# HG changeset patch # User agpetit # Date 1653463044 0 # Node ID e227d80e53bef3c59c3aea0c0ea41a65d0d7d34b "planemo upload for repository https://github.com/mesocentre-clermont-auvergne/aubi_piaf commit 48a10de1b21f94ab8019d9d0e4a43e0bd9d0c31e-dirty" diff -r 000000000000 -r e227d80e53be calculate_diameter.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/calculate_diameter.xml Wed May 25 07:17:24 2022 +0000 @@ -0,0 +1,75 @@ + + + mdanalysis + + &1 + ]]> + + + + + ^(ALA|CYS|ASP|GLU|PHE|GLY|HIS|ILE|LYS|LEU|MET|ASN|PRO|GLN|ARG|SER|THR|VAL|TRP|TYR|HSD|HSP)( (ALA|CYS|ASP|GLU|PHE|GLY|HIS|ILE|LYS|LEU|MET|ASN|PRO|GLN|ARG|SER|THR|VAL|TRP|TYR|HSD|HSP))( (ALA|CYS|ASP|GLU|PHE|GLY|HIS|ILE|LYS|LEU|MET|ASN|PRO|GLN|ARG|SER|THR|VAL|TRP|TYR|HSD|HSP))( (ALA|CYS|ASP|GLU|PHE|GLY|HIS|ILE|LYS|LEU|MET|ASN|PRO|GLN|ARG|SER|THR|VAL|TRP|TYR|HSD|HSP))*$ + + + ^(ALA|CYS|ASP|GLU|PHE|GLY|HIS|ILE|LYS|LEU|MET|ASN|PRO|GLN|ARG|SER|THR|VAL|TRP|TYR|HSD|HSP)( (ALA|CYS|ASP|GLU|PHE|GLY|HIS|ILE|LYS|LEU|MET|ASN|PRO|GLN|ARG|SER|THR|VAL|TRP|TYR|HSD|HSP))( (ALA|CYS|ASP|GLU|PHE|GLY|HIS|ILE|LYS|LEU|MET|ASN|PRO|GLN|ARG|SER|THR|VAL|TRP|TYR|HSD|HSP))( (ALA|CYS|ASP|GLU|PHE|GLY|HIS|ILE|LYS|LEU|MET|ASN|PRO|GLN|ARG|SER|THR|VAL|TRP|TYR|HSD|HSP))*$ + + + + + + + + + + + + + + + + + + + 10.1093/bioinformatics/btz107 + + diff -r 000000000000 -r e227d80e53be calculate_pore_diameter_aqp.py --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/calculate_pore_diameter_aqp.py Wed May 25 07:17:24 2022 +0000 @@ -0,0 +1,1064 @@ +#!/usr/bin/env python3 + +# coding: utf-8 +""" +This script allows to launch a calculation of the pore diameter of an aquaporin + as a function of time from a .gro file and an .xtc file. +At the end of the script, a table containing the evolution of the distance over + time is created. +# USAGE : calculate_pore_diameter_aqp.py -xtc xtc_file -gro gro_file + -npao npa1 Pattern (optional) -npas npa2 Pattern (optional) + -arro arR1 Pattern on H5 (optional) -arrs arR2 Pattern on HE (optional) + -v verbose (optional) -w work_directory (optional) + -o output_directory (optional) --gro_file_ext extension of gro file + (optional) --xtc_file_ext extension of xtc file (optional) + -log name of log file (optional) -o name of output file (optional). +""" + + +__all__ = [ + "calculate_length_proto", + "search_pattern", + "run_one_frame_npa_arr", + "run_one_frame_arr", + "run_all_frames_npa_arr", + "run_all_frames_arr", + "create_config_file", +] +__author__ = "Agnès-Elisabeth Petit" +__date__ = "29/04/2021" +__version__ = "1.0" +__copyright__ = "(c) 2022 CC-BY-NC-SA" + +# Library import +import argparse +import configparser +import logging +import os +import re +import sys + +import MDAnalysis as Mda + +import numpy as np + +import pandas as pd + +# Global variables + +# Functions + + +def test_setup(): + global args + args = parse_arguments() + args.verbose = True + + +def parse_arguments(): + parser = argparse.ArgumentParser( + description="This script allows to launch a calculation of the pore" + + " diameter of an aquaporin as a function of time from" + + " a .gro file and an .xtc file.", + formatter_class=argparse.ArgumentDefaultsHelpFormatter, + prefix_chars="-", + add_help=True, + ) + parser.add_argument( + "-v", + "--verbose", + action="store_true", + help="""Information messages to stderr""", + ) + parser.add_argument( + "-gro", "--gro_file", type=str, nargs=1, help="""My input .gro file""" + ) + parser.add_argument( + "-xtc", "--xtc_file", type=str, nargs=1, help="""My input .xtc file""" + ) + parser.add_argument( + "--gro_file_ext", type=str, nargs=1, help="""My input .gro file""" + ) + parser.add_argument( + "--xtc_file_ext", type=str, nargs=1, help="""My input .xtc file""" + ) + parser.add_argument( + "-w", "--work_directory", type=str, nargs=1, + help="""It's work Directory""" + ) + parser.add_argument( + "-od", + "--output_directory", + default="stdout", + type=str, + nargs=1, + help="""It's output Directory""", + ) + parser.add_argument( + "-npao", + "--npa_one", + type=str, + nargs=1, + help="""3-letter pattern of the 3 amino acids of npa1""", + ) + parser.add_argument( + "-npas", + "--npa_second", + type=str, + nargs=1, + help="""3-letter pattern of the 3 amino acids of npa2""", + ) + parser.add_argument( + "-arro", + "--arr_one", + type=str, + default="", + nargs=1, + help="""3-letter pattern of the 4 amino acids of first ArR on H5""", + ) + parser.add_argument( + "-arrs", + "--arr_second", + type=str, + default="", + nargs=1, + help="""3-letter pattern of the 4 amino acids of second ArR on HE""", + ) + parser.add_argument("-o", "--output", help="""Output for files""") + parser.add_argument("-log", "--log_output", help="""Output for files""") + return parser.parse_args() + + +def search_amino_acids_pattern(list_pattern, uni): + """ + Description:Creates a list that contains two lists. + The first one contains the residue numbers and the second one the residue + names for each amino acid in the pattern. + param list_pattern: list of the names of each amino acid of the pattern. + param uni: MDAnalysis universe. + return: list containing two lists. One containing residue numbers + and the other containing residue names. + """ + if args.verbose: + logging.info("\nFunction search_amino_acids_pattern") + logging.info("The input list is " + str(list_pattern)) + logging.info("The input universe is " + str(uni)) + if len(list_pattern) == 3: + slct_pattern = ( + "(resname " + + list_pattern[0] + + " or resname " + + list_pattern[1] + + " or resname " + + list_pattern[2] + + ") and name CA" + ) + else: + slct_pattern = ( + "(resname " + + list_pattern[0] + + " or resname " + + list_pattern[1] + + " or resname " + + list_pattern[2] + + " or resname " + + list_pattern[3] + + ") and name CA" + ) + if args.verbose: + logging.info("The selected pattern is : " + slct_pattern) + list_atm_npa = uni.select_atoms(slct_pattern).residues + list_all_num_resid = list_atm_npa.resids + if args.verbose: + logging.info( + "The list containing all the residue numbers associated" + + " with the pattern is : " + str(list_all_num_resid) + ) + list_all_name_resid = list_atm_npa.resnames + if args.verbose: + logging.info( + "The list containing all the residue names associated with the " + + "pattern is : " + str(list_all_name_resid) + ) + list_all_resid = [list_all_num_resid, list_all_name_resid] + if args.verbose: + logging.info( + "The list containing the lists of numbers and names of residues" + + " associated with the pattern is : " + str(list_all_resid) + ) + return list_all_resid + + +def calculate_length_proto(list_num_resid): + """ + Description : calculate the length of each protomer according to the number + of amino acids corresponding to the pattern. + param list_num_resid: list of amino acid numbers corresponding to the + pattern in the protein. + return: list of the length of each protomer. + """ + if args.verbose: + logging.info("\nFunction calculate_length_proto") + logging.info("The input list is " + str(list_num_resid)) + list_length_proto = [1, 0, 0, 0, 0, 0, 0, 0] + ind_list_length_proto = 0 + for i, v in enumerate(list_num_resid[1:]): + if int(v) < int(list_num_resid[i]): + ind_list_length_proto += 1 + list_length_proto[ind_list_length_proto] += 1 + else: + list_length_proto[ind_list_length_proto] += 1 + if args.verbose: + for i, v in enumerate(list_length_proto): + logging.info( + "The length of the protomer " + + str(i + 1) + + " is " + + str(v) + + " residues" + ) + return list_length_proto + + +def create_config_file(list_length_proto): + """ + Description : creates a Configparser object that describes the start and + end indices of each protomer. + param list_length_proto: list of the length of each protomer. + return: Configparser object that describes the start and end indices + of each protomer. + """ + if args.verbose: + logging.info("\nFunction create_config_file") + logging.info("The input list is " + str(list_length_proto)) + config = configparser.ConfigParser() + proto_prev = "" + for aqp in range(1, 3): + for p in range(1, 5): + if aqp == 1 and p == 1: + proto_current = "AQP" + str(aqp) + ",P" + str(p) + config[proto_current] = {} + config.set(proto_current, "start", str(0)) + config.set(proto_current, "end", str(list_length_proto[0] - 1)) + proto_prev = proto_current + if args.verbose: + logging.info(proto_current + " starts at index " + + str(config["AQP1,P1"]["start"]) + + " and finish at index " + + str(config["AQP1,P1"]["end"])) + else: + proto_current = "AQP" + str(aqp) + ",P" + str(p) + config[proto_current] = {} + if aqp == 1 and p == 2: + config.set(proto_current, "start", + str(int(config[proto_prev]["start"]) + + list_length_proto[p-2] - 1)) + else: + config.set(proto_current, "start", + str(int(config[proto_prev]["start"]) + + list_length_proto[p-2])) + config.set(proto_current, "end", + str(int(config[proto_prev]["end"]) + + list_length_proto[p-1])) + proto_prev = proto_current + if args.verbose: + logging.info( + proto_current + + " starts at index " + + config[proto_current]["start"] + + " and finish at index " + + config[proto_current]["end"] + ) + if args.verbose: + logging.info( + "The sections of the settings object are : " + + str(config.sections()) + ) + logging.info( + "The keys for each section of the settings object are: " + + str(list(config["AQP1,P3"].keys())) + ) + return config + + +def search_pattern(list_all_resid, config, list_pattern, pattern_resid, uni): + """ + Description : creates the dictionary that contains the name, number and + position of the residue and the key for the following dictionary. + param list_all_resid: list containing two lists. One containing residue + numbers and the other containing residue names. + param config: Configparser object that describes the start and end indices + of each protomer. + param list_pattern: list of the names of each amino acid of the pattern. + param pattern_resid: string that gives the pattern (NPA1,NPA2,ArR1 ou ArR2) + in which we are. + param uni: MDAnalysis universe + return: dictionary which contains as key the name of the + aquaporin, the protomer and the residue, as well as the residue number. + The value contains the name, the number and the position of the residue, + as well as the key of the next dictionary. + """ + if args.verbose: + logging.info("\nFunction search_pattern") + logging.info("The first input argument is " + str(list_all_resid)) + logging.info("The second input argument is a configParser object") + logging.info("The third input argument is " + str(list_pattern)) + logging.info("The fourth input argument is " + str(pattern_resid)) + logging.info("The fourth input argument is " + str(uni)) + num_ca_npa = 0 + num_ca_arr = 0 + dict_resid_pattern = {} + str_pattern = "".join(list_pattern) + for aqp in range(1, 3): + for p in range(1, 5): + list_ind_temp_resid = [] + list_ind_final_resid = [] + proto = "AQP" + str(aqp) + ",P" + str(p) + ss_name_list = list( + list_all_resid[1][ + int(config[proto]["start"]): int(config[proto]["end"]) + ] + ) + ss_name_str = "".join(ss_name_list) + pattern = re.compile(str_pattern) + for v in pattern.finditer(ss_name_str): + if args.verbose: + logging.info( + "The pattern " + str(pattern) + " is searched in " + + ss_name_str + ) + if aqp == 1 and p == 1: + list_ind_temp_resid.append(int(v.start() / 3)) + else: + list_ind_temp_resid.append( + int(v.start() / 3) + int(config[proto]["start"]) + ) + if args.verbose: + logging.info("The temporary index list is " + + str(list_ind_temp_resid)) + for ind_current in list_ind_temp_resid: + val_one = list_all_resid[0][ind_current] + val_two = list_all_resid[0][ind_current + 1] + val_three = list_all_resid[0][ind_current + 2] + if val_one + 1 == val_two and val_one + 2 == val_three: + if pattern_resid == "ArR1" or pattern_resid == "ArR2": + val_four = list_all_resid[0][ind_current + 3] + if val_one + 3 == val_four: + list_ind_final_resid.append(ind_current) + else: + list_ind_final_resid.append(ind_current) + list_ind_final_resid.append(ind_current + 1) + list_ind_final_resid.append(ind_current + 2) + if len(list_ind_final_resid) == 0: + if args.verbose: + logging.critical("The pattern is not found " + + "in the protein sequence") + print("The pattern is not found in the protein sequence") + sys.exit(1) + if args.verbose: + logging.info("The final index list is " + + str(list_ind_final_resid)) + ind_list = [] + for ind, val_ind in enumerate(list_ind_final_resid): + ind_list.append(ind) + key = ( + proto + + "," + + list_all_resid[1][val_ind] + + "," + + str(list_all_resid[0][val_ind]) + ) + if args.verbose: + logging.info("The key of dictionary is " + key) + slct_resid = ( + "(resid " + str(list_all_resid[0][val_ind]) + + ") and name CA" + ) + if args.verbose: + logging.info("The selected residue is : " + slct_resid) + resid = uni.select_atoms(slct_resid) + if args.verbose: + logging.info("The AtomGroup is " + str(resid)) + if pattern_resid == "ArR1": + new_key = "ArR1," + proto + if args.verbose: + logging.info("The key of next dictionary is " + + new_key) + position_ca = resid.positions[num_ca_arr] + num_ca_arr += 1 + elif pattern_resid == "ArR2": + new_key = "ArR2," + proto + if args.verbose: + logging.info("The key of next dictionary is " + + new_key) + position_ca = resid.positions[num_ca_arr] + num_ca_arr += 1 + else: + if (ind - 3) in ind_list or pattern_resid == "NPA2": + new_key = "NPA2," + proto + if args.verbose: + logging.info("The key of next dictionary is " + + new_key) + position_ca = resid.positions[num_ca_npa] + else: + new_key = "NPA1," + proto + if args.verbose: + logging.info("The key of next dictionary is " + + new_key) + position_ca = resid.positions[num_ca_npa] + dict_resid_pattern[key] = [ + list_all_resid[1][val_ind], + list_all_resid[0][val_ind], + position_ca, + new_key, + ] + if args.verbose: + logging.info( + "The value associated at the key " + + key + + " is " + + str(dict_resid_pattern[key]) + ) + if len(list_ind_final_resid) > 1: + num_ca_npa += 1 + if args.verbose: + logging.info("The dictionary contains" + str(dict_resid_pattern)) + return dict_resid_pattern + + +def search_resid_positions(dict_resid_pattern, uni): + """ + Description : creates the dictionary that contains the position of the + barycenter of the alpha carbons of NPA and ArR. + param dict_resid_pattern: dictionary which contains as key the name of the + aquaporin, the protomer and the residue, as well as the residue number. + The value contains the name, the number and the position of the residue, + as well as the key of the next dictionary. + param uni: MDAnalysis universe. + return: dictionary which contains as key the name of the pattern, + the aquaporin and the protomer. The value associated with the key contain + the position of the barycenter of the pattern. + """ + if args.verbose: + logging.info("\nFunction search_resid_positions") + logging.info("The input dictionary is " + str(dict_resid_pattern)) + logging.info("The input universe is " + str(uni)) + dict_pos_resid = {} + for npa in range(1, 3): + num_proto = 0 + for aqp in range(1, 3): + for p in range(1, 5): + list_atm_npa = [] + key_npa = "NPA" + str(npa) + ",AQP" + str(aqp) + ",P" + str(p) + key_arr1 = "ArR1,AQP" + str(aqp) + ",P" + str(p) + key_arr2 = "ArR2,AQP" + str(aqp) + ",P" + str(p) + for k, v in dict_resid_pattern.items(): + if key_npa == v[3]: + list_atm_npa.append(v[1]) + elif key_arr1 == v[3]: + dict_pos_resid[key_arr1] = v[2] + elif key_arr2 == v[3]: + dict_pos_resid[key_arr2] = v[2] + if len(list_atm_npa) > 0: + slct_pattern = ( + "(resid " + + str(list_atm_npa[0]) + + " or resid " + + str(list_atm_npa[1]) + + " or resid " + + str(list_atm_npa[2]) + + ") and name CA" + ) + if args.verbose: + logging.info("The selected pattern is " + slct_pattern) + atom_group_pattern = uni.select_atoms(slct_pattern) + if args.verbose: + logging.info(str(atom_group_pattern)) + deb = 0 + 3 * num_proto + fin = +3 + 3 * num_proto + atm_proto_aqp = atom_group_pattern[deb:fin] + if args.verbose: + logging.info("deb : " + str(deb) + " fin : " + + str(fin)) + logging.info("The selected AtomGroup is " + + str(atm_proto_aqp)) + dict_pos_resid[key_npa] = atm_proto_aqp.centroid() + num_proto += 1 + if args.verbose: + logging.info("The dictionary contains " + str(dict_pos_resid)) + return dict_pos_resid + + +def calculate_euclidean_distance(dict_pos_resid, choice_measure): + """ + Description : creates the dictionary that contains the Euclidean distance + between ArR and NPA1 or NPA2. + param dict_pos_resid: dictionary which contains as key the name of the + pattern, the aquaporin and the protomer. + The value contains the position of the barycenter of the pattern. + param choice_measure: variable that contains ArR-ArR or NPA-ArR. + return: dictionary which contains as key the name of the couple, + the aquaporin and the protomer. + The value contains the euclidean distance between the barycenters of + the two motifs of the couple. + """ + if args.verbose: + logging.info("\nFunction calculate_euclidean_distance") + logging.info("The input dictionary is " + str(dict_pos_resid)) + logging.info("The distance will be calculated between" + + choice_measure) + dict_pair_dist = {} + if choice_measure == "NPA-ArR": + for npa in range(1, 3): + for aqp in range(1, 3): + for p in range(1, 5): + key_npa = "NPA" + str(npa) + ",AQP" + str(aqp) \ + + ",P" + str(p) + key_arr1 = "ArR1,AQP" + str(aqp) + ",P" + str(p) + new_key = "ArR-NPA" + str(npa) + ",AQP" + str(aqp) \ + + ",P" + str(p) + dict_pair_dist[new_key] = np.linalg.norm( + dict_pos_resid[key_npa] - dict_pos_resid[key_arr1] + ) + if args.verbose: + logging.info( + "Key NPA : " + + key_npa + + " value : " + + str(dict_pos_resid[key_npa]) + ) + logging.info( + "Key ArR : " + + key_arr1 + + " value : " + + str(dict_pos_resid[key_arr1]) + ) + logging.info( + "The value associated at the key " + + new_key + + " is " + + str(dict_pair_dist[new_key]) + ) + else: + for aqp in range(1, 3): + for p in range(1, 5): + key_arr1 = "ArR1,AQP" + str(aqp) + ",P" + str(p) + key_arr2 = "ArR2,AQP" + str(aqp) + ",P" + str(p) + new_key = "ArR1-ArR2,AQP" + str(aqp) + ",P" + str(p) + dict_pair_dist[new_key] = np.linalg.norm( + dict_pos_resid[key_arr1] - dict_pos_resid[key_arr2] + ) + if args.verbose: + logging.info( + "Key ArR1 : " + + key_arr1 + + " value : " + + str(dict_pos_resid[key_arr1]) + ) + logging.info( + "Key ArR2 : " + + key_arr2 + + " value : " + + str(dict_pos_resid[key_arr2]) + ) + logging.info( + "The value associated at the key " + + new_key + + " is " + + str(dict_pair_dist[new_key]) + ) + if args.verbose: + logging.info("The dictionary contains " + str(dict_pair_dist)) + return dict_pair_dist + + +def run_one_frame_npa_arr(list_resid_npa1, list_resid_npa2, list_resid_arr, + uni): + """ + Description: compiles the different functions to create the dict_pair_dist + dictionary for one frame. + param list_resid_npa1: list containing the names of the residues + constituting the NPA1. + param list_resid_npa2: list containing the names of the residues + constituting the NPA2. + param list_resid_arr: list containing the names of the residues + constituting the ArR. + param uni: MDAnalysis universe. + return: dictionary which contains as key the name of the couple, + the aquaporin and the protomer. + The value contains the euclidean distance between the barycenters of + the two motifs of the couple. + """ + if args.verbose: + logging.info("\nFunction runForOneFrame") + logging.info("The first input parameter is " + str(list_resid_npa1)) + logging.info("The second input parameter is " + str(list_resid_npa2)) + logging.info("The third input parameter is " + str(list_resid_arr)) + logging.info("The fourth input parameter is " + str(uni)) + choice_measure = "NPA-ArR" + if list_resid_npa1 == list_resid_npa2: + if args.verbose: + logging.info("Pattern NPA1 identical to pattern NPA2") + pattern = "NPA1" + list_all_resid_npa = search_amino_acids_pattern(list_resid_npa1, uni) + list_length_proto_npa = \ + calculate_length_proto(list(list_all_resid_npa[0])) + config_npa = create_config_file(list_length_proto_npa) + dict_resid_pattern = search_pattern( + list_all_resid_npa, config_npa, list_resid_npa1, pattern, uni + ) + else: + if args.verbose: + logging.info("Pattern NPA1 different from the NPA2 pattern") + # NPA1 + pattern = "NPA1" + list_all_resid_npa = search_amino_acids_pattern(list_resid_npa1, uni) + list_length_proto_npa = \ + calculate_length_proto(list(list_all_resid_npa[0])) + config_npa1 = create_config_file(list_length_proto_npa) + dict_resid_pattern = search_pattern( + list_all_resid_npa, config_npa1, list_resid_npa1, pattern, uni + ) + # NPA2 + pattern = "NPA2" + list_all_resid_npa = search_amino_acids_pattern(list_resid_npa2, uni) + list_length_proto_npa = \ + calculate_length_proto(list(list_all_resid_npa[0])) + config_npa2 = create_config_file(list_length_proto_npa) + dict_resid_pattern.update( + search_pattern( + list_all_resid_npa, config_npa2, list_resid_npa2, pattern, uni + ) + ) + # ArR + pattern = "ArR1" + list_all_resid_arr = search_amino_acids_pattern(list_resid_arr, uni) + list_length_proto_arr = \ + calculate_length_proto(list(list_all_resid_arr[0])) + config_arr = create_config_file(list_length_proto_arr) + dict_resid_pattern.update( + search_pattern(list_all_resid_arr, config_arr, list_resid_arr, + pattern, uni) + ) + # dict position + dict_pos_resid = search_resid_positions(dict_resid_pattern, uni) + # dict distance + dict_pair_dist = \ + calculate_euclidean_distance(dict_pos_resid, choice_measure) + return dict_pair_dist + + +def run_one_frame_arr(list_resid_arr1, list_resid_arr2, uni): + """ + Description: compiles the different functions to create the dict_pair_dist + dictionary for one frame. + param list_resid_arr1: list containing the names of the residues + constituting the ArR1. + param list_resid_arr2: list_resid_arr2, list containing the names of + the residues constituting the ArR2. + param uni: MDAnalysis universe. + return: dictionary which contains as key the name of the couple, + the aquaporin and the protomer. + The value contains the euclidean distance between the barycenters of + the two motifs of the couple. + """ + if args.verbose: + logging.info("\nFunction runForOneFrame") + logging.info("The first input parameter is " + str(list_resid_arr1)) + logging.info("The second input parameter is " + str(list_resid_arr2)) + logging.info("The third input parameter is " + str(uni)) + dict_resid_pattern = {} + # ArR1 + pattern = "ArR1" + list_all_resid_arr1 = search_amino_acids_pattern(list_resid_arr1, uni) + list_length_proto_arr1 = \ + calculate_length_proto(list(list_all_resid_arr1[0])) + config_arr1 = create_config_file(list_length_proto_arr1) + dict_resid_pattern.update( + search_pattern(list_all_resid_arr1, config_arr1, list_resid_arr1, + pattern, uni) + ) + # ArR2 + pattern = "ArR2" + list_all_resid_arr2 = search_amino_acids_pattern(list_resid_arr2, uni) + list_length_proto_arr2 = \ + calculate_length_proto(list(list_all_resid_arr2[0])) + config_arr2 = create_config_file(list_length_proto_arr2) + dict_resid_pattern.update( + search_pattern(list_all_resid_arr2, config_arr2, list_resid_arr2, + pattern, uni) + ) + # dict position + dict_pos_resid = search_resid_positions(dict_resid_pattern, uni) + # dict distance + choice_measure = "ArR-ArR" + dict_pair_dist = \ + calculate_euclidean_distance(dict_pos_resid, choice_measure) + return dict_pair_dist + + +def run_all_frames_npa_arr( + list_resid_npa1, list_resid_npa2, list_resid_arr, col_number, uni +): + """ + Description: creates the table containing the pore diameter of an aquaporin + over time. + param list_resid_npa1: list containing the names of the residues + constituting the NPA1. + param list_resid_npa2: list containing the names of the residues + constituting the NPA2. + param list_resid_arr: list containing the names of the residues + constituting the ArR. + param col_number: number of columns in the table + param uni: MDAnalysis universe. + return: list containing an array and a key list. The table containing the + pore diameter of an aquaporin over time. + """ + if args.verbose: + logging.info("\nFunction runForAllFrame") + logging.info("The first input parameter is " + str(list_resid_npa1)) + logging.info("The second input parameter is " + str(list_resid_npa2)) + logging.info("The third input parameter is " + str(list_resid_arr)) + logging.info("The fourth input parameter is " + str(col_number)) + logging.info("The fifth input parameter is " + str(uni)) + nbr_frame = len(uni.trajectory) + if args.verbose: + logging.info("The number of frame is " + str(nbr_frame)) + tab_pair_dist = np.empty((nbr_frame, col_number)) + if args.verbose: + logging.info( + "The dimensions of the table of means and standard deviation are" + + " as follows " + str(tab_pair_dist.shape) + ) + list_key = [] + pattern_arr = "" + pattern_npa1 = "" + pattern_npa2 = "" + dict_prot = { + "ALA": "A", + "CYS": "C", + "ASP": "D", + "GLU": "E", + "PHE": "F", + "GLY": "G", + "HIS": "H", + "ILE": "I", + "LYS": "K", + "LEU": "L", + "MET": "M", + "ASN": "N", + "PRO": "P", + "GLN": "Q", + "ARG": "R", + "SER": "S", + "THR": "T", + "VAL": "V", + "TRP": "W", + "TYR": "Y", + "HSD": "H", + "HSP": "H", + } + for aa in list_resid_arr: + pattern_arr += dict_prot[aa] + for aa in list_resid_npa1: + pattern_npa1 += dict_prot[aa] + for aa in list_resid_npa2: + pattern_npa2 += dict_prot[aa] + for ts in uni.trajectory: + if args.verbose: + logging.info("Frame " + str(uni.trajectory.frame)) + logging.info(str(ts)) + dict_pair_dist = run_one_frame_npa_arr( + list_resid_npa1, list_resid_npa2, list_resid_arr, uni + ) + tab_pair_dist[uni.trajectory.frame][0] = uni.trajectory.time + list_key = ["Time in ps"] + num_npa_proto = 0 + for npa in range(1, 3): + if npa == 1: + pattern_complete = "," + pattern_arr + "-" + pattern_npa1 + "1" + else: + pattern_complete = "," + pattern_arr + "-" + pattern_npa2 + "2" + for aqp in range(1, 3): + for p in range(1, 5): + num_npa_proto += 1 + key1 = "ArR-NPA" + str(npa) + ",AQP" + str(aqp)\ + + ",P" + str(p) + key2 = "AQP" + str(aqp) + ",P" + str(p) + pattern_complete\ + + " (Angstroms)" + tab_pair_dist[uni.trajectory.frame][num_npa_proto] = \ + dict_pair_dist[key1] + list_key.append(key2) + list_out = [tab_pair_dist, list_key] + return list_out + + +def run_all_frames_arr(list_resid_arr1, list_resid_arr2, col_number, uni): + """ + Description: creates the table containing the pore diameter of an aquaporin + over time. + param list_resid_arr1: list containing the names of the residues + constituting the ArR1. + param list_resid_arr2: list containing the names of the residues + constituting the ArR2. + param col_number: number of columns in the table + param uni: MDAnalysis universe. + return: list containing an array and a key list. The table containing the + pore diameter of an aquaporin over time. + """ + if args.verbose: + logging.info("\nFunction runForAllFrame") + logging.info("The first input parameter is " + str(list_resid_arr1)) + logging.info("The second input parameter is " + str(list_resid_arr2)) + logging.info("The third input parameter is " + str(col_number)) + logging.info("The fourth input parameter is " + str(uni)) + nbr_frame = len(uni.trajectory) + if args.verbose: + logging.info("The number of frame is " + str(nbr_frame)) + tab_pair_dist = np.empty((nbr_frame, col_number)) + if args.verbose: + logging.info( + "The dimensions of the table of means and standard deviation" + + " are as follows " + str(tab_pair_dist.shape) + ) + list_key = [] + pattern1 = "" + pattern2 = "" + dict_prot = { + "ALA": "A", + "CYS": "C", + "ASP": "D", + "GLU": "E", + "PHE": "F", + "GLY": "G", + "HIS": "H", + "ILE": "I", + "LYS": "K", + "LEU": "L", + "MET": "M", + "ASN": "N", + "PRO": "P", + "GLN": "Q", + "ARG": "R", + "SER": "S", + "THR": "T", + "VAL": "V", + "TRP": "W", + "TYR": "Y", + "HSD": "H", + "HSP": "H", + } + for aa in list_resid_arr1: + pattern1 += dict_prot[aa] + for aa in list_resid_arr2: + pattern2 += dict_prot[aa] + for ts in uni.trajectory: + if args.verbose: + logging.info("Frame " + str(uni.trajectory.frame)) + logging.info(str(ts)) + dict_pair_dist = run_one_frame_arr(list_resid_arr1, list_resid_arr2, + uni) + tab_pair_dist[uni.trajectory.frame][0] = uni.trajectory.time + list_key = ["Time (ps)"] + num_proto = 0 + for aqp in range(1, 3): + for p in range(1, 5): + num_proto += 1 + key1 = "ArR1-ArR2,AQP" + str(aqp) + ",P" + str(p) + key2 = ( + "AQP" + str(aqp) + ",P" + str(p) + "," + pattern1 + + "-" + pattern2 + " (Angstroms)" + ) + tab_pair_dist[uni.trajectory.frame][num_proto] = \ + dict_pair_dist[key1] + list_key.append(key2) + list_out = [tab_pair_dist, list_key] + return list_out + + +def create_final_dataframe( + list_resid_arr1, list_resid_arr2, list_resid_npa1, list_resid_npa2, uni +): + """ + Description: creates the final dataframe. + param list_resid_arr1: list containing the arr1 pattern + param list_resid_arr2: list containing the arr2 pattern + param list_resid_npa1: list containing the npa1 pattern + param list_resid_npa2: list containing the npa2 pattern + param uni: MDAnalysis universe + return: final dataframe + """ + if args.verbose: + logging.info("\nFunction runForAllFrame") + logging.info("The first input parameter is " + str(list_resid_arr1)) + logging.info("The second input parameter is " + str(list_resid_arr2)) + logging.info("The third input parameter is " + str(list_resid_npa1)) + logging.info("The fourth input parameter is " + str(list_resid_npa2)) + logging.info("The fifth input parameter is " + str(uni)) + if list_resid_npa1 is None and list_resid_npa2 is None: + if len(list_resid_arr1) >= 4 and len(list_resid_arr2) >= 4: + columns_number = 9 + list_out = run_all_frames_arr( + list_resid_arr1, list_resid_arr2, columns_number, uni + ) + else: + if args.verbose: + if len(list_resid_arr1) < 4 <= len(list_resid_arr2): + logging.critical("Pattern1 must be provided") + elif len(list_resid_arr1) < 4 and len(list_resid_arr2) < 4: + logging.critical("Pattern1 and Pattern2 must be provided") + elif len(list_resid_arr1) >= 4 > len(list_resid_arr2): + logging.critical("Pattern2 must be provided") + print("Pattern error : please read the log file or help") + sys.exit(2) + elif list_resid_npa1 is None and list_resid_npa2 is not None: + if args.verbose: + if len(list_resid_arr1) < 4 <= len(list_resid_arr2): + logging.critical("PatternArr1 must be provided") + logging.critical("Please, do not put patternArr2") + logging.critical("PatternNPA1 must be provided") + elif len(list_resid_arr1) < 4 and len(list_resid_arr2) < 4: + logging.critical("PatternArr1 must be provided") + logging.critical("PatternNPA1 must be provided") + elif len(list_resid_arr1) >= 4 > len(list_resid_arr2): + logging.critical("PatternNPA1 must be provided") + else: + logging.critical("Please, do not put patternArr2") + logging.critical("PatternNPA1 must be provided") + print("Pattern error : please read the log file or help") + sys.exit(2) + elif list_resid_npa1 is not None and list_resid_npa2 is None: + if args.verbose: + if len(list_resid_arr1) < 4 <= len(list_resid_arr2): + logging.critical("PatternArr1 must be provided") + logging.critical("Please, do not put patternArr2") + logging.critical("PatternNPA2 must be provided") + elif len(list_resid_arr1) < 4 and len(list_resid_arr2) < 4: + logging.critical("PatternArr1 must be provided") + logging.critical("PatternNPA2 must be provided") + elif len(list_resid_arr1) >= 4 > len(list_resid_arr2): + logging.critical("PatternNPA1 must be provided") + else: + logging.critical("Please, do not put patternArr2") + logging.critical("PatternNPA2 must be provided") + print("Pattern error : please read the log file or help") + sys.exit(2) + else: + if ( + list_resid_npa1 is not None + and list_resid_npa2 is not None + and len(list_resid_arr1) >= 4 > len(list_resid_arr2) + ): + columns_number = 17 + list_out = run_all_frames_npa_arr( + list_resid_npa1, list_resid_npa2, list_resid_arr1, + columns_number, uni + ) + else: + if len(list_resid_arr1) < 4 <= len(list_resid_arr2): + logging.critical("PatternArr1 must be provided") + logging.critical("Please, do not put patternArr2") + elif len(list_resid_arr1) < 4 and len(list_resid_arr2) < 4: + logging.critical("Pattern1 must be provided") + print("Pattern error : please read the log file or help") + sys.exit(2) + list_std = list(np.std(list_out[0], axis=0)) + list_mean = list(np.mean(list_out[0], axis=0)) + np_mean_around = list(np.around(list_mean, decimals=3)) + np_std_around = list(np.around(list_std, decimals=3)) + np_mean_around[0] = "Mean" + np_std_around[0] = "Std" + np_mean_around = np.array([np_mean_around]) + np_std_around = np.array([np_std_around]) + np_mean_std_around = np.concatenate((np_mean_around, np_std_around), + axis=0) + tab_pair_dist = np.concatenate((np_mean_std_around, list_out[0]), axis=0) + df_dist = pd.DataFrame(tab_pair_dist, columns=list_out[1]) + return df_dist + + +# Class + + +if __name__ == "__main__": + args = parse_arguments() + out_file_name = "test" + file_name_log = out_file_name + ".log" + if args.verbose: + if args.log_output: + if os.path.isfile(args.log_output): + os.remove(args.log_output) + logging.basicConfig( + filename=args.log_output, + format="%(levelname)s - %(message)s", + level=logging.INFO, + ) + else: + if os.path.isfile(file_name_log): + os.remove(file_name_log) + logging.basicConfig( + filename=file_name_log, + format="%(levelname)s - %(message)s", + level=logging.INFO, + ) + logging.info("verbose mode on") + gro_file = '' + xtc_file = '' + if args.gro_file: + gro_file = os.path.basename(args.gro_file[0]) + else: + logging.critical("A .gro file must be provided") + if args.xtc_file: + xtc_file = os.path.basename(args.xtc_file[0]) + else: + logging.critical("A .xtc file must be provided") + if args.work_directory: + work_directory = args.work_directory[0] + else: + work_directory = os.path.dirname(args.gro_file[0]) + if not work_directory.endswith("/"): + work_directory += "/" + output_directory = args.output_directory[0] + if args.output: + output = args.output + else: + output = "" + os.chdir(work_directory) + if args.gro_file_ext and args.xtc_file_ext: + u = Mda.Universe( + args.gro_file[0], + args.xtc_file[0], + topology_format=args.gro_file_ext[0], + format=args.xtc_file_ext[0], + ) + else: + u = Mda.Universe(args.gro_file[0], args.xtc_file[0]) + if args.verbose: + logging.info("Load universe : " + str(u)) + if args.npa_one: + resid_npa1 = args.npa_one[0].split() + else: + resid_npa1 = args.npa_one + if args.npa_second: + resid_npa2 = args.npa_second[0].split() + else: + resid_npa2 = args.npa_second + if args.arr_one: + resid_arr1 = args.arr_one[0].split() + else: + resid_arr1 = args.arr_one + if args.arr_second: + resid_arr2 = args.arr_second[0].split() + else: + resid_arr2 = args.arr_second + df_final = create_final_dataframe(resid_arr1, resid_arr2, + resid_npa1, resid_npa2, u) + if len(output_directory) > 2: + if not os.path.exists(output_directory): + os.makedirs(output_directory) + os.chdir(output_directory) + if len(output) > 2: + df_final.to_csv(output, sep="\t", index=False) + else: + file_name_tabular = out_file_name + "PairDist.tabular" + df_final.to_csv(file_name_tabular, sep="\t", index=False) diff -r 000000000000 -r e227d80e53be test-data/PIP2.1_test.gro --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/PIP2.1_test.gro Wed May 25 07:17:24 2022 +0000 @@ -0,0 +1,311583 @@ +Title +311580 + 21PRO N 1 9.565 4.619 3.776 0.0045 -0.2596 0.6104 + 21PRO HN1 2 9.522 4.529 3.786 1.1115 -0.9710 -0.6445 + 21PRO HN2 3 9.532 4.649 3.686 -2.6758 -1.1302 1.2213 + 21PRO CD 4 9.714 4.598 3.786 -0.3513 -0.4386 0.1590 + 21PRO HD1 5 9.761 4.672 3.718 2.1210 -2.2199 -0.1970 + 21PRO HD2 6 9.753 4.498 3.757 -2.8667 -1.7053 0.7993 + 21PRO CA 7 9.530 4.702 3.891 -0.1036 -0.0665 -0.2183 + 21PRO HA 8 9.475 4.630 3.949 0.7442 -1.8090 -1.5067 + 21PRO CB 9 9.661 4.758 3.952 -0.0379 0.2376 -0.2501 + 21PRO HB1 10 9.652 4.771 4.062 0.3660 -1.1393 -0.0410 + 21PRO HB2 11 9.702 4.846 3.898 0.9785 0.4254 0.7901 + 21PRO CG 12 9.752 4.640 3.929 0.0351 0.9488 -0.3848 + 21PRO HG1 13 9.858 4.668 3.942 0.6992 0.7203 -4.0324 + 21PRO HG2 14 9.723 4.551 3.988 -1.9700 2.1684 0.6013 + 21PRO C 15 9.443 4.817 3.855 0.2758 0.5760 -0.6756 + 21PRO O 16 9.423 4.848 3.740 -0.5738 -0.1499 0.2059 + 22ALA N 17 9.386 4.883 3.953 0.0484 -0.1770 0.1724 + 22ALA HN 18 9.407 4.860 4.047 -1.0930 0.0514 0.4972 + 22ALA CA 19 9.294 4.995 3.931 -0.6841 0.0014 -0.3879 + 22ALA HA 20 9.218 4.963 3.861 -2.2713 0.4371 1.0726 + 22ALA CB 21 9.227 5.042 4.058 -0.6618 0.0511 -0.1870 + 22ALA HB1 22 9.156 4.972 4.107 0.1978 -0.9040 -0.2613 + 22ALA HB2 23 9.170 5.136 4.048 -1.9056 -0.8135 -1.5382 + 22ALA HB3 24 9.316 5.058 4.123 0.6044 0.0473 -1.8383 + 22ALA C 25 9.360 5.120 3.869 -0.3255 0.1495 -0.7970 + 22ALA O 26 9.480 5.129 3.861 -0.7570 -0.1592 -0.1961 + 23PRO N 27 9.287 5.220 3.824 -0.0547 0.2055 -0.3207 + 23PRO CD 28 9.149 5.202 3.773 -0.2438 0.1350 -0.3265 + 23PRO HD1 29 9.068 5.220 3.847 -1.0471 -0.3249 -1.0672 + 23PRO HD2 30 9.141 5.098 3.735 0.1497 -0.7458 1.8644 + 23PRO CA 31 9.333 5.355 3.800 0.5340 -0.2370 0.1307 + 23PRO HA 32 9.420 5.341 3.739 -0.2948 -3.3635 -0.5027 + 23PRO CB 33 9.224 5.426 3.723 0.3405 0.1393 0.7677 + 23PRO HB1 34 9.259 5.490 3.638 -1.0735 0.1733 0.1758 + 23PRO HB2 35 9.171 5.494 3.793 0.8335 1.2151 0.1393 + 23PRO CG 36 9.131 5.313 3.672 1.1285 0.4409 0.3812 + 23PRO HG1 37 9.028 5.348 3.651 1.5740 1.3484 -0.3942 + 23PRO HG2 38 9.176 5.280 3.576 -2.3694 1.9885 -1.9996 + 23PRO C 39 9.371 5.422 3.937 0.0521 0.3019 0.9006 + 23PRO O 40 9.283 5.447 4.017 0.0606 0.4752 0.7775 + 24LEU N 41 9.497 5.460 3.964 -0.3810 -0.4528 0.1255 + 24LEU HN 42 9.570 5.446 3.896 -0.8522 1.6489 -0.8980 + 24LEU CA 43 9.548 5.518 4.087 -0.3438 -0.0945 0.0711 + 24LEU HA 44 9.529 5.441 4.160 0.9431 -0.0392 0.5004 + 24LEU CB 45 9.701 5.542 4.076 0.4855 0.1475 -0.5559 + 24LEU HB1 46 9.715 5.596 3.980 -1.0963 1.7996 0.0794 + 24LEU HB2 47 9.738 5.438 4.063 -0.0221 0.2450 -3.4014 + 24LEU CG 48 9.776 5.611 4.190 0.3593 -0.4519 -0.3562 + 24LEU HG 49 9.733 5.713 4.199 0.1545 -0.6847 1.7210 + 24LEU CD1 50 9.763 5.518 4.313 0.4310 0.7204 0.5893 + 24LEU HD11 51 9.791 5.566 4.409 0.0063 1.1010 0.5273 + 24LEU HD12 52 9.825 5.427 4.295 -1.4872 -0.6812 0.6920 + 24LEU HD13 53 9.660 5.477 4.325 -0.2827 1.5485 -1.9777 + 24LEU CD2 54 9.933 5.633 4.151 0.3928 0.4695 0.8960 + 24LEU HD21 55 9.938 5.731 4.099 2.3470 0.8747 1.7668 + 24LEU HD22 56 9.977 5.564 4.076 -0.5242 2.0489 -1.2129 + 24LEU HD23 57 9.998 5.645 4.240 2.0423 -0.5315 -0.1239 + 24LEU C 58 9.474 5.651 4.123 0.6996 -0.1361 0.6243 + 24LEU O 59 9.422 5.679 4.229 -0.1658 -0.1435 0.7133 + 25PHE N 60 9.462 5.740 4.022 -0.5191 -0.2231 0.2680 + 25PHE HN 61 9.505 5.726 3.934 -1.1041 1.5467 -0.3360 + 25PHE CA 62 9.358 5.838 4.006 -0.0200 0.4431 -0.9036 + 25PHE HA 63 9.279 5.820 4.077 -0.1842 1.0168 -0.9324 + 25PHE CB 64 9.411 5.983 4.022 0.1611 0.0144 0.5997 + 25PHE HB1 65 9.446 5.993 4.127 2.2988 -0.7300 0.0100 + 25PHE HB2 66 9.332 6.055 3.991 2.1722 1.4452 -1.5147 + 25PHE CG 67 9.544 6.012 3.947 0.0243 0.3701 0.0151 + 25PHE CD1 68 9.542 6.088 3.832 0.6491 -0.2493 -0.0207 + 25PHE HD1 69 9.450 6.128 3.791 0.1219 0.2316 1.5460 + 25PHE CE1 70 9.652 6.107 3.751 0.5480 -0.2825 -0.0823 + 25PHE HE1 71 9.641 6.158 3.657 0.1273 0.8252 0.5549 + 25PHE CZ 72 9.775 6.052 3.786 -0.5080 0.6307 0.4585 + 25PHE HZ 73 9.845 6.041 3.704 -2.1597 -3.9201 -0.6972 + 25PHE CD2 74 9.670 5.954 3.983 -0.0819 -0.2661 0.7790 + 25PHE HD2 75 9.665 5.886 4.067 -1.0201 0.0550 1.0061 + 25PHE CE2 76 9.783 5.979 3.898 -0.5475 -0.1290 -0.3792 + 25PHE HE2 77 9.878 5.938 3.930 -0.3567 1.7609 1.7986 + 25PHE C 78 9.291 5.825 3.875 -0.5728 -0.0880 0.9312 + 25PHE O 79 9.358 5.783 3.780 0.4292 0.0680 0.4181 + 26ASP N 80 9.162 5.854 3.869 -0.6789 -0.3558 0.3674 + 26ASP HN 81 9.110 5.878 3.950 1.3212 2.2255 1.0014 + 26ASP CA 82 9.081 5.848 3.755 0.0408 0.3531 0.2647 + 26ASP HA 83 9.118 5.772 3.688 -1.5936 -1.1587 0.9974 + 26ASP CB 84 8.935 5.803 3.800 -0.3243 -0.7636 -0.9857 + 26ASP HB1 85 8.879 5.888 3.843 0.1303 -0.9450 -0.0262 + 26ASP HB2 86 8.943 5.723 3.876 -1.0985 0.7646 0.7618 + 26ASP CG 87 8.834 5.758 3.693 -0.5544 -0.3370 -0.6445 + 26ASP OD1 88 8.716 5.741 3.737 -0.0868 -0.3105 0.4357 + 26ASP OD2 89 8.870 5.739 3.573 0.1596 -0.2684 -0.0876 + 26ASP C 90 9.086 5.990 3.687 -0.4828 -0.2387 0.0720 + 26ASP O 91 9.140 6.086 3.742 0.0452 0.0339 -0.3784 + 27VAL N 92 9.029 6.005 3.564 0.3851 0.0247 -0.3405 + 27VAL HN 93 8.992 5.929 3.512 2.1220 -1.6296 0.6949 + 27VAL CA 94 9.026 6.135 3.497 -0.3541 -0.3499 -0.1767 + 27VAL HA 95 9.125 6.177 3.491 -0.9741 1.2369 0.3304 + 27VAL CB 96 8.986 6.124 3.353 -0.2828 -1.0184 -0.1339 + 27VAL HB 97 8.982 6.221 3.298 -0.3697 -1.1945 -0.4425 + 27VAL CG1 98 9.092 6.042 3.283 -0.0714 0.4041 -0.7668 + 27VAL HG11 99 9.195 6.085 3.279 0.9304 -1.8799 -1.9102 + 27VAL HG12 100 9.058 6.025 3.179 -0.9902 -0.7028 -0.3027 + 27VAL HG13 101 9.105 5.948 3.342 -0.7021 0.4439 -0.5564 + 27VAL CG2 102 8.847 6.063 3.335 0.7986 -0.2389 0.0427 + 27VAL HG21 103 8.847 5.959 3.373 -0.8404 0.0335 0.8980 + 27VAL HG22 104 8.818 6.054 3.228 -0.1456 0.3276 0.2413 + 27VAL HG23 105 8.768 6.126 3.382 0.0067 -0.3594 -1.0840 + 27VAL C 106 8.931 6.239 3.561 0.3915 0.2353 0.6856 + 27VAL O 107 8.949 6.357 3.531 0.1240 -0.2406 0.4282 + 28GLY N 108 8.847 6.194 3.662 -0.4434 -0.5243 -0.0490 + 28GLY HN 109 8.827 6.097 3.675 -0.7776 -0.4284 0.1700 + 28GLY CA 110 8.757 6.287 3.732 -0.2428 0.6667 -0.0779 + 28GLY HA1 111 8.673 6.236 3.776 -0.2334 1.1440 0.5184 + 28GLY HA2 112 8.723 6.360 3.660 -0.7528 -0.9257 -1.5129 + 28GLY C 113 8.827 6.359 3.844 0.5578 0.1689 0.5453 + 28GLY O 114 8.767 6.453 3.897 -0.0229 0.4357 0.5473 + 29GLU N 115 8.957 6.328 3.867 -0.4427 -1.3973 -0.0349 + 29GLU HN 116 9.002 6.244 3.838 2.1288 -0.1462 0.0966 + 29GLU CA 117 9.041 6.396 3.970 -0.0160 -1.0729 0.1789 + 29GLU HA 118 8.995 6.443 4.055 -0.1569 -0.0916 -0.4178 + 29GLU CB 119 9.158 6.310 4.018 0.1666 -0.2209 0.1717 + 29GLU HB1 120 9.247 6.374 4.041 -1.0099 0.9356 1.7943 + 29GLU HB2 121 9.202 6.253 3.934 0.2667 0.4375 -0.2328 + 29GLU CG 122 9.123 6.212 4.129 0.3494 0.0830 -0.1243 + 29GLU HG1 123 9.099 6.273 4.219 1.2677 -0.1207 0.2639 + 29GLU HG2 124 9.211 6.147 4.145 -0.0566 -1.4447 -3.2939 + 29GLU CD 125 9.006 6.111 4.111 -0.0385 0.1682 0.2960 + 29GLU OE1 126 9.025 5.989 4.090 -0.3526 0.0395 0.3128 + 29GLU OE2 127 8.892 6.168 4.137 -0.1535 0.1362 0.4938 + 29GLU C 128 9.101 6.518 3.901 0.5260 -0.2079 0.8199 + 29GLU O 129 9.140 6.617 3.959 0.2088 0.4783 -0.0590 + 30LEU N 130 9.102 6.514 3.768 -0.0928 -0.5942 0.3985 + 30LEU HN 131 9.061 6.433 3.727 -1.0519 -1.9069 3.6425 + 30LEU CA 132 9.171 6.613 3.689 -0.1825 -0.4910 0.5089 + 30LEU HA 133 9.246 6.663 3.748 0.2208 -0.2096 -0.2286 + 30LEU CB 134 9.237 6.543 3.568 -0.2008 -0.3128 0.4181 + 30LEU HB1 135 9.314 6.611 3.524 -1.8851 -0.2730 -2.7412 + 30LEU HB2 136 9.155 6.533 3.494 -0.1022 0.3714 0.2040 + 30LEU CG 137 9.306 6.408 3.606 0.7954 -0.2704 0.2936 + 30LEU HG 138 9.238 6.329 3.644 0.5526 0.4396 1.3757 + 30LEU CD1 139 9.358 6.348 3.476 0.2208 -0.1626 -0.2382 + 30LEU HD11 140 9.275 6.345 3.403 0.8629 0.8928 -1.0284 + 30LEU HD12 141 9.386 6.242 3.495 -0.2222 -0.1165 0.7459 + 30LEU HD13 142 9.444 6.405 3.436 -1.2695 2.0542 -0.4594 + 30LEU CD2 143 9.421 6.420 3.706 -0.1442 0.2231 -0.6781 + 30LEU HD21 144 9.380 6.458 3.802 -1.4183 1.6579 -1.7313 + 30LEU HD22 145 9.498 6.492 3.669 -0.9501 1.6995 0.4125 + 30LEU HD23 146 9.468 6.321 3.722 1.7013 1.1508 0.0398 + 30LEU C 147 9.062 6.719 3.655 -0.4158 -0.2855 -0.0118 + 30LEU O 148 9.075 6.799 3.563 -0.5225 -0.1835 -0.3783 + 31LYS N 149 8.946 6.725 3.738 -0.1581 0.2565 0.2018 + 31LYS HN 150 8.941 6.660 3.814 0.3327 1.1334 1.0022 + 31LYS CA 151 8.828 6.811 3.715 -0.2493 -0.6923 -0.3375 + 31LYS HA 152 8.854 6.882 3.637 -0.7043 -2.5921 -2.3001 + 31LYS CB 153 8.706 6.737 3.680 0.1858 -0.4688 0.6732 + 31LYS HB1 154 8.620 6.802 3.654 1.3287 0.7087 -0.2300 + 31LYS HB2 155 8.668 6.675 3.765 2.6147 -1.6041 1.0134 + 31LYS CG 156 8.728 6.635 3.564 0.5615 -0.2328 -0.0301 + 31LYS HG1 157 8.640 6.570 3.549 0.3563 -0.1999 0.9632 + 31LYS HG2 158 8.812 6.566 3.588 -0.2664 -1.9713 -1.8263 + 31LYS CD 159 8.752 6.711 3.431 0.0179 -0.8120 1.1059 + 31LYS HD1 160 8.829 6.787 3.456 -0.1357 -0.9378 2.0265 + 31LYS HD2 161 8.659 6.770 3.419 -0.8373 -1.6803 2.9235 + 31LYS CE 162 8.800 6.634 3.313 0.3211 0.0891 0.2409 + 31LYS HE1 163 8.899 6.595 3.345 0.5555 0.2016 -0.3318 + 31LYS HE2 164 8.809 6.696 3.221 0.3222 -0.9452 -0.4822 + 31LYS NZ 165 8.706 6.532 3.288 0.2844 -0.0272 -0.3674 + 31LYS HZ1 166 8.607 6.563 3.282 0.0089 -0.6044 0.8884 + 31LYS HZ2 167 8.707 6.462 3.365 -1.9977 0.9262 0.6096 + 31LYS HZ3 168 8.736 6.480 3.203 -0.4406 0.8037 -1.1484 + 31LYS C 169 8.801 6.893 3.842 -0.4573 -0.0283 -0.1630 + 31LYS O 170 8.702 6.872 3.914 -0.3206 -0.0770 0.3242 + 32LEU N 171 8.897 6.975 3.869 -0.5909 -0.0775 0.0935 + 32LEU HN 172 8.965 6.972 3.797 0.0899 -0.9108 0.7520 + 32LEU CA 173 8.927 7.058 3.981 0.2927 0.0250 0.1430 + 32LEU HA 174 8.957 6.992 4.061 0.5438 -0.0452 -0.0075 + 32LEU CB 175 9.045 7.160 3.955 -0.0668 1.2239 0.5399 + 32LEU HB1 176 9.083 7.207 4.048 0.5268 0.1007 0.8887 + 32LEU HB2 177 9.010 7.234 3.880 0.0887 0.6992 -0.0656 + 32LEU CG 178 9.171 7.086 3.893 0.0270 -0.2914 -0.1017 + 32LEU HG 179 9.146 7.038 3.796 -0.5586 1.5434 -0.8934 + 32LEU CD1 180 9.277 7.184 3.854 0.2304 -0.3066 -0.5816 + 32LEU HD11 181 9.357 7.132 3.796 0.7335 0.7722 -0.8727 + 32LEU HD12 182 9.319 7.248 3.934 0.8791 -2.2015 0.6609 + 32LEU HD13 183 9.221 7.253 3.788 0.6621 -0.4361 -1.0950 + 32LEU CD2 184 9.215 6.977 3.993 0.1818 -0.2031 -0.1030 + 32LEU HD21 185 9.250 7.025 4.087 1.0129 -1.5804 0.3191 + 32LEU HD22 186 9.299 6.917 3.952 -0.8242 -2.0458 0.3903 + 32LEU HD23 187 9.137 6.898 3.997 -1.3287 1.2146 -0.4122 + 32LEU C 188 8.806 7.140 4.049 -0.2116 -0.6942 0.7921 + 32LEU O 189 8.781 7.121 4.167 -0.2349 -0.3221 -0.1796 + 33TRP N 190 8.734 7.225 3.970 -0.0880 0.3020 -0.1119 + 33TRP HN 191 8.746 7.232 3.871 -0.2155 -0.0703 -0.1555 + 33TRP CA 192 8.618 7.302 4.019 -0.8720 0.3566 -0.7930 + 33TRP HA 193 8.651 7.368 4.097 -1.5190 0.9376 -1.0027 + 33TRP CB 194 8.561 7.372 3.893 0.1514 -0.5043 -0.0774 + 33TRP HB1 195 8.551 7.303 3.807 1.4120 1.2293 -1.6954 + 33TRP HB2 196 8.635 7.431 3.836 -1.2225 -0.0744 -1.4793 + 33TRP CG 197 8.441 7.459 3.908 0.4495 -0.0393 0.0373 + 33TRP CD1 198 8.449 7.587 3.945 -0.0028 -0.1490 -0.6337 + 33TRP HD1 199 8.537 7.648 3.964 -0.7042 0.6737 0.0476 + 33TRP NE1 200 8.322 7.634 3.969 -0.1334 -0.2986 0.3113 + 33TRP HE1 201 8.296 7.723 3.999 -1.6367 -0.9873 1.2128 + 33TRP CE2 202 8.230 7.539 3.939 -0.1428 -0.1242 -0.5416 + 33TRP CD2 203 8.305 7.428 3.896 -1.0079 0.0850 0.5038 + 33TRP CE3 204 8.232 7.314 3.848 0.2166 0.2663 0.3887 + 33TRP HE3 205 8.284 7.228 3.808 1.4495 2.3453 -2.9288 + 33TRP CZ3 206 8.094 7.320 3.846 -0.5298 0.2702 0.3770 + 33TRP HZ3 207 8.040 7.237 3.803 1.6317 -0.1448 -1.7008 + 33TRP CZ2 208 8.094 7.548 3.938 -0.4294 -0.2285 -0.2433 + 33TRP HZ2 209 8.033 7.632 3.966 -0.0042 -0.6098 1.9734 + 33TRP CH2 210 8.029 7.437 3.890 -0.1352 -0.3928 0.3833 + 33TRP HH2 211 7.921 7.434 3.887 -0.1010 -1.1834 -0.4928 + 33TRP C 212 8.520 7.207 4.081 0.9568 0.5014 0.3020 + 33TRP O 213 8.499 7.214 4.199 0.5108 0.7864 0.0670 + 34SER N 214 8.457 7.111 4.009 0.2640 -0.0723 0.3519 + 34SER HN 215 8.469 7.112 3.910 -3.1721 2.5662 -0.2478 + 34SER CA 216 8.364 7.018 4.074 -0.3228 -1.0838 -0.5690 + 34SER HA 217 8.286 7.080 4.117 1.5529 -0.7991 2.7642 + 34SER CB 218 8.290 6.921 3.983 -0.0270 -0.0997 -0.3964 + 34SER HB1 219 8.239 6.842 4.042 0.5324 1.3387 2.1897 + 34SER HB2 220 8.370 6.874 3.922 1.1871 0.9702 0.3275 + 34SER OG 221 8.185 6.988 3.905 -1.1866 -0.0124 -0.0564 + 34SER HG1 222 8.208 6.966 3.815 0.6216 1.4543 -0.0085 + 34SER C 223 8.429 6.934 4.184 -0.0580 0.0859 0.4860 + 34SER O 224 8.372 6.900 4.284 0.5071 -0.2174 -0.1120 + 35PHE N 225 8.553 6.887 4.166 -0.5293 0.0003 0.3404 + 35PHE HN 226 8.598 6.925 4.086 -0.6625 -0.4420 0.0516 + 35PHE CA 227 8.627 6.802 4.266 -0.0752 0.0091 0.1548 + 35PHE HA 228 8.566 6.713 4.269 -1.9212 1.0153 -2.9873 + 35PHE CB 229 8.767 6.766 4.207 0.5500 -0.2227 -0.1039 + 35PHE HB1 230 8.827 6.860 4.216 -0.5790 0.3611 1.9494 + 35PHE HB2 231 8.771 6.724 4.105 -0.5288 0.9264 -0.6506 + 35PHE CG 232 8.842 6.660 4.293 -0.2848 -0.7474 0.5837 + 35PHE CD1 233 8.792 6.593 4.405 -0.4870 -0.0780 -0.5555 + 35PHE HD1 234 8.688 6.607 4.431 -0.8579 -0.2237 -1.9072 + 35PHE CE1 235 8.868 6.500 4.482 -0.9130 -1.0835 0.3202 + 35PHE HE1 236 8.827 6.444 4.565 -2.2570 1.0512 1.1908 + 35PHE CZ 237 9.008 6.484 4.450 -0.3039 0.4736 -0.2561 + 35PHE HZ 238 9.075 6.423 4.509 0.9982 0.2167 -1.9211 + 35PHE CD2 239 8.980 6.632 4.261 -0.0150 -0.2365 -0.0927 + 35PHE HD2 240 9.022 6.688 4.178 -0.5878 -1.2120 -1.0648 + 35PHE CE2 241 9.060 6.547 4.339 -0.3428 -0.1400 0.7434 + 35PHE HE2 242 9.165 6.541 4.317 -0.6529 0.0666 -0.8891 + 35PHE C 243 8.651 6.868 4.405 0.2456 -0.1811 -0.1403 + 35PHE O 244 8.620 6.807 4.507 -0.2582 -0.0891 -0.2854 + 36PHE N 245 8.705 6.995 4.410 0.4666 0.6548 0.3630 + 36PHE HN 246 8.736 7.033 4.323 -0.6998 1.5177 0.2960 + 36PHE CA 247 8.718 7.078 4.525 -0.4387 -0.2799 0.0712 + 36PHE HA 248 8.763 7.024 4.606 -0.6008 -1.2555 -0.4695 + 36PHE CB 249 8.803 7.207 4.492 -0.1737 -0.6264 -0.2247 + 36PHE HB1 250 8.799 7.266 4.586 0.4686 -1.3288 0.2574 + 36PHE HB2 251 8.751 7.271 4.417 -2.2561 -0.0333 1.6208 + 36PHE CG 252 8.948 7.183 4.455 0.0581 0.1778 -0.1546 + 36PHE CD1 253 9.015 7.076 4.497 -0.2426 0.1314 -0.9089 + 36PHE HD1 254 8.964 7.007 4.563 -0.0175 0.9013 0.0865 + 36PHE CE1 255 9.141 7.035 4.443 -0.2286 0.3044 0.3981 + 36PHE HE1 256 9.190 6.945 4.476 1.3895 0.5091 -1.2546 + 36PHE CZ 257 9.202 7.123 4.354 0.2185 0.7934 -0.6735 + 36PHE HZ 258 9.303 7.100 4.325 1.3322 4.5286 -0.1671 + 36PHE CD2 259 9.009 7.269 4.359 0.3536 0.0091 0.0810 + 36PHE HD2 260 8.952 7.354 4.325 1.9829 0.9310 -0.4667 + 36PHE CE2 261 9.135 7.237 4.311 0.6302 0.0545 0.3373 + 36PHE HE2 262 9.192 7.302 4.247 0.6665 0.1673 0.4826 + 36PHE C 263 8.573 7.098 4.577 0.0450 0.0763 0.3612 + 36PHE O 264 8.550 7.086 4.697 -0.3098 0.6474 -0.1550 + 37ARG N 265 8.469 7.119 4.497 -0.1738 0.4636 0.4746 + 37ARG HN 266 8.486 7.131 4.399 0.0159 0.2865 0.4870 + 37ARG CA 267 8.331 7.131 4.554 0.1808 -0.2998 0.1180 + 37ARG HA 268 8.328 7.194 4.641 -1.7959 -1.4085 0.9158 + 37ARG CB 269 8.249 7.208 4.444 -0.0247 -0.0569 -0.4213 + 37ARG HB1 270 8.142 7.202 4.472 0.1137 -1.3501 -0.0992 + 37ARG HB2 271 8.268 7.163 4.344 -4.3014 -2.0166 -0.5544 + 37ARG CG 272 8.293 7.359 4.437 0.7107 0.6473 0.1161 + 37ARG HG1 273 8.402 7.374 4.455 1.3064 -0.5631 -2.0482 + 37ARG HG2 274 8.241 7.421 4.513 1.8565 3.2800 -1.1228 + 37ARG CD 275 8.260 7.439 4.301 -0.1967 1.0049 0.4955 + 37ARG HD1 276 8.151 7.455 4.292 -0.2186 0.2178 -0.8922 + 37ARG HD2 277 8.290 7.388 4.207 -0.7787 0.5561 0.5440 + 37ARG NE 278 8.321 7.576 4.310 -0.2798 0.1144 0.4833 + 37ARG HE 279 8.263 7.657 4.308 -1.6469 -0.7996 0.9801 + 37ARG CZ 280 8.445 7.599 4.277 -0.2950 -0.5314 -0.0167 + 37ARG NH1 281 8.487 7.722 4.289 -0.6765 -0.5378 -0.7894 + 37ARG HH11 282 8.430 7.796 4.324 0.4984 0.6248 -1.2608 + 37ARG HH12 283 8.585 7.742 4.287 0.0725 -3.0810 2.1736 + 37ARG NH2 284 8.536 7.501 4.284 0.5664 0.4364 0.2974 + 37ARG HH21 285 8.489 7.413 4.280 -0.2916 0.9331 -1.5073 + 37ARG HH22 286 8.635 7.512 4.291 0.7175 -0.7906 0.3455 + 37ARG C 287 8.280 7.000 4.605 -0.1924 0.0364 -0.8395 + 37ARG O 288 8.212 6.993 4.707 -0.2768 -1.5677 -0.3085 + 38ALA N 289 8.328 6.886 4.553 1.0685 0.3416 0.1240 + 38ALA HN 290 8.362 6.882 4.459 0.0087 -3.5915 -0.2658 + 38ALA CA 291 8.291 6.753 4.607 0.2568 0.1216 0.2442 + 38ALA HA 292 8.183 6.744 4.608 0.3746 -1.5940 0.7734 + 38ALA CB 293 8.355 6.643 4.517 0.4604 0.2475 0.2981 + 38ALA HB1 294 8.466 6.648 4.520 0.4154 0.8910 1.7815 + 38ALA HB2 295 8.312 6.653 4.415 -2.1672 -1.3944 1.1432 + 38ALA HB3 296 8.328 6.543 4.559 -0.1356 0.0311 -0.5613 + 38ALA C 297 8.359 6.727 4.742 0.4065 -0.0152 -0.4774 + 38ALA O 298 8.300 6.667 4.830 0.4905 -0.7929 -0.0216 + 39LEU N 299 8.475 6.777 4.767 -0.1493 -0.0294 0.2018 + 39LEU HN 300 8.515 6.810 4.682 -0.9345 0.4859 0.0191 + 39LEU CA 301 8.545 6.781 4.895 -0.0185 0.1246 0.2815 + 39LEU HA 302 8.528 6.681 4.931 -1.6353 0.6036 0.9494 + 39LEU CB 303 8.697 6.808 4.879 0.5137 -0.2933 0.1977 + 39LEU HB1 304 8.735 6.839 4.979 1.4906 -0.0052 -0.2555 + 39LEU HB2 305 8.705 6.896 4.811 1.0678 -1.3146 -1.0922 + 39LEU CG 306 8.784 6.699 4.826 -0.3626 0.0592 -0.0072 + 39LEU HG 307 8.779 6.698 4.715 -1.7845 1.3602 0.0112 + 39LEU CD1 308 8.936 6.726 4.850 -0.1892 -0.2727 0.0567 + 39LEU HD11 309 8.999 6.638 4.823 2.6041 2.4205 -3.0147 + 39LEU HD12 310 8.947 6.752 4.957 1.7964 -0.9249 0.0592 + 39LEU HD13 311 8.977 6.812 4.792 -0.8435 1.3032 1.8484 + 39LEU CD2 312 8.750 6.563 4.877 -0.3781 0.0686 -0.3281 + 39LEU HD21 313 8.646 6.531 4.854 -0.2911 -0.6968 0.3242 + 39LEU HD22 314 8.755 6.566 4.988 1.2017 -0.2698 -0.3608 + 39LEU HD23 315 8.820 6.485 4.840 -0.7491 -1.4393 1.9563 + 39LEU C 316 8.483 6.872 4.990 -0.5437 0.2832 -0.0393 + 39LEU O 317 8.472 6.833 5.106 -0.2258 0.5412 0.1260 + 40ILE N 318 8.435 6.991 4.946 0.0389 -0.1878 0.3192 + 40ILE HN 319 8.439 7.015 4.849 -2.3912 0.8435 0.4144 + 40ILE CA 320 8.359 7.081 5.035 0.2996 0.3555 -0.1567 + 40ILE HA 321 8.422 7.094 5.122 -0.6007 2.9127 0.1798 + 40ILE CB 322 8.337 7.222 4.971 -0.5984 0.5434 -0.5824 + 40ILE HB 323 8.300 7.205 4.868 -0.7301 0.5856 -0.5431 + 40ILE CG2 324 8.239 7.307 5.061 0.1184 -0.2456 0.4404 + 40ILE HG21 325 8.131 7.285 5.051 0.3021 -0.5353 -1.1722 + 40ILE HG22 326 8.236 7.412 5.025 0.4758 -0.5219 -0.4281 + 40ILE HG23 327 8.269 7.303 5.168 1.4223 -0.7191 0.0850 + 40ILE CG1 328 8.470 7.295 4.967 -0.4899 0.2921 0.4510 + 40ILE HG11 329 8.549 7.231 4.920 -2.7645 -1.7245 -0.8636 + 40ILE HG12 330 8.504 7.319 5.070 -3.9093 -0.6770 1.9554 + 40ILE CD 331 8.481 7.413 4.870 0.1091 -0.4455 0.5902 + 40ILE HD1 332 8.587 7.444 4.864 -0.0922 0.0563 -0.4663 + 40ILE HD2 333 8.426 7.500 4.911 1.0905 0.3357 0.2868 + 40ILE HD3 334 8.444 7.366 4.776 2.8459 -2.3898 0.3805 + 40ILE C 335 8.227 7.025 5.082 -0.0365 0.8093 -0.0857 + 40ILE O 336 8.199 7.029 5.202 0.4777 0.3047 0.4133 + 41ALA N 337 8.151 6.959 4.989 -0.4125 -0.1020 0.1097 + 41ALA HN 338 8.172 6.957 4.891 -0.6917 -0.0444 0.0481 + 41ALA CA 339 8.026 6.895 5.025 -0.3430 -0.3929 -0.2652 + 41ALA HA 340 7.963 6.975 5.061 -1.0019 -0.1657 -1.8309 + 41ALA CB 341 7.970 6.857 4.896 0.1962 0.5884 -0.1055 + 41ALA HB1 342 7.871 6.808 4.898 -1.5676 3.8126 -1.3875 + 41ALA HB2 343 8.034 6.783 4.843 -0.7012 -0.5043 0.3221 + 41ALA HB3 344 7.960 6.942 4.824 -0.2715 -0.2744 -1.0875 + 41ALA C 345 8.041 6.783 5.131 -0.4607 0.1772 0.5165 + 41ALA O 346 7.966 6.779 5.227 -0.0919 0.2572 0.3093 + 42GLU N 347 8.137 6.693 5.116 -0.4809 0.4680 0.0231 + 42GLU HN 348 8.200 6.691 5.039 1.4785 1.3510 1.5222 + 42GLU CA 349 8.162 6.594 5.220 0.9040 -0.5838 -0.3488 + 42GLU HA 350 8.067 6.544 5.232 -0.8932 1.9004 -2.9118 + 42GLU CB 351 8.272 6.495 5.202 -1.1042 0.9539 0.2373 + 42GLU HB1 352 8.276 6.423 5.286 4.0653 0.5794 0.0105 + 42GLU HB2 353 8.368 6.551 5.197 -1.2702 1.2129 -0.1414 + 42GLU CG 354 8.265 6.396 5.076 0.0139 -0.0408 -0.1478 + 42GLU HG1 355 8.358 6.336 5.069 0.2318 0.2685 0.0516 + 42GLU HG2 356 8.251 6.459 4.985 2.5631 2.3037 0.9263 + 42GLU CD 357 8.152 6.297 5.085 0.5716 -0.3315 -0.6659 + 42GLU OE1 358 8.140 6.236 5.192 -0.1111 0.4944 0.4551 + 42GLU OE2 359 8.077 6.271 4.988 0.5443 -0.2152 0.4052 + 42GLU C 360 8.196 6.667 5.352 -0.5509 0.3200 -0.3867 + 42GLU O 361 8.149 6.627 5.459 0.0204 0.1691 -0.1305 + 43PHE N 362 8.288 6.766 5.352 0.2523 0.5780 0.4811 + 43PHE HN 363 8.332 6.791 5.266 -0.2662 1.3027 0.4175 + 43PHE CA 364 8.330 6.846 5.464 0.0333 0.0395 -0.6085 + 43PHE HA 365 8.388 6.779 5.527 3.0283 -0.6009 -3.7265 + 43PHE CB 366 8.438 6.955 5.419 0.3665 -0.2428 0.6240 + 43PHE HB1 367 8.400 6.999 5.324 2.0744 1.7976 0.8302 + 43PHE HB2 368 8.534 6.902 5.400 1.1227 0.9817 0.9253 + 43PHE CG 369 8.465 7.068 5.513 -0.0394 -0.0216 0.9208 + 43PHE CD1 370 8.524 7.039 5.636 -0.0394 -0.1413 -0.2596 + 43PHE HD1 371 8.545 6.936 5.659 1.7194 0.6247 1.9327 + 43PHE CE1 372 8.542 7.151 5.722 -0.4419 0.3584 0.1467 + 43PHE HE1 373 8.583 7.131 5.820 1.4329 2.6849 -0.0917 + 43PHE CZ 374 8.506 7.280 5.686 -0.5302 0.2004 -0.6946 + 43PHE HZ 375 8.540 7.361 5.749 -1.7765 0.1547 0.0692 + 43PHE CD2 376 8.437 7.200 5.473 -0.3549 -0.1170 -0.2355 + 43PHE HD2 377 8.389 7.217 5.378 -1.7737 0.2147 0.5165 + 43PHE CE2 378 8.454 7.306 5.561 0.1379 -0.2980 0.4330 + 43PHE HE2 379 8.427 7.405 5.528 1.0986 -0.8436 -2.2961 + 43PHE C 380 8.211 6.912 5.545 0.2381 -0.5692 0.3268 + 43PHE O 381 8.198 6.889 5.663 0.5081 -0.5040 0.0427 + 44ILE N 382 8.120 6.989 5.482 0.0260 0.5386 -0.2218 + 44ILE HN 383 8.144 6.998 5.386 0.1074 0.6011 -0.1951 + 44ILE CA 384 8.005 7.037 5.540 0.2588 0.2674 -0.2529 + 44ILE HA 385 8.024 7.103 5.624 -0.3607 0.9152 -0.6014 + 44ILE CB 386 7.942 7.136 5.437 -0.1809 -0.0579 -0.3818 + 44ILE HB 387 7.922 7.080 5.343 0.7476 0.7119 -1.0523 + 44ILE CG2 388 7.804 7.195 5.486 -1.0863 0.4595 -0.3932 + 44ILE HG21 389 7.823 7.234 5.588 0.9340 0.9988 -0.9321 + 44ILE HG22 390 7.728 7.114 5.483 -0.4863 -0.1206 -0.1280 + 44ILE HG23 391 7.775 7.283 5.424 -0.3606 0.5751 -0.5848 + 44ILE CG1 392 8.038 7.258 5.415 -0.6682 0.7182 0.1183 + 44ILE HG11 393 7.988 7.324 5.341 -0.7641 -0.8771 -1.2858 + 44ILE HG12 394 8.131 7.228 5.362 -0.6554 1.3524 -0.2304 + 44ILE CD 395 8.098 7.336 5.531 0.4069 -0.0243 -0.7386 + 44ILE HD1 396 8.125 7.437 5.493 -1.0191 0.9989 0.8498 + 44ILE HD2 397 8.189 7.294 5.579 -0.5551 0.2412 1.4505 + 44ILE HD3 398 8.019 7.353 5.607 -0.6298 0.3336 -1.8688 + 44ILE C 399 7.907 6.924 5.583 0.3925 -0.8667 0.2366 + 44ILE O 400 7.845 6.938 5.687 -0.1529 0.7624 -0.2226 + 45ALA N 401 7.883 6.815 5.507 -0.5294 -0.0656 -1.0844 + 45ALA HN 402 7.923 6.806 5.416 3.2647 -0.9168 0.4730 + 45ALA CA 403 7.791 6.710 5.554 0.2620 -0.1217 0.1135 + 45ALA HA 404 7.700 6.758 5.588 1.3269 -0.1957 3.4557 + 45ALA CB 405 7.784 6.592 5.457 0.0331 -0.1990 -0.2883 + 45ALA HB1 406 7.889 6.556 5.452 0.1548 -0.2642 1.8580 + 45ALA HB2 407 7.764 6.623 5.353 2.8122 1.1006 -0.5306 + 45ALA HB3 408 7.709 6.517 5.491 -0.9139 0.7646 -0.1908 + 45ALA C 409 7.840 6.645 5.681 -0.3513 -1.0314 -0.1216 + 45ALA O 410 7.758 6.625 5.770 0.2042 -0.9116 -0.5282 + 46THR N 411 7.969 6.616 5.703 -0.7061 0.5354 0.4833 + 46THR HN 412 8.038 6.649 5.639 0.5242 -0.9559 0.9726 + 46THR CA 413 8.032 6.563 5.822 0.1996 -0.1157 0.2514 + 46THR HA 414 7.971 6.476 5.838 -2.7859 1.6724 -0.5199 + 46THR CB 415 8.175 6.514 5.799 -0.0051 -0.4275 -0.2999 + 46THR HB 416 8.245 6.599 5.791 -1.6037 0.8326 -1.4797 + 46THR OG1 417 8.190 6.444 5.682 0.0514 0.1802 -0.0600 + 46THR HG1 418 8.184 6.514 5.617 -1.6427 0.3354 0.2031 + 46THR CG2 419 8.209 6.418 5.921 -0.0833 0.4573 0.0782 + 46THR HG21 420 8.181 6.456 6.022 0.9896 0.5122 0.3703 + 46THR HG22 421 8.316 6.389 5.927 -0.2303 0.1354 1.8053 + 46THR HG23 422 8.150 6.324 5.921 0.8624 -0.1765 1.3552 + 46THR C 423 8.021 6.666 5.935 0.5910 -0.1747 -0.4333 + 46THR O 424 7.974 6.634 6.046 -0.5299 0.2542 0.1873 + 47LEU N 425 8.048 6.797 5.912 0.4171 -0.3245 0.0470 + 47LEU HN 426 8.097 6.815 5.827 1.5506 -3.9742 -0.2473 + 47LEU CA 427 8.010 6.904 6.009 -0.1589 0.0219 -0.0773 + 47LEU HA 428 8.073 6.904 6.096 0.8977 -0.7855 -0.8189 + 47LEU CB 429 8.039 7.037 5.933 0.9675 -0.0651 -0.3520 + 47LEU HB1 430 7.986 7.032 5.836 -0.0917 1.3077 0.1206 + 47LEU HB2 431 8.149 7.038 5.919 1.1005 -0.7293 0.4833 + 47LEU CG 432 7.994 7.174 5.991 0.3659 -0.3061 0.6671 + 47LEU HG 433 7.890 7.157 6.029 0.5083 -1.4862 0.5740 + 47LEU CD1 434 8.089 7.229 6.099 0.5142 0.3658 0.4710 + 47LEU HD11 435 8.039 7.322 6.132 1.2363 -0.2589 3.6435 + 47LEU HD12 436 8.193 7.247 6.065 0.2569 1.2002 0.1044 + 47LEU HD13 437 8.095 7.167 6.191 0.3448 -1.0367 -0.4337 + 47LEU CD2 438 7.976 7.286 5.886 0.6070 0.2773 0.8191 + 47LEU HD21 439 8.059 7.297 5.813 -1.2961 -1.5188 -1.8143 + 47LEU HD22 440 7.947 7.385 5.928 -0.3910 1.1562 -1.7256 + 47LEU HD23 441 7.885 7.256 5.830 0.4426 1.7479 0.2474 + 47LEU C 442 7.869 6.900 6.057 0.5672 -0.2249 0.0726 + 47LEU O 443 7.849 6.884 6.176 0.4450 0.2769 -0.2866 + 48LEU N 444 7.769 6.915 5.967 -0.4284 0.3981 0.2153 + 48LEU HN 445 7.781 6.920 5.868 -2.4126 -0.7801 -0.1157 + 48LEU CA 446 7.635 6.927 6.005 0.3717 -0.2637 -0.3658 + 48LEU HA 447 7.624 7.004 6.079 -0.3866 -1.2199 0.5437 + 48LEU CB 448 7.541 6.942 5.890 0.0246 -0.5148 -0.6079 + 48LEU HB1 449 7.435 6.945 5.925 0.3867 -3.3500 1.0170 + 48LEU HB2 450 7.538 6.847 5.833 -0.8651 -0.4566 -0.6838 + 48LEU CG 451 7.567 7.058 5.792 -0.0851 0.1110 -0.5542 + 48LEU HG 452 7.660 7.065 5.732 -0.5113 -1.7678 -1.4864 + 48LEU CD1 453 7.460 7.062 5.681 0.4622 -0.3289 -0.3006 + 48LEU HD11 454 7.437 7.164 5.646 -0.0847 0.3621 1.9341 + 48LEU HD12 455 7.364 7.024 5.721 1.7878 -1.2849 2.1743 + 48LEU HD13 456 7.497 7.003 5.594 0.9337 2.0010 -1.7557 + 48LEU CD2 457 7.559 7.185 5.868 0.3622 0.4028 -0.1951 + 48LEU HD21 458 7.567 7.273 5.801 -1.6152 1.0001 0.2733 + 48LEU HD22 459 7.628 7.194 5.955 1.2853 0.0419 -0.8797 + 48LEU HD23 460 7.458 7.188 5.914 -0.3783 0.4477 -1.7506 + 48LEU C 461 7.585 6.804 6.085 -0.0097 -1.0436 -0.1430 + 48LEU O 462 7.527 6.817 6.188 0.2737 0.5269 0.1011 + 49PHE N 463 7.611 6.682 6.038 0.1920 0.7235 -0.6501 + 49PHE HN 464 7.663 6.664 5.955 1.7024 0.4729 0.2963 + 49PHE CA 465 7.593 6.553 6.108 0.3723 -0.1096 0.2035 + 49PHE HA 466 7.486 6.541 6.120 0.2142 0.0518 -0.8909 + 49PHE CB 467 7.660 6.445 6.024 -0.1522 -0.0299 0.5122 + 49PHE HB1 468 7.762 6.472 5.990 -0.7272 0.7775 -0.6489 + 49PHE HB2 469 7.587 6.431 5.941 -1.2138 -0.1490 1.4452 + 49PHE CG 470 7.665 6.305 6.084 0.2829 -0.5727 0.1173 + 49PHE CD1 471 7.557 6.241 6.140 0.3542 -0.7626 0.1358 + 49PHE HD1 472 7.466 6.298 6.148 1.0912 0.8967 -2.2424 + 49PHE CE1 473 7.558 6.109 6.166 -0.3014 -0.2517 0.1106 + 49PHE HE1 474 7.469 6.056 6.200 -1.2304 1.5816 0.6453 + 49PHE CZ 475 7.679 6.035 6.159 -0.0625 -0.2166 -0.3220 + 49PHE HZ 476 7.682 5.931 6.188 0.2036 -0.0243 0.3623 + 49PHE CD2 477 7.780 6.232 6.053 -0.0744 0.4883 0.2422 + 49PHE HD2 478 7.862 6.278 6.000 -0.4720 0.6586 -0.2329 + 49PHE CE2 479 7.794 6.099 6.101 0.0043 0.1826 0.0998 + 49PHE HE2 480 7.886 6.043 6.098 1.7150 2.8063 -0.0785 + 49PHE C 481 7.643 6.541 6.257 -0.1935 0.5047 0.3173 + 49PHE O 482 7.576 6.497 6.352 -0.0102 -0.3268 -0.1511 + 50LEU N 483 7.766 6.576 6.287 0.4714 0.0697 -0.2258 + 50LEU HN 484 7.823 6.616 6.216 1.2111 -0.0576 0.2793 + 50LEU CA 485 7.822 6.574 6.419 0.1018 0.2967 -0.7033 + 50LEU HA 486 7.786 6.487 6.472 1.9840 0.6485 1.3069 + 50LEU CB 487 7.970 6.574 6.406 -0.9278 -0.0034 0.1990 + 50LEU HB1 488 8.017 6.631 6.490 0.5962 -0.3260 -0.4100 + 50LEU HB2 489 7.999 6.635 6.318 -1.1507 -1.9470 -1.2652 + 50LEU CG 490 8.040 6.437 6.390 0.5735 0.0770 -0.2287 + 50LEU HG 491 8.147 6.464 6.383 0.9693 -1.6881 -2.2357 + 50LEU CD1 492 8.013 6.353 6.520 0.4199 0.3679 0.3568 + 50LEU HD11 493 7.907 6.321 6.509 0.7432 -0.0472 -1.9108 + 50LEU HD12 494 8.016 6.419 6.610 0.0790 -0.6271 1.1268 + 50LEU HD13 495 8.081 6.265 6.524 0.7392 0.4371 -2.2345 + 50LEU CD2 496 8.008 6.352 6.264 0.7508 -0.3528 -0.1143 + 50LEU HD21 497 8.091 6.280 6.248 2.9077 2.3487 -2.0895 + 50LEU HD22 498 7.995 6.411 6.171 1.2407 0.5313 0.3655 + 50LEU HD23 499 7.914 6.296 6.284 -0.4305 1.3760 -0.6201 + 50LEU C 500 7.775 6.685 6.517 -0.3911 0.6495 -0.5071 + 50LEU O 501 7.764 6.654 6.636 0.5378 -0.7840 -0.3424 + 51TYR N 502 7.744 6.802 6.466 -0.3116 -0.1730 0.7585 + 51TYR HN 503 7.759 6.816 6.369 -1.0211 -1.6302 0.4077 + 51TYR CA 504 7.681 6.913 6.536 0.6527 -0.5276 -0.1859 + 51TYR HA 505 7.743 6.930 6.622 0.3339 0.5558 -0.1607 + 51TYR CB 506 7.671 7.052 6.443 -0.4751 0.6326 0.0523 + 51TYR HB1 507 7.611 7.019 6.356 -0.6275 -0.4706 0.5535 + 51TYR HB2 508 7.776 7.066 6.411 -0.5449 0.9197 -0.0552 + 51TYR CG 509 7.603 7.172 6.504 -0.3170 0.3527 0.4481 + 51TYR CD1 510 7.644 7.230 6.626 -0.2984 -0.2630 -0.0182 + 51TYR HD1 511 7.737 7.198 6.671 -0.2458 1.0425 0.8378 + 51TYR CE1 512 7.564 7.329 6.684 0.0416 0.2010 -0.0647 + 51TYR HE1 513 7.591 7.381 6.775 -1.1227 0.8774 -0.0966 + 51TYR CZ 514 7.436 7.356 6.627 0.5487 -0.4529 0.1917 + 51TYR OH 515 7.359 7.463 6.679 -0.3848 0.1074 -0.5480 + 51TYR HH 516 7.396 7.488 6.764 -0.8705 -0.7424 -0.0700 + 51TYR CD2 517 7.487 7.215 6.445 0.3040 0.1043 -0.5930 + 51TYR HD2 518 7.458 7.165 6.354 -2.9055 1.7701 -0.6253 + 51TYR CE2 519 7.401 7.308 6.507 -0.4385 0.2458 0.1922 + 51TYR HE2 520 7.313 7.339 6.452 0.3315 -0.3775 -1.4485 + 51TYR C 521 7.541 6.878 6.589 0.1803 0.0856 -0.1412 + 51TYR O 522 7.517 6.886 6.710 0.0974 0.1808 -0.1462 + 52VAL N 523 7.452 6.839 6.492 -0.0646 0.3012 0.0166 + 52VAL HN 524 7.477 6.834 6.396 -5.2054 1.3662 -1.7116 + 52VAL CA 525 7.311 6.813 6.520 0.2075 -0.6102 0.0341 + 52VAL HA 526 7.284 6.896 6.583 2.8836 -0.1980 0.7767 + 52VAL CB 527 7.222 6.800 6.385 0.4902 0.1427 -0.3236 + 52VAL HB 528 7.285 6.742 6.315 1.2250 -0.7379 1.0189 + 52VAL CG1 529 7.089 6.723 6.401 -0.4249 0.6714 0.0701 + 52VAL HG11 530 7.040 6.712 6.302 -0.1181 0.8475 -0.1033 + 52VAL HG12 531 7.015 6.781 6.460 -0.4223 -0.6060 1.4061 + 52VAL HG13 532 7.100 6.628 6.458 -2.0587 -0.6821 -1.7358 + 52VAL CG2 533 7.187 6.942 6.330 -0.3620 -0.1429 -0.0761 + 52VAL HG21 534 7.121 6.923 6.243 -0.8072 -0.7607 0.3882 + 52VAL HG22 535 7.280 7.000 6.308 0.9418 -1.8765 0.6625 + 52VAL HG23 536 7.134 6.992 6.414 -0.7432 -1.8864 0.7661 + 52VAL C 537 7.296 6.693 6.607 0.0905 0.0720 -0.1695 + 52VAL O 538 7.220 6.698 6.707 0.4176 -0.0426 0.4943 + 53THR N 539 7.373 6.584 6.578 0.3676 -0.6297 0.1692 + 53THR HN 540 7.439 6.584 6.503 -3.4944 1.2667 -3.7168 + 53THR CA 541 7.365 6.476 6.673 0.6316 -0.4527 -0.0484 + 53THR HA 542 7.259 6.470 6.690 0.4735 0.3021 -0.7172 + 53THR CB 543 7.411 6.346 6.615 -0.6792 0.1535 -0.3754 + 53THR HB 544 7.392 6.258 6.680 -2.4794 1.6335 1.2291 + 53THR OG1 545 7.554 6.334 6.584 0.2031 -0.5004 -0.0646 + 53THR HG1 546 7.560 6.351 6.490 1.4499 0.0283 0.0963 + 53THR CG2 547 7.335 6.306 6.491 -0.3831 -0.2876 -0.2710 + 53THR HG21 548 7.226 6.302 6.512 -0.5097 -1.8369 -1.0927 + 53THR HG22 549 7.367 6.209 6.447 -2.0366 0.2049 -2.7557 + 53THR HG23 550 7.355 6.386 6.417 -2.8682 1.0302 0.3601 + 53THR C 551 7.429 6.489 6.808 0.0086 -0.5028 0.0245 + 53THR O 552 7.376 6.449 6.913 -0.6192 -0.0803 0.1940 + 54VAL N 553 7.547 6.555 6.824 -0.4909 -0.2110 0.2539 + 54VAL HN 554 7.601 6.593 6.749 -0.6663 0.8020 0.6331 + 54VAL CA 555 7.612 6.569 6.961 -0.0720 0.0659 -0.0097 + 54VAL HA 556 7.594 6.477 7.014 1.0088 0.2094 0.6357 + 54VAL CB 557 7.759 6.594 6.968 0.5564 -0.2310 0.3601 + 54VAL HB 558 7.796 6.672 6.899 0.2040 0.3870 0.8587 + 54VAL CG1 559 7.801 6.606 7.115 0.0673 -1.1631 0.4298 + 54VAL HG11 560 7.743 6.534 7.176 0.1488 -0.6994 1.0763 + 54VAL HG12 561 7.789 6.709 7.154 0.8795 -0.8822 -0.0264 + 54VAL HG13 562 7.909 6.580 7.124 0.7146 0.7381 -1.1527 + 54VAL CG2 563 7.824 6.465 6.927 -0.1106 0.8902 -0.4885 + 54VAL HG21 564 7.808 6.384 7.001 0.8216 2.1679 1.1757 + 54VAL HG22 565 7.934 6.477 6.933 -0.2134 1.3582 1.1111 + 54VAL HG23 566 7.784 6.426 6.831 1.1003 -1.4255 -0.1223 + 54VAL C 567 7.541 6.662 7.049 -0.1020 0.0633 -0.3602 + 54VAL O 568 7.516 6.637 7.169 -0.1018 0.4717 0.4487 + 55ALA N 569 7.493 6.781 6.986 -0.8520 0.2574 -0.0176 + 55ALA HN 570 7.496 6.800 6.888 -0.2730 -2.0237 -0.4969 + 55ALA CA 571 7.393 6.862 7.061 -0.0557 -0.0724 0.4834 + 55ALA HA 572 7.447 6.880 7.153 -0.7953 -0.2888 0.9706 + 55ALA CB 573 7.348 6.992 6.975 0.2274 -1.3780 -0.2473 + 55ALA HB1 574 7.299 6.968 6.878 2.0070 -2.4516 -0.9308 + 55ALA HB2 575 7.441 7.043 6.943 -1.4671 2.2867 0.1677 + 55ALA HB3 576 7.291 7.062 7.040 0.5908 -0.3260 -1.0365 + 55ALA C 577 7.271 6.792 7.105 0.5332 0.3844 -0.7989 + 55ALA O 578 7.221 6.819 7.219 -0.1772 -0.9365 0.6915 + 56THR N 579 7.216 6.703 7.025 0.1389 -0.3724 0.7128 + 56THR HN 580 7.256 6.697 6.934 -0.9446 2.3472 -0.0401 + 56THR CA 581 7.110 6.616 7.062 0.1192 -0.2297 -1.1468 + 56THR HA 582 7.031 6.683 7.091 0.8067 1.5488 -3.1392 + 56THR CB 583 7.058 6.525 6.956 -0.5090 -0.6304 0.2902 + 56THR HB 584 7.133 6.453 6.918 -2.7124 -0.4969 -5.3303 + 56THR OG1 585 7.026 6.610 6.842 -0.2144 0.3534 -0.0656 + 56THR HG1 586 7.102 6.629 6.787 -1.3498 -0.0463 -1.8606 + 56THR CG2 587 6.930 6.449 6.988 0.1962 -0.2492 -0.2246 + 56THR HG21 588 6.841 6.516 6.993 -0.7860 -1.4579 -1.0437 + 56THR HG22 589 6.939 6.388 7.080 -1.8178 1.5674 1.2664 + 56THR HG23 590 6.924 6.377 6.904 3.0295 -0.6325 -0.2117 + 56THR C 591 7.135 6.519 7.179 0.4531 -0.5911 -0.8072 + 56THR O 592 7.045 6.509 7.266 0.1511 0.2752 -0.3222 + 57VAL N 593 7.247 6.454 7.187 -0.7173 -0.6413 -0.6356 + 57VAL HN 594 7.308 6.476 7.112 -0.3971 0.3916 -0.1026 + 57VAL CA 595 7.292 6.370 7.295 0.2187 0.4076 0.7672 + 57VAL HA 596 7.211 6.302 7.316 0.5624 0.3510 1.9923 + 57VAL CB 597 7.419 6.297 7.248 0.1725 0.4349 -0.5037 + 57VAL HB 598 7.495 6.370 7.211 3.7108 -2.7617 -0.1138 + 57VAL CG1 599 7.481 6.223 7.371 -0.3993 0.0685 0.2154 + 57VAL HG11 600 7.432 6.125 7.389 0.4701 -0.8629 -2.1279 + 57VAL HG12 601 7.474 6.284 7.464 -0.5138 0.1181 0.1744 + 57VAL HG13 602 7.588 6.201 7.351 -0.7415 -1.6180 0.1216 + 57VAL CG2 603 7.385 6.190 7.142 -0.4475 -0.2530 0.4496 + 57VAL HG21 604 7.322 6.106 7.178 -1.3200 -0.6938 -1.9477 + 57VAL HG22 605 7.480 6.149 7.103 0.7901 0.7565 2.2505 + 57VAL HG23 606 7.337 6.241 7.056 -1.8470 -2.1946 0.0142 + 57VAL C 607 7.311 6.451 7.418 -0.8199 -0.7353 -0.6258 + 57VAL O 608 7.253 6.418 7.518 -0.7060 -0.1119 -1.0132 + 58ILE N 609 7.398 6.553 7.414 -0.4409 -0.2359 -0.1733 + 58ILE HN 610 7.441 6.576 7.327 -1.9534 0.6045 -0.7311 + 58ILE CA 611 7.433 6.627 7.533 0.0445 0.1697 0.4092 + 58ILE HA 612 7.467 6.562 7.612 0.7182 1.4683 1.2294 + 58ILE CB 613 7.552 6.722 7.509 -0.2755 -0.5221 -0.4265 + 58ILE HB 614 7.523 6.782 7.420 -2.6880 -4.2889 -2.4268 + 58ILE CG2 615 7.580 6.809 7.636 -0.2162 0.5034 -0.1380 + 58ILE HG21 616 7.625 6.745 7.715 1.8000 0.3592 -1.3281 + 58ILE HG22 617 7.501 6.879 7.668 0.8152 2.9397 -2.5539 + 58ILE HG23 618 7.666 6.875 7.614 -0.0573 0.9326 1.6227 + 58ILE CG1 619 7.679 6.653 7.458 0.1437 0.1582 -0.5493 + 58ILE HG11 620 7.749 6.731 7.419 1.1011 0.0074 0.7998 + 58ILE HG12 621 7.660 6.602 7.361 0.0110 -3.2232 1.1205 + 58ILE CD 622 7.756 6.561 7.558 0.2341 0.3257 0.2640 + 58ILE HD1 623 7.823 6.494 7.500 0.1458 0.7470 -0.3322 + 58ILE HD2 624 7.695 6.499 7.627 -0.6861 -0.1255 -0.9054 + 58ILE HD3 625 7.827 6.628 7.609 0.4673 2.1359 -2.2243 + 58ILE C 626 7.314 6.708 7.584 -0.1110 0.8910 -0.4611 + 58ILE O 627 7.291 6.706 7.703 0.1689 -0.5295 0.0207 + 59GLY N 628 7.241 6.773 7.489 0.5821 0.1675 0.7452 + 59GLY HN 629 7.276 6.774 7.395 -1.9894 1.0050 -0.2922 + 59GLY CA 630 7.104 6.832 7.507 0.2396 0.3549 0.2035 + 59GLY HA1 631 7.066 6.849 7.407 -1.2146 -1.1401 0.4531 + 59GLY HA2 632 7.110 6.923 7.565 -1.3137 -0.3086 1.4903 + 59GLY C 633 7.007 6.737 7.581 0.0109 -0.4523 0.2030 + 59GLY O 634 6.948 6.779 7.677 0.7311 0.3464 0.0948 + 60HSD N 635 7.001 6.607 7.538 -0.0241 0.1390 -0.6049 + 60HSD HN 636 7.056 6.582 7.458 -2.1906 0.8740 -2.4243 + 60HSD CA 637 6.918 6.514 7.603 -0.3908 -0.3869 -0.1960 + 60HSD HA 638 6.817 6.552 7.605 -0.7686 -1.3513 -0.4058 + 60HSD CB 639 6.908 6.384 7.518 0.5855 -0.2564 -0.3969 + 60HSD HB1 640 7.006 6.335 7.502 0.6245 -0.0265 -0.8710 + 60HSD HB2 641 6.865 6.415 7.421 -0.7669 0.7875 0.4904 + 60HSD ND1 642 6.868 6.148 7.608 -0.2894 -0.1171 0.0888 + 60HSD HD1 643 6.952 6.103 7.581 -0.5296 -0.2625 -0.4205 + 60HSD CG 644 6.827 6.278 7.589 1.5341 -0.1236 0.0657 + 60HSD CE1 645 6.765 6.080 7.666 -0.2226 -0.2183 -0.0798 + 60HSD HE1 646 6.770 5.971 7.673 0.6048 -0.2056 -0.3992 + 60HSD NE2 647 6.661 6.160 7.685 -0.7041 -0.3324 -0.2691 + 60HSD CD2 648 6.695 6.282 7.636 0.0616 0.0504 -1.1783 + 60HSD HD2 649 6.623 6.362 7.625 0.5463 0.9723 1.4913 + 60HSD C 650 6.962 6.477 7.747 0.3876 -0.4153 0.1146 + 60HSD O 651 6.882 6.465 7.836 0.2658 -0.3305 -0.5040 + 61LYS N 652 7.092 6.465 7.776 0.5818 0.7398 0.3191 + 61LYS HN 653 7.154 6.462 7.698 1.2358 2.9118 0.6883 + 61LYS CA 654 7.155 6.446 7.907 0.1256 0.3236 -0.7234 + 61LYS HA 655 7.093 6.385 7.971 2.5055 -0.7972 0.6244 + 61LYS CB 656 7.294 6.371 7.901 -0.1710 -0.8278 0.4117 + 61LYS HB1 657 7.344 6.364 8.000 -0.0181 2.9801 0.7610 + 61LYS HB2 658 7.351 6.434 7.829 -2.2341 -0.9882 -1.4794 + 61LYS CG 659 7.261 6.227 7.856 -0.4573 0.3341 -0.1810 + 61LYS HG1 660 7.207 6.220 7.759 0.2560 -3.4486 -0.4408 + 61LYS HG2 661 7.187 6.182 7.926 -0.2012 -1.2724 -0.9109 + 61LYS CD 662 7.396 6.151 7.847 -0.8402 0.7825 -0.3885 + 61LYS HD1 663 7.422 6.155 7.955 -2.0557 -0.3096 -0.0234 + 61LYS HD2 664 7.465 6.210 7.783 -0.7357 -0.4507 -1.4732 + 61LYS CE 665 7.392 5.999 7.800 0.4482 -0.2021 -0.4296 + 61LYS HE1 666 7.360 6.008 7.694 -0.6524 -1.8480 -0.2736 + 61LYS HE2 667 7.314 5.942 7.854 0.3312 0.9925 0.7018 + 61LYS NZ 668 7.518 5.923 7.807 0.1873 -0.0299 -0.7006 + 61LYS HZ1 669 7.549 5.900 7.903 1.1962 0.9928 -0.7540 + 61LYS HZ2 670 7.584 5.984 7.755 -1.6744 2.3828 -0.4131 + 61LYS HZ3 671 7.497 5.835 7.756 0.5277 0.0209 -0.9282 + 61LYS C 672 7.167 6.564 7.987 0.5392 -0.4526 -0.4262 + 61LYS O 673 7.178 6.540 8.110 0.4512 -0.0170 -0.2178 + 62LYS N 674 7.171 6.690 7.939 0.9181 -0.2975 -0.1691 + 62LYS HN 675 7.195 6.702 7.843 0.6762 1.3677 -0.0438 + 62LYS CA 676 7.184 6.799 8.031 0.1735 0.4241 0.5434 + 62LYS HA 677 7.254 6.777 8.111 -0.1102 -1.7725 0.2566 + 62LYS CB 678 7.223 6.941 7.969 -0.4246 0.3448 -0.0964 + 62LYS HB1 679 7.327 6.930 7.932 -0.9076 -1.2365 -1.0647 + 62LYS HB2 680 7.235 7.011 8.055 -1.8024 0.9157 -0.3482 + 62LYS CG 681 7.135 6.985 7.855 -0.4180 0.3286 -0.4419 + 62LYS HG1 682 7.034 6.995 7.900 -0.4510 2.4467 -0.8615 + 62LYS HG2 683 7.134 6.911 7.772 -2.2428 -0.3576 0.1336 + 62LYS CD 684 7.174 7.128 7.809 -0.3720 0.2774 0.5597 + 62LYS HD1 685 7.119 7.159 7.717 2.6161 -0.5546 -1.6757 + 62LYS HD2 686 7.278 7.120 7.770 -0.8055 1.7968 -1.0365 + 62LYS CE 687 7.163 7.254 7.894 -0.6119 -0.1529 0.2076 + 62LYS HE1 688 7.202 7.338 7.833 -0.6254 -0.0251 0.3748 + 62LYS HE2 689 7.234 7.255 7.980 0.4105 -0.6984 -0.6029 + 62LYS NZ 690 7.036 7.287 7.955 -0.1282 -0.1861 0.8238 + 62LYS HZ1 691 6.963 7.284 7.881 0.8591 -1.7010 -0.1433 + 62LYS HZ2 692 7.033 7.381 7.998 -1.4966 -1.3752 3.5920 + 62LYS HZ3 693 7.012 7.215 8.026 1.5026 -0.9003 0.6906 + 62LYS C 694 7.057 6.828 8.110 -0.3163 0.3226 -0.1092 + 62LYS O 695 7.062 6.894 8.210 0.6726 0.2724 0.5152 + 63ASN N 696 6.949 6.776 8.067 0.7260 0.1455 -0.3160 + 63ASN HN 697 6.957 6.721 7.985 2.7915 1.2137 -0.9033 + 63ASN CA 698 6.817 6.794 8.124 0.6020 0.5423 0.6678 + 63ASN HA 699 6.801 6.901 8.118 -1.7066 0.1690 -1.5836 + 63ASN CB 700 6.716 6.723 8.022 0.3787 0.2246 -0.3555 + 63ASN HB1 701 6.729 6.614 8.040 2.3800 0.3509 -0.7668 + 63ASN HB2 702 6.736 6.761 7.919 -0.0501 2.7218 0.4194 + 63ASN CG 703 6.566 6.761 8.046 0.0792 0.6170 0.7571 + 63ASN OD1 704 6.530 6.835 8.137 -0.0326 -1.0470 0.6880 + 63ASN ND2 705 6.483 6.701 7.953 -0.4487 -0.2043 0.2640 + 63ASN HD21 706 6.386 6.724 7.946 0.0481 1.7639 -0.7387 + 63ASN HD22 707 6.521 6.636 7.886 -1.0794 -0.2806 -0.0323 + 63ASN C 708 6.797 6.744 8.264 -0.4270 -0.4422 -0.2130 + 63ASN O 709 6.843 6.638 8.305 -0.2217 -0.0499 -0.0509 + 64GLN N 710 6.727 6.820 8.347 0.0661 -0.4000 -0.2961 + 64GLN HN 711 6.703 6.913 8.323 0.6037 -0.0087 0.6443 + 64GLN CA 712 6.699 6.764 8.480 -1.0073 0.0758 -0.2612 + 64GLN HA 713 6.766 6.682 8.499 -1.8764 -0.7918 -0.8531 + 64GLN CB 714 6.732 6.866 8.595 -0.0197 0.3139 0.0965 + 64GLN HB1 715 6.702 6.817 8.690 -0.6781 0.7579 0.1227 + 64GLN HB2 716 6.665 6.953 8.577 0.4432 0.9673 1.4331 + 64GLN CG 717 6.875 6.920 8.603 -0.1549 0.1504 -0.1583 + 64GLN HG1 718 6.897 6.971 8.699 1.1056 -0.1751 -0.2533 + 64GLN HG2 719 6.884 6.986 8.514 -2.9826 1.0213 0.1280 + 64GLN CD 720 6.987 6.811 8.602 -0.4253 -0.0828 -0.3430 + 64GLN OE1 721 7.012 6.742 8.704 -0.3537 0.2896 -0.5673 + 64GLN NE2 722 7.053 6.793 8.490 -0.3990 -0.5008 0.3128 + 64GLN HE21 723 7.138 6.741 8.487 1.1762 1.9289 -0.4671 + 64GLN HE22 724 7.016 6.829 8.405 0.9374 -0.8054 -0.4205 + 64GLN C 725 6.554 6.708 8.504 0.4591 0.1950 -0.5385 + 64GLN O 726 6.523 6.650 8.607 -0.4440 0.2464 -0.0545 + 65ASP N 727 6.461 6.729 8.409 -0.0580 0.3505 0.1754 + 65ASP HN 728 6.491 6.779 8.328 0.7151 1.6406 1.2201 + 65ASP CA 729 6.326 6.686 8.410 0.2234 0.3064 0.3680 + 65ASP HA 730 6.286 6.720 8.504 -0.0943 -1.5936 0.9592 + 65ASP CB 731 6.248 6.731 8.285 -0.0138 -1.0426 -0.2323 + 65ASP HB1 732 6.143 6.697 8.274 -0.9531 1.8569 -1.0038 + 65ASP HB2 733 6.297 6.692 8.193 0.2524 -0.6770 -0.2482 + 65ASP CG 734 6.238 6.884 8.282 -0.7694 0.1524 -0.0851 + 65ASP OD1 735 6.243 6.961 8.380 -0.2739 0.5203 0.3427 + 65ASP OD2 736 6.202 6.928 8.170 0.0141 -0.0289 0.2296 + 65ASP C 737 6.317 6.532 8.417 0.0440 -0.4028 -0.2490 + 65ASP O 738 6.395 6.467 8.352 -0.3897 0.0457 0.1870 + 66ALA N 739 6.222 6.472 8.497 0.0892 -0.6554 -0.1254 + 66ALA HN 740 6.153 6.526 8.546 0.5566 -0.0020 -0.1813 + 66ALA CA 741 6.216 6.330 8.500 0.3945 -0.1880 0.3475 + 66ALA HA 742 6.319 6.297 8.502 0.5241 0.2187 1.6944 + 66ALA CB 743 6.148 6.281 8.621 0.4449 0.1671 0.4662 + 66ALA HB1 744 6.201 6.320 8.711 2.5628 -0.4190 -0.4648 + 66ALA HB2 745 6.170 6.173 8.631 1.9106 0.5470 1.8638 + 66ALA HB3 746 6.039 6.300 8.626 -0.3237 -3.2221 -0.6710 + 66ALA C 747 6.135 6.274 8.382 0.4123 0.2008 -0.2031 + 66ALA O 748 6.015 6.297 8.362 -0.3779 0.4688 0.0346 + 67CYS N 749 6.199 6.198 8.292 0.5519 -0.1358 0.0579 + 67CYS HN 750 6.285 6.155 8.318 0.3328 0.9388 2.9481 + 67CYS CA 751 6.146 6.140 8.174 0.5090 -0.7367 0.2207 + 67CYS HA 752 6.227 6.087 8.125 1.3271 0.1356 0.5970 + 67CYS CB 753 6.029 6.033 8.200 -0.7389 0.2132 0.5141 + 67CYS HB1 754 5.994 6.003 8.100 2.5729 -1.6925 -0.2089 + 67CYS HB2 755 5.943 6.085 8.247 -2.3788 -0.7289 -1.3373 + 67CYS SG 756 6.078 5.897 8.300 -0.1624 0.5974 -0.3641 + 67CYS HG1 757 6.137 5.814 8.216 0.0007 1.6226 -1.2882 + 67CYS C 758 6.100 6.234 8.066 -0.0004 -0.0441 -0.0041 + 67CYS O 759 6.038 6.201 7.962 0.1398 -0.6058 0.2547 + 68GLY N 760 6.139 6.360 8.076 0.1765 -0.3695 0.0051 + 68GLY HN 761 6.213 6.388 8.137 -0.7434 0.3326 0.8338 + 68GLY CA 762 6.096 6.469 7.991 -0.3185 0.4037 0.7709 + 68GLY HA1 763 6.150 6.552 8.033 3.1685 -1.5845 0.6245 + 68GLY HA2 764 5.989 6.470 8.006 -0.7620 1.9795 -1.8189 + 68GLY C 765 6.132 6.473 7.844 -0.2911 -0.7563 -0.1059 + 68GLY O 766 6.048 6.503 7.762 0.0662 0.5205 -0.5092 + 69GLY N 767 6.258 6.433 7.818 0.1529 0.6400 -0.0690 + 69GLY HN 768 6.305 6.392 7.896 1.6486 3.1112 0.4408 + 69GLY CA 769 6.325 6.462 7.690 -0.0019 -0.0616 0.7227 + 69GLY HA1 770 6.432 6.473 7.702 -0.1941 2.3491 0.6821 + 69GLY HA2 771 6.295 6.561 7.658 -0.1213 -0.2367 0.2889 + 69GLY C 772 6.304 6.369 7.579 -0.8260 0.2452 -0.0467 + 69GLY O 773 6.224 6.278 7.581 -0.1742 0.7833 -0.4216 + 70VAL N 774 6.386 6.384 7.472 0.3771 0.1752 -0.1248 + 70VAL HN 775 6.457 6.453 7.461 0.3798 0.1596 -0.2102 + 70VAL CA 776 6.357 6.312 7.353 -0.1465 -0.2569 0.6863 + 70VAL HA 777 6.250 6.307 7.345 -0.2589 0.0575 1.9102 + 70VAL CB 778 6.410 6.374 7.217 -0.3352 0.1842 0.1202 + 70VAL HB 779 6.358 6.320 7.135 -1.5152 1.4079 0.0277 + 70VAL CG1 780 6.372 6.522 7.209 -0.5497 -0.4597 0.4645 + 70VAL HG11 781 6.416 6.559 7.114 -1.8359 -1.9361 -0.7497 + 70VAL HG12 782 6.414 6.580 7.294 2.8307 -2.2406 0.1862 + 70VAL HG13 783 6.264 6.547 7.199 -0.8170 -0.9410 1.9561 + 70VAL CG2 784 6.562 6.351 7.205 0.3619 -0.1031 -0.0191 + 70VAL HG21 785 6.601 6.415 7.123 0.4252 0.7963 0.6891 + 70VAL HG22 786 6.580 6.245 7.177 -0.7440 0.0592 -1.4192 + 70VAL HG23 787 6.616 6.372 7.300 -1.7663 3.1345 0.6332 + 70VAL C 788 6.386 6.161 7.344 -0.5324 0.3223 -0.3965 + 70VAL O 789 6.335 6.087 7.264 0.0018 0.2022 0.0859 + 71GLY N 790 6.476 6.117 7.436 -0.5301 0.2500 0.6205 + 71GLY HN 791 6.516 6.183 7.500 0.5550 -0.7338 0.9873 + 71GLY CA 792 6.519 5.976 7.448 -0.9245 -0.1041 -0.2408 + 71GLY HA1 793 6.426 5.926 7.424 -0.8683 0.1583 -1.0373 + 71GLY HA2 794 6.555 5.973 7.550 0.6461 -1.4316 -0.7909 + 71GLY C 795 6.634 5.934 7.355 -0.0909 0.2885 -0.1745 + 71GLY O 796 6.669 5.989 7.251 0.2740 -0.7061 -0.4417 + 72LEU N 797 6.683 5.817 7.390 0.2344 -0.1264 0.1430 + 72LEU HN 798 6.670 5.787 7.484 0.1652 -1.2859 -0.2280 + 72LEU CA 799 6.771 5.728 7.312 0.2453 -0.1797 -0.0191 + 72LEU HA 800 6.855 5.792 7.288 -0.5393 0.6026 -0.7491 + 72LEU CB 801 6.818 5.613 7.395 0.1342 -0.0130 -0.0560 + 72LEU HB1 802 6.736 5.537 7.396 0.7304 -0.6779 1.1603 + 72LEU HB2 803 6.837 5.654 7.497 -1.0649 1.4424 -0.3795 + 72LEU CG 804 6.946 5.550 7.344 -0.6074 -0.0902 0.4875 + 72LEU HG 805 6.933 5.499 7.246 1.5154 -2.1220 1.1725 + 72LEU CD1 806 7.065 5.652 7.335 -0.2647 0.4026 -0.4142 + 72LEU HD11 807 7.037 5.734 7.265 0.3437 0.9842 0.0109 + 72LEU HD12 808 7.153 5.592 7.304 -2.1532 -2.4835 -0.5781 + 72LEU HD13 809 7.086 5.687 7.438 0.6448 -1.1668 -0.0306 + 72LEU CD2 810 6.975 5.432 7.442 0.7169 -0.5555 0.3346 + 72LEU HD21 811 7.067 5.375 7.416 1.3209 0.4607 0.2048 + 72LEU HD22 812 6.894 5.359 7.463 -1.4482 1.4346 -0.6556 + 72LEU HD23 813 6.996 5.486 7.536 0.4328 -0.1564 0.1688 + 72LEU C 814 6.719 5.684 7.180 0.4094 0.5824 0.7181 + 72LEU O 815 6.788 5.680 7.078 -0.1052 0.3324 0.0475 + 73LEU N 816 6.585 5.656 7.170 -0.1918 -0.4608 0.4886 + 73LEU HN 817 6.522 5.670 7.246 -0.4746 -0.6055 0.2808 + 73LEU CA 818 6.522 5.637 7.040 1.2082 -0.3160 -0.1979 + 73LEU HA 819 6.568 5.554 6.991 -0.6604 -1.6817 0.2536 + 73LEU CB 820 6.374 5.609 7.055 0.5507 0.6275 0.0191 + 73LEU HB1 821 6.326 5.695 7.107 -3.4354 -1.4834 0.2569 + 73LEU HB2 822 6.366 5.517 7.117 0.1721 0.1361 -0.7440 + 73LEU CG 823 6.286 5.582 6.934 0.0217 0.1546 0.0970 + 73LEU HG 824 6.297 5.663 6.858 -0.3765 0.8000 0.7189 + 73LEU CD1 825 6.328 5.455 6.859 0.2056 -0.0108 0.1505 + 73LEU HD11 826 6.427 5.456 6.810 0.0604 -1.8812 -0.2773 + 73LEU HD12 827 6.251 5.434 6.781 -1.1659 2.0482 0.8714 + 73LEU HD13 828 6.313 5.360 6.916 -2.9693 -0.3146 -0.9645 + 73LEU CD2 829 6.139 5.572 6.976 -0.7456 -0.4483 0.6766 + 73LEU HD21 830 6.132 5.490 7.051 -1.4123 0.9016 2.1407 + 73LEU HD22 831 6.071 5.551 6.891 -0.1690 0.6711 -0.0880 + 73LEU HD23 832 6.112 5.669 7.024 -0.9115 -0.6477 0.9928 + 73LEU C 833 6.533 5.762 6.956 -0.3159 0.2133 0.4498 + 73LEU O 834 6.558 5.755 6.833 0.4424 -0.2852 -0.5183 + 74GLY N 835 6.512 5.877 7.024 0.0111 0.3734 0.3082 + 74GLY HN 836 6.496 5.883 7.122 0.7687 -0.2621 0.4763 + 74GLY CA 837 6.519 6.008 6.955 -0.9783 0.2942 -0.4671 + 74GLY HA1 838 6.485 6.077 7.031 -0.2072 0.7695 -0.5415 + 74GLY HA2 839 6.459 6.010 6.865 0.9578 -1.8405 -1.9162 + 74GLY C 840 6.656 6.048 6.910 -0.4476 -0.6238 0.6044 + 74GLY O 841 6.678 6.113 6.814 -0.6949 -0.1821 0.6250 + 75ILE N 842 6.756 6.001 6.982 -0.6055 -0.8673 -0.0144 + 75ILE HN 843 6.741 5.957 7.070 -0.8194 0.9717 0.9186 + 75ILE CA 844 6.900 6.006 6.934 0.4454 0.1429 -0.3013 + 75ILE HA 845 6.921 6.104 6.894 -2.1753 1.4361 1.1904 + 75ILE CB 846 6.995 5.971 7.048 0.7727 0.6780 0.2994 + 75ILE HB 847 6.954 5.880 7.098 -1.9885 0.8717 -1.3513 + 75ILE CG2 848 7.142 5.948 6.998 -0.1436 0.1768 -0.4702 + 75ILE HG21 849 7.171 6.033 6.932 1.0094 -1.0090 -1.5317 + 75ILE HG22 850 7.152 5.849 6.949 -0.6008 -0.3271 0.4207 + 75ILE HG23 851 7.209 5.944 7.087 -1.1684 0.5536 0.3475 + 75ILE CG1 852 6.991 6.090 7.146 -0.2426 0.0263 -0.2555 + 75ILE HG11 853 6.886 6.116 7.171 -0.2941 -1.0416 0.7434 + 75ILE HG12 854 7.036 6.185 7.110 -1.8270 0.9128 0.0262 + 75ILE CD 855 7.052 6.053 7.285 -0.2365 -0.2502 -0.3593 + 75ILE HD1 856 7.162 6.045 7.280 -0.2903 -0.4261 -4.9947 + 75ILE HD2 857 7.007 5.959 7.324 -0.4603 0.1527 0.3800 + 75ILE HD3 858 7.019 6.134 7.354 0.8932 0.0998 -0.2094 + 75ILE C 859 6.923 5.911 6.818 0.3495 -0.3248 -1.0393 + 75ILE O 860 6.988 5.951 6.721 0.1113 0.2074 -0.1886 + 76ALA N 861 6.864 5.784 6.820 -0.0013 -0.2251 0.6796 + 76ALA HN 862 6.810 5.741 6.892 -0.1303 -0.7614 0.2713 + 76ALA CA 863 6.875 5.694 6.706 -0.2537 0.3720 -0.4862 + 76ALA HA 864 6.977 5.695 6.671 -0.0490 1.7212 0.0687 + 76ALA CB 865 6.824 5.556 6.743 0.0086 -0.2527 -0.3762 + 76ALA HB1 866 6.722 5.570 6.785 0.7943 0.1754 1.4864 + 76ALA HB2 867 6.873 5.503 6.826 -1.2292 -0.2093 0.4034 + 76ALA HB3 868 6.835 5.487 6.657 0.1984 -1.0366 0.2726 + 76ALA C 869 6.810 5.746 6.574 -0.9511 -0.6336 1.0208 + 76ALA O 870 6.872 5.740 6.465 0.1198 0.2051 -0.6732 + 77TRP N 871 6.697 5.819 6.593 -0.3582 0.3672 0.5533 + 77TRP HN 872 6.659 5.815 6.685 -0.4933 -0.5487 0.4645 + 77TRP CA 873 6.638 5.912 6.492 -0.7165 0.2892 0.3593 + 77TRP HA 874 6.623 5.848 6.406 -0.2736 0.3151 0.2628 + 77TRP CB 875 6.505 5.987 6.532 -0.2316 0.0885 0.6004 + 77TRP HB1 876 6.490 6.080 6.472 0.6935 0.0524 0.2874 + 77TRP HB2 877 6.525 6.024 6.635 1.2812 0.2554 0.2824 + 77TRP CG 878 6.376 5.905 6.526 -0.0028 0.5461 0.1614 + 77TRP CD1 879 6.309 5.851 6.633 0.0508 0.0807 0.1544 + 77TRP HD1 880 6.341 5.871 6.734 -2.5055 0.6809 0.8999 + 77TRP NE1 881 6.208 5.773 6.589 -0.1195 0.1995 0.5009 + 77TRP HE1 882 6.156 5.710 6.642 0.1753 -0.9441 -0.5250 + 77TRP CE2 883 6.202 5.773 6.455 -0.5976 -0.2023 0.5831 + 77TRP CD2 884 6.315 5.849 6.406 0.0629 -0.2808 0.7880 + 77TRP CE3 885 6.347 5.850 6.272 0.1596 -1.0824 -0.6400 + 77TRP HE3 886 6.437 5.898 6.236 -0.9890 -0.2488 -2.5653 + 77TRP CZ3 887 6.261 5.784 6.181 -0.4244 0.2237 0.6631 + 77TRP HZ3 888 6.276 5.786 6.074 -1.2335 1.7191 0.5600 + 77TRP CZ2 889 6.124 5.702 6.360 0.3811 1.3173 -0.5676 + 77TRP HZ2 890 6.042 5.635 6.383 1.3349 -0.4783 -2.1077 + 77TRP CH2 891 6.149 5.708 6.219 -0.1564 -0.0087 -0.0819 + 77TRP HH2 892 6.088 5.643 6.157 1.4256 -0.8314 -0.8282 + 77TRP C 893 6.734 6.014 6.442 0.5522 -0.0150 0.7894 + 77TRP O 894 6.748 6.027 6.322 0.7244 -0.0035 -0.1310 + 78ALA N 895 6.794 6.101 6.531 -0.0819 0.1673 -0.1123 + 78ALA HN 896 6.770 6.092 6.627 -3.0574 0.1223 -0.7533 + 78ALA CA 897 6.891 6.202 6.490 -0.5162 0.0721 0.4142 + 78ALA HA 898 6.838 6.271 6.426 -1.4211 -0.4011 0.6411 + 78ALA CB 899 6.943 6.282 6.605 0.5720 -0.5644 -1.0947 + 78ALA HB1 900 7.018 6.233 6.671 -2.9229 -2.6288 1.7062 + 78ALA HB2 901 6.863 6.319 6.673 0.3745 1.2058 -2.2266 + 78ALA HB3 902 6.993 6.372 6.563 1.4698 -0.4066 0.2243 + 78ALA C 903 7.003 6.156 6.405 0.6099 -0.0347 0.0012 + 78ALA O 904 7.043 6.216 6.309 0.0206 0.1275 0.0773 + 79PHE N 905 7.060 6.041 6.448 0.5653 -0.4118 -0.0493 + 79PHE HN 906 7.043 6.011 6.541 -0.8129 0.5500 0.0411 + 79PHE CA 907 7.166 5.979 6.377 -0.3097 -0.2787 0.7668 + 79PHE HA 908 7.249 6.046 6.363 0.8640 -1.5712 1.3867 + 79PHE CB 909 7.226 5.859 6.454 -0.1217 0.0560 -0.3780 + 79PHE HB1 910 7.287 5.789 6.393 1.3736 2.8008 -2.2524 + 79PHE HB2 911 7.153 5.801 6.515 1.1252 -0.3707 0.7590 + 79PHE CG 912 7.337 5.905 6.552 0.3655 -0.5412 -0.2485 + 79PHE CD1 913 7.462 5.936 6.498 -0.4547 -0.1407 -0.2001 + 79PHE HD1 914 7.482 5.925 6.393 2.0101 0.9962 0.0775 + 79PHE CE1 915 7.563 5.993 6.575 -0.4830 0.4597 -0.5377 + 79PHE HE1 916 7.656 6.019 6.527 -0.5707 0.6809 -0.5904 + 79PHE CZ 917 7.546 6.013 6.711 0.1984 0.1887 -0.0537 + 79PHE HZ 918 7.622 6.065 6.768 -0.4043 1.6135 -0.4887 + 79PHE CD2 919 7.320 5.925 6.686 -0.1871 -0.1830 0.2815 + 79PHE HD2 920 7.231 5.882 6.729 -1.8759 0.2368 -2.5548 + 79PHE CE2 921 7.425 5.975 6.769 0.4747 0.4299 0.1837 + 79PHE HE2 922 7.415 5.994 6.875 -1.8634 1.6266 -0.2011 + 79PHE C 923 7.136 5.946 6.234 -0.4223 -0.2874 -0.2093 + 79PHE O 924 7.200 5.992 6.144 -0.3231 0.0540 -0.2051 + 80GLY N 925 7.029 5.860 6.207 -0.2501 0.7235 0.0533 + 80GLY HN 926 6.979 5.812 6.278 -0.1099 -0.7648 -0.8042 + 80GLY CA 927 6.987 5.819 6.074 -0.0346 -0.3727 -0.2529 + 80GLY HA1 928 6.921 5.734 6.081 -0.4340 -0.0710 -0.3202 + 80GLY HA2 929 7.072 5.784 6.018 -0.6811 0.3008 -1.7035 + 80GLY C 930 6.924 5.922 5.990 0.0758 0.3961 0.1970 + 80GLY O 931 6.936 5.923 5.865 -0.0146 -0.0049 0.6029 + 81GLY N 932 6.837 6.011 6.053 -0.3473 0.3825 -0.3721 + 81GLY HN 933 6.831 6.007 6.153 -0.2877 1.3778 -0.3141 + 81GLY CA 934 6.758 6.112 5.992 -0.0490 0.1347 -0.7228 + 81GLY HA1 935 6.706 6.165 6.071 2.1927 1.2141 0.1328 + 81GLY HA2 936 6.708 6.073 5.904 1.1762 -1.6668 -0.6618 + 81GLY C 937 6.852 6.214 5.927 0.1769 0.9665 -0.2499 + 81GLY O 938 6.820 6.263 5.821 -0.1264 -0.4381 -0.1941 + 82MET N 939 6.959 6.253 5.991 0.6390 0.4980 0.2027 + 82MET HN 940 6.977 6.220 6.084 -2.3819 -1.0784 0.3723 + 82MET CA 941 7.061 6.342 5.934 -0.2981 -0.8940 -0.1120 + 82MET HA 942 6.994 6.418 5.894 1.6647 -0.8174 -3.6441 + 82MET CB 943 7.170 6.390 6.035 0.0386 0.1116 0.5667 + 82MET HB1 944 7.267 6.406 5.984 -0.8586 1.3339 -0.8272 + 82MET HB2 945 7.191 6.310 6.109 1.4797 -0.2238 -0.1767 + 82MET CG 946 7.140 6.516 6.112 -0.7096 -0.3162 0.2667 + 82MET HG1 947 7.188 6.501 6.211 -2.2942 -0.1388 1.1072 + 82MET HG2 948 7.034 6.544 6.133 -0.6332 1.3589 -1.3116 + 82MET SD 949 7.210 6.661 6.023 -0.0200 -0.1121 -0.3190 + 82MET CE 950 7.079 6.695 5.903 -0.4484 0.3416 -0.5282 + 82MET HE1 951 7.104 6.789 5.850 0.3948 1.0163 1.0085 + 82MET HE2 952 6.984 6.717 5.957 0.2472 -0.1951 0.9702 + 82MET HE3 953 7.068 6.616 5.826 -0.5435 0.8180 -1.0066 + 82MET C 954 7.132 6.290 5.816 0.1732 0.5362 -0.3671 + 82MET O 955 7.146 6.357 5.714 -0.0807 -0.0757 0.6897 + 83ILE N 956 7.176 6.166 5.823 0.3733 0.4106 0.2765 + 83ILE HN 957 7.176 6.117 5.910 0.4590 0.1740 0.1440 + 83ILE CA 958 7.231 6.107 5.708 -0.2187 0.2517 0.0752 + 83ILE HA 959 7.309 6.175 5.677 -0.4543 0.5945 0.2291 + 83ILE CB 960 7.268 5.964 5.748 0.0440 -0.6474 -0.8568 + 83ILE HB 961 7.177 5.924 5.798 0.1841 1.4842 1.2325 + 83ILE CG2 962 7.311 5.877 5.631 -0.7770 -0.1064 0.5957 + 83ILE HG21 963 7.340 5.773 5.660 1.1878 -0.0262 -0.8646 + 83ILE HG22 964 7.388 5.917 5.561 -2.6241 0.2772 -1.3317 + 83ILE HG23 965 7.228 5.852 5.562 0.9460 -2.1948 -0.8701 + 83ILE CG1 966 7.385 5.973 5.857 0.6607 0.3661 0.8336 + 83ILE HG11 967 7.405 5.870 5.892 -0.8693 -0.7057 -1.1723 + 83ILE HG12 968 7.331 6.010 5.947 -0.7690 -0.6686 0.4429 + 83ILE CD 969 7.504 6.056 5.809 -0.7103 -0.0345 -0.0354 + 83ILE HD1 970 7.594 6.021 5.863 0.7280 0.1696 -2.1843 + 83ILE HD2 971 7.484 6.165 5.820 -2.9273 -0.4175 0.1925 + 83ILE HD3 972 7.522 6.027 5.703 2.0999 -0.2927 0.4303 + 83ILE C 973 7.133 6.099 5.594 -0.0995 -0.0759 -0.2436 + 83ILE O 974 7.176 6.119 5.484 0.5350 -0.4319 0.9928 + 84PHE N 975 7.003 6.074 5.616 -0.7061 0.2806 0.4155 + 84PHE HN 976 6.978 6.056 5.711 -0.6765 1.4560 0.6675 + 84PHE CA 977 6.904 6.081 5.506 -0.7235 0.2809 0.3229 + 84PHE HA 978 6.940 6.007 5.436 -0.2916 -0.7943 1.6162 + 84PHE CB 979 6.754 6.054 5.567 0.0185 -0.6152 0.4392 + 84PHE HB1 980 6.742 6.110 5.662 -0.3803 -2.1029 1.3031 + 84PHE HB2 981 6.742 5.947 5.592 0.6759 -1.0317 -0.9422 + 84PHE CG 982 6.639 6.097 5.475 0.3175 -0.5680 0.1697 + 84PHE CD1 983 6.632 6.047 5.343 0.4564 -0.5233 -0.5704 + 84PHE HD1 984 6.713 5.981 5.315 0.5166 -1.0365 0.7415 + 84PHE CE1 985 6.526 6.080 5.258 -0.0671 -0.8029 0.3251 + 84PHE HE1 986 6.540 6.056 5.153 2.5983 1.9103 -0.0922 + 84PHE CZ 987 6.414 6.149 5.311 -0.0598 0.5612 -0.3861 + 84PHE HZ 988 6.332 6.165 5.242 0.2667 0.1395 -0.8767 + 84PHE CD2 989 6.534 6.173 5.520 0.5187 0.3331 0.4686 + 84PHE HD2 990 6.542 6.211 5.620 1.0230 0.5182 0.3580 + 84PHE CE2 991 6.416 6.188 5.443 1.0682 -0.5597 -0.0866 + 84PHE HE2 992 6.327 6.236 5.482 2.3999 -0.3218 2.8898 + 84PHE C 993 6.898 6.215 5.435 -0.0549 1.1406 0.0029 + 84PHE O 994 6.892 6.226 5.310 0.0193 0.3532 0.3009 + 85ILE N 995 6.892 6.325 5.520 0.3432 0.5514 0.7856 + 85ILE HN 996 6.874 6.311 5.617 0.9706 -0.0137 0.8296 + 85ILE CA 997 6.897 6.461 5.469 -0.6318 -0.0495 -0.2279 + 85ILE HA 998 6.812 6.474 5.404 -0.1959 -0.1795 -0.8349 + 85ILE CB 999 6.887 6.557 5.584 -0.1893 0.4020 0.8433 + 85ILE HB 1000 6.955 6.527 5.666 0.3199 -0.9820 -0.0596 + 85ILE CG2 1001 6.919 6.702 5.557 0.2620 0.3314 0.4831 + 85ILE HG21 1002 6.867 6.744 5.468 -1.5165 0.1783 1.4114 + 85ILE HG22 1003 7.028 6.722 5.544 -0.0119 0.5536 -2.1080 + 85ILE HG23 1004 6.885 6.760 5.645 0.5843 1.1013 0.1142 + 85ILE CG1 1005 6.743 6.546 5.638 -0.3862 -0.0975 0.6918 + 85ILE HG11 1006 6.728 6.599 5.734 -0.3821 -0.5614 0.9544 + 85ILE HG12 1007 6.729 6.441 5.673 -0.7602 0.0472 0.9835 + 85ILE CD 1008 6.632 6.586 5.536 -0.1823 -0.2023 0.0073 + 85ILE HD1 1009 6.649 6.691 5.505 -1.9428 0.7084 1.8517 + 85ILE HD2 1010 6.533 6.585 5.588 0.0929 -1.3029 0.5464 + 85ILE HD3 1011 6.623 6.520 5.447 -2.2041 -0.6882 0.5127 + 85ILE C 1012 7.025 6.487 5.391 -0.7831 0.3415 0.2598 + 85ILE O 1013 7.020 6.543 5.281 0.3994 -0.2031 -0.0119 + 86LEU N 1014 7.142 6.463 5.448 0.0312 -0.3047 0.4750 + 86LEU HN 1015 7.146 6.402 5.527 -0.5688 -1.0097 -0.0331 + 86LEU CA 1016 7.269 6.500 5.400 -0.5171 0.0839 -0.3482 + 86LEU HA 1017 7.271 6.606 5.379 1.2822 0.3151 0.7697 + 86LEU CB 1018 7.372 6.498 5.519 0.4493 -0.2664 -0.3683 + 86LEU HB1 1019 7.469 6.544 5.492 -0.4431 1.5676 -0.6549 + 86LEU HB2 1020 7.391 6.393 5.550 -1.1140 -0.2482 0.7559 + 86LEU CG 1021 7.330 6.583 5.647 -0.5534 0.4845 -0.2876 + 86LEU HG 1022 7.224 6.563 5.671 -0.3515 -0.2465 0.0250 + 86LEU CD1 1023 7.424 6.526 5.755 -0.2191 0.2275 -0.0823 + 86LEU HD11 1024 7.408 6.572 5.854 -0.3900 -1.5492 0.7503 + 86LEU HD12 1025 7.531 6.551 5.734 -0.7943 2.7792 -0.3696 + 86LEU HD13 1026 7.408 6.418 5.773 2.4797 0.2317 3.2945 + 86LEU CD2 1027 7.349 6.729 5.614 -0.2110 -0.3843 0.7374 + 86LEU HD21 1028 7.257 6.765 5.565 1.2943 1.1316 -1.1346 + 86LEU HD22 1029 7.442 6.750 5.557 0.4775 -0.2267 1.8743 + 86LEU HD23 1030 7.366 6.777 5.713 -1.1528 -0.0018 0.7202 + 86LEU C 1031 7.318 6.432 5.279 -0.5070 -0.2150 0.6422 + 86LEU O 1032 7.373 6.506 5.195 -0.5388 0.4296 -0.2377 + 87VAL N 1033 7.294 6.300 5.267 0.3830 0.1209 -0.1314 + 87VAL HN 1034 7.248 6.252 5.341 0.5382 0.4744 0.1966 + 87VAL CA 1035 7.323 6.222 5.152 -0.2570 0.1121 0.1246 + 87VAL HA 1036 7.426 6.238 5.126 0.3063 -1.8361 0.9781 + 87VAL CB 1037 7.301 6.073 5.178 0.4389 1.1901 -0.1076 + 87VAL HB 1038 7.204 6.048 5.226 0.8131 -1.2593 -0.5097 + 87VAL CG1 1039 7.309 5.989 5.047 0.1505 -0.1647 -0.1122 + 87VAL HG11 1040 7.237 6.023 4.969 0.4026 -0.8528 -0.6529 + 87VAL HG12 1041 7.288 5.884 5.075 1.2365 -0.7517 -1.3693 + 87VAL HG13 1042 7.406 5.995 4.994 0.5413 3.5097 0.7114 + 87VAL CG2 1043 7.399 6.007 5.276 0.0522 0.6563 -0.1325 + 87VAL HG21 1044 7.408 6.082 5.358 1.4209 -0.2025 0.5438 + 87VAL HG22 1045 7.500 5.999 5.231 0.4924 -1.3245 1.0616 + 87VAL HG23 1046 7.369 5.907 5.315 -2.5442 1.1819 -0.6025 + 87VAL C 1047 7.245 6.271 5.035 0.8017 0.0754 -0.0285 + 87VAL O 1048 7.302 6.288 4.924 -0.3462 -0.7219 -0.3438 + 88TYR N 1049 7.115 6.309 5.057 0.5564 0.1116 -0.2508 + 88TYR HN 1050 7.070 6.310 5.147 -0.6217 2.2980 -0.8012 + 88TYR CA 1051 7.031 6.370 4.956 -0.3933 -0.8183 0.5209 + 88TYR HA 1052 7.012 6.304 4.873 -0.8776 0.1448 -0.1545 + 88TYR CB 1053 6.890 6.388 5.018 1.0133 -0.2788 -0.1357 + 88TYR HB1 1054 6.901 6.454 5.106 1.5893 -1.2786 0.5655 + 88TYR HB2 1055 6.852 6.289 5.052 -1.5480 0.4335 -0.7273 + 88TYR CG 1056 6.791 6.444 4.919 -0.2594 -0.1765 0.3632 + 88TYR CD1 1057 6.693 6.357 4.870 -0.3398 -0.0084 0.1082 + 88TYR HD1 1058 6.697 6.251 4.889 0.2306 0.1806 1.1881 + 88TYR CE1 1059 6.597 6.414 4.781 0.1464 -0.0703 0.4384 + 88TYR HE1 1060 6.529 6.345 4.733 -1.2413 0.8014 1.0890 + 88TYR CZ 1061 6.576 6.551 4.767 -0.4761 0.0729 0.1899 + 88TYR OH 1062 6.471 6.601 4.690 -0.0717 0.4336 -0.2401 + 88TYR HH 1063 6.438 6.531 4.634 1.0311 -0.0967 -0.2423 + 88TYR CD2 1064 6.769 6.584 4.922 -0.1091 -0.2695 -0.0475 + 88TYR HD2 1065 6.831 6.655 4.976 -3.4629 1.4570 1.8268 + 88TYR CE2 1066 6.664 6.637 4.843 0.2050 -0.1662 -0.3854 + 88TYR HE2 1067 6.661 6.745 4.841 -1.2591 -0.1976 -1.1940 + 88TYR C 1068 7.095 6.504 4.902 0.0240 -0.0137 -0.4985 + 88TYR O 1069 7.112 6.516 4.781 -0.2064 0.0708 -0.3822 + 89CYS N 1070 7.135 6.598 4.988 -0.0493 0.5439 -0.8894 + 89CYS HN 1071 7.127 6.577 5.085 0.1698 0.7111 -0.8347 + 89CYS CA 1072 7.191 6.721 4.939 1.0560 -0.3734 -0.9741 + 89CYS HA 1073 7.120 6.776 4.879 -0.6619 -0.3684 0.9305 + 89CYS CB 1074 7.213 6.816 5.059 -1.1252 0.1708 -0.1526 + 89CYS HB1 1075 7.257 6.910 5.020 -0.3041 -0.9633 -2.1337 + 89CYS HB2 1076 7.288 6.763 5.121 -1.3548 1.0279 0.8819 + 89CYS SG 1077 7.072 6.861 5.165 -0.1733 -0.3950 0.3174 + 89CYS HG1 1078 7.069 6.749 5.235 0.7709 -0.2431 0.6167 + 89CYS C 1079 7.324 6.701 4.873 0.2189 -0.7953 0.3004 + 89CYS O 1080 7.363 6.782 4.793 -0.6045 -0.3309 0.1225 + 90THR N 1081 7.391 6.597 4.907 0.4505 0.2093 -0.0568 + 90THR HN 1082 7.355 6.527 4.969 2.1063 -1.4178 -0.8586 + 90THR CA 1083 7.530 6.584 4.860 0.0285 -0.0920 -0.6421 + 90THR HA 1084 7.568 6.675 4.816 0.2083 0.9158 1.4820 + 90THR CB 1085 7.630 6.554 4.973 -0.5597 0.0237 0.9541 + 90THR HB 1086 7.729 6.523 4.934 -0.2902 0.7253 1.0678 + 90THR OG1 1087 7.587 6.435 5.047 -0.3253 -0.3069 -0.6715 + 90THR HG1 1088 7.516 6.459 5.107 1.7653 1.5834 1.2298 + 90THR CG2 1089 7.653 6.677 5.057 -0.1768 -0.1530 -0.1329 + 90THR HG21 1090 7.705 6.762 5.008 -0.4051 0.1271 0.1028 + 90THR HG22 1091 7.702 6.653 5.153 0.2179 0.4722 -0.1736 + 90THR HG23 1092 7.554 6.721 5.082 -0.6791 -2.4049 2.2841 + 90THR C 1093 7.546 6.497 4.748 -0.2913 -0.5494 -0.1930 + 90THR O 1094 7.642 6.507 4.670 0.1395 -0.3588 0.0365 + 91ALA N 1095 7.454 6.407 4.715 -0.4046 0.2189 0.2933 + 91ALA HN 1096 7.372 6.405 4.771 0.4748 0.2677 1.6352 + 91ALA CA 1097 7.477 6.302 4.623 -0.3265 0.4766 -0.1816 + 91ALA HA 1098 7.562 6.253 4.668 -0.6366 1.4813 1.5894 + 91ALA CB 1099 7.362 6.195 4.621 -0.5521 0.0943 -0.4228 + 91ALA HB1 1100 7.265 6.249 4.624 -0.4707 0.2452 2.3835 + 91ALA HB2 1101 7.374 6.130 4.710 0.8641 0.1038 -0.5829 + 91ALA HB3 1102 7.370 6.130 4.532 0.1973 -3.3391 1.9810 + 91ALA C 1103 7.501 6.350 4.484 -0.3106 -0.0111 0.4555 + 91ALA O 1104 7.580 6.291 4.415 0.1742 0.1122 0.1083 + 92GLY N 1105 7.443 6.466 4.441 0.5246 -0.5445 -0.6096 + 92GLY HN 1106 7.379 6.512 4.502 -0.6859 -1.1324 -1.3900 + 92GLY CA 1107 7.468 6.520 4.305 -0.8582 -0.4027 -0.3295 + 92GLY HA1 1108 7.407 6.607 4.287 0.0433 1.0198 2.8149 + 92GLY HA2 1109 7.459 6.440 4.233 -0.1768 -1.1420 0.3852 + 92GLY C 1110 7.609 6.573 4.295 0.5153 -0.0392 0.1037 + 92GLY O 1111 7.654 6.594 4.183 -0.2198 -0.3449 0.1043 + 93ILE N 1112 7.674 6.603 4.412 -0.2258 -0.3137 -0.2017 + 93ILE HN 1113 7.637 6.581 4.502 -1.4966 0.1827 -0.5778 + 93ILE CA 1114 7.792 6.690 4.409 -0.1259 0.0655 -0.1813 + 93ILE HA 1115 7.817 6.734 4.314 2.1163 1.0904 0.8300 + 93ILE CB 1116 7.777 6.809 4.499 0.3787 0.2749 -0.9361 + 93ILE HB 1117 7.759 6.774 4.603 0.3984 2.8644 0.0349 + 93ILE CG2 1118 7.903 6.911 4.505 -0.5914 -0.4125 0.3241 + 93ILE HG21 1119 7.979 6.852 4.561 -0.4170 0.1185 0.6548 + 93ILE HG22 1120 7.873 6.997 4.570 -2.1240 -1.7599 1.4978 + 93ILE HG23 1121 7.946 6.941 4.407 -0.4067 2.1239 1.0986 + 93ILE CG1 1122 7.646 6.895 4.469 -0.1881 0.2151 0.3977 + 93ILE HG11 1123 7.659 6.981 4.538 -2.6254 1.4238 -0.5479 + 93ILE HG12 1124 7.555 6.840 4.500 -1.4775 1.9822 -0.0998 + 93ILE CD 1125 7.641 6.935 4.318 -0.4021 0.1489 -1.3631 + 93ILE HD1 1126 7.720 7.007 4.290 1.7454 -1.2985 0.6532 + 93ILE HD2 1127 7.542 6.985 4.309 -0.4493 0.9792 2.2364 + 93ILE HD3 1128 7.651 6.839 4.263 1.5943 -1.8979 2.1889 + 93ILE C 1129 7.916 6.607 4.448 0.2662 -0.4950 0.5040 + 93ILE O 1130 8.012 6.600 4.370 0.1285 0.0290 -0.2702 + 94SER N 1131 7.916 6.542 4.564 -0.3756 -0.3909 0.7842 + 94SER HN 1132 7.837 6.545 4.624 -1.0961 0.2149 -0.1458 + 94SER CA 1133 8.018 6.449 4.606 -0.6695 0.2962 -0.1074 + 94SER HA 1134 8.100 6.439 4.536 0.0026 -2.3763 0.9179 + 94SER CB 1135 8.063 6.483 4.753 -0.1551 -0.0095 0.3716 + 94SER HB1 1136 8.084 6.592 4.760 -1.0255 0.1865 -0.0266 + 94SER HB2 1137 8.151 6.415 4.766 0.0125 0.1526 0.0947 + 94SER OG 1138 7.971 6.452 4.853 -0.0333 0.6093 -0.0526 + 94SER HG1 1139 8.017 6.400 4.919 -0.1954 1.5258 0.8015 + 94SER C 1140 7.989 6.300 4.598 -0.2760 0.8695 -0.0760 + 94SER O 1141 8.082 6.221 4.589 0.4981 -0.2996 -0.4921 + 95GLY N 1142 7.856 6.261 4.596 0.0315 -0.1387 0.1756 + 95GLY HN 1143 7.783 6.328 4.588 -0.4852 -0.8679 -1.5727 + 95GLY CA 1144 7.807 6.121 4.609 0.4483 -0.5072 1.6381 + 95GLY HA1 1145 7.886 6.057 4.573 -0.5611 0.3499 -2.6992 + 95GLY HA2 1146 7.717 6.114 4.550 2.5034 0.4351 -1.9162 + 95GLY C 1147 7.780 6.097 4.752 0.2027 -0.5481 -0.4923 + 95GLY O 1148 7.733 5.989 4.788 0.4760 -0.0782 0.3392 + 96GLY N 1149 7.796 6.189 4.841 -0.6170 -0.3883 0.2866 + 96GLY HN 1150 7.837 6.277 4.816 1.6860 -1.7165 -0.8673 + 96GLY CA 1151 7.757 6.188 4.985 0.1805 0.6721 -0.2225 + 96GLY HA1 1152 7.650 6.188 4.992 0.1715 -1.2489 0.1061 + 96GLY HA2 1153 7.803 6.273 5.034 4.1082 -0.0915 -2.1034 + 96GLY C 1154 7.799 6.070 5.064 0.0498 0.0643 -0.4266 + 96GLY O 1155 7.714 6.002 5.111 0.2644 0.9175 -0.0274 + 97HSD N 1156 7.932 6.048 5.082 -0.4233 -0.4442 0.0464 + 97HSD HN 1157 7.998 6.117 5.053 -0.9753 0.3245 0.5713 + 97HSD CA 1158 7.978 5.921 5.141 0.9391 1.2421 0.4026 + 97HSD HA 1159 7.929 5.829 5.113 1.7799 0.1213 2.3824 + 97HSD CB 1160 8.133 5.900 5.119 0.4220 0.2966 -0.1152 + 97HSD HB1 1161 8.170 5.810 5.172 -2.0142 -0.7796 -0.1159 + 97HSD HB2 1162 8.185 5.983 5.172 0.1434 -0.6081 1.6317 + 97HSD ND1 1163 8.079 5.870 4.873 -0.5168 -0.3310 -0.1422 + 97HSD HD1 1164 7.981 5.887 4.879 -0.2223 1.2335 0.5671 + 97HSD CG 1165 8.169 5.869 4.975 0.0585 0.5482 -0.5941 + 97HSD CE1 1166 8.148 5.840 4.763 0.3913 0.2648 -0.0998 + 97HSD HE1 1167 8.097 5.831 4.668 1.7682 -1.6213 -0.7266 + 97HSD NE2 1168 8.273 5.826 4.783 0.4808 0.1635 -0.5364 + 97HSD CD2 1169 8.288 5.844 4.916 -0.1379 0.2191 -0.1385 + 97HSD HD2 1170 8.389 5.835 4.955 0.2552 -1.3631 -1.4008 + 97HSD C 1171 7.963 5.935 5.291 0.1782 -0.2773 0.5548 + 97HSD O 1172 7.934 5.838 5.360 -0.0912 -0.6122 0.7964 + 98ILE N 1173 8.003 6.053 5.343 -0.0559 0.0945 -0.1705 + 98ILE HN 1174 8.055 6.109 5.279 0.4234 -0.4613 -0.2752 + 98ILE CA 1175 7.997 6.095 5.484 0.0003 0.2442 0.0651 + 98ILE HA 1176 8.033 6.197 5.485 1.0341 -0.1042 -0.2578 + 98ILE CB 1177 7.857 6.087 5.553 0.5376 -0.1506 0.7350 + 98ILE HB 1178 7.838 5.990 5.603 -0.3388 0.4716 1.6420 + 98ILE CG2 1179 7.853 6.201 5.654 -0.0037 0.3747 0.2587 + 98ILE HG21 1180 7.753 6.194 5.701 0.7949 -0.7092 1.8635 + 98ILE HG22 1181 7.872 6.301 5.608 -0.2554 -0.1882 -1.1133 + 98ILE HG23 1182 7.931 6.195 5.733 0.6107 0.0518 -0.3635 + 98ILE CG1 1183 7.733 6.102 5.457 -1.0138 0.8429 -0.2327 + 98ILE HG11 1184 7.645 6.085 5.523 0.8773 -1.8146 1.8517 + 98ILE HG12 1185 7.729 6.016 5.386 1.8352 1.2330 -1.0042 + 98ILE CD 1186 7.718 6.225 5.372 0.5024 0.1829 -0.1742 + 98ILE HD1 1187 7.782 6.219 5.282 -0.7746 1.6944 -1.2480 + 98ILE HD2 1188 7.740 6.316 5.432 0.2804 -0.9854 1.7471 + 98ILE HD3 1189 7.615 6.229 5.330 0.2032 1.7195 0.6299 + 98ILE C 1190 8.095 6.022 5.577 0.1047 -0.7199 -0.3925 + 98ILE O 1191 8.137 6.078 5.679 -0.1574 -0.0780 -0.1344 + 99ASN N 1192 8.145 5.901 5.549 0.6232 -0.3693 -0.5000 + 99ASN HN 1193 8.123 5.858 5.462 1.8171 1.2069 -1.6234 + 99ASN CA 1194 8.221 5.825 5.642 0.2614 0.1759 0.1818 + 99ASN HA 1195 8.240 5.884 5.730 -0.3489 1.2238 -0.3700 + 99ASN CB 1196 8.117 5.708 5.682 -0.9935 -0.3064 0.6190 + 99ASN HB1 1197 8.059 5.677 5.593 -1.2609 0.6876 0.4296 + 99ASN HB2 1198 8.049 5.774 5.740 -2.3053 0.0587 -1.2393 + 99ASN CG 1199 8.160 5.599 5.776 0.4400 0.2816 0.5384 + 99ASN OD1 1200 8.278 5.596 5.816 0.1975 -0.3452 -0.3556 + 99ASN ND2 1201 8.072 5.508 5.813 0.2598 -0.4847 -0.3453 + 99ASN HD21 1202 8.096 5.469 5.901 -0.1576 -0.2825 -0.1392 + 99ASN HD22 1203 7.982 5.496 5.770 -0.5894 -0.9083 1.4470 + 99ASN C 1204 8.350 5.765 5.585 0.0962 0.6509 -0.3629 + 99ASN O 1205 8.349 5.712 5.474 -0.4951 -0.0868 0.0833 + 100PRO N 1206 8.459 5.759 5.664 0.6240 0.1917 0.0921 + 100PRO CD 1207 8.482 5.866 5.758 0.1227 1.1410 0.2569 + 100PRO HD1 1208 8.443 5.823 5.853 1.5011 -2.7642 -0.7476 + 100PRO HD2 1209 8.433 5.962 5.731 1.0275 1.6920 0.5146 + 100PRO CA 1210 8.583 5.692 5.619 -0.3996 -0.6358 0.1459 + 100PRO HA 1211 8.609 5.728 5.521 -1.3947 -2.3043 -0.7714 + 100PRO CB 1212 8.676 5.735 5.731 -0.1771 0.4865 -1.0843 + 100PRO HB1 1213 8.786 5.725 5.719 0.1058 -0.9746 1.8244 + 100PRO HB2 1214 8.656 5.667 5.817 1.1501 2.7201 1.1358 + 100PRO CG 1215 8.635 5.868 5.776 0.5353 -1.6709 -0.6078 + 100PRO HG1 1216 8.679 5.894 5.874 -1.2112 -2.9710 0.5969 + 100PRO HG2 1217 8.676 5.943 5.706 0.4277 0.3314 1.3909 + 100PRO C 1218 8.571 5.545 5.599 0.2130 0.3561 -0.7136 + 100PRO O 1219 8.629 5.497 5.500 -0.5422 -0.3478 0.6293 + 101ALA N 1220 8.491 5.470 5.675 0.7994 -0.5151 -0.1311 + 101ALA HN 1221 8.433 5.522 5.737 1.5614 0.4640 -0.2294 + 101ALA CA 1222 8.466 5.333 5.657 0.2147 0.5112 -0.6979 + 101ALA HA 1223 8.562 5.282 5.655 -0.7210 -1.4596 0.7806 + 101ALA CB 1224 8.374 5.284 5.772 -0.1392 0.2988 0.8083 + 101ALA HB1 1225 8.356 5.174 5.773 3.1241 -0.3117 0.8252 + 101ALA HB2 1226 8.271 5.327 5.766 -0.4744 -0.5945 -0.2790 + 101ALA HB3 1227 8.408 5.312 5.874 0.8044 -0.5212 0.7286 + 101ALA C 1228 8.401 5.306 5.519 0.4218 0.2190 -1.2396 + 101ALA O 1229 8.443 5.221 5.444 0.1299 -0.0427 0.0883 + 102VAL N 1230 8.299 5.393 5.476 -0.1483 0.1068 0.6372 + 102VAL HN 1231 8.265 5.463 5.539 -2.0054 2.5064 -2.7267 + 102VAL CA 1232 8.224 5.392 5.344 0.1492 0.0147 -0.9400 + 102VAL HA 1233 8.188 5.290 5.345 -1.2311 0.4722 -1.1879 + 102VAL CB 1234 8.110 5.487 5.356 -0.1229 0.0133 -0.3736 + 102VAL HB 1235 8.147 5.582 5.402 2.0576 1.5321 -4.7353 + 102VAL CG1 1236 8.044 5.504 5.215 -0.1192 -0.1845 0.1242 + 102VAL HG11 1237 7.950 5.563 5.227 -0.8907 -1.8448 3.4460 + 102VAL HG12 1238 8.021 5.406 5.168 -1.3001 0.0037 0.2754 + 102VAL HG13 1239 8.116 5.559 5.150 2.5054 -1.4623 1.7609 + 102VAL CG2 1240 8.007 5.440 5.462 -0.0476 0.0607 -0.4584 + 102VAL HG21 1241 7.931 5.520 5.465 0.0512 0.1733 -0.8886 + 102VAL HG22 1242 8.051 5.422 5.562 0.5438 0.7595 -0.5790 + 102VAL HG23 1243 7.956 5.346 5.433 -0.3764 0.0567 0.1168 + 102VAL C 1244 8.315 5.420 5.229 0.3021 0.6427 0.2436 + 102VAL O 1245 8.330 5.341 5.136 -0.3917 -0.0412 0.1878 + 103THR N 1246 8.396 5.531 5.240 0.4920 -0.8782 -0.3819 + 103THR HN 1247 8.375 5.591 5.317 0.3362 -1.3654 -0.0437 + 103THR CA 1248 8.494 5.582 5.139 0.2658 0.8194 -1.0689 + 103THR HA 1249 8.437 5.596 5.048 0.6165 -1.4455 -1.6980 + 103THR CB 1250 8.552 5.711 5.178 -0.2434 0.0412 -0.2810 + 103THR HB 1251 8.595 5.713 5.281 -0.2118 1.3756 -0.3022 + 103THR OG1 1252 8.450 5.808 5.189 -0.5402 -0.3698 -0.9665 + 103THR HG1 1253 8.436 5.809 5.284 0.8923 0.8229 -0.7431 + 103THR CG2 1254 8.660 5.755 5.075 0.5904 -0.1233 0.2291 + 103THR HG21 1255 8.671 5.864 5.094 -1.7264 0.1483 0.3952 + 103THR HG22 1256 8.605 5.745 4.979 -1.3652 0.0291 1.2631 + 103THR HG23 1257 8.755 5.701 5.090 1.4620 1.3179 0.0516 + 103THR C 1258 8.605 5.479 5.115 -0.2606 0.7830 -0.3584 + 103THR O 1259 8.642 5.451 5.001 0.1901 -0.1899 -0.3639 + 104PHE N 1260 8.654 5.407 5.228 0.9708 0.2129 -0.2017 + 104PHE HN 1261 8.639 5.442 5.321 -0.8747 1.4268 -0.9036 + 104PHE CA 1262 8.746 5.292 5.229 -0.1824 0.6254 0.4853 + 104PHE HA 1263 8.835 5.311 5.172 -0.5525 0.6850 -0.0780 + 104PHE CB 1264 8.797 5.249 5.366 0.5809 0.8520 0.0560 + 104PHE HB1 1265 8.708 5.219 5.425 1.0753 -0.5202 0.1442 + 104PHE HB2 1266 8.849 5.331 5.419 -0.8277 2.3534 -0.7901 + 104PHE CG 1267 8.890 5.129 5.377 -0.4207 0.1528 -0.2130 + 104PHE CD1 1268 9.019 5.137 5.317 0.9166 -0.8023 0.3401 + 104PHE HD1 1269 9.053 5.231 5.277 -0.1175 -1.0632 -1.2710 + 104PHE CE1 1270 9.095 5.020 5.303 0.6056 -0.7152 0.8372 + 104PHE HE1 1271 9.190 5.034 5.253 -0.0309 3.3738 0.4738 + 104PHE CZ 1272 9.039 4.898 5.352 -0.3549 0.6203 -0.0592 + 104PHE HZ 1273 9.094 4.806 5.347 -2.2331 -0.5038 -1.2006 + 104PHE CD2 1274 8.843 5.010 5.436 -0.2466 -0.2209 -0.0084 + 104PHE HD2 1275 8.743 4.996 5.474 0.1077 -1.7770 0.4084 + 104PHE CE2 1276 8.917 4.890 5.414 -0.0640 -0.7266 -0.9076 + 104PHE HE2 1277 8.875 4.797 5.450 1.3546 -0.7270 0.8962 + 104PHE C 1278 8.685 5.171 5.156 -1.0743 0.0203 0.4295 + 104PHE O 1279 8.740 5.107 5.067 -0.0263 0.5719 -0.5595 + 105GLY N 1280 8.559 5.136 5.187 0.0144 0.3172 0.0243 + 105GLY HN 1281 8.515 5.183 5.263 -0.0332 -0.4128 0.4592 + 105GLY CA 1282 8.499 5.008 5.126 0.3036 -0.4461 0.1698 + 105GLY HA1 1283 8.399 5.011 5.167 0.4089 0.7792 0.3694 + 105GLY HA2 1284 8.564 4.928 5.157 -0.3026 -0.3451 1.8256 + 105GLY C 1285 8.475 5.009 4.984 0.9923 0.0885 0.8718 + 105GLY O 1286 8.487 4.907 4.911 -0.6077 -0.5525 -0.0616 + 106LEU N 1287 8.428 5.121 4.937 -0.7166 -0.0832 0.6731 + 106LEU HN 1288 8.399 5.192 5.001 0.2039 -1.3762 2.6192 + 106LEU CA 1289 8.409 5.157 4.802 0.2965 -0.6115 0.0049 + 106LEU HA 1290 8.367 5.080 4.740 2.5507 -0.8835 -1.3010 + 106LEU CB 1291 8.317 5.290 4.785 0.2026 -0.2285 0.0925 + 106LEU HB1 1292 8.297 5.327 4.682 0.1988 -0.4370 0.0182 + 106LEU HB2 1293 8.347 5.378 4.846 0.3218 -0.1981 -0.0092 + 106LEU CG 1294 8.176 5.283 4.851 -0.3768 -0.5527 0.1695 + 106LEU HG 1295 8.185 5.242 4.954 -0.9849 0.5203 0.6717 + 106LEU CD1 1296 8.107 5.421 4.861 -0.2305 0.3255 0.7521 + 106LEU HD11 1297 8.149 5.499 4.928 -0.8418 1.7943 -0.5272 + 106LEU HD12 1298 8.005 5.409 4.903 -0.0689 1.9843 1.7095 + 106LEU HD13 1299 8.092 5.462 4.759 0.2704 -4.2117 -1.3978 + 106LEU CD2 1300 8.093 5.194 4.751 0.1881 -0.1308 0.5731 + 106LEU HD21 1301 8.097 5.233 4.648 0.8701 -2.2593 -0.2686 + 106LEU HD22 1302 7.986 5.193 4.784 0.5299 0.9223 1.7872 + 106LEU HD23 1303 8.139 5.093 4.740 -0.1287 -0.0850 -1.5530 + 106LEU C 1304 8.540 5.185 4.722 0.1733 0.1764 -0.3190 + 106LEU O 1305 8.546 5.161 4.599 -0.0368 0.3839 -0.6238 + 107LEU N 1306 8.650 5.226 4.792 -0.5364 -0.1156 0.4909 + 107LEU HN 1307 8.642 5.250 4.889 3.4943 1.0527 0.7095 + 107LEU CA 1308 8.785 5.226 4.745 0.3940 -0.0711 -0.3170 + 107LEU HA 1309 8.784 5.270 4.646 -1.2737 -1.5492 -1.0092 + 107LEU CB 1310 8.882 5.301 4.841 0.8114 -0.1310 0.0681 + 107LEU HB1 1311 8.881 5.262 4.946 -0.6384 0.9920 0.5065 + 107LEU HB2 1312 8.859 5.410 4.839 -0.4542 -0.3196 1.8971 + 107LEU CG 1313 9.030 5.292 4.804 0.1653 0.1412 0.1992 + 107LEU HG 1314 9.058 5.185 4.797 -1.4287 -0.4581 1.8525 + 107LEU CD1 1315 9.064 5.353 4.674 0.3942 -0.3340 1.0218 + 107LEU HD11 1316 9.028 5.458 4.669 1.9546 0.2077 0.6241 + 107LEU HD12 1317 9.023 5.300 4.585 3.4796 -2.0610 0.5003 + 107LEU HD13 1318 9.174 5.354 4.660 0.4920 -1.7558 1.5755 + 107LEU CD2 1319 9.114 5.348 4.918 -0.1438 0.2108 -0.3308 + 107LEU HD21 1320 9.108 5.292 5.013 -0.7798 -0.9968 -1.0641 + 107LEU HD22 1321 9.075 5.449 4.943 -0.4191 0.2646 -0.9622 + 107LEU HD23 1322 9.222 5.353 4.892 -0.0293 0.5131 0.2014 + 107LEU C 1323 8.827 5.083 4.711 0.9743 -0.5691 0.2584 + 107LEU O 1324 8.873 5.061 4.600 0.2878 -0.2721 0.0308 + 108LEU N 1325 8.806 4.984 4.802 -0.0396 0.0771 -0.1444 + 108LEU HN 1326 8.770 4.995 4.894 1.5879 -0.3091 0.5627 + 108LEU CA 1327 8.843 4.838 4.771 0.3714 -0.2067 0.7356 + 108LEU HA 1328 8.948 4.823 4.750 -0.4645 -3.1531 -2.1291 + 108LEU CB 1329 8.805 4.755 4.899 0.2964 0.1680 -0.1082 + 108LEU HB1 1330 8.828 4.650 4.870 1.4993 0.4529 -0.2229 + 108LEU HB2 1331 8.700 4.763 4.935 1.0170 0.3759 2.0442 + 108LEU CG 1332 8.905 4.784 5.017 0.3747 0.7086 0.6541 + 108LEU HG 1333 8.898 4.889 5.054 -0.1819 0.3354 1.6343 + 108LEU CD1 1334 8.866 4.682 5.125 -0.8651 0.4689 -0.1600 + 108LEU HD11 1335 8.796 4.604 5.087 -1.4563 0.6606 0.4974 + 108LEU HD12 1336 8.814 4.742 5.202 0.5823 0.1956 1.0839 + 108LEU HD13 1337 8.956 4.624 5.156 -1.5782 -0.2909 0.5281 + 108LEU CD2 1338 9.051 4.765 4.978 -0.6069 -0.8996 -0.4362 + 108LEU HD21 1339 9.068 4.660 4.945 2.6486 -1.1036 1.5157 + 108LEU HD22 1340 9.121 4.775 5.063 0.3683 -0.7200 -1.2415 + 108LEU HD23 1341 9.086 4.843 4.908 0.9915 -0.0154 1.2635 + 108LEU C 1342 8.774 4.779 4.641 0.0995 -0.9261 -0.4857 + 108LEU O 1343 8.827 4.706 4.560 0.0317 0.3736 0.1287 + 109ALA N 1344 8.645 4.815 4.624 -0.0910 0.4234 -0.4144 + 109ALA HN 1345 8.608 4.893 4.674 -0.8377 0.1773 -0.5676 + 109ALA CA 1346 8.564 4.770 4.506 -0.3781 0.4746 -1.1988 + 109ALA HA 1347 8.595 4.669 4.487 0.7943 0.7395 -0.8202 + 109ALA CB 1348 8.423 4.770 4.545 0.4898 0.6167 -0.0869 + 109ALA HB1 1349 8.358 4.719 4.471 -0.2544 2.7266 -0.9443 + 109ALA HB2 1350 8.379 4.870 4.564 0.0680 0.6735 -1.3173 + 109ALA HB3 1351 8.402 4.698 4.627 4.1029 -0.6510 -0.1047 + 109ALA C 1352 8.586 4.850 4.381 0.2145 -0.0824 -1.0360 + 109ALA O 1353 8.503 4.853 4.291 -0.3189 -0.2705 0.2052 + 110ARG N 1354 8.693 4.937 4.380 0.0909 -0.1503 0.0976 + 110ARG HN 1355 8.744 4.956 4.464 -0.3070 -1.7447 0.7404 + 110ARG CA 1356 8.726 5.016 4.257 -0.2601 0.2925 -0.1802 + 110ARG HA 1357 8.808 5.077 4.290 0.0436 0.0276 -0.4403 + 110ARG CB 1358 8.779 4.931 4.145 -0.5668 0.2814 -0.1360 + 110ARG HB1 1359 8.794 4.994 4.055 -0.5958 -1.9664 -1.8122 + 110ARG HB2 1360 8.695 4.862 4.120 -0.7438 0.9618 -1.4921 + 110ARG CG 1361 8.908 4.850 4.186 0.1439 0.2158 -0.3727 + 110ARG HG1 1362 8.890 4.795 4.281 -1.7390 -0.0884 -0.8704 + 110ARG HG2 1363 8.982 4.929 4.211 -1.0450 1.0185 0.7701 + 110ARG CD 1364 8.944 4.758 4.073 0.0258 -0.1182 0.1874 + 110ARG HD1 1365 8.938 4.806 3.974 2.9058 2.3245 1.0425 + 110ARG HD2 1366 8.879 4.668 4.067 1.0149 -0.8874 0.5803 + 110ARG NE 1367 9.084 4.710 4.096 -0.9242 -0.1299 -0.5661 + 110ARG HE 1368 9.124 4.731 4.185 0.2116 0.1190 -1.1255 + 110ARG CZ 1369 9.140 4.602 4.046 0.4137 0.4762 -0.1570 + 110ARG NH1 1370 9.247 4.547 4.093 0.6258 0.2332 -0.0683 + 110ARG HH11 1371 9.278 4.590 4.179 -0.4856 -1.5731 1.3137 + 110ARG HH12 1372 9.266 4.452 4.067 0.0513 -0.3206 1.3824 + 110ARG NH2 1373 9.106 4.562 3.922 0.5547 -0.5860 -0.0427 + 110ARG HH21 1374 9.038 4.613 3.871 3.4229 2.5364 -1.1136 + 110ARG HH22 1375 9.156 4.482 3.889 1.1024 -0.2196 -0.1073 + 110ARG C 1376 8.615 5.112 4.214 -0.0322 0.0963 0.7843 + 110ARG O 1377 8.592 5.144 4.096 -0.0019 0.1399 -0.0040 + 111LYS N 1378 8.538 5.167 4.309 -0.2501 -0.2340 0.2591 + 111LYS HN 1379 8.568 5.147 4.402 0.4062 -0.1771 0.0671 + 111LYS CA 1380 8.436 5.272 4.279 -0.1976 -0.2562 0.4139 + 111LYS HA 1381 8.404 5.277 4.176 0.9314 1.5527 0.1108 + 111LYS CB 1382 8.302 5.245 4.356 -0.4524 -0.6960 -0.3897 + 111LYS HB1 1383 8.216 5.306 4.322 0.1171 1.4568 1.7507 + 111LYS HB2 1384 8.310 5.279 4.461 1.5470 0.8628 -0.9797 + 111LYS CG 1385 8.258 5.099 4.356 0.6985 -0.0308 -0.0810 + 111LYS HG1 1386 8.168 5.090 4.420 1.6747 -0.5567 1.2620 + 111LYS HG2 1387 8.334 5.034 4.404 0.9267 -1.0347 -1.7122 + 111LYS CD 1388 8.223 5.042 4.225 0.1227 -0.3870 0.1680 + 111LYS HD1 1389 8.207 4.933 4.235 3.0289 -1.0572 -1.3165 + 111LYS HD2 1390 8.308 5.052 4.154 0.4530 1.0808 0.7247 + 111LYS CE 1391 8.103 5.119 4.165 0.3782 0.6483 -0.8866 + 111LYS HE1 1392 8.138 5.222 4.143 0.1748 1.2143 1.2263 + 111LYS HE2 1393 8.017 5.127 4.234 0.3042 -0.0044 -0.8915 + 111LYS NZ 1394 8.050 5.057 4.044 0.0795 0.6673 -0.0395 + 111LYS HZ1 1395 8.033 4.955 4.050 -1.6754 0.8392 -1.4045 + 111LYS HZ2 1396 8.117 5.070 3.965 1.7415 -0.2009 1.1523 + 111LYS HZ3 1397 7.960 5.103 4.021 -0.9134 -1.3747 -0.4139 + 111LYS C 1398 8.475 5.416 4.315 0.1528 -0.2807 -0.2664 + 111LYS O 1399 8.417 5.512 4.265 0.1272 0.3317 0.4714 + 112VAL N 1400 8.583 5.434 4.389 -0.1800 -0.3848 0.0480 + 112VAL HN 1401 8.637 5.360 4.430 -0.6063 -1.5370 -1.3832 + 112VAL CA 1402 8.640 5.563 4.432 0.1922 0.0573 0.4880 + 112VAL HA 1403 8.592 5.640 4.372 -2.2177 -0.1887 1.9611 + 112VAL CB 1404 8.616 5.590 4.586 0.5374 -0.1439 -0.3166 + 112VAL HB 1405 8.654 5.505 4.647 0.3159 -0.8347 -1.1257 + 112VAL CG1 1406 8.693 5.712 4.641 -0.8901 -0.3968 1.0100 + 112VAL HG11 1407 8.804 5.706 4.641 -0.7540 1.2165 -0.6897 + 112VAL HG12 1408 8.658 5.738 4.743 0.8279 -0.0414 1.5468 + 112VAL HG13 1409 8.673 5.800 4.576 -0.0374 0.4520 1.8539 + 112VAL CG2 1410 8.466 5.617 4.617 -0.3393 0.1650 0.3101 + 112VAL HG21 1411 8.424 5.515 4.602 3.9967 -1.7346 -0.2592 + 112VAL HG22 1412 8.424 5.688 4.542 0.0024 -0.5372 -0.5752 + 112VAL HG23 1413 8.443 5.654 4.719 -1.4688 1.6431 -0.4325 + 112VAL C 1414 8.788 5.543 4.409 -0.1020 0.0990 -0.2813 + 112VAL O 1415 8.837 5.434 4.442 0.6549 0.2053 0.0211 + 113SER N 1416 8.871 5.637 4.349 0.6434 -0.6223 -0.0619 + 113SER HN 1417 8.838 5.725 4.317 -1.3691 -0.1800 2.8804 + 113SER CA 1418 9.011 5.613 4.336 0.6775 0.5374 -0.3730 + 113SER HA 1419 9.021 5.513 4.296 0.0348 -1.2054 3.3303 + 113SER CB 1420 9.078 5.706 4.237 -0.8520 0.2260 -0.1927 + 113SER HB1 1421 9.011 5.709 4.148 1.2887 -0.6519 -1.9177 + 113SER HB2 1422 9.169 5.651 4.206 -0.1045 0.7861 0.9243 + 113SER OG 1423 9.103 5.834 4.283 -0.2949 -0.6963 -0.5109 + 113SER HG1 1424 9.079 5.896 4.213 -1.3984 -1.1090 -0.5171 + 113SER C 1425 9.087 5.624 4.466 0.3833 -0.8245 -0.3808 + 113SER O 1426 9.033 5.689 4.561 -0.3851 0.1477 0.2778 + 114LEU N 1427 9.209 5.573 4.472 -0.6993 -0.9093 -0.5566 + 114LEU HN 1428 9.251 5.529 4.392 2.2417 2.5330 -1.1440 + 114LEU CA 1429 9.294 5.587 4.590 0.6411 -0.0613 0.2881 + 114LEU HA 1430 9.238 5.554 4.677 0.6174 3.0062 1.5454 + 114LEU CB 1431 9.430 5.510 4.573 -0.0423 0.0676 -0.2658 + 114LEU HB1 1432 9.483 5.539 4.480 0.3536 -0.0413 -0.0773 + 114LEU HB2 1433 9.400 5.404 4.556 -2.7507 0.7345 -0.1822 + 114LEU CG 1434 9.540 5.515 4.684 -0.2821 -0.0230 -0.1343 + 114LEU HG 1435 9.584 5.617 4.676 0.0575 -0.1846 -0.3408 + 114LEU CD1 1436 9.505 5.509 4.829 0.1460 -1.4738 0.9236 + 114LEU HD11 1437 9.603 5.488 4.876 0.8968 -2.9563 -1.1605 + 114LEU HD12 1438 9.435 5.430 4.864 -1.5184 0.4771 2.2575 + 114LEU HD13 1439 9.470 5.606 4.871 1.2524 -0.5849 -0.1448 + 114LEU CD2 1440 9.646 5.401 4.659 -0.4053 -0.0816 1.1023 + 114LEU HD21 1441 9.692 5.424 4.560 -0.8352 -0.5113 0.8005 + 114LEU HD22 1442 9.595 5.303 4.646 1.8717 -1.2794 0.7426 + 114LEU HD23 1443 9.721 5.403 4.740 3.0839 2.0557 -1.8374 + 114LEU C 1444 9.329 5.732 4.622 -0.2140 -0.0189 -0.0210 + 114LEU O 1445 9.340 5.772 4.739 -0.1419 0.5374 0.3874 + 115ILE N 1446 9.360 5.815 4.522 0.2993 -0.0017 -0.2562 + 115ILE HN 1447 9.359 5.796 4.424 0.9633 1.2595 -0.5269 + 115ILE CA 1448 9.393 5.949 4.545 -0.0698 -0.1443 -0.0545 + 115ILE HA 1449 9.475 5.959 4.615 -0.1069 -2.9587 0.5052 + 115ILE CB 1450 9.447 6.018 4.416 -0.0943 -0.2376 -0.5531 + 115ILE HB 1451 9.373 6.009 4.333 -0.3814 2.8532 -0.7550 + 115ILE CG2 1452 9.472 6.172 4.432 -0.2422 -0.4498 0.1641 + 115ILE HG21 1453 9.374 6.225 4.442 0.1916 0.1178 1.8151 + 115ILE HG22 1454 9.530 6.207 4.344 -0.5812 -1.9479 -0.6804 + 115ILE HG23 1455 9.529 6.201 4.523 1.5623 2.9890 -1.8516 + 115ILE CG1 1456 9.584 5.950 4.373 -0.6421 0.0910 0.0426 + 115ILE HG11 1457 9.569 5.889 4.282 -0.3734 0.3309 -0.1644 + 115ILE HG12 1458 9.600 5.882 4.459 -2.6457 -0.6608 -0.1167 + 115ILE CD 1459 9.709 6.039 4.355 -0.1261 0.1209 -0.9055 + 115ILE HD1 1460 9.689 6.106 4.269 -2.0189 0.1731 -0.4460 + 115ILE HD2 1461 9.792 5.971 4.325 -0.3887 -0.3887 -0.4977 + 115ILE HD3 1462 9.737 6.105 4.440 -2.0864 -1.0854 0.7847 + 115ILE C 1463 9.271 6.030 4.600 0.1336 0.0769 -0.5274 + 115ILE O 1464 9.280 6.118 4.688 0.1142 -0.0668 -0.0069 + 116ARG N 1465 9.151 6.009 4.535 -0.4863 0.0331 0.3033 + 116ARG HN 1466 9.141 5.944 4.460 -2.3725 2.2115 -1.4550 + 116ARG CA 1467 9.020 6.075 4.575 0.1053 -0.3722 -0.2540 + 116ARG HA 1468 9.032 6.182 4.569 0.2259 -0.1749 2.3580 + 116ARG CB 1469 8.903 6.038 4.487 0.0467 0.3370 0.2453 + 116ARG HB1 1470 8.888 5.928 4.492 1.5837 0.0862 -0.3238 + 116ARG HB2 1471 8.924 6.059 4.380 -0.9766 -0.0105 -0.0349 + 116ARG CG 1472 8.768 6.108 4.538 -0.0730 0.2832 0.1507 + 116ARG HG1 1473 8.787 6.211 4.575 -1.2168 0.9322 -0.9950 + 116ARG HG2 1474 8.739 6.034 4.616 1.9932 -4.0237 -2.7131 + 116ARG CD 1475 8.647 6.098 4.445 0.6109 0.3186 0.7638 + 116ARG HD1 1476 8.553 6.128 4.496 1.3515 -1.8509 3.6965 + 116ARG HD2 1477 8.637 5.992 4.413 1.8041 0.1523 0.8758 + 116ARG NE 1478 8.691 6.175 4.328 0.4629 -0.6529 0.7238 + 116ARG HE 1479 8.777 6.154 4.281 0.0494 1.3208 -1.1068 + 116ARG CZ 1480 8.624 6.276 4.276 0.1604 -0.2827 0.3608 + 116ARG NH1 1481 8.510 6.326 4.312 -0.0625 -0.4732 -0.3703 + 116ARG HH11 1482 8.485 6.279 4.396 -0.2571 -1.7792 -1.1355 + 116ARG HH12 1483 8.458 6.383 4.248 2.3030 0.4300 -1.6539 + 116ARG NH2 1484 8.678 6.324 4.171 -0.1667 0.2857 -0.4783 + 116ARG HH21 1485 8.760 6.283 4.131 0.4951 0.2567 0.8561 + 116ARG HH22 1486 8.634 6.403 4.128 -1.9789 -0.7187 -0.5536 + 116ARG C 1487 8.982 6.040 4.717 -0.1961 0.9826 -0.1463 + 116ARG O 1488 8.953 6.118 4.803 0.4974 -0.3954 0.3625 + 117ALA N 1489 9.006 5.915 4.763 1.4603 0.3179 0.6019 + 117ALA HN 1490 9.041 5.849 4.697 0.4049 1.5707 -1.3138 + 117ALA CA 1491 8.971 5.863 4.897 -0.1776 -0.5114 0.2166 + 117ALA HA 1492 8.869 5.887 4.926 -0.6981 -2.1711 -0.1544 + 117ALA CB 1493 8.984 5.711 4.891 0.5603 -0.0038 -0.3112 + 117ALA HB1 1494 8.907 5.653 4.836 -0.7747 0.0528 1.3802 + 117ALA HB2 1495 8.970 5.670 4.994 -0.9877 -0.3755 -0.6418 + 117ALA HB3 1496 9.087 5.678 4.866 0.0815 -0.7551 -1.3752 + 117ALA C 1497 9.056 5.917 5.006 0.0258 -0.6700 0.1552 + 117ALA O 1498 8.998 5.951 5.104 -0.3014 0.6136 0.5289 + 118VAL N 1499 9.191 5.937 4.990 0.5838 0.3752 0.0634 + 118VAL HN 1500 9.227 5.902 4.904 2.1056 4.0309 -0.9803 + 118VAL CA 1501 9.281 5.997 5.080 -0.0674 -0.0631 0.0192 + 118VAL HA 1502 9.262 5.945 5.173 -1.9999 0.1088 -0.2367 + 118VAL CB 1503 9.431 5.986 5.041 -0.5583 -0.4531 0.3758 + 118VAL HB 1504 9.445 6.018 4.935 2.1003 -1.9295 0.2173 + 118VAL CG1 1505 9.518 6.065 5.146 0.0567 0.8958 0.0197 + 118VAL HG11 1506 9.620 6.025 5.126 -0.3017 0.1770 -0.3884 + 118VAL HG12 1507 9.488 6.043 5.251 -2.8069 0.7377 -0.7502 + 118VAL HG13 1508 9.521 6.173 5.121 0.0797 0.5467 -1.5548 + 118VAL CG2 1509 9.462 5.834 5.045 -0.0354 -0.2759 -0.2012 + 118VAL HG21 1510 9.477 5.805 5.152 -0.1672 -1.4244 -0.4798 + 118VAL HG22 1511 9.558 5.828 4.990 0.4188 -0.1109 0.5572 + 118VAL HG23 1512 9.389 5.767 4.995 -0.7028 0.0907 0.2627 + 118VAL C 1513 9.240 6.133 5.104 0.0998 0.0106 0.3077 + 118VAL O 1514 9.229 6.187 5.213 0.3192 0.2052 -0.2581 + 119GLY N 1515 9.194 6.201 4.993 0.0147 -0.4102 -0.3378 + 119GLY HN 1516 9.193 6.158 4.902 0.9192 1.9427 -1.5509 + 119GLY CA 1517 9.141 6.339 5.001 1.1419 -0.5983 0.8048 + 119GLY HA1 1518 9.114 6.370 4.901 -2.2020 -0.5335 1.5940 + 119GLY HA2 1519 9.213 6.399 5.054 1.7322 -0.0430 -0.5766 + 119GLY C 1520 9.008 6.351 5.069 -0.1828 0.2335 -1.0655 + 119GLY O 1521 8.992 6.437 5.157 0.3355 0.2937 -0.6353 + 120TYR N 1522 8.903 6.265 5.037 0.2389 -0.1472 0.0387 + 120TYR HN 1523 8.909 6.196 4.965 2.9996 -0.0246 0.0466 + 120TYR CA 1524 8.778 6.257 5.114 0.3699 -0.5161 0.7360 + 120TYR HA 1525 8.728 6.353 5.111 0.7579 -0.3415 -0.8983 + 120TYR CB 1526 8.683 6.148 5.045 0.1793 0.0574 -0.3991 + 120TYR HB1 1527 8.619 6.092 5.117 -0.0976 2.5740 1.4721 + 120TYR HB2 1528 8.757 6.080 4.998 -1.3795 -0.4792 -2.2226 + 120TYR CG 1529 8.599 6.187 4.927 -0.3734 0.2023 0.4075 + 120TYR CD1 1530 8.650 6.256 4.811 0.2000 0.1322 -0.1737 + 120TYR HD1 1531 8.755 6.282 4.809 -0.0325 1.1787 -2.8624 + 120TYR CE1 1532 8.563 6.298 4.706 0.2214 0.2996 -0.4543 + 120TYR HE1 1533 8.604 6.343 4.617 -2.3017 2.3465 -0.6981 + 120TYR CZ 1534 8.436 6.250 4.713 0.1140 -0.6035 0.9800 + 120TYR OH 1535 8.361 6.269 4.595 -0.2507 -0.2423 0.1183 + 120TYR HH 1536 8.271 6.243 4.616 -0.0605 -0.1516 1.0851 + 120TYR CD2 1537 8.462 6.150 4.929 0.3825 0.5556 0.1429 + 120TYR HD2 1538 8.420 6.108 5.020 -0.3813 -1.8430 -1.2256 + 120TYR CE2 1539 8.382 6.179 4.814 -0.4368 -0.2817 0.3228 + 120TYR HE2 1540 8.278 6.151 4.818 -1.4540 3.1225 0.9766 + 120TYR C 1541 8.797 6.225 5.264 -0.0914 -0.3632 0.3635 + 120TYR O 1542 8.735 6.284 5.351 -0.0987 -0.7480 0.0744 + 121MET N 1543 8.886 6.127 5.295 0.2501 -0.3971 -0.4130 + 121MET HN 1544 8.929 6.068 5.227 1.4469 -1.3491 1.1228 + 121MET CA 1545 8.901 6.096 5.440 0.4368 0.2114 0.0478 + 121MET HA 1546 8.799 6.087 5.475 0.9737 1.7668 2.1765 + 121MET CB 1547 8.971 5.957 5.465 0.1431 0.1126 0.2097 + 121MET HB1 1548 8.985 5.935 5.573 -0.6375 -1.3505 0.0416 + 121MET HB2 1549 9.063 5.953 5.403 -0.1006 0.9297 -0.2281 + 121MET CG 1550 8.873 5.849 5.425 0.1142 -0.0294 0.2957 + 121MET HG1 1551 8.844 5.849 5.318 0.0830 -2.1123 0.2646 + 121MET HG2 1552 8.778 5.859 5.482 0.8876 0.4181 1.5503 + 121MET SD 1553 8.929 5.670 5.474 -0.1181 0.2064 -0.2118 + 121MET CE 1554 8.997 5.613 5.323 0.9476 -0.2795 0.0543 + 121MET HE1 1555 8.903 5.581 5.272 -0.1560 2.1717 0.3771 + 121MET HE2 1556 9.057 5.520 5.323 3.3962 1.0280 -3.9185 + 121MET HE3 1557 9.045 5.700 5.272 0.3788 1.1044 1.7663 + 121MET C 1558 8.958 6.213 5.529 0.3148 0.4356 0.1523 + 121MET O 1559 8.909 6.251 5.634 0.0222 -0.6278 0.0662 + 122VAL N 1560 9.062 6.287 5.475 0.4615 -0.0463 -0.2055 + 122VAL HN 1561 9.099 6.268 5.385 -1.1097 -2.7843 -0.3918 + 122VAL CA 1562 9.115 6.400 5.551 0.2633 0.3594 -0.2651 + 122VAL HA 1563 9.146 6.349 5.641 1.4026 -1.4233 -1.5981 + 122VAL CB 1564 9.236 6.460 5.471 0.4058 0.5060 -0.0163 + 122VAL HB 1565 9.217 6.460 5.362 -1.0927 0.1587 0.2197 + 122VAL CG1 1566 9.294 6.594 5.518 0.6042 0.3490 0.1010 + 122VAL HG11 1567 9.225 6.674 5.483 -1.1146 -2.2421 -3.0051 + 122VAL HG12 1568 9.397 6.615 5.483 -0.2616 4.5304 -0.5536 + 122VAL HG13 1569 9.299 6.592 5.629 0.4418 -1.6528 0.1152 + 122VAL CG2 1570 9.353 6.355 5.477 -0.2611 -0.3142 -0.6581 + 122VAL HG21 1571 9.322 6.257 5.435 0.4949 0.1875 -2.4752 + 122VAL HG22 1572 9.379 6.343 5.584 -1.8209 0.9796 -0.0751 + 122VAL HG23 1573 9.446 6.391 5.429 0.6351 0.5237 1.5816 + 122VAL C 1574 9.008 6.510 5.561 -0.4332 0.0910 0.3215 + 122VAL O 1575 8.977 6.553 5.669 -0.0769 -0.2754 0.1156 + 123ALA N 1576 8.941 6.538 5.446 0.7096 -0.1434 0.5690 + 123ALA HN 1577 8.966 6.495 5.360 -0.7572 0.4893 -0.2218 + 123ALA CA 1578 8.823 6.625 5.439 -0.2076 0.1417 -0.0625 + 123ALA HA 1579 8.842 6.731 5.451 -4.4345 1.1723 -0.8940 + 123ALA CB 1580 8.755 6.618 5.300 0.5360 -0.2808 -0.7562 + 123ALA HB1 1581 8.668 6.686 5.287 2.5483 2.1431 -2.6274 + 123ALA HB2 1582 8.741 6.513 5.268 -2.3190 -0.3306 0.3788 + 123ALA HB3 1583 8.827 6.659 5.225 2.3195 -0.6401 0.6872 + 123ALA C 1584 8.716 6.594 5.548 0.0235 -0.2872 0.1187 + 123ALA O 1585 8.655 6.681 5.609 -0.4616 0.0260 0.2421 + 124GLN N 1586 8.684 6.462 5.561 -0.1728 -0.2091 -0.7173 + 124GLN HN 1587 8.724 6.394 5.500 -1.9443 -0.5289 -1.5836 + 124GLN CA 1588 8.590 6.423 5.661 0.1609 0.6533 0.3676 + 124GLN HA 1589 8.511 6.496 5.651 0.5890 1.0075 -0.5621 + 124GLN CB 1590 8.532 6.282 5.627 0.6152 -0.2653 -0.5679 + 124GLN HB1 1591 8.459 6.246 5.702 1.4085 2.5619 1.7456 + 124GLN HB2 1592 8.614 6.207 5.636 0.4253 -0.2725 1.8004 + 124GLN CG 1593 8.443 6.268 5.499 -0.8911 -0.1635 -0.1800 + 124GLN HG1 1594 8.483 6.333 5.419 0.7656 0.0240 0.7606 + 124GLN HG2 1595 8.343 6.310 5.525 -0.2533 0.4784 1.3636 + 124GLN CD 1596 8.434 6.126 5.438 0.4766 -0.3998 0.0280 + 124GLN OE1 1597 8.508 6.035 5.478 -0.1079 -0.6502 -0.1045 + 124GLN NE2 1598 8.350 6.116 5.338 0.0856 0.4838 0.4940 + 124GLN HE21 1599 8.279 6.181 5.311 0.6708 0.6170 -0.8132 + 124GLN HE22 1600 8.372 6.042 5.276 -1.6281 0.4231 -0.0952 + 124GLN C 1601 8.632 6.442 5.806 -0.0383 -0.0302 -0.1427 + 124GLN O 1602 8.546 6.479 5.885 -0.7056 0.2309 -0.0094 + 125CYS N 1603 8.757 6.410 5.843 -0.2532 -0.2104 -0.5064 + 125CYS HN 1604 8.822 6.379 5.774 0.6022 2.2650 -0.9033 + 125CYS CA 1605 8.797 6.434 5.979 0.0060 0.2244 -0.6085 + 125CYS HA 1606 8.734 6.376 6.046 -2.0248 3.5924 0.6295 + 125CYS CB 1607 8.945 6.380 6.006 -0.1803 0.9443 0.4048 + 125CYS HB1 1608 8.956 6.392 6.116 0.0310 -1.9809 0.7855 + 125CYS HB2 1609 9.025 6.438 5.955 1.4052 -1.0449 0.4705 + 125CYS SG 1610 8.959 6.210 5.962 -0.2685 -0.3747 0.5463 + 125CYS HG1 1611 8.965 6.212 5.830 -0.6156 -1.0663 0.5143 + 125CYS C 1612 8.783 6.578 6.023 -0.4185 0.0961 -0.2949 + 125CYS O 1613 8.732 6.608 6.129 -0.4458 0.4111 -0.7824 + 126LEU N 1614 8.835 6.673 5.936 -0.4106 0.0092 -0.4180 + 126LEU HN 1615 8.893 6.661 5.856 2.7833 -1.4442 1.8674 + 126LEU CA 1616 8.821 6.814 5.960 0.1115 0.1981 0.2978 + 126LEU HA 1617 8.876 6.833 6.051 1.2711 1.4081 -0.6214 + 126LEU CB 1618 8.892 6.887 5.845 -0.0113 -0.2173 0.0301 + 126LEU HB1 1619 8.887 6.992 5.881 1.8191 0.2805 -1.0373 + 126LEU HB2 1620 8.836 6.882 5.749 0.7884 -2.1899 -0.3844 + 126LEU CG 1621 9.041 6.843 5.833 -0.6732 -0.4022 -0.2291 + 126LEU HG 1622 9.046 6.732 5.831 0.0261 -0.3794 0.2511 + 126LEU CD1 1623 9.105 6.897 5.706 0.3795 1.0016 0.2868 + 126LEU HD11 1624 9.071 6.836 5.619 -2.3239 1.6898 0.7613 + 126LEU HD12 1625 9.214 6.880 5.719 0.4928 -0.5682 -2.0189 + 126LEU HD13 1626 9.086 7.004 5.683 -0.5360 0.3455 -2.4575 + 126LEU CD2 1627 9.123 6.878 5.954 -0.3045 -0.1171 0.2034 + 126LEU HD21 1628 9.096 6.980 5.988 -1.2342 -0.7276 1.3514 + 126LEU HD22 1629 9.231 6.877 5.925 0.2101 1.2329 1.9299 + 126LEU HD23 1630 9.107 6.805 6.036 1.5435 0.4624 1.1426 + 126LEU C 1631 8.688 6.859 5.981 0.0481 -0.1675 -0.0502 + 126LEU O 1632 8.661 6.934 6.077 -0.2394 0.1411 0.0347 + 127GLY N 1633 8.585 6.818 5.907 0.6198 0.4001 0.0367 + 127GLY HN 1634 8.613 6.768 5.825 0.5719 1.1940 -0.4714 + 127GLY CA 1635 8.441 6.835 5.933 0.0057 0.4209 0.5384 + 127GLY HA1 1636 8.402 6.782 5.847 1.7742 -2.0057 1.1124 + 127GLY HA2 1637 8.429 6.942 5.928 -0.7061 0.4862 2.7272 + 127GLY C 1638 8.386 6.785 6.060 0.0862 0.4271 -0.5153 + 127GLY O 1639 8.314 6.855 6.128 0.5926 -0.2884 -0.1609 + 128ALA N 1640 8.415 6.655 6.102 0.6588 -0.4705 -0.2140 + 128ALA HN 1641 8.464 6.591 6.043 3.8726 0.9533 0.6990 + 128ALA CA 1642 8.367 6.608 6.229 -0.1911 -0.1040 -0.1522 + 128ALA HA 1643 8.260 6.622 6.235 -0.4742 -2.3762 0.8824 + 128ALA CB 1644 8.400 6.457 6.242 0.3607 -0.0413 -0.1178 + 128ALA HB1 1645 8.510 6.445 6.246 0.1278 -2.3202 1.0684 + 128ALA HB2 1646 8.377 6.397 6.152 1.8774 -0.2744 -0.3806 + 128ALA HB3 1647 8.347 6.416 6.331 -0.1234 0.3264 -0.2287 + 128ALA C 1648 8.423 6.690 6.354 0.0537 0.0991 0.1326 + 128ALA O 1649 8.355 6.728 6.452 -0.0961 0.1117 -0.3489 + 129VAL N 1650 8.547 6.729 6.339 -0.4769 -0.7591 -0.3930 + 129VAL HN 1651 8.600 6.716 6.256 1.5440 0.0219 0.7206 + 129VAL CA 1652 8.618 6.819 6.432 -0.0084 0.2206 0.1978 + 129VAL HA 1653 8.606 6.780 6.532 -2.1500 -0.1677 -0.1627 + 129VAL CB 1654 8.764 6.827 6.398 -0.4331 -0.4739 0.0998 + 129VAL HB 1655 8.767 6.848 6.289 1.1700 -0.9096 0.0429 + 129VAL CG1 1656 8.844 6.948 6.464 0.2529 -0.0390 0.1260 + 129VAL HG11 1657 8.941 6.956 6.410 1.2714 1.1707 2.0339 + 129VAL HG12 1658 8.864 6.921 6.570 -0.2963 0.8591 0.4637 + 129VAL HG13 1659 8.799 7.049 6.456 5.4321 2.6133 0.1846 + 129VAL CG2 1660 8.833 6.693 6.417 -0.1919 0.2720 0.2999 + 129VAL HG21 1661 8.825 6.638 6.513 0.3904 0.1859 0.3031 + 129VAL HG22 1662 8.943 6.692 6.397 -0.3507 -2.9393 -0.9386 + 129VAL HG23 1663 8.797 6.622 6.341 1.0013 -0.8988 0.7852 + 129VAL C 1664 8.550 6.956 6.443 -0.1715 0.4196 0.5909 + 129VAL O 1665 8.532 7.010 6.550 -0.1309 -0.9124 0.1937 + 130CYS N 1666 8.501 7.012 6.334 0.6784 0.2817 -0.2511 + 130CYS HN 1667 8.530 6.981 6.244 3.5370 0.8912 0.3798 + 130CYS CA 1668 8.433 7.135 6.344 0.2385 0.0834 -0.4468 + 130CYS HA 1669 8.495 7.197 6.408 -1.4869 1.6206 -0.1657 + 130CYS CB 1670 8.428 7.201 6.203 0.9787 0.1569 -0.0795 + 130CYS HB1 1671 8.377 7.299 6.211 -0.6235 -0.5884 -0.8022 + 130CYS HB2 1672 8.366 7.130 6.145 -0.7504 0.0109 1.8664 + 130CYS SG 1673 8.592 7.245 6.132 0.3136 -0.0662 0.1450 + 130CYS HG1 1674 8.631 7.123 6.100 -0.1422 0.4552 -2.6449 + 130CYS C 1675 8.299 7.127 6.397 -0.6845 0.9427 -0.1216 + 130CYS O 1676 8.260 7.212 6.473 0.5311 -0.0498 -0.1582 + 131GLY N 1677 8.229 7.015 6.367 0.5485 -0.6038 -0.3180 + 131GLY HN 1678 8.263 6.948 6.302 0.1448 -1.5843 0.4496 + 131GLY CA 1679 8.093 6.987 6.413 -0.2606 -0.2041 -0.1898 + 131GLY HA1 1680 8.070 6.891 6.369 0.1455 -0.1681 -0.4782 + 131GLY HA2 1681 8.028 7.070 6.387 -1.3333 -0.5196 1.3460 + 131GLY C 1682 8.072 6.984 6.568 -0.3664 0.2154 -0.2430 + 131GLY O 1683 7.995 7.058 6.628 0.0696 0.5546 -0.1563 + 132VAL N 1684 8.163 6.895 6.631 0.2195 -0.8820 0.4160 + 132VAL HN 1685 8.226 6.845 6.572 2.8908 -0.3559 2.5935 + 132VAL CA 1686 8.169 6.881 6.768 1.1714 -0.6055 -0.4455 + 132VAL HA 1687 8.068 6.877 6.806 0.9859 -0.1005 -0.8734 + 132VAL CB 1688 8.243 6.752 6.806 -0.0020 0.3908 -0.2778 + 132VAL HB 1689 8.345 6.757 6.762 -0.9634 -1.7565 -3.0075 + 132VAL CG1 1690 8.248 6.737 6.960 -0.7021 0.3122 -0.0136 + 132VAL HG11 1691 8.147 6.718 7.002 -1.1271 -0.1184 -1.1874 + 132VAL HG12 1692 8.284 6.825 7.018 0.1789 -0.5075 0.7275 + 132VAL HG13 1693 8.308 6.647 6.984 -0.2048 0.5208 -0.4391 + 132VAL CG2 1694 8.160 6.633 6.753 -0.0853 -0.7598 -0.1063 + 132VAL HG21 1695 8.196 6.535 6.791 -0.4767 -1.4286 -1.3642 + 132VAL HG22 1696 8.184 6.618 6.645 -1.5539 -0.0508 -0.5613 + 132VAL HG23 1697 8.050 6.640 6.764 -0.1743 -0.3651 -1.1367 + 132VAL C 1698 8.230 7.003 6.838 1.0392 -0.1313 -0.2214 + 132VAL O 1699 8.189 7.039 6.949 -0.3465 0.7082 -0.1598 + 133GLY N 1700 8.316 7.072 6.762 0.3159 0.0252 -0.4611 + 133GLY HN 1701 8.337 7.033 6.673 0.0335 -0.8710 -0.1452 + 133GLY CA 1702 8.367 7.209 6.801 -0.1017 0.3195 -0.3314 + 133GLY HA1 1703 8.421 7.247 6.716 -1.2208 -0.6751 -1.5264 + 133GLY HA2 1704 8.427 7.201 6.891 0.7370 -1.4990 -0.9937 + 133GLY C 1705 8.260 7.307 6.828 -0.0703 -0.4055 0.1379 + 133GLY O 1706 8.263 7.378 6.923 -0.0427 -0.2472 0.0862 + 134LEU N 1707 8.155 7.311 6.751 -0.2785 0.0391 0.3398 + 134LEU HN 1708 8.146 7.240 6.682 -2.8445 -0.9284 1.5516 + 134LEU CA 1709 8.040 7.395 6.764 -0.3329 0.3099 0.0948 + 134LEU HA 1710 8.079 7.493 6.788 -0.3409 0.3646 -0.1119 + 134LEU CB 1711 7.969 7.392 6.629 0.5532 0.1296 -0.3243 + 134LEU HB1 1712 7.941 7.291 6.593 1.3051 0.4622 -1.9404 + 134LEU HB2 1713 8.041 7.428 6.552 0.7830 1.9298 0.6736 + 134LEU CG 1714 7.860 7.498 6.611 0.0244 0.2130 -0.3532 + 134LEU HG 1715 7.775 7.475 6.680 2.3118 -2.1368 1.9071 + 134LEU CD1 1716 7.906 7.643 6.642 -0.1580 -0.0688 -1.0338 + 134LEU HD11 1717 7.939 7.661 6.747 -0.4207 1.1019 -1.1405 + 134LEU HD12 1718 7.816 7.706 6.628 -1.1525 -1.5243 -1.4181 + 134LEU HD13 1719 7.990 7.664 6.572 0.6539 -1.7226 -0.6298 + 134LEU CD2 1720 7.791 7.501 6.472 0.7587 0.3252 0.2441 + 134LEU HD21 1721 7.756 7.400 6.442 -0.9170 0.9514 -0.0795 + 134LEU HD22 1722 7.851 7.535 6.385 0.3506 2.8800 0.8740 + 134LEU HD23 1723 7.694 7.555 6.480 -0.0806 -0.4877 -2.9739 + 134LEU C 1724 7.943 7.355 6.869 0.0694 -0.6275 -0.3935 + 134LEU O 1725 7.895 7.444 6.945 0.2210 0.2662 0.2210 + 135VAL N 1726 7.915 7.223 6.889 0.5626 0.1708 0.4539 + 135VAL HN 1727 7.954 7.154 6.828 -0.1953 0.6410 -0.5938 + 135VAL CA 1728 7.845 7.179 7.008 0.3236 -0.1597 0.5407 + 135VAL HA 1729 7.746 7.224 7.002 0.6703 0.4198 -2.3409 + 135VAL CB 1730 7.815 7.031 7.011 -1.0403 -0.2767 -0.5155 + 135VAL HB 1731 7.905 6.968 7.027 -0.0806 1.0430 -0.4835 + 135VAL CG1 1732 7.711 7.011 7.120 0.1875 -0.0859 0.4084 + 135VAL HG11 1733 7.665 6.909 7.117 -0.0783 -0.0957 2.6868 + 135VAL HG12 1734 7.629 7.085 7.110 2.5045 2.3383 -2.5130 + 135VAL HG13 1735 7.764 7.017 7.217 2.9286 -0.9804 -0.9476 + 135VAL CG2 1736 7.757 6.984 6.875 0.3009 0.7720 -0.7857 + 135VAL HG21 1737 7.670 7.044 6.842 1.4652 2.9267 -0.1554 + 135VAL HG22 1738 7.725 6.879 6.895 1.1500 1.1053 2.9280 + 135VAL HG23 1739 7.843 6.983 6.804 -0.9141 1.2377 -2.3306 + 135VAL C 1740 7.926 7.215 7.133 0.2188 0.4399 0.2778 + 135VAL O 1741 7.866 7.262 7.225 -0.5370 0.4383 -0.0715 + 136LYS N 1742 8.062 7.199 7.132 -0.3891 0.4537 -0.3854 + 136LYS HN 1743 8.119 7.144 7.072 0.3078 -1.7034 2.0852 + 136LYS CA 1744 8.142 7.232 7.248 -0.5884 -0.4260 0.3752 + 136LYS HA 1745 8.101 7.182 7.335 2.2962 0.8077 2.6028 + 136LYS CB 1746 8.287 7.170 7.223 0.1402 0.9322 -0.0783 + 136LYS HB1 1747 8.325 7.183 7.119 -0.5754 -0.3937 -0.5252 + 136LYS HB2 1748 8.287 7.059 7.225 1.1483 0.8307 -2.3491 + 136LYS CG 1749 8.395 7.223 7.326 0.2120 0.6950 0.0040 + 136LYS HG1 1750 8.349 7.221 7.428 1.3695 -2.0684 0.5582 + 136LYS HG2 1751 8.409 7.330 7.297 0.9774 1.1278 1.8309 + 136LYS CD 1752 8.533 7.150 7.320 -0.0941 -0.9355 0.2609 + 136LYS HD1 1753 8.581 7.180 7.225 0.2734 0.7660 0.9465 + 136LYS HD2 1754 8.514 7.040 7.323 -0.5476 -1.0418 -3.1716 + 136LYS CE 1755 8.630 7.188 7.441 0.0398 -0.5732 -0.3898 + 136LYS HE1 1756 8.587 7.144 7.534 -1.0613 -0.6940 -0.9423 + 136LYS HE2 1757 8.641 7.299 7.449 -0.4214 -0.5206 -0.4352 + 136LYS NZ 1758 8.768 7.136 7.435 -0.5564 0.0387 0.2152 + 136LYS HZ1 1759 8.766 7.032 7.432 -0.6228 -0.0923 2.6772 + 136LYS HZ2 1760 8.833 7.156 7.514 1.7051 -0.5515 -1.3911 + 136LYS HZ3 1761 8.813 7.175 7.350 -1.2758 -1.5751 -0.9712 + 136LYS C 1762 8.152 7.383 7.276 -0.0815 0.0876 -0.0903 + 136LYS O 1763 8.155 7.424 7.390 -0.1404 0.0371 0.6646 + 137ALA N 1764 8.141 7.467 7.173 -0.3547 0.1603 -0.1269 + 137ALA HN 1765 8.164 7.423 7.087 -1.4559 0.3292 -0.5227 + 137ALA CA 1766 8.128 7.607 7.189 0.0758 -0.2270 0.0331 + 137ALA HA 1767 8.207 7.655 7.245 -0.3073 0.9863 -0.4407 + 137ALA CB 1768 8.139 7.665 7.045 0.0394 0.0725 -0.2976 + 137ALA HB1 1769 8.050 7.627 6.991 -0.6701 0.2297 0.7224 + 137ALA HB2 1770 8.234 7.631 6.998 0.2799 0.9660 -0.4841 + 137ALA HB3 1771 8.133 7.776 7.053 1.1557 0.0881 0.7241 + 137ALA C 1772 7.996 7.643 7.254 -0.2882 0.8951 0.7369 + 137ALA O 1773 7.983 7.722 7.346 -0.5143 0.4129 -0.2173 + 138PHE N 1774 7.891 7.589 7.203 0.7048 -0.2926 0.1339 + 138PHE HN 1775 7.908 7.519 7.134 -1.0669 -1.0042 0.3740 + 138PHE CA 1776 7.755 7.615 7.238 -0.3104 -0.2446 -0.7642 + 138PHE HA 1777 7.745 7.722 7.245 -1.4636 -0.1591 -2.9633 + 138PHE CB 1778 7.651 7.577 7.128 0.3004 0.3408 -0.2184 + 138PHE HB1 1779 7.552 7.580 7.177 1.6051 -1.3789 2.8130 + 138PHE HB2 1780 7.667 7.476 7.086 -0.1737 -0.1091 0.6584 + 138PHE CG 1781 7.647 7.667 7.004 0.1877 0.2942 0.4625 + 138PHE CD1 1782 7.562 7.637 6.899 0.3477 -0.1412 0.0447 + 138PHE HD1 1783 7.490 7.558 6.914 -0.1220 0.0123 -1.3053 + 138PHE CE1 1784 7.560 7.718 6.778 0.1692 0.1180 -0.0936 + 138PHE HE1 1785 7.492 7.693 6.698 -1.5000 -1.0387 1.5896 + 138PHE CZ 1786 7.638 7.832 6.774 -0.2678 -0.3011 -1.0142 + 138PHE HZ 1787 7.626 7.900 6.691 2.2802 1.1283 -0.2981 + 138PHE CD2 1788 7.732 7.777 6.991 0.4742 0.3175 -0.6953 + 138PHE HD2 1789 7.812 7.800 7.060 0.2421 0.8694 -0.6051 + 138PHE CE2 1790 7.724 7.858 6.877 0.9779 0.2108 0.9676 + 138PHE HE2 1791 7.800 7.935 6.869 0.2250 0.9742 1.1009 + 138PHE C 1792 7.716 7.560 7.378 -0.2603 -0.0867 -0.0820 + 138PHE O 1793 7.677 7.637 7.464 0.2591 0.7213 -0.4842 + 139MET N 1794 7.748 7.436 7.403 -0.1047 0.3103 -0.2193 + 139MET HN 1795 7.792 7.390 7.326 -1.2710 2.5776 -2.3789 + 139MET CA 1796 7.704 7.366 7.528 0.0329 0.6617 0.3490 + 139MET HA 1797 7.630 7.426 7.578 -0.8502 2.1446 -2.5493 + 139MET CB 1798 7.638 7.227 7.506 0.2127 -0.3569 -0.7152 + 139MET HB1 1799 7.597 7.184 7.600 0.3550 -2.3839 -1.5524 + 139MET HB2 1800 7.722 7.166 7.467 0.6436 -0.1269 -0.1788 + 139MET CG 1801 7.513 7.230 7.410 0.2679 0.2387 0.2103 + 139MET HG1 1802 7.552 7.260 7.310 -0.1423 1.4659 0.4009 + 139MET HG2 1803 7.438 7.306 7.439 -1.0315 -0.0445 -2.1451 + 139MET SD 1804 7.422 7.080 7.429 0.1491 -0.1454 -0.4503 + 139MET CE 1805 7.274 7.149 7.338 -0.0360 -0.6144 -0.6741 + 139MET HE1 1806 7.224 7.230 7.396 -0.4228 -0.1350 -1.6569 + 139MET HE2 1807 7.204 7.067 7.312 -0.2689 -0.4448 -0.5907 + 139MET HE3 1808 7.306 7.183 7.237 0.1570 -1.6989 -0.9915 + 139MET C 1809 7.819 7.348 7.629 0.1278 -0.0426 0.2636 + 139MET O 1810 7.832 7.251 7.701 -0.2755 0.0203 0.2711 + 140LYS N 1811 7.908 7.449 7.625 0.5825 -0.2619 0.0008 + 140LYS HN 1812 7.891 7.529 7.568 -0.3247 0.1462 0.8298 + 140LYS CA 1813 8.044 7.449 7.685 -0.0690 0.4075 -0.3317 + 140LYS HA 1814 8.110 7.393 7.620 -1.9305 -1.5248 -0.6637 + 140LYS CB 1815 8.116 7.582 7.691 0.3256 0.2601 -0.8512 + 140LYS HB1 1816 8.052 7.653 7.749 -0.9636 -1.4002 -0.1602 + 140LYS HB2 1817 8.135 7.617 7.587 1.2013 -0.7238 -1.0368 + 140LYS CG 1818 8.260 7.576 7.750 -0.6935 -0.5116 0.2657 + 140LYS HG1 1819 8.302 7.475 7.732 -3.0316 -1.2174 -1.6588 + 140LYS HG2 1820 8.245 7.585 7.859 -1.9199 -1.7652 0.2233 + 140LYS CD 1821 8.365 7.686 7.697 0.6386 -0.5305 -0.1874 + 140LYS HD1 1822 8.297 7.773 7.684 1.0028 -0.2964 -0.5449 + 140LYS HD2 1823 8.400 7.657 7.595 1.2411 -0.7501 0.0826 + 140LYS CE 1824 8.473 7.722 7.800 -0.5451 0.0282 -1.0549 + 140LYS HE1 1825 8.561 7.654 7.797 -0.5631 -0.1626 1.2951 + 140LYS HE2 1826 8.425 7.704 7.899 0.8623 0.0203 -0.3474 + 140LYS NZ 1827 8.524 7.854 7.776 0.6723 0.0238 -0.3412 + 140LYS HZ1 1828 8.615 7.878 7.820 -1.0355 1.4658 2.7545 + 140LYS HZ2 1829 8.452 7.925 7.805 0.1684 -0.1615 -1.1220 + 140LYS HZ3 1830 8.531 7.877 7.675 3.0693 -0.1174 -0.2583 + 140LYS C 1831 8.064 7.366 7.817 0.7928 -0.5116 -0.4435 + 140LYS O 1832 8.142 7.271 7.812 0.3152 -0.4386 0.2975 + 141PRO N 1833 7.995 7.385 7.935 0.1392 -0.2996 -0.2514 + 141PRO CD 1834 7.910 7.503 7.951 -0.0054 -0.2068 -0.0079 + 141PRO HD1 1835 7.818 7.508 7.888 0.4363 -0.9546 -0.7340 + 141PRO HD2 1836 7.975 7.592 7.948 0.2574 -0.3367 1.2776 + 141PRO CA 1837 8.018 7.314 8.060 -0.1791 -0.2018 -0.7102 + 141PRO HA 1838 8.121 7.306 8.093 -1.1134 -4.7530 1.8932 + 141PRO CB 1839 7.944 7.398 8.164 -0.2062 0.2365 0.0012 + 141PRO HB1 1840 7.991 7.473 8.231 -1.6626 0.6459 0.6052 + 141PRO HB2 1841 7.904 7.336 8.247 2.0012 -0.5410 0.5570 + 141PRO CG 1842 7.845 7.478 8.084 0.3912 0.4136 0.7206 + 141PRO HG1 1843 7.757 7.410 8.075 1.5583 -0.8863 -2.0721 + 141PRO HG2 1844 7.821 7.575 8.133 0.5904 0.9241 -0.1790 + 141PRO C 1845 7.960 7.175 8.056 -0.4737 -0.5657 0.1008 + 141PRO O 1846 8.013 7.078 8.114 0.1773 -0.2775 0.2734 + 142TYR N 1847 7.840 7.169 7.992 -0.4736 0.6893 -0.6827 + 142TYR HN 1848 7.809 7.253 7.947 1.4781 1.1397 -1.3183 + 142TYR CA 1849 7.764 7.049 7.980 0.3818 -0.7175 0.4379 + 142TYR HA 1850 7.752 7.002 8.076 1.5240 -1.4510 0.2412 + 142TYR CB 1851 7.611 7.074 7.929 -0.8623 0.1529 0.4848 + 142TYR HB1 1852 7.545 6.988 7.954 -1.5708 0.2664 -0.8820 + 142TYR HB2 1853 7.614 7.082 7.818 1.5862 1.1387 0.5656 + 142TYR CG 1854 7.563 7.203 7.988 0.4388 -0.6899 -0.2010 + 142TYR CD1 1855 7.540 7.212 8.130 0.5615 -0.5173 0.1848 + 142TYR HD1 1856 7.557 7.127 8.195 0.1168 0.7661 2.0625 + 142TYR CE1 1857 7.484 7.327 8.188 0.0120 0.2332 0.1949 + 142TYR HE1 1858 7.463 7.331 8.294 0.3655 0.4202 0.2587 + 142TYR CZ 1859 7.444 7.426 8.100 -0.1740 -0.1702 -0.2370 + 142TYR OH 1860 7.377 7.534 8.147 0.6469 -0.3322 0.3157 + 142TYR HH 1861 7.351 7.524 8.239 -1.9892 1.2158 -0.1385 + 142TYR CD2 1862 7.519 7.311 7.905 -0.9550 -0.4048 -1.1682 + 142TYR HD2 1863 7.533 7.290 7.801 1.0129 -1.2268 -0.7870 + 142TYR CE2 1864 7.463 7.420 7.964 0.5255 0.2025 -0.6954 + 142TYR HE2 1865 7.415 7.495 7.903 0.0585 2.2053 1.9890 + 142TYR C 1866 7.833 6.949 7.895 -0.6453 -0.7990 0.6906 + 142TYR O 1867 7.854 6.838 7.931 0.3260 -0.7011 0.2879 + 143TYR N 1868 7.883 6.996 7.780 -0.6073 -0.1872 0.0819 + 143TYR HN 1869 7.868 7.092 7.756 -1.9709 -0.2138 0.7318 + 143TYR CA 1870 7.975 6.927 7.690 -0.0923 -0.6308 0.3121 + 143TYR HA 1871 7.934 6.840 7.640 -0.9891 0.5637 -1.0807 + 143TYR CB 1872 8.017 7.038 7.581 -0.1438 0.2866 0.4294 + 143TYR HB1 1873 8.061 7.132 7.620 -0.1098 0.4266 0.0607 + 143TYR HB2 1874 7.922 7.068 7.532 0.2804 1.8307 0.5108 + 143TYR CG 1875 8.106 6.970 7.477 -0.3127 -0.1309 -0.0100 + 143TYR CD1 1876 8.048 6.901 7.365 0.1198 -0.2852 -0.1721 + 143TYR HD1 1877 7.941 6.905 7.349 -0.3874 -0.3560 2.6482 + 143TYR CE1 1878 8.119 6.802 7.300 -1.1994 0.7260 -0.2737 + 143TYR HE1 1879 8.076 6.746 7.219 1.8949 -0.6639 -1.0971 + 143TYR CZ 1880 8.259 6.787 7.324 -0.7240 0.0698 0.9183 + 143TYR OH 1881 8.338 6.688 7.256 0.0888 0.2206 -0.3650 + 143TYR HH 1882 8.277 6.626 7.215 -0.8705 -0.0182 1.3393 + 143TYR CD2 1883 8.246 6.962 7.491 -0.0144 -0.3409 -0.6681 + 143TYR HD2 1884 8.291 7.022 7.569 0.0135 0.2464 -1.1285 + 143TYR CE2 1885 8.318 6.874 7.415 -0.0848 0.6634 0.2732 + 143TYR HE2 1886 8.424 6.871 7.438 -0.4759 2.2299 2.7546 + 143TYR C 1887 8.096 6.875 7.760 -0.4881 0.4162 -0.0913 + 143TYR O 1888 8.135 6.757 7.753 0.1656 0.3002 -0.2427 + 144ASN N 1889 8.161 6.968 7.839 -0.0313 -0.4809 -0.1511 + 144ASN HN 1890 8.142 7.066 7.834 -0.7615 -0.5494 0.9216 + 144ASN CA 1891 8.274 6.927 7.915 0.5734 -0.1057 0.3373 + 144ASN HA 1892 8.335 6.859 7.859 0.9037 -0.5693 1.2401 + 144ASN CB 1893 8.354 7.045 7.970 -0.3134 0.5757 0.0064 + 144ASN HB1 1894 8.421 7.008 8.050 -0.9447 -0.3350 0.1282 + 144ASN HB2 1895 8.287 7.119 8.020 -2.4465 -1.7379 0.7667 + 144ASN CG 1896 8.443 7.101 7.860 0.0532 -0.9712 0.6885 + 144ASN OD1 1897 8.529 7.033 7.804 0.5370 0.2831 -0.2083 + 144ASN ND2 1898 8.426 7.234 7.826 -0.4536 -0.1532 0.2578 + 144ASN HD21 1899 8.339 7.276 7.852 0.4910 2.7076 -0.9012 + 144ASN HD22 1900 8.472 7.279 7.750 -0.1569 -4.0964 -2.1703 + 144ASN C 1901 8.248 6.836 8.034 0.3229 0.8169 -0.0866 + 144ASN O 1902 8.342 6.768 8.076 0.2129 0.0515 -0.1768 + 145SER N 1903 8.119 6.809 8.076 -0.1665 -0.0593 0.3256 + 145SER HN 1904 8.046 6.867 8.040 0.8744 0.8430 -0.4225 + 145SER CA 1905 8.086 6.723 8.191 -0.5005 -0.5219 -0.6826 + 145SER HA 1906 8.178 6.682 8.226 -0.0786 1.5553 0.8425 + 145SER CB 1907 8.035 6.817 8.307 0.7545 0.0278 0.1662 + 145SER HB1 1908 8.107 6.898 8.335 -0.2232 0.4883 1.4764 + 145SER HB2 1909 8.011 6.765 8.402 -2.3875 1.4134 0.2302 + 145SER OG 1910 7.914 6.884 8.266 0.4847 0.0854 0.2179 + 145SER HG1 1911 7.944 6.953 8.206 0.0279 -0.6764 -0.9190 + 145SER C 1912 7.996 6.608 8.164 -0.1796 -0.1920 -0.0944 + 145SER O 1913 7.968 6.525 8.248 -0.1157 -0.2017 -0.6982 + 146LEU N 1914 7.950 6.587 8.039 -0.4099 -0.1562 0.0559 + 146LEU HN 1915 7.955 6.670 7.984 1.0324 -0.1814 0.1283 + 146LEU CA 1916 7.878 6.469 7.990 0.2242 -0.0092 0.5754 + 146LEU HA 1917 7.868 6.399 8.072 -0.0246 -0.4632 0.1679 + 146LEU CB 1918 7.736 6.502 7.938 -0.0039 -0.5935 -0.2085 + 146LEU HB1 1919 7.682 6.408 7.912 0.2496 -0.6432 -0.5562 + 146LEU HB2 1920 7.763 6.567 7.853 1.6313 0.7454 1.2464 + 146LEU CG 1921 7.656 6.580 8.039 0.3634 -0.2749 0.5213 + 146LEU HG 1922 7.711 6.671 8.072 -1.5524 0.1631 2.7463 + 146LEU CD1 1923 7.528 6.641 7.972 -0.7009 -0.0766 0.4110 + 146LEU HD11 1924 7.561 6.713 7.894 0.8176 -2.0426 -0.8860 + 146LEU HD12 1925 7.466 6.683 8.054 0.9129 0.0012 1.6405 + 146LEU HD13 1926 7.473 6.566 7.912 0.2161 1.3403 -2.4009 + 146LEU CD2 1927 7.610 6.495 8.159 -0.0977 -0.3964 -0.1902 + 146LEU HD21 1928 7.536 6.417 8.132 -1.3165 0.9895 -1.0389 + 146LEU HD22 1929 7.571 6.560 8.240 -0.5031 0.6810 -1.2102 + 146LEU HD23 1930 7.702 6.453 8.205 0.3598 0.1062 -0.6281 + 146LEU C 1931 7.942 6.392 7.883 -0.4677 0.4149 0.2558 + 146LEU O 1932 7.888 6.318 7.811 0.4074 0.1217 0.2507 + 147GLY N 1933 8.085 6.405 7.882 0.0605 -0.0699 -0.4345 + 147GLY HN 1934 8.122 6.466 7.951 1.5446 -1.4559 0.0561 + 147GLY CA 1935 8.171 6.317 7.810 0.7929 0.1718 -0.1423 + 147GLY HA1 1936 8.125 6.219 7.808 2.1463 -0.4837 -1.8698 + 147GLY HA2 1937 8.272 6.320 7.849 1.8351 0.2726 -2.7021 + 147GLY C 1938 8.181 6.352 7.666 -0.6462 0.1238 -0.1991 + 147GLY O 1939 8.244 6.279 7.592 0.1076 -0.1395 -0.7243 + 148GLY N 1940 8.124 6.465 7.616 -0.1486 -1.0868 -0.3967 + 148GLY HN 1941 8.083 6.532 7.677 2.9444 1.6141 -1.0075 + 148GLY CA 1942 8.155 6.525 7.488 -0.2258 -0.1056 0.1238 + 148GLY HA1 1943 8.262 6.519 7.471 0.0225 -0.2929 1.6093 + 148GLY HA2 1944 8.121 6.627 7.493 1.2629 0.4481 -0.2968 + 148GLY C 1945 8.106 6.450 7.371 -0.1059 -0.2201 -0.0483 + 148GLY O 1946 8.130 6.480 7.255 0.3917 0.2019 -0.3922 + 149GLY N 1947 8.035 6.344 7.400 0.2483 0.4130 -0.3792 + 149GLY HN 1948 8.033 6.327 7.498 -0.8565 2.2461 -0.0400 + 149GLY CA 1949 7.968 6.253 7.306 -0.0068 -0.1150 0.5828 + 149GLY HA1 1950 7.911 6.309 7.233 1.8301 1.9654 0.6645 + 149GLY HA2 1951 7.906 6.189 7.368 0.0965 0.2727 1.0827 + 149GLY C 1952 8.058 6.153 7.223 -0.5923 -0.3546 0.1358 + 149GLY O 1953 8.030 6.110 7.111 0.1101 -0.1498 0.2094 + 150ALA N 1954 8.168 6.122 7.288 0.2695 -0.1774 0.1435 + 150ALA HN 1955 8.171 6.157 7.382 1.6848 -1.2852 0.5361 + 150ALA CA 1956 8.282 6.049 7.235 -0.3697 -0.2673 0.6900 + 150ALA HA 1957 8.277 6.069 7.129 0.8117 -1.4197 0.3841 + 150ALA CB 1958 8.421 6.103 7.281 -0.0372 0.0867 0.2757 + 150ALA HB1 1959 8.418 6.116 7.391 -2.3069 1.3781 0.1142 + 150ALA HB2 1960 8.451 6.200 7.236 -0.2187 -0.9254 -2.1702 + 150ALA HB3 1961 8.505 6.033 7.261 0.9398 0.2883 3.2449 + 150ALA C 1962 8.269 5.902 7.251 -0.5569 0.3386 0.0622 + 150ALA O 1963 8.185 5.855 7.328 0.1437 0.1970 1.1506 + 151ASN N 1964 8.327 5.818 7.168 0.3031 0.0775 0.1349 + 151ASN HN 1965 8.387 5.850 7.094 0.7994 -1.4928 -0.1817 + 151ASN CA 1966 8.295 5.682 7.170 -0.2950 0.4392 0.9307 + 151ASN HA 1967 8.197 5.668 7.213 -0.1532 0.0332 1.1316 + 151ASN CB 1968 8.297 5.611 7.032 -0.1226 0.1588 -0.0442 + 151ASN HB1 1969 8.262 5.506 7.030 -2.3835 0.6037 4.2391 + 151ASN HB2 1970 8.400 5.627 6.993 -0.5075 2.7466 -0.2191 + 151ASN CG 1971 8.200 5.676 6.939 0.4537 0.4149 0.4128 + 151ASN OD1 1972 8.240 5.762 6.863 -0.4516 -0.8547 -0.1446 + 151ASN ND2 1973 8.070 5.638 6.944 0.6267 -0.0196 -0.4017 + 151ASN HD21 1974 8.010 5.676 6.873 -0.2297 0.9106 0.7748 + 151ASN HD22 1975 8.030 5.583 7.017 -0.2303 3.0692 1.6551 + 151ASN C 1976 8.383 5.613 7.275 0.1251 0.4515 0.4284 + 151ASN O 1977 8.510 5.629 7.271 0.1787 0.6111 -0.2550 + 152MET N 1978 8.321 5.544 7.373 -0.6967 0.3216 -0.1386 + 152MET HN 1979 8.222 5.549 7.378 -0.6959 2.4557 -0.9247 + 152MET CA 1980 8.391 5.449 7.458 0.0380 0.1612 0.2860 + 152MET HA 1981 8.464 5.396 7.399 -1.6920 -0.3489 -1.5107 + 152MET CB 1982 8.478 5.497 7.575 0.0415 -0.0513 -0.0062 + 152MET HB1 1983 8.567 5.543 7.527 0.5194 -1.2834 -0.3559 + 152MET HB2 1984 8.515 5.417 7.643 -2.1636 0.7860 2.3594 + 152MET CG 1985 8.400 5.605 7.660 -0.5215 0.0567 -0.5954 + 152MET HG1 1986 8.368 5.693 7.600 1.8092 1.3904 0.0063 + 152MET HG2 1987 8.465 5.650 7.737 -0.5841 -0.8724 0.0144 + 152MET SD 1988 8.261 5.540 7.751 0.3304 0.0476 0.5310 + 152MET CE 1989 8.359 5.451 7.876 -0.5165 -0.5016 -0.3328 + 152MET HE1 1990 8.426 5.519 7.933 1.3038 -0.7531 -2.0805 + 152MET HE2 1991 8.423 5.372 7.831 -0.1954 -1.2388 1.3484 + 152MET HE3 1992 8.290 5.411 7.953 -0.5234 0.2941 0.0790 + 152MET C 1993 8.297 5.333 7.502 -0.4949 0.1511 0.1506 + 152MET O 1994 8.177 5.334 7.502 0.1424 0.4975 -0.4162 + 153VAL N 1995 8.352 5.211 7.522 0.4277 0.0149 -0.3352 + 153VAL HN 1996 8.448 5.190 7.504 0.4340 0.4632 -0.8572 + 153VAL CA 1997 8.281 5.086 7.544 -0.1311 0.5869 -0.3519 + 153VAL HA 1998 8.221 5.068 7.455 -0.3557 -4.3281 0.5161 + 153VAL CB 1999 8.372 4.958 7.518 -0.0252 0.1689 -0.0100 + 153VAL HB 2000 8.447 4.945 7.599 -2.1308 -2.7940 1.6405 + 153VAL CG1 2001 8.284 4.828 7.528 -0.8355 0.0677 0.3662 + 153VAL HG11 2002 8.210 4.816 7.446 1.8070 1.7727 -2.4744 + 153VAL HG12 2003 8.235 4.815 7.627 -0.3251 -1.1127 0.4721 + 153VAL HG13 2004 8.349 4.740 7.511 0.9365 1.5329 -0.7265 + 153VAL CG2 2005 8.443 4.969 7.378 -0.3640 -0.1122 -0.2714 + 153VAL HG21 2006 8.515 5.053 7.378 0.3439 -0.6307 -2.5479 + 153VAL HG22 2007 8.359 4.984 7.305 -2.5894 -1.5452 1.8370 + 153VAL HG23 2008 8.497 4.875 7.354 0.5149 0.4125 -0.3534 + 153VAL C 2009 8.201 5.064 7.671 -0.0491 -0.0909 0.0147 + 153VAL O 2010 8.257 5.077 7.778 0.2178 -0.3906 -0.4588 + 154ALA N 2011 8.076 5.026 7.664 -0.2947 -0.3025 0.4139 + 154ALA HN 2012 8.032 4.998 7.579 -0.3142 -0.8610 0.6017 + 154ALA CA 2013 7.994 5.011 7.782 -0.4737 -0.2608 0.8237 + 154ALA HA 2014 7.995 5.111 7.825 -0.5788 0.6753 -1.2367 + 154ALA CB 2015 7.847 4.991 7.753 0.4619 0.4886 0.3788 + 154ALA HB1 2016 7.819 5.066 7.677 1.0754 -0.1803 -0.5175 + 154ALA HB2 2017 7.788 5.000 7.847 1.0053 -0.3284 0.8090 + 154ALA HB3 2018 7.823 4.892 7.709 -0.2670 0.2008 1.3777 + 154ALA C 2019 8.046 4.903 7.883 -0.2246 0.1737 0.0590 + 154ALA O 2020 8.090 4.795 7.841 0.0507 0.4550 -0.5810 + 155PRO N 2021 8.045 4.934 8.016 0.8744 -0.3316 -0.6096 + 155PRO CD 2022 8.009 5.067 8.067 0.0369 0.1759 0.4377 + 155PRO HD1 2023 7.901 5.088 8.057 -0.0490 0.8205 2.3583 + 155PRO HD2 2024 8.066 5.145 8.013 -0.4790 0.8612 0.8729 + 155PRO CA 2025 8.095 4.849 8.119 -0.7388 0.1802 -0.6582 + 155PRO HA 2026 8.203 4.842 8.113 -0.6939 0.2158 0.0004 + 155PRO CB 2027 8.064 4.924 8.253 -0.3322 0.4887 0.2332 + 155PRO HB1 2028 8.146 4.900 8.324 0.3336 -0.7110 -0.8868 + 155PRO HB2 2029 7.968 4.890 8.297 -2.4254 2.5557 -2.3777 + 155PRO CG 2030 8.059 5.066 8.214 -0.6985 0.3133 0.0910 + 155PRO HG1 2031 8.004 5.132 8.284 1.1135 1.7002 0.2858 + 155PRO HG2 2032 8.163 5.102 8.204 -0.4701 -0.8544 -2.6457 + 155PRO C 2033 8.051 4.702 8.128 0.9359 0.2608 0.5439 + 155PRO O 2034 7.931 4.681 8.138 0.4114 0.5071 0.0551 + 156GLY N 2035 8.145 4.607 8.111 -0.2848 -0.1765 -0.0362 + 156GLY HN 2036 8.241 4.631 8.104 -0.3433 0.7479 1.6325 + 156GLY CA 2037 8.123 4.461 8.119 0.0881 -0.4767 -0.1758 + 156GLY HA1 2038 8.019 4.432 8.129 -0.2372 0.2760 -1.2491 + 156GLY HA2 2039 8.188 4.428 8.199 1.4559 2.1063 -0.1282 + 156GLY C 2040 8.164 4.389 7.997 -0.1736 0.1927 0.4396 + 156GLY O 2041 8.209 4.275 8.001 -0.2236 -0.0558 0.4173 + 157TYR N 2042 8.164 4.460 7.877 0.4307 0.6043 -0.9733 + 157TYR HN 2043 8.135 4.556 7.872 -0.2732 0.4424 -0.1971 + 157TYR CA 2044 8.195 4.403 7.745 -0.1820 -0.2651 -0.2579 + 157TYR HA 2045 8.157 4.301 7.749 -1.1540 0.0360 -1.2669 + 157TYR CB 2046 8.128 4.472 7.620 -0.0197 0.0645 0.0775 + 157TYR HB1 2047 8.137 4.416 7.524 -0.0591 -0.9564 0.6502 + 157TYR HB2 2048 8.161 4.578 7.612 -2.4987 1.1955 3.1182 + 157TYR CG 2049 7.982 4.474 7.633 -0.5227 0.6479 0.0093 + 157TYR CD1 2050 7.904 4.355 7.647 -1.2213 -0.2570 0.9994 + 157TYR HD1 2051 7.954 4.260 7.634 0.1175 0.7345 -2.1279 + 157TYR CE1 2052 7.770 4.359 7.654 0.1098 -0.2006 -0.8147 + 157TYR HE1 2053 7.722 4.263 7.665 0.6827 -0.5089 -0.9675 + 157TYR CZ 2054 7.695 4.482 7.648 -0.4614 0.5158 -0.3685 + 157TYR OH 2055 7.560 4.489 7.661 0.4750 0.2508 -0.2165 + 157TYR HH 2056 7.531 4.573 7.625 -0.9369 0.6950 1.7891 + 157TYR CD2 2057 7.912 4.605 7.633 0.5080 0.3859 -1.0598 + 157TYR HD2 2058 7.971 4.695 7.627 1.1330 -0.0175 -1.0196 + 157TYR CE2 2059 7.772 4.607 7.645 0.2914 -1.0206 -0.4108 + 157TYR HE2 2060 7.718 4.700 7.639 2.0420 0.2715 1.8241 + 157TYR C 2061 8.346 4.403 7.722 -0.5463 0.3360 0.8452 + 157TYR O 2062 8.417 4.500 7.753 -0.4540 0.2201 -0.3825 + 158SER N 2063 8.400 4.299 7.652 0.0958 0.2830 -0.1373 + 158SER HN 2064 8.338 4.227 7.621 -0.2448 1.2059 -1.7122 + 158SER CA 2065 8.538 4.300 7.594 0.0076 0.0318 -0.5687 + 158SER HA 2066 8.608 4.335 7.669 -1.2716 -1.3125 1.3336 + 158SER CB 2067 8.597 4.164 7.568 -0.0053 0.2327 0.6432 + 158SER HB1 2068 8.590 4.110 7.665 1.2633 -1.4983 -0.1615 + 158SER HB2 2069 8.706 4.166 7.547 -0.3523 -1.9285 -2.1218 + 158SER OG 2070 8.522 4.085 7.478 0.4093 -0.0475 -0.4149 + 158SER HG1 2071 8.510 4.009 7.536 0.5912 0.0377 -0.2642 + 158SER C 2072 8.565 4.390 7.480 0.3288 -0.3615 0.4660 + 158SER O 2073 8.468 4.421 7.409 0.2845 -0.1543 -0.5118 + 159THR N 2074 8.697 4.426 7.446 0.3654 0.4036 -0.5743 + 159THR HN 2075 8.765 4.411 7.518 -1.9454 0.5977 1.8025 + 159THR CA 2076 8.748 4.474 7.324 -0.3713 -0.3735 0.5210 + 159THR HA 2077 8.699 4.569 7.311 0.9908 0.2339 -0.4826 + 159THR CB 2078 8.895 4.502 7.334 0.5884 -0.1728 0.2085 + 159THR HB 2079 8.949 4.506 7.237 1.2618 1.5372 0.6270 + 159THR OG1 2080 8.959 4.395 7.410 -0.4439 0.4570 0.3058 + 159THR HG1 2081 9.008 4.340 7.349 0.7947 0.7529 0.9962 + 159THR CG2 2082 8.904 4.638 7.414 -0.0093 0.3205 0.2148 + 159THR HG21 2083 8.875 4.618 7.519 -1.4261 -1.8580 -0.5323 + 159THR HG22 2084 8.842 4.719 7.371 0.3095 0.1213 -0.6477 + 159THR HG23 2085 9.013 4.662 7.410 0.1951 -0.5563 0.0817 + 159THR C 2086 8.722 4.373 7.215 0.1780 0.1236 -0.5770 + 159THR O 2087 8.699 4.404 7.098 -0.5817 -0.1585 0.0301 + 160GLY N 2088 8.731 4.243 7.243 -0.5731 0.4041 0.1549 + 160GLY HN 2089 8.757 4.200 7.329 -2.0983 0.1090 0.5141 + 160GLY CA 2090 8.696 4.140 7.140 -0.1370 0.5385 0.0595 + 160GLY HA1 2091 8.717 4.041 7.176 2.1557 0.7608 -0.5062 + 160GLY HA2 2092 8.750 4.168 7.051 1.6225 -0.6508 0.7085 + 160GLY C 2093 8.551 4.148 7.094 0.5359 -0.6042 -0.3200 + 160GLY O 2094 8.525 4.149 6.977 0.3589 0.7467 0.6535 + 161THR N 2095 8.460 4.173 7.193 -0.1092 -0.0997 -0.7294 + 161THR HN 2096 8.490 4.168 7.288 0.7852 2.0617 -0.8371 + 161THR CA 2097 8.323 4.196 7.176 0.0315 -0.4319 0.1110 + 161THR HA 2098 8.293 4.108 7.121 -0.9261 0.6931 -1.2492 + 161THR CB 2099 8.239 4.192 7.303 0.6211 0.0081 0.5734 + 161THR HB 2100 8.270 4.279 7.365 0.2536 0.6864 -0.1652 + 161THR OG1 2101 8.267 4.073 7.372 0.0970 -0.0124 -0.2459 + 161THR HG1 2102 8.358 4.077 7.404 0.3167 0.8451 -0.9532 + 161THR CG2 2103 8.087 4.195 7.272 -1.1311 0.3257 -0.4227 + 161THR HG21 2104 8.065 4.286 7.212 0.6226 -0.1801 -1.9289 + 161THR HG22 2105 8.025 4.185 7.363 -0.5745 -1.7874 -0.2375 + 161THR HG23 2106 8.073 4.107 7.206 0.5350 1.3660 -2.2713 + 161THR C 2107 8.293 4.319 7.095 0.3267 0.0404 0.3404 + 161THR O 2108 8.225 4.304 6.993 -0.2916 -0.1513 0.5415 + 162ALA N 2109 8.359 4.430 7.133 -0.3357 0.0229 -0.0141 + 162ALA HN 2110 8.423 4.426 7.210 1.7336 2.2178 -1.4555 + 162ALA CA 2111 8.359 4.562 7.073 0.2608 0.4338 0.1326 + 162ALA HA 2112 8.255 4.590 7.066 0.0156 0.0081 1.6971 + 162ALA CB 2113 8.422 4.662 7.178 0.1698 0.4280 0.5232 + 162ALA HB1 2114 8.352 4.656 7.264 -1.1931 -1.2457 -0.6234 + 162ALA HB2 2115 8.444 4.760 7.129 4.2281 0.1850 1.5252 + 162ALA HB3 2116 8.512 4.610 7.215 0.6759 1.0477 0.1766 + 162ALA C 2117 8.418 4.558 6.930 0.7563 -0.5296 0.1632 + 162ALA O 2118 8.350 4.611 6.841 -0.7501 0.8725 0.3593 + 163VAL N 2119 8.533 4.497 6.902 -0.0635 -0.2390 0.6030 + 163VAL HN 2120 8.586 4.439 6.963 -0.6629 -0.7388 0.6580 + 163VAL CA 2121 8.591 4.500 6.769 -0.3330 -0.1144 -0.0709 + 163VAL HA 2122 8.590 4.604 6.741 -0.6139 0.5023 2.0816 + 163VAL CB 2123 8.737 4.453 6.752 -0.1942 -0.0857 0.7088 + 163VAL HB 2124 8.797 4.508 6.828 -0.7501 0.8946 0.4556 + 163VAL CG1 2125 8.763 4.299 6.763 0.1958 -0.1880 -0.9220 + 163VAL HG11 2126 8.690 4.232 6.713 2.7146 -2.6687 -1.5229 + 163VAL HG12 2127 8.777 4.278 6.871 0.0455 0.1155 -0.8428 + 163VAL HG13 2128 8.865 4.272 6.728 0.4548 -0.2947 -0.1050 + 163VAL CG2 2129 8.794 4.504 6.623 -0.5425 -0.3394 -0.1855 + 163VAL HG21 2130 8.732 4.464 6.540 -0.9022 0.7531 -0.4598 + 163VAL HG22 2131 8.903 4.481 6.628 -0.5618 -0.1212 1.6223 + 163VAL HG23 2132 8.780 4.614 6.615 -2.4712 -0.6096 -1.1196 + 163VAL C 2133 8.502 4.418 6.674 0.6985 0.1375 -1.0626 + 163VAL O 2134 8.474 4.465 6.561 -0.0399 -0.1616 0.3071 + 164GLY N 2135 8.439 4.307 6.724 0.2323 0.0940 0.7620 + 164GLY HN 2136 8.470 4.288 6.817 1.5538 1.8788 0.7270 + 164GLY CA 2137 8.336 4.222 6.663 0.4368 -0.8727 0.4232 + 164GLY HA1 2138 8.307 4.154 6.741 -0.0454 0.1817 1.1821 + 164GLY HA2 2139 8.374 4.183 6.570 -2.6862 -1.0962 -0.8978 + 164GLY C 2140 8.201 4.294 6.634 -0.3919 0.0934 0.4933 + 164GLY O 2141 8.152 4.308 6.519 0.3807 -0.3750 0.1430 + 165ALA N 2142 8.136 4.348 6.736 0.2452 -0.4169 -0.6192 + 165ALA HN 2143 8.173 4.335 6.827 1.6565 0.5444 -1.0340 + 165ALA CA 2144 8.022 4.438 6.734 -0.0586 0.2553 0.0631 + 165ALA HA 2145 7.929 4.388 6.710 0.3817 -0.4913 -0.0898 + 165ALA CB 2146 8.016 4.494 6.877 -0.2154 0.0205 0.0701 + 165ALA HB1 2147 7.978 4.407 6.936 -1.1631 -0.8955 -1.8058 + 165ALA HB2 2148 7.943 4.576 6.892 0.1025 0.1057 1.2259 + 165ALA HB3 2149 8.118 4.521 6.910 0.5892 1.1357 -3.0224 + 165ALA C 2150 8.029 4.561 6.634 0.1304 -0.0896 0.5477 + 165ALA O 2151 7.937 4.580 6.556 -0.5909 -0.8058 -0.0098 + 166GLU N 2152 8.145 4.631 6.628 -0.1760 0.6843 -0.1664 + 166GLU HN 2153 8.217 4.616 6.695 -1.6955 -1.1571 1.1670 + 166GLU CA 2154 8.172 4.731 6.524 0.5164 0.0265 0.3887 + 166GLU HA 2155 8.096 4.807 6.516 -0.7275 -1.4078 -4.2903 + 166GLU CB 2156 8.299 4.814 6.548 -0.4020 -0.1074 0.0106 + 166GLU HB1 2157 8.321 4.869 6.454 2.0054 -2.6331 -1.0625 + 166GLU HB2 2158 8.392 4.758 6.574 0.2014 1.5101 1.5311 + 166GLU CG 2159 8.283 4.929 6.659 0.7153 0.1656 0.4436 + 166GLU HG1 2160 8.384 4.975 6.664 1.6896 -1.6997 -0.8873 + 166GLU HG2 2161 8.255 4.878 6.754 -1.5141 -1.0418 -0.7712 + 166GLU CD 2162 8.170 5.029 6.631 -0.0947 -0.1378 0.1532 + 166GLU OE1 2163 8.194 5.090 6.520 -0.3852 -0.3148 0.3429 + 166GLU OE2 2164 8.070 5.043 6.703 -0.8639 0.3498 0.1580 + 166GLU C 2165 8.181 4.675 6.387 1.0310 0.0076 0.9100 + 166GLU O 2166 8.136 4.740 6.292 0.5739 -0.4442 -0.5254 + 167ILE N 2167 8.247 4.558 6.374 0.7284 0.1678 0.1518 + 167ILE HN 2168 8.283 4.506 6.451 1.9371 -1.8986 -1.7048 + 167ILE CA 2169 8.261 4.492 6.248 0.2945 0.4739 0.6429 + 167ILE HA 2170 8.304 4.569 6.186 -0.4904 -0.8730 -1.6798 + 167ILE CB 2171 8.360 4.367 6.265 0.4538 -0.5356 -0.3962 + 167ILE HB 2172 8.345 4.320 6.364 -0.7693 -0.4502 -0.5262 + 167ILE CG2 2173 8.326 4.266 6.150 -0.4336 0.0880 -0.4956 + 167ILE HG21 2174 8.348 4.324 6.057 -1.5894 -0.0575 -0.8752 + 167ILE HG22 2175 8.220 4.236 6.163 0.2249 -1.0243 3.5065 + 167ILE HG23 2176 8.386 4.173 6.153 -2.0291 -0.9739 0.0423 + 167ILE CG1 2177 8.502 4.411 6.253 -0.1482 0.5845 0.0716 + 167ILE HG11 2178 8.508 4.500 6.320 -1.7419 -0.5614 1.8515 + 167ILE HG12 2179 8.515 4.451 6.150 -2.0782 -0.1588 -0.5164 + 167ILE CD 2180 8.596 4.305 6.302 0.3787 0.2657 0.7065 + 167ILE HD1 2181 8.703 4.336 6.293 0.1006 1.2091 0.5715 + 167ILE HD2 2182 8.581 4.206 6.255 1.0706 0.4053 0.1768 + 167ILE HD3 2183 8.588 4.291 6.412 -1.2040 1.9607 0.8511 + 167ILE C 2184 8.126 4.456 6.177 -1.1485 -0.1760 0.0117 + 167ILE O 2185 8.095 4.502 6.070 -0.2091 0.0352 0.4522 + 168ILE N 2186 8.037 4.381 6.253 0.1750 -0.1928 0.5479 + 168ILE HN 2187 8.062 4.349 6.344 -1.9700 -1.0751 0.8787 + 168ILE CA 2188 7.906 4.351 6.204 0.6034 0.2250 0.3939 + 168ILE HA 2189 7.922 4.309 6.106 2.7416 -0.8160 1.1419 + 168ILE CB 2190 7.824 4.250 6.291 -0.3553 0.2065 0.0205 + 168ILE HB 2191 7.884 4.157 6.287 0.3675 0.6351 0.6666 + 168ILE CG2 2192 7.808 4.296 6.435 0.5624 0.4564 0.2424 + 168ILE HG21 2193 7.772 4.207 6.491 0.2979 -0.1951 -0.9343 + 168ILE HG22 2194 7.729 4.375 6.437 2.1354 2.2613 -2.2441 + 168ILE HG23 2195 7.903 4.332 6.480 1.1283 -0.8489 0.1293 + 168ILE CG1 2196 7.681 4.217 6.242 0.0871 -0.2016 0.3765 + 168ILE HG11 2197 7.626 4.314 6.245 0.6555 0.1917 -0.9302 + 168ILE HG12 2198 7.635 4.147 6.315 2.0049 -1.2149 0.6600 + 168ILE CD 2199 7.683 4.149 6.099 -0.5742 -0.5589 -1.3144 + 168ILE HD1 2200 7.699 4.227 6.022 -1.0976 -0.1192 -0.9900 + 168ILE HD2 2201 7.580 4.106 6.094 -0.8050 -0.1507 -0.3589 + 168ILE HD3 2202 7.757 4.066 6.098 -0.1222 -0.1612 -1.2059 + 168ILE C 2203 7.821 4.481 6.183 -0.1385 0.2826 -0.0503 + 168ILE O 2204 7.742 4.489 6.092 -0.3932 -0.3023 0.0099 + 169GLY N 2205 7.835 4.577 6.273 0.3792 -0.0935 -0.1707 + 169GLY HN 2206 7.887 4.565 6.358 1.2149 1.7268 -0.3706 + 169GLY CA 2207 7.762 4.699 6.264 -0.0708 -0.1040 0.3855 + 169GLY HA1 2208 7.784 4.758 6.351 -1.9443 0.5549 0.4600 + 169GLY HA2 2209 7.655 4.681 6.265 -0.5130 1.8182 -2.1701 + 169GLY C 2210 7.801 4.779 6.138 0.2197 0.7984 0.0581 + 169GLY O 2211 7.716 4.823 6.056 -0.2693 0.0913 -0.0291 + 170THR N 2212 7.931 4.794 6.109 0.3666 -0.6576 -0.0322 + 170THR HN 2213 8.000 4.761 6.173 0.0075 -0.0385 0.7002 + 170THR CA 2214 7.973 4.861 5.988 -0.2921 0.2998 0.1799 + 170THR HA 2215 7.923 4.955 5.971 -0.1334 0.2627 -0.5006 + 170THR CB 2216 8.120 4.894 5.998 -0.4360 0.7362 -0.1436 + 170THR HB 2217 8.186 4.805 5.988 -1.3698 -0.2755 2.0916 + 170THR OG1 2218 8.159 4.969 6.117 -0.4247 1.0115 0.3608 + 170THR HG1 2219 8.167 4.898 6.181 0.3043 -0.3765 -1.1983 + 170THR CG2 2220 8.153 4.982 5.878 0.5072 -0.1726 -0.1110 + 170THR HG21 2221 8.137 4.930 5.781 -0.9711 0.0403 -0.0023 + 170THR HG22 2222 8.257 5.018 5.892 0.1199 0.0393 2.7578 + 170THR HG23 2223 8.085 5.070 5.875 0.5122 -0.1944 -1.8521 + 170THR C 2224 7.951 4.780 5.852 0.0818 1.1662 -0.2637 + 170THR O 2225 7.925 4.833 5.744 -0.9002 0.0467 -0.2243 + 171PHE N 2226 7.943 4.650 5.867 0.6057 1.0154 -0.3493 + 171PHE HN 2227 7.979 4.607 5.950 0.2081 -0.7857 -1.0804 + 171PHE CA 2228 7.889 4.560 5.765 -0.2226 0.0206 -0.4896 + 171PHE HA 2229 7.956 4.580 5.683 1.3863 -0.9538 0.5272 + 171PHE CB 2230 7.900 4.417 5.823 0.8780 0.5419 0.4370 + 171PHE HB1 2231 7.820 4.400 5.898 -0.7272 1.7793 -0.9037 + 171PHE HB2 2232 7.999 4.411 5.874 -0.0998 -0.0621 2.3495 + 171PHE CG 2233 7.876 4.309 5.719 0.2212 0.0438 -0.5870 + 171PHE CD1 2234 7.979 4.262 5.642 0.1315 0.5471 0.9574 + 171PHE HD1 2235 8.075 4.310 5.644 0.7499 -0.6371 0.3973 + 171PHE CE1 2236 7.955 4.154 5.558 -0.7775 0.0625 -0.0867 + 171PHE HE1 2237 8.034 4.128 5.489 0.0303 2.0522 0.0017 + 171PHE CZ 2238 7.828 4.094 5.549 -0.3998 0.1976 0.4958 + 171PHE HZ 2239 7.800 4.019 5.476 0.2360 0.2519 0.1898 + 171PHE CD2 2240 7.749 4.249 5.711 0.4699 0.2322 0.2986 + 171PHE HD2 2241 7.668 4.275 5.777 -0.4978 -2.5071 0.3240 + 171PHE CE2 2242 7.726 4.137 5.629 0.1665 -0.6859 -0.4647 + 171PHE HE2 2243 7.625 4.101 5.616 0.0551 -0.0918 -1.3521 + 171PHE C 2244 7.748 4.583 5.730 -0.0152 -0.2449 0.6841 + 171PHE O 2245 7.714 4.605 5.612 0.2528 -0.4088 0.4404 + 172VAL N 2246 7.662 4.597 5.832 -0.2281 -0.0287 -0.1781 + 172VAL HN 2247 7.697 4.577 5.923 0.4966 -1.1715 -0.6782 + 172VAL CA 2248 7.514 4.628 5.812 0.1486 -0.0711 0.4177 + 172VAL HA 2249 7.480 4.553 5.742 0.2482 0.7977 -0.5788 + 172VAL CB 2250 7.427 4.628 5.943 1.1439 -0.4116 0.0736 + 172VAL HB 2251 7.476 4.686 6.024 -0.6199 -0.1901 1.0537 + 172VAL CG1 2252 7.280 4.669 5.916 -0.0176 -0.1943 0.2665 + 172VAL HG11 2253 7.279 4.771 5.872 -3.7261 0.2140 0.9718 + 172VAL HG12 2254 7.213 4.660 6.004 -0.4686 -1.9559 -0.2026 + 172VAL HG13 2255 7.227 4.607 5.841 -0.1049 1.4993 -1.1237 + 172VAL CG2 2256 7.419 4.483 5.968 0.0523 -0.2707 -0.4770 + 172VAL HG21 2257 7.355 4.470 6.058 -0.3621 2.4803 -0.2895 + 172VAL HG22 2258 7.521 4.449 5.997 -0.3952 -1.0660 0.1971 + 172VAL HG23 2259 7.365 4.434 5.883 -1.2750 1.5278 -0.7205 + 172VAL C 2260 7.493 4.757 5.740 -0.3560 0.7397 -0.0572 + 172VAL O 2261 7.438 4.758 5.631 -0.4126 0.0334 0.1688 + 173LEU N 2262 7.556 4.866 5.791 0.1501 0.2638 0.2590 + 173LEU HN 2263 7.608 4.859 5.876 -0.2304 -0.3928 0.4415 + 173LEU CA 2264 7.562 4.987 5.707 -0.6257 1.0192 -0.2610 + 173LEU HA 2265 7.465 5.036 5.708 -0.4720 1.4856 3.1705 + 173LEU CB 2266 7.653 5.086 5.785 0.1087 -0.1796 -0.1852 + 173LEU HB1 2267 7.749 5.034 5.808 -1.0986 -2.5091 -0.0987 + 173LEU HB2 2268 7.608 5.107 5.884 -0.3571 -1.4806 -0.0987 + 173LEU CG 2269 7.679 5.226 5.731 0.3544 -0.3093 1.0789 + 173LEU HG 2270 7.740 5.239 5.639 0.5733 1.6718 1.4628 + 173LEU CD1 2271 7.540 5.290 5.691 0.2013 0.5914 -0.5396 + 173LEU HD11 2272 7.548 5.399 5.668 -1.5493 0.7351 -0.6441 + 173LEU HD12 2273 7.462 5.281 5.770 0.6140 -0.2145 -0.2194 + 173LEU HD13 2274 7.497 5.248 5.598 -0.4775 2.7571 -1.2755 + 173LEU CD2 2275 7.756 5.311 5.827 0.1229 -0.6005 -0.1905 + 173LEU HD21 2276 7.705 5.313 5.925 -2.7493 2.0643 -1.5707 + 173LEU HD22 2277 7.764 5.416 5.791 -0.7226 -0.6289 -0.4859 + 173LEU HD23 2278 7.851 5.263 5.858 -1.1586 -1.1086 3.3450 + 173LEU C 2279 7.622 4.990 5.568 0.2903 0.1862 0.6170 + 173LEU O 2280 7.555 5.041 5.472 -0.0225 -0.5425 -0.2611 + 174VAL N 2281 7.752 4.937 5.547 -0.4094 -0.1941 -0.3725 + 174VAL HN 2282 7.792 4.897 5.630 0.9780 1.7238 -0.0598 + 174VAL CA 2283 7.821 4.924 5.423 0.3046 0.1573 0.5832 + 174VAL HA 2284 7.828 5.018 5.371 1.1096 -0.4231 -0.3878 + 174VAL CB 2285 7.962 4.879 5.429 0.1788 0.1517 0.6119 + 174VAL HB 2286 7.966 4.785 5.489 -1.7775 0.6274 1.5814 + 174VAL CG1 2287 8.022 4.854 5.290 0.8950 0.8885 -0.2952 + 174VAL HG11 2288 7.993 4.759 5.241 2.1638 0.6524 -0.6029 + 174VAL HG12 2289 8.128 4.824 5.302 0.8213 1.2791 1.5549 + 174VAL HG13 2290 8.015 4.939 5.218 -1.8075 1.1881 0.1908 + 174VAL CG2 2291 8.042 4.992 5.499 -0.6933 -0.6235 -0.2670 + 174VAL HG21 2292 8.005 5.015 5.601 -0.1510 0.5219 -0.3106 + 174VAL HG22 2293 8.042 5.078 5.429 2.7728 -0.5349 -0.3756 + 174VAL HG23 2294 8.147 4.958 5.512 -1.1297 -1.0888 2.8180 + 174VAL C 2295 7.744 4.838 5.321 0.8757 0.0554 -0.0042 + 174VAL O 2296 7.727 4.870 5.204 0.5057 0.5336 -0.0580 + 175TYR N 2297 7.684 4.727 5.361 0.1285 -0.1004 -0.8098 + 175TYR HN 2298 7.705 4.692 5.452 0.2691 0.7505 -0.5037 + 175TYR CA 2299 7.600 4.647 5.277 0.7027 -0.3582 0.1153 + 175TYR HA 2300 7.659 4.618 5.191 -0.4120 0.6291 -1.0276 + 175TYR CB 2301 7.560 4.513 5.355 -0.5056 0.8663 -0.1428 + 175TYR HB1 2302 7.501 4.539 5.446 -1.7893 -1.6783 -0.1743 + 175TYR HB2 2303 7.653 4.457 5.381 -1.9357 -1.6265 -0.0644 + 175TYR CG 2304 7.469 4.417 5.289 0.8438 0.7188 0.3377 + 175TYR CD1 2305 7.447 4.403 5.152 -0.1890 -0.4726 0.1846 + 175TYR HD1 2306 7.497 4.479 5.095 -1.7600 0.0070 -0.6146 + 175TYR CE1 2307 7.344 4.319 5.097 0.6109 0.6954 0.2358 + 175TYR HE1 2308 7.332 4.321 4.990 -2.0232 0.2355 0.4529 + 175TYR CZ 2309 7.274 4.236 5.182 -0.3058 0.4814 0.3110 + 175TYR OH 2310 7.176 4.156 5.121 0.2100 -0.3947 0.2322 + 175TYR HH 2311 7.171 4.184 5.030 3.0188 -0.1546 0.0469 + 175TYR CD2 2312 7.395 4.327 5.373 -0.0461 0.3581 -0.1399 + 175TYR HD2 2313 7.401 4.327 5.481 -0.4893 3.0922 -0.0438 + 175TYR CE2 2314 7.300 4.233 5.315 0.2834 -0.3341 -0.0561 + 175TYR HE2 2315 7.245 4.166 5.380 1.3919 0.8093 2.1471 + 175TYR C 2316 7.482 4.726 5.230 0.5739 0.5009 -0.2170 + 175TYR O 2317 7.446 4.727 5.112 -0.8723 0.4762 0.1685 + 176THR N 2318 7.410 4.801 5.316 -0.2364 0.3149 -0.3097 + 176THR HN 2319 7.440 4.799 5.412 3.8735 2.0432 -1.3336 + 176THR CA 2320 7.307 4.894 5.282 -0.2994 -0.3181 0.4769 + 176THR HA 2321 7.231 4.842 5.225 -0.3440 2.0736 -1.7982 + 176THR CB 2322 7.239 4.960 5.399 -0.0545 -0.4443 0.2526 + 176THR HB 2323 7.313 5.031 5.441 -1.2896 1.5314 -0.7151 + 176THR OG1 2324 7.199 4.862 5.494 0.2139 0.9130 -0.4796 + 176THR HG1 2325 7.274 4.834 5.547 -2.1847 -0.4902 2.4685 + 176THR CG2 2326 7.114 5.049 5.362 -0.4031 -0.0912 -0.5310 + 176THR HG21 2327 7.042 4.982 5.310 -1.0400 0.7358 -0.7218 + 176THR HG22 2328 7.132 5.145 5.309 1.4906 1.0852 2.0067 + 176THR HG23 2329 7.068 5.095 5.452 -0.2543 -0.8481 -0.0524 + 176THR C 2330 7.351 5.001 5.186 -0.6583 1.4537 -0.0629 + 176THR O 2331 7.280 5.036 5.091 -0.2317 0.3730 -0.6915 + 177VAL N 2332 7.471 5.056 5.201 -0.0024 0.7832 0.7749 + 177VAL HN 2333 7.520 5.031 5.285 3.0504 -0.7345 -1.2562 + 177VAL CA 2334 7.529 5.145 5.105 0.0810 -0.6288 -1.5314 + 177VAL HA 2335 7.460 5.227 5.095 -0.9493 -1.0340 1.3973 + 177VAL CB 2336 7.658 5.204 5.164 -0.3685 0.2868 -0.0234 + 177VAL HB 2337 7.705 5.120 5.220 -0.5455 1.0927 1.3689 + 177VAL CG1 2338 7.762 5.250 5.059 0.6436 -0.5642 -0.4083 + 177VAL HG11 2339 7.839 5.305 5.116 0.6226 -0.3602 -0.5759 + 177VAL HG12 2340 7.722 5.323 4.986 2.8402 0.7099 -0.4123 + 177VAL HG13 2341 7.813 5.170 5.001 1.1121 1.3769 -2.8372 + 177VAL CG2 2342 7.626 5.302 5.275 0.4134 -0.5767 -0.0814 + 177VAL HG21 2343 7.577 5.390 5.228 -0.2468 -1.3218 -0.7993 + 177VAL HG22 2344 7.715 5.336 5.334 -1.2842 1.8386 1.2712 + 177VAL HG23 2345 7.555 5.252 5.344 -0.2416 0.4802 0.0343 + 177VAL C 2346 7.554 5.091 4.968 -0.0652 -0.1356 0.2684 + 177VAL O 2347 7.513 5.149 4.871 0.4234 0.1246 -0.2161 + 178PHE N 2348 7.611 4.967 4.966 -0.5967 -0.3452 0.2424 + 178PHE HN 2349 7.645 4.938 5.055 -0.0610 0.1035 0.1900 + 178PHE CA 2350 7.638 4.892 4.843 -0.4512 -0.2110 0.3900 + 178PHE HA 2351 7.695 4.954 4.775 -1.0217 0.4076 0.4647 + 178PHE CB 2352 7.713 4.760 4.845 0.8496 0.4476 -0.1252 + 178PHE HB1 2353 7.682 4.700 4.756 -0.6747 -0.9458 1.2821 + 178PHE HB2 2354 7.678 4.695 4.928 -0.4203 1.8433 0.4844 + 178PHE CG 2355 7.861 4.781 4.830 0.2526 0.2874 -0.6189 + 178PHE CD1 2356 7.932 4.740 4.714 -0.3501 -0.3097 0.0859 + 178PHE HD1 2357 7.875 4.689 4.639 3.0857 -3.7642 -0.5044 + 178PHE CE1 2358 8.078 4.751 4.706 -0.1610 -0.4418 0.6262 + 178PHE HE1 2359 8.125 4.725 4.612 -0.2811 3.6316 -0.7382 + 178PHE CZ 2360 8.143 4.818 4.810 -0.1901 -1.0541 0.2136 + 178PHE HZ 2361 8.249 4.839 4.801 -0.6322 0.9202 -1.0250 + 178PHE CD2 2362 7.930 4.846 4.928 -0.2841 0.1415 0.1710 + 178PHE HD2 2363 7.884 4.896 5.012 -0.1380 2.1636 -0.8902 + 178PHE CE2 2364 8.074 4.870 4.912 1.3469 -0.5172 -0.2048 + 178PHE HE2 2365 8.121 4.924 4.993 -0.5192 -0.3489 0.8396 + 178PHE C 2366 7.510 4.876 4.762 -0.1459 0.2771 0.0812 + 178PHE O 2367 7.514 4.880 4.639 0.3424 0.5946 -0.5535 + 179SER N 2368 7.399 4.854 4.832 0.1781 -0.2689 0.3025 + 179SER HN 2369 7.410 4.857 4.931 -0.5367 0.3907 0.3726 + 179SER CA 2370 7.271 4.829 4.778 1.1952 -0.1881 0.6358 + 179SER HA 2371 7.274 4.777 4.684 -1.6769 2.4266 -1.0592 + 179SER CB 2372 7.175 4.761 4.885 -0.2018 -0.1166 -0.5011 + 179SER HB1 2373 7.071 4.762 4.848 -0.7152 -0.7253 0.8565 + 179SER HB2 2374 7.183 4.810 4.984 1.9264 -0.7660 -0.2881 + 179SER OG 2375 7.219 4.623 4.900 0.7177 -0.2288 0.5480 + 179SER HG1 2376 7.256 4.619 4.989 0.4836 0.2462 0.6699 + 179SER C 2377 7.204 4.959 4.734 0.1886 -0.4011 -0.3032 + 179SER O 2378 7.104 4.957 4.664 -0.0854 0.2250 0.4607 + 180ALA N 2379 7.251 5.074 4.777 -0.0235 0.1593 -0.6106 + 180ALA HN 2380 7.322 5.079 4.847 0.4687 0.8175 -1.1446 + 180ALA CA 2381 7.193 5.202 4.747 1.0712 0.1668 1.0872 + 180ALA HA 2382 7.090 5.193 4.718 1.6869 -1.5858 -0.7857 + 180ALA CB 2383 7.182 5.288 4.868 -1.5453 0.1334 -0.0573 + 180ALA HB1 2384 7.148 5.392 4.851 -1.2014 0.0004 -1.6585 + 180ALA HB2 2385 7.282 5.287 4.918 -1.0199 -2.8846 -0.9735 + 180ALA HB3 2386 7.113 5.246 4.944 0.3007 -0.4876 1.3502 + 180ALA C 2387 7.277 5.277 4.641 0.0009 -0.5431 0.1131 + 180ALA O 2388 7.230 5.380 4.596 0.0872 -0.3596 0.1631 + 181THR N 2389 7.395 5.228 4.599 0.4030 0.7205 -0.0747 + 181THR HN 2390 7.430 5.141 4.632 0.3132 0.6474 -0.1740 + 181THR CA 2391 7.472 5.291 4.491 0.0334 0.1565 1.0477 + 181THR HA 2392 7.480 5.394 4.524 3.0733 -0.3562 2.2277 + 181THR CB 2393 7.612 5.241 4.468 -0.2607 0.4437 0.5862 + 181THR HB 2394 7.649 5.266 4.366 -2.5521 0.8376 -0.2042 + 181THR OG1 2395 7.618 5.096 4.482 -0.2533 -0.4866 -0.1554 + 181THR HG1 2396 7.541 5.063 4.435 -0.1743 1.4824 -1.7835 + 181THR CG2 2397 7.711 5.283 4.579 -0.0297 -0.0721 -0.2551 + 181THR HG21 2398 7.818 5.272 4.550 0.6884 -1.6968 2.6164 + 181THR HG22 2399 7.706 5.220 4.670 0.9437 0.3582 0.1165 + 181THR HG23 2400 7.705 5.392 4.600 1.8478 0.0826 -0.3620 + 181THR C 2401 7.392 5.281 4.352 -0.3590 -1.1271 -0.1272 + 181THR O 2402 7.330 5.183 4.321 0.2542 -0.0666 -0.3684 + 182ASP N 2403 7.404 5.389 4.268 -0.0683 0.2560 -0.3277 + 182ASP HN 2404 7.437 5.478 4.297 -0.3869 -0.0391 1.0249 + 182ASP CA 2405 7.348 5.371 4.128 0.0649 -0.3203 -0.1777 + 182ASP HA 2406 7.257 5.313 4.131 -0.8715 1.0209 -1.2246 + 182ASP CB 2407 7.298 5.506 4.068 0.4882 -0.6394 0.1016 + 182ASP HB1 2408 7.377 5.561 4.012 -0.9333 -0.3063 -1.6670 + 182ASP HB2 2409 7.258 5.565 4.153 1.1231 1.7850 -1.1777 + 182ASP CG 2410 7.185 5.494 3.964 -0.2444 0.3873 0.3223 + 182ASP OD1 2411 7.208 5.445 3.851 -0.4205 -0.6478 0.3054 + 182ASP OD2 2412 7.071 5.516 4.008 -0.6896 0.2703 0.3669 + 182ASP C 2413 7.446 5.307 4.029 -0.3777 0.0356 0.0210 + 182ASP O 2414 7.556 5.362 4.022 0.3983 0.2124 -0.3641 + 183PRO N 2415 7.423 5.200 3.953 -0.6495 0.3745 0.2041 + 183PRO CD 2416 7.290 5.145 3.941 0.2926 0.0195 0.4083 + 183PRO HD1 2417 7.234 5.209 3.870 1.5195 0.0329 -0.5819 + 183PRO HD2 2418 7.237 5.122 4.036 -0.0480 -3.2567 -0.4457 + 183PRO CA 2419 7.511 5.149 3.842 0.0619 -0.0889 -1.1451 + 183PRO HA 2420 7.609 5.120 3.879 0.0830 -0.7310 -1.6753 + 183PRO CB 2421 7.431 5.031 3.783 0.3016 0.2673 -0.2449 + 183PRO HB1 2422 7.491 4.938 3.794 0.0157 0.2397 1.4162 + 183PRO HB2 2423 7.414 5.053 3.676 -1.4796 -0.7935 -0.2101 + 183PRO CG 2424 7.302 5.011 3.861 -0.2192 -0.1425 -0.7949 + 183PRO HG1 2425 7.212 4.981 3.804 -1.2786 1.1420 0.1524 + 183PRO HG2 2426 7.305 4.937 3.945 -0.2168 -0.3941 -1.0143 + 183PRO C 2427 7.541 5.253 3.740 -0.2778 -0.5460 0.3029 + 183PRO O 2428 7.638 5.237 3.667 -0.1015 0.0695 -0.0479 + 184LYS N 2429 7.463 5.359 3.724 0.4681 -1.2711 0.2876 + 184LYS HN 2430 7.382 5.377 3.779 1.7440 -1.1061 2.2112 + 184LYS CA 2431 7.479 5.448 3.609 -0.5911 0.2411 -0.0572 + 184LYS HA 2432 7.552 5.412 3.538 0.0153 -1.1935 1.2440 + 184LYS CB 2433 7.352 5.451 3.531 -0.4198 -0.1190 0.3562 + 184LYS HB1 2434 7.357 5.522 3.445 -3.8394 -0.4397 -0.2416 + 184LYS HB2 2435 7.270 5.480 3.600 -0.7880 2.3406 -0.9932 + 184LYS CG 2436 7.311 5.312 3.462 -0.5004 -0.6977 0.7515 + 184LYS HG1 2437 7.206 5.335 3.434 -0.4790 0.6763 1.7122 + 184LYS HG2 2438 7.304 5.230 3.537 -2.3287 -1.0175 0.2779 + 184LYS CD 2439 7.385 5.272 3.346 -0.1048 0.8266 0.4485 + 184LYS HD1 2440 7.495 5.267 3.362 0.3483 -0.3293 -2.4215 + 184LYS HD2 2441 7.368 5.336 3.258 0.7456 0.4401 -0.0098 + 184LYS CE 2442 7.347 5.128 3.304 -0.1196 0.1848 0.4069 + 184LYS HE1 2443 7.376 5.064 3.390 -1.9224 -0.1455 0.8130 + 184LYS HE2 2444 7.407 5.093 3.217 -0.4129 -0.5416 0.4838 + 184LYS NZ 2445 7.206 5.110 3.285 0.4514 0.1872 0.3015 + 184LYS HZ1 2446 7.201 5.044 3.205 1.1008 0.2196 0.2350 + 184LYS HZ2 2447 7.153 5.196 3.259 0.2961 -0.0044 -0.0346 + 184LYS HZ3 2448 7.157 5.064 3.364 1.0094 -4.2264 -1.6289 + 184LYS C 2449 7.499 5.596 3.651 0.2727 -0.1026 0.3754 + 184LYS O 2450 7.598 5.660 3.617 -0.1795 0.1841 -0.4058 + 185ARG N 2451 7.400 5.646 3.733 -0.4112 0.4623 0.0296 + 185ARG HN 2452 7.332 5.583 3.770 0.7331 -1.5281 -1.0606 + 185ARG CA 2453 7.393 5.782 3.780 -0.1304 0.3977 0.7279 + 185ARG HA 2454 7.396 5.849 3.695 -1.0302 1.9838 1.9035 + 185ARG CB 2455 7.244 5.802 3.833 -0.6045 -0.4205 0.2798 + 185ARG HB1 2456 7.227 5.909 3.858 -0.4982 -0.0611 -1.1178 + 185ARG HB2 2457 7.240 5.762 3.937 2.6678 0.6362 0.9537 + 185ARG CG 2458 7.145 5.751 3.730 0.4453 -0.6796 -0.7374 + 185ARG HG1 2459 7.149 5.640 3.732 0.1214 -0.6927 0.9487 + 185ARG HG2 2460 7.176 5.788 3.630 1.0527 1.1494 0.0933 + 185ARG CD 2461 6.993 5.795 3.757 -0.2922 -0.0555 -0.5788 + 185ARG HD1 2462 6.929 5.765 3.672 1.3861 2.0641 -2.7362 + 185ARG HD2 2463 6.994 5.905 3.776 1.1715 -0.6158 3.6681 + 185ARG NE 2464 6.933 5.727 3.882 -0.7700 0.0544 1.1617 + 185ARG HE 2465 6.990 5.651 3.914 -1.8438 -1.7811 -0.9272 + 185ARG CZ 2466 6.806 5.725 3.915 -0.2464 -0.4674 0.5452 + 185ARG NH1 2467 6.712 5.788 3.846 -0.3024 0.3258 0.1414 + 185ARG HH11 2468 6.734 5.858 3.779 -0.2346 -0.9452 -1.2285 + 185ARG HH12 2469 6.626 5.783 3.897 -0.2806 -0.7084 0.1147 + 185ARG NH2 2470 6.760 5.669 4.024 -0.2756 -0.9875 -0.0093 + 185ARG HH21 2471 6.664 5.684 4.047 -0.2070 -0.8678 0.1985 + 185ARG HH22 2472 6.828 5.664 4.097 -0.5922 -1.4442 0.2562 + 185ARG C 2473 7.503 5.816 3.871 0.2083 0.2785 -0.1840 + 185ARG O 2474 7.553 5.739 3.955 -0.0382 0.2049 -0.0587 + 186SER N 2475 7.551 5.940 3.869 0.1886 -0.6497 -0.2625 + 186SER HN 2476 7.493 6.003 3.819 -1.6031 0.3884 2.8660 + 186SER CA 2477 7.682 5.975 3.925 -0.1675 0.5851 -0.0722 + 186SER HA 2478 7.688 5.921 4.019 1.5460 0.8511 0.0078 + 186SER CB 2479 7.811 5.948 3.832 -0.0350 -0.0230 -0.3431 + 186SER HB1 2480 7.856 5.852 3.866 -1.5959 -0.2002 1.3622 + 186SER HB2 2481 7.893 6.021 3.844 1.6353 -2.0701 1.5535 + 186SER OG 2482 7.780 5.927 3.694 0.1833 0.3502 -0.5334 + 186SER HG1 2483 7.749 5.836 3.686 2.8330 -0.4867 -2.7286 + 186SER C 2484 7.700 6.120 3.967 0.4983 -0.0782 -0.3222 + 186SER O 2485 7.618 6.209 3.935 -0.0462 -0.7583 0.1584 + 187ALA N 2486 7.804 6.147 4.050 0.2862 -0.2354 1.0661 + 187ALA HN 2487 7.854 6.070 4.087 -0.1391 0.2503 2.7451 + 187ALA CA 2488 7.848 6.277 4.094 -0.4022 0.4548 0.2468 + 187ALA HA 2489 7.761 6.313 4.147 0.8854 -0.2422 3.0251 + 187ALA CB 2490 7.961 6.274 4.192 0.2270 -0.8021 0.0080 + 187ALA HB1 2491 7.924 6.233 4.288 0.1543 -0.1127 0.2802 + 187ALA HB2 2492 7.998 6.374 4.224 0.0652 -0.3037 -1.2847 + 187ALA HB3 2493 8.043 6.204 4.166 2.2209 0.4253 2.4610 + 187ALA C 2494 7.876 6.369 3.973 0.3188 -0.6134 -0.6328 + 187ALA O 2495 7.915 6.324 3.865 0.3828 0.3089 -0.8796 + 188ARG N 2496 7.859 6.499 3.983 0.8990 0.2143 -0.4745 + 188ARG HN 2497 7.808 6.517 4.067 -1.4078 -3.4702 -0.8846 + 188ARG CA 2498 7.904 6.597 3.887 -0.0629 0.5551 0.3111 + 188ARG HA 2499 7.842 6.582 3.800 0.5528 -1.7014 0.1990 + 188ARG CB 2500 7.859 6.742 3.925 -0.4411 -0.3406 0.3214 + 188ARG HB1 2501 7.923 6.784 4.005 -0.5408 0.2884 0.0780 + 188ARG HB2 2502 7.761 6.736 3.977 -0.7154 0.6306 -0.0534 + 188ARG CG 2503 7.835 6.831 3.798 0.3486 -1.1674 -0.2801 + 188ARG HG1 2504 7.756 6.788 3.732 2.0411 -1.9513 -1.9055 + 188ARG HG2 2505 7.928 6.840 3.737 -0.9105 0.8551 -2.0354 + 188ARG CD 2506 7.789 6.972 3.827 0.4901 -0.3843 -0.6290 + 188ARG HD1 2507 7.692 6.960 3.880 0.1333 1.2325 -0.8615 + 188ARG HD2 2508 7.778 7.026 3.731 2.1456 0.1606 -0.5425 + 188ARG NE 2509 7.888 7.043 3.916 0.0619 -0.3276 0.1045 + 188ARG HE 2510 7.986 7.038 3.901 0.2297 0.5665 0.8037 + 188ARG CZ 2511 7.852 7.126 4.010 -0.4420 1.0016 0.4930 + 188ARG NH1 2512 7.734 7.175 4.019 0.3348 -0.1813 0.1161 + 188ARG HH11 2513 7.665 7.148 3.951 0.1517 -0.1428 0.2873 + 188ARG HH12 2514 7.720 7.257 4.074 -0.6667 -0.5648 0.4517 + 188ARG NH2 2515 7.956 7.172 4.080 0.5981 -0.2646 -0.1117 + 188ARG HH21 2516 8.048 7.158 4.045 0.3005 0.4952 -1.2565 + 188ARG HH22 2517 7.943 7.261 4.125 -5.6338 -0.5826 -0.3985 + 188ARG C 2518 8.053 6.583 3.847 -0.6111 0.8288 -0.2381 + 188ARG O 2519 8.143 6.557 3.927 -0.1375 -0.0256 0.3354 + 189ASP N 2520 8.090 6.588 3.717 0.1279 0.2289 0.6165 + 189ASP HN 2521 8.016 6.592 3.651 2.4978 0.2533 -2.2323 + 189ASP CA 2522 8.215 6.577 3.649 -0.2341 -0.2930 0.5294 + 189ASP HA 2523 8.182 6.572 3.546 0.2093 -0.6575 0.3988 + 189ASP CB 2524 8.303 6.706 3.664 0.4650 0.3910 0.5375 + 189ASP HB1 2525 8.399 6.709 3.608 0.4639 1.3367 0.5702 + 189ASP HB2 2526 8.333 6.713 3.771 -1.7448 -1.2833 1.3173 + 189ASP CG 2527 8.230 6.835 3.624 0.5381 -0.5371 -0.6284 + 189ASP OD1 2528 8.136 6.841 3.548 -0.1662 0.3814 0.0192 + 189ASP OD2 2529 8.278 6.943 3.674 0.1985 0.7305 0.0251 + 189ASP C 2530 8.294 6.453 3.675 0.4068 0.1366 0.2051 + 189ASP O 2531 8.409 6.446 3.631 0.0371 -0.1299 -0.2808 + 190SER N 2532 8.243 6.360 3.758 -0.2708 -0.0668 0.2350 + 190SER HN 2533 8.153 6.362 3.801 0.6243 0.8561 2.2156 + 190SER CA 2534 8.322 6.243 3.796 -0.3440 -0.0699 -0.4860 + 190SER HA 2535 8.387 6.217 3.713 -1.4946 -0.1660 -1.3931 + 190SER CB 2536 8.422 6.268 3.916 0.7829 0.0577 -0.5674 + 190SER HB1 2537 8.495 6.347 3.889 0.5963 0.9228 1.2848 + 190SER HB2 2538 8.483 6.176 3.927 1.4024 0.4554 -0.6490 + 190SER OG 2539 8.354 6.301 4.033 0.0645 -0.5594 0.2237 + 190SER HG1 2540 8.289 6.364 3.999 -0.2096 -0.3663 1.0895 + 190SER C 2541 8.231 6.133 3.823 -0.1585 0.6063 -0.1880 + 190SER O 2542 8.117 6.157 3.860 -0.0156 -0.2597 -0.2195 + 191HSD N 2543 8.273 6.005 3.799 -0.3102 0.3106 0.5826 + 191HSD HN 2544 8.371 5.993 3.782 -0.1947 2.0317 -0.1307 + 191HSD CA 2545 8.198 5.888 3.789 0.2027 0.5833 0.4968 + 191HSD HA 2546 8.118 5.913 3.721 0.9495 0.8968 -0.2840 + 191HSD CB 2547 8.286 5.768 3.730 -0.3469 0.2710 0.2466 + 191HSD HB1 2548 8.222 5.678 3.714 -2.3304 1.4999 0.8870 + 191HSD HB2 2549 8.364 5.735 3.801 -1.5779 -1.5127 0.8566 + 191HSD ND1 2550 8.482 5.765 3.563 -0.8266 -0.2323 -0.2133 + 191HSD HD1 2551 8.552 5.739 3.629 -2.1157 -0.4918 1.1170 + 191HSD CG 2552 8.354 5.800 3.600 0.4442 0.3685 -0.7885 + 191HSD CE1 2553 8.495 5.791 3.433 -0.1272 0.3643 0.2114 + 191HSD HE1 2554 8.585 5.781 3.373 0.7638 0.3671 1.5156 + 191HSD NE2 2555 8.382 5.843 3.382 0.4146 0.2344 0.2088 + 191HSD CD2 2556 8.295 5.848 3.487 0.7012 -0.1678 0.2119 + 191HSD HD2 2557 8.191 5.879 3.477 1.1885 1.6467 0.2938 + 191HSD C 2558 8.155 5.829 3.919 0.3229 0.0350 -0.2609 + 191HSD O 2559 8.100 5.720 3.909 -0.1066 -0.0549 0.0181 + 192ILE N 2560 8.154 5.904 4.032 -0.1730 0.0222 0.2714 + 192ILE HN 2561 8.186 5.999 4.034 1.3232 -0.4547 0.0809 + 192ILE CA 2562 8.128 5.848 4.160 0.0301 1.2336 0.1371 + 192ILE HA 2563 8.185 5.757 4.155 -1.5901 0.1541 0.5410 + 192ILE CB 2564 8.171 5.946 4.265 0.8798 0.1340 -0.3699 + 192ILE HB 2565 8.089 6.020 4.280 1.1694 0.2235 0.9314 + 192ILE CG2 2566 8.172 5.867 4.398 0.0999 0.3044 0.2872 + 192ILE HG21 2567 8.225 5.771 4.384 -1.2732 -0.6261 1.1899 + 192ILE HG22 2568 8.071 5.831 4.429 0.1624 -0.6940 -0.6143 + 192ILE HG23 2569 8.225 5.917 4.482 3.0984 -2.0208 -0.0670 + 192ILE CG1 2570 8.306 6.016 4.232 -0.3548 -0.2042 0.0218 + 192ILE HG11 2571 8.332 6.078 4.321 1.2600 -0.1467 -0.4535 + 192ILE HG12 2572 8.297 6.082 4.143 -0.6583 0.2447 0.3842 + 192ILE CD 2573 8.433 5.933 4.194 0.0702 -0.1944 -0.4993 + 192ILE HD1 2574 8.514 6.008 4.184 -0.5642 1.0198 2.4302 + 192ILE HD2 2575 8.416 5.864 4.108 -0.0549 -3.4500 1.9590 + 192ILE HD3 2576 8.451 5.871 4.285 -1.4308 1.3497 0.9219 + 192ILE C 2577 7.976 5.806 4.169 0.4760 -0.4292 0.4979 + 192ILE O 2578 7.894 5.884 4.124 -0.3333 -0.0536 -0.0135 + 193PRO N 2579 7.939 5.701 4.218 -0.1583 0.9242 -0.1255 + 193PRO CD 2580 8.020 5.583 4.250 -0.0765 1.2615 0.1260 + 193PRO HD1 2581 8.047 5.595 4.357 3.5783 0.2882 -0.5719 + 193PRO HD2 2582 8.116 5.562 4.199 0.5973 -0.0552 1.8585 + 193PRO CA 2583 7.795 5.665 4.225 -0.0292 0.1583 0.3637 + 193PRO HA 2584 7.749 5.674 4.128 -1.3263 2.0823 1.0898 + 193PRO CB 2585 7.790 5.521 4.289 -0.5022 0.1414 0.7138 + 193PRO HB1 2586 7.704 5.476 4.234 0.4117 0.1030 -0.7275 + 193PRO HB2 2587 7.780 5.504 4.399 -0.5246 2.5753 1.1305 + 193PRO CG 2588 7.920 5.462 4.237 -0.1678 -0.4788 -0.0874 + 193PRO HG1 2589 7.946 5.367 4.287 -0.5001 -1.6446 -2.0068 + 193PRO HG2 2590 7.912 5.434 4.129 -1.7243 -1.2279 0.1946 + 193PRO C 2591 7.714 5.755 4.319 -0.2711 -0.2978 -0.4488 + 193PRO O 2592 7.757 5.784 4.436 0.5555 -0.6156 0.9693 + 194VAL N 2593 7.595 5.800 4.269 -0.2316 -0.5801 0.2571 + 194VAL HN 2594 7.566 5.796 4.174 -0.7869 -1.0488 0.4355 + 194VAL CA 2595 7.487 5.860 4.351 -0.0123 -0.4986 -0.4553 + 194VAL HA 2596 7.521 5.937 4.418 3.2456 -1.5521 -0.7341 + 194VAL CB 2597 7.372 5.902 4.255 0.0431 0.2789 0.7286 + 194VAL HB 2598 7.366 5.821 4.179 2.4428 0.8953 -0.2199 + 194VAL CG1 2599 7.237 5.919 4.326 -0.0470 0.5620 -0.3651 + 194VAL HG11 2600 7.194 5.821 4.357 -0.0579 1.3391 2.3383 + 194VAL HG12 2601 7.162 5.976 4.267 -2.8673 -0.3451 2.1311 + 194VAL HG13 2602 7.250 5.977 4.419 0.1284 1.5105 -0.9669 + 194VAL CG2 2603 7.415 6.024 4.184 -0.0711 0.6471 -0.2253 + 194VAL HG21 2604 7.333 6.070 4.125 -1.7573 -0.1857 1.3928 + 194VAL HG22 2605 7.501 5.995 4.120 -0.6011 3.5584 -2.4669 + 194VAL HG23 2606 7.458 6.109 4.241 1.1121 -0.6724 0.9326 + 194VAL C 2607 7.431 5.759 4.450 -0.4897 -0.7118 -0.3503 + 194VAL O 2608 7.413 5.640 4.418 0.4564 0.0655 0.5457 + 195LEU N 2609 7.403 5.800 4.572 0.1887 -0.2883 0.3043 + 195LEU HN 2610 7.437 5.890 4.598 1.1111 -0.6560 0.4036 + 195LEU CA 2611 7.354 5.710 4.675 0.4242 -0.2234 0.2859 + 195LEU HA 2612 7.362 5.611 4.633 -3.4402 0.4304 -2.6383 + 195LEU CB 2613 7.406 5.730 4.814 0.4057 -0.0099 -0.0869 + 195LEU HB1 2614 7.359 5.661 4.886 -2.1271 0.9226 -0.7391 + 195LEU HB2 2615 7.393 5.834 4.852 1.9673 0.3617 -0.4853 + 195LEU CG 2616 7.559 5.690 4.819 -0.7899 -0.1826 0.2511 + 195LEU HG 2617 7.610 5.740 4.734 0.4109 -1.6831 0.0375 + 195LEU CD1 2618 7.630 5.734 4.952 -0.6171 0.3411 -0.4542 + 195LEU HD11 2619 7.740 5.720 4.951 -0.5984 0.3665 0.6877 + 195LEU HD12 2620 7.584 5.673 5.031 -0.2429 -0.3650 -0.7739 + 195LEU HD13 2621 7.601 5.839 4.974 -3.3088 -0.3795 -0.1958 + 195LEU CD2 2622 7.578 5.538 4.804 0.0696 0.4169 -0.4106 + 195LEU HD21 2623 7.513 5.497 4.885 0.3961 0.7953 0.0532 + 195LEU HD22 2624 7.678 5.493 4.819 -0.4775 -0.1802 1.9814 + 195LEU HD23 2625 7.544 5.501 4.706 -2.9512 -0.7363 0.9519 + 195LEU C 2626 7.207 5.746 4.690 -0.0956 -0.6003 0.3157 + 195LEU O 2627 7.169 5.860 4.682 0.2091 -0.2487 -0.0685 + 196ALA N 2628 7.119 5.643 4.716 -0.1615 0.3682 -0.8630 + 196ALA HN 2629 7.141 5.548 4.699 -1.9320 -0.6780 1.9297 + 196ALA CA 2630 6.988 5.655 4.767 0.7860 -0.0811 -0.1628 + 196ALA HA 2631 6.944 5.738 4.714 -1.1308 -1.1780 -0.3915 + 196ALA CB 2632 6.903 5.527 4.741 0.4518 0.4708 -0.1496 + 196ALA HB1 2633 6.903 5.510 4.631 -0.3302 0.5804 -0.1710 + 196ALA HB2 2634 6.802 5.529 4.786 1.2483 -0.5032 1.8265 + 196ALA HB3 2635 6.952 5.435 4.780 0.7531 -0.0306 -1.6215 + 196ALA C 2636 6.993 5.690 4.918 0.5185 0.0800 0.6108 + 196ALA O 2637 7.041 5.607 4.998 0.1206 0.2262 0.2842 + 197PRO N 2638 6.955 5.803 4.965 -0.0640 0.6133 -0.2292 + 197PRO CD 2639 6.893 5.906 4.891 0.0951 0.0089 -0.2126 + 197PRO HD1 2640 6.811 5.861 4.831 2.2019 -3.5087 -0.7146 + 197PRO HD2 2641 6.969 5.956 4.828 -0.6308 -0.2633 -1.3282 + 197PRO CA 2642 6.975 5.837 5.103 0.0344 -0.8332 0.2930 + 197PRO HA 2643 7.075 5.828 5.142 0.8267 0.9216 -1.2000 + 197PRO CB 2644 6.946 5.990 5.111 -0.4282 -0.0838 0.3212 + 197PRO HB1 2645 7.034 6.054 5.092 -0.1335 -1.2688 -2.9282 + 197PRO HB2 2646 6.899 6.017 5.208 -0.2421 2.0376 -0.1333 + 197PRO CG 2647 6.846 6.007 5.000 -0.1561 -0.7466 -0.1281 + 197PRO HG1 2648 6.747 5.969 5.033 -0.0072 -1.3398 -0.3540 + 197PRO HG2 2649 6.833 6.112 4.965 -1.1099 0.0115 2.2885 + 197PRO C 2650 6.888 5.767 5.208 -0.0136 0.0588 0.8119 + 197PRO O 2651 6.947 5.734 5.311 0.0597 0.1311 0.0845 + 198LEU N 2652 6.755 5.740 5.186 -0.0821 0.0666 0.3760 + 198LEU HN 2653 6.707 5.769 5.103 -0.3584 -3.7123 -1.0071 + 198LEU CA 2654 6.667 5.674 5.284 0.5328 0.1401 -0.1351 + 198LEU HA 2655 6.667 5.740 5.369 -2.4896 0.8788 -0.5994 + 198LEU CB 2656 6.524 5.669 5.231 -0.5267 0.0404 -0.5298 + 198LEU HB1 2657 6.510 5.602 5.143 -0.2611 0.3891 -0.8362 + 198LEU HB2 2658 6.500 5.770 5.191 -3.0118 -0.4060 -0.3565 + 198LEU CG 2659 6.402 5.633 5.324 -0.3779 0.7385 -0.2032 + 198LEU HG 2660 6.409 5.532 5.368 -2.8740 1.1189 1.2743 + 198LEU CD1 2661 6.383 5.723 5.442 -0.3068 -0.4593 -0.5173 + 198LEU HD11 2662 6.473 5.733 5.507 0.2837 -0.8494 -1.2591 + 198LEU HD12 2663 6.296 5.689 5.502 -2.1097 1.5774 -1.8444 + 198LEU HD13 2664 6.362 5.826 5.407 1.4621 0.1060 -0.0213 + 198LEU CD2 2665 6.275 5.634 5.247 -0.2528 -0.3141 0.6513 + 198LEU HD21 2666 6.292 5.568 5.159 1.3753 0.4811 0.3376 + 198LEU HD22 2667 6.254 5.735 5.207 1.3993 -0.7710 -1.6102 + 198LEU HD23 2668 6.193 5.584 5.303 1.3215 -3.3385 0.4922 + 198LEU C 2669 6.697 5.534 5.344 -0.1756 -0.4380 -0.3450 + 198LEU O 2670 6.683 5.522 5.463 0.2247 -0.3590 -0.4594 + 199PRO N 2671 6.746 5.435 5.275 -0.0283 -0.0935 0.2813 + 199PRO CD 2672 6.716 5.416 5.138 0.1447 0.0951 0.2272 + 199PRO HD1 2673 6.748 5.499 5.072 -0.5683 -0.7118 -1.1930 + 199PRO HD2 2674 6.609 5.390 5.119 -0.3096 1.4980 0.7458 + 199PRO CA 2675 6.770 5.306 5.343 -1.0147 -0.0029 -0.0974 + 199PRO HA 2676 6.691 5.278 5.412 -1.6118 -0.4000 -0.9233 + 199PRO CB 2677 6.789 5.205 5.232 -0.5253 0.0072 -0.5720 + 199PRO HB1 2678 6.694 5.150 5.214 -1.1541 1.2003 -1.0427 + 199PRO HB2 2679 6.877 5.137 5.235 -0.7636 -0.3764 -1.7328 + 199PRO CG 2680 6.796 5.290 5.105 0.2635 -0.5871 -0.3240 + 199PRO HG1 2681 6.902 5.315 5.083 -0.6652 1.4697 -2.9631 + 199PRO HG2 2682 6.749 5.249 5.013 1.9620 1.4942 -2.2207 + 199PRO C 2683 6.899 5.324 5.423 -0.8269 -0.1792 0.2845 + 199PRO O 2684 6.914 5.263 5.530 -0.1550 -0.4833 0.2624 + 200ILE N 2685 6.996 5.394 5.368 0.2889 0.0606 0.3037 + 200ILE HN 2686 6.982 5.439 5.280 -0.0562 3.5251 1.9372 + 200ILE CA 2687 7.122 5.420 5.433 -0.2388 0.2896 0.4226 + 200ILE HA 2688 7.173 5.328 5.457 1.8609 1.0646 -0.8439 + 200ILE CB 2689 7.227 5.498 5.353 0.2509 0.3213 -0.2085 + 200ILE HB 2690 7.193 5.601 5.327 -0.8207 -0.0523 -0.3341 + 200ILE CG2 2691 7.358 5.517 5.439 0.4132 -0.2275 0.1402 + 200ILE HG21 2692 7.329 5.571 5.532 -1.8684 -0.2068 -0.5261 + 200ILE HG22 2693 7.426 5.587 5.386 0.7629 0.4485 1.4285 + 200ILE HG23 2694 7.408 5.419 5.453 1.3220 -0.1642 -2.1894 + 200ILE CG1 2695 7.254 5.451 5.210 0.1674 0.4561 -0.3023 + 200ILE HG11 2696 7.164 5.415 5.155 -0.8735 2.1156 0.2468 + 200ILE HG12 2697 7.317 5.360 5.222 -1.7608 -0.8902 0.1399 + 200ILE CD 2698 7.332 5.554 5.125 -0.5035 -0.4284 -0.0417 + 200ILE HD1 2699 7.276 5.650 5.124 -1.4878 -0.9905 -0.2900 + 200ILE HD2 2700 7.335 5.512 5.022 -1.2354 -0.4101 -0.0766 + 200ILE HD3 2701 7.431 5.570 5.172 -0.2820 -0.4092 -0.5055 + 200ILE C 2702 7.090 5.492 5.564 -0.3405 -0.4925 -0.3565 + 200ILE O 2703 7.144 5.446 5.671 0.5297 -0.2559 0.2820 + 201GLY N 2704 7.002 5.597 5.564 0.0588 -0.3502 0.4428 + 201GLY HN 2705 6.967 5.633 5.478 -0.6376 -1.2524 0.3369 + 201GLY CA 2706 6.956 5.661 5.687 -1.0774 -0.0211 0.4196 + 201GLY HA1 2707 6.885 5.738 5.661 -0.3923 -0.3467 -2.9374 + 201GLY HA2 2708 7.051 5.684 5.733 0.1729 -4.3701 0.4394 + 201GLY C 2709 6.883 5.574 5.786 0.2465 -0.4555 -0.5690 + 201GLY O 2710 6.916 5.569 5.905 -0.2192 0.0958 -0.0015 + 202PHE N 2711 6.791 5.490 5.735 -0.2038 0.2813 0.2017 + 202PHE HN 2712 6.768 5.494 5.638 0.4698 -0.5963 -0.0096 + 202PHE CA 2713 6.734 5.381 5.817 -0.0519 -0.2309 0.9100 + 202PHE HA 2714 6.694 5.422 5.909 -0.9262 0.8903 0.0648 + 202PHE CB 2715 6.623 5.317 5.739 0.2388 -0.3026 -0.8759 + 202PHE HB1 2716 6.624 5.207 5.760 0.5978 0.0118 0.9569 + 202PHE HB2 2717 6.637 5.335 5.631 2.2650 1.0312 -0.4511 + 202PHE CG 2718 6.482 5.352 5.794 0.0411 -0.4488 0.1725 + 202PHE CD1 2719 6.399 5.456 5.738 0.0192 1.0786 0.0514 + 202PHE HD1 2720 6.439 5.519 5.659 -1.1184 1.3258 -0.3406 + 202PHE CE1 2721 6.267 5.468 5.779 -0.5682 -0.1565 -0.4178 + 202PHE HE1 2722 6.202 5.533 5.723 -0.3421 1.1852 0.8176 + 202PHE CZ 2723 6.221 5.392 5.885 -0.5237 0.1520 -0.3391 + 202PHE HZ 2724 6.118 5.397 5.917 -0.1455 1.5268 0.7848 + 202PHE CD2 2725 6.432 5.276 5.900 0.2370 0.1570 -0.1558 + 202PHE HD2 2726 6.488 5.188 5.931 -1.6233 -1.1411 -0.3066 + 202PHE CE2 2727 6.302 5.286 5.941 0.6433 -0.9209 -0.1823 + 202PHE HE2 2728 6.250 5.214 6.003 1.1991 -0.9936 0.2000 + 202PHE C 2729 6.824 5.274 5.861 0.3797 0.1549 0.0031 + 202PHE O 2730 6.804 5.236 5.975 -0.0453 -0.3167 0.0055 + 203ALA N 2731 6.925 5.235 5.790 -0.8183 -0.2469 -0.0089 + 203ALA HN 2732 6.926 5.247 5.692 -2.3255 -0.4661 -0.0753 + 203ALA CA 2733 7.027 5.153 5.849 -0.6845 -0.9779 0.1183 + 203ALA HA 2734 6.966 5.075 5.892 -0.3852 -0.1799 2.0977 + 203ALA CB 2735 7.122 5.093 5.741 -0.2563 0.0719 0.1170 + 203ALA HB1 2736 7.198 5.031 5.794 0.6999 0.9561 -0.1716 + 203ALA HB2 2737 7.173 5.182 5.697 -0.3556 0.4070 0.6631 + 203ALA HB3 2738 7.069 5.030 5.667 -2.3876 1.6296 0.2230 + 203ALA C 2739 7.108 5.210 5.966 0.1806 -0.0562 -0.0888 + 203ALA O 2740 7.140 5.137 6.056 -0.0744 -0.1829 0.2997 + 204VAL N 2741 7.133 5.340 5.970 -0.1614 -0.0816 0.4711 + 204VAL HN 2742 7.132 5.394 5.886 -0.9209 -2.1404 -0.9312 + 204VAL CA 2743 7.201 5.408 6.074 0.1940 -0.3023 -0.6016 + 204VAL HA 2744 7.286 5.344 6.087 0.5234 -0.1727 -1.9966 + 204VAL CB 2745 7.266 5.541 6.033 -0.4371 -0.3056 0.6858 + 204VAL HB 2746 7.194 5.605 5.977 -0.1614 -1.6875 -1.3497 + 204VAL CG1 2747 7.319 5.628 6.154 0.3042 0.2705 -0.4587 + 204VAL HG11 2748 7.237 5.679 6.209 2.0573 2.1869 0.5131 + 204VAL HG12 2749 7.389 5.707 6.122 0.8299 -0.9245 -2.4217 + 204VAL HG13 2750 7.374 5.558 6.221 0.1026 0.9359 0.4126 + 204VAL CG2 2751 7.378 5.510 5.934 0.4324 0.7708 -0.8576 + 204VAL HG21 2752 7.433 5.600 5.902 0.6203 0.8098 -0.4320 + 204VAL HG22 2753 7.338 5.462 5.842 0.7594 0.4754 -0.8499 + 204VAL HG23 2754 7.455 5.438 5.970 -0.9877 -1.6413 -2.3017 + 204VAL C 2755 7.117 5.416 6.204 -0.1701 -0.3297 0.0856 + 204VAL O 2756 7.161 5.397 6.319 0.0650 -0.5458 0.5717 + 205PHE N 2757 6.983 5.447 6.184 0.5117 -0.4313 0.1598 + 205PHE HN 2758 6.957 5.476 6.093 0.6455 1.8484 0.7938 + 205PHE CA 2759 6.878 5.433 6.279 0.4192 -0.8375 -0.1566 + 205PHE HA 2760 6.898 5.493 6.366 -1.4361 0.4310 -0.5581 + 205PHE CB 2761 6.749 5.468 6.205 -0.4151 -0.7783 -0.2536 + 205PHE HB1 2762 6.734 5.403 6.116 3.1792 -0.8022 -0.9946 + 205PHE HB2 2763 6.770 5.568 6.161 1.0185 -1.6701 -1.7310 + 205PHE CG 2764 6.620 5.468 6.278 -0.2733 -0.3906 0.0111 + 205PHE CD1 2765 6.615 5.485 6.413 -0.3872 0.3818 0.6984 + 205PHE HD1 2766 6.707 5.486 6.470 0.5279 1.5034 -0.7454 + 205PHE CE1 2767 6.490 5.480 6.476 0.9501 -0.5235 -0.0160 + 205PHE HE1 2768 6.481 5.476 6.583 -0.6764 -3.4867 -0.1539 + 205PHE CZ 2769 6.372 5.467 6.401 -0.1346 -1.1479 -0.0272 + 205PHE HZ 2770 6.278 5.472 6.454 0.3538 0.2181 0.7717 + 205PHE CD2 2771 6.501 5.460 6.201 -0.4036 0.6068 0.0275 + 205PHE HD2 2772 6.503 5.452 6.093 -0.1679 -1.8891 0.1577 + 205PHE CE2 2773 6.380 5.456 6.264 0.1128 -0.4118 -0.2626 + 205PHE HE2 2774 6.291 5.448 6.203 -1.2324 -0.8097 1.6628 + 205PHE C 2775 6.863 5.296 6.343 0.1329 -0.4431 0.0143 + 205PHE O 2776 6.876 5.280 6.463 0.4533 -0.4123 -0.5997 + 206MET N 2777 6.841 5.190 6.268 0.0139 0.3486 0.3122 + 206MET HN 2778 6.822 5.204 6.171 1.8579 1.1079 0.0168 + 206MET CA 2779 6.831 5.057 6.327 0.3092 -0.5694 0.1609 + 206MET HA 2780 6.766 5.065 6.413 1.1332 0.1357 0.7433 + 206MET CB 2781 6.778 4.963 6.218 0.3654 0.1097 1.0323 + 206MET HB1 2782 6.763 4.865 6.267 -0.4274 -0.9883 -1.2522 + 206MET HB2 2783 6.853 4.945 6.138 0.5884 -0.0528 1.2787 + 206MET CG 2784 6.643 4.995 6.157 0.0145 -1.2985 -0.0972 + 206MET HG1 2785 6.623 4.940 6.062 -1.8749 2.0854 -1.8551 + 206MET HG2 2786 6.629 5.099 6.119 -1.6432 -1.2665 0.5141 + 206MET SD 2787 6.510 4.952 6.258 -0.1006 0.4034 -0.1547 + 206MET CE 2788 6.450 5.117 6.300 -0.3332 0.1296 -0.0204 + 206MET HE1 2789 6.457 5.189 6.216 -0.3200 0.0676 -0.0738 + 206MET HE2 2790 6.511 5.143 6.390 0.0007 -1.4542 0.2451 + 206MET HE3 2791 6.345 5.104 6.332 -0.6752 1.8489 -0.3446 + 206MET C 2792 6.965 5.012 6.390 0.2444 -0.0371 -0.0097 + 206MET O 2793 6.962 4.954 6.498 -0.3924 0.1664 0.5919 + 207VAL N 2794 7.076 5.030 6.330 -0.8498 -0.5881 0.0835 + 207VAL HN 2795 7.081 5.070 6.239 0.0122 -0.4413 0.1887 + 207VAL CA 2796 7.206 4.981 6.385 -0.1108 0.8334 -0.2341 + 207VAL HA 2797 7.201 4.874 6.395 -0.6677 0.6735 -2.0127 + 207VAL CB 2798 7.328 5.015 6.292 -0.1517 0.2692 0.7764 + 207VAL HB 2799 7.311 5.115 6.246 -2.2980 -0.4823 -0.1614 + 207VAL CG1 2800 7.465 5.009 6.368 0.0917 0.5468 -0.1073 + 207VAL HG11 2801 7.471 4.911 6.421 -2.2079 -0.5347 -1.6808 + 207VAL HG12 2802 7.484 5.090 6.442 0.4303 -0.7560 1.2821 + 207VAL HG13 2803 7.553 4.986 6.303 -0.5481 -2.1757 -0.1473 + 207VAL CG2 2804 7.334 4.919 6.170 -0.3045 0.2408 -0.1794 + 207VAL HG21 2805 7.408 4.948 6.092 -2.1857 1.6047 -1.5617 + 207VAL HG22 2806 7.235 4.916 6.119 -0.4580 0.4869 0.1008 + 207VAL HG23 2807 7.370 4.818 6.200 -2.5723 -1.2948 -2.2203 + 207VAL C 2808 7.230 5.038 6.528 -0.5184 0.9184 -0.2317 + 207VAL O 2809 7.277 4.960 6.616 -0.1475 -0.4096 -0.1720 + 208HSD N 2810 7.199 5.169 6.548 -0.2276 -0.1003 0.0888 + 208HSD HN 2811 7.167 5.226 6.473 -3.1413 -1.5137 0.1003 + 208HSD CA 2812 7.210 5.241 6.672 -1.0504 0.0920 0.7954 + 208HSD HA 2813 7.310 5.225 6.710 -0.1233 1.1971 -1.0188 + 208HSD CB 2814 7.170 5.388 6.662 -1.0367 0.2271 -0.1072 + 208HSD HB1 2815 7.148 5.417 6.767 -0.0249 0.7997 -0.0349 + 208HSD HB2 2816 7.083 5.409 6.596 0.8969 0.4243 -2.7487 + 208HSD ND1 2817 7.324 5.595 6.684 -0.3101 0.2997 1.1454 + 208HSD HD1 2818 7.289 5.637 6.767 0.6703 -1.5882 2.5796 + 208HSD CG 2819 7.282 5.477 6.622 -0.4701 -0.1462 -0.1468 + 208HSD CE1 2820 7.432 5.640 6.615 -0.1578 -0.7301 0.0580 + 208HSD HE1 2821 7.490 5.728 6.644 -0.4694 -0.5078 0.0177 + 208HSD NE2 2822 7.463 5.568 6.512 0.0233 -0.0477 -0.1388 + 208HSD CD2 2823 7.370 5.469 6.514 0.0592 -0.3313 -0.0745 + 208HSD HD2 2824 7.377 5.392 6.437 -1.5253 2.5439 -3.3828 + 208HSD C 2825 7.116 5.177 6.774 -0.2345 0.3077 0.3131 + 208HSD O 2826 7.154 5.164 6.892 -0.4334 -0.4757 -0.5289 + 209LEU N 2827 6.998 5.134 6.736 0.1885 0.0746 0.3135 + 209LEU HN 2828 6.975 5.138 6.639 -2.1970 -2.7624 0.6280 + 209LEU CA 2829 6.907 5.067 6.832 -1.1173 0.8133 -0.1775 + 209LEU HA 2830 6.903 5.130 6.919 1.7610 -0.2466 0.8520 + 209LEU CB 2831 6.774 5.029 6.760 -0.2108 0.4167 0.8545 + 209LEU HB1 2832 6.711 4.974 6.833 -2.0517 1.2386 -0.0743 + 209LEU HB2 2833 6.797 4.945 6.691 1.7556 -0.4896 2.4845 + 209LEU CG 2834 6.683 5.144 6.710 -0.1293 0.2724 -0.6627 + 209LEU HG 2835 6.726 5.188 6.617 -1.1549 0.3172 -1.1238 + 209LEU CD1 2836 6.544 5.092 6.684 -0.7998 0.3295 -0.4361 + 209LEU HD11 2837 6.530 5.014 6.606 -2.6426 0.8369 -0.6538 + 209LEU HD12 2838 6.471 5.173 6.662 -2.4580 -0.8024 0.6433 + 209LEU HD13 2839 6.504 5.034 6.771 -1.9466 -0.7631 -1.6448 + 209LEU CD2 2840 6.666 5.256 6.814 -0.1595 -0.4292 -0.0413 + 209LEU HD21 2841 6.606 5.342 6.777 0.6613 -0.3004 -1.0942 + 209LEU HD22 2842 6.761 5.294 6.858 -0.5250 -1.2396 1.5076 + 209LEU HD23 2843 6.619 5.212 6.905 0.4774 -2.7897 -0.7989 + 209LEU C 2844 6.971 4.933 6.893 -0.5624 -0.1439 0.4741 + 209LEU O 2845 6.953 4.901 7.008 0.0241 0.7347 -0.4722 + 210ALA N 2846 7.034 4.862 6.798 -0.1023 0.1573 0.1538 + 210ALA HN 2847 7.015 4.882 6.703 0.6271 2.0951 0.3649 + 210ALA CA 2848 7.101 4.743 6.834 -0.5078 0.6583 -0.5889 + 210ALA HA 2849 7.040 4.679 6.897 0.4566 -0.6627 -0.9424 + 210ALA CB 2850 7.125 4.659 6.705 0.4901 -0.1344 0.3416 + 210ALA HB1 2851 7.185 4.569 6.728 0.9248 0.5012 1.8818 + 210ALA HB2 2852 7.186 4.712 6.629 2.2476 2.0528 3.0396 + 210ALA HB3 2853 7.025 4.624 6.669 0.3743 0.9047 -0.3971 + 210ALA C 2854 7.238 4.751 6.906 0.3682 0.7259 -0.6789 + 210ALA O 2855 7.266 4.686 7.011 -0.3854 -0.3443 -0.4568 + 211THR N 2856 7.319 4.849 6.858 -0.4671 0.1587 0.0932 + 211THR HN 2857 7.292 4.902 6.778 -1.8339 -1.6080 -0.6926 + 211THR CA 2858 7.462 4.839 6.890 0.6405 0.5723 0.0142 + 211THR HA 2859 7.480 4.747 6.943 -1.3929 0.6928 1.0283 + 211THR CB 2860 7.546 4.834 6.764 -0.0379 0.1304 -0.3546 + 211THR HB 2861 7.559 4.937 6.725 -4.0297 0.5671 -0.9283 + 211THR OG1 2862 7.490 4.766 6.655 0.1270 -0.0214 -0.1931 + 211THR HG1 2863 7.396 4.787 6.659 0.0197 -0.5091 -0.0256 + 211THR CG2 2864 7.674 4.759 6.806 -0.8304 0.0542 -0.1602 + 211THR HG21 2865 7.733 4.810 6.885 -0.7541 -0.9532 0.4531 + 211THR HG22 2866 7.729 4.742 6.711 -0.0521 0.6741 0.1627 + 211THR HG23 2867 7.648 4.663 6.856 1.8073 -1.0115 -0.6520 + 211THR C 2868 7.490 4.953 6.983 -0.0347 -0.3143 -0.4878 + 211THR O 2869 7.600 4.956 7.040 -0.0907 -0.1768 -0.0374 + 212ILE N 2870 7.397 5.048 7.018 -0.8132 -0.2052 0.1293 + 212ILE HN 2871 7.313 5.048 6.964 -1.3732 -2.5809 0.8701 + 212ILE CA 2872 7.411 5.132 7.139 0.1332 0.7432 -0.5959 + 212ILE HA 2873 7.506 5.183 7.132 0.9656 -0.6102 0.3387 + 212ILE CB 2874 7.317 5.261 7.150 -0.6477 -0.0908 -0.5496 + 212ILE HB 2875 7.214 5.219 7.145 0.0454 -1.7814 -1.8199 + 212ILE CG2 2876 7.337 5.323 7.288 -0.0258 0.1281 -0.5292 + 212ILE HG21 2877 7.284 5.274 7.372 1.6122 0.9432 1.0536 + 212ILE HG22 2878 7.290 5.423 7.297 0.2082 0.1368 0.8395 + 212ILE HG23 2879 7.445 5.332 7.315 1.2941 -1.9684 -4.2966 + 212ILE CG1 2880 7.332 5.364 7.038 0.4614 -0.1767 0.2053 + 212ILE HG11 2881 7.338 5.323 6.935 -2.9590 1.4559 -0.7914 + 212ILE HG12 2882 7.425 5.423 7.054 0.8996 -0.4134 -1.3186 + 212ILE CD 2883 7.218 5.466 7.034 -0.3690 0.2799 -0.3347 + 212ILE HD1 2884 7.219 5.524 6.939 -0.8735 1.5275 0.4153 + 212ILE HD2 2885 7.220 5.542 7.114 -1.3675 -0.2593 0.2191 + 212ILE HD3 2886 7.124 5.407 7.030 -0.2258 0.1073 -2.8021 + 212ILE C 2887 7.419 5.044 7.265 -0.5325 0.1197 0.1513 + 212ILE O 2888 7.504 5.080 7.347 0.0336 0.7410 -0.0400 + 213PRO N 2889 7.351 4.938 7.292 0.1403 -0.1566 -0.0314 + 213PRO CD 2890 7.208 4.932 7.248 -0.6894 -0.0160 -0.1601 + 213PRO HD1 2891 7.203 4.885 7.148 -1.4937 -0.4233 0.0613 + 213PRO HD2 2892 7.152 5.027 7.241 -2.7792 -0.9967 1.6938 + 213PRO CA 2893 7.371 4.863 7.419 -0.5547 -0.0364 -0.3653 + 213PRO HA 2894 7.370 4.918 7.512 0.1017 -0.5758 -0.0285 + 213PRO CB 2895 7.257 4.760 7.417 0.2316 0.3872 -0.0609 + 213PRO HB1 2896 7.233 4.731 7.521 3.3395 0.0969 0.6707 + 213PRO HB2 2897 7.280 4.668 7.359 0.5385 -0.7797 1.8553 + 213PRO CG 2898 7.137 4.826 7.338 -0.0494 0.5011 0.0315 + 213PRO HG1 2899 7.084 4.757 7.269 -1.4161 1.8381 -0.2987 + 213PRO HG2 2900 7.061 4.873 7.404 0.1806 -0.6359 1.1460 + 213PRO C 2901 7.504 4.784 7.418 -0.8697 -0.4335 -0.2663 + 213PRO O 2902 7.504 4.691 7.501 0.2758 -0.4756 -0.5238 + 214ILE N 2903 7.612 4.811 7.334 0.0301 0.7990 0.0177 + 214ILE HN 2904 7.599 4.893 7.278 -0.6507 0.7228 0.0589 + 214ILE CA 2905 7.729 4.730 7.324 -0.2187 -0.0381 -0.0190 + 214ILE HA 2906 7.736 4.688 7.423 0.6143 1.1029 0.4345 + 214ILE CB 2907 7.726 4.620 7.216 -0.4945 -1.0555 0.4920 + 214ILE HB 2908 7.763 4.653 7.117 1.7575 1.4126 2.0337 + 214ILE CG2 2909 7.822 4.510 7.267 -0.6185 -0.3544 0.0687 + 214ILE HG21 2910 7.925 4.545 7.285 -0.4095 -1.2819 0.7264 + 214ILE HG22 2911 7.835 4.429 7.192 -1.2315 0.2533 -0.7157 + 214ILE HG23 2912 7.795 4.460 7.362 1.5736 0.8087 1.3716 + 214ILE CG1 2913 7.580 4.571 7.198 0.1458 0.2415 -0.1428 + 214ILE HG11 2914 7.512 4.650 7.158 -1.4321 -0.3642 1.2246 + 214ILE HG12 2915 7.534 4.526 7.289 -2.1963 0.0459 -1.3266 + 214ILE CD 2916 7.573 4.462 7.093 0.0107 0.0534 0.5267 + 214ILE HD1 2917 7.643 4.491 7.012 1.4609 -1.4676 1.1551 + 214ILE HD2 2918 7.469 4.454 7.056 -0.0068 3.2466 -0.4172 + 214ILE HD3 2919 7.607 4.363 7.131 -1.4253 0.7011 3.9249 + 214ILE C 2920 7.854 4.811 7.308 -0.0092 0.5354 -0.6693 + 214ILE O 2921 7.929 4.813 7.402 -0.0580 -0.5441 -0.3214 + 215THR N 2922 7.879 4.871 7.195 -0.3143 -0.3996 0.7287 + 215THR HN 2923 7.825 4.854 7.113 -0.6078 -2.1313 1.2398 + 215THR CA 2924 8.003 4.943 7.173 -0.0634 0.4521 -0.7414 + 215THR HA 2925 8.082 4.906 7.237 -1.4543 -2.7117 -0.6512 + 215THR CB 2926 8.055 4.930 7.024 0.5907 -1.1042 -1.1961 + 215THR HB 2927 8.141 4.999 7.013 -0.8885 1.7642 2.8209 + 215THR OG1 2928 7.952 4.953 6.928 0.4722 -0.1655 -0.5026 + 215THR HG1 2929 7.994 4.971 6.844 0.7452 0.2889 -0.2752 + 215THR CG2 2930 8.097 4.788 7.008 -0.0068 0.2404 0.2862 + 215THR HG21 2931 8.131 4.766 6.904 0.7050 1.0520 0.3382 + 215THR HG22 2932 8.009 4.722 7.026 -1.8666 2.0259 -1.6625 + 215THR HG23 2933 8.185 4.769 7.072 -0.3860 -0.0350 0.7363 + 215THR C 2934 7.976 5.092 7.184 -0.0530 0.2212 -0.2132 + 215THR O 2935 8.066 5.183 7.187 0.1801 1.1748 0.1844 + 216GLY N 2936 7.846 5.122 7.193 -0.4311 0.0168 0.6587 + 216GLY HN 2937 7.789 5.040 7.195 -0.1217 -0.2300 -0.1941 + 216GLY CA 2938 7.782 5.254 7.199 0.2161 0.3894 0.2029 + 216GLY HA1 2939 7.829 5.320 7.271 -0.0832 1.6340 -0.7042 + 216GLY HA2 2940 7.679 5.234 7.225 0.4285 -0.8577 0.1502 + 216GLY C 2941 7.769 5.316 7.060 1.0735 1.4551 -0.0528 + 216GLY O 2942 7.728 5.430 7.042 -0.1101 -0.0297 0.3950 + 217THR N 2943 7.815 5.235 6.963 -0.1947 -0.2250 0.0988 + 217THR HN 2944 7.854 5.145 6.985 2.3531 1.2449 2.2685 + 217THR CA 2945 7.827 5.258 6.820 0.3058 0.4498 -0.6210 + 217THR HA 2946 7.845 5.163 6.772 0.8843 -0.4677 1.2818 + 217THR CB 2947 7.699 5.298 6.763 -0.0671 0.6803 0.2137 + 217THR HB 2948 7.682 5.406 6.784 2.8179 0.7299 3.0655 + 217THR OG1 2949 7.587 5.220 6.798 -0.7203 -0.0663 -0.4250 + 217THR HG1 2950 7.615 5.128 6.797 1.9764 0.6742 -0.9560 + 217THR CG2 2951 7.705 5.294 6.615 -0.1417 0.0834 -0.3436 + 217THR HG21 2952 7.784 5.361 6.576 0.5132 1.0626 2.3930 + 217THR HG22 2953 7.616 5.338 6.566 0.8601 2.4219 -0.2190 + 217THR HG23 2954 7.716 5.187 6.586 1.3436 -0.0914 0.7458 + 217THR C 2955 7.924 5.362 6.771 0.0987 -0.4755 0.2673 + 217THR O 2956 7.901 5.481 6.793 -0.1597 0.5720 0.3260 + 218GLY N 2957 8.028 5.319 6.696 0.3905 -0.2319 -0.2493 + 218GLY HN 2958 8.038 5.220 6.684 0.8851 -0.5613 2.2795 + 218GLY CA 2959 8.114 5.403 6.623 -0.0412 -0.7582 -0.5049 + 218GLY HA1 2960 8.208 5.351 6.633 0.6841 0.6990 0.6813 + 218GLY HA2 2961 8.130 5.496 6.675 1.3702 -1.7901 0.9843 + 218GLY C 2962 8.078 5.428 6.480 1.1387 -0.4653 0.3451 + 218GLY O 2963 8.028 5.534 6.447 -0.1374 0.0348 0.6805 + 219ILE N 2964 8.116 5.322 6.403 -0.4106 0.1185 -0.2119 + 219ILE HN 2965 8.159 5.245 6.450 -1.9470 -0.7276 -0.1288 + 219ILE CA 2966 8.073 5.285 6.271 0.7796 -0.6229 0.0548 + 219ILE HA 2967 8.129 5.196 6.246 -0.7553 -1.2978 -1.2043 + 219ILE CB 2968 7.925 5.241 6.253 -0.4331 -1.0440 0.4055 + 219ILE HB 2969 7.904 5.197 6.153 0.5767 -0.7087 0.0328 + 219ILE CG2 2970 7.905 5.125 6.353 -0.2950 -0.3191 0.3060 + 219ILE HG21 2971 7.806 5.076 6.352 -0.9826 1.0203 0.1168 + 219ILE HG22 2972 7.921 5.172 6.453 -2.1138 -0.6507 0.7913 + 219ILE HG23 2973 7.987 5.052 6.337 0.6440 -0.2854 4.0703 + 219ILE CG1 2974 7.828 5.350 6.268 -0.0466 0.1240 -0.0738 + 219ILE HG11 2975 7.833 5.426 6.188 0.1469 -0.6870 -0.8475 + 219ILE HG12 2976 7.841 5.397 6.368 1.8469 -0.1156 -0.1833 + 219ILE CD 2977 7.684 5.290 6.261 0.4080 0.0533 -0.2900 + 219ILE HD1 2978 7.653 5.264 6.158 2.5058 -0.0447 -0.9542 + 219ILE HD2 2979 7.614 5.371 6.293 -1.3235 -1.2164 -0.7495 + 219ILE HD3 2980 7.667 5.199 6.321 0.0491 1.2385 1.4730 + 219ILE C 2981 8.116 5.389 6.166 -0.5207 0.1324 0.2053 + 219ILE O 2982 8.137 5.351 6.050 -0.0040 -0.5000 -0.1281 + 220ASN N 2983 8.130 5.511 6.212 -0.1901 -0.0384 0.3737 + 220ASN HN 2984 8.101 5.530 6.305 1.8465 -1.3789 1.3594 + 220ASN CA 2985 8.200 5.621 6.144 0.4380 -0.0022 0.2276 + 220ASN HA 2986 8.224 5.590 6.044 -0.2165 0.6116 -0.1229 + 220ASN CB 2987 8.098 5.740 6.127 -0.0953 -0.1871 -0.0091 + 220ASN HB1 2988 8.067 5.779 6.226 -0.9187 0.0910 -0.3625 + 220ASN HB2 2989 8.004 5.704 6.081 0.1099 0.0472 -0.6209 + 220ASN CG 2990 8.150 5.864 6.051 0.0960 -0.4742 -0.5008 + 220ASN OD1 2991 8.259 5.911 6.076 -0.1054 -0.5505 -0.1683 + 220ASN ND2 2992 8.070 5.926 5.964 0.3018 -0.3467 0.2719 + 220ASN HD21 2993 8.113 5.991 5.901 -1.3187 -0.8907 -1.5007 + 220ASN HD22 2994 7.978 5.903 5.933 0.3338 0.3399 -0.3785 + 220ASN C 2995 8.334 5.651 6.210 -0.2655 -0.1572 -0.3291 + 220ASN O 2996 8.342 5.697 6.324 0.4373 -0.1226 -0.1388 + 221PRO N 2997 8.453 5.628 6.152 -0.6056 -0.4246 -0.5004 + 221PRO CD 2998 8.482 5.526 6.053 0.0345 -0.0801 -0.4610 + 221PRO HD1 2999 8.473 5.578 5.955 -0.7997 0.6991 0.0074 + 221PRO HD2 3000 8.407 5.444 6.064 -0.0004 0.0808 0.6482 + 221PRO CA 3001 8.578 5.669 6.217 -0.2249 0.6108 0.4114 + 221PRO HA 3002 8.581 5.620 6.313 0.8313 -0.6600 -0.2314 + 221PRO CB 3003 8.693 5.604 6.129 0.2145 -0.5271 -0.7842 + 221PRO HB1 3004 8.780 5.580 6.195 -0.1226 2.5230 0.9981 + 221PRO HB2 3005 8.718 5.679 6.050 -1.6826 1.2463 0.2163 + 221PRO CG 3006 8.632 5.479 6.068 -0.1148 -0.7230 0.3554 + 221PRO HG1 3007 8.679 5.457 5.970 0.0486 0.9824 0.0321 + 221PRO HG2 3008 8.648 5.391 6.134 -0.7202 -0.3760 0.9835 + 221PRO C 3009 8.597 5.813 6.244 -0.0190 -0.5038 0.2127 + 221PRO O 3010 8.662 5.849 6.342 -0.0388 -0.3318 0.0597 + 222ALA N 3011 8.551 5.906 6.154 0.4885 0.0239 -0.0318 + 222ALA HN 3012 8.503 5.878 6.072 -0.7570 0.2666 0.5909 + 222ALA CA 3013 8.556 6.058 6.177 0.1242 0.6077 0.1140 + 222ALA HA 3014 8.656 6.096 6.189 -0.4510 2.0664 0.4614 + 222ALA CB 3015 8.513 6.128 6.050 0.2845 0.2679 -0.0700 + 222ALA HB1 3016 8.562 6.086 5.961 0.4650 1.2524 -0.4459 + 222ALA HB2 3017 8.542 6.235 6.063 0.2266 0.4980 -1.7270 + 222ALA HB3 3018 8.404 6.118 6.030 0.2582 -0.6460 0.4746 + 222ALA C 3019 8.471 6.097 6.293 -0.3712 -0.1839 -0.0207 + 222ALA O 3020 8.533 6.162 6.372 0.6370 0.3461 -0.0190 + 223ARG N 3021 8.348 6.054 6.304 -0.4293 -0.0076 0.1538 + 223ARG HN 3022 8.313 5.995 6.231 1.4600 -1.5574 0.4244 + 223ARG CA 3023 8.260 6.066 6.418 0.2432 0.4448 -0.1820 + 223ARG HA 3024 8.217 6.164 6.430 -1.2389 -0.0510 -1.0601 + 223ARG CB 3025 8.138 5.970 6.404 -0.4921 0.3384 0.4537 + 223ARG HB1 3026 8.169 5.866 6.379 2.4458 1.6209 -1.8173 + 223ARG HB2 3027 8.089 6.014 6.314 1.6259 -0.6605 -1.2693 + 223ARG CG 3028 8.030 5.962 6.517 0.3922 0.0716 0.4166 + 223ARG HG1 3029 7.933 5.943 6.466 -0.2720 2.1258 0.8267 + 223ARG HG2 3030 8.006 6.055 6.574 -0.0766 0.1610 0.0752 + 223ARG CD 3031 8.056 5.847 6.610 0.4756 -0.4743 -0.7159 + 223ARG HD1 3032 8.150 5.864 6.665 0.1369 -3.1269 0.8178 + 223ARG HD2 3033 8.070 5.751 6.555 1.5745 0.6929 -2.5849 + 223ARG NE 3034 7.938 5.831 6.699 0.2450 0.2750 -0.5215 + 223ARG HE 3035 7.865 5.770 6.668 0.5166 -0.2516 -0.1575 + 223ARG CZ 3036 7.924 5.897 6.814 -0.1941 -0.0479 0.5930 + 223ARG NH1 3037 8.026 5.950 6.881 0.3758 0.0597 -0.0864 + 223ARG HH11 3038 8.119 5.933 6.848 0.9538 -0.1810 1.5753 + 223ARG HH12 3039 8.010 5.989 6.971 -0.0881 -1.1046 0.3610 + 223ARG NH2 3040 7.808 5.892 6.876 0.0486 0.5925 0.5111 + 223ARG HH21 3041 7.739 5.827 6.843 0.9719 0.6737 -1.7992 + 223ARG HH22 3042 7.797 5.905 6.974 -0.0262 -0.9159 0.7259 + 223ARG C 3043 8.339 6.025 6.550 0.2362 0.3080 -0.0245 + 223ARG O 3044 8.335 6.096 6.654 -0.0454 0.2864 0.5655 + 224SER N 3045 8.417 5.913 6.545 0.2785 -0.2979 0.4927 + 224SER HN 3046 8.398 5.847 6.472 0.8635 0.5935 -0.5011 + 224SER CA 3047 8.492 5.876 6.658 -0.0635 0.0113 0.6283 + 224SER HA 3048 8.430 5.886 6.746 1.7468 1.1290 1.8235 + 224SER CB 3049 8.534 5.730 6.648 0.7104 -0.0514 -0.3205 + 224SER HB1 3050 8.583 5.695 6.742 -0.0518 1.3121 0.6157 + 224SER HB2 3051 8.608 5.711 6.567 1.8265 3.5602 -0.3260 + 224SER OG 3052 8.422 5.646 6.637 -0.4687 -0.2151 -0.6715 + 224SER HG1 3053 8.362 5.677 6.705 -0.4204 -0.3129 -0.5829 + 224SER C 3054 8.606 5.966 6.690 -0.1231 0.1746 -0.1559 + 224SER O 3055 8.617 6.018 6.801 0.0962 0.5148 0.4084 + 225PHE N 3056 8.699 5.987 6.597 -0.5038 -0.7885 0.9545 + 225PHE HN 3057 8.686 5.947 6.506 0.9357 1.3812 -0.2983 + 225PHE CA 3058 8.815 6.076 6.608 1.0264 -0.6360 -0.1093 + 225PHE HA 3059 8.871 6.051 6.697 0.4102 0.7537 0.7006 + 225PHE CB 3060 8.907 6.057 6.484 -0.1166 -0.6838 -0.1176 + 225PHE HB1 3061 8.841 6.068 6.395 -0.7050 1.0557 0.4871 + 225PHE HB2 3062 8.952 5.956 6.475 -0.2869 -0.8681 0.9697 + 225PHE CG 3063 9.019 6.163 6.469 -0.5834 -0.1468 -0.0251 + 225PHE CD1 3064 9.146 6.144 6.528 -0.2163 -0.9143 -0.1781 + 225PHE HD1 3065 9.172 6.053 6.579 -2.4732 -0.2983 2.2947 + 225PHE CE1 3066 9.241 6.248 6.521 -0.6018 0.4219 -0.6516 + 225PHE HE1 3067 9.338 6.233 6.565 -0.7377 -0.1284 -0.5286 + 225PHE CZ 3068 9.214 6.361 6.445 -0.3702 0.3778 -0.7544 + 225PHE HZ 3069 9.290 6.437 6.433 -0.7962 0.9810 0.2832 + 225PHE CD2 3070 8.990 6.280 6.399 -0.0957 0.3378 0.2293 + 225PHE HD2 3071 8.890 6.285 6.359 0.5143 -1.4263 -1.7196 + 225PHE CE2 3072 9.088 6.379 6.385 -0.2436 -0.1846 0.1453 + 225PHE HE2 3073 9.058 6.474 6.342 3.9928 0.6658 -1.4336 + 225PHE C 3074 8.780 6.218 6.644 -0.0154 0.1551 0.2855 + 225PHE O 3075 8.824 6.260 6.747 -0.0763 -0.3498 -0.0985 + 226GLY N 3076 8.683 6.271 6.575 0.1372 -0.0608 0.5923 + 226GLY HN 3077 8.642 6.231 6.494 0.4273 -0.5646 0.6903 + 226GLY CA 3078 8.624 6.402 6.599 -0.4692 0.3125 0.4900 + 226GLY HA1 3079 8.531 6.409 6.544 -0.6046 -3.8623 -0.1117 + 226GLY HA2 3080 8.709 6.467 6.582 -0.8348 0.7157 0.1776 + 226GLY C 3081 8.581 6.435 6.738 0.7802 -0.1577 -0.0226 + 226GLY O 3082 8.608 6.541 6.792 0.8121 0.1834 0.5297 + 227ALA N 3083 8.490 6.350 6.787 -0.1003 0.5075 -0.5596 + 227ALA HN 3084 8.462 6.273 6.728 -0.9496 1.7579 -1.8678 + 227ALA CA 3085 8.446 6.371 6.917 0.0107 0.4369 -0.0134 + 227ALA HA 3086 8.402 6.469 6.924 -1.5739 -0.1833 -0.8089 + 227ALA CB 3087 8.321 6.278 6.955 -0.5669 -0.1735 -0.7113 + 227ALA HB1 3088 8.283 6.292 7.058 -1.7245 -3.5700 -0.5254 + 227ALA HB2 3089 8.336 6.168 6.947 -2.1237 -0.6169 1.5137 + 227ALA HB3 3090 8.234 6.296 6.888 -1.4273 -1.7740 -0.0857 + 227ALA C 3091 8.558 6.351 7.021 0.1690 0.9460 0.3517 + 227ALA O 3092 8.571 6.432 7.111 0.4871 0.5906 -0.0520 + 228ALA N 3093 8.647 6.244 7.001 0.2093 0.2762 0.0329 + 228ALA HN 3094 8.634 6.185 6.921 -1.2901 1.7149 -0.8421 + 228ALA CA 3095 8.765 6.216 7.085 -0.1223 0.3375 -0.4297 + 228ALA HA 3096 8.731 6.202 7.186 1.9067 1.6238 0.4824 + 228ALA CB 3097 8.820 6.082 7.027 0.6999 -0.6212 0.2550 + 228ALA HB1 3098 8.850 6.088 6.920 1.3215 -0.7341 0.4172 + 228ALA HB2 3099 8.733 6.012 7.034 1.8727 -2.2966 -1.0811 + 228ALA HB3 3100 8.897 6.041 7.096 -1.9280 -3.1616 1.9565 + 228ALA C 3101 8.860 6.333 7.085 0.0571 -0.2672 -0.0564 + 228ALA O 3102 8.907 6.368 7.188 0.0682 0.0690 -0.0526 + 229VAL N 3103 8.887 6.399 6.976 1.0004 0.4211 -0.1453 + 229VAL HN 3104 8.846 6.362 6.893 -1.0486 -1.3165 1.5240 + 229VAL CA 3105 8.966 6.513 6.965 0.1484 0.1011 0.9641 + 229VAL HA 3106 9.067 6.495 7.001 1.0952 1.3098 -0.9536 + 229VAL CB 3107 8.990 6.549 6.820 0.4786 0.6692 -0.5911 + 229VAL HB 3108 8.899 6.524 6.761 0.9279 1.2895 -1.5803 + 229VAL CG1 3109 9.037 6.697 6.792 -0.4875 -0.5522 0.2073 + 229VAL HG11 3110 9.093 6.705 6.696 0.9680 -1.6351 0.9404 + 229VAL HG12 3111 9.107 6.745 6.863 -0.7223 3.3617 -1.8810 + 229VAL HG13 3112 8.946 6.759 6.774 -2.3640 -3.1804 0.0460 + 229VAL CG2 3113 9.097 6.454 6.767 0.1419 0.0541 0.1154 + 229VAL HG21 3114 9.105 6.459 6.656 -1.3003 -2.5663 -0.1927 + 229VAL HG22 3115 9.069 6.348 6.784 1.9583 -0.4218 0.4015 + 229VAL HG23 3116 9.190 6.470 6.826 -0.1568 2.0572 0.1012 + 229VAL C 3117 8.915 6.639 7.036 -0.9908 0.3042 0.7230 + 229VAL O 3118 8.987 6.710 7.107 0.4376 -0.0399 0.4757 + 230ILE N 3119 8.787 6.669 7.015 0.7620 -0.7698 -0.0379 + 230ILE HN 3120 8.733 6.611 6.955 1.8602 -1.7524 -0.1174 + 230ILE CA 3121 8.731 6.778 7.078 -0.4840 -0.1355 -0.3584 + 230ILE HA 3122 8.794 6.866 7.070 0.5183 -0.7677 0.3982 + 230ILE CB 3123 8.611 6.823 7.000 -0.0012 0.1532 -0.2455 + 230ILE HB 3124 8.541 6.737 7.002 -2.4058 1.9949 -0.2037 + 230ILE CG2 3125 8.541 6.940 7.073 -0.1727 0.0444 -0.2610 + 230ILE HG21 3126 8.612 7.021 7.101 -0.6819 1.1056 -1.8690 + 230ILE HG22 3127 8.490 6.909 7.166 1.3958 2.6520 1.6096 + 230ILE HG23 3128 8.461 6.987 7.012 -0.0470 0.6187 0.0124 + 230ILE CG1 3129 8.642 6.863 6.853 0.1407 -0.4998 -0.3725 + 230ILE HG11 3130 8.544 6.870 6.802 -0.9979 -1.4316 1.5997 + 230ILE HG12 3131 8.700 6.786 6.797 -1.7730 -0.3847 -2.6939 + 230ILE CD 3132 8.714 6.996 6.832 -0.0572 -0.0713 0.1301 + 230ILE HD1 3133 8.796 7.002 6.906 -1.8576 -0.6565 2.3085 + 230ILE HD2 3134 8.648 7.084 6.846 -1.3749 -1.2645 2.0333 + 230ILE HD3 3135 8.748 7.001 6.726 -2.0480 -3.4354 -0.8651 + 230ILE C 3136 8.720 6.761 7.228 0.3404 -0.6277 0.0323 + 230ILE O 3137 8.746 6.856 7.297 0.1220 -0.4774 -0.5900 + 231ILE N 3138 8.677 6.650 7.285 0.2089 0.2149 1.0478 + 231ILE HN 3139 8.651 6.569 7.233 2.5103 -0.4191 0.8047 + 231ILE CA 3140 8.674 6.635 7.433 0.3505 -0.0829 0.3245 + 231ILE HA 3141 8.631 6.726 7.472 0.3719 0.4774 -0.9071 + 231ILE CB 3142 8.584 6.520 7.488 -1.0866 -0.5282 0.0018 + 231ILE HB 3143 8.492 6.535 7.428 -2.7204 -0.6278 2.3716 + 231ILE CG2 3144 8.640 6.381 7.446 -0.1206 -0.5466 -0.4847 + 231ILE HG21 3145 8.554 6.312 7.459 -0.9293 0.3510 -0.9490 + 231ILE HG22 3146 8.720 6.346 7.515 1.9402 -0.3994 -2.6854 + 231ILE HG23 3147 8.671 6.367 7.341 2.5301 -2.8826 0.4963 + 231ILE CG1 3148 8.548 6.532 7.633 -0.4074 0.1299 0.6111 + 231ILE HG11 3149 8.641 6.523 7.692 0.8267 1.3825 -1.0369 + 231ILE HG12 3150 8.494 6.440 7.666 1.5703 -0.7858 1.4562 + 231ILE CD 3151 8.472 6.661 7.674 0.3836 0.4410 0.6836 + 231ILE HD1 3152 8.527 6.753 7.648 1.9038 -0.8588 -0.9454 + 231ILE HD2 3153 8.477 6.664 7.785 0.0735 0.3683 0.7019 + 231ILE HD3 3154 8.372 6.654 7.626 1.2004 2.2736 -1.4168 + 231ILE C 3155 8.812 6.622 7.496 -0.3152 0.2255 0.1536 + 231ILE O 3156 8.839 6.665 7.607 -0.3907 0.0267 -0.3448 + 232ASN N 3157 8.903 6.560 7.422 -0.4940 -0.1196 -0.2724 + 232ASN HN 3158 8.875 6.524 7.333 -0.3487 -0.9821 0.0278 + 232ASN CA 3159 9.044 6.534 7.450 0.1184 -0.3592 -0.0387 + 232ASN HA 3160 9.053 6.445 7.390 -3.3137 -0.1809 -1.0496 + 232ASN CB 3161 9.136 6.648 7.394 -0.2761 0.4620 0.3247 + 232ASN HB1 3162 9.149 6.736 7.460 0.4618 -0.3524 1.2978 + 232ASN HB2 3163 9.106 6.682 7.292 -0.7217 0.8070 0.5710 + 232ASN CG 3164 9.280 6.599 7.391 0.0810 -0.2479 -0.1387 + 232ASN OD1 3165 9.313 6.484 7.404 -0.6263 0.8022 -0.2626 + 232ASN ND2 3166 9.371 6.698 7.359 0.4850 -0.2816 -0.6600 + 232ASN HD21 3167 9.460 6.698 7.404 0.0554 1.1981 0.2747 + 232ASN HD22 3168 9.335 6.790 7.345 0.5362 0.3068 2.5022 + 232ASN C 3169 9.079 6.487 7.585 0.4646 -0.1580 -0.6618 + 232ASN O 3170 9.129 6.558 7.675 -0.0183 0.4638 -0.1794 + 233ASP N 3171 9.039 6.362 7.611 0.0856 0.0208 0.4099 + 233ASP HN 3172 9.001 6.306 7.538 -1.1070 1.1653 0.1064 + 233ASP CA 3173 9.025 6.301 7.741 0.0099 -0.7327 -0.1494 + 233ASP HA 3174 9.096 6.348 7.807 -0.9605 -0.6355 0.8731 + 233ASP CB 3175 8.893 6.318 7.813 0.1316 0.4346 0.8298 + 233ASP HB1 3176 8.830 6.232 7.781 0.0555 0.6225 0.4630 + 233ASP HB2 3177 8.836 6.413 7.798 1.0071 0.7548 -0.6708 + 233ASP CG 3178 8.910 6.311 7.966 0.4489 0.0965 -0.3722 + 233ASP OD1 3179 9.023 6.301 8.017 -0.6681 -0.1732 -0.1721 + 233ASP OD2 3180 8.801 6.321 8.031 -0.0645 -0.0588 0.4710 + 233ASP C 3181 9.054 6.153 7.727 -0.7176 0.2570 -0.4155 + 233ASP O 3182 9.053 6.100 7.620 -0.0103 -0.3848 0.8168 + 234LYS N 3183 9.087 6.084 7.836 0.4214 -0.4686 0.9964 + 234LYS HN 3184 9.067 6.127 7.924 -2.3439 0.4332 0.0200 + 234LYS CA 3185 9.149 5.950 7.835 -0.9087 0.4621 0.8665 + 234LYS HA 3186 9.228 5.947 7.760 0.0304 -1.1970 1.8542 + 234LYS CB 3187 9.225 5.919 7.965 0.6317 -0.4487 -0.0622 + 234LYS HB1 3188 9.154 5.959 8.041 2.2353 1.6466 0.4281 + 234LYS HB2 3189 9.307 5.994 7.967 -3.0744 4.1683 -1.5829 + 234LYS CG 3190 9.257 5.775 8.000 0.2724 -0.7193 -0.2542 + 234LYS HG1 3191 9.176 5.700 8.015 0.2439 -0.4160 1.2527 + 234LYS HG2 3192 9.298 5.781 8.103 0.9373 -0.5015 -0.5276 + 234LYS CD 3193 9.374 5.720 7.913 0.1841 0.0207 0.0885 + 234LYS HD1 3194 9.454 5.793 7.887 0.5781 -1.2784 -2.6593 + 234LYS HD2 3195 9.329 5.685 7.818 -3.2528 0.4639 1.3966 + 234LYS CE 3196 9.438 5.595 7.967 0.5902 0.0151 -0.0879 + 234LYS HE1 3197 9.508 5.558 7.888 -0.3571 1.6193 -1.7322 + 234LYS HE2 3198 9.355 5.522 7.978 -0.1793 0.7930 -0.6126 + 234LYS NZ 3199 9.500 5.623 8.099 0.0307 -0.7751 0.0077 + 234LYS HZ1 3200 9.430 5.594 8.170 1.3134 0.3974 1.8344 + 234LYS HZ2 3201 9.511 5.722 8.125 0.4848 -1.5088 2.9090 + 234LYS HZ3 3202 9.590 5.575 8.121 -0.0391 -1.5661 -1.2772 + 234LYS C 3203 9.076 5.839 7.778 1.3109 0.5703 0.2531 + 234LYS O 3204 9.116 5.768 7.694 -0.1787 0.5703 0.4974 + 235LYS N 3205 8.942 5.819 7.816 0.4937 0.1006 0.5760 + 235LYS HN 3206 8.901 5.872 7.890 1.4228 1.7023 -0.0004 + 235LYS CA 3207 8.862 5.706 7.764 -0.0289 -0.6119 0.1518 + 235LYS HA 3208 8.930 5.623 7.772 -0.1459 -0.8250 -1.0259 + 235LYS CB 3209 8.741 5.671 7.859 -0.1259 -0.0043 0.3106 + 235LYS HB1 3210 8.667 5.614 7.800 -1.4470 3.1726 -1.3526 + 235LYS HB2 3211 8.683 5.764 7.879 -1.4374 -0.2137 -2.1195 + 235LYS CG 3212 8.772 5.591 7.982 -0.4955 0.0498 -0.7027 + 235LYS HG1 3213 8.677 5.566 8.033 0.1352 -1.0790 -0.0559 + 235LYS HG2 3214 8.826 5.646 8.063 1.7377 -2.2697 -0.4789 + 235LYS CD 3215 8.853 5.467 7.948 0.2805 0.5751 -0.0613 + 235LYS HD1 3216 8.883 5.416 8.043 -1.3634 1.6110 1.0850 + 235LYS HD2 3217 8.952 5.488 7.903 0.0389 1.0545 -0.3809 + 235LYS CE 3218 8.781 5.369 7.853 -0.0298 0.2151 -0.8764 + 235LYS HE1 3219 8.785 5.415 7.752 1.1180 -2.6489 -2.2416 + 235LYS HE2 3220 8.678 5.347 7.891 1.4106 -0.4028 3.2710 + 235LYS NZ 3221 8.858 5.246 7.842 -0.1469 0.6314 0.4264 + 235LYS HZ1 3222 8.960 5.260 7.835 -0.1169 0.8056 1.1001 + 235LYS HZ2 3223 8.845 5.203 7.748 1.4025 0.0549 0.4479 + 235LYS HZ3 3224 8.836 5.174 7.914 -0.8754 0.7928 0.3722 + 235LYS C 3225 8.831 5.701 7.617 0.3097 0.2714 -0.3745 + 235LYS O 3226 8.829 5.598 7.553 -0.2387 0.4152 0.2887 + 236ALA N 3227 8.815 5.823 7.568 0.1837 -0.3758 0.4950 + 236ALA HN 3228 8.804 5.902 7.627 -1.1653 0.2296 -0.4996 + 236ALA CA 3229 8.796 5.860 7.430 0.3592 -0.3300 1.0175 + 236ALA HA 3230 8.712 5.807 7.388 0.3770 0.4745 -0.0946 + 236ALA CB 3231 8.763 6.010 7.429 0.3825 0.5646 -0.2248 + 236ALA HB1 3232 8.840 6.065 7.486 -0.0529 1.3993 -0.4343 + 236ALA HB2 3233 8.659 6.024 7.464 -0.8095 -0.4122 -3.0410 + 236ALA HB3 3234 8.775 6.039 7.322 -0.7434 -0.6433 -0.7135 + 236ALA C 3235 8.914 5.822 7.342 -0.6192 0.1932 0.2759 + 236ALA O 3236 8.901 5.781 7.230 -0.2715 -0.1028 -0.4558 + 237TRP N 3237 9.033 5.833 7.404 -0.7342 -0.1612 -0.2230 + 237TRP HN 3238 9.043 5.875 7.494 -1.2703 -0.6420 0.0652 + 237TRP CA 3239 9.158 5.781 7.340 0.3745 -0.2395 0.8796 + 237TRP HA 3240 9.150 5.782 7.232 0.8282 -1.0898 0.8290 + 237TRP CB 3241 9.278 5.877 7.372 -0.3946 -0.4627 0.2646 + 237TRP HB1 3242 9.373 5.825 7.347 -0.5835 -0.3411 -0.7469 + 237TRP HB2 3243 9.277 5.890 7.483 -2.2061 1.7063 0.0833 + 237TRP CG 3244 9.267 6.006 7.294 0.5163 0.0438 -0.5695 + 237TRP CD1 3245 9.253 6.127 7.350 -1.1014 -0.0141 -0.0909 + 237TRP HD1 3246 9.266 6.147 7.455 0.3786 -0.2077 -0.2142 + 237TRP NE1 3247 9.225 6.226 7.257 0.2126 -0.3488 0.2932 + 237TRP HE1 3248 9.201 6.318 7.277 -1.1729 -0.2237 -1.6998 + 237TRP CE2 3249 9.229 6.171 7.134 -0.3479 0.5334 -0.1349 + 237TRP CD2 3250 9.250 6.032 7.155 0.1001 0.1796 0.0842 + 237TRP CE3 3251 9.253 5.955 7.041 -0.5433 0.4915 -0.2620 + 237TRP HE3 3252 9.258 5.847 7.042 -0.4324 0.4770 -1.1694 + 237TRP CZ3 3253 9.241 6.011 6.912 0.3529 0.7207 -0.2375 + 237TRP HZ3 3254 9.252 5.944 6.828 1.7894 -0.2039 0.6437 + 237TRP CZ2 3255 9.218 6.233 7.009 -0.6794 -0.3645 -0.4414 + 237TRP HZ2 3256 9.216 6.340 6.995 3.6033 -0.1592 -1.0505 + 237TRP CH2 3257 9.225 6.152 6.899 -0.3415 0.2483 0.9752 + 237TRP HH2 3258 9.208 6.197 6.802 -0.6415 -1.2150 0.3176 + 237TRP C 3259 9.200 5.634 7.359 0.0367 0.4091 -0.2507 + 237TRP O 3260 9.244 5.565 7.271 0.5721 -0.8081 -0.2804 + 238ASP N 3261 9.168 5.582 7.484 -0.0517 0.8719 0.5081 + 238ASP HN 3262 9.112 5.645 7.538 -1.1961 1.1808 -0.9776 + 238ASP CA 3263 9.187 5.442 7.523 -0.0983 0.0543 -0.6168 + 238ASP HA 3264 9.293 5.425 7.516 0.1551 0.7531 1.0960 + 238ASP CB 3265 9.148 5.439 7.671 -0.0220 0.0516 -0.2743 + 238ASP HB1 3266 9.038 5.449 7.672 0.1591 2.8478 -0.4528 + 238ASP HB2 3267 9.185 5.527 7.728 0.7166 0.3360 -1.1574 + 238ASP CG 3268 9.187 5.313 7.742 -0.2744 -0.0020 1.0135 + 238ASP OD1 3269 9.282 5.241 7.703 -0.2721 -0.4186 0.0689 + 238ASP OD2 3270 9.137 5.297 7.856 0.4885 -0.0891 -0.1863 + 238ASP C 3271 9.125 5.335 7.437 -0.1464 0.0221 0.7529 + 238ASP O 3272 9.172 5.223 7.413 0.5526 -0.1811 0.3919 + 239ASP N 3273 9.007 5.369 7.387 -1.1694 -0.1399 0.3409 + 239ASP HN 3274 8.974 5.458 7.415 -0.6208 -0.5025 2.3377 + 239ASP CA 3275 8.921 5.286 7.309 -0.6039 -0.3500 0.7262 + 239ASP HA 3276 8.949 5.182 7.318 -0.9025 -0.2836 3.0900 + 239ASP CB 3277 8.773 5.304 7.358 -0.0527 0.1977 -0.5517 + 239ASP HB1 3278 8.713 5.252 7.280 -0.3449 -1.8927 0.9739 + 239ASP HB2 3279 8.730 5.406 7.369 1.1430 0.6659 -0.0371 + 239ASP CG 3280 8.749 5.227 7.492 0.3052 -0.2660 0.1162 + 239ASP OD1 3281 8.837 5.205 7.577 0.3925 0.6873 0.6335 + 239ASP OD2 3282 8.628 5.196 7.520 0.2482 -0.0145 -0.3212 + 239ASP C 3283 8.938 5.312 7.160 -1.2203 0.0049 0.0039 + 239ASP O 3284 8.873 5.250 7.077 0.0498 -0.0496 -0.0956 + 240HSD N 3285 9.027 5.407 7.120 0.7488 0.0951 -0.3446 + 240HSD HN 3286 9.093 5.452 7.179 -0.6067 -0.3521 1.5829 + 240HSD CA 3287 9.022 5.464 6.988 -0.2409 0.0346 0.5864 + 240HSD HA 3288 8.924 5.508 6.973 -0.0870 0.6637 1.3823 + 240HSD CB 3289 9.115 5.581 6.980 -0.1252 -0.1289 -0.0656 + 240HSD HB1 3290 9.219 5.546 6.961 -0.7382 -1.1242 -1.8434 + 240HSD HB2 3291 9.133 5.624 7.081 3.1608 -3.2346 0.9051 + 240HSD ND1 3292 8.940 5.757 6.922 -0.2422 0.0690 0.1579 + 240HSD HD1 3293 8.902 5.767 7.014 -2.0985 -1.0839 -0.4339 + 240HSD CG 3294 9.058 5.686 6.888 -0.0947 0.0866 -0.6030 + 240HSD CE1 3295 8.909 5.838 6.819 -0.6962 -0.2258 -0.1762 + 240HSD HE1 3296 8.819 5.900 6.823 0.2870 1.2110 0.5596 + 240HSD NE2 3297 8.991 5.827 6.718 0.5936 0.4358 -0.4983 + 240HSD CD2 3298 9.088 5.734 6.763 0.3409 -0.1650 -0.3851 + 240HSD HD2 3299 9.160 5.696 6.692 -0.7255 -0.3119 -1.4249 + 240HSD C 3300 9.049 5.368 6.871 0.1505 -0.0804 0.0132 + 240HSD O 3301 8.987 5.390 6.769 0.3579 -0.1545 0.5646 + 241TRP N 3302 9.142 5.271 6.880 0.7681 0.0970 0.8423 + 241TRP HN 3303 9.184 5.258 6.970 -0.6685 -1.7722 1.3075 + 241TRP CA 3304 9.178 5.179 6.768 -0.0327 0.4195 -0.4058 + 241TRP HA 3305 9.210 5.245 6.689 -1.8230 1.8166 -0.0376 + 241TRP CB 3306 9.286 5.079 6.803 0.9661 0.1867 -0.0127 + 241TRP HB1 3307 9.367 5.154 6.821 -0.5523 1.1303 3.7960 + 241TRP HB2 3308 9.322 5.015 6.720 0.8325 1.5734 -1.1790 + 241TRP CG 3309 9.271 4.993 6.930 0.2329 0.4915 -0.5484 + 241TRP CD1 3310 9.275 5.028 7.062 0.8625 -0.6033 0.4538 + 241TRP HD1 3311 9.322 5.114 7.106 -0.0151 1.1208 -1.8302 + 241TRP NE1 3312 9.217 4.923 7.141 -0.4893 0.0830 -0.7669 + 241TRP HE1 3313 9.247 4.910 7.233 1.8104 2.3869 -1.0531 + 241TRP CE2 3314 9.183 4.821 7.058 0.2160 0.0525 -0.8277 + 241TRP CD2 3315 9.220 4.862 6.928 0.6951 -0.5782 -0.1110 + 241TRP CE3 3316 9.184 4.767 6.824 0.1783 -0.5451 0.3044 + 241TRP HE3 3317 9.189 4.788 6.718 -1.7306 -4.2385 -0.6925 + 241TRP CZ3 3318 9.113 4.646 6.856 -0.0515 0.4762 -0.3502 + 241TRP HZ3 3319 9.091 4.575 6.778 1.1454 1.3817 -1.5486 + 241TRP CZ2 3320 9.132 4.699 7.097 0.3390 0.5878 0.5019 + 241TRP HZ2 3321 9.105 4.682 7.200 0.6443 -0.9707 0.3483 + 241TRP CH2 3322 9.093 4.616 6.990 0.0942 -0.2090 -0.4691 + 241TRP HH2 3323 9.025 4.539 7.024 -0.9381 1.7139 2.1729 + 241TRP C 3324 9.063 5.087 6.716 -0.3461 0.4901 0.3390 + 241TRP O 3325 9.059 5.063 6.594 -0.2546 0.0896 -0.1810 + 242ILE N 3326 8.970 5.051 6.804 -0.2085 0.6978 0.3576 + 242ILE HN 3327 8.996 5.079 6.896 0.1365 -1.3906 0.9408 + 242ILE CA 3328 8.848 4.968 6.785 0.5429 1.1453 0.6231 + 242ILE HA 3329 8.882 4.870 6.756 1.3095 1.8976 -1.2182 + 242ILE CB 3330 8.763 4.950 6.914 0.4576 0.0753 -0.2202 + 242ILE HB 3331 8.720 5.050 6.938 -1.4874 -0.6779 -0.4037 + 242ILE CG2 3332 8.630 4.874 6.893 -0.6144 -0.8047 -0.4465 + 242ILE HG21 3333 8.552 4.914 6.960 0.2780 0.9509 -0.4149 + 242ILE HG22 3334 8.662 4.769 6.911 0.1236 -0.5119 -0.0328 + 242ILE HG23 3335 8.599 4.892 6.788 0.3011 -0.1055 -0.6087 + 242ILE CG1 3336 8.837 4.917 7.041 0.0427 0.2689 0.9233 + 242ILE HG11 3337 8.928 4.980 7.052 1.7135 -1.6340 -1.0063 + 242ILE HG12 3338 8.868 4.811 7.049 -2.2753 -0.6644 -1.2488 + 242ILE CD 3339 8.753 4.941 7.165 0.4542 0.5267 -0.6434 + 242ILE HD1 3340 8.738 5.051 7.174 0.1876 0.4415 -0.0071 + 242ILE HD2 3341 8.800 4.896 7.254 0.3509 1.4076 -0.1288 + 242ILE HD3 3342 8.650 4.903 7.151 0.2897 1.7377 -3.4273 + 242ILE C 3343 8.766 5.032 6.673 0.1279 0.6631 0.5477 + 242ILE O 3344 8.710 4.961 6.588 -1.2355 -0.7750 0.3002 + 243PHE N 3345 8.755 5.167 6.677 0.3799 0.3669 0.5873 + 243PHE HN 3346 8.799 5.222 6.747 -0.1526 1.9212 -0.2503 + 243PHE CA 3347 8.664 5.247 6.595 -0.2126 1.0500 -0.6373 + 243PHE HA 3348 8.575 5.187 6.579 0.7229 -1.0986 1.6376 + 243PHE CB 3349 8.608 5.382 6.662 0.6724 -0.0909 -0.6263 + 243PHE HB1 3350 8.527 5.424 6.598 -1.6031 -2.0095 0.8131 + 243PHE HB2 3351 8.692 5.453 6.677 -0.9959 1.5947 1.2800 + 243PHE CG 3352 8.547 5.352 6.798 -0.1342 0.0473 0.1567 + 243PHE CD1 3353 8.426 5.289 6.797 -0.5884 0.1290 0.5848 + 243PHE HD1 3354 8.391 5.266 6.697 0.8720 -1.0911 0.3047 + 243PHE CE1 3355 8.357 5.253 6.918 -0.2071 -0.3973 -0.0141 + 243PHE HE1 3356 8.260 5.207 6.924 -0.2210 -0.4283 -0.4587 + 243PHE CZ 3357 8.425 5.275 7.038 0.0975 -0.9334 -0.2160 + 243PHE HZ 3358 8.373 5.265 7.131 -0.1153 0.9146 -0.1032 + 243PHE CD2 3359 8.607 5.388 6.920 -0.2619 0.1185 0.9693 + 243PHE HD2 3360 8.702 5.438 6.924 0.2818 -0.8716 0.6968 + 243PHE CE2 3361 8.542 5.354 7.043 -0.0130 0.1234 0.2764 + 243PHE HE2 3362 8.581 5.374 7.141 -0.4939 1.9868 0.1210 + 243PHE C 3363 8.733 5.289 6.470 -0.0693 0.1295 0.3347 + 243PHE O 3364 8.669 5.360 6.392 -0.2701 -0.7176 0.2132 + 244TRP N 3365 8.856 5.237 6.451 0.1289 -0.5036 -0.1417 + 244TRP HN 3366 8.897 5.191 6.529 1.2733 0.1595 -0.3374 + 244TRP CA 3367 8.928 5.252 6.323 -0.2120 -0.8515 0.0868 + 244TRP HA 3368 8.862 5.306 6.257 -0.5661 -1.7509 -0.3106 + 244TRP CB 3369 9.072 5.313 6.341 -1.0776 0.2075 -0.3294 + 244TRP HB1 3370 9.144 5.291 6.260 1.1176 0.0664 1.5777 + 244TRP HB2 3371 9.124 5.259 6.423 2.2575 0.2618 -2.2348 + 244TRP CG 3372 9.082 5.457 6.359 -0.5987 0.1293 -0.1463 + 244TRP CD1 3373 9.076 5.543 6.470 0.5908 0.2611 -0.4541 + 244TRP HD1 3374 9.081 5.503 6.570 1.9859 -1.0233 -1.0087 + 244TRP NE1 3375 9.070 5.664 6.430 0.5666 -0.2608 0.0193 + 244TRP HE1 3376 9.050 5.731 6.498 1.0261 0.0822 -0.1725 + 244TRP CE2 3377 9.072 5.670 6.288 0.2363 -0.1606 -0.2710 + 244TRP CD2 3378 9.085 5.542 6.240 0.3760 -0.4164 -0.5506 + 244TRP CE3 3379 9.080 5.519 6.106 -0.3060 0.1580 -0.0833 + 244TRP HE3 3380 9.088 5.423 6.058 -0.7072 1.3421 -2.6996 + 244TRP CZ3 3381 9.072 5.623 6.020 -0.2626 -0.6628 1.4093 + 244TRP HZ3 3382 9.069 5.600 5.914 -1.3935 0.0032 1.2852 + 244TRP CZ2 3383 9.054 5.778 6.206 0.0891 -0.1854 -0.0437 + 244TRP HZ2 3384 9.052 5.881 6.237 0.3323 0.4465 -1.9607 + 244TRP CH2 3385 9.059 5.755 6.066 0.0730 1.1948 -0.3543 + 244TRP HH2 3386 9.051 5.840 5.999 0.2992 0.1194 -1.7996 + 244TRP C 3387 8.942 5.115 6.260 0.0695 -0.3217 -0.2590 + 244TRP O 3388 8.896 5.079 6.154 -0.1473 -0.0030 0.0933 + 245VAL N 3389 9.014 5.020 6.330 -0.3191 -0.2386 0.1193 + 245VAL HN 3390 9.049 5.046 6.419 2.4208 -0.3831 -0.8232 + 245VAL CA 3391 9.034 4.884 6.281 -0.3055 0.2039 -0.0658 + 245VAL HA 3392 9.076 4.896 6.182 0.6171 -3.0709 -0.1859 + 245VAL CB 3393 9.128 4.809 6.377 -0.0693 -0.2377 -0.2838 + 245VAL HB 3394 9.106 4.841 6.482 1.2275 1.5906 -0.5290 + 245VAL CG1 3395 9.124 4.657 6.375 0.1021 0.3115 0.0628 + 245VAL HG11 3396 9.204 4.626 6.446 -0.0423 2.5152 1.2433 + 245VAL HG12 3397 9.130 4.613 6.273 0.2771 -3.4291 1.5364 + 245VAL HG13 3398 9.030 4.623 6.421 0.7769 -0.5375 0.8461 + 245VAL CG2 3399 9.269 4.865 6.346 -0.3915 0.2257 0.0652 + 245VAL HG21 3400 9.289 4.968 6.385 -1.8782 1.0060 -1.1059 + 245VAL HG22 3401 9.305 4.857 6.242 1.5822 2.1813 0.4935 + 245VAL HG23 3402 9.348 4.804 6.395 0.2313 -0.2733 -1.5080 + 245VAL C 3403 8.910 4.800 6.255 0.3518 0.2503 0.5850 + 245VAL O 3404 8.890 4.734 6.149 -0.6494 0.2442 -0.2250 + 246GLY N 3405 8.810 4.807 6.347 0.5480 0.3039 -0.0003 + 246GLY HN 3406 8.831 4.868 6.423 -0.1814 0.4218 0.1102 + 246GLY CA 3407 8.675 4.751 6.334 0.6769 -0.3077 0.4311 + 246GLY HA1 3408 8.624 4.770 6.427 0.8306 -0.8286 0.6235 + 246GLY HA2 3409 8.695 4.645 6.329 0.1394 -0.4251 0.6948 + 246GLY C 3410 8.586 4.783 6.220 -0.3490 -0.0490 0.4005 + 246GLY O 3411 8.566 4.698 6.130 0.6601 -0.0666 0.1324 + 247PRO N 3412 8.554 4.918 6.200 0.1847 0.0071 0.0263 + 247PRO CD 3413 8.547 5.020 6.311 -0.0952 0.2591 -0.5319 + 247PRO HD1 3414 8.649 5.059 6.332 0.3866 -0.8320 -0.7967 + 247PRO HD2 3415 8.507 4.995 6.411 -2.8435 3.3961 -0.6797 + 247PRO CA 3416 8.492 4.970 6.078 -0.4123 0.0581 -0.0188 + 247PRO HA 3417 8.403 4.909 6.066 -0.0687 -0.4212 -0.1849 + 247PRO CB 3418 8.476 5.120 6.105 0.8591 0.7132 -0.3892 + 247PRO HB1 3419 8.396 5.159 6.039 1.9267 2.0780 -0.9176 + 247PRO HB2 3420 8.572 5.172 6.085 2.4935 -1.5745 1.0437 + 247PRO CG 3421 8.451 5.131 6.253 -0.0470 0.1597 -0.2793 + 247PRO HG1 3422 8.467 5.233 6.293 -1.0655 0.6061 -0.9774 + 247PRO HG2 3423 8.354 5.093 6.289 0.7517 -2.1439 -0.3730 + 247PRO C 3424 8.568 4.937 5.948 0.2337 0.4504 -0.2992 + 247PRO O 3425 8.500 4.905 5.850 0.1114 0.1201 0.2293 + 248PHE N 3426 8.699 4.950 5.946 -0.0554 -0.2176 -0.2515 + 248PHE HN 3427 8.744 4.988 6.026 1.8196 -1.2141 -0.7827 + 248PHE CA 3428 8.778 4.908 5.836 0.0086 0.0090 -0.1586 + 248PHE HA 3429 8.740 4.958 5.748 0.7312 -3.5220 -2.6578 + 248PHE CB 3430 8.924 4.945 5.840 -0.5533 0.4154 -0.3186 + 248PHE HB1 3431 8.993 4.882 5.780 -0.2667 1.4210 -1.0694 + 248PHE HB2 3432 8.947 4.943 5.949 -0.1482 -2.5799 -0.3771 + 248PHE CG 3433 8.947 5.088 5.797 1.1788 -0.0744 0.3271 + 248PHE CD1 3434 8.866 5.201 5.833 -0.3522 0.3574 -0.1766 + 248PHE HD1 3435 8.786 5.177 5.902 0.6645 -0.1889 0.8410 + 248PHE CE1 3436 8.895 5.325 5.783 0.1299 -0.4526 0.3655 + 248PHE HE1 3437 8.843 5.414 5.817 -1.5182 -1.0228 -0.5846 + 248PHE CZ 3438 8.993 5.343 5.684 0.5666 0.4317 0.4748 + 248PHE HZ 3439 9.011 5.445 5.653 0.7874 0.6834 1.3743 + 248PHE CD2 3440 9.058 5.110 5.715 -0.2429 1.1508 0.2714 + 248PHE HD2 3441 9.130 5.032 5.694 -0.3171 1.4299 -1.1148 + 248PHE CE2 3442 9.075 5.233 5.653 0.5512 0.6005 0.1227 + 248PHE HE2 3443 9.161 5.247 5.589 0.2439 0.3908 -0.3458 + 248PHE C 3444 8.752 4.760 5.791 -0.0179 0.6230 0.3416 + 248PHE O 3445 8.718 4.727 5.672 -0.1197 0.5509 -0.0535 + 249VAL N 3446 8.774 4.669 5.889 -0.4716 0.6820 0.3752 + 249VAL HN 3447 8.797 4.692 5.983 -0.9252 0.4336 0.5542 + 249VAL CA 3448 8.753 4.527 5.875 -0.5413 -0.0250 0.2333 + 249VAL HA 3449 8.820 4.497 5.796 0.6628 -2.0314 1.8925 + 249VAL CB 3450 8.795 4.441 6.001 0.6583 -0.4957 0.7691 + 249VAL HB 3451 8.748 4.490 6.089 1.1679 -2.6597 2.3260 + 249VAL CG1 3452 8.735 4.297 5.991 -0.2393 0.8271 -0.6385 + 249VAL HG11 3453 8.627 4.303 6.015 0.0798 -0.3533 1.3522 + 249VAL HG12 3454 8.765 4.242 6.083 -1.9273 -0.5181 -0.8437 + 249VAL HG13 3455 8.763 4.243 5.898 0.7016 0.4807 -0.1734 + 249VAL CG2 3456 8.946 4.430 6.028 0.0651 -0.2952 0.2551 + 249VAL HG21 3457 8.999 4.523 6.060 0.0591 -0.7162 1.5361 + 249VAL HG22 3458 8.993 4.392 5.934 -2.1395 -1.1159 -0.5765 + 249VAL HG23 3459 8.951 4.356 6.110 -1.8181 -1.3901 -0.5478 + 249VAL C 3460 8.606 4.494 5.826 -0.3492 0.4007 0.3496 + 249VAL O 3461 8.589 4.432 5.722 0.1325 0.0799 -0.3847 + 250GLY N 3462 8.500 4.549 5.887 0.4533 -0.2317 0.1691 + 250GLY HN 3463 8.515 4.621 5.954 -0.3705 1.1409 -1.0475 + 250GLY CA 3464 8.366 4.529 5.839 -0.0258 -0.3182 -0.3383 + 250GLY HA1 3465 8.294 4.569 5.909 -0.2888 -1.4839 0.0776 + 250GLY HA2 3466 8.341 4.426 5.820 -1.4252 0.1250 -1.0779 + 250GLY C 3467 8.331 4.589 5.708 0.5286 -0.9503 -0.4386 + 250GLY O 3468 8.245 4.537 5.647 0.1296 -0.1071 -0.0052 + 251ALA N 3469 8.388 4.703 5.665 0.3475 -0.8236 1.1170 + 251ALA HN 3470 8.439 4.759 5.730 1.9317 1.7657 -2.0715 + 251ALA CA 3471 8.359 4.750 5.525 0.3444 0.0766 -0.4096 + 251ALA HA 3472 8.252 4.757 5.511 -0.4368 -2.1074 3.1202 + 251ALA CB 3473 8.401 4.892 5.524 -0.0202 -0.2288 -0.6984 + 251ALA HB1 3474 8.376 4.959 5.439 -1.5795 0.6632 0.4128 + 251ALA HB2 3475 8.509 4.900 5.547 0.1566 -1.0082 -1.2449 + 251ALA HB3 3476 8.365 4.943 5.616 -0.8677 -3.4675 0.8934 + 251ALA C 3477 8.422 4.673 5.420 0.3897 -0.3781 0.7901 + 251ALA O 3478 8.355 4.656 5.315 0.0946 0.5909 -0.3445 + 252LEU N 3479 8.552 4.625 5.435 0.8014 -0.8339 -0.0468 + 252LEU HN 3480 8.596 4.650 5.521 0.4039 -1.3922 0.3249 + 252LEU CA 3481 8.621 4.527 5.356 -0.0843 -0.3576 0.2678 + 252LEU HA 3482 8.627 4.565 5.255 0.9203 -0.5442 0.2453 + 252LEU CB 3483 8.764 4.498 5.406 -0.5239 -0.5955 -0.3275 + 252LEU HB1 3484 8.753 4.501 5.517 1.4826 -0.3324 -0.1038 + 252LEU HB2 3485 8.824 4.587 5.380 -0.1209 -1.2070 -1.5831 + 252LEU CG 3486 8.828 4.360 5.370 0.0543 -0.3551 0.1953 + 252LEU HG 3487 8.753 4.281 5.395 -2.3380 0.8691 -2.5487 + 252LEU CD1 3488 8.867 4.333 5.221 0.1503 0.5375 0.0621 + 252LEU HD11 3489 8.945 4.407 5.190 1.7621 -0.7242 0.9340 + 252LEU HD12 3490 8.779 4.324 5.153 -1.0579 -0.6340 1.7190 + 252LEU HD13 3491 8.921 4.236 5.217 1.0386 1.0336 -0.4386 + 252LEU CD2 3492 8.960 4.342 5.449 0.4413 -0.0596 0.5729 + 252LEU HD21 3493 9.039 4.408 5.408 0.8085 -0.5064 0.5520 + 252LEU HD22 3494 8.990 4.236 5.438 -1.7635 -0.8272 1.5964 + 252LEU HD23 3495 8.942 4.345 5.559 0.1811 -2.9005 0.6831 + 252LEU C 3496 8.540 4.403 5.346 -0.2218 -0.1080 0.4925 + 252LEU O 3497 8.529 4.343 5.241 -0.2843 -0.2966 0.1324 + 253ALA N 3498 8.480 4.348 5.455 0.4796 -0.0227 -0.6594 + 253ALA HN 3499 8.501 4.393 5.541 -1.9302 -0.4215 0.1893 + 253ALA CA 3500 8.396 4.236 5.458 0.6295 -0.5629 -0.7425 + 253ALA HA 3501 8.447 4.151 5.416 0.8145 -0.6176 -0.4137 + 253ALA CB 3502 8.363 4.201 5.608 0.2134 0.0015 -0.0686 + 253ALA HB1 3503 8.458 4.186 5.664 0.0349 0.8448 0.4871 + 253ALA HB2 3504 8.294 4.115 5.619 0.1522 0.1224 0.5881 + 253ALA HB3 3505 8.313 4.282 5.666 3.0721 3.0790 -1.5689 + 253ALA C 3506 8.262 4.243 5.385 0.2030 0.0477 0.1210 + 253ALA O 3507 8.225 4.152 5.314 0.1164 -0.1993 -0.4272 + 254ALA N 3508 8.185 4.353 5.405 0.1335 -0.0246 -0.0942 + 254ALA HN 3509 8.210 4.423 5.473 0.4747 0.1602 -0.4055 + 254ALA CA 3510 8.074 4.388 5.327 -1.0282 0.7299 -0.0177 + 254ALA HA 3511 8.017 4.297 5.334 3.5762 -2.3898 1.9231 + 254ALA CB 3512 8.011 4.513 5.384 0.4249 0.0114 0.2879 + 254ALA HB1 3513 8.087 4.593 5.371 1.4296 -0.9529 0.0573 + 254ALA HB2 3514 7.977 4.505 5.489 2.3144 -0.6634 0.8848 + 254ALA HB3 3515 7.923 4.534 5.319 0.1624 -2.3200 -0.1850 + 254ALA C 3516 8.100 4.408 5.180 -0.6678 -0.3500 0.1591 + 254ALA O 3517 8.024 4.356 5.098 0.1569 -0.2508 0.6438 + 255ALA N 3518 8.205 4.482 5.141 -0.1592 -0.1467 0.6835 + 255ALA HN 3519 8.258 4.532 5.210 -0.8596 0.4375 0.8013 + 255ALA CA 3520 8.254 4.496 4.997 -0.1555 -0.4609 0.3524 + 255ALA HA 3521 8.167 4.518 4.937 0.0393 -2.3878 -0.7178 + 255ALA CB 3522 8.361 4.611 4.983 -0.3156 0.9290 0.2439 + 255ALA HB1 3523 8.395 4.628 4.879 0.1391 2.4924 0.6253 + 255ALA HB2 3524 8.450 4.568 5.033 0.4244 0.6232 -1.2726 + 255ALA HB3 3525 8.342 4.704 5.041 0.1080 0.9428 0.3608 + 255ALA C 3526 8.299 4.363 4.928 -0.3058 -0.1568 -0.8612 + 255ALA O 3527 8.261 4.329 4.816 0.7134 -0.1737 -0.2757 + 256ALA N 3528 8.372 4.277 5.001 -0.1447 -0.3420 0.0161 + 256ALA HN 3529 8.419 4.298 5.086 -0.8748 1.5119 -0.0074 + 256ALA CA 3530 8.404 4.147 4.958 0.6524 0.4036 -0.0376 + 256ALA HA 3531 8.453 4.150 4.862 -0.6350 -0.2194 -0.7443 + 256ALA CB 3532 8.494 4.078 5.065 -0.1809 0.3200 0.6832 + 256ALA HB1 3533 8.582 4.143 5.083 1.1504 -1.2306 -0.0468 + 256ALA HB2 3534 8.521 3.984 5.013 -0.6931 0.0768 0.8518 + 256ALA HB3 3535 8.438 4.054 5.157 2.1939 -0.8969 1.8955 + 256ALA C 3536 8.277 4.062 4.939 -0.1369 -0.3436 1.0250 + 256ALA O 3537 8.256 3.983 4.846 -0.1496 0.3655 0.8157 + 257TYR N 3538 8.181 4.065 5.039 -0.5776 0.2675 0.1443 + 257TYR HN 3539 8.190 4.120 5.122 0.1712 -0.6846 0.7094 + 257TYR CA 3540 8.047 4.013 5.029 0.1486 -0.3575 0.5879 + 257TYR HA 3541 8.052 3.909 5.002 -1.5862 -0.2222 -0.3915 + 257TYR CB 3542 7.978 4.032 5.170 0.2058 -0.5357 -0.4946 + 257TYR HB1 3543 7.979 4.138 5.205 -2.2435 -1.1987 1.9469 + 257TYR HB2 3544 8.032 3.964 5.240 -1.7887 -1.2748 0.3998 + 257TYR CG 3545 7.832 3.995 5.179 -0.1712 0.0218 0.7484 + 257TYR CD1 3546 7.789 3.864 5.149 1.0802 0.4196 -0.0658 + 257TYR HD1 3547 7.863 3.785 5.144 1.8421 1.1381 -0.2215 + 257TYR CE1 3548 7.654 3.836 5.153 -0.6493 -0.1267 -0.3191 + 257TYR HE1 3549 7.616 3.736 5.140 0.6599 -1.1652 2.9158 + 257TYR CZ 3550 7.557 3.939 5.180 0.8795 -0.3746 -0.1915 + 257TYR OH 3551 7.423 3.904 5.206 -0.3402 -0.0455 -0.4374 + 257TYR HH 3552 7.369 3.983 5.215 -0.2708 -0.0886 0.4979 + 257TYR CD2 3553 7.736 4.093 5.205 0.2405 -0.4141 -0.3776 + 257TYR HD2 3554 7.771 4.191 5.234 -1.3338 0.2672 -0.6910 + 257TYR CE2 3555 7.601 4.067 5.218 0.5142 0.2381 0.3028 + 257TYR HE2 3556 7.529 4.146 5.231 0.5289 0.3932 -0.4807 + 257TYR C 3557 7.963 4.066 4.910 -0.2383 0.7419 -0.2904 + 257TYR O 3558 7.902 3.988 4.838 -0.9645 0.1064 -0.1044 + 258HSD N 3559 7.951 4.199 4.875 0.1745 -0.2307 0.5900 + 258HSD HN 3560 7.993 4.267 4.935 0.4267 -1.3441 1.7067 + 258HSD CA 3561 7.886 4.242 4.753 0.8572 -0.0923 -0.2082 + 258HSD HA 3562 7.790 4.193 4.750 -0.1010 1.6441 0.7796 + 258HSD CB 3563 7.859 4.395 4.778 0.2362 -0.3822 0.2397 + 258HSD HB1 3564 7.949 4.461 4.775 1.0856 -1.5444 -0.9457 + 258HSD HB2 3565 7.825 4.416 4.882 -0.0147 2.8112 -0.3696 + 258HSD ND1 3566 7.744 4.487 4.558 -0.5525 -0.0567 -0.0830 + 258HSD HD1 3567 7.829 4.487 4.505 -0.8339 -0.2452 -0.5482 + 258HSD CG 3568 7.740 4.435 4.686 -0.3745 -0.2349 0.9269 + 258HSD CE1 3569 7.622 4.535 4.525 -0.6072 -0.3465 -0.0285 + 258HSD HE1 3570 7.619 4.598 4.436 -1.0245 0.9505 0.8720 + 258HSD NE2 3571 7.537 4.512 4.620 0.2458 1.0805 0.2104 + 258HSD CD2 3572 7.609 4.459 4.726 -0.6754 0.4931 -0.3533 + 258HSD HD2 3573 7.559 4.423 4.815 -1.1030 -1.1361 -1.2227 + 258HSD C 3574 7.958 4.205 4.630 -0.7243 -0.5849 -0.2237 + 258HSD O 3575 7.902 4.146 4.535 -0.3992 -0.5726 -0.2076 + 259GLN N 3576 8.089 4.225 4.618 -0.2931 -0.1927 -0.0089 + 259GLN HN 3577 8.140 4.270 4.691 0.3616 0.3339 -0.7656 + 259GLN CA 3578 8.175 4.206 4.500 -0.2009 -0.2583 -0.1049 + 259GLN HA 3579 8.132 4.255 4.414 -0.2693 2.2761 1.2685 + 259GLN CB 3580 8.319 4.255 4.534 0.4964 0.7008 -0.4726 + 259GLN HB1 3581 8.362 4.191 4.615 0.7421 -0.1311 -1.2533 + 259GLN HB2 3582 8.301 4.354 4.582 -1.1262 0.1219 0.1866 + 259GLN CG 3583 8.430 4.265 4.424 0.4338 -0.5363 0.5249 + 259GLN HG1 3584 8.460 4.161 4.399 1.6193 -0.7967 2.8053 + 259GLN HG2 3585 8.511 4.326 4.468 0.6985 -0.2144 -0.3723 + 259GLN CD 3586 8.393 4.337 4.294 -0.1107 -1.1689 -0.4423 + 259GLN OE1 3587 8.308 4.429 4.295 -0.0307 -0.2404 0.7989 + 259GLN NE2 3588 8.451 4.308 4.176 -0.4816 0.2187 0.1598 + 259GLN HE21 3589 8.426 4.357 4.093 1.7438 -0.4851 -0.9968 + 259GLN HE22 3590 8.532 4.250 4.173 -0.4361 0.1862 1.4925 + 259GLN C 3591 8.188 4.057 4.457 -0.5636 -0.2292 -1.1531 + 259GLN O 3592 8.187 4.026 4.340 -0.0627 0.1133 0.4541 + 260TYR N 3593 8.209 3.965 4.553 -0.1410 -0.4323 0.1208 + 260TYR HN 3594 8.212 4.001 4.646 0.5923 1.9045 -0.7155 + 260TYR CA 3595 8.236 3.824 4.521 0.1991 0.9100 0.5250 + 260TYR HA 3596 8.250 3.818 4.414 -1.1085 -0.1883 0.3933 + 260TYR CB 3597 8.347 3.763 4.607 -0.3479 -0.4778 0.3248 + 260TYR HB1 3598 8.363 3.654 4.597 -0.0572 -0.3941 -0.1510 + 260TYR HB2 3599 8.336 3.794 4.713 -0.1867 -1.0886 0.5180 + 260TYR CG 3600 8.482 3.821 4.555 0.1170 -0.5301 -0.7931 + 260TYR CD1 3601 8.524 3.788 4.427 0.0915 -0.3602 0.0936 + 260TYR HD1 3602 8.468 3.721 4.363 -1.6412 -2.0730 3.1474 + 260TYR CE1 3603 8.648 3.830 4.384 0.6113 -0.1214 0.2399 + 260TYR HE1 3604 8.675 3.808 4.282 -1.3377 0.7127 -0.5011 + 260TYR CZ 3605 8.730 3.912 4.456 -0.3417 -0.0920 -0.7047 + 260TYR OH 3606 8.846 3.962 4.394 0.0304 0.5033 -0.0515 + 260TYR HH 3607 8.857 3.921 4.308 3.0573 0.2125 0.3640 + 260TYR CD2 3608 8.557 3.916 4.628 0.8363 0.0904 0.4527 + 260TYR HD2 3609 8.519 3.940 4.726 0.0876 -2.6624 0.9246 + 260TYR CE2 3610 8.682 3.962 4.583 -0.1372 -0.1385 -0.4312 + 260TYR HE2 3611 8.741 4.036 4.633 0.6024 -0.8953 -0.1685 + 260TYR C 3612 8.113 3.747 4.550 -0.2243 0.7698 0.8908 + 260TYR O 3613 8.071 3.659 4.476 0.0402 -0.0579 0.0939 + 261ILE N 3614 8.043 3.772 4.669 0.2016 -0.0948 -0.0488 + 261ILE HN 3615 8.080 3.837 4.734 0.6494 0.3172 -0.7047 + 261ILE CA 3616 7.944 3.677 4.710 -0.0842 0.1797 -0.3016 + 261ILE HA 3617 7.962 3.580 4.665 -2.3251 -0.3960 -0.0873 + 261ILE CB 3618 7.947 3.642 4.859 0.2356 0.6457 0.1035 + 261ILE HB 3619 7.920 3.739 4.909 0.1407 1.4131 -1.3857 + 261ILE CG2 3620 7.839 3.533 4.888 0.2619 0.7595 -1.4181 + 261ILE HG21 3621 7.847 3.489 4.989 -2.2413 1.7678 -0.6890 + 261ILE HG22 3622 7.833 3.447 4.817 1.6881 -1.4223 0.9378 + 261ILE HG23 3623 7.743 3.588 4.900 0.1038 0.1505 0.3053 + 261ILE CG1 3624 8.083 3.601 4.906 -0.3846 -0.0106 -0.0711 + 261ILE HG11 3625 8.159 3.674 4.870 -1.8398 0.2737 -2.8564 + 261ILE HG12 3626 8.110 3.499 4.871 0.0931 -0.3226 1.1585 + 261ILE CD 3627 8.099 3.593 5.061 0.7385 -0.5412 -0.3973 + 261ILE HD1 3628 8.003 3.550 5.096 -0.1374 2.0419 0.6255 + 261ILE HD2 3629 8.111 3.698 5.098 -0.5989 -0.5549 0.1115 + 261ILE HD3 3630 8.190 3.534 5.085 1.6555 0.5478 -1.1045 + 261ILE C 3631 7.809 3.708 4.648 0.6372 0.1005 0.0399 + 261ILE O 3632 7.763 3.624 4.566 0.2275 0.0361 0.3547 + 262LEU N 3633 7.757 3.833 4.661 0.0600 0.3293 -0.5090 + 262LEU HN 3634 7.796 3.901 4.723 0.0178 0.5472 -0.7196 + 262LEU CA 3635 7.644 3.866 4.580 0.4604 -0.8110 0.0274 + 262LEU HA 3636 7.567 3.790 4.582 -1.3927 0.9249 -0.7656 + 262LEU CB 3637 7.583 3.990 4.640 -0.7551 -0.0471 -0.0271 + 262LEU HB1 3638 7.486 4.023 4.599 -0.9641 -0.4520 0.1333 + 262LEU HB2 3639 7.651 4.077 4.634 0.0547 -0.6295 0.4011 + 262LEU CG 3640 7.539 3.964 4.792 0.5624 -0.2643 0.5142 + 262LEU HG 3641 7.623 3.914 4.846 0.9705 0.6350 0.7237 + 262LEU CD1 3642 7.504 4.092 4.863 -0.0581 0.0825 -0.4231 + 262LEU HD11 3643 7.578 4.173 4.845 0.0879 -0.0682 -0.5072 + 262LEU HD12 3644 7.491 4.079 4.972 1.7020 1.9305 0.0790 + 262LEU HD13 3645 7.407 4.129 4.821 0.2550 0.1238 -1.1327 + 262LEU CD2 3646 7.421 3.868 4.801 0.3923 -0.1194 0.8205 + 262LEU HD21 3647 7.386 3.858 4.906 2.4769 -1.3880 1.4651 + 262LEU HD22 3648 7.446 3.768 4.761 2.0205 1.4297 -2.3160 + 262LEU HD23 3649 7.339 3.908 4.738 -0.7993 -2.2668 0.8986 + 262LEU C 3650 7.656 3.879 4.422 -0.0233 -0.7013 -0.7478 + 262LEU O 3651 7.565 3.838 4.350 -0.2650 0.7040 0.3374 + 263ARG N 3652 7.767 3.932 4.373 0.3708 -0.3376 -0.7864 + 263ARG HN 3653 7.849 3.950 4.427 0.0076 -1.7305 0.2804 + 263ARG CA 3654 7.781 3.975 4.231 0.3556 -0.1726 0.0545 + 263ARG HA 3655 7.876 4.025 4.232 0.3899 -0.1885 2.3333 + 263ARG CB 3656 7.776 3.856 4.141 -0.0735 -0.4253 -0.1505 + 263ARG HB1 3657 7.777 3.883 4.034 1.3001 -0.4990 -0.1806 + 263ARG HB2 3658 7.687 3.793 4.159 -0.7704 1.1480 2.5553 + 263ARG CG 3659 7.911 3.774 4.165 0.4273 -0.0563 -0.1003 + 263ARG HG1 3660 7.891 3.676 4.117 -1.4932 -0.5380 1.5507 + 263ARG HG2 3661 7.926 3.756 4.273 -0.1019 2.0951 0.3847 + 263ARG CD 3662 8.036 3.846 4.104 -0.2738 0.0645 -0.1440 + 263ARG HD1 3663 8.056 3.941 4.158 1.1521 0.4052 -1.2065 + 263ARG HD2 3664 8.021 3.863 3.995 1.6366 1.2529 -0.2685 + 263ARG NE 3665 8.159 3.763 4.125 -0.2762 0.7558 0.2231 + 263ARG HE 3666 8.149 3.664 4.137 1.3974 0.4390 -0.6452 + 263ARG CZ 3667 8.284 3.812 4.117 0.1732 0.4574 0.0402 + 263ARG NH1 3668 8.302 3.941 4.097 -0.1110 -0.5770 -0.0148 + 263ARG HH11 3669 8.222 4.001 4.097 0.9197 0.9442 2.2122 + 263ARG HH12 3670 8.393 3.983 4.102 -0.8302 0.8927 2.6851 + 263ARG NH2 3671 8.382 3.730 4.110 -0.5898 -0.0662 -0.1264 + 263ARG HH21 3672 8.359 3.635 4.132 -1.7510 0.6625 2.2216 + 263ARG HH22 3673 8.473 3.772 4.109 -1.2352 1.3955 -0.2860 + 263ARG C 3674 7.677 4.077 4.182 -0.0937 -0.2047 -0.7090 + 263ARG O 3675 7.621 4.072 4.072 -0.0347 -0.0818 0.6291 + 264ALA N 3676 7.641 4.173 4.268 -0.3300 0.2755 0.4742 + 264ALA HN 3677 7.698 4.174 4.350 1.4525 -0.8611 -0.6788 + 264ALA CA 3678 7.534 4.260 4.258 0.3167 -0.0605 0.1938 + 264ALA HA 3679 7.478 4.231 4.170 0.0484 0.2661 0.2557 + 264ALA CB 3680 7.451 4.253 4.386 0.5313 0.3751 -0.0809 + 264ALA HB1 3681 7.419 4.148 4.403 1.0767 -0.0940 -1.6798 + 264ALA HB2 3682 7.366 4.324 4.393 1.4848 1.4060 1.6709 + 264ALA HB3 3683 7.518 4.271 4.472 0.2663 -0.0679 0.2225 + 264ALA C 3684 7.578 4.413 4.235 0.4994 0.3737 0.1806 + 264ALA O 3685 7.500 4.505 4.242 -0.5357 0.2148 -0.2929 + 265GLY N 3686 7.701 4.439 4.201 0.4598 -0.2400 0.0634 + 265GLY HN 3687 7.751 4.354 4.185 -1.4037 -1.1626 -1.2597 + 265GLY CA 3688 7.760 4.574 4.168 -0.0805 0.9244 0.5538 + 265GLY HA1 3689 7.858 4.551 4.130 -1.0749 -1.9182 -0.6156 + 265GLY HA2 3690 7.767 4.636 4.256 0.4007 1.4282 0.1677 + 265GLY C 3691 7.704 4.655 4.055 -0.1061 -0.3333 -0.2636 + 265GLY O 3692 7.705 4.777 4.051 0.0894 -0.1330 -0.0331 + 266ALA N 3693 7.648 4.591 3.952 -0.8483 -0.0747 -0.6949 + 266ALA HN 3694 7.651 4.492 3.953 1.2659 -0.2824 4.8082 + 266ALA CA 3695 7.572 4.655 3.844 0.2355 0.0349 -0.4750 + 266ALA HA 3696 7.589 4.761 3.856 0.5509 -0.2672 2.5551 + 266ALA CB 3697 7.622 4.634 3.706 -0.1008 -0.2873 0.5284 + 266ALA HB1 3698 7.549 4.668 3.630 1.1782 2.1812 0.3130 + 266ALA HB2 3699 7.631 4.524 3.690 0.0420 -0.6797 2.8159 + 266ALA HB3 3700 7.726 4.671 3.692 0.3973 -1.9537 -0.4420 + 266ALA C 3701 7.414 4.634 3.860 -0.9570 -0.1662 -0.2790 + 266ALA O 3702 7.341 4.688 3.777 0.0559 -0.5027 0.5264 + 267ILE N 3703 7.374 4.567 3.970 0.3912 -0.1204 -0.1119 + 267ILE HN 3704 7.434 4.538 4.044 -1.5988 1.1902 2.1250 + 267ILE CA 3705 7.226 4.560 3.997 0.4611 -0.7343 0.3137 + 267ILE HA 3706 7.177 4.546 3.901 0.1544 -0.4729 0.4312 + 267ILE CB 3707 7.187 4.440 4.082 -0.0768 0.0997 0.6304 + 267ILE HB 3708 7.231 4.453 4.183 -1.7957 -0.4360 1.4742 + 267ILE CG2 3709 7.032 4.423 4.096 0.0461 -0.1878 0.2932 + 267ILE HG21 3710 7.014 4.319 4.130 1.3048 -0.1896 1.0257 + 267ILE HG22 3711 6.988 4.445 3.997 1.1380 4.1494 0.5702 + 267ILE HG23 3712 6.990 4.508 4.155 0.9778 0.3628 0.1748 + 267ILE CG1 3713 7.266 4.316 4.029 0.6082 -0.0788 -0.3909 + 267ILE HG11 3714 7.232 4.235 4.096 1.2084 0.6537 0.8248 + 267ILE HG12 3715 7.376 4.321 4.044 0.8125 -1.7224 -1.0369 + 267ILE CD 3716 7.247 4.268 3.880 0.8909 0.0696 -0.6144 + 267ILE HD1 3717 7.298 4.341 3.814 0.2901 -0.3316 -1.5538 + 267ILE HD2 3718 7.140 4.276 3.849 0.6577 3.4885 0.6274 + 267ILE HD3 3719 7.287 4.166 3.860 1.9712 0.1548 0.9317 + 267ILE C 3720 7.169 4.686 4.065 -0.2254 0.5502 -0.3459 + 267ILE O 3721 7.229 4.743 4.152 -0.5535 0.4986 0.0481 + 268LYS N 3722 7.052 4.729 4.016 -0.3937 0.5603 -0.0298 + 268LYS HN 3723 7.011 4.676 3.943 -2.3024 1.0046 0.6532 + 268LYS CA 3724 6.978 4.830 4.072 -0.2449 -0.1256 0.3909 + 268LYS HA 3725 7.041 4.894 4.132 -2.0595 -0.2170 2.5280 + 268LYS CB 3726 6.919 4.918 3.956 0.4066 0.5440 0.0966 + 268LYS HB1 3727 6.853 4.851 3.897 1.5140 0.4231 -1.0405 + 268LYS HB2 3728 6.999 4.962 3.894 -2.0554 1.3139 -2.7455 + 268LYS CG 3729 6.832 5.036 3.995 -0.0832 -0.4350 -0.1034 + 268LYS HG1 3730 6.748 5.008 4.062 1.5422 0.9866 2.6798 + 268LYS HG2 3731 6.777 5.062 3.902 0.9088 1.4685 -0.2171 + 268LYS CD 3732 6.904 5.155 4.059 0.6164 0.1193 0.5659 + 268LYS HD1 3733 6.986 5.197 3.997 -1.0294 2.1330 -0.3747 + 268LYS HD2 3734 6.940 5.125 4.160 -1.1348 -1.2779 0.8215 + 268LYS CE 3735 6.808 5.273 4.097 -0.1172 -0.1347 -0.0137 + 268LYS HE1 3736 6.729 5.237 4.166 -0.4059 0.8003 0.1513 + 268LYS HE2 3737 6.759 5.318 4.007 2.5713 1.6788 -0.6668 + 268LYS NZ 3738 6.889 5.381 4.159 0.6566 0.3048 0.0067 + 268LYS HZ1 3739 6.950 5.412 4.081 -0.5435 -0.8576 -1.4619 + 268LYS HZ2 3740 6.945 5.346 4.239 1.0718 -2.1542 -1.2759 + 268LYS HZ3 3741 6.828 5.456 4.199 -0.3103 -0.7428 0.5661 + 268LYS C 3742 6.876 4.786 4.177 0.2037 -0.2621 -0.6581 + 268LYS O 3743 6.790 4.700 4.155 0.2811 0.4012 -0.0138 + 269ALA N 3744 6.877 4.858 4.293 0.1675 0.3197 0.0248 + 269ALA HN 3745 6.948 4.923 4.318 0.5318 -0.8238 2.1668 + 269ALA CA 3746 6.770 4.839 4.398 -0.1763 0.1331 0.3236 + 269ALA HA 3747 6.726 4.741 4.387 1.4336 -0.6193 0.4084 + 269ALA CB 3748 6.843 4.851 4.528 0.5475 0.3342 0.1288 + 269ALA HB1 3749 6.777 4.840 4.617 2.9232 3.5682 2.5670 + 269ALA HB2 3750 6.892 4.951 4.537 -0.8662 0.8849 2.5852 + 269ALA HB3 3751 6.922 4.773 4.524 -0.1341 -0.2961 -2.0380 + 269ALA C 3752 6.656 4.943 4.375 -0.1599 -0.0187 0.1694 + 269ALA O 3753 6.686 5.052 4.319 0.4107 0.1312 0.3391 + 270LEU N 3754 6.536 4.912 4.415 -0.0170 -0.2144 -0.3326 + 270LEU HN 3755 6.513 4.818 4.437 2.5573 -1.6708 -3.0036 + 270LEU CA 3756 6.417 4.995 4.384 0.6513 -0.6531 0.0687 + 270LEU HA 3757 6.443 5.088 4.336 0.2710 -1.0860 -1.0245 + 270LEU CB 3758 6.338 4.911 4.285 -0.0934 0.4595 0.3958 + 270LEU HB1 3759 6.249 4.968 4.250 0.2419 0.9230 0.2905 + 270LEU HB2 3760 6.299 4.817 4.329 -2.4752 0.5641 -1.3041 + 270LEU CG 3761 6.408 4.873 4.152 0.0063 0.2206 -0.3066 + 270LEU HG 3762 6.507 4.833 4.179 0.1137 0.4260 -0.3915 + 270LEU CD1 3763 6.324 4.776 4.071 0.1026 -0.1916 0.0143 + 270LEU HD11 3764 6.218 4.808 4.077 -0.3574 -0.9352 -2.8539 + 270LEU HD12 3765 6.330 4.675 4.118 -1.0358 -0.0422 0.5192 + 270LEU HD13 3766 6.357 4.771 3.965 0.8388 -0.4011 0.2475 + 270LEU CD2 3767 6.440 4.997 4.063 -0.1453 -0.1402 -0.5603 + 270LEU HD21 3768 6.503 4.958 3.980 0.5168 0.4806 -0.3660 + 270LEU HD22 3769 6.503 5.074 4.113 -3.2264 2.0144 0.2527 + 270LEU HD23 3770 6.354 5.042 4.010 -1.0666 -0.3134 0.7373 + 270LEU C 3771 6.344 5.018 4.510 0.4539 -0.6540 0.2088 + 270LEU O 3772 6.289 4.926 4.568 0.0021 -0.3224 -0.3886 + 271GLY N 3773 6.325 5.138 4.556 -0.0589 -0.1676 0.2395 + 271GLY HN 3774 6.371 5.208 4.502 -1.1768 -0.5839 -1.3204 + 271GLY CA 3775 6.231 5.178 4.666 -0.0507 0.4795 0.8523 + 271GLY HA1 3776 6.256 5.282 4.681 0.8394 0.6387 -1.2954 + 271GLY HA2 3777 6.253 5.107 4.744 -0.5629 -0.0353 0.5275 + 271GLY C 3778 6.088 5.170 4.629 0.2148 0.2845 0.2853 + 271GLY O 3779 6.050 5.083 4.557 -0.0661 0.4544 0.0360 + 272SER N 3780 6.001 5.256 4.694 -0.4070 0.6171 0.2621 + 272SER HN 3781 6.031 5.323 4.761 -0.9502 0.5581 0.5732 + 272SER CA 3782 5.862 5.247 4.673 -0.0358 0.1648 0.4724 + 272SER HA 3783 5.835 5.153 4.626 0.5871 -0.1977 0.8296 + 272SER CB 3784 5.780 5.262 4.804 0.2017 -0.4121 0.3159 + 272SER HB1 3785 5.671 5.239 4.801 -0.0138 0.6304 -0.3634 + 272SER HB2 3786 5.797 5.366 4.839 -0.2653 0.0464 -0.7894 + 272SER OG 3787 5.838 5.176 4.901 -0.2677 -0.2502 0.1348 + 272SER HG1 3788 5.921 5.223 4.913 -0.6221 0.9062 -1.5203 + 272SER C 3789 5.803 5.359 4.581 0.3636 -0.2422 0.0870 + 272SER OT1 3790 5.871 5.455 4.531 -0.5957 -0.3099 0.0302 + 272SER OT2 3791 5.682 5.349 4.553 0.2560 -0.1407 -0.1617 + 22ALA N 3792 2.417 6.583 3.968 0.5991 -0.0384 0.2246 + 22ALA HT1 3793 2.482 6.664 3.967 0.9689 -0.3368 -0.0802 + 22ALA HT2 3794 2.372 6.577 4.062 -0.6283 0.2302 -0.3219 + 22ALA HT3 3795 2.334 6.598 3.908 -0.8578 -1.1387 1.8658 + 22ALA CA 3796 2.496 6.457 3.955 -0.0553 0.6817 0.3556 + 22ALA HA 3797 2.545 6.469 3.859 0.4981 0.2522 0.5775 + 22ALA CB 3798 2.617 6.453 4.054 0.1158 0.0078 0.0350 + 22ALA HB1 3799 2.579 6.440 4.158 -1.7288 0.9183 -0.4858 + 22ALA HB2 3800 2.682 6.542 4.045 0.7391 -0.3493 0.8907 + 22ALA HB3 3801 2.692 6.374 4.032 -0.0618 0.1437 -1.1257 + 22ALA C 3802 2.410 6.333 3.954 -0.2418 1.0201 0.6918 + 22ALA O 3803 2.304 6.335 4.022 0.1442 0.1464 0.2581 + 23PRO N 3804 2.433 6.225 3.875 0.3690 0.1272 -0.1409 + 23PRO CD 3805 2.546 6.208 3.776 0.5239 0.0700 0.1331 + 23PRO HD1 3806 2.638 6.174 3.827 0.8586 -2.3268 -1.8659 + 23PRO HD2 3807 2.577 6.307 3.735 -1.1129 1.0350 1.1273 + 23PRO CA 3808 2.359 6.099 3.883 0.4429 0.2744 0.5014 + 23PRO HA 3809 2.258 6.126 3.857 1.0554 1.2390 -1.0318 + 23PRO CB 3810 2.429 6.006 3.786 0.1239 -0.0413 0.4503 + 23PRO HB1 3811 2.359 5.938 3.735 -1.7362 0.8434 1.7279 + 23PRO HB2 3812 2.509 5.941 3.827 -1.2860 -3.3174 -1.5814 + 23PRO CG 3813 2.492 6.099 3.683 -0.2185 -0.4639 -0.2072 + 23PRO HG1 3814 2.575 6.041 3.636 0.5815 -1.4174 2.2196 + 23PRO HG2 3815 2.416 6.149 3.620 -1.0462 2.0290 2.5251 + 23PRO C 3816 2.347 6.045 4.022 -0.3678 -0.1036 0.1901 + 23PRO O 3817 2.438 6.058 4.103 0.1905 0.3151 -0.0561 + 24LEU N 3818 2.234 5.979 4.059 -0.1596 0.8021 -0.2057 + 24LEU HN 3819 2.168 5.951 3.990 0.9081 1.3758 -1.4992 + 24LEU CA 3820 2.212 5.918 4.194 1.0740 0.0355 0.9400 + 24LEU HA 3821 2.227 5.998 4.264 0.7056 0.7930 0.1674 + 24LEU CB 3822 2.065 5.856 4.194 -0.6648 -0.0873 -0.2464 + 24LEU HB1 3823 2.050 5.791 4.104 -1.5488 0.5980 -0.6106 + 24LEU HB2 3824 1.996 5.937 4.163 -0.2896 0.4860 0.4186 + 24LEU CG 3825 2.014 5.802 4.330 -0.6726 0.3932 0.9824 + 24LEU HG 3826 2.070 5.710 4.360 0.3875 0.2984 -1.1082 + 24LEU CD1 3827 2.034 5.900 4.444 0.7146 0.6119 -0.3575 + 24LEU HD11 3828 2.139 5.922 4.474 0.8677 0.7392 -0.9828 + 24LEU HD12 3829 1.967 5.886 4.532 0.3599 -0.0277 -0.7278 + 24LEU HD13 3830 1.992 5.992 4.398 -1.1047 -0.0390 -0.0704 + 24LEU CD2 3831 1.862 5.768 4.330 -0.2510 -0.2521 -0.5751 + 24LEU HD21 3832 1.828 5.719 4.424 -1.6241 0.5083 -0.6480 + 24LEU HD22 3833 1.839 5.712 4.237 0.9253 -0.5062 -0.7200 + 24LEU HD23 3834 1.799 5.859 4.319 0.5712 0.3507 -0.3286 + 24LEU C 3835 2.313 5.803 4.216 0.0542 -0.1097 0.1903 + 24LEU O 3836 2.353 5.778 4.331 -0.1231 -0.2264 -0.2048 + 25PHE N 3837 2.351 5.734 4.110 0.5872 -0.1535 0.6205 + 25PHE HN 3838 2.327 5.762 4.017 0.6320 1.7777 1.1524 + 25PHE CA 3839 2.448 5.623 4.100 -0.3723 0.2026 -0.1542 + 25PHE HA 3840 2.531 5.639 4.168 -0.7516 -0.5473 0.5011 + 25PHE CB 3841 2.389 5.490 4.114 0.6180 0.8787 -0.5100 + 25PHE HB1 3842 2.359 5.476 4.220 0.8459 -1.7887 -0.7403 + 25PHE HB2 3843 2.452 5.403 4.088 0.0771 0.0629 0.7866 + 25PHE CG 3844 2.252 5.474 4.043 0.5585 0.1693 0.4557 + 25PHE CD1 3845 2.246 5.433 3.911 -0.7706 -0.0826 -0.1061 + 25PHE HD1 3846 2.342 5.426 3.862 1.0277 0.4027 3.0471 + 25PHE CE1 3847 2.127 5.405 3.837 0.3736 -0.3890 -0.0342 + 25PHE HE1 3848 2.126 5.367 3.736 -1.4475 0.0332 -0.2141 + 25PHE CZ 3849 2.001 5.429 3.900 -0.2759 0.9431 0.3838 + 25PHE HZ 3850 1.908 5.423 3.846 -0.9430 1.0661 1.4768 + 25PHE CD2 3851 2.124 5.498 4.102 0.2683 0.2135 -0.5162 + 25PHE HD2 3852 2.108 5.531 4.204 -1.2661 0.3423 -0.7679 + 25PHE CE2 3853 2.004 5.484 4.026 0.2548 0.0645 0.3230 + 25PHE HE2 3854 1.911 5.503 4.078 -0.1080 -0.9329 0.0647 + 25PHE C 3855 2.489 5.648 3.955 0.4815 0.4167 -0.0579 + 25PHE O 3856 2.419 5.722 3.884 -0.2589 -0.1039 -0.3440 + 26ASP N 3857 2.600 5.595 3.913 -0.0308 -0.8018 0.0915 + 26ASP HN 3858 2.659 5.538 3.969 -0.4907 -0.1640 1.2610 + 26ASP CA 3859 2.654 5.634 3.786 -0.6832 0.7026 -0.4883 + 26ASP HA 3860 2.576 5.660 3.716 1.4062 0.8351 -2.9062 + 26ASP CB 3861 2.753 5.767 3.794 0.5834 -0.2680 0.1296 + 26ASP HB1 3862 2.832 5.759 3.871 1.0122 0.1890 -0.2563 + 26ASP HB2 3863 2.689 5.848 3.835 -0.2535 -1.2463 0.8202 + 26ASP CG 3864 2.807 5.811 3.660 0.3210 -0.1796 0.5614 + 26ASP OD1 3865 2.901 5.895 3.660 -0.0275 0.2019 -0.0423 + 26ASP OD2 3866 2.746 5.778 3.555 0.0358 -0.0293 0.2400 + 26ASP C 3867 2.724 5.499 3.732 0.3622 -0.3939 0.1247 + 26ASP O 3868 2.729 5.399 3.802 0.4087 0.0174 -0.0706 + 27VAL N 3869 2.780 5.496 3.610 0.4303 -0.2278 0.0986 + 27VAL HN 3870 2.769 5.585 3.568 -1.6555 0.2887 1.5637 + 27VAL CA 3871 2.841 5.388 3.526 0.2130 0.1532 -0.0815 + 27VAL HA 3872 2.756 5.339 3.481 0.4256 -0.2529 -0.0479 + 27VAL CB 3873 2.930 5.443 3.408 -0.5267 0.1443 0.3041 + 27VAL HB 3874 2.982 5.357 3.361 -3.2995 -0.6541 -1.5596 + 27VAL CG1 3875 2.832 5.496 3.303 -0.1283 0.1133 0.1371 + 27VAL HG11 3876 2.787 5.415 3.242 0.4776 0.9917 -1.5629 + 27VAL HG12 3877 2.853 5.570 3.223 0.3745 -1.2007 -0.9803 + 27VAL HG13 3878 2.743 5.542 3.352 -0.3495 1.0582 -1.0826 + 27VAL CG2 3879 3.034 5.548 3.456 0.5732 -0.2475 -0.5195 + 27VAL HG21 3880 3.000 5.622 3.532 0.5588 0.0986 -0.8566 + 27VAL HG22 3881 3.071 5.619 3.378 1.7545 -0.5075 -0.2156 + 27VAL HG23 3882 3.119 5.500 3.508 -1.8510 -1.8995 2.2295 + 27VAL C 3883 2.914 5.278 3.611 -0.0201 -0.2386 0.2073 + 27VAL O 3884 2.892 5.165 3.598 0.7729 0.0377 0.1370 + 28GLY N 3885 2.991 5.322 3.710 -0.7821 -0.0983 0.6724 + 28GLY HN 3886 2.994 5.419 3.731 2.1262 -0.0567 0.4685 + 28GLY CA 3887 3.077 5.240 3.800 0.1973 -0.3886 -0.4114 + 28GLY HA1 3888 3.141 5.310 3.851 -0.5352 -1.7072 2.4768 + 28GLY HA2 3889 3.128 5.164 3.742 -0.8543 -0.3379 -1.4398 + 28GLY C 3890 2.997 5.169 3.902 0.0601 0.8104 -0.2871 + 28GLY O 3891 3.054 5.086 3.977 0.2053 -0.0047 0.2724 + 29GLU N 3892 2.867 5.206 3.927 0.2450 0.4292 0.4973 + 29GLU HN 3893 2.817 5.273 3.873 0.0106 -2.4076 -3.2624 + 29GLU CA 3894 2.779 5.132 4.013 0.1635 0.0956 -0.4666 + 29GLU HA 3895 2.831 5.067 4.081 -0.4536 0.0528 -0.0227 + 29GLU CB 3896 2.686 5.221 4.096 0.3413 0.1409 0.3721 + 29GLU HB1 3897 2.609 5.160 4.147 1.2493 0.3961 2.1354 + 29GLU HB2 3898 2.636 5.304 4.041 -1.0053 1.1296 2.8602 + 29GLU CG 3899 2.764 5.306 4.208 -0.1957 -0.0685 0.1817 + 29GLU HG1 3900 2.825 5.240 4.274 0.1150 -0.4103 -0.4407 + 29GLU HG2 3901 2.682 5.347 4.271 0.1798 -1.5132 1.6573 + 29GLU CD 3902 2.846 5.429 4.158 0.2084 0.4895 0.3403 + 29GLU OE1 3903 2.784 5.525 4.112 -0.7251 -0.0061 -0.0334 + 29GLU OE2 3904 2.973 5.424 4.157 -0.0394 0.2492 0.3797 + 29GLU C 3905 2.683 5.043 3.941 0.3458 0.0309 0.2109 + 29GLU O 3906 2.614 4.962 3.999 0.1970 -0.1087 -0.1926 + 30LEU N 3907 2.680 5.053 3.807 -0.8993 -0.2444 0.0027 + 30LEU HN 3908 2.728 5.124 3.756 -0.4993 -0.6131 -0.1391 + 30LEU CA 3909 2.622 4.954 3.719 -0.2388 0.4970 0.5987 + 30LEU HA 3910 2.531 4.912 3.759 -0.4941 -0.8411 -1.2221 + 30LEU CB 3911 2.586 5.019 3.579 0.4314 0.1895 0.5645 + 30LEU HB1 3912 2.521 4.942 3.532 0.3671 0.3530 0.3880 + 30LEU HB2 3913 2.678 5.034 3.519 -0.8833 2.4228 -1.0524 + 30LEU CG 3914 2.509 5.152 3.585 0.1621 -0.2423 -0.0377 + 30LEU HG 3915 2.588 5.228 3.605 0.4115 -0.4753 -0.1262 + 30LEU CD1 3916 2.444 5.184 3.448 0.3702 -0.4830 0.5668 + 30LEU HD11 3917 2.349 5.131 3.422 0.2533 0.5762 -1.3866 + 30LEU HD12 3918 2.513 5.160 3.364 -0.1869 0.7771 -0.2763 + 30LEU HD13 3919 2.424 5.293 3.452 -1.8749 -0.8466 0.6965 + 30LEU CD2 3920 2.413 5.164 3.697 -0.2867 -0.2414 0.3311 + 30LEU HD21 3921 2.450 5.227 3.781 -1.1750 2.9203 -1.4855 + 30LEU HD22 3922 2.375 5.065 3.733 1.1787 0.3907 4.1276 + 30LEU HD23 3923 2.331 5.224 3.652 1.3900 1.0672 -1.1229 + 30LEU C 3924 2.723 4.833 3.692 0.0944 -0.0842 -0.2777 + 30LEU O 3925 2.682 4.722 3.674 0.4794 0.0414 -0.5109 + 31LYS N 3926 2.857 4.849 3.713 -0.1046 -0.0282 -0.4218 + 31LYS HN 3927 2.892 4.942 3.710 1.1951 -0.4608 0.5254 + 31LYS CA 3928 2.961 4.748 3.731 -0.4059 -0.2306 -0.5720 + 31LYS HA 3929 2.947 4.662 3.667 2.2005 -1.2079 0.0415 + 31LYS CB 3930 3.100 4.806 3.708 0.1436 -0.5568 -0.2798 + 31LYS HB1 3931 3.181 4.730 3.717 1.0131 0.5351 1.9589 + 31LYS HB2 3932 3.123 4.888 3.779 0.9797 -1.0510 0.0398 + 31LYS CG 3933 3.107 4.862 3.563 0.2799 0.3796 -0.8697 + 31LYS HG1 3934 3.212 4.890 3.541 0.6630 0.0499 0.4680 + 31LYS HG2 3935 3.048 4.956 3.556 0.1487 0.3953 0.3224 + 31LYS CD 3936 3.067 4.769 3.444 0.0227 0.4714 -0.1583 + 31LYS HD1 3937 2.976 4.709 3.458 -0.0482 0.6643 0.2220 + 31LYS HD2 3938 3.150 4.699 3.420 0.3209 -0.2741 2.6470 + 31LYS CE 3939 3.039 4.844 3.312 0.8059 -0.0595 -0.5746 + 31LYS HE1 3940 2.959 4.918 3.335 0.6976 0.0533 -1.3152 + 31LYS HE2 3941 3.008 4.779 3.228 1.7968 0.4762 -1.3803 + 31LYS NZ 3942 3.158 4.914 3.256 0.6130 0.0848 -0.2283 + 31LYS HZ1 3943 3.176 4.997 3.316 -0.8932 1.3580 -1.4514 + 31LYS HZ2 3944 3.146 4.939 3.156 2.8793 -0.5636 -0.7086 + 31LYS HZ3 3945 3.236 4.847 3.265 0.9539 0.5316 0.2141 + 31LYS C 3946 2.958 4.680 3.870 0.6578 -0.6326 -0.3195 + 31LYS O 3947 3.053 4.691 3.940 -0.2837 -0.1471 0.0238 + 32LEU N 3948 2.849 4.606 3.895 -0.3111 -0.0673 0.2130 + 32LEU HN 3949 2.779 4.603 3.824 1.1706 -0.0161 -1.3305 + 32LEU CA 3950 2.819 4.538 4.016 0.4322 -0.3772 0.4775 + 32LEU HA 3951 2.788 4.622 4.076 -3.0671 -0.5445 -0.8448 + 32LEU CB 3952 2.698 4.438 3.996 0.3390 0.2957 0.8845 + 32LEU HB1 3953 2.681 4.390 4.095 -1.0719 -0.5037 0.2929 + 32LEU HB2 3954 2.746 4.367 3.926 1.5339 -0.1864 2.1457 + 32LEU CG 3955 2.575 4.499 3.937 0.3209 0.5745 -0.4223 + 32LEU HG 3956 2.597 4.521 3.831 2.3976 -0.3670 -0.2363 + 32LEU CD1 3957 2.452 4.402 3.943 -0.1005 0.2347 0.3036 + 32LEU HD11 3958 2.360 4.454 3.910 0.3224 1.3573 0.8436 + 32LEU HD12 3959 2.441 4.361 4.045 0.9864 1.8971 1.1311 + 32LEU HD13 3960 2.478 4.323 3.869 1.7665 2.1834 -1.2771 + 32LEU CD2 3961 2.528 4.626 4.012 -0.0146 -0.0251 -0.6919 + 32LEU HD21 3962 2.440 4.672 3.961 -0.6306 -1.0486 -0.5882 + 32LEU HD22 3963 2.614 4.695 4.019 1.9900 -2.5119 0.9995 + 32LEU HD23 3964 2.488 4.601 4.112 2.6108 -1.4777 0.0969 + 32LEU C 3965 2.933 4.462 4.073 0.1339 0.8857 0.4064 + 32LEU O 3966 2.969 4.481 4.189 0.9630 0.7154 0.0708 + 33TRP N 3967 3.000 4.374 3.996 0.1285 0.0563 -0.3597 + 33TRP HN 3968 2.984 4.371 3.898 0.5102 0.0786 -0.4236 + 33TRP CA 3969 3.087 4.276 4.046 -0.7226 0.6782 -0.5006 + 33TRP HA 3970 3.042 4.220 4.127 1.7460 0.0022 0.4949 + 33TRP CB 3971 3.125 4.174 3.931 0.1138 -0.4754 -0.5839 + 33TRP HB1 3972 3.144 4.241 3.843 1.0723 -1.7452 -1.3765 + 33TRP HB2 3973 3.032 4.115 3.917 -0.5294 0.5082 -0.5422 + 33TRP CG 3974 3.240 4.088 3.945 0.4191 -0.0270 0.5122 + 33TRP CD1 3975 3.227 3.957 3.975 0.6036 0.0214 0.6471 + 33TRP HD1 3976 3.138 3.895 3.967 0.4091 0.4171 -0.4273 + 33TRP NE1 3977 3.344 3.898 3.983 -0.3486 -0.3068 0.7164 + 33TRP HE1 3978 3.352 3.808 3.945 -1.3266 -0.0343 -0.1935 + 33TRP CE2 3979 3.439 3.995 3.977 0.2194 -0.5958 -0.2133 + 33TRP CD2 3980 3.374 4.118 3.948 -0.2197 -0.0080 -0.3114 + 33TRP CE3 3981 3.450 4.227 3.921 0.4844 0.0451 -0.0962 + 33TRP HE3 3982 3.400 4.319 3.895 0.9822 0.8409 1.6065 + 33TRP CZ3 3983 3.592 4.218 3.927 0.1375 0.0151 -0.3177 + 33TRP HZ3 3984 3.651 4.302 3.895 -0.8769 0.8092 -0.1491 + 33TRP CZ2 3985 3.582 3.986 3.985 0.9065 0.2171 -0.4066 + 33TRP HZ2 3986 3.635 3.900 4.023 0.1175 0.2409 0.8102 + 33TRP CH2 3987 3.652 4.098 3.960 -0.0190 -0.1617 0.5998 + 33TRP HH2 3988 3.759 4.090 3.948 0.0032 0.1835 0.5442 + 33TRP C 3989 3.217 4.341 4.106 0.4482 -0.1192 0.8406 + 33TRP O 3990 3.269 4.296 4.207 -0.1279 0.2434 0.3881 + 34SER N 3991 3.263 4.451 4.038 0.8318 -0.0710 -0.5658 + 34SER HN 3992 3.224 4.472 3.949 1.8252 1.2007 -0.7363 + 34SER CA 3993 3.365 4.544 4.094 0.3659 -0.0375 -0.0253 + 34SER HA 3994 3.447 4.487 4.134 -0.0345 -0.0650 0.7763 + 34SER CB 3995 3.427 4.630 3.973 -0.1972 -0.1025 0.2086 + 34SER HB1 3996 3.473 4.726 4.005 -0.0230 0.0512 -0.4928 + 34SER HB2 3997 3.344 4.638 3.899 0.0542 -1.7832 -0.3017 + 34SER OG 3998 3.534 4.561 3.916 -0.5596 0.6714 0.0594 + 34SER HG1 3999 3.538 4.591 3.825 1.2839 1.0671 0.2266 + 34SER C 4000 3.310 4.632 4.209 -0.2259 0.2663 0.0418 + 34SER O 4001 3.375 4.651 4.317 -0.7931 0.5102 0.4967 + 35PHE N 4002 3.187 4.693 4.200 -0.4344 1.1771 0.5452 + 35PHE HN 4003 3.133 4.684 4.117 0.8827 -0.1538 -0.2171 + 35PHE CA 4004 3.128 4.778 4.301 0.1393 0.2589 0.5400 + 35PHE HA 4005 3.197 4.861 4.312 0.4870 0.0935 -0.3383 + 35PHE CB 4006 2.993 4.848 4.254 0.2370 -0.5757 0.5025 + 35PHE HB1 4007 2.927 4.761 4.233 0.2907 -0.3279 -0.7285 + 35PHE HB2 4008 3.003 4.896 4.155 0.3897 -0.9465 0.3340 + 35PHE CG 4009 2.921 4.940 4.345 -0.0650 0.6787 -1.0661 + 35PHE CD1 4010 2.987 5.014 4.439 0.6497 0.4145 -0.1176 + 35PHE HD1 4011 3.095 5.005 4.443 0.6029 -1.0445 -1.2901 + 35PHE CE1 4012 2.918 5.095 4.533 0.1523 -0.8327 0.1645 + 35PHE HE1 4013 2.966 5.143 4.617 -2.0014 1.3033 0.2657 + 35PHE CZ 4014 2.781 5.119 4.520 0.4122 0.3186 0.4082 + 35PHE HZ 4015 2.725 5.174 4.594 -0.0493 1.0316 -0.4583 + 35PHE CD2 4016 2.776 4.953 4.331 0.3831 0.4625 0.1151 + 35PHE HD2 4017 2.716 4.902 4.257 -2.5144 -0.7486 3.0561 + 35PHE CE2 4018 2.718 5.051 4.414 0.2247 0.5258 0.2264 + 35PHE HE2 4019 2.613 5.071 4.399 -0.0723 -1.3201 -0.3602 + 35PHE C 4020 3.117 4.707 4.435 -0.0519 -0.4341 -0.5491 + 35PHE O 4021 3.156 4.757 4.540 0.6275 -0.0013 -0.2644 + 36PHE N 4022 3.075 4.582 4.427 -0.0003 0.2764 0.1456 + 36PHE HN 4023 3.052 4.538 4.341 0.6905 0.6434 -0.2333 + 36PHE CA 4024 3.073 4.496 4.536 -0.1693 -0.3629 0.3432 + 36PHE HA 4025 3.013 4.542 4.613 -0.0607 1.7641 -0.7384 + 36PHE CB 4026 3.015 4.363 4.501 -0.2178 -0.6166 -0.4615 + 36PHE HB1 4027 3.044 4.285 4.574 0.0150 -0.1805 -0.0793 + 36PHE HB2 4028 3.051 4.326 4.402 0.1383 0.8732 -0.9250 + 36PHE CG 4029 2.865 4.365 4.501 0.6940 -0.3786 -0.1157 + 36PHE CD1 4030 2.793 4.330 4.385 -0.5890 0.5534 -0.2423 + 36PHE HD1 4031 2.843 4.304 4.293 -1.3475 1.4786 -0.9325 + 36PHE CE1 4032 2.656 4.318 4.383 0.4253 0.1319 -0.3582 + 36PHE HE1 4033 2.608 4.293 4.290 1.5671 0.8577 -1.1649 + 36PHE CZ 4034 2.587 4.352 4.498 -0.2929 -0.8601 -0.2968 + 36PHE HZ 4035 2.479 4.351 4.501 -0.3656 1.5258 0.1127 + 36PHE CD2 4036 2.788 4.409 4.613 -0.1878 0.5240 -0.0722 + 36PHE HD2 4037 2.852 4.436 4.695 0.4378 -1.9240 0.3232 + 36PHE CE2 4038 2.647 4.398 4.616 0.5248 0.4002 0.6260 + 36PHE HE2 4039 2.591 4.412 4.707 -0.3796 2.0570 -0.1498 + 36PHE C 4040 3.210 4.473 4.604 0.4459 0.0019 1.3027 + 36PHE O 4041 3.220 4.480 4.722 0.0073 -0.7680 0.3762 + 37ARG N 4042 3.313 4.441 4.522 0.1237 -0.4697 -0.3696 + 37ARG HN 4043 3.303 4.428 4.423 0.9243 -1.8176 -0.2995 + 37ARG CA 4044 3.452 4.422 4.570 0.2070 0.0221 -0.5442 + 37ARG HA 4045 3.454 4.352 4.652 2.6925 2.3785 1.6243 + 37ARG CB 4046 3.539 4.364 4.459 -0.0625 -0.3631 -0.6993 + 37ARG HB1 4047 3.641 4.357 4.502 -0.2396 0.5463 -0.0812 + 37ARG HB2 4048 3.527 4.436 4.375 -0.4111 0.9375 0.4204 + 37ARG CG 4049 3.489 4.227 4.413 -0.1279 -0.6899 0.2536 + 37ARG HG1 4050 3.378 4.231 4.410 -0.1169 -0.6877 -0.1542 + 37ARG HG2 4051 3.505 4.166 4.505 0.2429 0.7698 1.2054 + 37ARG CD 4052 3.552 4.150 4.288 0.4107 -0.6063 0.0818 + 37ARG HD1 4053 3.662 4.165 4.302 0.0183 -0.0806 3.2018 + 37ARG HD2 4054 3.510 4.192 4.194 0.1760 0.2517 0.5712 + 37ARG NE 4055 3.524 4.006 4.305 0.0589 0.5763 -0.4967 + 37ARG HE 4056 3.598 3.944 4.330 -1.6212 -1.1823 0.3219 + 37ARG CZ 4057 3.400 3.955 4.324 -0.5391 -0.5515 1.2011 + 37ARG NH1 4058 3.382 3.831 4.358 -0.2533 0.8322 -0.1458 + 37ARG HH11 4059 3.466 3.776 4.356 -0.3229 0.7135 -2.9228 + 37ARG HH12 4060 3.291 3.790 4.360 0.8420 -1.8168 1.4520 + 37ARG NH2 4061 3.295 4.035 4.306 -0.0732 0.2033 0.0263 + 37ARG HH21 4062 3.315 4.130 4.280 1.4040 -0.4832 -1.5685 + 37ARG HH22 4063 3.201 4.004 4.294 0.0801 -1.5488 2.7118 + 37ARG C 4064 3.508 4.546 4.631 -0.5036 -0.2622 -0.3029 + 37ARG O 4065 3.581 4.541 4.728 0.0085 -0.3291 0.1623 + 38ALA N 4066 3.472 4.665 4.591 0.1869 -0.3581 0.6057 + 38ALA HN 4067 3.410 4.684 4.515 1.7507 1.4829 -0.3225 + 38ALA CA 4068 3.517 4.793 4.647 -0.0281 -0.1312 -0.4268 + 38ALA HA 4069 3.624 4.801 4.655 -0.1917 1.1767 1.1284 + 38ALA CB 4070 3.476 4.912 4.552 0.0033 0.1496 -0.2767 + 38ALA HB1 4071 3.504 5.012 4.593 0.9603 -0.7357 1.3146 + 38ALA HB2 4072 3.366 4.904 4.537 0.1503 -1.3505 -0.7095 + 38ALA HB3 4073 3.521 4.911 4.451 1.2527 -0.5221 0.2655 + 38ALA C 4074 3.459 4.809 4.783 -0.2602 -0.3722 0.4533 + 38ALA O 4075 3.507 4.867 4.875 0.0854 -0.4294 0.1463 + 39LEU N 4076 3.337 4.756 4.800 0.7070 -0.9269 0.0511 + 39LEU HN 4077 3.290 4.706 4.728 -2.7262 1.2734 0.4996 + 39LEU CA 4078 3.267 4.750 4.931 0.0708 0.6033 -0.2406 + 39LEU HA 4079 3.268 4.848 4.978 -2.7544 1.4105 -1.6182 + 39LEU CB 4080 3.114 4.719 4.919 -0.0101 -0.7493 0.2416 + 39LEU HB1 4081 3.066 4.707 5.019 0.5388 0.3640 0.6607 + 39LEU HB2 4082 3.094 4.625 4.865 -1.6316 0.4584 -1.3699 + 39LEU CG 4083 3.032 4.819 4.843 -0.9124 0.5685 0.2887 + 39LEU HG 4084 3.097 4.872 4.769 -1.2825 -0.4369 -0.7927 + 39LEU CD1 4085 2.909 4.764 4.774 -0.0320 0.0124 0.9410 + 39LEU HD11 4086 2.930 4.695 4.690 -2.3056 -0.3292 0.5799 + 39LEU HD12 4087 2.835 4.846 4.765 -0.5304 -0.4570 0.6393 + 39LEU HD13 4088 2.850 4.694 4.837 -0.1845 -0.5586 0.1812 + 39LEU CD2 4089 2.987 4.924 4.938 -0.3264 0.1769 -0.4292 + 39LEU HD21 4090 2.928 5.002 4.886 -2.5501 -1.6584 -0.7678 + 39LEU HD22 4091 3.067 4.964 5.004 0.6947 -3.7103 0.9546 + 39LEU HD23 4092 2.912 4.891 5.013 0.7890 0.3806 0.8180 + 39LEU C 4093 3.337 4.653 5.029 -0.0767 -0.3932 0.2537 + 39LEU O 4094 3.360 4.680 5.143 0.0672 0.1737 -0.0311 + 40ILE N 4095 3.379 4.537 4.973 0.8808 0.6044 0.3491 + 40ILE HN 4096 3.370 4.523 4.875 -1.0490 -1.1203 0.6967 + 40ILE CA 4097 3.450 4.434 5.048 -0.2858 1.1518 0.0982 + 40ILE HA 4098 3.381 4.404 5.126 -1.0433 -1.4681 -1.4611 + 40ILE CB 4099 3.467 4.302 4.965 -0.6416 -0.3463 0.0478 + 40ILE HB 4100 3.526 4.317 4.873 -1.0016 -2.0921 -0.5075 + 40ILE CG2 4101 3.541 4.197 5.053 0.4520 0.6820 0.5057 + 40ILE HG21 4102 3.479 4.172 5.143 0.5990 0.3715 0.5208 + 40ILE HG22 4103 3.641 4.217 5.098 0.0519 2.9945 0.4942 + 40ILE HG23 4104 3.550 4.100 5.001 0.7264 1.1313 -0.3052 + 40ILE CG1 4105 3.328 4.246 4.934 -0.3278 0.0528 0.3644 + 40ILE HG11 4106 3.266 4.313 4.871 1.5084 0.8034 -0.7550 + 40ILE HG12 4107 3.286 4.212 5.030 2.1051 -1.7072 0.9175 + 40ILE CD 4108 3.338 4.115 4.848 0.2629 -0.2438 -0.2976 + 40ILE HD1 4109 3.238 4.080 4.814 0.6076 -0.8228 -0.7250 + 40ILE HD2 4110 3.376 4.037 4.918 -2.3850 -1.3864 -0.0076 + 40ILE HD3 4111 3.404 4.128 4.760 2.0638 -0.2600 0.9904 + 40ILE C 4112 3.587 4.477 5.095 -0.0178 -0.4118 0.5148 + 40ILE O 4113 3.620 4.467 5.213 -0.1422 -0.0164 -0.3680 + 41ALA N 4114 3.663 4.552 5.009 0.2215 0.2757 0.3499 + 41ALA HN 4115 3.636 4.560 4.913 0.8365 -1.8780 -0.0586 + 41ALA CA 4116 3.777 4.624 5.037 -1.1203 1.4904 0.7296 + 41ALA HA 4117 3.849 4.552 5.076 -0.0662 1.1559 -1.6494 + 41ALA CB 4118 3.825 4.691 4.908 -0.2156 0.7413 0.2164 + 41ALA HB1 4119 3.750 4.770 4.885 -1.6867 -0.4978 0.6246 + 41ALA HB2 4120 3.844 4.624 4.821 -1.1139 1.6826 -0.7365 + 41ALA HB3 4121 3.920 4.746 4.923 -0.5900 3.5393 -5.0242 + 41ALA C 4122 3.758 4.729 5.147 -0.1042 0.1397 -1.0123 + 41ALA O 4123 3.833 4.731 5.241 -0.2886 0.9108 -0.3402 + 42GLU N 4124 3.655 4.812 5.141 0.3195 -0.4961 0.8119 + 42GLU HN 4125 3.594 4.805 5.063 2.0829 -3.6818 -0.4702 + 42GLU CA 4126 3.637 4.918 5.239 -0.5859 -0.2983 0.7172 + 42GLU HA 4127 3.734 4.963 5.253 -0.9353 0.6808 0.0850 + 42GLU CB 4128 3.522 5.017 5.208 -0.6039 0.4912 -0.0310 + 42GLU HB1 4129 3.503 5.075 5.301 1.7125 0.2417 0.6869 + 42GLU HB2 4130 3.437 4.954 5.176 0.2239 -0.1725 -0.9613 + 42GLU CG 4131 3.558 5.120 5.096 -0.6976 -0.4158 -0.3824 + 42GLU HG1 4132 3.472 5.191 5.096 0.0390 0.8408 4.1710 + 42GLU HG2 4133 3.576 5.070 4.999 2.8325 -0.2633 0.0946 + 42GLU CD 4134 3.678 5.215 5.118 -0.1495 0.3447 -0.5472 + 42GLU OE1 4135 3.669 5.292 5.212 -0.2210 0.2596 0.2726 + 42GLU OE2 4136 3.775 5.209 5.041 0.0389 -0.2359 0.0974 + 42GLU C 4137 3.602 4.868 5.379 -0.2488 0.3044 0.5593 + 42GLU O 4138 3.644 4.908 5.486 0.6100 0.1220 -0.0679 + 43PHE N 4139 3.518 4.759 5.379 0.8628 -0.4878 -0.2823 + 43PHE HN 4140 3.479 4.718 5.296 0.8751 -1.4778 0.1831 + 43PHE CA 4141 3.474 4.693 5.503 1.0785 -0.4742 -0.4184 + 43PHE HA 4142 3.445 4.773 5.570 0.0853 -0.6640 -0.6203 + 43PHE CB 4143 3.354 4.602 5.473 0.2162 -0.0631 0.0016 + 43PHE HB1 4144 3.366 4.550 5.375 -0.4377 -0.7603 0.2874 + 43PHE HB2 4145 3.263 4.664 5.455 0.0195 0.3838 2.3204 + 43PHE CG 4146 3.318 4.501 5.578 -0.2739 0.7432 0.3530 + 43PHE CD1 4147 3.219 4.519 5.681 -0.4941 -0.3985 0.0311 + 43PHE HD1 4148 3.173 4.615 5.696 0.2509 0.0726 -0.6328 + 43PHE CE1 4149 3.191 4.408 5.755 0.5563 -0.1621 -0.5287 + 43PHE HE1 4150 3.113 4.427 5.826 1.1606 0.4581 -0.0176 + 43PHE CZ 4151 3.245 4.281 5.727 -0.8956 -0.1314 0.2613 + 43PHE HZ 4152 3.209 4.200 5.789 -1.5849 0.1219 0.1978 + 43PHE CD2 4153 3.358 4.368 5.538 0.8532 -0.3815 -0.7397 + 43PHE HD2 4154 3.408 4.362 5.443 -0.6885 1.5602 -1.7410 + 43PHE CE2 4155 3.329 4.257 5.614 0.1503 -0.4137 -0.3358 + 43PHE HE2 4156 3.375 4.160 5.605 -0.1893 -0.9121 2.4011 + 43PHE C 4157 3.588 4.626 5.579 0.2729 0.2907 0.1826 + 43PHE O 4158 3.620 4.657 5.696 0.2125 -0.1165 0.1005 + 44ILE N 4159 3.669 4.548 5.503 -0.2091 -0.7253 0.3129 + 44ILE HN 4160 3.639 4.529 5.410 -0.3988 -1.7242 0.5641 + 44ILE CA 4161 3.787 4.480 5.554 0.1780 -0.3399 -0.3799 + 44ILE HA 4162 3.759 4.444 5.652 -3.1741 -0.4930 -1.2689 + 44ILE CB 4163 3.836 4.363 5.467 0.0150 0.2370 0.2237 + 44ILE HB 4164 3.872 4.404 5.370 2.1640 -0.8498 0.5113 + 44ILE CG2 4165 3.975 4.307 5.527 -0.4700 0.0253 -0.3727 + 44ILE HG21 4166 3.957 4.270 5.630 -0.6422 -0.0419 -0.4265 + 44ILE HG22 4167 4.060 4.378 5.529 0.1300 -0.5803 -2.1297 + 44ILE HG23 4168 3.996 4.217 5.465 0.4194 -0.3190 0.4060 + 44ILE CG1 4169 3.732 4.257 5.438 0.7197 0.0453 0.0626 + 44ILE HG11 4170 3.782 4.179 5.376 0.1874 0.4009 -0.8362 + 44ILE HG12 4171 3.649 4.302 5.379 1.9190 0.5930 -1.2682 + 44ILE CD 4172 3.672 4.184 5.565 0.2944 0.0629 0.1089 + 44ILE HD1 4173 3.585 4.122 5.534 0.5939 -0.4788 0.3457 + 44ILE HD2 4174 3.632 4.260 5.636 -0.1007 -1.0820 1.1502 + 44ILE HD3 4175 3.745 4.123 5.622 -1.4615 0.0500 2.5063 + 44ILE C 4176 3.899 4.569 5.600 1.5316 -0.0268 -0.3036 + 44ILE O 4177 3.957 4.549 5.705 -0.5326 -0.2320 0.1972 + 45ALA N 4178 3.922 4.674 5.518 -0.1215 0.1318 -0.2207 + 45ALA HN 4179 3.873 4.672 5.431 -1.2210 0.1455 0.3857 + 45ALA CA 4180 4.022 4.778 5.545 -0.0063 -0.1572 -0.1116 + 45ALA HA 4181 4.120 4.736 5.559 0.7389 1.8249 1.0665 + 45ALA CB 4182 4.050 4.876 5.424 0.5001 -1.0022 0.4205 + 45ALA HB1 4183 4.065 4.813 5.334 0.3748 -1.9235 1.0338 + 45ALA HB2 4184 4.141 4.936 5.444 0.4412 -1.5464 2.4987 + 45ALA HB3 4185 3.960 4.937 5.399 0.4538 -1.7291 -1.3641 + 45ALA C 4186 3.985 4.857 5.664 -0.1884 -0.4559 0.5510 + 45ALA O 4187 4.067 4.886 5.750 0.6431 -0.0967 -0.4292 + 46THR N 4188 3.853 4.891 5.677 0.2680 0.2231 -0.5263 + 46THR HN 4189 3.792 4.887 5.599 -1.2811 1.4688 0.5653 + 46THR CA 4190 3.805 4.950 5.807 -0.1493 -0.0843 0.2833 + 46THR HA 4191 3.873 5.032 5.826 -2.3103 1.8694 0.0788 + 46THR CB 4192 3.677 5.009 5.805 0.1617 0.4082 -0.5392 + 46THR HB 4193 3.595 4.936 5.827 0.3040 0.4189 0.0394 + 46THR OG1 4194 3.654 5.082 5.690 -0.2091 0.3607 0.1330 + 46THR HG1 4195 3.646 5.013 5.624 -2.8937 1.1008 -0.4252 + 46THR CG2 4196 3.674 5.105 5.922 1.0160 -0.1543 0.3911 + 46THR HG21 4197 3.676 5.048 6.018 3.1371 0.1317 0.5752 + 46THR HG22 4198 3.577 5.158 5.918 0.8110 -0.4927 0.7252 + 46THR HG23 4199 3.750 5.186 5.920 -0.5068 1.3711 -3.0269 + 46THR C 4200 3.818 4.850 5.916 -0.0242 0.1848 -0.0390 + 46THR O 4201 3.867 4.892 6.023 0.3277 -0.5688 0.4367 + 47LEU N 4202 3.796 4.720 5.903 -0.0133 0.0584 0.1244 + 47LEU HN 4203 3.751 4.692 5.819 -1.5165 2.6460 -0.0314 + 47LEU CA 4204 3.810 4.617 6.007 -0.6037 -1.0377 -0.3946 + 47LEU HA 4205 3.758 4.659 6.092 -0.2364 0.5790 -0.9299 + 47LEU CB 4206 3.766 4.484 5.940 0.2616 0.2998 0.5701 + 47LEU HB1 4207 3.844 4.436 5.877 1.5817 -1.5023 3.3332 + 47LEU HB2 4208 3.679 4.511 5.877 1.8846 3.1233 -0.6623 + 47LEU CG 4209 3.714 4.383 6.039 0.2102 -0.3006 0.0938 + 47LEU HG 4210 3.653 4.440 6.112 -0.5969 0.1521 -0.9039 + 47LEU CD1 4211 3.611 4.284 5.978 -0.8676 -0.1570 -0.1644 + 47LEU HD11 4212 3.562 4.219 6.054 -0.5115 -0.6021 -0.3092 + 47LEU HD12 4213 3.657 4.217 5.902 1.7434 -1.0023 2.0159 + 47LEU HD13 4214 3.535 4.345 5.925 -0.6725 0.9857 0.8411 + 47LEU CD2 4215 3.811 4.303 6.120 0.3598 0.4778 0.9468 + 47LEU HD21 4216 3.863 4.375 6.187 0.6994 1.4059 -0.2672 + 47LEU HD22 4217 3.882 4.245 6.056 0.6430 1.7664 0.0479 + 47LEU HD23 4218 3.755 4.235 6.187 0.1339 -1.2272 -0.8819 + 47LEU C 4219 3.956 4.608 6.055 0.2687 -0.9594 -0.0663 + 47LEU O 4220 3.978 4.605 6.173 -0.6442 -0.2459 0.1305 + 48LEU N 4221 4.062 4.602 5.970 -0.2762 0.9597 0.0967 + 48LEU HN 4222 4.051 4.587 5.872 1.5683 -0.0401 -0.0149 + 48LEU CA 4223 4.206 4.594 6.008 0.1845 -0.1284 -1.0541 + 48LEU HA 4224 4.207 4.517 6.084 0.5294 0.3477 -0.5740 + 48LEU CB 4225 4.296 4.544 5.890 0.0328 0.2785 0.0623 + 48LEU HB1 4226 4.403 4.539 5.922 -0.5146 -1.2510 1.8877 + 48LEU HB2 4227 4.280 4.620 5.811 -0.7526 0.0507 0.0002 + 48LEU CG 4228 4.249 4.414 5.820 -0.8092 0.0534 0.0031 + 48LEU HG 4229 4.139 4.419 5.813 -1.1487 -2.1404 2.2977 + 48LEU CD1 4230 4.314 4.412 5.681 -0.1377 -0.6142 -0.6274 + 48LEU HD11 4231 4.285 4.318 5.630 0.0851 -0.3779 -1.1848 + 48LEU HD12 4232 4.424 4.418 5.683 -0.0433 -1.8963 -1.1985 + 48LEU HD13 4233 4.276 4.496 5.619 1.0308 -0.2983 -0.9240 + 48LEU CD2 4234 4.274 4.288 5.902 0.0877 0.1002 0.0415 + 48LEU HD21 4235 4.235 4.203 5.842 1.2506 0.5291 -1.3704 + 48LEU HD22 4236 4.232 4.306 6.004 1.0122 1.7622 0.1663 + 48LEU HD23 4237 4.385 4.281 5.902 0.1357 0.7645 -0.5208 + 48LEU C 4238 4.258 4.725 6.075 -0.2251 -0.0870 -0.1120 + 48LEU O 4239 4.339 4.719 6.171 1.1799 -0.0645 0.1617 + 49PHE N 4240 4.212 4.838 6.024 0.0915 -0.0984 -0.3511 + 49PHE HN 4241 4.148 4.843 5.948 0.1797 -0.6808 -0.4679 + 49PHE CA 4242 4.239 4.966 6.084 0.0685 -0.3685 0.3262 + 49PHE HA 4243 4.345 4.963 6.101 0.2738 0.3880 -0.7072 + 49PHE CB 4244 4.200 5.084 5.982 0.2658 0.1082 0.4175 + 49PHE HB1 4245 4.109 5.068 5.920 1.2453 0.2010 -1.1005 + 49PHE HB2 4246 4.284 5.098 5.910 -0.0154 2.2785 0.4576 + 49PHE CG 4247 4.188 5.217 6.037 0.7841 0.5426 -0.3177 + 49PHE CD1 4248 4.303 5.295 6.083 0.1156 -0.5544 0.5386 + 49PHE HD1 4249 4.402 5.257 6.061 -1.0738 -4.0054 0.5472 + 49PHE CE1 4250 4.284 5.424 6.132 -0.4551 -0.3488 0.0037 + 49PHE HE1 4251 4.367 5.485 6.161 -1.6671 1.9352 -1.0979 + 49PHE CZ 4252 4.155 5.478 6.151 0.2695 -0.1449 0.1330 + 49PHE HZ 4253 4.145 5.576 6.195 -3.0109 0.4300 -1.5206 + 49PHE CD2 4254 4.060 5.276 6.062 -0.0573 -1.1241 -0.1757 + 49PHE HD2 4255 3.974 5.226 6.020 0.1095 -0.1034 -1.8459 + 49PHE CE2 4256 4.044 5.405 6.114 0.5127 -0.2200 0.3764 + 49PHE HE2 4257 3.944 5.439 6.134 0.9215 1.6823 -0.5468 + 49PHE C 4258 4.175 4.985 6.223 -0.7959 -0.0864 -0.6634 + 49PHE O 4259 4.251 5.029 6.311 -0.1598 0.0214 0.0439 + 50LEU N 4260 4.050 4.946 6.249 -0.7439 -0.4025 0.2671 + 50LEU HN 4261 3.994 4.905 6.178 0.1077 2.3468 -2.1511 + 50LEU CA 4262 3.995 4.941 6.380 -0.1057 0.1440 -0.4346 + 50LEU HA 4263 4.020 5.033 6.430 -2.0001 0.5013 -0.0862 + 50LEU CB 4264 3.843 4.937 6.373 -0.5311 0.3239 0.3535 + 50LEU HB1 4265 3.807 4.878 6.460 0.9887 -0.7874 0.2813 + 50LEU HB2 4266 3.810 4.890 6.277 0.5460 -1.0333 0.6042 + 50LEU CG 4267 3.773 5.071 6.382 -0.6352 0.1234 -0.6216 + 50LEU HG 4268 3.664 5.052 6.399 -0.2141 -2.8602 -0.7721 + 50LEU CD1 4269 3.822 5.153 6.498 -0.3049 -0.3358 0.0440 + 50LEU HD11 4270 3.741 5.224 6.523 0.2642 -0.4225 2.3425 + 50LEU HD12 4271 3.912 5.210 6.469 -0.8334 1.3532 1.5875 + 50LEU HD13 4272 3.847 5.096 6.590 0.3452 1.8883 1.3174 + 50LEU CD2 4273 3.787 5.151 6.250 -0.6578 -0.0975 0.1566 + 50LEU HD21 4274 3.713 5.233 6.241 1.3607 1.8071 -0.1549 + 50LEU HD22 4275 3.795 5.084 6.162 0.7415 0.0328 0.1598 + 50LEU HD23 4276 3.883 5.207 6.248 -0.9885 0.4478 -1.3197 + 50LEU C 4277 4.052 4.827 6.466 -0.0231 -0.3535 -0.4428 + 50LEU O 4278 4.063 4.852 6.586 0.3401 -0.7983 0.2219 + 51TYR N 4279 4.081 4.706 6.418 0.8985 -0.2354 -0.2015 + 51TYR HN 4280 4.056 4.675 6.327 1.2090 -0.0005 -0.3693 + 51TYR CA 4281 4.151 4.614 6.493 -0.5371 -0.0462 0.9905 + 51TYR HA 4282 4.096 4.608 6.586 -0.0251 -0.5787 1.2700 + 51TYR CB 4283 4.154 4.472 6.432 0.3074 0.6987 -0.1840 + 51TYR HB1 4284 4.172 4.481 6.323 -0.1179 -2.3962 -0.6133 + 51TYR HB2 4285 4.060 4.415 6.445 0.5259 0.2656 -0.4747 + 51TYR CG 4286 4.268 4.384 6.484 0.7782 0.4537 0.1842 + 51TYR CD1 4287 4.245 4.316 6.609 -0.0857 -0.2342 0.5744 + 51TYR HD1 4288 4.155 4.343 6.662 0.4847 2.7328 0.2328 + 51TYR CE1 4289 4.343 4.234 6.666 0.6813 -0.3289 0.3555 + 51TYR HE1 4290 4.336 4.202 6.769 0.4002 1.7218 1.0176 + 51TYR CZ 4291 4.461 4.219 6.609 -0.3234 1.1954 0.2325 + 51TYR OH 4292 4.561 4.145 6.669 -0.4391 0.1033 0.1044 + 51TYR HH 4293 4.637 4.167 6.615 -0.5844 -0.5664 -0.3720 + 51TYR CD2 4294 4.383 4.346 6.416 0.0184 -0.0776 -0.1746 + 51TYR HD2 4295 4.400 4.378 6.314 1.1077 -0.2922 -0.0720 + 51TYR CE2 4296 4.481 4.269 6.479 -0.1292 0.1811 0.4950 + 51TYR HE2 4297 4.572 4.259 6.422 0.9599 1.3366 1.9790 + 51TYR C 4298 4.289 4.666 6.547 0.6993 -0.0212 -1.4591 + 51TYR O 4299 4.303 4.680 6.673 0.1453 0.6601 0.0279 + 52VAL N 4300 4.383 4.695 6.467 -0.2077 -0.0368 -0.0281 + 52VAL HN 4301 4.376 4.673 6.369 0.7483 -2.7576 0.4150 + 52VAL CA 4302 4.517 4.727 6.520 0.0456 -0.1082 -0.1376 + 52VAL HA 4303 4.542 4.646 6.587 0.9120 -0.0748 -0.4066 + 52VAL CB 4304 4.615 4.728 6.403 0.2709 -0.0696 -0.2248 + 52VAL HB 4305 4.590 4.785 6.311 0.8108 -0.6103 -0.7203 + 52VAL CG1 4306 4.745 4.792 6.461 0.1613 0.4904 0.3610 + 52VAL HG11 4307 4.735 4.902 6.471 -0.5985 0.2704 2.3688 + 52VAL HG12 4308 4.834 4.777 6.396 -1.9117 0.1730 -2.6431 + 52VAL HG13 4309 4.770 4.760 6.564 0.4642 -1.8510 -0.3642 + 52VAL CG2 4310 4.642 4.589 6.350 0.0194 -0.0326 0.4337 + 52VAL HG21 4311 4.741 4.598 6.300 0.0861 -0.1105 0.5510 + 52VAL HG22 4312 4.565 4.554 6.278 1.7514 -1.0711 -1.0215 + 52VAL HG23 4313 4.644 4.522 6.438 -1.5275 -1.8022 -0.8006 + 52VAL C 4314 4.519 4.850 6.610 -0.1933 -0.5579 0.0880 + 52VAL O 4315 4.576 4.856 6.718 -0.0911 -0.0690 -0.0498 + 53THR N 4316 4.450 4.969 6.569 0.2831 0.1455 0.1829 + 53THR HN 4317 4.405 4.977 6.481 -0.9296 -0.7771 0.6891 + 53THR CA 4318 4.439 5.089 6.655 0.1117 0.8751 0.3836 + 53THR HA 4319 4.540 5.111 6.687 0.3772 0.3293 -0.0594 + 53THR CB 4320 4.372 5.202 6.587 0.1425 0.2482 0.1436 + 53THR HB 4321 4.350 5.288 6.653 -1.3646 1.0437 -1.2907 + 53THR OG1 4322 4.245 5.167 6.540 -0.0945 0.1200 -0.0691 + 53THR HG1 4323 4.254 5.128 6.452 0.3861 0.0078 0.0286 + 53THR CG2 4324 4.443 5.247 6.462 -0.2212 0.5496 -0.1473 + 53THR HG21 4325 4.468 5.163 6.394 1.2440 0.4502 0.4677 + 53THR HG22 4326 4.543 5.287 6.491 0.8864 -0.3173 -2.5038 + 53THR HG23 4327 4.384 5.316 6.398 -0.5854 0.9348 0.5846 + 53THR C 4328 4.382 5.063 6.790 -0.5487 0.1809 1.1054 + 53THR O 4329 4.452 5.085 6.883 -0.1556 -0.3074 -0.1523 + 54VAL N 4330 4.268 5.002 6.800 0.8699 0.1990 0.1808 + 54VAL HN 4331 4.216 4.979 6.718 -1.5444 -1.4953 2.0468 + 54VAL CA 4332 4.207 4.977 6.932 -1.0106 0.6263 -0.5258 + 54VAL HA 4333 4.222 5.064 6.994 -0.2422 0.8126 -0.9562 + 54VAL CB 4334 4.054 4.964 6.914 0.1307 0.1814 0.2214 + 54VAL HB 4335 4.032 4.887 6.837 1.9995 -0.6356 0.4428 + 54VAL CG1 4336 3.989 4.936 7.047 -0.4495 -0.2225 0.1516 + 54VAL HG11 4337 4.028 5.007 7.123 0.8364 0.0349 -0.7108 + 54VAL HG12 4338 4.017 4.830 7.068 1.2131 0.3391 0.9797 + 54VAL HG13 4339 3.880 4.950 7.038 -0.1278 1.8644 -1.2149 + 54VAL CG2 4340 3.998 5.091 6.856 -0.0316 -0.3465 -0.3765 + 54VAL HG21 4341 4.046 5.135 6.766 2.3219 0.5084 1.2149 + 54VAL HG22 4342 3.999 5.174 6.930 -1.2183 1.1082 -1.9161 + 54VAL HG23 4343 3.889 5.075 6.841 -0.2655 0.3560 0.4799 + 54VAL C 4344 4.280 4.864 7.008 0.6842 0.2952 -0.1987 + 54VAL O 4345 4.280 4.864 7.132 0.4784 0.3421 -0.1022 + 55ALA N 4346 4.347 4.771 6.941 0.2933 0.5210 -0.8761 + 55ALA HN 4347 4.333 4.765 6.843 2.9400 -1.5085 -1.2466 + 55ALA CA 4348 4.436 4.678 7.011 0.2128 -0.4143 0.0477 + 55ALA HA 4349 4.374 4.637 7.089 -0.0631 1.7949 1.0794 + 55ALA CB 4350 4.500 4.583 6.913 -0.3012 0.3543 0.5162 + 55ALA HB1 4351 4.544 4.497 6.968 1.7907 2.2938 2.0938 + 55ALA HB2 4352 4.578 4.628 6.848 0.5478 0.0459 1.2971 + 55ALA HB3 4353 4.424 4.544 6.842 1.6651 -0.3185 -1.3411 + 55ALA C 4354 4.550 4.752 7.083 1.1746 -0.3128 -0.4742 + 55ALA O 4355 4.571 4.725 7.204 0.5809 -0.4324 -0.0998 + 56THR N 4356 4.622 4.846 7.012 -0.2277 0.5046 -0.9977 + 56THR HN 4357 4.587 4.873 6.923 -1.1658 1.5487 -0.3468 + 56THR CA 4358 4.734 4.922 7.075 0.0753 0.1279 0.1797 + 56THR HA 4359 4.816 4.857 7.101 1.9144 1.5542 -1.6596 + 56THR CB 4360 4.798 5.019 6.973 -0.1433 -0.7614 -0.6081 + 56THR HB 4361 4.735 5.109 6.959 0.0319 -0.6861 -0.9263 + 56THR OG1 4362 4.811 4.968 6.840 -0.1078 0.5366 -0.4583 + 56THR HG1 4363 4.721 4.940 6.818 -0.7232 1.6147 0.5439 + 56THR CG2 4364 4.934 5.069 7.024 0.2052 -0.0182 0.5985 + 56THR HG21 4365 5.014 4.996 7.000 1.5115 1.4942 0.1998 + 56THR HG22 4366 4.945 5.094 7.132 -0.4236 -0.4808 0.7765 + 56THR HG23 4367 4.970 5.163 6.977 0.6260 0.3122 1.5391 + 56THR C 4368 4.694 5.006 7.187 0.2245 -0.2478 0.5602 + 56THR O 4369 4.759 5.008 7.291 0.6301 0.2001 -0.0554 + 57VAL N 4370 4.575 5.073 7.171 0.5903 0.6968 -0.6097 + 57VAL HN 4371 4.519 5.041 7.095 1.6843 2.5206 -2.2728 + 57VAL CA 4372 4.508 5.134 7.286 -0.3326 -0.3993 0.3958 + 57VAL HA 4373 4.577 5.210 7.318 -2.2157 0.9760 1.4162 + 57VAL CB 4374 4.375 5.191 7.232 0.2430 0.1060 -0.5099 + 57VAL HB 4375 4.313 5.107 7.192 -2.4207 1.2311 1.0182 + 57VAL CG1 4376 4.294 5.260 7.346 -0.6041 1.0512 -0.4538 + 57VAL HG11 4377 4.198 5.294 7.299 -1.3311 -0.2854 0.0198 + 57VAL HG12 4378 4.358 5.338 7.393 1.9570 -0.6400 -0.9661 + 57VAL HG13 4379 4.274 5.194 7.432 -1.2403 0.7151 -0.8461 + 57VAL CG2 4380 4.395 5.291 7.122 -0.1137 -0.4172 0.2922 + 57VAL HG21 4381 4.462 5.376 7.147 -0.7229 0.9687 -2.3884 + 57VAL HG22 4382 4.303 5.343 7.087 -1.6782 -1.0583 3.1703 + 57VAL HG23 4383 4.452 5.265 7.030 0.6839 -0.8850 0.9053 + 57VAL C 4384 4.484 5.041 7.412 0.0335 -1.0658 -0.4326 + 57VAL O 4385 4.530 5.073 7.527 0.0737 0.2926 -0.3074 + 58ILE N 4386 4.413 4.925 7.400 -0.4567 0.4709 0.1514 + 58ILE HN 4387 4.368 4.901 7.314 2.3779 -0.4776 -1.1812 + 58ILE CA 4388 4.395 4.838 7.505 0.7207 0.1356 -0.9172 + 58ILE HA 4389 4.354 4.889 7.591 0.7565 -3.1978 1.2868 + 58ILE CB 4390 4.302 4.720 7.469 0.4980 -0.5589 0.3129 + 58ILE HB 4391 4.343 4.682 7.373 0.1843 1.6824 -0.7807 + 58ILE CG2 4392 4.290 4.605 7.571 0.3245 0.1434 0.3958 + 58ILE HG21 4393 4.212 4.530 7.547 0.0338 0.7987 -0.7575 + 58ILE HG22 4394 4.261 4.640 7.672 -0.3086 0.4054 0.1300 + 58ILE HG23 4395 4.386 4.549 7.580 0.4058 0.5688 2.7745 + 58ILE CG1 4396 4.152 4.763 7.443 0.2468 -0.6154 0.1850 + 58ILE HG11 4397 4.083 4.676 7.452 0.2474 -0.8712 -1.8066 + 58ILE HG12 4398 4.141 4.793 7.336 0.5367 2.5807 0.9456 + 58ILE CD 4399 4.089 4.878 7.534 -0.5258 0.7227 0.4506 + 58ILE HD1 4400 4.107 4.848 7.640 -1.0216 -1.3825 -0.0215 + 58ILE HD2 4401 3.983 4.880 7.502 -0.1754 -0.2913 -0.8886 + 58ILE HD3 4402 4.138 4.975 7.509 -0.7164 0.4799 -0.9343 + 58ILE C 4403 4.523 4.776 7.558 -0.4155 0.0650 0.5709 + 58ILE O 4404 4.529 4.755 7.680 -0.0566 -0.5697 0.3219 + 59GLY N 4405 4.621 4.743 7.481 0.3709 0.3583 0.0697 + 59GLY HN 4406 4.596 4.733 7.385 -1.5735 0.1802 0.5547 + 59GLY CA 4407 4.747 4.695 7.528 -0.4656 0.0513 -0.2568 + 59GLY HA1 4408 4.819 4.676 7.450 0.4047 -1.2807 0.8148 + 59GLY HA2 4409 4.730 4.606 7.588 -1.5072 -0.6711 -1.5646 + 59GLY C 4410 4.820 4.792 7.615 -0.0833 0.5364 -0.2213 + 59GLY O 4411 4.901 4.746 7.701 0.3555 -0.2930 0.4377 + 60HSD N 4412 4.809 4.920 7.579 -0.1578 -0.6529 -0.5903 + 60HSD HN 4413 4.743 4.945 7.509 0.3386 -1.8236 -1.5008 + 60HSD CA 4414 4.872 5.032 7.645 0.1306 -0.4286 0.6016 + 60HSD HA 4415 4.975 5.000 7.654 1.5895 1.7831 -4.4220 + 60HSD CB 4416 4.882 5.154 7.555 -0.7584 -0.2630 0.7280 + 60HSD HB1 4417 4.787 5.161 7.497 -0.5861 0.4425 0.5191 + 60HSD HB2 4418 4.963 5.142 7.480 -1.0033 -2.0838 0.7164 + 60HSD ND1 4419 4.990 5.369 7.655 0.0098 -0.1254 -0.5486 + 60HSD HD1 4420 5.084 5.338 7.666 0.7872 0.1073 -4.8646 + 60HSD CG 4421 4.883 5.285 7.622 -0.0337 0.0270 0.0972 + 60HSD CE1 4422 4.933 5.494 7.681 0.2282 0.9151 -0.0676 + 60HSD HE1 4423 5.003 5.567 7.721 -0.3043 0.9579 0.8066 + 60HSD NE2 4424 4.804 5.500 7.662 0.3908 -0.7927 -0.2450 + 60HSD CD2 4425 4.772 5.371 7.630 0.4559 -0.3966 0.0249 + 60HSD HD2 4426 4.674 5.347 7.592 0.7721 0.2846 -1.2399 + 60HSD C 4427 4.820 5.061 7.785 -0.2722 0.4711 -0.4849 + 60HSD O 4428 4.894 5.104 7.872 -0.0760 0.7530 -0.0511 + 61LYS N 4429 4.690 5.045 7.813 -0.4428 0.4754 0.3913 + 61LYS HN 4430 4.625 5.000 7.752 1.2752 -0.8293 -0.5566 + 61LYS CA 4431 4.634 5.091 7.936 0.7134 -0.2369 -0.0147 + 61LYS HA 4432 4.684 5.179 7.970 -0.7719 0.2731 0.9603 + 61LYS CB 4433 4.485 5.143 7.914 -0.1587 0.2037 -0.4014 + 61LYS HB1 4434 4.440 5.181 8.008 -0.4626 -2.3922 0.5992 + 61LYS HB2 4435 4.422 5.059 7.877 -0.4480 0.2325 0.0136 + 61LYS CG 4436 4.480 5.258 7.816 -0.1735 -0.1392 -0.8624 + 61LYS HG1 4437 4.546 5.253 7.727 2.6371 0.9264 1.0203 + 61LYS HG2 4438 4.514 5.349 7.870 -3.2967 1.3343 -1.1040 + 61LYS CD 4439 4.335 5.268 7.772 -0.1150 -0.5610 0.4192 + 61LYS HD1 4440 4.265 5.273 7.858 0.6547 1.2129 0.9758 + 61LYS HD2 4441 4.311 5.178 7.712 0.6934 0.2087 -1.1245 + 61LYS CE 4442 4.316 5.395 7.689 -0.7772 0.6887 -0.5228 + 61LYS HE1 4443 4.216 5.390 7.640 -1.6206 0.8219 1.1030 + 61LYS HE2 4444 4.384 5.404 7.602 -0.8522 2.4680 -0.4286 + 61LYS NZ 4445 4.338 5.522 7.763 -0.3649 0.0154 -0.2284 + 61LYS HZ1 4446 4.435 5.543 7.792 -0.7498 -0.1812 1.3046 + 61LYS HZ2 4447 4.289 5.523 7.855 0.3196 0.4938 0.1376 + 61LYS HZ3 4448 4.306 5.604 7.707 3.3567 1.6830 -0.1928 + 61LYS C 4449 4.643 4.988 8.047 0.3001 -0.8588 -0.6491 + 61LYS O 4450 4.599 5.019 8.158 -0.1346 -0.1100 -0.3286 + 62LYS N 4451 4.699 4.869 8.022 -0.3356 0.1245 -0.2517 + 62LYS HN 4452 4.747 4.837 7.941 1.6412 2.4466 -0.1009 + 62LYS CA 4453 4.698 4.770 8.124 -0.2291 0.3915 0.3151 + 62LYS HA 4454 4.626 4.789 8.201 -0.1389 1.9942 0.0479 + 62LYS CB 4455 4.656 4.636 8.049 0.0052 -0.8756 -0.2103 + 62LYS HB1 4456 4.553 4.642 8.009 1.5892 -1.0823 -4.9064 + 62LYS HB2 4457 4.648 4.563 8.132 1.2142 -3.2542 -2.0638 + 62LYS CG 4458 4.738 4.580 7.936 0.2972 -0.2186 -0.4033 + 62LYS HG1 4459 4.847 4.572 7.958 0.4440 1.1536 -0.5733 + 62LYS HG2 4460 4.716 4.644 7.848 -0.5775 -1.6542 -1.2680 + 62LYS CD 4461 4.691 4.440 7.893 0.6126 0.1887 0.1533 + 62LYS HD1 4462 4.728 4.410 7.793 0.1307 -0.4092 0.1499 + 62LYS HD2 4463 4.582 4.437 7.876 0.8569 0.8994 -1.8180 + 62LYS CE 4464 4.725 4.325 7.995 -0.3177 -0.6564 0.2847 + 62LYS HE1 4465 4.678 4.228 7.970 -2.0175 0.1368 0.2214 + 62LYS HE2 4466 4.687 4.356 8.095 -0.7461 0.8020 -0.3056 + 62LYS NZ 4467 4.867 4.298 7.992 0.3291 -0.2709 -0.1570 + 62LYS HZ1 4468 4.881 4.195 7.991 0.9215 -0.1939 -0.0461 + 62LYS HZ2 4469 4.900 4.325 8.087 1.5698 -1.2800 -0.2695 + 62LYS HZ3 4470 4.912 4.349 7.913 -2.0642 0.6230 -1.0381 + 62LYS C 4471 4.842 4.747 8.192 0.2951 -0.6935 0.4167 + 62LYS O 4472 4.868 4.646 8.259 0.2467 -0.2781 1.1566 + 63ASN N 4473 4.929 4.849 8.179 0.0423 -0.0993 0.2104 + 63ASN HN 4474 4.892 4.936 8.145 1.5770 0.7104 0.5470 + 63ASN CA 4475 5.066 4.842 8.224 -0.2401 -0.1496 -0.8425 + 63ASN HA 4476 5.095 4.738 8.221 0.4681 -0.1682 2.5683 + 63ASN CB 4477 5.152 4.930 8.133 -0.1184 -0.0422 -0.2518 + 63ASN HB1 4478 5.260 4.942 8.159 0.0187 -0.2892 -0.7105 + 63ASN HB2 4479 5.105 5.030 8.123 -0.7324 -0.3392 -0.3912 + 63ASN CG 4480 5.168 4.867 7.995 -0.9141 0.4201 0.6286 + 63ASN OD1 4481 5.184 4.744 7.994 -0.2216 0.4062 -0.1911 + 63ASN ND2 4482 5.141 4.944 7.885 -0.3156 1.0667 -0.5577 + 63ASN HD21 4483 5.135 4.905 7.793 -1.4163 -0.7005 0.2054 + 63ASN HD22 4484 5.094 5.031 7.900 -0.3995 1.3463 -2.2424 + 63ASN C 4485 5.089 4.887 8.371 0.1232 0.1463 0.0533 + 63ASN O 4486 5.065 5.001 8.400 -0.7063 -0.0927 -0.3569 + 64GLN N 4487 5.143 4.799 8.459 -0.3579 0.4323 0.2894 + 64GLN HN 4488 5.176 4.716 8.416 -1.0876 0.7120 -0.8747 + 64GLN CA 4489 5.171 4.808 8.600 0.4225 -0.1710 -0.8874 + 64GLN HA 4490 5.076 4.836 8.643 0.4925 2.6297 -2.3006 + 64GLN CB 4491 5.217 4.674 8.666 0.0846 -0.8368 -0.0951 + 64GLN HB1 4492 5.262 4.703 8.763 -0.1219 0.7333 -0.4315 + 64GLN HB2 4493 5.301 4.641 8.602 0.1711 0.2116 -0.5526 + 64GLN CG 4494 5.119 4.557 8.664 0.1441 0.0815 -0.6907 + 64GLN HG1 4495 5.146 4.480 8.740 -1.1424 0.2166 -0.0651 + 64GLN HG2 4496 5.106 4.501 8.568 -0.3708 -0.9634 -0.0314 + 64GLN CD 4497 4.968 4.592 8.703 0.6064 -0.0632 -0.8617 + 64GLN OE1 4498 4.866 4.542 8.663 0.6679 0.1208 0.7604 + 64GLN NE2 4499 4.962 4.673 8.811 1.6137 0.2215 -0.2047 + 64GLN HE21 4500 4.875 4.678 8.862 2.0536 -2.7731 1.0362 + 64GLN HE22 4501 5.039 4.706 8.865 0.4080 1.5469 0.8110 + 64GLN C 4502 5.272 4.918 8.639 -0.1723 0.1680 0.3068 + 64GLN O 4503 5.252 4.998 8.730 -0.2882 0.3058 -0.5380 + 65ASP N 4504 5.383 4.931 8.561 -0.4890 0.0044 -0.3040 + 65ASP HN 4505 5.401 4.869 8.485 0.9435 -0.8582 0.6717 + 65ASP CA 4506 5.482 5.037 8.578 0.7063 0.9452 -0.0510 + 65ASP HA 4507 5.454 5.092 8.667 -0.7810 -1.9354 1.3988 + 65ASP CB 4508 5.620 4.974 8.607 0.1099 0.0247 0.4524 + 65ASP HB1 4509 5.657 4.925 8.514 -0.5902 4.6511 -2.6221 + 65ASP HB2 4510 5.597 4.900 8.686 -2.4772 1.3097 1.0323 + 65ASP CG 4511 5.724 5.072 8.638 -0.9095 -1.6742 0.1053 + 65ASP OD1 4512 5.693 5.182 8.695 -0.1056 -0.1813 -0.5134 + 65ASP OD2 4513 5.845 5.036 8.629 0.5127 -0.0464 0.3322 + 65ASP C 4514 5.480 5.127 8.457 -0.0354 -0.6666 -0.2791 + 65ASP O 4515 5.424 5.094 8.352 0.0252 0.4620 -0.1103 + 66ALA N 4516 5.529 5.252 8.476 0.4363 0.1125 0.2039 + 66ALA HN 4517 5.553 5.280 8.568 -1.4029 1.8593 0.2297 + 66ALA CA 4518 5.562 5.349 8.373 -0.2289 -0.1624 -0.0013 + 66ALA HA 4519 5.475 5.352 8.309 -1.4746 4.9116 1.4508 + 66ALA CB 4520 5.569 5.486 8.439 -0.4933 -0.3377 0.4667 + 66ALA HB1 4521 5.641 5.481 8.523 0.3331 -3.5305 -0.3232 + 66ALA HB2 4522 5.473 5.526 8.478 -0.7575 -0.4202 -0.0845 + 66ALA HB3 4523 5.603 5.562 8.366 0.2444 -0.3956 0.7413 + 66ALA C 4524 5.689 5.323 8.288 0.5968 0.4465 0.5534 + 66ALA O 4525 5.785 5.270 8.343 -0.1825 0.0780 0.1644 + 67CYS N 4526 5.683 5.364 8.160 0.1308 0.2746 -0.1083 + 67CYS HN 4527 5.601 5.405 8.121 0.8928 1.6359 -0.3539 + 67CYS CA 4528 5.784 5.341 8.062 -0.1711 -0.5090 0.1106 + 67CYS HA 4529 5.747 5.397 7.977 1.1562 -0.6120 -0.5679 + 67CYS CB 4530 5.919 5.398 8.106 0.2369 -0.5071 0.5261 + 67CYS HB1 4531 5.997 5.348 8.044 -1.7475 -0.2691 -2.4168 + 67CYS HB2 4532 5.960 5.380 8.207 0.7042 -2.1112 0.0909 + 67CYS SG 4533 5.930 5.571 8.055 -0.5845 0.0200 0.0400 + 67CYS HG1 4534 5.914 5.599 8.183 2.0994 -1.3933 0.7458 + 67CYS C 4535 5.787 5.199 8.015 -0.3190 0.6482 0.1183 + 67CYS O 4536 5.888 5.148 7.953 0.2279 -0.2818 0.2000 + 68GLY N 4537 5.678 5.120 8.038 0.1459 0.1493 -0.0239 + 68GLY HN 4538 5.598 5.164 8.078 -0.2516 -1.7568 1.4901 + 68GLY CA 4539 5.669 4.981 8.005 0.3681 -0.2974 -0.0465 + 68GLY HA1 4540 5.621 4.918 8.078 0.7465 -0.2980 0.2084 + 68GLY HA2 4541 5.770 4.944 7.993 0.0266 -1.1376 -0.3900 + 68GLY C 4542 5.605 4.953 7.872 -0.3039 0.0173 -0.1054 + 68GLY O 4543 5.619 4.840 7.817 -0.1166 0.6226 0.2565 + 69GLY N 4544 5.532 5.051 7.825 0.2775 -0.2934 0.2430 + 69GLY HN 4545 5.525 5.137 7.874 -3.2448 -0.5396 0.4049 + 69GLY CA 4546 5.448 5.044 7.706 0.2383 0.2075 -0.2359 + 69GLY HA1 4547 5.350 5.083 7.731 0.5607 0.2047 1.1031 + 69GLY HA2 4548 5.434 4.941 7.678 0.9361 -0.0441 0.3251 + 69GLY C 4549 5.493 5.129 7.595 -0.0578 0.7392 0.5596 + 69GLY O 4550 5.590 5.205 7.608 0.0120 0.1032 -0.2997 + 70VAL N 4551 5.415 5.130 7.487 -0.2893 -0.4489 -0.3814 + 70VAL HN 4552 5.345 5.059 7.482 1.3779 -2.1827 -0.2639 + 70VAL CA 4553 5.435 5.203 7.360 -0.3565 -0.0956 -0.2492 + 70VAL HA 4554 5.542 5.204 7.354 -0.3371 0.1583 0.1645 + 70VAL CB 4555 5.371 5.135 7.229 -0.5801 -0.5034 -0.3040 + 70VAL HB 4556 5.394 5.201 7.143 2.0876 0.6667 1.1768 + 70VAL CG1 4557 5.437 4.997 7.212 -0.3086 -0.6274 1.0082 + 70VAL HG11 4558 5.410 4.937 7.302 1.0609 -0.9089 1.2516 + 70VAL HG12 4559 5.548 4.991 7.208 -0.4470 -3.1908 -2.1140 + 70VAL HG13 4560 5.399 4.952 7.118 0.6556 -0.9294 0.7544 + 70VAL CG2 4561 5.219 5.129 7.245 0.0177 0.0250 0.9483 + 70VAL HG21 4562 5.182 5.074 7.156 -1.0610 1.3574 0.5344 + 70VAL HG22 4563 5.170 5.229 7.239 -1.0973 -0.5812 -1.7917 + 70VAL HG23 4564 5.181 5.085 7.339 -0.8044 1.1324 1.1615 + 70VAL C 4565 5.394 5.347 7.360 -0.0136 -0.4780 0.1769 + 70VAL O 4566 5.451 5.428 7.285 0.4999 0.0596 -0.2437 + 71GLY N 4567 5.300 5.387 7.458 0.0482 -0.5039 0.2106 + 71GLY HN 4568 5.267 5.319 7.523 2.4827 -3.8395 -1.7126 + 71GLY CA 4569 5.244 5.521 7.472 0.0548 -0.0690 -0.7504 + 71GLY HA1 4570 5.330 5.582 7.495 -0.7902 -0.3949 4.4771 + 71GLY HA2 4571 5.184 5.526 7.562 0.4002 -1.1393 -0.4398 + 71GLY C 4572 5.171 5.583 7.359 0.3469 0.2883 -0.8703 + 71GLY O 4573 5.153 5.518 7.260 0.3123 0.9141 -0.7675 + 72LEU N 4574 5.126 5.706 7.376 0.2311 0.0402 0.5027 + 72LEU HN 4575 5.154 5.757 7.457 -2.6566 0.4395 1.3734 + 72LEU CA 4576 5.021 5.761 7.294 -0.4524 0.0423 0.0682 + 72LEU HA 4577 4.953 5.681 7.267 -0.2890 0.0228 -0.2976 + 72LEU CB 4578 4.936 5.864 7.382 0.0685 -0.3999 -0.7407 + 72LEU HB1 4579 5.012 5.925 7.436 -0.0909 -1.7352 1.0581 + 72LEU HB2 4580 4.894 5.804 7.465 0.6206 1.6290 1.1051 + 72LEU CG 4581 4.822 5.939 7.310 -0.1106 0.2584 -0.6773 + 72LEU HG 4582 4.857 5.976 7.211 -0.4626 0.2802 -0.7978 + 72LEU CD1 4583 4.698 5.845 7.296 -0.6076 -0.0214 0.2582 + 72LEU HD11 4584 4.669 5.816 7.399 -0.9708 1.4470 0.5966 + 72LEU HD12 4585 4.723 5.754 7.237 0.3114 1.3152 -1.5201 + 72LEU HD13 4586 4.616 5.904 7.249 -1.0405 -0.0802 0.9288 + 72LEU CD2 4587 4.780 6.061 7.396 1.0875 0.6844 0.0696 + 72LEU HD21 4588 4.707 6.126 7.343 0.1948 -0.1829 0.1982 + 72LEU HD22 4589 4.868 6.114 7.436 0.7256 3.2893 -2.3023 + 72LEU HD23 4590 4.732 6.007 7.481 1.1611 -1.4111 -1.1466 + 72LEU C 4591 5.074 5.818 7.162 -0.6997 -0.4136 -0.8269 + 72LEU O 4592 5.011 5.836 7.061 0.2337 0.6410 0.4865 + 73LEU N 4593 5.211 5.833 7.151 0.0660 0.5810 0.1558 + 73LEU HN 4594 5.268 5.831 7.233 1.7013 0.8077 -0.9305 + 73LEU CA 4595 5.291 5.845 7.032 0.4576 -0.4944 0.0394 + 73LEU HA 4596 5.258 5.927 6.970 -0.4202 0.8507 2.1748 + 73LEU CB 4597 5.446 5.872 7.060 -0.0491 -0.5116 -0.3084 + 73LEU HB1 4598 5.495 5.795 7.123 -0.0235 -1.7284 -1.7437 + 73LEU HB2 4599 5.438 5.966 7.119 -2.5482 -0.4878 -0.5807 + 73LEU CG 4600 5.539 5.892 6.943 -0.4519 0.3081 0.3349 + 73LEU HG 4601 5.546 5.796 6.888 1.0260 0.6133 -0.0471 + 73LEU CD1 4602 5.477 5.987 6.835 -0.1803 0.2597 -0.3527 + 73LEU HD11 4603 5.505 6.087 6.875 -1.0169 0.1464 0.5391 + 73LEU HD12 4604 5.371 5.974 6.805 -0.5307 -0.7740 1.1968 + 73LEU HD13 4605 5.540 5.975 6.744 -1.4405 -1.4067 -1.0480 + 73LEU CD2 4606 5.681 5.938 6.983 0.2426 0.4897 -0.1454 + 73LEU HD21 4607 5.734 5.967 6.890 -0.1885 0.1609 -0.5030 + 73LEU HD22 4608 5.735 5.863 7.045 -0.4301 -0.5060 -0.7324 + 73LEU HD23 4609 5.675 6.030 7.045 -0.3232 -0.1907 0.8381 + 73LEU C 4610 5.274 5.727 6.949 -0.2625 0.0382 -0.5364 + 73LEU O 4611 5.266 5.732 6.826 0.1610 -0.1190 0.4312 + 74GLY N 4612 5.269 5.609 7.018 -0.3466 0.7894 -0.3260 + 74GLY HN 4613 5.284 5.605 7.117 0.7088 -2.5012 -0.4902 + 74GLY CA 4614 5.246 5.481 6.949 0.0975 0.1705 -0.2925 + 74GLY HA1 4615 5.274 5.401 7.016 2.7333 0.3471 -1.0787 + 74GLY HA2 4616 5.309 5.470 6.863 0.1667 -0.4774 -0.1605 + 74GLY C 4617 5.109 5.461 6.901 0.6344 0.0850 -0.0187 + 74GLY O 4618 5.087 5.408 6.790 -0.3116 -0.1481 0.2652 + 75ILE N 4619 5.010 5.512 6.979 0.1437 -0.1979 -0.3056 + 75ILE HN 4620 5.031 5.559 7.064 1.2017 -2.2086 0.6280 + 75ILE CA 4621 4.873 5.514 6.933 0.0711 -0.6404 0.3044 + 75ILE HA 4622 4.847 5.417 6.894 0.0265 -0.4116 -0.2512 + 75ILE CB 4623 4.778 5.550 7.045 0.5544 -0.4164 0.8051 + 75ILE HB 4624 4.816 5.650 7.074 0.7962 -0.6932 1.4539 + 75ILE CG2 4625 4.630 5.561 6.989 -0.1610 -0.6498 0.0189 + 75ILE HG21 4626 4.601 5.470 6.932 -1.1574 0.0711 -0.6777 + 75ILE HG22 4627 4.624 5.639 6.909 0.2500 0.2165 0.8128 + 75ILE HG23 4628 4.558 5.596 7.066 -0.2498 -0.4567 -0.1478 + 75ILE CG1 4629 4.792 5.453 7.166 -1.0349 -0.0061 0.1766 + 75ILE HG11 4630 4.895 5.467 7.204 -0.3766 -2.6124 -0.4363 + 75ILE HG12 4631 4.766 5.354 7.124 0.8033 -0.1462 -0.7213 + 75ILE CD 4632 4.703 5.485 7.284 -0.4168 -0.1771 -0.5566 + 75ILE HD1 4633 4.594 5.483 7.261 -0.9124 2.1923 1.1552 + 75ILE HD2 4634 4.727 5.585 7.326 -1.6037 0.0379 -0.3669 + 75ILE HD3 4635 4.724 5.406 7.359 2.4292 1.6438 0.7467 + 75ILE C 4636 4.854 5.599 6.804 -0.2881 -0.1473 -0.8630 + 75ILE O 4637 4.790 5.554 6.709 0.3461 -0.2407 0.2627 + 76ALA N 4638 4.922 5.720 6.800 0.6446 0.1632 -1.0938 + 76ALA HN 4639 4.977 5.741 6.881 0.6306 0.7440 -1.2290 + 76ALA CA 4640 4.922 5.816 6.688 0.1086 0.1339 -0.0408 + 76ALA HA 4641 4.816 5.828 6.672 0.2707 0.3410 -1.0109 + 76ALA CB 4642 4.979 5.952 6.731 -0.4680 -0.3811 0.0232 + 76ALA HB1 4643 4.955 6.030 6.655 1.6638 2.3802 1.9855 + 76ALA HB2 4644 5.089 5.945 6.729 -0.4869 -0.6225 -0.4233 + 76ALA HB3 4645 4.939 5.985 6.829 1.4998 -1.7972 1.3528 + 76ALA C 4646 4.987 5.761 6.562 -0.6206 0.1663 0.3581 + 76ALA O 4647 4.938 5.772 6.449 -0.4600 0.5501 0.1174 + 77TRP N 4648 5.109 5.690 6.578 0.2014 -0.3654 -0.1554 + 77TRP HN 4649 5.154 5.691 6.667 -1.8667 0.6604 0.9716 + 77TRP CA 4650 5.171 5.614 6.470 0.2938 -0.8108 -0.3053 + 77TRP HA 4651 5.186 5.678 6.385 0.2033 -1.4213 -0.7925 + 77TRP CB 4652 5.314 5.559 6.518 0.7040 -0.3210 0.1335 + 77TRP HB1 4653 5.333 5.469 6.455 -2.1629 -1.2105 0.3816 + 77TRP HB2 4654 5.303 5.524 6.622 -2.3802 1.6039 0.5856 + 77TRP CG 4655 5.421 5.658 6.509 0.2239 -0.7103 0.2885 + 77TRP CD1 4656 5.499 5.705 6.609 -0.4886 -0.3169 -0.2982 + 77TRP HD1 4657 5.483 5.684 6.714 -0.5442 -0.1720 -0.2768 + 77TRP NE1 4658 5.601 5.778 6.559 0.4987 -0.0170 -0.5113 + 77TRP HE1 4659 5.654 5.830 6.623 -1.3223 -0.7056 1.7082 + 77TRP CE2 4660 5.597 5.779 6.426 0.4350 -0.8858 0.2024 + 77TRP CD2 4661 5.482 5.708 6.388 -0.1012 0.9037 0.1072 + 77TRP CE3 4662 5.456 5.697 6.251 -0.6669 0.3344 -0.1260 + 77TRP HE3 4663 5.377 5.636 6.208 0.4057 -0.2464 -1.3644 + 77TRP CZ3 4664 5.548 5.752 6.156 0.5143 -0.6926 0.1797 + 77TRP HZ3 4665 5.526 5.733 6.052 2.4026 -0.6003 -0.2734 + 77TRP CZ2 4666 5.682 5.842 6.331 -1.3226 -0.1316 -0.0731 + 77TRP HZ2 4667 5.767 5.900 6.365 -0.4660 -1.0768 -0.5409 + 77TRP CH2 4668 5.662 5.821 6.192 0.4276 -0.7982 0.1905 + 77TRP HH2 4669 5.723 5.877 6.123 -2.0354 0.5034 -1.1058 + 77TRP C 4670 5.089 5.491 6.422 -0.2319 0.5606 -0.1944 + 77TRP O 4671 5.086 5.460 6.303 -0.3702 0.4274 0.1266 + 78ALA N 4672 5.016 5.419 6.515 0.3460 -0.0572 -0.5071 + 78ALA HN 4673 5.025 5.448 6.610 1.1222 -2.1022 0.0770 + 78ALA CA 4674 4.924 5.312 6.477 0.5357 -0.1550 0.6157 + 78ALA HA 4675 4.970 5.242 6.409 -1.6385 -0.6224 -0.4607 + 78ALA CB 4676 4.870 5.230 6.596 0.1402 0.4327 0.6652 + 78ALA HB1 4677 4.962 5.210 6.655 0.7798 -0.0326 -0.4684 + 78ALA HB2 4678 4.830 5.131 6.564 -0.3272 1.3500 -1.8039 + 78ALA HB3 4679 4.797 5.285 6.660 -1.5827 0.7577 -1.4583 + 78ALA C 4680 4.799 5.350 6.391 0.0335 -0.1854 -0.0339 + 78ALA O 4681 4.765 5.284 6.289 -0.2629 0.0335 -0.3918 + 79PHE N 4682 4.736 5.462 6.427 -0.0633 0.2596 -0.0789 + 79PHE HN 4683 4.757 5.503 6.515 -1.8068 -0.7066 0.8327 + 79PHE CA 4684 4.641 5.535 6.341 -0.8091 0.3697 0.3937 + 79PHE HA 4685 4.563 5.464 6.321 -0.4051 -0.4013 1.4850 + 79PHE CB 4686 4.595 5.656 6.417 0.7318 0.2346 0.0667 + 79PHE HB1 4687 4.568 5.744 6.356 1.6032 1.9308 2.0225 + 79PHE HB2 4688 4.682 5.691 6.477 0.9538 -0.4054 0.1319 + 79PHE CG 4689 4.478 5.616 6.510 0.4223 0.6276 -0.7373 + 79PHE CD1 4690 4.353 5.600 6.456 0.0272 -0.3443 -0.7373 + 79PHE HD1 4691 4.345 5.615 6.349 2.4069 -0.7958 -1.0414 + 79PHE CE1 4692 4.239 5.569 6.535 -0.1188 0.7053 -0.7969 + 79PHE HE1 4693 4.145 5.545 6.489 0.7314 -0.8881 -1.8273 + 79PHE CZ 4694 4.253 5.556 6.677 0.0865 0.9995 0.1134 + 79PHE HZ 4695 4.175 5.528 6.747 2.2872 1.6569 3.0271 + 79PHE CD2 4696 4.483 5.603 6.654 0.3296 0.5254 0.4509 + 79PHE HD2 4697 4.575 5.633 6.700 1.3647 2.2081 -2.4615 + 79PHE CE2 4698 4.373 5.565 6.731 0.6062 0.6521 -0.1800 + 79PHE HE2 4699 4.393 5.566 6.837 1.7783 -1.5967 -0.3222 + 79PHE C 4700 4.692 5.579 6.201 0.2309 0.2813 0.2791 + 79PHE O 4701 4.636 5.547 6.091 0.1595 -0.0015 -0.6943 + 80GLY N 4702 4.813 5.649 6.192 0.4144 0.6189 0.0145 + 80GLY HN 4703 4.857 5.669 6.279 -1.8705 2.0049 0.9133 + 80GLY CA 4704 4.867 5.686 6.063 0.0930 -0.1392 -0.0732 + 80GLY HA1 4705 4.956 5.745 6.082 0.9523 -1.7981 1.3980 + 80GLY HA2 4706 4.792 5.743 6.011 0.4290 0.6350 0.2895 + 80GLY C 4707 4.930 5.578 5.976 -0.3764 0.0260 0.1244 + 80GLY O 4708 4.922 5.579 5.852 -0.2184 -0.6381 0.0459 + 81GLY N 4709 4.989 5.481 6.046 -0.6010 0.3050 -0.8141 + 81GLY HN 4710 4.985 5.484 6.145 0.7763 -1.3884 -0.6614 + 81GLY CA 4711 5.046 5.365 5.986 -0.6141 0.0833 0.1969 + 81GLY HA1 4712 5.107 5.311 6.056 0.9439 1.0494 -0.3466 + 81GLY HA2 4713 5.111 5.393 5.904 -0.8619 0.1013 0.0062 + 81GLY C 4714 4.952 5.262 5.937 -0.5372 -0.1577 -0.2493 + 81GLY O 4715 4.970 5.202 5.831 0.0200 -0.4030 0.4737 + 82MET N 4716 4.847 5.238 6.007 0.1155 0.3919 -0.2643 + 82MET HN 4717 4.827 5.281 6.094 -0.6036 -0.0533 -0.2053 + 82MET CA 4718 4.741 5.156 5.954 0.7664 -0.3469 -0.6002 + 82MET HA 4719 4.785 5.066 5.913 -1.5726 -1.4469 -0.8653 + 82MET CB 4720 4.636 5.100 6.055 0.0664 -0.2720 0.1422 + 82MET HB1 4721 4.539 5.081 6.005 -1.0502 1.3673 1.5752 + 82MET HB2 4722 4.602 5.180 6.124 1.5896 0.1077 0.4772 + 82MET CG 4723 4.683 4.982 6.131 0.3298 -0.6309 -0.8568 + 82MET HG1 4724 4.589 4.948 6.180 0.0995 3.8558 2.4561 + 82MET HG2 4725 4.745 5.019 6.215 -0.2871 2.0129 -1.4743 + 82MET SD 4726 4.760 4.847 6.039 -0.6398 -0.2443 -0.8026 + 82MET CE 4727 4.632 4.824 5.920 -0.2307 -0.2249 0.0964 + 82MET HE1 4728 4.529 4.852 5.952 -0.2334 0.8730 -0.8157 + 82MET HE2 4729 4.630 4.717 5.891 0.7732 -0.1759 -0.1938 + 82MET HE3 4730 4.652 4.880 5.826 -2.4028 -1.5175 -1.2172 + 82MET C 4731 4.673 5.222 5.834 -0.0139 0.6689 -0.4692 + 82MET O 4732 4.655 5.152 5.730 0.1079 -0.1996 -0.2547 + 83ILE N 4733 4.652 5.356 5.838 0.9165 0.4895 -0.0491 + 83ILE HN 4734 4.686 5.409 5.915 -0.1020 1.7428 -0.4342 + 83ILE CA 4735 4.609 5.425 5.715 0.1293 -0.1263 0.4429 + 83ILE HA 4736 4.523 5.369 5.683 -0.5589 0.6140 0.9568 + 83ILE CB 4737 4.562 5.566 5.747 -0.1491 0.2021 0.0426 + 83ILE HB 4738 4.635 5.612 5.818 -0.8766 1.0580 0.2598 + 83ILE CG2 4739 4.529 5.653 5.625 -0.8075 -0.5136 -0.4257 + 83ILE HG21 4740 4.480 5.748 5.655 2.0325 0.6235 1.0978 + 83ILE HG22 4741 4.450 5.601 5.567 -1.7351 -0.1685 0.5011 + 83ILE HG23 4742 4.615 5.676 5.558 0.3461 0.0912 1.2008 + 83ILE CG1 4743 4.439 5.566 5.849 0.3303 0.4378 -0.3976 + 83ILE HG11 4744 4.418 5.670 5.881 0.0710 1.1103 -2.5799 + 83ILE HG12 4745 4.473 5.503 5.934 1.5595 2.2096 0.5005 + 83ILE CD 4746 4.301 5.512 5.801 -0.9286 0.5663 -0.0690 + 83ILE HD1 4747 4.310 5.407 5.766 -1.1908 -0.2719 2.2123 + 83ILE HD2 4748 4.272 5.574 5.714 3.3966 0.5357 -1.7874 + 83ILE HD3 4749 4.222 5.513 5.880 -1.1236 -1.7784 -0.1493 + 83ILE C 4750 4.699 5.426 5.593 0.2737 -0.6849 0.7210 + 83ILE O 4751 4.662 5.404 5.479 0.2027 -0.3628 0.1807 + 84PHE N 4752 4.835 5.452 5.607 0.1372 -0.1778 -0.0592 + 84PHE HN 4753 4.873 5.484 5.694 -2.0220 -0.0641 0.9175 + 84PHE CA 4754 4.933 5.431 5.501 0.0438 -0.4768 -0.4447 + 84PHE HA 4755 4.923 5.502 5.420 1.4867 0.7323 0.3669 + 84PHE CB 4756 5.077 5.457 5.562 0.3746 0.2537 -0.1952 + 84PHE HB1 4757 5.076 5.396 5.655 -0.6805 -1.4794 -1.2818 + 84PHE HB2 4758 5.102 5.563 5.586 -0.5481 0.0764 1.8062 + 84PHE CG 4759 5.191 5.403 5.476 -0.0206 -0.2188 -0.3605 + 84PHE CD1 4760 5.203 5.453 5.346 0.0973 0.2981 -0.6481 + 84PHE HD1 4761 5.126 5.515 5.304 0.9127 1.9575 0.1978 + 84PHE CE1 4762 5.315 5.427 5.266 -0.5670 0.4503 0.5721 + 84PHE HE1 4763 5.318 5.465 5.165 -0.0029 -0.0235 0.4091 + 84PHE CZ 4764 5.419 5.348 5.313 0.2197 0.4137 -0.2625 + 84PHE HZ 4765 5.495 5.316 5.244 -1.6538 -1.8503 -1.4409 + 84PHE CD2 4766 5.309 5.342 5.524 -0.8458 0.5605 0.1644 + 84PHE HD2 4767 5.308 5.309 5.627 2.8908 1.0564 0.4965 + 84PHE CE2 4768 5.416 5.296 5.446 0.2559 0.8294 0.3564 + 84PHE HE2 4769 5.502 5.249 5.493 3.2457 3.3698 -2.0628 + 84PHE C 4770 4.929 5.287 5.434 0.2861 -0.6423 0.0512 + 84PHE O 4771 4.906 5.282 5.313 -0.2150 0.4204 0.1124 + 85ILE N 4772 4.941 5.178 5.519 -0.0183 0.0231 -0.3091 + 85ILE HN 4773 4.964 5.191 5.616 -1.0797 -0.9704 0.0957 + 85ILE CA 4774 4.938 5.047 5.462 -0.4424 -0.1993 -0.0544 + 85ILE HA 4775 5.013 5.038 5.385 0.2769 -0.3420 0.6469 + 85ILE CB 4776 4.962 4.936 5.574 0.6171 0.7643 -0.0859 + 85ILE HB 4777 4.876 4.937 5.644 0.0460 -2.6288 -0.5643 + 85ILE CG2 4778 4.974 4.798 5.504 0.3630 0.4551 -0.3285 + 85ILE HG21 4779 5.058 4.798 5.431 0.4480 -0.7764 -0.2460 + 85ILE HG22 4780 4.876 4.774 5.458 -0.5001 1.2222 1.0266 + 85ILE HG23 4781 5.001 4.731 5.588 3.3115 1.8302 -0.0435 + 85ILE CG1 4782 5.090 4.973 5.653 0.3422 0.6382 -0.2042 + 85ILE HG11 4783 5.106 4.889 5.724 -0.7415 -0.2908 -1.0117 + 85ILE HG12 4784 5.073 5.063 5.715 0.8387 2.0903 -2.0751 + 85ILE CD 4785 5.207 4.999 5.569 -0.0241 -0.3400 -0.2097 + 85ILE HD1 4786 5.298 5.030 5.624 0.7581 -1.3292 -0.9110 + 85ILE HD2 4787 5.182 5.086 5.503 0.8763 -0.0851 -0.2209 + 85ILE HD3 4788 5.229 4.910 5.507 -1.1652 -0.0224 -1.1155 + 85ILE C 4789 4.814 5.013 5.387 -0.1551 0.2944 0.4202 + 85ILE O 4790 4.816 4.962 5.273 0.3140 -0.6724 0.2535 + 86LEU N 4791 4.700 5.043 5.446 0.0436 0.3654 -0.5584 + 86LEU HN 4792 4.712 5.079 5.538 0.0060 1.2403 -0.8900 + 86LEU CA 4793 4.566 5.014 5.388 0.0319 0.1706 0.0839 + 86LEU HA 4794 4.580 4.913 5.354 -4.4050 0.1984 -2.5195 + 86LEU CB 4795 4.455 5.021 5.489 -0.3201 0.2994 -0.1119 + 86LEU HB1 4796 4.353 5.020 5.445 -0.2337 0.2073 -0.3141 + 86LEU HB2 4797 4.467 5.113 5.551 0.6964 -1.2064 2.0645 + 86LEU CG 4798 4.458 4.898 5.592 0.3790 -0.6266 -0.3541 + 86LEU HG 4799 4.566 4.906 5.615 -0.1278 2.2041 1.6311 + 86LEU CD1 4800 4.382 4.934 5.716 0.9943 0.5483 -0.0836 + 86LEU HD11 4801 4.433 5.011 5.776 -0.1417 0.1634 1.4299 + 86LEU HD12 4802 4.373 4.851 5.790 0.3346 2.3903 1.9885 + 86LEU HD13 4803 4.281 4.975 5.696 0.8239 0.3669 0.3978 + 86LEU CD2 4804 4.433 4.762 5.524 0.0149 -0.9381 -0.3482 + 86LEU HD21 4805 4.458 4.677 5.592 0.9621 -2.2678 -2.2707 + 86LEU HD22 4806 4.498 4.753 5.435 0.2048 0.2076 -0.3354 + 86LEU HD23 4807 4.327 4.759 5.490 0.5270 0.5912 -2.2768 + 86LEU C 4808 4.540 5.083 5.260 -0.8081 0.1737 -0.4389 + 86LEU O 4809 4.506 5.025 5.158 -0.1589 0.4677 -0.2451 + 87VAL N 4810 4.570 5.219 5.253 -0.6764 0.2672 -0.1915 + 87VAL HN 4811 4.604 5.271 5.332 2.6488 -1.7457 -0.0950 + 87VAL CA 4812 4.536 5.297 5.136 -0.9250 -0.3130 -0.3628 + 87VAL HA 4813 4.437 5.265 5.110 -0.3477 -1.7430 -0.8759 + 87VAL CB 4814 4.536 5.447 5.161 -0.1003 -0.3796 0.0504 + 87VAL HB 4815 4.635 5.476 5.202 0.3995 -1.0644 -0.6282 + 87VAL CG1 4816 4.508 5.521 5.028 -0.3780 0.0619 -0.6488 + 87VAL HG11 4817 4.412 5.489 4.982 -0.2527 -1.9516 0.3772 + 87VAL HG12 4818 4.591 5.502 4.957 1.7356 0.3508 1.6429 + 87VAL HG13 4819 4.494 5.630 5.048 -2.4757 0.0432 -1.6667 + 87VAL CG2 4820 4.422 5.477 5.263 -0.5925 0.9880 -0.8244 + 87VAL HG21 4821 4.436 5.417 5.356 -1.7934 -1.2380 -2.0032 + 87VAL HG22 4822 4.332 5.425 5.224 -0.7964 -1.4105 2.4092 + 87VAL HG23 4823 4.408 5.586 5.279 -0.4890 1.0838 -1.3715 + 87VAL C 4824 4.619 5.250 5.018 0.5600 -0.0864 0.5687 + 87VAL O 4825 4.558 5.211 4.910 -0.3669 -0.7700 -0.5602 + 88TYR N 4826 4.754 5.218 5.033 0.2310 -0.4503 -0.7049 + 88TYR HN 4827 4.787 5.230 5.126 -0.0058 1.8237 -0.8431 + 88TYR CA 4828 4.835 5.152 4.933 -0.4582 0.0533 0.9321 + 88TYR HA 4829 4.855 5.217 4.849 -0.0622 -0.1258 0.8871 + 88TYR CB 4830 4.977 5.133 5.001 0.6234 -0.0951 0.6126 + 88TYR HB1 4831 4.968 5.079 5.098 -2.9717 -0.6516 0.1081 + 88TYR HB2 4832 5.019 5.232 5.028 0.9457 0.5674 -2.0640 + 88TYR CG 4833 5.078 5.063 4.922 -0.3473 -0.7227 0.1187 + 88TYR CD1 4834 5.180 5.143 4.858 0.5241 0.8602 0.6113 + 88TYR HD1 4835 5.165 5.249 4.867 0.4091 0.7202 2.4156 + 88TYR CE1 4836 5.269 5.082 4.766 -0.2966 -0.4881 -0.1510 + 88TYR HE1 4837 5.340 5.137 4.706 1.9660 -3.4333 -0.3482 + 88TYR CZ 4838 5.285 4.943 4.768 -0.3780 -0.5916 0.9899 + 88TYR OH 4839 5.387 4.891 4.685 -0.0820 -0.1557 -0.5370 + 88TYR HH 4840 5.438 4.966 4.654 -1.3278 0.3665 -1.3663 + 88TYR CD2 4841 5.090 4.923 4.915 -0.8439 0.3690 0.4960 + 88TYR HD2 4842 5.013 4.862 4.960 -2.7812 0.2428 -2.7026 + 88TYR CE2 4843 5.200 4.863 4.850 0.8551 -0.3937 0.4156 + 88TYR HE2 4844 5.216 4.756 4.848 -1.3190 -0.7792 -2.0229 + 88TYR C 4845 4.780 5.022 4.880 -0.2645 -0.1544 -0.2866 + 88TYR O 4846 4.805 4.998 4.761 0.1877 0.1705 0.0170 + 89CYS N 4847 4.717 4.937 4.963 -0.2019 0.0388 -0.2122 + 89CYS HN 4848 4.714 4.960 5.060 -1.3247 -1.2120 0.0697 + 89CYS CA 4849 4.647 4.823 4.910 0.6475 -0.3487 -0.7262 + 89CYS HA 4850 4.720 4.772 4.849 0.8384 -0.9581 -0.0150 + 89CYS CB 4851 4.613 4.724 5.022 0.4093 0.1333 -0.0088 + 89CYS HB1 4852 4.581 4.630 4.972 0.2412 -0.9711 2.0629 + 89CYS HB2 4853 4.540 4.757 5.098 3.2985 1.3483 2.4561 + 89CYS SG 4854 4.766 4.673 5.125 0.2852 -0.4444 0.0708 + 89CYS HG1 4855 4.788 4.794 5.174 2.1536 -1.2012 1.2237 + 89CYS C 4856 4.517 4.863 4.832 0.1373 0.0838 0.5981 + 89CYS O 4857 4.486 4.822 4.714 0.1598 0.6229 0.4267 + 90THR N 4858 4.436 4.943 4.896 0.0017 -0.0792 0.2873 + 90THR HN 4859 4.464 4.985 4.982 -4.3840 1.2422 1.2952 + 90THR CA 4860 4.293 4.957 4.854 -0.5935 0.3109 0.3679 + 90THR HA 4861 4.264 4.864 4.807 1.6505 -0.0166 -0.4904 + 90THR CB 4862 4.196 4.977 4.970 1.6252 -0.0384 0.2666 + 90THR HB 4863 4.101 5.014 4.925 1.7800 -1.0111 -0.9019 + 90THR OG1 4864 4.235 5.071 5.071 -0.1185 -0.3433 -0.0126 + 90THR HG1 4865 4.312 5.026 5.109 -1.5964 -0.8448 2.6841 + 90THR CG2 4866 4.162 4.847 5.040 0.5231 -0.0511 -0.0957 + 90THR HG21 4867 4.111 4.783 4.966 0.7217 1.7064 -1.8145 + 90THR HG22 4868 4.092 4.867 5.124 -0.3260 1.9548 -1.2116 + 90THR HG23 4869 4.258 4.801 5.072 -0.2607 0.2341 3.0695 + 90THR C 4870 4.270 5.064 4.739 -0.2152 -0.4516 0.6239 + 90THR O 4871 4.166 5.066 4.668 -0.0437 -0.4496 -0.6934 + 91ALA N 4872 4.368 5.153 4.714 -0.2068 0.2773 0.3152 + 91ALA HN 4873 4.448 5.159 4.773 -1.1878 -2.7772 2.2072 + 91ALA CA 4874 4.357 5.261 4.616 0.5589 -0.4440 -0.3218 + 91ALA HA 4875 4.270 5.311 4.656 1.1868 0.1435 0.3320 + 91ALA CB 4876 4.482 5.353 4.614 0.0174 -0.6867 0.9013 + 91ALA HB1 4877 4.483 5.426 4.698 1.5725 -0.6631 0.9031 + 91ALA HB2 4878 4.472 5.421 4.527 1.7877 -2.7926 -1.0989 + 91ALA HB3 4879 4.579 5.299 4.604 0.3871 -0.1019 1.2801 + 91ALA C 4880 4.326 5.220 4.468 0.3553 -0.0435 -0.4722 + 91ALA O 4881 4.251 5.292 4.403 -0.4362 0.4824 -0.0093 + 92GLY N 4882 4.380 5.110 4.427 0.0039 0.2054 0.2903 + 92GLY HN 4883 4.445 5.071 4.491 -0.0883 0.6035 0.6327 + 92GLY CA 4884 4.361 5.060 4.293 0.1284 -0.2150 0.4229 + 92GLY HA1 4885 4.441 4.989 4.281 0.7118 0.5999 -0.7473 + 92GLY HA2 4886 4.370 5.137 4.218 -0.6601 -1.1275 -0.6458 + 92GLY C 4887 4.221 4.987 4.281 -0.0461 -0.7247 0.0155 + 92GLY O 4888 4.167 4.965 4.171 -0.1561 -0.3747 -0.0512 + 93ILE N 4889 4.162 4.950 4.391 -0.2547 -0.0346 -0.2111 + 93ILE HN 4890 4.191 5.005 4.469 -1.6835 0.8572 -0.2788 + 93ILE CA 4891 4.038 4.876 4.402 -0.8782 -0.4167 0.0336 + 93ILE HA 4892 4.020 4.839 4.301 0.4145 0.4604 -0.5441 + 93ILE CB 4893 4.045 4.765 4.499 -0.3997 -0.1429 0.4312 + 93ILE HB 4894 4.040 4.809 4.601 0.8181 1.1186 -0.0141 + 93ILE CG2 4895 3.938 4.660 4.477 -0.6849 -0.5850 0.9725 + 93ILE HG21 4896 3.943 4.632 4.370 -0.6675 -0.5126 0.9550 + 93ILE HG22 4897 3.833 4.694 4.493 -1.1458 -1.2082 -0.5131 + 93ILE HG23 4898 3.965 4.574 4.543 1.1600 -0.0145 1.0181 + 93ILE CG1 4899 4.177 4.692 4.502 -0.0953 0.0269 0.1082 + 93ILE HG11 4900 4.170 4.619 4.586 -1.3589 0.3099 0.2634 + 93ILE HG12 4901 4.255 4.767 4.529 -1.0405 -0.0773 3.7761 + 93ILE CD 4902 4.224 4.610 4.378 -0.3387 -0.3090 0.4265 + 93ILE HD1 4903 4.328 4.570 4.377 -0.7836 -1.4917 -0.0433 + 93ILE HD2 4904 4.221 4.674 4.286 1.3391 0.0100 0.5552 + 93ILE HD3 4905 4.154 4.526 4.360 0.1673 0.0170 -4.5431 + 93ILE C 4906 3.918 4.965 4.438 -0.8904 -0.0257 0.0900 + 93ILE O 4907 3.833 5.001 4.353 0.0100 -0.2879 -0.5507 + 94SER N 4908 3.898 5.001 4.569 -0.2308 0.3214 0.2947 + 94SER HN 4909 3.961 4.980 4.643 -0.2786 0.7053 0.4473 + 94SER CA 4910 3.789 5.084 4.614 0.1450 0.2166 -0.1886 + 94SER HA 4911 3.698 5.067 4.558 1.5655 -1.8426 -2.0240 + 94SER CB 4912 3.760 5.055 4.760 -0.2564 -0.8126 0.1140 + 94SER HB1 4913 3.708 4.958 4.776 1.1024 -1.4320 0.9346 + 94SER HB2 4914 3.692 5.136 4.793 0.6508 0.2477 -0.5570 + 94SER OG 4915 3.883 5.065 4.840 -0.1850 0.6693 0.5243 + 94SER HG1 4916 3.855 5.100 4.924 0.7907 1.4688 0.5452 + 94SER C 4917 3.814 5.234 4.600 -0.1347 -1.4162 0.3581 + 94SER O 4918 3.721 5.311 4.596 0.0187 0.0378 0.1553 + 95GLY N 4919 3.946 5.278 4.616 0.4728 0.3389 0.3133 + 95GLY HN 4920 4.023 5.214 4.619 1.1098 1.1324 1.6427 + 95GLY CA 4921 3.984 5.416 4.619 -0.0239 -0.1401 -1.1137 + 95GLY HA1 4922 3.902 5.471 4.575 0.4706 0.1655 -1.6618 + 95GLY HA2 4923 4.073 5.430 4.561 1.0196 0.7729 0.6292 + 95GLY C 4924 4.031 5.444 4.764 -0.0083 -0.2090 0.0860 + 95GLY O 4925 4.068 5.557 4.793 0.1589 -0.3268 -0.1488 + 96GLY N 4926 4.016 5.344 4.851 0.0833 0.1756 0.4122 + 96GLY HN 4927 3.964 5.264 4.822 0.3809 0.3406 -0.6177 + 96GLY CA 4928 4.078 5.329 4.982 -0.6691 -0.0387 0.0771 + 96GLY HA1 4929 4.184 5.344 4.974 -0.8213 1.0039 -0.0567 + 96GLY HA2 4930 4.046 5.243 5.040 0.9546 -0.6875 0.0650 + 96GLY C 4931 4.037 5.442 5.071 -0.4979 1.1159 0.2879 + 96GLY O 4932 4.126 5.514 5.118 -0.0832 -0.2960 -0.2610 + 97HSD N 4933 3.907 5.464 5.086 -0.1020 -0.7338 -0.2540 + 97HSD HN 4934 3.842 5.395 5.055 -0.2776 -0.0363 -1.5367 + 97HSD CA 4935 3.863 5.580 5.159 0.3175 0.0100 -0.2749 + 97HSD HA 4936 3.933 5.659 5.137 2.0756 -1.5112 -0.3946 + 97HSD CB 4937 3.718 5.620 5.114 -0.0864 -0.3701 -0.2226 + 97HSD HB1 4938 3.689 5.708 5.176 0.5767 -2.9007 4.0517 + 97HSD HB2 4939 3.638 5.546 5.133 -1.5297 0.8416 -1.3644 + 97HSD ND1 4940 3.800 5.651 4.874 0.0578 0.2241 1.1865 + 97HSD HD1 4941 3.895 5.628 4.893 0.3965 0.0762 -0.5516 + 97HSD CG 4942 3.705 5.661 4.974 -0.0937 0.7219 -0.8117 + 97HSD CE1 4943 3.751 5.712 4.760 -0.5796 -0.2536 0.6257 + 97HSD HE1 4944 3.791 5.712 4.659 0.4186 -4.6159 0.8625 + 97HSD NE2 4945 3.632 5.765 4.783 -0.4113 0.6667 0.1417 + 97HSD CD2 4946 3.603 5.730 4.915 0.0928 0.2689 0.3292 + 97HSD HD2 4947 3.514 5.777 4.955 -0.4489 0.0449 -0.5959 + 97HSD C 4948 3.862 5.584 5.312 -0.1820 0.5084 -0.1067 + 97HSD O 4949 3.883 5.689 5.373 -0.0103 -0.2295 -0.0622 + 98ILE N 4950 3.834 5.463 5.369 -0.1547 0.3070 0.2255 + 98ILE HN 4951 3.799 5.392 5.309 1.3622 -0.0470 -0.3046 + 98ILE CA 4952 3.833 5.428 5.509 0.1165 0.5093 -0.6649 + 98ILE HA 4953 3.810 5.322 5.518 1.5635 0.1564 -0.7844 + 98ILE CB 4954 3.976 5.423 5.560 -0.0982 0.0097 -0.3969 + 98ILE HB 4955 4.007 5.529 5.574 1.2863 -0.4708 0.2941 + 98ILE CG2 4956 3.986 5.346 5.698 0.5236 -0.1788 -0.4529 + 98ILE HG21 4957 3.919 5.397 5.770 -0.6493 2.4090 -3.1253 + 98ILE HG22 4958 4.091 5.346 5.736 -0.6092 0.1544 3.0378 + 98ILE HG23 4959 3.938 5.247 5.689 1.1402 -0.6502 1.1207 + 98ILE CG1 4960 4.083 5.366 5.461 0.4166 0.0127 0.1465 + 98ILE HG11 4961 4.178 5.368 5.519 1.1123 3.0979 -0.9023 + 98ILE HG12 4962 4.090 5.452 5.392 -1.4372 -0.9256 -1.2883 + 98ILE CD 4963 4.060 5.231 5.394 0.0311 0.0746 -0.6991 + 98ILE HD1 4964 4.064 5.146 5.464 -0.3648 0.0621 -0.6903 + 98ILE HD2 4965 4.133 5.200 5.316 0.5945 1.0354 -0.5760 + 98ILE HD3 4966 3.963 5.229 5.340 -1.1383 0.1616 1.2993 + 98ILE C 4967 3.732 5.509 5.604 0.2388 0.3849 -0.5378 + 98ILE O 4968 3.690 5.461 5.708 0.2195 -0.2609 -0.6941 + 99ASN N 4969 3.694 5.629 5.563 -0.3953 0.1090 0.0844 + 99ASN HN 4970 3.720 5.656 5.471 -0.6852 1.8945 0.4819 + 99ASN CA 4971 3.651 5.731 5.648 -0.3301 -0.3701 0.2933 + 99ASN HA 4972 3.628 5.682 5.741 0.1450 -1.8313 -0.3325 + 99ASN CB 4973 3.769 5.828 5.681 0.5813 -0.3849 0.6080 + 99ASN HB1 4974 3.805 5.868 5.584 0.6862 -2.2368 -0.1448 + 99ASN HB2 4975 3.857 5.774 5.723 0.0062 -1.8166 0.0469 + 99ASN CG 4976 3.727 5.938 5.780 0.2152 -0.4423 0.9428 + 99ASN OD1 4977 3.612 5.970 5.810 0.6409 0.0919 -0.3179 + 99ASN ND2 4978 3.839 5.999 5.848 1.2672 0.2303 -0.1446 + 99ASN HD21 4979 3.827 6.072 5.916 2.3294 1.7091 -1.4704 + 99ASN HD22 4980 3.930 5.959 5.837 1.0206 -0.7704 1.2164 + 99ASN C 4981 3.522 5.794 5.597 -0.5806 0.0758 0.4004 + 99ASN O 4982 3.527 5.840 5.485 -0.3110 -0.7969 0.5096 + 100PRO N 4983 3.404 5.798 5.672 -0.7592 -1.0548 0.6799 + 100PRO CD 4984 3.374 5.702 5.777 -0.0772 -0.2818 0.0954 + 100PRO HD1 4985 3.423 5.731 5.873 1.1522 1.3168 -0.9606 + 100PRO HD2 4986 3.412 5.599 5.758 2.1213 0.5003 -0.0401 + 100PRO CA 4987 3.286 5.861 5.620 -0.0183 0.7899 -0.7570 + 100PRO HA 4988 3.268 5.802 5.531 -0.1176 -1.0155 0.4221 + 100PRO CB 4989 3.185 5.834 5.728 -0.6587 -0.2125 -0.2540 + 100PRO HB1 4990 3.077 5.825 5.704 -0.5021 -2.1590 -0.3854 + 100PRO HB2 4991 3.205 5.901 5.814 1.2422 -1.8103 0.6140 + 100PRO CG 4992 3.215 5.694 5.778 -0.1180 -0.1754 0.4413 + 100PRO HG1 4993 3.180 5.669 5.880 0.7206 -2.9271 0.1391 + 100PRO HG2 4994 3.171 5.622 5.707 -0.0622 0.8143 -0.6352 + 100PRO C 4995 3.302 6.008 5.597 -0.4768 0.0011 0.3717 + 100PRO O 4996 3.236 6.050 5.501 -0.4797 -0.1017 -0.2060 + 101ALA N 4997 3.387 6.084 5.670 -0.2212 -0.0356 -0.4541 + 101ALA HN 4998 3.444 6.042 5.740 -0.0259 -1.3718 -1.3816 + 101ALA CA 4999 3.406 6.227 5.638 1.0068 -0.1549 -0.7187 + 101ALA HA 5000 3.308 6.271 5.629 1.7805 1.2516 -3.3457 + 101ALA CB 5001 3.490 6.300 5.741 -0.0552 0.2279 0.5206 + 101ALA HB1 5002 3.443 6.280 5.840 0.2249 -2.6395 0.1453 + 101ALA HB2 5003 3.502 6.407 5.715 -1.5255 -0.3904 -3.1754 + 101ALA HB3 5004 3.593 6.260 5.754 -1.0361 -1.9013 2.4283 + 101ALA C 5005 3.470 6.241 5.496 0.4499 0.5270 0.5369 + 101ALA O 5006 3.431 6.328 5.415 -0.1053 0.2211 0.1958 + 102VAL N 5007 3.568 6.156 5.466 -0.4668 0.2000 0.3413 + 102VAL HN 5008 3.598 6.090 5.534 0.3714 0.1567 -0.0509 + 102VAL CA 5009 3.629 6.144 5.329 0.6182 1.2481 -0.6557 + 102VAL HA 5010 3.661 6.244 5.302 1.1639 0.4562 -3.1439 + 102VAL CB 5011 3.747 6.053 5.337 0.4234 -0.5121 -0.1721 + 102VAL HB 5012 3.704 5.957 5.372 -1.5645 0.0295 -1.0021 + 102VAL CG1 5013 3.809 6.034 5.199 0.3116 0.4359 0.6620 + 102VAL HG11 5014 3.760 5.957 5.135 -2.2094 1.9233 0.6563 + 102VAL HG12 5015 3.911 5.994 5.215 0.5258 0.3617 -0.7716 + 102VAL HG13 5016 3.821 6.131 5.146 0.0735 -0.6249 -1.4462 + 102VAL CG2 5017 3.856 6.117 5.426 0.3541 0.3601 0.5447 + 102VAL HG21 5018 3.827 6.123 5.533 1.5131 -0.3449 0.9076 + 102VAL HG22 5019 3.882 6.221 5.396 0.2544 0.4929 0.9050 + 102VAL HG23 5020 3.943 6.049 5.419 1.2277 1.4325 0.6551 + 102VAL C 5021 3.528 6.099 5.224 -0.1145 -0.1871 -0.2373 + 102VAL O 5022 3.516 6.159 5.118 -0.0246 0.2892 -0.2060 + 103THR N 5023 3.449 5.995 5.256 0.5767 -0.3992 -0.0352 + 103THR HN 5024 3.462 5.946 5.341 -0.3158 -1.3499 -0.4212 + 103THR CA 5025 3.336 5.960 5.172 -0.0038 -0.0179 -0.6496 + 103THR HA 5026 3.372 5.924 5.077 -1.2458 -1.6381 -0.5275 + 103THR CB 5027 3.264 5.835 5.227 0.2731 -0.1182 0.1230 + 103THR HB 5028 3.207 5.861 5.320 -2.0383 0.7515 -1.4393 + 103THR OG1 5029 3.358 5.733 5.242 -0.3149 0.1725 -0.0092 + 103THR HG1 5030 3.362 5.697 5.331 2.3011 -0.1334 -0.1711 + 103THR CG2 5031 3.166 5.779 5.127 0.6366 0.5319 0.1318 + 103THR HG21 5032 3.078 5.847 5.121 -0.7414 -1.2031 -0.0405 + 103THR HG22 5033 3.120 5.688 5.171 -0.5129 1.4400 0.9015 + 103THR HG23 5034 3.208 5.754 5.027 2.1136 -0.2645 0.9268 + 103THR C 5035 3.228 6.073 5.154 -0.2352 -0.0431 0.1033 + 103THR O 5036 3.175 6.090 5.043 -0.6031 -0.1242 0.4460 + 104PHE N 5037 3.193 6.151 5.262 0.0405 0.6474 0.2247 + 104PHE HN 5038 3.238 6.137 5.350 1.9773 4.0321 -0.0641 + 104PHE CA 5039 3.114 6.269 5.249 -0.5831 0.7638 0.0628 + 104PHE HA 5040 3.026 6.244 5.191 0.5381 0.7317 -1.6954 + 104PHE CB 5041 3.071 6.327 5.388 0.3057 0.0186 -0.1109 + 104PHE HB1 5042 3.160 6.357 5.447 -0.7350 0.9514 1.0149 + 104PHE HB2 5043 3.037 6.246 5.456 -1.6224 -0.2258 -1.2851 + 104PHE CG 5044 2.975 6.434 5.392 0.3601 0.7120 0.6280 + 104PHE CD1 5045 2.832 6.420 5.368 -1.0552 -0.0345 -0.1293 + 104PHE HD1 5046 2.801 6.319 5.344 -0.6956 -0.4260 0.9633 + 104PHE CE1 5047 2.743 6.522 5.393 -0.2121 -0.6415 -0.6735 + 104PHE HE1 5048 2.640 6.507 5.365 -0.2817 0.8268 -1.2933 + 104PHE CZ 5049 2.793 6.650 5.423 0.1814 0.3209 0.2485 + 104PHE HZ 5050 2.724 6.732 5.419 1.3329 1.2958 -0.2657 + 104PHE CD2 5051 3.019 6.562 5.430 1.0906 -0.4449 0.6809 + 104PHE HD2 5052 3.124 6.578 5.452 1.3064 0.8328 -1.1160 + 104PHE CE2 5053 2.929 6.674 5.442 0.2737 0.6786 -0.9279 + 104PHE HE2 5054 2.951 6.774 5.475 -1.0725 0.5678 0.4408 + 104PHE C 5055 3.177 6.383 5.170 0.6038 0.4946 -0.2979 + 104PHE O 5056 3.119 6.444 5.085 0.3945 -0.4814 0.3057 + 105GLY N 5057 3.304 6.396 5.189 -0.3798 0.0850 0.0884 + 105GLY HN 5058 3.350 6.349 5.264 0.7297 -1.0479 -1.2617 + 105GLY CA 5059 3.383 6.499 5.128 0.1479 0.0345 0.3356 + 105GLY HA1 5060 3.478 6.474 5.172 0.7018 3.6414 1.5537 + 105GLY HA2 5061 3.345 6.598 5.148 -0.7946 0.3256 -2.4175 + 105GLY C 5062 3.394 6.481 4.979 0.2045 0.1981 -0.6663 + 105GLY O 5063 3.381 6.576 4.902 0.5665 0.6414 -0.1592 + 106LEU N 5064 3.405 6.361 4.930 -0.2125 -0.4754 -0.4078 + 106LEU HN 5065 3.414 6.276 4.982 2.1359 -0.2299 -0.3047 + 106LEU CA 5066 3.420 6.331 4.783 -0.0124 0.1621 -0.0487 + 106LEU HA 5067 3.469 6.415 4.736 -0.1248 0.2465 -0.0149 + 106LEU CB 5068 3.501 6.208 4.752 -0.2845 -0.8032 0.3872 + 106LEU HB1 5069 3.506 6.182 4.644 1.7752 -1.4516 0.5930 + 106LEU HB2 5070 3.462 6.116 4.802 1.2062 -1.4076 0.5074 + 106LEU CG 5071 3.652 6.218 4.790 -0.3247 0.9546 0.1183 + 106LEU HG 5072 3.674 6.270 4.885 0.1844 0.9833 -0.0156 + 106LEU CD1 5073 3.699 6.070 4.805 -0.2966 -0.9010 0.0185 + 106LEU HD11 5074 3.674 6.020 4.709 1.1893 -0.0063 -0.8715 + 106LEU HD12 5075 3.639 6.025 4.887 -1.8320 -1.0276 -1.1258 + 106LEU HD13 5076 3.808 6.060 4.823 -0.2912 0.0267 0.5537 + 106LEU CD2 5077 3.729 6.289 4.678 0.0280 0.7834 0.0477 + 106LEU HD21 5078 3.692 6.388 4.643 0.1641 0.0157 -2.4855 + 106LEU HD22 5079 3.732 6.223 4.589 5.2211 -0.8416 1.0578 + 106LEU HD23 5080 3.838 6.299 4.699 0.1046 -0.0163 0.0608 + 106LEU C 5081 3.279 6.320 4.714 -0.2318 0.0844 -0.5631 + 106LEU O 5082 3.268 6.343 4.597 -0.3646 -0.1988 -0.2205 + 107LEU N 5083 3.174 6.302 4.794 -0.5533 0.0176 -0.5887 + 107LEU HN 5084 3.186 6.264 4.885 -4.9650 -2.5259 -0.7817 + 107LEU CA 5085 3.034 6.326 4.747 0.7520 0.4349 -0.9868 + 107LEU HA 5086 3.022 6.279 4.651 0.6844 -1.2563 -0.2064 + 107LEU CB 5087 2.943 6.265 4.859 0.0971 -0.3329 -0.6609 + 107LEU HB1 5088 2.999 6.288 4.952 -0.2936 0.7778 -0.6895 + 107LEU HB2 5089 2.947 6.157 4.833 -0.4428 -0.2643 -1.0488 + 107LEU CG 5090 2.794 6.302 4.860 0.7927 0.4380 -0.1843 + 107LEU HG 5091 2.774 6.411 4.859 -2.1432 -0.0373 0.4345 + 107LEU CD1 5092 2.721 6.250 4.733 0.7984 0.3017 -0.5058 + 107LEU HD11 5093 2.779 6.227 4.641 1.0071 -0.7737 -0.1206 + 107LEU HD12 5094 2.638 6.319 4.705 0.6171 0.6914 0.9149 + 107LEU HD13 5095 2.683 6.150 4.761 0.8900 0.2797 -0.4615 + 107LEU CD2 5096 2.737 6.261 5.000 0.0705 -0.1968 -0.0560 + 107LEU HD21 5097 2.732 6.150 4.999 -0.2681 -0.1960 0.8161 + 107LEU HD22 5098 2.634 6.298 5.023 -0.6299 -2.3950 0.6065 + 107LEU HD23 5099 2.797 6.289 5.088 1.3370 -0.6970 -0.7281 + 107LEU C 5100 3.000 6.472 4.713 -0.5912 0.5366 0.1303 + 107LEU O 5101 2.954 6.498 4.600 -0.3984 0.2922 0.4854 + 108LEU N 5102 3.034 6.573 4.800 -0.3396 -0.3859 -0.9676 + 108LEU HN 5103 3.071 6.543 4.888 0.0134 4.0192 0.6358 + 108LEU CA 5104 3.022 6.716 4.783 -0.2674 0.8096 -0.2518 + 108LEU HA 5105 2.919 6.741 4.759 0.1307 1.6529 -1.1529 + 108LEU CB 5106 3.066 6.788 4.915 -0.2759 -0.6021 0.1435 + 108LEU HB1 5107 3.058 6.897 4.894 1.8918 -0.8001 -2.2273 + 108LEU HB2 5108 3.177 6.782 4.929 -0.1690 -0.1761 -0.4824 + 108LEU CG 5109 2.985 6.769 5.033 0.8630 -0.4757 0.1176 + 108LEU HG 5110 2.987 6.665 5.073 -1.0420 -0.7612 -0.4427 + 108LEU CD1 5111 3.049 6.855 5.138 0.3244 0.5823 -0.4644 + 108LEU HD11 5112 3.157 6.833 5.152 0.0821 -1.0872 -1.0068 + 108LEU HD12 5113 2.998 6.835 5.235 0.2605 -1.1697 -0.8196 + 108LEU HD13 5114 3.043 6.963 5.113 -0.0003 0.3436 -1.4328 + 108LEU CD2 5115 2.834 6.798 5.023 0.5459 -0.0521 0.0622 + 108LEU HD21 5116 2.787 6.737 4.943 1.0723 -1.1811 0.5906 + 108LEU HD22 5117 2.816 6.905 4.996 -1.1604 0.0215 1.3436 + 108LEU HD23 5118 2.784 6.775 5.119 -0.1501 -1.9451 -0.7188 + 108LEU C 5119 3.112 6.762 4.667 -0.5620 0.0240 -0.8135 + 108LEU O 5120 3.074 6.851 4.587 0.1364 0.2374 0.6732 + 109ALA N 5121 3.237 6.701 4.646 -0.4039 -0.1142 -0.2891 + 109ALA HN 5122 3.283 6.640 4.710 0.7401 2.6937 1.7897 + 109ALA CA 5123 3.313 6.728 4.526 0.6573 -0.2497 0.4697 + 109ALA HA 5124 3.338 6.833 4.525 0.5614 -0.2142 -1.2135 + 109ALA CB 5125 3.447 6.652 4.546 0.5137 -0.1974 -0.4142 + 109ALA HB1 5126 3.480 6.616 4.446 -0.7893 0.9368 -1.3043 + 109ALA HB2 5127 3.434 6.559 4.607 -0.5884 -1.7426 -2.8386 + 109ALA HB3 5128 3.521 6.728 4.578 0.6896 -0.2748 -0.6365 + 109ALA C 5129 3.240 6.691 4.396 0.6662 0.0608 -0.6322 + 109ALA O 5130 3.250 6.758 4.296 -0.0446 -0.7491 0.4033 + 110ARG N 5131 3.148 6.588 4.399 -0.6629 0.4674 -0.5769 + 110ARG HN 5132 3.132 6.546 4.488 2.1744 1.0055 0.2697 + 110ARG CA 5133 3.081 6.524 4.288 0.2549 0.6992 -0.3324 + 110ARG HA 5134 2.995 6.479 4.335 0.0508 2.4259 1.0788 + 110ARG CB 5135 3.007 6.605 4.184 -0.4814 0.1756 0.4493 + 110ARG HB1 5136 2.991 6.531 4.103 0.1910 -0.4762 0.8947 + 110ARG HB2 5137 3.082 6.677 4.145 0.8492 -0.6253 1.4310 + 110ARG CG 5138 2.874 6.676 4.225 0.6122 -0.4054 0.2544 + 110ARG HG1 5139 2.805 6.590 4.235 2.1344 -2.0529 -2.1213 + 110ARG HG2 5140 2.845 6.736 4.136 -0.6651 -1.1162 0.1825 + 110ARG CD 5141 2.878 6.768 4.343 -0.2323 0.1592 -1.0425 + 110ARG HD1 5142 2.976 6.819 4.343 -0.7381 1.3382 2.1137 + 110ARG HD2 5143 2.877 6.727 4.446 2.2737 1.4975 -0.4099 + 110ARG NE 5144 2.768 6.875 4.342 -0.1895 -0.3058 0.2952 + 110ARG HE 5145 2.685 6.855 4.291 -0.1233 1.5275 -0.6151 + 110ARG CZ 5146 2.779 6.999 4.405 0.6450 1.1145 0.3581 + 110ARG NH1 5147 2.692 7.091 4.364 0.1503 0.1372 -0.1486 + 110ARG HH11 5148 2.696 7.185 4.398 1.8936 -0.6299 2.0097 + 110ARG HH12 5149 2.616 7.050 4.312 -0.5739 -0.0310 0.9918 + 110ARG NH2 5150 2.879 7.026 4.486 -0.0397 -0.0396 -0.2844 + 110ARG HH21 5151 2.948 6.959 4.515 -0.5870 -0.4354 0.1209 + 110ARG HH22 5152 2.893 7.125 4.496 2.3782 -0.4995 2.1144 + 110ARG C 5153 3.161 6.409 4.233 0.3674 0.3869 0.4620 + 110ARG O 5154 3.139 6.350 4.126 -0.1777 -0.4451 -0.2750 + 111LYS N 5155 3.262 6.366 4.310 -0.3996 -0.0461 -0.2092 + 111LYS HN 5156 3.267 6.404 4.403 -1.8323 -0.7788 0.1923 + 111LYS CA 5157 3.348 6.257 4.275 -0.7433 -0.5207 -0.7693 + 111LYS HA 5158 3.357 6.262 4.167 -0.5581 -1.0224 -0.7770 + 111LYS CB 5159 3.493 6.258 4.337 -1.2784 -0.1968 0.5462 + 111LYS HB1 5160 3.544 6.163 4.313 -0.0212 0.7543 -0.7785 + 111LYS HB2 5161 3.470 6.268 4.445 -2.1532 1.4347 0.2400 + 111LYS CG 5162 3.579 6.384 4.281 0.6319 -0.5123 -0.5995 + 111LYS HG1 5163 3.662 6.398 4.353 1.6074 1.1804 -1.9664 + 111LYS HG2 5164 3.519 6.477 4.282 0.2962 -0.7320 0.2041 + 111LYS CD 5165 3.643 6.368 4.142 -0.4543 -0.3425 -0.0719 + 111LYS HD1 5166 3.557 6.370 4.072 0.0543 -0.6348 -0.7147 + 111LYS HD2 5167 3.688 6.266 4.143 -0.5353 -0.4011 -1.1856 + 111LYS CE 5168 3.750 6.470 4.109 0.4113 -0.1508 -0.0026 + 111LYS HE1 5169 3.837 6.484 4.177 -1.5757 0.3582 2.5904 + 111LYS HE2 5170 3.695 6.567 4.105 -1.5371 -1.1632 1.0989 + 111LYS NZ 5171 3.803 6.450 3.966 0.1565 0.1955 0.4982 + 111LYS HZ1 5172 3.851 6.535 3.930 -0.1238 0.0156 -0.3159 + 111LYS HZ2 5173 3.724 6.422 3.904 0.9892 -0.1663 -0.4161 + 111LYS HZ3 5174 3.873 6.374 3.963 1.6791 1.5734 -0.4374 + 111LYS C 5175 3.289 6.120 4.307 0.5985 0.0993 -0.1616 + 111LYS O 5176 3.315 6.027 4.231 -0.0160 -0.9523 0.3165 + 112VAL N 5177 3.203 6.114 4.404 -0.2551 0.7760 -0.0064 + 112VAL HN 5178 3.170 6.197 4.450 2.1916 1.2677 1.0085 + 112VAL CA 5179 3.138 5.987 4.443 0.3564 0.0695 -0.2802 + 112VAL HA 5180 3.186 5.910 4.385 0.5665 0.7721 -1.0573 + 112VAL CB 5181 3.172 5.961 4.587 0.3372 0.0807 -0.6437 + 112VAL HB 5182 3.143 6.047 4.652 -2.9202 -0.4291 -1.2503 + 112VAL CG1 5183 3.105 5.827 4.633 0.2655 -0.0916 -0.2810 + 112VAL HG11 5184 3.137 5.750 4.560 -0.8366 0.6797 -1.6333 + 112VAL HG12 5185 2.994 5.835 4.626 0.3754 0.8560 -1.1305 + 112VAL HG13 5186 3.124 5.805 4.740 -0.7995 0.0899 -0.0417 + 112VAL CG2 5187 3.324 5.930 4.600 0.2211 0.1458 -0.0015 + 112VAL HG21 5188 3.382 6.023 4.584 0.9997 -0.6742 -2.3988 + 112VAL HG22 5189 3.363 5.857 4.526 -0.1434 0.8383 -0.8956 + 112VAL HG23 5190 3.353 5.901 4.703 -0.4104 -0.5221 0.0037 + 112VAL C 5191 2.985 5.999 4.430 0.1852 -0.3340 -0.0170 + 112VAL O 5192 2.929 6.106 4.454 0.1676 -0.2864 0.2850 + 113SER N 5193 2.911 5.903 4.374 0.0928 -0.3541 0.0868 + 113SER HN 5194 2.958 5.832 4.322 -0.5313 -0.9157 0.2792 + 113SER CA 5195 2.768 5.894 4.391 -0.3629 -0.0392 -0.3463 + 113SER HA 5196 2.724 5.985 4.354 -0.3112 0.8885 1.7473 + 113SER CB 5197 2.700 5.795 4.295 0.1587 -0.4448 0.1451 + 113SER HB1 5198 2.755 5.812 4.200 0.6719 -1.8124 0.1737 + 113SER HB2 5199 2.595 5.832 4.287 1.4162 3.4741 0.0441 + 113SER OG 5200 2.717 5.656 4.330 0.6796 -0.0810 0.6019 + 113SER HG1 5201 2.754 5.617 4.250 -0.5763 -0.8214 0.3511 + 113SER C 5202 2.716 5.881 4.536 -0.2282 0.4352 -0.8395 + 113SER O 5203 2.781 5.822 4.620 0.5249 -0.4751 -0.1530 + 114LEU N 5204 2.593 5.931 4.568 -0.2906 0.4400 0.8182 + 114LEU HN 5205 2.535 5.973 4.499 -0.0445 2.1802 1.6249 + 114LEU CA 5206 2.526 5.905 4.693 -0.3074 0.0632 0.0523 + 114LEU HA 5207 2.597 5.939 4.768 1.3605 -1.2380 -0.8789 + 114LEU CB 5208 2.396 5.987 4.709 0.0067 0.7163 -0.0728 + 114LEU HB1 5209 2.328 5.960 4.625 -0.1498 -3.0862 1.0991 + 114LEU HB2 5210 2.428 6.093 4.700 3.3311 -0.1790 -0.4028 + 114LEU CG 5211 2.329 5.981 4.851 0.3471 0.0898 0.1802 + 114LEU HG 5212 2.315 5.874 4.877 2.5816 -0.0060 1.1825 + 114LEU CD1 5213 2.424 6.036 4.963 0.0656 0.2228 -0.4277 + 114LEU HD11 5214 2.459 6.140 4.946 0.5676 0.1662 0.2133 + 114LEU HD12 5215 2.512 5.968 4.977 0.0217 0.3264 0.3798 + 114LEU HD13 5216 2.378 6.049 5.063 0.8022 1.0720 -0.1891 + 114LEU CD2 5217 2.188 6.055 4.855 0.7541 0.0087 0.8047 + 114LEU HD21 5218 2.198 6.164 4.836 1.7130 -0.2434 -0.2368 + 114LEU HD22 5219 2.134 6.027 4.949 -0.0968 -2.2736 -0.2962 + 114LEU HD23 5220 2.134 6.022 4.764 3.8532 0.8952 -1.5124 + 114LEU C 5221 2.495 5.760 4.715 0.5693 0.6228 -0.7933 + 114LEU O 5222 2.509 5.709 4.826 0.0767 0.0119 -0.0783 + 115ILE N 5223 2.459 5.682 4.616 0.0315 -0.0400 0.3554 + 115ILE HN 5224 2.447 5.720 4.524 0.4929 2.4200 1.2230 + 115ILE CA 5225 2.448 5.537 4.630 -0.0667 0.7528 0.6897 + 115ILE HA 5226 2.382 5.522 4.714 -4.0872 2.2254 -1.8819 + 115ILE CB 5227 2.374 5.472 4.514 1.0178 0.5646 0.5099 + 115ILE HB 5228 2.410 5.508 4.415 -1.6138 0.6898 -0.4863 + 115ILE CG2 5229 2.383 5.319 4.513 -0.1584 0.9673 0.0428 + 115ILE HG21 5230 2.482 5.275 4.493 -0.1238 1.3496 -0.6344 + 115ILE HG22 5231 2.316 5.276 4.436 0.7695 -2.7813 1.1255 + 115ILE HG23 5232 2.358 5.285 4.616 0.5434 2.6387 0.8065 + 115ILE CG1 5233 2.225 5.520 4.502 -0.2781 -0.1662 0.5650 + 115ILE HG11 5234 2.188 5.479 4.405 1.0064 0.9495 -0.4357 + 115ILE HG12 5235 2.217 5.631 4.499 -0.4943 -0.1140 2.2166 + 115ILE CD 5236 2.133 5.472 4.615 -0.3148 -0.8072 -0.3993 + 115ILE HD1 5237 2.148 5.364 4.635 0.5481 -1.2660 -3.1507 + 115ILE HD2 5238 2.026 5.486 4.590 -0.0819 3.1046 0.1087 + 115ILE HD3 5239 2.147 5.536 4.706 -0.5392 -0.1516 -0.8145 + 115ILE C 5240 2.585 5.472 4.670 0.2951 -0.2918 0.2080 + 115ILE O 5241 2.595 5.392 4.765 -0.2967 -0.6653 -0.0823 + 116ARG N 5242 2.695 5.508 4.600 0.2656 0.1967 -0.2859 + 116ARG HN 5243 2.693 5.560 4.515 0.1940 -0.4820 -0.7058 + 116ARG CA 5244 2.828 5.464 4.644 0.2484 -0.4279 -0.5519 + 116ARG HA 5245 2.828 5.356 4.650 2.7466 -0.5882 -2.3808 + 116ARG CB 5246 2.936 5.487 4.534 0.5185 -0.3357 0.1498 + 116ARG HB1 5247 2.943 5.594 4.506 0.2999 -0.0216 1.2361 + 116ARG HB2 5248 2.910 5.419 4.450 -0.0092 0.3900 -0.2789 + 116ARG CG 5249 3.084 5.447 4.578 0.2436 -0.5023 -0.0719 + 116ARG HG1 5250 3.062 5.343 4.612 0.1880 -0.3322 0.4243 + 116ARG HG2 5251 3.110 5.508 4.667 -2.1109 -0.4615 0.6619 + 116ARG CD 5252 3.194 5.453 4.477 0.4595 -0.3426 0.0538 + 116ARG HD1 5253 3.287 5.413 4.523 -0.9314 -2.6742 1.0508 + 116ARG HD2 5254 3.216 5.554 4.438 -0.3376 0.0355 0.5636 + 116ARG NE 5255 3.150 5.368 4.364 0.2155 0.7708 0.0010 + 116ARG HE 5256 3.076 5.394 4.302 0.7738 0.3078 -0.8648 + 116ARG CZ 5257 3.217 5.268 4.316 -0.1985 -0.5545 -0.4713 + 116ARG NH1 5258 3.320 5.202 4.367 0.4393 -0.5296 -0.2199 + 116ARG HH11 5259 3.348 5.234 4.457 -0.6092 2.0715 -0.7186 + 116ARG HH12 5260 3.376 5.141 4.311 0.5476 -1.1402 0.5381 + 116ARG NH2 5261 3.167 5.228 4.204 0.0659 0.0840 0.6498 + 116ARG HH21 5262 3.081 5.270 4.175 0.7060 0.7980 -0.2809 + 116ARG HH22 5263 3.204 5.155 4.145 0.0800 1.0109 -0.5330 + 116ARG C 5264 2.869 5.509 4.778 -0.0730 -0.3112 -0.2471 + 116ARG O 5265 2.917 5.427 4.855 0.0288 0.2259 -0.2474 + 117ALA N 5266 2.840 5.633 4.817 -0.1581 -0.1000 -0.6056 + 117ALA HN 5267 2.789 5.691 4.754 -1.6207 -0.7747 -0.1059 + 117ALA CA 5268 2.874 5.690 4.947 -0.1712 0.3919 -0.1112 + 117ALA HA 5269 2.980 5.675 4.961 -0.0441 -0.5527 -1.8722 + 117ALA CB 5270 2.853 5.838 4.959 -0.7312 0.2752 0.1782 + 117ALA HB1 5271 2.750 5.868 4.933 -0.5861 1.2037 0.6172 + 117ALA HB2 5272 2.925 5.889 4.891 0.2363 -1.6024 -0.3025 + 117ALA HB3 5273 2.866 5.881 5.061 -1.9160 -0.8770 0.8363 + 117ALA C 5274 2.796 5.625 5.063 0.0482 0.0120 -0.2019 + 117ALA O 5275 2.853 5.584 5.163 -0.3894 -0.5398 -0.7429 + 118VAL N 5276 2.663 5.606 5.050 0.1323 0.5529 -0.5051 + 118VAL HN 5277 2.621 5.639 4.966 -0.4391 1.2793 0.0458 + 118VAL CA 5278 2.589 5.536 5.154 0.6151 -0.6092 0.0857 + 118VAL HA 5279 2.608 5.588 5.246 0.2138 -0.2745 -0.0161 + 118VAL CB 5280 2.437 5.543 5.152 0.2439 -1.0841 0.6606 + 118VAL HB 5281 2.409 5.648 5.128 3.0647 -0.5173 -0.5205 + 118VAL CG1 5282 2.374 5.462 5.045 0.6041 0.6047 0.0926 + 118VAL HG11 5283 2.403 5.355 5.053 1.1458 0.7349 -0.0821 + 118VAL HG12 5284 2.410 5.489 4.943 -0.8586 -0.8028 -0.8465 + 118VAL HG13 5285 2.265 5.462 5.024 0.4234 0.2908 0.9948 + 118VAL CG2 5286 2.368 5.507 5.286 0.5916 -0.0183 -0.4766 + 118VAL HG21 5287 2.379 5.400 5.311 -1.1318 0.0682 0.8993 + 118VAL HG22 5288 2.259 5.527 5.276 0.4637 0.2346 1.2045 + 118VAL HG23 5289 2.414 5.576 5.360 1.6184 1.6441 -2.5722 + 118VAL C 5290 2.638 5.396 5.177 0.0737 0.1040 -0.4383 + 118VAL O 5291 2.663 5.349 5.286 0.1539 0.4091 0.6786 + 119GLY N 5292 2.667 5.329 5.070 -0.0668 1.2763 0.4558 + 119GLY HN 5293 2.647 5.362 4.979 1.4286 -2.6701 -1.5341 + 119GLY CA 5294 2.721 5.188 5.078 0.0549 -0.5154 0.0833 + 119GLY HA1 5295 2.721 5.149 4.978 -1.9225 0.4263 -0.3354 + 119GLY HA2 5296 2.659 5.121 5.135 1.3041 -2.4749 -0.7566 + 119GLY C 5297 2.857 5.181 5.127 0.0426 0.0602 -0.5580 + 119GLY O 5298 2.882 5.083 5.196 0.4220 -0.0348 0.2726 + 120TYR N 5299 2.943 5.278 5.093 -1.1842 0.3157 0.9865 + 120TYR HN 5300 2.917 5.356 5.037 -1.3536 0.3716 1.1417 + 120TYR CA 5301 3.080 5.285 5.144 -0.1949 -0.5076 0.3191 + 120TYR HA 5302 3.123 5.186 5.141 1.2956 0.1343 -1.2750 + 120TYR CB 5303 3.163 5.396 5.074 -1.5795 -0.6787 -0.6427 + 120TYR HB1 5304 3.240 5.428 5.147 -0.8989 -0.8379 -1.2788 + 120TYR HB2 5305 3.105 5.489 5.053 0.6235 1.5169 2.2130 + 120TYR CG 5306 3.228 5.351 4.949 -0.2657 -0.5755 0.4230 + 120TYR CD1 5307 3.189 5.240 4.867 0.4140 0.1083 -0.2836 + 120TYR HD1 5308 3.106 5.178 4.896 0.8999 -0.1753 0.5408 + 120TYR CE1 5309 3.276 5.205 4.764 0.2433 -1.1421 0.8814 + 120TYR HE1 5310 3.247 5.126 4.696 -1.0470 0.7569 -0.8929 + 120TYR CZ 5311 3.385 5.289 4.721 0.2574 0.6354 -0.5943 + 120TYR OH 5312 3.461 5.263 4.606 0.1370 -0.4336 0.2040 + 120TYR HH 5313 3.551 5.286 4.630 -0.5799 -0.4676 3.2886 + 120TYR CD2 5314 3.342 5.431 4.912 0.5148 -0.5741 -0.8842 + 120TYR HD2 5315 3.378 5.507 4.981 2.7064 -1.8909 -0.4605 + 120TYR CE2 5316 3.417 5.397 4.803 0.7805 0.3182 0.3801 + 120TYR HE2 5317 3.494 5.466 4.770 -0.0341 0.6863 -0.7998 + 120TYR C 5318 3.072 5.321 5.293 0.0815 -0.2279 -0.2976 + 120TYR O 5319 3.144 5.261 5.378 -0.2174 0.5365 -0.9438 + 121MET N 5320 2.985 5.418 5.344 -0.3801 -0.1313 0.2037 + 121MET HN 5321 2.922 5.473 5.291 -1.8597 -1.2415 0.7535 + 121MET CA 5322 2.962 5.452 5.480 -0.4910 0.1374 -0.1154 + 121MET HA 5323 3.056 5.486 5.520 0.5926 -3.8303 1.1170 + 121MET CB 5324 2.867 5.578 5.494 -0.0564 -0.0415 -0.7233 + 121MET HB1 5325 2.849 5.592 5.603 0.0931 2.1098 -0.9353 + 121MET HB2 5326 2.769 5.554 5.447 -0.0644 -0.2025 -0.6279 + 121MET CG 5327 2.935 5.706 5.446 0.4820 -1.0221 -1.0414 + 121MET HG1 5328 2.931 5.711 5.335 1.2552 0.4497 -1.0273 + 121MET HG2 5329 3.037 5.715 5.488 -0.1487 -0.1949 0.3795 + 121MET SD 5330 2.829 5.842 5.496 0.2195 -0.0298 0.0183 + 121MET CE 5331 2.905 5.981 5.403 -0.3200 -0.8813 0.5511 + 121MET HE1 5332 2.957 6.052 5.471 0.0324 -0.2056 -0.3929 + 121MET HE2 5333 2.836 6.039 5.339 0.4277 -0.2857 0.2693 + 121MET HE3 5334 2.990 5.951 5.338 0.8854 -0.0210 1.6828 + 121MET C 5335 2.916 5.332 5.566 -0.7528 -0.1971 -0.1810 + 121MET O 5336 2.977 5.292 5.672 0.2354 -0.1332 0.2947 + 122VAL N 5337 2.818 5.264 5.509 -0.3809 0.5515 0.1221 + 122VAL HN 5338 2.779 5.288 5.421 0.5432 -0.9064 -0.7213 + 122VAL CA 5339 2.780 5.132 5.562 -0.7336 -0.3376 -0.5326 + 122VAL HA 5340 2.754 5.146 5.666 0.7155 -1.3186 -0.0043 + 122VAL CB 5341 2.658 5.080 5.484 0.0417 -0.2598 0.4884 + 122VAL HB 5342 2.676 5.098 5.376 0.3319 -1.8359 0.2489 + 122VAL CG1 5343 2.623 4.928 5.500 -0.3868 -0.1174 0.3407 + 122VAL HG11 5344 2.613 4.915 5.610 1.5415 -0.9440 0.4693 + 122VAL HG12 5345 2.705 4.857 5.474 -0.4296 -0.5456 1.3261 + 122VAL HG13 5346 2.534 4.912 5.436 -0.1743 1.0673 -0.2641 + 122VAL CG2 5347 2.532 5.161 5.534 -0.5865 -0.0967 -0.5092 + 122VAL HG21 5348 2.540 5.271 5.525 0.2239 -0.2851 -2.9156 + 122VAL HG22 5349 2.509 5.130 5.638 -0.9479 -0.1661 -0.6110 + 122VAL HG23 5350 2.446 5.140 5.467 -0.1417 2.4114 -1.9870 + 122VAL C 5351 2.889 5.024 5.571 -0.2480 -0.4077 -0.6309 + 122VAL O 5352 2.906 4.964 5.679 0.4764 -0.0157 -0.3804 + 123ALA N 5353 2.963 5.005 5.464 -0.4751 0.0873 0.4271 + 123ALA HN 5354 2.943 5.056 5.380 -1.4966 -0.3783 0.3770 + 123ALA CA 5355 3.075 4.913 5.466 0.4316 0.1684 -0.4940 + 123ALA HA 5356 3.048 4.811 5.488 -0.6705 1.0333 2.8636 + 123ALA CB 5357 3.138 4.911 5.328 0.5639 1.0509 0.2666 + 123ALA HB1 5358 3.209 4.826 5.336 1.5251 1.9227 1.2529 + 123ALA HB2 5359 3.171 5.010 5.288 1.4153 -0.3429 -2.7587 + 123ALA HB3 5360 3.054 4.886 5.259 0.1949 0.4002 0.9412 + 123ALA C 5361 3.182 4.956 5.563 -0.2424 0.0556 -0.2155 + 123ALA O 5362 3.225 4.878 5.652 -0.2287 -0.1736 -0.9635 + 124GLN N 5363 3.213 5.089 5.568 -0.1599 -0.0523 0.6891 + 124GLN HN 5364 3.169 5.156 5.509 -0.2108 -0.7440 -0.0943 + 124GLN CA 5365 3.312 5.137 5.662 0.1363 0.4165 -0.7341 + 124GLN HA 5366 3.398 5.075 5.642 0.8139 1.2288 -0.3985 + 124GLN CB 5367 3.339 5.281 5.635 -0.6061 -0.1871 0.0005 + 124GLN HB1 5368 3.399 5.329 5.716 0.2932 1.3336 -1.4823 + 124GLN HB2 5369 3.252 5.347 5.614 0.3413 0.8780 -0.7234 + 124GLN CG 5370 3.424 5.300 5.501 0.4128 -0.2483 -0.0720 + 124GLN HG1 5371 3.375 5.240 5.421 0.9740 0.8970 -1.3119 + 124GLN HG2 5372 3.530 5.272 5.519 -0.3581 -1.8896 2.4903 + 124GLN CD 5373 3.413 5.444 5.446 0.4580 0.0685 -0.3148 + 124GLN OE1 5374 3.363 5.549 5.491 -0.3944 0.7123 -0.0396 + 124GLN NE2 5375 3.471 5.455 5.327 -0.0175 -0.2687 0.0731 + 124GLN HE21 5376 3.536 5.385 5.299 -0.6306 -1.4516 1.5245 + 124GLN HE22 5377 3.483 5.547 5.289 0.2620 -0.0394 0.7022 + 124GLN C 5378 3.274 5.120 5.808 -0.7081 0.1565 -0.1415 + 124GLN O 5379 3.344 5.048 5.881 0.3863 0.1739 -0.1910 + 125CYS N 5380 3.152 5.171 5.847 0.5874 -0.1295 0.3785 + 125CYS HN 5381 3.097 5.218 5.779 -1.2643 -0.0900 1.8356 + 125CYS CA 5382 3.088 5.151 5.979 -0.7181 0.0380 -0.2017 + 125CYS HA 5383 3.150 5.205 6.049 -0.6000 2.5955 -2.1493 + 125CYS CB 5384 2.949 5.214 5.979 0.4747 0.2565 0.5532 + 125CYS HB1 5385 2.895 5.189 6.073 -2.1218 -2.7971 -1.5342 + 125CYS HB2 5386 2.880 5.183 5.898 0.5296 -0.5714 0.8160 + 125CYS SG 5387 2.966 5.389 5.971 0.3092 0.0527 -0.0614 + 125CYS HG1 5388 3.005 5.391 5.844 1.4530 0.8840 0.2854 + 125CYS C 5389 3.066 5.013 6.029 -0.4527 -0.2410 -0.3884 + 125CYS O 5390 3.091 4.982 6.143 -0.0391 -0.1154 -0.4691 + 126LEU N 5391 3.012 4.920 5.946 0.4536 0.1302 0.4822 + 126LEU HN 5392 2.978 4.937 5.854 0.1960 2.3267 0.9319 + 126LEU CA 5393 3.014 4.772 5.965 -0.1601 -0.1035 -0.3381 + 126LEU HA 5394 2.952 4.749 6.051 1.3779 -2.4604 0.2302 + 126LEU CB 5395 2.955 4.694 5.849 -0.8814 0.1118 0.9118 + 126LEU HB1 5396 2.988 4.588 5.847 -0.3205 0.2915 -0.4393 + 126LEU HB2 5397 2.987 4.756 5.762 0.9427 -1.2942 0.5382 + 126LEU CG 5398 2.792 4.693 5.843 0.4067 -0.1872 -1.4382 + 126LEU HG 5399 2.748 4.794 5.839 -1.6687 -0.8852 1.1648 + 126LEU CD1 5400 2.746 4.618 5.714 -0.0956 -0.1622 -0.6091 + 126LEU HD11 5401 2.804 4.643 5.623 0.4070 0.1915 -0.2005 + 126LEU HD12 5402 2.641 4.642 5.686 0.2278 -1.4580 -3.1462 + 126LEU HD13 5403 2.743 4.509 5.735 -2.2294 0.0041 0.1706 + 126LEU CD2 5404 2.727 4.609 5.959 0.4432 -0.4559 0.2184 + 126LEU HD21 5405 2.756 4.651 6.058 -1.0419 -0.9724 0.9127 + 126LEU HD22 5406 2.753 4.502 5.944 -1.9006 -0.9689 -0.6721 + 126LEU HD23 5407 2.616 4.614 5.962 0.4367 -0.9524 1.5741 + 126LEU C 5408 3.153 4.719 5.991 0.4378 0.2760 0.0026 + 126LEU O 5409 3.172 4.641 6.086 -0.3046 -0.2032 0.1482 + 127GLY N 5410 3.254 4.757 5.905 -0.1629 -0.0892 -0.5411 + 127GLY HN 5411 3.234 4.826 5.836 2.1942 0.1666 -1.0353 + 127GLY CA 5412 3.394 4.722 5.920 0.7440 0.5550 -0.0658 + 127GLY HA1 5413 3.440 4.778 5.840 -1.7381 2.0154 -0.5702 + 127GLY HA2 5414 3.409 4.615 5.921 1.7640 0.6413 -1.6834 + 127GLY C 5415 3.452 4.762 6.047 -0.4766 0.3365 0.9665 + 127GLY O 5416 3.510 4.679 6.123 -0.3635 0.6463 0.3624 + 128ALA N 5417 3.430 4.892 6.083 0.3104 0.6651 0.1126 + 128ALA HN 5418 3.390 4.958 6.020 0.1304 0.5320 0.0873 + 128ALA CA 5419 3.477 4.942 6.211 0.1505 0.3574 0.4249 + 128ALA HA 5420 3.583 4.946 6.227 0.0932 0.5200 0.7604 + 128ALA CB 5421 3.432 5.086 6.214 -0.0366 -0.0294 -0.0096 + 128ALA HB1 5422 3.322 5.095 6.212 -0.0644 -0.3945 -1.7846 + 128ALA HB2 5423 3.475 5.144 6.129 0.2205 -1.6895 -1.0690 + 128ALA HB3 5424 3.460 5.136 6.309 -0.0823 0.4196 -0.2247 + 128ALA C 5425 3.424 4.866 6.332 -0.3263 -0.0436 -0.3147 + 128ALA O 5426 3.501 4.823 6.415 -0.0741 -0.3399 -0.4408 + 129VAL N 5427 3.295 4.830 6.323 0.8711 -0.0934 -0.5728 + 129VAL HN 5428 3.253 4.871 6.242 1.2499 0.5400 -0.4618 + 129VAL CA 5429 3.212 4.754 6.417 -0.1779 -0.5362 -0.1499 + 129VAL HA 5430 3.233 4.786 6.518 4.0263 -0.0627 -1.0141 + 129VAL CB 5431 3.066 4.752 6.383 0.3436 0.5346 0.4566 + 129VAL HB 5432 3.057 4.730 6.274 -0.6199 -1.0694 0.8229 + 129VAL CG1 5433 2.980 4.638 6.449 0.1596 -0.1017 0.0052 + 129VAL HG11 5434 2.997 4.625 6.558 0.3533 -0.2719 -0.0472 + 129VAL HG12 5435 3.006 4.543 6.398 0.0924 0.5220 -1.2431 + 129VAL HG13 5436 2.874 4.666 6.428 0.0340 -0.5571 0.0151 + 129VAL CG2 5437 2.994 4.886 6.416 -0.1653 0.2549 -0.6687 + 129VAL HG21 5438 2.887 4.890 6.387 -0.6850 1.6802 1.1747 + 129VAL HG22 5439 3.054 4.967 6.369 -0.1827 1.8677 1.8904 + 129VAL HG23 5440 2.997 4.906 6.526 0.8703 -1.0232 -0.4406 + 129VAL C 5441 3.265 4.612 6.429 -0.6649 0.5561 0.0995 + 129VAL O 5442 3.294 4.562 6.541 -0.6557 -0.0852 -0.0503 + 130CYS N 5443 3.294 4.542 6.322 -0.3362 -0.6525 0.6530 + 130CYS HN 5444 3.280 4.583 6.232 1.1363 1.7455 1.4246 + 130CYS CA 5445 3.365 4.418 6.324 -0.5471 -0.2030 -0.1682 + 130CYS HA 5446 3.313 4.358 6.397 0.5125 -2.4745 -1.1996 + 130CYS CB 5447 3.352 4.340 6.194 0.2222 -0.0683 0.6596 + 130CYS HB1 5448 3.412 4.247 6.203 1.2498 0.4355 -0.7708 + 130CYS HB2 5449 3.410 4.395 6.117 1.1962 -0.2616 1.2533 + 130CYS SG 5450 3.178 4.308 6.144 0.3786 0.1929 -0.3420 + 130CYS HG1 5451 3.152 4.421 6.080 -1.5019 0.7651 1.2961 + 130CYS C 5452 3.515 4.430 6.375 0.1598 -0.3477 -0.3068 + 130CYS O 5453 3.555 4.341 6.451 -0.1761 -0.9055 0.1132 + 131GLY N 5454 3.594 4.537 6.350 -0.3084 0.2492 0.3591 + 131GLY HN 5455 3.564 4.616 6.298 -1.2696 0.2603 0.9117 + 131GLY CA 5456 3.730 4.554 6.392 0.6411 -0.0023 -0.0876 + 131GLY HA1 5457 3.770 4.643 6.347 -0.1189 -0.7516 -2.4156 + 131GLY HA2 5458 3.780 4.468 6.348 0.9862 0.5629 -0.8226 + 131GLY C 5459 3.747 4.572 6.537 0.2889 0.2001 -0.1016 + 131GLY O 5460 3.847 4.535 6.596 0.0251 0.8546 0.1571 + 132VAL N 5461 3.651 4.643 6.597 0.0739 0.0078 0.6392 + 132VAL HN 5462 3.586 4.690 6.539 1.7928 0.7613 -0.7956 + 132VAL CA 5463 3.641 4.660 6.740 0.3917 0.6574 -0.0747 + 132VAL HA 5464 3.737 4.683 6.782 -0.2604 -0.2112 2.0195 + 132VAL CB 5465 3.564 4.782 6.787 0.0471 -0.0127 -0.1200 + 132VAL HB 5466 3.462 4.760 6.749 0.5139 -0.2957 -1.2632 + 132VAL CG1 5467 3.561 4.796 6.940 -0.3935 -0.4144 -0.0719 + 132VAL HG11 5468 3.492 4.877 6.971 1.2371 1.2094 -0.5648 + 132VAL HG12 5469 3.665 4.814 6.974 -0.4798 -1.6369 0.9408 + 132VAL HG13 5470 3.540 4.694 6.981 0.7081 -1.1604 -1.2980 + 132VAL CG2 5471 3.621 4.904 6.714 0.0536 -0.7407 -0.2504 + 132VAL HG21 5472 3.585 4.922 6.610 1.6611 0.4121 -0.6373 + 132VAL HG22 5473 3.732 4.900 6.713 0.0510 -2.4759 1.5260 + 132VAL HG23 5474 3.599 4.999 6.767 -0.2397 1.6983 -4.2946 + 132VAL C 5475 3.596 4.534 6.810 -0.8377 -0.7835 -0.5325 + 132VAL O 5476 3.650 4.502 6.912 -0.4925 -0.3743 0.5116 + 133GLY N 5477 3.495 4.467 6.753 0.5960 -0.5992 0.8061 + 133GLY HN 5478 3.456 4.494 6.665 1.6480 -0.0713 0.4806 + 133GLY CA 5479 3.432 4.349 6.803 -0.1082 0.3902 -0.2149 + 133GLY HA1 5480 3.375 4.317 6.716 -0.6390 0.0741 0.2449 + 133GLY HA2 5481 3.381 4.378 6.893 0.7806 -0.2289 0.5086 + 133GLY C 5482 3.538 4.236 6.837 -0.4504 0.0652 0.1326 + 133GLY O 5483 3.555 4.183 6.948 0.1782 -0.2732 0.1347 + 134LEU N 5484 3.628 4.217 6.733 -0.3980 -0.2301 0.0959 + 134LEU HN 5485 3.618 4.257 6.642 1.2321 -0.1303 -0.0697 + 134LEU CA 5486 3.736 4.127 6.728 0.3417 0.1222 0.2205 + 134LEU HA 5487 3.693 4.028 6.732 -1.8710 1.0421 0.6752 + 134LEU CB 5488 3.812 4.139 6.595 0.2996 -0.4888 -0.1468 + 134LEU HB1 5489 3.839 4.246 6.584 2.1109 -1.1539 -3.5085 + 134LEU HB2 5490 3.733 4.103 6.526 -1.2083 0.6556 0.9082 + 134LEU CG 5491 3.930 4.046 6.578 -0.3298 0.6777 -0.1239 + 134LEU HG 5492 4.016 4.063 6.647 0.2318 1.4663 -0.9886 + 134LEU CD1 5493 3.877 3.899 6.601 -0.3653 -0.0817 -0.7610 + 134LEU HD11 5494 3.897 3.865 6.705 3.7341 1.2762 -0.9468 + 134LEU HD12 5495 3.914 3.830 6.523 0.1941 -0.9204 0.2109 + 134LEU HD13 5496 3.770 3.881 6.575 -0.7948 -2.1822 1.9616 + 134LEU CD2 5497 3.970 4.057 6.429 0.2700 -0.6793 0.3319 + 134LEU HD21 5498 4.008 4.161 6.420 -0.5076 -0.2692 1.4660 + 134LEU HD22 5499 3.879 4.047 6.367 -0.3237 -0.0495 1.0842 + 134LEU HD23 5500 4.048 3.983 6.399 1.7086 -0.2166 2.6204 + 134LEU C 5501 3.835 4.139 6.848 0.7927 0.1987 -0.0860 + 134LEU O 5502 3.859 4.043 6.921 -0.8622 0.1250 -0.1924 + 135VAL N 5503 3.875 4.268 6.874 -0.1349 -0.5229 -0.6974 + 135VAL HN 5504 3.844 4.342 6.814 0.4327 -1.4602 -2.2259 + 135VAL CA 5505 3.952 4.300 6.993 -0.6758 -0.2954 0.5218 + 135VAL HA 5506 4.040 4.238 6.996 -1.0800 -1.2539 -2.7716 + 135VAL CB 5507 3.982 4.453 7.001 0.2672 0.1522 0.2568 + 135VAL HB 5508 3.885 4.508 6.995 0.6738 0.9682 0.8973 + 135VAL CG1 5509 4.071 4.497 7.124 -0.0678 0.0320 0.0498 + 135VAL HG11 5510 4.091 4.607 7.116 0.7528 -0.1281 -0.2533 + 135VAL HG12 5511 4.169 4.445 7.110 0.3920 1.1933 -1.3005 + 135VAL HG13 5512 4.028 4.469 7.223 1.8850 0.2752 1.0240 + 135VAL CG2 5513 4.052 4.493 6.871 -0.3774 0.2382 0.3125 + 135VAL HG21 5514 4.066 4.603 6.862 -2.6442 0.5281 -0.2799 + 135VAL HG22 5515 3.986 4.470 6.785 -0.7312 1.5837 0.2006 + 135VAL HG23 5516 4.152 4.444 6.868 -1.0137 -1.2238 1.4104 + 135VAL C 5517 3.883 4.272 7.118 0.8934 -1.0811 -0.2831 + 135VAL O 5518 3.943 4.210 7.202 -0.0616 -0.2635 -0.4802 + 136LYS N 5519 3.758 4.315 7.138 0.2814 -0.1266 -0.1835 + 136LYS HN 5520 3.708 4.369 7.070 1.3903 -0.3378 -1.1974 + 136LYS CA 5521 3.673 4.277 7.254 -0.4085 0.4118 0.0953 + 136LYS HA 5522 3.718 4.318 7.343 1.9266 0.7070 -1.1548 + 136LYS CB 5523 3.529 4.343 7.257 0.0646 0.7958 0.7879 + 136LYS HB1 5524 3.486 4.320 7.157 0.6056 0.0639 0.7179 + 136LYS HB2 5525 3.533 4.454 7.261 0.0021 0.7890 1.0543 + 136LYS CG 5526 3.448 4.283 7.378 -0.4146 0.5776 0.1096 + 136LYS HG1 5527 3.497 4.303 7.476 -0.4023 -0.1833 0.2622 + 136LYS HG2 5528 3.430 4.173 7.378 -0.9487 0.6592 0.2413 + 136LYS CD 5529 3.310 4.347 7.388 0.5998 0.2683 -0.1962 + 136LYS HD1 5530 3.255 4.327 7.294 -0.6253 3.1666 -0.2127 + 136LYS HD2 5531 3.325 4.457 7.385 -0.6248 0.4468 -0.4098 + 136LYS CE 5532 3.241 4.297 7.517 1.1033 -0.1896 0.4610 + 136LYS HE1 5533 3.295 4.326 7.610 -0.3573 0.1243 1.2386 + 136LYS HE2 5534 3.232 4.187 7.519 1.4746 -0.2491 -0.3939 + 136LYS NZ 5535 3.108 4.363 7.531 0.0502 -0.0758 -0.2786 + 136LYS HZ1 5536 3.059 4.328 7.446 -1.5754 0.3106 0.4820 + 136LYS HZ2 5537 3.121 4.466 7.523 -2.1081 0.2502 0.0594 + 136LYS HZ3 5538 3.060 4.326 7.615 0.1952 -1.6030 -0.8271 + 136LYS C 5539 3.664 4.122 7.270 -0.0873 0.7809 -1.1718 + 136LYS O 5540 3.680 4.068 7.383 -0.1789 0.3169 0.0993 + 137ALA N 5541 3.640 4.040 7.166 -0.6732 -0.7738 0.7269 + 137ALA HN 5542 3.618 4.071 7.073 -0.2076 -1.5349 0.3509 + 137ALA CA 5543 3.646 3.894 7.173 0.3856 0.1450 -0.4267 + 137ALA HA 5544 3.570 3.860 7.242 -1.9282 0.9107 -2.4328 + 137ALA CB 5545 3.615 3.837 7.034 0.3213 -0.5026 0.7313 + 137ALA HB1 5546 3.693 3.867 6.960 -0.5389 2.3724 0.8747 + 137ALA HB2 5547 3.521 3.875 6.990 0.7533 0.3519 0.5363 + 137ALA HB3 5548 3.614 3.726 7.043 1.2982 -0.4759 1.3280 + 137ALA C 5549 3.781 3.833 7.220 -0.2644 1.2043 0.1589 + 137ALA O 5550 3.785 3.732 7.293 0.4246 -0.2311 0.2436 + 138PHE N 5551 3.892 3.905 7.181 0.1265 0.1004 -0.6378 + 138PHE HN 5552 3.888 3.982 7.118 -0.1269 1.4126 0.9021 + 138PHE CA 5553 4.022 3.857 7.232 -0.5306 -0.5811 -0.7418 + 138PHE HA 5554 4.018 3.749 7.231 -2.4753 -0.5412 -1.8375 + 138PHE CB 5555 4.125 3.902 7.128 -0.8196 -0.6881 0.2831 + 138PHE HB1 5556 4.226 3.889 7.173 -0.0685 -0.2287 -1.1931 + 138PHE HB2 5557 4.109 4.012 7.118 0.7496 -0.4569 0.1176 + 138PHE CG 5558 4.125 3.843 6.988 0.0677 0.3004 0.0561 + 138PHE CD1 5559 4.192 3.925 6.893 -0.4810 -0.1763 0.0655 + 138PHE HD1 5560 4.228 4.019 6.932 0.6389 -0.5608 0.0164 + 138PHE CE1 5561 4.209 3.884 6.758 -0.0652 0.4214 -0.4919 + 138PHE HE1 5562 4.265 3.945 6.690 3.3922 -1.0059 0.8488 + 138PHE CZ 5563 4.176 3.751 6.734 0.1173 -0.3310 0.1851 + 138PHE HZ 5564 4.212 3.715 6.639 -1.0405 -2.2198 0.4091 + 138PHE CD2 5565 4.074 3.713 6.951 0.4374 -0.0107 1.1861 + 138PHE HD2 5566 4.016 3.653 7.019 -1.2525 -1.1824 -1.1471 + 138PHE CE2 5567 4.100 3.669 6.822 0.3739 0.5629 -0.0456 + 138PHE HE2 5568 4.065 3.572 6.791 -3.1050 2.2305 -2.0072 + 138PHE C 5569 4.056 3.901 7.376 0.2746 -0.5244 0.2008 + 138PHE O 5570 4.147 3.839 7.429 0.3329 0.1721 -0.1654 + 139MET N 5571 3.986 3.997 7.446 -0.1905 0.0912 -0.3974 + 139MET HN 5572 3.908 4.050 7.413 0.0176 -0.5168 -1.9476 + 139MET CA 5573 4.024 4.035 7.581 0.1952 -0.2986 0.5222 + 139MET HA 5574 4.026 3.950 7.647 -1.0665 -0.7071 0.0686 + 139MET CB 5575 4.166 4.097 7.594 -0.0630 0.1750 0.1029 + 139MET HB1 5576 4.231 4.010 7.616 -0.8094 -1.0789 -2.3176 + 139MET HB2 5577 4.177 4.163 7.683 -0.8924 -1.8411 1.7921 + 139MET CG 5578 4.208 4.164 7.465 -0.0635 -0.0297 0.1124 + 139MET HG1 5579 4.126 4.233 7.436 -1.1610 -1.1576 0.4117 + 139MET HG2 5580 4.226 4.093 7.381 -1.2637 -1.5490 1.0717 + 139MET SD 5581 4.361 4.264 7.477 0.0425 -0.1334 -0.3805 + 139MET CE 5582 4.357 4.287 7.297 -0.7902 -0.3750 -0.0532 + 139MET HE1 5583 4.255 4.317 7.264 -0.2669 0.4198 -1.0065 + 139MET HE2 5584 4.399 4.194 7.252 -1.9795 -0.7042 -0.5144 + 139MET HE3 5585 4.424 4.369 7.265 -0.1861 -0.6226 0.5372 + 139MET C 5586 3.923 4.122 7.643 -0.6468 0.5882 0.0693 + 139MET O 5587 3.953 4.235 7.686 -0.1758 0.0886 -0.1434 + 140LYS N 5588 3.803 4.070 7.657 0.3156 0.1800 -0.1524 + 140LYS HN 5589 3.793 3.977 7.622 -1.5033 -0.7437 2.4879 + 140LYS CA 5590 3.682 4.139 7.708 -0.1340 -0.7635 -0.2414 + 140LYS HA 5591 3.657 4.220 7.640 -0.7472 0.4224 1.3356 + 140LYS CB 5592 3.553 4.054 7.711 0.0761 -0.0877 0.1934 + 140LYS HB1 5593 3.587 3.959 7.758 0.6783 -1.0732 -2.0917 + 140LYS HB2 5594 3.535 4.040 7.602 0.7313 2.1857 -0.2612 + 140LYS CG 5595 3.415 4.094 7.780 -0.4786 -0.6889 -0.5702 + 140LYS HG1 5596 3.389 4.192 7.733 0.3147 0.7830 1.8829 + 140LYS HG2 5597 3.438 4.107 7.888 0.6275 -0.3881 -0.8321 + 140LYS CD 5598 3.305 3.987 7.753 -0.1082 0.0288 -0.6861 + 140LYS HD1 5599 3.356 3.893 7.784 2.0813 1.6771 1.0526 + 140LYS HD2 5600 3.276 3.984 7.646 1.9554 0.3774 -1.3130 + 140LYS CE 5601 3.179 4.013 7.832 0.2445 -0.4127 0.3197 + 140LYS HE1 5602 3.131 4.106 7.796 0.9450 0.4204 1.4829 + 140LYS HE2 5603 3.207 4.018 7.939 -1.7912 -1.0852 0.9288 + 140LYS NZ 5604 3.089 3.899 7.819 -0.2858 -0.4907 -0.1111 + 140LYS HZ1 5605 3.140 3.820 7.863 -0.6588 -1.4409 -1.3441 + 140LYS HZ2 5606 3.063 3.871 7.722 -4.0575 -0.5721 0.8077 + 140LYS HZ3 5607 3.008 3.918 7.880 2.4740 1.4588 3.3317 + 140LYS C 5608 3.701 4.215 7.841 -0.3219 0.5335 0.1405 + 140LYS O 5609 3.659 4.330 7.847 0.2112 0.0288 -0.0499 + 141PRO N 5610 3.762 4.159 7.948 0.2728 -0.2876 -0.0892 + 141PRO CD 5611 3.781 4.013 7.965 0.3046 0.5442 -0.0366 + 141PRO HD1 5612 3.890 4.001 7.947 0.5465 0.9885 1.0700 + 141PRO HD2 5613 3.709 3.952 7.906 -0.9432 -0.7372 2.6748 + 141PRO CA 5614 3.768 4.232 8.075 -0.7023 0.3106 0.7004 + 141PRO HA 5615 3.667 4.265 8.096 -1.8978 -1.2678 -1.9722 + 141PRO CB 5616 3.817 4.120 8.171 0.3939 -1.2806 0.1620 + 141PRO HB1 5617 3.790 4.143 8.276 1.8124 1.0779 0.0935 + 141PRO HB2 5618 3.928 4.122 8.173 0.3918 0.9666 1.9589 + 141PRO CG 5619 3.764 3.985 8.114 0.8999 -1.0164 -0.3754 + 141PRO HG1 5620 3.836 3.909 8.150 1.4528 -0.0821 0.5567 + 141PRO HG2 5621 3.657 3.969 8.139 0.8717 -0.4370 -0.1060 + 141PRO C 5622 3.870 4.346 8.068 0.1148 1.1073 0.2156 + 141PRO O 5623 3.852 4.446 8.139 -0.1882 -0.0390 -0.5417 + 142TYR N 5624 3.983 4.331 7.992 0.1773 0.3886 0.4340 + 142TYR HN 5625 3.993 4.249 7.935 0.0686 0.0910 0.8333 + 142TYR CA 5626 4.062 4.453 7.968 0.5387 -0.2367 -0.6010 + 142TYR HA 5627 4.078 4.499 8.065 -1.7265 -2.3099 0.8826 + 142TYR CB 5628 4.200 4.420 7.916 -0.3885 -0.1911 0.2122 + 142TYR HB1 5629 4.257 4.515 7.907 1.3142 -1.3748 -3.4583 + 142TYR HB2 5630 4.200 4.377 7.814 -0.1882 0.6402 -0.1419 + 142TYR CG 5631 4.276 4.323 8.010 -0.1893 -0.6298 0.0353 + 142TYR CD1 5632 4.366 4.376 8.103 0.2891 -0.4924 0.2763 + 142TYR HD1 5633 4.368 4.480 8.133 -1.4717 -0.5905 0.8509 + 142TYR CE1 5634 4.448 4.286 8.182 0.2119 0.3259 0.3608 + 142TYR HE1 5635 4.529 4.321 8.244 1.3833 -0.2067 -0.8060 + 142TYR CZ 5636 4.437 4.150 8.160 0.4910 0.4887 -0.0189 + 142TYR OH 5637 4.510 4.066 8.250 -0.8666 -0.2689 0.3914 + 142TYR HH 5638 4.482 3.975 8.244 3.4278 -1.8618 1.0695 + 142TYR CD2 5639 4.274 4.184 7.990 0.3942 -0.1428 0.5437 + 142TYR HD2 5640 4.209 4.142 7.914 1.0965 0.3396 -0.3355 + 142TYR CE2 5641 4.347 4.098 8.064 -0.2185 0.0346 -0.7004 + 142TYR HE2 5642 4.344 3.991 8.050 0.1843 -0.1177 0.2809 + 142TYR C 5643 3.991 4.565 7.884 -0.4270 0.3453 -0.6011 + 142TYR O 5644 3.993 4.686 7.914 0.3845 -0.1135 0.4615 + 143TYR N 5645 3.930 4.518 7.774 -0.3795 -0.6667 -0.1366 + 143TYR HN 5646 3.915 4.419 7.767 0.8350 -0.8683 -0.1327 + 143TYR CA 5647 3.849 4.611 7.696 0.2473 -0.2268 0.2377 + 143TYR HA 5648 3.905 4.697 7.661 0.6543 0.1292 1.6947 + 143TYR CB 5649 3.798 4.521 7.575 0.7087 0.1736 0.8646 + 143TYR HB1 5650 3.728 4.441 7.608 -0.5224 0.3577 -1.1295 + 143TYR HB2 5651 3.881 4.478 7.515 -0.9325 0.3724 -1.7073 + 143TYR CG 5652 3.714 4.597 7.477 -0.8970 -0.0409 -0.2801 + 143TYR CD1 5653 3.781 4.655 7.363 -0.1849 0.4828 -0.0289 + 143TYR HD1 5654 3.888 4.651 7.375 -0.4149 -1.5222 2.3370 + 143TYR CE1 5655 3.717 4.745 7.277 -0.1816 -0.0700 0.0188 + 143TYR HE1 5656 3.768 4.789 7.193 -0.8001 -1.3385 -1.0495 + 143TYR CZ 5657 3.578 4.776 7.303 -0.5380 -0.0685 0.3172 + 143TYR OH 5658 3.514 4.883 7.241 0.1803 0.3913 0.4792 + 143TYR HH 5659 3.577 4.954 7.253 -0.7934 1.2090 0.9051 + 143TYR CD2 5660 3.574 4.613 7.490 -0.5043 0.0045 -0.8628 + 143TYR HD2 5661 3.515 4.568 7.569 -0.9285 1.3097 -0.4079 + 143TYR CE2 5662 3.509 4.704 7.405 0.2355 0.1204 0.1529 + 143TYR HE2 5663 3.403 4.718 7.422 0.4241 0.0739 1.4560 + 143TYR C 5664 3.736 4.681 7.771 0.3199 0.2270 -0.0794 + 143TYR O 5665 3.711 4.798 7.752 0.3087 0.2796 0.6557 + 144ASN N 5666 3.649 4.609 7.851 0.2034 0.2004 -0.2357 + 144ASN HN 5667 3.663 4.511 7.855 2.4519 0.4626 -0.4800 + 144ASN CA 5668 3.530 4.671 7.915 0.1701 0.6816 0.2695 + 144ASN HA 5669 3.464 4.721 7.846 0.9482 1.2781 -0.0520 + 144ASN CB 5670 3.432 4.569 7.990 -0.0469 0.2488 -0.1262 + 144ASN HB1 5671 3.353 4.624 8.045 0.9441 0.0389 1.6239 + 144ASN HB2 5672 3.486 4.503 8.062 2.2926 0.4653 -1.5823 + 144ASN CG 5673 3.359 4.485 7.891 0.4382 -0.4691 0.1591 + 144ASN OD1 5674 3.347 4.523 7.776 -0.4662 -0.1799 0.2182 + 144ASN ND2 5675 3.301 4.373 7.930 -0.2410 -0.1115 0.0376 + 144ASN HD21 5676 3.338 4.316 8.002 0.0879 -0.8782 -0.7230 + 144ASN HD22 5677 3.232 4.340 7.865 -0.0098 2.2647 -1.5890 + 144ASN C 5678 3.574 4.781 8.020 -0.0553 0.9537 -0.1481 + 144ASN O 5679 3.518 4.886 8.027 -0.6605 0.2201 -0.4828 + 145SER N 5680 3.685 4.756 8.103 0.8376 0.6019 0.1089 + 145SER HN 5681 3.733 4.669 8.096 0.1136 -0.1021 2.7472 + 145SER CA 5682 3.725 4.836 8.208 0.0195 -0.0632 -0.3101 + 145SER HA 5683 3.633 4.869 8.254 -0.9126 -1.2129 -1.2552 + 145SER CB 5684 3.804 4.745 8.314 -0.2572 -0.0864 -1.0263 + 145SER HB1 5685 3.732 4.666 8.345 0.7242 -0.6840 -0.1895 + 145SER HB2 5686 3.845 4.808 8.397 0.6969 -1.4542 -0.4288 + 145SER OG 5687 3.916 4.680 8.257 0.2751 0.1776 -0.0104 + 145SER HG1 5688 3.888 4.604 8.206 1.1326 0.8665 -1.5831 + 145SER C 5689 3.812 4.953 8.167 -0.2108 -0.0541 0.8601 + 145SER O 5690 3.816 5.058 8.227 0.1840 -0.4358 0.0916 + 146LEU N 5691 3.886 4.948 8.048 0.3002 -0.0034 -0.2669 + 146LEU HN 5692 3.878 4.860 8.002 0.1406 -0.7757 1.1588 + 146LEU CA 5693 3.990 5.048 8.012 -0.4454 -0.0715 0.1365 + 146LEU HA 5694 4.027 5.095 8.102 0.2964 -1.0479 0.3573 + 146LEU CB 5695 4.119 4.982 7.952 0.0569 -0.0566 -0.4445 + 146LEU HB1 5696 4.182 5.063 7.910 1.8501 -1.5771 -0.8295 + 146LEU HB2 5697 4.081 4.920 7.869 -1.9426 -0.5599 0.7817 + 146LEU CG 5698 4.199 4.893 8.056 -0.0902 -0.5644 0.4425 + 146LEU HG 5699 4.124 4.817 8.087 -1.0039 0.2861 0.3422 + 146LEU CD1 5700 4.310 4.809 7.987 -0.4999 -0.4679 0.3897 + 146LEU HD11 5701 4.282 4.781 7.884 -0.3040 2.7573 -0.6397 + 146LEU HD12 5702 4.341 4.720 8.046 3.0454 -0.3357 -1.0386 + 146LEU HD13 5703 4.406 4.862 7.974 -0.0347 -1.6016 -0.9800 + 146LEU CD2 5704 4.251 4.967 8.184 -0.2889 -0.8843 0.5272 + 146LEU HD21 5705 4.326 5.033 8.135 -1.5454 -0.0097 -0.2787 + 146LEU HD22 5706 4.304 4.903 8.258 3.4891 -0.1649 -1.3218 + 146LEU HD23 5707 4.174 5.034 8.227 1.8377 1.8555 0.3357 + 146LEU C 5708 3.936 5.158 7.914 0.4929 -0.0667 -0.5408 + 146LEU O 5709 4.009 5.244 7.866 0.8002 -0.3581 -0.0689 + 147GLY N 5710 3.806 5.161 7.884 0.1335 -0.2373 0.3562 + 147GLY HN 5711 3.752 5.091 7.929 -2.2140 1.6258 0.6197 + 147GLY CA 5712 3.734 5.253 7.798 0.3290 -0.6600 -0.3985 + 147GLY HA1 5713 3.778 5.352 7.801 1.2720 -1.0873 0.0746 + 147GLY HA2 5714 3.631 5.260 7.832 0.2934 0.5644 -0.6833 + 147GLY C 5715 3.717 5.208 7.655 0.5755 0.2724 -0.0834 + 147GLY O 5716 3.667 5.287 7.576 -0.2503 -0.1723 0.9255 + 148GLY N 5717 3.742 5.078 7.621 -0.0066 0.3310 -0.7989 + 148GLY HN 5718 3.790 5.018 7.685 -1.2950 -1.8855 -1.8074 + 148GLY CA 5719 3.716 5.016 7.492 -0.5003 -0.1530 -0.5377 + 148GLY HA1 5720 3.609 5.003 7.490 -0.5417 0.2315 -1.1333 + 148GLY HA2 5721 3.759 4.917 7.482 0.1920 0.2413 -1.8453 + 148GLY C 5722 3.758 5.082 7.359 0.5285 -0.2569 0.8595 + 148GLY O 5723 3.704 5.054 7.247 0.2087 0.4154 -0.2777 + 149GLY N 5724 3.852 5.180 7.355 -0.5596 -0.3914 -0.8768 + 149GLY HN 5725 3.893 5.196 7.445 0.4514 -0.8767 -1.2375 + 149GLY CA 5726 3.885 5.273 7.242 0.5896 0.5619 0.0102 + 149GLY HA1 5727 3.878 5.232 7.143 -0.5835 0.0643 0.2908 + 149GLY HA2 5728 3.983 5.317 7.259 0.5905 0.1349 1.2665 + 149GLY C 5729 3.793 5.391 7.231 0.1513 0.7600 -0.4054 + 149GLY O 5730 3.772 5.442 7.120 0.3052 0.6487 0.1601 + 150ALA N 5731 3.723 5.432 7.340 0.2773 -0.2684 0.3876 + 150ALA HN 5732 3.733 5.383 7.427 -1.2357 1.9854 1.9395 + 150ALA CA 5733 3.610 5.526 7.321 -0.6461 0.1118 -0.8793 + 150ALA HA 5734 3.586 5.525 7.216 0.8980 -1.5284 -1.2687 + 150ALA CB 5735 3.487 5.491 7.415 -0.1571 -0.0617 0.2665 + 150ALA HB1 5736 3.411 5.569 7.395 2.4698 2.6724 0.2230 + 150ALA HB2 5737 3.509 5.517 7.521 0.9147 1.0486 -0.2039 + 150ALA HB3 5738 3.461 5.384 7.400 -0.5413 0.0489 0.1399 + 150ALA C 5739 3.649 5.678 7.343 -1.1046 0.4989 -0.3594 + 150ALA O 5740 3.718 5.722 7.434 -0.0231 0.2615 -0.1101 + 151ASN N 5741 3.599 5.758 7.248 0.2456 -0.4470 -0.3991 + 151ASN HN 5742 3.559 5.732 7.160 -0.8510 -1.8197 0.4607 + 151ASN CA 5743 3.600 5.902 7.245 -0.6355 -0.6156 -0.2935 + 151ASN HA 5744 3.690 5.946 7.283 -0.5905 0.5275 -1.6537 + 151ASN CB 5745 3.561 5.954 7.102 -0.3379 0.0916 0.6093 + 151ASN HB1 5746 3.547 6.064 7.098 -0.3110 0.0561 -1.4323 + 151ASN HB2 5747 3.465 5.910 7.068 1.5637 -2.4192 -2.0141 + 151ASN CG 5748 3.665 5.903 7.015 0.5668 0.0782 0.2469 + 151ASN OD1 5749 3.632 5.813 6.935 -0.1717 0.4318 -0.4849 + 151ASN ND2 5750 3.791 5.947 7.037 0.1443 -0.0206 0.3494 + 151ASN HD21 5751 3.856 5.937 6.961 -0.3323 0.6188 -0.1534 + 151ASN HD22 5752 3.809 6.012 7.110 -0.8734 -0.1767 0.7403 + 151ASN C 5753 3.491 5.968 7.335 0.1293 -0.1945 -0.4875 + 151ASN O 5754 3.381 5.918 7.351 -0.5434 -0.2562 -0.1872 + 152MET N 5755 3.529 6.082 7.390 -0.2003 0.0534 0.1429 + 152MET HN 5756 3.621 6.120 7.393 -0.7329 1.3300 1.1315 + 152MET CA 5757 3.440 6.160 7.471 0.4056 -0.3849 -0.3540 + 152MET HA 5758 3.358 6.189 7.406 1.0065 1.2930 -0.4150 + 152MET CB 5759 3.388 6.095 7.603 -0.4655 0.1587 -0.6769 + 152MET HB1 5760 3.345 5.994 7.588 -1.0967 0.2703 0.2918 + 152MET HB2 5761 3.308 6.160 7.643 2.0813 3.2966 -0.1831 + 152MET CG 5762 3.483 6.067 7.723 0.8862 -0.0054 0.6385 + 152MET HG1 5763 3.420 6.043 7.811 0.4486 -1.4925 -0.0502 + 152MET HG2 5764 3.550 6.150 7.753 3.7752 -2.0145 0.1846 + 152MET SD 5765 3.584 5.910 7.700 -0.5576 0.0993 -0.2220 + 152MET CE 5766 3.447 5.797 7.736 0.2940 0.1543 0.4340 + 152MET HE1 5767 3.471 5.693 7.707 -0.8217 0.0165 -0.0589 + 152MET HE2 5768 3.366 5.818 7.663 -1.5034 -0.9182 2.0118 + 152MET HE3 5769 3.389 5.793 7.831 -0.4540 1.9134 0.0947 + 152MET C 5770 3.499 6.297 7.497 -0.3132 -0.0607 -0.2844 + 152MET O 5771 3.621 6.316 7.480 -0.1288 0.2641 -0.2120 + 153VAL N 5772 3.420 6.401 7.540 0.5806 0.2870 0.1227 + 153VAL HN 5773 3.322 6.412 7.554 0.5313 -0.5134 0.4367 + 153VAL CA 5774 3.482 6.527 7.583 -0.2676 -0.4173 -0.2894 + 153VAL HA 5775 3.552 6.546 7.503 -0.5947 1.3439 -0.1940 + 153VAL CB 5776 3.386 6.647 7.584 0.1022 0.0320 0.5067 + 153VAL HB 5777 3.332 6.638 7.681 1.2101 -0.4734 1.0949 + 153VAL CG1 5778 3.465 6.778 7.584 -0.4970 0.4169 -1.4988 + 153VAL HG11 5779 3.388 6.859 7.575 0.7087 1.8192 0.1460 + 153VAL HG12 5780 3.553 6.782 7.517 0.2984 1.5533 -0.4321 + 153VAL HG13 5781 3.508 6.797 7.684 0.4189 2.8955 -2.2777 + 153VAL CG2 5782 3.305 6.650 7.458 0.4829 0.1650 -0.0337 + 153VAL HG21 5783 3.373 6.679 7.375 0.6133 -0.2838 -0.0860 + 153VAL HG22 5784 3.225 6.726 7.471 0.1865 0.1982 -1.7930 + 153VAL HG23 5785 3.269 6.552 7.420 0.7961 0.4196 -1.0045 + 153VAL C 5786 3.572 6.516 7.707 0.1734 0.8985 -0.1666 + 153VAL O 5787 3.543 6.438 7.797 -0.0409 -0.1569 -0.3370 + 154ALA N 5788 3.683 6.596 7.728 0.2517 0.1264 -0.4768 + 154ALA HN 5789 3.706 6.664 7.659 -0.5991 -0.1031 -1.0039 + 154ALA CA 5790 3.760 6.594 7.846 0.1587 -0.0015 -0.5863 + 154ALA HA 5791 3.747 6.494 7.885 0.5379 0.5049 0.8717 + 154ALA CB 5792 3.905 6.612 7.807 -0.1071 0.0468 -0.4185 + 154ALA HB1 5793 3.933 6.533 7.734 -0.4498 -2.5733 2.0884 + 154ALA HB2 5794 3.975 6.596 7.892 -0.1075 -0.8922 -0.5781 + 154ALA HB3 5795 3.912 6.713 7.762 -0.7687 0.6016 0.6686 + 154ALA C 5796 3.716 6.698 7.940 -0.0516 -0.0673 -0.3251 + 154ALA O 5797 3.669 6.809 7.898 0.3809 0.8636 -0.3540 + 155PRO N 5798 3.722 6.669 8.069 -0.5675 0.1705 0.3621 + 155PRO CD 5799 3.756 6.541 8.128 0.3680 0.5954 0.2898 + 155PRO HD1 5800 3.858 6.504 8.102 1.5526 3.3970 0.5962 + 155PRO HD2 5801 3.690 6.457 8.098 1.3153 -0.3067 0.6489 + 155PRO CA 5802 3.712 6.773 8.174 0.6097 0.3150 -0.6544 + 155PRO HA 5803 3.607 6.790 8.195 0.3778 1.5051 -2.5595 + 155PRO CB 5804 3.771 6.702 8.296 -0.3188 -0.2219 0.6129 + 155PRO HB1 5805 3.750 6.741 8.398 0.5138 -0.0976 0.7440 + 155PRO HB2 5806 3.881 6.705 8.291 -0.3591 -0.4115 -0.7625 + 155PRO CG 5807 3.733 6.555 8.279 -0.0135 -0.2668 0.1968 + 155PRO HG1 5808 3.803 6.483 8.326 1.8386 -0.0464 -2.0873 + 155PRO HG2 5809 3.630 6.532 8.315 0.5517 -2.9541 0.2782 + 155PRO C 5810 3.764 6.914 8.152 -0.6740 0.2890 0.3878 + 155PRO O 5811 3.886 6.921 8.134 -0.2571 -0.2764 0.2353 + 156GLY N 5812 3.679 7.020 8.168 0.1592 -0.0918 0.3412 + 156GLY HN 5813 3.580 7.008 8.175 0.0734 0.5077 0.2692 + 156GLY CA 5814 3.719 7.162 8.142 -0.2990 -0.0287 -0.5141 + 156GLY HA1 5815 3.826 7.166 8.152 -0.3354 0.9027 -0.4424 + 156GLY HA2 5816 3.668 7.235 8.203 2.0623 0.3982 1.0745 + 156GLY C 5817 3.708 7.211 8.003 -0.4100 0.2586 0.5775 + 156GLY O 5818 3.756 7.318 7.967 0.0110 -0.1634 0.2260 + 157TYR N 5819 3.641 7.135 7.920 0.1384 0.4319 0.4434 + 157TYR HN 5820 3.606 7.044 7.940 1.3186 -0.6441 -1.9771 + 157TYR CA 5821 3.623 7.174 7.783 -0.0696 -0.5195 -0.5045 + 157TYR HA 5822 3.655 7.275 7.763 0.7700 -0.5664 0.4901 + 157TYR CB 5823 3.705 7.088 7.686 -0.2636 -0.6630 0.4240 + 157TYR HB1 5824 3.683 7.127 7.585 2.5222 1.0120 0.3631 + 157TYR HB2 5825 3.675 6.981 7.697 -0.3828 -0.6940 -0.1741 + 157TYR CG 5826 3.856 7.107 7.707 0.2739 -0.7487 -0.2979 + 157TYR CD1 5827 3.926 7.196 7.625 -0.0525 0.1457 0.2000 + 157TYR HD1 5828 3.883 7.253 7.545 1.8505 0.1687 -0.8735 + 157TYR CE1 5829 4.070 7.206 7.633 0.2199 -0.0898 -0.8786 + 157TYR HE1 5830 4.118 7.276 7.566 0.6265 -0.6238 -1.1548 + 157TYR CZ 5831 4.138 7.116 7.712 -0.2987 0.6345 -0.7759 + 157TYR OH 5832 4.270 7.138 7.743 0.3195 0.2632 -0.6631 + 157TYR HH 5833 4.281 7.234 7.745 0.2420 0.2680 1.0928 + 157TYR CD2 5834 3.931 7.019 7.786 0.1676 -0.1018 -0.0540 + 157TYR HD2 5835 3.868 6.948 7.837 0.6370 0.1200 0.8645 + 157TYR CE2 5836 4.069 7.013 7.777 -0.3047 0.7796 -0.0830 + 157TYR HE2 5837 4.128 6.953 7.846 1.6387 1.4677 -1.0658 + 157TYR C 5838 3.479 7.175 7.736 0.6546 0.0971 -0.4156 + 157TYR O 5839 3.403 7.080 7.761 -0.0416 -0.0355 -0.0688 + 158SER N 5840 3.434 7.288 7.685 0.3951 0.0792 0.6093 + 158SER HN 5841 3.499 7.360 7.664 -0.4101 0.1395 -1.9629 + 158SER CA 5842 3.303 7.304 7.621 0.5950 -0.1350 0.1102 + 158SER HA 5843 3.238 7.288 7.705 -0.6730 -1.8167 -1.1214 + 158SER CB 5844 3.281 7.451 7.587 -0.2242 0.5859 1.0164 + 158SER HB1 5845 3.370 7.502 7.629 1.1898 -0.8693 -0.1081 + 158SER HB2 5846 3.192 7.489 7.642 -0.7205 0.8491 0.0543 + 158SER OG 5847 3.272 7.478 7.442 0.2833 -0.1987 -0.3090 + 158SER HG1 5848 3.200 7.541 7.431 -0.3517 -0.3358 2.2734 + 158SER C 5849 3.267 7.203 7.512 1.1856 -0.6494 0.1733 + 158SER O 5850 3.353 7.144 7.444 0.9531 0.3100 0.0421 + 159THR N 5851 3.137 7.183 7.482 0.0522 0.2070 0.0972 + 159THR HN 5852 3.070 7.230 7.539 -0.8199 -2.6352 1.6238 + 159THR CA 5853 3.087 7.085 7.380 -0.6114 0.0421 0.2847 + 159THR HA 5854 3.159 7.004 7.380 -2.1327 -1.4601 -2.7944 + 159THR CB 5855 2.943 7.041 7.398 -0.4841 -0.6899 0.0661 + 159THR HB 5856 2.865 7.110 7.357 0.2167 -0.5471 -1.0693 + 159THR OG1 5857 2.916 7.021 7.541 -0.0189 0.0496 0.8178 + 159THR HG1 5858 2.821 7.029 7.552 -0.0023 1.3563 0.1436 + 159THR CG2 5859 2.929 6.908 7.329 0.1787 -0.5526 0.5085 + 159THR HG21 5860 2.826 6.870 7.344 -1.4120 2.1361 -2.4589 + 159THR HG22 5861 3.011 6.842 7.364 1.6500 0.1415 -1.4686 + 159THR HG23 5862 2.942 6.919 7.219 2.6780 -1.4728 0.6434 + 159THR C 5863 3.096 7.144 7.238 -0.1146 -0.1404 -0.0337 + 159THR O 5864 3.115 7.079 7.135 -0.1835 -0.0434 -0.1385 + 160GLY N 5865 3.093 7.279 7.239 0.4692 0.3661 -0.3487 + 160GLY HN 5866 3.068 7.324 7.324 -2.8982 -1.7860 -0.0443 + 160GLY CA 5867 3.106 7.361 7.126 0.5757 -0.1829 0.6952 + 160GLY HA1 5868 3.063 7.458 7.148 -0.0398 -0.1098 -0.7112 + 160GLY HA2 5869 3.044 7.318 7.049 0.0294 0.3972 0.7967 + 160GLY C 5870 3.247 7.365 7.082 0.0842 -0.6507 0.6110 + 160GLY O 5871 3.284 7.350 6.966 -0.1618 -0.1116 0.3433 + 161THR N 5872 3.336 7.393 7.178 0.2123 0.1535 0.2294 + 161THR HN 5873 3.311 7.422 7.270 1.5339 1.2333 0.2846 + 161THR CA 5874 3.479 7.374 7.163 -0.4435 -0.6711 0.2345 + 161THR HA 5875 3.515 7.447 7.091 -1.5393 -1.8129 -1.5238 + 161THR CB 5876 3.552 7.395 7.285 -0.1589 -0.8379 0.8066 + 161THR HB 5877 3.514 7.324 7.362 -1.2281 -1.0793 0.0733 + 161THR OG1 5878 3.527 7.528 7.332 0.0733 0.7388 0.0530 + 161THR HG1 5879 3.439 7.510 7.365 -0.6993 -0.0802 -2.2903 + 161THR CG2 5880 3.705 7.383 7.287 0.3644 -0.1174 -0.3567 + 161THR HG21 5881 3.749 7.365 7.387 2.1162 -1.1365 -1.2605 + 161THR HG22 5882 3.748 7.478 7.247 -0.1362 0.1847 -0.1902 + 161THR HG23 5883 3.748 7.291 7.241 -0.3994 -0.7240 0.1248 + 161THR C 5884 3.514 7.236 7.107 0.1837 0.5103 -0.7114 + 161THR O 5885 3.596 7.221 7.014 0.1442 0.3806 0.1680 + 162ALA N 5886 3.452 7.127 7.164 -0.5859 0.3190 -0.4922 + 162ALA HN 5887 3.407 7.140 7.252 -0.2808 -1.7062 0.0208 + 162ALA CA 5888 3.479 6.993 7.117 0.3509 -0.5414 -1.1030 + 162ALA HA 5889 3.585 6.977 7.121 0.2517 -1.5914 -2.0793 + 162ALA CB 5890 3.396 6.900 7.209 -0.3566 0.1487 0.0996 + 162ALA HB1 5891 3.420 6.795 7.182 -1.1393 -0.1583 0.5599 + 162ALA HB2 5892 3.286 6.905 7.189 0.0235 -0.0587 -2.4250 + 162ALA HB3 5893 3.416 6.925 7.315 -1.0149 -1.0345 0.5251 + 162ALA C 5894 3.443 6.966 6.975 -0.0353 0.2972 -0.0136 + 162ALA O 5895 3.525 6.910 6.901 -0.4565 -0.1473 -0.2279 + 163VAL N 5896 3.321 7.010 6.933 0.1023 -0.1760 -0.3540 + 163VAL HN 5897 3.264 7.044 7.007 0.5207 -0.9137 0.3287 + 163VAL CA 5898 3.273 7.014 6.795 0.0776 -0.4265 -0.2326 + 163VAL HA 5899 3.272 6.915 6.752 1.1203 -1.0050 1.0209 + 163VAL CB 5900 3.125 7.080 6.784 0.5752 0.5092 0.6467 + 163VAL HB 5901 3.118 7.174 6.841 -2.3334 0.1824 0.9927 + 163VAL CG1 5902 3.099 7.119 6.642 0.3419 0.9160 -0.0542 + 163VAL HG11 5903 2.992 7.144 6.628 0.6287 1.3776 -1.5919 + 163VAL HG12 5904 3.118 7.026 6.584 -1.5847 -0.4755 1.3834 + 163VAL HG13 5905 3.160 7.200 6.598 -1.1578 0.7059 -2.7105 + 163VAL CG2 5906 3.026 6.978 6.834 0.8676 0.2063 -0.5799 + 163VAL HG21 5907 3.047 6.882 6.783 -0.8064 0.9537 -2.8565 + 163VAL HG22 5908 2.920 7.012 6.833 0.7557 -0.1556 -1.3116 + 163VAL HG23 5909 3.050 6.961 6.941 -2.3689 -0.3464 0.1880 + 163VAL C 5910 3.367 7.090 6.708 0.4846 -0.1130 0.3681 + 163VAL O 5911 3.401 7.041 6.602 -0.1920 0.1363 -0.0435 + 164GLY N 5912 3.416 7.207 6.756 0.5123 -0.1164 0.4262 + 164GLY HN 5913 3.388 7.243 6.845 -0.8293 -1.2270 0.4992 + 164GLY CA 5914 3.504 7.296 6.678 0.8816 -0.6223 0.4636 + 164GLY HA1 5915 3.539 7.381 6.733 0.0793 -1.1660 1.8574 + 164GLY HA2 5916 3.449 7.312 6.586 0.0172 1.3141 1.2822 + 164GLY C 5917 3.634 7.221 6.648 0.3390 -0.1403 -0.4935 + 164GLY O 5918 3.676 7.223 6.535 0.5891 0.1362 -0.3234 + 165ALA N 5919 3.692 7.152 6.748 1.0037 -0.0871 0.2044 + 165ALA HN 5920 3.658 7.156 6.841 0.5411 0.7471 0.0057 + 165ALA CA 5921 3.814 7.077 6.738 -0.1044 -0.0196 -0.1036 + 165ALA HA 5922 3.891 7.149 6.716 -0.3626 0.7728 1.3825 + 165ALA CB 5923 3.850 7.012 6.869 0.4985 -0.4308 -0.1224 + 165ALA HB1 5924 3.853 7.090 6.949 1.3423 1.6958 -2.1120 + 165ALA HB2 5925 3.946 6.956 6.867 0.6635 -0.1939 0.6499 + 165ALA HB3 5926 3.770 6.938 6.891 -1.6904 2.2698 1.6384 + 165ALA C 5927 3.817 6.977 6.634 0.2658 0.1845 0.2126 + 165ALA O 5928 3.920 6.972 6.558 0.6987 0.3525 0.3861 + 166GLU N 5929 3.711 6.895 6.620 -0.9318 0.3346 -0.5537 + 166GLU HN 5930 3.640 6.902 6.690 1.2639 -2.1014 2.1694 + 166GLU CA 5931 3.693 6.797 6.519 0.0859 -0.4893 1.0496 + 166GLU HA 5932 3.789 6.749 6.512 1.1675 1.3585 2.2998 + 166GLU CB 5933 3.576 6.707 6.573 -0.2387 0.7262 -0.2116 + 166GLU HB1 5934 3.533 6.647 6.490 2.9406 1.6580 -2.7632 + 166GLU HB2 5935 3.497 6.776 6.609 -0.0158 0.6000 0.5378 + 166GLU CG 5936 3.609 6.619 6.702 -0.1051 -0.1107 1.0341 + 166GLU HG1 5937 3.509 6.575 6.721 -1.3608 1.1360 -2.0493 + 166GLU HG2 5938 3.656 6.682 6.781 1.6924 -0.1587 0.0355 + 166GLU CD 5939 3.693 6.489 6.670 0.2890 -0.1446 -0.6302 + 166GLU OE1 5940 3.668 6.428 6.562 -0.0817 -0.0895 -0.0318 + 166GLU OE2 5941 3.770 6.441 6.753 0.4192 0.4865 0.1861 + 166GLU C 5942 3.666 6.852 6.383 0.0990 -0.4574 -0.1097 + 166GLU O 5943 3.710 6.804 6.284 0.1737 0.6839 0.3657 + 167ILE N 5944 3.600 6.972 6.373 -0.6326 -0.5493 0.1910 + 167ILE HN 5945 3.554 7.015 6.450 -0.1188 -1.4113 0.9908 + 167ILE CA 5946 3.593 7.053 6.244 -0.0819 0.2306 -0.4910 + 167ILE HA 5947 3.551 6.989 6.168 0.3393 -1.0441 0.3047 + 167ILE CB 5948 3.508 7.180 6.248 0.1343 0.0394 -0.1773 + 167ILE HB 5949 3.535 7.248 6.331 -2.8808 0.8094 0.3052 + 167ILE CG2 5950 3.513 7.272 6.121 -0.2647 -0.5171 0.4728 + 167ILE HG21 5951 3.449 7.361 6.141 -0.7609 -1.0721 1.3915 + 167ILE HG22 5952 3.460 7.222 6.037 -1.2248 0.4575 0.4767 + 167ILE HG23 5953 3.615 7.308 6.093 -0.3720 0.7644 1.6295 + 167ILE CG1 5954 3.358 7.134 6.259 -0.5248 0.1164 -0.1884 + 167ILE HG11 5955 3.367 7.048 6.329 -0.9841 -0.4804 -0.8554 + 167ILE HG12 5956 3.315 7.108 6.160 2.6834 -1.0753 -1.4078 + 167ILE CD 5957 3.265 7.235 6.323 -0.9894 -0.7124 -0.3663 + 167ILE HD1 5958 3.163 7.193 6.312 -0.8277 -1.7165 1.6372 + 167ILE HD2 5959 3.270 7.335 6.274 -0.2624 -0.4012 0.3205 + 167ILE HD3 5960 3.289 7.256 6.429 1.7124 -0.5105 -0.9550 + 167ILE C 5961 3.727 7.078 6.180 -1.3220 -0.4333 -0.2520 + 167ILE O 5962 3.750 7.060 6.060 -0.4279 0.3184 -0.3403 + 168ILE N 5963 3.823 7.123 6.264 0.1399 0.4706 -0.7056 + 168ILE HN 5964 3.799 7.143 6.359 0.1266 -0.1913 -0.5643 + 168ILE CA 5965 3.953 7.178 6.210 0.1609 0.5356 0.3605 + 168ILE HA 5966 3.921 7.210 6.113 -1.6081 0.6110 0.9412 + 168ILE CB 5967 4.010 7.292 6.292 0.3759 -0.3332 -0.3357 + 168ILE HB 5968 3.934 7.372 6.303 1.0191 0.2326 0.0835 + 168ILE CG2 5969 4.039 7.249 6.435 -0.0479 -0.3318 0.2835 + 168ILE HG21 5970 4.115 7.315 6.483 0.1518 1.0153 -1.7461 + 168ILE HG22 5971 4.087 7.149 6.436 1.9668 0.5784 -0.1658 + 168ILE HG23 5972 3.947 7.241 6.496 -0.0276 -0.7291 0.2633 + 168ILE CG1 5973 4.141 7.354 6.228 0.8260 -0.4727 0.2805 + 168ILE HG11 5974 4.192 7.261 6.194 -0.2775 -0.7693 -0.6288 + 168ILE HG12 5975 4.198 7.406 6.307 0.2295 0.1617 0.3007 + 168ILE CD 5976 4.124 7.453 6.118 -0.1533 -0.7504 -0.1215 + 168ILE HD1 5977 4.080 7.551 6.147 -1.7216 -0.6949 -2.3990 + 168ILE HD2 5978 4.044 7.412 6.053 1.8590 -4.5233 -0.5176 + 168ILE HD3 5979 4.216 7.473 6.059 -0.3897 2.5073 0.4362 + 168ILE C 5980 4.043 7.059 6.191 -0.6904 0.2449 -0.5067 + 168ILE O 5981 4.137 7.060 6.108 -0.0044 0.4825 -0.4958 + 169GLY N 5982 4.023 6.953 6.272 -0.1369 0.0647 0.2820 + 169GLY HN 5983 3.959 6.953 6.348 0.2451 -0.1611 0.6116 + 169GLY CA 5984 4.094 6.827 6.259 0.3745 -0.6024 -0.5133 + 169GLY HA1 5985 4.045 6.770 6.337 1.5738 0.2090 0.8832 + 169GLY HA2 5986 4.202 6.832 6.268 0.3814 0.4164 -1.0523 + 169GLY C 5987 4.072 6.748 6.137 -0.8456 0.1393 -0.0559 + 169GLY O 5988 4.160 6.721 6.053 0.3877 -0.3131 0.3656 + 170THR N 5989 3.945 6.732 6.109 -0.1132 0.3785 0.2505 + 170THR HN 5990 3.879 6.749 6.181 -0.8422 1.7153 -0.6885 + 170THR CA 5991 3.898 6.684 5.978 -0.0745 -0.3732 0.1378 + 170THR HA 5992 3.946 6.590 5.954 0.2851 0.1379 -1.2569 + 170THR CB 5993 3.753 6.661 5.988 0.5097 -0.1538 -0.0946 + 170THR HB 5994 3.695 6.755 5.981 1.5485 0.5695 0.6212 + 170THR OG1 5995 3.724 6.592 6.109 -0.7203 -0.5377 -0.5848 + 170THR HG1 5996 3.693 6.656 6.174 0.4656 2.6406 -2.8781 + 170THR CG2 5997 3.706 6.561 5.881 0.4668 1.0239 0.3094 + 170THR HG21 5998 3.706 6.610 5.781 -0.1855 0.9723 0.2787 + 170THR HG22 5999 3.599 6.531 5.891 0.9019 -0.0890 1.8852 + 170THR HG23 6000 3.758 6.463 5.872 -2.7103 -0.7119 -1.0461 + 170THR C 6001 3.929 6.779 5.862 -0.2932 0.5132 1.0025 + 170THR O 6002 3.954 6.730 5.750 -0.3847 0.1843 0.0026 + 171PHE N 6003 3.929 6.920 5.878 -0.7967 0.1106 -0.0326 + 171PHE HN 6004 3.904 6.964 5.964 1.0706 -1.1147 1.2158 + 171PHE CA 6005 3.978 7.007 5.771 0.2395 -0.0186 0.3538 + 171PHE HA 6006 3.907 6.997 5.690 0.3506 -1.4643 0.4170 + 171PHE CB 6007 3.985 7.152 5.813 -0.1635 -0.7478 0.0487 + 171PHE HB1 6008 4.057 7.166 5.896 -0.3833 1.8407 -0.1253 + 171PHE HB2 6009 3.887 7.190 5.850 1.2849 0.5911 2.8096 + 171PHE CG 6010 4.027 7.256 5.705 -0.4168 0.6196 -0.4928 + 171PHE CD1 6011 3.941 7.309 5.616 0.1258 0.1822 0.3247 + 171PHE HD1 6012 3.836 7.284 5.618 0.2162 -0.1780 0.6035 + 171PHE CE1 6013 3.984 7.415 5.529 -0.2121 0.2565 0.3061 + 171PHE HE1 6014 3.920 7.447 5.448 1.4215 -1.7667 -1.9169 + 171PHE CZ 6015 4.118 7.460 5.537 0.2877 0.3856 0.9368 + 171PHE HZ 6016 4.155 7.545 5.482 0.0707 0.9711 1.6719 + 171PHE CD2 6017 4.162 7.293 5.703 0.1303 0.0420 0.2079 + 171PHE HD2 6018 4.235 7.257 5.774 0.4087 0.4230 0.1144 + 171PHE CE2 6019 4.203 7.396 5.623 0.1888 0.0819 0.5614 + 171PHE HE2 6020 4.304 7.434 5.623 -0.1686 1.0939 -0.5201 + 171PHE C 6021 4.121 6.973 5.721 -0.1903 0.3665 -0.1343 + 171PHE O 6022 4.149 6.962 5.605 0.4540 -0.0970 0.0643 + 172VAL N 6023 4.208 6.949 5.819 -0.2136 0.6829 0.1355 + 172VAL HN 6024 4.187 6.953 5.917 2.1551 0.9563 0.6943 + 172VAL CA 6025 4.352 6.927 5.786 0.5490 -0.5168 -0.2363 + 172VAL HA 6026 4.387 7.000 5.714 1.7624 -0.6860 0.1553 + 172VAL CB 6027 4.431 6.917 5.916 -0.1965 -0.6165 0.1758 + 172VAL HB 6028 4.375 6.853 5.987 -2.3597 -0.1566 -1.0151 + 172VAL CG1 6029 4.573 6.860 5.900 0.3193 0.0224 -0.8315 + 172VAL HG11 6030 4.629 6.875 5.995 -1.0663 2.2367 -0.3055 + 172VAL HG12 6031 4.630 6.911 5.820 -1.0807 1.7091 -0.8077 + 172VAL HG13 6032 4.567 6.753 5.871 -1.4923 -0.0126 -0.4468 + 172VAL CG2 6033 4.447 7.059 5.979 -0.0199 0.0696 -0.1123 + 172VAL HG21 6034 4.517 7.061 6.065 -0.2480 0.4896 0.0714 + 172VAL HG22 6035 4.354 7.105 6.021 -0.1594 -2.1321 2.2384 + 172VAL HG23 6036 4.499 7.118 5.901 -0.6047 -1.9509 -2.1367 + 172VAL C 6037 4.372 6.800 5.698 -0.4990 -0.2855 -0.4768 + 172VAL O 6038 4.433 6.803 5.588 0.5857 -0.0235 0.2980 + 173LEU N 6039 4.320 6.688 5.753 -0.9071 -0.6866 0.5605 + 173LEU HN 6040 4.278 6.698 5.843 0.9930 0.2416 1.3912 + 173LEU CA 6041 4.303 6.566 5.685 0.4402 0.1436 0.1906 + 173LEU HA 6042 4.401 6.521 5.682 -0.1084 -1.0974 0.1863 + 173LEU CB 6043 4.222 6.468 5.771 0.8958 -0.3223 -0.6899 + 173LEU HB1 6044 4.121 6.511 5.792 0.2779 -1.5655 -1.0488 + 173LEU HB2 6045 4.277 6.444 5.864 1.6828 1.1543 -0.7523 + 173LEU CG 6046 4.205 6.320 5.711 0.4212 0.0304 0.2661 + 173LEU HG 6047 4.134 6.324 5.625 -0.4527 0.6020 0.9992 + 173LEU CD1 6048 4.341 6.266 5.653 -0.0405 0.0760 -0.3458 + 173LEU HD11 6049 4.334 6.160 5.620 -0.0741 0.6951 -2.5298 + 173LEU HD12 6050 4.419 6.273 5.731 -0.0790 1.9358 -0.4334 + 173LEU HD13 6051 4.383 6.326 5.569 -0.4967 0.6249 -0.1947 + 173LEU CD2 6052 4.153 6.230 5.821 -0.5928 0.2337 -0.1469 + 173LEU HD21 6053 4.053 6.262 5.855 -0.8403 -0.5206 -0.1687 + 173LEU HD22 6054 4.222 6.221 5.908 -0.9080 0.0265 0.0806 + 173LEU HD23 6055 4.140 6.133 5.769 1.4226 0.5482 -1.3593 + 173LEU C 6056 4.237 6.579 5.543 -0.5266 -0.5892 -0.7904 + 173LEU O 6057 4.291 6.524 5.441 -0.3067 -0.3087 -0.0002 + 174VAL N 6058 4.121 6.646 5.523 0.3491 0.1165 -0.6402 + 174VAL HN 6059 4.070 6.685 5.600 0.1849 0.9920 -1.1833 + 174VAL CA 6060 4.050 6.631 5.402 0.0763 -0.1105 0.2251 + 174VAL HA 6061 4.061 6.529 5.371 -4.5559 -0.8365 0.2827 + 174VAL CB 6062 3.895 6.645 5.429 0.0477 0.5860 0.0931 + 174VAL HB 6063 3.865 6.732 5.491 -0.2886 -0.0453 0.8300 + 174VAL CG1 6064 3.810 6.635 5.299 -0.0257 -0.2092 0.5084 + 174VAL HG11 6065 3.701 6.624 5.313 0.0511 1.3630 2.8269 + 174VAL HG12 6066 3.831 6.544 5.239 -3.3958 -0.1203 -0.9919 + 174VAL HG13 6067 3.820 6.729 5.241 -1.2265 0.2390 1.0013 + 174VAL CG2 6068 3.850 6.529 5.520 0.1436 -0.6007 0.5369 + 174VAL HG21 6069 3.873 6.437 5.463 -1.1879 -0.6297 -0.0034 + 174VAL HG22 6070 3.743 6.529 5.549 -0.1011 -1.0838 -0.3035 + 174VAL HG23 6071 3.917 6.526 5.608 -0.3175 1.3593 1.0154 + 174VAL C 6072 4.106 6.724 5.299 -0.6154 0.7842 0.5986 + 174VAL O 6073 4.109 6.690 5.179 -0.0374 -0.2984 -0.1176 + 175TYR N 6074 4.159 6.837 5.338 0.1071 0.4215 -0.2650 + 175TYR HN 6075 4.153 6.861 5.435 -0.6032 -2.0771 0.3818 + 175TYR CA 6076 4.242 6.921 5.248 -0.6045 0.1062 -0.3001 + 175TYR HA 6077 4.173 6.937 5.167 -0.2715 -1.5976 -0.9533 + 175TYR CB 6078 4.287 7.047 5.328 -0.4091 0.6654 0.3050 + 175TYR HB1 6079 4.346 7.000 5.410 1.1458 -1.5826 -1.9550 + 175TYR HB2 6080 4.209 7.111 5.375 -1.6019 0.9769 -1.9882 + 175TYR CG 6081 4.390 7.137 5.264 0.2097 0.5469 -0.4245 + 175TYR CD1 6082 4.388 7.155 5.119 -0.3395 -0.8497 -0.3526 + 175TYR HD1 6083 4.312 7.106 5.060 0.1478 -0.5048 -1.2927 + 175TYR CE1 6084 4.484 7.245 5.060 -0.8809 0.0656 -0.1982 + 175TYR HE1 6085 4.489 7.250 4.952 1.4325 -0.7955 -0.1878 + 175TYR CZ 6086 4.579 7.316 5.139 0.0767 0.6755 0.0514 + 175TYR OH 6087 4.660 7.417 5.085 0.0325 0.9167 0.5696 + 175TYR HH 6088 4.683 7.394 4.995 2.0739 0.7822 1.0573 + 175TYR CD2 6089 4.491 7.210 5.338 -0.0564 -0.1439 -0.1398 + 175TYR HD2 6090 4.486 7.193 5.445 0.0675 -1.2682 -0.3025 + 175TYR CE2 6091 4.579 7.296 5.279 0.3479 0.3832 -0.0740 + 175TYR HE2 6092 4.657 7.344 5.335 -1.0758 3.2627 -0.3579 + 175TYR C 6093 4.374 6.839 5.195 -0.2381 0.2383 -0.0662 + 175TYR O 6094 4.405 6.847 5.076 -0.1881 -0.0952 -0.1372 + 176THR N 6095 4.447 6.760 5.280 0.3618 0.2366 0.4088 + 176THR HN 6096 4.432 6.746 5.378 -1.1674 0.7910 0.2805 + 176THR CA 6097 4.541 6.660 5.227 0.7713 0.9064 0.1091 + 176THR HA 6098 4.613 6.716 5.168 0.9623 0.8776 0.3164 + 176THR CB 6099 4.611 6.582 5.345 0.4141 0.2875 -0.0138 + 176THR HB 6100 4.532 6.523 5.395 0.4540 -0.8727 -1.2595 + 176THR OG1 6101 4.660 6.670 5.443 0.4067 0.7432 0.6853 + 176THR HG1 6102 4.589 6.734 5.451 0.8664 1.4420 -0.5569 + 176THR CG2 6103 4.723 6.491 5.296 0.1593 0.7807 -0.2783 + 176THR HG21 6104 4.669 6.414 5.237 0.8910 -0.9069 1.1252 + 176THR HG22 6105 4.783 6.436 5.372 0.3344 2.2706 0.6998 + 176THR HG23 6106 4.792 6.545 5.228 3.1265 -0.0871 1.8359 + 176THR C 6107 4.482 6.550 5.137 0.2385 0.0576 0.5042 + 176THR O 6108 4.549 6.521 5.035 0.0043 0.5846 -0.0574 + 177VAL N 6109 4.352 6.501 5.159 0.6856 -0.3928 0.0606 + 177VAL HN 6110 4.302 6.533 5.239 0.0649 1.8748 -1.1453 + 177VAL CA 6111 4.285 6.405 5.076 -0.3695 0.6754 -0.4743 + 177VAL HA 6112 4.336 6.311 5.059 -2.0363 -0.2323 -0.6838 + 177VAL CB 6113 4.153 6.360 5.138 -0.1825 0.4308 -0.6236 + 177VAL HB 6114 4.104 6.454 5.171 -0.4488 -0.0731 0.4792 + 177VAL CG1 6115 4.050 6.296 5.041 0.5273 -0.2885 -0.3820 + 177VAL HG11 6116 3.995 6.380 4.993 -1.5825 -0.6511 1.2625 + 177VAL HG12 6117 3.972 6.229 5.082 -0.0606 -1.8265 -3.7002 + 177VAL HG13 6118 4.104 6.246 4.958 -0.0744 -1.0884 -0.2931 + 177VAL CG2 6119 4.186 6.272 5.262 -0.0986 -0.5534 -0.2108 + 177VAL HG21 6120 4.236 6.179 5.227 1.1953 1.0084 -2.8390 + 177VAL HG22 6121 4.099 6.256 5.330 1.1693 -2.7386 0.9821 + 177VAL HG23 6122 4.252 6.322 5.336 -0.8026 -0.2339 0.2239 + 177VAL C 6123 4.261 6.468 4.937 0.0914 -0.2976 -1.1705 + 177VAL O 6124 4.282 6.410 4.830 -0.7997 -0.3671 -0.1052 + 178PHE N 6125 4.215 6.598 4.937 -0.0682 -0.0939 -0.2529 + 178PHE HN 6126 4.192 6.644 5.023 3.0936 -0.4338 0.9067 + 178PHE CA 6127 4.181 6.664 4.811 0.3650 -0.1866 -0.1906 + 178PHE HA 6128 4.125 6.589 4.757 -0.4332 -1.4652 2.2647 + 178PHE CB 6129 4.100 6.800 4.837 0.5102 -0.2728 0.4023 + 178PHE HB1 6130 4.098 6.865 4.746 -0.2399 0.1151 0.6872 + 178PHE HB2 6131 4.154 6.860 4.913 0.5715 0.6104 -0.3132 + 178PHE CG 6132 3.956 6.787 4.869 -0.0487 0.1158 0.2383 + 178PHE CD1 6133 3.865 6.709 4.788 -0.5623 0.3093 -0.1136 + 178PHE HD1 6134 3.893 6.680 4.688 -4.2938 -0.0606 -1.2012 + 178PHE CE1 6135 3.728 6.694 4.816 0.0739 0.3545 -1.2876 + 178PHE HE1 6136 3.660 6.638 4.753 0.3658 -0.2095 -1.1065 + 178PHE CZ 6137 3.686 6.762 4.935 0.4878 0.6182 0.3051 + 178PHE HZ 6138 3.585 6.746 4.970 0.8029 -0.1156 0.9175 + 178PHE CD2 6139 3.911 6.853 4.983 0.4659 0.7688 0.0793 + 178PHE HD2 6140 3.982 6.908 5.042 2.8287 -1.4193 -0.5256 + 178PHE CE2 6141 3.778 6.838 5.022 0.6875 -1.1517 -0.1583 + 178PHE HE2 6142 3.728 6.888 5.104 -0.4246 -0.4830 -1.1978 + 178PHE C 6143 4.305 6.693 4.732 -0.6708 0.1063 0.6042 + 178PHE O 6144 4.317 6.670 4.609 0.5631 -0.1027 -0.1562 + 179SER N 6145 4.416 6.738 4.802 -0.1956 -0.7199 0.5087 + 179SER HN 6146 4.402 6.758 4.899 -2.2564 2.2767 -0.2767 + 179SER CA 6147 4.547 6.740 4.741 -0.1226 -0.2375 -0.2669 + 179SER HA 6148 4.563 6.812 4.662 -0.3041 -0.3657 -0.4203 + 179SER CB 6149 4.654 6.788 4.841 -0.4383 -0.3749 -0.2541 + 179SER HB1 6150 4.754 6.790 4.793 -0.1619 -0.2568 0.3154 + 179SER HB2 6151 4.655 6.710 4.920 2.9581 -0.1991 -0.0072 + 179SER OG 6152 4.622 6.924 4.879 0.3449 -0.2764 0.1071 + 179SER HG1 6153 4.569 6.922 4.959 -0.8690 0.0010 -0.6618 + 179SER C 6154 4.602 6.613 4.680 0.6486 0.7323 -0.4005 + 179SER O 6155 4.662 6.599 4.578 -0.4580 0.2461 0.9653 + 180ALA N 6156 4.570 6.497 4.743 0.0940 0.2767 0.2261 + 180ALA HN 6157 4.520 6.493 4.830 -0.4523 -2.0949 -0.1173 + 180ALA CA 6158 4.625 6.373 4.703 -0.6246 0.5218 1.0095 + 180ALA HA 6159 4.721 6.393 4.657 -0.3727 -2.0301 0.2702 + 180ALA CB 6160 4.650 6.283 4.825 0.0693 -0.0881 -0.2365 + 180ALA HB1 6161 4.552 6.255 4.870 -0.0534 0.2780 -0.2722 + 180ALA HB2 6162 4.698 6.354 4.896 -0.5629 -0.0734 0.1852 + 180ALA HB3 6163 4.706 6.192 4.793 0.4949 0.4213 -0.9899 + 180ALA C 6164 4.550 6.292 4.607 -0.6273 0.8943 0.8164 + 180ALA O 6165 4.612 6.197 4.559 0.9595 0.1545 -0.1404 + 181THR N 6166 4.417 6.318 4.573 0.2515 -0.5428 -0.0408 + 181THR HN 6167 4.357 6.369 4.634 -1.1757 -0.5993 -1.3406 + 181THR CA 6168 4.348 6.251 4.461 0.8292 0.1208 0.0838 + 181THR HA 6169 4.350 6.143 4.470 -3.6362 -0.2702 -1.2807 + 181THR CB 6170 4.196 6.290 4.463 -0.0837 -0.2015 -0.2081 + 181THR HB 6171 4.153 6.256 4.366 2.7373 -0.7399 -1.3800 + 181THR OG1 6172 4.174 6.436 4.458 -0.1036 0.8024 -0.4874 + 181THR HG1 6173 4.255 6.470 4.418 0.5214 2.3644 1.8837 + 181THR CG2 6174 4.120 6.236 4.584 0.8692 -0.1193 -0.3189 + 181THR HG21 6175 4.019 6.281 4.594 1.2972 0.7285 0.3248 + 181THR HG22 6176 4.167 6.272 4.678 1.1238 0.4326 -0.6488 + 181THR HG23 6177 4.112 6.125 4.586 -0.7726 -0.0246 -0.2361 + 181THR C 6178 4.404 6.271 4.320 0.1074 -0.5186 0.0759 + 181THR O 6179 4.421 6.393 4.287 0.2360 0.5269 0.1585 + 182ASP N 6180 4.442 6.169 4.248 -0.0159 0.0951 -0.1879 + 182ASP HN 6181 4.439 6.081 4.295 0.5535 -0.1432 -0.5953 + 182ASP CA 6182 4.511 6.174 4.118 0.8474 0.1872 0.3336 + 182ASP HA 6183 4.607 6.222 4.125 0.0996 1.9408 -0.8146 + 182ASP CB 6184 4.549 6.040 4.057 -0.2134 -0.4646 0.1582 + 182ASP HB1 6185 4.465 5.992 4.003 2.5191 -2.6284 -2.4639 + 182ASP HB2 6186 4.594 5.975 4.134 0.9205 -0.8547 -0.8159 + 182ASP CG 6187 4.658 6.046 3.953 -0.1988 0.1948 0.2167 + 182ASP OD1 6188 4.777 6.072 3.990 -0.0762 -0.2763 0.1966 + 182ASP OD2 6189 4.628 6.063 3.829 0.0800 0.4415 0.4525 + 182ASP C 6190 4.437 6.257 4.016 -0.1688 -0.0557 -0.0726 + 182ASP O 6191 4.318 6.233 3.990 0.1168 0.1708 0.2849 + 183PRO N 6192 4.485 6.365 3.953 -0.1718 -0.0824 0.1405 + 183PRO CD 6193 4.609 6.433 3.995 -0.2360 0.1906 -0.4409 + 183PRO HD1 6194 4.696 6.399 3.935 -0.7319 -0.8446 -0.6135 + 183PRO HD2 6195 4.624 6.423 4.105 -1.3309 1.4492 -0.1520 + 183PRO CA 6196 4.410 6.439 3.849 0.2179 0.2690 0.1401 + 183PRO HA 6197 4.312 6.458 3.890 -0.5341 0.8210 -1.8134 + 183PRO CB 6198 4.491 6.562 3.827 0.1273 0.7970 -0.1714 + 183PRO HB1 6199 4.423 6.650 3.816 -2.6206 -1.2374 -0.5945 + 183PRO HB2 6200 4.549 6.559 3.733 -0.5081 0.0748 -0.5491 + 183PRO CG 6201 4.574 6.577 3.946 0.0621 -0.0655 0.4697 + 183PRO HG1 6202 4.663 6.644 3.942 -1.7347 2.4164 -0.7118 + 183PRO HG2 6203 4.515 6.621 4.029 1.7353 -0.8534 2.1533 + 183PRO C 6204 4.381 6.363 3.717 -0.1897 -0.1139 -0.1612 + 183PRO O 6205 4.319 6.418 3.622 0.1288 -0.4328 0.2929 + 184LYS N 6206 4.440 6.238 3.693 0.6618 -0.0498 -0.2091 + 184LYS HN 6207 4.513 6.201 3.751 1.9052 -0.6563 -2.0354 + 184LYS CA 6208 4.399 6.151 3.581 0.5288 0.3205 0.1002 + 184LYS HA 6209 4.326 6.201 3.519 -0.1373 -0.1596 0.4823 + 184LYS CB 6210 4.527 6.134 3.503 0.8128 0.2758 0.1994 + 184LYS HB1 6211 4.504 6.087 3.405 0.9025 3.5447 -1.5540 + 184LYS HB2 6212 4.600 6.061 3.542 0.3598 -0.0784 0.3964 + 184LYS CG 6213 4.596 6.270 3.456 0.1916 0.1781 0.2033 + 184LYS HG1 6214 4.625 6.324 3.548 -2.0858 1.2480 0.3626 + 184LYS HG2 6215 4.524 6.335 3.402 -0.9063 -0.8529 0.3740 + 184LYS CD 6216 4.716 6.249 3.360 0.0286 0.1433 -0.5377 + 184LYS HD1 6217 4.680 6.178 3.283 2.0648 -0.2185 -1.2276 + 184LYS HD2 6218 4.802 6.202 3.412 -0.4585 -1.5377 -1.1634 + 184LYS CE 6219 4.769 6.377 3.294 -0.3515 -0.9797 0.1994 + 184LYS HE1 6220 4.794 6.459 3.365 -0.8883 -0.3813 -0.2926 + 184LYS HE2 6221 4.687 6.415 3.229 -0.5663 -2.2551 -0.3019 + 184LYS NZ 6222 4.892 6.354 3.218 1.0452 -0.0357 0.0890 + 184LYS HZ1 6223 4.951 6.437 3.198 2.7910 -1.1021 0.6379 + 184LYS HZ2 6224 4.864 6.311 3.128 0.3876 -2.2131 1.2439 + 184LYS HZ3 6225 4.948 6.291 3.279 -1.6858 -1.8430 0.9113 + 184LYS C 6226 4.345 6.013 3.628 -0.0563 -0.5220 1.2100 + 184LYS O 6227 4.233 5.978 3.587 -0.1977 -0.0024 -0.1240 + 185ARG N 6228 4.423 5.939 3.713 0.9015 0.6411 0.2692 + 185ARG HN 6229 4.495 5.983 3.766 1.5067 -1.0083 0.8705 + 185ARG CA 6230 4.404 5.790 3.730 -0.4724 0.1453 -0.8508 + 185ARG HA 6231 4.373 5.752 3.634 0.2984 0.1221 -1.0946 + 185ARG CB 6232 4.540 5.730 3.774 -0.3817 0.1867 -0.3070 + 185ARG HB1 6233 4.525 5.622 3.793 -0.7275 0.0662 -1.2302 + 185ARG HB2 6234 4.578 5.775 3.868 -2.6504 2.5800 -0.4097 + 185ARG CG 6235 4.642 5.747 3.660 0.1771 -0.0772 -0.6987 + 185ARG HG1 6236 4.649 5.852 3.623 -0.2305 -0.0496 -0.6924 + 185ARG HG2 6237 4.601 5.697 3.570 0.2330 0.7706 -1.2115 + 185ARG CD 6238 4.782 5.693 3.689 0.1070 -0.5752 0.3879 + 185ARG HD1 6239 4.848 5.695 3.599 1.5102 3.0615 1.2959 + 185ARG HD2 6240 4.778 5.594 3.738 0.2134 -0.3286 0.8979 + 185ARG NE 6241 4.853 5.788 3.785 0.7224 0.0184 0.6274 + 185ARG HE 6242 4.797 5.866 3.811 -0.4279 -0.2372 -0.9912 + 185ARG CZ 6243 4.978 5.793 3.820 0.5072 -0.1378 0.4639 + 185ARG NH1 6244 5.069 5.702 3.802 0.6176 0.7258 -0.0919 + 185ARG HH11 6245 5.053 5.613 3.760 2.8709 -0.1838 0.8379 + 185ARG HH12 6246 5.161 5.731 3.828 0.4545 0.0779 1.3232 + 185ARG NH2 6247 5.007 5.900 3.895 0.2417 0.5814 0.1043 + 185ARG HH21 6248 5.103 5.914 3.918 0.1776 0.3167 0.5550 + 185ARG HH22 6249 4.949 5.977 3.870 0.8914 0.9459 -0.2609 + 185ARG C 6250 4.301 5.753 3.842 -0.1153 0.2214 -0.5887 + 185ARG O 6251 4.288 5.819 3.948 -1.0842 0.7515 0.3176 + 186SER N 6252 4.222 5.644 3.812 -0.2114 0.0644 -0.1771 + 186SER HN 6253 4.258 5.589 3.738 -0.0588 0.6245 -0.5203 + 186SER CA 6254 4.092 5.603 3.871 -0.1079 0.1795 0.4638 + 186SER HA 6255 4.101 5.651 3.968 1.2462 -1.2682 1.1179 + 186SER CB 6256 3.967 5.627 3.792 0.2632 -0.4265 -0.0025 + 186SER HB1 6257 3.879 5.615 3.859 2.0143 -0.0953 2.5071 + 186SER HB2 6258 3.961 5.564 3.701 -0.9433 0.4909 -0.5943 + 186SER OG 6259 3.961 5.766 3.749 -0.0181 -0.2369 -0.4862 + 186SER HG1 6260 4.021 5.769 3.674 0.9576 1.0175 0.2944 + 186SER C 6261 4.096 5.456 3.914 0.1454 -0.2670 0.5807 + 186SER O 6262 4.170 5.373 3.866 -0.2070 -0.2505 0.4360 + 187ALA N 6263 4.018 5.418 4.020 -0.0679 0.1549 -0.1505 + 187ALA HN 6264 3.967 5.482 4.076 -0.2963 -0.9971 1.0279 + 187ALA CA 6265 3.985 5.286 4.068 -0.2868 -0.4885 0.3488 + 187ALA HA 6266 4.078 5.236 4.090 0.2886 -0.7838 -2.3905 + 187ALA CB 6267 3.904 5.301 4.199 1.2624 -0.8841 0.0252 + 187ALA HB1 6268 3.804 5.350 4.193 -0.1655 -3.5900 0.3449 + 187ALA HB2 6269 3.963 5.362 4.270 0.2501 0.0143 0.1281 + 187ALA HB3 6270 3.905 5.202 4.248 1.0870 -1.0238 -0.2533 + 187ALA C 6271 3.908 5.201 3.968 0.0032 -0.2773 0.6027 + 187ALA O 6272 3.837 5.246 3.881 -0.0768 -0.3576 0.1532 + 188ARG N 6273 3.920 5.066 3.984 -0.5622 -0.7289 -0.4199 + 188ARG HN 6274 3.952 5.026 4.070 2.4969 1.2016 -0.5130 + 188ARG CA 6275 3.870 4.963 3.901 -0.3895 -0.3784 0.0663 + 188ARG HA 6276 3.918 4.972 3.805 0.4931 0.7247 0.5860 + 188ARG CB 6277 3.917 4.826 3.953 -0.0669 -0.3256 0.1928 + 188ARG HB1 6278 3.891 4.812 4.060 -1.8657 -0.9910 -0.2946 + 188ARG HB2 6279 4.027 4.827 3.939 -0.1083 1.3001 -0.2133 + 188ARG CG 6280 3.860 4.708 3.866 -1.0507 -0.4757 -0.3712 + 188ARG HG1 6281 3.895 4.728 3.763 -1.5100 0.3118 -0.3824 + 188ARG HG2 6282 3.749 4.706 3.869 -1.0787 -2.7013 -1.1381 + 188ARG CD 6283 3.917 4.575 3.899 0.2058 -0.0805 -0.0973 + 188ARG HD1 6284 4.028 4.575 3.891 0.1516 0.0683 -0.9322 + 188ARG HD2 6285 3.875 4.497 3.832 2.7966 -0.9736 -0.7911 + 188ARG NE 6286 3.876 4.545 4.041 0.2130 -0.7083 0.2150 + 188ARG HE 6287 3.863 4.616 4.111 -1.7518 0.0340 -0.8218 + 188ARG CZ 6288 3.898 4.427 4.098 -0.3140 0.4148 -0.2271 + 188ARG NH1 6289 3.952 4.328 4.031 -0.1027 0.4171 -0.3568 + 188ARG HH11 6290 3.986 4.332 3.937 -0.5963 -1.6313 -0.6571 + 188ARG HH12 6291 4.016 4.272 4.084 -1.1267 0.0221 0.4928 + 188ARG NH2 6292 3.869 4.408 4.227 -0.5358 0.2966 -0.2591 + 188ARG HH21 6293 3.836 4.481 4.287 -1.1999 -0.2989 0.1162 + 188ARG HH22 6294 3.883 4.317 4.267 3.8746 0.7012 -0.3540 + 188ARG C 6295 3.718 4.973 3.855 -0.1673 0.1818 -0.1422 + 188ARG O 6296 3.633 4.972 3.937 0.3500 0.2445 0.0613 + 189ASP N 6297 3.695 4.982 3.725 -0.4565 -0.0350 0.2750 + 189ASP HN 6298 3.776 4.991 3.667 -1.2480 2.1323 -0.6168 + 189ASP CA 6299 3.569 4.980 3.650 -1.2154 0.2498 0.2724 + 189ASP HA 6300 3.601 5.001 3.549 0.4513 2.2838 1.1466 + 189ASP CB 6301 3.494 4.843 3.667 -0.4534 -0.3881 -0.2430 + 189ASP HB1 6302 3.394 4.844 3.620 -0.8871 -0.8826 0.6542 + 189ASP HB2 6303 3.472 4.819 3.773 0.0699 -2.9897 -0.6470 + 189ASP CG 6304 3.559 4.726 3.594 0.1762 -0.4521 0.2575 + 189ASP OD1 6305 3.613 4.751 3.482 0.5468 0.3578 0.3100 + 189ASP OD2 6306 3.544 4.613 3.648 0.3119 0.0439 0.1767 + 189ASP C 6307 3.497 5.110 3.678 -0.2024 -0.6107 0.2492 + 189ASP O 6308 3.369 5.117 3.664 -0.8979 0.0574 0.4560 + 190SER N 6309 3.552 5.221 3.721 -0.2322 0.1174 0.0282 + 190SER HN 6310 3.651 5.230 3.730 -0.1823 -0.3858 0.0589 + 190SER CA 6311 3.486 5.331 3.785 -0.3904 -0.7674 0.8403 + 190SER HA 6312 3.401 5.355 3.722 0.5453 -0.3054 -0.2842 + 190SER CB 6313 3.446 5.293 3.933 0.1044 -0.6610 -0.1947 + 190SER HB1 6314 3.362 5.223 3.916 -1.1017 0.1088 2.1925 + 190SER HB2 6315 3.403 5.381 3.986 -1.0995 -0.6717 -1.1147 + 190SER OG 6316 3.551 5.238 4.014 -0.1800 -0.4549 -0.1242 + 190SER HG1 6317 3.544 5.148 3.982 -2.9052 0.1758 -1.6463 + 190SER C 6318 3.571 5.449 3.780 -0.1161 -0.8054 0.1087 + 190SER O 6319 3.689 5.441 3.744 0.4935 0.6834 -0.1654 + 191HSD N 6320 3.524 5.563 3.824 0.5321 0.0720 -0.1225 + 191HSD HN 6321 3.426 5.569 3.843 0.4577 0.8761 -0.7149 + 191HSD CA 6322 3.589 5.696 3.825 0.0909 0.0055 0.1394 + 191HSD HA 6323 3.689 5.689 3.784 0.1098 1.3086 -0.0856 + 191HSD CB 6324 3.513 5.793 3.737 0.0148 -1.0939 -0.5403 + 191HSD HB1 6325 3.559 5.894 3.729 2.1266 -1.8354 1.2689 + 191HSD HB2 6326 3.411 5.820 3.772 0.2619 1.3209 -1.4484 + 191HSD ND1 6327 3.590 5.714 3.504 0.1237 -0.7459 0.3269 + 191HSD HD1 6328 3.677 5.758 3.483 -0.2755 0.4753 1.1578 + 191HSD CG 6329 3.497 5.741 3.602 -0.4805 0.2819 -0.6385 + 191HSD CE1 6330 3.518 5.655 3.404 0.4276 -0.1272 0.3699 + 191HSD HE1 6331 3.572 5.642 3.310 0.8032 2.1326 0.1978 + 191HSD NE2 6332 3.390 5.651 3.426 -0.0493 0.2345 -0.1352 + 191HSD CD2 6333 3.378 5.699 3.558 0.2204 -0.3564 -0.2025 + 191HSD HD2 6334 3.280 5.697 3.602 0.2759 -1.1153 -0.0996 + 191HSD C 6335 3.618 5.754 3.963 -0.2104 -0.0035 0.8591 + 191HSD O 6336 3.601 5.873 3.992 0.3376 0.1460 0.0991 + 192ILE N 6337 3.662 5.666 4.057 0.3586 0.0066 0.0304 + 192ILE HN 6338 3.671 5.567 4.052 -2.2313 -0.2486 -0.8114 + 192ILE CA 6339 3.690 5.711 4.190 0.1360 1.0687 0.3669 + 192ILE HA 6340 3.639 5.804 4.205 0.0646 1.4135 -1.7206 + 192ILE CB 6341 3.661 5.604 4.293 0.8826 -0.0466 0.2522 + 192ILE HB 6342 3.734 5.521 4.305 0.9918 0.1317 0.8324 + 192ILE CG2 6343 3.666 5.663 4.437 0.2918 0.3859 -0.2545 + 192ILE HG21 6344 3.620 5.763 4.447 0.2581 0.3968 -0.5195 + 192ILE HG22 6345 3.775 5.672 4.459 0.7418 -0.9569 -1.7582 + 192ILE HG23 6346 3.618 5.589 4.505 0.4754 -0.4272 -0.9825 + 192ILE CG1 6347 3.517 5.544 4.279 0.5402 -0.5528 -0.3947 + 192ILE HG11 6348 3.490 5.494 4.375 1.4649 -0.1395 0.0994 + 192ILE HG12 6349 3.535 5.462 4.208 -1.4887 -0.9890 -0.4706 + 192ILE CD 6350 3.406 5.643 4.239 -0.8390 -0.1732 0.3302 + 192ILE HD1 6351 3.399 5.723 4.316 0.4362 0.3919 -0.1047 + 192ILE HD2 6352 3.307 5.592 4.238 0.0028 -1.8749 -0.4582 + 192ILE HD3 6353 3.425 5.676 4.134 0.4310 -0.4992 0.4402 + 192ILE C 6354 3.843 5.730 4.189 0.2131 0.0585 0.1438 + 192ILE O 6355 3.920 5.642 4.158 -0.2113 -0.2219 0.3274 + 193PRO N 6356 3.896 5.846 4.221 -0.2407 0.0074 0.4731 + 193PRO CD 6357 3.827 5.974 4.246 1.1626 -0.3036 -0.2338 + 193PRO HD1 6358 3.806 5.990 4.354 1.0408 1.8653 -0.5419 + 193PRO HD2 6359 3.726 5.977 4.201 0.8576 -1.9814 0.2705 + 193PRO CA 6360 4.038 5.880 4.199 -1.1331 0.3391 0.2086 + 193PRO HA 6361 4.050 5.881 4.092 -0.7349 1.9397 0.2415 + 193PRO CB 6362 4.054 6.028 4.248 0.2591 -0.5568 0.9838 + 193PRO HB1 6363 4.138 6.077 4.193 -0.2085 -1.6026 -0.7527 + 193PRO HB2 6364 4.056 6.045 4.358 0.1827 0.7049 0.8032 + 193PRO CG 6365 3.918 6.088 4.204 0.1194 -0.0380 0.0671 + 193PRO HG1 6366 3.890 6.183 4.254 0.2551 1.4908 -2.5519 + 193PRO HG2 6367 3.912 6.096 4.093 1.6574 -1.1346 -0.1390 + 193PRO C 6368 4.145 5.799 4.281 0.3299 -0.0735 0.0317 + 193PRO O 6369 4.115 5.765 4.396 0.6278 0.4030 -0.4777 + 194VAL N 6370 4.261 5.757 4.226 0.2107 0.3807 0.5267 + 194VAL HN 6371 4.278 5.767 4.128 -1.1828 0.1962 0.2332 + 194VAL CA 6372 4.372 5.699 4.294 -0.2373 -0.3106 0.4542 + 194VAL HA 6373 4.331 5.611 4.342 -1.1011 -1.1287 -1.6651 + 194VAL CB 6374 4.471 5.651 4.190 -0.2642 0.6061 -0.4488 + 194VAL HB 6375 4.501 5.737 4.127 1.0401 1.3308 1.0861 + 194VAL CG1 6376 4.599 5.587 4.250 -0.1739 0.0810 -0.5166 + 194VAL HG11 6377 4.655 5.537 4.169 0.1353 -1.8789 0.8290 + 194VAL HG12 6378 4.574 5.497 4.311 1.3366 -0.5087 -0.7355 + 194VAL HG13 6379 4.654 5.664 4.308 -1.8467 1.3897 -0.5827 + 194VAL CG2 6380 4.399 5.537 4.117 0.0735 0.0320 -0.3686 + 194VAL HG21 6381 4.327 5.591 4.051 0.7838 2.7054 0.9251 + 194VAL HG22 6382 4.348 5.476 4.195 0.9946 -1.3485 -0.8174 + 194VAL HG23 6383 4.469 5.480 4.053 0.1990 0.8202 -0.9473 + 194VAL C 6384 4.440 5.796 4.398 0.1864 0.2655 -0.1774 + 194VAL O 6385 4.491 5.903 4.372 -0.0922 0.5925 0.5632 + 195LEU N 6386 4.426 5.758 4.526 -0.0938 -0.0671 0.0599 + 195LEU HN 6387 4.362 5.686 4.550 0.3448 -0.8158 -0.9251 + 195LEU CA 6388 4.496 5.824 4.636 0.3692 -0.2223 0.4139 + 195LEU HA 6389 4.493 5.931 4.625 0.7617 -0.3041 -0.5119 + 195LEU CB 6390 4.435 5.789 4.769 0.4654 -0.0103 -0.1236 + 195LEU HB1 6391 4.485 5.828 4.860 -0.7571 -2.3112 1.6380 + 195LEU HB2 6392 4.422 5.682 4.792 -0.7768 0.3758 1.0756 + 195LEU CG 6393 4.294 5.851 4.789 -0.2596 0.0265 -0.0686 + 195LEU HG 6394 4.220 5.808 4.718 -0.1339 -1.9216 0.9354 + 195LEU CD1 6395 4.248 5.808 4.929 -0.0656 -0.0159 0.1558 + 195LEU HD11 6396 4.140 5.829 4.938 0.4677 2.3851 1.7586 + 195LEU HD12 6397 4.301 5.850 5.017 -0.1055 -0.1942 0.2660 + 195LEU HD13 6398 4.259 5.697 4.931 -2.3155 -0.2755 1.1356 + 195LEU CD2 6399 4.288 6.010 4.789 -0.2633 0.0358 0.5661 + 195LEU HD21 6400 4.189 6.043 4.828 -1.0729 1.8503 -2.6335 + 195LEU HD22 6401 4.310 6.038 4.683 0.2396 0.3910 0.7611 + 195LEU HD23 6402 4.375 6.047 4.847 0.9718 -2.1111 0.1968 + 195LEU C 6403 4.649 5.798 4.646 0.3986 0.6357 -0.8982 + 195LEU O 6404 4.692 5.693 4.610 -0.2994 -0.5239 0.1354 + 196ALA N 6405 4.732 5.895 4.691 0.0409 -0.0140 0.2351 + 196ALA HN 6406 4.697 5.982 4.724 0.0060 0.1190 -0.1371 + 196ALA CA 6407 4.875 5.875 4.710 1.2572 0.0025 0.2983 + 196ALA HA 6408 4.908 5.796 4.644 -0.1209 0.3048 -0.7985 + 196ALA CB 6409 4.964 5.994 4.665 1.0876 0.4546 0.0398 + 196ALA HB1 6410 5.062 5.950 4.634 0.0583 -2.8972 1.1161 + 196ALA HB2 6411 4.979 6.059 4.754 1.3948 1.1771 -0.5219 + 196ALA HB3 6412 4.921 6.056 4.584 1.7840 0.4809 -0.3177 + 196ALA C 6413 4.886 5.843 4.862 -0.2101 0.0966 -0.8029 + 196ALA O 6414 4.846 5.930 4.944 0.6029 0.0705 0.2954 + 197PRO N 6415 4.930 5.721 4.910 0.0587 -0.3329 0.3785 + 197PRO CD 6416 4.971 5.611 4.826 0.4196 -0.1054 -0.5306 + 197PRO HD1 6417 5.052 5.647 4.759 0.0676 2.0973 0.1507 + 197PRO HD2 6418 4.896 5.571 4.755 0.6845 0.2312 -1.0062 + 197PRO CA 6419 4.909 5.681 5.050 0.5163 0.4966 0.0291 + 197PRO HA 6420 4.809 5.701 5.084 1.1090 4.2433 -0.0490 + 197PRO CB 6421 4.928 5.531 5.043 -0.0684 0.0203 -0.2415 + 197PRO HB1 6422 4.832 5.481 5.018 0.7904 -0.8075 -2.0721 + 197PRO HB2 6423 4.961 5.483 5.137 -1.4098 0.0151 0.2512 + 197PRO CG 6424 5.014 5.508 4.925 0.5657 -0.3286 0.2551 + 197PRO HG1 6425 5.119 5.535 4.950 -0.0950 0.1537 2.8933 + 197PRO HG2 6426 5.010 5.405 4.884 0.2631 -1.1712 2.2608 + 197PRO C 6427 5.000 5.727 5.158 0.1032 -0.4564 1.0931 + 197PRO O 6428 4.964 5.722 5.275 -0.5351 0.1749 0.3142 + 198LEU N 6429 5.125 5.773 5.132 0.6168 0.0621 0.1319 + 198LEU HN 6430 5.150 5.769 5.036 -1.9546 -0.2217 -0.5909 + 198LEU CA 6431 5.225 5.821 5.227 -0.5323 -0.2668 -0.1280 + 198LEU HA 6432 5.230 5.744 5.303 -2.1318 0.1204 0.4263 + 198LEU CB 6433 5.365 5.821 5.156 -0.3217 -0.3064 -0.5976 + 198LEU HB1 6434 5.387 5.893 5.074 4.2308 -0.1711 0.4734 + 198LEU HB2 6435 5.389 5.719 5.119 0.9247 0.1127 -0.9832 + 198LEU CG 6436 5.482 5.852 5.260 -0.6002 0.5054 0.0336 + 198LEU HG 6437 5.467 5.954 5.301 2.9212 2.8525 -3.7854 + 198LEU CD1 6438 5.486 5.749 5.373 0.2729 0.5139 1.0194 + 198LEU HD11 6439 5.580 5.767 5.429 0.4386 -0.1970 0.9861 + 198LEU HD12 6440 5.504 5.647 5.333 1.4975 0.3600 1.8695 + 198LEU HD13 6441 5.393 5.747 5.434 -0.9494 -1.0249 -0.7875 + 198LEU CD2 6442 5.623 5.859 5.196 -0.1130 0.4906 0.2623 + 198LEU HD21 6443 5.651 5.753 5.182 -0.2534 0.4460 0.3206 + 198LEU HD22 6444 5.699 5.906 5.263 -1.7984 3.6289 0.1517 + 198LEU HD23 6445 5.628 5.914 5.099 -0.5242 1.1423 0.6089 + 198LEU C 6446 5.195 5.958 5.299 -0.1313 0.2549 0.7064 + 198LEU O 6447 5.216 5.966 5.417 0.1149 -0.1345 0.0137 + 199PRO N 6448 5.145 6.058 5.225 -0.2705 0.2225 -0.4769 + 199PRO CD 6449 5.148 6.070 5.081 -0.3271 -0.1221 0.2927 + 199PRO HD1 6450 5.133 5.976 5.025 2.2285 -0.7492 0.5028 + 199PRO HD2 6451 5.254 6.102 5.066 -0.6203 0.8490 0.1753 + 199PRO CA 6452 5.096 6.182 5.289 0.2213 -0.8198 0.3322 + 199PRO HA 6453 5.175 6.212 5.357 0.4402 0.4785 -0.4689 + 199PRO CB 6454 5.069 6.275 5.172 0.2598 -0.7066 0.3829 + 199PRO HB1 6455 5.162 6.332 5.151 -0.1268 -0.7942 -1.7354 + 199PRO HB2 6456 4.990 6.352 5.186 0.6826 -0.1814 -0.0736 + 199PRO CG 6457 5.062 6.190 5.048 0.3405 0.3050 0.1318 + 199PRO HG1 6458 4.956 6.165 5.029 1.1462 -1.6313 -2.2967 + 199PRO HG2 6459 5.101 6.245 4.959 0.4724 1.0725 0.6525 + 199PRO C 6460 4.962 6.168 5.366 0.1212 -0.4264 0.1907 + 199PRO O 6461 4.942 6.237 5.467 0.0825 0.7624 -0.1419 + 200ILE N 6462 4.874 6.084 5.312 0.7157 -0.1460 -0.6775 + 200ILE HN 6463 4.882 6.042 5.222 0.5886 -0.0548 -0.7312 + 200ILE CA 6464 4.751 6.055 5.381 0.4311 0.7324 0.5803 + 200ILE HA 6465 4.693 6.145 5.391 1.1411 1.2387 0.2187 + 200ILE CB 6466 4.673 5.975 5.286 0.5060 0.8194 0.7544 + 200ILE HB 6467 4.724 5.877 5.271 1.1700 0.9872 1.8489 + 200ILE CG2 6468 4.536 5.934 5.343 -0.2470 -0.4619 0.5776 + 200ILE HG21 6469 4.474 5.883 5.266 0.2358 -0.5628 0.2502 + 200ILE HG22 6470 4.479 6.022 5.378 0.4961 0.5037 -0.5461 + 200ILE HG23 6471 4.551 5.865 5.428 1.4356 -1.2986 -0.3403 + 200ILE CG1 6472 4.651 6.058 5.154 -0.0053 0.4356 0.1091 + 200ILE HG11 6473 4.743 6.080 5.096 -1.1692 1.3755 -1.4765 + 200ILE HG12 6474 4.616 6.151 5.204 -0.2051 0.0839 0.6387 + 200ILE CD 6475 4.537 6.014 5.055 0.2024 -0.9593 0.5270 + 200ILE HD1 6476 4.555 5.909 5.026 1.0469 -0.4977 -0.6610 + 200ILE HD2 6477 4.538 6.081 4.967 -0.1550 0.4146 1.5145 + 200ILE HD3 6478 4.441 6.028 5.110 0.0472 0.4018 -0.0424 + 200ILE C 6479 4.766 5.987 5.515 -0.2873 0.5866 0.2600 + 200ILE O 6480 4.696 6.014 5.605 0.2145 0.2067 -0.2812 + 201GLY N 6481 4.865 5.891 5.538 0.9038 -0.1047 0.2606 + 201GLY HN 6482 4.922 5.858 5.464 0.5053 0.7487 -0.4472 + 201GLY CA 6483 4.878 5.825 5.670 0.3921 -0.0614 -0.4969 + 201GLY HA1 6484 4.945 5.741 5.658 0.0246 -0.5735 0.8621 + 201GLY HA2 6485 4.778 5.799 5.703 0.1657 0.8463 -0.4521 + 201GLY C 6486 4.944 5.923 5.775 0.0586 0.2680 0.6823 + 201GLY O 6487 4.904 5.935 5.889 0.0175 0.3206 -0.5154 + 202PHE N 6488 5.043 6.001 5.731 0.0447 -0.0675 -0.5523 + 202PHE HN 6489 5.081 5.979 5.641 -0.2525 -4.1083 0.0851 + 202PHE CA 6490 5.103 6.111 5.800 -0.3481 0.5692 0.3096 + 202PHE HA 6491 5.132 6.081 5.899 1.0549 1.4526 0.1930 + 202PHE CB 6492 5.228 6.160 5.720 -0.5568 0.1337 0.2548 + 202PHE HB1 6493 5.229 6.271 5.713 -2.1192 0.1243 -0.3117 + 202PHE HB2 6494 5.226 6.112 5.620 -1.5985 2.2967 -0.8209 + 202PHE CG 6495 5.355 6.117 5.790 -0.2460 0.2138 -0.6902 + 202PHE CD1 6496 5.446 6.030 5.733 -0.1213 0.8160 -0.3847 + 202PHE HD1 6497 5.419 5.993 5.636 -0.5261 -0.9447 0.3530 + 202PHE CE1 6498 5.568 5.999 5.793 1.1172 0.0448 -0.3532 + 202PHE HE1 6499 5.631 5.923 5.750 0.3294 0.3514 -2.1191 + 202PHE CZ 6500 5.605 6.065 5.911 -0.0522 0.8311 0.2197 + 202PHE HZ 6501 5.703 6.046 5.952 0.7987 1.2793 -1.5124 + 202PHE CD2 6502 5.386 6.180 5.915 -0.1233 -0.5164 0.7123 + 202PHE HD2 6503 5.319 6.249 5.964 0.8133 1.1040 -0.2008 + 202PHE CE2 6504 5.518 6.158 5.968 0.3832 -0.9098 0.3156 + 202PHE HE2 6505 5.539 6.214 6.058 1.4327 -0.0228 -0.4632 + 202PHE C 6506 5.010 6.224 5.832 0.7903 0.3739 0.8051 + 202PHE O 6507 5.016 6.275 5.942 -0.3948 0.1110 0.4428 + 203ALA N 6508 4.914 6.263 5.746 -0.3271 -0.4753 0.3823 + 203ALA HN 6509 4.919 6.253 5.647 -0.6000 2.5172 -0.0333 + 203ALA CA 6510 4.806 6.355 5.792 0.6496 -0.0294 0.5017 + 203ALA HA 6511 4.841 6.452 5.826 -2.9161 1.2951 0.8491 + 203ALA CB 6512 4.708 6.376 5.669 0.4614 0.0142 -0.6192 + 203ALA HB1 6513 4.757 6.416 5.577 -0.5272 0.2318 -1.0675 + 203ALA HB2 6514 4.623 6.445 5.691 0.2775 0.2703 -2.0379 + 203ALA HB3 6515 4.665 6.278 5.639 -0.6437 0.4918 -0.6715 + 203ALA C 6516 4.724 6.311 5.903 -0.1926 0.3439 0.1916 + 203ALA O 6517 4.696 6.383 6.002 -0.2120 0.1424 -0.2551 + 204VAL N 6518 4.677 6.185 5.893 0.7221 0.3671 -0.2596 + 204VAL HN 6519 4.699 6.123 5.819 -0.8042 -1.3437 0.6408 + 204VAL CA 6520 4.604 6.115 6.007 1.0948 1.1035 -0.1431 + 204VAL HA 6521 4.511 6.168 6.017 1.8678 2.4864 -0.0265 + 204VAL CB 6522 4.568 5.970 5.975 1.5638 0.3818 -0.1041 + 204VAL HB 6523 4.660 5.909 5.961 -0.0903 -2.2127 -0.4403 + 204VAL CG1 6524 4.478 5.903 6.085 -0.3798 -0.4294 -0.5236 + 204VAL HG11 6525 4.540 5.876 6.173 -0.1408 -1.7358 -1.0823 + 204VAL HG12 6526 4.424 5.814 6.047 -0.5308 -1.0078 0.9524 + 204VAL HG13 6527 4.397 5.973 6.116 0.6985 -0.0778 1.7050 + 204VAL CG2 6528 4.468 5.973 5.861 0.3195 -0.4878 -0.9144 + 204VAL HG21 6529 4.370 6.004 5.902 0.9698 0.0438 0.3088 + 204VAL HG22 6530 4.454 5.872 5.816 0.7931 -0.6502 -0.7056 + 204VAL HG23 6531 4.497 6.042 5.779 1.9443 -0.3242 -0.2454 + 204VAL C 6532 4.679 6.126 6.137 0.2212 -0.4235 -0.7318 + 204VAL O 6533 4.631 6.165 6.242 -0.3022 -0.0120 -0.8637 + 205PHE N 6534 4.811 6.092 6.139 0.0253 0.6285 -0.3349 + 205PHE HN 6535 4.850 6.066 6.051 -2.3691 -0.8248 -1.0808 + 205PHE CA 6536 4.895 6.102 6.263 -0.2481 -0.1240 -0.1087 + 205PHE HA 6537 4.855 6.044 6.345 -3.0479 1.4254 -0.2738 + 205PHE CB 6538 5.034 6.029 6.228 0.6074 -0.2658 0.0375 + 205PHE HB1 6539 5.057 6.052 6.122 0.8886 0.7998 0.3199 + 205PHE HB2 6540 5.019 5.919 6.218 2.8523 -0.4527 -1.9761 + 205PHE CG 6541 5.158 6.043 6.302 0.0414 -0.2846 0.1104 + 205PHE CD1 6542 5.159 6.053 6.444 0.2415 -0.0450 0.1451 + 205PHE HD1 6543 5.066 6.039 6.498 1.9043 -0.5626 3.0707 + 205PHE CE1 6544 5.277 6.063 6.520 0.1659 0.0560 -0.0932 + 205PHE HE1 6545 5.272 6.087 6.625 -2.6650 1.3442 -0.4367 + 205PHE CZ 6546 5.399 6.062 6.451 0.4793 -0.2657 -0.1467 + 205PHE HZ 6547 5.486 6.095 6.507 0.8348 0.6365 -1.1921 + 205PHE CD2 6548 5.283 6.041 6.242 1.2263 -0.0899 0.1668 + 205PHE HD2 6549 5.285 6.031 6.134 -1.8494 2.1283 -0.2285 + 205PHE CE2 6550 5.405 6.051 6.313 -0.4220 -0.2631 -0.1921 + 205PHE HE2 6551 5.496 6.059 6.256 -0.5225 -1.8284 -0.6110 + 205PHE C 6552 4.899 6.240 6.317 -0.0380 0.0262 -0.0158 + 205PHE O 6553 4.893 6.261 6.436 0.5668 0.0535 -0.1801 + 206MET N 6554 4.918 6.351 6.241 -0.2329 1.0065 0.0709 + 206MET HN 6555 4.935 6.350 6.143 -0.3108 1.6191 0.0417 + 206MET CA 6556 4.934 6.485 6.300 -0.1877 -0.2454 0.5275 + 206MET HA 6557 4.996 6.486 6.389 -2.3500 -0.0348 2.1304 + 206MET CB 6558 4.989 6.586 6.191 0.0792 0.3449 0.2811 + 206MET HB1 6559 4.998 6.683 6.244 1.3153 -0.3523 1.4394 + 206MET HB2 6560 4.914 6.578 6.110 0.4006 -0.0727 0.0202 + 206MET CG 6561 5.136 6.557 6.135 0.3596 0.3901 0.3238 + 206MET HG1 6562 5.151 6.622 6.046 -1.0184 0.5400 0.1742 + 206MET HG2 6563 5.134 6.453 6.096 -0.2214 0.3597 0.4167 + 206MET SD 6564 5.261 6.584 6.264 0.2540 -0.3744 -0.3736 + 206MET CE 6565 5.298 6.410 6.297 0.1530 -0.2482 -0.1594 + 206MET HE1 6566 5.204 6.352 6.309 -0.3840 0.6812 0.2047 + 206MET HE2 6567 5.366 6.401 6.384 1.1987 -1.3792 -1.0506 + 206MET HE3 6568 5.348 6.360 6.211 1.4854 -1.0980 1.0617 + 206MET C 6569 4.803 6.537 6.349 0.4246 -0.1133 -0.8661 + 206MET O 6570 4.797 6.608 6.450 -0.3039 0.1135 -0.0452 + 207VAL N 6571 4.691 6.507 6.288 -0.3001 0.2167 -0.8566 + 207VAL HN 6572 4.703 6.452 6.206 -1.5345 2.1886 -2.4563 + 207VAL CA 6573 4.556 6.519 6.345 -0.0376 0.5181 0.6614 + 207VAL HA 6574 4.544 6.625 6.360 -0.6969 0.1568 3.2363 + 207VAL CB 6575 4.462 6.483 6.233 -0.3884 0.1973 0.6972 + 207VAL HB 6576 4.491 6.388 6.183 3.3427 1.4197 0.2763 + 207VAL CG1 6577 4.325 6.481 6.297 -0.2942 0.4037 0.3997 + 207VAL HG11 6578 4.314 6.386 6.353 -1.1741 -0.1725 -0.7019 + 207VAL HG12 6579 4.240 6.491 6.226 -0.6324 -1.6754 0.4589 + 207VAL HG13 6580 4.313 6.564 6.369 -1.2421 0.4048 0.2542 + 207VAL CG2 6581 4.463 6.577 6.121 0.1759 -0.6884 0.2250 + 207VAL HG21 6582 4.557 6.591 6.063 -1.0358 0.7515 -1.5055 + 207VAL HG22 6583 4.431 6.673 6.167 1.2350 -1.2001 2.1549 + 207VAL HG23 6584 4.385 6.555 6.047 0.5800 -1.9414 0.1566 + 207VAL C 6585 4.547 6.447 6.480 -0.0267 -0.1257 0.2330 + 207VAL O 6586 4.494 6.503 6.580 0.2537 0.7609 -0.2610 + 208HSD N 6587 4.605 6.324 6.486 0.4549 0.0885 -0.1234 + 208HSD HN 6588 4.640 6.286 6.400 -0.1244 1.1591 -0.8534 + 208HSD CA 6589 4.600 6.247 6.610 0.3384 0.9563 -0.1761 + 208HSD HA 6590 4.516 6.279 6.669 -0.0537 1.0347 -0.7636 + 208HSD CB 6591 4.593 6.092 6.574 -0.0582 0.6489 -0.2163 + 208HSD HB1 6592 4.636 6.030 6.656 -2.0686 0.4035 0.7044 + 208HSD HB2 6593 4.650 6.078 6.479 0.0406 0.7911 -0.1779 + 208HSD ND1 6594 4.390 5.954 6.616 -0.2563 0.1064 -0.9083 + 208HSD HD1 6595 4.423 5.898 6.692 1.3939 0.4148 -1.3738 + 208HSD CG 6596 4.457 6.039 6.534 0.1310 0.4975 0.2815 + 208HSD CE1 6597 4.278 5.910 6.550 0.2076 0.4125 -0.1626 + 208HSD HE1 6598 4.209 5.828 6.571 -0.9919 1.1144 -1.1922 + 208HSD NE2 6599 4.273 5.960 6.431 0.6964 -0.4691 -0.8097 + 208HSD CD2 6600 4.383 6.045 6.419 0.1707 -0.2052 0.6543 + 208HSD HD2 6601 4.410 6.095 6.327 -1.9751 -0.1156 0.0096 + 208HSD C 6602 4.713 6.281 6.707 0.0316 -0.1664 0.2857 + 208HSD O 6603 4.730 6.212 6.805 -0.1655 -0.0072 -0.0291 + 209LEU N 6604 4.770 6.399 6.695 -0.3660 0.0303 0.3861 + 209LEU HN 6605 4.766 6.442 6.605 -2.7485 2.0042 1.3287 + 209LEU CA 6606 4.847 6.470 6.796 0.1772 0.5403 -0.0742 + 209LEU HA 6607 4.876 6.413 6.882 0.5553 0.1175 -0.4774 + 209LEU CB 6608 4.984 6.515 6.735 -0.2484 -0.1680 0.4605 + 209LEU HB1 6609 5.024 6.579 6.817 1.1009 -1.0844 0.5481 + 209LEU HB2 6610 4.968 6.577 6.644 0.2603 -1.3437 -0.4529 + 209LEU CG 6611 5.086 6.406 6.697 -0.3988 0.0050 -0.6590 + 209LEU HG 6612 5.033 6.352 6.616 0.7566 -1.5342 -0.4214 + 209LEU CD1 6613 5.219 6.484 6.650 -0.4018 0.0895 0.0315 + 209LEU HD11 6614 5.200 6.544 6.558 0.8448 -0.6006 -0.7148 + 209LEU HD12 6615 5.295 6.408 6.620 0.3276 1.9730 -3.4331 + 209LEU HD13 6616 5.263 6.540 6.735 1.2574 -1.0391 -0.0331 + 209LEU CD2 6617 5.131 6.305 6.798 0.3191 -0.6492 -0.6614 + 209LEU HD21 6618 5.206 6.230 6.765 -0.4762 -1.2849 -1.0448 + 209LEU HD22 6619 5.048 6.237 6.825 -0.2088 -0.5335 -1.8968 + 209LEU HD23 6620 5.167 6.362 6.886 -1.8921 0.2051 -0.2570 + 209LEU C 6621 4.774 6.592 6.843 -0.5190 -0.0992 -0.1315 + 209LEU O 6622 4.763 6.624 6.960 0.1040 -0.0991 0.1115 + 210ALA N 6623 4.715 6.677 6.749 -0.0362 0.6187 0.9429 + 210ALA HN 6624 4.729 6.650 6.654 -1.9371 -1.1706 1.1101 + 210ALA CA 6625 4.647 6.800 6.753 -0.3232 -0.2986 -0.3340 + 210ALA HA 6626 4.706 6.875 6.804 -0.0789 -0.8003 0.1381 + 210ALA CB 6627 4.609 6.850 6.617 -0.3508 -0.5723 0.0630 + 210ALA HB1 6628 4.595 6.960 6.619 1.1736 -0.3535 1.4745 + 210ALA HB2 6629 4.514 6.804 6.581 -0.6882 1.7624 -2.3194 + 210ALA HB3 6630 4.685 6.834 6.537 -1.7607 2.2483 -1.9974 + 210ALA C 6631 4.513 6.790 6.830 0.5632 0.2044 0.1054 + 210ALA O 6632 4.481 6.875 6.916 0.3488 -0.3945 0.2312 + 211THR N 6633 4.434 6.686 6.801 0.0423 0.1199 0.0769 + 211THR HN 6634 4.471 6.608 6.752 -1.1138 -0.9115 0.7732 + 211THR CA 6635 4.292 6.691 6.850 -0.1648 0.3143 0.8251 + 211THR HA 6636 4.255 6.792 6.861 -0.8276 -0.1292 3.1357 + 211THR CB 6637 4.191 6.640 6.746 0.3943 -0.6785 0.1369 + 211THR HB 6638 4.165 6.535 6.769 -0.0933 0.0745 3.6785 + 211THR OG1 6639 4.241 6.660 6.614 -0.1918 -0.6367 0.2534 + 211THR HG1 6640 4.318 6.603 6.609 0.3346 -0.0360 1.2422 + 211THR CG2 6641 4.061 6.717 6.763 0.1283 0.3702 -0.4850 + 211THR HG21 6642 4.005 6.694 6.670 0.2326 -2.0849 0.0003 + 211THR HG22 6643 4.077 6.827 6.770 -0.1094 0.3516 0.4845 + 211THR HG23 6644 3.996 6.680 6.845 0.1176 0.0675 -0.6281 + 211THR C 6645 4.274 6.617 6.983 -0.3466 0.1784 -0.0368 + 211THR O 6646 4.166 6.616 7.044 0.3205 -0.1118 -0.4381 + 212ILE N 6647 4.387 6.571 7.035 -0.1046 0.4029 -0.9368 + 212ILE HN 6648 4.469 6.581 6.978 0.2418 0.8120 -0.3720 + 212ILE CA 6649 4.398 6.489 7.157 -0.2765 0.3573 -0.1664 + 212ILE HA 6650 4.336 6.402 7.141 2.2353 -1.3363 -1.3099 + 212ILE CB 6651 4.545 6.439 7.169 -0.0137 0.3948 0.8129 + 212ILE HB 6652 4.612 6.523 7.137 -1.0000 0.7117 -0.4977 + 212ILE CG2 6653 4.581 6.399 7.308 0.2140 -0.3701 -0.2002 + 212ILE HG21 6654 4.681 6.351 7.300 1.2340 1.5199 0.5104 + 212ILE HG22 6655 4.518 6.318 7.350 0.7147 -0.9789 -0.5951 + 212ILE HG23 6656 4.592 6.490 7.370 3.3772 -1.2103 0.6536 + 212ILE CG1 6657 4.565 6.325 7.066 -1.2865 0.0404 0.5079 + 212ILE HG11 6658 4.672 6.293 7.060 -1.7607 -1.8092 1.2840 + 212ILE HG12 6659 4.556 6.383 6.971 -1.4091 -1.3090 -0.3254 + 212ILE CD 6660 4.471 6.203 7.064 0.0225 -0.0738 -0.3620 + 212ILE HD1 6661 4.506 6.144 7.152 -1.3929 -2.0426 -1.0500 + 212ILE HD2 6662 4.487 6.135 6.978 -0.9563 0.1152 -0.7063 + 212ILE HD3 6663 4.362 6.224 7.074 -0.1868 -0.7999 -1.0538 + 212ILE C 6664 4.342 6.548 7.288 -0.4212 0.3466 -0.3602 + 212ILE O 6665 4.266 6.480 7.354 -0.5808 0.4327 0.2255 + 213PRO N 6666 4.369 6.668 7.327 -0.4413 -0.3504 0.7784 + 213PRO CD 6667 4.468 6.762 7.265 -0.0050 -0.3989 0.2064 + 213PRO HD1 6668 4.455 6.772 7.155 -0.7247 -0.3550 0.2871 + 213PRO HD2 6669 4.572 6.724 7.274 0.4983 0.0963 -2.6199 + 213PRO CA 6670 4.346 6.704 7.466 -0.0146 0.4478 1.0643 + 213PRO HA 6671 4.377 6.627 7.536 1.9264 0.4840 0.3001 + 213PRO CB 6672 4.420 6.839 7.481 -0.1862 -0.6781 -0.3567 + 213PRO HB1 6673 4.524 6.815 7.511 0.6497 1.3449 -1.4805 + 213PRO HB2 6674 4.378 6.910 7.555 2.6509 -0.4697 1.1960 + 213PRO CG 6675 4.457 6.895 7.345 1.0536 0.0416 -0.4060 + 213PRO HG1 6676 4.379 6.962 7.303 0.5004 -0.7180 -0.6140 + 213PRO HG2 6677 4.554 6.948 7.342 0.7156 0.6850 -0.2261 + 213PRO C 6678 4.197 6.724 7.469 -0.0565 0.7019 -0.5241 + 213PRO O 6679 4.134 6.719 7.570 0.7146 -1.0371 0.0135 + 214ILE N 6680 4.134 6.760 7.356 -0.0571 -0.0207 0.3795 + 214ILE HN 6681 4.185 6.764 7.271 -0.6859 -0.6125 -0.0283 + 214ILE CA 6682 3.997 6.808 7.361 0.2785 -0.1041 -0.5983 + 214ILE HA 6683 3.984 6.858 7.456 1.2659 -0.3160 -0.3470 + 214ILE CB 6684 3.966 6.911 7.249 0.1373 0.9102 0.7587 + 214ILE HB 6685 3.977 6.859 7.152 -0.4242 1.3398 0.4580 + 214ILE CG2 6686 3.822 6.967 7.262 0.0274 -0.0160 0.1905 + 214ILE HG21 6687 3.797 7.011 7.361 -2.2216 -0.1232 -0.2710 + 214ILE HG22 6688 3.747 6.887 7.245 0.4620 -0.1244 -1.3583 + 214ILE HG23 6689 3.798 7.040 7.183 3.7754 -0.5979 -1.7231 + 214ILE CG1 6690 4.056 7.039 7.243 0.3323 -0.9566 0.0292 + 214ILE HG11 6691 4.097 7.071 7.342 0.9422 1.5585 -0.9790 + 214ILE HG12 6692 3.991 7.122 7.210 1.0495 -0.9891 -1.4991 + 214ILE CD 6693 4.160 7.033 7.130 0.3346 0.6723 -0.2076 + 214ILE HD1 6694 4.221 6.944 7.155 -2.3468 -1.3028 -0.2877 + 214ILE HD2 6695 4.230 7.118 7.117 -1.4444 2.1706 -0.4692 + 214ILE HD3 6696 4.110 7.003 7.035 0.0012 1.7165 -0.3727 + 214ILE C 6697 3.890 6.704 7.360 -0.0262 0.2185 0.2055 + 214ILE O 6698 3.804 6.701 7.447 0.1852 0.1466 0.3277 + 215THR N 6699 3.905 6.606 7.265 0.5951 -1.1656 0.4142 + 215THR HN 6700 3.969 6.623 7.191 -0.1447 0.3354 0.0775 + 215THR CA 6701 3.799 6.506 7.243 0.4997 -0.5604 -0.0303 + 215THR HA 6702 3.716 6.510 7.312 0.6588 2.0182 0.0934 + 215THR CB 6703 3.754 6.518 7.097 0.1486 0.2326 -0.0875 + 215THR HB 6704 3.696 6.426 7.071 -1.3605 0.4297 2.2798 + 215THR OG1 6705 3.864 6.542 7.012 -0.1821 -0.5073 0.2076 + 215THR HG1 6706 3.821 6.528 6.927 -0.0889 -0.2808 0.1233 + 215THR CG2 6707 3.659 6.638 7.082 0.0154 -0.1758 0.8950 + 215THR HG21 6708 3.635 6.642 6.974 -0.0245 -2.3586 0.7692 + 215THR HG22 6709 3.699 6.738 7.107 -2.4456 1.4563 -1.2280 + 215THR HG23 6710 3.562 6.617 7.133 0.1823 -0.1984 1.2049 + 215THR C 6711 3.871 6.362 7.239 -0.7080 -0.3269 0.3569 + 215THR O 6712 3.815 6.258 7.220 -0.0520 -0.1472 0.6420 + 216GLY N 6713 4.006 6.360 7.253 0.3502 0.0584 0.1957 + 216GLY HN 6714 4.061 6.442 7.269 1.4762 -0.4522 -0.9036 + 216GLY CA 6715 4.095 6.240 7.214 -0.0615 0.1328 0.4619 + 216GLY HA1 6716 4.057 6.148 7.256 2.4261 -1.0221 0.3814 + 216GLY HA2 6717 4.196 6.268 7.240 -0.8895 1.5484 2.3371 + 216GLY C 6718 4.090 6.209 7.070 -0.1789 -0.5554 0.7688 + 216GLY O 6719 4.128 6.092 7.036 -0.1196 -0.4005 0.3992 + 217THR N 6720 4.043 6.293 6.976 0.1880 -0.2569 -0.6466 + 217THR HN 6721 3.998 6.376 7.009 -1.3048 -2.1895 2.6027 + 217THR CA 6722 4.047 6.268 6.833 -0.0444 0.3763 -0.1566 + 217THR HA 6723 4.006 6.360 6.794 -1.9042 0.2446 1.2968 + 217THR CB 6724 4.186 6.251 6.762 0.1649 -0.1136 -0.6276 + 217THR HB 6725 4.229 6.150 6.780 -1.3019 -1.2395 -2.9758 + 217THR OG1 6726 4.276 6.339 6.819 -0.8284 -0.2316 0.2225 + 217THR HG1 6727 4.258 6.328 6.912 -1.7199 -2.6359 -0.1608 + 217THR CG2 6728 4.174 6.277 6.613 -0.5589 -0.3093 -0.3791 + 217THR HG21 6729 4.115 6.201 6.557 -1.0752 0.0549 -0.3356 + 217THR HG22 6730 4.277 6.285 6.573 0.2884 -0.0410 1.7354 + 217THR HG23 6731 4.124 6.373 6.592 -1.4711 -0.7851 -0.4615 + 217THR C 6732 3.955 6.156 6.788 0.2466 0.6110 0.1992 + 217THR O 6733 3.986 6.037 6.818 -0.0821 -0.4288 0.1846 + 218GLY N 6734 3.845 6.184 6.713 0.3462 0.1173 -0.1413 + 218GLY HN 6735 3.816 6.279 6.705 1.1823 0.7919 3.1654 + 218GLY CA 6736 3.766 6.084 6.637 -0.0673 0.3717 0.0026 + 218GLY HA1 6737 3.663 6.112 6.622 0.3746 1.0260 -2.0815 + 218GLY HA2 6738 3.761 5.984 6.678 0.2207 0.4442 0.2194 + 218GLY C 6739 3.815 6.084 6.500 -0.0363 -0.1665 0.1624 + 218GLY O 6740 3.866 5.978 6.453 0.2080 -0.0903 0.0213 + 219ILE N 6741 3.781 6.190 6.429 0.3769 0.1242 0.3844 + 219ILE HN 6742 3.749 6.267 6.484 0.6484 -0.3804 1.2719 + 219ILE CA 6743 3.796 6.224 6.286 0.5360 0.1245 -0.0850 + 219ILE HA 6744 3.728 6.307 6.270 0.1588 0.0765 1.2034 + 219ILE CB 6745 3.939 6.276 6.257 0.6976 0.4561 0.6195 + 219ILE HB 6746 3.936 6.322 6.156 -3.3363 4.1635 2.1354 + 219ILE CG2 6747 3.966 6.394 6.355 0.3607 -0.5225 -0.1160 + 219ILE HG21 6748 3.885 6.469 6.349 1.2690 0.4734 -0.2723 + 219ILE HG22 6749 4.062 6.449 6.346 0.2711 -0.2792 0.4185 + 219ILE HG23 6750 3.961 6.352 6.458 -2.0028 0.6018 0.2795 + 219ILE CG1 6751 4.054 6.174 6.262 -0.8842 -0.6597 -0.0930 + 219ILE HG11 6752 4.055 6.121 6.360 -2.1557 -0.2255 0.1711 + 219ILE HG12 6753 4.143 6.240 6.259 -0.7344 -0.7119 1.7073 + 219ILE CD 6754 4.069 6.086 6.143 0.8515 0.4705 0.0102 + 219ILE HD1 6755 3.970 6.043 6.113 1.7088 -0.1381 -2.1667 + 219ILE HD2 6756 4.142 6.003 6.141 -0.5216 -0.8708 -3.6814 + 219ILE HD3 6757 4.096 6.157 6.061 -0.0254 -0.6028 -1.2555 + 219ILE C 6758 3.751 6.125 6.184 0.1008 0.0342 0.7288 + 219ILE O 6759 3.729 6.155 6.067 -0.5357 -0.2342 -0.3047 + 220ASN N 6760 3.712 6.003 6.227 0.2584 0.3493 -0.1536 + 220ASN HN 6761 3.753 5.974 6.312 0.3324 -0.3521 -0.4238 + 220ASN CA 6762 3.646 5.901 6.153 0.2405 -0.0342 0.3099 + 220ASN HA 6763 3.633 5.941 6.054 0.8025 -0.9879 -0.1617 + 220ASN CB 6764 3.751 5.785 6.139 0.1428 0.1658 -0.0719 + 220ASN HB1 6765 3.770 5.758 6.245 -0.2257 -1.6653 -0.4316 + 220ASN HB2 6766 3.840 5.828 6.090 -0.5482 0.3000 -1.2379 + 220ASN CG 6767 3.701 5.666 6.065 1.4228 0.2285 0.8452 + 220ASN OD1 6768 3.577 5.652 6.044 -0.2525 -0.6830 -0.3202 + 220ASN ND2 6769 3.788 5.575 6.011 0.1283 0.0347 0.4911 + 220ASN HD21 6770 3.749 5.520 5.937 -1.8299 0.7462 0.9282 + 220ASN HD22 6771 3.880 5.573 6.050 0.0830 0.2520 0.6140 + 220ASN C 6772 3.518 5.860 6.228 0.0445 -0.7024 -0.9260 + 220ASN O 6773 3.520 5.807 6.341 0.1812 0.5529 -0.2578 + 221PRO N 6774 3.397 5.884 6.173 -0.7226 0.2946 0.5616 + 221PRO CD 6775 3.384 5.984 6.059 0.1570 0.1370 -0.1185 + 221PRO HD1 6776 3.395 5.931 5.962 -0.2050 -0.0838 -0.0406 + 221PRO HD2 6777 3.466 6.059 6.062 1.6666 -1.4490 -0.2895 + 221PRO CA 6778 3.266 5.853 6.230 -0.3628 0.1031 -0.3315 + 221PRO HA 6779 3.260 5.896 6.329 -0.1137 0.4664 -0.4686 + 221PRO CB 6780 3.165 5.918 6.132 1.1977 1.1911 0.0491 + 221PRO HB1 6781 3.077 5.961 6.185 0.3958 0.1429 -0.4039 + 221PRO HB2 6782 3.127 5.852 6.051 -1.4543 -0.3854 2.4027 + 221PRO CG 6783 3.244 6.034 6.072 -0.4585 0.8100 -0.8782 + 221PRO HG1 6784 3.206 6.074 5.976 -0.4878 0.9482 -0.8096 + 221PRO HG2 6785 3.236 6.117 6.146 -0.3159 -1.1658 1.4851 + 221PRO C 6786 3.241 5.708 6.250 -0.2503 0.4762 0.7346 + 221PRO O 6787 3.190 5.669 6.352 0.0392 -0.0975 0.1114 + 222ALA N 6788 3.292 5.626 6.154 -0.3700 0.2018 0.5359 + 222ALA HN 6789 3.332 5.666 6.073 0.2970 -1.8679 -0.1984 + 222ALA CA 6790 3.292 5.490 6.167 -0.2335 0.1087 0.1973 + 222ALA HA 6791 3.187 5.467 6.179 -0.8294 2.1491 -0.6672 + 222ALA CB 6792 3.348 5.425 6.042 -0.5166 -0.0507 -0.1520 + 222ALA HB1 6793 3.291 5.460 5.954 -1.9508 -0.8865 0.4034 + 222ALA HB2 6794 3.346 5.314 6.043 -0.0766 -0.0712 -1.2097 + 222ALA HB3 6795 3.452 5.460 6.029 0.2713 -1.8809 0.7860 + 222ALA C 6796 3.373 5.443 6.291 0.6268 -0.3559 -0.4120 + 222ALA O 6797 3.325 5.364 6.373 -0.2440 0.1998 0.0613 + 223ARG N 6798 3.491 5.499 6.318 0.4420 -0.0850 0.3139 + 223ARG HN 6799 3.524 5.576 6.263 -1.2007 2.2271 2.4062 + 223ARG CA 6800 3.572 5.454 6.426 -0.4947 -0.0274 -0.1711 + 223ARG HA 6801 3.593 5.350 6.410 0.9139 0.3139 -0.7254 + 223ARG CB 6802 3.707 5.532 6.416 -0.1651 0.7084 0.0309 + 223ARG HB1 6803 3.699 5.641 6.392 0.0903 -0.0167 -4.2015 + 223ARG HB2 6804 3.773 5.506 6.331 0.2401 1.0269 0.2437 + 223ARG CG 6805 3.805 5.537 6.538 -0.4387 -0.0145 0.4843 + 223ARG HG1 6806 3.908 5.539 6.497 -0.2983 -5.4675 -0.0944 + 223ARG HG2 6807 3.794 5.452 6.608 -0.1958 -0.6620 -0.2445 + 223ARG CD 6808 3.794 5.673 6.612 -0.3532 -0.6591 -0.1659 + 223ARG HD1 6809 3.697 5.696 6.661 1.5985 2.2113 2.7011 + 223ARG HD2 6810 3.820 5.758 6.545 -1.9102 -0.1533 -0.1763 + 223ARG NE 6811 3.882 5.672 6.733 -0.9350 0.3484 -0.3221 + 223ARG HE 6812 3.955 5.740 6.741 -0.3149 -0.3914 0.5384 + 223ARG CZ 6813 3.843 5.617 6.849 0.7735 -0.4342 -0.2622 + 223ARG NH1 6814 3.737 5.540 6.869 0.1155 0.4474 0.0755 + 223ARG HH11 6815 3.675 5.526 6.792 1.6301 -1.1075 -0.9369 + 223ARG HH12 6816 3.744 5.482 6.950 -0.8194 1.9954 1.2973 + 223ARG NH2 6817 3.920 5.634 6.955 -0.1731 -0.0739 0.1877 + 223ARG HH21 6818 4.003 5.689 6.949 0.8716 -1.5893 0.1654 + 223ARG HH22 6819 3.899 5.581 7.038 0.8060 -2.0372 -0.7480 + 223ARG C 6820 3.516 5.462 6.563 0.2569 0.0680 -0.3887 + 223ARG O 6821 3.534 5.377 6.651 -0.0662 -0.4482 -0.0966 + 224SER N 6822 3.449 5.576 6.587 -0.1479 -0.2008 -0.1298 + 224SER HN 6823 3.451 5.641 6.511 -0.0137 -0.6768 -0.5430 + 224SER CA 6824 3.386 5.602 6.717 -0.0100 0.3245 -0.5248 + 224SER HA 6825 3.446 5.566 6.799 -3.5020 0.0144 2.1535 + 224SER CB 6826 3.352 5.759 6.713 0.8549 -0.0637 0.7569 + 224SER HB1 6827 3.306 5.796 6.807 2.7720 2.3945 0.8208 + 224SER HB2 6828 3.284 5.793 6.631 0.5446 -0.4496 0.8519 + 224SER OG 6829 3.477 5.832 6.716 -0.3947 -0.7085 0.1814 + 224SER HG1 6830 3.514 5.815 6.803 1.6372 0.6782 -0.3471 + 224SER C 6831 3.257 5.530 6.727 -0.4277 0.6600 0.2171 + 224SER O 6832 3.220 5.499 6.841 0.6916 -0.5897 -0.1350 + 225PHE N 6833 3.192 5.488 6.614 -0.6594 0.2617 -1.2694 + 225PHE HN 6834 3.224 5.526 6.527 0.0455 2.9537 0.0518 + 225PHE CA 6835 3.080 5.393 6.609 0.6066 0.7129 -0.5038 + 225PHE HA 6836 3.001 5.412 6.680 0.3025 -0.5957 -0.4566 + 225PHE CB 6837 3.014 5.407 6.466 -0.2461 -0.4506 0.2162 + 225PHE HB1 6838 3.085 5.378 6.385 -0.5715 -0.6153 -0.0112 + 225PHE HB2 6839 2.999 5.516 6.450 -1.8799 -0.9232 -1.9262 + 225PHE CG 6840 2.886 5.342 6.450 0.2547 -0.2354 -0.6874 + 225PHE CD1 6841 2.773 5.392 6.515 0.2864 -0.8973 -0.1488 + 225PHE HD1 6842 2.780 5.472 6.587 0.3734 -1.0407 0.0043 + 225PHE CE1 6843 2.645 5.336 6.499 -0.5465 -0.1944 0.1992 + 225PHE HE1 6844 2.559 5.382 6.545 -1.4621 -0.4362 -1.2460 + 225PHE CZ 6845 2.632 5.214 6.422 0.0821 -0.2315 -0.0411 + 225PHE HZ 6846 2.541 5.157 6.416 1.1872 -2.0890 -0.0064 + 225PHE CD2 6847 2.871 5.233 6.366 0.5334 -0.3337 -0.0400 + 225PHE HD2 6848 2.958 5.191 6.317 0.1410 -1.6378 0.3434 + 225PHE CE2 6849 2.746 5.160 6.358 -0.3512 0.6963 -0.4848 + 225PHE HE2 6850 2.738 5.064 6.308 -1.7289 -0.5817 1.9687 + 225PHE C 6851 3.118 5.252 6.648 0.0511 -0.1697 -0.3660 + 225PHE O 6852 3.053 5.177 6.719 -0.0803 0.5734 0.0751 + 226GLY N 6853 3.234 5.216 6.593 0.6469 0.0947 -0.3497 + 226GLY HN 6854 3.262 5.273 6.516 2.7095 1.0883 1.0568 + 226GLY CA 6855 3.302 5.090 6.620 0.4757 0.0037 -0.4372 + 226GLY HA1 6856 3.404 5.100 6.585 0.4040 1.8162 -0.2272 + 226GLY HA2 6857 3.253 4.999 6.587 0.4617 -0.0122 -0.3725 + 226GLY C 6858 3.328 5.062 6.767 -0.1334 0.3159 0.1745 + 226GLY O 6859 3.303 4.953 6.815 0.1742 -0.2919 0.3795 + 227ALA N 6860 3.396 5.153 6.843 -0.3577 -0.4056 0.1926 + 227ALA HN 6861 3.440 5.226 6.789 -1.1739 0.5431 0.7771 + 227ALA CA 6862 3.416 5.157 6.981 -0.6113 -0.0519 0.2397 + 227ALA HA 6863 3.461 5.066 7.017 1.2598 -1.2621 -4.4481 + 227ALA CB 6864 3.525 5.257 7.015 0.5306 0.5824 -0.2779 + 227ALA HB1 6865 3.483 5.358 6.998 -3.0762 0.0532 3.6571 + 227ALA HB2 6866 3.613 5.228 6.953 -2.4116 -2.4849 -3.5304 + 227ALA HB3 6867 3.551 5.247 7.122 -0.8689 0.2744 0.0625 + 227ALA C 6868 3.285 5.159 7.056 -0.5457 -0.5155 -0.5671 + 227ALA O 6869 3.268 5.074 7.146 -0.1945 -0.2123 -0.1278 + 228ALA N 6870 3.198 5.254 7.024 -0.1574 -0.1314 -0.0576 + 228ALA HN 6871 3.228 5.311 6.949 4.1967 -2.1468 -0.1888 + 228ALA CA 6872 3.076 5.288 7.101 0.4413 0.6246 0.5592 + 228ALA HA 6873 3.099 5.298 7.206 -2.4169 -0.4290 1.3864 + 228ALA CB 6874 3.001 5.412 7.051 0.6512 -0.8347 -0.8428 + 228ALA HB1 6875 2.997 5.416 6.940 -1.4052 -1.4673 -0.8302 + 228ALA HB2 6876 3.080 5.487 7.075 -0.5658 -0.6146 3.1276 + 228ALA HB3 6877 2.900 5.441 7.087 0.3486 -2.0075 -0.7171 + 228ALA C 6878 2.981 5.174 7.104 0.3987 0.3179 -0.4616 + 228ALA O 6879 2.924 5.147 7.207 0.1661 -0.4666 -0.3176 + 229VAL N 6880 2.959 5.105 6.998 -0.2148 0.2159 -0.0098 + 229VAL HN 6881 3.001 5.133 6.913 2.3514 -0.7031 0.8529 + 229VAL CA 6882 2.864 4.995 6.984 0.1165 -0.1328 -0.2715 + 229VAL HA 6883 2.771 5.045 7.005 2.2884 4.6453 -0.6657 + 229VAL CB 6884 2.841 4.966 6.834 -0.4939 -0.2666 0.2384 + 229VAL HB 6885 2.939 4.974 6.782 -0.4614 0.6095 0.4279 + 229VAL CG1 6886 2.791 4.818 6.811 -0.4982 -0.1629 0.0695 + 229VAL HG11 6887 2.698 4.795 6.868 0.3806 -1.5387 1.0037 + 229VAL HG12 6888 2.870 4.748 6.844 -1.4566 -1.6133 -0.6279 + 229VAL HG13 6889 2.779 4.793 6.704 1.2822 -0.7895 -0.0208 + 229VAL CG2 6890 2.740 5.061 6.773 -0.4108 -0.5551 0.6420 + 229VAL HG21 6891 2.785 5.162 6.760 0.4730 -1.1966 -1.6293 + 229VAL HG22 6892 2.644 5.070 6.829 -1.2376 1.1090 -0.9435 + 229VAL HG23 6893 2.722 5.015 6.674 1.5913 0.1435 -0.0819 + 229VAL C 6894 2.906 4.875 7.077 0.4898 -0.6269 -0.1114 + 229VAL O 6895 2.821 4.809 7.140 0.5331 -0.2286 -0.3676 + 230ILE N 6896 3.039 4.848 7.084 -0.5157 -0.0852 -0.2967 + 230ILE HN 6897 3.099 4.911 7.034 -1.2910 0.0186 -1.1384 + 230ILE CA 6898 3.089 4.730 7.153 0.4988 -0.0018 0.2340 + 230ILE HA 6899 3.012 4.655 7.150 0.0006 0.5152 -2.2989 + 230ILE CB 6900 3.215 4.691 7.070 0.1795 0.3807 -0.1123 + 230ILE HB 6901 3.284 4.778 7.068 -0.2947 0.7595 0.0062 + 230ILE CG2 6902 3.284 4.571 7.138 0.5672 0.3904 -0.2645 + 230ILE HG21 6903 3.342 4.618 7.221 -0.5642 -1.2349 1.5149 + 230ILE HG22 6904 3.359 4.523 7.072 -0.0769 0.2119 -0.8892 + 230ILE HG23 6905 3.226 4.485 7.177 1.6873 -0.9031 -1.3346 + 230ILE CG1 6906 3.175 4.656 6.925 0.3528 0.1729 0.4183 + 230ILE HG11 6907 3.263 4.635 6.860 -0.6143 0.2729 -0.9835 + 230ILE HG12 6908 3.121 4.740 6.875 -2.2560 -1.7322 -0.2340 + 230ILE CD 6909 3.088 4.527 6.910 -0.9432 0.0506 -0.0147 + 230ILE HD1 6910 3.041 4.508 6.811 -2.6864 -1.5645 1.0387 + 230ILE HD2 6911 2.991 4.536 6.964 -2.3845 -0.5738 -2.3631 + 230ILE HD3 6912 3.135 4.431 6.942 -0.0007 0.6926 0.5523 + 230ILE C 6913 3.116 4.762 7.298 -0.0359 0.0091 -0.3474 + 230ILE O 6914 3.135 4.665 7.375 -0.0385 0.2221 0.2580 + 231ILE N 6915 3.117 4.888 7.344 -0.1588 0.5024 -0.0016 + 231ILE HN 6916 3.115 4.965 7.281 -2.1174 -0.5125 -1.2424 + 231ILE CA 6917 3.145 4.918 7.481 -0.6284 -0.6207 -0.3100 + 231ILE HA 6918 3.186 4.829 7.528 -1.7254 -1.4944 -0.9398 + 231ILE CB 6919 3.249 5.032 7.483 0.0895 0.1833 0.1206 + 231ILE HB 6920 3.331 5.002 7.414 -0.0953 0.9216 -0.4417 + 231ILE CG2 6921 3.193 5.170 7.437 0.0628 -0.4845 -0.4897 + 231ILE HG21 6922 3.278 5.240 7.418 0.8985 -1.0456 1.0158 + 231ILE HG22 6923 3.136 5.215 7.520 3.3384 1.1631 1.0604 + 231ILE HG23 6924 3.129 5.162 7.347 -1.9043 -0.8591 0.8861 + 231ILE CG1 6925 3.328 5.053 7.619 -0.3589 0.4995 0.5590 + 231ILE HG11 6926 3.267 5.106 7.696 1.5662 0.0242 2.4835 + 231ILE HG12 6927 3.421 5.113 7.606 1.1419 -1.6539 0.9090 + 231ILE CD 6928 3.380 4.923 7.697 -0.1077 -0.3091 0.3242 + 231ILE HD1 6929 3.300 4.851 7.727 -1.6012 1.4122 0.6806 + 231ILE HD2 6930 3.431 4.965 7.786 -1.0366 0.2829 0.5958 + 231ILE HD3 6931 3.458 4.865 7.643 0.3943 -0.0796 0.7962 + 231ILE C 6932 3.025 4.953 7.560 0.1083 -0.2156 -0.1628 + 231ILE O 6933 3.020 4.943 7.685 -0.0174 0.7788 0.0683 + 232ASN N 6934 2.931 5.005 7.485 0.2887 -0.2715 0.0230 + 232ASN HN 6935 2.947 5.017 7.387 0.9679 -0.3911 0.1119 + 232ASN CA 6936 2.789 5.031 7.518 -0.2924 0.1644 -0.5606 + 232ASN HA 6937 2.761 5.100 7.440 0.7812 0.5949 -0.5806 + 232ASN CB 6938 2.706 4.899 7.508 -0.0338 -0.0716 0.0354 + 232ASN HB1 6939 2.709 4.833 7.597 -1.3192 -0.5763 -0.2713 + 232ASN HB2 6940 2.743 4.835 7.426 -0.0831 1.1339 -0.9607 + 232ASN CG 6941 2.558 4.930 7.465 0.2575 -0.6768 -0.0869 + 232ASN OD1 6942 2.521 5.040 7.427 0.1543 0.1425 -0.3624 + 232ASN ND2 6943 2.471 4.833 7.479 0.4526 -0.1139 0.2618 + 232ASN HD21 6944 2.380 4.863 7.508 -0.9708 -2.8051 -1.0088 + 232ASN HD22 6945 2.494 4.742 7.513 0.3617 -0.2588 -0.0561 + 232ASN C 6946 2.772 5.108 7.643 0.3483 -0.1106 -0.3009 + 232ASN O 6947 2.689 5.076 7.732 -0.2802 0.4296 0.6779 + 233ASP N 6948 2.853 5.212 7.664 0.6782 -0.0627 -0.0113 + 233ASP HN 6949 2.898 5.265 7.592 0.4301 -0.7502 -0.6962 + 233ASP CA 6950 2.864 5.287 7.783 -0.2699 -0.6234 0.3901 + 233ASP HA 6951 2.819 5.237 7.868 0.8636 0.7599 1.8861 + 233ASP CB 6952 3.010 5.316 7.815 0.0635 -0.1663 0.3967 + 233ASP HB1 6953 3.046 5.392 7.743 -2.0348 -1.0580 -1.7291 + 233ASP HB2 6954 3.064 5.221 7.793 -0.6921 -0.4382 -0.3331 + 233ASP CG 6955 3.043 5.381 7.952 0.0653 1.4693 -0.3584 + 233ASP OD1 6956 2.953 5.389 8.040 0.3316 -0.0719 -0.3893 + 233ASP OD2 6957 3.166 5.399 7.977 0.1715 0.2060 0.1537 + 233ASP C 6958 2.787 5.419 7.770 -0.0938 -0.6348 0.0790 + 233ASP O 6959 2.793 5.489 7.673 0.0417 -0.1618 -0.0592 + 234LYS N 6960 2.714 5.458 7.880 -0.3434 0.3136 1.3480 + 234LYS HN 6961 2.693 5.398 7.957 0.1615 -2.6828 -0.6802 + 234LYS CA 6962 2.645 5.586 7.883 0.0851 0.0651 0.8540 + 234LYS HA 6963 2.570 5.573 7.806 1.6083 -0.8682 -0.5375 + 234LYS CB 6964 2.586 5.607 8.028 0.4249 0.0963 0.5168 + 234LYS HB1 6965 2.672 5.602 8.098 -0.9188 -1.0152 2.1699 + 234LYS HB2 6966 2.517 5.524 8.056 -0.5056 0.0359 -1.7272 + 234LYS CG 6967 2.513 5.736 8.064 -0.0158 0.3027 0.3946 + 234LYS HG1 6968 2.594 5.811 8.054 0.1824 -0.2030 -2.7927 + 234LYS HG2 6969 2.470 5.731 8.167 -0.4798 -0.5994 0.1656 + 234LYS CD 6970 2.400 5.772 7.963 0.2615 0.1859 0.2353 + 234LYS HD1 6971 2.340 5.680 7.950 0.6491 -0.2666 1.5220 + 234LYS HD2 6972 2.453 5.805 7.871 1.3464 0.7557 1.0301 + 234LYS CE 6973 2.311 5.884 8.007 -0.2387 -0.3783 -0.3226 + 234LYS HE1 6974 2.374 5.965 8.051 -0.0788 -0.8286 0.3038 + 234LYS HE2 6975 2.238 5.848 8.083 -1.1332 0.3484 -0.8271 + 234LYS NZ 6976 2.234 5.943 7.897 0.5887 -0.0803 -0.1454 + 234LYS HZ1 6977 2.195 5.859 7.850 2.5315 -0.7777 -0.5754 + 234LYS HZ2 6978 2.311 5.983 7.839 -0.4529 2.3147 0.0306 + 234LYS HZ3 6979 2.160 6.014 7.914 -0.5450 -0.7821 -1.8348 + 234LYS C 6980 2.711 5.721 7.851 -0.9842 0.4136 -0.1356 + 234LYS O 6981 2.665 5.809 7.782 -0.1705 0.1133 -0.2913 + 235LYS N 6982 2.837 5.749 7.902 -0.0793 -0.5262 -0.4423 + 235LYS HN 6983 2.870 5.698 7.981 1.0740 0.8317 0.0022 + 235LYS CA 6984 2.911 5.872 7.861 0.7173 0.7087 0.5807 + 235LYS HA 6985 2.845 5.957 7.872 -0.3982 0.0330 -0.6035 + 235LYS CB 6986 3.033 5.890 7.957 -0.0538 0.0858 0.6722 + 235LYS HB1 6987 3.093 5.797 7.957 1.7114 1.1539 2.2214 + 235LYS HB2 6988 3.006 5.899 8.064 5.5960 -0.8050 2.5085 + 235LYS CG 6989 3.131 6.005 7.930 -0.4665 -0.0634 0.0409 + 235LYS HG1 6990 3.182 5.978 7.835 1.6325 -0.1874 1.1359 + 235LYS HG2 6991 3.217 5.987 7.998 -2.1176 -3.5926 1.4756 + 235LYS CD 6992 3.075 6.146 7.949 -0.3667 0.7493 0.4414 + 235LYS HD1 6993 3.033 6.161 8.051 0.3189 1.2720 0.6506 + 235LYS HD2 6994 2.996 6.153 7.871 -0.7016 0.2083 0.7286 + 235LYS CE 6995 3.190 6.246 7.927 0.5383 0.1488 -0.2017 + 235LYS HE1 6996 3.250 6.217 7.838 0.4439 1.3107 -0.6671 + 235LYS HE2 6997 3.264 6.250 8.010 0.9062 -1.4278 -0.4285 + 235LYS NZ 6998 3.146 6.389 7.903 0.0211 -0.2121 0.4537 + 235LYS HZ1 6999 3.224 6.458 7.897 0.2219 -0.4950 -0.3206 + 235LYS HZ2 7000 3.076 6.408 7.977 -0.1646 -2.0304 0.7851 + 235LYS HZ3 7001 3.101 6.380 7.809 0.2113 -0.7959 0.4141 + 235LYS C 7002 2.954 5.865 7.715 -0.7286 0.5408 0.3626 + 235LYS O 7003 2.947 5.965 7.649 0.1759 -0.1468 0.6660 + 236ALA N 7004 2.998 5.748 7.664 0.1934 0.0649 0.1043 + 236ALA HN 7005 3.000 5.664 7.718 -1.5952 -0.2798 -0.3002 + 236ALA CA 7006 3.045 5.730 7.528 0.4990 0.0156 -0.2352 + 236ALA HA 7007 3.104 5.818 7.504 0.6227 0.2325 0.8149 + 236ALA CB 7008 3.119 5.593 7.524 0.3666 0.2748 -0.2498 + 236ALA HB1 7009 3.146 5.576 7.418 1.5848 -1.3024 0.2817 + 236ALA HB2 7010 3.061 5.511 7.572 1.0932 -0.1417 -0.0830 + 236ALA HB3 7011 3.207 5.594 7.592 0.5954 2.2094 -0.5267 + 236ALA C 7012 2.930 5.740 7.429 -0.8350 -0.1013 -0.4140 + 236ALA O 7013 2.946 5.781 7.315 -0.0752 0.1237 0.4566 + 237TRP N 7014 2.808 5.726 7.480 0.1356 0.5269 -0.1950 + 237TRP HN 7015 2.795 5.710 7.578 -1.7747 2.0301 -0.1599 + 237TRP CA 7016 2.697 5.753 7.396 0.0412 -0.6961 -0.6073 + 237TRP HA 7017 2.714 5.733 7.292 0.2304 -1.7549 -0.3861 + 237TRP CB 7018 2.576 5.667 7.433 -0.1233 -1.1129 0.3753 + 237TRP HB1 7019 2.483 5.702 7.384 -0.5882 0.7768 2.4712 + 237TRP HB2 7020 2.552 5.667 7.542 -0.2874 -1.1909 0.3392 + 237TRP CG 7021 2.582 5.532 7.367 0.0530 -0.4265 -0.1516 + 237TRP CD1 7022 2.568 5.419 7.448 0.2350 0.3373 -0.0578 + 237TRP HD1 7023 2.555 5.414 7.555 -0.1526 0.3715 -0.1029 + 237TRP NE1 7024 2.564 5.309 7.362 0.2700 -0.4130 0.1051 + 237TRP HE1 7025 2.545 5.217 7.386 -1.5669 0.0168 0.4275 + 237TRP CE2 7026 2.573 5.350 7.234 -0.2042 0.5273 0.2275 + 237TRP CD2 7027 2.595 5.485 7.230 -0.2295 0.1351 0.0831 + 237TRP CE3 7028 2.624 5.547 7.109 0.5464 0.3243 -0.2441 + 237TRP HE3 7029 2.636 5.654 7.099 -2.5489 0.9039 1.0303 + 237TRP CZ3 7030 2.631 5.469 6.989 0.4716 -0.5360 0.3043 + 237TRP HZ3 7031 2.660 5.519 6.898 1.1190 -1.7142 -0.1609 + 237TRP CZ2 7032 2.572 5.274 7.119 0.2271 -0.1289 0.0692 + 237TRP HZ2 7033 2.556 5.167 7.123 -1.4697 0.0291 -1.2998 + 237TRP CH2 7034 2.595 5.335 6.989 -0.2153 0.0540 -0.1900 + 237TRP HH2 7035 2.600 5.281 6.896 -0.4345 -0.1726 -0.0706 + 237TRP C 7036 2.655 5.904 7.397 -0.1768 0.1390 -0.3201 + 237TRP O 7037 2.622 5.954 7.295 -0.5457 -0.2425 -0.2398 + 238ASP N 7038 2.661 5.965 7.516 0.0366 -0.5982 0.6292 + 238ASP HN 7039 2.687 5.918 7.599 0.4407 -0.4611 0.5800 + 238ASP CA 7040 2.629 6.101 7.541 1.0982 -0.0595 0.3976 + 238ASP HA 7041 2.526 6.112 7.510 0.6710 -0.0946 1.7323 + 238ASP CB 7042 2.646 6.141 7.690 -0.1524 0.0483 1.0935 + 238ASP HB1 7043 2.628 6.251 7.691 -0.1476 0.0485 1.1953 + 238ASP HB2 7044 2.750 6.138 7.731 -0.1297 0.1133 1.0408 + 238ASP CG 7045 2.544 6.078 7.780 -0.4891 -0.5428 0.4848 + 238ASP OD1 7046 2.449 6.018 7.728 0.1372 -0.0393 -0.8023 + 238ASP OD2 7047 2.543 6.100 7.901 -0.1686 -0.6263 0.5636 + 238ASP C 7048 2.709 6.192 7.454 -0.0826 -0.3807 0.1916 + 238ASP O 7049 2.659 6.291 7.389 -0.4138 0.0255 0.3007 + 239ASP N 7050 2.842 6.166 7.448 0.2155 -0.7093 0.0223 + 239ASP HN 7051 2.881 6.091 7.501 1.8495 0.8066 1.0600 + 239ASP CA 7052 2.925 6.253 7.363 -0.7816 -0.0214 0.4090 + 239ASP HA 7053 2.888 6.352 7.346 0.2750 0.6909 1.9925 + 239ASP CB 7054 3.065 6.276 7.430 0.4608 0.3045 0.1058 + 239ASP HB1 7055 3.142 6.327 7.368 1.6958 2.3105 3.0505 + 239ASP HB2 7056 3.105 6.177 7.460 1.7609 0.3733 -1.2967 + 239ASP CG 7057 3.056 6.355 7.554 0.3891 -0.5094 -0.1952 + 239ASP OD1 7058 2.967 6.445 7.566 -0.3105 0.1393 0.4856 + 239ASP OD2 7059 3.153 6.356 7.633 0.1938 -0.1655 0.4538 + 239ASP C 7060 2.940 6.206 7.219 0.4992 -0.1352 0.3653 + 239ASP O 7061 3.004 6.268 7.134 -0.2360 -0.0882 -0.3115 + 240HSD N 7062 2.865 6.097 7.174 -0.0295 -0.1565 -0.5319 + 240HSD HN 7063 2.813 6.046 7.242 3.4844 -1.0773 1.7791 + 240HSD CA 7064 2.877 6.034 7.045 0.9013 0.1911 0.1694 + 240HSD HA 7065 2.981 6.008 7.035 0.6086 -0.4899 -1.4233 + 240HSD CB 7066 2.782 5.905 7.037 0.5079 -0.1677 -0.0802 + 240HSD HB1 7067 2.679 5.947 7.034 -0.6960 -2.9828 -0.7728 + 240HSD HB2 7068 2.789 5.844 7.130 1.3071 -2.0364 -1.2955 + 240HSD ND1 7069 2.881 5.704 6.922 -0.1359 0.6212 0.0071 + 240HSD HD1 7070 2.925 5.676 7.007 -0.6461 0.5805 0.2583 + 240HSD CG 7071 2.806 5.821 6.915 -0.0902 0.3286 0.1159 + 240HSD CE1 7072 2.858 5.637 6.805 -0.6325 -0.6110 0.2770 + 240HSD HE1 7073 2.900 5.541 6.777 0.5429 0.3081 -1.2944 + 240HSD NE2 7074 2.773 5.704 6.728 -0.2221 0.4079 -0.1284 + 240HSD CD2 7075 2.744 5.822 6.795 0.3256 -0.4203 0.3650 + 240HSD HD2 7076 2.693 5.906 6.748 2.6747 0.0496 -1.5699 + 240HSD C 7077 2.852 6.125 6.926 0.3259 0.3949 0.0938 + 240HSD O 7078 2.906 6.104 6.816 0.0925 -0.2232 -0.0729 + 241TRP N 7079 2.756 6.214 6.941 -0.3777 -0.6353 -0.4754 + 241TRP HN 7080 2.706 6.236 7.024 -0.5348 1.2087 -1.0242 + 241TRP CA 7081 2.713 6.297 6.830 0.9107 0.1053 0.0534 + 241TRP HA 7082 2.676 6.233 6.751 0.4009 0.4214 0.0336 + 241TRP CB 7083 2.596 6.391 6.870 -0.1283 -0.1995 0.5233 + 241TRP HB1 7084 2.515 6.323 6.905 0.6854 -1.0274 0.8500 + 241TRP HB2 7085 2.546 6.441 6.784 0.2622 -0.5187 0.1003 + 241TRP CG 7086 2.620 6.496 6.967 0.5118 -0.1784 -0.1075 + 241TRP CD1 7087 2.625 6.486 7.106 -0.5679 0.9637 0.7600 + 241TRP HD1 7088 2.600 6.388 7.144 -2.4049 0.2624 -1.9793 + 241TRP NE1 7089 2.626 6.609 7.166 0.2431 0.3523 0.1456 + 241TRP HE1 7090 2.578 6.628 7.249 0.3731 -1.6207 0.7307 + 241TRP CE2 7091 2.641 6.701 7.076 -0.1296 -0.3228 -0.3680 + 241TRP CD2 7092 2.638 6.637 6.944 0.0028 -0.1879 -0.4620 + 241TRP CE3 7093 2.655 6.718 6.831 -0.1481 -0.4047 0.2895 + 241TRP HE3 7094 2.667 6.689 6.728 -1.6652 0.4100 -0.1447 + 241TRP CZ3 7095 2.667 6.860 6.848 0.4277 0.1155 0.2527 + 241TRP HZ3 7096 2.681 6.926 6.763 -0.6921 0.2485 0.1617 + 241TRP CZ2 7097 2.653 6.835 7.084 -0.8284 0.2622 -0.6203 + 241TRP HZ2 7098 2.672 6.885 7.178 -0.9905 0.2634 -0.5873 + 241TRP CH2 7099 2.673 6.909 6.970 0.0871 -0.4810 -0.0383 + 241TRP HH2 7100 2.692 7.015 6.979 0.9574 -0.7863 2.2467 + 241TRP C 7101 2.822 6.383 6.765 -0.0128 -0.5561 -0.7849 + 241TRP O 7102 2.823 6.416 6.646 -0.3434 0.5682 -0.7024 + 242ILE N 7103 2.921 6.422 6.850 -0.3371 0.1505 -0.3607 + 242ILE HN 7104 2.924 6.378 6.940 0.2377 0.2379 -0.3371 + 242ILE CA 7105 3.031 6.511 6.821 -0.6337 -0.0119 0.5817 + 242ILE HA 7106 2.990 6.607 6.795 0.5641 0.5811 0.8173 + 242ILE CB 7107 3.113 6.526 6.942 -0.9671 -0.3549 -0.2001 + 242ILE HB 7108 3.151 6.425 6.969 -1.3004 -0.1503 1.1035 + 242ILE CG2 7109 3.246 6.605 6.912 -0.0271 0.0770 -0.1888 + 242ILE HG21 7110 3.208 6.707 6.889 0.5013 0.7359 1.6783 + 242ILE HG22 7111 3.306 6.547 6.839 -1.2578 0.5887 -1.6754 + 242ILE HG23 7112 3.316 6.614 6.998 -0.6655 -1.9666 0.5848 + 242ILE CG1 7113 3.033 6.593 7.062 0.0482 0.2876 0.3800 + 242ILE HG11 7114 2.936 6.545 7.085 0.1250 -0.5242 -0.8795 + 242ILE HG12 7115 3.013 6.696 7.024 -1.7934 0.7336 2.3434 + 242ILE CD 7116 3.105 6.589 7.199 0.2739 -0.7822 -0.1917 + 242ILE HD1 7117 3.149 6.489 7.217 1.9133 -0.0628 0.0208 + 242ILE HD2 7118 3.029 6.614 7.275 1.8813 0.6014 1.0278 + 242ILE HD3 7119 3.186 6.664 7.215 -1.3823 0.7127 1.6623 + 242ILE C 7120 3.115 6.458 6.707 -0.3084 -0.5674 0.2231 + 242ILE O 7121 3.150 6.537 6.616 -0.0198 0.3248 0.0778 + 243PHE N 7122 3.127 6.325 6.701 0.0078 -0.3202 0.3682 + 243PHE HN 7123 3.102 6.271 6.782 -2.7141 0.3538 0.0568 + 243PHE CA 7124 3.216 6.259 6.605 -0.0472 -0.3487 0.0044 + 243PHE HA 7125 3.289 6.333 6.578 -0.4217 0.1170 0.2583 + 243PHE CB 7126 3.291 6.133 6.657 -0.3538 0.1460 -0.0708 + 243PHE HB1 7127 3.378 6.106 6.594 -0.2487 1.9976 -0.7804 + 243PHE HB2 7128 3.222 6.046 6.664 -1.0114 0.5205 -1.5873 + 243PHE CG 7129 3.345 6.173 6.788 0.1795 0.0393 -0.9730 + 243PHE CD1 7130 3.440 6.270 6.792 -0.2305 0.4641 -0.4509 + 243PHE HD1 7131 3.487 6.310 6.703 -1.1602 -0.3401 -1.3220 + 243PHE CE1 7132 3.480 6.323 6.916 0.0035 0.1771 0.0829 + 243PHE HE1 7133 3.564 6.392 6.909 -0.2818 0.5580 0.3545 + 243PHE CZ 7134 3.422 6.281 7.036 0.3706 0.1988 0.5001 + 243PHE HZ 7135 3.439 6.332 7.130 -0.4940 0.6058 0.4507 + 243PHE CD2 7136 3.280 6.134 6.914 -0.0896 0.1752 0.0039 + 243PHE HD2 7137 3.192 6.073 6.897 1.7668 -2.4985 -0.5852 + 243PHE CE2 7138 3.319 6.188 7.033 0.0785 -0.2037 -0.1559 + 243PHE HE2 7139 3.270 6.165 7.127 -0.1908 0.7097 -0.0694 + 243PHE C 7140 3.142 6.223 6.479 -0.2275 0.3098 -0.3062 + 243PHE O 7141 3.196 6.164 6.385 -0.0969 0.4839 -0.4478 + 244TRP N 7142 3.017 6.273 6.469 0.2429 0.3776 0.3075 + 244TRP HN 7143 2.981 6.322 6.548 0.3174 0.6527 0.1752 + 244TRP CA 7144 2.940 6.287 6.344 -0.1081 -0.9904 -0.0054 + 244TRP HA 7145 2.994 6.229 6.271 0.9481 -0.1870 0.0941 + 244TRP CB 7146 2.803 6.224 6.363 0.0879 0.1460 0.4169 + 244TRP HB1 7147 2.736 6.249 6.278 0.4565 0.8029 0.3142 + 244TRP HB2 7148 2.757 6.264 6.456 -0.5816 -2.3105 1.2070 + 244TRP CG 7149 2.807 6.072 6.376 0.4032 0.1185 -0.3037 + 244TRP CD1 7150 2.816 6.011 6.495 -0.0454 -0.2733 -0.9051 + 244TRP HD1 7151 2.814 6.059 6.592 0.2865 0.9185 -1.4706 + 244TRP NE1 7152 2.818 5.873 6.472 -1.2726 0.4583 0.2978 + 244TRP HE1 7153 2.819 5.801 6.537 -1.5558 0.4179 0.2594 + 244TRP CE2 7154 2.815 5.851 6.341 0.0267 0.1388 0.0077 + 244TRP CD2 7155 2.803 5.974 6.274 0.0392 0.5802 0.7197 + 244TRP CE3 7156 2.794 5.976 6.136 0.2795 0.2595 0.0307 + 244TRP HE3 7157 2.780 6.069 6.084 -3.4494 0.9911 1.9987 + 244TRP CZ3 7158 2.794 5.855 6.062 -0.6731 -0.1670 -0.3129 + 244TRP HZ3 7159 2.799 5.855 5.954 0.1521 2.2042 -0.3351 + 244TRP CZ2 7160 2.822 5.733 6.275 0.4281 0.4604 0.1507 + 244TRP HZ2 7161 2.846 5.638 6.320 0.0525 0.3416 0.0998 + 244TRP CH2 7162 2.805 5.739 6.130 0.4140 -0.1181 0.0461 + 244TRP HH2 7163 2.804 5.641 6.085 -0.5954 -0.3917 0.6325 + 244TRP C 7164 2.932 6.437 6.309 -0.9156 -0.1020 -0.2164 + 244TRP O 7165 2.982 6.476 6.200 -0.1739 0.1110 -0.4927 + 245VAL N 7166 2.880 6.519 6.399 -0.8084 -0.3064 -0.4972 + 245VAL HN 7167 2.835 6.482 6.480 -0.2849 -1.2174 -0.6160 + 245VAL CA 7168 2.876 6.664 6.363 0.2009 0.0104 0.0995 + 245VAL HA 7169 2.819 6.670 6.271 2.2801 1.8187 -1.1490 + 245VAL CB 7170 2.789 6.729 6.476 -0.3259 -0.6428 -0.2931 + 245VAL HB 7171 2.828 6.681 6.568 0.1938 -2.1183 -1.2555 + 245VAL CG1 7172 2.805 6.878 6.462 -0.2194 -0.4052 -0.0996 + 245VAL HG11 7173 2.807 6.912 6.356 -0.4644 1.4238 0.4511 + 245VAL HG12 7174 2.905 6.914 6.496 -0.7464 2.0936 -1.0005 + 245VAL HG13 7175 2.732 6.927 6.530 0.5788 -1.6355 1.7404 + 245VAL CG2 7176 2.643 6.690 6.451 0.4201 -0.4148 0.6480 + 245VAL HG21 7177 2.574 6.728 6.529 0.9722 -2.7124 2.3744 + 245VAL HG22 7178 2.624 6.580 6.448 -1.7321 -0.0814 -1.4460 + 245VAL HG23 7179 2.618 6.712 6.345 1.5095 0.0181 0.4756 + 245VAL C 7180 3.004 6.730 6.322 -0.2935 -0.5743 -0.5924 + 245VAL O 7181 3.007 6.801 6.221 -0.2918 0.0404 -0.0137 + 246GLY N 7182 3.114 6.715 6.403 -0.1696 -0.2930 0.0083 + 246GLY HN 7183 3.112 6.649 6.478 0.2499 -1.6668 -1.1345 + 246GLY CA 7184 3.252 6.764 6.374 0.5715 0.2618 -0.0794 + 246GLY HA1 7185 3.311 6.729 6.458 -0.5134 -1.5396 -0.0043 + 246GLY HA2 7186 3.253 6.871 6.366 2.0400 0.2141 -0.7418 + 246GLY C 7187 3.319 6.718 6.238 0.7764 -0.0853 -0.0494 + 246GLY O 7188 3.364 6.803 6.162 -0.1765 0.5423 0.0190 + 247PRO N 7189 3.330 6.587 6.209 0.9361 -0.0798 0.2186 + 247PRO CD 7190 3.325 6.476 6.304 -0.2757 -0.1102 -0.6279 + 247PRO HD1 7191 3.223 6.433 6.292 -1.0900 1.9923 -1.7626 + 247PRO HD2 7192 3.343 6.503 6.410 -2.7690 2.0178 -0.6442 + 247PRO CA 7193 3.385 6.544 6.082 0.4991 -0.1534 0.0666 + 247PRO HA 7194 3.476 6.599 6.064 0.8782 -0.0856 1.9559 + 247PRO CB 7195 3.408 6.394 6.099 0.2958 0.2445 0.0949 + 247PRO HB1 7196 3.495 6.344 6.051 -0.7808 -3.5375 1.7408 + 247PRO HB2 7197 3.319 6.330 6.083 0.5721 0.1463 -1.1768 + 247PRO CG 7198 3.428 6.385 6.253 -0.6816 -0.3409 0.8422 + 247PRO HG1 7199 3.429 6.277 6.281 1.7862 -0.7521 -0.5360 + 247PRO HG2 7200 3.521 6.440 6.276 -2.3572 2.3280 1.6593 + 247PRO C 7201 3.295 6.568 5.960 -0.0802 -0.1756 -0.7156 + 247PRO O 7202 3.362 6.596 5.861 -0.1202 -0.2877 0.0249 + 248PHE N 7203 3.165 6.562 5.968 0.0018 -0.0756 -0.5642 + 248PHE HN 7204 3.114 6.545 6.052 -1.8967 0.4993 -1.5401 + 248PHE CA 7205 3.084 6.607 5.856 0.0324 0.4055 0.0486 + 248PHE HA 7206 3.134 6.551 5.779 1.0134 0.1998 0.8170 + 248PHE CB 7207 2.938 6.568 5.874 -0.6437 -0.5859 0.2254 + 248PHE HB1 7208 2.859 6.630 5.827 -0.3447 -0.4390 -0.0853 + 248PHE HB2 7209 2.926 6.572 5.985 -2.6229 -1.1541 0.0696 + 248PHE CG 7210 2.926 6.424 5.829 -0.1941 -0.8616 0.0078 + 248PHE CD1 7211 2.980 6.314 5.896 -0.2514 0.4558 0.0010 + 248PHE HD1 7212 3.041 6.332 5.982 0.0644 0.5299 -0.2367 + 248PHE CE1 7213 2.943 6.182 5.857 0.7758 -0.8382 -0.4420 + 248PHE HE1 7214 2.988 6.092 5.897 1.7506 -1.5538 -2.9511 + 248PHE CZ 7215 2.864 6.166 5.741 -0.1637 -0.1909 -0.2465 + 248PHE HZ 7216 2.835 6.066 5.713 -0.3797 -0.3854 0.6336 + 248PHE CD2 7217 2.834 6.408 5.726 -0.1548 0.9349 0.6264 + 248PHE HD2 7218 2.802 6.495 5.670 1.1841 2.4165 2.0514 + 248PHE CE2 7219 2.812 6.276 5.676 0.3509 0.1036 0.1433 + 248PHE HE2 7220 2.756 6.253 5.587 0.3758 -0.5190 0.2844 + 248PHE C 7221 3.096 6.747 5.810 -0.3608 -0.0732 0.0172 + 248PHE O 7222 3.101 6.783 5.696 -0.3809 0.5678 0.0939 + 249VAL N 7223 3.094 6.830 5.910 0.4620 -0.1847 0.3305 + 249VAL HN 7224 3.070 6.802 6.003 -0.2395 1.8620 0.8157 + 249VAL CA 7225 3.106 6.975 5.881 0.0480 0.1366 -0.1743 + 249VAL HA 7226 3.053 6.999 5.790 1.6423 -0.2604 -1.2456 + 249VAL CB 7227 3.045 7.058 5.994 -0.6054 0.6048 -0.2679 + 249VAL HB 7228 3.091 7.020 6.088 -1.3699 2.6682 0.9963 + 249VAL CG1 7229 3.062 7.210 5.993 0.6360 -0.2545 -0.8213 + 249VAL HG11 7230 3.170 7.233 5.983 0.4453 1.1764 -0.0478 + 249VAL HG12 7231 3.023 7.245 6.092 -0.1137 -2.4668 -0.2910 + 249VAL HG13 7232 3.009 7.269 5.916 3.5771 2.4725 -0.9716 + 249VAL CG2 7233 2.891 7.030 5.991 -0.2252 0.3201 0.2398 + 249VAL HG21 7234 2.862 6.927 6.021 -0.2036 0.0637 -0.5842 + 249VAL HG22 7235 2.854 7.041 5.887 -0.9063 -1.3950 0.2650 + 249VAL HG23 7236 2.842 7.097 6.064 2.3787 0.4592 2.0110 + 249VAL C 7237 3.251 7.014 5.846 -0.1357 -0.1250 0.7101 + 249VAL O 7238 3.266 7.112 5.772 -1.0739 -1.2988 0.2037 + 250GLY N 7239 3.355 6.943 5.882 -0.3259 -0.2517 -0.1566 + 250GLY HN 7240 3.329 6.869 5.944 -1.4624 1.1995 1.1745 + 250GLY CA 7241 3.494 6.970 5.850 -0.1335 0.3379 0.0137 + 250GLY HA1 7242 3.557 6.915 5.919 1.1936 0.9990 -0.6507 + 250GLY HA2 7243 3.516 7.075 5.841 0.8743 0.1580 0.2816 + 250GLY C 7244 3.524 6.921 5.712 0.6425 0.6584 0.6644 + 250GLY O 7245 3.607 6.979 5.651 -0.4088 -0.4425 0.0288 + 251ALA N 7246 3.466 6.810 5.659 -0.3471 0.7233 -0.2523 + 251ALA HN 7247 3.396 6.757 5.705 -0.2571 1.2388 0.5063 + 251ALA CA 7248 3.485 6.777 5.523 0.0767 -0.2695 -0.2816 + 251ALA HA 7249 3.591 6.774 5.503 -0.1949 -0.4127 -1.7836 + 251ALA CB 7250 3.429 6.632 5.514 0.7414 -0.5445 -0.4996 + 251ALA HB1 7251 3.320 6.623 5.532 0.4576 1.3596 -1.0641 + 251ALA HB2 7252 3.477 6.569 5.592 -0.0855 -0.7599 -0.1538 + 251ALA HB3 7253 3.459 6.582 5.420 1.5303 1.8736 -1.6149 + 251ALA C 7254 3.408 6.867 5.423 0.3629 0.3858 0.0380 + 251ALA O 7255 3.464 6.890 5.314 0.0495 0.6696 0.1107 + 252LEU N 7256 3.293 6.927 5.467 -0.0815 0.2064 -0.3755 + 252LEU HN 7257 3.271 6.896 5.559 4.5523 0.6347 1.1531 + 252LEU CA 7258 3.222 7.038 5.405 -0.8159 -1.0826 0.6380 + 252LEU HA 7259 3.206 7.019 5.300 -3.4507 2.1897 0.2434 + 252LEU CB 7260 3.088 7.063 5.472 -0.2098 0.2339 0.0648 + 252LEU HB1 7261 3.100 7.057 5.582 -2.1298 -1.8456 0.2303 + 252LEU HB2 7262 3.035 6.972 5.436 2.4136 -1.5176 0.3407 + 252LEU CG 7263 3.002 7.188 5.440 0.4484 -0.8160 -0.1679 + 252LEU HG 7264 3.066 7.278 5.447 -0.0831 -0.3837 -0.6955 + 252LEU CD1 7265 2.962 7.175 5.294 -0.3211 -0.2757 -0.7019 + 252LEU HD11 7266 2.891 7.089 5.294 1.1474 -1.5498 -0.2026 + 252LEU HD12 7267 3.045 7.154 5.223 0.0035 -0.2392 -0.3388 + 252LEU HD13 7268 2.914 7.272 5.272 0.1330 0.3947 1.0657 + 252LEU CD2 7269 2.879 7.205 5.523 -0.4477 0.1854 0.3047 + 252LEU HD21 7270 2.822 7.300 5.521 -0.1931 0.3274 -0.4238 + 252LEU HD22 7271 2.901 7.189 5.631 -0.8653 1.3899 0.5857 + 252LEU HD23 7272 2.808 7.127 5.487 0.9319 0.1810 -2.7184 + 252LEU C 7273 3.304 7.167 5.402 0.4949 0.2170 -0.5112 + 252LEU O 7274 3.306 7.228 5.295 0.1518 0.0146 0.0351 + 253ALA N 7275 3.372 7.205 5.510 0.4521 0.2640 0.4839 + 253ALA HN 7276 3.356 7.175 5.603 -0.3282 -0.1326 0.2317 + 253ALA CA 7277 3.456 7.317 5.508 0.6960 0.2478 -0.1985 + 253ALA HA 7278 3.408 7.405 5.467 1.1955 -0.1082 -1.6188 + 253ALA CB 7279 3.499 7.327 5.652 -0.6368 -0.2729 -0.9200 + 253ALA HB1 7280 3.409 7.341 5.714 1.8365 -0.3475 3.0585 + 253ALA HB2 7281 3.551 7.423 5.673 1.2514 -1.4541 0.1784 + 253ALA HB3 7282 3.561 7.243 5.690 -2.1024 -0.4194 1.3327 + 253ALA C 7283 3.578 7.308 5.420 -0.4441 -0.2502 -0.6722 + 253ALA O 7284 3.620 7.398 5.347 -0.2457 0.2307 0.9191 + 254ALA N 7285 3.636 7.191 5.425 0.1040 -0.6521 0.2006 + 254ALA HN 7286 3.606 7.120 5.489 -0.3220 0.8023 1.6823 + 254ALA CA 7287 3.755 7.160 5.343 -0.8640 -0.2637 0.1017 + 254ALA HA 7288 3.837 7.228 5.362 -0.9842 -0.0866 -0.0114 + 254ALA CB 7289 3.810 7.022 5.378 -0.9198 -0.6575 -0.5731 + 254ALA HB1 7290 3.898 6.980 5.325 -0.4519 -1.3023 0.6625 + 254ALA HB2 7291 3.732 6.947 5.352 -0.9907 -0.5196 -0.7639 + 254ALA HB3 7292 3.824 7.007 5.487 -1.7035 0.7229 -0.2610 + 254ALA C 7293 3.726 7.164 5.197 0.2066 0.1263 0.0778 + 254ALA O 7294 3.798 7.241 5.131 0.3285 0.7919 0.2582 + 255ALA N 7295 3.612 7.101 5.147 -0.5529 0.0064 0.1530 + 255ALA HN 7296 3.543 7.066 5.210 -0.9003 -0.7803 -0.6363 + 255ALA CA 7297 3.571 7.100 5.003 0.2613 -0.0979 0.4264 + 255ALA HA 7298 3.634 7.048 4.932 -1.9685 0.1391 -1.8691 + 255ALA CB 7299 3.436 7.017 5.008 0.6027 0.2738 0.0718 + 255ALA HB1 7300 3.374 7.056 5.091 -0.0991 0.9761 -0.7636 + 255ALA HB2 7301 3.470 6.912 5.023 -1.2868 -0.4612 -0.5545 + 255ALA HB3 7302 3.371 7.022 4.919 2.3786 1.1034 -1.2442 + 255ALA C 7303 3.548 7.240 4.952 0.1991 0.5437 -0.3981 + 255ALA O 7304 3.588 7.276 4.840 0.2626 0.7401 0.1228 + 256ALA N 7305 3.479 7.320 5.037 -0.5187 -0.4003 -0.7223 + 256ALA HN 7306 3.443 7.290 5.125 1.2935 0.4261 0.3475 + 256ALA CA 7307 3.444 7.457 4.998 0.3672 -0.2486 -0.0126 + 256ALA HA 7308 3.386 7.449 4.908 -0.1546 -1.2205 0.3929 + 256ALA CB 7309 3.348 7.522 5.099 -0.2169 0.4960 0.9989 + 256ALA HB1 7310 3.250 7.470 5.099 0.3167 -0.5317 1.3591 + 256ALA HB2 7311 3.331 7.628 5.068 -1.9288 -0.1447 -0.4498 + 256ALA HB3 7312 3.386 7.525 5.203 -1.2144 0.5495 1.3792 + 256ALA C 7313 3.561 7.548 4.982 -0.3671 -0.2904 -0.1681 + 256ALA O 7314 3.571 7.621 4.886 -0.4639 0.1142 0.1389 + 257TYR N 7315 3.658 7.532 5.077 -0.1649 0.6462 0.6066 + 257TYR HN 7316 3.633 7.479 5.158 -3.4482 1.2203 0.0936 + 257TYR CA 7317 3.787 7.585 5.064 0.9853 -0.3219 -0.1888 + 257TYR HA 7318 3.762 7.690 5.060 -0.7723 -0.6265 1.4962 + 257TYR CB 7319 3.868 7.558 5.190 -0.0785 -0.3103 0.6049 + 257TYR HB1 7320 3.871 7.449 5.210 3.2151 -0.3083 0.7626 + 257TYR HB2 7321 3.826 7.602 5.283 -0.5576 -1.8067 1.1303 + 257TYR CG 7322 4.013 7.600 5.173 0.5378 -0.4065 0.3327 + 257TYR CD1 7323 4.052 7.741 5.183 0.3762 0.2244 -0.0835 + 257TYR HD1 7324 3.972 7.811 5.201 -0.0678 -0.3682 0.2645 + 257TYR CE1 7325 4.185 7.766 5.164 0.4901 -0.7246 0.7499 + 257TYR HE1 7326 4.228 7.865 5.173 -1.3516 0.1208 0.6499 + 257TYR CZ 7327 4.282 7.668 5.151 0.0059 -0.4533 0.4638 + 257TYR OH 7328 4.424 7.702 5.140 -1.0067 0.2545 -0.5509 + 257TYR HH 7329 4.473 7.620 5.150 -0.5666 0.0767 -3.2253 + 257TYR CD2 7330 4.111 7.501 5.159 0.1796 -0.0142 -0.3481 + 257TYR HD2 7331 4.084 7.398 5.171 -0.1891 -0.0537 -1.3992 + 257TYR CE2 7332 4.244 7.535 5.158 -0.7767 -0.8136 0.3657 + 257TYR HE2 7333 4.315 7.454 5.151 1.4184 1.0382 0.0997 + 257TYR C 7334 3.869 7.546 4.939 0.3570 0.0663 -0.8027 + 257TYR O 7335 3.914 7.631 4.867 -0.2436 -0.5388 -0.2228 + 258HSD N 7336 3.879 7.413 4.911 -0.5198 0.3103 -0.1905 + 258HSD HN 7337 3.824 7.350 4.964 -1.2268 -0.0274 -1.2936 + 258HSD CA 7338 3.960 7.357 4.808 -0.1539 -0.0116 -0.2640 + 258HSD HA 7339 4.061 7.391 4.822 -0.0944 -0.6586 0.9834 + 258HSD CB 7340 3.950 7.199 4.820 0.6884 -0.7236 0.8238 + 258HSD HB1 7341 3.853 7.165 4.779 -0.6069 0.3221 2.8705 + 258HSD HB2 7342 3.967 7.171 4.926 1.2738 0.6562 1.1127 + 258HSD ND1 7343 4.055 7.104 4.612 0.1188 -0.1828 0.0062 + 258HSD HD1 7344 3.976 7.105 4.550 -0.1398 -1.9600 0.2429 + 258HSD CG 7345 4.061 7.149 4.738 -0.6839 0.7888 -0.3204 + 258HSD CE1 7346 4.178 7.061 4.571 0.3232 -0.6559 -0.9820 + 258HSD HE1 7347 4.202 7.030 4.470 1.0695 0.4977 -1.1772 + 258HSD NE2 7348 4.265 7.079 4.671 0.1578 0.1090 0.3542 + 258HSD CD2 7349 4.193 7.130 4.775 1.3508 0.1712 0.0026 + 258HSD HD2 7350 4.251 7.150 4.864 -0.5351 0.9757 1.0947 + 258HSD C 7351 3.909 7.398 4.664 0.1201 -0.0436 -1.2958 + 258HSD O 7352 3.987 7.428 4.575 0.6826 -0.6310 0.1578 + 259GLN N 7353 3.779 7.408 4.648 0.3101 -0.4693 -0.4472 + 259GLN HN 7354 3.716 7.389 4.723 1.9613 0.2918 1.2364 + 259GLN CA 7355 3.710 7.457 4.527 -0.2445 0.1785 -0.0978 + 259GLN HA 7356 3.767 7.428 4.440 -1.2906 3.2461 -1.9569 + 259GLN CB 7357 3.571 7.384 4.516 0.4097 -0.6333 0.1695 + 259GLN HB1 7358 3.514 7.421 4.604 -0.9974 0.7133 -1.2417 + 259GLN HB2 7359 3.590 7.275 4.530 2.5933 -0.3094 0.1496 + 259GLN CG 7360 3.490 7.426 4.392 -0.9161 0.2707 -0.2863 + 259GLN HG1 7361 3.496 7.533 4.365 4.0655 0.4568 0.7150 + 259GLN HG2 7362 3.383 7.405 4.414 -0.7954 -1.1369 -0.9266 + 259GLN CD 7363 3.539 7.345 4.269 0.2636 0.2902 0.2254 + 259GLN OE1 7364 3.643 7.364 4.217 -0.5654 -0.1209 0.1967 + 259GLN NE2 7365 3.452 7.253 4.226 -0.4138 -0.2961 -0.6635 + 259GLN HE21 7366 3.495 7.185 4.167 -0.6994 -0.7059 -0.4044 + 259GLN HE22 7367 3.369 7.235 4.278 -1.2074 1.7170 -1.1233 + 259GLN C 7368 3.692 7.604 4.517 -0.1466 -0.2109 0.6276 + 259GLN O 7369 3.754 7.671 4.434 1.0123 0.1158 0.4295 + 260TYR N 7370 3.623 7.675 4.612 -0.5560 0.1252 -0.6032 + 260TYR HN 7371 3.596 7.626 4.694 0.4463 0.2485 -0.1823 + 260TYR CA 7372 3.573 7.806 4.575 1.0053 -0.7834 0.2829 + 260TYR HA 7373 3.561 7.806 4.468 -1.5236 0.0315 0.5040 + 260TYR CB 7374 3.431 7.826 4.636 0.1862 0.1073 0.0224 + 260TYR HB1 7375 3.397 7.930 4.616 -0.6904 -0.3140 -0.7611 + 260TYR HB2 7376 3.439 7.793 4.742 -2.8322 -2.8347 -0.4854 + 260TYR CG 7377 3.338 7.730 4.576 0.0620 0.4156 -1.1574 + 260TYR CD1 7378 3.312 7.746 4.440 -0.1297 0.3997 -0.4548 + 260TYR HD1 7379 3.358 7.832 4.393 -1.4782 0.7520 -1.1570 + 260TYR CE1 7380 3.216 7.661 4.385 0.2881 0.1699 0.3275 + 260TYR HE1 7381 3.186 7.672 4.282 -0.2043 0.1804 0.4717 + 260TYR CZ 7382 3.172 7.553 4.459 -0.4990 -0.0939 0.6026 + 260TYR OH 7383 3.088 7.457 4.399 -0.3800 -0.2550 -0.6148 + 260TYR HH 7384 3.059 7.485 4.312 -0.4724 0.7764 -0.2649 + 260TYR CD2 7385 3.279 7.627 4.657 0.1350 0.7997 -0.0934 + 260TYR HD2 7386 3.317 7.612 4.757 0.4402 1.9496 -0.0221 + 260TYR CE2 7387 3.195 7.539 4.590 0.1709 0.5799 -0.0507 + 260TYR HE2 7388 3.157 7.451 4.640 1.2974 0.5935 0.8789 + 260TYR C 7389 3.660 7.921 4.618 -0.0927 -0.0584 -0.1667 + 260TYR O 7390 3.637 8.041 4.582 -0.1894 1.0620 -0.4056 + 261ILE N 7391 3.766 7.887 4.695 -0.5026 0.4414 -0.6961 + 261ILE HN 7392 3.783 7.792 4.722 -0.1572 0.8762 0.6976 + 261ILE CA 7393 3.856 7.980 4.762 -0.2053 -0.1874 0.3218 + 261ILE HA 7394 3.821 8.077 4.730 0.2845 -0.0201 0.2844 + 261ILE CB 7395 3.852 7.974 4.925 0.2224 0.0688 0.3242 + 261ILE HB 7396 3.875 7.870 4.955 2.7552 -0.8890 -4.0357 + 261ILE CG2 7397 3.957 8.066 4.993 -0.1468 0.0498 0.4104 + 261ILE HG21 7398 4.057 8.051 4.946 -0.4299 -0.3703 -0.0589 + 261ILE HG22 7399 3.964 8.042 5.101 -1.2503 0.1321 0.5072 + 261ILE HG23 7400 3.937 8.175 4.979 -0.6052 -0.2534 -1.6294 + 261ILE CG1 7401 3.713 8.010 4.980 0.6621 0.3714 0.1125 + 261ILE HG11 7402 3.718 7.995 5.089 0.4218 -2.0163 -0.1532 + 261ILE HG12 7403 3.643 7.938 4.932 -0.0902 0.8979 0.4068 + 261ILE CD 7404 3.670 8.150 4.931 -0.3902 -0.7487 -0.1327 + 261ILE HD1 7405 3.708 8.195 4.837 -1.4473 0.7498 0.1100 + 261ILE HD2 7406 3.712 8.226 5.001 0.0800 0.2619 -1.4753 + 261ILE HD3 7407 3.560 8.163 4.940 -0.4882 -1.5183 -0.1528 + 261ILE C 7408 3.996 7.970 4.700 0.3189 0.2128 -0.8015 + 261ILE O 7409 4.033 8.060 4.621 -0.3091 -0.2487 -0.1427 + 262LEU N 7410 4.071 7.858 4.724 0.3335 -0.0260 0.1890 + 262LEU HN 7411 4.028 7.790 4.783 1.3398 0.6141 1.7342 + 262LEU CA 7412 4.203 7.816 4.687 -0.1857 0.1538 0.3745 + 262LEU HA 7413 4.276 7.888 4.722 -1.5041 0.8893 1.7420 + 262LEU CB 7414 4.233 7.687 4.764 0.1106 0.4826 -0.7362 + 262LEU HB1 7415 4.152 7.611 4.773 0.7402 -0.0972 0.2331 + 262LEU HB2 7416 4.251 7.714 4.870 -1.4239 -0.9279 -0.0710 + 262LEU CG 7417 4.356 7.607 4.716 -0.2795 -0.4754 -0.4096 + 262LEU HG 7418 4.348 7.583 4.608 1.5052 2.1311 -1.2223 + 262LEU CD1 7419 4.479 7.695 4.723 0.3485 0.2427 -0.1337 + 262LEU HD11 7420 4.567 7.629 4.704 -0.4939 -1.5193 1.7566 + 262LEU HD12 7421 4.490 7.738 4.825 3.1154 -1.2949 0.3182 + 262LEU HD13 7422 4.470 7.778 4.650 -2.2530 -1.4631 -1.8889 + 262LEU CD2 7423 4.361 7.471 4.791 0.5487 -0.2794 0.1545 + 262LEU HD21 7424 4.439 7.407 4.744 1.1625 0.0209 0.7322 + 262LEU HD22 7425 4.261 7.423 4.792 -0.4217 1.6222 2.1210 + 262LEU HD23 7426 4.396 7.485 4.896 2.0781 -1.0572 -0.2151 + 262LEU C 7427 4.207 7.801 4.535 -0.0392 -0.0117 0.2657 + 262LEU O 7428 4.303 7.849 4.479 -0.0322 -0.1671 -0.3234 + 263ARG N 7429 4.098 7.747 4.475 -0.0499 0.4532 -0.5535 + 263ARG HN 7430 4.020 7.733 4.534 -0.0139 -0.4275 -0.6908 + 263ARG CA 7431 4.096 7.699 4.337 0.2822 0.4640 -0.2354 + 263ARG HA 7432 4.005 7.642 4.332 -0.7296 1.7118 2.4686 + 263ARG CB 7433 4.095 7.803 4.230 -0.6484 -0.2645 -0.6062 + 263ARG HB1 7434 4.120 7.766 4.129 -0.1828 1.0247 -0.9864 + 263ARG HB2 7435 4.165 7.883 4.263 -0.3391 -0.6296 -0.3666 + 263ARG CG 7436 3.960 7.878 4.212 -0.1132 -0.1948 -0.5837 + 263ARG HG1 7437 3.981 7.964 4.144 -0.3648 -0.2829 -0.7703 + 263ARG HG2 7438 3.939 7.931 4.308 -1.3036 0.5626 -1.2394 + 263ARG CD 7439 3.844 7.796 4.157 -0.1627 0.4749 -0.2536 + 263ARG HD1 7440 3.827 7.702 4.214 0.3575 -0.6827 -1.9558 + 263ARG HD2 7441 3.862 7.765 4.052 -3.1651 0.4561 -0.8454 + 263ARG NE 7442 3.719 7.878 4.159 -0.8650 -0.4775 0.1918 + 263ARG HE 7443 3.727 7.954 4.224 0.5452 1.0531 -1.6830 + 263ARG CZ 7444 3.605 7.818 4.136 0.3993 -1.1898 -0.7568 + 263ARG NH1 7445 3.592 7.708 4.062 1.1656 -0.1087 0.3494 + 263ARG HH11 7446 3.664 7.647 4.030 0.8591 -0.2782 -0.0255 + 263ARG HH12 7447 3.497 7.680 4.045 0.8023 0.4576 1.3826 + 263ARG NH2 7448 3.490 7.886 4.155 0.0904 -0.3192 0.1010 + 263ARG HH21 7449 3.492 7.968 4.212 -0.6316 -0.0569 -0.2426 + 263ARG HH22 7450 3.398 7.862 4.124 0.7276 0.4256 -2.6628 + 263ARG C 7451 4.200 7.589 4.304 0.0046 0.4583 0.1029 + 263ARG O 7452 4.303 7.612 4.245 0.1164 0.2332 -0.4503 + 264ALA N 7453 4.180 7.459 4.348 0.0547 0.3736 -0.5660 + 264ALA HN 7454 4.103 7.437 4.406 0.6850 -1.1504 -0.2628 + 264ALA CA 7455 4.270 7.346 4.325 0.1029 0.4240 0.2280 + 264ALA HA 7456 4.347 7.364 4.250 -0.3566 -2.7132 -1.1787 + 264ALA CB 7457 4.339 7.323 4.455 -0.2006 -0.3181 0.3882 + 264ALA HB1 7458 4.405 7.234 4.452 1.6139 0.9126 1.4264 + 264ALA HB2 7459 4.276 7.319 4.546 -0.0544 0.8761 0.5666 + 264ALA HB3 7460 4.417 7.397 4.484 -0.0703 -1.1317 2.2696 + 264ALA C 7461 4.191 7.223 4.276 -0.0335 0.2824 -0.4091 + 264ALA O 7462 4.070 7.220 4.280 -0.1654 -0.2443 0.0079 + 265GLY N 7463 4.264 7.123 4.214 -0.0061 -0.1191 0.0601 + 265GLY HN 7464 4.363 7.116 4.208 -0.1503 -1.2689 -1.7966 + 265GLY CA 7465 4.193 7.003 4.156 0.0401 -0.1124 -0.3779 + 265GLY HA1 7466 4.099 7.043 4.120 0.0908 1.7154 1.3350 + 265GLY HA2 7467 4.197 6.924 4.229 0.2099 1.0898 0.9461 + 265GLY C 7468 4.266 6.964 4.030 -0.5504 0.3410 0.2318 + 265GLY O 7469 4.244 6.849 3.986 0.4951 0.1683 0.0138 + 266ALA N 7470 4.346 7.052 3.974 0.0419 -0.6297 -0.2599 + 266ALA HN 7471 4.351 7.142 4.017 1.1109 -1.4937 1.5893 + 266ALA CA 7472 4.395 7.037 3.845 -0.9023 0.0707 -0.0288 + 266ALA HA 7473 4.362 6.942 3.805 -0.6580 -0.6947 1.5218 + 266ALA CB 7474 4.345 7.152 3.758 0.0473 0.0900 -0.2407 + 266ALA HB1 7475 4.348 7.132 3.649 0.7044 -0.1046 -0.1908 + 266ALA HB2 7476 4.410 7.240 3.779 1.0901 -0.6666 -0.2311 + 266ALA HB3 7477 4.243 7.190 3.782 0.6659 0.9935 1.0385 + 266ALA C 7478 4.548 7.035 3.845 -0.5435 0.9583 0.5896 + 266ALA O 7479 4.610 7.031 3.733 -0.0777 0.5855 0.3633 + 267ILE N 7480 4.623 7.028 3.952 -0.5154 0.9475 -0.0214 + 267ILE HN 7481 4.577 7.008 4.039 0.8790 0.7938 0.7147 + 267ILE CA 7482 4.769 7.052 3.960 -0.2000 0.2214 -0.4081 + 267ILE HA 7483 4.808 7.044 3.860 -2.0999 0.5805 -1.2200 + 267ILE CB 7484 4.811 7.177 4.033 -0.0463 0.4260 -0.2464 + 267ILE HB 7485 4.783 7.170 4.141 1.0716 -2.0842 -0.0512 + 267ILE CG2 7486 4.965 7.200 4.027 0.4270 0.2758 -0.2370 + 267ILE HG21 7487 4.992 7.206 3.919 0.1796 -0.0385 -0.3192 + 267ILE HG22 7488 5.014 7.115 4.078 -0.5107 0.9066 1.8099 + 267ILE HG23 7489 5.000 7.297 4.069 -1.4091 1.0656 -0.4351 + 267ILE CG1 7490 4.730 7.305 3.976 -0.1276 0.6847 0.0923 + 267ILE HG11 7491 4.763 7.395 4.031 -0.1073 1.7354 -1.5716 + 267ILE HG12 7492 4.621 7.287 3.989 -0.0121 -1.0793 -1.0403 + 267ILE CD 7493 4.764 7.330 3.829 0.5450 0.1301 0.1836 + 267ILE HD1 7494 4.738 7.246 3.761 0.2336 1.6670 -1.6967 + 267ILE HD2 7495 4.874 7.341 3.817 0.6777 -0.5218 0.7666 + 267ILE HD3 7496 4.724 7.422 3.782 -3.0238 -0.7660 1.1617 + 267ILE C 7497 4.813 6.929 4.039 -0.0903 -0.8439 0.2096 + 267ILE O 7498 4.755 6.921 4.146 0.4482 -0.2977 0.1546 + 268LYS N 7499 4.904 6.845 3.981 0.0363 0.0196 -0.1841 + 268LYS HN 7500 4.950 6.859 3.894 1.0606 -0.2560 0.2965 + 268LYS CA 7501 4.944 6.721 4.045 -0.0018 -0.2374 -0.4103 + 268LYS HA 7502 4.855 6.683 4.093 0.6946 -1.6858 -0.2107 + 268LYS CB 7503 4.992 6.611 3.942 0.3675 -0.1809 -0.6704 + 268LYS HB1 7504 5.070 6.663 3.882 0.6801 1.3244 0.9748 + 268LYS HB2 7505 4.907 6.575 3.881 1.1559 -1.1301 -1.2458 + 268LYS CG 7506 5.074 6.488 4.008 1.0754 0.1337 0.1658 + 268LYS HG1 7507 5.143 6.525 4.087 -0.0667 0.5923 0.9822 + 268LYS HG2 7508 5.142 6.448 3.930 0.1452 0.3432 -0.7885 + 268LYS CD 7509 4.991 6.369 4.044 -0.0323 -0.3499 0.1515 + 268LYS HD1 7510 4.939 6.341 3.950 1.7572 -1.3957 -0.5602 + 268LYS HD2 7511 4.921 6.412 4.119 0.5362 0.7112 0.0950 + 268LYS CE 7512 5.065 6.250 4.104 0.7205 0.0676 0.4871 + 268LYS HE1 7513 5.123 6.300 4.185 1.8331 0.0333 -0.2635 + 268LYS HE2 7514 5.125 6.196 4.027 -2.1987 -0.2763 -1.7137 + 268LYS NZ 7515 4.972 6.149 4.162 -0.1288 -0.0651 0.2482 + 268LYS HZ1 7516 5.020 6.064 4.198 -0.3842 -1.9539 -3.3861 + 268LYS HZ2 7517 4.902 6.103 4.100 -0.2101 -0.5099 0.6658 + 268LYS HZ3 7518 4.924 6.203 4.237 0.8027 1.7265 -0.3889 + 268LYS C 7519 5.032 6.736 4.165 0.0283 0.7155 0.5388 + 268LYS O 7520 5.135 6.803 4.157 0.6491 -0.7484 0.7146 + 269ALA N 7521 4.999 6.659 4.269 -0.2390 -0.3142 -0.1211 + 269ALA HN 7522 4.908 6.619 4.274 -1.0615 1.5491 1.0997 + 269ALA CA 7523 5.082 6.673 4.391 0.5756 -0.0541 -0.7132 + 269ALA HA 7524 5.133 6.768 4.397 -0.1311 0.2522 0.8291 + 269ALA CB 7525 4.985 6.670 4.520 0.0444 -0.5119 0.0780 + 269ALA HB1 7526 4.939 6.570 4.535 0.9824 -1.0547 -0.5336 + 269ALA HB2 7527 4.909 6.750 4.509 1.5799 0.8748 -0.9292 + 269ALA HB3 7528 5.044 6.687 4.613 2.8070 0.0593 -1.6711 + 269ALA C 7529 5.185 6.562 4.394 0.2537 -0.1422 -0.0352 + 269ALA O 7530 5.148 6.446 4.408 0.1441 -0.1170 -0.0333 + 270LEU N 7531 5.310 6.602 4.385 -0.3048 0.4349 -0.3018 + 270LEU HN 7532 5.339 6.697 4.375 2.9198 -0.0329 2.8231 + 270LEU CA 7533 5.414 6.507 4.356 -0.7417 0.1215 -0.2070 + 270LEU HA 7534 5.380 6.414 4.312 -0.7441 -0.6173 1.2675 + 270LEU CB 7535 5.505 6.575 4.252 0.6445 0.0890 0.6546 + 270LEU HB1 7536 5.595 6.512 4.237 -0.1571 -0.9705 0.1594 + 270LEU HB2 7537 5.537 6.671 4.298 -0.4538 -0.4713 2.6936 + 270LEU CG 7538 5.433 6.598 4.108 -0.3732 0.6033 -0.2789 + 270LEU HG 7539 5.333 6.630 4.145 0.3913 1.2073 1.3406 + 270LEU CD1 7540 5.504 6.706 4.020 0.4099 -0.2500 -0.4133 + 270LEU HD11 7541 5.496 6.807 4.066 0.2485 -0.9218 1.1055 + 270LEU HD12 7542 5.466 6.711 3.916 -1.0954 0.3782 0.1299 + 270LEU HD13 7543 5.611 6.681 4.007 -0.1408 -2.4871 -1.0540 + 270LEU CD2 7544 5.420 6.470 4.025 0.2683 0.2899 -0.2177 + 270LEU HD21 7545 5.361 6.388 4.072 2.9681 -1.3204 0.5826 + 270LEU HD22 7546 5.520 6.421 4.025 -0.3037 -0.9478 1.1506 + 270LEU HD23 7547 5.382 6.488 3.922 -1.1689 0.6511 0.3436 + 270LEU C 7548 5.491 6.462 4.490 0.2045 -0.3404 -0.1603 + 270LEU O 7549 5.498 6.530 4.590 0.2961 -0.3128 0.0504 + 271GLY N 7550 5.542 6.338 4.490 -0.0977 0.0706 -0.7546 + 271GLY HN 7551 5.516 6.277 4.416 0.6022 0.0569 -0.9899 + 271GLY CA 7552 5.616 6.281 4.601 -1.0470 0.0713 0.1211 + 271GLY HA1 7553 5.608 6.174 4.599 0.1495 -0.0171 -0.6048 + 271GLY HA2 7554 5.581 6.329 4.692 2.7256 -1.7770 2.8108 + 271GLY C 7555 5.765 6.315 4.590 0.2859 0.2496 -0.0060 + 271GLY O 7556 5.799 6.414 4.526 0.3069 0.0212 0.0285 + 272SER N 7557 5.860 6.240 4.659 0.1986 -0.0607 0.1075 + 272SER HN 7558 5.854 6.152 4.705 1.6683 0.5617 1.5937 + 272SER CA 7559 5.999 6.290 4.661 -0.5493 0.9303 -0.4707 + 272SER HA 7560 6.001 6.395 4.636 0.3161 1.2380 0.7769 + 272SER CB 7561 6.055 6.293 4.809 -0.1016 0.1838 -0.5860 + 272SER HB1 7562 6.155 6.341 4.812 -0.7878 1.6423 -0.6289 + 272SER HB2 7563 6.062 6.191 4.852 2.1915 1.1883 1.6801 + 272SER OG 7564 5.975 6.372 4.897 -0.1745 0.5535 0.4585 + 272SER HG1 7565 5.890 6.328 4.900 0.6342 -1.1985 -1.0229 + 272SER C 7566 6.086 6.205 4.575 0.8661 0.5153 0.4254 + 272SER OT1 7567 6.183 6.257 4.520 -0.1715 -0.2602 -0.1703 + 272SER OT2 7568 6.055 6.085 4.557 -0.1664 -0.1079 0.0575 + 22ALA N 7569 5.199 2.253 4.118 -0.4116 -0.5213 0.3727 + 22ALA HT1 7570 5.217 2.266 4.220 -1.7086 0.8165 0.4645 + 22ALA HT2 7571 5.215 2.157 4.083 1.5111 -0.3354 0.6015 + 22ALA HT3 7572 5.101 2.279 4.097 -1.1519 -3.4317 -0.1240 + 22ALA CA 7573 5.311 2.328 4.057 0.3578 0.2480 -0.4551 + 22ALA HA 7574 5.259 2.374 3.975 0.0718 -1.0215 -0.9890 + 22ALA CB 7575 5.363 2.436 4.158 -0.5951 -0.1453 0.6996 + 22ALA HB1 7576 5.390 2.391 4.256 0.6906 0.7386 0.7820 + 22ALA HB2 7577 5.279 2.506 4.174 0.1843 0.9518 0.1579 + 22ALA HB3 7578 5.449 2.494 4.118 0.3355 -0.1050 2.6543 + 22ALA C 7579 5.419 2.227 4.012 0.1382 0.1546 0.5224 + 22ALA O 7580 5.433 2.124 4.085 -0.1789 -0.4246 -0.0007 + 23PRO N 7581 5.498 2.240 3.902 0.1818 -0.1290 0.1363 + 23PRO CD 7582 5.484 2.346 3.800 0.5678 0.1412 0.1922 + 23PRO HD1 7583 5.497 2.449 3.841 -0.1709 1.1124 -1.8900 + 23PRO HD2 7584 5.385 2.342 3.750 0.1330 0.0530 1.0348 + 23PRO CA 7585 5.629 2.191 3.885 -0.3939 0.9337 -0.2180 + 23PRO HA 7586 5.611 2.084 3.878 1.9997 0.4813 -0.4006 + 23PRO CB 7587 5.697 2.264 3.768 -0.1466 -0.3109 0.1550 + 23PRO HB1 7588 5.764 2.200 3.707 0.4934 -0.7828 1.3193 + 23PRO HB2 7589 5.754 2.357 3.789 -1.6886 0.7101 -0.0371 + 23PRO CG 7590 5.579 2.316 3.688 0.1834 0.0717 0.8741 + 23PRO HG1 7591 5.603 2.407 3.629 0.7257 -0.1338 0.7684 + 23PRO HG2 7592 5.537 2.234 3.626 1.0256 0.1301 0.2118 + 23PRO C 7593 5.721 2.204 4.008 0.2042 -0.2096 0.6372 + 23PRO O 7594 5.718 2.305 4.074 -0.1669 -0.2310 0.7936 + 24LEU N 7595 5.809 2.108 4.029 -0.6609 -0.1009 -0.3723 + 24LEU HN 7596 5.819 2.030 3.967 -0.3595 0.1707 -0.6692 + 24LEU CA 7597 5.911 2.107 4.127 -0.0413 -0.2641 0.4730 + 24LEU HA 7598 5.877 2.120 4.229 -1.9952 -1.4853 0.0303 + 24LEU CB 7599 5.988 1.967 4.125 -0.1992 -0.5794 0.1725 + 24LEU HB1 7600 6.067 1.977 4.204 -2.0498 2.7025 1.8532 + 24LEU HB2 7601 6.032 1.957 4.024 0.1685 0.6479 0.1851 + 24LEU CG 7602 5.896 1.853 4.162 -0.3633 -0.2046 -0.6576 + 24LEU HG 7603 5.835 1.840 4.070 0.9474 -2.4324 -1.2889 + 24LEU CD1 7604 5.965 1.719 4.196 0.2990 0.1515 0.5349 + 24LEU HD11 7605 6.015 1.728 4.295 0.7430 0.1288 0.3170 + 24LEU HD12 7606 6.026 1.699 4.105 -0.7802 2.0787 -0.6911 + 24LEU HD13 7607 5.880 1.648 4.204 0.0615 0.2706 -0.6640 + 24LEU CD2 7608 5.789 1.890 4.273 0.0838 0.6727 -0.2379 + 24LEU HD21 7609 5.731 1.798 4.300 0.1044 1.0353 1.0993 + 24LEU HD22 7610 5.716 1.971 4.252 -0.9281 -0.3093 -0.6299 + 24LEU HD23 7611 5.847 1.918 4.363 3.8147 -1.4930 -1.7433 + 24LEU C 7612 6.006 2.224 4.115 0.3882 -0.3914 0.2900 + 24LEU O 7613 6.034 2.288 4.215 0.3777 0.2718 0.5829 + 25PHE N 7614 6.057 2.244 3.991 0.3790 -0.5216 -0.3374 + 25PHE HN 7615 6.036 2.200 3.904 1.5997 0.4151 -1.1443 + 25PHE CA 7616 6.161 2.343 3.973 0.1555 -0.8890 0.2624 + 25PHE HA 7617 6.144 2.426 4.039 0.8762 -0.3234 -0.2482 + 25PHE CB 7618 6.302 2.275 3.982 -0.4213 -0.4409 -0.3062 + 25PHE HB1 7619 6.313 2.231 4.084 -0.3164 -1.1481 -0.6177 + 25PHE HB2 7620 6.381 2.351 3.968 -0.6020 0.0850 1.2966 + 25PHE CG 7621 6.329 2.166 3.879 -0.0516 0.1540 -0.1723 + 25PHE CD1 7622 6.401 2.187 3.756 0.9582 -0.5145 -0.2410 + 25PHE HD1 7623 6.425 2.286 3.720 -0.0511 -0.8388 -1.9162 + 25PHE CE1 7624 6.424 2.083 3.671 0.1327 0.7424 0.3714 + 25PHE HE1 7625 6.478 2.100 3.579 1.5764 -0.2778 0.9850 + 25PHE CZ 7626 6.384 1.956 3.706 -0.3237 -0.3550 0.8127 + 25PHE HZ 7627 6.402 1.875 3.636 1.5766 -0.2837 1.1648 + 25PHE CD2 7628 6.291 2.040 3.919 -0.8731 -0.7442 -0.1443 + 25PHE HD2 7629 6.260 2.025 4.021 -0.8987 2.0065 0.3277 + 25PHE CE2 7630 6.325 1.930 3.834 0.2721 -0.6837 -0.0457 + 25PHE HE2 7631 6.290 1.832 3.864 -3.6943 0.7232 0.5742 + 25PHE C 7632 6.126 2.387 3.838 1.0655 -0.8666 -1.1084 + 25PHE O 7633 6.060 2.317 3.759 0.2197 -0.3555 -0.2214 + 26ASP N 7634 6.172 2.506 3.808 0.5058 -0.3563 -0.2395 + 26ASP HN 7635 6.240 2.554 3.863 0.0858 0.2701 -0.2611 + 26ASP CA 7636 6.136 2.569 3.686 0.0505 0.1840 0.2112 + 26ASP HA 7637 6.102 2.496 3.614 -2.3747 2.0952 -0.7108 + 26ASP CB 7638 6.023 2.674 3.716 -0.3829 -0.0779 -0.0931 + 26ASP HB1 7639 6.056 2.735 3.802 -1.8748 1.7893 -0.7780 + 26ASP HB2 7640 5.943 2.611 3.759 -0.5819 -1.1227 -1.8567 + 26ASP CG 7641 5.968 2.752 3.598 0.2005 -0.5112 -0.7181 + 26ASP OD1 7642 5.911 2.870 3.619 0.3551 0.0100 0.0764 + 26ASP OD2 7643 5.989 2.713 3.485 0.5749 0.5404 -0.0738 + 26ASP C 7644 6.263 2.630 3.629 0.1289 -1.5556 -0.0189 + 26ASP O 7645 6.370 2.589 3.674 0.0336 0.6467 -0.2082 + 27VAL N 7646 6.260 2.726 3.529 -0.5433 0.4777 0.2833 + 27VAL HN 7647 6.174 2.754 3.487 -0.8879 -1.0767 -0.0975 + 27VAL CA 7648 6.376 2.793 3.465 0.6420 0.2145 -0.2869 + 27VAL HA 7649 6.443 2.714 3.435 0.7399 -0.5194 1.6693 + 27VAL CB 7650 6.336 2.858 3.338 -0.1537 0.4408 -0.0846 + 27VAL HB 7651 6.425 2.906 3.292 0.8174 -0.4053 0.8584 + 27VAL CG1 7652 6.315 2.744 3.232 -0.1804 -0.6947 -0.4728 + 27VAL HG11 7653 6.309 2.791 3.131 2.6008 -0.0911 -0.4318 + 27VAL HG12 7654 6.227 2.684 3.266 -0.4461 0.2488 0.5735 + 27VAL HG13 7655 6.402 2.676 3.239 -0.1538 -0.6298 -0.1991 + 27VAL CG2 7656 6.222 2.971 3.344 0.6004 0.7002 0.1911 + 27VAL HG21 7657 6.267 3.051 3.407 -0.4586 0.7635 0.9048 + 27VAL HG22 7658 6.132 2.927 3.392 0.0275 -1.4786 -2.6338 + 27VAL HG23 7659 6.197 3.005 3.242 -1.9434 1.3858 0.9696 + 27VAL C 7660 6.464 2.875 3.549 0.3585 -0.0423 0.3472 + 27VAL O 7661 6.579 2.892 3.509 -0.9956 0.0086 0.0943 + 28GLY N 7662 6.427 2.920 3.675 0.5670 -0.6064 0.2002 + 28GLY HN 7663 6.334 2.907 3.710 0.9869 0.3777 1.7949 + 28GLY CA 7664 6.523 2.989 3.756 0.3594 -0.2407 -0.7632 + 28GLY HA1 7665 6.467 3.046 3.829 -0.5439 -2.0634 0.0325 + 28GLY HA2 7666 6.587 3.050 3.694 2.9598 -2.1896 -0.1459 + 28GLY C 7667 6.609 2.904 3.841 0.0159 -0.4897 -0.1167 + 28GLY O 7668 6.709 2.951 3.890 0.4949 -0.4539 0.6143 + 29GLU N 7669 6.564 2.776 3.853 0.2123 0.5023 -0.2897 + 29GLU HN 7670 6.486 2.742 3.801 -0.1617 1.3418 -0.2921 + 29GLU CA 7671 6.627 2.681 3.936 0.2950 0.0246 0.0127 + 29GLU HA 7672 6.680 2.729 4.018 0.8784 2.0295 -1.4571 + 29GLU CB 7673 6.520 2.583 3.987 0.2206 -1.1168 0.3654 + 29GLU HB1 7674 6.571 2.495 4.032 0.3991 -1.7500 -1.0351 + 29GLU HB2 7675 6.461 2.537 3.905 2.2210 -3.6718 0.2183 + 29GLU CG 7676 6.436 2.641 4.104 0.3395 -0.2953 -0.2518 + 29GLU HG1 7677 6.504 2.678 4.184 1.3129 1.5870 -1.8575 + 29GLU HG2 7678 6.368 2.559 4.136 -1.1316 -0.5084 -3.5276 + 29GLU CD 7679 6.341 2.749 4.056 -0.0422 -0.1746 -0.5815 + 29GLU OE1 7680 6.240 2.708 3.998 0.7970 -0.0812 -0.1296 + 29GLU OE2 7681 6.365 2.869 4.086 0.1058 -0.4962 0.3241 + 29GLU C 7682 6.742 2.603 3.862 -0.0129 0.1780 -0.3902 + 29GLU O 7683 6.815 2.522 3.923 -0.3438 0.3801 0.2031 + 30LEU N 7684 6.760 2.636 3.735 0.3216 0.3095 0.5888 + 30LEU HN 7685 6.691 2.699 3.699 -0.9333 -2.0677 -1.4915 + 30LEU CA 7686 6.860 2.584 3.645 0.3221 -0.1315 -0.1347 + 30LEU HA 7687 6.902 2.491 3.681 -0.5868 0.2671 2.1632 + 30LEU CB 7688 6.800 2.565 3.501 0.1385 0.1763 1.2612 + 30LEU HB1 7689 6.875 2.533 3.425 0.1454 0.3632 1.1894 + 30LEU HB2 7690 6.774 2.667 3.465 1.9819 0.8238 1.6775 + 30LEU CG 7691 6.681 2.471 3.489 -0.1335 0.1502 -0.0481 + 30LEU HG 7692 6.611 2.509 3.567 -0.1317 -2.0525 1.1142 + 30LEU CD1 7693 6.619 2.473 3.350 0.6794 0.4763 -0.2486 + 30LEU HD11 7694 6.687 2.432 3.272 -1.1294 -1.2426 -0.9939 + 30LEU HD12 7695 6.596 2.577 3.319 0.2494 -0.1441 -2.1599 + 30LEU HD13 7696 6.520 2.423 3.347 0.5631 0.6704 -3.7765 + 30LEU CD2 7697 6.718 2.328 3.543 0.2983 0.0948 -0.3009 + 30LEU HD21 7698 6.813 2.301 3.493 -0.2056 -0.6394 -0.8795 + 30LEU HD22 7699 6.641 2.252 3.519 -0.8780 0.9431 0.6566 + 30LEU HD23 7700 6.736 2.332 3.652 0.0287 1.8569 -0.2846 + 30LEU C 7701 6.978 2.677 3.633 0.8527 0.1445 -0.1126 + 30LEU O 7702 7.094 2.643 3.610 -0.0625 -0.1599 0.0739 + 31LYS N 7703 6.946 2.801 3.665 0.0556 0.8100 0.2913 + 31LYS HN 7704 6.856 2.833 3.695 0.2320 1.2835 0.3204 + 31LYS CA 7705 7.044 2.913 3.668 0.5242 -0.0335 -0.8990 + 31LYS HA 7706 7.124 2.893 3.600 1.4337 -1.3014 0.4848 + 31LYS CB 7707 6.973 3.050 3.642 0.3515 0.1588 0.3051 + 31LYS HB1 7708 7.047 3.133 3.645 0.1424 0.3298 1.1789 + 31LYS HB2 7709 6.895 3.067 3.720 0.1115 -0.0828 0.1206 + 31LYS CG 7710 6.897 3.047 3.508 -0.0866 0.0496 0.7114 + 31LYS HG1 7711 6.836 3.137 3.486 -0.6107 -0.4479 0.0917 + 31LYS HG2 7712 6.815 2.972 3.522 -2.0921 1.8856 -0.6651 + 31LYS CD 7713 6.983 3.012 3.384 -0.3887 -0.1929 -0.1141 + 31LYS HD1 7714 7.040 2.918 3.397 -1.7114 -0.8583 1.1705 + 31LYS HD2 7715 7.059 3.092 3.375 -1.7501 1.1947 0.2711 + 31LYS CE 7716 6.904 2.986 3.255 0.2273 -0.2895 0.3559 + 31LYS HE1 7717 6.839 2.899 3.279 2.1151 -2.0858 -0.7400 + 31LYS HE2 7718 6.964 2.958 3.166 2.1160 0.8729 1.2015 + 31LYS NZ 7719 6.812 3.102 3.227 0.0954 0.1677 -0.1585 + 31LYS HZ1 7720 6.863 3.191 3.208 -1.0123 0.7417 -0.5364 + 31LYS HZ2 7721 6.748 3.118 3.307 -0.2162 -0.2876 -0.3147 + 31LYS HZ3 7722 6.746 3.091 3.148 -2.3786 2.8940 1.3292 + 31LYS C 7723 7.108 2.916 3.808 -0.3802 -0.4521 -0.0795 + 31LYS O 7724 7.091 3.018 3.882 0.2585 0.3405 0.1280 + 32LEU N 7725 7.186 2.809 3.831 0.2774 0.1561 -0.3833 + 32LEU HN 7726 7.188 2.732 3.768 -0.3655 -1.6091 1.6309 + 32LEU CA 7727 7.248 2.775 3.960 0.6186 0.0235 0.1635 + 32LEU HA 7728 7.171 2.748 4.031 1.7909 0.4423 1.6432 + 32LEU CB 7729 7.326 2.638 3.947 0.4602 -0.6634 -0.1402 + 32LEU HB1 7730 7.369 2.616 4.047 -0.7772 -0.2556 0.4944 + 32LEU HB2 7731 7.413 2.669 3.885 1.3739 0.9596 1.8115 + 32LEU CG 7732 7.254 2.515 3.877 -0.2966 -0.2931 0.5379 + 32LEU HG 7733 7.225 2.542 3.773 0.4381 1.2064 0.6917 + 32LEU CD1 7734 7.356 2.393 3.877 0.3484 0.7261 -0.2667 + 32LEU HD11 7735 7.298 2.305 3.844 -2.7630 1.1216 3.4454 + 32LEU HD12 7736 7.385 2.367 3.981 -3.2212 -2.6232 0.1281 + 32LEU HD13 7737 7.445 2.411 3.812 -0.6109 -1.8434 -2.4953 + 32LEU CD2 7738 7.130 2.482 3.955 0.5782 -0.2550 0.7740 + 32LEU HD21 7739 7.141 2.472 4.066 -0.1533 0.2020 0.8965 + 32LEU HD22 7740 7.087 2.388 3.915 0.8390 0.1888 -0.6019 + 32LEU HD23 7741 7.058 2.567 3.952 2.1518 1.4030 4.1726 + 32LEU C 7742 7.333 2.878 4.029 0.2954 -0.0493 0.3322 + 32LEU O 7743 7.312 2.901 4.147 -0.2760 0.0856 -0.0226 + 33TRP N 7744 7.418 2.946 3.955 -0.9474 -0.2293 0.3129 + 33TRP HN 7745 7.432 2.909 3.863 3.2595 3.2023 -0.7283 + 33TRP CA 7746 7.512 3.052 3.991 -0.0356 -0.1563 -0.0669 + 33TRP HA 7747 7.595 3.007 4.044 0.1233 1.4849 1.1509 + 33TRP CB 7748 7.582 3.104 3.855 -0.2190 0.6031 0.3727 + 33TRP HB1 7749 7.506 3.137 3.781 -2.9339 0.2510 2.8220 + 33TRP HB2 7750 7.631 3.011 3.818 2.5165 1.7709 0.8381 + 33TRP CG 7751 7.700 3.198 3.861 0.2286 -0.2574 0.6882 + 33TRP CD1 7752 7.829 3.150 3.843 0.0634 0.0523 0.1167 + 33TRP HD1 7753 7.853 3.045 3.836 2.6974 0.4576 1.7725 + 33TRP NE1 7754 7.907 3.257 3.837 -0.5502 -0.1199 0.0394 + 33TRP HE1 7755 8.004 3.266 3.826 -0.2339 -3.8181 -1.9527 + 33TRP CE2 7756 7.842 3.371 3.846 -0.5393 0.6761 0.7633 + 33TRP CD2 7757 7.708 3.341 3.861 -0.0260 0.2563 -0.1396 + 33TRP CE3 7758 7.607 3.445 3.881 -0.5379 1.0696 0.0258 + 33TRP HE3 7759 7.503 3.424 3.902 0.0232 -0.6069 1.3636 + 33TRP CZ3 7760 7.657 3.576 3.867 0.5358 -0.9280 0.0315 + 33TRP HZ3 7761 7.589 3.659 3.877 -0.1841 -1.6090 0.9487 + 33TRP CZ2 7762 7.876 3.503 3.825 -0.6724 0.2682 0.0242 + 33TRP HZ2 7763 7.980 3.530 3.817 0.1924 -2.4731 0.9001 + 33TRP CH2 7764 7.790 3.606 3.851 0.4189 -0.8270 -0.0615 + 33TRP HH2 7765 7.823 3.708 3.842 -2.7522 0.2246 -1.2964 + 33TRP C 7766 7.430 3.167 4.063 -0.6510 -0.1776 0.1650 + 33TRP O 7767 7.454 3.196 4.179 0.2217 0.3826 -0.1146 + 34SER N 7768 7.322 3.229 4.005 -0.3102 0.3966 0.2792 + 34SER HN 7769 7.295 3.208 3.911 -0.5425 -1.0137 0.6335 + 34SER CA 7770 7.231 3.316 4.073 -0.4302 0.0846 -0.2262 + 34SER HA 7771 7.290 3.393 4.120 0.5536 -0.2993 -0.8010 + 34SER CB 7772 7.136 3.387 3.981 0.3591 -0.0040 0.5272 + 34SER HB1 7773 7.042 3.416 4.033 -0.0788 -3.3957 1.8752 + 34SER HB2 7774 7.098 3.317 3.904 0.2833 1.1889 -0.5450 + 34SER OG 7775 7.188 3.509 3.916 -0.4444 0.7656 0.2083 + 34SER HG1 7776 7.241 3.472 3.845 0.2603 0.0385 1.0738 + 34SER C 7777 7.150 3.245 4.184 0.3946 -0.4964 0.5675 + 34SER O 7778 7.125 3.300 4.289 0.3579 0.2794 0.0056 + 35PHE N 7779 7.098 3.127 4.159 0.0922 0.0890 0.3582 + 35PHE HN 7780 7.121 3.077 4.076 -1.0229 -0.8874 0.6022 + 35PHE CA 7781 7.010 3.061 4.243 -0.0027 -0.1636 -0.2013 + 35PHE HA 7782 6.932 3.131 4.268 -0.7012 -1.5125 1.5562 + 35PHE CB 7783 6.939 2.941 4.173 -1.5001 -0.4198 0.2168 + 35PHE HB1 7784 7.021 2.875 4.140 -0.3525 0.9792 0.1638 + 35PHE HB2 7785 6.882 2.967 4.081 0.8063 0.0569 -1.1700 + 35PHE CG 7786 6.849 2.859 4.264 -1.1323 0.8100 0.2825 + 35PHE CD1 7787 6.760 2.914 4.357 -0.0516 -0.5266 0.0863 + 35PHE HD1 7788 6.747 3.021 4.361 -2.5457 -0.7710 -0.1552 + 35PHE CE1 7789 6.684 2.836 4.445 -1.0485 -1.1050 0.8039 + 35PHE HE1 7790 6.639 2.882 4.532 -2.2830 -2.2920 0.8299 + 35PHE CZ 7791 6.692 2.695 4.439 -0.0491 -0.0249 -0.4453 + 35PHE HZ 7792 6.658 2.644 4.528 1.7803 -2.3985 -0.9789 + 35PHE CD2 7793 6.843 2.715 4.245 0.1282 0.5393 -0.3487 + 35PHE HD2 7794 6.903 2.668 4.169 -1.6421 1.5122 -2.4496 + 35PHE CE2 7795 6.773 2.635 4.341 -0.9260 -0.0721 -0.3848 + 35PHE HE2 7796 6.775 2.527 4.336 -1.1022 -0.3642 3.2270 + 35PHE C 7797 7.065 3.028 4.385 -0.0581 -0.0466 -0.7671 + 35PHE O 7798 7.001 3.059 4.487 0.2902 -0.2134 1.0131 + 36PHE N 7799 7.190 2.979 4.394 0.1347 0.0002 -0.2201 + 36PHE HN 7800 7.245 2.955 4.314 0.4189 1.7128 -0.5890 + 36PHE CA 7801 7.272 2.967 4.514 -0.1117 -0.3027 0.7636 + 36PHE HA 7802 7.223 2.899 4.582 -0.3311 -1.2455 -0.2866 + 36PHE CB 7803 7.399 2.893 4.474 -0.0155 0.0462 0.1851 + 36PHE HB1 7804 7.472 2.958 4.420 -1.4128 1.1986 -0.3755 + 36PHE HB2 7805 7.374 2.802 4.415 -1.0347 -0.0461 0.7399 + 36PHE CG 7806 7.486 2.838 4.592 0.2599 0.3448 0.8844 + 36PHE CD1 7807 7.423 2.773 4.702 -0.3263 0.0195 -0.2065 + 36PHE HD1 7808 7.316 2.772 4.715 -0.3773 -1.2262 -0.5581 + 36PHE CE1 7809 7.497 2.712 4.800 -0.3503 0.0576 -0.1288 + 36PHE HE1 7810 7.446 2.653 4.875 -0.0655 -2.0881 -1.5360 + 36PHE CZ 7811 7.639 2.717 4.795 -0.8559 -0.1535 0.1077 + 36PHE HZ 7812 7.696 2.665 4.871 -0.0472 1.5611 0.7296 + 36PHE CD2 7813 7.630 2.836 4.581 -0.2709 -1.0699 -1.2096 + 36PHE HD2 7814 7.680 2.874 4.493 0.9252 -1.3412 -0.6679 + 36PHE CE2 7815 7.701 2.781 4.689 -0.0987 -0.0091 -0.5289 + 36PHE HE2 7816 7.807 2.768 4.674 -0.3023 -1.4960 -0.8527 + 36PHE C 7817 7.305 3.100 4.591 0.0795 0.2691 -0.1821 + 36PHE O 7818 7.286 3.112 4.714 -0.8182 0.0616 0.2050 + 37ARG N 7819 7.349 3.206 4.513 0.2540 -0.2526 0.3097 + 37ARG HN 7820 7.354 3.197 4.414 -1.7635 3.7338 -0.3752 + 37ARG CA 7821 7.368 3.338 4.575 0.3541 -0.1418 0.6380 + 37ARG HA 7822 7.449 3.326 4.645 0.1715 -2.7554 0.4862 + 37ARG CB 7823 7.415 3.439 4.467 -0.6071 -0.0588 0.4091 + 37ARG HB1 7824 7.398 3.546 4.493 0.9014 0.4140 -0.4559 + 37ARG HB2 7825 7.370 3.419 4.367 0.1746 -3.0512 0.5720 + 37ARG CG 7826 7.563 3.418 4.448 -0.3303 0.1077 0.0909 + 37ARG HG1 7827 7.578 3.309 4.437 1.2579 0.1714 1.2790 + 37ARG HG2 7828 7.607 3.446 4.547 -1.0548 -3.6472 1.6537 + 37ARG CD 7829 7.629 3.475 4.321 0.0094 0.0842 0.8103 + 37ARG HD1 7830 7.607 3.583 4.308 -2.1190 -0.5085 -1.4015 + 37ARG HD2 7831 7.593 3.424 4.229 1.5190 -2.7800 1.6874 + 37ARG NE 7832 7.775 3.460 4.355 -0.1078 -0.6495 0.6748 + 37ARG HE 7833 7.802 3.517 4.433 0.0953 -1.4232 1.1763 + 37ARG CZ 7834 7.872 3.394 4.292 0.5781 0.4911 0.2515 + 37ARG NH1 7835 7.990 3.422 4.321 -0.3036 0.6329 -0.3142 + 37ARG HH11 7836 8.018 3.496 4.383 -0.3868 1.1883 -0.9310 + 37ARG HH12 7837 8.055 3.382 4.256 -0.4132 -1.2758 0.6922 + 37ARG NH2 7838 7.861 3.311 4.192 0.8742 0.5326 0.1497 + 37ARG HH21 7839 7.791 3.241 4.198 2.0668 -0.6663 0.4534 + 37ARG HH22 7840 7.947 3.273 4.159 1.3349 2.0663 -0.4983 + 37ARG C 7841 7.242 3.392 4.642 -0.4924 1.5374 -0.9798 + 37ARG O 7842 7.250 3.461 4.745 -0.2904 0.2111 -0.4231 + 38ALA N 7843 7.120 3.365 4.579 0.7320 0.1415 -0.0120 + 38ALA HN 7844 7.118 3.328 4.487 0.6143 -0.9266 0.4081 + 38ALA CA 7845 6.990 3.407 4.637 -0.0973 0.4039 1.1207 + 38ALA HA 7846 6.994 3.513 4.656 0.4157 0.8188 -1.0841 + 38ALA CB 7847 6.885 3.378 4.528 -0.1515 0.5174 0.3188 + 38ALA HB1 7848 6.886 3.275 4.488 2.3796 1.0331 -1.2390 + 38ALA HB2 7849 6.905 3.441 4.439 0.6090 0.9576 0.7900 + 38ALA HB3 7850 6.788 3.381 4.581 0.6288 0.1779 1.8363 + 38ALA C 7851 6.956 3.342 4.774 0.2725 -0.1628 0.2606 + 38ALA O 7852 6.907 3.404 4.867 -0.0124 -0.1212 -0.0130 + 39LEU N 7853 6.984 3.208 4.785 -0.5753 0.0003 -0.0992 + 39LEU HN 7854 7.008 3.150 4.708 0.0950 -2.0840 1.5781 + 39LEU CA 7855 6.985 3.134 4.909 0.2157 0.2363 0.0148 + 39LEU HA 7856 6.889 3.147 4.958 1.0557 -2.4301 2.7095 + 39LEU CB 7857 7.002 2.986 4.880 0.1085 0.5216 -0.5433 + 39LEU HB1 7858 7.025 2.923 4.968 0.4476 0.7390 -0.4775 + 39LEU HB2 7859 7.099 2.970 4.829 0.9313 -0.1683 1.1480 + 39LEU CG 7860 6.899 2.914 4.785 0.2149 0.3602 -0.1056 + 39LEU HG 7861 6.872 2.990 4.708 -0.9784 0.2448 0.1846 + 39LEU CD1 7862 6.956 2.787 4.720 -0.2962 -0.1487 0.6953 + 39LEU HD11 7863 7.003 2.721 4.796 1.9189 -0.5988 -0.9541 + 39LEU HD12 7864 7.020 2.832 4.641 -1.1891 0.0990 0.0968 + 39LEU HD13 7865 6.881 2.721 4.671 -0.6120 0.3435 0.5085 + 39LEU CD2 7866 6.777 2.869 4.865 -0.5701 -0.2447 -0.1198 + 39LEU HD21 7867 6.729 2.957 4.911 1.7846 1.0677 -0.0290 + 39LEU HD22 7868 6.798 2.793 4.943 -1.5016 -0.1806 0.2068 + 39LEU HD23 7869 6.694 2.846 4.795 0.7639 -0.4358 -1.6907 + 39LEU C 7870 7.087 3.185 5.010 -0.3967 0.0279 0.5221 + 39LEU O 7871 7.053 3.195 5.128 -0.2030 -0.1576 -0.4131 + 40ILE N 7872 7.206 3.226 4.960 0.7523 -0.0163 0.1351 + 40ILE HN 7873 7.219 3.205 4.864 -1.8506 1.0075 -0.5365 + 40ILE CA 7874 7.298 3.305 5.046 -0.1895 0.2890 -0.4399 + 40ILE HA 7875 7.322 3.256 5.139 3.1410 -0.2035 -1.4367 + 40ILE CB 7876 7.429 3.326 4.982 0.3110 1.2425 0.1868 + 40ILE HB 7877 7.424 3.374 4.882 0.7500 3.3007 1.1110 + 40ILE CG2 7878 7.516 3.412 5.067 -0.3110 -0.6098 0.0085 + 40ILE HG21 7879 7.511 3.372 5.170 -1.4262 0.6753 0.4848 + 40ILE HG22 7880 7.482 3.517 5.073 1.4655 0.0546 -0.7659 + 40ILE HG23 7881 7.618 3.419 5.023 -0.7782 1.6380 -0.8748 + 40ILE CG1 7882 7.507 3.192 4.962 0.0884 0.4854 -0.3192 + 40ILE HG11 7883 7.431 3.121 4.923 1.0767 -1.0233 0.3993 + 40ILE HG12 7884 7.528 3.162 5.067 -3.3271 -0.5031 0.2098 + 40ILE CD 7885 7.625 3.187 4.868 -0.3678 0.0248 0.3301 + 40ILE HD1 7886 7.694 3.268 4.899 0.9864 -0.3496 -1.5912 + 40ILE HD2 7887 7.594 3.219 4.767 1.4662 -1.5129 -0.7685 + 40ILE HD3 7888 7.678 3.090 4.863 -0.4440 0.0131 -0.2920 + 40ILE C 7889 7.236 3.435 5.090 0.0249 -0.0435 0.2330 + 40ILE O 7890 7.227 3.468 5.211 0.2343 0.0141 -0.3227 + 41ALA N 7891 7.163 3.505 4.999 -0.2541 -0.3861 -0.3508 + 41ALA HN 7892 7.158 3.479 4.903 0.5779 3.8154 -1.7562 + 41ALA CA 7893 7.104 3.636 5.024 -0.0325 0.2890 0.0918 + 41ALA HA 7894 7.183 3.695 5.069 0.2580 -0.9622 1.2685 + 41ALA CB 7895 7.046 3.696 4.898 0.4996 0.1593 0.4384 + 41ALA HB1 7896 7.111 3.689 4.808 1.4018 -1.9461 1.1964 + 41ALA HB2 7897 7.044 3.805 4.922 -1.8753 0.3579 -0.3860 + 41ALA HB3 7898 6.946 3.658 4.871 0.2642 0.6261 0.6366 + 41ALA C 7899 6.995 3.629 5.133 -0.2536 0.4965 -0.1151 + 41ALA O 7900 7.002 3.708 5.227 -0.1003 0.4304 -0.3347 + 42GLU N 7901 6.906 3.525 5.129 -0.0679 -0.1285 -0.1177 + 42GLU HN 7902 6.907 3.453 5.060 2.8316 -1.6102 1.3120 + 42GLU CA 7903 6.804 3.499 5.227 0.4726 0.7635 0.6143 + 42GLU HA 7904 6.749 3.591 5.232 -0.4774 0.3926 -1.6242 + 42GLU CB 7905 6.711 3.384 5.174 -0.9976 -0.8845 -0.3084 + 42GLU HB1 7906 6.663 3.346 5.267 -1.1491 -0.1186 -0.0609 + 42GLU HB2 7907 6.777 3.302 5.139 0.3551 -0.0329 0.1374 + 42GLU CG 7908 6.611 3.425 5.061 -0.2890 0.1686 -0.2090 + 42GLU HG1 7909 6.571 3.325 5.034 -0.3829 -0.1080 0.9047 + 42GLU HG2 7910 6.661 3.468 4.972 0.6214 2.9682 1.5440 + 42GLU CD 7911 6.488 3.508 5.096 0.4398 -0.5377 -0.1017 + 42GLU OE1 7912 6.412 3.478 5.193 0.8791 -0.0004 -0.0159 + 42GLU OE2 7913 6.472 3.617 5.038 -0.1842 -0.7413 -0.4179 + 42GLU C 7914 6.867 3.469 5.359 -0.7015 -0.6012 0.6625 + 42GLU O 7915 6.834 3.536 5.459 0.2124 -0.5363 -0.0967 + 43PHE N 7916 6.963 3.374 5.368 -0.5202 0.4970 -0.4078 + 43PHE HN 7917 6.993 3.330 5.284 2.0418 -0.0201 0.7039 + 43PHE CA 7918 7.032 3.339 5.495 0.1052 0.5192 -0.6025 + 43PHE HA 7919 6.952 3.308 5.561 0.4695 -3.0502 -1.5887 + 43PHE CB 7920 7.130 3.219 5.465 0.3273 -0.5498 0.1605 + 43PHE HB1 7921 7.190 3.240 5.374 -0.0812 -0.4427 -0.0822 + 43PHE HB2 7922 7.067 3.135 5.431 0.2250 -0.1765 -0.6008 + 43PHE CG 7923 7.227 3.186 5.578 -0.0625 0.1837 0.2286 + 43PHE CD1 7924 7.202 3.083 5.672 0.3997 0.1713 0.3279 + 43PHE HD1 7925 7.100 3.046 5.676 0.2427 0.2441 -2.0079 + 43PHE CE1 7926 7.303 3.048 5.765 -0.4873 0.1566 0.0259 + 43PHE HE1 7927 7.279 2.979 5.845 0.1199 1.1480 1.0915 + 43PHE CZ 7928 7.423 3.115 5.767 -0.7239 -0.3013 0.7375 + 43PHE HZ 7929 7.483 3.102 5.856 -0.7062 1.8156 1.0918 + 43PHE CD2 7930 7.362 3.234 5.563 0.5079 -0.1032 -0.6406 + 43PHE HD2 7931 7.377 3.299 5.478 3.3227 -0.8245 -0.8164 + 43PHE CE2 7932 7.460 3.202 5.663 -0.1591 0.1435 0.0693 + 43PHE HE2 7933 7.556 3.250 5.656 -0.2084 0.2326 0.0025 + 43PHE C 7934 7.100 3.451 5.561 -0.0934 -0.9031 -0.2070 + 43PHE O 7935 7.081 3.476 5.684 0.2199 -0.2235 -0.1112 + 44ILE N 7936 7.186 3.527 5.494 0.4735 -0.3242 0.1632 + 44ILE HN 7937 7.208 3.507 5.398 1.0151 -2.7164 0.7218 + 44ILE CA 7938 7.251 3.643 5.551 0.2750 0.1648 0.0812 + 44ILE HA 7939 7.313 3.611 5.633 -0.9498 3.4424 2.5155 + 44ILE CB 7940 7.346 3.698 5.449 0.5905 0.2739 0.1242 + 44ILE HB 7941 7.287 3.714 5.356 -0.5365 0.4894 0.8715 + 44ILE CG2 7942 7.406 3.832 5.506 -0.2933 0.3505 0.4944 + 44ILE HG21 7943 7.494 3.871 5.450 -0.9685 0.8757 -0.2072 + 44ILE HG22 7944 7.447 3.822 5.609 -0.1385 -0.7746 0.3322 + 44ILE HG23 7945 7.331 3.912 5.518 -0.8113 -0.3578 2.3466 + 44ILE CG1 7946 7.464 3.600 5.421 -0.0226 0.5871 -0.4122 + 44ILE HG11 7947 7.535 3.634 5.342 0.5535 -0.9029 -0.5701 + 44ILE HG12 7948 7.423 3.507 5.376 1.8932 1.1172 -3.5703 + 44ILE CD 7949 7.548 3.560 5.546 0.4105 0.1055 0.2212 + 44ILE HD1 7950 7.622 3.481 5.523 0.9513 0.6893 -0.0911 + 44ILE HD2 7951 7.492 3.516 5.631 -1.1718 -0.3620 -1.0238 + 44ILE HD3 7952 7.613 3.646 5.573 0.4960 -0.4794 2.0093 + 44ILE C 7953 7.149 3.747 5.588 0.3004 -0.0456 0.4451 + 44ILE O 7954 7.158 3.809 5.695 0.5772 -0.0030 -0.9597 + 45ALA N 7955 7.048 3.778 5.507 0.3685 -0.0024 -0.6023 + 45ALA HN 7956 7.042 3.733 5.419 1.4379 0.5632 -0.9804 + 45ALA CA 7957 6.947 3.872 5.531 0.2369 -0.9409 -0.6383 + 45ALA HA 7958 7.006 3.960 5.554 0.2560 -1.1853 0.2986 + 45ALA CB 7959 6.869 3.899 5.403 0.1049 0.0209 0.8600 + 45ALA HB1 7960 6.807 3.815 5.364 -0.6238 0.5645 0.8132 + 45ALA HB2 7961 6.940 3.929 5.323 -2.2133 1.3548 -0.8309 + 45ALA HB3 7962 6.806 3.990 5.410 1.0723 0.6170 2.1872 + 45ALA C 7963 6.854 3.843 5.649 0.0002 0.1747 -0.2548 + 45ALA O 7964 6.825 3.930 5.735 -0.6146 -0.5611 0.4955 + 46THR N 7965 6.812 3.714 5.665 0.0549 -0.0656 -0.0119 + 46THR HN 7966 6.846 3.641 5.606 2.0918 1.4592 -0.8593 + 46THR CA 7967 6.744 3.667 5.795 -0.3218 -0.2062 0.4791 + 46THR HA 7968 6.671 3.743 5.819 0.1748 0.1314 0.9400 + 46THR CB 7969 6.666 3.539 5.773 0.7036 0.5534 0.4287 + 46THR HB 7970 6.713 3.439 5.776 -1.4955 -0.6062 -1.3070 + 46THR OG1 7971 6.614 3.529 5.640 0.4534 0.6343 0.3490 + 46THR HG1 7972 6.684 3.557 5.581 0.4659 -1.0819 -0.5290 + 46THR CG2 7973 6.543 3.533 5.874 -0.7832 0.0697 0.3049 + 46THR HG21 7974 6.486 3.447 5.832 0.7182 -0.7417 -0.1548 + 46THR HG22 7975 6.486 3.623 5.845 -3.8011 -2.1674 -1.2356 + 46THR HG23 7976 6.573 3.522 5.981 2.2803 0.0910 -0.4534 + 46THR C 7977 6.832 3.664 5.918 -0.0449 0.3649 -0.1295 + 46THR O 7978 6.790 3.690 6.027 -0.4099 0.3535 0.7121 + 47LEU N 7979 6.965 3.632 5.906 0.4711 0.1265 0.0887 + 47LEU HN 7980 7.001 3.601 5.818 -0.7596 0.1098 -0.4446 + 47LEU CA 7981 7.063 3.648 6.005 1.3608 -0.6304 -0.6708 + 47LEU HA 7982 7.037 3.591 6.093 -1.9925 -0.1324 -1.2249 + 47LEU CB 7983 7.200 3.592 5.957 -0.3990 -0.0675 0.8738 + 47LEU HB1 7984 7.224 3.625 5.854 2.4164 -1.4893 0.9904 + 47LEU HB2 7985 7.191 3.482 5.947 -0.1352 -0.0878 0.8476 + 47LEU CG 7986 7.328 3.610 6.041 -0.3885 0.1399 -0.0883 + 47LEU HG 7987 7.313 3.561 6.139 -1.4648 1.8324 0.6432 + 47LEU CD1 7988 7.441 3.525 5.970 0.7868 -0.5342 -0.3361 + 47LEU HD11 7989 7.410 3.419 5.983 1.5768 -0.8039 -0.5936 + 47LEU HD12 7990 7.537 3.529 6.024 0.8832 -0.5122 -0.5095 + 47LEU HD13 7991 7.445 3.547 5.861 -0.4022 -1.9708 -0.7032 + 47LEU CD2 7992 7.386 3.747 6.048 -0.0643 -0.0971 -0.6373 + 47LEU HD21 7993 7.319 3.805 6.116 -0.1223 -0.5411 -0.3147 + 47LEU HD22 7994 7.378 3.785 5.944 -0.5480 -1.7992 -1.2550 + 47LEU HD23 7995 7.491 3.752 6.085 0.4019 0.5960 -1.9953 + 47LEU C 7996 7.075 3.793 6.052 -0.7457 -0.0099 0.3536 + 47LEU O 7997 7.094 3.826 6.172 0.2220 -0.3205 0.2761 + 48LEU N 7998 7.073 3.883 5.957 0.6924 -0.6925 -0.3705 + 48LEU HN 7999 7.066 3.852 5.862 -1.5485 1.4026 -0.9907 + 48LEU CA 8000 7.081 4.028 5.990 0.2222 -0.1638 0.6194 + 48LEU HA 8001 7.152 4.051 6.067 0.6218 -1.7192 0.7457 + 48LEU CB 8002 7.106 4.126 5.863 -0.3012 0.1446 -0.2729 + 48LEU HB1 8003 7.088 4.231 5.894 4.0335 1.2123 -0.7474 + 48LEU HB2 8004 7.036 4.094 5.783 -0.3191 -2.5622 0.7399 + 48LEU CG 8005 7.246 4.122 5.814 -0.5364 -0.1326 -0.1526 + 48LEU HG 8006 7.265 4.027 5.759 -0.8865 -0.8863 0.9782 + 48LEU CD1 8007 7.262 4.229 5.715 0.2851 -0.4583 0.1121 + 48LEU HD11 8008 7.362 4.225 5.666 -0.0189 3.4086 -1.1311 + 48LEU HD12 8009 7.239 4.329 5.757 -1.1343 -0.4727 -0.5819 + 48LEU HD13 8010 7.187 4.210 5.635 0.4198 1.4775 -0.5304 + 48LEU CD2 8011 7.354 4.137 5.924 0.2816 0.5486 0.4436 + 48LEU HD21 8012 7.365 4.042 5.982 0.3506 1.3316 1.7618 + 48LEU HD22 8013 7.319 4.210 6.000 -0.5998 1.4699 -0.8074 + 48LEU HD23 8014 7.452 4.167 5.882 0.9527 -1.3123 0.5533 + 48LEU C 8015 6.957 4.088 6.059 0.2332 -0.6521 0.1816 + 48LEU O 8016 6.972 4.176 6.145 0.1189 0.0900 -0.0317 + 49PHE N 8017 6.834 4.038 6.027 -0.2215 -0.0060 -0.2748 + 49PHE HN 8018 6.817 3.978 5.949 -1.2998 0.7882 -0.6810 + 49PHE CA 8019 6.708 4.074 6.097 0.6465 -0.2943 0.3394 + 49PHE HA 8020 6.697 4.182 6.102 1.0620 -0.2977 1.9485 + 49PHE CB 8021 6.590 4.018 6.015 0.7131 0.4442 -0.3841 + 49PHE HB1 8022 6.609 3.909 6.003 1.2998 0.4047 0.7236 + 49PHE HB2 8023 6.590 4.053 5.910 3.9076 -1.2299 -1.0754 + 49PHE CG 8024 6.452 4.028 6.073 -0.4354 -0.1456 0.9010 + 49PHE CD1 8025 6.393 4.152 6.094 0.0092 0.0747 -0.0029 + 49PHE HD1 8026 6.447 4.245 6.085 0.3714 -0.3096 -2.1290 + 49PHE CE1 8027 6.257 4.169 6.136 -0.5842 -0.2560 0.5696 + 49PHE HE1 8028 6.222 4.268 6.162 1.4409 0.3997 0.9850 + 49PHE CZ 8029 6.180 4.056 6.163 -0.5587 0.5435 1.0218 + 49PHE HZ 8030 6.073 4.057 6.177 -1.0558 -1.5497 -1.8087 + 49PHE CD2 8031 6.366 3.917 6.085 0.0741 0.3322 0.4340 + 49PHE HD2 8032 6.402 3.815 6.079 1.3843 0.8516 -1.4897 + 49PHE CE2 8033 6.233 3.930 6.132 -0.0916 0.6174 0.2336 + 49PHE HE2 8034 6.174 3.841 6.149 -1.3885 1.4339 0.1515 + 49PHE C 8035 6.706 4.037 6.245 -0.2722 0.0285 0.0378 + 49PHE O 8036 6.690 4.117 6.332 -0.1920 -0.0460 -0.4856 + 50LEU N 8037 6.740 3.917 6.270 -0.2398 -0.2782 0.8001 + 50LEU HN 8038 6.748 3.856 6.191 -0.0645 1.1348 -0.3201 + 50LEU CA 8039 6.755 3.861 6.403 0.4705 -0.4871 -0.7810 + 50LEU HA 8040 6.677 3.903 6.465 0.5955 -0.9715 -0.2912 + 50LEU CB 8041 6.772 3.710 6.413 0.4546 -0.8348 -0.0762 + 50LEU HB1 8042 6.833 3.685 6.503 1.9147 1.9246 -0.2068 + 50LEU HB2 8043 6.839 3.673 6.332 -1.5001 -1.5060 -1.4643 + 50LEU CG 8044 6.639 3.624 6.403 -0.0305 -0.0892 0.6771 + 50LEU HG 8045 6.666 3.516 6.400 -0.6443 -0.2400 0.3406 + 50LEU CD1 8046 6.549 3.648 6.519 0.4294 0.6726 0.3960 + 50LEU HD11 8047 6.472 3.570 6.539 2.1610 -2.0162 -2.4679 + 50LEU HD12 8048 6.493 3.743 6.507 -0.8798 -0.1821 -0.4168 + 50LEU HD13 8049 6.604 3.658 6.615 0.0006 -0.0597 0.7306 + 50LEU CD2 8050 6.554 3.658 6.279 1.2724 -0.2197 -0.1584 + 50LEU HD21 8051 6.545 3.768 6.263 -2.8928 -0.1237 1.4546 + 50LEU HD22 8052 6.449 3.624 6.293 0.6336 1.5885 -0.3265 + 50LEU HD23 8053 6.597 3.625 6.182 -1.1402 0.8745 -1.6990 + 50LEU C 8054 6.878 3.922 6.478 0.3145 -0.1410 0.4524 + 50LEU O 8055 6.879 3.936 6.602 0.3368 -0.0866 0.2946 + 51TYR N 8056 6.989 3.952 6.405 0.1970 0.1114 -0.0060 + 51TYR HN 8057 6.997 3.925 6.309 -0.2702 -0.3305 0.0794 + 51TYR CA 8058 7.098 4.028 6.466 0.6548 -0.2156 0.0610 + 51TYR HA 8059 7.138 3.967 6.545 1.1773 -1.6592 -1.2571 + 51TYR CB 8060 7.221 4.040 6.379 -0.6417 -0.6209 0.0182 + 51TYR HB1 8061 7.195 4.072 6.276 2.7121 -0.3390 -0.8807 + 51TYR HB2 8062 7.269 3.939 6.380 1.7590 0.4388 -0.3488 + 51TYR CG 8063 7.325 4.126 6.445 0.0474 0.4361 -0.3638 + 51TYR CD1 8064 7.375 4.099 6.571 0.0187 0.2419 -0.6532 + 51TYR HD1 8065 7.360 4.001 6.614 1.1693 -1.0335 -2.9346 + 51TYR CE1 8066 7.464 4.193 6.634 0.2218 -0.3268 0.4255 + 51TYR HE1 8067 7.511 4.152 6.723 1.6512 -2.2505 -1.1331 + 51TYR CZ 8068 7.472 4.326 6.580 -0.9041 0.1114 -0.6523 + 51TYR OH 8069 7.542 4.420 6.651 -0.0331 -0.8648 -0.0828 + 51TYR HH 8070 7.530 4.512 6.624 1.6214 -0.5953 -0.0038 + 51TYR CD2 8071 7.345 4.249 6.386 0.4080 -0.7052 -0.4450 + 51TYR HD2 8072 7.300 4.289 6.297 3.0429 3.9520 -0.0276 + 51TYR CE2 8073 7.409 4.350 6.461 -0.8398 0.2965 0.7135 + 51TYR HE2 8074 7.416 4.449 6.418 1.0736 0.2389 0.8195 + 51TYR C 8075 7.056 4.158 6.533 -0.0104 -0.9643 -0.2197 + 51TYR O 8076 7.052 4.172 6.654 -0.4115 0.0977 -0.1716 + 52VAL N 8077 7.008 4.259 6.456 0.1006 0.4920 -0.1447 + 52VAL HN 8078 6.996 4.245 6.358 -0.4739 -0.9628 0.1064 + 52VAL CA 8079 6.973 4.393 6.514 0.4941 0.1170 0.6046 + 52VAL HA 8080 7.058 4.422 6.575 1.4805 1.6342 -1.3683 + 52VAL CB 8081 6.951 4.496 6.400 -0.4493 0.2661 0.5448 + 52VAL HB 8082 6.912 4.439 6.313 -0.9358 0.1575 0.8309 + 52VAL CG1 8083 6.843 4.606 6.435 -1.3525 0.2082 -0.4044 + 52VAL HG11 8084 6.849 4.633 6.543 1.6943 -0.5386 -0.2809 + 52VAL HG12 8085 6.740 4.568 6.421 -1.6201 0.1156 1.4877 + 52VAL HG13 8086 6.867 4.681 6.356 -0.3329 1.4783 1.0361 + 52VAL CG2 8087 7.090 4.554 6.358 -0.0815 -0.5009 0.2870 + 52VAL HG21 8088 7.152 4.481 6.303 2.1091 0.3995 1.4215 + 52VAL HG22 8089 7.154 4.596 6.440 0.8449 -0.5334 -0.4053 + 52VAL HG23 8090 7.055 4.634 6.289 0.0059 -1.0939 -0.4477 + 52VAL C 8091 6.857 4.379 6.605 0.4804 0.5860 -0.7167 + 52VAL O 8092 6.857 4.436 6.716 0.7424 -0.5321 0.3054 + 53THR N 8093 6.752 4.300 6.572 -0.7146 0.5213 0.3403 + 53THR HN 8094 6.756 4.252 6.484 1.2001 0.9790 0.1267 + 53THR CA 8095 6.628 4.297 6.655 -0.0770 -0.3564 0.1503 + 53THR HA 8096 6.604 4.401 6.671 1.5207 -0.0215 0.5192 + 53THR CB 8097 6.509 4.224 6.594 0.3370 -0.2947 0.0574 + 53THR HB 8098 6.429 4.223 6.671 -0.3344 -1.6628 -0.6280 + 53THR OG1 8099 6.538 4.091 6.554 -0.0284 0.0596 0.0126 + 53THR HG1 8100 6.554 4.103 6.460 -0.8120 1.4318 0.0235 + 53THR CG2 8101 6.463 4.302 6.471 0.6062 -0.9070 0.0340 + 53THR HG21 8102 6.410 4.395 6.500 -0.0715 -0.9380 -1.0531 + 53THR HG22 8103 6.392 4.233 6.420 0.9201 0.4083 -2.3803 + 53THR HG23 8104 6.542 4.327 6.396 -1.1303 -0.1958 -1.6555 + 53THR C 8105 6.654 4.237 6.791 0.8363 0.1027 -0.2427 + 53THR O 8106 6.614 4.293 6.892 -0.6423 -0.1095 -0.3336 + 54VAL N 8107 6.707 4.116 6.794 0.1926 -0.1796 0.7467 + 54VAL HN 8108 6.730 4.069 6.709 -1.7033 0.4732 -0.1755 + 54VAL CA 8109 6.728 4.046 6.917 0.0050 -0.8312 -0.2696 + 54VAL HA 8110 6.637 4.067 6.972 1.1011 0.7008 1.0689 + 54VAL CB 8111 6.745 3.897 6.894 0.1344 -0.6697 0.4586 + 54VAL HB 8112 6.832 3.875 6.828 0.8873 -0.3539 1.3179 + 54VAL CG1 8113 6.765 3.816 7.019 0.7079 0.5891 -0.4353 + 54VAL HG11 8114 6.676 3.832 7.083 -0.9852 -1.7020 -2.0300 + 54VAL HG12 8115 6.850 3.838 7.087 -0.6243 1.3490 1.0566 + 54VAL HG13 8116 6.767 3.709 6.989 2.1982 0.8616 -1.4428 + 54VAL CG2 8117 6.613 3.852 6.818 -0.1056 -0.3165 0.1174 + 54VAL HG21 8118 6.523 3.905 6.857 -1.5105 -1.0831 -1.9398 + 54VAL HG22 8119 6.596 3.744 6.838 1.3856 -0.5963 -0.0352 + 54VAL HG23 8120 6.623 3.864 6.708 4.5156 -0.3114 0.3469 + 54VAL C 8121 6.832 4.117 7.002 0.5680 0.3581 -0.5031 + 54VAL O 8122 6.819 4.109 7.120 -0.4890 -0.4849 0.4749 + 55ALA N 8123 6.928 4.188 6.947 -0.3140 0.5656 0.3069 + 55ALA HN 8124 6.950 4.177 6.850 -0.6658 0.7145 0.2085 + 55ALA CA 8125 7.019 4.278 7.018 -0.1913 0.1643 0.8723 + 55ALA HA 8126 7.070 4.221 7.095 3.2762 -0.1218 -1.4283 + 55ALA CB 8127 7.139 4.317 6.931 0.2342 -0.0491 0.0571 + 55ALA HB1 8128 7.107 4.376 6.842 1.1766 0.3329 -0.0359 + 55ALA HB2 8129 7.178 4.223 6.887 -0.7761 -1.2322 1.6014 + 55ALA HB3 8130 7.210 4.372 6.996 -1.0148 1.4002 0.2559 + 55ALA C 8131 6.950 4.401 7.080 1.2081 0.2821 -0.5083 + 55ALA O 8132 6.975 4.445 7.192 -0.3890 -0.2397 0.7556 + 56THR N 8133 6.852 4.460 7.004 -0.1970 0.0916 0.3284 + 56THR HN 8134 6.825 4.422 6.916 -1.7689 0.1971 0.7275 + 56THR CA 8135 6.767 4.580 7.045 0.3263 -0.0440 -0.0554 + 56THR HA 8136 6.830 4.664 7.071 0.3472 -0.6156 1.8651 + 56THR CB 8137 6.667 4.636 6.946 0.5698 0.3164 0.2361 + 56THR HB 8138 6.576 4.574 6.929 -0.2257 1.3904 0.5261 + 56THR OG1 8139 6.731 4.663 6.821 0.4212 -0.7533 -0.3637 + 56THR HG1 8140 6.777 4.586 6.787 0.9335 -1.3205 1.5268 + 56THR CG2 8141 6.599 4.769 7.000 0.3191 -0.5681 0.5950 + 56THR HG21 8142 6.667 4.857 7.005 0.4242 -0.4572 -1.6717 + 56THR HG22 8143 6.541 4.757 7.094 -0.7649 -1.0870 -0.1212 + 56THR HG23 8144 6.528 4.797 6.920 -1.2435 0.7247 2.3686 + 56THR C 8145 6.681 4.544 7.167 -0.3096 0.1659 0.1104 + 56THR O 8146 6.681 4.613 7.266 0.5836 0.2663 -0.1212 + 57VAL N 8147 6.622 4.425 7.168 0.0966 0.3516 0.1019 + 57VAL HN 8148 6.619 4.364 7.090 -0.2116 1.9221 -1.1655 + 57VAL CA 8149 6.552 4.362 7.279 -0.0627 -0.4973 0.1445 + 57VAL HA 8150 6.465 4.419 7.308 0.4280 0.5488 -0.3772 + 57VAL CB 8151 6.489 4.230 7.238 -0.1737 -0.2674 -0.1372 + 57VAL HB 8152 6.562 4.158 7.194 -1.7329 -2.0373 0.0504 + 57VAL CG1 8153 6.419 4.159 7.353 0.1086 -0.0100 -0.3500 + 57VAL HG11 8154 6.360 4.233 7.411 -1.4084 0.4435 -2.3352 + 57VAL HG12 8155 6.489 4.109 7.423 -2.7944 -1.6370 1.5794 + 57VAL HG13 8156 6.357 4.075 7.316 -0.4143 0.8937 -1.6266 + 57VAL CG2 8157 6.384 4.263 7.125 0.4585 -0.2017 0.1203 + 57VAL HG21 8158 6.290 4.304 7.168 -0.3593 -0.6502 -1.1905 + 57VAL HG22 8159 6.365 4.169 7.070 0.2462 -0.5473 0.7735 + 57VAL HG23 8160 6.423 4.335 7.050 1.8980 -1.6088 -0.5286 + 57VAL C 8161 6.642 4.334 7.394 -0.2639 0.2655 -0.2101 + 57VAL O 8162 6.633 4.397 7.500 -0.2970 0.3380 -0.2707 + 58ILE N 8163 6.738 4.240 7.379 -0.9029 -0.1731 -0.1968 + 58ILE HN 8164 6.759 4.202 7.290 -0.4113 1.5889 -0.8726 + 58ILE CA 8165 6.838 4.205 7.483 0.3080 0.1946 -0.2171 + 58ILE HA 8166 6.791 4.165 7.571 -0.1842 -0.5559 -0.8019 + 58ILE CB 8167 6.941 4.096 7.433 0.5585 0.2507 0.2086 + 58ILE HB 8168 6.998 4.128 7.343 1.3608 1.2962 1.0635 + 58ILE CG2 8169 7.042 4.056 7.544 0.0545 -0.6559 0.5761 + 58ILE HG21 8170 7.097 4.146 7.576 -1.5390 0.6256 -0.1541 + 58ILE HG22 8171 7.125 3.987 7.516 0.3036 -0.1207 -0.0172 + 58ILE HG23 8172 7.000 4.018 7.640 -1.4946 1.6965 0.9088 + 58ILE CG1 8173 6.871 3.963 7.401 -0.3249 0.5770 -0.5563 + 58ILE HG11 8174 6.958 3.894 7.396 0.4079 1.4151 0.4543 + 58ILE HG12 8175 6.814 3.972 7.306 -0.7777 2.4500 -0.1384 + 58ILE CD 8176 6.779 3.905 7.510 -0.0350 0.6339 -0.0153 + 58ILE HD1 8177 6.838 3.872 7.599 3.5312 -1.3972 -2.8545 + 58ILE HD2 8178 6.726 3.816 7.472 0.1331 0.0521 1.0624 + 58ILE HD3 8179 6.701 3.983 7.523 0.0117 0.7610 -0.4707 + 58ILE C 8180 6.918 4.321 7.541 -0.2988 0.6429 0.2066 + 58ILE O 8181 6.921 4.335 7.664 0.0710 -0.1495 -0.0835 + 59GLY N 8182 6.973 4.413 7.460 0.1525 0.5131 0.1959 + 59GLY HN 8183 6.966 4.401 7.361 -1.5001 -0.7979 0.4262 + 59GLY CA 8184 7.033 4.538 7.506 0.3800 -0.2329 0.5731 + 59GLY HA1 8185 7.069 4.577 7.412 0.9169 0.8655 1.2200 + 59GLY HA2 8186 7.111 4.520 7.578 1.1956 -1.4612 -0.5726 + 59GLY C 8187 6.938 4.643 7.566 0.6487 -0.5204 -0.5280 + 59GLY O 8188 6.972 4.724 7.654 0.1715 -0.7820 0.1627 + 60HSD N 8189 6.813 4.664 7.516 0.3697 0.5611 -0.4804 + 60HSD HN 8190 6.780 4.614 7.436 0.6577 0.1184 -0.3267 + 60HSD CA 8191 6.713 4.729 7.592 0.5079 -0.0916 -0.0970 + 60HSD HA 8192 6.748 4.828 7.615 1.1883 -0.4112 0.2650 + 60HSD CB 8193 6.591 4.765 7.499 0.1445 0.3021 0.1578 + 60HSD HB1 8194 6.533 4.675 7.472 3.6068 -2.1091 0.0645 + 60HSD HB2 8195 6.630 4.809 7.404 2.3696 2.0728 1.7901 + 60HSD ND1 8196 6.378 4.873 7.556 0.8819 -0.0325 0.0028 + 60HSD HD1 8197 6.321 4.806 7.508 1.4729 0.2243 -1.1138 + 60HSD CG 8198 6.515 4.874 7.562 -0.2478 0.0986 -0.4119 + 60HSD CE1 8199 6.336 4.988 7.621 -0.2352 0.2219 -0.1716 + 60HSD HE1 8200 6.235 5.024 7.639 -0.0449 1.1218 -0.8371 + 60HSD NE2 8201 6.440 5.051 7.677 0.0735 0.3365 -0.0043 + 60HSD CD2 8202 6.552 4.982 7.641 0.1759 -0.2665 0.3860 + 60HSD HD2 8203 6.653 5.011 7.667 0.0723 2.5160 -1.8857 + 60HSD C 8204 6.669 4.670 7.725 0.0599 -0.3232 0.8238 + 60HSD O 8205 6.641 4.738 7.823 0.4504 -0.0171 -0.6348 + 61LYS N 8206 6.650 4.539 7.728 0.5311 0.2269 -0.3217 + 61LYS HN 8207 6.648 4.496 7.639 -3.9610 -1.0564 0.1475 + 61LYS CA 8208 6.599 4.472 7.849 0.3561 0.2219 0.3626 + 61LYS HA 8209 6.527 4.540 7.892 0.3762 1.3028 -1.2225 + 61LYS CB 8210 6.513 4.344 7.825 0.0774 1.0956 0.6302 + 61LYS HB1 8211 6.470 4.326 7.926 -1.6248 -0.6633 -0.3276 + 61LYS HB2 8212 6.573 4.264 7.776 -1.6677 1.3067 -2.0031 + 61LYS CG 8213 6.382 4.365 7.743 0.6135 0.5572 -0.8865 + 61LYS HG1 8214 6.406 4.379 7.635 5.2322 -1.7707 -0.4098 + 61LYS HG2 8215 6.331 4.458 7.775 -0.9879 -0.6056 0.1002 + 61LYS CD 8216 6.292 4.241 7.757 0.4936 -0.1891 -0.1732 + 61LYS HD1 8217 6.306 4.202 7.860 -3.2060 -0.4565 0.3859 + 61LYS HD2 8218 6.326 4.169 7.680 1.3973 -0.3438 0.3582 + 61LYS CE 8219 6.144 4.276 7.744 -0.6724 -0.0444 0.0399 + 61LYS HE1 8220 6.116 4.301 7.640 -0.3371 -3.4075 -0.9517 + 61LYS HE2 8221 6.099 4.358 7.804 -0.8745 -0.8463 1.0238 + 61LYS NZ 8222 6.064 4.158 7.779 -0.0001 -0.0626 0.0382 + 61LYS HZ1 8223 5.976 4.196 7.820 1.4945 1.8770 1.6232 + 61LYS HZ2 8224 6.107 4.083 7.837 -1.1873 -3.3215 -2.9244 + 61LYS HZ3 8225 6.036 4.106 7.694 -0.1668 2.0606 -1.2667 + 61LYS C 8226 6.698 4.447 7.958 -0.5982 0.0615 0.5520 + 61LYS O 8227 6.662 4.400 8.066 0.0259 -0.3595 0.4613 + 62LYS N 8228 6.829 4.479 7.937 0.5402 0.1431 -0.1388 + 62LYS HN 8229 6.869 4.481 7.846 3.4713 -0.6782 0.9874 + 62LYS CA 8230 6.925 4.473 8.047 0.1840 0.4072 -0.3547 + 62LYS HA 8231 6.900 4.403 8.125 -0.3640 1.0355 0.0473 + 62LYS CB 8232 7.067 4.432 7.989 -0.5933 -0.8591 0.3011 + 62LYS HB1 8233 7.051 4.350 7.917 -0.0563 -0.1955 -0.5982 + 62LYS HB2 8234 7.135 4.401 8.072 1.3190 -1.7379 -1.5101 + 62LYS CG 8235 7.139 4.553 7.922 0.2799 -0.7010 0.0963 + 62LYS HG1 8236 7.179 4.625 7.996 0.1787 0.4707 -0.9484 + 62LYS HG2 8237 7.065 4.600 7.853 0.4709 -0.4218 0.0825 + 62LYS CD 8238 7.257 4.503 7.836 -0.5807 0.4319 -0.1792 + 62LYS HD1 8239 7.273 4.581 7.758 0.3469 -0.2612 -0.7039 + 62LYS HD2 8240 7.227 4.414 7.777 -3.3084 1.1797 -0.0753 + 62LYS CE 8241 7.381 4.475 7.915 0.1043 0.3520 -0.2308 + 62LYS HE1 8242 7.451 4.421 7.848 -0.4666 -1.2687 0.4275 + 62LYS HE2 8243 7.383 4.406 8.002 1.1838 0.3073 -0.2679 + 62LYS NZ 8244 7.445 4.604 7.946 0.4535 0.2300 -0.7026 + 62LYS HZ1 8245 7.545 4.583 7.965 0.3428 0.0073 -0.3451 + 62LYS HZ2 8246 7.407 4.632 8.039 -0.5086 -1.2631 -0.6110 + 62LYS HZ3 8247 7.436 4.673 7.869 0.3433 1.6241 0.5176 + 62LYS C 8248 6.926 4.616 8.105 -0.7898 -0.1264 0.3055 + 62LYS O 8249 6.989 4.641 8.216 -0.4362 -0.5582 0.0796 + 63ASN N 8250 6.852 4.717 8.055 -0.3988 0.1768 0.1045 + 63ASN HN 8251 6.803 4.688 7.973 -2.0224 -0.7307 1.3309 + 63ASN CA 8252 6.849 4.852 8.102 0.9373 -0.2036 0.2704 + 63ASN HA 8253 6.938 4.866 8.161 2.1145 -1.9924 -0.9713 + 63ASN CB 8254 6.839 4.951 7.985 0.2647 0.2441 -0.3736 + 63ASN HB1 8255 6.735 4.957 7.946 -0.7950 -1.5692 1.8769 + 63ASN HB2 8256 6.908 4.907 7.911 2.3050 -0.1049 1.6096 + 63ASN CG 8257 6.906 5.081 8.029 0.7918 -0.3200 0.2079 + 63ASN OD1 8258 6.933 5.114 8.142 0.1178 0.4151 -0.0425 + 63ASN ND2 8259 6.933 5.172 7.930 -0.4584 -0.1706 0.1315 + 63ASN HD21 8260 6.961 5.261 7.965 -1.2710 -0.5785 1.9446 + 63ASN HD22 8261 6.944 5.142 7.835 0.8478 1.3607 -0.2325 + 63ASN C 8262 6.732 4.873 8.190 0.5140 0.2854 -0.9733 + 63ASN O 8263 6.627 4.836 8.154 -0.1569 -0.6237 0.0187 + 64GLN N 8264 6.754 4.934 8.313 0.3019 0.0564 -0.4025 + 64GLN HN 8265 6.844 4.954 8.351 0.7130 2.2308 -2.2278 + 64GLN CA 8266 6.646 4.956 8.409 -0.0290 0.5093 0.1893 + 64GLN HA 8267 6.557 4.896 8.400 1.0413 -1.3890 1.4006 + 64GLN CB 8268 6.688 4.912 8.553 -0.0274 0.3010 -0.5125 + 64GLN HB1 8269 6.606 4.919 8.628 0.6121 -3.5779 0.7827 + 64GLN HB2 8270 6.771 4.976 8.592 0.4893 0.1820 -1.3848 + 64GLN CG 8271 6.724 4.757 8.555 -0.4507 1.1471 0.0046 + 64GLN HG1 8272 6.717 4.718 8.659 -2.1395 0.4094 -0.3683 + 64GLN HG2 8273 6.824 4.740 8.510 0.4907 -0.2095 2.4019 + 64GLN CD 8274 6.629 4.661 8.476 0.3321 -0.1722 -0.2758 + 64GLN OE1 8275 6.508 4.677 8.474 -0.1122 0.2634 0.7827 + 64GLN NE2 8276 6.691 4.565 8.402 0.0879 0.1992 0.2389 + 64GLN HE21 8277 6.641 4.496 8.350 1.4484 -0.2748 -0.4718 + 64GLN HE22 8278 6.790 4.558 8.415 -0.2650 -1.5879 2.4956 + 64GLN C 8279 6.613 5.093 8.425 -0.0046 0.3466 0.3008 + 64GLN O 8280 6.530 5.129 8.511 -0.0720 0.3870 -0.2699 + 65ASP N 8281 6.683 5.187 8.355 0.1807 -0.7908 0.1736 + 65ASP HN 8282 6.749 5.149 8.290 -0.9652 0.8027 -2.0620 + 65ASP CA 8283 6.671 5.327 8.371 -0.3828 0.2901 -0.3453 + 65ASP HA 8284 6.675 5.349 8.477 0.8109 -0.3272 -0.2531 + 65ASP CB 8285 6.802 5.395 8.327 0.2536 0.4671 0.5215 + 65ASP HB1 8286 6.822 5.370 8.220 1.5894 -1.0898 1.0908 + 65ASP HB2 8287 6.877 5.339 8.387 -0.7021 -2.8380 -1.0846 + 65ASP CG 8288 6.800 5.539 8.355 0.1515 0.5411 0.6090 + 65ASP OD1 8289 6.720 5.590 8.437 0.2591 -0.3879 0.3862 + 65ASP OD2 8290 6.888 5.607 8.301 0.2493 0.2564 -0.3298 + 65ASP C 8291 6.540 5.363 8.297 -0.1341 -0.4843 -0.4416 + 65ASP O 8292 6.526 5.341 8.181 -0.0405 0.0548 0.0239 + 66ALA N 8293 6.444 5.425 8.367 -0.2368 0.3955 -0.7269 + 66ALA HN 8294 6.461 5.447 8.462 0.2068 2.1944 -1.1997 + 66ALA CA 8295 6.308 5.462 8.322 -0.6937 -0.0377 0.4033 + 66ALA HA 8296 6.271 5.380 8.263 -2.1031 1.7874 -1.4428 + 66ALA CB 8297 6.213 5.483 8.435 -0.0412 0.2867 -1.1483 + 66ALA HB1 8298 6.217 5.391 8.498 0.0755 -0.6062 -2.4281 + 66ALA HB2 8299 6.109 5.489 8.395 -0.7474 -3.1890 -0.2420 + 66ALA HB3 8300 6.235 5.572 8.498 1.4317 -1.4287 0.9586 + 66ALA C 8301 6.320 5.583 8.230 -0.4080 -0.6769 0.0694 + 66ALA O 8302 6.347 5.695 8.281 0.3322 0.1622 0.2942 + 67CYS N 8303 6.300 5.559 8.095 -0.6371 -0.6153 0.3982 + 67CYS HN 8304 6.281 5.471 8.052 -1.8053 0.2494 -0.9704 + 67CYS CA 8305 6.324 5.650 7.989 -0.1068 -0.0965 0.3155 + 67CYS HA 8306 6.287 5.600 7.900 0.6713 -0.4496 0.1893 + 67CYS CB 8307 6.243 5.776 8.005 0.2296 0.6949 -0.0395 + 67CYS HB1 8308 6.291 5.846 8.077 2.2885 -1.1206 0.4826 + 67CYS HB2 8309 6.142 5.762 8.048 0.4772 -2.5152 -0.2730 + 67CYS SG 8310 6.207 5.875 7.850 0.0657 -0.1810 -0.1401 + 67CYS HG1 8311 6.125 5.797 7.780 0.6026 0.5329 -1.5882 + 67CYS C 8312 6.477 5.666 7.958 0.1210 -0.7214 0.4078 + 67CYS O 8313 6.505 5.761 7.889 -0.4100 -0.5856 -0.7345 + 68GLY N 8314 6.561 5.572 8.000 -0.4154 0.4195 -0.3292 + 68GLY HN 8315 6.524 5.500 8.058 -0.8508 0.7977 -0.1357 + 68GLY CA 8316 6.701 5.574 7.973 -0.3055 0.1940 -0.5209 + 68GLY HA1 8317 6.754 5.512 8.045 -1.6757 -0.0806 0.2960 + 68GLY HA2 8318 6.741 5.673 7.962 2.4958 -0.9478 -1.5649 + 68GLY C 8319 6.736 5.502 7.845 0.5806 -0.0555 0.0184 + 68GLY O 8320 6.824 5.545 7.773 -0.6069 -0.0705 0.5584 + 69GLY N 8321 6.665 5.394 7.812 -0.3293 0.1270 0.2572 + 69GLY HN 8322 6.587 5.371 7.870 0.5192 2.0747 2.2915 + 69GLY CA 8323 6.686 5.327 7.689 0.4501 -0.1021 -0.1817 + 69GLY HA1 8324 6.648 5.226 7.699 0.8034 -0.1897 0.3232 + 69GLY HA2 8325 6.790 5.339 7.659 1.1058 -1.4777 1.3861 + 69GLY C 8326 6.589 5.372 7.580 -0.2050 0.3307 0.5554 + 69GLY O 8327 6.532 5.483 7.586 0.1848 0.5024 0.4739 + 70VAL N 8328 6.566 5.290 7.470 -0.0309 0.1048 0.2040 + 70VAL HN 8329 6.612 5.201 7.464 -0.5655 -0.1718 0.1797 + 70VAL CA 8330 6.482 5.325 7.355 -0.2903 0.0267 1.1823 + 70VAL HA 8331 6.474 5.431 7.335 -2.9877 -0.1982 0.7601 + 70VAL CB 8332 6.531 5.252 7.224 -0.4304 -0.4544 -0.4916 + 70VAL HB 8333 6.471 5.293 7.140 -1.9598 -1.5375 0.0209 + 70VAL CG1 8334 6.685 5.250 7.205 0.2507 -0.4279 -0.1196 + 70VAL HG11 8335 6.727 5.353 7.207 -4.6790 1.8840 0.4611 + 70VAL HG12 8336 6.723 5.214 7.107 2.7414 0.7819 0.3143 + 70VAL HG13 8337 6.732 5.187 7.283 -0.0567 0.7871 1.0842 + 70VAL CG2 8338 6.492 5.104 7.236 0.7884 0.4482 -0.0408 + 70VAL HG21 8339 6.515 5.035 7.151 -2.8643 0.9941 -1.6776 + 70VAL HG22 8340 6.382 5.090 7.248 1.0887 -0.6939 1.6145 + 70VAL HG23 8341 6.528 5.069 7.335 0.0040 1.3726 0.5893 + 70VAL C 8342 6.331 5.304 7.372 -0.8992 -0.6919 0.0872 + 70VAL O 8343 6.257 5.333 7.278 -0.5658 0.3556 0.1170 + 71GLY N 8344 6.286 5.255 7.484 0.0706 0.8272 0.6577 + 71GLY HN 8345 6.353 5.230 7.553 0.2747 -0.9484 -0.1119 + 71GLY CA 8346 6.143 5.219 7.502 -0.8103 0.4300 0.3888 + 71GLY HA1 8347 6.080 5.303 7.477 -1.6998 0.3097 2.0773 + 71GLY HA2 8348 6.116 5.204 7.605 -2.3259 2.1617 0.3043 + 71GLY C 8349 6.081 5.112 7.413 0.2383 -0.3003 0.1820 + 71GLY O 8350 6.152 5.059 7.327 -0.3776 -0.7904 0.2050 + 72LEU N 8351 5.954 5.071 7.439 0.2077 -0.0447 0.2487 + 72LEU HN 8352 5.899 5.117 7.508 1.5668 0.8657 0.7802 + 72LEU CA 8353 5.901 4.955 7.370 0.9770 -0.7046 0.0238 + 72LEU HA 8354 5.979 4.881 7.369 0.6384 -1.1008 1.1724 + 72LEU CB 8355 5.782 4.900 7.456 0.6925 0.3987 -1.1621 + 72LEU HB1 8356 5.709 4.983 7.466 0.7068 0.3443 -0.6020 + 72LEU HB2 8357 5.830 4.881 7.554 -0.2327 4.2730 0.2160 + 72LEU CG 8358 5.708 4.767 7.396 -0.2284 -0.5816 -0.3750 + 72LEU HG 8359 5.654 4.806 7.307 2.0910 1.3019 -1.0506 + 72LEU CD1 8360 5.786 4.638 7.364 -0.3387 -0.0478 0.2358 + 72LEU HD11 8361 5.726 4.545 7.355 2.4918 -1.9890 0.2699 + 72LEU HD12 8362 5.853 4.624 7.451 -0.0429 -1.6726 -0.2203 + 72LEU HD13 8363 5.844 4.658 7.271 -0.7463 0.9150 0.1722 + 72LEU CD2 8364 5.592 4.719 7.488 -0.0177 0.0056 0.7046 + 72LEU HD21 8365 5.516 4.799 7.497 0.5359 0.6171 0.1554 + 72LEU HD22 8366 5.622 4.682 7.588 -0.0711 -1.6485 0.1412 + 72LEU HD23 8367 5.551 4.630 7.436 3.1921 -0.7871 -0.7505 + 72LEU C 8368 5.854 4.999 7.229 0.0100 -0.3774 0.1242 + 72LEU O 8369 5.855 4.916 7.138 0.7346 0.2651 0.0802 + 73LEU N 8370 5.819 5.126 7.207 -0.0282 -0.4097 0.1080 + 73LEU HN 8371 5.801 5.184 7.286 0.0917 -0.7685 0.4017 + 73LEU CA 8372 5.798 5.184 7.073 -0.2794 -0.0525 -0.3632 + 73LEU HA 8373 5.709 5.145 7.025 -0.3855 0.4102 -0.5498 + 73LEU CB 8374 5.759 5.335 7.081 -0.0928 0.4488 -0.2190 + 73LEU HB1 8375 5.846 5.396 7.113 -0.0878 -0.3072 1.2666 + 73LEU HB2 8376 5.679 5.348 7.157 -0.9361 -1.1062 -0.7988 + 73LEU CG 8377 5.709 5.415 6.958 0.1014 0.1980 -0.1201 + 73LEU HG 8378 5.773 5.397 6.869 0.3690 0.7700 -0.0461 + 73LEU CD1 8379 5.575 5.356 6.903 -0.2356 0.0091 -0.2045 + 73LEU HD11 8380 5.536 5.406 6.812 -0.5531 2.5042 1.2023 + 73LEU HD12 8381 5.495 5.381 6.977 0.3508 0.7580 0.1860 + 73LEU HD13 8382 5.576 5.246 6.885 -0.3630 0.1003 -0.7966 + 73LEU CD2 8383 5.687 5.560 6.982 0.3759 -0.9468 -0.2784 + 73LEU HD21 8384 5.777 5.620 7.007 -0.7821 0.1184 1.5553 + 73LEU HD22 8385 5.626 5.570 7.074 0.1444 -0.6047 -0.4673 + 73LEU HD23 8386 5.641 5.619 6.900 0.5043 -0.9350 -0.3429 + 73LEU C 8387 5.928 5.171 6.983 0.2413 0.3417 0.6075 + 73LEU O 8388 5.913 5.149 6.862 0.1587 0.0356 -0.2703 + 74GLY N 8389 6.044 5.183 7.041 -0.3550 0.3080 -0.1427 + 74GLY HN 8390 6.047 5.216 7.135 0.0497 0.9062 -0.3631 + 74GLY CA 8391 6.174 5.138 6.986 -0.1761 0.3128 0.3956 + 74GLY HA1 8392 6.251 5.148 7.061 -0.8635 -1.5330 1.4127 + 74GLY HA2 8393 6.198 5.192 6.895 0.6477 -0.4079 0.1762 + 74GLY C 8394 6.188 4.993 6.943 0.2041 0.4930 -0.2394 + 74GLY O 8395 6.230 4.956 6.834 -0.1399 0.5409 -0.0672 + 75ILE N 8396 6.158 4.905 7.033 0.3454 0.1714 0.1794 + 75ILE HN 8397 6.125 4.930 7.124 -0.6946 -0.5507 0.0180 + 75ILE CA 8398 6.153 4.769 6.995 -0.4207 -0.2850 0.1072 + 75ILE HA 8399 6.252 4.739 6.962 0.0296 0.6666 0.5575 + 75ILE CB 8400 6.116 4.690 7.131 0.5645 -0.0080 -0.4208 + 75ILE HB 8401 6.026 4.743 7.169 0.7999 -0.2869 0.5615 + 75ILE CG2 8402 6.080 4.543 7.104 -0.4290 0.2692 0.3532 + 75ILE HG21 8403 6.175 4.491 7.076 0.3597 -0.1001 3.3951 + 75ILE HG22 8404 6.020 4.526 7.012 0.5943 1.3104 -0.5380 + 75ILE HG23 8405 6.046 4.494 7.198 0.9340 0.2592 0.8725 + 75ILE CG1 8406 6.225 4.704 7.253 -0.3691 -1.2417 -0.1206 + 75ILE HG11 8407 6.272 4.805 7.257 -1.4630 -0.7135 -0.0775 + 75ILE HG12 8408 6.307 4.637 7.221 1.3151 0.5502 0.2508 + 75ILE CD 8409 6.180 4.663 7.393 -0.0962 0.6345 0.1443 + 75ILE HD1 8410 6.114 4.574 7.380 1.0163 0.0117 -1.7331 + 75ILE HD2 8411 6.119 4.737 7.448 -0.2399 1.1899 -0.7532 + 75ILE HD3 8412 6.262 4.624 7.457 1.4473 0.5445 -1.8050 + 75ILE C 8413 6.057 4.729 6.883 0.0619 -0.2092 -0.5857 + 75ILE O 8414 6.093 4.653 6.798 -0.1725 0.0708 0.4884 + 76ALA N 8415 5.935 4.797 6.883 0.0851 0.6068 0.1037 + 76ALA HN 8416 5.913 4.861 6.956 -1.6728 0.9580 -0.6854 + 76ALA CA 8417 5.841 4.782 6.774 -0.9444 -0.0173 0.1320 + 76ALA HA 8418 5.829 4.675 6.770 -0.1493 -0.0959 -0.2390 + 76ALA CB 8419 5.703 4.848 6.805 -0.1499 -0.4907 -0.4885 + 76ALA HB1 8420 5.725 4.957 6.798 0.5603 -0.4861 1.2248 + 76ALA HB2 8421 5.643 4.812 6.891 -0.5966 0.0862 -0.5468 + 76ALA HB3 8422 5.620 4.827 6.734 -2.4121 0.5741 1.6857 + 76ALA C 8423 5.904 4.830 6.639 -0.2410 -0.6298 0.4033 + 76ALA O 8424 5.905 4.764 6.539 -0.2030 0.7194 0.4558 + 77TRP N 8425 5.958 4.956 6.642 0.3063 -0.3998 -0.6717 + 77TRP HN 8426 5.941 5.011 6.723 1.3337 -1.7256 0.5103 + 77TRP CA 8427 6.028 5.019 6.533 0.2941 -0.2431 -0.2646 + 77TRP HA 8428 5.965 5.048 6.450 -2.0101 -1.4630 0.9643 + 77TRP CB 8429 6.069 5.167 6.574 -0.2010 0.4854 0.5624 + 77TRP HB1 8430 6.172 5.179 6.534 -0.7383 -1.4186 -1.5693 + 77TRP HB2 8431 6.082 5.171 6.685 -1.9835 3.1359 0.7470 + 77TRP CG 8432 5.992 5.284 6.527 0.6583 -0.0905 0.6920 + 77TRP CD1 8433 5.933 5.375 6.609 -0.0910 -0.1588 0.5574 + 77TRP HD1 8434 5.940 5.373 6.717 1.9302 1.1264 0.5022 + 77TRP NE1 8435 5.854 5.456 6.532 -0.7461 -0.1329 0.8462 + 77TRP HE1 8436 5.803 5.536 6.555 -1.2226 -0.1088 -0.2239 + 77TRP CE2 8437 5.881 5.431 6.396 -0.2717 -0.2020 0.3571 + 77TRP CD2 8438 5.966 5.320 6.385 -0.5431 -0.1431 0.0487 + 77TRP CE3 8439 6.009 5.273 6.266 -0.4048 0.2384 -0.0290 + 77TRP HE3 8440 6.081 5.193 6.259 -0.2769 -0.0404 3.0915 + 77TRP CZ3 8441 5.952 5.326 6.152 0.1423 -0.1759 -0.5623 + 77TRP HZ3 8442 5.970 5.294 6.050 -0.0764 -1.6857 -0.1400 + 77TRP CZ2 8443 5.836 5.491 6.283 -0.2855 0.6577 0.4880 + 77TRP HZ2 8444 5.767 5.574 6.283 -0.6921 0.3885 -1.6301 + 77TRP CH2 8445 5.866 5.434 6.160 -0.2385 0.0982 0.2411 + 77TRP HH2 8446 5.816 5.478 6.076 0.6585 0.3491 -0.1706 + 77TRP C 8447 6.143 4.933 6.490 -0.2652 0.4470 0.7050 + 77TRP O 8448 6.165 4.927 6.367 0.8004 0.0274 -0.6440 + 78ALA N 8449 6.214 4.862 6.576 -0.3433 -0.2626 0.0802 + 78ALA HN 8450 6.194 4.858 6.673 0.2811 -1.7398 0.1652 + 78ALA CA 8451 6.330 4.790 6.536 0.1127 0.4005 -0.7618 + 78ALA HA 8452 6.392 4.871 6.503 2.1960 -0.3857 1.0203 + 78ALA CB 8453 6.391 4.735 6.662 0.2608 -0.1980 -0.8813 + 78ALA HB1 8454 6.420 4.822 6.724 -0.9029 0.1253 -0.7718 + 78ALA HB2 8455 6.492 4.690 6.647 1.0426 0.8247 0.9490 + 78ALA HB3 8456 6.319 4.670 6.717 -1.2733 2.2750 0.1679 + 78ALA C 8457 6.307 4.672 6.440 -0.3748 -0.0774 0.2297 + 78ALA O 8458 6.384 4.646 6.345 0.5700 0.0071 0.1093 + 79PHE N 8459 6.197 4.602 6.458 1.1308 0.2223 0.3524 + 79PHE HN 8460 6.138 4.611 6.539 0.7680 0.9487 0.0142 + 79PHE CA 8461 6.151 4.501 6.359 0.5252 0.4198 -0.8616 + 79PHE HA 8462 6.234 4.436 6.336 -0.4673 -0.6764 -1.5277 + 79PHE CB 8463 6.037 4.411 6.422 -0.0387 -0.3484 0.1326 + 79PHE HB1 8464 5.996 4.337 6.350 -0.2272 -1.0375 0.9318 + 79PHE HB2 8465 5.944 4.467 6.446 1.0379 1.7216 -0.2359 + 79PHE CG 8466 6.076 4.333 6.540 0.1125 0.3682 0.3127 + 79PHE CD1 8467 6.139 4.207 6.532 0.1839 0.5963 0.0876 + 79PHE HD1 8468 6.154 4.170 6.431 -1.5892 0.4791 -0.1554 + 79PHE CE1 8469 6.173 4.136 6.650 -0.2259 -0.2638 -0.0100 + 79PHE HE1 8470 6.237 4.050 6.641 1.6787 0.7690 2.3041 + 79PHE CZ 8471 6.139 4.190 6.774 -0.6168 -0.2395 -0.4236 + 79PHE HZ 8472 6.171 4.141 6.865 -0.4924 0.4673 -0.0748 + 79PHE CD2 8473 6.057 4.388 6.668 0.0450 0.0453 -0.2274 + 79PHE HD2 8474 6.001 4.480 6.672 -0.9140 -0.5208 -0.2750 + 79PHE CE2 8475 6.070 4.311 6.784 -0.7734 -0.2617 0.1780 + 79PHE HE2 8476 6.047 4.361 6.877 0.3412 -0.2020 0.4383 + 79PHE C 8477 6.110 4.564 6.226 0.2553 0.1728 -0.3204 + 79PHE O 8478 6.158 4.523 6.121 -0.2768 0.3800 0.7481 + 80GLY N 8479 6.028 4.665 6.226 -0.2991 -1.0792 0.3938 + 80GLY HN 8480 5.995 4.714 6.306 -1.2862 1.9829 -1.6939 + 80GLY CA 8481 5.985 4.740 6.104 0.0754 0.2514 -0.6074 + 80GLY HA1 8482 5.933 4.830 6.133 0.7436 0.5272 -0.2351 + 80GLY HA2 8483 5.934 4.674 6.037 0.6214 -1.3900 0.5234 + 80GLY C 8484 6.096 4.798 6.020 0.1140 0.1498 0.3252 + 80GLY O 8485 6.107 4.781 5.898 0.1710 -0.0792 -0.1498 + 81GLY N 8486 6.187 4.870 6.080 0.1959 0.0925 -0.6509 + 81GLY HN 8487 6.185 4.880 6.180 -1.7554 -3.4597 -0.1578 + 81GLY CA 8488 6.288 4.927 6.000 0.7365 0.2560 -0.3075 + 81GLY HA1 8489 6.347 4.996 6.058 -0.7454 0.0392 1.5595 + 81GLY HA2 8490 6.242 4.986 5.922 1.9813 -0.5635 -1.7425 + 81GLY C 8491 6.387 4.834 5.930 0.1373 0.1747 0.0409 + 81GLY O 8492 6.439 4.859 5.826 -0.3636 0.1870 0.8794 + 82MET N 8493 6.421 4.722 5.997 0.0768 0.6008 -0.2930 + 82MET HN 8494 6.379 4.702 6.085 0.2676 -1.4142 -0.6074 + 82MET CA 8495 6.503 4.609 5.952 0.7452 -0.5587 0.1217 + 82MET HA 8496 6.587 4.660 5.906 -0.1142 -0.1817 -1.0546 + 82MET CB 8497 6.548 4.506 6.066 -0.0174 -0.8425 0.3680 + 82MET HB1 8498 6.593 4.418 6.014 0.4407 1.0348 -2.6455 + 82MET HB2 8499 6.471 4.468 6.136 0.2513 2.0847 2.4230 + 82MET CG 8500 6.657 4.572 6.150 0.1760 -0.0749 1.1888 + 82MET HG1 8501 6.701 4.482 6.198 0.8441 -1.6342 -2.0656 + 82MET HG2 8502 6.604 4.648 6.212 0.0680 1.0453 -0.2327 + 82MET SD 8503 6.801 4.640 6.071 -0.7333 -0.0150 0.4103 + 82MET CE 8504 6.827 4.502 5.950 -0.6258 -0.2151 -0.3696 + 82MET HE1 8505 6.843 4.405 6.003 -1.5359 -0.0119 0.2917 + 82MET HE2 8506 6.910 4.532 5.882 0.9285 -0.6518 1.2350 + 82MET HE3 8507 6.733 4.493 5.893 -1.1095 -1.3986 0.5555 + 82MET C 8508 6.437 4.541 5.827 -0.2910 0.6640 0.4135 + 82MET O 8509 6.512 4.520 5.730 0.4028 -0.2990 0.0870 + 83ILE N 8510 6.304 4.512 5.822 0.3965 -0.1731 -0.1792 + 83ILE HN 8511 6.247 4.524 5.903 1.9722 1.0573 0.8020 + 83ILE CA 8512 6.227 4.460 5.706 -0.6528 -0.7730 -0.6517 + 83ILE HA 8513 6.286 4.374 5.680 2.8715 1.5973 -1.2602 + 83ILE CB 8514 6.086 4.421 5.752 -0.9378 -0.0622 0.7999 + 83ILE HB 8515 6.045 4.517 5.789 1.1354 1.4273 -0.5349 + 83ILE CG2 8516 6.006 4.388 5.619 -0.2519 -0.6429 0.0395 + 83ILE HG21 8517 5.911 4.340 5.652 0.5857 -1.8497 0.7521 + 83ILE HG22 8518 6.066 4.324 5.552 -0.3709 -1.7292 0.9388 + 83ILE HG23 8519 5.988 4.486 5.570 0.5923 -0.6110 -0.2175 + 83ILE CG1 8520 6.080 4.316 5.858 0.2156 0.1315 -0.3140 + 83ILE HG11 8521 5.977 4.295 5.893 1.3449 -2.8693 1.6165 + 83ILE HG12 8522 6.134 4.362 5.943 1.7528 2.7052 -2.5115 + 83ILE CD 8523 6.145 4.183 5.813 0.6241 0.3108 0.3702 + 83ILE HD1 8524 6.107 4.148 5.714 3.2915 0.8624 -0.9461 + 83ILE HD2 8525 6.121 4.109 5.892 -1.4042 0.3863 -0.1170 + 83ILE HD3 8526 6.255 4.177 5.802 0.3755 -1.5691 -2.0548 + 83ILE C 8527 6.235 4.551 5.589 -0.1130 -0.1574 -1.1329 + 83ILE O 8528 6.245 4.501 5.477 -0.1242 0.1095 0.3902 + 84PHE N 8529 6.230 4.687 5.610 -1.0678 0.1097 -0.0031 + 84PHE HN 8530 6.215 4.714 5.705 0.8051 -0.9371 0.6350 + 84PHE CA 8531 6.248 4.783 5.505 0.1052 0.0996 -0.2625 + 84PHE HA 8532 6.181 4.751 5.426 -0.1725 -0.3629 0.1500 + 84PHE CB 8533 6.205 4.927 5.563 -0.6782 0.3326 -0.9260 + 84PHE HB1 8534 6.260 4.934 5.659 -0.9632 -1.3019 -0.6057 + 84PHE HB2 8535 6.097 4.938 5.585 -0.4335 1.3381 -0.1589 + 84PHE CG 8536 6.247 5.051 5.483 0.1497 0.4394 -0.2300 + 84PHE CD1 8537 6.175 5.092 5.371 -0.3592 0.6554 1.2421 + 84PHE HD1 8538 6.092 5.030 5.339 1.1065 -0.1051 -1.3892 + 84PHE CE1 8539 6.215 5.196 5.285 0.4988 0.9915 0.1069 + 84PHE HE1 8540 6.149 5.229 5.206 0.3500 -2.1676 -1.2141 + 84PHE CZ 8541 6.334 5.268 5.316 0.2987 -0.2710 0.5124 + 84PHE HZ 8542 6.362 5.354 5.256 -0.7477 0.0543 0.4829 + 84PHE CD2 8543 6.361 5.121 5.507 0.1261 0.0969 0.1375 + 84PHE HD2 8544 6.420 5.081 5.587 -1.0457 1.4324 1.7582 + 84PHE CE2 8545 6.409 5.224 5.431 -0.9154 0.2649 0.0687 + 84PHE HE2 8546 6.485 5.293 5.465 -2.0875 1.9048 -0.4780 + 84PHE C 8547 6.387 4.784 5.438 0.2644 0.5173 1.1693 + 84PHE O 8548 6.398 4.765 5.317 -0.3495 0.3325 -0.3417 + 85ILE N 8549 6.490 4.790 5.520 0.2767 0.7831 0.1255 + 85ILE HN 8550 6.478 4.810 5.617 1.1402 -0.5192 0.5264 + 85ILE CA 8551 6.631 4.784 5.473 1.0401 -0.2177 1.0201 + 85ILE HA 8552 6.633 4.867 5.404 -1.1804 -1.6626 -0.9231 + 85ILE CB 8553 6.729 4.802 5.588 -0.1765 0.5434 0.0804 + 85ILE HB 8554 6.699 4.720 5.657 -0.2852 0.6337 0.1405 + 85ILE CG2 8555 6.867 4.773 5.530 -0.2276 0.3933 -0.5815 + 85ILE HG21 8556 6.950 4.791 5.602 0.0296 1.4054 -1.1028 + 85ILE HG22 8557 6.895 4.833 5.440 1.5632 -2.7733 -2.3397 + 85ILE HG23 8558 6.901 4.673 5.497 0.0547 0.1321 0.4940 + 85ILE CG1 8559 6.720 4.937 5.665 0.4561 -0.6510 0.2976 + 85ILE HG11 8560 6.613 4.967 5.661 0.7526 0.5746 1.2875 + 85ILE HG12 8561 6.771 5.023 5.616 1.5401 -0.5438 1.5662 + 85ILE CD 8562 6.746 4.919 5.813 -0.1914 -0.1696 0.4206 + 85ILE HD1 8563 6.723 4.997 5.889 2.2189 -0.8005 1.9191 + 85ILE HD2 8564 6.854 4.894 5.816 -0.7669 -3.2170 -0.8713 + 85ILE HD3 8565 6.691 4.833 5.858 -0.9713 0.6763 1.1314 + 85ILE C 8566 6.653 4.659 5.396 0.1431 0.2012 -0.2505 + 85ILE O 8567 6.706 4.654 5.283 0.2719 0.3096 -0.5252 + 86LEU N 8568 6.616 4.549 5.460 0.5565 -0.5652 -0.5092 + 86LEU HN 8569 6.561 4.554 5.543 0.5214 1.4206 -0.6113 + 86LEU CA 8570 6.660 4.415 5.414 -0.1309 -0.7170 -0.5830 + 86LEU HA 8571 6.765 4.413 5.390 0.5935 0.3027 2.0722 + 86LEU CB 8572 6.675 4.308 5.521 0.2589 -0.1472 -1.1532 + 86LEU HB1 8573 6.681 4.204 5.481 1.8444 -1.3963 1.9895 + 86LEU HB2 8574 6.593 4.317 5.595 0.5915 0.5632 -0.8658 + 86LEU CG 8575 6.796 4.327 5.618 0.3169 0.4662 0.5496 + 86LEU HG 8576 6.788 4.433 5.651 -0.8393 -0.1037 2.2215 + 86LEU CD1 8577 6.779 4.251 5.751 -0.1811 0.6130 0.0742 + 86LEU HD11 8578 6.752 4.145 5.733 1.5335 0.3156 -1.0847 + 86LEU HD12 8579 6.700 4.306 5.805 -1.1893 0.7806 -1.5068 + 86LEU HD13 8580 6.868 4.265 5.817 -0.4405 0.8640 0.3731 + 86LEU CD2 8581 6.932 4.309 5.550 -0.0657 0.3326 -0.2890 + 86LEU HD21 8582 6.931 4.340 5.444 -1.9443 1.0827 -0.0848 + 86LEU HD22 8583 6.971 4.205 5.557 -1.5362 -0.4446 -2.7124 + 86LEU HD23 8584 7.006 4.367 5.610 -1.1779 1.0298 0.4318 + 86LEU C 8585 6.592 4.364 5.286 -0.1011 -0.3980 -0.2065 + 86LEU O 8586 6.651 4.298 5.199 0.5317 -0.1227 -0.9681 + 87VAL N 8587 6.463 4.396 5.266 -0.5385 0.3833 -0.6751 + 87VAL HN 8588 6.419 4.435 5.346 -0.1240 -0.5236 0.0138 + 87VAL CA 8589 6.387 4.377 5.142 0.5258 -0.3544 0.0365 + 87VAL HA 8590 6.394 4.275 5.106 2.6457 -0.0896 -0.4183 + 87VAL CB 8591 6.231 4.384 5.165 0.2463 0.6591 0.0352 + 87VAL HB 8592 6.217 4.470 5.234 0.3027 0.2273 0.5943 + 87VAL CG1 8593 6.156 4.406 5.033 -0.3791 0.0946 0.0682 + 87VAL HG11 8594 6.202 4.469 4.953 -1.0684 2.1589 1.2162 + 87VAL HG12 8595 6.057 4.442 5.069 -0.0862 1.7713 -0.7012 + 87VAL HG13 8596 6.131 4.312 4.980 0.6895 -0.4182 0.4634 + 87VAL CG2 8597 6.194 4.268 5.257 0.1072 -0.4795 -0.0231 + 87VAL HG21 8598 6.204 4.169 5.207 -0.3258 -1.0828 1.0429 + 87VAL HG22 8599 6.087 4.281 5.285 0.1197 1.8149 -0.8469 + 87VAL HG23 8600 6.252 4.257 5.351 -1.4135 -1.3175 0.8768 + 87VAL C 8601 6.431 4.463 5.021 -0.1568 -0.7092 -0.6486 + 87VAL O 8602 6.434 4.414 4.914 0.5737 -0.1607 0.4571 + 88TYR N 8603 6.463 4.593 5.044 -0.3617 0.0411 -0.1747 + 88TYR HN 8604 6.457 4.626 5.138 1.0037 -1.7609 0.6046 + 88TYR CA 8605 6.536 4.673 4.943 -0.0090 -0.7067 -0.2744 + 88TYR HA 8606 6.465 4.677 4.861 -0.1653 0.0702 -0.1027 + 88TYR CB 8607 6.562 4.813 5.003 0.1666 -0.3545 -0.8033 + 88TYR HB1 8608 6.631 4.799 5.089 1.1326 0.2730 -1.4489 + 88TYR HB2 8609 6.468 4.865 5.031 0.5271 -0.4771 0.7684 + 88TYR CG 8610 6.641 4.907 4.917 -0.0604 -0.3199 0.3229 + 88TYR CD1 8611 6.577 4.961 4.799 -0.1931 0.1343 0.2227 + 88TYR HD1 8612 6.483 4.914 4.773 -0.1261 -2.1777 3.6187 + 88TYR CE1 8613 6.647 5.053 4.721 0.3758 -0.8670 -0.3521 + 88TYR HE1 8614 6.599 5.099 4.636 -1.2948 -1.2132 0.3571 + 88TYR CZ 8615 6.774 5.103 4.767 -0.4385 0.1473 0.2060 + 88TYR OH 8616 6.849 5.199 4.690 0.5253 -0.6173 0.1422 + 88TYR HH 8617 6.793 5.234 4.620 -0.1517 -0.4419 0.7649 + 88TYR CD2 8618 6.765 4.960 4.957 0.1235 0.3791 0.5883 + 88TYR HD2 8619 6.796 4.929 5.055 -1.3264 0.4501 1.1003 + 88TYR CE2 8620 6.840 5.051 4.878 0.0879 -0.0299 0.4058 + 88TYR HE2 8621 6.936 5.082 4.915 -0.3831 -0.0357 1.6766 + 88TYR C 8622 6.667 4.611 4.893 -1.3275 0.3069 -0.1331 + 88TYR O 8623 6.693 4.608 4.771 0.6028 0.1256 0.1928 + 89CYS N 8624 6.751 4.559 4.989 -0.1928 0.1540 -0.2617 + 89CYS HN 8625 6.731 4.580 5.084 0.7114 0.5680 -0.1549 + 89CYS CA 8626 6.872 4.490 4.956 1.0122 -0.8213 -0.7755 + 89CYS HA 8627 6.926 4.551 4.885 -0.1768 0.8931 -0.2682 + 89CYS CB 8628 6.963 4.448 5.073 -0.0454 -0.1343 -1.1028 + 89CYS HB1 8629 7.058 4.393 5.055 0.5751 0.9832 -1.3242 + 89CYS HB2 8630 6.913 4.381 5.146 1.3343 1.3157 1.3220 + 89CYS SG 8631 7.013 4.592 5.172 -0.1397 -0.0156 -0.0223 + 89CYS HG1 8632 6.901 4.659 5.195 0.6409 2.4832 -2.7938 + 89CYS C 8633 6.842 4.365 4.877 -0.2675 -0.6319 0.0926 + 89CYS O 8634 6.909 4.332 4.779 -0.2297 0.1198 0.5657 + 90THR N 8635 6.737 4.292 4.921 0.5300 -0.0126 -0.6810 + 90THR HN 8636 6.690 4.309 5.007 0.0407 -1.4600 -0.6339 + 90THR CA 8637 6.717 4.150 4.876 -0.0043 -0.3710 -0.2396 + 90THR HA 8638 6.809 4.109 4.838 0.4463 0.8282 -0.4922 + 90THR CB 8639 6.683 4.048 4.983 0.4184 0.0338 -0.0252 + 90THR HB 8640 6.659 3.951 4.934 -1.6913 -0.5570 1.9897 + 90THR OG1 8641 6.567 4.091 5.057 0.2567 -0.4131 0.3382 + 90THR HG1 8642 6.599 4.158 5.118 -0.5529 -0.2419 0.5890 + 90THR CG2 8643 6.801 4.038 5.083 0.4948 -0.2325 0.3526 + 90THR HG21 8644 6.836 4.135 5.125 -0.0568 1.4771 -2.8314 + 90THR HG22 8645 6.886 4.002 5.020 0.0230 0.5811 -0.7922 + 90THR HG23 8646 6.777 3.957 5.155 0.4043 1.0170 1.7553 + 90THR C 8647 6.623 4.138 4.750 -0.3097 -0.3284 -0.3804 + 90THR O 8648 6.628 4.042 4.676 -0.0448 -0.2133 -0.1745 + 91ALA N 8649 6.537 4.237 4.716 0.7940 -0.4319 0.2508 + 91ALA HN 8650 6.518 4.315 4.776 0.5123 1.3207 -1.9922 + 91ALA CA 8651 6.439 4.226 4.606 0.1347 -0.3508 -0.4938 + 91ALA HA 8652 6.378 4.143 4.639 0.8191 -0.2738 1.0293 + 91ALA CB 8653 6.344 4.344 4.586 -0.3053 0.3816 -0.0282 + 91ALA HB1 8654 6.407 4.435 4.585 0.1286 0.0761 -0.5827 + 91ALA HB2 8655 6.279 4.338 4.676 -0.8023 -2.8305 -0.5073 + 91ALA HB3 8656 6.288 4.336 4.491 -1.1580 -0.7273 0.5420 + 91ALA C 8657 6.505 4.193 4.464 -0.3319 -0.0678 0.1628 + 91ALA O 8658 6.441 4.108 4.402 -0.4139 -0.1750 -0.0389 + 92GLY N 8659 6.621 4.247 4.425 -0.4184 0.0606 0.3102 + 92GLY HN 8660 6.668 4.321 4.472 -0.4653 1.2581 -1.4313 + 92GLY CA 8661 6.671 4.206 4.296 0.3577 -0.4710 0.3571 + 92GLY HA1 8662 6.751 4.274 4.270 -0.0494 -0.1148 0.0181 + 92GLY HA2 8663 6.591 4.207 4.223 -0.0562 0.4426 0.8152 + 92GLY C 8664 6.744 4.074 4.287 0.5913 -0.0972 0.5774 + 92GLY O 8665 6.773 4.028 4.178 -0.3584 -1.0418 -0.1121 + 93ILE N 8666 6.769 4.011 4.400 -0.1783 0.0764 -0.1569 + 93ILE HN 8667 6.713 4.038 4.478 -0.5819 1.5473 -0.9236 + 93ILE CA 8668 6.855 3.899 4.419 -0.0610 0.5783 0.2329 + 93ILE HA 8669 6.900 3.873 4.324 2.9942 0.6293 1.5840 + 93ILE CB 8670 6.957 3.916 4.526 0.5091 -0.5086 -0.2695 + 93ILE HB 8671 6.901 3.884 4.616 0.4596 -1.1534 -0.5273 + 93ILE CG2 8672 7.073 3.817 4.501 0.3433 -0.1140 -0.6511 + 93ILE HG21 8673 7.108 3.826 4.396 -1.0597 -0.7517 -1.1914 + 93ILE HG22 8674 7.046 3.710 4.507 2.1660 -0.6111 -0.8994 + 93ILE HG23 8675 7.157 3.833 4.572 -1.5814 0.0220 1.7144 + 93ILE CG1 8676 7.008 4.064 4.545 -1.1215 -0.6585 0.4742 + 93ILE HG11 8677 7.081 4.071 4.629 -0.8000 1.2843 0.0673 + 93ILE HG12 8678 6.928 4.138 4.564 -1.0250 -0.1579 -0.9678 + 93ILE CD 8679 7.092 4.112 4.411 0.2868 -0.2313 -0.0414 + 93ILE HD1 8680 7.182 4.050 4.391 1.0980 1.4927 -2.1870 + 93ILE HD2 8681 7.133 4.214 4.428 2.6719 -0.5442 -2.9550 + 93ILE HD3 8682 7.027 4.111 4.321 2.2939 0.6120 -1.5871 + 93ILE C 8683 6.768 3.776 4.442 0.3040 0.7362 0.2756 + 93ILE O 8684 6.783 3.667 4.386 0.7259 0.2219 0.0034 + 94SER N 8685 6.678 3.782 4.543 -0.6094 0.3330 0.1646 + 94SER HN 8686 6.678 3.863 4.602 -2.2483 0.0985 0.5389 + 94SER CA 8687 6.599 3.663 4.572 -0.1911 -0.3365 -1.0209 + 94SER HA 8688 6.610 3.583 4.500 -0.3181 -0.8339 -0.5025 + 94SER CB 8689 6.618 3.614 4.722 0.1281 0.0120 -0.4938 + 94SER HB1 8690 6.727 3.599 4.736 0.3467 2.5448 1.2642 + 94SER HB2 8691 6.563 3.519 4.739 -0.0706 0.4005 1.3249 + 94SER OG 8692 6.569 3.719 4.807 -0.1786 -0.1014 0.4315 + 94SER HG1 8693 6.542 3.684 4.892 -0.5356 1.2902 0.9124 + 94SER C 8694 6.450 3.685 4.555 0.3296 0.4734 0.1736 + 94SER O 8695 6.377 3.589 4.525 0.1595 -0.4439 0.1854 + 95GLY N 8696 6.408 3.811 4.568 0.2070 0.1211 0.5853 + 95GLY HN 8697 6.473 3.886 4.573 2.6078 -1.8881 1.7509 + 95GLY CA 8698 6.264 3.847 4.567 0.5472 0.0385 -0.4776 + 95GLY HA1 8699 6.202 3.760 4.546 1.9510 -0.9910 -0.4950 + 95GLY HA2 8700 6.243 3.934 4.506 2.8330 0.9499 -0.0499 + 95GLY C 8701 6.226 3.890 4.711 0.0927 -0.6214 -0.2239 + 95GLY O 8702 6.112 3.895 4.744 -0.2052 0.1536 -0.3386 + 96GLY N 8703 6.324 3.915 4.801 -0.7188 0.1356 0.4776 + 96GLY HN 8704 6.420 3.905 4.774 0.0317 1.4568 2.4661 + 96GLY CA 8705 6.305 3.955 4.942 -0.1659 -0.0842 -0.1814 + 96GLY HA1 8706 6.307 4.062 4.953 -0.8902 -0.0339 -0.4750 + 96GLY HA2 8707 6.400 3.922 4.981 0.5534 0.7988 -1.1343 + 96GLY C 8708 6.203 3.896 5.025 0.6055 -0.6675 -0.5373 + 96GLY O 8709 6.103 3.964 5.060 -0.2878 0.0605 0.6451 + 97HSD N 8710 6.209 3.765 5.063 0.7853 -0.1643 0.1902 + 97HSD HN 8711 6.274 3.696 5.031 -1.6859 -1.4676 -2.4927 + 97HSD CA 8712 6.104 3.704 5.143 -0.1518 0.3530 0.1461 + 97HSD HA 8713 6.018 3.768 5.131 -0.8649 -0.7249 -0.6509 + 97HSD CB 8714 6.057 3.556 5.100 -0.3655 -0.7489 -0.3972 + 97HSD HB1 8715 5.983 3.524 5.176 -0.9438 -0.0465 -0.6489 + 97HSD HB2 8716 6.146 3.492 5.114 0.7007 0.8052 0.2406 + 97HSD ND1 8717 5.997 3.647 4.862 0.2676 -0.0698 0.2314 + 97HSD HD1 8718 6.042 3.736 4.870 1.1845 -0.4040 -0.9205 + 97HSD CG 8719 6.005 3.544 4.962 -0.4399 0.4846 0.0399 + 97HSD CE1 8720 5.963 3.589 4.746 0.8550 0.9439 -0.1067 + 97HSD HE1 8721 5.957 3.637 4.648 2.1662 0.7521 -0.3011 + 97HSD NE2 8722 5.937 3.459 4.761 0.0652 -0.2044 -0.7252 + 97HSD CD2 8723 5.966 3.434 4.892 -0.2357 -0.5090 0.2935 + 97HSD HD2 8724 5.965 3.332 4.928 -2.9325 -0.6586 0.0019 + 97HSD C 8725 6.124 3.707 5.294 0.6187 -1.1221 0.4229 + 97HSD O 8726 6.037 3.756 5.362 -0.5677 0.3368 0.0402 + 98ILE N 8727 6.238 3.663 5.348 0.3660 0.4687 -0.2178 + 98ILE HN 8728 6.302 3.625 5.281 -0.7494 3.3996 -3.2383 + 98ILE CA 8729 6.278 3.663 5.492 0.1075 -0.0255 0.5843 + 98ILE HA 8730 6.379 3.625 5.487 0.0222 -0.2159 0.2907 + 98ILE CB 8731 6.297 3.810 5.542 0.3011 0.0599 0.5901 + 98ILE HB 8732 6.190 3.841 5.550 0.2190 0.3912 -1.2250 + 98ILE CG2 8733 6.361 3.816 5.680 -0.4970 0.2638 0.2062 + 98ILE HG21 8734 6.461 3.768 5.681 -0.8438 -0.4776 -0.0490 + 98ILE HG22 8735 6.299 3.759 5.752 -0.9877 0.0743 -0.3524 + 98ILE HG23 8736 6.365 3.921 5.715 -0.1749 -0.0403 1.1040 + 98ILE CG1 8737 6.368 3.904 5.442 -0.9524 0.0245 0.1444 + 98ILE HG11 8738 6.386 4.000 5.496 0.8634 -0.8286 1.1433 + 98ILE HG12 8739 6.301 3.921 5.355 -0.7635 0.3688 0.0661 + 98ILE CD 8740 6.499 3.845 5.379 -0.3523 0.2809 -0.4695 + 98ILE HD1 8741 6.479 3.798 5.280 0.3601 -0.2434 -0.3702 + 98ILE HD2 8742 6.551 3.778 5.450 -0.9625 0.0357 -0.2424 + 98ILE HD3 8743 6.562 3.936 5.371 0.0545 0.2931 1.9630 + 98ILE C 8744 6.198 3.575 5.581 -0.7267 0.2525 0.3418 + 98ILE O 8745 6.219 3.530 5.690 -0.7258 -0.1315 -0.2519 + 99ASN N 8746 6.077 3.539 5.537 -0.3308 0.5783 -0.3493 + 99ASN HN 8747 6.055 3.572 5.446 -0.4094 0.6608 -0.3008 + 99ASN CA 8748 5.974 3.473 5.611 -0.8068 -0.0982 0.1872 + 99ASN HA 8749 6.008 3.443 5.709 0.7902 -1.8553 -0.8487 + 99ASN CB 8750 5.864 3.588 5.627 0.2664 -0.9001 -0.4017 + 99ASN HB1 8751 5.830 3.620 5.526 -0.8450 0.0392 0.2383 + 99ASN HB2 8752 5.902 3.677 5.683 -1.8511 -0.0469 -0.1964 + 99ASN CG 8753 5.733 3.553 5.700 0.5549 0.0496 0.3315 + 99ASN OD1 8754 5.708 3.440 5.730 -0.1406 -0.2454 0.0743 + 99ASN ND2 8755 5.639 3.648 5.727 -0.4739 -0.1093 -0.2734 + 99ASN HD21 8756 5.554 3.625 5.774 -2.3094 2.0770 -2.2217 + 99ASN HD22 8757 5.646 3.733 5.675 -0.9872 -0.4686 -0.9463 + 99ASN C 8758 5.915 3.347 5.537 0.2286 -0.5984 -0.2045 + 99ASN O 8759 5.847 3.372 5.436 -0.1437 -0.3581 -0.3540 + 100PRO N 8760 5.918 3.231 5.597 -0.3083 0.3054 0.0040 + 100PRO CD 8761 6.010 3.202 5.706 -0.1195 0.4069 -0.8932 + 100PRO HD1 8762 5.967 3.244 5.799 0.2269 1.3606 -1.1602 + 100PRO HD2 8763 6.109 3.251 5.699 0.8949 -1.6557 -2.1996 + 100PRO CA 8764 5.850 3.108 5.558 -0.3927 -0.2997 1.2493 + 100PRO HA 8765 5.905 3.064 5.476 0.4732 2.5083 0.1833 + 100PRO CB 8766 5.872 3.017 5.672 0.2781 0.2817 0.3916 + 100PRO HB1 8767 5.859 2.914 5.631 0.5546 1.0734 -1.8287 + 100PRO HB2 8768 5.790 3.030 5.746 -1.0378 1.5195 -1.2186 + 100PRO CG 8769 6.016 3.050 5.722 0.8859 -0.2041 -0.0089 + 100PRO HG1 8770 6.034 3.007 5.823 0.9165 -1.0243 -0.3547 + 100PRO HG2 8771 6.092 3.011 5.652 2.2309 0.9212 0.7768 + 100PRO C 8772 5.708 3.128 5.508 -0.2193 1.1963 -0.1482 + 100PRO O 8773 5.677 3.066 5.410 0.3191 -0.0989 0.0337 + 101ALA N 8774 5.619 3.201 5.575 0.8435 0.0232 1.0417 + 101ALA HN 8775 5.646 3.249 5.658 -0.8703 0.8280 1.1786 + 101ALA CA 8776 5.479 3.240 5.544 -0.0143 -0.6790 0.5211 + 101ALA HA 8777 5.417 3.151 5.535 0.0200 -0.6834 0.3354 + 101ALA CB 8778 5.425 3.318 5.660 0.2924 -0.0139 0.1648 + 101ALA HB1 8779 5.406 3.262 5.754 1.2765 1.3206 1.2062 + 101ALA HB2 8780 5.326 3.357 5.627 0.5588 0.3420 -0.2313 + 101ALA HB3 8781 5.489 3.403 5.691 0.8407 -0.1734 -0.5306 + 101ALA C 8782 5.470 3.323 5.409 -0.0312 -0.1255 -0.1134 + 101ALA O 8783 5.375 3.305 5.336 0.0133 0.4195 0.5855 + 102VAL N 8784 5.558 3.424 5.381 0.1488 0.0133 -0.1142 + 102VAL HN 8785 5.639 3.443 5.437 0.9772 0.0693 -1.2860 + 102VAL CA 8786 5.565 3.480 5.252 -0.1560 0.0688 0.3317 + 102VAL HA 8787 5.474 3.530 5.221 0.5081 0.7839 -0.5454 + 102VAL CB 8788 5.653 3.605 5.242 0.5294 -1.3156 -0.0181 + 102VAL HB 8789 5.756 3.575 5.273 0.4436 -1.3208 0.2644 + 102VAL CG1 8790 5.656 3.654 5.096 0.0265 0.7548 0.0589 + 102VAL HG11 8791 5.555 3.687 5.063 -1.0000 -0.8424 1.4019 + 102VAL HG12 8792 5.690 3.578 5.023 -1.6584 -1.7974 1.7659 + 102VAL HG13 8793 5.719 3.745 5.094 1.4435 -0.2060 0.0396 + 102VAL CG2 8794 5.599 3.714 5.339 -0.3026 -0.1052 0.2543 + 102VAL HG21 8795 5.685 3.754 5.397 1.9889 -0.0714 -2.8939 + 102VAL HG22 8796 5.526 3.683 5.416 1.6897 0.8767 2.6612 + 102VAL HG23 8797 5.550 3.794 5.280 0.8703 1.0083 0.7423 + 102VAL C 8798 5.595 3.389 5.135 0.0959 0.0201 0.5262 + 102VAL O 8799 5.521 3.386 5.035 -0.1846 -0.4405 0.2332 + 103THR N 8800 5.697 3.304 5.152 0.2434 0.2365 -0.8887 + 103THR HN 8801 5.744 3.316 5.239 -2.9476 1.2845 0.8458 + 103THR CA 8802 5.729 3.193 5.080 -0.1152 0.1205 -0.2587 + 103THR HA 8803 5.754 3.228 4.981 0.5705 0.7770 0.1355 + 103THR CB 8804 5.858 3.125 5.128 -0.0042 0.4027 -0.6803 + 103THR HB 8805 5.835 3.065 5.218 2.5561 0.2825 -0.0209 + 103THR OG1 8806 5.960 3.215 5.176 -0.2410 -0.0519 0.1231 + 103THR HG1 8807 5.998 3.177 5.256 -1.8888 1.9967 2.0121 + 103THR CG2 8808 5.918 3.032 5.024 0.3211 -0.3934 -0.1418 + 103THR HG21 8809 5.934 3.086 4.928 -3.6352 1.1973 -0.0934 + 103THR HG22 8810 5.851 2.944 5.006 0.5646 -0.8244 0.9435 + 103THR HG23 8811 6.015 2.991 5.058 0.5999 0.5802 0.2631 + 103THR C 8812 5.614 3.092 5.058 -0.7099 0.5359 -0.2554 + 103THR O 8813 5.593 3.048 4.948 0.1505 -0.1060 0.6290 + 104PHE N 8814 5.551 3.051 5.165 0.2945 -0.1917 0.0829 + 104PHE HN 8815 5.571 3.076 5.259 -1.0255 -0.0090 0.3299 + 104PHE CA 8816 5.430 2.962 5.153 0.1091 -0.1640 -0.0114 + 104PHE HA 8817 5.459 2.869 5.105 1.6187 -1.3939 2.9825 + 104PHE CB 8818 5.377 2.931 5.295 -0.0400 -0.3559 0.5429 + 104PHE HB1 8819 5.353 3.031 5.335 0.8760 -1.1805 3.3406 + 104PHE HB2 8820 5.463 2.890 5.352 -0.6454 -3.2197 -0.4029 + 104PHE CG 8821 5.267 2.820 5.303 0.6512 -0.3267 0.0257 + 104PHE CD1 8822 5.295 2.685 5.281 -0.1184 -0.4163 0.0839 + 104PHE HD1 8823 5.397 2.652 5.267 -0.0387 -0.7714 1.3797 + 104PHE CE1 8824 5.199 2.584 5.293 -0.1075 -0.3184 0.2358 + 104PHE HE1 8825 5.237 2.485 5.274 -0.6035 -1.0643 2.8041 + 104PHE CZ 8826 5.072 2.620 5.336 0.4887 -0.0621 0.5343 + 104PHE HZ 8827 4.985 2.556 5.332 -1.1251 2.0409 -0.6831 + 104PHE CD2 8828 5.141 2.855 5.341 0.1308 -0.1116 -0.4893 + 104PHE HD2 8829 5.113 2.956 5.366 -1.6458 -0.2701 -1.6827 + 104PHE CE2 8830 5.039 2.756 5.352 0.2101 -0.8281 -0.1742 + 104PHE HE2 8831 4.938 2.774 5.387 0.0009 -0.0875 -1.1265 + 104PHE C 8832 5.322 3.042 5.072 -0.0403 0.5721 0.1565 + 104PHE O 8833 5.264 2.978 4.980 0.3165 -0.1910 0.5910 + 105GLY N 8834 5.296 3.170 5.102 0.0872 0.1172 0.3358 + 105GLY HN 8835 5.357 3.211 5.169 0.8394 1.3657 -1.0662 + 105GLY CA 8836 5.202 3.257 5.024 -0.5157 -0.1319 -0.6947 + 105GLY HA1 8837 5.203 3.358 5.062 -1.6161 0.4268 -2.0827 + 105GLY HA2 8838 5.102 3.217 5.032 -0.2251 -0.6258 0.8397 + 105GLY C 8839 5.228 3.260 4.873 -0.7169 -0.4189 -0.2560 + 105GLY O 8840 5.144 3.232 4.789 -0.6040 -0.2054 -0.1222 + 106LEU N 8841 5.355 3.298 4.832 0.2311 -0.4148 0.9375 + 106LEU HN 8842 5.426 3.323 4.898 -1.4673 2.6545 1.8131 + 106LEU CA 8843 5.384 3.305 4.693 -0.4769 -0.4498 -0.0934 + 106LEU HA 8844 5.294 3.336 4.641 -0.9154 -1.9654 -0.2906 + 106LEU CB 8845 5.498 3.407 4.662 -0.9957 0.2778 0.2623 + 106LEU HB1 8846 5.513 3.407 4.552 -2.4393 -1.5252 0.0338 + 106LEU HB2 8847 5.591 3.368 4.709 -0.5826 -0.7336 -1.3405 + 106LEU CG 8848 5.469 3.559 4.686 -0.2504 0.2812 -0.4231 + 106LEU HG 8849 5.423 3.557 4.787 0.2337 1.5613 -0.1560 + 106LEU CD1 8850 5.599 3.627 4.697 -0.2117 -0.1078 0.5999 + 106LEU HD11 8851 5.656 3.609 4.604 -0.9858 1.8444 -0.3190 + 106LEU HD12 8852 5.662 3.581 4.776 1.2350 2.2808 0.9577 + 106LEU HD13 8853 5.587 3.736 4.717 -0.3554 -0.0878 0.4066 + 106LEU CD2 8854 5.376 3.631 4.592 0.7698 0.1739 -0.1270 + 106LEU HD21 8855 5.283 3.577 4.561 1.1276 -0.6508 0.2194 + 106LEU HD22 8856 5.437 3.654 4.502 -1.2246 -2.2342 -2.2485 + 106LEU HD23 8857 5.342 3.724 4.643 -1.0302 -0.5327 0.0516 + 106LEU C 8858 5.415 3.169 4.633 -0.0526 0.3869 -0.2376 + 106LEU O 8859 5.402 3.154 4.512 0.1752 -0.2960 0.7408 + 107LEU N 8860 5.449 3.061 4.710 -0.7241 -0.0041 -0.2286 + 107LEU HN 8861 5.473 3.072 4.806 -2.6046 0.9616 0.1571 + 107LEU CA 8862 5.447 2.925 4.651 -0.3429 -0.4973 -0.3415 + 107LEU HA 8863 5.516 2.924 4.568 -0.2056 1.9593 -0.3225 + 107LEU CB 8864 5.501 2.825 4.758 -0.4832 0.1042 -1.1273 + 107LEU HB1 8865 5.440 2.857 4.846 1.2588 1.4579 -0.3641 + 107LEU HB2 8866 5.611 2.833 4.772 -0.6562 1.5770 -0.4266 + 107LEU CG 8867 5.467 2.679 4.747 0.7403 -0.6448 0.5352 + 107LEU HG 8868 5.356 2.667 4.738 0.9324 -3.3496 0.9900 + 107LEU CD1 8869 5.530 2.621 4.616 -0.7235 -0.1236 -0.4570 + 107LEU HD11 8870 5.494 2.679 4.529 -1.0305 0.2285 -0.1015 + 107LEU HD12 8871 5.496 2.515 4.614 1.9194 -1.1407 1.9640 + 107LEU HD13 8872 5.640 2.631 4.622 -0.9521 2.7597 0.3296 + 107LEU CD2 8873 5.523 2.608 4.872 -0.8928 -0.5380 0.0603 + 107LEU HD21 8874 5.634 2.616 4.867 -0.9746 0.9277 0.1831 + 107LEU HD22 8875 5.497 2.500 4.880 -1.9279 -0.4433 -1.4730 + 107LEU HD23 8876 5.498 2.665 4.964 0.2292 -2.2749 1.5089 + 107LEU C 8877 5.313 2.885 4.592 0.7743 -0.2879 -0.9378 + 107LEU O 8878 5.300 2.840 4.479 -1.0908 -0.0497 -0.0396 + 108LEU N 8879 5.208 2.912 4.682 -0.0766 -0.0008 0.0044 + 108LEU HN 8880 5.241 2.944 4.771 2.7234 -1.5874 -0.3429 + 108LEU CA 8881 5.070 2.868 4.665 0.2025 0.5952 0.0838 + 108LEU HA 8882 5.069 2.781 4.601 3.0310 1.5011 -1.3625 + 108LEU CB 8883 5.010 2.833 4.802 -0.3959 0.5578 -0.1752 + 108LEU HB1 8884 4.903 2.801 4.792 -0.8140 0.6956 2.8693 + 108LEU HB2 8885 5.015 2.924 4.865 2.1948 0.5155 -0.2385 + 108LEU CG 8886 5.073 2.714 4.885 -0.3013 0.0672 -0.7855 + 108LEU HG 8887 5.184 2.722 4.890 -0.3449 2.0813 -1.8918 + 108LEU CD1 8888 4.999 2.701 5.020 0.4259 -0.1199 0.2772 + 108LEU HD11 8889 5.014 2.788 5.087 -1.2929 -0.6083 1.3698 + 108LEU HD12 8890 5.040 2.613 5.075 -0.2497 -0.2398 0.5981 + 108LEU HD13 8891 4.891 2.696 4.995 0.3160 -1.0269 0.8661 + 108LEU CD2 8892 5.048 2.582 4.812 0.3892 0.1188 0.0966 + 108LEU HD21 8893 5.082 2.498 4.877 -0.1488 -0.2454 -0.0880 + 108LEU HD22 8894 5.107 2.573 4.718 0.0799 -2.3823 0.0707 + 108LEU HD23 8895 4.938 2.567 4.801 0.2954 -0.8478 1.9988 + 108LEU C 8896 4.989 2.971 4.582 0.0114 -0.1716 0.0011 + 108LEU O 8897 4.883 2.942 4.529 0.8912 -0.3732 0.4303 + 109ALA N 8898 5.046 3.095 4.557 0.1956 -0.6595 0.2219 + 109ALA HN 8899 5.126 3.132 4.604 0.9846 -0.6163 -1.1002 + 109ALA CA 8900 5.005 3.182 4.441 -0.5650 0.7355 -0.4436 + 109ALA HA 8901 4.905 3.149 4.415 0.3001 -1.0525 -1.6586 + 109ALA CB 8902 5.011 3.336 4.491 0.6341 0.3310 -1.1977 + 109ALA HB1 8903 4.969 3.409 4.419 1.0832 1.4898 -0.3208 + 109ALA HB2 8904 5.116 3.370 4.504 -0.3606 3.1314 0.0627 + 109ALA HB3 8905 4.960 3.351 4.588 0.0048 -0.2905 -1.4204 + 109ALA C 8906 5.082 3.151 4.313 0.4535 0.0472 -0.5955 + 109ALA O 8907 5.059 3.223 4.216 -0.4772 0.2829 0.1905 + 110ARG N 8908 5.159 3.044 4.305 0.1609 0.4390 0.1928 + 110ARG HN 8909 5.172 2.987 4.386 -1.7334 0.7048 0.7262 + 110ARG CA 8910 5.227 2.987 4.192 -0.4900 -0.5580 -0.5639 + 110ARG HA 8911 5.273 2.897 4.229 0.5083 0.2555 0.2281 + 110ARG CB 8912 5.125 2.942 4.083 0.1782 -0.4470 0.3834 + 110ARG HB1 8913 5.181 2.893 4.000 0.5829 -0.2512 0.5389 + 110ARG HB2 8914 5.079 3.032 4.038 2.1966 0.6880 0.4847 + 110ARG CG 8915 5.024 2.833 4.123 -0.1554 0.0338 0.2458 + 110ARG HG1 8916 4.940 2.873 4.184 -1.1915 0.2843 -1.2916 + 110ARG HG2 8917 5.071 2.759 4.193 -2.1109 0.1304 1.7501 + 110ARG CD 8918 4.958 2.768 4.003 -0.3562 -0.1354 -0.4463 + 110ARG HD1 8919 4.910 2.844 3.937 -0.8884 1.5720 1.7671 + 110ARG HD2 8920 4.870 2.709 4.037 0.2110 0.9705 3.4606 + 110ARG NE 8921 5.061 2.684 3.925 0.4384 0.4794 -0.1079 + 110ARG HE 8922 5.159 2.682 3.944 0.1683 -1.3260 1.4185 + 110ARG CZ 8923 5.024 2.590 3.847 0.2118 0.6772 0.9409 + 110ARG NH1 8924 5.109 2.501 3.796 0.3980 -0.7016 0.2658 + 110ARG HH11 8925 5.204 2.527 3.777 -0.3359 0.0843 -3.0437 + 110ARG HH12 8926 5.068 2.420 3.753 -3.2791 1.1413 -0.1068 + 110ARG NH2 8927 4.894 2.561 3.836 -0.7195 0.3362 0.6699 + 110ARG HH21 8928 4.817 2.613 3.873 -0.6887 1.0188 -0.1958 + 110ARG HH22 8929 4.883 2.463 3.821 0.5767 0.1912 0.5158 + 110ARG C 8930 5.346 3.072 4.135 -0.1671 0.0176 -0.4692 + 110ARG O 8931 5.391 3.051 4.024 0.1625 -0.0420 0.0196 + 111LYS N 8932 5.390 3.180 4.203 0.4890 0.1329 0.0817 + 111LYS HN 8933 5.346 3.207 4.288 0.7343 -0.3011 0.3513 + 111LYS CA 8934 5.503 3.262 4.156 -0.4589 0.0670 -0.8212 + 111LYS HA 8935 5.506 3.267 4.048 -1.3213 0.3129 -0.8365 + 111LYS CB 8936 5.504 3.410 4.207 -0.4640 -0.5705 0.7642 + 111LYS HB1 8937 5.556 3.469 4.129 -2.3968 -0.3230 -0.4210 + 111LYS HB2 8938 5.545 3.413 4.310 3.0478 -0.6602 -0.4975 + 111LYS CG 8939 5.366 3.486 4.195 0.7450 0.2391 -0.5406 + 111LYS HG1 8940 5.378 3.596 4.209 -1.1272 0.4817 -0.5989 + 111LYS HG2 8941 5.297 3.458 4.278 2.2081 -2.5042 -0.1605 + 111LYS CD 8942 5.287 3.464 4.069 0.6210 -0.6076 0.6965 + 111LYS HD1 8943 5.257 3.357 4.068 -0.6970 -0.2720 -1.1958 + 111LYS HD2 8944 5.366 3.474 3.992 0.5455 -0.2673 0.6637 + 111LYS CE 8945 5.164 3.551 4.059 0.5369 0.3098 -0.5710 + 111LYS HE1 8946 5.181 3.647 4.112 -0.5414 0.4596 -0.4739 + 111LYS HE2 8947 5.079 3.491 4.098 1.1516 0.0769 0.4661 + 111LYS NZ 8948 5.139 3.586 3.922 -0.1954 -0.1652 0.3018 + 111LYS HZ1 8949 5.047 3.636 3.925 0.0549 0.2644 1.4920 + 111LYS HZ2 8950 5.138 3.500 3.864 0.4163 -0.0804 0.1567 + 111LYS HZ3 8951 5.206 3.652 3.879 -2.2295 1.6838 -0.2172 + 111LYS C 8952 5.638 3.200 4.204 0.3682 0.5016 0.9905 + 111LYS O 8953 5.739 3.232 4.140 0.2622 -0.1442 0.5408 + 112VAL N 8954 5.640 3.110 4.309 -0.0631 -0.1852 -0.0485 + 112VAL HN 8955 5.558 3.099 4.364 -0.0466 -0.9735 -0.1635 + 112VAL CA 8956 5.760 3.052 4.361 -0.1175 0.1623 -0.0794 + 112VAL HA 8957 5.848 3.077 4.303 0.2190 -0.1099 0.3066 + 112VAL CB 8958 5.785 3.085 4.507 0.3162 0.8679 0.3676 + 112VAL HB 8959 5.709 3.043 4.576 0.7383 0.2173 0.4575 + 112VAL CG1 8960 5.923 3.047 4.556 0.5132 -0.2281 -0.0167 + 112VAL HG11 8961 5.955 3.069 4.660 0.2753 -0.3146 0.0752 + 112VAL HG12 8962 6.006 3.083 4.491 0.3377 0.1903 -0.0120 + 112VAL HG13 8963 5.929 2.936 4.558 -0.7620 -0.2972 0.6732 + 112VAL CG2 8964 5.776 3.237 4.530 -0.0300 0.8643 0.2077 + 112VAL HG21 8965 5.863 3.290 4.485 1.2389 1.4617 3.1121 + 112VAL HG22 8966 5.766 3.257 4.639 1.7221 0.0501 0.5421 + 112VAL HG23 8967 5.683 3.277 4.484 -1.1761 -0.9948 0.7872 + 112VAL C 8968 5.756 2.898 4.344 0.9493 -0.2800 0.0292 + 112VAL O 8969 5.649 2.840 4.369 0.1878 -1.0172 -0.6124 + 113SER N 8970 5.854 2.825 4.288 -0.3392 -0.6911 -0.4980 + 113SER HN 8971 5.935 2.873 4.255 -1.2158 0.7764 -0.5939 + 113SER CA 8972 5.864 2.674 4.279 0.1441 -0.5899 -0.6909 + 113SER HA 8973 5.766 2.649 4.239 -1.3819 2.4844 0.7680 + 113SER CB 8974 5.964 2.629 4.177 -0.6216 -0.3082 -0.5525 + 113SER HB1 8975 5.953 2.694 4.087 2.1616 0.3892 -0.4933 + 113SER HB2 8976 5.950 2.522 4.152 1.5663 -0.8990 0.4781 + 113SER OG 8977 6.102 2.648 4.213 -0.6141 -0.3274 0.3637 + 113SER HG1 8978 6.149 2.661 4.130 -0.1009 -2.1624 0.3352 + 113SER C 8979 5.873 2.605 4.419 0.5138 0.3254 0.6276 + 113SER O 8980 5.898 2.671 4.520 -0.4998 -0.6574 0.2544 + 114LEU N 8981 5.844 2.478 4.425 -0.3906 0.3166 -0.0259 + 114LEU HN 8982 5.805 2.429 4.347 -0.3661 1.0261 -0.4913 + 114LEU CA 8983 5.871 2.401 4.554 0.0137 -0.6360 0.8532 + 114LEU HA 8984 5.818 2.468 4.620 -1.6658 -1.1930 0.1262 + 114LEU CB 8985 5.813 2.260 4.542 -0.4578 -0.0185 -0.2461 + 114LEU HB1 8986 5.866 2.195 4.468 1.0154 1.5295 -0.5952 + 114LEU HB2 8987 5.708 2.270 4.508 -0.5571 0.6126 0.2440 + 114LEU CG 8988 5.814 2.179 4.674 0.6637 -1.0209 -0.3144 + 114LEU HG 8989 5.917 2.139 4.685 0.5943 -0.6837 2.0109 + 114LEU CD1 8990 5.773 2.258 4.800 -0.4722 0.3317 0.0787 + 114LEU HD11 8991 5.677 2.312 4.788 0.0777 0.9370 -2.2476 + 114LEU HD12 8992 5.853 2.333 4.815 -0.0827 -0.3951 1.8451 + 114LEU HD13 8993 5.768 2.186 4.884 1.1494 -0.0587 -0.1295 + 114LEU CD2 8994 5.727 2.049 4.654 -0.0551 -1.0225 0.1132 + 114LEU HD21 8995 5.735 1.976 4.736 -2.3528 -0.6886 0.7004 + 114LEU HD22 8996 5.765 1.992 4.566 1.2049 -0.2870 0.1570 + 114LEU HD23 8997 5.621 2.076 4.639 -0.1014 0.4730 2.5927 + 114LEU C 8998 6.018 2.385 4.594 -0.4981 -0.1759 0.0982 + 114LEU O 8999 6.055 2.402 4.709 0.3062 0.3729 -0.2348 + 115ILE N 9000 6.103 2.364 4.491 -0.3483 -0.4534 -0.2863 + 115ILE HN 9001 6.071 2.366 4.396 -0.2812 0.6046 -0.3019 + 115ILE CA 9002 6.251 2.361 4.509 0.3133 0.2689 -0.9673 + 115ILE HA 9003 6.264 2.290 4.589 -2.8810 1.8761 1.2154 + 115ILE CB 9004 6.317 2.311 4.386 0.3751 0.2407 -0.1978 + 115ILE HB 9005 6.262 2.364 4.306 -0.4399 0.7598 0.6781 + 115ILE CG2 9006 6.461 2.356 4.374 -0.8657 -0.6197 0.7056 + 115ILE HG21 9007 6.517 2.312 4.458 2.3304 2.6629 0.5291 + 115ILE HG22 9008 6.480 2.465 4.368 -1.5716 -0.5385 -0.3259 + 115ILE HG23 9009 6.502 2.326 4.275 -2.4119 3.5165 -1.4607 + 115ILE CG1 9010 6.303 2.151 4.366 -0.0291 -0.0045 -0.2178 + 115ILE HG11 9011 6.358 2.128 4.272 0.6169 -0.9669 0.3736 + 115ILE HG12 9012 6.197 2.118 4.362 0.4065 -1.5574 0.2714 + 115ILE CD 9013 6.371 2.067 4.473 -0.1928 -0.1574 0.9830 + 115ILE HD1 9014 6.477 2.099 4.485 0.1671 -0.9482 -0.0331 + 115ILE HD2 9015 6.372 1.960 4.446 0.0132 -0.1208 0.8363 + 115ILE HD3 9016 6.307 2.071 4.564 -0.1455 -1.3530 1.0859 + 115ILE C 9017 6.301 2.493 4.553 0.1712 1.4121 0.1486 + 115ILE O 9018 6.380 2.494 4.647 -0.4248 -0.1406 -0.1996 + 116ARG N 9019 6.256 2.604 4.489 0.4963 0.0112 -0.0924 + 116ARG HN 9020 6.221 2.598 4.396 -0.9991 -0.7123 0.4857 + 116ARG CA 9021 6.291 2.736 4.549 0.8211 0.2295 0.3519 + 116ARG HA 9022 6.397 2.736 4.572 0.6470 1.3556 1.1749 + 116ARG CB 9023 6.268 2.846 4.439 0.0111 -0.2592 -0.0407 + 116ARG HB1 9024 6.162 2.833 4.408 0.2095 -1.4512 -0.2686 + 116ARG HB2 9025 6.336 2.815 4.357 0.4955 -0.0356 0.2753 + 116ARG CG 9026 6.306 2.989 4.493 0.1508 0.2642 0.2618 + 116ARG HG1 9027 6.410 2.965 4.525 0.4200 -2.7730 -2.4040 + 116ARG HG2 9028 6.228 3.017 4.567 -0.9919 1.0248 -1.1987 + 116ARG CD 9029 6.296 3.097 4.381 0.5510 0.3171 -0.4312 + 116ARG HD1 9030 6.299 3.198 4.426 0.2321 1.5646 -3.0173 + 116ARG HD2 9031 6.197 3.085 4.331 0.7698 -1.5592 -0.4907 + 116ARG NE 9032 6.409 3.067 4.283 0.4729 0.2493 -0.5928 + 116ARG HE 9033 6.393 2.982 4.233 -2.0648 -0.1776 0.7832 + 116ARG CZ 9034 6.490 3.149 4.220 0.1670 0.8195 0.3038 + 116ARG NH1 9035 6.505 3.268 4.258 -0.0076 0.2409 -0.0703 + 116ARG HH11 9036 6.489 3.283 4.356 -2.1804 0.1094 -0.3617 + 116ARG HH12 9037 6.529 3.334 4.186 0.4964 0.6450 0.4553 + 116ARG NH2 9038 6.531 3.113 4.102 0.0258 0.3187 -0.0202 + 116ARG HH21 9039 6.594 3.175 4.055 -0.7456 0.9602 -0.2162 + 116ARG HH22 9040 6.498 3.028 4.059 -2.2538 0.7273 0.8039 + 116ARG C 9041 6.236 2.767 4.680 0.0475 -0.2651 0.3455 + 116ARG O 9042 6.306 2.820 4.767 -0.1054 -0.2016 0.6977 + 117ALA N 9043 6.109 2.737 4.705 -0.1526 0.5853 -0.2700 + 117ALA HN 9044 6.062 2.698 4.626 1.1723 -0.8416 -0.3870 + 117ALA CA 9045 6.045 2.756 4.831 0.3478 -0.4545 0.3654 + 117ALA HA 9046 6.062 2.857 4.865 -0.9391 -0.2909 0.5571 + 117ALA CB 9047 5.896 2.714 4.812 0.2204 0.1490 0.1608 + 117ALA HB1 9048 5.840 2.707 4.907 0.9140 0.3940 0.5982 + 117ALA HB2 9049 5.894 2.614 4.764 0.5605 -0.7835 1.9852 + 117ALA HB3 9050 5.852 2.783 4.737 0.0792 -0.9014 -0.7418 + 117ALA C 9051 6.113 2.679 4.942 0.0966 0.2638 -0.3509 + 117ALA O 9052 6.154 2.740 5.039 0.4697 -0.9401 0.5123 + 118VAL N 9053 6.139 2.547 4.928 0.3947 -0.0653 0.3623 + 118VAL HN 9054 6.113 2.509 4.840 0.3924 1.1266 -0.1728 + 118VAL CA 9055 6.197 2.458 5.028 -0.8240 -0.5712 0.1377 + 118VAL HA 9056 6.152 2.479 5.124 0.1518 0.3353 0.4257 + 118VAL CB 9057 6.182 2.312 4.991 0.8209 0.1042 0.7115 + 118VAL HB 9058 6.184 2.301 4.881 0.6840 0.5625 0.6608 + 118VAL CG1 9059 6.295 2.226 5.055 0.3087 0.4966 0.2024 + 118VAL HG11 9060 6.304 2.234 5.166 0.2706 -1.7911 0.4037 + 118VAL HG12 9061 6.392 2.242 5.004 0.7629 0.1226 0.9394 + 118VAL HG13 9062 6.280 2.118 5.037 0.5498 0.7859 -2.0877 + 118VAL CG2 9063 6.036 2.275 5.041 0.3718 0.5725 0.2329 + 118VAL HG21 9064 6.026 2.260 5.151 3.2143 0.0167 0.4984 + 118VAL HG22 9065 6.000 2.178 5.000 1.0968 0.8144 -0.9998 + 118VAL HG23 9066 5.982 2.362 4.999 -0.1910 0.3368 0.4500 + 118VAL C 9067 6.333 2.508 5.067 0.4326 0.2605 -0.8815 + 118VAL O 9068 6.368 2.522 5.187 0.5488 0.2426 0.3180 + 119GLY N 9069 6.414 2.535 4.964 -0.2090 0.5038 0.3378 + 119GLY HN 9070 6.394 2.508 4.870 0.8914 -0.0049 0.2227 + 119GLY CA 9071 6.544 2.592 4.989 -0.1876 -0.7845 -0.6691 + 119GLY HA1 9072 6.583 2.611 4.890 -1.7597 1.0283 -1.0000 + 119GLY HA2 9073 6.617 2.527 5.035 0.6252 -0.3418 -1.3001 + 119GLY C 9074 6.544 2.726 5.059 0.0657 0.1638 -0.3007 + 119GLY O 9075 6.624 2.747 5.150 -0.2106 0.1228 0.2016 + 120TYR N 9076 6.459 2.813 5.003 -0.2168 -1.1044 -0.6066 + 120TYR HN 9077 6.399 2.800 4.925 -1.6571 -0.1857 0.2972 + 120TYR CA 9078 6.431 2.944 5.064 0.8800 -0.0754 0.4495 + 120TYR HA 9079 6.518 3.007 5.067 -0.3519 1.7921 -0.7974 + 120TYR CB 9080 6.316 3.021 4.983 0.3491 -0.0684 -0.2733 + 120TYR HB1 9081 6.259 3.092 5.048 -0.1227 -1.7860 1.2858 + 120TYR HB2 9082 6.236 2.960 4.935 0.6222 -0.1980 -0.5648 + 120TYR CG 9083 6.369 3.101 4.877 0.0517 0.4062 0.3553 + 120TYR CD1 9084 6.486 3.065 4.799 0.1365 0.6793 -0.1904 + 120TYR HD1 9085 6.547 2.980 4.826 -0.6677 0.7301 2.0502 + 120TYR CE1 9086 6.527 3.142 4.691 0.2606 -0.4621 -0.6611 + 120TYR HE1 9087 6.615 3.105 4.640 1.4690 -0.5391 1.3338 + 120TYR CZ 9088 6.460 3.261 4.658 0.1027 0.3745 -0.6149 + 120TYR OH 9089 6.502 3.334 4.549 -0.3571 -0.4060 0.6695 + 120TYR HH 9090 6.467 3.423 4.559 -1.2591 -0.8133 1.1971 + 120TYR CD2 9091 6.312 3.226 4.838 0.1216 -0.4439 0.1323 + 120TYR HD2 9092 6.217 3.258 4.880 0.7267 2.7211 -0.6334 + 120TYR CE2 9093 6.352 3.307 4.732 -0.0352 -0.8053 0.2128 + 120TYR HE2 9094 6.301 3.395 4.698 -0.9043 -2.1030 -2.0423 + 120TYR C 9095 6.378 2.934 5.203 0.4699 0.1729 -0.2252 + 120TYR O 9096 6.432 3.005 5.286 -0.2561 -0.0996 -0.2488 + 121MET N 9097 6.287 2.841 5.239 -0.6243 0.3546 -0.3506 + 121MET HN 9098 6.249 2.778 5.172 -1.9551 -0.7014 1.3004 + 121MET CA 9099 6.240 2.824 5.379 -0.5677 -0.4474 -0.1817 + 121MET HA 9100 6.200 2.922 5.403 0.2274 -0.0025 -0.6277 + 121MET CB 9101 6.121 2.723 5.393 -0.1637 -0.0783 -0.5990 + 121MET HB1 9102 6.101 2.711 5.502 0.6239 -2.7429 -0.6738 + 121MET HB2 9103 6.155 2.623 5.358 -0.5290 -0.3427 -0.2173 + 121MET CG 9104 6.004 2.786 5.321 -0.3054 -0.6711 -0.4941 + 121MET HG1 9105 6.027 2.788 5.212 -1.2976 -4.2626 -0.8941 + 121MET HG2 9106 5.998 2.894 5.344 -1.6205 -0.3642 -2.1032 + 121MET SD 9107 5.847 2.709 5.360 -0.2191 -0.0991 0.3423 + 121MET CE 9108 5.835 2.615 5.205 0.2204 0.1417 -0.0783 + 121MET HE1 9109 5.737 2.563 5.206 0.6486 -0.6865 1.0506 + 121MET HE2 9110 5.924 2.549 5.197 0.8344 1.1581 -2.9529 + 121MET HE3 9111 5.841 2.684 5.118 2.8210 -1.1152 -1.0058 + 121MET C 9112 6.349 2.782 5.476 -0.4079 -0.3196 0.5491 + 121MET O 9113 6.365 2.832 5.593 0.1675 -0.1216 1.0569 + 122VAL N 9114 6.433 2.687 5.431 -0.1878 0.3130 0.1691 + 122VAL HN 9115 6.433 2.664 5.334 -1.6676 1.2336 -0.0853 + 122VAL CA 9116 6.537 2.635 5.509 0.1774 0.9462 -0.8854 + 122VAL HA 9117 6.490 2.598 5.599 -0.6320 0.7218 -1.3763 + 122VAL CB 9118 6.595 2.508 5.446 -0.1147 0.1062 -0.7508 + 122VAL HB 9119 6.614 2.528 5.338 -0.7755 1.4715 -0.6272 + 122VAL CG1 9120 6.723 2.468 5.516 0.0555 -0.2818 -0.5658 + 122VAL HG11 9121 6.802 2.541 5.487 -0.8363 1.1260 0.3754 + 122VAL HG12 9122 6.755 2.368 5.481 -0.0893 -1.4263 2.3447 + 122VAL HG13 9123 6.711 2.469 5.626 0.2033 2.2716 -0.5111 + 122VAL CG2 9124 6.509 2.381 5.459 0.3931 0.7249 -0.2905 + 122VAL HG21 9125 6.505 2.346 5.565 2.5585 -2.0429 -0.9997 + 122VAL HG22 9126 6.555 2.300 5.399 0.0113 0.6100 -0.4311 + 122VAL HG23 9127 6.406 2.388 5.417 1.1207 0.6531 -2.1642 + 122VAL C 9128 6.640 2.741 5.543 -0.0093 0.5171 0.1934 + 122VAL O 9129 6.681 2.758 5.657 0.3591 0.2499 -0.2382 + 123ALA N 9130 6.682 2.829 5.448 0.0330 0.3092 0.1048 + 123ALA HN 9131 6.632 2.822 5.362 -1.6914 -0.1774 1.0913 + 123ALA CA 9132 6.785 2.934 5.453 -0.3912 0.2705 -0.2403 + 123ALA HA 9133 6.877 2.888 5.485 -0.5809 0.1496 0.1364 + 123ALA CB 9134 6.809 3.001 5.316 -0.4961 0.5806 -0.6818 + 123ALA HB1 9135 6.712 3.030 5.271 -1.3385 0.1721 0.7821 + 123ALA HB2 9136 6.862 2.924 5.256 -0.2133 1.0230 -0.9947 + 123ALA HB3 9137 6.881 3.085 5.324 2.2015 -1.6933 0.6638 + 123ALA C 9138 6.741 3.038 5.549 -0.0787 -0.3182 -0.7976 + 123ALA O 9139 6.819 3.088 5.630 -0.3533 0.0437 -0.3223 + 124GLN N 9140 6.614 3.075 5.546 0.7481 0.2662 0.6460 + 124GLN HN 9141 6.553 3.020 5.490 2.0607 1.0786 -1.7155 + 124GLN CA 9142 6.551 3.174 5.636 0.4324 0.1871 0.0907 + 124GLN HA 9143 6.603 3.269 5.629 0.4036 0.1247 -1.0358 + 124GLN CB 9144 6.408 3.194 5.584 0.5163 0.2324 -0.4480 + 124GLN HB1 9145 6.351 3.259 5.655 1.3871 -0.5681 1.0454 + 124GLN HB2 9146 6.344 3.102 5.587 0.6147 0.1356 -1.2453 + 124GLN CG 9147 6.402 3.257 5.446 -0.1073 -0.2629 -0.3483 + 124GLN HG1 9148 6.478 3.223 5.372 0.1947 0.7379 -0.5154 + 124GLN HG2 9149 6.416 3.366 5.461 1.4743 -0.5673 0.6989 + 124GLN CD 9150 6.261 3.241 5.389 0.4445 0.2100 0.1323 + 124GLN OE1 9151 6.180 3.156 5.430 0.5883 0.1972 -0.1071 + 124GLN NE2 9152 6.224 3.323 5.287 0.5482 -0.1307 -0.2251 + 124GLN HE21 9153 6.292 3.387 5.253 0.8733 -0.0323 0.5846 + 124GLN HE22 9154 6.132 3.309 5.251 0.2021 -0.7213 0.8259 + 124GLN C 9155 6.567 3.129 5.781 -0.0042 -0.3266 0.2503 + 124GLN O 9156 6.627 3.200 5.863 0.4667 -0.3759 -0.6485 + 125CYS N 9157 6.515 3.004 5.809 -0.0118 -0.1820 0.0613 + 125CYS HN 9158 6.466 2.947 5.743 -0.4407 -0.4275 0.5793 + 125CYS CA 9159 6.541 2.938 5.936 0.9755 0.7922 -0.4732 + 125CYS HA 9160 6.498 2.999 6.013 2.5830 -0.8014 1.8054 + 125CYS CB 9161 6.466 2.806 5.942 -0.0287 -0.2529 -0.2857 + 125CYS HB1 9162 6.481 2.761 6.042 0.0462 1.2513 0.4045 + 125CYS HB2 9163 6.500 2.735 5.863 -0.4505 0.7359 -1.3842 + 125CYS SG 9164 6.281 2.833 5.937 0.0021 -0.0193 0.1715 + 125CYS HG1 9165 6.261 2.845 5.806 -2.1712 0.9252 0.5608 + 125CYS C 9166 6.684 2.919 5.978 -0.5146 0.2303 -0.8739 + 125CYS O 9167 6.706 2.946 6.091 0.3178 -0.1727 0.0338 + 126LEU N 9168 6.777 2.881 5.893 0.0959 0.4857 -0.5235 + 126LEU HN 9169 6.749 2.851 5.802 -2.6049 -0.3985 0.4875 + 126LEU CA 9170 6.917 2.871 5.948 0.7302 0.2550 0.4367 + 126LEU HA 9171 6.915 2.820 6.043 -2.2080 -0.1796 0.2431 + 126LEU CB 9172 6.990 2.780 5.842 0.3870 0.2377 0.4447 + 126LEU HB1 9173 7.088 2.768 5.892 0.3150 -1.5096 0.2079 + 126LEU HB2 9174 6.998 2.838 5.747 1.2104 -0.0496 0.3354 + 126LEU CG 9175 6.936 2.636 5.827 -0.5261 0.0322 -0.4086 + 126LEU HG 9176 6.829 2.638 5.800 -0.6169 1.7952 -0.0375 + 126LEU CD1 9177 7.025 2.555 5.724 0.2111 0.4093 0.0163 + 126LEU HD11 9178 6.989 2.451 5.709 1.3743 0.3413 -3.0362 + 126LEU HD12 9179 7.130 2.542 5.758 -0.0509 0.1680 0.7487 + 126LEU HD13 9180 7.018 2.610 5.628 -1.6947 0.7953 0.3291 + 126LEU CD2 9181 6.943 2.559 5.961 0.8503 -0.1534 -1.6857 + 126LEU HD21 9182 6.844 2.565 6.012 2.5804 1.7381 1.8502 + 126LEU HD22 9183 7.017 2.606 6.029 -1.6715 1.1061 0.3907 + 126LEU HD23 9184 6.975 2.453 5.948 -1.3463 -0.9189 -1.2709 + 126LEU C 9185 6.987 3.002 5.968 -0.6375 0.5907 0.5940 + 126LEU O 9186 7.069 3.015 6.059 -0.7215 0.5455 -0.9364 + 127GLY N 9187 6.949 3.105 5.888 0.4757 0.1645 -1.1076 + 127GLY HN 9188 6.888 3.084 5.812 0.1488 -1.7024 -0.3879 + 127GLY CA 9189 6.987 3.246 5.897 0.0365 -0.0244 -0.2701 + 127GLY HA1 9190 6.934 3.291 5.815 -0.5529 0.7676 0.5175 + 127GLY HA2 9191 7.094 3.254 5.893 0.3185 -2.8268 -0.1622 + 127GLY C 9192 6.944 3.312 6.031 0.5596 -0.1842 0.6803 + 127GLY O 9193 7.023 3.363 6.113 0.3227 0.5830 0.4181 + 128ALA N 9194 6.816 3.292 6.061 0.0677 -0.5772 -0.0617 + 128ALA HN 9195 6.771 3.227 5.999 -1.1660 -0.0638 0.2634 + 128ALA CA 9196 6.754 3.326 6.183 0.2562 -0.4820 0.2199 + 128ALA HA 9197 6.762 3.432 6.200 2.0070 -0.5472 -0.0348 + 128ALA CB 9198 6.606 3.290 6.181 0.5565 0.5640 -0.3209 + 128ALA HB1 9199 6.581 3.182 6.186 -1.1146 0.9689 3.2840 + 128ALA HB2 9200 6.561 3.330 6.088 1.7331 -1.1405 -1.6862 + 128ALA HB3 9201 6.559 3.343 6.267 -0.4647 0.4865 -0.8228 + 128ALA C 9202 6.821 3.273 6.307 -0.0639 -0.0159 -0.0598 + 128ALA O 9203 6.837 3.338 6.404 0.4642 0.2393 0.2975 + 129VAL N 9204 6.865 3.141 6.309 -0.7712 0.4021 0.0129 + 129VAL HN 9205 6.847 3.088 6.227 0.4715 -0.9290 0.5489 + 129VAL CA 9206 6.942 3.072 6.416 0.3339 0.2676 -0.0602 + 129VAL HA 9207 6.889 3.085 6.509 -0.2944 0.4539 -0.4354 + 129VAL CB 9208 6.950 2.915 6.388 -0.7193 0.5299 -0.9634 + 129VAL HB 9209 6.990 2.902 6.286 -1.3672 1.7731 -1.3944 + 129VAL CG1 9210 7.032 2.835 6.495 0.1874 -0.2072 -0.1890 + 129VAL HG11 9211 6.987 2.826 6.597 0.8400 0.0850 0.1351 + 129VAL HG12 9212 7.139 2.862 6.503 0.4095 -0.8672 -0.8121 + 129VAL HG13 9213 7.031 2.734 6.448 0.1542 0.0005 -0.6376 + 129VAL CG2 9214 6.812 2.847 6.395 0.0464 -0.3224 0.0497 + 129VAL HG21 9215 6.822 2.739 6.372 -0.7653 -0.6648 1.2017 + 129VAL HG22 9216 6.739 2.885 6.320 -1.1108 -1.9088 0.3170 + 129VAL HG23 9217 6.751 2.844 6.488 0.7278 -1.4095 0.4757 + 129VAL C 9218 7.075 3.132 6.443 0.1171 0.0015 0.0117 + 129VAL O 9219 7.122 3.159 6.555 0.2576 0.1241 0.2623 + 130CYS N 9220 7.157 3.157 6.337 -0.5615 -0.5671 0.0504 + 130CYS HN 9221 7.127 3.129 6.246 -0.4777 0.3758 -0.2686 + 130CYS CA 9222 7.287 3.221 6.343 -0.3254 -0.8343 -0.7123 + 130CYS HA 9223 7.336 3.161 6.419 -0.4886 0.1119 0.1661 + 130CYS CB 9224 7.362 3.224 6.205 0.4575 0.0183 0.5453 + 130CYS HB1 9225 7.454 3.286 6.203 0.0443 0.7602 2.5292 + 130CYS HB2 9226 7.289 3.278 6.141 0.4778 -1.1059 -0.4573 + 130CYS SG 9227 7.385 3.062 6.117 -0.0029 0.1604 -0.3728 + 130CYS HG1 9228 7.262 3.046 6.070 0.6401 -1.0560 -1.7311 + 130CYS C 9229 7.280 3.362 6.388 -0.5604 0.0860 0.2145 + 130CYS O 9230 7.351 3.408 6.478 -0.4650 -0.5337 -0.0048 + 131GLY N 9231 7.179 3.441 6.343 0.5368 0.4895 -0.4500 + 131GLY HN 9232 7.117 3.405 6.274 2.0774 1.3461 -2.4203 + 131GLY CA 9233 7.169 3.582 6.384 -0.2665 -0.4157 0.0352 + 131GLY HA1 9234 7.080 3.631 6.346 0.4742 1.2671 0.3602 + 131GLY HA2 9235 7.248 3.647 6.351 -1.0908 0.3209 -0.5576 + 131GLY C 9236 7.145 3.601 6.531 0.1065 0.4154 0.5399 + 131GLY O 9237 7.205 3.683 6.596 0.3613 -0.0240 0.1802 + 132VAL N 9238 7.058 3.509 6.580 0.0565 -0.0628 -0.5335 + 132VAL HN 9239 7.004 3.439 6.533 -3.9911 1.5034 1.2591 + 132VAL CA 9240 7.027 3.501 6.722 0.7164 -0.4919 0.0046 + 132VAL HA 9241 7.003 3.601 6.756 1.6084 -0.8010 1.6574 + 132VAL CB 9242 6.909 3.415 6.777 -0.3730 -0.0487 0.1028 + 132VAL HB 9243 6.923 3.308 6.753 0.9895 0.4964 -1.7900 + 132VAL CG1 9244 6.906 3.435 6.934 0.6153 -0.2009 -0.3228 + 132VAL HG11 9245 6.910 3.544 6.956 -1.1225 -0.4160 1.3141 + 132VAL HG12 9246 6.992 3.389 6.986 0.4667 0.6474 0.7086 + 132VAL HG13 9247 6.809 3.398 6.972 0.8001 0.5887 0.9746 + 132VAL CG2 9248 6.771 3.456 6.717 -0.1386 0.2649 -1.2439 + 132VAL HG21 9249 6.693 3.429 6.791 0.3932 1.5970 -0.1435 + 132VAL HG22 9250 6.756 3.415 6.615 0.1629 0.3385 -1.3207 + 132VAL HG23 9251 6.756 3.566 6.724 -1.6331 -0.0531 2.2161 + 132VAL C 9252 7.159 3.465 6.802 0.1687 -0.3856 -0.2979 + 132VAL O 9253 7.197 3.527 6.901 0.2647 -0.9639 0.0005 + 133GLY N 9254 7.239 3.363 6.758 0.4582 0.2257 0.6344 + 133GLY HN 9255 7.221 3.320 6.670 0.4195 -0.0424 0.7729 + 133GLY CA 9256 7.366 3.319 6.816 0.2874 0.1536 0.1611 + 133GLY HA1 9257 7.402 3.243 6.747 -1.7066 -1.3243 0.6413 + 133GLY HA2 9258 7.353 3.270 6.911 -1.8972 -0.8636 -0.5747 + 133GLY C 9259 7.464 3.420 6.826 -0.0299 0.2847 -0.5833 + 133GLY O 9260 7.526 3.427 6.935 0.4438 -0.6997 -0.3166 + 134LEU N 9261 7.486 3.505 6.728 -0.1084 0.3645 0.0249 + 134LEU HN 9262 7.437 3.490 6.643 -1.1420 -1.9662 0.9544 + 134LEU CA 9263 7.572 3.618 6.737 0.2878 0.6573 0.6479 + 134LEU HA 9264 7.671 3.579 6.753 -0.2300 -1.2307 -0.5061 + 134LEU CB 9265 7.565 3.686 6.597 0.0197 0.6510 -1.0924 + 134LEU HB1 9266 7.462 3.724 6.581 0.0421 1.1485 -0.1007 + 134LEU HB2 9267 7.590 3.604 6.526 2.9034 0.2810 0.2095 + 134LEU CG 9268 7.659 3.807 6.570 -0.5006 0.1163 0.1593 + 134LEU HG 9269 7.630 3.897 6.628 -2.0966 -1.5179 2.0289 + 134LEU CD1 9270 7.804 3.771 6.611 -0.5586 0.4800 -0.6577 + 134LEU HD11 9271 7.846 3.681 6.560 1.4613 0.3182 1.1332 + 134LEU HD12 9272 7.804 3.760 6.722 -2.4385 -0.0920 -0.6870 + 134LEU HD13 9273 7.870 3.859 6.595 -0.7619 1.1521 1.7402 + 134LEU CD2 9274 7.656 3.844 6.422 0.5889 -0.0320 -0.0307 + 134LEU HD21 9275 7.723 3.769 6.375 0.9468 -1.3828 2.4713 + 134LEU HD22 9276 7.702 3.944 6.405 0.6347 0.0765 0.7322 + 134LEU HD23 9277 7.554 3.832 6.379 -0.0139 0.9825 1.0714 + 134LEU C 9278 7.546 3.719 6.847 0.3985 -0.4755 0.0622 + 134LEU O 9279 7.632 3.766 6.919 0.0064 0.5661 -0.1729 + 135VAL N 9280 7.418 3.742 6.872 0.0945 -0.5367 0.3686 + 135VAL HN 9281 7.348 3.703 6.812 -0.3102 0.2841 0.3057 + 135VAL CA 9282 7.370 3.817 6.991 -0.0908 0.5836 0.7252 + 135VAL HA 9283 7.415 3.915 6.999 -0.3525 0.7836 -0.1969 + 135VAL CB 9284 7.223 3.850 6.987 0.0388 -0.5833 0.5093 + 135VAL HB 9285 7.156 3.763 6.969 0.1399 -1.1779 2.6721 + 135VAL CG1 9286 7.192 3.948 7.100 -0.2193 -0.1538 0.0275 + 135VAL HG11 9287 7.271 4.021 7.129 -0.1252 -0.5592 0.8236 + 135VAL HG12 9288 7.185 3.881 7.188 0.1761 0.4194 0.5083 + 135VAL HG13 9289 7.092 3.996 7.087 -0.6050 -1.0478 -0.3576 + 135VAL CG2 9290 7.195 3.929 6.860 -0.1791 -0.1111 0.1349 + 135VAL HG21 9291 7.090 3.963 6.849 -0.3022 -0.1645 1.0749 + 135VAL HG22 9292 7.218 3.872 6.767 0.4207 -0.0621 0.2517 + 135VAL HG23 9293 7.263 4.016 6.855 -1.3828 0.8390 -0.4220 + 135VAL C 9294 7.401 3.745 7.118 0.9329 -0.5403 -0.2976 + 135VAL O 9295 7.460 3.801 7.204 -0.6532 -0.3399 0.1507 + 136LYS N 9296 7.376 3.614 7.125 0.6677 0.0094 -0.1190 + 136LYS HN 9297 7.322 3.567 7.057 1.4985 0.3029 -1.0053 + 136LYS CA 9298 7.436 3.523 7.228 -0.8401 0.1123 -0.7336 + 136LYS HA 9299 7.406 3.551 7.328 1.7692 -0.6332 0.3337 + 136LYS CB 9300 7.383 3.377 7.227 0.9632 -0.7680 -0.7688 + 136LYS HB1 9301 7.422 3.341 7.129 -0.7321 -1.0804 -1.3751 + 136LYS HB2 9302 7.273 3.392 7.226 1.2286 1.6692 0.6478 + 136LYS CG 9303 7.431 3.270 7.336 0.2929 -0.2003 0.2238 + 136LYS HG1 9304 7.352 3.200 7.370 -0.5447 0.9414 0.6814 + 136LYS HG2 9305 7.470 3.317 7.429 -1.2954 -0.3354 0.9840 + 136LYS CD 9306 7.552 3.195 7.288 -0.2989 -0.1776 0.3979 + 136LYS HD1 9307 7.636 3.265 7.268 -0.5950 0.3485 0.9380 + 136LYS HD2 9308 7.519 3.148 7.193 -0.5269 -0.5062 0.6359 + 136LYS CE 9309 7.606 3.087 7.380 -0.1260 -0.1568 -0.1208 + 136LYS HE1 9310 7.644 3.134 7.473 -0.5398 0.5280 -0.2923 + 136LYS HE2 9311 7.696 3.042 7.332 0.5865 1.1586 -0.0514 + 136LYS NZ 9312 7.507 2.981 7.416 0.1325 -0.1531 -0.6311 + 136LYS HZ1 9313 7.426 3.017 7.471 0.4314 1.5681 -1.2368 + 136LYS HZ2 9314 7.563 2.925 7.484 -0.0022 -1.3213 -1.4541 + 136LYS HZ3 9315 7.483 2.921 7.335 -2.2490 -0.8298 0.4943 + 136LYS C 9316 7.588 3.531 7.243 0.2761 -0.1734 -0.3410 + 136LYS O 9317 7.629 3.566 7.350 0.3325 0.4938 -0.6330 + 137ALA N 9318 7.672 3.519 7.138 -0.2074 0.9388 0.6731 + 137ALA HN 9319 7.635 3.494 7.049 -0.3352 1.8505 0.4633 + 137ALA CA 9320 7.810 3.519 7.156 0.2951 -0.1143 -0.2029 + 137ALA HA 9321 7.823 3.445 7.233 0.3296 0.6294 0.5200 + 137ALA CB 9322 7.892 3.475 7.024 0.4395 -0.4177 0.1972 + 137ALA HB1 9323 7.848 3.523 6.934 0.9404 -1.5435 -0.6718 + 137ALA HB2 9324 7.876 3.366 7.008 -0.1969 -0.5578 1.6191 + 137ALA HB3 9325 7.996 3.512 7.021 -0.0206 1.0239 1.1686 + 137ALA C 9326 7.878 3.650 7.210 0.2792 0.1749 0.5410 + 137ALA O 9327 7.977 3.645 7.280 -0.3586 0.0761 -0.0829 + 138PHE N 9328 7.824 3.765 7.163 0.0791 -0.2116 0.7831 + 138PHE HN 9329 7.749 3.764 7.097 1.5603 2.6990 -1.1449 + 138PHE CA 9330 7.854 3.889 7.229 0.4169 0.7598 1.5003 + 138PHE HA 9331 7.961 3.900 7.230 0.3725 1.3866 0.5676 + 138PHE CB 9332 7.793 4.013 7.149 -0.5902 -0.4236 -0.4569 + 138PHE HB1 9333 7.820 4.103 7.208 1.0759 -0.6988 -0.7694 + 138PHE HB2 9334 7.682 4.005 7.153 -0.6737 0.2349 4.0510 + 138PHE CG 9335 7.834 4.040 7.013 0.1340 0.3062 -0.5167 + 138PHE CD1 9336 7.764 4.134 6.930 -0.1180 -0.1148 -0.3438 + 138PHE HD1 9337 7.686 4.190 6.981 -1.6281 -1.7052 -0.8035 + 138PHE CE1 9338 7.786 4.154 6.795 -0.3021 0.1344 0.1682 + 138PHE HE1 9339 7.732 4.236 6.751 -0.4398 0.1715 0.4049 + 138PHE CZ 9340 7.895 4.093 6.744 -0.0208 -0.2791 0.1643 + 138PHE HZ 9341 7.922 4.126 6.645 0.1502 -2.0900 -0.4419 + 138PHE CD2 9342 7.936 3.969 6.954 -0.1345 0.4861 0.0412 + 138PHE HD2 9343 7.993 3.889 7.000 -1.2841 -0.5145 -0.2068 + 138PHE CE2 9344 7.967 3.994 6.814 0.1031 0.0180 -0.4385 + 138PHE HE2 9345 8.044 3.935 6.767 -0.0067 0.3913 -1.1002 + 138PHE C 9346 7.804 3.898 7.371 0.4032 -0.8181 -0.2997 + 138PHE O 9347 7.875 3.930 7.471 0.0719 0.7263 -0.2520 + 139MET N 9348 7.674 3.858 7.388 0.4613 -0.0724 -0.5622 + 139MET HN 9349 7.618 3.814 7.318 0.0829 -0.2983 -0.1239 + 139MET CA 9350 7.596 3.899 7.504 0.2250 -0.6022 -0.3091 + 139MET HA 9351 7.671 3.948 7.566 0.3686 -1.2731 0.0555 + 139MET CB 9352 7.485 4.007 7.464 -0.2007 0.0034 1.2701 + 139MET HB1 9353 7.439 4.049 7.556 1.7077 0.2516 2.1623 + 139MET HB2 9354 7.407 3.963 7.398 0.3068 -0.6493 1.1006 + 139MET CG 9355 7.536 4.135 7.393 0.6176 -0.3644 -0.3692 + 139MET HG1 9356 7.519 4.116 7.285 -0.2265 -1.7737 -0.0101 + 139MET HG2 9357 7.642 4.151 7.424 0.6391 -1.1103 -0.0554 + 139MET SD 9358 7.436 4.289 7.430 0.2815 -0.1895 -0.1970 + 139MET CE 9359 7.314 4.283 7.301 -0.6942 -0.4337 0.0701 + 139MET HE1 9360 7.232 4.356 7.316 -0.6530 -0.8225 2.7179 + 139MET HE2 9361 7.261 4.186 7.308 -2.7849 0.7784 2.6035 + 139MET HE3 9362 7.355 4.303 7.200 1.1764 -0.4441 0.7843 + 139MET C 9363 7.549 3.792 7.604 0.0842 -0.3016 -0.6170 + 139MET O 9364 7.450 3.814 7.675 -0.3684 0.0291 -0.0996 + 140LYS N 9365 7.617 3.674 7.606 0.5468 0.0566 0.2911 + 140LYS HN 9366 7.693 3.658 7.543 0.2559 -0.7849 0.1514 + 140LYS CA 9367 7.592 3.560 7.693 0.1757 -0.1017 -0.2837 + 140LYS HA 9368 7.525 3.501 7.632 -0.4233 1.0645 -0.7762 + 140LYS CB 9369 7.712 3.471 7.715 -0.1480 0.8211 0.2978 + 140LYS HB1 9370 7.689 3.389 7.787 0.3457 1.0850 0.7672 + 140LYS HB2 9371 7.795 3.536 7.753 1.0155 0.2818 -1.2171 + 140LYS CG 9372 7.768 3.409 7.591 0.0772 -0.0933 -0.0660 + 140LYS HG1 9373 7.775 3.493 7.518 -0.7228 0.5243 0.5438 + 140LYS HG2 9374 7.692 3.347 7.538 0.8437 0.3986 -1.8362 + 140LYS CD 9375 7.890 3.315 7.609 0.1770 -0.1542 -0.3362 + 140LYS HD1 9376 7.978 3.377 7.632 1.3828 -1.4724 -1.2158 + 140LYS HD2 9377 7.918 3.277 7.509 -0.5512 0.4928 -0.7940 + 140LYS CE 9378 7.866 3.197 7.703 0.6345 -0.3190 0.3534 + 140LYS HE1 9379 7.775 3.140 7.675 1.2025 -1.5354 0.9326 + 140LYS HE2 9380 7.859 3.237 7.806 2.6523 0.8193 0.0855 + 140LYS NZ 9381 7.988 3.113 7.702 0.5622 -0.0145 -0.7864 + 140LYS HZ1 9382 8.075 3.160 7.736 1.6830 -2.7535 0.4802 + 140LYS HZ2 9383 8.010 3.082 7.605 2.2777 2.7915 -1.3944 + 140LYS HZ3 9384 7.984 3.034 7.770 1.9061 0.7080 0.1743 + 140LYS C 9385 7.508 3.579 7.821 -0.2000 -0.4943 -1.1809 + 140LYS O 9386 7.395 3.537 7.823 -0.7564 -0.4329 -0.4290 + 141PRO N 9387 7.549 3.647 7.928 0.2336 0.4897 0.1005 + 141PRO CD 9388 7.684 3.706 7.958 0.2139 0.6980 0.1319 + 141PRO HD1 9389 7.713 3.779 7.879 -1.7980 0.7868 -0.5710 + 141PRO HD2 9390 7.752 3.618 7.967 -0.8682 -0.2379 -0.5327 + 141PRO CA 9391 7.463 3.632 8.054 -0.5039 0.4008 -0.0386 + 141PRO HA 9392 7.438 3.529 8.074 1.8919 0.0069 1.2938 + 141PRO CB 9393 7.567 3.676 8.162 0.8116 -0.4308 0.7700 + 141PRO HB1 9394 7.631 3.588 8.184 0.3502 -0.9475 0.1073 + 141PRO HB2 9395 7.527 3.723 8.254 1.2201 2.0232 -0.2253 + 141PRO CG 9396 7.664 3.774 8.092 0.0983 -0.2642 0.5109 + 141PRO HG1 9397 7.615 3.873 8.086 1.6244 0.4949 0.2459 + 141PRO HG2 9398 7.751 3.782 8.160 -1.2242 2.0106 2.0634 + 141PRO C 9399 7.340 3.708 8.041 -0.2399 0.5875 0.1448 + 141PRO O 9400 7.231 3.669 8.089 -0.0637 0.4059 -0.3904 + 142TYR N 9401 7.341 3.821 7.967 0.0005 -0.0132 -0.1801 + 142TYR HN 9402 7.432 3.858 7.951 -0.1880 0.4761 -0.1518 + 142TYR CA 9403 7.227 3.906 7.935 -0.8030 0.5849 0.7692 + 142TYR HA 9404 7.177 3.934 8.027 -1.8513 3.4568 -0.5807 + 142TYR CB 9405 7.284 4.029 7.870 0.3580 -0.0014 0.4320 + 142TYR HB1 9406 7.213 4.113 7.853 0.7830 1.2104 3.8774 + 142TYR HB2 9407 7.317 4.005 7.766 -0.6172 0.9186 -0.1085 + 142TYR CG 9408 7.396 4.085 7.942 -0.2711 -0.9657 0.3808 + 142TYR CD1 9409 7.400 4.097 8.077 -0.0526 0.3644 0.0419 + 142TYR HD1 9410 7.317 4.071 8.142 0.6797 2.5394 1.9567 + 142TYR CE1 9411 7.520 4.132 8.145 0.5663 0.1734 -0.1348 + 142TYR HE1 9412 7.523 4.127 8.253 1.3492 0.3831 -0.1422 + 142TYR CZ 9413 7.633 4.166 8.073 -0.8566 -0.3501 -0.1870 + 142TYR OH 9414 7.759 4.182 8.137 -0.6770 0.0202 -0.2016 + 142TYR HH 9415 7.829 4.161 8.075 -1.5462 0.0364 -1.2328 + 142TYR CD2 9416 7.508 4.124 7.869 -0.1232 -0.0215 0.2540 + 142TYR HD2 9417 7.509 4.121 7.761 1.6166 -1.4626 0.2452 + 142TYR CE2 9418 7.625 4.165 7.935 -0.6947 -0.6593 0.1724 + 142TYR HE2 9419 7.708 4.197 7.874 0.0178 -1.6235 0.6105 + 142TYR C 9420 7.118 3.836 7.849 -0.5128 -0.5091 0.6852 + 142TYR O 9421 7.002 3.838 7.872 -0.4146 -0.6114 0.9472 + 143TYR N 9422 7.163 3.769 7.742 0.2117 0.3249 -0.2451 + 143TYR HN 9423 7.260 3.773 7.719 0.2023 0.5408 -0.2501 + 143TYR CA 9424 7.089 3.673 7.658 0.0613 0.1773 0.8063 + 143TYR HA 9425 7.010 3.733 7.616 -0.6953 -0.2478 1.5931 + 143TYR CB 9426 7.185 3.629 7.540 0.1110 -0.1029 -0.0134 + 143TYR HB1 9427 7.276 3.586 7.586 0.2414 0.4216 0.2270 + 143TYR HB2 9428 7.203 3.728 7.493 -0.2732 -1.1887 -2.5807 + 143TYR CG 9429 7.115 3.538 7.446 1.1960 -0.3246 0.1687 + 143TYR CD1 9430 7.041 3.593 7.343 0.0164 0.0466 -0.1605 + 143TYR HD1 9431 7.044 3.700 7.325 0.8589 -0.4194 -3.4544 + 143TYR CE1 9432 6.960 3.516 7.256 1.3163 -0.2973 -0.1508 + 143TYR HE1 9433 6.902 3.560 7.177 3.8466 -1.9364 -3.1513 + 143TYR CZ 9434 6.940 3.384 7.292 -0.1166 0.4145 -0.0345 + 143TYR OH 9435 6.831 3.306 7.251 -0.9523 -0.1470 0.5557 + 143TYR HH 9436 6.767 3.367 7.214 -0.7234 0.5072 1.2038 + 143TYR CD2 9437 7.100 3.401 7.471 0.4737 0.4840 -0.0744 + 143TYR HD2 9438 7.149 3.352 7.554 0.2275 1.8516 0.9260 + 143TYR CE2 9439 7.015 3.320 7.388 0.2157 0.2978 -0.0144 + 143TYR HE2 9440 7.000 3.215 7.404 1.4201 0.0373 -0.4282 + 143TYR C 9441 7.020 3.563 7.735 -0.2549 -0.0353 -0.0340 + 143TYR O 9442 6.903 3.536 7.719 0.0676 0.4855 -0.1658 + 144ASN N 9443 7.095 3.496 7.823 -0.3599 0.2063 0.5573 + 144ASN HN 9444 7.193 3.515 7.828 0.0149 -1.3393 -0.1419 + 144ASN CA 9445 7.035 3.396 7.909 0.2688 0.8881 -0.6190 + 144ASN HA 9446 6.985 3.329 7.841 -0.3690 1.9451 -1.2175 + 144ASN CB 9447 7.135 3.322 8.002 0.1340 0.1420 0.4416 + 144ASN HB1 9448 7.080 3.243 8.058 -0.5700 1.7325 2.1119 + 144ASN HB2 9449 7.169 3.388 8.084 0.3638 -0.4069 0.7922 + 144ASN CG 9450 7.246 3.252 7.933 0.1000 0.5342 0.3260 + 144ASN OD1 9451 7.238 3.216 7.813 -0.2560 0.0058 0.1340 + 144ASN ND2 9452 7.349 3.230 8.016 0.3368 0.0452 -0.9355 + 144ASN HD21 9453 7.317 3.237 8.111 0.3131 1.4675 -1.0282 + 144ASN HD22 9454 7.427 3.175 7.986 0.9819 0.5461 -0.2006 + 144ASN C 9455 6.930 3.444 8.003 -0.6767 -0.0429 0.5885 + 144ASN O 9456 6.825 3.379 8.017 -0.1491 -0.3027 -0.2380 + 145SER N 9457 6.957 3.559 8.066 0.3806 0.6041 0.5450 + 145SER HN 9458 7.044 3.606 8.058 0.1580 0.7188 -2.3857 + 145SER CA 9459 6.878 3.612 8.182 -0.0597 0.5864 0.6233 + 145SER HA 9460 6.829 3.533 8.236 0.3560 -0.6198 -0.6949 + 145SER CB 9461 6.971 3.684 8.281 0.1827 0.1804 -0.6987 + 145SER HB1 9462 7.061 3.623 8.307 -0.3107 0.1360 0.9780 + 145SER HB2 9463 6.921 3.706 8.377 -0.1979 -1.0147 -0.5978 + 145SER OG 9464 7.026 3.809 8.233 -0.1975 -0.1705 0.2565 + 145SER HG1 9465 7.102 3.779 8.183 1.3361 0.4506 2.0721 + 145SER C 9466 6.762 3.705 8.153 -0.3378 -0.1086 0.1818 + 145SER O 9467 6.683 3.741 8.240 -0.3587 0.0547 -0.4130 + 146LEU N 9468 6.738 3.728 8.022 0.1833 -0.5887 -0.4943 + 146LEU HN 9469 6.805 3.703 7.953 -1.3521 -0.7278 -2.0198 + 146LEU CA 9470 6.627 3.804 7.970 -0.2665 -0.3698 -1.2632 + 146LEU HA 9471 6.562 3.833 8.051 0.4837 0.1260 -0.8200 + 146LEU CB 9472 6.684 3.923 7.898 0.3354 -0.0028 0.0995 + 146LEU HB1 9473 6.605 3.989 7.855 -2.2419 -3.9559 -1.7961 + 146LEU HB2 9474 6.744 3.895 7.808 -0.1068 1.6757 -0.7578 + 146LEU CG 9475 6.772 4.015 7.982 -1.0207 -0.5028 0.2905 + 146LEU HG 9476 6.857 3.960 8.027 0.1005 0.3174 -0.7531 + 146LEU CD1 9477 6.837 4.119 7.883 -0.6043 -0.3244 -0.4652 + 146LEU HD11 9478 6.900 4.179 7.953 -2.0243 -1.5039 1.9783 + 146LEU HD12 9479 6.767 4.202 7.861 0.0543 0.1688 -0.7223 + 146LEU HD13 9480 6.900 4.086 7.797 2.3610 1.0971 1.0053 + 146LEU CD2 9481 6.694 4.073 8.102 -0.6697 -0.5010 -0.1612 + 146LEU HD21 9482 6.772 4.139 8.146 -0.7043 0.3794 -1.3640 + 146LEU HD22 9483 6.670 3.994 8.177 0.0783 -0.8275 -0.2544 + 146LEU HD23 9484 6.605 4.124 8.060 0.6373 0.9208 -1.3437 + 146LEU C 9485 6.551 3.722 7.871 0.4286 0.1542 0.3017 + 146LEU O 9486 6.465 3.776 7.801 0.2509 -0.4549 0.3219 + 147GLY N 9487 6.589 3.590 7.854 0.2743 -0.0076 -0.0281 + 147GLY HN 9488 6.662 3.553 7.911 0.2561 -0.5392 -0.3414 + 147GLY CA 9489 6.523 3.492 7.768 0.2485 0.1554 -0.3132 + 147GLY HA1 9490 6.417 3.504 7.783 0.3832 0.7667 0.1863 + 147GLY HA2 9491 6.562 3.395 7.793 0.1796 -0.2880 -1.8364 + 147GLY C 9492 6.538 3.509 7.619 0.3381 0.3735 0.1965 + 147GLY O 9493 6.448 3.489 7.542 0.3260 0.1027 -0.1028 + 148GLY N 9494 6.649 3.549 7.567 0.2635 -0.1077 0.0905 + 148GLY HN 9495 6.726 3.585 7.619 0.4662 1.0451 -0.9672 + 148GLY CA 9496 6.683 3.548 7.425 -0.2651 0.6767 0.2312 + 148GLY HA1 9497 6.723 3.448 7.413 -0.9306 0.4516 -0.1629 + 148GLY HA2 9498 6.768 3.614 7.421 0.0447 0.2896 0.4172 + 148GLY C 9499 6.596 3.585 7.309 -0.5313 0.1637 -0.6476 + 148GLY O 9500 6.615 3.522 7.205 -0.4733 -0.0790 0.1500 + 149GLY N 9501 6.508 3.680 7.324 0.2633 0.6871 -0.3440 + 149GLY HN 9502 6.494 3.716 7.416 -1.8311 -0.0229 -0.3353 + 149GLY CA 9503 6.397 3.717 7.233 0.0570 0.2537 -0.6848 + 149GLY HA1 9504 6.442 3.750 7.141 2.8528 -0.6044 0.2541 + 149GLY HA2 9505 6.344 3.799 7.281 0.4843 0.2524 -0.1938 + 149GLY C 9506 6.305 3.614 7.195 0.1195 -0.2410 -0.5876 + 149GLY O 9507 6.263 3.603 7.085 0.9336 0.4107 0.0311 + 150ALA N 9508 6.256 3.531 7.291 0.0576 -0.2695 0.2479 + 150ALA HN 9509 6.289 3.546 7.384 -1.4904 -2.2547 1.1891 + 150ALA CA 9510 6.158 3.428 7.269 0.0566 -0.3412 0.0649 + 150ALA HA 9511 6.181 3.360 7.189 2.2049 0.1122 0.2456 + 150ALA CB 9512 6.151 3.337 7.393 0.7743 -0.2911 -0.3546 + 150ALA HB1 9513 6.247 3.281 7.394 0.7327 -0.3676 0.9700 + 150ALA HB2 9514 6.063 3.270 7.401 -0.3198 0.9976 -1.0826 + 150ALA HB3 9515 6.148 3.397 7.487 -2.4769 2.3912 -1.9606 + 150ALA C 9516 6.017 3.483 7.227 -0.9842 0.4504 -0.8063 + 150ALA O 9517 5.981 3.595 7.239 -0.0129 -0.6721 -0.5893 + 151ASN N 9518 5.928 3.389 7.181 -0.4003 0.0592 0.6491 + 151ASN HN 9519 5.960 3.295 7.188 0.3054 0.3495 1.4126 + 151ASN CA 9520 5.789 3.408 7.160 -0.1004 0.2342 0.2445 + 151ASN HA 9521 5.755 3.496 7.213 -0.3654 0.1869 0.1577 + 151ASN CB 9522 5.738 3.430 7.008 -0.3626 -0.3211 -1.2728 + 151ASN HB1 9523 5.628 3.444 7.019 -0.2734 -0.6558 0.1889 + 151ASN HB2 9524 5.743 3.338 6.946 0.4001 -0.7980 -0.5272 + 151ASN CG 9525 5.810 3.541 6.930 -0.1343 -0.0735 0.0213 + 151ASN OD1 9526 5.879 3.525 6.831 -0.5727 -0.2208 -0.5389 + 151ASN ND2 9527 5.768 3.665 6.969 0.2545 -0.8005 0.1343 + 151ASN HD21 9528 5.835 3.736 6.945 0.4433 -1.5224 -1.6587 + 151ASN HD22 9529 5.683 3.671 7.021 0.4040 -0.0098 0.3108 + 151ASN C 9530 5.722 3.292 7.221 -0.2781 0.2152 -0.6566 + 151ASN O 9531 5.765 3.176 7.208 0.7093 0.1152 0.0688 + 152MET N 9532 5.609 3.326 7.290 -0.1413 0.0285 -0.2639 + 152MET HN 9533 5.576 3.420 7.295 -3.9847 -1.1807 0.5814 + 152MET CA 9534 5.532 3.217 7.354 -0.5557 0.2210 0.0262 + 152MET HA 9535 5.519 3.140 7.280 -0.2805 -0.2240 0.4297 + 152MET CB 9536 5.596 3.156 7.491 -0.4941 -0.5409 0.8428 + 152MET HB1 9537 5.694 3.128 7.447 -0.2346 0.4798 0.7485 + 152MET HB2 9538 5.536 3.069 7.525 -0.4743 -0.7814 0.2908 + 152MET CG 9539 5.622 3.250 7.609 -0.3156 0.7531 -0.3047 + 152MET HG1 9540 5.628 3.179 7.694 -1.6584 -0.0619 -0.8571 + 152MET HG2 9541 5.530 3.308 7.633 -1.6014 -1.6401 0.9908 + 152MET SD 9542 5.771 3.344 7.578 -0.0346 0.2362 0.1471 + 152MET CE 9543 5.891 3.208 7.622 -0.0393 0.2559 -0.3301 + 152MET HE1 9544 5.992 3.253 7.612 0.2977 -0.0234 1.4730 + 152MET HE2 9545 5.876 3.124 7.551 -3.5156 0.2597 0.2025 + 152MET HE3 9546 5.868 3.168 7.723 0.8433 -1.3273 -0.7324 + 152MET C 9547 5.404 3.285 7.396 -0.1064 0.8976 0.2687 + 152MET O 9548 5.402 3.413 7.390 -0.2571 -0.1256 -0.3810 + 153VAL N 9549 5.297 3.214 7.433 0.1713 0.3824 -0.6062 + 153VAL HN 9550 5.293 3.114 7.435 0.0014 0.3769 -1.0256 + 153VAL CA 9551 5.173 3.288 7.473 -0.6995 -0.1658 -0.4179 + 153VAL HA 9552 5.149 3.365 7.401 -1.7132 0.5438 0.6476 + 153VAL CB 9553 5.048 3.204 7.487 -1.3028 0.2347 -0.3322 + 153VAL HB 9554 5.047 3.137 7.576 2.0868 0.4711 -0.0007 + 153VAL CG1 9555 4.934 3.305 7.491 0.1226 0.0432 0.4143 + 153VAL HG11 9556 4.941 3.375 7.405 2.5075 1.4813 1.6970 + 153VAL HG12 9557 4.938 3.368 7.582 0.7096 0.1451 0.3216 + 153VAL HG13 9558 4.841 3.245 7.502 -0.1505 0.1865 -0.9025 + 153VAL CG2 9559 5.039 3.119 7.362 0.5652 -0.0807 -0.2349 + 153VAL HG21 9560 4.939 3.072 7.365 1.3089 -1.7148 2.4842 + 153VAL HG22 9561 5.118 3.042 7.369 -0.6114 -1.4646 -1.5210 + 153VAL HG23 9562 5.058 3.182 7.272 -0.5441 -0.3038 -0.6377 + 153VAL C 9563 5.202 3.354 7.611 0.0512 0.4373 -0.4290 + 153VAL O 9564 5.270 3.289 7.694 0.1017 -0.4054 -0.4765 + 154ALA N 9565 5.161 3.480 7.635 0.1713 -0.2439 0.0951 + 154ALA HN 9566 5.131 3.540 7.562 -0.7186 0.2751 0.8652 + 154ALA CA 9567 5.168 3.546 7.762 0.6035 0.5150 0.1848 + 154ALA HA 9568 5.273 3.539 7.787 1.0175 -0.6309 -1.6916 + 154ALA CB 9569 5.123 3.690 7.734 0.6146 0.2622 0.7076 + 154ALA HB1 9570 5.078 3.740 7.822 -3.3437 -1.5025 -0.1050 + 154ALA HB2 9571 5.034 3.681 7.668 -0.2145 0.6008 1.7541 + 154ALA HB3 9572 5.205 3.753 7.693 0.7822 -1.0996 -1.1832 + 154ALA C 9573 5.077 3.486 7.874 -0.3880 0.2695 0.3302 + 154ALA O 9574 4.977 3.422 7.841 -0.3173 0.3745 0.5190 + 155PRO N 9575 5.110 3.498 7.998 -0.3211 -0.0978 -0.3771 + 155PRO CD 9576 5.245 3.537 8.038 -0.6185 -0.5384 0.1645 + 155PRO HD1 9577 5.271 3.635 7.991 -1.0222 0.1302 1.2827 + 155PRO HD2 9578 5.308 3.461 7.988 0.7390 0.4424 0.3038 + 155PRO CA 9579 5.025 3.477 8.121 -0.0725 0.7646 0.4381 + 155PRO HA 9580 5.027 3.372 8.147 0.2136 0.6578 -0.0077 + 155PRO CB 9581 5.105 3.544 8.228 0.1506 0.2998 -0.0957 + 155PRO HB1 9582 5.078 3.520 8.333 -0.2605 1.6949 0.1397 + 155PRO HB2 9583 5.088 3.654 8.233 -0.7099 0.3196 -2.5393 + 155PRO CG 9584 5.252 3.521 8.191 -0.2092 0.3535 0.2040 + 155PRO HG1 9585 5.321 3.590 8.245 0.2283 -1.1971 1.7324 + 155PRO HG2 9586 5.281 3.420 8.225 -2.2285 -0.5615 -0.6634 + 155PRO C 9587 4.879 3.523 8.106 -0.1737 0.2021 -0.1310 + 155PRO O 9588 4.852 3.639 8.074 0.2309 -0.7209 0.1384 + 156GLY N 9589 4.784 3.437 8.146 -0.3005 0.7164 0.0244 + 156GLY HN 9590 4.813 3.344 8.166 -2.6470 0.1524 1.2011 + 156GLY CA 9591 4.636 3.467 8.134 0.0183 -0.5667 0.5925 + 156GLY HA1 9592 4.620 3.556 8.193 2.0415 1.1360 -1.2751 + 156GLY HA2 9593 4.594 3.374 8.169 0.1180 -1.2007 -0.9152 + 156GLY C 9594 4.583 3.508 7.998 -0.5893 0.9551 -0.6793 + 156GLY O 9595 4.495 3.596 7.993 0.2128 -0.6128 -0.2543 + 157TYR N 9596 4.629 3.444 7.885 -0.4427 0.1977 -0.1991 + 157TYR HN 9597 4.695 3.372 7.907 0.5323 0.6778 -1.4192 + 157TYR CA 9598 4.588 3.475 7.745 -0.4834 -1.0038 0.5848 + 157TYR HA 9599 4.490 3.517 7.760 -0.1447 -0.0383 0.1600 + 157TYR CB 9600 4.675 3.579 7.668 0.1578 -0.1071 0.2042 + 157TYR HB1 9601 4.659 3.565 7.559 -1.2081 1.2863 0.1859 + 157TYR HB2 9602 4.782 3.573 7.700 0.6637 2.5404 -0.7500 + 157TYR CG 9603 4.634 3.715 7.697 0.5127 0.5141 0.8889 + 157TYR CD1 9604 4.566 3.794 7.601 0.5806 -0.1595 0.2745 + 157TYR HD1 9605 4.544 3.745 7.507 0.6196 -0.2347 0.3046 + 157TYR CE1 9606 4.539 3.934 7.624 0.7342 -0.6136 -0.1084 + 157TYR HE1 9607 4.497 3.992 7.543 2.3574 0.5048 -0.2082 + 157TYR CZ 9608 4.592 3.990 7.742 -0.0092 -0.0491 0.4765 + 157TYR OH 9609 4.566 4.127 7.762 0.3092 0.4799 0.3340 + 157TYR HH 9610 4.530 4.160 7.679 1.6944 -0.1302 -0.5457 + 157TYR CD2 9611 4.671 3.769 7.814 -0.5104 -0.4031 -0.8437 + 157TYR HD2 9612 4.721 3.717 7.894 -0.3715 0.0900 -0.6002 + 157TYR CE2 9613 4.644 3.907 7.842 0.0365 0.0615 0.6500 + 157TYR HE2 9614 4.668 3.948 7.940 1.1097 1.7070 -0.2486 + 157TYR C 9615 4.558 3.347 7.679 0.4992 -0.4082 0.4687 + 157TYR O 9616 4.631 3.250 7.678 -0.3127 0.2065 -0.9900 + 158SER N 9617 4.439 3.333 7.615 0.3558 -0.0946 -0.5383 + 158SER HN 9618 4.380 3.412 7.598 -2.2907 -2.1706 -1.5551 + 158SER CA 9619 4.398 3.207 7.549 0.0046 -0.1731 -0.4732 + 158SER HA 9620 4.403 3.127 7.621 1.0799 1.3785 1.2875 + 158SER CB 9621 4.249 3.220 7.492 -0.1287 0.1201 -0.2340 + 158SER HB1 9622 4.260 3.300 7.416 -0.8198 1.3741 0.9486 + 158SER HB2 9623 4.175 3.256 7.566 2.1505 2.1827 1.1603 + 158SER OG 9624 4.196 3.099 7.433 -0.4200 0.2846 -0.2126 + 158SER HG1 9625 4.173 3.040 7.505 -0.9333 -0.9345 -1.3310 + 158SER C 9626 4.486 3.161 7.434 -0.1742 -0.3971 -0.6493 + 158SER O 9627 4.545 3.241 7.364 0.1235 0.0222 -0.1852 + 159THR N 9628 4.503 3.031 7.421 -0.2640 0.3997 0.1460 + 159THR HN 9629 4.479 2.969 7.495 -2.0406 1.4934 0.5568 + 159THR CA 9630 4.573 2.975 7.309 0.4991 -0.6450 0.7092 + 159THR HA 9631 4.670 3.020 7.299 0.4750 -0.4755 1.1910 + 159THR CB 9632 4.584 2.826 7.322 0.1306 -0.0779 -0.6009 + 159THR HB 9633 4.483 2.779 7.324 -0.2722 0.7892 1.1885 + 159THR OG1 9634 4.661 2.785 7.437 -0.5838 -0.6871 -0.6128 + 159THR HG1 9635 4.755 2.798 7.426 -0.6709 0.2403 -0.2973 + 159THR CG2 9636 4.661 2.755 7.208 0.4617 0.6277 -0.2477 + 159THR HG21 9637 4.636 2.774 7.102 0.3351 -0.6601 -0.4662 + 159THR HG22 9638 4.643 2.646 7.215 -0.3232 0.6129 -2.0166 + 159THR HG23 9639 4.770 2.777 7.214 0.4869 0.3377 0.5184 + 159THR C 9640 4.487 2.992 7.182 -0.7559 1.0613 -0.4409 + 159THR O 9641 4.540 3.010 7.075 -0.7370 0.0031 0.1090 + 160GLY N 9642 4.356 3.001 7.204 -0.1320 0.6257 -0.2482 + 160GLY HN 9643 4.326 2.991 7.299 1.2620 -1.4137 0.0340 + 160GLY CA 9644 4.260 3.034 7.101 -0.5482 -0.8597 0.4240 + 160GLY HA1 9645 4.160 3.006 7.131 -0.8847 0.2979 0.4287 + 160GLY HA2 9646 4.286 2.984 7.009 0.0890 1.9727 -1.0573 + 160GLY C 9647 4.265 3.179 7.057 0.3653 0.4482 0.4785 + 160GLY O 9648 4.258 3.216 6.940 -0.1618 -0.4384 -0.2279 + 161THR N 9649 4.293 3.268 7.155 -0.3523 -0.1910 0.0527 + 161THR HN 9650 4.305 3.240 7.250 -0.2848 -0.6810 -0.0995 + 161THR CA 9651 4.323 3.409 7.119 -0.1852 -0.6138 -0.3521 + 161THR HA 9652 4.251 3.446 7.048 1.3220 1.3459 -0.9775 + 161THR CB 9653 4.340 3.503 7.233 -0.0610 -0.2307 0.1484 + 161THR HB 9654 4.418 3.466 7.303 -0.7898 -0.6905 0.7381 + 161THR OG1 9655 4.223 3.502 7.317 0.6213 0.1998 -0.1493 + 161THR HG1 9656 4.247 3.563 7.387 1.5270 0.8710 -1.0017 + 161THR CG2 9657 4.372 3.645 7.166 -0.3045 0.0025 0.6043 + 161THR HG21 9658 4.303 3.650 7.078 2.3492 -0.1091 -1.6178 + 161THR HG22 9659 4.474 3.665 7.128 -1.6661 1.1250 -2.8764 + 161THR HG23 9660 4.339 3.722 7.239 0.7665 0.9683 0.0910 + 161THR C 9661 4.453 3.408 7.039 -0.5545 -0.9482 -0.2412 + 161THR O 9662 4.468 3.465 6.930 0.0965 -0.1283 -0.0343 + 162ALA N 9663 4.561 3.339 7.091 -0.1514 -0.1044 -0.2223 + 162ALA HN 9664 4.548 3.297 7.181 -2.6724 1.7508 0.4061 + 162ALA CA 9665 4.700 3.334 7.042 -0.5391 0.9498 -0.2547 + 162ALA HA 9666 4.734 3.436 7.038 -1.0444 1.1052 -0.6334 + 162ALA CB 9667 4.785 3.244 7.139 -0.3391 -0.1473 -0.3965 + 162ALA HB1 9668 4.889 3.256 7.102 -0.3456 1.6816 0.0834 + 162ALA HB2 9669 4.751 3.138 7.143 -2.5475 0.5395 1.5126 + 162ALA HB3 9670 4.779 3.291 7.240 -0.1329 -0.1067 -0.4038 + 162ALA C 9671 4.708 3.289 6.900 0.7493 -0.4238 -0.0723 + 162ALA O 9672 4.767 3.362 6.825 -1.0126 -0.6213 0.3330 + 163VAL N 9673 4.641 3.180 6.865 -0.3242 0.6469 0.5825 + 163VAL HN 9674 4.587 3.116 6.920 -0.2791 -0.9146 -1.0839 + 163VAL CA 9675 4.645 3.141 6.725 -0.0626 -0.1093 0.4145 + 163VAL HA 9676 4.750 3.133 6.701 0.5065 1.2602 2.2231 + 163VAL CB 9677 4.584 3.007 6.700 0.3739 -0.1949 -0.0484 + 163VAL HB 9678 4.483 3.009 6.745 1.4311 0.6829 2.4417 + 163VAL CG1 9679 4.576 2.970 6.554 -0.2538 -0.3897 0.6185 + 163VAL HG11 9680 4.559 2.861 6.542 1.8469 -0.9716 2.3413 + 163VAL HG12 9681 4.666 3.009 6.501 -0.2579 1.4744 1.8917 + 163VAL HG13 9682 4.498 3.033 6.506 0.2838 0.0578 0.3196 + 163VAL CG2 9683 4.661 2.898 6.773 0.2943 -0.5657 -0.2129 + 163VAL HG21 9684 4.672 2.926 6.880 1.0757 -0.4940 -0.2997 + 163VAL HG22 9685 4.761 2.881 6.726 0.2248 1.0774 -1.0353 + 163VAL HG23 9686 4.599 2.806 6.767 -1.4631 0.6015 -0.6192 + 163VAL C 9687 4.578 3.249 6.632 0.4439 0.6220 0.1281 + 163VAL O 9688 4.628 3.289 6.526 0.4134 0.4730 -0.0293 + 164GLY N 9689 4.461 3.295 6.673 -0.3256 0.2976 -0.2141 + 164GLY HN 9690 4.436 3.267 6.766 0.0501 0.2526 -0.1248 + 164GLY CA 9691 4.377 3.393 6.600 -0.4730 0.5561 -0.6247 + 164GLY HA1 9692 4.289 3.417 6.658 -0.5559 -0.8759 -0.1137 + 164GLY HA2 9693 4.350 3.364 6.500 2.0151 -0.0631 -1.1820 + 164GLY C 9694 4.448 3.524 6.583 -0.5916 -0.7657 -0.4632 + 164GLY O 9695 4.447 3.578 6.471 -0.0279 -0.5384 0.0994 + 165ALA N 9696 4.516 3.574 6.687 0.6595 -0.7809 -0.2673 + 165ALA HN 9697 4.518 3.535 6.778 -0.7862 0.2440 0.2280 + 165ALA CA 9698 4.596 3.694 6.677 -0.3843 0.1367 0.1191 + 165ALA HA 9699 4.541 3.778 6.638 -0.2060 -0.6286 -1.9305 + 165ALA CB 9700 4.653 3.726 6.817 0.2190 -0.1865 0.0770 + 165ALA HB1 9701 4.694 3.633 6.861 3.1514 0.5443 -0.8618 + 165ALA HB2 9702 4.569 3.755 6.884 -1.0591 2.5239 -2.4457 + 165ALA HB3 9703 4.728 3.806 6.801 0.8277 -1.0188 -1.5869 + 165ALA C 9704 4.714 3.682 6.581 -0.3549 -0.0656 -0.2233 + 165ALA O 9705 4.747 3.769 6.495 -0.3080 0.0611 -0.1097 + 166GLU N 9706 4.788 3.567 6.575 0.7876 -0.1121 0.0011 + 166GLU HN 9707 4.759 3.503 6.646 2.3521 0.3061 1.0799 + 166GLU CA 9708 4.886 3.544 6.472 -0.4615 0.0691 -0.4144 + 166GLU HA 9709 4.955 3.627 6.484 2.3787 -1.9752 -1.5545 + 166GLU CB 9710 4.976 3.418 6.503 0.0559 0.0598 0.1385 + 166GLU HB1 9711 5.046 3.398 6.419 0.4310 0.3298 0.3852 + 166GLU HB2 9712 4.910 3.330 6.523 -0.5301 0.7010 1.1200 + 166GLU CG 9713 5.068 3.441 6.630 -0.1463 -0.3966 0.0431 + 166GLU HG1 9714 5.097 3.343 6.674 -1.7718 -2.3275 -2.8802 + 166GLU HG2 9715 5.011 3.478 6.719 -0.9775 0.1566 -0.7009 + 166GLU CD 9716 5.184 3.533 6.605 0.0145 -0.1163 -0.3653 + 166GLU OE1 9717 5.241 3.532 6.492 -0.4623 0.1539 -0.2384 + 166GLU OE2 9718 5.222 3.604 6.700 -0.1482 0.3673 0.0650 + 166GLU C 9719 4.828 3.548 6.327 -1.1426 -0.4181 -0.7259 + 166GLU O 9720 4.892 3.604 6.239 0.5811 0.1388 0.2414 + 167ILE N 9721 4.717 3.481 6.302 0.6121 0.2498 -0.2918 + 167ILE HN 9722 4.679 3.433 6.381 2.0892 0.6291 0.7115 + 167ILE CA 9723 4.654 3.469 6.174 0.7968 0.3783 0.0072 + 167ILE HA 9724 4.731 3.432 6.109 -0.3109 -1.1962 -0.4463 + 167ILE CB 9725 4.535 3.372 6.182 -0.3698 0.7605 -0.1710 + 167ILE HB 9726 4.483 3.402 6.275 -1.0557 2.8179 -1.1499 + 167ILE CG2 9727 4.442 3.372 6.058 0.0865 -0.2675 0.8879 + 167ILE HG21 9728 4.405 3.476 6.047 0.4869 -0.1246 0.8567 + 167ILE HG22 9729 4.356 3.304 6.069 -0.0907 -0.4164 -1.1070 + 167ILE HG23 9730 4.509 3.345 5.974 1.6053 3.9993 0.4612 + 167ILE CG1 9731 4.595 3.229 6.198 0.2195 0.2453 -0.2122 + 167ILE HG11 9732 4.676 3.229 6.274 -3.5172 0.3217 4.1835 + 167ILE HG12 9733 4.633 3.198 6.098 -1.3666 1.1701 -1.1606 + 167ILE CD 9734 4.488 3.125 6.234 -0.7042 -0.3365 -1.0475 + 167ILE HD1 9735 4.409 3.119 6.156 -2.5340 3.7064 0.2479 + 167ILE HD2 9736 4.441 3.170 6.324 -2.2043 1.0416 -2.4410 + 167ILE HD3 9737 4.535 3.026 6.255 3.7013 1.7609 0.0568 + 167ILE C 9738 4.606 3.602 6.125 -0.1904 -0.2542 0.1953 + 167ILE O 9739 4.652 3.632 6.014 -0.2074 -0.4599 -0.8183 + 168ILE N 9740 4.533 3.686 6.198 -0.4051 0.2276 -0.3757 + 168ILE HN 9741 4.504 3.663 6.291 0.1920 -0.3593 -0.3274 + 168ILE CA 9742 4.499 3.825 6.159 -0.0409 0.7560 -0.0078 + 168ILE HA 9743 4.458 3.816 6.059 0.6303 -0.4116 -0.1911 + 168ILE CB 9744 4.387 3.872 6.250 0.5354 0.1627 0.5894 + 168ILE HB 9745 4.320 3.785 6.259 1.5389 -0.5217 1.8859 + 168ILE CG2 9746 4.446 3.910 6.384 0.0785 -0.0024 -0.4677 + 168ILE HG21 9747 4.506 3.824 6.421 1.4983 0.6653 -1.1420 + 168ILE HG22 9748 4.361 3.937 6.451 0.0604 -2.4930 0.6490 + 168ILE HG23 9749 4.518 3.994 6.375 1.4534 -1.0150 0.4098 + 168ILE CG1 9750 4.299 3.988 6.193 -0.6145 0.1716 -0.5014 + 168ILE HG11 9751 4.360 4.080 6.185 -0.9304 0.3768 -0.5540 + 168ILE HG12 9752 4.219 4.003 6.268 -0.4104 -0.0920 -0.2229 + 168ILE CD 9753 4.243 3.962 6.056 0.0379 -0.2012 0.6942 + 168ILE HD1 9754 4.166 3.883 6.055 -1.0072 0.7850 -0.1269 + 168ILE HD2 9755 4.315 3.929 5.978 -1.1499 2.3172 -1.6510 + 168ILE HD3 9756 4.179 4.044 6.016 -0.6774 -1.5923 -1.1452 + 168ILE C 9757 4.621 3.920 6.150 0.0053 -0.0421 -0.2729 + 168ILE O 9758 4.634 4.009 6.070 -0.5307 -0.0441 0.1925 + 169GLY N 9759 4.720 3.910 6.239 -0.6714 0.1283 0.1419 + 169GLY HN 9760 4.711 3.849 6.317 -1.4255 0.1915 0.1072 + 169GLY CA 9761 4.847 3.989 6.233 -0.5461 0.3574 -0.0454 + 169GLY HA1 9762 4.902 3.953 6.319 1.3807 0.9620 -0.9579 + 169GLY HA2 9763 4.823 4.094 6.238 -0.9465 0.2998 -0.6741 + 169GLY C 9764 4.932 3.960 6.111 0.3104 0.6842 -0.9757 + 169GLY O 9765 5.002 4.038 6.051 -0.1965 -0.8421 -0.2893 + 170THR N 9766 4.937 3.830 6.074 0.5560 -0.4052 -0.4857 + 170THR HN 9767 4.892 3.761 6.131 -0.1636 -1.3024 -2.0946 + 170THR CA 9768 5.010 3.781 5.957 0.4598 0.1689 0.3281 + 170THR HA 9769 5.108 3.826 5.956 0.8639 -0.6829 0.7345 + 170THR CB 9770 5.054 3.637 5.954 0.0710 0.6282 -0.4439 + 170THR HB 9771 4.967 3.567 5.949 0.2250 0.4734 -1.1025 + 170THR OG1 9772 5.127 3.601 6.066 -0.4835 0.1016 0.1237 + 170THR HG1 9773 5.062 3.597 6.137 -0.5369 -1.5502 0.0301 + 170THR CG2 9774 5.150 3.611 5.837 -0.5725 -0.1332 -0.3683 + 170THR HG21 9775 5.202 3.512 5.835 2.5533 1.3932 -1.0783 + 170THR HG22 9776 5.217 3.699 5.831 1.3728 -1.4741 0.6510 + 170THR HG23 9777 5.101 3.615 5.737 2.5037 0.7745 -1.9737 + 170THR C 9778 4.936 3.815 5.832 0.1561 0.3565 1.1699 + 170THR O 9779 4.992 3.848 5.726 -0.1926 0.6365 -0.0044 + 171PHE N 9780 4.803 3.817 5.837 -0.8897 0.0926 0.0399 + 171PHE HN 9781 4.747 3.787 5.913 0.8098 0.9137 1.6926 + 171PHE CA 9782 4.716 3.856 5.726 -0.0415 -0.0547 0.1277 + 171PHE HA 9783 4.750 3.789 5.648 0.1981 -0.6465 0.7277 + 171PHE CB 9784 4.571 3.831 5.760 0.2746 0.2638 0.4772 + 171PHE HB1 9785 4.552 3.904 5.843 0.8246 0.0421 0.8001 + 171PHE HB2 9786 4.551 3.731 5.805 -1.0764 0.8363 1.2346 + 171PHE CG 9787 4.471 3.852 5.642 0.0936 0.6194 0.6242 + 171PHE CD1 9788 4.419 3.745 5.572 0.0595 -0.6081 0.1419 + 171PHE HD1 9789 4.453 3.650 5.610 0.5659 0.0204 1.3370 + 171PHE CE1 9790 4.317 3.759 5.482 0.0358 0.6387 0.3847 + 171PHE HE1 9791 4.274 3.679 5.423 2.9644 -0.6949 -0.0914 + 171PHE CZ 9792 4.250 3.890 5.467 0.3238 0.2095 -0.5655 + 171PHE HZ 9793 4.163 3.900 5.404 -0.1599 0.3382 0.1072 + 171PHE CD2 9794 4.418 3.980 5.608 -0.0785 0.3178 0.2226 + 171PHE HD2 9795 4.454 4.068 5.660 -0.4681 0.8900 -0.4647 + 171PHE CE2 9796 4.310 3.998 5.531 -0.0032 -0.3564 0.1346 + 171PHE HE2 9797 4.269 4.098 5.521 -2.1140 -1.3267 -1.9228 + 171PHE C 9798 4.744 3.997 5.678 -0.5422 0.0431 -0.1378 + 171PHE O 9799 4.760 4.023 5.560 -0.0204 -0.3720 -0.8059 + 172VAL N 9800 4.765 4.091 5.778 0.5867 -0.3081 0.6278 + 172VAL HN 9801 4.749 4.061 5.872 -1.1130 -0.2189 0.3984 + 172VAL CA 9802 4.797 4.234 5.745 -0.6399 0.5159 0.1938 + 172VAL HA 9803 4.719 4.256 5.673 0.6051 -0.7879 -1.6548 + 172VAL CB 9804 4.792 4.321 5.865 -0.0379 0.2778 -0.3898 + 172VAL HB 9805 4.839 4.271 5.951 -2.7162 0.3636 1.2474 + 172VAL CG1 9806 4.870 4.462 5.839 0.6557 0.5011 1.2556 + 172VAL HG11 9807 4.882 4.526 5.929 0.0490 1.1465 0.8903 + 172VAL HG12 9808 4.823 4.513 5.752 1.4294 3.5350 2.4933 + 172VAL HG13 9809 4.975 4.432 5.818 -0.6847 -3.7250 -0.7672 + 172VAL CG2 9810 4.647 4.344 5.906 -0.5362 -0.6281 -0.0421 + 172VAL HG21 9811 4.592 4.384 5.818 -0.5072 -0.9817 -0.2206 + 172VAL HG22 9812 4.649 4.414 5.993 1.1545 -1.7902 0.9112 + 172VAL HG23 9813 4.589 4.261 5.950 1.8344 -1.4235 1.7489 + 172VAL C 9814 4.926 4.245 5.661 0.1934 0.1389 -0.8116 + 172VAL O 9815 4.933 4.295 5.553 -0.2233 -0.2587 0.8951 + 173LEU N 9816 5.031 4.180 5.715 0.2801 0.3027 0.0450 + 173LEU HN 9817 5.026 4.145 5.808 -0.7506 -0.4379 -0.2675 + 173LEU CA 9818 5.156 4.162 5.648 0.0944 0.9907 0.7088 + 173LEU HA 9819 5.196 4.262 5.645 0.0707 1.0693 2.1648 + 173LEU CB 9820 5.247 4.077 5.742 0.1856 -0.4060 0.2935 + 173LEU HB1 9821 5.200 3.979 5.766 0.0095 -0.2759 0.4873 + 173LEU HB2 9822 5.254 4.128 5.840 -2.1639 -0.0269 0.3254 + 173LEU CG 9823 5.387 4.056 5.694 0.1504 -0.0816 0.5397 + 173LEU HG 9824 5.386 3.986 5.608 -1.8077 -1.9410 1.9527 + 173LEU CD1 9825 5.452 4.185 5.650 0.7839 0.3385 0.3005 + 173LEU HD11 9826 5.403 4.233 5.562 0.6574 -0.8105 -0.2775 + 173LEU HD12 9827 5.561 4.173 5.632 0.8002 0.6478 0.1799 + 173LEU HD13 9828 5.448 4.250 5.740 -0.2470 -1.6014 1.7191 + 173LEU CD2 9829 5.471 3.998 5.809 -0.5446 0.6274 -0.0925 + 173LEU HD21 9830 5.477 4.074 5.890 1.5107 0.9753 -0.5065 + 173LEU HD22 9831 5.573 3.980 5.770 0.0882 2.9844 0.3534 + 173LEU HD23 9832 5.428 3.902 5.847 -0.6782 -1.0889 -4.0927 + 173LEU C 9833 5.156 4.093 5.510 0.6497 0.3257 -0.4472 + 173LEU O 9834 5.191 4.155 5.410 0.2927 0.6669 0.5550 + 174VAL N 9835 5.098 3.966 5.503 0.2197 0.0368 -0.2133 + 174VAL HN 9836 5.062 3.927 5.588 2.3373 0.4304 0.9365 + 174VAL CA 9837 5.091 3.896 5.373 -0.7226 -0.4019 0.2265 + 174VAL HA 9838 5.190 3.908 5.332 -1.1494 -1.5155 -1.1947 + 174VAL CB 9839 5.073 3.753 5.402 -0.3458 -0.0593 -0.0738 + 174VAL HB 9840 4.975 3.738 5.452 0.3992 -1.1172 1.1454 + 174VAL CG1 9841 5.078 3.672 5.270 0.1832 1.1317 0.5200 + 174VAL HG11 9842 5.163 3.707 5.209 1.7195 -2.8109 0.0928 + 174VAL HG12 9843 4.978 3.686 5.223 -2.5385 -3.7176 3.8993 + 174VAL HG13 9844 5.082 3.561 5.274 -2.4030 0.9946 1.4418 + 174VAL CG2 9845 5.188 3.690 5.485 -0.0915 0.0781 -0.1240 + 174VAL HG21 9846 5.170 3.588 5.526 0.2222 1.0681 2.7275 + 174VAL HG22 9847 5.214 3.752 5.574 0.6527 1.0101 -0.9749 + 174VAL HG23 9848 5.281 3.683 5.426 -0.0677 -3.2021 0.1027 + 174VAL C 9849 5.007 3.966 5.262 0.1081 -0.3813 -0.3230 + 174VAL O 9850 5.035 3.961 5.145 -0.7816 -0.5528 0.2462 + 175TYR N 9851 4.900 4.034 5.308 0.0091 -0.4009 0.3861 + 175TYR HN 9852 4.862 4.040 5.400 -0.4219 1.0610 0.1449 + 175TYR CA 9853 4.819 4.124 5.220 -0.5003 -0.0360 -0.3074 + 175TYR HA 9854 4.794 4.070 5.129 1.7103 0.7143 -1.4354 + 175TYR CB 9855 4.693 4.164 5.297 0.7649 0.3720 -0.3523 + 175TYR HB1 9856 4.706 4.196 5.402 1.6849 -2.3335 0.4444 + 175TYR HB2 9857 4.631 4.074 5.313 0.2408 1.0559 1.8574 + 175TYR CG 9858 4.602 4.270 5.233 -0.0682 0.0031 -0.2894 + 175TYR CD1 9859 4.559 4.261 5.096 -0.2273 0.4411 -0.3782 + 175TYR HD1 9860 4.593 4.179 5.034 2.3562 1.8109 -0.9327 + 175TYR CE1 9861 4.479 4.361 5.044 -0.2558 0.4689 0.4101 + 175TYR HE1 9862 4.444 4.371 4.942 -1.8774 1.1868 0.9885 + 175TYR CZ 9863 4.432 4.463 5.127 -0.5723 0.0033 0.1993 + 175TYR OH 9864 4.350 4.562 5.075 0.1666 -0.1651 0.5678 + 175TYR HH 9865 4.346 4.567 4.979 1.2377 -0.0056 0.5125 + 175TYR CD2 9866 4.558 4.377 5.316 0.1000 -0.8377 -0.3303 + 175TYR HD2 9867 4.573 4.388 5.422 -3.7848 0.6552 0.2192 + 175TYR CE2 9868 4.466 4.470 5.260 -0.2802 0.0186 0.4636 + 175TYR HE2 9869 4.418 4.548 5.316 0.0373 0.8974 -0.4541 + 175TYR C 9870 4.896 4.245 5.169 -0.1515 0.2445 -0.3126 + 175TYR O 9871 4.892 4.276 5.048 -0.8689 -0.0958 -0.5149 + 176THR N 9872 4.980 4.312 5.260 -0.2586 -0.2370 -0.0809 + 176THR HN 9873 4.989 4.284 5.355 -1.1170 -0.0051 0.0821 + 176THR CA 9874 5.070 4.411 5.212 -0.2775 -0.5810 0.8235 + 176THR HA 9875 5.019 4.496 5.168 0.7043 -1.1590 -1.5964 + 176THR CB 9876 5.149 4.477 5.323 -0.2887 -0.2702 -0.6236 + 176THR HB 9877 5.222 4.408 5.370 -1.0391 -0.9462 -0.4334 + 176THR OG1 9878 5.054 4.518 5.424 -0.0640 -0.2028 0.4265 + 176THR HG1 9879 5.014 4.436 5.453 0.4261 -0.4954 0.2908 + 176THR CG2 9880 5.222 4.599 5.270 0.1017 -0.9536 0.1153 + 176THR HG21 9881 5.306 4.580 5.201 0.9936 -0.6629 1.1009 + 176THR HG22 9882 5.258 4.669 5.349 -2.1629 0.4326 0.0193 + 176THR HG23 9883 5.148 4.665 5.221 -0.3825 -1.6836 -0.1543 + 176THR C 9884 5.171 4.359 5.106 0.2925 -0.5102 0.4491 + 176THR O 9885 5.180 4.412 4.992 -0.3830 -0.0350 -0.2976 + 177VAL N 9886 5.231 4.247 5.136 0.0808 0.2457 -0.2428 + 177VAL HN 9887 5.226 4.203 5.226 -0.2410 0.8130 0.0222 + 177VAL CA 9888 5.342 4.189 5.059 0.6116 -0.0152 -0.5571 + 177VAL HA 9889 5.418 4.266 5.048 0.3326 0.8177 2.5071 + 177VAL CB 9890 5.400 4.063 5.123 -0.5837 0.3937 -0.5103 + 177VAL HB 9891 5.312 3.998 5.143 -0.5564 0.7077 0.6900 + 177VAL CG1 9892 5.492 3.995 5.025 -0.1340 0.0656 0.4719 + 177VAL HG11 9893 5.447 3.944 4.937 0.8811 0.1989 -0.1477 + 177VAL HG12 9894 5.550 3.909 5.065 1.2357 -0.2504 -1.9538 + 177VAL HG13 9895 5.556 4.074 4.980 -1.2464 1.1231 0.7179 + 177VAL CG2 9896 5.475 4.090 5.257 -0.2778 -0.3800 -0.1021 + 177VAL HG21 9897 5.426 4.180 5.299 0.3888 0.0741 -0.2696 + 177VAL HG22 9898 5.580 4.121 5.235 -0.6623 1.7826 0.7846 + 177VAL HG23 9899 5.458 4.000 5.319 -2.4533 0.8358 1.2032 + 177VAL C 9900 5.294 4.160 4.919 0.2093 0.6160 0.3554 + 177VAL O 9901 5.354 4.195 4.823 0.1259 -0.0294 -0.7088 + 178PHE N 9902 5.170 4.101 4.913 -0.0319 0.5774 0.3307 + 178PHE HN 9903 5.132 4.076 5.002 1.7935 -0.9194 0.7436 + 178PHE CA 9904 5.105 4.075 4.795 -0.1971 -0.2050 -0.0330 + 178PHE HA 9905 5.170 4.015 4.733 0.1868 0.1532 0.0176 + 178PHE CB 9906 4.976 3.995 4.825 0.0833 1.3956 -0.0782 + 178PHE HB1 9907 4.921 3.998 4.728 0.1138 1.3500 -0.0967 + 178PHE HB2 9908 4.905 4.027 4.905 -1.0852 2.5573 -1.5037 + 178PHE CG 9909 4.991 3.845 4.831 -0.1594 0.3117 -0.1143 + 178PHE CD1 9910 4.926 3.772 4.930 0.2615 0.4042 0.5597 + 178PHE HD1 9911 4.851 3.815 4.994 -0.1808 -2.6351 2.2973 + 178PHE CE1 9912 4.942 3.632 4.947 -0.1154 0.3911 -0.2347 + 178PHE HE1 9913 4.897 3.588 5.035 -0.9761 1.2632 -0.2339 + 178PHE CZ 9914 5.021 3.563 4.856 -0.3540 0.0713 0.1234 + 178PHE HZ 9915 5.039 3.458 4.874 2.8402 0.8846 2.6361 + 178PHE CD2 9916 5.058 3.768 4.739 -0.4366 -0.0716 -0.0862 + 178PHE HD2 9917 5.099 3.821 4.654 -0.5211 1.6551 0.8952 + 178PHE CE2 9918 5.073 3.625 4.746 -0.1984 -0.2328 -0.3846 + 178PHE HE2 9919 5.133 3.569 4.676 0.9455 -0.1749 0.5097 + 178PHE C 9920 5.075 4.201 4.719 0.9584 0.1383 0.1055 + 178PHE O 9921 5.099 4.211 4.598 0.3925 -0.1064 -0.5843 + 179SER N 9922 5.014 4.305 4.781 -1.0347 0.7571 0.1975 + 179SER HN 9923 4.981 4.289 4.874 -1.4149 0.6324 0.0428 + 179SER CA 9924 4.984 4.434 4.719 -0.3529 -0.1738 0.4309 + 179SER HA 9925 4.914 4.416 4.638 0.5260 1.5369 -0.7727 + 179SER CB 9926 4.909 4.521 4.821 0.3451 0.2711 0.0039 + 179SER HB1 9927 4.872 4.622 4.795 0.0994 0.6893 1.8450 + 179SER HB2 9928 4.975 4.525 4.911 1.0668 -1.2994 -0.4216 + 179SER OG 9929 4.795 4.441 4.870 -0.2067 -0.4350 -0.2828 + 179SER HG1 9930 4.812 4.386 4.947 0.6924 -0.4591 -0.4920 + 179SER C 9931 5.110 4.503 4.673 0.2001 -0.1400 0.2984 + 179SER O 9932 5.113 4.570 4.570 0.6900 0.1611 -0.0870 + 180ALA N 9933 5.222 4.484 4.741 -0.3607 -0.6024 -0.0987 + 180ALA HN 9934 5.214 4.442 4.831 0.2977 -0.0651 0.2238 + 180ALA CA 9935 5.352 4.532 4.704 -0.9653 -0.2012 0.4817 + 180ALA HA 9936 5.331 4.636 4.686 1.9482 0.4201 0.1640 + 180ALA CB 9937 5.440 4.524 4.825 -0.3640 -0.0997 0.5887 + 180ALA HB1 9938 5.448 4.420 4.865 1.6736 0.5729 2.0989 + 180ALA HB2 9939 5.405 4.580 4.914 0.7573 1.1411 0.2741 + 180ALA HB3 9940 5.543 4.562 4.809 0.0796 -1.7852 -0.8876 + 180ALA C 9941 5.424 4.472 4.585 -0.1346 -0.8435 0.1360 + 180ALA O 9942 5.525 4.527 4.544 -0.5199 -0.1440 0.8571 + 181THR N 9943 5.386 4.360 4.533 -0.4622 -0.2781 -0.1038 + 181THR HN 9944 5.306 4.309 4.564 -0.7467 -1.6057 -2.7157 + 181THR CA 9945 5.447 4.279 4.423 -0.7729 -0.1877 0.4670 + 181THR HA 9946 5.551 4.260 4.444 -0.6191 -0.1187 -0.1996 + 181THR CB 9947 5.384 4.136 4.390 -0.4706 0.3651 -0.4846 + 181THR HB 9948 5.429 4.092 4.298 1.4217 3.6703 -1.2988 + 181THR OG1 9949 5.237 4.154 4.379 -0.1860 -0.4087 0.3007 + 181THR HG1 9950 5.202 4.196 4.458 -0.6657 0.2745 -0.2637 + 181THR CG2 9951 5.399 4.040 4.509 0.4259 -0.0839 -0.3458 + 181THR HG21 9952 5.503 4.003 4.517 0.5278 0.4276 0.8925 + 181THR HG22 9953 5.340 3.948 4.491 -0.0363 0.3039 -0.8639 + 181THR HG23 9954 5.361 4.079 4.606 -1.8811 -0.3424 -1.0803 + 181THR C 9955 5.457 4.361 4.293 0.1835 -0.2496 0.8743 + 181THR O 9956 5.353 4.405 4.239 -0.6159 0.5804 -0.0059 + 182ASP N 9957 5.577 4.370 4.230 -0.8240 -0.4979 0.1407 + 182ASP HN 9958 5.661 4.322 4.255 0.6170 0.4554 -2.4019 + 182ASP CA 9959 5.581 4.440 4.107 0.3492 -0.0841 -0.4476 + 182ASP HA 9960 5.520 4.528 4.117 -2.6873 -1.9299 -1.6408 + 182ASP CB 9961 5.727 4.484 4.078 -0.1095 -0.7248 -0.2905 + 182ASP HB1 9962 5.775 4.412 4.008 -0.6141 -1.8404 0.4983 + 182ASP HB2 9963 5.785 4.482 4.173 0.8480 1.4987 -0.7484 + 182ASP CG 9964 5.733 4.634 4.043 0.2493 -1.0285 0.1340 + 182ASP OD1 9965 5.710 4.720 4.134 -0.6558 -0.6504 0.0826 + 182ASP OD2 9966 5.754 4.668 3.923 -0.1919 0.1082 -0.6426 + 182ASP C 9967 5.531 4.358 3.990 -0.1505 0.1525 -0.2762 + 182ASP O 9968 5.570 4.241 3.981 -0.8965 0.4665 -0.1553 + 183PRO N 9969 5.443 4.394 3.893 0.2584 -0.5977 -0.8648 + 183PRO CD 9970 5.353 4.512 3.914 -0.1533 0.6606 -0.5736 + 183PRO HD1 9971 5.423 4.596 3.894 0.0763 0.7135 0.3964 + 183PRO HD2 9972 5.311 4.531 4.015 0.6881 2.4880 -0.5280 + 183PRO CA 9973 5.382 4.292 3.803 0.0461 -1.0217 -0.2346 + 183PRO HA 9974 5.324 4.220 3.861 -0.1844 -1.3308 -0.8410 + 183PRO CB 9975 5.282 4.380 3.725 -0.3415 0.4583 -0.0852 + 183PRO HB1 9976 5.202 4.315 3.683 0.0582 0.0287 -0.1847 + 183PRO HB2 9977 5.332 4.411 3.631 0.6286 -0.7936 -0.0143 + 183PRO CG 9978 5.244 4.502 3.815 0.3203 -0.0180 0.9143 + 183PRO HG1 9979 5.234 4.592 3.751 4.0517 -0.3471 -0.3831 + 183PRO HG2 9980 5.147 4.493 3.869 -0.7896 0.6114 -0.8921 + 183PRO C 9981 5.471 4.222 3.707 -0.1789 -0.7198 -0.0920 + 183PRO O 9982 5.432 4.108 3.676 -0.0339 -0.2228 -0.8149 + 184LYS N 9983 5.587 4.274 3.656 -0.0164 0.4950 0.5693 + 184LYS HN 9984 5.615 4.364 3.687 0.6639 1.0695 -1.5420 + 184LYS CA 9985 5.688 4.207 3.578 0.4803 -0.4634 0.0752 + 184LYS HA 9986 5.652 4.108 3.554 -1.1596 0.3506 -1.0026 + 184LYS CB 9987 5.691 4.279 3.438 -0.4820 -0.4832 -0.6533 + 184LYS HB1 9988 5.768 4.223 3.380 -1.6402 -2.0084 -0.7993 + 184LYS HB2 9989 5.723 4.382 3.461 -3.8767 0.5878 -0.1500 + 184LYS CG 9990 5.554 4.287 3.364 -1.2260 0.0951 0.6656 + 184LYS HG1 9991 5.495 4.368 3.412 0.1100 0.2465 2.1532 + 184LYS HG2 9992 5.489 4.198 3.379 -0.9304 -0.0568 1.0910 + 184LYS CD 9993 5.551 4.313 3.211 -0.0108 -0.1718 -0.2238 + 184LYS HD1 9994 5.612 4.230 3.169 -2.6158 -1.7234 -1.1527 + 184LYS HD2 9995 5.600 4.411 3.193 -0.3037 0.3512 1.6096 + 184LYS CE 9996 5.418 4.301 3.135 0.2777 -0.1656 -0.2769 + 184LYS HE1 9997 5.398 4.193 3.152 4.3419 -1.0257 0.1567 + 184LYS HE2 9998 5.437 4.325 3.028 -1.0552 0.8231 -0.3274 + 184LYS NZ 9999 5.326 4.401 3.197 -0.8069 0.7835 0.0585 + 184LYS HZ110000 5.384 4.486 3.213 -0.1555 0.2721 0.4647 + 184LYS HZ210001 5.290 4.361 3.286 2.0082 0.4592 1.1502 + 184LYS HZ310002 5.246 4.416 3.132 -0.6756 0.5129 -0.1680 + 184LYS C10003 5.824 4.196 3.638 0.0488 0.1860 -0.6198 + 184LYS O10004 5.888 4.093 3.618 0.2205 -0.1718 -0.3488 + 185ARG N10005 5.877 4.302 3.698 0.0789 -0.4807 0.3434 + 185ARG HN10006 5.814 4.379 3.703 -0.0557 -0.5030 -0.6711 + 185ARG CA10007 6.014 4.312 3.749 0.5259 0.6473 -0.4028 + 185ARG HA10008 6.076 4.280 3.666 -1.3720 0.0814 -1.6657 + 185ARG CB10009 6.053 4.451 3.802 -0.1964 -0.7361 0.0004 + 185ARG HB110010 6.162 4.455 3.823 0.1068 0.0590 -1.5824 + 185ARG HB210011 5.989 4.478 3.889 0.6855 -0.7753 0.6725 + 185ARG CG10012 6.035 4.566 3.699 0.1478 -0.3261 -0.0537 + 185ARG HG110013 5.935 4.583 3.653 -0.3625 0.8467 1.4034 + 185ARG HG210014 6.082 4.539 3.602 -1.2370 -1.6846 -0.3967 + 185ARG CD10015 6.091 4.701 3.746 0.6218 0.4090 0.5012 + 185ARG HD110016 6.101 4.770 3.660 -0.3636 -0.4855 -0.3475 + 185ARG HD210017 6.187 4.689 3.800 0.6552 -1.4892 0.0969 + 185ARG NE10018 5.993 4.767 3.835 0.3969 -0.2014 0.7263 + 185ARG HE10019 5.907 4.721 3.856 -0.2360 0.5789 -0.1161 + 185ARG CZ10020 6.017 4.871 3.915 0.1130 -0.7473 0.3796 + 185ARG NH110021 6.121 4.952 3.896 -0.6792 -0.0481 0.1592 + 185ARG HH1110022 6.176 4.943 3.813 -0.7452 -3.3358 0.3514 + 185ARG HH1210023 6.118 5.046 3.932 -1.1316 0.2839 -0.7049 + 185ARG NH210024 5.937 4.900 4.012 0.4877 -0.2341 -0.0983 + 185ARG HH2110025 5.969 4.960 4.085 -0.5357 0.5892 -0.2891 + 185ARG HH2210026 5.859 4.838 4.023 -0.4515 1.1845 1.9684 + 185ARG C10027 6.039 4.213 3.860 -0.7796 -0.4037 0.6825 + 185ARG O10028 5.958 4.200 3.947 0.4717 -0.1953 -0.5823 + 186SER N10029 6.154 4.141 3.852 -0.5230 -0.3111 -0.0109 + 186SER HN10030 6.225 4.169 3.788 -0.0599 0.4990 0.8387 + 186SER CA10031 6.186 4.019 3.922 0.5150 -0.1376 0.1876 + 186SER HA10032 6.125 4.009 4.010 1.9930 -4.0271 0.9861 + 186SER CB10033 6.170 3.900 3.827 -0.2333 -0.0317 -0.3589 + 186SER HB110034 6.179 3.800 3.874 1.4009 0.1642 -0.2141 + 186SER HB210035 6.242 3.894 3.742 1.7645 0.5601 1.2194 + 186SER OG10036 6.035 3.912 3.782 0.7936 0.0871 0.6188 + 186SER HG110037 6.028 3.997 3.738 1.5764 -0.1564 0.0088 + 186SER C10038 6.332 4.023 3.958 -0.3215 0.3457 0.5573 + 186SER O10039 6.413 4.094 3.898 -0.0554 0.0869 0.3672 + 187ALA N10040 6.368 3.938 4.050 0.2329 0.3814 -0.1153 + 187ALA HN10041 6.289 3.887 4.085 -0.6514 1.3753 -0.5860 + 187ALA CA10042 6.496 3.885 4.091 1.3404 -0.2522 -0.0824 + 187ALA HA10043 6.547 3.972 4.132 -0.0806 0.5382 0.0771 + 187ALA CB10044 6.468 3.787 4.203 0.5209 0.0182 0.1463 + 187ALA HB110045 6.564 3.756 4.250 0.6208 0.8760 0.5146 + 187ALA HB210046 6.429 3.692 4.159 -0.7352 0.0961 1.0348 + 187ALA HB310047 6.397 3.822 4.281 1.0592 -4.4212 2.9446 + 187ALA C10048 6.594 3.834 3.980 -0.8724 0.3250 0.0768 + 187ALA O10049 6.543 3.797 3.874 -0.2500 -0.1486 0.1520 + 188ARG N10050 6.731 3.836 3.994 -0.6134 0.1511 0.2002 + 188ARG HN10051 6.778 3.872 4.074 0.9130 -1.0962 -0.0921 + 188ARG CA10052 6.826 3.802 3.892 0.4276 -0.1017 -0.0813 + 188ARG HA10053 6.800 3.865 3.809 -1.1780 0.8429 1.0787 + 188ARG CB10054 6.971 3.830 3.942 0.2331 0.3829 0.3347 + 188ARG HB110055 6.972 3.935 3.979 -4.7012 0.7903 0.0074 + 188ARG HB210056 7.045 3.811 3.862 1.9035 1.9661 1.4411 + 188ARG CG10057 7.008 3.747 4.068 0.9765 0.4306 1.0261 + 188ARG HG110058 7.009 3.642 4.033 -0.6198 0.7577 -0.0930 + 188ARG HG210059 6.934 3.756 4.151 0.9172 -0.4951 1.0847 + 188ARG CD10060 7.142 3.801 4.134 -0.1503 0.0773 0.4140 + 188ARG HD110061 7.177 3.741 4.220 0.0429 -1.2377 -0.5546 + 188ARG HD210062 7.130 3.908 4.162 2.8391 0.2299 1.4648 + 188ARG NE10063 7.244 3.793 4.024 -0.0485 -0.7086 0.8671 + 188ARG HE10064 7.223 3.725 3.953 1.2845 0.3634 -0.6104 + 188ARG CZ10065 7.354 3.863 4.007 0.8000 -0.4552 0.1958 + 188ARG NH110066 7.397 3.939 4.109 -0.3915 -0.1782 -0.5307 + 188ARG HH1110067 7.357 3.916 4.197 0.6300 0.3298 0.0733 + 188ARG HH1210068 7.487 3.982 4.103 -0.1078 -0.6384 0.3977 + 188ARG NH210069 7.420 3.862 3.898 -0.1583 0.0361 -0.3929 + 188ARG HH2110070 7.390 3.797 3.827 -0.6932 1.1291 -1.2034 + 188ARG HH2210071 7.506 3.911 3.889 0.4395 -0.6158 1.3468 + 188ARG C10072 6.809 3.660 3.839 0.2889 -0.2784 -0.9105 + 188ARG O10073 6.772 3.566 3.910 -0.7030 0.3503 -0.9138 + 189ASP N10074 6.823 3.653 3.704 0.1378 0.2303 0.1983 + 189ASP HN10075 6.843 3.740 3.659 -0.4300 0.3142 0.1018 + 189ASP CA10076 6.807 3.539 3.614 0.3298 -0.1087 0.2643 + 189ASP HA10077 6.794 3.580 3.515 1.7974 -2.9147 -1.2308 + 189ASP CB10078 6.932 3.444 3.615 -0.4940 0.1837 -0.4726 + 189ASP HB110079 6.914 3.363 3.541 -1.3148 -0.8222 0.7620 + 189ASP HB210080 6.958 3.404 3.716 0.4980 -0.1873 -0.8661 + 189ASP CG10081 7.054 3.526 3.581 0.1079 0.1008 0.6204 + 189ASP OD110082 7.044 3.638 3.526 0.1108 0.1467 0.9234 + 189ASP OD210083 7.162 3.460 3.602 0.4485 -0.1318 -0.0070 + 189ASP C10084 6.680 3.452 3.626 -0.7407 -0.5046 -0.3253 + 189ASP O10085 6.673 3.337 3.586 -0.1206 -0.3333 -0.7032 + 190SER N10086 6.573 3.512 3.688 -0.4800 0.1166 0.6495 + 190SER HN10087 6.578 3.610 3.704 -1.7948 1.0108 -3.2410 + 190SER CA10088 6.459 3.437 3.731 0.7604 -0.0274 0.4270 + 190SER HA10089 6.443 3.360 3.656 0.1827 1.0143 -0.5518 + 190SER CB10090 6.477 3.363 3.871 -0.1309 -0.0258 0.1275 + 190SER HB110091 6.551 3.283 3.852 0.7641 0.8971 -0.3961 + 190SER HB210092 6.379 3.318 3.897 -1.0568 -0.1610 -3.1104 + 190SER OG10093 6.514 3.447 3.979 -0.1736 -0.1247 0.6688 + 190SER HG110094 6.583 3.508 3.954 -0.3803 0.0514 0.5350 + 190SER C10095 6.336 3.537 3.736 -0.3860 -0.0287 -0.1276 + 190SER O10096 6.345 3.657 3.704 0.1939 -0.3671 0.0495 + 191HSD N10097 6.216 3.481 3.759 -0.1239 0.2817 -0.6362 + 191HSD HN10098 6.208 3.382 3.769 -1.8775 0.4736 0.2782 + 191HSD CA10099 6.088 3.549 3.737 -0.1367 -0.4157 -0.4631 + 191HSD HA10100 6.105 3.637 3.677 2.6039 -1.4169 -1.3339 + 191HSD CB10101 5.996 3.455 3.645 -0.4824 -0.3097 -0.2294 + 191HSD HB110102 5.898 3.507 3.638 -1.5720 -1.9131 1.8373 + 191HSD HB210103 5.983 3.359 3.699 -0.1139 -0.6954 -0.8076 + 191HSD ND110104 6.042 3.520 3.413 -0.7225 -0.2392 0.1993 + 191HSD HD110105 6.005 3.613 3.421 -1.3653 -0.3319 -1.3485 + 191HSD CG10106 6.053 3.432 3.512 -0.6253 -0.1465 -0.3222 + 191HSD CE110107 6.084 3.457 3.300 0.7497 -0.2009 -0.1730 + 191HSD HE110108 6.114 3.522 3.218 1.3877 0.3379 0.4783 + 191HSD NE210109 6.111 3.327 3.319 0.9680 -0.3992 0.5772 + 191HSD CD210110 6.098 3.315 3.459 -0.0580 -0.0792 0.4691 + 191HSD HD210111 6.107 3.218 3.506 2.9854 -0.3919 -0.5262 + 191HSD C10112 6.018 3.583 3.872 0.5998 1.1761 -0.4496 + 191HSD O10113 5.893 3.592 3.881 0.0548 0.1042 -0.3534 + 192ILE N10114 6.096 3.591 3.983 -0.1221 -0.3817 -0.4142 + 192ILE HN10115 6.193 3.569 3.976 -0.3340 -1.1481 -1.1303 + 192ILE CA10116 6.044 3.606 4.113 0.6102 -0.0594 -0.9531 + 192ILE HA10117 5.956 3.545 4.119 0.5634 -0.0690 -1.6486 + 192ILE CB10118 6.126 3.550 4.235 -0.2058 -0.7703 0.5172 + 192ILE HB10119 6.219 3.609 4.250 -0.5945 -0.2382 0.9002 + 192ILE CG210120 6.045 3.562 4.364 -0.8656 -0.3082 -0.2313 + 192ILE HG2110121 6.009 3.663 4.394 -0.0266 -0.0804 0.0403 + 192ILE HG2210122 6.097 3.524 4.455 -0.6307 1.7873 0.5715 + 192ILE HG2310123 5.948 3.510 4.352 -1.0839 0.1387 -0.4053 + 192ILE CG110124 6.175 3.405 4.210 -0.2996 0.2601 -0.2303 + 192ILE HG1110125 6.238 3.387 4.299 0.2635 1.2283 -0.4193 + 192ILE HG1210126 6.233 3.411 4.116 -1.1219 1.1849 -0.7060 + 192ILE CD10127 6.071 3.297 4.185 -0.2087 0.0908 0.5472 + 192ILE HD110128 6.049 3.302 4.076 4.5947 -0.1186 -0.6656 + 192ILE HD210129 5.990 3.305 4.260 1.0912 1.2766 1.9000 + 192ILE HD310130 6.114 3.195 4.185 -1.4542 -0.4513 1.3734 + 192ILE C10131 6.017 3.751 4.153 -0.4439 0.1627 -0.2651 + 192ILE O10132 6.113 3.824 4.154 0.3649 0.0606 -0.1750 + 193PRO N10133 5.897 3.795 4.185 -0.0891 -0.3552 0.8123 + 193PRO CD10134 5.781 3.703 4.204 0.1527 0.3844 -0.5353 + 193PRO HD110135 5.798 3.652 4.301 -1.4559 0.0960 -0.3833 + 193PRO HD210136 5.774 3.634 4.118 -1.5204 0.8517 -0.8008 + 193PRO CA10137 5.867 3.940 4.205 -0.4927 -0.7335 0.0121 + 193PRO HA10138 5.874 3.988 4.108 1.6780 -1.0127 -0.0265 + 193PRO CB10139 5.734 3.923 4.277 -0.6120 0.2814 0.2188 + 193PRO HB110140 5.663 4.008 4.266 -1.0887 -0.1275 0.1133 + 193PRO HB210141 5.736 3.913 4.387 -4.7791 2.5644 0.7388 + 193PRO CG10142 5.671 3.800 4.205 -0.0132 0.8768 0.0235 + 193PRO HG110143 5.580 3.768 4.259 -0.7652 2.4475 -0.2711 + 193PRO HG210144 5.654 3.833 4.101 0.4557 0.3392 -0.2357 + 193PRO C10145 5.957 4.031 4.287 0.1924 -0.4879 -0.2189 + 193PRO O10146 6.006 3.992 4.397 -0.8004 -0.1553 -0.1539 + 194VAL N10147 5.981 4.154 4.238 0.1084 0.3518 -0.4259 + 194VAL HN10148 5.977 4.166 4.139 -1.5540 1.0604 -0.3017 + 194VAL CA10149 6.030 4.265 4.323 -0.5732 0.4754 0.5014 + 194VAL HA10150 6.107 4.223 4.386 -0.9942 -0.5002 0.3994 + 194VAL CB10151 6.082 4.386 4.239 0.0479 0.0690 1.3022 + 194VAL HB10152 6.006 4.414 4.163 1.1319 -0.4013 0.0037 + 194VAL CG110153 6.128 4.516 4.319 0.5087 0.0587 -0.3926 + 194VAL HG1110154 6.139 4.599 4.247 -2.2802 0.4654 -0.4493 + 194VAL HG1210155 6.224 4.497 4.373 -0.0031 1.0873 0.9371 + 194VAL HG1310156 6.055 4.551 4.395 0.7425 -1.1567 0.4246 + 194VAL CG210157 6.206 4.338 4.154 -0.1396 0.4653 0.1953 + 194VAL HG2110158 6.289 4.299 4.218 1.5511 2.6627 -0.5435 + 194VAL HG2210159 6.245 4.425 4.098 -1.5188 -0.5774 -2.5928 + 194VAL HG2310160 6.179 4.254 4.086 0.1848 0.8394 -0.4051 + 194VAL C10161 5.925 4.310 4.423 0.9502 0.7586 0.0202 + 194VAL O10162 5.806 4.296 4.399 0.0426 -0.5187 -0.0155 + 195LEU N10163 5.967 4.358 4.540 0.0352 -0.0179 0.0322 + 195LEU HN10164 6.066 4.369 4.549 0.2931 -0.6224 -1.7009 + 195LEU CA10165 5.876 4.397 4.639 -0.6117 0.5953 -0.7352 + 195LEU HA10166 5.774 4.398 4.602 -1.2059 1.4426 0.8066 + 195LEU CB10167 5.885 4.299 4.759 0.4631 -0.1802 -0.1256 + 195LEU HB110168 5.836 4.337 4.851 0.8492 -0.5314 0.2260 + 195LEU HB210169 5.993 4.286 4.779 0.6706 0.8460 -0.4907 + 195LEU CG10170 5.814 4.165 4.731 0.1589 -0.3731 -0.2344 + 195LEU HG10171 5.846 4.127 4.631 -1.5041 -0.1580 -0.8870 + 195LEU CD110172 5.860 4.080 4.854 0.0128 -0.4836 -0.3529 + 195LEU HD1110173 5.969 4.078 4.876 0.4063 1.6787 -1.7655 + 195LEU HD1210174 5.829 3.974 4.840 -0.9629 -0.1468 -0.8716 + 195LEU HD1310175 5.815 4.111 4.951 2.1029 -0.3957 0.6578 + 195LEU CD210176 5.662 4.182 4.727 -0.1099 -0.7793 -0.0855 + 195LEU HD2110177 5.638 4.246 4.639 0.3586 -0.0753 0.2874 + 195LEU HD2210178 5.629 4.234 4.820 -1.3590 -0.8409 -0.4702 + 195LEU HD2310179 5.606 4.086 4.723 -0.6912 -0.4262 -0.5782 + 195LEU C10180 5.908 4.540 4.684 0.5345 0.0817 -0.1797 + 195LEU O10181 6.022 4.579 4.696 -0.0541 0.3671 0.4384 + 196ALA N10182 5.800 4.616 4.719 -0.0652 0.0865 -0.0688 + 196ALA HN10183 5.709 4.582 4.698 -1.2628 3.0638 -0.1395 + 196ALA CA10184 5.819 4.750 4.774 0.3932 -0.2624 0.1175 + 196ALA HA10185 5.896 4.795 4.715 -0.6202 -0.0770 -1.1061 + 196ALA CB10186 5.692 4.836 4.742 -0.2290 0.5083 -0.7436 + 196ALA HB110187 5.612 4.810 4.815 -0.4756 -2.3609 -1.9158 + 196ALA HB210188 5.646 4.806 4.646 -1.0092 1.5968 -0.7227 + 196ALA HB310189 5.714 4.945 4.736 0.6011 0.6122 2.2299 + 196ALA C10190 5.849 4.758 4.917 0.0128 0.7512 -0.3544 + 196ALA O10191 5.773 4.708 4.995 -0.2681 -0.4150 -0.9044 + 197PRO N10192 5.963 4.807 4.954 0.4707 0.1660 -0.0794 + 197PRO CD10193 6.048 4.897 4.878 -0.2028 -0.5230 0.5263 + 197PRO HD110194 5.992 4.975 4.822 1.8290 0.8971 0.3688 + 197PRO HD210195 6.107 4.837 4.805 0.3240 -2.6474 2.5730 + 197PRO CA10196 6.012 4.792 5.088 -0.1611 -0.0838 -0.1364 + 197PRO HA10197 6.005 4.687 5.114 -0.1517 -0.1913 -0.5662 + 197PRO CB10198 6.158 4.842 5.082 0.0574 0.2920 -0.2878 + 197PRO HB110199 6.227 4.759 5.056 -0.1095 0.7250 -2.2279 + 197PRO HB210200 6.187 4.888 5.180 -1.4721 3.8623 -1.3629 + 197PRO CG10201 6.149 4.959 4.977 0.1085 -0.0897 0.9704 + 197PRO HG110202 6.103 5.051 5.019 -0.2059 0.7661 -1.1404 + 197PRO HG210203 6.251 4.971 4.934 0.1180 -0.0376 1.0088 + 197PRO C10204 5.927 4.868 5.191 0.1784 0.4517 0.3137 + 197PRO O10205 5.898 4.823 5.302 -0.3629 0.6179 -0.0989 + 198LEU N10206 5.897 4.999 5.167 -0.3311 -0.1591 -0.1418 + 198LEU HN10207 5.906 5.025 5.071 0.5541 -0.8304 -0.2490 + 198LEU CA10208 5.844 5.102 5.261 -0.3990 0.3597 0.1967 + 198LEU HA10209 5.912 5.097 5.345 0.3305 -2.0518 -0.4552 + 198LEU CB10210 5.842 5.252 5.212 0.2225 -0.6436 0.1259 + 198LEU HB110211 5.755 5.259 5.143 2.0484 -0.3869 -2.3040 + 198LEU HB210212 5.934 5.271 5.152 -0.3722 1.1048 -0.3167 + 198LEU CG10213 5.818 5.367 5.314 -0.7942 0.9684 -0.5458 + 198LEU HG10214 5.747 5.331 5.392 2.7530 -0.3129 2.4113 + 198LEU CD110215 5.950 5.393 5.389 -0.0731 -0.6820 0.0145 + 198LEU HD1110216 6.024 5.427 5.313 1.7658 1.0216 2.4223 + 198LEU HD1210217 5.977 5.295 5.435 -2.5447 -0.3562 2.4305 + 198LEU HD1310218 5.945 5.477 5.461 -1.9625 1.0398 -1.9795 + 198LEU CD210219 5.762 5.498 5.256 -0.3115 0.5575 -0.1627 + 198LEU HD2110220 5.660 5.496 5.212 -0.1151 -0.2973 -0.5946 + 198LEU HD2210221 5.832 5.535 5.178 -1.1944 2.3448 -0.1553 + 198LEU HD2310222 5.758 5.578 5.333 -0.6932 -0.9983 1.4742 + 198LEU C10223 5.710 5.057 5.325 -0.3389 0.0209 -0.3043 + 198LEU O10224 5.683 5.082 5.445 0.1004 -0.3005 -0.4991 + 199PRO N10225 5.614 4.996 5.244 0.0729 -0.9430 -0.2888 + 199PRO CD10226 5.596 5.025 5.100 -0.3054 0.3864 0.1383 + 199PRO HD110227 5.682 5.008 5.032 -2.3914 1.7611 -3.1008 + 199PRO HD210228 5.568 5.132 5.098 0.2474 0.5288 0.0226 + 199PRO CA10229 5.490 4.955 5.310 0.1847 0.2911 -0.5468 + 199PRO HA10230 5.438 5.036 5.358 -0.7633 1.3943 -3.2012 + 199PRO CB10231 5.392 4.926 5.194 -0.3967 -0.3559 0.2087 + 199PRO HB110232 5.312 5.001 5.177 -1.8264 -2.1952 -1.7409 + 199PRO HB210233 5.339 4.829 5.203 0.3327 -0.6415 1.8368 + 199PRO CG10234 5.480 4.937 5.062 -0.5536 -0.2362 -0.4922 + 199PRO HG110235 5.522 4.836 5.042 -0.3587 -0.7859 2.2739 + 199PRO HG210236 5.409 4.975 4.985 0.5265 -1.8494 -2.4067 + 199PRO C10237 5.509 4.827 5.390 -0.5211 0.5720 -0.8482 + 199PRO O10238 5.460 4.817 5.506 -0.7416 -0.1252 -0.1781 + 200ILE N10239 5.581 4.726 5.333 0.1946 -0.2999 0.3611 + 200ILE HN10240 5.616 4.743 5.241 0.1027 -1.9728 -0.0084 + 200ILE CA10241 5.611 4.592 5.394 0.8341 -0.2067 0.9342 + 200ILE HA10242 5.518 4.546 5.425 0.5923 -0.4317 -0.0969 + 200ILE CB10243 5.688 4.506 5.297 -0.2788 -0.7423 -0.1970 + 200ILE HB10244 5.771 4.572 5.266 -0.6043 -0.3844 -0.3192 + 200ILE CG210245 5.742 4.382 5.368 0.1659 -0.3345 0.1336 + 200ILE HG2110246 5.798 4.403 5.461 1.0525 -2.4286 0.1278 + 200ILE HG2210247 5.808 4.319 5.305 -1.0253 -0.0588 -1.4536 + 200ILE HG2310248 5.654 4.327 5.409 0.7928 -0.7834 0.8844 + 200ILE CG110249 5.597 4.471 5.175 -0.5665 -0.2423 -0.6014 + 200ILE HG1110250 5.574 4.567 5.124 -0.5444 0.2250 0.2332 + 200ILE HG1210251 5.504 4.426 5.215 -1.5226 1.6401 -0.5502 + 200ILE CD10252 5.658 4.370 5.077 -0.0948 0.3066 0.6635 + 200ILE HD110253 5.607 4.362 4.978 0.6007 -1.8834 0.4199 + 200ILE HD210254 5.664 4.269 5.123 0.2154 0.1962 0.3805 + 200ILE HD310255 5.762 4.403 5.055 0.6273 -0.9410 2.0454 + 200ILE C10256 5.679 4.613 5.528 -0.6404 0.2489 0.4223 + 200ILE O10257 5.633 4.546 5.623 0.3937 -0.5793 -0.3312 + 201GLY N10258 5.779 4.704 5.534 -0.0186 -0.4174 0.2595 + 201GLY HN10259 5.808 4.753 5.452 -2.0278 1.7761 0.7341 + 201GLY CA10260 5.853 4.739 5.656 0.9521 0.8164 0.5988 + 201GLY HA110261 5.937 4.801 5.629 0.3505 1.6473 0.6138 + 201GLY HA210262 5.888 4.650 5.706 0.3077 1.0393 1.4587 + 201GLY C10263 5.772 4.811 5.769 0.9531 -0.3993 0.4045 + 201GLY O10264 5.768 4.767 5.888 -0.0520 0.2652 0.2135 + 202PHE N10265 5.688 4.910 5.731 -0.1448 0.2783 0.0041 + 202PHE HN10266 5.695 4.923 5.633 0.0195 -5.6186 -1.0922 + 202PHE CA10267 5.588 4.978 5.812 1.0239 -0.0400 -0.2991 + 202PHE HA10268 5.630 4.997 5.910 -1.2077 0.1006 0.6875 + 202PHE CB10269 5.528 5.108 5.754 -0.4290 0.6650 -0.4373 + 202PHE HB110270 5.429 5.132 5.798 -0.1545 1.3467 -0.1833 + 202PHE HB210271 5.518 5.096 5.644 -0.1522 2.3053 -0.6629 + 202PHE CG10272 5.621 5.227 5.777 0.4421 0.1583 0.9620 + 202PHE CD110273 5.748 5.224 5.718 0.1466 0.0717 0.8078 + 202PHE HD110274 5.782 5.135 5.668 -0.3989 -0.2601 1.0252 + 202PHE CE110275 5.832 5.332 5.727 -0.0765 0.2053 0.4716 + 202PHE HE110276 5.930 5.334 5.681 0.0842 2.4461 0.7654 + 202PHE CZ10277 5.789 5.457 5.780 0.5988 -0.5120 0.1787 + 202PHE HZ10278 5.855 5.541 5.800 -0.1112 -0.3285 1.9729 + 202PHE CD210279 5.578 5.343 5.845 0.2655 -0.4949 0.1931 + 202PHE HD210280 5.492 5.358 5.908 1.5308 -0.7897 2.0951 + 202PHE CE210281 5.666 5.457 5.844 0.0434 0.1676 -0.4569 + 202PHE HE210282 5.634 5.546 5.896 -2.8890 -1.1072 0.1791 + 202PHE C10283 5.479 4.880 5.856 0.0147 -0.2823 -0.0100 + 202PHE O10284 5.432 4.887 5.971 -0.2002 -0.2837 0.0149 + 203ALA N10285 5.427 4.792 5.770 -0.4164 -0.2476 0.2787 + 203ALA HN10286 5.454 4.791 5.674 -0.7715 0.2756 0.1698 + 203ALA CA10287 5.332 4.687 5.810 -0.0718 -0.9724 -0.3604 + 203ALA HA10288 5.251 4.746 5.850 0.6641 -1.5656 2.1653 + 203ALA CB10289 5.286 4.600 5.687 0.4315 -0.2282 0.5541 + 203ALA HB110290 5.194 4.541 5.707 2.0658 -2.0397 3.3994 + 203ALA HB210291 5.362 4.523 5.662 0.1540 -0.6960 1.1128 + 203ALA HB310292 5.282 4.661 5.594 0.0422 0.9052 1.2909 + 203ALA C10293 5.371 4.595 5.929 -0.7072 0.6404 0.3428 + 203ALA O10294 5.288 4.577 6.013 -0.5304 0.3090 -0.9495 + 204VAL N10295 5.498 4.539 5.922 0.0333 -0.1060 -0.2894 + 204VAL HN10296 5.567 4.554 5.853 0.0015 -0.4660 -0.3996 + 204VAL CA10297 5.549 4.476 6.037 0.1389 0.5229 -0.2315 + 204VAL HA10298 5.475 4.398 6.049 -0.0100 0.4142 -1.6735 + 204VAL CB10299 5.692 4.419 6.015 0.6726 -0.1326 0.1633 + 204VAL HB10300 5.758 4.500 5.978 -1.9550 1.1929 -2.0431 + 204VAL CG110301 5.759 4.351 6.128 -0.7232 -0.2757 -0.5630 + 204VAL HG1110302 5.703 4.266 6.171 1.4776 -0.3017 2.5951 + 204VAL HG1210303 5.785 4.422 6.209 -2.1436 2.8608 -2.6415 + 204VAL HG1310304 5.854 4.310 6.087 -1.7532 -1.2317 -2.0791 + 204VAL CG210305 5.688 4.319 5.906 0.2683 0.4836 -0.7178 + 204VAL HG2110306 5.672 4.370 5.809 -0.4912 -0.5946 -1.1824 + 204VAL HG2210307 5.606 4.249 5.933 0.7682 -0.7155 -2.1432 + 204VAL HG2310308 5.774 4.249 5.896 -1.0409 -1.6921 1.8227 + 204VAL C10309 5.545 4.555 6.164 -0.6039 0.0994 0.0764 + 204VAL O10310 5.492 4.508 6.263 0.2184 0.5621 0.1162 + 205PHE N10311 5.587 4.677 6.160 0.6750 -0.1402 -0.3284 + 205PHE HN10312 5.625 4.706 6.072 -1.0572 -0.3635 -1.2187 + 205PHE CA10313 5.584 4.769 6.277 0.7657 1.1220 0.0286 + 205PHE HA10314 5.640 4.725 6.359 4.0370 2.5696 -1.2701 + 205PHE CB10315 5.666 4.893 6.245 0.4260 -0.6126 -0.6576 + 205PHE HB110316 5.664 4.911 6.135 -0.8990 1.5009 -0.3389 + 205PHE HB210317 5.775 4.877 6.261 0.3121 -2.0874 -1.1788 + 205PHE CG10318 5.624 5.023 6.311 -0.7864 -0.6532 -0.5225 + 205PHE CD110319 5.606 5.043 6.452 -1.0796 0.0533 -0.0196 + 205PHE HD110320 5.592 4.962 6.522 -1.9185 0.9982 0.9324 + 205PHE CE110321 5.593 5.169 6.510 0.2654 0.7208 -0.7510 + 205PHE HE110322 5.589 5.184 6.616 -0.7142 0.1207 -0.6880 + 205PHE CZ10323 5.584 5.281 6.429 -0.2843 -0.2345 -0.3225 + 205PHE HZ10324 5.571 5.384 6.458 -0.2825 0.0968 -1.4604 + 205PHE CD210325 5.638 5.143 6.234 0.7375 -0.6191 0.4989 + 205PHE HD210326 5.691 5.130 6.141 0.7380 0.6497 0.3032 + 205PHE CE210327 5.606 5.269 6.290 0.0489 -0.0920 0.4744 + 205PHE HE210328 5.630 5.361 6.240 -1.7839 -1.4237 -3.2353 + 205PHE C10329 5.439 4.786 6.334 0.6847 0.6346 0.1675 + 205PHE O10330 5.418 4.780 6.452 -0.0860 0.2389 -0.7191 + 206MET N10331 5.336 4.795 6.247 -0.3458 0.0141 0.0114 + 206MET HN10332 5.348 4.806 6.148 -0.3730 -2.2578 -0.3028 + 206MET CA10333 5.196 4.796 6.289 1.0427 -0.5261 0.2844 + 206MET HA10334 5.191 4.875 6.362 0.4272 0.3472 -0.6650 + 206MET CB10335 5.088 4.817 6.176 0.0877 0.1545 0.2405 + 206MET HB110336 4.985 4.818 6.218 0.2110 1.7808 0.5449 + 206MET HB210337 5.100 4.731 6.107 -1.0953 -0.9015 1.2829 + 206MET CG10338 5.106 4.956 6.114 0.1036 0.3230 -0.5942 + 206MET HG110339 5.022 4.961 6.042 -0.5895 1.6862 0.2485 + 206MET HG210340 5.199 4.961 6.055 2.8611 2.0788 3.4381 + 206MET SD10341 5.097 5.091 6.230 0.5054 0.2457 0.0344 + 206MET CE10342 5.273 5.139 6.236 0.1336 -0.3385 0.4414 + 206MET HE110343 5.308 5.129 6.132 -3.7799 1.1815 -1.2319 + 206MET HE210344 5.325 5.072 6.307 -0.9387 0.0410 1.6368 + 206MET HE310345 5.291 5.242 6.274 -0.3430 -0.0687 -0.0495 + 206MET C10346 5.151 4.669 6.364 -0.8421 0.4207 0.3775 + 206MET O10347 5.091 4.677 6.471 0.0994 0.7228 0.2014 + 207VAL N10348 5.177 4.551 6.313 -0.2484 -0.1492 0.3115 + 207VAL HN10349 5.229 4.530 6.230 0.2226 -1.0533 0.8132 + 207VAL CA10350 5.128 4.428 6.374 -0.7481 0.4002 -0.1158 + 207VAL HA10351 5.022 4.424 6.392 -0.6040 -0.8033 0.5615 + 207VAL CB10352 5.159 4.322 6.271 -0.3056 0.3952 -0.0258 + 207VAL HB10353 5.265 4.329 6.240 -0.4792 0.4793 -0.6272 + 207VAL CG110354 5.133 4.179 6.332 0.6522 0.6263 -0.3625 + 207VAL HG1110355 5.136 4.098 6.255 1.5536 -0.7600 1.0710 + 207VAL HG1210356 5.035 4.169 6.382 0.7274 0.1233 -0.3032 + 207VAL HG1310357 5.215 4.151 6.401 -1.2467 -1.9450 1.0001 + 207VAL CG210358 5.073 4.340 6.144 0.6785 0.5480 -0.4268 + 207VAL HG2110359 5.124 4.272 6.072 -1.2430 -0.9122 -0.4715 + 207VAL HG2210360 5.076 4.445 6.108 1.0187 1.0031 0.8693 + 207VAL HG2310361 4.972 4.300 6.166 1.5869 -2.6588 -1.4338 + 207VAL C10362 5.200 4.405 6.501 -0.3682 0.5369 -0.1001 + 207VAL O10363 5.133 4.357 6.595 0.1146 0.4047 0.4569 + 208HSD N10364 5.332 4.440 6.510 0.7916 -0.0207 0.7992 + 208HSD HN10365 5.385 4.458 6.428 0.1858 -2.5458 -0.2477 + 208HSD CA10366 5.405 4.442 6.631 0.0766 -0.0199 0.7900 + 208HSD HA10367 5.405 4.341 6.668 -0.5766 -0.0990 0.5862 + 208HSD CB10368 5.552 4.484 6.600 0.5001 0.1413 -0.4459 + 208HSD HB110369 5.607 4.533 6.683 -2.3191 1.6009 0.7121 + 208HSD HB210370 5.546 4.561 6.520 2.4373 0.1168 -0.6487 + 208HSD ND110371 5.737 4.303 6.639 0.1885 0.5150 0.0468 + 208HSD HD110372 5.782 4.330 6.724 1.4061 2.0893 -1.0426 + 208HSD CG10373 5.640 4.362 6.559 0.2198 0.0615 -0.2219 + 208HSD CE110374 5.785 4.196 6.571 0.3073 0.1401 -0.3159 + 208HSD HE110375 5.858 4.127 6.613 -1.1483 -0.4994 1.2759 + 208HSD NE210376 5.730 4.191 6.445 -0.5429 1.2196 0.7158 + 208HSD CD210377 5.638 4.292 6.443 -0.3788 0.1930 0.0590 + 208HSD HD210378 5.567 4.297 6.361 -2.0729 -1.9081 1.3109 + 208HSD C10379 5.344 4.532 6.740 -0.2961 0.1291 -0.2455 + 208HSD O10380 5.327 4.485 6.852 -0.4478 -0.0512 0.7501 + 209LEU N10381 5.291 4.657 6.714 0.0109 -0.3333 -0.5344 + 209LEU HN10382 5.303 4.697 6.623 0.8990 -3.4527 -1.9003 + 209LEU CA10383 5.212 4.735 6.804 -0.4208 0.2938 -0.2240 + 209LEU HA10384 5.273 4.767 6.887 2.1182 0.3415 -2.0127 + 209LEU CB10385 5.182 4.874 6.748 -0.6763 -0.3223 -0.2343 + 209LEU HB110386 5.119 4.927 6.822 -6.1486 -3.3245 -2.1701 + 209LEU HB210387 5.122 4.859 6.656 -0.9479 -0.8831 0.0311 + 209LEU CG10388 5.299 4.975 6.716 0.2121 0.5223 0.6300 + 209LEU HG10389 5.366 4.926 6.643 1.5704 1.5632 1.1314 + 209LEU CD110390 5.234 5.101 6.647 -0.3157 0.5432 -0.0600 + 209LEU HD1110391 5.158 5.133 6.722 1.9102 2.2096 1.6298 + 209LEU HD1210392 5.204 5.074 6.543 0.2823 0.7343 -0.2832 + 209LEU HD1310393 5.306 5.185 6.639 2.0541 -1.4272 -0.6909 + 209LEU CD210394 5.365 5.017 6.843 0.6849 -1.0035 -0.4953 + 209LEU HD2110395 5.406 4.933 6.902 2.3895 -0.5515 -0.9910 + 209LEU HD2210396 5.292 5.070 6.908 1.7238 0.5139 -0.5307 + 209LEU HD2310397 5.452 5.081 6.816 -1.8278 2.9169 -0.1464 + 209LEU C10398 5.076 4.669 6.856 0.2582 0.2497 -0.5609 + 209LEU O10399 5.032 4.687 6.971 -0.1115 0.4918 0.3500 + 210ALA N10400 5.011 4.597 6.761 -0.5807 0.5240 -0.3470 + 210ALA HN10401 5.057 4.602 6.673 1.2676 -1.0868 0.4521 + 210ALA CA10402 4.894 4.514 6.796 0.4000 -0.4373 -0.3566 + 210ALA HA10403 4.820 4.576 6.846 -0.7277 0.7342 -3.2782 + 210ALA CB10404 4.832 4.461 6.664 0.8072 0.0680 0.2912 + 210ALA HB110405 4.901 4.393 6.610 0.2096 0.3049 -0.7930 + 210ALA HB210406 4.809 4.544 6.594 -2.9649 -1.8035 -0.9292 + 210ALA HB310407 4.740 4.401 6.675 -0.0684 1.2075 -0.5871 + 210ALA C10408 4.914 4.395 6.890 -0.3455 -0.5920 0.8606 + 210ALA O10409 4.848 4.387 6.985 -0.1896 0.2058 -0.5122 + 211THR N10410 5.018 4.313 6.861 -0.4939 -0.2679 0.5663 + 211THR HN10411 5.080 4.329 6.784 -1.2562 -1.1150 -0.2544 + 211THR CA10412 5.001 4.180 6.907 -0.7408 0.7244 1.0366 + 211THR HA10413 4.905 4.158 6.950 -1.7501 -1.2727 -1.9242 + 211THR CB10414 5.030 4.079 6.796 0.1183 0.1684 0.1058 + 211THR HB10415 5.138 4.073 6.770 -0.1366 0.8460 -1.1560 + 211THR OG110416 4.967 4.123 6.673 -0.6145 0.3335 0.0353 + 211THR HG110417 5.034 4.178 6.632 -1.2059 1.9896 1.1612 + 211THR CG210418 4.963 3.942 6.828 -0.0478 -0.4033 0.3692 + 211THR HG2110419 4.858 3.964 6.854 -0.5141 -1.5638 -0.4710 + 211THR HG2210420 5.007 3.895 6.918 -1.8004 -0.2475 1.3501 + 211THR HG2310421 4.984 3.880 6.739 1.6644 0.5128 0.0695 + 211THR C10422 5.094 4.144 7.028 -0.7384 -0.6845 -0.4494 + 211THR O10423 5.110 4.030 7.070 0.0548 0.1283 0.3663 + 212ILE N10424 5.164 4.254 7.082 -0.8649 0.7164 -0.3161 + 212ILE HN10425 5.157 4.339 7.030 0.4631 -0.2257 -2.1698 + 212ILE CA10426 5.252 4.260 7.197 0.8507 -0.2035 1.7099 + 212ILE HA10427 5.330 4.192 7.166 0.8098 1.0412 -1.4952 + 212ILE CB10428 5.321 4.396 7.209 0.5996 -0.2871 0.2737 + 212ILE HB10429 5.347 4.407 7.316 -0.7929 0.4008 0.5564 + 212ILE CG210430 5.448 4.383 7.125 -0.6072 -0.1268 -0.3789 + 212ILE HG2110431 5.512 4.300 7.162 -2.7705 -2.3717 -1.3718 + 212ILE HG2210432 5.506 4.478 7.123 -2.1872 0.8715 -2.3041 + 212ILE HG2310433 5.430 4.361 7.018 -1.5458 -1.0021 -0.0527 + 212ILE CG110434 5.233 4.521 7.176 0.5269 -0.9773 -0.7784 + 212ILE HG1110435 5.128 4.498 7.205 1.3569 -3.8244 0.4190 + 212ILE HG1210436 5.229 4.540 7.067 -0.2093 -0.9372 -0.7516 + 212ILE CD10437 5.278 4.654 7.247 0.0802 -0.8226 0.1629 + 212ILE HD110438 5.381 4.685 7.221 1.2234 -4.1490 0.1597 + 212ILE HD210439 5.274 4.630 7.355 1.0443 -2.9878 -0.2180 + 212ILE HD310440 5.206 4.737 7.230 3.2371 2.2378 0.7559 + 212ILE C10441 5.200 4.197 7.329 0.2922 -0.6431 0.1356 + 212ILE O10442 5.280 4.109 7.363 -0.2291 -0.2792 0.2751 + 213PRO N10443 5.085 4.224 7.398 -0.5288 0.0001 0.2528 + 213PRO CD10444 4.999 4.334 7.368 0.0610 -0.0656 -0.4241 + 213PRO HD110445 4.979 4.344 7.260 -1.8958 0.4242 -0.0550 + 213PRO HD210446 5.048 4.424 7.412 0.5050 -0.4818 -0.0627 + 213PRO CA10447 5.051 4.157 7.521 -0.4533 -0.7060 -0.7797 + 213PRO HA10448 5.131 4.167 7.593 -0.3381 2.7660 -1.1831 + 213PRO CB10449 4.940 4.254 7.581 -0.0278 -0.2140 0.0486 + 213PRO HB110450 4.978 4.343 7.635 -0.4455 -0.1469 0.2393 + 213PRO HB210451 4.859 4.201 7.636 -0.9450 -0.5550 -1.5622 + 213PRO CG10452 4.875 4.299 7.453 0.0288 0.0970 0.4351 + 213PRO HG110453 4.816 4.225 7.395 1.1723 0.4245 -1.1929 + 213PRO HG210454 4.818 4.393 7.467 -0.7070 -0.1010 -1.1091 + 213PRO C10455 5.008 4.010 7.499 -0.5344 -0.8019 -0.5275 + 213PRO O10456 4.974 3.950 7.594 0.5236 -0.1340 -0.3772 + 214ILE N10457 5.001 3.965 7.370 0.7289 0.1046 -0.5953 + 214ILE HN10458 5.019 4.029 7.296 -0.0964 2.0848 0.8340 + 214ILE CA10459 4.941 3.840 7.346 -0.5875 0.3516 -0.6128 + 214ILE HA10460 4.882 3.808 7.430 -2.2165 1.1932 -1.3988 + 214ILE CB10461 4.841 3.854 7.229 0.3534 -0.6320 0.5894 + 214ILE HB10462 4.899 3.871 7.136 -1.9423 -2.2655 -1.2587 + 214ILE CG210463 4.780 3.711 7.203 0.2344 -0.3920 -0.8542 + 214ILE HG2110464 4.848 3.637 7.155 0.1139 -0.6665 -0.6072 + 214ILE HG2210465 4.687 3.701 7.144 1.3465 0.2730 -2.8023 + 214ILE HG2310466 4.739 3.667 7.296 1.1302 0.0827 -0.2170 + 214ILE CG110467 4.736 3.961 7.254 0.5701 0.8330 -0.5403 + 214ILE HG1110468 4.780 4.060 7.277 -1.2655 0.9982 2.7546 + 214ILE HG1210469 4.689 3.931 7.349 0.9902 2.0438 0.0699 + 214ILE CD10470 4.620 3.982 7.161 0.9361 0.6006 -0.3038 + 214ILE HD110471 4.657 4.026 7.066 1.8964 -1.1775 -0.7940 + 214ILE HD210472 4.549 4.048 7.216 0.3169 -2.0203 2.2651 + 214ILE HD310473 4.570 3.885 7.145 1.8700 0.3556 -1.9566 + 214ILE C10474 5.038 3.725 7.333 -0.4818 -0.0190 -0.0875 + 214ILE O10475 5.050 3.627 7.407 0.4182 -0.4936 -0.4749 + 215THR N10476 5.127 3.742 7.229 -0.0471 -1.0750 -0.0762 + 215THR HN10477 5.129 3.820 7.168 -0.6607 0.6170 1.9631 + 215THR CA10478 5.231 3.638 7.207 0.3790 0.4060 0.3555 + 215THR HA10479 5.232 3.564 7.285 0.0191 -0.1490 -0.1578 + 215THR CB10480 5.211 3.569 7.074 -0.0876 -0.0788 -0.5610 + 215THR HB10481 5.295 3.499 7.053 -0.8962 -1.2587 -0.0148 + 215THR OG110482 5.189 3.671 6.969 -0.1756 -0.2528 0.2718 + 215THR HG110483 5.187 3.629 6.883 0.8096 2.5633 -1.2545 + 215THR CG210484 5.087 3.481 7.066 -0.2044 0.1212 0.0128 + 215THR HG2110485 5.080 3.400 7.141 -1.3803 1.1143 1.0132 + 215THR HG2210486 5.082 3.437 6.964 -2.3943 -0.5430 0.3731 + 215THR HG2310487 4.998 3.546 7.076 0.8922 1.6870 0.0054 + 215THR C10488 5.376 3.690 7.195 0.2226 -0.3410 0.0651 + 215THR O10489 5.476 3.620 7.180 -0.7356 0.4606 -0.1983 + 216GLY N10490 5.383 3.826 7.190 -0.2064 0.3060 0.0729 + 216GLY HN10491 5.298 3.876 7.198 0.6808 1.9916 -0.5016 + 216GLY CA10492 5.497 3.907 7.170 -0.3536 0.2403 -0.9375 + 216GLY HA110493 5.575 3.836 7.193 -0.0269 -0.1540 -3.0534 + 216GLY HA210494 5.484 3.990 7.238 2.8926 0.1407 -0.0347 + 216GLY C10495 5.505 3.954 7.022 0.2668 -0.5697 -0.0694 + 216GLY O10496 5.563 4.060 7.000 0.6467 -0.3512 -0.4637 + 217THR N10497 5.436 3.881 6.932 0.4597 0.1567 -0.0949 + 217THR HN10498 5.393 3.805 6.980 1.0457 0.0730 0.3096 + 217THR CA10499 5.415 3.893 6.789 0.2135 -0.6383 0.5935 + 217THR HA10500 5.314 3.868 6.760 -0.9968 1.4546 2.6731 + 217THR CB10501 5.435 4.040 6.739 0.1946 -0.4404 0.3373 + 217THR HB10502 5.536 4.081 6.759 -0.6425 1.3920 1.0091 + 217THR OG110503 5.362 4.131 6.821 0.4946 -0.0885 -0.5929 + 217THR HG110504 5.411 4.125 6.903 -2.0203 0.0187 1.0318 + 217THR CG210505 5.399 4.064 6.593 -0.2097 0.4647 -0.4551 + 217THR HG2110506 5.451 4.005 6.515 -0.2421 0.3119 -0.3614 + 217THR HG2210507 5.406 4.172 6.565 -1.1998 0.5441 -0.4205 + 217THR HG2310508 5.293 4.032 6.580 -0.0770 0.0230 -0.4338 + 217THR C10509 5.518 3.815 6.713 0.0756 0.2116 0.1056 + 217THR O10510 5.634 3.852 6.707 -0.1519 -1.1762 -0.3695 + 218GLY N10511 5.485 3.697 6.653 0.1394 0.2605 -0.3780 + 218GLY HN10512 5.392 3.662 6.667 0.0896 0.8486 0.9479 + 218GLY CA10513 5.587 3.610 6.594 -0.4217 -0.1019 0.0590 + 218GLY HA110514 5.551 3.510 6.613 -0.9080 0.1947 0.7036 + 218GLY HA210515 5.690 3.626 6.623 -0.1828 -1.0450 -0.2170 + 218GLY C10516 5.587 3.628 6.446 0.4703 -0.0802 -0.2129 + 218GLY O10517 5.691 3.683 6.399 -0.3336 -0.4553 0.3153 + 219ILE N10518 5.476 3.595 6.372 -0.2031 0.3687 -0.3286 + 219ILE HN10519 5.407 3.550 6.427 -0.9170 2.5906 0.7401 + 219ILE CA10520 5.430 3.629 6.237 0.4139 0.0010 -0.3032 + 219ILE HA10521 5.343 3.564 6.233 0.5968 -0.3794 1.3240 + 219ILE CB10522 5.385 3.775 6.217 -0.4250 0.4558 0.4904 + 219ILE HB10523 5.336 3.785 6.118 1.5800 -0.4903 -0.6627 + 219ILE CG210524 5.274 3.800 6.327 0.3644 0.7411 -0.2058 + 219ILE HG2110525 5.212 3.885 6.291 -1.4198 -0.3751 0.1321 + 219ILE HG2210526 5.314 3.824 6.428 -1.8658 -0.6665 1.0975 + 219ILE HG2310527 5.213 3.707 6.334 1.0635 0.3662 1.4279 + 219ILE CG110528 5.492 3.890 6.211 -0.5017 0.7708 0.0246 + 219ILE HG1110529 5.569 3.861 6.136 -0.5966 0.0342 0.2096 + 219ILE HG1210530 5.551 3.890 6.305 1.3291 0.0065 -1.0840 + 219ILE CD10531 5.433 4.031 6.188 -0.3183 0.3157 0.7073 + 219ILE HD110532 5.391 4.066 6.284 -1.4030 -0.9584 0.7173 + 219ILE HD210533 5.364 4.009 6.103 -0.1100 -1.5225 0.9657 + 219ILE HD310534 5.510 4.102 6.151 1.7221 -1.0263 2.1813 + 219ILE C10535 5.519 3.582 6.126 0.1737 0.1005 0.2275 + 219ILE O10536 5.484 3.577 6.006 -0.4642 -0.0467 0.4639 + 220ASN N10537 5.649 3.567 6.160 0.1412 0.0428 -0.5827 + 220ASN HN10538 5.675 3.588 6.254 -0.6277 0.3646 -0.4327 + 220ASN CA10539 5.750 3.511 6.074 -0.5187 -0.3110 -0.0258 + 220ASN HA10540 5.710 3.491 5.976 -1.2897 0.0164 0.2172 + 220ASN CB10541 5.872 3.603 6.062 0.4065 -0.2526 -0.2842 + 220ASN HB110542 5.927 3.630 6.155 -0.7850 1.1424 0.0628 + 220ASN HB210543 5.844 3.700 6.014 1.2857 1.1903 1.9273 + 220ASN CG10544 5.987 3.542 5.973 0.1612 -0.3634 -0.5045 + 220ASN OD110545 6.009 3.421 5.976 0.2525 -0.0424 0.1515 + 220ASN ND210546 6.064 3.622 5.898 -0.6666 -0.6693 -0.3495 + 220ASN HD2110547 6.133 3.577 5.842 -0.0300 -0.9010 0.5875 + 220ASN HD2210548 6.049 3.721 5.892 -0.3753 -0.4795 1.4837 + 220ASN C10549 5.785 3.388 6.152 -0.2198 0.2619 0.3208 + 220ASN O10550 5.842 3.407 6.259 0.0656 -0.0677 0.2045 + 221PRO N10551 5.779 3.261 6.117 0.9104 -0.3574 0.4493 + 221PRO CD10552 5.701 3.226 6.001 -0.0552 -0.5162 0.5073 + 221PRO HD110553 5.773 3.234 5.917 -1.3394 -2.3154 -0.8517 + 221PRO HD210554 5.615 3.294 5.979 2.5431 2.7027 -0.4544 + 221PRO CA10555 5.820 3.148 6.196 0.4833 -0.0163 -0.8071 + 221PRO HA10556 5.767 3.152 6.290 0.0374 0.7558 -1.0834 + 221PRO CB10557 5.775 3.026 6.105 0.2152 -0.0139 0.5147 + 221PRO HB110558 5.753 2.936 6.166 -2.1250 -0.9231 -1.5060 + 221PRO HB210559 5.858 3.004 6.034 -2.0094 -1.7662 -1.7519 + 221PRO CG10560 5.658 3.080 6.030 0.3264 -0.8011 0.0525 + 221PRO HG110561 5.623 3.025 5.940 1.3293 -0.4277 -0.5878 + 221PRO HG210562 5.567 3.091 6.092 -1.2244 -0.6379 -2.1523 + 221PRO C10563 5.973 3.144 6.232 -0.0421 0.0857 0.5047 + 221PRO O10564 6.004 3.099 6.342 -0.4413 -0.7961 -0.5163 + 222ALA N10565 6.063 3.186 6.140 -0.0970 0.0036 0.0701 + 222ALA HN10566 6.038 3.239 6.060 -1.8427 -0.4066 0.3094 + 222ALA CA10567 6.205 3.183 6.145 -0.3149 0.0286 -0.0319 + 222ALA HA10568 6.231 3.079 6.161 -2.7999 -0.5336 0.8040 + 222ALA CB10569 6.255 3.244 6.012 0.3352 0.1599 1.0601 + 222ALA HB110570 6.210 3.186 5.928 -0.0891 -0.0396 1.4249 + 222ALA HB210571 6.365 3.235 5.996 0.0386 0.4313 -1.7725 + 222ALA HB310572 6.226 3.350 5.995 -0.6398 -0.3918 -1.2526 + 222ALA C10573 6.256 3.260 6.255 0.2183 0.5667 0.0743 + 222ALA O10574 6.343 3.215 6.329 -0.3331 -0.2377 -0.2324 + 223ARG N10575 6.198 3.381 6.277 0.0888 0.2147 0.2567 + 223ARG HN10576 6.127 3.422 6.220 -0.6122 0.5735 1.3428 + 223ARG CA10577 6.214 3.472 6.388 -0.5825 -0.2676 -0.2593 + 223ARG HA10578 6.312 3.517 6.396 -1.7390 2.3595 0.4088 + 223ARG CB10579 6.123 3.592 6.370 0.7117 -0.1818 -0.3039 + 223ARG HB110580 6.016 3.562 6.357 0.5071 0.4786 -0.1623 + 223ARG HB210581 6.147 3.637 6.271 1.8764 0.9787 0.4807 + 223ARG CG10582 6.124 3.704 6.474 -0.5094 -0.8581 -0.3835 + 223ARG HG110583 6.112 3.802 6.423 0.7225 -0.1706 0.5984 + 223ARG HG210584 6.225 3.697 6.519 -0.6824 -0.0682 0.1432 + 223ARG CD10585 6.005 3.713 6.571 0.1359 -0.3347 0.3581 + 223ARG HD110586 5.979 3.609 6.600 2.4938 -1.5248 -1.3741 + 223ARG HD210587 5.920 3.767 6.526 -0.4208 -0.3434 1.3710 + 223ARG NE10588 6.046 3.797 6.695 0.3390 0.3394 -0.3328 + 223ARG HE10589 5.983 3.872 6.713 -2.2935 -1.1588 -2.6340 + 223ARG CZ10590 6.106 3.747 6.802 0.2180 -0.2085 0.4887 + 223ARG NH110591 6.175 3.634 6.805 -0.2798 -0.3686 0.4034 + 223ARG HH1110592 6.184 3.572 6.727 -0.1430 -1.2485 1.1038 + 223ARG HH1210593 6.197 3.603 6.897 1.8078 -0.1644 0.0349 + 223ARG NH210594 6.096 3.805 6.916 0.3711 -0.3692 -0.7179 + 223ARG HH2110595 6.042 3.889 6.920 -1.8749 -1.6624 -2.1340 + 223ARG HH2210596 6.143 3.765 6.995 -1.4238 -0.2499 0.4589 + 223ARG C10597 6.179 3.414 6.524 -0.1934 -0.5656 -0.5033 + 223ARG O10598 6.245 3.447 6.622 -0.4523 0.5782 -0.2526 + 224SER N10599 6.077 3.333 6.532 -0.0737 -0.7465 0.1658 + 224SER HN10600 6.015 3.316 6.456 -0.6572 -0.5627 0.5859 + 224SER CA10601 6.046 3.258 6.658 0.7257 -0.5163 0.4167 + 224SER HA10602 6.068 3.322 6.743 -1.1623 -0.7009 1.0995 + 224SER CB10603 5.890 3.216 6.656 0.1708 0.4119 0.1407 + 224SER HB110604 5.862 3.153 6.743 -0.9479 1.2717 0.4345 + 224SER HB210605 5.869 3.154 6.567 0.3593 0.5415 0.0058 + 224SER OG10606 5.805 3.337 6.648 0.0806 1.1344 -0.2595 + 224SER HG110607 5.827 3.402 6.714 -0.6746 -1.1912 2.4686 + 224SER C10608 6.128 3.130 6.665 -0.0323 0.3897 0.2470 + 224SER O10609 6.177 3.092 6.774 -0.4644 -0.7377 -0.6356 + 225PHE N10610 6.156 3.055 6.550 -0.0163 -0.3786 0.4191 + 225PHE HN10611 6.125 3.076 6.457 0.4065 0.9521 0.5654 + 225PHE CA10612 6.239 2.933 6.554 0.0182 -0.5188 -0.6013 + 225PHE HA10613 6.191 2.875 6.631 1.2339 1.4622 1.8023 + 225PHE CB10614 6.234 2.869 6.414 0.6720 -0.0823 -0.1599 + 225PHE HB110615 6.270 2.945 6.342 2.3300 2.1176 2.7538 + 225PHE HB210616 6.125 2.846 6.409 0.3511 1.3351 -0.0700 + 225PHE CG10617 6.321 2.740 6.415 0.7926 -0.0803 -0.1928 + 225PHE CD110618 6.276 2.628 6.485 0.0956 -0.6457 -0.2821 + 225PHE HD110619 6.188 2.633 6.547 1.5754 -0.9338 1.9914 + 225PHE CE110620 6.356 2.517 6.474 0.1675 0.4207 -0.2567 + 225PHE HE110621 6.320 2.423 6.515 -1.8200 0.7352 -1.1995 + 225PHE CZ10622 6.475 2.518 6.396 -0.0524 -0.0461 -0.0443 + 225PHE HZ10623 6.540 2.432 6.385 0.1955 0.1814 -0.3945 + 225PHE CD210624 6.441 2.746 6.339 0.0350 -0.4123 0.0199 + 225PHE HD210625 6.461 2.838 6.286 -1.3983 1.3446 2.2966 + 225PHE CE210626 6.523 2.634 6.332 0.7001 -0.0333 0.2953 + 225PHE HE210627 6.615 2.632 6.276 0.3188 0.6551 -0.3660 + 225PHE C10628 6.383 2.964 6.605 -0.3540 0.2373 0.1482 + 225PHE O10629 6.437 2.889 6.684 0.0653 0.5355 -0.4401 + 226GLY N10630 6.446 3.078 6.562 0.2551 0.6555 -0.6541 + 226GLY HN10631 6.399 3.141 6.500 -0.6863 1.1068 0.4779 + 226GLY CA10632 6.583 3.111 6.587 0.2249 0.1520 -0.0818 + 226GLY HA110633 6.603 3.201 6.530 -0.6402 -0.2553 -1.0661 + 226GLY HA210634 6.647 3.035 6.544 0.2486 0.9475 -1.5234 + 226GLY C10635 6.618 3.144 6.723 -0.1871 0.1321 0.0633 + 226GLY O10636 6.717 3.111 6.786 -0.1229 0.2575 -0.4393 + 227ALA N10637 6.526 3.222 6.785 -0.0412 -0.2111 -0.7669 + 227ALA HN10638 6.440 3.245 6.739 0.5334 0.9256 -1.3213 + 227ALA CA10639 6.528 3.256 6.922 0.7113 0.0143 1.0113 + 227ALA HA10640 6.622 3.304 6.943 0.6007 0.5501 0.2945 + 227ALA CB10641 6.402 3.344 6.947 -0.7526 -0.5325 0.0060 + 227ALA HB110642 6.310 3.282 6.940 -0.6171 -0.7657 0.2866 + 227ALA HB210643 6.392 3.412 6.859 -0.0205 -0.3843 0.0308 + 227ALA HB310644 6.407 3.411 7.035 0.2434 1.4717 -1.4906 + 227ALA C10645 6.521 3.130 7.010 0.2681 0.1147 -0.6396 + 227ALA O10646 6.593 3.120 7.110 0.1777 -0.4864 -0.3211 + 228ALA N10647 6.433 3.031 6.972 -0.5591 -0.2260 0.0222 + 228ALA HN10648 6.377 3.046 6.891 -3.0295 -1.3802 1.3758 + 228ALA CA10649 6.406 2.912 7.051 0.2578 0.4135 -0.0242 + 228ALA HA10650 6.383 2.943 7.152 -0.7765 -1.8333 0.4948 + 228ALA CB10651 6.284 2.843 6.994 0.1053 0.3048 0.3385 + 228ALA HB110652 6.204 2.913 6.963 -0.1306 -0.7504 -1.5939 + 228ALA HB210653 6.251 2.769 7.070 -1.7602 -0.0786 -0.7739 + 228ALA HB310654 6.318 2.791 6.901 0.5802 -2.0604 1.7318 + 228ALA C10655 6.523 2.823 7.070 -0.3189 0.3092 -0.1002 + 228ALA O10656 6.559 2.785 7.178 -0.5348 -0.1690 -0.1630 + 229VAL N10657 6.601 2.795 6.955 0.5807 -0.0136 -0.4526 + 229VAL HN10658 6.561 2.825 6.869 -0.3291 0.7407 0.2188 + 229VAL CA10659 6.715 2.709 6.952 0.0715 0.9970 0.6214 + 229VAL HA10660 6.684 2.616 6.997 1.2925 0.5402 0.5407 + 229VAL CB10661 6.759 2.678 6.804 0.3287 -0.0892 0.4343 + 229VAL HB10662 6.776 2.775 6.754 -1.7827 0.8790 1.4861 + 229VAL CG110663 6.892 2.591 6.799 0.2620 0.3373 0.6696 + 229VAL HG1110664 6.923 2.553 6.699 1.6191 -0.6643 1.4392 + 229VAL HG1210665 6.895 2.505 6.869 1.2326 -0.1635 0.0438 + 229VAL HG1310666 6.982 2.655 6.807 0.3413 0.5441 -1.3974 + 229VAL CG210667 6.641 2.633 6.717 0.3267 -0.5024 -0.0473 + 229VAL HG2110668 6.642 2.523 6.725 0.1142 -0.4238 1.3555 + 229VAL HG2210669 6.648 2.663 6.610 -1.6161 1.7175 0.3635 + 229VAL HG2310670 6.543 2.674 6.751 -1.1703 -2.6403 -1.5705 + 229VAL C10671 6.835 2.755 7.039 0.4274 -0.0254 -0.0432 + 229VAL O10672 6.900 2.673 7.101 -0.2813 0.2769 -0.0644 + 230ILE N10673 6.856 2.885 7.041 0.3885 0.3037 -0.0311 + 230ILE HN10674 6.795 2.941 6.986 0.9909 -0.8147 -1.9324 + 230ILE CA10675 6.967 2.945 7.109 0.5388 -1.1950 0.2259 + 230ILE HA10676 7.053 2.879 7.103 1.7049 0.3518 -0.8439 + 230ILE CB10677 7.016 3.073 7.030 0.4525 0.3831 -0.0844 + 230ILE HB10678 6.945 3.157 7.044 1.5928 1.2007 1.0701 + 230ILE CG210679 7.142 3.136 7.103 -0.1609 0.0978 0.2659 + 230ILE HG2110680 7.170 3.229 7.049 -1.2499 0.6057 0.5498 + 230ILE HG2210681 7.228 3.065 7.101 0.9754 1.2026 3.4222 + 230ILE HG2310682 7.129 3.177 7.205 0.8437 -0.5538 0.6748 + 230ILE CG110683 7.038 3.051 6.879 0.1846 0.9250 -0.7567 + 230ILE HG1110684 7.075 3.150 6.844 0.9550 1.6296 1.8600 + 230ILE HG1210685 6.938 3.022 6.841 -1.7261 0.1978 4.0769 + 230ILE CD10686 7.141 2.939 6.850 -0.2471 0.6606 0.1144 + 230ILE HD110687 7.082 2.845 6.859 0.4086 0.2204 -0.0480 + 230ILE HD210688 7.224 2.952 6.923 -1.2539 0.7910 1.2648 + 230ILE HD310689 7.170 2.958 6.744 1.0001 1.7121 0.6172 + 230ILE C10690 6.941 2.958 7.258 -0.6454 0.3183 -0.4265 + 230ILE O10691 7.032 2.938 7.346 0.1791 0.3814 -0.0154 + 231ILE N10692 6.814 2.992 7.303 0.1359 1.1239 -0.1522 + 231ILE HN10693 6.759 3.025 7.226 -0.7412 -1.5032 -0.7766 + 231ILE CA10694 6.777 2.999 7.439 0.6423 0.2626 -0.9546 + 231ILE HA10695 6.867 3.035 7.486 -1.7847 4.6136 0.9754 + 231ILE CB10696 6.654 3.096 7.464 -0.4229 -0.1484 -1.1098 + 231ILE HB10697 6.688 3.180 7.399 2.5006 -1.6266 -1.6607 + 231ILE CG210698 6.519 3.034 7.417 0.4657 -0.0728 0.1316 + 231ILE HG2110699 6.442 3.114 7.408 -0.9580 -1.5878 -2.9525 + 231ILE HG2210700 6.478 2.958 7.487 -2.0934 0.1221 -1.0105 + 231ILE HG2310701 6.527 2.990 7.315 0.3842 -0.2201 0.1892 + 231ILE CG110702 6.647 3.143 7.609 -0.4360 0.1377 -0.2278 + 231ILE HG1110703 6.627 3.054 7.673 1.5679 -0.4808 -0.3792 + 231ILE HG1210704 6.563 3.213 7.629 0.2168 1.4806 -1.9824 + 231ILE CD10705 6.778 3.213 7.659 -0.3363 0.4105 -0.5741 + 231ILE HD110706 6.805 3.300 7.597 1.4781 0.0069 -0.3861 + 231ILE HD210707 6.866 3.145 7.654 -0.6326 0.0559 -1.0738 + 231ILE HD310708 6.771 3.248 7.765 -1.2915 0.7395 -0.7345 + 231ILE C10709 6.742 2.871 7.498 0.2116 0.6390 0.5934 + 231ILE O10710 6.763 2.843 7.616 -0.3343 -0.3136 0.3717 + 232ASN N10711 6.700 2.775 7.414 0.3725 -0.9759 -0.9542 + 232ASN HN10712 6.703 2.803 7.319 -0.0430 0.9816 -0.4358 + 232ASN CA10713 6.652 2.639 7.451 -0.0278 -0.1974 0.4761 + 232ASN HA10714 6.591 2.594 7.375 -1.1485 -0.0139 1.2374 + 232ASN CB10715 6.779 2.552 7.449 0.0542 0.6432 -0.1333 + 232ASN HB110716 6.843 2.581 7.535 0.1465 -0.6058 0.2285 + 232ASN HB210717 6.841 2.559 7.357 -0.0298 -3.0028 -0.6187 + 232ASN CG10718 6.767 2.401 7.462 0.0316 0.3972 0.0283 + 232ASN OD110719 6.659 2.347 7.423 -0.2794 -0.0928 -0.3030 + 232ASN ND210720 6.867 2.325 7.512 1.0486 -0.3237 -0.2044 + 232ASN HD2110721 6.838 2.234 7.543 0.2193 0.2431 0.7795 + 232ASN HD2210722 6.956 2.369 7.525 -0.0879 2.2405 -0.5942 + 232ASN C10723 6.565 2.625 7.577 -0.1198 -0.2911 -0.4124 + 232ASN O10724 6.592 2.558 7.670 0.0442 0.4699 0.3962 + 233ASP N10725 6.452 2.695 7.575 -0.2843 0.1649 0.2694 + 233ASP HN10726 6.432 2.759 7.501 -2.3592 0.2982 0.8646 + 233ASP CA10727 6.374 2.712 7.698 -0.2632 0.5241 0.3063 + 233ASP HA10728 6.414 2.649 7.776 1.8899 0.8289 -0.5011 + 233ASP CB10729 6.356 2.865 7.727 0.1700 -0.0124 0.3377 + 233ASP HB110730 6.282 2.899 7.652 0.9106 0.6896 -0.0856 + 233ASP HB210731 6.449 2.916 7.696 -1.3904 2.0586 -1.1799 + 233ASP CG10732 6.322 2.888 7.871 -0.2413 -0.3472 0.3741 + 233ASP OD110733 6.295 2.791 7.951 0.0362 -0.1594 -0.7471 + 233ASP OD210734 6.307 3.009 7.910 0.1781 0.0249 -0.1829 + 233ASP C10735 6.240 2.642 7.689 -0.3799 0.4103 -0.1499 + 233ASP O10736 6.169 2.658 7.586 1.0421 -0.1071 -0.1280 + 234LYS N10737 6.193 2.571 7.796 0.3162 -0.2985 0.5139 + 234LYS HN10738 6.246 2.588 7.879 1.6001 0.2654 -0.3897 + 234LYS CA10739 6.075 2.478 7.793 -0.3526 -0.4079 0.2568 + 234LYS HA10740 6.113 2.401 7.727 -1.5988 -1.1957 0.4211 + 234LYS CB10741 6.064 2.408 7.937 0.1607 -0.4976 -0.4186 + 234LYS HB110742 6.085 2.488 8.011 2.8770 -0.4012 -1.1706 + 234LYS HB210743 6.153 2.346 7.960 1.0748 1.7286 2.5097 + 234LYS CG10744 5.938 2.327 7.982 0.2206 -0.4123 0.9552 + 234LYS HG110745 5.986 2.245 8.039 1.8905 -1.7777 -2.1895 + 234LYS HG210746 5.891 2.287 7.889 -0.1734 1.1225 0.4533 + 234LYS CD10747 5.829 2.405 8.056 0.1441 -0.0348 -0.5583 + 234LYS HD110748 5.802 2.477 7.976 -0.8031 1.0059 0.6574 + 234LYS HD210749 5.860 2.474 8.137 -1.7138 -0.9138 0.9705 + 234LYS CE10750 5.706 2.334 8.111 0.2905 -0.1305 -0.5539 + 234LYS HE110751 5.621 2.405 8.123 2.0525 1.9165 0.5550 + 234LYS HE210752 5.733 2.288 8.208 -2.4423 -1.1477 -0.1792 + 234LYS NZ10753 5.670 2.232 8.019 0.2543 -0.2153 0.4436 + 234LYS HZ110754 5.653 2.259 7.920 -0.4451 0.0137 0.6168 + 234LYS HZ210755 5.583 2.183 8.049 0.7022 0.4133 3.0497 + 234LYS HZ310756 5.741 2.158 8.003 0.7830 0.5010 -0.5954 + 234LYS C10757 5.942 2.536 7.748 -0.6203 -0.2304 -0.1863 + 234LYS O10758 5.873 2.475 7.669 0.4600 -0.4683 0.1537 + 235LYS N10759 5.904 2.653 7.801 0.5307 0.1865 -0.0184 + 235LYS HN10760 5.966 2.695 7.866 0.1075 0.0724 0.4684 + 235LYS CA10761 5.786 2.728 7.769 0.3714 0.1450 0.0158 + 235LYS HA10762 5.698 2.668 7.786 -1.1894 1.8461 -1.5201 + 235LYS CB10763 5.777 2.856 7.858 -0.4040 -0.8267 -0.0746 + 235LYS HB110764 5.856 2.928 7.826 -1.7545 0.2047 -1.2549 + 235LYS HB210765 5.806 2.817 7.958 -2.5189 -2.9035 -0.1816 + 235LYS CG10766 5.639 2.930 7.852 0.4228 -0.4094 0.0822 + 235LYS HG110767 5.634 2.966 7.748 0.0276 -0.7503 -0.0206 + 235LYS HG210768 5.624 3.020 7.915 -2.0594 0.3177 -1.3875 + 235LYS CD10769 5.512 2.840 7.876 0.9648 -0.1156 -0.0534 + 235LYS HD110770 5.540 2.782 7.966 1.9675 1.0161 0.3977 + 235LYS HD210771 5.497 2.758 7.803 2.2601 -1.7734 1.4489 + 235LYS CE10772 5.376 2.916 7.888 -0.2480 0.2371 0.2282 + 235LYS HE110773 5.367 2.967 7.986 1.1734 1.0305 -0.0361 + 235LYS HE210774 5.294 2.841 7.883 -0.2102 0.1563 0.7440 + 235LYS NZ10775 5.353 3.018 7.784 0.0515 -0.3038 0.4436 + 235LYS HZ110776 5.256 3.052 7.801 0.5599 0.4794 1.9723 + 235LYS HZ210777 5.358 2.983 7.687 -0.6728 1.0139 -0.0953 + 235LYS HZ310778 5.409 3.105 7.793 -1.0923 0.5080 -0.0865 + 235LYS C10779 5.783 2.769 7.632 0.3452 0.0057 0.0015 + 235LYS O10780 5.680 2.753 7.568 0.0716 0.0380 -0.1925 + 236ALA N10781 5.898 2.821 7.580 -0.1376 -0.0934 -0.2761 + 236ALA HN10782 5.979 2.819 7.639 1.2586 -0.1285 -2.0909 + 236ALA CA10783 5.911 2.866 7.440 -0.4947 -0.1767 0.1845 + 236ALA HA10784 5.836 2.938 7.411 0.3230 0.8686 0.6250 + 236ALA CB10785 6.054 2.928 7.405 0.2810 -0.4534 -0.3513 + 236ALA HB110786 6.122 2.854 7.359 0.4147 0.4093 -1.5873 + 236ALA HB210787 6.099 2.963 7.501 -0.5863 -1.8039 0.5890 + 236ALA HB310788 6.052 3.006 7.326 0.9269 -0.8987 -0.8164 + 236ALA C10789 5.890 2.743 7.344 0.4683 0.3007 0.0825 + 236ALA O10790 5.829 2.756 7.237 -0.1347 0.0560 -0.2237 + 237TRP N10791 5.940 2.626 7.386 -0.1931 0.3960 0.2067 + 237TRP HN10792 6.002 2.617 7.464 0.8288 -2.9963 -0.8334 + 237TRP CA10793 5.930 2.499 7.311 0.3592 0.0284 -0.1578 + 237TRP HA10794 5.939 2.514 7.205 -1.2496 1.6208 -0.1400 + 237TRP CB10795 6.017 2.387 7.360 -0.3491 0.1489 -0.0140 + 237TRP HB110796 5.983 2.293 7.310 -1.2095 1.0632 -1.2150 + 237TRP HB210797 5.996 2.369 7.467 -2.6809 -0.6185 -0.5222 + 237TRP CG10798 6.163 2.413 7.336 0.9713 -0.1404 -0.3578 + 237TRP CD110799 6.263 2.405 7.426 -0.5203 0.0433 -0.4062 + 237TRP HD110800 6.243 2.387 7.531 0.2582 -0.5899 -0.3629 + 237TRP NE110801 6.387 2.415 7.361 -0.2131 -0.4216 -0.4379 + 237TRP HE110802 6.477 2.415 7.399 -0.2507 1.4351 -0.2673 + 237TRP CE210803 6.361 2.429 7.225 -0.1607 0.3231 0.4062 + 237TRP CD210804 6.220 2.425 7.204 -0.4853 0.1788 0.0709 + 237TRP CE310805 6.170 2.448 7.076 0.3788 -0.1008 0.0671 + 237TRP HE310806 6.063 2.453 7.061 0.1554 -2.4845 0.5467 + 237TRP CZ310807 6.262 2.470 6.977 0.0850 0.3648 -0.7389 + 237TRP HZ310808 6.227 2.483 6.875 0.9363 -0.5964 -1.1824 + 237TRP CZ210809 6.451 2.439 7.124 0.2057 0.4223 0.4965 + 237TRP HZ210810 6.557 2.431 7.138 -0.0369 -1.2933 1.6592 + 237TRP CH210811 6.402 2.472 6.994 -0.3352 0.1297 -0.0682 + 237TRP HH210812 6.472 2.470 6.912 0.7284 -3.6366 0.7526 + 237TRP C10813 5.788 2.451 7.316 0.7825 -0.0496 -0.5894 + 237TRP O10814 5.744 2.391 7.217 -0.4085 0.1104 0.7010 + 238ASP N10815 5.714 2.477 7.425 0.4775 -0.4900 -0.0724 + 238ASP HN10816 5.755 2.523 7.504 -0.1279 2.9660 -1.5815 + 238ASP CA10817 5.580 2.424 7.439 -0.1632 -0.4087 0.1208 + 238ASP HA10818 5.575 2.322 7.404 0.5344 -0.3958 -0.0182 + 238ASP CB10819 5.528 2.445 7.584 -0.4615 0.0199 -0.1318 + 238ASP HB110820 5.418 2.444 7.594 -0.5617 -1.0400 -1.0952 + 238ASP HB210821 5.565 2.540 7.627 -0.8290 0.1355 -0.0758 + 238ASP CG10822 5.587 2.337 7.672 0.2442 0.8476 0.6060 + 238ASP OD110823 5.629 2.230 7.620 0.2428 -0.1161 -0.1434 + 238ASP OD210824 5.585 2.354 7.795 0.0999 0.8173 0.1770 + 238ASP C10825 5.475 2.497 7.348 0.1020 1.1216 0.5547 + 238ASP O10826 5.383 2.434 7.296 -0.2956 -0.2556 -0.3112 + 239ASP N10827 5.491 2.630 7.333 0.4391 0.3039 0.7781 + 239ASP HN10828 5.562 2.682 7.381 1.1121 0.0336 0.0944 + 239ASP CA10829 5.398 2.713 7.256 0.1931 -0.2329 0.1200 + 239ASP HA10830 5.305 2.661 7.239 0.4821 -0.0088 -2.5439 + 239ASP CB10831 5.404 2.854 7.335 -0.3904 -0.0171 -0.2120 + 239ASP HB110832 5.376 2.924 7.253 1.2026 0.0323 -0.7431 + 239ASP HB210833 5.506 2.874 7.374 -1.1005 1.1827 1.1086 + 239ASP CG10834 5.305 2.861 7.449 -0.7777 0.2805 -0.2161 + 239ASP OD110835 5.201 2.788 7.450 0.2182 0.0329 0.0805 + 239ASP OD210836 5.324 2.947 7.535 0.3845 0.3551 -0.5902 + 239ASP C10837 5.458 2.738 7.116 0.1275 -0.2034 0.2894 + 239ASP O10838 5.414 2.822 7.037 -0.8958 -0.1699 -0.2483 + 240HSD N10839 5.566 2.663 7.078 -0.1659 0.0433 -0.3908 + 240HSD HN10840 5.617 2.607 7.143 -1.2033 -0.3034 0.1454 + 240HSD CA10841 5.639 2.684 6.952 -0.1947 -0.1715 0.0941 + 240HSD HA10842 5.658 2.790 6.959 -0.5060 -0.1017 -0.0834 + 240HSD CB10843 5.772 2.611 6.942 0.4292 -0.4327 0.1094 + 240HSD HB110844 5.757 2.506 6.909 -0.2482 0.7622 -3.9106 + 240HSD HB210845 5.817 2.611 7.044 -0.4648 -1.2589 0.5208 + 240HSD ND110846 5.920 2.791 6.868 -0.6179 -0.4995 -0.2810 + 240HSD HD110847 5.914 2.856 6.943 0.3407 0.7661 -1.2578 + 240HSD CG10848 5.858 2.672 6.842 0.1101 0.2308 0.0234 + 240HSD CE110849 5.990 2.824 6.761 -0.2409 0.1089 0.5440 + 240HSD HE110850 6.046 2.914 6.738 0.1499 -0.1841 0.3327 + 240HSD NE210851 5.983 2.732 6.664 0.7308 0.2774 -0.2415 + 240HSD CD210852 5.892 2.633 6.711 -0.1983 0.4611 -0.2261 + 240HSD HD210853 5.841 2.552 6.660 -2.5395 1.9608 -0.4169 + 240HSD C10854 5.555 2.661 6.825 -0.1750 0.2434 -0.0432 + 240HSD O10855 5.561 2.729 6.727 0.4108 -0.1961 -0.0891 + 241TRP N10856 5.466 2.562 6.833 -0.0647 -0.0973 -0.0551 + 241TRP HN10857 5.465 2.503 6.914 0.8012 -0.2040 -0.1190 + 241TRP CA10858 5.368 2.527 6.731 0.9319 0.3370 -0.0276 + 241TRP HA10859 5.429 2.486 6.651 -0.5698 -0.9317 -0.5928 + 241TRP CB10860 5.276 2.417 6.784 -0.5449 -0.4911 0.1569 + 241TRP HB110861 5.337 2.339 6.836 -0.3457 -0.9496 -0.7340 + 241TRP HB210862 5.226 2.356 6.706 -2.1913 0.3718 0.5090 + 241TRP CG10863 5.169 2.452 6.876 0.6715 -0.1250 0.3890 + 241TRP CD110864 5.170 2.445 7.012 -0.2209 -0.3625 0.1717 + 241TRP HD110865 5.256 2.425 7.074 -0.5290 -0.6941 0.4941 + 241TRP NE110866 5.048 2.468 7.063 0.6254 0.2911 -0.3497 + 241TRP HE110867 5.010 2.425 7.142 1.1597 0.1448 -0.1650 + 241TRP CE210868 4.962 2.490 6.963 0.6298 0.6036 -0.0841 + 241TRP CD210869 5.027 2.483 6.837 0.1463 0.2823 -0.3237 + 241TRP CE310870 4.964 2.506 6.715 0.2647 -0.0482 -0.4925 + 241TRP HE310871 5.022 2.527 6.626 -1.9798 1.7317 -1.6302 + 241TRP CZ310872 4.825 2.517 6.723 -0.0230 0.6077 0.7294 + 241TRP HZ310873 4.768 2.522 6.631 -1.0008 2.9082 1.3768 + 241TRP CZ210874 4.823 2.512 6.965 0.8417 0.0051 0.5851 + 241TRP HZ210875 4.765 2.510 7.056 -0.6324 0.3291 -0.3186 + 241TRP CH210876 4.756 2.520 6.845 0.3571 0.1295 0.5427 + 241TRP HH210877 4.652 2.546 6.833 0.4084 0.0380 -0.1132 + 241TRP C10878 5.286 2.651 6.675 0.3204 0.3681 0.1489 + 241TRP O10879 5.259 2.661 6.552 -0.3177 0.4976 -0.7023 + 242ILE N10880 5.242 2.742 6.760 0.2326 -0.2518 -0.1962 + 242ILE HN10881 5.263 2.734 6.857 0.5361 -1.1350 -0.3206 + 242ILE CA10882 5.152 2.855 6.723 -0.3501 -0.5770 -0.5375 + 242ILE HA10883 5.060 2.808 6.691 -2.0152 2.1981 -0.1993 + 242ILE CB10884 5.114 2.942 6.840 0.0202 -0.1995 -0.7489 + 242ILE HB10885 5.202 2.980 6.897 0.7284 -2.7189 -0.0234 + 242ILE CG210886 5.038 3.070 6.799 -0.2958 -0.2609 -0.0197 + 242ILE HG2110887 5.029 3.144 6.882 -2.7957 -0.2068 -0.2762 + 242ILE HG2210888 4.938 3.047 6.758 0.1899 -0.4355 -1.1509 + 242ILE HG2310889 5.093 3.120 6.717 -1.3762 0.2009 -0.4795 + 242ILE CG110890 5.045 2.859 6.949 -0.0135 0.4862 -0.0667 + 242ILE HG1110891 5.091 2.759 6.966 0.6718 1.0709 1.7722 + 242ILE HG1210892 4.938 2.838 6.926 -0.6678 1.2922 1.9896 + 242ILE CD10893 5.044 2.924 7.084 0.5289 0.5304 -0.1943 + 242ILE HD110894 5.142 2.944 7.134 1.4949 -2.5229 -0.6706 + 242ILE HD210895 4.984 2.851 7.141 2.9521 -2.2643 -0.9919 + 242ILE HD310896 4.975 3.011 7.074 -1.4727 -0.9920 -0.2079 + 242ILE C10897 5.215 2.928 6.610 0.2118 -0.4667 0.8685 + 242ILE O10898 5.157 2.954 6.505 0.1786 -0.4441 0.2199 + 243PHE N10899 5.352 2.952 6.616 0.1524 -1.1417 -0.9419 + 243PHE HN10900 5.409 2.936 6.697 0.1537 1.0954 -0.4379 + 243PHE CA10901 5.410 3.048 6.520 0.7770 -0.4544 0.5833 + 243PHE HA10902 5.345 3.130 6.494 2.5502 1.0335 0.6447 + 243PHE CB10903 5.540 3.103 6.581 -0.0340 0.2336 0.0550 + 243PHE HB110904 5.576 3.180 6.510 -0.8403 0.1843 -0.4193 + 243PHE HB210905 5.620 3.026 6.582 1.5972 1.8526 -0.5961 + 243PHE CG10906 5.509 3.147 6.719 -0.1187 -0.0039 -0.1417 + 243PHE CD110907 5.406 3.241 6.739 -0.2221 -0.1721 0.0332 + 243PHE HD110908 5.368 3.295 6.653 -0.2501 1.2253 0.8832 + 243PHE CE110909 5.362 3.271 6.867 0.0428 0.2061 -0.2038 + 243PHE HE110910 5.272 3.329 6.881 0.1044 0.5251 -1.1080 + 243PHE CZ10911 5.419 3.206 6.978 0.4171 0.3419 -0.0806 + 243PHE HZ10912 5.387 3.225 7.079 0.0025 2.2200 -0.5332 + 243PHE CD210913 5.563 3.078 6.829 0.3592 -0.6791 0.3157 + 243PHE HD210914 5.629 2.994 6.810 0.5211 0.0015 -2.4705 + 243PHE CE210915 5.515 3.106 6.959 -0.1892 -0.5686 0.0205 + 243PHE HE210916 5.546 3.041 7.040 1.3736 0.4327 0.2548 + 243PHE C10917 5.447 2.977 6.396 -1.0180 -0.1061 -0.0115 + 243PHE O10918 5.506 3.043 6.314 0.3321 0.1809 0.4933 + 244TRP N10919 5.400 2.855 6.379 0.2664 -0.2817 -0.2815 + 244TRP HN10920 5.347 2.822 6.457 1.4108 -0.2561 0.5277 + 244TRP CA10921 5.413 2.794 6.251 -0.0749 0.8391 -0.4681 + 244TRP HA10922 5.466 2.860 6.184 0.1961 2.7450 1.5298 + 244TRP CB10923 5.481 2.651 6.274 -0.2837 -0.3718 1.1749 + 244TRP HB110924 5.467 2.589 6.184 -1.1613 -0.1692 1.1623 + 244TRP HB210925 5.433 2.590 6.354 1.9894 -1.9912 1.3904 + 244TRP CG10926 5.630 2.660 6.305 0.8106 -0.0646 0.4852 + 244TRP CD110927 5.690 2.647 6.426 -0.5555 -0.4063 -1.3303 + 244TRP HD110928 5.648 2.639 6.525 2.6556 -0.5236 0.1504 + 244TRP NE110929 5.829 2.657 6.410 -0.8238 -0.0910 -0.3365 + 244TRP HE110930 5.896 2.688 6.474 -0.0087 -0.4942 -0.9863 + 244TRP CE210931 5.859 2.671 6.285 -0.3975 0.8386 0.7215 + 244TRP CD210932 5.740 2.672 6.211 0.6091 0.6525 -0.2717 + 244TRP CE310933 5.740 2.661 6.066 -0.0024 -0.5998 -0.2838 + 244TRP HE310934 5.652 2.636 6.009 0.5706 0.4321 -1.6627 + 244TRP CZ310935 5.863 2.667 6.003 0.0362 -0.3363 0.4637 + 244TRP HZ310936 5.866 2.671 5.896 1.0342 2.1615 0.5283 + 244TRP CZ210937 5.980 2.674 6.221 -0.5340 0.8131 -0.2880 + 244TRP HZ210938 6.079 2.668 6.264 -0.1361 0.1622 -1.2834 + 244TRP CH210939 5.978 2.679 6.081 0.2285 0.3253 0.1500 + 244TRP HH210940 6.071 2.688 6.027 -0.7343 2.3208 -1.2891 + 244TRP C10941 5.281 2.772 6.189 0.0750 0.2229 0.1076 + 244TRP O10942 5.257 2.802 6.077 0.1322 -0.3094 -0.0334 + 245VAL N10943 5.177 2.724 6.268 0.6073 0.2154 0.2484 + 245VAL HN10944 5.188 2.695 6.363 0.7108 -0.6860 -0.0236 + 245VAL CA10945 5.045 2.705 6.219 0.6536 -0.1395 0.2536 + 245VAL HA10946 5.053 2.657 6.123 2.0220 -0.4803 0.5056 + 245VAL CB10947 4.969 2.608 6.311 0.2495 0.1069 -0.1802 + 245VAL HB10948 4.967 2.649 6.414 -0.1860 2.0425 -0.9117 + 245VAL CG110949 4.824 2.595 6.264 0.1612 0.4019 -0.3521 + 245VAL HG1110950 4.755 2.674 6.301 -0.6874 -0.2935 -0.4113 + 245VAL HG1210951 4.776 2.499 6.289 0.0771 0.7287 0.7704 + 245VAL HG1310952 4.822 2.609 6.153 -0.6954 0.5482 -0.3288 + 245VAL CG210953 5.039 2.467 6.300 -0.3658 -0.6840 -0.2350 + 245VAL HG2110954 5.140 2.463 6.345 0.0660 -0.5832 -1.1953 + 245VAL HG2210955 5.046 2.445 6.192 0.3865 1.8683 -0.7717 + 245VAL HG2310956 4.976 2.389 6.349 2.6900 -3.7113 -0.7977 + 245VAL C10957 4.968 2.835 6.178 -0.0724 -0.0327 -0.7210 + 245VAL O10958 4.911 2.848 6.068 -0.0326 0.2496 -0.1541 + 246GLY N10959 4.979 2.944 6.262 -0.1744 -0.0964 0.2069 + 246GLY HN10960 5.050 2.942 6.332 0.7933 -1.6225 -0.7764 + 246GLY CA10961 4.911 3.077 6.242 0.6111 0.1195 0.5376 + 246GLY HA110962 4.940 3.130 6.331 0.8837 0.8658 0.0148 + 246GLY HA210963 4.807 3.054 6.227 0.6598 -1.1517 1.8681 + 246GLY C10964 4.965 3.148 6.115 -0.2817 -0.4388 -0.3925 + 246GLY O10965 4.881 3.191 6.035 0.2483 -0.2405 -0.2619 + 247PRO N10966 5.098 3.176 6.097 0.0273 -0.1799 -0.3037 + 247PRO CD10967 5.200 3.162 6.197 -0.1511 -0.6712 -0.1185 + 247PRO HD110968 5.258 3.068 6.192 -1.1855 -1.3028 -0.4371 + 247PRO HD210969 5.150 3.170 6.296 -0.5161 2.2309 -0.4402 + 247PRO CA10970 5.146 3.264 5.984 0.1564 0.6826 -0.2659 + 247PRO HA10971 5.086 3.354 5.979 -0.2915 0.4735 0.9424 + 247PRO CB10972 5.292 3.295 6.024 -0.5949 0.0702 -0.1664 + 247PRO HB110973 5.317 3.397 5.989 0.7674 0.0264 0.6113 + 247PRO HB210974 5.365 3.216 5.997 0.6716 1.4065 -0.7351 + 247PRO CG10975 5.290 3.285 6.178 0.0089 -0.8126 0.2351 + 247PRO HG110976 5.388 3.264 6.225 0.5936 -0.0098 -0.6063 + 247PRO HG210977 5.253 3.382 6.216 -1.3599 -0.2591 -2.2545 + 247PRO C10978 5.131 3.199 5.848 -0.5329 -0.1534 -0.3293 + 247PRO O10979 5.096 3.267 5.754 -0.3102 -0.3247 0.5936 + 248PHE N10980 5.152 3.063 5.840 -0.6630 0.2792 0.0437 + 248PHE HN10981 5.164 3.019 5.929 0.5807 1.3710 0.4600 + 248PHE CA10982 5.109 2.975 5.733 0.1153 -0.5552 -0.0348 + 248PHE HA10983 5.166 3.007 5.647 0.5417 -1.4231 -0.0832 + 248PHE CB10984 5.140 2.828 5.752 0.3928 0.3140 0.4383 + 248PHE HB110985 5.074 2.766 5.688 1.4826 -1.2331 0.7429 + 248PHE HB210986 5.116 2.806 5.858 1.4373 -0.6222 0.4990 + 248PHE CG10987 5.278 2.782 5.717 -0.5257 0.2504 0.7076 + 248PHE CD110988 5.388 2.848 5.769 -0.1461 -0.3093 -0.5231 + 248PHE HD110989 5.378 2.926 5.843 1.8830 0.7785 -1.3209 + 248PHE CE110990 5.515 2.803 5.748 0.1941 0.3598 0.0945 + 248PHE HE110991 5.602 2.861 5.776 0.7264 0.7026 -2.1067 + 248PHE CZ10992 5.543 2.683 5.682 0.4019 0.0604 0.3019 + 248PHE HZ10993 5.645 2.659 5.656 0.5747 1.7776 -0.7678 + 248PHE CD210994 5.302 2.662 5.639 0.4218 -0.7300 0.1860 + 248PHE HD210995 5.217 2.609 5.597 -1.1817 0.6906 1.4604 + 248PHE CE210996 5.429 2.616 5.619 -0.0280 0.1196 0.4280 + 248PHE HE210997 5.456 2.533 5.555 2.1613 -0.3462 1.8244 + 248PHE C10998 4.958 2.997 5.684 -0.7890 0.1522 -0.1052 + 248PHE O10999 4.936 3.034 5.574 -0.4012 -0.5870 0.5079 + 249VAL N11000 4.867 2.975 5.782 -0.5360 0.0205 0.5354 + 249VAL HN11001 4.907 2.937 5.866 -1.5067 -0.8124 0.6501 + 249VAL CA11002 4.728 3.004 5.778 -0.0978 -0.0298 0.4584 + 249VAL HA11003 4.690 2.953 5.690 -0.6625 0.4774 0.4040 + 249VAL CB11004 4.657 2.957 5.903 0.4301 0.0780 -0.3052 + 249VAL HB11005 4.701 2.985 6.001 1.7403 1.1385 -1.1740 + 249VAL CG111006 4.509 2.998 5.914 -0.4496 0.2994 -0.3587 + 249VAL HG1111007 4.498 3.109 5.914 -0.0078 0.3497 -1.1067 + 249VAL HG1211008 4.464 2.956 6.006 -1.5317 -1.2159 -1.5335 + 249VAL HG1311009 4.453 2.956 5.828 0.3399 1.0894 -1.2759 + 249VAL CG211010 4.664 2.799 5.905 -0.0240 0.8227 0.1386 + 249VAL HG2111011 4.767 2.758 5.912 -0.8244 -1.2532 0.4203 + 249VAL HG2211012 4.620 2.758 5.812 0.4841 1.7401 -0.5200 + 249VAL HG2311013 4.605 2.750 5.985 0.8445 -1.7814 -0.6985 + 249VAL C11014 4.695 3.152 5.739 0.8159 -0.0492 -0.2160 + 249VAL O11015 4.614 3.176 5.649 -0.0899 0.2082 0.0519 + 250GLY N11016 4.759 3.248 5.805 0.3674 0.3338 -0.0793 + 250GLY HN11017 4.823 3.221 5.876 0.7782 -0.8473 -0.8557 + 250GLY CA11018 4.744 3.389 5.784 -0.1437 -0.6242 0.5702 + 250GLY HA111019 4.820 3.435 5.844 -1.2608 -0.0231 1.5591 + 250GLY HA211020 4.648 3.434 5.806 -0.1144 -0.6595 0.7665 + 250GLY C11021 4.781 3.426 5.639 -0.5745 0.5020 0.1741 + 250GLY O11022 4.721 3.494 5.560 -0.0731 0.3194 0.2935 + 251ALA N11023 4.895 3.372 5.593 -0.4880 0.4002 -0.6776 + 251ALA HN11024 4.951 3.307 5.643 -1.1102 -0.0902 -0.6036 + 251ALA CA11025 4.947 3.397 5.464 0.5968 -0.3430 0.2550 + 251ALA HA11026 4.947 3.504 5.449 1.0925 -0.6483 -2.3201 + 251ALA CB11027 5.083 3.335 5.440 -0.1188 -0.0267 0.2055 + 251ALA HB111028 5.068 3.229 5.469 -0.7850 0.1203 0.4134 + 251ALA HB211029 5.160 3.377 5.509 0.3251 -1.6747 0.7578 + 251ALA HB311030 5.119 3.344 5.335 -1.0044 1.7098 0.0151 + 251ALA C11031 4.855 3.347 5.352 -0.2187 -0.6645 -0.3916 + 251ALA O11032 4.829 3.416 5.253 0.3478 -0.1218 0.1406 + 252LEU N11033 4.803 3.225 5.366 -0.2349 0.0871 0.3187 + 252LEU HN11034 4.832 3.171 5.444 1.7550 0.1313 -0.3336 + 252LEU CA11035 4.708 3.152 5.279 0.0019 0.8874 -0.2958 + 252LEU HA11036 4.748 3.144 5.179 -0.4995 -1.3718 -0.3809 + 252LEU CB11037 4.696 3.005 5.337 0.2135 -0.2517 -0.1444 + 252LEU HB111038 4.657 3.010 5.441 0.4145 0.0548 -0.0820 + 252LEU HB211039 4.802 2.973 5.348 0.4446 0.6408 0.3094 + 252LEU CG11040 4.613 2.902 5.254 0.4930 -0.1420 -0.1968 + 252LEU HG11041 4.506 2.934 5.257 0.7297 0.6874 2.3566 + 252LEU CD111042 4.649 2.871 5.109 0.0641 -0.4112 0.1665 + 252LEU HD1111043 4.759 2.863 5.098 0.2999 2.7315 -0.7055 + 252LEU HD1211044 4.616 2.957 5.047 0.1427 0.5819 1.4569 + 252LEU HD1311045 4.608 2.774 5.076 1.5630 -0.7307 -0.8592 + 252LEU CD211046 4.622 2.768 5.339 -0.1359 0.1331 0.0345 + 252LEU HD2111047 4.723 2.724 5.323 0.2219 1.2886 -1.0909 + 252LEU HD2211048 4.539 2.703 5.304 -1.9494 1.3977 1.7476 + 252LEU HD2311049 4.598 2.795 5.444 -0.8789 0.6998 -0.2686 + 252LEU C11050 4.571 3.218 5.269 0.5619 0.2927 0.1157 + 252LEU O11051 4.511 3.244 5.165 0.2831 -0.4835 -1.0129 + 253ALA N11052 4.513 3.260 5.383 0.1645 0.4130 -0.3434 + 253ALA HN11053 4.570 3.248 5.463 0.3970 0.2185 -0.5376 + 253ALA CA11054 4.400 3.351 5.391 -0.3327 -0.3591 -0.3794 + 253ALA HA11055 4.307 3.309 5.356 -1.4402 1.6146 0.0213 + 253ALA CB11056 4.380 3.381 5.539 -0.2345 0.0292 0.1385 + 253ALA HB111057 4.377 3.288 5.599 1.7950 -2.3677 -3.1959 + 253ALA HB211058 4.291 3.443 5.566 -1.3003 -1.6126 0.5028 + 253ALA HB311059 4.472 3.426 5.581 -1.0026 0.6892 1.1727 + 253ALA C11060 4.430 3.484 5.312 0.1790 -0.3852 -0.5503 + 253ALA O11061 4.349 3.520 5.232 -0.0816 -0.4424 -0.0547 + 254ALA N11062 4.547 3.549 5.335 0.1273 0.2889 0.0431 + 254ALA HN11063 4.606 3.530 5.414 -1.3328 1.6186 1.5456 + 254ALA CA11064 4.579 3.664 5.258 -0.3056 0.3573 0.5944 + 254ALA HA11065 4.508 3.743 5.277 -0.0691 0.5447 0.7012 + 254ALA CB11066 4.718 3.722 5.305 -0.1995 0.1718 0.9001 + 254ALA HB111067 4.787 3.639 5.330 -2.0936 -1.7820 -0.0573 + 254ALA HB211068 4.706 3.791 5.391 1.5378 0.1413 1.2127 + 254ALA HB311069 4.768 3.777 5.222 0.8473 -3.8598 -1.4095 + 254ALA C11070 4.584 3.631 5.110 -0.0885 -0.1486 0.2709 + 254ALA O11071 4.532 3.707 5.031 -0.1042 -0.9373 -0.2023 + 255ALA N11072 4.643 3.516 5.065 0.0387 -0.6055 -0.0272 + 255ALA HN11073 4.697 3.462 5.129 0.6859 0.1878 0.1122 + 255ALA CA11074 4.638 3.463 4.934 -0.0027 0.1429 -0.0533 + 255ALA HA11075 4.680 3.534 4.864 1.2260 1.3958 1.8434 + 255ALA CB11076 4.729 3.335 4.924 -0.6059 -0.2807 -0.1242 + 255ALA HB111077 4.657 3.253 4.943 1.9102 -2.2877 1.2383 + 255ALA HB211078 4.806 3.339 5.004 -1.2755 1.8818 0.4886 + 255ALA HB311079 4.771 3.334 4.821 1.4018 0.0192 0.6346 + 255ALA C11080 4.497 3.428 4.874 0.3409 -0.5040 -0.3843 + 255ALA O11081 4.470 3.457 4.760 0.6069 0.0620 0.2378 + 256ALA N11082 4.402 3.373 4.946 0.2518 -0.3159 -0.1041 + 256ALA HN11083 4.426 3.343 5.038 0.8027 1.7914 0.4838 + 256ALA CA11084 4.263 3.366 4.906 0.1491 -0.0159 0.1309 + 256ALA HA11085 4.252 3.314 4.812 -0.9449 -0.0610 0.2809 + 256ALA CB11086 4.193 3.297 5.025 0.0979 0.0792 -0.2158 + 256ALA HB111087 4.225 3.191 5.040 -1.4957 -0.6255 -1.5563 + 256ALA HB211088 4.086 3.283 4.998 -0.0626 -0.2272 0.5511 + 256ALA HB311089 4.192 3.359 5.118 -1.9445 -1.4017 0.8356 + 256ALA C11090 4.200 3.503 4.889 -0.0904 -0.2471 0.3423 + 256ALA O11091 4.123 3.521 4.795 -0.4237 0.1716 0.2549 + 257TYR N11092 4.238 3.598 4.975 0.2596 0.1810 0.0734 + 257TYR HN11093 4.301 3.579 5.050 -0.0087 1.2592 0.5946 + 257TYR CA11094 4.186 3.733 4.979 0.0697 -0.2683 0.0078 + 257TYR HA11095 4.079 3.727 4.968 0.1933 -0.9373 -1.0952 + 257TYR CB11096 4.219 3.811 5.105 0.1481 0.3316 -0.0301 + 257TYR HB111097 4.327 3.839 5.107 0.1147 0.4778 1.6322 + 257TYR HB211098 4.201 3.752 5.198 -0.4223 0.2883 -0.1669 + 257TYR CG11099 4.145 3.939 5.116 -0.1427 -0.0229 -0.0152 + 257TYR CD111100 4.006 3.956 5.094 0.3662 -0.6534 0.3448 + 257TYR HD111101 3.945 3.874 5.058 1.5396 -1.2817 -0.2625 + 257TYR CE111102 3.947 4.081 5.093 -0.0713 -0.0957 0.2338 + 257TYR HE111103 3.841 4.099 5.094 -0.1716 -0.1988 3.5246 + 257TYR CZ11104 4.030 4.195 5.121 0.2835 0.7312 0.1446 + 257TYR OH11105 3.980 4.331 5.122 0.1317 -0.7381 0.3186 + 257TYR HH11106 4.058 4.381 5.148 0.1589 -0.4061 -0.3737 + 257TYR CD211107 4.225 4.048 5.149 0.5443 -0.3969 0.1618 + 257TYR HD211108 4.332 4.041 5.163 0.7879 -0.8332 -1.6915 + 257TYR CE211109 4.169 4.180 5.157 -0.9110 0.2103 -0.5876 + 257TYR HE211110 4.236 4.264 5.165 -1.5773 0.7173 -0.3049 + 257TYR C11111 4.239 3.811 4.856 -0.1454 0.2569 -0.0304 + 257TYR O11112 4.159 3.847 4.768 -0.6259 -0.3065 0.0576 + 258HSD N11113 4.371 3.818 4.834 -0.3170 0.5693 -0.0349 + 258HSD HN11114 4.427 3.782 4.909 -2.0790 0.7176 1.4385 + 258HSD CA11115 4.422 3.877 4.717 -0.0525 -0.2025 -0.0872 + 258HSD HA11116 4.386 3.979 4.721 -0.1470 -0.1454 -1.8227 + 258HSD CB11117 4.574 3.887 4.732 0.0868 0.1353 -0.3276 + 258HSD HB111118 4.626 3.790 4.746 -0.1563 0.2787 1.8669 + 258HSD HB211119 4.586 3.932 4.832 -1.3034 -2.2793 1.0300 + 258HSD ND111120 4.709 3.949 4.517 -0.1137 -1.0179 -0.0298 + 258HSD HD111121 4.716 3.858 4.477 0.7859 0.1150 -2.7110 + 258HSD CG11122 4.643 3.980 4.637 0.5802 -0.0795 0.0158 + 258HSD CE111123 4.777 4.060 4.478 -0.1183 -0.0319 0.5026 + 258HSD HE111124 4.835 4.068 4.386 0.0993 1.9998 0.7777 + 258HSD NE211125 4.768 4.156 4.566 0.4133 0.4213 -0.1371 + 258HSD CD211126 4.688 4.104 4.666 0.1712 -0.2227 -0.2580 + 258HSD HD211127 4.681 4.148 4.765 0.4344 0.0152 -0.3423 + 258HSD C11128 4.393 3.819 4.587 -0.8153 0.4428 -0.3871 + 258HSD O11129 4.353 3.894 4.500 -0.0222 0.3853 -0.0855 + 259GLN N11130 4.406 3.687 4.574 -0.1184 0.9174 1.1192 + 259GLN HN11131 4.436 3.622 4.644 0.1411 1.5247 1.5782 + 259GLN CA11132 4.414 3.618 4.436 0.6948 -0.3102 0.1710 + 259GLN HA11133 4.454 3.693 4.369 0.0959 1.1120 1.3226 + 259GLN CB11134 4.510 3.501 4.442 0.6044 0.7431 -0.5006 + 259GLN HB111135 4.511 3.448 4.344 0.2068 0.7928 -0.5335 + 259GLN HB211136 4.467 3.441 4.525 -0.1139 1.6170 -0.2267 + 259GLN CG11137 4.649 3.524 4.491 0.2546 -0.5387 -0.0405 + 259GLN HG111138 4.702 3.428 4.507 -0.0603 -0.8776 -0.9623 + 259GLN HG211139 4.652 3.597 4.575 -1.6956 -2.2777 1.6796 + 259GLN CD11140 4.735 3.579 4.377 -0.2602 -0.0709 0.0155 + 259GLN OE111141 4.765 3.695 4.371 -0.4498 -0.0063 -0.4218 + 259GLN NE211142 4.792 3.499 4.282 0.3156 -0.4043 -0.2048 + 259GLN HE2111143 4.847 3.534 4.207 -0.1764 -1.5312 -1.1087 + 259GLN HE2211144 4.772 3.401 4.282 0.2965 -0.4220 1.0151 + 259GLN C11145 4.273 3.572 4.395 0.3681 -0.8048 0.6101 + 259GLN O11146 4.248 3.540 4.279 0.1088 0.0389 -0.6934 + 260TYR N11147 4.183 3.568 4.490 -0.4845 0.2566 -0.0566 + 260TYR HN11148 4.209 3.574 4.586 2.0921 -0.8892 -0.5794 + 260TYR CA11149 4.051 3.510 4.474 0.0378 0.4060 1.0948 + 260TYR HA11150 4.038 3.492 4.368 1.9977 -1.7647 1.1654 + 260TYR CB11151 4.029 3.369 4.540 -0.0766 0.2514 -0.2086 + 260TYR HB111152 3.921 3.351 4.519 0.1145 1.7111 -2.8627 + 260TYR HB211153 4.050 3.369 4.649 -2.3407 -1.0486 0.2882 + 260TYR CG11154 4.123 3.267 4.472 -0.4350 -0.2099 0.1240 + 260TYR CD111155 4.088 3.216 4.350 0.5028 0.2793 0.0158 + 260TYR HD111156 4.000 3.251 4.298 0.1193 0.8677 1.0208 + 260TYR CE111157 4.184 3.134 4.281 -0.0034 -0.8589 -0.1774 + 260TYR HE111158 4.162 3.105 4.179 0.1354 0.0010 -0.4578 + 260TYR CZ11159 4.303 3.102 4.345 -0.2807 -0.4254 0.1753 + 260TYR OH11160 4.388 3.011 4.274 -0.0796 0.3993 -0.1523 + 260TYR HH11161 4.351 2.988 4.189 2.0786 -0.3388 -0.9502 + 260TYR CD211162 4.250 3.234 4.523 -0.4928 1.2453 -1.1792 + 260TYR HD211163 4.281 3.285 4.613 3.3279 0.6511 -1.9670 + 260TYR CE211164 4.345 3.155 4.464 0.7038 0.3254 0.0574 + 260TYR HE211165 4.445 3.139 4.501 2.3254 2.0161 -3.1465 + 260TYR C11166 3.936 3.600 4.513 0.7151 -0.0492 0.5646 + 260TYR O11167 3.861 3.640 4.423 -0.1943 0.0413 0.4376 + 261ILE N11168 3.911 3.639 4.641 -0.0953 -0.0709 1.0893 + 261ILE HN11169 3.983 3.614 4.705 1.8516 0.7570 -0.6385 + 261ILE CA11170 3.794 3.727 4.677 0.3988 -0.0768 -0.3730 + 261ILE HA11171 3.707 3.680 4.633 1.6320 -2.0708 -0.7861 + 261ILE CB11172 3.779 3.745 4.829 -0.0467 -0.0267 -0.1341 + 261ILE HB11173 3.875 3.785 4.868 0.1828 -1.2181 0.5830 + 261ILE CG211174 3.661 3.835 4.884 -0.1417 0.1046 -0.3256 + 261ILE HG2111175 3.678 3.840 4.994 0.6610 0.2611 -0.4535 + 261ILE HG2211176 3.567 3.780 4.862 -1.2822 1.9530 -0.2006 + 261ILE HG2311177 3.654 3.939 4.848 -3.9427 -0.2039 -0.8577 + 261ILE CG111178 3.790 3.606 4.909 0.0665 -0.2050 -0.2072 + 261ILE HG1111179 3.796 3.631 5.017 0.7246 0.4095 -0.3798 + 261ILE HG1211180 3.886 3.552 4.891 -1.7600 -2.5824 -4.1317 + 261ILE CD11181 3.675 3.511 4.876 0.2987 -0.5207 0.4571 + 261ILE HD111182 3.684 3.415 4.930 0.4014 -0.7230 0.0850 + 261ILE HD211183 3.673 3.486 4.767 -2.1278 -0.3801 0.4042 + 261ILE HD311184 3.580 3.560 4.906 -0.1916 -0.4847 -1.0671 + 261ILE C11185 3.787 3.865 4.617 -0.2464 0.0856 0.6007 + 261ILE O11186 3.687 3.909 4.563 0.4236 -0.0953 -0.2105 + 262LEU N11187 3.906 3.933 4.626 -0.2578 0.6281 0.1422 + 262LEU HN11188 3.979 3.885 4.674 -2.7687 -2.1922 1.4188 + 262LEU CA11189 3.905 4.069 4.585 0.2518 -0.3094 -0.4637 + 262LEU HA11190 3.805 4.105 4.605 0.2818 0.1244 -1.0689 + 262LEU CB11191 4.010 4.136 4.681 0.5334 -0.3762 0.7059 + 262LEU HB111192 4.109 4.131 4.630 -0.2089 -0.0704 -0.8211 + 262LEU HB211193 4.015 4.096 4.784 0.3853 -0.4372 0.6890 + 262LEU CG11194 3.985 4.284 4.697 -0.5873 0.5679 -0.1343 + 262LEU HG11195 3.966 4.314 4.592 -1.3947 0.7401 0.0562 + 262LEU CD111196 3.861 4.296 4.777 -0.2281 -0.0987 -0.5214 + 262LEU HD1111197 3.770 4.244 4.740 -2.3227 3.1287 -0.3314 + 262LEU HD1211198 3.822 4.400 4.783 -1.6859 -0.5954 -0.8889 + 262LEU HD1311199 3.884 4.261 4.880 0.9065 -0.1526 -0.7801 + 262LEU CD211200 4.110 4.355 4.750 -1.0759 -0.2600 -0.3121 + 262LEU HD2111201 4.095 4.465 4.746 3.4980 0.5204 -2.2375 + 262LEU HD2211202 4.199 4.339 4.685 -1.9373 1.7240 -2.0952 + 262LEU HD2311203 4.124 4.333 4.858 1.0285 -0.0673 -0.5072 + 262LEU C11204 3.945 4.088 4.435 -0.2548 -0.1213 -0.2326 + 262LEU O11205 3.890 4.172 4.365 -0.8621 -0.0589 -0.0016 + 263ARG N11206 4.016 3.989 4.385 -0.6015 -0.0912 0.0281 + 263ARG HN11207 4.036 3.910 4.441 -2.7421 -1.2435 -0.7053 + 263ARG CA11208 4.088 3.982 4.259 0.1722 0.9982 -0.6246 + 263ARG HA11209 4.157 3.899 4.259 1.1760 1.7760 -2.5934 + 263ARG CB11210 3.991 3.960 4.136 -0.2616 -0.0997 -0.4218 + 263ARG HB111211 4.051 3.972 4.043 -1.2904 3.0634 -0.7938 + 263ARG HB211212 3.927 4.051 4.130 1.7342 1.4290 0.1856 + 263ARG CG11213 3.914 3.828 4.123 -0.1456 -0.9647 -0.6311 + 263ARG HG111214 3.894 3.816 4.015 1.4069 0.3409 -1.1105 + 263ARG HG211215 3.815 3.831 4.174 0.1594 1.8546 -0.0373 + 263ARG CD11216 3.994 3.705 4.158 -0.2079 -0.2999 -0.1511 + 263ARG HD111217 4.012 3.686 4.266 0.2254 0.3083 -0.1118 + 263ARG HD211218 4.091 3.710 4.104 -0.3869 -0.5656 -0.4993 + 263ARG NE11219 3.912 3.589 4.106 -0.0147 -0.3358 -0.3347 + 263ARG HE11220 3.814 3.604 4.090 -0.2808 -0.7095 0.8336 + 263ARG CZ11221 3.964 3.470 4.069 0.2042 -1.3556 0.0182 + 263ARG NH111222 4.086 3.427 4.093 -0.3189 0.0823 0.0464 + 263ARG HH1111223 4.141 3.487 4.152 -2.6287 2.7161 -0.2707 + 263ARG HH1211224 4.108 3.330 4.081 -2.0663 -0.5338 1.4307 + 263ARG NH211225 3.876 3.392 4.018 -0.1001 1.0345 0.5920 + 263ARG HH2111226 3.781 3.419 3.999 -0.4463 -0.4487 0.1013 + 263ARG HH2211227 3.912 3.302 3.994 -1.1494 1.0583 -1.3575 + 263ARG C11228 4.175 4.103 4.239 0.0106 -0.0888 0.9588 + 263ARG O11229 4.144 4.193 4.158 0.5850 0.2482 -0.9886 + 264ALA N11230 4.281 4.109 4.316 0.2417 -0.3244 0.3995 + 264ALA HN11231 4.311 4.030 4.369 -1.7375 -0.4838 1.3699 + 264ALA CA11232 4.369 4.232 4.317 0.0855 -0.1292 -0.3376 + 264ALA HA11233 4.327 4.312 4.258 0.1339 -0.4081 -0.7559 + 264ALA CB11234 4.392 4.290 4.466 0.1541 0.1375 0.1592 + 264ALA HB111235 4.468 4.371 4.457 2.1287 -1.5770 0.6654 + 264ALA HB211236 4.429 4.220 4.543 1.5680 1.5936 0.8724 + 264ALA HB311237 4.295 4.337 4.493 0.5946 0.5900 0.9851 + 264ALA C11238 4.512 4.199 4.259 -0.2101 -0.7405 -0.0145 + 264ALA O11239 4.603 4.281 4.262 -0.2109 -0.0423 -0.6815 + 265GLY N11240 4.519 4.081 4.195 -0.0816 0.0948 0.0253 + 265GLY HN11241 4.443 4.019 4.210 1.6143 -1.5053 2.8654 + 265GLY CA11242 4.636 4.029 4.135 -0.1880 0.7564 0.1748 + 265GLY HA111243 4.603 3.939 4.084 -3.2081 0.0429 2.9895 + 265GLY HA211244 4.718 4.009 4.202 -0.5823 -0.4180 0.3337 + 265GLY C11245 4.695 4.106 4.016 -0.8449 -0.0719 0.3405 + 265GLY O11246 4.815 4.110 4.000 -0.5655 -0.4663 0.0148 + 266ALA N11247 4.622 4.165 3.924 0.1735 -0.0657 0.2101 + 266ALA HN11248 4.522 4.160 3.929 0.0040 0.3110 -1.9264 + 266ALA CA11249 4.675 4.216 3.792 -0.2795 0.9464 0.3516 + 266ALA HA11250 4.763 4.160 3.763 -0.6814 1.2558 -1.5791 + 266ALA CB11251 4.571 4.192 3.673 -0.3461 -1.0888 -0.2936 + 266ALA HB111252 4.549 4.084 3.660 1.2362 -1.2475 -2.0711 + 266ALA HB211253 4.623 4.220 3.579 -0.9582 0.4307 -0.1980 + 266ALA HB311254 4.480 4.254 3.690 1.1282 0.7535 1.3732 + 266ALA C11255 4.699 4.366 3.803 -0.3876 0.4518 -0.1759 + 266ALA O11256 4.699 4.441 3.707 0.3536 0.0434 -0.0669 + 267ILE N11257 4.722 4.415 3.929 -0.0880 0.4224 -0.3986 + 267ILE HN11258 4.716 4.344 3.999 -1.9923 0.8742 -0.0499 + 267ILE CA11259 4.717 4.551 3.962 -0.1797 -0.5910 -0.5036 + 267ILE HA11260 4.686 4.610 3.877 0.7131 -1.2890 -1.3469 + 267ILE CB11261 4.616 4.580 4.083 0.4182 -1.0062 -0.4905 + 267ILE HB11262 4.654 4.512 4.161 0.0043 -0.6103 0.0679 + 267ILE CG211263 4.626 4.727 4.130 -0.0544 0.1560 -0.5316 + 267ILE HG2111264 4.555 4.753 4.212 1.2255 -0.9080 0.9855 + 267ILE HG2211265 4.603 4.795 4.045 -1.2915 2.3088 1.3935 + 267ILE HG2311266 4.731 4.748 4.160 -0.0528 -2.0606 1.3329 + 267ILE CG111267 4.470 4.524 4.057 -0.1104 -0.0181 -1.1013 + 267ILE HG1111268 4.430 4.517 4.160 1.6943 -2.1534 -0.4647 + 267ILE HG1211269 4.480 4.417 4.030 1.1010 -0.6172 1.4347 + 267ILE CD11270 4.378 4.609 3.961 -0.6549 0.6495 0.4683 + 267ILE HD111271 4.401 4.582 3.856 -0.7426 1.4745 0.2306 + 267ILE HD211272 4.400 4.718 3.970 1.6469 0.1887 1.0037 + 267ILE HD311273 4.268 4.600 3.973 -0.7812 0.9212 -0.4200 + 267ILE C11274 4.864 4.602 3.990 -0.2691 0.0171 -0.6352 + 267ILE O11275 4.949 4.521 4.020 -0.3574 0.2588 1.1655 + 268LYS N11276 4.899 4.730 3.969 0.2418 -0.5378 -0.2901 + 268LYS HN11277 4.824 4.784 3.930 0.0201 0.7105 1.7154 + 268LYS CA11278 5.017 4.797 4.013 0.0019 0.8338 -0.6285 + 268LYS HA11279 5.070 4.717 4.064 -0.6834 0.6859 -0.1310 + 268LYS CB11280 5.105 4.864 3.911 -0.6404 0.3148 0.2565 + 268LYS HB111281 5.038 4.927 3.847 -1.2825 -1.8282 -1.2892 + 268LYS HB211282 5.157 4.785 3.854 -0.4774 -0.0516 0.9019 + 268LYS CG11283 5.226 4.953 3.956 -0.4477 1.0638 1.0749 + 268LYS HG111284 5.184 5.044 4.003 -0.1249 2.5578 -1.3490 + 268LYS HG211285 5.291 4.995 3.876 1.9962 1.3159 3.0815 + 268LYS CD11286 5.318 4.880 4.053 -0.1946 0.2868 -0.4233 + 268LYS HD111287 5.359 4.794 3.995 0.3041 0.6651 -0.6380 + 268LYS HD211288 5.264 4.849 4.145 -1.2550 0.8416 -0.8527 + 268LYS CE11289 5.441 4.969 4.093 0.1339 0.8936 -0.9883 + 268LYS HE111290 5.407 5.060 4.146 3.4051 0.1427 2.8763 + 268LYS HE211291 5.498 4.988 3.999 1.2773 1.1218 -0.2614 + 268LYS NZ11292 5.537 4.909 4.186 0.5367 0.4039 0.7785 + 268LYS HZ111293 5.606 4.844 4.142 1.3337 -0.0623 2.6132 + 268LYS HZ211294 5.492 4.852 4.260 1.6106 -3.8421 -1.4429 + 268LYS HZ311295 5.596 4.982 4.231 0.0970 0.4137 1.3479 + 268LYS C11296 4.976 4.904 4.119 0.3834 0.2659 -0.5097 + 268LYS O11297 4.903 5.000 4.088 -0.2787 0.6206 0.2790 + 269ALA N11298 5.021 4.893 4.246 0.3320 0.0093 0.0325 + 269ALA HN11299 5.063 4.814 4.289 1.7686 1.2178 0.9527 + 269ALA CA11300 4.997 4.995 4.346 0.2806 0.5799 -0.0416 + 269ALA HA11301 4.893 5.024 4.337 0.1997 0.0734 -0.7949 + 269ALA CB11302 5.029 4.926 4.482 -0.4399 0.0987 0.3328 + 269ALA HB111303 4.997 4.991 4.567 1.2028 2.5049 -0.7540 + 269ALA HB211304 5.136 4.896 4.490 -1.4837 -4.2460 0.2950 + 269ALA HB311305 4.973 4.831 4.486 0.7960 -0.8987 -2.7851 + 269ALA C11306 5.086 5.118 4.329 0.0536 -0.1239 0.1655 + 269ALA O11307 5.200 5.102 4.290 1.1010 0.1445 -0.3432 + 270LEU N11308 5.034 5.243 4.345 0.0580 0.4706 0.1395 + 270LEU HN11309 4.942 5.250 4.381 -0.0175 -0.9817 0.2914 + 270LEU CA11310 5.110 5.360 4.321 0.1857 0.1799 -0.1782 + 270LEU HA11311 5.202 5.325 4.275 -1.9334 -0.9941 -3.9454 + 270LEU CB11312 5.030 5.466 4.228 -0.4109 -0.3697 -0.3317 + 270LEU HB111313 5.070 5.569 4.225 -1.1168 -0.0417 0.9304 + 270LEU HB211314 4.931 5.486 4.273 0.0522 -0.9318 0.9684 + 270LEU CG11315 5.017 5.407 4.086 0.2164 -0.1797 0.2983 + 270LEU HG11316 4.970 5.307 4.088 -1.3949 0.5086 -0.9311 + 270LEU CD111317 4.920 5.491 4.009 0.0006 0.1890 -0.4374 + 270LEU HD1111318 4.958 5.595 4.008 1.5394 -0.3585 -1.4288 + 270LEU HD1211319 4.823 5.503 4.062 0.4970 2.6253 0.0370 + 270LEU HD1311320 4.901 5.450 3.907 -0.9380 1.1187 -0.6601 + 270LEU CD211321 5.153 5.391 4.021 -0.8548 -0.2366 -0.0459 + 270LEU HD2111322 5.215 5.483 4.027 0.9224 -0.9742 -3.7899 + 270LEU HD2211323 5.133 5.372 3.913 -1.5710 0.2629 -0.0081 + 270LEU HD2311324 5.200 5.302 4.068 -1.2109 -1.0249 -1.1190 + 270LEU C11325 5.142 5.420 4.460 0.3605 0.0752 0.7921 + 270LEU O11326 5.053 5.464 4.536 -1.4869 -0.1483 0.1466 + 271GLY N11327 5.269 5.434 4.496 -0.3325 1.0686 -0.9413 + 271GLY HN11328 5.327 5.369 4.448 -0.3452 -0.5780 1.1467 + 271GLY CA11329 5.336 5.508 4.603 -0.9377 0.6089 0.0080 + 271GLY HA111330 5.410 5.443 4.648 -0.1861 1.0128 -0.6094 + 271GLY HA211331 5.264 5.534 4.679 -1.8999 -2.2999 0.2312 + 271GLY C11332 5.399 5.633 4.556 0.6631 0.0346 0.3704 + 271GLY OT111333 5.498 5.628 4.475 0.1662 0.3393 -0.1800 + 271GLY OT211334 5.353 5.740 4.596 0.4162 0.2073 0.0177 + 21PRO N11335 6.854 9.202 3.743 0.1562 0.2362 0.8781 + 21PRO HN111336 6.885 9.136 3.674 -2.4188 -1.8880 1.5929 + 21PRO HN211337 6.828 9.284 3.690 -1.1003 -1.5897 -1.5472 + 21PRO CD11338 6.954 9.238 3.842 -0.1692 0.5195 -0.8407 + 21PRO HD111339 7.018 9.320 3.803 -0.8463 2.1937 1.3378 + 21PRO HD211340 7.020 9.148 3.841 0.4799 0.9072 1.3170 + 21PRO CA11341 6.731 9.140 3.808 0.8599 0.4864 -0.1522 + 21PRO HA11342 6.737 9.037 3.775 -2.0371 0.1481 0.1492 + 21PRO CB11343 6.752 9.176 3.960 -0.1157 -0.4625 -0.2831 + 21PRO HB111344 6.780 9.087 4.019 0.4005 0.1409 0.4082 + 21PRO HB211345 6.657 9.224 3.994 -0.0578 -0.4226 -0.1757 + 21PRO CG11346 6.867 9.272 3.964 -0.5756 0.2376 -0.2089 + 21PRO HG111347 6.831 9.374 3.938 -0.4531 -0.0153 -1.4454 + 21PRO HG211348 6.913 9.292 4.063 -1.2022 0.1480 0.1061 + 21PRO C11349 6.604 9.208 3.747 -1.1942 -0.1379 -0.6770 + 21PRO O11350 6.601 9.317 3.696 -0.6097 -0.1569 0.2324 + 22ALA N11351 6.492 9.137 3.757 -0.3268 0.4423 -0.0537 + 22ALA HN11352 6.498 9.044 3.792 0.5743 1.2492 2.0689 + 22ALA CA11353 6.359 9.170 3.713 0.3350 0.5547 -0.0146 + 22ALA HA11354 6.365 9.189 3.607 0.9451 0.2521 -0.0391 + 22ALA CB11355 6.276 9.043 3.717 0.4222 0.2368 -0.2063 + 22ALA HB111356 6.243 9.027 3.822 1.0233 -1.5549 -0.2581 + 22ALA HB211357 6.328 8.952 3.682 -0.3374 -0.2097 -0.2091 + 22ALA HB311358 6.182 9.060 3.660 0.3411 0.5807 0.0232 + 22ALA C11359 6.290 9.279 3.796 -0.4743 0.4210 -0.3023 + 22ALA O11360 6.322 9.298 3.914 -0.0125 -0.0474 0.4646 + 23PRO N11361 6.189 9.347 3.739 -0.5143 0.3257 -0.6739 + 23PRO CD11362 6.157 9.339 3.594 0.5591 -0.2091 0.4512 + 23PRO HD111363 6.098 9.249 3.567 -0.2661 0.7031 -0.9338 + 23PRO HD211364 6.247 9.343 3.528 0.1876 -1.5631 -0.1697 + 23PRO CA11365 6.102 9.449 3.809 0.2490 0.8171 -0.1136 + 23PRO HA11366 6.171 9.532 3.815 0.9922 0.3300 -1.5166 + 23PRO CB11367 5.991 9.462 3.713 0.8284 0.7310 -0.4480 + 23PRO HB111368 5.941 9.562 3.721 2.6127 1.5484 1.2563 + 23PRO HB211369 5.902 9.395 3.719 -0.5734 2.5995 1.1769 + 23PRO CG11370 6.061 9.449 3.572 -0.4873 -0.5422 0.5287 + 23PRO HG111371 5.985 9.432 3.492 0.4636 -0.8809 -0.3352 + 23PRO HG211372 6.118 9.544 3.561 0.4574 -1.1762 -0.3129 + 23PRO C11373 6.035 9.405 3.942 0.0827 -0.3083 -0.0430 + 23PRO O11374 6.029 9.287 3.974 0.5436 0.0301 0.0983 + 24LEU N11375 5.968 9.501 4.009 -0.1592 -0.1283 -0.3920 + 24LEU HN11376 5.978 9.594 3.974 2.8586 0.2727 1.1584 + 24LEU CA11377 5.898 9.486 4.130 -0.6099 0.6954 0.7165 + 24LEU HA11378 5.963 9.458 4.211 -2.9205 -1.7891 1.8859 + 24LEU CB11379 5.837 9.629 4.168 1.3753 -0.0065 -0.6282 + 24LEU HB111380 5.769 9.616 4.255 0.9542 1.0465 -0.7902 + 24LEU HB211381 5.777 9.651 4.077 -1.5589 0.0813 1.2013 + 24LEU CG11382 5.937 9.736 4.220 0.0051 -0.1865 -0.1570 + 24LEU HG11383 6.032 9.742 4.164 1.6391 -1.6716 2.3015 + 24LEU CD111384 5.876 9.876 4.221 0.2939 -0.2003 -0.2302 + 24LEU HD1111385 5.954 9.952 4.244 -1.3880 1.0527 1.7520 + 24LEU HD1211386 5.805 9.885 4.307 0.3811 1.0317 -0.2577 + 24LEU HD1311387 5.822 9.907 4.128 -1.4310 0.4323 0.9173 + 24LEU CD211388 5.978 9.695 4.361 0.2754 0.5160 -0.2220 + 24LEU HD2111389 6.032 9.598 4.353 -2.4623 -1.0911 -0.9824 + 24LEU HD2211390 5.891 9.670 4.426 0.0905 -1.2545 -1.0670 + 24LEU HD2311391 6.044 9.769 4.411 -0.6936 0.6774 0.8694 + 24LEU C11392 5.786 9.386 4.132 -0.1429 0.0917 0.0168 + 24LEU O11393 5.774 9.318 4.230 0.6529 0.3934 -0.0125 + 25PHE N11394 5.714 9.366 4.021 0.5830 0.0681 -0.6139 + 25PHE HN11395 5.724 9.422 3.939 -0.3355 1.9536 0.4846 + 25PHE CA11396 5.601 9.276 4.009 -0.0687 0.4748 -0.3776 + 25PHE HA11397 5.597 9.207 4.093 -1.8231 2.2612 1.1042 + 25PHE CB11398 5.470 9.348 4.032 -0.3384 -0.3229 0.3635 + 25PHE HB111399 5.461 9.380 4.138 -0.7982 0.1748 0.1797 + 25PHE HB211400 5.385 9.278 4.019 0.2517 -0.6967 -1.9128 + 25PHE CG11401 5.429 9.463 3.943 -0.2478 -0.2992 -0.1437 + 25PHE CD111402 5.361 9.436 3.823 0.2797 -0.3234 0.0400 + 25PHE HD111403 5.364 9.333 3.790 0.7561 -1.2565 2.7221 + 25PHE CE111404 5.312 9.536 3.735 -0.1576 -0.3741 -0.4570 + 25PHE HE111405 5.259 9.513 3.644 1.8131 -0.3907 -1.6739 + 25PHE CZ11406 5.325 9.672 3.779 0.9408 0.0561 -0.6113 + 25PHE HZ11407 5.311 9.749 3.705 2.6893 -1.7921 -3.0354 + 25PHE CD211408 5.444 9.596 3.983 0.3028 0.5960 -0.8688 + 25PHE HD211409 5.497 9.617 4.075 0.5443 1.7827 -1.2598 + 25PHE CE211410 5.397 9.695 3.901 -0.4231 -0.1769 -0.0780 + 25PHE HE211411 5.428 9.794 3.931 1.6769 -1.0157 0.6884 + 25PHE C11412 5.618 9.203 3.884 0.5016 -0.1112 0.1685 + 25PHE O11413 5.658 9.265 3.781 0.2905 -0.0099 0.2181 + 26ASP N11414 5.608 9.067 3.876 -0.5453 -0.2213 -1.1073 + 26ASP HN11415 5.583 9.011 3.955 1.7943 0.8699 0.5142 + 26ASP CA11416 5.625 8.987 3.757 -0.5430 -0.5759 0.5740 + 26ASP HA11417 5.709 9.022 3.699 1.8022 -3.4126 1.9358 + 26ASP CB11418 5.672 8.845 3.804 0.0488 0.0266 0.7075 + 26ASP HB111419 5.596 8.789 3.861 -0.3979 1.5456 1.6768 + 26ASP HB211420 5.744 8.865 3.887 -1.2123 -0.0856 1.8598 + 26ASP CG11421 5.738 8.760 3.696 -0.2088 -0.5479 -0.2684 + 26ASP OD111422 5.785 8.646 3.720 -0.3574 0.6921 -0.3321 + 26ASP OD211423 5.742 8.807 3.578 -0.5356 0.2803 -0.1476 + 26ASP C11424 5.499 8.983 3.682 0.5140 0.1988 0.0290 + 26ASP O11425 5.395 9.023 3.730 0.2659 -0.0890 0.3361 + 27VAL N11426 5.508 8.926 3.555 -0.1499 0.1351 -0.3321 + 27VAL HN11427 5.597 8.889 3.533 -0.2455 -0.1447 -0.2549 + 27VAL CA11428 5.388 8.897 3.468 -0.4829 -0.2771 -0.2611 + 27VAL HA11429 5.339 8.992 3.459 -0.7870 -0.4679 -0.6467 + 27VAL CB11430 5.447 8.844 3.329 0.0692 -0.1087 0.1929 + 27VAL HB11431 5.508 8.754 3.352 -0.7185 -0.5368 0.6406 + 27VAL CG111432 5.333 8.820 3.224 0.1753 -0.2251 0.0773 + 27VAL HG1111433 5.268 8.907 3.203 -0.2181 -0.4801 0.2194 + 27VAL HG1211434 5.260 8.744 3.258 -1.6866 0.9712 -1.0932 + 27VAL HG1311435 5.382 8.799 3.126 0.7577 0.7132 0.1516 + 27VAL CG211436 5.542 8.956 3.286 -0.1243 0.2090 0.2456 + 27VAL HG2111437 5.487 9.052 3.297 -1.4563 -0.1396 -2.5353 + 27VAL HG2211438 5.571 8.947 3.180 -1.1316 1.0116 -0.1232 + 27VAL HG2311439 5.636 8.963 3.345 -1.0726 -0.7583 1.9616 + 27VAL C11440 5.290 8.812 3.534 -0.2652 0.7346 -0.1209 + 27VAL O11441 5.173 8.844 3.537 0.4118 -0.2560 0.2029 + 28GLY N11442 5.339 8.708 3.614 0.5331 0.1346 0.2224 + 28GLY HN11443 5.435 8.683 3.610 -0.1417 -2.6198 -1.0392 + 28GLY CA11444 5.266 8.617 3.706 -0.1937 0.6689 -0.1822 + 28GLY HA111445 5.338 8.554 3.756 0.2911 -0.3724 -2.0966 + 28GLY HA211446 5.204 8.552 3.646 -0.2397 1.5826 -1.1589 + 28GLY C11447 5.181 8.683 3.805 0.3901 0.2389 0.1550 + 28GLY O11448 5.072 8.633 3.832 -0.3110 0.0730 -0.5349 + 29GLU N11449 5.235 8.789 3.866 0.5942 0.6430 -0.2673 + 29GLU HN11450 5.322 8.833 3.845 1.4063 -0.1867 1.1612 + 29GLU CA11451 5.169 8.875 3.964 0.0868 -0.5206 -0.3597 + 29GLU HA11452 5.113 8.807 4.027 0.9208 -1.7940 -0.9597 + 29GLU CB11453 5.268 8.962 4.035 0.1140 -0.6349 -0.2098 + 29GLU HB111454 5.209 9.031 4.099 1.7326 -0.6724 1.3816 + 29GLU HB211455 5.344 9.024 3.983 0.5111 -0.6345 0.3659 + 29GLU CG11456 5.332 8.874 4.148 -0.3984 -0.1632 -0.1671 + 29GLU HG111457 5.270 8.788 4.181 -0.2764 -0.4654 -0.7163 + 29GLU HG211458 5.355 8.932 4.240 3.5754 -1.1487 -0.3624 + 29GLU CD11459 5.458 8.814 4.099 -0.0988 0.2918 0.4427 + 29GLU OE111460 5.549 8.893 4.070 -0.2630 -0.0538 0.6179 + 29GLU OE211461 5.470 8.693 4.078 -0.3570 -0.4913 -0.2651 + 29GLU C11462 5.058 8.964 3.903 0.3378 0.4259 0.4288 + 29GLU O11463 4.959 8.982 3.972 -0.0305 -0.0684 -0.0886 + 30LEU N11464 5.075 9.020 3.787 0.4064 0.9076 -0.0430 + 30LEU HN11465 5.165 9.011 3.746 0.2067 -0.6874 -0.1724 + 30LEU CA11466 4.981 9.091 3.692 0.9958 0.3609 -0.5359 + 30LEU HA11467 4.933 9.167 3.753 1.5842 -0.1617 0.6120 + 30LEU CB11468 5.056 9.157 3.582 -0.4508 -0.6746 0.5491 + 30LEU HB111469 5.154 9.115 3.552 0.5331 0.8088 1.5665 + 30LEU HB211470 5.095 9.253 3.620 0.6883 -0.5871 -0.7885 + 30LEU CG11471 4.977 9.183 3.453 -0.3553 0.1413 0.6791 + 30LEU HG11472 4.869 9.184 3.479 -0.7953 -0.5611 -0.9579 + 30LEU CD111473 5.003 9.324 3.397 0.1662 -0.0969 -0.8178 + 30LEU HD1111474 5.109 9.337 3.368 1.0617 -1.9967 1.2720 + 30LEU HD1211475 4.986 9.391 3.484 1.2517 -1.7802 0.7743 + 30LEU HD1311476 4.938 9.344 3.309 -1.8045 0.7891 0.7472 + 30LEU CD211477 5.011 9.069 3.351 -0.3502 -0.2057 -1.6485 + 30LEU HD2111478 4.986 8.967 3.387 1.1259 -0.2664 -0.6979 + 30LEU HD2211479 5.120 9.063 3.329 -0.2213 -0.3296 -0.9923 + 30LEU HD2311480 4.963 9.078 3.251 0.5288 -1.9264 -2.2551 + 30LEU C11481 4.869 9.001 3.650 0.2842 0.4576 0.4192 + 30LEU O11482 4.754 9.046 3.645 0.3590 -0.1622 -0.4525 + 31LYS N11483 4.898 8.869 3.634 0.0409 -0.1125 0.1811 + 31LYS HN11484 4.993 8.845 3.616 -0.2045 -0.7378 -0.3238 + 31LYS CA11485 4.806 8.756 3.643 0.2699 0.1658 0.0813 + 31LYS HA11486 4.726 8.771 3.572 1.3160 -0.2172 -1.2071 + 31LYS CB11487 4.864 8.622 3.594 0.0374 1.1337 0.1548 + 31LYS HB111488 4.780 8.550 3.605 1.4838 -0.2775 2.7957 + 31LYS HB211489 4.953 8.577 3.643 -0.0286 1.4498 0.5753 + 31LYS CG11490 4.886 8.612 3.447 0.7680 0.1331 -0.6145 + 31LYS HG111491 4.973 8.680 3.432 0.0727 0.7726 -1.9096 + 31LYS HG211492 4.794 8.646 3.395 0.9270 1.1556 -0.2517 + 31LYS CD11493 4.904 8.472 3.400 0.2459 0.2543 0.2549 + 31LYS HD111494 4.978 8.412 3.456 -0.0731 -0.8314 -0.4443 + 31LYS HD211495 4.944 8.477 3.296 2.2918 2.2526 1.0647 + 31LYS CE11496 4.781 8.383 3.392 0.2123 0.2186 -0.0903 + 31LYS HE111497 4.726 8.431 3.308 1.4075 1.0409 -0.4375 + 31LYS HE211498 4.718 8.382 3.484 1.1756 -1.6465 0.6167 + 31LYS NZ11499 4.808 8.240 3.357 0.3251 0.0531 -0.1820 + 31LYS HZ111500 4.721 8.185 3.342 -0.3960 0.9823 0.4711 + 31LYS HZ211501 4.861 8.193 3.434 1.4653 -0.1714 -1.0803 + 31LYS HZ311502 4.870 8.231 3.274 -0.8092 1.2191 -1.1977 + 31LYS C11503 4.741 8.737 3.781 0.2582 0.5057 -0.1456 + 31LYS O11504 4.751 8.630 3.842 -0.0453 -0.1783 0.4978 + 32LEU N11505 4.670 8.836 3.835 -0.1441 -0.5899 -0.0595 + 32LEU HN11506 4.684 8.923 3.789 -0.6955 -0.2127 0.4697 + 32LEU CA11507 4.591 8.838 3.958 0.7559 0.3451 -0.1663 + 32LEU HA11508 4.659 8.879 4.031 -0.5454 3.6443 -0.6230 + 32LEU CB11509 4.482 8.949 3.962 -0.7338 0.2658 -0.1844 + 32LEU HB111510 4.436 8.943 4.062 1.4674 -0.0512 0.8710 + 32LEU HB211511 4.408 8.913 3.887 1.3660 0.1032 -2.3273 + 32LEU CG11512 4.534 9.089 3.924 -0.6198 -0.3204 -0.6870 + 32LEU HG11513 4.567 9.091 3.818 3.1179 -1.2950 0.3105 + 32LEU CD111514 4.416 9.185 3.933 -0.8425 -0.3254 -0.7291 + 32LEU HD1111515 4.461 9.285 3.912 2.0386 -1.3077 0.2332 + 32LEU HD1211516 4.380 9.173 4.037 2.8249 3.1756 1.2798 + 32LEU HD1311517 4.344 9.161 3.852 -0.0934 2.1595 -2.2452 + 32LEU CD211518 4.653 9.143 4.010 -0.2087 0.1976 0.4607 + 32LEU HD2111519 4.751 9.097 3.987 -0.2928 0.9107 -1.4793 + 32LEU HD2211520 4.643 9.119 4.118 0.8196 2.8034 1.2228 + 32LEU HD2311521 4.669 9.252 3.992 0.0434 -0.2093 -2.1598 + 32LEU C11522 4.532 8.706 4.018 1.0288 -0.0268 -0.6858 + 32LEU O11523 4.561 8.685 4.133 0.5935 -0.1598 -0.2203 + 33TRP N11524 4.451 8.626 3.947 0.0101 0.3393 -0.1594 + 33TRP HN11525 4.442 8.642 3.849 2.4121 -0.6272 -0.6263 + 33TRP CA11526 4.370 8.519 4.014 0.4216 0.3302 0.2660 + 33TRP HA11527 4.300 8.577 4.072 -0.7524 1.4707 -2.1555 + 33TRP CB11528 4.295 8.445 3.899 0.8494 1.0624 0.3025 + 33TRP HB111529 4.374 8.418 3.826 -0.2829 2.0064 -1.3477 + 33TRP HB211530 4.220 8.519 3.862 -0.0210 -0.5555 -1.3673 + 33TRP CG11531 4.226 8.312 3.930 0.3763 0.4280 0.1736 + 33TRP CD111532 4.093 8.314 3.951 0.3895 0.6143 0.0135 + 33TRP HD111533 4.038 8.406 3.967 1.8439 1.1502 2.3611 + 33TRP NE111534 4.040 8.186 3.947 0.0044 -0.0946 0.0408 + 33TRP HE111535 3.949 8.161 3.974 -0.0617 0.7725 0.6421 + 33TRP CE211536 4.140 8.100 3.930 -0.2804 0.3615 0.7441 + 33TRP CD211537 4.261 8.172 3.923 -0.2797 -0.1359 -0.0139 + 33TRP CE311538 4.374 8.103 3.898 0.4642 -0.2362 -0.0752 + 33TRP HE311539 4.462 8.159 3.870 -0.6496 1.6490 0.0455 + 33TRP CZ311540 4.374 7.962 3.889 -0.7768 0.0584 -0.4705 + 33TRP HZ311541 4.464 7.916 3.851 -0.1270 1.2831 -0.4751 + 33TRP CZ211542 4.134 7.959 3.918 -0.8201 0.5921 -0.1315 + 33TRP HZ211543 4.044 7.902 3.939 -0.6455 0.7009 0.9941 + 33TRP CH211544 4.254 7.891 3.906 0.1247 -0.1018 0.2702 + 33TRP HH211545 4.251 7.784 3.916 -1.5827 0.0812 2.8092 + 33TRP C11546 4.445 8.423 4.107 0.0608 -0.3651 -0.1715 + 33TRP O11547 4.409 8.400 4.225 -0.6506 -0.3211 0.6817 + 34SER N11548 4.563 8.378 4.059 0.4749 0.0322 -0.5801 + 34SER HN11549 4.600 8.392 3.967 3.6418 2.6945 0.8646 + 34SER CA11550 4.647 8.279 4.132 -0.7610 0.7368 -0.1982 + 34SER HA11551 4.577 8.227 4.195 0.2526 -0.9761 -0.4471 + 34SER CB11552 4.717 8.179 4.037 -0.3473 0.2786 -0.1320 + 34SER HB111553 4.792 8.227 3.970 -0.6664 -0.4394 -1.0248 + 34SER HB211554 4.647 8.134 3.964 0.7118 -1.9069 0.1022 + 34SER OG11555 4.779 8.071 4.107 0.2884 0.2350 0.1482 + 34SER HG111556 4.865 8.099 4.138 -1.0030 0.7959 3.6148 + 34SER C11557 4.756 8.343 4.215 0.2369 0.5192 0.2201 + 34SER O11558 4.816 8.295 4.315 -0.3265 -0.3334 0.2847 + 35PHE N11559 4.787 8.466 4.176 -0.4323 0.9174 -0.3696 + 35PHE HN11560 4.756 8.505 4.089 -0.3519 -0.1750 -0.9049 + 35PHE CA11561 4.875 8.546 4.258 0.1723 0.5791 -0.7625 + 35PHE HA11562 4.963 8.486 4.274 -0.0580 0.6577 0.9212 + 35PHE CB11563 4.917 8.678 4.196 0.4365 0.3480 -0.0284 + 35PHE HB111564 4.830 8.727 4.147 -2.8975 -1.4505 3.5255 + 35PHE HB211565 4.986 8.650 4.114 1.4473 -1.9916 1.5090 + 35PHE CG11566 4.989 8.770 4.294 -0.3480 0.2795 0.0012 + 35PHE CD111567 5.092 8.723 4.377 0.2378 0.0571 -0.5792 + 35PHE HD111568 5.124 8.620 4.366 -0.4399 -0.2554 0.2342 + 35PHE CE111569 5.153 8.804 4.476 -0.2825 -0.5874 0.1546 + 35PHE HE111570 5.232 8.764 4.539 0.1757 0.0311 -0.0170 + 35PHE CZ11571 5.108 8.937 4.484 -0.1840 0.1820 0.1017 + 35PHE HZ11572 5.149 8.998 4.563 0.8061 -0.4284 0.0622 + 35PHE CD211573 4.943 8.897 4.307 0.3054 -0.2239 0.2442 + 35PHE HD211574 4.860 8.932 4.247 -0.3636 -1.0228 0.6847 + 35PHE CE211575 4.997 8.979 4.409 0.0433 0.3986 0.8035 + 35PHE HE211576 4.956 9.076 4.431 0.7686 1.1123 -0.8001 + 35PHE C11577 4.801 8.578 4.392 0.5506 -0.2746 0.0916 + 35PHE O11578 4.856 8.559 4.497 -0.4587 0.5938 0.4488 + 36PHE N11579 4.671 8.621 4.380 0.2287 0.2616 -0.3648 + 36PHE HN11580 4.639 8.644 4.288 -0.9596 1.2265 0.2697 + 36PHE CA11581 4.588 8.645 4.496 0.0483 0.0099 0.1732 + 36PHE HA11582 4.646 8.702 4.566 1.6748 -1.7748 0.3738 + 36PHE CB11583 4.469 8.734 4.461 0.3313 -0.9475 0.3732 + 36PHE HB111584 4.416 8.686 4.376 -0.7356 2.1689 -0.8474 + 36PHE HB211585 4.497 8.837 4.432 -1.5792 -0.6642 -0.5759 + 36PHE CG11586 4.379 8.747 4.579 0.1912 0.3264 0.4463 + 36PHE CD111587 4.425 8.797 4.702 0.1331 0.3891 -0.3961 + 36PHE HD111588 4.530 8.824 4.709 0.1918 0.5449 -1.6696 + 36PHE CE111589 4.341 8.790 4.821 -0.7291 0.9649 0.2849 + 36PHE HE111590 4.374 8.825 4.918 -0.2627 1.7655 -0.1562 + 36PHE CZ11591 4.206 8.761 4.798 -0.4671 0.5067 -0.0597 + 36PHE HZ11592 4.151 8.762 4.891 1.1994 -0.5555 0.9989 + 36PHE CD211593 4.246 8.712 4.566 -0.1416 -0.0910 -0.2672 + 36PHE HD211594 4.204 8.669 4.476 -1.7308 -0.4269 0.6064 + 36PHE CE211595 4.158 8.723 4.676 -0.3043 0.4008 0.3911 + 36PHE HE211596 4.053 8.710 4.652 -0.1440 -0.1810 -0.0055 + 36PHE C11597 4.560 8.513 4.574 -0.7561 0.3166 -0.6424 + 36PHE O11598 4.562 8.515 4.697 0.4647 0.4257 0.0604 + 37ARG N11599 4.534 8.404 4.509 -0.1858 -0.5467 0.3226 + 37ARG HN11600 4.527 8.413 4.410 1.2065 -0.4984 0.2110 + 37ARG CA11601 4.502 8.280 4.575 -0.1068 0.5204 -0.2662 + 37ARG HA11602 4.440 8.302 4.661 -1.6096 -0.3660 -1.0723 + 37ARG CB11603 4.411 8.188 4.483 0.7353 0.6441 0.3265 + 37ARG HB111604 4.398 8.095 4.542 1.7791 -0.1043 -0.5576 + 37ARG HB211605 4.468 8.166 4.390 -0.4964 0.0612 -0.3189 + 37ARG CG11606 4.278 8.262 4.458 -0.2713 -0.3045 0.2395 + 37ARG HG111607 4.301 8.366 4.428 3.3575 -1.2208 -0.7283 + 37ARG HG211608 4.222 8.272 4.553 0.2140 5.1338 0.2448 + 37ARG CD11609 4.179 8.188 4.365 -0.3679 0.4681 0.4388 + 37ARG HD111610 4.159 8.085 4.400 0.8227 -0.6312 -1.8990 + 37ARG HD211611 4.226 8.172 4.266 0.2151 -2.1726 1.0729 + 37ARG NE11612 4.052 8.263 4.354 0.1365 0.3647 0.3753 + 37ARG HE11613 3.969 8.214 4.380 -0.9737 0.6114 -2.3371 + 37ARG CZ11614 4.031 8.380 4.300 0.4277 -0.0212 -0.6488 + 37ARG NH111615 3.918 8.426 4.255 0.5317 0.3545 -0.3262 + 37ARG HH1111616 3.849 8.354 4.246 0.4867 0.0720 1.8195 + 37ARG HH1211617 3.905 8.523 4.233 1.3209 0.7794 0.9486 + 37ARG NH211618 4.129 8.470 4.289 -0.1944 0.1459 0.0203 + 37ARG HH2111619 4.225 8.441 4.292 -0.3227 -0.2280 0.5346 + 37ARG HH2211620 4.111 8.532 4.213 0.5971 -1.9773 -2.0188 + 37ARG C11621 4.625 8.204 4.631 0.0325 -0.4510 0.4994 + 37ARG O11622 4.606 8.116 4.713 0.3333 -0.9432 -0.1562 + 38ALA N11623 4.748 8.241 4.589 -0.3655 0.4597 0.5581 + 38ALA HN11624 4.759 8.319 4.528 2.3614 0.3022 0.6844 + 38ALA CA11625 4.877 8.198 4.643 -0.0450 0.0146 0.0151 + 38ALA HA11626 4.869 8.093 4.667 -0.7538 0.3024 1.1423 + 38ALA CB11627 4.996 8.234 4.549 -0.1306 0.2743 0.6079 + 38ALA HB111628 4.999 8.344 4.539 1.0464 0.3311 1.3628 + 38ALA HB211629 4.980 8.185 4.451 -0.6469 2.3801 -0.4162 + 38ALA HB311630 5.094 8.206 4.592 -0.4804 -1.0775 0.5716 + 38ALA C11631 4.893 8.264 4.781 0.1264 0.4164 -0.1338 + 38ALA O11632 4.928 8.196 4.876 -0.3193 1.0031 -0.6665 + 39LEU N11633 4.856 8.394 4.797 -0.1771 0.3861 0.1087 + 39LEU HN11634 4.833 8.444 4.714 -1.6490 0.8638 0.7778 + 39LEU CA11635 4.858 8.461 4.925 -0.2228 -0.1110 -0.5488 + 39LEU HA11636 4.955 8.454 4.973 -2.5422 -0.8859 4.6580 + 39LEU CB11637 4.809 8.604 4.917 -0.2103 0.1235 -0.3464 + 39LEU HB111638 4.803 8.649 5.018 -1.6307 0.4912 -0.5795 + 39LEU HB211639 4.704 8.592 4.883 -1.0773 -0.8960 2.4756 + 39LEU CG11640 4.887 8.697 4.821 0.6870 -0.4392 -0.6943 + 39LEU HG11641 4.874 8.662 4.717 1.3919 -2.2708 -0.2050 + 39LEU CD111642 4.834 8.840 4.831 -0.3901 0.6081 0.0396 + 39LEU HD1111643 4.723 8.850 4.821 -0.6794 0.6242 2.6793 + 39LEU HD1211644 4.881 8.896 4.747 0.9768 -3.4467 -2.1207 + 39LEU HD1311645 4.874 8.889 4.922 0.5040 2.5599 -1.3210 + 39LEU CD211646 5.031 8.690 4.854 0.0327 -0.2329 -0.0263 + 39LEU HD2111647 5.047 8.688 4.963 -0.0719 -1.7195 -0.0197 + 39LEU HD2211648 5.091 8.775 4.816 2.3252 -1.8393 -0.1698 + 39LEU HD2311649 5.076 8.592 4.829 -1.4189 -1.1550 0.8706 + 39LEU C11650 4.765 8.389 5.026 -0.5170 0.0388 -0.0914 + 39LEU O11651 4.796 8.378 5.145 0.4965 0.3086 0.4926 + 40ILE N11652 4.646 8.348 4.984 0.0915 0.0658 -0.2995 + 40ILE HN11653 4.630 8.368 4.888 1.7974 -0.4037 -0.7253 + 40ILE CA11654 4.556 8.261 5.069 0.1741 0.8462 -0.1276 + 40ILE HA11655 4.529 8.315 5.159 -1.9740 0.5911 -0.5515 + 40ILE CB11656 4.424 8.218 5.003 -0.2164 -0.2548 -1.0410 + 40ILE HB11657 4.449 8.161 4.910 -0.0696 -0.9385 -0.5913 + 40ILE CG211658 4.335 8.120 5.093 0.2767 -0.5231 -0.5741 + 40ILE HG2111659 4.327 8.164 5.195 2.3981 -1.7971 0.2214 + 40ILE HG2211660 4.380 8.023 5.125 -3.3265 -1.4568 2.3817 + 40ILE HG2311661 4.239 8.102 5.040 -0.9146 0.2485 1.2429 + 40ILE CG111662 4.338 8.339 4.968 0.5165 0.0765 0.8188 + 40ILE HG1111663 4.404 8.406 4.909 0.6593 -0.6982 0.0856 + 40ILE HG1211664 4.302 8.381 5.064 -2.6374 -1.2653 0.3205 + 40ILE CD11665 4.223 8.306 4.866 -0.6336 0.4358 0.0228 + 40ILE HD111666 4.166 8.394 4.830 -2.6380 0.0718 2.0621 + 40ILE HD211667 4.142 8.244 4.910 -0.3260 0.1539 0.1985 + 40ILE HD311668 4.257 8.255 4.773 -0.1948 0.6428 0.0679 + 40ILE C11669 4.616 8.130 5.112 0.0836 0.3244 0.1119 + 40ILE O11670 4.607 8.093 5.228 0.4836 -0.3671 0.0562 + 41ALA N11671 4.677 8.050 5.017 0.3994 0.3337 -0.2292 + 41ALA HN11672 4.677 8.076 4.921 -1.0131 -1.3798 -0.7500 + 41ALA CA11673 4.737 7.923 5.050 0.0860 1.0356 0.1104 + 41ALA HA11674 4.658 7.861 5.089 2.1136 -0.7639 1.5868 + 41ALA CB11675 4.786 7.863 4.920 0.2382 -0.2222 0.5155 + 41ALA HB111676 4.881 7.910 4.886 -0.7962 0.6003 -1.4045 + 41ALA HB211677 4.703 7.877 4.848 0.8295 3.1729 0.3212 + 41ALA HB311678 4.814 7.756 4.924 1.0947 -0.1382 -1.6616 + 41ALA C11679 4.847 7.931 5.158 -0.4711 -0.1216 0.4226 + 41ALA O11680 4.849 7.852 5.255 -0.4563 0.4975 0.4171 + 42GLU N11681 4.931 8.036 5.150 -0.2964 -0.0145 -0.4362 + 42GLU HN11682 4.923 8.105 5.078 1.4397 0.0422 -0.6356 + 42GLU CA11683 5.029 8.063 5.254 0.3313 0.4327 0.2146 + 42GLU HA11684 5.086 7.972 5.257 3.1062 1.8036 -3.5484 + 42GLU CB11685 5.129 8.169 5.210 -0.0729 -0.4639 -0.3105 + 42GLU HB111686 5.206 8.192 5.286 -1.5768 -0.9863 1.4436 + 42GLU HB211687 5.075 8.261 5.178 0.2105 0.1831 1.0021 + 42GLU CG11688 5.214 8.129 5.088 -0.6406 -0.2797 0.3473 + 42GLU HG111689 5.284 8.207 5.052 1.5608 -3.0759 -1.9201 + 42GLU HG211690 5.163 8.105 4.993 0.5437 0.1096 -0.4070 + 42GLU CD11691 5.324 8.027 5.122 0.9661 -0.2375 0.1273 + 42GLU OE111692 5.402 8.045 5.214 -0.1992 0.3607 0.2677 + 42GLU OE211693 5.331 7.935 5.037 -0.1974 0.3644 -0.3638 + 42GLU C11694 4.971 8.088 5.395 1.0256 -0.5297 0.7112 + 42GLU O11695 5.013 8.027 5.491 -0.3437 0.2341 0.5485 + 43PHE N11696 4.858 8.169 5.396 -0.9365 -0.5591 -0.1073 + 43PHE HN11697 4.827 8.210 5.310 0.4570 0.7121 -0.0343 + 43PHE CA11698 4.787 8.205 5.518 -0.4049 -0.1748 -0.9801 + 43PHE HA11699 4.860 8.232 5.593 -1.5620 -1.6154 0.7557 + 43PHE CB11700 4.688 8.332 5.491 0.0429 0.2971 0.1331 + 43PHE HB111701 4.657 8.320 5.385 -0.0049 -0.0108 0.1798 + 43PHE HB211702 4.764 8.412 5.504 0.4458 -0.2818 1.6949 + 43PHE CG11703 4.569 8.354 5.573 0.0799 -0.0183 0.3831 + 43PHE CD111704 4.598 8.420 5.692 -0.0715 -0.8841 0.2036 + 43PHE HD111705 4.693 8.469 5.708 -0.6564 0.7738 -1.0143 + 43PHE CE111706 4.497 8.433 5.787 0.5852 -0.5385 -0.7018 + 43PHE HE111707 4.524 8.467 5.886 0.4730 -1.2617 -0.4154 + 43PHE CZ11708 4.372 8.367 5.763 -0.4673 0.4379 1.0453 + 43PHE HZ11709 4.289 8.371 5.831 -1.0991 -0.1233 0.3258 + 43PHE CD211710 4.445 8.294 5.542 -0.1124 0.0522 0.3644 + 43PHE HD211711 4.414 8.247 5.450 0.0097 0.0233 0.3389 + 43PHE CE211712 4.346 8.301 5.643 -0.7804 -0.9182 0.5362 + 43PHE HE211713 4.251 8.254 5.627 -0.3790 -0.9268 -2.3178 + 43PHE C11714 4.719 8.082 5.588 -1.3104 -0.4469 -0.0421 + 43PHE O11715 4.757 8.052 5.703 0.3219 0.0107 0.2342 + 44ILE N11716 4.645 8.007 5.515 0.1199 -0.6397 -1.0067 + 44ILE HN11717 4.620 8.028 5.421 -1.7035 1.7999 -0.0859 + 44ILE CA11718 4.584 7.884 5.570 -0.0409 -0.0888 1.0594 + 44ILE HA11719 4.528 7.904 5.659 1.0085 0.5234 1.5936 + 44ILE CB11720 4.474 7.820 5.474 0.0301 0.2793 0.0605 + 44ILE HB11721 4.511 7.824 5.369 4.5052 -0.7743 1.3668 + 44ILE CG211722 4.452 7.667 5.504 -0.5715 -0.5773 0.4193 + 44ILE HG2111723 4.383 7.625 5.427 -0.4502 0.8063 -0.4856 + 44ILE HG2211724 4.400 7.652 5.601 -2.4750 0.1009 -0.4385 + 44ILE HG2311725 4.550 7.616 5.506 0.5906 1.5698 0.7883 + 44ILE CG111726 4.347 7.909 5.485 -0.0591 -0.4204 0.0389 + 44ILE HG1111727 4.265 7.872 5.419 -0.0979 1.5393 -1.0883 + 44ILE HG1211728 4.370 8.009 5.443 -0.1214 -0.8946 -1.1709 + 44ILE CD11729 4.274 7.939 5.620 0.1571 0.2431 -0.1480 + 44ILE HD111730 4.226 7.848 5.662 -0.4270 -0.1082 -1.5381 + 44ILE HD211731 4.186 8.006 5.608 -0.9725 -1.4377 -1.7323 + 44ILE HD311732 4.339 7.982 5.699 -0.6170 3.1700 -0.9787 + 44ILE C11733 4.691 7.780 5.608 0.2644 -0.1319 -0.6032 + 44ILE O11734 4.692 7.725 5.717 1.0502 0.1185 -0.1333 + 45ALA N11735 4.794 7.758 5.523 0.2248 -0.0184 0.6735 + 45ALA HN11736 4.788 7.807 5.437 0.9164 2.8466 2.1172 + 45ALA CA11737 4.901 7.667 5.556 0.0490 -0.4855 -0.5179 + 45ALA HA11738 4.850 7.575 5.583 1.1294 -1.7856 -2.6411 + 45ALA CB11739 4.986 7.629 5.434 -1.0302 0.0814 0.6702 + 45ALA HB111740 5.019 7.716 5.373 -0.2159 1.6708 3.2450 + 45ALA HB211741 4.928 7.559 5.369 0.4893 -0.3516 -0.2804 + 45ALA HB311742 5.076 7.574 5.470 -1.3327 -0.2610 0.9114 + 45ALA C11743 4.979 7.711 5.688 1.3574 0.7657 0.1537 + 45ALA O11744 5.007 7.640 5.785 0.0446 -0.4982 0.3348 + 46THR N11745 5.010 7.843 5.693 -0.2279 0.5133 -0.2602 + 46THR HN11746 4.984 7.902 5.616 1.3048 0.7088 -0.6549 + 46THR CA11747 5.064 7.889 5.824 0.0580 -1.1306 0.4664 + 46THR HA11748 5.149 7.830 5.855 0.3894 -0.4815 0.8095 + 46THR CB11749 5.121 8.029 5.800 -0.0256 0.0032 -0.3925 + 46THR HB11750 5.039 8.104 5.807 0.9124 1.1041 -0.9365 + 46THR OG111751 5.183 8.046 5.675 -0.2185 0.0073 0.2418 + 46THR HG111752 5.128 8.021 5.601 -1.4787 2.6434 0.1552 + 46THR CG211753 5.228 8.057 5.908 -0.4778 -0.3384 0.0498 + 46THR HG2111754 5.274 8.153 5.874 0.9310 -0.3615 1.7741 + 46THR HG2211755 5.309 7.981 5.906 -1.4737 -1.4485 0.5779 + 46THR HG2311756 5.185 8.051 6.010 0.8467 -0.2192 0.6286 + 46THR C11757 4.969 7.889 5.940 -0.9895 0.1469 -0.6404 + 46THR O11758 5.011 7.861 6.051 0.0668 0.6966 -0.3680 + 47LEU N11759 4.840 7.906 5.922 0.1331 0.4268 0.5062 + 47LEU HN11760 4.808 7.921 5.828 0.3932 -2.5524 -0.1759 + 47LEU CA11761 4.735 7.890 6.015 -0.3513 0.0946 -0.2385 + 47LEU HA11762 4.771 7.947 6.100 3.0231 -0.9532 -0.8198 + 47LEU CB11763 4.601 7.950 5.960 0.2647 -0.0931 0.1564 + 47LEU HB111764 4.576 7.905 5.861 0.0650 0.6990 -0.1562 + 47LEU HB211765 4.612 8.059 5.944 -2.0381 -0.1542 -2.8270 + 47LEU CG11766 4.482 7.929 6.057 0.2024 -0.6825 0.7552 + 47LEU HG11767 4.516 7.960 6.159 0.4939 1.6495 0.0059 + 47LEU CD111768 4.367 8.021 6.023 -0.0288 0.9428 -0.1916 + 47LEU HD1111769 4.302 7.988 5.940 -0.2374 1.5130 -0.2621 + 47LEU HD1211770 4.395 8.123 5.989 -1.4751 1.0645 -1.0656 + 47LEU HD1311771 4.294 8.037 6.105 0.6116 1.6039 0.2690 + 47LEU CD211772 4.415 7.791 6.061 0.6559 0.0159 0.3483 + 47LEU HD2111773 4.401 7.750 5.959 -0.8393 -0.4269 0.6948 + 47LEU HD2211774 4.316 7.801 6.113 1.2231 -1.3731 1.8041 + 47LEU HD2311775 4.477 7.719 6.118 -1.1809 -1.9164 0.0351 + 47LEU C11776 4.719 7.751 6.073 -0.7865 -0.2979 0.0951 + 47LEU O11777 4.709 7.736 6.194 -0.7312 0.3100 0.0955 + 48LEU N11778 4.726 7.649 5.984 0.5460 0.2395 -0.3033 + 48LEU HN11779 4.719 7.680 5.889 -0.9567 -0.7033 -0.5356 + 48LEU CA11780 4.740 7.509 6.022 0.2663 -0.5395 0.2210 + 48LEU HA11781 4.670 7.489 6.102 -0.2336 0.7821 0.1377 + 48LEU CB11782 4.715 7.402 5.910 -0.5553 0.0949 0.1662 + 48LEU HB111783 4.729 7.295 5.938 -1.2084 0.5839 2.5948 + 48LEU HB211784 4.793 7.427 5.834 -0.0726 0.8391 0.8912 + 48LEU CG11785 4.578 7.422 5.840 -0.3113 0.2274 0.8402 + 48LEU HG11786 4.578 7.520 5.787 -0.6899 0.5253 1.3809 + 48LEU CD111787 4.550 7.313 5.732 0.2730 0.2154 -0.2646 + 48LEU HD1111788 4.594 7.216 5.765 -1.4113 0.2851 2.5525 + 48LEU HD1211789 4.611 7.342 5.644 1.4151 2.1218 1.0755 + 48LEU HD1311790 4.443 7.299 5.706 0.3627 -1.4313 0.1026 + 48LEU CD211791 4.460 7.436 5.937 -0.0138 -0.0213 0.3284 + 48LEU HD2111792 4.469 7.344 5.999 1.8653 -0.9661 -1.2304 + 48LEU HD2211793 4.362 7.431 5.884 -1.3845 -0.8755 2.7780 + 48LEU HD2311794 4.467 7.521 6.008 3.0631 -1.7737 2.3208 + 48LEU C11795 4.871 7.476 6.085 -0.7967 0.1121 0.3009 + 48LEU O11796 4.862 7.398 6.178 -0.1589 0.9592 0.2666 + 49PHE N11797 4.988 7.520 6.039 0.2418 -0.5258 -0.0522 + 49PHE HN11798 5.001 7.584 5.963 2.8563 1.6464 2.0154 + 49PHE CA11799 5.117 7.483 6.095 0.4005 0.2332 0.2780 + 49PHE HA11800 5.125 7.376 6.086 2.5862 0.0035 3.4852 + 49PHE CB11801 5.224 7.539 6.004 0.7603 -0.8704 -0.5208 + 49PHE HB111802 5.196 7.645 5.983 -2.1031 -1.3436 0.3854 + 49PHE HB211803 5.216 7.492 5.904 -0.2005 0.2456 -0.9973 + 49PHE CG11804 5.364 7.531 6.058 0.5826 -1.4854 -0.8745 + 49PHE CD111805 5.434 7.415 6.083 -0.3579 0.5110 -0.7413 + 49PHE HD111806 5.377 7.323 6.081 -0.2626 0.4072 0.6233 + 49PHE CE111807 5.569 7.413 6.123 -0.9801 0.4869 0.4152 + 49PHE HE111808 5.611 7.316 6.142 -0.8426 0.7191 1.3478 + 49PHE CZ11809 5.633 7.534 6.135 0.3255 0.2002 0.0095 + 49PHE HZ11810 5.740 7.543 6.143 0.2352 0.1843 1.5793 + 49PHE CD211811 5.432 7.653 6.068 -0.2811 -0.7595 0.1339 + 49PHE HD211812 5.387 7.746 6.037 3.0968 0.9406 -0.1101 + 49PHE CE211813 5.561 7.657 6.109 0.1057 0.1379 0.6520 + 49PHE HE211814 5.616 7.749 6.123 -1.6436 1.5042 -0.8562 + 49PHE C11815 5.133 7.518 6.239 -0.1520 -0.5356 0.0282 + 49PHE O11816 5.178 7.439 6.324 0.4690 -0.3157 -0.1939 + 50LEU N11817 5.092 7.646 6.268 0.5519 -0.4625 0.3298 + 50LEU HN11818 5.058 7.703 6.194 -1.7370 -2.5797 -0.3702 + 50LEU CA11819 5.081 7.694 6.404 -0.5798 -0.0312 0.3357 + 50LEU HA11820 5.177 7.667 6.447 0.8706 1.8860 -1.4793 + 50LEU CB11821 5.076 7.851 6.414 -0.2014 -0.9136 0.2814 + 50LEU HB111822 5.021 7.884 6.506 -0.7377 0.1317 -0.3954 + 50LEU HB211823 5.020 7.879 6.323 1.6619 -2.6627 -1.4900 + 50LEU CG11824 5.217 7.921 6.416 0.0983 0.1307 -0.1247 + 50LEU HG11825 5.201 8.031 6.417 -1.2987 -0.0583 -0.7354 + 50LEU CD111826 5.293 7.880 6.547 0.8531 -1.0023 0.3121 + 50LEU HD1111827 5.227 7.910 6.632 1.6066 -0.7920 0.8298 + 50LEU HD1211828 5.384 7.942 6.555 1.7376 -2.3691 1.3160 + 50LEU HD1311829 5.328 7.775 6.539 3.7564 0.0136 -2.3457 + 50LEU CD211830 5.313 7.887 6.296 0.0257 -0.0207 -0.1543 + 50LEU HD2111831 5.362 7.787 6.298 1.5369 0.6940 0.1830 + 50LEU HD2211832 5.394 7.962 6.305 0.1282 -0.1020 -0.3723 + 50LEU HD2311833 5.265 7.908 6.198 1.1514 0.9433 -0.5173 + 50LEU C11834 4.978 7.643 6.492 0.8530 -0.7300 0.5761 + 50LEU O11835 4.997 7.627 6.611 -0.0110 0.1311 -0.4682 + 51TYR N11836 4.852 7.608 6.437 0.0603 -0.7229 -0.2539 + 51TYR HN11837 4.835 7.630 6.342 0.3212 1.3300 0.1290 + 51TYR CA11838 4.741 7.543 6.510 -0.3886 0.4529 -0.3474 + 51TYR HA11839 4.712 7.597 6.600 0.5551 -2.5214 1.9120 + 51TYR CB11840 4.609 7.526 6.416 0.0813 -0.0409 -0.2453 + 51TYR HB111841 4.639 7.474 6.322 1.9612 -1.9592 1.3331 + 51TYR HB211842 4.563 7.624 6.389 -0.9585 -0.8826 -1.6580 + 51TYR CG11843 4.505 7.434 6.480 -0.5792 0.2705 0.0597 + 51TYR CD111844 4.433 7.473 6.597 -0.1678 -0.4454 0.4759 + 51TYR HD111845 4.455 7.570 6.639 -0.1857 -0.5477 0.7195 + 51TYR CE111846 4.339 7.388 6.658 -0.3814 -0.4621 0.4185 + 51TYR HE111847 4.293 7.424 6.749 -0.2952 -1.5086 0.8831 + 51TYR CZ11848 4.334 7.259 6.607 0.4496 0.7505 -0.0344 + 51TYR OH11849 4.270 7.164 6.689 0.9158 -0.3145 -0.6405 + 51TYR HH11850 4.257 7.086 6.634 -1.1931 -1.1907 0.9501 + 51TYR CD211851 4.470 7.309 6.420 -0.2472 0.4491 0.1556 + 51TYR HD211852 4.505 7.285 6.321 -0.2679 -0.2967 0.3293 + 51TYR CE211853 4.391 7.218 6.490 0.6215 0.5433 0.1212 + 51TYR HE211854 4.357 7.128 6.442 -4.3846 2.3101 -0.2526 + 51TYR C11855 4.786 7.406 6.568 0.3971 -0.2322 0.5547 + 51TYR O11856 4.782 7.379 6.683 -0.5240 -0.3629 -0.1610 + 52VAL N11857 4.836 7.320 6.479 -0.3547 -0.5032 0.3460 + 52VAL HN11858 4.837 7.337 6.381 -1.6137 -2.1760 -0.0079 + 52VAL CA11859 4.876 7.183 6.509 0.8846 0.2102 -0.3923 + 52VAL HA11860 4.788 7.149 6.562 -1.9029 2.6587 -3.0056 + 52VAL CB11861 4.887 7.097 6.382 0.2825 -0.1809 0.4315 + 52VAL HB11862 4.953 7.145 6.306 0.0120 -2.3840 -1.3055 + 52VAL CG111863 4.942 6.954 6.402 -0.7109 0.4181 -0.4795 + 52VAL HG1111864 5.053 6.955 6.405 -0.6467 -2.1045 0.2172 + 52VAL HG1211865 4.917 6.888 6.316 1.2960 -2.0632 0.6890 + 52VAL HG1311866 4.900 6.909 6.495 0.4437 -0.5355 -0.3902 + 52VAL CG211867 4.742 7.094 6.320 -0.1383 -0.9186 0.8133 + 52VAL HG2111868 4.732 7.184 6.256 -0.1421 -0.1105 1.9145 + 52VAL HG2211869 4.652 7.112 6.383 -1.7463 0.1636 -1.6605 + 52VAL HG2311870 4.730 7.010 6.248 -0.3414 0.0831 -0.3435 + 52VAL C11871 4.992 7.160 6.605 -1.0934 -0.0299 0.2021 + 52VAL O11872 4.998 7.073 6.689 -0.3074 0.2305 0.0403 + 53THR N11873 5.092 7.256 6.597 -0.1462 -0.2419 -0.1944 + 53THR HN11874 5.094 7.331 6.531 2.6436 -0.6965 -0.7349 + 53THR CA11875 5.217 7.243 6.670 -0.3503 0.5044 -0.0077 + 53THR HA11876 5.233 7.136 6.678 0.1189 0.4146 -1.6627 + 53THR CB11877 5.335 7.312 6.597 0.1695 0.0308 0.1638 + 53THR HB11878 5.423 7.311 6.665 -0.4979 -1.1210 1.0506 + 53THR OG111879 5.297 7.444 6.558 0.1537 -0.3513 0.0607 + 53THR HG111880 5.274 7.436 6.465 0.8465 -0.8193 -0.0787 + 53THR CG211881 5.364 7.225 6.472 0.3185 -0.1924 0.4659 + 53THR HG2111882 5.430 7.138 6.489 1.2563 0.2427 -0.7730 + 53THR HG2211883 5.423 7.273 6.392 0.4363 0.5663 0.9949 + 53THR HG2311884 5.274 7.196 6.414 -0.1419 0.4120 0.8566 + 53THR C11885 5.206 7.297 6.809 0.3666 0.7094 -0.0079 + 53THR O11886 5.264 7.239 6.896 0.9330 -0.1464 0.3390 + 54VAL N11887 5.130 7.403 6.830 0.0799 -0.2524 0.4442 + 54VAL HN11888 5.106 7.457 6.750 2.4699 0.1739 -0.0823 + 54VAL CA11889 5.105 7.464 6.962 0.1892 -0.4321 0.3410 + 54VAL HA11890 5.196 7.475 7.020 -0.6889 -0.3116 1.7541 + 54VAL CB11891 5.056 7.610 6.943 0.0840 -0.1737 0.0666 + 54VAL HB11892 4.966 7.613 6.877 0.1882 0.3380 -0.0543 + 54VAL CG111893 5.024 7.682 7.077 -0.3404 1.1375 0.8339 + 54VAL HG1111894 4.940 7.619 7.113 0.8374 -0.3088 1.1467 + 54VAL HG1211895 4.983 7.779 7.040 -1.4580 0.1712 -0.5314 + 54VAL HG1311896 5.112 7.688 7.145 -0.6165 3.6723 1.0902 + 54VAL CG211897 5.165 7.677 6.866 0.0729 -0.4522 1.0740 + 54VAL HG2111898 5.266 7.663 6.909 1.1011 -1.8170 -1.5661 + 54VAL HG2211899 5.148 7.786 6.849 2.0272 -0.1383 0.9032 + 54VAL HG2311900 5.165 7.648 6.758 -1.9349 -0.7040 1.1030 + 54VAL C11901 5.004 7.377 7.046 -0.2279 0.2870 0.0211 + 54VAL O11902 5.013 7.350 7.170 -0.2362 -0.0738 0.6816 + 55ALA N11903 4.905 7.326 6.977 -0.7703 0.4807 -0.5459 + 55ALA HN11904 4.903 7.352 6.880 -0.3915 -1.9285 -1.2735 + 55ALA CA11905 4.829 7.207 7.009 0.5202 -0.1326 -0.5876 + 55ALA HA11906 4.757 7.239 7.083 1.1516 -0.1458 0.0410 + 55ALA CB11907 4.734 7.169 6.894 -0.4154 -0.6086 0.7569 + 55ALA HB111908 4.671 7.079 6.908 -0.7747 -0.7758 -1.5905 + 55ALA HB211909 4.798 7.158 6.804 -0.1266 1.0966 0.7129 + 55ALA HB311910 4.668 7.256 6.875 3.1925 2.0951 -0.4267 + 55ALA C11911 4.903 7.084 7.063 0.3560 0.0792 -0.4660 + 55ALA O11912 4.854 7.022 7.159 -0.7158 -0.1091 -0.1166 + 56THR N11913 5.015 7.047 7.007 -0.2437 -0.0817 -0.4502 + 56THR HN11914 5.049 7.098 6.928 -0.8792 0.1322 -0.5881 + 56THR CA11915 5.094 6.933 7.059 0.0017 -0.2470 0.9114 + 56THR HA11916 5.025 6.852 7.076 -0.2945 0.0341 1.0631 + 56THR CB11917 5.191 6.892 6.950 -0.0550 -0.1810 0.2917 + 56THR HB11918 5.259 6.979 6.936 -1.9038 1.3912 0.6631 + 56THR OG111919 5.120 6.855 6.830 0.8396 -0.2347 0.3382 + 56THR HG111920 5.062 6.929 6.808 0.5042 -0.6204 -0.0810 + 56THR CG211921 5.264 6.761 6.982 -0.4182 0.1061 -0.1553 + 56THR HG2111922 5.330 6.740 6.895 0.3305 -0.2801 0.4867 + 56THR HG2211923 5.199 6.676 7.012 -0.0330 -0.4649 -0.9044 + 56THR HG2311924 5.341 6.776 7.061 -1.2165 -3.1910 1.4408 + 56THR C11925 5.168 6.966 7.191 -0.5457 -0.8789 -0.2973 + 56THR O11926 5.189 6.883 7.279 -0.3538 -0.3644 0.1208 + 57VAL N11927 5.207 7.087 7.223 0.1221 -0.0880 1.3887 + 57VAL HN11928 5.201 7.161 7.157 -0.9338 0.3437 1.9546 + 57VAL CA11929 5.262 7.131 7.354 -0.3043 0.6001 -0.1357 + 57VAL HA11930 5.348 7.072 7.385 -0.0321 1.2694 0.4268 + 57VAL CB11931 5.331 7.269 7.348 -0.2553 -0.5199 0.4427 + 57VAL HB11932 5.253 7.347 7.333 -0.0804 -0.1447 1.4300 + 57VAL CG111933 5.392 7.294 7.488 0.1024 -0.1006 0.1720 + 57VAL HG1111934 5.331 7.259 7.574 0.3706 -0.8151 0.0774 + 57VAL HG1211935 5.418 7.402 7.494 -1.4793 0.2906 0.4965 + 57VAL HG1311936 5.486 7.237 7.497 -0.6498 -1.2637 0.9697 + 57VAL CG211937 5.443 7.272 7.240 -0.0362 1.1996 0.5410 + 57VAL HG2111938 5.529 7.211 7.276 0.8646 -0.2293 -3.4785 + 57VAL HG2211939 5.485 7.374 7.222 0.8102 0.9979 1.3425 + 57VAL HG2311940 5.403 7.222 7.149 -2.3604 3.2859 0.3119 + 57VAL C11941 5.151 7.129 7.462 0.3019 0.0924 0.4375 + 57VAL O11942 5.165 7.087 7.576 -0.1410 0.3165 -0.4866 + 58ILE N11943 5.023 7.161 7.412 0.5511 -0.4067 0.0142 + 58ILE HN11944 5.017 7.193 7.318 2.7704 2.9468 0.8494 + 58ILE CA11945 4.911 7.156 7.505 -0.1571 0.4212 0.6249 + 58ILE HA11946 4.936 7.194 7.603 0.8250 0.6965 0.2789 + 58ILE CB11947 4.795 7.242 7.452 -0.4271 -0.2019 -0.2330 + 58ILE HB11948 4.768 7.219 7.347 -1.2352 -0.8556 0.1009 + 58ILE CG211949 4.679 7.214 7.540 -0.4413 0.0982 -0.8608 + 58ILE HG2111950 4.691 7.205 7.650 0.4641 -3.1932 -1.1304 + 58ILE HG2211951 4.631 7.118 7.512 0.7987 -0.6668 -0.4506 + 58ILE HG2311952 4.600 7.290 7.524 -1.2431 -0.6002 -0.3228 + 58ILE CG111953 4.832 7.396 7.463 -0.7322 1.1128 -0.0648 + 58ILE HG1111954 4.936 7.406 7.428 0.1240 -0.2282 1.8996 + 58ILE HG1211955 4.835 7.405 7.574 -3.1214 0.0535 0.1619 + 58ILE CD11956 4.753 7.489 7.380 -0.2721 0.2061 -0.2312 + 58ILE HD111957 4.655 7.510 7.426 -0.6832 -1.3984 -0.3027 + 58ILE HD211958 4.737 7.440 7.281 2.3968 0.8602 -1.0666 + 58ILE HD311959 4.809 7.582 7.357 -0.6185 0.4584 -0.0486 + 58ILE C11960 4.871 7.014 7.534 -0.2728 0.3351 0.2372 + 58ILE O11961 4.844 6.975 7.647 -0.0273 0.0524 0.2418 + 59GLY N11962 4.884 6.915 7.438 0.1470 -0.2143 -0.1330 + 59GLY HN11963 4.887 6.955 7.347 -0.4435 1.3009 0.4811 + 59GLY CA11964 4.857 6.775 7.468 0.2612 0.4012 -0.6435 + 59GLY HA111965 4.863 6.728 7.371 3.3889 0.0881 -0.3952 + 59GLY HA211966 4.768 6.765 7.528 1.4610 -0.2615 1.0846 + 59GLY C11967 4.972 6.712 7.559 0.1272 -0.4667 -0.0232 + 59GLY O11968 4.948 6.639 7.652 0.0689 -0.4150 -0.0465 + 60HSD N11969 5.098 6.750 7.530 0.1844 -0.2449 -0.0813 + 60HSD HN11970 5.110 6.802 7.446 -0.3607 -1.3763 -0.8806 + 60HSD CA11971 5.209 6.707 7.606 0.0252 0.4041 0.3099 + 60HSD HA11972 5.203 6.600 7.613 0.2706 0.2664 -1.0958 + 60HSD CB11973 5.337 6.752 7.532 -0.1653 -0.4726 0.7041 + 60HSD HB111974 5.330 6.859 7.504 -3.2759 -0.1515 2.2178 + 60HSD HB211975 5.342 6.697 7.436 -1.5499 -1.3804 1.1140 + 60HSD ND111976 5.504 6.594 7.662 0.4733 -0.2206 -0.5144 + 60HSD HD111977 5.440 6.521 7.688 -0.4246 0.4546 -0.7626 + 60HSD CG11978 5.469 6.717 7.606 0.1078 0.7492 0.4657 + 60HSD CE111979 5.630 6.599 7.702 -0.0378 -0.5729 0.2489 + 60HSD HE111980 5.672 6.516 7.760 -1.7222 -0.6987 1.3863 + 60HSD NE211981 5.684 6.713 7.668 0.0089 -0.7020 0.0711 + 60HSD CD211982 5.582 6.788 7.610 -0.3479 0.3357 -0.1210 + 60HSD HD211983 5.599 6.888 7.571 0.6601 -0.3938 -1.6611 + 60HSD C11984 5.217 6.750 7.746 -0.2044 0.1736 0.0248 + 60HSD O11985 5.256 6.669 7.833 0.7872 -0.0330 -0.1865 + 61LYS N11986 5.200 6.883 7.766 -0.1977 0.7885 0.4180 + 61LYS HN11987 5.174 6.938 7.687 -1.2664 -0.5327 -0.1868 + 61LYS CA11988 5.225 6.950 7.890 0.5910 -0.4288 -0.0105 + 61LYS HA11989 5.309 6.908 7.942 0.9195 1.4337 1.0691 + 61LYS CB11990 5.264 7.094 7.864 0.2076 0.2816 -0.2792 + 61LYS HB111991 5.284 7.149 7.958 1.1409 -1.1166 0.3815 + 61LYS HB211992 5.191 7.144 7.797 0.9187 0.5869 -0.8401 + 61LYS CG11993 5.397 7.102 7.793 0.0861 -0.0376 -0.1560 + 61LYS HG111994 5.419 7.206 7.760 -3.8043 1.1580 0.4759 + 61LYS HG211995 5.385 7.040 7.702 3.1746 1.5976 -1.8016 + 61LYS CD11996 5.524 7.046 7.870 -0.5035 -0.1098 0.5563 + 61LYS HD111997 5.622 7.059 7.819 -0.5049 -2.4342 -0.1354 + 61LYS HD211998 5.518 6.936 7.872 1.1594 -0.2254 0.7344 + 61LYS CE11999 5.533 7.095 8.016 -0.1127 -0.0216 -0.5007 + 61LYS HE112000 5.445 7.063 8.077 -0.8562 -0.7229 -1.9016 + 61LYS HE212001 5.551 7.205 8.014 2.3153 -0.3606 0.2610 + 61LYS NZ12002 5.649 7.033 8.086 0.4644 -0.4712 0.5040 + 61LYS HZ112003 5.651 6.929 8.077 0.4463 -0.2984 -2.5207 + 61LYS HZ212004 5.646 7.059 8.187 -1.4524 -2.3091 0.9862 + 61LYS HZ312005 5.738 7.073 8.049 -1.0282 2.4068 -0.2352 + 61LYS C12006 5.120 6.936 7.995 -0.8342 1.0583 -0.1517 + 61LYS O12007 5.149 6.977 8.110 -0.6479 -0.2035 0.3570 + 62LYS N12008 5.002 6.881 7.971 -0.4044 0.5942 0.6783 + 62LYS HN12009 4.987 6.857 7.875 -0.0870 1.8992 0.2811 + 62LYS CA12010 4.905 6.860 8.070 0.4864 0.1229 -0.3997 + 62LYS HA12011 4.914 6.917 8.161 -1.3192 -1.5175 0.9022 + 62LYS CB12012 4.769 6.899 8.013 0.6180 0.0578 0.3653 + 62LYS HB112013 4.776 7.005 7.981 -0.9385 0.1728 0.3658 + 62LYS HB212014 4.698 6.900 8.098 1.1293 -2.3593 0.9128 + 62LYS CG12015 4.704 6.797 7.916 -1.2755 0.4895 -0.3446 + 62LYS HG112016 4.677 6.706 7.975 -1.4299 1.5684 1.3392 + 62LYS HG212017 4.780 6.764 7.843 -0.1841 -1.1408 1.4323 + 62LYS CD12018 4.587 6.856 7.843 0.4253 -0.3035 0.0752 + 62LYS HD112019 4.552 6.776 7.774 0.1093 -0.9847 1.0104 + 62LYS HD212020 4.615 6.941 7.778 -1.4526 0.4331 0.1926 + 62LYS CE12021 4.486 6.926 7.931 -0.7005 0.1317 0.5738 + 62LYS HE112022 4.412 6.965 7.859 0.9127 2.5817 0.1089 + 62LYS HE212023 4.532 7.011 7.987 -1.5281 0.4130 0.8357 + 62LYS NZ12024 4.415 6.833 8.019 0.3614 -0.0828 -0.2245 + 62LYS HZ112025 4.484 6.797 8.089 0.8444 -0.5637 -0.9395 + 62LYS HZ212026 4.359 6.759 7.972 -1.0652 -1.4288 3.2058 + 62LYS HZ312027 4.344 6.889 8.070 -0.1385 -1.0565 0.1703 + 62LYS C12028 4.897 6.712 8.115 0.0137 -0.3825 -0.1876 + 62LYS O12029 4.844 6.685 8.220 -0.4257 -0.0317 -0.0407 + 63ASN N12030 4.960 6.617 8.038 0.7484 -0.3039 0.2913 + 63ASN HN12031 5.006 6.651 7.956 -2.8067 2.3648 -0.8763 + 63ASN CA12032 4.967 6.467 8.067 0.0156 -0.0737 0.1730 + 63ASN HA12033 4.871 6.449 8.112 0.0727 1.2721 0.8714 + 63ASN CB12034 4.973 6.389 7.931 0.0377 0.2362 -0.2734 + 63ASN HB112035 5.046 6.439 7.864 0.1448 0.6645 0.1582 + 63ASN HB212036 4.881 6.406 7.869 -1.4125 1.2301 2.0027 + 63ASN CG12037 5.027 6.251 7.942 0.4510 -0.1161 -0.0701 + 63ASN OD112038 5.134 6.222 7.893 -0.4345 0.4686 -0.2394 + 63ASN ND212039 4.945 6.169 8.022 -0.5079 -0.5042 0.0529 + 63ASN HD2112040 4.962 6.070 8.030 -0.6490 -0.4110 1.9646 + 63ASN HD2212041 4.865 6.205 8.071 0.2585 -0.7335 1.5366 + 63ASN C12042 5.074 6.437 8.172 -1.0006 0.2456 0.7239 + 63ASN O12043 5.183 6.489 8.163 0.4423 0.2360 -0.4961 + 64GLN N12044 5.045 6.355 8.266 -0.3322 -0.4037 0.0416 + 64GLN HN12045 4.956 6.310 8.268 -0.6363 -0.1637 -3.2285 + 64GLN CA12046 5.131 6.336 8.376 -0.0874 -0.1593 0.4717 + 64GLN HA12047 5.220 6.397 8.379 -0.1010 0.3944 -3.8202 + 64GLN CB12048 5.051 6.334 8.501 -0.3448 0.7302 0.3277 + 64GLN HB112049 5.114 6.317 8.591 -0.7351 0.6403 0.5863 + 64GLN HB212050 4.979 6.249 8.505 0.4395 0.0788 0.9572 + 64GLN CG12051 4.959 6.452 8.543 -0.3689 -0.0086 -0.4989 + 64GLN HG112052 4.938 6.434 8.650 1.2973 2.1116 0.2530 + 64GLN HG212053 4.873 6.461 8.473 0.2783 -1.0208 -1.4694 + 64GLN CD12054 5.052 6.575 8.537 -0.2432 0.1263 0.1909 + 64GLN OE112055 5.155 6.570 8.601 -0.3783 0.2764 -0.3536 + 64GLN NE212056 5.017 6.678 8.453 -0.4110 -0.1258 0.1088 + 64GLN HE2112057 5.068 6.764 8.449 -1.5746 0.7171 2.1297 + 64GLN HE2212058 4.951 6.657 8.381 0.6664 -1.6541 -0.5129 + 64GLN C12059 5.197 6.201 8.367 1.0400 0.4092 0.2560 + 64GLN O12060 5.288 6.171 8.441 0.0385 0.4200 -0.0941 + 65ASP N12061 5.157 6.112 8.268 -0.1270 -0.6334 0.6460 + 65ASP HN12062 5.088 6.136 8.200 -0.7209 0.0284 1.4663 + 65ASP CA12063 5.227 5.985 8.246 -1.0463 -0.5927 -0.0647 + 65ASP HA12064 5.227 5.930 8.339 0.4609 -0.8498 -0.1882 + 65ASP CB12065 5.154 5.899 8.143 -0.5484 -0.0942 -0.0513 + 65ASP HB112066 5.218 5.809 8.132 1.2709 1.3260 -1.8553 + 65ASP HB212067 5.134 5.924 8.037 -2.7534 -5.3144 -1.2012 + 65ASP CG12068 5.025 5.852 8.214 0.2297 0.1498 0.6392 + 65ASP OD112069 5.026 5.773 8.306 -0.0543 0.2171 -0.3755 + 65ASP OD212070 4.918 5.911 8.173 -0.7005 -0.1789 -0.4719 + 65ASP C12071 5.367 6.013 8.203 -0.0756 0.7872 0.4196 + 65ASP O12072 5.398 6.088 8.113 0.3230 0.1151 -0.3030 + 66ALA N12073 5.457 5.949 8.286 -0.7383 -0.1222 0.0525 + 66ALA HN12074 5.421 5.904 8.367 1.3688 -0.4067 0.9022 + 66ALA CA12075 5.597 5.955 8.265 -0.0076 -0.5781 -0.0854 + 66ALA HA12076 5.621 6.060 8.254 -1.0464 -0.2542 0.5776 + 66ALA CB12077 5.676 5.916 8.390 0.7152 0.5644 -0.1434 + 66ALA HB112078 5.657 5.809 8.414 5.4973 -0.5136 -0.2162 + 66ALA HB212079 5.654 5.977 8.481 -0.0734 0.8564 -0.5198 + 66ALA HB312080 5.786 5.920 8.373 1.3200 -4.4750 1.0475 + 66ALA C12081 5.639 5.877 8.141 -0.0510 -0.8732 0.2363 + 66ALA O12082 5.631 5.755 8.139 -0.2177 -0.3973 -0.1621 + 67CYS N12083 5.678 5.952 8.037 0.0011 -0.5163 0.4230 + 67CYS HN12084 5.681 6.051 8.053 -2.0583 -0.3368 -0.0271 + 67CYS CA12085 5.675 5.908 7.896 -0.2083 0.5816 0.4193 + 67CYS HA12086 5.646 5.989 7.831 0.3539 0.9852 0.6612 + 67CYS CB12087 5.812 5.855 7.853 -0.1820 -0.0158 -0.4992 + 67CYS HB112088 5.822 5.755 7.901 -2.7275 0.2531 0.7456 + 67CYS HB212089 5.891 5.908 7.910 -0.5771 -1.1834 1.2425 + 67CYS SG12090 5.843 5.863 7.674 -0.9761 -0.4450 0.1990 + 67CYS HG112091 5.910 5.978 7.683 -2.4192 0.3601 0.9369 + 67CYS C12092 5.571 5.804 7.863 -0.1832 0.2585 -0.2701 + 67CYS O12093 5.595 5.689 7.833 -0.4350 -0.0849 0.1639 + 68GLY N12094 5.444 5.843 7.865 0.0074 -0.2449 0.4865 + 68GLY HN12095 5.432 5.936 7.897 -1.8185 -0.1601 -0.3167 + 68GLY CA12096 5.333 5.761 7.816 0.0483 0.2542 0.1800 + 68GLY HA112097 5.279 5.734 7.906 1.0193 -2.5683 -0.0084 + 68GLY HA212098 5.368 5.674 7.763 -2.6491 -0.2542 -0.8918 + 68GLY C12099 5.234 5.819 7.721 0.0141 0.3786 -0.5512 + 68GLY O12100 5.150 5.748 7.668 -0.5252 -0.4102 0.0188 + 69GLY N12101 5.244 5.958 7.702 1.2429 0.2386 0.0172 + 69GLY HN12102 5.322 6.007 7.740 0.5755 0.2207 1.4318 + 69GLY CA12103 5.170 6.046 7.611 -0.3065 -0.6981 -0.0370 + 69GLY HA112104 5.185 6.147 7.645 -0.5922 0.2907 -2.6600 + 69GLY HA212105 5.069 6.009 7.608 -0.4089 -0.5837 1.3719 + 69GLY C12106 5.234 6.060 7.479 0.4952 0.4126 0.7045 + 69GLY O12107 5.281 5.965 7.419 -0.2349 0.7280 0.2013 + 70VAL N12108 5.240 6.190 7.420 0.0809 -0.1920 0.1562 + 70VAL HN12109 5.182 6.264 7.452 -1.7086 -1.0280 -0.9657 + 70VAL CA12110 5.309 6.206 7.290 -1.2020 0.0236 0.0422 + 70VAL HA12111 5.319 6.108 7.246 0.3379 -0.2240 0.8690 + 70VAL CB12112 5.243 6.304 7.195 0.1741 -0.2746 -0.6434 + 70VAL HB12113 5.297 6.316 7.099 -0.0100 1.5842 -0.5539 + 70VAL CG112114 5.095 6.262 7.170 0.0018 0.1581 0.2201 + 70VAL HG1112115 5.051 6.326 7.090 -1.7047 1.4971 2.1321 + 70VAL HG1212116 5.043 6.270 7.268 1.3479 -1.5348 1.1202 + 70VAL HG1312117 5.083 6.156 7.139 -0.2345 0.7439 -1.8801 + 70VAL CG212118 5.245 6.440 7.274 -0.1365 -0.8741 0.1125 + 70VAL HG2112119 5.184 6.521 7.228 -1.9840 -0.4864 2.9670 + 70VAL HG2212120 5.349 6.478 7.281 -0.8521 1.2341 0.2096 + 70VAL HG2312121 5.208 6.432 7.378 2.1394 3.2051 1.4707 + 70VAL C12122 5.457 6.244 7.300 -0.2544 -1.4279 0.8028 + 70VAL O12123 5.542 6.228 7.212 0.4793 -0.7360 -0.1534 + 71GLY N12124 5.496 6.278 7.425 0.0033 0.1630 -0.2680 + 71GLY HN12125 5.426 6.272 7.495 0.0074 0.1284 -0.2669 + 71GLY CA12126 5.631 6.327 7.450 0.1741 -0.4313 -0.1785 + 71GLY HA112127 5.694 6.241 7.438 0.7247 -0.1473 0.6352 + 71GLY HA212128 5.627 6.364 7.551 -0.5844 1.4566 -0.8495 + 71GLY C12129 5.683 6.447 7.373 -0.0783 -0.3788 -0.2147 + 71GLY O12130 5.619 6.499 7.278 -0.2816 0.3199 -0.0784 + 72LEU N12131 5.813 6.482 7.392 -0.0631 0.0217 0.0326 + 72LEU HN12132 5.869 6.422 7.448 0.7056 1.6896 1.1330 + 72LEU CA12133 5.881 6.588 7.320 -0.2641 -0.7524 -0.3995 + 72LEU HA12134 5.810 6.669 7.309 0.8106 0.6622 2.3061 + 72LEU CB12135 6.008 6.626 7.401 -0.4975 0.7154 -0.0939 + 72LEU HB112136 6.088 6.550 7.390 -0.8589 0.4394 -0.9016 + 72LEU HB212137 5.982 6.623 7.509 -1.9783 -0.6238 -0.4330 + 72LEU CG12138 6.075 6.758 7.358 -0.4436 -0.0646 0.3513 + 72LEU HG12139 6.109 6.739 7.254 -0.5304 -1.2797 0.5355 + 72LEU CD112140 5.975 6.881 7.355 0.4793 0.6429 -0.0864 + 72LEU HD1112141 5.921 6.900 7.450 0.2239 0.4983 -0.1976 + 72LEU HD1212142 5.898 6.863 7.276 3.3306 -1.7397 -2.5451 + 72LEU HD1312143 6.017 6.974 7.310 1.0896 -0.5151 -2.0519 + 72LEU CD212144 6.190 6.787 7.449 0.9496 0.1818 -0.1868 + 72LEU HD2112145 6.157 6.810 7.553 -1.4205 -0.6062 -0.7019 + 72LEU HD2212146 6.251 6.875 7.421 0.4700 0.5296 -0.1636 + 72LEU HD2312147 6.261 6.702 7.450 0.6620 -0.0763 -1.0674 + 72LEU C12148 5.931 6.547 7.188 0.8824 0.3126 0.9232 + 72LEU O12149 5.934 6.616 7.083 -0.1391 0.0047 0.1857 + 73LEU N12150 5.961 6.414 7.170 -0.1776 -0.8957 -0.3920 + 73LEU HN12151 5.960 6.366 7.257 -1.9569 -0.6190 -0.2126 + 73LEU CA12152 5.973 6.344 7.046 -0.2829 0.8304 0.5736 + 73LEU HA12153 6.051 6.389 6.986 -0.9089 0.1486 -0.7854 + 73LEU CB12154 6.000 6.200 7.077 0.4056 -0.9345 -0.2424 + 73LEU HB112155 5.909 6.157 7.123 0.0150 -0.7552 -0.8336 + 73LEU HB212156 6.086 6.193 7.147 0.1941 -1.5272 -0.0337 + 73LEU CG12157 6.039 6.106 6.966 0.2564 0.8201 0.3334 + 73LEU HG12158 5.946 6.090 6.907 0.2662 0.6466 0.3644 + 73LEU CD112159 6.140 6.161 6.858 0.3387 -1.1804 -0.2747 + 73LEU HD1112160 6.146 6.091 6.771 1.1143 2.1030 -3.0742 + 73LEU HD1212161 6.241 6.175 6.903 0.0084 -2.2072 0.8324 + 73LEU HD1312162 6.113 6.261 6.818 -0.4761 -1.7353 -1.1539 + 73LEU CD212163 6.081 5.966 7.014 0.0519 0.2644 -0.4826 + 73LEU HD2112164 5.999 5.928 7.079 -2.3209 5.0139 -0.2878 + 73LEU HD2212165 6.181 5.981 7.059 -0.7184 0.0071 1.4047 + 73LEU HD2312166 6.091 5.904 6.922 0.4957 2.6934 -2.1547 + 73LEU C12167 5.849 6.363 6.954 -0.4029 -0.2925 0.2854 + 73LEU O12168 5.857 6.391 6.837 1.0433 -0.4739 -0.3847 + 74GLY N12169 5.731 6.361 7.019 -0.1074 0.5733 -0.3217 + 74GLY HN12170 5.719 6.348 7.118 -0.5728 -1.6414 -0.6028 + 74GLY CA12171 5.602 6.387 6.949 -0.1208 0.1358 0.2192 + 74GLY HA112172 5.515 6.356 7.004 0.2248 -0.8004 0.2582 + 74GLY HA212173 5.613 6.322 6.864 -0.3643 -0.5315 0.6868 + 74GLY C12174 5.585 6.536 6.907 0.4630 -0.3237 -1.0812 + 74GLY O12175 5.531 6.563 6.799 0.1309 0.5093 -0.1597 + 75ILE N12176 5.634 6.630 6.989 -0.3750 0.2090 0.1775 + 75ILE HN12177 5.668 6.602 7.079 3.9002 1.9760 -0.6376 + 75ILE CA12178 5.650 6.771 6.953 -0.0077 -0.3620 -0.6696 + 75ILE HA12179 5.553 6.803 6.919 0.0676 0.6803 0.0625 + 75ILE CB12180 5.684 6.865 7.069 -0.0297 0.9054 -0.2493 + 75ILE HB12181 5.782 6.833 7.111 -0.0135 1.9243 0.5428 + 75ILE CG212182 5.693 7.012 7.015 -0.3823 -0.0863 -0.7702 + 75ILE HG2112183 5.611 7.045 6.948 -0.2128 1.6795 -0.1643 + 75ILE HG2212184 5.785 7.017 6.953 -1.1635 2.3752 -1.8557 + 75ILE HG2312185 5.717 7.076 7.103 2.3409 -0.4663 -1.1613 + 75ILE CG112186 5.573 6.859 7.172 0.6401 -0.3916 0.4394 + 75ILE HG1112187 5.558 6.752 7.198 -1.2019 -0.2838 -0.0814 + 75ILE HG1212188 5.483 6.911 7.134 1.8497 1.1356 -0.4882 + 75ILE CD12189 5.608 6.924 7.306 -0.8459 0.0020 -0.0519 + 75ILE HD112190 5.659 7.022 7.296 -1.0623 0.0953 -0.2664 + 75ILE HD212191 5.679 6.865 7.369 -1.0228 0.1639 0.2986 + 75ILE HD312192 5.518 6.932 7.369 0.0972 -1.3240 1.5417 + 75ILE C12193 5.743 6.801 6.830 0.5669 0.1410 -0.0550 + 75ILE O12194 5.709 6.862 6.732 0.0082 -0.0622 0.3239 + 76ALA N12195 5.865 6.752 6.836 -0.2124 0.0782 0.1701 + 76ALA HN12196 5.905 6.707 6.915 1.1032 -2.0411 -1.5911 + 76ALA CA12197 5.956 6.757 6.720 0.2833 -0.3926 0.1071 + 76ALA HA12198 5.976 6.862 6.707 -2.8956 0.2540 -0.3151 + 76ALA CB12199 6.088 6.682 6.766 1.0023 0.3392 0.1540 + 76ALA HB112200 6.119 6.719 6.866 1.9323 -2.0172 0.8217 + 76ALA HB212201 6.162 6.716 6.691 -0.4731 0.5983 -1.2327 + 76ALA HB312202 6.074 6.573 6.781 -1.4650 0.9206 3.3144 + 76ALA C12203 5.898 6.689 6.592 0.3086 -0.3813 -0.3065 + 76ALA O12204 5.918 6.744 6.481 0.7426 -0.1021 0.5174 + 77TRP N12205 5.821 6.575 6.594 0.5504 0.7076 0.2918 + 77TRP HN12206 5.810 6.517 6.674 0.0320 -1.0087 -0.9695 + 77TRP CA12207 5.745 6.518 6.486 -0.3638 -0.0255 -0.1802 + 77TRP HA12208 5.807 6.502 6.399 -1.3285 -0.5770 -0.7910 + 77TRP CB12209 5.699 6.373 6.533 0.5332 -0.5937 -0.2611 + 77TRP HB112210 5.595 6.357 6.498 -0.4543 3.1521 0.5290 + 77TRP HB212211 5.701 6.386 6.643 0.9540 -0.4372 -0.2842 + 77TRP CG12212 5.790 6.273 6.487 -0.6712 0.6361 -0.0762 + 77TRP CD112213 5.858 6.194 6.577 -0.5732 0.0609 -0.3207 + 77TRP HD112214 5.840 6.192 6.683 0.1259 1.4616 -0.1587 + 77TRP NE112215 5.936 6.104 6.511 0.6817 0.5370 -0.3867 + 77TRP HE112216 6.013 6.063 6.554 1.8167 -0.1177 -2.8353 + 77TRP CE212217 5.921 6.121 6.376 -0.5777 0.8638 -0.4725 + 77TRP CD212218 5.831 6.227 6.352 0.4510 -0.8673 -0.3360 + 77TRP CE312219 5.799 6.273 6.225 0.3969 0.1082 -0.1059 + 77TRP HE312220 5.738 6.360 6.209 -1.2514 -0.5023 2.3717 + 77TRP CZ312221 5.853 6.198 6.120 -0.3079 0.0399 0.9724 + 77TRP HZ312222 5.821 6.209 6.017 -0.7449 2.2213 1.2792 + 77TRP CZ212223 5.980 6.055 6.270 0.3615 -0.2162 0.2492 + 77TRP HZ212224 6.057 5.979 6.279 0.2811 -0.5468 -1.5358 + 77TRP CH212225 5.941 6.090 6.138 -0.0068 -0.6795 -0.1238 + 77TRP HH212226 5.987 6.031 6.060 0.5836 1.4009 -1.4007 + 77TRP C12227 5.631 6.607 6.437 0.2436 1.1550 0.3085 + 77TRP O12228 5.601 6.616 6.320 0.4601 -0.1431 0.2551 + 78ALA N12229 5.561 6.671 6.529 0.5778 -0.3536 -0.2673 + 78ALA HN12230 5.579 6.654 6.626 0.9323 2.1748 0.1569 + 78ALA CA12231 5.452 6.767 6.502 0.5347 -0.4066 -0.2544 + 78ALA HA12232 5.366 6.717 6.459 0.8604 -0.1839 -1.1782 + 78ALA CB12233 5.398 6.821 6.634 -0.4361 0.4720 -0.1075 + 78ALA HB112234 5.313 6.888 6.610 -0.7821 -0.1855 -0.7528 + 78ALA HB212235 5.478 6.884 6.679 -0.7803 1.4061 -0.7558 + 78ALA HB312236 5.367 6.737 6.699 -0.9063 -0.7699 -1.8736 + 78ALA C12237 5.501 6.880 6.418 -0.0324 0.2007 1.0680 + 78ALA O12238 5.431 6.925 6.328 -0.0485 0.6740 -0.6519 + 79PHE N12239 5.620 6.940 6.454 0.2766 -0.2634 -0.3018 + 79PHE HN12240 5.660 6.899 6.536 -0.2226 1.3408 0.7981 + 79PHE CA12241 5.685 7.048 6.383 -0.5536 -0.4662 0.0233 + 79PHE HA12242 5.603 7.114 6.357 -0.2725 0.1150 0.5848 + 79PHE CB12243 5.795 7.121 6.454 0.3912 -0.0977 0.4373 + 79PHE HB112244 5.860 7.180 6.385 -1.0569 2.5759 1.2180 + 79PHE HB212245 5.859 7.043 6.501 0.6369 -0.8058 -1.0117 + 79PHE CG12246 5.739 7.222 6.553 -0.0961 0.7744 0.0187 + 79PHE CD112247 5.717 7.352 6.501 0.5387 -0.0546 0.2334 + 79PHE HD112248 5.731 7.377 6.397 2.0912 -0.6284 0.2686 + 79PHE CE112249 5.693 7.456 6.591 -0.3005 -0.1626 0.1649 + 79PHE HE112250 5.693 7.561 6.564 -1.0279 -0.1509 0.1742 + 79PHE CZ12251 5.680 7.430 6.728 -0.1721 0.2464 0.2432 + 79PHE HZ12252 5.669 7.521 6.785 -2.4582 0.0993 0.1554 + 79PHE CD212253 5.720 7.195 6.692 0.1123 1.0042 0.4891 + 79PHE HD212254 5.737 7.099 6.739 0.6920 0.0588 -1.5140 + 79PHE CE212255 5.699 7.301 6.779 0.1148 -0.1033 0.3403 + 79PHE HE212256 5.693 7.278 6.884 -1.2996 -0.8123 0.1298 + 79PHE C12257 5.719 7.005 6.246 -0.5931 0.4721 -0.6347 + 79PHE O12258 5.691 7.072 6.145 1.0899 -0.3033 0.5144 + 80GLY N12259 5.776 6.886 6.237 -0.1834 0.0436 -0.0977 + 80GLY HN12260 5.795 6.835 6.320 -1.7361 0.1947 0.3832 + 80GLY CA12261 5.828 6.832 6.108 0.2352 -0.1456 -0.1387 + 80GLY HA112262 5.896 6.751 6.127 0.5013 -0.2634 -1.4857 + 80GLY HA212263 5.874 6.916 6.057 -1.8953 1.3733 0.3121 + 80GLY C12264 5.721 6.770 6.016 0.6848 -0.2365 0.1667 + 80GLY O12265 5.726 6.786 5.894 -0.0866 -0.4292 0.5639 + 81GLY N12266 5.613 6.709 6.078 0.3914 0.4610 0.5102 + 81GLY HN12267 5.614 6.706 6.178 -2.3806 0.9845 0.6291 + 81GLY CA12268 5.516 6.632 5.995 0.3530 0.0483 -0.2988 + 81GLY HA112269 5.476 6.556 6.061 -0.9030 -0.0927 -1.1894 + 81GLY HA212270 5.556 6.579 5.910 0.4509 -0.5766 0.1267 + 81GLY C12271 5.413 6.726 5.942 -0.3447 0.2845 1.1175 + 81GLY O12272 5.366 6.704 5.831 0.2952 -0.2940 0.6459 + 82MET N12273 5.383 6.833 6.015 -0.2502 -0.0140 0.8092 + 82MET HN12274 5.414 6.847 6.108 0.3880 -1.8024 0.9118 + 82MET CA12275 5.299 6.938 5.948 -0.1745 -0.6228 -0.6020 + 82MET HA12276 5.219 6.889 5.895 -0.8564 0.0758 -0.2327 + 82MET CB12277 5.230 7.047 6.031 0.5277 0.9412 -0.5951 + 82MET HB112278 5.185 7.125 5.965 -0.2378 0.0900 -1.1203 + 82MET HB212279 5.312 7.081 6.097 0.2569 -0.4248 0.4845 + 82MET CG12280 5.128 6.981 6.124 -0.5601 -0.5259 -0.8625 + 82MET HG112281 5.125 7.068 6.193 0.4107 -1.2786 0.1536 + 82MET HG212282 5.179 6.910 6.192 -0.6767 0.1295 -0.0782 + 82MET SD12283 4.977 6.929 6.055 0.2434 0.1408 -0.0225 + 82MET CE12284 4.921 7.074 5.968 -0.6287 -0.0639 0.2735 + 82MET HE112285 4.810 7.072 5.968 -0.6240 -1.3420 0.5105 + 82MET HE212286 4.940 7.062 5.859 -3.6885 -0.6004 -0.2971 + 82MET HE312287 4.968 7.162 6.017 -1.5218 0.2998 0.5087 + 82MET C12288 5.362 7.002 5.833 0.0035 -0.0865 0.7222 + 82MET O12289 5.291 7.035 5.739 0.1046 0.1612 0.3443 + 83ILE N12290 5.492 7.029 5.832 -0.1792 -0.5190 -0.8475 + 83ILE HN12291 5.551 7.009 5.910 1.1220 1.5784 -1.2310 + 83ILE CA12292 5.562 7.083 5.718 -0.1634 -0.2255 0.1293 + 83ILE HA12293 5.521 7.179 5.692 -0.3636 -0.8575 -2.0472 + 83ILE CB12294 5.706 7.112 5.757 -0.9901 -0.3757 -0.0593 + 83ILE HB12295 5.736 7.017 5.807 -0.3871 0.7961 1.8873 + 83ILE CG212296 5.798 7.139 5.636 -0.0715 0.8862 -0.6328 + 83ILE HG2112297 5.905 7.145 5.663 -0.1524 -1.6564 0.5104 + 83ILE HG2212298 5.762 7.215 5.563 -0.8279 0.9005 -0.2504 + 83ILE HG2312299 5.810 7.045 5.578 1.4236 0.1565 0.7768 + 83ILE CG112300 5.721 7.231 5.856 -0.7182 0.2873 1.0911 + 83ILE HG1112301 5.816 7.232 5.914 1.2613 1.4860 -1.9183 + 83ILE HG1212302 5.639 7.225 5.931 -1.1142 -1.0092 0.5791 + 83ILE CD12303 5.711 7.374 5.799 0.3531 0.1811 -0.2559 + 83ILE HD112304 5.605 7.387 5.769 0.1665 -1.9545 -0.6629 + 83ILE HD212305 5.773 7.392 5.708 0.9690 -2.5257 -0.4510 + 83ILE HD312306 5.736 7.442 5.883 -0.2974 -0.3897 0.4135 + 83ILE C12307 5.552 6.984 5.602 0.1965 -0.8407 0.3960 + 83ILE O12308 5.530 7.024 5.484 0.1682 0.1308 -0.0258 + 84PHE N12309 5.574 6.852 5.623 -0.6272 -0.3634 0.3162 + 84PHE HN12310 5.617 6.815 5.705 1.2917 0.5203 -0.2413 + 84PHE CA12311 5.565 6.750 5.516 0.8273 -0.4915 -0.1724 + 84PHE HA12312 5.640 6.774 5.442 0.6819 -2.6343 -1.0817 + 84PHE CB12313 5.601 6.607 5.578 0.2960 0.3729 0.2162 + 84PHE HB112314 5.553 6.589 5.677 1.4733 0.6094 0.8526 + 84PHE HB212315 5.711 6.610 5.590 0.2851 -0.8304 0.8089 + 84PHE CG12316 5.575 6.493 5.484 0.5931 0.2962 -0.1598 + 84PHE CD112317 5.626 6.484 5.353 -0.3185 -0.0527 -0.0219 + 84PHE HD112318 5.695 6.556 5.311 -0.0726 1.0852 2.1701 + 84PHE CE112319 5.590 6.374 5.272 0.4900 -0.0491 -0.3204 + 84PHE HE112320 5.629 6.363 5.172 -3.1159 -2.0010 -1.6909 + 84PHE CZ12321 5.528 6.264 5.331 -0.2189 -0.4546 -0.0627 + 84PHE HZ12322 5.514 6.175 5.271 1.8440 -1.4020 0.7501 + 84PHE CD212323 5.499 6.387 5.534 0.0762 -0.0555 0.2165 + 84PHE HD212324 5.453 6.408 5.630 -3.1505 -0.8931 -1.0402 + 84PHE CE212325 5.471 6.272 5.460 0.9560 0.3602 -0.0142 + 84PHE HE212326 5.414 6.187 5.493 -1.6022 1.8705 -0.3138 + 84PHE C12327 5.430 6.742 5.448 0.8392 -0.0212 -0.0215 + 84PHE O12328 5.411 6.736 5.328 -0.0362 -0.5145 -0.2676 + 85ILE N12329 5.319 6.743 5.528 0.3488 -0.0061 -0.4020 + 85ILE HN12330 5.325 6.770 5.624 -0.6176 1.1859 -0.6570 + 85ILE CA12331 5.184 6.733 5.461 -0.7829 0.0310 -0.9274 + 85ILE HA12332 5.193 6.664 5.378 0.9187 -1.6623 0.5820 + 85ILE CB12333 5.063 6.686 5.542 0.5381 0.2413 0.4126 + 85ILE HB12334 4.970 6.681 5.482 0.8928 0.9258 -0.2141 + 85ILE CG212335 5.084 6.546 5.583 0.1257 0.8994 0.0241 + 85ILE HG2112336 5.000 6.499 5.639 0.3695 0.7825 0.2967 + 85ILE HG2212337 5.173 6.530 5.648 1.2154 -0.7910 -1.7240 + 85ILE HG2312338 5.096 6.489 5.488 0.0943 1.4176 -0.2971 + 85ILE CG112339 5.037 6.765 5.669 -0.2838 -0.1170 -0.6053 + 85ILE HG1112340 5.023 6.869 5.633 -0.3939 0.1180 0.1059 + 85ILE HG1212341 5.123 6.749 5.738 -0.8303 1.6154 0.5224 + 85ILE CD12342 4.904 6.723 5.731 -0.3193 -0.8442 0.1728 + 85ILE HD112343 4.917 6.627 5.784 0.5831 -1.1004 -0.4688 + 85ILE HD212344 4.832 6.710 5.647 -0.2183 -1.4970 0.1844 + 85ILE HD312345 4.858 6.800 5.797 -2.2293 -1.5201 -0.3107 + 85ILE C12346 5.157 6.865 5.383 -0.1319 0.2283 -0.0937 + 85ILE O12347 5.101 6.868 5.274 -0.2058 0.1057 0.0536 + 86LEU N12348 5.194 6.980 5.452 -0.2365 -0.3142 0.7437 + 86LEU HN12349 5.250 6.973 5.534 -0.2669 -1.6630 0.6771 + 86LEU CA12350 5.149 7.103 5.385 0.2555 1.1869 0.6811 + 86LEU HA12351 5.054 7.094 5.335 0.4900 3.1710 -0.2448 + 86LEU CB12352 5.148 7.222 5.480 -0.7210 0.0252 -0.2088 + 86LEU HB112353 5.135 7.318 5.425 -0.5430 -0.6037 -1.3743 + 86LEU HB212354 5.249 7.219 5.527 0.5596 -2.2197 -2.8001 + 86LEU CG12355 5.040 7.213 5.585 0.7090 0.7787 -0.7403 + 86LEU HG12356 5.032 7.108 5.618 -2.2363 0.9886 -0.5102 + 86LEU CD112357 5.063 7.310 5.707 0.0393 0.0529 0.1050 + 86LEU HD1112358 4.998 7.294 5.796 1.4219 0.5776 1.2648 + 86LEU HD1212359 5.049 7.414 5.672 -0.2037 -0.6719 -2.0992 + 86LEU HD1312360 5.164 7.300 5.754 0.5477 0.2200 -0.9255 + 86LEU CD212361 4.900 7.239 5.517 -0.2823 0.0837 -0.1043 + 86LEU HD2112362 4.888 7.169 5.432 -0.3790 0.6545 -0.5651 + 86LEU HD2212363 4.909 7.340 5.471 0.9630 0.4372 0.8501 + 86LEU HD2312364 4.819 7.232 5.593 0.1044 0.4461 0.3554 + 86LEU C12365 5.231 7.142 5.256 -0.2651 0.4515 -0.7274 + 86LEU O12366 5.177 7.200 5.162 -0.8736 -0.4941 0.0656 + 87VAL N12367 5.356 7.099 5.243 -0.1494 0.2678 -0.7347 + 87VAL HN12368 5.411 7.063 5.317 -2.0926 -1.9025 -0.2379 + 87VAL CA12369 5.437 7.118 5.126 -0.4899 0.4299 0.1871 + 87VAL HA12370 5.413 7.214 5.081 -0.8440 0.0184 -0.5185 + 87VAL CB12371 5.583 7.118 5.162 0.5217 0.1002 0.0432 + 87VAL HB12372 5.607 7.022 5.213 -1.1685 -0.6608 -0.4922 + 87VAL CG112373 5.675 7.122 5.033 -0.2966 0.0811 0.5609 + 87VAL HG1112374 5.694 7.222 4.990 -0.2278 -0.8442 -1.7294 + 87VAL HG1212375 5.632 7.065 4.947 1.1262 2.4547 -1.8607 + 87VAL HG1312376 5.777 7.080 5.051 -0.1456 0.3063 0.2434 + 87VAL CG212377 5.620 7.243 5.250 0.1144 0.5192 0.0064 + 87VAL HG2112378 5.552 7.262 5.335 -0.0372 1.5000 -0.3216 + 87VAL HG2212379 5.612 7.334 5.187 2.0731 -0.4074 -1.7326 + 87VAL HG2312380 5.726 7.242 5.286 -0.0902 0.4588 0.6117 + 87VAL C12381 5.396 7.016 5.020 0.5319 0.0778 -0.4233 + 87VAL O12382 5.396 7.036 4.902 0.7313 -0.2540 -0.2516 + 88TYR N12383 5.340 6.902 5.062 0.1621 -0.2374 0.2650 + 88TYR HN12384 5.338 6.886 5.161 0.7517 0.7350 0.4432 + 88TYR CA12385 5.268 6.809 4.972 -0.0589 -0.0755 -1.0046 + 88TYR HA12386 5.338 6.786 4.892 1.9723 0.7781 0.4468 + 88TYR CB12387 5.242 6.674 5.040 -0.5527 0.2139 0.7049 + 88TYR HB112388 5.166 6.687 5.120 -0.0227 -1.0197 1.4290 + 88TYR HB212389 5.336 6.629 5.079 0.9885 2.2844 -0.3935 + 88TYR CG12390 5.175 6.582 4.939 0.9971 0.6275 -0.1290 + 88TYR CD112391 5.253 6.517 4.845 -0.1005 0.1484 0.0230 + 88TYR HD112392 5.358 6.543 4.844 -0.0830 0.1350 0.9139 + 88TYR CE112393 5.187 6.432 4.750 -0.3564 0.1112 0.1058 + 88TYR HE112394 5.249 6.375 4.682 0.5749 -2.0987 2.6162 + 88TYR CZ12395 5.051 6.416 4.749 1.0586 -0.3894 -0.0358 + 88TYR OH12396 4.987 6.324 4.663 -0.7010 -0.5586 0.7122 + 88TYR HH12397 5.057 6.279 4.615 -0.1738 1.1894 -0.2499 + 88TYR CD212398 5.035 6.560 4.950 0.1756 -0.1363 -0.4097 + 88TYR HD212399 4.976 6.617 5.020 -3.5461 -1.6730 -2.0796 + 88TYR CE212400 4.977 6.483 4.849 0.8474 -0.2357 -0.0166 + 88TYR HE212401 4.871 6.461 4.852 0.6393 0.1706 -2.4355 + 88TYR C12402 5.147 6.878 4.907 0.4405 0.2881 -0.1697 + 88TYR O12403 5.140 6.870 4.786 0.1287 0.7715 0.0228 + 89CYS N12404 5.062 6.942 4.989 -0.2642 -0.3972 0.1220 + 89CYS HN12405 5.073 6.937 5.088 -1.6704 2.3478 0.4999 + 89CYS CA12406 4.958 7.029 4.938 0.2961 -0.2313 -0.4715 + 89CYS HA12407 4.898 6.965 4.875 1.1904 -2.0263 0.4135 + 89CYS CB12408 4.875 7.067 5.070 -0.2473 0.0668 0.3802 + 89CYS HB112409 4.799 7.142 5.041 -1.1053 -0.3723 1.4286 + 89CYS HB212410 4.931 7.126 5.146 -0.1031 3.9715 -2.4798 + 89CYS SG12411 4.776 6.940 5.155 -0.1043 0.1313 -0.2177 + 89CYS HG112412 4.879 6.861 5.181 -0.5610 0.0565 1.5007 + 89CYS C12413 4.997 7.149 4.852 -0.4290 -0.6050 -0.4666 + 89CYS O12414 4.926 7.185 4.752 -0.1886 0.0172 0.5772 + 90THR N12415 5.104 7.232 4.883 -0.6062 0.3789 0.9731 + 90THR HN12416 5.163 7.204 4.958 0.2483 -1.1591 -0.2095 + 90THR CA12417 5.105 7.366 4.830 -0.1290 -0.1990 -0.1665 + 90THR HA12418 5.019 7.388 4.769 0.0288 -0.9959 -0.6954 + 90THR CB12419 5.101 7.475 4.937 -0.3198 -0.4030 -0.8778 + 90THR HB12420 5.131 7.578 4.906 -2.7800 1.0140 1.0566 + 90THR OG112421 5.190 7.442 5.041 0.3038 -0.0392 -0.0549 + 90THR HG112422 5.177 7.353 5.074 1.7867 -0.1777 0.2014 + 90THR CG212423 4.955 7.488 4.986 -0.0082 0.1460 -0.4865 + 90THR HG2112424 4.915 7.393 5.027 -0.1783 1.3357 2.3584 + 90THR HG2212425 4.900 7.517 4.894 0.4206 -1.9381 -1.4515 + 90THR HG2312426 4.942 7.562 5.068 2.4970 0.9542 -0.7420 + 90THR C12427 5.220 7.394 4.733 0.0321 0.5489 -0.1766 + 90THR O12428 5.234 7.509 4.688 -0.2314 -0.2883 -0.5903 + 91ALA N12429 5.295 7.286 4.696 0.0174 -0.3637 0.0886 + 91ALA HN12430 5.278 7.196 4.736 2.6567 -0.5061 1.0931 + 91ALA CA12431 5.420 7.295 4.626 -0.7504 -0.7803 0.1535 + 91ALA HA12432 5.473 7.384 4.656 -1.6097 -0.0650 -0.4165 + 91ALA CB12433 5.509 7.171 4.640 0.0914 0.3991 -0.1286 + 91ALA HB112434 5.533 7.146 4.746 -0.5989 1.0924 0.2081 + 91ALA HB212435 5.614 7.190 4.611 0.7874 1.3501 2.7274 + 91ALA HB312436 5.476 7.079 4.587 2.7152 -1.4289 1.1903 + 91ALA C12437 5.402 7.314 4.480 -0.2766 -0.3071 0.4594 + 91ALA O12438 5.494 7.371 4.414 0.1725 -0.4210 -0.0362 + 92GLY N12439 5.283 7.278 4.424 -0.7518 0.2822 -1.0733 + 92GLY HN12440 5.223 7.210 4.466 -0.9090 0.2053 -1.4161 + 92GLY CA12441 5.239 7.325 4.288 -0.4430 0.3927 -0.5750 + 92GLY HA112442 5.172 7.253 4.243 -0.3485 0.9546 -1.6681 + 92GLY HA212443 5.318 7.343 4.216 -0.0137 -0.8289 -0.4303 + 92GLY C12444 5.161 7.453 4.292 0.2296 -0.6650 -0.4958 + 92GLY O12445 5.154 7.515 4.188 0.1597 -0.7083 -0.1208 + 93ILE N12446 5.101 7.494 4.405 0.3903 0.5426 0.0035 + 93ILE HN12447 5.103 7.434 4.484 -2.7285 -0.4266 -0.5033 + 93ILE CA12448 5.010 7.607 4.397 -0.2551 0.1379 0.6475 + 93ILE HA12449 4.968 7.634 4.301 -0.4292 0.8740 0.9202 + 93ILE CB12450 4.894 7.585 4.486 -0.2360 -0.0311 -0.1219 + 93ILE HB12451 4.920 7.579 4.594 -0.1474 0.2477 -0.1278 + 93ILE CG212452 4.798 7.705 4.464 0.5811 -0.0193 -0.3514 + 93ILE HG2112453 4.773 7.710 4.355 -0.7833 -0.4541 -0.0785 + 93ILE HG2212454 4.841 7.804 4.489 -0.1748 0.3394 -0.4235 + 93ILE HG2312455 4.706 7.704 4.527 -0.4455 -0.7219 -1.7930 + 93ILE CG112456 4.825 7.448 4.474 -0.7671 0.4395 0.1962 + 93ILE HG1112457 4.729 7.456 4.530 -2.0935 -0.3083 -1.8502 + 93ILE HG1212458 4.889 7.374 4.526 0.6618 0.5817 -1.2939 + 93ILE CD12459 4.790 7.399 4.325 0.2841 0.5728 0.5906 + 93ILE HD112460 4.885 7.373 4.274 0.2412 -1.0768 1.3064 + 93ILE HD212461 4.722 7.467 4.269 0.1892 -1.8482 -2.4954 + 93ILE HD312462 4.746 7.297 4.326 0.4046 0.3903 -2.4124 + 93ILE C12463 5.086 7.737 4.435 -0.6368 0.0992 -0.0993 + 93ILE O12464 5.114 7.817 4.347 0.1844 -0.7336 0.5165 + 94SER N12465 5.124 7.767 4.560 0.8085 -0.9298 -0.6432 + 94SER HN12466 5.110 7.705 4.637 1.7101 0.2687 0.5162 + 94SER CA12467 5.197 7.881 4.605 -0.0236 -0.2113 0.4284 + 94SER HA12468 5.183 7.964 4.537 0.2251 0.2766 0.9694 + 94SER CB12469 5.175 7.933 4.749 -0.8415 -0.3506 0.2572 + 94SER HB112470 5.072 7.973 4.753 -1.3538 -1.2344 -2.3202 + 94SER HB212471 5.254 8.010 4.767 0.5318 -1.3703 -1.1437 + 94SER OG12472 5.196 7.826 4.840 -0.1743 0.2860 0.9810 + 94SER HG112473 5.246 7.861 4.914 0.3936 -0.0373 0.7609 + 94SER C12474 5.348 7.864 4.593 0.2902 0.2665 0.0967 + 94SER O12475 5.424 7.956 4.582 0.8574 0.2287 -0.0417 + 95GLY N12476 5.384 7.735 4.604 -0.2163 0.4505 0.3880 + 95GLY HN12477 5.316 7.663 4.588 -0.8203 1.1171 -0.1175 + 95GLY CA12478 5.525 7.699 4.612 -0.7850 0.2669 0.1429 + 95GLY HA112479 5.587 7.782 4.583 -0.6784 -0.1000 -0.7146 + 95GLY HA212480 5.531 7.619 4.539 0.4655 0.0098 0.5064 + 95GLY C12481 5.564 7.654 4.752 -0.0232 -0.2317 -0.4077 + 95GLY O12482 5.676 7.601 4.771 -0.2454 0.0405 -0.3656 + 96GLY N12483 5.473 7.667 4.852 -0.2984 0.0313 -0.2437 + 96GLY HN12484 5.390 7.719 4.833 0.9738 2.2784 0.0301 + 96GLY CA12485 5.483 7.624 4.989 0.2898 -0.6540 0.0399 + 96GLY HA112486 5.492 7.517 4.996 2.4874 -0.5215 -0.1042 + 96GLY HA212487 5.397 7.659 5.044 0.6971 0.4273 0.0145 + 96GLY C12488 5.597 7.674 5.065 -0.2367 0.5841 0.3230 + 96GLY O12489 5.677 7.590 5.110 0.0371 0.4659 -0.3696 + 97HSD N12490 5.614 7.802 5.074 -0.0115 -0.0528 0.1962 + 97HSD HN12491 5.539 7.865 5.054 -0.3314 -0.0688 1.2733 + 97HSD CA12492 5.716 7.862 5.148 -0.4126 -0.5775 -0.7550 + 97HSD HA12493 5.808 7.809 5.128 -1.8538 -3.5579 -0.1339 + 97HSD CB12494 5.741 8.007 5.102 -0.3435 -0.3626 0.2107 + 97HSD HB112495 5.813 8.062 5.165 0.9349 -0.5002 -1.0710 + 97HSD HB212496 5.641 8.055 5.093 -1.1352 -1.9505 0.2462 + 97HSD ND112497 5.802 7.919 4.867 -1.0329 0.3729 0.1119 + 97HSD HD112498 5.759 7.829 4.870 1.6587 -0.9968 1.7200 + 97HSD CG12499 5.800 8.020 4.961 -0.3147 -0.8744 0.5038 + 97HSD CE112500 5.878 7.966 4.763 -0.4756 0.1713 0.6503 + 97HSD HE112501 5.912 7.903 4.681 1.9552 -0.2378 1.8788 + 97HSD NE212502 5.912 8.091 4.778 0.4501 -0.2680 -0.3255 + 97HSD CD212503 5.867 8.126 4.906 -0.7263 -0.2424 0.6106 + 97HSD HD212504 5.906 8.214 4.955 1.5155 -0.7061 -0.2363 + 97HSD C12505 5.703 7.861 5.299 -0.0669 -0.4205 -0.2710 + 97HSD O12506 5.796 7.823 5.369 -0.0209 -0.5822 0.4019 + 98ILE N12507 5.591 7.913 5.358 0.1276 -0.5042 -0.5236 + 98ILE HN12508 5.523 7.953 5.297 -0.1750 1.0725 0.7532 + 98ILE CA12509 5.544 7.886 5.498 -0.3484 0.1196 0.5418 + 98ILE HA12510 5.445 7.927 5.501 1.0117 3.7446 1.6332 + 98ILE CB12511 5.542 7.736 5.523 0.1628 1.0552 0.0269 + 98ILE HB12512 5.647 7.703 5.536 -0.2697 -0.9231 -1.2387 + 98ILE CG212513 5.464 7.702 5.654 -0.3399 0.3522 0.7228 + 98ILE HG2112514 5.516 7.735 5.746 1.0977 -1.2893 0.5526 + 98ILE HG2212515 5.465 7.591 5.660 1.8869 0.3028 0.5376 + 98ILE HG2312516 5.363 7.748 5.658 -0.0455 0.9764 1.1004 + 98ILE CG112517 5.482 7.652 5.399 -0.1904 -0.4423 0.4115 + 98ILE HG1112518 5.452 7.548 5.426 1.6945 -2.7533 -5.0338 + 98ILE HG1212519 5.554 7.633 5.317 -1.2164 -3.3415 0.0780 + 98ILE CD12520 5.353 7.721 5.352 0.2778 1.1146 0.2402 + 98ILE HD112521 5.375 7.813 5.293 1.2073 2.5429 2.6904 + 98ILE HD212522 5.284 7.745 5.435 -0.1317 -0.3532 0.3568 + 98ILE HD312523 5.289 7.650 5.295 0.4079 0.3396 1.0443 + 98ILE C12524 5.624 7.957 5.605 0.0969 -1.0683 -0.3387 + 98ILE O12525 5.617 7.941 5.731 0.1071 -0.4137 0.1726 + 99ASN N12526 5.719 8.042 5.556 0.2117 0.1988 0.0580 + 99ASN HN12527 5.724 8.060 5.458 0.3388 1.0193 0.2066 + 99ASN CA12528 5.830 8.082 5.635 -0.8354 -0.4248 -0.2128 + 99ASN HA12529 5.801 8.114 5.734 2.0681 3.2281 -0.3364 + 99ASN CB12530 5.923 7.955 5.656 -0.0738 -0.2140 -0.8878 + 99ASN HB112531 5.959 7.923 5.556 -0.9808 -0.0434 -1.2761 + 99ASN HB212532 5.868 7.868 5.696 -1.1805 -0.5174 -2.9425 + 99ASN CG12533 6.047 7.979 5.749 0.0550 -0.1312 0.4733 + 99ASN OD112534 6.091 8.088 5.783 -0.1248 0.2554 0.5901 + 99ASN ND212535 6.106 7.863 5.793 0.5989 0.0378 -0.0762 + 99ASN HD2112536 6.166 7.870 5.873 0.8460 -0.7056 -0.1866 + 99ASN HD2212537 6.072 7.775 5.760 -1.3029 0.3725 0.8792 + 99ASN C12538 5.908 8.200 5.568 -0.1806 -0.2198 0.1719 + 99ASN O12539 5.941 8.186 5.453 -0.5989 0.1239 0.1768 + 100PRO N12540 5.932 8.313 5.633 0.4301 -0.6699 0.5498 + 100PRO CD12541 5.832 8.360 5.730 -0.2979 0.4985 -0.5125 + 100PRO HD112542 5.863 8.326 5.831 -0.1150 2.0614 -0.0049 + 100PRO HD212543 5.731 8.316 5.718 -0.2587 -0.0285 0.9242 + 100PRO CA12544 6.002 8.428 5.570 -0.4296 0.6868 -0.3201 + 100PRO HA12545 5.952 8.436 5.475 1.8877 -1.6908 -1.8756 + 100PRO CB12546 5.965 8.543 5.669 -0.0830 0.6367 0.2527 + 100PRO HB112547 5.963 8.649 5.635 -2.2369 0.9023 1.0244 + 100PRO HB212548 6.033 8.533 5.756 1.6536 -0.3492 -1.1503 + 100PRO CG12549 5.828 8.513 5.732 -0.3494 -0.8236 -0.1843 + 100PRO HG112550 5.831 8.549 5.837 2.2676 -3.9481 0.9979 + 100PRO HG212551 5.742 8.549 5.672 0.0023 0.8293 0.2724 + 100PRO C12552 6.143 8.394 5.537 0.1585 -0.2496 -0.5931 + 100PRO O12553 6.214 8.455 5.455 0.3159 -0.2409 0.3209 + 101ALA N12554 6.200 8.299 5.610 -0.7634 0.2305 -0.1139 + 101ALA HN12555 6.154 8.256 5.688 -1.4244 3.1347 1.2719 + 101ALA CA12556 6.342 8.265 5.601 0.4810 0.0735 0.7489 + 101ALA HA12557 6.390 8.361 5.584 0.2190 -0.0779 -1.1682 + 101ALA CB12558 6.390 8.184 5.720 0.2875 -0.3734 -0.2484 + 101ALA HB112559 6.501 8.182 5.730 0.2064 0.8063 1.3752 + 101ALA HB212560 6.350 8.081 5.716 -0.8316 -0.0000 0.5985 + 101ALA HB312561 6.359 8.249 5.806 3.1248 1.4310 -0.4320 + 101ALA C12562 6.371 8.187 5.469 0.4121 0.4878 -0.1049 + 101ALA O12563 6.466 8.219 5.399 0.2011 0.5522 0.2162 + 102VAL N12564 6.271 8.102 5.428 -0.9045 0.2303 0.2516 + 102VAL HN12565 6.203 8.077 5.497 1.3373 0.1984 2.6371 + 102VAL CA12566 6.268 8.033 5.301 0.9366 0.5701 -0.1558 + 102VAL HA12567 6.363 7.986 5.278 -0.3753 -0.9378 -3.0557 + 102VAL CB12568 6.153 7.926 5.310 -0.7294 -0.3560 -0.2550 + 102VAL HB12569 6.063 7.979 5.347 0.3133 -0.0276 1.9420 + 102VAL CG112570 6.113 7.882 5.169 0.2786 0.1788 0.2067 + 102VAL HG1112571 6.204 7.859 5.109 0.9126 -0.8872 1.5179 + 102VAL HG1212572 6.046 7.957 5.121 0.0895 -0.0797 0.0576 + 102VAL HG1312573 6.043 7.795 5.174 0.1248 0.3542 1.5475 + 102VAL CG212574 6.194 7.806 5.392 -0.8569 0.5974 -0.6986 + 102VAL HG2112575 6.232 7.821 5.495 1.5624 0.6399 -1.5140 + 102VAL HG2212576 6.284 7.755 5.351 -0.2522 0.6567 0.5066 + 102VAL HG2312577 6.109 7.736 5.401 -0.0474 -0.1477 1.7060 + 102VAL C12578 6.250 8.129 5.180 -0.3894 0.4356 0.0512 + 102VAL O12579 6.327 8.123 5.079 -0.0118 0.5433 -0.3800 + 103THR N12580 6.155 8.225 5.203 0.1398 -0.2999 0.0377 + 103THR HN12581 6.107 8.229 5.291 -1.7855 1.0645 -0.9941 + 103THR CA12582 6.113 8.324 5.111 1.0328 0.6063 0.1848 + 103THR HA12583 6.083 8.266 5.025 -3.6485 2.6531 0.1831 + 103THR CB12584 5.992 8.405 5.166 -0.2677 -0.1612 -0.5849 + 103THR HB12585 6.015 8.459 5.260 -3.2229 -0.3852 0.3617 + 103THR OG112586 5.891 8.316 5.208 -0.7502 0.3719 0.7726 + 103THR HG112587 5.917 8.290 5.296 -1.7429 0.5575 1.1413 + 103THR CG212588 5.930 8.505 5.071 0.1413 0.8332 -0.6496 + 103THR HG2112589 5.842 8.551 5.122 -2.4770 -2.8485 -1.4455 + 103THR HG2212590 5.900 8.446 4.982 0.9119 2.2142 -1.8679 + 103THR HG2312591 5.999 8.584 5.035 -1.4058 2.9820 0.8463 + 103THR C12592 6.222 8.421 5.080 -0.2817 -0.1228 -0.6214 + 103THR O12593 6.246 8.446 4.966 0.4390 -0.6489 -0.5586 + 104PHE N12594 6.292 8.468 5.188 -0.1905 0.6028 0.6060 + 104PHE HN12595 6.265 8.450 5.282 -2.4538 -0.0126 -0.0926 + 104PHE CA12596 6.412 8.546 5.162 0.2076 0.0371 0.2376 + 104PHE HA12597 6.385 8.624 5.092 -0.2979 -0.1959 0.1623 + 104PHE CB12598 6.448 8.606 5.301 -0.3661 0.4827 0.1194 + 104PHE HB112599 6.470 8.532 5.381 1.8179 1.8515 0.8559 + 104PHE HB212600 6.364 8.671 5.334 1.4683 2.6016 0.8390 + 104PHE CG12601 6.565 8.699 5.287 0.5802 -0.5043 0.3020 + 104PHE CD112602 6.566 8.799 5.190 -0.5335 0.6500 -0.4329 + 104PHE HD112603 6.492 8.814 5.114 -0.8507 0.5059 -0.1545 + 104PHE CE112604 6.683 8.874 5.181 -0.1003 -0.6493 0.1156 + 104PHE HE112605 6.695 8.947 5.103 0.8398 0.5863 1.3609 + 104PHE CZ12606 6.792 8.865 5.266 -0.1207 0.5573 -0.1669 + 104PHE HZ12607 6.889 8.912 5.259 -0.2823 1.0326 0.6034 + 104PHE CD212608 6.669 8.686 5.376 0.1358 0.1528 -0.2398 + 104PHE HD212609 6.669 8.598 5.439 1.0831 -0.0970 -0.5599 + 104PHE CE212610 6.782 8.769 5.365 0.6357 0.2991 -1.2392 + 104PHE HE212611 6.864 8.743 5.430 -2.3320 -1.1525 2.2557 + 104PHE C12612 6.527 8.475 5.083 0.1868 0.3600 0.2823 + 104PHE O12613 6.588 8.537 4.991 -0.1852 0.3332 0.0721 + 105GLY N12614 6.563 8.347 5.118 -0.5562 0.4501 -0.5449 + 105GLY HN12615 6.531 8.302 5.201 -0.0764 -1.4395 -1.3183 + 105GLY CA12616 6.654 8.260 5.040 -0.1160 -0.8739 0.4982 + 105GLY HA112617 6.648 8.160 5.079 1.5882 -1.7680 -1.3416 + 105GLY HA212618 6.752 8.304 5.051 -1.0703 1.0854 1.6999 + 105GLY C12619 6.619 8.246 4.890 -0.0188 -0.1553 0.4305 + 105GLY O12620 6.697 8.279 4.805 0.1029 -0.2079 0.0112 + 106LEU N12621 6.497 8.195 4.865 0.1601 -0.7677 -0.0448 + 106LEU HN12622 6.442 8.161 4.942 1.1101 -1.5367 0.3223 + 106LEU CA12623 6.453 8.173 4.729 0.0430 0.6860 0.1020 + 106LEU HA12624 6.532 8.131 4.669 -1.3652 -1.4201 -0.3584 + 106LEU CB12625 6.324 8.091 4.740 -0.2702 0.0528 0.0273 + 106LEU HB112626 6.273 8.096 4.642 -1.9464 0.3297 0.8834 + 106LEU HB212627 6.257 8.147 4.809 -1.4805 1.4648 -2.1656 + 106LEU CG12628 6.336 7.941 4.788 0.4801 0.1738 -0.5156 + 106LEU HG12629 6.403 7.927 4.875 0.4139 -2.0904 -0.7724 + 106LEU CD112630 6.194 7.903 4.840 0.0224 0.1430 0.3241 + 106LEU HD1112631 6.186 7.799 4.877 -0.9105 0.5121 1.2221 + 106LEU HD1212632 6.127 7.925 4.754 -0.1619 -2.8356 -0.4101 + 106LEU HD1312633 6.153 7.974 4.915 -0.9803 -1.8349 1.7256 + 106LEU CD212634 6.374 7.863 4.667 -0.7415 -0.9939 -0.0547 + 106LEU HD2112635 6.393 7.758 4.698 0.2735 -1.1460 -1.1307 + 106LEU HD2212636 6.471 7.895 4.623 0.1453 0.4584 2.6528 + 106LEU HD2312637 6.294 7.865 4.591 -1.0508 2.5124 0.1755 + 106LEU C12638 6.425 8.304 4.651 -0.1618 0.2212 0.3409 + 106LEU O12639 6.436 8.306 4.527 -0.3725 0.0088 0.3327 + 107LEU N12640 6.397 8.420 4.717 0.1017 0.3962 -0.1945 + 107LEU HN12641 6.393 8.417 4.817 0.3410 -2.8626 -0.1757 + 107LEU CA12642 6.403 8.548 4.648 -0.6170 -0.3130 -0.2887 + 107LEU HA12643 6.345 8.547 4.557 -0.2359 -0.3025 -0.5387 + 107LEU CB12644 6.343 8.653 4.738 0.2973 -0.6148 0.7065 + 107LEU HB112645 6.390 8.643 4.839 0.2147 -1.6246 0.6588 + 107LEU HB212646 6.233 8.637 4.735 0.0374 1.0082 0.6575 + 107LEU CG12647 6.365 8.797 4.698 0.0441 -0.4274 0.3465 + 107LEU HG12648 6.472 8.821 4.678 -0.3606 2.0587 0.7438 + 107LEU CD112649 6.275 8.847 4.580 -0.6272 0.3763 -0.1890 + 107LEU HD1112650 6.285 8.957 4.574 -0.0772 0.3745 0.5359 + 107LEU HD1212651 6.173 8.809 4.605 0.0547 -0.2865 1.7908 + 107LEU HD1312652 6.300 8.793 4.487 -0.7526 -2.0504 1.1036 + 107LEU CD212653 6.328 8.887 4.825 0.7525 0.0827 0.5275 + 107LEU HD2112654 6.224 8.870 4.860 0.4429 -1.4805 -1.0229 + 107LEU HD2212655 6.339 8.994 4.800 0.5542 0.2592 1.1732 + 107LEU HD2312656 6.393 8.853 4.909 1.0046 -1.0413 -0.1012 + 107LEU C12657 6.540 8.577 4.587 -0.4480 -0.1552 -0.3300 + 107LEU O12658 6.548 8.624 4.474 -0.2815 0.1235 0.5513 + 108LEU N12659 6.656 8.553 4.658 -0.2792 -0.4005 -0.0635 + 108LEU HN12660 6.649 8.529 4.755 -1.9310 4.7339 1.3915 + 108LEU CA12661 6.791 8.574 4.609 -0.3690 0.3337 -0.0429 + 108LEU HA12662 6.803 8.679 4.588 -1.7839 1.0071 2.1894 + 108LEU CB12663 6.900 8.542 4.714 -0.0421 -0.3929 -0.0748 + 108LEU HB112664 7.002 8.529 4.674 -0.4785 0.3059 -1.4406 + 108LEU HB212665 6.868 8.443 4.755 0.1717 -0.9936 -1.3212 + 108LEU CG12666 6.907 8.636 4.833 -0.6145 -0.1671 0.8198 + 108LEU HG12667 6.807 8.683 4.847 -0.5353 -0.2440 1.7141 + 108LEU CD112668 6.930 8.563 4.970 -0.7319 -0.0171 0.3671 + 108LEU HD1112669 6.938 8.638 5.051 -1.2328 -0.2672 0.6528 + 108LEU HD1212670 7.015 8.492 4.963 -0.0101 0.8466 0.1098 + 108LEU HD1312671 6.844 8.497 4.992 -0.9713 0.3815 0.6378 + 108LEU CD212672 7.004 8.756 4.815 -0.1647 -0.4157 0.1938 + 108LEU HD2112673 6.999 8.830 4.898 -0.8896 -0.4861 0.2234 + 108LEU HD2212674 6.968 8.814 4.727 0.7715 0.5573 0.4328 + 108LEU HD2312675 7.110 8.725 4.802 0.3569 0.9065 1.0989 + 108LEU C12676 6.824 8.489 4.485 -0.1535 -0.3454 -0.0604 + 108LEU O12677 6.906 8.527 4.400 0.1795 0.6812 -0.0254 + 109ALA N12678 6.768 8.374 4.482 0.6756 -0.3802 0.4782 + 109ALA HN12679 6.718 8.345 4.563 1.9214 1.4089 1.9690 + 109ALA CA12680 6.787 8.283 4.379 -0.2179 0.1098 -0.6391 + 109ALA HA12681 6.886 8.284 4.336 -0.1482 0.2128 -0.4778 + 109ALA CB12682 6.767 8.143 4.441 0.2313 -0.3162 -0.1102 + 109ALA HB112683 6.798 8.063 4.371 -1.5983 -1.3415 0.1849 + 109ALA HB212684 6.660 8.122 4.461 0.4102 0.2789 1.5801 + 109ALA HB312685 6.833 8.131 4.529 -0.1715 1.3316 0.4563 + 109ALA C12686 6.686 8.313 4.267 1.1117 0.7454 -0.0260 + 109ALA O12687 6.672 8.249 4.164 0.4811 -0.5750 -0.1628 + 110ARG N12688 6.611 8.425 4.283 1.0340 -0.3620 0.0937 + 110ARG HN12689 6.612 8.461 4.376 -0.9998 -2.0092 0.8469 + 110ARG CA12690 6.548 8.494 4.170 -0.0205 -0.7394 0.1371 + 110ARG HA12691 6.523 8.590 4.213 0.9782 -1.1578 1.7340 + 110ARG CB12692 6.641 8.536 4.054 0.1059 0.5287 -0.1135 + 110ARG HB112693 6.585 8.593 3.977 -2.2675 2.5121 2.7948 + 110ARG HB212694 6.674 8.440 4.010 -1.1334 -0.9649 2.0090 + 110ARG CG12695 6.766 8.613 4.105 0.3662 -0.4908 -0.3790 + 110ARG HG112696 6.851 8.617 4.033 -0.0346 0.3035 -0.8229 + 110ARG HG212697 6.817 8.554 4.184 1.2223 -1.3512 -1.5394 + 110ARG CD12698 6.734 8.754 4.162 0.3923 0.0719 0.4033 + 110ARG HD112699 6.688 8.751 4.264 0.8249 -1.7204 0.5733 + 110ARG HD212700 6.668 8.814 4.096 1.4619 1.0945 0.2327 + 110ARG NE12701 6.874 8.815 4.173 -0.2971 -0.5765 0.0607 + 110ARG HE12702 6.953 8.767 4.136 -0.1085 0.3169 -0.7271 + 110ARG CZ12703 6.903 8.930 4.237 0.6627 -0.1962 0.3966 + 110ARG NH112704 7.029 8.959 4.231 0.0178 -0.4114 0.1553 + 110ARG HH1112705 7.082 8.902 4.169 -1.3008 0.7751 -2.2023 + 110ARG HH1212706 7.061 9.052 4.252 -0.9590 0.0398 -0.2719 + 110ARG NH212707 6.823 8.994 4.317 -0.5332 0.4711 -0.0318 + 110ARG HH2112708 6.724 8.984 4.311 -0.4571 0.2522 -1.2066 + 110ARG HH2212709 6.848 9.091 4.325 0.8253 0.5136 -3.1727 + 110ARG C12710 6.418 8.434 4.124 0.4738 0.5402 -0.3177 + 110ARG O12711 6.369 8.452 4.010 -0.4784 0.0020 0.5543 + 111LYS N12712 6.361 8.347 4.211 -0.2097 0.2410 0.5048 + 111LYS HN12713 6.402 8.332 4.301 3.0843 0.8303 -0.7588 + 111LYS CA12714 6.237 8.267 4.184 -0.5316 -0.6043 -0.2469 + 111LYS HA12715 6.232 8.241 4.079 1.6460 -3.3388 0.1933 + 111LYS CB12716 6.241 8.132 4.264 0.3609 0.2721 -0.0145 + 111LYS HB112717 6.150 8.072 4.238 1.4148 -0.8014 -1.3949 + 111LYS HB212718 6.224 8.161 4.370 -1.6820 -0.8760 0.0363 + 111LYS CG12719 6.374 8.057 4.248 0.7026 -0.1506 -0.1283 + 111LYS HG112720 6.368 7.960 4.302 0.9880 0.6524 1.4043 + 111LYS HG212721 6.451 8.120 4.296 -0.9163 1.2990 0.6671 + 111LYS CD12722 6.418 8.021 4.111 0.2049 -0.1189 0.0047 + 111LYS HD112723 6.443 8.114 4.055 -0.9984 0.4331 0.3452 + 111LYS HD212724 6.334 7.968 4.061 0.2698 -0.9904 0.7886 + 111LYS CE12725 6.527 7.909 4.103 0.7104 -0.2136 0.1657 + 111LYS HE112726 6.479 7.809 4.105 -1.4787 0.7791 0.2719 + 111LYS HE212727 6.602 7.911 4.185 -2.0793 -0.8637 2.9571 + 111LYS NZ12728 6.594 7.930 3.973 -0.0081 -0.0630 -0.3888 + 111LYS HZ112729 6.608 8.031 3.954 -1.3105 0.4582 1.1976 + 111LYS HZ212730 6.537 7.896 3.892 -1.0574 -0.6542 0.5674 + 111LYS HZ312731 6.691 7.894 3.972 1.4976 3.2168 3.1326 + 111LYS C12732 6.108 8.333 4.217 0.1215 -0.2882 0.0800 + 111LYS O12733 5.999 8.285 4.189 -0.0510 -0.6951 0.2868 + 112VAL N12734 6.122 8.453 4.285 0.0423 -0.2729 0.7028 + 112VAL HN12735 6.209 8.497 4.263 -0.3298 0.5715 0.8828 + 112VAL CA12736 6.029 8.530 4.349 0.5384 -0.0690 -0.1425 + 112VAL HA12737 5.937 8.505 4.297 0.3588 0.4011 -0.0567 + 112VAL CB12738 6.011 8.510 4.504 0.3853 -0.2296 -0.2555 + 112VAL HB12739 6.073 8.579 4.564 0.0648 -0.8384 0.7970 + 112VAL CG112740 5.866 8.552 4.528 -0.0925 0.4324 -0.0585 + 112VAL HG1112741 5.801 8.488 4.466 0.3501 -0.3344 0.2533 + 112VAL HG1212742 5.850 8.662 4.521 1.8389 0.6773 -1.4246 + 112VAL HG1312743 5.838 8.530 4.633 -1.6930 2.3153 -0.0334 + 112VAL CG212744 6.050 8.365 4.546 -0.2060 0.2274 0.2455 + 112VAL HG2112745 6.152 8.338 4.512 0.2358 1.7305 0.2824 + 112VAL HG2212746 5.983 8.304 4.482 -1.1456 2.7955 -1.3950 + 112VAL HG2312747 6.034 8.352 4.655 2.5067 -0.4627 0.6425 + 112VAL C12748 6.057 8.678 4.311 -0.0646 -0.0444 0.0738 + 112VAL O12749 6.174 8.719 4.320 -0.2731 -0.2103 0.2320 + 113SER N12750 5.961 8.764 4.271 0.2891 0.2527 0.5220 + 113SER HN12751 5.870 8.732 4.245 0.0270 1.3862 -0.0202 + 113SER CA12752 5.970 8.909 4.275 0.3113 -0.4854 0.6501 + 113SER HA12753 6.069 8.929 4.237 0.6877 0.4985 2.0725 + 113SER CB12754 5.853 8.981 4.189 -0.2179 0.1593 -0.6708 + 113SER HB112755 5.852 8.924 4.093 1.1929 -1.5026 0.2360 + 113SER HB212756 5.887 9.082 4.159 1.5338 -0.3514 -0.5473 + 113SER OG12757 5.723 8.968 4.251 0.0931 -0.8739 0.2507 + 113SER HG112758 5.665 8.945 4.178 0.4599 1.0795 -0.7366 + 113SER C12759 5.963 8.964 4.418 -0.0633 0.2979 0.0715 + 113SER O12760 5.913 8.892 4.507 0.0580 0.1959 0.2182 + 114LEU N12761 6.002 9.093 4.436 0.3390 -0.4611 -0.3723 + 114LEU HN12762 6.038 9.150 4.362 -3.1481 -0.2622 -2.1443 + 114LEU CA12763 5.994 9.156 4.571 -0.2437 -0.0140 -0.0629 + 114LEU HA12764 6.051 9.102 4.645 2.1627 0.7029 -1.2540 + 114LEU CB12765 6.070 9.296 4.553 0.3613 0.3515 -0.5289 + 114LEU HB112766 6.014 9.361 4.482 -0.2745 0.4514 0.0477 + 114LEU HB212767 6.164 9.275 4.498 0.0649 1.2475 -1.3987 + 114LEU CG12768 6.089 9.383 4.685 0.0950 -0.2674 1.0256 + 114LEU HG12769 5.992 9.425 4.718 1.1917 3.1836 0.3469 + 114LEU CD112770 6.150 9.306 4.795 -0.4659 -0.0364 -0.3670 + 114LEU HD1112771 6.083 9.221 4.818 -0.5679 0.0862 -0.2070 + 114LEU HD1212772 6.159 9.373 4.883 -1.0130 -0.4463 0.0093 + 114LEU HD1312773 6.251 9.267 4.768 -1.1131 -1.9604 -0.1532 + 114LEU CD212774 6.170 9.510 4.653 -0.0077 -0.3535 -0.9472 + 114LEU HD2112775 6.149 9.581 4.735 2.0966 -1.2249 0.4540 + 114LEU HD2212776 6.137 9.552 4.556 -0.1916 -1.5323 -1.4222 + 114LEU HD2312777 6.278 9.483 4.653 -0.2483 -1.5596 1.1973 + 114LEU C12778 5.854 9.175 4.619 0.5337 0.1904 -0.3247 + 114LEU O12779 5.815 9.128 4.729 0.5800 -0.2259 0.1257 + 115ILE N12780 5.753 9.221 4.532 -0.4890 -0.4677 -0.7415 + 115ILE HN12781 5.790 9.266 4.451 1.2668 2.8878 1.6940 + 115ILE CA12782 5.611 9.236 4.566 0.4654 -0.0543 0.0841 + 115ILE HA12783 5.609 9.300 4.654 1.7749 -0.3327 0.3294 + 115ILE CB12784 5.537 9.315 4.462 -0.4132 0.2020 0.1696 + 115ILE HB12785 5.590 9.289 4.368 1.2462 1.1843 0.7956 + 115ILE CG212786 5.390 9.277 4.442 0.4346 0.2094 -0.9327 + 115ILE HG2112787 5.344 9.290 4.542 1.4619 4.2134 -0.7972 + 115ILE HG2212788 5.387 9.177 4.394 -1.8633 -1.0774 1.6456 + 115ILE HG2312789 5.335 9.345 4.373 -1.9725 -0.7377 -0.0631 + 115ILE CG112790 5.555 9.468 4.472 0.3051 0.9192 0.9627 + 115ILE HG1112791 5.538 9.525 4.379 0.9665 -0.9593 -0.3655 + 115ILE HG1212792 5.663 9.475 4.497 0.5011 1.2300 0.0421 + 115ILE CD12793 5.476 9.526 4.602 0.3656 -0.3716 -0.0503 + 115ILE HD112794 5.508 9.633 4.598 -0.6350 -0.0999 -1.6789 + 115ILE HD212795 5.518 9.475 4.691 -1.1811 -0.5433 0.6092 + 115ILE HD312796 5.368 9.504 4.599 0.7873 -2.5637 -0.6194 + 115ILE C12797 5.540 9.107 4.608 -1.1001 0.1796 -0.3652 + 115ILE O12798 5.464 9.092 4.710 -0.4966 0.3727 -0.0995 + 116ARG N12799 5.573 8.996 4.529 -0.1523 -0.2366 0.3791 + 116ARG HN12800 5.635 9.008 4.453 -0.4880 -0.0584 0.1324 + 116ARG CA12801 5.522 8.867 4.568 0.3082 0.2013 0.0570 + 116ARG HA12802 5.417 8.878 4.592 0.2194 -1.4220 0.4852 + 116ARG CB12803 5.539 8.756 4.462 -0.1829 -0.0355 -0.9247 + 116ARG HB112804 5.645 8.744 4.430 -0.1697 -2.3326 -0.2306 + 116ARG HB212805 5.471 8.792 4.383 -0.8645 -0.9588 -0.7798 + 116ARG CG12806 5.484 8.618 4.507 -0.1868 -0.5181 -0.1831 + 116ARG HG112807 5.380 8.630 4.544 0.3185 0.5799 0.9558 + 116ARG HG212808 5.542 8.573 4.591 0.2052 -0.8853 -0.6380 + 116ARG CD12809 5.506 8.512 4.394 -0.1844 0.9220 0.1266 + 116ARG HD112810 5.493 8.409 4.432 0.7325 0.6494 -0.2702 + 116ARG HD212811 5.607 8.517 4.348 0.3780 -0.3020 1.1636 + 116ARG NE12812 5.403 8.534 4.290 -0.0097 -0.9497 -0.3481 + 116ARG HE12813 5.422 8.606 4.223 -2.4156 0.7851 0.7416 + 116ARG CZ12814 5.322 8.450 4.233 -0.1491 -0.2422 -0.0582 + 116ARG NH112815 5.283 8.337 4.285 -0.5463 0.5201 0.7120 + 116ARG HH1112816 5.322 8.315 4.374 0.3950 0.2268 0.2446 + 116ARG HH1212817 5.218 8.282 4.233 -0.8072 1.2488 0.2610 + 116ARG NH212818 5.290 8.474 4.104 -0.6608 0.5975 -0.0653 + 116ARG HH2112819 5.273 8.397 4.043 0.9147 0.9319 -1.0056 + 116ARG HH2212820 5.316 8.564 4.067 -0.1606 -0.1899 -1.7136 + 116ARG C12821 5.580 8.815 4.696 -0.0206 0.0535 0.2103 + 116ARG O12822 5.510 8.760 4.780 0.1610 0.3538 -0.6113 + 117ALA N12823 5.715 8.832 4.707 0.1841 0.3168 -0.1376 + 117ALA HN12824 5.772 8.867 4.633 0.8430 -0.5003 -0.0413 + 117ALA CA12825 5.788 8.788 4.826 -0.1746 0.0788 -0.2782 + 117ALA HA12826 5.762 8.683 4.838 -0.5799 -0.0566 -2.0187 + 117ALA CB12827 5.934 8.792 4.811 0.1959 -0.2944 0.1535 + 117ALA HB112828 5.956 8.751 4.710 0.5994 -1.4117 0.6752 + 117ALA HB212829 5.996 8.745 4.891 -2.1293 -0.3894 2.0202 + 117ALA HB312830 5.972 8.896 4.799 0.6951 -0.7032 -2.5141 + 117ALA C12831 5.753 8.851 4.961 0.1114 0.0817 0.0458 + 117ALA O12832 5.746 8.794 5.067 0.3418 -0.5630 0.0113 + 118VAL N12833 5.733 8.986 4.950 0.1549 -0.4014 0.2966 + 118VAL HN12834 5.762 9.033 4.866 -0.7977 -1.4111 -0.6362 + 118VAL CA12835 5.695 9.070 5.074 -0.0136 -0.7539 -0.3749 + 118VAL HA12836 5.749 9.039 5.162 -0.9206 1.2193 0.9496 + 118VAL CB12837 5.703 9.219 5.052 0.6675 -0.6517 -0.9436 + 118VAL HB12838 5.644 9.248 4.963 -0.4621 -0.8441 -0.2719 + 118VAL CG112839 5.641 9.299 5.177 -0.6536 -1.0140 -0.6575 + 118VAL HG1112840 5.530 9.295 5.179 -0.7218 -0.0011 -1.3883 + 118VAL HG1212841 5.653 9.409 5.177 3.4188 -1.3013 1.0391 + 118VAL HG1312842 5.672 9.253 5.274 0.6073 -0.5513 -0.8290 + 118VAL CG212843 5.857 9.248 5.040 0.9169 -0.4208 0.2980 + 118VAL HG2112844 5.873 9.357 5.060 0.1006 -0.7398 3.1772 + 118VAL HG2212845 5.902 9.214 4.945 0.6689 -0.7188 0.2868 + 118VAL HG2312846 5.906 9.193 5.123 1.3627 -3.2517 -1.6997 + 118VAL C12847 5.560 9.030 5.113 -0.4099 -0.6910 0.4009 + 118VAL O12848 5.533 8.992 5.229 -0.1667 0.3994 0.8724 + 119GLY N12849 5.470 9.023 5.015 -0.0371 0.5335 -0.4582 + 119GLY HN12850 5.489 9.060 4.924 -0.7335 3.0875 0.3426 + 119GLY CA12851 5.335 8.983 5.044 -0.5876 0.6939 0.6949 + 119GLY HA112852 5.279 8.996 4.953 1.3758 -0.0639 -0.6763 + 119GLY HA212853 5.295 9.045 5.123 -1.9522 0.7779 -0.0322 + 119GLY C12854 5.302 8.847 5.091 0.0062 -0.2663 0.3682 + 119GLY O12855 5.224 8.830 5.182 -0.5983 0.2985 -0.1984 + 120TYR N12856 5.383 8.747 5.042 -0.0577 0.1152 0.0112 + 120TYR HN12857 5.437 8.764 4.960 -0.1979 1.5804 0.2044 + 120TYR CA12858 5.398 8.614 5.104 -0.3446 0.5100 0.0229 + 120TYR HA12859 5.302 8.566 5.107 -0.5482 0.9564 1.3322 + 120TYR CB12860 5.507 8.522 5.029 1.1529 0.8204 0.2875 + 120TYR HB112861 5.555 8.451 5.099 -3.3652 -2.1478 0.8471 + 120TYR HB212862 5.581 8.596 4.993 0.5205 0.5276 -1.7940 + 120TYR CG12863 5.450 8.443 4.907 -0.0460 -0.2854 0.2684 + 120TYR CD112864 5.341 8.478 4.828 0.6471 -0.6884 0.1055 + 120TYR HD112865 5.285 8.567 4.850 1.6976 -0.1205 0.4924 + 120TYR CE112866 5.299 8.402 4.714 0.2536 -0.1845 0.1229 + 120TYR HE112867 5.228 8.438 4.641 -0.4250 -1.0914 0.3177 + 120TYR CZ12868 5.358 8.278 4.682 -0.0114 -0.0152 -0.1580 + 120TYR OH12869 5.347 8.209 4.559 0.2674 -0.1805 0.5150 + 120TYR HH12870 5.400 8.130 4.570 1.9441 0.8947 0.5146 + 120TYR CD212871 5.509 8.323 4.870 -1.2463 -0.5629 0.5680 + 120TYR HD212872 5.590 8.276 4.924 -0.9430 -1.8345 -0.9387 + 120TYR CE212873 5.466 8.245 4.759 0.1100 0.3998 0.5555 + 120TYR HE212874 5.518 8.155 4.731 -1.2362 -0.0893 -0.4910 + 120TYR C12875 5.441 8.623 5.249 1.0400 -0.5395 -0.0476 + 120TYR O12876 5.372 8.567 5.332 0.1160 -0.0432 0.3966 + 121MET N12877 5.542 8.697 5.289 0.0060 0.2027 0.1149 + 121MET HN12878 5.590 8.736 5.211 -0.4144 -0.2938 -0.3952 + 121MET CA12879 5.583 8.715 5.428 0.8873 0.3732 -0.4039 + 121MET HA12880 5.617 8.619 5.464 1.2369 1.2225 1.6611 + 121MET CB12881 5.710 8.813 5.441 0.3801 0.4970 -0.0507 + 121MET HB112882 5.731 8.827 5.549 -2.1331 2.2721 0.2956 + 121MET HB212883 5.696 8.916 5.401 0.3016 0.9448 1.1073 + 121MET CG12884 5.839 8.759 5.383 -0.4562 0.6913 0.5655 + 121MET HG112885 5.801 8.722 5.285 -2.2705 2.4391 0.5480 + 121MET HG212886 5.862 8.665 5.438 -0.7207 -0.5523 -1.3519 + 121MET SD12887 5.978 8.875 5.373 -0.0862 -0.2190 -0.3609 + 121MET CE12888 6.061 8.807 5.235 -0.0804 0.1808 -0.7337 + 121MET HE112889 5.995 8.811 5.146 -0.4709 2.7514 -0.3935 + 121MET HE212890 6.085 8.702 5.261 -0.8521 0.2783 0.4368 + 121MET HE312891 6.159 8.856 5.213 -1.0398 1.5153 -2.2136 + 121MET C12892 5.478 8.771 5.521 0.0366 -0.1179 -0.0424 + 121MET O12893 5.460 8.736 5.641 -0.7919 -0.2166 0.2896 + 122VAL N12894 5.406 8.867 5.464 0.3935 0.5051 -0.0427 + 122VAL HN12895 5.438 8.896 5.374 -0.0939 0.2506 -0.3061 + 122VAL CA12896 5.294 8.932 5.535 -0.4237 0.4689 -0.5254 + 122VAL HA12897 5.326 8.970 5.631 -1.5354 -0.6949 0.3470 + 122VAL CB12898 5.257 9.055 5.456 -0.1440 -0.0934 0.1201 + 122VAL HB12899 5.222 9.034 5.352 1.1680 1.9785 -0.8097 + 122VAL CG112900 5.144 9.129 5.525 -0.0376 0.5493 -0.1338 + 122VAL HG1112901 5.158 9.235 5.497 1.8831 1.1346 2.6172 + 122VAL HG1212902 5.158 9.118 5.635 -0.3218 0.2457 -0.1242 + 122VAL HG1312903 5.040 9.093 5.507 0.0636 -0.1078 0.5212 + 122VAL CG212904 5.375 9.165 5.461 0.1747 1.0412 -0.2019 + 122VAL HG2112905 5.430 9.176 5.557 1.3672 -0.3484 -0.6929 + 122VAL HG2212906 5.347 9.263 5.416 -1.2081 -0.4013 -2.6808 + 122VAL HG2312907 5.460 9.114 5.413 1.4237 1.7538 1.1684 + 122VAL C12908 5.177 8.840 5.567 -0.5317 0.4510 -0.9042 + 122VAL O12909 5.122 8.833 5.678 -0.6435 0.0803 -0.0418 + 123ALA N12910 5.140 8.768 5.463 0.1305 0.1247 -0.1576 + 123ALA HN12911 5.164 8.802 5.373 0.0610 2.1002 0.5114 + 123ALA CA12912 5.034 8.660 5.460 0.4545 -0.3831 -0.0767 + 123ALA HA12913 4.938 8.703 5.484 0.4717 -1.1515 1.4517 + 123ALA CB12914 5.016 8.598 5.315 -0.0121 -0.2794 -1.0955 + 123ALA HB112915 4.925 8.537 5.301 -0.5426 0.8521 -2.8513 + 123ALA HB212916 5.100 8.536 5.278 2.1557 1.1600 1.0540 + 123ALA HB312917 5.015 8.688 5.250 1.5321 -0.9495 -2.1176 + 123ALA C12918 5.064 8.541 5.552 -1.2494 0.8614 -0.0294 + 123ALA O12919 4.985 8.492 5.631 0.5804 0.6392 0.1022 + 124GLN N12920 5.198 8.498 5.561 0.0954 -0.9166 0.3128 + 124GLN HN12921 5.261 8.520 5.487 -2.2821 -0.9925 -1.8770 + 124GLN CA12922 5.239 8.390 5.657 0.4456 -1.0091 -0.0100 + 124GLN HA12923 5.164 8.314 5.643 -2.0778 1.5722 -1.7659 + 124GLN CB12924 5.379 8.355 5.611 -0.4279 1.0129 -0.2243 + 124GLN HB112925 5.422 8.288 5.689 -0.0779 -1.8688 -2.6981 + 124GLN HB212926 5.438 8.449 5.612 -2.9471 2.6799 0.2653 + 124GLN CG12927 5.396 8.293 5.471 -0.5367 -0.2015 0.3596 + 124GLN HG112928 5.343 8.338 5.385 3.0976 -1.5930 -2.9046 + 124GLN HG212929 5.355 8.190 5.460 1.0434 -0.7939 -0.3492 + 124GLN CD12930 5.536 8.303 5.426 0.0853 0.8206 -0.2811 + 124GLN OE112931 5.623 8.363 5.494 -0.4058 0.7007 -0.0064 + 124GLN NE212932 5.568 8.238 5.309 0.2863 -0.4900 0.0621 + 124GLN HE2112933 5.501 8.182 5.260 0.8593 0.9376 -2.5225 + 124GLN HE2212934 5.657 8.259 5.267 1.4140 0.6461 2.8053 + 124GLN C12935 5.223 8.443 5.801 -0.1147 -0.5227 -0.2390 + 124GLN O12936 5.173 8.377 5.888 0.2293 -0.4313 0.1968 + 125CYS N12937 5.272 8.568 5.839 0.7361 -0.3150 0.6280 + 125CYS HN12938 5.317 8.627 5.773 -1.5796 1.2541 0.3655 + 125CYS CA12939 5.267 8.633 5.971 -0.1554 0.1730 0.4682 + 125CYS HA12940 5.321 8.583 6.050 -0.3071 -1.7680 -0.6060 + 125CYS CB12941 5.325 8.776 5.964 -0.3037 0.3617 -0.0784 + 125CYS HB112942 5.324 8.836 6.058 -0.9959 2.5040 -1.3959 + 125CYS HB212943 5.270 8.845 5.897 -2.5946 -0.4465 0.8630 + 125CYS SG12944 5.502 8.780 5.943 0.2434 -0.2119 -0.3268 + 125CYS HG112945 5.518 8.827 5.820 0.8930 0.5317 0.0312 + 125CYS C12946 5.126 8.643 6.008 0.2265 -0.7235 0.6535 + 125CYS O12947 5.085 8.612 6.126 -0.6156 -0.1280 0.1623 + 126LEU N12948 5.031 8.687 5.915 -0.1763 0.2510 -0.1026 + 126LEU HN12949 5.060 8.719 5.825 1.4066 1.5669 0.8074 + 126LEU CA12950 4.883 8.694 5.935 0.2504 -0.5987 -0.8643 + 126LEU HA12951 4.860 8.761 6.017 -2.2213 -0.4134 -1.6205 + 126LEU CB12952 4.814 8.742 5.804 0.2676 0.1512 -0.9963 + 126LEU HB112953 4.705 8.733 5.825 0.2155 1.2734 -0.6743 + 126LEU HB212954 4.836 8.680 5.715 0.9647 1.3450 -1.6906 + 126LEU CG12955 4.827 8.902 5.767 -0.4114 -0.1247 -1.4741 + 126LEU HG12956 4.933 8.932 5.781 -0.7898 0.8322 -0.6128 + 126LEU CD112957 4.786 8.944 5.628 -0.9253 -0.8716 -0.0148 + 126LEU HD1112958 4.809 9.048 5.597 0.2145 -1.0954 0.0172 + 126LEU HD1212959 4.679 8.920 5.610 -1.4394 -0.0163 1.7126 + 126LEU HD1312960 4.842 8.879 5.557 -0.6629 -0.7743 0.1021 + 126LEU CD212961 4.762 8.984 5.876 -0.3143 -0.5317 -0.7661 + 126LEU HD2112962 4.655 8.959 5.885 -0.3823 -0.0507 -0.1399 + 126LEU HD2212963 4.779 9.092 5.852 0.0294 -0.7491 -1.5439 + 126LEU HD2312964 4.804 8.966 5.978 -2.2522 -0.4632 0.0854 + 126LEU C12965 4.831 8.558 5.979 0.2387 0.0818 0.3065 + 126LEU O12966 4.743 8.546 6.071 -0.0751 0.1689 0.8659 + 127GLY N12967 4.882 8.458 5.910 0.0714 0.2652 -0.1511 + 127GLY HN12968 4.948 8.465 5.835 0.3901 -1.2137 -0.0330 + 127GLY CA12969 4.831 8.321 5.929 -0.2827 -0.5065 0.3655 + 127GLY HA112970 4.860 8.260 5.844 0.6720 -0.2128 0.4760 + 127GLY HA212971 4.723 8.319 5.937 -0.3604 -1.6285 -0.6313 + 127GLY C12972 4.877 8.264 6.064 0.0203 -0.7267 0.0999 + 127GLY O12973 4.808 8.191 6.133 0.0022 -0.4039 -0.6322 + 128ALA N12974 4.998 8.302 6.103 0.4053 0.1069 0.2788 + 128ALA HN12975 5.049 8.351 6.033 -1.8008 2.4690 0.1655 + 128ALA CA12976 5.051 8.266 6.233 0.1000 0.1162 1.5522 + 128ALA HA12977 5.043 8.159 6.238 1.4858 -0.2357 -1.6507 + 128ALA CB12978 5.201 8.295 6.235 0.0181 -0.3763 -0.4068 + 128ALA HB112979 5.254 8.241 6.153 0.2219 2.1367 -2.0417 + 128ALA HB212980 5.227 8.277 6.341 -0.9683 1.9959 0.2825 + 128ALA HB312981 5.234 8.401 6.227 1.3579 -0.3427 3.5774 + 128ALA C12982 4.972 8.333 6.348 -0.3289 -0.2916 0.4040 + 128ALA O12983 4.948 8.278 6.456 0.0153 0.4609 0.5377 + 129VAL N12984 4.940 8.459 6.333 -0.4181 -0.9941 -0.5748 + 129VAL HN12985 4.976 8.511 6.256 -2.3956 -0.6137 -1.2747 + 129VAL CA12986 4.846 8.529 6.417 0.5694 0.2734 -0.4913 + 129VAL HA12987 4.888 8.512 6.515 1.0938 4.8466 0.2951 + 129VAL CB12988 4.833 8.678 6.384 0.7013 0.6068 -0.4694 + 129VAL HB12989 4.808 8.693 6.277 -1.3135 1.6552 0.1009 + 129VAL CG112990 4.711 8.748 6.458 -0.5794 0.4913 1.0289 + 129VAL HG1112991 4.613 8.697 6.456 -1.5859 2.2877 -1.8653 + 129VAL HG1212992 4.690 8.841 6.401 -0.4010 0.4174 0.8433 + 129VAL HG1312993 4.714 8.772 6.567 -1.0998 0.9816 0.9405 + 129VAL CG212994 4.961 8.749 6.416 -0.1822 0.7641 0.6596 + 129VAL HG2112995 4.945 8.859 6.403 -2.0996 0.5559 0.9331 + 129VAL HG2212996 5.038 8.706 6.349 -0.6434 0.3681 0.3735 + 129VAL HG2312997 5.001 8.728 6.517 0.9073 -0.6356 -0.0330 + 129VAL C12998 4.709 8.462 6.424 -0.6494 0.4898 0.2416 + 129VAL O12999 4.658 8.430 6.530 -0.1642 -0.0498 0.1317 + 130CYS N13000 4.645 8.422 6.308 0.7166 0.2273 0.3054 + 130CYS HN13001 4.678 8.445 6.217 -0.2397 -0.7174 -0.3078 + 130CYS CA13002 4.513 8.350 6.321 0.4326 0.6864 -0.8274 + 130CYS HA13003 4.446 8.397 6.391 0.8662 -1.2982 1.0050 + 130CYS CB13004 4.431 8.343 6.191 -0.4305 1.0413 -0.2485 + 130CYS HB113005 4.338 8.283 6.202 0.2881 -0.3154 -1.2820 + 130CYS HB213006 4.503 8.298 6.119 -1.6480 0.2047 -0.9735 + 130CYS SG13007 4.397 8.517 6.144 -0.1744 -0.2799 0.1464 + 130CYS HG113008 4.524 8.551 6.156 -0.9124 3.3298 -1.0905 + 130CYS C13009 4.534 8.212 6.376 0.3333 -0.6646 0.2603 + 130CYS O13010 4.450 8.174 6.455 -0.0384 -0.0560 0.1048 + 131GLY N13011 4.644 8.141 6.337 0.4411 0.6604 0.0202 + 131GLY HN13012 4.700 8.180 6.265 1.4324 0.8071 0.8400 + 131GLY CA13013 4.692 8.011 6.386 0.1959 0.6589 -0.0812 + 131GLY HA113014 4.791 7.993 6.347 0.2009 0.3314 0.0759 + 131GLY HA213015 4.625 7.938 6.343 1.6790 -0.4280 -0.6188 + 131GLY C13016 4.689 8.010 6.534 -0.2835 -0.0440 0.1668 + 131GLY O13017 4.634 7.921 6.598 -0.2334 -0.4202 0.0303 + 132VAL N13018 4.750 8.113 6.595 -0.5142 0.4508 -0.6595 + 132VAL HN13019 4.802 8.186 6.551 1.6731 -1.1806 -0.9488 + 132VAL CA13020 4.766 8.114 6.742 -0.0330 0.6942 -0.6429 + 132VAL HA13021 4.764 8.012 6.778 -1.1466 0.6114 -0.9117 + 132VAL CB13022 4.903 8.166 6.788 -0.0268 -0.4252 0.5084 + 132VAL HB13023 4.926 8.268 6.751 1.3545 -0.7001 0.5602 + 132VAL CG113024 4.920 8.158 6.938 0.5040 0.6514 0.2586 + 132VAL HG1113025 4.954 8.053 6.943 -0.3314 0.3918 0.8922 + 132VAL HG1213026 4.824 8.181 6.990 -1.6945 -0.1065 -3.1269 + 132VAL HG1313027 5.005 8.223 6.968 0.8957 0.6355 -0.8012 + 132VAL CG213028 5.032 8.098 6.725 0.5712 -0.6078 -0.3501 + 132VAL HG2113029 5.124 8.130 6.778 -0.2251 -1.7794 1.8678 + 132VAL HG2213030 5.032 8.115 6.615 -1.8745 -0.4912 -0.3811 + 132VAL HG2313031 5.022 7.989 6.740 -1.2591 -0.4205 -0.0696 + 132VAL C13032 4.650 8.180 6.810 0.2813 -0.8140 -0.1092 + 132VAL O13033 4.618 8.154 6.928 -0.5141 -0.0334 0.2931 + 133GLY N13034 4.581 8.271 6.743 0.2726 -0.6399 0.6100 + 133GLY HN13035 4.606 8.298 6.650 3.4360 -0.9374 1.2695 + 133GLY CA13036 4.455 8.326 6.797 0.1588 0.5291 0.3072 + 133GLY HA113037 4.413 8.402 6.734 -0.9428 -0.6083 -0.3612 + 133GLY HA213038 4.474 8.363 6.897 -0.4650 0.6043 0.3986 + 133GLY C13039 4.350 8.224 6.806 -0.0675 -0.2720 0.1970 + 133GLY O13040 4.271 8.220 6.904 0.0830 -0.6430 0.7757 + 134LEU N13041 4.341 8.127 6.710 -0.2533 0.1898 -0.5692 + 134LEU HN13042 4.396 8.136 6.627 -1.2569 1.7334 -1.1294 + 134LEU CA13043 4.262 8.011 6.717 0.3420 0.5706 -0.5877 + 134LEU HA13044 4.160 8.045 6.732 0.8247 1.7113 0.2386 + 134LEU CB13045 4.256 7.941 6.572 -0.0177 0.4930 0.2637 + 134LEU HB113046 4.354 7.951 6.522 -0.7198 0.7974 -1.0839 + 134LEU HB213047 4.187 8.005 6.513 0.1179 0.2276 -0.1790 + 134LEU CG13048 4.192 7.802 6.557 -0.0587 0.1591 0.1540 + 134LEU HG13049 4.227 7.731 6.635 -4.7125 -0.2470 2.2075 + 134LEU CD113050 4.038 7.809 6.567 -0.8805 0.4877 -0.6593 + 134LEU HD1113051 4.004 7.873 6.484 -2.7286 0.3670 -0.0340 + 134LEU HD1213052 4.005 7.857 6.662 0.1553 2.4263 -1.2309 + 134LEU HD1313053 3.997 7.706 6.554 0.5868 -0.2864 0.5142 + 134LEU CD213054 4.224 7.745 6.421 -0.0307 -0.0156 0.3911 + 134LEU HD2113055 4.332 7.720 6.413 0.1751 0.5755 1.2340 + 134LEU HD2213056 4.190 7.814 6.341 -0.8470 2.3778 2.6451 + 134LEU HD2313057 4.170 7.648 6.420 1.7204 -1.0691 1.7003 + 134LEU C13058 4.290 7.915 6.830 -0.3859 0.1901 0.2987 + 134LEU O13059 4.201 7.862 6.893 0.2794 -0.4072 -0.0830 + 135VAL N13060 4.417 7.885 6.862 -0.3001 0.0029 -0.5400 + 135VAL HN13061 4.491 7.914 6.801 -0.0063 -1.5488 -0.9813 + 135VAL CA13062 4.447 7.789 6.976 -0.1711 0.1530 -0.2819 + 135VAL HA13063 4.399 7.695 6.953 -1.5225 0.3769 1.4037 + 135VAL CB13064 4.596 7.754 6.969 -0.7897 0.7398 -0.2058 + 135VAL HB13065 4.658 7.845 6.975 -0.4928 0.4957 0.5768 + 135VAL CG113066 4.627 7.665 7.091 -0.3793 0.4544 -0.2594 + 135VAL HG1113067 4.630 7.712 7.191 0.2706 1.3384 -0.6777 + 135VAL HG1213068 4.736 7.642 7.085 -0.7696 -2.1352 1.2875 + 135VAL HG1313069 4.569 7.571 7.099 2.7003 -1.7926 -2.0232 + 135VAL CG213070 4.610 7.678 6.835 -0.4371 -1.2050 0.2725 + 135VAL HG2113071 4.711 7.634 6.829 0.7217 1.1105 1.2970 + 135VAL HG2213072 4.610 7.736 6.740 -0.1321 -1.6937 -0.0277 + 135VAL HG2313073 4.550 7.586 6.819 -0.5184 -0.9202 -1.2547 + 135VAL C13074 4.405 7.850 7.108 -0.3111 0.3970 0.2554 + 135VAL O13075 4.351 7.777 7.193 -0.2754 0.1222 0.6348 + 136LYS N13076 4.433 7.977 7.125 0.0033 0.4968 0.2715 + 136LYS HN13077 4.489 8.028 7.060 1.2343 -3.1481 -1.7997 + 136LYS CA13078 4.375 8.054 7.238 0.5143 -0.9426 -0.1269 + 136LYS HA13079 4.397 7.998 7.328 -0.3398 -3.0304 -1.1468 + 136LYS CB13080 4.433 8.204 7.239 -0.6379 0.2420 -0.5298 + 136LYS HB113081 4.440 8.238 7.134 0.6848 0.0372 -0.5233 + 136LYS HB213082 4.540 8.186 7.263 -0.4320 -0.2445 -1.7485 + 136LYS CG13083 4.360 8.312 7.330 0.6057 -0.0216 0.5132 + 136LYS HG113084 4.355 8.272 7.434 -0.6925 1.4174 1.0413 + 136LYS HG213085 4.254 8.321 7.299 0.0328 -2.1031 1.6709 + 136LYS CD13086 4.431 8.448 7.329 -0.8989 -0.4252 -0.1674 + 136LYS HD113087 4.369 8.519 7.388 1.3870 -1.4826 3.8465 + 136LYS HD213088 4.453 8.487 7.227 -1.6656 -0.7051 -0.4483 + 136LYS CE13089 4.573 8.452 7.397 -0.0440 -0.1079 0.1298 + 136LYS HE113090 4.648 8.403 7.332 -0.2741 2.4489 -2.2473 + 136LYS HE213091 4.569 8.418 7.502 1.9120 2.7431 1.2584 + 136LYS NZ13092 4.609 8.597 7.400 0.3841 0.2831 0.3521 + 136LYS HZ113093 4.703 8.605 7.443 0.4704 0.4713 0.1341 + 136LYS HZ213094 4.548 8.667 7.449 1.9036 1.2492 0.9289 + 136LYS HZ313095 4.614 8.622 7.299 0.7861 0.8366 0.5037 + 136LYS C13096 4.214 8.062 7.234 -0.2682 0.7014 0.3094 + 136LYS O13097 4.151 8.041 7.337 0.0924 0.1452 0.3765 + 137ALA N13098 4.139 8.081 7.124 0.1728 0.3024 -0.2969 + 137ALA HN13099 4.181 8.095 7.035 -0.7284 2.9982 -0.3894 + 137ALA CA13100 3.995 8.072 7.118 0.5612 -0.3374 -0.3078 + 137ALA HA13101 3.962 8.146 7.190 1.5568 0.2595 -0.4325 + 137ALA CB13102 3.947 8.116 6.970 0.4503 -0.4273 0.1527 + 137ALA HB113103 3.840 8.144 6.970 -0.6051 -3.9615 0.2077 + 137ALA HB213104 3.955 8.028 6.902 0.8660 -2.0630 2.1865 + 137ALA HB313105 4.013 8.200 6.939 1.6063 -1.3384 0.0864 + 137ALA C13106 3.924 7.938 7.140 0.4350 -0.0622 -0.8128 + 137ALA O13107 3.819 7.934 7.192 -0.0571 -0.2691 0.2292 + 138PHE N13108 3.988 7.825 7.108 0.1443 -0.3867 1.2076 + 138PHE HN13109 4.062 7.837 7.042 -2.0112 1.5956 -1.0397 + 138PHE CA13110 3.952 7.695 7.159 0.2808 -0.9527 -0.6548 + 138PHE HA13111 3.845 7.682 7.153 -0.2863 2.5852 -0.6185 + 138PHE CB13112 4.020 7.585 7.073 0.2078 -0.0348 -0.0229 + 138PHE HB113113 4.033 7.491 7.131 3.3769 0.5224 0.3677 + 138PHE HB213114 4.127 7.616 7.066 0.6619 -0.6169 2.9714 + 138PHE CG13115 3.966 7.564 6.936 -0.8954 0.3453 0.2970 + 138PHE CD113116 4.026 7.451 6.869 -0.5024 0.0838 0.2714 + 138PHE HD113117 4.103 7.385 6.907 -2.0627 -0.6811 2.3080 + 138PHE CE113118 3.977 7.424 6.737 0.6580 0.1694 -0.5454 + 138PHE HE113119 4.011 7.339 6.680 -2.6073 -0.3095 -2.0307 + 138PHE CZ13120 3.870 7.494 6.680 -0.2493 0.0778 0.4496 + 138PHE HZ13121 3.833 7.467 6.582 1.8234 -2.7585 0.3554 + 138PHE CD213122 3.863 7.638 6.875 0.7302 0.3493 0.2658 + 138PHE HD213123 3.812 7.718 6.926 0.9770 -0.0810 1.2190 + 138PHE CE213124 3.813 7.602 6.750 0.1389 -0.1638 0.3790 + 138PHE HE213125 3.733 7.654 6.699 1.2358 2.0437 0.7654 + 138PHE C13126 3.977 7.678 7.308 -0.0172 0.2430 0.2291 + 138PHE O13127 3.892 7.630 7.376 -0.4649 0.7705 -0.1853 + 139MET N13128 4.091 7.729 7.360 0.4265 0.3971 -0.6247 + 139MET HN13129 4.164 7.766 7.303 -0.7758 -0.8797 -3.1578 + 139MET CA13130 4.140 7.683 7.493 -0.3035 0.2780 0.0024 + 139MET HA13131 4.056 7.689 7.561 1.0537 -0.3493 1.8031 + 139MET CB13132 4.189 7.535 7.487 0.8071 -0.5499 0.4097 + 139MET HB113133 4.110 7.468 7.448 1.0920 -1.0579 0.6909 + 139MET HB213134 4.222 7.518 7.592 -0.1218 -0.2147 0.7567 + 139MET CG13135 4.311 7.510 7.396 -1.2731 1.1767 -0.0962 + 139MET HG113136 4.395 7.574 7.429 -2.3020 1.7415 1.5365 + 139MET HG213137 4.292 7.541 7.291 3.3002 0.2298 -1.4313 + 139MET SD13138 4.360 7.333 7.381 -0.2357 0.0802 -0.3074 + 139MET CE13139 4.450 7.331 7.223 -0.3950 0.3634 -0.6816 + 139MET HE113140 4.476 7.227 7.195 1.1194 0.6625 -0.4698 + 139MET HE213141 4.543 7.391 7.215 1.1292 -1.9254 -1.2507 + 139MET HE313142 4.376 7.365 7.148 -1.5453 2.4650 1.2682 + 139MET C13143 4.246 7.771 7.565 -0.6563 0.0941 0.6713 + 139MET O13144 4.357 7.730 7.597 0.1022 -0.3788 -0.3738 + 140LYS N13145 4.205 7.892 7.592 -0.4083 0.3248 0.9560 + 140LYS HN13146 4.112 7.922 7.572 -0.1820 0.0619 -0.6657 + 140LYS CA13147 4.280 7.998 7.655 0.4532 -0.5228 0.5666 + 140LYS HA13148 4.369 8.018 7.596 1.0619 -0.6474 1.4179 + 140LYS CB13149 4.195 8.128 7.649 -0.2475 -0.2154 -0.2589 + 140LYS HB113150 4.088 8.108 7.674 -0.0950 0.3106 0.8862 + 140LYS HB213151 4.198 8.164 7.544 0.2244 -1.2430 -0.6117 + 140LYS CG13152 4.248 8.243 7.736 -0.3224 0.2295 -0.3753 + 140LYS HG113153 4.346 8.276 7.693 -0.2679 -0.2570 -0.6274 + 140LYS HG213154 4.274 8.205 7.837 0.7101 -0.4617 -0.8754 + 140LYS CD13155 4.162 8.367 7.743 0.4651 0.4894 -0.6541 + 140LYS HD113156 4.205 8.448 7.805 0.3471 0.2459 -0.2526 + 140LYS HD213157 4.067 8.346 7.796 0.5452 3.2813 0.7821 + 140LYS CE13158 4.139 8.438 7.616 0.5458 0.3509 -0.0639 + 140LYS HE113159 4.077 8.383 7.542 -0.5433 2.3496 -0.7309 + 140LYS HE213160 4.232 8.464 7.561 -0.2662 0.4236 -1.4391 + 140LYS NZ13161 4.064 8.564 7.630 -0.2931 0.3489 0.4207 + 140LYS HZ113162 4.122 8.634 7.682 -0.5394 0.1107 1.0189 + 140LYS HZ213163 3.972 8.558 7.677 -0.9715 1.4729 -0.6963 + 140LYS HZ313164 4.041 8.593 7.533 0.4103 0.2648 0.2204 + 140LYS C13165 4.341 7.973 7.790 -0.1286 0.5129 0.1154 + 140LYS O13166 4.461 8.009 7.805 0.0437 -0.0215 0.1332 + 141PRO N13167 4.282 7.906 7.893 0.1683 -0.0965 -0.2514 + 141PRO CD13168 4.150 7.854 7.901 -0.6417 -0.1840 0.0516 + 141PRO HD113169 4.119 7.805 7.806 -0.6047 -0.1647 0.0296 + 141PRO HD213170 4.088 7.945 7.913 -0.0844 0.0778 1.0854 + 141PRO CA13171 4.352 7.893 8.024 -0.9529 0.2224 -0.1853 + 141PRO HA13172 4.391 7.990 8.051 -1.7352 -0.0823 2.2227 + 141PRO CB13173 4.246 7.844 8.127 0.2518 -0.4006 0.5073 + 141PRO HB113174 4.203 7.921 8.194 -1.3590 0.4955 -1.4479 + 141PRO HB213175 4.274 7.766 8.201 -3.0336 -1.9236 0.3356 + 141PRO CG13176 4.136 7.775 8.038 0.4439 0.2848 -0.7531 + 141PRO HG113177 4.137 7.665 8.023 -0.1287 0.5129 -2.7996 + 141PRO HG213178 4.044 7.800 8.094 1.3845 0.5154 0.7406 + 141PRO C13179 4.461 7.792 8.010 -0.7206 0.1891 0.5124 + 141PRO O13180 4.571 7.812 8.066 0.7649 -0.4221 0.3809 + 142TYR N13181 4.436 7.679 7.933 -0.0148 0.1596 0.0103 + 142TYR HN13182 4.344 7.662 7.898 -0.3354 0.5352 0.6466 + 142TYR CA13183 4.538 7.579 7.892 0.4466 -0.1220 -0.3584 + 142TYR HA13184 4.585 7.545 7.983 0.7490 -2.4085 -1.3053 + 142TYR CB13185 4.491 7.457 7.818 0.1552 0.2337 -0.5507 + 142TYR HB113186 4.571 7.380 7.817 -0.9675 -0.9681 -1.0810 + 142TYR HB213187 4.446 7.477 7.718 -0.5173 -2.3859 -0.8513 + 142TYR CG13188 4.376 7.394 7.893 0.9261 0.0361 0.3039 + 142TYR CD113189 4.400 7.297 7.994 0.3726 0.0496 0.2743 + 142TYR HD113190 4.501 7.274 8.025 1.3477 2.2839 -1.0389 + 142TYR CE113191 4.294 7.222 8.053 -0.5664 -0.0446 0.5324 + 142TYR HE113192 4.311 7.146 8.128 -1.3566 0.5369 1.3351 + 142TYR CZ13193 4.165 7.258 8.020 -0.0800 -0.8543 -0.4534 + 142TYR OH13194 4.059 7.179 8.067 -0.7945 0.5113 0.0267 + 142TYR HH13195 3.977 7.216 8.032 -2.2262 -3.0555 -0.8151 + 142TYR CD213196 4.240 7.430 7.876 -0.1557 0.6475 -0.4797 + 142TYR HD213197 4.219 7.511 7.807 -2.1886 0.8877 0.3590 + 142TYR CE213198 4.133 7.358 7.927 -0.2361 0.0650 -0.1228 + 142TYR HE213199 4.029 7.388 7.915 -0.3495 1.6424 3.4708 + 142TYR C13200 4.651 7.642 7.805 0.2142 0.3444 0.5366 + 142TYR O13201 4.770 7.610 7.814 -0.6062 0.5612 0.0671 + 143TYR N13202 4.616 7.728 7.716 -0.2391 -0.2773 0.9718 + 143TYR HN13203 4.520 7.724 7.692 -0.8054 -0.0167 2.9708 + 143TYR CA13204 4.718 7.785 7.628 -0.1682 -0.5309 -0.4460 + 143TYR HA13205 4.789 7.712 7.593 -0.2341 -0.7915 -0.0405 + 143TYR CB13206 4.655 7.873 7.510 0.4395 0.5073 -0.0881 + 143TYR HB113207 4.580 7.938 7.560 0.5180 0.6486 -0.1534 + 143TYR HB213208 4.598 7.809 7.440 -0.7753 0.8330 0.5778 + 143TYR CG13209 4.743 7.965 7.427 -0.4119 -0.1164 -0.4506 + 143TYR CD113210 4.838 7.917 7.338 0.2848 0.6175 -0.0212 + 143TYR HD113211 4.845 7.809 7.325 -0.9802 0.4971 0.2226 + 143TYR CE113212 4.924 8.012 7.277 0.7249 -0.2225 -0.2378 + 143TYR HE113213 4.990 7.977 7.199 0.9992 0.8068 -0.4727 + 143TYR CZ13214 4.913 8.146 7.301 -1.0527 -0.2430 -0.6721 + 143TYR OH13215 5.007 8.237 7.239 -0.5757 -0.3959 0.3210 + 143TYR HH13216 5.066 8.184 7.185 -0.1877 1.3078 -1.0021 + 143TYR CD213217 4.733 8.102 7.449 0.1206 0.2205 -0.1563 + 143TYR HD213218 4.667 8.145 7.524 -0.8917 -1.3326 -0.1093 + 143TYR CE213219 4.817 8.194 7.380 -0.4048 0.3513 0.3919 + 143TYR HE213220 4.825 8.297 7.412 -2.8791 0.8811 -0.4985 + 143TYR C13221 4.814 7.875 7.702 -0.5117 -0.0995 -0.8181 + 143TYR O13222 4.938 7.871 7.688 0.8750 -0.2140 -0.0168 + 144ASN N13223 4.762 7.959 7.795 0.3065 -0.6432 0.9200 + 144ASN HN13224 4.663 7.961 7.807 0.2938 0.8788 0.7654 + 144ASN CA13225 4.836 8.050 7.885 0.1841 0.5681 -0.3552 + 144ASN HA13226 4.916 8.104 7.836 0.3522 -1.4659 -2.5391 + 144ASN CB13227 4.744 8.157 7.942 0.2322 -0.0620 0.3427 + 144ASN HB113228 4.807 8.216 8.012 0.6084 1.5469 -1.2869 + 144ASN HB213229 4.661 8.111 8.001 -0.7443 0.3375 -0.6756 + 144ASN CG13230 4.687 8.248 7.836 -0.0252 0.1220 0.4500 + 144ASN OD113231 4.749 8.292 7.738 -0.5446 -0.0083 -0.2394 + 144ASN ND213232 4.563 8.295 7.853 0.3721 -0.6719 -0.3823 + 144ASN HD2113233 4.516 8.271 7.938 -2.4688 -0.8749 -1.8802 + 144ASN HD2213234 4.530 8.351 7.778 -1.3143 2.2568 2.2957 + 144ASN C13235 4.913 7.980 7.999 0.7137 1.0640 -0.1056 + 144ASN O13236 5.008 8.028 8.056 0.2548 0.0993 0.3321 + 145SER N13237 4.863 7.864 8.042 -0.7405 0.2099 -0.2442 + 145SER HN13238 4.781 7.821 8.005 -0.6908 0.2853 -0.4407 + 145SER CA13239 4.944 7.784 8.129 -1.0073 -0.3828 -0.0323 + 145SER HA13240 4.993 7.848 8.200 -1.5064 -1.5584 1.4235 + 145SER CB13241 4.876 7.701 8.230 -0.7860 0.0685 0.1896 + 145SER HB113242 4.838 7.768 8.309 1.5027 0.0944 1.3380 + 145SER HB213243 4.943 7.631 8.284 -1.0737 0.9288 1.6958 + 145SER OG13244 4.759 7.641 8.175 -0.2191 -0.3598 -0.1415 + 145SER HG113245 4.692 7.704 8.146 -0.8215 0.6625 3.0494 + 145SER C13246 5.055 7.709 8.060 0.0923 0.3158 -0.0581 + 145SER O13247 5.166 7.693 8.107 -0.4785 -0.3280 -0.2453 + 146LEU N13248 5.037 7.674 7.937 0.4238 -0.5470 -0.2754 + 146LEU HN13249 4.952 7.674 7.885 0.5150 -1.1368 -0.4304 + 146LEU CA13250 5.124 7.578 7.875 0.4048 -0.0426 0.4784 + 146LEU HA13251 5.202 7.550 7.944 0.1999 0.6131 0.9885 + 146LEU CB13252 5.042 7.454 7.834 0.4869 0.1001 0.4957 + 146LEU HB113253 5.116 7.379 7.796 -1.2195 -1.7758 0.7131 + 146LEU HB213254 4.973 7.494 7.757 0.0536 -1.5589 -0.0363 + 146LEU CG13255 4.953 7.383 7.934 0.1568 -0.8584 0.9850 + 146LEU HG13256 4.886 7.462 7.974 -0.8247 -0.3661 -1.4265 + 146LEU CD113257 4.863 7.280 7.861 0.0366 0.0902 0.8263 + 146LEU HD1113258 4.813 7.336 7.779 -2.6151 1.5210 3.2610 + 146LEU HD1213259 4.791 7.236 7.933 -0.3667 -1.0751 -0.2484 + 146LEU HD1313260 4.903 7.188 7.813 -2.5330 -0.4698 -0.4281 + 146LEU CD213261 5.033 7.326 8.049 -0.0275 0.0366 -0.3116 + 146LEU HD2113262 5.113 7.401 8.066 0.3816 -0.7796 1.6241 + 146LEU HD2213263 5.083 7.229 8.034 0.0942 0.1020 -0.3286 + 146LEU HD2313264 4.979 7.315 8.146 0.4827 -2.6160 -0.2759 + 146LEU C13265 5.194 7.632 7.750 -0.3968 0.1269 -0.0173 + 146LEU O13266 5.137 7.634 7.642 -0.5515 -0.1079 -0.8923 + 147GLY N13267 5.324 7.674 7.763 0.4471 0.1869 0.3504 + 147GLY HN13268 5.375 7.669 7.849 0.6498 -1.6043 0.1660 + 147GLY CA13269 5.417 7.723 7.656 -0.3948 0.2391 0.1912 + 147GLY HA113270 5.435 7.649 7.580 -0.8498 -0.1084 0.4214 + 147GLY HA213271 5.502 7.767 7.706 -0.6039 -1.0855 1.7981 + 147GLY C13272 5.372 7.842 7.590 0.0434 0.3601 -0.1352 + 147GLY O13273 5.367 7.945 7.650 0.4164 0.2453 -0.2276 + 148GLY N13274 5.328 7.823 7.463 0.0419 0.1823 0.0521 + 148GLY HN13275 5.334 7.732 7.422 -0.5249 0.7659 -1.4066 + 148GLY CA13276 5.234 7.910 7.395 -0.3611 -0.2297 0.7128 + 148GLY HA113277 5.234 8.003 7.451 0.9598 0.6455 -0.6466 + 148GLY HA213278 5.146 7.848 7.392 0.0116 -0.7818 0.9545 + 148GLY C13279 5.277 7.956 7.261 0.7269 0.7123 0.7601 + 148GLY O13280 5.215 8.032 7.187 -0.0526 1.1246 -0.5226 + 149GLY N13281 5.393 7.903 7.215 -0.2573 0.8759 -0.9597 + 149GLY HN13282 5.435 7.837 7.277 -0.9368 0.0469 -1.3554 + 149GLY CA13283 5.441 7.914 7.078 0.0437 -0.2290 -0.0715 + 149GLY HA113284 5.364 7.921 7.003 -2.1826 -1.9116 1.9053 + 149GLY HA213285 5.497 7.823 7.062 -0.8147 -0.9333 0.8069 + 149GLY C13286 5.542 8.027 7.057 0.4321 0.4018 -0.2716 + 149GLY O13287 5.606 8.024 6.951 0.2782 -0.0446 0.5033 + 150ALA N13288 5.570 8.123 7.150 -0.5671 -0.0600 -0.5986 + 150ALA HN13289 5.525 8.123 7.238 1.2058 1.3264 0.3678 + 150ALA CA13290 5.665 8.228 7.131 0.2226 0.1709 0.0083 + 150ALA HA13291 5.659 8.260 7.028 0.7275 1.2200 0.2941 + 150ALA CB13292 5.626 8.358 7.198 -0.5732 0.4164 -0.1121 + 150ALA HB113293 5.614 8.352 7.308 -1.1276 2.4036 -0.0268 + 150ALA HB213294 5.524 8.385 7.163 -0.3974 0.8780 -0.2888 + 150ALA HB313295 5.706 8.434 7.181 -0.4661 -0.0826 -2.1195 + 150ALA C13296 5.810 8.188 7.169 0.5020 0.7792 -0.3690 + 150ALA O13297 5.835 8.083 7.225 0.7409 0.1063 -0.1134 + 151ASN N13298 5.914 8.267 7.130 0.4400 -0.1965 -0.0143 + 151ASN HN13299 5.898 8.359 7.098 2.2691 1.0531 2.2843 + 151ASN CA13300 6.055 8.241 7.136 0.4089 -0.0692 -0.6467 + 151ASN HA13301 6.068 8.146 7.185 0.0874 0.9917 1.6050 + 151ASN CB13302 6.107 8.229 6.995 -0.6675 -0.4587 0.4244 + 151ASN HB113303 6.213 8.199 7.009 -1.2342 -2.5671 0.5268 + 151ASN HB213304 6.094 8.325 6.941 -1.1411 -1.1157 -0.6636 + 151ASN CG13305 6.045 8.119 6.911 0.8099 0.6832 -0.5375 + 151ASN OD113306 5.991 8.137 6.801 0.2037 -0.0950 0.3287 + 151ASN ND213307 6.073 7.995 6.962 0.3984 0.3811 -0.0363 + 151ASN HD2113308 6.034 7.926 6.901 1.8896 0.4307 -1.1243 + 151ASN HD2213309 6.111 7.980 7.053 0.1268 2.3580 0.4594 + 151ASN C13310 6.129 8.336 7.234 0.1334 -0.2357 0.2043 + 151ASN O13311 6.110 8.459 7.230 -0.1670 0.6123 0.5235 + 152MET N13312 6.207 8.276 7.323 -0.4261 -0.3466 -1.3347 + 152MET HN13313 6.207 8.176 7.330 0.9449 -0.2312 1.7056 + 152MET CA13314 6.291 8.361 7.409 1.1208 -0.7720 0.4035 + 152MET HA13315 6.326 8.447 7.355 -1.4714 -0.5892 -1.1464 + 152MET CB13316 6.205 8.414 7.526 0.1802 -0.0439 -0.1994 + 152MET HB113317 6.108 8.442 7.480 0.4300 -1.1379 -1.4341 + 152MET HB213318 6.253 8.501 7.576 -3.0773 0.5954 2.1260 + 152MET CG13319 6.182 8.317 7.653 -0.2503 -0.4969 0.3939 + 152MET HG113320 6.125 8.365 7.736 -0.1870 2.7363 -1.2697 + 152MET HG213321 6.282 8.296 7.696 0.4570 -0.8539 -1.3436 + 152MET SD13322 6.106 8.153 7.619 0.0359 0.0317 0.2220 + 152MET CE13323 5.932 8.199 7.608 -0.1678 -0.2333 -0.3467 + 152MET HE113324 5.890 8.217 7.709 0.8005 -1.0318 0.2207 + 152MET HE213325 5.873 8.115 7.566 0.8815 -1.8294 1.2560 + 152MET HE313326 5.928 8.290 7.544 1.0057 -0.5938 -0.9578 + 152MET C13327 6.402 8.265 7.453 -0.5478 -0.3212 0.0790 + 152MET O13328 6.390 8.144 7.449 0.1357 -0.2980 0.2699 + 153VAL N13329 6.521 8.321 7.488 0.3024 0.3610 -0.5857 + 153VAL HN13330 6.527 8.420 7.494 -2.2256 0.5272 0.2330 + 153VAL CA13331 6.637 8.240 7.511 0.4780 0.0352 -0.3428 + 153VAL HA13332 6.625 8.164 7.435 1.5045 0.1956 -0.6702 + 153VAL CB13333 6.757 8.327 7.479 -0.0296 -0.4177 0.0158 + 153VAL HB13334 6.758 8.411 7.552 -0.4892 0.1784 -0.6439 + 153VAL CG113335 6.892 8.257 7.492 -0.0183 0.3270 0.0710 + 153VAL HG1113336 6.909 8.223 7.597 0.0594 -0.2879 -0.1366 + 153VAL HG1213337 6.974 8.331 7.480 -0.8110 1.4587 1.3497 + 153VAL HG1313338 6.901 8.162 7.434 0.2635 0.8165 -0.6976 + 153VAL CG213339 6.759 8.399 7.346 0.0431 -0.0436 0.1873 + 153VAL HG2113340 6.738 8.328 7.263 -1.6501 0.2310 0.3445 + 153VAL HG2213341 6.853 8.447 7.311 -0.8237 0.4241 -1.6095 + 153VAL HG2313342 6.684 8.480 7.342 -0.0521 -0.1618 -1.1973 + 153VAL C13343 6.653 8.183 7.650 -0.3250 0.1728 -0.0078 + 153VAL O13344 6.643 8.254 7.749 -0.0129 0.1757 -0.2822 + 154ALA N13345 6.666 8.052 7.656 -0.6512 0.9677 0.2497 + 154ALA HN13346 6.683 7.995 7.576 2.7964 -0.0254 1.5075 + 154ALA CA13347 6.682 7.975 7.778 0.4828 -0.2780 -1.2915 + 154ALA HA13348 6.595 8.001 7.837 -0.2089 -1.4019 -1.7800 + 154ALA CB13349 6.674 7.821 7.751 0.1567 -0.3864 0.2825 + 154ALA HB113350 6.662 7.759 7.842 2.5191 0.2733 1.1326 + 154ALA HB213351 6.773 7.786 7.715 -0.2124 -1.7034 0.4976 + 154ALA HB313352 6.593 7.792 7.682 -0.7132 -0.3948 1.2801 + 154ALA C13353 6.800 8.003 7.872 0.5489 -0.6560 -0.3389 + 154ALA O13354 6.906 8.019 7.820 -0.3936 -0.3961 0.1338 + 155PRO N13355 6.782 8.012 8.008 -0.2839 -0.2042 0.4745 + 155PRO CD13356 6.654 8.005 8.073 0.3129 -0.4119 -0.1577 + 155PRO HD113357 6.614 7.903 8.058 1.9957 -1.3494 1.2419 + 155PRO HD213358 6.592 8.086 8.029 0.8594 -0.0648 -0.3038 + 155PRO CA13359 6.890 8.029 8.103 0.1642 -0.2031 -0.4555 + 155PRO HA13360 6.909 8.134 8.089 0.1383 -0.1615 -0.1866 + 155PRO CB13361 6.826 8.000 8.237 -0.5409 -0.2140 -0.6635 + 155PRO HB113362 6.889 8.056 8.310 -0.0402 1.0024 -1.9719 + 155PRO HB213363 6.831 7.891 8.254 -1.6174 -0.5849 -2.4610 + 155PRO CG13364 6.683 8.046 8.223 -0.9230 0.1232 -0.1684 + 155PRO HG113365 6.617 7.984 8.288 1.2513 -3.2008 -0.9005 + 155PRO HG213366 6.675 8.156 8.237 2.1799 0.6670 -1.8577 + 155PRO C13367 7.005 7.943 8.074 0.3102 -0.3392 -0.1888 + 155PRO O13368 6.988 7.820 8.057 0.1813 0.0463 0.8441 + 156GLY N13369 7.124 8.001 8.062 -0.1440 0.4281 -0.2128 + 156GLY HN13370 7.134 8.101 8.062 3.1555 0.2143 -1.4378 + 156GLY CA13371 7.248 7.922 8.054 0.6979 0.1279 0.6338 + 156GLY HA113372 7.236 7.815 8.052 -1.2180 0.3092 -1.3894 + 156GLY HA213373 7.319 7.960 8.126 1.6389 0.6382 -0.5188 + 156GLY C13374 7.307 7.932 7.921 -0.5356 -0.3197 0.3512 + 156GLY O13375 7.397 7.852 7.889 -0.3734 0.1717 -0.0589 + 157TYR N13376 7.254 8.012 7.831 0.5255 -0.4587 -0.2544 + 157TYR HN13377 7.175 8.068 7.853 0.2840 -0.9047 0.0180 + 157TYR CA13378 7.310 8.025 7.691 0.5377 -0.3179 -0.8781 + 157TYR HA13379 7.412 7.990 7.687 -0.5585 -4.1726 0.5175 + 157TYR CB13380 7.225 7.955 7.585 0.4042 -0.0684 0.1675 + 157TYR HB113381 7.255 7.972 7.479 1.0176 -0.2907 0.3036 + 157TYR HB213382 7.119 7.988 7.587 0.0463 -0.6965 -2.9934 + 157TYR CG13383 7.221 7.808 7.608 0.1669 -0.1350 -0.3671 + 157TYR CD113384 7.339 7.732 7.589 0.1313 -0.0945 0.7090 + 157TYR HD113385 7.437 7.776 7.590 1.1863 -2.0861 4.0980 + 157TYR CE113386 7.349 7.591 7.591 0.3114 0.1100 -0.4584 + 157TYR HE113387 7.445 7.542 7.581 0.9606 0.9453 1.3661 + 157TYR CZ13388 7.224 7.528 7.599 -0.7084 -0.2851 -0.8032 + 157TYR OH13389 7.207 7.393 7.603 0.4139 0.2899 -0.2009 + 157TYR HH13390 7.123 7.380 7.558 0.2894 0.4962 -0.0247 + 157TYR CD213391 7.105 7.735 7.601 -0.1857 -0.7671 0.0498 + 157TYR HD213392 7.008 7.783 7.607 -0.4346 -1.1771 -0.5330 + 157TYR CE213393 7.102 7.595 7.600 0.0421 0.3555 -0.6259 + 157TYR HE213394 7.006 7.547 7.612 0.0325 -0.0596 -2.1586 + 157TYR C13395 7.318 8.173 7.656 0.6255 -0.1913 0.0955 + 157TYR O13396 7.245 8.257 7.707 0.1931 -0.1981 -0.1540 + 158SER N13397 7.410 8.214 7.569 0.5929 -0.2570 0.5106 + 158SER HN13398 7.474 8.164 7.511 1.5380 -1.2659 2.3398 + 158SER CA13399 7.436 8.357 7.550 -0.5189 0.0624 0.5035 + 158SER HA13400 7.391 8.414 7.630 -2.7611 0.2572 -0.8154 + 158SER CB13401 7.594 8.389 7.562 0.4567 0.1329 -0.4205 + 158SER HB113402 7.623 8.324 7.647 0.9711 1.1494 0.2070 + 158SER HB213403 7.612 8.497 7.583 3.1710 -0.4367 0.6992 + 158SER OG13404 7.667 8.340 7.451 0.0777 -0.0295 -0.3227 + 158SER HG113405 7.749 8.390 7.451 -0.8109 1.5320 -1.0161 + 158SER C13406 7.368 8.400 7.422 0.6812 -0.3042 0.4280 + 158SER O13407 7.329 8.320 7.342 -0.0030 0.4511 0.1900 + 159THR N13408 7.346 8.537 7.408 -0.6073 -0.0650 0.0454 + 159THR HN13409 7.353 8.594 7.490 -0.7491 0.8170 -0.5422 + 159THR CA13410 7.292 8.608 7.284 0.2581 -0.6221 0.5284 + 159THR HA13411 7.188 8.579 7.285 -0.0893 0.5296 -0.2560 + 159THR CB13412 7.280 8.763 7.292 0.5811 0.0261 -0.1227 + 159THR HB13413 7.379 8.813 7.294 0.1884 1.0332 3.8786 + 159THR OG113414 7.194 8.795 7.400 0.2715 0.4249 -0.5421 + 159THR HG113415 7.169 8.886 7.379 -0.3615 0.4009 0.0808 + 159THR CG213416 7.215 8.810 7.161 -0.9370 0.2646 0.0326 + 159THR HG2113417 7.286 8.792 7.078 1.2111 1.0119 1.6033 + 159THR HG2213418 7.189 8.917 7.175 0.4473 0.3268 3.1046 + 159THR HG2313419 7.114 8.770 7.138 -1.9923 3.1704 -0.7575 + 159THR C13420 7.353 8.563 7.152 0.5145 0.2891 0.1700 + 159THR O13421 7.289 8.518 7.060 -0.7474 0.6584 0.0591 + 160GLY N13422 7.483 8.572 7.145 -0.9460 0.1148 0.0112 + 160GLY HN13423 7.533 8.600 7.227 2.1668 -1.3800 -1.1877 + 160GLY CA13424 7.567 8.521 7.037 -0.2373 0.5092 0.1567 + 160GLY HA113425 7.669 8.543 7.063 -0.2165 0.7922 -0.1585 + 160GLY HA213426 7.540 8.575 6.948 2.3184 0.2215 -0.8822 + 160GLY C13427 7.550 8.373 7.009 -0.3242 0.0447 0.0091 + 160GLY O13428 7.529 8.332 6.895 -0.7224 0.2185 0.3108 + 161THR N13429 7.544 8.299 7.119 -0.1632 0.9113 0.4011 + 161THR HN13430 7.571 8.332 7.209 3.3563 0.4974 -0.3835 + 161THR CA13431 7.522 8.158 7.109 -0.7241 0.6348 -0.3521 + 161THR HA13432 7.589 8.127 7.031 0.1446 -0.8602 0.9303 + 161THR CB13433 7.550 8.084 7.241 -0.3167 -0.1408 -0.3315 + 161THR HB13434 7.529 8.160 7.319 3.5439 1.1748 -0.3367 + 161THR OG113435 7.689 8.058 7.267 -0.0192 -0.1761 0.1342 + 161THR HG113436 7.684 8.039 7.361 -3.7351 -0.2468 0.0971 + 161THR CG213437 7.469 7.955 7.263 -0.5724 -0.2897 -0.0572 + 161THR HG2113438 7.485 7.884 7.179 -0.8071 0.9722 -1.2182 + 161THR HG2213439 7.360 7.980 7.266 -0.7309 -0.5084 -2.0907 + 161THR HG2313440 7.506 7.901 7.352 -0.6865 -1.7888 -0.8815 + 161THR C13441 7.387 8.125 7.052 -0.2688 0.6370 0.5083 + 161THR O13442 7.369 8.042 6.963 -0.3617 0.2168 0.0360 + 162ALA N13443 7.286 8.201 7.098 0.2674 -0.6688 0.9550 + 162ALA HN13444 7.303 8.268 7.169 0.3299 1.0513 -0.5985 + 162ALA CA13445 7.149 8.200 7.046 -0.2881 -0.0963 0.2094 + 162ALA HA13446 7.111 8.100 7.055 0.8163 -0.5019 0.5251 + 162ALA CB13447 7.051 8.281 7.134 0.5586 0.3943 -0.1458 + 162ALA HB113448 6.946 8.254 7.107 0.9989 1.2094 -3.1306 + 162ALA HB213449 7.067 8.391 7.125 -0.5155 0.4246 -2.5953 + 162ALA HB313450 7.060 8.252 7.240 0.3057 -1.1468 -0.5206 + 162ALA C13451 7.130 8.229 6.901 0.5422 -0.3247 0.6894 + 162ALA O13452 7.063 8.153 6.828 0.3007 0.7768 0.2191 + 163VAL N13453 7.188 8.340 6.848 0.3732 0.4184 -0.2100 + 163VAL HN13454 7.242 8.404 6.901 0.2657 -1.7132 2.7411 + 163VAL CA13455 7.183 8.374 6.703 -0.1121 0.3132 0.6333 + 163VAL HA13456 7.082 8.358 6.669 0.3096 -2.1867 0.3259 + 163VAL CB13457 7.215 8.526 6.683 0.6869 -0.0871 0.0975 + 163VAL HB13458 7.168 8.579 6.769 3.6599 3.2009 -0.0853 + 163VAL CG113459 7.365 8.568 6.695 0.7609 0.0596 -0.4586 + 163VAL HG1113460 7.403 8.556 6.799 0.4611 -0.6683 -0.4304 + 163VAL HG1213461 7.375 8.677 6.678 -1.0416 -0.1315 -3.4354 + 163VAL HG1313462 7.427 8.505 6.627 1.1371 -2.0639 1.7011 + 163VAL CG213463 7.156 8.576 6.549 -0.9527 -0.4995 0.1478 + 163VAL HG2113464 7.169 8.686 6.540 1.3925 -0.9029 -3.8118 + 163VAL HG2213465 7.052 8.537 6.535 0.1858 -2.8366 -2.7689 + 163VAL HG2313466 7.220 8.532 6.470 -1.0822 1.1550 -0.9329 + 163VAL C13467 7.274 8.275 6.622 -0.0937 -0.1111 -0.1973 + 163VAL O13468 7.241 8.226 6.511 -0.2581 0.1589 -0.0579 + 164GLY N13469 7.385 8.233 6.677 0.0061 0.1762 -0.4809 + 164GLY HN13470 7.417 8.272 6.763 2.7188 -0.2483 -1.1880 + 164GLY CA13471 7.461 8.112 6.632 0.6261 0.5258 0.4014 + 164GLY HA113472 7.520 8.078 6.716 -0.6083 -1.2299 0.6062 + 164GLY HA213473 7.522 8.137 6.546 -2.5144 0.5075 -1.9882 + 164GLY C13474 7.386 7.990 6.595 -0.2507 0.0432 -0.6948 + 164GLY O13475 7.381 7.934 6.484 0.4021 0.2709 0.1688 + 165ALA N13476 7.304 7.934 6.697 -0.0374 -0.8036 -0.0969 + 165ALA HN13477 7.310 7.976 6.787 -1.4042 -0.5174 -0.1176 + 165ALA CA13478 7.218 7.817 6.693 -0.4420 -0.8360 -0.5590 + 165ALA HA13479 7.276 7.726 6.696 -2.7850 -2.4131 1.9712 + 165ALA CB13480 7.143 7.809 6.824 -0.7819 -0.6910 0.3434 + 165ALA HB113481 7.094 7.709 6.815 -0.2252 -0.9581 0.2440 + 165ALA HB213482 7.077 7.898 6.827 -1.3764 -1.1448 1.8386 + 165ALA HB313483 7.213 7.810 6.910 -0.0910 -1.1397 -0.2112 + 165ALA C13484 7.124 7.833 6.574 0.0419 -0.1157 -0.9004 + 165ALA O13485 7.119 7.749 6.484 -0.4615 0.4911 0.1738 + 166GLU N13486 7.053 7.945 6.569 -0.6256 -0.0802 0.8019 + 166GLU HN13487 7.061 8.019 6.636 -1.6489 0.9333 -0.1623 + 166GLU CA13488 6.953 7.968 6.470 -0.2664 -0.1402 0.0976 + 166GLU HA13489 6.886 7.884 6.457 -2.6464 1.8734 -1.5325 + 166GLU CB13490 6.883 8.098 6.522 -0.5613 0.0708 0.5629 + 166GLU HB113491 6.812 8.136 6.445 2.1103 1.9645 -1.1224 + 166GLU HB213492 6.961 8.175 6.532 -1.4222 1.6326 -3.0283 + 166GLU CG13493 6.802 8.070 6.644 -0.8703 -0.2988 -0.5153 + 166GLU HG113494 6.771 8.173 6.672 0.9040 0.1738 -0.1560 + 166GLU HG213495 6.862 8.034 6.731 0.1219 -0.7272 -1.3579 + 166GLU CD13496 6.675 7.979 6.631 0.3905 1.0959 -0.0945 + 166GLU OE113497 6.603 7.977 6.528 0.1763 -0.3762 -0.2434 + 166GLU OE213498 6.654 7.904 6.730 0.0530 -0.3703 0.2559 + 166GLU C13499 7.006 7.997 6.328 0.7811 0.5353 0.5543 + 166GLU O13500 6.940 7.960 6.228 -0.7647 -0.1379 0.1839 + 167ILE N13501 7.125 8.060 6.310 -0.1191 -0.5413 0.4458 + 167ILE HN13502 7.181 8.095 6.385 3.4584 -2.7126 -0.9424 + 167ILE CA13503 7.192 8.067 6.180 -0.1292 0.3942 0.9262 + 167ILE HA13504 7.126 8.120 6.113 1.9260 2.3429 0.3522 + 167ILE CB13505 7.325 8.135 6.179 -1.1417 -0.3122 -0.3363 + 167ILE HB13506 7.380 8.092 6.266 -0.8386 -0.7826 -0.7543 + 167ILE CG213507 7.422 8.094 6.057 1.1615 0.5224 0.1986 + 167ILE HG2113508 7.448 7.986 6.062 0.0921 0.2759 0.7561 + 167ILE HG2213509 7.513 8.157 6.059 0.0256 2.2118 0.6608 + 167ILE HG2313510 7.378 8.109 5.955 -1.3013 -0.9426 0.9544 + 167ILE CG113511 7.316 8.297 6.200 -0.3147 0.5207 -0.2579 + 167ILE HG1113512 7.222 8.314 6.256 -0.3448 -0.0665 -0.1169 + 167ILE HG1213513 7.314 8.335 6.096 1.6353 0.1291 -0.4869 + 167ILE CD13514 7.444 8.346 6.262 0.1360 0.5630 -0.0324 + 167ILE HD113515 7.430 8.453 6.291 -0.4633 0.3524 0.4849 + 167ILE HD213516 7.522 8.331 6.184 0.0997 3.5103 -0.7834 + 167ILE HD313517 7.455 8.295 6.360 -3.6342 4.3266 2.7006 + 167ILE C13518 7.205 7.928 6.118 0.1087 0.2555 0.7222 + 167ILE O13519 7.173 7.904 6.001 0.3165 -0.0765 0.1736 + 168ILE N13520 7.248 7.826 6.200 -0.1739 0.0548 0.3718 + 168ILE HN13521 7.270 7.842 6.295 0.9908 -1.3885 0.3948 + 168ILE CA13522 7.288 7.700 6.138 0.3038 0.2646 0.4815 + 168ILE HA13523 7.318 7.714 6.035 -0.7969 -0.4651 0.0312 + 168ILE CB13524 7.407 7.631 6.195 0.4482 -0.8826 -0.1735 + 168ILE HB13525 7.487 7.708 6.199 1.1840 -1.6630 0.4903 + 168ILE CG213526 7.400 7.598 6.346 1.3496 1.1258 -0.2021 + 168ILE HG2113527 7.369 7.690 6.402 -2.1041 0.9952 -1.6626 + 168ILE HG2213528 7.495 7.561 6.391 0.7888 1.4168 1.2918 + 168ILE HG2313529 7.310 7.534 6.361 2.2810 0.0418 1.0345 + 168ILE CG113530 7.459 7.511 6.109 -0.1750 0.5783 0.3599 + 168ILE HG1113531 7.489 7.552 6.010 1.3888 2.4138 1.5090 + 168ILE HG1213532 7.376 7.437 6.110 -0.5886 0.8910 4.2855 + 168ILE CD13533 7.591 7.448 6.153 -0.2835 -0.0030 -0.3899 + 168ILE HD113534 7.625 7.357 6.098 0.2417 1.5736 -2.8254 + 168ILE HD213535 7.578 7.413 6.257 -2.0515 2.1167 0.1728 + 168ILE HD313536 7.681 7.511 6.162 1.8191 -2.8633 0.1100 + 168ILE C13537 7.162 7.608 6.133 -0.9844 -0.4875 1.1405 + 168ILE O13538 7.136 7.533 6.039 -0.8392 0.7597 0.0221 + 169GLY N13539 7.065 7.625 6.226 0.1749 -0.5706 0.3786 + 169GLY HN13540 7.071 7.697 6.294 -1.5572 0.9629 -0.9790 + 169GLY CA13541 6.940 7.562 6.215 0.7643 0.2973 0.3391 + 169GLY HA113542 6.881 7.588 6.302 1.4276 -1.4792 1.3826 + 169GLY HA213543 6.968 7.457 6.214 1.9211 0.5962 -0.2878 + 169GLY C13544 6.858 7.592 6.090 0.1142 0.4449 0.4547 + 169GLY O13545 6.825 7.501 6.016 -0.0225 0.5192 0.1319 + 170THR N13546 6.840 7.721 6.057 -0.2157 0.3178 0.5120 + 170THR HN13547 6.857 7.797 6.118 0.6363 0.5001 0.0725 + 170THR CA13548 6.770 7.760 5.926 0.0269 0.1298 -0.0329 + 170THR HA13549 6.678 7.704 5.933 -1.0316 1.8664 0.5478 + 170THR CB13550 6.754 7.910 5.930 0.4219 -0.6886 -0.9975 + 170THR HB13551 6.851 7.957 5.902 -0.5917 1.4130 -1.2002 + 170THR OG113552 6.718 7.965 6.060 -0.5961 0.1686 0.4486 + 170THR HG113553 6.801 7.982 6.107 -0.4251 -0.7040 0.4891 + 170THR CG213554 6.653 7.949 5.827 -0.2425 -0.5818 -0.8320 + 170THR HG2113555 6.562 7.890 5.853 0.1542 0.4600 3.7479 + 170THR HG2213556 6.684 7.909 5.728 1.0576 0.2072 -0.7674 + 170THR HG2313557 6.633 8.058 5.833 -1.4869 -0.8469 0.2881 + 170THR C13558 6.860 7.719 5.809 0.8829 -0.6144 -0.5957 + 170THR O13559 6.803 7.696 5.703 -0.4401 -0.9179 0.1290 + 171PHE N13560 6.996 7.720 5.820 0.5279 -0.3626 -0.1337 + 171PHE HN13561 7.037 7.729 5.911 -0.1496 0.4359 0.1082 + 171PHE CA13562 7.078 7.701 5.711 -0.0817 -0.6031 0.2128 + 171PHE HA13563 7.054 7.766 5.628 1.4288 1.1260 1.0652 + 171PHE CB13564 7.228 7.722 5.755 0.4629 0.5787 0.4634 + 171PHE HB113565 7.245 7.684 5.858 2.9998 0.9677 0.2406 + 171PHE HB213566 7.245 7.830 5.777 -0.2229 0.5249 1.3276 + 171PHE CG13567 7.334 7.661 5.664 0.6968 -0.3759 0.8304 + 171PHE CD113568 7.387 7.743 5.558 0.3279 0.3144 -0.1180 + 171PHE HD113569 7.345 7.842 5.546 0.4054 0.3578 -0.0316 + 171PHE CE113570 7.489 7.701 5.474 -0.2090 -0.4049 0.2261 + 171PHE HE113571 7.522 7.763 5.392 1.2076 1.4572 2.0921 + 171PHE CZ13572 7.541 7.566 5.491 0.1323 -0.7120 -0.0795 + 171PHE HZ13573 7.607 7.540 5.410 1.0031 -0.4052 0.5072 + 171PHE CD213574 7.390 7.536 5.680 -0.0373 0.4493 -0.2452 + 171PHE HD213575 7.370 7.480 5.770 -0.8475 -1.4422 -1.5282 + 171PHE CE213576 7.489 7.488 5.592 0.0278 -0.0265 -0.5107 + 171PHE HE213577 7.541 7.396 5.612 -0.5191 -0.0069 1.1073 + 171PHE C13578 7.063 7.554 5.659 -0.2642 0.2751 0.4248 + 171PHE O13579 7.053 7.523 5.540 0.4458 0.0372 0.8175 + 172VAL N13580 7.056 7.455 5.756 -0.3881 -0.4684 -0.2390 + 172VAL HN13581 7.049 7.480 5.852 0.0933 0.2219 -0.3712 + 172VAL CA13582 7.031 7.321 5.723 0.1449 0.1312 0.1701 + 172VAL HA13583 7.109 7.285 5.657 -0.3859 -1.9258 0.5940 + 172VAL CB13584 7.040 7.226 5.843 -0.1023 0.6216 -0.6131 + 172VAL HB13585 6.988 7.264 5.933 0.1453 0.6778 -0.4917 + 172VAL CG113586 6.980 7.083 5.818 -0.1187 -0.0964 -0.4845 + 172VAL HG1113587 6.873 7.081 5.787 -0.2847 1.5844 -0.1369 + 172VAL HG1213588 7.004 7.021 5.907 0.5580 0.0885 -0.5310 + 172VAL HG1313589 7.037 7.032 5.738 -2.2728 -0.9204 -1.5808 + 172VAL CG213590 7.190 7.222 5.887 0.8739 0.4491 -0.1657 + 172VAL HG2113591 7.224 7.319 5.931 2.3728 1.0815 -2.5607 + 172VAL HG2213592 7.246 7.201 5.794 0.1516 -0.4288 -0.4215 + 172VAL HG2313593 7.208 7.143 5.963 0.8310 0.8212 0.2367 + 172VAL C13594 6.900 7.295 5.650 0.4048 0.9104 0.2577 + 172VAL O13595 6.895 7.233 5.543 1.0496 -0.0376 0.1346 + 173LEU N13596 6.791 7.360 5.698 0.2043 -0.3343 0.4241 + 173LEU HN13597 6.799 7.390 5.792 0.0512 -1.7238 0.9135 + 173LEU CA13598 6.661 7.372 5.634 -0.1858 0.0876 -0.0567 + 173LEU HA13599 6.635 7.268 5.621 -1.5550 0.3669 0.3187 + 173LEU CB13600 6.565 7.446 5.730 -0.6943 -0.2892 0.4890 + 173LEU HB113601 6.610 7.546 5.751 -0.2921 -0.0099 -1.5042 + 173LEU HB213602 6.563 7.395 5.828 -0.4531 -0.1774 0.5557 + 173LEU CG13603 6.424 7.470 5.678 0.5747 0.4367 0.6874 + 173LEU HG13604 6.431 7.532 5.586 -1.4270 1.7495 1.3440 + 173LEU CD113605 6.352 7.344 5.639 -0.4641 -0.3261 -0.2509 + 173LEU HD1113606 6.242 7.360 5.640 -0.1116 2.7114 -0.9373 + 173LEU HD1213607 6.362 7.267 5.718 0.2421 1.9840 2.0441 + 173LEU HD1313608 6.389 7.318 5.537 1.0152 -1.3170 0.5006 + 173LEU CD213609 6.338 7.559 5.765 -0.4036 -0.9985 0.1079 + 173LEU HD2113610 6.230 7.536 5.759 -1.1944 2.1084 0.7359 + 173LEU HD2213611 6.355 7.665 5.733 0.2735 -1.7088 -2.0744 + 173LEU HD2313612 6.370 7.544 5.870 -0.4194 -1.4886 0.0440 + 173LEU C13613 6.662 7.432 5.496 0.1088 1.0980 0.4214 + 173LEU O13614 6.611 7.376 5.403 0.7053 0.3558 -0.6444 + 174VAL N13615 6.720 7.554 5.474 -0.5134 0.0018 -0.2943 + 174VAL HN13616 6.759 7.612 5.545 -2.7707 -0.3474 1.3151 + 174VAL CA13617 6.717 7.623 5.344 -0.4788 0.1021 -0.0412 + 174VAL HA13618 6.619 7.601 5.305 -0.4281 -3.8519 1.6068 + 174VAL CB13619 6.746 7.767 5.356 -0.4685 0.1076 0.6467 + 174VAL HB13620 6.822 7.783 5.435 -1.8469 0.2862 1.9844 + 174VAL CG113621 6.758 7.846 5.224 0.0922 -0.4088 -0.1589 + 174VAL HG1113622 6.724 7.950 5.247 -1.7486 -1.3956 2.0585 + 174VAL HG1213623 6.701 7.792 5.146 2.0756 -1.0751 -1.1940 + 174VAL HG1313624 6.860 7.844 5.180 0.6776 0.2986 1.0954 + 174VAL CG213625 6.618 7.822 5.423 0.0661 0.2410 -0.2643 + 174VAL HG2113626 6.593 7.778 5.522 -0.8573 0.9708 -0.1590 + 174VAL HG2213627 6.527 7.803 5.362 -1.1870 0.2714 1.5298 + 174VAL HG2313628 6.637 7.930 5.439 1.9088 -0.4504 3.2519 + 174VAL C13629 6.812 7.554 5.246 -0.4170 0.2808 -0.7156 + 174VAL O13630 6.791 7.549 5.123 -0.1403 0.1894 -0.1542 + 175TYR N13631 6.921 7.486 5.294 -0.3147 -0.3341 0.7462 + 175TYR HN13632 6.956 7.496 5.387 3.0984 -2.5309 -0.1072 + 175TYR CA13633 7.011 7.395 5.214 -0.3276 -0.5719 0.0373 + 175TYR HA13634 7.043 7.443 5.123 -0.8311 -2.6368 -1.2998 + 175TYR CB13635 7.122 7.337 5.305 -0.0208 0.4447 0.2143 + 175TYR HB113636 7.078 7.275 5.386 -1.7997 1.3886 0.0268 + 175TYR HB213637 7.176 7.425 5.348 0.1890 1.0625 -1.2493 + 175TYR CG13638 7.233 7.257 5.237 0.8016 -0.2900 0.2732 + 175TYR CD113639 7.260 7.265 5.096 0.5388 -0.0382 0.3642 + 175TYR HD113640 7.200 7.331 5.035 -1.5616 -1.7521 0.4631 + 175TYR CE113641 7.367 7.195 5.036 -0.2436 -0.1048 -0.4130 + 175TYR HE113642 7.388 7.206 4.930 1.8334 -2.1499 -0.3093 + 175TYR CZ13643 7.438 7.115 5.123 -0.8329 0.7342 1.0265 + 175TYR OH13644 7.555 7.042 5.075 0.1080 -0.0786 -0.3642 + 175TYR HH13645 7.554 7.052 4.979 2.5311 0.6799 -0.3732 + 175TYR CD213646 7.316 7.181 5.316 -0.0190 0.2706 0.2466 + 175TYR HD213647 7.311 7.182 5.424 -0.4423 -0.4785 0.2419 + 175TYR CE213648 7.417 7.112 5.257 -0.1485 0.0987 -1.0168 + 175TYR HE213649 7.468 7.042 5.321 0.1470 1.4099 0.2474 + 175TYR C13650 6.916 7.286 5.155 0.5668 0.3548 -0.5201 + 175TYR O13651 6.924 7.247 5.038 -0.4690 -0.1463 0.6883 + 176THR N13652 6.826 7.224 5.245 -0.4534 0.4857 -0.3846 + 176THR HN13653 6.830 7.253 5.340 2.6131 0.2026 -0.3316 + 176THR CA13654 6.737 7.115 5.192 -0.2223 -0.2421 0.4791 + 176THR HA13655 6.799 7.046 5.136 -1.3489 0.2181 -1.4564 + 176THR CB13656 6.677 7.027 5.307 0.3420 0.1962 -0.0256 + 176THR HB13657 6.599 7.081 5.365 0.2891 0.9420 -0.7822 + 176THR OG113658 6.766 6.985 5.409 -0.1015 0.4882 1.3235 + 176THR HG113659 6.814 7.060 5.443 -1.8484 1.0369 2.7893 + 176THR CG213660 6.612 6.900 5.247 -0.3222 -0.2621 1.0601 + 176THR HG2113661 6.582 6.831 5.329 0.9655 0.4188 2.1424 + 176THR HG2213662 6.686 6.850 5.180 2.1428 2.0919 1.8439 + 176THR HG2313663 6.512 6.915 5.202 -0.5814 -1.3692 1.2466 + 176THR C13664 6.629 7.166 5.103 -0.0650 0.0216 -0.3996 + 176THR O13665 6.600 7.108 4.998 -0.4178 0.6946 -0.0203 + 177VAL N13666 6.571 7.284 5.142 0.9593 -0.8252 0.5332 + 177VAL HN13667 6.574 7.323 5.234 0.0861 0.6283 -0.0201 + 177VAL CA13668 6.483 7.360 5.048 0.6128 -0.8346 0.1367 + 177VAL HA13669 6.394 7.300 5.036 -0.3982 0.8346 -1.3355 + 177VAL CB13670 6.432 7.493 5.103 0.2371 -0.7473 0.0283 + 177VAL HB13671 6.516 7.558 5.137 -0.5835 0.4002 -0.0746 + 177VAL CG113672 6.343 7.570 5.005 0.5781 -0.0150 0.0772 + 177VAL HG1113673 6.397 7.590 4.910 1.6382 -1.1436 0.4070 + 177VAL HG1213674 6.320 7.673 5.042 -1.5429 -0.0199 -1.1228 + 177VAL HG1313675 6.250 7.518 4.976 0.3274 -0.1359 1.0597 + 177VAL CG213676 6.334 7.463 5.210 0.3753 0.7183 0.4495 + 177VAL HG2113677 6.365 7.376 5.271 -1.8445 -1.8796 -1.8110 + 177VAL HG2213678 6.234 7.430 5.174 -0.7299 1.8512 2.2822 + 177VAL HG2313679 6.323 7.553 5.275 2.3367 1.7351 -0.5333 + 177VAL C13680 6.524 7.375 4.902 0.1630 -0.0866 -0.6007 + 177VAL O13681 6.450 7.333 4.814 -1.1564 0.2171 0.4671 + 178PHE N13682 6.649 7.424 4.877 0.9623 0.0835 -0.3636 + 178PHE HN13683 6.702 7.468 4.948 -0.1548 -0.6171 0.9411 + 178PHE CA13684 6.726 7.420 4.750 0.6161 -0.3808 0.0776 + 178PHE HA13685 6.657 7.471 4.684 0.7550 -0.3415 -0.0366 + 178PHE CB13686 6.857 7.496 4.765 0.7718 0.5958 0.1258 + 178PHE HB113687 6.922 7.469 4.679 2.5892 -0.7892 1.8159 + 178PHE HB213688 6.915 7.467 4.855 -0.3767 -1.3437 0.3100 + 178PHE CG13689 6.834 7.642 4.755 -0.1488 -0.1996 -0.4883 + 178PHE CD113690 6.788 7.692 4.636 -0.2778 -0.1562 -0.0063 + 178PHE HD113691 6.764 7.623 4.556 -0.8813 1.7331 -1.5221 + 178PHE CE113692 6.757 7.826 4.627 -0.5483 0.1599 0.1874 + 178PHE HE113693 6.726 7.854 4.527 0.5183 1.5373 0.2270 + 178PHE CZ13694 6.784 7.907 4.736 -0.4363 0.6180 -0.0798 + 178PHE HZ13695 6.766 8.013 4.734 -1.1248 0.4975 -0.7031 + 178PHE CD213696 6.862 7.720 4.865 0.1456 0.0115 0.1381 + 178PHE HD213697 6.898 7.670 4.953 -1.5036 -2.5020 -0.4973 + 178PHE CE213698 6.842 7.857 4.849 -0.5811 -0.5284 -0.4890 + 178PHE HE213699 6.861 7.919 4.936 -1.5079 0.5362 -1.0239 + 178PHE C13700 6.744 7.285 4.698 0.1415 -0.8131 0.3614 + 178PHE O13701 6.708 7.256 4.584 -0.0780 -0.2759 -0.0271 + 179SER N13702 6.789 7.188 4.777 -0.0296 -0.1420 -0.2889 + 179SER HN13703 6.817 7.193 4.873 -2.6096 -0.8972 0.5886 + 179SER CA13704 6.814 7.057 4.726 -0.4863 -0.5906 0.5032 + 179SER HA13705 6.876 7.067 4.638 -1.1996 1.3260 0.1839 + 179SER CB13706 6.891 6.965 4.833 -0.5777 0.3310 -0.1297 + 179SER HB113707 6.906 6.873 4.774 -1.1118 0.6097 -0.7149 + 179SER HB213708 6.817 6.946 4.915 -0.1871 1.2773 0.4561 + 179SER OG13709 7.010 7.018 4.898 0.2861 -0.3575 -0.2983 + 179SER HG113710 6.987 7.090 4.958 0.3592 -0.0669 -0.6164 + 179SER C13711 6.688 6.981 4.687 0.0087 -0.3299 0.3728 + 179SER O13712 6.697 6.886 4.618 -0.0413 -0.5037 0.3395 + 180ALA N13713 6.571 7.013 4.739 -0.5651 0.3826 -0.4306 + 180ALA HN13714 6.571 7.086 4.807 -0.5905 -0.6567 0.7314 + 180ALA CA13715 6.447 6.948 4.713 0.7017 -0.5079 -0.4357 + 180ALA HA13716 6.454 6.841 4.723 -4.2982 -0.9383 1.6111 + 180ALA CB13717 6.360 6.994 4.824 -0.0537 0.0912 -0.2722 + 180ALA HB113718 6.352 7.104 4.833 -0.5423 0.0096 0.3606 + 180ALA HB213719 6.393 6.952 4.922 0.2276 -1.0764 -0.8469 + 180ALA HB313720 6.258 6.951 4.810 0.0849 -1.2594 2.1696 + 180ALA C13721 6.383 6.993 4.582 0.0178 -0.2178 0.0119 + 180ALA O13722 6.291 6.928 4.528 -0.5079 -0.4340 -0.1103 + 181THR N13723 6.425 7.108 4.530 0.5494 0.4148 0.1276 + 181THR HN13724 6.508 7.150 4.565 1.6271 -0.8765 -0.7823 + 181THR CA13725 6.370 7.160 4.406 -0.0587 0.7894 0.3435 + 181THR HA13726 6.263 7.164 4.423 -0.0613 -0.8602 0.9008 + 181THR CB13727 6.434 7.297 4.365 0.1732 0.0704 0.2220 + 181THR HB13728 6.388 7.318 4.266 0.1154 -4.0242 -0.7867 + 181THR OG113729 6.577 7.296 4.345 0.4752 0.0412 0.1380 + 181THR HG113730 6.615 7.269 4.429 -0.1089 1.5613 0.9237 + 181THR CG213731 6.397 7.400 4.472 0.4013 -0.0573 -0.0416 + 181THR HG2113732 6.291 7.417 4.499 0.5123 0.9524 -0.1922 + 181THR HG2213733 6.441 7.499 4.445 -0.7723 0.9593 1.6121 + 181THR HG2313734 6.447 7.373 4.567 -2.1310 -0.8753 1.1384 + 181THR C13735 6.375 7.073 4.282 1.0303 0.1285 -0.3286 + 181THR O13736 6.467 6.995 4.269 0.5498 0.1080 0.0848 + 182ASP N13737 6.274 7.084 4.190 0.3604 -0.0452 0.2272 + 182ASP HN13738 6.187 7.128 4.212 -0.0548 -0.4588 -0.5317 + 182ASP CA13739 6.290 7.031 4.059 0.2266 0.0056 -0.6668 + 182ASP HA13740 6.369 6.957 4.063 -1.5467 -2.0615 -1.3863 + 182ASP CB13741 6.151 6.954 4.043 0.3371 -0.1834 -0.3236 + 182ASP HB113742 6.067 7.024 4.062 0.9306 -0.0707 2.2591 + 182ASP HB213743 6.153 6.872 4.118 2.1723 0.4810 0.4215 + 182ASP CG13744 6.144 6.886 3.912 -0.4765 -0.4260 0.0782 + 182ASP OD113745 6.053 6.801 3.891 0.2739 -0.1856 0.1749 + 182ASP OD213746 6.235 6.902 3.825 -0.4525 -0.4938 -0.3887 + 182ASP C13747 6.303 7.152 3.958 0.0815 0.1908 0.2112 + 182ASP O13748 6.214 7.230 3.954 0.6254 -0.1977 0.1377 + 183PRO N13749 6.407 7.166 3.881 -0.6180 0.2474 0.0686 + 183PRO CD13750 6.515 7.066 3.884 0.4377 -0.4958 -0.5539 + 183PRO HD113751 6.469 6.966 3.897 1.2933 -1.0381 -1.5447 + 183PRO HD213752 6.579 7.088 3.973 0.0665 0.8537 -0.5964 + 183PRO CA13753 6.421 7.251 3.767 0.0388 0.5714 -0.1750 + 183PRO HA13754 6.395 7.348 3.808 0.3849 -1.6144 6.1830 + 183PRO CB13755 6.568 7.235 3.725 -0.3951 -0.1994 0.4108 + 183PRO HB113756 6.623 7.306 3.791 0.4834 -0.0380 -0.4785 + 183PRO HB213757 6.576 7.255 3.616 1.5117 0.3931 0.6281 + 183PRO CG13758 6.599 7.089 3.758 -0.2446 0.8095 0.3534 + 183PRO HG113759 6.558 7.017 3.684 0.4796 1.6243 -0.8813 + 183PRO HG213760 6.706 7.065 3.776 -0.3405 -0.2719 -0.3593 + 183PRO C13761 6.337 7.224 3.648 0.0017 0.2299 -0.1354 + 183PRO O13762 6.328 7.309 3.557 -0.1530 0.3427 -0.0824 + 184LYS N13763 6.276 7.107 3.630 0.2099 -0.0628 -0.2545 + 184LYS HN13764 6.284 7.047 3.709 -0.7868 -1.7589 -1.3793 + 184LYS CA13765 6.188 7.084 3.522 0.8852 0.1853 0.3653 + 184LYS HA13766 6.199 7.157 3.443 -1.7480 -1.2007 -1.4340 + 184LYS CB13767 6.215 6.944 3.456 -0.4310 0.4364 1.0320 + 184LYS HB113768 6.135 6.921 3.382 0.7382 -0.3814 -0.0171 + 184LYS HB213769 6.211 6.876 3.543 -4.1625 0.6187 1.1866 + 184LYS CG13770 6.353 6.944 3.384 0.3128 0.1362 0.1479 + 184LYS HG113771 6.430 6.954 3.464 0.3982 -1.0656 0.2362 + 184LYS HG213772 6.361 7.034 3.319 -2.5803 -1.0165 -2.0420 + 184LYS CD13773 6.382 6.818 3.309 -0.3452 -0.0010 -0.4656 + 184LYS HD113774 6.344 6.727 3.360 -0.9492 -0.2177 -1.2898 + 184LYS HD213775 6.491 6.801 3.293 -0.4605 -1.3246 0.0023 + 184LYS CE13776 6.303 6.825 3.178 0.5413 -0.4684 0.4302 + 184LYS HE113777 6.337 6.919 3.129 -0.1004 -0.0230 0.8275 + 184LYS HE213778 6.193 6.822 3.191 0.0549 -2.3743 -2.8564 + 184LYS NZ13779 6.340 6.719 3.092 -0.6333 0.6878 0.2244 + 184LYS HZ113780 6.377 6.638 3.145 -2.2880 -0.4792 -0.3126 + 184LYS HZ213781 6.412 6.756 3.027 -0.8740 2.6657 1.0405 + 184LYS HZ313782 6.262 6.678 3.036 -0.0925 0.8378 -0.6568 + 184LYS C13783 6.042 7.089 3.555 -0.8622 -0.3520 -0.1803 + 184LYS O13784 5.962 7.058 3.465 1.2479 0.1198 -0.4975 + 185ARG N13785 6.002 7.129 3.676 -0.2428 -0.2892 -0.1580 + 185ARG HN13786 6.075 7.143 3.742 -0.5699 -1.0243 0.3777 + 185ARG CA13787 5.859 7.145 3.722 -0.5972 -0.2018 -0.0883 + 185ARG HA13788 5.806 7.159 3.629 0.7452 0.5609 -0.7823 + 185ARG CB13789 5.807 7.017 3.783 0.4751 0.5527 -0.5822 + 185ARG HB113790 5.699 7.035 3.799 -0.0051 -2.7006 0.5317 + 185ARG HB213791 5.868 7.000 3.875 1.0572 -0.4098 -1.1349 + 185ARG CG13792 5.822 6.895 3.692 0.6345 -0.2457 0.4200 + 185ARG HG113793 5.929 6.874 3.674 0.5185 -2.6760 2.1327 + 185ARG HG213794 5.788 6.925 3.591 2.5490 0.1379 -0.1473 + 185ARG CD13795 5.736 6.769 3.728 -0.3253 0.3102 -0.1090 + 185ARG HD113796 5.721 6.711 3.635 1.3471 -0.7125 0.2260 + 185ARG HD213797 5.637 6.776 3.779 -1.1288 -0.9912 -1.4088 + 185ARG NE13798 5.816 6.681 3.820 -0.8312 0.1403 -0.0312 + 185ARG HE13799 5.905 6.717 3.847 0.6992 -2.3649 -1.3420 + 185ARG CZ13800 5.794 6.547 3.836 0.3850 -0.2520 -0.5932 + 185ARG NH113801 5.698 6.487 3.773 0.1242 0.8177 -0.0784 + 185ARG HH1113802 5.635 6.548 3.726 0.7959 -0.7440 -3.2543 + 185ARG HH1213803 5.660 6.396 3.793 -1.2793 0.7142 -2.8174 + 185ARG NH213804 5.873 6.480 3.910 0.4029 0.0646 0.2585 + 185ARG HH2113805 5.857 6.382 3.922 -0.7968 -0.1547 -2.3615 + 185ARG HH2213806 5.951 6.520 3.957 2.2962 -1.3763 -1.4654 + 185ARG C13807 5.843 7.267 3.811 0.0074 -0.5951 -0.2847 + 185ARG O13808 5.920 7.285 3.905 -0.3665 0.1337 -0.1205 + 186SER N13809 5.744 7.359 3.780 -0.5414 -0.4873 0.2536 + 186SER HN13810 5.687 7.346 3.700 -0.7053 1.2266 0.0513 + 186SER CA13811 5.728 7.485 3.842 0.3452 -0.2038 0.0433 + 186SER HA13812 5.799 7.484 3.923 -1.3065 -2.3191 1.5653 + 186SER CB13813 5.754 7.610 3.749 -0.2601 0.3983 -0.5198 + 186SER HB113814 5.747 7.710 3.797 1.0629 2.1228 -3.6225 + 186SER HB213815 5.669 7.608 3.677 1.4549 -0.3279 -2.6193 + 186SER OG13816 5.872 7.595 3.671 -0.0084 0.3933 -0.5257 + 186SER HG113817 5.950 7.594 3.726 1.6285 -1.4086 -2.6889 + 186SER C13818 5.588 7.499 3.902 0.0681 0.2035 0.1729 + 186SER O13819 5.490 7.447 3.852 0.1153 0.3978 -0.8786 + 187ALA N13820 5.575 7.578 4.013 0.2959 1.1432 -0.5354 + 187ALA HN13821 5.655 7.618 4.057 -1.1450 -0.5333 4.1827 + 187ALA CA13822 5.452 7.607 4.080 0.5179 0.1400 -0.3074 + 187ALA HA13823 5.405 7.511 4.098 2.0673 -0.9805 -1.8910 + 187ALA CB13824 5.485 7.675 4.211 -0.3130 -0.2160 -0.5133 + 187ALA HB113825 5.550 7.759 4.179 0.1445 -0.7095 -0.9000 + 187ALA HB213826 5.544 7.606 4.275 -0.0394 0.5522 0.0776 + 187ALA HB313827 5.388 7.702 4.259 0.2553 2.1636 -0.5639 + 187ALA C13828 5.365 7.696 3.983 0.2599 -0.3703 -0.0632 + 187ALA O13829 5.420 7.765 3.898 -0.6149 0.0932 -0.0440 + 188ARG N13830 5.232 7.687 3.977 -0.4210 -0.4005 -0.5737 + 188ARG HN13831 5.203 7.643 4.062 1.3286 0.5767 0.5802 + 188ARG CA13832 5.131 7.760 3.895 0.3999 0.5878 0.2889 + 188ARG HA13833 5.132 7.712 3.798 1.1347 1.4925 -0.1733 + 188ARG CB13834 4.987 7.730 3.934 -0.2055 0.0657 -0.1981 + 188ARG HB113835 4.980 7.741 4.044 -0.1746 1.3985 -0.3205 + 188ARG HB213836 4.967 7.622 3.916 -1.1500 0.3843 -1.0903 + 188ARG CG13837 4.866 7.804 3.868 0.6088 0.3037 -0.2577 + 188ARG HG113838 4.861 7.783 3.759 -1.4270 1.4387 -0.4163 + 188ARG HG213839 4.883 7.912 3.889 1.2264 0.1190 0.2490 + 188ARG CD13840 4.727 7.755 3.915 -0.2314 -0.2982 -0.8096 + 188ARG HD113841 4.722 7.644 3.915 0.8077 -0.5226 3.4246 + 188ARG HD213842 4.653 7.786 3.839 -0.6642 0.1545 -0.2165 + 188ARG NE13843 4.693 7.801 4.051 -0.1097 0.4997 0.5757 + 188ARG HE13844 4.746 7.879 4.084 0.7518 -0.1702 0.8063 + 188ARG CZ13845 4.582 7.768 4.117 0.1777 0.3809 -0.4322 + 188ARG NH113846 4.503 7.670 4.078 -0.1101 -0.3494 -0.2264 + 188ARG HH1113847 4.522 7.627 3.990 1.7057 0.9577 -0.5484 + 188ARG HH1213848 4.422 7.644 4.130 -1.2907 -2.6455 -2.9295 + 188ARG NH213849 4.558 7.836 4.229 -0.9199 0.0334 0.4367 + 188ARG HH2113850 4.622 7.908 4.257 1.7899 -2.8182 2.3240 + 188ARG HH2213851 4.481 7.812 4.288 -0.4056 -1.1410 0.6720 + 188ARG C13852 5.158 7.909 3.883 0.1365 -0.2680 -0.4474 + 188ARG O13853 5.183 7.971 3.990 -0.2679 0.1279 0.3225 + 189ASP N13854 5.151 7.975 3.767 -0.1132 0.2488 0.2055 + 189ASP HN13855 5.154 7.926 3.680 -0.1128 1.1691 -0.3211 + 189ASP CA13856 5.154 8.125 3.762 0.0291 0.4841 -0.6515 + 189ASP HA13857 5.188 8.137 3.660 -2.0388 -0.1043 -1.4540 + 189ASP CB13858 5.021 8.201 3.776 0.0175 -0.3318 -0.1353 + 189ASP HB113859 5.051 8.308 3.783 1.8274 -0.7074 -1.6009 + 189ASP HB213860 4.974 8.163 3.869 0.9699 -1.1978 0.0064 + 189ASP CG13861 4.929 8.187 3.657 -0.1863 -0.2666 -0.1864 + 189ASP OD113862 4.962 8.142 3.544 -0.3273 0.0977 -0.5490 + 189ASP OD213863 4.813 8.228 3.668 0.3056 -0.3513 0.1357 + 189ASP C13864 5.267 8.192 3.842 -0.0290 0.1561 -0.0694 + 189ASP O13865 5.257 8.295 3.909 -0.3490 -0.5813 0.0596 + 190SER N13866 5.387 8.136 3.820 -0.3994 0.0161 -0.4141 + 190SER HN13867 5.396 8.054 3.763 -0.4621 -0.0710 -0.2990 + 190SER CA13868 5.509 8.180 3.885 -0.1515 0.0050 0.1877 + 190SER HA13869 5.531 8.280 3.850 -1.7360 -0.1720 -1.5058 + 190SER CB13870 5.512 8.171 4.040 0.1723 -0.4843 0.5580 + 190SER HB113871 5.432 8.237 4.081 0.8006 -0.4505 1.7739 + 190SER HB213872 5.604 8.215 4.085 0.3355 -0.8379 0.5703 + 190SER OG13873 5.484 8.042 4.085 -0.5376 0.0237 0.5631 + 190SER HG113874 5.405 8.011 4.040 -0.9250 -1.1318 1.9770 + 190SER C13875 5.631 8.098 3.831 0.1029 -0.5632 -0.5574 + 190SER O13876 5.626 7.998 3.768 -0.0040 0.1159 0.3684 + 191HSD N13877 5.753 8.148 3.863 0.2439 0.1605 0.2432 + 191HSD HN13878 5.765 8.239 3.901 1.6036 0.2770 -0.4170 + 191HSD CA13879 5.864 8.075 3.820 -0.8182 0.0698 0.8527 + 191HSD HA13880 5.842 8.010 3.736 -1.4780 -0.5985 1.5365 + 191HSD CB13881 5.975 8.163 3.759 0.5807 0.0687 0.7260 + 191HSD HB113882 6.070 8.110 3.738 -0.9320 -2.6248 0.2110 + 191HSD HB213883 5.992 8.243 3.835 1.1324 -0.0905 0.7701 + 191HSD ND113884 5.857 8.345 3.617 0.6112 0.4950 -0.3478 + 191HSD HD113885 5.804 8.393 3.687 0.0533 -2.1378 1.1526 + 191HSD CG13886 5.932 8.232 3.627 -0.1436 -0.6369 0.5260 + 191HSD CE113887 5.869 8.389 3.487 0.3585 0.2519 -0.3712 + 191HSD HE113888 5.800 8.464 3.450 -0.0635 -0.1500 -0.4157 + 191HSD NE213889 5.957 8.317 3.420 -0.4789 1.0942 0.3140 + 191HSD CD213890 6.003 8.219 3.511 0.2191 -1.1208 -0.4458 + 191HSD HD213891 6.080 8.152 3.473 -0.8324 -1.9073 -1.2617 + 191HSD C13892 5.931 7.991 3.930 -0.0081 0.3064 0.3016 + 191HSD O13893 6.037 7.932 3.917 0.3296 -0.6081 0.2030 + 192ILE N13894 5.874 7.972 4.054 0.2875 0.2549 -0.2498 + 192ILE HN13895 5.784 8.014 4.061 -0.3639 -1.0243 -0.6032 + 192ILE CA13896 5.910 7.889 4.168 -0.5716 -1.0645 -0.0396 + 192ILE HA13897 6.003 7.930 4.206 -0.0612 -0.9923 -1.3350 + 192ILE CB13898 5.805 7.909 4.269 0.5852 -1.2263 -0.4484 + 192ILE HB13899 5.703 7.893 4.227 0.8744 -1.4202 -1.0845 + 192ILE CG213900 5.823 7.810 4.387 0.6073 -0.7543 -0.0045 + 192ILE HG2113901 5.921 7.827 4.435 0.7904 -1.3548 -0.1612 + 192ILE HG2213902 5.823 7.707 4.346 -1.1376 0.1910 -2.6734 + 192ILE HG2313903 5.756 7.834 4.472 0.8423 1.8867 -0.4710 + 192ILE CG113904 5.805 8.063 4.321 -0.1723 0.7367 -0.0852 + 192ILE HG1113905 5.795 8.142 4.244 -2.6396 1.9470 1.3439 + 192ILE HG1213906 5.891 8.085 4.387 -0.7191 1.9422 0.2383 + 192ILE CD13907 5.675 8.081 4.408 0.2503 -0.7427 0.7397 + 192ILE HD113908 5.680 8.165 4.480 -1.1924 -1.4079 1.6670 + 192ILE HD213909 5.655 7.994 4.474 0.1942 -1.8309 -0.6598 + 192ILE HD313910 5.590 8.098 4.338 -0.4466 1.6776 2.0374 + 192ILE C13911 5.920 7.734 4.131 0.1321 0.2092 0.3190 + 192ILE O13912 5.815 7.670 4.103 -0.1999 -0.7826 0.3288 + 193PRO N13913 6.038 7.674 4.134 -0.1666 0.0645 0.1878 + 193PRO CD13914 6.161 7.734 4.159 -0.5985 -0.0795 -0.3765 + 193PRO HD113915 6.170 7.774 4.263 -0.4423 -2.4317 0.5843 + 193PRO HD213916 6.175 7.818 4.087 2.2063 1.4506 1.7174 + 193PRO CA13917 6.045 7.523 4.138 0.4591 -0.2486 -0.3584 + 193PRO HA13918 6.006 7.493 4.042 -1.9435 -1.2510 0.8418 + 193PRO CB13919 6.195 7.498 4.172 0.3799 -0.1448 0.0098 + 193PRO HB113920 6.237 7.407 4.124 -1.9931 -1.2623 -0.0887 + 193PRO HB213921 6.201 7.508 4.282 -2.2388 -0.9235 0.3022 + 193PRO CG13922 6.267 7.622 4.124 0.0825 -0.1235 0.1321 + 193PRO HG113923 6.357 7.651 4.182 0.5524 0.0466 -0.6540 + 193PRO HG213924 6.287 7.637 4.015 0.9587 1.4518 0.4750 + 193PRO C13925 5.953 7.450 4.226 -0.3960 0.1416 -0.1782 + 193PRO O13926 5.931 7.485 4.340 -0.2793 0.0961 0.2787 + 194VAL N13927 5.894 7.336 4.181 -0.5336 0.6806 0.4956 + 194VAL HN13928 5.912 7.310 4.086 -0.7001 1.5706 0.2052 + 194VAL CA13929 5.831 7.243 4.264 0.5159 0.2077 0.0206 + 194VAL HA13930 5.751 7.286 4.322 -1.4361 -1.2920 -1.4267 + 194VAL CB13931 5.764 7.128 4.176 -0.8354 -0.4565 -0.6246 + 194VAL HB13932 5.841 7.107 4.099 0.5385 0.5229 0.4140 + 194VAL CG113933 5.747 6.989 4.250 -0.2458 0.2298 -0.3734 + 194VAL HG1113934 5.691 6.925 4.179 -1.2545 2.1635 -1.3944 + 194VAL HG1213935 5.679 6.999 4.338 0.2102 2.3703 -0.1929 + 194VAL HG1313936 5.844 6.941 4.277 -0.8913 0.0866 1.9225 + 194VAL CG213937 5.630 7.174 4.122 -0.1831 0.2594 0.0234 + 194VAL HG2113938 5.597 7.115 4.034 0.6801 -1.5517 0.8549 + 194VAL HG2213939 5.647 7.275 4.078 0.4063 -0.9505 -2.7249 + 194VAL HG2313940 5.541 7.178 4.189 -0.2707 2.8255 -0.1346 + 194VAL C13941 5.921 7.187 4.373 -0.4925 0.6186 -0.6192 + 194VAL O13942 6.034 7.155 4.338 0.0496 0.1821 -0.0195 + 195LEU N13943 5.878 7.179 4.498 0.2043 -0.2724 -0.3652 + 195LEU HN13944 5.788 7.215 4.524 0.5280 0.8079 -0.7095 + 195LEU CA13945 5.952 7.124 4.614 0.6405 -0.1010 -0.6564 + 195LEU HA13946 6.054 7.126 4.579 1.6994 -4.9285 1.2269 + 195LEU CB13947 5.934 7.199 4.743 -0.0633 -0.0321 0.1207 + 195LEU HB113948 5.988 7.155 4.829 -0.8847 -1.5592 -0.1011 + 195LEU HB213949 5.827 7.176 4.765 -0.0697 -0.3155 -0.1919 + 195LEU CG13950 5.963 7.352 4.735 0.4489 0.9975 0.4389 + 195LEU HG13951 5.896 7.401 4.661 2.2328 3.3199 0.2218 + 195LEU CD113952 5.950 7.425 4.873 -0.1359 0.2589 -0.4284 + 195LEU HD1113953 5.846 7.412 4.909 0.1887 -3.5950 -0.4601 + 195LEU HD1213954 5.961 7.534 4.854 -0.2287 0.0718 -1.6024 + 195LEU HD1313955 6.014 7.382 4.953 -0.9665 -0.2240 -0.0084 + 195LEU CD213956 6.097 7.377 4.675 0.4787 -0.0251 -0.1395 + 195LEU HD2113957 6.123 7.484 4.690 -1.8887 0.6891 -0.6874 + 195LEU HD2213958 6.087 7.371 4.565 0.2765 3.0477 -0.3744 + 195LEU HD2313959 6.180 7.316 4.718 -0.6553 -0.6779 1.2114 + 195LEU C13960 5.920 6.979 4.655 -0.0141 0.3435 0.4872 + 195LEU O13961 5.806 6.945 4.673 -0.3255 0.3004 -0.0399 + 196ALA N13962 6.019 6.894 4.673 -0.1397 0.2305 0.8904 + 196ALA HN13963 6.105 6.918 4.629 -0.8611 0.1464 -0.6602 + 196ALA CA13964 6.007 6.765 4.735 -0.1799 0.4724 0.2078 + 196ALA HA13965 5.928 6.709 4.687 2.0423 -2.4581 -0.3534 + 196ALA CB13966 6.132 6.683 4.712 -0.7659 0.0021 -0.4415 + 196ALA HB113967 6.166 6.661 4.608 2.4712 -2.0801 0.8825 + 196ALA HB213968 6.101 6.585 4.755 0.5100 -0.8104 -1.2855 + 196ALA HB313969 6.215 6.722 4.775 -0.1637 -1.5326 -0.2408 + 196ALA C13970 5.983 6.780 4.884 -0.3619 -0.1145 -0.2354 + 196ALA O13971 6.064 6.825 4.965 -0.3950 0.0832 -0.1559 + 197PRO N13972 5.865 6.742 4.938 -0.0924 -0.4154 0.3832 + 197PRO CD13973 5.743 6.699 4.864 -0.7781 0.0967 0.5127 + 197PRO HD113974 5.773 6.633 4.779 0.5044 2.7574 -1.2204 + 197PRO HD213975 5.693 6.784 4.813 -0.4013 0.4723 0.7580 + 197PRO CA13976 5.831 6.766 5.076 0.3235 -0.2821 0.1155 + 197PRO HA13977 5.855 6.870 5.095 0.0586 0.5271 -3.2999 + 197PRO CB13978 5.675 6.749 5.070 -0.1037 -0.4687 -0.5550 + 197PRO HB113979 5.628 6.845 5.039 -0.6282 -0.9330 -1.2290 + 197PRO HB213980 5.640 6.727 5.173 1.6304 0.2467 0.2231 + 197PRO CG13981 5.652 6.641 4.968 -0.5927 0.6084 0.3258 + 197PRO HG113982 5.687 6.544 5.009 -0.3953 0.0999 -0.9996 + 197PRO HG213983 5.549 6.623 4.930 -0.4195 -2.5073 1.0547 + 197PRO C13984 5.892 6.686 5.181 -0.4476 0.3094 1.2125 + 197PRO O13985 5.929 6.747 5.276 0.3288 -0.4081 0.3889 + 198LEU N13986 5.913 6.557 5.159 0.6528 -0.2798 -0.1557 + 198LEU HN13987 5.896 6.528 5.065 -0.7206 0.6587 -0.2253 + 198LEU CA13988 5.968 6.459 5.253 -0.5233 -0.4144 0.6827 + 198LEU HA13989 5.911 6.470 5.344 -0.0738 0.8992 0.8306 + 198LEU CB13990 5.955 6.317 5.203 0.0448 0.2285 1.1525 + 198LEU HB113991 6.025 6.309 5.117 1.5394 -0.7715 2.3955 + 198LEU HB213992 5.854 6.298 5.162 0.5342 1.4528 -0.7356 + 198LEU CG13993 5.990 6.197 5.301 -0.1978 -0.4298 0.3170 + 198LEU HG13994 6.085 6.226 5.351 -0.2772 -0.4065 0.4538 + 198LEU CD113995 5.885 6.164 5.401 0.0937 0.6013 0.0044 + 198LEU HD1113996 5.848 6.248 5.463 -2.3419 -0.3275 -0.0762 + 198LEU HD1213997 5.920 6.083 5.468 0.8526 -0.1493 -1.2359 + 198LEU HD1313998 5.795 6.118 5.356 -0.6414 1.5846 0.4410 + 198LEU CD213999 6.024 6.078 5.217 0.2056 0.5662 0.0882 + 198LEU HD2114000 6.057 5.993 5.280 -1.8274 -0.6078 -0.3399 + 198LEU HD2214001 6.096 6.097 5.135 -1.6051 1.1512 -1.4423 + 198LEU HD2314002 5.926 6.046 5.175 0.3728 -0.6249 0.5509 + 198LEU C14003 6.104 6.495 5.301 1.5244 -0.0484 -1.0806 + 198LEU O14004 6.116 6.495 5.424 0.3178 0.2821 0.1817 + 199PRO N14005 6.206 6.531 5.230 -0.4785 0.5886 0.5640 + 199PRO CD14006 6.204 6.535 5.084 -0.4443 0.4884 0.7215 + 199PRO HD114007 6.163 6.630 5.043 -3.3234 -0.5145 1.0614 + 199PRO HD214008 6.140 6.454 5.045 -2.5313 2.9035 -1.2613 + 199PRO CA14009 6.334 6.576 5.281 0.1674 -0.3168 -0.0581 + 199PRO HA14010 6.374 6.506 5.353 -0.3598 -0.1230 0.4315 + 199PRO CB14011 6.423 6.596 5.153 -0.3039 -0.3203 0.0648 + 199PRO HB114012 6.532 6.582 5.162 -0.0381 1.7410 0.5012 + 199PRO HB214013 6.419 6.702 5.119 1.5588 -0.7450 -1.6420 + 199PRO CG14014 6.351 6.506 5.051 0.2091 -0.9433 0.0425 + 199PRO HG114015 6.372 6.527 4.944 -0.7887 -1.1848 -0.2028 + 199PRO HG214016 6.368 6.397 5.059 4.7371 -0.3202 3.1307 + 199PRO C14017 6.314 6.711 5.355 0.2741 -0.1771 -0.1016 + 199PRO O14018 6.389 6.735 5.445 0.4824 -0.0660 -0.1043 + 200ILE N14019 6.225 6.803 5.320 0.5016 -0.3999 -0.4114 + 200ILE HN14020 6.161 6.785 5.245 -0.2820 1.2882 -0.1728 + 200ILE CA14021 6.210 6.933 5.382 0.3029 0.2032 0.5014 + 200ILE HA14022 6.312 6.963 5.402 0.6118 0.4430 -1.3227 + 200ILE CB14023 6.147 7.039 5.299 -0.4689 -0.1556 -0.2526 + 200ILE HB14024 6.042 7.011 5.279 0.0674 -2.2974 -0.3282 + 200ILE CG214025 6.138 7.178 5.372 0.1150 -0.5742 0.7798 + 200ILE HG2114026 6.239 7.224 5.381 -0.2001 0.1244 0.8229 + 200ILE HG2214027 6.083 7.168 5.468 -0.2039 -0.1303 0.6447 + 200ILE HG2314028 6.078 7.253 5.316 0.0071 -1.5257 -0.4002 + 200ILE CG114029 6.217 7.060 5.165 0.0532 -0.0705 -0.2565 + 200ILE HG1114030 6.246 6.969 5.109 2.6696 2.9111 -4.3890 + 200ILE HG1214031 6.311 7.118 5.179 -1.1936 1.6113 1.9420 + 200ILE CD14032 6.135 7.130 5.058 0.7043 -0.2464 0.0437 + 200ILE HD114033 6.092 7.228 5.089 -0.5536 -0.3792 -1.1765 + 200ILE HD214034 6.050 7.061 5.037 -0.8752 1.9312 -1.1492 + 200ILE HD314035 6.192 7.145 4.964 2.5521 2.3497 1.4330 + 200ILE C14036 6.151 6.920 5.522 -0.2658 -0.0342 -0.5281 + 200ILE O14037 6.205 6.979 5.620 -0.3302 -0.3191 -0.5679 + 201GLY N14038 6.055 6.828 5.538 0.7758 0.9927 0.2199 + 201GLY HN14039 6.028 6.762 5.468 -0.8567 0.8546 0.9219 + 201GLY CA14040 5.993 6.816 5.677 0.4413 0.5134 0.6179 + 201GLY HA114041 5.907 6.752 5.667 2.1854 -1.8401 -0.2843 + 201GLY HA214042 5.985 6.915 5.719 0.1957 0.3653 0.9260 + 201GLY C14043 6.082 6.737 5.773 -0.3981 -0.3661 0.1461 + 201GLY O14044 6.086 6.762 5.895 -0.2309 0.0094 0.6609 + 202PHE N14045 6.159 6.643 5.723 0.0287 -0.1079 0.0429 + 202PHE HN14046 6.149 6.616 5.627 -2.1482 0.1538 0.1564 + 202PHE CA14047 6.266 6.568 5.794 0.0810 0.4539 0.0977 + 202PHE HA14048 6.229 6.523 5.885 2.1970 0.3180 0.9303 + 202PHE CB14049 6.308 6.447 5.706 -0.2551 -0.1713 0.2668 + 202PHE HB114050 6.417 6.428 5.715 0.0575 0.1112 -2.3164 + 202PHE HB214051 6.285 6.461 5.598 0.5286 0.8056 0.2059 + 202PHE CG14052 6.245 6.322 5.757 0.0705 0.1588 0.3105 + 202PHE CD114053 6.135 6.271 5.683 -0.1997 0.0359 0.1098 + 202PHE HD114054 6.098 6.328 5.600 -1.9122 0.6660 1.2612 + 202PHE CE114055 6.102 6.140 5.695 -0.4860 0.8649 -0.0340 + 202PHE HE114056 6.030 6.090 5.632 -0.7910 -1.6524 2.1373 + 202PHE CZ14057 6.149 6.061 5.803 0.1109 0.6760 -0.2068 + 202PHE HZ14058 6.121 5.957 5.808 0.3990 0.5718 -0.7273 + 202PHE CD214059 6.297 6.247 5.865 0.1874 -0.4131 -0.6121 + 202PHE HD214060 6.369 6.296 5.929 -1.3385 0.0181 0.8696 + 202PHE CE214061 6.238 6.120 5.888 -1.0459 -0.3100 0.4156 + 202PHE HE214062 6.280 6.076 5.977 -0.7385 1.8715 1.4101 + 202PHE C14063 6.378 6.659 5.838 -0.0176 -0.6550 0.0218 + 202PHE O14064 6.426 6.653 5.956 0.0345 -0.1422 0.2084 + 203ALA N14065 6.419 6.759 5.757 -0.2682 -0.3231 -0.1835 + 203ALA HN14066 6.372 6.769 5.669 -0.9982 -1.0208 0.1106 + 203ALA CA14067 6.515 6.858 5.798 0.1695 0.1348 -0.1428 + 203ALA HA14068 6.592 6.789 5.828 -0.3692 -0.8631 -0.9893 + 203ALA CB14069 6.563 6.943 5.676 -0.1457 0.2582 -0.0616 + 203ALA HB114070 6.646 7.013 5.699 -0.8638 0.9959 0.3331 + 203ALA HB214071 6.479 6.999 5.630 0.7077 2.0746 0.4678 + 203ALA HB314072 6.605 6.869 5.604 -1.1131 -0.6755 0.3195 + 203ALA C14073 6.470 6.957 5.912 -0.4138 0.7494 0.9155 + 203ALA O14074 6.548 6.989 5.996 0.1110 0.3545 -0.5049 + 204VAL N14075 6.344 6.996 5.906 -0.2303 -0.5643 -0.1265 + 204VAL HN14076 6.289 6.966 5.828 -2.0157 0.0816 0.8196 + 204VAL CA14077 6.282 7.069 6.022 -0.0688 -0.1225 0.5816 + 204VAL HA14078 6.340 7.159 6.033 -0.4296 0.2275 -0.2663 + 204VAL CB14079 6.140 7.113 5.984 -0.2482 0.3383 -0.0949 + 204VAL HB14080 6.081 7.024 5.952 -3.0008 1.0839 2.4123 + 204VAL CG114081 6.063 7.169 6.111 0.1113 -0.1608 -0.4110 + 204VAL HG1114082 5.956 7.185 6.086 -0.4167 1.5819 2.5428 + 204VAL HG1214083 6.110 7.260 6.152 1.3600 -1.0330 0.1395 + 204VAL HG1314084 6.064 7.098 6.196 -0.2204 -0.2529 -0.4811 + 204VAL CG214085 6.133 7.205 5.862 0.0750 0.1630 0.1732 + 204VAL HG2114086 6.159 7.147 5.771 1.3235 1.6330 -0.4509 + 204VAL HG2214087 6.198 7.295 5.866 -0.0110 0.1975 1.1086 + 204VAL HG2314088 6.030 7.246 5.858 0.3463 0.9436 0.9576 + 204VAL C14089 6.288 6.984 6.155 -0.0529 0.3085 0.3174 + 204VAL O14090 6.338 7.026 6.259 -0.6963 -0.0235 0.5633 + 205PHE N14091 6.251 6.856 6.153 0.2247 -0.3105 -0.0466 + 205PHE HN14092 6.230 6.823 6.061 2.8780 0.0806 -0.8636 + 205PHE CA14093 6.244 6.764 6.263 -0.1309 -0.3778 0.3246 + 205PHE HA14094 6.175 6.807 6.333 -1.4153 -0.1631 -1.0351 + 205PHE CB14095 6.169 6.630 6.228 0.1767 -0.2722 -0.6469 + 205PHE HB114096 6.196 6.615 6.121 -1.0634 -2.8199 -0.6787 + 205PHE HB214097 6.060 6.648 6.241 0.4331 1.0686 -0.1394 + 205PHE CG14098 6.190 6.498 6.293 -0.0789 0.1342 0.0136 + 205PHE CD114099 6.185 6.491 6.431 -0.0156 0.1622 0.0950 + 205PHE HD114100 6.147 6.578 6.484 0.8078 1.5957 -1.5680 + 205PHE CE114101 6.201 6.370 6.499 -0.3954 -0.2067 -0.0788 + 205PHE HE114102 6.192 6.373 6.606 2.7771 0.9642 0.2487 + 205PHE CZ14103 6.233 6.257 6.420 -0.1735 0.3428 -0.1230 + 205PHE HZ14104 6.257 6.161 6.464 -0.7043 -0.1753 -0.9205 + 205PHE CD214105 6.212 6.379 6.219 0.6012 -1.0435 -0.4366 + 205PHE HD214106 6.219 6.387 6.112 -0.2375 -1.8421 -0.5554 + 205PHE CE214107 6.249 6.264 6.278 0.5205 -0.2916 -0.4373 + 205PHE HE214108 6.269 6.177 6.217 2.0562 0.3213 -0.8711 + 205PHE C14109 6.384 6.746 6.326 0.2242 0.0744 1.2181 + 205PHE O14110 6.390 6.751 6.444 0.7027 -0.2930 0.0037 + 206MET N14111 6.495 6.726 6.239 0.1440 -0.5092 0.0599 + 206MET HN14112 6.462 6.704 6.148 -2.2327 4.0100 -0.4949 + 206MET CA14113 6.631 6.721 6.280 0.2257 0.4183 -0.1004 + 206MET HA14114 6.641 6.646 6.358 -1.0587 -0.1031 -0.4173 + 206MET CB14115 6.719 6.688 6.151 -0.2694 -0.4829 -0.4028 + 206MET HB114116 6.827 6.705 6.170 -0.3226 -0.9602 0.3734 + 206MET HB214117 6.691 6.769 6.080 1.2742 1.2960 0.9077 + 206MET CG14118 6.703 6.544 6.086 0.0270 -0.2296 0.4780 + 206MET HG114119 6.751 6.524 5.988 1.7931 -0.4220 1.3489 + 206MET HG214120 6.593 6.533 6.069 -0.2493 -0.5031 2.2878 + 206MET SD14121 6.766 6.427 6.209 0.3535 0.4772 0.2126 + 206MET CE14122 6.603 6.379 6.271 0.3640 0.1367 0.3598 + 206MET HE114123 6.609 6.327 6.369 -3.5140 -1.1035 0.1328 + 206MET HE214124 6.548 6.323 6.192 0.4811 0.2339 0.2087 + 206MET HE314125 6.529 6.458 6.297 1.3688 0.3150 2.9392 + 206MET C14126 6.685 6.845 6.352 0.3994 0.1590 -0.0264 + 206MET O14127 6.755 6.823 6.447 -0.5951 -0.0024 -0.6661 + 207VAL N14128 6.659 6.967 6.294 -0.6449 0.1021 0.8031 + 207VAL HN14129 6.600 6.966 6.213 -3.5205 -0.6743 2.7220 + 207VAL CA14130 6.697 7.083 6.356 -0.7689 -0.1001 0.3286 + 207VAL HA14131 6.798 7.079 6.396 -1.7945 -1.6935 3.0071 + 207VAL CB14132 6.688 7.202 6.263 0.0886 -0.6663 0.1310 + 207VAL HB14133 6.589 7.201 6.212 0.5914 0.9750 -0.9507 + 207VAL CG114134 6.715 7.327 6.338 -0.3008 -0.4552 0.3350 + 207VAL HG1114135 6.713 7.415 6.271 1.3018 -3.1587 -3.5913 + 207VAL HG1214136 6.817 7.327 6.383 -0.7105 1.9692 1.4803 + 207VAL HG1314137 6.656 7.358 6.427 1.3722 -0.6522 1.5801 + 207VAL CG214138 6.798 7.178 6.155 -0.2423 -0.4868 0.5713 + 207VAL HG2114139 6.899 7.174 6.201 -0.0103 -0.1711 0.1061 + 207VAL HG2214140 6.802 7.253 6.073 2.4855 -1.7998 -0.6106 + 207VAL HG2314141 6.793 7.077 6.110 1.9953 -0.3575 -0.1267 + 207VAL C14142 6.623 7.103 6.489 -0.3349 0.1426 0.1677 + 207VAL O14143 6.680 7.142 6.591 -0.4784 0.3056 -0.3068 + 208HSD N14144 6.493 7.068 6.495 -0.3172 -0.0426 -0.4789 + 208HSD HN14145 6.445 7.041 6.412 0.7119 -0.1862 -1.0433 + 208HSD CA14146 6.416 7.073 6.626 -0.1106 0.8762 0.0497 + 208HSD HA14147 6.420 7.172 6.671 -1.0922 1.0384 -0.1740 + 208HSD CB14148 6.270 7.041 6.604 -0.8245 -0.2997 -0.5389 + 208HSD HB114149 6.227 6.992 6.694 -2.6711 1.7130 -0.2416 + 208HSD HB214150 6.251 6.975 6.517 0.8760 -2.8294 0.8768 + 208HSD ND114151 6.085 7.196 6.664 0.6722 -0.5437 -0.5416 + 208HSD HD114152 6.056 7.160 6.753 1.8301 0.8646 0.4629 + 208HSD CG14153 6.190 7.167 6.580 -0.2259 -0.1934 -0.3933 + 208HSD CE114154 6.023 7.303 6.606 0.2370 0.2904 0.0148 + 208HSD HE114155 5.939 7.344 6.663 1.1991 1.7599 0.4473 + 208HSD NE214156 6.072 7.337 6.492 0.6237 0.3684 -0.3488 + 208HSD CD214157 6.176 7.255 6.471 -0.4383 -0.0162 -0.2300 + 208HSD HD214158 6.240 7.263 6.384 -1.8352 -0.2093 -1.2929 + 208HSD C14159 6.484 6.989 6.736 0.0490 0.2782 0.4726 + 208HSD O14160 6.507 7.033 6.846 0.9496 -0.3998 -0.7323 + 209LEU N14161 6.522 6.860 6.700 -0.4111 -0.4292 0.3568 + 209LEU HN14162 6.520 6.841 6.602 -0.5504 0.6694 0.1314 + 209LEU CA14163 6.592 6.777 6.797 -0.5952 -0.2623 0.1646 + 209LEU HA14164 6.525 6.771 6.881 -0.3156 0.2261 0.4296 + 209LEU CB14165 6.629 6.637 6.736 0.5232 -0.2908 -0.2499 + 209LEU HB114166 6.691 6.580 6.809 2.2276 3.4532 1.5375 + 209LEU HB214167 6.691 6.649 6.645 -0.8050 0.3243 -1.1099 + 209LEU CG14168 6.505 6.554 6.699 -0.0556 0.8573 -0.0118 + 209LEU HG14169 6.444 6.615 6.629 -1.8339 0.4059 1.0729 + 209LEU CD114170 6.549 6.425 6.624 0.3957 -0.3194 0.2870 + 209LEU HD1114171 6.599 6.447 6.527 2.4403 -4.1755 0.2886 + 209LEU HD1214172 6.469 6.353 6.595 0.5597 -0.5162 0.3262 + 209LEU HD1314173 6.623 6.363 6.679 -0.6227 -0.7709 1.1770 + 209LEU CD214174 6.420 6.526 6.823 -0.2438 -0.6852 0.1864 + 209LEU HD2114175 6.476 6.468 6.899 -0.1115 -0.0701 0.5590 + 209LEU HD2214176 6.334 6.462 6.794 -1.0158 -0.1792 1.2839 + 209LEU HD2314177 6.385 6.614 6.881 -0.3302 0.4832 -1.5567 + 209LEU C14178 6.722 6.825 6.865 0.3506 0.7203 -0.0483 + 209LEU O14179 6.749 6.812 6.983 -0.3316 -0.0562 0.6265 + 210ALA N14180 6.812 6.884 6.776 0.4263 -0.2544 0.0115 + 210ALA HN14181 6.790 6.884 6.679 -0.7037 -1.1965 0.2448 + 210ALA CA14182 6.930 6.952 6.825 -0.2553 0.2473 -0.0044 + 210ALA HA14183 6.981 6.896 6.903 0.6761 2.1160 0.7850 + 210ALA CB14184 7.013 6.969 6.703 -0.2661 0.3325 -0.4648 + 210ALA HB114185 7.043 6.866 6.672 -1.3226 0.2468 -1.2393 + 210ALA HB214186 7.103 7.032 6.720 -0.2679 -0.4528 3.3943 + 210ALA HB314187 6.943 7.009 6.627 -2.0100 0.9973 1.4082 + 210ALA C14188 6.909 7.087 6.885 -0.1312 0.0202 0.0124 + 210ALA O14189 6.983 7.118 6.980 0.3806 -0.6317 0.3160 + 211THR N14190 6.809 7.175 6.833 0.2976 -0.1587 0.1883 + 211THR HN14191 6.731 7.153 6.774 0.3280 -0.6678 0.3310 + 211THR CA14192 6.813 7.312 6.882 -0.4645 -0.3235 -0.4588 + 211THR HA14193 6.901 7.344 6.935 -1.3789 1.5107 0.0190 + 211THR CB14194 6.799 7.426 6.768 0.2530 -0.1302 0.4395 + 211THR HB14195 6.691 7.452 6.766 0.2587 -0.0168 1.3126 + 211THR OG114196 6.835 7.385 6.639 0.0955 -0.0655 0.0566 + 211THR HG114197 6.777 7.311 6.623 1.3835 -1.3813 1.1248 + 211THR CG214198 6.887 7.544 6.808 0.6019 -0.0374 -0.3967 + 211THR HG2114199 6.994 7.522 6.786 0.5494 1.3286 -2.2402 + 211THR HG2214200 6.867 7.574 6.913 1.4329 0.5450 -0.3917 + 211THR HG2314201 6.863 7.641 6.758 0.3186 -0.5492 -1.2621 + 211THR C14202 6.705 7.333 6.993 0.2241 0.0959 0.4396 + 211THR O14203 6.702 7.436 7.057 0.1748 0.0912 0.3584 + 212ILE N14204 6.616 7.229 7.014 0.0712 0.2003 0.3802 + 212ILE HN14205 6.612 7.157 6.944 -2.6530 -0.6553 1.2732 + 212ILE CA14206 6.532 7.234 7.134 -0.4347 0.6568 0.4959 + 212ILE HA14207 6.475 7.326 7.131 -0.0023 0.9117 -0.6111 + 212ILE CB14208 6.424 7.122 7.128 -0.0947 -0.1748 -0.7977 + 212ILE HB14209 6.477 7.030 7.093 -1.0978 -2.5099 3.2320 + 212ILE CG214210 6.378 7.085 7.265 -0.3764 0.0343 -0.1153 + 212ILE HG2114211 6.466 7.054 7.325 -0.4848 1.2017 0.7010 + 212ILE HG2214212 6.299 7.008 7.272 -0.7475 0.5249 1.6409 + 212ILE HG2314213 6.354 7.171 7.331 1.2638 0.7381 -0.3828 + 212ILE CG114214 6.318 7.176 7.034 -0.7716 0.6858 -0.4685 + 212ILE HG1114215 6.364 7.201 6.937 0.8537 -0.2381 0.0279 + 212ILE HG1214216 6.268 7.260 7.086 -2.6414 -1.6775 1.8482 + 212ILE CD14217 6.207 7.067 7.000 0.4323 0.0041 -0.1338 + 212ILE HD114218 6.142 7.045 7.088 -1.0846 0.7207 -1.0352 + 212ILE HD214219 6.249 6.972 6.962 0.3985 -0.2692 0.4904 + 212ILE HD314220 6.145 7.108 6.918 -0.2990 -0.2145 0.2967 + 212ILE C14221 6.608 7.248 7.274 -0.0607 0.1024 0.2170 + 212ILE O14222 6.578 7.341 7.350 1.0008 0.2883 0.0570 + 213PRO N14223 6.711 7.170 7.304 -0.9378 0.0834 0.1353 + 213PRO CD14224 6.738 7.039 7.245 0.3315 -0.6026 0.1770 + 213PRO HD114225 6.771 7.060 7.141 0.0406 2.5243 0.5973 + 213PRO HD214226 6.645 6.979 7.254 -1.2311 1.6173 -0.3184 + 213PRO CA14227 6.799 7.195 7.425 0.0189 -0.2605 -0.0387 + 213PRO HA14228 6.737 7.226 7.508 -0.9528 -0.1692 -0.7838 + 213PRO CB14229 6.854 7.052 7.458 0.0560 0.0643 -0.0960 + 213PRO HB114230 6.784 6.999 7.525 -2.0130 0.5753 -1.7303 + 213PRO HB214231 6.956 7.063 7.500 0.0012 0.2413 -0.0059 + 213PRO CG14232 6.848 6.978 7.326 -0.6508 -0.1002 1.0852 + 213PRO HG114233 6.950 6.991 7.284 -1.3001 -1.3599 -1.0383 + 213PRO HG214234 6.835 6.868 7.340 0.8045 -0.3109 0.9808 + 213PRO C14235 6.895 7.305 7.397 0.1714 -0.2385 0.3015 + 213PRO O14236 6.996 7.321 7.465 -0.0134 -0.2997 -0.0516 + 214ILE N14237 6.875 7.398 7.304 0.8835 0.0130 -0.1556 + 214ILE HN14238 6.796 7.390 7.243 1.7568 -1.0412 -1.2029 + 214ILE CA14239 6.947 7.530 7.298 0.2411 -0.0105 0.3321 + 214ILE HA14240 7.015 7.534 7.382 -0.6693 -2.5388 1.2760 + 214ILE CB14241 7.044 7.536 7.174 0.1545 -0.0045 0.1463 + 214ILE HB14242 6.983 7.527 7.082 1.2554 -1.0516 -0.5113 + 214ILE CG214243 7.116 7.669 7.175 -0.2445 -0.0385 -0.1378 + 214ILE HG2114244 7.191 7.672 7.257 -0.1347 2.0014 -0.2768 + 214ILE HG2214245 7.045 7.754 7.181 0.6669 0.6624 1.3358 + 214ILE HG2314246 7.164 7.687 7.077 -1.1901 -0.5204 -0.6946 + 214ILE CG114247 7.151 7.417 7.164 -0.4498 0.2902 -0.2507 + 214ILE HG1114248 7.108 7.316 7.179 1.1345 -0.1303 2.0799 + 214ILE HG1214249 7.216 7.419 7.254 -0.2867 0.9409 -0.3755 + 214ILE CD14250 7.236 7.405 7.035 -0.1496 0.1303 -0.4562 + 214ILE HD114251 7.302 7.316 7.035 -2.1468 -1.4102 -0.4049 + 214ILE HD214252 7.288 7.503 7.022 1.7075 -0.7414 -0.0108 + 214ILE HD314253 7.159 7.379 6.960 -2.0798 -2.3400 2.1497 + 214ILE C14254 6.848 7.646 7.317 -1.1423 -0.7043 0.1148 + 214ILE O14255 6.838 7.693 7.432 -0.1708 -0.2384 0.3666 + 215THR N14256 6.783 7.695 7.207 0.2914 -0.3425 0.0528 + 215THR HN14257 6.800 7.662 7.115 1.0055 0.7390 -0.2124 + 215THR CA14258 6.689 7.805 7.194 -0.1120 -0.1415 0.0165 + 215THR HA14259 6.723 7.880 7.263 0.9564 1.5296 -2.2169 + 215THR CB14260 6.679 7.872 7.058 -0.5801 -0.3153 -0.8429 + 215THR HB14261 6.588 7.935 7.049 -0.5663 0.0561 1.1553 + 215THR OG114262 6.683 7.771 6.961 -0.0113 0.6159 -0.1446 + 215THR HG114263 6.671 7.821 6.879 0.2098 1.0811 0.1012 + 215THR CG214264 6.805 7.961 7.036 -0.5281 0.4882 0.7588 + 215THR HG2114265 6.893 7.902 7.069 -1.9683 -0.5203 3.1166 + 215THR HG2214266 6.789 8.052 7.098 0.3026 0.2842 1.2910 + 215THR HG2314267 6.815 7.986 6.928 1.5256 -1.9539 0.3056 + 215THR C14268 6.552 7.761 7.221 0.0492 0.0908 -0.1826 + 215THR O14269 6.468 7.841 7.268 0.0578 0.5362 0.1559 + 216GLY N14270 6.524 7.636 7.185 0.3272 -0.1760 -0.1441 + 216GLY HN14271 6.601 7.575 7.167 -0.2838 -0.4730 -2.0052 + 216GLY CA14272 6.395 7.586 7.171 -0.3713 0.0647 -0.0819 + 216GLY HA114273 6.320 7.658 7.201 -1.0614 0.2529 -2.1537 + 216GLY HA214274 6.379 7.497 7.231 -1.5349 0.0718 -0.3613 + 216GLY C14275 6.360 7.572 7.026 -1.0953 0.0771 0.7347 + 216GLY O14276 6.263 7.501 6.992 0.3996 -0.6395 0.4417 + 217THR N14277 6.445 7.627 6.939 0.1510 -0.1571 -0.1240 + 217THR HN14278 6.527 7.671 6.973 -1.1559 2.8239 -0.4740 + 217THR CA14279 6.431 7.630 6.793 0.0922 -0.0766 0.3722 + 217THR HA14280 6.529 7.660 6.761 -0.3998 2.9704 1.4086 + 217THR CB14281 6.387 7.499 6.722 0.0088 -0.4030 -0.1854 + 217THR HB14282 6.276 7.500 6.722 0.0100 0.5791 0.4798 + 217THR OG114283 6.437 7.388 6.787 -0.1237 0.3152 -0.3860 + 217THR HG114284 6.407 7.382 6.878 0.1340 -2.1124 -0.3892 + 217THR CG214285 6.444 7.483 6.579 -0.0162 0.9348 -0.1363 + 217THR HG2114286 6.551 7.511 6.569 0.4527 -0.9008 -0.5092 + 217THR HG2214287 6.379 7.548 6.517 -0.5521 1.1636 0.6438 + 217THR HG2314288 6.437 7.376 6.550 3.1563 0.3889 0.6808 + 217THR C14289 6.330 7.734 6.743 0.0665 -0.0074 -0.2634 + 217THR O14290 6.213 7.728 6.770 -0.6994 0.1172 -0.0075 + 218GLY N14291 6.381 7.831 6.669 -0.5404 -0.1798 0.4343 + 218GLY HN14292 6.480 7.842 6.659 -0.6850 1.1994 0.2262 + 218GLY CA14293 6.294 7.929 6.598 0.1763 -0.5770 0.3490 + 218GLY HA114294 6.349 8.019 6.572 -2.1348 1.4235 1.9156 + 218GLY HA214295 6.201 7.947 6.650 -0.5790 0.1160 -1.1739 + 218GLY C14296 6.267 7.882 6.465 0.0583 0.1248 0.5678 + 218GLY O14297 6.157 7.837 6.429 0.1680 -0.1134 -0.1393 + 219ILE N14298 6.366 7.915 6.380 -0.4274 0.2824 -0.4895 + 219ILE HN14299 6.449 7.948 6.425 -0.0190 -0.6132 -0.5722 + 219ILE CA14300 6.395 7.892 6.241 -0.5240 -0.5092 0.0613 + 219ILE HA14301 6.480 7.946 6.201 -1.2990 -0.7198 -2.0482 + 219ILE CB14302 6.436 7.744 6.210 -0.4400 0.2007 0.0552 + 219ILE HB14303 6.468 7.733 6.104 3.0957 1.0610 0.8869 + 219ILE CG214304 6.573 7.714 6.289 0.9553 0.3716 0.4001 + 219ILE HG2114305 6.618 7.616 6.263 -0.5763 -0.1807 -0.3037 + 219ILE HG2214306 6.562 7.722 6.399 -0.0293 1.6582 0.2268 + 219ILE HG2314307 6.639 7.797 6.255 0.5379 0.3230 -0.5411 + 219ILE CG114308 6.328 7.645 6.252 -0.3218 -0.5078 -0.2100 + 219ILE HG1114309 6.231 7.689 6.220 -0.3259 0.0058 0.4931 + 219ILE HG1214310 6.333 7.639 6.363 2.4339 0.8079 -0.1811 + 219ILE CD14311 6.354 7.500 6.203 0.4301 -0.6151 0.0015 + 219ILE HD114312 6.460 7.483 6.232 1.2915 3.3458 -0.2341 + 219ILE HD214313 6.345 7.488 6.093 -0.2252 0.7754 -0.1172 + 219ILE HD314314 6.303 7.419 6.259 0.4626 -0.9102 -0.3899 + 219ILE C14315 6.291 7.944 6.144 -0.2306 -0.1605 0.1638 + 219ILE O14316 6.314 7.942 6.025 -0.1649 -0.0204 0.4396 + 220ASN N14317 6.176 7.998 6.198 -0.7609 -0.8079 0.6724 + 220ASN HN14318 6.176 8.007 6.298 -0.0171 2.0011 0.5112 + 220ASN CA14319 6.067 8.064 6.128 0.0171 0.8645 0.4449 + 220ASN HA14320 6.103 8.082 6.028 0.8103 -2.5603 -0.0087 + 220ASN CB14321 5.944 7.971 6.107 0.2783 0.1559 -0.4851 + 220ASN HB114322 5.917 7.933 6.207 0.7815 -0.3145 -0.5240 + 220ASN HB214323 5.977 7.880 6.052 -1.7673 -0.7557 -0.2855 + 220ASN CG14324 5.820 8.025 6.031 0.0411 -0.3623 0.5437 + 220ASN OD114325 5.799 8.146 6.007 -0.4971 -0.1082 -0.4458 + 220ASN ND214326 5.751 7.927 5.979 0.0631 0.2579 -0.2018 + 220ASN HD2114327 5.692 7.945 5.901 0.7190 -4.4275 -2.1163 + 220ASN HD2214328 5.762 7.828 5.990 0.9557 0.4141 0.4566 + 220ASN C14329 6.024 8.190 6.195 0.1475 0.8069 0.3738 + 220ASN O14330 5.952 8.186 6.301 0.2068 -0.0469 0.1522 + 221PRO N14331 6.048 8.307 6.130 -0.0300 -0.3833 -0.2983 + 221PRO CD14332 6.163 8.316 6.044 0.0792 -0.5449 -0.3888 + 221PRO HD114333 6.129 8.287 5.942 -4.7839 0.7341 0.5916 + 221PRO HD214334 6.246 8.246 6.069 -1.1298 -1.8863 0.0542 + 221PRO CA14335 6.003 8.438 6.180 -0.0453 0.1484 -0.0196 + 221PRO HA14336 6.035 8.437 6.283 -1.1085 -0.9133 0.3249 + 221PRO CB14337 6.082 8.539 6.092 -0.3398 0.5248 -0.0845 + 221PRO HB114338 6.106 8.635 6.143 0.5574 -0.1090 0.7215 + 221PRO HB214339 6.017 8.568 6.007 0.5695 0.9342 -0.6581 + 221PRO CG14340 6.211 8.463 6.056 -0.4141 1.0916 1.2028 + 221PRO HG114341 6.256 8.487 5.957 0.8838 1.5587 1.8930 + 221PRO HG214342 6.286 8.467 6.137 0.6898 0.7942 0.2109 + 221PRO C14343 5.857 8.475 6.186 0.5749 -0.4701 -0.5790 + 221PRO O14344 5.812 8.537 6.284 -0.1299 0.1165 -0.3849 + 222ALA N14345 5.767 8.427 6.094 0.4560 0.1433 0.3321 + 222ALA HN14346 5.802 8.368 6.022 -1.6473 -1.1663 0.3062 + 222ALA CA14347 5.628 8.437 6.093 0.6693 0.4980 0.0437 + 222ALA HA14348 5.593 8.539 6.100 0.9076 0.6507 -0.8866 + 222ALA CB14349 5.562 8.387 5.964 0.7747 -0.0544 -0.3813 + 222ALA HB114350 5.586 8.278 5.959 0.4413 -0.1238 -0.4938 + 222ALA HB214351 5.584 8.443 5.870 2.1649 2.3476 1.2680 + 222ALA HB314352 5.451 8.379 5.969 0.6834 0.3506 -1.4481 + 222ALA C14353 5.565 8.368 6.223 0.2321 -0.3729 -0.0310 + 222ALA O14354 5.493 8.424 6.311 0.0026 0.8818 -0.0640 + 223ARG N14355 5.620 8.250 6.252 -0.1658 -0.2342 0.0198 + 223ARG HN14356 5.690 8.219 6.188 1.3937 4.4414 -0.9208 + 223ARG CA14357 5.590 8.169 6.370 -0.7109 0.7134 -0.1619 + 223ARG HA14358 5.484 8.153 6.385 -0.4280 0.6795 2.1976 + 223ARG CB14359 5.657 8.030 6.347 0.1393 0.2216 0.1286 + 223ARG HB114360 5.760 8.052 6.314 0.3592 0.4650 0.9592 + 223ARG HB214361 5.612 7.986 6.255 0.8381 1.1709 -0.6951 + 223ARG CG14362 5.678 7.922 6.454 0.1203 0.1276 0.5171 + 223ARG HG114363 5.718 7.831 6.404 0.6428 -0.2830 1.6606 + 223ARG HG214364 5.585 7.883 6.499 0.6322 -1.0098 0.6122 + 223ARG CD14365 5.769 7.950 6.580 0.3256 0.3118 0.2248 + 223ARG HD114366 5.716 8.015 6.653 -3.2309 -0.1766 -1.7102 + 223ARG HD214367 5.852 8.020 6.556 1.5682 -1.2146 -0.1355 + 223ARG NE14368 5.825 7.820 6.630 0.1819 -0.2632 0.4055 + 223ARG HE14369 5.881 7.762 6.571 0.2609 0.5214 -0.3004 + 223ARG CZ14370 5.834 7.777 6.753 -0.5818 0.2281 0.0956 + 223ARG NH114371 5.791 7.841 6.857 0.4714 0.0187 -0.0079 + 223ARG HH1114372 5.726 7.917 6.848 0.5740 -0.0874 -2.1851 + 223ARG HH1214373 5.799 7.808 6.951 0.4211 1.0014 0.3531 + 223ARG NH214374 5.902 7.660 6.773 0.6679 -0.8987 -0.2819 + 223ARG HH2114375 5.964 7.638 6.697 1.0450 -0.5327 -0.0828 + 223ARG HH2214376 5.921 7.627 6.866 -0.6419 -1.7643 -0.2926 + 223ARG C14377 5.629 8.234 6.503 0.4179 -0.4002 0.1052 + 223ARG O14378 5.558 8.230 6.605 -0.0699 -0.4920 0.0515 + 224SER N14379 5.752 8.287 6.511 -0.1638 -0.2008 0.3845 + 224SER HN14380 5.807 8.280 6.427 -0.9139 -0.7900 -0.0769 + 224SER CA14381 5.795 8.377 6.623 -0.7703 0.2180 -0.3751 + 224SER HA14382 5.782 8.310 6.707 1.0185 0.7984 0.4096 + 224SER CB14383 5.946 8.418 6.615 -0.4474 0.0823 -0.0108 + 224SER HB114384 5.977 8.470 6.708 -2.4040 -0.9136 1.2615 + 224SER HB214385 5.962 8.492 6.533 0.7215 0.6843 0.7311 + 224SER OG14386 6.035 8.311 6.593 -0.1800 0.1622 0.4696 + 224SER HG114387 6.024 8.254 6.669 -1.9287 0.5613 0.5653 + 224SER C14388 5.716 8.497 6.634 0.7690 0.4008 0.0951 + 224SER O14389 5.660 8.523 6.741 0.2369 0.0421 0.0190 + 225PHE N14390 5.699 8.584 6.529 0.2615 0.1830 -0.2126 + 225PHE HN14391 5.747 8.558 6.446 -0.5927 -1.6112 -0.2035 + 225PHE CA14392 5.619 8.707 6.535 -0.0324 0.5389 -0.1968 + 225PHE HA14393 5.661 8.773 6.610 -0.6595 1.2490 -0.4616 + 225PHE CB14394 5.627 8.789 6.408 -0.2071 -0.6850 0.2286 + 225PHE HB114395 5.597 8.723 6.324 0.7208 -1.3444 0.4020 + 225PHE HB214396 5.734 8.811 6.385 -0.3403 0.7435 0.8709 + 225PHE CG14397 5.547 8.919 6.395 -0.2038 0.1510 0.1950 + 225PHE CD114398 5.608 9.036 6.452 0.0207 -0.1776 -0.0658 + 225PHE HD114399 5.705 9.020 6.496 -0.2216 -1.0196 0.1929 + 225PHE CE114400 5.546 9.160 6.463 -0.0371 0.3563 0.1065 + 225PHE HE114401 5.601 9.236 6.517 2.1613 -0.8275 -0.3449 + 225PHE CZ14402 5.421 9.176 6.407 0.4050 0.7474 0.1070 + 225PHE HZ14403 5.379 9.276 6.412 1.2731 1.0617 4.0224 + 225PHE CD214404 5.419 8.941 6.344 0.1538 -0.2671 0.8024 + 225PHE HD214405 5.367 8.857 6.300 -0.9654 1.1866 -0.8177 + 225PHE CE214406 5.356 9.071 6.345 -0.1450 -0.2517 0.2541 + 225PHE HE214407 5.255 9.079 6.307 0.0201 -1.1690 -0.3872 + 225PHE C14408 5.470 8.676 6.569 -0.5095 -0.7842 0.4302 + 225PHE O14409 5.413 8.757 6.645 -0.5437 0.0513 -0.0364 + 226GLY N14410 5.408 8.568 6.518 -0.0986 0.0558 -0.4766 + 226GLY HN14411 5.461 8.504 6.462 -0.0120 -0.1347 -0.1768 + 226GLY CA14412 5.267 8.540 6.526 -0.0452 0.7585 0.1636 + 226GLY HA114413 5.246 8.448 6.472 -0.6656 -0.0204 1.6935 + 226GLY HA214414 5.205 8.624 6.499 -0.8463 -0.3163 -1.5535 + 226GLY C14415 5.231 8.502 6.665 0.3856 0.7383 0.0420 + 226GLY O14416 5.135 8.548 6.726 0.2799 0.4118 0.6059 + 227ALA N14417 5.311 8.410 6.726 0.4762 0.5379 -0.5641 + 227ALA HN14418 5.396 8.378 6.682 0.0412 0.1816 -1.1649 + 227ALA CA14419 5.293 8.381 6.871 -0.0584 0.0144 -0.0838 + 227ALA HA14420 5.190 8.355 6.888 0.7935 -3.0768 1.0769 + 227ALA CB14421 5.387 8.262 6.892 -0.4025 0.2093 -0.1223 + 227ALA HB114422 5.349 8.206 6.980 -3.1009 -0.4512 -1.6081 + 227ALA HB214423 5.496 8.283 6.899 0.1031 -2.2723 0.3390 + 227ALA HB314424 5.378 8.190 6.808 0.8201 0.4827 -0.5108 + 227ALA C14425 5.325 8.496 6.956 0.1008 0.6406 0.8561 + 227ALA O14426 5.266 8.521 7.059 0.7042 0.5043 0.1580 + 228ALA N14427 5.438 8.578 6.928 -0.0965 0.1053 0.1588 + 228ALA HN14428 5.500 8.548 6.855 -1.7052 0.2736 -1.3515 + 228ALA CA14429 5.471 8.704 7.008 -0.2352 0.4876 0.2427 + 228ALA HA14430 5.480 8.671 7.111 0.2243 -0.8446 -0.2091 + 228ALA CB14431 5.603 8.776 6.964 -0.2241 -0.4251 0.1772 + 228ALA HB114432 5.589 8.811 6.859 -0.7146 -2.5660 -0.5104 + 228ALA HB214433 5.684 8.701 6.956 -2.9428 -3.6143 0.2060 + 228ALA HB314434 5.618 8.870 7.022 -1.6880 1.0270 -1.6670 + 228ALA C14435 5.363 8.803 7.019 0.7270 -0.3164 0.3778 + 228ALA O14436 5.339 8.860 7.123 0.2790 -0.5811 -0.6162 + 229VAL N14437 5.292 8.820 6.907 0.5521 0.3132 0.3769 + 229VAL HN14438 5.328 8.787 6.820 -2.5381 -1.0136 -0.5330 + 229VAL CA14439 5.175 8.907 6.894 -0.0406 0.5281 -0.1023 + 229VAL HA14440 5.200 8.999 6.944 1.1624 -0.2811 0.8565 + 229VAL CB14441 5.123 8.935 6.746 -0.2524 -0.6097 -0.1898 + 229VAL HB14442 5.137 8.837 6.694 -1.3044 -1.9290 1.8988 + 229VAL CG114443 4.970 8.976 6.727 0.1101 -0.5358 -0.2098 + 229VAL HG1114444 4.954 9.078 6.767 1.3071 0.1059 -1.3115 + 229VAL HG1214445 4.906 8.901 6.778 -0.2842 0.3332 0.5872 + 229VAL HG1314446 4.943 8.968 6.620 -1.3605 -1.3274 0.1938 + 229VAL CG214447 5.212 9.042 6.689 0.4480 -0.3634 0.2742 + 229VAL HG2114448 5.164 9.085 6.599 1.5264 0.4269 0.0583 + 229VAL HG2214449 5.307 9.003 6.646 0.8088 -0.0741 0.7902 + 229VAL HG2314450 5.231 9.131 6.752 -0.0066 0.2663 -0.4752 + 229VAL C14451 5.060 8.851 6.988 -0.0318 -0.0226 1.2487 + 229VAL O14452 4.996 8.934 7.057 -0.3887 0.1317 -0.2176 + 230ILE N14453 5.037 8.718 6.992 -0.0932 0.3575 0.0527 + 230ILE HN14454 5.090 8.655 6.936 0.5047 0.8175 0.0823 + 230ILE CA14455 4.928 8.663 7.064 -0.0388 -0.3295 -0.3429 + 230ILE HA14456 4.839 8.724 7.056 -0.7181 -1.3375 -0.6354 + 230ILE CB14457 4.879 8.534 7.003 -0.6746 -0.3021 -0.2697 + 230ILE HB14458 4.966 8.464 7.001 -0.4922 -0.0552 -1.4868 + 230ILE CG214459 4.778 8.462 7.089 0.4374 -1.3038 -0.1389 + 230ILE HG2114460 4.812 8.414 7.183 -0.6511 -1.7170 0.0592 + 230ILE HG2214461 4.734 8.385 7.022 1.5963 -2.8342 0.8004 + 230ILE HG2314462 4.696 8.532 7.115 2.1932 2.0588 -2.8533 + 230ILE CG114463 4.835 8.555 6.858 -0.5361 -0.1870 -0.2429 + 230ILE HG1114464 4.805 8.456 6.817 -2.3850 0.9252 -1.7438 + 230ILE HG1214465 4.930 8.570 6.801 -0.6381 -2.5845 -1.1784 + 230ILE CD14466 4.719 8.649 6.842 -0.0438 -0.0869 -0.2080 + 230ILE HD114467 4.633 8.636 6.911 1.1872 0.7425 1.5548 + 230ILE HD214468 4.685 8.667 6.737 0.7829 -0.3413 -0.5293 + 230ILE HD314469 4.758 8.748 6.875 0.8804 -0.4531 -0.1760 + 230ILE C14470 4.963 8.646 7.215 -0.4112 0.6895 0.1972 + 230ILE O14471 4.880 8.664 7.308 -0.3835 0.4025 -0.5104 + 231ILE N14472 5.089 8.608 7.250 0.2388 -0.4629 0.8185 + 231ILE HN14473 5.153 8.575 7.180 -0.6186 0.5566 -0.4954 + 231ILE CA14474 5.121 8.601 7.394 -0.3431 -0.4612 0.1903 + 231ILE HA14475 5.038 8.554 7.446 0.7012 -1.9571 0.5684 + 231ILE CB14476 5.244 8.513 7.410 0.3820 0.3509 0.1057 + 231ILE HB14477 5.236 8.440 7.326 -0.3300 1.6858 -1.0326 + 231ILE CG214478 5.377 8.596 7.385 0.8800 -0.2332 -0.3356 + 231ILE HG2114479 5.404 8.651 7.478 0.8463 0.5370 -0.7787 + 231ILE HG2214480 5.371 8.661 7.296 -0.6355 1.1785 0.7459 + 231ILE HG2314481 5.467 8.531 7.374 1.3640 -0.2161 2.5891 + 231ILE CG114482 5.241 8.440 7.540 -0.4289 0.9499 0.2196 + 231ILE HG1114483 5.216 8.507 7.626 0.6077 -0.1969 1.4564 + 231ILE HG1214484 5.345 8.405 7.559 -0.3408 1.0213 -0.1308 + 231ILE CD14485 5.148 8.320 7.545 -0.1998 -0.0777 0.2116 + 231ILE HD114486 5.179 8.257 7.460 1.6862 -0.5499 1.1992 + 231ILE HD214487 5.053 8.364 7.508 0.4133 -0.3363 -1.7408 + 231ILE HD314488 5.146 8.271 7.645 2.9695 0.7320 0.7870 + 231ILE C14489 5.141 8.741 7.454 0.2271 -0.0309 -0.9894 + 231ILE O14490 5.117 8.762 7.576 -0.1591 -0.4405 -0.0039 + 232ASN N14491 5.176 8.838 7.370 0.0396 0.0750 0.3074 + 232ASN HN14492 5.192 8.817 7.274 -0.2255 0.1563 0.2437 + 232ASN CA14493 5.209 8.972 7.401 -0.7742 -0.4504 -0.3799 + 232ASN HA14494 5.291 9.003 7.337 0.2252 -1.3817 0.4037 + 232ASN CB14495 5.093 9.071 7.374 -0.1097 -0.5481 0.5365 + 232ASN HB114496 5.008 9.061 7.445 -0.1831 -0.8213 0.4112 + 232ASN HB214497 5.052 9.054 7.272 -1.0715 0.8859 0.6498 + 232ASN CG14498 5.144 9.218 7.372 0.6011 -0.1425 -0.5445 + 232ASN OD114499 5.259 9.229 7.332 0.0981 -0.0890 0.2184 + 232ASN ND214500 5.071 9.326 7.411 -0.9953 1.2828 -0.0929 + 232ASN HD2114501 5.114 9.413 7.388 0.0464 0.7553 -0.2330 + 232ASN HD2214502 4.978 9.309 7.442 0.1003 1.2853 3.7649 + 232ASN C14503 5.269 8.995 7.542 0.4031 -0.4417 -0.1749 + 232ASN O14504 5.215 9.062 7.631 -0.4067 0.0587 0.4329 + 233ASP N14505 5.383 8.936 7.557 -0.3932 0.3675 -0.7607 + 233ASP HN14506 5.416 8.887 7.477 1.0373 2.3846 -1.5113 + 233ASP CA14507 5.479 8.933 7.669 0.6230 -0.1745 -0.6455 + 233ASP HA14508 5.437 8.986 7.754 -1.7858 -0.8472 -1.3503 + 233ASP CB14509 5.518 8.787 7.717 0.0398 0.7541 -0.6132 + 233ASP HB114510 5.588 8.731 7.651 1.0028 0.3719 0.7081 + 233ASP HB214511 5.424 8.730 7.730 1.1643 -0.6606 2.0209 + 233ASP CG14512 5.589 8.770 7.854 -0.0181 0.5263 -1.3512 + 233ASP OD114513 5.600 8.648 7.893 -0.1630 0.6964 0.1295 + 233ASP OD214514 5.600 8.867 7.926 -0.1220 -1.0250 -0.8199 + 233ASP C14515 5.608 9.003 7.620 -0.4946 0.0556 -0.0097 + 233ASP O14516 5.663 8.977 7.515 0.0688 -0.1969 -0.4933 + 234LYS N14517 5.658 9.098 7.703 -0.1752 0.1600 -1.3252 + 234LYS HN14518 5.609 9.114 7.789 1.6398 2.5481 -0.6543 + 234LYS CA14519 5.774 9.184 7.689 -0.1474 -0.3390 -0.0484 + 234LYS HA14520 5.753 9.222 7.590 -0.7541 -1.7774 -0.4942 + 234LYS CB14521 5.773 9.304 7.787 0.4001 0.5639 0.1571 + 234LYS HB114522 5.740 9.272 7.888 1.1851 -0.9717 -0.0547 + 234LYS HB214523 5.691 9.368 7.747 0.8556 0.6049 -0.7308 + 234LYS CG14524 5.897 9.389 7.808 -0.1074 -0.6412 0.0415 + 234LYS HG114525 5.850 9.477 7.854 -0.0825 -1.3404 1.4468 + 234LYS HG214526 5.930 9.421 7.706 -2.0361 1.0019 -0.1181 + 234LYS CD14527 6.009 9.332 7.889 1.0339 0.0195 0.0570 + 234LYS HD114528 6.073 9.267 7.825 2.4394 2.1260 -0.8219 + 234LYS HD214529 5.971 9.283 7.980 0.6935 0.2657 0.0508 + 234LYS CE14530 6.109 9.450 7.932 -0.2564 -0.2659 -0.2750 + 234LYS HE114531 6.191 9.405 7.991 0.5799 2.2067 0.5547 + 234LYS HE214532 6.073 9.532 7.997 1.9233 -0.3039 1.0789 + 234LYS NZ14533 6.177 9.513 7.815 0.2566 -0.0110 0.6943 + 234LYS HZ114534 6.234 9.445 7.761 0.6308 0.2889 0.7095 + 234LYS HZ214535 6.247 9.583 7.845 -0.9199 1.6998 -0.3255 + 234LYS HZ314536 6.117 9.571 7.753 0.0286 0.2311 1.1359 + 234LYS C14537 5.903 9.107 7.667 -1.1926 0.0023 -0.4168 + 234LYS O14538 5.977 9.154 7.586 -0.1364 0.6618 -0.1396 + 235LYS N14539 5.937 8.987 7.729 0.4185 -0.5939 0.1704 + 235LYS HN14540 5.901 8.961 7.818 0.3359 0.8489 0.5913 + 235LYS CA14541 6.049 8.913 7.689 -0.4549 0.2909 -0.3369 + 235LYS HA14542 6.134 8.980 7.702 1.9777 -2.3548 -1.4363 + 235LYS CB14543 6.050 8.795 7.787 -0.1432 -0.6686 -0.1855 + 235LYS HB114544 5.952 8.744 7.787 -0.8542 0.6330 -0.7222 + 235LYS HB214545 6.064 8.841 7.887 1.6204 -0.0845 -0.6585 + 235LYS CG14546 6.163 8.692 7.775 -0.3101 0.4792 -0.3858 + 235LYS HG114547 6.129 8.631 7.688 1.3931 -1.6737 0.3616 + 235LYS HG214548 6.152 8.635 7.870 -1.6059 0.0991 -0.7408 + 235LYS CD14549 6.299 8.763 7.759 0.3069 0.2293 -0.4346 + 235LYS HD114550 6.308 8.833 7.845 -1.6585 2.5972 -1.9952 + 235LYS HD214551 6.319 8.808 7.660 2.4467 0.9993 0.2928 + 235LYS CE14552 6.414 8.662 7.784 0.7515 -0.7602 -0.1206 + 235LYS HE114553 6.399 8.584 7.706 -1.4178 -1.2045 0.6665 + 235LYS HE214554 6.408 8.612 7.883 -1.1589 0.4779 0.4230 + 235LYS NZ14555 6.544 8.727 7.777 -0.0472 -0.0535 0.0941 + 235LYS HZ114556 6.555 8.804 7.847 0.6150 1.6575 -1.8117 + 235LYS HZ214557 6.554 8.760 7.679 -1.7394 0.5132 0.0792 + 235LYS HZ314558 6.618 8.656 7.796 -0.4051 -0.6002 -0.5197 + 235LYS C14559 6.053 8.861 7.540 -0.0861 0.0770 -0.4625 + 235LYS O14560 6.156 8.866 7.478 -0.1510 0.3239 -1.0383 + 236ALA N14561 5.935 8.816 7.486 -0.6141 -0.4269 0.0431 + 236ALA HN14562 5.856 8.825 7.546 -0.0891 -0.0487 0.6910 + 236ALA CA14563 5.907 8.754 7.361 -0.1952 0.2052 0.2236 + 236ALA HA14564 5.968 8.666 7.358 0.7303 0.8296 0.3062 + 236ALA CB14565 5.762 8.714 7.348 0.0446 1.1619 0.3316 + 236ALA HB114566 5.695 8.802 7.354 0.1951 1.2213 1.3371 + 236ALA HB214567 5.735 8.653 7.436 -0.4614 -0.5161 -0.9424 + 236ALA HB314568 5.740 8.650 7.260 -1.4745 -1.9617 2.7841 + 236ALA C14569 5.946 8.853 7.256 0.1587 0.1202 0.0143 + 236ALA O14570 6.009 8.813 7.158 0.5333 0.2258 0.0237 + 237TRP N14571 5.909 8.982 7.277 0.2455 0.2177 0.5891 + 237TRP HN14572 5.856 8.992 7.361 2.3047 0.7873 1.8994 + 237TRP CA14573 5.960 9.106 7.218 -0.2189 0.0074 -0.5061 + 237TRP HA14574 5.956 9.102 7.110 -2.6037 -0.7661 -0.4512 + 237TRP CB14575 5.869 9.231 7.256 -0.2693 0.1120 0.7323 + 237TRP HB114576 5.909 9.324 7.212 1.3450 -0.2331 1.3810 + 237TRP HB214577 5.868 9.239 7.367 -0.8962 -1.1026 0.8379 + 237TRP CG14578 5.731 9.203 7.202 -0.2085 0.5145 -0.1330 + 237TRP CD114579 5.618 9.195 7.282 -0.7208 -0.2490 0.3706 + 237TRP HD114580 5.627 9.185 7.389 -0.6741 -2.2227 0.2358 + 237TRP NE114581 5.515 9.160 7.197 0.3248 -0.1909 -0.5526 + 237TRP HE114582 5.433 9.112 7.221 -1.4197 2.0214 -1.7090 + 237TRP CE214583 5.550 9.153 7.069 0.3607 -0.3040 0.1217 + 237TRP CD214584 5.693 9.179 7.071 0.7444 0.6022 0.2693 + 237TRP CE314585 5.758 9.176 6.946 0.2556 -0.3683 0.7988 + 237TRP HE314586 5.864 9.195 6.933 0.4144 -1.9619 -0.5562 + 237TRP CZ314587 5.691 9.130 6.829 0.0485 -0.0256 -0.0664 + 237TRP HZ314588 5.750 9.116 6.740 -1.5216 -0.6093 -1.0747 + 237TRP CZ214589 5.489 9.108 6.955 0.4751 -0.4692 -0.0411 + 237TRP HZ214590 5.384 9.084 6.966 0.6180 -0.3251 2.0242 + 237TRP CH214591 5.559 9.109 6.832 -0.1153 0.8371 -0.6004 + 237TRP HH214592 5.508 9.075 6.742 -0.1725 -2.2265 0.4614 + 237TRP C14593 6.109 9.143 7.243 -0.4359 -0.3592 0.1874 + 237TRP O14594 6.174 9.194 7.150 0.5707 -0.2860 0.1644 + 238ASP N14595 6.168 9.132 7.366 0.0017 -0.6561 0.0086 + 238ASP HN14596 6.114 9.092 7.440 0.0738 -1.7464 -0.5255 + 238ASP CA14597 6.306 9.163 7.393 0.2865 0.3028 0.1208 + 238ASP HA14598 6.327 9.259 7.350 1.6437 0.1901 0.4979 + 238ASP CB14599 6.343 9.163 7.547 -0.0110 -0.3449 -0.8019 + 238ASP HB114600 6.452 9.156 7.564 -0.1601 2.0865 2.1343 + 238ASP HB214601 6.291 9.081 7.602 1.3783 -0.5031 0.3478 + 238ASP CG14602 6.324 9.298 7.621 0.1578 0.1630 -0.2462 + 238ASP OD114603 6.326 9.409 7.557 -0.6766 0.4817 -0.5724 + 238ASP OD214604 6.309 9.290 7.745 -0.2362 0.2805 -0.1861 + 238ASP C14605 6.397 9.072 7.314 0.0984 -0.3042 -0.4638 + 238ASP O14606 6.484 9.112 7.241 -0.1476 -0.0538 0.4368 + 239ASP N14607 6.382 8.942 7.307 -0.0424 0.1886 -0.5082 + 239ASP HN14608 6.321 8.889 7.366 1.2525 1.0333 1.7304 + 239ASP CA14609 6.471 8.849 7.232 -0.7007 0.2252 -0.1400 + 239ASP HA14610 6.565 8.898 7.210 -0.6486 0.0910 -0.2174 + 239ASP CB14611 6.495 8.717 7.316 -0.2791 -0.1477 -0.2734 + 239ASP HB114612 6.567 8.658 7.255 -2.1011 1.1507 -3.9692 + 239ASP HB214613 6.398 8.664 7.328 -0.2174 -0.4840 -1.2038 + 239ASP CG14614 6.554 8.732 7.460 0.1808 0.2259 0.2350 + 239ASP OD114615 6.572 8.841 7.518 0.5291 -0.3930 0.1649 + 239ASP OD214616 6.571 8.625 7.522 1.1665 -0.1354 -0.1297 + 239ASP C14617 6.421 8.829 7.092 -0.3589 0.0984 -0.3761 + 239ASP O14618 6.478 8.748 7.018 0.0779 0.3103 0.1483 + 240HSD N14619 6.322 8.901 7.049 0.2204 -0.0399 0.0292 + 240HSD HN14620 6.270 8.953 7.116 -2.1227 -1.1446 -0.8100 + 240HSD CA14621 6.269 8.889 6.910 -0.5930 0.8173 -0.5453 + 240HSD HA14622 6.241 8.784 6.912 1.3551 0.2517 1.8358 + 240HSD CB14623 6.145 8.983 6.893 -0.0733 0.2768 -0.1515 + 240HSD HB114624 6.156 9.077 6.835 0.1515 0.0947 -0.4090 + 240HSD HB214625 6.106 9.007 6.994 1.7376 -1.6982 1.1210 + 240HSD ND114626 5.974 8.803 6.867 -0.5676 0.5102 0.2956 + 240HSD HD114627 5.985 8.762 6.957 0.2284 0.9310 0.3972 + 240HSD CG14628 6.048 8.907 6.812 0.4368 0.0840 0.1653 + 240HSD CE114629 5.890 8.755 6.774 0.4503 0.1178 -1.1147 + 240HSD HE114630 5.845 8.656 6.770 0.8272 -0.0659 -0.8639 + 240HSD NE214631 5.895 8.830 6.665 -0.0306 0.1195 0.1516 + 240HSD CD214632 5.990 8.924 6.692 0.2131 -0.3979 -0.0465 + 240HSD HD214633 6.014 8.991 6.610 0.2821 -1.8174 -1.2389 + 240HSD C14634 6.370 8.908 6.793 -0.1568 -0.0551 -0.6611 + 240HSD O14635 6.371 8.836 6.694 -0.5066 -0.4772 0.0324 + 241TRP N14636 6.476 9.001 6.800 0.5481 0.0859 0.7178 + 241TRP HN14637 6.467 9.064 6.877 -2.9901 -1.1558 1.5166 + 241TRP CA14638 6.571 9.024 6.692 0.4010 -0.6999 -0.5251 + 241TRP HA14639 6.520 9.044 6.599 -1.6846 -1.4875 0.3965 + 241TRP CB14640 6.654 9.146 6.737 -0.2565 0.0482 -0.1685 + 241TRP HB114641 6.582 9.224 6.769 1.7708 1.7689 0.4736 + 241TRP HB214642 6.712 9.190 6.652 2.1382 -1.2006 0.7142 + 241TRP CG14643 6.753 9.139 6.847 -0.6920 -0.0429 -0.3048 + 241TRP CD114644 6.739 9.176 6.976 -0.3144 0.6281 0.0883 + 241TRP HD114645 6.647 9.188 7.030 0.8933 0.7201 2.2226 + 241TRP NE114646 6.862 9.162 7.045 0.7531 -0.4073 0.0784 + 241TRP HE114647 6.903 9.220 7.113 1.2478 -3.4220 2.5923 + 241TRP CE214648 6.953 9.102 6.956 0.8999 -0.2459 0.0511 + 241TRP CD214649 6.893 9.095 6.828 -0.5334 0.1315 -0.0605 + 241TRP CE314650 6.961 9.042 6.719 0.6478 0.4939 -0.3778 + 241TRP HE314651 6.906 9.023 6.628 1.0956 -1.1000 -0.3497 + 241TRP CZ314652 7.090 9.004 6.732 -0.4613 -1.1459 -0.2745 + 241TRP HZ314653 7.132 8.949 6.649 -0.3198 -0.0502 -0.9532 + 241TRP CZ214654 7.086 9.073 6.968 0.2797 0.2499 -0.4713 + 241TRP HZ214655 7.153 9.092 7.050 0.3048 3.6109 -1.1029 + 241TRP CH214656 7.155 9.015 6.859 -0.1437 -0.3035 0.0789 + 241TRP HH214657 7.261 8.998 6.863 0.1540 1.4429 0.3548 + 241TRP C14658 6.659 8.899 6.662 -0.1139 -0.2160 0.4549 + 241TRP O14659 6.697 8.878 6.549 0.3204 -0.0668 0.1418 + 242ILE N14660 6.688 8.814 6.759 -0.3358 0.2442 -0.4737 + 242ILE HN14661 6.652 8.838 6.848 -0.9542 0.6090 -0.8217 + 242ILE CA14662 6.763 8.687 6.746 0.4534 -0.7561 -0.2631 + 242ILE HA14663 6.862 8.714 6.712 0.1962 0.0343 -0.3973 + 242ILE CB14664 6.773 8.628 6.887 -0.5669 0.8204 -0.1849 + 242ILE HB14665 6.676 8.644 6.940 -0.4103 -1.0185 0.7219 + 242ILE CG214666 6.802 8.478 6.880 0.0467 0.7012 -1.1647 + 242ILE HG2114667 6.889 8.443 6.820 -0.8284 -1.9588 -0.9961 + 242ILE HG2214668 6.713 8.427 6.840 -1.2411 2.0261 -0.0867 + 242ILE HG2314669 6.828 8.441 6.981 1.0637 2.4014 -0.7592 + 242ILE CG114670 6.861 8.713 6.984 0.2331 -0.5195 0.7469 + 242ILE HG1114671 6.939 8.761 6.921 0.5426 -1.3644 0.4799 + 242ILE HG1214672 6.922 8.639 7.040 -1.5636 -0.9263 2.2749 + 242ILE CD14673 6.783 8.802 7.076 -0.4668 0.0041 -0.1805 + 242ILE HD114674 6.732 8.886 7.026 1.2116 0.7498 -0.7139 + 242ILE HD214675 6.863 8.843 7.142 -0.4068 0.7787 -0.7333 + 242ILE HD314676 6.705 8.757 7.141 -1.6916 1.1833 -0.7823 + 242ILE C14677 6.696 8.591 6.652 0.9735 -0.4061 -0.5955 + 242ILE O14678 6.754 8.525 6.566 -0.1581 -0.4835 -0.2530 + 243PHE N14679 6.566 8.575 6.670 0.1580 -0.0999 -0.1387 + 243PHE HN14680 6.521 8.618 6.747 1.6795 2.6319 -0.6371 + 243PHE CA14681 6.488 8.491 6.578 0.4954 -0.5110 -0.4381 + 243PHE HA14682 6.535 8.399 6.544 0.1448 -0.7629 -0.2432 + 243PHE CB14683 6.360 8.444 6.656 -0.4317 -0.2408 0.9334 + 243PHE HB114684 6.306 8.367 6.596 -0.0290 0.1037 0.1073 + 243PHE HB214685 6.291 8.529 6.677 -1.4013 -0.7350 -0.0962 + 243PHE CG14686 6.397 8.375 6.783 -0.7647 0.1834 0.2827 + 243PHE CD114687 6.486 8.265 6.782 0.6465 0.0473 0.1812 + 243PHE HD114688 6.514 8.220 6.688 1.8842 1.5881 -0.2268 + 243PHE CE114689 6.518 8.194 6.900 -0.0270 0.0146 0.0332 + 243PHE HE114690 6.570 8.099 6.897 0.1002 0.0562 0.9361 + 243PHE CZ14691 6.471 8.251 7.023 -0.3431 -0.1813 0.6865 + 243PHE HZ14692 6.502 8.210 7.119 1.5444 -0.7807 -0.1229 + 243PHE CD214693 6.358 8.436 6.905 -0.7854 -0.5074 0.3072 + 243PHE HD214694 6.305 8.530 6.900 -1.5267 -0.9731 -1.3675 + 243PHE CE214695 6.394 8.370 7.025 0.6029 0.5806 1.5653 + 243PHE HE214696 6.359 8.405 7.121 -0.1105 0.5543 1.3256 + 243PHE C14697 6.443 8.558 6.449 -0.7491 -0.4669 0.6597 + 243PHE O14698 6.362 8.499 6.377 -0.2483 0.0358 0.1216 + 244TRP N14699 6.496 8.678 6.415 0.2554 0.2320 -0.5971 + 244TRP HN14700 6.556 8.712 6.488 0.5970 -2.2136 0.3420 + 244TRP CA14701 6.465 8.745 6.283 0.6946 0.4673 0.2049 + 244TRP HA14702 6.400 8.683 6.223 -0.6122 1.9029 0.0679 + 244TRP CB14703 6.384 8.874 6.294 -0.5433 -0.0206 -0.7004 + 244TRP HB114704 6.400 8.924 6.196 0.0700 1.0922 -0.0504 + 244TRP HB214705 6.433 8.943 6.366 3.3863 0.1862 -3.3005 + 244TRP CG14706 6.234 8.867 6.307 0.3845 -0.0036 1.1217 + 244TRP CD114707 6.164 8.853 6.416 -0.0183 0.0350 0.3828 + 244TRP HD114708 6.204 8.837 6.515 3.2795 -2.6032 -1.2035 + 244TRP NE114709 6.030 8.863 6.393 -0.5555 0.4193 0.0230 + 244TRP HE114710 5.960 8.859 6.460 -0.7395 0.9880 -0.1263 + 244TRP CE214711 6.012 8.880 6.255 -1.0502 0.0329 -0.1366 + 244TRP CD214712 6.144 8.887 6.191 -0.0738 0.0801 -0.1955 + 244TRP CE314713 6.158 8.911 6.053 -0.7539 -0.3242 -0.1822 + 244TRP HE314714 6.259 8.915 6.013 -1.2549 0.0542 -1.4665 + 244TRP CZ314715 6.049 8.951 5.977 -0.1854 0.5462 0.1228 + 244TRP HZ314716 6.038 8.980 5.873 -1.2555 -1.2701 -0.3174 + 244TRP CZ214717 5.903 8.915 6.180 -0.6255 0.5267 0.1022 + 244TRP HZ214718 5.808 8.928 6.229 -1.0491 -0.8801 -0.3170 + 244TRP CH214719 5.923 8.939 6.039 0.3790 -0.3084 -0.2218 + 244TRP HH214720 5.835 8.970 5.985 2.6357 3.5657 -2.1513 + 244TRP C14721 6.597 8.762 6.207 0.4219 -0.1412 0.3795 + 244TRP O14722 6.611 8.724 6.090 0.4966 0.2665 0.9307 + 245VAL N14723 6.698 8.815 6.270 0.3424 0.7044 -0.7202 + 245VAL HN14724 6.692 8.826 6.369 2.5855 -0.3464 -0.4064 + 245VAL CA14725 6.831 8.834 6.217 0.4296 -0.0599 -0.1664 + 245VAL HA14726 6.824 8.880 6.119 0.4104 0.6019 0.1430 + 245VAL CB14727 6.913 8.922 6.304 -0.0479 0.8484 -0.3013 + 245VAL HB14728 6.902 8.872 6.403 -0.0420 -0.6273 -1.0318 + 245VAL CG114729 7.060 8.938 6.271 0.0346 -0.9475 -1.1768 + 245VAL HG1114730 7.100 9.035 6.308 -0.5534 -0.4955 -1.7134 + 245VAL HG1214731 7.075 8.939 6.161 -0.1011 1.1840 -1.2148 + 245VAL HG1314732 7.121 8.855 6.313 0.5603 -0.5007 -1.0377 + 245VAL CG214733 6.859 9.067 6.317 -0.9863 0.1114 0.3104 + 245VAL HG2114734 6.864 9.125 6.222 0.1786 -0.1974 0.1616 + 245VAL HG2214735 6.922 9.121 6.392 -1.9427 1.9148 -0.1353 + 245VAL HG2314736 6.757 9.068 6.360 -1.4807 -1.3792 -0.7279 + 245VAL C14737 6.901 8.704 6.188 0.0868 -0.7068 -0.0849 + 245VAL O14738 6.973 8.687 6.087 0.5954 0.2385 0.0874 + 246GLY N14739 6.886 8.607 6.287 -0.0942 -0.1774 -0.4322 + 246GLY HN14740 6.843 8.631 6.373 1.1371 0.9834 -0.0998 + 246GLY CA14741 6.950 8.471 6.280 -0.0962 0.7709 -0.0311 + 246GLY HA114742 6.937 8.406 6.365 0.8414 -1.6083 -1.6039 + 246GLY HA214743 7.054 8.483 6.252 -0.0837 -0.5639 -0.6556 + 246GLY C14744 6.901 8.391 6.165 -0.0261 0.4125 0.0687 + 246GLY O14745 6.984 8.351 6.078 0.5142 -0.2791 0.0266 + 247PRO N14746 6.770 8.368 6.141 0.1731 0.4063 0.6559 + 247PRO CD14747 6.665 8.386 6.250 -0.0536 -0.3671 -0.0703 + 247PRO HD114748 6.638 8.493 6.236 0.9034 -0.1303 -0.1217 + 247PRO HD214749 6.700 8.353 6.350 -1.6763 -0.9225 0.3477 + 247PRO CA14750 6.712 8.299 6.019 -0.1879 -0.0822 -0.1873 + 247PRO HA14751 6.757 8.200 6.017 -0.6381 -0.3640 1.7512 + 247PRO CB14752 6.560 8.288 6.046 0.2477 -0.3033 -0.4172 + 247PRO HB114753 6.511 8.196 6.008 -1.0832 -0.2664 1.1274 + 247PRO HB214754 6.504 8.374 6.003 -2.9968 -1.7458 0.6377 + 247PRO CG14755 6.550 8.291 6.205 0.3896 -0.1685 0.1185 + 247PRO HG114756 6.449 8.326 6.236 1.8659 3.8753 1.0273 + 247PRO HG214757 6.570 8.194 6.255 0.9418 -0.2850 -0.3108 + 247PRO C14758 6.739 8.369 5.885 -0.1534 0.5097 -0.1279 + 247PRO O14759 6.767 8.295 5.797 0.1822 -0.4638 0.3354 + 248PHE N14760 6.748 8.501 5.864 -0.0474 -0.8906 0.5212 + 248PHE HN14761 6.733 8.572 5.933 4.6391 1.3023 -0.3437 + 248PHE CA14762 6.774 8.564 5.735 -0.1531 -0.1036 -1.1046 + 248PHE HA14763 6.710 8.511 5.666 -0.5106 -3.2072 1.3680 + 248PHE CB14764 6.734 8.716 5.734 0.4278 0.0022 0.2794 + 248PHE HB114765 6.778 8.769 5.647 -0.8906 -1.0682 -1.0964 + 248PHE HB214766 6.754 8.769 5.830 -0.9004 1.5377 -0.2536 + 248PHE CG14767 6.580 8.739 5.726 0.5722 0.3194 -0.4396 + 248PHE CD114768 6.488 8.633 5.742 0.5519 0.2644 -0.0649 + 248PHE HD114769 6.532 8.538 5.767 3.1365 0.6913 -2.5210 + 248PHE CE114770 6.349 8.660 5.727 -0.4324 0.2621 0.0390 + 248PHE HE114771 6.291 8.572 5.752 0.9664 -0.4179 1.0387 + 248PHE CZ14772 6.303 8.786 5.692 0.0049 -0.7744 0.0846 + 248PHE HZ14773 6.198 8.799 5.671 0.3083 -0.2145 -1.1254 + 248PHE CD214774 6.530 8.866 5.700 -0.9104 -0.5844 0.5316 + 248PHE HD214775 6.604 8.941 5.679 -1.0086 -0.3287 1.0699 + 248PHE CE214776 6.399 8.888 5.676 0.5630 0.1895 -0.2042 + 248PHE HE214777 6.369 8.988 5.647 -1.2166 -0.6998 -1.6101 + 248PHE C14778 6.917 8.549 5.698 0.1261 -0.2917 0.6910 + 248PHE O14779 6.951 8.506 5.588 -0.1726 -0.0128 0.3837 + 249VAL N14780 7.019 8.578 5.787 0.3424 0.1107 0.3046 + 249VAL HN14781 6.994 8.616 5.876 -0.5264 4.6134 -1.5701 + 249VAL CA14782 7.153 8.534 5.761 0.5672 0.4431 -0.1783 + 249VAL HA14783 7.189 8.582 5.672 -1.7762 -0.5021 -1.7506 + 249VAL CB14784 7.250 8.581 5.879 0.1067 -0.2209 -0.5986 + 249VAL HB14785 7.220 8.543 5.979 1.1848 1.7995 0.5783 + 249VAL CG114786 7.390 8.531 5.852 0.0111 -0.2431 -0.8116 + 249VAL HG1114787 7.456 8.585 5.922 -1.6636 0.6589 0.1266 + 249VAL HG1214788 7.422 8.564 5.751 -0.1962 1.6850 -0.2811 + 249VAL HG1314789 7.407 8.422 5.869 -1.3249 -0.3569 -0.0849 + 249VAL CG214790 7.258 8.740 5.881 0.1681 -0.5793 0.2166 + 249VAL HG2114791 7.162 8.795 5.871 -0.2885 -1.4587 -0.3455 + 249VAL HG2214792 7.317 8.780 5.796 -1.9479 1.5290 -0.3722 + 249VAL HG2314793 7.307 8.773 5.976 0.5057 -2.0878 0.5990 + 249VAL C14794 7.169 8.385 5.728 0.4058 0.2135 0.5051 + 249VAL O14795 7.227 8.344 5.633 -0.4071 0.1284 -0.5275 + 250GLY N14796 7.094 8.295 5.796 0.1790 -0.8911 -0.5000 + 250GLY HN14797 7.036 8.328 5.871 1.1089 -2.0953 0.8159 + 250GLY CA14798 7.099 8.152 5.776 -0.1981 0.0879 0.4297 + 250GLY HA114799 7.032 8.097 5.840 0.1897 -0.0398 0.7303 + 250GLY HA214800 7.205 8.135 5.792 0.1645 -0.1571 -1.8546 + 250GLY C14801 7.061 8.107 5.644 0.3234 0.4558 -0.1649 + 250GLY O14802 7.135 8.038 5.568 -0.6088 -0.4249 0.1650 + 251ALA N14803 6.941 8.153 5.603 0.1464 -0.6160 -0.0542 + 251ALA HN14804 6.882 8.210 5.660 -0.2037 -0.4806 -0.5416 + 251ALA CA14805 6.881 8.137 5.473 0.1112 0.3367 -0.1026 + 251ALA HA14806 6.885 8.033 5.445 1.7647 0.4487 -0.4160 + 251ALA CB14807 6.739 8.194 5.469 0.4120 -0.0353 -0.4210 + 251ALA HB114808 6.679 8.159 5.556 2.0496 -1.3710 0.2206 + 251ALA HB214809 6.685 8.167 5.377 -2.9635 -2.0786 1.9392 + 251ALA HB314810 6.742 8.305 5.474 -0.4914 0.1827 -3.1073 + 251ALA C14811 6.959 8.198 5.359 0.5296 0.4772 -0.4531 + 251ALA O14812 6.985 8.125 5.265 0.3491 0.3153 -0.2869 + 252LEU N14813 7.013 8.315 5.373 -0.1721 0.1540 0.0950 + 252LEU HN14814 6.982 8.362 5.455 -0.0806 2.5410 -1.1515 + 252LEU CA14815 7.117 8.374 5.297 -0.3189 0.1088 -0.0143 + 252LEU HA14816 7.081 8.394 5.197 0.0525 2.2067 0.2369 + 252LEU CB14817 7.146 8.522 5.352 -0.4142 -0.2329 -0.0887 + 252LEU HB114818 7.157 8.499 5.460 0.4777 0.9217 0.0918 + 252LEU HB214819 7.055 8.585 5.350 -0.0653 0.2978 0.3703 + 252LEU CG14820 7.267 8.617 5.306 0.3420 0.7332 0.4277 + 252LEU HG14821 7.340 8.541 5.271 -2.2282 -0.5181 -2.7592 + 252LEU CD114822 7.240 8.706 5.182 -0.0964 0.1671 0.4471 + 252LEU HD1114823 7.229 8.656 5.083 -0.2667 -0.0763 0.5873 + 252LEU HD1214824 7.327 8.774 5.170 0.9959 -0.4104 4.0251 + 252LEU HD1314825 7.151 8.772 5.193 0.4153 1.7965 -3.4488 + 252LEU CD214826 7.320 8.705 5.425 0.1883 1.0317 0.0418 + 252LEU HD2114827 7.417 8.753 5.400 -1.1585 3.0459 -1.5885 + 252LEU HD2214828 7.344 8.637 5.510 4.7781 1.4946 -0.6382 + 252LEU HD2314829 7.251 8.783 5.466 -0.5895 -0.6251 2.0841 + 252LEU C14830 7.253 8.305 5.282 -0.1349 0.7991 0.1629 + 252LEU O14831 7.309 8.300 5.176 -0.1831 -0.1410 0.1646 + 253ALA N14832 7.308 8.255 5.394 0.6499 0.5036 0.1597 + 253ALA HN14833 7.263 8.270 5.482 -1.1650 1.3775 -0.8634 + 253ALA CA14834 7.427 8.180 5.397 -0.3659 0.0910 0.0236 + 253ALA HA14835 7.503 8.234 5.343 2.0625 -0.1776 2.8770 + 253ALA CB14836 7.474 8.145 5.543 0.2329 -0.0164 -0.4600 + 253ALA HB114837 7.545 8.062 5.559 -2.4935 -2.5173 -0.5293 + 253ALA HB214838 7.384 8.116 5.600 -0.3832 -2.8379 -2.6444 + 253ALA HB314839 7.509 8.240 5.589 -0.4426 1.0677 -2.0609 + 253ALA C14840 7.409 8.050 5.313 -0.0567 -0.7501 -0.5371 + 253ALA O14841 7.497 8.015 5.233 -0.1285 0.0604 -0.4325 + 254ALA N14842 7.296 7.983 5.331 0.1238 0.5073 -0.2551 + 254ALA HN14843 7.238 8.004 5.410 -1.9891 -0.7622 -1.3644 + 254ALA CA14844 7.251 7.864 5.259 -0.2891 -0.6593 -0.3022 + 254ALA HA14845 7.329 7.790 5.257 0.9256 0.5826 -2.4686 + 254ALA CB14846 7.122 7.818 5.316 0.2744 -0.6390 -0.5361 + 254ALA HB114847 7.038 7.887 5.290 0.3866 -0.6376 -0.9117 + 254ALA HB214848 7.129 7.812 5.426 -2.6004 1.5840 -0.1014 + 254ALA HB314849 7.087 7.720 5.276 -2.2335 -0.4873 1.0720 + 254ALA C14850 7.228 7.901 5.111 -0.5045 0.7637 0.0399 + 254ALA O14851 7.264 7.818 5.032 0.2097 -0.6293 0.6419 + 255ALA N14852 7.175 8.020 5.077 0.0808 0.4997 0.1100 + 255ALA HN14853 7.118 8.076 5.136 0.7694 2.2913 -0.8200 + 255ALA CA14854 7.161 8.066 4.943 -0.4316 -0.7254 0.2530 + 255ALA HA14855 7.112 7.988 4.886 -2.6509 0.2155 0.7665 + 255ALA CB14856 7.059 8.184 4.934 0.8436 0.1250 0.1275 + 255ALA HB114857 7.102 8.264 4.998 0.1521 1.0836 -0.5635 + 255ALA HB214858 6.959 8.152 4.971 -0.1465 2.2402 -0.5604 + 255ALA HB314859 7.033 8.224 4.834 0.1656 0.8236 0.5711 + 255ALA C14860 7.296 8.107 4.875 0.3515 1.1004 0.1907 + 255ALA O14861 7.314 8.074 4.758 -0.3037 -0.2444 0.2431 + 256ALA N14862 7.385 8.178 4.940 -0.4737 -0.7473 0.1652 + 256ALA HN14863 7.360 8.215 5.029 -0.9956 0.1083 -0.3263 + 256ALA CA14864 7.517 8.204 4.887 -0.3309 -0.0022 0.1025 + 256ALA HA14865 7.502 8.243 4.788 -0.1377 2.2808 0.9065 + 256ALA CB14866 7.599 8.307 4.961 -0.1009 0.1056 0.2821 + 256ALA HB114867 7.562 8.411 4.956 -1.6377 -0.3907 0.7481 + 256ALA HB214868 7.700 8.329 4.918 -0.1380 2.4710 1.2732 + 256ALA HB314869 7.599 8.294 5.071 1.7199 0.9225 0.4215 + 256ALA C14870 7.597 8.070 4.860 0.9869 -0.0238 -0.7313 + 256ALA O14871 7.662 8.043 4.759 -0.3834 -0.4781 0.3274 + 257TYR N14872 7.590 7.981 4.965 0.0598 -0.7121 -0.1268 + 257TYR HN14873 7.531 8.002 5.042 0.6231 1.1498 -0.1640 + 257TYR CA14874 7.653 7.850 4.956 -0.7368 -0.1523 -0.9199 + 257TYR HA14875 7.758 7.859 4.931 -0.9614 -2.4987 -3.1730 + 257TYR CB14876 7.651 7.790 5.096 -0.4496 -0.4608 -0.4935 + 257TYR HB114877 7.542 7.798 5.117 -0.4994 -1.0764 -0.5019 + 257TYR HB214878 7.689 7.853 5.179 -0.6048 -0.8388 -0.1361 + 257TYR CG14879 7.690 7.644 5.106 0.1387 0.0667 0.5811 + 257TYR CD114880 7.821 7.600 5.083 -0.7176 -0.0669 -0.1174 + 257TYR HD114881 7.889 7.675 5.045 0.6823 -1.3882 -0.3336 + 257TYR CE114882 7.863 7.470 5.096 -0.2351 -0.0178 -0.5121 + 257TYR HE114883 7.958 7.425 5.073 -1.9403 -3.3036 -1.7863 + 257TYR CZ14884 7.764 7.374 5.140 0.4391 -0.3039 0.5132 + 257TYR OH14885 7.810 7.240 5.149 -0.0353 0.0440 0.0486 + 257TYR HH14886 7.734 7.182 5.150 0.6901 -1.0023 2.2586 + 257TYR CD214887 7.599 7.551 5.145 -0.3948 0.1336 -0.8165 + 257TYR HD214888 7.501 7.586 5.173 -0.3669 -0.0277 -0.5213 + 257TYR CE214889 7.632 7.417 5.160 -0.1851 -0.3482 -1.0236 + 257TYR HE214890 7.562 7.342 5.193 -1.0364 0.8827 0.0577 + 257TYR C14891 7.605 7.763 4.835 0.3757 0.5351 -0.2417 + 257TYR O14892 7.690 7.716 4.760 0.1980 0.4962 -0.4487 + 258HSD N14893 7.473 7.738 4.817 1.2040 0.0047 0.3275 + 258HSD HN14894 7.405 7.777 4.879 0.6732 -0.1032 -0.1824 + 258HSD CA14895 7.436 7.654 4.698 -0.2302 -0.1099 0.0704 + 258HSD HA14896 7.497 7.566 4.703 0.0895 0.1416 0.6905 + 258HSD CB14897 7.288 7.616 4.711 0.2214 0.0404 -0.1359 + 258HSD HB114898 7.219 7.702 4.707 0.2402 0.0337 -0.7812 + 258HSD HB214899 7.284 7.563 4.808 2.7386 0.8364 0.4945 + 258HSD ND114900 7.178 7.528 4.500 0.0504 -0.0636 0.6585 + 258HSD HD114901 7.173 7.617 4.455 0.2517 0.6933 2.0523 + 258HSD CG14902 7.226 7.510 4.625 -0.2424 -0.3442 -0.4661 + 258HSD CE114903 7.136 7.412 4.454 -0.1131 0.5218 -0.3144 + 258HSD HE114904 7.086 7.399 4.358 -2.4550 -1.7519 1.0502 + 258HSD NE214905 7.141 7.315 4.544 -0.0702 -0.5034 0.5470 + 258HSD CD214906 7.202 7.382 4.655 -0.0029 -0.0348 0.6310 + 258HSD HD214907 7.224 7.325 4.744 -1.1786 0.5953 1.3504 + 258HSD C14908 7.452 7.725 4.566 0.9170 0.5383 0.3466 + 258HSD O14909 7.507 7.665 4.474 -0.1033 0.3313 -0.0477 + 259GLN N14910 7.413 7.852 4.559 0.0311 0.1499 -0.2183 + 259GLN HN14911 7.382 7.904 4.638 -0.6050 1.0944 -1.0670 + 259GLN CA14912 7.426 7.919 4.430 -0.0475 0.0784 -0.1085 + 259GLN HA14913 7.390 7.855 4.350 1.4059 -1.5559 0.4624 + 259GLN CB14914 7.331 8.039 4.428 0.3971 -0.4158 -0.5778 + 259GLN HB114915 7.350 8.107 4.342 0.8222 -0.0091 -0.1717 + 259GLN HB214916 7.345 8.095 4.523 -2.1049 0.2001 -0.5138 + 259GLN CG14917 7.181 8.000 4.431 -1.0897 0.3942 0.1986 + 259GLN HG114918 7.116 8.091 4.432 -0.0619 1.1375 0.4619 + 259GLN HG214919 7.156 7.945 4.524 -2.1877 1.3508 0.5050 + 259GLN CD14920 7.137 7.906 4.325 0.4994 0.0526 0.5924 + 259GLN OE114921 7.118 7.786 4.352 -0.1552 -0.0432 -0.3204 + 259GLN NE214922 7.117 7.957 4.201 0.1726 0.4458 -0.6070 + 259GLN HE2114923 7.076 7.901 4.129 1.4809 -1.7263 0.2318 + 259GLN HE2214924 7.143 8.050 4.175 1.2824 0.1229 -0.7364 + 259GLN C14925 7.567 7.962 4.392 -0.2689 -0.4247 0.3689 + 259GLN O14926 7.607 7.966 4.275 -0.1792 -0.1777 -0.3076 + 260TYR N14927 7.657 7.990 4.489 0.8438 -0.5322 -0.8134 + 260TYR HN14928 7.632 7.993 4.585 1.5147 0.0408 -0.6498 + 260TYR CA14929 7.791 8.042 4.451 -0.3395 -1.1760 0.3229 + 260TYR HA14930 7.800 8.053 4.344 -1.1624 -3.6662 -0.0717 + 260TYR CB14931 7.820 8.179 4.518 -0.7753 -0.0894 1.0393 + 260TYR HB114932 7.910 8.226 4.472 -0.6946 0.7638 2.0273 + 260TYR HB214933 7.846 8.168 4.625 -2.7427 1.3732 1.7422 + 260TYR CG14934 7.701 8.273 4.508 -0.1767 -0.3727 0.5804 + 260TYR CD114935 7.614 8.281 4.399 0.0667 0.2365 -0.0636 + 260TYR HD114936 7.623 8.214 4.314 -0.0074 -1.3565 1.1455 + 260TYR CE114937 7.504 8.370 4.396 0.2543 -0.3041 0.4622 + 260TYR HE114938 7.440 8.371 4.309 -0.4666 0.3587 0.9906 + 260TYR CZ14939 7.488 8.460 4.501 0.0715 -0.4180 0.1735 + 260TYR OH14940 7.379 8.556 4.492 0.2044 0.2530 0.3827 + 260TYR HH14941 7.333 8.538 4.410 -0.6326 0.5002 0.7924 + 260TYR CD214942 7.683 8.368 4.614 -0.0800 -0.4330 -0.9860 + 260TYR HD214943 7.746 8.365 4.703 0.6461 -2.2210 -1.5003 + 260TYR CE214944 7.582 8.464 4.607 0.0560 0.1345 0.0439 + 260TYR HE214945 7.568 8.534 4.688 0.3077 -0.6523 0.7828 + 260TYR C14946 7.904 7.944 4.479 0.1263 -0.4773 1.0709 + 260TYR O14947 7.986 7.922 4.389 -0.3968 0.0793 -0.6209 + 261ILE N14948 7.913 7.891 4.600 0.2333 -0.1186 -0.5641 + 261ILE HN14949 7.856 7.924 4.675 2.1085 0.9785 0.4905 + 261ILE CA14950 8.017 7.790 4.632 0.0063 0.4591 0.6808 + 261ILE HA14951 8.109 7.833 4.596 0.5691 -0.2693 1.2140 + 261ILE CB14952 8.051 7.756 4.775 0.0939 0.5699 0.2832 + 261ILE HB14953 7.966 7.705 4.825 0.3778 1.2499 1.4735 + 261ILE CG214954 8.188 7.680 4.779 0.4287 0.5541 0.2573 + 261ILE HG2114955 8.237 7.676 4.879 1.8730 1.9585 -0.3446 + 261ILE HG2214956 8.266 7.731 4.718 -1.0208 1.9590 -0.4937 + 261ILE HG2314957 8.180 7.580 4.732 -0.2544 2.2299 -3.5796 + 261ILE CG114958 8.065 7.879 4.872 -0.2641 0.8162 -0.7738 + 261ILE HG1114959 8.080 7.844 4.976 -0.8311 0.1413 -0.9106 + 261ILE HG1214960 7.965 7.926 4.883 -0.6696 -0.3512 1.0365 + 261ILE CD14961 8.165 7.983 4.820 -0.4948 -0.7420 -0.2416 + 261ILE HD114962 8.173 8.073 4.884 1.0945 -0.6981 -0.4785 + 261ILE HD214963 8.135 8.012 4.717 0.2616 0.6007 -0.1014 + 261ILE HD314964 8.272 7.953 4.819 0.2351 0.9535 4.0613 + 261ILE C14965 7.997 7.661 4.551 1.3065 0.3549 0.2819 + 261ILE O14966 8.083 7.627 4.473 -0.8830 -0.3874 -0.8465 + 262LEU N14967 7.883 7.595 4.559 0.2784 0.4520 0.5638 + 262LEU HN14968 7.816 7.619 4.629 -2.0505 0.8435 -1.6603 + 262LEU CA14969 7.879 7.465 4.490 -0.1208 0.6970 0.3033 + 262LEU HA14970 7.976 7.421 4.475 -1.1941 -0.7912 -3.3421 + 262LEU CB14971 7.792 7.364 4.569 -0.2483 0.6604 0.2853 + 262LEU HB114972 7.796 7.257 4.540 -0.4967 0.3133 1.5002 + 262LEU HB214973 7.683 7.380 4.552 -0.5546 -2.0596 -0.9500 + 262LEU CG14974 7.817 7.341 4.722 -0.1973 0.6139 -0.3471 + 262LEU HG14975 7.798 7.436 4.777 0.3705 0.4689 0.1074 + 262LEU CD114976 7.723 7.230 4.788 0.9173 0.0716 -0.4604 + 262LEU HD1114977 7.730 7.222 4.899 -3.0053 -0.3122 -0.0984 + 262LEU HD1214978 7.739 7.129 4.744 1.8923 0.2225 -0.4657 + 262LEU HD1314979 7.614 7.251 4.781 0.9463 2.0089 2.7265 + 262LEU CD214980 7.957 7.303 4.770 -0.2021 0.0496 0.0037 + 262LEU HD2114981 7.980 7.198 4.742 -1.2858 -0.1760 -0.0826 + 262LEU HD2214982 7.962 7.306 4.881 0.2263 -2.1130 0.0710 + 262LEU HD2314983 8.039 7.365 4.729 2.1889 -1.5908 2.0430 + 262LEU C14984 7.810 7.476 4.353 0.1249 0.0682 0.4517 + 262LEU O14985 7.832 7.383 4.278 0.0752 -0.2950 0.0267 + 263ARG N14986 7.744 7.587 4.324 0.0008 0.0745 -0.2878 + 263ARG HN14987 7.735 7.648 4.402 -0.0706 -0.0763 -0.1763 + 263ARG CA14988 7.673 7.619 4.202 -0.0549 -0.1867 0.0604 + 263ARG HA14989 7.607 7.703 4.222 1.6832 0.8013 1.9605 + 263ARG CB14990 7.765 7.677 4.093 -0.0978 0.0295 -0.2341 + 263ARG HB114991 7.708 7.700 4.000 -0.5339 0.7440 0.2056 + 263ARG HB214992 7.828 7.590 4.064 -3.6168 -2.8755 0.0763 + 263ARG CG14993 7.854 7.798 4.129 0.9857 -0.0319 -0.1208 + 263ARG HG114994 7.930 7.765 4.202 -2.0277 -2.9125 1.9691 + 263ARG HG214995 7.787 7.869 4.183 0.1465 1.3108 -2.7230 + 263ARG CD14996 7.886 7.871 4.005 0.3499 -0.0106 -0.2694 + 263ARG HD114997 7.800 7.936 3.978 0.0360 -0.4444 -0.3236 + 263ARG HD214998 7.913 7.795 3.928 1.4677 -0.5122 0.5880 + 263ARG NE14999 8.011 7.950 4.029 -0.3558 -0.0935 -0.7478 + 263ARG HE15000 8.094 7.923 3.980 1.6288 -0.5950 2.5609 + 263ARG CZ15001 8.025 8.069 4.088 0.1854 0.5090 0.0938 + 263ARG NH115002 7.928 8.138 4.134 0.2004 -0.0230 0.0869 + 263ARG HH1115003 7.832 8.110 4.123 -0.8020 1.7714 2.9880 + 263ARG HH1215004 7.957 8.225 4.174 -1.0323 -0.3439 1.7595 + 263ARG NH215005 8.142 8.117 4.108 0.0679 0.0538 0.0756 + 263ARG HH2115006 8.213 8.049 4.087 0.4420 1.2319 -3.0476 + 263ARG HH2215007 8.149 8.198 4.166 -2.1412 -0.3294 0.9561 + 263ARG C15008 7.594 7.506 4.143 -0.3087 0.1157 -0.5035 + 263ARG O15009 7.617 7.465 4.026 0.6315 -0.5851 -0.3848 + 264ALA N15010 7.501 7.457 4.230 -0.1771 -0.7560 -0.4931 + 264ALA HN15011 7.490 7.510 4.314 0.1431 -1.0139 -0.2842 + 264ALA CA15012 7.425 7.342 4.198 0.2512 -1.3847 -1.2950 + 264ALA HA15013 7.454 7.301 4.103 0.2283 -2.1602 -0.9742 + 264ALA CB15014 7.443 7.241 4.312 0.1518 -0.2123 -0.6187 + 264ALA HB115015 7.394 7.282 4.402 3.9475 0.8419 1.1555 + 264ALA HB215016 7.548 7.243 4.348 -0.2887 0.0518 0.6853 + 264ALA HB315017 7.387 7.147 4.287 -2.1773 0.4234 1.7735 + 264ALA C15018 7.279 7.369 4.168 0.0421 -0.6108 0.1565 + 264ALA O15019 7.195 7.286 4.201 0.4617 -0.3741 -0.1324 + 265GLY N15020 7.237 7.492 4.120 -0.2051 -0.2313 0.0662 + 265GLY HN15021 7.305 7.563 4.103 1.3744 -1.9609 -1.4523 + 265GLY CA15022 7.096 7.529 4.106 -0.2289 -0.9604 0.3774 + 265GLY HA115023 7.094 7.620 4.047 -2.1418 -0.8841 0.4677 + 265GLY HA215024 7.061 7.561 4.204 2.2584 -1.6597 1.5604 + 265GLY C15025 7.005 7.438 4.031 0.1436 -0.0636 -0.3784 + 265GLY O15026 6.897 7.421 4.091 0.4971 0.0373 0.2017 + 266ALA N15027 7.045 7.368 3.917 0.4344 0.2467 0.0738 + 266ALA HN15028 7.136 7.365 3.877 -0.3974 0.4059 -1.9610 + 266ALA CA15029 6.960 7.274 3.851 0.2013 0.7650 -0.2338 + 266ALA HA15030 6.864 7.272 3.900 0.5010 1.2696 0.3816 + 266ALA CB15031 6.939 7.328 3.709 -0.2612 -0.0765 -0.2245 + 266ALA HB115032 6.878 7.420 3.721 -0.7420 -0.5544 1.1202 + 266ALA HB215033 6.886 7.256 3.643 0.3832 0.3395 -1.2141 + 266ALA HB315034 7.030 7.362 3.655 -0.4090 0.3206 -0.2322 + 266ALA C15035 7.023 7.135 3.843 0.7058 -0.2855 -0.1164 + 266ALA O15036 6.989 7.053 3.761 0.0690 0.2808 0.4979 + 267ILE N15037 7.102 7.101 3.946 0.0661 -0.5668 0.2856 + 267ILE HN15038 7.122 7.168 4.017 1.1943 -1.3525 0.7255 + 267ILE CA15039 7.104 6.965 3.991 -0.1401 0.2408 -0.0232 + 267ILE HA15040 7.133 6.905 3.906 -1.5073 -0.7663 0.1910 + 267ILE CB15041 7.209 6.955 4.101 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CLA56972 4.884 2.237 3.788 0.0961 -0.6958 -0.0852 + 775CLA CLA56973 11.077 3.945 19.689 -0.0552 0.3322 -0.1166 + 776CLA CLA56974 3.817 2.074 7.988 -0.0459 -0.3176 -0.6461 + 777CLA CLA56975 6.873 6.779 10.653 0.1431 0.4908 -0.0709 + 778CLA CLA56976 7.008 8.463 2.745 0.0796 0.1731 0.1072 + 779CLA CLA56977 0.504 0.292 12.583 -0.2556 0.3722 0.3092 + 780CLA CLA56978 6.673 9.143 11.240 -0.3485 -0.0671 -0.0409 + 781CLA CLA56979 3.789 1.756 9.150 -0.0415 0.1134 0.2270 + 782CLA CLA56980 10.688 5.427 1.514 0.5901 0.0562 0.4956 + 783CLA CLA56981 2.520 5.593 1.132 0.0638 -0.3546 -0.4169 + 784CLA CLA56982 1.307 7.343 10.851 0.1957 -0.0353 -0.2013 + 785CLA CLA56983 4.450 7.158 14.173 0.1462 0.0380 -0.0659 + 786CLA CLA56984 3.734 11.361 0.507 0.2548 -0.3790 0.2566 + 787CLA CLA56985 2.092 7.707 13.681 -0.4109 -0.1185 0.1956 + 788TIP3 OH256986 10.847 0.283 10.003 -0.2210 0.4431 0.0654 + 788TIP3 H156987 10.898 0.236 10.069 -0.0856 -0.1773 -0.4716 + 788TIP3 H256988 10.756 0.260 10.021 -0.2382 0.7860 0.4297 + 789TIP3 OH256989 5.983 9.145 12.592 0.2928 -0.4448 0.4364 + 789TIP3 H156990 5.961 9.059 12.627 1.7396 -0.2471 1.9223 + 789TIP3 H256991 6.042 9.127 12.518 -0.4426 -0.7451 -0.0951 + 790TIP3 OH256992 10.207 9.373 8.547 0.0155 -0.2755 -0.8286 + 790TIP3 H156993 10.300 9.388 8.562 -0.4416 2.3027 -0.1195 + 790TIP3 H256994 10.164 9.400 8.628 -1.4237 -0.2368 -1.5657 + 791TIP3 OH256995 10.546 2.005 9.045 0.1137 0.0806 -0.6715 + 791TIP3 H156996 10.632 2.047 9.050 -0.1955 0.7260 -0.7018 + 791TIP3 H256997 10.488 2.064 9.092 -0.0490 -1.0792 0.6645 + 792TIP3 OH256998 6.958 5.307 14.060 -0.5401 -0.2797 -0.0608 + 792TIP3 H156999 7.022 5.357 14.009 -1.5640 0.3566 -0.7661 + 792TIP3 H257000 6.959 5.220 14.020 0.9887 -0.7600 0.9396 + 793TIP3 OH257001 8.743 4.279 10.923 -0.0464 -0.7296 -0.0267 + 793TIP3 H157002 8.820 4.324 10.959 0.7060 -2.1064 0.1360 + 793TIP3 H257003 8.755 4.284 10.828 -0.6036 0.4736 -0.0455 + 794TIP3 OH257004 4.059 2.658 11.803 0.2621 0.0891 -0.3320 + 794TIP3 H157005 4.147 2.668 11.768 0.5603 1.7178 0.7875 + 794TIP3 H257006 4.045 2.563 11.805 1.9402 -0.2003 -0.6394 + 795TIP3 OH257007 4.240 5.230 9.524 -0.3154 0.2918 0.1362 + 795TIP3 H157008 4.275 5.238 9.435 0.5182 -0.4999 0.3703 + 795TIP3 H257009 4.223 5.136 9.535 -0.1593 0.3412 0.8967 + 796TIP3 OH257010 10.462 11.176 8.496 -0.5579 0.3268 0.6207 + 796TIP3 H157011 10.522 11.138 8.432 -2.0290 0.6904 -1.0358 + 796TIP3 H257012 10.409 11.102 8.526 -0.7051 0.3719 0.4720 + 797TIP3 OH257013 2.250 3.848 7.722 -0.4885 0.4653 -0.6224 + 797TIP3 H157014 2.212 3.818 7.639 2.4873 -1.0382 -1.6066 + 797TIP3 H257015 2.303 3.924 7.698 -1.0027 1.1101 0.2526 + 798TIP3 OH257016 8.075 3.094 9.756 -1.0106 0.3950 0.0446 + 798TIP3 H157017 8.015 3.151 9.708 -0.4288 1.6254 0.7341 + 798TIP3 H257018 8.031 3.009 9.758 -1.6710 0.6770 -1.4377 + 799TIP3 OH257019 7.996 11.293 9.515 -0.2079 -0.7060 -0.5696 + 799TIP3 H157020 8.025 11.357 9.579 -0.6234 -1.6031 0.5468 + 799TIP3 H257021 8.074 11.273 9.464 0.0931 0.1305 -0.4532 + 800TIP3 OH257022 10.667 10.509 9.364 -0.4745 0.5420 -0.0098 + 800TIP3 H157023 10.582 10.541 9.332 -1.6669 -1.1147 1.2779 + 800TIP3 H257024 10.691 10.571 9.433 -1.3079 0.3140 0.5017 + 801TIP3 OH257025 3.690 7.546 9.151 -0.0219 0.0411 0.3891 + 801TIP3 H157026 3.600 7.577 9.156 -0.4533 -0.6554 -1.9588 + 801TIP3 H257027 3.716 7.561 9.060 2.0497 -0.3070 0.8603 + 802TIP3 OH257028 2.609 11.001 9.823 -0.1347 -0.4927 -0.3612 + 802TIP3 H157029 2.643 11.002 9.912 -1.0719 0.1545 0.0141 + 802TIP3 H257030 2.518 10.972 9.833 -0.2303 -0.4574 -1.1047 + 803TIP3 OH257031 0.774 2.596 14.052 -0.8409 0.1655 0.0485 + 803TIP3 H157032 0.784 2.614 13.959 0.3241 -0.7377 -0.0265 + 803TIP3 H257033 0.734 2.509 14.056 0.9513 -0.7011 0.3458 + 804TIP3 OH257034 6.034 6.125 7.700 -0.2788 0.4317 -0.2555 + 804TIP3 H157035 6.054 6.136 7.793 -2.1857 1.8451 0.0685 + 804TIP3 H257036 6.102 6.173 7.654 0.9959 -0.7409 0.3569 + 805TIP3 OH257037 7.483 4.012 14.800 0.2383 -0.4155 0.1471 + 805TIP3 H157038 7.521 3.942 14.746 0.0666 -0.4006 0.0062 + 805TIP3 H257039 7.491 3.979 14.890 1.0082 -0.2092 0.1641 + 806TIP3 OH257040 3.102 11.041 12.983 -0.2646 -0.1385 -0.1032 + 806TIP3 H157041 3.060 11.062 13.067 -0.7545 0.8167 -0.5678 + 806TIP3 H257042 3.080 11.115 12.927 0.0879 -0.7560 -1.0691 + 807TIP3 OH257043 5.063 4.193 9.024 0.1978 0.2726 -0.3576 + 807TIP3 H157044 5.087 4.155 9.108 -0.6904 1.8397 0.6615 + 807TIP3 H257045 4.967 4.197 9.026 0.2411 2.4002 -0.4439 + 808TIP3 OH257046 3.734 2.697 11.222 0.7047 0.5671 -0.2158 + 808TIP3 H157047 3.758 2.689 11.315 0.6247 1.5563 -0.0955 + 808TIP3 H257048 3.794 2.763 11.188 0.6508 0.2964 -0.8417 + 809TIP3 OH257049 3.886 2.849 12.424 -0.1683 -0.2692 -0.2143 + 809TIP3 H157050 3.873 2.848 12.519 -1.4201 1.0608 -0.3415 + 809TIP3 H257051 3.977 2.880 12.413 0.0115 -0.5082 0.5487 + 810TIP3 OH257052 7.702 4.479 9.688 0.1256 0.1091 -0.6416 + 810TIP3 H157053 7.618 4.525 9.689 0.1515 0.1436 0.1858 + 810TIP3 H257054 7.701 4.424 9.766 1.5384 1.3595 0.3112 + 811TIP3 OH257055 10.545 9.630 8.105 -0.1250 0.0003 0.0640 + 811TIP3 H157056 10.540 9.722 8.082 -0.0747 0.1209 0.5269 + 811TIP3 H257057 10.540 9.628 8.200 -0.7727 -0.5246 0.0281 + 812TIP3 OH257058 8.242 5.669 8.187 -0.0717 0.3916 -0.3558 + 812TIP3 H157059 8.200 5.747 8.225 -1.7363 -0.7921 0.3575 + 812TIP3 H257060 8.190 5.596 8.220 1.5044 -1.0440 -0.9456 + 813TIP3 OH257061 6.783 2.418 10.590 0.4381 0.1007 0.0536 + 813TIP3 H157062 6.773 2.508 10.620 1.5656 0.7572 -1.4284 + 813TIP3 H257063 6.709 2.404 10.531 0.0082 -0.1125 0.6339 + 814TIP3 OH257064 8.841 2.117 10.367 -0.2352 -0.0851 -0.3577 + 814TIP3 H157065 8.936 2.102 10.370 -0.1380 -0.0428 -2.3012 + 814TIP3 H257066 8.828 2.197 10.417 0.9056 0.5286 -1.0035 + 815TIP3 OH257067 10.204 10.524 14.944 0.0072 -0.0690 0.2469 + 815TIP3 H157068 10.209 10.570 15.028 0.0534 0.6151 -0.1280 + 815TIP3 H257069 10.290 10.534 14.905 -1.0656 3.1100 -1.6821 + 816TIP3 OH257070 1.856 5.380 7.822 -0.1785 0.2302 0.2243 + 816TIP3 H157071 1.876 5.461 7.774 -1.8044 0.8273 0.4965 + 816TIP3 H257072 1.828 5.318 7.755 0.9750 -0.1097 0.0267 + 817TIP3 OH257073 9.849 3.690 7.903 -0.2738 0.2777 -0.3630 + 817TIP3 H157074 9.928 3.723 7.946 -0.5081 1.3538 -0.7248 + 817TIP3 H257075 9.879 3.613 7.855 1.0407 1.8086 -2.1692 + 818TIP3 OH257076 4.260 8.142 12.208 0.0856 -0.6120 0.9829 + 818TIP3 H157077 4.348 8.105 12.208 -0.6012 -2.4697 -0.8445 + 818TIP3 H257078 4.207 8.076 12.253 -0.7897 -0.8408 -0.3241 + 819TIP3 OH257079 6.031 3.271 8.613 -0.6739 -0.6294 0.0172 + 819TIP3 H157080 5.992 3.218 8.683 1.1849 -0.0834 1.5337 + 819TIP3 H257081 5.980 3.352 8.614 -1.0507 -0.8666 0.3266 + 820TIP3 OH257082 2.408 8.163 9.549 -0.4475 -0.0785 0.1214 + 820TIP3 H157083 2.435 8.253 9.568 -3.0572 0.7931 0.1102 + 820TIP3 H257084 2.414 8.155 9.453 -1.9081 0.7312 -0.0616 + 821TIP3 OH257085 1.037 0.147 7.720 -0.2526 -0.5560 -0.2211 + 821TIP3 H157086 1.000 0.167 7.806 -0.6659 -1.7636 -0.0994 + 821TIP3 H257087 1.098 0.218 7.703 0.8559 -0.9937 1.6838 + 822TIP3 OH257088 6.616 0.778 8.682 -0.1086 0.3238 0.3059 + 822TIP3 H157089 6.640 0.731 8.761 0.9209 0.8857 0.3335 + 822TIP3 H257090 6.699 0.809 8.645 -0.6377 0.7801 -0.5418 + 823TIP3 OH257091 7.734 1.559 10.698 0.2327 -0.5303 -0.2509 + 823TIP3 H157092 7.817 1.550 10.745 0.2624 0.6785 -0.0534 + 823TIP3 H257093 7.751 1.520 10.612 1.2897 0.5026 -0.5360 + 824TIP3 OH257094 2.251 9.811 9.750 0.1178 -0.0498 0.6545 + 824TIP3 H157095 2.164 9.832 9.717 1.0286 1.3025 -1.0308 + 824TIP3 H257096 2.275 9.730 9.704 0.2718 0.2971 0.1228 + 825TIP3 OH257097 2.362 2.855 14.582 0.2225 -0.1890 -0.1880 + 825TIP3 H157098 2.336 2.816 14.498 -0.6501 -0.8156 0.3548 + 825TIP3 H257099 2.399 2.782 14.631 0.3440 0.0854 0.1231 + 826TIP3 OH257100 2.240 0.393 9.909 -0.1285 0.2865 -0.0747 + 826TIP3 H157101 2.153 0.355 9.895 -0.4372 1.1728 -0.6046 + 826TIP3 H257102 2.225 0.467 9.968 0.5279 -0.6210 1.2754 + 827TIP3 OH257103 8.582 7.540 13.981 0.7113 -0.2878 -0.2934 + 827TIP3 H157104 8.555 7.629 14.001 -0.7395 -1.0027 1.3180 + 827TIP3 H257105 8.556 7.526 13.890 -2.1270 -0.0239 0.3641 + 828TIP3 OH257106 11.543 6.229 10.589 -0.0923 0.0401 0.1715 + 828TIP3 H157107 11.612 6.293 10.608 0.5111 -0.7241 0.6593 + 828TIP3 H257108 11.468 6.281 10.560 -0.1009 1.0811 1.9315 + 829TIP3 OH257109 1.544 3.033 10.839 0.1304 -0.2098 0.0985 + 829TIP3 H157110 1.531 2.992 10.924 -2.0133 0.8228 0.3311 + 829TIP3 H257111 1.502 2.973 10.777 0.1168 -0.0809 -0.0166 + 830TIP3 OH257112 1.440 7.599 10.540 -0.4510 -0.1913 0.3334 + 830TIP3 H157113 1.468 7.586 10.631 1.8323 2.0116 0.0716 + 830TIP3 H257114 1.378 7.672 10.544 -0.6128 -0.3177 0.1538 + 831TIP3 OH257115 1.020 2.891 12.005 0.6968 -0.0012 0.3525 + 831TIP3 H157116 1.103 2.883 11.958 1.1188 0.4459 1.0093 + 831TIP3 H257117 0.954 2.898 11.936 1.6329 4.9417 -0.4028 + 832TIP3 OH257118 0.658 1.498 11.542 0.4852 -0.2474 -0.2899 + 832TIP3 H157119 0.718 1.514 11.469 0.7583 0.3402 0.0603 + 832TIP3 H257120 0.678 1.409 11.571 0.8102 -0.2504 -0.5228 + 833TIP3 OH257121 0.540 11.243 11.068 -0.1282 -0.3875 -0.0018 + 833TIP3 H157122 0.451 11.237 11.102 0.1600 -1.7362 0.6044 + 833TIP3 H257123 0.595 11.214 11.141 0.7609 -0.1518 -0.5636 + 834TIP3 OH257124 4.712 2.525 14.963 -0.1296 -0.0229 0.4532 + 834TIP3 H157125 4.723 2.458 15.030 0.5621 0.7898 1.1815 + 834TIP3 H257126 4.635 2.574 14.991 0.4651 0.6441 0.9658 + 835TIP3 OH257127 1.901 7.385 8.183 -0.3047 0.4678 1.2073 + 835TIP3 H157128 1.969 7.317 8.192 -0.5590 0.0636 0.1559 + 835TIP3 H257129 1.823 7.344 8.220 -0.7070 -0.2213 -0.3177 + 836TIP3 OH257130 2.078 8.441 9.038 0.0300 -0.1340 0.0726 + 836TIP3 H157131 2.056 8.496 8.963 -0.6255 -1.1780 -0.5221 + 836TIP3 H257132 2.059 8.351 9.009 2.0679 -0.8108 0.6343 + 837TIP3 OH257133 1.407 2.458 7.184 0.0306 -0.2006 0.4356 + 837TIP3 H157134 1.385 2.369 7.212 -1.5077 -0.3350 -1.0354 + 837TIP3 H257135 1.450 2.446 7.099 0.3200 0.4314 0.4904 + 838TIP3 OH257136 6.738 4.420 13.039 -0.5402 0.3074 -0.2614 + 838TIP3 H157137 6.780 4.490 13.088 -0.9823 0.9030 -0.7227 + 838TIP3 H257138 6.781 4.340 13.070 -1.6847 0.5133 2.0230 + 839TIP3 OH257139 5.980 4.263 12.613 -0.4073 0.4112 0.2760 + 839TIP3 H157140 5.992 4.168 12.613 1.2099 0.5798 0.6773 + 839TIP3 H257141 5.888 4.275 12.634 -0.7308 -1.0734 -0.1534 + 840TIP3 OH257142 1.493 3.977 7.211 -0.8537 0.0725 -0.3651 + 840TIP3 H157143 1.460 3.892 7.241 -1.0069 -0.4699 -2.0129 + 840TIP3 H257144 1.504 3.967 7.117 0.4619 1.4579 -0.3907 + 841TIP3 OH257145 2.781 1.154 7.294 0.0798 0.0220 0.6529 + 841TIP3 H157146 2.864 1.162 7.248 0.1981 0.9200 1.0104 + 841TIP3 H257147 2.803 1.168 7.386 -0.4017 -0.1438 0.7941 + 842TIP3 OH257148 7.682 7.705 13.618 -0.0928 0.1909 -0.5476 + 842TIP3 H157149 7.730 7.658 13.549 -0.1308 0.5985 -0.8543 + 842TIP3 H257150 7.650 7.785 13.576 1.9670 1.6880 0.5419 + 843TIP3 OH257151 5.735 9.837 13.652 0.6554 -0.4354 -0.0296 + 843TIP3 H157152 5.676 9.775 13.610 0.8143 0.2745 -1.3751 + 843TIP3 H257153 5.792 9.783 13.707 0.3764 -1.4004 -0.6696 + 844TIP3 OH257154 9.018 1.350 11.030 -0.2979 0.2486 0.3280 + 844TIP3 H157155 9.042 1.288 10.961 0.5747 0.7446 0.1632 + 844TIP3 H257156 9.022 1.436 10.988 1.8215 0.7157 1.3335 + 845TIP3 OH257157 9.373 7.137 9.057 -0.0523 -0.6608 -0.0763 + 845TIP3 H157158 9.295 7.189 9.035 0.1192 -0.3368 0.0714 + 845TIP3 H257159 9.343 7.046 9.054 -0.4117 -0.5434 -0.1215 + 846TIP3 OH257160 3.348 11.008 8.440 -0.3959 -0.2284 0.2633 + 846TIP3 H157161 3.297 10.928 8.457 -1.0700 -0.8857 -3.8089 + 846TIP3 H257162 3.283 11.078 8.437 -0.7361 -0.5647 -1.8378 + 847TIP3 OH257163 0.571 2.037 13.127 -0.3097 -0.2246 -0.6822 + 847TIP3 H157164 0.570 1.952 13.081 0.5559 -0.5705 -0.0851 + 847TIP3 H257165 0.496 2.033 13.186 1.4568 -1.9026 1.6261 + 848TIP3 OH257166 8.992 4.639 8.846 0.5791 -0.3174 0.3921 + 848TIP3 H157167 9.049 4.688 8.905 1.7261 -1.1470 -0.0041 + 848TIP3 H257168 8.967 4.561 8.897 0.1323 -0.1688 0.4085 + 849TIP3 OH257169 9.615 9.495 7.846 -0.2356 -0.6196 -0.7321 + 849TIP3 H157170 9.677 9.448 7.901 -1.0272 -1.8301 -0.8340 + 849TIP3 H257171 9.658 9.579 7.827 0.5368 -0.6568 0.7488 + 850TIP3 OH257172 10.523 1.488 9.269 0.4484 -0.1826 -0.8312 + 850TIP3 H157173 10.454 1.550 9.244 1.0341 0.0510 -1.9111 + 850TIP3 H257174 10.579 1.482 9.192 1.4494 -0.6300 -0.0866 + 851TIP3 OH257175 6.117 9.662 14.401 -0.7042 -0.2113 -0.5732 + 851TIP3 H157176 6.100 9.640 14.309 -2.4081 -1.6737 0.0397 + 851TIP3 H257177 6.128 9.578 14.444 0.7759 0.4761 0.4893 + 852TIP3 OH257178 0.501 6.731 13.995 -0.3526 -0.0498 -0.4330 + 852TIP3 H157179 0.411 6.733 13.961 -0.1854 0.5797 -0.8642 + 852TIP3 H257180 0.556 6.738 13.917 0.1200 -1.8357 -0.3114 + 853TIP3 OH257181 0.984 4.150 6.966 0.0111 0.3791 0.3406 + 853TIP3 H157182 0.981 4.061 6.931 -0.2724 0.5338 -0.0280 + 853TIP3 H257183 0.892 4.177 6.971 0.1688 1.1894 -0.9017 + 854TIP3 OH257184 11.481 9.179 8.581 0.3204 -0.4818 -0.0285 + 854TIP3 H157185 11.422 9.191 8.506 1.5315 -0.5589 -1.0313 + 854TIP3 H257186 11.537 9.256 8.580 0.7245 -0.7657 0.4434 + 855TIP3 OH257187 0.395 9.218 10.285 0.5691 -0.6623 0.7193 + 855TIP3 H157188 0.401 9.126 10.311 -0.5088 -0.4681 1.7642 + 855TIP3 H257189 0.307 9.227 10.248 1.0997 -0.3049 -0.4975 + 856TIP3 OH257190 0.453 9.339 9.594 0.7954 -0.1387 0.8375 + 856TIP3 H157191 0.518 9.386 9.541 1.9136 0.4428 2.6515 + 856TIP3 H257192 0.424 9.268 9.537 2.1837 0.2499 -0.4428 + 857TIP3 OH257193 2.447 6.067 8.358 0.0722 0.0942 0.3826 + 857TIP3 H157194 2.494 6.096 8.280 0.3677 -1.0118 0.1299 + 857TIP3 H257195 2.461 5.972 8.360 -1.0485 -0.0708 1.0434 + 858TIP3 OH257196 3.129 7.503 14.054 -0.7292 -0.2880 0.2756 + 858TIP3 H157197 3.213 7.544 14.035 -1.5274 1.4729 0.3285 + 858TIP3 H257198 3.066 7.575 14.050 -2.3084 -1.6472 -0.2478 + 859TIP3 OH257199 4.345 0.524 9.305 -0.0985 0.4230 0.1263 + 859TIP3 H157200 4.312 0.578 9.233 1.7967 -0.5130 -1.5681 + 859TIP3 H257201 4.344 0.435 9.270 1.2231 -0.0106 1.1198 + 860TIP3 OH257202 3.870 2.888 11.857 0.0604 0.2734 0.8555 + 860TIP3 H157203 3.888 2.909 11.948 -0.1946 -0.6346 1.1215 + 860TIP3 H257204 3.897 2.797 11.846 0.2289 0.4146 -0.0170 + 861TIP3 OH257205 5.240 1.460 7.722 0.4382 -0.4223 0.3870 + 861TIP3 H157206 5.275 1.537 7.766 0.5095 -0.3408 0.1892 + 861TIP3 H257207 5.248 1.480 7.629 0.8218 -0.8273 0.3273 + 862TIP3 OH257208 0.733 6.554 10.172 -0.0755 0.0871 -0.5577 + 862TIP3 H157209 0.668 6.585 10.109 -0.7933 0.8007 0.4915 + 862TIP3 H257210 0.783 6.632 10.195 0.2054 -0.1746 -0.2731 + 863TIP3 OH257211 1.480 4.240 9.268 -0.3175 0.2618 -0.5771 + 863TIP3 H157212 1.433 4.234 9.184 1.2232 2.6440 -1.7248 + 863TIP3 H257213 1.448 4.165 9.318 -0.8281 -1.6900 -3.5196 + 864TIP3 OH257214 10.262 10.010 8.124 -0.2460 0.4761 -0.6791 + 864TIP3 H157215 10.265 9.977 8.213 -1.3552 -0.5379 -0.9920 + 864TIP3 H257216 10.203 9.950 8.078 0.3364 0.9557 -2.1039 + 865TIP3 OH257217 1.942 0.905 12.062 -0.4733 0.1624 0.5284 + 865TIP3 H157218 1.858 0.927 12.102 0.3189 2.7637 0.9481 + 865TIP3 H257219 2.006 0.917 12.133 0.2821 -1.9639 0.2769 + 866TIP3 OH257220 4.314 5.134 11.668 0.3879 -0.6848 0.2533 + 866TIP3 H157221 4.331 5.102 11.580 2.2606 2.3836 -0.6593 + 866TIP3 H257222 4.297 5.228 11.657 -1.0147 -0.5042 3.0273 + 867TIP3 OH257223 10.195 2.123 12.134 0.5988 0.2131 -0.7067 + 867TIP3 H157224 10.216 2.194 12.073 -1.6649 2.3867 0.8713 + 867TIP3 H257225 10.254 2.138 12.208 1.1135 -0.4774 -0.9652 + 868TIP3 OH257226 6.314 2.243 14.391 -0.5443 0.1713 -0.1924 + 868TIP3 H157227 6.344 2.320 14.343 -1.2208 0.8631 0.4692 + 868TIP3 H257228 6.306 2.175 14.325 -0.2941 0.7684 -0.8515 + 869TIP3 OH257229 8.746 2.851 9.784 -0.3856 -0.1835 -0.1627 + 869TIP3 H157230 8.710 2.920 9.730 -1.9269 0.1950 1.2727 + 869TIP3 H257231 8.722 2.874 9.874 -0.2801 -2.1679 0.4428 + 870TIP3 OH257232 2.579 4.211 9.000 -0.1363 0.0539 0.0434 + 870TIP3 H157233 2.513 4.261 9.048 -0.4248 -0.1462 -0.1433 + 870TIP3 H257234 2.645 4.276 8.976 0.5019 -0.0078 1.5347 + 871TIP3 OH257235 5.224 6.442 10.339 0.1241 0.0304 0.8042 + 871TIP3 H157236 5.168 6.478 10.406 -0.9019 1.4920 -0.7561 + 871TIP3 H257237 5.168 6.383 10.289 0.5665 -0.1897 0.5556 + 872TIP3 OH257238 2.986 9.292 9.889 0.3443 -0.0767 -1.0051 + 872TIP3 H157239 3.066 9.313 9.841 1.1810 -0.7467 0.0455 + 872TIP3 H257240 3.017 9.244 9.966 -0.9903 0.4997 -0.0784 + 873TIP3 OH257241 7.716 1.270 12.258 -0.4917 0.1045 0.4892 + 873TIP3 H157242 7.758 1.195 12.301 1.6057 1.1019 0.3192 + 873TIP3 H257243 7.729 1.254 12.164 -0.6191 0.3584 0.4275 + 874TIP3 OH257244 7.670 2.362 7.883 0.0473 0.0960 0.0142 + 874TIP3 H157245 7.700 2.278 7.847 0.1196 -0.9427 2.2892 + 874TIP3 H257246 7.575 2.351 7.892 0.2330 -0.4110 1.7549 + 875TIP3 OH257247 6.718 7.722 8.998 -0.7176 -0.0833 -0.5680 + 875TIP3 H157248 6.667 7.686 9.071 -2.4988 -0.4627 -1.9353 + 875TIP3 H257249 6.711 7.656 8.929 -1.3671 1.4329 -2.0112 + 876TIP3 OH257250 1.319 6.714 8.820 0.4122 -0.5425 0.0965 + 876TIP3 H157251 1.410 6.743 8.822 0.2410 -0.0324 0.7474 + 876TIP3 H257252 1.322 6.626 8.781 1.1166 -0.3080 -0.3788 + 877TIP3 OH257253 10.858 4.358 7.210 0.1138 -0.5351 0.4295 + 877TIP3 H157254 10.786 4.405 7.168 0.8218 0.0976 -0.1048 + 877TIP3 H257255 10.920 4.427 7.235 0.7431 -1.1068 0.4776 + 878TIP3 OH257256 1.045 0.855 7.323 -0.2580 0.1171 -0.1625 + 878TIP3 H157257 1.031 0.944 7.355 0.0359 0.0135 0.2749 + 878TIP3 H257258 1.064 0.865 7.230 -1.7394 0.3813 -0.4582 + 879TIP3 OH257259 7.922 1.622 11.787 0.3475 -0.1529 0.0673 + 879TIP3 H157260 7.886 1.569 11.717 0.7747 2.0023 -1.9002 + 879TIP3 H257261 7.850 1.682 11.811 1.3872 1.7807 -1.3997 + 880TIP3 OH257262 10.495 5.966 11.900 -0.1625 -0.4853 -0.0187 + 880TIP3 H157263 10.434 5.977 11.827 -1.2220 0.2311 0.9291 + 880TIP3 H257264 10.540 6.050 11.906 -1.0427 -0.0620 0.9624 + 881TIP3 OH257265 9.154 6.541 11.422 0.3503 -0.3111 -0.6920 + 881TIP3 H157266 9.125 6.450 11.429 -0.8344 -0.0141 -1.4308 + 881TIP3 H257267 9.081 6.587 11.380 0.4367 1.2314 0.7163 + 882TIP3 OH257268 7.290 10.489 10.205 -0.5136 0.8546 -0.5832 + 882TIP3 H157269 7.211 10.474 10.257 0.4064 -0.6709 0.4506 + 882TIP3 H257270 7.336 10.558 10.252 -0.5889 0.8031 -0.4299 + 883TIP3 OH257271 6.317 6.287 11.784 0.3304 0.6214 0.3067 + 883TIP3 H157272 6.311 6.217 11.849 1.9005 1.7515 1.7779 + 883TIP3 H257273 6.365 6.357 11.829 0.1337 2.0649 -1.5945 + 884TIP3 OH257274 7.290 0.301 7.628 -0.1700 -0.1053 -0.4627 + 884TIP3 H157275 7.360 0.244 7.598 1.3128 0.1957 2.1086 + 884TIP3 H257276 7.324 0.390 7.616 0.3790 0.0299 1.6228 + 885TIP3 OH257277 7.211 0.970 8.264 0.0947 0.1790 -0.1513 + 885TIP3 H157278 7.200 1.062 8.244 1.8678 0.7539 1.1800 + 885TIP3 H257279 7.238 0.930 8.181 -0.4314 0.8894 -0.6754 + 886TIP3 OH257280 3.469 10.470 13.748 0.4037 -0.2626 0.0724 + 886TIP3 H157281 3.398 10.434 13.801 0.8601 -1.4985 -0.1234 + 886TIP3 H257282 3.508 10.538 13.803 -0.9493 0.4861 0.1540 + 887TIP3 OH257283 11.281 4.016 10.892 0.0007 0.2403 -0.3961 + 887TIP3 H157284 11.366 3.974 10.907 -0.6814 -1.2261 -0.4645 + 887TIP3 H257285 11.218 3.944 10.895 -1.2558 1.3074 -0.2899 + 888TIP3 OH257286 8.497 10.051 8.030 -0.0290 0.5770 0.5102 + 888TIP3 H157287 8.521 10.016 7.945 -1.8615 -0.8066 0.4890 + 888TIP3 H257288 8.562 10.015 8.091 0.3664 0.2846 -0.0794 + 889TIP3 OH257289 10.371 9.958 12.783 -1.0463 -0.3906 -0.3736 + 889TIP3 H157290 10.347 9.934 12.694 -1.9624 0.5490 -0.3918 + 889TIP3 H257291 10.320 10.037 12.802 1.9943 1.7630 -0.4263 + 890TIP3 OH257292 7.895 5.372 7.552 -0.0466 0.4062 0.4500 + 890TIP3 H157293 7.984 5.367 7.519 -0.1646 -1.6224 0.3137 + 890TIP3 H257294 7.905 5.372 7.647 0.1521 2.7870 0.4856 + 891TIP3 OH257295 7.575 1.370 11.353 -0.3423 -0.4731 0.1592 + 891TIP3 H157296 7.583 1.442 11.291 1.9677 0.3961 1.3148 + 891TIP3 H257297 7.647 1.385 11.415 -0.2445 -3.3564 0.8761 + 892TIP3 OH257298 10.251 8.896 7.535 0.7710 -0.5491 -0.6532 + 892TIP3 H157299 10.227 8.933 7.451 0.4628 -1.3378 -0.9180 + 892TIP3 H257300 10.269 8.972 7.591 0.8325 -0.0259 -1.3824 + 893TIP3 OH257301 6.618 8.179 13.259 -0.6099 0.5489 -0.2872 + 893TIP3 H157302 6.616 8.092 13.297 0.1814 0.4930 -0.3532 + 893TIP3 H257303 6.536 8.220 13.286 0.4138 0.9425 2.4648 + 894TIP3 OH257304 11.298 9.409 9.206 0.2180 -0.2762 -0.0138 + 894TIP3 H157305 11.233 9.479 9.213 1.5198 1.2026 -1.5800 + 894TIP3 H257306 11.381 9.456 9.193 0.9010 -2.0666 -2.9504 + 895TIP3 OH257307 3.240 9.226 11.252 -0.5755 0.1987 -0.0312 + 895TIP3 H157308 3.193 9.292 11.302 -0.5479 0.2703 -0.0994 + 895TIP3 H257309 3.276 9.274 11.177 -0.5141 0.1167 -0.0539 + 896TIP3 OH257310 4.004 8.604 8.509 -0.3735 0.7366 -0.0673 + 896TIP3 H157311 3.963 8.518 8.504 -1.8846 1.4376 -0.4772 + 896TIP3 H257312 3.971 8.641 8.591 2.1707 0.0518 1.3721 + 897TIP3 OH257313 9.283 3.229 10.694 -0.0817 -0.2543 -0.2229 + 897TIP3 H157314 9.256 3.277 10.616 1.4571 1.5089 0.2661 + 897TIP3 H257315 9.308 3.142 10.661 2.4846 1.0717 -2.0984 + 898TIP3 OH257316 2.235 6.757 13.504 0.0809 0.1760 -0.3268 + 898TIP3 H157317 2.256 6.664 13.493 0.6074 0.3853 -1.1851 + 898TIP3 H257318 2.319 6.802 13.492 -0.0715 0.7337 0.6083 + 899TIP3 OH257319 8.753 9.934 10.289 -0.1213 -0.2270 -0.2779 + 899TIP3 H157320 8.680 9.993 10.272 1.5859 1.8345 -0.9481 + 899TIP3 H257321 8.788 9.914 10.202 1.6688 1.0081 0.0953 + 900TIP3 OH257322 6.128 10.267 8.667 0.3225 0.7190 -0.3541 + 900TIP3 H157323 6.053 10.326 8.672 0.3846 0.8377 -0.8043 + 900TIP3 H257324 6.108 10.207 8.596 1.3031 1.6884 -1.4870 + 901TIP3 OH257325 6.192 2.317 11.699 -0.1985 0.2490 0.1833 + 901TIP3 H157326 6.208 2.363 11.782 0.9439 -2.4614 1.6036 + 901TIP3 H257327 6.113 2.265 11.715 -0.3818 0.2401 -0.7019 + 902TIP3 OH257328 8.842 1.402 8.247 -0.0705 0.3687 -0.3783 + 902TIP3 H157329 8.848 1.332 8.182 1.3607 1.0677 -1.0511 + 902TIP3 H257330 8.810 1.359 8.326 1.4242 -1.1910 -0.5606 + 903TIP3 OH257331 8.443 10.330 12.642 -0.2412 0.1805 -0.2520 + 903TIP3 H157332 8.430 10.248 12.689 0.4888 0.1703 -0.0522 + 903TIP3 H257333 8.504 10.379 12.697 -1.2221 1.1626 -0.0091 + 904TIP3 OH257334 3.934 8.675 9.708 -0.3608 0.4057 0.1848 + 904TIP3 H157335 3.959 8.764 9.731 -0.0139 0.2015 0.6030 + 904TIP3 H257336 3.842 8.668 9.735 -0.6278 0.8802 -0.5654 + 905TIP3 OH257337 10.610 3.395 9.162 -0.6290 -0.1114 -0.0275 + 905TIP3 H157338 10.565 3.447 9.229 -0.1014 -1.7369 1.6786 + 905TIP3 H257339 10.540 3.361 9.106 -1.2583 -0.1739 0.7879 + 906TIP3 OH257340 8.764 1.331 12.246 -0.6593 0.6134 0.0140 + 906TIP3 H157341 8.751 1.403 12.184 2.2992 2.1472 1.0061 + 906TIP3 H257342 8.796 1.258 12.193 1.1500 1.6810 -0.4377 + 907TIP3 OH257343 4.591 9.918 10.689 -0.0820 0.0760 0.0125 + 907TIP3 H157344 4.530 9.937 10.617 -0.7504 0.1553 0.5843 + 907TIP3 H257345 4.564 9.831 10.720 0.1164 0.0968 0.2459 + 908TIP3 OH257346 7.612 11.253 8.549 0.4993 0.0717 0.5886 + 908TIP3 H157347 7.603 11.239 8.644 0.5610 -1.3285 0.4081 + 908TIP3 H257348 7.620 11.165 8.513 0.1686 0.5815 -0.7625 + 909TIP3 OH257349 9.620 2.687 12.216 0.0066 0.1884 -0.2312 + 909TIP3 H157350 9.699 2.722 12.175 -0.0980 -0.0874 -0.6726 + 909TIP3 H257351 9.554 2.686 12.147 -0.3199 0.2009 0.0740 + 910TIP3 OH257352 10.789 4.256 9.756 0.4731 -0.5831 0.5687 + 910TIP3 H157353 10.726 4.278 9.687 2.9856 1.3246 -1.3338 + 910TIP3 H257354 10.745 4.191 9.810 -3.2013 0.8928 -0.3973 + 911TIP3 OH257355 5.140 2.699 9.505 -0.1910 0.3621 0.3465 + 911TIP3 H157356 5.109 2.765 9.444 -0.1353 1.4631 1.4733 + 911TIP3 H257357 5.194 2.748 9.568 -0.0301 -0.7751 1.1231 + 912TIP3 OH257358 1.431 1.921 10.105 -0.3894 -0.0611 0.2985 + 912TIP3 H157359 1.430 1.968 10.021 1.9638 1.3861 1.0036 + 912TIP3 H257360 1.417 1.989 10.171 -0.0392 -0.8430 1.1965 + 913TIP3 OH257361 9.633 5.208 11.698 -0.0799 -0.5573 -0.4621 + 913TIP3 H157362 9.716 5.201 11.650 -0.2890 0.6812 -1.0329 + 913TIP3 H257363 9.577 5.143 11.656 -0.0716 0.0976 -1.5324 + 914TIP3 OH257364 0.416 3.148 12.699 -0.1324 0.2484 0.4847 + 914TIP3 H157365 0.377 3.109 12.621 1.0969 0.3601 -0.2137 + 914TIP3 H257366 0.397 3.241 12.691 -0.1042 0.2451 0.3781 + 915TIP3 OH257367 2.833 9.223 11.118 0.1545 0.7452 -0.0499 + 915TIP3 H157368 2.806 9.176 11.039 1.1813 -0.2366 0.1600 + 915TIP3 H257369 2.902 9.282 11.088 1.7510 -0.8412 0.3615 + 916TIP3 OH257370 11.554 2.120 12.841 0.7404 -0.3625 -0.2467 + 916TIP3 H157371 11.561 2.135 12.746 -2.3439 1.2249 -0.3896 + 916TIP3 H257372 11.509 2.199 12.873 1.1605 -1.1397 2.4707 + 917TIP3 OH257373 8.996 3.571 11.240 0.1787 0.7379 -0.8216 + 917TIP3 H157374 8.965 3.485 11.212 0.9495 1.0370 -2.7322 + 917TIP3 H257375 8.978 3.573 11.334 2.0724 -2.3966 -0.2135 + 918TIP3 OH257376 3.427 6.898 7.985 0.1920 0.1334 -0.0789 + 918TIP3 H157377 3.498 6.836 7.971 -0.8799 -0.9399 -0.9953 + 918TIP3 H257378 3.408 6.934 7.898 -0.8655 -0.1591 0.0148 + 919TIP3 OH257379 6.841 5.060 9.203 0.4123 0.1065 -0.2796 + 919TIP3 H157380 6.794 5.143 9.197 -1.4403 -0.5455 2.9194 + 919TIP3 H257381 6.922 5.082 9.249 -0.7205 0.0206 1.8601 + 920TIP3 OH257382 8.786 2.347 8.472 0.0625 -0.0637 0.2889 + 920TIP3 H157383 8.738 2.419 8.514 0.8404 1.3260 -1.1144 + 920TIP3 H257384 8.718 2.282 8.454 -0.9591 0.9690 0.2205 + 921TIP3 OH257385 10.985 4.773 13.307 0.4113 0.0460 0.5992 + 921TIP3 H157386 10.909 4.781 13.249 1.0712 0.9892 -0.1570 + 921TIP3 H257387 11.027 4.691 13.281 -0.1246 -0.2911 0.7722 + 922TIP3 OH257388 3.760 10.311 9.523 -0.1760 0.1940 0.1452 + 922TIP3 H157389 3.665 10.307 9.521 -0.3789 2.6372 1.5671 + 922TIP3 H257390 3.787 10.223 9.550 -2.1467 -0.0431 1.5028 + 923TIP3 OH257391 2.002 4.516 12.477 -0.0667 0.0010 0.2925 + 923TIP3 H157392 1.966 4.568 12.548 -1.0262 0.9107 -0.8225 + 923TIP3 H257393 2.029 4.434 12.518 -0.9037 0.3834 1.6387 + 924TIP3 OH257394 9.263 5.207 11.317 0.2827 -0.4181 0.3882 + 924TIP3 H157395 9.278 5.133 11.377 -2.5177 -0.5843 1.0010 + 924TIP3 H257396 9.189 5.180 11.263 2.0743 0.1370 -2.6053 + 925TIP3 OH257397 5.415 1.277 13.926 -0.3607 -0.3229 -0.3049 + 925TIP3 H157398 5.509 1.263 13.927 -0.0409 1.5113 -1.1398 + 925TIP3 H257399 5.379 1.197 13.887 0.5525 -2.1508 2.2759 + 926TIP3 OH257400 10.475 11.410 10.688 0.1681 -0.5237 0.6644 + 926TIP3 H157401 10.406 11.365 10.737 -0.8883 0.2049 -0.1052 + 926TIP3 H257402 10.546 11.346 10.683 0.6636 -0.3592 3.8121 + 927TIP3 OH257403 7.003 3.064 9.871 -0.0215 0.0125 -0.2667 + 927TIP3 H157404 7.073 3.057 9.806 0.3329 0.2517 0.0787 + 927TIP3 H257405 7.037 3.126 9.936 -0.6717 0.3439 -0.2332 + 928TIP3 OH257406 4.612 9.557 14.661 0.0747 0.3125 0.0778 + 928TIP3 H157407 4.571 9.627 14.711 0.5926 0.2817 0.5608 + 928TIP3 H257408 4.638 9.492 14.726 -0.0398 -0.1504 -0.3245 + 929TIP3 OH257409 7.858 7.326 12.980 0.3938 0.3196 -0.1565 + 929TIP3 H157410 7.767 7.308 13.006 0.6370 -1.1354 -0.2348 + 929TIP3 H257411 7.857 7.318 12.884 0.5710 0.4567 -0.1701 + 930TIP3 OH257412 10.958 11.424 7.787 -0.2899 -0.2923 -0.2827 + 930TIP3 H157413 10.873 11.407 7.748 -0.6284 2.5984 -1.0635 + 930TIP3 H257414 11.019 11.366 7.740 -1.0566 1.3125 -3.5576 + 931TIP3 OH257415 0.799 8.300 10.484 -0.2362 0.3927 -0.4963 + 931TIP3 H157416 0.771 8.389 10.507 -1.0913 -0.0792 0.3993 + 931TIP3 H257417 0.880 8.312 10.435 0.1603 1.6270 0.4102 + 932TIP3 OH257418 8.983 8.175 12.660 -0.6504 0.4252 0.0579 + 932TIP3 H157419 9.049 8.227 12.705 0.6006 -2.5029 1.9342 + 932TIP3 H257420 8.915 8.238 12.635 0.9877 2.9771 1.5868 + 933TIP3 OH257421 11.130 10.131 8.852 0.0894 -0.4020 0.1929 + 933TIP3 H157422 11.149 10.066 8.919 -0.6157 0.6651 1.4609 + 933TIP3 H257423 11.216 10.159 8.820 0.4286 -0.9516 0.6154 + 934TIP3 OH257424 2.429 5.510 12.766 -0.1528 -0.3779 0.2811 + 934TIP3 H157425 2.380 5.589 12.745 0.4594 -0.6225 -2.3944 + 934TIP3 H257426 2.447 5.517 12.860 1.2167 3.3972 -0.1243 + 935TIP3 OH257427 0.521 3.756 7.464 -0.4474 0.2945 0.0201 + 935TIP3 H157428 0.576 3.715 7.397 -0.3712 -0.9167 0.7930 + 935TIP3 H257429 0.479 3.829 7.419 -0.1117 -0.2619 -1.2503 + 936TIP3 OH257430 2.767 9.160 14.163 0.1513 0.4384 -0.4131 + 936TIP3 H157431 2.782 9.240 14.213 -0.0398 0.5219 -0.4865 + 936TIP3 H257432 2.830 9.097 14.199 2.7599 1.5844 -2.6641 + 937TIP3 OH257433 10.139 5.421 13.087 -0.0961 -0.2197 0.2760 + 937TIP3 H157434 10.045 5.435 13.092 -0.0311 0.1007 0.6188 + 937TIP3 H257435 10.159 5.366 13.162 -0.2536 -1.6930 -0.7207 + 938TIP3 OH257436 7.358 9.307 7.928 -0.6262 -0.0476 -0.0780 + 938TIP3 H157437 7.275 9.324 7.882 -0.2291 2.6597 0.0703 + 938TIP3 H257438 7.334 9.246 7.998 -2.3656 0.2055 -0.3940 + 939TIP3 OH257439 5.945 6.986 13.506 0.2091 -0.0892 -0.2119 + 939TIP3 H157440 6.002 7.051 13.464 0.1216 1.2935 1.6585 + 939TIP3 H257441 5.936 6.916 13.441 2.7147 0.3854 -1.1888 + 940TIP3 OH257442 4.413 8.029 13.262 0.3679 0.2036 -0.0031 + 940TIP3 H157443 4.429 7.999 13.172 0.1464 -0.7522 0.2668 + 940TIP3 H257444 4.388 8.121 13.252 2.0604 0.6302 -0.7781 + 941TIP3 OH257445 2.519 9.166 9.744 -0.2371 -0.3256 -0.4217 + 941TIP3 H157446 2.488 9.207 9.824 -1.3327 1.3429 -1.6311 + 941TIP3 H257447 2.614 9.174 9.748 -0.3830 1.9740 -0.3674 + 942TIP3 OH257448 5.524 3.871 12.080 0.1881 -0.5490 0.2236 + 942TIP3 H157449 5.605 3.913 12.049 -0.1689 -0.8473 -1.2191 + 942TIP3 H257450 5.455 3.934 12.058 -0.3930 -1.9057 -2.2690 + 943TIP3 OH257451 7.681 0.191 9.134 -0.4284 0.1210 -0.3714 + 943TIP3 H157452 7.689 0.214 9.041 0.4667 -2.4693 -1.0267 + 943TIP3 H257453 7.749 0.124 9.147 -0.6809 0.2771 2.1183 + 944TIP3 OH257454 3.331 5.111 13.755 -0.1517 0.2234 -0.7031 + 944TIP3 H157455 3.345 5.178 13.688 -0.5510 -0.1291 -1.1374 + 944TIP3 H257456 3.334 5.160 13.838 -0.9415 0.8687 -1.0423 + 945TIP3 OH257457 2.079 2.760 8.708 0.2548 -0.0518 0.3689 + 945TIP3 H157458 2.167 2.797 8.712 0.3997 -0.4711 1.1874 + 945TIP3 H257459 2.068 2.735 8.617 0.7962 0.4488 0.1570 + 946TIP3 OH257460 11.365 8.986 12.106 0.4233 -0.0619 -0.1532 + 946TIP3 H157461 11.407 9.040 12.040 -0.4131 0.3025 -0.3944 + 946TIP3 H257462 11.336 8.908 12.059 -1.4679 0.8343 -0.5576 + 947TIP3 OH257463 11.391 9.221 9.977 -0.1998 -0.1414 0.0049 + 947TIP3 H157464 11.467 9.182 9.934 -0.4827 -2.2805 1.3140 + 947TIP3 H257465 11.379 9.169 10.057 -1.3257 1.9592 1.2840 + 948TIP3 OH257466 10.824 0.417 11.497 0.4784 0.4032 -0.4782 + 948TIP3 H157467 10.746 0.472 11.494 -0.1229 -0.4195 -0.3363 + 948TIP3 H257468 10.858 0.428 11.585 0.3025 0.4553 -0.4173 + 949TIP3 OH257469 4.018 1.799 14.082 -0.2776 -0.4619 -0.0437 + 949TIP3 H157470 3.944 1.745 14.111 1.3343 -1.1175 3.3584 + 949TIP3 H257471 4.048 1.842 14.162 2.3317 0.6539 -1.5272 + 950TIP3 OH257472 8.050 2.277 12.188 0.2209 -0.3315 -0.4984 + 950TIP3 H157473 8.002 2.300 12.109 -0.6484 1.3388 0.4477 + 950TIP3 H257474 7.985 2.236 12.245 -0.1471 1.7272 0.6936 + 951TIP3 OH257475 10.373 5.321 12.310 0.5492 0.5664 -0.1367 + 951TIP3 H157476 10.323 5.320 12.229 1.0134 0.1273 -0.4184 + 951TIP3 H257477 10.465 5.317 12.283 0.6826 -1.5769 0.4325 + 952TIP3 OH257478 8.512 3.057 9.095 1.0141 0.4967 0.0393 + 952TIP3 H157479 8.535 3.075 9.004 0.0260 0.4824 -0.2254 + 952TIP3 H257480 8.552 2.972 9.114 1.5302 0.6661 -0.2589 + 953TIP3 OH257481 2.604 1.578 8.519 0.1053 -0.0435 0.0413 + 953TIP3 H157482 2.664 1.611 8.586 0.5665 -2.4157 0.9062 + 953TIP3 H257483 2.661 1.553 8.447 0.3358 -2.6042 0.9880 + 954TIP3 OH257484 2.137 5.134 12.267 -0.2495 0.0888 0.2475 + 954TIP3 H157485 2.110 5.060 12.213 -3.5326 0.6179 0.9662 + 954TIP3 H257486 2.073 5.202 12.248 0.3337 1.3567 2.5153 + 955TIP3 OH257487 1.578 9.970 9.645 0.0181 0.1700 0.4290 + 955TIP3 H157488 1.611 9.884 9.621 -0.2818 0.4726 -1.2675 + 955TIP3 H257489 1.637 10.032 9.601 -1.9454 0.7267 -1.6777 + 956TIP3 OH257490 0.492 1.631 8.947 -0.5661 -0.3151 0.0529 + 956TIP3 H157491 0.485 1.672 8.861 -0.1595 0.9975 0.6198 + 956TIP3 H257492 0.419 1.667 8.998 0.2470 0.3150 0.7994 + 957TIP3 OH257493 4.150 3.007 13.168 -0.5740 0.0497 -0.1825 + 957TIP3 H157494 4.089 3.073 13.198 -0.9390 -0.4382 0.1602 + 957TIP3 H257495 4.119 2.925 13.207 -0.3305 -0.3826 -0.8674 + 958TIP3 OH257496 2.547 0.104 14.699 0.2235 0.7996 0.1837 + 958TIP3 H157497 2.575 0.184 14.655 -2.0981 1.3132 -0.4997 + 958TIP3 H257498 2.628 0.056 14.715 1.4597 2.1962 -1.5167 + 959TIP3 OH257499 11.343 1.466 13.014 0.3803 -0.0754 -0.2628 + 959TIP3 H157500 11.347 1.371 13.021 0.1295 -0.1545 -1.1657 + 959TIP3 H257501 11.368 1.497 13.102 -1.2277 -0.9927 0.5658 + 960TIP3 OH257502 2.690 0.514 12.312 -0.5649 -0.0316 -0.3326 + 960TIP3 H157503 2.641 0.435 12.289 -0.7899 -0.0181 0.0909 + 960TIP3 H257504 2.625 0.583 12.313 -0.3896 0.1396 -0.5776 + 961TIP3 OH257505 11.292 9.898 14.963 0.3881 0.1599 -0.0770 + 961TIP3 H157506 11.339 9.847 14.897 -0.1084 -1.2174 0.5816 + 961TIP3 H257507 11.235 9.956 14.913 -1.4332 -2.2014 -0.9597 + 962TIP3 OH257508 10.072 3.843 11.494 0.1729 -0.1603 0.4741 + 962TIP3 H157509 10.071 3.847 11.398 1.6977 0.9286 0.4708 + 962TIP3 H257510 10.046 3.931 11.522 2.4457 0.4335 0.9702 + 963TIP3 OH257511 7.075 5.270 13.616 -0.4231 0.4195 -0.1119 + 963TIP3 H157512 7.031 5.254 13.532 0.5034 2.1237 -0.9936 + 963TIP3 H257513 7.169 5.270 13.593 -0.2162 2.8304 0.5012 + 964TIP3 OH257514 5.615 3.857 10.724 0.0294 0.0893 0.1231 + 964TIP3 H157515 5.650 3.769 10.739 0.3063 -0.1018 -1.4223 + 964TIP3 H257516 5.684 3.916 10.754 -0.2342 -0.2056 1.3423 + 965TIP3 OH257517 9.645 11.457 10.676 -0.2411 0.1967 0.4341 + 965TIP3 H157518 9.617 11.549 10.678 1.5848 0.7866 1.0689 + 965TIP3 H257519 9.641 11.429 10.767 -1.9997 -0.7884 0.0927 + 966TIP3 OH257520 4.393 8.623 7.983 0.3592 -0.1746 -0.0403 + 966TIP3 H157521 4.335 8.554 8.014 0.1941 0.5497 1.3532 + 966TIP3 H257522 4.481 8.594 8.006 0.3521 -0.2458 -0.1036 + 967TIP3 OH257523 0.532 9.559 12.776 -0.0775 -0.1242 0.7437 + 967TIP3 H157524 0.582 9.519 12.847 -0.4891 -0.1301 1.0363 + 967TIP3 H257525 0.451 9.508 12.772 -1.3895 1.6907 2.2716 + 968TIP3 OH257526 0.894 9.749 6.732 -0.2417 0.8550 -0.1293 + 968TIP3 H157527 0.924 9.668 6.774 0.0426 0.8794 -0.2835 + 968TIP3 H257528 0.846 9.795 6.800 -0.2971 0.6157 -0.0026 + 969TIP3 OH257529 6.734 8.289 11.099 -0.1528 -0.6739 0.2454 + 969TIP3 H157530 6.783 8.248 11.171 1.6027 0.9231 0.0484 + 969TIP3 H257531 6.802 8.317 11.038 -1.4983 -0.2892 -1.1205 + 970TIP3 OH257532 7.156 0.514 9.593 0.4272 0.1671 -0.4270 + 970TIP3 H157533 7.118 0.434 9.557 -0.0273 -0.0342 0.4930 + 970TIP3 H257534 7.251 0.499 9.588 0.3464 -0.7353 0.3925 + 971TIP3 OH257535 8.224 8.598 9.198 -0.1918 -0.2925 -0.3003 + 971TIP3 H157536 8.222 8.528 9.263 -1.1214 1.0139 1.1680 + 971TIP3 H257537 8.135 8.635 9.199 0.3427 1.0979 -0.7894 + 972TIP3 OH257538 2.363 5.175 12.456 -0.6652 -0.5099 -0.2723 + 972TIP3 H157539 2.296 5.167 12.388 -0.2271 -1.1755 -0.6359 + 972TIP3 H257540 2.421 5.101 12.441 0.5455 0.4359 -0.3710 + 973TIP3 OH257541 11.331 10.719 10.733 -0.3130 -0.6541 -0.3281 + 973TIP3 H157542 11.391 10.694 10.663 0.9116 1.2742 -0.0231 + 973TIP3 H257543 11.324 10.640 10.787 1.1433 -1.2468 -0.9439 + 974TIP3 OH257544 4.558 0.904 9.098 -0.1427 -0.0557 0.2324 + 974TIP3 H157545 4.614 0.980 9.088 -0.3301 0.1102 0.4577 + 974TIP3 H257546 4.487 0.918 9.035 -0.4210 0.1742 0.6004 + 975TIP3 OH257547 9.740 10.102 9.245 0.0796 0.1862 0.3829 + 975TIP3 H157548 9.709 10.191 9.226 0.3957 0.7362 2.2535 + 975TIP3 H257549 9.834 10.111 9.258 0.0976 -0.3984 0.7137 + 976TIP3 OH257550 9.295 9.172 8.224 0.3590 0.1716 0.2453 + 976TIP3 H157551 9.215 9.219 8.203 -1.5298 -2.0638 1.9448 + 976TIP3 H257552 9.332 9.220 8.298 -0.1706 0.4354 0.3445 + 977TIP3 OH257553 2.790 1.675 10.577 -0.1192 -0.7427 0.4034 + 977TIP3 H157554 2.714 1.719 10.539 0.7923 -0.5846 -1.3500 + 977TIP3 H257555 2.830 1.628 10.504 1.1883 -1.2323 1.3868 + 978TIP3 OH257556 3.880 3.879 10.310 0.1497 -0.0183 -0.1417 + 978TIP3 H157557 3.900 3.917 10.396 -0.6976 0.5886 -0.2082 + 978TIP3 H257558 3.958 3.898 10.258 2.0337 -3.0361 1.2806 + 979TIP3 OH257559 1.855 5.828 13.295 -0.0023 0.8204 -0.2368 + 979TIP3 H157560 1.938 5.874 13.300 1.3067 -1.1469 -2.2335 + 979TIP3 H257561 1.790 5.897 13.281 1.3379 2.3321 0.6458 + 980TIP3 OH257562 7.462 1.417 14.691 -0.3339 0.1235 -0.3473 + 980TIP3 H157563 7.544 1.450 14.729 0.0142 0.8027 -1.6294 + 980TIP3 H257564 7.462 1.452 14.601 -1.2940 -1.1232 -0.8547 + 981TIP3 OH257565 3.196 11.139 9.640 -0.1727 -0.5900 -0.0825 + 981TIP3 H157566 3.122 11.195 9.619 1.2065 1.6657 0.7009 + 981TIP3 H257567 3.157 11.061 9.680 -2.0882 1.3453 2.0939 + 982TIP3 OH257568 1.084 8.873 9.000 0.7912 -0.4205 0.4944 + 982TIP3 H157569 1.123 8.810 8.939 -0.5248 -0.1782 -0.6450 + 982TIP3 H257570 1.065 8.821 9.078 0.7431 -1.1979 -0.0171 + 983TIP3 OH257571 3.601 2.344 11.254 0.2213 -0.1208 -0.2180 + 983TIP3 H157572 3.550 2.424 11.265 -1.1857 -1.2743 2.3777 + 983TIP3 H257573 3.582 2.316 11.164 -2.2198 0.5288 0.0323 + 984TIP3 OH257574 3.384 0.102 10.007 0.3725 0.6892 -0.4184 + 984TIP3 H157575 3.436 0.024 9.989 -1.2648 -0.4013 -0.5714 + 984TIP3 H257576 3.304 0.069 10.048 -0.0991 2.3355 0.0457 + 985TIP3 OH257577 4.567 6.826 9.477 -0.4906 0.9670 0.3704 + 985TIP3 H157578 4.615 6.772 9.541 -1.0770 -0.0583 -0.0367 + 985TIP3 H257579 4.476 6.821 9.506 -0.7136 0.7490 -0.3597 + 986TIP3 OH257580 4.138 7.567 9.542 -0.3479 -0.4389 0.0401 + 986TIP3 H157581 4.217 7.588 9.492 -0.2064 -2.3127 -0.6125 + 986TIP3 H257582 4.066 7.576 9.480 -0.7148 1.4860 0.6938 + 987TIP3 OH257583 7.126 5.791 8.547 -0.4593 0.1421 -1.0649 + 987TIP3 H157584 7.115 5.874 8.593 1.4473 -1.3618 2.5046 + 987TIP3 H257585 7.038 5.754 8.543 -0.7033 0.1072 2.1749 + 988TIP3 OH257586 11.259 0.610 8.200 -0.2711 -0.3827 0.3060 + 988TIP3 H157587 11.278 0.561 8.120 3.9730 -0.3152 1.0053 + 988TIP3 H257588 11.219 0.546 8.259 -2.3451 -0.7341 -1.3576 + 989TIP3 OH257589 2.620 9.452 11.053 -0.2311 -0.7175 -0.0994 + 989TIP3 H157590 2.554 9.393 11.018 0.1282 0.5163 -3.1306 + 989TIP3 H257591 2.575 9.535 11.064 0.6804 0.0984 -2.0592 + 990TIP3 OH257592 8.242 3.417 10.928 0.5023 -0.7364 0.7263 + 990TIP3 H157593 8.246 3.354 10.856 0.7965 0.6454 -0.5261 + 990TIP3 H257594 8.151 3.445 10.930 0.4354 -0.9753 1.0848 + 991TIP3 OH257595 5.374 2.925 9.298 0.6170 -0.3316 0.1860 + 991TIP3 H157596 5.290 2.896 9.334 0.6545 2.4638 2.8623 + 991TIP3 H257597 5.350 2.987 9.229 0.5222 -0.9028 -0.3029 + 992TIP3 OH257598 10.570 4.835 13.373 -0.7124 -0.3326 -0.1109 + 992TIP3 H157599 10.643 4.842 13.434 -0.4984 -1.8577 -0.1350 + 992TIP3 H257600 10.553 4.741 13.367 -0.1129 -0.3480 -3.1004 + 993TIP3 OH257601 3.052 5.696 11.454 -0.7177 -0.2835 -0.1611 + 993TIP3 H157602 3.022 5.785 11.435 -0.7276 -0.4359 -0.8646 + 993TIP3 H257603 2.991 5.664 11.521 -0.3837 0.4319 0.5048 + 994TIP3 OH257604 8.411 9.418 8.085 0.2434 0.0537 0.0592 + 994TIP3 H157605 8.413 9.509 8.117 -3.5769 -0.2642 1.7543 + 994TIP3 H257606 8.441 9.424 7.994 0.8160 2.8720 0.3296 + 995TIP3 OH257607 2.256 9.354 13.443 -0.4853 0.1276 -0.3232 + 995TIP3 H157608 2.339 9.307 13.448 -1.3554 -1.6775 -1.4644 + 995TIP3 H257609 2.243 9.370 13.349 -1.3402 0.5150 -0.1498 + 996TIP3 OH257610 1.437 1.923 8.625 0.6452 -0.0310 0.7230 + 996TIP3 H157611 1.388 2.005 8.624 -1.0087 -0.9581 -0.9946 + 996TIP3 H257612 1.388 1.867 8.686 0.9655 -0.1870 0.8385 + 997TIP3 OH257613 1.464 0.344 9.805 0.0224 0.1327 0.0460 + 997TIP3 H157614 1.514 0.396 9.742 0.5990 2.7009 2.4231 + 997TIP3 H257615 1.531 0.304 9.861 -0.4985 -0.4413 0.2630 + 998TIP3 OH257616 6.715 0.370 12.191 0.1574 -0.0407 0.1618 + 998TIP3 H157617 6.707 0.292 12.135 0.6996 -0.1252 0.2023 + 998TIP3 H257618 6.704 0.444 12.131 -0.1785 -0.1421 0.0948 + 999TIP3 OH257619 3.188 3.019 12.320 0.4493 -0.8487 -0.0257 + 999TIP3 H157620 3.094 3.024 12.336 0.2971 0.6579 -1.1005 + 999TIP3 H257621 3.213 2.931 12.346 -0.9581 -0.7569 1.7849 + 1000TIP3 OH257622 3.405 7.736 8.898 0.5468 -0.4085 0.2799 + 1000TIP3 H157623 3.410 7.642 8.880 0.0506 -0.1702 -1.2461 + 1000TIP3 H257624 3.480 7.754 8.955 0.3487 -1.8110 1.0317 + 1001TIP3 OH257625 9.654 2.176 9.284 0.1869 0.1469 -0.3878 + 1001TIP3 H157626 9.584 2.111 9.272 0.5862 -0.1376 -1.2247 + 1001TIP3 H257627 9.623 2.231 9.356 -1.2550 0.4871 -1.2293 + 1002TIP3 OH257628 3.201 0.846 12.908 -0.2306 -0.1046 -0.2323 + 1002TIP3 H157629 3.221 0.868 12.999 0.4555 1.2509 -0.6979 + 1002TIP3 H257630 3.108 0.822 12.910 0.2480 -2.1169 1.1582 + 1003TIP3 OH257631 0.288 0.242 9.313 -0.2397 -0.3055 -0.0090 + 1003TIP3 H157632 0.221 0.309 9.297 0.5734 0.7017 0.7001 + 1003TIP3 H257633 0.248 0.184 9.378 -1.4103 -1.2492 -1.4852 + 1004TIP3 OH257634 4.620 2.116 10.672 -0.1345 0.4882 -0.4608 + 1004TIP3 H157635 4.693 2.097 10.730 -1.0119 1.3221 0.9986 + 1004TIP3 H257636 4.654 2.102 10.584 0.4705 -3.6546 0.2265 + 1005TIP3 OH257637 3.113 11.181 8.425 0.4846 0.0074 0.7686 + 1005TIP3 H157638 3.048 11.124 8.384 -0.0146 0.6375 0.6756 + 1005TIP3 H257639 3.079 11.196 8.513 -1.6458 3.5390 -0.4405 + 1006TIP3 OH257640 0.109 4.565 8.355 -0.3912 0.3188 0.1263 + 1006TIP3 H157641 0.155 4.569 8.439 -0.0008 -0.4470 -0.0370 + 1006TIP3 H257642 0.087 4.656 8.335 2.2534 0.9035 -0.4450 + 1007TIP3 OH257643 1.998 9.236 8.718 -0.0892 0.0617 -0.4640 + 1007TIP3 H157644 1.941 9.202 8.649 0.7244 -2.2750 -0.0824 + 1007TIP3 H257645 2.045 9.159 8.751 0.2789 1.2408 2.0349 + 1008TIP3 OH257646 0.357 6.327 7.229 -0.3829 0.2343 -0.7468 + 1008TIP3 H157647 0.354 6.233 7.246 0.1627 0.2208 -0.7005 + 1008TIP3 H257648 0.438 6.340 7.180 1.5617 1.1584 2.4032 + 1009TIP3 OH257649 5.015 4.884 12.591 0.9118 0.1757 0.4356 + 1009TIP3 H157650 5.040 4.959 12.538 -0.1078 1.2343 1.4046 + 1009TIP3 H257651 4.948 4.839 12.539 -2.1715 2.7750 1.8707 + 1010TIP3 OH257652 11.265 7.076 12.235 -0.0017 -0.0860 -0.3885 + 1010TIP3 H157653 11.239 7.129 12.160 -1.3275 -1.0321 -0.6388 + 1010TIP3 H257654 11.304 7.139 12.296 0.7045 0.7620 -1.6604 + 1011TIP3 OH257655 4.237 2.618 11.606 0.5463 0.1557 -0.5647 + 1011TIP3 H157656 4.159 2.563 11.596 -0.7138 1.8029 -0.4188 + 1011TIP3 H257657 4.308 2.557 11.624 -1.2655 -1.3139 2.4615 + 1012TIP3 OH257658 2.605 1.929 8.413 0.1868 0.1946 0.2287 + 1012TIP3 H157659 2.623 1.838 8.391 -1.3176 -0.2770 0.8168 + 1012TIP3 H257660 2.550 1.960 8.341 1.3393 0.9118 -0.3806 + 1013TIP3 OH257661 4.986 5.268 12.315 0.2814 -0.1146 0.2588 + 1013TIP3 H157662 4.918 5.241 12.376 -1.4008 0.0207 -1.4668 + 1013TIP3 H257663 4.955 5.239 12.229 1.4639 1.6417 -0.8336 + 1014TIP3 OH257664 10.245 0.897 15.448 0.4445 0.5197 0.2322 + 1014TIP3 H157665 10.164 0.854 15.421 0.2020 0.4684 1.0082 + 1014TIP3 H257666 10.313 0.854 15.396 0.1901 -0.7531 0.9035 + 1015TIP3 OH257667 3.256 1.452 12.104 -0.1323 1.1526 0.0508 + 1015TIP3 H157668 3.201 1.437 12.027 -0.6349 0.6034 0.5138 + 1015TIP3 H257669 3.296 1.367 12.122 -0.6979 1.0658 0.9233 + 1016TIP3 OH257670 1.098 9.753 8.325 0.0108 -0.4376 -1.0550 + 1016TIP3 H157671 1.165 9.822 8.329 -0.3119 -0.0679 -1.8235 + 1016TIP3 H257672 1.020 9.797 8.293 -1.1925 -0.4630 1.6552 + 1017TIP3 OH257673 0.185 2.120 12.060 -0.4513 -0.3139 -0.0868 + 1017TIP3 H157674 0.184 2.026 12.041 2.6440 -0.2458 -1.0913 + 1017TIP3 H257675 0.175 2.162 11.975 0.9601 0.1867 -0.0298 + 1018TIP3 OH257676 0.186 2.788 13.957 -0.2007 0.3032 0.0161 + 1018TIP3 H157677 0.266 2.830 13.926 -0.1713 0.6878 0.5935 + 1018TIP3 H257678 0.146 2.752 13.878 -0.1086 1.2216 -0.4615 + 1019TIP3 OH257679 5.554 1.811 7.615 0.3468 -0.1901 -0.0156 + 1019TIP3 H157680 5.595 1.871 7.553 -0.8036 1.6260 0.9042 + 1019TIP3 H257681 5.505 1.750 7.561 -0.0736 0.9369 -0.9440 + 1020TIP3 OH257682 4.476 0.681 10.332 0.4376 0.3868 -0.2020 + 1020TIP3 H157683 4.418 0.751 10.301 3.3449 2.1412 -2.0496 + 1020TIP3 H257684 4.494 0.629 10.254 1.9353 0.3334 0.1657 + 1021TIP3 OH257685 3.700 8.655 9.449 -0.2557 -0.4317 -0.6047 + 1021TIP3 H157686 3.765 8.590 9.477 1.2546 0.8112 -1.0778 + 1021TIP3 H257687 3.749 8.736 9.443 -1.7562 0.4418 -1.5758 + 1022TIP3 OH257688 11.042 9.721 13.052 0.3423 0.3446 -0.0177 + 1022TIP3 H157689 11.121 9.686 13.011 -0.3147 0.2509 -1.2615 + 1022TIP3 H257690 11.030 9.668 13.131 0.9912 -0.2750 -0.3273 + 1023TIP3 OH257691 2.479 5.309 10.305 0.0199 0.5474 0.1936 + 1023TIP3 H157692 2.405 5.364 10.331 0.4024 1.2069 -0.0820 + 1023TIP3 H257693 2.554 5.344 10.353 0.1869 -0.0110 0.3464 + 1024TIP3 OH257694 0.996 1.837 14.350 0.3084 0.1476 0.1322 + 1024TIP3 H157695 0.912 1.792 14.360 -1.3626 2.6836 -1.3720 + 1024TIP3 H257696 0.993 1.909 14.413 0.1643 1.7570 -1.6079 + 1025TIP3 OH257697 6.571 1.673 9.520 0.4300 -0.0370 -0.6781 + 1025TIP3 H157698 6.533 1.746 9.568 -0.5987 -0.0914 -1.3786 + 1025TIP3 H257699 6.658 1.704 9.494 0.8334 0.1431 0.8159 + 1026TIP3 OH257700 7.073 1.839 10.047 -0.2208 -0.1107 0.4204 + 1026TIP3 H157701 7.148 1.782 10.064 -0.6422 -1.0907 -0.8069 + 1026TIP3 H257702 7.049 1.821 9.956 -0.3140 2.1240 -0.0669 + 1027TIP3 OH257703 9.076 7.745 12.467 0.6307 -0.0955 -0.0605 + 1027TIP3 H157704 9.092 7.838 12.455 -0.8012 -0.0759 -2.5672 + 1027TIP3 H257705 9.083 7.708 12.379 1.5720 -2.4552 0.9198 + 1028TIP3 OH257706 2.830 7.251 14.526 -0.2674 -0.0463 -0.3344 + 1028TIP3 H157707 2.898 7.284 14.467 -0.5713 -1.4204 -1.4914 + 1028TIP3 H257708 2.774 7.326 14.542 0.8228 0.7993 -0.3487 + 1029TIP3 OH257709 0.818 5.049 13.748 -0.1318 -0.0912 0.4895 + 1029TIP3 H157710 0.793 5.046 13.840 0.0387 -0.3914 0.5268 + 1029TIP3 H257711 0.741 5.016 13.701 -0.0138 -0.4854 0.5665 + 1030TIP3 OH257712 5.882 7.256 10.498 0.2063 -0.4345 -0.3527 + 1030TIP3 H157713 5.853 7.347 10.500 -2.5488 -1.2528 0.3068 + 1030TIP3 H257714 5.977 7.262 10.486 0.4894 2.5884 2.0302 + 1031TIP3 OH257715 6.863 0.823 7.633 0.1068 -0.7318 0.1365 + 1031TIP3 H157716 6.857 0.910 7.592 0.2933 -1.2439 -1.0185 + 1031TIP3 H257717 6.821 0.834 7.718 0.6706 0.6517 0.2724 + 1032TIP3 OH257718 10.233 1.944 7.079 0.4343 -0.1679 -0.4452 + 1032TIP3 H157719 10.207 1.857 7.049 0.9267 -0.5061 0.0760 + 1032TIP3 H257720 10.151 1.990 7.095 0.1596 -0.1435 -1.7982 + 1033TIP3 OH257721 10.074 5.887 7.657 0.4315 0.1804 -0.0143 + 1033TIP3 H157722 10.164 5.863 7.634 0.1491 0.3816 -1.3926 + 1033TIP3 H257723 10.041 5.812 7.706 1.0899 -0.2369 -0.1980 + 1034TIP3 OH257724 4.712 11.001 10.050 -0.7386 0.6070 -0.5374 + 1034TIP3 H157725 4.732 10.998 10.143 -0.6478 -0.9297 -0.5821 + 1034TIP3 H257726 4.714 11.094 10.027 0.1657 0.9225 0.7816 + 1035TIP3 OH257727 5.947 5.620 8.639 -0.5748 0.2261 -0.2899 + 1035TIP3 H157728 5.889 5.544 8.636 -0.4929 0.1578 -0.0962 + 1035TIP3 H257729 5.926 5.663 8.722 -2.0117 1.4972 -1.2489 + 1036TIP3 OH257730 1.132 10.497 14.326 0.3028 -1.0489 -0.2534 + 1036TIP3 H157731 1.141 10.479 14.419 1.1441 -0.1538 -0.1423 + 1036TIP3 H257732 1.178 10.580 14.313 0.4237 -1.2866 -1.5088 + 1037TIP3 OH257733 2.197 6.028 12.579 -0.4773 0.2627 0.0316 + 1037TIP3 H157734 2.231 5.939 12.569 0.9348 0.8639 -0.8694 + 1037TIP3 H257735 2.215 6.050 12.671 -0.9975 -0.4333 0.3065 + 1038TIP3 OH257736 0.733 6.031 8.450 0.2355 -0.6228 -0.4995 + 1038TIP3 H157737 0.795 5.999 8.516 1.0207 0.1246 -0.8375 + 1038TIP3 H257738 0.679 5.956 8.428 0.0546 -0.9233 0.8882 + 1039TIP3 OH257739 4.795 2.036 7.701 -0.0068 0.0262 -0.1587 + 1039TIP3 H157740 4.765 2.095 7.632 -0.2993 1.3239 1.0244 + 1039TIP3 H257741 4.890 2.036 7.693 -0.0223 0.3984 -0.3840 + 1040TIP3 OH257742 11.548 0.864 13.045 0.2122 0.4654 0.3762 + 1040TIP3 H157743 11.560 0.958 13.059 2.1042 0.4234 -0.6725 + 1040TIP3 H257744 11.619 0.839 12.987 -0.6668 -1.5049 0.0622 + 1041TIP3 OH257745 4.218 1.656 11.415 0.2777 0.2120 0.5080 + 1041TIP3 H157746 4.285 1.607 11.366 -0.6821 0.8276 -1.5252 + 1041TIP3 H257747 4.268 1.710 11.476 1.7135 0.9856 -1.2495 + 1042TIP3 OH257748 5.477 0.418 7.427 0.0954 0.1763 -0.0507 + 1042TIP3 H157749 5.525 0.500 7.415 -1.2635 0.8544 -1.2922 + 1042TIP3 H257750 5.422 0.411 7.349 -1.2180 -0.9519 0.9129 + 1043TIP3 OH257751 7.938 2.890 12.744 -0.0535 -0.2928 0.3368 + 1043TIP3 H157752 8.030 2.917 12.743 0.1990 -0.9049 2.3059 + 1043TIP3 H257753 7.922 2.855 12.657 1.0938 1.3124 -0.5737 + 1044TIP3 OH257754 9.787 10.319 11.728 -0.0800 0.1648 -0.0107 + 1044TIP3 H157755 9.698 10.293 11.705 -0.1193 -0.1135 0.4401 + 1044TIP3 H257756 9.791 10.309 11.823 0.8076 -1.0014 -0.1422 + 1045TIP3 OH257757 9.513 1.684 10.741 0.1440 0.5219 0.1482 + 1045TIP3 H157758 9.505 1.588 10.740 1.2764 0.4056 -1.3576 + 1045TIP3 H257759 9.604 1.700 10.715 -0.2665 2.0261 -0.4331 + 1046TIP3 OH257760 0.191 5.952 9.580 -0.9935 0.0127 0.2012 + 1046TIP3 H157761 0.162 5.920 9.665 0.5440 2.1229 1.6310 + 1046TIP3 H257762 0.283 5.925 9.573 -1.3332 -0.8886 -1.2147 + 1047TIP3 OH257763 6.213 3.683 9.945 0.3340 -0.0260 0.0590 + 1047TIP3 H157764 6.291 3.649 9.901 0.5837 0.3350 0.2137 + 1047TIP3 H257765 6.232 3.674 10.038 -0.9094 -2.4192 0.1545 + 1048TIP3 OH257766 10.225 10.566 12.483 0.3382 -0.0693 -0.4834 + 1048TIP3 H157767 10.205 10.656 12.459 1.0809 0.0948 -0.5223 + 1048TIP3 H257768 10.309 10.572 12.528 -0.7365 -0.4202 1.7045 + 1049TIP3 OH257769 10.243 5.370 8.950 -0.4854 -0.1353 0.0882 + 1049TIP3 H157770 10.230 5.333 9.037 0.3284 -0.3441 0.1291 + 1049TIP3 H257771 10.287 5.454 8.966 -0.4886 -0.0931 -0.1117 + 1050TIP3 OH257772 8.533 9.075 8.800 -0.3480 0.2059 0.2921 + 1050TIP3 H157773 8.452 9.076 8.850 -0.6332 -0.9999 -0.1087 + 1050TIP3 H257774 8.568 8.987 8.814 -0.9744 -0.5625 -2.4464 + 1051TIP3 OH257775 4.519 6.404 14.010 -0.2980 -0.2706 0.0480 + 1051TIP3 H157776 4.428 6.411 14.039 -0.3305 -1.1163 0.1635 + 1051TIP3 H257777 4.562 6.480 14.049 -0.8149 -0.2014 0.5020 + 1052TIP3 OH257778 2.919 7.465 9.829 0.0780 -0.1353 0.2971 + 1052TIP3 H157779 2.900 7.423 9.745 1.0968 1.5194 -0.8273 + 1052TIP3 H257780 2.998 7.422 9.860 0.8369 0.5626 -0.6053 + 1053TIP3 OH257781 1.366 0.314 7.999 -0.7271 -0.2214 -1.1324 + 1053TIP3 H157782 1.393 0.371 7.927 -0.0789 -0.2232 -0.8891 + 1053TIP3 H257783 1.285 0.272 7.967 -0.4197 -0.2603 -1.8749 + 1054TIP3 OH257784 11.241 5.951 12.313 0.1300 -0.1083 -0.5740 + 1054TIP3 H157785 11.209 6.038 12.335 1.0611 -0.2520 1.6884 + 1054TIP3 H257786 11.272 5.958 12.223 -1.0670 1.4981 -0.9057 + 1055TIP3 OH257787 7.690 10.967 13.423 -0.0564 -0.4908 0.1212 + 1055TIP3 H157788 7.740 10.886 13.430 0.3743 -0.5130 -2.3650 + 1055TIP3 H257789 7.645 10.976 13.508 2.5692 -1.4926 1.7170 + 1056TIP3 OH257790 9.198 3.710 9.233 -0.0649 0.2733 -0.4682 + 1056TIP3 H157791 9.183 3.661 9.153 -0.7555 0.3382 -0.3792 + 1056TIP3 H257792 9.181 3.801 9.209 -1.7422 0.1356 0.1132 + 1057TIP3 OH257793 11.296 9.717 11.937 -0.3726 0.2179 0.1107 + 1057TIP3 H157794 11.218 9.768 11.960 1.7314 2.0156 4.2759 + 1057TIP3 H257795 11.280 9.631 11.976 -0.4395 0.4650 0.6368 + 1058TIP3 OH257796 5.388 7.462 12.035 0.3527 0.7830 -0.2981 + 1058TIP3 H157797 5.353 7.505 12.112 -0.7523 -2.2772 1.0965 + 1058TIP3 H257798 5.478 7.440 12.057 0.6439 1.5778 -0.6690 + 1059TIP3 OH257799 2.356 9.942 9.283 -0.2275 -0.0683 -0.2867 + 1059TIP3 H157800 2.365 9.865 9.339 -2.0330 -0.2522 -0.1848 + 1059TIP3 H257801 2.370 9.910 9.194 1.1244 -0.0716 -0.0964 + 1060TIP3 OH257802 10.352 7.072 10.576 0.9134 -0.1437 -0.0289 + 1060TIP3 H157803 10.266 7.102 10.546 1.5841 2.3972 0.3454 + 1060TIP3 H257804 10.332 7.007 10.643 -0.7718 0.8543 0.5122 + 1061TIP3 OH257805 8.301 6.044 7.905 -0.1670 -0.4362 0.3092 + 1061TIP3 H157806 8.336 6.073 7.989 -0.3972 1.1340 -0.1002 + 1061TIP3 H257807 8.229 5.986 7.928 -0.8585 0.7357 1.2437 + 1062TIP3 OH257808 2.514 11.481 13.347 0.5508 0.3155 -0.1184 + 1062TIP3 H157809 2.506 11.575 13.360 0.0876 0.2942 -0.2104 + 1062TIP3 H257810 2.490 11.442 13.431 0.1228 0.2632 -0.2604 + 1063TIP3 OH257811 7.797 4.650 9.924 0.2512 -0.1690 -0.0986 + 1063TIP3 H157812 7.833 4.587 9.861 -0.4111 -1.1939 0.5256 + 1063TIP3 H257813 7.855 4.643 10.000 -0.0169 -0.2773 0.0988 + 1064TIP3 OH257814 9.816 11.517 11.421 0.0057 0.3648 -0.3491 + 1064TIP3 H157815 9.774 11.479 11.344 -0.4537 -0.2775 0.2044 + 1064TIP3 H257816 9.773 11.474 11.495 0.9842 0.4030 0.2512 + 1065TIP3 OH257817 11.490 9.103 9.209 -1.0189 0.5241 0.1528 + 1065TIP3 H157818 11.434 9.152 9.269 -0.9586 0.7661 0.0164 + 1065TIP3 H257819 11.488 9.154 9.128 0.0340 0.9776 0.3911 + 1066TIP3 OH257820 6.082 10.234 11.917 -0.1915 0.1466 0.1472 + 1066TIP3 H157821 6.169 10.200 11.937 -0.5331 1.0577 3.8737 + 1066TIP3 H257822 6.043 10.252 12.002 -2.6366 3.2934 -1.4353 + 1067TIP3 OH257823 5.239 10.067 10.133 -0.2667 0.2298 0.1104 + 1067TIP3 H157824 5.328 10.098 10.117 -0.0284 -0.5016 -0.0190 + 1067TIP3 H257825 5.245 10.020 10.217 -0.3626 -0.4526 -0.2542 + 1068TIP3 OH257826 0.941 1.769 14.095 -0.0058 -0.2898 -0.0807 + 1068TIP3 H157827 0.976 1.759 14.184 1.4882 0.3789 -0.5801 + 1068TIP3 H257828 0.879 1.841 14.102 1.2859 0.8338 0.1130 + 1069TIP3 OH257829 1.247 4.340 10.944 -0.3270 0.1434 -0.1144 + 1069TIP3 H157830 1.291 4.385 10.872 -1.3924 1.0846 -0.2151 + 1069TIP3 H257831 1.257 4.247 10.924 0.6811 0.3614 -0.6814 + 1070TIP3 OH257832 1.448 11.041 11.646 -0.0126 -0.2611 0.0042 + 1070TIP3 H157833 1.372 11.003 11.691 1.2539 -0.4995 2.0370 + 1070TIP3 H257834 1.523 10.992 11.680 1.0079 -0.9545 -2.9351 + 1071TIP3 OH257835 11.076 11.436 7.379 -0.5167 -0.3894 0.0495 + 1071TIP3 H157836 11.097 11.344 7.398 0.2926 -0.0084 1.1686 + 1071TIP3 H257837 11.125 11.456 7.299 1.5347 -0.2267 1.2549 + 1072TIP3 OH257838 5.541 0.724 9.731 -0.0666 -0.1074 0.0379 + 1072TIP3 H157839 5.471 0.694 9.788 0.5322 -0.6035 0.5259 + 1072TIP3 H257840 5.503 0.724 9.643 -0.9185 0.4249 0.3959 + 1073TIP3 OH257841 3.034 4.704 8.800 -0.2376 0.0852 -0.4017 + 1073TIP3 H157842 3.129 4.702 8.816 -0.4584 0.9387 1.1826 + 1073TIP3 H257843 3.021 4.784 8.749 -0.0855 -0.1872 -0.8768 + 1074TIP3 OH257844 9.729 4.043 11.445 0.7563 0.1694 -0.4821 + 1074TIP3 H157845 9.752 4.136 11.441 0.0867 0.3699 0.0519 + 1074TIP3 H257846 9.708 4.020 11.354 1.5824 0.3602 -0.7262 + 1075TIP3 OH257847 3.872 7.562 10.709 0.2416 -0.5204 0.0839 + 1075TIP3 H157848 3.922 7.510 10.772 -0.8774 -2.3809 -0.5023 + 1075TIP3 H257849 3.781 7.545 10.729 -0.1610 0.7380 -0.5522 + 1076TIP3 OH257850 0.051 5.598 7.987 -0.2447 0.0592 -0.2195 + 1076TIP3 H157851 -0.042 5.580 8.005 -0.1525 1.0448 1.4850 + 1076TIP3 H257852 0.051 5.686 7.948 -0.0890 -0.3340 -1.1201 + 1077TIP3 OH257853 7.262 4.853 9.564 0.1299 0.7447 0.2763 + 1077TIP3 H157854 7.230 4.804 9.489 1.2218 0.0611 0.2396 + 1077TIP3 H257855 7.245 4.945 9.543 -1.8626 0.4330 0.3057 + 1078TIP3 OH257856 3.306 1.837 12.530 -0.6590 -0.1060 0.0997 + 1078TIP3 H157857 3.358 1.913 12.557 -0.6655 1.2907 -3.3352 + 1078TIP3 H257858 3.220 1.852 12.570 -0.4889 1.4052 -0.0342 + 1079TIP3 OH257859 1.001 7.893 11.251 0.2319 0.3655 -0.5501 + 1079TIP3 H157860 0.930 7.911 11.312 -1.2435 0.6441 -2.2472 + 1079TIP3 H257861 1.081 7.898 11.304 -1.0476 -1.3715 1.7454 + 1080TIP3 OH257862 8.241 2.857 10.248 0.0383 -0.3389 -0.2534 + 1080TIP3 H157863 8.160 2.883 10.204 0.6583 1.8674 -0.2176 + 1080TIP3 H257864 8.224 2.872 10.341 0.1999 -0.7807 -0.1478 + 1081TIP3 OH257865 1.132 3.383 10.996 0.0597 -0.2928 0.2247 + 1081TIP3 H157866 1.215 3.429 10.979 0.2298 -0.3627 0.8514 + 1081TIP3 H257867 1.138 3.303 10.944 0.6918 -0.6338 0.7971 + 1082TIP3 OH257868 6.254 10.428 10.749 -0.1580 0.0118 0.1622 + 1082TIP3 H157869 6.166 10.395 10.732 -0.7997 1.6070 0.2355 + 1082TIP3 H257870 6.255 10.515 10.711 1.4814 -0.0627 -0.0341 + 1083TIP3 OH257871 10.542 9.873 7.722 0.0106 -0.3665 -0.0288 + 1083TIP3 H157872 10.582 9.816 7.656 -0.2026 -0.1984 -0.3056 + 1083TIP3 H257873 10.450 9.848 7.722 0.3031 -1.6000 1.4670 + 1084TIP3 OH257874 1.876 11.512 7.743 0.4446 0.3383 -0.3004 + 1084TIP3 H157875 1.798 11.475 7.703 -0.5643 1.9736 0.0637 + 1084TIP3 H257876 1.921 11.556 7.671 0.2947 0.5868 -0.2425 + 1085TIP3 OH257877 4.742 9.346 9.562 0.1125 0.2203 -0.1188 + 1085TIP3 H157878 4.771 9.382 9.646 1.1822 0.0416 -0.4014 + 1085TIP3 H257879 4.791 9.395 9.496 -0.9797 0.6016 -0.6760 + 1086TIP3 OH257880 6.524 3.366 8.935 -1.1181 1.0396 0.1811 + 1086TIP3 H157881 6.541 3.284 8.983 -0.4091 1.6371 0.9679 + 1086TIP3 H257882 6.528 3.340 8.843 -1.5910 0.0505 0.4196 + 1087TIP3 OH257883 9.601 2.716 11.524 -0.2422 0.0934 -0.4465 + 1087TIP3 H157884 9.651 2.654 11.471 -1.9405 -0.8029 -1.0891 + 1087TIP3 H257885 9.578 2.786 11.462 2.6820 2.1305 0.5358 + 1088TIP3 OH257886 5.399 2.201 8.586 -0.2213 -0.2303 -0.1156 + 1088TIP3 H157887 5.322 2.258 8.589 0.7623 1.1891 -0.9535 + 1088TIP3 H257888 5.398 2.164 8.498 0.1240 -0.1279 -0.1600 + 1089TIP3 OH257889 11.179 6.254 9.452 -0.0147 -0.1840 0.0812 + 1089TIP3 H157890 11.122 6.206 9.391 0.8421 0.2025 -1.0542 + 1089TIP3 H257891 11.222 6.320 9.398 1.6574 -0.5758 0.8529 + 1090TIP3 OH257892 2.110 4.424 12.005 0.2569 0.1913 0.3933 + 1090TIP3 H157893 2.023 4.406 11.969 0.2051 -3.4472 1.9160 + 1090TIP3 H257894 2.096 4.496 12.066 -1.2440 1.0132 -0.8480 + 1091TIP3 OH257895 5.218 3.895 8.206 -0.7404 -0.0795 -0.1303 + 1091TIP3 H157896 5.206 3.912 8.299 1.2816 1.1903 -0.0400 + 1091TIP3 H257897 5.130 3.879 8.173 -1.3997 -1.8552 2.2071 + 1092TIP3 OH257898 3.507 0.355 8.858 0.1820 -0.0212 -0.0525 + 1092TIP3 H157899 3.417 0.325 8.872 0.1935 -0.0667 -0.0744 + 1092TIP3 H257900 3.517 0.430 8.917 -0.5093 1.2431 -1.4928 + 1093TIP3 OH257901 10.233 9.813 11.436 0.0021 -0.2314 -0.3972 + 1093TIP3 H157902 10.246 9.865 11.515 2.1980 -0.5233 -0.5139 + 1093TIP3 H257903 10.151 9.766 11.451 1.4715 -2.0928 2.7678 + 1094TIP3 OH257904 9.437 4.121 11.696 -0.5059 -0.1286 -0.5326 + 1094TIP3 H157905 9.370 4.078 11.749 -1.2366 0.3654 -1.0465 + 1094TIP3 H257906 9.501 4.051 11.677 -2.2423 -1.3350 -2.3355 + 1095TIP3 OH257907 4.238 6.399 9.720 0.2715 0.4040 0.0515 + 1095TIP3 H157908 4.174 6.330 9.736 0.4584 -0.4449 -2.3770 + 1095TIP3 H257909 4.300 6.391 9.792 0.2125 -1.9149 -0.0678 + 1096TIP3 OH257910 8.043 9.118 9.951 -0.1091 0.1829 0.5934 + 1096TIP3 H157911 7.993 9.091 10.028 0.2134 1.5584 1.3195 + 1096TIP3 H257912 8.134 9.100 9.974 0.0622 1.3467 0.8850 + 1097TIP3 OH257913 10.190 1.302 14.558 0.0526 -0.1450 0.6251 + 1097TIP3 H157914 10.272 1.315 14.511 -0.2006 2.4928 0.7627 + 1097TIP3 H257915 10.214 1.250 14.635 1.7023 0.9297 0.8894 + 1098TIP3 OH257916 11.101 11.451 8.745 0.3245 -0.0251 0.3144 + 1098TIP3 H157917 11.067 11.365 8.722 0.2537 -0.0137 0.3775 + 1098TIP3 H257918 11.030 11.493 8.794 -0.9029 1.2575 -2.3706 + 1099TIP3 OH257919 10.316 4.220 11.897 0.3973 -0.1582 0.2567 + 1099TIP3 H157920 10.235 4.270 11.892 0.3985 -0.2601 -0.8839 + 1099TIP3 H257921 10.349 4.217 11.807 0.6617 -1.7862 0.3715 + 1100TIP3 OH257922 8.408 3.686 11.366 -0.8550 -0.1522 -0.1834 + 1100TIP3 H157923 8.376 3.650 11.449 -1.8016 -0.2058 -0.5595 + 1100TIP3 H257924 8.356 3.641 11.299 -1.4211 1.2320 -0.7150 + 1101TIP3 OH257925 10.248 1.631 10.480 -0.2527 -0.1093 0.0599 + 1101TIP3 H157926 10.218 1.547 10.446 -0.6929 -0.0809 0.3630 + 1101TIP3 H257927 10.235 1.625 10.575 1.3587 -0.3527 0.2956 + 1102TIP3 OH257928 -0.015 2.504 12.433 -0.1680 0.0353 -0.6150 + 1102TIP3 H157929 -0.044 2.573 12.493 -3.5721 -2.4265 0.9206 + 1102TIP3 H257930 0.063 2.467 12.475 -0.4621 0.5907 0.4586 + 1103TIP3 OH257931 6.690 6.018 14.556 -0.9462 -0.8628 0.2454 + 1103TIP3 H157932 6.640 5.940 14.582 -1.8715 -0.5980 -0.6855 + 1103TIP3 H257933 6.719 5.999 14.467 1.9029 -1.6095 1.2181 + 1104TIP3 OH257934 10.089 1.551 13.950 0.2718 -0.3035 -0.2629 + 1104TIP3 H157935 10.075 1.462 13.984 1.1152 -1.0979 -1.8604 + 1104TIP3 H257936 10.090 1.540 13.855 1.8021 1.1946 -0.4678 + 1105TIP3 OH257937 11.222 2.521 14.316 -0.1298 -0.2342 0.6397 + 1105TIP3 H157938 11.272 2.523 14.398 0.2253 -1.0766 0.4500 + 1105TIP3 H257939 11.184 2.608 14.309 2.3332 0.8690 0.1388 + 1106TIP3 OH257940 0.161 8.840 9.797 -0.6847 0.5109 -0.3351 + 1106TIP3 H157941 0.198 8.871 9.714 1.6677 -0.6362 0.2181 + 1106TIP3 H257942 0.155 8.745 9.787 -2.5349 0.5367 0.0414 + 1107TIP3 OH257943 0.938 9.898 8.171 0.4031 0.3666 0.0323 + 1107TIP3 H157944 0.952 9.959 8.098 0.7276 0.1513 -0.0826 + 1107TIP3 H257945 0.843 9.899 8.184 0.5058 2.0010 0.9780 + 1108TIP3 OH257946 1.523 1.474 15.428 0.0892 1.1160 -0.1774 + 1108TIP3 H157947 1.584 1.526 15.376 -1.2836 1.2545 -1.7214 + 1108TIP3 H257948 1.527 1.513 15.515 2.9766 0.4368 0.1113 + 1109TIP3 OH257949 5.767 0.685 9.115 -0.6462 -0.2464 0.0885 + 1109TIP3 H157950 5.715 0.759 9.148 -0.6697 0.0760 -0.6675 + 1109TIP3 H257951 5.703 0.628 9.073 -0.3962 0.1399 -0.8251 + 1110TIP3 OH257952 8.777 2.734 11.119 0.0897 -0.9978 0.2858 + 1110TIP3 H157953 8.722 2.796 11.070 2.3179 0.0192 -1.1205 + 1110TIP3 H257954 8.763 2.650 11.076 -2.2421 -1.3677 1.6048 + 1111TIP3 OH257955 7.370 10.044 11.306 -0.3074 0.3250 -0.4165 + 1111TIP3 H157956 7.386 10.118 11.247 -3.7594 0.6216 -1.1864 + 1111TIP3 H257957 7.282 10.015 11.284 -0.4974 -1.6308 2.4622 + 1112TIP3 OH257958 4.984 9.654 11.697 -0.2240 -0.1345 0.1307 + 1112TIP3 H157959 5.028 9.571 11.718 0.9620 0.8169 1.6443 + 1112TIP3 H257960 4.942 9.638 11.613 0.2798 -2.1557 0.2058 + 1113TIP3 OH257961 1.010 2.152 10.293 -0.0217 -0.9597 0.3538 + 1113TIP3 H157962 1.033 2.239 10.261 -0.1935 -1.1362 -0.2584 + 1113TIP3 H257963 1.061 2.092 10.240 -1.0191 -1.3024 -0.2488 + 1114TIP3 OH257964 6.576 3.843 13.038 -0.4666 0.0225 -0.7636 + 1114TIP3 H157965 6.496 3.823 12.989 0.1683 -2.1181 -1.0438 + 1114TIP3 H257966 6.560 3.807 13.125 0.2997 -0.7496 -0.9291 + 1115TIP3 OH257967 4.602 9.981 11.194 -0.0490 -0.3039 0.1021 + 1115TIP3 H157968 4.535 9.981 11.126 -1.6394 1.8103 1.5493 + 1115TIP3 H257969 4.556 9.953 11.273 1.0638 0.0283 0.8851 + 1116TIP3 OH257970 2.700 1.277 8.455 -0.6947 0.1338 0.3781 + 1116TIP3 H157971 2.782 1.229 8.454 -0.7831 -0.2201 2.9140 + 1116TIP3 H257972 2.632 1.210 8.450 -0.8300 0.2729 0.3059 + 1117TIP3 OH257973 1.991 5.774 12.686 -0.6662 -0.4005 0.1672 + 1117TIP3 H157974 1.942 5.818 12.755 -1.8903 0.6488 -1.2908 + 1117TIP3 H257975 2.004 5.685 12.718 -3.7802 -0.8163 0.5674 + 1118TIP3 OH257976 3.062 4.864 12.360 -0.2587 0.2639 0.3624 + 1118TIP3 H157977 3.053 4.800 12.289 -1.6674 2.0991 -1.2199 + 1118TIP3 H257978 3.147 4.905 12.344 0.6507 -1.1429 1.3835 + 1119TIP3 OH257979 10.389 5.143 12.856 -0.0144 -0.5255 -0.4023 + 1119TIP3 H157980 10.366 5.106 12.941 0.2257 0.0733 -0.0642 + 1119TIP3 H257981 10.379 5.071 12.794 -0.4505 -0.8994 0.0938 + 1120TIP3 OH257982 8.653 8.680 8.271 -0.1727 0.1744 -0.3138 + 1120TIP3 H157983 8.614 8.672 8.357 0.6729 1.8601 0.2848 + 1120TIP3 H257984 8.684 8.771 8.268 2.0142 -0.5505 -1.4327 + 1121TIP3 OH257985 10.304 7.238 13.786 -0.1792 0.4534 0.0133 + 1121TIP3 H157986 10.212 7.245 13.814 -0.5617 -0.2782 -1.0025 + 1121TIP3 H257987 10.326 7.326 13.755 -0.9640 0.3467 -0.9289 + 1122TIP3 OH257988 1.074 5.762 11.908 -0.4177 0.3226 -0.1517 + 1122TIP3 H157989 0.985 5.751 11.943 0.0042 -0.6141 0.6761 + 1122TIP3 H257990 1.094 5.677 11.868 -0.4003 0.9634 -1.5789 + 1123TIP3 OH257991 3.092 6.331 11.019 -0.1622 0.2384 0.4173 + 1123TIP3 H157992 3.118 6.309 10.930 0.5144 1.7730 0.2141 + 1123TIP3 H257993 3.048 6.416 11.012 0.7444 0.8468 1.6513 + 1124TIP3 OH257994 4.191 6.525 11.763 -0.0305 -0.3355 0.2508 + 1124TIP3 H157995 4.115 6.471 11.786 0.6775 -1.3171 0.3486 + 1124TIP3 H257996 4.259 6.499 11.825 0.8569 -0.5773 -0.7950 + 1125TIP3 OH257997 5.390 3.870 13.691 0.0101 0.1587 0.2715 + 1125TIP3 H157998 5.440 3.804 13.739 -0.6800 -0.2587 0.4445 + 1125TIP3 H257999 5.448 3.945 13.684 0.6557 -0.3187 0.4526 + 1126TIP3 OH258000 3.622 4.253 9.345 0.0614 0.2723 -0.2102 + 1126TIP3 H158001 3.674 4.300 9.411 -0.0501 2.1481 -1.3675 + 1126TIP3 H258002 3.553 4.315 9.321 -0.3263 -0.6394 -1.5677 + 1127TIP3 OH258003 2.983 0.772 9.677 0.2981 0.6737 -0.1401 + 1127TIP3 H158004 2.989 0.693 9.623 0.8925 0.8509 -0.3392 + 1127TIP3 H258005 3.053 0.828 9.645 1.6384 0.1967 1.7706 + 1128TIP3 OH258006 6.163 4.759 9.721 0.1846 0.2259 -0.0150 + 1128TIP3 H158007 6.093 4.818 9.749 -2.0359 -1.7229 -1.1067 + 1128TIP3 H258008 6.208 4.807 9.650 -1.0052 0.9462 -0.3138 + 1129TIP3 OH258009 0.358 10.005 11.767 0.0966 -0.6001 -0.2583 + 1129TIP3 H158010 0.434 10.024 11.712 -1.2837 3.2418 -1.2169 + 1129TIP3 H258011 0.385 10.027 11.856 -0.1776 2.4189 -0.8060 + 1130TIP3 OH258012 4.429 2.258 13.000 -0.2711 -0.0724 -0.2348 + 1130TIP3 H158013 4.462 2.200 12.932 0.4204 0.5395 -0.4349 + 1130TIP3 H258014 4.507 2.300 13.036 -0.7989 1.2759 -0.5934 + 1131TIP3 OH258015 0.635 7.559 8.429 0.5336 -0.3543 0.2725 + 1131TIP3 H158016 0.671 7.576 8.517 0.6847 -1.2180 0.3806 + 1131TIP3 H258017 0.708 7.520 8.381 0.2465 -0.5162 -0.0318 + 1132TIP3 OH258018 8.541 4.383 12.073 -0.6018 -0.0664 -0.0095 + 1132TIP3 H158019 8.565 4.474 12.054 -1.3979 0.1353 -0.0803 + 1132TIP3 H258020 8.537 4.378 12.168 0.2900 -0.2607 0.0282 + 1133TIP3 OH258021 4.907 9.636 7.653 0.2997 -0.5203 0.1828 + 1133TIP3 H158022 4.875 9.546 7.657 2.6718 -1.3844 1.9980 + 1133TIP3 H258023 4.862 9.680 7.725 -1.8192 0.1972 -1.4650 + 1134TIP3 OH258024 4.694 5.961 8.347 0.1433 0.0170 -0.3777 + 1134TIP3 H158025 4.715 5.943 8.439 -2.0207 -1.4411 -0.0745 + 1134TIP3 H258026 4.771 6.005 8.313 2.7368 -3.0063 1.0735 + 1135TIP3 OH258027 3.733 4.362 12.415 0.1091 0.2840 0.0976 + 1135TIP3 H158028 3.696 4.307 12.347 -0.5518 2.1155 -1.1158 + 1135TIP3 H258029 3.795 4.306 12.462 0.9527 -0.9154 -2.3044 + 1136TIP3 OH258030 2.024 4.356 14.265 0.7570 -0.4008 0.3826 + 1136TIP3 H158031 2.100 4.413 14.272 -0.4812 1.3666 0.1074 + 1136TIP3 H258032 1.956 4.411 14.226 -0.6115 -1.9765 0.4231 + 1137TIP3 OH258033 1.948 2.549 10.780 0.0069 -0.1630 -0.6249 + 1137TIP3 H158034 1.974 2.483 10.845 0.8728 -0.2264 -1.0124 + 1137TIP3 H258035 1.861 2.577 10.807 0.4731 0.0196 0.7254 + 1138TIP3 OH258036 0.877 2.286 13.461 -0.0443 -0.0226 0.3945 + 1138TIP3 H158037 0.946 2.227 13.429 -2.2265 -3.0112 0.7963 + 1138TIP3 H258038 0.820 2.300 13.385 -0.6044 -0.0425 0.8046 + 1139TIP3 OH258039 8.201 8.452 10.698 -0.5907 0.5185 0.0169 + 1139TIP3 H158040 8.292 8.459 10.727 -0.2062 -3.2887 0.2040 + 1139TIP3 H258041 8.150 8.489 10.770 0.7223 1.9686 0.2651 + 1140TIP3 OH258042 1.117 2.434 8.745 -0.1771 0.3818 -0.1738 + 1140TIP3 H158043 1.104 2.477 8.830 0.1580 0.2918 -0.0763 + 1140TIP3 H258044 1.146 2.346 8.768 -1.5655 -0.1581 -0.3560 + 1141TIP3 OH258045 9.707 3.128 9.666 0.3078 -0.8445 0.0611 + 1141TIP3 H158046 9.674 3.216 9.686 -1.9003 -1.8167 1.0306 + 1141TIP3 H258047 9.797 3.128 9.699 0.1844 0.8727 0.5173 + 1142TIP3 OH258048 1.042 9.353 14.051 0.0545 0.4518 -0.4599 + 1142TIP3 H158049 1.113 9.292 14.069 1.6827 2.5060 0.6094 + 1142TIP3 H258050 1.065 9.394 13.968 -0.2725 0.5837 -0.4875 + 1143TIP3 OH258051 4.252 1.803 7.164 0.1287 0.1470 -0.0945 + 1143TIP3 H158052 4.284 1.726 7.117 2.9123 0.6331 0.8072 + 1143TIP3 H258053 4.226 1.770 7.250 0.8208 0.0903 0.1044 + 1144TIP3 OH258054 1.615 10.706 8.528 -0.3352 -0.5974 0.1153 + 1144TIP3 H158055 1.592 10.669 8.613 0.9470 -0.0058 0.7518 + 1144TIP3 H258056 1.577 10.794 8.528 -0.7322 -0.7627 -0.1324 + 1145TIP3 OH258057 0.477 3.890 13.435 0.0929 0.2224 -0.0151 + 1145TIP3 H158058 0.403 3.831 13.445 -0.2311 0.3723 -1.2887 + 1145TIP3 H258059 0.549 3.835 13.404 -0.2542 0.4738 -1.3612 + 1146TIP3 OH258060 0.456 1.680 7.575 -0.7055 0.0530 -0.2793 + 1146TIP3 H158061 0.529 1.704 7.517 -1.0502 0.1822 -0.6691 + 1146TIP3 H258062 0.378 1.709 7.528 -0.9603 0.7371 0.5302 + 1147TIP3 OH258063 7.483 8.974 7.497 0.0726 0.0144 -0.4153 + 1147TIP3 H158064 7.413 9.018 7.449 0.5193 0.9133 -0.2614 + 1147TIP3 H258065 7.532 8.927 7.429 0.9433 1.6102 -0.9176 + 1148TIP3 OH258066 3.257 6.754 14.055 -0.2740 -0.5598 0.1222 + 1148TIP3 H158067 3.250 6.664 14.025 -0.7099 0.0576 -1.7607 + 1148TIP3 H258068 3.332 6.790 14.009 -0.0954 0.0447 0.8620 + 1149TIP3 OH258069 3.156 3.981 11.267 0.0169 0.7883 -0.3465 + 1149TIP3 H158070 3.081 4.030 11.231 -0.1775 1.3233 0.7573 + 1149TIP3 H258071 3.130 3.890 11.262 -0.0239 0.8380 -1.5066 + 1150TIP3 OH258072 3.515 11.418 11.878 -0.9491 -0.1178 -0.0413 + 1150TIP3 H158073 3.601 11.396 11.841 -1.0819 0.2686 -0.5900 + 1150TIP3 H258074 3.456 11.351 11.842 -1.0757 0.2499 -0.5266 + 1151TIP3 OH258075 0.079 9.017 14.813 0.4654 0.5333 -0.2770 + 1151TIP3 H158076 -0.010 9.045 14.834 0.7899 0.1201 1.9707 + 1151TIP3 H258077 0.119 9.092 14.769 0.0368 2.1189 1.8564 + 1152TIP3 OH258078 1.341 10.767 7.478 -0.4442 0.3320 0.3732 + 1152TIP3 H158079 1.267 10.705 7.476 -1.2419 1.1182 2.6429 + 1152TIP3 H258080 1.304 10.849 7.443 -0.7811 0.8193 1.8199 + 1153TIP3 OH258081 7.410 5.503 9.746 0.1177 0.1488 0.3580 + 1153TIP3 H158082 7.388 5.572 9.808 2.8547 1.3246 0.1625 + 1153TIP3 H258083 7.425 5.549 9.663 0.0724 -0.9206 -0.2568 + 1154TIP3 OH258084 10.399 2.612 10.194 0.7605 0.1215 0.0199 + 1154TIP3 H158085 10.321 2.665 10.211 1.4314 1.2213 -0.1898 + 1154TIP3 H258086 10.445 2.609 10.278 1.8817 1.8663 -0.4812 + 1155TIP3 OH258087 6.776 7.066 9.913 -0.2494 0.0405 0.4324 + 1155TIP3 H158088 6.769 6.993 9.851 -1.0437 0.9630 -0.6221 + 1155TIP3 H258089 6.770 7.026 9.999 0.7121 -1.2711 -0.0920 + 1156TIP3 OH258090 0.453 5.843 9.630 0.4211 0.1785 -0.8077 + 1156TIP3 H158091 0.441 5.761 9.677 -1.3739 0.0641 -1.4087 + 1156TIP3 H258092 0.546 5.865 9.643 0.6179 -1.2636 0.4243 + 1157TIP3 OH258093 1.521 5.200 8.529 0.2680 0.2187 -0.2305 + 1157TIP3 H158094 1.575 5.233 8.601 1.4904 0.0600 -1.0318 + 1157TIP3 H258095 1.462 5.137 8.570 1.1263 -0.0688 0.6041 + 1158TIP3 OH258096 10.799 3.254 11.507 0.0947 0.3083 0.6810 + 1158TIP3 H158097 10.722 3.213 11.467 -0.0484 -1.5601 2.6998 + 1158TIP3 H258098 10.763 3.321 11.565 0.2610 2.2741 -1.3375 + 1159TIP3 OH258099 10.666 10.128 14.449 -0.3915 0.6224 0.1021 + 1159TIP3 H158100 10.585 10.085 14.475 -0.0167 0.0990 0.4157 + 1159TIP3 H258101 10.698 10.171 14.528 -0.0457 0.3106 0.1375 + 1160TIP3 OH258102 0.877 4.163 10.890 -0.0937 0.1941 0.0117 + 1160TIP3 H158103 0.932 4.150 10.968 0.3332 0.8781 -0.1648 + 1160TIP3 H258104 0.823 4.084 10.886 -0.3094 0.2659 1.1506 + 1161TIP3 OH258105 10.633 2.744 13.918 -0.0136 -0.1917 0.6066 + 1161TIP3 H158106 10.693 2.723 13.990 1.0224 1.2558 0.2150 + 1161TIP3 H258107 10.674 2.705 13.841 0.1434 0.3047 0.4338 + 1162TIP3 OH258108 0.335 9.460 12.171 0.2637 -0.0957 0.4481 + 1162TIP3 H158109 0.373 9.401 12.236 -0.4679 0.4453 1.4119 + 1162TIP3 H258110 0.396 9.534 12.167 0.9437 -0.6876 -0.4176 + 1163TIP3 OH258111 2.164 1.142 8.734 0.1183 0.2060 -0.9501 + 1163TIP3 H158112 2.231 1.083 8.770 0.3964 -0.0051 -1.7754 + 1163TIP3 H258113 2.143 1.201 8.806 2.2489 1.2114 -1.0715 + 1164TIP3 OH258114 1.644 6.579 10.024 0.1847 -0.6332 0.7992 + 1164TIP3 H158115 1.663 6.526 9.946 0.8994 1.1342 -0.3030 + 1164TIP3 H258116 1.636 6.516 10.095 0.4651 -2.2375 -0.5375 + 1165TIP3 OH258117 9.394 9.104 13.791 0.8127 -0.4595 0.1891 + 1165TIP3 H158118 9.349 9.172 13.742 0.9981 0.3556 1.1212 + 1165TIP3 H258119 9.450 9.151 13.852 2.5042 -1.4318 -0.5238 + 1166TIP3 OH258120 6.927 0.540 9.750 -0.2343 0.5074 -0.7241 + 1166TIP3 H158121 7.015 0.545 9.713 0.1526 0.1883 0.1320 + 1166TIP3 H258122 6.933 0.588 9.832 -0.3402 -1.1906 0.3050 + 1167TIP3 OH258123 6.180 5.459 10.854 0.0711 -0.4102 0.6420 + 1167TIP3 H158124 6.146 5.536 10.809 2.1030 -1.1539 -2.5392 + 1167TIP3 H258125 6.260 5.489 10.897 -0.0326 -0.4070 0.8336 + 1168TIP3 OH258126 0.807 2.658 9.231 -0.4174 0.2323 -0.5508 + 1168TIP3 H158127 0.806 2.738 9.177 -0.0676 0.3534 -0.3798 + 1168TIP3 H258128 0.884 2.668 9.287 0.4355 -0.8647 -1.4803 + 1169TIP3 OH258129 0.977 1.135 10.823 -0.1221 -0.0768 -0.3287 + 1169TIP3 H158130 0.984 1.069 10.755 0.5304 0.2132 -0.5456 + 1169TIP3 H258131 0.931 1.208 10.781 2.5792 1.1801 -1.3049 + 1170TIP3 OH258132 6.861 11.388 14.342 -0.2890 -0.3910 -0.5699 + 1170TIP3 H158133 6.884 11.360 14.430 -0.4463 1.2422 0.0096 + 1170TIP3 H258134 6.826 11.309 14.301 0.0347 -1.2416 0.7277 + 1171TIP3 OH258135 6.346 7.868 8.838 -0.2120 0.2757 0.3243 + 1171TIP3 H158136 6.265 7.909 8.809 -0.4476 0.2929 0.9858 + 1171TIP3 H258137 6.363 7.799 8.774 0.1466 1.3234 -0.7638 + 1172TIP3 OH258138 9.060 3.619 14.805 0.4557 0.2830 0.1897 + 1172TIP3 H158139 9.153 3.601 14.788 0.2022 -1.0818 0.1019 + 1172TIP3 H258140 9.030 3.542 14.854 -0.1929 1.5658 1.9001 + 1173TIP3 OH258141 10.407 1.641 11.535 0.6235 0.1019 -0.4653 + 1173TIP3 H158142 10.351 1.714 11.508 0.9328 0.6228 0.2727 + 1173TIP3 H258143 10.346 1.571 11.556 0.1980 0.7737 0.6633 + 1174TIP3 OH258144 10.863 0.688 12.181 0.0566 -0.4359 -0.0485 + 1174TIP3 H158145 10.918 0.756 12.219 1.5001 -0.5020 -1.8784 + 1174TIP3 H258146 10.776 0.729 12.174 0.4964 0.6162 0.4407 + 1175TIP3 OH258147 5.038 4.813 10.634 -0.0330 -0.0538 0.0686 + 1175TIP3 H158148 5.079 4.835 10.551 1.4202 -0.3094 0.6986 + 1175TIP3 H258149 4.982 4.737 10.614 -0.0336 0.1643 -0.7570 + 1176TIP3 OH258150 11.226 2.050 11.470 0.3294 -0.2927 -0.1521 + 1176TIP3 H158151 11.278 2.030 11.548 0.7393 0.2478 -0.2753 + 1176TIP3 H258152 11.232 2.145 11.462 -1.2943 -0.1373 0.2443 + 1177TIP3 OH258153 1.229 11.152 9.134 0.6196 -0.0595 -0.1328 + 1177TIP3 H158154 1.319 11.170 9.162 0.4515 -0.3727 0.6251 + 1177TIP3 H258155 1.175 11.198 9.198 0.2160 -1.2824 0.4161 + 1178TIP3 OH258156 5.276 0.685 9.838 0.0065 0.1511 0.8167 + 1178TIP3 H158157 5.205 0.685 9.902 0.2639 0.5686 1.1004 + 1178TIP3 H258158 5.250 0.618 9.774 -0.8086 0.5328 0.7323 + 1179TIP3 OH258159 5.649 4.109 10.241 -0.4323 -0.6923 0.1098 + 1179TIP3 H158160 5.614 4.034 10.192 -0.4370 -1.2787 0.9912 + 1179TIP3 H258161 5.707 4.070 10.306 -0.8824 0.0258 0.9606 + 1180TIP3 OH258162 7.025 7.738 9.035 -0.0175 -0.2202 0.6256 + 1180TIP3 H158163 7.029 7.671 8.966 -1.0982 -0.4164 0.7421 + 1180TIP3 H258164 6.932 7.759 9.042 0.0476 -0.3959 2.2135 + 1181TIP3 OH258165 3.671 5.645 13.486 0.1076 -0.4254 -0.1358 + 1181TIP3 H158166 3.719 5.628 13.567 -1.1551 0.9848 0.9593 + 1181TIP3 H258167 3.684 5.565 13.434 -0.5431 -2.1684 2.1964 + 1182TIP3 OH258168 2.917 2.156 13.202 -0.1121 -0.1546 -0.0720 + 1182TIP3 H158169 2.944 2.115 13.284 -1.1883 0.8453 0.8129 + 1182TIP3 H258170 2.850 2.220 13.228 0.1851 0.8329 -1.6109 + 1183TIP3 OH258171 9.662 5.130 11.340 0.5001 0.1661 -0.0347 + 1183TIP3 H158172 9.617 5.158 11.261 1.0206 -0.5289 -0.5908 + 1183TIP3 H258173 9.645 5.036 11.346 -0.2935 0.3608 1.1836 + 1184TIP3 OH258174 5.163 2.695 8.964 0.3862 -0.5273 -0.0971 + 1184TIP3 H158175 5.250 2.692 9.002 0.8300 1.7409 -0.7354 + 1184TIP3 H258176 5.176 2.737 8.879 -1.3087 -0.2390 -0.2538 + 1185TIP3 OH258177 0.673 2.841 13.596 -0.2173 -0.0889 0.0408 + 1185TIP3 H158178 0.720 2.915 13.558 0.5094 -1.2012 -1.3236 + 1185TIP3 H258179 0.657 2.867 13.687 0.5734 1.4628 -0.2200 + 1186TIP3 OH258180 0.192 1.007 13.341 -0.4305 -0.1840 -0.4412 + 1186TIP3 H158181 0.100 0.980 13.339 -0.3526 -0.5062 0.2435 + 1186TIP3 H258182 0.229 0.961 13.415 0.6326 -1.1396 -1.5270 + 1187TIP3 OH258183 7.190 1.414 13.253 0.1088 0.1271 -0.3213 + 1187TIP3 H158184 7.221 1.389 13.166 2.5776 1.9991 -0.0824 + 1187TIP3 H258185 7.095 1.407 13.248 0.1912 0.2116 -3.1886 + 1188TIP3 OH258186 3.584 1.175 10.882 -0.2731 -0.5506 -0.4250 + 1188TIP3 H158187 3.587 1.080 10.899 0.1912 -0.6008 -0.7503 + 1188TIP3 H258188 3.587 1.215 10.969 -0.8853 -0.8385 -0.2648 + 1189TIP3 OH258189 4.984 10.863 9.441 0.4989 0.4151 -0.1056 + 1189TIP3 H158190 5.080 10.859 9.433 0.3388 -0.1362 -2.3617 + 1189TIP3 H258191 4.952 10.841 9.354 -1.7609 -1.5141 1.1024 + 1190TIP3 OH258192 1.226 1.052 14.032 0.5970 -0.0245 -0.2377 + 1190TIP3 H158193 1.254 1.111 13.962 0.5589 -0.1123 -0.3256 + 1190TIP3 H258194 1.265 0.968 14.011 -0.3952 -0.3612 -0.8022 + 1191TIP3 OH258195 3.603 4.016 11.246 -0.3746 -0.2459 -0.3550 + 1191TIP3 H158196 3.695 4.026 11.224 0.0062 0.5055 1.4229 + 1191TIP3 H258197 3.603 3.959 11.324 -1.5115 -1.3057 -1.0959 + 1192TIP3 OH258198 2.434 0.121 8.059 0.3214 0.3885 -0.6807 + 1192TIP3 H158199 2.503 0.137 8.123 -1.1287 1.6889 0.6712 + 1192TIP3 H258200 2.480 0.104 7.977 2.2667 -1.5673 0.6910 + 1193TIP3 OH258201 10.860 8.482 8.420 -0.3658 0.5421 0.3192 + 1193TIP3 H158202 10.785 8.477 8.479 -0.4624 -2.0405 0.1093 + 1193TIP3 H258203 10.851 8.567 8.377 -1.4877 1.5669 2.4093 + 1194TIP3 OH258204 4.278 3.266 13.600 0.4996 0.7609 -0.0932 + 1194TIP3 H158205 4.211 3.198 13.609 0.5273 0.6639 -0.6174 + 1194TIP3 H258206 4.359 3.218 13.583 0.3933 0.9469 -1.1833 + 1195TIP3 OH258207 7.053 5.359 11.547 -0.4562 0.4296 -0.7723 + 1195TIP3 H158208 6.967 5.317 11.550 0.3883 -1.3634 2.1906 + 1195TIP3 H258209 7.038 5.446 11.584 -0.9916 0.0763 -0.1395 + 1196TIP3 OH258210 0.132 3.653 7.164 0.5901 0.5395 -0.4144 + 1196TIP3 H158211 0.151 3.742 7.194 -0.3910 1.1102 -1.4496 + 1196TIP3 H258212 0.051 3.660 7.115 -0.4689 -1.2423 0.9521 + 1197TIP3 OH258213 0.086 11.239 14.152 0.4445 0.6031 0.6609 + 1197TIP3 H158214 0.108 11.305 14.087 0.4897 1.0961 1.1618 + 1197TIP3 H258215 0.103 11.282 14.236 0.9085 -0.1982 0.9915 + 1198TIP3 OH258216 7.092 0.920 7.987 0.7376 0.5122 -0.2098 + 1198TIP3 H158217 7.168 0.862 7.989 1.1324 1.0434 1.6427 + 1198TIP3 H258218 7.076 0.935 7.893 2.0410 -0.7108 -0.6625 + 1199TIP3 OH258219 6.330 10.875 9.900 -0.0206 -0.2350 0.5847 + 1199TIP3 H158220 6.280 10.828 9.833 -0.7482 2.6303 -1.0403 + 1199TIP3 H258221 6.416 10.833 9.899 0.2410 0.1576 -2.7620 + 1200TIP3 OH258222 7.629 4.751 13.248 -0.3426 -0.3206 0.8124 + 1200TIP3 H158223 7.604 4.682 13.186 0.6477 -0.0560 0.0940 + 1200TIP3 H258224 7.556 4.813 13.245 -1.3764 -1.4533 1.6736 + 1201TIP3 OH258225 0.414 10.069 13.447 -0.4580 -0.0684 -0.1416 + 1201TIP3 H158226 0.361 10.146 13.424 0.7922 0.8968 0.0974 + 1201TIP3 H258227 0.389 10.002 13.383 0.2898 1.3690 -2.0448 + 1202TIP3 OH258228 2.181 0.382 11.342 0.9335 0.3783 -0.0100 + 1202TIP3 H158229 2.137 0.456 11.383 -1.0163 -1.3456 1.1726 + 1202TIP3 H258230 2.232 0.421 11.271 -2.0127 2.5983 -1.0828 + 1203TIP3 OH258231 10.756 4.315 13.864 -0.1505 -0.5590 -0.2240 + 1203TIP3 H158232 10.761 4.411 13.866 -0.6943 -0.5401 1.4847 + 1203TIP3 H258233 10.816 4.290 13.793 0.9159 0.9758 0.0770 + 1204TIP3 OH258234 6.906 11.175 12.022 -0.1727 0.3676 -0.3993 + 1204TIP3 H158235 6.993 11.211 12.000 1.2632 -1.9874 0.9842 + 1204TIP3 H258236 6.849 11.251 12.023 2.3976 2.4762 1.1562 + 1205TIP3 OH258237 10.461 0.999 12.257 -0.2663 0.0629 -0.7364 + 1205TIP3 H158238 10.463 0.983 12.162 -0.0146 0.1164 -0.7421 + 1205TIP3 H258239 10.414 1.082 12.266 -1.2219 -0.4654 -0.7353 + 1206TIP3 OH258240 3.820 5.406 8.110 -0.1181 -0.0671 -0.0728 + 1206TIP3 H158241 3.793 5.406 8.202 -0.1957 1.1968 -0.0713 + 1206TIP3 H258242 3.741 5.382 8.062 -0.8980 2.0778 0.0348 + 1207TIP3 OH258243 3.533 4.827 8.562 0.2728 0.4654 0.1700 + 1207TIP3 H158244 3.611 4.882 8.566 0.1441 0.5880 1.3040 + 1207TIP3 H258245 3.540 4.768 8.637 -1.2729 1.2494 0.9852 + 1208TIP3 OH258246 9.027 0.039 9.073 -0.1741 -0.4049 0.5278 + 1208TIP3 H158247 9.047 0.085 9.155 -1.7292 2.6649 -0.6605 + 1208TIP3 H258248 9.107 0.046 9.022 -0.0390 0.0063 0.7897 + 1209TIP3 OH258249 10.170 1.462 9.362 0.1062 0.3356 -0.7010 + 1209TIP3 H158250 10.182 1.556 9.354 0.8836 0.2775 -0.2777 + 1209TIP3 H258251 10.144 1.433 9.274 -2.7703 1.2984 -0.2730 + 1210TIP3 OH258252 6.472 6.790 10.160 -0.3628 -0.4048 0.1858 + 1210TIP3 H158253 6.483 6.731 10.235 -0.4002 -0.0853 0.4468 + 1210TIP3 H258254 6.550 6.845 10.162 0.1393 -1.0759 -0.6307 + 1211TIP3 OH258255 8.931 0.689 8.786 -0.1181 -0.2922 0.3828 + 1211TIP3 H158256 8.882 0.769 8.807 -0.1176 -0.0279 -0.5827 + 1211TIP3 H258257 9.015 0.720 8.754 0.5193 -0.7388 1.5562 + 1212TIP3 OH258258 3.384 4.893 12.800 0.2513 0.4031 0.2950 + 1212TIP3 H158259 3.321 4.858 12.864 1.2840 -0.7669 0.7006 + 1212TIP3 H258260 3.396 4.823 12.736 -0.5336 1.4500 -1.0548 + 1213TIP3 OH258261 4.650 8.054 8.909 0.5627 -0.3049 -0.0280 + 1213TIP3 H158262 4.555 8.055 8.922 0.4602 0.2780 -0.7392 + 1213TIP3 H258263 4.686 8.034 8.995 -0.1803 0.2129 0.4106 + 1214TIP3 OH258264 5.403 3.913 8.009 0.5291 0.2778 0.2973 + 1214TIP3 H158265 5.335 3.913 8.077 -1.7958 -0.6339 -1.8439 + 1214TIP3 H258266 5.443 4.000 8.015 -0.4636 0.6565 1.9950 + 1215TIP3 OH258267 1.777 6.999 8.162 -0.4503 0.1378 0.2768 + 1215TIP3 H158268 1.794 7.028 8.252 0.8590 0.3461 -0.0164 + 1215TIP3 H258269 1.771 6.904 8.169 0.3045 0.0994 0.4986 + 1216TIP3 OH258270 1.145 3.115 13.428 0.2111 0.6710 0.3081 + 1216TIP3 H158271 1.190 3.147 13.349 1.1707 -1.1900 0.0395 + 1216TIP3 H258272 1.207 3.133 13.499 1.3471 -1.5983 -0.0184 + 1217TIP3 OH258273 3.318 1.544 7.258 0.3980 0.1336 -0.1573 + 1217TIP3 H158274 3.302 1.639 7.255 0.2144 0.0845 -1.9534 + 1217TIP3 H258275 3.396 1.535 7.313 0.0626 1.2701 0.5424 + 1218TIP3 OH258276 6.952 9.336 11.941 -0.1525 -0.4010 0.4624 + 1218TIP3 H158277 7.014 9.271 11.974 0.0660 -0.0302 0.7902 + 1218TIP3 H258278 6.921 9.300 11.858 2.1315 0.4074 -0.8292 + 1219TIP3 OH258279 4.145 9.898 11.757 0.7211 -0.6230 -0.6313 + 1219TIP3 H158280 4.136 9.804 11.743 -3.2907 -0.4572 -0.3617 + 1219TIP3 H258281 4.173 9.906 11.848 -1.4134 -1.6539 0.1902 + 1220TIP3 OH258282 8.092 3.294 9.478 -0.0143 0.2833 -0.2777 + 1220TIP3 H158283 8.116 3.341 9.398 3.3177 -0.8131 -0.0668 + 1220TIP3 H258284 8.061 3.209 9.447 -1.3127 0.7777 -0.4328 + 1221TIP3 OH258285 7.428 6.264 12.804 -0.3528 0.6319 -0.0423 + 1221TIP3 H158286 7.406 6.200 12.736 0.3805 -0.6176 0.8484 + 1221TIP3 H258287 7.364 6.248 12.873 0.4568 0.1196 0.6157 + 1222TIP3 OH258288 8.192 6.100 8.355 0.0188 0.0725 -0.2844 + 1222TIP3 H158289 8.190 6.188 8.391 0.6618 0.1523 -0.4340 + 1222TIP3 H258290 8.251 6.105 8.280 -0.1849 -0.4137 -0.4855 + 1223TIP3 OH258291 3.308 9.336 11.018 -0.1784 -0.2805 -0.3700 + 1223TIP3 H158292 3.359 9.414 11.040 0.1822 -0.5851 -0.1135 + 1223TIP3 H258293 3.365 9.287 10.958 -0.0048 -0.8160 0.2297 + 1224TIP3 OH258294 0.030 2.276 14.207 -0.0922 0.0084 0.3250 + 1224TIP3 H158295 -0.057 2.309 14.187 0.1196 -0.6518 -1.8385 + 1224TIP3 H258296 0.030 2.264 14.302 -2.0815 0.7457 0.4475 + 1225TIP3 OH258297 0.221 6.059 8.554 -0.6667 0.1158 -0.1608 + 1225TIP3 H158298 0.160 6.109 8.608 -0.3206 1.0012 -0.5795 + 1225TIP3 H258299 0.190 5.968 8.562 -2.0614 0.5431 -0.3994 + 1226TIP3 OH258300 5.762 1.686 13.087 -0.1907 0.1668 0.2448 + 1226TIP3 H158301 5.845 1.671 13.132 0.2841 -0.1738 -0.7290 + 1226TIP3 H258302 5.775 1.766 13.037 -0.2242 -0.2299 -0.4109 + 1227TIP3 OH258303 1.212 7.770 11.539 -0.0202 -0.3161 0.2248 + 1227TIP3 H158304 1.121 7.778 11.566 0.0090 -2.3873 1.1517 + 1227TIP3 H258305 1.263 7.792 11.617 0.3407 1.6394 -0.5154 + 1228TIP3 OH258306 10.583 11.211 13.514 -0.5322 -0.3305 -0.8033 + 1228TIP3 H158307 10.609 11.134 13.563 1.8352 0.6816 -0.3394 + 1228TIP3 H258308 10.531 11.263 13.575 -0.8613 -0.8517 -0.6366 + 1229TIP3 OH258309 5.076 0.987 7.955 -0.2887 0.2119 0.1825 + 1229TIP3 H158310 5.099 1.042 8.030 -2.3320 0.3382 0.7850 + 1229TIP3 H258311 5.010 0.926 7.989 0.7229 -1.5818 -0.8674 + 1230TIP3 OH258312 5.739 1.021 10.022 -0.2547 0.1561 -0.3424 + 1230TIP3 H158313 5.835 1.020 10.029 -0.2929 1.2632 0.7323 + 1230TIP3 H258314 5.713 0.935 10.054 0.3206 0.4524 1.0094 + 1231TIP3 OH258315 8.330 0.224 7.840 0.6379 -0.2611 -0.2340 + 1231TIP3 H158316 8.313 0.146 7.787 3.4756 -2.3105 1.6000 + 1231TIP3 H258317 8.393 0.274 7.788 -0.6573 0.5309 -1.0991 + 1232TIP3 OH258318 7.016 2.642 11.778 0.8287 0.0855 0.3963 + 1232TIP3 H158319 7.016 2.738 11.778 -0.1157 0.1003 0.6127 + 1232TIP3 H258320 6.935 2.618 11.732 1.3063 -0.6195 -0.1115 + 1233TIP3 OH258321 1.006 1.387 8.282 0.7611 0.5582 -0.1363 + 1233TIP3 H158322 1.019 1.396 8.187 1.6551 0.3459 -0.0373 + 1233TIP3 H258323 0.918 1.349 8.290 1.2865 -0.9292 -0.9587 + 1234TIP3 OH258324 8.249 11.002 9.403 0.5621 0.1898 -0.0954 + 1234TIP3 H158325 8.259 10.907 9.409 0.8212 0.2533 0.5392 + 1234TIP3 H258326 8.237 11.030 9.494 -0.5885 0.6427 -0.3730 + 1235TIP3 OH258327 0.907 4.219 8.281 -0.1962 -0.3642 0.4927 + 1235TIP3 H158328 0.943 4.284 8.221 -2.3118 0.5868 0.1342 + 1235TIP3 H258329 0.965 4.220 8.357 -1.2670 3.6642 1.5089 + 1236TIP3 OH258330 10.515 5.359 11.360 0.3966 -0.2923 -0.1350 + 1236TIP3 H158331 10.559 5.428 11.311 0.4442 -0.2162 0.0124 + 1236TIP3 H258332 10.422 5.368 11.339 0.3702 -0.0075 0.1008 + 1237TIP3 OH258333 4.089 9.830 9.597 0.1095 -0.0020 0.1424 + 1237TIP3 H158334 4.042 9.770 9.538 0.7948 -0.4371 0.0267 + 1237TIP3 H258335 4.140 9.772 9.654 -0.4050 0.4207 1.0532 + 1238TIP3 OH258336 6.012 7.102 10.967 0.2570 -0.2553 -0.1708 + 1238TIP3 H158337 6.089 7.156 10.950 -0.1562 -0.1100 -1.7974 + 1238TIP3 H258338 5.991 7.064 10.881 -0.6280 -1.4293 0.5400 + 1239TIP3 OH258339 9.776 11.145 10.408 0.6941 0.2578 -0.4045 + 1239TIP3 H158340 9.687 11.173 10.429 1.0096 1.7293 -0.8727 + 1239TIP3 H258341 9.766 11.084 10.335 0.1006 1.0323 -0.9850 + 1240TIP3 OH258342 1.741 0.756 7.544 -0.4441 -0.1571 -0.1505 + 1240TIP3 H158343 1.816 0.697 7.543 -0.8989 -0.7321 -0.5272 + 1240TIP3 H258344 1.680 0.716 7.605 -0.1503 0.7001 0.7452 + 1241TIP3 OH258345 5.035 5.822 12.464 -0.0364 0.1760 -0.3502 + 1241TIP3 H158346 4.998 5.907 12.488 -0.1596 -0.0165 0.1550 + 1241TIP3 H258347 4.980 5.759 12.509 0.9835 -0.1166 0.5231 + 1242TIP3 OH258348 8.864 7.421 12.448 0.2709 -0.5437 0.2941 + 1242TIP3 H158349 8.941 7.371 12.423 0.8353 0.1379 0.6476 + 1242TIP3 H258350 8.808 7.420 12.370 2.1870 1.9346 -1.2589 + 1243TIP3 OH258351 9.762 1.377 12.253 0.2715 0.3017 0.4990 + 1243TIP3 H158352 9.716 1.412 12.176 -1.7308 -1.1148 0.9653 + 1243TIP3 H258353 9.803 1.297 12.221 1.5287 0.9886 0.3529 + 1244TIP3 OH258354 9.726 6.854 12.784 0.4011 0.5180 0.0901 + 1244TIP3 H158355 9.675 6.913 12.729 0.7406 0.3250 -0.4445 + 1244TIP3 H258356 9.759 6.787 12.723 -0.2145 -0.3874 0.7314 + 1245TIP3 OH258357 5.461 11.048 12.338 -0.1432 1.0168 0.2685 + 1245TIP3 H158358 5.370 11.072 12.356 0.0024 1.9190 -0.1326 + 1245TIP3 H258359 5.492 11.116 12.278 0.5668 0.2923 -0.2037 + 1246TIP3 OH258360 8.005 5.174 10.478 0.0584 0.1773 -0.7405 + 1246TIP3 H158361 8.021 5.168 10.384 2.7288 0.7431 -0.4071 + 1246TIP3 H258362 8.048 5.255 10.504 -0.1705 -0.2419 1.0594 + 1247TIP3 OH258363 10.703 3.336 7.957 -0.3274 -0.3293 0.1566 + 1247TIP3 H158364 10.765 3.380 8.015 1.2281 1.2088 -2.4637 + 1247TIP3 H258365 10.750 3.258 7.927 0.2689 0.6466 -1.5553 + 1248TIP3 OH258366 9.119 4.780 9.055 -0.4348 0.4194 -0.6201 + 1248TIP3 H158367 9.205 4.740 9.070 -1.2468 -0.6697 1.5892 + 1248TIP3 H258368 9.139 4.863 9.012 1.6212 -0.3273 -1.2442 + 1249TIP3 OH258369 1.961 9.211 10.339 0.5212 0.7204 -0.7401 + 1249TIP3 H158370 2.002 9.293 10.366 1.9798 -0.0807 -0.3781 + 1249TIP3 H258371 1.996 9.146 10.401 -0.1906 -0.2579 -1.3383 + 1250TIP3 OH258372 9.328 0.476 8.893 0.2962 -0.4396 0.0963 + 1250TIP3 H158373 9.354 0.385 8.908 0.7618 -0.3415 -0.0925 + 1250TIP3 H258374 9.241 0.483 8.931 0.8637 -0.5671 1.4823 + 1251TIP3 OH258375 10.491 5.179 10.214 -0.1030 0.4809 -0.4241 + 1251TIP3 H158376 10.514 5.164 10.122 3.7845 -0.6044 0.5127 + 1251TIP3 H258377 10.452 5.097 10.243 -3.8669 1.6742 -1.5606 + 1252TIP3 OH258378 4.694 9.358 12.867 0.1438 -0.7154 -0.2773 + 1252TIP3 H158379 4.763 9.324 12.810 -1.3919 -2.8166 -1.0124 + 1252TIP3 H258380 4.683 9.291 12.935 0.2940 0.6303 1.1410 + 1253TIP3 OH258381 4.487 0.960 7.979 0.2741 -0.3378 -0.3668 + 1253TIP3 H158382 4.425 0.985 8.048 2.2265 0.5038 1.2241 + 1253TIP3 H258383 4.481 0.864 7.975 0.1612 -0.4181 1.0672 + 1254TIP3 OH258384 4.922 10.429 8.323 -0.2191 -0.3412 0.0814 + 1254TIP3 H158385 4.992 10.367 8.343 0.4275 0.2449 -0.2637 + 1254TIP3 H258386 4.967 10.500 8.276 -0.9294 0.3873 0.4767 + 1255TIP3 OH258387 2.284 2.267 8.825 -0.4379 -0.0411 -0.1617 + 1255TIP3 H158388 2.251 2.330 8.761 -0.2087 -0.9113 -1.1573 + 1255TIP3 H258389 2.346 2.213 8.777 0.8608 0.1919 1.1524 + 1256TIP3 OH258390 0.791 9.666 11.397 -0.0082 -0.0174 0.5722 + 1256TIP3 H158391 0.709 9.709 11.375 0.9451 0.7026 -1.9958 + 1256TIP3 H258392 0.780 9.576 11.367 0.4799 0.3841 -0.9440 + 1257TIP3 OH258393 4.110 2.124 11.558 0.0513 0.3982 0.0952 + 1257TIP3 H158394 4.059 2.043 11.561 -0.9843 0.7454 -3.5850 + 1257TIP3 H258395 4.201 2.095 11.565 -0.3541 -0.9237 0.2120 + 1258TIP3 OH258396 8.515 6.503 8.558 0.4391 0.6253 0.5342 + 1258TIP3 H158397 8.503 6.408 8.547 3.5089 0.1646 0.3015 + 1258TIP3 H258398 8.532 6.535 8.469 1.0956 1.0643 0.8096 + 1259TIP3 OH258399 3.097 0.437 8.292 -0.8128 -0.5587 -0.2105 + 1259TIP3 H158400 3.176 0.445 8.346 -1.0778 0.0298 0.1088 + 1259TIP3 H258401 3.117 0.368 8.230 -0.6155 -1.4925 0.8539 + 1260TIP3 OH258402 11.270 1.704 12.656 0.3351 -0.4551 0.5028 + 1260TIP3 H158403 11.204 1.681 12.721 0.3790 2.5372 1.7495 + 1260TIP3 H258404 11.283 1.798 12.666 2.5039 -0.3705 -1.8807 + 1261TIP3 OH258405 6.977 3.155 9.357 0.2042 0.1119 0.3690 + 1261TIP3 H158406 6.992 3.237 9.310 0.9613 0.1492 0.6610 + 1261TIP3 H258407 7.049 3.098 9.329 0.6045 0.0994 1.3825 + 1262TIP3 OH258408 5.940 1.278 13.584 -0.4092 -0.5829 -0.4964 + 1262TIP3 H158409 5.996 1.353 13.604 -1.5813 0.3954 -0.8078 + 1262TIP3 H258410 5.960 1.257 13.493 0.5037 -1.1813 -0.1731 + 1263TIP3 OH258411 3.650 5.979 13.354 -0.6869 -0.0227 0.2373 + 1263TIP3 H158412 3.731 5.995 13.401 0.0104 0.1029 -0.9795 + 1263TIP3 H258413 3.601 6.061 13.363 0.5920 0.9876 -1.4717 + 1264TIP3 OH258414 1.513 3.511 7.567 0.3245 0.3067 -0.0785 + 1264TIP3 H158415 1.461 3.528 7.645 -0.1254 1.5356 -0.6282 + 1264TIP3 H258416 1.463 3.445 7.518 1.4138 -1.7539 1.4057 + 1265TIP3 OH258417 6.208 7.956 11.347 -0.2790 0.3481 0.6284 + 1265TIP3 H158418 6.162 7.970 11.430 -1.4585 -1.5152 0.3639 + 1265TIP3 H258419 6.276 7.892 11.368 -1.3653 -1.0774 -0.0247 + 1266TIP3 OH258420 3.914 5.563 11.342 0.2438 0.3913 0.0624 + 1266TIP3 H158421 3.848 5.495 11.356 0.7833 -0.3002 -0.6436 + 1266TIP3 H258422 3.939 5.591 11.430 -0.2270 -0.0828 0.3535 + 1267TIP3 OH258423 4.392 0.853 10.868 -0.0763 -0.5998 0.8876 + 1267TIP3 H158424 4.387 0.764 10.903 -2.9388 -1.1167 -0.5518 + 1267TIP3 H258425 4.314 0.896 10.902 -0.3872 0.3741 -0.9587 + 1268TIP3 OH258426 5.276 0.826 13.529 -0.3675 0.0167 -0.0203 + 1268TIP3 H158427 5.329 0.814 13.608 0.7852 -1.1741 -0.9435 + 1268TIP3 H258428 5.205 0.884 13.557 0.0855 -0.2638 1.8517 + 1269TIP3 OH258429 0.826 8.045 8.680 -0.7317 -0.6334 -0.3476 + 1269TIP3 H158430 0.776 8.052 8.761 -0.1540 0.6811 -0.0863 + 1269TIP3 H258431 0.856 7.954 8.678 0.0483 -0.4393 1.4039 + 1270TIP3 OH258432 0.478 0.979 9.222 0.0585 0.0137 0.2091 + 1270TIP3 H158433 0.412 1.021 9.168 0.7645 0.7227 -0.1156 + 1270TIP3 H258434 0.474 1.026 9.306 0.4946 0.4092 0.0163 + 1271TIP3 OH258435 4.554 1.425 11.591 -0.1579 0.4913 -0.0564 + 1271TIP3 H158436 4.523 1.392 11.675 -0.6968 -1.8521 -1.0792 + 1271TIP3 H258437 4.618 1.359 11.562 0.3329 1.4766 -1.2813 + 1272TIP3 OH258438 3.164 4.875 12.097 -0.3793 0.0439 0.0637 + 1272TIP3 H158439 3.195 4.962 12.070 -1.5728 0.6507 0.5806 + 1272TIP3 H258440 3.244 4.827 12.117 0.2789 1.2944 0.5818 + 1273TIP3 OH258441 5.858 8.455 14.384 -0.1646 -0.0346 0.3110 + 1273TIP3 H158442 5.795 8.391 14.352 -1.0675 1.2106 -0.5587 + 1273TIP3 H258443 5.940 8.432 14.341 -0.2387 -1.1223 0.7260 + 1274TIP3 OH258444 11.028 3.717 10.211 -0.0469 0.1569 -0.0497 + 1274TIP3 H158445 11.089 3.791 10.198 -0.1956 0.1757 -0.6489 + 1274TIP3 H258446 11.003 3.691 10.123 0.4354 -0.9796 0.1387 + 1275TIP3 OH258447 6.707 9.347 12.067 0.2304 -0.4705 -0.0749 + 1275TIP3 H158448 6.745 9.354 12.154 0.1270 -0.8326 0.0012 + 1275TIP3 H258449 6.769 9.293 12.018 -0.7485 -2.0825 0.3954 + 1276TIP3 OH258450 11.306 4.709 7.743 0.3231 0.3629 0.4023 + 1276TIP3 H158451 11.212 4.709 7.762 -0.2669 0.2033 -2.1583 + 1276TIP3 H258452 11.327 4.618 7.725 1.0521 0.3605 1.2322 + 1277TIP3 OH258453 3.915 2.856 11.125 -0.4388 0.7603 0.2067 + 1277TIP3 H158454 3.943 2.912 11.052 0.2295 -0.7490 -0.7609 + 1277TIP3 H258455 3.874 2.916 11.187 -1.3979 2.0553 -1.5907 + 1278TIP3 OH258456 1.199 1.714 13.845 -0.3908 -0.4504 -0.2575 + 1278TIP3 H158457 1.164 1.753 13.765 0.4937 -0.4624 -0.6644 + 1278TIP3 H258458 1.232 1.628 13.817 -0.8766 -0.8324 0.3045 + 1279TIP3 OH258459 3.482 6.780 10.415 0.4886 -0.1470 -0.2540 + 1279TIP3 H158460 3.459 6.689 10.429 -0.2146 -0.2720 -1.9661 + 1279TIP3 H258461 3.562 6.793 10.465 0.0907 -1.4376 0.7500 + 1280TIP3 OH258462 0.091 7.446 8.209 0.7625 -0.1443 -0.5999 + 1280TIP3 H158463 0.180 7.477 8.226 0.4565 -0.2580 1.5071 + 1280TIP3 H258464 0.035 7.520 8.231 0.2603 -0.6755 -0.0390 + 1281TIP3 OH258465 1.365 4.686 12.741 0.4637 0.8785 0.2700 + 1281TIP3 H158466 1.281 4.725 12.766 0.7024 0.9032 1.0657 + 1281TIP3 H258467 1.343 4.621 12.675 -0.1295 1.2121 0.1303 + 1282TIP3 OH258468 4.771 5.315 10.248 -0.7332 0.4053 -0.1006 + 1282TIP3 H158469 4.772 5.305 10.343 -0.2982 0.2745 -0.1156 + 1282TIP3 H258470 4.857 5.283 10.220 -0.0408 2.3654 -0.3576 + 1283TIP3 OH258471 9.851 0.423 13.699 -0.0055 0.3081 -0.1014 + 1283TIP3 H158472 9.919 0.371 13.657 0.0430 0.4013 -0.1372 + 1283TIP3 H258473 9.769 0.383 13.670 0.0281 0.3822 -0.2955 + 1284TIP3 OH258474 4.538 1.152 6.994 0.5358 -0.2469 1.2294 + 1284TIP3 H158475 4.479 1.220 6.961 0.8609 -1.4979 -2.4199 + 1284TIP3 H258476 4.480 1.078 7.013 0.6031 -0.5401 0.3592 + 1285TIP3 OH258477 6.388 8.459 8.438 -0.0196 0.8346 0.3023 + 1285TIP3 H158478 6.452 8.445 8.508 2.0575 0.2141 -1.6117 + 1285TIP3 H258479 6.416 8.401 8.367 -2.4066 0.9712 -0.8660 + 1286TIP3 OH258480 7.436 1.941 13.804 -0.0598 -0.2970 -0.3111 + 1286TIP3 H158481 7.508 1.955 13.743 -0.2917 -0.3416 -0.5967 + 1286TIP3 H258482 7.396 2.028 13.814 1.0414 0.0734 1.1278 + 1287TIP3 OH258483 9.399 9.222 13.302 -0.0102 0.1164 0.6743 + 1287TIP3 H158484 9.445 9.139 13.298 -0.3078 -0.0115 -0.5080 + 1287TIP3 H258485 9.306 9.199 13.305 -0.1172 0.4019 -0.2009 + 1288TIP3 OH258486 10.356 10.215 7.282 0.0144 0.4501 -0.2847 + 1288TIP3 H158487 10.264 10.192 7.293 -0.0962 1.3619 0.8570 + 1288TIP3 H258488 10.371 10.286 7.345 1.5347 0.2082 -0.3352 + 1289TIP3 OH258489 2.022 1.491 10.507 0.1660 -0.2000 0.2941 + 1289TIP3 H158490 2.044 1.407 10.466 0.2363 -0.4872 0.9203 + 1289TIP3 H258491 2.034 1.476 10.601 2.2450 1.0892 0.3143 + 1290TIP3 OH258492 4.896 11.174 14.372 0.0706 0.2507 0.0045 + 1290TIP3 H158493 4.842 11.231 14.427 -0.6166 1.2204 -1.6056 + 1290TIP3 H258494 4.926 11.230 14.300 -0.1345 -1.2556 -1.3248 + 1291TIP3 OH258495 0.753 0.497 9.375 -0.1363 -0.0963 -0.0923 + 1291TIP3 H158496 0.787 0.586 9.382 0.4461 -0.3061 -0.1905 + 1291TIP3 H258497 0.689 0.502 9.304 2.1053 -0.3805 -2.2888 + 1292TIP3 OH258498 7.306 4.350 8.910 -0.5604 0.6253 -0.6349 + 1292TIP3 H158499 7.297 4.434 8.954 0.3498 -0.4494 1.8304 + 1292TIP3 H258500 7.393 4.351 8.872 -0.5147 0.7702 -0.5253 + 1293TIP3 OH258501 8.269 9.168 10.654 0.0920 -0.5976 -0.0125 + 1293TIP3 H158502 8.247 9.243 10.599 0.6029 -1.1644 -1.0396 + 1293TIP3 H258503 8.240 9.092 10.603 1.2825 -1.1789 0.1194 + 1294TIP3 OH258504 5.221 0.121 10.734 -0.3216 -0.1378 -0.7284 + 1294TIP3 H158505 5.311 0.134 10.706 -0.0065 0.4561 0.5041 + 1294TIP3 H258506 5.212 0.026 10.745 1.1374 -0.0173 2.1850 + 1295TIP3 OH258507 6.975 1.699 10.991 -0.0648 0.0651 0.4166 + 1295TIP3 H158508 7.016 1.655 11.066 -1.9827 -3.5439 -0.4015 + 1295TIP3 H258509 6.899 1.743 11.028 -0.5954 -1.0891 0.7617 + 1296TIP3 OH258510 8.528 5.560 14.095 0.0135 -0.0248 0.2476 + 1296TIP3 H158511 8.562 5.507 14.023 -1.5124 -1.3320 0.4418 + 1296TIP3 H258512 8.606 5.600 14.134 1.0655 -0.9467 -0.8410 + 1297TIP3 OH258513 11.452 10.795 8.980 0.0112 -0.5984 -0.4466 + 1297TIP3 H158514 11.382 10.837 8.930 -0.7703 -0.8623 0.3808 + 1297TIP3 H258515 11.522 10.861 8.984 -1.3375 0.8623 1.1668 + 1298TIP3 OH258516 5.914 9.544 11.700 -0.6690 0.4032 0.3556 + 1298TIP3 H158517 5.821 9.538 11.720 -0.3256 -1.1304 1.7142 + 1298TIP3 H258518 5.938 9.634 11.722 -2.0546 1.2273 -1.2746 + 1299TIP3 OH258519 8.914 9.755 10.430 -0.1934 0.2418 0.2393 + 1299TIP3 H158520 8.958 9.780 10.511 0.6896 -1.5566 0.3710 + 1299TIP3 H258521 8.869 9.834 10.401 0.4410 1.2355 1.8561 + 1300TIP3 OH258522 4.989 3.447 9.659 0.4464 0.2482 0.3456 + 1300TIP3 H158523 4.914 3.500 9.633 1.2625 1.3095 0.0682 + 1300TIP3 H258524 4.987 3.372 9.599 0.4511 1.0360 -0.6789 + 1301TIP3 OH258525 8.309 3.060 8.390 0.4596 0.3509 0.6162 + 1301TIP3 H158526 8.306 3.149 8.355 0.5988 0.2346 0.3117 + 1301TIP3 H258527 8.261 3.066 8.473 -2.1250 0.0885 -0.7411 + 1302TIP3 OH258528 0.118 5.033 8.085 -0.3688 -0.0007 -0.2282 + 1302TIP3 H158529 0.190 5.096 8.079 -0.0605 -0.3078 0.2648 + 1302TIP3 H258530 0.123 4.998 8.174 -0.0042 -1.3629 -0.7701 + 1303TIP3 OH258531 8.717 3.721 10.015 -0.0556 -0.3714 -0.4825 + 1303TIP3 H158532 8.726 3.629 9.992 -0.8490 -1.0963 1.7933 + 1303TIP3 H258533 8.806 3.753 10.022 0.2173 -0.6392 -2.3632 + 1304TIP3 OH258534 1.663 1.484 11.702 0.4188 -0.0023 0.2465 + 1304TIP3 H158535 1.656 1.546 11.630 0.6477 2.8622 2.5277 + 1304TIP3 H258536 1.753 1.492 11.733 0.1681 -0.7046 1.2155 + 1305TIP3 OH258537 6.071 4.565 13.828 -0.2258 0.0679 0.0376 + 1305TIP3 H158538 6.037 4.497 13.885 1.3285 -0.0097 0.9344 + 1305TIP3 H258539 6.038 4.543 13.741 0.5377 -2.0500 0.2386 + 1306TIP3 OH258540 1.418 3.013 8.295 0.5749 -0.1012 0.7958 + 1306TIP3 H158541 1.374 2.938 8.255 -0.9012 0.1260 1.8939 + 1306TIP3 H258542 1.500 2.979 8.329 0.5099 -0.9234 0.1576 + 1307TIP3 OH258543 7.513 7.606 14.349 0.3006 0.5647 -0.3319 + 1307TIP3 H158544 7.420 7.588 14.335 -0.2730 2.6533 0.5412 + 1307TIP3 H258545 7.547 7.625 14.262 0.2551 -1.4133 -0.8451 + 1308TIP3 OH258546 7.757 5.350 11.876 -0.0555 0.1243 0.4010 + 1308TIP3 H158547 7.730 5.399 11.799 0.8674 -0.8135 -0.5685 + 1308TIP3 H258548 7.676 5.312 11.910 -0.8022 2.3618 1.2605 + 1309TIP3 OH258549 3.717 2.386 7.932 -0.4924 0.0391 0.1135 + 1309TIP3 H158550 3.756 2.305 7.963 0.7359 1.2257 1.8661 + 1309TIP3 H258551 3.728 2.383 7.837 -1.6062 -2.3557 -0.0012 + 1310TIP3 OH258552 1.975 5.267 10.912 0.0445 -0.2219 0.2786 + 1310TIP3 H158553 1.981 5.344 10.969 -2.7204 1.7446 -1.8255 + 1310TIP3 H258554 1.920 5.206 10.961 1.3863 -0.4686 1.5282 + 1311TIP3 OH258555 2.600 10.760 10.040 -0.9206 -0.1322 0.0523 + 1311TIP3 H158556 2.507 10.744 10.057 -1.0699 1.1708 0.6317 + 1311TIP3 H258557 2.644 10.738 10.122 -1.0966 1.9646 0.7603 + 1312TIP3 OH258558 1.841 4.748 7.809 -0.1729 -0.3173 0.4813 + 1312TIP3 H158559 1.765 4.805 7.811 0.2797 0.3971 -1.3406 + 1312TIP3 H258560 1.915 4.807 7.797 0.4896 -1.1509 0.3549 + 1313TIP3 OH258561 5.991 4.722 9.184 -0.1713 -0.5485 -0.7459 + 1313TIP3 H158562 5.992 4.767 9.100 -1.6206 -0.0381 -0.5260 + 1313TIP3 H258563 5.994 4.629 9.163 -0.9477 -0.4307 -1.3795 + 1314TIP3 OH258564 2.675 10.462 11.284 -0.2789 0.2234 -0.2022 + 1314TIP3 H158565 2.592 10.426 11.252 -0.8331 1.3087 -0.0475 + 1314TIP3 H258566 2.652 10.549 11.315 0.7851 0.2375 0.5761 + 1315TIP3 OH258567 3.147 2.638 8.572 -0.1659 0.7428 0.2632 + 1315TIP3 H158568 3.198 2.561 8.595 -0.6728 0.0678 -0.7599 + 1315TIP3 H258569 3.212 2.705 8.550 0.2728 0.2739 0.1222 + 1316TIP3 OH258570 4.566 10.962 8.155 -0.3355 0.2194 0.0124 + 1316TIP3 H158571 4.574 10.921 8.241 1.3290 -1.8945 -1.0390 + 1316TIP3 H258572 4.565 10.888 8.094 2.2064 1.7053 -2.0116 + 1317TIP3 OH258573 11.174 5.106 14.033 -0.5674 0.5643 -0.3813 + 1317TIP3 H158574 11.243 5.040 14.037 -0.5045 0.7003 1.9140 + 1317TIP3 H258575 11.147 5.107 13.941 -1.7644 -3.8531 -0.2829 + 1318TIP3 OH258576 2.079 1.307 12.915 -0.2641 0.4702 -0.4083 + 1318TIP3 H158577 2.122 1.274 12.836 0.0458 0.7496 -0.3597 + 1318TIP3 H258578 2.037 1.230 12.954 -0.3987 0.3281 -0.8337 + 1319TIP3 OH258579 5.766 5.659 14.128 -0.3411 -0.0190 0.3806 + 1319TIP3 H158580 5.771 5.685 14.036 -0.9280 0.5087 0.4947 + 1319TIP3 H258581 5.730 5.571 14.126 0.8739 -0.5349 0.0386 + 1320TIP3 OH258582 3.656 5.261 8.718 -0.3217 0.0199 -0.3590 + 1320TIP3 H158583 3.596 5.335 8.705 -0.1959 0.2236 0.2175 + 1320TIP3 H258584 3.736 5.287 8.674 0.2163 0.8545 1.0469 + 1321TIP3 OH258585 4.677 10.712 11.228 0.6180 -0.7517 -0.1065 + 1321TIP3 H158586 4.640 10.695 11.142 -0.5537 0.7347 0.0791 + 1321TIP3 H258587 4.673 10.807 11.239 1.0697 -0.8728 1.4387 + 1322TIP3 OH258588 0.795 11.009 10.880 0.3843 0.4830 0.5730 + 1322TIP3 H158589 0.817 10.938 10.940 -1.2719 -0.8256 -0.2810 + 1322TIP3 H258590 0.828 10.979 10.795 0.1688 0.9954 0.3039 + 1323TIP3 OH258591 5.616 8.339 9.022 -0.3226 -0.5559 0.1115 + 1323TIP3 H158592 5.700 8.318 9.062 0.1064 0.9752 0.0988 + 1323TIP3 H258593 5.627 8.315 8.930 0.0847 -0.4515 0.1283 + 1324TIP3 OH258594 6.441 5.250 7.907 -0.6433 0.5956 0.8400 + 1324TIP3 H158595 6.437 5.170 7.854 1.1219 0.9027 0.1627 + 1324TIP3 H258596 6.460 5.218 7.996 0.9555 0.2497 0.4152 + 1325TIP3 OH258597 4.192 8.627 11.489 0.0549 0.3065 -0.3598 + 1325TIP3 H158598 4.198 8.673 11.406 -0.7110 -1.0839 -1.2324 + 1325TIP3 H258599 4.122 8.562 11.475 -0.7191 0.6345 1.6592 + 1326TIP3 OH258600 7.202 7.046 9.686 -0.6006 0.4244 0.1227 + 1326TIP3 H158601 7.189 6.989 9.610 0.4227 -0.3147 0.4787 + 1326TIP3 H258602 7.149 7.123 9.667 0.2254 0.6052 -1.7173 + 1327TIP3 OH258603 7.940 3.666 8.679 -0.2570 -0.2223 0.6331 + 1327TIP3 H158604 7.990 3.739 8.643 2.0364 -2.6716 -1.5517 + 1327TIP3 H258605 7.996 3.629 8.747 -1.0097 -0.4474 1.1455 + 1328TIP3 OH258606 7.143 5.529 14.303 0.0018 0.7014 0.6621 + 1328TIP3 H158607 7.066 5.519 14.359 -0.4854 0.4098 -0.0424 + 1328TIP3 H258608 7.198 5.591 14.350 0.3823 -0.7587 2.2754 + 1329TIP3 OH258609 6.119 5.712 7.432 -0.3932 0.6266 -0.4569 + 1329TIP3 H158610 6.129 5.662 7.513 1.6199 0.9094 -0.4800 + 1329TIP3 H258611 6.071 5.791 7.458 0.0951 0.6423 0.4165 + 1330TIP3 OH258612 11.380 1.638 7.808 -0.6364 0.3402 0.0193 + 1330TIP3 H158613 11.305 1.684 7.770 -1.0738 -0.1166 0.3250 + 1330TIP3 H258614 11.446 1.637 7.738 -1.6166 -0.9556 -0.9285 + 1331TIP3 OH258615 8.473 3.901 11.130 -0.1663 -0.5511 0.5235 + 1331TIP3 H158616 8.427 3.978 11.097 -0.8295 -0.4210 1.6865 + 1331TIP3 H258617 8.561 3.908 11.093 -0.6648 -0.0552 -0.6063 + 1332TIP3 OH258618 6.497 0.500 7.073 0.4611 0.5828 -0.2580 + 1332TIP3 H158619 6.544 0.485 7.155 -0.8935 -1.3546 0.2315 + 1332TIP3 H258620 6.414 0.540 7.100 0.5808 1.2125 -0.8181 + 1333TIP3 OH258621 11.187 7.283 8.797 0.2033 -0.1704 0.1936 + 1333TIP3 H158622 11.195 7.344 8.724 -1.5965 -2.3328 -1.9561 + 1333TIP3 H258623 11.254 7.217 8.780 -0.9269 -1.2533 -0.1306 + 1334TIP3 OH258624 8.216 11.503 8.931 0.1327 -0.5811 -0.2901 + 1334TIP3 H158625 8.155 11.543 8.869 0.1181 1.6725 1.0810 + 1334TIP3 H258626 8.175 11.420 8.955 -2.1999 0.6342 0.2147 + 1335TIP3 OH258627 8.179 2.844 10.939 0.1687 0.6934 0.1299 + 1335TIP3 H158628 8.204 2.766 10.988 2.7643 0.6448 -1.0995 + 1335TIP3 H258629 8.129 2.897 11.001 -1.2222 -1.6506 1.1521 + 1336TIP3 OH258630 1.661 2.437 10.426 -0.5030 0.3334 0.3413 + 1336TIP3 H158631 1.690 2.366 10.483 -1.6497 1.0035 1.8267 + 1336TIP3 H258632 1.654 2.396 10.339 -2.0761 -1.6661 1.3197 + 1337TIP3 OH258633 4.926 7.773 9.498 0.2166 -0.8671 0.1205 + 1337TIP3 H158634 4.866 7.754 9.570 0.6591 -0.0801 0.7138 + 1337TIP3 H258635 4.997 7.824 9.539 0.4038 -0.2966 -0.8972 + 1338TIP3 OH258636 6.794 0.424 10.014 0.1943 0.0476 -0.1928 + 1338TIP3 H158637 6.762 0.337 9.992 -0.3403 -0.2166 1.4650 + 1338TIP3 H258638 6.725 0.483 9.985 -0.7775 -0.3381 1.1971 + 1339TIP3 OH258639 5.108 11.348 12.832 -0.6688 -0.3162 0.5113 + 1339TIP3 H158640 5.056 11.274 12.802 -1.2344 0.3413 -0.1547 + 1339TIP3 H258641 5.188 11.308 12.867 -0.6999 -1.2093 -0.3834 + 1340TIP3 OH258642 10.169 2.953 14.862 -0.2482 0.3624 0.0007 + 1340TIP3 H158643 10.100 2.976 14.925 0.2013 -0.0921 0.6678 + 1340TIP3 H258644 10.121 2.930 14.782 -0.8406 0.6439 0.2673 + 1341TIP3 OH258645 2.152 2.550 7.601 -0.0068 0.3205 0.2261 + 1341TIP3 H158646 2.110 2.517 7.521 0.9026 0.9794 -0.5531 + 1341TIP3 H258647 2.230 2.497 7.611 -0.0509 0.3242 0.6153 + 1342TIP3 OH258648 5.074 7.973 11.341 0.4105 0.0925 0.3266 + 1342TIP3 H158649 5.053 7.963 11.433 -1.2352 -1.0284 -0.1368 + 1342TIP3 H258650 5.080 8.068 11.327 -1.5411 0.3637 1.1260 + 1343TIP3 OH258651 1.364 5.148 14.382 0.7713 0.3624 0.1346 + 1343TIP3 H158652 1.353 5.198 14.301 0.8515 -2.2507 -1.6179 + 1343TIP3 H258653 1.432 5.196 14.431 1.4874 1.4642 -1.8200 + 1344TIP3 OH258654 8.682 11.343 12.048 0.3293 0.0168 -0.0664 + 1344TIP3 H158655 8.679 11.318 11.955 -0.2580 -0.7971 0.1601 + 1344TIP3 H258656 8.591 11.365 12.069 0.1822 -1.2391 0.6842 + 1345TIP3 OH258657 7.698 5.586 10.411 -0.0940 0.2196 0.0575 + 1345TIP3 H158658 7.678 5.539 10.492 0.1230 0.7026 0.3944 + 1345TIP3 H258659 7.789 5.564 10.392 -0.4853 -0.8339 -0.7019 + 1346TIP3 OH258660 0.146 1.049 8.166 -0.3286 -0.7936 0.1921 + 1346TIP3 H158661 0.163 1.021 8.076 0.6298 1.0578 -0.2427 + 1346TIP3 H258662 0.120 0.969 8.211 0.6424 -2.0530 -1.3707 + 1347TIP3 OH258663 3.802 9.365 13.333 -0.0161 -0.3415 -0.3150 + 1347TIP3 H158664 3.761 9.343 13.417 1.7611 0.4810 0.8547 + 1347TIP3 H258665 3.867 9.297 13.319 0.6561 0.2745 -0.2823 + 1348TIP3 OH258666 8.723 3.817 14.091 -0.3166 -0.1512 0.0041 + 1348TIP3 H158667 8.649 3.803 14.150 0.5425 0.7008 1.3498 + 1348TIP3 H258668 8.721 3.911 14.072 0.1117 -0.2126 -0.3626 + 1349TIP3 OH258669 9.198 4.523 11.070 -0.0102 -0.3935 -0.5169 + 1349TIP3 H158670 9.225 4.433 11.050 -0.5430 -0.5074 -0.7537 + 1349TIP3 H258671 9.263 4.577 11.025 -0.1745 -0.6601 -1.0945 + 1350TIP3 OH258672 8.991 10.526 13.040 0.0786 -0.2638 0.5810 + 1350TIP3 H158673 8.992 10.594 12.973 1.8941 1.8903 2.6091 + 1350TIP3 H258674 9.055 10.461 13.010 1.5184 1.1076 0.5493 + 1351TIP3 OH258675 3.958 7.558 8.926 -0.5639 -0.4027 0.4559 + 1351TIP3 H158676 3.866 7.532 8.917 -0.3190 -0.9396 -0.8047 + 1351TIP3 H258677 3.961 7.646 8.888 -0.3275 -0.9317 -0.8008 + 1352TIP3 OH258678 6.610 10.737 14.399 1.2436 0.8432 -0.2356 + 1352TIP3 H158679 6.566 10.750 14.483 2.3628 0.2608 0.4586 + 1352TIP3 H258680 6.574 10.806 14.343 -0.9782 0.0586 0.0910 + 1353TIP3 OH258681 0.086 6.490 8.242 0.7202 0.3711 0.3247 + 1353TIP3 H158682 0.163 6.543 8.261 0.6049 0.5381 0.3334 + 1353TIP3 H258683 0.072 6.438 8.321 1.4683 -0.4745 -0.0741 + 1354TIP3 OH258684 5.188 4.120 13.194 -0.0516 0.0123 0.2729 + 1354TIP3 H158685 5.211 4.211 13.209 -1.3745 0.5349 -0.6359 + 1354TIP3 H258686 5.191 4.079 13.280 -2.0521 1.5700 1.1679 + 1355TIP3 OH258687 2.674 4.279 10.309 -0.0151 -0.3744 -0.3021 + 1355TIP3 H158688 2.710 4.363 10.278 0.0668 0.1478 1.1041 + 1355TIP3 H258689 2.744 4.242 10.363 -0.9375 -0.1344 1.1210 + 1356TIP3 OH258690 8.447 7.743 12.897 0.8463 0.8408 -0.7427 + 1356TIP3 H158691 8.428 7.738 12.803 2.2796 3.7804 -1.2886 + 1356TIP3 H258692 8.504 7.668 12.914 1.4750 0.8821 -2.4826 + 1357TIP3 OH258693 6.420 6.379 11.544 -0.6073 0.1022 -0.4398 + 1357TIP3 H158694 6.437 6.473 11.547 0.6157 -0.0943 -0.5930 + 1357TIP3 H258695 6.354 6.364 11.611 0.4053 0.8384 0.7705 + 1358TIP3 OH258696 11.245 3.425 12.857 0.4890 -0.8949 0.2614 + 1358TIP3 H158697 11.275 3.484 12.788 -2.0650 -1.7421 -1.7462 + 1358TIP3 H258698 11.165 3.465 12.890 -1.0005 -2.8620 -0.7668 + 1359TIP3 OH258699 6.079 11.247 8.446 0.3356 0.5264 0.1222 + 1359TIP3 H158700 6.160 11.271 8.400 -0.3032 0.7673 -0.9260 + 1359TIP3 H258701 6.017 11.317 8.424 0.1641 0.9730 1.8840 + 1360TIP3 OH258702 8.568 4.537 9.030 0.7847 -0.2970 -0.5116 + 1360TIP3 H158703 8.599 4.569 9.115 0.7247 -0.4301 -0.4390 + 1360TIP3 H258704 8.521 4.611 8.992 1.6267 0.0753 -0.8462 + 1361TIP3 OH258705 3.584 10.963 11.731 -0.4967 -0.0332 1.1988 + 1361TIP3 H158706 3.493 10.958 11.702 0.3415 -2.0981 -1.4453 + 1361TIP3 H258707 3.601 11.057 11.741 -1.9890 0.6325 -1.5481 + 1362TIP3 OH258708 9.207 5.528 9.842 0.3907 0.0295 -0.0176 + 1362TIP3 H158709 9.158 5.446 9.841 -1.6986 1.1681 1.5158 + 1362TIP3 H258710 9.260 5.525 9.921 -0.4751 0.5297 0.6072 + 1363TIP3 OH258711 7.894 3.524 13.427 0.0237 -0.0062 0.2832 + 1363TIP3 H158712 7.948 3.538 13.349 -0.7303 1.0745 -0.0830 + 1363TIP3 H258713 7.906 3.432 13.449 0.8176 -0.1501 -0.6839 + 1364TIP3 OH258714 8.402 1.295 14.870 0.4387 -0.5005 -0.0316 + 1364TIP3 H158715 8.336 1.241 14.914 -0.1631 -1.2135 -1.7545 + 1364TIP3 H258716 8.379 1.385 14.896 -0.3359 -0.8436 0.5178 + 1365TIP3 OH258717 9.623 7.629 11.393 -0.3345 -0.5829 -0.1926 + 1365TIP3 H158718 9.527 7.630 11.400 -0.2392 0.2618 1.5983 + 1365TIP3 H258719 9.641 7.569 11.321 -2.2355 -0.2471 -1.0192 + 1366TIP3 OH258720 7.338 5.845 10.417 -0.6097 0.0695 0.1371 + 1366TIP3 H158721 7.342 5.789 10.494 -1.1319 -0.2139 -0.0403 + 1366TIP3 H258722 7.428 5.845 10.382 0.4453 2.6372 2.4490 + 1367TIP3 OH258723 5.425 11.352 10.817 -0.4159 -0.1005 0.1254 + 1367TIP3 H158724 5.473 11.417 10.868 -0.2761 1.4048 -1.8048 + 1367TIP3 H258725 5.341 11.344 10.861 0.2957 -0.1245 1.5283 + 1368TIP3 OH258726 3.788 6.720 13.593 0.4466 -0.2708 -0.1207 + 1368TIP3 H158727 3.836 6.752 13.516 0.5910 -0.3584 -0.0676 + 1368TIP3 H258728 3.756 6.799 13.636 -1.1849 -0.2561 -1.2591 + 1369TIP3 OH258729 3.640 2.939 13.550 -0.4260 -0.4205 0.0774 + 1369TIP3 H158730 3.574 2.872 13.564 -3.4472 1.9076 -1.5553 + 1369TIP3 H258731 3.657 2.936 13.455 -0.6219 1.0436 -0.0287 + 1370TIP3 OH258732 0.270 2.599 12.286 -0.3046 -0.4265 -0.4089 + 1370TIP3 H158733 0.300 2.655 12.215 1.3989 -1.1016 -0.2822 + 1370TIP3 H258734 0.185 2.566 12.257 -1.0190 1.6232 -0.7895 + 1371TIP3 OH258735 6.480 5.241 13.694 -0.2315 0.2778 0.2431 + 1371TIP3 H158736 6.415 5.187 13.738 0.1525 -1.3759 -1.1480 + 1371TIP3 H258737 6.496 5.313 13.756 -2.2074 -0.0978 1.2799 + 1372TIP3 OH258738 5.547 2.633 8.186 -0.5804 -0.0471 -0.0520 + 1372TIP3 H158739 5.526 2.623 8.093 1.1627 -0.0074 -0.4919 + 1372TIP3 H258740 5.640 2.656 8.187 -0.5045 -0.2944 1.7248 + 1373TIP3 OH258741 2.317 0.132 11.446 0.2602 -0.0339 -0.0349 + 1373TIP3 H158742 2.262 0.191 11.395 0.9211 0.8764 0.2695 + 1373TIP3 H258743 2.399 0.127 11.397 1.1246 1.3201 1.1614 + 1374TIP3 OH258744 2.516 2.480 9.923 0.0985 0.1093 0.1131 + 1374TIP3 H158745 2.507 2.526 9.839 -0.3718 1.3211 0.8016 + 1374TIP3 H258746 2.427 2.478 9.958 0.3647 -0.0084 0.7856 + 1375TIP3 OH258747 10.577 9.465 9.069 -0.4461 0.4433 0.3283 + 1375TIP3 H158748 10.637 9.453 9.143 -0.4586 -1.5241 0.0639 + 1375TIP3 H258749 10.576 9.381 9.025 -1.2172 1.2914 -1.3577 + 1376TIP3 OH258750 9.370 7.960 9.853 0.4319 0.3768 -0.0637 + 1376TIP3 H158751 9.339 8.017 9.783 -1.2335 -0.7752 -0.3334 + 1376TIP3 H258752 9.307 7.972 9.924 0.1859 -0.8712 -0.0325 + 1377TIP3 OH258753 8.321 8.685 9.574 -0.4073 -0.3688 -0.3937 + 1377TIP3 H158754 8.401 8.665 9.525 -1.3829 -4.5881 -0.6595 + 1377TIP3 H258755 8.351 8.695 9.664 0.5154 -2.2342 -0.4186 + 1378TIP3 OH258756 2.433 8.146 14.349 -0.2045 0.3678 -0.2212 + 1378TIP3 H158757 2.423 8.062 14.304 -0.3088 -0.2282 0.9021 + 1378TIP3 H258758 2.355 8.154 14.404 -0.0260 1.0401 -0.0507 + 1379TIP3 OH258759 1.079 10.798 11.877 0.0425 0.5365 -0.5197 + 1379TIP3 H158760 1.172 10.818 11.866 0.8767 -1.6891 1.4969 + 1379TIP3 H258761 1.077 10.729 11.944 -2.9490 -0.6652 -1.6448 + 1380TIP3 OH258762 6.525 4.911 8.861 -0.1571 0.2676 1.0169 + 1380TIP3 H158763 6.469 4.911 8.783 1.1713 -0.2410 0.0223 + 1380TIP3 H258764 6.594 4.975 8.840 0.4766 -0.2194 1.5837 + 1381TIP3 OH258765 2.062 0.794 8.205 -0.2107 -0.2761 0.4378 + 1381TIP3 H158766 2.156 0.809 8.215 -0.1227 -2.1672 5.4070 + 1381TIP3 H258767 2.055 0.722 8.142 1.7484 -0.7444 0.7073 + 1382TIP3 OH258768 11.368 9.537 10.058 0.2357 0.0595 -0.5711 + 1382TIP3 H158769 11.361 9.444 10.037 0.0469 0.1470 -0.9155 + 1382TIP3 H258770 11.317 9.581 9.989 -0.2576 0.3748 -0.0170 + 1383TIP3 OH258771 7.861 10.697 8.029 -0.1428 -0.4118 0.0596 + 1383TIP3 H158772 7.951 10.729 8.028 -0.5179 0.6837 -0.1191 + 1383TIP3 H258773 7.834 10.707 8.120 -0.1867 -0.4436 0.0492 + 1384TIP3 OH258774 0.508 5.383 13.348 0.1186 0.7232 -0.9800 + 1384TIP3 H158775 0.572 5.412 13.413 0.0707 -0.0395 -0.5766 + 1384TIP3 H258776 0.441 5.451 13.348 0.0433 0.6625 -0.1201 + 1385TIP3 OH258777 0.709 5.531 11.311 -0.6088 0.0339 0.1321 + 1385TIP3 H158778 0.797 5.504 11.338 -1.1074 -0.4803 1.2815 + 1385TIP3 H258779 0.650 5.483 11.369 -1.6706 0.1168 -0.8467 + 1386TIP3 OH258780 3.612 5.975 11.165 -0.0175 -0.1690 -0.0717 + 1386TIP3 H158781 3.685 5.914 11.177 -0.7560 -0.9187 0.7539 + 1386TIP3 H258782 3.576 5.953 11.079 -0.7787 -1.4894 0.5498 + 1387TIP3 OH258783 3.986 6.019 7.503 0.3659 -0.0912 -0.3275 + 1387TIP3 H158784 3.987 6.099 7.555 -0.9542 0.1518 -0.6536 + 1387TIP3 H258785 3.931 5.958 7.553 -0.4971 -0.0219 -1.1654 + 1388TIP3 OH258786 5.962 1.773 12.763 -0.2432 -0.1333 0.5726 + 1388TIP3 H158787 6.036 1.763 12.823 1.5326 0.0781 -1.4584 + 1388TIP3 H258788 5.903 1.833 12.809 1.8931 1.5046 1.3874 + 1389TIP3 OH258789 6.258 6.440 10.891 0.7747 0.1442 0.1322 + 1389TIP3 H158790 6.254 6.463 10.984 1.1250 0.4254 0.0812 + 1389TIP3 H258791 6.173 6.467 10.856 1.4232 2.0529 -0.0753 + 1390TIP3 OH258792 6.996 8.301 12.748 -0.1974 0.5504 0.4693 + 1390TIP3 H158793 6.967 8.220 12.707 -1.1133 1.0351 0.1387 + 1390TIP3 H258794 7.001 8.364 12.676 0.1983 0.8801 0.7776 + 1391TIP3 OH258795 7.639 3.765 10.243 0.6077 0.0475 -0.2847 + 1391TIP3 H158796 7.552 3.732 10.222 1.2491 -1.7945 -0.2909 + 1391TIP3 H258797 7.696 3.722 10.179 1.6901 0.0441 0.6524 + 1392TIP3 OH258798 9.110 8.639 11.308 0.0201 0.4753 -0.5447 + 1392TIP3 H158799 9.191 8.663 11.263 -1.1789 2.4186 -1.8797 + 1392TIP3 H258800 9.043 8.640 11.239 -1.4271 0.6639 0.7875 + 1393TIP3 OH258801 2.942 0.564 13.428 -0.5143 0.0828 -0.1420 + 1393TIP3 H158802 2.950 0.659 13.421 -2.3212 0.1942 -1.3135 + 1393TIP3 H258803 2.985 0.531 13.349 0.0116 -0.0779 0.2063 + 1394TIP3 OH258804 7.689 11.165 7.118 0.4304 -0.1732 0.1058 + 1394TIP3 H158805 7.738 11.085 7.095 -1.8166 -1.9676 1.1264 + 1394TIP3 H258806 7.701 11.173 7.212 -0.2370 0.0817 0.1685 + 1395TIP3 OH258807 7.685 0.474 8.282 -0.5174 0.0081 0.8323 + 1395TIP3 H158808 7.645 0.544 8.333 -1.2270 0.7985 -0.7363 + 1395TIP3 H258809 7.629 0.465 8.205 -0.1233 -1.9122 0.7094 + 1396TIP3 OH258810 9.692 1.789 8.418 -0.0881 -0.0501 0.3489 + 1396TIP3 H158811 9.726 1.870 8.381 1.2165 -0.1978 1.1564 + 1396TIP3 H258812 9.738 1.719 8.371 -0.8688 -0.3244 -0.0300 + 1397TIP3 OH258813 1.070 8.410 9.561 -0.1813 -0.0217 -0.1003 + 1397TIP3 H158814 1.164 8.426 9.575 0.2407 -0.3715 -2.2297 + 1397TIP3 H258815 1.060 8.316 9.574 -0.3022 0.0547 0.3806 + 1398TIP3 OH258816 1.478 5.025 10.055 0.2420 -0.5061 -0.1303 + 1398TIP3 H158817 1.545 5.079 10.097 0.2521 -1.0715 0.5940 + 1398TIP3 H258818 1.430 5.086 9.999 -1.7474 1.0156 2.9528 + 1399TIP3 OH258819 9.100 4.799 12.672 -0.7891 0.2654 -0.3925 + 1399TIP3 H158820 9.007 4.784 12.656 -0.8587 2.4558 -2.6753 + 1399TIP3 H258821 9.125 4.865 12.607 2.3610 -0.2000 0.2005 + 1400TIP3 OH258822 9.976 0.206 10.708 0.1385 -0.5764 -0.1889 + 1400TIP3 H158823 9.928 0.192 10.626 1.2192 0.8328 -1.0938 + 1400TIP3 H258824 9.911 0.244 10.767 -0.1063 0.5447 -1.1355 + 1401TIP3 OH258825 3.815 11.565 14.860 0.3600 0.1805 -0.0918 + 1401TIP3 H158826 3.792 11.511 14.936 0.0788 2.7732 1.8059 + 1401TIP3 H258827 3.909 11.578 14.868 0.4221 0.0176 -0.5265 + 1402TIP3 OH258828 6.461 9.118 8.543 0.4468 -0.1927 0.4885 + 1402TIP3 H158829 6.437 9.025 8.546 3.1314 -0.9748 0.3610 + 1402TIP3 H258830 6.485 9.134 8.451 -3.1965 1.6469 -0.3362 + 1403TIP3 OH258831 2.496 5.609 9.415 0.5776 -0.1364 -0.1324 + 1403TIP3 H158832 2.423 5.615 9.476 0.0462 1.5815 -0.8608 + 1403TIP3 H258833 2.574 5.616 9.469 0.2697 -2.4471 0.7100 + 1404TIP3 OH258834 1.594 1.319 12.379 -0.5598 -0.2803 -0.2076 + 1404TIP3 H158835 1.578 1.227 12.357 0.3776 -0.9775 1.7637 + 1404TIP3 H258836 1.565 1.327 12.470 -0.5025 1.3533 -0.3062 + 1405TIP3 OH258837 1.085 2.561 8.274 0.2709 -0.0465 -0.3198 + 1405TIP3 H158838 1.082 2.549 8.369 0.0468 -0.8753 -0.4227 + 1405TIP3 H258839 1.048 2.480 8.239 -0.8434 0.7676 -1.0939 + 1406TIP3 OH258840 6.982 5.767 7.779 -0.0661 -0.4195 0.4606 + 1406TIP3 H158841 6.945 5.804 7.859 0.5298 -2.8786 1.9874 + 1406TIP3 H258842 6.917 5.702 7.750 0.0593 -0.0768 -0.6636 + 1407TIP3 OH258843 3.520 7.474 12.752 0.5494 0.1322 -0.4733 + 1407TIP3 H158844 3.429 7.490 12.778 -0.0499 -0.6278 -1.9706 + 1407TIP3 H258845 3.529 7.521 12.669 1.6562 0.5246 -0.1423 + 1408TIP3 OH258846 5.075 11.379 11.949 -0.6628 -0.2551 0.4108 + 1408TIP3 H158847 5.074 11.286 11.971 2.1819 -0.6547 -0.7651 + 1408TIP3 H258848 5.106 11.422 12.029 3.0269 -0.9814 -0.4422 + 1409TIP3 OH258849 10.374 11.342 10.308 -0.2284 -0.4132 0.5208 + 1409TIP3 H158850 10.284 11.333 10.341 -0.5017 0.6683 0.0938 + 1409TIP3 H258851 10.384 11.435 10.292 -0.4800 -0.9043 -3.4270 + 1410TIP3 OH258852 10.520 10.502 13.553 0.1802 0.0268 -0.2155 + 1410TIP3 H158853 10.527 10.594 13.528 -0.4285 0.0906 -0.1796 + 1410TIP3 H258854 10.592 10.459 13.507 -0.5555 0.2421 -1.6498 + 1411TIP3 OH258855 4.552 10.997 9.559 -0.3695 -0.0899 0.3101 + 1411TIP3 H158856 4.623 10.963 9.614 0.1708 0.1009 -0.2708 + 1411TIP3 H258857 4.489 11.032 9.622 0.5074 0.6532 0.7971 + 1412TIP3 OH258858 8.772 5.686 8.908 0.1427 -0.1706 0.2868 + 1412TIP3 H158859 8.796 5.707 8.817 0.7218 -1.9353 0.0007 + 1412TIP3 H258860 8.679 5.666 8.904 0.2597 -0.6659 -0.0043 + 1413TIP3 OH258861 5.948 10.968 8.965 0.4804 0.1704 0.2237 + 1413TIP3 H158862 5.938 11.061 8.945 -1.0154 -0.3791 -2.0362 + 1413TIP3 H258863 5.900 10.956 9.047 0.8096 1.3961 0.6214 + 1414TIP3 OH258864 8.433 11.097 11.887 0.6329 -0.0047 0.6993 + 1414TIP3 H158865 8.427 11.166 11.953 0.3122 -0.1190 0.7931 + 1414TIP3 H258866 8.509 11.121 11.834 -1.0624 1.9993 -1.0454 + 1415TIP3 OH258867 0.254 7.639 9.615 -0.1872 0.0571 -0.6870 + 1415TIP3 H158868 0.305 7.564 9.649 1.0763 1.5680 0.9535 + 1415TIP3 H258869 0.171 7.600 9.588 0.9322 -2.1631 -1.2279 + 1416TIP3 OH258870 9.407 2.070 9.224 -0.4491 0.1771 0.3285 + 1416TIP3 H158871 9.366 2.013 9.290 -0.2095 -0.0358 0.2980 + 1416TIP3 H258872 9.353 2.149 9.223 -0.8928 -0.1231 0.2411 + 1417TIP3 OH258873 10.193 10.190 10.318 0.2349 -0.5922 0.0662 + 1417TIP3 H158874 10.161 10.275 10.349 0.6847 -0.1089 -0.7555 + 1417TIP3 H258875 10.278 10.179 10.361 0.5777 -0.2061 -0.4914 + 1418TIP3 OH258876 9.074 11.107 8.563 0.1072 0.1087 -0.7778 + 1418TIP3 H158877 8.989 11.092 8.522 -0.3327 1.3269 -0.3818 + 1418TIP3 H258878 9.078 11.044 8.635 -1.6249 1.6736 0.8127 + 1419TIP3 OH258879 7.713 9.266 8.249 -0.4391 0.0782 0.0313 + 1419TIP3 H158880 7.761 9.348 8.258 -1.6550 0.6283 2.3265 + 1419TIP3 H258881 7.745 9.228 8.168 0.7044 2.4583 -0.7208 + 1420TIP3 OH258882 7.703 4.836 14.746 0.0260 -0.1557 -0.0030 + 1420TIP3 H158883 7.691 4.925 14.714 -2.8768 0.2983 1.9634 + 1420TIP3 H258884 7.734 4.847 14.836 0.8113 -1.1758 -0.1304 + 1421TIP3 OH258885 1.525 9.484 9.094 -0.3007 -0.6251 -0.2318 + 1421TIP3 H158886 1.613 9.515 9.115 -0.7898 1.1727 -0.5932 + 1421TIP3 H258887 1.538 9.411 9.033 0.9418 -0.3156 -0.3562 + 1422TIP3 OH258888 6.590 7.537 8.523 -0.1255 -0.0918 -1.0215 + 1422TIP3 H158889 6.639 7.512 8.601 1.4956 1.6358 -1.4003 + 1422TIP3 H258890 6.520 7.593 8.556 1.4351 1.8694 -0.8229 + 1423TIP3 OH258891 8.145 8.780 13.780 -0.2433 0.1627 0.6363 + 1423TIP3 H158892 8.213 8.736 13.729 1.5101 1.7732 1.4346 + 1423TIP3 H258893 8.089 8.710 13.811 -0.2634 -1.0355 -1.8612 + 1424TIP3 OH258894 9.873 6.403 8.527 -0.6068 -0.1761 -0.0566 + 1424TIP3 H158895 9.883 6.477 8.467 -0.6257 1.3404 1.7212 + 1424TIP3 H258896 9.960 6.393 8.567 -0.9296 -0.2406 0.6475 + 1425TIP3 OH258897 6.223 6.484 13.387 0.2687 -0.0145 0.2583 + 1425TIP3 H158898 6.196 6.483 13.479 -0.8412 0.6925 -0.0468 + 1425TIP3 H258899 6.152 6.438 13.341 1.1321 -0.9486 -0.1715 + 1426TIP3 OH258900 8.121 2.391 10.502 0.5154 -0.3635 -0.3948 + 1426TIP3 H158901 8.179 2.416 10.574 2.1120 -1.5228 -1.2267 + 1426TIP3 H258902 8.083 2.308 10.529 1.2059 -0.8592 -0.9012 + 1427TIP3 OH258903 7.602 2.791 12.967 -0.3334 -0.4063 -0.1957 + 1427TIP3 H158904 7.688 2.754 12.947 -0.7913 -0.5583 -2.1152 + 1427TIP3 H258905 7.591 2.777 13.061 1.3706 -1.1381 -0.0641 + 1428TIP3 OH258906 8.328 9.831 9.394 0.3052 0.7970 0.4510 + 1428TIP3 H158907 8.324 9.914 9.441 0.3000 0.6552 0.7031 + 1428TIP3 H258908 8.254 9.780 9.428 -0.0795 0.9325 -0.1690 + 1429TIP3 OH258909 7.145 3.325 12.372 -0.5570 -0.0167 -0.3193 + 1429TIP3 H158910 7.209 3.335 12.442 -1.1125 -2.7448 0.6651 + 1429TIP3 H258911 7.076 3.388 12.394 1.0458 2.0000 -0.6697 + 1430TIP3 OH258912 0.479 0.977 11.062 -0.1819 -0.2212 0.0319 + 1430TIP3 H158913 0.472 1.062 11.105 -0.1447 -0.9232 1.4609 + 1430TIP3 H258914 0.400 0.970 11.008 -1.2250 -0.1663 1.5226 + 1431TIP3 OH258915 4.393 1.469 9.901 0.0622 0.1258 0.8333 + 1431TIP3 H158916 4.486 1.472 9.875 0.1868 -1.2491 1.0615 + 1431TIP3 H258917 4.379 1.379 9.930 -1.6526 -0.0114 -0.3041 + 1432TIP3 OH258918 2.084 8.122 8.696 0.6977 0.4967 0.6727 + 1432TIP3 H158919 2.076 8.106 8.602 -0.3543 0.0107 0.8282 + 1432TIP3 H258920 2.088 8.035 8.735 -1.6035 0.5776 1.2615 + 1433TIP3 OH258921 9.093 8.411 9.053 -0.0404 -0.0369 0.4368 + 1433TIP3 H158922 9.047 8.433 9.134 -0.3666 1.2483 -0.0717 + 1433TIP3 H258923 9.150 8.485 9.036 2.7069 -1.7952 1.3140 + 1434TIP3 OH258924 3.618 0.745 14.742 0.5865 0.5258 -0.2436 + 1434TIP3 H158925 3.713 0.755 14.749 0.6796 -0.7889 0.7158 + 1434TIP3 H258926 3.584 0.834 14.755 1.7453 1.4851 -3.0971 + 1435TIP3 OH258927 4.007 10.819 10.173 -0.4722 0.1501 0.4572 + 1435TIP3 H158928 4.017 10.733 10.133 0.2023 1.0046 -1.3291 + 1435TIP3 H258929 4.095 10.858 10.170 -1.1556 1.7082 -0.7773 + 1436TIP3 OH258930 11.545 1.653 9.873 -0.4069 0.4096 -0.2954 + 1436TIP3 H158931 11.471 1.638 9.814 -0.3199 0.6311 -0.4590 + 1436TIP3 H258932 11.553 1.570 9.921 -0.7439 0.3724 -0.2938 + 1437TIP3 OH258933 4.102 8.077 9.053 -0.2885 0.5136 0.3609 + 1437TIP3 H158934 4.150 8.130 8.990 1.4330 -0.4302 0.7992 + 1437TIP3 H258935 4.163 8.065 9.126 -0.7122 -1.7323 0.4259 + 1438TIP3 OH258936 0.971 5.345 13.258 0.1022 -0.0413 -0.0037 + 1438TIP3 H158937 1.021 5.421 13.227 -0.1230 0.1883 0.1895 + 1438TIP3 H258938 0.914 5.381 13.326 -0.6368 -0.2223 -0.5309 + 1439TIP3 OH258939 4.201 4.648 10.530 -0.2228 -0.3722 0.1825 + 1439TIP3 H158940 4.165 4.603 10.454 -1.6155 -0.6771 0.9811 + 1439TIP3 H258941 4.141 4.627 10.601 0.5903 0.5658 1.1947 + 1440TIP3 OH258942 3.719 3.210 14.816 0.4578 -0.0417 0.5832 + 1440TIP3 H158943 3.692 3.257 14.896 0.3272 -0.5390 0.8341 + 1440TIP3 H258944 3.724 3.119 14.843 0.0617 -0.2614 -0.0719 + 1441TIP3 OH258945 5.923 0.171 9.254 -0.5069 -0.2177 0.2630 + 1441TIP3 H158946 5.862 0.118 9.203 -1.4652 -0.3717 1.5368 + 1441TIP3 H258947 5.895 0.261 9.239 0.7210 -0.0524 -1.3785 + 1442TIP3 OH258948 7.953 5.579 13.720 0.2207 -0.5505 -0.5056 + 1442TIP3 H158949 7.929 5.600 13.630 -1.7910 0.7011 0.2562 + 1442TIP3 H258950 7.878 5.529 13.754 0.4076 0.0279 0.8192 + 1443TIP3 OH258951 0.532 8.776 12.389 -0.7805 -0.2658 -0.1949 + 1443TIP3 H158952 0.577 8.691 12.390 1.0909 0.6182 2.4172 + 1443TIP3 H258953 0.581 8.828 12.325 0.1112 -0.2294 0.4871 + 1444TIP3 OH258954 9.461 2.940 7.747 -0.1145 -0.4891 0.5272 + 1444TIP3 H158955 9.438 2.926 7.655 0.0427 0.1697 0.3786 + 1444TIP3 H258956 9.382 2.975 7.787 0.4214 1.3000 0.1300 + 1445TIP3 OH258957 7.195 3.145 13.642 -0.7377 0.1499 0.0213 + 1445TIP3 H158958 7.184 3.240 13.630 0.8910 0.7334 2.3625 + 1445TIP3 H258959 7.278 3.125 13.599 -2.2511 -0.8301 -2.7067 + 1446TIP3 OH258960 10.547 0.906 9.172 0.6806 -0.5236 -0.2687 + 1446TIP3 H158961 10.634 0.865 9.166 0.5213 -1.1228 1.2382 + 1446TIP3 H258962 10.495 0.846 9.225 -0.2962 0.4609 -0.0731 + 1447TIP3 OH258963 7.838 1.827 7.479 -0.1038 -0.3327 -0.0443 + 1447TIP3 H158964 7.860 1.885 7.552 -0.0642 -3.3972 2.6473 + 1447TIP3 H258965 7.922 1.790 7.452 -0.2654 -0.1684 -0.7915 + 1448TIP3 OH258966 5.791 0.808 7.779 -0.0492 -0.3374 0.2848 + 1448TIP3 H158967 5.763 0.754 7.705 -0.1505 1.6384 -1.2067 + 1448TIP3 H258968 5.709 0.841 7.816 0.0604 0.5971 -0.2699 + 1449TIP3 OH258969 7.562 8.083 14.707 -0.0983 0.2313 0.4902 + 1449TIP3 H158970 7.607 8.047 14.784 0.8349 0.0840 -0.1001 + 1449TIP3 H258971 7.518 8.008 14.668 1.8056 -0.3365 -0.7113 + 1450TIP3 OH258972 3.084 5.840 10.294 -0.1196 0.6296 0.4303 + 1450TIP3 H158973 3.174 5.808 10.290 0.4916 1.6524 3.5075 + 1450TIP3 H258974 3.036 5.771 10.340 -0.0615 1.5569 1.9544 + 1451TIP3 OH258975 4.754 1.914 8.567 0.1480 0.0505 -0.7914 + 1451TIP3 H158976 4.748 2.006 8.593 -0.0895 0.0160 -0.7298 + 1451TIP3 H258977 4.848 1.896 8.567 0.2707 0.5924 -1.8384 + 1452TIP3 OH258978 5.669 2.894 15.316 0.4256 -0.6097 -0.0731 + 1452TIP3 H158979 5.725 2.909 15.240 -0.2924 -1.4542 -0.7918 + 1452TIP3 H258980 5.704 2.953 15.384 2.4855 -1.4683 -0.3192 + 1453TIP3 OH258981 1.468 9.556 8.200 0.2143 0.3790 0.6041 + 1453TIP3 H158982 1.421 9.591 8.125 1.5481 -0.7145 -0.7895 + 1453TIP3 H258983 1.497 9.633 8.249 -1.8952 1.0880 0.8460 + 1454TIP3 OH258984 0.435 5.995 11.930 0.1841 0.3431 0.0413 + 1454TIP3 H158985 0.441 5.942 12.010 0.8045 -0.6750 -0.6562 + 1454TIP3 H258986 0.428 5.931 11.859 -0.3812 1.2342 -0.7283 + 1455TIP3 OH258987 7.198 0.368 8.340 0.5386 0.0767 0.6828 + 1455TIP3 H158988 7.110 0.373 8.375 0.3054 -0.4521 0.1789 + 1455TIP3 H258989 7.232 0.284 8.369 0.9100 0.3115 0.9431 + 1456TIP3 OH258990 4.379 5.740 8.410 -0.1680 -0.1185 -0.8501 + 1456TIP3 H158991 4.410 5.760 8.322 -0.0503 1.4600 -0.4763 + 1456TIP3 H258992 4.313 5.806 8.428 -1.6854 -1.6670 -0.5016 + 1457TIP3 OH258993 6.282 10.007 7.891 -0.0547 -0.0866 -0.3655 + 1457TIP3 H158994 6.307 10.078 7.831 1.3894 -1.0248 -0.9265 + 1457TIP3 H258995 6.325 10.030 7.974 -1.1215 0.6234 0.0160 + 1458TIP3 OH258996 5.207 8.678 11.673 -0.0215 -0.0617 -0.0655 + 1458TIP3 H158997 5.245 8.607 11.622 1.0405 -0.3956 1.1312 + 1458TIP3 H258998 5.281 8.725 11.710 -0.7114 -0.4783 1.9950 + 1459TIP3 OH258999 3.533 0.650 8.923 0.1457 0.5298 -0.0082 + 1459TIP3 H159000 3.560 0.703 8.998 0.6372 0.8881 -0.4293 + 1459TIP3 H259001 3.575 0.692 8.848 2.3532 -1.6585 -0.1313 + 1460TIP3 OH259002 8.405 6.450 8.039 -0.4531 0.4360 0.2262 + 1460TIP3 H159003 8.484 6.504 8.050 -0.6809 0.9098 -0.4246 + 1460TIP3 H259004 8.354 6.466 8.119 -0.6593 1.4262 -0.0944 + 1461TIP3 OH259005 7.941 1.570 9.301 0.2813 -0.1538 0.8489 + 1461TIP3 H159006 7.951 1.482 9.338 1.1723 -0.1609 0.5955 + 1461TIP3 H259007 7.884 1.558 9.225 2.0166 -0.8585 -0.3969 + 1462TIP3 OH259008 6.565 10.130 10.944 -0.1080 0.5192 -0.7229 + 1462TIP3 H159009 6.569 10.073 10.867 -3.5458 -3.3144 1.5439 + 1462TIP3 H259010 6.650 10.121 10.986 0.5793 -0.2283 -2.2065 + 1463TIP3 OH259011 4.516 7.981 12.618 -0.1773 0.2159 0.4442 + 1463TIP3 H159012 4.581 8.016 12.679 -0.1937 -1.1088 1.2634 + 1463TIP3 H259013 4.567 7.927 12.558 -0.3585 0.2790 0.2327 + 1464TIP3 OH259014 3.243 9.942 13.051 -0.0375 -0.4109 -0.3228 + 1464TIP3 H159015 3.304 9.985 12.990 -0.5460 -0.4582 -0.8790 + 1464TIP3 H259016 3.198 9.877 12.997 0.5941 -1.5464 0.4687 + 1465TIP3 OH259017 9.126 5.620 12.023 -0.2619 0.4751 -0.6151 + 1465TIP3 H159018 9.192 5.682 11.992 -0.7550 1.4464 0.2064 + 1465TIP3 H259019 9.160 5.588 12.106 -0.5624 0.5400 -0.4667 + 1466TIP3 OH259020 9.607 2.362 10.013 0.0096 -0.5689 0.2630 + 1466TIP3 H159021 9.611 2.295 9.944 -1.3281 -0.4780 0.0787 + 1466TIP3 H259022 9.523 2.406 10.000 1.0302 1.4737 0.0912 + 1467TIP3 OH259023 5.757 11.260 10.788 0.3956 0.9537 -0.5847 + 1467TIP3 H159024 5.697 11.335 10.790 -0.8229 0.0064 -0.1361 + 1467TIP3 H259025 5.700 11.184 10.782 1.1460 -0.3182 4.0845 + 1468TIP3 OH259026 4.441 11.226 11.599 -0.1274 -0.0950 -0.5977 + 1468TIP3 H159027 4.422 11.222 11.693 1.1704 -0.1005 -0.3209 + 1468TIP3 H259028 4.425 11.318 11.576 -2.2511 -0.4547 -0.8126 + 1469TIP3 OH259029 8.335 4.152 13.706 0.3239 -0.1492 0.0136 + 1469TIP3 H159030 8.347 4.247 13.707 0.2056 -0.0674 -2.1335 + 1469TIP3 H259031 8.245 4.139 13.736 0.6298 0.3178 1.2107 + 1470TIP3 OH259032 7.772 0.637 7.912 0.4941 0.0620 -0.0443 + 1470TIP3 H159033 7.740 0.551 7.882 0.7484 0.0195 -0.1941 + 1470TIP3 H259034 7.740 0.699 7.847 1.9401 -0.1581 -1.0089 + 1471TIP3 OH259035 2.350 8.225 13.783 -0.0888 0.9634 0.3858 + 1471TIP3 H159036 2.297 8.204 13.860 0.4395 2.4345 1.2029 + 1471TIP3 H259037 2.428 8.170 13.792 -1.1994 -0.8868 -0.5920 + 1472TIP3 OH259038 2.715 11.540 9.704 -0.0559 0.2621 0.4266 + 1472TIP3 H159039 2.786 11.589 9.663 1.3093 -0.9263 1.3164 + 1472TIP3 H259040 2.641 11.601 9.703 0.9847 1.5745 -0.3917 + 1473TIP3 OH259041 6.010 3.548 10.926 -0.1001 0.5557 -0.1336 + 1473TIP3 H159042 6.023 3.525 10.834 1.0596 -1.6510 0.5022 + 1473TIP3 H259043 6.026 3.642 10.930 1.0422 0.4858 -1.9900 + 1474TIP3 OH259044 10.541 9.032 8.558 -0.2010 -0.3717 0.5168 + 1474TIP3 H159045 10.560 9.040 8.465 0.9018 1.5303 0.8521 + 1474TIP3 H259046 10.448 9.051 8.566 -0.3815 -0.9016 -0.2064 + 1475TIP3 OH259047 0.087 4.669 9.070 0.7900 -0.4054 0.3583 + 1475TIP3 H159048 0.086 4.747 9.126 3.1292 0.7429 -1.0680 + 1475TIP3 H259049 0.051 4.599 9.125 -1.9835 1.7340 1.5026 + 1476TIP3 OH259050 3.596 2.658 15.144 0.5210 0.5104 -0.2911 + 1476TIP3 H159051 3.587 2.714 15.067 -1.0318 -0.3603 -0.7784 + 1476TIP3 H259052 3.534 2.694 15.208 -1.6681 -1.4428 -1.1534 + 1477TIP3 OH259053 11.107 5.668 12.229 0.7156 0.0952 0.7502 + 1477TIP3 H159054 11.061 5.612 12.292 -0.5869 -1.1444 -1.1706 + 1477TIP3 H259055 11.106 5.755 12.268 -0.2507 -0.5839 2.3150 + 1478TIP3 OH259056 3.925 7.220 13.692 -0.0195 -0.0590 0.2490 + 1478TIP3 H159057 3.972 7.142 13.664 -0.6819 -0.4531 0.2116 + 1478TIP3 H259058 3.841 7.215 13.647 0.1958 1.0465 -0.3074 + 1479TIP3 OH259059 6.645 9.710 14.776 0.0474 -0.0964 -0.0454 + 1479TIP3 H159060 6.558 9.748 14.782 -0.1627 -0.1667 -1.9558 + 1479TIP3 H259061 6.700 9.781 14.743 0.2024 -0.6624 -1.0616 + 1480TIP3 OH259062 9.450 7.987 11.245 -0.5897 0.2275 0.1483 + 1480TIP3 H159063 9.446 7.915 11.307 -3.6716 2.6949 3.2195 + 1480TIP3 H259064 9.525 8.039 11.275 0.3920 -0.5957 -0.8080 + 1481TIP3 OH259065 4.932 7.225 8.918 0.2974 -0.1965 0.6037 + 1481TIP3 H159066 4.972 7.223 9.005 1.4422 0.0691 0.0901 + 1481TIP3 H259067 4.954 7.312 8.883 0.1349 -0.4277 -0.0861 + 1482TIP3 OH259068 5.043 5.223 10.098 -0.0661 0.1100 0.3703 + 1482TIP3 H159069 5.113 5.182 10.148 1.1233 1.1657 -0.3645 + 1482TIP3 H259070 5.013 5.155 10.038 0.5415 -0.2682 0.4923 + 1483TIP3 OH259071 10.904 5.227 14.498 -0.1604 -0.9153 0.7293 + 1483TIP3 H159072 10.966 5.294 14.469 -0.0109 -0.7256 1.4588 + 1483TIP3 H259073 10.949 5.144 14.484 -0.5719 -0.9166 -0.7379 + 1484TIP3 OH259074 4.255 3.230 8.105 -0.2497 -0.0300 -0.2069 + 1484TIP3 H159075 4.210 3.153 8.141 -1.2899 0.8405 0.4040 + 1484TIP3 H259076 4.211 3.247 8.022 -0.4107 0.2598 -0.0614 + 1485TIP3 OH259077 2.406 4.888 9.702 0.3870 -0.4968 -0.3108 + 1485TIP3 H159078 2.325 4.839 9.711 -1.1535 2.1264 1.4494 + 1485TIP3 H259079 2.379 4.980 9.701 3.2287 0.4535 -1.4458 + 1486TIP3 OH259080 0.565 4.284 13.647 -0.5753 0.3072 -0.3621 + 1486TIP3 H159081 0.543 4.374 13.624 -0.5151 0.5590 0.5433 + 1486TIP3 H259082 0.528 4.231 13.576 -0.8277 1.0211 -0.7672 + 1487TIP3 OH259083 9.778 1.568 8.262 -0.2893 0.3215 0.5596 + 1487TIP3 H159084 9.736 1.619 8.193 -1.0625 -1.2258 -0.1654 + 1487TIP3 H259085 9.825 1.498 8.216 1.2292 0.6641 1.4892 + 1488TIP3 OH259086 7.464 9.194 9.612 0.5822 0.5797 -0.1861 + 1488TIP3 H159087 7.441 9.286 9.627 -1.1729 0.2157 -0.4360 + 1488TIP3 H259088 7.386 9.145 9.640 1.0071 -0.7403 -1.2214 + 1489TIP3 OH259089 11.078 10.679 10.611 -0.2385 0.0205 -0.2586 + 1489TIP3 H159090 11.020 10.754 10.599 -0.0087 0.0124 -1.5684 + 1489TIP3 H259091 11.145 10.710 10.672 0.2667 1.1420 -1.3329 + 1490TIP3 OH259092 8.085 0.378 9.947 0.5798 -0.4762 0.2944 + 1490TIP3 H159093 8.163 0.433 9.941 -0.5320 1.3367 1.4934 + 1490TIP3 H259094 8.072 0.366 10.041 0.0607 -1.7374 0.0739 + 1491TIP3 OH259095 7.612 10.972 7.729 -0.3565 -0.0624 0.2060 + 1491TIP3 H159096 7.706 10.953 7.722 -0.6159 -1.4277 0.1495 + 1491TIP3 H259097 7.578 10.956 7.641 -0.5339 1.2445 0.0106 + 1492TIP3 OH259098 9.303 2.667 10.331 0.0469 0.2542 -0.1704 + 1492TIP3 H159099 9.217 2.644 10.365 0.4843 -2.6162 -0.7647 + 1492TIP3 H259100 9.355 2.687 10.409 -0.5130 -0.4311 0.3883 + 1493TIP3 OH259101 4.607 0.638 9.310 0.4246 0.0776 -0.0398 + 1493TIP3 H159102 4.522 0.617 9.270 -0.1779 0.6808 0.8595 + 1493TIP3 H259103 4.605 0.733 9.320 -0.0681 -0.1255 2.6326 + 1494TIP3 OH259104 4.477 10.108 10.869 0.1546 0.2775 0.7146 + 1494TIP3 H159105 4.569 10.085 10.883 0.0710 0.0966 0.9618 + 1494TIP3 H259106 4.478 10.158 10.787 0.3864 -0.3187 0.3458 + 1495TIP3 OH259107 0.333 1.973 10.264 0.0271 0.4551 -0.7044 + 1495TIP3 H159108 0.341 1.968 10.359 -1.3346 -0.2767 -0.6073 + 1495TIP3 H259109 0.293 2.059 10.248 1.4951 1.1749 -0.7458 + 1496TIP3 OH259110 0.281 2.946 8.425 0.1100 0.6121 -0.0027 + 1496TIP3 H159111 0.272 2.851 8.416 -1.5727 0.6904 0.5914 + 1496TIP3 H259112 0.214 2.982 8.367 1.5720 1.4998 -1.2089 + 1497TIP3 OH259113 7.090 3.781 11.369 0.1275 0.5757 -0.3333 + 1497TIP3 H159114 7.132 3.770 11.455 -0.7800 -1.5970 -0.1034 + 1497TIP3 H259115 7.163 3.782 11.307 0.7228 -3.2545 0.0501 + 1498TIP3 OH259116 5.557 3.098 11.249 -0.6582 0.0466 -0.2770 + 1498TIP3 H159117 5.515 3.168 11.199 1.8147 0.4894 -1.9008 + 1498TIP3 H259118 5.646 3.092 11.213 -0.4561 -3.3162 0.3967 + 1499TIP3 OH259119 7.517 5.629 10.184 0.3971 0.5635 0.1374 + 1499TIP3 H159120 7.545 5.571 10.254 0.0577 -0.0929 -0.2588 + 1499TIP3 H259121 7.536 5.717 10.216 -0.8720 0.3617 1.5694 + 1500TIP3 OH259122 11.285 9.671 9.825 -0.1627 -0.1680 -0.1482 + 1500TIP3 H159123 11.346 9.742 9.846 -0.0794 -0.3882 0.3566 + 1500TIP3 H259124 11.203 9.715 9.802 0.8715 0.3260 -3.5461 + 1501TIP3 OH259125 3.368 8.625 13.499 -0.0635 0.1316 -0.0596 + 1501TIP3 H159126 3.427 8.581 13.560 -0.6626 0.2779 0.6266 + 1501TIP3 H259127 3.284 8.583 13.511 -0.3823 0.7115 -0.1966 + 1502TIP3 OH259128 10.223 3.247 10.232 -0.3874 0.3155 0.0518 + 1502TIP3 H159129 10.264 3.278 10.312 0.0438 -0.7988 0.2857 + 1502TIP3 H259130 10.293 3.249 10.167 -0.6142 0.7790 -0.1765 + 1503TIP3 OH259131 5.744 4.033 12.871 -0.4387 0.0219 -0.3148 + 1503TIP3 H159132 5.817 4.026 12.809 0.2289 0.4137 0.4157 + 1503TIP3 H259133 5.763 4.111 12.922 -2.2242 1.0980 -1.1978 + 1504TIP3 OH259134 4.026 7.904 8.381 0.6894 0.1743 0.0589 + 1504TIP3 H159135 4.091 7.836 8.370 -0.9666 -1.3684 -0.7848 + 1504TIP3 H259136 4.059 7.978 8.330 0.3784 -1.6701 -3.0699 + 1505TIP3 OH259137 5.119 7.362 10.393 0.5982 -0.4162 0.2775 + 1505TIP3 H159138 5.029 7.384 10.369 0.3479 0.2805 1.7156 + 1505TIP3 H259139 5.110 7.291 10.457 1.2220 -2.0587 -1.3562 + 1506TIP3 OH259140 1.057 7.731 9.576 -0.0361 0.3215 -0.0520 + 1506TIP3 H159141 1.070 7.703 9.485 1.4322 -0.8140 0.4582 + 1506TIP3 H259142 1.144 7.759 9.605 0.0123 -1.3214 1.6122 + 1507TIP3 OH259143 1.571 2.769 9.795 0.4918 -0.6117 -0.0918 + 1507TIP3 H159144 1.551 2.709 9.867 0.5753 0.2544 0.6737 + 1507TIP3 H259145 1.503 2.752 9.730 0.4686 -1.4660 0.1375 + 1508TIP3 OH259146 0.486 8.796 11.241 0.0042 0.1402 0.0800 + 1508TIP3 H159147 0.534 8.780 11.322 1.4760 -2.0227 -1.1303 + 1508TIP3 H259148 0.394 8.781 11.264 0.1682 1.4619 1.7562 + 1509TIP3 OH259149 8.513 7.731 10.531 0.3760 0.4774 -0.0782 + 1509TIP3 H159150 8.586 7.676 10.560 -0.5923 -0.9252 -0.2070 + 1509TIP3 H259151 8.531 7.746 10.438 -1.7605 -3.8797 -1.4670 + 1510TIP3 OH259152 4.213 10.435 10.604 0.1576 0.2736 0.0170 + 1510TIP3 H159153 4.261 10.510 10.640 0.9058 -0.6483 0.9734 + 1510TIP3 H259154 4.278 10.387 10.552 0.3044 -0.9714 1.3050 + 1511TIP3 OH259155 4.369 9.873 12.199 -0.3320 0.4892 -0.2138 + 1511TIP3 H159156 4.380 9.860 12.293 -0.8008 0.2846 -0.1825 + 1511TIP3 H259157 4.382 9.786 12.161 -1.2217 0.3587 -0.2285 + 1512TIP3 OH259158 7.252 9.108 7.411 0.0799 0.0328 0.2279 + 1512TIP3 H159159 7.242 9.181 7.349 0.6119 1.8749 2.1930 + 1512TIP3 H259160 7.164 9.091 7.443 0.0815 0.4855 0.4795 + 1513TIP3 OH259161 8.473 5.526 9.438 -0.7564 -0.2430 -0.1269 + 1513TIP3 H159162 8.499 5.542 9.528 -1.9621 -1.1679 0.4144 + 1513TIP3 H259163 8.466 5.614 9.399 -0.0238 0.1523 0.6030 + 1514TIP3 OH259164 5.267 3.928 10.276 -0.0154 -0.5716 0.2553 + 1514TIP3 H159165 5.284 3.910 10.368 -1.6709 1.0355 0.9258 + 1514TIP3 H259166 5.326 4.000 10.254 0.0214 -0.6192 0.1971 + 1515TIP3 OH259167 3.812 10.722 14.048 -0.0126 -0.0153 -0.2585 + 1515TIP3 H159168 3.810 10.817 14.060 2.2220 -0.0789 1.2634 + 1515TIP3 H259169 3.895 10.695 14.087 -0.8402 -2.6757 -0.1598 + 1516TIP3 OH259170 3.794 1.082 14.200 0.0955 0.5880 -0.0728 + 1516TIP3 H159171 3.795 1.152 14.266 -0.9057 -0.5585 1.1889 + 1516TIP3 H259172 3.883 1.082 14.165 0.4295 1.7380 0.7184 + 1517TIP3 OH259173 1.267 3.769 12.461 -0.3447 -0.2299 0.1656 + 1517TIP3 H159174 1.340 3.733 12.411 -1.8526 -2.7913 -0.3671 + 1517TIP3 H259175 1.259 3.712 12.537 -0.2311 1.5848 1.6275 + 1518TIP3 OH259176 9.147 2.593 10.858 0.1935 0.4861 0.1218 + 1518TIP3 H159177 9.081 2.656 10.827 0.1149 -0.0920 -0.8931 + 1518TIP3 H259178 9.221 2.648 10.884 -0.3534 1.0863 0.4684 + 1519TIP3 OH259179 9.222 10.397 8.549 -0.2688 -0.4789 0.0851 + 1519TIP3 H159180 9.213 10.490 8.528 2.2490 -0.6266 -2.2245 + 1519TIP3 H259181 9.298 10.393 8.608 -0.3773 -1.0687 0.1907 + 1520TIP3 OH259182 4.511 5.554 11.241 -0.0413 -0.3071 -0.4231 + 1520TIP3 H159183 4.427 5.593 11.215 -0.0932 -0.3482 -0.3152 + 1520TIP3 H259184 4.499 5.529 11.332 0.4257 0.6257 -0.0932 + 1521TIP3 OH259185 10.797 8.025 13.963 0.0141 -0.4602 -0.2730 + 1521TIP3 H159186 10.838 8.039 14.048 -1.1879 -1.1175 0.4394 + 1521TIP3 H259187 10.828 8.098 13.909 0.2291 0.3642 0.9319 + 1522TIP3 OH259188 4.526 7.780 9.917 0.3461 0.1872 0.5167 + 1522TIP3 H159189 4.556 7.745 10.001 1.8970 1.7081 0.6556 + 1522TIP3 H259190 4.503 7.871 9.937 -2.4226 -0.2906 -0.0622 + 1523TIP3 OH259191 3.724 8.502 11.144 0.6000 0.7522 -0.0399 + 1523TIP3 H159192 3.712 8.422 11.093 0.8140 0.7917 -0.1503 + 1523TIP3 H259193 3.819 8.512 11.152 0.5877 -0.0280 1.5746 + 1524TIP3 OH259194 1.551 10.149 9.331 0.0981 0.1909 -0.7090 + 1524TIP3 H159195 1.586 10.205 9.262 -0.4537 -1.0122 -2.0162 + 1524TIP3 H259196 1.516 10.073 9.284 0.5587 -1.1048 0.9793 + 1525TIP3 OH259197 3.208 11.251 12.450 0.3761 0.2272 0.3539 + 1525TIP3 H159198 3.172 11.279 12.534 0.1108 2.0904 -0.3265 + 1525TIP3 H259199 3.277 11.315 12.431 -1.3597 1.5241 -2.0840 + 1526TIP3 OH259200 6.639 2.365 11.190 -0.4636 -0.1141 -0.2322 + 1526TIP3 H159201 6.579 2.386 11.119 0.1759 0.5520 -0.5858 + 1526TIP3 H259202 6.655 2.448 11.234 4.1614 0.9610 -3.2622 + 1527TIP3 OH259203 11.159 5.505 10.507 -0.4680 0.0561 0.1020 + 1527TIP3 H159204 11.066 5.517 10.489 -0.3574 0.9379 0.0921 + 1527TIP3 H259205 11.203 5.559 10.441 0.0539 -0.4227 0.0538 + 1528TIP3 OH259206 7.044 0.309 10.017 -0.5455 -0.3737 0.3926 + 1528TIP3 H159207 6.953 0.339 10.016 0.3482 2.7216 -0.9813 + 1528TIP3 H259208 7.086 0.361 10.085 0.4945 -0.6894 0.0221 + 1529TIP3 OH259209 4.687 10.391 14.414 -0.3052 0.2257 -0.0464 + 1529TIP3 H159210 4.640 10.352 14.489 1.2871 -2.1524 -0.1871 + 1529TIP3 H259211 4.621 10.394 14.344 -0.9808 -0.4975 0.5313 + 1530TIP3 OH259212 0.165 8.459 13.784 0.3102 -0.6985 -0.1768 + 1530TIP3 H159213 0.118 8.536 13.749 0.5439 -0.7988 -0.7116 + 1530TIP3 H259214 0.130 8.449 13.873 -0.4689 -0.5867 -0.4568 + 1531TIP3 OH259215 7.900 4.277 14.010 0.1306 -0.2387 -0.0899 + 1531TIP3 H159216 7.850 4.338 13.957 -0.4223 -0.6247 -0.0218 + 1531TIP3 H259217 7.858 4.192 13.995 -0.9596 -0.1555 2.0284 + 1532TIP3 OH259218 2.025 5.425 11.536 0.0635 -0.3459 -0.1024 + 1532TIP3 H159219 2.077 5.352 11.504 1.3757 1.1482 -1.4935 + 1532TIP3 H259220 1.936 5.408 11.504 0.6590 -0.6165 -1.6565 + 1533TIP3 OH259221 5.770 2.309 12.750 0.4649 -0.3179 -0.3010 + 1533TIP3 H159222 5.736 2.291 12.662 -0.5695 1.9377 -0.4292 + 1533TIP3 H259223 5.701 2.279 12.809 0.2237 0.1023 -0.3648 + 1534TIP3 OH259224 10.950 8.361 14.335 0.2528 -0.1857 0.0687 + 1534TIP3 H159225 10.879 8.403 14.383 0.6744 1.7677 -0.9293 + 1534TIP3 H259226 11.024 8.362 14.396 0.5433 1.4930 -0.2689 + 1535TIP3 OH259227 9.058 0.294 10.776 -0.4206 -0.1642 0.3055 + 1535TIP3 H159228 9.082 0.309 10.867 2.4889 2.0204 -0.6685 + 1535TIP3 H259229 9.097 0.209 10.754 -1.3637 -0.8277 1.0773 + 1536TIP3 OH259230 2.598 5.040 13.106 -0.3579 0.2828 0.2207 + 1536TIP3 H159231 2.509 5.069 13.088 0.6197 3.8552 0.3405 + 1536TIP3 H259232 2.653 5.088 13.044 1.6641 0.2037 1.8109 + 1537TIP3 OH259233 3.495 11.350 14.080 -0.0288 0.2705 0.0484 + 1537TIP3 H159234 3.403 11.340 14.057 0.2368 -0.4486 -0.7524 + 1537TIP3 H259235 3.539 11.275 14.039 1.2915 1.9023 -1.6971 + 1538TIP3 OH259236 5.015 3.195 9.504 -0.5171 0.1137 -0.4988 + 1538TIP3 H159237 4.924 3.176 9.527 -0.1946 0.8155 1.6749 + 1538TIP3 H259238 5.019 3.185 9.409 -2.4752 -1.4579 -0.4848 + 1539TIP3 OH259239 1.521 0.591 13.281 0.2615 0.0621 -0.3545 + 1539TIP3 H159240 1.527 0.613 13.188 -0.2520 0.9996 -0.1796 + 1539TIP3 H259241 1.612 0.583 13.310 0.4359 0.6640 -0.7319 + 1540TIP3 OH259242 5.577 5.733 10.735 -0.0470 0.2349 -0.0632 + 1540TIP3 H159243 5.586 5.718 10.829 1.3699 0.2902 -0.1706 + 1540TIP3 H259244 5.491 5.774 10.726 0.2834 1.3523 1.3554 + 1541TIP3 OH259245 11.074 9.906 9.013 0.2472 -0.6192 0.0033 + 1541TIP3 H159246 11.036 9.934 9.096 0.3175 0.9668 -0.4723 + 1541TIP3 H259247 10.999 9.878 8.960 -0.0585 0.4276 -0.1494 + 1542TIP3 OH259248 5.193 4.063 9.227 0.3427 -0.0804 1.0542 + 1542TIP3 H159249 5.244 4.141 9.249 1.1254 0.3135 -1.7577 + 1542TIP3 H259250 5.259 3.995 9.210 0.2767 0.6357 -3.3934 + 1543TIP3 OH259251 9.737 2.031 13.728 0.4656 -0.3737 -0.0257 + 1543TIP3 H159252 9.678 2.040 13.803 0.6282 1.5524 -0.0905 + 1543TIP3 H259253 9.786 1.951 13.747 -1.7361 -1.7449 0.2927 + 1544TIP3 OH259254 3.606 0.246 12.755 0.4637 0.9635 0.0883 + 1544TIP3 H159255 3.631 0.164 12.712 -1.2037 0.2008 0.4790 + 1544TIP3 H259256 3.606 0.311 12.684 -0.0450 0.2065 -0.6330 + 1545TIP3 OH259257 10.452 4.235 7.953 -0.0143 0.6704 0.1836 + 1545TIP3 H159258 10.465 4.274 7.866 1.5527 -0.1914 -0.0053 + 1545TIP3 H259259 10.539 4.230 7.990 -0.6338 0.7090 1.7041 + 1546TIP3 OH259260 9.492 9.638 12.023 0.0606 0.2254 0.0060 + 1546TIP3 H159261 9.442 9.697 12.079 -0.7248 0.5085 -0.9818 + 1546TIP3 H259262 9.441 9.558 12.020 -0.1226 0.3610 -0.6507 + 1547TIP3 OH259263 11.145 1.629 12.907 -0.1097 0.2043 -0.2868 + 1547TIP3 H159264 11.213 1.567 12.933 1.2767 1.5612 -0.4958 + 1547TIP3 H259265 11.094 1.643 12.987 -0.9436 -1.7486 -0.4276 + 1548TIP3 OH259266 4.254 5.592 8.784 -0.4855 -0.1456 0.3106 + 1548TIP3 H159267 4.165 5.589 8.819 -0.5410 0.1645 0.1982 + 1548TIP3 H259268 4.275 5.685 8.781 0.2514 -0.2535 1.3889 + 1549TIP3 OH259269 11.351 10.286 11.677 -0.3346 -0.2424 0.2667 + 1549TIP3 H159270 11.308 10.364 11.714 -2.1790 -0.0959 -1.9663 + 1549TIP3 H259271 11.416 10.321 11.616 0.4916 -0.4948 0.9752 + 1550TIP3 OH259272 3.484 1.736 8.017 0.0056 0.9191 -0.3783 + 1550TIP3 H159273 3.450 1.769 7.934 1.0787 0.7703 -0.8991 + 1550TIP3 H259274 3.491 1.642 8.005 -0.7193 0.7812 0.2232 + 1551TIP3 OH259275 2.202 5.169 13.943 0.1336 -0.5540 0.1173 + 1551TIP3 H159276 2.281 5.179 13.891 0.3322 -1.2867 0.2568 + 1551TIP3 H259277 2.188 5.074 13.947 -0.1282 -0.4917 1.0032 + 1552TIP3 OH259278 6.731 8.526 7.840 -0.4674 0.0059 -0.0475 + 1552TIP3 H159279 6.817 8.544 7.877 0.0710 1.5023 -1.9018 + 1552TIP3 H259280 6.726 8.430 7.838 0.7692 -0.1054 0.8811 + 1553TIP3 OH259281 0.300 3.218 12.000 -0.0751 0.0761 -0.1560 + 1553TIP3 H159282 0.335 3.224 11.911 1.5473 0.5560 0.4831 + 1553TIP3 H259283 0.377 3.207 12.055 -0.7457 2.8550 1.5103 + 1554TIP3 OH259284 3.890 7.627 13.438 0.2612 -0.3286 0.3167 + 1554TIP3 H159285 3.923 7.640 13.349 -2.5233 2.1218 -0.5310 + 1554TIP3 H259286 3.860 7.536 13.439 -1.1255 0.0312 -1.8606 + 1555TIP3 OH259287 5.329 7.249 9.116 0.1967 -0.0893 0.1930 + 1555TIP3 H159288 5.361 7.221 9.202 -0.1147 -0.6018 0.1466 + 1555TIP3 H259289 5.401 7.300 9.079 -0.0299 0.9631 1.1533 + 1556TIP3 OH259290 2.303 0.668 13.331 -0.0479 0.2094 -0.3803 + 1556TIP3 H159291 2.240 0.687 13.262 -0.7082 -0.8526 -0.0874 + 1556TIP3 H259292 2.370 0.614 13.290 -1.2940 -1.8281 0.1399 + 1557TIP3 OH259293 3.405 7.486 8.071 -0.0195 0.1838 -0.0728 + 1557TIP3 H159294 3.477 7.534 8.113 1.2222 0.1170 -1.9746 + 1557TIP3 H259295 3.431 7.394 8.076 0.1895 0.1789 -0.9810 + 1558TIP3 OH259296 2.786 9.328 13.382 0.5050 -0.3687 -0.0855 + 1558TIP3 H159297 2.860 9.310 13.440 1.5528 -1.1216 -1.5923 + 1558TIP3 H259298 2.795 9.265 13.310 -1.6722 -0.5586 -0.2718 + 1559TIP3 OH259299 11.409 8.446 11.495 0.0758 -0.5938 -0.0183 + 1559TIP3 H159300 11.379 8.360 11.524 -1.3670 -0.0424 0.1999 + 1559TIP3 H259301 11.348 8.471 11.426 -0.6121 0.9909 1.0995 + 1560TIP3 OH259302 4.491 10.429 8.507 0.7320 -0.4049 -0.1850 + 1560TIP3 H159303 4.469 10.475 8.425 0.5655 0.2537 0.2208 + 1560TIP3 H259304 4.502 10.337 8.481 0.2676 -0.2715 -0.8783 + 1561TIP3 OH259305 10.019 8.161 11.906 0.4189 0.6677 0.0562 + 1561TIP3 H159306 9.971 8.137 11.985 0.0334 1.7086 0.1487 + 1561TIP3 H259307 10.077 8.086 11.890 -0.1800 0.0320 0.7722 + 1562TIP3 OH259308 7.594 1.832 7.380 0.5177 0.1293 -0.1476 + 1562TIP3 H159309 7.542 1.828 7.461 -0.1640 -1.2052 -0.6315 + 1562TIP3 H259310 7.684 1.816 7.409 0.3240 -0.0083 0.3908 + 1563TIP3 OH259311 8.108 3.298 8.077 -0.4893 0.6218 0.3398 + 1563TIP3 H159312 8.086 3.208 8.054 -0.3097 0.5357 0.5043 + 1563TIP3 H259313 8.185 3.319 8.025 -0.5761 0.7049 0.2456 + 1564TIP3 OH259314 4.875 1.965 14.259 -0.0523 -0.1507 0.0816 + 1564TIP3 H159315 4.844 1.875 14.248 -0.8472 0.3200 -2.0594 + 1564TIP3 H259316 4.956 1.957 14.309 -1.3712 -1.8021 2.1337 + 1565TIP3 OH259317 6.292 1.631 10.847 -0.4737 0.3663 0.3170 + 1565TIP3 H159318 6.385 1.645 10.830 -0.6074 0.0019 -0.7813 + 1565TIP3 H259319 6.290 1.596 10.937 0.4553 0.2942 0.3269 + 1566TIP3 OH259320 4.637 0.164 9.795 -0.4736 0.2429 0.3414 + 1566TIP3 H159321 4.667 0.126 9.712 -1.7475 0.3006 -0.1603 + 1566TIP3 H259322 4.569 0.105 9.825 2.1257 -1.6619 3.0847 + 1567TIP3 OH259323 8.813 10.757 9.147 -0.7500 0.1910 0.5799 + 1567TIP3 H159324 8.759 10.820 9.100 0.4244 0.6655 -0.1734 + 1567TIP3 H259325 8.903 10.783 9.127 -0.2381 -1.3984 0.6810 + 1568TIP3 OH259326 8.757 2.463 7.943 0.1110 0.3144 -0.3511 + 1568TIP3 H159327 8.804 2.430 8.020 0.7715 2.0116 0.0153 + 1568TIP3 H259328 8.709 2.539 7.974 -0.3170 0.5061 -1.4278 + 1569TIP3 OH259329 3.697 5.522 13.839 -0.0410 -0.4363 -0.1884 + 1569TIP3 H159330 3.668 5.574 13.914 -1.1791 -1.5421 0.1621 + 1569TIP3 H259331 3.767 5.575 13.799 -0.8634 1.1444 0.3930 + 1570TIP3 OH259332 2.953 7.681 13.983 0.0566 0.0215 -0.1325 + 1570TIP3 H159333 2.862 7.670 13.954 0.6439 -1.0118 -1.7091 + 1570TIP3 H259334 2.956 7.770 14.018 -1.5103 0.1558 -0.2561 + 1571TIP3 OH259335 7.412 4.450 8.450 0.0888 0.1673 0.4471 + 1571TIP3 H159336 7.493 4.442 8.399 -1.0499 1.2441 -1.6574 + 1571TIP3 H259337 7.399 4.363 8.488 1.5873 -0.3569 -0.1658 + 1572TIP3 OH259338 7.860 6.270 11.925 -0.1526 -0.6609 -0.6370 + 1572TIP3 H159339 7.902 6.188 11.950 -0.0701 -0.4108 0.0530 + 1572TIP3 H259340 7.767 6.248 11.916 -0.4549 -0.4348 1.4589 + 1573TIP3 OH259341 8.520 0.646 12.360 -0.2880 -0.1444 0.2066 + 1573TIP3 H159342 8.438 0.687 12.332 0.6039 0.1002 -2.3111 + 1573TIP3 H259343 8.549 0.597 12.283 1.0257 -1.7296 1.6410 + 1574TIP3 OH259344 10.161 8.971 11.448 0.1413 0.2072 -0.0601 + 1574TIP3 H159345 10.082 8.921 11.429 0.8583 -0.2160 -2.1724 + 1574TIP3 H259346 10.172 9.029 11.373 2.4033 -0.5049 -0.3481 + 1575TIP3 OH259347 4.590 11.296 9.519 0.1155 0.0974 0.4042 + 1575TIP3 H159348 4.600 11.328 9.609 2.7316 -0.2050 0.2852 + 1575TIP3 H259349 4.578 11.201 9.529 -0.0981 0.1286 0.4472 + 1576TIP3 OH259350 2.326 4.217 9.459 -0.2038 0.7408 0.8847 + 1576TIP3 H159351 2.389 4.145 9.467 -0.2687 0.6091 0.2669 + 1576TIP3 H259352 2.303 4.240 9.549 -1.0089 -0.7344 1.0790 + 1577TIP3 OH259353 8.570 2.225 9.021 -0.1514 0.1882 -0.0871 + 1577TIP3 H159354 8.558 2.293 8.954 -2.1885 0.5196 0.5188 + 1577TIP3 H259355 8.544 2.268 9.102 1.4108 -0.4789 0.8004 + 1578TIP3 OH259356 0.489 7.428 13.707 0.7794 0.2370 -0.5810 + 1578TIP3 H159357 0.515 7.477 13.629 0.1314 0.1988 -0.8294 + 1578TIP3 H259358 0.554 7.359 13.715 1.1208 0.5286 -0.8148 + 1579TIP3 OH259359 4.937 2.301 7.545 -0.5198 -0.4056 0.6032 + 1579TIP3 H159360 4.995 2.229 7.519 -0.0438 -0.0532 0.6664 + 1579TIP3 H259361 4.851 2.275 7.514 -0.5157 -1.3853 1.3471 + 1580TIP3 OH259362 2.941 1.723 13.898 0.0366 -0.7518 0.0179 + 1580TIP3 H159363 2.922 1.814 13.919 3.5306 1.1353 -3.6084 + 1580TIP3 H259364 3.019 1.702 13.951 0.9120 -0.5845 -1.1652 + 1581TIP3 OH259365 7.650 10.687 7.839 0.8118 -0.4175 -0.7359 + 1581TIP3 H159366 7.642 10.776 7.805 0.3949 -0.4160 -0.6445 + 1581TIP3 H259367 7.719 10.692 7.905 -0.5534 0.2859 0.7152 + 1582TIP3 OH259368 7.938 6.195 8.759 0.0936 0.4000 0.3096 + 1582TIP3 H159369 7.958 6.250 8.834 -0.2976 -1.1255 1.6001 + 1582TIP3 H259370 8.017 6.141 8.748 0.1656 0.6483 -0.4170 + 1583TIP3 OH259371 10.235 6.375 9.003 -0.5353 0.5972 0.6462 + 1583TIP3 H159372 10.249 6.459 9.045 0.6656 0.0044 1.4777 + 1583TIP3 H259373 10.317 6.328 9.015 -0.0140 0.4438 -2.5362 + 1584TIP3 OH259374 11.059 5.600 14.179 0.0644 0.2590 -0.4961 + 1584TIP3 H159375 11.106 5.518 14.165 1.3667 1.0721 -1.1203 + 1584TIP3 H259376 11.126 5.661 14.210 -0.7537 1.2511 -0.6092 + 1585TIP3 OH259377 11.435 0.481 10.075 -0.1425 0.1440 0.0001 + 1585TIP3 H159378 11.382 0.506 10.151 -0.7503 -1.0848 0.0068 + 1585TIP3 H259379 11.520 0.458 10.113 -0.5189 -0.7055 0.3530 + 1586TIP3 OH259380 8.361 1.453 13.212 0.8432 0.2851 -0.0530 + 1586TIP3 H159381 8.329 1.424 13.127 1.1767 -0.1370 -0.0361 + 1586TIP3 H259382 8.454 1.471 13.198 0.7518 0.8787 0.0564 + 1587TIP3 OH259383 9.657 9.861 12.386 -0.7857 -0.0112 0.1802 + 1587TIP3 H159384 9.660 9.772 12.420 -2.2707 0.0958 0.6644 + 1587TIP3 H259385 9.564 9.885 12.390 -0.3878 1.6268 0.2341 + 1588TIP3 OH259386 7.110 4.859 12.599 -0.0547 -0.0865 0.1834 + 1588TIP3 H159387 7.118 4.765 12.613 -0.6246 -0.3609 -1.1656 + 1588TIP3 H259388 7.069 4.867 12.513 -1.0033 1.3869 0.7393 + 1589TIP3 OH259389 8.681 5.492 12.705 0.1041 0.3339 0.0256 + 1589TIP3 H159390 8.742 5.475 12.633 0.3229 0.0525 0.2741 + 1589TIP3 H259391 8.599 5.516 12.662 0.3498 0.5724 -0.3130 + 1590TIP3 OH259392 3.302 5.684 13.658 -0.0524 -0.2960 -0.1363 + 1590TIP3 H159393 3.333 5.741 13.588 0.2001 0.1764 0.3483 + 1590TIP3 H259394 3.237 5.627 13.616 -1.7692 1.6272 -0.2882 + 1591TIP3 OH259395 2.108 6.913 11.012 -0.3428 0.2233 0.1090 + 1591TIP3 H159396 2.081 6.830 10.973 0.2873 -0.1220 0.3940 + 1591TIP3 H259397 2.200 6.901 11.033 -0.7481 0.2250 2.0894 + 1592TIP3 OH259398 4.295 5.515 12.217 -0.3582 0.3674 0.0002 + 1592TIP3 H159399 4.200 5.523 12.214 -0.4089 1.7119 2.4809 + 1592TIP3 H259400 4.311 5.421 12.227 -1.4008 0.1523 -0.1908 + 1593TIP3 OH259401 7.320 10.200 8.712 0.5866 0.0229 -0.7495 + 1593TIP3 H159402 7.227 10.224 8.713 0.1482 -1.5677 -0.4400 + 1593TIP3 H259403 7.340 10.187 8.619 0.6389 0.7913 -0.8562 + 1594TIP3 OH259404 10.234 1.206 7.975 -0.3799 0.3879 -0.0800 + 1594TIP3 H159405 10.184 1.268 8.029 0.1087 1.3341 -0.6787 + 1594TIP3 H259406 10.325 1.223 7.997 -0.2645 -0.8692 0.5134 + 1595TIP3 OH259407 10.965 8.197 8.960 -0.5468 -0.0779 0.3695 + 1595TIP3 H159408 11.014 8.261 9.012 -1.0895 0.0199 0.7659 + 1595TIP3 H259409 10.874 8.209 8.987 -0.9858 0.6631 -1.3318 + 1596TIP3 OH259410 5.359 11.365 8.577 0.1178 -0.5914 -0.2475 + 1596TIP3 H159411 5.452 11.350 8.559 0.6714 -0.2252 1.9995 + 1596TIP3 H259412 5.317 11.281 8.558 0.8535 -0.7191 -1.4406 + 1597TIP3 OH259413 8.232 6.536 11.875 0.0247 -0.8050 -0.3877 + 1597TIP3 H159414 8.277 6.452 11.874 -0.5017 -1.1263 0.9878 + 1597TIP3 H259415 8.302 6.601 11.884 0.3252 -1.2084 0.2305 + 1598TIP3 OH259416 9.407 11.385 11.258 -0.5076 0.9818 -0.6296 + 1598TIP3 H159417 9.389 11.339 11.176 1.4098 1.6451 -1.4915 + 1598TIP3 H259418 9.435 11.316 11.319 -1.7736 0.5106 -0.5620 + 1599TIP3 OH259419 0.503 5.375 10.320 -0.2848 0.3104 -0.1831 + 1599TIP3 H159420 0.442 5.336 10.257 -0.2025 0.7929 -0.5671 + 1599TIP3 H259421 0.456 5.451 10.355 -1.4214 -1.3850 2.3319 + 1600TIP3 OH259422 10.641 10.408 8.256 -0.1850 0.1693 0.0470 + 1600TIP3 H159423 10.598 10.325 8.235 -1.3215 0.2394 1.8509 + 1600TIP3 H259424 10.707 10.385 8.321 0.7996 0.4404 -0.8279 + 1601TIP3 OH259425 10.206 6.543 11.933 -0.3013 0.2498 -0.0140 + 1601TIP3 H159426 10.291 6.558 11.975 -0.3690 -0.0278 0.2260 + 1601TIP3 H259427 10.228 6.517 11.844 -0.1549 0.8027 -0.1426 + 1602TIP3 OH259428 7.174 7.465 10.001 0.6186 -0.0044 -0.2860 + 1602TIP3 H159429 7.079 7.451 10.005 0.5980 0.2717 0.3986 + 1602TIP3 H259430 7.183 7.554 9.965 0.6694 -0.6074 -1.8193 + 1603TIP3 OH259431 5.553 11.549 12.557 0.5670 -0.2079 0.6116 + 1603TIP3 H159432 5.524 11.506 12.638 -1.1700 -0.7711 -0.2543 + 1603TIP3 H259433 5.527 11.489 12.487 0.9136 0.8220 -0.4438 + 1604TIP3 OH259434 5.995 7.892 12.394 0.6531 0.1043 0.6253 + 1604TIP3 H159435 6.073 7.935 12.358 0.4949 -0.8786 -0.9811 + 1604TIP3 H259436 6.001 7.802 12.362 -2.3445 0.5549 -1.5721 + 1605TIP3 OH259437 11.282 1.186 12.998 0.1888 -0.2816 -0.4532 + 1605TIP3 H159438 11.244 1.146 12.919 -0.8941 -0.3973 0.1026 + 1605TIP3 H259439 11.270 1.119 13.066 0.1767 0.2109 0.0338 + 1606TIP3 OH259440 11.371 4.998 12.185 0.0468 -0.3124 0.1536 + 1606TIP3 H159441 11.403 4.952 12.263 -0.9372 -0.2218 0.6287 + 1606TIP3 H259442 11.398 4.942 12.112 0.3674 -0.7593 0.6038 + 1607TIP3 OH259443 5.763 9.292 11.643 0.3211 -0.2111 -0.3765 + 1607TIP3 H159444 5.779 9.270 11.551 -0.8768 -1.3564 -0.3402 + 1607TIP3 H259445 5.750 9.387 11.643 0.1494 -0.2203 -1.4181 + 1608TIP3 OH259446 5.794 4.005 7.786 0.0156 -0.3588 0.5476 + 1608TIP3 H159447 5.810 3.937 7.852 0.0141 0.2271 1.1659 + 1608TIP3 H259448 5.714 3.977 7.742 1.0215 -1.7204 -0.4818 + 1609TIP3 OH259449 7.869 6.156 10.209 0.1431 -0.1278 0.0627 + 1609TIP3 H159450 7.887 6.200 10.292 0.9558 0.0433 -0.1967 + 1609TIP3 H259451 7.879 6.063 10.230 2.5522 -0.0305 -0.2962 + 1610TIP3 OH259452 1.032 6.815 7.289 0.3476 -0.1080 0.1499 + 1610TIP3 H159453 0.959 6.867 7.324 0.6255 -0.0074 0.5880 + 1610TIP3 H259454 1.012 6.725 7.316 -0.6327 -0.4061 -1.4334 + 1611TIP3 OH259455 8.360 1.912 8.753 -0.5446 -0.0474 -1.1575 + 1611TIP3 H159456 8.355 1.984 8.816 -0.4215 -0.4857 -0.6450 + 1611TIP3 H259457 8.301 1.938 8.682 -1.6110 -0.1040 -0.3017 + 1612TIP3 OH259458 8.237 10.941 8.951 0.1241 0.1533 0.0665 + 1612TIP3 H159459 8.317 10.955 8.900 0.0021 1.0809 0.1062 + 1612TIP3 H259460 8.213 10.850 8.935 0.7691 0.0864 -0.5466 + 1613TIP3 OH259461 4.362 8.938 8.190 -0.4207 0.6904 -0.0554 + 1613TIP3 H159462 4.394 8.860 8.236 1.0735 1.2894 -0.0297 + 1613TIP3 H259463 4.306 8.982 8.255 -1.4898 -0.4462 -0.1535 + 1614TIP3 OH259464 8.509 9.105 8.539 -0.3378 0.2047 0.1335 + 1614TIP3 H159465 8.544 9.100 8.628 -1.2215 0.1871 0.4948 + 1614TIP3 H259466 8.492 9.199 8.526 1.3003 0.4176 -0.6344 + 1615TIP3 OH259467 5.651 2.732 11.965 0.5270 -0.4193 0.4147 + 1615TIP3 H159468 5.564 2.770 11.978 -0.1100 -1.5505 -0.2909 + 1615TIP3 H259469 5.708 2.780 12.024 -0.7445 -0.1955 1.5014 + 1616TIP3 OH259470 5.076 9.803 10.079 -0.0603 0.1296 0.5578 + 1616TIP3 H159471 5.020 9.730 10.105 -2.7674 0.8677 -2.6116 + 1616TIP3 H259472 5.016 9.877 10.067 2.0408 1.8456 -0.0282 + 1617TIP3 OH259473 4.918 2.398 11.389 0.1648 0.0472 -0.2745 + 1617TIP3 H159474 4.961 2.482 11.370 -1.2692 0.7590 -0.4724 + 1617TIP3 H259475 4.979 2.353 11.448 1.2421 0.9616 -0.6623 + 1618TIP3 OH259476 0.737 0.186 8.995 -0.3319 -0.5368 -0.5144 + 1618TIP3 H159477 0.747 0.238 9.074 2.2424 -0.3915 -0.8531 + 1618TIP3 H259478 0.654 0.215 8.957 -0.4674 1.0614 0.8971 + 1619TIP3 OH259479 1.270 6.834 10.638 -0.4203 -0.1713 -0.4867 + 1619TIP3 H159480 1.277 6.921 10.677 -1.9014 -1.3189 2.6880 + 1619TIP3 H259481 1.217 6.848 10.559 0.5039 1.9344 -0.8099 + 1620TIP3 OH259482 0.076 10.008 7.465 -0.4779 0.2181 -0.3961 + 1620TIP3 H159483 0.094 9.914 7.465 -1.1348 0.0805 -1.2256 + 1620TIP3 H259484 0.160 10.049 7.485 -0.0458 -0.5282 -0.6610 + 1621TIP3 OH259485 9.246 9.216 11.623 -0.3136 -0.2937 -0.3257 + 1621TIP3 H159486 9.214 9.159 11.553 2.5347 -1.8058 -0.5340 + 1621TIP3 H259487 9.302 9.279 11.578 -1.2447 1.0003 0.2519 + 1622TIP3 OH259488 5.322 4.626 12.786 0.0534 -0.1626 0.1949 + 1622TIP3 H159489 5.258 4.690 12.817 -1.2887 -1.7027 0.7945 + 1622TIP3 H259490 5.292 4.604 12.697 -0.7456 -1.4298 0.7484 + 1623TIP3 OH259491 5.818 2.052 8.454 0.2252 -0.4531 0.2354 + 1623TIP3 H159492 5.803 2.134 8.500 0.1094 1.3997 -2.8038 + 1623TIP3 H259493 5.911 2.055 8.429 0.1444 -1.1033 -0.1860 + 1624TIP3 OH259494 8.865 10.467 13.750 0.3771 -1.2182 -0.4352 + 1624TIP3 H159495 8.942 10.504 13.708 -0.4530 -0.9829 -1.8355 + 1624TIP3 H259496 8.791 10.504 13.701 -0.5400 -3.3172 -0.7637 + 1625TIP3 OH259497 11.221 6.761 9.746 -0.3899 -0.2803 -0.3574 + 1625TIP3 H159498 11.143 6.733 9.698 -0.7022 0.4574 -0.3033 + 1625TIP3 H259499 11.188 6.826 9.808 -0.2910 -2.4930 2.1463 + 1626TIP3 OH259500 6.485 0.429 7.597 -0.9764 -0.9210 0.4450 + 1626TIP3 H159501 6.485 0.371 7.521 1.6827 -1.1071 0.4913 + 1626TIP3 H259502 6.516 0.513 7.564 1.3228 -1.3039 1.4316 + 1627TIP3 OH259503 6.203 10.445 12.974 0.7202 0.3741 0.2490 + 1627TIP3 H159504 6.232 10.423 13.062 1.0961 2.1101 0.6002 + 1627TIP3 H259505 6.281 10.436 12.919 0.4017 -1.0529 0.0138 + 1628TIP3 OH259506 0.519 4.469 9.111 -0.1340 -0.2613 0.1714 + 1628TIP3 H159507 0.522 4.443 9.019 1.4771 0.5398 -0.0324 + 1628TIP3 H259508 0.587 4.536 9.120 -1.9159 1.5121 1.3968 + 1629TIP3 OH259509 11.421 1.661 10.189 -0.1767 0.2395 0.2934 + 1629TIP3 H159510 11.349 1.673 10.250 -1.0157 0.3867 -0.6959 + 1629TIP3 H259511 11.472 1.741 10.196 0.4124 -0.2187 1.6356 + 1630TIP3 OH259512 1.739 1.075 12.719 -0.3202 -0.1928 0.0134 + 1630TIP3 H159513 1.734 1.169 12.739 -2.2254 -0.0188 -1.0980 + 1630TIP3 H259514 1.659 1.056 12.671 1.0751 -1.9388 -1.7871 + 1631TIP3 OH259515 6.992 2.913 7.979 -0.2079 -0.3148 0.0654 + 1631TIP3 H159516 7.021 2.930 8.068 -2.3194 -2.1971 1.2226 + 1631TIP3 H259517 6.915 2.968 7.967 1.2697 1.5615 -1.4680 + 1632TIP3 OH259518 4.153 6.387 10.602 0.4107 -0.3006 0.3400 + 1632TIP3 H159519 4.168 6.373 10.508 0.7243 3.2839 -0.2772 + 1632TIP3 H259520 4.228 6.345 10.644 -0.2730 -2.9213 -0.8382 + 1633TIP3 OH259521 10.611 9.352 10.865 -0.2471 0.0423 0.5664 + 1633TIP3 H159522 10.595 9.403 10.785 -2.9891 -0.2114 0.8622 + 1633TIP3 H259523 10.607 9.416 10.936 -0.6434 -0.1396 0.7101 + 1634TIP3 OH259524 5.239 8.776 10.180 -0.7204 0.2841 -0.2682 + 1634TIP3 H159525 5.268 8.814 10.262 -0.3629 0.8453 -0.6504 + 1634TIP3 H259526 5.226 8.851 10.122 1.3498 -0.2394 -1.4773 + 1635TIP3 OH259527 9.090 10.303 7.681 0.1108 0.4558 0.3032 + 1635TIP3 H159528 8.999 10.334 7.681 0.2860 0.9792 0.4367 + 1635TIP3 H259529 9.084 10.211 7.658 -0.4959 0.3762 0.7610 + 1636TIP3 OH259530 6.354 10.106 8.764 -0.1038 0.4587 -0.0330 + 1636TIP3 H159531 6.288 10.165 8.727 1.0932 0.2760 -2.6897 + 1636TIP3 H259532 6.312 10.020 8.766 -0.5524 0.6772 0.1153 + 1637TIP3 OH259533 6.193 0.678 9.828 0.0615 0.5213 -0.7501 + 1637TIP3 H159534 6.229 0.757 9.789 1.7063 -0.4571 -1.3195 + 1637TIP3 H259535 6.237 0.671 9.913 1.1884 -0.6071 -1.3882 + 1638TIP3 OH259536 0.787 9.601 9.354 0.1308 -0.7650 -0.0148 + 1638TIP3 H159537 0.711 9.546 9.370 0.5655 -2.5405 -3.1866 + 1638TIP3 H259538 0.857 9.561 9.405 -0.5265 -0.3906 1.2299 + 1639TIP3 OH259539 8.272 7.100 10.592 -0.1864 -0.0631 0.0577 + 1639TIP3 H159540 8.226 7.104 10.509 0.1188 1.1389 -0.0627 + 1639TIP3 H259541 8.203 7.103 10.658 -0.3622 0.2023 -0.1395 + 1640TIP3 OH259542 10.634 10.151 13.646 0.0750 -0.2277 -0.1200 + 1640TIP3 H159543 10.674 10.232 13.615 0.4202 0.1906 1.3492 + 1640TIP3 H259544 10.686 10.082 13.604 1.8661 0.3104 1.0691 + 1641TIP3 OH259545 4.031 6.133 13.439 -0.2569 -0.3658 -0.6429 + 1641TIP3 H159546 4.045 6.040 13.456 0.3741 -0.2068 -0.2343 + 1641TIP3 H259547 4.120 6.170 13.436 -0.5143 0.6387 1.6693 + 1642TIP3 OH259548 10.263 0.867 11.599 0.1258 0.4759 0.5470 + 1642TIP3 H159549 10.211 0.860 11.679 -0.2638 -0.0068 0.2614 + 1642TIP3 H259550 10.205 0.911 11.537 0.7111 1.5718 0.7588 + 1643TIP3 OH259551 7.105 1.149 11.165 0.0357 -0.2005 0.0076 + 1643TIP3 H159552 7.138 1.235 11.189 -0.1736 -0.1862 0.2536 + 1643TIP3 H259553 7.098 1.102 11.248 0.4037 -0.5465 -0.1530 + 1644TIP3 OH259554 6.010 8.965 11.443 0.1031 0.5883 -0.2234 + 1644TIP3 H159555 6.040 8.877 11.424 0.9072 1.0608 -1.2160 + 1644TIP3 H259556 6.089 9.015 11.463 0.0327 1.7910 -2.6427 + 1645TIP3 OH259557 11.014 1.875 11.794 -0.0539 -0.7996 -0.1958 + 1645TIP3 H159558 11.003 1.927 11.874 -0.2746 -2.3725 0.8515 + 1645TIP3 H259559 10.990 1.786 11.821 0.2867 -1.4386 -1.9221 + 1646TIP3 OH259560 6.641 9.462 6.686 0.0928 0.1088 0.1344 + 1646TIP3 H159561 6.737 9.464 6.686 0.1663 -0.8647 1.8621 + 1646TIP3 H259562 6.615 9.549 6.655 1.5297 0.3304 -0.5087 + 1647TIP3 OH259563 0.360 0.096 11.663 -0.0963 0.2917 0.0404 + 1647TIP3 H159564 0.361 0.187 11.635 -2.3237 0.0143 -1.1607 + 1647TIP3 H259565 0.280 0.060 11.625 1.1735 -2.4230 -0.2614 + 1648TIP3 OH259566 6.460 9.459 9.784 0.0283 0.1645 0.4705 + 1648TIP3 H159567 6.397 9.531 9.787 -0.8817 -0.5381 -0.8268 + 1648TIP3 H259568 6.409 9.382 9.809 0.4239 -0.3768 -0.3476 + 1649TIP3 OH259569 6.718 0.647 14.256 0.6407 -0.5437 -0.3518 + 1649TIP3 H159570 6.802 0.630 14.299 -0.5748 -1.0090 2.0210 + 1649TIP3 H259571 6.722 0.739 14.230 0.9853 0.1699 2.0508 + 1650TIP3 OH259572 9.064 9.654 7.687 0.0120 -0.7421 0.4360 + 1650TIP3 H159573 9.060 9.696 7.773 0.9105 -1.6369 0.9289 + 1650TIP3 H259574 9.043 9.562 7.703 0.2779 -0.9423 -0.2804 + 1651TIP3 OH259575 9.344 9.902 7.005 -0.2115 -0.4161 -0.4476 + 1651TIP3 H159576 9.368 9.824 7.055 -0.1368 0.2661 0.6048 + 1651TIP3 H259577 9.395 9.973 7.045 -1.2610 0.4131 -0.5221 + 1652TIP3 OH259578 9.466 1.956 10.790 -0.3173 0.8223 0.8182 + 1652TIP3 H159579 9.491 1.972 10.881 0.4368 2.6564 0.3244 + 1652TIP3 H259580 9.481 1.862 10.778 1.7586 0.9366 1.9620 + 1653TIP3 OH259581 2.346 8.953 13.655 -0.3409 0.3761 0.1408 + 1653TIP3 H159582 2.423 8.898 13.644 -0.7863 0.0279 -1.6379 + 1653TIP3 H259583 2.381 9.040 13.674 0.4970 0.2440 -0.7421 + 1654TIP3 OH259584 7.097 11.012 9.537 -0.4349 0.2653 -0.2988 + 1654TIP3 H159585 7.078 11.105 9.535 0.8159 0.5281 -1.2070 + 1654TIP3 H259586 7.113 10.993 9.630 -0.2571 1.0521 -0.1597 + 1655TIP3 OH259587 2.751 1.518 9.670 0.1272 0.1377 -1.1936 + 1655TIP3 H159588 2.811 1.457 9.713 -0.8090 -0.1933 -0.3194 + 1655TIP3 H259589 2.807 1.590 9.640 0.8608 0.2016 0.2697 + 1656TIP3 OH259590 0.224 10.643 10.377 -0.1176 -0.9552 -0.0513 + 1656TIP3 H159591 0.195 10.731 10.399 -0.2928 -1.4386 1.7746 + 1656TIP3 H259592 0.206 10.635 10.283 0.7469 1.2350 -0.4533 + 1657TIP3 OH259593 3.399 10.774 11.325 0.5750 0.2353 0.5669 + 1657TIP3 H159594 3.376 10.797 11.235 0.7823 -0.5206 0.3137 + 1657TIP3 H259595 3.317 10.741 11.362 0.5679 0.2295 0.5470 + 1658TIP3 OH259596 4.314 6.385 13.285 0.0416 0.1309 0.6704 + 1658TIP3 H159597 4.277 6.456 13.338 0.1316 1.3821 -0.8843 + 1658TIP3 H259598 4.405 6.380 13.312 0.5017 1.8414 -0.4213 + 1659TIP3 OH259599 10.244 3.438 7.949 0.1504 0.7142 -0.2379 + 1659TIP3 H159600 10.313 3.400 7.895 2.0180 3.0500 0.3698 + 1659TIP3 H259601 10.165 3.389 7.924 2.2894 -3.7193 0.7264 + 1660TIP3 OH259602 9.946 10.167 9.508 0.8717 -0.3088 -0.2668 + 1660TIP3 H159603 9.986 10.170 9.421 -0.0187 1.6917 -0.6459 + 1660TIP3 H259604 9.901 10.082 9.511 0.6198 -0.2579 -1.8762 + 1661TIP3 OH259605 9.937 9.734 9.367 0.1268 0.1873 0.6432 + 1661TIP3 H159606 10.026 9.766 9.383 0.5662 -1.0156 0.7529 + 1661TIP3 H259607 9.931 9.729 9.271 1.2812 -2.5033 0.6233 + 1662TIP3 OH259608 0.475 2.483 9.932 0.7455 -0.3449 0.2267 + 1662TIP3 H159609 0.430 2.540 9.994 1.7145 2.2720 -1.2599 + 1662TIP3 H259610 0.513 2.413 9.985 -0.4306 0.4497 2.2042 + 1663TIP3 OH259611 8.914 3.048 9.534 -0.3886 0.1726 0.4624 + 1663TIP3 H159612 8.927 2.972 9.478 -4.7389 0.5438 -1.4115 + 1663TIP3 H259613 8.969 3.117 9.496 -0.3000 -0.6461 -0.9238 + 1664TIP3 OH259614 4.507 9.009 10.222 -0.3254 -0.4851 -0.8010 + 1664TIP3 H159615 4.413 8.999 10.237 -1.0041 3.7096 -1.0779 + 1664TIP3 H259616 4.522 8.966 10.139 -2.0753 -0.9436 -0.9316 + 1665TIP3 OH259617 9.981 9.997 11.976 -0.4083 0.3453 -0.0471 + 1665TIP3 H159618 10.014 10.086 11.968 -0.1908 0.2531 -0.1754 + 1665TIP3 H259619 9.907 10.004 12.037 -0.3080 0.5893 0.0453 + 1666TIP3 OH259620 3.085 7.195 9.066 0.3289 -0.4255 -0.1013 + 1666TIP3 H159621 3.128 7.138 9.129 -1.6152 -0.4113 1.3149 + 1666TIP3 H259622 3.032 7.135 9.012 0.0403 -0.1806 -0.0899 + 1667TIP3 OH259623 5.373 6.560 10.984 0.3521 -0.3428 0.0406 + 1667TIP3 H159624 5.417 6.552 10.899 2.2000 -1.0741 0.9903 + 1667TIP3 H259625 5.363 6.654 10.997 1.8913 -0.1234 -0.1487 + 1668TIP3 OH259626 0.267 10.255 13.249 0.0513 0.0445 -0.0820 + 1668TIP3 H159627 0.357 10.280 13.270 -0.3373 -0.2040 2.1468 + 1668TIP3 H259628 0.213 10.315 13.300 -1.0403 -0.2684 -0.8322 + 1669TIP3 OH259629 3.294 2.448 9.996 0.3993 0.4845 0.1348 + 1669TIP3 H159630 3.279 2.400 9.915 0.2008 2.9151 -1.3699 + 1669TIP3 H259631 3.207 2.454 10.036 0.4698 -0.5843 0.4795 + 1670TIP3 OH259632 8.538 10.622 13.974 -0.5520 -0.3526 -0.1846 + 1670TIP3 H159633 8.580 10.651 13.893 -0.1225 -1.0639 -0.2244 + 1670TIP3 H259634 8.465 10.566 13.945 0.4568 -1.7771 -0.0885 + 1671TIP3 OH259635 8.046 0.493 11.832 0.2323 0.1603 0.1852 + 1671TIP3 H159636 8.015 0.413 11.874 1.2087 -0.8423 -0.9046 + 1671TIP3 H259637 8.067 0.466 11.742 -2.1701 2.2767 -1.1309 + 1672TIP3 OH259638 7.429 2.801 13.620 0.1236 -0.6083 -0.4336 + 1672TIP3 H159639 7.419 2.713 13.584 2.8656 -0.6900 -1.2097 + 1672TIP3 H259640 7.523 2.816 13.621 -0.1536 1.5645 1.6075 + 1673TIP3 OH259641 9.869 11.364 10.556 -0.9969 -0.0401 0.4487 + 1673TIP3 H159642 9.800 11.428 10.570 0.4436 2.1713 -1.5845 + 1673TIP3 H259643 9.833 11.303 10.491 -1.0946 1.1288 -0.6454 + 1674TIP3 OH259644 0.131 1.596 11.027 0.4250 -0.2336 0.3438 + 1674TIP3 H159645 0.139 1.507 11.062 -2.3274 -0.9359 -0.6249 + 1674TIP3 H259646 0.056 1.592 10.968 -2.3592 3.5567 3.1337 + 1675TIP3 OH259647 4.657 1.633 13.346 0.1795 -0.4942 0.3678 + 1675TIP3 H159648 4.742 1.659 13.380 0.3590 1.0964 -1.1390 + 1675TIP3 H259649 4.597 1.700 13.380 0.0595 0.0677 -0.9144 + 1676TIP3 OH259650 3.438 6.139 11.306 0.0150 0.3070 -0.1309 + 1676TIP3 H159651 3.361 6.084 11.292 -0.5909 1.4144 -1.3105 + 1676TIP3 H259652 3.511 6.085 11.273 -0.6110 0.2956 -1.5746 + 1677TIP3 OH259653 10.054 8.557 11.454 0.3463 -0.5269 0.0991 + 1677TIP3 H159654 9.989 8.624 11.431 0.8065 0.1599 0.7478 + 1677TIP3 H259655 10.042 8.543 11.548 1.4967 0.0253 0.3454 + 1678TIP3 OH259656 0.592 6.926 11.729 -0.2251 0.0123 0.1742 + 1678TIP3 H159657 0.553 6.883 11.653 -0.8956 -0.1732 0.6085 + 1678TIP3 H259658 0.660 6.983 11.693 2.3575 -3.0803 -0.3017 + 1679TIP3 OH259659 11.134 6.893 14.832 -0.3180 0.5368 0.0035 + 1679TIP3 H159660 11.051 6.915 14.874 0.4849 -3.0059 4.1709 + 1679TIP3 H259661 11.121 6.805 14.797 2.0181 -1.0083 2.5794 + 1680TIP3 OH259662 7.223 4.268 14.802 -0.2129 0.2909 0.0846 + 1680TIP3 H159663 7.251 4.256 14.711 -3.0381 -0.4411 -0.8002 + 1680TIP3 H259664 7.199 4.361 14.807 0.1996 0.3945 0.1739 + 1681TIP3 OH259665 1.215 8.091 9.817 -0.5327 -0.1797 -0.1843 + 1681TIP3 H159666 1.251 8.113 9.731 -0.3730 1.0362 0.1762 + 1681TIP3 H259667 1.175 8.172 9.848 -1.4297 -0.8519 0.4886 + 1682TIP3 OH259668 0.275 8.291 9.453 0.0003 -0.2607 -0.1885 + 1682TIP3 H159669 0.205 8.274 9.515 1.5972 -0.9044 1.5354 + 1682TIP3 H259670 0.333 8.215 9.460 0.2144 -0.4107 -2.5816 + 1683TIP3 OH259671 1.014 7.958 13.046 0.1299 -0.4884 0.5454 + 1683TIP3 H159672 1.027 8.053 13.039 -1.4962 -0.3181 -0.9263 + 1683TIP3 H259673 1.018 7.926 12.956 -2.7855 -1.2590 0.5877 + 1684TIP3 OH259674 3.125 7.808 14.552 0.1153 0.3966 -0.1345 + 1684TIP3 H159675 3.129 7.893 14.596 -0.8714 0.1396 0.4769 + 1684TIP3 H259676 3.139 7.828 14.460 -0.2785 1.2468 -0.0236 + 1685TIP3 OH259677 2.923 0.061 11.357 0.4168 -0.3939 0.3124 + 1685TIP3 H159678 2.901 -0.014 11.412 2.5732 -0.7787 0.7683 + 1685TIP3 H259679 2.904 0.137 11.411 0.6303 -0.7058 0.8406 + 1686TIP3 OH259680 6.484 4.417 10.236 -0.3342 -0.0907 -0.4684 + 1686TIP3 H159681 6.411 4.469 10.268 0.7932 1.4349 -0.2960 + 1686TIP3 H259682 6.518 4.373 10.314 0.2952 0.9518 -0.1357 + 1687TIP3 OH259683 4.736 1.707 7.106 -0.0969 -0.0361 -0.7613 + 1687TIP3 H159684 4.648 1.734 7.133 0.0910 0.7152 -0.8736 + 1687TIP3 H259685 4.787 1.788 7.106 1.3048 -0.7774 1.9037 + 1688TIP3 OH259686 7.393 4.920 12.559 -0.4049 -0.4305 -0.7930 + 1688TIP3 H159687 7.425 4.844 12.511 -0.8412 -0.9298 -0.3094 + 1688TIP3 H259688 7.301 4.901 12.577 -1.1297 1.1789 -2.5277 + 1689TIP3 OH259689 8.989 8.782 10.874 -0.6484 0.0809 -0.5921 + 1689TIP3 H159690 8.951 8.765 10.960 -4.2729 -0.9489 -2.1930 + 1689TIP3 H259691 9.010 8.696 10.840 1.4615 0.5301 -0.5220 + 1690TIP3 OH259692 9.512 3.063 8.073 -0.1627 -0.4595 0.4274 + 1690TIP3 H159693 9.505 3.037 8.165 0.7449 0.4249 0.7576 + 1690TIP3 H259694 9.577 3.002 8.037 -0.0648 -0.4131 0.5234 + 1691TIP3 OH259695 11.081 1.697 7.848 0.9711 0.3654 -0.1757 + 1691TIP3 H159696 11.018 1.750 7.799 -0.4345 -1.2193 -0.1823 + 1691TIP3 H259697 11.093 1.618 7.794 0.5918 -0.7106 1.2580 + 1692TIP3 OH259698 9.507 11.112 12.994 0.4918 -0.0048 0.0976 + 1692TIP3 H159699 9.464 11.029 13.016 -2.1339 0.8694 -1.3763 + 1692TIP3 H259700 9.526 11.104 12.900 -0.4523 1.3025 -0.2310 + 1693TIP3 OH259701 9.737 0.160 10.495 -0.1768 0.1172 -0.2628 + 1693TIP3 H159702 9.706 0.077 10.458 -0.2847 1.2885 -3.0471 + 1693TIP3 H259703 9.660 0.216 10.494 0.6343 1.2826 -1.7829 + 1694TIP3 OH259704 1.727 7.481 9.016 -0.1051 -0.5178 -0.0409 + 1694TIP3 H159705 1.773 7.502 8.934 -0.1613 -0.1520 0.0217 + 1694TIP3 H259706 1.782 7.519 9.085 -0.6478 0.1913 0.0149 + 1695TIP3 OH259707 9.226 0.653 9.219 -0.5763 -0.8108 0.3599 + 1695TIP3 H159708 9.166 0.714 9.175 -1.8210 -2.9534 -1.1296 + 1695TIP3 H259709 9.188 0.642 9.307 -1.4616 -0.8908 -0.0191 + 1696TIP3 OH259710 7.017 0.896 8.992 0.3266 -0.1057 0.5135 + 1696TIP3 H159711 6.974 0.893 9.078 -2.2968 -4.0001 -0.6901 + 1696TIP3 H259712 6.952 0.937 8.935 0.5698 -0.8040 -0.2720 + 1697TIP3 OH259713 7.078 0.572 7.950 0.1920 -0.4073 -0.0634 + 1697TIP3 H159714 7.049 0.577 8.041 0.4795 1.8784 -0.0434 + 1697TIP3 H259715 7.172 0.589 7.954 -0.0346 1.1694 -0.8794 + 1698TIP3 OH259716 7.695 10.573 9.086 0.3809 -0.3837 0.0307 + 1698TIP3 H159717 7.742 10.504 9.134 0.3984 0.2045 0.8667 + 1698TIP3 H259718 7.603 10.561 9.111 0.0197 -1.5287 -1.5930 + 1699TIP3 OH259719 5.163 8.222 10.435 -0.1905 0.0224 0.0825 + 1699TIP3 H159720 5.112 8.248 10.359 -0.4803 0.8682 0.5523 + 1699TIP3 H259721 5.239 8.280 10.435 2.6464 -3.2503 -2.4531 + 1700TIP3 OH259722 10.505 0.253 11.703 0.0086 0.2846 -0.2030 + 1700TIP3 H159723 10.499 0.334 11.652 -0.0231 0.8686 0.7167 + 1700TIP3 H259724 10.421 0.245 11.747 0.1042 -0.1167 -0.0856 + 1701TIP3 OH259725 10.651 6.257 13.358 -0.3315 -0.4508 0.2583 + 1701TIP3 H159726 10.667 6.213 13.275 3.3685 1.4356 -0.2689 + 1701TIP3 H259727 10.630 6.347 13.334 -2.7473 -0.6468 1.3908 + 1702TIP3 OH259728 4.499 7.211 10.722 -0.3561 -0.4474 0.3425 + 1702TIP3 H159729 4.496 7.249 10.810 -1.1286 -1.5688 0.8250 + 1702TIP3 H259730 4.589 7.180 10.712 0.0360 0.6459 0.2909 + 1703TIP3 OH259731 9.882 10.187 11.139 0.2044 0.1310 0.4315 + 1703TIP3 H159732 9.813 10.137 11.183 0.6754 -1.0468 -0.1277 + 1703TIP3 H259733 9.841 10.218 11.058 0.5213 -1.2038 -0.2653 + 1704TIP3 OH259734 4.763 7.726 9.711 -0.5806 0.0695 0.0305 + 1704TIP3 H159735 4.668 7.729 9.723 -0.5772 0.6237 -0.0681 + 1704TIP3 H259736 4.799 7.731 9.799 -0.6123 1.6296 -0.0110 + 1705TIP3 OH259737 9.428 3.336 12.973 0.4084 -0.2991 -0.3790 + 1705TIP3 H159738 9.449 3.363 13.062 -0.2697 1.6342 -0.7427 + 1705TIP3 H259739 9.424 3.418 12.923 -0.9142 -1.1638 -1.8168 + 1706TIP3 OH259740 4.874 0.846 12.761 -0.1571 0.3297 1.0297 + 1706TIP3 H159741 4.910 0.866 12.674 -0.1966 -0.5998 0.7828 + 1706TIP3 H259742 4.916 0.909 12.820 -1.4230 2.1535 0.0936 + 1707TIP3 OH259743 9.699 9.544 7.485 0.1241 -0.1358 0.7625 + 1707TIP3 H159744 9.729 9.630 7.515 -3.1145 0.6948 1.9914 + 1707TIP3 H259745 9.671 9.559 7.395 0.9034 -0.2729 0.4928 + 1708TIP3 OH259746 5.060 5.861 14.473 0.1380 -0.0776 0.5489 + 1708TIP3 H159747 5.054 5.916 14.394 1.1282 1.3941 1.4497 + 1708TIP3 H259748 5.152 5.833 14.475 0.3170 0.5493 1.5804 + 1709TIP3 OH259749 5.265 5.302 8.714 0.5411 0.5356 -0.2591 + 1709TIP3 H159750 5.351 5.343 8.721 -0.5171 2.6000 2.0235 + 1709TIP3 H259751 5.276 5.216 8.753 1.0776 1.7599 2.4744 + 1710TIP3 OH259752 0.267 6.636 10.990 -0.4372 0.3320 0.1349 + 1710TIP3 H159753 0.181 6.632 11.031 0.0010 0.9888 1.1534 + 1710TIP3 H259754 0.329 6.625 11.062 0.3486 0.6639 -0.4725 + 1711TIP3 OH259755 10.592 6.988 10.809 -0.0844 -0.0311 0.2814 + 1711TIP3 H159756 10.544 6.911 10.839 2.1726 -0.0075 4.8300 + 1711TIP3 H259757 10.545 7.062 10.848 0.7781 0.4223 0.4721 + 1712TIP3 OH259758 4.669 0.536 12.802 -0.4839 0.3930 0.4249 + 1712TIP3 H159759 4.750 0.491 12.827 -0.4997 0.3091 0.3280 + 1712TIP3 H259760 4.691 0.629 12.808 -0.4207 0.3718 0.5293 + 1713TIP3 OH259761 6.174 9.886 11.584 -0.1487 0.2078 -0.3087 + 1713TIP3 H159762 6.134 9.866 11.499 -0.2438 -1.0671 0.0271 + 1713TIP3 H259763 6.212 9.803 11.614 -1.4846 0.2376 1.6324 + 1714TIP3 OH259764 3.865 0.994 10.792 0.2931 0.0712 0.2392 + 1714TIP3 H159765 3.868 0.951 10.707 0.2595 2.7342 -1.2095 + 1714TIP3 H259766 3.776 0.976 10.824 -0.0491 -0.0946 -0.7573 + 1715TIP3 OH259767 9.951 9.063 10.936 -0.6720 -0.4028 0.3533 + 1715TIP3 H159768 9.920 9.151 10.954 0.6751 0.0430 0.6664 + 1715TIP3 H259769 9.874 9.007 10.944 -1.8395 0.9084 -1.3235 + 1716TIP3 OH259770 1.638 1.598 10.276 0.2231 0.0227 0.1220 + 1716TIP3 H159771 1.687 1.662 10.328 -1.0717 1.3452 -0.2336 + 1716TIP3 H259772 1.566 1.572 10.333 -0.1527 0.0865 -0.3233 + 1717TIP3 OH259773 1.020 1.052 12.964 0.0451 0.0932 -0.2171 + 1717TIP3 H159774 0.957 0.981 12.952 0.2232 0.1302 -1.6057 + 1717TIP3 H259775 1.094 1.011 13.007 -0.2369 -0.3501 -0.1441 + 1718TIP3 OH259776 10.963 9.539 11.717 -0.5759 -0.0958 -0.4187 + 1718TIP3 H159777 11.038 9.585 11.678 -1.4968 0.6126 -1.4258 + 1718TIP3 H259778 10.922 9.494 11.643 0.2866 -2.6152 0.5324 + 1719TIP3 OH259779 2.893 0.131 8.255 -0.3100 -0.4898 -0.1850 + 1719TIP3 H159780 2.912 0.186 8.180 0.5869 0.2026 0.5233 + 1719TIP3 H259781 2.818 0.078 8.228 0.7876 -1.1981 -2.0334 + 1720TIP3 OH259782 1.581 5.893 13.306 -0.0313 0.4242 -0.1162 + 1720TIP3 H159783 1.571 5.812 13.256 0.7536 -0.3825 1.0040 + 1720TIP3 H259784 1.495 5.936 13.299 0.0895 0.4369 -2.2676 + 1721TIP3 OH259785 4.238 6.248 11.121 0.3787 -0.2912 -0.3907 + 1721TIP3 H159786 4.308 6.231 11.185 -1.2135 -2.0005 0.9852 + 1721TIP3 H259787 4.186 6.318 11.161 0.9406 0.5810 -1.1496 + 1722TIP3 OH259788 5.002 11.500 8.346 0.0954 -0.2053 -0.0316 + 1722TIP3 H159789 4.919 11.506 8.393 -0.8412 -1.3664 -1.4437 + 1722TIP3 H259790 4.981 11.530 8.257 2.1843 3.5409 0.5501 + 1723TIP3 OH259791 5.121 1.165 10.983 0.0553 -0.3416 0.2456 + 1723TIP3 H159792 5.042 1.115 10.963 1.0842 -2.1202 0.3274 + 1723TIP3 H259793 5.191 1.116 10.940 1.1764 0.9034 0.5830 + 1724TIP3 OH259794 9.528 9.696 8.514 0.2348 -0.2834 0.5264 + 1724TIP3 H159795 9.456 9.743 8.556 -0.6764 -2.1067 1.0974 + 1724TIP3 H259796 9.581 9.662 8.586 -0.2734 -1.8249 0.2189 + 1725TIP3 OH259797 9.987 8.085 14.389 -0.4624 0.4551 0.1516 + 1725TIP3 H159798 10.052 8.054 14.326 0.3589 2.9920 -0.3667 + 1725TIP3 H259799 9.925 8.135 14.337 -0.4769 1.5463 1.1779 + 1726TIP3 OH259800 1.622 6.952 12.412 -0.1701 0.1752 0.4586 + 1726TIP3 H159801 1.634 6.857 12.411 -2.9793 -0.2815 1.2750 + 1726TIP3 H259802 1.618 6.975 12.505 0.8724 1.1895 0.2771 + 1727TIP3 OH259803 2.731 5.811 10.424 0.1159 -0.2684 -0.3916 + 1727TIP3 H159804 2.682 5.769 10.494 -1.3313 0.1226 -1.1056 + 1727TIP3 H259805 2.801 5.750 10.402 -0.5128 -1.2121 0.1665 + 1728TIP3 OH259806 1.249 4.629 11.682 0.2135 0.0933 0.2104 + 1728TIP3 H159807 1.188 4.628 11.755 -0.5097 -1.3165 -0.3872 + 1728TIP3 H259808 1.336 4.626 11.723 -0.1949 -2.8115 1.0485 + 1729TIP3 OH259809 4.536 6.228 14.272 0.6943 -0.3172 -0.0450 + 1729TIP3 H159810 4.475 6.254 14.342 0.2601 -1.9872 0.2613 + 1729TIP3 H259811 4.508 6.278 14.196 0.6931 0.9764 0.7796 + 1730TIP3 OH259812 3.807 3.994 10.621 0.0114 0.3450 -0.9653 + 1730TIP3 H159813 3.844 3.906 10.634 0.0848 0.4527 -0.4088 + 1730TIP3 H259814 3.880 4.046 10.588 0.2836 0.4742 -0.1883 + 1731TIP3 OH259815 9.219 0.918 10.668 0.2071 -0.1902 0.1063 + 1731TIP3 H159816 9.189 0.867 10.742 -1.5057 0.4453 -0.0876 + 1731TIP3 H259817 9.216 0.857 10.594 -2.3413 0.2077 -0.2297 + 1732TIP3 OH259818 7.391 6.437 14.680 -0.0958 -0.0659 -0.2996 + 1732TIP3 H159819 7.485 6.448 14.697 -0.5509 1.2262 1.6535 + 1732TIP3 H259820 7.376 6.484 14.598 1.3354 -2.3315 -1.9770 + 1733TIP3 OH259821 6.435 2.015 10.037 -0.0873 0.7948 0.0156 + 1733TIP3 H159822 6.411 1.997 9.946 -0.8634 0.5646 0.2574 + 1733TIP3 H259823 6.438 1.929 10.079 -0.3801 0.9516 0.3630 + 1734TIP3 OH259824 9.598 8.023 9.985 0.4731 -0.2346 -0.2628 + 1734TIP3 H159825 9.601 8.011 10.080 0.3088 0.9093 -0.0978 + 1734TIP3 H259826 9.524 7.969 9.956 0.0441 0.0102 0.3625 + 1735TIP3 OH259827 6.904 5.593 14.093 -0.2922 -0.5939 -0.1608 + 1735TIP3 H159828 6.971 5.562 14.153 0.5719 -1.1643 -1.3910 + 1735TIP3 H259829 6.838 5.523 14.091 0.7250 -1.5685 -1.4716 + 1736TIP3 OH259830 6.430 6.762 9.700 -0.1876 -0.1653 -0.3654 + 1736TIP3 H159831 6.378 6.753 9.620 0.2708 -0.3499 -0.6425 + 1736TIP3 H259832 6.388 6.703 9.762 -0.5672 0.0073 -0.4542 + 1737TIP3 OH259833 2.838 0.301 9.697 -0.0042 -0.2506 -0.2421 + 1737TIP3 H159834 2.910 0.321 9.756 -0.5840 2.7660 -0.3576 + 1737TIP3 H259835 2.759 0.330 9.744 -1.0309 -2.2404 -0.6419 + 1738TIP3 OH259836 2.598 9.072 14.344 -0.7447 0.1740 0.4329 + 1738TIP3 H159837 2.624 8.992 14.391 0.7474 0.7777 0.6768 + 1738TIP3 H259838 2.671 9.090 14.285 -0.5790 1.9406 1.1363 + 1739TIP3 OH259839 9.759 9.340 8.027 -0.2876 0.0805 0.2800 + 1739TIP3 H159840 9.843 9.331 8.072 -0.2157 -0.8163 -0.0189 + 1739TIP3 H259841 9.695 9.347 8.098 0.0623 1.2441 0.5127 + 1740TIP3 OH259842 1.647 10.349 8.579 0.2595 0.1153 -0.5120 + 1740TIP3 H159843 1.623 10.392 8.497 -0.2630 1.0116 0.0867 + 1740TIP3 H259844 1.656 10.421 8.642 1.8355 -0.4523 -0.0554 + 1741TIP3 OH259845 1.843 6.910 9.319 0.3841 -0.1978 0.0647 + 1741TIP3 H159846 1.909 6.918 9.251 -1.3055 -0.5932 -1.7298 + 1741TIP3 H259847 1.859 6.984 9.378 1.2550 0.8019 -1.3769 + 1742TIP3 OH259848 7.008 4.803 8.706 -0.5569 -0.0067 -0.1319 + 1742TIP3 H159849 6.981 4.718 8.740 0.6399 -0.1239 0.5776 + 1742TIP3 H259850 7.017 4.858 8.784 2.1097 -0.2424 -0.1875 + 1743TIP3 OH259851 6.412 10.368 7.487 0.0851 0.0337 0.1472 + 1743TIP3 H159852 6.432 10.388 7.395 -0.9883 0.9829 0.0975 + 1743TIP3 H259853 6.496 10.376 7.532 0.3099 1.3991 -0.4583 + 1744TIP3 OH259854 7.895 10.739 14.186 0.1990 -0.7924 0.0264 + 1744TIP3 H159855 7.937 10.763 14.103 -1.1695 0.7704 -0.2663 + 1744TIP3 H259856 7.842 10.662 14.164 0.6233 -0.9950 -0.2982 + 1745TIP3 OH259857 9.685 4.700 12.047 0.2090 0.0492 0.1607 + 1745TIP3 H159858 9.755 4.746 12.094 -0.2841 0.9992 -0.0184 + 1745TIP3 H259859 9.714 4.609 12.045 1.7045 0.5133 -0.3993 + 1746TIP3 OH259860 9.885 6.930 10.638 -0.3600 0.2412 -0.3704 + 1746TIP3 H159861 9.873 7.025 10.637 1.0064 0.4603 0.4983 + 1746TIP3 H259862 9.800 6.895 10.613 -0.8296 1.6964 -0.9279 + 1747TIP3 OH259863 2.914 1.734 9.731 0.1655 -0.6702 -0.1502 + 1747TIP3 H159864 2.854 1.809 9.729 -0.5023 -1.2070 -1.7309 + 1747TIP3 H259865 3.000 1.773 9.748 -0.2211 0.4202 -0.5865 + 1748TIP3 OH259866 3.157 6.392 8.714 0.1414 -0.4814 0.0459 + 1748TIP3 H159867 3.198 6.314 8.751 0.4542 0.0726 0.8939 + 1748TIP3 H259868 3.097 6.358 8.647 0.1668 -1.4546 0.4975 + 1749TIP3 OH259869 2.068 1.553 8.004 -0.1657 -0.2435 -0.2867 + 1749TIP3 H159870 2.034 1.472 7.967 2.2299 -0.5170 -2.1480 + 1749TIP3 H259871 2.053 1.619 7.937 2.8169 -0.4122 -1.2686 + 1750TIP3 OH259872 8.438 7.767 10.876 0.2260 -0.3641 -0.2410 + 1750TIP3 H159873 8.469 7.841 10.824 0.5028 -0.8767 -0.8107 + 1750TIP3 H259874 8.513 7.740 10.928 0.3528 -0.7331 -0.6088 + 1751TIP3 OH259875 4.112 2.348 13.979 0.5286 0.2915 0.4227 + 1751TIP3 H159876 4.173 2.339 13.906 0.2432 2.0796 -0.0770 + 1751TIP3 H259877 4.059 2.268 13.976 -1.1779 1.3562 -3.0039 + 1752TIP3 OH259878 0.464 4.180 13.410 0.1875 0.6855 0.3585 + 1752TIP3 H159879 0.478 4.087 13.428 -0.2016 0.6513 0.4825 + 1752TIP3 H259880 0.464 4.185 13.314 -0.2993 0.4786 0.3442 + 1753TIP3 OH259881 11.423 0.001 13.470 -0.7517 0.5429 0.2048 + 1753TIP3 H159882 11.484 0.056 13.519 -0.6899 0.5889 0.0784 + 1753TIP3 H259883 11.349 0.058 13.450 -1.5243 0.0878 1.6233 + 1754TIP3 OH259884 5.342 8.823 9.847 -0.5067 0.6185 -0.4929 + 1754TIP3 H159885 5.280 8.877 9.895 0.5963 1.5032 -0.0272 + 1754TIP3 H259886 5.422 8.875 9.844 0.1914 -0.4589 -1.1546 + 1755TIP3 OH259887 0.055 3.711 8.884 0.2395 -0.1259 0.9538 + 1755TIP3 H159888 0.058 3.806 8.885 0.2047 -0.1149 0.4580 + 1755TIP3 H259889 0.147 3.684 8.888 0.2872 -0.0568 0.3798 + 1756TIP3 OH259890 6.995 4.838 13.820 0.2354 0.4967 0.3934 + 1756TIP3 H159891 6.912 4.879 13.796 0.6865 1.7544 0.8895 + 1756TIP3 H259892 6.976 4.790 13.900 -0.2216 -0.0051 -0.0066 + 1757TIP3 OH259893 0.770 3.147 7.851 -0.0226 0.1513 -0.2431 + 1757TIP3 H159894 0.723 3.065 7.838 1.8785 -0.7162 -2.5153 + 1757TIP3 H259895 0.842 3.124 7.910 2.2170 -0.6923 -3.0979 + 1758TIP3 OH259896 7.863 5.021 10.000 -0.5981 0.5534 0.4512 + 1758TIP3 H159897 7.784 4.972 10.022 -1.0204 0.6681 -0.7352 + 1758TIP3 H259898 7.927 4.993 10.065 -1.2889 -0.3840 0.7549 + 1759TIP3 OH259899 5.307 5.165 9.850 -0.1225 -0.2092 -0.0504 + 1759TIP3 H159900 5.400 5.182 9.864 -0.2425 0.6321 -0.1940 + 1759TIP3 H259901 5.276 5.243 9.804 -0.7561 -0.7825 -0.6049 + 1760TIP3 OH259902 5.508 6.417 8.420 -0.0907 -0.0731 -0.1685 + 1760TIP3 H159903 5.544 6.498 8.384 1.4288 -1.0855 -1.0116 + 1760TIP3 H259904 5.477 6.369 8.344 -2.0911 0.1601 0.4168 + 1761TIP3 OH259905 6.517 3.147 7.997 0.4889 -0.1941 -0.3955 + 1761TIP3 H159906 6.447 3.094 7.959 0.9145 -0.4721 -0.8062 + 1761TIP3 H259907 6.473 3.200 8.063 0.0104 -0.8916 -0.1357 + 1762TIP3 OH259908 8.709 4.670 7.738 -0.6206 -0.2937 -0.5221 + 1762TIP3 H159909 8.729 4.734 7.669 0.1923 -0.8198 -0.7811 + 1762TIP3 H259910 8.627 4.702 7.776 0.0593 1.2321 -0.2518 + 1763TIP3 OH259911 6.107 6.924 12.562 -0.1026 0.7476 -0.0110 + 1763TIP3 H159912 6.129 6.901 12.471 -0.9718 -0.7775 0.1352 + 1763TIP3 H259913 6.024 6.880 12.579 0.8334 -0.3724 2.0343 + 1764TIP3 OH259914 10.546 7.023 10.116 -0.1719 -0.4746 0.0238 + 1764TIP3 H159915 10.512 7.076 10.189 -1.6017 -0.3266 -0.7134 + 1764TIP3 H259916 10.468 6.984 10.077 0.7646 -2.2959 -0.1129 + 1765TIP3 OH259917 4.017 3.652 8.235 -0.4894 -0.0933 0.0869 + 1765TIP3 H159918 4.040 3.732 8.282 -1.7221 -0.1626 0.8652 + 1765TIP3 H259919 4.101 3.614 8.209 0.3295 -0.6054 3.1631 + 1766TIP3 OH259920 1.595 1.059 13.760 0.0068 0.1274 -0.1005 + 1766TIP3 H159921 1.560 0.975 13.732 -4.1044 1.4603 0.3787 + 1766TIP3 H259922 1.656 1.037 13.830 0.6469 -2.4872 -1.3370 + 1767TIP3 OH259923 9.380 6.090 12.941 0.3862 0.4481 0.1096 + 1767TIP3 H159924 9.311 6.153 12.919 1.9858 2.2119 -0.2221 + 1767TIP3 H259925 9.386 6.094 13.036 -0.9045 -0.8087 0.2638 + 1768TIP3 OH259926 2.226 1.788 13.906 0.7037 0.2748 0.1795 + 1768TIP3 H159927 2.278 1.721 13.951 1.1905 1.2576 1.1363 + 1768TIP3 H259928 2.281 1.816 13.833 0.7035 -0.0187 0.0636 + 1769TIP3 OH259929 9.670 10.608 8.088 0.4035 0.1080 0.4533 + 1769TIP3 H159930 9.733 10.588 8.019 0.2857 -1.4609 0.7538 + 1769TIP3 H259931 9.585 10.607 8.045 0.4730 1.0539 0.2742 + 1770TIP3 OH259932 8.356 8.628 14.693 -0.1693 -0.6502 -0.1844 + 1770TIP3 H159933 8.383 8.659 14.606 -1.6299 0.2313 -0.3749 + 1770TIP3 H259934 8.295 8.556 14.675 1.3701 -2.1101 0.2071 + 1771TIP3 OH259935 8.019 7.873 10.732 -0.1732 -0.1948 0.5657 + 1771TIP3 H159936 8.045 7.913 10.815 -1.6662 -1.1555 1.5397 + 1771TIP3 H259937 8.097 7.826 10.703 0.3858 0.1965 1.3950 + 1772TIP3 OH259938 2.657 7.543 11.254 -0.1111 0.0299 -0.3210 + 1772TIP3 H159939 2.659 7.559 11.160 -0.8403 -0.7257 -0.4781 + 1772TIP3 H259940 2.625 7.625 11.292 0.6746 0.5069 -0.6835 + 1773TIP3 OH259941 10.272 10.820 9.774 0.1625 0.2897 0.2957 + 1773TIP3 H159942 10.338 10.887 9.794 1.9293 -1.1701 -0.3151 + 1773TIP3 H259943 10.196 10.869 9.744 0.8459 2.0795 1.3090 + 1774TIP3 OH259944 10.559 4.003 9.115 0.3107 -0.1587 -0.7300 + 1774TIP3 H159945 10.498 4.061 9.161 0.0337 -1.3105 0.4097 + 1774TIP3 H259946 10.554 3.920 9.162 1.0590 -0.9795 -2.0199 + 1775TIP3 OH259947 6.171 4.447 11.034 -0.4539 0.1918 -0.0176 + 1775TIP3 H159948 6.165 4.543 11.030 1.4660 0.3629 0.5926 + 1775TIP3 H259949 6.253 4.430 11.080 -0.6406 -1.7645 -0.3526 + 1776TIP3 OH259950 5.246 11.111 8.556 -0.3165 -0.2540 0.2392 + 1776TIP3 H159951 5.160 11.149 8.570 -0.0941 0.6425 -0.6868 + 1776TIP3 H259952 5.261 11.055 8.632 -1.4429 0.0760 0.7152 + 1777TIP3 OH259953 9.646 10.630 12.618 -0.5267 -0.2519 0.3946 + 1777TIP3 H159954 9.644 10.575 12.696 -0.5135 -1.1190 -0.1994 + 1777TIP3 H259955 9.661 10.719 12.651 1.3065 -0.8389 1.2739 + 1778TIP3 OH259956 7.911 11.192 9.271 0.6590 -0.7828 -0.2296 + 1778TIP3 H159957 7.911 11.097 9.278 -0.6190 -0.7515 0.6176 + 1778TIP3 H259958 7.937 11.223 9.358 -1.3591 -0.3924 0.2975 + 1779TIP3 OH259959 5.785 1.034 8.662 0.0925 -0.1178 0.0720 + 1779TIP3 H159960 5.779 1.118 8.708 2.7844 -0.8117 1.9203 + 1779TIP3 H259961 5.879 1.024 8.644 -0.3833 -1.9785 -1.6375 + 1780TIP3 OH259962 9.842 0.160 8.880 0.0004 0.2524 -0.1626 + 1780TIP3 H159963 9.779 0.151 8.952 -0.0615 -0.1004 -0.2614 + 1780TIP3 H259964 9.823 0.247 8.843 -1.2386 -0.3182 -0.9412 + 1781TIP3 OH259965 11.496 4.630 12.606 -0.0598 0.2755 0.1673 + 1781TIP3 H159966 11.574 4.680 12.631 -1.5276 2.4600 0.6555 + 1781TIP3 H259967 11.437 4.638 12.681 -1.8846 1.2064 -1.2693 + 1782TIP3 OH259968 10.326 3.683 11.940 -0.1557 -0.1308 -0.2169 + 1782TIP3 H159969 10.250 3.730 11.907 -0.7873 0.5557 2.0154 + 1782TIP3 H259970 10.397 3.746 11.937 -0.7510 0.7057 1.7642 + 1783TIP3 OH259971 4.303 7.829 11.102 0.0630 -0.0976 -0.2379 + 1783TIP3 H159972 4.224 7.793 11.142 -0.0392 -0.8405 -1.0899 + 1783TIP3 H259973 4.369 7.825 11.172 -0.5181 0.1088 0.3372 + 1784TIP3 OH259974 2.082 3.104 12.372 -0.1862 -0.1627 -0.1335 + 1784TIP3 H159975 2.076 3.010 12.392 0.5282 -0.4796 -1.3312 + 1784TIP3 H259976 2.175 3.124 12.381 -0.4754 0.7133 1.2196 + 1785TIP3 OH259977 5.669 3.927 8.301 0.3366 0.3564 0.1001 + 1785TIP3 H159978 5.702 4.016 8.314 1.0035 0.3051 -1.0832 + 1785TIP3 H259979 5.710 3.898 8.219 -0.8596 -0.5815 -0.1894 + 1786TIP3 OH259980 8.822 0.946 8.822 0.0433 -0.2364 -0.0540 + 1786TIP3 H159981 8.783 1.003 8.755 1.1580 1.8923 1.0003 + 1786TIP3 H259982 8.754 0.938 8.889 0.3791 1.1813 0.4959 + 1787TIP3 OH259983 10.665 3.295 15.021 0.7123 0.4370 -0.4904 + 1787TIP3 H159984 10.745 3.242 15.017 1.0703 0.9074 0.1624 + 1787TIP3 H259985 10.600 3.239 15.064 1.5040 0.9837 1.5711 + 1788TIP3 OH259986 8.787 8.272 11.568 -0.8900 0.0967 0.1966 + 1788TIP3 H159987 8.861 8.277 11.508 -0.6919 -0.4475 0.3936 + 1788TIP3 H259988 8.759 8.364 11.580 2.4322 0.9357 3.4343 + 1789TIP3 OH259989 5.153 7.391 12.940 -0.3150 0.2597 -0.0372 + 1789TIP3 H159990 5.232 7.414 12.892 -0.3171 -1.6692 -1.0787 + 1789TIP3 H259991 5.170 7.303 12.975 -1.8199 -0.0259 0.0816 + 1790TIP3 OH259992 6.949 2.711 13.364 -0.4825 0.1555 -0.0750 + 1790TIP3 H159993 6.860 2.746 13.358 -0.2620 0.7513 0.0344 + 1790TIP3 H259994 6.958 2.683 13.455 -1.6513 -2.9542 -0.7951 + 1791TIP3 OH259995 7.494 11.558 9.220 0.0616 0.2695 -0.4923 + 1791TIP3 H159996 7.559 11.488 9.225 0.1729 0.3433 -0.8827 + 1791TIP3 H259997 7.544 11.635 9.194 -0.1275 0.4078 -0.4458 + 1792TIP3 OH259998 4.225 2.122 7.708 0.3801 0.3653 0.4810 + 1792TIP3 H159999 4.200 2.077 7.789 0.0661 1.2743 0.8989 + 1792TIP3 H260000 4.242 2.051 7.646 -0.4110 -0.3267 1.0300 + 1793TIP3 OH260001 11.585 8.553 10.827 -0.2982 -0.5359 -0.2896 + 1793TIP3 H160002 11.513 8.584 10.881 -0.1107 -0.6131 0.0091 + 1793TIP3 H260003 11.543 8.518 10.749 -0.5654 -0.3312 -0.2401 + 1794TIP3 OH260004 11.101 1.130 8.743 -0.0083 -0.9296 0.0501 + 1794TIP3 H160005 11.124 1.066 8.675 -2.4329 -1.8128 -0.0616 + 1794TIP3 H260006 11.009 1.111 8.762 0.2314 0.1942 2.6418 + 1795TIP3 OH260007 10.010 0.212 9.174 0.4658 0.1213 -0.1376 + 1795TIP3 H160008 9.938 0.227 9.235 -0.6061 1.1056 -1.5672 + 1795TIP3 H260009 10.045 0.126 9.199 -1.4564 -0.5814 0.3653 + 1796TIP3 OH260010 3.801 0.387 8.894 0.5923 0.1824 0.4052 + 1796TIP3 H160011 3.881 0.369 8.944 0.7158 -0.0847 0.1113 + 1796TIP3 H260012 3.808 0.480 8.871 0.1017 0.5467 1.6565 + 1797TIP3 OH260013 9.329 10.861 13.474 -0.0490 0.0904 0.2983 + 1797TIP3 H160014 9.401 10.894 13.528 0.7183 0.6670 -1.0400 + 1797TIP3 H260015 9.263 10.931 13.476 0.4395 0.5772 -0.3729 + 1798TIP3 OH260016 10.459 2.823 10.869 -0.3406 0.5822 -0.3460 + 1798TIP3 H160017 10.465 2.907 10.915 0.6450 0.1052 0.4344 + 1798TIP3 H260018 10.374 2.787 10.896 -0.4186 0.9766 -0.0582 + 1799TIP3 OH260019 9.020 11.511 9.670 0.1275 0.4487 0.3601 + 1799TIP3 H160020 8.941 11.465 9.697 -0.9156 0.7359 -1.9450 + 1799TIP3 H260021 9.092 11.453 9.694 -0.9874 -1.2244 -0.1782 + 1800TIP3 OH260022 3.635 8.587 12.739 -0.2471 -0.4547 0.2893 + 1800TIP3 H160023 3.598 8.550 12.659 -1.6728 2.4117 -0.4991 + 1800TIP3 H260024 3.699 8.521 12.768 0.7003 -1.4221 -3.4319 + 1801TIP3 OH260025 2.122 4.308 13.581 -0.3328 -0.2798 0.2764 + 1801TIP3 H160026 2.182 4.248 13.626 -3.4492 -2.3782 2.0413 + 1801TIP3 H260027 2.067 4.251 13.527 0.3263 1.7424 -2.7775 + 1802TIP3 OH260028 6.764 11.529 9.844 -0.0838 0.0727 -0.0121 + 1802TIP3 H160029 6.690 11.586 9.822 -0.1167 -0.1320 -0.4268 + 1802TIP3 H260030 6.733 11.478 9.919 -0.1485 0.4095 0.1926 + 1803TIP3 OH260031 7.899 3.214 7.250 -0.0238 0.5374 -0.3347 + 1803TIP3 H160032 7.986 3.243 7.221 0.1348 -0.2103 -0.6509 + 1803TIP3 H260033 7.862 3.171 7.172 -1.6098 2.8210 -0.9279 + 1804TIP3 OH260034 7.422 3.366 9.073 0.1197 0.0089 -0.2781 + 1804TIP3 H160035 7.510 3.377 9.036 0.2545 0.4973 0.1748 + 1804TIP3 H260036 7.410 3.272 9.080 1.0910 -0.0506 0.7918 + 1805TIP3 OH260037 2.307 7.347 11.717 -0.4040 0.3191 0.2830 + 1805TIP3 H160038 2.270 7.400 11.789 0.7894 -0.1596 1.2784 + 1805TIP3 H260039 2.357 7.410 11.665 1.2387 0.1995 1.6162 + 1806TIP3 OH260040 2.083 7.593 12.430 0.5144 0.5621 0.3800 + 1806TIP3 H160041 2.096 7.687 12.444 -1.6597 1.1048 -0.8303 + 1806TIP3 H260042 2.036 7.587 12.347 0.2717 -1.5791 0.6179 + 1807TIP3 OH260043 7.572 6.011 14.403 -0.0225 0.3618 -0.6156 + 1807TIP3 H160044 7.647 6.027 14.460 -1.2066 -1.6205 1.7011 + 1807TIP3 H260045 7.511 6.082 14.422 -0.1445 0.0596 0.1490 + 1808TIP3 OH260046 0.819 8.042 15.354 -0.5105 -0.2604 -0.1532 + 1808TIP3 H160047 0.791 8.122 15.310 1.0688 0.7651 0.5927 + 1808TIP3 H260048 0.910 8.031 15.328 -0.9922 -2.4833 -1.1220 + 1809TIP3 OH260049 1.111 9.510 10.697 0.6515 -0.4129 0.3254 + 1809TIP3 H160050 1.176 9.538 10.761 1.1859 0.7040 -0.6699 + 1809TIP3 H260051 1.161 9.459 10.633 0.4438 -0.1129 -0.0845 + 1810TIP3 OH260052 11.552 9.523 10.380 -0.2437 0.5162 0.0112 + 1810TIP3 H160053 11.566 9.484 10.466 -1.5677 0.2690 0.1301 + 1810TIP3 H260054 11.538 9.449 10.321 -1.4440 0.7343 -0.0061 + 1811TIP3 OH260055 1.311 1.884 11.953 -0.0273 0.4887 0.8267 + 1811TIP3 H160056 1.232 1.841 11.920 0.4786 0.7321 -0.7940 + 1811TIP3 H260057 1.329 1.953 11.889 1.3771 0.5762 1.2857 + 1812TIP3 OH260058 0.184 7.100 13.216 -0.5306 -0.4784 -0.1413 + 1812TIP3 H160059 0.194 7.185 13.259 -0.9623 0.2049 -1.3244 + 1812TIP3 H260060 0.117 7.055 13.267 -2.7754 1.2473 -1.3763 + 1813TIP3 OH260061 2.724 7.724 11.853 0.1040 0.0794 0.6347 + 1813TIP3 H160062 2.631 7.705 11.840 0.4559 -1.0188 -0.5675 + 1813TIP3 H260063 2.726 7.799 11.911 -1.5085 -1.6846 3.1647 + 1814TIP3 OH260064 7.740 6.566 9.959 0.0270 0.2690 -0.5717 + 1814TIP3 H160065 7.730 6.654 9.996 -1.3638 0.0939 -0.4624 + 1814TIP3 H260066 7.732 6.507 10.034 1.3446 0.0510 -0.5899 + 1815TIP3 OH260067 7.869 8.594 11.346 0.3542 0.7005 -0.2465 + 1815TIP3 H160068 7.919 8.576 11.426 2.3620 2.4830 -1.0114 + 1815TIP3 H260069 7.791 8.640 11.376 0.5560 0.4228 0.7560 + 1816TIP3 OH260070 4.045 5.192 11.314 0.0095 -0.1004 -0.3579 + 1816TIP3 H160071 3.953 5.164 11.313 0.1240 -0.4741 -0.4792 + 1816TIP3 H260072 4.057 5.237 11.230 -0.3249 0.8132 0.0729 + 1817TIP3 OH260073 5.947 1.662 8.931 -0.1592 -0.3748 0.0285 + 1817TIP3 H160074 5.860 1.628 8.908 -0.0663 -0.8963 0.4136 + 1817TIP3 H260075 5.942 1.676 9.026 0.2368 -0.5890 0.0819 + 1818TIP3 OH260076 10.978 3.706 9.946 0.8314 -0.3229 -0.7724 + 1818TIP3 H160077 10.954 3.621 9.908 -0.5122 -0.1190 -0.4088 + 1818TIP3 H260078 11.055 3.733 9.895 -0.7391 -0.1674 -3.2500 + 1819TIP3 OH260079 9.583 4.299 13.102 -0.0125 -0.5863 0.0845 + 1819TIP3 H160080 9.493 4.271 13.086 -0.8071 1.6994 0.2161 + 1819TIP3 H260081 9.599 4.278 13.194 -1.4691 1.5415 0.8885 + 1820TIP3 OH260082 3.280 9.196 7.757 0.3872 0.0523 0.2586 + 1820TIP3 H160083 3.375 9.195 7.770 0.3262 -0.6810 0.6896 + 1820TIP3 H260084 3.268 9.233 7.669 0.9008 3.3275 1.4405 + 1821TIP3 OH260085 10.665 4.185 14.075 -0.0925 0.8367 0.1004 + 1821TIP3 H160086 10.673 4.212 13.983 1.6457 1.1292 0.3018 + 1821TIP3 H260087 10.739 4.127 14.090 -1.8420 -1.4319 0.6364 + 1822TIP3 OH260088 6.340 7.829 11.716 0.4265 -0.4095 0.1730 + 1822TIP3 H160089 6.260 7.855 11.669 -0.8053 -1.4669 1.6020 + 1822TIP3 H260090 6.396 7.792 11.648 -0.8170 -0.7981 -0.6830 + 1823TIP3 OH260091 7.516 6.049 12.384 0.1470 0.0474 -0.9314 + 1823TIP3 H160092 7.510 6.145 12.387 -0.5550 0.0032 -0.5502 + 1823TIP3 H260093 7.561 6.026 12.466 -0.6361 0.0030 -0.4980 + 1824TIP3 OH260094 7.184 11.222 11.285 0.1437 -0.6420 1.0642 + 1824TIP3 H160095 7.259 11.218 11.345 0.8523 0.2469 0.2795 + 1824TIP3 H260096 7.165 11.316 11.277 0.9465 -0.6002 -1.1168 + 1825TIP3 OH260097 2.151 1.048 12.530 -0.1912 -0.1890 -0.3709 + 1825TIP3 H160098 2.056 1.045 12.534 -0.1501 -0.0933 1.8852 + 1825TIP3 H260099 2.174 1.137 12.556 0.5278 -0.3613 -0.3785 + 1826TIP3 OH260100 1.360 0.907 12.856 0.1367 0.5832 0.0659 + 1826TIP3 H160101 1.455 0.893 12.854 0.1045 0.4196 -0.3041 + 1826TIP3 H260102 1.349 0.996 12.821 -0.0247 -0.3184 -2.3506 + 1827TIP3 OH260103 0.677 0.770 7.951 -0.2878 0.0800 -0.9704 + 1827TIP3 H160104 0.707 0.854 7.988 -0.4264 -0.3739 0.2117 + 1827TIP3 H260105 0.748 0.743 7.893 0.4190 0.3276 -0.2495 + 1828TIP3 OH260106 3.068 0.798 14.141 -0.1347 0.6613 0.6138 + 1828TIP3 H160107 3.080 0.741 14.065 -0.3405 -0.7227 1.5961 + 1828TIP3 H260108 3.051 0.884 14.103 -2.8558 -0.4737 -0.9763 + 1829TIP3 OH260109 6.090 11.361 12.095 0.0916 0.2403 -0.0686 + 1829TIP3 H160110 5.999 11.336 12.107 -0.2510 1.8097 0.8572 + 1829TIP3 H260111 6.132 11.340 12.178 0.6055 -0.5044 -0.5020 + 1830TIP3 OH260112 10.611 0.005 9.854 0.1463 0.2088 0.0117 + 1830TIP3 H160113 10.697 0.044 9.872 0.3347 -0.4984 0.6728 + 1830TIP3 H260114 10.552 0.080 9.849 0.6387 0.6401 0.5097 + 1831TIP3 OH260115 9.000 10.517 8.070 -0.3342 0.4101 0.2190 + 1831TIP3 H160116 9.017 10.591 8.129 2.6600 0.9032 -1.1041 + 1831TIP3 H260117 9.005 10.554 7.982 -0.1908 -1.0981 -0.4414 + 1832TIP3 OH260118 10.572 11.433 8.364 0.2899 -0.2992 -0.6105 + 1832TIP3 H160119 10.489 11.467 8.399 1.0846 0.3203 0.7296 + 1832TIP3 H260120 10.560 11.338 8.362 -0.1652 -0.2720 0.3491 + 1833TIP3 OH260121 7.733 4.742 10.845 -0.0710 -0.3555 -0.0937 + 1833TIP3 H160122 7.660 4.710 10.899 0.3395 -0.5588 0.3527 + 1833TIP3 H260123 7.733 4.685 10.769 1.0067 -1.8306 0.9577 + 1834TIP3 OH260124 2.547 1.902 13.489 -0.0838 -0.0445 -0.3307 + 1834TIP3 H160125 2.604 1.949 13.428 -0.1405 1.1219 0.4796 + 1834TIP3 H260126 2.605 1.874 13.559 -0.4244 0.8599 0.3328 + 1835TIP3 OH260127 6.577 2.162 12.112 -0.9419 -0.1580 -0.2131 + 1835TIP3 H160128 6.537 2.212 12.184 -0.2483 -0.4209 0.3732 + 1835TIP3 H260129 6.546 2.072 12.126 -1.3677 -0.0839 -0.6627 + 1836TIP3 OH260130 3.303 8.160 9.124 -0.5089 0.1763 -0.2241 + 1836TIP3 H160131 3.306 8.111 9.206 0.3091 -1.0719 -0.9700 + 1836TIP3 H260132 3.242 8.232 9.141 -2.4569 -1.5956 0.6350 + 1837TIP3 OH260133 2.058 10.396 9.358 0.5953 -0.1047 0.0247 + 1837TIP3 H160134 2.102 10.321 9.318 1.0239 0.2961 -0.2632 + 1837TIP3 H260135 1.973 10.400 9.315 0.9916 0.2325 -0.7524 + 1838TIP3 OH260136 2.737 1.705 14.221 0.2414 0.6156 -0.1246 + 1838TIP3 H160137 2.716 1.763 14.294 -0.6647 1.2341 -0.8458 + 1838TIP3 H260138 2.652 1.674 14.189 0.7217 -1.7656 0.7208 + 1839TIP3 OH260139 8.236 2.018 10.070 0.2025 0.3936 0.5888 + 1839TIP3 H160140 8.182 2.070 10.130 1.2196 -0.7151 2.5748 + 1839TIP3 H260141 8.173 1.970 10.017 -0.7400 1.1127 1.0262 + 1840TIP3 OH260142 0.630 11.095 9.267 -0.1294 0.0977 0.2021 + 1840TIP3 H160143 0.570 11.147 9.214 -0.0700 -0.3886 -0.3511 + 1840TIP3 H260144 0.599 11.106 9.357 -1.5005 -0.7496 -0.1443 + 1841TIP3 OH260145 6.302 5.990 9.354 -0.1320 -0.3505 -0.2612 + 1841TIP3 H160146 6.225 5.998 9.410 0.1798 -0.1126 0.1486 + 1841TIP3 H260147 6.271 6.011 9.267 -0.5911 -0.5477 -0.1510 + 1842TIP3 OH260148 0.833 3.612 7.578 0.3468 0.3209 0.1192 + 1842TIP3 H160149 0.913 3.574 7.615 0.9415 1.9710 0.6042 + 1842TIP3 H260150 0.843 3.603 7.484 -0.0860 -1.7604 0.2144 + 1843TIP3 OH260151 4.534 8.930 13.546 0.1112 -0.4961 0.2988 + 1843TIP3 H160152 4.591 9.007 13.542 0.0677 -0.3081 2.3101 + 1843TIP3 H260153 4.586 8.863 13.591 -1.2963 -0.1975 2.5351 + 1844TIP3 OH260154 8.228 9.621 11.913 0.1954 -0.2747 0.0527 + 1844TIP3 H160155 8.268 9.708 11.903 -1.0565 0.2783 -0.3544 + 1844TIP3 H260156 8.227 9.585 11.825 0.8932 -0.8100 0.2505 + 1845TIP3 OH260157 8.602 10.531 8.808 0.3519 0.3082 -0.6619 + 1845TIP3 H160158 8.640 10.485 8.883 -1.1120 0.0435 -0.0565 + 1845TIP3 H260159 8.581 10.461 8.745 0.8278 0.4517 -0.9860 + 1846TIP3 OH260160 4.351 4.753 9.324 -0.1312 0.1792 -0.2784 + 1846TIP3 H160161 4.357 4.661 9.299 0.8076 -0.1045 0.9273 + 1846TIP3 H260162 4.281 4.788 9.268 0.9032 -0.7398 -2.2621 + 1847TIP3 OH260163 2.452 9.668 9.415 0.7563 -0.2215 -0.1178 + 1847TIP3 H160164 2.507 9.643 9.489 0.7498 1.4317 0.4937 + 1847TIP3 H260165 2.387 9.598 9.408 -0.4566 0.4983 2.7136 + 1848TIP3 OH260166 10.960 2.090 11.613 -0.1004 -0.3603 0.1745 + 1848TIP3 H160167 11.032 2.069 11.554 0.1115 -0.4755 0.4718 + 1848TIP3 H260168 10.977 2.038 11.691 -0.3037 -0.1034 0.3908 + 1849TIP3 OH260169 7.211 11.262 7.900 0.2168 0.1669 -0.2867 + 1849TIP3 H160170 7.134 11.245 7.846 1.3718 -0.8243 -1.7069 + 1849TIP3 H260171 7.177 11.270 7.989 -1.6063 0.5886 -0.9782 + 1850TIP3 OH260172 5.187 0.055 12.995 -0.1417 0.0469 -0.2095 + 1850TIP3 H160173 5.240 0.066 12.916 1.0606 0.4552 0.6284 + 1850TIP3 H260174 5.178 -0.040 13.005 1.0040 -0.0599 -0.0152 + 1851TIP3 OH260175 5.670 4.891 10.052 -0.1313 -0.1732 0.1254 + 1851TIP3 H160176 5.760 4.920 10.060 0.1192 -1.0532 0.6104 + 1851TIP3 H260177 5.644 4.867 10.141 0.3727 -3.3456 -0.4718 + 1852TIP3 OH260178 2.892 1.298 14.395 0.4116 0.0801 0.5802 + 1852TIP3 H160179 2.797 1.299 14.413 0.4614 0.4920 0.8323 + 1852TIP3 H260180 2.932 1.307 14.482 0.7317 -2.5459 0.7882 + 1853TIP3 OH260181 1.392 3.473 15.168 -0.0113 0.3890 0.5931 + 1853TIP3 H160182 1.469 3.417 15.170 -0.2652 0.0545 1.8391 + 1853TIP3 H260183 1.414 3.545 15.228 0.0160 1.2494 -0.4135 + 1854TIP3 OH260184 7.561 10.460 10.697 0.2820 -0.4552 0.6463 + 1854TIP3 H160185 7.543 10.386 10.640 0.5643 0.9580 -1.3574 + 1854TIP3 H260186 7.610 10.521 10.643 1.3289 0.6029 2.6723 + 1855TIP3 OH260187 0.732 6.027 12.774 -0.4449 0.4787 0.0602 + 1855TIP3 H160188 0.721 5.943 12.729 -0.0192 0.2371 0.3993 + 1855TIP3 H260189 0.794 6.075 12.720 -0.1750 0.3111 0.2178 + 1856TIP3 OH260190 10.290 0.304 10.734 -0.0063 0.4684 0.1801 + 1856TIP3 H160191 10.204 0.265 10.716 -0.1985 1.3442 -0.9046 + 1856TIP3 H260192 10.290 0.317 10.829 -0.9324 0.1369 0.2425 + 1857TIP3 OH260193 5.995 9.657 12.290 0.5028 -0.1816 0.5178 + 1857TIP3 H160194 6.014 9.683 12.381 0.9529 -0.3230 0.4643 + 1857TIP3 H260195 5.910 9.614 12.295 0.4129 0.0277 0.8352 + 1858TIP3 OH260196 0.354 10.664 8.567 0.1424 -0.0099 0.8714 + 1858TIP3 H160197 0.376 10.573 8.586 3.9404 0.3276 -1.0321 + 1858TIP3 H260198 0.347 10.668 8.472 -0.1268 1.6688 0.9334 + 1859TIP3 OH260199 1.820 3.163 12.734 0.8052 -0.2165 -0.6026 + 1859TIP3 H160200 1.866 3.229 12.683 -0.6365 0.6333 -0.8555 + 1859TIP3 H260201 1.793 3.098 12.669 2.3429 -1.1853 -0.3362 + 1860TIP3 OH260202 10.522 3.741 8.677 -0.1332 -0.7688 -0.0122 + 1860TIP3 H160203 10.447 3.757 8.734 1.0526 0.0218 1.4053 + 1860TIP3 H260204 10.512 3.650 8.649 -0.0516 -1.6784 2.6295 + 1861TIP3 OH260205 2.042 5.893 9.125 0.5222 -0.0578 0.3840 + 1861TIP3 H160206 2.104 5.853 9.065 2.0259 1.3641 0.9178 + 1861TIP3 H260207 1.958 5.888 9.080 1.1828 -1.1694 -0.7733 + 1862TIP3 OH260208 6.544 7.889 14.967 0.8737 0.2897 0.2635 + 1862TIP3 H160209 6.543 7.820 14.901 4.6358 -0.5540 0.8660 + 1862TIP3 H260210 6.555 7.843 15.050 3.6245 1.4855 0.6625 + 1863TIP3 OH260211 4.337 2.968 11.614 -0.3566 0.7190 0.2361 + 1863TIP3 H160212 4.385 2.980 11.533 -0.6259 -0.9676 -0.2132 + 1863TIP3 H260213 4.404 2.950 11.680 -0.2196 0.9178 0.1518 + 1864TIP3 OH260214 7.886 1.843 9.186 -0.1108 -1.0354 -0.3418 + 1864TIP3 H160215 7.901 1.751 9.164 -1.9791 -1.7005 0.8689 + 1864TIP3 H260216 7.843 1.879 9.108 -0.3234 -1.4694 -0.4298 + 1865TIP3 OH260217 10.961 0.881 9.985 0.2273 -0.6081 0.3220 + 1865TIP3 H160218 11.006 0.876 10.069 -0.2624 -0.5880 0.5855 + 1865TIP3 H260219 11.024 0.925 9.927 -0.1869 1.2378 1.1931 + 1866TIP3 OH260220 6.712 4.310 10.789 -0.1638 -0.2340 0.5581 + 1866TIP3 H160221 6.804 4.336 10.787 -0.6769 1.7463 0.2474 + 1866TIP3 H260222 6.665 4.388 10.758 -1.7994 -1.8873 -1.3886 + 1867TIP3 OH260223 1.525 5.290 12.747 0.1360 -0.2290 0.3829 + 1867TIP3 H160224 1.576 5.337 12.813 -0.2955 0.8823 -0.0388 + 1867TIP3 H260225 1.434 5.308 12.770 -0.0446 -1.1501 0.4023 + 1868TIP3 OH260226 1.899 5.958 7.798 0.3330 -0.6155 0.3855 + 1868TIP3 H160227 1.963 6.024 7.771 -0.1525 -0.6101 -0.8070 + 1868TIP3 H260228 1.814 6.000 7.783 0.0211 -1.5239 -0.4439 + 1869TIP3 OH260229 0.657 3.996 12.167 -0.4636 -0.1767 0.9398 + 1869TIP3 H160230 0.736 3.941 12.161 -0.6869 -0.4382 0.4291 + 1869TIP3 H260231 0.584 3.935 12.152 -0.7984 -0.0346 1.9300 + 1870TIP3 OH260232 0.562 1.400 13.162 -0.0240 0.5257 0.3595 + 1870TIP3 H160233 0.556 1.320 13.110 -1.3755 -0.8876 2.5809 + 1870TIP3 H260234 0.623 1.379 13.233 0.4400 1.8482 0.3898 + 1871TIP3 OH260235 7.353 4.450 9.370 -0.2564 0.1101 0.3137 + 1871TIP3 H160236 7.268 4.412 9.392 -0.2887 0.3490 0.6049 + 1871TIP3 H260237 7.381 4.494 9.450 0.7122 -1.0212 0.6267 + 1872TIP3 OH260238 9.875 11.350 9.404 0.0075 -0.0614 -0.1742 + 1872TIP3 H160239 9.905 11.387 9.487 -0.2886 0.0211 -0.1035 + 1872TIP3 H260240 9.955 11.336 9.353 0.6842 -3.6620 1.5402 + 1873TIP3 OH260241 5.960 7.464 10.868 -0.8453 -0.0403 0.3372 + 1873TIP3 H160242 5.990 7.474 10.959 1.5086 2.3307 -0.5555 + 1873TIP3 H260243 5.911 7.544 10.850 -1.5623 -0.6340 -0.3986 + 1874TIP3 OH260244 2.002 1.965 13.819 0.3211 -0.5079 -0.3346 + 1874TIP3 H160245 2.063 1.899 13.786 -0.3811 -0.0044 -2.8579 + 1874TIP3 H260246 2.045 2.048 13.801 -0.0873 -0.2137 0.0419 + 1875TIP3 OH260247 7.700 4.477 8.330 -1.1742 0.1907 -0.7565 + 1875TIP3 H160248 7.748 4.557 8.349 -1.3428 0.0597 0.2921 + 1875TIP3 H260249 7.715 4.462 8.237 1.2170 -0.0878 -0.4117 + 1876TIP3 OH260250 3.643 5.856 9.976 -0.2442 0.2696 -0.2999 + 1876TIP3 H160251 3.664 5.771 10.013 0.6098 0.0618 -1.2073 + 1876TIP3 H260252 3.559 5.843 9.932 0.3875 -0.4437 -1.3763 + 1877TIP3 OH260253 1.277 9.477 11.170 -0.6715 0.2603 0.1412 + 1877TIP3 H160254 1.326 9.557 11.191 0.0672 0.4299 -2.0221 + 1877TIP3 H260255 1.190 9.508 11.145 -0.2456 0.4679 -1.1532 + 1878TIP3 OH260256 1.696 0.279 8.902 -1.1710 -0.3551 -0.4264 + 1878TIP3 H160257 1.617 0.297 8.851 -1.7568 0.8643 0.8416 + 1878TIP3 H260258 1.692 0.340 8.976 1.2780 0.1741 -0.6445 + 1879TIP3 OH260259 8.890 9.296 14.109 -0.2999 0.0006 -0.0489 + 1879TIP3 H160260 8.947 9.267 14.180 0.6282 -0.6286 -1.0087 + 1879TIP3 H260261 8.864 9.385 14.133 -0.7833 -0.5377 1.5235 + 1880TIP3 OH260262 4.251 4.306 14.318 0.1239 0.0560 0.5896 + 1880TIP3 H160263 4.245 4.386 14.370 -0.8283 0.7387 -0.5382 + 1880TIP3 H260264 4.175 4.309 14.261 0.6715 -1.1230 -0.2266 + 1881TIP3 OH260265 7.305 1.499 9.217 0.3312 0.0861 -0.4813 + 1881TIP3 H160266 7.374 1.434 9.232 -0.0367 -0.3610 -0.6832 + 1881TIP3 H260267 7.224 1.447 9.213 -0.0560 0.6334 0.0527 + 1882TIP3 OH260268 8.947 0.904 9.892 -1.0261 -0.2259 -0.4483 + 1882TIP3 H160269 8.955 1.000 9.889 -2.9822 -0.0405 -1.0500 + 1882TIP3 H260270 8.897 0.886 9.971 -0.1282 -0.8207 -0.0008 + 1883TIP3 OH260271 6.782 0.493 7.962 0.8427 0.2209 -0.2398 + 1883TIP3 H160272 6.856 0.447 7.921 0.5251 -0.1918 -0.3546 + 1883TIP3 H260273 6.802 0.491 8.055 0.7583 -0.2921 -0.2275 + 1884TIP3 OH260274 7.183 9.876 8.148 -0.0134 -0.0164 0.2526 + 1884TIP3 H160275 7.164 9.868 8.241 -0.8780 2.7740 0.4069 + 1884TIP3 H260276 7.177 9.970 8.130 3.4595 -0.0329 -1.9451 + 1885TIP3 OH260277 6.058 5.004 10.498 -0.3209 -0.5471 -0.4605 + 1885TIP3 H160278 6.004 5.036 10.426 -1.3094 -0.6753 0.2068 + 1885TIP3 H260279 6.037 4.911 10.505 -1.4077 -0.2259 0.9638 + 1886TIP3 OH260280 6.557 0.988 12.291 -0.4754 -0.2398 -0.0355 + 1886TIP3 H160281 6.583 0.946 12.373 0.4059 -0.1494 -0.2622 + 1886TIP3 H260282 6.637 0.993 12.239 -0.3710 2.2973 0.2269 + 1887TIP3 OH260283 7.878 3.173 9.132 -0.1682 -0.0694 -0.3485 + 1887TIP3 H160284 7.936 3.195 9.205 -0.1917 0.7349 -0.5635 + 1887TIP3 H260285 7.921 3.211 9.055 1.0660 -2.8732 -1.1729 + 1888TIP3 OH260286 0.609 3.325 14.273 0.6301 -0.0141 -0.1598 + 1888TIP3 H160287 0.616 3.418 14.294 -0.4393 -0.0432 0.3690 + 1888TIP3 H260288 0.697 3.291 14.287 1.1166 0.9676 -0.6622 + 1889TIP3 OH260289 2.382 7.726 13.513 -0.1360 -0.0030 -0.1447 + 1889TIP3 H160290 2.310 7.714 13.575 -1.3828 1.8290 -1.1261 + 1889TIP3 H260291 2.394 7.641 13.473 0.5670 -1.2013 2.4009 + 1890TIP3 OH260292 6.667 2.549 13.162 -0.1141 0.4452 0.5300 + 1890TIP3 H160293 6.686 2.568 13.254 -3.0724 1.3410 1.0615 + 1890TIP3 H260294 6.591 2.491 13.164 1.3605 -1.7589 -1.3763 + 1891TIP3 OH260295 2.091 2.690 8.455 0.0631 -0.1196 -0.2660 + 1891TIP3 H160296 2.165 2.746 8.431 -0.6705 0.8701 -0.2333 + 1891TIP3 H260297 2.132 2.607 8.481 1.0554 -0.3316 -2.2784 + 1892TIP3 OH260298 1.270 6.136 10.169 0.1178 0.3386 0.2147 + 1892TIP3 H160299 1.228 6.050 10.175 1.8134 -0.4424 2.0219 + 1892TIP3 H260300 1.208 6.195 10.211 0.6478 -0.7705 2.7578 + 1893TIP3 OH260301 2.353 11.548 9.668 -0.3825 0.2813 -0.0546 + 1893TIP3 H160302 2.403 11.616 9.623 -1.0022 0.7457 -0.0505 + 1893TIP3 H260303 2.263 11.560 9.637 -1.2824 2.0007 2.8943 + 1894TIP3 OH260304 0.242 3.460 12.213 0.3338 -0.0447 -0.0137 + 1894TIP3 H160305 0.219 3.373 12.245 1.2923 0.4024 2.0869 + 1894TIP3 H260306 0.260 3.510 12.293 1.8827 1.4712 -1.2572 + 1895TIP3 OH260307 1.161 2.025 8.838 -0.5527 0.0134 0.3255 + 1895TIP3 H160308 1.076 2.038 8.797 -0.3428 -0.5045 -0.2823 + 1895TIP3 H260309 1.140 2.000 8.928 -1.0544 -0.4289 0.0935 + 1896TIP3 OH260310 5.232 5.700 10.024 -0.2313 0.1559 -0.2470 + 1896TIP3 H160311 5.278 5.673 9.944 0.3003 -0.5085 0.2645 + 1896TIP3 H260312 5.218 5.618 10.071 -1.5984 0.4038 -0.1958 + 1897TIP3 OH260313 9.614 1.891 13.233 -0.2827 0.3723 0.0904 + 1897TIP3 H160314 9.645 1.801 13.242 3.8422 1.4740 -0.8397 + 1897TIP3 H260315 9.601 1.921 13.322 -3.7019 -1.5457 0.4202 + 1898TIP3 OH260316 4.815 4.252 9.132 0.6216 0.0941 0.9932 + 1898TIP3 H160317 4.787 4.263 9.223 -1.1666 -0.0761 0.4925 + 1898TIP3 H260318 4.751 4.301 9.081 1.9769 0.7417 -0.1633 + 1899TIP3 OH260319 9.631 6.696 11.064 -0.2578 -0.9457 0.2035 + 1899TIP3 H160320 9.544 6.735 11.075 -0.5993 -1.4520 -0.5912 + 1899TIP3 H260321 9.620 6.635 10.991 1.1471 0.1540 -0.9819 + 1900TIP3 OH260322 7.914 9.750 8.488 -0.1623 -0.1595 0.3153 + 1900TIP3 H160323 7.859 9.778 8.416 0.3572 -0.4061 -0.1865 + 1900TIP3 H260324 7.863 9.768 8.567 -0.9145 -0.3069 -0.1388 + 1901TIP3 OH260325 9.373 10.187 12.272 0.1276 0.2177 -0.0218 + 1901TIP3 H160326 9.307 10.224 12.214 0.2970 0.6420 0.0487 + 1901TIP3 H260327 9.423 10.127 12.217 1.6399 2.1585 -0.9185 + 1902TIP3 OH260328 3.137 8.872 14.946 0.6494 -0.2478 -0.0018 + 1902TIP3 H160329 3.158 8.892 15.037 1.0290 -0.5852 -0.0128 + 1902TIP3 H260330 3.078 8.796 14.952 -2.6705 2.1465 0.1682 + 1903TIP3 OH260331 0.807 10.547 11.214 0.8035 0.2726 -0.2105 + 1903TIP3 H160332 0.758 10.603 11.273 0.9545 2.0947 -1.7325 + 1903TIP3 H260333 0.826 10.469 11.266 -3.0675 -0.2827 0.6760 + 1904TIP3 OH260334 2.901 5.158 13.573 -0.3629 -0.9125 0.4896 + 1904TIP3 H160335 2.892 5.068 13.606 0.9808 -1.8924 -1.5999 + 1904TIP3 H260336 2.901 5.149 13.478 -2.2283 1.5755 0.1508 + 1905TIP3 OH260337 8.874 11.256 7.782 -0.1560 0.1116 -0.1013 + 1905TIP3 H160338 8.962 11.239 7.814 -0.1632 -0.9589 -0.6003 + 1905TIP3 H260339 8.887 11.307 7.702 -0.0527 0.9293 0.4218 + 1906TIP3 OH260340 8.979 7.677 12.734 -0.4041 0.0319 0.1765 + 1906TIP3 H160341 8.995 7.764 12.770 -1.1336 0.7113 -1.0537 + 1906TIP3 H260342 9.014 7.682 12.645 -1.0960 -0.6966 -0.1505 + 1907TIP3 OH260343 10.580 6.861 11.922 0.4563 -0.1324 -0.2174 + 1907TIP3 H160344 10.676 6.858 11.921 0.4786 0.4334 -0.2861 + 1907TIP3 H260345 10.560 6.951 11.947 -0.0664 0.0062 -1.1161 + 1908TIP3 OH260346 5.816 9.374 12.135 -0.0452 0.0383 -0.1989 + 1908TIP3 H160347 5.900 9.372 12.180 -0.7158 -1.3652 1.1011 + 1908TIP3 H260348 5.755 9.411 12.199 -0.9293 -1.5536 -0.0461 + 1909TIP3 OH260349 10.856 6.073 11.298 0.0133 0.2951 0.0286 + 1909TIP3 H160350 10.765 6.092 11.323 -0.4106 -0.0815 -1.1838 + 1909TIP3 H260351 10.908 6.122 11.362 -1.0231 -0.0049 1.1594 + 1910TIP3 OH260352 0.535 10.936 14.255 -0.2169 0.2147 0.1321 + 1910TIP3 H160353 0.629 10.939 14.268 -0.1980 1.7708 -0.2337 + 1910TIP3 H260354 0.522 10.877 14.181 0.5107 0.4693 -0.2004 + 1911TIP3 OH260355 3.049 4.600 10.487 0.4489 0.4484 0.3661 + 1911TIP3 H160356 3.024 4.646 10.407 -0.8188 0.1015 0.5406 + 1911TIP3 H260357 3.145 4.603 10.488 0.5475 -0.3407 -1.6582 + 1912TIP3 OH260358 6.766 7.505 8.783 -0.1420 -0.3252 -0.5039 + 1912TIP3 H160359 6.854 7.544 8.785 0.2937 -1.2737 -0.5560 + 1912TIP3 H260360 6.771 7.435 8.848 -0.6005 -0.9341 -1.1244 + 1913TIP3 OH260361 10.889 1.470 12.960 -0.4922 0.4363 -0.5768 + 1913TIP3 H160362 10.930 1.474 12.873 1.1771 0.5219 0.1689 + 1913TIP3 H260363 10.949 1.518 13.016 -1.3538 0.0477 0.7122 + 1914TIP3 OH260364 10.599 0.387 8.510 -0.5475 -0.0014 0.0696 + 1914TIP3 H160365 10.606 0.368 8.603 -0.1093 0.8415 0.2183 + 1914TIP3 H260366 10.516 0.433 8.501 -0.7711 -0.4162 -0.0209 + 1915TIP3 OH260367 9.420 11.407 10.241 -0.5682 0.0046 0.5404 + 1915TIP3 H160368 9.428 11.313 10.225 -0.1653 0.0503 0.4632 + 1915TIP3 H260369 9.354 11.414 10.311 -0.7932 -0.3161 0.3638 + 1916TIP3 OH260370 11.377 5.044 13.267 -0.7685 0.6434 0.4672 + 1916TIP3 H160371 11.334 4.962 13.292 1.0743 0.0434 1.9182 + 1916TIP3 H260372 11.427 5.022 13.189 -1.0063 0.6530 0.3095 + 1917TIP3 OH260373 10.237 5.149 8.753 0.1688 0.0760 0.3678 + 1917TIP3 H160374 10.207 5.166 8.664 -3.7036 -1.0107 1.2858 + 1917TIP3 H260375 10.227 5.233 8.798 1.2512 0.3927 0.0540 + 1918TIP3 OH260376 8.196 8.322 9.968 -0.2119 0.4134 -0.2920 + 1918TIP3 H160377 8.225 8.367 9.888 -0.1521 -0.1555 -0.5969 + 1918TIP3 H260378 8.163 8.237 9.937 2.1109 -0.8793 0.5096 + 1919TIP3 OH260379 8.730 9.214 11.853 -0.6777 0.2934 0.4527 + 1919TIP3 H160380 8.745 9.129 11.895 -0.3388 0.8216 1.4478 + 1919TIP3 H260381 8.635 9.228 11.860 -0.7333 0.0045 0.2870 + 1920TIP3 OH260382 7.499 0.853 10.264 -0.3284 -0.3540 -0.5620 + 1920TIP3 H160383 7.548 0.860 10.346 0.8870 0.2653 -1.3230 + 1920TIP3 H260384 7.521 0.766 10.231 -2.6918 -1.6130 0.8868 + 1921TIP3 OH260385 3.047 11.546 9.104 0.4560 -0.7311 0.7558 + 1921TIP3 H160386 2.983 11.487 9.065 -1.4987 1.6595 0.0544 + 1921TIP3 H260387 3.032 11.541 9.198 0.3309 -1.3479 0.7040 + 1922TIP3 OH260388 2.635 4.350 7.510 -0.1457 0.2036 0.0676 + 1922TIP3 H160389 2.723 4.386 7.497 0.3823 -0.7317 0.9184 + 1922TIP3 H260390 2.650 4.262 7.542 -1.4131 -0.2078 -0.4092 + 1923TIP3 OH260391 3.745 9.128 10.313 -0.3083 -0.1727 -0.2372 + 1923TIP3 H160392 3.751 9.047 10.364 0.2975 -1.1829 -1.8355 + 1923TIP3 H260393 3.690 9.186 10.366 -0.0535 -1.3126 1.3367 + 1924TIP3 OH260394 0.536 8.205 9.967 0.2990 0.0703 0.7282 + 1924TIP3 H160395 0.553 8.231 9.877 0.8051 -0.5322 0.6428 + 1924TIP3 H260396 0.471 8.135 9.959 0.3197 0.0394 0.8308 + 1925TIP3 OH260397 5.882 1.007 11.610 0.1938 0.5158 -0.0467 + 1925TIP3 H160398 5.870 1.095 11.644 1.1506 0.3741 0.7108 + 1925TIP3 H260399 5.809 0.994 11.549 -1.6907 0.7501 2.0236 + 1926TIP3 OH260400 8.732 1.263 8.475 -0.0033 -0.4795 -0.3527 + 1926TIP3 H160401 8.670 1.335 8.462 0.1213 -0.3271 -0.1213 + 1926TIP3 H260402 8.745 1.259 8.570 1.1293 0.1762 -0.4547 + 1927TIP3 OH260403 3.358 6.596 8.004 -0.0163 -0.0707 -0.2974 + 1927TIP3 H160404 3.426 6.548 7.956 0.4609 -0.2678 0.5590 + 1927TIP3 H260405 3.398 6.615 8.089 -0.9089 0.1197 0.0865 + 1928TIP3 OH260406 2.513 9.699 8.972 -0.0949 0.1938 0.0653 + 1928TIP3 H160407 2.578 9.682 9.040 0.0098 -0.8108 -0.2633 + 1928TIP3 H260408 2.487 9.612 8.942 -1.4839 0.5691 0.0833 + 1929TIP3 OH260409 7.578 8.812 9.540 -0.0835 -0.7298 -0.1417 + 1929TIP3 H160410 7.517 8.877 9.506 -0.4149 -1.0683 -0.2070 + 1929TIP3 H260411 7.523 8.747 9.583 0.2731 -0.7593 0.2774 + 1930TIP3 OH260412 5.715 9.706 12.619 0.3522 -0.1133 -0.1401 + 1930TIP3 H160413 5.679 9.787 12.583 1.7608 0.3323 -0.6066 + 1930TIP3 H260414 5.737 9.653 12.542 -1.3721 -1.3366 0.1696 + 1931TIP3 OH260415 1.175 2.941 7.622 -0.3728 -0.1665 -0.6581 + 1931TIP3 H160416 1.137 2.899 7.699 -0.0164 0.5927 -0.0592 + 1931TIP3 H260417 1.165 2.876 7.552 -4.2817 0.5654 -0.9917 + 1932TIP3 OH260418 5.238 2.217 7.435 -0.5006 0.1559 -0.0265 + 1932TIP3 H160419 5.285 2.137 7.409 -1.5091 -0.0530 -1.2911 + 1932TIP3 H260420 5.278 2.286 7.383 0.1770 0.4640 0.8619 + 1933TIP3 OH260421 10.065 4.251 8.654 -0.4649 -0.0153 0.7645 + 1933TIP3 H160422 10.001 4.293 8.595 1.4200 -1.3425 -2.4803 + 1933TIP3 H260423 10.044 4.158 8.648 -0.5776 -0.1482 2.7679 + 1934TIP3 OH260424 10.408 3.088 14.977 0.0476 0.0673 0.0714 + 1934TIP3 H160425 10.431 3.117 15.065 -0.9444 1.8677 -0.2237 + 1934TIP3 H260426 10.312 3.090 14.976 -0.0896 -2.5608 -0.2422 + 1935TIP3 OH260427 2.667 9.044 8.657 0.5051 -0.4891 0.1056 + 1935TIP3 H160428 2.759 9.034 8.681 0.4792 0.1374 0.4959 + 1935TIP3 H260429 2.653 9.139 8.654 -0.5990 -0.5280 1.9809 + 1936TIP3 OH260430 8.094 11.089 7.470 -0.1969 -0.4459 0.2582 + 1936TIP3 H160431 8.029 11.096 7.540 0.8365 -2.9747 1.5779 + 1936TIP3 H260432 8.165 11.148 7.496 0.5908 -2.0366 1.9101 + 1937TIP3 OH260433 1.950 4.017 9.045 0.1154 0.4199 -0.2506 + 1937TIP3 H160434 1.865 4.044 9.079 0.3284 -0.0372 0.7067 + 1937TIP3 H260435 2.013 4.063 9.100 0.4763 -0.8156 0.4129 + 1938TIP3 OH260436 6.224 2.969 9.422 -0.1681 -0.5177 -0.0496 + 1938TIP3 H160437 6.215 3.046 9.479 -2.8798 1.1324 -2.4258 + 1938TIP3 H260438 6.315 2.943 9.431 0.3425 1.6668 2.4531 + 1939TIP3 OH260439 4.517 3.777 13.932 0.5761 0.3895 0.0568 + 1939TIP3 H160440 4.583 3.760 13.999 1.0362 0.8202 -0.2771 + 1939TIP3 H260441 4.501 3.692 13.892 -0.2964 -0.0237 1.2376 + 1940TIP3 OH260442 7.388 10.458 12.223 0.4157 0.3048 0.7678 + 1940TIP3 H160443 7.323 10.450 12.292 0.4050 0.4989 0.7817 + 1940TIP3 H260444 7.386 10.551 12.199 -2.7933 -0.3679 -2.5601 + 1941TIP3 OH260445 2.191 5.450 10.955 0.1648 0.4914 -0.4313 + 1941TIP3 H160446 2.222 5.360 10.945 0.1510 0.4771 -0.3489 + 1941TIP3 H260447 2.131 5.446 11.030 0.1935 0.5766 -0.4044 + 1942TIP3 OH260448 1.486 8.037 14.732 -0.3103 -0.0072 0.0552 + 1942TIP3 H160449 1.423 8.106 14.716 0.2022 0.3366 -0.5191 + 1942TIP3 H260450 1.568 8.069 14.694 -0.1490 -1.0714 -0.5301 + 1943TIP3 OH260451 1.422 4.341 9.955 -0.1433 0.3202 0.6757 + 1943TIP3 H160452 1.378 4.425 9.968 1.2109 1.1692 0.0189 + 1943TIP3 H260453 1.488 4.337 10.024 -0.1792 -0.1817 0.6811 + 1944TIP3 OH260454 8.678 10.814 8.745 -0.2467 0.1894 -0.0357 + 1944TIP3 H160455 8.668 10.720 8.732 0.6907 0.2969 -1.6919 + 1944TIP3 H260456 8.602 10.839 8.798 -0.6560 -1.4310 0.1794 + 1945TIP3 OH260457 6.689 2.043 11.597 0.2580 0.5574 0.6957 + 1945TIP3 H160458 6.750 2.107 11.562 0.7987 -0.0080 0.5886 + 1945TIP3 H260459 6.664 2.077 11.683 -0.2220 1.3945 0.2370 + 1946TIP3 OH260460 8.617 1.851 13.482 0.3716 -0.1226 -0.0672 + 1946TIP3 H160461 8.576 1.866 13.397 -0.0781 -0.3041 0.1126 + 1946TIP3 H260462 8.708 1.879 13.471 0.4408 -0.5994 -0.7452 + 1947TIP3 OH260463 9.320 10.448 12.076 -0.0356 0.4749 0.7100 + 1947TIP3 H160464 9.346 10.485 12.160 1.7484 0.5040 0.1744 + 1947TIP3 H260465 9.317 10.522 12.016 0.0155 0.2579 0.4365 + 1948TIP3 OH260466 10.279 3.940 9.900 0.5856 0.6706 -0.5851 + 1948TIP3 H160467 10.221 3.997 9.950 0.9820 0.7666 -0.2257 + 1948TIP3 H260468 10.231 3.857 9.894 0.6373 0.5782 0.1822 + 1949TIP3 OH260469 2.926 4.132 12.284 0.6520 -0.7021 0.0013 + 1949TIP3 H160470 2.837 4.105 12.263 1.1013 -1.8043 -0.5414 + 1949TIP3 H260471 2.915 4.209 12.340 -0.6340 -0.8133 -0.0753 + 1950TIP3 OH260472 2.919 9.193 11.379 0.4257 0.7086 0.2967 + 1950TIP3 H160473 2.879 9.168 11.296 2.4583 -1.7293 -0.0587 + 1950TIP3 H260474 2.989 9.254 11.355 -0.0531 1.3201 0.4275 + 1951TIP3 OH260475 7.756 2.913 7.792 0.7825 0.2748 -0.2347 + 1951TIP3 H160476 7.738 2.839 7.850 1.5045 -0.5801 -1.0554 + 1951TIP3 H260477 7.736 2.880 7.704 1.2381 1.0114 -0.6235 + 1952TIP3 OH260478 4.208 4.850 12.641 0.8669 0.5506 -0.4923 + 1952TIP3 H160479 4.129 4.900 12.666 0.5090 1.0484 -2.4383 + 1952TIP3 H260480 4.182 4.803 12.562 1.8713 -1.1036 0.1156 + 1953TIP3 OH260481 2.442 11.466 13.064 -0.1010 -0.1963 -0.1766 + 1953TIP3 H160482 2.470 11.505 13.146 1.3424 -0.3122 -0.5908 + 1953TIP3 H260483 2.400 11.538 13.016 1.9808 0.7376 -0.6814 + 1954TIP3 OH260484 0.510 5.261 14.002 -0.0841 -0.0267 -0.0096 + 1954TIP3 H160485 0.586 5.205 13.989 0.7324 1.2263 -0.8072 + 1954TIP3 H260486 0.442 5.222 13.946 0.5078 -0.1558 -0.6491 + 1955TIP3 OH260487 10.059 1.165 10.610 0.2214 -0.2140 0.9485 + 1955TIP3 H160488 9.993 1.233 10.627 0.3209 -0.1539 1.0983 + 1955TIP3 H260489 10.008 1.085 10.598 0.0767 -0.0351 0.3442 + 1956TIP3 OH260490 8.954 3.115 8.269 -0.4392 -0.0509 0.3098 + 1956TIP3 H160491 8.892 3.081 8.205 -0.2667 0.6075 -0.2256 + 1956TIP3 H260492 9.035 3.129 8.220 -0.2175 0.1853 0.7319 + 1957TIP3 OH260493 6.606 8.692 10.363 0.1357 0.5935 -0.2078 + 1957TIP3 H160494 6.598 8.676 10.269 -1.0386 2.2453 -0.4298 + 1957TIP3 H260495 6.518 8.676 10.397 1.1041 -2.6455 1.1311 + 1958TIP3 OH260496 7.105 7.019 9.091 0.3524 -0.1641 0.0567 + 1958TIP3 H160497 7.143 6.931 9.090 1.0069 0.1118 0.1420 + 1958TIP3 H260498 7.175 7.075 9.126 0.0555 0.4380 -0.2995 + 1959TIP3 OH260499 0.903 2.155 9.023 0.2585 0.0720 -0.0247 + 1959TIP3 H160500 0.843 2.209 8.971 -0.3778 -1.3730 -0.8465 + 1959TIP3 H260501 0.855 2.139 9.105 -0.4077 -0.8695 -0.5789 + 1960TIP3 OH260502 8.387 2.657 7.837 -0.1921 -0.0510 -0.3339 + 1960TIP3 H160503 8.441 2.727 7.801 -0.0939 0.6488 1.0832 + 1960TIP3 H260504 8.433 2.577 7.813 0.1792 0.4138 -1.2025 + 1961TIP3 OH260505 5.019 9.298 7.802 -0.4004 0.4427 -0.7113 + 1961TIP3 H160506 4.963 9.342 7.739 -0.6028 1.5003 0.1770 + 1961TIP3 H260507 5.093 9.358 7.815 0.2552 -0.3230 -0.8640 + 1962TIP3 OH260508 0.918 4.884 13.198 0.1077 0.0738 0.0403 + 1962TIP3 H160509 0.909 4.923 13.285 2.0642 -1.8343 1.2127 + 1962TIP3 H260510 0.993 4.931 13.159 0.2638 -0.1619 0.0552 + 1963TIP3 OH260511 1.045 1.809 12.790 -0.2669 0.6060 -0.2215 + 1963TIP3 H160512 1.061 1.760 12.871 1.7540 1.0916 -0.2754 + 1963TIP3 H260513 1.131 1.816 12.749 -0.7993 2.7197 -1.0854 + 1964TIP3 OH260514 5.305 1.278 14.905 0.5354 -0.2321 -0.1002 + 1964TIP3 H160515 5.304 1.206 14.967 -1.4856 0.6349 0.9788 + 1964TIP3 H260516 5.391 1.273 14.864 1.2895 -1.8862 1.5236 + 1965TIP3 OH260517 7.997 10.290 11.102 0.4512 0.4844 -0.0300 + 1965TIP3 H160518 8.075 10.236 11.094 -0.5865 -0.9570 -0.9284 + 1965TIP3 H260519 7.924 10.228 11.105 -0.6083 1.7212 2.2720 + 1966TIP3 OH260520 6.300 5.968 11.615 -0.1874 0.7532 -0.2181 + 1966TIP3 H160521 6.271 6.052 11.579 0.4425 1.0224 -0.1176 + 1966TIP3 H260522 6.326 5.988 11.705 -0.3617 0.3785 -0.0824 + 1967TIP3 OH260523 2.353 7.452 12.222 0.6791 0.0404 0.5136 + 1967TIP3 H160524 2.443 7.476 12.202 -0.1039 4.5483 1.2800 + 1967TIP3 H260525 2.300 7.514 12.172 -1.9257 -0.9124 1.8903 + 1968TIP3 OH260526 5.166 5.209 11.491 0.0703 -0.3662 -0.4877 + 1968TIP3 H160527 5.139 5.169 11.409 -0.2695 1.0722 -1.1113 + 1968TIP3 H260528 5.240 5.157 11.521 0.4003 -0.7086 -1.8730 + 1969TIP3 OH260529 4.004 8.999 11.753 0.3926 0.7142 -0.3239 + 1969TIP3 H160530 3.957 8.933 11.804 -0.3684 -1.0491 -3.0913 + 1969TIP3 H260531 3.943 9.073 11.747 -0.6082 -0.1248 -0.8650 + 1970TIP3 OH260532 1.914 7.971 11.534 -0.5030 -0.8289 -0.5027 + 1970TIP3 H160533 1.856 7.895 11.535 1.7973 -2.7263 0.9222 + 1970TIP3 H260534 1.972 7.956 11.459 0.3463 -0.8325 0.1396 + 1971TIP3 OH260535 4.813 3.642 14.401 0.5776 -0.6681 0.2544 + 1971TIP3 H160536 4.855 3.728 14.401 1.5807 -1.1496 0.6866 + 1971TIP3 H260537 4.839 3.602 14.484 -0.2934 -1.1949 0.2869 + 1972TIP3 OH260538 4.535 1.569 10.342 -0.0600 -0.5097 -0.0579 + 1972TIP3 H160539 4.549 1.497 10.404 -0.9098 0.3925 1.2162 + 1972TIP3 H260540 4.578 1.539 10.262 0.9646 -1.7600 0.9076 + 1973TIP3 OH260541 9.625 4.324 7.107 -0.0907 -0.0524 -0.1141 + 1973TIP3 H160542 9.693 4.380 7.145 0.0431 -0.2176 -0.1105 + 1973TIP3 H260543 9.671 4.243 7.083 -0.0897 0.1998 -0.9931 + 1974TIP3 OH260544 8.186 2.505 15.098 -1.0274 -0.2386 -0.3992 + 1974TIP3 H160545 8.246 2.456 15.043 -0.9597 1.3810 -1.8523 + 1974TIP3 H260546 8.099 2.473 15.074 -0.9518 -0.0152 -0.9871 + 1975TIP3 OH260547 0.330 2.451 9.257 -0.2807 0.1610 0.7230 + 1975TIP3 H160548 0.406 2.393 9.255 0.2687 0.8746 -0.1001 + 1975TIP3 H260549 0.255 2.392 9.266 0.3123 -0.6112 0.7528 + 1976TIP3 OH260550 10.801 10.254 7.540 -0.4149 0.0254 -0.3215 + 1976TIP3 H160551 10.716 10.211 7.553 -0.5101 0.2166 -0.3085 + 1976TIP3 H260552 10.846 10.199 7.475 -0.1782 -0.5816 0.3519 + 1977TIP3 OH260553 8.252 8.393 8.083 0.3240 0.1718 0.1353 + 1977TIP3 H160554 8.326 8.452 8.070 0.3326 0.0945 -0.1788 + 1977TIP3 H260555 8.213 8.421 8.166 -0.0819 1.0545 -0.3462 + 1978TIP3 OH260556 3.007 2.852 8.052 0.2354 0.3506 -0.1335 + 1978TIP3 H160557 3.091 2.863 8.009 0.0925 1.0820 -0.2267 + 1978TIP3 H260558 3.013 2.905 8.131 0.2690 -0.4956 0.4433 + 1979TIP3 OH260559 1.447 5.728 11.943 0.0284 0.1234 0.5443 + 1979TIP3 H160560 1.480 5.817 11.953 0.5759 -0.2131 2.1684 + 1979TIP3 H260561 1.426 5.701 12.032 0.2991 -1.5218 0.1448 + 1980TIP3 OH260562 8.785 2.739 13.434 0.3901 0.1320 -0.2339 + 1980TIP3 H160563 8.774 2.659 13.485 2.4132 0.1227 0.2592 + 1980TIP3 H260564 8.714 2.737 13.370 -1.0577 -0.8146 1.3332 + 1981TIP3 OH260565 9.847 1.928 13.023 -0.2193 0.4404 0.2638 + 1981TIP3 H160566 9.856 2.021 13.006 0.3890 0.5565 1.1207 + 1981TIP3 H260567 9.768 1.921 13.077 -0.0802 0.5103 0.4816 + 1982TIP3 OH260568 1.306 10.507 9.498 0.0882 0.4198 0.3273 + 1982TIP3 H160569 1.334 10.501 9.590 -0.1255 -1.0352 0.3335 + 1982TIP3 H260570 1.248 10.583 9.495 1.2712 1.3809 1.0628 + 1983TIP3 OH260571 10.120 1.067 11.438 0.0199 0.0223 -0.2228 + 1983TIP3 H160572 10.042 1.123 11.441 0.4021 0.6165 -0.9639 + 1983TIP3 H260573 10.150 1.074 11.347 1.6035 0.7330 0.3253 + 1984TIP3 OH260574 11.351 4.712 14.065 -0.1503 0.3464 -0.6224 + 1984TIP3 H160575 11.305 4.672 14.139 -0.8923 0.5089 -0.9837 + 1984TIP3 H260576 11.392 4.790 14.102 0.1689 -0.0164 -0.2053 + 1985TIP3 OH260577 1.418 2.737 12.930 0.0196 -0.1636 -0.6285 + 1985TIP3 H160578 1.415 2.642 12.913 1.1617 -0.0716 -1.4094 + 1985TIP3 H260579 1.469 2.773 12.858 -1.5931 1.2573 -1.1424 + 1986TIP3 OH260580 3.812 7.726 7.750 -0.0995 0.1032 -0.0727 + 1986TIP3 H160581 3.736 7.776 7.780 -0.2568 0.1013 -0.4603 + 1986TIP3 H260582 3.835 7.670 7.825 -1.5423 -1.1517 -0.5263 + 1987TIP3 OH260583 4.506 1.567 12.620 -0.2676 -0.7505 -0.3645 + 1987TIP3 H160584 4.587 1.605 12.654 -0.1169 0.1955 -1.6930 + 1987TIP3 H260585 4.436 1.615 12.665 -0.0830 -0.4200 -0.4303 + 1988TIP3 OH260586 10.498 6.502 13.220 -0.0926 0.1711 -0.4311 + 1988TIP3 H160587 10.452 6.581 13.249 -0.0941 -0.9355 3.0736 + 1988TIP3 H260588 10.447 6.470 13.145 -1.6309 2.0600 -0.2545 + 1989TIP3 OH260589 11.059 9.702 8.754 -0.5891 0.5805 -0.0141 + 1989TIP3 H160590 11.040 9.752 8.834 0.4399 1.4506 -0.2976 + 1989TIP3 H260591 11.097 9.620 8.785 -1.5237 0.2960 0.4266 + 1990TIP3 OH260592 9.381 10.999 8.491 -0.2757 -0.0136 -0.1818 + 1990TIP3 H160593 9.442 10.998 8.565 1.8867 -0.1480 -1.8462 + 1990TIP3 H260594 9.303 10.954 8.524 0.1799 0.8251 2.3008 + 1991TIP3 OH260595 2.503 8.568 11.074 -0.3683 -0.0536 0.3537 + 1991TIP3 H160596 2.503 8.627 10.998 0.2200 1.7481 1.6974 + 1991TIP3 H260597 2.587 8.521 11.066 0.4544 1.2920 0.7117 + 1992TIP3 OH260598 8.506 4.411 12.377 -0.0638 -0.1968 0.0613 + 1992TIP3 H160599 8.552 4.493 12.359 -1.5899 0.6347 -0.2230 + 1992TIP3 H260600 8.415 4.437 12.394 -0.2739 -1.6825 1.5371 + 1993TIP3 OH260601 11.171 11.178 7.409 -0.3525 0.0984 -0.2222 + 1993TIP3 H160602 11.263 11.196 7.427 -0.2498 -0.5629 -0.0416 + 1993TIP3 H260603 11.171 11.092 7.365 -0.9723 -0.5307 0.9574 + 1994TIP3 OH260604 1.743 11.363 11.755 0.3289 -0.2660 -0.6822 + 1994TIP3 H160605 1.648 11.352 11.745 0.0156 -0.6078 1.8822 + 1994TIP3 H260606 1.772 11.281 11.794 1.3109 0.5497 0.3809 + 1995TIP3 OH260607 3.419 10.497 12.610 -0.0532 0.2891 -0.3014 + 1995TIP3 H160608 3.377 10.423 12.568 -2.7042 1.5641 -0.1047 + 1995TIP3 H260609 3.398 10.572 12.554 2.6235 0.9625 -0.5531 + 1996TIP3 OH260610 10.720 3.327 8.768 -0.2351 0.2982 0.0388 + 1996TIP3 H160611 10.672 3.270 8.708 -1.6240 1.6381 -0.1919 + 1996TIP3 H260612 10.711 3.415 8.729 1.7973 0.6952 0.3988 + 1997TIP3 OH260613 6.012 8.913 15.272 -0.1636 0.1996 -0.9147 + 1997TIP3 H160614 6.001 8.819 15.286 0.5314 0.0157 -1.5228 + 1997TIP3 H260615 6.026 8.921 15.177 0.7486 0.8011 -0.7482 + 1998TIP3 OH260616 4.428 3.279 12.631 -0.2391 -0.1503 -0.3098 + 1998TIP3 H160617 4.455 3.322 12.550 1.1187 1.5074 0.9537 + 1998TIP3 H260618 4.509 3.249 12.671 -1.0555 -2.9282 -0.5295 + 1999TIP3 OH260619 7.312 2.506 14.470 -0.1052 -0.0699 -0.1642 + 1999TIP3 H160620 7.320 2.491 14.564 -1.4621 0.3062 0.0318 + 1999TIP3 H260621 7.284 2.598 14.463 1.6281 0.4340 -1.0285 + 2000TIP3 OH260622 11.502 1.968 7.120 0.5293 -0.0977 0.4166 + 2000TIP3 H160623 11.479 1.975 7.028 -1.4082 -4.4825 0.3044 + 2000TIP3 H260624 11.598 1.968 7.121 0.5880 0.1622 -1.5603 + 2001TIP3 OH260625 1.084 5.317 11.124 0.7340 0.3097 -0.0696 + 2001TIP3 H160626 1.139 5.258 11.177 -0.5943 -0.7549 0.1683 + 2001TIP3 H260627 1.143 5.348 11.055 1.3499 -1.7387 -0.5412 + 2002TIP3 OH260628 7.193 0.551 13.167 -0.7344 -0.1410 -0.0366 + 2002TIP3 H160629 7.152 0.558 13.081 -0.4374 1.3686 -0.0837 + 2002TIP3 H260630 7.120 0.554 13.229 -0.8259 0.5966 -0.1793 + 2003TIP3 OH260631 6.048 5.062 11.190 -0.2575 0.3675 0.4313 + 2003TIP3 H160632 6.081 5.105 11.111 1.8696 -0.5166 0.7795 + 2003TIP3 H260633 5.987 4.995 11.158 -1.2299 1.5567 -0.2800 + 2004TIP3 OH260634 7.101 2.167 10.403 -0.2240 -0.1574 -0.4669 + 2004TIP3 H160635 7.075 2.085 10.443 1.0484 -0.1109 0.5000 + 2004TIP3 H260636 7.175 2.145 10.346 -0.6596 0.1296 -1.1677 + 2005TIP3 OH260637 3.085 8.577 11.825 -0.1197 -0.2577 0.2360 + 2005TIP3 H160638 3.039 8.660 11.815 0.0543 -0.0884 0.7760 + 2005TIP3 H260639 3.111 8.552 11.736 -1.0759 -0.2581 -0.0468 + 2006TIP3 OH260640 1.455 4.238 11.660 0.3000 -0.2047 -0.7357 + 2006TIP3 H160641 1.394 4.287 11.716 -0.1718 -0.4304 -1.0416 + 2006TIP3 H260642 1.522 4.302 11.637 0.1437 0.0695 -0.4449 + 2007TIP3 OH260643 8.800 4.423 7.827 -0.5964 -0.1496 0.3095 + 2007TIP3 H160644 8.740 4.494 7.803 0.7492 1.1655 0.6633 + 2007TIP3 H260645 8.813 4.434 7.921 1.8216 0.9737 -0.0864 + 2008TIP3 OH260646 6.044 7.134 7.559 0.2456 0.6498 0.4101 + 2008TIP3 H160647 6.009 7.068 7.620 -0.4164 0.3850 -0.2445 + 2008TIP3 H260648 5.970 7.192 7.541 0.5894 1.0552 0.2837 + 2009TIP3 OH260649 6.181 4.523 13.054 -0.2309 0.9295 0.3697 + 2009TIP3 H160650 6.270 4.488 13.046 -0.3252 0.5394 0.9471 + 2009TIP3 H260651 6.191 4.600 13.111 -0.0662 1.6986 -0.6705 + 2010TIP3 OH260652 8.451 10.430 10.759 -0.3098 0.3896 -0.2894 + 2010TIP3 H160653 8.401 10.441 10.678 -0.2324 3.2270 -0.0408 + 2010TIP3 H260654 8.385 10.410 10.825 -0.9782 2.3965 -0.2897 + 2011TIP3 OH260655 8.483 4.932 11.206 -0.2425 0.2151 0.4479 + 2011TIP3 H160656 8.450 4.896 11.289 -1.1137 -1.8166 -0.6966 + 2011TIP3 H260657 8.404 4.945 11.153 0.4688 -1.4353 -1.1145 + 2012TIP3 OH260658 11.300 0.889 9.277 -0.4683 0.0732 -0.4303 + 2012TIP3 H160659 11.378 0.857 9.233 0.9891 -0.8562 2.5090 + 2012TIP3 H260660 11.322 0.977 9.306 -2.1515 1.4878 -3.0955 + 2013TIP3 OH260661 0.724 2.090 10.997 0.2310 0.4165 -0.5494 + 2013TIP3 H160662 0.805 2.093 11.048 -0.4504 1.2652 0.5355 + 2013TIP3 H260663 0.697 2.182 10.990 -0.5605 0.1550 -1.0129 + 2014TIP3 OH260664 11.055 6.732 13.914 0.0371 0.1806 0.1658 + 2014TIP3 H160665 11.070 6.677 13.837 -0.5295 1.7639 -1.1584 + 2014TIP3 H260666 11.037 6.819 13.877 -1.2091 0.7865 2.0597 + 2015TIP3 OH260667 3.963 9.810 8.604 0.4953 0.2949 0.7142 + 2015TIP3 H160668 4.040 9.863 8.583 0.7290 0.5777 2.1692 + 2015TIP3 H260669 3.917 9.860 8.671 -0.5441 -0.2460 0.4144 + 2016TIP3 OH260670 4.024 5.404 9.560 -0.2484 0.2639 -0.2918 + 2016TIP3 H160671 3.989 5.344 9.495 -0.8379 0.5309 -0.2314 + 2016TIP3 H260672 4.109 5.367 9.584 -0.1272 0.0447 -1.0405 + 2017TIP3 OH260673 2.493 0.850 13.416 -0.6009 -0.4233 0.1198 + 2017TIP3 H160674 2.490 0.902 13.336 -0.1480 0.2749 0.5386 + 2017TIP3 H260675 2.426 0.782 13.404 -1.2296 0.2777 -0.4320 + 2018TIP3 OH260676 3.088 8.593 14.173 0.5393 0.2184 -0.0899 + 2018TIP3 H160677 3.048 8.653 14.110 0.1858 -0.4590 -0.5271 + 2018TIP3 H260678 3.059 8.625 14.258 1.2036 1.2798 -0.2411 + 2019TIP3 OH260679 10.175 9.099 10.192 -0.0132 0.2216 0.0296 + 2019TIP3 H160680 10.232 9.025 10.171 3.3481 2.5735 -0.0940 + 2019TIP3 H260681 10.170 9.149 10.111 -1.9262 0.3538 0.1949 + 2020TIP3 OH260682 10.591 6.139 13.103 -0.3039 0.4304 0.6166 + 2020TIP3 H160683 10.579 6.045 13.091 -1.8976 0.3274 2.4706 + 2020TIP3 H260684 10.610 6.172 13.015 -0.6706 -1.4697 -0.2388 + 2021TIP3 OH260685 5.662 1.774 10.822 -0.4625 -0.5351 0.4077 + 2021TIP3 H160686 5.610 1.806 10.895 -1.6416 1.4682 -1.1932 + 2021TIP3 H260687 5.601 1.768 10.749 1.0237 -0.5863 -0.9028 + 2022TIP3 OH260688 3.049 1.163 12.178 -0.1614 -0.1516 -0.3512 + 2022TIP3 H160689 3.096 1.242 12.150 -0.3397 0.5195 1.1477 + 2022TIP3 H260690 3.096 1.091 12.137 1.7614 0.5396 0.5100 + 2023TIP3 OH260691 9.384 10.050 7.824 -0.4800 0.2668 0.1377 + 2023TIP3 H160692 9.423 9.963 7.826 1.5902 1.1210 0.3224 + 2023TIP3 H260693 9.317 10.045 7.756 -0.2564 -1.3977 -0.0046 + 2024TIP3 OH260694 1.680 4.075 11.267 0.8855 -0.9116 0.2830 + 2024TIP3 H160695 1.761 4.027 11.252 1.3510 -0.2131 0.4810 + 2024TIP3 H260696 1.611 4.016 11.238 1.4819 -1.3945 -0.1865 + 2025TIP3 OH260697 11.319 5.989 8.387 0.1275 0.5897 0.4254 + 2025TIP3 H160698 11.370 6.059 8.430 -0.0152 0.6049 0.5685 + 2025TIP3 H260699 11.382 5.947 8.329 0.3053 0.6158 0.5960 + 2026TIP3 OH260700 2.043 2.888 13.531 -0.2162 -0.0096 0.1148 + 2026TIP3 H160701 2.016 2.802 13.500 1.1774 0.0873 -1.5659 + 2026TIP3 H260702 1.961 2.934 13.549 -1.1474 -0.5071 -2.4014 + 2027TIP3 OH260703 6.799 7.972 10.934 0.2390 0.0947 0.4773 + 2027TIP3 H160704 6.761 7.897 10.980 1.2184 -0.9200 -0.3010 + 2027TIP3 H260705 6.724 8.026 10.910 -0.4180 -0.2304 1.7421 + 2028TIP3 OH260706 4.272 8.010 9.896 0.0610 0.6865 -0.3033 + 2028TIP3 H160707 4.295 8.063 9.819 2.7106 -1.2958 -1.0269 + 2028TIP3 H260708 4.228 7.933 9.859 2.8658 -1.1178 -0.1632 + 2029TIP3 OH260709 0.505 11.360 12.893 0.2017 0.0975 -0.0366 + 2029TIP3 H160710 0.489 11.332 12.983 0.6495 1.8004 0.6119 + 2029TIP3 H260711 0.593 11.329 12.873 -0.1304 -0.8078 -0.1109 + 2030TIP3 OH260712 0.669 1.226 9.431 0.1273 -0.9255 0.3585 + 2030TIP3 H160713 0.607 1.158 9.456 -0.3515 -0.0930 1.5335 + 2030TIP3 H260714 0.618 1.307 9.436 -0.3902 -0.6426 -4.4149 + 2031TIP3 OH260715 7.810 8.086 11.111 0.0755 0.0930 -0.1003 + 2031TIP3 H160716 7.761 8.012 11.148 0.1031 -0.2576 -0.7580 + 2031TIP3 H260717 7.813 8.068 11.017 0.8853 0.4552 -0.1496 + 2032TIP3 OH260718 6.760 5.353 10.228 0.6337 1.0292 0.0883 + 2032TIP3 H160719 6.679 5.373 10.275 0.5356 1.2690 -0.1836 + 2032TIP3 H260720 6.733 5.335 10.138 0.7147 -0.3160 0.3054 + 2033TIP3 OH260721 10.790 7.571 10.630 0.4776 0.1981 -0.4048 + 2033TIP3 H160722 10.826 7.575 10.719 1.2876 -0.2049 -0.7044 + 2033TIP3 H260723 10.781 7.662 10.603 -2.3836 0.4897 1.0806 + 2034TIP3 OH260724 2.326 1.341 13.089 -0.8784 0.0484 -0.2655 + 2034TIP3 H160725 2.299 1.387 13.169 -1.7070 0.9739 -1.0599 + 2034TIP3 H260726 2.248 1.293 13.062 -0.0718 -1.7393 0.4582 + 2035TIP3 OH260727 0.394 0.043 11.925 0.1400 -0.4230 -0.6861 + 2035TIP3 H160728 0.346 -0.040 11.927 -1.7438 0.6277 1.4270 + 2035TIP3 H260729 0.399 0.066 11.833 -0.2734 -2.3224 -1.2274 + 2036TIP3 OH260730 10.763 3.782 11.349 -0.3679 -0.3433 0.0027 + 2036TIP3 H160731 10.784 3.689 11.361 -0.4115 -0.0676 3.0234 + 2036TIP3 H260732 10.699 3.801 11.417 0.5414 2.1711 0.2610 + 2037TIP3 OH260733 6.230 9.618 8.853 -0.3054 0.4658 0.8705 + 2037TIP3 H160734 6.291 9.626 8.927 -0.8394 -2.0250 1.6822 + 2037TIP3 H260735 6.274 9.559 8.792 -1.0363 0.2805 0.5124 + 2038TIP3 OH260736 10.267 1.698 11.110 -0.3536 0.8778 0.3783 + 2038TIP3 H160737 10.345 1.664 11.152 -1.2121 0.2451 1.5242 + 2038TIP3 H260738 10.234 1.625 11.057 -0.4730 0.9611 0.3371 + 2039TIP3 OH260739 1.538 6.316 13.825 0.7916 -0.0641 -0.2418 + 2039TIP3 H160740 1.583 6.244 13.869 2.2499 -0.5077 -2.3356 + 2039TIP3 H260741 1.550 6.299 13.731 0.4972 2.4755 -0.8163 + 2040TIP3 OH260742 9.790 7.041 12.413 0.0596 -0.1151 0.0012 + 2040TIP3 H160743 9.818 6.969 12.357 1.9295 0.5992 -0.0598 + 2040TIP3 H260744 9.735 7.095 12.356 0.1963 -0.5011 -0.5076 + 2041TIP3 OH260745 2.566 4.936 11.218 -0.1516 0.6540 -0.1200 + 2041TIP3 H160746 2.581 5.030 11.204 0.6425 0.5169 -0.2626 + 2041TIP3 H260747 2.567 4.899 11.129 -0.4092 0.4976 -0.0593 + 2042TIP3 OH260748 9.596 5.817 9.725 0.6444 -0.9941 0.1494 + 2042TIP3 H160749 9.669 5.802 9.665 -1.2469 0.3319 -2.6587 + 2042TIP3 H260750 9.526 5.761 9.693 -0.4618 -0.2064 1.1069 + 2043TIP3 OH260751 8.623 0.001 7.687 1.1178 -0.1556 -0.3333 + 2043TIP3 H160752 8.649 0.069 7.625 -1.7772 1.1842 -0.1899 + 2043TIP3 H260753 8.656 0.031 7.771 -1.1465 1.7960 -0.0566 + 2044TIP3 OH260754 0.569 3.300 7.164 0.0310 0.6187 -0.3676 + 2044TIP3 H160755 0.588 3.278 7.073 1.5053 -1.5713 0.3738 + 2044TIP3 H260756 0.493 3.358 7.160 -0.3832 0.0074 -2.9457 + 2045TIP3 OH260757 9.855 2.445 13.320 -0.6202 -0.3877 -0.0177 + 2045TIP3 H160758 9.873 2.480 13.407 1.2536 -2.1710 0.4042 + 2045TIP3 H260759 9.906 2.502 13.261 -1.5004 0.5205 0.0704 + 2046TIP3 OH260760 3.304 2.288 9.764 -0.2771 -0.2775 -0.3863 + 2046TIP3 H160761 3.245 2.223 9.726 -1.6868 0.4447 0.4807 + 2046TIP3 H260762 3.339 2.335 9.688 -0.7342 -0.7768 -0.9239 + 2047TIP3 OH260763 10.812 4.392 8.908 0.2435 -0.6536 0.1807 + 2047TIP3 H160764 10.728 4.375 8.950 0.6158 -0.7117 0.9195 + 2047TIP3 H260765 10.872 4.406 8.981 0.7339 0.0556 -0.3463 + 2048TIP3 OH260766 5.337 1.027 10.178 0.1827 0.1217 0.4006 + 2048TIP3 H160767 5.316 1.114 10.212 0.3877 0.2071 0.3059 + 2048TIP3 H260768 5.377 1.043 10.093 2.7319 0.0845 1.5134 + 2049TIP3 OH260769 11.083 6.306 10.047 -0.3236 0.2897 0.2027 + 2049TIP3 H160770 11.102 6.364 10.120 -2.1575 0.5666 0.5042 + 2049TIP3 H260771 10.987 6.303 10.042 -0.2972 0.9520 -2.7154 + 2050TIP3 OH260772 6.186 11.258 10.529 -0.0697 0.2750 0.6888 + 2050TIP3 H160773 6.119 11.255 10.598 -2.2043 0.2839 -1.2716 + 2050TIP3 H260774 6.204 11.351 10.517 -2.5602 0.6215 -1.2455 + 2051TIP3 OH260775 2.947 1.108 13.448 0.4307 0.0137 -0.2249 + 2051TIP3 H160776 2.906 1.073 13.368 0.8133 -3.7137 0.9848 + 2051TIP3 H260777 2.873 1.123 13.507 0.3614 -1.4516 0.1122 + 2052TIP3 OH260778 5.351 0.112 10.214 -0.3684 0.6891 -0.1384 + 2052TIP3 H160779 5.422 0.120 10.278 0.6010 -2.4331 -0.6411 + 2052TIP3 H260780 5.365 0.185 10.154 -0.0153 2.4245 1.9381 + 2053TIP3 OH260781 1.536 4.024 14.679 -0.4823 0.0152 -0.0669 + 2053TIP3 H160782 1.473 4.027 14.751 0.8495 -1.0334 1.2256 + 2053TIP3 H260783 1.609 3.973 14.715 -0.1078 -1.2480 -2.4476 + 2054TIP3 OH260784 2.599 2.471 13.057 -0.0715 -0.5006 -0.3282 + 2054TIP3 H160785 2.685 2.511 13.067 0.9292 -2.3970 -0.7572 + 2054TIP3 H260786 2.612 2.403 12.990 -1.8279 -1.0274 -0.1882 + 2055TIP3 OH260787 6.010 5.798 9.752 -0.0184 -0.0889 0.2740 + 2055TIP3 H160788 5.954 5.873 9.770 0.1689 0.3234 -0.8072 + 2055TIP3 H260789 5.950 5.730 9.721 -0.1169 -0.2000 0.7023 + 2056TIP3 OH260790 6.505 3.368 14.044 0.2872 -0.2137 -0.0915 + 2056TIP3 H160791 6.504 3.327 14.130 -0.7066 1.5154 0.7904 + 2056TIP3 H260792 6.434 3.325 13.996 0.0960 -0.3974 0.3531 + 2057TIP3 OH260793 0.753 10.450 11.593 0.4181 0.1117 -0.4430 + 2057TIP3 H160794 0.829 10.504 11.613 0.3071 0.5260 -1.0963 + 2057TIP3 H260795 0.723 10.418 11.678 2.6334 -1.8918 -0.3229 + 2058TIP3 OH260796 9.074 11.493 13.125 -0.2260 -0.0625 -0.3054 + 2058TIP3 H160797 9.030 11.542 13.055 -1.3255 -0.6565 -0.0462 + 2058TIP3 H260798 9.151 11.546 13.145 -0.1653 0.3916 -1.5970 + 2059TIP3 OH260799 9.135 7.733 14.374 1.0617 0.0950 -0.6600 + 2059TIP3 H160800 9.205 7.734 14.439 -1.2035 0.3704 1.9545 + 2059TIP3 H260801 9.135 7.644 14.339 1.3050 -0.5639 0.9659 + 2060TIP3 OH260802 3.852 4.555 8.866 -0.4944 -0.2403 -0.4466 + 2060TIP3 H160803 3.870 4.560 8.960 -1.3069 0.6017 -0.3231 + 2060TIP3 H260804 3.925 4.504 8.831 -0.8626 -1.6930 0.8135 + 2061TIP3 OH260805 4.704 5.696 8.170 0.6572 0.7554 0.2867 + 2061TIP3 H160806 4.742 5.614 8.203 -1.0011 0.9987 3.2010 + 2061TIP3 H260807 4.771 5.762 8.190 0.4009 0.6296 1.6698 + 2062TIP3 OH260808 6.721 5.475 11.359 -0.0245 -0.3735 0.8652 + 2062TIP3 H160809 6.713 5.520 11.443 2.6219 -1.6489 1.9121 + 2062TIP3 H260810 6.764 5.538 11.302 0.5371 -0.3633 1.2878 + 2063TIP3 OH260811 5.028 9.349 11.749 0.3709 0.7190 -0.1504 + 2063TIP3 H160812 5.057 9.264 11.780 -0.3251 0.8085 0.7919 + 2063TIP3 H260813 4.934 9.350 11.766 0.5476 2.1161 0.9615 + 2064TIP3 OH260814 0.986 6.922 11.449 -0.5070 -0.0102 0.3093 + 2064TIP3 H160815 1.073 6.944 11.417 0.3712 1.6495 3.4094 + 2064TIP3 H260816 0.991 6.829 11.472 0.7506 0.2524 1.1911 + 2065TIP3 OH260817 0.452 4.546 7.733 -0.1709 0.1590 -0.6171 + 2065TIP3 H160818 0.372 4.497 7.750 -0.3219 0.6110 -0.0207 + 2065TIP3 H260819 0.423 4.636 7.723 0.0983 0.1377 -1.7716 + 2066TIP3 OH260820 0.144 3.522 13.536 0.1020 -0.2134 0.6485 + 2066TIP3 H160821 0.228 3.480 13.552 -1.1762 -2.6756 1.3815 + 2066TIP3 H260822 0.104 3.470 13.466 -0.8371 0.9125 0.3185 + 2067TIP3 OH260823 5.580 11.011 12.593 0.0607 -0.1358 -0.0739 + 2067TIP3 H160824 5.560 11.031 12.502 2.3131 -2.1306 -1.1505 + 2067TIP3 H260825 5.673 10.988 12.592 0.3885 0.6172 2.9228 + 2068TIP3 OH260826 4.655 10.595 11.475 0.6898 -0.1062 0.2671 + 2068TIP3 H160827 4.640 10.502 11.492 1.1703 0.0687 1.8603 + 2068TIP3 H260828 4.661 10.602 11.380 -0.6151 -1.4999 0.0397 + 2069TIP3 OH260829 2.824 9.987 10.905 0.2221 0.1271 -0.0869 + 2069TIP3 H160830 2.916 9.981 10.877 0.1101 0.5047 -0.5465 + 2069TIP3 H260831 2.808 10.081 10.913 -0.1194 0.0587 0.0262 + 2070TIP3 OH260832 5.250 11.401 13.199 -0.3977 0.3279 0.4799 + 2070TIP3 H160833 5.169 11.351 13.192 -1.2063 1.4800 1.2287 + 2070TIP3 H260834 5.282 11.408 13.109 -0.5818 -0.9783 0.2926 + 2071TIP3 OH260835 7.792 0.958 11.872 0.0486 -0.4253 -1.0703 + 2071TIP3 H160836 7.836 0.912 11.801 -0.5414 -1.7865 -0.5787 + 2071TIP3 H260837 7.756 0.889 11.927 -0.1366 0.6147 0.1629 + 2072TIP3 OH260838 9.639 8.098 14.364 -0.7076 -0.1953 0.5586 + 2072TIP3 H160839 9.679 8.114 14.450 2.9889 1.4198 -1.2176 + 2072TIP3 H260840 9.645 8.003 14.353 -1.4442 -0.4610 2.1114 + 2073TIP3 OH260841 5.401 2.275 12.509 0.5955 0.0086 0.6128 + 2073TIP3 H160842 5.437 2.265 12.421 2.0810 0.8877 1.0685 + 2073TIP3 H260843 5.459 2.223 12.565 -0.9132 -1.3507 0.9831 + 2074TIP3 OH260844 6.443 5.995 10.671 0.1950 0.0772 0.1768 + 2074TIP3 H160845 6.479 6.059 10.610 0.1031 0.1242 0.1728 + 2074TIP3 H260846 6.353 5.980 10.640 0.0243 0.3730 0.5107 + 2075TIP3 OH260847 1.096 0.395 12.670 -0.1886 -0.5227 0.1396 + 2075TIP3 H160848 1.089 0.450 12.748 0.0684 0.3896 -0.4676 + 2075TIP3 H260849 1.058 0.448 12.600 1.9648 -0.2436 -0.8815 + 2076TIP3 OH260850 8.503 2.369 8.182 0.1876 -0.4323 0.1964 + 2076TIP3 H160851 8.584 2.396 8.141 0.8984 -2.2396 0.3021 + 2076TIP3 H260852 8.498 2.419 8.263 0.5845 0.5423 -0.3725 + 2077TIP3 OH260853 9.820 6.065 12.428 -0.1833 0.4857 -0.7870 + 2077TIP3 H160854 9.819 6.142 12.485 1.3491 0.1496 -0.2506 + 2077TIP3 H260855 9.805 5.992 12.487 0.3407 0.2247 -0.9711 + 2078TIP3 OH260856 3.194 3.802 9.895 0.5254 -0.6263 -0.0172 + 2078TIP3 H160857 3.253 3.877 9.902 0.4016 -0.6408 1.5013 + 2078TIP3 H260858 3.239 3.742 9.835 1.7704 -0.3727 0.6249 + 2079TIP3 OH260859 2.498 8.284 10.821 0.2057 -0.2227 -0.4834 + 2079TIP3 H160860 2.494 8.375 10.791 -1.1777 -0.1139 -0.0492 + 2079TIP3 H260861 2.456 8.233 10.751 -2.3176 -0.0571 0.7919 + 2080TIP3 OH260862 7.848 2.709 11.936 -0.2727 -0.2702 0.1502 + 2080TIP3 H160863 7.808 2.634 11.891 -1.8321 -0.3903 1.6094 + 2080TIP3 H260864 7.815 2.785 11.889 1.4866 -0.4471 -1.4733 + 2081TIP3 OH260865 3.228 4.154 8.936 0.3058 0.4492 -0.0048 + 2081TIP3 H160866 3.283 4.155 9.015 -0.4195 2.1787 0.5326 + 2081TIP3 H260867 3.283 4.197 8.870 0.9223 -1.0208 -0.4778 + 2082TIP3 OH260868 2.573 1.661 7.923 0.5045 -0.4096 -0.7879 + 2082TIP3 H160869 2.482 1.632 7.932 1.3275 -3.3554 -1.1086 + 2082TIP3 H260870 2.598 1.687 8.012 0.3926 -3.1468 0.1363 + 2083TIP3 OH260871 0.622 3.813 11.891 0.1038 0.0053 -0.5459 + 2083TIP3 H160872 0.578 3.729 11.902 2.7109 -1.6402 -1.6370 + 2083TIP3 H260873 0.556 3.878 11.915 -2.0912 -2.3081 0.1608 + 2084TIP3 OH260874 3.873 8.833 7.690 -0.1149 0.0057 0.0607 + 2084TIP3 H160875 3.783 8.866 7.685 -0.3229 -0.7295 -2.0875 + 2084TIP3 H260876 3.926 8.904 7.654 -0.0899 -0.3338 -0.5887 + 2085TIP3 OH260877 4.822 3.803 12.016 0.1097 0.0580 0.1571 + 2085TIP3 H160878 4.843 3.771 11.929 1.2603 -1.1087 0.8284 + 2085TIP3 H260879 4.884 3.874 12.031 -0.1544 0.3251 -0.0032 + 2086TIP3 OH260880 1.208 1.816 7.796 -0.3027 -0.0151 -0.1233 + 2086TIP3 H160881 1.208 1.790 7.703 0.5136 -1.5109 0.2573 + 2086TIP3 H260882 1.299 1.840 7.814 -0.1477 -1.0832 0.6096 + 2087TIP3 OH260883 6.304 8.036 10.618 0.0111 0.0520 -0.1716 + 2087TIP3 H160884 6.385 7.989 10.638 0.9428 1.6620 -0.0569 + 2087TIP3 H260885 6.267 7.988 10.543 1.6220 -0.0769 -0.9271 + 2088TIP3 OH260886 9.514 7.467 10.358 0.2108 0.7442 0.0372 + 2088TIP3 H160887 9.512 7.546 10.305 1.3404 1.2774 0.7489 + 2088TIP3 H260888 9.583 7.483 10.423 -1.1496 0.1681 1.7196 + 2089TIP3 OH260889 5.068 11.095 9.985 -0.0152 0.2831 -0.6866 + 2089TIP3 H160890 5.085 11.148 10.063 -1.0529 0.4899 -0.5866 + 2089TIP3 H260891 5.046 11.008 10.019 0.2736 0.1673 -0.7898 + 2090TIP3 OH260892 8.644 1.491 12.469 0.1852 0.5393 -0.6000 + 2090TIP3 H160893 8.561 1.478 12.425 -0.4775 2.0621 0.1347 + 2090TIP3 H260894 8.634 1.573 12.517 1.6821 0.1407 0.4885 + 2091TIP3 OH260895 1.184 10.243 10.337 -0.0668 -0.1517 0.4104 + 2091TIP3 H160896 1.187 10.152 10.366 -1.7445 -0.2401 0.4168 + 2091TIP3 H260897 1.097 10.252 10.296 0.0001 1.4802 0.5619 + 2092TIP3 OH260898 10.849 4.160 10.290 -0.2232 0.0492 -0.1169 + 2092TIP3 H160899 10.909 4.089 10.268 -0.5690 -0.4617 0.5621 + 2092TIP3 H260900 10.795 4.125 10.361 -1.4756 0.4371 -0.8657 + 2093TIP3 OH260901 4.425 4.760 13.203 0.2295 -0.0137 0.1911 + 2093TIP3 H160902 4.509 4.734 13.240 0.9043 1.9535 0.1162 + 2093TIP3 H260903 4.420 4.713 13.120 1.2772 -0.0954 0.1608 + 2094TIP3 OH260904 5.046 0.400 9.178 0.1038 -0.7764 0.6450 + 2094TIP3 H160905 5.120 0.340 9.168 0.1515 -0.5499 -0.4504 + 2094TIP3 H260906 5.083 0.475 9.224 0.2974 -1.1196 1.0549 + 2095TIP3 OH260907 0.598 6.248 12.834 1.0621 0.1027 -0.4202 + 2095TIP3 H160908 0.558 6.260 12.921 -1.1446 -1.1691 -1.1744 + 2095TIP3 H260909 0.635 6.160 12.838 2.1923 0.5686 -0.3516 + 2096TIP3 OH260910 3.113 9.549 10.884 0.1082 -0.4560 0.2068 + 2096TIP3 H160911 3.179 9.580 10.946 -0.0095 1.2086 -0.4487 + 2096TIP3 H260912 3.046 9.509 10.938 0.5820 -0.1024 1.0702 + 2097TIP3 OH260913 1.018 2.314 9.670 0.3790 -0.2520 -0.1948 + 2097TIP3 H160914 1.053 2.225 9.672 0.5371 -0.1762 0.7563 + 2097TIP3 H260915 1.078 2.362 9.613 1.8730 -0.1200 1.4002 + 2098TIP3 OH260916 1.555 2.825 7.395 0.2497 -0.4621 0.1837 + 2098TIP3 H160917 1.609 2.760 7.440 -1.2977 -0.8593 1.5432 + 2098TIP3 H260918 1.475 2.778 7.372 0.6683 -0.0735 -2.4155 + 2099TIP3 OH260919 5.446 4.515 9.534 0.0625 -0.3246 -0.2463 + 2099TIP3 H160920 5.435 4.427 9.501 -0.9608 -0.4489 0.3678 + 2099TIP3 H260921 5.504 4.558 9.471 1.6398 -1.8020 0.1445 + 2100TIP3 OH260922 0.580 4.632 11.320 0.3820 -0.5262 -0.2312 + 2100TIP3 H160923 0.586 4.544 11.282 0.6894 -0.6103 0.0032 + 2100TIP3 H260924 0.623 4.623 11.405 -0.7833 -0.4763 0.3679 + 2101TIP3 OH260925 5.382 3.537 11.279 0.1736 -0.0275 0.3753 + 2101TIP3 H160926 5.450 3.567 11.340 -0.4417 -1.3891 1.8054 + 2101TIP3 H260927 5.427 3.478 11.219 0.0206 -2.6730 2.6351 + 2102TIP3 OH260928 10.984 9.845 10.851 0.9750 -0.4663 0.1766 + 2102TIP3 H160929 10.982 9.867 10.944 2.6302 -0.4901 0.2513 + 2102TIP3 H260930 11.057 9.897 10.816 0.2395 -0.2820 -1.1601 + 2103TIP3 OH260931 7.082 10.036 9.590 -0.1847 -0.3395 0.2155 + 2103TIP3 H160932 7.078 9.958 9.645 -2.0535 -0.1374 0.4340 + 2103TIP3 H260933 6.992 10.048 9.560 0.5739 0.2032 -2.0057 + 2104TIP3 OH260934 1.808 0.809 8.614 0.3170 0.0138 -0.2981 + 2104TIP3 H160935 1.792 0.832 8.705 -0.1925 -0.7827 -0.1822 + 2104TIP3 H260936 1.721 0.807 8.573 0.1625 -2.7889 -0.0275 + 2105TIP3 OH260937 4.657 11.587 8.894 0.3688 0.5818 -0.4370 + 2105TIP3 H160938 4.631 11.496 8.879 0.1768 0.5207 0.2101 + 2105TIP3 H260939 4.606 11.638 8.831 0.5039 0.2426 -0.8249 + 2106TIP3 OH260940 4.801 5.995 7.796 0.3047 -0.5870 -0.0168 + 2106TIP3 H160941 4.775 5.971 7.885 -0.1106 0.8979 0.2905 + 2106TIP3 H260942 4.724 5.976 7.743 -0.0229 0.0700 0.2211 + 2107TIP3 OH260943 4.388 5.643 11.930 -0.0075 0.0455 -0.3120 + 2107TIP3 H160944 4.444 5.596 11.868 2.4177 0.5220 1.3390 + 2107TIP3 H260945 4.378 5.582 12.003 -3.6190 -0.8936 -1.4169 + 2108TIP3 OH260946 7.202 1.316 10.137 0.2420 -0.3061 -0.8447 + 2108TIP3 H160947 7.220 1.342 10.228 2.4754 1.1532 -1.6056 + 2108TIP3 H260948 7.179 1.223 10.143 1.7243 -0.6283 1.1023 + 2109TIP3 OH260949 2.148 0.462 8.538 0.9445 0.6975 0.1478 + 2109TIP3 H160950 2.221 0.439 8.595 -0.1640 1.7821 2.1381 + 2109TIP3 H260951 2.146 0.558 8.539 -0.4230 0.6919 0.0690 + 2110TIP3 OH260952 1.296 8.744 11.652 0.2356 -0.0671 0.2041 + 2110TIP3 H160953 1.275 8.783 11.737 -0.0798 1.6952 -0.6465 + 2110TIP3 H260954 1.368 8.798 11.618 -0.3289 -0.0871 -1.0865 + 2111TIP3 OH260955 4.010 9.681 11.031 0.5272 -0.5474 -0.1776 + 2111TIP3 H160956 4.073 9.714 11.096 0.5280 -1.7005 0.4362 + 2111TIP3 H260957 4.061 9.619 10.979 0.5093 0.3327 -1.2688 + 2112TIP3 OH260958 9.984 6.541 11.014 0.8367 0.0163 0.1544 + 2112TIP3 H160959 9.956 6.605 10.949 2.0055 0.7735 0.3530 + 2112TIP3 H260960 10.057 6.495 10.972 0.2444 -0.9300 0.1543 + 2113TIP3 OH260961 10.480 4.865 9.185 0.3047 1.0037 -0.5766 + 2113TIP3 H160962 10.401 4.846 9.236 1.2376 -0.2199 0.4692 + 2113TIP3 H260963 10.509 4.780 9.152 0.4332 1.6183 -2.1078 + 2114TIP3 OH260964 8.912 10.476 9.367 -0.0214 -0.0006 0.4264 + 2114TIP3 H160965 8.830 10.504 9.327 0.0005 1.9829 1.6231 + 2114TIP3 H260966 8.973 10.547 9.349 0.9868 -0.7238 0.8881 + 2115TIP3 OH260967 2.357 8.974 13.026 0.2509 0.2117 -0.2752 + 2115TIP3 H160968 2.392 8.898 12.980 0.9394 -0.4325 1.2523 + 2115TIP3 H260969 2.431 9.009 13.074 -0.2167 1.4844 -0.4448 + 2116TIP3 OH260970 10.043 9.804 8.645 -0.2124 -0.0618 -0.3549 + 2116TIP3 H160971 9.957 9.844 8.631 -0.4631 -0.7602 -0.8481 + 2116TIP3 H260972 10.063 9.822 8.737 0.0177 1.8159 -0.7299 + 2117TIP3 OH260973 2.175 2.118 10.971 -0.2419 -0.0470 -0.3447 + 2117TIP3 H160974 2.231 2.044 10.947 -1.3584 -0.7649 -0.8364 + 2117TIP3 H260975 2.179 2.122 11.067 -0.8828 -1.3373 -0.2499 + 2118TIP3 OH260976 1.859 10.890 9.732 -0.5556 -0.7114 0.3330 + 2118TIP3 H160977 1.838 10.907 9.823 -2.9494 -0.7279 -0.1621 + 2118TIP3 H260978 1.803 10.816 9.707 2.0181 -2.5818 -0.4504 + 2119TIP3 OH260979 10.102 7.531 8.343 0.4483 -0.0149 0.5974 + 2119TIP3 H160980 10.111 7.494 8.255 3.4009 0.0123 0.7768 + 2119TIP3 H260981 10.097 7.625 8.329 -0.1619 -0.0683 0.4297 + 2120TIP3 OH260982 8.462 11.521 14.335 -0.0808 0.4069 -0.1021 + 2120TIP3 H160983 8.400 11.559 14.397 -0.8217 0.5499 -0.9187 + 2120TIP3 H260984 8.446 11.568 14.253 1.9003 1.2688 -0.0471 + 2121TIP3 OH260985 9.961 0.414 8.317 0.4604 0.7927 -0.2410 + 2121TIP3 H160986 9.914 0.429 8.235 -0.8340 0.3299 0.3854 + 2121TIP3 H260987 9.999 0.327 8.308 -0.2321 0.4717 -0.1036 + 2122TIP3 OH260988 8.707 5.060 8.002 0.2600 0.2535 0.1541 + 2122TIP3 H160989 8.664 4.983 8.039 1.9966 -0.5356 0.6218 + 2122TIP3 H260990 8.657 5.080 7.923 0.1929 -1.7899 -0.3744 + 2123TIP3 OH260991 10.487 3.238 15.214 0.2968 0.1680 0.1109 + 2123TIP3 H160992 10.458 3.329 15.207 -0.1924 0.2047 2.0506 + 2123TIP3 H260993 10.475 3.216 15.306 0.9475 -1.6958 -0.2051 + 2124TIP3 OH260994 0.288 11.427 13.651 0.2341 -0.3805 0.1566 + 2124TIP3 H160995 0.253 11.436 13.739 -1.9149 -0.7643 -0.6108 + 2124TIP3 H260996 0.244 11.494 13.600 1.1377 -0.4309 -0.7261 + 2125TIP3 OH260997 9.011 9.555 13.055 0.1605 0.1853 0.2944 + 2125TIP3 H160998 8.927 9.544 13.099 0.6465 -0.5536 1.0587 + 2125TIP3 H260999 9.057 9.620 13.107 0.7383 -0.6948 0.9192 + 2126TIP3 OH261000 3.672 9.826 14.449 0.2448 -0.2925 -0.5320 + 2126TIP3 H161001 3.720 9.855 14.527 -2.5879 -1.2985 1.7322 + 2126TIP3 H261002 3.711 9.741 14.427 0.4915 -0.4089 0.3392 + 2127TIP3 OH261003 11.440 11.073 8.792 0.4525 -0.5738 0.4746 + 2127TIP3 H161004 11.426 11.151 8.739 -0.1546 -0.0221 1.4080 + 2127TIP3 H261005 11.479 11.106 8.873 -0.0185 -1.2140 0.9701 + 2128TIP3 OH261006 0.716 2.355 10.626 -0.1032 0.0515 -0.3551 + 2128TIP3 H161007 0.748 2.440 10.596 -1.4673 0.4794 -0.6443 + 2128TIP3 H261008 0.795 2.302 10.635 0.6633 0.9825 -1.3266 + 2129TIP3 OH261009 2.409 9.877 11.707 0.2436 -0.3475 -0.2906 + 2129TIP3 H161010 2.385 9.964 11.674 -1.5169 -1.2889 -1.6894 + 2129TIP3 H261011 2.348 9.861 11.779 0.2738 -0.5742 -0.3138 + 2130TIP3 OH261012 1.720 8.414 12.492 0.1057 0.6105 0.4738 + 2130TIP3 H161013 1.731 8.458 12.575 -1.3162 2.6895 -0.3520 + 2130TIP3 H261014 1.774 8.464 12.430 -0.6693 0.5586 -0.2719 + 2131TIP3 OH261015 5.588 7.713 7.328 -0.4774 -0.2373 0.3435 + 2131TIP3 H161016 5.644 7.775 7.375 0.7271 -0.6910 -0.4238 + 2131TIP3 H261017 5.612 7.628 7.365 1.5069 -0.7645 -1.9447 + 2132TIP3 OH261018 8.032 2.681 14.492 0.1698 0.0462 0.0125 + 2132TIP3 H161019 8.118 2.722 14.503 -0.4495 1.6159 -0.6309 + 2132TIP3 H261020 8.013 2.690 14.399 -0.8746 0.1449 0.2180 + 2133TIP3 OH261021 0.697 2.587 11.450 -0.7681 0.3049 0.1214 + 2133TIP3 H161022 0.755 2.591 11.526 1.9823 1.5810 -1.9028 + 2133TIP3 H261023 0.643 2.666 11.457 1.0260 1.6386 -0.3378 + 2134TIP3 OH261024 5.503 4.808 11.312 0.0764 0.3914 0.4934 + 2134TIP3 H161025 5.461 4.753 11.246 1.2791 -0.4365 0.3890 + 2134TIP3 H261026 5.573 4.853 11.266 0.7346 0.0356 1.1239 + 2135TIP3 OH261027 9.916 2.844 10.351 -0.1190 -1.0217 0.5564 + 2135TIP3 H161028 9.929 2.766 10.296 -2.4459 0.9665 -3.2174 + 2135TIP3 H261029 9.830 2.832 10.390 1.0187 -1.8462 3.0536 + 2136TIP3 OH261030 10.088 11.424 9.881 -0.1440 -0.1723 -0.4000 + 2136TIP3 H161031 10.030 11.482 9.929 -0.3873 0.1325 -1.0521 + 2136TIP3 H261032 10.109 11.354 9.943 1.2744 1.3160 0.8875 + 2137TIP3 OH261033 10.790 2.096 14.013 -0.1863 -0.1874 -0.2100 + 2137TIP3 H161034 10.790 2.020 13.955 -0.0835 -0.9376 0.7493 + 2137TIP3 H261035 10.698 2.108 14.037 -0.1454 -0.3051 0.0104 + 2138TIP3 OH261036 6.379 5.494 9.373 -0.5759 0.3556 0.2187 + 2138TIP3 H161037 6.313 5.540 9.425 -1.0005 -1.6588 1.5947 + 2138TIP3 H261038 6.329 5.455 9.301 -0.4839 0.7069 -0.0386 + 2139TIP3 OH261039 0.883 3.385 14.371 -0.2935 -0.4430 -0.2968 + 2139TIP3 H161040 0.841 3.456 14.324 -0.3717 -0.1773 0.1718 + 2139TIP3 H261041 0.848 3.391 14.460 -0.2090 -0.9886 -0.2209 + 2140TIP3 OH261042 8.501 4.543 12.772 0.3634 0.0568 -0.5926 + 2140TIP3 H161043 8.449 4.595 12.833 -0.0199 2.0540 -2.4928 + 2140TIP3 H261044 8.590 4.543 12.809 0.2258 1.5611 -0.2183 + 2141TIP3 OH261045 10.901 2.572 10.774 0.2205 0.6105 0.4536 + 2141TIP3 H161046 10.969 2.635 10.751 -1.1946 1.6803 -0.9498 + 2141TIP3 H261047 10.881 2.590 10.866 0.3902 1.6879 0.2877 + 2142TIP3 OH261048 9.218 7.421 10.368 -0.1173 0.3186 0.0422 + 2142TIP3 H161049 9.300 7.428 10.319 0.5016 0.7986 1.1240 + 2142TIP3 H261050 9.162 7.489 10.331 -0.1676 -0.2228 -0.9269 + 2143TIP3 OH261051 5.595 3.509 11.464 0.3298 -0.4760 0.0129 + 2143TIP3 H161052 5.687 3.503 11.439 0.8492 -0.7245 1.8911 + 2143TIP3 H261053 5.595 3.552 11.550 -1.4483 1.2507 -0.7492 + 2144TIP3 OH261054 2.851 1.002 11.634 0.0368 -0.1234 0.2434 + 2144TIP3 H161055 2.947 0.998 11.630 0.0722 0.5342 0.3649 + 2144TIP3 H261056 2.830 0.965 11.720 0.1239 -1.0548 -0.1258 + 2145TIP3 OH261057 10.469 4.923 11.760 0.2482 -0.1498 0.1617 + 2145TIP3 H161058 10.412 4.872 11.818 -2.7029 -0.6114 -2.8139 + 2145TIP3 H261059 10.533 4.860 11.728 -0.4327 -0.8334 0.1173 + 2146TIP3 OH261060 1.505 4.130 12.000 0.0375 -0.1640 0.0094 + 2146TIP3 H161061 1.456 4.209 11.982 0.6959 0.4311 0.7474 + 2146TIP3 H261062 1.595 4.150 11.972 0.3204 -0.4488 0.6807 + 2147TIP3 OH261063 7.765 9.608 9.004 0.4700 0.3736 -0.1110 + 2147TIP3 H161064 7.799 9.586 8.917 -1.0830 -0.4563 -0.5333 + 2147TIP3 H261065 7.829 9.570 9.065 1.0025 0.0185 -0.8725 + 2148TIP3 OH261066 3.040 1.761 7.432 -0.2314 0.7372 0.2396 + 2148TIP3 H161067 2.947 1.743 7.445 -0.3624 1.0975 -0.1479 + 2148TIP3 H261068 3.048 1.778 7.338 -0.0710 2.2984 0.5039 + 2149TIP3 OH261069 2.128 4.679 9.082 0.1123 0.1951 -0.0053 + 2149TIP3 H161070 2.123 4.689 8.987 -2.0926 -0.1347 0.0202 + 2149TIP3 H261071 2.146 4.586 9.095 1.3965 0.4100 -0.0687 + 2150TIP3 OH261072 11.491 1.516 13.793 0.4371 0.7735 0.9313 + 2150TIP3 H161073 11.458 1.548 13.878 0.8965 -0.0862 1.4449 + 2150TIP3 H261074 11.586 1.514 13.803 0.4100 -1.9127 1.3901 + 2151TIP3 OH261075 10.081 6.610 9.628 0.2365 -0.4423 -0.0817 + 2151TIP3 H161076 10.162 6.655 9.653 -1.2612 3.0727 -0.9280 + 2151TIP3 H261077 10.071 6.628 9.535 -1.9961 0.1573 0.2020 + 2152TIP3 OH261078 2.464 8.926 7.820 0.1051 0.2409 0.6910 + 2152TIP3 H161079 2.510 8.964 7.745 0.1062 1.5811 1.3597 + 2152TIP3 H261080 2.374 8.912 7.788 0.5922 -1.1643 -0.1974 + 2153TIP3 OH261081 4.684 1.354 13.581 0.8970 -0.0688 0.0161 + 2153TIP3 H161082 4.595 1.374 13.553 0.7627 0.0232 0.4973 + 2153TIP3 H261083 4.740 1.395 13.515 0.5736 -1.7621 -1.3900 + 2154TIP3 OH261084 6.418 11.180 11.270 -0.2344 0.2777 0.2874 + 2154TIP3 H161085 6.456 11.121 11.205 -0.1122 -0.0279 0.6309 + 2154TIP3 H261086 6.491 11.202 11.328 -0.8527 -1.4854 1.8329 + 2155TIP3 OH261087 7.308 1.558 14.057 0.3323 -0.0486 0.5274 + 2155TIP3 H161088 7.230 1.529 14.009 -0.5617 0.2320 1.7344 + 2155TIP3 H261089 7.315 1.651 14.037 1.9829 -0.5944 -1.7121 + 2156TIP3 OH261090 4.832 4.183 14.620 -0.1272 0.1662 -0.0757 + 2156TIP3 H161091 4.878 4.185 14.536 -1.0315 1.4209 -0.5633 + 2156TIP3 H261092 4.879 4.246 14.674 -0.5375 0.5750 -0.1889 + 2157TIP3 OH261093 3.169 9.304 9.620 0.0187 0.0771 0.1360 + 2157TIP3 H161094 3.255 9.297 9.661 -0.4791 -0.0586 1.1783 + 2157TIP3 H261095 3.160 9.223 9.569 1.3958 1.0526 -1.7797 + 2158TIP3 OH261096 11.525 3.495 10.613 0.0134 -1.0959 -0.0692 + 2158TIP3 H161097 11.475 3.450 10.545 -1.6820 -0.3034 0.5956 + 2158TIP3 H261098 11.506 3.447 10.693 0.6474 -1.0195 0.1325 + 2159TIP3 OH261099 6.499 8.604 13.421 -0.4654 -0.4069 -0.0588 + 2159TIP3 H161100 6.570 8.636 13.364 -1.5978 0.8118 -0.8386 + 2159TIP3 H261101 6.455 8.537 13.368 0.3260 -1.4900 0.5971 + 2160TIP3 OH261102 2.161 6.372 12.021 -0.7970 0.0673 0.0193 + 2160TIP3 H161103 2.144 6.370 12.115 0.9655 2.6366 0.4823 + 2160TIP3 H261104 2.079 6.342 11.981 -2.2771 0.8570 2.3174 + 2161TIP3 OH261105 3.330 4.262 12.947 0.1395 -0.3759 0.6479 + 2161TIP3 H161106 3.262 4.314 12.990 0.6504 0.8376 0.0397 + 2161TIP3 H261107 3.283 4.196 12.897 -0.5945 0.3279 0.3876 + 2162TIP3 OH261108 3.678 11.039 7.932 0.0216 0.0980 0.6056 + 2162TIP3 H161109 3.630 10.991 7.865 2.2711 1.2128 -1.9752 + 2162TIP3 H261110 3.736 10.974 7.972 1.4095 0.1246 -1.2664 + 2163TIP3 OH261111 2.321 10.016 10.411 0.3737 0.2785 -0.2865 + 2163TIP3 H161112 2.245 10.014 10.353 -0.2000 -3.2948 0.3815 + 2163TIP3 H261113 2.396 10.010 10.352 0.2581 3.3757 -0.9212 + 2164TIP3 OH261114 7.292 3.529 9.534 -0.1184 -0.4611 -0.0125 + 2164TIP3 H161115 7.304 3.434 9.541 2.0854 -0.4624 -2.1926 + 2164TIP3 H261116 7.239 3.540 9.454 -0.6919 0.1462 0.4422 + 2165TIP3 OH261117 2.106 11.165 12.605 -0.5586 -0.6899 0.0340 + 2165TIP3 H161118 2.177 11.102 12.595 -0.4261 -0.5661 0.1788 + 2165TIP3 H261119 2.077 11.184 12.516 -1.2078 -1.6350 0.0183 + 2166TIP3 OH261120 3.255 4.926 7.966 0.4829 0.0882 -0.1887 + 2166TIP3 H161121 3.347 4.907 7.983 0.0040 -0.0635 2.8993 + 2166TIP3 H261122 3.242 5.015 7.998 -0.4118 0.1651 -0.7290 + 2167TIP3 OH261123 10.951 5.459 11.885 -0.0261 -0.2323 0.1594 + 2167TIP3 H161124 10.894 5.524 11.844 -0.1511 -0.3242 0.1876 + 2167TIP3 H261125 11.015 5.437 11.818 0.2880 0.2536 0.2974 + 2168TIP3 OH261126 1.025 4.443 8.032 0.0153 0.0145 -0.1351 + 2168TIP3 H161127 0.958 4.428 7.965 -0.5078 0.2089 0.3396 + 2168TIP3 H261128 1.102 4.397 7.999 -0.5359 -0.7562 -0.3726 + 2169TIP3 OH261129 5.594 4.991 10.449 0.4095 0.3522 0.1041 + 2169TIP3 H161130 5.575 4.918 10.391 -1.7917 -0.3690 1.5920 + 2169TIP3 H261131 5.522 5.053 10.436 0.2174 0.4757 1.5383 + 2170TIP3 OH261132 10.917 1.630 9.665 -0.6046 0.2869 -0.2782 + 2170TIP3 H161133 10.893 1.701 9.725 1.6978 -0.0882 1.2353 + 2170TIP3 H261134 10.884 1.659 9.580 0.2645 3.2604 0.2544 + 2171TIP3 OH261135 11.145 1.317 11.671 1.0728 0.1371 -0.2941 + 2171TIP3 H161136 11.180 1.229 11.687 -1.5327 -1.0991 -0.9046 + 2171TIP3 H261137 11.161 1.331 11.577 0.7808 -0.0404 -0.3724 + 2172TIP3 OH261138 4.125 6.432 11.304 0.4807 -0.3853 0.2351 + 2172TIP3 H161139 4.184 6.421 11.379 -1.4026 0.9973 2.0444 + 2172TIP3 H261140 4.066 6.503 11.331 -1.6041 -1.2798 -1.7077 + 2173TIP3 OH261141 3.454 2.352 10.179 -0.8757 -0.6581 -0.6172 + 2173TIP3 H161142 3.408 2.400 10.111 -0.6173 -1.9020 -1.7149 + 2173TIP3 H261143 3.541 2.392 10.182 -0.4439 -1.4469 -1.9882 + 2174TIP3 OH261144 8.632 8.381 14.677 -0.3424 0.2019 -0.0755 + 2174TIP3 H161145 8.613 8.431 14.756 -0.3638 0.1656 -0.0575 + 2174TIP3 H261146 8.699 8.318 14.703 0.1884 0.6835 -0.2679 + 2175TIP3 OH261147 11.100 9.479 7.563 -0.1338 -0.1548 0.0979 + 2175TIP3 H161148 11.015 9.509 7.529 -0.7384 -0.7548 1.0401 + 2175TIP3 H261149 11.094 9.383 7.559 1.7400 -0.2928 -2.8249 + 2176TIP3 OH261150 7.018 4.875 14.900 0.1820 0.1217 -0.2433 + 2176TIP3 H161151 7.105 4.849 14.930 0.2547 -1.3573 -1.6436 + 2176TIP3 H261152 6.962 4.801 14.923 -0.8041 1.1781 0.9017 + 2177TIP3 OH261153 5.966 0.394 15.042 0.2052 -0.2845 0.0974 + 2177TIP3 H161154 6.017 0.436 14.972 1.4161 -1.1167 0.4432 + 2177TIP3 H261155 5.875 0.419 15.024 0.4045 -0.8920 -2.0806 + 2178TIP3 OH261156 2.011 5.563 11.805 0.5797 -0.0909 0.3218 + 2178TIP3 H161157 2.031 5.539 11.714 -0.2588 0.8436 -0.1322 + 2178TIP3 H261158 2.000 5.479 11.850 0.6200 -0.5706 -0.5390 + 2179TIP3 OH261159 1.491 8.258 11.920 -0.3192 0.5175 -0.4809 + 2179TIP3 H161160 1.408 8.286 11.959 -0.0551 0.5005 0.1078 + 2179TIP3 H261161 1.526 8.193 11.981 1.2162 2.1618 0.5208 + 2180TIP3 OH261162 8.548 3.366 10.095 -0.1736 0.3826 -0.5571 + 2180TIP3 H161163 8.501 3.420 10.158 -0.7539 0.4397 -1.0308 + 2180TIP3 H261164 8.515 3.394 10.010 -0.4802 -0.7083 -0.8154 + 2181TIP3 OH261165 8.472 5.328 11.621 -0.2937 -0.2920 0.6499 + 2181TIP3 H161166 8.383 5.358 11.608 -0.0391 -0.3353 -1.6857 + 2181TIP3 H261167 8.525 5.383 11.563 0.5193 -3.2141 -1.6907 + 2182TIP3 OH261168 0.084 3.118 9.447 -0.4897 0.3200 0.1953 + 2182TIP3 H161169 0.111 3.125 9.355 0.8836 -1.6279 0.3870 + 2182TIP3 H261170 0.127 3.192 9.490 -2.5514 2.3038 -0.9478 + 2183TIP3 OH261171 7.621 1.020 9.388 0.1720 1.2748 -0.6176 + 2183TIP3 H161172 7.570 1.088 9.433 0.5211 1.3060 -0.2595 + 2183TIP3 H261173 7.566 0.994 9.314 -1.8125 -0.8334 1.4092 + 2184TIP3 OH261174 0.773 6.295 13.280 -1.2247 -0.2425 -0.5493 + 2184TIP3 H161175 0.763 6.388 13.262 -0.4175 -0.3467 -1.6270 + 2184TIP3 H261176 0.692 6.255 13.249 -2.0035 0.1845 0.8172 + 2185TIP3 OH261177 10.273 9.546 8.351 0.1210 0.1843 0.1291 + 2185TIP3 H161178 10.255 9.505 8.266 1.8062 -0.3438 -0.0204 + 2185TIP3 H261179 10.225 9.494 8.414 -0.9432 0.4199 -0.4665 + 2186TIP3 OH261180 11.408 3.999 11.364 -0.0384 -0.3729 0.2779 + 2186TIP3 H161181 11.418 3.988 11.458 -0.6111 -1.6852 0.2107 + 2186TIP3 H261182 11.408 3.909 11.329 -1.3124 0.0135 -0.7965 + 2187TIP3 OH261183 11.535 3.838 14.797 -0.2259 0.3107 -0.6504 + 2187TIP3 H161184 11.563 3.747 14.810 0.2140 0.4902 -0.2754 + 2187TIP3 H261185 11.617 3.887 14.791 -0.4049 0.9832 1.3887 + 2188TIP3 OH261186 0.977 9.342 10.270 -0.0059 0.1929 0.0480 + 2188TIP3 H161187 0.921 9.397 10.214 0.4672 0.6088 -0.0204 + 2188TIP3 H261188 0.988 9.261 10.220 -0.5571 0.1001 0.0669 + 2189TIP3 OH261189 4.044 0.680 11.018 -0.2487 0.0852 0.1051 + 2189TIP3 H161190 3.998 0.597 11.028 -1.7166 0.8426 -0.1713 + 2189TIP3 H261191 4.128 0.656 10.977 0.0383 -1.4197 1.4890 + 2190TIP3 OH261192 6.878 2.098 9.124 -0.1841 -0.2266 0.1749 + 2190TIP3 H161193 6.870 2.075 9.032 -0.0999 -1.6409 0.5036 + 2190TIP3 H261194 6.838 2.025 9.171 0.5046 0.0823 1.2874 + 2191TIP3 OH261195 6.539 11.045 10.663 -0.0463 -0.2208 0.4527 + 2191TIP3 H161196 6.547 11.115 10.727 2.6996 -0.8378 0.8903 + 2191TIP3 H261197 6.599 10.977 10.693 0.4354 -1.0566 -2.0811 + 2192TIP3 OH261198 1.614 3.515 9.121 -0.4039 -0.1148 0.6227 + 2192TIP3 H161199 1.537 3.477 9.162 0.0469 -0.1156 1.5036 + 2192TIP3 H261200 1.617 3.605 9.155 0.2751 -0.2821 1.0183 + 2193TIP3 OH261201 4.200 10.557 8.837 0.1303 0.0385 -0.0517 + 2193TIP3 H161202 4.186 10.556 8.932 1.9980 -1.5107 0.2624 + 2193TIP3 H261203 4.167 10.473 8.807 -1.0852 0.7929 -0.9362 + 2194TIP3 OH261204 2.960 4.113 7.575 -0.0022 0.7914 0.5006 + 2194TIP3 H161205 2.867 4.097 7.592 0.3556 0.5481 2.4435 + 2194TIP3 H261206 2.998 4.026 7.562 0.0462 0.8554 0.2084 + 2195TIP3 OH261207 0.484 3.957 9.508 -0.0004 -0.0292 0.2105 + 2195TIP3 H161208 0.539 3.893 9.463 0.1459 -1.0002 1.6808 + 2195TIP3 H261209 0.539 4.036 9.515 0.7147 -0.5402 0.4610 + 2196TIP3 OH261210 4.773 0.858 7.776 -0.8141 0.2038 -0.8652 + 2196TIP3 H161211 4.801 0.887 7.690 2.4001 -2.2567 -0.8350 + 2196TIP3 H261212 4.814 0.918 7.837 -0.3041 -0.0219 -0.9824 + 2197TIP3 OH261213 6.118 1.900 7.877 0.1658 -0.2387 -0.3218 + 2197TIP3 H161214 6.193 1.953 7.850 -0.0766 1.2222 1.7110 + 2197TIP3 H261215 6.067 1.888 7.797 0.7731 1.7288 -1.0553 + 2198TIP3 OH261216 3.096 9.086 14.557 -0.6317 -0.1148 -0.3367 + 2198TIP3 H161217 3.102 9.155 14.490 -1.4124 -0.6253 -0.9474 + 2198TIP3 H261218 3.140 9.011 14.518 -0.7990 -0.3169 -0.1385 + 2199TIP3 OH261219 10.326 10.949 10.919 -0.0491 -0.3649 0.8608 + 2199TIP3 H161220 10.379 10.898 10.980 -0.3077 -0.3395 1.1085 + 2199TIP3 H261221 10.280 11.013 10.974 -0.6240 -0.6329 0.6982 + 2200TIP3 OH261222 3.170 -0.009 10.421 -0.1182 0.4814 -0.1817 + 2200TIP3 H161223 3.187 0.065 10.363 1.1618 0.7350 0.4758 + 2200TIP3 H261224 3.158 0.031 10.508 0.7896 -0.0763 0.2118 + 2201TIP3 OH261225 5.676 8.959 12.774 0.1243 -0.5064 0.4446 + 2201TIP3 H161226 5.634 9.005 12.701 0.3732 0.7973 1.0765 + 2201TIP3 H261227 5.608 8.954 12.841 0.5160 0.2913 0.9236 + 2202TIP3 OH261228 4.682 9.708 9.780 -0.1999 0.6015 -0.0894 + 2202TIP3 H161229 4.587 9.706 9.765 -0.0882 -0.7285 -0.7306 + 2202TIP3 H261230 4.720 9.682 9.697 0.8311 2.7278 -0.3516 + 2203TIP3 OH261231 2.198 1.775 10.634 -0.3668 -0.0934 0.1627 + 2203TIP3 H161232 2.216 1.686 10.665 0.5647 0.1164 0.2684 + 2203TIP3 H261233 2.141 1.813 10.701 -0.2522 -0.4038 0.4359 + 2204TIP3 OH261234 0.091 0.623 8.159 0.1921 -0.1926 -0.9042 + 2204TIP3 H161235 0.066 0.532 8.140 -0.7936 0.4092 -2.6661 + 2204TIP3 H261236 0.130 0.655 8.077 -1.4363 1.6041 -1.0420 + 2205TIP3 OH261237 2.531 1.300 8.016 0.2072 0.4896 0.0075 + 2205TIP3 H161238 2.509 1.279 8.107 -1.1157 0.4052 -0.3123 + 2205TIP3 H261239 2.608 1.357 8.023 0.8813 -0.5097 1.1080 + 2206TIP3 OH261240 7.135 4.867 12.043 -0.2270 0.4556 -0.0819 + 2206TIP3 H161241 7.103 4.956 12.053 1.3554 1.0459 -0.0490 + 2206TIP3 H261242 7.205 4.873 11.978 1.3443 -0.3561 1.4203 + 2207TIP3 OH261243 10.418 0.490 9.712 0.0701 -0.7436 0.2036 + 2207TIP3 H161244 10.452 0.541 9.638 0.7259 -0.0574 0.9417 + 2207TIP3 H261245 10.361 0.552 9.759 0.4852 -0.8326 0.8378 + 2208TIP3 OH261246 1.731 4.870 10.093 -0.4786 0.2638 -0.6038 + 2208TIP3 H161247 1.789 4.837 10.024 0.4668 2.4599 -0.9437 + 2208TIP3 H261248 1.790 4.903 10.161 -1.3845 -0.2783 0.4730 + 2209TIP3 OH261249 6.152 7.227 11.668 0.3692 0.4582 -0.3645 + 2209TIP3 H161250 6.159 7.188 11.581 1.0399 0.7068 -0.4243 + 2209TIP3 H261251 6.200 7.309 11.662 0.8563 0.2431 0.3670 + 2210TIP3 OH261252 4.296 1.428 11.938 -0.3150 -0.2146 -1.0449 + 2210TIP3 H161253 4.335 1.512 11.913 -0.7926 0.3619 0.1144 + 2210TIP3 H261254 4.306 1.424 12.033 1.1837 -2.2209 -1.2187 + 2211TIP3 OH261255 5.933 4.723 11.283 -0.1221 0.1688 -0.3691 + 2211TIP3 H161256 5.939 4.745 11.190 -0.1291 -2.6191 -1.1030 + 2211TIP3 H261257 5.849 4.679 11.292 1.0443 -2.0551 0.3381 + 2212TIP3 OH261258 9.906 2.405 10.366 0.4786 0.5640 -0.5742 + 2212TIP3 H161259 9.953 2.460 10.429 0.4016 1.1938 -1.0615 + 2212TIP3 H261260 9.962 2.328 10.355 -0.2084 -0.2592 1.3768 + 2213TIP3 OH261261 0.908 8.437 8.954 0.3622 -0.1372 -0.2338 + 2213TIP3 H161262 0.932 8.439 9.046 0.6144 0.0690 -0.3008 + 2213TIP3 H261263 0.887 8.529 8.933 1.9199 0.1260 -0.7890 + 2214TIP3 OH261264 7.180 7.247 8.396 0.4645 -0.1534 -0.7618 + 2214TIP3 H161265 7.221 7.332 8.407 1.4650 -0.8790 1.9408 + 2214TIP3 H261266 7.119 7.239 8.469 0.8360 -1.9602 -0.5867 + 2215TIP3 OH261267 7.705 3.537 14.491 0.5007 0.2329 -0.2551 + 2215TIP3 H161268 7.748 3.466 14.442 0.1446 -0.4574 0.4062 + 2215TIP3 H261269 7.698 3.609 14.428 0.7954 -0.3516 -0.9692 + 2216TIP3 OH261270 7.898 6.262 8.447 -0.9340 0.1200 -0.3044 + 2216TIP3 H161271 7.850 6.237 8.526 -0.5412 0.6090 0.0972 + 2216TIP3 H261272 7.971 6.315 8.479 -0.0668 -0.6862 -0.9034 + 2217TIP3 OH261273 3.596 7.983 9.438 0.1014 0.4183 0.2371 + 2217TIP3 H161274 3.668 7.952 9.384 0.5262 -0.6417 1.3407 + 2217TIP3 H261275 3.603 7.931 9.519 -2.1884 -0.0823 0.1866 + 2218TIP3 OH261276 4.370 0.884 10.168 -0.4907 -0.6229 0.3587 + 2218TIP3 H161277 4.284 0.908 10.134 0.5061 1.9257 -0.6384 + 2218TIP3 H261278 4.426 0.959 10.146 1.2648 -0.6998 3.8033 + 2219TIP3 OH261279 0.570 6.704 9.430 -0.1715 0.5177 -0.2882 + 2219TIP3 H161280 0.503 6.650 9.473 -1.0879 1.1914 -0.8368 + 2219TIP3 H261281 0.539 6.794 9.440 -0.0927 0.7447 -1.7837 + 2220TIP3 OH261282 3.124 3.955 13.381 0.0234 -0.0599 -0.1638 + 2220TIP3 H161283 3.196 3.955 13.317 0.7075 0.6369 0.5875 + 2220TIP3 H261284 3.166 3.934 13.464 -0.8554 -0.9081 0.0758 + 2221TIP3 OH261285 3.402 5.901 10.560 -0.2667 0.1024 0.1132 + 2221TIP3 H161286 3.438 5.815 10.584 -0.2461 0.0352 -0.1449 + 2221TIP3 H261287 3.473 5.963 10.577 -0.4949 0.1564 0.9003 + 2222TIP3 OH261288 10.160 8.656 8.992 -0.4062 0.1117 -0.2620 + 2222TIP3 H161289 10.168 8.674 9.086 -1.6537 0.7143 -0.2514 + 2222TIP3 H261290 10.245 8.681 8.955 0.7079 -1.7149 0.9208 + 2223TIP3 OH261291 4.498 4.114 10.972 -0.7563 0.8995 0.0249 + 2223TIP3 H161292 4.458 4.199 10.956 -0.9202 0.8608 0.2312 + 2223TIP3 H261293 4.485 4.098 11.065 -1.8805 0.0588 -0.2516 + 2224TIP3 OH261294 8.433 2.196 11.057 -0.4254 0.3161 0.2971 + 2224TIP3 H161295 8.371 2.124 11.061 0.4278 -0.4044 0.8027 + 2224TIP3 H261296 8.379 2.275 11.050 -1.3561 -0.3981 -0.7273 + 2225TIP3 OH261297 3.271 2.542 8.056 0.0025 -0.0809 0.2517 + 2225TIP3 H161298 3.349 2.582 8.018 -0.2567 0.3700 0.1910 + 2225TIP3 H261299 3.259 2.461 8.006 0.8731 -0.5447 0.7777 + 2226TIP3 OH261300 9.637 2.941 12.848 -0.2448 0.3647 0.1541 + 2226TIP3 H161301 9.590 3.021 12.869 -0.6853 0.0873 0.2443 + 2226TIP3 H261302 9.578 2.895 12.788 0.5677 0.7083 -0.9376 + 2227TIP3 OH261303 4.210 3.658 9.195 0.2284 -0.1656 0.1733 + 2227TIP3 H161304 4.246 3.652 9.283 -0.0452 1.3763 0.4076 + 2227TIP3 H261305 4.152 3.582 9.187 -0.9622 0.5063 1.9000 + 2228TIP3 OH261306 0.543 5.075 7.793 0.3784 -0.6508 -0.6595 + 2228TIP3 H161307 0.543 5.030 7.708 -0.0093 -0.6571 -0.6557 + 2228TIP3 H261308 0.514 5.009 7.855 -2.8141 0.2461 -1.0076 + 2229TIP3 OH261309 10.398 10.980 12.806 -0.3166 -0.4845 -0.0913 + 2229TIP3 H161310 10.483 11.010 12.776 0.4959 -1.0434 1.5473 + 2229TIP3 H261311 10.405 10.885 12.809 -1.6126 -0.6709 -1.6206 + 2230TIP3 OH261312 0.390 3.988 10.414 0.0562 0.5348 0.0205 + 2230TIP3 H161313 0.404 4.076 10.450 0.2529 0.6641 -0.3739 + 2230TIP3 H261314 0.418 3.929 10.484 0.4882 0.7855 0.0586 + 2231TIP3 OH261315 4.487 2.349 8.642 -0.4631 -0.1050 -0.1047 + 2231TIP3 H161316 4.403 2.311 8.617 -0.2573 -1.6041 1.3000 + 2231TIP3 H261317 4.499 2.322 8.733 1.3480 0.4322 -0.1486 + 2232TIP3 OH261318 8.364 10.948 8.683 0.0980 -0.1874 0.3890 + 2232TIP3 H161319 8.307 11.025 8.694 0.4221 0.3788 -1.5237 + 2232TIP3 H261320 8.424 10.973 8.613 -0.0931 -2.3667 -0.6246 + 2233TIP3 OH261321 1.817 7.177 9.034 -0.4483 0.2931 -0.2921 + 2233TIP3 H161322 1.764 7.148 9.108 -1.5814 -2.5267 -2.0071 + 2233TIP3 H261323 1.760 7.238 8.987 -0.2700 0.9901 0.3788 + 2234TIP3 OH261324 1.565 8.455 10.960 0.1222 0.0111 -0.2996 + 2234TIP3 H161325 1.470 8.455 10.975 0.2878 1.3719 0.9965 + 2234TIP3 H261326 1.599 8.391 11.022 -0.1137 -2.7913 -2.7879 + 2235TIP3 OH261327 4.458 9.086 9.690 0.1790 0.1954 -0.0269 + 2235TIP3 H161328 4.524 9.136 9.737 -0.8656 -0.9819 2.8859 + 2235TIP3 H261329 4.508 9.015 9.648 1.0989 1.1122 -0.5298 + 2236TIP3 OH261330 2.027 9.844 11.142 0.2947 0.1771 0.0701 + 2236TIP3 H161331 1.952 9.789 11.163 -0.4887 1.3199 0.3032 + 2236TIP3 H261332 2.036 9.903 11.217 2.1408 -0.6737 0.5894 + 2237TIP3 OH261333 6.388 2.582 10.569 0.0605 0.5015 0.0474 + 2237TIP3 H161334 6.370 2.659 10.623 0.4636 -0.2941 1.3445 + 2237TIP3 H261335 6.317 2.581 10.505 -1.0082 0.9082 1.1864 + 2238TIP3 OH261336 7.252 5.070 9.398 -0.4552 -0.1511 0.2275 + 2238TIP3 H161337 7.340 5.045 9.369 -0.2425 1.0157 -0.1759 + 2238TIP3 H261338 7.198 5.062 9.319 -0.4813 0.2187 0.2099 + 2239TIP3 OH261339 6.494 2.508 10.992 0.2445 -0.0468 -0.9156 + 2239TIP3 H161340 6.454 2.552 11.067 0.2893 -2.0074 0.3441 + 2239TIP3 H261341 6.420 2.475 10.941 0.1983 -0.6610 -0.4708 + 2240TIP3 OH261342 6.279 4.196 10.193 -0.2968 -0.0158 0.0537 + 2240TIP3 H161343 6.304 4.287 10.205 -1.4284 -0.0226 3.8594 + 2240TIP3 H261344 6.184 4.195 10.203 -0.1223 -1.7780 2.4369 + 2241TIP3 OH261345 0.296 10.948 13.015 0.0280 0.2687 -0.2018 + 2241TIP3 H161346 0.251 10.936 12.932 -0.4661 0.3376 0.0496 + 2241TIP3 H261347 0.318 11.042 13.016 0.2509 0.2181 -0.3613 + 2242TIP3 OH261348 1.211 5.022 12.229 0.2333 -0.4949 -0.5171 + 2242TIP3 H161349 1.198 5.057 12.141 1.0657 2.2774 0.3614 + 2242TIP3 H261350 1.305 5.014 12.238 0.2524 0.5954 0.5410 + 2243TIP3 OH261351 9.335 6.281 11.229 -0.0263 0.2232 0.3517 + 2243TIP3 H161352 9.410 6.339 11.223 -1.0209 1.4093 -1.3972 + 2243TIP3 H261353 9.364 6.209 11.286 1.3800 2.1878 2.2735 + 2244TIP3 OH261354 11.342 3.851 12.850 0.0515 -0.7090 -0.2494 + 2244TIP3 H161355 11.437 3.857 12.854 -0.0534 0.7936 1.2394 + 2244TIP3 H261356 11.321 3.858 12.757 1.3555 -0.1696 -0.5171 + 2245TIP3 OH261357 4.345 6.104 8.572 -0.3037 -0.1371 0.4221 + 2245TIP3 H161358 4.289 6.167 8.527 0.2898 -0.0281 -0.1812 + 2245TIP3 H261359 4.411 6.157 8.616 0.1573 -0.3233 -0.0308 + 2246TIP3 OH261360 0.421 9.719 8.432 0.0127 -0.1582 -0.4444 + 2246TIP3 H161361 0.479 9.771 8.376 0.5390 0.6574 0.8053 + 2246TIP3 H261362 0.379 9.657 8.373 1.0831 0.1999 -1.6165 + 2247TIP3 OH261363 8.513 2.402 7.862 -0.4795 -0.1617 0.1686 + 2247TIP3 H161364 8.507 2.349 7.782 -0.2989 -0.2923 0.2411 + 2247TIP3 H261365 8.605 2.398 7.887 -0.6940 -0.8662 0.8823 + 2248TIP3 OH261366 9.816 3.835 7.512 0.4189 0.2893 -0.4925 + 2248TIP3 H161367 9.779 3.759 7.557 -1.3197 1.9248 1.0103 + 2248TIP3 H261368 9.886 3.798 7.459 -1.0989 -2.5278 -0.7799 + 2249TIP3 OH261369 6.442 11.544 11.537 0.2410 -0.1955 0.0543 + 2249TIP3 H161370 6.475 11.563 11.449 1.8262 0.1856 0.6984 + 2249TIP3 H261371 6.488 11.606 11.593 -0.8884 -0.3138 1.1440 + 2250TIP3 OH261372 5.179 2.538 9.708 0.2162 0.0081 -0.1209 + 2250TIP3 H161373 5.150 2.572 9.623 -0.5030 -0.8351 -0.2353 + 2250TIP3 H261374 5.181 2.443 9.696 -0.4362 -0.1580 0.9640 + 2251TIP3 OH261375 5.764 6.277 10.662 -0.5475 -0.0821 -0.1037 + 2251TIP3 H161376 5.719 6.338 10.605 -0.4082 0.1098 -0.0115 + 2251TIP3 H261377 5.759 6.193 10.617 -0.0516 0.1538 -0.6167 + 2252TIP3 OH261378 9.520 10.876 7.781 0.6921 -0.1549 -0.0361 + 2252TIP3 H161379 9.579 10.877 7.706 0.2757 -0.1314 -0.3656 + 2252TIP3 H261380 9.524 10.785 7.813 0.8296 -0.1769 -0.1157 + 2253TIP3 OH261381 4.614 4.407 13.173 0.0106 0.2957 -0.7437 + 2253TIP3 H161382 4.673 4.431 13.245 0.3017 -0.4429 -0.7278 + 2253TIP3 H261383 4.610 4.485 13.118 -0.3828 0.9362 0.1841 + 2254TIP3 OH261384 5.034 11.055 10.878 0.3329 0.4135 0.0429 + 2254TIP3 H161385 5.103 11.032 10.817 -0.1826 0.0642 -0.4127 + 2254TIP3 H261386 4.954 11.051 10.827 0.0903 2.2117 0.1926 + 2255TIP3 OH261387 9.571 0.333 13.402 -0.4696 -0.2289 0.3903 + 2255TIP3 H161388 9.492 0.280 13.415 1.1245 -3.0117 -0.4262 + 2255TIP3 H261389 9.617 0.289 13.331 2.0085 1.0605 1.1071 + 2256TIP3 OH261390 7.347 7.815 12.997 0.2568 0.1629 -0.2432 + 2256TIP3 H161391 7.280 7.796 13.063 -0.0515 1.6695 -0.0824 + 2256TIP3 H261392 7.309 7.784 12.914 -0.1431 -0.0482 0.0181 + 2257TIP3 OH261393 1.564 1.230 8.049 -0.1114 -0.3815 -0.2201 + 2257TIP3 H161394 1.658 1.247 8.055 -0.2911 1.0192 -1.2216 + 2257TIP3 H261395 1.557 1.135 8.063 1.3345 -0.3568 0.9465 + 2258TIP3 OH261396 6.655 0.500 8.399 0.3151 0.4806 0.9535 + 2258TIP3 H161397 6.616 0.413 8.395 -0.2430 0.7188 1.2032 + 2258TIP3 H261398 6.591 0.554 8.445 0.7484 0.9765 0.9920 + 2259TIP3 OH261399 7.083 6.103 10.246 0.2285 0.3845 0.0118 + 2259TIP3 H161400 7.079 6.096 10.150 -1.1058 -2.0869 0.1535 + 2259TIP3 H261401 7.176 6.105 10.267 0.6673 -2.1755 -1.2677 + 2260TIP3 OH261402 0.738 2.154 12.107 -0.5815 0.4420 0.1847 + 2260TIP3 H161403 0.758 2.223 12.171 0.8676 -0.0698 0.3062 + 2260TIP3 H261404 0.821 2.137 12.063 -1.3005 -0.0546 -1.0194 + 2261TIP3 OH261405 7.926 4.234 14.480 0.1315 -1.0613 0.0572 + 2261TIP3 H161406 7.942 4.184 14.560 -0.3468 -2.4693 -0.6921 + 2261TIP3 H261407 7.885 4.171 14.420 -1.6265 0.5229 -0.5198 + 2262TIP3 OH261408 4.031 8.058 14.720 -0.3490 -0.0054 -0.2067 + 2262TIP3 H161409 3.956 7.998 14.722 1.0314 -1.8697 -1.5626 + 2262TIP3 H261410 4.100 8.012 14.767 0.4581 0.9680 -0.4142 + 2263TIP3 OH261411 11.354 10.139 9.207 0.0069 0.3288 -0.1320 + 2263TIP3 H161412 11.407 10.217 9.220 -0.6797 0.5676 1.5197 + 2263TIP3 H261413 11.269 10.172 9.180 0.0815 0.0727 -0.6839 + 2264TIP3 OH261414 7.887 11.356 10.355 0.3711 -0.2295 0.1054 + 2264TIP3 H161415 7.848 11.301 10.422 -0.8003 -1.0181 -1.1654 + 2264TIP3 H261416 7.921 11.432 10.403 -0.4541 -0.7419 1.5663 + 2265TIP3 OH261417 9.429 7.209 12.782 -0.1645 0.1530 0.4422 + 2265TIP3 H161418 9.492 7.190 12.851 -0.0389 3.6703 1.4917 + 2265TIP3 H261419 9.476 7.191 12.701 0.1967 -2.5836 1.1624 + 2266TIP3 OH261420 4.312 9.788 12.901 0.1530 -0.4340 -0.4309 + 2266TIP3 H161421 4.229 9.743 12.883 -0.2436 0.3630 -0.6519 + 2266TIP3 H261422 4.375 9.718 12.914 -0.8015 -1.0918 0.9868 + 2267TIP3 OH261423 10.890 6.109 11.013 -0.0795 0.1819 0.0939 + 2267TIP3 H161424 10.949 6.035 11.029 -0.7297 -0.7172 -1.4079 + 2267TIP3 H261425 10.839 6.117 11.093 2.0230 0.9950 1.4421 + 2268TIP3 OH261426 0.111 2.655 11.718 0.8776 0.4633 0.4419 + 2268TIP3 H161427 0.153 2.741 11.711 -0.7524 1.1714 -1.6353 + 2268TIP3 H261428 0.029 2.672 11.765 1.3360 -0.3162 1.5713 + 2269TIP3 OH261429 0.529 10.801 14.996 -0.2742 0.4581 -0.1903 + 2269TIP3 H161430 0.468 10.869 14.968 -1.0738 -0.4093 -0.6365 + 2269TIP3 H261431 0.570 10.836 15.075 0.1308 1.8870 -0.9906 + 2270TIP3 OH261432 0.987 9.968 12.376 -0.2967 -0.0222 -0.2298 + 2270TIP3 H161433 1.053 10.016 12.326 0.5073 -0.2466 0.5914 + 2270TIP3 H261434 1.036 9.897 12.418 -0.8749 0.3735 1.1736 + 2271TIP3 OH261435 6.520 2.154 10.760 -0.0954 0.5137 0.1882 + 2271TIP3 H161436 6.481 2.127 10.843 -1.1925 0.7401 -0.2329 + 2271TIP3 H261437 6.611 2.174 10.781 -0.1150 -0.3423 1.1455 + 2272TIP3 OH261438 11.109 5.051 14.863 0.0865 0.0985 -0.6355 + 2272TIP3 H161439 11.188 5.044 14.917 -0.1839 1.0248 -0.1027 + 2272TIP3 H261440 11.097 5.145 14.850 -0.5905 -0.0604 -1.2322 + 2273TIP3 OH261441 4.858 6.640 13.028 -0.3017 0.1232 -0.2670 + 2273TIP3 H161442 4.834 6.593 12.949 -0.9784 0.5443 -0.3257 + 2273TIP3 H261443 4.952 6.625 13.038 -0.3151 -0.3710 -0.8498 + 2274TIP3 OH261444 8.593 6.473 11.627 0.0465 -0.3391 0.0450 + 2274TIP3 H161445 8.569 6.450 11.716 2.0852 1.0826 1.0379 + 2274TIP3 H261446 8.589 6.391 11.579 -0.8181 -1.1857 1.4943 + 2275TIP3 OH261447 9.543 1.212 7.144 -0.1764 0.1547 -0.4207 + 2275TIP3 H161448 9.611 1.150 7.169 0.7756 0.7983 -1.3204 + 2275TIP3 H261449 9.574 1.250 7.062 -1.6127 0.4965 -0.8404 + 2276TIP3 OH261450 10.487 8.767 8.314 -0.5467 -0.0257 -0.1744 + 2276TIP3 H161451 10.572 8.760 8.358 -0.7421 -0.1233 0.1891 + 2276TIP3 H261452 10.476 8.682 8.271 0.2135 0.4960 -1.4659 + 2277TIP3 OH261453 1.268 0.540 9.896 -0.1774 -0.5460 0.0830 + 2277TIP3 H161454 1.324 0.466 9.869 0.3617 0.2856 -1.1475 + 2277TIP3 H261455 1.247 0.585 9.815 -1.9869 -0.3496 0.6304 + 2278TIP3 OH261456 7.153 9.798 10.744 0.2953 -0.3716 -0.0068 + 2278TIP3 H161457 7.148 9.890 10.718 0.5780 -0.7489 -1.4500 + 2278TIP3 H261458 7.067 9.781 10.784 -0.3244 0.1382 -1.0637 + 2279TIP3 OH261459 2.103 10.281 10.184 0.4303 0.0264 0.6301 + 2279TIP3 H161460 2.059 10.227 10.118 0.4348 0.9626 -0.1609 + 2279TIP3 H261461 2.196 10.270 10.165 0.4056 1.0860 -0.1897 + 2280TIP3 OH261462 7.538 2.647 8.476 -0.1739 0.1844 -0.4689 + 2280TIP3 H161463 7.529 2.555 8.500 0.3991 0.4605 0.9243 + 2280TIP3 H261464 7.623 2.673 8.512 -1.0143 1.6611 0.5733 + 2281TIP3 OH261465 1.219 3.493 14.488 0.0135 0.0918 0.0180 + 2281TIP3 H161466 1.228 3.398 14.482 -1.2826 -0.1760 1.5311 + 2281TIP3 H261467 1.130 3.507 14.520 -0.0853 1.8689 -0.8738 + 2282TIP3 OH261468 0.591 6.607 8.124 0.2473 -0.2453 0.2226 + 2282TIP3 H161469 0.623 6.682 8.075 -1.6579 0.7480 0.3801 + 2282TIP3 H261470 0.669 6.567 8.162 1.4093 0.9982 -0.7779 + 2283TIP3 OH261471 7.082 6.450 12.901 -0.2609 -0.0616 -0.1854 + 2283TIP3 H161472 7.045 6.409 12.823 2.0230 0.1581 -1.4643 + 2283TIP3 H261473 7.100 6.540 12.875 2.4604 -0.5175 -0.1801 + 2284TIP3 OH261474 2.585 7.440 13.204 -0.4671 -0.3621 -0.4745 + 2284TIP3 H161475 2.625 7.435 13.117 -0.3492 -1.0151 -0.3922 + 2284TIP3 H261476 2.638 7.505 13.251 -1.0676 0.6348 -1.1520 + 2285TIP3 OH261477 8.200 8.718 11.699 0.4521 -0.4243 0.8256 + 2285TIP3 H161478 8.157 8.802 11.682 -0.8551 -1.0627 0.8307 + 2285TIP3 H261479 8.273 8.740 11.757 0.5802 0.7979 0.2295 + 2286TIP3 OH261480 1.413 4.069 8.782 -0.0578 -0.0319 0.3374 + 2286TIP3 H161481 1.471 4.115 8.721 -0.4096 0.7756 0.6071 + 2286TIP3 H261482 1.448 3.980 8.785 1.1758 0.4429 0.5091 + 2287TIP3 OH261483 3.369 1.591 10.277 0.0985 0.0108 0.2747 + 2287TIP3 H161484 3.321 1.596 10.194 -0.6426 0.2667 0.7033 + 2287TIP3 H261485 3.447 1.539 10.257 0.0914 0.3394 -0.6534 + 2288TIP3 OH261486 1.293 3.706 13.267 -0.3362 -0.2636 0.4971 + 2288TIP3 H161487 1.207 3.664 13.263 0.6198 -2.2333 -0.8411 + 2288TIP3 H261488 1.289 3.773 13.199 -0.6926 -0.5700 0.2099 + 2289TIP3 OH261489 8.411 0.607 11.945 -0.1594 -0.2854 -0.3389 + 2289TIP3 H161490 8.359 0.654 12.010 0.4740 0.3719 -0.2938 + 2289TIP3 H261491 8.479 0.562 11.995 -0.1803 -0.4672 -0.4704 + 2290TIP3 OH261492 11.156 9.831 13.354 -0.0377 -0.1947 0.3390 + 2290TIP3 H161493 11.171 9.867 13.266 0.2224 -1.3476 -0.1148 + 2290TIP3 H261494 11.236 9.851 13.402 0.9616 -1.8580 -0.5222 + 2291TIP3 OH261495 5.951 9.664 13.812 0.2589 0.1064 -0.5263 + 2291TIP3 H161496 6.002 9.745 13.814 -0.2564 0.4353 -0.4963 + 2291TIP3 H261497 5.910 9.659 13.899 1.5581 -1.0223 0.0576 + 2292TIP3 OH261498 2.727 5.719 9.657 -0.4155 0.1264 0.1006 + 2292TIP3 H161499 2.723 5.695 9.749 -3.3045 -1.6894 -0.3886 + 2292TIP3 H261500 2.667 5.793 9.649 -0.6562 -0.1158 -0.4010 + 2293TIP3 OH261501 2.523 5.767 12.010 0.0480 0.3960 -0.2455 + 2293TIP3 H161502 2.444 5.811 12.042 -0.1000 0.1688 -0.2910 + 2293TIP3 H261503 2.552 5.713 12.083 -0.5059 -0.4148 -0.6065 + 2294TIP3 OH261504 3.672 1.251 12.137 -0.8529 0.1093 0.4759 + 2294TIP3 H161505 3.622 1.328 12.108 1.0341 1.1299 -0.1886 + 2294TIP3 H261506 3.701 1.209 12.056 -0.5004 -0.3999 0.8568 + 2295TIP3 OH261507 7.877 9.825 11.065 0.0936 0.1775 -0.2588 + 2295TIP3 H161508 7.828 9.760 11.116 -0.5168 0.2535 -0.7484 + 2295TIP3 H261509 7.829 9.833 10.983 0.6552 0.6124 -0.5501 + 2296TIP3 OH261510 5.790 3.752 11.944 0.2358 0.2608 -0.2564 + 2296TIP3 H161511 5.788 3.719 12.034 2.1646 1.2081 0.1814 + 2296TIP3 H261512 5.753 3.840 11.949 -0.8574 -0.1529 -0.6561 + 2297TIP3 OH261513 9.828 4.352 12.007 -0.0328 0.4381 -0.1020 + 2297TIP3 H161514 9.789 4.265 12.008 -0.5214 0.6584 0.2908 + 2297TIP3 H261515 9.829 4.379 12.099 1.6349 0.1824 -0.0122 + 2298TIP3 OH261516 8.753 3.977 7.923 -0.2268 0.6855 -0.2171 + 2298TIP3 H161517 8.799 4.039 7.866 -1.0399 1.4175 -0.0922 + 2298TIP3 H261518 8.785 3.998 8.011 1.0514 -0.4643 -0.3744 + 2299TIP3 OH261519 10.805 4.012 8.967 0.2795 -0.0959 -0.2997 + 2299TIP3 H161520 10.840 3.937 9.016 -1.1566 -1.1671 -0.8249 + 2299TIP3 H261521 10.776 4.072 9.035 -0.3287 -0.9052 0.1848 + 2300TIP3 OH261522 9.611 6.609 13.180 0.8801 0.0938 -0.4081 + 2300TIP3 H161523 9.530 6.562 13.196 -0.2009 2.1007 0.3918 + 2300TIP3 H261524 9.661 6.599 13.260 1.1576 -0.6202 -0.6655 + 2301TIP3 OH261525 2.677 2.385 8.436 0.1817 0.2424 -0.4041 + 2301TIP3 H161526 2.748 2.386 8.372 0.2388 -0.4744 -0.3562 + 2301TIP3 H261527 2.721 2.388 8.521 0.2055 -1.2901 -0.3492 + 2302TIP3 OH261528 4.656 0.643 10.837 -0.1314 -0.4404 -0.0065 + 2302TIP3 H161529 4.716 0.571 10.860 0.3181 0.0798 0.5026 + 2302TIP3 H261530 4.611 0.613 10.758 1.1742 -0.6472 -0.6998 + 2303TIP3 OH261531 6.531 11.233 14.014 0.2210 0.7204 -0.2772 + 2303TIP3 H161532 6.440 11.239 14.044 0.6779 1.4529 1.0495 + 2303TIP3 H261533 6.524 11.214 13.921 -1.3006 1.2715 -0.3091 + 2304TIP3 OH261534 10.892 4.355 11.442 -0.7255 -0.2470 0.7360 + 2304TIP3 H161535 10.926 4.303 11.370 0.1906 -0.1596 1.0846 + 2304TIP3 H261536 10.800 4.370 11.421 -0.7758 -1.2490 0.1937 + 2305TIP3 OH261537 4.481 6.994 11.040 -0.2504 -0.1724 0.1007 + 2305TIP3 H161538 4.408 6.990 10.978 -2.6147 0.1277 2.6518 + 2305TIP3 H261539 4.518 7.081 11.028 -1.0407 0.0935 -0.5043 + 2306TIP3 OH261540 0.848 10.236 7.628 0.3437 -0.5268 -0.3230 + 2306TIP3 H161541 0.919 10.223 7.691 0.1926 0.1715 0.0028 + 2306TIP3 H261542 0.890 10.284 7.556 0.5950 -1.6206 -0.9173 + 2307TIP3 OH261543 5.750 9.513 9.914 -0.6085 -0.2455 0.1547 + 2307TIP3 H161544 5.742 9.561 9.997 -0.8683 0.0025 -0.0108 + 2307TIP3 H261545 5.707 9.429 9.931 0.3588 -0.6623 0.6277 + 2308TIP3 OH261546 9.071 0.738 13.421 0.6810 0.1463 0.1072 + 2308TIP3 H161547 9.069 0.834 13.421 -0.7840 0.1423 1.0473 + 2308TIP3 H261548 9.139 0.716 13.485 0.6656 0.5530 0.2693 + 2309TIP3 OH261549 9.345 3.055 11.275 -0.2398 0.0560 0.1778 + 2309TIP3 H161550 9.321 3.021 11.189 -0.6687 -0.7806 0.6187 + 2309TIP3 H261551 9.370 3.146 11.259 2.2162 -0.7757 -1.2599 + 2310TIP3 OH261552 8.639 6.283 12.387 -0.3654 0.5474 0.1684 + 2310TIP3 H161553 8.660 6.304 12.296 -0.7520 -0.8907 -0.2768 + 2310TIP3 H261554 8.723 6.265 12.428 -0.2457 0.6069 -0.0511 + 2311TIP3 OH261555 9.159 10.241 10.232 0.2401 -0.0414 0.5295 + 2311TIP3 H161556 9.176 10.326 10.192 0.3626 -0.2650 0.0929 + 2311TIP3 H261557 9.074 10.251 10.275 -0.0861 0.0886 -0.1333 + 2312TIP3 OH261558 7.783 7.212 9.555 0.1278 0.1560 0.2239 + 2312TIP3 H161559 7.708 7.162 9.586 0.3715 -0.5846 -0.3530 + 2312TIP3 H261560 7.839 7.223 9.631 -0.6416 0.8771 0.7044 + 2313TIP3 OH261561 2.912 4.274 12.617 -0.1166 0.6060 0.6209 + 2313TIP3 H161562 2.822 4.277 12.651 0.3700 -0.2156 2.0516 + 2313TIP3 H261563 2.963 4.323 12.681 0.3672 1.7297 -0.5815 + 2314TIP3 OH261564 0.420 6.765 9.862 0.5416 0.2892 -0.2707 + 2314TIP3 H161565 0.509 6.733 9.849 0.3249 -0.1245 -0.8079 + 2314TIP3 H261566 0.411 6.839 9.802 0.4885 0.2516 -0.3109 + 2315TIP3 OH261567 3.739 2.363 8.653 0.7068 -0.5070 -0.1172 + 2315TIP3 H161568 3.775 2.451 8.650 0.1769 -0.2944 -0.4283 + 2315TIP3 H261569 3.664 2.366 8.594 0.2211 -0.9617 0.4668 + 2316TIP3 OH261570 8.871 3.732 9.368 0.3895 -0.0388 -0.4481 + 2316TIP3 H161571 8.894 3.642 9.393 -0.1991 -0.4940 -1.5055 + 2316TIP3 H261572 8.777 3.739 9.384 0.6439 0.8073 0.8268 + 2317TIP3 OH261573 3.735 7.611 10.067 0.4707 -0.2836 -0.1830 + 2317TIP3 H161574 3.741 7.521 10.034 -1.1468 -0.2581 -0.6166 + 2317TIP3 H261575 3.642 7.632 10.062 0.7179 1.1216 0.7375 + 2318TIP3 OH261576 4.265 5.732 7.611 0.0718 -0.3959 0.1318 + 2318TIP3 H161577 4.305 5.717 7.525 -1.7503 -0.1360 -0.8099 + 2318TIP3 H261578 4.233 5.823 7.606 2.0078 0.4698 1.9861 + 2319TIP3 OH261579 6.491 5.479 9.017 -0.6214 -0.0907 0.3519 + 2319TIP3 H161580 6.530 5.396 8.990 0.3630 0.7960 -1.1192 + 2319TIP3 H261581 6.509 5.485 9.110 0.3262 -0.9869 0.2480 + 2320TIP3 OH261582 0.969 4.613 12.623 0.9654 0.0550 0.6928 + 2320TIP3 H161583 0.924 4.598 12.539 0.9929 -0.9795 0.8540 + 2320TIP3 H261584 1.050 4.561 12.616 0.8969 -0.1496 1.4181 + 2321TIP3 OH261585 1.255 11.139 8.201 0.7246 0.7369 0.0305 + 2321TIP3 H161586 1.343 11.164 8.228 1.4739 -2.4903 1.0806 + 2321TIP3 H261587 1.267 11.096 8.116 -0.0366 1.2784 -0.3696 + 2322TIP3 OH261588 6.433 3.961 8.946 -0.4955 0.4244 -0.3439 + 2322TIP3 H161589 6.339 3.947 8.959 -0.3084 0.0886 0.6685 + 2322TIP3 H261590 6.437 4.032 8.881 -1.4442 0.1080 -0.7712 + 2323TIP3 OH261591 9.586 7.877 10.509 0.0293 -0.2749 -0.6245 + 2323TIP3 H161592 9.635 7.795 10.498 -0.7089 -0.5637 -2.0698 + 2323TIP3 H261593 9.495 7.849 10.516 -0.0519 0.3240 0.9211 + 2324TIP3 OH261594 2.544 2.931 7.001 -0.0318 0.5073 -0.3092 + 2324TIP3 H161595 2.620 2.936 7.058 1.1611 -0.7474 -1.7042 + 2324TIP3 H261596 2.486 3.001 7.032 0.3879 -0.2961 2.5901 + 2325TIP3 OH261597 9.067 5.472 10.486 0.2126 -0.1573 0.3165 + 2325TIP3 H161598 9.031 5.559 10.470 0.2710 -0.5670 -2.5180 + 2325TIP3 H261599 9.155 5.488 10.519 0.6321 0.8979 -1.2257 + 2326TIP3 OH261600 2.516 2.778 13.983 0.3259 -0.3320 0.4041 + 2326TIP3 H161601 2.485 2.702 13.935 -1.1737 0.7250 -0.3860 + 2326TIP3 H261602 2.503 2.851 13.923 3.1382 0.4124 0.5425 + 2327TIP3 OH261603 0.273 5.707 14.382 0.1274 -0.4741 -0.4481 + 2327TIP3 H161604 0.322 5.753 14.314 -0.4971 0.7805 -0.0716 + 2327TIP3 H261605 0.340 5.679 14.444 0.3623 1.9003 0.4681 + 2328TIP3 OH261606 2.971 0.734 11.328 0.2586 0.0479 -0.3562 + 2328TIP3 H161607 2.912 0.809 11.323 0.3070 0.0347 -1.2333 + 2328TIP3 H261608 2.959 0.700 11.417 -0.8964 0.1751 -0.4510 + 2329TIP3 OH261609 6.766 0.149 10.180 0.4339 0.0290 0.0413 + 2329TIP3 H161610 6.759 0.106 10.095 0.1169 -0.0479 0.1054 + 2329TIP3 H261611 6.709 0.098 10.237 -1.0263 1.3131 -0.1917 + 2330TIP3 OH261612 0.737 10.198 9.607 0.0815 -0.0817 -0.7072 + 2330TIP3 H161613 0.700 10.169 9.524 -0.4514 1.0285 -0.8727 + 2330TIP3 H261614 0.781 10.280 9.586 -2.4554 1.7285 0.5786 + 2331TIP3 OH261615 5.412 0.483 7.683 0.1703 -0.1972 -0.3294 + 2331TIP3 H161616 5.431 0.476 7.590 1.5280 2.1608 -0.3173 + 2331TIP3 H261617 5.419 0.393 7.716 2.9245 -0.7125 -1.9576 + 2332TIP3 OH261618 10.000 9.559 11.861 0.0737 0.4178 0.3151 + 2332TIP3 H161619 10.048 9.519 11.933 -0.1481 -0.1496 0.1491 + 2332TIP3 H261620 9.918 9.589 11.900 -0.8485 -1.5043 -0.0434 + 2333TIP3 OH261621 8.658 1.210 12.519 -0.8704 -0.0245 -0.3579 + 2333TIP3 H161622 8.614 1.207 12.434 0.3467 0.0634 -1.0228 + 2333TIP3 H261623 8.588 1.220 12.583 -1.9838 -1.9308 -1.1853 + 2334TIP3 OH261624 7.588 6.187 9.154 0.4582 0.1243 0.3992 + 2334TIP3 H161625 7.667 6.184 9.100 0.2350 -0.3201 0.0956 + 2334TIP3 H261626 7.516 6.175 9.092 0.0083 2.4057 0.3812 + 2335TIP3 OH261627 1.235 10.309 10.716 0.0549 -0.5032 0.6238 + 2335TIP3 H161628 1.323 10.282 10.691 -0.1092 -0.6753 0.2280 + 2335TIP3 H261629 1.242 10.404 10.730 -0.0969 -0.1992 -1.1797 + 2336TIP3 OH261630 10.908 1.851 15.273 0.3043 -0.3847 -0.2632 + 2336TIP3 H161631 10.844 1.922 15.273 0.3160 -0.3673 0.2144 + 2336TIP3 H261632 10.993 1.896 15.279 0.2875 -0.4490 0.5746 + 2337TIP3 OH261633 2.413 0.803 11.191 0.3648 0.0876 -0.4243 + 2337TIP3 H161634 2.388 0.891 11.220 -0.2612 -0.4443 0.7200 + 2337TIP3 H261635 2.359 0.787 11.114 1.1451 1.0510 -1.1912 + 2338TIP3 OH261636 5.238 8.827 10.883 0.1766 0.2589 -0.0287 + 2338TIP3 H161637 5.231 8.877 10.802 -0.7928 -0.0637 -0.1626 + 2338TIP3 H261638 5.147 8.804 10.905 0.5700 -1.2026 0.1654 + 2339TIP3 OH261639 1.460 2.185 7.178 -0.1370 -0.5962 -0.1843 + 2339TIP3 H161640 1.467 2.117 7.245 -1.9103 -0.9345 -0.2868 + 2339TIP3 H261641 1.383 2.161 7.127 -1.7044 2.1604 0.6198 + 2340TIP3 OH261642 5.329 9.988 10.618 -0.3502 0.0860 -0.1170 + 2340TIP3 H161643 5.260 9.940 10.664 -1.2301 1.3982 0.0019 + 2340TIP3 H261644 5.282 10.048 10.560 0.6775 1.0536 0.0038 + 2341TIP3 OH261645 4.224 2.309 9.399 -0.7251 0.5233 -0.5010 + 2341TIP3 H161646 4.199 2.218 9.413 0.9287 -0.3041 -2.4107 + 2341TIP3 H261647 4.268 2.334 9.480 -1.0050 -0.4463 -0.0341 + 2342TIP3 OH261648 5.241 3.074 9.979 0.7842 0.3862 -0.0081 + 2342TIP3 H161649 5.183 3.024 10.036 0.7810 0.5227 0.1111 + 2342TIP3 H261650 5.289 3.009 9.929 0.1777 0.2779 -0.4616 + 2343TIP3 OH261651 0.355 1.179 13.167 0.5512 0.2116 -0.1811 + 2343TIP3 H161652 0.293 1.250 13.184 -0.1305 -0.4821 0.3049 + 2343TIP3 H261653 0.318 1.104 13.213 1.2071 -0.4892 -0.7806 + 2344TIP3 OH261654 9.802 5.597 10.453 -0.2477 -0.6581 -0.1912 + 2344TIP3 H161655 9.706 5.600 10.445 -0.2847 1.2781 0.4658 + 2344TIP3 H261656 9.828 5.689 10.459 1.7766 -1.0774 -1.4816 + 2345TIP3 OH261657 6.978 9.233 9.106 -0.3731 0.1793 -0.1113 + 2345TIP3 H161658 6.891 9.270 9.091 -0.5343 1.5173 3.1991 + 2345TIP3 H261659 6.963 9.139 9.107 -1.3486 0.2706 -1.5631 + 2346TIP3 OH261660 7.110 10.597 11.993 -0.0628 0.0074 -0.0625 + 2346TIP3 H161661 7.141 10.506 11.987 0.5912 0.2294 -0.1260 + 2346TIP3 H261662 7.080 10.607 12.083 -0.4261 -0.3674 -0.1422 + 2347TIP3 OH261663 3.773 3.658 12.573 0.6578 0.4250 -0.1210 + 2347TIP3 H161664 3.763 3.623 12.661 -0.6019 0.6680 -0.1520 + 2347TIP3 H261665 3.814 3.587 12.523 2.1032 0.5647 0.8284 + 2348TIP3 OH261666 7.760 1.838 9.436 0.6125 0.3299 0.0440 + 2348TIP3 H161667 7.794 1.891 9.364 -0.7178 1.2467 0.0554 + 2348TIP3 H261668 7.690 1.786 9.397 0.3545 0.3111 0.5217 + 2349TIP3 OH261669 1.406 10.050 7.789 0.2117 0.1775 0.0922 + 2349TIP3 H161670 1.419 10.018 7.700 0.9344 -1.1676 0.6540 + 2349TIP3 H261671 1.404 10.146 7.781 -0.6912 0.0563 -1.4725 + 2350TIP3 OH261672 9.732 9.608 8.308 0.1809 -0.2531 -0.0294 + 2350TIP3 H161673 9.805 9.597 8.369 1.3550 2.2336 -0.8498 + 2350TIP3 H261674 9.691 9.690 8.335 -0.6463 -0.2387 -1.2544 + 2351TIP3 OH261675 8.818 6.696 13.901 0.5144 -0.0247 0.3300 + 2351TIP3 H161676 8.800 6.630 13.967 0.8739 -0.7154 -0.2540 + 2351TIP3 H261677 8.742 6.755 13.905 0.2994 -0.3406 1.0034 + 2352TIP3 OH261678 8.005 5.724 9.329 -0.1107 0.1355 0.0570 + 2352TIP3 H161679 7.952 5.682 9.261 -1.3025 1.2234 0.2858 + 2352TIP3 H261680 7.994 5.667 9.406 0.4019 -0.5309 -0.3500 + 2353TIP3 OH261681 4.251 1.817 12.985 -0.1623 -0.3868 -0.4321 + 2353TIP3 H161682 4.279 1.885 13.047 0.9475 -0.8684 -0.3888 + 2353TIP3 H261683 4.162 1.843 12.960 0.6849 1.8590 -1.4476 + 2354TIP3 OH261684 8.630 7.945 11.296 0.0114 -0.0315 -0.6947 + 2354TIP3 H161685 8.582 8.022 11.265 -2.4322 -1.2014 -0.0680 + 2354TIP3 H261686 8.627 7.951 11.391 1.5868 0.1177 -0.6418 + 2355TIP3 OH261687 9.235 2.225 12.461 0.2199 -0.3596 -0.0399 + 2355TIP3 H161688 9.238 2.211 12.556 0.3723 -1.8107 -0.2343 + 2355TIP3 H261689 9.145 2.252 12.444 0.5412 1.3113 0.6623 + 2356TIP3 OH261690 2.833 4.594 13.306 0.1902 -0.4200 -0.1365 + 2356TIP3 H161691 2.831 4.686 13.279 0.2307 -0.2954 0.2732 + 2356TIP3 H261692 2.763 4.587 13.372 0.6160 -0.5255 0.3124 + 2357TIP3 OH261693 9.118 5.657 11.296 -0.2612 0.7607 -0.0088 + 2357TIP3 H161694 9.207 5.630 11.317 -0.9430 0.1180 2.3815 + 2357TIP3 H261695 9.070 5.575 11.285 -1.3730 0.9100 2.8332 + 2358TIP3 OH261696 2.374 4.643 10.198 -0.2223 -0.1390 -0.0263 + 2358TIP3 H161697 2.293 4.625 10.245 1.2062 -0.9722 2.2944 + 2358TIP3 H261698 2.396 4.560 10.155 -1.0562 0.3704 -1.5260 + 2359TIP3 OH261699 10.828 1.893 8.708 1.0089 -0.1203 0.4196 + 2359TIP3 H161700 10.861 1.804 8.724 -0.2074 -0.5064 0.8896 + 2359TIP3 H261701 10.734 1.887 8.724 0.7606 1.0440 -0.4954 + 2360TIP3 OH261702 11.099 7.558 9.261 0.5471 0.3628 0.3070 + 2360TIP3 H161703 11.078 7.482 9.315 -1.0499 1.1858 0.8895 + 2360TIP3 H261704 11.072 7.532 9.173 0.2639 0.1602 0.4518 + 2361TIP3 OH261705 4.726 10.203 8.787 -0.3114 -0.7295 0.4963 + 2361TIP3 H161706 4.718 10.213 8.882 0.9363 2.1025 0.3936 + 2361TIP3 H261707 4.819 10.211 8.769 -0.6777 0.7111 -1.0855 + 2362TIP3 OH261708 8.858 1.022 12.497 -0.1517 -0.9982 0.2206 + 2362TIP3 H161709 8.919 1.020 12.570 0.2021 -0.8665 -0.0660 + 2362TIP3 H261710 8.798 1.094 12.518 0.9545 0.1641 -0.3918 + 2363TIP3 OH261711 10.037 2.298 10.697 -0.0532 -0.2357 -0.3529 + 2363TIP3 H161712 10.049 2.219 10.644 -1.2558 -0.9474 0.3917 + 2363TIP3 H261713 10.030 2.369 10.633 0.3671 -0.8152 -1.0614 + 2364TIP3 OH261714 3.670 0.855 13.841 0.4258 -0.4722 0.4133 + 2364TIP3 H161715 3.737 0.805 13.888 -0.6107 -0.9729 1.4116 + 2364TIP3 H261716 3.676 0.943 13.877 -0.4634 -0.8860 1.6674 + 2365TIP3 OH261717 6.983 9.498 11.177 -0.3676 -0.2293 0.5433 + 2365TIP3 H161718 6.911 9.485 11.238 -0.8725 0.7749 0.1942 + 2365TIP3 H261719 7.031 9.573 11.213 0.7280 -1.1006 0.9631 + 2366TIP3 OH261720 9.590 4.870 9.997 0.0381 0.6602 -0.6254 + 2366TIP3 H161721 9.676 4.835 10.019 -0.3960 -0.7981 -1.1418 + 2366TIP3 H261722 9.569 4.929 10.070 1.5072 1.1387 -0.5505 + 2367TIP3 OH261723 10.814 4.330 14.919 -0.0811 0.2451 0.1466 + 2367TIP3 H161724 10.888 4.287 14.960 -0.4328 -1.2080 -0.6814 + 2367TIP3 H261725 10.764 4.366 14.993 -0.1576 -1.4127 0.9601 + 2368TIP3 OH261726 4.919 2.742 8.541 0.0788 -0.1326 0.1666 + 2368TIP3 H161727 4.948 2.825 8.580 -0.7394 0.9096 -1.3275 + 2368TIP3 H261728 4.878 2.695 8.613 -1.1452 1.6096 0.6878 + 2369TIP3 OH261729 4.510 11.072 8.917 -0.2304 -0.0408 -0.0292 + 2369TIP3 H161730 4.426 11.080 8.871 -1.3603 0.6024 2.0171 + 2369TIP3 H261731 4.549 10.992 8.883 -2.4366 -1.2549 0.0929 + 2370TIP3 OH261732 0.916 4.051 7.687 -0.1377 0.3958 0.1272 + 2370TIP3 H161733 0.848 4.039 7.621 0.6366 0.5403 -0.7182 + 2370TIP3 H261734 0.965 4.128 7.657 -0.2329 0.9307 1.2850 + 2371TIP3 OH261735 9.542 3.341 9.092 -0.4604 -0.2695 0.1854 + 2371TIP3 H161736 9.559 3.247 9.086 -1.6879 -0.3863 -2.8841 + 2371TIP3 H261737 9.448 3.347 9.106 -0.3742 0.5250 0.4320 + 2372TIP3 OH261738 7.423 4.209 14.140 0.5822 -0.3919 -0.1898 + 2372TIP3 H161739 7.456 4.296 14.162 -0.7387 0.0940 -0.0147 + 2372TIP3 H261740 7.380 4.221 14.055 2.0948 -1.3337 -1.1223 + 2373TIP3 OH261741 9.391 7.030 10.730 -0.6766 -0.3404 -0.3588 + 2373TIP3 H161742 9.364 7.080 10.652 -1.2485 -0.5808 -0.3244 + 2373TIP3 H261743 9.312 7.028 10.784 0.2734 1.6238 1.2157 + 2374TIP3 OH261744 4.020 7.977 11.593 0.3046 0.4580 -0.0465 + 2374TIP3 H161745 4.034 7.887 11.622 -1.3352 0.0775 -0.3090 + 2374TIP3 H261746 4.051 7.978 11.502 0.1462 0.0873 -0.1085 + 2375TIP3 OH261747 1.435 4.943 8.583 -0.3042 -0.5052 -0.2574 + 2375TIP3 H161748 1.452 4.898 8.666 -0.8512 0.0810 0.1835 + 2375TIP3 H261749 1.343 4.968 8.588 0.0566 0.9228 -0.3540 + 2376TIP3 OH261750 3.062 9.061 8.685 0.5899 0.2301 0.0814 + 2376TIP3 H161751 3.001 9.127 8.652 2.0961 0.6509 -2.0712 + 2376TIP3 H261752 3.035 8.980 8.643 -0.3806 -0.2827 1.6153 + 2377TIP3 OH261753 4.851 8.944 12.970 0.1338 -0.6767 -0.2630 + 2377TIP3 H161754 4.775 8.995 12.997 1.7475 1.7397 0.0207 + 2377TIP3 H261755 4.907 8.942 13.047 0.7488 -1.7248 -0.7089 + 2378TIP3 OH261756 4.113 3.703 12.682 -0.0156 0.4237 -0.8088 + 2378TIP3 H161757 4.096 3.740 12.768 0.7505 -1.7113 0.3581 + 2378TIP3 H261758 4.109 3.608 12.696 0.4866 0.0095 -3.0583 + 2379TIP3 OH261759 9.786 9.938 11.561 0.2360 -0.3448 0.4342 + 2379TIP3 H161760 9.798 9.906 11.651 -0.0730 2.6425 1.6416 + 2379TIP3 H261761 9.694 9.963 11.556 0.3153 -0.2210 -0.6415 + 2380TIP3 OH261762 6.006 9.802 8.530 0.3248 -0.1269 0.7415 + 2380TIP3 H161763 6.008 9.886 8.576 1.3194 -0.8767 2.1366 + 2380TIP3 H261764 5.974 9.740 8.595 0.0798 -0.9265 -0.1258 + 2381TIP3 OH261765 5.621 1.487 7.619 0.2729 0.8248 0.2779 + 2381TIP3 H161766 5.562 1.522 7.552 0.7953 2.0971 0.4457 + 2381TIP3 H261767 5.706 1.526 7.599 0.8192 -0.1314 0.6773 + 2382TIP3 OH261768 2.644 2.432 11.348 0.2156 0.2002 -0.1683 + 2382TIP3 H161769 2.685 2.437 11.434 -0.4232 0.7597 0.1180 + 2382TIP3 H261770 2.620 2.340 11.338 1.9196 -0.2273 -0.5451 + 2383TIP3 OH261771 6.472 5.764 10.363 -0.1732 -0.0136 -0.2459 + 2383TIP3 H161772 6.481 5.837 10.424 1.1320 -0.4171 0.0843 + 2383TIP3 H261773 6.378 5.758 10.345 -0.3466 1.4446 0.0750 + 2384TIP3 OH261774 4.982 11.044 13.290 0.5461 0.1668 -0.7652 + 2384TIP3 H161775 5.004 11.016 13.201 0.2624 -0.1125 -0.7506 + 2384TIP3 H261776 4.921 10.976 13.321 0.1368 0.6121 -0.5938 + 2385TIP3 OH261777 8.495 6.003 10.372 -0.2657 0.4222 -0.7817 + 2385TIP3 H161778 8.505 6.097 10.387 3.4859 0.5138 -2.6595 + 2385TIP3 H261779 8.583 5.967 10.387 -0.6952 -2.1806 -3.5222 + 2386TIP3 OH261780 4.810 9.390 7.636 0.0562 0.5826 -0.3503 + 2386TIP3 H161781 4.792 9.331 7.563 1.0288 0.5263 -0.5524 + 2386TIP3 H261782 4.723 9.416 7.667 -0.4234 -1.1331 -0.1161 + 2387TIP3 OH261783 0.582 6.148 9.589 -0.1569 -0.0735 0.3086 + 2387TIP3 H161784 0.618 6.078 9.535 -2.2321 -0.0899 -1.1723 + 2387TIP3 H261785 0.659 6.198 9.619 1.1895 -1.4278 -0.7446 + 2388TIP3 OH261786 6.605 9.955 11.750 0.3419 0.2621 0.1810 + 2388TIP3 H161787 6.654 10.035 11.767 1.8641 -0.1917 -1.6686 + 2388TIP3 H261788 6.513 9.981 11.754 0.7942 2.0307 -0.0258 + 2389TIP3 OH261789 10.592 8.909 13.473 -0.2073 0.2954 0.0215 + 2389TIP3 H161790 10.506 8.874 13.450 -0.0520 -0.4922 0.6058 + 2389TIP3 H261791 10.654 8.850 13.430 0.0809 -0.9249 2.0095 + 2390TIP3 OH261792 6.162 7.713 7.550 -0.4668 -1.0740 0.0403 + 2390TIP3 H161793 6.140 7.624 7.577 1.3119 -0.9430 2.2738 + 2390TIP3 H261794 6.258 7.713 7.543 -0.5201 0.3632 -1.1491 + 2391TIP3 OH261795 4.876 2.893 8.327 0.7104 0.0458 0.2322 + 2391TIP3 H161796 4.788 2.883 8.290 1.2427 0.3141 -1.1881 + 2391TIP3 H261797 4.880 2.829 8.398 -1.1307 1.0393 1.3233 + 2392TIP3 OH261798 9.647 2.691 9.375 -0.4995 -0.6748 -0.2046 + 2392TIP3 H161799 9.724 2.700 9.430 -1.1855 1.1323 0.5429 + 2392TIP3 H261800 9.604 2.776 9.380 -0.5375 -0.3481 -3.6714 + 2393TIP3 OH261801 3.419 8.816 11.776 -0.2035 0.3828 -0.2854 + 2393TIP3 H161802 3.362 8.868 11.719 -0.1878 0.8550 0.1182 + 2393TIP3 H261803 3.472 8.764 11.716 -1.9306 -1.0375 -0.6360 + 2394TIP3 OH261804 0.638 9.035 12.935 0.5820 -0.3492 0.2949 + 2394TIP3 H161805 0.608 9.081 12.857 0.5584 0.8176 0.9681 + 2394TIP3 H261806 0.733 9.050 12.937 0.6625 -0.8304 0.2058 + 2395TIP3 OH261807 1.332 1.762 13.003 0.0478 -0.5251 -0.5913 + 2395TIP3 H161808 1.414 1.751 13.051 -0.9646 1.4211 1.8079 + 2395TIP3 H261809 1.356 1.818 12.929 1.1265 -1.1964 -0.7749 + 2396TIP3 OH261810 10.881 5.314 12.133 0.6764 0.0314 0.7046 + 2396TIP3 H161811 10.925 5.359 12.060 -0.3202 0.5933 0.4153 + 2396TIP3 H261812 10.950 5.265 12.177 1.2303 -0.7142 -0.9131 + 2397TIP3 OH261813 10.969 1.523 11.262 -1.0065 0.5297 0.1516 + 2397TIP3 H161814 10.973 1.470 11.183 0.0153 -0.8441 1.0704 + 2397TIP3 H261815 11.038 1.589 11.250 1.5821 -1.7718 1.2369 + 2398TIP3 OH261816 1.201 9.978 10.389 0.2496 -0.2815 -0.6660 + 2398TIP3 H161817 1.215 9.918 10.315 -1.4214 -0.2298 -1.0624 + 2398TIP3 H261818 1.255 9.942 10.460 -1.3400 -2.7955 -0.6187 + 2399TIP3 OH261819 0.379 3.107 8.951 0.1563 0.2833 -0.3977 + 2399TIP3 H161820 0.314 3.157 8.902 -0.4564 1.0749 1.1921 + 2399TIP3 H261821 0.384 3.149 9.036 0.3127 -1.7877 0.6788 + 2400TIP3 OH261822 5.950 7.956 11.140 -0.1922 0.3384 -0.3736 + 2400TIP3 H161823 5.999 8.037 11.154 -0.4598 0.3630 0.4602 + 2400TIP3 H261824 5.901 7.943 11.221 -0.7207 -0.2677 -0.7816 + 2401TIP3 OH261825 8.067 8.755 10.349 -0.3898 -0.1286 0.0187 + 2401TIP3 H161826 8.008 8.780 10.420 0.3216 -1.8924 1.2860 + 2401TIP3 H261827 8.009 8.740 10.274 -1.3051 0.2439 0.6350 + 2402TIP3 OH261828 0.609 0.107 13.503 0.0405 -0.4410 0.0190 + 2402TIP3 H161829 0.629 0.078 13.592 0.9269 -1.6330 -0.5344 + 2402TIP3 H261830 0.695 0.115 13.461 -0.2416 1.6290 -0.3164 + 2403TIP3 OH261831 4.957 11.202 7.622 0.2492 -0.0125 -0.4420 + 2403TIP3 H161832 5.045 11.192 7.658 -0.5558 -0.1731 1.5903 + 2403TIP3 H261833 4.941 11.296 7.623 0.8833 0.1588 -2.1703 + 2404TIP3 OH261834 8.572 10.627 12.794 0.4787 0.4825 -0.1680 + 2404TIP3 H161835 8.645 10.608 12.852 -0.1334 -0.0936 0.4226 + 2404TIP3 H261836 8.590 10.577 12.714 -0.0938 -1.0139 0.6054 + 2405TIP3 OH261837 8.562 3.325 8.473 0.2296 0.1219 0.7282 + 2405TIP3 H161838 8.562 3.410 8.516 2.0076 -0.2604 1.6011 + 2405TIP3 H261839 8.597 3.265 8.539 -1.3041 -1.3751 0.2506 + 2406TIP3 OH261840 11.579 7.871 13.732 -0.0049 0.5713 -0.4846 + 2406TIP3 H161841 11.544 7.928 13.801 0.5586 0.6448 -0.2586 + 2406TIP3 H261842 11.549 7.783 13.756 0.3238 0.5746 -0.0548 + 2407TIP3 OH261843 6.425 10.531 8.611 -0.3603 -0.2507 0.1652 + 2407TIP3 H161844 6.359 10.600 8.614 -0.2349 -0.1568 1.3817 + 2407TIP3 H261845 6.507 10.577 8.595 -0.2664 -0.0875 1.0481 + 2408TIP3 OH261846 1.724 0.399 11.128 -0.1286 0.1819 0.2989 + 2408TIP3 H161847 1.677 0.319 11.153 -1.1895 0.4785 -0.6457 + 2408TIP3 H261848 1.811 0.388 11.166 0.2651 -2.1171 -1.0509 + 2409TIP3 OH261849 4.723 1.133 9.183 -0.1431 0.6385 0.0175 + 2409TIP3 H161850 4.791 1.079 9.225 0.4305 1.9934 0.8736 + 2409TIP3 H261851 4.769 1.177 9.111 -0.5531 0.1942 -0.5266 + 2410TIP3 OH261852 1.826 8.016 9.670 0.0327 0.0548 -0.1727 + 2410TIP3 H161853 1.790 7.970 9.745 0.3179 -1.2658 -0.8182 + 2410TIP3 H261854 1.774 8.096 9.664 -1.0582 -0.5889 0.4599 + 2411TIP3 OH261855 2.660 0.732 11.444 -0.0590 -0.3515 0.0555 + 2411TIP3 H161856 2.610 0.662 11.402 0.8644 -0.8241 -0.2917 + 2411TIP3 H261857 2.671 0.798 11.376 0.9191 -0.8463 -0.2780 + 2412TIP3 OH261858 8.064 2.576 8.563 0.3944 0.5336 0.2943 + 2412TIP3 H161859 8.097 2.487 8.576 0.6385 0.3330 -1.5217 + 2412TIP3 H261860 7.970 2.570 8.579 0.6481 0.3667 1.9678 + 2413TIP3 OH261861 9.110 2.544 8.940 0.3313 0.2265 -0.0822 + 2413TIP3 H161862 9.153 2.568 8.858 0.4247 -1.1763 -0.4682 + 2413TIP3 H261863 9.092 2.451 8.931 -1.7299 0.5111 0.5627 + 2414TIP3 OH261864 5.448 4.545 13.857 0.0238 -0.2612 -0.4615 + 2414TIP3 H161865 5.370 4.590 13.825 1.1506 1.3297 -1.1365 + 2414TIP3 H261866 5.496 4.521 13.778 0.4500 -0.7927 -0.0471 + 2415TIP3 OH261867 3.447 8.795 10.976 -0.3625 0.1165 -0.4417 + 2415TIP3 H161868 3.455 8.880 11.020 -0.5492 -0.4720 0.7640 + 2415TIP3 H261869 3.391 8.744 11.034 3.6667 -2.5574 1.5033 + 2416TIP3 OH261870 5.708 4.381 9.648 0.4479 -0.2218 -0.0155 + 2416TIP3 H161871 5.684 4.288 9.640 -1.9307 0.3460 -0.0941 + 2416TIP3 H261872 5.675 4.421 9.567 -0.5289 1.0591 0.9835 + 2417TIP3 OH261873 5.439 8.630 10.894 -0.0514 0.7461 -0.9157 + 2417TIP3 H161874 5.521 8.676 10.876 0.6447 -0.3729 -0.7215 + 2417TIP3 H261875 5.372 8.698 10.890 1.0442 1.9576 0.3861 + 2418TIP3 OH261876 9.298 5.824 11.604 -0.6252 0.2004 -0.0327 + 2418TIP3 H161877 9.352 5.808 11.527 0.0921 1.1393 0.2596 + 2418TIP3 H261878 9.358 5.810 11.678 -1.0581 0.2243 0.3233 + 2419TIP3 OH261879 9.216 4.063 9.305 -0.3064 -0.4537 -0.5750 + 2419TIP3 H161880 9.123 4.050 9.324 0.0397 -1.4035 0.5482 + 2419TIP3 H261881 9.257 4.071 9.390 0.4304 1.8978 -1.0579 + 2420TIP3 OH261882 4.662 0.249 13.761 0.0798 0.4338 -0.1312 + 2420TIP3 H161883 4.711 0.233 13.681 -1.2437 -2.1575 -0.5379 + 2420TIP3 H261884 4.590 0.306 13.734 1.6479 2.6522 0.0801 + 2421TIP3 OH261885 6.803 8.505 13.622 -0.0861 -0.5165 0.0689 + 2421TIP3 H161886 6.891 8.492 13.658 -0.2384 0.0122 0.6453 + 2421TIP3 H261887 6.807 8.468 13.534 0.7665 -0.3391 0.0284 + 2422TIP3 OH261888 9.808 9.401 10.501 -0.2313 -0.5861 1.0284 + 2422TIP3 H161889 9.716 9.397 10.529 -1.3932 -0.3457 -2.1867 + 2422TIP3 H261890 9.826 9.495 10.494 0.0359 -0.6333 1.0776 + 2423TIP3 OH261891 7.181 5.216 9.644 -0.3268 -0.2737 1.0592 + 2423TIP3 H161892 7.220 5.196 9.559 0.8541 -1.3401 1.8090 + 2423TIP3 H261893 7.252 5.257 9.693 0.1516 -2.8555 2.6906 + 2424TIP3 OH261894 8.492 10.832 6.986 -0.2887 0.0841 -0.0137 + 2424TIP3 H161895 8.445 10.756 6.951 -0.9255 1.2240 -1.7372 + 2424TIP3 H261896 8.580 10.798 7.005 -0.1210 -0.8262 -2.0864 + 2425TIP3 OH261897 3.673 11.403 13.473 -0.7807 0.0441 -0.1048 + 2425TIP3 H161898 3.684 11.341 13.400 -1.7791 0.4967 -0.6672 + 2425TIP3 H261899 3.629 11.478 13.434 -2.6473 -0.2841 1.2435 + 2426TIP3 OH261900 0.176 2.217 12.996 -0.1910 0.1194 0.0355 + 2426TIP3 H161901 0.155 2.133 13.036 -0.8780 0.6447 0.7930 + 2426TIP3 H261902 0.103 2.234 12.936 -1.0627 1.0898 1.3340 + 2427TIP3 OH261903 6.035 4.795 10.703 -0.0347 -0.6596 0.1146 + 2427TIP3 H161904 6.097 4.868 10.709 0.7691 -1.3420 0.3272 + 2427TIP3 H261905 5.993 4.793 10.789 0.0363 -0.5230 0.1538 + 2428TIP3 OH261906 0.743 5.711 13.099 0.0616 -0.6359 -0.0893 + 2428TIP3 H161907 0.789 5.657 13.036 0.5936 1.4133 -1.5583 + 2428TIP3 H261908 0.664 5.739 13.053 1.0162 1.8305 -0.3969 + 2429TIP3 OH261909 0.475 4.735 13.227 0.2056 -0.2616 0.3364 + 2429TIP3 H161910 0.438 4.747 13.315 -0.8883 -0.0594 -0.1303 + 2429TIP3 H261911 0.533 4.810 13.215 -1.1820 0.8149 0.1355 + 2430TIP3 OH261912 8.331 4.126 10.727 0.4550 0.0861 0.1009 + 2430TIP3 H161913 8.346 4.203 10.672 0.2754 1.3234 1.7185 + 2430TIP3 H261914 8.276 4.069 10.673 0.3819 1.1821 -1.0451 + 2431TIP3 OH261915 2.104 2.105 9.870 0.2399 1.0999 0.0699 + 2431TIP3 H161916 2.151 2.024 9.888 -0.0107 0.7484 -0.7765 + 2431TIP3 H261917 2.067 2.131 9.954 1.5867 1.1665 0.6610 + 2432TIP3 OH261918 4.861 4.105 11.427 0.1437 0.5656 -0.0585 + 2432TIP3 H161919 4.768 4.113 11.409 0.3082 0.2463 -1.0906 + 2432TIP3 H261920 4.904 4.145 11.351 0.8643 -1.2868 -0.6806 + 2433TIP3 OH261921 8.042 0.011 14.623 -0.4054 -0.6849 0.4298 + 2433TIP3 H161922 7.975 -0.014 14.686 0.8225 1.3196 2.7298 + 2433TIP3 H261923 8.036 0.106 14.618 0.7155 -0.6607 -1.1447 + 2434TIP3 OH261924 4.911 2.584 10.128 0.5143 -0.8477 0.0920 + 2434TIP3 H161925 4.857 2.654 10.091 -0.6394 -1.2786 0.8858 + 2434TIP3 H261926 4.849 2.531 10.179 1.7325 -1.2589 1.1912 + 2435TIP3 OH261927 3.746 3.568 8.258 -0.8844 0.2570 -0.3476 + 2435TIP3 H161928 3.737 3.506 8.186 -0.9618 -2.5646 1.8831 + 2435TIP3 H261929 3.835 3.602 8.251 -0.3960 -1.0950 -0.9660 + 2436TIP3 OH261930 8.794 0.137 10.728 0.3389 0.6235 -0.2696 + 2436TIP3 H161931 8.759 0.169 10.812 0.1916 2.5824 -1.0113 + 2436TIP3 H261932 8.868 0.195 10.710 -0.7335 1.4436 -2.3431 + 2437TIP3 OH261933 3.556 3.985 13.984 0.1101 -0.1061 -0.3925 + 2437TIP3 H161934 3.491 4.053 13.998 0.2718 -0.0276 -0.0202 + 2437TIP3 H261935 3.545 3.925 14.057 -1.4742 -1.6518 -1.8102 + 2438TIP3 OH261936 1.567 2.612 14.537 0.2205 0.0359 0.0712 + 2438TIP3 H161937 1.613 2.641 14.459 1.5157 -0.0749 0.7603 + 2438TIP3 H261938 1.627 2.549 14.578 -2.0285 -2.9666 -0.8570 + 2439TIP3 OH261939 4.496 3.160 7.980 0.2480 -0.0270 -0.0681 + 2439TIP3 H161940 4.421 3.151 8.038 -0.2034 0.5422 -0.5455 + 2439TIP3 H261941 4.572 3.151 8.037 -0.1175 -2.6571 0.1493 + 2440TIP3 OH261942 7.693 8.443 7.879 -0.1780 -0.4634 -0.8887 + 2440TIP3 H161943 7.717 8.446 7.971 -0.2178 -0.7916 -0.8678 + 2440TIP3 H261944 7.654 8.529 7.861 1.0459 0.1020 -0.9357 + 2441TIP3 OH261945 2.920 6.944 12.543 0.9137 -0.3836 -0.1647 + 2441TIP3 H161946 3.012 6.934 12.565 0.6265 -2.8608 0.1898 + 2441TIP3 H261947 2.897 6.863 12.497 -1.2440 -0.1443 0.3659 + 2442TIP3 OH261948 1.372 3.755 7.293 -0.0309 0.2116 0.1180 + 2442TIP3 H161949 1.422 3.675 7.282 -0.6976 -0.1612 -0.2431 + 2442TIP3 H261950 1.281 3.729 7.278 -0.1691 1.1945 -0.8606 + 2443TIP3 OH261951 9.369 3.235 12.207 -0.2732 0.9372 -0.0025 + 2443TIP3 H161952 9.422 3.162 12.178 2.5566 2.7153 0.3241 + 2443TIP3 H261953 9.364 3.225 12.302 3.7521 3.2116 0.6381 + 2444TIP3 OH261954 6.336 4.920 8.676 0.5301 0.0699 -0.3060 + 2444TIP3 H161955 6.262 4.980 8.665 0.2000 -0.6113 -2.3412 + 2444TIP3 H261956 6.317 4.848 8.616 2.8021 -0.1759 -0.8234 + 2445TIP3 OH261957 10.914 7.193 11.599 -1.3351 -0.0250 -0.0361 + 2445TIP3 H161958 10.930 7.100 11.617 -0.6789 -0.9682 -4.3862 + 2445TIP3 H261959 10.822 7.207 11.622 -1.3364 -1.5840 1.0721 + 2446TIP3 OH261960 4.835 0.861 10.260 0.6557 0.5405 -0.3568 + 2446TIP3 H161961 4.826 0.903 10.345 0.0550 0.9943 -0.6395 + 2446TIP3 H261962 4.927 0.833 10.257 0.3448 -0.7659 1.0225 + 2447TIP3 OH261963 10.392 4.472 12.040 0.3235 0.5568 -0.3351 + 2447TIP3 H161964 10.388 4.397 11.981 1.5363 1.5768 -1.7947 + 2447TIP3 H261965 10.348 4.442 12.120 -1.2158 -0.9399 -1.6547 + 2448TIP3 OH261966 3.457 0.786 8.490 -0.6945 -0.0888 -0.3758 + 2448TIP3 H161967 3.422 0.873 8.470 0.6865 0.1912 -1.8192 + 2448TIP3 H261968 3.404 0.726 8.436 -1.1063 -0.0602 -0.0095 + 2449TIP3 OH261969 3.621 3.351 11.411 0.0415 0.0470 -0.0270 + 2449TIP3 H161970 3.651 3.350 11.319 -1.1281 0.6735 -0.4373 + 2449TIP3 H261971 3.537 3.305 11.409 -0.9019 1.6880 0.3753 + 2450TIP3 OH261972 7.236 6.767 9.168 0.0790 0.0047 0.3809 + 2450TIP3 H161973 7.238 6.694 9.229 -0.0664 0.5055 0.9928 + 2450TIP3 H261974 7.328 6.785 9.149 0.1040 -0.9002 -0.4781 + 2451TIP3 OH261975 10.628 8.417 11.862 -0.1906 0.5967 1.0445 + 2451TIP3 H161976 10.617 8.322 11.862 1.2155 0.4001 0.0521 + 2451TIP3 H261977 10.561 8.449 11.802 -1.3507 0.3587 2.1701 + 2452TIP3 OH261978 10.894 6.550 11.685 -0.4771 0.1865 0.1664 + 2452TIP3 H161979 10.924 6.512 11.768 -1.5089 -1.3506 -0.1291 + 2452TIP3 H261980 10.943 6.502 11.618 0.3785 1.4457 -0.1566 + 2453TIP3 OH261981 1.829 11.001 10.483 -0.5914 -0.7828 0.4268 + 2453TIP3 H161982 1.829 11.063 10.410 -0.8659 0.4032 1.3964 + 2453TIP3 H261983 1.882 11.044 10.550 0.8724 -2.4985 0.4221 + 2454TIP3 OH261984 10.243 1.334 8.716 -0.5621 0.1435 -0.7456 + 2454TIP3 H161985 10.277 1.246 8.731 -2.6529 -0.6607 -0.4936 + 2454TIP3 H261986 10.240 1.373 8.804 -1.8622 -0.4181 -0.5142 + 2455TIP3 OH261987 2.049 1.948 11.422 0.1226 0.4100 -0.2465 + 2455TIP3 H161988 2.054 1.853 11.418 0.4131 0.4333 -0.4467 + 2455TIP3 H261989 2.099 1.971 11.500 1.1494 0.4832 -0.9189 + 2456TIP3 OH261990 5.119 10.482 13.139 -0.2009 0.5813 0.2829 + 2456TIP3 H161991 5.155 10.542 13.073 -1.7714 0.0048 -1.1670 + 2456TIP3 H261992 5.123 10.532 13.221 1.1866 1.5674 -0.3342 + 2457TIP3 OH261993 3.616 1.349 8.202 0.2082 0.2015 0.4846 + 2457TIP3 H161994 3.589 1.408 8.272 0.6307 2.2324 -0.9434 + 2457TIP3 H261995 3.678 1.401 8.150 1.1612 -1.7838 -0.4723 + 2458TIP3 OH261996 10.435 8.076 10.872 -0.0804 -0.1656 0.3091 + 2458TIP3 H161997 10.507 8.088 10.933 -1.0031 0.8210 1.2514 + 2458TIP3 H261998 10.476 8.081 10.785 1.1367 -0.8242 0.8234 + 2459TIP3 OH261999 3.620 11.198 10.391 -0.4343 -0.4101 0.2202 + 2459TIP3 H162000 3.631 11.193 10.486 0.8770 -1.0599 0.0452 + 2459TIP3 H262001 3.698 11.157 10.355 0.1747 1.8175 -1.1682 + 2460TIP3 OH262002 1.171 10.440 12.925 -0.2103 0.0340 -0.3022 + 2460TIP3 H162003 1.202 10.350 12.915 -1.9025 -0.3990 -2.2349 + 2460TIP3 H262004 1.200 10.466 13.013 0.5963 -2.2497 0.1661 + 2461TIP3 OH262005 6.768 2.633 14.131 -0.2083 0.1826 -0.5740 + 2461TIP3 H162006 6.724 2.717 14.121 0.0780 0.5787 1.1346 + 2461TIP3 H262007 6.788 2.605 14.042 0.1259 2.1534 -1.1637 + 2462TIP3 OH262008 0.148 10.704 14.355 0.1828 0.6823 0.2344 + 2462TIP3 H162009 0.170 10.666 14.440 0.0890 0.7554 0.2932 + 2462TIP3 H262010 0.174 10.796 14.363 -1.4164 1.1309 0.8156 + 2463TIP3 OH262011 0.632 4.142 8.188 0.2761 0.3040 -0.7050 + 2463TIP3 H162012 0.590 4.200 8.124 0.7748 -0.3172 -1.6204 + 2463TIP3 H262013 0.681 4.201 8.245 -0.4525 0.8980 -0.6678 + 2464TIP3 OH262014 4.292 10.409 10.016 -0.2697 -0.0445 -0.2170 + 2464TIP3 H162015 4.209 10.377 9.981 0.0003 -0.0472 -0.8725 + 2464TIP3 H262016 4.290 10.385 10.108 -0.6789 -0.7028 -0.3892 + 2465TIP3 OH262017 10.635 4.127 13.551 -0.3780 0.2897 -0.3889 + 2465TIP3 H162018 10.627 4.040 13.592 -1.0358 0.3846 -0.2950 + 2465TIP3 H262019 10.556 4.134 13.498 0.1880 0.4071 -1.2232 + 2466TIP3 OH262020 1.990 5.812 7.984 0.6432 0.1968 -0.0393 + 2466TIP3 H162021 1.924 5.831 8.051 1.4537 -1.5792 1.3328 + 2466TIP3 H262022 1.948 5.836 7.902 -0.7890 1.4287 0.9951 + 2467TIP3 OH262023 4.042 7.176 14.506 -0.1571 0.6345 0.3160 + 2467TIP3 H162024 4.080 7.257 14.540 -0.0314 0.4959 0.5051 + 2467TIP3 H262025 4.099 7.153 14.432 -1.0040 1.4698 -0.6266 + 2468TIP3 OH262026 6.132 5.103 11.522 0.5521 0.1401 0.2172 + 2468TIP3 H162027 6.176 5.027 11.484 -1.1911 -0.6445 -0.3072 + 2468TIP3 H262028 6.202 5.151 11.567 1.4974 -2.3643 1.5875 + 2469TIP3 OH262029 1.737 1.875 12.900 0.2626 0.2417 -0.0560 + 2469TIP3 H162030 1.693 1.810 12.845 1.9553 -0.6889 -0.3773 + 2469TIP3 H262031 1.830 1.866 12.878 0.5147 3.3719 -0.7521 + 2470TIP3 OH262032 4.339 6.734 10.054 -0.3952 -0.0592 0.4867 + 2470TIP3 H162033 4.270 6.771 9.999 0.1289 -0.9306 -0.8060 + 2470TIP3 H262034 4.410 6.798 10.050 -1.1035 0.8697 1.8718 + 2471TIP3 OH262035 2.991 3.947 8.652 -0.3259 -0.2924 -0.0037 + 2471TIP3 H162036 3.078 3.925 8.684 -0.7374 -1.3534 0.4172 + 2471TIP3 H262037 3.000 3.947 8.556 -0.0707 -1.3174 0.0130 + 2472TIP3 OH262038 2.651 11.578 10.690 -0.2505 0.0644 0.8720 + 2472TIP3 H162039 2.575 11.628 10.720 -0.2970 -1.0159 2.7084 + 2472TIP3 H262040 2.656 11.503 10.750 1.1629 -0.9042 -0.3665 + 2473TIP3 OH262041 8.727 10.149 11.001 0.4561 -0.0024 0.5795 + 2473TIP3 H162042 8.752 10.241 11.009 -2.2383 0.7650 1.4714 + 2473TIP3 H262043 8.709 10.136 10.908 -2.4198 1.4778 0.7965 + 2474TIP3 OH262044 9.503 2.512 8.097 0.6606 0.2848 -0.3653 + 2474TIP3 H162045 9.482 2.532 8.006 -0.2723 -1.8274 -0.6802 + 2474TIP3 H262046 9.599 2.521 8.101 0.9350 -1.1888 -2.0444 + 2475TIP3 OH262047 10.890 7.300 10.584 -0.1216 0.1598 0.5553 + 2475TIP3 H162048 10.826 7.338 10.644 -0.4908 0.5242 -0.0742 + 2475TIP3 H262049 10.895 7.208 10.611 0.1646 0.4434 1.5373 + 2476TIP3 OH262050 3.462 5.733 11.688 -0.0861 -0.0336 0.1076 + 2476TIP3 H162051 3.384 5.714 11.740 -0.3527 -1.0945 -0.6274 + 2476TIP3 H262052 3.452 5.824 11.660 -0.9100 -0.0638 0.2899 + 2477TIP3 OH262053 11.126 0.053 7.927 -0.0873 -0.3246 0.0928 + 2477TIP3 H162054 11.195 0.040 7.862 -1.1706 -1.4445 -0.8887 + 2477TIP3 H262055 11.045 0.031 7.880 -0.9478 -0.7168 1.6977 + 2478TIP3 OH262056 9.429 10.139 9.640 0.0979 0.1435 -0.1995 + 2478TIP3 H162057 9.453 10.169 9.552 0.3857 2.5386 0.6388 + 2478TIP3 H262058 9.335 10.122 9.636 0.4107 -1.5845 -1.4098 + 2479TIP3 OH262059 0.816 6.919 8.873 0.4380 -0.2519 0.3228 + 2479TIP3 H162060 0.881 6.875 8.818 0.7008 -2.2408 2.0875 + 2479TIP3 H262061 0.847 6.906 8.963 -2.0666 -0.7916 1.1955 + 2480TIP3 OH262062 3.142 10.094 10.691 0.0387 0.2550 -0.1082 + 2480TIP3 H162063 3.136 10.052 10.777 1.4861 -0.2360 -0.2150 + 2480TIP3 H262064 3.115 10.027 10.629 -3.2732 1.2968 0.0338 + 2481TIP3 OH262065 8.510 6.532 12.811 0.0602 -0.0490 0.9265 + 2481TIP3 H162066 8.506 6.545 12.716 -1.1387 -0.0371 0.9673 + 2481TIP3 H262067 8.566 6.602 12.843 1.5294 -0.8024 0.0979 + 2482TIP3 OH262068 4.394 6.302 10.684 0.2681 -0.4978 0.3128 + 2482TIP3 H162069 4.446 6.223 10.673 0.7121 -0.0914 -0.7290 + 2482TIP3 H262070 4.404 6.349 10.600 -2.2568 -0.6971 -0.1859 + 2483TIP3 OH262071 4.043 7.531 10.022 0.3664 -0.2449 -0.1673 + 2483TIP3 H162072 3.989 7.454 10.037 0.2354 -0.2398 -0.5939 + 2483TIP3 H262073 4.119 7.498 9.973 0.1721 -0.0594 -0.5995 + 2484TIP3 OH262074 10.967 4.989 11.970 -0.7823 -0.4727 0.3246 + 2484TIP3 H162075 10.965 4.960 12.062 1.3256 -0.9582 0.2729 + 2484TIP3 H262076 11.036 5.055 11.968 -1.8306 0.6324 -0.6508 + 2485TIP3 OH262077 1.605 1.215 9.431 -0.3416 0.2818 0.1970 + 2485TIP3 H162078 1.678 1.248 9.483 -1.5935 0.0221 2.2669 + 2485TIP3 H262079 1.632 1.128 9.402 1.7788 1.7397 -2.7330 + 2486TIP3 OH262080 1.405 10.276 10.145 -0.4552 0.1436 -0.0967 + 2486TIP3 H162081 1.474 10.212 10.163 -0.3881 -0.0118 -0.8637 + 2486TIP3 H262082 1.341 10.263 10.215 0.6752 0.8696 1.1236 + 2487TIP3 OH262083 2.747 1.985 9.735 0.2438 -0.1935 0.2155 + 2487TIP3 H162084 2.730 2.078 9.748 1.1439 0.0117 -0.0055 + 2487TIP3 H262085 2.677 1.941 9.783 -0.4919 0.5981 -0.1255 + 2488TIP3 OH262086 8.667 2.275 10.944 0.0004 0.3123 -0.2742 + 2488TIP3 H162087 8.706 2.218 10.878 -1.0215 0.3251 -0.9109 + 2488TIP3 H262088 8.586 2.230 10.970 -0.4395 1.0992 -0.2484 + 2489TIP3 OH262089 7.036 0.229 12.008 -0.7476 -0.0835 -0.4863 + 2489TIP3 H162090 7.039 0.138 11.978 -1.1658 -0.8167 1.5334 + 2489TIP3 H262091 6.943 0.248 12.020 -0.5894 -0.0152 0.7877 + 2490TIP3 OH262092 8.149 5.180 9.255 -0.2418 0.4292 -0.1265 + 2490TIP3 H162093 8.066 5.190 9.302 -1.0037 0.4751 -1.4424 + 2490TIP3 H262094 8.146 5.247 9.186 0.7438 0.2040 -0.4105 + 2491TIP3 OH262095 8.433 3.565 12.875 -0.8315 0.3220 0.4501 + 2491TIP3 H162096 8.469 3.481 12.902 -1.9534 0.0564 1.1696 + 2491TIP3 H262097 8.508 3.612 12.837 0.9146 0.7308 3.9849 + 2492TIP3 OH262098 6.729 5.030 10.101 -0.0210 -0.1888 -0.1546 + 2492TIP3 H162099 6.727 5.115 10.058 -0.0967 0.9944 2.0331 + 2492TIP3 H262100 6.819 5.000 10.089 -0.1217 -0.0557 -1.3650 + 2493TIP3 OH262101 3.054 8.168 14.165 0.5517 0.3068 0.1621 + 2493TIP3 H162102 3.088 8.093 14.117 -1.1537 0.3993 -1.2919 + 2493TIP3 H262103 3.109 8.241 14.137 -2.0211 0.9819 -4.1266 + 2494TIP3 OH262104 3.830 5.932 9.808 -0.4312 0.1460 0.0634 + 2494TIP3 H162105 3.882 5.854 9.826 0.0259 0.7277 1.4689 + 2494TIP3 H262106 3.748 5.918 9.856 -0.7962 0.0571 -0.5820 + 2495TIP3 OH262107 6.122 2.171 10.760 -0.0685 -0.0212 1.5101 + 2495TIP3 H162108 6.092 2.221 10.684 2.0680 -0.4454 0.2899 + 2495TIP3 H262109 6.163 2.235 10.818 0.9384 -0.0454 0.8587 + 2496TIP3 OH262110 2.148 8.033 9.181 0.0112 -0.3515 -0.1634 + 2496TIP3 H162111 2.170 7.956 9.130 0.5371 0.5267 -1.2979 + 2496TIP3 H262112 2.123 8.099 9.117 0.4968 0.7243 0.7061 + 2497TIP3 OH262113 1.009 10.401 8.932 0.0490 -0.2858 -0.0816 + 2497TIP3 H162114 0.961 10.382 9.013 -1.1579 -0.9186 -0.9204 + 2497TIP3 H262115 0.977 10.487 8.906 1.4886 0.5681 0.8290 + 2498TIP3 OH262116 2.441 3.476 7.391 0.0149 -0.6618 0.0883 + 2498TIP3 H162117 2.442 3.382 7.372 -0.0248 -0.5028 -0.7445 + 2498TIP3 H262118 2.482 3.516 7.314 0.1017 -0.0024 0.4751 + 2499TIP3 OH262119 8.595 4.103 14.071 -0.0543 -0.3122 -0.2194 + 2499TIP3 H162120 8.573 4.183 14.119 -1.3555 0.1045 -1.4331 + 2499TIP3 H262121 8.651 4.133 14.000 3.1457 -1.1206 1.7567 + 2500TIP3 OH262122 0.556 8.142 11.095 0.1213 -0.3933 0.0061 + 2500TIP3 H162123 0.614 8.148 11.019 -2.0185 2.7323 -1.5958 + 2500TIP3 H262124 0.576 8.220 11.147 -1.5419 -0.0969 0.2386 + 2501TIP3 OH262125 3.954 0.194 9.266 0.0506 0.3191 -0.6865 + 2501TIP3 H162126 3.863 0.179 9.240 -0.8618 0.9085 1.8409 + 2501TIP3 H262127 3.966 0.288 9.253 -0.8046 0.8604 1.7902 + 2502TIP3 OH262128 0.104 7.235 14.020 -0.0422 -0.4653 0.0968 + 2502TIP3 H162129 0.120 7.291 14.096 0.2761 -0.9595 0.3963 + 2502TIP3 H262130 0.053 7.290 13.960 -0.5865 -0.1848 0.8031 + 2503TIP3 OH262131 11.324 7.757 8.821 0.0137 0.4912 -0.2136 + 2503TIP3 H162132 11.280 7.785 8.901 -0.0985 -0.4131 0.0546 + 2503TIP3 H262133 11.418 7.766 8.841 0.0060 -0.3959 0.2847 + 2504TIP3 OH262134 1.908 0.656 7.994 0.6379 -0.2628 0.1859 + 2504TIP3 H162135 1.853 0.688 8.065 0.5039 1.3510 -0.5820 + 2504TIP3 H262136 1.964 0.590 8.034 0.1891 0.2151 1.6606 + 2505TIP3 OH262137 6.047 10.920 8.251 0.2355 -0.6179 0.2003 + 2505TIP3 H162138 6.080 10.973 8.324 0.9216 0.4673 -0.8501 + 2505TIP3 H262139 5.952 10.919 8.264 0.3401 -0.4105 1.0810 + 2506TIP3 OH262140 4.262 3.634 7.550 0.2833 -0.1558 -0.0876 + 2506TIP3 H162141 4.282 3.646 7.642 -0.6564 1.7926 -0.0900 + 2506TIP3 H262142 4.207 3.709 7.527 -1.5793 -1.8923 -1.6277 + 2507TIP3 OH262143 0.257 3.932 7.633 0.0416 -0.1831 -0.0679 + 2507TIP3 H162144 0.208 4.014 7.641 -0.7049 -0.5803 -0.4451 + 2507TIP3 H262145 0.330 3.953 7.575 1.0716 0.7342 1.4805 + 2508TIP3 OH262146 7.873 10.920 12.882 -0.1278 0.3613 0.4640 + 2508TIP3 H162147 7.960 10.949 12.912 -1.0305 1.7656 1.8644 + 2508TIP3 H262148 7.864 10.959 12.794 0.4221 0.7259 0.5613 + 2509TIP3 OH262149 3.640 2.662 10.454 -0.0691 0.8322 -0.2099 + 2509TIP3 H162150 3.709 2.665 10.521 -0.1743 -0.8295 0.0294 + 2509TIP3 H262151 3.581 2.733 10.478 -1.4241 -1.1167 3.0449 + 2510TIP3 OH262152 8.124 6.522 13.000 0.2313 -0.4969 0.3490 + 2510TIP3 H162153 8.142 6.488 13.088 -0.4812 -0.1794 0.6244 + 2510TIP3 H262154 8.136 6.616 13.007 -1.5332 -0.2609 0.5648 + 2511TIP3 OH262155 3.143 1.363 11.890 -0.7478 0.4246 0.1502 + 2511TIP3 H162156 3.053 1.394 11.876 -1.0849 -1.1068 -1.5719 + 2511TIP3 H262157 3.137 1.268 11.876 1.3985 0.4790 -1.5767 + 2512TIP3 OH262158 11.404 6.316 13.528 -0.3839 -0.7915 0.2254 + 2512TIP3 H162159 11.329 6.326 13.586 -0.9067 1.2176 -0.6984 + 2512TIP3 H262160 11.473 6.368 13.568 -0.8955 1.0087 -1.1164 + 2513TIP3 OH262161 11.417 5.351 11.572 0.2855 0.1849 -0.2060 + 2513TIP3 H162162 11.371 5.402 11.506 1.0402 0.5515 -0.4568 + 2513TIP3 H262163 11.471 5.289 11.522 0.4294 0.0824 0.0720 + 2514TIP3 OH262164 10.137 9.915 13.134 0.0362 -0.2464 0.4378 + 2514TIP3 H162165 10.163 9.848 13.196 1.2881 -0.0202 0.1719 + 2514TIP3 H262166 10.210 9.976 13.132 -0.4553 0.3356 -0.4355 + 2515TIP3 OH262167 10.373 10.886 11.620 0.1342 -0.5245 -0.2196 + 2515TIP3 H162168 10.381 10.957 11.684 0.3718 -1.3459 0.6787 + 2515TIP3 H262169 10.441 10.823 11.643 -0.8617 -1.6497 -0.2049 + 2516TIP3 OH262170 1.843 5.869 11.092 -0.0809 -0.3743 -0.0112 + 2516TIP3 H162171 1.937 5.853 11.080 0.0200 0.5429 -0.5466 + 2516TIP3 H262172 1.839 5.921 11.172 -0.1416 -0.4543 0.0375 + 2517TIP3 OH262173 9.291 5.133 12.828 -0.5317 -0.3881 0.1389 + 2517TIP3 H162174 9.233 5.157 12.756 1.6793 1.0634 -1.2650 + 2517TIP3 H262175 9.279 5.038 12.838 -1.4146 -0.5020 -1.6585 + 2518TIP3 OH262176 6.300 4.970 9.021 -0.1564 -0.2155 0.2182 + 2518TIP3 H162177 6.351 5.045 8.989 -1.4144 0.6330 0.1574 + 2518TIP3 H262178 6.367 4.906 9.048 0.9616 1.2803 1.1430 + 2519TIP3 OH262179 8.309 7.375 11.000 -0.0177 0.3392 -0.0241 + 2519TIP3 H162180 8.343 7.296 10.957 -0.9941 -0.2190 0.2061 + 2519TIP3 H262181 8.345 7.447 10.948 0.6242 -0.2620 -0.4377 + 2520TIP3 OH262182 10.789 6.433 12.522 0.4711 0.5928 0.3584 + 2520TIP3 H162183 10.820 6.476 12.442 0.7257 0.6706 0.4953 + 2520TIP3 H262184 10.726 6.367 12.492 2.6769 -1.3995 -0.1864 + 2521TIP3 OH262185 1.756 10.915 9.126 -0.0639 0.5918 -0.3668 + 2521TIP3 H162186 1.802 10.864 9.193 0.1518 -0.4828 -1.3037 + 2521TIP3 H262187 1.663 10.903 9.145 0.0002 0.4599 -0.1355 + 2522TIP3 OH262188 5.409 2.803 9.022 0.1153 0.3733 0.0566 + 2522TIP3 H162189 5.456 2.775 9.100 -0.4252 -0.0588 0.2283 + 2522TIP3 H262190 5.463 2.874 8.986 0.6691 0.1785 0.4917 + 2523TIP3 OH262191 5.754 2.859 8.962 0.3539 -0.2073 -0.2555 + 2523TIP3 H162192 5.839 2.869 9.005 -0.6490 3.2924 1.2601 + 2523TIP3 H262193 5.698 2.819 9.029 0.3913 -1.1630 -0.7657 + 2524TIP3 OH262194 4.421 6.135 8.205 0.2580 -0.1595 0.4588 + 2524TIP3 H162195 4.454 6.085 8.280 0.3470 -0.8675 -0.0446 + 2524TIP3 H262196 4.363 6.074 8.160 -1.0613 0.7887 0.8311 + 2525TIP3 OH262197 11.322 8.240 8.229 -0.2981 -0.3457 0.5526 + 2525TIP3 H162198 11.339 8.239 8.323 1.0806 0.5917 0.3516 + 2525TIP3 H262199 11.404 8.210 8.190 -0.7755 -0.4911 -0.3586 + 2526TIP3 OH262200 8.643 11.059 13.536 -0.1103 -0.5075 0.1096 + 2526TIP3 H162201 8.691 11.014 13.606 0.5191 0.5676 0.3963 + 2526TIP3 H262202 8.663 11.152 13.549 -1.0256 -0.1771 -0.7264 + 2527TIP3 OH262203 1.510 9.585 11.961 0.1959 0.2258 -0.2829 + 2527TIP3 H162204 1.597 9.614 11.989 1.1766 -3.5190 1.1224 + 2527TIP3 H262205 1.454 9.604 12.036 0.2064 0.9265 -0.4478 + 2528TIP3 OH262206 10.046 4.841 14.941 0.1940 -0.1890 0.1821 + 2528TIP3 H162207 10.061 4.748 14.958 0.6215 0.0431 1.1344 + 2528TIP3 H262208 10.030 4.879 15.028 -2.2564 0.2340 -0.3753 + 2529TIP3 OH262209 10.689 8.859 6.934 0.4968 0.0502 -0.1076 + 2529TIP3 H162210 10.738 8.919 6.877 -0.0299 2.5714 1.9364 + 2529TIP3 H262211 10.598 8.887 6.925 -0.1524 -2.0631 -0.8725 + 2530TIP3 OH262212 7.064 10.928 12.234 0.3355 0.4693 0.2855 + 2530TIP3 H162213 7.098 10.892 12.152 1.0879 0.7675 0.4603 + 2530TIP3 H262214 6.985 10.877 12.252 -0.3779 1.0352 -1.1206 + 2531TIP3 OH262215 9.883 11.188 11.489 -0.2042 0.2488 -0.1032 + 2531TIP3 H162216 9.862 11.255 11.554 1.2544 0.6807 -0.0225 + 2531TIP3 H262217 9.978 11.179 11.495 -0.2332 -0.8713 -1.0579 + 2532TIP3 OH262218 5.074 7.109 10.659 0.2234 0.2050 0.1619 + 2532TIP3 H162219 5.152 7.090 10.710 0.5937 -1.3232 -0.8916 + 2532TIP3 H262220 5.030 7.024 10.650 -1.5762 1.0208 0.7165 + 2533TIP3 OH262221 9.805 4.645 11.199 -0.0964 -0.3486 0.1091 + 2533TIP3 H162222 9.754 4.564 11.193 -0.2742 -0.1817 -0.7402 + 2533TIP3 H262223 9.869 4.627 11.269 0.0431 -1.3227 -0.2468 + 2534TIP3 OH262224 1.960 1.661 8.887 0.1253 0.1738 -0.2086 + 2534TIP3 H162225 1.931 1.736 8.835 0.5812 -0.1274 -0.9077 + 2534TIP3 H262226 1.954 1.692 8.978 -1.2087 0.5167 -0.3880 + 2535TIP3 OH262227 7.969 3.988 13.129 0.5851 -0.4826 0.4476 + 2535TIP3 H162228 7.932 3.927 13.193 -2.3210 -0.0879 -0.7499 + 2535TIP3 H262229 7.928 4.072 13.149 1.6734 0.2644 -0.3055 + 2536TIP3 OH262230 11.425 7.438 10.536 0.3291 0.0923 0.4768 + 2536TIP3 H162231 11.420 7.433 10.441 0.4288 -0.9263 0.5211 + 2536TIP3 H262232 11.449 7.529 10.554 0.6441 0.2055 -0.4843 + 2537TIP3 OH262233 11.400 7.012 10.129 -0.0310 0.4310 0.4589 + 2537TIP3 H162234 11.460 7.045 10.061 -0.8012 -1.1284 -1.0299 + 2537TIP3 H262235 11.314 7.040 10.100 -0.4636 -1.0002 0.2980 + 2538TIP3 OH262236 5.400 9.444 9.498 -0.2235 -0.0866 0.6111 + 2538TIP3 H162237 5.458 9.479 9.566 -0.7922 0.3960 0.8637 + 2538TIP3 H262238 5.311 9.459 9.533 -0.5182 0.0753 -0.1960 + 2539TIP3 OH262239 3.926 8.656 13.428 -0.0975 -0.0649 -0.4427 + 2539TIP3 H162240 3.961 8.605 13.501 -1.4249 2.4882 2.1848 + 2539TIP3 H262241 3.998 8.714 13.403 -0.2938 0.5056 0.3009 + 2540TIP3 OH262242 3.990 0.857 10.265 0.4208 0.4904 0.8262 + 2540TIP3 H162243 3.895 0.853 10.253 0.4410 2.0230 -0.2665 + 2540TIP3 H262244 4.013 0.947 10.241 2.5635 -0.7291 -2.4930 + 2541TIP3 OH262245 1.669 2.929 8.361 0.0407 0.4391 -0.0462 + 2541TIP3 H162246 1.686 2.944 8.454 3.0084 -0.4015 -0.3418 + 2541TIP3 H262247 1.753 2.900 8.326 -0.4123 2.6299 -3.4304 + 2542TIP3 OH262248 6.406 0.129 14.599 -0.4160 0.2408 -0.1180 + 2542TIP3 H162249 6.442 0.170 14.520 2.0657 0.1477 0.8660 + 2542TIP3 H262250 6.483 0.100 14.648 -1.9348 -1.3044 1.5118 + 2543TIP3 OH262251 1.127 11.178 7.775 0.2225 0.2991 -0.3178 + 2543TIP3 H162252 1.210 11.220 7.752 1.5113 -2.4332 -1.1111 + 2543TIP3 H262253 1.083 11.241 7.832 2.5934 2.0706 -0.2931 + 2544TIP3 OH262254 8.839 9.332 13.274 0.1875 -0.7257 -0.5012 + 2544TIP3 H162255 8.749 9.314 13.249 0.4989 -0.5687 -1.8025 + 2544TIP3 H262256 8.885 9.347 13.191 1.3478 -0.5145 0.1511 + 2545TIP3 OH262257 2.980 2.168 9.308 -0.3861 0.0768 0.3916 + 2545TIP3 H162258 2.902 2.217 9.281 -0.0049 0.6716 0.3490 + 2545TIP3 H262259 3.036 2.169 9.230 0.7473 1.8427 1.1661 + 2546TIP3 OH262260 11.035 0.120 11.165 0.3391 0.0231 -0.1740 + 2546TIP3 H162261 10.977 0.074 11.104 -0.0442 -1.1746 1.0171 + 2546TIP3 H262262 10.975 0.160 11.228 0.6985 1.7669 -0.8821 + 2547TIP3 OH262263 7.260 2.130 14.407 -0.2259 0.3462 0.3544 + 2547TIP3 H162264 7.263 2.215 14.450 -0.9473 0.9287 -0.7042 + 2547TIP3 H262265 7.216 2.072 14.470 -2.0889 1.3977 0.0858 + 2548TIP3 OH262266 6.476 8.617 8.151 0.8125 -0.3197 -0.1072 + 2548TIP3 H162267 6.510 8.658 8.231 -0.6589 0.1505 0.2984 + 2548TIP3 H262268 6.389 8.654 8.140 0.5548 -1.2346 -1.3171 + 2549TIP3 OH262269 5.758 4.312 9.253 0.0526 -0.2088 -0.4068 + 2549TIP3 H162270 5.725 4.226 9.279 -0.6288 0.4495 0.9882 + 2549TIP3 H262271 5.848 4.296 9.224 -0.0415 -1.3688 -0.0955 + 2550TIP3 OH262272 10.436 11.083 11.186 -0.2802 -0.2088 0.4384 + 2550TIP3 H162273 10.367 11.117 11.129 1.5142 0.8715 -1.2087 + 2550TIP3 H262274 10.433 11.139 11.263 -0.2937 0.8030 -0.2768 + 2551TIP3 OH262275 5.105 6.024 12.715 0.4031 -0.1294 -0.0992 + 2551TIP3 H162276 5.173 5.965 12.685 0.4963 0.6846 -1.5763 + 2551TIP3 H262277 5.023 5.980 12.693 0.4383 1.0274 -2.9856 + 2552TIP3 OH262278 2.144 4.160 10.292 -0.5811 -0.2200 -0.5674 + 2552TIP3 H162279 2.093 4.079 10.290 -1.0874 0.1084 -1.3069 + 2552TIP3 H262280 2.233 4.132 10.310 -0.7850 -0.9264 -0.6413 + 2553TIP3 OH262281 3.582 6.871 10.187 0.4459 0.0571 -0.0112 + 2553TIP3 H162282 3.643 6.800 10.165 0.2468 -0.0411 -0.2420 + 2553TIP3 H262283 3.556 6.854 10.277 0.6666 0.0307 0.0481 + 2554TIP3 OH262284 2.819 6.819 9.326 -0.1994 0.5792 -0.3332 + 2554TIP3 H162285 2.873 6.785 9.397 -0.6343 0.5890 -0.0017 + 2554TIP3 H262286 2.730 6.817 9.359 -0.6049 -0.8133 -1.3979 + 2555TIP3 OH262287 10.988 1.497 9.259 0.2426 -0.3241 0.0438 + 2555TIP3 H162288 10.939 1.464 9.334 -3.1318 0.2677 -1.6670 + 2555TIP3 H262289 11.024 1.419 9.217 -3.5129 -1.5949 -1.2538 + 2556TIP3 OH262290 5.546 2.424 10.094 0.0875 -0.1139 0.0704 + 2556TIP3 H162291 5.469 2.368 10.090 0.1595 -0.1567 -0.7790 + 2556TIP3 H262292 5.591 2.397 10.174 -0.8209 -0.0221 0.6246 + 2557TIP3 OH262293 7.079 1.766 13.477 0.0718 -0.4307 -0.2309 + 2557TIP3 H162294 7.066 1.758 13.571 0.8428 -0.1656 -0.0931 + 2557TIP3 H262295 7.005 1.817 13.446 -0.7111 -1.3479 0.0738 + 2558TIP3 OH262296 10.708 3.536 14.217 0.1574 0.3464 -0.3700 + 2558TIP3 H162297 10.719 3.505 14.307 -0.6708 -0.0342 -0.3874 + 2558TIP3 H262298 10.791 3.517 14.174 -0.0419 -1.1163 -0.1542 + 2559TIP3 OH262299 7.328 6.069 12.603 -0.0417 0.0906 0.2149 + 2559TIP3 H162300 7.336 6.071 12.508 1.0540 0.1945 0.3006 + 2559TIP3 H262301 7.239 6.101 12.620 -0.7051 -1.1324 -0.8154 + 2560TIP3 OH262302 5.368 1.409 10.798 0.3132 -0.5239 -0.4079 + 2560TIP3 H162303 5.278 1.377 10.795 -0.4762 1.1943 2.0346 + 2560TIP3 H262304 5.409 1.359 10.870 0.3429 0.8194 0.5415 + 2561TIP3 OH262305 4.574 2.917 7.787 -0.0697 0.1271 -0.1096 + 2561TIP3 H162306 4.504 2.904 7.724 -0.9103 -0.8589 0.9784 + 2561TIP3 H262307 4.652 2.932 7.734 -0.2222 -3.1865 -1.4600 + 2562TIP3 OH262308 0.142 10.543 11.711 -0.4281 -0.2104 -0.0192 + 2562TIP3 H162309 0.136 10.636 11.690 -0.7365 -0.3535 -0.5886 + 2562TIP3 H262310 0.235 10.529 11.731 -0.5382 0.4029 0.9965 + 2563TIP3 OH262311 7.513 7.520 10.727 -0.0471 0.1378 -0.0078 + 2563TIP3 H162312 7.603 7.511 10.696 -0.0260 0.5235 -0.0638 + 2563TIP3 H262313 7.519 7.508 10.822 0.4545 2.6174 0.3320 + 2564TIP3 OH262314 4.777 5.961 12.042 0.5424 -0.2075 0.0932 + 2564TIP3 H162315 4.758 5.871 12.017 -0.1597 -0.6561 2.0862 + 2564TIP3 H262316 4.859 5.956 12.092 0.8775 0.3778 -0.3780 + 2565TIP3 OH262317 8.494 1.410 8.521 -0.2136 0.3158 -0.1617 + 2565TIP3 H162318 8.507 1.425 8.615 1.5320 -0.2670 -0.2645 + 2565TIP3 H262319 8.427 1.343 8.516 1.0560 -1.1006 0.7806 + 2566TIP3 OH262320 10.583 3.019 13.862 0.1832 -0.4788 -0.3198 + 2566TIP3 H162321 10.494 3.042 13.888 -0.5391 0.3377 -3.1640 + 2566TIP3 H262322 10.585 2.923 13.869 0.0354 -0.3623 2.3293 + 2567TIP3 OH262323 5.547 2.593 13.434 -0.0007 0.2691 0.0429 + 2567TIP3 H162324 5.560 2.613 13.527 0.1276 -1.0765 0.3416 + 2567TIP3 H262325 5.632 2.558 13.406 -0.6755 -1.4856 0.0405 + 2568TIP3 OH262326 4.399 10.590 7.308 -0.0742 -0.2173 -0.5701 + 2568TIP3 H162327 4.366 10.500 7.307 0.3156 -0.3619 -0.3902 + 2568TIP3 H262328 4.366 10.626 7.391 1.7131 -0.9258 0.4914 + 2569TIP3 OH262329 0.626 3.082 8.766 -0.5790 -0.2446 0.0414 + 2569TIP3 H162330 0.550 3.091 8.709 -0.8968 0.7840 0.6001 + 2569TIP3 H262331 0.610 3.000 8.813 0.7494 -2.3105 -2.8220 + 2570TIP3 OH262332 7.539 8.083 11.000 -0.2986 -0.5876 -0.1212 + 2570TIP3 H162333 7.540 8.176 11.022 0.2589 -0.6210 0.0131 + 2570TIP3 H262334 7.544 8.038 11.084 2.8833 -0.7152 -0.2683 + 2571TIP3 OH262335 5.009 0.263 7.936 0.4176 0.2061 0.3161 + 2571TIP3 H162336 4.923 0.246 7.898 0.7048 0.4576 -0.4584 + 2571TIP3 H262337 5.034 0.180 7.977 -1.2155 0.7602 2.6464 + 2572TIP3 OH262338 5.836 6.722 11.382 -0.0727 -0.9124 -0.0908 + 2572TIP3 H162339 5.825 6.629 11.360 1.8276 -1.1901 -0.0744 + 2572TIP3 H262340 5.911 6.750 11.330 1.0850 -0.1285 1.8969 + 2573TIP3 OH262341 6.221 0.282 8.459 0.0352 -0.7625 0.9580 + 2573TIP3 H162342 6.304 0.256 8.420 -0.6379 -0.8834 -0.4425 + 2573TIP3 H262343 6.234 0.373 8.487 -0.2775 0.3162 -2.1038 + 2574TIP3 OH262344 7.312 10.841 10.918 -0.0724 0.0803 0.2372 + 2574TIP3 H162345 7.305 10.870 10.827 -2.3931 -1.3036 -0.1168 + 2574TIP3 H262346 7.403 10.812 10.927 0.0302 -0.4538 -1.8920 + 2575TIP3 OH262347 4.513 11.142 10.604 0.1582 -0.1825 0.5034 + 2575TIP3 H162348 4.549 11.054 10.613 2.1645 0.5679 0.2922 + 2575TIP3 H262349 4.552 11.192 10.675 -1.5266 0.4059 1.0717 + 2576TIP3 OH262350 10.039 1.649 11.279 -0.5807 0.7104 0.4376 + 2576TIP3 H162351 10.096 1.718 11.245 -0.8482 0.0587 -1.4051 + 2576TIP3 H262352 9.951 1.678 11.257 -0.6976 -0.1749 -0.3084 + 2577TIP3 OH262353 0.316 3.741 8.402 0.3295 0.1692 0.0220 + 2577TIP3 H162354 0.358 3.823 8.374 1.8403 -0.8172 -0.7400 + 2577TIP3 H262355 0.229 3.743 8.361 0.6756 0.9978 -0.7040 + 2578TIP3 OH262356 5.070 8.219 8.232 0.3330 0.1142 -0.6348 + 2578TIP3 H162357 5.118 8.186 8.308 -1.9082 -0.3974 0.6640 + 2578TIP3 H262358 5.066 8.145 8.173 0.5086 -0.0633 -0.4278 + 2579TIP3 OH262359 11.201 1.823 6.956 1.2056 -0.5658 0.3901 + 2579TIP3 H162360 11.118 1.804 6.998 0.4640 0.3228 -0.6199 + 2579TIP3 H262361 11.264 1.765 7.000 0.5065 0.3237 2.6799 + 2580TIP3 OH262362 5.791 0.056 11.236 0.6505 0.1203 -0.1101 + 2580TIP3 H162363 5.839 0.041 11.318 -2.1982 -2.1858 1.3520 + 2580TIP3 H262364 5.852 0.032 11.167 2.3261 -0.4399 1.4802 + 2581TIP3 OH262365 1.743 4.387 9.635 0.3243 -0.5627 -0.1863 + 2581TIP3 H162366 1.760 4.395 9.729 3.0914 0.8015 -0.6758 + 2581TIP3 H262367 1.660 4.433 9.621 2.1430 3.6894 1.0853 + 2582TIP3 OH262368 9.249 11.227 9.516 0.2974 -0.4026 0.4403 + 2582TIP3 H162369 9.331 11.186 9.545 0.5699 -0.6836 -0.6727 + 2582TIP3 H262370 9.225 11.177 9.437 -0.5413 0.1709 0.3296 + 2583TIP3 OH262371 4.877 10.269 14.253 -0.3859 -0.5649 0.0368 + 2583TIP3 H162372 4.857 10.182 14.287 -2.7124 0.0544 0.4774 + 2583TIP3 H262373 4.849 10.328 14.322 -1.1160 0.5866 -1.1924 + 2584TIP3 OH262374 9.078 4.071 8.502 -0.0086 0.0509 0.6454 + 2584TIP3 H162375 9.045 4.035 8.584 -1.7032 1.6123 0.7021 + 2584TIP3 H262376 9.053 4.163 8.503 0.2156 0.1978 -1.4768 + 2585TIP3 OH262377 1.021 2.251 10.693 0.1200 0.3221 -0.7689 + 2585TIP3 H162378 1.078 2.303 10.636 0.9178 -1.4781 -1.7041 + 2585TIP3 H262379 0.971 2.195 10.633 0.9246 -1.5709 0.2437 + 2586TIP3 OH262380 6.857 3.834 14.077 0.1347 0.6364 0.7971 + 2586TIP3 H162381 6.847 3.771 14.005 0.9517 1.1302 0.2306 + 2586TIP3 H262382 6.769 3.845 14.112 0.1327 -1.7639 1.7444 + 2587TIP3 OH262383 4.999 1.608 9.946 0.1432 0.6827 -0.5045 + 2587TIP3 H162384 4.931 1.633 9.883 0.0287 -1.0736 -1.1318 + 2587TIP3 H262385 4.986 1.514 9.959 2.9089 0.1031 -1.2330 + 2588TIP3 OH262386 3.703 5.258 9.577 0.1279 -0.4333 -0.0011 + 2588TIP3 H162387 3.773 5.198 9.551 -0.7349 -0.9480 -1.1747 + 2588TIP3 H262388 3.685 5.309 9.498 -0.0629 0.4796 0.6142 + 2589TIP3 OH262389 3.116 10.454 11.194 -0.2332 -0.1270 -0.1568 + 2589TIP3 H162390 3.207 10.479 11.208 -0.3725 0.5736 -0.4270 + 2589TIP3 H262391 3.066 10.530 11.224 -0.6201 0.6245 -2.5051 + 2590TIP3 OH262392 7.187 0.192 9.186 -0.4533 -0.1644 -0.0304 + 2590TIP3 H162393 7.264 0.169 9.237 0.2946 -1.9817 -1.8413 + 2590TIP3 H262394 7.222 0.233 9.107 -1.4153 0.2642 -0.2426 + 2591TIP3 OH262395 0.542 10.464 9.569 0.0943 -0.2653 0.3574 + 2591TIP3 H162396 0.451 10.441 9.589 -0.0090 -1.3628 -1.1452 + 2591TIP3 H262397 0.593 10.419 9.636 -0.2174 -3.9374 -1.5953 + 2592TIP3 OH262398 8.495 7.253 10.560 -0.0840 -0.4269 0.3740 + 2592TIP3 H162399 8.411 7.208 10.561 -0.4562 0.0639 -2.3033 + 2592TIP3 H262400 8.474 7.345 10.543 0.9845 -0.3870 -0.9208 + 2593TIP3 OH262401 11.463 5.780 8.265 0.0391 0.0834 -0.5012 + 2593TIP3 H162402 11.446 5.720 8.192 -0.5811 0.0058 -0.2992 + 2593TIP3 H262403 11.419 5.740 8.340 0.7317 0.1291 -0.0672 + 2594TIP3 OH262404 10.675 0.707 10.230 0.5229 -0.5956 0.0165 + 2594TIP3 H162405 10.765 0.724 10.202 0.5498 1.0986 0.9876 + 2594TIP3 H262406 10.684 0.670 10.318 0.2633 1.8881 1.1594 + 2595TIP3 OH262407 0.360 2.050 13.297 0.6245 -0.2543 0.0125 + 2595TIP3 H162408 0.272 2.037 13.262 0.4119 -1.1365 0.8500 + 2595TIP3 H262409 0.377 1.972 13.350 0.9582 1.0080 1.8251 + 2596TIP3 OH262410 7.252 4.955 14.222 0.7335 -0.6477 0.3698 + 2596TIP3 H162411 7.224 4.866 14.201 1.7253 -0.7764 -0.4434 + 2596TIP3 H262412 7.308 4.946 14.299 1.8154 -0.8901 -0.4268 + 2597TIP3 OH262413 3.003 5.071 13.333 0.2516 0.6743 -0.4706 + 2597TIP3 H162414 3.094 5.055 13.356 0.4305 0.2172 -1.4749 + 2597TIP3 H262415 2.978 4.997 13.279 -1.0034 0.3272 0.5256 + 2598TIP3 OH262416 7.496 3.466 8.369 0.0469 -0.1828 -0.7655 + 2598TIP3 H162417 7.459 3.501 8.450 -0.1724 -3.6371 0.8427 + 2598TIP3 H262418 7.420 3.444 8.315 0.0266 -0.7791 -0.5056 + 2599TIP3 OH262419 6.235 0.708 13.000 -0.1004 -0.2144 -0.0901 + 2599TIP3 H162420 6.204 0.623 12.967 -2.0830 0.4274 -0.0338 + 2599TIP3 H262421 6.194 0.772 12.942 -1.0381 0.8000 1.6293 + 2600TIP3 OH262422 0.673 6.896 12.636 0.1526 0.3016 -0.5368 + 2600TIP3 H162423 0.744 6.932 12.689 0.2153 0.8410 -0.9802 + 2600TIP3 H262424 0.602 6.881 12.698 0.7836 -0.6302 -0.0169 + 2601TIP3 OH262425 7.547 10.857 7.046 -0.0473 0.3568 0.0318 + 2601TIP3 H162426 7.486 10.928 7.028 -0.2948 -0.0927 -0.9737 + 2601TIP3 H262427 7.633 10.897 7.039 -0.2030 0.7860 0.5197 + 2602TIP3 OH262428 1.847 1.306 8.152 -0.3845 0.7918 -0.1044 + 2602TIP3 H162429 1.883 1.320 8.240 -0.8185 1.3241 -0.0076 + 2602TIP3 H262430 1.910 1.247 8.110 -0.8614 -0.5890 1.0133 + 2603TIP3 OH262431 7.138 0.775 12.982 0.0352 0.0794 0.1444 + 2603TIP3 H162432 7.084 0.711 13.029 1.3233 -1.1221 0.0299 + 2603TIP3 H262433 7.074 0.838 12.947 -1.0741 0.1515 2.1643 + 2604TIP3 OH262434 1.755 0.457 10.455 0.4125 0.1141 0.1927 + 2604TIP3 H162435 1.824 0.515 10.422 0.1937 -0.5941 -1.6468 + 2604TIP3 H262436 1.696 0.445 10.380 -0.6693 -0.8080 1.1560 + 2605TIP3 OH262437 11.156 10.634 11.265 0.0832 -0.1120 0.1520 + 2605TIP3 H162438 11.186 10.633 11.356 -0.6140 0.9861 0.4135 + 2605TIP3 H262439 11.073 10.683 11.268 0.4261 0.5820 -1.1820 + 2606TIP3 OH262440 5.055 10.849 13.653 0.4577 0.3486 -0.0133 + 2606TIP3 H162441 5.031 10.760 13.629 0.4004 0.3708 -0.0374 + 2606TIP3 H262442 4.998 10.871 13.727 1.2271 -0.0345 0.7201 + 2607TIP3 OH262443 2.042 10.783 9.571 0.4725 0.4831 0.3680 + 2607TIP3 H162444 1.979 10.825 9.630 -0.4791 0.4436 -0.5852 + 2607TIP3 H262445 2.126 10.821 9.595 -0.2428 2.3620 0.0838 + 2608TIP3 OH262446 2.396 0.380 8.328 -0.2721 -0.0776 0.1294 + 2608TIP3 H162447 2.423 0.363 8.418 -0.3676 -1.4189 -0.0724 + 2608TIP3 H262448 2.305 0.350 8.323 -0.1531 -0.3634 -0.5054 + 2609TIP3 OH262449 0.455 7.970 11.710 0.3858 -0.2799 0.0092 + 2609TIP3 H162450 0.550 7.957 11.714 0.6141 1.1145 -0.4897 + 2609TIP3 H262451 0.419 7.881 11.711 1.7503 -0.8799 -1.0473 + 2610TIP3 OH262452 10.864 7.024 14.412 -0.1172 0.0106 0.3745 + 2610TIP3 H162453 10.944 7.070 14.439 1.1276 -1.3830 -0.7816 + 2610TIP3 H262454 10.857 6.950 14.472 -0.2324 -0.1633 0.1515 + 2611TIP3 OH262455 11.023 5.879 13.716 -0.4784 -0.3385 -0.2022 + 2611TIP3 H162456 10.990 5.963 13.747 -1.3063 -0.5843 -0.3995 + 2611TIP3 H262457 11.014 5.821 13.791 -0.5908 -0.4281 -0.2838 + 2612TIP3 OH262458 9.324 1.758 10.067 -0.6152 0.0689 0.1322 + 2612TIP3 H162459 9.338 1.670 10.033 -0.9957 -0.8319 2.1569 + 2612TIP3 H262460 9.406 1.779 10.113 -0.3523 0.9963 -0.7073 + 2613TIP3 OH262461 5.830 9.612 14.070 0.1125 0.0433 -0.3645 + 2613TIP3 H162462 5.908 9.649 14.110 1.4664 -1.7904 -1.1437 + 2613TIP3 H262463 5.803 9.542 14.130 -0.3175 0.0105 -0.5939 + 2614TIP3 OH262464 9.350 2.383 9.841 0.0305 -0.1639 -0.9584 + 2614TIP3 H162465 9.343 2.325 9.765 -0.3422 -1.6834 0.1788 + 2614TIP3 H262466 9.329 2.327 9.915 1.6305 0.9596 0.4056 + 2615TIP3 OH262467 2.627 0.217 8.273 0.3484 -0.2286 0.5763 + 2615TIP3 H162468 2.540 0.255 8.287 0.0111 -1.3516 1.7265 + 2615TIP3 H262469 2.677 0.243 8.350 0.8446 -0.1692 0.2416 + 2616TIP3 OH262470 3.088 8.386 12.034 0.1214 0.1050 -0.4301 + 2616TIP3 H162471 2.996 8.358 12.026 -0.1647 1.1456 -0.8889 + 2616TIP3 H262472 3.104 8.439 11.957 0.5009 1.6199 0.6440 + 2617TIP3 OH262473 2.924 9.149 10.586 0.2590 0.1954 0.0699 + 2617TIP3 H162474 2.864 9.211 10.545 0.6769 -0.2051 -1.1735 + 2617TIP3 H262475 3.010 9.172 10.550 0.5618 -0.4652 0.3699 + 2618TIP3 OH262476 6.359 0.958 8.855 -0.2415 -0.5269 -0.1363 + 2618TIP3 H162477 6.398 0.953 8.768 1.4735 -0.1058 0.5591 + 2618TIP3 H262478 6.269 0.985 8.840 -0.3862 -1.8311 -1.8558 + 2619TIP3 OH262479 8.092 8.574 14.880 -0.3400 -0.3901 -0.3640 + 2619TIP3 H162480 8.128 8.654 14.917 -0.6830 -0.3644 -0.0799 + 2619TIP3 H262481 7.999 8.593 14.867 -0.3069 -0.5473 -0.8263 + 2620TIP3 OH262482 1.103 4.915 13.950 0.2949 0.6752 -0.0423 + 2620TIP3 H162483 1.044 4.890 14.021 0.9485 -0.5083 0.0917 + 2620TIP3 H262484 1.168 4.971 13.992 -0.6577 1.9654 -0.1846 + 2621TIP3 OH262485 6.821 1.126 11.226 -0.1023 0.1463 -0.0642 + 2621TIP3 H162486 6.869 1.129 11.309 0.2849 -1.3132 -0.2060 + 2621TIP3 H262487 6.886 1.152 11.161 0.3523 -1.2140 -0.1825 + 2622TIP3 OH262488 3.777 11.398 12.707 -0.4064 -0.1825 0.2219 + 2622TIP3 H162489 3.787 11.493 12.704 -1.5585 0.1903 3.4695 + 2622TIP3 H262490 3.856 11.367 12.753 -0.1774 -0.7786 -0.5499 + 2623TIP3 OH262491 9.913 4.911 12.844 -0.2196 0.4293 -0.5510 + 2623TIP3 H162492 9.933 4.819 12.859 0.4713 0.6917 0.1826 + 2623TIP3 H262493 9.958 4.933 12.763 -2.0619 -0.3940 -1.8565 + 2624TIP3 OH262494 0.051 9.293 8.204 0.3962 0.2214 -0.9330 + 2624TIP3 H162495 0.052 9.389 8.207 -0.3865 0.2047 1.5776 + 2624TIP3 H262496 -0.037 9.271 8.174 -0.8841 0.3470 2.3811 + 2625TIP3 OH262497 9.925 2.160 12.639 0.0022 0.1807 -0.0251 + 2625TIP3 H162498 9.974 2.237 12.671 1.5009 -0.5187 -0.5345 + 2625TIP3 H262499 9.927 2.169 12.544 1.4098 -1.1534 -0.1630 + 2626TIP3 OH262500 6.405 6.431 8.081 0.2484 0.0182 -0.3363 + 2626TIP3 H162501 6.495 6.424 8.050 0.4972 -0.6448 0.5152 + 2626TIP3 H262502 6.412 6.456 8.173 -0.3655 -1.5909 0.1969 + 2627TIP3 OH262503 9.187 0.574 12.279 -0.2739 0.6931 0.1379 + 2627TIP3 H162504 9.111 0.604 12.230 -0.7642 -0.6788 -0.0011 + 2627TIP3 H262505 9.257 0.565 12.214 -0.1067 1.5314 0.1921 + 2628TIP3 OH262506 9.263 8.142 14.352 -0.1275 0.2642 0.2448 + 2628TIP3 H162507 9.189 8.091 14.321 -0.4902 0.2621 1.0943 + 2628TIP3 H262508 9.260 8.134 14.448 0.5122 0.8922 0.3291 + 2629TIP3 OH262509 5.994 7.691 15.173 -0.0755 0.6049 -0.1295 + 2629TIP3 H162510 5.919 7.638 15.148 0.3127 -0.4953 0.9829 + 2629TIP3 H262511 6.059 7.629 15.204 2.5547 1.1568 -3.8515 + 2630TIP3 OH262512 6.709 9.246 12.811 0.1667 -0.7788 -0.0073 + 2630TIP3 H162513 6.751 9.311 12.867 -0.0781 -0.8950 0.3117 + 2630TIP3 H262514 6.768 9.238 12.736 -0.3327 0.6319 -0.5997 + 2631TIP3 OH262515 3.278 0.874 13.726 0.4037 0.0855 -0.0136 + 2631TIP3 H162516 3.363 0.832 13.719 0.0411 -0.3976 -2.6650 + 2631TIP3 H262517 3.298 0.965 13.747 1.7350 0.3147 -1.9604 + 2632TIP3 OH262518 9.516 1.110 10.945 0.8265 0.5111 -0.2672 + 2632TIP3 H162519 9.443 1.166 10.971 0.7895 0.7429 -0.8527 + 2632TIP3 H262520 9.586 1.133 11.006 -0.1998 -1.2106 1.6927 + 2633TIP3 OH262521 5.562 1.092 8.387 -0.2332 -0.0470 -0.4228 + 2633TIP3 H162522 5.598 1.084 8.475 -1.3299 1.7913 0.2494 + 2633TIP3 H262523 5.634 1.128 8.335 -0.0075 0.2024 0.0565 + 2634TIP3 OH262524 4.835 6.770 9.126 0.0136 0.4053 0.0347 + 2634TIP3 H162525 4.744 6.779 9.097 0.2682 0.3179 -0.7926 + 2634TIP3 H262526 4.866 6.860 9.137 0.3644 0.4808 -1.3932 + 2635TIP3 OH262527 1.006 4.877 12.453 -0.5127 0.2532 -0.3426 + 2635TIP3 H162528 1.045 4.791 12.468 -4.3567 -1.8392 -1.1816 + 2635TIP3 H262529 1.015 4.922 12.537 0.3193 -1.4926 0.5580 + 2636TIP3 OH262530 9.514 4.888 9.487 0.1410 -0.1259 0.0550 + 2636TIP3 H162531 9.475 4.974 9.471 -1.3171 -1.0092 -1.4275 + 2636TIP3 H262532 9.557 4.866 9.404 0.3242 -0.9223 0.3586 + 2637TIP3 OH262533 2.542 0.675 10.100 0.1243 1.0234 -0.8497 + 2637TIP3 H162534 2.478 0.742 10.075 0.3863 1.3389 -0.6858 + 2637TIP3 H262535 2.496 0.592 10.090 -1.6116 1.3456 2.8071 + 2638TIP3 OH262536 10.157 2.381 8.471 -0.3043 -0.1818 -0.1438 + 2638TIP3 H162537 10.237 2.407 8.516 -0.7882 1.1681 -0.0198 + 2638TIP3 H262538 10.183 2.368 8.380 0.2299 -0.7313 0.0809 + 2639TIP3 OH262539 8.682 2.206 14.345 0.4327 -0.7532 -0.1406 + 2639TIP3 H162540 8.673 2.234 14.436 1.9535 -1.6875 0.3258 + 2639TIP3 H262541 8.765 2.242 14.316 -0.6490 0.6788 -1.6313 + 2640TIP3 OH262542 8.174 9.467 9.608 0.1236 -0.2251 0.3966 + 2640TIP3 H162543 8.256 9.447 9.563 0.0932 -0.7087 0.5488 + 2640TIP3 H262544 8.202 9.500 9.694 0.2098 1.5941 -0.2882 + 2641TIP3 OH262545 1.218 0.570 9.617 -0.2455 0.4936 -0.4073 + 2641TIP3 H162546 1.131 0.531 9.624 0.2293 -0.2301 2.8389 + 2641TIP3 H262547 1.202 0.657 9.579 -2.1728 -0.1563 -1.1971 + 2642TIP3 OH262548 4.221 10.616 14.538 -0.3745 -0.6519 0.0038 + 2642TIP3 H162549 4.300 10.619 14.483 -0.7957 1.1685 -0.5697 + 2642TIP3 H262550 4.240 10.548 14.603 1.3931 -0.7220 -0.5212 + 2643TIP3 OH262551 1.316 5.937 8.719 -0.1179 0.4314 -0.1973 + 2643TIP3 H162552 1.332 5.886 8.798 3.2989 0.1587 -0.9140 + 2643TIP3 H262553 1.397 5.930 8.669 -0.9520 3.3034 -2.2168 + 2644TIP3 OH262554 5.852 8.984 14.744 -0.1554 0.1958 -0.9582 + 2644TIP3 H162555 5.788 8.927 14.787 -0.2791 2.0799 1.5734 + 2644TIP3 H262556 5.799 9.052 14.702 0.0695 1.7578 1.1414 + 2645TIP3 OH262557 10.375 1.948 7.329 -0.8207 -0.5334 0.0697 + 2645TIP3 H162558 10.406 1.859 7.343 -0.9478 -0.3414 1.8166 + 2645TIP3 H262559 10.329 1.945 7.245 -1.8915 -2.4086 0.6608 + 2646TIP3 OH262560 3.004 10.020 11.263 -0.7182 0.0830 0.0188 + 2646TIP3 H162561 2.966 10.080 11.199 -0.9562 -1.5031 -1.4117 + 2646TIP3 H262562 2.960 9.937 11.247 0.2151 -0.7051 1.3357 + 2647TIP3 OH262563 7.767 2.140 7.777 0.8035 -0.3856 -0.2949 + 2647TIP3 H162564 7.687 2.133 7.725 0.6463 -1.0448 0.0158 + 2647TIP3 H262565 7.822 2.069 7.745 1.6107 0.5594 -1.0648 + 2648TIP3 OH262566 10.640 8.568 11.120 0.1168 0.0023 -0.7695 + 2648TIP3 H162567 10.673 8.575 11.210 -0.8614 -0.9781 -0.3121 + 2648TIP3 H262568 10.700 8.622 11.068 -0.7361 2.6750 0.8220 + 2649TIP3 OH262569 8.110 4.199 11.677 -0.0867 0.1097 0.0680 + 2649TIP3 H162570 8.188 4.253 11.664 -0.7636 1.2405 0.5937 + 2649TIP3 H262571 8.046 4.258 11.718 -0.6328 -1.2644 1.2754 + 2650TIP3 OH262572 3.587 1.792 11.357 0.2180 0.0889 -0.1528 + 2650TIP3 H162573 3.578 1.818 11.449 0.4301 -0.9978 0.1941 + 2650TIP3 H262574 3.675 1.823 11.333 0.3336 0.0033 0.1453 + 2651TIP3 OH262575 8.689 10.999 12.819 -0.4964 -0.4703 0.6804 + 2651TIP3 H162576 8.773 11.004 12.775 0.7513 -2.0235 2.6923 + 2651TIP3 H262577 8.710 11.008 12.912 -2.5172 -1.1375 1.2523 + 2652TIP3 OH262578 5.196 6.415 12.126 -0.5670 0.1463 -0.5006 + 2652TIP3 H162579 5.108 6.427 12.091 -0.5397 -0.1970 -0.7008 + 2652TIP3 H262580 5.228 6.336 12.081 -0.2256 0.1710 -0.3011 + 2653TIP3 OH262581 8.258 3.068 13.673 0.2278 -0.0275 -0.2446 + 2653TIP3 H162582 8.239 3.146 13.621 0.8851 0.8579 0.7907 + 2653TIP3 H262583 8.173 3.038 13.705 -0.1355 -0.3421 -1.4677 + 2654TIP3 OH262584 3.468 1.680 12.355 -0.0216 -0.0445 0.1153 + 2654TIP3 H162585 3.431 1.700 12.269 0.3896 0.6614 0.1026 + 2654TIP3 H262586 3.417 1.732 12.417 -0.5790 -0.8536 0.3481 + 2655TIP3 OH262587 6.188 6.745 8.751 0.1504 -0.1562 -0.1835 + 2655TIP3 H162588 6.247 6.677 8.784 -0.9303 -1.3723 -0.6716 + 2655TIP3 H262589 6.105 6.700 8.736 -1.4495 1.8186 1.9857 + 2656TIP3 OH262590 6.574 0.865 9.850 0.4042 0.3027 0.1043 + 2656TIP3 H162591 6.524 0.915 9.785 0.4928 -0.6988 -0.7741 + 2656TIP3 H262592 6.594 0.928 9.919 -1.6543 0.8614 0.2582 + 2657TIP3 OH262593 1.265 6.582 11.613 0.1329 -0.0815 -0.4963 + 2657TIP3 H162594 1.204 6.554 11.545 -1.5755 2.4330 -0.1242 + 2657TIP3 H262595 1.227 6.550 11.695 0.7118 -0.6876 -0.4494 + 2658TIP3 OH262596 3.030 9.941 13.213 0.6496 -0.3541 0.5439 + 2658TIP3 H162597 3.103 9.951 13.153 -1.4616 1.7679 -1.8668 + 2658TIP3 H262598 2.977 9.871 13.175 -0.0662 0.1441 0.6035 + 2659TIP3 OH262599 6.376 11.421 8.120 0.4497 0.2212 0.0039 + 2659TIP3 H162600 6.303 11.368 8.088 -0.4362 1.1826 0.3475 + 2659TIP3 H262601 6.403 11.379 8.202 -0.7408 0.6941 0.6629 + 2660TIP3 OH262602 2.345 9.735 14.922 -0.0922 0.2905 0.3690 + 2660TIP3 H162603 2.305 9.684 14.852 1.2291 -0.0471 -0.1631 + 2660TIP3 H262604 2.421 9.683 14.950 0.5605 1.3602 0.6692 + 2661TIP3 OH262605 7.503 7.442 11.285 -0.5608 0.6921 0.1435 + 2661TIP3 H162606 7.535 7.493 11.360 2.2009 -1.1942 0.4243 + 2661TIP3 H262607 7.430 7.391 11.319 -0.1514 0.8061 1.2204 + 2662TIP3 OH262608 8.188 6.091 8.691 0.0330 -0.5950 -0.1154 + 2662TIP3 H162609 8.187 6.047 8.607 -0.5275 -2.1448 0.6593 + 2662TIP3 H262610 8.208 6.022 8.754 -1.2064 0.1800 1.1882 + 2663TIP3 OH262611 6.914 0.934 7.137 -0.7476 -0.3191 0.2316 + 2663TIP3 H162612 6.942 0.940 7.228 0.9662 -0.3232 -0.2576 + 2663TIP3 H262613 6.890 1.024 7.114 0.3088 -0.0143 0.2633 + 2664TIP3 OH262614 3.065 9.928 11.716 0.5659 -0.2977 0.2358 + 2664TIP3 H162615 2.976 9.957 11.737 0.3994 1.2999 -2.3445 + 2664TIP3 H262616 3.110 9.926 11.801 -1.1457 1.6018 1.2618 + 2665TIP3 OH262617 8.435 10.852 9.201 -0.1047 -0.4206 -0.2202 + 2665TIP3 H162618 8.438 10.797 9.123 0.6290 -2.0289 0.8945 + 2665TIP3 H262619 8.365 10.814 9.254 -0.0655 0.1609 0.2573 + 2666TIP3 OH262620 7.155 1.901 8.439 0.2879 0.5035 0.2981 + 2666TIP3 H162621 7.168 1.836 8.508 -1.0833 0.3046 0.3978 + 2666TIP3 H262622 7.139 1.850 8.360 -0.1200 0.7183 0.2387 + 2667TIP3 OH262623 4.158 10.960 14.175 0.2017 -0.4580 -0.2959 + 2667TIP3 H162624 4.247 10.988 14.197 0.5941 -1.0486 -1.0775 + 2667TIP3 H262625 4.133 10.900 14.245 0.1670 0.1845 0.2566 + 2668TIP3 OH262626 4.560 1.846 7.641 0.3311 0.4725 -0.3716 + 2668TIP3 H162627 4.593 1.927 7.600 2.9026 0.0623 0.6723 + 2668TIP3 H262628 4.517 1.875 7.721 2.2552 0.8398 0.6054 + 2669TIP3 OH262629 2.317 4.286 12.663 0.1076 0.3195 0.1494 + 2669TIP3 H162630 2.279 4.298 12.750 -0.5265 1.9995 -0.3036 + 2669TIP3 H262631 2.411 4.280 12.678 -0.1280 -1.5656 1.1034 + 2670TIP3 OH262632 8.812 4.399 10.668 0.5265 -0.3056 -0.5058 + 2670TIP3 H162633 8.900 4.424 10.696 0.5137 -0.6235 -0.1706 + 2670TIP3 H262634 8.818 4.392 10.572 0.9074 -0.4762 -0.4705 + 2671TIP3 OH262635 0.781 1.767 8.654 -0.3179 0.0245 -0.5070 + 2671TIP3 H162636 0.856 1.780 8.597 0.1337 -0.0091 0.0745 + 2671TIP3 H262637 0.800 1.819 8.732 -0.7921 -0.1636 -0.2579 + 2672TIP3 OH262638 10.954 2.146 8.805 -0.0868 0.8726 0.5240 + 2672TIP3 H162639 10.937 2.057 8.773 1.8202 0.5270 0.3585 + 2672TIP3 H262640 11.022 2.135 8.871 0.2875 2.2323 0.3912 + 2673TIP3 OH262641 2.428 3.644 9.529 0.0802 0.1822 -0.0778 + 2673TIP3 H162642 2.361 3.579 9.550 0.5522 0.0284 1.0225 + 2673TIP3 H262643 2.409 3.718 9.586 -0.8016 1.2914 -1.7208 + 2674TIP3 OH262644 6.449 9.455 6.870 -0.7360 -0.1397 -0.3174 + 2674TIP3 H162645 6.501 9.433 6.793 -0.9797 0.1664 -0.5710 + 2674TIP3 H262646 6.407 9.538 6.848 1.2755 1.3479 1.1519 + 2675TIP3 OH262647 4.861 1.814 8.873 0.1145 -0.0898 0.2445 + 2675TIP3 H162648 4.863 1.878 8.943 -0.6171 -0.0752 0.2587 + 2675TIP3 H262649 4.920 1.744 8.902 0.4300 0.2844 0.5068 + 2676TIP3 OH262650 1.481 5.973 8.139 -0.3621 -0.0101 0.4672 + 2676TIP3 H162651 1.577 5.969 8.140 -0.3404 0.5141 0.7661 + 2676TIP3 H262652 1.456 5.936 8.054 0.0955 -0.3423 0.4763 + 2677TIP3 OH262653 0.358 11.325 11.817 0.2081 -0.1124 0.1505 + 2677TIP3 H162654 0.398 11.356 11.735 1.7849 0.4430 1.0779 + 2677TIP3 H262655 0.270 11.363 11.817 0.8038 1.3500 -0.4702 + 2678TIP3 OH262656 5.331 8.115 12.870 -0.2523 0.2227 0.2537 + 2678TIP3 H162657 5.385 8.079 12.800 0.6901 1.7493 0.1357 + 2678TIP3 H262658 5.247 8.071 12.862 0.4042 -0.9033 -0.7126 + 2679TIP3 OH262659 2.439 4.352 8.714 -0.8985 0.5682 0.2427 + 2679TIP3 H162660 2.360 4.353 8.660 -1.1865 -1.8592 0.4908 + 2679TIP3 H262661 2.469 4.261 8.709 0.5028 0.8762 2.1303 + 2680TIP3 OH262662 7.299 3.477 11.495 -0.5588 0.1853 -0.6114 + 2680TIP3 H162663 7.291 3.390 11.535 1.4873 -0.5720 -1.6966 + 2680TIP3 H262664 7.335 3.532 11.565 -1.0519 -0.0422 -0.1704 + 2681TIP3 OH262665 9.252 6.896 8.471 0.1731 0.5339 0.3981 + 2681TIP3 H162666 9.172 6.844 8.476 0.7078 -0.4453 -0.6454 + 2681TIP3 H262667 9.236 6.971 8.527 -1.4290 0.2872 0.3080 + 2682TIP3 OH262668 4.676 4.338 9.393 -0.7005 -0.0293 -0.1561 + 2682TIP3 H162669 4.622 4.383 9.328 0.1774 2.0214 0.4431 + 2682TIP3 H262670 4.719 4.409 9.441 0.6374 -1.5425 0.9790 + 2683TIP3 OH262671 10.454 6.177 10.228 0.0844 0.3087 -0.3149 + 2683TIP3 H162672 10.515 6.145 10.294 -0.7378 0.6259 0.6171 + 2683TIP3 H262673 10.402 6.101 10.204 0.0373 0.3110 -0.2182 + 2684TIP3 OH262674 9.905 8.930 8.886 0.6020 -0.3927 -0.2346 + 2684TIP3 H162675 9.912 8.902 8.977 1.0393 0.4365 -0.0045 + 2684TIP3 H262676 9.887 8.849 8.838 -0.9369 -0.6564 0.7325 + 2685TIP3 OH262677 2.128 10.187 12.708 -0.7058 0.2138 -0.0013 + 2685TIP3 H162678 2.116 10.134 12.629 -0.7548 -1.4739 1.0959 + 2685TIP3 H262679 2.075 10.266 12.693 -0.3127 0.1604 -1.8384 + 2686TIP3 OH262680 8.043 7.652 11.862 -0.6775 -0.1143 0.7039 + 2686TIP3 H162681 8.057 7.744 11.884 -1.3852 0.0429 0.4994 + 2686TIP3 H262682 8.096 7.638 11.783 2.5262 -0.8816 2.7896 + 2687TIP3 OH262683 3.076 1.342 10.282 -0.3019 -0.2537 -0.2244 + 2687TIP3 H162684 3.047 1.374 10.197 0.8448 0.1565 -0.4759 + 2687TIP3 H262685 3.159 1.298 10.265 0.2446 0.3526 0.7573 + 2688TIP3 OH262686 10.691 10.730 12.442 0.2839 0.4733 -0.0894 + 2688TIP3 H162687 10.714 10.678 12.519 -0.1807 1.4391 0.7191 + 2688TIP3 H262688 10.743 10.810 12.451 -0.6475 1.1028 -0.1427 + 2689TIP3 OH262689 0.829 2.861 10.009 0.0442 -0.3779 0.5294 + 2689TIP3 H162690 0.738 2.886 9.991 0.0722 0.0093 0.9079 + 2689TIP3 H262691 0.850 2.905 10.091 0.8373 0.1990 0.0349 + 2690TIP3 OH262692 3.247 9.002 10.402 0.4488 -0.4037 0.6528 + 2690TIP3 H162693 3.212 9.089 10.423 1.9929 0.5733 -0.5040 + 2690TIP3 H262694 3.274 8.966 10.487 -1.6099 -0.4567 1.3428 + 2691TIP3 OH262695 11.304 6.954 10.525 0.0690 0.2932 0.4710 + 2691TIP3 H162696 11.266 7.030 10.482 -1.4998 0.5570 2.2060 + 2691TIP3 H262697 11.393 6.949 10.491 -0.5836 1.4102 -1.5296 + 2692TIP3 OH262698 2.392 0.588 12.533 -0.1959 0.2923 -0.0243 + 2692TIP3 H162699 2.322 0.524 12.545 -0.7737 0.8868 -0.1185 + 2692TIP3 H262700 2.363 0.664 12.584 0.7315 0.2910 0.5205 + 2693TIP3 OH262701 8.175 4.831 11.236 -0.4149 0.2529 0.4331 + 2693TIP3 H162702 8.143 4.755 11.187 -1.5313 0.6888 0.4502 + 2693TIP3 H262703 8.164 4.905 11.177 -0.2713 0.5456 0.7690 + 2694TIP3 OH262704 3.533 0.721 11.786 -0.2033 0.1313 -0.0046 + 2694TIP3 H162705 3.475 0.785 11.828 0.4352 0.7479 -0.0293 + 2694TIP3 H262706 3.609 0.717 11.844 0.5965 0.8296 -0.9658 + 2695TIP3 OH262707 0.858 5.114 11.456 0.9208 0.2100 0.5043 + 2695TIP3 H162708 0.836 5.191 11.509 0.2954 0.4533 -0.0915 + 2695TIP3 H262709 0.799 5.120 11.380 3.1696 1.0083 -1.2781 + 2696TIP3 OH262710 4.532 5.497 10.229 0.2462 -0.0592 -0.2639 + 2696TIP3 H162711 4.608 5.443 10.206 -0.5296 -1.4088 0.1741 + 2696TIP3 H262712 4.473 5.487 10.154 -0.1483 -0.3157 0.0762 + 2697TIP3 OH262713 6.470 3.206 9.748 -0.2161 -0.2665 -0.4794 + 2697TIP3 H162714 6.518 3.277 9.707 1.1592 -0.8407 0.0992 + 2697TIP3 H262715 6.518 3.127 9.723 -0.5302 -0.8050 0.5578 + 2698TIP3 OH262716 7.055 11.504 9.428 0.2448 0.1336 0.4569 + 2698TIP3 H162717 6.967 11.493 9.393 0.5087 1.5794 -0.7701 + 2698TIP3 H262718 7.045 11.571 9.497 0.5548 1.2753 -0.5745 + 2699TIP3 OH262719 2.191 9.967 10.958 0.4015 0.2153 0.3260 + 2699TIP3 H162720 2.133 9.961 11.034 -0.2724 -0.5306 -0.2339 + 2699TIP3 H262721 2.133 9.958 10.883 1.0477 1.0440 -0.2921 + 2700TIP3 OH262722 1.895 2.919 8.983 -0.1494 -0.0753 -0.0300 + 2700TIP3 H162723 1.940 2.982 8.927 1.0348 -2.8008 -2.3934 + 2700TIP3 H262724 1.944 2.920 9.065 1.2838 0.4309 -0.8565 + 2701TIP3 OH262725 5.616 5.480 9.706 -0.0542 -0.3583 -0.2350 + 2701TIP3 H162726 5.677 5.554 9.705 -2.1050 1.5144 1.4208 + 2701TIP3 H262727 5.578 5.478 9.618 -0.6569 1.2684 -0.0557 + 2702TIP3 OH262728 3.155 5.629 10.058 0.6029 0.0124 -0.3978 + 2702TIP3 H162729 3.076 5.681 10.075 0.8863 0.5264 -0.6370 + 2702TIP3 H262730 3.181 5.654 9.970 2.4867 1.7819 0.5842 + 2703TIP3 OH262731 6.359 3.617 11.459 -0.1248 -0.1493 0.0237 + 2703TIP3 H162732 6.448 3.627 11.423 0.3909 -1.8183 0.7269 + 2703TIP3 H262733 6.302 3.624 11.383 0.6741 0.1226 -0.5731 + 2704TIP3 OH262734 6.543 5.928 9.222 0.0530 -0.1249 -0.3703 + 2704TIP3 H162735 6.506 5.899 9.138 -0.2566 -0.8656 0.0078 + 2704TIP3 H262736 6.467 5.955 9.273 0.2304 0.2142 -0.2871 + 2705TIP3 OH262737 0.031 6.423 8.517 0.0764 -0.2410 -0.2469 + 2705TIP3 H162738 0.079 6.368 8.579 1.7190 1.6043 0.2618 + 2705TIP3 H262739 0.025 6.508 8.561 -0.1026 0.6914 -1.9775 + 2706TIP3 OH262740 7.900 4.252 13.269 -0.0062 0.4958 0.7747 + 2706TIP3 H162741 7.812 4.289 13.266 0.6270 2.0290 0.4568 + 2706TIP3 H262742 7.952 4.308 13.211 0.8831 -1.2552 -0.2201 + 2707TIP3 OH262743 10.049 5.442 12.647 -0.0900 0.3653 -0.1801 + 2707TIP3 H162744 10.091 5.451 12.562 -1.4715 1.8118 -0.7589 + 2707TIP3 H262745 10.119 5.412 12.706 0.8645 -0.7433 -1.8071 + 2708TIP3 OH262746 4.124 7.719 11.596 -0.6719 -0.2532 0.7690 + 2708TIP3 H162747 4.107 7.712 11.502 0.7064 -4.5819 0.6208 + 2708TIP3 H262748 4.220 7.728 11.603 -0.5091 -2.1916 1.6968 + 2709TIP3 OH262749 5.110 3.427 13.149 0.0291 -0.4314 0.0426 + 2709TIP3 H162750 5.142 3.378 13.225 -0.7506 -1.3040 -0.1638 + 2709TIP3 H262751 5.151 3.513 13.156 2.6625 -1.5712 -0.4196 + 2710TIP3 OH262752 3.571 11.116 12.147 -0.0996 -0.1772 0.4399 + 2710TIP3 H162753 3.565 11.045 12.084 1.4532 0.5646 -0.6128 + 2710TIP3 H262754 3.506 11.095 12.214 -1.0420 -1.5448 -0.8530 + 2711TIP3 OH262755 5.760 8.520 12.764 -0.7960 0.1475 -0.3984 + 2711TIP3 H162756 5.716 8.577 12.701 0.0453 0.4389 -0.7514 + 2711TIP3 H262757 5.787 8.444 12.713 -0.0324 0.4246 -0.4382 + 2712TIP3 OH262758 6.724 9.843 13.657 -0.4283 0.1508 0.0412 + 2712TIP3 H162759 6.773 9.812 13.581 -0.8001 -0.4245 0.0271 + 2712TIP3 H262760 6.789 9.888 13.711 -0.2672 1.0705 -0.8826 + 2713TIP3 OH262761 9.641 9.555 9.304 0.0543 0.1860 -0.4754 + 2713TIP3 H162762 9.623 9.647 9.286 1.6129 0.4979 -0.5350 + 2713TIP3 H262763 9.613 9.543 9.395 0.4679 0.8885 -0.2509 + 2714TIP3 OH262764 7.704 0.538 9.284 -0.2382 0.1856 -0.5678 + 2714TIP3 H162765 7.786 0.547 9.236 -0.2336 -1.0617 -0.8078 + 2714TIP3 H262766 7.715 0.596 9.360 0.6210 0.4874 -0.9088 + 2715TIP3 OH262767 4.292 0.865 8.391 0.1060 0.3982 -0.1163 + 2715TIP3 H162768 4.286 0.866 8.296 1.4127 0.3918 -0.2258 + 2715TIP3 H262769 4.314 0.774 8.413 1.2159 0.6851 0.0553 + 2716TIP3 OH262770 6.582 9.803 10.038 0.4737 0.0582 0.3973 + 2716TIP3 H162771 6.528 9.732 10.002 1.2670 0.0521 -0.8214 + 2716TIP3 H262772 6.535 9.883 10.014 1.5106 0.1169 -1.6682 + 2717TIP3 OH262773 4.286 1.330 9.234 0.1410 0.2065 0.4287 + 2717TIP3 H162774 4.247 1.411 9.202 -0.1810 -0.6233 -1.4442 + 2717TIP3 H262775 4.240 1.261 9.185 3.1793 -0.8883 -1.1669 + 2718TIP3 OH262776 3.601 11.221 12.813 0.5194 0.2329 -0.6304 + 2718TIP3 H162777 3.646 11.292 12.768 -0.4973 0.7502 -0.8593 + 2718TIP3 H262778 3.511 11.252 12.823 0.3957 -0.4356 0.5460 + 2719TIP3 OH262779 3.060 6.290 13.056 0.1794 0.5465 -0.3484 + 2719TIP3 H162780 3.105 6.293 13.140 -0.6134 -1.0512 0.1798 + 2719TIP3 H262781 2.967 6.285 13.079 0.0189 -1.2338 -1.2639 + 2720TIP3 OH262782 0.514 3.605 8.699 0.0528 0.3191 -0.5212 + 2720TIP3 H162783 0.553 3.521 8.676 0.2956 0.8641 -2.1665 + 2720TIP3 H262784 0.562 3.670 8.647 -0.8411 1.3665 -0.0852 + 2721TIP3 OH262785 9.010 11.433 10.571 -0.8869 -1.3323 -1.1975 + 2721TIP3 H162786 9.091 11.416 10.522 0.0104 -0.3713 -0.0901 + 2721TIP3 H262787 8.950 11.468 10.506 0.5912 0.8149 -1.4926 + 2722TIP3 OH262788 5.194 5.420 13.921 0.2949 -0.2558 -0.7247 + 2722TIP3 H162789 5.249 5.342 13.937 -0.7470 -0.4517 2.8493 + 2722TIP3 H262790 5.228 5.485 13.982 -0.9841 0.9405 -1.2479 + 2723TIP3 OH262791 9.170 10.685 8.507 -0.2100 -0.2402 0.1864 + 2723TIP3 H162792 9.259 10.691 8.475 -0.5657 1.7929 -0.5855 + 2723TIP3 H262793 9.168 10.745 8.582 -1.4284 1.5201 -1.1739 + 2724TIP3 OH262794 0.934 3.363 7.874 0.8326 0.2011 -0.3495 + 2724TIP3 H162795 0.861 3.308 7.844 -0.9966 0.6356 2.8541 + 2724TIP3 H262796 0.990 3.303 7.922 0.3912 0.5669 0.6452 + 2725TIP3 OH262797 8.847 7.568 7.753 -0.3815 0.0423 -0.2893 + 2725TIP3 H162798 8.913 7.520 7.803 -0.8490 0.7173 1.0550 + 2725TIP3 H262799 8.876 7.659 7.756 -0.6615 0.1546 -0.8752 + 2726TIP3 OH262800 5.921 4.368 9.991 0.2006 0.0278 0.4368 + 2726TIP3 H162801 5.953 4.457 10.008 -0.4417 -0.1586 3.0772 + 2726TIP3 H262802 5.948 4.318 10.069 2.5237 -2.7250 -1.8998 + 2727TIP3 OH262803 6.654 1.987 9.352 0.0366 -0.1508 0.1020 + 2727TIP3 H162804 6.640 2.077 9.383 0.2446 -0.4468 1.1043 + 2727TIP3 H262805 6.748 1.972 9.365 0.0186 -0.4863 -0.1410 + 2728TIP3 OH262806 4.730 0.999 8.277 0.3697 -0.3944 -0.3706 + 2728TIP3 H162807 4.652 0.952 8.308 0.8001 -0.2234 1.0218 + 2728TIP3 H262808 4.709 1.022 8.186 -1.3035 -0.1311 0.0504 + 2729TIP3 OH262809 10.814 4.223 7.435 -0.3563 0.1999 -0.0102 + 2729TIP3 H162810 10.740 4.173 7.399 -0.2738 -1.0483 1.4385 + 2729TIP3 H262811 10.859 4.258 7.358 0.0439 -2.6593 -1.1894 + 2730TIP3 OH262812 6.102 3.982 14.609 -0.2873 0.2755 -0.0900 + 2730TIP3 H162813 6.130 4.057 14.556 0.2486 -1.0467 -1.7660 + 2730TIP3 H262814 6.166 3.914 14.590 -2.4121 -1.6040 -1.0004 + 2731TIP3 OH262815 8.764 4.541 12.889 -0.1646 -0.2480 0.2248 + 2731TIP3 H162816 8.838 4.504 12.938 0.2113 1.6310 1.1552 + 2731TIP3 H262817 8.805 4.598 12.824 -0.7620 -0.3523 -0.2438 + 2732TIP3 OH262818 6.789 0.755 8.013 0.6905 -0.4004 -0.4637 + 2732TIP3 H162819 6.780 0.672 7.966 0.6931 -0.5162 -0.2592 + 2732TIP3 H262820 6.884 0.772 8.014 0.8287 -1.1318 0.7642 + 2733TIP3 OH262821 9.754 4.549 10.637 -0.1865 -0.3249 -0.4120 + 2733TIP3 H162822 9.796 4.553 10.723 -2.0142 0.1291 0.4964 + 2733TIP3 H262823 9.675 4.497 10.651 -0.9591 0.4683 -1.6202 + 2734TIP3 OH262824 6.846 10.079 11.012 0.3333 0.3122 -0.3309 + 2734TIP3 H162825 6.840 10.007 11.075 -1.9756 -0.4451 -1.3130 + 2734TIP3 H262826 6.832 10.038 10.927 0.9496 1.6733 -1.1260 + 2735TIP3 OH262827 4.822 8.934 12.279 -0.0725 -0.2401 0.3594 + 2735TIP3 H162828 4.778 9.012 12.245 0.4194 -0.7898 -1.6768 + 2735TIP3 H262829 4.912 8.963 12.296 -0.2017 -0.0713 0.7578 + 2736TIP3 OH262830 6.677 3.575 14.519 0.1868 0.8595 -0.3184 + 2736TIP3 H162831 6.644 3.662 14.498 -1.8544 0.1879 -0.0345 + 2736TIP3 H262832 6.766 3.591 14.552 0.1473 2.7403 -1.0236 + 2737TIP3 OH262833 7.496 5.706 11.050 0.0538 -0.4464 0.0341 + 2737TIP3 H162834 7.427 5.763 11.084 1.3434 0.8886 0.5878 + 2737TIP3 H262835 7.577 5.744 11.086 1.0036 -2.5900 0.3432 + 2738TIP3 OH262836 10.048 1.156 9.485 0.1363 -0.4032 0.1530 + 2738TIP3 H162837 10.121 1.208 9.520 0.6587 -0.4917 -0.7852 + 2738TIP3 H262838 9.978 1.169 9.549 0.5376 0.7451 0.3991 + 2739TIP3 OH262839 11.209 2.763 10.435 -0.2273 0.2963 0.0862 + 2739TIP3 H162840 11.264 2.738 10.360 0.5584 0.6976 0.5224 + 2739TIP3 H262841 11.126 2.718 10.419 -0.1261 0.4810 -1.1013 + 2740TIP3 OH262842 0.798 7.698 10.762 -0.3254 -0.1051 0.0283 + 2740TIP3 H162843 0.861 7.704 10.833 -0.7593 -0.2960 0.4382 + 2740TIP3 H262844 0.851 7.692 10.682 0.1725 -0.7505 0.4021 + 2741TIP3 OH262845 10.755 11.329 10.255 -0.5713 -0.0756 -0.4078 + 2741TIP3 H162846 10.668 11.289 10.243 -0.3121 -1.2538 1.4230 + 2741TIP3 H262847 10.817 11.258 10.241 -0.0256 0.0655 1.1260 + 2742TIP3 OH262848 6.809 6.457 10.315 0.0524 -0.5330 0.6283 + 2742TIP3 H162849 6.870 6.507 10.261 1.5662 -2.1276 0.7903 + 2742TIP3 H262850 6.863 6.423 10.387 -1.4219 -0.4468 1.8246 + 2743TIP3 OH262851 2.166 0.633 11.417 -0.6389 0.0513 0.3157 + 2743TIP3 H162852 2.225 0.703 11.392 0.2708 -0.2513 1.5081 + 2743TIP3 H262853 2.122 0.665 11.496 -1.1539 -0.2253 0.1509 + 2744TIP3 OH262854 0.266 1.044 10.922 -0.6920 0.5634 -0.3332 + 2744TIP3 H162855 0.222 0.988 10.858 -0.3379 1.4537 -1.3977 + 2744TIP3 H262856 0.243 1.133 10.894 1.1817 1.0341 -0.4979 + 2745TIP3 OH262857 2.155 3.113 13.145 -0.5410 -0.3116 -0.3857 + 2745TIP3 H162858 2.205 3.040 13.181 0.1498 -0.1795 -1.0512 + 2745TIP3 H262859 2.070 3.075 13.123 -1.0597 -0.3627 1.4976 + 2746TIP3 OH262860 8.477 2.464 11.363 1.0041 0.0572 0.4536 + 2746TIP3 H162861 8.552 2.516 11.333 0.6825 -0.2791 -1.0356 + 2746TIP3 H262862 8.474 2.390 11.302 1.5709 -1.8623 2.6310 + 2747TIP3 OH262863 7.511 9.603 12.399 -0.0017 0.7043 -0.2554 + 2747TIP3 H162864 7.455 9.527 12.386 -0.0870 0.5650 0.8173 + 2747TIP3 H262865 7.567 9.606 12.321 -0.8183 0.2585 -0.8653 + 2748TIP3 OH262866 1.507 3.437 12.564 0.0142 0.4285 -0.1311 + 2748TIP3 H162867 1.493 3.344 12.581 -0.3207 0.7182 1.3644 + 2748TIP3 H262868 1.554 3.469 12.641 0.0212 1.5194 -0.5610 + 2749TIP3 OH262869 1.827 5.082 13.086 -0.0014 0.2052 0.1831 + 2749TIP3 H162870 1.804 5.167 13.124 1.8244 0.6119 0.4681 + 2749TIP3 H262871 1.894 5.103 13.022 -0.9103 -0.8366 -1.1583 + 2750TIP3 OH262872 11.377 3.495 12.624 0.3208 -0.0364 0.0101 + 2750TIP3 H162873 11.353 3.553 12.552 -2.6689 -2.0388 -0.7948 + 2750TIP3 H262874 11.395 3.411 12.582 1.2433 -0.5621 1.3963 + 2751TIP3 OH262875 5.279 0.650 11.515 -0.0400 -0.5578 0.7203 + 2751TIP3 H162876 5.321 0.605 11.589 -1.6434 1.6113 3.1181 + 2751TIP3 H262877 5.348 0.707 11.480 0.8244 -1.8129 0.3215 + 2752TIP3 OH262878 3.324 1.847 7.263 0.1652 0.5169 0.5432 + 2752TIP3 H162879 3.335 1.881 7.174 1.5493 -0.4521 0.3007 + 2752TIP3 H262880 3.241 1.883 7.292 -0.2168 1.0455 -1.0602 + 2753TIP3 OH262881 7.776 8.888 8.635 -0.5527 0.1945 -0.1881 + 2753TIP3 H162882 7.725 8.834 8.695 0.9643 1.6821 2.6633 + 2753TIP3 H262883 7.759 8.978 8.663 0.5798 0.9341 -1.7167 + 2754TIP3 OH262884 9.844 0.069 8.376 0.3251 0.2488 0.6279 + 2754TIP3 H162885 9.787 0.096 8.304 1.1262 -1.7744 -0.8663 + 2754TIP3 H262886 9.887 0.150 8.404 -1.7906 1.4784 0.5000 + 2755TIP3 OH262887 7.388 10.807 8.298 -0.0859 -0.0173 -0.1455 + 2755TIP3 H162888 7.450 10.759 8.353 2.3854 2.7046 -0.3013 + 2755TIP3 H262889 7.443 10.857 8.238 -2.5260 1.4431 -1.3215 + 2756TIP3 OH262890 6.873 6.273 8.576 0.7653 -0.2799 -0.3309 + 2756TIP3 H162891 6.854 6.362 8.606 0.6628 -0.3781 -0.1023 + 2756TIP3 H262892 6.848 6.273 8.484 0.9010 -0.0303 -0.3681 + 2757TIP3 OH262893 10.766 7.693 12.215 0.1215 0.4696 -0.2107 + 2757TIP3 H162894 10.764 7.731 12.302 1.3180 -1.3077 0.6512 + 2757TIP3 H262895 10.780 7.600 12.229 0.3984 0.1293 -2.3014 + 2758TIP3 OH262896 4.983 0.531 8.947 0.5385 -0.3332 0.1645 + 2758TIP3 H162897 4.926 0.597 8.987 2.5785 1.5074 0.2719 + 2758TIP3 H262898 4.989 0.461 9.011 -0.8033 -0.1027 0.5563 + 2759TIP3 OH262899 0.094 1.105 9.843 0.1660 0.3819 0.2728 + 2759TIP3 H162900 0.133 1.099 9.930 1.6916 1.0779 -0.3286 + 2759TIP3 H262901 0.146 1.046 9.789 1.5621 2.5370 -0.9132 + 2760TIP3 OH262902 4.778 5.134 9.020 -0.5099 0.4004 -0.2907 + 2760TIP3 H162903 4.742 5.105 9.104 1.6267 1.6750 1.1869 + 2760TIP3 H262904 4.780 5.229 9.027 2.1385 0.4406 -0.6241 + 2761TIP3 OH262905 6.158 9.262 8.266 1.0075 -0.2227 -0.2705 + 2761TIP3 H162906 6.104 9.184 8.279 -0.6585 0.7579 -1.0112 + 2761TIP3 H262907 6.160 9.304 8.352 0.6153 -0.3060 -0.2159 + 2762TIP3 OH262908 10.100 9.178 9.427 -0.1053 0.5804 -0.1529 + 2762TIP3 H162909 10.131 9.173 9.337 -0.9741 0.3471 -0.4416 + 2762TIP3 H262910 10.102 9.272 9.447 2.9773 0.4523 0.6392 + 2763TIP3 OH262911 0.038 2.137 12.556 -0.5668 -0.5007 -0.0627 + 2763TIP3 H162912 0.048 2.107 12.465 1.4938 -0.4368 0.0789 + 2763TIP3 H262913 0.097 2.212 12.562 -2.5988 1.1214 0.6822 + 2764TIP3 OH262914 1.631 4.880 14.099 -0.2495 -0.1788 -0.1175 + 2764TIP3 H162915 1.671 4.801 14.063 0.4365 -0.1269 0.4912 + 2764TIP3 H262916 1.696 4.949 14.084 -0.5067 0.1057 0.0530 + 2765TIP3 OH262917 9.597 5.279 12.688 0.3510 -0.4030 -0.2351 + 2765TIP3 H162918 9.614 5.359 12.639 -0.5006 -0.0454 0.0438 + 2765TIP3 H262919 9.564 5.217 12.622 -1.6168 0.3415 -0.0276 + 2766TIP3 OH262920 10.892 7.958 11.807 0.3100 0.0269 -0.0578 + 2766TIP3 H162921 10.884 7.927 11.897 1.4285 -0.6623 -0.1678 + 2766TIP3 H262922 10.976 7.921 11.777 0.9348 1.8870 -0.7255 + 2767TIP3 OH262923 9.110 3.869 7.249 0.3187 -0.0176 -0.1375 + 2767TIP3 H162924 9.118 3.774 7.242 -0.3866 -0.0617 -0.4429 + 2767TIP3 H262925 9.188 3.896 7.297 0.6195 -0.7296 -0.2117 + 2768TIP3 OH262926 1.513 5.436 9.266 -0.2749 0.0690 0.0832 + 2768TIP3 H162927 1.437 5.489 9.240 -0.3566 0.2033 0.5805 + 2768TIP3 H262928 1.527 5.376 9.193 1.3704 2.4049 -1.6919 + 2769TIP3 OH262929 10.602 7.241 9.506 0.0148 0.2610 -0.2803 + 2769TIP3 H162930 10.564 7.160 9.539 1.2463 0.2876 1.3490 + 2769TIP3 H262931 10.571 7.247 9.415 -1.5891 -1.0557 0.1311 + 2770TIP3 OH262932 9.701 1.598 9.077 -0.3449 -0.1043 0.3262 + 2770TIP3 H162933 9.769 1.638 9.023 -1.6010 2.3065 0.4040 + 2770TIP3 H262934 9.730 1.507 9.088 2.3067 0.5453 -0.4866 + 2771TIP3 OH262935 2.927 10.213 8.020 -0.3884 -0.0428 0.3541 + 2771TIP3 H162936 2.941 10.304 7.994 -1.1283 0.0843 0.3806 + 2771TIP3 H262937 2.837 10.194 7.994 -0.4107 -0.6062 0.8247 + 2772TIP3 OH262938 0.774 5.358 14.356 0.1440 0.1836 -0.8034 + 2772TIP3 H162939 0.710 5.308 14.407 1.3647 -0.9266 -0.3124 + 2772TIP3 H262940 0.791 5.436 14.409 -0.8695 0.5573 -1.0012 + 2773TIP3 OH262941 8.148 10.020 11.288 -0.5472 0.2649 -0.0080 + 2773TIP3 H162942 8.167 10.041 11.197 -0.7779 0.5442 0.0063 + 2773TIP3 H262943 8.094 9.941 11.284 -0.4069 0.1728 -0.1023 + 2774TIP3 OH262944 10.227 1.117 11.183 -0.3636 0.6545 -0.3134 + 2774TIP3 H162945 10.313 1.157 11.199 0.8829 -2.2835 1.0737 + 2774TIP3 H262946 10.211 1.131 11.090 -1.2229 6.2459 0.3460 + 2775TIP3 OH262947 5.784 10.415 11.198 -0.2717 -0.0199 0.0832 + 2775TIP3 H162948 5.869 10.395 11.158 -0.1459 0.2444 0.2162 + 2775TIP3 H262949 5.792 10.506 11.228 -0.0845 -0.4684 1.4392 + 2776TIP3 OH262950 6.310 11.217 7.889 0.2365 0.6477 -0.3320 + 2776TIP3 H162951 6.341 11.240 7.802 1.0266 0.0982 -0.2019 + 2776TIP3 H262952 6.381 11.244 7.948 1.3677 -2.2889 -0.1933 + 2777TIP3 OH262953 0.285 4.498 12.662 0.0972 0.3997 0.5216 + 2777TIP3 H162954 0.327 4.552 12.729 0.3581 -1.7168 2.1601 + 2777TIP3 H262955 0.347 4.427 12.647 -1.5127 -1.0968 0.6682 + 2778TIP3 OH262956 6.156 8.628 10.906 0.2848 0.1759 -0.1429 + 2778TIP3 H162957 6.176 8.535 10.905 1.6478 0.3535 2.0798 + 2778TIP3 H262958 6.222 8.668 10.850 1.4545 0.0156 1.0729 + 2779TIP3 OH262959 8.982 8.941 8.145 0.0547 -0.0831 0.0159 + 2779TIP3 H162960 9.021 8.859 8.177 -0.7336 -0.6700 -0.5031 + 2779TIP3 H262961 9.035 8.964 8.069 0.2856 -0.0970 0.1685 + 2780TIP3 OH262962 10.695 7.006 11.651 0.6617 0.3866 0.6829 + 2780TIP3 H162963 10.764 6.939 11.652 1.7321 1.4453 1.0231 + 2780TIP3 H262964 10.666 7.012 11.742 0.0482 -0.1158 0.5257 + 2781TIP3 OH262965 6.505 6.130 13.005 0.2316 1.0494 -0.4050 + 2781TIP3 H162966 6.590 6.171 12.987 -0.0031 2.1243 0.7533 + 2781TIP3 H262967 6.477 6.169 13.088 -0.7479 -0.3477 -0.0389 + 2782TIP3 OH262968 0.349 9.756 14.991 0.1572 0.3511 0.0660 + 2782TIP3 H162969 0.253 9.762 14.999 0.1142 -0.0002 -0.1514 + 2782TIP3 H262970 0.379 9.847 15.000 -0.0701 0.2961 1.6801 + 2783TIP3 OH262971 9.196 4.401 7.967 -0.1297 0.2045 -0.1496 + 2783TIP3 H162972 9.166 4.464 7.902 0.2753 0.3983 -0.1493 + 2783TIP3 H262973 9.264 4.350 7.923 0.5563 0.7230 0.2980 + 2784TIP3 OH262974 2.618 5.227 13.599 0.0562 0.2368 0.2852 + 2784TIP3 H162975 2.713 5.230 13.612 0.0694 -1.1985 0.6690 + 2784TIP3 H262976 2.607 5.218 13.505 0.4512 -2.7441 0.4476 + 2785TIP3 OH262977 1.387 7.266 8.628 -0.3690 0.0255 0.3480 + 2785TIP3 H162978 1.323 7.325 8.668 -0.8891 -0.6662 0.5747 + 2785TIP3 H262979 1.467 7.279 8.678 -0.6297 0.1553 0.7341 + 2786TIP3 OH262980 11.122 5.120 10.932 -0.7900 -0.2663 0.7039 + 2786TIP3 H162981 11.048 5.127 10.871 -0.5567 -0.3906 0.3992 + 2786TIP3 H262982 11.143 5.210 10.955 -1.7008 -0.2667 1.6208 + 2787TIP3 OH262983 7.251 2.922 7.509 -0.0503 -0.5978 -0.6390 + 2787TIP3 H162984 7.180 2.910 7.447 -0.5616 0.9206 -0.3697 + 2787TIP3 H262985 7.211 2.964 7.585 1.1526 0.5358 -0.5871 + 2788TIP3 OH262986 9.768 1.152 13.646 -0.0541 -0.0390 0.8427 + 2788TIP3 H162987 9.737 1.096 13.717 -1.1662 1.3714 1.5306 + 2788TIP3 H262988 9.799 1.231 13.689 0.0790 0.4927 -0.1832 + 2789TIP3 OH262989 8.736 11.369 7.361 -0.3266 0.0832 0.7270 + 2789TIP3 H162990 8.822 11.406 7.378 0.0061 0.0799 -0.8162 + 2789TIP3 H262991 8.678 11.445 7.353 -0.5294 0.0817 1.8935 + 2790TIP3 OH262992 7.344 2.253 9.959 -0.0801 -1.0070 0.2267 + 2790TIP3 H162993 7.426 2.300 9.972 0.3895 -1.4675 -0.9874 + 2790TIP3 H262994 7.359 2.199 9.882 -1.8487 -0.3612 -0.6228 + 2791TIP3 OH262995 1.929 6.041 8.440 -0.2835 -0.2041 -0.4999 + 2791TIP3 H162996 1.981 5.973 8.398 0.3996 -0.3945 0.5979 + 2791TIP3 H262997 1.856 5.994 8.481 -1.0394 -0.0004 -1.5872 + 2792TIP3 OH262998 6.308 10.088 8.382 -0.2436 0.3748 -0.0731 + 2792TIP3 H162999 6.347 10.172 8.406 0.5620 0.4378 -1.5116 + 2792TIP3 H263000 6.266 10.103 8.298 -0.0596 -0.6656 -0.3699 + 2793TIP3 OH263001 7.187 1.650 8.027 0.1581 0.2063 -0.0016 + 2793TIP3 H163002 7.238 1.591 7.971 -0.0767 -2.2672 2.2006 + 2793TIP3 H263003 7.134 1.591 8.081 -1.8744 2.5723 0.7359 + 2794TIP3 OH263004 1.283 0.442 14.969 -0.3381 -0.0081 0.0027 + 2794TIP3 H163005 1.195 0.466 15.000 -1.2335 -0.9927 -1.6248 + 2794TIP3 H263006 1.305 0.364 15.020 -0.6278 -0.0549 0.0624 + 2795TIP3 OH263007 9.122 1.178 14.397 -0.0651 -0.0337 -0.0089 + 2795TIP3 H163008 9.204 1.151 14.356 -0.4100 -0.1714 -0.6096 + 2795TIP3 H263009 9.149 1.234 14.470 0.7297 -2.6804 1.8959 + 2796TIP3 OH263010 0.078 3.086 8.300 -0.2871 -0.6560 -0.0057 + 2796TIP3 H163011 0.059 3.126 8.215 0.3743 0.4970 0.3738 + 2796TIP3 H263012 0.088 3.159 8.360 0.7104 -1.3837 0.7662 + 2797TIP3 OH263013 5.540 11.465 7.976 0.4199 0.7508 -0.1754 + 2797TIP3 H163014 5.612 11.507 7.930 1.1926 -3.1831 -3.0060 + 2797TIP3 H263015 5.461 11.504 7.937 0.9942 2.1114 -0.0359 + 2798TIP3 OH263016 7.909 1.125 12.078 -0.0075 0.8102 -0.6003 + 2798TIP3 H163017 7.886 1.063 12.147 3.2234 -0.8873 -0.8350 + 2798TIP3 H263018 7.875 1.086 11.998 -0.0616 0.5600 -0.4562 + 2799TIP3 OH263019 6.846 1.624 12.162 0.2679 -0.4197 -0.0792 + 2799TIP3 H163020 6.781 1.657 12.100 0.3993 1.0428 0.5028 + 2799TIP3 H263021 6.814 1.656 12.247 1.6682 0.2294 0.2228 + 2800TIP3 OH263022 4.102 9.666 11.498 -0.3147 0.3851 0.4209 + 2800TIP3 H163023 4.106 9.622 11.414 0.0235 0.9893 0.1130 + 2800TIP3 H263024 4.192 9.693 11.516 -0.5236 1.0043 0.5640 + 2801TIP3 OH263025 1.347 4.399 11.201 0.1984 0.0916 0.1443 + 2801TIP3 H163026 1.288 4.403 11.126 1.1692 -0.5783 -0.6888 + 2801TIP3 H263027 1.435 4.403 11.162 0.7204 -0.5408 1.2241 + 2802TIP3 OH263028 4.831 4.110 8.432 0.2537 0.0001 0.1459 + 2802TIP3 H163029 4.824 4.048 8.505 0.4040 -0.1577 0.0259 + 2802TIP3 H263030 4.772 4.181 8.456 0.3526 -0.0207 0.4523 + 2803TIP3 OH263031 10.594 3.015 7.733 -0.2699 0.4324 -0.0927 + 2803TIP3 H163032 10.677 3.043 7.771 -0.8131 2.2383 -0.1425 + 2803TIP3 H263033 10.617 2.943 7.675 1.1199 0.2653 0.6196 + 2804TIP3 OH263034 4.340 4.599 13.537 0.0949 -0.8363 0.3700 + 2804TIP3 H163035 4.327 4.553 13.454 0.7364 -0.0921 -0.1546 + 2804TIP3 H263036 4.331 4.530 13.603 -1.9188 -1.1743 -0.1973 + 2805TIP3 OH263037 10.963 6.068 9.822 1.0421 0.0557 0.6202 + 2805TIP3 H163038 10.954 6.144 9.763 -0.0589 -2.3419 -2.6080 + 2805TIP3 H263039 11.053 6.039 9.810 1.4255 0.6830 1.7649 + 2806TIP3 OH263040 8.971 3.000 12.892 0.2672 0.2365 0.1021 + 2806TIP3 H163041 9.009 3.086 12.874 2.0645 -0.7449 -1.1015 + 2806TIP3 H263042 9.000 2.945 12.820 0.7649 -1.8644 1.7884 + 2807TIP3 OH263043 2.106 1.035 11.148 -0.3411 0.1462 0.4340 + 2807TIP3 H163044 2.187 1.006 11.189 0.6228 0.8614 -0.8952 + 2807TIP3 H263045 2.036 0.999 11.204 0.8614 -1.0079 1.2499 + 2808TIP3 OH263046 -0.029 7.384 12.582 -0.2830 -0.4259 -0.5624 + 2808TIP3 H163047 -0.014 7.316 12.648 1.3726 0.0520 -0.3954 + 2808TIP3 H263048 0.047 7.442 12.590 -0.2472 -0.1264 -2.5938 + 2809TIP3 OH263049 3.161 3.467 14.916 -0.0458 0.1423 0.7212 + 2809TIP3 H163050 3.219 3.394 14.894 0.2178 0.2590 1.0166 + 2809TIP3 H263051 3.212 3.545 14.897 0.4794 0.2591 2.4003 + 2810TIP3 OH263052 7.399 4.679 8.219 -0.1902 0.4869 -0.6795 + 2810TIP3 H163053 7.441 4.753 8.263 -2.6987 0.9852 1.0913 + 2810TIP3 H263054 7.317 4.666 8.267 -1.2960 -1.4534 -2.9037 + 2811TIP3 OH263055 9.639 5.467 13.932 -0.3589 -0.3855 0.2473 + 2811TIP3 H163056 9.714 5.522 13.956 -0.7209 1.0115 -1.5622 + 2811TIP3 H263057 9.678 5.390 13.891 0.1481 0.8464 -1.7293 + 2812TIP3 OH263058 2.722 7.559 7.522 -0.5461 0.3770 -0.2274 + 2812TIP3 H163059 2.657 7.612 7.475 -0.4744 1.5208 0.9390 + 2812TIP3 H263060 2.764 7.619 7.582 1.2209 -0.4911 -0.5403 + 2813TIP3 OH263061 1.899 9.940 12.218 -0.0802 -0.1217 0.1775 + 2813TIP3 H163062 1.817 9.902 12.187 0.9293 0.3856 -3.6469 + 2813TIP3 H263063 1.872 10.005 12.284 -2.6521 -0.5725 -0.3350 + 2814TIP3 OH263064 5.057 2.139 7.217 0.2874 0.2038 0.0812 + 2814TIP3 H163065 5.112 2.169 7.290 1.1104 1.1589 -0.8988 + 2814TIP3 H263066 4.984 2.200 7.215 0.6982 0.6799 -0.4084 + 2815TIP3 OH263067 9.414 11.020 8.003 0.7064 0.5566 0.3694 + 2815TIP3 H163068 9.404 10.948 8.066 -0.4744 0.8789 0.5775 + 2815TIP3 H263069 9.433 10.976 7.920 1.7298 0.1017 0.8328 + 2816TIP3 OH263070 11.497 5.983 14.063 -0.2542 -0.3588 -0.6453 + 2816TIP3 H163071 11.551 5.929 14.121 -0.0768 -0.0147 -0.4877 + 2816TIP3 H263072 11.434 5.921 14.025 -0.5319 -0.5419 0.1024 + 2817TIP3 OH263073 1.974 5.489 12.450 -0.1327 0.0994 0.4057 + 2817TIP3 H163074 1.915 5.525 12.516 1.6795 1.8671 1.1832 + 2817TIP3 H263075 1.992 5.562 12.391 0.5458 -0.6641 -0.3701 + 2818TIP3 OH263076 8.036 1.503 12.477 -0.6624 -0.1291 -0.5740 + 2818TIP3 H163077 8.036 1.503 12.381 -1.6049 1.4265 -0.5991 + 2818TIP3 H263078 8.121 1.541 12.500 -0.2592 -0.8900 -0.7742 + 2819TIP3 OH263079 11.089 0.861 14.492 0.1895 0.4459 -0.4605 + 2819TIP3 H163080 11.001 0.861 14.455 0.6395 -0.9102 -1.6287 + 2819TIP3 H263081 11.083 0.919 14.568 -1.5781 0.7604 -0.7906 + 2820TIP3 OH263082 5.666 3.808 9.421 0.0026 -0.3077 0.3293 + 2820TIP3 H163083 5.598 3.767 9.368 -0.4154 0.3487 0.3483 + 2820TIP3 H263084 5.648 3.781 9.511 0.1633 -0.6687 0.2552 + 2821TIP3 OH263085 6.228 2.294 13.729 -0.3607 -0.8227 0.5380 + 2821TIP3 H163086 6.212 2.233 13.801 1.8368 -1.9109 0.1996 + 2821TIP3 H263087 6.321 2.315 13.736 -0.6669 1.1335 -0.4482 + 2822TIP3 OH263088 5.722 7.402 10.126 0.1092 -0.7209 0.1113 + 2822TIP3 H163089 5.771 7.324 10.151 -1.4677 -1.1755 1.9907 + 2822TIP3 H263090 5.630 7.375 10.132 -0.4535 0.4138 -2.2252 + 2823TIP3 OH263091 10.066 8.170 15.031 -0.2127 -0.0330 -0.0974 + 2823TIP3 H163092 10.103 8.251 14.997 -0.4735 0.2993 0.4023 + 2823TIP3 H263093 10.038 8.191 15.120 -1.4405 -0.3198 -0.4021 + 2824TIP3 OH263094 4.447 10.024 8.693 0.0631 -0.0239 0.2455 + 2824TIP3 H163095 4.419 10.070 8.772 -0.5428 0.6853 -0.3717 + 2824TIP3 H263096 4.369 9.978 8.662 0.6090 -1.3219 0.7360 + 2825TIP3 OH263097 9.299 3.048 14.457 0.0076 -0.3815 -0.1224 + 2825TIP3 H163098 9.372 2.993 14.487 0.8393 0.1559 -1.1009 + 2825TIP3 H263099 9.230 2.986 14.434 -0.5334 -0.8325 2.4612 + 2826TIP3 OH263100 2.222 1.784 8.772 0.2863 0.5680 -0.6150 + 2826TIP3 H163101 2.178 1.854 8.724 -1.2600 -0.4403 -0.7339 + 2826TIP3 H263102 2.269 1.734 8.705 0.0804 0.5580 -0.7517 + 2827TIP3 OH263103 7.583 2.563 7.280 0.1834 0.6909 0.8669 + 2827TIP3 H163104 7.678 2.573 7.279 0.0201 2.5170 -0.1913 + 2827TIP3 H263105 7.568 2.474 7.250 1.5231 0.9306 -0.6346 + 2828TIP3 OH263106 5.428 9.981 9.044 -0.2426 0.0605 0.2749 + 2828TIP3 H163107 5.380 9.913 8.998 -1.3461 1.2297 -0.3651 + 2828TIP3 H263108 5.433 10.054 8.981 1.0694 0.5080 0.8620 + 2829TIP3 OH263109 10.730 9.116 14.298 -0.0401 -0.1394 0.5898 + 2829TIP3 H163110 10.797 9.119 14.230 0.5984 -0.0090 1.2080 + 2829TIP3 H263111 10.696 9.027 14.295 0.0024 -0.1385 0.1149 + 2830TIP3 OH263112 6.373 3.278 8.206 0.1908 -0.6726 0.0319 + 2830TIP3 H163113 6.287 3.244 8.182 0.0981 -0.4893 0.0987 + 2830TIP3 H263114 6.357 3.328 8.286 0.7587 -2.5759 1.4061 + 2831TIP3 OH263115 3.694 0.466 10.262 -0.5009 -0.2398 -0.1004 + 2831TIP3 H163116 3.682 0.448 10.168 1.2785 -0.5331 -0.3114 + 2831TIP3 H263117 3.628 0.531 10.282 -0.5503 0.2685 -1.7203 + 2832TIP3 OH263118 0.256 0.897 13.585 -0.5050 0.1972 0.5463 + 2832TIP3 H163119 0.283 0.808 13.607 -2.1085 -0.3477 0.4413 + 2832TIP3 H263120 0.256 0.943 13.669 -2.3093 -0.6758 1.0793 + 2833TIP3 OH263121 1.390 3.837 7.841 -0.0481 -0.3389 -0.3521 + 2833TIP3 H163122 1.463 3.778 7.862 0.7161 1.0315 1.0596 + 2833TIP3 H263123 1.337 3.840 7.921 -1.3434 -0.8564 -1.1702 + 2834TIP3 OH263124 0.982 7.903 11.898 0.0310 -0.4084 0.4635 + 2834TIP3 H163125 1.017 7.815 11.883 -1.2292 -0.8992 0.2595 + 2834TIP3 H263126 1.057 7.953 11.930 0.4336 -1.9715 2.1833 + 2835TIP3 OH263127 8.128 11.260 8.118 -0.0293 -0.1322 0.0336 + 2835TIP3 H163128 8.108 11.299 8.033 0.6712 -0.6166 -0.3665 + 2835TIP3 H263129 8.189 11.189 8.098 -2.1723 -2.2609 0.5896 + 2836TIP3 OH263130 5.228 4.814 11.883 -0.3040 0.3849 0.4906 + 2836TIP3 H163131 5.182 4.838 11.963 -0.2735 -1.1204 0.9895 + 2836TIP3 H263132 5.321 4.824 11.905 -0.2899 -0.1902 0.7121 + 2837TIP3 OH263133 3.378 1.276 9.006 0.0279 -0.4106 -0.0642 + 2837TIP3 H163134 3.448 1.234 9.056 -1.0995 -0.3909 1.6543 + 2837TIP3 H263135 3.338 1.336 9.069 -0.7464 0.4838 -1.3719 + 2838TIP3 OH263136 8.705 2.886 12.723 -0.1753 0.3072 -0.3170 + 2838TIP3 H163137 8.703 2.851 12.633 -0.0912 -0.7707 0.0800 + 2838TIP3 H263138 8.796 2.911 12.737 -0.2548 0.7788 -0.6433 + 2839TIP3 OH263139 1.261 3.993 11.752 0.0385 0.1731 -0.4221 + 2839TIP3 H163140 1.305 4.077 11.742 -1.3572 0.8475 -1.0276 + 2839TIP3 H263141 1.262 3.977 11.847 1.9854 -0.0816 -0.4431 + 2840TIP3 OH263142 0.556 9.116 9.101 0.0290 0.5554 0.4435 + 2840TIP3 H163143 0.609 9.074 9.033 -1.6963 0.2030 -0.7339 + 2840TIP3 H263144 0.592 9.204 9.108 1.4104 0.0268 0.4267 + 2841TIP3 OH263145 1.423 1.187 8.601 -0.5109 0.0181 -0.0993 + 2841TIP3 H163146 1.412 1.092 8.600 -2.2963 0.1800 0.0018 + 2841TIP3 H263147 1.499 1.202 8.657 1.7440 -1.4559 -2.5957 + 2842TIP3 OH263148 6.066 2.022 9.496 -0.2142 -0.3496 0.6603 + 2842TIP3 H163149 6.043 2.054 9.583 -0.1402 1.6308 0.0141 + 2842TIP3 H263150 6.029 1.934 9.492 -1.0888 -0.1078 2.3202 + 2843TIP3 OH263151 9.458 3.499 10.423 0.4985 -0.0483 0.0959 + 2843TIP3 H163152 9.367 3.475 10.440 0.4119 0.6332 0.6239 + 2843TIP3 H263153 9.504 3.415 10.420 -0.3299 -0.4861 -1.3865 + 2844TIP3 OH263154 2.519 5.243 11.937 -0.1934 0.2287 0.1104 + 2844TIP3 H163155 2.546 5.216 11.849 -1.7623 -0.3562 -0.2248 + 2844TIP3 H263156 2.531 5.165 11.991 -0.4398 0.2027 0.1293 + 2845TIP3 OH263157 4.577 4.118 12.193 -0.1691 0.1330 -0.2606 + 2845TIP3 H163158 4.563 4.063 12.116 -1.5837 0.7878 -0.5017 + 2845TIP3 H263159 4.663 4.157 12.179 1.0109 -2.1837 0.0532 + 2846TIP3 OH263160 6.698 2.552 14.399 -0.4151 0.4993 -0.4124 + 2846TIP3 H163161 6.697 2.572 14.305 -1.6085 -0.4100 -0.6179 + 2846TIP3 H263162 6.788 2.569 14.426 -0.3619 2.0366 -1.4391 + 2847TIP3 OH263163 2.488 2.911 10.280 0.0802 0.0557 0.0211 + 2847TIP3 H163164 2.413 2.860 10.308 0.0876 -0.3350 -0.6654 + 2847TIP3 H263165 2.525 2.862 10.207 0.5698 0.6207 -0.1187 + 2848TIP3 OH263166 1.338 9.632 14.006 0.0447 0.1188 -0.1905 + 2848TIP3 H163167 1.404 9.589 13.951 -0.2987 -0.5750 -0.0748 + 2848TIP3 H263168 1.263 9.572 14.005 -1.2162 1.6083 -1.6097 + 2849TIP3 OH263169 9.101 2.066 10.446 -0.1140 0.5010 -0.5617 + 2849TIP3 H163170 9.180 2.107 10.483 1.4817 0.2597 -3.3915 + 2849TIP3 H263171 9.081 1.994 10.505 0.5277 1.8131 1.3473 + 2850TIP3 OH263172 6.421 1.800 12.777 -0.2771 -0.5866 0.6721 + 2850TIP3 H163173 6.394 1.886 12.745 0.8443 -0.8721 -1.1913 + 2850TIP3 H263174 6.347 1.769 12.828 -1.1862 0.9735 0.3593 + 2851TIP3 OH263175 9.684 10.719 11.221 0.1755 -0.6848 -0.4681 + 2851TIP3 H163176 9.778 10.735 11.230 0.2018 -1.3532 0.5901 + 2851TIP3 H263177 9.662 10.758 11.137 1.3153 -0.1293 -0.5401 + 2852TIP3 OH263178 2.646 0.809 12.620 -0.0874 -0.1703 -0.3105 + 2852TIP3 H163179 2.588 0.749 12.573 0.8719 -0.6924 -0.8615 + 2852TIP3 H263180 2.677 0.870 12.553 0.1295 0.0135 -0.0477 + 2853TIP3 OH263181 3.544 3.581 9.883 -0.0532 -0.2744 0.3773 + 2853TIP3 H163182 3.630 3.579 9.841 -0.6640 -1.6516 -0.9122 + 2853TIP3 H263183 3.487 3.624 9.819 -0.1633 1.6770 1.6800 + 2854TIP3 OH263184 7.282 0.788 9.016 -0.6408 0.5391 0.7085 + 2854TIP3 H163185 7.284 0.773 8.921 -0.6703 2.0392 0.4548 + 2854TIP3 H263186 7.194 0.821 9.033 -0.2304 1.4740 1.0568 + 2855TIP3 OH263187 6.157 1.260 9.949 0.1030 0.1393 -0.0866 + 2855TIP3 H163188 6.089 1.199 9.974 0.9736 -0.9173 -0.2298 + 2855TIP3 H263189 6.238 1.221 9.983 0.8073 0.6901 -1.0785 + 2856TIP3 OH263190 11.287 1.150 9.994 0.0941 0.6773 0.0655 + 2856TIP3 H163191 11.269 1.057 9.982 1.7035 0.1621 1.2442 + 2856TIP3 H263192 11.382 1.155 10.003 -0.0813 2.1843 1.8166 + 2857TIP3 OH263193 2.903 3.036 12.348 -0.0320 0.2377 -0.0244 + 2857TIP3 H163194 2.861 2.983 12.415 0.0169 0.0949 -0.1058 + 2857TIP3 H263195 2.908 3.124 12.385 -1.1222 0.4370 -0.3242 + 2858TIP3 OH263196 7.929 0.514 10.485 -0.5625 0.2849 0.6616 + 2858TIP3 H163197 7.954 0.599 10.448 -1.0990 -0.5241 -1.7568 + 2858TIP3 H263198 7.835 0.508 10.470 -0.4494 -0.9414 0.3018 + 2859TIP3 OH263199 0.051 7.661 8.578 0.4224 -0.0023 -0.2133 + 2859TIP3 H163200 -0.000 7.631 8.503 -0.1561 -0.9129 0.5244 + 2859TIP3 H263201 0.067 7.582 8.629 0.7345 0.6167 0.6619 + 2860TIP3 OH263202 4.608 10.630 8.615 -0.4983 -0.5330 0.4061 + 2860TIP3 H163203 4.695 10.596 8.635 0.1785 -0.4381 -2.0734 + 2860TIP3 H263204 4.562 10.556 8.575 -1.1454 -0.2134 0.5383 + 2861TIP3 OH263205 1.523 11.580 12.440 -0.0494 0.0581 0.2355 + 2861TIP3 H163206 1.558 11.520 12.507 -0.0573 0.0486 0.2306 + 2861TIP3 H263207 1.597 11.597 12.382 0.5310 1.6516 1.3635 + 2862TIP3 OH263208 9.080 10.969 9.627 0.2807 -0.5036 0.5846 + 2862TIP3 H163209 9.018 11.008 9.689 -1.8798 -2.3315 -0.2886 + 2862TIP3 H263210 9.034 10.974 9.543 0.1346 -4.1806 0.3118 + 2863TIP3 OH263211 8.824 3.279 7.198 -0.1089 -0.1524 -0.2014 + 2863TIP3 H163212 8.758 3.216 7.227 0.5630 -0.0427 1.6880 + 2863TIP3 H263213 8.885 3.226 7.147 -1.0339 -0.4620 -1.0275 + 2864TIP3 OH263214 1.894 6.810 7.531 0.2382 0.2259 0.0972 + 2864TIP3 H163215 1.799 6.814 7.542 0.3658 2.1262 0.8518 + 2864TIP3 H263216 1.909 6.727 7.486 -1.6878 -0.5434 0.7657 + 2865TIP3 OH263217 3.736 7.280 8.815 -0.0585 -0.2000 -0.2228 + 2865TIP3 H163218 3.702 7.363 8.781 0.5002 0.4355 0.7216 + 2865TIP3 H263219 3.825 7.274 8.779 -0.1062 -0.4047 -0.3073 + 2866TIP3 OH263220 1.246 5.058 8.019 0.4340 0.0950 0.2061 + 2866TIP3 H163221 1.176 5.103 7.972 1.1639 2.0896 0.9664 + 2866TIP3 H263222 1.234 5.082 8.110 2.2148 0.6604 0.3347 + 2867TIP3 OH263223 0.470 2.351 8.369 0.3108 0.0779 0.6121 + 2867TIP3 H163224 0.463 2.361 8.464 3.0913 0.8064 0.8153 + 2867TIP3 H263225 0.451 2.438 8.333 0.8899 0.2065 0.6189 + 2868TIP3 OH263226 8.504 11.044 8.444 -0.0470 -0.5694 0.5256 + 2868TIP3 H163227 8.415 11.067 8.417 -0.4127 -1.4886 0.8926 + 2868TIP3 H263228 8.527 10.968 8.390 -0.9136 -2.6513 2.8422 + 2869TIP3 OH263229 2.682 7.834 9.723 0.8589 0.3256 -0.1192 + 2869TIP3 H163230 2.653 7.746 9.700 -0.1047 0.4399 0.5964 + 2869TIP3 H263231 2.602 7.878 9.753 2.0079 -0.0283 4.1373 + 2870TIP3 OH263232 7.493 8.042 12.916 0.3321 0.4657 0.0773 + 2870TIP3 H163233 7.435 7.970 12.942 0.3125 0.3584 -0.2635 + 2870TIP3 H263234 7.442 8.092 12.852 0.9699 -0.1812 -0.9537 + 2871TIP3 OH263235 0.712 7.392 10.310 0.1995 -0.1961 0.3110 + 2871TIP3 H163236 0.733 7.305 10.275 -2.2768 -0.1388 -1.5938 + 2871TIP3 H263237 0.730 7.385 10.403 2.2003 -2.0215 -0.1201 + 2872TIP3 OH263238 10.344 5.823 14.960 -0.1520 -0.0834 0.4702 + 2872TIP3 H163239 10.374 5.909 14.989 -1.8689 0.4109 0.8992 + 2872TIP3 H263240 10.305 5.784 15.038 -1.1200 -0.4502 -0.1881 + 2873TIP3 OH263241 4.655 0.958 10.816 -0.1140 0.8536 0.0117 + 2873TIP3 H163242 4.566 0.980 10.842 0.2201 2.2959 -0.0241 + 2873TIP3 H263243 4.644 0.881 10.759 -1.0776 -0.7169 2.1496 + 2874TIP3 OH263244 1.030 7.895 14.820 0.0916 -0.2205 -0.0730 + 2874TIP3 H163245 1.126 7.891 14.828 0.0393 -0.7063 0.3657 + 2874TIP3 H263246 1.008 7.832 14.752 0.2757 1.6893 -1.9916 + 2875TIP3 OH263247 5.474 5.318 14.732 -0.0481 0.2039 -0.3305 + 2875TIP3 H163248 5.406 5.380 14.761 -0.5450 -1.0275 1.2921 + 2875TIP3 H263249 5.429 5.260 14.671 -0.9768 -1.5373 1.8502 + 2876TIP3 OH263250 4.261 7.315 14.885 0.3302 -0.3816 0.6696 + 2876TIP3 H163251 4.239 7.237 14.833 -1.6814 0.5626 0.0101 + 2876TIP3 H263252 4.206 7.308 14.963 -0.5930 0.7952 0.1648 + 2877TIP3 OH263253 5.541 11.481 11.244 -0.1916 0.0790 0.2137 + 2877TIP3 H163254 5.611 11.546 11.230 -0.2778 0.1444 0.0882 + 2877TIP3 H263255 5.543 11.465 11.339 -0.1181 0.2055 0.2346 + 2878TIP3 OH263256 8.571 1.612 8.350 -0.1446 -0.3411 0.0371 + 2878TIP3 H163257 8.611 1.677 8.407 -1.5994 0.6556 -0.0279 + 2878TIP3 H263258 8.526 1.551 8.409 -0.6775 0.0210 0.0061 + 2879TIP3 OH263259 6.220 1.177 12.940 0.2069 0.1872 0.8065 + 2879TIP3 H163260 6.309 1.176 12.974 0.7079 0.7767 -0.4212 + 2879TIP3 H263261 6.204 1.268 12.916 -0.4184 -0.0528 0.2635 + 2880TIP3 OH263262 1.560 3.481 13.596 -0.3388 0.3544 -0.4282 + 2880TIP3 H163263 1.548 3.537 13.520 -1.9599 -0.4022 -0.7679 + 2880TIP3 H263264 1.510 3.523 13.666 -0.6567 -0.0657 -0.3923 + 2881TIP3 OH263265 3.629 5.917 13.041 0.3496 0.2642 0.0645 + 2881TIP3 H163266 3.668 5.980 13.101 0.8672 0.8977 -0.9123 + 2881TIP3 H263267 3.557 5.878 13.091 0.0565 1.5794 0.7097 + 2882TIP3 OH263268 7.114 6.453 9.986 0.9431 -0.7173 0.4010 + 2882TIP3 H163269 7.092 6.360 9.987 2.2425 -1.0490 1.4743 + 2882TIP3 H263270 7.209 6.455 9.986 0.9462 0.6389 -0.6954 + 2883TIP3 OH263271 5.569 6.284 9.837 0.0051 -0.2115 0.5628 + 2883TIP3 H163272 5.589 6.264 9.928 4.7182 -0.7111 -0.3446 + 2883TIP3 H263273 5.561 6.199 9.794 1.0212 -0.0448 0.0074 + 2884TIP3 OH263274 4.972 8.320 10.250 0.5514 -0.1026 0.8194 + 2884TIP3 H163275 4.879 8.323 10.228 0.4512 -1.5058 0.9692 + 2884TIP3 H263276 5.009 8.400 10.211 -0.3484 -0.5043 -0.9404 + 2885TIP3 OH263277 0.431 3.993 11.984 0.2899 0.2376 -0.4701 + 2885TIP3 H163278 0.425 4.055 12.056 1.1079 0.7235 -0.8136 + 2885TIP3 H263279 0.348 4.002 11.938 0.0970 0.5137 -0.0718 + 2886TIP3 OH263280 7.407 5.996 8.213 0.4375 -0.0030 0.3725 + 2886TIP3 H163281 7.327 5.990 8.161 -0.2256 3.2471 0.7969 + 2886TIP3 H263282 7.377 6.023 8.300 1.8089 -1.9351 1.5192 + 2887TIP3 OH263283 9.325 10.315 9.838 -0.1488 -0.3032 0.1502 + 2887TIP3 H163284 9.320 10.254 9.912 -1.8728 0.2577 0.5491 + 2887TIP3 H263285 9.340 10.260 9.762 1.0521 -0.9542 0.8319 + 2888TIP3 OH263286 4.356 1.848 11.096 -0.1033 -0.2124 -0.1070 + 2888TIP3 H163287 4.417 1.774 11.100 0.6513 0.4305 1.1252 + 2888TIP3 H263288 4.395 1.909 11.034 -0.6100 -0.7347 -0.9507 + 2889TIP3 OH263289 7.555 5.651 8.960 0.0389 -0.2513 0.2208 + 2889TIP3 H163290 7.584 5.579 8.906 -1.6753 0.1427 -1.3276 + 2889TIP3 H263291 7.483 5.615 9.013 -1.4451 0.4504 -1.2134 + 2890TIP3 OH263292 8.845 4.169 7.762 -0.0828 -0.2201 0.4497 + 2890TIP3 H163293 8.925 4.168 7.709 -0.7149 -0.3581 -0.5275 + 2890TIP3 H263294 8.823 4.262 7.771 -0.8580 -0.2366 -0.9412 + 2891TIP3 OH263295 10.976 4.833 8.894 0.1053 0.2517 -0.9159 + 2891TIP3 H163296 10.885 4.811 8.914 0.4218 0.3671 0.8080 + 2891TIP3 H263297 11.017 4.749 8.873 -0.4684 0.2497 -2.1052 + 2892TIP3 OH263298 5.601 1.660 8.320 0.0697 -0.2961 -0.0721 + 2892TIP3 H163299 5.617 1.599 8.248 -0.5267 0.8555 -1.2211 + 2892TIP3 H263300 5.667 1.728 8.308 -0.3552 0.1629 0.1552 + 2893TIP3 OH263301 4.474 8.492 12.675 -0.0783 -0.8445 -0.1214 + 2893TIP3 H163302 4.393 8.533 12.704 -0.1248 -0.8149 -0.2927 + 2893TIP3 H263303 4.524 8.563 12.634 -0.6481 -1.1857 -1.4562 + 2894TIP3 OH263304 9.152 9.674 11.985 0.6193 0.0784 0.1856 + 2894TIP3 H163305 9.173 9.583 12.005 -1.0573 -0.3947 -0.0856 + 2894TIP3 H263306 9.159 9.680 11.890 -0.8939 -0.2248 0.0368 + 2895TIP3 OH263307 0.108 9.445 10.618 0.4083 -0.0416 0.1241 + 2895TIP3 H163308 0.164 9.388 10.670 1.3045 0.6969 -0.0195 + 2895TIP3 H263309 0.098 9.525 10.671 0.7030 0.4111 -0.4919 + 2896TIP3 OH263310 5.373 6.673 8.113 0.3322 -0.6530 0.5153 + 2896TIP3 H163311 5.299 6.617 8.137 0.6757 -1.2687 0.1689 + 2896TIP3 H263312 5.409 6.632 8.034 -0.9190 1.4517 -1.2645 + 2897TIP3 OH263313 5.393 7.333 14.948 0.3957 -0.3152 -0.5332 + 2897TIP3 H163314 5.390 7.406 14.886 0.8508 0.3592 0.2234 + 2897TIP3 H263315 5.347 7.367 15.026 -0.9134 -1.4345 -0.7832 + 2898TIP3 OH263316 9.348 8.963 7.827 0.3206 0.1296 0.0382 + 2898TIP3 H163317 9.306 8.878 7.815 1.8394 -0.6762 0.1649 + 2898TIP3 H263318 9.398 8.976 7.747 1.2296 0.2189 0.6058 + 2899TIP3 OH263319 3.624 4.417 10.219 -0.1920 -0.1759 -0.6641 + 2899TIP3 H163320 3.679 4.354 10.172 0.9103 0.7630 -0.6669 + 2899TIP3 H263321 3.634 4.499 10.170 -0.0445 0.4877 0.4361 + 2900TIP3 OH263322 3.680 10.675 8.491 0.2090 0.0481 0.8185 + 2900TIP3 H163323 3.685 10.697 8.584 0.4670 -1.3804 1.1684 + 2900TIP3 H263324 3.650 10.755 8.449 -1.6142 0.2507 2.3386 + 2901TIP3 OH263325 6.325 10.391 9.083 -0.5806 -0.0292 0.0929 + 2901TIP3 H163326 6.290 10.431 9.003 -2.3510 -1.0851 0.3022 + 2901TIP3 H263327 6.302 10.452 9.153 -1.9882 -0.6517 0.2109 + 2902TIP3 OH263328 1.069 10.500 11.946 0.2117 0.0534 -0.1814 + 2902TIP3 H163329 1.142 10.510 11.884 2.1988 -0.9300 1.8386 + 2902TIP3 H263330 1.106 10.523 12.031 -0.7665 -3.6921 1.4686 + 2903TIP3 OH263331 5.611 10.817 8.425 -0.8319 -0.0241 0.8243 + 2903TIP3 H163332 5.604 10.732 8.381 0.2847 -0.1195 0.8071 + 2903TIP3 H263333 5.564 10.805 8.508 -2.6879 0.0650 -0.1697 + 2904TIP3 OH263334 1.265 9.943 8.003 0.0972 0.7136 -0.1552 + 2904TIP3 H163335 1.339 9.955 7.944 2.2167 -1.2298 1.8580 + 2904TIP3 H263336 1.254 10.028 8.046 1.2568 1.0266 -0.4404 + 2905TIP3 OH263337 9.618 11.283 9.089 -0.2564 -0.0818 -0.4088 + 2905TIP3 H163338 9.564 11.302 9.013 -0.5332 -0.4777 -0.3159 + 2905TIP3 H263339 9.566 11.314 9.164 0.8108 2.0699 -0.4729 + 2906TIP3 OH263340 9.515 7.074 8.659 -0.6469 -0.3510 -0.2748 + 2906TIP3 H163341 9.560 7.016 8.598 0.7601 0.1589 0.2494 + 2906TIP3 H263342 9.504 7.156 8.610 -0.7315 -0.3786 -0.3011 + 2907TIP3 OH263343 1.318 3.129 8.576 -0.2377 -0.3412 -0.0615 + 2907TIP3 H163344 1.379 3.147 8.504 -0.3912 2.0197 0.3312 + 2907TIP3 H263345 1.271 3.050 8.548 1.0048 -0.5733 -1.6641 + 2908TIP3 OH263346 7.791 10.059 9.770 0.4154 0.4400 -0.3803 + 2908TIP3 H163347 7.858 10.008 9.725 -0.3598 -0.4304 -0.5759 + 2908TIP3 H263348 7.831 10.082 9.854 0.1370 -2.1709 0.5544 + 2909TIP3 OH263349 3.386 3.813 11.646 -0.2978 0.1634 -0.2267 + 2909TIP3 H163350 3.336 3.876 11.595 -3.2075 -1.5064 0.3243 + 2909TIP3 H263351 3.403 3.741 11.586 -2.0027 -0.9329 0.5109 + 2910TIP3 OH263352 6.559 3.054 10.621 0.2307 -0.1256 -0.4932 + 2910TIP3 H163353 6.518 2.988 10.566 -0.7510 0.7672 -0.8642 + 2910TIP3 H263354 6.567 3.131 10.565 -0.3009 0.6361 0.4321 + 2911TIP3 OH263355 4.412 1.383 13.478 0.7100 0.4635 0.2530 + 2911TIP3 H163356 4.369 1.445 13.419 -2.1138 -0.4956 1.1420 + 2911TIP3 H263357 4.409 1.427 13.563 -0.8042 -0.5779 0.7779 + 2912TIP3 OH263358 8.044 2.020 12.979 0.6008 0.3088 0.4067 + 2912TIP3 H163359 8.064 2.113 12.980 0.8013 0.2622 1.5398 + 2912TIP3 H263360 8.057 1.991 13.069 -0.6500 -0.5729 0.3268 + 2913TIP3 OH263361 6.878 11.440 14.787 0.3095 -0.4658 -0.1911 + 2913TIP3 H163362 6.914 11.525 14.815 0.4558 -0.8863 0.9558 + 2913TIP3 H263363 6.825 11.412 14.862 -1.2317 -0.5458 -1.2716 + 2914TIP3 OH263364 10.023 6.311 8.826 0.2544 -0.5158 -0.5772 + 2914TIP3 H163365 10.084 6.357 8.884 0.4770 0.1941 -1.3575 + 2914TIP3 H263366 9.936 6.329 8.863 0.3375 0.5410 -0.8630 + 2915TIP3 OH263367 9.513 11.547 12.606 0.1804 -0.1454 0.4092 + 2915TIP3 H163368 9.537 11.554 12.698 -0.9960 0.9918 0.6543 + 2915TIP3 H263369 9.460 11.625 12.588 -0.2032 -0.6962 -1.0378 + 2916TIP3 OH263370 9.066 2.094 8.348 0.2421 0.3910 0.0550 + 2916TIP3 H163371 9.003 2.088 8.277 0.2990 0.5161 -0.0080 + 2916TIP3 H263372 9.151 2.074 8.308 0.1897 -0.2102 0.2289 + 2917TIP3 OH263373 7.528 10.513 14.293 0.3540 -0.0251 -0.0674 + 2917TIP3 H163374 7.448 10.468 14.265 -0.2836 1.7046 -1.1991 + 2917TIP3 H263375 7.592 10.492 14.225 0.2059 0.3704 -0.3295 + 2918TIP3 OH263376 5.708 0.726 8.107 0.8954 -0.2895 -0.2509 + 2918TIP3 H163377 5.709 0.635 8.078 -3.6797 0.1794 -2.9329 + 2918TIP3 H263378 5.655 0.771 8.041 4.0164 4.7138 0.1928 + 2919TIP3 OH263379 10.899 9.853 11.111 -0.5772 -0.0574 0.4023 + 2919TIP3 H163380 10.881 9.941 11.142 -1.5539 -0.1607 0.1382 + 2919TIP3 H263381 10.925 9.805 11.190 1.4379 0.8001 0.3418 + 2920TIP3 OH263382 6.956 5.028 8.894 -0.7016 -0.2662 0.0302 + 2920TIP3 H163383 6.998 5.111 8.915 -0.6488 -0.3939 0.4262 + 2920TIP3 H263384 6.863 5.044 8.904 -0.8674 0.3402 -1.9261 + 2921TIP3 OH263385 6.593 1.496 12.893 0.3780 0.2875 -0.4092 + 2921TIP3 H163386 6.662 1.461 12.949 -1.3658 1.9580 3.1659 + 2921TIP3 H263387 6.621 1.584 12.871 0.4252 0.1388 -0.9480 + 2922TIP3 OH263388 1.981 1.974 9.612 -0.3245 0.7563 0.2133 + 2922TIP3 H163389 1.887 1.989 9.618 -0.2996 0.4564 1.5515 + 2922TIP3 H263390 2.019 2.033 9.677 0.3841 0.6243 -0.0743 + 2923TIP3 OH263391 5.654 2.921 9.827 -0.0658 -0.6381 -0.2335 + 2923TIP3 H163392 5.614 3.005 9.848 0.8475 -0.3198 0.2888 + 2923TIP3 H263393 5.586 2.873 9.780 -0.7245 0.2458 -0.2064 + 2924TIP3 OH263394 9.179 3.418 7.615 0.0259 -0.1420 0.3391 + 2924TIP3 H163395 9.204 3.326 7.602 1.4826 0.2040 0.4546 + 2924TIP3 H263396 9.118 3.437 7.544 -0.5906 -1.3003 0.5356 + 2925TIP3 OH263397 3.742 0.721 9.264 -0.7284 0.6247 0.0000 + 2925TIP3 H163398 3.823 0.741 9.311 0.4427 -1.3966 -1.0051 + 2925TIP3 H263399 3.673 0.752 9.323 0.7307 1.5787 1.3163 + 2926TIP3 OH263400 9.436 1.313 13.403 0.0338 -0.5606 0.0796 + 2926TIP3 H163401 9.390 1.298 13.485 0.6313 0.9479 0.7244 + 2926TIP3 H263402 9.431 1.229 13.357 -4.0750 -0.2879 -0.3075 + 2927TIP3 OH263403 0.267 1.132 10.052 -0.2635 -0.5972 0.4483 + 2927TIP3 H163404 0.238 1.147 10.142 -0.0162 0.7444 0.3330 + 2927TIP3 H263405 0.317 1.210 10.030 -0.9881 -0.5250 -1.1152 + 2928TIP3 OH263406 0.251 1.707 9.017 0.0453 -0.3014 -0.0398 + 2928TIP3 H163407 0.217 1.677 8.933 2.3344 1.9484 -1.9172 + 2928TIP3 H263408 0.218 1.797 9.026 -0.5284 -0.6507 1.7220 + 2929TIP3 OH263409 2.258 5.924 11.752 -0.0975 0.4091 0.7948 + 2929TIP3 H163410 2.239 5.982 11.678 1.5450 0.6055 0.4847 + 2929TIP3 H263411 2.327 5.969 11.800 0.3487 -0.7157 1.2379 + 2930TIP3 OH263412 4.032 9.043 7.599 0.2488 -0.4448 0.8107 + 2930TIP3 H163413 4.120 9.006 7.593 0.0701 -0.8441 0.6522 + 2930TIP3 H263414 4.019 9.085 7.514 0.3232 -0.3022 0.8697 + 2931TIP3 OH263415 3.394 7.864 8.003 0.6344 0.0752 0.0100 + 2931TIP3 H163416 3.345 7.782 7.997 1.8748 -0.6221 -1.0302 + 2931TIP3 H263417 3.471 7.850 7.949 1.0204 1.8438 0.0488 + 2932TIP3 OH263418 1.606 7.530 9.520 0.4594 -0.3789 -0.7516 + 2932TIP3 H163419 1.615 7.476 9.599 -0.1984 -1.4199 -1.3600 + 2932TIP3 H263420 1.513 7.553 9.518 0.6941 0.6041 -0.6253 + 2933TIP3 OH263421 9.851 0.203 14.048 -0.8336 -0.0380 -0.3944 + 2933TIP3 H163422 9.855 0.294 14.079 -0.0073 -0.7075 1.6290 + 2933TIP3 H263423 9.943 0.178 14.037 -0.7567 -1.8026 2.9648 + 2934TIP3 OH263424 0.092 4.492 11.793 0.0487 0.1546 -0.2786 + 2934TIP3 H163425 0.178 4.536 11.795 0.2190 -0.1996 0.3061 + 2934TIP3 H263426 0.069 4.480 11.885 0.7401 -2.3941 -0.3837 + 2935TIP3 OH263427 1.743 7.744 11.505 -0.2329 0.5487 0.1625 + 2935TIP3 H163428 1.723 7.762 11.413 1.0133 0.8311 -0.0742 + 2935TIP3 H263429 1.662 7.706 11.541 -0.9868 1.1649 -0.8424 + 2936TIP3 OH263430 5.109 10.561 8.108 0.2677 -0.1307 0.1101 + 2936TIP3 H163431 5.189 10.520 8.141 0.7189 -1.3153 -2.2645 + 2936TIP3 H263432 5.132 10.654 8.101 0.3879 0.0598 2.2374 + 2937TIP3 OH263433 8.534 9.976 12.623 0.2765 0.0831 -0.2882 + 2937TIP3 H163434 8.607 9.916 12.629 0.3630 0.3359 2.0625 + 2937TIP3 H263435 8.456 9.922 12.635 0.1996 0.1436 -0.4898 + 2938TIP3 OH263436 2.602 10.718 11.341 -0.4705 0.5446 0.3426 + 2938TIP3 H163437 2.608 10.806 11.377 -2.2422 0.1520 1.7608 + 2938TIP3 H263438 2.514 10.714 11.303 0.6996 0.3833 -2.6747 + 2939TIP3 OH263439 8.484 2.504 7.588 -0.0122 -0.8628 0.1048 + 2939TIP3 H163440 8.513 2.413 7.595 0.6272 -0.6046 0.9403 + 2939TIP3 H263441 8.558 2.550 7.548 -0.5350 -0.7986 -0.8068 + 2940TIP3 OH263442 4.503 3.689 14.852 -0.3450 -0.2879 0.2739 + 2940TIP3 H163443 4.537 3.627 14.787 -1.4212 -0.9680 0.3335 + 2940TIP3 H263444 4.424 3.724 14.812 0.9414 2.1419 -0.3458 + 2941TIP3 OH263445 6.051 5.832 10.932 -0.1348 -0.4213 0.3793 + 2941TIP3 H163446 5.989 5.817 10.860 -1.1193 -0.1781 1.1683 + 2941TIP3 H263447 6.010 5.899 10.986 0.6766 -0.4820 1.0840 + 2942TIP3 OH263448 7.560 1.194 8.519 -0.4119 -0.2185 0.0034 + 2942TIP3 H163449 7.513 1.116 8.550 -1.6798 0.4210 -0.2244 + 2942TIP3 H263450 7.495 1.264 8.524 0.0777 0.4107 -1.7385 + 2943TIP3 OH263451 4.617 3.098 14.971 -0.8818 0.2445 -0.4661 + 2943TIP3 H163452 4.571 3.017 14.950 -1.4923 0.9791 -2.1854 + 2943TIP3 H263453 4.703 3.089 14.928 -0.6616 0.2036 -0.0200 + 2944TIP3 OH263454 8.336 5.084 8.031 0.0902 -0.6907 0.0063 + 2944TIP3 H163455 8.309 5.071 7.940 1.4073 0.8372 -0.6575 + 2944TIP3 H263456 8.413 5.027 8.041 1.1257 0.5786 -0.4772 + 2945TIP3 OH263457 6.954 8.063 14.153 0.4129 -0.2910 0.4216 + 2945TIP3 H163458 6.962 8.113 14.072 -0.0876 -0.4033 0.3061 + 2945TIP3 H263459 6.985 7.975 14.130 3.0632 0.3849 1.0662 + 2946TIP3 OH263460 3.988 5.732 11.544 -0.4719 0.3057 0.7812 + 2946TIP3 H163461 3.951 5.816 11.515 -0.6791 0.1058 0.4454 + 2946TIP3 H263462 4.027 5.750 11.629 -3.0666 0.1078 2.1134 + 2947TIP3 OH263463 7.733 7.631 9.321 -0.2091 0.0632 0.2951 + 2947TIP3 H163464 7.813 7.652 9.274 -0.1655 0.6734 0.6328 + 2947TIP3 H263465 7.665 7.681 9.277 -0.2045 0.4712 0.7406 + 2948TIP3 OH263466 10.352 9.128 13.770 -0.0039 0.5937 0.0319 + 2948TIP3 H163467 10.382 9.155 13.857 0.4834 -0.0953 0.0847 + 2948TIP3 H263468 10.257 9.115 13.780 0.2729 -1.0363 0.8965 + 2949TIP3 OH263469 1.135 0.729 14.073 0.6688 0.0280 -0.0769 + 2949TIP3 H163470 1.218 0.702 14.113 0.6285 -1.1919 -0.7489 + 2949TIP3 H263471 1.087 0.646 14.061 -0.4110 0.6549 -0.2203 + 2950TIP3 OH263472 9.676 11.001 8.346 -0.1644 -0.1277 -0.1841 + 2950TIP3 H163473 9.684 11.016 8.441 -1.8615 -0.9713 0.1347 + 2950TIP3 H263474 9.582 10.993 8.332 -0.0125 1.0218 -2.1411 + 2951TIP3 OH263475 1.199 5.589 12.101 0.1238 0.4958 -0.1712 + 2951TIP3 H163476 1.154 5.546 12.029 1.3351 1.0915 -1.3410 + 2951TIP3 H263477 1.272 5.531 12.122 0.2529 0.7167 0.0023 + 2952TIP3 OH263478 7.299 1.488 7.836 0.1214 0.3018 -0.2854 + 2952TIP3 H163479 7.314 1.565 7.782 -0.7750 1.4713 1.0465 + 2952TIP3 H263480 7.229 1.440 7.792 1.7023 -0.6259 -1.9359 + 2953TIP3 OH263481 3.592 9.538 13.556 -0.4662 0.4327 0.1089 + 2953TIP3 H163482 3.683 9.524 13.582 -0.4834 0.8881 0.4214 + 2953TIP3 H263483 3.595 9.542 13.460 0.0196 1.5863 0.1560 + 2954TIP3 OH263484 9.367 4.748 13.511 -0.4737 -0.0086 -0.3722 + 2954TIP3 H163485 9.327 4.730 13.426 0.7342 1.0121 -1.2061 + 2954TIP3 H263486 9.460 4.727 13.498 -0.5506 -1.5492 1.2598 + 2955TIP3 OH263487 0.520 5.834 12.125 -0.0720 0.3976 -0.0297 + 2955TIP3 H163488 0.514 5.752 12.173 -0.9714 0.2606 -0.3640 + 2955TIP3 H263489 0.610 5.837 12.093 1.2188 1.4240 3.2568 + 2956TIP3 OH263490 2.750 3.178 12.744 -0.3856 -0.0434 0.1636 + 2956TIP3 H163491 2.685 3.199 12.677 0.1340 -0.0027 -0.3403 + 2956TIP3 H263492 2.824 3.142 12.694 0.2591 0.5891 0.6515 + 2957TIP3 OH263493 10.614 2.756 7.928 0.4449 -0.0037 0.4252 + 2957TIP3 H163494 10.604 2.849 7.950 2.1109 0.2027 0.4716 + 2957TIP3 H263495 10.564 2.710 7.995 -2.9726 0.8753 -1.3069 + 2958TIP3 OH263496 11.374 8.189 8.506 -0.5480 0.3606 0.0175 + 2958TIP3 H163497 11.438 8.125 8.539 -0.8309 -0.3519 -0.7830 + 2958TIP3 H263498 11.295 8.171 8.557 -1.8534 -2.5733 -2.6978 + 2959TIP3 OH263499 6.200 5.339 7.833 0.1737 -0.2490 -0.2895 + 2959TIP3 H163500 6.294 5.321 7.828 0.3096 0.4689 -0.4190 + 2959TIP3 H263501 6.168 5.280 7.901 0.9301 0.3417 0.5992 + 2960TIP3 OH263502 8.876 2.361 8.197 -1.3338 -0.3204 0.0990 + 2960TIP3 H163503 8.884 2.269 8.172 1.7245 -0.2207 0.3896 + 2960TIP3 H263504 8.872 2.361 8.292 0.7050 -0.1529 0.2381 + 2961TIP3 OH263505 0.888 3.158 10.029 -0.0540 -0.1223 -0.1673 + 2961TIP3 H163506 0.868 3.121 10.114 0.2668 0.4671 0.1715 + 2961TIP3 H263507 0.978 3.132 10.012 -0.4505 -1.1457 -0.8233 + 2962TIP3 OH263508 8.823 5.552 10.798 -0.4148 -0.0562 0.2555 + 2962TIP3 H163509 8.839 5.466 10.759 -0.2229 -0.5568 1.3887 + 2962TIP3 H263510 8.904 5.574 10.842 -0.9534 0.0127 1.2397 + 2963TIP3 OH263511 5.892 0.806 12.008 -0.0256 -0.5523 -0.2179 + 2963TIP3 H163512 5.924 0.796 11.918 0.1158 -0.4652 -0.1782 + 2963TIP3 H263513 5.879 0.901 12.018 -1.6909 -0.7101 -0.7012 + 2964TIP3 OH263514 9.892 6.561 8.972 -0.2486 0.0216 0.3222 + 2964TIP3 H163515 9.945 6.639 8.958 0.2591 -0.4247 -0.3398 + 2964TIP3 H263516 9.838 6.581 9.048 1.8891 -0.0009 1.9559 + 2965TIP3 OH263517 3.589 5.460 10.385 0.3715 0.5907 0.0714 + 2965TIP3 H163518 3.540 5.454 10.303 -1.6250 0.9319 1.1746 + 2965TIP3 H263519 3.666 5.405 10.371 -0.7426 -0.6667 -1.4570 + 2966TIP3 OH263520 2.978 5.034 9.020 0.2773 0.1120 0.0367 + 2966TIP3 H163521 2.911 5.058 8.956 0.4492 0.5716 0.0228 + 2966TIP3 H263522 2.940 5.058 9.105 0.9991 1.8312 -0.0674 + 2967TIP3 OH263523 4.637 6.249 8.544 0.5049 -0.1426 -0.4637 + 2967TIP3 H163524 4.629 6.189 8.619 0.6771 -1.1003 -1.1837 + 2967TIP3 H263525 4.645 6.336 8.583 -1.9761 -0.3002 0.5676 + 2968TIP3 OH263526 3.795 1.506 8.567 0.0074 -0.2549 -0.2839 + 2968TIP3 H163527 3.713 1.458 8.565 -1.9003 2.5997 2.1160 + 2968TIP3 H263528 3.799 1.549 8.481 -1.7783 0.6628 0.0488 + 2969TIP3 OH263529 0.727 2.544 7.246 0.3864 0.3733 0.5119 + 2969TIP3 H163530 0.777 2.622 7.270 0.1644 0.1623 1.7267 + 2969TIP3 H263531 0.710 2.554 7.152 3.3315 0.0922 -0.1492 + 2970TIP3 OH263532 1.077 5.782 8.258 0.7276 -0.5301 0.0030 + 2970TIP3 H163533 1.023 5.829 8.194 1.5088 0.3878 -0.0111 + 2970TIP3 H263534 1.014 5.731 8.309 -0.0160 -0.4646 -0.8128 + 2971TIP3 OH263535 0.594 6.732 11.991 -0.4545 -0.8950 -0.0406 + 2971TIP3 H163536 0.570 6.642 12.010 1.0469 -1.3044 0.0518 + 2971TIP3 H263537 0.580 6.742 11.897 1.0950 -1.8276 -0.4122 + 2972TIP3 OH263538 0.019 7.035 11.708 0.3958 -0.1496 0.2903 + 2972TIP3 H163539 0.026 7.057 11.801 -2.0978 -0.3827 0.6220 + 2972TIP3 H263540 0.076 6.959 11.697 -0.4224 -1.0750 2.0325 + 2973TIP3 OH263541 6.085 1.512 8.513 0.0518 0.5556 -0.5585 + 2973TIP3 H163542 6.154 1.524 8.578 -0.2165 -0.9937 0.0667 + 2973TIP3 H263543 6.005 1.539 8.557 0.0834 1.0954 -0.8282 + 2974TIP3 OH263544 7.303 10.834 10.218 0.5613 -0.7363 0.3292 + 2974TIP3 H163545 7.326 10.756 10.269 -0.1476 -0.5542 0.9275 + 2974TIP3 H263546 7.209 10.827 10.204 0.8215 -1.0877 -1.4705 + 2975TIP3 OH263547 9.371 2.793 8.034 -0.3200 0.4125 -0.7870 + 2975TIP3 H163548 9.411 2.749 7.960 1.0757 1.0150 -0.4317 + 2975TIP3 H263549 9.432 2.778 8.107 -2.0568 -0.8759 0.4828 + 2976TIP3 OH263550 2.501 1.675 13.989 -0.2790 0.4622 -0.5492 + 2976TIP3 H163551 2.503 1.768 13.968 -1.3826 0.3546 -1.2451 + 2976TIP3 H263552 2.552 1.634 13.919 -0.0555 0.5084 -0.4157 + 2977TIP3 OH263553 6.808 4.161 12.604 -0.0960 0.1890 -0.9405 + 2977TIP3 H163554 6.837 4.072 12.625 -0.2120 0.2857 -0.3554 + 2977TIP3 H263555 6.714 4.160 12.622 -0.0231 0.5469 -0.5111 + 2978TIP3 OH263556 11.047 7.646 14.612 -0.9690 0.3531 0.0860 + 2978TIP3 H163557 11.103 7.649 14.690 -1.1109 -0.9744 0.2779 + 2978TIP3 H263558 11.099 7.687 14.544 0.7268 -1.6959 0.0216 + 2979TIP3 OH263559 10.453 0.775 10.438 -0.3810 0.0708 -0.0637 + 2979TIP3 H163560 10.460 0.868 10.416 0.7283 -0.0617 -0.2977 + 2979TIP3 H263561 10.543 0.743 10.440 -0.7120 -0.8715 0.6145 + 2980TIP3 OH263562 0.258 6.537 7.409 -0.2296 -0.2511 -0.6764 + 2980TIP3 H163563 0.174 6.531 7.363 -0.6176 -0.7806 0.0695 + 2980TIP3 H263564 0.317 6.480 7.361 -0.7543 -1.1619 -0.2698 + 2981TIP3 OH263565 2.312 8.551 12.285 0.0214 -0.2682 0.5503 + 2981TIP3 H163566 2.304 8.559 12.189 1.8111 -0.5195 0.3507 + 2981TIP3 H263567 2.320 8.641 12.316 0.4600 -0.2365 0.3516 + 2982TIP3 OH263568 2.219 5.414 13.512 -0.5220 0.0606 0.3301 + 2982TIP3 H163569 2.192 5.343 13.571 1.8976 -0.8821 0.4410 + 2982TIP3 H263570 2.215 5.375 13.425 0.0241 0.0235 0.3151 + 2983TIP3 OH263571 11.185 1.180 11.189 -0.0705 -0.2136 -0.1652 + 2983TIP3 H163572 11.111 1.133 11.152 0.8547 -0.0807 -2.2821 + 2983TIP3 H263573 11.225 1.118 11.250 -0.2378 -1.3307 -1.1608 + 2984TIP3 OH263574 3.344 4.621 10.386 -0.2060 0.4719 -0.6447 + 2984TIP3 H163575 3.421 4.564 10.385 -0.5467 0.0032 -1.5739 + 2984TIP3 H263576 3.341 4.658 10.297 -0.3604 1.4420 -0.2430 + 2985TIP3 OH263577 11.045 4.436 9.554 -0.1963 0.1158 -0.1221 + 2985TIP3 H163578 11.008 4.511 9.600 2.1413 1.2717 0.0657 + 2985TIP3 H263579 11.126 4.470 9.516 -0.2674 -1.7260 -2.1048 + 2986TIP3 OH263580 9.150 2.780 9.639 -0.4951 0.3315 0.4287 + 2986TIP3 H163581 9.235 2.742 9.661 0.2069 1.4865 -0.1941 + 2986TIP3 H263582 9.088 2.735 9.696 0.9411 1.7536 3.3205 + 2987TIP3 OH263583 10.817 8.366 11.276 -0.0137 -0.0397 -0.1018 + 2987TIP3 H163584 10.827 8.359 11.181 1.5872 -0.4519 0.0707 + 2987TIP3 H263585 10.880 8.303 11.311 -0.1970 0.4976 1.2440 + 2988TIP3 OH263586 7.811 7.739 10.113 0.3922 -0.3231 -0.1870 + 2988TIP3 H163587 7.735 7.686 10.090 -0.2783 1.0503 -1.2692 + 2988TIP3 H263588 7.830 7.715 10.203 -0.7565 -1.3515 -0.1869 + 2989TIP3 OH263589 2.866 7.828 8.709 0.3659 -0.0603 -0.4507 + 2989TIP3 H163590 2.928 7.899 8.688 2.1988 -1.2876 0.5065 + 2989TIP3 H263591 2.883 7.761 8.642 -0.0220 -0.3733 -0.2370 + 2990TIP3 OH263592 10.532 2.435 9.129 -0.5465 1.0980 0.0829 + 2990TIP3 H163593 10.595 2.381 9.081 0.3155 1.8399 0.3373 + 2990TIP3 H263594 10.448 2.416 9.089 -0.3710 -0.8244 0.4950 + 2991TIP3 OH263595 6.813 2.037 12.409 -0.0980 0.5412 -0.0013 + 2991TIP3 H163596 6.803 2.084 12.326 1.9450 1.2327 0.0965 + 2991TIP3 H263597 6.763 1.956 12.396 0.8873 0.2063 -2.2642 + 2992TIP3 OH263598 10.039 4.218 12.208 -0.0599 0.2598 -0.0240 + 2992TIP3 H163599 9.973 4.285 12.226 0.8504 0.9257 0.9471 + 2992TIP3 H263600 10.118 4.250 12.251 0.8291 -0.6695 -0.9005 + 2993TIP3 OH263601 8.954 9.855 9.567 0.2387 -0.1608 0.0949 + 2993TIP3 H163602 8.978 9.946 9.551 -1.7453 0.5604 0.9224 + 2993TIP3 H263603 8.954 9.815 9.480 -0.3135 1.0208 -0.4704 + 2994TIP3 OH263604 8.642 9.421 8.335 0.1021 0.2626 0.0741 + 2994TIP3 H163605 8.596 9.431 8.252 -1.6981 0.1449 1.0158 + 2994TIP3 H263606 8.719 9.368 8.313 -0.0658 0.6507 -1.5929 + 2995TIP3 OH263607 7.089 6.508 8.343 0.0351 0.0061 0.1947 + 2995TIP3 H163608 7.156 6.518 8.276 -0.2275 -1.9552 -0.4135 + 2995TIP3 H263609 7.008 6.537 8.301 0.0358 -0.2769 -0.0007 + 2996TIP3 OH263610 0.233 11.011 8.278 0.5966 -0.4263 0.2969 + 2996TIP3 H163611 0.215 10.959 8.356 -2.5208 1.4729 1.0140 + 2996TIP3 H263612 0.167 10.983 8.214 -0.7407 1.9668 0.4798 + 2997TIP3 OH263613 2.797 0.428 9.126 -0.1865 -0.3132 0.0731 + 2997TIP3 H163614 2.757 0.447 9.041 -1.4031 0.0755 0.7113 + 2997TIP3 H263615 2.853 0.351 9.110 -1.5517 -1.1628 -0.7652 + 2998TIP3 OH263616 7.522 0.138 7.629 0.4132 -0.2207 0.0034 + 2998TIP3 H163617 7.600 0.146 7.684 0.7441 -0.1331 -0.4706 + 2998TIP3 H263618 7.555 0.098 7.548 0.2862 1.4201 -0.8871 + 2999TIP3 OH263619 9.769 3.690 11.636 -0.3216 -0.9736 -0.4924 + 2999TIP3 H163620 9.813 3.629 11.695 -1.4502 -2.1316 -0.8038 + 2999TIP3 H263621 9.800 3.666 11.549 0.7704 0.2529 -0.4869 + 3000TIP3 OH263622 7.402 5.112 15.487 -0.2007 -0.1443 0.0743 + 3000TIP3 H163623 7.362 5.027 15.507 -1.2020 0.2399 -0.2428 + 3000TIP3 H263624 7.374 5.169 15.559 1.2702 -0.2996 0.8166 + 3001TIP3 OH263625 4.369 10.531 9.620 0.3784 -0.0108 -0.0908 + 3001TIP3 H163626 4.293 10.511 9.564 0.6396 -1.2399 -0.0365 + 3001TIP3 H263627 4.437 10.558 9.558 0.1390 0.3386 -0.2065 + 3002TIP3 OH263628 6.073 5.697 14.679 -0.0404 -0.1580 0.0017 + 3002TIP3 H163629 5.997 5.742 14.642 1.5982 2.2500 -0.7085 + 3002TIP3 H263630 6.095 5.629 14.615 -1.0379 -0.2781 -0.2163 + 3003TIP3 OH263631 2.536 4.008 10.833 -0.6509 0.2750 -0.3504 + 3003TIP3 H163632 2.546 4.075 10.901 -1.0517 -0.1955 0.1775 + 3003TIP3 H263633 2.442 3.991 10.830 -0.5926 0.0020 -0.7512 + 3004TIP3 OH263634 11.384 4.370 9.553 0.0192 0.1404 0.1027 + 3004TIP3 H163635 11.463 4.414 9.587 -0.5194 1.7133 -0.6008 + 3004TIP3 H263636 11.353 4.427 9.483 -0.1565 -1.9209 -1.5673 + 3005TIP3 OH263637 2.692 10.731 8.672 0.3842 -0.0157 -0.2722 + 3005TIP3 H163638 2.754 10.728 8.745 0.2203 -1.1021 -0.1661 + 3005TIP3 H263639 2.734 10.682 8.602 -0.9448 -2.0772 0.2927 + 3006TIP3 OH263640 3.125 0.976 10.149 0.4532 -0.5412 0.6786 + 3006TIP3 H163641 3.062 0.991 10.078 -0.5811 0.4919 1.7669 + 3006TIP3 H263642 3.211 0.983 10.106 -0.1433 0.0201 -0.4898 + 3007TIP3 OH263643 9.368 0.310 12.226 -0.5810 -0.8028 0.1178 + 3007TIP3 H163644 9.458 0.308 12.257 -0.4638 -2.6526 -0.1847 + 3007TIP3 H263645 9.333 0.224 12.251 -2.1256 -0.2903 -0.1651 + 3008TIP3 OH263646 10.559 3.692 7.206 -0.1979 0.0515 0.1582 + 3008TIP3 H163647 10.489 3.635 7.172 -1.1464 1.0083 0.4347 + 3008TIP3 H263648 10.512 3.769 7.240 1.0231 0.8126 0.1639 + 3009TIP3 OH263649 5.006 8.109 14.107 0.3901 -0.0123 -0.4919 + 3009TIP3 H163650 5.008 8.014 14.096 0.3869 0.2431 -3.1587 + 3009TIP3 H263651 5.094 8.138 14.084 -0.2493 0.8169 -2.0050 + 3010TIP3 OH263652 9.361 0.414 11.977 -0.6656 -0.3728 -0.2887 + 3010TIP3 H163653 9.276 0.393 11.940 -1.1538 0.1764 0.4937 + 3010TIP3 H263654 9.355 0.388 12.069 0.1484 -0.6926 -0.3123 + 3011TIP3 OH263655 7.024 4.881 8.449 -0.5609 -0.1309 0.6331 + 3011TIP3 H163656 7.029 4.839 8.534 0.1162 -1.4617 -0.0374 + 3011TIP3 H263657 7.057 4.816 8.387 1.3827 1.6275 -0.3539 + 3012TIP3 OH263658 9.204 11.527 8.349 0.3257 -0.2337 0.4039 + 3012TIP3 H163659 9.147 11.450 8.339 1.9776 -1.6589 1.3627 + 3012TIP3 H263660 9.148 11.593 8.389 -0.7696 -1.4636 0.9747 + 3013TIP3 OH263661 7.459 2.276 9.628 -0.2447 -0.0363 0.0663 + 3013TIP3 H163662 7.458 2.185 9.658 -2.4701 0.4513 1.7617 + 3013TIP3 H263663 7.502 2.324 9.699 -1.2372 0.5173 0.3068 + 3014TIP3 OH263664 10.547 2.808 12.380 -0.2195 -0.7485 0.1751 + 3014TIP3 H163665 10.610 2.761 12.325 1.6868 2.1437 -0.3057 + 3014TIP3 H263666 10.495 2.859 12.318 -1.4089 -1.1748 0.7815 + 3015TIP3 OH263667 0.914 6.817 13.224 0.3086 0.3444 -0.4584 + 3015TIP3 H163668 0.857 6.759 13.274 1.0483 0.0045 0.0199 + 3015TIP3 H263669 1.003 6.793 13.252 0.6661 1.1595 -0.8489 + 3016TIP3 OH263670 10.910 4.401 13.488 -0.5862 -0.5569 0.2810 + 3016TIP3 H163671 10.944 4.418 13.400 0.2770 0.9865 0.8751 + 3016TIP3 H263672 10.815 4.402 13.477 -0.4902 -0.9456 -0.7201 + 3017TIP3 OH263673 11.535 2.445 11.381 0.3953 0.3057 0.1428 + 3017TIP3 H163674 11.505 2.464 11.292 -3.6854 -1.5777 0.8598 + 3017TIP3 H263675 11.525 2.527 11.428 1.0184 0.9173 -0.7730 + 3018TIP3 OH263676 3.994 9.664 12.102 0.2563 -0.0108 -0.1767 + 3018TIP3 H163677 4.016 9.627 12.188 0.1378 2.0573 0.8085 + 3018TIP3 H263678 3.977 9.588 12.047 3.1597 -1.5112 0.8230 + 3019TIP3 OH263679 4.680 2.713 9.123 -0.0516 -0.1346 -0.5254 + 3019TIP3 H163680 4.773 2.734 9.112 0.2197 -0.3172 1.1134 + 3019TIP3 H263681 4.656 2.759 9.203 -0.7850 -1.9079 0.3069 + 3020TIP3 OH263682 1.449 3.076 14.511 -0.0350 0.3485 0.8119 + 3020TIP3 H163683 1.429 2.993 14.555 -0.2245 -0.4859 -0.7912 + 3020TIP3 H263684 1.536 3.100 14.542 0.8087 -1.4189 -0.0952 + 3021TIP3 OH263685 10.284 4.976 9.649 0.8620 0.1364 -0.0960 + 3021TIP3 H163686 10.326 4.905 9.600 -0.4492 -0.5663 -0.2291 + 3021TIP3 H263687 10.271 4.939 9.737 -1.5058 -0.5292 -0.6455 + 3022TIP3 OH263688 3.706 8.133 13.042 -0.1542 0.1960 -0.3996 + 3022TIP3 H163689 3.623 8.085 13.035 0.1154 -0.1890 -1.1008 + 3022TIP3 H263690 3.680 8.225 13.046 -0.6201 0.0787 -0.6440 + 3023TIP3 OH263691 6.944 0.093 8.574 -0.5387 -0.0343 -0.3165 + 3023TIP3 H163692 6.890 0.031 8.623 1.2050 -0.7468 0.8044 + 3023TIP3 H263693 6.980 0.041 8.501 1.1775 -0.4948 0.8056 + 3024TIP3 OH263694 7.492 10.899 7.496 0.2063 -0.3120 -0.0685 + 3024TIP3 H163695 7.502 10.825 7.436 -0.6054 -0.1606 -0.4175 + 3024TIP3 H263696 7.401 10.928 7.482 0.5490 0.8268 -0.0445 + 3025TIP3 OH263697 10.347 5.585 8.742 -0.5273 -0.4093 -0.0014 + 3025TIP3 H163698 10.364 5.571 8.835 2.0235 1.8051 -0.0373 + 3025TIP3 H263699 10.357 5.679 8.730 -0.4836 -0.6937 -2.6043 + 3026TIP3 OH263700 10.647 9.142 11.233 0.0676 0.1718 -0.2380 + 3026TIP3 H163701 10.552 9.150 11.226 -0.1448 -0.5999 1.3258 + 3026TIP3 H263702 10.663 9.050 11.253 1.0522 0.5263 0.7228 + 3027TIP3 OH263703 0.922 2.112 8.712 -0.0111 -0.4248 0.2851 + 3027TIP3 H163704 0.890 2.125 8.622 0.7170 -1.0137 -0.0665 + 3027TIP3 H263705 0.878 2.181 8.763 1.9757 2.0304 -1.0942 + 3028TIP3 OH263706 0.438 7.624 7.368 0.7878 0.0493 0.1475 + 3028TIP3 H163707 0.379 7.585 7.303 0.0791 0.0504 0.7695 + 3028TIP3 H263708 0.384 7.631 7.447 1.5107 0.4357 0.6130 + 3029TIP3 OH263709 6.884 0.538 8.205 0.0006 0.5797 0.5754 + 3029TIP3 H163710 6.835 0.494 8.275 -0.1999 -1.1831 -0.5904 + 3029TIP3 H263711 6.906 0.623 8.241 -3.5305 1.3327 1.3499 + 3030TIP3 OH263712 3.480 6.604 12.330 0.5331 -0.2507 -0.3117 + 3030TIP3 H163713 3.402 6.652 12.358 0.5811 0.5854 -1.5058 + 3030TIP3 H263714 3.461 6.580 12.239 1.4882 -0.4112 -0.4722 + 3031TIP3 OH263715 3.970 5.059 9.891 0.0635 -0.6957 -0.0541 + 3031TIP3 H163716 4.061 5.036 9.874 0.2194 -2.2475 2.4568 + 3031TIP3 H263717 3.919 4.999 9.837 0.5041 -0.2184 -1.0189 + 3032TIP3 OH263718 9.952 0.766 8.022 -1.0447 0.3585 0.1825 + 3032TIP3 H163719 10.006 0.747 8.099 1.1552 2.3673 -0.7175 + 3032TIP3 H263720 9.886 0.828 8.053 0.1129 1.5164 0.4144 + 3033TIP3 OH263721 1.300 2.601 12.232 0.0306 -0.1961 0.1742 + 3033TIP3 H163722 1.364 2.530 12.217 -0.7300 -0.7342 -0.6135 + 3033TIP3 H263723 1.221 2.571 12.189 -0.9175 0.2588 1.5369 + 3034TIP3 OH263724 0.141 0.652 11.886 0.1145 0.3803 -0.2251 + 3034TIP3 H163725 0.066 0.624 11.938 1.3043 -0.5798 1.0534 + 3034TIP3 H263726 0.173 0.572 11.845 0.6832 0.7065 -0.4333 + 3035TIP3 OH263727 9.514 0.363 11.061 -0.2449 0.2190 -0.0693 + 3035TIP3 H163728 9.519 0.435 11.125 4.4340 -1.0033 1.3448 + 3035TIP3 H263729 9.551 0.400 10.981 -0.5586 0.1076 -0.2696 + 3036TIP3 OH263730 6.929 2.122 10.200 -0.4590 -0.1196 0.3669 + 3036TIP3 H163731 6.836 2.111 10.221 -1.0720 -0.1821 -2.1189 + 3036TIP3 H263732 6.971 2.139 10.285 -2.8643 0.8942 1.4401 + 3037TIP3 OH263733 8.439 0.792 11.547 -0.1531 0.3389 -1.0536 + 3037TIP3 H163734 8.430 0.720 11.485 0.0974 0.5791 -1.3711 + 3037TIP3 H263735 8.355 0.794 11.594 -0.0354 -0.3734 -0.8000 + 3038TIP3 OH263736 2.026 0.240 12.805 -0.2173 0.7561 -0.0328 + 3038TIP3 H163737 1.975 0.321 12.804 -0.9588 0.2965 -0.0876 + 3038TIP3 H263738 1.996 0.191 12.729 0.6099 0.6530 -0.3072 + 3039TIP3 OH263739 10.790 10.337 8.746 0.0834 0.0495 -0.2261 + 3039TIP3 H163740 10.831 10.282 8.813 0.4694 0.7980 0.1610 + 3039TIP3 H263741 10.796 10.426 8.780 2.1015 0.7363 -2.0722 + 3040TIP3 OH263742 5.391 2.835 9.885 -0.3750 0.6472 -0.1856 + 3040TIP3 H163743 5.370 2.745 9.859 -0.2531 0.4642 0.3295 + 3040TIP3 H263744 5.451 2.825 9.959 0.3556 1.1561 -0.6981 + 3041TIP3 OH263745 9.306 4.385 13.025 -0.2698 -0.2526 0.0275 + 3041TIP3 H163746 9.271 4.434 12.950 -0.0646 -2.1778 -1.4262 + 3041TIP3 H263747 9.251 4.307 13.030 -2.1055 1.0804 3.7574 + 3042TIP3 OH263748 1.910 8.827 9.696 -0.6537 0.0446 0.1649 + 3042TIP3 H163749 1.912 8.780 9.780 1.1412 -0.2384 -0.0025 + 3042TIP3 H263750 1.947 8.765 9.633 1.6548 1.5619 -0.0908 + 3043TIP3 OH263751 11.556 7.733 7.923 0.0818 0.1896 0.5883 + 3043TIP3 H163752 11.478 7.678 7.930 0.1492 -0.4446 -2.1501 + 3043TIP3 H263753 11.522 7.822 7.924 -0.6951 -0.0731 -0.3686 + 3044TIP3 OH263754 1.071 4.342 7.185 -0.2639 -0.3173 -0.1816 + 3044TIP3 H163755 1.119 4.348 7.102 0.1720 1.3735 0.1442 + 3044TIP3 H263756 1.131 4.379 7.250 -1.4178 0.4364 0.4900 + 3045TIP3 OH263757 7.788 8.660 13.995 -0.0649 0.2979 0.1642 + 3045TIP3 H163758 7.848 8.726 14.028 0.5365 0.2510 -0.8115 + 3045TIP3 H263759 7.829 8.576 14.018 -1.0291 0.2183 1.7759 + 3046TIP3 OH263760 7.463 0.004 11.499 0.0964 -0.4140 0.0667 + 3046TIP3 H163761 7.476 0.075 11.436 1.3255 -1.6267 -1.1116 + 3046TIP3 H263762 7.383 -0.040 11.470 -0.6781 0.4661 0.8112 + 3047TIP3 OH263763 2.725 8.801 8.486 0.0951 0.6720 -0.0260 + 3047TIP3 H163764 2.718 8.882 8.435 1.2359 0.5322 -0.4389 + 3047TIP3 H263765 2.809 8.809 8.532 -0.9494 0.8377 1.9655 + 3048TIP3 OH263766 10.872 11.191 11.600 0.0190 -0.7276 0.2560 + 3048TIP3 H163767 10.933 11.249 11.555 -1.2876 0.9395 0.5133 + 3048TIP3 H263768 10.817 11.155 11.531 0.0643 -0.7063 0.2098 + 3049TIP3 OH263769 4.379 2.904 9.928 -0.1387 -0.4195 -0.5057 + 3049TIP3 H163770 4.450 2.960 9.960 -0.6815 0.4752 -0.8115 + 3049TIP3 H263771 4.313 2.966 9.895 -0.7617 -1.2475 -0.8509 + 3050TIP3 OH263772 7.832 1.679 8.574 0.1866 -0.2085 0.4468 + 3050TIP3 H163773 7.805 1.662 8.484 0.9177 3.2019 -0.5791 + 3050TIP3 H263774 7.798 1.606 8.624 -3.1417 -0.6066 -2.0948 + 3051TIP3 OH263775 0.797 7.398 13.453 0.2074 0.4209 0.8253 + 3051TIP3 H163776 0.865 7.424 13.391 1.1394 -1.5759 0.9468 + 3051TIP3 H263777 0.728 7.463 13.440 0.9382 0.8622 -1.3259 + 3052TIP3 OH263778 11.071 4.311 7.935 0.2068 0.2655 0.0907 + 3052TIP3 H163779 11.075 4.378 8.003 0.8093 -0.5107 0.8302 + 3052TIP3 H263780 11.050 4.230 7.981 0.8854 -0.3204 -0.6000 + 3053TIP3 OH263781 11.315 3.768 8.179 0.1958 -0.2545 -0.5013 + 3053TIP3 H163782 11.270 3.714 8.244 -0.0201 -0.5207 -0.8714 + 3053TIP3 H263783 11.395 3.719 8.159 0.1832 -0.2506 -0.5614 + 3054TIP3 OH263784 10.687 3.922 8.536 0.0933 0.6991 0.1518 + 3054TIP3 H163785 10.640 3.860 8.592 2.3658 -1.1104 0.2096 + 3054TIP3 H263786 10.646 3.912 8.450 -0.2122 -0.1591 0.3876 + 3055TIP3 OH263787 10.292 10.002 11.721 0.5948 -0.0201 -0.3446 + 3055TIP3 H163788 10.293 10.077 11.660 0.7640 -0.8213 -1.3498 + 3055TIP3 H263789 10.292 10.042 11.808 0.3717 1.1569 -0.8658 + 3056TIP3 OH263790 8.519 2.511 10.312 -0.3377 -0.4875 -0.1925 + 3056TIP3 H163791 8.446 2.451 10.296 1.8962 -3.0249 -2.0041 + 3056TIP3 H263792 8.594 2.469 10.269 2.0150 2.4000 0.7129 + 3057TIP3 OH263793 2.940 0.223 9.031 0.2433 -0.2130 -0.0091 + 3057TIP3 H163794 2.968 0.143 9.076 0.3259 -1.3059 -1.8595 + 3057TIP3 H263795 2.917 0.193 8.943 -1.2751 1.5678 -0.2810 + 3058TIP3 OH263796 5.579 11.056 12.894 0.4615 0.0593 0.3342 + 3058TIP3 H163797 5.637 11.133 12.897 -0.0949 0.4699 0.6248 + 3058TIP3 H263798 5.581 11.029 12.802 1.5669 -0.2856 0.4406 + 3059TIP3 OH263799 10.236 9.296 9.995 0.5788 -0.0457 0.0266 + 3059TIP3 H163800 10.228 9.382 9.954 0.0043 -1.1751 -2.4230 + 3059TIP3 H263801 10.316 9.259 9.958 2.0578 0.1955 2.7361 + 3060TIP3 OH263802 9.314 10.418 7.798 0.1223 0.5160 -0.0627 + 3060TIP3 H163803 9.295 10.386 7.886 0.0209 -1.4289 -0.7425 + 3060TIP3 H263804 9.235 10.396 7.748 1.0969 -0.6182 -1.1649 + 3061TIP3 OH263805 10.920 0.636 10.104 -0.0102 0.6458 -0.3212 + 3061TIP3 H163806 10.938 0.703 10.039 1.6519 1.3667 0.7984 + 3061TIP3 H263807 10.877 0.566 10.055 0.2443 1.5845 -1.9713 + 3062TIP3 OH263808 6.475 8.346 8.207 0.3299 0.8743 0.8027 + 3062TIP3 H163809 6.472 8.432 8.166 -0.5011 0.9298 0.9629 + 3062TIP3 H263810 6.568 8.323 8.208 0.4764 1.3989 -0.0017 + 3063TIP3 OH263811 10.399 11.313 13.730 0.3930 0.5586 -0.4115 + 3063TIP3 H163812 10.478 11.333 13.779 -0.4909 2.6889 0.2477 + 3063TIP3 H263813 10.332 11.295 13.796 0.4893 -2.3396 -0.9579 + 3064TIP3 OH263814 0.765 4.399 9.829 -0.4510 0.0638 -0.2375 + 3064TIP3 H163815 0.756 4.310 9.794 0.3513 -0.7592 1.4772 + 3064TIP3 H263816 0.860 4.412 9.836 -0.5642 0.4084 0.9814 + 3065TIP3 OH263817 8.911 0.651 12.104 -0.0599 0.4120 -0.4534 + 3065TIP3 H163818 8.954 0.692 12.028 0.0222 -0.6890 -1.0198 + 3065TIP3 H263819 8.874 0.570 12.069 -1.3288 0.6275 0.3649 + 3066TIP3 OH263820 6.216 7.279 10.958 0.0819 -0.5203 0.1741 + 3066TIP3 H163821 6.203 7.371 10.935 1.5183 -0.4663 -0.5571 + 3066TIP3 H263822 6.260 7.242 10.881 -0.6917 -1.8847 0.3601 + 3067TIP3 OH263823 8.998 3.976 8.747 -0.4292 0.4057 -0.1841 + 3067TIP3 H163824 9.024 3.961 8.837 0.9617 -0.6131 -0.7149 + 3067TIP3 H263825 8.979 4.070 8.743 4.7727 1.7885 0.0330 + 3068TIP3 OH263826 9.172 1.036 12.396 0.3485 0.4479 0.5900 + 3068TIP3 H163827 9.144 1.126 12.414 2.6996 1.1078 1.2300 + 3068TIP3 H263828 9.140 0.985 12.471 0.9744 1.1945 1.3754 + 3069TIP3 OH263829 1.725 9.899 8.830 -0.2643 0.2466 -0.2180 + 3069TIP3 H163830 1.679 9.977 8.798 0.3225 0.9422 0.5822 + 3069TIP3 H263831 1.660 9.829 8.823 -1.3524 1.1329 0.5436 + 3070TIP3 OH263832 8.450 2.980 12.713 0.3878 -0.3298 0.3351 + 3070TIP3 H163833 8.534 2.938 12.730 -0.2059 -1.9336 -0.4866 + 3070TIP3 H263834 8.438 2.974 12.619 -1.1353 -1.2039 0.5345 + 3071TIP3 OH263835 5.910 0.432 8.278 -0.5091 0.0567 -0.4193 + 3071TIP3 H163836 5.968 0.357 8.263 0.6004 0.9906 -0.9446 + 3071TIP3 H263837 5.871 0.415 8.363 1.0611 -0.2895 0.2687 + 3072TIP3 OH263838 2.508 5.132 8.924 -0.4025 -0.2713 -0.0680 + 3072TIP3 H163839 2.470 5.087 8.849 -0.3206 1.0205 -0.9230 + 3072TIP3 H263840 2.505 5.225 8.900 1.9548 -0.0015 0.4444 + 3073TIP3 OH263841 8.987 6.180 9.911 -0.3698 0.7731 -0.1498 + 3073TIP3 H163842 8.959 6.089 9.900 1.5048 0.0218 0.7623 + 3073TIP3 H263843 9.063 6.188 9.853 -0.1744 1.5803 0.2076 + 3074TIP3 OH263844 8.978 3.489 9.828 -0.1143 0.0815 0.1035 + 3074TIP3 H163845 8.911 3.496 9.897 -2.6743 2.4035 -2.3342 + 3074TIP3 H263846 9.017 3.576 9.825 1.4251 -0.5998 -0.0582 + 3075TIP3 OH263847 11.281 8.260 15.320 0.1870 -0.5243 -0.4663 + 3075TIP3 H163848 11.346 8.208 15.368 -0.0188 0.4857 0.9742 + 3075TIP3 H263849 11.225 8.297 15.388 -1.2717 -0.5093 -1.6227 + 3076TIP3 OH263850 2.928 8.385 13.171 -0.2315 -0.0050 0.0658 + 3076TIP3 H163851 2.888 8.472 13.164 0.7110 0.4003 -0.5571 + 3076TIP3 H263852 3.019 8.399 13.144 0.2909 -0.9268 1.2490 + 3077TIP3 OH263853 8.870 3.429 9.569 -0.1963 0.6314 -0.6368 + 3077TIP3 H163854 8.922 3.411 9.648 -0.6429 -0.7087 -0.6188 + 3077TIP3 H263855 8.796 3.481 9.601 -1.6106 -1.7823 0.3176 + 3078TIP3 OH263856 9.979 9.308 8.270 -0.5580 -0.2893 -0.2136 + 3078TIP3 H163857 9.949 9.335 8.357 -0.6460 -0.0427 -0.3191 + 3078TIP3 H263858 9.977 9.212 8.272 -0.2704 -0.2905 0.1584 + 3079TIP3 OH263859 6.283 9.676 11.713 0.2237 0.2811 0.3380 + 3079TIP3 H163860 6.347 9.662 11.783 -1.6968 0.3168 2.1952 + 3079TIP3 H263861 6.226 9.599 11.718 -0.2208 0.5018 -0.9441 + 3080TIP3 OH263862 10.652 2.112 8.479 -0.0753 -0.0701 0.0560 + 3080TIP3 H163863 10.604 2.140 8.401 -1.2453 -0.7955 0.5018 + 3080TIP3 H263864 10.687 2.194 8.516 -2.4125 0.7216 0.6705 + 3081TIP3 OH263865 11.201 0.430 12.084 -0.0151 0.2773 0.3271 + 3081TIP3 H163866 11.159 0.503 12.039 1.3212 0.1066 -1.3116 + 3081TIP3 H263867 11.210 0.363 12.016 1.0613 -0.4389 1.1467 + 3082TIP3 OH263868 8.351 7.150 10.856 -0.3012 -0.1477 -0.3758 + 3082TIP3 H163869 8.403 7.074 10.879 -0.1583 -0.0056 -0.2204 + 3082TIP3 H263870 8.357 7.156 10.761 -0.3441 -0.3533 -0.3907 + 3083TIP3 OH263871 3.160 7.184 8.407 0.2154 0.2503 -0.3345 + 3083TIP3 H163872 3.203 7.099 8.404 -2.6083 -1.3508 0.4730 + 3083TIP3 H263873 3.129 7.193 8.497 -0.8608 1.3972 -0.7714 + 3084TIP3 OH263874 10.946 5.733 14.583 0.4859 0.0115 0.2036 + 3084TIP3 H163875 10.937 5.638 14.582 -0.7217 0.1123 -0.1137 + 3084TIP3 H263876 11.040 5.748 14.569 0.7019 -1.1231 0.3037 + 3085TIP3 OH263877 3.427 11.528 10.777 0.6037 -0.4283 -0.1112 + 3085TIP3 H163878 3.477 11.492 10.850 -0.9580 -0.2835 1.0918 + 3085TIP3 H263879 3.457 11.619 10.770 -0.0480 -0.0822 1.1720 + 3086TIP3 OH263880 11.295 2.985 7.680 0.1215 -0.4308 -0.6741 + 3086TIP3 H163881 11.308 3.054 7.614 2.9386 1.1315 1.2800 + 3086TIP3 H263882 11.246 3.028 7.750 1.9009 -0.3143 0.5646 + 3087TIP3 OH263883 3.358 6.262 12.388 -0.0990 0.1546 -0.2084 + 3087TIP3 H163884 3.345 6.181 12.437 0.2535 1.2834 1.8705 + 3087TIP3 H263885 3.329 6.331 12.448 -0.9574 1.5606 -2.1406 + 3088TIP3 OH263886 11.026 11.318 8.046 -0.4678 -0.1423 -0.4574 + 3088TIP3 H163887 11.024 11.365 7.963 -1.9149 0.6037 -0.0322 + 3088TIP3 H263888 10.952 11.257 8.042 0.5542 -1.4443 -0.4395 + 3089TIP3 OH263889 2.404 4.886 8.438 0.0944 -0.2575 -0.9219 + 3089TIP3 H163890 2.468 4.878 8.367 1.6111 -0.4810 0.4410 + 3089TIP3 H263891 2.370 4.976 8.429 1.0103 0.0628 -1.3203 + 3090TIP3 OH263892 2.512 8.150 9.943 0.4991 0.4717 -0.7429 + 3090TIP3 H163893 2.557 8.127 10.024 1.5887 -0.1401 -1.5080 + 3090TIP3 H263894 2.457 8.225 9.967 0.6960 0.2142 0.5891 + 3091TIP3 OH263895 10.078 10.765 13.490 -0.2053 0.6321 0.1908 + 3091TIP3 H163896 10.172 10.783 13.493 0.2056 -1.4279 1.3834 + 3091TIP3 H263897 10.049 10.775 13.581 -0.4236 -1.9590 0.4737 + 3092TIP3 OH263898 10.529 4.970 15.056 -0.0275 0.4345 0.5459 + 3092TIP3 H163899 10.444 5.013 15.041 -1.2600 -1.7150 1.0437 + 3092TIP3 H263900 10.521 4.885 15.013 1.8777 0.1544 0.6670 + 3093TIP3 OH263901 4.886 0.158 8.681 -0.0562 0.1098 0.2573 + 3093TIP3 H163902 4.861 0.066 8.671 -0.1622 0.1256 0.3734 + 3093TIP3 H263903 4.871 0.177 8.773 -0.1782 0.2854 0.2019 + 3094TIP3 OH263904 2.365 8.866 8.402 0.0232 -0.1079 0.3472 + 3094TIP3 H163905 2.333 8.775 8.398 -0.5367 0.1049 -0.1533 + 3094TIP3 H263906 2.405 8.881 8.317 -1.3754 0.6393 -0.2120 + 3095TIP3 OH263907 2.992 10.635 8.181 0.0557 -0.4183 0.3338 + 3095TIP3 H163908 2.897 10.647 8.187 0.1887 0.3702 1.2274 + 3095TIP3 H263909 3.004 10.559 8.125 -1.1457 -1.2749 1.1992 + 3096TIP3 OH263910 3.572 7.453 13.713 -0.3635 0.5556 0.0600 + 3096TIP3 H163911 3.481 7.428 13.729 0.2038 -0.4861 1.9154 + 3096TIP3 H263912 3.566 7.527 13.652 -2.4114 0.2652 -0.1625 + 3097TIP3 OH263913 7.913 5.603 9.563 0.7487 -0.0809 -0.1087 + 3097TIP3 H163914 7.820 5.603 9.585 0.9594 0.3899 0.8226 + 3097TIP3 H263915 7.947 5.523 9.603 0.7837 -0.1726 -0.3178 + 3098TIP3 OH263916 11.334 5.986 9.536 0.2485 0.3352 0.0055 + 3098TIP3 H163917 11.309 5.943 9.618 1.4510 0.1304 0.2714 + 3098TIP3 H263918 11.254 6.031 9.508 -0.5361 -0.6213 0.6332 + 3099TIP3 OH263919 3.483 8.076 12.501 -0.3407 -0.1907 -0.4697 + 3099TIP3 H163920 3.426 7.999 12.493 -0.7683 0.1735 -0.9952 + 3099TIP3 H263921 3.425 8.150 12.483 0.0092 0.2755 0.3050 + 3100TIP3 OH263922 7.975 4.814 8.705 -0.0163 0.4030 0.1879 + 3100TIP3 H163923 7.953 4.739 8.649 0.2608 0.3443 0.1602 + 3100TIP3 H263924 7.899 4.823 8.763 -0.5269 0.7707 -0.5245 + 3101TIP3 OH263925 4.428 9.819 9.989 -0.0563 -0.1318 -0.0454 + 3101TIP3 H163926 4.333 9.817 9.975 -0.1839 1.3823 0.3527 + 3101TIP3 H263927 4.444 9.750 10.054 -0.5892 -1.6523 -1.4549 + 3102TIP3 OH263928 3.014 9.441 12.443 -0.1744 0.0741 -0.0935 + 3102TIP3 H163929 2.951 9.512 12.430 -0.9943 -0.4541 0.8349 + 3102TIP3 H263930 2.993 9.378 12.374 1.2713 1.1790 -1.6123 + 3103TIP3 OH263931 0.457 11.244 9.112 0.4512 -0.0737 0.4222 + 3103TIP3 H163932 0.395 11.205 9.050 0.7321 1.3671 -0.8104 + 3103TIP3 H263933 0.471 11.333 9.080 0.3368 0.8723 2.7538 + 3104TIP3 OH263934 6.874 3.571 11.518 0.5590 -0.3000 0.4474 + 3104TIP3 H163935 6.925 3.501 11.478 -0.5046 -1.0211 0.3109 + 3104TIP3 H263936 6.939 3.632 11.554 1.5021 -1.6122 1.0201 + 3105TIP3 OH263937 1.803 11.376 9.521 0.4276 0.1355 0.0907 + 3105TIP3 H163938 1.891 11.366 9.483 0.4346 1.3303 -0.2519 + 3105TIP3 H263939 1.786 11.292 9.563 1.6017 -0.2358 -0.1163 + 3106TIP3 OH263940 7.658 1.442 13.879 -1.0246 0.1502 0.1594 + 3106TIP3 H163941 7.591 1.473 13.818 0.4769 0.0920 -1.5740 + 3106TIP3 H263942 7.702 1.370 13.834 1.4513 1.3797 0.4334 + 3107TIP3 OH263943 3.480 0.891 13.371 -0.2639 -0.0146 -0.1568 + 3107TIP3 H163944 3.498 0.844 13.453 0.8793 -0.5455 -0.6886 + 3107TIP3 H263945 3.490 0.825 13.303 -1.5428 0.3477 -0.7206 + 3108TIP3 OH263946 4.657 5.672 12.092 0.1695 -0.0084 -0.2515 + 3108TIP3 H163947 4.732 5.675 12.151 0.8702 2.6705 -1.1188 + 3108TIP3 H263948 4.695 5.649 12.007 -0.1849 0.1937 -0.4677 + 3109TIP3 OH263949 10.055 0.347 10.068 0.2045 0.2317 0.5335 + 3109TIP3 H163950 10.021 0.414 10.008 -1.3291 1.2620 2.4297 + 3109TIP3 H263951 9.978 0.318 10.117 1.5073 0.1273 2.6407 + 3110TIP3 OH263952 4.814 7.300 10.672 0.3375 0.3281 -0.1422 + 3110TIP3 H163953 4.837 7.242 10.745 -2.3858 -0.7472 -0.0271 + 3110TIP3 H263954 4.850 7.385 10.697 -0.8327 0.1025 2.7088 + 3111TIP3 OH263955 5.922 0.208 7.979 -0.0166 -0.8872 0.1179 + 3111TIP3 H163956 5.854 0.151 7.943 0.8628 -0.4466 -2.3817 + 3111TIP3 H263957 5.989 0.147 8.012 0.0233 -1.3206 -0.7438 + 3112TIP3 OH263958 1.846 5.556 14.211 0.0145 -0.1534 -0.4410 + 3112TIP3 H163959 1.761 5.545 14.170 0.0790 1.3684 -1.0332 + 3112TIP3 H263960 1.859 5.650 14.216 1.0118 -0.3281 1.0180 + 3113TIP3 OH263961 8.953 5.120 8.118 0.1647 0.1316 0.2220 + 3113TIP3 H163962 9.031 5.067 8.103 -0.3311 -0.4749 -0.3058 + 3113TIP3 H263963 8.880 5.062 8.094 -0.3826 1.1567 -0.6718 + 3114TIP3 OH263964 5.128 7.653 9.912 0.1773 0.1047 -0.3589 + 3114TIP3 H163965 5.082 7.601 9.847 -1.1172 1.3878 -0.5089 + 3114TIP3 H263966 5.128 7.598 9.991 -2.1508 0.2732 -0.1801 + 3115TIP3 OH263967 8.119 3.013 8.879 0.6039 0.2765 -0.1311 + 3115TIP3 H163968 8.182 3.062 8.826 2.5034 -0.6972 1.0607 + 3115TIP3 H263969 8.150 3.026 8.969 0.7282 -2.3757 0.2897 + 3116TIP3 OH263970 10.068 0.863 14.036 0.3620 0.7286 -0.1333 + 3116TIP3 H163971 10.121 0.790 14.067 0.6541 0.1405 -1.9123 + 3116TIP3 H263972 10.126 0.913 13.979 -0.5961 0.8023 -1.0857 + 3117TIP3 OH263973 4.449 3.155 14.707 -0.6070 0.2347 -0.6689 + 3117TIP3 H163974 4.356 3.149 14.686 -0.6423 -0.1463 -0.4144 + 3117TIP3 H263975 4.456 3.236 14.759 -0.9403 -0.1762 0.0317 + 3118TIP3 OH263976 6.843 0.896 10.967 0.5004 -0.4408 0.0487 + 3118TIP3 H163977 6.872 0.841 11.040 -2.2797 -0.1086 1.5436 + 3118TIP3 H263978 6.913 0.960 10.956 2.5494 -2.5336 0.1124 + 3119TIP3 OH263979 0.554 0.057 8.057 -0.5034 -0.0503 -0.3719 + 3119TIP3 H163980 0.522 -0.030 8.080 -0.6220 -0.0909 -0.6851 + 3119TIP3 H263981 0.533 0.067 7.964 1.7454 -0.6760 -1.0164 + 3120TIP3 OH263982 9.956 3.034 11.850 0.6348 0.4495 -0.8514 + 3120TIP3 H163983 9.873 3.024 11.897 0.5377 0.8757 -0.9272 + 3120TIP3 H263984 9.937 3.099 11.782 1.5147 1.9729 0.3090 + 3121TIP3 OH263985 7.774 5.626 10.906 0.0410 0.3108 -0.0828 + 3121TIP3 H163986 7.843 5.681 10.869 0.0497 -0.0638 -0.6450 + 3121TIP3 H263987 7.772 5.648 10.999 1.6145 -0.4211 0.1503 + 3122TIP3 OH263988 6.422 5.943 9.611 -0.0411 -0.0831 0.0675 + 3122TIP3 H163989 6.368 5.867 9.632 0.9448 -1.1382 -1.0814 + 3122TIP3 H263990 6.387 5.976 9.529 0.1437 0.1272 0.0715 + 3123TIP3 OH263991 9.666 3.033 11.125 -0.4882 -0.5978 -0.2312 + 3123TIP3 H163992 9.704 2.959 11.078 1.8224 0.5873 -0.3237 + 3123TIP3 H263993 9.641 3.095 11.056 4.9866 2.1687 -0.2155 + 3124TIP3 OH263994 6.767 3.813 9.620 -0.1302 0.3387 0.0648 + 3124TIP3 H163995 6.753 3.905 9.645 0.5054 0.8259 -1.2887 + 3124TIP3 H263996 6.708 3.799 9.546 -0.6642 -0.5355 0.6422 + 3125TIP3 OH263997 9.781 10.160 8.842 0.0075 0.6385 -0.1845 + 3125TIP3 H163998 9.702 10.206 8.871 -0.1470 0.3719 -0.1795 + 3125TIP3 H263999 9.755 10.068 8.837 0.7127 0.3365 1.2240 + 3126TIP3 OH264000 5.893 0.970 9.208 -0.6801 0.3755 0.1465 + 3126TIP3 H164001 5.931 1.054 9.183 0.6650 -0.7482 -1.7521 + 3126TIP3 H264002 5.846 0.989 9.290 1.5835 2.4382 1.0789 + 3127TIP3 OH264003 8.437 6.522 12.224 0.0168 0.0371 0.0613 + 3127TIP3 H164004 8.358 6.559 12.263 0.3637 0.6836 0.1652 + 3127TIP3 H264005 8.415 6.430 12.207 0.0339 -0.4409 2.3240 + 3128TIP3 OH264006 8.793 4.646 11.259 0.3824 -0.5304 0.2078 + 3128TIP3 H164007 8.731 4.586 11.300 -1.7116 -0.0244 -1.9290 + 3128TIP3 H264008 8.789 4.725 11.312 -1.6707 -0.1476 -0.4172 + 3129TIP3 OH264009 7.979 5.644 15.110 -0.1272 -0.1955 0.3893 + 3129TIP3 H164010 8.013 5.717 15.162 -0.4217 1.4727 -1.6519 + 3129TIP3 H264011 7.886 5.663 15.098 -0.6047 -1.8040 1.1763 + 3130TIP3 OH264012 3.973 2.818 13.420 -0.4576 0.9896 0.3193 + 3130TIP3 H164013 3.975 2.723 13.427 -2.0376 0.9378 0.4532 + 3130TIP3 H264014 3.958 2.849 13.509 0.0873 1.3770 0.2824 + 3131TIP3 OH264015 10.349 10.808 12.449 0.2801 -0.0762 0.1000 + 3131TIP3 H164016 10.436 10.845 12.459 -0.0027 0.6342 -0.0016 + 3131TIP3 H264017 10.290 10.876 12.481 -0.2571 -0.4283 -0.1180 + 3132TIP3 OH264018 0.289 4.282 10.118 -0.1420 -0.0272 0.1886 + 3132TIP3 H164019 0.307 4.215 10.052 2.1319 0.1951 0.5019 + 3132TIP3 H264020 0.288 4.364 10.069 2.4288 0.2365 0.4673 + 3133TIP3 OH264021 8.691 9.716 6.958 -0.5254 -0.0512 -0.3096 + 3133TIP3 H164022 8.615 9.746 7.008 0.0520 1.7649 -0.4287 + 3133TIP3 H264023 8.694 9.622 6.973 -1.1097 0.2378 2.0553 + 3134TIP3 OH264024 10.041 0.897 9.444 -0.4211 0.0602 -0.5807 + 3134TIP3 H164025 10.076 0.986 9.446 1.7444 -0.7488 -0.2376 + 3134TIP3 H264026 10.087 0.850 9.513 -1.7305 -1.2821 -0.5510 + 3135TIP3 OH264027 9.420 11.157 12.722 0.3436 -0.2940 -0.5808 + 3135TIP3 H164028 9.515 11.173 12.724 0.4009 -0.4024 2.3618 + 3135TIP3 H264029 9.381 11.244 12.737 0.2168 -0.7432 2.3452 + 3136TIP3 OH264030 6.350 10.704 8.355 0.4129 0.1660 0.8043 + 3136TIP3 H164031 6.307 10.746 8.430 -0.2996 -0.9775 1.0621 + 3136TIP3 H264032 6.444 10.714 8.373 0.2566 0.7664 1.3482 + 3137TIP3 OH264033 11.327 2.967 10.154 0.1351 -0.1814 -0.7242 + 3137TIP3 H164034 11.317 2.873 10.166 0.9223 -0.0936 0.9215 + 3137TIP3 H264035 11.325 2.980 10.059 -0.6389 -1.7615 -0.9485 + 3138TIP3 OH264036 0.620 4.425 9.538 -0.7411 -0.6305 -0.3141 + 3138TIP3 H164037 0.682 4.395 9.471 -0.5683 -1.3555 0.1653 + 3138TIP3 H264038 0.666 4.497 9.581 -1.6109 1.1918 -2.2274 + 3139TIP3 OH264039 10.904 5.039 8.740 -0.6882 0.0068 -0.6022 + 3139TIP3 H164040 10.944 4.953 8.756 2.9997 0.9749 -3.1495 + 3139TIP3 H264041 10.827 5.020 8.687 1.0527 -1.7982 -2.7079 + 3140TIP3 OH264042 7.442 1.728 8.835 0.2059 0.5815 -0.6496 + 3140TIP3 H164043 7.410 1.739 8.924 -1.3747 0.3341 -1.1644 + 3140TIP3 H264044 7.458 1.634 8.826 1.4215 0.7352 -0.3070 + 3141TIP3 OH264045 10.022 8.167 10.752 0.3222 -0.4658 -0.2117 + 3141TIP3 H164046 10.074 8.203 10.680 0.7310 -1.6687 -0.5451 + 3141TIP3 H264047 9.951 8.119 10.708 0.6897 -1.3802 0.1561 + 3142TIP3 OH264048 7.283 0.273 9.764 0.0829 -0.6358 -0.5705 + 3142TIP3 H164049 7.213 0.333 9.739 0.8178 -0.1612 -1.5567 + 3142TIP3 H264050 7.309 0.232 9.681 0.8843 -0.8928 -0.1978 + 3143TIP3 OH264051 0.247 2.591 7.542 -0.7061 0.2785 0.0190 + 3143TIP3 H164052 0.179 2.540 7.498 1.1974 -1.2152 -1.3186 + 3143TIP3 H264053 0.327 2.573 7.493 0.7831 1.6063 1.8113 + 3144TIP3 OH264054 4.805 0.238 12.787 0.0520 0.3606 0.1022 + 3144TIP3 H164055 4.779 0.273 12.701 -0.7730 1.2995 0.7171 + 3144TIP3 H264056 4.860 0.163 12.766 0.3891 0.9511 -1.2660 + 3145TIP3 OH264057 3.966 6.834 14.386 0.1637 0.2116 -0.5282 + 3145TIP3 H164058 3.974 6.757 14.330 1.0095 -1.3422 1.5867 + 3145TIP3 H264059 4.034 6.894 14.354 -1.2020 0.6126 -2.8799 + 3146TIP3 OH264060 6.923 4.505 10.781 0.1276 -0.2453 -0.0679 + 3146TIP3 H164061 7.001 4.519 10.728 0.0450 -1.7909 -0.6648 + 3146TIP3 H264062 6.860 4.569 10.748 1.2127 1.2464 0.6530 + 3147TIP3 OH264063 8.280 0.197 11.642 -0.1526 -0.3289 0.1429 + 3147TIP3 H164064 8.329 0.151 11.710 2.4214 -1.5656 -2.3807 + 3147TIP3 H264065 8.207 0.139 11.621 0.2180 -0.8858 0.3932 + 3148TIP3 OH264066 10.184 7.185 10.070 -0.2769 0.0211 -0.7321 + 3148TIP3 H164067 10.220 7.222 9.989 1.3473 -1.0628 -0.5257 + 3148TIP3 H264068 10.202 7.092 10.064 0.0136 -0.0489 0.9752 + 3149TIP3 OH264069 0.677 4.084 13.078 -0.4385 0.7596 0.0114 + 3149TIP3 H164070 0.716 4.045 13.000 -1.2041 2.1697 -1.1426 + 3149TIP3 H264071 0.712 4.173 13.080 -0.2947 0.6998 1.3989 + 3150TIP3 OH264072 4.171 2.983 12.322 0.1817 0.9573 -0.2584 + 3150TIP3 H164073 4.221 3.050 12.275 0.7997 0.8976 0.2977 + 3150TIP3 H264074 4.171 3.013 12.413 3.0571 -1.2258 0.6191 + 3151TIP3 OH264075 9.309 6.562 13.164 0.0839 0.2104 0.4320 + 3151TIP3 H164076 9.287 6.637 13.219 0.4057 0.8008 -0.2274 + 3151TIP3 H264077 9.235 6.555 13.103 0.4665 0.5526 -0.0797 + 3152TIP3 OH264078 8.041 7.483 8.796 0.6223 0.1152 -0.0657 + 3152TIP3 H164079 7.995 7.499 8.713 0.7778 0.7676 -0.0284 + 3152TIP3 H264080 8.021 7.392 8.817 0.4181 0.0023 -0.7224 + 3153TIP3 OH264081 7.042 0.522 12.959 0.5852 -0.2542 -0.0223 + 3153TIP3 H164082 6.953 0.497 12.985 0.4556 0.9811 0.8021 + 3153TIP3 H264083 7.044 0.507 12.865 -1.4962 2.4711 -0.6178 + 3154TIP3 OH264084 3.337 8.617 14.935 -0.2917 0.2469 -0.3610 + 3154TIP3 H164085 3.256 8.636 14.981 -1.1324 -1.1757 -1.1899 + 3154TIP3 H264086 3.400 8.679 14.971 -1.1614 -0.1061 1.9430 + 3155TIP3 OH264087 2.111 9.047 9.754 0.5418 0.2054 -0.2242 + 3155TIP3 H164088 2.128 9.113 9.687 3.7128 0.3074 0.4900 + 3155TIP3 H264089 2.133 8.964 9.711 -1.0372 -0.1522 -0.3793 + 3156TIP3 OH264090 11.301 1.152 9.063 0.1386 0.0490 0.2875 + 3156TIP3 H164091 11.327 1.081 9.005 -1.4317 0.1738 -0.6347 + 3156TIP3 H264092 11.374 1.163 9.123 0.3154 -2.5061 0.6118 + 3157TIP3 OH264093 3.539 0.179 9.655 0.1514 -0.1501 -0.0758 + 3157TIP3 H164094 3.584 0.174 9.739 0.7203 -0.8595 -0.4093 + 3157TIP3 H264095 3.610 0.183 9.590 -0.2471 -1.4288 -0.6187 + 3158TIP3 OH264096 2.869 1.999 7.563 -0.0805 -0.1722 0.6891 + 3158TIP3 H164097 2.824 1.925 7.523 -2.5529 1.5878 -0.0833 + 3158TIP3 H264098 2.946 2.012 7.508 1.2299 -2.9601 1.6988 + 3159TIP3 OH264099 2.272 3.256 10.097 0.1469 0.4263 -0.1105 + 3159TIP3 H164100 2.232 3.330 10.050 -0.2879 0.0582 -0.3301 + 3159TIP3 H264101 2.259 3.277 10.190 -1.0754 0.0519 -0.1748 + 3160TIP3 OH264102 9.653 2.849 7.929 0.4844 0.1693 -0.1821 + 3160TIP3 H164103 9.595 2.882 7.860 -0.6157 1.2925 1.2217 + 3160TIP3 H264104 9.674 2.759 7.902 0.2516 0.6357 -2.0552 + 3161TIP3 OH264105 2.137 10.233 8.150 -0.2509 0.2985 -0.4939 + 3161TIP3 H164106 2.158 10.267 8.062 -0.7357 2.4022 0.1407 + 3161TIP3 H264107 2.065 10.288 8.180 0.0952 -0.1941 1.3580 + 3162TIP3 OH264108 6.873 8.668 8.653 0.1888 1.0047 0.3338 + 3162TIP3 H164109 6.858 8.761 8.635 -1.0680 0.3080 -2.7923 + 3162TIP3 H264110 6.927 8.638 8.580 -0.7935 -1.0479 0.3965 + 3163TIP3 OH264111 8.785 2.809 14.576 0.4229 0.0983 0.0278 + 3163TIP3 H164112 8.794 2.794 14.670 -0.0860 -0.1442 0.0427 + 3163TIP3 H264113 8.781 2.722 14.538 2.0448 0.1747 -0.3847 + 3164TIP3 OH264114 3.056 0.750 13.850 -0.1219 0.0489 0.1444 + 3164TIP3 H164115 3.128 0.802 13.816 0.0266 1.1895 2.0537 + 3164TIP3 H264116 2.978 0.787 13.809 0.0599 1.3435 0.8925 + 3165TIP3 OH264117 7.877 10.974 8.268 0.4729 -0.1391 -0.1082 + 3165TIP3 H164118 7.870 11.033 8.192 -0.5435 -1.7806 -1.3643 + 3165TIP3 H264119 7.971 10.968 8.285 0.7988 -0.3029 -1.7643 + 3166TIP3 OH264120 8.375 1.069 8.903 0.1873 -0.5447 0.4646 + 3166TIP3 H164121 8.281 1.061 8.893 0.4394 -2.9400 -0.8317 + 3166TIP3 H264122 8.394 1.160 8.884 -1.6745 -0.4630 -1.2920 + 3167TIP3 OH264123 8.248 2.043 9.039 0.2073 -0.0260 0.5093 + 3167TIP3 H164124 8.219 2.091 9.117 0.2988 -0.2443 0.6779 + 3167TIP3 H264125 8.338 2.017 9.060 1.0563 1.8127 -0.5229 + 3168TIP3 OH264126 3.886 5.841 9.260 -0.9169 0.0270 -0.0337 + 3168TIP3 H164127 3.828 5.808 9.328 -0.4822 0.6228 0.6413 + 3168TIP3 H264128 3.958 5.883 9.307 -0.5169 0.3034 -0.8557 + 3169TIP3 OH264129 2.957 3.265 11.833 -0.1482 -0.3550 0.5114 + 3169TIP3 H164130 3.028 3.211 11.868 0.0166 -1.0169 -0.7884 + 3169TIP3 H264131 2.879 3.209 11.838 0.0978 -0.8911 -1.1949 + 3170TIP3 OH264132 2.140 8.362 9.929 0.2444 0.1377 -0.0887 + 3170TIP3 H164133 2.157 8.304 9.854 -0.1545 -0.6407 0.3991 + 3170TIP3 H264134 2.189 8.323 10.001 0.9608 1.1160 -0.0296 + 3171TIP3 OH264135 5.348 2.143 10.316 0.1790 0.1895 -0.2956 + 3171TIP3 H164136 5.322 2.097 10.236 0.8805 -0.0973 -0.3604 + 3171TIP3 H264137 5.308 2.230 10.308 0.5520 0.2858 -1.1203 + 3172TIP3 OH264138 3.944 8.703 7.923 0.1399 0.3266 -0.5840 + 3172TIP3 H164139 3.921 8.773 7.985 -2.2735 -0.4197 -0.5141 + 3172TIP3 H264140 3.911 8.734 7.839 -1.0096 -0.6843 -0.5413 + 3173TIP3 OH264141 3.510 3.495 10.615 -0.8914 -0.1529 -0.2104 + 3173TIP3 H164142 3.493 3.582 10.580 1.4382 0.5465 0.1948 + 3173TIP3 H264143 3.424 3.455 10.625 -2.0455 2.2127 -0.1124 + 3174TIP3 OH264144 10.237 10.127 14.329 0.4329 0.2511 -0.3555 + 3174TIP3 H164145 10.244 10.034 14.306 0.7869 0.5016 -1.3161 + 3174TIP3 H264146 10.259 10.131 14.422 1.3266 -0.5181 -0.5212 + 3175TIP3 OH264147 2.808 5.327 9.585 0.3511 0.4225 0.6495 + 3175TIP3 H164148 2.749 5.277 9.641 -2.2355 -0.5692 -2.5813 + 3175TIP3 H264149 2.887 5.274 9.578 -0.9298 -1.5136 0.1522 + 3176TIP3 OH264150 7.673 6.430 12.349 -0.3819 -0.1370 -0.0465 + 3176TIP3 H164151 7.730 6.422 12.426 0.7061 0.8227 -0.7171 + 3176TIP3 H264152 7.597 6.478 12.381 0.5216 1.1723 0.2294 + 3177TIP3 OH264153 2.493 11.401 8.778 -0.3737 -0.2511 0.0666 + 3177TIP3 H164154 2.527 11.410 8.867 -1.3832 3.8150 0.2506 + 3177TIP3 H264155 2.411 11.353 8.788 -0.1101 -0.4853 1.2204 + 3178TIP3 OH264156 2.731 2.818 8.034 -0.2916 0.7028 -0.5558 + 3178TIP3 H164157 2.738 2.729 8.069 -1.0288 0.1081 -1.8684 + 3178TIP3 H264158 2.819 2.855 8.047 0.0540 -0.2449 -0.0851 + 3179TIP3 OH264159 3.084 7.937 9.351 0.1051 0.2221 0.4377 + 3179TIP3 H164160 3.142 7.890 9.291 1.8192 0.8411 1.5113 + 3179TIP3 H264161 3.029 7.869 9.391 1.8802 -0.8052 1.2660 + 3180TIP3 OH264162 9.215 0.806 12.840 -0.1013 -0.1318 0.0033 + 3180TIP3 H164163 9.277 0.734 12.830 2.1553 1.5313 1.2139 + 3180TIP3 H264164 9.194 0.832 12.750 -0.6096 -1.9474 -0.4458 + 3181TIP3 OH264165 0.306 3.197 7.654 0.2572 -0.3375 0.2010 + 3181TIP3 H164166 0.319 3.104 7.634 1.6731 -0.4155 1.3355 + 3181TIP3 H264167 0.341 3.242 7.578 -2.8187 -0.6809 -1.5978 + 3182TIP3 OH264168 10.691 1.678 10.523 0.0641 0.1675 -0.1086 + 3182TIP3 H164169 10.667 1.758 10.477 1.9242 -0.2426 -1.9561 + 3182TIP3 H264170 10.757 1.705 10.586 1.1186 0.0390 -1.1345 + 3183TIP3 OH264171 10.719 0.698 10.486 0.1573 -0.7290 -0.0376 + 3183TIP3 H164172 10.712 0.661 10.574 0.1915 1.5111 0.9766 + 3183TIP3 H264173 10.805 0.739 10.485 -0.6517 1.0219 -0.3566 + 3184TIP3 OH264174 2.412 5.524 10.566 -0.1437 0.2389 -0.0829 + 3184TIP3 H164175 2.489 5.544 10.619 -0.3461 0.3975 0.1505 + 3184TIP3 H264176 2.373 5.610 10.547 0.2440 0.2364 -0.9630 + 3185TIP3 OH264177 10.255 3.738 10.175 -0.0831 0.1778 0.0040 + 3185TIP3 H164178 10.333 3.689 10.200 -0.4141 -0.2682 0.1822 + 3185TIP3 H264179 10.282 3.830 10.178 0.2936 0.0542 0.5502 + 3186TIP3 OH264180 7.574 2.817 11.643 0.0384 0.1086 0.9971 + 3186TIP3 H164181 7.632 2.851 11.711 0.7321 0.1654 0.3848 + 3186TIP3 H264182 7.486 2.836 11.675 0.3668 3.0596 0.4207 + 3187TIP3 OH264183 0.089 2.195 11.782 -0.0509 0.0051 0.7571 + 3187TIP3 H164184 0.005 2.184 11.827 -0.3043 -1.3294 0.0088 + 3187TIP3 H264185 0.073 2.263 11.717 -0.8961 -0.9648 -0.0996 + 3188TIP3 OH264186 9.401 8.637 11.184 0.3952 0.2342 0.2538 + 3188TIP3 H164187 9.404 8.692 11.263 0.2302 -1.0555 1.1917 + 3188TIP3 H264188 9.484 8.589 11.186 -0.4529 -1.2952 0.7926 + 3189TIP3 OH264189 0.516 2.876 12.401 -0.1588 -0.1842 0.2013 + 3189TIP3 H164190 0.477 2.963 12.389 -2.3505 -0.9090 1.4729 + 3189TIP3 H264191 0.496 2.830 12.319 0.9237 0.4294 -0.4365 + 3190TIP3 OH264192 0.790 11.295 14.971 -0.0165 0.1005 -0.4146 + 3190TIP3 H164193 0.744 11.337 15.044 2.0450 -0.1055 1.1167 + 3190TIP3 H264194 0.779 11.354 14.897 -0.0315 1.6406 0.7841 + 3191TIP3 OH264195 11.280 5.473 10.744 -0.2390 0.0421 -0.9933 + 3191TIP3 H164196 11.216 5.474 10.672 -1.4701 -0.1434 0.0678 + 3191TIP3 H264197 11.242 5.414 10.809 1.0425 -0.0884 -0.3405 + 3192TIP3 OH264198 0.651 8.356 11.790 -0.1210 -0.2338 -0.6053 + 3192TIP3 H164199 0.619 8.444 11.811 1.1624 0.2822 -0.7322 + 3192TIP3 H264200 0.736 8.350 11.835 -0.0874 -1.3279 -0.7841 + 3193TIP3 OH264201 2.156 5.037 8.963 -0.0062 -0.0114 -0.0398 + 3193TIP3 H164202 2.162 5.101 9.035 -0.8386 -2.1445 2.0696 + 3193TIP3 H264203 2.246 5.016 8.942 0.3862 -1.6391 2.6947 + 3194TIP3 OH264204 2.254 11.169 14.073 -0.1851 0.0442 -0.0807 + 3194TIP3 H164205 2.268 11.079 14.045 0.1022 0.4231 -1.2217 + 3194TIP3 H264206 2.227 11.215 13.993 -0.7365 0.8830 0.5635 + 3195TIP3 OH264207 0.612 10.141 8.895 -0.1665 0.4286 -0.0050 + 3195TIP3 H164208 0.651 10.062 8.932 0.4715 0.5716 -0.3588 + 3195TIP3 H264209 0.678 10.175 8.835 -0.9633 0.4976 -0.8720 + 3196TIP3 OH264210 0.835 4.366 9.389 -0.2932 0.2662 -0.2016 + 3196TIP3 H164211 0.891 4.443 9.377 -0.1008 0.4182 1.4280 + 3196TIP3 H264212 0.877 4.297 9.337 0.3401 0.8700 -0.5067 + 3197TIP3 OH264213 0.233 7.844 11.501 0.2934 -0.0534 -0.5744 + 3197TIP3 H164214 0.304 7.799 11.547 1.0910 1.4779 -0.2515 + 3197TIP3 H264215 0.240 7.814 11.410 1.9933 0.7760 -0.7529 + 3198TIP3 OH264216 10.717 6.507 13.832 0.5709 0.2970 0.0726 + 3198TIP3 H164217 10.672 6.539 13.754 -6.3444 -0.0274 3.1963 + 3198TIP3 H264218 10.721 6.583 13.890 0.3728 -0.6246 1.3340 + 3199TIP3 OH264219 4.893 4.383 8.247 0.4509 -0.4048 0.4952 + 3199TIP3 H164220 4.849 4.362 8.329 1.1822 -1.0758 0.7298 + 3199TIP3 H264221 4.898 4.479 8.246 -1.5263 -0.2733 0.1624 + 3200TIP3 OH264222 7.998 1.971 12.710 -0.0703 -0.1557 -0.4150 + 3200TIP3 H164223 8.023 1.963 12.802 -1.3448 0.1087 -0.0183 + 3200TIP3 H264224 7.947 1.892 12.693 0.5372 -0.4190 -1.0324 + 3201TIP3 OH264225 5.881 5.000 11.430 0.0762 -0.1728 -0.9330 + 3201TIP3 H164226 5.968 5.023 11.462 0.7405 -1.9886 -1.3102 + 3201TIP3 H264227 5.884 5.021 11.336 -0.2264 0.6165 -0.7766 + 3202TIP3 OH264228 1.731 8.469 8.746 0.2999 -0.2140 -0.2588 + 3202TIP3 H164229 1.764 8.380 8.733 0.6338 0.0611 -1.4966 + 3202TIP3 H264230 1.637 8.463 8.728 0.3657 -0.2818 -0.5971 + 3203TIP3 OH264231 3.589 5.486 7.958 0.0429 0.2978 -0.2653 + 3203TIP3 H164232 3.516 5.446 7.911 -1.2171 2.3815 -0.1748 + 3203TIP3 H264233 3.623 5.552 7.898 -0.9832 2.3513 1.3063 + 3204TIP3 OH264234 2.475 7.348 8.326 0.1808 -0.6435 0.0668 + 3204TIP3 H164235 2.492 7.253 8.327 -0.3537 -0.7387 0.1324 + 3204TIP3 H264236 2.407 7.361 8.392 -0.3017 -0.3165 -0.4897 + 3205TIP3 OH264237 2.093 4.023 9.689 -0.2475 -0.3153 -0.3818 + 3205TIP3 H164238 2.107 3.967 9.613 0.1423 0.9263 -1.2464 + 3205TIP3 H264239 2.178 4.026 9.733 -0.5143 -1.1712 0.2356 + 3206TIP3 OH264240 8.021 3.313 12.178 0.0780 -0.0138 0.2184 + 3206TIP3 H164241 8.075 3.277 12.248 1.0555 0.9978 0.0039 + 3206TIP3 H264242 7.985 3.236 12.134 -0.4254 -0.6631 1.7060 + 3207TIP3 OH264243 6.764 2.232 10.831 -0.4773 0.4977 0.5806 + 3207TIP3 H164244 6.779 2.284 10.752 -0.8377 -0.6597 -0.2761 + 3207TIP3 H264245 6.778 2.293 10.903 -2.6142 2.2514 -0.3818 + 3208TIP3 OH264246 2.887 0.441 14.680 0.2119 -0.6574 -0.2912 + 3208TIP3 H164247 2.806 0.428 14.630 -0.5258 0.6628 0.5260 + 3208TIP3 H264248 2.872 0.395 14.763 -1.1645 2.4113 1.3130 + 3209TIP3 OH264249 4.840 3.874 13.335 -0.1502 -0.0892 -0.0360 + 3209TIP3 H164250 4.793 3.798 13.368 0.1801 -0.2306 0.1151 + 3209TIP3 H264251 4.794 3.899 13.255 -0.7255 0.0184 0.3197 + 3210TIP3 OH264252 8.626 5.980 8.525 -0.6262 -0.1609 -0.4648 + 3210TIP3 H164253 8.694 6.002 8.590 -0.1399 -1.2297 -0.5956 + 3210TIP3 H264254 8.669 5.918 8.466 -0.2695 2.5078 -3.2690 + 3211TIP3 OH264255 1.834 9.231 12.124 0.6135 0.0550 0.2094 + 3211TIP3 H164256 1.895 9.181 12.177 0.4714 -2.2582 -1.6386 + 3211TIP3 H264257 1.870 9.225 12.035 -0.6799 1.2922 -0.4350 + 3212TIP3 OH264258 11.127 2.356 10.710 0.2322 -0.0236 -0.9313 + 3212TIP3 H164259 11.091 2.288 10.654 0.9481 -0.3979 -0.9589 + 3212TIP3 H264260 11.072 2.432 10.695 -1.5018 -0.9872 0.1942 + 3213TIP3 OH264261 5.451 1.403 12.646 0.0305 0.2237 -0.2124 + 3213TIP3 H164262 5.411 1.332 12.696 -1.2621 0.5288 -0.7831 + 3213TIP3 H264263 5.460 1.475 12.708 0.2950 -0.0553 0.0770 + 3214TIP3 OH264264 2.787 6.298 8.083 -0.5086 0.7107 0.1113 + 3214TIP3 H164265 2.807 6.304 7.989 -0.8069 0.0706 0.0032 + 3214TIP3 H264266 2.751 6.211 8.094 2.4691 -0.4952 1.3617 + 3215TIP3 OH264267 11.096 5.436 8.589 0.3417 0.2077 0.2973 + 3215TIP3 H164268 11.015 5.385 8.576 1.2678 -1.2836 0.1659 + 3215TIP3 H264269 11.162 5.370 8.611 1.0003 1.6113 3.0193 + 3216TIP3 OH264270 8.028 3.896 8.579 -0.1061 0.2923 0.6309 + 3216TIP3 H164271 8.040 3.907 8.484 -0.8859 0.4614 0.5430 + 3216TIP3 H264272 8.058 3.979 8.616 0.0792 0.2756 0.5217 + 3217TIP3 OH264273 5.810 10.113 14.087 0.2101 0.1142 0.1691 + 3217TIP3 H164274 5.864 10.141 14.014 -0.9131 -3.4326 -2.2789 + 3217TIP3 H264275 5.726 10.157 14.074 -0.0153 -0.5802 -0.7719 + 3218TIP3 OH264276 0.965 5.880 7.176 -0.7978 -0.5530 -0.0889 + 3218TIP3 H164277 0.887 5.850 7.222 0.5308 -1.9615 1.3613 + 3218TIP3 H264278 0.956 5.976 7.175 -0.9584 -0.4223 3.1007 + 3219TIP3 OH264279 6.611 1.659 11.467 -0.6607 0.0492 0.7959 + 3219TIP3 H164280 6.676 1.635 11.401 -0.2545 -1.4078 1.6906 + 3219TIP3 H264281 6.660 1.708 11.533 -1.1388 1.8525 -0.1083 + 3220TIP3 OH264282 10.212 2.635 8.196 0.2426 -0.3938 0.5214 + 3220TIP3 H164283 10.142 2.642 8.131 0.2060 0.0555 0.6043 + 3220TIP3 H264284 10.228 2.725 8.223 -0.3006 -0.6529 1.7335 + 3221TIP3 OH264285 6.100 3.964 9.528 -0.0363 0.4281 0.0224 + 3221TIP3 H164286 6.190 3.932 9.518 -0.7023 -0.9803 -2.1423 + 3221TIP3 H264287 6.108 4.041 9.584 2.5218 0.3744 -0.1577 + 3222TIP3 OH264288 3.392 0.300 8.413 -0.1545 0.3772 0.5482 + 3222TIP3 H164289 3.483 0.304 8.383 0.1983 0.2151 1.5622 + 3222TIP3 H264290 3.363 0.212 8.387 -0.0233 0.4275 0.2240 + 3223TIP3 OH264291 10.176 5.587 11.183 0.2581 -0.0435 -0.2885 + 3223TIP3 H164292 10.091 5.620 11.209 -1.0025 -1.5757 -2.1510 + 3223TIP3 H264293 10.198 5.638 11.105 0.9626 0.1986 0.0602 + 3224TIP3 OH264294 6.959 6.978 12.321 -0.2430 0.4279 -0.1184 + 3224TIP3 H164295 6.987 7.065 12.352 0.2259 0.3135 -0.2152 + 3224TIP3 H264296 6.863 6.984 12.318 -0.1935 1.1277 -0.6547 + 3225TIP3 OH264297 9.600 9.000 11.332 -0.7074 -0.2758 0.2820 + 3225TIP3 H164298 9.645 8.985 11.249 -1.7379 -0.8921 -0.1854 + 3225TIP3 H264299 9.565 9.089 11.324 -0.9419 -0.3906 -0.0277 + 3226TIP3 OH264300 2.444 5.194 7.700 -0.0673 -0.5357 -0.1075 + 3226TIP3 H164301 2.380 5.124 7.713 -0.5604 0.1623 1.3393 + 3226TIP3 H264302 2.529 5.150 7.706 -0.3716 -1.2749 -0.9183 + 3227TIP3 OH264303 7.307 4.838 7.841 0.2489 -0.1710 -0.4889 + 3227TIP3 H164304 7.346 4.905 7.784 2.9662 -1.7226 -0.6176 + 3227TIP3 H264305 7.293 4.883 7.924 1.4854 0.7357 -0.7393 + 3228TIP3 OH264306 0.805 5.325 10.457 -0.1474 -0.6576 -0.7119 + 3228TIP3 H164307 0.764 5.289 10.535 1.8554 -1.0954 0.2026 + 3228TIP3 H264308 0.762 5.280 10.384 -4.2619 1.9420 -0.2116 + 3229TIP3 OH264309 3.699 0.714 8.374 -0.3546 -0.3093 0.0230 + 3229TIP3 H164310 3.735 0.745 8.291 1.0860 -0.8644 0.3988 + 3229TIP3 H264311 3.612 0.752 8.379 -1.0281 -1.3336 -2.3700 + 3230TIP3 OH264312 8.302 1.082 10.858 0.4939 1.1599 -0.3994 + 3230TIP3 H164313 8.373 1.019 10.849 -0.0267 0.3536 0.8199 + 3230TIP3 H264314 8.345 1.162 10.887 0.8205 0.2268 1.9944 + 3231TIP3 OH264315 7.349 3.032 8.599 -0.2389 0.0855 -0.0379 + 3231TIP3 H164316 7.329 2.940 8.580 1.3840 -0.3478 0.2015 + 3231TIP3 H264317 7.439 3.031 8.630 -0.3104 1.7310 0.3193 + 3232TIP3 OH264318 7.027 5.893 12.962 -0.2856 0.1167 0.2268 + 3232TIP3 H164319 6.971 5.819 12.981 1.6795 -1.5503 -0.0877 + 3232TIP3 H264320 7.050 5.883 12.869 -1.7479 2.4259 -0.4679 + 3233TIP3 OH264321 2.373 10.423 9.078 -0.2336 0.2857 0.0636 + 3233TIP3 H164322 2.396 10.353 9.139 -0.6695 0.3809 0.3413 + 3233TIP3 H264323 2.408 10.503 9.119 0.2198 0.2429 -0.2284 + 3234TIP3 OH264324 8.475 2.002 9.374 0.3788 0.3714 0.2422 + 3234TIP3 H164325 8.511 1.920 9.408 0.0152 0.5974 1.2146 + 3234TIP3 H264326 8.527 2.071 9.416 0.6722 0.6456 -0.5579 + 3235TIP3 OH264327 1.171 2.808 12.409 -0.0810 -0.3813 0.0320 + 3235TIP3 H164328 1.182 2.737 12.346 0.0943 0.2678 -0.6987 + 3235TIP3 H264329 1.081 2.798 12.442 -0.8004 0.2340 -1.6031 + 3236TIP3 OH264330 7.315 1.699 9.998 -0.5972 0.7300 -0.2221 + 3236TIP3 H164331 7.364 1.629 10.041 0.3004 1.4759 0.0209 + 3236TIP3 H264332 7.335 1.777 10.049 -0.5014 1.4123 -1.2557 + 3237TIP3 OH264333 10.599 8.793 10.489 -0.0381 0.3588 -0.1022 + 3237TIP3 H164334 10.523 8.850 10.490 -0.2606 0.0675 0.9817 + 3237TIP3 H264335 10.647 8.818 10.410 -1.2825 0.4899 -0.8402 + 3238TIP3 OH264336 9.339 8.565 12.500 0.2190 0.3894 -0.4702 + 3238TIP3 H164337 9.282 8.512 12.443 -1.0425 1.6098 -0.3988 + 3238TIP3 H264338 9.324 8.529 12.588 1.4144 -0.8466 -0.7389 + 3239TIP3 OH264339 4.130 7.571 8.589 0.2385 0.4462 0.0234 + 3239TIP3 H164340 4.223 7.565 8.566 0.0094 -0.1481 -0.7725 + 3239TIP3 H264341 4.116 7.664 8.608 0.3362 1.1270 -2.7919 + 3240TIP3 OH264342 6.540 3.791 10.426 -0.0220 -0.0839 -0.5520 + 3240TIP3 H164343 6.490 3.844 10.364 -1.2822 -0.6585 -0.0441 + 3240TIP3 H264344 6.603 3.852 10.465 0.0970 0.5047 -1.6392 + 3241TIP3 OH264345 1.122 3.058 13.749 -0.2952 0.2701 0.0024 + 3241TIP3 H164346 1.194 3.113 13.718 -0.7067 -0.0778 -1.7157 + 3241TIP3 H264347 1.165 2.992 13.804 0.6063 0.4927 -0.4020 + 3242TIP3 OH264348 2.187 2.778 13.961 0.3783 0.0336 0.3027 + 3242TIP3 H164349 2.185 2.861 14.009 0.2775 0.8768 -1.1229 + 3242TIP3 H264350 2.257 2.728 14.003 -0.5132 0.2128 2.1376 + 3243TIP3 OH264351 0.288 0.418 11.287 -0.3526 0.0580 0.6585 + 3243TIP3 H164352 0.199 0.394 11.260 0.2186 -1.1280 -0.2456 + 3243TIP3 H264353 0.324 0.464 11.211 1.0937 -2.8529 -0.5565 + 3244TIP3 OH264354 4.529 5.297 11.797 0.1503 0.1984 0.2099 + 3244TIP3 H164355 4.580 5.244 11.859 1.7987 0.9270 -0.4827 + 3244TIP3 H264356 4.473 5.233 11.752 -0.3987 -0.4681 1.7478 + 3245TIP3 OH264357 2.638 1.615 13.058 -0.1042 0.4202 0.1423 + 3245TIP3 H164358 2.656 1.559 13.133 0.2568 0.6609 0.2378 + 3245TIP3 H264359 2.555 1.583 13.023 0.2426 -0.3518 0.0286 + 3246TIP3 OH264360 8.520 6.527 10.191 0.2081 -0.3377 0.3260 + 3246TIP3 H164361 8.592 6.528 10.128 -2.7413 0.8346 -3.3948 + 3246TIP3 H264362 8.520 6.616 10.228 -1.4757 1.1026 -2.7028 + 3247TIP3 OH264363 2.464 7.654 11.812 0.5575 -0.0588 -0.1715 + 3247TIP3 H164364 2.494 7.607 11.734 1.2280 -0.2533 0.1973 + 3247TIP3 H264365 2.414 7.728 11.777 0.4016 -0.4426 -0.7737 + 3248TIP3 OH264366 11.504 2.065 7.519 -0.1043 -0.2868 0.0932 + 3248TIP3 H164367 11.493 2.151 7.478 -0.0015 -0.0104 0.6359 + 3248TIP3 H264368 11.464 2.075 7.606 -1.0186 -1.0927 -0.2163 + 3249TIP3 OH264369 0.416 2.563 14.294 0.1122 -0.1680 0.1595 + 3249TIP3 H164370 0.457 2.579 14.379 1.4295 1.4308 -0.7190 + 3249TIP3 H264371 0.481 2.593 14.230 -2.0933 1.7700 -1.3249 + 3250TIP3 OH264372 10.997 8.732 14.213 0.2030 -0.0681 -0.0757 + 3250TIP3 H164373 10.986 8.792 14.139 -0.4624 1.8728 1.4985 + 3250TIP3 H264374 10.942 8.657 14.190 -1.4674 1.2835 -0.7860 + 3251TIP3 OH264375 9.922 2.141 10.221 0.0833 0.1321 0.5685 + 3251TIP3 H164376 9.906 2.155 10.128 -0.1856 2.6387 0.9109 + 3251TIP3 H264377 10.017 2.149 10.230 0.1144 -0.1652 0.4987 + 3252TIP3 OH264378 1.621 5.877 9.916 -0.2945 -0.4571 0.7895 + 3252TIP3 H164379 1.645 5.962 9.954 -1.9160 -0.6960 2.5539 + 3252TIP3 H264380 1.589 5.898 9.828 0.6596 0.5534 0.6674 + 3253TIP3 OH264381 11.139 8.807 7.927 -0.9815 -0.0720 -0.6863 + 3253TIP3 H164382 11.061 8.752 7.936 -0.9216 -0.1652 -0.7361 + 3253TIP3 H264383 11.212 8.746 7.920 -0.7655 0.0179 0.5771 + 3254TIP3 OH264384 7.678 9.156 12.333 0.0019 0.5021 0.6527 + 3254TIP3 H164385 7.654 9.218 12.265 0.0498 -0.5721 -0.3724 + 3254TIP3 H264386 7.680 9.071 12.289 1.2656 -0.0566 1.7092 + 3255TIP3 OH264387 3.269 3.168 7.729 -0.4126 0.0545 -0.2760 + 3255TIP3 H164388 3.364 3.158 7.732 -0.5097 -1.6199 -1.1937 + 3255TIP3 H264389 3.242 3.112 7.656 -1.9173 2.2070 -1.4709 + 3256TIP3 OH264390 10.129 3.875 8.113 0.1542 0.2080 0.4092 + 3256TIP3 H164391 10.042 3.892 8.148 -0.9245 -2.0726 -0.8872 + 3256TIP3 H264392 10.125 3.909 8.023 0.4570 -0.1968 0.2397 + 3257TIP3 OH264393 8.804 4.300 9.953 0.0296 -0.6835 0.2692 + 3257TIP3 H164394 8.770 4.211 9.958 -0.9716 -0.2831 0.9853 + 3257TIP3 H264395 8.818 4.326 10.044 -2.4934 0.8798 0.3253 + 3258TIP3 OH264396 11.157 2.151 9.023 -0.5359 -0.1390 0.2730 + 3258TIP3 H164397 11.181 2.133 9.114 -0.7656 2.1000 0.8522 + 3258TIP3 H264398 11.234 2.126 8.972 0.9648 1.6804 1.4928 + 3259TIP3 OH264399 7.673 8.788 11.046 -0.4030 -0.1853 0.6234 + 3259TIP3 H164400 7.587 8.775 11.086 0.0394 -1.2597 1.2508 + 3259TIP3 H264401 7.653 8.812 10.955 -1.3828 1.0853 1.1486 + 3260TIP3 OH264402 1.531 3.403 9.794 0.1344 -0.1435 0.1655 + 3260TIP3 H164403 1.521 3.312 9.767 0.8404 -0.5956 1.3099 + 3260TIP3 H264404 1.478 3.453 9.733 -1.8991 -1.5122 0.7056 + 3261TIP3 OH264405 0.491 11.132 9.929 -0.2386 0.3010 0.4060 + 3261TIP3 H164406 0.505 11.200 9.863 -2.4795 1.6595 1.2265 + 3261TIP3 H264407 0.546 11.159 10.003 -0.2560 0.5972 0.3109 + 3262TIP3 OH264408 9.353 8.447 8.188 0.1910 0.3513 0.3599 + 3262TIP3 H164409 9.416 8.380 8.212 1.6820 1.4162 -0.3606 + 3262TIP3 H264410 9.363 8.515 8.255 -1.9890 -0.4694 1.6465 + 3263TIP3 OH264411 5.375 0.611 8.499 0.3952 -0.2952 0.0073 + 3263TIP3 H164412 5.439 0.636 8.432 -0.3285 1.1479 -0.2005 + 3263TIP3 H264413 5.423 0.554 8.558 1.2704 -0.9756 -1.3089 + 3264TIP3 OH264414 9.669 8.028 8.687 -0.6737 -0.3909 -0.2746 + 3264TIP3 H164415 9.644 8.070 8.769 1.4025 -2.3228 1.4863 + 3264TIP3 H264416 9.645 7.936 8.699 0.1419 -0.8088 -1.6161 + 3265TIP3 OH264417 2.256 3.081 9.430 -0.6558 0.1211 0.1545 + 3265TIP3 H164418 2.224 3.060 9.517 0.4792 0.3991 0.6574 + 3265TIP3 H264419 2.302 3.164 9.440 -1.2436 0.5925 -0.8935 + 3266TIP3 OH264420 5.967 10.589 9.064 -0.1279 0.0635 -1.1268 + 3266TIP3 H164421 6.006 10.640 9.134 -0.2938 0.6412 -1.4499 + 3266TIP3 H264422 6.018 10.611 8.986 1.1828 -1.8881 -0.8777 + 3267TIP3 OH264423 8.086 0.897 14.231 0.0136 0.0845 -0.3328 + 3267TIP3 H164424 8.150 0.926 14.295 -1.2739 -0.1047 1.0928 + 3267TIP3 H264425 8.116 0.811 14.203 -0.7611 -1.0394 2.0491 + 3268TIP3 OH264426 3.688 6.463 14.843 -0.7619 0.3326 -0.4694 + 3268TIP3 H164427 3.725 6.525 14.907 -0.3192 -1.8160 1.4853 + 3268TIP3 H264428 3.760 6.444 14.783 -0.2976 0.2361 0.1118 + 3269TIP3 OH264429 0.066 5.943 11.738 -0.4466 0.1174 -0.4174 + 3269TIP3 H164430 0.075 5.891 11.818 1.3738 1.8164 0.5635 + 3269TIP3 H264431 0.124 5.901 11.675 -0.3412 -0.0650 -0.1983 + 3270TIP3 OH264432 9.811 9.707 9.031 0.2674 -0.3467 -0.2000 + 3270TIP3 H164433 9.812 9.626 8.981 1.0235 0.9363 -2.4236 + 3270TIP3 H264434 9.892 9.752 9.006 -0.4328 1.3731 0.4259 + 3271TIP3 OH264435 5.497 3.775 11.125 0.2849 -0.2756 0.3026 + 3271TIP3 H164436 5.461 3.860 11.150 1.6652 0.3619 0.2557 + 3271TIP3 H264437 5.456 3.712 11.185 -2.0208 0.1428 -0.7478 + 3272TIP3 OH264438 8.245 6.861 11.072 -0.3370 0.2306 -0.2643 + 3272TIP3 H164439 8.298 6.891 10.998 0.4632 -0.5308 -0.0161 + 3272TIP3 H264440 8.166 6.824 11.031 -0.5018 1.0010 -0.6586 + 3273TIP3 OH264441 7.734 6.118 8.928 -0.0559 -0.4964 -0.1048 + 3273TIP3 H164442 7.758 6.026 8.941 0.5541 -0.3800 -0.3396 + 3273TIP3 H264443 7.804 6.152 8.872 -0.9899 -0.2292 -1.1437 + 3274TIP3 OH264444 5.702 11.459 14.468 0.2991 -0.2236 -0.0367 + 3274TIP3 H164445 5.679 11.457 14.561 -0.8247 -0.2699 -0.3064 + 3274TIP3 H264446 5.798 11.463 14.467 0.2676 1.3490 1.1252 + 3275TIP3 OH264447 4.086 0.228 10.468 0.0255 0.1228 -0.2966 + 3275TIP3 H164448 3.999 0.228 10.429 0.1998 -0.7353 -0.7036 + 3275TIP3 H264449 4.134 0.296 10.421 -0.1557 -0.0149 -0.6835 + 3276TIP3 OH264450 3.933 3.050 8.632 0.3398 0.6494 0.0428 + 3276TIP3 H164451 3.956 3.099 8.711 1.2909 -1.2730 1.0324 + 3276TIP3 H264452 4.010 2.996 8.615 -0.5815 -0.3376 -1.1129 + 3277TIP3 OH264453 1.210 3.656 8.079 -0.1170 1.2757 -0.2224 + 3277TIP3 H164454 1.166 3.571 8.074 2.1701 0.0729 -1.5570 + 3277TIP3 H264455 1.277 3.645 8.146 1.5556 1.3154 -1.8448 + 3278TIP3 OH264456 7.299 2.750 10.951 0.1006 0.1804 0.1602 + 3278TIP3 H164457 7.318 2.767 10.859 2.4114 -1.3495 0.2896 + 3278TIP3 H264458 7.366 2.799 10.998 -1.0152 0.8828 1.0638 + 3279TIP3 OH264459 11.296 7.737 10.002 -0.8657 0.5704 0.0501 + 3279TIP3 H164460 11.254 7.822 10.017 0.0940 1.6663 -2.9357 + 3279TIP3 H264461 11.309 7.732 9.908 1.2758 -1.8831 0.3568 + 3280TIP3 OH264462 5.962 3.804 10.063 -0.5238 -0.5734 -0.3061 + 3280TIP3 H164463 6.040 3.780 10.012 -0.0284 0.7389 -0.2162 + 3280TIP3 H264464 5.897 3.829 9.997 -1.0823 -2.1989 -0.4060 + 3281TIP3 OH264465 1.285 1.740 9.851 0.4599 -0.5112 0.2809 + 3281TIP3 H164466 1.219 1.742 9.781 -0.1442 1.7468 0.8329 + 3281TIP3 H264467 1.340 1.816 9.834 1.9666 -1.4275 0.7964 + 3282TIP3 OH264468 2.478 4.698 7.736 0.9493 -0.5125 -0.4026 + 3282TIP3 H164469 2.384 4.707 7.748 0.6693 -0.3591 -2.4410 + 3282TIP3 H264470 2.490 4.609 7.703 1.7420 -1.1712 1.5095 + 3283TIP3 OH264471 5.546 10.773 11.944 0.2851 0.7954 -0.7545 + 3283TIP3 H164472 5.537 10.683 11.975 -1.2810 1.4356 0.8831 + 3283TIP3 H264473 5.462 10.792 11.901 1.0221 1.1539 -2.1074 + 3284TIP3 OH264474 2.124 4.238 11.755 0.1519 -0.4535 0.1421 + 3284TIP3 H164475 2.150 4.329 11.770 -1.2498 -0.1586 0.8699 + 3284TIP3 H264476 2.052 4.244 11.692 0.7171 -1.1460 -0.5899 + 3285TIP3 OH264477 8.850 8.662 9.098 -0.1732 -0.3488 0.2905 + 3285TIP3 H164478 8.915 8.731 9.112 -1.3052 0.5200 1.5351 + 3285TIP3 H264479 8.875 8.593 9.160 0.0670 -0.4114 0.1279 + 3286TIP3 OH264480 3.122 1.530 9.732 -0.4055 0.0757 0.2379 + 3286TIP3 H164481 3.065 1.605 9.716 -0.3448 -0.0162 -0.4456 + 3286TIP3 H264482 3.188 1.535 9.663 -0.7514 -0.9442 -0.1840 + 3287TIP3 OH264483 4.217 6.967 8.588 0.6110 0.3566 -0.1250 + 3287TIP3 H164484 4.149 7.028 8.616 -1.0925 -1.6816 0.3893 + 3287TIP3 H264485 4.264 6.943 8.668 -1.2332 -1.8705 0.3942 + 3288TIP3 OH264486 9.788 10.706 9.066 -0.1411 0.1246 -0.0041 + 3288TIP3 H164487 9.726 10.775 9.044 -2.6009 -2.2349 -1.0505 + 3288TIP3 H264488 9.778 10.641 8.996 1.3106 -1.7317 1.4050 + 3289TIP3 OH264489 0.781 7.946 9.101 0.3901 0.3916 0.6113 + 3289TIP3 H164490 0.734 7.919 9.180 1.3970 -0.0779 1.0698 + 3289TIP3 H264491 0.856 7.995 9.134 1.2597 -0.4944 -0.0169 + 3290TIP3 OH264492 1.988 2.260 10.519 0.1666 -0.0662 0.3121 + 3290TIP3 H164493 2.073 2.276 10.560 -0.2975 0.8341 0.9453 + 3290TIP3 H264494 1.997 2.298 10.431 0.7280 -0.8612 0.0003 + 3291TIP3 OH264495 3.895 9.187 9.756 -0.5646 -0.1695 -0.0931 + 3291TIP3 H164496 3.957 9.130 9.801 -0.2199 -0.1254 -0.5057 + 3291TIP3 H264497 3.948 9.259 9.724 -0.8445 -0.0969 -0.3939 + 3292TIP3 OH264498 8.564 2.419 10.572 0.3868 0.7791 0.2634 + 3292TIP3 H164499 8.575 2.429 10.477 0.0070 1.4349 0.2842 + 3292TIP3 H264500 8.501 2.347 10.580 0.0507 1.0385 0.0004 + 3293TIP3 OH264501 9.547 9.394 12.409 0.0990 -0.0194 -0.2057 + 3293TIP3 H164502 9.610 9.341 12.459 1.0199 0.9830 -0.2569 + 3293TIP3 H264503 9.533 9.345 12.328 -1.1850 -1.5255 0.8739 + 3294TIP3 OH264504 3.049 3.107 9.557 0.1454 -0.3851 -0.2408 + 3294TIP3 H164505 2.966 3.104 9.510 -0.3736 -0.1042 0.6418 + 3294TIP3 H264506 3.099 3.033 9.521 -0.7955 -1.0707 -0.1889 + 3295TIP3 OH264507 0.934 4.303 14.929 0.0874 -0.6177 -0.5437 + 3295TIP3 H164508 0.890 4.246 14.866 0.5708 -0.4477 -1.0488 + 3295TIP3 H264509 1.022 4.267 14.937 -0.6652 -2.0974 1.9289 + 3296TIP3 OH264510 1.466 3.927 6.929 -0.5246 -0.3829 -0.0661 + 3296TIP3 H164511 1.437 3.836 6.938 -0.3079 -0.3922 0.6000 + 3296TIP3 H264512 1.386 3.979 6.939 -0.6132 -0.4934 -0.2046 + 3297TIP3 OH264513 11.020 3.830 8.631 -0.5169 -0.2932 -0.1881 + 3297TIP3 H164514 11.048 3.867 8.714 -0.3212 -0.7513 -0.0508 + 3297TIP3 H264515 10.946 3.773 8.653 -0.5254 -0.3429 -0.3377 + 3298TIP3 OH264516 4.458 1.529 11.344 0.1099 -0.1186 -0.2435 + 3298TIP3 H164517 4.508 1.518 11.424 1.7885 0.8043 -1.1193 + 3298TIP3 H264518 4.513 1.493 11.275 -1.3629 -1.0290 -0.9920 + 3299TIP3 OH264519 6.545 1.714 7.270 0.1194 0.0690 -0.0725 + 3299TIP3 H164520 6.631 1.704 7.230 0.1045 0.4236 -0.1992 + 3299TIP3 H264521 6.491 1.754 7.202 -0.5483 -1.4913 -0.4952 + 3300TIP3 OH264522 10.882 4.598 8.107 0.4374 0.1397 -0.1506 + 3300TIP3 H164523 10.901 4.607 8.014 0.5000 -0.1981 -0.1695 + 3300TIP3 H264524 10.955 4.547 8.142 0.7078 0.7521 0.1917 + 3301TIP3 OH264525 1.506 7.378 13.313 -0.0305 -0.2440 -0.6564 + 3301TIP3 H164526 1.427 7.411 13.355 -0.2994 -0.6597 -0.8216 + 3301TIP3 H264527 1.496 7.282 13.316 1.6149 -0.4388 1.5656 + 3302TIP3 OH264528 0.033 5.953 8.873 0.1078 -1.0628 -0.3346 + 3302TIP3 H164529 0.009 5.920 8.787 -1.6172 -1.3309 0.2094 + 3302TIP3 H264530 0.029 5.876 8.930 -0.5891 -0.5767 0.3013 + 3303TIP3 OH264531 8.177 5.798 10.265 -0.4453 -0.5876 -0.0771 + 3303TIP3 H164532 8.215 5.716 10.233 0.1901 0.4524 -2.1972 + 3303TIP3 H264533 8.239 5.866 10.235 -1.1212 0.7053 1.3222 + 3304TIP3 OH264534 1.982 8.141 13.033 0.2786 0.2160 -0.3227 + 3304TIP3 H164535 2.054 8.189 12.993 -0.3700 0.1958 -1.5442 + 3304TIP3 H264536 2.018 8.054 13.050 0.6607 0.3322 -0.5295 + 3305TIP3 OH264537 1.177 9.539 7.080 0.2740 0.5025 0.1230 + 3305TIP3 H164538 1.182 9.508 7.170 -0.0679 -0.5131 -0.1802 + 3305TIP3 H264539 1.106 9.603 7.080 1.0664 1.4081 0.7954 + 3306TIP3 OH264540 6.205 5.745 10.220 0.1734 0.9168 0.1203 + 3306TIP3 H164541 6.159 5.774 10.141 -0.7875 0.6682 0.5681 + 3306TIP3 H264542 6.142 5.688 10.264 0.5888 1.2714 1.2010 + 3307TIP3 OH264543 2.406 8.980 8.660 -0.4936 0.5853 -0.1805 + 3307TIP3 H164544 2.401 8.953 8.568 -0.0369 1.6748 -0.5448 + 3307TIP3 H264545 2.499 8.997 8.674 -0.2921 -1.2439 1.0047 + 3308TIP3 OH264546 8.311 8.545 8.669 -0.2375 -0.4488 -0.1847 + 3308TIP3 H164547 8.326 8.452 8.688 -0.9726 -0.5325 0.0289 + 3308TIP3 H264548 8.235 8.568 8.723 0.0454 0.3234 -0.1072 + 3309TIP3 OH264549 4.480 7.660 13.802 -0.0669 0.1852 -0.1070 + 3309TIP3 H164550 4.468 7.710 13.721 -0.8098 -0.0616 -0.1541 + 3309TIP3 H264551 4.533 7.584 13.775 -0.1355 0.2114 -0.3172 + 3310TIP3 OH264552 1.095 2.997 9.872 -0.8507 0.4232 0.1617 + 3310TIP3 H164553 1.045 2.915 9.873 0.6408 -0.5531 1.5756 + 3310TIP3 H264554 1.174 2.977 9.923 -0.1345 2.5757 0.0053 + 3311TIP3 OH264555 8.384 7.234 14.896 0.6548 0.0721 0.5659 + 3311TIP3 H164556 8.316 7.167 14.892 0.8042 -0.0361 -0.2315 + 3311TIP3 H264557 8.339 7.316 14.876 0.8918 -0.1064 -0.7995 + 3312TIP3 OH264558 7.732 4.270 12.985 -0.2512 -0.4153 0.2031 + 3312TIP3 H164559 7.725 4.210 12.910 -1.2291 0.6427 -0.5751 + 3312TIP3 H264560 7.824 4.297 12.985 -0.0626 -1.0301 -0.1212 + 3313TIP3 OH264561 9.478 1.383 10.757 0.1275 0.8503 -0.3190 + 3313TIP3 H164562 9.512 1.355 10.672 0.3761 -0.6907 0.2628 + 3313TIP3 H264563 9.384 1.367 10.752 0.3729 -1.1064 0.3252 + 3314TIP3 OH264564 0.478 5.522 12.722 -0.0613 -0.5477 0.2320 + 3314TIP3 H164565 0.489 5.429 12.701 0.7811 -0.0591 -1.7125 + 3314TIP3 H264566 0.508 5.568 12.644 -2.4197 1.3409 0.3075 + 3315TIP3 OH264567 10.965 10.300 9.798 -0.1484 -0.1041 -0.2010 + 3315TIP3 H164568 10.969 10.395 9.799 0.6236 -0.1201 1.6911 + 3315TIP3 H264569 10.888 10.280 9.745 -1.2998 1.6213 0.7334 + 3316TIP3 OH264570 5.774 8.233 13.035 -0.1442 0.1372 -0.4047 + 3316TIP3 H164571 5.718 8.277 13.098 -1.4018 0.9366 -2.0107 + 3316TIP3 H264572 5.719 8.220 12.958 0.9762 -1.9114 -0.9278 + 3317TIP3 OH264573 4.464 10.365 9.813 0.0671 0.2850 0.3872 + 3317TIP3 H164574 4.412 10.416 9.750 -0.2615 -0.0133 0.4154 + 3317TIP3 H264575 4.421 10.380 9.897 -1.1663 -1.4775 0.1431 + 3318TIP3 OH264576 9.359 4.040 12.209 0.1703 -0.0105 -0.3594 + 3318TIP3 H164577 9.265 4.052 12.196 0.3043 2.3081 0.3339 + 3318TIP3 H264578 9.366 3.986 12.288 -0.5662 -0.9324 -0.9127 + 3319TIP3 OH264579 1.212 6.970 12.172 0.2396 -0.2949 -0.1800 + 3319TIP3 H164580 1.202 7.040 12.237 -0.8042 -0.2247 -0.3977 + 3319TIP3 H264581 1.199 6.889 12.222 1.5138 -0.3706 0.0853 + 3320TIP3 OH264582 3.225 1.988 10.054 0.5508 0.3193 0.4791 + 3320TIP3 H164583 3.132 2.002 10.037 0.3754 -1.3226 -0.1769 + 3320TIP3 H264584 3.253 2.064 10.104 -0.9883 1.1608 0.1077 + 3321TIP3 OH264585 11.400 3.681 10.799 0.2806 -0.0105 -0.2852 + 3321TIP3 H164586 11.308 3.688 10.772 -0.0636 -0.3655 0.7424 + 3321TIP3 H264587 11.449 3.675 10.717 -0.7193 -1.1455 -0.8209 + 3322TIP3 OH264588 2.802 9.630 8.577 0.0316 -0.9715 0.1202 + 3322TIP3 H164589 2.712 9.615 8.603 0.1753 1.2097 2.1696 + 3322TIP3 H264590 2.848 9.650 8.659 1.8117 0.4620 -1.1460 + 3323TIP3 OH264591 11.262 2.315 7.724 -0.3425 0.4013 0.9157 + 3323TIP3 H164592 11.177 2.274 7.736 -0.7414 1.0902 0.5285 + 3323TIP3 H264593 11.325 2.254 7.763 -1.0355 0.0066 1.4198 + 3324TIP3 OH264594 3.432 1.554 11.119 -0.7594 0.4878 -0.5550 + 3324TIP3 H164595 3.485 1.477 11.141 -1.3532 0.2295 0.0183 + 3324TIP3 H264596 3.482 1.599 11.051 -0.7224 -0.7555 -1.3852 + 3325TIP3 OH264597 9.653 5.405 13.592 0.0384 0.0743 -0.3058 + 3325TIP3 H164598 9.699 5.438 13.669 0.3273 -0.9245 -0.0462 + 3325TIP3 H264599 9.599 5.333 13.624 0.4106 -0.5653 -1.0900 + 3326TIP3 OH264600 11.251 5.529 8.352 -0.0066 -0.0274 -0.1395 + 3326TIP3 H164601 11.266 5.491 8.438 -0.5018 -1.1056 -0.5119 + 3326TIP3 H264602 11.195 5.605 8.369 -0.2194 -0.3154 0.4702 + 3327TIP3 OH264603 6.271 4.481 11.706 0.2319 -0.3451 0.2540 + 3327TIP3 H164604 6.241 4.568 11.731 1.2105 0.2856 -0.6562 + 3327TIP3 H264605 6.221 4.460 11.628 -0.4736 -0.8935 0.8468 + 3328TIP3 OH264606 8.967 2.927 11.067 -0.3880 -0.6821 -0.6596 + 3328TIP3 H164607 8.900 2.979 11.022 -0.1480 -0.7947 -1.1607 + 3328TIP3 H264608 8.917 2.861 11.115 -0.8000 1.0003 1.3639 + 3329TIP3 OH264609 0.134 6.686 9.567 0.5054 -0.2211 0.1564 + 3329TIP3 H164610 0.120 6.776 9.539 0.3603 -0.5857 -1.0288 + 3329TIP3 H264611 0.065 6.670 9.632 0.0254 0.2771 -0.2167 + 3330TIP3 OH264612 8.090 2.207 12.651 0.0226 0.0301 0.8386 + 3330TIP3 H164613 8.053 2.123 12.679 -1.0973 0.2704 0.1367 + 3330TIP3 H264614 8.113 2.193 12.560 -0.2177 0.4993 0.7048 + 3331TIP3 OH264615 9.040 8.842 11.477 0.1404 0.2984 0.1202 + 3331TIP3 H164616 9.057 8.754 11.443 -0.0624 -0.2147 1.2994 + 3331TIP3 H264617 9.123 8.888 11.468 0.3775 -0.1562 -0.0762 + 3332TIP3 OH264618 8.920 3.579 13.081 -0.1310 0.3812 0.3928 + 3332TIP3 H164619 8.888 3.502 13.128 -1.1191 0.4173 -0.2139 + 3332TIP3 H264620 8.860 3.649 13.106 -0.1832 0.5849 -0.3006 + 3333TIP3 OH264621 1.193 11.085 11.341 0.0115 0.3175 -0.3313 + 3333TIP3 H164622 1.164 11.173 11.364 0.4348 0.4653 -0.3522 + 3333TIP3 H264623 1.276 11.098 11.294 0.3790 -0.1221 0.1783 + 3334TIP3 OH264624 0.876 7.421 12.713 0.0830 0.1628 -0.4031 + 3334TIP3 H164625 0.805 7.440 12.652 1.4071 0.0114 -2.0657 + 3334TIP3 H264626 0.951 7.469 12.678 0.8330 0.2995 1.2872 + 3335TIP3 OH264627 4.465 9.647 9.142 -0.3157 0.5826 0.2843 + 3335TIP3 H164628 4.558 9.670 9.144 -0.3780 1.2452 -1.8332 + 3335TIP3 H264629 4.420 9.730 9.157 -0.5974 0.1722 1.8486 + 3336TIP3 OH264630 5.242 5.614 8.362 0.4861 -0.1043 0.1336 + 3336TIP3 H164631 5.213 5.527 8.388 0.5688 -0.2149 -0.1406 + 3336TIP3 H264632 5.163 5.667 8.360 0.7143 0.4715 2.7253 + 3337TIP3 OH264633 5.007 4.864 7.350 0.2498 -0.1617 0.3445 + 3337TIP3 H164634 4.924 4.912 7.350 0.6424 0.6105 -1.5300 + 3337TIP3 H264635 4.996 4.798 7.282 1.2167 0.0720 -0.0526 + 3338TIP3 OH264636 6.919 9.062 11.706 -0.5518 0.1927 0.2844 + 3338TIP3 H164637 6.913 8.985 11.650 0.6065 0.4092 -0.1504 + 3338TIP3 H264638 6.838 9.111 11.688 0.5452 1.1822 -2.6026 + 3339TIP3 OH264639 2.502 7.102 10.317 0.2674 0.4406 -0.0208 + 3339TIP3 H164640 2.481 7.069 10.230 0.8805 0.0089 -0.0066 + 3339TIP3 H264641 2.457 7.042 10.377 -1.7953 1.8533 -0.0393 + 3340TIP3 OH264642 3.435 9.608 12.155 0.1090 -0.5366 0.1614 + 3340TIP3 H164643 3.414 9.604 12.061 1.0759 -2.3820 -0.0262 + 3340TIP3 H264644 3.426 9.700 12.178 -2.0076 -0.3092 -1.3017 + 3341TIP3 OH264645 7.778 9.109 11.022 0.0147 -0.0931 -0.3860 + 3341TIP3 H164646 7.858 9.075 11.061 0.0533 -0.6932 -0.9651 + 3341TIP3 H264647 7.783 9.083 10.930 -1.5538 -1.5015 -0.1324 + 3342TIP3 OH264648 5.021 2.008 11.464 -0.1986 0.3479 -0.4006 + 3342TIP3 H164649 4.951 1.954 11.502 -0.0283 1.0218 0.9541 + 3342TIP3 H264650 4.976 2.087 11.434 0.1030 1.4606 1.8523 + 3343TIP3 OH264651 9.579 10.121 10.090 0.1945 -0.2611 0.4675 + 3343TIP3 H164652 9.576 10.074 10.007 -1.1331 1.3420 -0.4492 + 3343TIP3 H264653 9.640 10.193 10.075 0.8085 -0.5994 1.2667 + 3344TIP3 OH264654 8.818 0.371 12.067 -0.7818 -0.2397 0.4779 + 3344TIP3 H164655 8.843 0.288 12.108 1.7508 0.3667 0.2750 + 3344TIP3 H264656 8.794 0.347 11.978 1.8367 -0.5997 -0.2023 + 3345TIP3 OH264657 3.716 6.875 12.658 -0.4037 -0.5115 0.7185 + 3345TIP3 H164658 3.718 6.970 12.653 -0.1009 -0.5520 -2.5576 + 3345TIP3 H264659 3.796 6.847 12.614 -1.5142 -2.2356 -0.3597 + 3346TIP3 OH264660 1.092 11.216 12.078 -0.6476 0.0693 0.0749 + 3346TIP3 H164661 1.136 11.209 11.993 0.9010 0.8327 0.7711 + 3346TIP3 H264662 1.001 11.237 12.056 -0.3906 -0.1931 -1.3882 + 3347TIP3 OH264663 5.612 5.594 11.290 -0.2370 -0.0762 -0.2863 + 3347TIP3 H164664 5.599 5.556 11.203 -0.3274 0.8252 -0.6676 + 3347TIP3 H264665 5.608 5.518 11.349 0.9469 -0.8436 -1.1594 + 3348TIP3 OH264666 9.500 4.546 11.421 0.0887 -0.2045 0.3618 + 3348TIP3 H164667 9.550 4.513 11.347 -0.0353 -1.1644 0.7019 + 3348TIP3 H264668 9.427 4.593 11.381 0.5389 0.1124 -0.1208 + 3349TIP3 OH264669 8.439 9.065 7.776 -0.4986 0.3377 0.2364 + 3349TIP3 H164670 8.499 9.124 7.730 -0.1251 0.6803 1.1341 + 3349TIP3 H264671 8.487 8.982 7.783 -0.3646 0.4299 0.4210 + 3350TIP3 OH264672 2.179 7.796 9.055 0.5492 -0.0831 -0.1248 + 3350TIP3 H164673 2.174 7.700 9.061 -0.0599 -0.1224 -1.0576 + 3350TIP3 H264674 2.145 7.816 8.968 -0.9392 1.0941 0.6830 + 3351TIP3 OH264675 5.959 2.065 10.310 -0.6457 -0.6679 0.1676 + 3351TIP3 H164676 5.938 2.154 10.281 -0.6944 -0.6980 0.1088 + 3351TIP3 H264677 5.877 2.016 10.298 -0.7129 -0.6402 0.5163 + 3352TIP3 OH264678 9.982 0.420 8.989 0.4273 0.2672 0.0889 + 3352TIP3 H164679 9.904 0.465 9.023 -0.9380 -1.1283 -1.0425 + 3352TIP3 H264680 9.998 0.349 9.051 -0.3670 -0.5690 -0.6246 + 3353TIP3 OH264681 4.463 11.344 11.968 -0.3016 -0.4337 -0.5089 + 3353TIP3 H164682 4.462 11.408 12.039 0.5076 -0.6252 -0.3222 + 3353TIP3 H264683 4.555 11.336 11.943 -0.6617 0.3032 -2.2053 + 3354TIP3 OH264684 6.436 5.757 12.707 0.0271 -0.4621 0.0218 + 3354TIP3 H164685 6.343 5.774 12.691 -0.1068 -0.6371 0.5842 + 3354TIP3 H264686 6.454 5.797 12.792 0.7207 0.4641 -0.5477 + 3355TIP3 OH264687 1.489 2.463 11.168 0.8591 -0.0742 0.1559 + 3355TIP3 H164688 1.441 2.539 11.199 1.3607 0.9911 -1.5421 + 3355TIP3 H264689 1.581 2.483 11.187 0.9119 -0.6956 0.5771 + 3356TIP3 OH264690 9.942 9.623 8.136 0.3561 -0.4717 0.9837 + 3356TIP3 H164691 9.985 9.545 8.101 -0.3330 -0.7433 0.7346 + 3356TIP3 H264692 9.865 9.589 8.183 -1.6242 0.2092 -1.5863 + 3357TIP3 OH264693 2.950 4.493 11.667 -0.0020 -0.3048 0.7587 + 3357TIP3 H164694 2.855 4.503 11.679 0.0319 1.1129 0.0381 + 3357TIP3 H264695 2.966 4.399 11.679 -1.0733 -0.2156 3.6893 + 3358TIP3 OH264696 4.417 6.472 7.753 -0.2916 -0.0111 0.0233 + 3358TIP3 H164697 4.508 6.477 7.725 -0.4781 -1.0472 -0.8116 + 3358TIP3 H264698 4.420 6.422 7.835 -0.0571 0.5071 0.3395 + 3359TIP3 OH264699 1.446 5.907 13.705 -0.5577 0.5453 0.2736 + 3359TIP3 H164700 1.421 5.927 13.795 -1.2960 -0.7758 0.3791 + 3359TIP3 H264701 1.539 5.929 13.701 -0.0450 -1.1027 1.9021 + 3360TIP3 OH264702 9.184 4.557 12.507 0.1846 0.3220 0.0735 + 3360TIP3 H164703 9.231 4.613 12.570 0.0568 0.6896 -0.1525 + 3360TIP3 H264704 9.149 4.619 12.443 -0.5836 0.0506 0.2246 + 3361TIP3 OH264705 3.446 0.418 14.191 0.6114 -0.2156 0.1880 + 3361TIP3 H164706 3.455 0.462 14.107 1.2919 0.0800 0.4062 + 3361TIP3 H264707 3.482 0.481 14.254 0.6888 -0.6886 0.6186 + 3362TIP3 OH264708 1.295 8.293 8.556 -0.1433 0.3700 -0.2074 + 3362TIP3 H164709 1.357 8.227 8.524 -0.4832 0.3788 -0.9012 + 3362TIP3 H264710 1.350 8.362 8.594 0.2614 0.2757 -0.6175 + 3363TIP3 OH264711 8.860 3.825 13.627 -0.5353 -0.5758 -0.3157 + 3363TIP3 H164712 8.922 3.768 13.582 -0.4655 -0.8692 0.1526 + 3363TIP3 H264713 8.869 3.804 13.719 0.7157 1.4011 0.0761 + 3364TIP3 OH264714 8.644 6.752 12.878 -0.5473 -0.1510 0.3686 + 3364TIP3 H164715 8.623 6.763 12.971 -0.1098 -1.8303 0.6913 + 3364TIP3 H264716 8.728 6.797 12.867 -0.5125 -0.0971 0.8231 + 3365TIP3 OH264717 1.139 5.110 9.124 0.1346 -0.1112 -0.0573 + 3365TIP3 H164718 1.157 5.203 9.141 -0.3418 -0.1117 0.4793 + 3365TIP3 H264719 1.186 5.091 9.043 -1.4762 1.1409 -1.3559 + 3366TIP3 OH264720 4.450 0.563 10.067 -0.4330 -0.0856 0.1261 + 3366TIP3 H164721 4.470 0.471 10.052 -0.4789 -0.0170 -0.3792 + 3366TIP3 H264722 4.355 0.570 10.054 -0.2943 0.2090 -0.8333 + 3367TIP3 OH264723 2.140 1.791 11.749 0.1608 -0.0329 -0.3226 + 3367TIP3 H164724 2.111 1.831 11.831 0.6446 1.1758 -0.7099 + 3367TIP3 H264725 2.118 1.698 11.758 -0.5199 0.2206 0.8374 + 3368TIP3 OH264726 6.332 5.832 13.352 0.1075 0.4449 -0.2612 + 3368TIP3 H164727 6.400 5.824 13.419 -0.1844 -0.5471 -0.0622 + 3368TIP3 H264728 6.304 5.742 13.336 -3.3208 0.9551 1.9170 + 3369TIP3 OH264729 7.259 1.719 10.394 -0.3208 0.3089 0.5210 + 3369TIP3 H164730 7.197 1.653 10.361 -1.5769 1.4102 0.6110 + 3369TIP3 H264731 7.255 1.710 10.489 0.2185 -0.0966 0.5128 + 3370TIP3 OH264732 10.371 7.628 9.097 0.3628 0.2715 -0.0723 + 3370TIP3 H164733 10.351 7.537 9.118 -1.0997 -0.4646 -3.9108 + 3370TIP3 H264734 10.295 7.677 9.126 0.0884 -0.1018 -0.1595 + 3371TIP3 OH264735 0.771 4.044 11.433 0.4736 0.2186 -0.0392 + 3371TIP3 H164736 0.864 4.068 11.437 0.5672 -0.2400 0.6530 + 3371TIP3 H264737 0.763 3.970 11.492 -0.5176 0.8390 0.6266 + 3372TIP3 OH264738 0.480 10.998 12.266 0.0934 0.1081 -0.1848 + 3372TIP3 H164739 0.525 10.971 12.346 -0.9639 0.8929 0.7081 + 3372TIP3 H264740 0.529 10.956 12.195 1.4774 -0.0428 0.8181 + 3373TIP3 OH264741 8.331 3.483 8.047 -0.0287 -0.2789 -0.3510 + 3373TIP3 H164742 8.393 3.552 8.069 0.2572 -0.7529 0.3595 + 3373TIP3 H264743 8.245 3.526 8.050 0.1468 0.0473 0.0845 + 3374TIP3 OH264744 9.723 4.947 12.456 0.1401 -0.1037 0.2242 + 3374TIP3 H164745 9.628 4.940 12.450 0.2128 -1.0721 0.1472 + 3374TIP3 H264746 9.750 4.875 12.513 0.9801 -0.8890 -1.1266 + 3375TIP3 OH264747 8.303 5.071 11.881 -0.0497 -0.6367 0.5040 + 3375TIP3 H164748 8.397 5.067 11.898 0.2772 -2.3998 -1.2703 + 3375TIP3 H264749 8.296 5.130 11.805 -0.2688 -1.1443 0.1269 + 3376TIP3 OH264750 1.783 10.407 9.241 0.0827 0.2254 0.0095 + 3376TIP3 H164751 1.714 10.354 9.201 -0.6201 0.8688 0.3508 + 3376TIP3 H264752 1.737 10.467 9.299 1.0461 -0.3533 1.4326 + 3377TIP3 OH264753 2.573 0.952 12.851 -0.3146 -0.0804 -0.4212 + 3377TIP3 H164754 2.584 0.879 12.790 1.8890 -0.1477 -0.0330 + 3377TIP3 H264755 2.508 0.922 12.914 0.3905 -1.6598 -0.4028 + 3378TIP3 OH264756 5.801 5.437 14.870 0.4657 0.3152 0.0792 + 3378TIP3 H164757 5.803 5.455 14.964 0.2525 0.0357 0.1394 + 3378TIP3 H264758 5.757 5.513 14.832 1.3187 0.8273 0.1083 + 3379TIP3 OH264759 2.859 6.740 11.087 -0.3887 0.1353 -0.4250 + 3379TIP3 H164760 2.918 6.794 11.035 -0.6986 -1.7438 -2.8871 + 3379TIP3 H264761 2.873 6.770 11.177 1.8918 1.9645 -1.2781 + 3380TIP3 OH264762 10.272 4.800 13.990 0.5826 0.3759 0.0584 + 3380TIP3 H164763 10.307 4.730 14.043 0.4840 0.3834 0.1342 + 3380TIP3 H264764 10.348 4.854 13.967 0.3781 1.4617 1.7929 + 3381TIP3 OH264765 7.051 9.485 7.611 -0.4344 0.0176 0.2889 + 3381TIP3 H164766 7.041 9.509 7.519 -0.1290 0.5432 0.3931 + 3381TIP3 H264767 6.963 9.492 7.648 -0.2952 1.3347 0.4020 + 3382TIP3 OH264768 8.247 4.302 12.794 0.1131 -0.1020 -0.7582 + 3382TIP3 H164769 8.333 4.341 12.810 0.9306 -2.3088 0.5589 + 3382TIP3 H264770 8.265 4.213 12.765 -1.7389 -0.4973 -0.8198 + 3383TIP3 OH264771 11.283 11.561 8.143 -0.0322 0.0331 -0.1054 + 3383TIP3 H164772 11.252 11.487 8.195 -0.0942 0.2460 0.1603 + 3383TIP3 H264773 11.221 11.568 8.071 -1.4871 1.3736 1.2089 + 3384TIP3 OH264774 11.069 8.971 10.095 -0.5224 -0.1343 -0.3103 + 3384TIP3 H164775 11.022 8.892 10.123 2.3638 -1.4945 1.1845 + 3384TIP3 H264776 11.128 8.990 10.168 1.6582 1.0501 -2.2580 + 3385TIP3 OH264777 1.124 8.031 8.328 0.0786 0.3349 -0.2388 + 3385TIP3 H164778 1.111 7.959 8.389 -0.2916 0.7032 0.1309 + 3385TIP3 H264779 1.219 8.043 8.324 0.1160 0.1414 0.0736 + 3386TIP3 OH264780 0.527 0.807 12.033 -0.5888 -0.6664 -0.0090 + 3386TIP3 H164781 0.449 0.845 12.073 0.6016 0.5856 1.2351 + 3386TIP3 H264782 0.579 0.776 12.108 1.4604 1.2397 -0.5193 + 3387TIP3 OH264783 7.397 3.944 9.399 0.3949 -0.1944 0.1686 + 3387TIP3 H164784 7.361 4.021 9.444 0.6758 -0.0816 0.2044 + 3387TIP3 H264785 7.321 3.890 9.380 0.0546 0.6143 -0.8689 + 3388TIP3 OH264786 1.694 6.112 13.498 -0.1222 0.4614 -0.2206 + 3388TIP3 H164787 1.654 6.199 13.500 1.5604 1.4698 -3.1663 + 3388TIP3 H264788 1.656 6.071 13.420 -0.8685 -1.5035 1.1096 + 3389TIP3 OH264789 3.097 7.999 8.120 -0.1629 0.0070 0.5969 + 3389TIP3 H164790 3.060 8.018 8.033 3.2055 -2.3234 -1.5676 + 3389TIP3 H264791 3.169 8.061 8.129 -0.3263 0.0537 1.6421 + 3390TIP3 OH264792 5.451 5.891 8.927 -0.4775 -0.1785 0.3593 + 3390TIP3 H164793 5.449 5.955 8.998 0.3540 0.4243 -0.1360 + 3390TIP3 H264794 5.403 5.932 8.855 0.7932 0.2756 -0.2526 + 3391TIP3 OH264795 11.398 10.271 10.407 -0.4342 -0.8201 0.3636 + 3391TIP3 H164796 11.451 10.346 10.381 -1.0160 -0.2358 0.8302 + 3391TIP3 H264797 11.439 10.196 10.363 -0.2177 -0.1459 -0.6195 + 3392TIP3 OH264798 10.591 3.168 8.604 0.0578 -0.2421 0.0734 + 3392TIP3 H164799 10.602 3.179 8.509 -0.6177 0.3011 0.0511 + 3392TIP3 H264800 10.499 3.145 8.615 0.0504 0.0467 0.6317 + 3393TIP3 OH264801 4.142 5.848 10.795 0.5350 -0.4648 -0.3793 + 3393TIP3 H164802 4.111 5.787 10.728 1.0806 0.3241 -1.3630 + 3393TIP3 H264803 4.062 5.872 10.843 0.0350 -0.5780 -1.1322 + 3394TIP3 OH264804 7.074 2.993 7.732 -0.1738 -0.2364 0.5549 + 3394TIP3 H164805 7.041 2.949 7.811 -1.3955 0.9391 0.7474 + 3394TIP3 H264806 7.142 3.052 7.764 1.3174 -1.7625 0.3233 + 3395TIP3 OH264807 3.687 6.941 13.773 -0.6104 -0.4478 1.2008 + 3395TIP3 H164808 3.643 7.021 13.745 -0.2014 -0.3793 0.7442 + 3395TIP3 H264809 3.748 6.970 13.841 1.7670 0.1813 -1.0205 + 3396TIP3 OH264810 8.090 10.320 9.632 0.3565 -0.0167 -0.0573 + 3396TIP3 H164811 8.061 10.253 9.570 1.1057 -1.7368 1.3728 + 3396TIP3 H264812 8.079 10.280 9.718 -1.5134 2.6062 1.0698 + 3397TIP3 OH264813 5.071 10.270 14.057 -0.3787 -0.1533 -0.0683 + 3397TIP3 H164814 5.121 10.349 14.079 0.0710 -0.6080 0.5850 + 3397TIP3 H264815 5.016 10.255 14.134 -0.9180 -0.1277 -0.4453 + 3398TIP3 OH264816 7.141 4.155 11.268 -0.6247 0.8746 0.3392 + 3398TIP3 H164817 7.189 4.228 11.230 0.0985 -0.1843 -0.8812 + 3398TIP3 H264818 7.208 4.094 11.298 -1.2053 0.3653 0.6394 + 3399TIP3 OH264819 0.358 1.984 12.624 0.4316 -0.3630 0.3567 + 3399TIP3 H164820 0.427 1.919 12.640 0.2566 -0.5661 0.2958 + 3399TIP3 H264821 0.283 1.952 12.673 0.2486 -0.3704 0.0783 + 3400TIP3 OH264822 9.813 5.655 8.890 -0.3661 -0.2647 -0.5111 + 3400TIP3 H164823 9.869 5.725 8.855 0.6426 -0.8444 -0.1103 + 3400TIP3 H264824 9.866 5.576 8.882 -0.7350 -0.6707 0.8324 + 3401TIP3 OH264825 1.755 2.971 7.157 0.0074 0.3822 -0.2218 + 3401TIP3 H164826 1.734 3.014 7.074 0.4043 1.6696 0.3276 + 3401TIP3 H264827 1.675 2.981 7.209 -0.5579 -1.1825 -0.7114 + 3402TIP3 OH264828 2.513 5.898 9.664 0.2907 -0.4885 0.0921 + 3402TIP3 H164829 2.430 5.894 9.711 1.2971 0.3480 2.0881 + 3402TIP3 H264830 2.511 5.983 9.619 0.5400 0.1251 1.1898 + 3403TIP3 OH264831 0.799 2.721 8.187 0.1155 0.2593 -0.3111 + 3403TIP3 H164832 0.722 2.741 8.133 1.1834 1.0270 -1.6210 + 3403TIP3 H264833 0.789 2.629 8.211 0.0274 -0.3686 -2.5780 + 3404TIP3 OH264834 5.299 5.448 12.818 0.6709 0.2804 -0.2049 + 3404TIP3 H164835 5.292 5.511 12.889 1.5890 -0.4717 0.5855 + 3404TIP3 H264836 5.347 5.375 12.856 -0.4578 -0.9546 -1.0572 + 3405TIP3 OH264837 3.979 1.159 7.397 -0.6085 -0.4327 0.8974 + 3405TIP3 H164838 3.949 1.069 7.384 -0.0657 -0.5186 0.1595 + 3405TIP3 H264839 3.899 1.210 7.402 -0.9152 -0.9069 0.8942 + 3406TIP3 OH264840 9.863 2.701 13.454 -0.3073 0.0290 -0.2338 + 3406TIP3 H164841 9.851 2.740 13.540 0.8597 0.6385 -0.3212 + 3406TIP3 H264842 9.778 2.707 13.412 -0.7422 0.2530 0.6609 + 3407TIP3 OH264843 6.881 9.570 13.685 -1.1224 0.0885 0.0703 + 3407TIP3 H164844 6.794 9.567 13.646 -0.5348 -1.4612 -1.2605 + 3407TIP3 H264845 6.935 9.616 13.620 -0.9427 1.1587 0.9416 + 3408TIP3 OH264846 1.364 3.810 8.902 0.4694 -0.0142 -0.0178 + 3408TIP3 H164847 1.456 3.818 8.928 0.4450 2.2105 -0.3776 + 3408TIP3 H264848 1.317 3.861 8.968 -0.3805 -0.2017 -0.4699 + 3409TIP3 OH264849 6.520 6.262 10.222 -0.0372 -0.3454 0.0869 + 3409TIP3 H164850 6.616 6.266 10.221 0.1052 -2.3272 0.8350 + 3409TIP3 H264851 6.492 6.339 10.173 1.9794 -0.9016 -2.0984 + 3410TIP3 OH264852 9.011 2.795 12.114 -0.8524 0.0464 0.2257 + 3410TIP3 H164853 9.072 2.728 12.144 -0.4863 1.1089 1.9855 + 3410TIP3 H264854 9.025 2.800 12.019 0.3732 -1.1107 0.3245 + 3411TIP3 OH264855 7.039 10.008 8.869 -0.7325 0.1810 0.2439 + 3411TIP3 H164856 7.100 9.950 8.822 0.5937 -0.6146 2.7470 + 3411TIP3 H264857 7.013 10.073 8.804 2.1199 0.0397 -1.2111 + 3412TIP3 OH264858 5.661 5.759 12.122 0.3638 0.5026 0.3861 + 3412TIP3 H164859 5.594 5.707 12.166 0.2394 0.1857 -0.1666 + 3412TIP3 H264860 5.742 5.737 12.168 -0.1134 2.0411 2.0599 + 3413TIP3 OH264861 1.274 3.616 9.221 -0.0647 -0.7152 -0.1051 + 3413TIP3 H164862 1.310 3.705 9.220 2.4791 -1.6478 0.7061 + 3413TIP3 H264863 1.227 3.608 9.138 -0.7586 1.4915 -0.0105 + 3414TIP3 OH264864 1.130 10.889 11.512 0.1002 0.6463 -0.3356 + 3414TIP3 H164865 1.103 10.939 11.590 4.1636 1.1924 0.9847 + 3414TIP3 H264866 1.139 10.954 11.443 1.5964 1.1342 0.2886 + 3415TIP3 OH264867 9.783 3.504 13.491 0.0040 0.0585 -0.1534 + 3415TIP3 H164868 9.765 3.467 13.577 1.7396 0.8545 0.5900 + 3415TIP3 H264869 9.834 3.437 13.446 0.1334 0.1363 -0.1205 + 3416TIP3 OH264870 8.504 4.857 9.338 -0.4442 0.1075 0.3469 + 3416TIP3 H164871 8.416 4.823 9.322 -0.0649 -0.2378 -1.2813 + 3416TIP3 H264872 8.562 4.788 9.303 0.4376 0.7379 0.5375 + 3417TIP3 OH264873 3.086 5.114 10.716 -0.0594 0.6214 -0.2066 + 3417TIP3 H164874 3.127 5.199 10.701 -0.5636 0.8882 -0.0996 + 3417TIP3 H264875 3.029 5.128 10.792 -0.0565 0.1573 -0.1156 + 3418TIP3 OH264876 3.044 7.506 13.573 0.4830 0.6147 -0.5129 + 3418TIP3 H164877 3.038 7.452 13.493 1.4724 3.6597 -2.8235 + 3418TIP3 H264878 3.134 7.536 13.575 0.7014 0.0630 2.2914 + 3419TIP3 OH264879 1.966 1.296 8.399 0.5374 0.2645 0.4446 + 3419TIP3 H164880 2.049 1.339 8.422 1.2171 -0.1936 -1.0466 + 3419TIP3 H264881 1.965 1.217 8.453 1.1543 0.1924 0.3658 + 3420TIP3 OH264882 9.150 1.262 11.538 -0.7281 -0.4080 -0.0368 + 3420TIP3 H164883 9.222 1.200 11.545 -1.4886 -1.6485 -2.3709 + 3420TIP3 H264884 9.160 1.301 11.451 -0.9999 1.8938 0.8780 + 3421TIP3 OH264885 10.548 7.823 14.569 -0.1189 -0.0698 0.0525 + 3421TIP3 H164886 10.516 7.823 14.659 -0.0437 -3.1280 0.1861 + 3421TIP3 H264887 10.641 7.802 14.577 0.3934 1.7644 -0.6774 + 3422TIP3 OH264888 5.926 10.109 10.223 0.5754 -0.0496 0.6558 + 3422TIP3 H164889 5.885 10.067 10.299 -2.5272 0.9616 -0.3187 + 3422TIP3 H264890 5.889 10.064 10.148 1.0825 1.0913 -0.3146 + 3423TIP3 OH264891 9.787 2.166 12.952 -0.1338 -0.1798 -0.2378 + 3423TIP3 H164892 9.702 2.190 12.989 -0.9647 -1.6501 -1.0990 + 3423TIP3 H264893 9.783 2.195 12.861 -0.6375 -2.2078 -0.9139 + 3424TIP3 OH264894 7.605 4.423 10.211 -0.0864 -0.6964 0.3302 + 3424TIP3 H164895 7.592 4.366 10.135 0.1695 0.6959 -0.7978 + 3424TIP3 H264896 7.700 4.439 10.212 -0.0540 -0.9193 1.1164 + 3425TIP3 OH264897 0.634 1.632 12.169 -0.2649 -0.2189 -0.4654 + 3425TIP3 H164898 0.697 1.624 12.241 1.5043 0.2886 -1.8885 + 3425TIP3 H264899 0.548 1.627 12.212 0.7142 -0.9461 1.5475 + 3426TIP3 OH264900 7.895 10.091 10.743 0.4181 -0.3372 -0.1145 + 3426TIP3 H164901 7.898 10.179 10.781 -0.8391 -0.8030 1.1710 + 3426TIP3 H264902 7.986 10.065 10.735 0.7783 0.7314 0.3834 + 3427TIP3 OH264903 7.133 4.176 12.827 0.2082 0.4028 0.3858 + 3427TIP3 H164904 7.089 4.092 12.814 3.1022 -1.2960 0.6592 + 3427TIP3 H264905 7.198 4.158 12.895 0.8647 2.8960 0.4877 + 3428TIP3 OH264906 5.759 1.893 8.694 0.3116 -0.0369 -0.0801 + 3428TIP3 H164907 5.763 1.930 8.606 -0.4608 -1.0203 -0.5416 + 3428TIP3 H264908 5.674 1.922 8.728 0.5996 0.3265 0.3487 + 3429TIP3 OH264909 10.078 5.940 14.865 0.3996 -0.2751 -0.0833 + 3429TIP3 H164910 10.071 6.033 14.882 0.2068 -0.4114 0.6249 + 3429TIP3 H264911 10.171 5.921 14.871 1.1626 0.6903 -4.8920 + 3430TIP3 OH264912 3.051 11.513 13.818 -0.1745 0.1850 -0.0709 + 3430TIP3 H164913 3.009 11.590 13.856 0.4593 0.4550 0.0955 + 3430TIP3 H264914 3.131 11.547 13.776 0.5565 -0.4897 0.7325 + 3431TIP3 OH264915 1.516 3.715 11.524 -0.5373 0.2242 -0.4296 + 3431TIP3 H164916 1.476 3.801 11.509 0.5868 0.7226 -0.6660 + 3431TIP3 H264917 1.443 3.653 11.519 -1.7240 1.3360 1.7399 + 3432TIP3 OH264918 8.270 2.675 13.503 0.4730 -0.1889 0.5291 + 3432TIP3 H164919 8.206 2.608 13.478 1.8705 -1.5319 0.3225 + 3432TIP3 H264920 8.249 2.696 13.594 1.0558 -2.2893 1.2144 + 3433TIP3 OH264921 0.359 6.642 8.551 -0.5813 0.7020 0.1518 + 3433TIP3 H164922 0.371 6.548 8.538 0.1464 0.7943 0.1476 + 3433TIP3 H264923 0.325 6.650 8.640 -0.1252 0.4718 0.3480 + 3434TIP3 OH264924 10.566 1.179 8.745 -0.0348 0.4268 0.4900 + 3434TIP3 H164925 10.560 1.275 8.741 -1.8704 0.3469 0.7849 + 3434TIP3 H264926 10.615 1.155 8.666 -0.8391 1.5150 -0.3694 + 3435TIP3 OH264927 5.061 4.645 9.484 -0.1135 -0.7114 0.1978 + 3435TIP3 H164928 5.066 4.652 9.389 -2.1351 1.7727 0.1510 + 3435TIP3 H264929 5.131 4.702 9.516 0.6982 -1.7067 0.2357 + 3436TIP3 OH264930 11.554 4.185 12.032 0.0242 -0.1620 0.2626 + 3436TIP3 H164931 11.517 4.263 12.073 -1.8051 -0.7690 -0.1252 + 3436TIP3 H264932 11.489 4.160 11.966 0.8758 -1.6381 -0.0558 + 3437TIP3 OH264933 6.827 0.372 10.337 0.1478 0.2220 0.2515 + 3437TIP3 H164934 6.800 0.292 10.292 2.0987 0.4412 -1.4654 + 3437TIP3 H264935 6.800 0.358 10.428 -0.5305 -1.9118 -0.2149 + 3438TIP3 OH264936 2.558 3.054 8.791 0.3439 -0.3919 0.1307 + 3438TIP3 H164937 2.648 3.044 8.759 0.3345 0.4563 -0.1982 + 3438TIP3 H264938 2.565 3.120 8.860 -0.2451 0.8971 -0.9926 + 3439TIP3 OH264939 7.120 4.479 14.318 -0.7341 0.3946 0.0272 + 3439TIP3 H164940 7.038 4.497 14.272 0.7004 0.1463 -2.8551 + 3439TIP3 H264941 7.182 4.542 14.281 1.0385 -1.3047 -0.0430 + 3440TIP3 OH264942 0.867 5.900 11.510 1.1477 -0.2488 0.2629 + 3440TIP3 H164943 0.793 5.843 11.526 -0.0460 1.4433 1.1165 + 3440TIP3 H264944 0.883 5.892 11.415 0.6257 -1.4820 0.2641 + 3441TIP3 OH264945 11.525 4.590 9.864 0.4874 -0.9171 0.0115 + 3441TIP3 H164946 11.445 4.545 9.892 0.0719 -0.0481 0.2371 + 3441TIP3 H264947 11.494 4.672 9.827 1.2052 -1.0576 -0.9070 + 3442TIP3 OH264948 6.340 1.623 11.867 0.0346 -0.1298 -0.1332 + 3442TIP3 H164949 6.298 1.685 11.926 0.3295 -0.4403 0.4108 + 3442TIP3 H264950 6.274 1.605 11.801 -0.2134 0.4115 -0.0384 + 3443TIP3 OH264951 10.843 7.282 9.595 -0.0760 0.0480 -0.5301 + 3443TIP3 H164952 10.841 7.372 9.627 -0.6155 -0.4647 0.9633 + 3443TIP3 H264953 10.754 7.266 9.563 0.0572 0.0859 -0.9246 + 3444TIP3 OH264954 9.324 0.693 9.845 0.5687 0.7818 0.0196 + 3444TIP3 H164955 9.329 0.728 9.934 1.7080 -1.0771 0.7628 + 3444TIP3 H264956 9.400 0.634 9.839 -1.5445 -2.0692 -0.8097 + 3445TIP3 OH264957 5.653 4.741 13.476 0.4658 0.5575 0.2378 + 3445TIP3 H164958 5.580 4.751 13.415 -0.2196 0.2105 0.9972 + 3445TIP3 H264959 5.727 4.781 13.430 0.1007 -0.2127 -1.0630 + 3446TIP3 OH264960 0.870 2.419 7.433 0.4695 0.0964 0.2858 + 3446TIP3 H164961 0.818 2.452 7.360 0.1603 -1.4401 -0.2378 + 3446TIP3 H264962 0.961 2.426 7.403 0.4037 0.3946 0.1536 + 3447TIP3 OH264963 2.290 4.021 11.129 0.9433 0.0738 -0.0239 + 3447TIP3 H164964 2.249 3.990 11.049 -0.7675 1.4534 0.2552 + 3447TIP3 H264965 2.271 3.954 11.194 -0.3699 0.3735 -0.0655 + 3448TIP3 OH264966 3.159 4.077 13.785 0.1668 -0.1459 -0.0651 + 3448TIP3 H164967 3.205 3.996 13.811 3.0859 1.4468 0.2199 + 3448TIP3 H264968 3.068 4.051 13.775 0.0479 -2.5065 4.5805 + 3449TIP3 OH264969 1.262 4.552 10.135 0.2673 0.3407 -0.1297 + 3449TIP3 H164970 1.241 4.567 10.227 -1.1130 0.9826 -0.5265 + 3449TIP3 H264971 1.234 4.462 10.119 -0.8844 0.7081 -0.2760 + 3450TIP3 OH264972 5.629 3.570 9.892 -0.6301 -0.0323 -0.7695 + 3450TIP3 H164973 5.680 3.602 9.817 0.3654 0.9671 0.3026 + 3450TIP3 H264974 5.543 3.612 9.883 -0.2510 0.7134 -0.9149 + 3451TIP3 OH264975 9.515 0.339 10.495 0.4252 -0.3184 -0.3413 + 3451TIP3 H164976 9.499 0.419 10.444 2.2705 0.7189 0.6303 + 3451TIP3 H264977 9.453 0.345 10.568 -1.5083 -1.3032 -1.7875 + 3452TIP3 OH264978 0.058 1.848 11.611 -0.1020 0.2389 -0.4317 + 3452TIP3 H164979 0.121 1.869 11.680 -0.0627 0.4518 -0.5329 + 3452TIP3 H264980 0.102 1.873 11.529 0.4588 -1.3885 -0.6693 + 3453TIP3 OH264981 11.020 1.653 8.751 0.1777 0.3478 -0.4369 + 3453TIP3 H164982 10.941 1.599 8.748 -0.7687 1.6553 0.0413 + 3453TIP3 H264983 11.074 1.614 8.819 0.5276 -1.2782 -1.5750 + 3454TIP3 OH264984 7.228 1.676 14.897 0.2187 -0.4662 -0.2358 + 3454TIP3 H164985 7.170 1.618 14.847 -0.6800 0.0668 0.1661 + 3454TIP3 H264986 7.186 1.761 14.894 1.7701 0.3076 -1.2141 + 3455TIP3 OH264987 5.008 8.396 11.071 -0.7215 0.4047 0.6726 + 3455TIP3 H164988 5.003 8.491 11.059 -3.3088 0.4646 1.7483 + 3455TIP3 H264989 4.976 8.360 10.988 -0.6209 0.4739 0.6022 + 3456TIP3 OH264990 9.090 4.305 7.168 0.6821 0.1154 -0.1742 + 3456TIP3 H164991 9.177 4.301 7.127 -0.2575 -2.9717 -2.2529 + 3456TIP3 H264992 9.044 4.228 7.134 -1.4489 -0.8841 4.2146 + 3457TIP3 OH264993 10.001 5.065 14.796 0.0327 0.2490 0.1710 + 3457TIP3 H164994 10.036 5.129 14.858 -1.0152 -0.4880 1.5581 + 3457TIP3 H264995 9.995 4.983 14.846 -1.7622 -0.1349 -0.6008 + 3458TIP3 OH264996 3.274 0.545 8.010 -0.0924 -0.5137 0.2972 + 3458TIP3 H164997 3.243 0.465 7.968 -0.2264 -0.0644 -0.4771 + 3458TIP3 H264998 3.222 0.615 7.970 -0.6812 -0.1277 1.6829 + 3459TIP3 OH264999 0.914 7.981 9.565 -0.1134 -0.3246 0.0713 + 3459TIP3 H165000 0.856 7.991 9.640 -0.8985 1.2827 -0.7094 + 3459TIP3 H265001 0.926 7.886 9.557 -0.8149 -0.5823 1.5923 + 3460TIP3 OH265002 1.389 6.428 9.764 -0.6057 0.2927 0.4867 + 3460TIP3 H165003 1.458 6.381 9.811 3.1992 1.6879 -3.0375 + 3460TIP3 H265004 1.355 6.363 9.702 0.3721 0.5426 -0.3425 + 3461TIP3 OH265005 9.313 2.753 12.488 -0.9403 -0.4170 0.1546 + 3461TIP3 H165006 9.326 2.831 12.435 0.1478 -0.9620 -0.4193 + 3461TIP3 H265007 9.225 2.723 12.466 -0.9115 -0.0158 -0.5206 + 3462TIP3 OH265008 10.279 9.914 10.549 -0.4501 0.6429 0.0212 + 3462TIP3 H165009 10.246 9.830 10.517 -0.9519 0.9619 -0.3266 + 3462TIP3 H265010 10.200 9.967 10.563 -0.1215 1.1938 -0.1585 + 3463TIP3 OH265011 0.238 9.664 8.904 -0.4789 -0.1984 -0.5606 + 3463TIP3 H165012 0.187 9.589 8.937 -1.2593 0.5001 -0.1470 + 3463TIP3 H265013 0.234 9.655 8.809 1.7495 -2.2114 -0.5664 + 3464TIP3 OH265014 10.824 2.965 12.103 -0.0065 0.2921 0.3524 + 3464TIP3 H165015 10.803 3.054 12.073 0.0188 -0.1708 -1.1431 + 3464TIP3 H265016 10.914 2.970 12.132 -0.1307 0.8485 0.6596 + 3465TIP3 OH265017 5.191 11.223 7.767 -0.5517 0.0007 0.0571 + 3465TIP3 H165018 5.266 11.202 7.711 0.6721 0.0152 1.6112 + 3465TIP3 H265019 5.229 11.274 7.839 -1.8200 -1.1392 1.6075 + 3466TIP3 OH265020 4.730 3.099 13.010 -0.1323 0.3993 0.6542 + 3466TIP3 H165021 4.718 3.018 12.960 -0.6361 0.2219 1.0501 + 3466TIP3 H265022 4.785 3.153 12.955 0.5148 -0.3563 0.5395 + 3467TIP3 OH265023 6.296 0.127 12.341 -0.3849 -0.3492 0.1424 + 3467TIP3 H165024 6.371 0.183 12.323 0.5575 -1.0786 1.6650 + 3467TIP3 H265025 6.220 0.183 12.323 0.4087 -0.1062 -3.0827 + 3468TIP3 OH265026 2.512 3.212 7.389 0.3976 -0.4136 -0.0563 + 3468TIP3 H165027 2.583 3.148 7.389 -0.8140 -1.8268 0.3028 + 3468TIP3 H265028 2.437 3.165 7.351 -0.4224 0.9343 -0.1764 + 3469TIP3 OH265029 3.787 0.019 9.591 0.2671 -0.3583 -0.5305 + 3469TIP3 H165030 3.862 -0.040 9.583 0.9478 0.4889 -0.4522 + 3469TIP3 H265031 3.817 0.090 9.646 -1.0888 -0.7855 0.8376 + 3470TIP3 OH265032 11.525 8.853 10.201 0.0063 0.2369 -0.4838 + 3470TIP3 H165033 11.450 8.808 10.162 -0.2274 0.9032 -0.8150 + 3470TIP3 H265034 11.546 8.802 10.279 -0.2764 -0.4237 -0.8333 + 3471TIP3 OH265035 3.999 6.002 10.421 -0.0768 -0.6895 0.3795 + 3471TIP3 H165036 3.915 5.971 10.389 0.5082 0.0381 -2.1207 + 3471TIP3 H265037 3.985 6.022 10.513 -2.6143 -0.6444 0.0412 + 3472TIP3 OH265038 3.149 10.048 14.331 0.0401 0.3150 -0.2908 + 3472TIP3 H165039 3.166 10.142 14.320 -1.5732 1.1271 2.8258 + 3472TIP3 H265040 3.070 10.032 14.280 -1.7198 1.6054 1.8295 + 3473TIP3 OH265041 8.983 5.980 9.180 0.2983 -0.6871 0.5684 + 3473TIP3 H165042 8.905 5.941 9.140 0.9991 -0.5039 -1.0853 + 3473TIP3 H265043 9.042 5.906 9.195 -0.0796 -0.7952 1.6013 + 3474TIP3 OH265044 7.337 6.790 14.692 -0.0292 -0.3685 0.1981 + 3474TIP3 H165045 7.322 6.848 14.618 -0.3843 0.9099 1.2209 + 3474TIP3 H265046 7.256 6.798 14.744 0.8793 0.1329 1.5861 + 3475TIP3 OH265047 9.632 2.770 9.771 -0.2471 0.0367 -0.2011 + 3475TIP3 H165048 9.641 2.763 9.866 -1.7685 2.0035 0.1449 + 3475TIP3 H265049 9.605 2.683 9.743 2.4743 -1.2506 0.8108 + 3476TIP3 OH265050 10.449 5.003 10.646 -0.0882 0.3648 -0.6768 + 3476TIP3 H165051 10.459 4.989 10.740 -0.6772 1.0526 -0.4981 + 3476TIP3 H265052 10.525 4.961 10.606 -0.0426 -0.2697 0.0765 + 3477TIP3 OH265053 0.578 6.326 11.738 -0.6256 -0.1605 -0.5128 + 3477TIP3 H165054 0.500 6.379 11.757 -0.1218 0.2408 0.5165 + 3477TIP3 H265055 0.562 6.291 11.651 -1.3059 1.1192 -0.9398 + 3478TIP3 OH265056 9.140 10.056 9.484 0.1683 0.4294 -0.4068 + 3478TIP3 H165057 9.211 10.028 9.427 -0.2488 2.1985 -1.8894 + 3478TIP3 H265058 9.116 10.143 9.452 -0.6648 1.1559 1.9445 + 3479TIP3 OH265059 0.543 3.216 8.422 -0.0179 0.2117 0.0284 + 3479TIP3 H165060 0.480 3.234 8.491 -1.0241 0.1660 -0.8453 + 3479TIP3 H265061 0.506 3.141 8.375 -0.3392 1.3791 -1.6835 + 3480TIP3 OH265062 3.819 10.996 10.336 0.3398 0.2105 -0.0014 + 3480TIP3 H165063 3.748 10.935 10.356 1.1626 -0.7507 0.0513 + 3480TIP3 H265064 3.880 10.946 10.282 -0.2366 1.7683 -2.2695 + 3481TIP3 OH265065 8.849 5.184 11.650 0.0265 -0.6860 -0.1074 + 3481TIP3 H165066 8.782 5.116 11.647 -2.1787 1.3275 0.6970 + 3481TIP3 H265067 8.859 5.204 11.743 -0.1559 0.7746 -0.3790 + 3482TIP3 OH265068 4.342 10.279 12.877 0.0245 -0.0965 -0.1719 + 3482TIP3 H165069 4.366 10.342 12.809 0.6886 -0.3520 -0.1800 + 3482TIP3 H265070 4.257 10.310 12.908 0.7313 1.3456 0.4539 + 3483TIP3 OH265071 0.532 8.735 15.385 -0.4610 -0.1330 -0.3302 + 3483TIP3 H165072 0.447 8.779 15.383 -0.6321 -0.2427 2.0179 + 3483TIP3 H265073 0.592 8.800 15.423 0.2544 -0.4414 -0.9188 + 3484TIP3 OH265074 4.744 10.153 7.009 0.1951 0.3008 0.2389 + 3484TIP3 H165075 4.687 10.225 6.983 -0.0669 1.0572 2.6589 + 3484TIP3 H265076 4.833 10.188 6.999 0.1622 0.1788 -0.6021 + 3485TIP3 OH265077 3.903 9.596 9.463 -0.0816 -0.2270 0.0980 + 3485TIP3 H165078 3.851 9.544 9.402 1.2084 -0.2837 -1.0135 + 3485TIP3 H265079 3.910 9.541 9.541 1.3898 -1.8894 -1.0974 + 3486TIP3 OH265080 11.161 10.580 8.024 -0.0594 -0.3476 0.5182 + 3486TIP3 H165081 11.242 10.611 8.064 0.6385 -1.0385 -0.3087 + 3486TIP3 H265082 11.092 10.630 8.067 0.8700 0.8884 0.6352 + 3487TIP3 OH265083 7.247 8.855 10.832 -0.4100 0.1558 0.0926 + 3487TIP3 H165084 7.242 8.763 10.805 0.7802 0.1835 -0.3034 + 3487TIP3 H265085 7.324 8.889 10.786 0.4511 0.7681 1.9051 + 3488TIP3 OH265086 1.401 7.801 12.323 0.7755 -0.0788 0.3080 + 3488TIP3 H165087 1.310 7.784 12.299 1.0455 1.4947 -2.2052 + 3488TIP3 H265088 1.453 7.748 12.263 1.5654 -0.7618 1.5455 + 3489TIP3 OH265089 3.979 3.008 9.689 -0.2738 -0.1959 0.3071 + 3489TIP3 H165090 3.922 3.069 9.736 1.2876 1.3159 0.3508 + 3489TIP3 H265091 3.964 3.029 9.596 0.8921 0.9463 0.3370 + 3490TIP3 OH265092 1.507 8.086 7.611 0.5482 0.2702 -0.5475 + 3490TIP3 H165093 1.447 8.067 7.539 0.0110 -0.0172 -0.0304 + 3490TIP3 H265094 1.533 7.999 7.643 -1.5534 0.3106 1.5361 + 3491TIP3 OH265095 8.277 4.740 9.236 0.2387 0.1372 0.1765 + 3491TIP3 H165096 8.212 4.670 9.246 -0.4974 0.9688 1.5568 + 3491TIP3 H265097 8.245 4.791 9.161 -0.0002 -0.1938 0.0493 + 3492TIP3 OH265098 6.719 7.649 12.642 0.1123 0.3097 0.7697 + 3492TIP3 H165099 6.645 7.669 12.585 -0.0362 0.8557 1.1373 + 3492TIP3 H265100 6.783 7.608 12.585 -0.6458 -0.5726 0.5358 + 3493TIP3 OH265101 5.882 7.605 8.432 0.1797 0.1348 0.0011 + 3493TIP3 H165102 5.914 7.541 8.369 0.0856 -0.4914 0.5889 + 3493TIP3 H265103 5.887 7.689 8.385 -0.8964 -0.4537 -1.2206 + 3494TIP3 OH265104 0.595 10.590 13.713 -0.1224 0.1817 0.2647 + 3494TIP3 H165105 0.642 10.655 13.660 -1.2298 1.2516 0.5501 + 3494TIP3 H265106 0.512 10.633 13.735 -0.0718 -0.5950 2.0987 + 3495TIP3 OH265107 5.555 2.755 15.027 -0.0880 0.1754 -0.1682 + 3495TIP3 H165108 5.642 2.759 15.067 -0.5938 -2.5421 1.4817 + 3495TIP3 H265109 5.571 2.738 14.935 1.1535 -0.8033 0.2040 + 3496TIP3 OH265110 5.348 8.084 9.616 -0.4864 -0.9632 0.5135 + 3496TIP3 H165111 5.431 8.092 9.569 -1.0343 1.0710 -0.2191 + 3496TIP3 H265112 5.366 8.119 9.703 -0.5779 -0.4650 0.3350 + 3497TIP3 OH265113 5.297 1.804 9.050 -0.3971 0.7822 -0.0267 + 3497TIP3 H165114 5.368 1.859 9.017 0.1740 0.0363 -0.0406 + 3497TIP3 H265115 5.273 1.844 9.134 -0.2374 1.2679 -0.2100 + 3498TIP3 OH265116 4.322 8.892 11.040 -0.0998 -0.0758 -0.0887 + 3498TIP3 H165117 4.337 8.958 10.972 0.4460 0.7464 0.7998 + 3498TIP3 H265118 4.406 8.885 11.085 0.0592 -1.9050 -0.6021 + 3499TIP3 OH265119 4.367 5.589 13.333 0.2743 0.0269 -0.3427 + 3499TIP3 H165120 4.320 5.537 13.268 0.0066 -0.2303 0.0583 + 3499TIP3 H265121 4.335 5.678 13.319 -0.3875 -0.1566 -0.0307 + 3500TIP3 OH265122 2.936 7.812 11.690 0.1963 0.5439 -0.3098 + 3500TIP3 H165123 2.999 7.743 11.707 -1.4089 -0.9831 -0.2720 + 3500TIP3 H265124 2.861 7.792 11.746 -2.0062 -0.1356 -3.2154 + 3501TIP3 OH265125 10.539 1.591 8.390 0.1928 0.0503 0.2946 + 3501TIP3 H165126 10.573 1.520 8.336 1.8925 0.8517 0.2433 + 3501TIP3 H265127 10.607 1.659 8.386 -1.4746 1.7744 0.1634 + 3502TIP3 OH265128 6.918 8.249 10.899 -0.5828 -0.0763 -0.7831 + 3502TIP3 H165129 6.907 8.160 10.931 -0.8767 0.4220 0.5969 + 3502TIP3 H265130 6.975 8.241 10.822 0.8599 -1.2769 0.3567 + 3503TIP3 OH265131 3.951 0.411 11.086 -0.0459 -0.4569 -0.0964 + 3503TIP3 H165132 3.858 0.388 11.092 -0.2025 0.0638 -0.4112 + 3503TIP3 H265133 3.993 0.332 11.054 -0.3465 -0.7717 0.2743 + 3504TIP3 OH265134 8.164 1.952 8.565 -0.1201 0.5899 -0.2515 + 3504TIP3 H165135 8.141 1.958 8.472 -0.7945 -0.0051 -0.1283 + 3504TIP3 H265136 8.080 1.958 8.611 0.2192 0.9839 0.3301 + 3505TIP3 OH265137 7.168 0.527 12.049 -0.3050 -0.1522 -0.0574 + 3505TIP3 H165138 7.109 0.600 12.032 0.6806 0.8584 0.6630 + 3505TIP3 H265139 7.130 0.482 12.125 0.3966 1.1523 1.1023 + 3506TIP3 OH265140 4.504 8.030 9.450 0.0340 0.6278 -0.0975 + 3506TIP3 H165141 4.506 7.935 9.456 -0.6169 0.6257 0.0715 + 3506TIP3 H265142 4.597 8.055 9.448 0.2637 0.1426 2.0780 + 3507TIP3 OH265143 1.472 2.468 7.934 -0.2693 -0.5096 0.4181 + 3507TIP3 H165144 1.386 2.471 7.977 -0.9901 1.0157 -1.0173 + 3507TIP3 H265145 1.487 2.557 7.903 1.7284 -0.8156 0.3575 + 3508TIP3 OH265146 1.728 4.441 9.909 -0.4661 0.4398 0.1805 + 3508TIP3 H165147 1.764 4.485 9.986 1.3427 1.3277 -1.0869 + 3508TIP3 H265148 1.674 4.370 9.944 0.9449 0.3033 2.2449 + 3509TIP3 OH265149 1.878 3.273 11.743 -0.2216 -0.1367 -0.5389 + 3509TIP3 H165150 1.861 3.296 11.835 -1.3119 0.3464 -0.8398 + 3509TIP3 H265151 1.913 3.184 11.746 -0.2434 -0.1233 0.3470 + 3510TIP3 OH265152 9.596 3.721 13.529 0.1249 -0.0579 -0.5560 + 3510TIP3 H165153 9.661 3.652 13.536 0.7417 0.5411 -0.1954 + 3510TIP3 H265154 9.518 3.686 13.572 0.2241 -0.7611 -0.9419 + 3511TIP3 OH265155 11.273 9.430 14.395 -0.0498 -0.1987 -0.1736 + 3511TIP3 H165156 11.192 9.379 14.392 -1.5880 1.9676 1.1685 + 3511TIP3 H265157 11.281 9.467 14.307 -0.9686 0.1721 -0.1156 + 3512TIP3 OH265158 4.807 3.597 12.230 0.3045 0.1329 0.0215 + 3512TIP3 H165159 4.818 3.677 12.179 -0.1825 -0.4086 -0.9492 + 3512TIP3 H265160 4.870 3.535 12.193 -0.8394 -0.6333 -0.7236 + 3513TIP3 OH265161 5.913 6.704 10.244 -0.6093 -0.0962 -0.3714 + 3513TIP3 H165162 5.911 6.781 10.301 -0.4966 -0.1027 -0.3580 + 3513TIP3 H265163 5.824 6.669 10.248 -0.2682 -0.8733 0.8707 + 3514TIP3 OH265164 3.291 5.628 8.054 -0.2386 0.1397 -0.3184 + 3514TIP3 H165165 3.373 5.589 8.086 0.2188 0.2186 -1.3424 + 3514TIP3 H265166 3.254 5.562 7.995 -0.6124 0.3459 -0.3154 + 3515TIP3 OH265167 5.358 8.500 9.847 0.7294 -0.3065 -0.0140 + 3515TIP3 H165168 5.350 8.592 9.870 -0.6917 -0.1945 -0.8455 + 3515TIP3 H265169 5.354 8.499 9.751 0.7486 -1.2396 -0.0143 + 3516TIP3 OH265170 2.383 10.747 13.008 -0.4302 0.5309 -0.1597 + 3516TIP3 H165171 2.422 10.805 13.074 -1.7182 -0.7780 1.8699 + 3516TIP3 H265172 2.441 10.671 13.006 0.4660 1.1965 -1.7700 + 3517TIP3 OH265173 3.491 3.943 9.152 0.4923 0.0032 0.4183 + 3517TIP3 H165174 3.406 3.980 9.177 -0.2101 -0.9245 -0.4862 + 3517TIP3 H265175 3.504 3.971 9.061 0.9076 -0.2938 0.3822 + 3518TIP3 OH265176 7.525 0.864 9.177 -0.1987 0.6641 -0.2249 + 3518TIP3 H165177 7.598 0.884 9.118 0.1398 0.1151 0.0006 + 3518TIP3 H265178 7.449 0.854 9.120 -0.1014 1.2210 -0.4639 + 3519TIP3 OH265179 5.026 4.362 13.910 -0.2625 -0.4640 -0.1354 + 3519TIP3 H165180 5.064 4.316 13.985 0.0703 0.4089 0.2434 + 3519TIP3 H265181 4.937 4.385 13.938 -0.9235 -2.0173 -0.8191 + 3520TIP3 OH265182 5.105 7.154 12.725 0.2577 0.1773 0.3237 + 3520TIP3 H165183 5.194 7.118 12.733 0.2661 -0.0271 -0.6036 + 3520TIP3 H265184 5.119 7.244 12.695 0.1766 0.4423 1.0668 + 3521TIP3 OH265185 5.620 0.791 13.621 0.1416 -0.4226 -0.3475 + 3521TIP3 H165186 5.656 0.855 13.681 1.3153 -0.8961 -0.5268 + 3521TIP3 H265187 5.617 0.836 13.537 1.0898 -0.6231 -0.5018 + 3522TIP3 OH265188 5.342 1.130 12.552 0.0324 -0.1848 -0.5696 + 3522TIP3 H165189 5.371 1.057 12.498 1.6662 0.8495 -1.1656 + 3522TIP3 H265190 5.419 1.187 12.559 -0.2997 0.0238 2.3868 + 3523TIP3 OH265191 1.429 11.583 8.330 0.6034 0.3128 -0.3023 + 3523TIP3 H165192 1.502 11.527 8.304 0.9756 1.1722 -1.1407 + 3523TIP3 H265193 1.446 11.602 8.422 -0.1453 -1.8632 0.3644 + 3524TIP3 OH265194 8.286 1.588 8.865 -0.3867 -0.0540 -0.3525 + 3524TIP3 H165195 8.257 1.673 8.898 -0.0406 0.3375 -1.0357 + 3524TIP3 H265196 8.248 1.581 8.777 -0.0407 -0.4003 -0.4791 + 3525TIP3 OH265197 11.437 3.451 9.721 0.3195 0.6404 0.0282 + 3525TIP3 H165198 11.440 3.547 9.716 0.5774 0.7142 1.2693 + 3525TIP3 H265199 11.392 3.424 9.641 0.2417 1.8006 -0.3354 + 3526TIP3 OH265200 3.096 7.178 8.668 0.8591 0.4787 0.2715 + 3526TIP3 H165201 3.036 7.129 8.724 1.3831 -0.4261 0.0588 + 3526TIP3 H265202 3.153 7.225 8.729 1.3878 -0.4531 0.5087 + 3527TIP3 OH265203 3.950 5.659 9.592 -0.5496 -0.2488 -0.3264 + 3527TIP3 H165204 3.995 5.577 9.572 2.8077 1.2032 0.7277 + 3527TIP3 H265205 3.904 5.642 9.674 -0.5506 -1.2585 -0.5192 + 3528TIP3 OH265206 4.988 2.514 14.489 -0.1024 -0.0024 -0.2006 + 3528TIP3 H165207 5.065 2.547 14.536 -0.1131 -0.1958 -0.0431 + 3528TIP3 H265208 4.921 2.505 14.557 0.3878 -1.8981 0.0796 + 3529TIP3 OH265209 9.257 3.865 13.805 0.2260 0.1183 0.2948 + 3529TIP3 H165210 9.213 3.940 13.845 0.6563 -0.7026 2.4283 + 3529TIP3 H265211 9.226 3.789 13.854 1.3576 -0.8770 -0.4680 + 3530TIP3 OH265212 8.435 1.989 10.836 0.2459 0.2336 -0.4277 + 3530TIP3 H165213 8.509 2.049 10.838 -0.8999 1.6954 -0.1333 + 3530TIP3 H265214 8.359 2.044 10.855 -0.9421 -1.1855 -0.8800 + 3531TIP3 OH265215 3.348 7.251 10.117 0.1196 0.4878 0.6001 + 3531TIP3 H165216 3.331 7.339 10.151 -0.2008 1.5530 -2.0717 + 3531TIP3 H265217 3.272 7.199 10.145 -1.1363 1.8272 -0.2160 + 3532TIP3 OH265218 7.911 4.025 7.741 0.1924 0.0727 0.0995 + 3532TIP3 H165219 7.981 4.080 7.707 1.0502 -0.9995 0.0599 + 3532TIP3 H265220 7.871 3.986 7.663 0.2904 -0.1826 0.1748 + 3533TIP3 OH265221 3.548 10.772 8.102 -0.3396 0.1239 -0.6900 + 3533TIP3 H165222 3.635 10.810 8.091 -0.2883 -0.0867 -1.0259 + 3533TIP3 H265223 3.538 10.713 8.027 0.7334 -2.7314 1.2598 + 3534TIP3 OH265224 2.856 4.576 13.964 0.2122 -0.0034 0.2640 + 3534TIP3 H165225 2.935 4.629 13.973 -0.6719 1.5451 -0.7033 + 3534TIP3 H265226 2.880 4.491 14.002 1.6783 1.0508 1.8498 + 3535TIP3 OH265227 3.547 0.328 9.951 0.5592 -0.3482 -0.0410 + 3535TIP3 H165228 3.517 0.404 10.001 1.1207 0.3728 -0.7680 + 3535TIP3 H265229 3.467 0.279 9.931 -0.0908 1.1267 -1.2814 + 3536TIP3 OH265230 11.444 2.736 11.831 0.3396 0.4114 -0.5458 + 3536TIP3 H165231 11.431 2.753 11.925 -0.0096 0.8006 -0.6621 + 3536TIP3 H265232 11.381 2.792 11.788 -3.4039 -3.5593 -0.9024 + 3537TIP3 OH265233 6.573 2.150 10.424 0.3300 0.1153 0.6827 + 3537TIP3 H165234 6.575 2.246 10.420 1.2906 0.0950 0.5631 + 3537TIP3 H265235 6.480 2.128 10.418 0.1922 0.9803 -0.8580 + 3538TIP3 OH265236 8.483 11.333 9.156 -0.1572 -0.0916 0.2622 + 3538TIP3 H165237 8.558 11.280 9.129 -0.6378 -0.1451 -0.9896 + 3538TIP3 H265238 8.519 11.391 9.224 0.8705 -0.5320 0.1146 + 3539TIP3 OH265239 2.765 3.027 8.395 -0.0498 -0.4663 -0.1905 + 3539TIP3 H165240 2.781 3.030 8.301 -0.6568 -1.2214 -0.3284 + 3539TIP3 H265241 2.731 3.114 8.416 -0.0967 -0.3570 -0.7051 + 3540TIP3 OH265242 7.382 6.135 9.935 0.2458 -0.0137 0.0476 + 3540TIP3 H165243 7.473 6.115 9.957 0.6243 0.0280 -1.3756 + 3540TIP3 H265244 7.341 6.050 9.921 0.1226 -0.0235 0.4566 + 3541TIP3 OH265245 3.456 8.094 8.117 0.8804 0.1819 -0.7807 + 3541TIP3 H165246 3.431 8.017 8.065 -2.4948 0.4642 0.1986 + 3541TIP3 H265247 3.468 8.163 8.052 1.7112 -0.6155 -1.5054 + 3542TIP3 OH265248 8.488 3.305 14.433 0.4332 0.5151 0.3282 + 3542TIP3 H165249 8.394 3.291 14.440 0.7373 -2.3077 0.1767 + 3542TIP3 H265250 8.500 3.352 14.351 -0.7395 -1.6900 -1.2073 + 3543TIP3 OH265251 10.797 0.810 9.233 0.1306 -0.5320 -0.3730 + 3543TIP3 H165252 10.849 0.888 9.255 -1.1241 0.3831 -0.5829 + 3543TIP3 H265253 10.745 0.793 9.311 0.6869 -1.4370 -0.1765 + 3544TIP3 OH265254 10.599 0.509 10.013 0.3790 -0.7558 0.0807 + 3544TIP3 H165255 10.512 0.476 10.034 0.3172 0.3569 1.6800 + 3544TIP3 H265256 10.623 0.566 10.086 1.6976 0.4147 -1.1793 + 3545TIP3 OH265257 9.183 0.590 10.913 0.1337 -0.0167 0.1285 + 3545TIP3 H165258 9.131 0.670 10.906 -1.4039 -0.9103 0.6110 + 3545TIP3 H265259 9.118 0.522 10.932 1.3238 -1.4625 -0.7606 + 3546TIP3 OH265260 9.035 4.670 11.958 -0.0664 0.0287 0.5217 + 3546TIP3 H165261 9.096 4.736 11.926 -1.4372 0.5112 -1.2623 + 3546TIP3 H265262 9.062 4.589 11.916 -0.3484 0.1447 0.1102 + 3547TIP3 OH265263 3.267 8.628 12.281 0.7888 0.2615 -0.5799 + 3547TIP3 H165264 3.234 8.708 12.321 -1.1931 -1.6736 1.9364 + 3547TIP3 H265265 3.240 8.635 12.189 -1.7884 1.3202 0.1682 + 3548TIP3 OH265266 8.681 11.267 8.938 -0.2724 0.0139 -0.2706 + 3548TIP3 H165267 8.736 11.341 8.962 1.0998 -0.6479 -1.2277 + 3548TIP3 H265268 8.720 11.233 8.858 -2.0545 -0.5492 -0.9516 + 3549TIP3 OH265269 2.344 11.307 10.768 -0.2169 -0.4498 0.3883 + 3549TIP3 H165270 2.349 11.227 10.716 -0.5369 -1.2655 1.5730 + 3549TIP3 H265271 2.340 11.378 10.703 0.6455 -1.3446 -0.6705 + 3550TIP3 OH265272 5.001 0.099 9.707 0.4115 0.3118 0.0606 + 3550TIP3 H165273 4.971 0.135 9.623 0.4437 -0.0867 -0.1270 + 3550TIP3 H265274 4.951 0.018 9.717 1.8879 -0.7285 -0.5972 + 3551TIP3 OH265275 1.607 7.386 10.566 0.5012 -0.0136 0.2099 + 3551TIP3 H165276 1.521 7.347 10.550 0.3383 -0.1103 1.2741 + 3551TIP3 H265277 1.599 7.476 10.533 0.5876 -0.5581 -1.3905 + 3552TIP3 OH265278 2.332 6.221 8.037 0.0913 0.0647 -0.2789 + 3552TIP3 H165279 2.319 6.310 8.005 -1.2429 -0.0887 -0.1867 + 3552TIP3 H265280 2.409 6.190 7.989 -0.5038 0.6381 -1.6604 + 3553TIP3 OH265281 0.113 1.851 10.673 0.2849 -0.1840 0.1251 + 3553TIP3 H165282 0.084 1.832 10.584 1.6248 -1.2989 -0.1191 + 3553TIP3 H265283 0.048 1.808 10.729 -1.3141 1.6576 -0.2364 + 3554TIP3 OH265284 5.982 9.634 9.819 -0.6215 -0.2932 0.3886 + 3554TIP3 H165285 5.942 9.707 9.772 -0.8042 0.5837 1.8503 + 3554TIP3 H265286 5.909 9.590 9.862 -0.1513 1.0802 2.7488 + 3555TIP3 OH265287 6.159 7.086 13.156 -0.3480 0.5154 0.2009 + 3555TIP3 H165288 6.129 7.144 13.086 -0.0024 -0.8317 -1.0975 + 3555TIP3 H265289 6.179 7.003 13.113 -4.9170 -2.1793 2.4151 + 3556TIP3 OH265290 5.889 7.907 8.969 0.7008 0.1583 0.1464 + 3556TIP3 H165291 5.801 7.900 9.007 0.6721 -0.6420 -0.0404 + 3556TIP3 H265292 5.875 7.907 8.875 0.9101 -0.2540 0.1102 + 3557TIP3 OH265293 8.527 8.247 9.406 0.1441 -0.4338 -0.4724 + 3557TIP3 H165294 8.556 8.302 9.333 1.3805 -0.4057 0.0238 + 3557TIP3 H265295 8.438 8.220 9.382 -0.4749 1.7119 -0.7644 + 3558TIP3 OH265296 1.337 1.150 9.986 0.5439 -0.0634 -0.5169 + 3558TIP3 H165297 1.376 1.069 10.021 2.2107 -0.0715 -2.2342 + 3558TIP3 H265298 1.410 1.194 9.942 -0.4568 2.1319 -0.1138 + 3559TIP3 OH265299 0.744 1.067 14.326 0.0225 0.0343 -0.1943 + 3559TIP3 H165300 0.677 1.135 14.328 -0.4458 -0.4395 0.9030 + 3559TIP3 H265301 0.822 1.111 14.292 -0.9807 0.4507 -2.1379 + 3560TIP3 OH265302 4.115 0.193 10.987 0.3387 -0.0281 -0.4294 + 3560TIP3 H165303 4.206 0.168 10.974 -0.1858 -1.3076 -1.9140 + 3560TIP3 H265304 4.064 0.119 10.951 -1.2865 0.2154 1.2002 + 3561TIP3 OH265305 10.265 7.039 14.624 -0.0632 -0.1114 -0.3578 + 3561TIP3 H165306 10.275 7.129 14.656 0.6875 0.5533 -2.2845 + 3561TIP3 H265307 10.336 6.990 14.665 0.8350 0.6901 -0.9042 + 3562TIP3 OH265308 11.100 6.562 8.513 -0.2236 0.2168 0.8952 + 3562TIP3 H165309 11.093 6.468 8.524 2.1195 -0.2222 -0.6851 + 3562TIP3 H265310 11.035 6.584 8.446 -0.6616 -0.2786 1.1500 + 3563TIP3 OH265311 6.925 2.934 11.487 0.0681 0.0165 0.8983 + 3563TIP3 H165312 7.005 2.913 11.438 0.9235 -0.0418 2.2343 + 3563TIP3 H265313 6.957 2.968 11.571 -1.3254 0.3492 1.3264 + 3564TIP3 OH265314 5.642 2.019 7.484 -0.0336 0.0378 -0.2187 + 3564TIP3 H165315 5.692 2.028 7.402 0.2980 -0.2235 -0.0501 + 3564TIP3 H265316 5.664 2.097 7.534 1.9545 -1.0759 0.7747 + 3565TIP3 OH265317 4.600 2.832 14.169 -0.1885 0.8300 -0.1085 + 3565TIP3 H165318 4.690 2.830 14.201 -0.4248 -0.8565 0.5405 + 3565TIP3 H265319 4.608 2.828 14.074 0.4308 0.6793 -0.0499 + 3566TIP3 OH265320 0.691 6.774 10.892 -0.2186 -0.0939 -0.0940 + 3566TIP3 H165321 0.735 6.758 10.976 -2.4936 -0.8050 1.0555 + 3566TIP3 H265322 0.628 6.843 10.912 -0.3754 0.1660 -1.4194 + 3567TIP3 OH265323 4.216 10.844 13.131 -0.1710 -0.4594 0.3138 + 3567TIP3 H165324 4.310 10.830 13.134 0.1103 1.2513 0.7951 + 3567TIP3 H265325 4.190 10.819 13.043 0.4460 -2.3795 0.6355 + 3568TIP3 OH265326 1.510 11.000 10.579 -0.0611 -0.3564 0.3461 + 3568TIP3 H165327 1.569 11.031 10.510 -0.8367 0.2135 -0.0788 + 3568TIP3 H265328 1.538 11.048 10.657 0.0244 -0.0661 0.1420 + 3569TIP3 OH265329 0.463 3.152 10.501 -0.2173 -0.4951 -0.1649 + 3569TIP3 H165330 0.528 3.161 10.571 -0.9223 -0.8530 0.5533 + 3569TIP3 H265331 0.380 3.142 10.547 -0.6438 -1.1578 -1.0561 + 3570TIP3 OH265332 4.651 4.515 9.814 -0.0907 0.2522 -0.2559 + 3570TIP3 H165333 4.682 4.424 9.809 -2.1500 -0.4144 -3.0243 + 3570TIP3 H265334 4.722 4.566 9.775 -0.6278 -0.7424 -2.6893 + 3571TIP3 OH265335 0.913 3.506 9.772 0.3238 -0.6091 0.3741 + 3571TIP3 H165336 0.867 3.430 9.736 0.1188 1.2832 -3.8458 + 3571TIP3 H265337 0.846 3.552 9.823 0.0746 -2.3898 1.7524 + 3572TIP3 OH265338 0.987 10.070 6.957 0.2251 -0.3230 -0.4897 + 3572TIP3 H165339 0.931 9.994 6.973 -0.2623 0.3943 1.6093 + 3572TIP3 H265340 1.067 10.052 7.008 -1.2412 1.9224 3.0296 + 3573TIP3 OH265341 4.865 7.423 14.269 -0.3915 -0.4538 -0.0263 + 3573TIP3 H165342 4.773 7.444 14.254 0.1114 0.9217 -1.5039 + 3573TIP3 H265343 4.913 7.493 14.224 1.3859 -1.7781 -0.2896 + 3574TIP3 OH265344 3.612 11.507 11.500 -0.9292 0.0372 -0.3453 + 3574TIP3 H165345 3.524 11.481 11.530 -0.3266 -1.9946 -0.1893 + 3574TIP3 H265346 3.607 11.503 11.405 -0.7975 -0.9911 -0.3284 + 3575TIP3 OH265347 0.316 7.358 11.410 -0.3052 -0.1680 0.4389 + 3575TIP3 H165348 0.319 7.388 11.319 1.8979 -0.0400 0.5068 + 3575TIP3 H265349 0.272 7.429 11.457 4.0300 2.9459 0.4509 + 3576TIP3 OH265350 3.693 1.294 9.869 -0.3842 -0.4596 -0.0682 + 3576TIP3 H165351 3.704 1.214 9.817 -2.7439 -2.2946 1.9899 + 3576TIP3 H265352 3.681 1.263 9.959 -1.4041 2.2252 0.8375 + 3577TIP3 OH265353 2.185 8.922 7.766 -0.3093 0.4573 -0.0888 + 3577TIP3 H165354 2.092 8.932 7.786 -0.4518 0.0165 -0.4915 + 3577TIP3 H265355 2.190 8.931 7.671 -0.0917 -0.5150 -0.1849 + 3578TIP3 OH265356 7.077 4.388 9.623 0.6064 0.2781 0.1693 + 3578TIP3 H165357 6.985 4.375 9.647 0.9536 1.4722 2.4324 + 3578TIP3 H265358 7.081 4.364 9.530 -1.6440 -1.3314 0.3844 + 3579TIP3 OH265359 6.133 1.295 12.218 -0.0026 -0.2459 0.4107 + 3579TIP3 H165360 6.138 1.274 12.125 -1.2749 -1.5908 0.6038 + 3579TIP3 H265361 6.217 1.267 12.254 0.2596 -0.2849 -0.2188 + 3580TIP3 OH265362 4.279 5.493 14.551 -0.0559 0.1966 -0.1723 + 3580TIP3 H165363 4.363 5.537 14.536 -0.5467 1.4403 0.4952 + 3580TIP3 H265364 4.241 5.484 14.464 0.3058 0.6099 -0.3793 + 3581TIP3 OH265365 5.947 3.275 9.088 0.1910 -0.0811 0.0529 + 3581TIP3 H165366 6.026 3.328 9.072 -0.0560 0.9172 1.9273 + 3581TIP3 H265367 5.971 3.217 9.159 -0.7331 0.1839 0.5918 + 3582TIP3 OH265368 9.742 5.828 14.496 0.0281 0.0072 -0.2124 + 3582TIP3 H165369 9.823 5.828 14.548 0.6771 -0.3032 -1.2087 + 3582TIP3 H265370 9.686 5.892 14.540 0.7208 0.0631 0.6230 + 3583TIP3 OH265371 1.406 9.788 12.403 0.0805 0.2148 0.4296 + 3583TIP3 H165372 1.500 9.808 12.413 -0.4120 2.7153 0.8925 + 3583TIP3 H265373 1.382 9.747 12.486 0.4971 0.8446 0.8719 + 3584TIP3 OH265374 8.229 11.380 8.547 -0.7364 -0.1378 -0.0035 + 3584TIP3 H165375 8.265 11.327 8.475 -0.0337 -0.3101 0.4557 + 3584TIP3 H265376 8.234 11.322 8.624 0.0571 0.5862 0.5099 + 3585TIP3 OH265377 4.051 2.394 8.606 -0.0564 -0.1473 0.2475 + 3585TIP3 H165378 4.062 2.477 8.651 -0.7532 -1.0597 2.1939 + 3585TIP3 H265379 3.990 2.345 8.661 -1.2506 -1.1963 -1.8877 + 3586TIP3 OH265380 5.666 1.713 7.295 0.5668 0.0501 -0.2429 + 3586TIP3 H165381 5.589 1.700 7.350 0.8075 0.6860 0.2727 + 3586TIP3 H265382 5.645 1.790 7.242 -0.0998 -1.2091 -1.8651 + 3587TIP3 OH265383 1.143 4.176 9.631 0.1916 -0.4369 0.2114 + 3587TIP3 H165384 1.128 4.267 9.606 -3.4307 -0.8777 0.2778 + 3587TIP3 H265385 1.222 4.179 9.686 -1.4497 3.2141 2.8285 + 3588TIP3 OH265386 1.953 7.673 11.675 0.5993 -0.6530 -0.0554 + 3588TIP3 H165387 1.966 7.606 11.607 1.3335 0.7963 -1.3978 + 3588TIP3 H265388 1.883 7.729 11.640 -0.0668 -0.7329 1.0880 + 3589TIP3 OH265389 6.670 5.776 7.675 0.2532 -0.4649 -0.1365 + 3589TIP3 H165390 6.593 5.793 7.730 -1.0949 0.4207 -2.2049 + 3589TIP3 H265391 6.687 5.683 7.687 -0.4798 -0.4569 1.1711 + 3590TIP3 OH265392 11.357 3.518 8.628 -0.0275 0.2656 0.0098 + 3590TIP3 H165393 11.385 3.477 8.546 -0.3540 -0.2544 0.1545 + 3590TIP3 H265394 11.427 3.581 8.648 -0.6939 1.5333 -1.4591 + 3591TIP3 OH265395 3.087 10.314 9.880 -0.0526 -0.3524 -0.4311 + 3591TIP3 H165396 3.016 10.350 9.933 0.0184 -0.1220 -0.4936 + 3591TIP3 H265397 3.047 10.302 9.793 -0.0540 -0.3510 -0.4310 + 3592TIP3 OH265398 10.936 5.077 10.336 0.2154 -0.2703 -0.2880 + 3592TIP3 H165399 10.969 5.010 10.275 -0.2145 -0.8394 0.0964 + 3592TIP3 H265400 10.973 5.159 10.303 -1.7833 -0.2097 -2.6930 + 3593TIP3 OH265401 6.033 5.497 7.287 0.7591 -0.0990 0.2387 + 3593TIP3 H165402 6.076 5.582 7.300 1.6877 -0.2343 -1.6812 + 3593TIP3 H265403 6.103 5.433 7.292 0.1676 -0.7015 0.9686 + 3594TIP3 OH265404 0.118 6.049 14.335 0.3472 0.3547 0.1935 + 3594TIP3 H165405 0.183 6.054 14.264 0.4077 0.1643 0.2370 + 3594TIP3 H265406 0.169 6.064 14.415 0.4310 -0.3622 0.2774 + 3595TIP3 OH265407 6.688 4.821 11.139 0.2169 0.1829 -0.1971 + 3595TIP3 H165408 6.777 4.784 11.143 0.5467 0.4802 -2.7464 + 3595TIP3 H265409 6.702 4.916 11.134 -0.4412 0.4763 2.2223 + 3596TIP3 OH265410 5.921 1.167 13.340 0.5873 -0.5786 0.0594 + 3596TIP3 H165411 5.922 1.077 13.371 -2.3284 -1.5163 -2.1124 + 3596TIP3 H265412 5.958 1.162 13.251 -0.4144 0.1694 -0.4229 + 3597TIP3 OH265413 5.956 9.862 14.787 -0.1369 -0.0964 0.7913 + 3597TIP3 H165414 5.890 9.929 14.770 -0.0298 -0.0445 0.5726 + 3597TIP3 H265415 5.992 9.884 14.873 -0.8130 -0.4637 1.1790 + 3598TIP3 OH265416 9.851 4.315 10.296 0.6947 0.4290 0.4220 + 3598TIP3 H165417 9.781 4.285 10.355 -0.6514 0.5396 -1.0400 + 3598TIP3 H265418 9.917 4.247 10.301 0.4603 0.2723 1.7892 + 3599TIP3 OH265419 8.704 6.560 8.101 -0.4092 0.1264 -0.1878 + 3599TIP3 H165420 8.724 6.467 8.097 1.4026 0.2391 2.8287 + 3599TIP3 H265421 8.765 6.600 8.038 -1.1435 -0.6671 -1.4417 + 3600TIP3 OH265422 6.284 10.198 7.684 0.5241 -0.7290 -0.3954 + 3600TIP3 H165423 6.351 10.227 7.622 1.1363 -3.2729 -1.0340 + 3600TIP3 H265424 6.203 10.198 7.634 0.5357 -0.3263 -0.4223 + 3601TIP3 OH265425 8.131 4.066 10.043 -0.3958 0.1543 0.2185 + 3601TIP3 H165426 8.096 4.141 10.092 0.5726 0.2953 0.7204 + 3601TIP3 H265427 8.186 4.020 10.106 3.0767 1.8422 -1.3311 + 3602TIP3 OH265428 3.502 7.097 15.092 0.4169 0.1837 -0.1465 + 3602TIP3 H165429 3.467 7.121 15.006 -1.6236 0.9556 0.8350 + 3602TIP3 H265430 3.540 7.010 15.079 -2.4886 -1.0341 -1.2133 + 3603TIP3 OH265431 4.315 4.014 9.246 -0.0016 0.2289 0.4646 + 3603TIP3 H165432 4.294 4.060 9.328 0.7831 -0.0222 0.8121 + 3603TIP3 H265433 4.299 3.922 9.267 3.1476 -0.2171 1.3492 + 3604TIP3 OH265434 9.148 10.507 11.752 -0.3258 -0.6850 -0.2101 + 3604TIP3 H165435 9.102 10.453 11.689 1.3282 -1.6323 -0.6781 + 3604TIP3 H265436 9.100 10.496 11.834 -1.0993 -1.3600 -0.7399 + 3605TIP3 OH265437 5.376 5.472 14.461 -0.0654 -0.2353 -0.5376 + 3605TIP3 H165438 5.460 5.471 14.415 0.1352 1.1930 -0.2434 + 3605TIP3 H265439 5.358 5.380 14.480 0.2799 -0.7747 -2.6642 + 3606TIP3 OH265440 10.493 9.291 14.625 0.6350 0.4416 0.2503 + 3606TIP3 H165441 10.496 9.360 14.692 -1.0268 0.1945 0.6342 + 3606TIP3 H265442 10.577 9.246 14.632 0.9357 1.1436 1.3850 + 3607TIP3 OH265443 5.914 5.778 10.495 -0.3287 0.0485 -0.2487 + 3607TIP3 H165444 5.863 5.737 10.426 0.0262 0.9837 -1.0793 + 3607TIP3 H265445 5.989 5.818 10.451 1.4230 -1.6919 0.9928 + 3608TIP3 OH265446 6.804 0.888 10.314 -0.4887 0.0481 -0.2468 + 3608TIP3 H165447 6.888 0.854 10.281 0.0929 2.4370 -1.5310 + 3608TIP3 H265448 6.750 0.810 10.328 1.7912 -1.5525 0.2426 + 3609TIP3 OH265449 3.968 9.466 12.335 0.4268 0.0510 0.1416 + 3609TIP3 H165450 3.875 9.485 12.347 0.4124 1.3285 -1.5755 + 3609TIP3 H265451 3.972 9.370 12.328 -0.5152 -0.1442 1.8280 + 3610TIP3 OH265452 4.243 1.612 13.184 -0.4805 0.2180 0.5518 + 3610TIP3 H165453 4.270 1.643 13.271 -0.0627 -2.0552 1.2933 + 3610TIP3 H265454 4.282 1.674 13.123 2.4922 -0.2375 1.8301 + 3611TIP3 OH265455 8.198 8.512 15.284 -0.4831 -0.1338 -0.9363 + 3611TIP3 H165456 8.289 8.493 15.308 -0.5283 1.6319 0.8448 + 3611TIP3 H265457 8.190 8.607 15.293 -2.4417 -0.2137 -1.3724 + 3612TIP3 OH265458 4.713 9.186 11.332 -0.1593 -0.3123 0.2685 + 3612TIP3 H165459 4.667 9.104 11.348 0.0782 -0.4226 0.3833 + 3612TIP3 H265460 4.798 9.175 11.375 0.5338 -0.6582 -1.1175 + 3613TIP3 OH265461 6.827 4.063 9.708 0.7057 -0.1281 -0.5452 + 3613TIP3 H165462 6.807 4.156 9.705 -1.2851 -0.5209 -1.1670 + 3613TIP3 H265463 6.832 4.042 9.801 0.2999 0.4505 -0.3892 + 3614TIP3 OH265464 6.291 5.500 10.508 0.5436 -0.2586 0.2895 + 3614TIP3 H165465 6.222 5.500 10.441 -0.0053 -3.2252 0.7100 + 3614TIP3 H265466 6.271 5.577 10.561 -2.1222 -0.6425 0.0208 + 3615TIP3 OH265467 7.661 0.594 10.123 -0.2554 0.4261 -0.0876 + 3615TIP3 H165468 7.740 0.553 10.158 1.4075 1.8334 -1.9733 + 3615TIP3 H265469 7.609 0.521 10.091 1.0090 -0.4552 -0.2135 + 3616TIP3 OH265470 4.470 0.391 13.009 -0.3309 -0.4375 0.3114 + 3616TIP3 H165471 4.411 0.334 12.958 0.5447 -1.5651 0.5208 + 3616TIP3 H265472 4.558 0.369 12.977 0.0433 0.6692 0.5438 + 3617TIP3 OH265473 6.611 2.582 11.348 0.1407 -0.5009 0.3600 + 3617TIP3 H165474 6.648 2.666 11.375 -0.4896 1.1258 -3.3368 + 3617TIP3 H265475 6.518 2.588 11.370 -0.2163 0.4994 -1.2382 + 3618TIP3 OH265476 3.029 2.226 8.973 0.0308 -0.6253 -0.0284 + 3618TIP3 H165477 2.984 2.189 8.898 -1.6764 -0.2846 0.7790 + 3618TIP3 H265478 3.068 2.308 8.940 1.3607 -1.6425 -1.0911 + 3619TIP3 OH265479 5.174 8.373 9.159 -0.7315 0.4250 -0.3033 + 3619TIP3 H165480 5.173 8.462 9.195 -1.7037 0.4763 -0.4071 + 3619TIP3 H265481 5.260 8.339 9.180 -0.1465 1.5856 -0.7295 + 3620TIP3 OH265482 8.156 2.794 7.621 -0.7814 -0.4066 0.5257 + 3620TIP3 H165483 8.247 2.796 7.590 -1.2719 -0.0517 -0.9479 + 3620TIP3 H265484 8.104 2.772 7.544 -1.8779 -1.7148 1.5813 + 3621TIP3 OH265485 1.144 3.662 14.747 0.6112 0.1200 -0.0871 + 3621TIP3 H165486 1.149 3.573 14.783 -0.6406 0.0625 -0.0110 + 3621TIP3 H265487 1.051 3.683 14.748 0.8830 1.4082 -0.1984 + 3622TIP3 OH265488 7.218 4.066 8.940 0.0107 -0.3243 -0.1132 + 3622TIP3 H165489 7.259 4.152 8.935 -0.3721 -0.1538 -0.3562 + 3622TIP3 H265490 7.165 4.069 9.020 0.7938 -0.6900 0.4286 + 3623TIP3 OH265491 1.828 11.186 8.537 0.3475 0.2275 0.0554 + 3623TIP3 H165492 1.746 11.234 8.533 -0.6040 -1.3938 -1.5262 + 3623TIP3 H265493 1.807 11.105 8.583 1.5104 0.5480 1.2120 + 3624TIP3 OH265494 2.180 0.776 10.286 0.1193 0.7377 0.4862 + 3624TIP3 H165495 2.227 0.859 10.297 -1.3339 1.5927 0.5073 + 3624TIP3 H265496 2.249 0.710 10.280 1.3250 1.9778 0.1773 + 3625TIP3 OH265497 10.370 0.495 8.831 -0.0218 0.5056 -0.0385 + 3625TIP3 H165498 10.394 0.508 8.739 1.3739 -1.0194 0.0841 + 3625TIP3 H265499 10.358 0.401 8.840 1.7140 0.3905 1.7544 + 3626TIP3 OH265500 8.064 2.437 9.405 0.1768 -0.2474 -0.4061 + 3626TIP3 H165501 8.145 2.424 9.356 -0.0598 -2.1880 -0.3783 + 3626TIP3 H265502 8.020 2.352 9.400 -1.5753 0.5909 0.0880 + 3627TIP3 OH265503 2.657 4.910 14.323 0.3557 0.4780 -0.4178 + 3627TIP3 H165504 2.701 4.825 14.330 0.4769 0.7122 3.4727 + 3627TIP3 H265505 2.694 4.949 14.244 1.9890 -2.1307 -1.0768 + 3628TIP3 OH265506 10.118 5.053 11.883 0.2751 -0.3724 0.1669 + 3628TIP3 H165507 10.132 5.114 11.811 -1.5561 -0.4329 -0.2721 + 3628TIP3 H265508 10.066 4.983 11.845 -0.4350 -0.5700 1.4670 + 3629TIP3 OH265509 0.867 11.160 11.536 -0.1959 0.1301 0.4742 + 3629TIP3 H165510 0.956 11.152 11.570 0.8330 0.6694 -1.8859 + 3629TIP3 H265511 0.836 11.245 11.569 0.6504 0.5119 0.2906 + 3630TIP3 OH265512 6.315 4.651 13.638 -0.2069 0.0150 -0.2758 + 3630TIP3 H165513 6.318 4.590 13.564 0.9720 -0.3496 0.0571 + 3630TIP3 H265514 6.316 4.596 13.716 -0.1802 0.4257 0.0203 + 3631TIP3 OH265515 9.227 0.483 12.695 0.3691 0.4171 0.2737 + 3631TIP3 H165516 9.152 0.484 12.754 0.8263 0.1501 0.8605 + 3631TIP3 H265517 9.205 0.417 12.629 0.0510 0.3996 0.3958 + 3632TIP3 OH265518 2.491 3.531 12.753 -0.0240 -0.3362 -0.5823 + 3632TIP3 H165519 2.487 3.441 12.783 -1.5668 -0.1817 -0.2636 + 3632TIP3 H265520 2.488 3.584 12.833 -0.8144 0.0119 -0.8267 + 3633TIP3 OH265521 6.148 4.581 8.828 0.2954 0.8685 -0.0795 + 3633TIP3 H165522 6.159 4.571 8.733 0.3543 2.0335 -0.2069 + 3633TIP3 H265523 6.180 4.498 8.864 1.2717 0.8118 -1.0127 + 3634TIP3 OH265524 5.726 3.700 13.237 -0.6619 0.3042 -0.1313 + 3634TIP3 H165525 5.698 3.709 13.328 -1.0302 -0.7419 -0.1220 + 3634TIP3 H265526 5.709 3.608 13.216 -0.0073 0.3854 -1.0684 + 3635TIP3 OH265527 5.412 0.052 9.513 0.7560 0.4252 0.1518 + 3635TIP3 H165528 5.335 0.087 9.469 1.3937 1.2858 -0.3428 + 3635TIP3 H265529 5.442 0.124 9.569 0.5291 -0.3143 1.2538 + 3636TIP3 OH265530 6.850 3.432 10.176 -0.4024 -0.3229 0.2641 + 3636TIP3 H165531 6.893 3.378 10.242 -1.6060 -0.9344 0.5756 + 3636TIP3 H265532 6.807 3.369 10.118 -1.4646 0.2859 0.3799 + 3637TIP3 OH265533 5.331 6.117 13.545 0.1858 -0.1317 0.0816 + 3637TIP3 H165534 5.294 6.204 13.531 1.3031 0.6477 1.7253 + 3637TIP3 H265535 5.403 6.130 13.606 0.5007 -2.1896 0.2416 + 3638TIP3 OH265536 9.755 8.791 12.096 -0.3459 0.3967 0.4166 + 3638TIP3 H165537 9.814 8.785 12.171 0.0775 0.4966 0.0971 + 3638TIP3 H265538 9.696 8.717 12.106 1.5842 -1.4015 -0.7578 + 3639TIP3 OH265539 9.072 6.793 9.148 0.1955 0.1837 0.3414 + 3639TIP3 H165540 9.024 6.802 9.230 -0.6790 0.0563 -0.1451 + 3639TIP3 H265541 9.143 6.733 9.169 -1.0798 -1.3098 0.5802 + 3640TIP3 OH265542 6.702 6.098 12.097 0.8274 0.4298 0.3680 + 3640TIP3 H165543 6.692 6.165 12.029 0.9550 0.2578 0.1747 + 3640TIP3 H265544 6.732 6.145 12.174 -2.3224 1.1287 1.2881 + 3641TIP3 OH265545 8.680 3.712 8.867 -0.4678 0.6571 0.5349 + 3641TIP3 H165546 8.727 3.787 8.830 -0.2689 -0.1216 -0.8447 + 3641TIP3 H265547 8.749 3.650 8.892 -0.6897 0.3413 0.3659 + 3642TIP3 OH265548 9.698 3.779 9.314 -0.3854 0.7118 0.1529 + 3642TIP3 H165549 9.628 3.817 9.261 -1.0621 -1.0311 -0.2687 + 3642TIP3 H265550 9.659 3.700 9.351 0.7640 0.7405 1.5230 + 3643TIP3 OH265551 3.050 3.970 8.377 -0.1588 0.2289 0.1622 + 3643TIP3 H165552 3.093 3.894 8.336 -0.2191 0.8669 -1.1231 + 3643TIP3 H265553 3.063 4.041 8.316 -0.5482 1.1540 1.1244 + 3644TIP3 OH265554 3.412 2.359 13.747 0.2376 -0.8316 0.4445 + 3644TIP3 H165555 3.443 2.319 13.666 -1.2022 3.5466 -2.6952 + 3644TIP3 H265556 3.320 2.378 13.730 0.7175 3.4478 1.4365 + 3645TIP3 OH265557 5.436 0.051 8.632 0.4437 -0.0845 0.8603 + 3645TIP3 H165558 5.401 -0.030 8.596 -0.3461 1.0905 -1.1372 + 3645TIP3 H265559 5.363 0.089 8.681 -0.2520 0.9166 -0.8544 + 3646TIP3 OH265560 1.317 8.698 8.388 0.4058 0.0706 -0.4446 + 3646TIP3 H165561 1.308 8.792 8.374 -0.1984 0.0500 -0.1907 + 3646TIP3 H265562 1.230 8.663 8.373 0.6831 -0.4860 -0.7895 + 3647TIP3 OH265563 0.651 7.192 13.255 -0.0464 0.1515 0.3637 + 3647TIP3 H165564 0.676 7.278 13.289 -0.6660 1.1422 -1.4923 + 3647TIP3 H265565 0.734 7.149 13.235 0.2744 1.2186 -0.6996 + 3648TIP3 OH265566 5.947 4.396 14.004 0.0459 0.1867 -0.0623 + 3648TIP3 H165567 5.864 4.364 13.968 0.6805 0.1060 -1.5548 + 3648TIP3 H265568 5.921 4.452 14.077 -1.2073 -1.5901 0.9347 + 3649TIP3 OH265569 0.964 10.217 10.728 -0.2873 0.4190 0.0089 + 3649TIP3 H165570 1.059 10.230 10.734 -0.2254 -0.5460 1.6171 + 3649TIP3 H265571 0.953 10.145 10.667 0.1182 -0.3819 0.8599 + 3650TIP3 OH265572 8.668 2.499 12.790 -0.0270 0.2961 -0.3426 + 3650TIP3 H165573 8.721 2.577 12.770 2.4493 -1.6076 -1.7574 + 3650TIP3 H265574 8.730 2.426 12.786 -1.6649 -1.5993 3.5340 + 3651TIP3 OH265575 3.907 7.624 14.103 -0.1686 0.2249 -0.0176 + 3651TIP3 H165576 3.841 7.590 14.042 -0.7613 -0.2243 0.8623 + 3651TIP3 H265577 3.859 7.685 14.159 -0.0259 -0.7035 1.1491 + 3652TIP3 OH265578 11.345 4.702 8.028 0.1171 -0.2896 0.2310 + 3652TIP3 H165579 11.438 4.680 8.031 0.5122 1.3197 1.1636 + 3652TIP3 H265580 11.325 4.708 7.934 0.5347 -2.1651 -0.0111 + 3653TIP3 OH265581 0.150 10.653 12.329 -0.0543 -0.5471 0.0885 + 3653TIP3 H165582 0.210 10.636 12.257 -0.6985 1.1185 -0.9100 + 3653TIP3 H265583 0.076 10.697 12.288 -0.2998 0.7471 1.8146 + 3654TIP3 OH265584 11.330 9.958 11.277 0.1260 0.8072 -0.2332 + 3654TIP3 H165585 11.376 10.033 11.314 -0.4651 0.9437 0.2481 + 3654TIP3 H265586 11.247 9.994 11.246 -0.9866 0.0598 1.6994 + 3655TIP3 OH265587 8.470 9.625 14.428 -0.3806 0.1996 -0.0620 + 3655TIP3 H165588 8.512 9.553 14.379 -1.6555 -0.5507 -0.0834 + 3655TIP3 H265589 8.534 9.647 14.495 1.2200 0.9249 -1.7249 + 3656TIP3 OH265590 8.727 6.929 7.649 0.0333 0.0450 0.4496 + 3656TIP3 H165591 8.654 6.938 7.710 0.3258 0.4845 0.7388 + 3656TIP3 H265592 8.741 6.835 7.643 1.5802 0.0195 2.9807 + 3657TIP3 OH265593 0.157 5.238 9.732 -0.3550 0.1902 -0.2166 + 3657TIP3 H165594 0.098 5.259 9.659 1.7287 -1.2971 -2.4786 + 3657TIP3 H265595 0.181 5.147 9.718 2.3219 0.6787 0.6588 + 3658TIP3 OH265596 1.832 10.595 11.661 0.1968 -0.2398 -0.1184 + 3658TIP3 H165597 1.812 10.517 11.610 -0.4822 0.7955 -1.4923 + 3658TIP3 H265598 1.925 10.588 11.680 0.2215 -1.1976 -0.5410 + 3659TIP3 OH265599 3.770 10.561 10.007 0.5953 0.0469 0.0297 + 3659TIP3 H165600 3.690 10.595 10.046 0.2858 -1.1704 0.4722 + 3659TIP3 H265601 3.743 10.527 9.922 0.4497 -1.1400 0.5263 + 3660TIP3 OH265602 5.391 7.273 9.931 -0.2318 0.5078 0.1462 + 3660TIP3 H165603 5.341 7.333 9.874 -0.1120 0.1479 -0.3426 + 3660TIP3 H265604 5.327 7.208 9.959 0.3009 -0.9642 -1.8757 + 3661TIP3 OH265605 4.254 2.326 7.542 0.8752 0.4032 0.2807 + 3661TIP3 H165606 4.338 2.351 7.505 -0.0220 1.5367 -1.1404 + 3661TIP3 H265607 4.261 2.232 7.558 1.8561 0.1698 -1.3418 + 3662TIP3 OH265608 0.233 11.189 8.959 -0.5254 -0.7394 0.6764 + 3662TIP3 H165609 0.178 11.235 9.023 -0.7921 -1.6807 1.1424 + 3662TIP3 H265610 0.242 11.251 8.886 -3.1004 -0.9175 0.1079 + 3663TIP3 OH265611 4.462 0.232 7.342 0.2110 -0.5593 -0.2283 + 3663TIP3 H165612 4.426 0.190 7.264 -3.8385 2.3620 -0.2608 + 3663TIP3 H265613 4.421 0.187 7.415 0.3330 -0.3348 -0.0210 + 3664TIP3 OH265614 3.666 5.632 10.128 -0.1991 0.2922 0.0042 + 3664TIP3 H165615 3.728 5.631 10.201 0.3207 1.7487 -0.3850 + 3664TIP3 H265616 3.635 5.541 10.122 -0.1721 0.1171 1.9454 + 3665TIP3 OH265617 2.218 4.369 7.907 -0.1503 0.2716 -0.1236 + 3665TIP3 H165618 2.249 4.398 7.821 0.8808 0.0251 0.1437 + 3665TIP3 H265619 2.123 4.373 7.901 -0.0802 1.5696 -0.8196 + 3666TIP3 OH265620 4.732 2.788 11.956 -0.1242 0.2156 -0.0090 + 3666TIP3 H165621 4.711 2.711 11.902 -0.0334 -0.1880 0.5272 + 3666TIP3 H265622 4.709 2.862 11.900 0.7159 -0.1754 -0.9185 + 3667TIP3 OH265623 5.188 10.803 13.168 0.7234 0.1253 0.7512 + 3667TIP3 H165624 5.231 10.877 13.210 -0.8100 0.0187 2.6365 + 3667TIP3 H265625 5.181 10.737 13.237 -0.3558 -0.7213 -0.1298 + 3668TIP3 OH265626 5.179 2.605 11.581 -0.0013 -0.2171 0.3747 + 3668TIP3 H165627 5.260 2.631 11.625 -0.2298 -0.3878 0.9074 + 3668TIP3 H265628 5.132 2.687 11.565 -0.7631 -0.2567 2.1325 + 3669TIP3 OH265629 5.448 0.247 7.826 -0.0511 0.2353 -0.1413 + 3669TIP3 H165630 5.406 0.291 7.900 -2.0999 -0.1325 -1.0355 + 3669TIP3 H265631 5.482 0.165 7.864 -1.2278 -0.0328 0.3996 + 3670TIP3 OH265632 5.442 6.132 11.180 -0.1840 -0.1625 0.0725 + 3670TIP3 H165633 5.407 6.075 11.111 -3.2291 1.5724 0.0030 + 3670TIP3 H265634 5.437 6.079 11.259 -1.0229 -0.6901 -0.3161 + 3671TIP3 OH265635 5.691 3.106 9.225 -0.1052 0.1471 0.1175 + 3671TIP3 H165636 5.750 3.051 9.276 -0.7331 0.4052 1.1434 + 3671TIP3 H265637 5.612 3.053 9.215 -0.5014 0.6425 0.6183 + 3672TIP3 OH265638 9.689 3.056 11.912 0.4117 -0.1941 -0.0446 + 3672TIP3 H165639 9.678 3.146 11.880 -0.8454 -0.0781 0.6400 + 3672TIP3 H265640 9.686 3.003 11.832 2.2396 0.4199 -0.5609 + 3673TIP3 OH265641 0.445 0.004 12.498 0.4118 -0.4380 0.2664 + 3673TIP3 H165642 0.477 0.092 12.521 0.4007 0.2558 -2.0114 + 3673TIP3 H265643 0.522 -0.052 12.506 0.7646 0.0640 0.4553 + 3674TIP3 OH265644 4.218 9.997 13.277 0.0401 0.0878 0.1386 + 3674TIP3 H165645 4.126 10.007 13.252 0.1201 -0.3135 -0.3358 + 3674TIP3 H265646 4.238 9.905 13.261 0.4352 0.0917 0.5633 + 3675TIP3 OH265647 4.890 8.472 9.786 -0.0394 0.0976 -0.6472 + 3675TIP3 H165648 4.816 8.415 9.809 0.2864 -0.5633 -1.2040 + 3675TIP3 H265649 4.964 8.436 9.834 -0.5109 2.2413 1.9505 + 3676TIP3 OH265650 8.976 3.341 7.422 0.2109 0.0027 0.0664 + 3676TIP3 H165651 8.908 3.334 7.489 0.3807 -0.8147 0.1676 + 3676TIP3 H265652 8.945 3.284 7.351 0.4010 0.2639 -0.2255 + 3677TIP3 OH265653 2.414 3.140 11.573 -0.6590 0.0303 0.1859 + 3677TIP3 H165654 2.372 3.219 11.540 -0.8504 -0.0576 0.2186 + 3677TIP3 H265655 2.507 3.152 11.552 -0.7381 0.1010 -0.1389 + 3678TIP3 OH265656 4.846 9.007 11.050 0.4416 -0.2563 0.0414 + 3678TIP3 H165657 4.873 8.934 10.994 0.3493 0.4877 -1.0021 + 3678TIP3 H265658 4.768 9.042 11.008 0.6051 0.5792 0.4093 + 3679TIP3 OH265659 8.479 9.009 10.452 -0.2106 0.1187 0.0359 + 3679TIP3 H165660 8.475 8.917 10.426 1.8126 -1.2929 3.9248 + 3679TIP3 H265661 8.394 9.025 10.494 0.5514 -1.2010 2.3185 + 3680TIP3 OH265662 0.068 8.441 8.783 -0.0313 0.5303 -0.1233 + 3680TIP3 H165663 0.107 8.446 8.696 1.1610 2.2238 0.4491 + 3680TIP3 H265664 0.143 8.442 8.843 -0.7993 -1.2140 0.9390 + 3681TIP3 OH265665 3.426 2.664 12.526 0.1436 0.3132 0.4465 + 3681TIP3 H165666 3.364 2.591 12.527 -0.1156 0.4687 -1.2778 + 3681TIP3 H265667 3.374 2.740 12.549 -0.4075 0.4829 -1.2373 + 3682TIP3 OH265668 3.067 4.347 10.276 0.3355 0.0736 -0.2720 + 3682TIP3 H165669 3.017 4.271 10.307 2.2047 -0.6106 1.2961 + 3682TIP3 H265670 3.019 4.423 10.310 0.1614 -0.5434 0.9060 + 3683TIP3 OH265671 0.088 10.472 9.398 0.4768 0.1164 0.1806 + 3683TIP3 H165672 0.123 10.554 9.364 0.5454 -0.7609 -2.0515 + 3683TIP3 H265673 -0.006 10.487 9.406 0.4154 0.2802 -0.7229 + 3684TIP3 OH265674 4.295 11.344 9.592 0.4995 -0.3775 0.1953 + 3684TIP3 H165675 4.350 11.419 9.615 1.6635 -0.8901 -0.8026 + 3684TIP3 H265676 4.275 11.358 9.500 0.1516 -0.9432 0.1887 + 3685TIP3 OH265677 1.713 0.346 12.132 0.3032 -0.1725 0.0669 + 3685TIP3 H165678 1.744 0.427 12.173 -0.4498 -0.0317 0.3695 + 3685TIP3 H265679 1.750 0.349 12.044 0.4679 0.3926 0.1492 + 3686TIP3 OH265680 0.101 11.568 14.333 -0.1063 -0.3455 -0.4377 + 3686TIP3 H165681 0.110 11.484 14.378 -1.7473 -0.8909 -1.0570 + 3686TIP3 H265682 0.131 11.551 14.244 -1.2706 -0.5479 -0.8122 + 3687TIP3 OH265683 5.417 3.027 12.842 0.0804 0.2168 0.1671 + 3687TIP3 H165684 5.368 2.953 12.806 -0.3546 0.2804 0.6103 + 3687TIP3 H265685 5.441 3.079 12.766 1.8894 -1.2513 -0.3448 + 3688TIP3 OH265686 10.296 11.097 7.880 0.4698 0.1102 0.2674 + 3688TIP3 H165687 10.280 11.034 7.810 -1.8749 1.9123 -0.9567 + 3688TIP3 H265688 10.335 11.045 7.950 0.4517 -2.2838 -1.3707 + 3689TIP3 OH265689 0.543 5.434 7.354 -0.2636 0.4260 0.2795 + 3689TIP3 H165690 0.528 5.380 7.431 -1.3953 -0.1475 -0.3140 + 3689TIP3 H265691 0.520 5.377 7.280 0.1470 1.1766 -0.4428 + 3690TIP3 OH265692 8.799 5.444 9.319 0.1287 -0.2794 0.4318 + 3690TIP3 H165693 8.731 5.377 9.313 0.1236 -0.1538 -1.6365 + 3690TIP3 H265694 8.825 5.460 9.229 1.3270 1.3102 1.0093 + 3691TIP3 OH265695 4.256 7.908 14.706 0.2905 -0.0555 -0.1917 + 3691TIP3 H165696 4.256 7.852 14.628 0.6600 -0.5174 0.1280 + 3691TIP3 H265697 4.334 7.880 14.755 -1.1124 -1.3399 1.4410 + 3692TIP3 OH265698 5.997 3.729 8.382 -0.8290 -0.3723 -0.1183 + 3692TIP3 H165699 5.986 3.655 8.322 1.4593 -0.9896 0.0973 + 3692TIP3 H265700 5.925 3.721 8.444 -2.0653 -0.9205 -1.5767 + 3693TIP3 OH265701 10.595 2.636 14.779 0.2091 -0.2020 0.1281 + 3693TIP3 H165702 10.567 2.574 14.846 -0.6085 0.7852 0.7447 + 3693TIP3 H265703 10.586 2.722 14.821 2.2036 0.3091 -0.3693 + 3694TIP3 OH265704 9.747 8.979 14.837 -0.7049 0.0547 -0.0593 + 3694TIP3 H165705 9.832 9.005 14.870 -0.2890 -2.1682 0.8114 + 3694TIP3 H265706 9.686 8.996 14.908 -0.0753 -3.1418 1.4478 + 3695TIP3 OH265707 6.082 1.778 11.522 0.0036 0.0005 0.0933 + 3695TIP3 H165708 6.176 1.775 11.504 -0.3920 0.4208 -2.4086 + 3695TIP3 H265709 6.067 1.864 11.560 0.4698 0.4436 -0.7040 + 3696TIP3 OH265710 3.714 6.060 8.885 -0.5101 0.1265 0.1447 + 3696TIP3 H165711 3.697 5.986 8.944 -1.2073 -0.1403 -0.3723 + 3696TIP3 H265712 3.631 6.073 8.839 0.1617 -0.0403 -1.1776 + 3697TIP3 OH265713 11.220 8.340 9.307 0.4975 0.1414 -0.0102 + 3697TIP3 H165714 11.154 8.369 9.369 0.0306 0.5022 -0.6596 + 3697TIP3 H265715 11.301 8.383 9.334 0.5570 -0.5844 1.0050 + 3698TIP3 OH265716 4.865 4.665 7.199 -0.5272 0.0328 0.3446 + 3698TIP3 H165717 4.924 4.673 7.123 -0.7813 -1.2951 -0.0097 + 3698TIP3 H265718 4.784 4.631 7.163 -0.1157 -2.2501 1.4240 + 3699TIP3 OH265719 6.746 6.044 12.798 -0.0463 0.4101 -0.5273 + 3699TIP3 H165720 6.728 6.119 12.855 0.4191 0.4219 -0.3903 + 3699TIP3 H265721 6.741 5.968 12.856 0.4201 0.4214 -0.4669 + 3700TIP3 OH265722 6.524 0.958 13.158 0.3664 0.1306 -0.2173 + 3700TIP3 H165723 6.509 0.866 13.138 -0.8797 0.5840 -1.5312 + 3700TIP3 H265724 6.615 0.974 13.133 0.1588 -0.4106 -1.3678 + 3701TIP3 OH265725 7.241 0.924 12.565 -0.1681 0.2233 -0.5065 + 3701TIP3 H165726 7.253 1.013 12.598 -2.6498 0.9911 -1.4840 + 3701TIP3 H265727 7.262 0.868 12.640 -1.7180 1.7547 1.1626 + 3702TIP3 OH265728 8.881 11.000 10.156 -0.3669 0.5296 -0.1583 + 3702TIP3 H165729 8.905 10.916 10.116 0.5275 0.7566 -0.1259 + 3702TIP3 H265730 8.867 10.978 10.249 -1.7580 0.1308 -0.4401 + 3703TIP3 OH265731 3.777 0.767 8.110 -0.1864 0.8822 -0.1327 + 3703TIP3 H165732 3.817 0.740 8.028 2.1461 -1.2047 1.5122 + 3703TIP3 H265733 3.695 0.809 8.085 -1.1320 -2.4026 -3.4112 + 3704TIP3 OH265734 3.143 10.262 11.496 -0.2420 -0.2335 0.1296 + 3704TIP3 H165735 3.211 10.318 11.533 1.3222 -0.8723 -1.6523 + 3704TIP3 H265736 3.178 10.233 11.412 -2.5276 -0.9682 -0.6579 + 3705TIP3 OH265737 9.318 1.774 8.299 0.2381 0.0136 -0.0036 + 3705TIP3 H165738 9.312 1.867 8.276 -2.8575 0.3426 1.6311 + 3705TIP3 H265739 9.246 1.733 8.251 0.1805 -1.1210 1.0211 + 3706TIP3 OH265740 2.919 9.813 9.136 0.3251 0.2033 -0.1328 + 3706TIP3 H165741 2.972 9.836 9.212 0.3449 -0.3280 0.0194 + 3706TIP3 H265742 2.839 9.776 9.173 -0.2799 1.2482 -0.3562 + 3707TIP3 OH265743 1.778 2.679 10.036 -0.0109 0.0137 -0.4030 + 3707TIP3 H165744 1.799 2.670 10.129 2.6081 0.1493 -0.9210 + 3707TIP3 H265745 1.690 2.643 10.028 -0.1470 -0.3525 2.0546 + 3708TIP3 OH265746 2.185 5.392 14.085 -0.0093 -0.2623 -0.1164 + 3708TIP3 H165747 2.184 5.304 14.049 1.6738 -0.9966 1.4521 + 3708TIP3 H265748 2.215 5.448 14.014 -0.0323 -1.1122 -0.7999 + 3709TIP3 OH265749 0.615 3.477 12.237 -0.0793 -0.1518 -0.1179 + 3709TIP3 H165750 0.668 3.546 12.276 -0.2439 1.5850 -2.7061 + 3709TIP3 H265751 0.677 3.425 12.186 -0.1336 -1.2929 0.9380 + 3710TIP3 OH265752 1.054 5.160 10.721 0.3844 0.0606 -0.1155 + 3710TIP3 H165753 0.958 5.161 10.718 0.3333 -0.0391 1.0900 + 3710TIP3 H265754 1.075 5.137 10.811 1.5550 0.7086 -0.2026 + 3711TIP3 OH265755 4.873 6.642 12.641 0.4425 -0.6243 -0.1997 + 3711TIP3 H165756 4.840 6.582 12.707 1.9313 -0.8200 0.4072 + 3711TIP3 H265757 4.969 6.637 12.649 0.6279 1.0805 -0.7896 + 3712TIP3 OH265758 5.522 7.126 13.109 0.4556 -0.5763 -0.2971 + 3712TIP3 H165759 5.613 7.106 13.089 0.6312 -1.5218 1.2889 + 3712TIP3 H265760 5.474 7.049 13.077 0.5052 -1.1482 0.9497 + 3713TIP3 OH265761 8.474 6.327 9.554 0.1110 -0.2671 0.7495 + 3713TIP3 H165762 8.408 6.279 9.504 2.1552 -1.5426 -0.8792 + 3713TIP3 H265763 8.501 6.397 9.495 0.0929 0.3875 1.5019 + 3714TIP3 OH265764 5.371 9.141 11.888 0.0501 -0.4603 0.2289 + 3714TIP3 H165765 5.421 9.104 11.815 0.1260 -1.2255 0.6597 + 3714TIP3 H265766 5.280 9.141 11.856 0.2648 0.6723 -0.4456 + 3715TIP3 OH265767 3.780 8.483 13.003 0.6024 0.0175 0.4086 + 3715TIP3 H165768 3.785 8.475 13.098 1.4101 -2.0830 0.2380 + 3715TIP3 H265769 3.862 8.526 12.978 0.0994 1.1811 0.6778 + 3716TIP3 OH265770 7.524 4.672 10.281 -0.2010 0.1495 0.1672 + 3716TIP3 H165771 7.435 4.680 10.313 -0.6700 0.6102 -1.1905 + 3716TIP3 H265772 7.534 4.580 10.257 -0.5092 0.2124 -0.2102 + 3717TIP3 OH265773 1.669 4.876 9.137 -0.3996 -0.1325 0.4398 + 3717TIP3 H165774 1.760 4.856 9.160 0.1941 -0.7433 -2.1349 + 3717TIP3 H265775 1.675 4.918 9.052 -2.5000 0.8200 0.7066 + 3718TIP3 OH265776 6.447 3.679 9.811 -0.3109 0.2057 -0.0352 + 3718TIP3 H165777 6.525 3.700 9.862 -0.6592 0.0529 0.5709 + 3718TIP3 H265778 6.418 3.762 9.775 0.4638 0.1804 -0.7557 + 3719TIP3 OH265779 4.525 0.684 7.729 -0.2575 -0.4076 0.3598 + 3719TIP3 H165780 4.602 0.681 7.787 0.3946 -1.4352 -0.5130 + 3719TIP3 H265781 4.552 0.741 7.657 0.0184 -1.4482 -0.3766 + 3720TIP3 OH265782 5.098 1.940 11.724 -0.1767 0.0732 -0.6603 + 3720TIP3 H165783 5.061 1.965 11.640 -0.1481 -0.2204 -0.7605 + 3720TIP3 H265784 5.113 1.846 11.718 -0.0840 0.0644 -0.3626 + 3721TIP3 OH265785 10.730 1.580 11.871 -0.2001 0.2577 -0.0864 + 3721TIP3 H165786 10.774 1.634 11.938 0.1150 -0.3516 0.2022 + 3721TIP3 H265787 10.784 1.502 11.864 -0.3755 0.2010 -0.8793 + 3722TIP3 OH265788 7.558 5.496 11.745 -0.0567 -0.0811 -0.5802 + 3722TIP3 H165789 7.500 5.428 11.778 0.0050 1.0624 2.1487 + 3722TIP3 H265790 7.501 5.571 11.729 0.2419 0.0745 -0.9445 + 3723TIP3 OH265791 2.896 10.343 9.330 -0.1003 -0.4961 -0.3522 + 3723TIP3 H165792 2.929 10.405 9.266 0.2488 -0.1443 0.1621 + 3723TIP3 H265793 2.804 10.366 9.342 0.4470 1.0952 1.1565 + 3724TIP3 OH265794 11.000 0.723 9.512 -0.6118 -0.6042 0.3210 + 3724TIP3 H165795 10.947 0.802 9.506 -0.8298 -0.7590 0.1800 + 3724TIP3 H265796 10.938 0.652 9.500 -0.4559 -0.8062 0.6777 + 3725TIP3 OH265797 6.035 11.247 13.144 -0.0285 -0.1189 0.1507 + 3725TIP3 H165798 6.033 11.206 13.057 -0.2712 -1.2330 0.6669 + 3725TIP3 H265799 5.994 11.333 13.131 -1.0777 -0.7167 -0.6156 + 3726TIP3 OH265800 4.204 6.922 6.567 0.0437 0.2888 -0.1031 + 3726TIP3 H165801 4.111 6.942 6.559 -0.1164 -0.0975 0.7525 + 3726TIP3 H265802 4.207 6.830 6.593 0.5898 0.8157 1.8130 + 3727TIP3 OH265803 2.225 1.338 11.883 0.1328 -0.0265 0.9332 + 3727TIP3 H165804 2.294 1.271 11.887 -1.6498 -2.1764 -1.4780 + 3727TIP3 H265805 2.175 1.326 11.964 0.7940 -0.4929 1.2796 + 3728TIP3 OH265806 6.781 0.861 10.705 -0.5224 -0.3497 -0.1596 + 3728TIP3 H165807 6.795 0.864 10.800 0.8003 -0.0173 -0.3498 + 3728TIP3 H265808 6.748 0.948 10.683 -0.2198 -0.2228 -0.1023 + 3729TIP3 OH265809 7.779 3.753 13.205 -0.6857 -0.2390 -0.3165 + 3729TIP3 H165810 7.855 3.697 13.191 -0.3997 0.4477 -1.7681 + 3729TIP3 H265811 7.728 3.745 13.124 0.3588 3.0224 -1.4379 + 3730TIP3 OH265812 1.828 0.220 13.595 -0.3638 -0.4949 0.4716 + 3730TIP3 H165813 1.844 0.127 13.611 -0.4864 -0.5006 0.5659 + 3730TIP3 H265814 1.804 0.225 13.503 -0.0982 -0.5236 0.4013 + 3731TIP3 OH265815 2.504 1.054 11.542 -0.0994 -0.2126 -0.3227 + 3731TIP3 H165816 2.422 1.096 11.569 -0.4941 -0.5213 -0.9904 + 3731TIP3 H265817 2.525 0.994 11.613 -0.7521 -0.5225 -0.3764 + 3732TIP3 OH265818 0.862 6.680 11.132 0.1811 0.2878 -0.2282 + 3732TIP3 H165819 0.942 6.652 11.088 -0.4362 -1.3990 -0.3460 + 3732TIP3 H265820 0.872 6.774 11.143 2.3265 0.0647 0.0731 + 3733TIP3 OH265821 2.973 5.422 11.150 -0.0236 0.1642 -0.2184 + 3733TIP3 H165822 2.910 5.360 11.186 0.8464 -0.0492 0.9714 + 3733TIP3 H265823 3.049 5.416 11.207 0.2847 1.9602 -0.3665 + 3734TIP3 OH265824 7.392 6.698 13.035 0.0224 -0.5943 -0.6623 + 3734TIP3 H165825 7.317 6.696 12.976 -0.3654 -1.9407 -0.1722 + 3734TIP3 H265826 7.357 6.725 13.119 -0.0592 -1.8670 -0.2714 + 3735TIP3 OH265827 2.024 4.042 9.932 -0.5576 0.0693 -0.1008 + 3735TIP3 H165828 2.062 3.984 9.865 0.1091 0.3949 -0.0153 + 3735TIP3 H265829 2.077 4.121 9.928 -0.7636 0.2469 0.5398 + 3736TIP3 OH265830 1.468 3.950 8.224 0.5101 0.8919 0.4140 + 3736TIP3 H165831 1.388 3.930 8.175 -0.5508 2.1242 1.5578 + 3736TIP3 H265832 1.508 4.022 8.176 1.4342 -0.2617 -0.6309 + 3737TIP3 OH265833 5.899 6.991 7.728 0.1863 -0.0504 0.4249 + 3737TIP3 H165834 5.897 7.025 7.817 -0.5243 0.4402 0.2309 + 3737TIP3 H265835 5.938 6.904 7.736 0.7276 0.2436 1.1185 + 3738TIP3 OH265836 3.582 7.866 14.068 -0.2203 -0.2556 -0.2254 + 3738TIP3 H165837 3.548 7.941 14.117 -0.6080 -0.1465 -0.6519 + 3738TIP3 H265838 3.662 7.841 14.114 -1.3128 -1.0567 1.3322 + 3739TIP3 OH265839 9.858 6.552 12.705 0.1143 -0.4604 -0.4534 + 3739TIP3 H165840 9.931 6.545 12.643 -1.2481 -1.6321 -2.0088 + 3739TIP3 H265841 9.785 6.585 12.653 -0.5943 0.3639 0.9862 + 3740TIP3 OH265842 8.104 8.969 8.811 0.5284 0.1227 -0.2826 + 3740TIP3 H165843 8.043 8.972 8.884 -0.2617 0.4014 -0.9289 + 3740TIP3 H265844 8.070 9.035 8.750 0.9704 -0.3400 -1.0390 + 3741TIP3 OH265845 11.046 10.601 9.473 -0.4625 0.0656 0.1260 + 3741TIP3 H165846 10.991 10.680 9.469 1.7136 1.6263 -1.2277 + 3741TIP3 H265847 11.010 10.544 9.405 -2.5926 -0.5810 1.6742 + 3742TIP3 OH265848 5.559 3.984 14.834 0.5922 0.6477 -0.1475 + 3742TIP3 H165849 5.564 4.074 14.867 0.5101 0.6076 -0.0284 + 3742TIP3 H265850 5.644 3.946 14.858 0.6857 0.7371 -0.3274 + 3743TIP3 OH265851 4.928 7.695 10.321 -0.6137 0.2931 -0.5280 + 3743TIP3 H165852 5.007 7.701 10.374 -0.7130 -1.8711 -0.0282 + 3743TIP3 H265853 4.883 7.778 10.334 1.7176 1.7561 -1.1310 + 3744TIP3 OH265854 2.568 7.738 11.414 0.1196 -0.5981 -0.2848 + 3744TIP3 H165855 2.480 7.772 11.398 -0.6904 -2.3780 0.0827 + 3744TIP3 H265856 2.622 7.815 11.428 -1.6102 0.5094 0.6240 + 3745TIP3 OH265857 6.622 4.617 10.081 0.1760 -0.2818 0.5611 + 3745TIP3 H165858 6.557 4.557 10.117 -0.4963 1.2260 1.9796 + 3745TIP3 H265859 6.580 4.702 10.084 2.5055 0.9385 2.4306 + 3746TIP3 OH265860 2.583 8.887 11.655 -0.3437 -0.1540 0.1760 + 3746TIP3 H165861 2.617 8.976 11.656 3.2574 -1.3731 -0.8092 + 3746TIP3 H265862 2.602 8.853 11.743 4.3081 -1.7589 -1.1485 + 3747TIP3 OH265863 2.546 4.067 8.734 -0.0874 0.6867 0.4385 + 3747TIP3 H165864 2.588 4.083 8.819 -0.4323 1.4824 0.4648 + 3747TIP3 H265865 2.619 4.052 8.674 0.1615 0.1607 0.8584 + 3748TIP3 OH265866 0.416 7.159 11.087 -0.0447 1.1079 -0.2062 + 3748TIP3 H165867 0.497 7.171 11.137 0.1104 -0.0928 -0.1553 + 3748TIP3 H265868 0.445 7.131 11.001 -0.4171 -1.8429 0.5299 + 3749TIP3 OH265869 9.471 1.991 8.015 0.2035 -0.0934 0.6311 + 3749TIP3 H165870 9.512 2.078 8.016 -0.4889 0.2383 1.9653 + 3749TIP3 H265871 9.387 2.003 8.059 -0.2614 -1.2875 0.1201 + 3750TIP3 OH265872 7.296 10.140 12.376 0.2873 0.1049 0.0629 + 3750TIP3 H165873 7.261 10.146 12.287 -0.2377 0.6351 0.2954 + 3750TIP3 H265874 7.354 10.063 12.374 -0.4571 -0.4556 -0.4777 + 3751TIP3 OH265875 0.171 6.421 13.882 -0.4787 -0.4223 0.3493 + 3751TIP3 H165876 0.200 6.477 13.954 0.0093 0.3668 -0.4531 + 3751TIP3 H265877 0.238 6.354 13.875 0.8239 0.9526 -0.9931 + 3752TIP3 OH265878 9.714 5.806 10.212 0.1135 0.6031 0.0967 + 3752TIP3 H165879 9.727 5.869 10.141 1.0037 0.1621 -0.1445 + 3752TIP3 H265880 9.701 5.722 10.167 1.3750 0.1969 0.4356 + 3753TIP3 OH265881 10.378 7.739 7.824 -0.3407 -0.2374 0.3367 + 3753TIP3 H165882 10.382 7.679 7.899 2.0681 -0.6560 -0.0325 + 3753TIP3 H265883 10.293 7.783 7.832 -1.3592 -2.3104 1.6946 + 3754TIP3 OH265884 9.606 10.946 9.359 0.0567 1.0480 -0.1596 + 3754TIP3 H165885 9.668 11.001 9.313 -0.1806 0.7000 -0.9015 + 3754TIP3 H265886 9.660 10.885 9.409 0.3933 3.1625 2.2832 + 3755TIP3 OH265887 6.212 11.468 10.838 0.2575 0.4627 -0.1562 + 3755TIP3 H165888 6.282 11.534 10.839 0.2909 0.4759 1.9332 + 3755TIP3 H265889 6.247 11.396 10.890 -0.0807 -0.9351 -1.7661 + 3756TIP3 OH265890 0.905 3.205 13.741 0.3827 -0.1656 0.0866 + 3756TIP3 H165891 0.980 3.146 13.729 0.1486 -0.7005 1.0845 + 3756TIP3 H265892 0.930 3.262 13.813 0.5275 0.8456 -0.7506 + 3757TIP3 OH265893 4.384 6.955 8.308 -0.3564 0.2054 -0.2008 + 3757TIP3 H165894 4.437 6.876 8.318 0.2065 0.5991 -0.0317 + 3757TIP3 H265895 4.432 7.022 8.356 -0.7950 0.6684 -0.4045 + 3758TIP3 OH265896 3.124 3.584 13.103 0.3318 -0.1451 -0.1025 + 3758TIP3 H165897 3.099 3.546 13.187 -0.7957 -0.9479 -0.7778 + 3758TIP3 H265898 3.078 3.669 13.101 -3.4070 -1.9698 -1.7094 + 3759TIP3 OH265899 7.219 9.838 8.713 0.0690 -0.5272 0.5514 + 3759TIP3 H165900 7.229 9.747 8.687 0.3924 -0.6794 1.1861 + 3759TIP3 H265901 7.299 9.858 8.761 -0.0293 0.0719 0.4726 + 3760TIP3 OH265902 9.736 0.378 8.747 -0.2455 -0.2165 -0.4599 + 3760TIP3 H165903 9.683 0.347 8.673 0.2778 1.3533 -1.5609 + 3760TIP3 H265904 9.754 0.470 8.726 1.1824 -0.1416 0.8995 + 3761TIP3 OH265905 10.909 10.876 10.594 -0.3191 -0.0685 0.3132 + 3761TIP3 H165906 10.848 10.906 10.662 0.6248 -0.3071 1.2793 + 3761TIP3 H265907 10.924 10.953 10.540 -1.3620 0.0309 0.1344 + 3762TIP3 OH265908 10.817 8.003 10.773 0.4663 0.2578 0.5233 + 3762TIP3 H165909 10.823 8.089 10.732 -1.4022 0.6070 0.9292 + 3762TIP3 H265910 10.758 8.015 10.847 -0.1181 -1.4580 0.3795 + 3763TIP3 OH265911 4.382 4.118 11.240 0.2065 -0.4276 -0.3204 + 3763TIP3 H165912 4.369 4.212 11.249 -0.1857 -0.5634 0.6920 + 3763TIP3 H265913 4.294 4.081 11.239 0.3640 -0.8156 -0.3072 + 3764TIP3 OH265914 7.868 10.579 9.715 -0.0061 0.0181 0.2580 + 3764TIP3 H165915 7.931 10.585 9.643 -1.4804 -0.2414 -1.0867 + 3764TIP3 H265916 7.784 10.566 9.673 -0.9204 -0.1489 2.0458 + 3765TIP3 OH265917 10.370 2.443 10.688 0.2620 0.0800 0.1092 + 3765TIP3 H165918 10.455 2.472 10.720 -0.3095 0.4530 1.3522 + 3765TIP3 H265919 10.308 2.507 10.722 -0.5598 -0.3792 -0.4844 + 3766TIP3 OH265920 10.562 2.077 13.555 0.3755 -0.0511 -0.1174 + 3766TIP3 H165921 10.622 2.024 13.503 0.5801 0.7420 -0.7152 + 3766TIP3 H265922 10.477 2.036 13.544 0.1229 0.8881 -2.2767 + 3767TIP3 OH265923 5.422 5.808 13.134 -0.2458 -0.4490 0.3525 + 3767TIP3 H165924 5.387 5.836 13.218 0.4209 -0.7913 0.7590 + 3767TIP3 H265925 5.386 5.720 13.121 0.2742 -0.7138 0.6660 + 3768TIP3 OH265926 7.780 5.646 5.643 0.2220 0.8832 0.0399 + 3768TIP3 H165927 7.769 5.739 5.660 -0.3982 0.7768 0.2853 + 3768TIP3 H265928 7.721 5.628 5.569 -0.4302 0.5072 0.6295 + 3769TIP3 OH265929 8.614 10.291 12.371 0.1507 0.0570 -0.0188 + 3769TIP3 H165930 8.594 10.371 12.323 0.1892 0.3243 0.4000 + 3769TIP3 H265931 8.613 10.317 12.463 -0.1315 -0.4898 0.1414 + 3770TIP3 OH265932 7.729 5.862 10.007 0.0580 -0.1266 0.1296 + 3770TIP3 H165933 7.794 5.804 9.967 -1.2707 -0.3891 -1.7753 + 3770TIP3 H265934 7.745 5.947 9.965 -0.7464 -0.1681 -0.2713 + 3771TIP3 OH265935 8.889 3.486 12.807 0.7261 -0.1834 0.5380 + 3771TIP3 H165936 8.909 3.508 12.897 -0.9077 0.2447 0.8320 + 3771TIP3 H265937 8.805 3.439 12.812 0.8437 -0.5722 -0.7120 + 3772TIP3 OH265938 4.831 0.024 8.140 -0.2359 -0.3689 -0.5169 + 3772TIP3 H165939 4.743 -0.008 8.158 0.1826 -0.5475 1.4501 + 3772TIP3 H265940 4.850 0.083 8.213 0.7938 0.6869 -1.6037 + 3773TIP3 OH265941 8.592 6.275 13.896 0.0875 0.3395 -0.2694 + 3773TIP3 H165942 8.671 6.246 13.851 0.8933 1.2674 0.4810 + 3773TIP3 H265943 8.524 6.274 13.830 0.4642 -1.5514 -0.6732 + 3774TIP3 OH265944 0.560 8.536 8.975 -0.1807 -0.4942 -0.2123 + 3774TIP3 H165945 0.581 8.471 8.909 0.2885 0.5325 -1.1073 + 3774TIP3 H265946 0.502 8.598 8.931 1.0175 0.8209 -0.0458 + 3775TIP3 OH265947 6.441 5.097 10.995 -0.3437 -0.2405 0.0886 + 3775TIP3 H165948 6.535 5.077 10.990 -0.5581 -1.4507 0.5535 + 3775TIP3 H265949 6.405 5.027 11.049 -1.5436 0.1392 -0.1983 + 3776TIP3 OH265950 1.316 0.879 12.480 0.3289 0.0637 0.1490 + 3776TIP3 H165951 1.235 0.897 12.432 -0.2096 -0.6027 0.7866 + 3776TIP3 H265952 1.293 0.809 12.541 1.3699 -0.0823 0.3954 + 3777TIP3 OH265953 9.147 9.913 11.334 0.6820 0.0186 0.5008 + 3777TIP3 H165954 9.075 9.976 11.346 1.4891 0.6095 2.6781 + 3777TIP3 H265955 9.103 9.832 11.309 -0.3853 1.3708 -2.6192 + 3778TIP3 OH265956 0.431 7.703 11.637 -0.4858 0.2852 0.1298 + 3778TIP3 H165957 0.483 7.694 11.717 -1.7414 0.3809 0.9944 + 3778TIP3 H265958 0.480 7.655 11.571 -0.1966 -1.1622 1.3367 + 3779TIP3 OH265959 6.946 4.998 7.658 0.2161 0.7982 0.1457 + 3779TIP3 H165960 7.028 5.046 7.655 1.0834 -0.6259 0.4636 + 3779TIP3 H265961 6.971 4.907 7.645 -1.5282 0.5422 -2.0796 + 3780TIP3 OH265962 3.722 1.894 15.092 -0.4760 -0.0362 0.1843 + 3780TIP3 H165963 3.703 1.910 15.000 -2.6052 0.1621 0.6033 + 3780TIP3 H265964 3.658 1.828 15.119 1.0241 -1.1569 1.2026 + 3781TIP3 OH265965 9.392 6.252 13.157 -0.1963 0.7705 0.5502 + 3781TIP3 H165966 9.363 6.194 13.228 -0.7780 -2.4698 -2.1039 + 3781TIP3 H265967 9.485 6.267 13.175 -0.2832 -0.1146 1.8743 + 3782TIP3 OH265968 4.721 4.379 8.484 -0.4871 0.0770 0.3684 + 3782TIP3 H165969 4.625 4.375 8.490 -0.3554 -1.1042 3.3842 + 3782TIP3 H265970 4.744 4.462 8.527 -0.1429 0.8663 -1.2620 + 3783TIP3 OH265971 7.416 8.600 10.736 -0.2924 0.1561 -0.9639 + 3783TIP3 H165972 7.349 8.568 10.675 -0.9073 -0.3334 -0.0574 + 3783TIP3 H265973 7.471 8.523 10.752 -0.0047 0.3399 -1.0657 + 3784TIP3 OH265974 6.584 4.568 11.236 -0.5309 0.8217 -0.2939 + 3784TIP3 H165975 6.601 4.648 11.186 -0.2238 0.6634 -0.4482 + 3784TIP3 H265976 6.671 4.537 11.261 -0.6732 0.7686 0.1325 + 3785TIP3 OH265977 1.201 4.045 7.764 0.1431 -0.6777 1.1418 + 3785TIP3 H165978 1.254 3.967 7.783 0.0745 -0.8213 0.7516 + 3785TIP3 H265979 1.113 4.010 7.747 0.2913 -0.5941 0.1692 + 3786TIP3 OH265980 11.430 11.289 10.058 -0.3767 0.2047 -0.0308 + 3786TIP3 H165981 11.396 11.347 9.989 -0.3105 0.4983 0.1830 + 3786TIP3 H265982 11.506 11.247 10.018 -3.6765 -4.3572 -2.4242 + 3787TIP3 OH265983 2.731 1.740 12.843 0.0019 -0.4974 0.0138 + 3787TIP3 H165984 2.713 1.695 12.926 1.2799 -0.4492 0.3363 + 3787TIP3 H265985 2.823 1.723 12.825 -0.4393 -1.1809 -1.8347 + 3788TIP3 OH265986 6.653 3.615 11.707 -0.3362 -0.2710 0.0416 + 3788TIP3 H165987 6.582 3.642 11.649 -1.6132 -2.4234 0.4890 + 3788TIP3 H265988 6.716 3.572 11.648 -0.6677 -0.6685 -0.0292 + 3789TIP3 OH265989 1.661 2.612 12.215 -0.3450 0.1178 0.6923 + 3789TIP3 H165990 1.637 2.612 12.307 -0.9103 -0.3663 0.5557 + 3789TIP3 H265991 1.602 2.547 12.175 -0.4775 0.7086 -0.0997 + 3790TIP3 OH265992 9.270 8.752 8.607 -0.0604 0.1634 -0.3970 + 3790TIP3 H165993 9.276 8.844 8.633 -0.9704 0.2324 -0.3914 + 3790TIP3 H265994 9.281 8.753 8.512 2.4074 0.0023 -0.1665 + 3791TIP3 OH265995 9.891 5.036 9.101 -0.0852 -0.2933 -0.0680 + 3791TIP3 H165996 9.895 4.944 9.126 -0.2046 -0.4253 -0.5273 + 3791TIP3 H265997 9.904 5.036 9.006 -1.5425 0.0334 -0.2978 + 3792TIP3 OH265998 2.281 6.748 11.286 0.0864 0.0417 -0.2191 + 3792TIP3 H165999 2.310 6.671 11.335 -0.1402 0.7491 1.0568 + 3792TIP3 H266000 2.263 6.715 11.198 -1.1388 -1.6165 0.5951 + 3793TIP3 OH266001 9.873 3.390 9.064 0.2854 -0.0920 0.0740 + 3793TIP3 H166002 9.907 3.369 9.151 0.2675 2.6597 0.8183 + 3793TIP3 H266003 9.793 3.338 9.056 0.4784 -0.6638 1.5339 + 3794TIP3 OH266004 8.469 1.644 8.101 0.3397 -0.2818 0.3426 + 3794TIP3 H166005 8.521 1.580 8.052 -0.4560 -0.2446 -0.5691 + 3794TIP3 H266006 8.498 1.633 8.192 0.7547 -1.4031 0.0929 + 3795TIP3 OH266007 7.489 10.907 13.636 0.3077 -0.1745 -0.0274 + 3795TIP3 H166008 7.398 10.931 13.621 0.7814 1.6053 -0.3379 + 3795TIP3 H266009 7.486 10.844 13.708 -1.0307 1.3857 1.3668 + 3796TIP3 OH266010 6.706 7.383 9.688 0.6101 0.2039 0.3024 + 3796TIP3 H166011 6.643 7.404 9.619 -0.6255 -0.1269 1.2919 + 3796TIP3 H266012 6.759 7.462 9.697 1.5593 -0.1125 -1.7702 + 3797TIP3 OH266013 8.712 4.763 13.204 -0.1909 0.2431 0.0792 + 3797TIP3 H166014 8.675 4.683 13.242 2.5603 -0.9474 0.5881 + 3797TIP3 H266015 8.639 4.805 13.160 -1.5695 -3.2541 -1.3788 + 3798TIP3 OH266016 4.446 5.212 12.516 0.4058 -0.5114 0.4190 + 3798TIP3 H166017 4.520 5.156 12.537 2.1679 1.9348 1.2018 + 3798TIP3 H266018 4.370 5.167 12.553 1.9478 -1.5474 2.5354 + 3799TIP3 OH266019 9.590 7.333 8.778 -0.1050 0.2391 -0.1104 + 3799TIP3 H166020 9.618 7.248 8.812 0.4483 0.0233 -1.0688 + 3799TIP3 H266021 9.671 7.376 8.751 -0.1479 1.9131 2.1243 + 3800TIP3 OH266022 2.440 9.865 10.895 -0.7334 -0.3463 0.2235 + 3800TIP3 H166023 2.454 9.882 10.802 -0.1421 -1.3909 0.1057 + 3800TIP3 H266024 2.356 9.905 10.914 0.4482 2.5216 -0.0404 + 3801TIP3 OH266025 5.913 6.742 10.941 -0.1081 -0.2571 -0.0606 + 3801TIP3 H166026 5.883 6.828 10.971 -0.8526 0.0162 -1.5133 + 3801TIP3 H266027 5.909 6.747 10.846 2.4143 -1.0042 -0.2893 + 3802TIP3 OH266028 1.873 3.863 14.058 0.0569 0.2284 0.2262 + 3802TIP3 H166029 1.881 3.958 14.067 2.3574 -0.0660 2.5440 + 3802TIP3 H266030 1.943 3.839 13.997 0.7117 -0.1163 1.0963 + 3803TIP3 OH266031 6.533 0.514 10.949 0.3438 0.1195 0.2569 + 3803TIP3 H166032 6.442 0.538 10.937 0.5308 0.2711 -1.0293 + 3803TIP3 H266033 6.577 0.595 10.973 0.4274 0.4311 -0.8916 + 3804TIP3 OH266034 9.524 9.715 12.695 0.5978 -0.5136 -0.4548 + 3804TIP3 H166035 9.512 9.622 12.713 1.1159 -0.8164 -1.6132 + 3804TIP3 H266036 9.449 9.739 12.640 -0.1019 0.0179 0.6945 + 3805TIP3 OH266037 10.154 1.451 10.992 -0.0634 -0.1484 -0.0780 + 3805TIP3 H166038 10.145 1.373 10.936 0.3819 0.0967 -0.5003 + 3805TIP3 H266039 10.067 1.464 11.029 0.1009 -1.4735 0.8472 + 3806TIP3 OH266040 9.039 1.328 8.620 0.7766 0.2417 -0.5179 + 3806TIP3 H166041 8.976 1.356 8.687 2.1096 3.5908 -0.4811 + 3806TIP3 H266042 9.120 1.314 8.668 1.2826 0.8035 -1.1989 + 3807TIP3 OH266043 3.185 6.023 11.411 0.1364 -0.1855 -0.1722 + 3807TIP3 H166044 3.185 6.033 11.316 1.2709 0.3815 -0.1400 + 3807TIP3 H266045 3.114 5.962 11.429 -3.0740 3.0165 -0.9708 + 3808TIP3 OH266046 2.506 1.846 9.930 0.0844 0.0029 -0.2411 + 3808TIP3 H166047 2.476 1.799 9.853 0.2716 4.3549 -3.3564 + 3808TIP3 H266048 2.429 1.850 9.987 -0.5657 -1.9028 -0.9141 + 3809TIP3 OH266049 3.571 8.672 10.170 -0.4873 -0.0832 -0.5155 + 3809TIP3 H166050 3.527 8.624 10.100 1.5691 -1.2669 -1.0680 + 3809TIP3 H266051 3.654 8.626 10.183 0.9241 2.4046 0.0249 + 3810TIP3 OH266052 7.246 0.623 10.336 -0.0071 0.2119 -0.2341 + 3810TIP3 H166053 7.247 0.713 10.370 0.3674 0.7882 -1.7249 + 3810TIP3 H266054 7.235 0.632 10.242 0.3432 -1.3085 -0.4561 + 3811TIP3 OH266055 1.949 11.168 10.673 0.0185 -0.1798 -0.2543 + 3811TIP3 H166056 1.990 11.114 10.741 1.0976 0.1421 -0.6271 + 3811TIP3 H266057 1.990 11.253 10.682 -0.6365 0.1814 -0.6087 + 3812TIP3 OH266058 10.810 3.617 12.376 0.0706 0.1459 -0.7028 + 3812TIP3 H166059 10.878 3.570 12.425 0.6041 -0.0666 -1.6222 + 3812TIP3 H266060 10.858 3.671 12.314 -0.5665 1.3212 -0.1998 + 3813TIP3 OH266061 7.746 10.048 9.416 -0.3737 0.0093 -0.4919 + 3813TIP3 H166062 7.704 10.112 9.474 -1.6161 -2.3852 1.4153 + 3813TIP3 H266063 7.679 10.027 9.352 -0.1082 0.2618 -0.8605 + 3814TIP3 OH266064 7.006 4.505 12.230 0.4392 0.6449 0.5348 + 3814TIP3 H166065 7.000 4.596 12.260 1.4047 0.8853 0.0372 + 3814TIP3 H266066 7.058 4.509 12.150 -0.5902 -0.1999 -0.2125 + 3815TIP3 OH266067 2.574 3.135 12.537 0.0462 0.0816 0.3934 + 3815TIP3 H166068 2.565 3.180 12.453 2.5956 -0.2463 -0.1468 + 3815TIP3 H266069 2.552 3.043 12.518 3.3159 -0.5837 -0.7106 + 3816TIP3 OH266070 7.757 5.519 10.043 0.3708 -0.4897 -0.0711 + 3816TIP3 H166071 7.699 5.552 10.111 1.9865 0.7720 0.7726 + 3816TIP3 H266072 7.795 5.439 10.079 0.2529 -0.5204 -0.0174 + 3817TIP3 OH266073 6.013 7.007 9.238 -0.2963 0.2783 1.0038 + 3817TIP3 H166074 5.999 6.940 9.305 -0.3182 -0.3937 0.3408 + 3817TIP3 H266075 5.933 7.007 9.186 0.2839 -0.2483 0.0819 + 3818TIP3 OH266076 5.732 4.317 13.818 0.2333 0.2011 0.8241 + 3818TIP3 H166077 5.667 4.277 13.876 0.1202 -0.8235 0.0248 + 3818TIP3 H266078 5.680 4.374 13.760 -0.0023 -0.7916 0.0373 + 3819TIP3 OH266079 7.022 3.532 12.841 0.1890 -0.3130 0.0453 + 3819TIP3 H166080 6.976 3.464 12.791 1.3712 -0.3267 -1.0832 + 3819TIP3 H266081 7.034 3.603 12.778 1.2600 -0.1136 0.4566 + 3820TIP3 OH266082 3.665 8.976 11.606 0.3381 0.2547 -0.1107 + 3820TIP3 H166083 3.576 8.998 11.577 0.5610 0.0614 -0.9608 + 3820TIP3 H266084 3.676 8.884 11.580 1.2624 0.6620 -1.2304 + 3821TIP3 OH266085 7.176 3.215 10.008 -0.1035 0.5983 0.3189 + 3821TIP3 H166086 7.150 3.289 10.064 -0.3926 0.3266 0.5494 + 3821TIP3 H266087 7.256 3.182 10.048 0.1389 0.9127 0.0978 + 3822TIP3 OH266088 10.223 7.700 12.528 -0.5936 0.0757 0.6344 + 3822TIP3 H166089 10.210 7.607 12.508 -0.5134 0.3592 -0.7787 + 3822TIP3 H266090 10.139 7.741 12.507 -0.4501 0.4126 0.7087 + 3823TIP3 OH266091 5.206 9.176 12.659 0.2617 0.3415 -0.3685 + 3823TIP3 H166092 5.208 9.257 12.609 0.0158 -0.8464 -2.4580 + 3823TIP3 H266093 5.183 9.202 12.748 -4.5655 2.1524 -1.8573 + 3824TIP3 OH266094 2.964 5.720 8.710 -0.1998 0.2643 -0.1897 + 3824TIP3 H166095 3.001 5.633 8.699 0.4425 0.6157 -0.9961 + 3824TIP3 H266096 3.038 5.779 8.695 0.3177 0.9550 3.9900 + 3825TIP3 OH266097 6.750 4.527 14.121 0.2548 -0.2697 0.7351 + 3825TIP3 H166098 6.687 4.598 14.111 1.1449 0.2836 -1.3471 + 3825TIP3 H266099 6.710 4.469 14.186 -0.6589 1.9069 2.2128 + 3826TIP3 OH266100 6.818 4.906 7.243 0.7339 0.0055 -0.1890 + 3826TIP3 H166101 6.889 4.911 7.179 0.2043 -1.1867 -0.9092 + 3826TIP3 H266102 6.765 4.832 7.214 -2.9244 2.9791 -1.8302 + 3827TIP3 OH266103 5.963 11.019 7.562 -0.3837 -0.1844 0.5824 + 3827TIP3 H166104 6.048 11.061 7.546 -1.0834 0.7544 -0.7638 + 3827TIP3 H266105 5.936 11.052 7.648 0.6785 -0.6292 1.1049 + 3828TIP3 OH266106 9.137 2.527 12.539 0.2365 -0.5067 -0.0601 + 3828TIP3 H166107 9.157 2.584 12.614 3.7349 -1.4342 -0.0870 + 3828TIP3 H266108 9.044 2.509 12.546 -0.6805 3.5837 1.0697 + 3829TIP3 OH266109 4.629 9.100 13.018 -0.6193 -0.4503 0.4124 + 3829TIP3 H166110 4.552 9.097 12.961 1.0559 -2.1931 -1.9789 + 3829TIP3 H266111 4.599 9.064 13.101 -1.9480 -3.4932 -1.1924 + 3830TIP3 OH266112 1.683 5.533 11.357 0.4009 0.0487 0.1795 + 3830TIP3 H166113 1.599 5.515 11.315 1.4094 1.7416 -2.8271 + 3830TIP3 H266114 1.736 5.456 11.338 0.9165 0.8857 -2.0189 + 3831TIP3 OH266115 7.039 9.547 13.285 0.4068 0.6666 0.2912 + 3831TIP3 H166116 7.074 9.552 13.374 1.9073 -0.9964 -0.1500 + 3831TIP3 H266117 7.107 9.586 13.231 1.0748 -1.3736 -0.4380 + 3832TIP3 OH266118 6.525 7.301 7.676 -0.4974 0.2012 -0.4647 + 3832TIP3 H166119 6.537 7.395 7.669 -2.0584 0.4075 -0.4957 + 3832TIP3 H266120 6.433 7.286 7.655 -0.5275 -1.2243 0.5665 + 3833TIP3 OH266121 2.494 3.546 12.224 0.0299 1.3626 0.3903 + 3833TIP3 H166122 2.533 3.631 12.204 -0.3603 1.8262 1.5254 + 3833TIP3 H266123 2.505 3.536 12.319 0.2808 0.0379 0.2435 + 3834TIP3 OH266124 11.279 3.855 14.013 0.9742 0.1774 0.3668 + 3834TIP3 H166125 11.329 3.779 13.982 -1.3081 -1.3453 0.1940 + 3834TIP3 H266126 11.242 3.894 13.934 0.3463 0.1510 0.6442 + 3835TIP3 OH266127 3.416 0.404 7.620 -0.3073 0.1569 0.2820 + 3835TIP3 H166128 3.411 0.499 7.629 -2.1637 0.1469 -0.1699 + 3835TIP3 H266129 3.481 0.389 7.552 -1.9944 1.2802 -1.6753 + 3836TIP3 OH266130 1.202 8.432 8.796 -0.6122 0.0571 0.4334 + 3836TIP3 H166131 1.109 8.417 8.812 -0.3622 -1.1394 0.8993 + 3836TIP3 H266132 1.229 8.356 8.744 -0.2815 1.3104 -1.3211 + 3837TIP3 OH266133 5.393 11.050 9.910 -0.2741 0.2358 0.5632 + 3837TIP3 H166134 5.426 11.093 9.989 -0.4824 0.2997 0.6166 + 3837TIP3 H266135 5.309 11.013 9.937 0.7190 -1.7974 1.0483 + 3838TIP3 OH266136 1.289 0.818 13.719 -0.6936 -0.7547 -0.3596 + 3838TIP3 H166137 1.310 0.725 13.710 0.9380 -0.4303 -0.1184 + 3838TIP3 H266138 1.323 0.842 13.805 -1.2397 0.0480 -0.3589 + 3839TIP3 OH266139 4.239 8.662 11.187 -0.1414 -0.0015 -0.4361 + 3839TIP3 H166140 4.280 8.745 11.164 2.2523 0.2849 3.8802 + 3839TIP3 H266141 4.302 8.596 11.161 -0.1468 -0.1210 -0.1497 + 3840TIP3 OH266142 3.204 8.072 12.657 0.2774 0.3808 0.6743 + 3840TIP3 H166143 3.238 8.160 12.646 0.7256 0.0868 -0.5045 + 3840TIP3 H266144 3.152 8.056 12.577 0.1610 -0.3945 0.8920 + 3841TIP3 OH266145 10.527 3.201 13.281 0.4597 0.1937 -0.4282 + 3841TIP3 H166146 10.613 3.159 13.272 0.8936 0.9501 0.0714 + 3841TIP3 H266147 10.500 3.219 13.192 -0.1463 -1.9179 -0.7252 + 3842TIP3 OH266148 3.392 10.176 11.834 -0.0860 0.2771 -0.1853 + 3842TIP3 H166149 3.370 10.128 11.754 -1.7519 -1.0988 1.0227 + 3842TIP3 H266150 3.485 10.159 11.847 0.9609 2.6750 -3.1275 + 3843TIP3 OH266151 3.438 11.535 9.167 0.3420 -0.1297 0.0370 + 3843TIP3 H166152 3.436 11.626 9.196 -1.0633 -0.4503 1.0333 + 3843TIP3 H266153 3.520 11.501 9.203 1.3433 0.9547 -1.1247 + 3844TIP3 OH266154 1.832 10.070 8.595 -0.0929 -0.0852 0.7045 + 3844TIP3 H166155 1.770 10.140 8.577 1.6587 1.4876 0.4865 + 3844TIP3 H266156 1.797 9.994 8.550 0.8964 2.0746 -4.3444 + 3845TIP3 OH266157 6.079 4.844 8.931 -0.2464 0.3005 0.0996 + 3845TIP3 H166158 6.152 4.890 8.971 -0.8876 -0.1716 1.8989 + 3845TIP3 H266159 6.119 4.772 8.882 0.5215 -0.2507 1.4686 + 3846TIP3 OH266160 9.107 2.870 14.336 0.3360 -0.1664 0.1320 + 3846TIP3 H166161 9.129 2.876 14.243 1.0155 0.1063 0.3044 + 3846TIP3 H266162 9.098 2.777 14.352 -1.8371 -0.1633 -0.6557 + 3847TIP3 OH266163 2.240 11.098 9.572 0.2161 0.1490 0.4772 + 3847TIP3 H166164 2.277 11.036 9.510 -1.6127 -1.0299 0.5081 + 3847TIP3 H266165 2.274 11.183 9.543 0.9568 -0.5881 -0.9254 + 3848TIP3 OH266166 1.100 0.234 12.127 -0.5662 0.5857 0.2695 + 3848TIP3 H166167 1.020 0.262 12.084 -0.3399 0.0462 -0.5318 + 3848TIP3 H266168 1.077 0.227 12.220 -2.6097 -3.3210 -0.3039 + 3849TIP3 OH266169 0.565 5.323 10.601 0.5353 0.6095 -0.2156 + 3849TIP3 H166170 0.498 5.258 10.623 2.5762 -1.7545 -0.4778 + 3849TIP3 H266171 0.540 5.354 10.514 -0.9787 0.8780 0.2902 + 3850TIP3 OH266172 2.349 7.338 10.985 0.2987 0.5996 -0.0675 + 3850TIP3 H166173 2.364 7.305 10.896 1.9762 1.9742 -0.3603 + 3850TIP3 H266174 2.385 7.271 11.042 2.1603 1.0873 -0.5853 + 3851TIP3 OH266175 6.495 9.217 11.484 -0.3582 -0.3477 0.1097 + 3851TIP3 H166176 6.491 9.312 11.479 3.1484 0.1417 2.7193 + 3851TIP3 H266177 6.536 9.190 11.402 0.3029 0.6197 0.1013 + 3852TIP3 OH266178 1.980 1.746 14.039 0.2329 0.1862 0.1901 + 3852TIP3 H166179 1.997 1.655 14.062 -2.0127 -0.1956 0.5217 + 3852TIP3 H266180 2.063 1.777 14.002 0.2530 -2.7995 -2.6438 + 3853TIP3 OH266181 8.993 6.766 12.014 -0.2177 -0.1041 -0.0514 + 3853TIP3 H166182 9.080 6.730 12.001 0.9415 2.2570 0.6144 + 3853TIP3 H266183 8.969 6.803 11.929 -0.0121 0.3722 0.0976 + 3854TIP3 OH266184 1.431 8.517 8.202 -0.4782 -0.0741 0.3164 + 3854TIP3 H166185 1.430 8.562 8.286 -0.3275 -0.5308 0.5627 + 3854TIP3 H266186 1.344 8.533 8.165 0.0758 1.7265 -0.3045 + 3855TIP3 OH266187 2.967 6.669 8.331 0.4002 -0.6203 0.2643 + 3855TIP3 H166188 2.945 6.750 8.284 -0.2888 0.2830 2.0576 + 3855TIP3 H266189 3.011 6.699 8.410 0.8935 -2.0716 0.5613 + 3856TIP3 OH266190 8.348 7.588 8.120 -0.0190 -0.3807 0.1880 + 3856TIP3 H166191 8.440 7.614 8.116 0.1017 -0.7237 0.6874 + 3856TIP3 H266192 8.351 7.494 8.136 -0.4579 -0.3926 0.1911 + 3857TIP3 OH266193 9.155 1.698 9.761 -0.2653 0.2490 -0.1420 + 3857TIP3 H166194 9.238 1.676 9.718 0.0413 0.7003 0.2041 + 3857TIP3 H266195 9.154 1.645 9.840 0.8815 2.0017 1.1431 + 3858TIP3 OH266196 8.058 11.226 10.645 -0.6391 0.0618 0.1762 + 3858TIP3 H166197 8.111 11.300 10.614 -1.7859 0.8750 0.0959 + 3858TIP3 H266198 8.037 11.248 10.735 -3.2941 1.2553 -0.6378 + 3859TIP3 OH266199 10.236 1.497 9.890 0.0345 0.0662 0.0414 + 3859TIP3 H166200 10.141 1.499 9.888 0.0166 1.5442 0.7019 + 3859TIP3 H266201 10.260 1.422 9.836 -1.4828 -0.0410 -0.5352 + 3860TIP3 OH266202 4.626 10.439 13.527 -0.1047 -0.0293 0.7257 + 3860TIP3 H166203 4.703 10.398 13.567 0.9429 -1.0770 -2.1417 + 3860TIP3 H266204 4.554 10.418 13.588 1.4103 -1.2475 2.1946 + 3861TIP3 OH266205 2.509 8.146 11.097 -0.1973 -0.0680 -0.4593 + 3861TIP3 H166206 2.426 8.098 11.096 0.4311 -1.1900 -1.0822 + 3861TIP3 H266207 2.525 8.168 11.005 0.8894 -1.1486 -0.5497 + 3862TIP3 OH266208 9.836 2.946 8.352 0.3548 0.0378 0.2655 + 3862TIP3 H166209 9.826 2.859 8.390 0.8828 0.8300 2.3669 + 3862TIP3 H266210 9.922 2.975 8.381 0.2610 1.1923 -0.5492 + 3863TIP3 OH266211 11.387 1.237 14.590 0.1372 -0.0217 0.0594 + 3863TIP3 H166212 11.380 1.252 14.496 -1.6313 0.6070 0.2501 + 3863TIP3 H266213 11.475 1.200 14.602 1.1563 1.6346 -1.6030 + 3864TIP3 OH266214 8.109 7.839 14.411 0.1192 -0.1681 0.5178 + 3864TIP3 H166215 8.015 7.824 14.420 -0.2887 0.4255 -2.0320 + 3864TIP3 H266216 8.124 7.926 14.448 -0.6514 0.4098 -0.4834 + 3865TIP3 OH266217 2.137 9.822 12.272 0.0754 0.1188 0.5980 + 3865TIP3 H166218 2.045 9.849 12.268 0.0247 -0.1337 -0.0547 + 3865TIP3 H266219 2.135 9.742 12.324 0.0033 0.4286 1.0755 + 3866TIP3 OH266220 3.300 2.695 7.464 -0.3316 -0.7480 -0.0439 + 3866TIP3 H166221 3.255 2.618 7.501 -1.0775 -0.4943 -0.3939 + 3866TIP3 H266222 3.259 2.706 7.378 -0.1804 -0.0011 -0.0199 + 3867TIP3 OH266223 10.975 0.416 9.065 -0.0185 -0.0933 -0.5008 + 3867TIP3 H166224 10.954 0.330 9.028 -0.9121 -0.1802 0.1790 + 3867TIP3 H266225 10.986 0.400 9.158 -1.2762 0.6956 -0.1986 + 3868TIP3 OH266226 5.228 8.336 12.134 0.0417 0.1854 0.0295 + 3868TIP3 H166227 5.251 8.265 12.194 0.2201 -0.6377 -0.9974 + 3868TIP3 H266228 5.161 8.300 12.077 0.2091 0.7991 -0.5785 + 3869TIP3 OH266229 3.508 3.170 14.369 -0.1810 -0.0944 -0.1718 + 3869TIP3 H166230 3.518 3.187 14.276 -0.5230 -0.4308 -0.2706 + 3869TIP3 H266231 3.574 3.225 14.411 0.0848 -0.0688 -0.6225 + 3870TIP3 OH266232 10.566 11.479 8.898 0.1064 -0.1526 0.4579 + 3870TIP3 H166233 10.494 11.455 8.956 -0.5533 -1.0633 -0.6967 + 3870TIP3 H266234 10.550 11.430 8.818 0.7137 1.4376 -0.6923 + 3871TIP3 OH266235 10.494 11.297 14.546 0.2152 -0.1475 0.5334 + 3871TIP3 H166236 10.418 11.247 14.577 -0.3003 0.9868 1.1463 + 3871TIP3 H266237 10.541 11.322 14.625 1.0630 -0.5591 0.1770 + 3872TIP3 OH266238 10.043 8.176 8.935 -0.5396 -0.2664 0.2846 + 3872TIP3 H166239 10.130 8.153 8.903 -0.8615 1.6658 -2.2727 + 3872TIP3 H266240 9.985 8.107 8.901 -0.3756 -0.1149 -0.3033 + 3873TIP3 OH266241 4.470 8.105 8.529 -0.5671 -1.2391 -0.7221 + 3873TIP3 H166242 4.528 8.035 8.560 0.5206 -0.7648 -1.5790 + 3873TIP3 H266243 4.509 8.132 8.445 -0.4316 0.9739 -0.0119 + 3874TIP3 OH266244 2.933 4.150 10.389 0.1171 -0.0325 0.0916 + 3874TIP3 H166245 2.926 4.055 10.399 0.0999 -0.1482 -0.8934 + 3874TIP3 H266246 2.900 4.185 10.471 -2.7825 -0.8133 -0.6039 + 3875TIP3 OH266247 10.779 4.607 8.718 0.1386 0.0926 -0.5095 + 3875TIP3 H166248 10.771 4.542 8.788 -0.3072 0.7593 0.0717 + 3875TIP3 H266249 10.703 4.593 8.663 0.5732 -0.5396 -0.9637 + 3876TIP3 OH266250 5.355 1.600 11.553 -0.4106 0.0671 0.1909 + 3876TIP3 H166251 5.289 1.606 11.622 -1.5585 0.3119 -0.8939 + 3876TIP3 H266252 5.363 1.507 11.533 -1.7668 0.1548 -0.8915 + 3877TIP3 OH266253 6.318 2.286 12.573 0.4083 -0.0212 0.2438 + 3877TIP3 H166254 6.257 2.355 12.599 0.7816 -0.6473 3.2099 + 3877TIP3 H266255 6.298 2.214 12.633 3.6448 -0.4322 0.9821 + 3878TIP3 OH266256 9.062 7.635 8.492 0.3620 -0.2643 -0.1950 + 3878TIP3 H166257 9.026 7.557 8.534 -0.0234 -0.9231 -1.6858 + 3878TIP3 H266258 9.014 7.707 8.532 0.4758 -0.7933 0.9560 + 3879TIP3 OH266259 8.340 8.795 10.782 0.1621 0.1016 0.0002 + 3879TIP3 H166260 8.319 8.712 10.825 -2.0126 1.3121 1.4236 + 3879TIP3 H266261 8.322 8.862 10.848 4.1495 1.7043 -0.2301 + 3880TIP3 OH266262 5.843 3.948 6.285 -0.1172 -0.6906 -0.2434 + 3880TIP3 H166263 5.804 4.032 6.309 -0.5010 -0.7172 -0.7399 + 3880TIP3 H266264 5.789 3.883 6.330 0.2616 -0.6662 0.2468 + 3881TIP3 OH266265 7.935 11.569 12.433 0.4270 -0.2710 -0.1413 + 3881TIP3 H166266 7.990 11.502 12.475 0.6445 -1.5524 -2.3050 + 3881TIP3 H266267 7.851 11.526 12.419 -0.0870 0.5994 0.1867 + 3882TIP3 OH266268 6.976 5.167 10.191 -0.0742 -0.0785 0.3895 + 3882TIP3 H166269 6.904 5.228 10.206 -0.0649 0.1728 -0.5013 + 3882TIP3 H266270 7.034 5.179 10.266 -0.1793 0.8601 0.3356 + 3883TIP3 OH266271 4.120 5.463 11.199 -0.4027 -0.4775 0.1430 + 3883TIP3 H166272 4.036 5.493 11.233 -0.4410 -0.1216 -0.2574 + 3883TIP3 H266273 4.121 5.492 11.108 0.7238 0.7463 0.5062 + 3884TIP3 OH266274 4.644 5.619 13.889 0.1297 -0.7334 -0.3086 + 3884TIP3 H166275 4.592 5.690 13.852 0.7660 -0.4583 -0.7025 + 3884TIP3 H266276 4.651 5.640 13.982 1.0539 0.2244 -0.5617 + 3885TIP3 OH266277 7.914 10.361 10.844 -0.3871 0.7733 -0.5643 + 3885TIP3 H166278 7.912 10.455 10.865 2.5585 0.6829 0.5389 + 3885TIP3 H266279 7.955 10.320 10.920 -1.6434 -1.4721 -1.0072 + 3886TIP3 OH266280 6.192 8.812 14.384 -0.5951 -0.3353 0.7955 + 3886TIP3 H166281 6.117 8.756 14.362 -0.6231 -1.5708 3.6004 + 3886TIP3 H266282 6.154 8.899 14.394 -1.1314 -0.3941 -0.5210 + 3887TIP3 OH266283 9.958 10.651 10.029 -0.0472 0.0912 0.6058 + 3887TIP3 H166284 9.868 10.638 10.061 -0.4651 0.0995 -0.5334 + 3887TIP3 H266285 9.994 10.717 10.088 -0.9483 0.4459 0.7828 + 3888TIP3 OH266286 7.754 1.971 8.972 0.2580 0.2676 -0.5533 + 3888TIP3 H166287 7.810 2.041 9.005 -1.4510 0.8534 1.2645 + 3888TIP3 H266288 7.710 2.009 8.896 0.6147 0.5564 -0.6212 + 3889TIP3 OH266289 5.757 0.492 13.488 0.0525 0.3645 -0.2009 + 3889TIP3 H166290 5.672 0.526 13.515 -0.4518 0.4817 -1.7927 + 3889TIP3 H266291 5.817 0.565 13.504 -0.1219 0.2800 0.9385 + 3890TIP3 OH266292 5.963 6.814 11.766 0.1518 0.3066 0.2448 + 3890TIP3 H166293 5.924 6.889 11.720 0.2520 1.0895 1.4002 + 3890TIP3 H266294 6.046 6.848 11.800 -2.1555 1.5363 5.5736 + 3891TIP3 OH266295 8.129 2.055 8.272 -0.2777 -0.1357 0.6857 + 3891TIP3 H166296 8.188 1.995 8.226 -0.8100 0.7566 -1.2515 + 3891TIP3 H266297 8.041 2.028 8.245 -0.6558 0.0100 1.7242 + 3892TIP3 OH266298 7.573 0.850 12.353 -0.2559 -0.5650 0.2245 + 3892TIP3 H166299 7.530 0.851 12.438 -1.3074 -0.4261 -0.2877 + 3892TIP3 H266300 7.625 0.770 12.354 0.6415 0.0058 1.4084 + 3893TIP3 OH266301 5.120 2.147 12.556 -0.2467 0.5908 0.8403 + 3893TIP3 H166302 5.216 2.148 12.554 -0.1851 -1.4749 0.3780 + 3893TIP3 H266303 5.098 2.180 12.643 0.8416 1.8465 0.6685 + 3894TIP3 OH266304 9.367 1.747 13.707 -0.1434 0.1335 0.5177 + 3894TIP3 H166305 9.282 1.782 13.680 0.4142 0.2320 -1.2219 + 3894TIP3 H266306 9.384 1.675 13.647 1.2056 0.4120 0.5226 + 3895TIP3 OH266307 2.840 6.671 8.823 -0.0957 0.4224 0.1399 + 3895TIP3 H166308 2.870 6.762 8.827 -0.3214 0.5216 -0.2725 + 3895TIP3 H266309 2.917 6.619 8.844 1.1895 0.5615 -3.5223 + 3896TIP3 OH266310 9.004 3.080 7.206 -0.6678 -0.0865 -0.5110 + 3896TIP3 H166311 9.016 2.994 7.164 -1.7651 0.0331 -1.1146 + 3896TIP3 H266312 9.017 3.063 7.299 1.7372 -0.3784 -0.8346 + 3897TIP3 OH266313 2.292 4.596 9.777 0.0917 -0.4288 0.1116 + 3897TIP3 H166314 2.233 4.662 9.742 -0.1448 -0.2790 0.7679 + 3897TIP3 H266315 2.254 4.573 9.862 -0.1348 -1.8036 -0.3461 + 3898TIP3 OH266316 2.298 7.701 12.056 -0.4192 0.1319 0.3653 + 3898TIP3 H166317 2.242 7.769 12.018 -2.3244 -1.9264 -0.6978 + 3898TIP3 H266318 2.358 7.678 11.985 0.6544 1.0957 0.9312 + 3899TIP3 OH266319 7.829 6.104 7.965 0.4768 0.2665 0.3494 + 3899TIP3 H166320 7.864 6.127 8.051 1.1417 -0.1160 0.1909 + 3899TIP3 H266321 7.879 6.158 7.904 -0.3137 0.8832 0.2251 + 3900TIP3 OH266322 3.531 6.817 14.418 1.0259 0.2387 0.1921 + 3900TIP3 H166323 3.553 6.776 14.501 -2.3032 -1.2602 0.4825 + 3900TIP3 H266324 3.511 6.744 14.359 -0.8365 1.3087 -0.5939 + 3901TIP3 OH266325 0.048 3.797 11.508 0.3573 0.2299 0.1904 + 3901TIP3 H166326 -0.022 3.856 11.537 0.1448 0.6933 -1.1741 + 3901TIP3 H266327 0.119 3.856 11.482 0.6777 -0.1812 0.1248 + 3902TIP3 OH266328 6.962 8.609 10.030 0.5371 0.2377 0.2311 + 3902TIP3 H166329 7.041 8.589 9.980 -0.2563 -0.8525 -0.6449 + 3902TIP3 H266330 6.941 8.527 10.076 0.3165 0.7318 1.0377 + 3903TIP3 OH266331 5.073 8.986 13.494 -0.2703 -0.1237 -0.2082 + 3903TIP3 H166332 5.149 8.965 13.441 -1.4110 -0.2153 -1.8911 + 3903TIP3 H266333 5.084 9.078 13.516 0.2433 -0.0903 -0.5869 + 3904TIP3 OH266334 1.227 8.757 14.077 -0.0606 0.4692 0.1535 + 3904TIP3 H166335 1.172 8.679 14.089 -0.0692 0.6318 1.3078 + 3904TIP3 H266336 1.166 8.824 14.047 0.1940 -0.3027 -2.3297 + 3905TIP3 OH266337 6.947 3.565 11.938 -0.2579 -0.1619 0.4199 + 3905TIP3 H166338 6.885 3.635 11.958 0.1703 -0.2968 2.4243 + 3905TIP3 H266339 7.032 3.599 11.968 0.1909 -1.0019 0.1360 + 3906TIP3 OH266340 2.340 8.589 7.686 -0.4230 0.8151 -0.4990 + 3906TIP3 H166341 2.273 8.603 7.753 -0.4059 -2.2363 0.3175 + 3906TIP3 H266342 2.322 8.501 7.653 3.3710 -0.3663 0.0663 + 3907TIP3 OH266343 3.431 4.270 11.558 0.4398 0.3573 0.2449 + 3907TIP3 H166344 3.364 4.338 11.553 0.2173 0.0544 -2.3020 + 3907TIP3 H266345 3.501 4.300 11.499 1.4716 -0.4520 1.0139 + 3908TIP3 OH266346 7.105 2.445 12.270 0.3836 -0.7334 -0.4349 + 3908TIP3 H166347 7.158 2.521 12.245 -0.0918 -0.6847 -1.3083 + 3908TIP3 H266348 7.045 2.479 12.337 -0.3570 -0.1362 -1.3761 + 3909TIP3 OH266349 3.200 3.102 11.888 -0.4353 1.0139 0.5931 + 3909TIP3 H166350 3.260 3.174 11.909 -1.2685 1.6628 0.7754 + 3909TIP3 H266351 3.237 3.026 11.935 0.7559 1.1663 -0.0423 + 3910TIP3 OH266352 5.664 5.571 7.416 0.5396 -0.0282 -0.4948 + 3910TIP3 H166353 5.614 5.499 7.378 0.0102 0.3619 -0.5482 + 3910TIP3 H266354 5.607 5.647 7.407 1.3362 0.5197 -0.9750 + 3911TIP3 OH266355 6.256 2.400 8.231 -0.1200 0.2925 0.7567 + 3911TIP3 H166356 6.278 2.350 8.153 1.0968 0.4735 0.9601 + 3911TIP3 H266357 6.292 2.487 8.214 -0.5395 0.5532 1.1940 + 3912TIP3 OH266358 6.526 0.173 15.585 0.6248 -0.3818 0.1878 + 3912TIP3 H166359 6.522 0.099 15.525 0.3565 -0.8911 0.8195 + 3912TIP3 H266360 6.465 0.237 15.549 -0.0760 -0.9728 0.2914 + 3913TIP3 OH266361 3.979 2.494 8.347 0.5637 0.3486 -0.3256 + 3913TIP3 H166362 4.006 2.505 8.438 -2.6160 -0.5832 0.8590 + 3913TIP3 H266363 4.028 2.416 8.317 0.1326 -0.5724 1.2756 + 3914TIP3 OH266364 4.543 5.665 10.958 0.1741 0.5557 0.0649 + 3914TIP3 H166365 4.568 5.637 11.047 -1.7480 1.4455 0.9500 + 3914TIP3 H266366 4.566 5.591 10.902 1.9300 0.1799 1.2062 + 3915TIP3 OH266367 9.695 11.369 11.243 -0.0257 -0.3537 0.4244 + 3915TIP3 H166368 9.688 11.275 11.226 -0.5895 -0.3496 0.6297 + 3915TIP3 H266369 9.609 11.404 11.221 0.5286 0.3047 -0.7913 + 3916TIP3 OH266370 6.215 1.501 10.584 -0.6489 0.3353 -0.3563 + 3916TIP3 H166371 6.273 1.509 10.660 -0.0365 0.7818 -0.8549 + 3916TIP3 H266372 6.158 1.578 10.589 -0.3931 0.5361 -0.5256 + 3917TIP3 OH266373 7.105 8.864 7.735 0.8071 0.5086 0.6525 + 3917TIP3 H166374 7.177 8.822 7.688 -0.1492 1.0585 -1.4364 + 3917TIP3 H266375 7.056 8.910 7.667 -0.4621 1.6934 2.2813 + 3918TIP3 OH266376 4.360 1.039 8.928 0.4989 0.4649 0.0162 + 3918TIP3 H166377 4.361 1.067 8.837 1.0803 0.9708 0.1723 + 3918TIP3 H266378 4.409 1.107 8.975 0.6409 -0.0479 0.6281 + 3919TIP3 OH266379 4.087 10.603 11.656 0.0782 0.1644 -0.0239 + 3919TIP3 H166380 4.089 10.667 11.727 0.8462 0.1926 -0.0618 + 3919TIP3 H266381 4.155 10.632 11.596 0.4521 -0.6912 -0.0322 + 3920TIP3 OH266382 8.585 0.290 13.933 -0.1506 -0.0497 -0.3024 + 3920TIP3 H166383 8.666 0.338 13.917 0.9321 -1.3518 0.9594 + 3920TIP3 H266384 8.599 0.205 13.891 -1.1472 -0.0581 -0.6348 + 3921TIP3 OH266385 9.853 1.136 9.298 0.1802 0.6653 -0.0735 + 3921TIP3 H166386 9.911 1.105 9.229 1.5264 -1.4292 1.8738 + 3921TIP3 H266387 9.900 1.119 9.379 -2.0784 1.3432 1.4903 + 3922TIP3 OH266388 7.767 7.835 14.504 0.2250 0.1617 -0.4213 + 3922TIP3 H166389 7.683 7.865 14.469 0.3578 1.0621 -0.0119 + 3922TIP3 H266390 7.815 7.916 14.524 0.5260 -0.3186 0.9081 + 3923TIP3 OH266391 2.862 7.546 11.440 0.1335 -0.1551 0.0059 + 3923TIP3 H166392 2.786 7.566 11.385 0.6534 1.0879 -0.3105 + 3923TIP3 H266393 2.928 7.611 11.414 0.3677 0.5311 2.1557 + 3924TIP3 OH266394 6.236 6.588 12.037 0.4466 -0.1783 -0.0282 + 3924TIP3 H166395 6.201 6.523 12.098 0.6087 0.4604 0.7600 + 3924TIP3 H266396 6.322 6.553 12.011 0.5965 -0.2096 0.4986 + 3925TIP3 OH266397 7.578 9.515 7.205 -0.3617 -0.3735 0.0151 + 3925TIP3 H166398 7.540 9.427 7.204 0.1934 -0.6152 -0.1870 + 3925TIP3 H266399 7.502 9.574 7.210 -0.7334 -0.8622 0.2675 + 3926TIP3 OH266400 10.447 0.708 12.352 -0.4588 0.3703 0.0080 + 3926TIP3 H166401 10.443 0.683 12.444 -1.0390 0.8428 0.1184 + 3926TIP3 H266402 10.479 0.798 12.353 1.9521 -0.4016 -0.3968 + 3927TIP3 OH266403 10.008 4.632 14.269 -0.3263 0.1766 0.2472 + 3927TIP3 H166404 10.085 4.593 14.310 -0.2340 0.6235 0.4973 + 3927TIP3 H266405 9.976 4.564 14.209 0.1900 -0.0523 0.2294 + 3928TIP3 OH266406 9.347 4.338 7.057 -0.3078 0.3862 -0.0552 + 3928TIP3 H166407 9.438 4.338 7.087 0.2913 0.0579 -1.7523 + 3928TIP3 H266408 9.352 4.358 6.963 -1.9540 -0.0364 -0.2725 + 3929TIP3 OH266409 4.717 3.309 10.624 0.2126 0.4883 -0.0587 + 3929TIP3 H166410 4.623 3.300 10.608 -0.1941 0.5541 1.9827 + 3929TIP3 H266411 4.739 3.234 10.678 0.7587 1.7708 1.5860 + 3930TIP3 OH266412 6.447 4.705 10.359 0.4973 0.1568 -0.1885 + 3930TIP3 H166413 6.375 4.722 10.421 0.5082 -0.1327 -0.0915 + 3930TIP3 H266414 6.490 4.790 10.348 0.4302 0.2353 0.1231 + 3931TIP3 OH266415 6.442 0.737 10.428 0.7833 -0.7147 -0.1666 + 3931TIP3 H166416 6.430 0.685 10.508 0.3418 -0.0815 0.1915 + 3931TIP3 H266417 6.502 0.686 10.375 0.0820 -1.7648 0.0187 + 3932TIP3 OH266418 3.947 5.696 10.679 0.1485 0.0136 -0.0894 + 3932TIP3 H166419 3.907 5.761 10.621 0.8985 -0.1339 -0.7981 + 3932TIP3 H266420 3.877 5.635 10.700 -0.4325 0.7501 0.1405 + 3933TIP3 OH266421 0.383 7.917 11.037 -0.3060 -0.2293 -0.3092 + 3933TIP3 H166422 0.307 7.964 11.005 0.0306 -0.1966 -1.0854 + 3933TIP3 H266423 0.446 7.985 11.061 0.2141 -0.2541 -1.5136 + 3934TIP3 OH266424 6.012 6.998 11.217 0.0967 -0.5682 0.0449 + 3934TIP3 H166425 5.934 7.040 11.255 0.9218 0.6930 0.4290 + 3934TIP3 H266426 6.018 7.035 11.129 -0.0538 -1.1158 -0.2012 + 3935TIP3 OH266427 3.440 9.634 8.048 -0.6170 -0.3866 -0.3438 + 3935TIP3 H166428 3.430 9.676 8.134 -2.7059 -0.8227 -0.3061 + 3935TIP3 H266429 3.527 9.659 8.019 -0.6961 1.6195 0.9321 + 3936TIP3 OH266430 4.553 6.899 10.081 -0.4035 0.2508 0.0120 + 3936TIP3 H166431 4.608 6.856 10.016 -0.7051 -0.0368 -0.0510 + 3936TIP3 H266432 4.609 6.968 10.117 0.0625 -0.1649 0.0868 + 3937TIP3 OH266433 1.015 3.262 11.885 0.1618 0.1040 -0.0526 + 3937TIP3 H166434 1.009 3.257 11.980 -0.0636 1.5736 0.0233 + 3937TIP3 H266435 0.976 3.346 11.862 -1.5794 -1.0505 -1.6324 + 3938TIP3 OH266436 7.083 7.538 9.474 0.3473 0.0259 0.2604 + 3938TIP3 H166437 7.176 7.525 9.492 0.0392 -1.6956 0.7487 + 3938TIP3 H266438 7.040 7.525 9.559 -0.2676 2.0092 0.2993 + 3939TIP3 OH266439 6.115 0.773 9.419 -0.2885 0.0483 -0.0738 + 3939TIP3 H166440 6.178 0.717 9.464 0.1596 -1.3302 -2.2427 + 3939TIP3 H266441 6.161 0.857 9.408 0.7678 -0.5933 -0.6693 + 3940TIP3 OH266442 3.250 1.810 9.024 -0.1951 0.1929 0.5811 + 3940TIP3 H166443 3.218 1.779 8.939 1.0516 -0.3598 0.2816 + 3940TIP3 H266444 3.343 1.787 9.024 -0.0422 0.7198 1.8621 + 3941TIP3 OH266445 10.006 8.128 7.624 -0.2957 0.0495 -0.1762 + 3941TIP3 H166446 9.929 8.181 7.646 -0.0898 -0.4173 1.9074 + 3941TIP3 H266447 10.045 8.172 7.549 -1.2920 1.6574 0.1994 + 3942TIP3 OH266448 5.450 5.133 8.950 -0.0680 -0.3531 -0.2003 + 3942TIP3 H166449 5.496 5.160 8.870 -0.4465 0.6352 -0.0899 + 3942TIP3 H266450 5.421 5.044 8.931 0.2771 -0.3113 -0.9778 + 3943TIP3 OH266451 4.706 7.177 11.331 -0.3959 -0.3299 -0.4647 + 3943TIP3 H166452 4.669 7.121 11.262 -0.0087 -0.4114 -0.6058 + 3943TIP3 H266453 4.629 7.214 11.375 -0.6490 -0.1542 -1.0421 + 3944TIP3 OH266454 10.045 2.896 14.628 -0.5898 -0.1642 -0.2336 + 3944TIP3 H166455 10.020 2.982 14.593 -1.1285 0.2991 1.1941 + 3944TIP3 H266456 9.992 2.834 14.578 -0.2875 0.3371 -1.2000 + 3945TIP3 OH266457 5.157 5.309 13.088 0.2515 -0.0302 -0.4324 + 3945TIP3 H166458 5.230 5.272 13.038 0.7544 -2.2653 1.7704 + 3945TIP3 H266459 5.131 5.240 13.149 -3.2172 0.9674 -0.5311 + 3946TIP3 OH266460 5.336 7.826 14.056 -0.2903 0.0757 0.4311 + 3946TIP3 H166461 5.380 7.785 14.130 0.9961 -1.4497 -1.0859 + 3946TIP3 H266462 5.333 7.919 14.078 -0.1178 -0.3525 2.4427 + 3947TIP3 OH266463 10.008 6.400 8.037 -0.8180 0.5656 0.5047 + 3947TIP3 H166464 10.020 6.372 7.946 2.4156 -0.5449 1.1358 + 3947TIP3 H266465 9.962 6.327 8.078 0.4289 -0.3078 0.3867 + 3948TIP3 OH266466 5.730 7.381 13.285 -0.3141 -0.0029 0.1645 + 3948TIP3 H166467 5.793 7.310 13.279 -0.0494 0.1576 0.8599 + 3948TIP3 H266468 5.770 7.454 13.237 -0.7390 -0.4225 -0.8356 + 3949TIP3 OH266469 6.788 9.776 11.081 0.5162 0.0668 0.1029 + 3949TIP3 H166470 6.873 9.740 11.103 1.0780 0.8934 -0.6468 + 3949TIP3 H266471 6.760 9.822 11.161 1.0680 0.3427 0.1396 + 3950TIP3 OH266472 8.426 1.437 12.294 -0.4833 -0.6890 0.0110 + 3950TIP3 H166473 8.335 1.429 12.265 -0.5574 -0.5233 0.1989 + 3950TIP3 H266474 8.463 1.349 12.283 -0.5596 -0.6716 -0.4161 + 3951TIP3 OH266475 8.678 9.666 9.222 -0.0173 -0.1816 -0.0074 + 3951TIP3 H166476 8.660 9.739 9.281 0.4958 0.2259 -0.3466 + 3951TIP3 H266477 8.713 9.598 9.279 0.1978 0.1019 0.2045 + 3952TIP3 OH266478 6.424 1.393 12.659 0.0832 -0.0208 0.1674 + 3952TIP3 H166479 6.478 1.424 12.732 0.6165 0.9693 -0.6110 + 3952TIP3 H266480 6.334 1.410 12.686 0.2914 0.5976 0.4970 + 3953TIP3 OH266481 1.233 5.507 14.185 0.1399 0.3246 0.0349 + 3953TIP3 H166482 1.143 5.510 14.215 0.1546 -1.3825 0.3527 + 3953TIP3 H266483 1.285 5.499 14.265 0.4140 -0.8039 -0.2395 + 3954TIP3 OH266484 10.030 8.207 15.288 -0.0265 -0.6316 -0.6425 + 3954TIP3 H166485 9.959 8.143 15.292 0.2661 -0.9041 1.0602 + 3954TIP3 H266486 10.079 8.193 15.369 0.0033 1.7646 -0.1774 + 3955TIP3 OH266487 3.990 1.227 10.803 -0.2943 0.2278 -0.0037 + 3955TIP3 H166488 3.945 1.273 10.874 -1.8318 1.5140 -1.7206 + 3955TIP3 H266489 3.940 1.147 10.791 0.9293 -0.7883 1.3706 + 3956TIP3 OH266490 6.438 8.371 7.899 -0.2361 0.9417 -0.3616 + 3956TIP3 H166491 6.511 8.364 7.838 -0.8375 -0.4645 -0.9674 + 3956TIP3 H266492 6.479 8.391 7.983 0.8918 -0.1473 -0.6155 + 3957TIP3 OH266493 1.499 7.007 11.224 -0.1960 -0.3814 0.2442 + 3957TIP3 H166494 1.552 7.024 11.303 1.4671 -0.6230 -0.7685 + 3957TIP3 H266495 1.528 6.921 11.194 -1.7643 -0.8782 0.0705 + 3958TIP3 OH266496 5.162 8.163 11.805 0.5138 0.2304 0.2148 + 3958TIP3 H166497 5.255 8.167 11.827 0.7502 1.5075 -0.8706 + 3958TIP3 H266498 5.159 8.185 11.712 -0.8101 -0.6908 0.0146 + 3959TIP3 OH266499 7.681 1.092 10.287 -0.0179 0.7354 0.4638 + 3959TIP3 H166500 7.637 1.101 10.371 -0.7769 0.7314 0.0704 + 3959TIP3 H266501 7.648 1.164 10.234 0.3283 0.6376 0.1061 + 3960TIP3 OH266502 5.702 8.876 12.431 -0.0950 -0.4588 -0.3141 + 3960TIP3 H166503 5.643 8.826 12.375 -1.4673 0.1210 0.5751 + 3960TIP3 H266504 5.709 8.961 12.388 -1.7224 0.2331 0.7114 + 3961TIP3 OH266505 6.795 3.076 7.951 0.2042 0.1013 -0.4692 + 3961TIP3 H166506 6.719 3.127 7.977 0.2723 0.3533 -0.7528 + 3961TIP3 H266507 6.865 3.140 7.941 0.8771 -0.2914 1.2894 + 3962TIP3 OH266508 3.057 2.742 12.690 -0.4401 -0.7153 0.4621 + 3962TIP3 H166509 2.993 2.807 12.660 -0.1284 -0.4861 0.2880 + 3962TIP3 H266510 3.022 2.659 12.659 -0.2511 -0.5089 -0.3318 + 3963TIP3 OH266511 8.684 4.603 9.273 -0.0245 -0.5342 0.2010 + 3963TIP3 H166512 8.680 4.529 9.333 -1.5424 -0.5563 0.1139 + 3963TIP3 H266513 8.775 4.634 9.279 -0.0640 -0.6792 2.3069 + 3964TIP3 OH266514 3.162 0.012 11.561 0.6100 -0.1730 0.1748 + 3964TIP3 H166515 3.166 0.100 11.524 -1.9961 -0.0496 0.0059 + 3964TIP3 H266516 3.069 -0.007 11.569 1.0724 -2.9717 0.1270 + 3965TIP3 OH266517 11.083 1.869 12.417 -0.3143 -0.4778 -0.0056 + 3965TIP3 H166518 11.155 1.909 12.368 -1.3326 2.3334 0.5891 + 3965TIP3 H266519 11.115 1.864 12.507 -0.5560 -0.0043 0.1089 + 3966TIP3 OH266520 6.616 7.951 13.411 -0.0927 0.7060 -0.1863 + 3966TIP3 H166521 6.562 7.924 13.484 -0.9066 -2.0373 -1.6310 + 3966TIP3 H266522 6.685 7.884 13.407 0.5246 1.3755 -1.2803 + 3967TIP3 OH266523 9.238 0.418 9.910 -0.5397 0.0206 -0.1349 + 3967TIP3 H166524 9.157 0.452 9.950 0.8668 1.9289 1.2933 + 3967TIP3 H266525 9.273 0.493 9.861 1.1628 -0.2593 0.6056 + 3968TIP3 OH266526 7.785 2.242 13.173 0.9361 0.0589 0.6303 + 3968TIP3 H166527 7.837 2.315 13.140 2.8423 -1.4754 0.0934 + 3968TIP3 H266528 7.817 2.226 13.261 1.2536 -0.7716 0.3730 + 3969TIP3 OH266529 4.703 3.803 10.594 0.7513 -0.2720 0.5177 + 3969TIP3 H166530 4.745 3.723 10.625 1.2716 0.4098 1.6152 + 3969TIP3 H266531 4.680 3.851 10.673 -0.7355 0.0788 -0.1009 + 3970TIP3 OH266532 7.904 2.770 11.608 0.3693 -0.0900 0.2038 + 3970TIP3 H166533 7.831 2.788 11.667 -0.1797 1.0136 -0.7625 + 3970TIP3 H266534 7.981 2.803 11.653 -0.1948 1.7822 -0.1460 + 3971TIP3 OH266535 1.067 9.500 13.821 -0.0491 -0.1119 0.5081 + 3971TIP3 H166536 1.027 9.586 13.813 -1.4277 -0.8116 -0.4827 + 3971TIP3 H266537 1.140 9.502 13.759 -1.1316 -0.2019 -0.8201 + 3972TIP3 OH266538 10.698 1.537 10.952 -0.3888 0.2007 -0.1067 + 3972TIP3 H166539 10.640 1.597 10.906 0.1414 0.8228 0.0223 + 3972TIP3 H266540 10.769 1.592 10.985 -0.2252 -0.3974 0.5712 + 3973TIP3 OH266541 5.964 1.794 15.307 -0.3007 -0.6048 0.7918 + 3973TIP3 H166542 5.910 1.715 15.298 1.4428 -2.0357 2.2540 + 3973TIP3 H266543 6.021 1.793 15.230 -2.5239 1.1663 -1.0105 + 3974TIP3 OH266544 1.955 10.604 9.103 -0.0199 0.4841 -0.7899 + 3974TIP3 H166545 2.001 10.564 9.029 -0.5234 -0.3249 -0.6813 + 3974TIP3 H266546 1.899 10.534 9.136 0.6733 0.6340 0.7669 + 3975TIP3 OH266547 3.817 1.772 7.945 0.2202 -0.4164 0.0576 + 3975TIP3 H166548 3.726 1.780 7.915 -0.2797 -0.9562 1.3647 + 3975TIP3 H266549 3.842 1.862 7.965 -0.3956 -0.3741 0.6944 + 3976TIP3 OH266550 7.102 2.957 14.074 -0.0856 0.2660 0.3447 + 3976TIP3 H166551 7.038 2.953 14.002 -0.0490 -0.0781 0.3336 + 3976TIP3 H266552 7.069 2.895 14.139 0.7560 -0.6515 -0.0756 + 3977TIP3 OH266553 3.287 6.161 10.639 0.1733 0.2765 -0.0915 + 3977TIP3 H166554 3.299 6.083 10.586 -2.8235 -1.1900 1.1499 + 3977TIP3 H266555 3.233 6.219 10.586 0.4663 0.5176 -0.1297 + 3978TIP3 OH266556 6.882 0.720 9.979 0.1770 -0.2927 0.3410 + 3978TIP3 H166557 6.827 0.649 10.013 1.5148 -1.2321 0.6037 + 3978TIP3 H266558 6.929 0.753 10.056 0.5598 -0.0213 -0.0071 + 3979TIP3 OH266559 9.684 8.459 11.832 1.2059 -0.3570 0.5656 + 3979TIP3 H166560 9.771 8.439 11.868 1.5780 -0.9616 -0.6376 + 3979TIP3 H266561 9.635 8.493 11.907 2.2896 -0.5785 1.4017 + 3980TIP3 OH266562 3.928 6.464 12.208 0.1122 -0.4085 0.1335 + 3980TIP3 H166563 3.858 6.529 12.211 1.0854 0.6408 1.6457 + 3980TIP3 H266564 3.888 6.388 12.166 -1.1698 1.0189 -1.4263 + 3981TIP3 OH266565 2.768 9.875 11.363 0.0543 0.1839 -0.5436 + 3981TIP3 H166566 2.693 9.877 11.304 0.1667 -0.5754 -0.7235 + 3981TIP3 H266567 2.745 9.935 11.434 -0.3703 0.5863 -1.0136 + 3982TIP3 OH266568 6.317 0.674 10.089 -0.0530 0.4717 -0.0961 + 3982TIP3 H166569 6.267 0.745 10.130 -1.0341 0.4894 -1.2981 + 3982TIP3 H266570 6.264 0.596 10.103 0.5780 0.1216 0.3967 + 3983TIP3 OH266571 3.224 5.834 15.263 -0.2322 -0.0358 -0.2864 + 3983TIP3 H166572 3.178 5.912 15.232 1.4674 0.8049 -0.7739 + 3983TIP3 H266573 3.263 5.860 15.346 0.7837 -0.1834 -0.7076 + 3984TIP3 OH266574 5.473 5.663 14.113 -0.5631 -0.3429 -0.4566 + 3984TIP3 H166575 5.486 5.575 14.077 1.4771 0.2210 -1.2233 + 3984TIP3 H266576 5.561 5.701 14.116 -1.2588 1.2738 0.9358 + 3985TIP3 OH266577 1.160 2.162 13.579 0.0929 0.3789 0.2585 + 3985TIP3 H166578 1.179 2.253 13.555 0.0092 0.2006 -0.5093 + 3985TIP3 H266579 1.103 2.169 13.656 -1.1724 1.0181 -0.7054 + 3986TIP3 OH266580 3.265 8.922 11.577 -0.2327 -0.2851 -0.0823 + 3986TIP3 H166581 3.259 8.832 11.546 0.9969 -0.7085 0.8227 + 3986TIP3 H266582 3.177 8.957 11.566 -1.1346 -2.0685 0.9238 + 3987TIP3 OH266583 8.278 6.513 9.283 0.4365 -0.4605 0.1155 + 3987TIP3 H166584 8.326 6.592 9.309 -1.3134 0.6615 0.1595 + 3987TIP3 H266585 8.259 6.527 9.190 0.3693 -0.9620 0.0535 + 3988TIP3 OH266586 11.067 3.461 8.244 -0.2324 0.0297 0.0335 + 3988TIP3 H166587 11.047 3.487 8.334 2.5985 1.0593 0.4981 + 3988TIP3 H266588 11.096 3.370 8.250 -0.6207 -0.0918 0.0618 + 3989TIP3 OH266589 5.748 3.699 13.528 0.0008 0.0343 0.1707 + 3989TIP3 H166590 5.815 3.758 13.562 1.1696 -1.2217 0.1014 + 3989TIP3 H266591 5.709 3.659 13.606 1.0324 -1.0459 0.1640 + 3990TIP3 OH266592 0.348 10.730 8.286 0.3058 0.1225 0.7226 + 3990TIP3 H166593 0.370 10.823 8.275 -1.2318 0.7215 2.2108 + 3990TIP3 H266594 0.289 10.711 8.213 -1.0123 0.9336 1.5265 + 3991TIP3 OH266595 4.261 0.460 8.275 0.4038 0.0949 -0.1392 + 3991TIP3 H166596 4.279 0.533 8.335 2.9454 1.1817 -2.0500 + 3991TIP3 H266597 4.195 0.495 8.215 0.5757 0.3019 -0.2076 + 3992TIP3 OH266598 2.722 10.613 12.797 -0.1733 -0.5568 -0.0605 + 3992TIP3 H166599 2.800 10.643 12.844 0.2335 -0.0277 -1.0443 + 3992TIP3 H266600 2.649 10.636 12.854 0.2198 1.2774 -0.2584 + 3993TIP3 OH266601 3.424 9.714 9.344 0.3852 -0.1474 -0.0737 + 3993TIP3 H166602 3.440 9.625 9.313 2.4222 -0.2932 1.2199 + 3993TIP3 H266603 3.390 9.760 9.267 -0.3634 -1.9344 -0.8519 + 3994TIP3 OH266604 6.559 0.553 7.336 0.7876 0.2272 0.0363 + 3994TIP3 H166605 6.470 0.583 7.320 0.4620 -0.5876 0.2857 + 3994TIP3 H266606 6.614 0.618 7.291 -0.0089 -0.9581 -2.9319 + 3995TIP3 OH266607 1.822 1.289 13.849 -0.2603 0.7085 0.0668 + 3995TIP3 H166608 1.863 1.261 13.931 -0.2890 0.0290 -0.1419 + 3995TIP3 H266609 1.766 1.362 13.873 -1.3792 -0.3911 0.9121 + 3996TIP3 OH266610 0.489 6.129 11.013 -0.2544 -1.3860 0.1699 + 3996TIP3 H166611 0.516 6.217 11.041 0.9798 -1.8420 0.5017 + 3996TIP3 H266612 0.471 6.139 10.919 -1.5682 -0.4768 0.4933 + 3997TIP3 OH266613 8.382 10.573 8.360 -0.3558 0.0200 0.2733 + 3997TIP3 H166614 8.313 10.506 8.364 1.1056 -1.5411 0.1033 + 3997TIP3 H266615 8.373 10.612 8.273 -1.1833 0.0334 0.3537 + 3998TIP3 OH266616 4.177 4.081 14.457 -0.1280 -0.0778 -0.0482 + 3998TIP3 H166617 4.223 4.014 14.407 -0.9624 -0.6435 -0.0678 + 3998TIP3 H266618 4.204 4.164 14.416 2.1046 -0.2485 0.9278 + 3999TIP3 OH266619 9.397 11.570 7.932 -0.0710 0.1230 0.0504 + 3999TIP3 H166620 9.401 11.498 7.996 -1.7977 -0.4801 -0.4777 + 3999TIP3 H266621 9.384 11.648 7.986 1.4954 0.0415 0.6103 + 4000TIP3 OH266622 9.014 4.058 7.032 0.3914 -0.6568 -0.0180 + 4000TIP3 H166623 8.997 4.016 6.948 2.5181 0.7873 -1.2587 + 4000TIP3 H266624 9.062 3.993 7.082 -0.6201 -1.4177 -0.0059 + 4001TIP3 OH266625 7.259 8.658 8.806 0.3725 0.2164 -0.4266 + 4001TIP3 H166626 7.228 8.631 8.720 0.7995 -3.2765 0.3574 + 4001TIP3 H266627 7.183 8.647 8.863 0.6572 0.4637 0.0084 + 4002TIP3 OH266628 3.970 2.147 8.847 0.2228 0.4911 0.0722 + 4002TIP3 H166629 3.889 2.113 8.884 -0.3749 -1.7030 -2.9212 + 4002TIP3 H266630 4.037 2.084 8.875 0.0603 -0.2305 -1.1161 + 4003TIP3 OH266631 7.616 10.352 10.955 -0.1207 0.4086 -0.0368 + 4003TIP3 H166632 7.624 10.380 10.864 -1.0962 0.3443 -0.1525 + 4003TIP3 H266633 7.606 10.257 10.950 0.6246 0.3046 0.2008 + 4004TIP3 OH266634 0.768 5.937 12.060 0.0159 0.5222 -0.7169 + 4004TIP3 H166635 0.789 5.961 11.969 -4.5300 2.4791 -1.5024 + 4004TIP3 H266636 0.763 6.021 12.106 1.7135 -0.4070 1.3670 + 4005TIP3 OH266637 4.022 2.897 14.688 0.3012 0.7335 -0.0788 + 4005TIP3 H166638 3.945 2.851 14.653 0.6193 0.8636 -0.9878 + 4005TIP3 H266639 4.007 2.901 14.782 -0.6381 0.4463 -0.2050 + 4006TIP3 OH266640 4.624 6.344 9.945 -0.0930 -0.5031 -0.6452 + 4006TIP3 H166641 4.610 6.291 9.866 -0.9620 0.1418 -0.9396 + 4006TIP3 H266642 4.718 6.361 9.946 -0.1803 0.2561 -2.0731 + 4007TIP3 OH266643 8.188 3.295 14.327 -0.6974 0.0821 0.2870 + 4007TIP3 H166644 8.177 3.239 14.250 -1.1070 0.4696 0.0646 + 4007TIP3 H266645 8.189 3.233 14.401 -1.6856 -0.1827 0.0885 + 4008TIP3 OH266646 9.607 1.587 12.610 0.8862 -0.0138 0.2155 + 4008TIP3 H166647 9.537 1.577 12.674 0.1994 -0.0850 -0.5268 + 4008TIP3 H266648 9.593 1.516 12.548 0.4587 1.0822 -0.9877 + 4009TIP3 OH266649 4.133 2.656 8.738 0.3581 -0.0321 0.3762 + 4009TIP3 H166650 4.176 2.618 8.815 -0.2028 1.0250 1.2490 + 4009TIP3 H266651 4.203 2.703 8.692 0.5795 -0.1543 0.5873 + 4010TIP3 OH266652 10.397 7.764 9.378 0.0993 -0.4634 -0.0820 + 4010TIP3 H166653 10.354 7.687 9.341 -1.1514 1.2895 -2.5966 + 4010TIP3 H266654 10.484 7.765 9.337 1.0508 -1.7353 1.7799 + 4011TIP3 OH266655 8.393 9.684 12.699 -0.5502 0.1054 -0.5983 + 4011TIP3 H166656 8.448 9.676 12.621 -0.5536 -2.8758 -0.4103 + 4011TIP3 H266657 8.304 9.671 12.666 -0.6154 -0.4681 -0.1956 + 4012TIP3 OH266658 8.934 0.127 13.754 0.4082 -0.8366 0.6625 + 4012TIP3 H166659 8.877 0.068 13.804 -0.8014 1.0540 1.6225 + 4012TIP3 H266660 8.975 0.182 13.820 -0.0446 0.7255 -0.3038 + 4013TIP3 OH266661 9.915 2.491 12.486 -0.8013 -0.0359 0.1155 + 4013TIP3 H166662 9.919 2.467 12.393 1.2133 0.1284 0.1209 + 4013TIP3 H266663 9.843 2.439 12.520 -1.9546 0.3008 -1.6368 + 4014TIP3 OH266664 2.201 4.331 12.917 -0.5982 0.3856 0.1140 + 4014TIP3 H166665 2.120 4.382 12.914 -1.3106 -0.6944 -2.6901 + 4014TIP3 H266666 2.174 4.241 12.900 1.1727 0.0287 -1.1822 + 4015TIP3 OH266667 0.955 2.696 7.675 -0.0363 0.0466 -0.2542 + 4015TIP3 H166668 0.861 2.679 7.665 -0.5063 2.5036 -0.5555 + 4015TIP3 H266669 0.989 2.696 7.585 -0.2589 1.5858 -0.3631 + 4016TIP3 OH266670 7.459 5.574 8.060 -0.1930 -0.3275 0.1485 + 4016TIP3 H166671 7.470 5.479 8.059 -0.0486 -0.3087 -0.0497 + 4016TIP3 H266672 7.383 5.590 8.004 -1.1496 -0.4393 1.3437 + 4017TIP3 OH266673 11.586 3.410 13.330 -0.0570 0.1557 0.1393 + 4017TIP3 H166674 11.543 3.378 13.251 0.4978 0.9051 -0.4942 + 4017TIP3 H266675 11.575 3.505 13.325 -2.5178 0.0872 2.4507 + 4018TIP3 OH266676 8.934 3.585 8.265 0.2315 0.6588 0.4668 + 4018TIP3 H166677 8.976 3.662 8.305 -1.2529 1.4465 0.5595 + 4018TIP3 H266678 8.938 3.518 8.333 0.9391 0.8447 0.6229 + 4019TIP3 OH266679 7.890 1.679 11.399 0.3151 -0.4140 -0.3478 + 4019TIP3 H166680 7.854 1.596 11.431 -0.8806 -0.0961 -0.8121 + 4019TIP3 H266681 7.863 1.744 11.464 0.3333 -0.2291 -0.5209 + 4020TIP3 OH266682 0.138 5.509 10.168 0.0869 -0.2668 0.0081 + 4020TIP3 H166683 0.128 5.502 10.073 -0.6501 0.3089 0.0288 + 4020TIP3 H266684 0.117 5.601 10.187 -0.9221 -0.6568 0.8535 + 4021TIP3 OH266685 5.316 6.833 9.440 -0.3002 -0.0972 -0.2082 + 4021TIP3 H166686 5.400 6.868 9.472 0.6410 -1.5670 -0.9694 + 4021TIP3 H266687 5.275 6.793 9.517 0.0414 -0.0102 0.0196 + 4022TIP3 OH266688 10.873 9.933 14.493 0.0143 -0.5314 -0.1157 + 4022TIP3 H166689 10.955 9.983 14.493 -0.5100 0.3491 0.4912 + 4022TIP3 H266690 10.812 9.987 14.443 -0.2493 -1.1070 -0.4231 + 4023TIP3 OH266691 9.777 4.083 7.147 0.3407 -0.3114 -0.0281 + 4023TIP3 H166692 9.839 4.065 7.217 -0.5783 -1.1833 0.5823 + 4023TIP3 H266693 9.718 4.007 7.146 0.0798 -0.1226 -1.4633 + 4024TIP3 OH266694 3.035 0.524 9.894 0.2514 -0.2051 0.0164 + 4024TIP3 H166695 2.945 0.539 9.923 0.1731 0.7275 -0.6635 + 4024TIP3 H266696 3.076 0.611 9.898 1.2537 -0.6936 0.7415 + 4025TIP3 OH266697 8.068 4.159 13.695 0.4464 0.1720 0.0041 + 4025TIP3 H166698 8.040 4.131 13.608 -0.4959 -0.3677 0.4580 + 4025TIP3 H266699 7.987 4.161 13.746 0.7674 1.8753 0.5134 + 4026TIP3 OH266700 8.276 3.556 14.470 0.0892 0.8627 -0.4840 + 4026TIP3 H166701 8.316 3.561 14.383 1.9179 1.2152 0.3208 + 4026TIP3 H266702 8.208 3.623 14.469 1.9531 2.8630 -0.7847 + 4027TIP3 OH266703 9.599 7.072 11.992 0.1244 -0.4916 0.2804 + 4027TIP3 H166704 9.604 7.113 11.905 0.8471 -1.6252 -0.2438 + 4027TIP3 H266705 9.633 7.138 12.051 -0.7382 0.4444 -0.2437 + 4028TIP3 OH266706 6.711 5.451 12.921 0.2059 -0.0384 -0.1445 + 4028TIP3 H166707 6.638 5.508 12.947 0.7254 -0.4914 2.6328 + 4028TIP3 H266708 6.677 5.402 12.846 -2.6441 -0.7318 1.4722 + 4029TIP3 OH266709 7.628 0.833 7.762 -0.2280 -0.1306 -0.0733 + 4029TIP3 H166710 7.598 0.920 7.786 -0.1879 -0.5166 1.4578 + 4029TIP3 H266711 7.559 0.799 7.705 -1.3616 0.0402 1.1595 + 4030TIP3 OH266712 5.428 2.037 9.011 -0.0983 -0.2992 -0.1741 + 4030TIP3 H166713 5.371 2.112 8.993 -0.2299 -0.6287 -1.1410 + 4030TIP3 H266714 5.463 2.055 9.099 -2.1073 -0.3415 0.6985 + 4031TIP3 OH266715 10.000 7.784 8.346 -0.1615 -0.0196 0.6636 + 4031TIP3 H166716 9.944 7.770 8.269 0.1686 1.1081 0.1901 + 4031TIP3 H266717 9.959 7.856 8.393 0.7762 0.7173 0.3963 + 4032TIP3 OH266718 2.176 11.267 8.488 0.2438 0.0010 0.5696 + 4032TIP3 H166719 2.252 11.323 8.501 -0.1863 0.6661 0.2560 + 4032TIP3 H266720 2.201 11.184 8.528 1.8911 -0.4305 -1.2063 + 4033TIP3 OH266721 6.043 6.886 8.561 -0.4564 -0.2698 -0.0676 + 4033TIP3 H166722 6.105 6.900 8.490 0.7586 1.6286 1.2794 + 4033TIP3 H266723 6.097 6.858 8.635 -1.6227 -1.6382 0.3364 + 4034TIP3 OH266724 4.843 3.668 12.849 -0.1619 -0.3254 0.3098 + 4034TIP3 H166725 4.876 3.757 12.860 -0.5537 -0.0478 -0.6608 + 4034TIP3 H266726 4.827 3.637 12.939 1.2907 0.0644 0.7263 + 4035TIP3 OH266727 8.857 1.731 9.377 0.1481 0.2021 0.0975 + 4035TIP3 H166728 8.871 1.640 9.350 0.1470 -0.0081 0.7955 + 4035TIP3 H266729 8.886 1.783 9.301 1.4069 -0.3358 0.1729 + 4036TIP3 OH266730 7.631 5.148 9.311 0.5777 0.8113 -0.6750 + 4036TIP3 H166731 7.585 5.123 9.391 -2.2298 -0.4534 -2.5272 + 4036TIP3 H266732 7.721 5.120 9.325 0.0749 0.2028 1.8323 + 4037TIP3 OH266733 9.407 6.718 10.860 -0.2175 -0.0849 0.2646 + 4037TIP3 H166734 9.313 6.703 10.872 -0.0330 -0.9784 0.6888 + 4037TIP3 H266735 9.415 6.750 10.770 -0.9912 0.6256 0.4476 + 4038TIP3 OH266736 7.524 6.745 14.881 -0.0619 -0.1816 0.3469 + 4038TIP3 H166737 7.472 6.729 14.960 -0.2387 -0.7405 0.1163 + 4038TIP3 H266738 7.461 6.745 14.810 0.2378 -0.7136 0.0839 + 4039TIP3 OH266739 2.309 2.943 11.720 0.1595 0.1589 0.2682 + 4039TIP3 H166740 2.231 2.952 11.666 0.3568 -0.7299 -0.1818 + 4039TIP3 H266741 2.372 3.004 11.682 -0.5805 1.5325 1.1681 + 4040TIP3 OH266742 10.700 1.040 9.967 -0.1246 0.4681 0.2134 + 4040TIP3 H166743 10.682 1.095 10.043 1.1428 1.6097 -0.2633 + 4040TIP3 H266744 10.778 0.990 9.991 -0.1269 0.3210 -0.0812 + 4041TIP3 OH266745 1.090 10.948 13.547 0.3204 -0.4615 0.2373 + 4041TIP3 H166746 1.181 10.954 13.573 -0.2353 -1.7120 2.7530 + 4041TIP3 H266747 1.044 10.918 13.626 -2.4357 1.1967 -0.5746 + 4042TIP3 OH266748 4.205 4.032 12.769 0.1367 -0.0166 0.2531 + 4042TIP3 H166749 4.119 4.069 12.747 0.5145 0.1935 -0.9506 + 4042TIP3 H266750 4.185 3.953 12.819 -0.7099 0.9506 1.4858 + 4043TIP3 OH266751 6.000 7.678 10.367 0.1676 0.1048 0.3640 + 4043TIP3 H166752 5.923 7.645 10.321 0.8615 -0.8314 -0.1532 + 4043TIP3 H266753 6.067 7.687 10.300 0.7637 0.1056 0.9444 + 4044TIP3 OH266754 9.241 11.339 12.849 -0.2497 0.2726 -0.2554 + 4044TIP3 H166755 9.203 11.320 12.935 0.4293 0.0960 0.0089 + 4044TIP3 H266756 9.170 11.380 12.800 -1.1067 -1.0106 -0.1248 + 4045TIP3 OH266757 9.013 6.150 10.196 -0.0095 -0.1799 -0.2009 + 4045TIP3 H166758 9.040 6.145 10.105 0.2858 2.4095 -0.3425 + 4045TIP3 H266759 8.922 6.181 10.193 0.5790 1.7268 0.3435 + 4046TIP3 OH266760 2.939 3.652 9.181 0.0460 0.1920 -0.4996 + 4046TIP3 H166761 2.911 3.612 9.099 -0.6455 -1.0539 0.2986 + 4046TIP3 H266762 2.866 3.710 9.206 -0.7547 -1.0958 0.2912 + 4047TIP3 OH266763 10.676 7.022 12.343 0.6235 0.1153 0.4057 + 4047TIP3 H166764 10.681 7.032 12.438 -0.7363 -2.1440 0.7778 + 4047TIP3 H266765 10.589 6.987 12.326 0.8223 0.4668 -1.7028 + 4048TIP3 OH266766 9.084 2.596 13.068 0.0506 0.4073 0.0027 + 4048TIP3 H166767 9.168 2.554 13.086 0.1718 0.3388 -0.6898 + 4048TIP3 H266768 9.019 2.541 13.112 0.3317 0.2335 0.1998 + 4049TIP3 OH266769 7.557 11.517 10.379 -0.4229 0.5107 -0.3362 + 4049TIP3 H166770 7.555 11.461 10.301 0.2131 0.4335 -0.2986 + 4049TIP3 H266771 7.551 11.457 10.452 1.9165 0.3159 -0.2330 + 4050TIP3 OH266772 11.058 2.723 13.236 -0.3103 -0.3318 0.4367 + 4050TIP3 H166773 11.049 2.687 13.148 1.1967 -0.4184 0.2974 + 4050TIP3 H266774 11.087 2.813 13.222 0.5644 -0.5424 0.8444 + 4051TIP3 OH266775 0.979 9.271 13.676 0.5988 0.1942 -0.2363 + 4051TIP3 H166776 0.999 9.318 13.757 1.1759 0.9723 -0.8157 + 4051TIP3 H266777 0.917 9.203 13.703 1.0875 0.1781 0.9284 + 4052TIP3 OH266778 5.681 4.968 11.191 -0.3397 0.0238 -0.3847 + 4052TIP3 H166779 5.736 4.922 11.127 0.5159 0.1582 0.2343 + 4052TIP3 H266780 5.710 5.059 11.186 0.9654 -0.2363 1.3739 + 4053TIP3 OH266781 4.706 2.436 13.851 0.5037 -0.5304 -0.3761 + 4053TIP3 H166782 4.676 2.452 13.761 -0.9734 -0.0339 0.1774 + 4053TIP3 H266783 4.800 2.421 13.842 0.1637 -1.9918 -2.1943 + 4054TIP3 OH266784 10.661 6.206 10.451 -0.2772 -0.4780 -0.0599 + 4054TIP3 H166785 10.690 6.115 10.441 0.8348 -0.2341 0.7982 + 4054TIP3 H266786 10.731 6.258 10.412 0.7137 0.1409 2.3955 + 4055TIP3 OH266787 4.157 6.849 8.130 0.1667 0.0233 0.1592 + 4055TIP3 H166788 4.074 6.896 8.118 0.5158 0.7307 0.4250 + 4055TIP3 H266789 4.182 6.869 8.221 1.0921 0.5978 -0.2102 + 4056TIP3 OH266790 6.453 6.704 11.213 0.1876 -0.2863 0.1868 + 4056TIP3 H166791 6.545 6.696 11.189 0.1324 0.2446 -0.2170 + 4056TIP3 H266792 6.416 6.764 11.148 -0.2043 0.3596 0.9894 + 4057TIP3 OH266793 3.079 6.569 8.906 -0.2601 0.0920 -0.3524 + 4057TIP3 H166794 3.115 6.504 8.845 -0.0443 -0.2980 0.1842 + 4057TIP3 H266795 3.150 6.631 8.921 -0.6108 0.7275 -1.2243 + 4058TIP3 OH266796 8.100 4.452 10.798 0.5199 -0.3117 0.0762 + 4058TIP3 H166797 8.036 4.381 10.790 -0.1174 0.1810 0.6968 + 4058TIP3 H266798 8.055 4.520 10.848 2.1799 -0.7459 2.3006 + 4059TIP3 OH266799 6.492 4.172 8.409 0.1910 -0.1827 -0.0991 + 4059TIP3 H166800 6.514 4.249 8.356 1.0390 -0.2229 0.1687 + 4059TIP3 H266801 6.576 4.126 8.419 -0.1420 -0.6798 0.4713 + 4060TIP3 OH266802 2.108 3.284 12.737 0.4813 -0.1590 0.1324 + 4060TIP3 H166803 2.088 3.197 12.772 -1.3995 -0.9498 -2.5707 + 4060TIP3 H266804 2.186 3.270 12.683 0.7916 0.0664 0.5221 + 4061TIP3 OH266805 6.313 8.703 13.758 -0.7084 -0.0723 -0.3946 + 4061TIP3 H166806 6.394 8.653 13.751 0.2491 1.3166 0.3107 + 4061TIP3 H266807 6.292 8.703 13.851 -1.7005 -0.6711 -0.6048 + 4062TIP3 OH266808 1.818 0.878 12.338 0.5496 -0.9079 0.6214 + 4062TIP3 H166809 1.844 0.883 12.430 0.9200 -0.6943 0.5086 + 4062TIP3 H266810 1.723 0.884 12.339 0.6303 0.8235 0.8816 + 4063TIP3 OH266811 10.273 4.027 15.486 0.0628 0.1734 0.3032 + 4063TIP3 H166812 10.219 4.102 15.513 -0.7558 -1.0079 2.1468 + 4063TIP3 H266813 10.215 3.951 15.498 0.8014 -0.7691 -1.7069 + 4064TIP3 OH266814 5.094 1.218 8.630 0.2158 -0.3563 0.7878 + 4064TIP3 H166815 5.018 1.276 8.628 0.4336 -0.0908 -0.0624 + 4064TIP3 H266816 5.115 1.203 8.538 2.2566 0.9924 0.9680 + 4065TIP3 OH266817 3.455 9.718 14.975 0.1133 0.4034 0.9210 + 4065TIP3 H166818 3.407 9.662 15.036 1.2792 -0.6507 0.9187 + 4065TIP3 H266819 3.522 9.661 14.938 2.5443 2.1847 2.2526 + 4066TIP3 OH266820 1.018 7.136 9.451 -0.0239 0.2787 0.7401 + 4066TIP3 H166821 1.083 7.072 9.479 -0.1211 -1.2307 -2.1661 + 4066TIP3 H266822 0.940 7.114 9.502 0.1711 -1.4455 0.3576 + 4067TIP3 OH266823 7.208 10.253 9.399 -0.3758 -0.2960 -0.2914 + 4067TIP3 H166824 7.176 10.272 9.487 0.2681 0.8037 -0.2678 + 4067TIP3 H266825 7.156 10.309 9.341 2.3299 2.7393 -0.1163 + 4068TIP3 OH266826 3.849 9.195 11.642 0.0988 -0.0939 -0.5522 + 4068TIP3 H166827 3.790 9.121 11.627 -1.0340 0.8979 -1.0844 + 4068TIP3 H266828 3.808 9.269 11.597 0.9965 0.9694 0.3179 + 4069TIP3 OH266829 10.322 2.872 13.384 0.4337 -0.3127 -0.4649 + 4069TIP3 H166830 10.309 2.909 13.471 0.4934 0.3590 -0.7326 + 4069TIP3 H266831 10.234 2.856 13.351 0.3771 0.5483 -0.7425 + 4070TIP3 OH266832 10.596 3.370 10.375 0.7560 0.0968 -0.3636 + 4070TIP3 H166833 10.688 3.392 10.390 0.7351 -1.6895 3.2418 + 4070TIP3 H266834 10.598 3.311 10.299 2.8646 -1.4238 0.7824 + 4071TIP3 OH266835 7.010 1.714 13.145 -0.1058 -0.3143 0.1511 + 4071TIP3 H166836 7.084 1.754 13.100 -0.7197 0.3222 -0.3215 + 4071TIP3 H266837 7.046 1.680 13.227 0.5208 0.8549 0.3787 + 4072TIP3 OH266838 11.303 7.036 9.170 0.2094 0.4590 0.1011 + 4072TIP3 H166839 11.292 7.127 9.141 0.8884 0.4478 -0.2240 + 4072TIP3 H266840 11.396 7.029 9.191 -0.1750 0.3287 1.8690 + 4073TIP3 OH266841 2.466 1.105 8.228 0.4110 0.3973 -0.3977 + 4073TIP3 H166842 2.509 1.079 8.310 0.9797 1.8942 -0.1873 + 4073TIP3 H266843 2.484 1.033 8.168 -0.6128 -1.0596 0.9720 + 4074TIP3 OH266844 7.061 1.156 12.655 -0.2129 0.1972 0.0707 + 4074TIP3 H166845 7.085 1.193 12.570 0.1961 0.1460 0.1608 + 4074TIP3 H266846 6.992 1.214 12.688 -1.1536 -0.4029 -0.7790 + 4075TIP3 OH266847 7.539 8.383 10.864 -0.1475 0.2390 -0.8232 + 4075TIP3 H166848 7.481 8.400 10.938 0.2118 0.7265 -0.6490 + 4075TIP3 H266849 7.495 8.314 10.814 -0.5444 0.1313 -0.3282 + 4076TIP3 OH266850 0.140 6.773 10.692 -0.1540 0.0888 -0.6425 + 4076TIP3 H166851 0.046 6.787 10.703 -0.1175 0.0935 -0.3504 + 4076TIP3 H266852 0.174 6.760 10.780 -0.0302 -0.8994 -0.8204 + 4077TIP3 OH266853 11.501 6.928 13.345 -0.5420 -0.4268 -0.2510 + 4077TIP3 H166854 11.416 6.954 13.380 0.2003 0.4909 0.9497 + 4077TIP3 H266855 11.556 6.916 13.422 0.5473 -0.5379 -1.0220 + 4078TIP3 OH266856 4.883 6.428 9.588 0.2448 0.2933 0.2757 + 4078TIP3 H166857 4.966 6.421 9.637 -0.3461 0.7262 1.3743 + 4078TIP3 H266858 4.908 6.412 9.497 1.4231 -0.2878 0.6769 + 4079TIP3 OH266859 0.858 1.883 10.225 -0.0397 -0.0743 -0.1053 + 4079TIP3 H166860 0.858 1.975 10.200 0.0647 0.0332 0.2926 + 4079TIP3 H266861 0.941 1.848 10.192 0.6325 0.3399 1.0804 + 4080TIP3 OH266862 0.096 3.261 7.820 -0.4482 -0.1300 -0.5475 + 4080TIP3 H166863 0.091 3.168 7.841 0.1007 0.0727 0.5516 + 4080TIP3 H266864 0.157 3.266 7.747 1.0836 -0.4761 0.6545 + 4081TIP3 OH266865 6.124 9.437 8.518 -0.0696 -0.0230 -0.2860 + 4081TIP3 H166866 6.206 9.431 8.566 0.4483 -0.3237 -1.1835 + 4081TIP3 H266867 6.135 9.513 8.460 -0.7034 0.3687 0.0971 + 4082TIP3 OH266868 6.096 0.601 14.047 0.5413 0.0211 0.2730 + 4082TIP3 H166869 6.106 0.594 13.952 -0.5103 1.0300 0.0665 + 4082TIP3 H266870 6.115 0.692 14.067 0.0622 -0.0129 0.9295 + 4083TIP3 OH266871 9.308 7.866 10.264 -0.3764 -0.0828 0.0717 + 4083TIP3 H166872 9.232 7.892 10.211 1.6129 1.1072 -2.4237 + 4083TIP3 H266873 9.320 7.773 10.246 -1.5016 -0.4055 0.8948 + 4084TIP3 OH266874 1.212 0.339 7.684 1.2955 0.1325 0.0493 + 4084TIP3 H166875 1.150 0.406 7.657 1.8649 0.9259 0.6862 + 4084TIP3 H266876 1.291 0.387 7.708 1.7385 -0.7690 0.4481 + 4085TIP3 OH266877 7.166 4.670 9.863 0.2193 -0.2517 0.1762 + 4085TIP3 H166878 7.191 4.580 9.846 -1.2436 -0.4383 -1.2259 + 4085TIP3 H266879 7.217 4.695 9.941 1.3188 -1.9612 0.0586 + 4086TIP3 OH266880 9.752 1.054 7.230 -0.2778 -0.0174 0.0924 + 4086TIP3 H166881 9.822 1.061 7.295 1.0790 -2.3986 -1.0032 + 4086TIP3 H266882 9.794 1.071 7.146 -1.7549 1.7681 -0.3551 + 4087TIP3 OH266883 8.149 2.814 9.485 -0.2091 0.0447 -0.0877 + 4087TIP3 H166884 8.230 2.802 9.435 -0.3140 1.5602 -0.6863 + 4087TIP3 H266885 8.177 2.812 9.576 0.4197 -0.0519 -0.2763 + 4088TIP3 OH266886 6.507 3.064 12.516 -0.3412 0.0456 0.2608 + 4088TIP3 H166887 6.587 3.015 12.497 -0.9081 -0.6313 -0.5223 + 4088TIP3 H266888 6.488 3.044 12.607 -1.0407 -2.0009 -0.2720 + 4089TIP3 OH266889 4.112 3.767 14.426 0.0130 -0.1713 0.0011 + 4089TIP3 H166890 4.203 3.740 14.442 -0.2553 -0.8679 0.3909 + 4089TIP3 H266891 4.117 3.823 14.349 0.5968 -1.4147 -0.9142 + 4090TIP3 OH266892 9.455 3.180 13.414 0.3238 0.4524 -0.2413 + 4090TIP3 H166893 9.425 3.097 13.376 0.2326 0.6708 -0.6532 + 4090TIP3 H266894 9.497 3.155 13.496 0.5721 -0.0372 -0.5124 + 4091TIP3 OH266895 6.980 11.288 8.427 -0.1806 -0.2246 0.4442 + 4091TIP3 H166896 6.963 11.362 8.370 1.0338 -1.2036 -1.3019 + 4091TIP3 H266897 7.052 11.316 8.484 1.1439 -0.4250 -1.0644 + 4092TIP3 OH266898 0.368 1.650 9.821 0.1693 -0.2042 0.1569 + 4092TIP3 H166899 0.294 1.705 9.851 0.7151 1.7197 -1.7673 + 4092TIP3 H266900 0.418 1.633 9.901 -1.1539 0.3217 1.1523 + 4093TIP3 OH266901 7.037 6.048 8.902 -0.8622 -0.2910 0.2612 + 4093TIP3 H166902 7.061 6.139 8.920 -0.3080 -0.0738 -1.4321 + 4093TIP3 H266903 7.031 6.008 8.989 -1.2952 1.3865 1.0490 + 4094TIP3 OH266904 11.143 3.553 14.766 -0.0614 0.2542 -0.0597 + 4094TIP3 H166905 11.065 3.506 14.794 0.2562 -0.8968 -1.0422 + 4094TIP3 H266906 11.109 3.622 14.709 -0.3782 -0.1386 -0.3544 + 4095TIP3 OH266907 11.347 7.825 11.952 0.0023 0.5148 -0.0019 + 4095TIP3 H166908 11.299 7.867 12.024 -0.3429 0.4924 -0.2179 + 4095TIP3 H266909 11.438 7.855 11.964 -0.0533 0.5224 0.4327 + 4096TIP3 OH266910 2.514 6.059 11.880 -0.1962 -0.0621 0.3975 + 4096TIP3 H166911 2.494 6.058 11.974 0.5655 1.0504 0.5984 + 4096TIP3 H266912 2.587 6.120 11.873 -1.4396 1.3071 -1.1669 + 4097TIP3 OH266913 7.353 2.542 9.533 -0.3961 0.1384 -0.0368 + 4097TIP3 H166914 7.307 2.549 9.449 -2.9865 1.0013 1.3517 + 4097TIP3 H266915 7.385 2.451 9.534 -0.9868 -0.1335 -1.6194 + 4098TIP3 OH266916 0.459 11.118 12.754 -0.7216 0.1168 -0.6376 + 4098TIP3 H166917 0.366 11.103 12.733 -0.8495 0.1617 -0.1083 + 4098TIP3 H266918 0.458 11.190 12.816 -0.4242 -0.7269 0.3678 + 4099TIP3 OH266919 10.950 10.563 9.726 0.2514 -0.3665 0.0756 + 4099TIP3 H166920 10.987 10.547 9.639 -0.6342 0.0455 -0.3974 + 4099TIP3 H266921 10.877 10.623 9.709 -2.3505 -3.1455 0.6036 + 4100TIP3 OH266922 5.998 2.399 12.901 0.1911 0.2954 0.1062 + 4100TIP3 H166923 6.036 2.425 12.817 -1.7433 4.2634 0.1994 + 4100TIP3 H266924 5.904 2.393 12.884 -0.2239 1.0240 1.8891 + 4101TIP3 OH266925 0.308 6.079 14.163 0.2408 -0.0514 -0.6496 + 4101TIP3 H166926 0.345 6.115 14.243 -0.1159 1.2399 -1.0457 + 4101TIP3 H266927 0.373 6.015 14.133 2.2829 2.2404 -1.4050 + 4102TIP3 OH266928 3.228 8.990 10.792 -0.5092 -0.7034 0.3556 + 4102TIP3 H166929 3.168 8.939 10.738 1.2445 -1.8419 -0.5984 + 4102TIP3 H266930 3.281 8.925 10.838 0.0017 0.2721 1.2088 + 4103TIP3 OH266931 1.944 6.622 11.318 0.1640 0.6473 0.3875 + 4103TIP3 H166932 1.957 6.560 11.390 0.0824 -0.3395 -0.4226 + 4103TIP3 H266933 1.997 6.698 11.341 1.6247 -0.4076 0.5993 + 4104TIP3 OH266934 5.863 5.590 9.668 -0.0765 0.3208 0.4401 + 4104TIP3 H166935 5.936 5.540 9.633 -0.2849 -0.6213 1.3154 + 4104TIP3 H266936 5.825 5.634 9.592 -0.1680 -1.2151 -0.4457 + 4105TIP3 OH266937 2.882 0.875 10.852 -0.2982 -0.3888 -0.0034 + 4105TIP3 H166938 2.938 0.943 10.889 -0.3902 1.6662 -3.2677 + 4105TIP3 H266939 2.793 0.902 10.876 -0.5553 2.2365 -3.2667 + 4106TIP3 OH266940 10.017 6.002 10.775 -0.2357 -0.4326 0.5001 + 4106TIP3 H166941 10.057 5.928 10.728 0.7459 1.4776 -1.8462 + 4106TIP3 H266942 9.942 6.027 10.720 0.8110 1.7232 -0.0408 + 4107TIP3 OH266943 6.133 3.730 7.473 0.6342 -0.3364 -0.1163 + 4107TIP3 H166944 6.097 3.682 7.549 -0.2933 2.6026 1.4490 + 4107TIP3 H266945 6.082 3.698 7.399 -0.6587 -1.0517 1.0223 + 4108TIP3 OH266946 9.578 11.544 12.237 0.8042 -0.4010 -0.2251 + 4108TIP3 H166947 9.487 11.572 12.249 0.6118 -0.8835 -0.5544 + 4108TIP3 H266948 9.624 11.622 12.207 0.7073 0.1080 0.8798 + 4109TIP3 OH266949 8.946 7.136 11.489 0.1964 -0.2819 0.2689 + 4109TIP3 H166950 8.877 7.157 11.425 1.3981 -0.1419 -1.0192 + 4109TIP3 H266951 8.992 7.218 11.504 0.6370 -0.5554 0.4369 + 4110TIP3 OH266952 0.484 6.887 13.659 -0.0514 -0.0143 -0.1024 + 4110TIP3 H166953 0.448 6.948 13.595 -0.5362 -0.1175 0.0667 + 4110TIP3 H266954 0.407 6.846 13.699 0.1907 0.8364 1.3140 + 4111TIP3 OH266955 10.248 4.062 7.732 -0.1617 0.0380 0.0218 + 4111TIP3 H166956 10.203 4.144 7.748 -1.3597 -0.6044 0.0322 + 4111TIP3 H266957 10.295 4.076 7.650 -1.3945 0.3043 -0.6459 + 4112TIP3 OH266958 3.670 6.301 11.220 0.4338 0.3058 -0.0326 + 4112TIP3 H166959 3.608 6.238 11.183 0.6775 1.2581 -2.2387 + 4112TIP3 H266960 3.634 6.387 11.197 1.0565 0.9398 1.2798 + 4113TIP3 OH266961 0.309 8.695 12.944 0.3822 0.0287 -0.2616 + 4113TIP3 H166962 0.315 8.668 12.853 -1.4773 1.0219 -0.7324 + 4113TIP3 H266963 0.253 8.628 12.985 -0.0006 0.3692 -0.2195 + 4114TIP3 OH266964 6.431 7.933 11.148 0.0924 0.3953 -0.3419 + 4114TIP3 H166965 6.479 7.942 11.231 0.1810 0.4402 -0.3977 + 4114TIP3 H266966 6.340 7.951 11.171 -0.1094 -1.0098 0.0255 + 4115TIP3 OH266967 9.491 3.741 10.109 -0.2935 -0.1543 0.8080 + 4115TIP3 H166968 9.417 3.755 10.168 -0.1757 -0.3980 1.0122 + 4115TIP3 H266969 9.454 3.753 10.022 -0.6596 -0.6638 0.8886 + 4116TIP3 OH266970 8.207 7.109 13.699 -0.5820 0.0425 0.0550 + 4116TIP3 H166971 8.191 7.056 13.777 0.7117 0.2789 0.5045 + 4116TIP3 H266972 8.120 7.143 13.675 -1.0352 -0.2177 1.2563 + 4117TIP3 OH266973 0.583 6.830 7.594 -0.1892 -0.1690 -0.7427 + 4117TIP3 H166974 0.598 6.922 7.572 1.7737 -0.2926 -0.1119 + 4117TIP3 H266975 0.651 6.782 7.548 -0.2244 -1.1418 0.1665 + 4118TIP3 OH266976 5.813 1.612 14.152 0.2844 0.1218 0.1477 + 4118TIP3 H166977 5.780 1.600 14.241 -0.6628 -0.4478 -0.2608 + 4118TIP3 H266978 5.907 1.627 14.163 0.2412 -0.3005 1.2138 + 4119TIP3 OH266979 3.280 4.632 9.727 -0.3770 0.0800 0.3806 + 4119TIP3 H166980 3.189 4.654 9.747 0.2857 3.2851 0.3398 + 4119TIP3 H266981 3.302 4.687 9.651 1.7460 -0.1992 0.7363 + 4120TIP3 OH266982 9.024 7.911 8.617 0.4338 -0.3581 0.4448 + 4120TIP3 H166983 9.092 7.926 8.683 -1.1364 -0.7457 2.2494 + 4120TIP3 H266984 8.942 7.921 8.665 -0.8077 0.0590 -1.6484 + 4121TIP3 OH266985 1.056 11.310 9.426 0.2945 -0.4418 0.0375 + 4121TIP3 H166986 0.976 11.258 9.417 0.8240 -1.2458 -0.1149 + 4121TIP3 H266987 1.038 11.391 9.377 -0.9373 0.0130 1.1708 + 4122TIP3 OH266988 7.446 4.875 9.304 -0.2862 0.1796 0.1305 + 4122TIP3 H166989 7.508 4.867 9.231 -1.0843 1.0853 -0.6754 + 4122TIP3 H266990 7.500 4.867 9.382 0.8127 0.7206 -0.5542 + 4123TIP3 OH266991 0.363 5.572 10.458 -0.1100 0.1568 -0.5211 + 4123TIP3 H166992 0.433 5.633 10.433 0.2763 0.0565 0.2948 + 4123TIP3 H266993 0.287 5.629 10.474 0.0631 0.3592 -0.4140 + 4124TIP3 OH266994 3.964 8.300 8.523 -0.2802 -0.8987 -0.3456 + 4124TIP3 H166995 4.058 8.300 8.544 -0.2655 2.6446 0.1373 + 4124TIP3 H266996 3.928 8.230 8.577 1.8120 -1.1117 0.9081 + 4125TIP3 OH266997 6.998 8.212 13.907 0.3493 -0.0395 0.5856 + 4125TIP3 H166998 7.003 8.308 13.907 -2.2564 0.2160 -1.3269 + 4125TIP3 H266999 7.067 8.184 13.848 0.7279 0.7000 0.6620 + 4126TIP3 OH267000 8.664 8.538 10.783 0.0123 0.4480 -0.3106 + 4126TIP3 H167001 8.707 8.489 10.713 1.2547 2.8964 -1.3949 + 4126TIP3 H267002 8.677 8.486 10.861 0.3450 -1.4141 -1.5396 + 4127TIP3 OH267003 6.844 11.045 10.914 0.6638 0.2240 0.2512 + 4127TIP3 H167004 6.885 11.115 10.966 1.4822 -0.6909 0.8673 + 4127TIP3 H267005 6.875 11.062 10.825 0.1456 1.1551 0.2311 + 4128TIP3 OH267006 10.717 3.994 8.079 0.0745 -0.3400 -0.0161 + 4128TIP3 H167007 10.782 3.934 8.042 0.8658 -0.0986 0.9196 + 4128TIP3 H267008 10.743 4.081 8.047 1.8248 0.1231 2.3601 + 4129TIP3 OH267009 6.906 9.237 14.543 0.1748 -0.0207 -0.3288 + 4129TIP3 H167010 6.922 9.143 14.543 1.4283 0.1681 0.1367 + 4129TIP3 H267011 6.934 9.266 14.456 1.6987 0.1875 0.2009 + 4130TIP3 OH267012 10.204 6.184 12.097 0.1563 -0.3273 -0.4626 + 4130TIP3 H167013 10.184 6.099 12.136 -1.4632 -0.7560 -2.0737 + 4130TIP3 H267014 10.228 6.239 12.171 -1.5070 -1.4489 0.9910 + 4131TIP3 OH267015 11.453 5.387 10.323 0.3237 0.5368 0.0852 + 4131TIP3 H167016 11.430 5.472 10.284 -0.8111 0.8157 1.3069 + 4131TIP3 H267017 11.519 5.408 10.389 0.6238 0.3570 -0.1564 + 4132TIP3 OH267018 2.237 2.154 14.082 -0.2321 0.3947 -0.2454 + 4132TIP3 H167019 2.301 2.212 14.125 0.2149 1.0505 -1.7064 + 4132TIP3 H267020 2.273 2.141 13.994 -1.1846 -0.7696 -0.4855 + 4133TIP3 OH267021 11.039 2.414 8.984 -0.1311 -0.5213 0.1039 + 4133TIP3 H167022 11.086 2.335 9.009 -0.1157 -0.3570 0.5990 + 4133TIP3 H267023 11.034 2.409 8.889 1.2100 -0.3525 0.0083 + 4134TIP3 OH267024 2.103 1.287 9.586 0.0537 0.3159 -0.6104 + 4134TIP3 H167025 2.120 1.238 9.666 0.2212 0.9820 -0.2224 + 4134TIP3 H267026 2.168 1.358 9.587 0.9293 -0.4156 -1.9927 + 4135TIP3 OH267027 8.910 1.965 8.544 -0.1028 -0.4735 0.0194 + 4135TIP3 H167028 8.985 1.931 8.594 0.4463 -1.4385 -1.3952 + 4135TIP3 H267029 8.949 2.012 8.471 -0.8951 0.1568 -0.0122 + 4136TIP3 OH267030 0.394 0.685 7.942 0.0076 1.1062 -0.0048 + 4136TIP3 H167031 0.388 0.775 7.976 1.1530 0.8620 0.9136 + 4136TIP3 H267032 0.488 0.668 7.937 -0.2027 -0.1002 -0.0281 + 4137TIP3 OH267033 9.073 4.880 9.997 -0.2322 -0.1051 0.1998 + 4137TIP3 H167034 9.026 4.881 9.913 0.0032 -0.5632 0.0610 + 4137TIP3 H267035 9.131 4.956 9.992 2.6297 -2.2003 -1.6995 + 4138TIP3 OH267036 7.398 3.087 12.379 -0.5440 -0.5985 -0.4847 + 4138TIP3 H167037 7.462 3.015 12.373 0.7794 0.0995 2.8765 + 4138TIP3 H267038 7.326 3.051 12.430 1.2649 0.8731 3.5735 + 4139TIP3 OH267039 10.162 11.058 10.580 -0.2279 -0.1650 0.1841 + 4139TIP3 H167040 10.109 11.047 10.501 1.7905 -0.5167 -1.1782 + 4139TIP3 H267041 10.166 10.970 10.619 -0.9878 -0.0465 0.5514 + 4140TIP3 OH267042 9.498 9.319 9.997 -0.6381 0.3816 0.2730 + 4140TIP3 H167043 9.446 9.377 9.940 -1.2880 -0.4383 0.0054 + 4140TIP3 H267044 9.433 9.260 10.036 -0.2319 1.0661 2.0603 + 4141TIP3 OH267045 2.031 2.166 10.130 -0.0645 -0.6429 0.3002 + 4141TIP3 H167046 1.939 2.169 10.104 0.0349 -0.2815 -0.0095 + 4141TIP3 H267047 2.049 2.253 10.166 0.2938 -0.5350 -0.1239 + 4142TIP3 OH267048 11.575 7.267 10.687 0.0345 -0.1609 -0.0828 + 4142TIP3 H167049 11.511 7.218 10.739 0.8115 -2.3347 -1.0567 + 4142TIP3 H267050 11.527 7.293 10.608 -0.1315 -0.1626 0.0180 + 4143TIP3 OH267051 8.829 2.594 8.938 0.7532 0.4583 0.2144 + 4143TIP3 H167052 8.828 2.563 8.847 -0.5510 -4.1612 1.5280 + 4143TIP3 H267053 8.914 2.567 8.971 -0.1304 -1.3249 1.2043 + 4144TIP3 OH267054 10.787 8.338 8.034 -0.1592 -0.7210 0.5158 + 4144TIP3 H167055 10.868 8.311 8.077 0.9092 1.6200 0.1384 + 4144TIP3 H267056 10.786 8.289 7.952 1.2107 -0.3391 0.2454 + 4145TIP3 OH267057 7.864 3.109 10.303 -0.0985 -0.2548 -0.7660 + 4145TIP3 H167058 7.846 3.045 10.372 -2.2120 1.4669 0.3782 + 4145TIP3 H267059 7.941 3.157 10.335 -1.3960 0.9015 0.7287 + 4146TIP3 OH267060 11.464 5.531 9.172 0.1403 -0.1237 -0.1398 + 4146TIP3 H167061 11.390 5.532 9.233 0.7628 2.0439 0.6882 + 4146TIP3 H267062 11.431 5.575 9.094 0.0954 -0.5843 -0.3805 + 4147TIP3 OH267063 9.528 6.462 11.216 0.5866 -0.3543 0.6876 + 4147TIP3 H167064 9.499 6.511 11.293 1.2274 1.8551 -0.3859 + 4147TIP3 H267065 9.623 6.477 11.212 0.3799 0.9119 -1.3263 + 4148TIP3 OH267066 11.024 0.209 13.116 0.2338 0.8290 0.0907 + 4148TIP3 H167067 11.087 0.224 13.186 -0.2622 -0.1649 0.7731 + 4148TIP3 H267068 11.041 0.279 13.053 2.1448 0.4648 0.1452 + 4149TIP3 OH267069 0.093 4.968 8.859 -0.3344 -0.1428 -0.6630 + 4149TIP3 H167070 0.093 4.983 8.954 -3.9678 -2.4213 -0.1028 + 4149TIP3 H267071 0.183 4.946 8.839 0.4843 -0.1160 2.3916 + 4150TIP3 OH267072 9.523 5.920 11.150 -0.1158 0.2464 0.1021 + 4150TIP3 H167073 9.484 5.979 11.214 0.8826 -0.3640 1.3165 + 4150TIP3 H267074 9.532 5.972 11.071 -2.5136 0.6687 0.0546 + 4151TIP3 OH267075 10.884 2.277 15.323 -0.1483 -1.0267 -0.5828 + 4151TIP3 H167076 10.971 2.243 15.347 -1.1970 -2.6592 1.1503 + 4151TIP3 H267077 10.854 2.218 15.254 0.3932 0.0460 -1.7938 + 4152TIP3 OH267078 10.858 2.698 8.822 0.5244 -0.0201 -0.1754 + 4152TIP3 H167079 10.898 2.752 8.754 3.8229 -1.6224 0.3029 + 4152TIP3 H267080 10.840 2.614 8.779 -1.1337 0.2309 -0.0192 + 4153TIP3 OH267081 10.580 5.659 11.665 0.2890 0.1139 0.4195 + 4153TIP3 H167082 10.507 5.639 11.723 -1.6930 -0.0968 -1.9675 + 4153TIP3 H267083 10.657 5.656 11.721 -1.5654 1.1825 3.2792 + 4154TIP3 OH267084 5.015 10.238 9.081 -0.2148 0.3444 0.4477 + 4154TIP3 H167085 5.058 10.195 9.154 -0.2252 0.4188 0.4980 + 4154TIP3 H267086 5.002 10.169 9.016 0.0366 0.3349 0.4077 + 4155TIP3 OH267087 2.942 2.758 10.173 -0.4850 0.6842 0.3032 + 4155TIP3 H167088 2.961 2.800 10.089 0.6346 -0.3712 -0.0034 + 4155TIP3 H267089 3.017 2.780 10.228 -0.0301 -0.5926 0.2394 + 4156TIP3 OH267090 1.789 6.414 9.326 -0.1537 -0.1835 0.5225 + 4156TIP3 H167091 1.825 6.326 9.340 -0.4944 -0.6205 -1.1354 + 4156TIP3 H267092 1.738 6.406 9.246 2.0343 2.1774 -1.2509 + 4157TIP3 OH267093 8.107 11.463 7.649 -0.4383 0.2384 0.1161 + 4157TIP3 H167094 8.184 11.466 7.706 -1.2281 -0.6509 1.2843 + 4157TIP3 H267095 8.033 11.466 7.709 -1.3224 0.6900 -0.9640 + 4158TIP3 OH267096 10.103 0.525 9.628 0.1283 -0.5533 0.1826 + 4158TIP3 H167097 10.140 0.464 9.565 -1.4614 -1.0179 -0.3586 + 4158TIP3 H267098 10.008 0.520 9.614 -0.1455 0.8356 1.2365 + 4159TIP3 OH267099 8.104 9.368 14.239 1.0314 -0.2300 -0.5105 + 4159TIP3 H167100 8.105 9.295 14.302 0.5510 -1.0779 -1.4449 + 4159TIP3 H267101 8.125 9.445 14.290 0.1348 -0.8183 0.7998 + 4160TIP3 OH267102 8.700 11.377 14.405 0.0850 0.5935 -0.0201 + 4160TIP3 H167103 8.764 11.416 14.464 -1.2087 1.4006 0.9162 + 4160TIP3 H267104 8.625 11.437 14.409 -1.0849 -0.8013 -0.3525 + 4161TIP3 OH267105 9.301 10.684 12.909 -0.3746 -0.3830 0.1943 + 4161TIP3 H167106 9.330 10.615 12.969 0.0422 0.2397 0.7159 + 4161TIP3 H267107 9.368 10.752 12.916 0.0682 -0.5773 -1.4993 + 4162TIP3 OH267108 0.641 0.895 11.267 -0.3768 -0.4406 -0.4421 + 4162TIP3 H167109 0.618 0.804 11.285 -2.5394 -0.1478 -1.3237 + 4162TIP3 H267110 0.586 0.919 11.192 -0.9458 2.0004 0.6504 + 4163TIP3 OH267111 1.246 10.962 13.322 0.6666 -0.4911 0.2900 + 4163TIP3 H167112 1.202 10.999 13.398 1.3216 0.5404 0.1815 + 4163TIP3 H267113 1.215 11.015 13.248 2.5325 0.6557 0.2896 + 4164TIP3 OH267114 5.459 4.698 8.080 0.2945 -0.6459 -0.0843 + 4164TIP3 H167115 5.374 4.717 8.040 0.9208 0.9115 -0.7478 + 4164TIP3 H267116 5.491 4.622 8.032 -0.6821 -1.2252 0.1430 + 4165TIP3 OH267117 5.814 1.386 9.862 -0.0713 0.1620 -0.2765 + 4165TIP3 H167118 5.874 1.440 9.811 -1.0018 1.6230 0.1295 + 4165TIP3 H267119 5.726 1.414 9.834 -0.6211 -2.0664 -1.0200 + 4166TIP3 OH267120 5.643 6.947 12.159 -1.0550 0.2125 -0.4543 + 4166TIP3 H167121 5.681 7.019 12.108 -0.7435 1.8071 1.8529 + 4166TIP3 H267122 5.558 6.931 12.119 -0.7339 1.2310 -1.6094 + 4167TIP3 OH267123 9.544 5.615 10.427 0.3853 -0.3164 -0.4366 + 4167TIP3 H167124 9.513 5.704 10.442 0.1782 -0.4526 -0.0381 + 4167TIP3 H267125 9.479 5.559 10.469 1.1827 -0.6028 0.4611 + 4168TIP3 OH267126 10.647 6.201 10.014 -0.2449 -0.1806 -0.4504 + 4168TIP3 H167127 10.720 6.255 10.046 0.5608 -1.1240 -0.6476 + 4168TIP3 H267128 10.574 6.222 10.072 0.5945 -0.2877 0.6795 + 4169TIP3 OH267129 5.927 0.342 13.337 0.4188 0.2634 -0.1260 + 4169TIP3 H167130 5.970 0.271 13.383 2.2458 1.2540 -0.1833 + 4169TIP3 H267131 5.862 0.376 13.398 0.9610 -0.1355 0.6785 + 4170TIP3 OH267132 -0.031 1.573 13.189 0.0526 -0.2435 0.0471 + 4170TIP3 H167133 0.017 1.640 13.141 0.1013 0.8592 1.5773 + 4170TIP3 H267134 0.035 1.527 13.240 -0.0294 -1.2405 -0.7275 + 4171TIP3 OH267135 4.180 5.446 8.516 -0.3146 0.1351 -0.0100 + 4171TIP3 H167136 4.200 5.516 8.579 0.5505 -0.5522 0.4962 + 4171TIP3 H267137 4.253 5.385 8.524 -1.2744 -1.0578 -0.1364 + 4172TIP3 OH267138 1.836 1.175 11.102 -0.4863 -0.4147 0.3640 + 4172TIP3 H167139 1.917 1.128 11.085 -0.1621 0.1187 0.3991 + 4172TIP3 H267140 1.769 1.127 11.054 -0.0682 -0.5811 -0.0563 + 4173TIP3 OH267141 8.680 4.044 9.879 -0.0891 0.5243 -0.3570 + 4173TIP3 H167142 8.639 3.992 9.948 -1.7767 1.7352 -0.3780 + 4173TIP3 H267143 8.665 3.994 9.799 -1.4552 0.8724 -0.3407 + 4174TIP3 OH267144 8.967 5.724 10.445 -0.0255 0.1773 -0.1673 + 4174TIP3 H167145 9.001 5.796 10.393 -0.3638 -0.1966 -0.9299 + 4174TIP3 H267146 9.006 5.735 10.532 1.4405 0.1667 -0.8054 + 4175TIP3 OH267147 6.450 3.153 10.366 0.1447 0.4350 0.0311 + 4175TIP3 H167148 6.383 3.221 10.364 0.4107 0.6792 -0.9764 + 4175TIP3 H267149 6.532 3.200 10.354 0.4513 0.0691 0.6292 + 4176TIP3 OH267150 9.541 7.550 8.073 0.1095 -0.6234 -0.6027 + 4176TIP3 H167151 9.554 7.585 7.985 2.5904 0.2179 0.0168 + 4176TIP3 H267152 9.587 7.466 8.072 -0.2081 -0.8069 -0.2163 + 4177TIP3 OH267153 3.009 6.086 9.819 0.0750 0.2283 -0.0177 + 4177TIP3 H167154 3.024 5.993 9.806 -0.2372 -0.1814 2.1913 + 4177TIP3 H267155 2.943 6.109 9.754 1.3268 -0.6835 -1.6846 + 4178TIP3 OH267156 9.719 4.447 9.623 -0.4030 -0.2748 0.6206 + 4178TIP3 H167157 9.692 4.373 9.678 0.9442 -0.7207 0.7181 + 4178TIP3 H267158 9.637 4.486 9.593 -1.1425 -1.6514 0.7865 + 4179TIP3 OH267159 6.703 0.318 7.051 1.0038 0.0495 0.7156 + 4179TIP3 H167160 6.625 0.371 7.035 0.8361 -0.5747 -0.6717 + 4179TIP3 H267161 6.763 0.342 6.981 1.1663 -1.1416 0.4259 + 4180TIP3 OH267162 3.917 0.402 8.476 1.0453 0.0799 -0.5470 + 4180TIP3 H167163 3.957 0.483 8.444 1.1396 0.5546 0.6846 + 4180TIP3 H267164 3.836 0.430 8.518 1.8488 -0.2189 1.3050 + 4181TIP3 OH267165 9.817 6.436 12.960 -0.0268 0.3063 -0.2577 + 4181TIP3 H167166 9.834 6.482 12.877 -1.2594 0.8583 -0.2219 + 4181TIP3 H267167 9.773 6.501 13.015 -0.2313 -0.4007 0.4289 + 4182TIP3 OH267168 9.077 5.222 8.777 -0.4785 0.1060 0.3367 + 4182TIP3 H167169 9.043 5.252 8.693 0.1963 0.0941 0.0538 + 4182TIP3 H267170 9.110 5.301 8.819 -1.5172 0.2414 0.9382 + 4183TIP3 OH267171 6.759 8.930 12.550 0.0000 0.2999 0.0458 + 4183TIP3 H167172 6.832 8.880 12.512 1.1931 0.8600 1.5037 + 4183TIP3 H267173 6.794 9.018 12.562 -0.5883 0.3573 1.6038 + 4184TIP3 OH267174 6.834 5.682 11.204 -0.5400 -0.1898 -0.3766 + 4184TIP3 H167175 6.765 5.747 11.201 -1.3384 -1.0250 -0.7161 + 4184TIP3 H267176 6.913 5.731 11.229 -0.9777 1.0057 -1.2593 + 4185TIP3 OH267177 10.537 8.373 8.960 -0.3592 0.8835 0.4977 + 4185TIP3 H167178 10.468 8.387 9.025 0.4664 -0.6980 1.7905 + 4185TIP3 H267179 10.582 8.457 8.954 0.0792 0.8527 2.6433 + 4186TIP3 OH267180 10.734 6.758 10.588 -0.4001 -0.4825 -0.0919 + 4186TIP3 H167181 10.743 6.792 10.677 0.3980 -2.2020 0.5202 + 4186TIP3 H267182 10.670 6.816 10.546 1.0850 1.8988 0.7781 + 4187TIP3 OH267183 8.586 5.146 7.788 -0.2997 0.6898 0.0828 + 4187TIP3 H167184 8.491 5.147 7.777 -0.3882 -0.8742 0.4540 + 4187TIP3 H267185 8.621 5.170 7.702 -1.0109 2.3440 0.2212 + 4188TIP3 OH267186 7.019 0.997 11.412 0.1116 0.6272 -0.0323 + 4188TIP3 H167187 7.108 0.960 11.413 -0.0370 0.2424 1.5815 + 4188TIP3 H267188 6.965 0.930 11.452 -0.8526 1.0621 -0.5834 + 4189TIP3 OH267189 4.847 9.459 10.471 0.4589 0.1956 -0.2164 + 4189TIP3 H167190 4.889 9.541 10.497 -1.0835 0.6675 0.9306 + 4189TIP3 H267191 4.829 9.413 10.553 -0.0040 -0.6109 -0.7519 + 4190TIP3 OH267192 11.030 3.466 7.941 -0.2460 -0.3744 -0.0354 + 4190TIP3 H167193 11.054 3.491 8.030 -0.9117 -1.8340 0.6021 + 4190TIP3 H267194 11.100 3.407 7.912 1.8191 2.6840 -1.8818 + 4191TIP3 OH267195 7.796 2.529 12.747 -0.4850 0.2700 0.1508 + 4191TIP3 H167196 7.732 2.556 12.681 -0.6122 -1.9832 -0.7407 + 4191TIP3 H267197 7.783 2.434 12.755 -1.4030 0.5324 4.4154 + 4192TIP3 OH267198 0.103 0.527 12.338 0.2259 0.4197 0.4285 + 4192TIP3 H167199 0.138 0.592 12.277 1.2181 -0.0536 0.4725 + 4192TIP3 H267200 0.009 0.523 12.318 0.6800 -0.4361 -1.7396 + 4193TIP3 OH267201 8.797 0.928 10.937 0.0791 -0.0010 0.2740 + 4193TIP3 H167202 8.761 1.010 10.972 -0.2398 0.1914 -0.4836 + 4193TIP3 H267203 8.722 0.868 10.937 0.0731 0.0029 -0.0652 + 4194TIP3 OH267204 9.858 6.326 10.099 0.2072 -0.1546 0.3195 + 4194TIP3 H167205 9.857 6.310 10.193 -0.4597 -0.4717 0.2627 + 4194TIP3 H267206 9.933 6.275 10.067 -0.1184 -0.7859 0.5536 + 4195TIP3 OH267207 3.798 8.624 10.291 0.3330 0.2793 -0.1981 + 4195TIP3 H167208 3.835 8.707 10.318 0.2629 0.7822 -1.5453 + 4195TIP3 H267209 3.783 8.575 10.372 -0.4190 1.9108 0.6846 + 4196TIP3 OH267210 10.642 4.319 11.358 -0.3206 0.7134 -0.2112 + 4196TIP3 H167211 10.640 4.223 11.367 2.9063 0.6183 0.6976 + 4196TIP3 H267212 10.640 4.334 11.263 1.6572 -0.4526 -0.4923 + 4197TIP3 OH267213 1.380 4.983 14.034 0.5245 0.1936 0.0487 + 4197TIP3 H167214 1.460 4.947 14.072 -0.3063 -0.5697 1.1236 + 4197TIP3 H267215 1.371 5.070 14.072 1.1502 0.5366 -0.5542 + 4198TIP3 OH267216 4.052 9.763 8.969 0.2490 0.1887 -0.4085 + 4198TIP3 H167217 4.110 9.736 8.898 -0.2972 -1.2979 -0.3136 + 4198TIP3 H267218 4.058 9.692 9.033 0.0637 1.0980 0.6462 + 4199TIP3 OH267219 10.401 0.590 10.791 0.0105 0.2348 -0.7856 + 4199TIP3 H167220 10.352 0.529 10.847 0.1692 -0.9194 -1.8827 + 4199TIP3 H267221 10.470 0.537 10.752 2.1161 1.7999 0.6171 + 4200TIP3 OH267222 1.594 5.286 11.135 -0.0207 -0.7397 0.0570 + 4200TIP3 H167223 1.569 5.228 11.063 1.6983 -2.9153 1.0692 + 4200TIP3 H267224 1.546 5.252 11.210 -0.0827 0.0594 0.3786 + 4201TIP3 OH267225 4.912 6.739 14.839 0.0852 -0.4198 0.3739 + 4201TIP3 H167226 4.948 6.777 14.758 -1.1112 -0.7920 -0.3562 + 4201TIP3 H267227 4.818 6.732 14.823 -0.0494 -1.3581 1.4511 + 4202TIP3 OH267228 8.791 2.163 13.194 -0.0283 0.2709 0.4944 + 4202TIP3 H167229 8.726 2.134 13.129 -0.5738 -1.0064 1.5903 + 4202TIP3 H267230 8.742 2.224 13.250 -0.0898 -0.1247 0.8742 + 4203TIP3 OH267231 1.637 6.971 10.274 -0.0914 -0.0016 0.0094 + 4203TIP3 H167232 1.583 7.045 10.246 0.3568 0.3028 -0.0774 + 4203TIP3 H267233 1.637 6.912 10.199 0.3244 0.3637 -0.2860 + 4204TIP3 OH267234 7.332 2.682 12.489 0.4646 -0.0736 0.2983 + 4204TIP3 H167235 7.245 2.658 12.522 -1.8041 1.5047 -3.7915 + 4204TIP3 H267236 7.345 2.772 12.519 -0.2551 0.3578 -0.6402 + 4205TIP3 OH267237 2.614 10.265 11.775 0.6030 -0.0852 0.0363 + 4205TIP3 H167238 2.577 10.295 11.692 2.8092 0.6205 -0.7714 + 4205TIP3 H267239 2.677 10.333 11.799 -1.3240 0.7277 3.3664 + 4206TIP3 OH267240 11.280 2.375 12.218 -0.1348 -0.6333 0.3319 + 4206TIP3 H167241 11.195 2.385 12.175 0.0687 1.4431 0.2790 + 4206TIP3 H267242 11.262 2.322 12.296 -1.9849 1.5527 1.5103 + 4207TIP3 OH267243 9.016 8.149 10.294 -0.2011 -0.1860 -0.1572 + 4207TIP3 H167244 8.961 8.134 10.217 1.2207 -0.8068 -1.0728 + 4207TIP3 H267245 9.025 8.063 10.334 -0.1261 -0.0336 0.1524 + 4208TIP3 OH267246 2.393 4.075 13.112 0.4347 0.1505 -0.1215 + 4208TIP3 H167247 2.369 4.040 13.198 -0.1579 1.4870 0.2866 + 4208TIP3 H267248 2.471 4.026 13.087 -0.7980 -2.0326 0.0299 + 4209TIP3 OH267249 6.119 1.852 10.843 -0.4111 0.1697 -0.3607 + 4209TIP3 H167250 6.113 1.914 10.771 -0.5540 -0.6901 -1.1090 + 4209TIP3 H267251 6.191 1.794 10.819 0.3973 0.6480 0.8181 + 4210TIP3 OH267252 -0.031 3.517 12.199 0.0921 -0.3404 0.0714 + 4210TIP3 H167253 0.046 3.547 12.247 0.7469 2.6964 -2.5036 + 4210TIP3 H267254 0.004 3.464 12.127 -0.5507 -1.5906 0.6432 + 4211TIP3 OH267255 6.637 3.615 10.177 0.2686 -0.2157 0.1133 + 4211TIP3 H167256 6.698 3.542 10.168 1.6317 1.0185 -1.2199 + 4211TIP3 H267257 6.648 3.666 10.097 -3.2952 -0.4534 -0.7091 + 4212TIP3 OH267258 5.850 3.304 12.780 -0.5519 -0.3140 0.3384 + 4212TIP3 H167259 5.789 3.340 12.715 0.5046 -0.5711 -0.8322 + 4212TIP3 H267260 5.856 3.211 12.758 1.7327 0.0535 -0.8234 + 4213TIP3 OH267261 4.829 2.169 12.118 0.7932 0.2950 -0.4575 + 4213TIP3 H167262 4.826 2.075 12.139 1.1614 0.1209 -1.1521 + 4213TIP3 H267263 4.915 2.198 12.150 0.6816 0.3937 -0.2490 + 4214TIP3 OH267264 8.264 5.151 8.879 0.3060 0.4503 0.4589 + 4214TIP3 H167265 8.356 5.145 8.853 0.3064 1.3347 0.2129 + 4214TIP3 H267266 8.215 5.144 8.798 0.1412 -0.2844 0.6197 + 4215TIP3 OH267267 9.113 1.147 10.588 -0.3458 -0.0103 0.2686 + 4215TIP3 H167268 9.174 1.074 10.598 -0.8775 -0.6154 -0.7798 + 4215TIP3 H267269 9.029 1.112 10.617 -1.0526 -0.5233 -2.1874 + 4216TIP3 OH267270 1.155 1.482 8.948 0.9905 -0.4807 -0.1913 + 4216TIP3 H167271 1.091 1.552 8.938 -0.2691 -0.9839 2.9874 + 4216TIP3 H267272 1.233 1.525 8.984 0.2280 -0.6293 1.7305 + 4217TIP3 OH267273 1.051 4.063 14.058 -0.2256 0.2205 0.5389 + 4217TIP3 H167274 1.115 3.993 14.044 -0.8441 -0.6294 1.7760 + 4217TIP3 H267275 1.084 4.136 14.005 1.6391 -0.2685 0.9338 + 4218TIP3 OH267276 9.368 1.130 14.269 0.4385 -0.0522 0.2998 + 4218TIP3 H167277 9.395 1.158 14.181 -0.3554 0.7023 0.2916 + 4218TIP3 H267278 9.451 1.113 14.314 0.8575 -1.9874 -1.0574 + 4219TIP3 OH267279 6.126 0.740 14.695 0.1292 -0.3008 0.2949 + 4219TIP3 H167280 6.092 0.747 14.606 -1.1642 0.9508 0.8563 + 4219TIP3 H267281 6.197 0.804 14.699 -1.9411 2.1008 1.0514 + 4220TIP3 OH267282 2.948 1.925 13.476 -0.1006 -0.4801 -0.0681 + 4220TIP3 H167283 3.010 1.901 13.544 0.3016 -1.8551 -0.8725 + 4220TIP3 H267284 2.931 1.843 13.429 -0.5800 0.3668 -1.4376 + 4221TIP3 OH267285 6.574 1.377 13.732 0.0415 -0.2162 0.0175 + 4221TIP3 H167286 6.652 1.351 13.683 -0.9350 -2.2641 -0.5650 + 4221TIP3 H267287 6.523 1.429 13.670 1.0829 1.4976 0.5349 + 4222TIP3 OH267288 4.128 4.011 8.685 0.2697 0.1532 0.1200 + 4222TIP3 H167289 4.085 4.026 8.601 -0.4073 -0.2365 0.3882 + 4222TIP3 H267290 4.089 3.930 8.718 2.7542 -1.4303 -0.5961 + 4223TIP3 OH267291 1.013 4.285 7.572 0.0413 0.9527 -0.2450 + 4223TIP3 H167292 1.075 4.349 7.539 -0.2243 0.9430 -0.7721 + 4223TIP3 H267293 0.933 4.301 7.522 0.1231 -0.1139 -0.7369 + 4224TIP3 OH267294 7.400 5.518 8.337 0.0329 0.0412 -0.0491 + 4224TIP3 H167295 7.322 5.463 8.336 -0.0464 0.0800 1.7621 + 4224TIP3 H267296 7.401 5.560 8.251 -3.0344 1.5242 0.5149 + 4225TIP3 OH267297 2.690 10.225 9.137 -0.0990 0.3068 -0.3596 + 4225TIP3 H167298 2.659 10.315 9.124 -0.2959 0.3858 0.5413 + 4225TIP3 H267299 2.767 10.217 9.082 0.5713 1.3932 0.3783 + 4226TIP3 OH267300 0.718 10.838 14.756 -0.4199 -1.0650 0.0313 + 4226TIP3 H167301 0.636 10.844 14.804 -0.7235 0.6894 -0.6428 + 4226TIP3 H267302 0.786 10.835 14.823 -1.0093 -3.4020 0.6278 + 4227TIP3 OH267303 4.174 3.711 10.165 0.1173 -0.1090 0.5622 + 4227TIP3 H167304 4.263 3.728 10.195 0.7619 -0.2329 -1.1552 + 4227TIP3 H267305 4.136 3.798 10.154 1.1216 0.1246 -1.6711 + 4228TIP3 OH267306 2.777 1.120 8.004 -0.5760 0.2138 0.0860 + 4228TIP3 H167307 2.790 1.091 7.914 0.1895 0.4901 0.1014 + 4228TIP3 H267308 2.743 1.209 7.996 -2.2640 -0.4088 0.0517 + 4229TIP3 OH267309 5.915 5.146 13.676 -0.2686 0.0461 0.0081 + 4229TIP3 H167310 5.911 5.078 13.743 1.5017 -1.1594 -1.0213 + 4229TIP3 H267311 5.873 5.222 13.716 1.2906 -0.4034 2.7439 + 4230TIP3 OH267312 9.157 8.738 10.038 0.0808 0.0196 -0.0096 + 4230TIP3 H167313 9.214 8.813 10.051 -1.0274 1.3126 -2.1093 + 4230TIP3 H267314 9.100 8.738 10.115 -0.7869 2.2023 -0.5735 + 4231TIP3 OH267315 6.570 6.779 10.733 -0.1677 -0.0303 0.1100 + 4231TIP3 H167316 6.583 6.728 10.813 1.0244 0.5868 0.3250 + 4231TIP3 H267317 6.652 6.770 10.685 1.2516 3.9740 1.4758 + 4232TIP3 OH267318 5.154 1.893 9.289 -0.2782 0.3614 0.3267 + 4232TIP3 H167319 5.070 1.856 9.262 0.3996 -1.8697 1.0124 + 4232TIP3 H267320 5.187 1.831 9.354 1.5565 1.5931 0.6389 + 4233TIP3 OH267321 5.627 7.794 11.217 -0.3298 -0.1395 0.1660 + 4233TIP3 H167322 5.594 7.804 11.306 -0.0649 -1.0142 0.3709 + 4233TIP3 H267323 5.688 7.720 11.222 -1.6151 -1.3500 -1.0858 + 4234TIP3 OH267324 2.599 7.662 14.163 -0.5051 -0.4759 0.0826 + 4234TIP3 H167325 2.666 7.647 14.230 0.7698 -1.3467 -1.3073 + 4234TIP3 H267326 2.636 7.623 14.083 -2.1240 0.1816 -1.0460 + 4235TIP3 OH267327 9.741 11.414 13.883 -0.1070 0.0078 0.5617 + 4235TIP3 H167328 9.821 11.466 13.896 -1.3695 2.1629 0.0606 + 4235TIP3 H267329 9.772 11.335 13.837 1.4423 1.9568 -1.9972 + 4236TIP3 OH267330 5.815 1.939 10.616 -0.0322 -0.2618 0.4705 + 4236TIP3 H167331 5.772 2.020 10.587 2.7328 1.0205 -0.4164 + 4236TIP3 H267332 5.838 1.955 10.707 1.8636 0.6696 -0.1189 + 4237TIP3 OH267333 4.254 10.718 13.426 -0.1607 -0.0294 -0.3083 + 4237TIP3 H167334 4.182 10.782 13.418 -1.2152 -1.2217 -0.6109 + 4237TIP3 H267335 4.307 10.732 13.348 -2.4746 -1.9956 -2.3872 + 4238TIP3 OH267336 5.185 7.787 10.400 0.3245 0.5945 0.0710 + 4238TIP3 H167337 5.272 7.760 10.430 -0.2818 0.8848 2.2647 + 4238TIP3 H267338 5.166 7.866 10.450 -0.5866 1.4609 -1.5596 + 4239TIP3 OH267339 4.165 3.501 14.995 -0.3985 0.1532 -0.6349 + 4239TIP3 H167340 4.108 3.425 14.986 -3.0178 1.8668 0.2447 + 4239TIP3 H267341 4.141 3.558 14.921 0.2608 0.8698 -0.3133 + 4240TIP3 OH267342 10.544 6.520 15.215 -0.0997 -0.2673 -0.2216 + 4240TIP3 H167343 10.577 6.530 15.126 0.0734 -2.0665 -0.4066 + 4240TIP3 H267344 10.609 6.562 15.270 -1.5636 3.4660 -1.0149 + 4241TIP3 OH267345 9.870 11.067 10.869 -0.0036 0.1426 -0.3412 + 4241TIP3 H167346 9.925 11.003 10.913 0.3756 -0.1666 -1.2300 + 4241TIP3 H267347 9.886 11.052 10.776 -1.8827 -0.2228 -0.6512 + 4242TIP3 OH267348 4.918 8.412 8.109 0.0381 -0.1658 0.1142 + 4242TIP3 H167349 4.969 8.341 8.149 1.3150 1.1259 0.8913 + 4242TIP3 H267350 4.911 8.478 8.179 -0.5463 0.7614 -0.7928 + 4243TIP3 OH267351 4.969 1.890 10.696 -0.0400 -0.0248 -0.1935 + 4243TIP3 H167352 4.899 1.919 10.755 -0.6569 -0.4761 -0.6908 + 4243TIP3 H267353 4.973 1.795 10.708 1.5185 0.1398 0.9343 + 4244TIP3 OH267354 1.058 0.961 7.965 0.8262 0.3267 -0.2497 + 4244TIP3 H167355 1.062 0.868 7.945 1.5553 0.5179 -1.0834 + 4244TIP3 H267356 1.141 0.981 8.008 0.7348 0.6142 -0.2027 + 4245TIP3 OH267357 3.029 2.822 12.031 -0.2529 0.8381 -0.5242 + 4245TIP3 H167358 3.114 2.859 12.010 0.0647 0.9562 0.8561 + 4245TIP3 H267359 2.974 2.898 12.049 -0.3575 0.7276 -0.3767 + 4246TIP3 OH267360 11.002 2.220 7.714 0.5748 0.1096 0.5040 + 4246TIP3 H167361 10.912 2.248 7.698 0.4699 0.2697 1.3603 + 4246TIP3 H267362 10.993 2.137 7.762 0.8873 -0.6809 -0.7337 + 4247TIP3 OH267363 2.142 8.416 8.592 0.1659 -0.2072 -0.1185 + 4247TIP3 H167364 2.186 8.362 8.526 -0.6612 0.1722 -1.0020 + 4247TIP3 H267365 2.093 8.353 8.645 0.4250 -0.4641 -0.1786 + 4248TIP3 OH267366 6.600 9.591 13.574 -0.4633 -0.7725 -0.1205 + 4248TIP3 H167367 6.578 9.579 13.481 1.1423 -1.1933 -0.4669 + 4248TIP3 H267368 6.621 9.685 13.581 2.1899 -1.2240 -0.8663 + 4249TIP3 OH267369 6.148 7.045 10.026 -0.5051 0.1531 0.3060 + 4249TIP3 H167370 6.161 6.950 10.022 -0.3665 0.2045 -2.5490 + 4249TIP3 H267371 6.233 7.082 10.003 -0.9045 0.9231 0.0435 + 4250TIP3 OH267372 9.529 6.721 13.798 0.0064 0.0418 -0.6216 + 4250TIP3 H167373 9.558 6.737 13.888 0.9513 0.4886 -0.9932 + 4250TIP3 H267374 9.563 6.796 13.749 1.0842 -1.1043 -1.6858 + 4251TIP3 OH267375 5.258 8.890 14.239 0.0371 0.3877 0.1702 + 4251TIP3 H167376 5.283 8.868 14.149 -0.5081 -1.1876 0.3705 + 4251TIP3 H267377 5.227 8.807 14.276 -2.0595 1.4743 1.0496 + 4252TIP3 OH267378 5.119 3.142 7.872 -0.0337 -0.1333 0.3092 + 4252TIP3 H167379 5.029 3.157 7.843 0.2307 0.0230 -0.4385 + 4252TIP3 H267380 5.169 3.211 7.829 0.6761 -1.1082 -0.4583 + 4253TIP3 OH267381 8.412 1.712 10.442 -0.0230 -0.1220 0.0107 + 4253TIP3 H167382 8.499 1.676 10.423 0.3482 1.0632 -0.6708 + 4253TIP3 H267383 8.358 1.682 10.369 -0.2112 -0.8966 0.4574 + 4254TIP3 OH267384 11.169 11.397 10.313 0.5588 -0.6435 0.4515 + 4254TIP3 H167385 11.255 11.358 10.295 1.8126 1.0261 2.3994 + 4254TIP3 H267386 11.162 11.469 10.251 1.7469 0.7718 1.8859 + 4255TIP3 OH267387 4.887 4.903 11.180 -0.3017 0.2442 -0.1109 + 4255TIP3 H167388 4.956 4.967 11.168 1.0189 -1.1350 -0.2659 + 4255TIP3 H267389 4.807 4.947 11.151 0.0635 2.6952 2.2740 + 4256TIP3 OH267390 7.997 8.398 9.323 0.1804 0.2449 0.1145 + 4256TIP3 H167391 7.969 8.380 9.412 -0.4141 -2.5139 -0.5268 + 4256TIP3 H267392 7.964 8.486 9.305 -0.3902 0.5398 2.3089 + 4257TIP3 OH267393 6.802 4.086 10.409 0.5070 0.1610 0.5393 + 4257TIP3 H167394 6.897 4.086 10.401 0.4605 3.0956 -1.4146 + 4257TIP3 H267395 6.774 4.008 10.362 1.8919 0.1273 -0.2800 + 4258TIP3 OH267396 10.410 4.992 12.604 -0.1803 -0.0437 0.4502 + 4258TIP3 H167397 10.379 4.933 12.535 1.5662 -1.2686 0.6609 + 4258TIP3 H267398 10.464 5.056 12.558 0.6932 -0.6512 0.5995 + 4259TIP3 OH267399 5.866 1.036 7.468 -0.1834 -0.2634 -0.5795 + 4259TIP3 H167400 5.846 1.118 7.422 0.2657 0.1237 -0.0910 + 4259TIP3 H267401 5.782 0.990 7.472 -0.4059 0.0948 -1.0069 + 4260TIP3 OH267402 3.105 2.040 11.591 -0.4388 -0.1463 -0.8500 + 4260TIP3 H167403 3.181 2.094 11.572 0.3140 -1.0764 -0.5259 + 4260TIP3 H267404 3.133 1.950 11.572 -1.4739 -0.4995 -0.8041 + 4261TIP3 OH267405 10.908 3.127 8.554 1.0405 0.0184 -0.3584 + 4261TIP3 H167406 10.904 3.104 8.462 0.3974 -0.7614 -0.1433 + 4261TIP3 H267407 10.859 3.209 8.560 -0.5778 -0.9184 -0.4177 + 4262TIP3 OH267408 4.520 2.828 10.487 0.0754 -0.1092 -0.3875 + 4262TIP3 H167409 4.425 2.816 10.481 -0.0350 0.4525 0.0812 + 4262TIP3 H267410 4.531 2.897 10.553 0.8046 -0.0911 -0.5186 + 4263TIP3 OH267411 7.143 11.575 11.965 0.3542 0.9955 -0.0720 + 4263TIP3 H167412 7.211 11.514 11.995 -0.1456 -0.5429 -1.8140 + 4263TIP3 H267413 7.169 11.597 11.875 -0.5589 1.7363 -0.1674 + 4264TIP3 OH267414 7.781 4.739 8.379 -0.2553 -0.3946 -0.5749 + 4264TIP3 H167415 7.747 4.826 8.397 -1.0480 -0.7758 -0.2148 + 4264TIP3 H267416 7.799 4.740 8.285 -3.2733 -0.8312 -1.2639 + 4265TIP3 OH267417 2.625 3.973 9.782 -0.3587 -0.0045 0.4359 + 4265TIP3 H167418 2.633 4.036 9.854 0.7486 -0.2942 0.5851 + 4265TIP3 H267419 2.687 3.904 9.804 -0.0000 -0.1012 -0.8011 + 4266TIP3 OH267420 3.196 5.173 11.528 0.1050 -0.4789 -0.0458 + 4266TIP3 H167421 3.193 5.225 11.447 0.6541 -0.8455 -0.3105 + 4266TIP3 H267422 3.170 5.234 11.597 0.8961 0.1989 -0.3265 + 4267TIP3 OH267423 4.581 7.338 14.659 0.1005 -0.8524 0.2728 + 4267TIP3 H167424 4.518 7.282 14.614 -0.7292 -0.0884 0.4623 + 4267TIP3 H267425 4.573 7.315 14.751 -1.7380 0.9665 0.6279 + 4268TIP3 OH267426 5.581 6.889 11.004 0.1841 0.3426 0.0949 + 4268TIP3 H167427 5.564 6.944 10.928 -3.4524 1.1430 1.2553 + 4268TIP3 H267428 5.581 6.950 11.078 -1.0789 -0.8436 1.1309 + 4269TIP3 OH267429 8.988 9.773 12.551 0.2319 0.5355 0.4775 + 4269TIP3 H167430 9.001 9.728 12.468 -0.2561 -0.2847 0.8334 + 4269TIP3 H267431 9.045 9.850 12.546 -0.5029 1.0116 -0.9917 + 4270TIP3 OH267432 9.064 1.858 7.458 0.2543 0.6731 1.0112 + 4270TIP3 H167433 8.983 1.884 7.414 0.4308 1.0456 0.8973 + 4270TIP3 H267434 9.124 1.834 7.387 0.4895 1.1299 1.0469 + 4271TIP3 OH267435 0.306 8.666 12.320 -0.2113 0.4083 -0.1440 + 4271TIP3 H167436 0.390 8.689 12.361 -0.9978 -0.9602 2.5061 + 4271TIP3 H267437 0.307 8.711 12.236 2.2039 2.2765 0.7601 + 4272TIP3 OH267438 7.414 1.793 9.723 -0.4687 0.4373 -0.3049 + 4272TIP3 H167439 7.413 1.738 9.801 0.5479 1.3620 0.3943 + 4272TIP3 H267440 7.507 1.806 9.705 -0.6875 1.6840 -0.6122 + 4273TIP3 OH267441 10.712 4.586 13.883 -0.4767 0.0663 0.0603 + 4273TIP3 H167442 10.649 4.595 13.954 -0.8025 0.1301 -0.2317 + 4273TIP3 H267443 10.786 4.641 13.908 -1.2928 1.4474 -0.4313 + 4274TIP3 OH267444 0.760 3.875 8.808 -0.1116 0.2005 0.3817 + 4274TIP3 H167445 0.724 3.956 8.845 1.5270 1.1041 0.0645 + 4274TIP3 H267446 0.831 3.851 8.867 -2.1738 -2.5236 1.9792 + 4275TIP3 OH267447 9.842 2.255 8.913 0.5291 1.1837 -0.3770 + 4275TIP3 H167448 9.932 2.288 8.905 1.4321 -0.8913 0.5220 + 4275TIP3 H267449 9.790 2.316 8.860 2.6194 1.8086 -1.8781 + 4276TIP3 OH267450 4.892 11.468 12.283 0.4803 0.2391 -0.0332 + 4276TIP3 H167451 4.951 11.393 12.291 -0.9921 -1.0555 -0.6893 + 4276TIP3 H267452 4.829 11.456 12.354 -0.8062 -0.1629 -1.1974 + 4277TIP3 OH267453 6.402 3.660 13.580 -0.3100 -0.1302 0.0799 + 4277TIP3 H167454 6.372 3.730 13.523 0.6058 0.8743 0.8000 + 4277TIP3 H267455 6.383 3.691 13.669 -0.5256 -1.1052 0.3928 + 4278TIP3 OH267456 1.945 4.336 7.869 0.1517 0.0044 -0.2195 + 4278TIP3 H167457 1.966 4.243 7.857 0.9261 -0.0275 1.1637 + 4278TIP3 H267458 1.949 4.373 7.782 1.3254 -0.9733 -0.6055 + 4279TIP3 OH267459 1.428 4.617 12.411 0.0847 0.5494 -0.3445 + 4279TIP3 H167460 1.490 4.666 12.466 0.8214 -0.4110 -0.3081 + 4279TIP3 H267461 1.481 4.550 12.369 -1.1099 -1.0028 0.5404 + 4280TIP3 OH267462 3.053 10.905 8.944 -0.3374 0.1812 -0.5382 + 4280TIP3 H167463 3.134 10.883 8.989 0.0965 -0.6405 -1.6717 + 4280TIP3 H267464 3.037 10.997 8.967 0.7965 0.2868 -0.1105 + 4281TIP3 OH267465 0.411 8.653 8.528 0.2532 -0.1845 0.0022 + 4281TIP3 H167466 0.423 8.570 8.574 -0.2444 0.5351 1.5030 + 4281TIP3 H267467 0.496 8.670 8.488 1.4055 0.1199 2.3616 + 4282TIP3 OH267468 2.186 5.354 10.341 -0.4574 -0.1828 0.2652 + 4282TIP3 H167469 2.158 5.320 10.255 0.1438 -0.6522 0.2446 + 4282TIP3 H267470 2.122 5.421 10.363 -1.0891 -0.6368 -0.1769 + 4283TIP3 OH267471 0.788 6.785 9.643 -0.1737 0.9307 0.3466 + 4283TIP3 H167472 0.848 6.720 9.679 -0.4384 0.1688 -0.5523 + 4283TIP3 H267473 0.732 6.736 9.583 -0.1318 2.0400 -0.6583 + 4284TIP3 OH267474 10.578 2.769 13.028 0.2132 -0.5978 0.3015 + 4284TIP3 H167475 10.567 2.748 13.120 0.9759 0.1054 0.5625 + 4284TIP3 H267476 10.491 2.756 12.990 -0.7274 1.4008 1.5997 + 4285TIP3 OH267477 6.247 5.708 11.697 0.5868 0.5888 0.3653 + 4285TIP3 H167478 6.250 5.791 11.650 2.4934 -0.2502 -1.1067 + 4285TIP3 H267479 6.308 5.720 11.770 0.9893 0.4427 0.0569 + 4286TIP3 OH267480 3.773 2.615 14.881 0.2921 0.3807 -0.2422 + 4286TIP3 H167481 3.750 2.547 14.944 -2.4149 0.4974 -0.9581 + 4286TIP3 H267482 3.703 2.611 14.816 0.9814 2.7224 -1.2121 + 4287TIP3 OH267483 9.782 7.393 8.069 -0.1756 0.3327 -0.3874 + 4287TIP3 H167484 9.865 7.346 8.070 -0.2820 0.1209 -1.0570 + 4287TIP3 H267485 9.726 7.343 8.009 -2.1380 -1.7497 2.8832 + 4288TIP3 OH267486 1.837 4.734 10.835 0.0795 -0.0063 -0.2657 + 4288TIP3 H167487 1.799 4.654 10.800 -0.5440 -0.6248 1.6778 + 4288TIP3 H267488 1.891 4.768 10.764 3.3707 -4.0567 -0.1227 + 4289TIP3 OH267489 1.301 5.986 10.906 -1.0591 0.2199 0.3009 + 4289TIP3 H167490 1.339 5.976 10.819 -2.0522 0.5603 -0.1894 + 4289TIP3 H267491 1.374 5.970 10.966 -0.7525 -1.8434 -0.5416 + 4290TIP3 OH267492 5.304 10.562 12.503 -0.6371 -0.3872 -0.3701 + 4290TIP3 H167493 5.396 10.577 12.526 -0.7361 1.5268 -1.0516 + 4290TIP3 H267494 5.259 10.559 12.587 -0.2458 0.9374 -0.0920 + 4291TIP3 OH267495 5.319 2.311 14.661 -0.4029 -0.0515 0.2540 + 4291TIP3 H167496 5.277 2.397 14.652 -0.3533 -0.1965 -1.9540 + 4291TIP3 H267497 5.413 2.329 14.654 -0.4253 -0.3350 -0.9339 + 4292TIP3 OH267498 8.171 3.692 8.850 0.2233 0.4259 -0.2777 + 4292TIP3 H167499 8.152 3.769 8.903 0.8687 1.7589 -1.8947 + 4292TIP3 H267500 8.232 3.723 8.784 -1.0064 -0.9851 -2.1943 + 4293TIP3 OH267501 9.976 7.040 11.284 -0.4748 -0.2104 0.5502 + 4293TIP3 H167502 9.914 7.006 11.219 0.8776 -1.3165 -0.2338 + 4293TIP3 H267503 9.943 7.009 11.368 -0.4738 -1.6381 0.0484 + 4294TIP3 OH267504 2.407 2.029 12.447 0.1406 -0.0625 -0.3977 + 4294TIP3 H167505 2.413 1.993 12.358 0.8442 3.0282 -1.7169 + 4294TIP3 H267506 2.313 2.032 12.465 0.0179 -1.4015 -0.6903 + 4295TIP3 OH267507 10.253 8.626 9.732 0.5131 -0.3583 0.1174 + 4295TIP3 H167508 10.338 8.660 9.707 -0.2532 2.1087 0.5838 + 4295TIP3 H267509 10.240 8.656 9.822 -1.3864 0.5647 -0.3951 + 4296TIP3 OH267510 10.012 10.867 12.610 0.1540 -0.0032 -0.1173 + 4296TIP3 H167511 10.030 10.850 12.702 -2.5823 0.6746 0.6372 + 4296TIP3 H267512 10.076 10.933 12.584 3.1352 -2.5390 0.2567 + 4297TIP3 OH267513 9.003 4.952 8.398 0.3418 0.5703 0.1688 + 4297TIP3 H167514 8.921 4.903 8.397 1.3588 -1.2130 1.0265 + 4297TIP3 H267515 9.031 4.953 8.306 -1.3085 2.5163 -0.4155 + 4298TIP3 OH267516 3.090 8.306 10.395 0.0819 -0.2900 0.5898 + 4298TIP3 H167517 3.000 8.323 10.368 -1.7993 -2.7961 4.3778 + 4298TIP3 H267518 3.113 8.224 10.353 0.7235 0.3813 -0.4292 + 4299TIP3 OH267519 7.089 6.171 9.989 0.3743 0.1444 0.1844 + 4299TIP3 H167520 7.181 6.149 9.971 0.5318 0.7309 0.2714 + 4299TIP3 H267521 7.042 6.138 9.912 0.4909 -1.2504 0.6721 + 4300TIP3 OH267522 11.153 4.539 8.738 -0.2557 -0.2939 -0.0942 + 4300TIP3 H167523 11.209 4.609 8.703 -0.8437 -0.1849 -0.8284 + 4300TIP3 H267524 11.206 4.500 8.808 1.0991 -0.7461 -1.3010 + 4301TIP3 OH267525 1.986 10.436 12.092 0.7532 0.3184 -0.8504 + 4301TIP3 H167526 2.019 10.373 12.156 -0.8194 -0.0730 -0.3798 + 4301TIP3 H267527 1.925 10.386 12.039 -0.9875 1.5448 -0.0777 + 4302TIP3 OH267528 10.627 7.974 8.502 -0.4107 -0.1294 -0.0778 + 4302TIP3 H167529 10.687 8.039 8.538 -0.6614 -0.7089 1.4435 + 4302TIP3 H267530 10.679 7.926 8.438 1.4206 -1.8583 2.5134 + 4303TIP3 OH267531 11.484 0.186 11.033 1.0206 0.0133 0.1005 + 4303TIP3 H167532 11.411 0.203 11.093 0.9645 -2.0055 0.6657 + 4303TIP3 H267533 11.486 0.091 11.024 1.5060 0.2068 -2.5591 + 4304TIP3 OH267534 7.006 3.930 8.624 -0.3327 0.4358 0.0629 + 4304TIP3 H167535 7.061 3.853 8.638 1.6694 1.4914 -1.4571 + 4304TIP3 H267536 6.927 3.913 8.674 1.5631 -0.9530 2.8217 + 4305TIP3 OH267537 3.438 3.225 11.982 0.4240 0.3649 0.0378 + 4305TIP3 H167538 3.478 3.308 11.955 -0.1437 0.6847 0.1541 + 4305TIP3 H267539 3.508 3.178 12.026 1.0382 0.3212 -0.9793 + 4306TIP3 OH267540 11.576 6.440 7.987 0.8218 0.0748 -0.3053 + 4306TIP3 H167541 11.485 6.468 7.974 1.1060 1.2967 0.2499 + 4306TIP3 H267542 11.598 6.469 8.075 2.1293 0.8249 -0.8608 + 4307TIP3 OH267543 5.743 0.034 9.089 -0.1788 0.6660 0.6021 + 4307TIP3 H167544 5.684 0.010 9.160 -1.5648 0.7394 -0.4896 + 4307TIP3 H267545 5.688 0.038 9.012 1.2557 0.8028 -0.4606 + 4308TIP3 OH267546 0.950 10.577 14.644 0.1439 0.0386 0.1983 + 4308TIP3 H167547 1.018 10.511 14.626 0.6935 0.8526 -0.8956 + 4308TIP3 H267548 0.966 10.645 14.578 -1.0835 0.7520 0.6133 + 4309TIP3 OH267549 6.303 3.410 11.836 0.0106 0.5366 0.8351 + 4309TIP3 H167550 6.366 3.383 11.903 -0.6078 -1.9857 0.4875 + 4309TIP3 H267551 6.268 3.493 11.869 0.9981 0.2448 2.7687 + 4310TIP3 OH267552 3.728 0.550 11.527 0.0580 -0.0300 -1.0556 + 4310TIP3 H167553 3.779 0.620 11.486 -0.1621 0.3578 -0.6785 + 4310TIP3 H267554 3.638 0.569 11.500 0.1219 -0.8234 -1.8843 + 4311TIP3 OH267555 9.579 8.225 11.345 0.6448 0.2499 -0.4655 + 4311TIP3 H167556 9.596 8.244 11.437 0.8838 1.2285 -0.6986 + 4311TIP3 H267557 9.632 8.289 11.297 -0.8741 0.9536 -1.2567 + 4312TIP3 OH267558 1.146 11.331 11.432 0.0232 0.5201 0.2039 + 4312TIP3 H167559 1.116 11.369 11.349 -1.0573 -1.1763 -0.2257 + 4312TIP3 H267560 1.239 11.355 11.437 0.0511 0.8559 -1.3870 + 4313TIP3 OH267561 11.296 9.400 8.922 0.4486 -0.4830 -0.0076 + 4313TIP3 H167562 11.323 9.410 9.013 1.6241 0.5643 -0.4461 + 4313TIP3 H267563 11.207 9.364 8.927 0.8665 -1.4076 1.5257 + 4314TIP3 OH267564 3.907 3.327 9.364 -0.2220 0.1383 0.2828 + 4314TIP3 H167565 3.896 3.384 9.441 1.4293 -2.4715 2.6629 + 4314TIP3 H267566 3.818 3.299 9.342 -0.7121 0.6938 1.4542 + 4315TIP3 OH267567 9.362 6.890 14.157 -0.4089 -0.1958 -0.7546 + 4315TIP3 H167568 9.369 6.794 14.160 1.1954 -0.1254 -1.3583 + 4315TIP3 H267569 9.318 6.913 14.238 -0.2459 -1.4085 -0.3000 + 4316TIP3 OH267570 4.893 11.433 9.714 0.0637 0.1161 0.2473 + 4316TIP3 H167571 4.805 11.395 9.719 0.0658 -0.1703 -1.3343 + 4316TIP3 H267572 4.951 11.357 9.710 0.2675 0.2941 -0.2319 + 4317TIP3 OH267573 4.280 4.216 8.756 0.2900 -0.2273 0.2543 + 4317TIP3 H167574 4.235 4.138 8.726 1.5947 -0.7670 -0.3536 + 4317TIP3 H267575 4.321 4.190 8.839 -1.1688 0.5086 1.2498 + 4318TIP3 OH267576 2.247 8.332 9.216 -0.1511 0.5106 0.5489 + 4318TIP3 H167577 2.318 8.394 9.199 -0.2451 1.0982 2.1497 + 4318TIP3 H267578 2.172 8.369 9.169 -0.1439 1.5114 1.2794 + 4319TIP3 OH267579 0.856 3.052 10.281 0.1823 0.6170 -0.7259 + 4319TIP3 H167580 0.917 3.081 10.348 1.3854 -1.8636 -0.6489 + 4319TIP3 H267581 0.770 3.056 10.323 0.5807 1.6569 0.0277 + 4320TIP3 OH267582 1.611 3.667 6.790 0.5089 -0.6879 -0.0898 + 4320TIP3 H167583 1.597 3.596 6.727 1.0961 -0.7014 -0.2108 + 4320TIP3 H267584 1.523 3.699 6.809 0.1260 -2.1990 0.8610 + 4321TIP3 OH267585 10.925 8.491 14.748 0.2429 -0.0729 -0.6244 + 4321TIP3 H167586 11.014 8.457 14.758 0.2735 0.3416 0.6785 + 4321TIP3 H267587 10.931 8.583 14.775 -0.7189 -0.2471 0.2299 + 4322TIP3 OH267588 0.400 1.624 15.044 0.7139 0.2927 -0.1474 + 4322TIP3 H167589 0.346 1.684 15.094 2.9616 1.1328 1.4166 + 4322TIP3 H267590 0.397 1.542 15.094 1.6829 0.6558 0.5298 + 4323TIP3 OH267591 10.675 8.220 7.801 0.0736 -0.1200 0.1338 + 4323TIP3 H167592 10.675 8.225 7.705 0.7383 1.2192 0.1762 + 4323TIP3 H267593 10.621 8.294 7.828 0.9122 0.2695 0.7948 + 4324TIP3 OH267594 11.462 4.480 8.535 0.0168 0.4729 -0.4754 + 4324TIP3 H167595 11.497 4.569 8.528 1.0108 0.1068 -0.4317 + 4324TIP3 H267596 11.538 4.427 8.563 -0.9930 -0.0534 1.5108 + 4325TIP3 OH267597 3.753 1.046 9.632 0.4119 0.0022 0.2848 + 4325TIP3 H167598 3.738 1.129 9.587 0.8547 -0.0416 0.0522 + 4325TIP3 H267599 3.784 0.987 9.563 2.0677 0.2025 0.8174 + 4326TIP3 OH267600 0.722 10.514 13.944 0.2301 -0.0515 0.4985 + 4326TIP3 H167601 0.699 10.531 13.853 0.4919 -0.5332 0.3358 + 4326TIP3 H267602 0.685 10.587 13.993 0.7961 0.6331 -0.0879 + 4327TIP3 OH267603 9.946 7.318 8.612 -0.0001 0.8631 -0.2827 + 4327TIP3 H167604 10.030 7.325 8.657 0.4473 0.6105 -1.0704 + 4327TIP3 H267605 9.939 7.398 8.561 0.8423 -0.1177 -2.0154 + 4328TIP3 OH267606 6.592 10.438 11.663 0.3425 0.2458 0.2528 + 4328TIP3 H167607 6.630 10.460 11.579 1.6406 -0.9208 0.4942 + 4328TIP3 H267608 6.611 10.513 11.719 -0.8952 1.2089 -0.5793 + 4329TIP3 OH267609 0.118 8.821 8.194 -0.3442 -0.0733 0.6330 + 4329TIP3 H167610 0.104 8.780 8.280 -2.0707 1.1976 1.0107 + 4329TIP3 H267611 0.034 8.812 8.150 0.0330 0.7637 -0.2735 + 4330TIP3 OH267612 8.277 10.567 9.198 -0.0293 0.0988 -0.0792 + 4330TIP3 H167613 8.342 10.577 9.129 0.4898 0.6317 0.4751 + 4330TIP3 H267614 8.284 10.475 9.224 -0.4232 -0.1798 -0.9057 + 4331TIP3 OH267615 5.507 5.460 7.911 0.0457 0.0895 -0.5857 + 4331TIP3 H167616 5.537 5.541 7.870 -0.6522 0.0676 -1.1537 + 4331TIP3 H267617 5.461 5.489 7.990 2.6345 0.0677 1.0683 + 4332TIP3 OH267618 8.110 7.058 9.299 0.6081 0.0758 0.1575 + 4332TIP3 H167619 8.023 7.098 9.303 -0.0727 -1.1151 -1.7491 + 4332TIP3 H267620 8.096 6.968 9.329 0.9720 -0.4069 -1.0925 + 4333TIP3 OH267621 0.384 2.578 11.427 0.2876 0.0961 0.2162 + 4333TIP3 H167622 0.373 2.494 11.381 -2.5897 -0.0798 1.0283 + 4333TIP3 H267623 0.377 2.644 11.359 1.4648 -0.2667 -0.2792 + 4334TIP3 OH267624 0.702 11.538 11.326 0.8169 0.2339 0.4481 + 4334TIP3 H167625 0.715 11.478 11.252 0.9343 1.6255 -0.7125 + 4334TIP3 H267626 0.685 11.480 11.400 0.5747 -1.2290 -0.6764 + 4335TIP3 OH267627 10.826 6.605 12.012 0.5513 -0.2291 -0.2272 + 4335TIP3 H167628 10.750 6.551 12.035 0.2583 0.8085 1.3645 + 4335TIP3 H267629 10.894 6.541 11.991 -0.0084 -1.2191 0.8472 + 4336TIP3 OH267630 5.845 3.566 12.878 0.2025 0.2329 -0.0440 + 4336TIP3 H167631 5.784 3.602 12.814 0.2197 0.7428 0.2185 + 4336TIP3 H267632 5.866 3.478 12.846 0.0197 0.3927 -0.5992 + 4337TIP3 OH267633 8.991 4.112 9.733 -0.3562 -0.8281 0.0053 + 4337TIP3 H167634 8.936 4.038 9.707 -0.3221 -0.0404 -2.6209 + 4337TIP3 H267635 8.951 4.188 9.691 -0.3483 0.7018 2.5729 + 4338TIP3 OH267636 7.964 1.700 8.229 -0.1570 -0.1995 0.0086 + 4338TIP3 H167637 8.045 1.675 8.272 -0.2185 -1.3409 -0.5014 + 4338TIP3 H267638 7.905 1.626 8.244 -0.6829 0.0624 -0.7096 + 4339TIP3 OH267639 2.121 3.472 11.256 0.5904 0.5577 -0.2514 + 4339TIP3 H167640 2.210 3.500 11.276 0.4420 1.0598 -0.2801 + 4339TIP3 H267641 2.066 3.526 11.313 0.1880 1.6839 -1.6414 + 4340TIP3 OH267642 10.377 8.015 13.314 -0.4873 0.4237 -0.7600 + 4340TIP3 H167643 10.408 8.063 13.237 1.2193 0.4659 -0.0938 + 4340TIP3 H267644 10.336 8.082 13.369 1.5358 1.1337 -0.0100 + 4341TIP3 OH267645 0.194 6.904 8.478 0.3131 -0.0123 -0.9864 + 4341TIP3 H167646 0.265 6.870 8.423 0.9473 -1.0228 0.3848 + 4341TIP3 H267647 0.125 6.838 8.471 0.8562 -0.7709 0.2888 + 4342TIP3 OH267648 4.538 0.624 13.139 -0.4168 -0.3988 0.1984 + 4342TIP3 H167649 4.572 0.671 13.063 -0.4199 -0.0679 0.4010 + 4342TIP3 H267650 4.538 0.532 13.113 0.1554 -0.3491 0.0171 + 4343TIP3 OH267651 3.757 7.809 9.287 -0.1536 0.4173 -0.6449 + 4343TIP3 H167652 3.833 7.770 9.244 0.2999 -0.6437 1.0310 + 4343TIP3 H267653 3.741 7.753 9.363 -1.5831 1.5972 -0.0283 + 4344TIP3 OH267654 8.092 6.827 9.922 0.2265 0.4070 0.8326 + 4344TIP3 H167655 8.186 6.836 9.940 0.5000 1.5974 -0.8696 + 4344TIP3 H267656 8.079 6.878 9.842 -2.2755 2.1403 2.2107 + 4345TIP3 OH267657 4.158 10.277 10.259 -0.0917 0.1750 0.1728 + 4345TIP3 H167658 4.070 10.255 10.288 -0.5177 0.7397 -0.6612 + 4345TIP3 H267659 4.171 10.368 10.286 0.0364 0.2581 -0.1557 + 4346TIP3 OH267660 2.015 7.970 12.723 0.3077 -0.1102 -0.4025 + 4346TIP3 H167661 1.954 7.913 12.770 0.0566 0.2159 -0.3232 + 4346TIP3 H267662 1.961 8.044 12.695 0.2201 -0.7512 -2.0505 + 4347TIP3 OH267663 10.396 3.449 8.186 1.1426 0.4425 -0.7844 + 4347TIP3 H167664 10.330 3.451 8.116 -2.6458 -1.9343 2.2585 + 4347TIP3 H267665 10.431 3.538 8.189 -2.8517 2.2948 -2.0463 + 4348TIP3 OH267666 6.255 10.604 7.541 0.2352 0.4589 0.0618 + 4348TIP3 H167667 6.204 10.610 7.460 0.2564 -0.3745 -0.0219 + 4348TIP3 H267668 6.308 10.525 7.530 -0.9361 -0.5987 1.5517 + 4349TIP3 OH267669 6.593 5.250 11.726 0.1223 0.2228 -0.0737 + 4349TIP3 H167670 6.659 5.241 11.657 0.1583 0.9998 -0.1439 + 4349TIP3 H267671 6.571 5.343 11.727 -0.9060 -0.0099 0.0176 + 4350TIP3 OH267672 1.096 0.269 7.960 -0.0250 0.2578 -0.1943 + 4350TIP3 H167673 1.044 0.328 7.906 -0.5644 0.3782 0.4578 + 4350TIP3 H267674 1.084 0.300 8.049 0.2222 -0.4318 0.0853 + 4351TIP3 OH267675 7.181 2.152 9.191 0.3180 0.4595 -0.6577 + 4351TIP3 H167676 7.158 2.175 9.281 -0.8474 0.5330 -0.9594 + 4351TIP3 H267677 7.114 2.194 9.137 0.7942 0.1209 -1.5421 + 4352TIP3 OH267678 5.806 4.125 9.654 0.6027 0.4261 0.0384 + 4352TIP3 H167679 5.716 4.102 9.678 1.2184 -0.0089 2.0971 + 4352TIP3 H267680 5.851 4.041 9.647 0.7080 0.5815 -1.8737 + 4353TIP3 OH267681 2.343 0.573 14.818 0.4993 -0.5267 -0.1550 + 4353TIP3 H167682 2.427 0.614 14.798 -0.2126 0.1201 -2.0532 + 4353TIP3 H267683 2.339 0.571 14.913 1.6182 1.6345 -0.0063 + 4354TIP3 OH267684 8.938 9.541 11.744 -0.2940 -0.5663 -0.3889 + 4354TIP3 H167685 8.854 9.508 11.712 0.3244 -1.3518 -1.2786 + 4354TIP3 H267686 8.978 9.466 11.788 -0.7941 0.2979 1.6164 + 4355TIP3 OH267687 11.003 11.383 11.133 -0.0553 -0.5940 0.0083 + 4355TIP3 H167688 10.959 11.312 11.086 -1.5393 0.2143 0.1100 + 4355TIP3 H267689 11.076 11.408 11.077 -1.5066 0.0447 -1.6921 + 4356TIP3 OH267690 0.826 1.665 12.367 -0.1891 -0.4777 -0.0700 + 4356TIP3 H167691 0.914 1.645 12.335 0.2712 -0.2463 1.0104 + 4356TIP3 H267692 0.824 1.629 12.455 -0.8189 0.4399 0.3046 + 4357TIP3 OH267693 5.148 10.451 9.284 0.8724 0.0312 -0.0435 + 4357TIP3 H167694 5.058 10.445 9.316 -0.0492 -0.6068 -2.4837 + 4357TIP3 H267695 5.189 10.370 9.315 0.1475 -0.3811 -0.1159 + 4358TIP3 OH267696 11.002 9.556 14.117 -0.5243 0.9228 0.7982 + 4358TIP3 H167697 10.963 9.590 14.036 0.8357 -2.5376 -1.5028 + 4358TIP3 H267698 11.073 9.499 14.088 0.4687 0.0032 4.5078 + 4359TIP3 OH267699 4.907 3.951 12.682 0.0603 -0.3096 0.4429 + 4359TIP3 H167700 4.831 3.999 12.713 -0.3465 -2.4983 3.3347 + 4359TIP3 H267701 4.875 3.898 12.609 -0.8193 -0.1448 0.7039 + 4360TIP3 OH267702 0.059 7.636 10.419 0.0055 0.0873 0.4389 + 4360TIP3 H167703 0.014 7.717 10.393 -0.0996 -0.1066 0.0161 + 4360TIP3 H267704 0.115 7.663 10.492 0.5057 0.6968 -0.1562 + 4361TIP3 OH267705 11.095 4.483 10.495 0.7634 0.0546 -0.0929 + 4361TIP3 H167706 11.137 4.555 10.541 -0.9807 0.0126 1.7017 + 4361TIP3 H267707 11.148 4.406 10.516 0.5481 0.2108 1.0714 + 4362TIP3 OH267708 3.137 8.960 13.683 -0.1517 -0.3275 -0.1713 + 4362TIP3 H167709 3.153 8.968 13.589 -0.0733 0.2471 -0.1122 + 4362TIP3 H267710 3.190 9.030 13.722 1.8086 -2.0848 0.5098 + 4363TIP3 OH267711 7.234 10.363 14.707 0.0909 -0.2836 -0.3619 + 4363TIP3 H167712 7.182 10.317 14.772 0.7067 2.6137 2.4271 + 4363TIP3 H267713 7.325 10.345 14.731 0.3275 0.6033 -0.5372 + 4364TIP3 OH267714 1.360 9.730 11.719 -0.8748 -0.0289 0.1344 + 4364TIP3 H167715 1.393 9.731 11.809 0.0362 2.1826 -0.1649 + 4364TIP3 H267716 1.425 9.682 11.669 0.3530 1.5544 0.1276 + 4365TIP3 OH267717 10.957 3.054 9.734 -0.6844 0.3779 0.8148 + 4365TIP3 H167718 10.910 2.971 9.728 -1.0662 0.6319 0.1310 + 4365TIP3 H267719 11.011 3.058 9.655 -0.6922 0.7920 0.8236 + 4366TIP3 OH267720 2.872 4.027 9.230 -0.3652 -0.2303 0.4622 + 4366TIP3 H167721 2.906 4.028 9.141 1.2422 -2.8615 0.9301 + 4366TIP3 H267722 2.908 4.106 9.271 2.1919 -0.9680 -0.1798 + 4367TIP3 OH267723 10.325 3.111 8.632 -0.5415 -0.3643 -0.3751 + 4367TIP3 H167724 10.246 3.132 8.582 -1.8112 -1.6849 1.0103 + 4367TIP3 H267725 10.311 3.023 8.665 -0.4130 0.8419 3.4226 + 4368TIP3 OH267726 4.734 7.203 13.687 -0.0165 0.1373 -0.5583 + 4368TIP3 H167727 4.776 7.277 13.644 2.2621 -1.8557 -2.0037 + 4368TIP3 H267728 4.683 7.161 13.618 0.2385 -0.7032 -0.2408 + 4369TIP3 OH267729 7.014 2.116 11.165 -0.2518 0.6181 0.0184 + 4369TIP3 H167730 7.028 2.173 11.089 0.3931 0.2019 -0.1822 + 4369TIP3 H267731 7.100 2.112 11.208 -0.4491 0.3084 0.3927 + 4370TIP3 OH267732 6.920 8.939 10.652 -0.6079 0.2081 0.0259 + 4370TIP3 H167733 6.847 8.940 10.590 0.1573 2.4755 -0.9150 + 4370TIP3 H267734 6.877 8.946 10.738 -1.5393 0.9319 -0.4742 + 4371TIP3 OH267735 10.966 0.023 9.141 -0.1133 0.9181 0.1130 + 4371TIP3 H167736 10.969 0.023 9.237 -0.0658 1.8629 0.1245 + 4371TIP3 H267737 11.048 -0.018 9.115 1.0285 2.8520 0.4941 + 4372TIP3 OH267738 8.867 0.593 10.290 -0.4855 0.1423 0.1037 + 4372TIP3 H167739 8.932 0.623 10.354 0.9160 -1.4120 -0.5223 + 4372TIP3 H267740 8.785 0.631 10.321 0.5309 1.3457 1.4974 + 4373TIP3 OH267741 7.605 5.928 8.062 0.2800 -0.0362 -0.6165 + 4373TIP3 H167742 7.656 6.008 8.075 -2.2563 1.5828 0.0219 + 4373TIP3 H267743 7.537 5.931 8.129 -0.4331 -2.3100 -1.1423 + 4374TIP3 OH267744 2.475 11.533 9.925 -0.1791 0.3106 0.1316 + 4374TIP3 H167745 2.408 11.498 9.983 -0.7341 -0.2899 -0.8505 + 4374TIP3 H267746 2.436 11.528 9.838 1.1344 -0.0193 -0.4510 + 4375TIP3 OH267747 10.118 2.627 12.227 -0.1307 0.0821 -0.0599 + 4375TIP3 H167748 10.132 2.663 12.139 -0.2133 -0.8836 -0.4737 + 4375TIP3 H267749 10.087 2.702 12.278 -0.6231 0.5353 -0.9976 + 4376TIP3 OH267750 10.955 8.337 11.697 -0.1919 0.0101 0.9576 + 4376TIP3 H167751 11.005 8.412 11.666 -1.4661 0.4877 -0.0326 + 4376TIP3 H267752 10.875 8.338 11.645 -0.8943 -1.1759 1.9512 + 4377TIP3 OH267753 5.145 8.090 8.988 0.2888 0.2800 0.0636 + 4377TIP3 H167754 5.147 7.996 9.004 0.2298 0.6271 2.4298 + 4377TIP3 H267755 5.235 8.113 8.966 0.0042 -0.5251 -2.2304 + 4378TIP3 OH267756 2.492 3.516 13.896 -0.4653 0.3306 0.3573 + 4378TIP3 H167757 2.484 3.544 13.805 -0.9592 1.3658 0.7010 + 4378TIP3 H267758 2.410 3.544 13.937 -0.8297 -1.3209 0.8291 + 4379TIP3 OH267759 7.764 9.879 9.017 -0.0751 0.3196 0.4417 + 4379TIP3 H167760 7.758 9.784 9.008 -0.9394 0.4666 -0.7626 + 4379TIP3 H267761 7.834 9.892 9.080 1.4465 -1.0802 -0.8638 + 4380TIP3 OH267762 0.459 2.037 13.658 0.6167 -0.4987 0.1308 + 4380TIP3 H167763 0.455 2.067 13.568 -0.6152 -0.4377 0.1980 + 4380TIP3 H267764 0.546 2.064 13.688 0.2845 1.2661 -0.4076 + 4381TIP3 OH267765 0.821 8.839 8.129 -0.1934 -0.0064 -0.3331 + 4381TIP3 H167766 0.851 8.768 8.185 0.1095 1.2619 1.1541 + 4381TIP3 H267767 0.899 8.867 8.081 0.1129 0.5783 0.4979 + 4382TIP3 OH267768 7.727 5.546 9.744 0.1885 -0.2605 -0.1310 + 4382TIP3 H167769 7.729 5.531 9.838 1.3417 1.9900 0.2489 + 4382TIP3 H267770 7.647 5.597 9.729 0.5707 0.3262 -0.1999 + 4383TIP3 OH267771 6.914 5.942 11.977 0.3221 -0.3329 0.2617 + 4383TIP3 H167772 6.862 5.863 11.962 1.2396 -0.6152 -1.8381 + 4383TIP3 H267773 6.852 6.005 12.015 -1.7228 -0.5467 -2.4103 + 4384TIP3 OH267774 6.484 4.323 9.274 0.1098 -0.5386 -0.4314 + 4384TIP3 H167775 6.454 4.241 9.235 -0.3976 0.6321 -2.6474 + 4384TIP3 H267776 6.448 4.391 9.217 -1.0941 1.3641 2.3749 + 4385TIP3 OH267777 3.241 5.578 9.796 0.2962 -0.4558 -0.4244 + 4385TIP3 H167778 3.240 5.487 9.825 -1.2351 -0.0685 0.9136 + 4385TIP3 H267779 3.165 5.586 9.738 0.6282 -0.1123 -0.8155 + 4386TIP3 OH267780 11.434 6.577 15.013 -0.3181 0.0202 -0.7714 + 4386TIP3 H167781 11.470 6.488 15.017 0.2188 0.1964 3.7444 + 4386TIP3 H267782 11.342 6.564 14.991 -0.6361 -1.9316 1.2988 + 4387TIP3 OH267783 10.812 9.166 10.810 -0.8559 0.1632 -0.5076 + 4387TIP3 H167784 10.737 9.223 10.829 -2.0676 -1.5785 0.1482 + 4387TIP3 H267785 10.849 9.144 10.895 0.2608 0.7632 -0.8114 + 4388TIP3 OH267786 3.838 7.911 10.300 0.0507 0.6050 -0.2001 + 4388TIP3 H167787 3.840 7.927 10.395 -0.6104 0.8029 -0.2106 + 4388TIP3 H267788 3.822 7.997 10.262 1.6582 0.7552 -0.5863 + 4389TIP3 OH267789 11.302 7.727 8.533 -0.0090 -0.5794 0.1557 + 4389TIP3 H167790 11.298 7.751 8.625 0.9250 0.5353 -0.0782 + 4389TIP3 H267791 11.244 7.789 8.489 1.8045 0.8356 -0.3496 + 4390TIP3 OH267792 5.187 7.576 7.377 -0.5450 0.6232 0.2460 + 4390TIP3 H167793 5.171 7.609 7.465 0.0332 -2.0543 1.4335 + 4390TIP3 H267794 5.110 7.523 7.356 -0.4226 0.7799 -0.6604 + 4391TIP3 OH267795 4.435 8.774 9.360 0.5189 -0.1234 -0.0335 + 4391TIP3 H167796 4.361 8.753 9.416 -1.2343 0.3295 -2.0545 + 4391TIP3 H267797 4.429 8.712 9.287 1.2842 0.8388 -0.9582 + 4392TIP3 OH267798 11.284 5.822 10.386 -0.2666 0.2843 -0.2416 + 4392TIP3 H167799 11.342 5.896 10.406 1.5938 -1.5530 1.8786 + 4392TIP3 H267800 11.205 5.839 10.437 0.4631 0.4810 0.8670 + 4393TIP3 OH267801 4.696 5.331 9.919 -0.1148 -0.3138 0.2396 + 4393TIP3 H167802 4.761 5.285 9.865 0.6203 0.7598 0.1608 + 4393TIP3 H267803 4.623 5.347 9.859 0.3684 0.1755 -0.2282 + 4394TIP3 OH267804 2.031 7.838 8.266 -0.0388 -0.0040 -1.0421 + 4394TIP3 H167805 1.982 7.767 8.307 1.2576 0.1815 0.9490 + 4394TIP3 H267806 2.103 7.795 8.221 -1.6033 -0.2304 -3.5201 + 4395TIP3 OH267807 3.796 5.113 14.368 -0.3556 -0.0043 0.1744 + 4395TIP3 H167808 3.882 5.150 14.387 -0.1103 -0.3411 -0.2527 + 4395TIP3 H267809 3.760 5.090 14.454 -0.9237 2.0669 0.5553 + 4396TIP3 OH267810 3.422 8.556 9.079 -0.0852 0.0624 0.5492 + 4396TIP3 H167811 3.426 8.545 9.174 -0.1779 -5.3251 0.2420 + 4396TIP3 H267812 3.498 8.609 9.058 -0.2962 1.8321 3.5595 + 4397TIP3 OH267813 4.305 8.884 9.136 -0.1628 -0.7472 0.6438 + 4397TIP3 H167814 4.363 8.895 9.211 1.1430 1.6863 -0.6083 + 4397TIP3 H267815 4.293 8.972 9.101 -1.7149 -1.6438 -1.3039 + 4398TIP3 OH267816 5.595 2.998 9.510 0.2188 -0.2214 -0.1559 + 4398TIP3 H167817 5.514 2.954 9.535 -0.1070 -0.2747 -1.2639 + 4398TIP3 H267818 5.657 2.927 9.494 0.2929 -0.2044 0.0554 + 4399TIP3 OH267819 11.378 2.932 14.049 -0.5284 0.0245 -0.0643 + 4399TIP3 H167820 11.326 3.000 14.005 -0.7540 -0.2139 -0.1699 + 4399TIP3 H267821 11.321 2.898 14.118 -0.5059 -0.2174 -0.1607 + 4400TIP3 OH267822 4.781 0.418 10.521 -0.0301 -0.0348 0.5472 + 4400TIP3 H167823 4.757 0.327 10.507 -1.9487 0.4725 0.2531 + 4400TIP3 H267824 4.705 0.457 10.565 0.5343 1.5334 0.2131 + 4401TIP3 OH267825 10.824 9.820 10.144 0.0169 -0.1036 0.1486 + 4401TIP3 H167826 10.829 9.727 10.169 -0.0181 0.1308 1.0342 + 4401TIP3 H267827 10.759 9.822 10.073 0.7129 -0.8896 -0.5445 + 4402TIP3 OH267828 3.025 5.812 9.734 -0.4374 -0.5096 0.2646 + 4402TIP3 H167829 3.038 5.717 9.739 0.3734 -0.3728 0.8297 + 4402TIP3 H267830 2.934 5.822 9.705 -1.3270 -1.4640 2.5200 + 4403TIP3 OH267831 11.342 10.371 10.680 -0.5729 -0.7612 -0.7901 + 4403TIP3 H167832 11.417 10.404 10.730 -0.1661 -1.0679 -1.1863 + 4403TIP3 H267833 11.377 10.353 10.593 -1.1004 -0.9404 -0.9719 + 4404TIP3 OH267834 9.339 6.990 7.428 0.5793 -0.3923 0.1300 + 4404TIP3 H167835 9.410 6.947 7.476 1.2759 0.7562 0.1732 + 4404TIP3 H267836 9.324 7.073 7.474 0.1995 0.0347 -0.7131 + 4405TIP3 OH267837 0.406 5.656 8.156 -0.1756 -0.0663 -0.6076 + 4405TIP3 H167838 0.339 5.710 8.198 -0.4427 -0.5765 -0.3722 + 4405TIP3 H267839 0.356 5.590 8.107 0.1514 -1.2852 0.6515 + 4406TIP3 OH267840 6.919 5.406 15.691 -0.8066 -0.1008 0.3177 + 4406TIP3 H167841 6.888 5.344 15.757 0.8872 -0.8339 0.4723 + 4406TIP3 H267842 6.983 5.460 15.736 0.6934 -0.8862 -0.7976 + 4407TIP3 OH267843 8.227 9.554 9.858 0.7376 0.1892 0.5914 + 4407TIP3 H167844 8.163 9.505 9.910 0.4587 0.8325 0.8549 + 4407TIP3 H267845 8.308 9.549 9.909 0.4712 0.8009 1.0911 + 4408TIP3 OH267846 6.426 9.090 12.493 0.1254 -0.2668 -0.1610 + 4408TIP3 H167847 6.417 9.183 12.513 -0.2881 -0.0985 -1.0618 + 4408TIP3 H267848 6.497 9.085 12.430 0.2421 -0.5779 -0.0070 + 4409TIP3 OH267849 1.745 5.637 8.074 1.3976 -0.5854 0.2279 + 4409TIP3 H167850 1.743 5.542 8.066 -2.2022 -0.5888 -0.4347 + 4409TIP3 H267851 1.751 5.669 7.984 -1.6037 -0.3403 0.0040 + 4410TIP3 OH267852 1.545 6.742 7.968 -0.1667 -0.2019 -0.2388 + 4410TIP3 H167853 1.559 6.742 8.063 1.5436 -2.6280 -0.3896 + 4410TIP3 H267854 1.627 6.776 7.932 -0.0444 -1.0920 -0.8495 + 4411TIP3 OH267855 0.241 7.648 14.786 -0.3029 0.0912 -0.5736 + 4411TIP3 H167856 0.220 7.572 14.841 0.3901 0.0924 -0.3007 + 4411TIP3 H267857 0.229 7.723 14.843 -0.4359 0.1516 -0.6808 + 4412TIP3 OH267858 10.559 5.813 9.402 0.0730 -0.0774 0.0242 + 4412TIP3 H167859 10.472 5.842 9.431 0.3329 2.0269 -1.1145 + 4412TIP3 H267860 10.618 5.883 9.430 0.9338 0.0043 -1.8618 + 4413TIP3 OH267861 1.611 3.184 8.770 0.5952 -0.2456 -0.0087 + 4413TIP3 H167862 1.661 3.257 8.806 -0.3969 1.0657 -1.1602 + 4413TIP3 H267863 1.533 3.178 8.826 0.8425 -0.6718 0.2970 + 4414TIP3 OH267864 4.002 3.998 9.165 -0.4125 0.1930 0.7216 + 4414TIP3 H167865 4.097 4.007 9.161 -0.3474 -0.7719 -0.7512 + 4414TIP3 H267866 3.982 3.994 9.258 0.7793 2.1976 1.1218 + 4415TIP3 OH267867 7.934 9.170 12.581 -0.0633 0.3712 -0.2701 + 4415TIP3 H167868 7.964 9.087 12.619 -0.0693 -0.4595 -1.9735 + 4415TIP3 H267869 7.864 9.144 12.521 0.4052 1.5234 -1.3439 + 4416TIP3 OH267870 7.201 1.253 14.520 0.2301 0.4165 -0.0680 + 4416TIP3 H167871 7.265 1.237 14.451 0.8450 0.4003 0.4919 + 4416TIP3 H267872 7.134 1.185 14.507 1.4847 -1.0198 0.6992 + 4417TIP3 OH267873 8.205 11.118 9.168 0.0072 0.2394 -0.0185 + 4417TIP3 H167874 8.224 11.058 9.096 -0.8793 0.7413 -0.6906 + 4417TIP3 H267875 8.263 11.090 9.239 0.2491 -0.8297 -0.6216 + 4418TIP3 OH267876 7.315 8.749 11.261 0.0572 -0.1083 0.6785 + 4418TIP3 H167877 7.308 8.845 11.261 -1.0124 -0.1374 -1.1240 + 4418TIP3 H267878 7.320 8.726 11.168 -0.0925 -1.8374 1.0697 + 4419TIP3 OH267879 1.372 11.285 12.453 0.3940 0.3514 -0.1019 + 4419TIP3 H167880 1.353 11.326 12.538 -2.3513 -0.1659 -0.3608 + 4419TIP3 H267881 1.335 11.346 12.389 2.0654 0.5306 -0.9375 + 4420TIP3 OH267882 4.468 4.805 11.706 0.4137 0.2933 -0.2210 + 4420TIP3 H167883 4.385 4.846 11.730 -0.4552 -1.6394 0.2591 + 4420TIP3 H267884 4.531 4.842 11.767 -0.8785 -1.0587 2.0685 + 4421TIP3 OH267885 0.521 0.542 9.258 0.3999 0.2398 0.5280 + 4421TIP3 H167886 0.523 0.596 9.179 -0.5023 0.9193 0.9549 + 4421TIP3 H267887 0.433 0.554 9.294 -0.0257 -1.8998 0.3814 + 4422TIP3 OH267888 4.880 1.743 13.445 0.3200 0.3134 0.3457 + 4422TIP3 H167889 4.869 1.724 13.538 1.0472 0.6744 0.5081 + 4422TIP3 H267890 4.974 1.737 13.430 0.2236 0.4149 -0.3361 + 4423TIP3 OH267891 6.096 1.322 7.446 -0.1368 0.0949 0.0219 + 4423TIP3 H167892 6.106 1.233 7.482 0.3566 0.3343 0.4870 + 4423TIP3 H267893 6.069 1.375 7.522 1.0284 0.6334 0.0732 + 4424TIP3 OH267894 2.437 10.789 8.320 0.2512 0.4360 -0.1321 + 4424TIP3 H167895 2.370 10.831 8.267 0.9217 0.5718 -0.8998 + 4424TIP3 H267896 2.409 10.697 8.327 -0.5077 0.7042 0.3848 + 4425TIP3 OH267897 4.411 10.051 11.609 0.4255 -0.3972 -0.1816 + 4425TIP3 H167898 4.377 10.018 11.692 1.9116 -0.2508 0.5172 + 4425TIP3 H267899 4.429 10.143 11.625 -0.0538 -0.1625 -0.9346 + 4426TIP3 OH267900 1.482 7.891 10.768 0.4262 0.1346 -0.0727 + 4426TIP3 H167901 1.483 7.806 10.812 0.5736 -0.3069 -0.9223 + 4426TIP3 H267902 1.531 7.949 10.827 0.2766 -0.3452 0.5332 + 4427TIP3 OH267903 10.181 10.877 9.028 0.0422 -0.0138 0.2644 + 4427TIP3 H167904 10.201 10.927 8.949 0.2902 -2.7201 -1.5009 + 4427TIP3 H267905 10.155 10.944 9.093 2.1651 2.5257 -1.2971 + 4428TIP3 OH267906 4.145 10.012 10.963 -0.9464 0.2244 -0.3599 + 4428TIP3 H167907 4.182 9.924 10.971 0.7050 0.9916 0.9005 + 4428TIP3 H267908 4.110 10.016 10.874 0.3712 -1.1656 -0.9650 + 4429TIP3 OH267909 5.942 4.240 10.280 0.5964 -0.3286 -0.1831 + 4429TIP3 H167910 5.954 4.147 10.298 -0.9593 -0.0378 2.9430 + 4429TIP3 H267911 5.970 4.284 10.361 -0.1363 1.8021 -1.0202 + 4430TIP3 OH267912 3.613 7.601 8.230 -0.1275 -0.1309 -0.0758 + 4430TIP3 H167913 3.558 7.669 8.269 -0.9725 -1.3689 0.9742 + 4430TIP3 H267914 3.632 7.541 8.302 3.1497 0.5418 -0.2258 + 4431TIP3 OH267915 2.624 4.096 11.334 0.3105 0.2563 0.3846 + 4431TIP3 H167916 2.632 4.024 11.272 -0.0838 -0.0482 0.6752 + 4431TIP3 H267917 2.705 4.146 11.325 0.7289 -0.4089 0.4084 + 4432TIP3 OH267918 2.887 10.351 13.399 0.2198 0.3341 0.3183 + 4432TIP3 H167919 2.978 10.370 13.421 -0.1419 0.7641 1.4744 + 4432TIP3 H267920 2.873 10.261 13.428 0.2263 0.3148 0.2638 + 4433TIP3 OH267921 9.507 6.800 8.000 0.3477 0.0583 0.2682 + 4433TIP3 H167922 9.547 6.742 8.064 -0.4176 -0.5824 0.1832 + 4433TIP3 H267923 9.544 6.773 7.916 0.6491 0.2757 0.3315 + 4434TIP3 OH267924 0.832 2.200 8.412 -0.2214 -0.1549 0.1481 + 4434TIP3 H167925 0.901 2.263 8.432 0.2722 -1.1928 1.9187 + 4434TIP3 H267926 0.869 2.144 8.344 0.5441 -0.4553 0.8009 + 4435TIP3 OH267927 10.816 8.955 7.993 -0.0092 -0.1572 -0.0489 + 4435TIP3 H167928 10.735 8.970 7.945 -1.1790 2.7743 2.5072 + 4435TIP3 H267929 10.882 9.004 7.944 -1.0458 2.2232 0.7655 + 4436TIP3 OH267930 1.728 7.608 12.711 0.4926 -0.2318 0.2120 + 4436TIP3 H167931 1.782 7.684 12.688 1.7291 -0.8921 0.8805 + 4436TIP3 H267932 1.720 7.611 12.806 -0.6997 -0.1312 0.1277 + 4437TIP3 OH267933 8.880 5.650 11.845 -0.1643 0.2402 -0.5757 + 4437TIP3 H167934 8.920 5.707 11.911 0.7033 -1.5893 0.5620 + 4437TIP3 H267935 8.953 5.620 11.791 -0.5287 -0.2310 -0.8183 + 4438TIP3 OH267936 6.233 3.583 13.190 0.2478 -0.5771 -0.2484 + 4438TIP3 H167937 6.198 3.502 13.228 -1.1031 0.0787 -0.0296 + 4438TIP3 H267938 6.155 3.633 13.166 1.0098 1.4467 1.3101 + 4439TIP3 OH267939 1.399 4.956 8.295 -0.1366 0.2012 0.1885 + 4439TIP3 H167940 1.309 4.935 8.319 0.8985 -3.7136 1.4084 + 4439TIP3 H267941 1.448 4.950 8.377 1.5560 0.0915 -0.7681 + 4440TIP3 OH267942 11.483 2.493 9.546 -0.1413 -0.2478 0.6612 + 4440TIP3 H167943 11.533 2.510 9.625 -0.9557 -0.5321 1.2470 + 4440TIP3 H267944 11.471 2.398 9.544 -0.8358 -0.1638 0.6393 + 4441TIP3 OH267945 8.060 4.929 10.957 -0.2432 -1.0391 -0.5702 + 4441TIP3 H167946 8.063 5.009 10.905 0.8223 -0.4105 0.4051 + 4441TIP3 H267947 8.145 4.887 10.943 0.0220 -0.9108 0.5524 + 4442TIP3 OH267948 6.881 3.711 11.187 0.4465 0.1072 -0.7814 + 4442TIP3 H167949 6.868 3.676 11.275 -0.1982 -0.4283 -1.0807 + 4442TIP3 H267950 6.975 3.727 11.181 0.4834 0.2345 0.0346 + 4443TIP3 OH267951 0.013 3.520 14.577 0.0591 -0.1464 -0.1280 + 4443TIP3 H167952 0.039 3.538 14.667 -0.8854 0.3228 0.0586 + 4443TIP3 H267953 0.071 3.449 14.550 0.5256 -0.1238 0.7572 + 4444TIP3 OH267954 1.647 1.735 8.626 -0.1113 -0.2679 0.0159 + 4444TIP3 H167955 1.732 1.769 8.654 0.4716 -1.0469 -0.7335 + 4444TIP3 H267956 1.587 1.809 8.635 1.0446 0.8976 -1.2826 + 4445TIP3 OH267957 9.680 10.605 10.053 -0.2810 0.2934 0.0243 + 4445TIP3 H167958 9.619 10.616 10.126 -0.2010 1.0171 -0.0066 + 4445TIP3 H267959 9.646 10.531 10.003 -0.9840 0.5280 0.1519 + 4446TIP3 OH267960 6.976 5.393 12.286 -0.1718 0.0190 0.0277 + 4446TIP3 H167961 6.946 5.305 12.307 -1.4016 0.2892 -0.5241 + 4446TIP3 H267962 7.052 5.407 12.343 0.4548 -1.6393 -0.3481 + 4447TIP3 OH267963 10.079 4.798 13.738 -0.6053 0.2954 0.9491 + 4447TIP3 H167964 10.116 4.799 13.827 -0.5294 0.4927 0.9156 + 4447TIP3 H267965 10.113 4.877 13.697 0.4092 -0.4474 0.3164 + 4448TIP3 OH267966 10.137 7.023 13.019 -0.2184 -0.0951 0.6219 + 4448TIP3 H167967 10.163 6.931 13.030 -0.5951 -0.2769 0.0364 + 4448TIP3 H267968 10.042 7.021 13.025 -0.1684 0.4305 1.7938 + 4449TIP3 OH267969 2.417 7.081 13.710 0.2218 0.4720 -0.1618 + 4449TIP3 H167970 2.463 6.999 13.728 -1.0105 -0.6046 -1.7320 + 4449TIP3 H267971 2.358 7.093 13.785 0.4405 -0.0480 0.0950 + 4450TIP3 OH267972 4.109 0.316 8.996 0.1640 0.0319 -0.0358 + 4450TIP3 H167973 4.063 0.242 9.035 0.5294 -1.0657 -1.6049 + 4450TIP3 H267974 4.192 0.279 8.966 1.5013 1.6487 1.4190 + 4451TIP3 OH267975 5.286 1.322 10.234 0.3541 0.0401 0.6855 + 4451TIP3 H167976 5.191 1.331 10.241 -0.1161 1.0611 -3.9748 + 4451TIP3 H267977 5.320 1.408 10.260 -0.0077 -0.0766 1.5957 + 4452TIP3 OH267978 3.192 6.091 11.136 0.6539 -0.3406 -0.9792 + 4452TIP3 H167979 3.145 6.173 11.125 1.9992 0.4089 -1.4446 + 4452TIP3 H267980 3.195 6.052 11.049 0.6716 -0.4987 -0.9084 + 4453TIP3 OH267981 0.409 2.744 12.099 -0.9191 0.0763 0.0045 + 4453TIP3 H167982 0.505 2.747 12.101 -0.9476 0.9848 0.4570 + 4453TIP3 H267983 0.388 2.709 12.013 -0.1757 -0.6492 0.1020 + 4454TIP3 OH267984 2.857 1.459 9.272 0.1962 0.1112 0.1021 + 4454TIP3 H167985 2.924 1.526 9.259 -0.5470 1.0398 0.8835 + 4454TIP3 H267986 2.888 1.409 9.347 0.7587 -0.4458 -0.4890 + 4455TIP3 OH267987 8.752 9.659 8.426 0.1043 -0.5325 -0.3805 + 4455TIP3 H167988 8.719 9.577 8.388 0.2743 -1.1517 0.7477 + 4455TIP3 H267989 8.847 9.653 8.414 0.1160 -0.5051 -0.3013 + 4456TIP3 OH267990 6.227 5.113 14.492 0.6502 -0.6856 0.2889 + 4456TIP3 H167991 6.191 5.183 14.437 0.0641 -0.9976 0.2602 + 4456TIP3 H267992 6.226 5.035 14.435 1.7160 -0.6273 0.1770 + 4457TIP3 OH267993 5.956 9.283 9.911 0.1041 -0.1522 -0.6242 + 4457TIP3 H167994 5.905 9.356 9.874 1.1718 1.4015 0.8007 + 4457TIP3 H267995 6.020 9.326 9.968 2.1155 -2.1063 -1.2828 + 4458TIP3 OH267996 6.504 0.359 10.146 -0.2182 0.0166 0.1313 + 4458TIP3 H167997 6.518 0.265 10.135 -0.8597 0.0879 -1.6271 + 4458TIP3 H267998 6.583 0.399 10.108 0.0146 0.1959 0.7968 + 4459TIP3 OH267999 4.761 1.825 10.286 0.2111 -0.0358 0.3504 + 4459TIP3 H168000 4.784 1.910 10.323 -1.6899 0.9613 -0.5895 + 4459TIP3 H268001 4.711 1.781 10.356 -0.5793 0.4934 0.1278 + 4460TIP3 OH268002 0.336 -0.023 10.794 0.0911 -0.1136 0.2732 + 4460TIP3 H168003 0.421 -0.005 10.754 0.0072 0.4282 0.3329 + 4460TIP3 H268004 0.301 0.063 10.816 -0.3265 -0.3519 0.5562 + 4461TIP3 OH268005 0.718 5.878 9.639 0.1380 0.1315 -0.3672 + 4461TIP3 H168006 0.694 5.942 9.707 -0.2159 -0.2717 -0.1020 + 4461TIP3 H268007 0.801 5.910 9.604 0.7039 -0.0270 0.7552 + 4462TIP3 OH268008 9.162 4.197 9.082 0.0183 -0.8803 -0.1308 + 4462TIP3 H168009 9.113 4.267 9.126 1.7802 0.1656 0.2827 + 4462TIP3 H268010 9.196 4.143 9.153 2.0295 0.2337 -0.1592 + 4463TIP3 OH268011 4.204 9.148 14.895 -0.0464 -0.0835 -0.4232 + 4463TIP3 H168012 4.268 9.086 14.860 0.9052 0.3020 0.5535 + 4463TIP3 H268013 4.253 9.230 14.904 -0.2249 -0.1459 1.7280 + 4464TIP3 OH268014 0.094 2.790 9.939 -0.1381 0.1955 -0.2786 + 4464TIP3 H168015 0.132 2.876 9.926 -2.2897 0.9091 -2.8538 + 4464TIP3 H268016 0.002 2.801 9.915 -1.0520 -2.3015 1.6722 + 4465TIP3 OH268017 2.350 9.958 13.147 -0.0828 0.0674 0.5567 + 4465TIP3 H168018 2.343 9.961 13.243 -0.6233 0.8202 0.5064 + 4465TIP3 H268019 2.423 10.017 13.127 0.9314 -1.1482 0.5735 + 4466TIP3 OH268020 8.037 3.212 14.807 -0.2436 -0.2628 -0.0473 + 4466TIP3 H168021 8.107 3.226 14.871 -1.4744 0.9653 1.1029 + 4466TIP3 H268022 8.052 3.279 14.741 0.4566 -0.9109 -0.5761 + 4467TIP3 OH268023 3.196 3.639 14.484 -0.3486 -0.7393 0.1857 + 4467TIP3 H168024 3.259 3.568 14.476 -0.5628 -1.1970 2.2406 + 4467TIP3 H268025 3.130 3.607 14.546 -1.2267 0.7044 0.0469 + 4468TIP3 OH268026 5.841 10.591 7.149 0.0330 -0.0283 0.0804 + 4468TIP3 H168027 5.844 10.586 7.245 -0.3494 -0.9505 0.0507 + 4468TIP3 H268028 5.856 10.501 7.120 2.0712 0.5273 -0.7834 + 4469TIP3 OH268029 5.981 6.464 11.514 0.1118 0.4687 0.0500 + 4469TIP3 H168030 5.897 6.452 11.558 0.1642 0.4850 0.1560 + 4469TIP3 H268031 6.046 6.458 11.585 0.2609 -0.3573 -0.1485 + 4470TIP3 OH268032 3.395 11.260 9.509 0.3443 -0.0848 -0.2840 + 4470TIP3 H168033 3.316 11.226 9.551 -0.0402 0.7752 -0.2808 + 4470TIP3 H268034 3.369 11.279 9.419 1.5176 -3.2078 -1.4215 + 4471TIP3 OH268035 8.126 11.151 13.940 0.2653 0.1802 0.3848 + 4471TIP3 H168036 8.173 11.076 13.902 -1.4619 -1.6740 1.6890 + 4471TIP3 H268037 8.112 11.126 14.032 -0.3104 2.1750 0.8884 + 4472TIP3 OH268038 3.079 5.025 11.256 -0.0001 0.1402 -0.6711 + 4472TIP3 H168039 3.039 4.950 11.212 1.4860 -0.5810 -0.8400 + 4472TIP3 H268040 3.005 5.079 11.282 -1.0751 -1.0416 -1.1563 + 4473TIP3 OH268041 6.033 2.926 9.004 -0.4225 0.2840 0.2585 + 4473TIP3 H168042 6.084 2.912 9.083 -1.0637 -0.7780 0.5101 + 4473TIP3 H268043 6.050 2.849 8.950 1.3133 1.7319 -1.4192 + 4474TIP3 OH268044 0.884 5.923 9.230 -0.0488 -0.2020 -0.3431 + 4474TIP3 H168045 0.818 5.888 9.170 -1.0442 -0.2984 0.7780 + 4474TIP3 H268046 0.913 6.004 9.189 0.1435 -0.8523 -1.5259 + 4475TIP3 OH268047 8.572 2.191 12.572 0.4670 -0.7723 0.1080 + 4475TIP3 H168048 8.530 2.160 12.652 1.8169 -2.3477 0.2321 + 4475TIP3 H268049 8.498 2.219 12.517 -0.5040 -0.0273 1.7078 + 4476TIP3 OH268050 8.399 4.614 13.008 -0.5984 0.6706 0.5011 + 4476TIP3 H168051 8.320 4.602 13.061 -0.6912 -1.4016 -0.0119 + 4476TIP3 H268052 8.447 4.532 13.019 -0.4546 0.2865 -2.3174 + 4477TIP3 OH268053 7.106 0.184 10.665 0.1651 0.0084 0.5414 + 4477TIP3 H168054 7.171 0.136 10.614 -0.7698 0.9599 -1.6956 + 4477TIP3 H268055 7.026 0.133 10.656 -0.0029 0.1715 1.0894 + 4478TIP3 OH268056 1.681 4.122 9.098 -0.1649 0.0009 -0.1128 + 4478TIP3 H168057 1.686 4.042 9.150 1.8611 1.4777 2.2028 + 4478TIP3 H268058 1.616 4.176 9.143 -0.1235 0.4018 -0.5236 + 4479TIP3 OH268059 1.328 1.664 9.068 -0.2424 -0.1522 -0.7547 + 4479TIP3 H168060 1.320 1.702 9.156 -1.8157 -2.1043 0.0343 + 4479TIP3 H268061 1.387 1.723 9.021 -0.4276 1.6950 1.1889 + 4480TIP3 OH268062 4.625 3.451 8.725 -0.1712 -0.1805 -0.2849 + 4480TIP3 H168063 4.613 3.459 8.631 -0.3024 1.0945 -0.1670 + 4480TIP3 H268064 4.583 3.367 8.747 -0.5943 -0.2398 -1.2782 + 4481TIP3 OH268065 10.617 7.838 7.772 -0.1914 -0.6027 -0.3915 + 4481TIP3 H168066 10.536 7.790 7.754 -0.7701 0.5024 -0.8306 + 4481TIP3 H268067 10.672 7.823 7.695 -0.1964 -0.8926 -0.3403 + 4482TIP3 OH268068 2.028 2.436 12.600 -0.3219 0.0045 -0.3353 + 4482TIP3 H168069 2.104 2.383 12.576 0.9206 0.6501 1.9037 + 4482TIP3 H268070 2.039 2.518 12.553 0.1644 -0.0405 -0.2982 + 4483TIP3 OH268071 7.574 2.576 12.505 0.2577 0.0154 -0.2184 + 4483TIP3 H168072 7.521 2.496 12.514 0.8750 -0.2016 2.2635 + 4483TIP3 H268073 7.510 2.647 12.506 -0.2241 -0.3780 -1.3677 + 4484TIP3 OH268074 4.241 4.781 12.107 0.3024 -0.2899 0.6334 + 4484TIP3 H168075 4.158 4.784 12.059 -0.1746 -3.7246 0.9970 + 4484TIP3 H268076 4.306 4.759 12.040 0.4004 -0.5935 0.8284 + 4485TIP3 OH268077 3.576 5.676 11.406 -0.6334 -0.4927 0.1535 + 4485TIP3 H168078 3.635 5.635 11.470 1.1110 -1.2982 -1.8369 + 4485TIP3 H268079 3.555 5.761 11.445 1.1270 -0.5426 1.3897 + 4486TIP3 OH268080 1.256 11.511 14.335 0.0951 -0.8877 -0.7247 + 4486TIP3 H168081 1.222 11.501 14.246 -1.6080 -0.0155 -0.2042 + 4486TIP3 H268082 1.214 11.442 14.385 -0.6855 -0.0174 -0.1459 + 4487TIP3 OH268083 1.172 4.863 10.109 0.2683 -0.6913 -0.3298 + 4487TIP3 H168084 1.213 4.868 10.195 1.8363 -2.0891 -0.9400 + 4487TIP3 H268085 1.141 4.952 10.091 -1.0915 -0.6040 2.1079 + 4488TIP3 OH268086 7.374 10.445 7.561 -0.7010 0.4640 0.0840 + 4488TIP3 H168087 7.464 10.454 7.591 -0.6928 -0.8370 0.5244 + 4488TIP3 H268088 7.382 10.405 7.474 -0.8501 -2.1719 1.1700 + 4489TIP3 OH268089 8.300 5.577 10.167 0.1515 -0.6085 -0.1461 + 4489TIP3 H168090 8.263 5.489 10.176 0.7495 -0.7771 0.7561 + 4489TIP3 H268091 8.372 5.579 10.229 -0.8111 1.0342 0.9708 + 4490TIP3 OH268092 3.403 6.365 11.104 -0.6734 1.3692 0.2413 + 4490TIP3 H168093 3.393 6.291 11.164 0.7794 2.6765 2.2372 + 4490TIP3 H268094 3.403 6.326 11.017 -0.9824 -0.8409 1.1629 + 4491TIP3 OH268095 5.901 4.580 9.681 0.0323 -0.2743 0.4533 + 4491TIP3 H168096 5.824 4.551 9.632 0.9507 -1.5566 -0.2750 + 4491TIP3 H268097 5.947 4.639 9.621 1.2052 -1.9151 -0.3361 + 4492TIP3 OH268098 1.619 8.326 7.657 -0.1146 0.4849 0.0093 + 4492TIP3 H168099 1.579 8.241 7.638 -0.7740 1.0511 -1.3228 + 4492TIP3 H268100 1.704 8.324 7.613 0.1206 0.2980 0.4744 + 4493TIP3 OH268101 3.325 4.748 9.478 0.3312 -0.1861 0.3380 + 4493TIP3 H168102 3.375 4.711 9.405 -2.4068 0.1735 -1.8907 + 4493TIP3 H268103 3.308 4.839 9.453 -0.8373 -0.0959 1.3250 + 4494TIP3 OH268104 11.041 7.500 8.998 -0.0508 0.2665 0.1893 + 4494TIP3 H168105 10.997 7.432 8.947 1.2066 -0.3213 -0.1413 + 4494TIP3 H268106 11.033 7.580 8.946 -0.6522 0.1496 0.1012 + 4495TIP3 OH268107 3.886 4.608 14.750 0.2793 0.0753 -0.4298 + 4495TIP3 H168108 3.897 4.661 14.671 0.0911 0.7141 -0.0426 + 4495TIP3 H268109 3.812 4.648 14.795 -2.2514 -2.7007 -1.8299 + 4496TIP3 OH268110 0.161 0.716 12.164 0.1440 0.2295 0.0061 + 4496TIP3 H168111 0.205 0.800 12.175 0.2294 0.2249 -0.2963 + 4496TIP3 H268112 0.178 0.691 12.073 -0.8842 0.4663 -0.2651 + 4497TIP3 OH268113 8.525 2.974 8.783 -0.5549 0.2359 -0.7229 + 4497TIP3 H168114 8.573 3.055 8.766 -0.2312 0.1843 -0.1056 + 4497TIP3 H268115 8.593 2.906 8.779 -0.6486 0.1141 -0.2449 + 4498TIP3 OH268116 7.464 0.093 8.786 0.4575 -0.5209 -0.5700 + 4498TIP3 H168117 7.431 0.150 8.716 0.9461 1.3494 0.6440 + 4498TIP3 H268118 7.553 0.123 8.802 0.4865 -1.1591 0.5914 + 4499TIP3 OH268119 3.729 9.479 10.224 -0.0912 -0.0205 -0.4647 + 4499TIP3 H168120 3.693 9.536 10.292 -0.7506 0.7235 -1.4073 + 4499TIP3 H268121 3.820 9.466 10.249 -0.5626 -0.6477 1.1267 + 4500TIP3 OH268122 6.373 10.218 10.207 0.1982 0.2136 0.3025 + 4500TIP3 H168123 6.373 10.312 10.193 -0.0019 0.0714 -0.6706 + 4500TIP3 H268124 6.423 10.182 10.134 0.0030 -0.4630 0.4880 + 4501TIP3 OH268125 3.839 9.171 12.781 0.5321 0.0212 -0.4074 + 4501TIP3 H168126 3.907 9.111 12.812 2.1596 0.6770 -2.4376 + 4501TIP3 H268127 3.820 9.142 12.692 -0.7908 0.7655 -0.3963 + 4502TIP3 OH268128 6.495 10.092 8.044 -0.2966 -0.1524 0.1158 + 4502TIP3 H168129 6.505 10.162 8.109 -0.1327 -0.6510 0.6373 + 4502TIP3 H268130 6.581 10.087 8.001 -0.4757 0.3376 -0.3158 + 4503TIP3 OH268131 10.913 5.230 9.868 -0.4334 0.5713 0.0636 + 4503TIP3 H168132 10.899 5.165 9.937 -2.6483 -0.8618 -1.5856 + 4503TIP3 H268133 10.993 5.201 9.824 -0.1626 0.2733 0.7395 + 4504TIP3 OH268134 3.120 1.567 13.329 0.1187 0.0237 -0.4923 + 4504TIP3 H168135 3.096 1.578 13.237 0.2932 -0.2248 -0.5686 + 4504TIP3 H268136 3.154 1.653 13.356 -0.9093 0.4020 -0.3611 + 4505TIP3 OH268137 8.537 2.341 9.303 0.6815 0.3521 0.5845 + 4505TIP3 H168138 8.457 2.295 9.326 1.0570 -0.9870 -0.6708 + 4505TIP3 H268139 8.532 2.423 9.353 -0.4748 -0.5841 2.1083 + 4506TIP3 OH268140 8.730 6.030 9.952 0.3718 -0.0231 -0.2137 + 4506TIP3 H168141 8.718 6.080 10.032 -1.8845 0.3044 -0.7064 + 4506TIP3 H268142 8.760 6.094 9.887 1.7764 -0.2063 0.2264 + 4507TIP3 OH268143 3.700 0.623 10.771 0.0723 0.3392 -0.0053 + 4507TIP3 H168144 3.706 0.534 10.805 0.1016 0.7457 1.1142 + 4507TIP3 H268145 3.616 0.626 10.725 0.4825 -0.5122 -0.8218 + 4508TIP3 OH268146 6.891 3.933 12.684 -0.0452 0.6680 0.5136 + 4508TIP3 H168147 6.857 3.918 12.772 0.3876 -0.2244 0.5385 + 4508TIP3 H268148 6.959 3.866 12.673 -1.4491 -0.5363 -1.2336 + 4509TIP3 OH268149 5.965 0.717 8.501 0.6948 -0.2262 0.2282 + 4509TIP3 H168150 6.048 0.669 8.509 0.1944 -0.8689 1.8716 + 4509TIP3 H268151 5.991 0.809 8.505 1.4896 -0.3539 -1.1910 + 4510TIP3 OH268152 11.565 9.891 13.799 0.1342 -0.1105 0.0533 + 4510TIP3 H168153 11.619 9.934 13.733 1.6110 -1.1694 0.5076 + 4510TIP3 H268154 11.475 9.912 13.774 0.7283 1.5295 -0.8652 + 4511TIP3 OH268155 1.427 9.176 14.125 0.7746 -0.3400 -0.0874 + 4511TIP3 H168156 1.488 9.144 14.058 -0.1198 0.6756 -1.4251 + 4511TIP3 H268157 1.343 9.183 14.080 -0.5679 -2.3859 1.8833 + 4512TIP3 OH268158 11.572 2.731 12.930 0.1622 -0.0451 -0.3865 + 4512TIP3 H168159 11.559 2.825 12.934 1.6771 0.2042 -0.4693 + 4512TIP3 H268160 11.600 2.707 13.019 -0.0223 -0.3744 -0.4166 + 4513TIP3 OH268161 8.128 4.370 14.156 -0.5404 0.0196 0.0948 + 4513TIP3 H168162 8.139 4.291 14.208 -0.9620 -0.3519 -0.3656 + 4513TIP3 H268163 8.042 4.361 14.116 -0.8811 1.0349 0.5663 + 4514TIP3 OH268164 3.038 4.723 13.547 0.1644 0.0757 -0.2310 + 4514TIP3 H168165 3.102 4.731 13.476 0.0866 2.9846 -0.0837 + 4514TIP3 H268166 3.068 4.785 13.613 -2.3160 0.8843 0.2158 + 4515TIP3 OH268167 2.229 3.983 14.087 -0.2202 0.1956 -0.0818 + 4515TIP3 H168168 2.175 4.028 14.152 -0.0094 -0.4801 0.5749 + 4515TIP3 H268169 2.166 3.944 14.026 -0.4493 -0.0280 0.2986 + 4516TIP3 OH268170 10.564 9.814 11.679 0.0022 0.2982 0.2817 + 4516TIP3 H168171 10.625 9.863 11.733 0.9230 -0.6265 0.1223 + 4516TIP3 H268172 10.483 9.864 11.682 0.8800 1.7723 0.1648 + 4517TIP3 OH268173 11.218 8.550 8.160 0.6232 -0.3959 -0.0983 + 4517TIP3 H168174 11.203 8.460 8.189 1.5944 0.0875 2.1322 + 4517TIP3 H268175 11.151 8.601 8.207 -0.8288 -0.0445 -2.4010 + 4518TIP3 OH268176 6.150 7.652 9.310 0.2487 -0.7538 0.4385 + 4518TIP3 H168177 6.192 7.726 9.268 -0.0338 -1.4752 -1.1648 + 4518TIP3 H268178 6.059 7.680 9.321 0.4339 -0.3744 1.0652 + 4519TIP3 OH268179 11.118 0.122 10.039 0.1751 0.1478 0.1379 + 4519TIP3 H168180 11.204 0.085 10.058 0.6823 0.5495 -1.2236 + 4519TIP3 H268181 11.064 0.098 10.114 1.1784 -1.0783 0.5078 + 4520TIP3 OH268182 7.802 9.670 8.052 0.2497 0.0367 -0.3731 + 4520TIP3 H168183 7.873 9.651 7.991 -0.6413 -4.5060 -0.3432 + 4520TIP3 H268184 7.723 9.661 8.000 -0.4458 -0.5589 0.7562 + 4521TIP3 OH268185 2.225 10.071 9.844 -0.5899 -0.2134 0.9803 + 4521TIP3 H168186 2.295 10.007 9.859 -1.2750 -0.9676 1.0092 + 4521TIP3 H268187 2.159 10.023 9.794 -1.1396 0.4590 1.0560 + 4522TIP3 OH268188 9.146 3.435 15.177 -0.1457 -0.2364 -0.1679 + 4522TIP3 H168189 9.089 3.392 15.241 -0.1816 1.1342 0.7718 + 4522TIP3 H268190 9.097 3.433 15.095 -1.0896 0.0132 0.3842 + 4523TIP3 OH268191 5.111 2.916 14.254 0.0238 0.2025 -0.1021 + 4523TIP3 H168192 5.036 2.864 14.282 -0.5299 1.8265 1.7021 + 4523TIP3 H268193 5.081 2.962 14.176 -0.2781 -0.4083 -0.3519 + 4524TIP3 OH268194 11.389 6.802 8.912 -0.3795 -0.1647 0.3391 + 4524TIP3 H168195 11.406 6.743 8.838 0.6587 0.9656 -0.3506 + 4524TIP3 H268196 11.395 6.745 8.989 -1.2076 -1.3085 -0.4121 + 4525TIP3 OH268197 10.088 6.924 12.356 0.7513 -0.6547 0.0094 + 4525TIP3 H168198 10.162 6.931 12.295 0.7872 -0.5555 0.0655 + 4525TIP3 H268199 10.087 7.007 12.403 0.5758 -0.6372 -0.0223 + 4526TIP3 OH268200 8.395 9.919 9.747 0.1587 -0.1172 0.0830 + 4526TIP3 H168201 8.323 9.977 9.720 -0.1305 0.3955 1.7853 + 4526TIP3 H268202 8.388 9.843 9.690 -1.4408 0.1549 -0.1280 + 4527TIP3 OH268203 3.759 1.243 10.329 -0.1615 0.8558 0.3771 + 4527TIP3 H168204 3.778 1.245 10.423 -0.3978 1.5406 0.4173 + 4527TIP3 H268205 3.839 1.210 10.289 0.1948 1.2393 0.7618 + 4528TIP3 OH268206 10.314 6.672 15.211 0.0550 0.2245 0.1206 + 4528TIP3 H168207 10.409 6.662 15.215 -0.0901 -0.8361 1.7701 + 4528TIP3 H268208 10.280 6.589 15.243 -1.4519 0.4128 -0.8964 + 4529TIP3 OH268209 10.797 4.392 13.169 0.0680 0.4950 -0.3755 + 4529TIP3 H168210 10.781 4.303 13.198 0.0913 0.9456 1.1171 + 4529TIP3 H268211 10.813 4.385 13.075 -1.8082 -0.8241 -0.6469 + 4530TIP3 OH268212 7.820 0.197 11.199 -0.1237 0.2488 -0.5400 + 4530TIP3 H168213 7.806 0.243 11.117 1.5106 -1.0826 -1.6316 + 4530TIP3 H268214 7.896 0.142 11.183 -0.4767 -0.9435 1.4998 + 4531TIP3 OH268215 3.434 8.025 14.320 -0.4063 -0.5861 0.2277 + 4531TIP3 H168216 3.503 8.090 14.304 -0.3817 -0.7441 -0.3467 + 4531TIP3 H268217 3.479 7.951 14.361 -0.3124 -0.5151 0.2525 + 4532TIP3 OH268218 11.436 8.307 9.010 0.0147 0.1280 -0.8534 + 4532TIP3 H168219 11.499 8.294 9.081 0.4581 0.1126 -1.2482 + 4532TIP3 H268220 11.484 8.353 8.942 -0.7697 1.3311 -0.6309 + 4533TIP3 OH268221 5.727 8.569 13.023 0.3393 -0.7698 -0.3710 + 4533TIP3 H168222 5.747 8.537 12.936 -1.2666 0.8111 -1.3832 + 4533TIP3 H268223 5.770 8.655 13.028 0.5241 -0.8961 0.4416 + 4534TIP3 OH268224 4.587 9.807 13.218 0.2856 -0.3879 0.0175 + 4534TIP3 H168225 4.636 9.728 13.242 -1.6899 -1.8126 -0.3826 + 4534TIP3 H268226 4.495 9.779 13.218 -0.3970 1.6493 -1.1885 + 4535TIP3 OH268227 8.977 10.327 9.626 -0.0399 0.0337 -0.0386 + 4535TIP3 H168228 8.944 10.416 9.613 -1.2720 -0.4043 -0.0547 + 4535TIP3 H268229 9.005 10.299 9.539 3.0161 1.3644 0.3954 + 4536TIP3 OH268230 8.247 3.213 10.746 0.1894 0.5816 -0.2060 + 4536TIP3 H168231 8.278 3.123 10.750 0.2987 0.6178 -0.2387 + 4536TIP3 H268232 8.288 3.250 10.668 -2.2155 -0.2182 -1.9682 + 4537TIP3 OH268233 0.393 7.230 14.600 -0.1378 -0.1821 -0.2033 + 4537TIP3 H168234 0.397 7.285 14.522 -2.3702 -0.7808 -0.8312 + 4537TIP3 H268235 0.421 7.287 14.671 -1.3085 1.4762 -0.9872 + 4538TIP3 OH268236 2.900 1.416 13.444 0.2683 -0.0322 0.2987 + 4538TIP3 H168237 2.969 1.406 13.378 1.1470 -2.5163 1.4601 + 4538TIP3 H268238 2.947 1.418 13.528 -0.9893 -1.1184 1.0795 + 4539TIP3 OH268239 9.077 1.568 12.194 0.1081 0.0599 0.4130 + 4539TIP3 H168240 9.081 1.662 12.174 0.5259 -0.1883 -0.7610 + 4539TIP3 H268241 9.076 1.526 12.108 0.7673 -1.0431 0.9320 + 4540TIP3 OH268242 6.550 3.893 11.505 0.2306 0.2648 -0.2091 + 4540TIP3 H168243 6.490 3.961 11.473 0.5731 0.2706 -0.8458 + 4540TIP3 H268244 6.629 3.940 11.529 -0.4003 0.4181 1.7587 + 4541TIP3 OH268245 3.932 5.582 13.161 0.2988 0.1972 0.3227 + 4541TIP3 H168246 3.990 5.613 13.092 -0.0717 0.2041 0.0082 + 4541TIP3 H268247 3.931 5.653 13.225 0.1287 0.4772 0.0158 + 4542TIP3 OH268248 10.420 1.294 8.998 0.1354 -0.0912 -0.4903 + 4542TIP3 H168249 10.502 1.246 8.990 1.8532 2.3640 1.0283 + 4542TIP3 H268250 10.376 1.254 9.073 -0.5200 -1.8897 -1.7400 + 4543TIP3 OH268251 2.766 2.718 15.208 -0.1453 -0.0882 -0.0530 + 4543TIP3 H168252 2.837 2.765 15.251 -2.2524 1.9471 1.4070 + 4543TIP3 H268253 2.769 2.630 15.245 1.5870 -0.0689 -0.0670 + 4544TIP3 OH268254 5.772 4.859 12.477 0.5169 0.2657 0.2037 + 4544TIP3 H168255 5.700 4.803 12.451 0.1359 0.9713 -0.3003 + 4544TIP3 H268256 5.794 4.832 12.566 -0.2334 -0.0860 0.2826 + 4545TIP3 OH268257 6.287 8.212 13.514 -0.4513 -0.2713 -0.2666 + 4545TIP3 H168258 6.298 8.199 13.420 -0.8028 0.3931 -0.4065 + 4545TIP3 H268259 6.213 8.271 13.522 0.2299 0.5224 0.3866 + 4546TIP3 OH268260 5.039 1.065 11.673 -0.2017 0.2133 -0.1335 + 4546TIP3 H168261 5.010 1.122 11.743 0.9836 -0.0042 0.5694 + 4546TIP3 H268262 5.013 0.977 11.700 2.8025 -0.2990 1.5895 + 4547TIP3 OH268263 11.290 4.376 8.319 -0.4982 -0.2840 0.6915 + 4547TIP3 H168264 11.350 4.303 8.302 -0.5024 0.0327 -0.8315 + 4547TIP3 H268265 11.331 4.424 8.391 -0.4625 -1.7343 1.6713 + 4548TIP3 OH268266 11.507 5.423 7.296 -0.0232 -0.4277 -0.3727 + 4548TIP3 H168267 11.583 5.383 7.337 0.8690 1.6152 0.1125 + 4548TIP3 H268268 11.444 5.433 7.368 0.6261 0.9950 0.0398 + 4549TIP3 OH268269 3.590 4.655 8.756 -0.4681 0.0797 -0.4184 + 4549TIP3 H168270 3.599 4.567 8.720 2.0983 1.5330 -3.9941 + 4549TIP3 H268271 3.675 4.673 8.796 -0.3986 1.3393 -1.0512 + 4550TIP3 OH268272 1.738 4.958 8.807 -0.0410 0.0314 -0.1862 + 4550TIP3 H168273 1.722 4.999 8.722 -0.2192 1.6505 0.5844 + 4550TIP3 H268274 1.833 4.963 8.818 0.2384 -2.0621 -1.1445 + 4551TIP3 OH268275 10.591 0.777 9.838 -0.5339 0.1596 0.4076 + 4551TIP3 H168276 10.638 0.855 9.866 -0.4505 0.1275 0.3585 + 4551TIP3 H268277 10.596 0.717 9.912 -0.7650 0.2751 0.5181 + 4552TIP3 OH268278 1.105 10.311 9.726 0.6486 0.3775 -0.0636 + 4552TIP3 H168279 1.024 10.354 9.700 0.9728 1.2873 0.3950 + 4552TIP3 H268280 1.135 10.360 9.803 2.1882 0.7449 -0.8529 + 4553TIP3 OH268281 7.725 3.680 10.619 -0.3596 0.4397 -0.0728 + 4553TIP3 H168282 7.758 3.592 10.603 1.7248 0.6932 2.2166 + 4553TIP3 H268283 7.768 3.734 10.552 -0.4420 -0.0583 -0.5322 + 4554TIP3 OH268284 6.809 4.459 13.574 0.3434 0.2892 0.3596 + 4554TIP3 H168285 6.731 4.452 13.629 0.2082 -0.4542 0.0787 + 4554TIP3 H268286 6.828 4.370 13.548 2.1110 0.2658 1.5502 + 4555TIP3 OH268287 0.940 0.071 8.893 0.5977 -0.4238 0.1215 + 4555TIP3 H168288 1.001 0.143 8.907 0.2077 0.1816 -1.1668 + 4555TIP3 H268289 0.861 0.097 8.939 0.4442 -0.0047 -0.3761 + 4556TIP3 OH268290 6.292 9.244 10.288 0.3603 -0.5911 -0.5534 + 4556TIP3 H168291 6.289 9.332 10.250 -1.0392 -0.7017 -0.7528 + 4556TIP3 H268292 6.276 9.258 10.381 -1.8851 -0.7480 -0.8559 + 4557TIP3 OH268293 9.247 8.824 11.974 -0.1722 0.1369 0.3179 + 4557TIP3 H168294 9.216 8.885 11.906 -3.6024 -3.1040 -1.3774 + 4557TIP3 H268295 9.342 8.833 11.973 -0.3895 4.5825 -0.4926 + 4558TIP3 OH268296 8.251 1.474 9.982 -0.1820 0.0541 0.3433 + 4558TIP3 H168297 8.159 1.479 9.956 -0.2012 0.2563 0.4462 + 4558TIP3 H268298 8.260 1.541 10.050 0.7415 2.0624 -1.6685 + 4559TIP3 OH268299 5.643 8.431 12.011 -0.3208 0.0651 0.2614 + 4559TIP3 H168300 5.582 8.462 11.943 0.8088 -2.5507 -2.1574 + 4559TIP3 H268301 5.714 8.495 12.011 -0.1264 -0.1074 -1.4268 + 4560TIP3 OH268302 1.969 2.408 8.727 0.5729 0.1642 0.1124 + 4560TIP3 H168303 2.049 2.441 8.686 0.7784 -0.6029 -0.1173 + 4560TIP3 H268304 1.928 2.486 8.764 0.7241 0.7832 -0.9713 + 4561TIP3 OH268305 11.141 8.793 13.611 -0.4507 -0.3886 0.0424 + 4561TIP3 H168306 11.111 8.711 13.572 -1.0835 0.3099 -0.9846 + 4561TIP3 H268307 11.065 8.826 13.659 -0.2472 -0.3304 0.3230 + 4562TIP3 OH268308 9.827 9.279 9.539 0.5568 -0.0433 -0.4374 + 4562TIP3 H168309 9.832 9.208 9.603 0.2716 0.1478 -0.2000 + 4562TIP3 H268310 9.746 9.262 9.491 2.0344 -1.6605 -2.5238 + 4563TIP3 OH268311 11.565 1.564 8.030 0.1364 -0.0536 0.4697 + 4563TIP3 H168312 11.557 1.470 8.049 -1.4680 -0.0729 -0.1425 + 4563TIP3 H268313 11.489 1.584 7.977 1.2989 1.2931 -0.7685 + 4564TIP3 OH268314 4.585 6.401 9.428 0.3450 0.2437 0.2890 + 4564TIP3 H168315 4.648 6.424 9.360 -0.9989 -0.2492 -1.2039 + 4564TIP3 H268316 4.524 6.341 9.384 -1.4940 1.1493 1.4774 + 4565TIP3 OH268317 3.186 7.730 11.119 -0.4005 0.7575 0.2429 + 4565TIP3 H168318 3.108 7.707 11.068 0.5252 -0.9716 -0.4775 + 4565TIP3 H268319 3.251 7.755 11.054 0.4298 -0.3435 0.6199 + 4566TIP3 OH268320 0.389 7.896 10.467 -0.4529 0.2230 0.2006 + 4566TIP3 H168321 0.431 7.833 10.526 0.3067 1.1146 0.6364 + 4566TIP3 H268322 0.392 7.854 10.381 -1.8073 -1.2019 0.8088 + 4567TIP3 OH268323 2.716 0.471 9.921 -0.1339 0.0321 -0.1123 + 4567TIP3 H168324 2.643 0.441 9.975 0.1501 -1.1412 -0.3618 + 4567TIP3 H268325 2.685 0.553 9.882 -1.3571 -0.4980 -0.2889 + 4568TIP3 OH268326 9.021 5.177 9.204 -0.2040 -0.6352 0.0033 + 4568TIP3 H168327 9.107 5.215 9.188 -0.6246 0.8206 0.9758 + 4568TIP3 H268328 9.009 5.183 9.299 -2.3933 1.6556 -0.3093 + 4569TIP3 OH268329 2.199 2.496 9.811 -0.4230 -0.5133 0.3438 + 4569TIP3 H168330 2.170 2.570 9.758 0.5115 -0.9444 -0.8320 + 4569TIP3 H268331 2.187 2.420 9.754 0.1180 -1.0601 0.9358 + 4570TIP3 OH268332 3.563 4.472 8.370 -0.4460 0.2610 0.0484 + 4570TIP3 H168333 3.516 4.554 8.357 -1.2602 -0.0299 1.0072 + 4570TIP3 H268334 3.566 4.461 8.465 -2.2329 -1.8301 -0.0355 + 4571TIP3 OH268335 9.107 6.908 12.413 -0.0587 -0.1021 0.0451 + 4571TIP3 H168336 9.146 6.837 12.465 1.3987 0.5184 -0.1439 + 4571TIP3 H268337 9.064 6.964 12.478 -1.0141 -1.0131 0.2173 + 4572TIP3 OH268338 2.543 2.042 12.700 0.5384 0.0162 -0.2413 + 4572TIP3 H168339 2.480 2.082 12.761 0.1061 -0.8944 -0.0811 + 4572TIP3 H268340 2.491 2.021 12.623 0.4601 -1.4108 0.1724 + 4573TIP3 OH268341 2.561 8.443 8.959 -0.2212 -0.3680 0.2852 + 4573TIP3 H168342 2.624 8.374 8.939 -0.3388 -0.7564 1.2090 + 4573TIP3 H268343 2.510 8.452 8.878 1.1156 0.0878 -0.5551 + 4574TIP3 OH268344 3.782 9.651 9.150 -0.3590 0.2088 0.6521 + 4574TIP3 H168345 3.742 9.568 9.122 -0.3350 0.4600 -0.1422 + 4574TIP3 H268346 3.870 9.627 9.178 -0.7997 -0.2357 1.7133 + 4575TIP3 OH268347 3.305 10.616 13.593 0.1213 0.7805 0.0233 + 4575TIP3 H168348 3.368 10.670 13.546 -0.2495 -0.7280 -2.3499 + 4575TIP3 H268349 3.359 10.548 13.634 0.2210 0.5957 -0.4073 + 4576TIP3 OH268350 8.787 10.531 11.786 0.1399 0.0892 -0.0512 + 4576TIP3 H168351 8.834 10.471 11.729 2.3685 1.3464 0.3526 + 4576TIP3 H268352 8.830 10.522 11.871 -1.4791 0.0820 0.8082 + 4577TIP3 OH268353 10.745 8.375 13.786 0.2402 0.0704 -0.6612 + 4577TIP3 H168354 10.678 8.329 13.836 1.5520 0.0744 1.2334 + 4577TIP3 H268355 10.825 8.325 13.800 1.0705 1.2116 -1.0946 + 4578TIP3 OH268356 1.136 0.932 8.519 -0.4992 0.3297 0.1775 + 4578TIP3 H168357 1.078 1.004 8.544 -0.1706 -0.0716 2.2240 + 4578TIP3 H268358 1.217 0.948 8.567 -0.4526 -1.4378 0.7584 + 4579TIP3 OH268359 9.085 6.255 12.077 0.2560 -0.0837 -0.2280 + 4579TIP3 H168360 9.142 6.327 12.105 -1.5904 0.7765 1.6897 + 4579TIP3 H268361 9.074 6.202 12.156 0.7478 -1.9494 -1.3481 + 4580TIP3 OH268362 7.844 8.432 11.951 -0.7125 -0.4394 0.0739 + 4580TIP3 H168363 7.800 8.356 11.989 -0.9454 -1.4139 -1.9749 + 4580TIP3 H268364 7.936 8.420 11.973 -0.6769 -1.6132 -0.6601 + 4581TIP3 OH268365 2.495 5.561 9.143 0.2604 0.4778 -0.1508 + 4581TIP3 H168366 2.525 5.630 9.203 -2.2483 -1.0834 3.1832 + 4581TIP3 H268367 2.407 5.588 9.118 0.3001 -0.1962 -1.0507 + 4582TIP3 OH268368 6.848 9.373 10.972 0.5274 0.1137 0.5753 + 4582TIP3 H168369 6.881 9.414 11.051 0.8847 -0.2815 0.6331 + 4582TIP3 H268370 6.895 9.290 10.966 0.3659 0.0547 0.0529 + 4583TIP3 OH268371 7.613 2.401 9.832 0.6608 0.4452 -0.0156 + 4583TIP3 H168372 7.660 2.338 9.887 1.2699 -0.5331 -1.5970 + 4583TIP3 H268373 7.647 2.486 9.860 1.1311 -0.0449 0.9566 + 4584TIP3 OH268374 3.034 4.589 7.930 -0.0586 0.1781 0.1682 + 4584TIP3 H168375 3.055 4.681 7.948 1.2112 -0.3058 1.3482 + 4584TIP3 H268376 2.955 4.572 7.981 -0.0316 0.4821 0.3116 + 4585TIP3 OH268377 3.130 7.707 7.400 -0.5842 -0.0139 0.1667 + 4585TIP3 H168378 3.061 7.719 7.335 1.0835 0.9401 -1.5529 + 4585TIP3 H268379 3.110 7.770 7.469 -1.7406 -0.1900 0.0132 + 4586TIP3 OH268380 1.959 1.123 7.488 -0.1545 0.2289 -0.1751 + 4586TIP3 H168381 2.003 1.169 7.416 1.2999 -0.3962 0.2841 + 4586TIP3 H268382 2.021 1.127 7.561 -1.7920 1.2671 1.2443 + 4587TIP3 OH268383 2.224 2.389 14.984 -0.0501 0.5809 -0.1567 + 4587TIP3 H168384 2.245 2.472 15.028 -0.0030 0.0089 0.9439 + 4587TIP3 H268385 2.147 2.357 15.030 -0.7946 0.5892 -1.3800 + 4588TIP3 OH268386 3.693 8.217 9.639 -0.2099 0.3760 0.4618 + 4588TIP3 H168387 3.686 8.147 9.574 -0.8533 0.9694 -0.1192 + 4588TIP3 H268388 3.760 8.186 9.700 -1.3042 -1.2860 0.8850 + 4589TIP3 OH268389 6.795 3.763 10.639 -0.9157 -0.1569 0.2567 + 4589TIP3 H168390 6.758 3.734 10.555 -3.9773 0.1329 1.3971 + 4589TIP3 H268391 6.743 3.840 10.662 -1.2672 -1.1688 3.1746 + 4590TIP3 OH268392 3.669 10.184 12.478 0.4363 -0.1385 -0.0081 + 4590TIP3 H168393 3.754 10.225 12.467 0.6004 -0.4778 -0.0250 + 4590TIP3 H268394 3.625 10.198 12.394 0.1550 0.7521 0.2786 + 4591TIP3 OH268395 10.424 11.311 7.799 -0.2826 -0.6107 0.9117 + 4591TIP3 H168396 10.383 11.234 7.839 0.5019 -1.5062 0.0241 + 4591TIP3 H268397 10.503 11.326 7.851 -1.6292 1.1036 2.6084 + 4592TIP3 OH268398 10.522 6.086 8.298 -0.0454 -0.5439 0.6151 + 4592TIP3 H168399 10.468 6.152 8.343 -1.4242 -2.0545 1.2704 + 4592TIP3 H268400 10.557 6.032 8.369 1.5031 -0.2309 0.1192 + 4593TIP3 OH268401 2.353 0.813 13.982 0.0539 -0.4554 0.4221 + 4593TIP3 H168402 2.301 0.813 13.902 0.1374 0.1155 0.3675 + 4593TIP3 H268403 2.424 0.875 13.965 0.0039 -0.2373 0.9824 + 4594TIP3 OH268404 2.544 3.397 8.691 0.1950 -0.1688 0.8006 + 4594TIP3 H168405 2.595 3.336 8.638 1.5924 0.2290 1.6513 + 4594TIP3 H268406 2.511 3.343 8.763 -0.5547 -0.4061 0.2971 + 4595TIP3 OH268407 5.153 1.673 13.360 0.3505 0.1698 -0.3781 + 4595TIP3 H168408 5.225 1.639 13.413 1.1857 -0.6105 -1.9351 + 4595TIP3 H268409 5.136 1.605 13.296 -0.1309 1.3514 -1.5574 + 4596TIP3 OH268410 2.098 6.627 11.742 -0.3090 0.3390 0.4911 + 4596TIP3 H168411 2.040 6.695 11.708 1.3968 0.6471 -2.1386 + 4596TIP3 H268412 2.165 6.676 11.790 0.4589 0.5243 -0.7051 + 4597TIP3 OH268413 10.321 1.601 14.443 -0.0581 -0.2707 -0.7941 + 4597TIP3 H168414 10.315 1.696 14.430 2.0750 -0.2253 -1.8872 + 4597TIP3 H268415 10.269 1.584 14.522 1.1184 2.0926 0.5943 + 4598TIP3 OH268416 11.156 10.638 10.178 0.2012 -0.1527 0.0212 + 4598TIP3 H168417 11.190 10.721 10.212 0.9709 -0.5633 0.2741 + 4598TIP3 H268418 11.132 10.657 10.088 -0.6004 0.6074 0.3887 + 4599TIP3 OH268419 7.345 6.781 9.466 -0.0445 0.0904 -0.0955 + 4599TIP3 H168420 7.307 6.864 9.439 -1.0638 -0.0391 0.8687 + 4599TIP3 H268421 7.277 6.716 9.446 0.6683 -0.4980 -0.6771 + 4600TIP3 OH268422 3.167 1.917 12.002 0.4106 -0.3622 -0.0429 + 4600TIP3 H168423 3.085 1.899 12.050 -0.6582 1.8500 -0.9013 + 4600TIP3 H268424 3.226 1.951 12.069 -1.1453 2.9352 -0.1497 + 4601TIP3 OH268425 10.840 10.164 10.669 0.0740 -1.0778 0.0059 + 4601TIP3 H168426 10.761 10.218 10.665 -0.0438 -1.2641 -0.1692 + 4601TIP3 H268427 10.858 10.154 10.762 -0.2204 -1.1993 0.0498 + 4602TIP3 OH268428 6.126 5.574 7.671 0.0126 -0.2437 0.0837 + 4602TIP3 H168429 6.030 5.567 7.674 -0.2369 2.6275 1.4221 + 4602TIP3 H268430 6.157 5.489 7.703 -2.0619 -1.1113 -0.0620 + 4603TIP3 OH268431 6.693 0.257 13.298 0.1876 0.4809 0.2432 + 4603TIP3 H168432 6.725 0.315 13.368 -1.5376 -1.1050 2.4850 + 4603TIP3 H268433 6.606 0.291 13.278 0.7513 1.0474 -1.3638 + 4604TIP3 OH268434 7.386 4.620 9.610 -0.7360 -0.2366 0.6713 + 4604TIP3 H168435 7.453 4.672 9.654 0.2998 0.3116 -1.4301 + 4604TIP3 H268436 7.313 4.680 9.598 -0.1049 0.3452 -0.4309 + 4605TIP3 OH268437 8.617 9.268 12.488 0.0100 -0.1998 0.0610 + 4605TIP3 H168438 8.668 9.242 12.411 0.4377 -0.1563 0.3249 + 4605TIP3 H268439 8.527 9.275 12.456 0.1898 -0.1386 -0.4459 + 4606TIP3 OH268440 0.002 6.290 14.411 0.0031 -0.4615 0.5446 + 4606TIP3 H168441 0.014 6.310 14.504 0.0648 -1.1774 0.6941 + 4606TIP3 H268442 0.033 6.200 14.402 0.0383 -0.3783 -0.1808 + 4607TIP3 OH268443 0.557 3.320 13.050 -0.3937 0.1230 0.2872 + 4607TIP3 H168444 0.601 3.386 12.996 -0.8535 0.4475 0.3080 + 4607TIP3 H268445 0.600 3.238 13.026 0.9140 0.5617 1.0372 + 4608TIP3 OH268446 4.900 8.757 14.138 0.2261 -0.3568 0.1691 + 4608TIP3 H168447 4.970 8.706 14.097 0.5161 -0.6082 0.9438 + 4608TIP3 H268448 4.893 8.836 14.085 0.1726 -0.9438 -0.7078 + 4609TIP3 OH268449 3.424 9.812 8.658 -0.4025 0.6699 -0.2014 + 4609TIP3 H168450 3.416 9.724 8.621 -1.4734 1.0586 -0.9790 + 4609TIP3 H268451 3.507 9.845 8.624 0.1305 -0.1271 0.3103 + 4610TIP3 OH268452 0.931 3.307 13.368 0.3308 -0.0488 -0.0652 + 4610TIP3 H168453 0.871 3.262 13.308 2.0080 0.9973 -2.7022 + 4610TIP3 H268454 0.988 3.237 13.401 -0.3036 -0.5697 -0.0515 + 4611TIP3 OH268455 2.320 5.862 7.555 -0.1311 -0.3750 -1.0820 + 4611TIP3 H168456 2.380 5.901 7.618 1.4495 -0.7585 -2.2761 + 4611TIP3 H268457 2.264 5.804 7.607 0.7057 -0.2085 0.0349 + 4612TIP3 OH268458 0.305 3.201 14.925 -0.2101 0.3192 0.0055 + 4612TIP3 H168459 0.339 3.180 15.012 2.1475 0.4204 -0.8201 + 4612TIP3 H268460 0.271 3.291 14.934 -1.8166 -0.3645 1.2479 + 4613TIP3 OH268461 7.057 3.526 10.004 -0.3819 0.2029 0.4807 + 4613TIP3 H168462 7.062 3.487 9.917 -2.1629 0.9202 -0.0051 + 4613TIP3 H268463 6.990 3.475 10.050 1.4126 -0.9735 1.9256 + 4614TIP3 OH268464 1.791 6.512 13.390 -0.4062 -0.2026 0.3699 + 4614TIP3 H168465 1.791 6.479 13.300 -1.9343 -0.2246 0.3437 + 4614TIP3 H268466 1.865 6.572 13.394 -0.7120 0.3156 -1.1081 + 4615TIP3 OH268467 11.396 3.177 12.905 -0.5602 0.4459 -0.1916 + 4615TIP3 H168468 11.311 3.134 12.905 0.1011 -0.9336 -0.0021 + 4615TIP3 H268469 11.395 3.235 12.829 -1.8827 0.9431 0.1790 + 4616TIP3 OH268470 5.433 2.567 9.818 0.9017 -0.1337 0.0542 + 4616TIP3 H168471 5.349 2.530 9.791 -0.0574 1.1417 1.1787 + 4616TIP3 H268472 5.486 2.491 9.842 1.1472 -1.2017 -3.3435 + 4617TIP3 OH268473 9.131 4.455 9.182 0.2387 -0.0486 -0.3627 + 4617TIP3 H168474 9.220 4.444 9.213 -0.3234 -1.6047 0.8590 + 4617TIP3 H268475 9.088 4.507 9.250 -0.7167 -2.5588 1.1035 + 4618TIP3 OH268476 10.288 9.098 8.525 0.0000 -0.0150 0.5725 + 4618TIP3 H168477 10.216 9.041 8.551 -0.7632 0.8398 0.3870 + 4618TIP3 H268478 10.250 9.186 8.526 0.1149 0.1852 -2.6467 + 4619TIP3 OH268479 6.798 6.452 14.466 -0.3027 0.0218 0.1704 + 4619TIP3 H168480 6.892 6.440 14.455 -0.0253 0.9225 1.3068 + 4619TIP3 H268481 6.787 6.547 14.474 -1.3653 -0.0419 -0.3570 + 4620TIP3 OH268482 3.456 4.755 10.959 0.2127 -0.0231 0.1591 + 4620TIP3 H168483 3.366 4.729 10.980 0.6483 -2.4111 -0.6417 + 4620TIP3 H268484 3.447 4.841 10.916 -1.8070 -0.7183 -0.9442 + 4621TIP3 OH268485 5.872 9.192 13.500 0.2318 0.1063 0.4208 + 4621TIP3 H168486 5.841 9.150 13.580 0.0634 0.4971 0.5626 + 4621TIP3 H268487 5.939 9.254 13.529 -0.3172 0.7482 0.3385 + 4622TIP3 OH268488 10.463 3.862 10.779 -0.0442 0.1293 -0.5839 + 4622TIP3 H168489 10.504 3.785 10.819 0.9311 0.5092 -0.8208 + 4622TIP3 H268490 10.453 3.839 10.686 -2.5347 -0.8489 -0.1529 + 4623TIP3 OH268491 4.313 8.565 8.752 0.3287 0.2195 -0.0539 + 4623TIP3 H168492 4.290 8.597 8.665 -0.2920 0.8910 0.3496 + 4623TIP3 H268493 4.347 8.477 8.736 0.5314 0.4543 -1.0059 + 4624TIP3 OH268494 0.668 6.607 11.579 -0.2021 0.4583 0.4319 + 4624TIP3 H168495 0.651 6.524 11.624 -0.8815 -0.6525 -1.7593 + 4624TIP3 H268496 0.580 6.640 11.558 0.1034 0.2632 -1.2333 + 4625TIP3 OH268497 6.123 5.879 12.317 0.1802 -0.0599 0.2373 + 4625TIP3 H168498 6.063 5.832 12.375 -0.3544 1.3260 0.8667 + 4625TIP3 H268499 6.210 5.862 12.352 -0.0224 -0.3509 0.6022 + 4626TIP3 OH268500 6.683 3.499 13.209 -0.0874 -0.8982 -0.1812 + 4626TIP3 H168501 6.716 3.466 13.292 1.9346 -0.5513 -0.7713 + 4626TIP3 H268502 6.757 3.489 13.149 -0.6489 1.1796 -1.3117 + 4627TIP3 OH268503 9.535 1.569 13.589 -0.4721 -0.4104 -0.4508 + 4627TIP3 H168504 9.483 1.488 13.583 -0.3299 -0.4589 -1.2322 + 4627TIP3 H268505 9.613 1.543 13.638 -1.1033 -0.3769 0.5869 + 4628TIP3 OH268506 4.681 4.936 13.067 0.2234 -0.5857 0.2476 + 4628TIP3 H168507 4.660 5.015 13.017 -0.4258 -0.1623 1.1382 + 4628TIP3 H268508 4.629 4.946 13.148 -1.5063 -2.8992 -0.4745 + 4629TIP3 OH268509 8.029 8.095 10.588 0.3776 -0.1677 -0.5713 + 4629TIP3 H168510 7.983 8.157 10.645 1.0157 -0.1781 -0.0448 + 4629TIP3 H268511 8.019 8.010 10.631 4.0772 0.3247 1.6435 + 4630TIP3 OH268512 10.108 3.152 11.146 -0.1255 -0.4003 -0.3785 + 4630TIP3 H168513 10.048 3.205 11.199 1.8342 2.0925 -0.4469 + 4630TIP3 H268514 10.059 3.134 11.066 -1.1286 0.8311 -0.0793 + 4631TIP3 OH268515 0.890 4.376 7.798 0.0834 0.6249 0.4190 + 4631TIP3 H168516 0.957 4.327 7.750 -0.3755 -1.0953 1.4428 + 4631TIP3 H268517 0.829 4.406 7.731 -0.0353 -0.9020 -0.2006 + 4632TIP3 OH268518 5.958 1.366 7.816 -0.3252 -0.3714 0.1497 + 4632TIP3 H168519 5.890 1.299 7.813 0.1906 -0.9914 -4.2346 + 4632TIP3 H268520 5.915 1.446 7.786 0.1108 0.1277 0.8277 + 4633TIP3 OH268521 3.699 10.758 12.159 0.3708 0.4221 0.2699 + 4633TIP3 H168522 3.678 10.809 12.238 0.0250 -0.3375 0.6835 + 4633TIP3 H268523 3.660 10.808 12.087 0.2019 0.8381 0.6477 + 4634TIP3 OH268524 10.478 8.273 12.863 -0.1505 0.5570 0.0101 + 4634TIP3 H168525 10.433 8.211 12.806 -0.4119 0.9431 -0.2096 + 4634TIP3 H268526 10.408 8.313 12.915 0.1407 -0.1999 1.0173 + 4635TIP3 OH268527 1.829 3.224 9.510 -0.0911 0.3210 0.2385 + 4635TIP3 H168528 1.744 3.269 9.500 -0.8882 -1.0444 0.6543 + 4635TIP3 H268529 1.836 3.206 9.604 -0.3765 -1.4759 -0.0500 + 4636TIP3 OH268530 2.679 6.765 7.690 0.0890 0.0232 -0.1238 + 4636TIP3 H168531 2.692 6.714 7.610 0.7993 0.5935 -0.3821 + 4636TIP3 H268532 2.589 6.795 7.685 0.7318 1.8428 -1.7932 + 4637TIP3 OH268533 1.432 5.950 10.630 0.4184 0.1277 0.2623 + 4637TIP3 H168534 1.469 5.862 10.637 -0.1260 -0.0657 0.8420 + 4637TIP3 H268535 1.460 5.982 10.544 -1.1149 -1.4149 -0.8562 + 4638TIP3 OH268536 2.701 4.208 12.907 -0.1322 0.4900 -0.5398 + 4638TIP3 H168537 2.671 4.215 12.816 0.5150 1.1138 -0.7116 + 4638TIP3 H268538 2.667 4.287 12.950 -0.9389 -0.0958 -0.0877 + 4639TIP3 OH268539 3.089 11.236 11.485 -0.3864 0.4909 0.1920 + 4639TIP3 H168540 3.142 11.313 11.465 0.6502 0.4069 2.2823 + 4639TIP3 H268541 3.009 11.272 11.524 -0.3791 0.5345 0.1675 + 4640TIP3 OH268542 7.842 4.233 12.596 0.2806 0.1717 0.4492 + 4640TIP3 H168543 7.873 4.211 12.683 1.2200 -0.9187 -0.1273 + 4640TIP3 H268544 7.810 4.150 12.560 -0.0063 0.5798 -0.2712 + 4641TIP3 OH268545 5.178 10.349 11.681 -0.4542 -0.0941 0.4070 + 4641TIP3 H168546 5.128 10.267 11.688 -0.0752 -0.5123 -1.3534 + 4641TIP3 H268547 5.193 10.360 11.587 -1.2025 2.4558 0.5328 + 4642TIP3 OH268548 1.825 8.591 8.494 0.0865 -0.3261 -0.1756 + 4642TIP3 H168549 1.780 8.587 8.578 -1.9008 -0.6683 -1.1915 + 4642TIP3 H268550 1.811 8.681 8.465 0.0937 -0.4232 -0.4787 + 4643TIP3 OH268551 1.008 4.628 11.808 0.0316 0.6635 -0.6326 + 4643TIP3 H168552 1.035 4.719 11.813 -1.0202 0.9158 2.2970 + 4643TIP3 H268553 0.917 4.632 11.778 -1.1915 0.9966 2.6630 + 4644TIP3 OH268554 9.178 10.493 10.160 0.0511 -0.2577 -0.0226 + 4644TIP3 H168555 9.210 10.581 10.179 -3.5673 0.8339 1.8293 + 4644TIP3 H268556 9.158 10.494 10.067 2.2642 -0.0190 -0.5630 + 4645TIP3 OH268557 2.845 3.978 8.898 -0.1937 -0.4349 0.5502 + 4645TIP3 H168558 2.925 3.941 8.934 0.3503 0.0395 -0.1462 + 4645TIP3 H268559 2.852 3.966 8.803 -0.2273 0.9623 0.3404 + 4646TIP3 OH268560 11.306 5.301 8.842 -0.1227 0.0388 0.7027 + 4646TIP3 H168561 11.285 5.268 8.755 1.1365 1.4892 -0.1937 + 4646TIP3 H268562 11.233 5.272 8.897 -0.6329 -1.4213 -0.6873 + 4647TIP3 OH268563 9.558 6.737 9.020 -0.1432 -0.2203 0.1246 + 4647TIP3 H168564 9.613 6.751 8.942 -1.5064 1.8151 -0.5716 + 4647TIP3 H268565 9.591 6.801 9.084 -0.3259 -0.4716 0.4707 + 4648TIP3 OH268566 7.776 10.359 12.868 -0.0462 0.1717 -0.7227 + 4648TIP3 H168567 7.735 10.339 12.784 -0.9303 -1.2750 -0.0034 + 4648TIP3 H268568 7.726 10.433 12.903 -1.8131 -1.2413 -0.0894 + 4649TIP3 OH268569 9.048 1.622 8.342 0.2684 -0.3517 -0.1377 + 4649TIP3 H168570 9.076 1.634 8.433 1.2851 -0.8015 -0.3739 + 4649TIP3 H268571 8.959 1.659 8.339 -0.5388 -2.0164 1.4764 + 4650TIP3 OH268572 10.264 5.785 13.591 -0.0992 0.3152 -0.3396 + 4650TIP3 H168573 10.257 5.860 13.650 0.1481 1.2862 -1.5191 + 4650TIP3 H268574 10.357 5.765 13.588 -0.1788 -0.1611 0.0910 + 4651TIP3 OH268575 6.472 11.101 14.597 -0.3365 0.1753 -0.0156 + 4651TIP3 H168576 6.563 11.122 14.618 -0.0760 0.0171 -0.9236 + 4651TIP3 H268577 6.464 11.007 14.614 -0.2932 0.1658 -0.0477 + 4652TIP3 OH268578 4.480 11.538 10.396 0.1269 -0.0298 -0.3461 + 4652TIP3 H168579 4.457 11.623 10.358 -1.9009 -0.1772 0.4200 + 4652TIP3 H268580 4.418 11.527 10.468 1.3753 -1.4795 0.5596 + 4653TIP3 OH268581 7.221 4.170 11.980 0.5761 -0.0121 -0.9744 + 4653TIP3 H168582 7.274 4.223 12.038 1.1708 0.6029 -2.0628 + 4653TIP3 H268583 7.156 4.230 11.944 0.3406 -0.3409 -1.1125 + 4654TIP3 OH268584 8.320 5.021 10.324 -1.0266 -0.5425 -0.0041 + 4654TIP3 H168585 8.370 4.945 10.293 0.8357 -0.7495 3.1346 + 4654TIP3 H268586 8.373 5.096 10.297 -1.7299 -0.4436 -1.1640 + 4655TIP3 OH268587 4.933 1.406 13.485 -0.4117 -0.0809 -0.2789 + 4655TIP3 H168588 5.000 1.369 13.428 -1.1057 -0.4150 -0.8963 + 4655TIP3 H268589 4.982 1.442 13.559 0.2883 -2.8184 0.7331 + 4656TIP3 OH268590 2.127 11.347 7.807 -0.3750 0.1366 0.0436 + 4656TIP3 H168591 2.061 11.401 7.764 0.6408 -0.0387 -1.8661 + 4656TIP3 H268592 2.207 11.401 7.805 -0.7221 1.1252 3.9527 + 4657TIP3 OH268593 7.452 1.407 8.150 0.2865 0.4387 -0.2527 + 4657TIP3 H168594 7.520 1.349 8.182 -2.2418 -1.8601 1.3261 + 4657TIP3 H268595 7.422 1.366 8.068 -2.6098 -1.6485 1.6723 + 4658TIP3 OH268596 2.912 6.818 10.696 -0.0716 -0.8477 0.2367 + 4658TIP3 H168597 2.977 6.852 10.635 -0.0095 0.3222 0.9305 + 4658TIP3 H268598 2.962 6.789 10.772 -0.3265 -0.0455 0.7260 + 4659TIP3 OH268599 8.527 1.198 10.401 0.2287 -0.2150 0.6848 + 4659TIP3 H168600 8.613 1.235 10.420 0.0435 -0.4528 2.1395 + 4659TIP3 H268601 8.545 1.125 10.342 1.1082 -0.6376 1.4403 + 4660TIP3 OH268602 1.901 5.884 12.996 0.3423 -0.3967 -0.0277 + 4660TIP3 H168603 1.838 5.928 13.052 -0.7858 1.6400 -2.7053 + 4660TIP3 H268604 1.974 5.946 12.988 0.8725 -1.0237 -0.1819 + 4661TIP3 OH268605 0.976 1.228 11.381 0.1494 -0.4661 0.2464 + 4661TIP3 H168606 0.905 1.292 11.375 1.2859 0.8677 0.6992 + 4661TIP3 H268607 0.981 1.191 11.293 -0.3952 0.1980 -0.0783 + 4662TIP3 OH268608 0.227 4.090 11.310 0.1327 0.7497 0.2399 + 4662TIP3 H168609 0.229 4.067 11.403 0.1837 -0.1939 0.0172 + 4662TIP3 H268610 0.315 4.067 11.278 0.8442 3.0207 0.3832 + 4663TIP3 OH268611 9.245 9.125 12.896 -0.4420 0.1259 0.0553 + 4663TIP3 H168612 9.261 9.163 12.982 0.1211 -0.8775 0.4164 + 4663TIP3 H268613 9.195 9.045 12.913 -0.4571 -0.0038 -0.5553 + 4664TIP3 OH268614 2.426 5.850 9.215 -0.1376 -0.0837 -0.1336 + 4664TIP3 H168615 2.518 5.874 9.224 0.1715 -0.8329 -1.1520 + 4664TIP3 H268616 2.381 5.932 9.196 0.8128 -0.1430 -2.9950 + 4665TIP3 OH268617 2.446 6.749 12.614 -0.3032 0.2765 -0.5266 + 4665TIP3 H168618 2.465 6.695 12.691 -0.2922 0.6860 -0.2423 + 4665TIP3 H268619 2.518 6.811 12.609 -0.6600 0.6999 -0.4646 + 4666TIP3 OH268620 4.523 2.226 8.333 -0.2770 -0.0517 0.2714 + 4666TIP3 H168621 4.501 2.235 8.426 -1.2643 0.6849 -0.0114 + 4666TIP3 H268622 4.487 2.305 8.292 0.0833 -0.3990 -0.7508 + 4667TIP3 OH268623 1.771 2.120 11.020 0.3901 0.2209 0.6316 + 4667TIP3 H168624 1.856 2.160 11.040 1.1292 -0.4395 -0.9780 + 4667TIP3 H268625 1.762 2.050 11.084 0.7218 0.7552 1.2735 + 4668TIP3 OH268626 8.330 3.013 9.861 -0.5590 0.4379 0.0421 + 4668TIP3 H168627 8.239 2.985 9.870 -0.7158 0.7568 -0.5010 + 4668TIP3 H268628 8.326 3.085 9.798 -0.0107 0.8813 0.5098 + 4669TIP3 OH268629 3.816 3.822 12.313 -0.2133 0.0658 -0.1836 + 4669TIP3 H168630 3.795 3.754 12.377 0.0856 -0.7406 -0.9244 + 4669TIP3 H268631 3.910 3.837 12.325 0.4975 -2.1247 -2.2913 + 4670TIP3 OH268632 4.493 2.657 8.364 -0.5980 -0.3359 0.1961 + 4670TIP3 H168633 4.484 2.610 8.281 -1.6377 0.9199 -0.4482 + 4670TIP3 H268634 4.558 2.607 8.414 -0.2533 -1.3410 -1.2103 + 4671TIP3 OH268635 2.763 3.820 9.372 -0.3124 0.6129 -0.3098 + 4671TIP3 H168636 2.790 3.883 9.306 -0.5393 0.8377 -0.1895 + 4671TIP3 H268637 2.667 3.823 9.371 -0.3223 0.4301 -0.1510 + 4672TIP3 OH268638 9.206 1.474 10.711 -0.2611 0.5439 0.7596 + 4672TIP3 H168639 9.212 1.570 10.710 -0.5540 0.5544 -0.7025 + 4672TIP3 H268640 9.136 1.453 10.650 0.4299 -0.6389 0.3424 + 4673TIP3 OH268641 1.856 5.048 14.028 -0.0101 -0.6740 0.4096 + 4673TIP3 H168642 1.860 5.144 14.029 1.7551 -0.7139 1.1627 + 4673TIP3 H268643 1.872 5.025 13.937 -0.7366 -0.2617 0.1651 + 4674TIP3 OH268644 4.295 11.238 8.371 0.1090 0.2287 0.2943 + 4674TIP3 H168645 4.269 11.329 8.383 1.9658 1.2618 -2.4643 + 4674TIP3 H268646 4.263 11.216 8.283 -0.3107 -1.8426 0.8995 + 4675TIP3 OH268647 5.787 2.658 8.786 -0.2314 0.1262 0.1727 + 4675TIP3 H168648 5.780 2.701 8.700 -1.9981 -0.4935 -0.0176 + 4675TIP3 H268649 5.775 2.729 8.849 -0.6924 0.3063 -0.1124 + 4676TIP3 OH268650 9.350 10.125 10.466 -0.5895 -0.2616 0.5316 + 4676TIP3 H168651 9.306 10.133 10.382 -1.2943 1.5072 1.0126 + 4676TIP3 H268652 9.339 10.211 10.507 0.8587 -0.6699 1.8880 + 4677TIP3 OH268653 4.451 4.501 11.288 0.5267 0.4934 0.3197 + 4677TIP3 H168654 4.527 4.443 11.281 0.5682 0.5419 0.3748 + 4677TIP3 H268655 4.487 4.584 11.321 0.2636 0.1432 1.5090 + 4678TIP3 OH268656 2.790 0.992 13.225 -0.3405 0.1294 0.2089 + 4678TIP3 H168657 2.763 1.082 13.207 0.0213 1.2524 4.2179 + 4678TIP3 H268658 2.713 0.951 13.264 -0.1847 -0.9895 -0.6157 + 4679TIP3 OH268659 1.439 9.247 8.072 -0.2457 -0.5023 -0.0842 + 4679TIP3 H168660 1.478 9.212 7.992 0.0768 2.5893 -1.4588 + 4679TIP3 H268661 1.345 9.231 8.063 -0.0738 -1.3843 -0.3854 + 4680TIP3 OH268662 10.350 3.071 10.968 0.3135 -0.1150 0.0578 + 4680TIP3 H168663 10.434 3.106 10.998 0.2299 -0.3996 0.6478 + 4680TIP3 H268664 10.287 3.099 11.035 0.0162 -0.2749 -0.1514 + 4681TIP3 OH268665 0.645 4.163 9.712 -0.0857 -0.1988 0.4725 + 4681TIP3 H168666 0.717 4.102 9.695 0.3147 0.5248 -0.4740 + 4681TIP3 H268667 0.650 4.228 9.642 -1.1422 0.3500 0.8747 + 4682TIP3 OH268668 7.268 10.593 11.759 -0.2197 -0.1994 0.2150 + 4682TIP3 H168669 7.219 10.568 11.680 -0.8747 -0.5185 0.7101 + 4682TIP3 H268670 7.200 10.617 11.822 0.3071 0.2018 0.6333 + 4683TIP3 OH268671 2.627 10.343 10.149 -0.5215 -0.0829 0.1998 + 4683TIP3 H168672 2.618 10.320 10.241 -2.2172 0.1246 0.1130 + 4683TIP3 H268673 2.717 10.374 10.141 -1.0031 2.1710 2.3246 + 4684TIP3 OH268674 3.467 7.660 10.060 -0.2035 -0.4952 -0.0348 + 4684TIP3 H168675 3.481 7.675 9.966 0.4424 -0.2458 0.0955 + 4684TIP3 H268676 3.471 7.748 10.098 0.2383 -0.6653 0.3144 + 4685TIP3 OH268677 2.134 7.880 7.739 -0.1907 0.6302 -0.3939 + 4685TIP3 H168678 2.182 7.798 7.737 0.6651 1.0785 0.5912 + 4685TIP3 H268679 2.050 7.860 7.698 -0.6554 -1.1727 1.2452 + 4686TIP3 OH268680 6.783 10.726 7.875 -0.7876 0.7454 -0.2326 + 4686TIP3 H168681 6.792 10.757 7.785 -0.3905 -0.7690 -0.7615 + 4686TIP3 H268682 6.705 10.770 7.909 -1.0106 1.2503 -1.3573 + 4687TIP3 OH268683 2.794 0.385 10.755 -0.3685 -0.0132 0.3352 + 4687TIP3 H168684 2.748 0.466 10.732 -1.4070 -0.6303 0.1772 + 4687TIP3 H268685 2.819 0.346 10.672 -0.8760 -0.4168 0.3687 + 4688TIP3 OH268686 2.959 7.583 10.755 0.0589 0.0765 -0.1788 + 4688TIP3 H168687 2.938 7.503 10.706 0.3054 0.5609 -1.1038 + 4688TIP3 H268688 3.049 7.604 10.728 -0.3214 1.1665 -0.6587 + 4689TIP3 OH268689 3.493 8.523 9.347 0.0197 0.0180 -0.1115 + 4689TIP3 H168690 3.536 8.578 9.412 0.6567 1.7186 -1.8831 + 4689TIP3 H268691 3.460 8.448 9.397 0.3480 1.3026 2.1539 + 4690TIP3 OH268692 0.414 3.663 10.047 -0.1460 0.1689 0.2809 + 4690TIP3 H168693 0.484 3.636 10.107 -1.4673 -1.7159 1.1010 + 4690TIP3 H268694 0.407 3.590 9.985 -1.5841 0.1353 0.4409 + 4691TIP3 OH268695 3.670 0.708 9.869 -0.5618 -0.4872 0.0242 + 4691TIP3 H168696 3.733 0.713 9.797 -0.0930 0.1948 0.4825 + 4691TIP3 H268697 3.585 0.700 9.825 -0.2183 -0.8544 -0.5953 + 4692TIP3 OH268698 4.860 11.427 12.922 -0.0690 0.5217 0.0134 + 4692TIP3 H168699 4.893 11.390 13.004 0.7914 0.4808 -0.3433 + 4692TIP3 H268700 4.936 11.428 12.863 0.0740 3.2946 0.1403 + 4693TIP3 OH268701 2.868 9.718 9.581 0.4748 0.5189 0.0478 + 4693TIP3 H168702 2.835 9.801 9.614 0.3070 -0.0890 1.4795 + 4693TIP3 H268703 2.923 9.742 9.507 -0.7607 1.7752 -0.5071 + 4694TIP3 OH268704 6.263 6.398 9.026 -0.5022 -0.5316 -0.2369 + 4694TIP3 H168705 6.336 6.349 9.063 1.2082 0.3122 -2.3048 + 4694TIP3 H268706 6.229 6.449 9.099 0.9218 -1.0036 0.7947 + 4695TIP3 OH268707 3.979 9.452 10.316 -0.7870 0.4348 -0.6852 + 4695TIP3 H168708 4.012 9.363 10.309 -0.3021 0.3629 1.7237 + 4695TIP3 H268709 4.033 9.502 10.255 0.0740 -0.6474 -0.8404 + 4696TIP3 OH268710 6.627 7.974 13.867 0.4805 0.5749 0.0185 + 4696TIP3 H168711 6.546 8.020 13.843 0.1058 0.1658 0.4795 + 4696TIP3 H268712 6.692 8.006 13.805 -0.3909 -0.2203 -1.3668 + 4697TIP3 OH268713 1.764 11.030 13.550 -0.4738 -0.6132 0.5814 + 4697TIP3 H168714 1.846 11.021 13.598 -0.4681 1.4419 1.0746 + 4697TIP3 H268715 1.784 11.091 13.479 -1.2157 -1.2663 -0.2028 + 4698TIP3 OH268716 9.141 9.843 8.737 -0.6278 -0.6881 0.0183 + 4698TIP3 H168717 9.083 9.919 8.742 0.2240 -0.0783 1.1660 + 4698TIP3 H268718 9.083 9.769 8.716 -1.6451 0.0783 0.0840 + 4699TIP3 OH268719 5.986 5.982 7.333 0.5330 0.1455 0.0425 + 4699TIP3 H168720 6.061 6.024 7.291 0.6110 -0.6245 -0.6083 + 4699TIP3 H268721 5.989 5.892 7.302 -0.0723 -0.1492 0.8246 + 4700TIP3 OH268722 10.024 5.104 8.358 -0.2992 0.5149 -0.4817 + 4700TIP3 H168723 10.107 5.146 8.381 -0.0314 0.5875 -1.5478 + 4700TIP3 H268724 10.044 5.010 8.358 -0.1120 0.5511 -1.1155 + 4701TIP3 OH268725 9.659 3.565 9.010 -0.1887 -0.2232 -0.8060 + 4701TIP3 H168726 9.613 3.488 9.042 1.3335 -1.4659 -1.4313 + 4701TIP3 H268727 9.750 3.550 9.034 0.6658 -0.1816 -3.6633 + 4702TIP3 OH268728 4.031 1.937 12.732 0.7249 -0.1665 0.4448 + 4702TIP3 H168729 4.001 1.938 12.823 -2.4196 -1.9552 -0.4172 + 4702TIP3 H268730 3.968 1.994 12.686 0.0754 -2.0363 -1.0976 + 4703TIP3 OH268731 7.358 0.636 7.991 -0.7287 -0.4388 -0.3364 + 4703TIP3 H168732 7.372 0.728 8.015 0.2595 -0.6877 0.1353 + 4703TIP3 H268733 7.402 0.626 7.907 1.8119 -1.1225 0.9508 + 4704TIP3 OH268734 9.682 0.155 7.541 0.0650 -0.3410 0.6026 + 4704TIP3 H168735 9.632 0.110 7.473 2.7051 -1.8821 -0.4667 + 4704TIP3 H268736 9.729 0.086 7.586 2.4342 1.0883 0.5035 + 4705TIP3 OH268737 11.317 4.735 8.320 0.3112 0.1218 -0.1491 + 4705TIP3 H168738 11.339 4.723 8.228 0.1220 0.8536 -0.2968 + 4705TIP3 H268739 11.224 4.711 8.327 1.1158 -3.3536 0.5503 + 4706TIP3 OH268740 6.568 9.622 9.604 -0.1980 -0.1390 0.2335 + 4706TIP3 H168741 6.554 9.552 9.668 -1.4849 -0.5592 -0.4696 + 4706TIP3 H268742 6.501 9.607 9.537 1.9950 -0.6010 -2.0069 + 4707TIP3 OH268743 8.692 7.401 8.054 0.2629 0.5252 0.2247 + 4707TIP3 H168744 8.669 7.492 8.032 -0.0978 0.4057 0.0975 + 4707TIP3 H268745 8.775 7.386 8.009 2.4550 2.0448 3.3941 + 4708TIP3 OH268746 6.363 2.075 8.528 0.1189 -0.1284 -0.1013 + 4708TIP3 H168747 6.335 2.007 8.590 1.0801 -1.3873 -1.0168 + 4708TIP3 H268748 6.421 2.030 8.467 -0.5482 1.1528 -1.7442 + 4709TIP3 OH268749 8.493 3.765 12.392 0.4516 0.2352 0.3519 + 4709TIP3 H168750 8.555 3.825 12.433 -0.1506 0.7977 0.4568 + 4709TIP3 H268751 8.462 3.709 12.463 1.9650 -1.0793 0.0329 + 4710TIP3 OH268752 2.943 3.090 12.069 -0.5170 -0.1485 -0.6697 + 4710TIP3 H168753 2.849 3.110 12.067 -0.5139 -0.1643 -1.1007 + 4710TIP3 H268754 2.960 3.066 12.160 -0.4671 2.1035 -0.0073 + 4711TIP3 OH268755 3.086 2.260 10.425 -0.6266 0.4738 -0.2346 + 4711TIP3 H168756 3.088 2.354 10.409 0.8429 0.1818 -2.0569 + 4711TIP3 H268757 3.035 2.224 10.353 -1.2169 -0.1609 0.4734 + 4712TIP3 OH268758 1.682 11.363 12.893 0.2656 0.8099 -0.1741 + 4712TIP3 H168759 1.621 11.291 12.906 0.0812 0.7564 -1.2787 + 4712TIP3 H268760 1.646 11.412 12.820 1.7592 0.5416 -1.1276 + 4713TIP3 OH268761 5.315 6.800 13.508 0.3495 -0.3246 0.0226 + 4713TIP3 H168762 5.288 6.804 13.417 0.2566 0.7366 0.0852 + 4713TIP3 H268763 5.245 6.750 13.551 1.2055 -2.2738 -0.7388 + 4714TIP3 OH268764 4.821 7.650 12.106 -0.0983 0.2321 -0.4702 + 4714TIP3 H168765 4.792 7.603 12.185 0.3815 -0.3818 -0.6496 + 4714TIP3 H268766 4.827 7.741 12.134 0.9160 -0.0964 0.4506 + 4715TIP3 OH268767 4.044 5.829 6.292 0.0504 0.2506 -0.0081 + 4715TIP3 H168768 4.011 5.897 6.351 -0.3238 0.5053 -0.5046 + 4715TIP3 H268769 4.138 5.846 6.287 0.2807 -0.4773 1.4098 + 4716TIP3 OH268770 4.421 5.869 6.905 -0.6364 -0.6798 0.3200 + 4716TIP3 H168771 4.422 5.899 6.996 0.4093 1.7711 -0.3956 + 4716TIP3 H268772 4.514 5.863 6.881 -0.8916 -1.6789 -0.4754 + 4717TIP3 OH268773 9.536 9.740 11.627 0.3651 -0.1264 0.0827 + 4717TIP3 H168774 9.524 9.829 11.594 0.8238 0.1906 0.7284 + 4717TIP3 H268775 9.456 9.694 11.604 0.1824 0.4196 -0.3860 + 4718TIP3 OH268776 2.546 3.825 14.067 -0.5081 0.3221 -0.3623 + 4718TIP3 H168777 2.593 3.908 14.081 -1.5672 1.2641 -2.0992 + 4718TIP3 H268778 2.615 3.760 14.056 0.3805 0.5677 2.7050 + 4719TIP3 OH268779 5.920 6.426 10.028 0.5745 -0.7585 0.0680 + 4719TIP3 H168780 5.867 6.461 9.957 -0.5292 -0.5945 0.9556 + 4719TIP3 H268781 5.998 6.482 10.029 -0.4028 0.6491 0.3882 + 4720TIP3 OH268782 1.375 1.317 11.213 -0.1979 -0.3609 0.4784 + 4720TIP3 H168783 1.367 1.256 11.286 0.9532 2.1102 2.8831 + 4720TIP3 H268784 1.469 1.323 11.197 -0.1957 1.3701 0.9366 + 4721TIP3 OH268785 8.107 2.926 7.889 -0.1915 0.1984 0.0083 + 4721TIP3 H168786 8.148 2.932 7.975 1.2319 2.5013 -0.7476 + 4721TIP3 H268787 8.144 2.847 7.849 1.5929 0.8311 0.3431 + 4722TIP3 OH268788 4.031 0.216 13.504 -0.0599 0.0432 -0.0297 + 4722TIP3 H168789 4.063 0.145 13.559 -0.7567 -0.4446 -0.2404 + 4722TIP3 H268790 4.018 0.177 13.418 0.2887 0.6172 -0.3513 + 4723TIP3 OH268791 9.409 10.408 11.697 0.2440 -0.3026 0.1740 + 4723TIP3 H168792 9.319 10.426 11.721 0.8631 -0.2537 2.6627 + 4723TIP3 H268793 9.448 10.368 11.775 2.5183 0.1624 -0.6326 + 4724TIP3 OH268794 5.694 6.771 7.969 -0.1417 0.3679 -0.2185 + 4724TIP3 H168795 5.664 6.754 7.880 -0.3029 1.0706 -0.3003 + 4724TIP3 H268796 5.686 6.687 8.013 1.1901 -0.3244 -1.2246 + 4725TIP3 OH268797 4.051 3.142 11.436 -0.1138 -0.0344 -0.5420 + 4725TIP3 H168798 4.061 3.126 11.529 1.3436 0.0460 -0.6748 + 4725TIP3 H268799 4.136 3.173 11.407 -0.7515 0.6401 -1.7657 + 4726TIP3 OH268800 2.699 5.149 9.781 0.0556 -0.3501 -0.0711 + 4726TIP3 H168801 2.674 5.088 9.851 -0.0956 0.1554 0.3303 + 4726TIP3 H268802 2.673 5.235 9.815 -0.3776 -0.1334 -0.9176 + 4727TIP3 OH268803 3.270 3.561 11.464 0.0413 -0.3939 -0.4078 + 4727TIP3 H168804 3.250 3.472 11.492 0.9370 -0.8921 -1.2479 + 4727TIP3 H268805 3.190 3.591 11.421 -0.0163 -1.1090 -0.8335 + 4728TIP3 OH268806 2.885 4.346 9.963 -0.1811 0.3343 0.3168 + 4728TIP3 H168807 2.897 4.253 9.941 -1.9971 -0.0351 0.7031 + 4728TIP3 H268808 2.856 4.386 9.881 2.9953 1.1658 -0.5492 + 4729TIP3 OH268809 4.393 2.105 12.172 0.1150 -0.4183 0.3605 + 4729TIP3 H168810 4.430 2.036 12.228 -1.1758 -1.7845 -0.4110 + 4729TIP3 H268811 4.461 2.172 12.170 2.5917 -2.7734 -0.9517 + 4730TIP3 OH268812 4.404 2.058 9.545 -0.7570 -0.1039 -0.0610 + 4730TIP3 H168813 4.321 2.069 9.499 -0.8074 -1.6933 -0.3948 + 4730TIP3 H268814 4.382 2.010 9.624 -0.1434 -0.6399 -0.2107 + 4731TIP3 OH268815 11.544 0.941 7.356 -0.4826 -0.0039 -0.5896 + 4731TIP3 H168816 11.530 0.847 7.370 -0.9243 0.4587 2.8720 + 4731TIP3 H268817 11.633 0.957 7.388 -0.1016 0.6543 -1.9207 + 4732TIP3 OH268818 6.571 6.267 8.674 0.3329 -0.3507 -0.4355 + 4732TIP3 H168819 6.606 6.296 8.590 1.1981 -0.2148 -0.0315 + 4732TIP3 H268820 6.648 6.254 8.729 0.0717 -3.4781 -0.6048 + 4733TIP3 OH268821 3.853 9.005 10.085 -0.1321 0.1030 0.1362 + 4733TIP3 H168822 3.923 8.951 10.119 0.9428 0.4115 -1.4819 + 4733TIP3 H268823 3.829 9.063 10.158 2.0920 0.7691 0.3966 + 4734TIP3 OH268824 8.365 3.231 11.246 0.2753 -0.2413 0.0306 + 4734TIP3 H168825 8.391 3.298 11.183 1.4671 0.0094 0.7671 + 4734TIP3 H268826 8.447 3.187 11.270 -0.2755 -0.9096 0.7522 + 4735TIP3 OH268827 2.357 8.307 7.686 -0.2367 -0.2042 0.0327 + 4735TIP3 H168828 2.319 8.244 7.747 0.6817 -1.3075 -0.5063 + 4735TIP3 H268829 2.438 8.266 7.657 -1.0215 -0.0869 -2.5358 + 4736TIP3 OH268830 8.629 5.772 10.020 -0.4264 0.1661 0.4498 + 4736TIP3 H168831 8.537 5.788 10.000 -0.1489 0.3269 -0.7836 + 4736TIP3 H268832 8.676 5.845 9.977 0.5000 -1.5155 -1.5801 + 4737TIP3 OH268833 5.655 5.745 9.515 -0.2665 0.3329 -0.3822 + 4737TIP3 H168834 5.621 5.667 9.471 0.3691 -0.2044 0.0604 + 4737TIP3 H268835 5.582 5.807 9.513 -1.0701 -0.5714 0.0101 + 4738TIP3 OH268836 0.810 1.891 12.654 -0.0030 -0.2812 0.5869 + 4738TIP3 H168837 0.810 1.978 12.694 0.2788 -0.0711 0.1369 + 4738TIP3 H268838 0.889 1.849 12.688 -0.0110 -0.2734 0.6145 + 4739TIP3 OH268839 2.832 1.688 13.346 0.2377 -0.0661 -0.0834 + 4739TIP3 H168840 2.739 1.686 13.367 0.2962 0.5116 0.2419 + 4739TIP3 H268841 2.865 1.602 13.373 -0.0910 -0.0637 0.3316 + 4740TIP3 OH268842 2.262 11.549 8.950 -0.8720 -0.2414 -0.4002 + 4740TIP3 H168843 2.228 11.549 8.860 0.8642 -0.7563 -1.1052 + 4740TIP3 H268844 2.250 11.459 8.980 1.2231 -0.8745 -1.2585 + 4741TIP3 OH268845 9.062 0.837 10.892 -0.1835 -0.1380 -0.5459 + 4741TIP3 H168846 8.983 0.886 10.912 0.3507 0.7050 -0.4229 + 4741TIP3 H268847 9.121 0.856 10.965 -0.8005 -2.9883 0.8388 + 4742TIP3 OH268848 6.904 2.639 13.630 0.0045 0.1864 -0.2159 + 4742TIP3 H168849 6.849 2.561 13.632 0.0054 0.1301 -1.6023 + 4742TIP3 H268850 6.871 2.694 13.701 -0.1255 -0.9711 0.6513 + 4743TIP3 OH268851 6.867 1.091 10.503 0.0358 -0.4001 -0.1662 + 4743TIP3 H168852 6.805 1.090 10.577 0.3485 -1.2756 0.0930 + 4743TIP3 H268853 6.838 1.020 10.447 1.6757 -1.8195 0.7047 + 4744TIP3 OH268854 0.861 5.110 11.805 0.2986 -0.3635 0.2389 + 4744TIP3 H168855 0.880 5.131 11.896 2.7964 -0.4658 -0.1826 + 4744TIP3 H268856 0.824 5.191 11.769 -0.1708 -0.1470 1.1737 + 4745TIP3 OH268857 3.364 1.669 13.805 0.5348 0.1369 -0.2701 + 4745TIP3 H168858 3.404 1.582 13.796 0.0151 -0.3310 1.5186 + 4745TIP3 H268859 3.435 1.725 13.834 0.8768 0.3463 -1.4486 + 4746TIP3 OH268860 6.939 4.628 14.531 -0.1991 -0.0895 -0.3366 + 4746TIP3 H168861 7.032 4.610 14.544 0.6558 1.2098 -3.6021 + 4746TIP3 H268862 6.898 4.541 14.533 1.1667 -0.7500 0.4595 + 4747TIP3 OH268863 2.610 7.180 8.769 -0.2866 0.2295 0.4978 + 4747TIP3 H168864 2.638 7.090 8.784 -0.7207 -0.3538 -1.7997 + 4747TIP3 H268865 2.690 7.226 8.743 -0.5591 -0.3075 -1.4462 + 4748TIP3 OH268866 7.375 1.881 9.431 -0.1152 -0.4925 -0.6797 + 4748TIP3 H168867 7.374 1.897 9.525 -1.6339 0.0372 -0.7480 + 4748TIP3 H268868 7.446 1.936 9.398 -0.1084 -0.0377 0.0690 + 4749TIP3 OH268869 11.301 5.599 11.477 -0.5940 -0.2059 0.2533 + 4749TIP3 H168870 11.349 5.681 11.474 -0.7319 -0.1505 -1.4281 + 4749TIP3 H268871 11.213 5.621 11.446 0.1216 -1.3985 -3.0951 + 4750TIP3 OH268872 7.003 10.338 10.987 0.0157 -0.2253 -0.3170 + 4750TIP3 H168873 7.052 10.324 11.067 2.5291 0.9415 -1.5446 + 4750TIP3 H268874 6.924 10.284 10.997 -0.6366 1.0975 3.5815 + 4751TIP3 OH268875 5.637 8.511 10.423 0.5981 -0.5018 0.8410 + 4751TIP3 H168876 5.713 8.462 10.391 -0.0743 -0.9031 -0.2312 + 4751TIP3 H268877 5.591 8.538 10.343 -0.4774 -0.4118 1.4667 + 4752TIP3 OH268878 3.675 5.589 14.469 0.1263 0.1096 0.7791 + 4752TIP3 H168879 3.755 5.598 14.522 0.6749 0.9966 -0.1679 + 4752TIP3 H268880 3.607 5.631 14.522 0.1482 -1.1259 1.8389 + 4753TIP3 OH268881 10.305 0.796 11.227 0.2536 0.1206 0.1410 + 4753TIP3 H168882 10.364 0.755 11.164 -1.3179 -1.5035 -0.3823 + 4753TIP3 H268883 10.280 0.879 11.186 1.8143 0.6599 0.2096 + 4754TIP3 OH268884 11.030 0.683 11.182 0.1348 0.3493 -0.0193 + 4754TIP3 H168885 11.045 0.593 11.213 0.2518 0.2956 -0.2308 + 4754TIP3 H268886 10.989 0.727 11.256 -0.7266 -0.1090 -0.2087 + 4755TIP3 OH268887 4.303 6.705 7.803 -0.4274 0.2050 -0.4405 + 4755TIP3 H168888 4.235 6.713 7.736 0.0350 1.7206 -0.7682 + 4755TIP3 H268889 4.354 6.628 7.777 0.1513 1.1401 -2.2420 + 4756TIP3 OH268890 1.076 6.779 9.892 0.4303 0.2480 -0.3483 + 4756TIP3 H168891 1.109 6.701 9.937 -2.4307 -0.4495 0.7674 + 4756TIP3 H268892 1.143 6.799 9.827 3.3438 -0.5228 2.1573 + 4757TIP3 OH268893 4.108 8.524 8.927 -0.0955 -0.3198 0.3935 + 4757TIP3 H168894 4.167 8.555 8.859 0.1470 0.1459 0.8021 + 4757TIP3 H268895 4.155 8.454 8.971 0.2175 0.1317 0.7968 + 4758TIP3 OH268896 9.487 7.314 8.520 0.4968 -0.0214 -0.0504 + 4758TIP3 H168897 9.574 7.351 8.535 0.3393 0.5007 -0.3733 + 4758TIP3 H268898 9.428 7.389 8.526 0.2418 -0.0750 -1.4358 + 4759TIP3 OH268899 5.236 6.656 9.643 0.5323 0.1109 -0.1127 + 4759TIP3 H168900 5.191 6.617 9.717 -1.7086 -2.0201 -2.3908 + 4759TIP3 H268901 5.320 6.610 9.639 0.1020 -0.7368 0.3294 + 4760TIP3 OH268902 4.709 8.350 10.217 0.5831 -0.0330 -0.2507 + 4760TIP3 H168903 4.662 8.385 10.142 -1.5616 -0.7145 0.6991 + 4760TIP3 H268904 4.671 8.263 10.231 1.8377 -0.4417 0.8583 + 4761TIP3 OH268905 9.232 7.135 13.567 0.1605 -0.6801 -0.4249 + 4761TIP3 H168906 9.190 7.142 13.653 0.3319 -0.6140 -0.3477 + 4761TIP3 H268907 9.159 7.117 13.507 -0.0632 0.0118 -0.3746 + 4762TIP3 OH268908 8.240 8.876 14.109 -0.5759 0.5851 0.2040 + 4762TIP3 H168909 8.242 8.910 14.198 0.0459 1.6754 -0.2141 + 4762TIP3 H268910 8.254 8.953 14.053 -0.4459 -0.1602 -0.8187 + 4763TIP3 OH268911 6.224 7.477 7.424 -0.0655 -0.0759 -0.2969 + 4763TIP3 H168912 6.269 7.409 7.374 0.1612 1.0850 -1.7357 + 4763TIP3 H268913 6.211 7.438 7.510 -0.0278 -1.9717 -1.0933 + 4764TIP3 OH268914 9.986 0.656 13.087 -0.2027 0.2696 0.7059 + 4764TIP3 H168915 10.009 0.577 13.037 -0.9814 -0.3729 1.3237 + 4764TIP3 H268916 9.892 0.647 13.103 -0.4156 1.5949 0.3534 + 4765TIP3 OH268917 3.696 0.145 8.830 -0.0569 -0.2984 -0.3769 + 4765TIP3 H168918 3.613 0.097 8.830 0.4183 -1.2072 -2.3076 + 4765TIP3 H268919 3.671 0.235 8.854 -1.4480 -0.7402 -0.0364 + 4766TIP3 OH268920 5.373 7.285 8.250 0.8558 -0.2996 -0.5527 + 4766TIP3 H168921 5.327 7.368 8.257 -1.5815 -1.6912 2.8379 + 4766TIP3 H268922 5.462 7.308 8.222 0.2061 3.3562 -0.0098 + 4767TIP3 OH268923 0.674 8.412 12.768 -0.1822 0.2950 0.2452 + 4767TIP3 H168924 0.617 8.486 12.749 -1.0172 0.0331 1.5872 + 4767TIP3 H268925 0.621 8.353 12.822 1.2446 -0.1045 1.2965 + 4768TIP3 OH268926 9.411 8.272 8.712 0.0852 -0.0331 0.3772 + 4768TIP3 H168927 9.397 8.323 8.791 -2.1662 -1.3626 0.9173 + 4768TIP3 H268928 9.345 8.304 8.651 -1.0157 -1.8354 0.5481 + 4769TIP3 OH268929 10.545 11.391 12.496 -0.0492 0.8148 -0.5296 + 4769TIP3 H168930 10.611 11.412 12.561 -0.4895 -2.0040 0.9666 + 4769TIP3 H268931 10.594 11.378 12.415 1.0147 0.4246 0.1647 + 4770TIP3 OH268932 1.536 2.210 8.452 0.5256 -0.1293 -0.4555 + 4770TIP3 H168933 1.580 2.294 8.438 0.7239 -0.5395 -2.6134 + 4770TIP3 H268934 1.459 2.214 8.395 1.2499 -1.9142 -1.6231 + 4771TIP3 OH268935 0.889 5.119 8.969 0.5680 0.5848 0.0784 + 4771TIP3 H168936 0.972 5.115 9.016 0.2514 0.7792 0.6736 + 4771TIP3 H268937 0.894 5.198 8.916 1.1193 0.1091 -0.5958 + 4772TIP3 OH268938 9.530 6.797 11.992 0.7885 0.5561 0.1090 + 4772TIP3 H168939 9.534 6.892 11.985 0.6542 0.6355 1.0585 + 4772TIP3 H268940 9.491 6.780 12.078 0.1357 -0.3482 -0.3428 + 4773TIP3 OH268941 0.924 5.887 12.505 0.2374 -0.1300 -0.0248 + 4773TIP3 H168942 1.002 5.843 12.538 -0.4698 -0.1460 1.7056 + 4773TIP3 H268943 0.927 5.974 12.545 -0.0919 0.2482 -0.8016 + 4774TIP3 OH268944 1.989 6.534 10.076 0.4923 -0.0026 0.0759 + 4774TIP3 H168945 2.008 6.490 10.159 -0.3342 -3.0460 -1.2031 + 4774TIP3 H268946 1.894 6.544 10.076 0.3757 -0.9834 -0.9059 + 4775TIP3 OH268947 5.142 7.514 10.136 0.1846 1.0159 -0.2543 + 4775TIP3 H168948 5.151 7.506 10.231 1.3693 -0.5987 -0.4586 + 4775TIP3 H268949 5.079 7.445 10.112 -0.0849 1.3939 -0.6548 + 4776TIP3 OH268950 3.789 3.425 11.715 -0.5223 -0.0139 0.0597 + 4776TIP3 H168951 3.866 3.375 11.743 -0.3679 0.0195 -0.2983 + 4776TIP3 H268952 3.824 3.509 11.687 -0.6465 -0.1157 -0.4149 + 4777TIP3 OH268953 11.461 3.259 12.029 0.0542 -0.5376 -0.2411 + 4777TIP3 H168954 11.491 3.298 11.946 0.4455 -0.2586 0.0292 + 4777TIP3 H268955 11.510 3.177 12.036 0.5959 -0.1912 0.0886 + 4778TIP3 OH268956 9.181 10.472 7.197 -0.0968 0.1794 0.1777 + 4778TIP3 H168957 9.189 10.404 7.265 1.8276 -1.5837 -1.6677 + 4778TIP3 H268958 9.232 10.546 7.231 -1.0895 0.2412 1.6232 + 4779TIP3 OH268959 4.480 7.161 8.437 0.5095 0.6621 0.0980 + 4779TIP3 H168960 4.388 7.186 8.451 -0.2098 -1.7178 0.0645 + 4779TIP3 H268961 4.522 7.177 8.522 -0.3809 0.1121 0.6661 + 4780TIP3 OH268962 1.741 0.711 8.225 0.1675 0.2813 -0.4858 + 4780TIP3 H168963 1.730 0.646 8.295 1.1037 -0.0256 -0.6105 + 4780TIP3 H268964 1.799 0.777 8.263 -0.4629 0.8456 -0.4948 + 4781TIP3 OH268965 6.668 0.013 12.825 0.1873 -0.3942 -0.6103 + 4781TIP3 H168966 6.681 -0.054 12.892 -0.4203 0.5663 0.5199 + 4781TIP3 H268967 6.681 0.096 12.872 1.4693 0.2908 -2.0820 + 4782TIP3 OH268968 8.080 7.301 11.568 0.2910 0.2361 0.1128 + 4782TIP3 H168969 8.087 7.264 11.656 1.0799 -1.5845 -0.6615 + 4782TIP3 H268970 8.170 7.299 11.535 0.2829 2.4598 -0.1751 + 4783TIP3 OH268971 5.382 4.205 10.251 -0.5725 0.1494 -0.1028 + 4783TIP3 H168972 5.349 4.230 10.165 -0.7371 1.0078 0.1935 + 4783TIP3 H268973 5.477 4.218 10.245 -0.7148 1.5258 0.2373 + 4784TIP3 OH268974 4.876 2.560 10.529 -0.1541 -0.3260 -0.4931 + 4784TIP3 H168975 4.863 2.655 10.523 -0.6388 -0.4403 -1.4156 + 4784TIP3 H268976 4.969 2.550 10.549 0.4213 0.3035 -2.6018 + 4785TIP3 OH268977 5.589 7.448 9.702 0.3676 -0.4415 1.1987 + 4785TIP3 H168978 5.674 7.476 9.736 0.3281 0.3037 0.7137 + 4785TIP3 H268979 5.605 7.360 9.667 0.9972 -0.2170 0.9084 + 4786TIP3 OH268980 6.322 7.927 9.905 -0.2485 -0.3230 0.2385 + 4786TIP3 H168981 6.264 7.949 9.832 0.3499 -1.8556 -0.7373 + 4786TIP3 H268982 6.279 7.966 9.981 -1.7467 -0.0714 -0.6825 + 4787TIP3 OH268983 3.439 6.197 10.041 -0.2980 0.5033 0.1595 + 4787TIP3 H168984 3.408 6.249 10.115 -0.9918 -0.9760 0.9636 + 4787TIP3 H268985 3.361 6.181 9.988 0.3358 2.2105 -1.3663 + 4788TIP3 OH268986 3.298 9.750 12.671 -0.0644 -0.3942 0.9950 + 4788TIP3 H168987 3.241 9.753 12.748 -0.2534 -2.2629 0.9836 + 4788TIP3 H268988 3.270 9.671 12.625 1.2479 -0.2758 -0.0456 + 4789TIP3 OH268989 6.856 2.643 9.757 0.0599 -0.2740 -0.4367 + 4789TIP3 H168990 6.950 2.640 9.775 -0.0646 1.2696 0.7387 + 4789TIP3 H268991 6.838 2.736 9.738 -1.3591 -0.3582 0.2962 + 4790TIP3 OH268992 2.607 7.809 8.355 -0.6952 0.0497 0.2198 + 4790TIP3 H168993 2.620 7.715 8.351 0.0787 0.1274 0.7037 + 4790TIP3 H268994 2.513 7.820 8.371 -0.8424 -0.6186 -0.1433 + 4791TIP3 OH268995 0.956 8.602 9.370 0.3746 0.2695 -0.2994 + 4791TIP3 H168996 0.923 8.528 9.318 -0.0664 -0.1209 0.5144 + 4791TIP3 H268997 0.998 8.561 9.446 -0.5908 0.8538 0.5799 + 4792TIP3 OH268998 3.192 7.903 10.731 -0.1168 0.1156 -0.0071 + 4792TIP3 H168999 3.146 7.819 10.731 -1.7488 0.9709 -0.2610 + 4792TIP3 H269000 3.245 7.901 10.811 -0.3241 -1.0482 0.1156 + 4793TIP3 OH269001 2.276 6.695 10.063 -0.1132 0.2865 0.1813 + 4793TIP3 H169002 2.317 6.640 10.130 -1.3428 0.1290 0.8373 + 4793TIP3 H269003 2.197 6.647 10.037 0.0906 0.5729 -1.0471 + 4794TIP3 OH269004 5.117 0.620 10.039 -0.0181 0.4238 -0.0541 + 4794TIP3 H169005 5.039 0.565 10.043 -0.1110 0.3714 -1.8933 + 4794TIP3 H269006 5.119 0.664 10.124 -2.0701 0.4553 0.0368 + 4795TIP3 OH269007 6.466 11.561 13.451 0.2491 0.2999 0.0902 + 4795TIP3 H169008 6.397 11.554 13.386 -0.5638 1.2984 0.8122 + 4795TIP3 H269009 6.421 11.583 13.533 1.2708 -0.5982 0.9318 + 4796TIP3 OH269010 11.272 8.395 8.745 -0.2188 0.1241 0.4834 + 4796TIP3 H169011 11.239 8.313 8.783 1.4156 -0.4697 0.7012 + 4796TIP3 H269012 11.259 8.460 8.814 -0.3512 -0.2317 0.7985 + 4797TIP3 OH269013 2.904 8.394 11.578 -0.3611 0.0012 0.6071 + 4797TIP3 H169014 2.871 8.483 11.567 -0.1024 0.1332 0.8808 + 4797TIP3 H269015 2.929 8.367 11.490 1.0017 0.7741 0.7136 + 4798TIP3 OH269016 3.786 11.274 9.490 -0.1005 -0.2611 0.6152 + 4798TIP3 H169017 3.874 11.302 9.466 -0.2845 0.1441 0.3843 + 4798TIP3 H269018 3.788 11.263 9.585 -0.1659 1.1396 0.8106 + 4799TIP3 OH269019 4.157 5.627 12.996 -0.0892 0.1491 0.1303 + 4799TIP3 H169020 4.194 5.550 13.040 0.2328 -0.2021 -0.7131 + 4799TIP3 H269021 4.219 5.645 12.925 -0.1062 1.2634 0.3889 + 4800TIP3 OH269022 6.566 11.029 13.029 -0.1684 -0.2712 0.5474 + 4800TIP3 H169023 6.611 11.058 13.109 -0.7893 -0.9684 1.1602 + 4800TIP3 H269024 6.475 11.018 13.055 -0.4483 -0.1789 -0.3520 + 4801TIP3 OH269025 1.065 5.656 8.615 -0.3243 0.4764 -0.0201 + 4801TIP3 H169026 0.999 5.589 8.597 -0.5500 -0.0491 2.4384 + 4801TIP3 H269027 1.111 5.668 8.532 -3.0271 0.3606 -1.6427 + 4802TIP3 OH269028 3.254 8.295 13.331 0.1106 -0.1072 0.3935 + 4802TIP3 H169029 3.216 8.360 13.391 0.5855 0.6987 -0.1649 + 4802TIP3 H269030 3.247 8.212 13.379 0.8188 0.5705 1.7277 + 4803TIP3 OH269031 9.901 6.066 12.731 -0.0891 -0.2193 0.1379 + 4803TIP3 H169032 9.838 5.995 12.723 0.1334 -0.4372 0.3231 + 4803TIP3 H269033 9.858 6.141 12.689 -0.0829 -0.6137 -0.6038 + 4804TIP3 OH269034 2.975 3.553 11.490 0.1071 -0.4334 0.3910 + 4804TIP3 H169035 2.952 3.471 11.447 -0.1759 -0.5853 0.8358 + 4804TIP3 H269036 2.918 3.558 11.566 -0.8499 0.8327 -0.3685 + 4805TIP3 OH269037 7.253 4.527 11.532 0.6412 0.5176 -0.0847 + 4805TIP3 H169038 7.166 4.490 11.547 0.8782 -0.7323 -1.5536 + 4805TIP3 H269039 7.310 4.451 11.522 1.7089 1.3113 -0.2194 + 4806TIP3 OH269040 9.930 5.001 9.746 0.1866 -0.4309 -0.0674 + 4806TIP3 H169041 9.974 4.923 9.713 -0.0417 -1.7094 2.3935 + 4806TIP3 H269042 9.838 4.988 9.724 0.5691 1.0182 -2.9427 + 4807TIP3 OH269043 0.651 2.926 10.482 -0.3986 -0.3444 0.5544 + 4807TIP3 H169044 0.710 2.948 10.554 -0.1308 -1.6439 0.7447 + 4807TIP3 H269045 0.586 2.867 10.521 -0.3898 -0.8770 -0.2161 + 4808TIP3 OH269046 6.997 2.316 8.773 0.3002 0.0586 0.2603 + 4808TIP3 H169047 6.926 2.311 8.710 1.4908 2.0700 -1.3513 + 4808TIP3 H269048 7.012 2.410 8.785 1.8677 -0.3056 1.5050 + 4809TIP3 OH269049 6.852 8.222 11.327 0.2798 0.4635 0.0256 + 4809TIP3 H169050 6.847 8.135 11.365 -0.0284 0.0020 -1.0284 + 4809TIP3 H269051 6.941 8.251 11.346 0.0329 0.4097 1.3786 + 4810TIP3 OH269052 9.520 2.118 8.403 -0.7007 0.0269 -0.2314 + 4810TIP3 H169053 9.518 2.131 8.497 1.3932 1.3029 -0.3149 + 4810TIP3 H269054 9.602 2.070 8.386 -0.5407 0.6877 -1.4787 + 4811TIP3 OH269055 2.016 1.661 14.972 -0.7151 0.1360 -0.2250 + 4811TIP3 H169056 1.937 1.630 14.926 -0.6642 0.4098 -0.5007 + 4811TIP3 H269057 2.072 1.583 14.978 -0.1815 0.3680 -1.7699 + 4812TIP3 OH269058 8.862 4.407 8.995 0.0674 -0.5392 0.3903 + 4812TIP3 H169059 8.771 4.386 9.018 -0.5944 0.9889 -0.6529 + 4812TIP3 H269060 8.904 4.423 9.079 -0.9632 -0.0553 0.8413 + 4813TIP3 OH269061 10.181 5.188 12.125 -0.1637 0.3619 -1.0324 + 4813TIP3 H169062 10.192 5.174 12.031 -0.2568 -0.8406 -0.8853 + 4813TIP3 H269063 10.194 5.101 12.163 -0.1423 0.8326 0.0672 + 4814TIP3 OH269064 4.547 10.453 7.797 0.3929 -0.9568 0.9311 + 4814TIP3 H169065 4.483 10.428 7.863 -0.2284 -1.6444 0.0980 + 4814TIP3 H269066 4.502 10.439 7.713 0.2405 2.3260 0.3475 + 4815TIP3 OH269067 4.054 4.498 14.420 0.3397 0.3817 -0.2083 + 4815TIP3 H169068 4.004 4.518 14.341 1.5613 -0.5526 -1.2491 + 4815TIP3 H269069 4.126 4.561 14.419 1.5047 -0.9192 -0.9560 + 4816TIP3 OH269070 6.323 5.633 14.261 -0.3704 -0.1460 -0.0644 + 4816TIP3 H169071 6.329 5.703 14.325 0.6858 1.1620 -1.5370 + 4816TIP3 H269072 6.231 5.634 14.233 -0.5019 0.2120 0.3693 + 4817TIP3 OH269073 11.390 9.827 13.483 0.1966 -0.2038 -0.2612 + 4817TIP3 H169074 11.371 9.859 13.571 -1.3969 -0.5838 -0.4455 + 4817TIP3 H269075 11.434 9.743 13.497 -0.2178 -0.3526 0.1744 + 4818TIP3 OH269076 3.378 7.529 11.204 0.4942 0.2204 0.2909 + 4818TIP3 H169077 3.331 7.612 11.196 -0.0761 -0.1857 -0.8264 + 4818TIP3 H269078 3.443 7.532 11.134 -0.3950 -0.8019 -0.6268 + 4819TIP3 OH269079 4.175 9.664 12.378 0.3460 0.0873 0.2424 + 4819TIP3 H169080 4.144 9.755 12.382 1.5267 0.5759 -0.8823 + 4819TIP3 H269081 4.095 9.612 12.375 -0.4123 1.2208 -1.2059 + 4820TIP3 OH269082 3.322 0.616 13.183 -0.1722 0.0875 -0.0225 + 4820TIP3 H169083 3.382 0.575 13.245 0.5801 0.6439 -0.3680 + 4820TIP3 H269084 3.370 0.618 13.100 -1.0839 -0.4618 -0.5928 + 4821TIP3 OH269085 7.327 3.434 10.830 0.5596 0.1263 -0.4989 + 4821TIP3 H169086 7.330 3.529 10.838 1.5924 0.3898 -2.9886 + 4821TIP3 H269087 7.234 3.412 10.840 0.5113 1.0901 2.0743 + 4822TIP3 OH269088 4.056 11.083 9.381 0.4921 -0.1714 -0.5807 + 4822TIP3 H169089 3.970 11.080 9.338 0.7551 -0.1745 -1.1102 + 4822TIP3 H269090 4.066 11.175 9.406 -0.1049 -0.3614 0.3884 + 4823TIP3 OH269091 7.229 8.499 9.916 -0.5819 -0.2173 0.4086 + 4823TIP3 H169092 7.191 8.413 9.899 -1.0430 0.1043 -0.2268 + 4823TIP3 H269093 7.323 8.487 9.904 -0.8598 -0.0108 -2.5493 + 4824TIP3 OH269094 2.585 0.122 11.332 -0.6718 0.3400 0.3116 + 4824TIP3 H169095 2.639 0.198 11.312 -0.4452 0.0963 -0.0089 + 4824TIP3 H269096 2.644 0.047 11.324 -0.9255 0.1164 0.4925 + 4825TIP3 OH269097 4.733 7.491 8.580 -0.1244 0.1193 -0.5284 + 4825TIP3 H169098 4.677 7.451 8.513 -1.0428 -0.2518 0.4207 + 4825TIP3 H269099 4.794 7.421 8.605 -0.9492 -0.3430 0.2724 + 4826TIP3 OH269100 10.570 0.616 13.081 0.6356 0.0795 0.0076 + 4826TIP3 H169101 10.599 0.647 12.996 0.9373 0.5696 0.2871 + 4826TIP3 H269102 10.527 0.692 13.121 1.7865 0.2945 0.8881 + 4827TIP3 OH269103 1.029 11.220 10.063 -0.8105 -0.4542 -0.0907 + 4827TIP3 H169104 1.123 11.204 10.061 -0.2377 2.1004 1.2392 + 4827TIP3 H269105 1.008 11.253 9.976 -0.5336 -1.1731 -0.4385 + 4828TIP3 OH269106 2.664 5.220 11.701 0.0613 -0.3358 -0.0977 + 4828TIP3 H169107 2.624 5.173 11.628 0.9331 1.0051 -1.5009 + 4828TIP3 H269108 2.632 5.310 11.692 3.0565 0.7464 -1.1476 + 4829TIP3 OH269109 5.822 6.364 7.716 0.1437 -0.1411 0.8272 + 4829TIP3 H169110 5.885 6.293 7.704 0.6017 0.2284 0.9958 + 4829TIP3 H269111 5.875 6.444 7.713 -0.6584 0.3829 -1.8896 + 4830TIP3 OH269112 8.510 5.828 9.421 0.1569 0.1809 -0.4038 + 4830TIP3 H169113 8.438 5.867 9.470 -0.9370 -2.0264 -0.0929 + 4830TIP3 H269114 8.588 5.874 9.451 -0.8667 1.0669 1.0155 + 4831TIP3 OH269115 10.559 5.841 13.301 -0.0755 -0.0241 -0.2383 + 4831TIP3 H169116 10.469 5.872 13.290 0.6041 2.0446 -0.3366 + 4831TIP3 H269117 10.574 5.783 13.226 -1.4939 -0.8982 0.1094 + 4832TIP3 OH269118 9.626 10.238 10.520 -0.2843 0.3232 -0.5013 + 4832TIP3 H169119 9.612 10.152 10.480 -0.8639 0.2152 -0.0837 + 4832TIP3 H269120 9.603 10.225 10.612 0.4136 0.7301 -0.2674 + 4833TIP3 OH269121 0.345 4.192 12.695 0.2556 0.4051 -0.0723 + 4833TIP3 H169122 0.263 4.238 12.713 -0.2389 -1.1454 1.9522 + 4833TIP3 H269123 0.341 4.113 12.749 1.3356 -1.7783 -2.9439 + 4834TIP3 OH269124 2.264 8.958 11.379 0.1507 0.3549 0.3901 + 4834TIP3 H169125 2.265 8.934 11.471 -3.4580 -1.1630 0.2168 + 4834TIP3 H269126 2.207 9.035 11.374 1.1633 1.0816 -0.4939 + 4835TIP3 OH269127 9.804 2.042 8.313 0.4580 0.1862 0.3078 + 4835TIP3 H169128 9.884 2.016 8.359 0.2826 -2.7252 -0.8689 + 4835TIP3 H269129 9.828 2.044 8.221 -0.7627 -0.5330 -0.0498 + 4836TIP3 OH269130 1.217 5.580 13.551 0.8815 -0.2875 0.4937 + 4836TIP3 H169131 1.239 5.526 13.628 0.2289 -1.4576 -0.1118 + 4836TIP3 H269132 1.292 5.569 13.493 0.2833 -1.4371 -0.0846 + 4837TIP3 OH269133 5.920 4.074 13.929 0.1437 -0.2845 0.1623 + 4837TIP3 H169134 5.883 4.026 13.854 -0.0854 -2.5939 1.6429 + 4837TIP3 H269135 5.849 4.131 13.958 -0.7024 -1.3317 0.2084 + 4838TIP3 OH269136 3.514 5.493 8.220 -0.0384 0.2183 -0.1747 + 4838TIP3 H169137 3.552 5.414 8.258 -0.1700 -1.0994 -2.5184 + 4838TIP3 H269138 3.564 5.506 8.139 0.1872 2.7778 0.3143 + 4839TIP3 OH269139 4.755 10.068 14.414 0.4281 -0.1493 -0.1950 + 4839TIP3 H169140 4.668 10.031 14.397 0.6878 -0.8831 0.0026 + 4839TIP3 H269141 4.750 10.100 14.504 0.6267 -1.0171 0.1349 + 4840TIP3 OH269142 8.269 9.946 8.492 0.0726 -0.1356 -0.1030 + 4840TIP3 H169143 8.321 10.002 8.435 0.1176 0.9913 1.0083 + 4840TIP3 H269144 8.179 9.960 8.465 -0.2443 2.7771 1.9639 + 4841TIP3 OH269145 7.229 10.842 14.490 -0.1395 0.1229 0.5263 + 4841TIP3 H169146 7.275 10.819 14.571 -0.5263 -0.3094 0.6242 + 4841TIP3 H269147 7.278 10.797 14.421 -0.3831 -0.2985 0.6259 + 4842TIP3 OH269148 10.194 7.871 10.529 0.6380 0.2152 -0.0651 + 4842TIP3 H169149 10.227 7.904 10.613 0.4936 0.2017 -0.0028 + 4842TIP3 H269150 10.265 7.816 10.496 0.2423 -0.7270 0.6044 + 4843TIP3 OH269151 8.715 2.815 12.441 0.2601 -0.8488 0.2536 + 4843TIP3 H169152 8.622 2.826 12.421 0.2144 -1.3261 0.1892 + 4843TIP3 H269153 8.759 2.878 12.384 0.0434 -1.3612 -0.4971 + 4844TIP3 OH269154 7.936 6.413 14.093 0.4009 -0.1423 -0.0467 + 4844TIP3 H169155 7.860 6.357 14.076 0.6459 -0.7326 0.7446 + 4844TIP3 H269156 8.000 6.354 14.133 0.2902 0.8902 1.7679 + 4845TIP3 OH269157 4.174 4.325 9.989 -0.5100 -0.4045 0.2346 + 4845TIP3 H169158 4.121 4.317 9.910 -0.2475 0.9235 -0.1027 + 4845TIP3 H269159 4.112 4.349 10.058 -0.5104 0.0976 0.0649 + 4846TIP3 OH269160 1.933 2.775 7.469 0.1923 -0.3023 -0.5050 + 4846TIP3 H169161 1.976 2.701 7.426 0.1619 -0.3839 -0.3937 + 4846TIP3 H269162 1.964 2.852 7.420 0.1300 -0.3978 -0.6947 + 4847TIP3 OH269163 0.940 0.622 10.920 -0.7778 0.0989 0.5915 + 4847TIP3 H169164 0.868 0.671 10.880 0.1172 2.2108 1.4129 + 4847TIP3 H269165 1.016 0.642 10.866 0.2250 2.1301 2.5737 + 4848TIP3 OH269166 7.201 11.472 10.492 0.3386 -0.2858 0.0335 + 4848TIP3 H169167 7.228 11.420 10.416 0.9320 -0.7569 0.5558 + 4848TIP3 H269168 7.282 11.488 10.541 0.0932 0.7320 0.1367 + 4849TIP3 OH269169 3.774 1.181 13.231 -0.7178 -0.2163 0.1005 + 4849TIP3 H169170 3.707 1.131 13.185 -0.1801 0.1190 -1.0759 + 4849TIP3 H269171 3.729 1.260 13.261 -0.5518 0.7481 -2.0134 + 4850TIP3 OH269172 3.200 8.195 14.422 -0.1764 -0.0913 -0.4075 + 4850TIP3 H169173 3.282 8.152 14.398 -0.2693 -0.0744 -0.7551 + 4850TIP3 H269174 3.141 8.175 14.350 -0.1604 0.7959 -0.6666 + 4851TIP3 OH269175 10.687 6.585 14.996 0.2788 -0.5633 0.3640 + 4851TIP3 H169176 10.679 6.671 14.954 0.4575 -0.7618 -0.0777 + 4851TIP3 H269177 10.723 6.528 14.928 -0.5161 -1.1658 0.4414 + 4852TIP3 OH269178 7.381 1.885 10.170 0.3800 0.2910 0.2327 + 4852TIP3 H169179 7.341 1.863 10.254 0.3819 0.9047 0.3978 + 4852TIP3 H269180 7.472 1.856 10.180 0.2468 -0.1342 0.2405 + 4853TIP3 OH269181 2.226 9.982 14.048 -0.2888 -0.0843 -0.1180 + 4853TIP3 H169182 2.299 9.928 14.018 1.4650 1.2233 1.5759 + 4853TIP3 H269183 2.245 10.070 14.016 -0.4189 0.5289 1.3756 + 4854TIP3 OH269184 3.879 2.765 10.026 -0.2461 0.4033 0.6653 + 4854TIP3 H169185 3.917 2.707 10.092 1.0728 0.4192 -0.0417 + 4854TIP3 H269186 3.942 2.837 10.018 -1.8706 2.0212 1.5643 + 4855TIP3 OH269187 10.971 0.198 13.422 0.0841 1.1032 -0.2680 + 4855TIP3 H169188 11.007 0.152 13.498 -2.8405 0.4145 0.8176 + 4855TIP3 H269189 10.969 0.290 13.448 1.7305 1.3064 -0.7020 + 4856TIP3 OH269190 7.031 9.835 7.292 -0.4032 0.3252 0.1769 + 4856TIP3 H169191 7.063 9.752 7.329 0.7324 1.6023 2.3332 + 4856TIP3 H269192 7.084 9.848 7.214 0.3376 -0.3773 0.5424 + 4857TIP3 OH269193 5.108 8.919 12.722 -1.0095 -0.6021 0.5295 + 4857TIP3 H169194 5.107 8.929 12.818 -0.1104 -0.8537 0.5826 + 4857TIP3 H269195 5.127 9.006 12.689 -0.2148 -0.7207 0.6451 + 4858TIP3 OH269196 9.796 2.300 8.402 0.7738 -0.4286 0.0208 + 4858TIP3 H169197 9.805 2.214 8.359 -1.5777 -0.2434 -1.0008 + 4858TIP3 H269198 9.702 2.317 8.402 1.0833 1.6200 1.3276 + 4859TIP3 OH269199 5.113 4.873 8.964 0.1452 -0.1322 0.3091 + 4859TIP3 H169200 5.193 4.908 8.925 0.2497 0.4285 0.9961 + 4859TIP3 H269201 5.043 4.921 8.920 0.1449 -0.9435 -0.6174 + 4860TIP3 OH269202 3.302 4.631 8.544 -0.3869 -0.3864 0.1502 + 4860TIP3 H169203 3.328 4.705 8.598 0.3612 -0.4748 -0.0840 + 4860TIP3 H269204 3.239 4.669 8.481 -0.0298 0.0456 0.0479 + 4861TIP3 OH269205 5.670 11.470 14.733 0.3490 -0.3845 -0.4617 + 4861TIP3 H169206 5.648 11.494 14.823 0.9463 -1.7609 0.0850 + 4861TIP3 H269207 5.741 11.529 14.708 0.6365 -0.4407 0.2160 + 4862TIP3 OH269208 9.612 7.175 11.727 -0.5283 0.5451 -0.2650 + 4862TIP3 H169209 9.681 7.224 11.681 -0.2110 0.6000 0.2559 + 4862TIP3 H269210 9.542 7.164 11.662 -0.1265 0.6952 -0.7289 + 4863TIP3 OH269211 8.457 6.686 9.650 0.0467 -0.5313 -0.3933 + 4863TIP3 H169212 8.395 6.618 9.674 2.1490 -2.2326 0.5778 + 4863TIP3 H269213 8.478 6.668 9.558 -1.0870 0.2692 -0.8354 + 4864TIP3 OH269214 9.659 5.543 10.080 0.5729 0.7200 0.1446 + 4864TIP3 H169215 9.720 5.526 10.008 0.6367 -0.0842 0.3834 + 4864TIP3 H269216 9.677 5.474 10.144 -1.3179 -0.2300 -0.2580 + 4865TIP3 OH269217 4.945 5.476 9.497 -0.4211 0.1030 -0.3272 + 4865TIP3 H169218 4.907 5.549 9.546 0.3630 1.4374 -1.6130 + 4865TIP3 H269219 5.039 5.493 9.498 -0.2315 -0.8658 -0.7057 + 4866TIP3 OH269220 2.595 3.301 8.070 0.4916 0.1350 0.1419 + 4866TIP3 H169221 2.681 3.261 8.080 0.0854 -0.5550 0.9915 + 4866TIP3 H269222 2.571 3.330 8.158 -0.0561 0.5143 -0.1235 + 4867TIP3 OH269223 3.962 9.741 10.191 -0.0155 0.4733 -0.1924 + 4867TIP3 H169224 4.045 9.761 10.235 0.4957 -0.6041 -0.6482 + 4867TIP3 H269225 3.955 9.808 10.123 0.8317 0.1680 -0.5982 + 4868TIP3 OH269226 7.733 8.525 12.599 -0.2535 -0.0200 -0.2279 + 4868TIP3 H169227 7.690 8.441 12.583 -1.0896 0.8814 -3.6695 + 4868TIP3 H269228 7.679 8.588 12.550 2.1405 1.9899 -0.4500 + 4869TIP3 OH269229 4.963 1.407 11.516 0.0039 -0.0145 -0.0521 + 4869TIP3 H169230 4.954 1.313 11.533 -2.4116 0.4715 2.0133 + 4869TIP3 H269231 4.879 1.432 11.477 1.0107 1.1496 -1.5604 + 4870TIP3 OH269232 11.025 5.662 9.820 -0.3367 -0.4206 -0.0454 + 4870TIP3 H169233 10.990 5.710 9.745 -0.1288 1.2396 0.8673 + 4870TIP3 H269234 10.961 5.592 9.835 -0.4748 -0.6655 -1.6298 + 4871TIP3 OH269235 9.266 6.909 8.978 0.0034 -0.0724 0.1968 + 4871TIP3 H169236 9.214 6.884 9.054 0.8567 -3.2101 -0.1235 + 4871TIP3 H269237 9.260 6.834 8.919 -0.1790 2.0405 -2.6452 + 4872TIP3 OH269238 10.647 10.842 10.386 -0.1717 -0.0884 -0.1460 + 4872TIP3 H169239 10.677 10.932 10.373 0.0977 -0.5155 -3.3836 + 4872TIP3 H269240 10.552 10.847 10.384 -0.1556 0.0632 -1.3732 + 4873TIP3 OH269241 10.741 1.245 12.393 0.0172 -0.9657 0.3108 + 4873TIP3 H169242 10.796 1.298 12.336 1.2872 -2.6184 -0.0684 + 4873TIP3 H269243 10.803 1.196 12.447 -1.1398 -1.1095 1.5720 + 4874TIP3 OH269244 6.684 3.934 8.431 0.2694 0.2499 -0.3382 + 4874TIP3 H169245 6.721 3.877 8.498 -0.8106 0.1189 0.1799 + 4874TIP3 H269246 6.684 3.881 8.351 -0.0187 -0.2213 -0.0358 + 4875TIP3 OH269247 1.337 2.679 11.266 -0.4814 0.1266 0.0762 + 4875TIP3 H169248 1.295 2.727 11.338 -0.6412 -1.1907 0.8840 + 4875TIP3 H269249 1.296 2.716 11.187 -0.2485 1.6445 0.6267 + 4876TIP3 OH269250 4.234 7.518 12.922 -0.5381 0.4485 0.0050 + 4876TIP3 H169251 4.291 7.443 12.904 0.1223 0.9498 -0.0467 + 4876TIP3 H269252 4.197 7.499 13.009 0.4040 0.5295 0.4397 + 4877TIP3 OH269253 0.109 8.489 12.255 -0.4558 -0.4814 0.2323 + 4877TIP3 H169254 0.172 8.463 12.187 -1.6683 -0.0879 -1.0962 + 4877TIP3 H269255 0.154 8.558 12.304 0.1188 -0.1080 -0.7810 + 4878TIP3 OH269256 6.580 0.788 11.030 0.7198 0.1224 0.3037 + 4878TIP3 H169257 6.503 0.836 11.061 0.2278 -1.3360 1.4852 + 4878TIP3 H269258 6.653 0.827 11.078 0.2923 -0.4477 1.4572 + 4879TIP3 OH269259 4.492 6.125 9.525 -0.1404 -0.3419 0.3772 + 4879TIP3 H169260 4.503 6.054 9.461 1.3500 -1.4096 1.7384 + 4879TIP3 H269261 4.418 6.176 9.492 0.8579 -0.5488 -2.4613 + 4880TIP3 OH269262 2.043 6.803 9.161 0.4524 0.0759 -0.6242 + 4880TIP3 H169263 2.098 6.789 9.238 -0.2681 0.1955 -0.0775 + 4880TIP3 H269264 2.056 6.725 9.107 1.3611 0.2274 -0.6349 + 4881TIP3 OH269265 8.183 0.945 9.494 -0.2959 0.0912 0.4557 + 4881TIP3 H169266 8.095 0.979 9.510 -0.1613 0.7900 -0.2093 + 4881TIP3 H269267 8.203 0.972 9.404 0.4191 -0.4593 0.4377 + 4882TIP3 OH269268 1.489 10.389 11.425 -0.2990 -0.0102 0.3211 + 4882TIP3 H169269 1.395 10.397 11.440 -0.4953 0.2238 -0.9025 + 4882TIP3 H269270 1.527 10.385 11.512 -1.4283 0.0497 0.8369 + 4883TIP3 OH269271 7.721 9.887 14.294 -0.4273 -0.6452 0.1069 + 4883TIP3 H169272 7.654 9.943 14.255 -0.9156 -1.1564 0.2013 + 4883TIP3 H269273 7.781 9.869 14.222 1.1057 1.9328 0.5874 + 4884TIP3 OH269274 4.436 8.595 14.416 -0.0788 -0.4317 -0.1690 + 4884TIP3 H169275 4.382 8.548 14.480 -0.0337 -3.5936 -2.2166 + 4884TIP3 H269276 4.424 8.546 14.334 2.9787 0.9672 -1.6106 + 4885TIP3 OH269277 5.805 6.141 8.578 0.6305 -0.0894 -0.1664 + 4885TIP3 H169278 5.733 6.169 8.634 1.2859 -0.0855 0.6839 + 4885TIP3 H269279 5.829 6.220 8.529 0.7030 0.1686 0.2739 + 4886TIP3 OH269280 5.599 6.314 7.837 -0.0092 0.3325 0.0735 + 4886TIP3 H169281 5.623 6.355 7.920 -1.4489 1.3244 0.0427 + 4886TIP3 H269282 5.674 6.329 7.780 1.7265 -1.8069 1.6141 + 4887TIP3 OH269283 3.284 11.363 13.889 0.3165 0.0423 -0.4051 + 4887TIP3 H169284 3.315 11.358 13.799 0.4076 0.3179 -0.3910 + 4887TIP3 H269285 3.224 11.437 13.890 0.7076 0.3616 -0.1269 + 4888TIP3 OH269286 0.838 2.174 11.427 -0.2527 0.2437 -0.2129 + 4888TIP3 H169287 0.822 2.236 11.357 1.9574 -1.3776 -2.3079 + 4888TIP3 H269288 0.810 2.089 11.392 -1.0511 -0.3641 1.7004 + 4889TIP3 OH269289 4.206 3.941 11.906 -0.3390 -0.0677 -0.1486 + 4889TIP3 H169290 4.258 3.880 11.853 -0.7038 -1.3537 0.8966 + 4889TIP3 H269291 4.116 3.913 11.891 -0.5283 0.3790 0.1556 + 4890TIP3 OH269292 6.795 5.055 7.461 -0.3419 0.1806 -0.3464 + 4890TIP3 H169293 6.811 4.988 7.395 1.2449 0.6249 -0.4632 + 4890TIP3 H269294 6.844 5.024 7.538 1.1201 1.5436 -0.6594 + 4891TIP3 OH269295 4.312 5.487 9.093 -0.4790 0.0016 0.5041 + 4891TIP3 H169296 4.240 5.544 9.065 -1.4647 -0.6799 1.5261 + 4891TIP3 H269297 4.365 5.475 9.014 -0.8808 1.3805 -0.0105 + 4892TIP3 OH269298 3.891 2.671 8.613 0.2137 0.3101 0.1311 + 4892TIP3 H169299 3.822 2.683 8.678 0.8320 -0.6444 0.9934 + 4892TIP3 H269300 3.970 2.705 8.655 0.7681 -1.0140 0.1990 + 4893TIP3 OH269301 5.498 9.309 10.459 -0.2951 0.1069 0.1698 + 4893TIP3 H169302 5.403 9.301 10.449 -0.2092 -0.0192 -0.6195 + 4893TIP3 H269303 5.532 9.300 10.370 0.5630 -1.1704 0.6046 + 4894TIP3 OH269304 7.244 8.728 8.289 -0.1310 0.0912 1.0505 + 4894TIP3 H169305 7.285 8.803 8.332 0.2913 -0.5382 1.7768 + 4894TIP3 H269306 7.268 8.737 8.197 -2.3008 2.2825 0.5999 + 4895TIP3 OH269307 7.696 10.959 13.148 0.0783 0.0484 0.3626 + 4895TIP3 H169308 7.695 10.967 13.244 0.4751 0.5108 0.3328 + 4895TIP3 H269309 7.604 10.954 13.124 -0.0325 0.1302 0.7526 + 4896TIP3 OH269310 3.235 9.384 8.054 0.1292 -0.2800 0.3378 + 4896TIP3 H169311 3.148 9.372 8.091 0.5901 -2.4842 0.8288 + 4896TIP3 H269312 3.226 9.460 7.996 -1.6784 0.5677 1.6359 + 4897TIP3 OH269313 2.197 4.046 12.890 -0.3950 0.0741 -0.5285 + 4897TIP3 H169314 2.233 4.000 12.814 1.8141 3.2218 -1.6027 + 4897TIP3 H269315 2.260 4.029 12.961 0.7914 1.8097 -1.1089 + 4898TIP3 OH269316 6.657 8.883 9.133 0.0994 -0.6795 -0.3148 + 4898TIP3 H169317 6.695 8.840 9.209 -0.3341 0.2721 0.4632 + 4898TIP3 H269318 6.727 8.882 9.067 0.0616 -2.6337 -0.3699 + 4899TIP3 OH269319 2.594 10.150 10.684 0.0883 0.6252 0.1434 + 4899TIP3 H169320 2.545 10.068 10.674 -0.3290 0.9145 -0.2284 + 4899TIP3 H269321 2.594 10.165 10.778 2.5927 -1.2474 0.5521 + 4900TIP3 OH269322 6.007 3.975 10.276 -0.1864 0.0797 -0.2523 + 4900TIP3 H169323 6.085 3.936 10.314 -0.9546 -0.8585 0.3982 + 4900TIP3 H269324 5.981 3.915 10.206 -1.9860 -1.2308 1.4419 + 4901TIP3 OH269325 8.921 5.185 12.142 0.0953 0.1286 0.3785 + 4901TIP3 H169326 8.890 5.228 12.062 0.2392 0.3794 0.4532 + 4901TIP3 H269327 8.898 5.246 12.212 -1.0412 -0.6026 0.6640 + 4902TIP3 OH269328 4.117 8.343 11.463 -0.2221 -0.0736 -0.0619 + 4902TIP3 H169329 4.110 8.291 11.383 -0.2145 1.7189 -1.3000 + 4902TIP3 H269330 4.176 8.293 11.519 -0.0448 -1.2745 -1.2678 + 4903TIP3 OH269331 7.377 2.431 11.038 0.2465 0.2435 0.1123 + 4903TIP3 H169332 7.338 2.388 10.962 -0.8554 0.1587 0.7075 + 4903TIP3 H269333 7.316 2.501 11.060 2.5784 3.0482 -1.5739 + 4904TIP3 OH269334 7.490 3.784 9.652 0.0572 -0.6400 -0.4339 + 4904TIP3 H169335 7.396 3.800 9.662 0.1788 -0.6106 0.7795 + 4904TIP3 H269336 7.496 3.705 9.598 -0.6387 -0.0729 -1.3670 + 4905TIP3 OH269337 4.490 5.354 11.025 -0.2128 0.1944 0.2874 + 4905TIP3 H169338 4.422 5.387 10.967 -0.8919 -1.9745 -0.2662 + 4905TIP3 H269339 4.445 5.289 11.080 1.0393 0.0564 1.1999 + 4906TIP3 OH269340 4.696 7.491 9.373 -0.2434 0.2030 0.0493 + 4906TIP3 H169341 4.774 7.491 9.319 -0.0077 -0.3252 0.3746 + 4906TIP3 H269342 4.673 7.583 9.384 0.4129 0.3661 0.0617 + 4907TIP3 OH269343 5.716 6.534 13.221 -0.2064 -0.4938 -0.6557 + 4907TIP3 H169344 5.707 6.444 13.190 1.2973 -1.5039 1.5474 + 4907TIP3 H269345 5.802 6.562 13.189 1.0363 -1.2918 1.7537 + 4908TIP3 OH269346 10.994 9.067 12.342 -0.4106 0.7474 0.2589 + 4908TIP3 H169347 10.944 8.985 12.346 -0.1043 0.5882 3.2687 + 4908TIP3 H269348 11.082 9.042 12.369 -0.3978 2.0948 1.5608 + 4909TIP3 OH269349 4.842 0.531 14.426 -0.0490 -0.2507 0.0859 + 4909TIP3 H169350 4.828 0.455 14.370 0.3706 -0.2607 -0.0053 + 4909TIP3 H269351 4.801 0.508 14.510 2.2187 -1.5835 0.8936 + 4910TIP3 OH269352 7.273 5.897 13.416 0.0197 0.3415 -0.1856 + 4910TIP3 H169353 7.299 5.816 13.372 -0.4491 -0.6086 1.2180 + 4910TIP3 H269354 7.183 5.911 13.388 -0.2723 -0.2501 0.4279 + 4911TIP3 OH269355 9.413 9.510 9.582 -0.4100 0.3620 0.2411 + 4911TIP3 H169356 9.507 9.514 9.600 0.4307 1.2246 -3.4777 + 4911TIP3 H269357 9.385 9.601 9.582 -0.8229 0.2365 -0.4424 + 4912TIP3 OH269358 5.218 7.494 9.605 0.2682 0.4525 0.3668 + 4912TIP3 H169359 5.209 7.510 9.511 0.2852 1.4668 0.5266 + 4912TIP3 H269360 5.133 7.518 9.642 0.1297 -0.3370 0.5597 + 4913TIP3 OH269361 3.219 2.760 12.351 0.4769 0.2775 -0.2859 + 4913TIP3 H169362 3.157 2.710 12.405 0.8799 0.6879 0.5671 + 4913TIP3 H269363 3.237 2.702 12.276 0.3839 -0.5641 0.3230 + 4914TIP3 OH269364 9.560 9.875 13.090 -0.0532 -0.4778 -0.1816 + 4914TIP3 H169365 9.484 9.829 13.125 -0.9780 -0.0930 -1.6001 + 4914TIP3 H269366 9.551 9.964 13.124 1.5455 -1.1525 2.2718 + 4915TIP3 OH269367 1.584 9.590 8.632 0.0711 -0.0182 0.3292 + 4915TIP3 H169368 1.564 9.522 8.567 -0.3208 1.0113 -0.6527 + 4915TIP3 H269369 1.679 9.588 8.641 0.0248 -1.0712 0.7437 + 4916TIP3 OH269370 7.572 1.025 15.067 -0.3978 -0.6164 -0.0079 + 4916TIP3 H169371 7.533 0.945 15.031 -0.6916 -1.2801 1.7017 + 4916TIP3 H269372 7.582 1.082 14.991 1.6570 -2.9548 -1.6861 + 4917TIP3 OH269373 1.497 9.592 13.568 -0.3412 0.1852 -0.4496 + 4917TIP3 H169374 1.500 9.540 13.487 -0.6381 1.8166 -1.5551 + 4917TIP3 H269375 1.452 9.673 13.543 1.3160 1.5824 0.8457 + 4918TIP3 OH269376 7.684 2.821 7.543 -0.2225 -0.3202 -0.4946 + 4918TIP3 H169377 7.757 2.797 7.486 0.1428 -0.7074 0.1355 + 4918TIP3 H269378 7.645 2.738 7.569 -0.7442 -0.1255 -0.6238 + 4919TIP3 OH269379 1.029 8.379 12.305 0.2859 -0.4111 -0.1958 + 4919TIP3 H169380 1.001 8.407 12.392 -2.3548 0.9078 -1.3476 + 4919TIP3 H269381 0.968 8.308 12.281 -0.0405 0.2719 -1.5170 + 4920TIP3 OH269382 2.115 8.806 12.962 -0.5499 0.0047 -0.2254 + 4920TIP3 H169383 2.068 8.890 12.963 1.8691 1.4720 -0.4074 + 4920TIP3 H269384 2.197 8.824 13.009 0.1751 -2.1848 -0.5205 + 4921TIP3 OH269385 0.355 7.504 8.354 0.5310 -0.1185 0.3002 + 4921TIP3 H169386 0.442 7.472 8.380 -0.8703 -3.8258 0.9532 + 4921TIP3 H269387 0.323 7.550 8.432 1.6210 0.7903 0.2476 + 4922TIP3 OH269388 3.691 5.163 9.902 -0.4538 0.4010 0.5714 + 4922TIP3 H169389 3.757 5.094 9.892 -1.2350 -0.3305 0.3959 + 4922TIP3 H269390 3.647 5.167 9.818 0.3988 2.0055 0.1531 + 4923TIP3 OH269391 10.305 9.595 10.225 -0.5582 -0.0626 0.0207 + 4923TIP3 H169392 10.293 9.607 10.319 -2.2355 -1.8560 0.0868 + 4923TIP3 H269393 10.217 9.590 10.189 -0.0010 -1.8195 -1.2720 + 4924TIP3 OH269394 2.737 5.191 12.914 -0.2043 0.0772 0.2149 + 4924TIP3 H169395 2.673 5.211 12.845 -3.1760 -2.9939 1.7378 + 4924TIP3 H269396 2.821 5.186 12.868 -1.8339 -0.6626 -3.0282 + 4925TIP3 OH269397 6.822 9.947 10.778 -0.4399 0.1547 -0.1684 + 4925TIP3 H169398 6.858 9.960 10.690 -0.6351 1.9405 -0.0253 + 4925TIP3 H269399 6.740 9.900 10.764 -0.1348 -0.1872 -0.8679 + 4926TIP3 OH269400 3.871 7.934 12.944 0.0777 0.1195 -0.0270 + 4926TIP3 H169401 3.887 7.925 12.850 -0.8218 -1.9770 -0.0454 + 4926TIP3 H269402 3.810 8.008 12.951 2.1472 2.0107 -0.7809 + 4927TIP3 OH269403 3.069 6.412 11.467 -0.4006 0.8087 0.4255 + 4927TIP3 H169404 3.004 6.343 11.466 0.5838 -0.1757 1.2633 + 4927TIP3 H269405 3.152 6.367 11.482 0.5556 1.9662 -1.0013 + 4928TIP3 OH269406 7.015 6.034 8.630 0.3184 -0.2843 0.7751 + 4928TIP3 H169407 6.930 6.077 8.634 0.6891 0.8832 -1.9474 + 4928TIP3 H269408 7.044 6.030 8.721 -3.3047 -2.2676 2.0619 + 4929TIP3 OH269409 2.265 7.291 9.333 -0.2066 -0.0705 -0.3069 + 4929TIP3 H169410 2.180 7.279 9.292 -0.0745 -0.2209 -0.5414 + 4929TIP3 H269411 2.257 7.248 9.418 -0.3242 -0.2004 -0.3831 + 4930TIP3 OH269412 4.132 5.727 9.060 0.2583 -0.0122 -0.4636 + 4930TIP3 H169413 4.054 5.774 9.029 -2.1117 -2.9023 0.5813 + 4930TIP3 H269414 4.128 5.736 9.155 1.1999 -0.2523 -0.3961 + 4931TIP3 OH269415 9.567 9.223 13.953 -0.9489 -0.0223 0.2382 + 4931TIP3 H169416 9.663 9.224 13.955 -0.8315 0.2127 -2.1528 + 4931TIP3 H269417 9.542 9.315 13.959 -1.0893 -0.1263 1.5217 + 4932TIP3 OH269418 5.356 3.794 12.268 -0.2413 0.1790 -0.1509 + 4932TIP3 H169419 5.420 3.820 12.201 1.2142 -0.8614 0.7646 + 4932TIP3 H269420 5.305 3.725 12.227 -1.2176 1.4174 -1.0964 + 4933TIP3 OH269421 7.148 9.722 9.074 0.2488 0.2027 -0.0870 + 4933TIP3 H169422 7.189 9.642 9.107 0.4235 0.3718 0.1119 + 4933TIP3 H269423 7.087 9.692 9.006 0.2763 -0.1019 0.0226 + 4934TIP3 OH269424 10.972 6.324 9.064 0.2170 0.1113 -0.3667 + 4934TIP3 H169425 11.011 6.269 9.132 0.5419 0.9872 0.1903 + 4934TIP3 H269426 10.879 6.302 9.065 0.4660 -1.0213 -0.7493 + 4935TIP3 OH269427 1.284 10.461 9.188 0.4579 -0.6676 -0.1267 + 4935TIP3 H169428 1.259 10.504 9.106 0.9701 -1.2916 -0.6223 + 4935TIP3 H269429 1.309 10.533 9.246 -2.2644 -0.0172 0.3577 + 4936TIP3 OH269430 6.133 3.975 7.977 -0.0912 0.2190 0.1906 + 4936TIP3 H169431 6.086 3.969 8.059 0.1723 -0.4586 0.2980 + 4936TIP3 H269432 6.155 3.884 7.955 0.2615 0.4360 -0.3760 + 4937TIP3 OH269433 11.313 2.806 8.285 -0.1810 0.6847 -0.5096 + 4937TIP3 H169434 11.271 2.720 8.277 0.6877 0.2672 -0.6670 + 4937TIP3 H269435 11.264 2.862 8.225 -1.2126 0.4892 0.1206 + 4938TIP3 OH269436 3.075 1.117 8.247 0.2181 -0.5883 0.3214 + 4938TIP3 H169437 3.059 1.192 8.189 0.4945 -0.6223 0.1986 + 4938TIP3 H269438 3.131 1.059 8.195 0.1791 -0.7809 0.4964 + 4939TIP3 OH269439 5.009 0.552 10.536 -0.0298 -0.1511 -0.6240 + 4939TIP3 H169440 5.067 0.508 10.597 -0.0491 1.5621 0.7250 + 4939TIP3 H269441 4.930 0.497 10.533 0.6780 -1.1921 -0.5426 + 4940TIP3 OH269442 11.160 3.239 13.235 -0.3474 -0.5535 0.7803 + 4940TIP3 H169443 11.159 3.326 13.274 0.5616 -0.6116 0.9471 + 4940TIP3 H269444 11.071 3.226 13.202 -1.0431 -0.3351 2.4641 + 4941TIP3 OH269445 3.744 3.177 11.580 -0.6161 0.2303 0.6427 + 4941TIP3 H169446 3.704 3.227 11.509 0.3837 1.0507 0.6206 + 4941TIP3 H269447 3.754 3.241 11.651 0.8339 0.1325 0.5597 + 4942TIP3 OH269448 4.970 3.505 14.122 -0.8343 -0.1657 -0.0358 + 4942TIP3 H169449 5.025 3.507 14.200 1.3481 -2.5177 -1.3694 + 4942TIP3 H269450 4.996 3.583 14.073 1.1863 -1.0470 -0.4792 + 4943TIP3 OH269451 7.299 2.778 13.305 -0.0282 0.6733 0.1377 + 4943TIP3 H169452 7.256 2.704 13.262 1.2368 -1.2932 2.0202 + 4943TIP3 H269453 7.393 2.760 13.295 0.3054 1.1224 2.0032 + 4944TIP3 OH269454 0.225 4.486 8.016 -0.2641 0.0247 -0.0902 + 4944TIP3 H169455 0.263 4.414 7.966 1.2408 -0.1918 1.2677 + 4944TIP3 H269456 0.131 4.471 8.013 -0.0103 -1.6674 -0.3341 + 4945TIP3 OH269457 11.440 9.808 13.140 -0.4215 0.3183 -0.1345 + 4945TIP3 H169458 11.529 9.834 13.114 -0.1121 1.4154 1.8415 + 4945TIP3 H269459 11.452 9.760 13.222 -1.7606 2.8483 1.6791 + 4946TIP3 OH269460 6.881 5.909 11.384 0.0468 -0.5420 -0.2244 + 4946TIP3 H169461 6.799 5.932 11.341 0.1945 -1.0567 -0.7933 + 4946TIP3 H269462 6.947 5.965 11.343 -0.1501 0.5704 0.9022 + 4947TIP3 OH269463 4.156 0.893 12.594 0.3716 0.0813 -0.0977 + 4947TIP3 H169464 4.131 0.955 12.525 1.6332 0.9168 0.1369 + 4947TIP3 H269465 4.251 0.906 12.603 0.2164 0.1306 1.9046 + 4948TIP3 OH269466 1.363 4.382 13.649 0.3520 -0.7250 -0.0373 + 4948TIP3 H169467 1.281 4.334 13.635 -0.8410 1.2742 -0.2857 + 4948TIP3 H269468 1.387 4.362 13.739 -1.6092 0.3064 0.7744 + 4949TIP3 OH269469 5.268 0.817 13.259 0.3382 0.5047 -0.2434 + 4949TIP3 H169470 5.274 0.824 13.354 -1.2258 1.4126 -0.1727 + 4949TIP3 H269471 5.180 0.782 13.243 -0.0948 2.0040 -1.3823 + 4950TIP3 OH269472 6.973 9.595 9.892 -0.7580 -0.5176 -0.0057 + 4950TIP3 H169473 6.968 9.525 9.826 1.1455 0.1925 -0.9686 + 4950TIP3 H269474 7.043 9.567 9.950 0.6498 0.9674 -0.9208 + 4951TIP3 OH269475 4.126 8.437 14.390 0.2920 -0.6034 -0.1971 + 4951TIP3 H169476 4.140 8.384 14.468 1.3273 1.4320 1.0649 + 4951TIP3 H269477 4.077 8.513 14.421 0.0258 -0.1269 -1.6980 + 4952TIP3 OH269478 10.832 11.064 11.292 0.4480 0.0305 0.2407 + 4952TIP3 H169479 10.899 11.128 11.270 0.6617 0.3287 1.6780 + 4952TIP3 H269480 10.755 11.117 11.314 0.2796 -0.2533 0.3378 + 4953TIP3 OH269481 9.848 3.025 7.985 0.2638 0.0345 -0.3181 + 4953TIP3 H169482 9.799 3.097 7.945 0.2565 -0.1803 -0.6985 + 4953TIP3 H269483 9.791 2.949 7.976 0.1754 0.0240 0.2867 + 4954TIP3 OH269484 2.971 3.162 10.580 -0.0908 -0.2417 0.0316 + 4954TIP3 H169485 2.947 3.212 10.657 -2.4692 -1.0090 -0.1198 + 4954TIP3 H269486 2.941 3.215 10.506 0.4220 -0.3724 -0.2773 + 4955TIP3 OH269487 9.715 0.333 11.737 0.1943 -0.6392 -0.0753 + 4955TIP3 H169488 9.629 0.369 11.762 -0.6321 -1.3394 -1.7468 + 4955TIP3 H269489 9.754 0.307 11.821 -0.2195 1.7571 0.9571 + 4956TIP3 OH269490 6.428 10.819 14.641 0.1956 -0.7402 0.0220 + 4956TIP3 H169491 6.436 10.724 14.639 -2.3768 -1.0306 -0.8723 + 4956TIP3 H269492 6.422 10.841 14.734 1.9158 -1.2795 0.2906 + 4957TIP3 OH269493 8.095 4.183 11.271 -0.1118 -0.3674 -0.2308 + 4957TIP3 H169494 8.099 4.090 11.250 -2.6131 -0.3451 -1.1201 + 4957TIP3 H269495 8.178 4.201 11.316 1.1033 -2.6542 -1.3723 + 4958TIP3 OH269496 0.572 1.782 9.172 0.2706 -0.3859 0.1684 + 4958TIP3 H169497 0.591 1.693 9.203 0.2602 -0.9484 -1.3712 + 4958TIP3 H269498 0.556 1.772 9.078 -0.9142 1.0788 0.1821 + 4959TIP3 OH269499 4.768 2.206 12.465 0.0727 -0.0010 -0.3518 + 4959TIP3 H169500 4.740 2.116 12.483 0.4076 -0.4108 -1.7463 + 4959TIP3 H269501 4.853 2.196 12.422 -0.2842 0.9284 -1.3007 + 4960TIP3 OH269502 7.632 10.791 11.019 -0.3167 -0.2376 -0.4860 + 4960TIP3 H169503 7.630 10.705 11.061 -2.1680 0.3824 0.8750 + 4960TIP3 H269504 7.606 10.774 10.928 -1.3500 -1.0842 -0.0620 + 4961TIP3 OH269505 3.141 4.900 13.730 -0.2543 0.6709 -0.0171 + 4961TIP3 H169506 3.170 4.992 13.725 -0.7164 0.8898 1.0902 + 4961TIP3 H269507 3.114 4.888 13.821 -2.0946 0.0086 -0.5979 + 4962TIP3 OH269508 9.317 0.404 10.669 -0.0534 0.3843 -0.0481 + 4962TIP3 H169509 9.243 0.393 10.609 -0.2448 -0.1560 0.2893 + 4962TIP3 H269510 9.278 0.434 10.751 -0.0856 -1.4513 0.6394 + 4963TIP3 OH269511 1.075 0.133 8.600 -0.4364 -0.0329 0.2555 + 4963TIP3 H169512 1.151 0.190 8.587 -0.6616 0.5495 1.4395 + 4963TIP3 H269513 1.084 0.101 8.690 -1.3233 -0.3712 0.2307 + 4964TIP3 OH269514 1.136 8.064 11.505 0.6010 -0.1501 -0.7093 + 4964TIP3 H169515 1.104 7.974 11.519 -0.7900 0.5070 0.6532 + 4964TIP3 H269516 1.057 8.114 11.484 0.7494 1.4012 1.9938 + 4965TIP3 OH269517 9.583 6.613 9.947 -0.2644 -0.1166 -0.8786 + 4965TIP3 H169518 9.588 6.693 9.895 0.3273 0.2296 -0.2981 + 4965TIP3 H269519 9.631 6.633 10.028 1.7484 -1.7457 -1.5974 + 4966TIP3 OH269520 3.729 9.547 14.372 -0.0466 -0.4186 0.3852 + 4966TIP3 H169521 3.673 9.477 14.339 -2.2517 1.7545 -0.7525 + 4966TIP3 H269522 3.753 9.598 14.294 2.5221 -0.5328 1.0166 + 4967TIP3 OH269523 8.597 9.921 7.204 -0.2602 0.2017 0.1101 + 4967TIP3 H169524 8.598 10.005 7.157 0.2775 0.2241 0.1477 + 4967TIP3 H269525 8.548 9.862 7.146 -1.9049 0.8929 0.7349 + 4968TIP3 OH269526 7.617 4.041 8.972 -0.2379 -0.7303 -0.1908 + 4968TIP3 H169527 7.557 3.999 8.911 0.1555 -0.6848 -0.6118 + 4968TIP3 H269528 7.699 3.993 8.963 0.0135 -0.3136 -0.1717 + 4969TIP3 OH269529 0.926 0.499 13.779 -0.6494 -0.5459 0.0936 + 4969TIP3 H169530 0.998 0.481 13.839 -1.2024 -0.1023 0.9024 + 4969TIP3 H269531 0.926 0.594 13.769 -1.4731 -0.4920 0.5451 + 4970TIP3 OH269532 8.220 9.053 10.192 0.2237 0.1930 0.6977 + 4970TIP3 H169533 8.138 9.064 10.239 0.3494 0.2106 0.9188 + 4970TIP3 H269534 8.223 8.961 10.168 0.8842 -0.1794 2.1059 + 4971TIP3 OH269535 4.688 8.347 9.069 -0.3179 0.8402 0.2567 + 4971TIP3 H169536 4.648 8.386 8.992 1.8836 -1.9753 -2.5772 + 4971TIP3 H269537 4.774 8.389 9.075 0.0017 0.1771 0.4098 + 4972TIP3 OH269538 11.474 8.445 10.614 0.0100 0.5178 -0.0658 + 4972TIP3 H169539 11.513 8.418 10.530 -2.6791 0.6820 -1.4933 + 4972TIP3 H269540 11.457 8.363 10.660 0.4157 0.3457 -0.2207 + 4973TIP3 OH269541 5.342 10.385 10.075 0.7308 0.1027 -0.2810 + 4973TIP3 H169542 5.329 10.416 10.164 -0.7637 -2.9649 0.7109 + 4973TIP3 H269543 5.266 10.419 10.027 0.8263 0.6283 -0.0679 + 4974TIP3 OH269544 7.662 2.074 8.729 0.2434 0.3332 -0.2802 + 4974TIP3 H169545 7.641 2.164 8.756 -0.4424 -0.0117 0.3629 + 4974TIP3 H269546 7.599 2.054 8.660 -0.7556 -0.2532 0.7728 + 4975TIP3 OH269547 8.087 5.743 12.655 0.4366 0.0198 -0.1215 + 4975TIP3 H169548 8.147 5.802 12.609 -0.0731 -0.8713 -2.0422 + 4975TIP3 H269549 8.004 5.753 12.609 -0.3323 -0.3341 1.1508 + 4976TIP3 OH269550 3.374 4.014 11.082 -0.2689 -0.2648 -0.2905 + 4976TIP3 H169551 3.295 3.981 11.124 1.5364 -5.5198 -0.2199 + 4976TIP3 H269552 3.433 4.034 11.155 -0.2443 -0.2392 -0.3179 + 4977TIP3 OH269553 11.290 5.836 7.680 0.3371 0.2161 -0.5551 + 4977TIP3 H169554 11.380 5.863 7.663 0.5084 1.6381 2.0654 + 4977TIP3 H269555 11.238 5.914 7.661 0.0352 0.3392 0.6819 + 4978TIP3 OH269556 10.136 6.223 13.413 0.5382 -0.1719 0.9066 + 4978TIP3 H169557 10.224 6.192 13.388 0.3032 -0.6790 0.6830 + 4978TIP3 H269558 10.087 6.223 13.330 -0.2767 -1.9477 1.3398 + 4979TIP3 OH269559 8.774 3.737 7.059 0.6297 -0.1305 0.1655 + 4979TIP3 H169560 8.826 3.678 7.114 -0.0920 0.1466 1.1734 + 4979TIP3 H269561 8.697 3.758 7.112 0.5894 1.2579 -0.3890 + 4980TIP3 OH269562 9.869 1.688 12.863 0.5546 0.2481 0.0870 + 4980TIP3 H169563 9.902 1.755 12.923 2.5941 0.1321 -0.8388 + 4980TIP3 H269564 9.782 1.666 12.897 0.3473 2.4489 1.1365 + 4981TIP3 OH269565 3.786 6.248 7.701 0.3898 -0.1102 -0.1101 + 4981TIP3 H169566 3.724 6.266 7.630 1.4889 0.9542 -0.8518 + 4981TIP3 H269567 3.732 6.246 7.780 -0.6499 0.3365 -0.7872 + 4982TIP3 OH269568 5.786 7.667 10.790 -0.4710 -0.3566 -0.6865 + 4982TIP3 H169569 5.809 7.758 10.772 0.5913 -0.7561 -1.4495 + 4982TIP3 H269570 5.694 7.671 10.817 -0.7962 0.8143 -1.8322 + 4983TIP3 OH269571 8.678 0.914 11.448 0.4656 -0.0810 0.3573 + 4983TIP3 H169572 8.751 0.940 11.503 0.6770 -1.3249 0.6956 + 4983TIP3 H269573 8.622 0.862 11.506 1.3636 -2.5685 -0.8735 + 4984TIP3 OH269574 5.131 4.254 10.616 -0.5449 0.1452 -0.4502 + 4984TIP3 H169575 5.225 4.251 10.599 -0.5258 -1.7351 -0.2258 + 4984TIP3 H269576 5.090 4.242 10.530 -0.5575 -0.5664 -0.3461 + 4985TIP3 OH269577 2.284 7.708 10.890 0.5331 0.1884 -0.2051 + 4985TIP3 H169578 2.193 7.680 10.889 0.8336 -0.8245 -1.3220 + 4985TIP3 H269579 2.320 7.671 10.971 -0.0475 0.6606 0.2770 + 4986TIP3 OH269580 0.329 3.225 14.663 -0.1951 -0.3588 -0.1660 + 4986TIP3 H169581 0.330 3.237 14.759 1.3231 0.0290 -0.1991 + 4986TIP3 H269582 0.414 3.258 14.635 0.2589 -2.4505 -1.4272 + 4987TIP3 OH269583 5.973 8.539 14.946 -0.3574 -0.2225 -0.2257 + 4987TIP3 H169584 5.903 8.589 14.989 1.3761 2.1029 0.0694 + 4987TIP3 H269585 5.943 8.529 14.855 -2.1575 -1.5168 0.4487 + 4988TIP3 OH269586 1.132 4.646 10.383 0.1111 -0.2552 -0.2632 + 4988TIP3 H169587 1.093 4.733 10.388 1.1188 0.3653 -2.1236 + 4988TIP3 H269588 1.198 4.646 10.453 0.2282 0.5487 -0.3621 + 4989TIP3 OH269589 1.575 6.703 12.878 -0.4240 0.3385 0.0309 + 4989TIP3 H169590 1.506 6.644 12.846 0.6689 -0.6096 -0.6400 + 4989TIP3 H269591 1.654 6.649 12.878 0.6394 1.8389 -0.7500 + 4990TIP3 OH269592 8.835 4.005 12.010 -0.4345 0.1939 0.3666 + 4990TIP3 H169593 8.803 3.916 11.992 -0.0639 0.2477 -0.6582 + 4990TIP3 H269594 8.841 4.045 11.923 2.0299 0.3148 0.5248 + 4991TIP3 OH269595 5.650 6.232 15.618 0.0532 -0.1091 0.4393 + 4991TIP3 H169596 5.604 6.159 15.659 -1.1459 -0.0313 -0.6953 + 4991TIP3 H269597 5.729 6.244 15.671 -1.7303 0.4667 3.1872 + 4992TIP3 OH269598 2.067 8.246 14.256 -0.1416 0.0192 0.1684 + 4992TIP3 H169599 2.093 8.236 14.347 0.8744 -0.8758 -0.1906 + 4992TIP3 H269600 2.065 8.340 14.241 1.2467 0.1468 0.6936 + 4993TIP3 OH269601 8.925 10.197 13.563 -0.0590 0.4231 0.0305 + 4993TIP3 H169602 8.848 10.188 13.507 0.1523 -1.0979 -0.0455 + 4993TIP3 H269603 8.918 10.286 13.598 -1.1671 0.7592 -0.9634 + 4994TIP3 OH269604 10.595 0.122 14.239 -0.2841 0.1991 0.2912 + 4994TIP3 H169605 10.562 0.212 14.237 1.1865 0.7604 -0.7068 + 4994TIP3 H269606 10.678 0.128 14.285 1.3967 0.0003 -2.4693 + 4995TIP3 OH269607 0.252 5.430 11.303 -0.3113 0.1087 0.2092 + 4995TIP3 H169608 0.296 5.361 11.254 -1.6807 -1.5978 1.2879 + 4995TIP3 H269609 0.174 5.389 11.338 -0.5012 1.8533 2.0017 + 4996TIP3 OH269610 2.527 3.932 9.090 0.4056 -0.0037 0.0768 + 4996TIP3 H169611 2.508 3.925 9.183 0.5632 -1.9822 -0.0079 + 4996TIP3 H269612 2.559 4.022 9.079 1.0595 0.0458 2.0474 + 4997TIP3 OH269613 8.367 6.293 9.818 -0.1743 -0.5229 1.0373 + 4997TIP3 H169614 8.427 6.288 9.745 0.2427 1.0027 1.2517 + 4997TIP3 H269615 8.297 6.351 9.788 0.4878 0.9006 2.1466 + 4998TIP3 OH269616 2.814 0.111 11.745 0.4487 0.2360 0.2087 + 4998TIP3 H169617 2.796 0.163 11.666 1.5798 -0.4314 -0.5268 + 4998TIP3 H269618 2.802 0.020 11.716 -0.7747 0.0302 1.2779 + 4999TIP3 OH269619 2.897 5.905 10.913 -0.1560 0.0493 0.0084 + 4999TIP3 H169620 2.866 5.832 10.859 0.6524 0.7728 -1.4889 + 4999TIP3 H269621 2.941 5.862 10.987 -0.3200 -0.9714 -0.4642 + 5000TIP3 OH269622 0.526 7.969 11.422 -0.3506 0.3332 -0.2442 + 5000TIP3 H169623 0.494 8.002 11.506 0.1570 0.3845 -0.0683 + 5000TIP3 H269624 0.451 7.923 11.384 -0.3372 -0.4564 0.6390 + 5001TIP3 OH269625 1.183 8.085 12.048 0.0891 -0.4076 0.1696 + 5001TIP3 H169626 1.262 8.032 12.057 -0.2210 -0.8148 0.5548 + 5001TIP3 H269627 1.215 8.173 12.032 0.6330 -0.4565 0.9460 + 5002TIP3 OH269628 5.849 5.343 7.411 -0.0493 -0.7739 -0.0525 + 5002TIP3 H169629 5.823 5.373 7.498 2.0698 -0.0876 0.4022 + 5002TIP3 H269630 5.900 5.416 7.375 -1.9684 -0.5051 -2.4371 + 5003TIP3 OH269631 3.292 6.113 8.938 -0.2367 0.1169 -0.1820 + 5003TIP3 H169632 3.292 6.017 8.938 -0.0020 0.1082 -0.9283 + 5003TIP3 H269633 3.280 6.137 9.029 1.6599 -0.6279 0.3166 + 5004TIP3 OH269634 0.846 6.340 10.295 0.5225 0.4051 0.0501 + 5004TIP3 H169635 0.807 6.397 10.229 -2.1076 0.0078 1.1383 + 5004TIP3 H269636 0.848 6.393 10.374 -1.7930 -0.8374 1.0317 + 5005TIP3 OH269637 4.595 1.344 8.563 -0.3492 -0.2755 0.0863 + 5005TIP3 H169638 4.508 1.328 8.526 0.2682 0.1499 -1.6402 + 5005TIP3 H269639 4.584 1.418 8.622 -1.2675 -0.6335 0.3777 + 5006TIP3 OH269640 9.043 2.509 9.312 -0.4916 -0.4001 0.1367 + 5006TIP3 H169641 8.969 2.467 9.267 0.4811 -0.4130 -1.5248 + 5006TIP3 H269642 9.092 2.436 9.350 -1.8404 -0.3290 2.1496 + 5007TIP3 OH269643 5.747 8.187 10.879 0.4748 0.2879 0.4388 + 5007TIP3 H169644 5.787 8.121 10.937 0.1596 -1.0382 -0.8049 + 5007TIP3 H269645 5.702 8.247 10.939 -0.3424 -1.3740 1.5860 + 5008TIP3 OH269646 2.794 9.771 13.678 -0.1705 -0.1773 -0.0271 + 5008TIP3 H169647 2.829 9.797 13.592 0.7719 -0.3699 0.2916 + 5008TIP3 H269648 2.869 9.736 13.725 -1.5266 -5.4294 -1.0927 + 5009TIP3 OH269649 2.558 10.029 11.885 -0.0999 0.3075 0.4184 + 5009TIP3 H169650 2.537 10.119 11.858 1.0992 1.1427 2.0934 + 5009TIP3 H269651 2.538 9.976 11.808 -0.5032 2.0482 -0.7407 + 5010TIP3 OH269652 5.483 1.911 15.107 0.3416 0.2279 -0.2707 + 5010TIP3 H169653 5.407 1.926 15.051 -1.2858 -0.7294 1.5848 + 5010TIP3 H269654 5.459 1.949 15.191 2.5811 1.2971 -0.0253 + 5011TIP3 OH269655 9.445 3.934 12.899 -0.5110 -0.9348 -0.0098 + 5011TIP3 H169656 9.489 3.975 12.824 -0.9687 -0.0751 0.1769 + 5011TIP3 H269657 9.516 3.898 12.952 -0.2634 -3.1091 -1.7129 + 5012TIP3 OH269658 10.840 8.278 12.214 0.0987 0.0151 -0.7524 + 5012TIP3 H169659 10.795 8.194 12.203 0.9640 -0.7313 0.9229 + 5012TIP3 H269660 10.818 8.328 12.136 -1.9198 -1.0834 -0.9647 + 5013TIP3 OH269661 5.531 0.394 10.321 -0.0977 0.1353 0.2408 + 5013TIP3 H169662 5.585 0.408 10.243 -0.6921 0.4816 -0.1176 + 5013TIP3 H269663 5.441 0.403 10.290 -0.3438 0.2833 0.9732 + 5014TIP3 OH269664 1.070 7.645 12.698 0.4907 -0.0635 -0.1894 + 5014TIP3 H169665 1.122 7.695 12.636 0.5663 1.1919 0.8349 + 5014TIP3 H269666 1.123 7.643 12.778 0.4558 -1.7528 -0.1779 + 5015TIP3 OH269667 6.000 4.457 11.996 -0.1906 -0.0409 0.6398 + 5015TIP3 H169668 6.037 4.392 11.936 2.7755 1.7486 0.3051 + 5015TIP3 H269669 5.949 4.515 11.940 -0.1494 -0.2256 0.4101 + 5016TIP3 OH269670 1.527 6.123 9.013 0.0853 -0.7121 0.9394 + 5016TIP3 H169671 1.558 6.173 8.938 1.4288 -1.0665 1.2384 + 5016TIP3 H269672 1.487 6.045 8.974 1.4204 -1.2494 0.5890 + 5017TIP3 OH269673 3.446 5.994 8.125 0.0832 0.1351 -0.3377 + 5017TIP3 H169674 3.366 5.977 8.175 0.2529 0.2823 -0.0135 + 5017TIP3 H269675 3.459 6.089 8.133 1.6011 -0.1875 1.6140 + 5018TIP3 OH269676 0.495 9.103 9.757 -0.2153 0.1300 -0.1742 + 5018TIP3 H169677 0.464 9.169 9.695 1.9183 0.3746 -1.0941 + 5018TIP3 H269678 0.577 9.072 9.719 1.4324 0.5819 2.6967 + 5019TIP3 OH269679 9.544 2.613 7.490 0.0262 0.0192 -0.2794 + 5019TIP3 H169680 9.506 2.700 7.508 -1.9451 -0.7183 -0.6016 + 5019TIP3 H269681 9.530 2.600 7.396 -2.1982 -1.7038 0.2105 + 5020TIP3 OH269682 5.793 6.433 11.307 -0.2989 -0.4262 -0.5738 + 5020TIP3 H169683 5.747 6.359 11.348 -1.5659 0.7294 0.1569 + 5020TIP3 H269684 5.879 6.433 11.350 -1.0032 -0.2730 0.8941 + 5021TIP3 OH269685 4.123 7.066 12.167 -0.0242 0.5049 -0.5214 + 5021TIP3 H169686 4.132 7.011 12.090 1.0755 0.6369 -0.4974 + 5021TIP3 H269687 4.179 7.141 12.150 -1.7331 1.7996 -0.6854 + 5022TIP3 OH269688 3.169 8.106 12.032 -0.2923 -0.2954 -0.6365 + 5022TIP3 H169689 3.140 8.048 12.102 2.6877 0.7539 1.6667 + 5022TIP3 H269690 3.127 8.190 12.052 -2.1422 -0.8015 -2.1748 + 5023TIP3 OH269691 0.724 6.507 11.283 0.5008 0.0844 -0.4176 + 5023TIP3 H169692 0.773 6.569 11.228 -0.0219 1.2671 0.3951 + 5023TIP3 H269693 0.683 6.563 11.349 -1.3991 -0.9563 -0.6777 + 5024TIP3 OH269694 2.382 10.917 11.099 0.5869 -0.6308 0.0647 + 5024TIP3 H169695 2.463 10.966 11.115 -0.4085 1.1942 -0.1531 + 5024TIP3 H269696 2.335 10.922 11.183 0.3723 -1.0343 -0.0305 + 5025TIP3 OH269697 6.853 7.934 11.391 0.4346 -0.2438 0.0222 + 5025TIP3 H169698 6.843 7.839 11.399 -0.6862 -0.2056 -0.6716 + 5025TIP3 H269699 6.931 7.945 11.337 0.0587 -0.8208 -0.6750 + 5026TIP3 OH269700 11.254 10.856 10.324 0.0447 0.2244 0.2649 + 5026TIP3 H169701 11.230 10.937 10.278 -0.5135 1.0906 1.9763 + 5026TIP3 H269702 11.263 10.883 10.416 -0.7351 -1.7844 0.9792 + 5027TIP3 OH269703 11.454 0.654 12.645 -0.4202 -0.4198 -0.1180 + 5027TIP3 H169704 11.362 0.654 12.620 -0.3645 -0.0322 -0.3243 + 5027TIP3 H269705 11.487 0.571 12.612 -0.4126 -0.0390 -1.1108 + 5028TIP3 OH269706 6.966 7.812 11.748 0.6963 0.9254 0.4643 + 5028TIP3 H169707 7.023 7.771 11.684 -1.2334 -0.7060 -0.3053 + 5028TIP3 H269708 6.968 7.905 11.726 0.0504 0.4067 -2.0391 + 5029TIP3 OH269709 7.699 9.536 8.438 0.0299 -1.0088 0.4046 + 5029TIP3 H169710 7.630 9.514 8.376 0.6171 -0.9680 -0.2742 + 5029TIP3 H269711 7.780 9.525 8.389 0.4607 0.1678 0.8052 + 5030TIP3 OH269712 8.530 0.384 8.903 -0.0116 0.2715 -0.6189 + 5030TIP3 H169713 8.542 0.363 8.811 -1.9469 0.4436 -0.9591 + 5030TIP3 H269714 8.601 0.445 8.924 1.7245 -1.4070 -1.3794 + 5031TIP3 OH269715 11.065 9.785 14.758 -0.3004 -0.5367 -0.3310 + 5031TIP3 H169716 11.098 9.873 14.773 -0.6581 -0.0348 -2.1526 + 5031TIP3 H269717 11.058 9.746 14.845 1.3508 0.6782 0.3969 + 5032TIP3 OH269718 3.398 5.120 12.371 0.3730 0.0249 -0.2531 + 5032TIP3 H169719 3.422 5.147 12.459 -1.0282 -2.2049 0.9192 + 5032TIP3 H269720 3.467 5.060 12.344 1.4924 1.6997 -1.2815 + 5033TIP3 OH269721 3.525 8.396 9.754 0.1069 0.1937 -0.5896 + 5033TIP3 H169722 3.434 8.370 9.738 0.1737 -0.9921 0.7833 + 5033TIP3 H269723 3.577 8.331 9.707 0.2614 1.0282 -1.5984 + 5034TIP3 OH269724 10.938 7.383 11.079 0.8908 0.3611 0.2854 + 5034TIP3 H169725 10.951 7.322 11.152 0.3663 0.7146 0.6873 + 5034TIP3 H269726 10.938 7.327 11.001 -0.0104 -0.2212 0.6795 + 5035TIP3 OH269727 7.900 10.460 12.470 -0.2644 -0.2137 0.2155 + 5035TIP3 H169728 7.869 10.402 12.401 1.4861 -1.1045 0.1315 + 5035TIP3 H269729 7.965 10.516 12.428 -0.1966 0.1791 0.8260 + 5036TIP3 OH269730 2.266 6.962 12.424 0.1044 -0.2048 -0.1187 + 5036TIP3 H169731 2.353 6.948 12.385 -0.4946 -0.1458 -1.5610 + 5036TIP3 H269732 2.277 7.037 12.482 1.4434 -1.3794 1.2470 + 5037TIP3 OH269733 1.773 4.011 8.598 0.6095 -0.2391 0.2032 + 5037TIP3 H169734 1.754 4.098 8.561 -2.2413 -0.8238 0.0684 + 5037TIP3 H269735 1.803 3.960 8.523 -1.2745 -0.3234 -0.5392 + 5038TIP3 OH269736 7.513 6.898 10.511 0.2996 -0.3212 -0.2673 + 5038TIP3 H169737 7.591 6.849 10.535 -1.1952 -1.8800 1.7658 + 5038TIP3 H269738 7.440 6.837 10.526 -1.5086 1.8637 0.4644 + 5039TIP3 OH269739 1.588 4.687 7.366 0.1740 -0.0584 -0.3670 + 5039TIP3 H169740 1.657 4.725 7.311 -0.4939 1.1304 -0.4167 + 5039TIP3 H269741 1.579 4.748 7.439 -1.2612 0.1799 -0.7042 + 5040TIP3 OH269742 10.748 6.410 13.094 -0.3771 0.7989 0.3295 + 5040TIP3 H169743 10.729 6.479 13.159 -0.9253 -0.1069 1.1537 + 5040TIP3 H269744 10.666 6.362 13.086 0.1118 0.0046 0.0531 + 5041TIP3 OH269745 0.811 5.921 8.178 0.3523 -0.0941 0.3721 + 5041TIP3 H169746 0.744 5.974 8.136 0.2877 2.0245 2.8977 + 5041TIP3 H269747 0.763 5.854 8.226 0.3374 -1.2016 -1.1009 + 5042TIP3 OH269748 8.822 4.103 11.760 0.0763 0.0836 0.4698 + 5042TIP3 H169749 8.734 4.137 11.777 -0.6179 -0.5204 -1.5503 + 5042TIP3 H269750 8.881 4.174 11.783 -1.1739 1.7386 -1.1451 + 5043TIP3 OH269751 7.873 1.987 8.227 -0.3266 -0.3683 -0.5005 + 5043TIP3 H169752 7.840 1.913 8.278 0.3369 -0.3556 -0.0429 + 5043TIP3 H269753 7.817 2.060 8.251 -2.0895 -1.0768 -2.2252 + 5044TIP3 OH269754 11.410 4.761 9.180 0.2577 0.1502 -0.0797 + 5044TIP3 H169755 11.399 4.797 9.092 -1.0261 1.1689 0.4727 + 5044TIP3 H269756 11.342 4.803 9.233 0.1022 -1.4818 1.1065 + 5045TIP3 OH269757 1.165 8.695 12.555 0.3139 0.2754 0.2557 + 5045TIP3 H169758 1.143 8.753 12.628 -3.0250 -0.8741 0.3697 + 5045TIP3 H269759 1.129 8.740 12.478 1.0902 0.0744 -0.2280 + 5046TIP3 OH269760 8.349 0.160 8.714 -0.3044 -0.3011 0.1923 + 5046TIP3 H169761 8.333 0.140 8.807 1.9252 1.2308 0.9909 + 5046TIP3 H269762 8.432 0.116 8.695 0.8685 1.9198 -0.1182 + 5047TIP3 OH269763 9.054 9.828 9.111 0.0889 0.5604 -0.2550 + 5047TIP3 H169764 9.007 9.909 9.090 0.2503 0.4417 -1.0885 + 5047TIP3 H269765 9.133 9.831 9.057 0.3295 0.0699 0.0653 + 5048TIP3 OH269766 9.850 5.384 10.310 -0.1331 0.8796 0.0832 + 5048TIP3 H169767 9.941 5.410 10.291 -0.2484 2.3499 1.3848 + 5048TIP3 H269768 9.816 5.453 10.367 -2.5995 1.2118 -1.6316 + 5049TIP3 OH269769 2.946 5.916 11.824 -0.1834 -0.6254 -0.5456 + 5049TIP3 H169770 2.986 6.002 11.815 0.8946 -0.7560 1.9976 + 5049TIP3 H269771 2.904 5.900 11.740 2.0051 1.1224 -2.1006 + 5050TIP3 OH269772 2.510 3.751 9.307 -0.5447 0.3168 -0.6121 + 5050TIP3 H169773 2.463 3.727 9.387 -1.1455 -0.5765 -1.2180 + 5050TIP3 H269774 2.487 3.683 9.244 0.3914 0.6835 -1.3770 + 5051TIP3 OH269775 3.243 8.562 8.594 -0.1718 0.1649 0.1324 + 5051TIP3 H169776 3.281 8.528 8.675 4.5555 2.1800 -0.9214 + 5051TIP3 H269777 3.250 8.490 8.532 -0.1445 -0.1683 0.5170 + 5052TIP3 OH269778 2.240 7.028 8.584 -0.2524 0.1811 0.1121 + 5052TIP3 H169779 2.278 6.940 8.592 -0.1065 -0.0150 -2.1021 + 5052TIP3 H269780 2.247 7.049 8.491 -1.0646 2.2110 0.4518 + 5053TIP3 OH269781 6.771 4.956 11.772 0.0787 -0.1535 -0.7684 + 5053TIP3 H169782 6.682 4.964 11.737 0.0501 0.6226 -0.5446 + 5053TIP3 H269783 6.772 5.016 11.846 1.4202 1.4914 -2.0435 + 5054TIP3 OH269784 1.831 7.518 10.397 -0.2011 -0.0996 0.3859 + 5054TIP3 H169785 1.813 7.454 10.465 0.8771 -0.9572 -0.1036 + 5054TIP3 H269786 1.925 7.534 10.402 -0.2333 0.4297 -0.3822 + 5055TIP3 OH269787 1.098 0.022 13.225 0.0050 0.4138 -0.0843 + 5055TIP3 H169788 1.138 0.023 13.312 0.6931 1.6378 -0.3898 + 5055TIP3 H269789 1.005 0.006 13.242 0.0783 0.9354 0.9036 + 5056TIP3 OH269790 0.398 9.990 8.244 -0.2177 0.1159 0.1767 + 5056TIP3 H169791 0.381 10.023 8.333 -0.0316 -0.5749 0.4773 + 5056TIP3 H269792 0.317 10.008 8.196 0.4152 2.4413 -0.1368 + 5057TIP3 OH269793 4.957 1.614 10.840 -0.2065 0.0493 0.3762 + 5057TIP3 H169794 5.031 1.655 10.886 -0.6222 -1.6096 2.7421 + 5057TIP3 H269795 4.990 1.528 10.814 -0.9291 -0.2236 0.3413 + 5058TIP3 OH269796 8.619 1.555 9.876 0.3941 -0.2492 0.2372 + 5058TIP3 H169797 8.686 1.608 9.834 3.1701 -1.4522 2.7680 + 5058TIP3 H269798 8.613 1.476 9.821 0.5431 0.1475 -0.3583 + 5059TIP3 OH269799 2.112 7.777 9.385 0.6883 -0.1342 0.4684 + 5059TIP3 H169800 2.140 7.806 9.298 0.0626 -0.8799 0.0033 + 5059TIP3 H269801 2.192 7.778 9.437 0.8543 1.5828 0.2626 + 5060TIP3 OH269802 0.473 10.210 10.821 0.4431 0.0299 0.8092 + 5060TIP3 H169803 0.386 10.169 10.820 0.8907 -1.2262 -3.1573 + 5060TIP3 H269804 0.456 10.303 10.807 -0.3037 -0.3091 -0.7248 + 5061TIP3 OH269805 6.671 7.135 9.408 -0.2370 -0.2497 0.2071 + 5061TIP3 H169806 6.595 7.187 9.433 0.8193 1.9339 -0.8511 + 5061TIP3 H269807 6.672 7.138 9.312 1.8021 0.8368 0.2027 + 5062TIP3 OH269808 8.358 1.927 9.699 0.2857 -0.6340 0.2990 + 5062TIP3 H169809 8.422 1.920 9.628 0.3027 -1.6428 0.4037 + 5062TIP3 H269810 8.408 1.907 9.778 0.3038 0.6455 0.6323 + 5063TIP3 OH269811 6.224 11.111 13.676 0.4985 0.0939 -0.2797 + 5063TIP3 H169812 6.251 11.141 13.763 0.8495 -0.7190 -0.0948 + 5063TIP3 H269813 6.139 11.153 13.662 -0.2416 -0.8428 1.0697 + 5064TIP3 OH269814 7.202 2.557 9.321 0.2767 0.0558 0.1776 + 5064TIP3 H169815 7.139 2.629 9.315 -1.7194 -1.6357 -0.3626 + 5064TIP3 H269816 7.202 2.517 9.234 0.0590 -1.5804 0.8756 + 5065TIP3 OH269817 10.192 6.416 15.273 -0.0405 0.5312 -0.0531 + 5065TIP3 H169818 10.139 6.337 15.258 -0.2885 0.9834 -1.6958 + 5065TIP3 H269819 10.212 6.413 15.367 0.5367 -1.8508 -0.1726 + 5066TIP3 OH269820 1.916 2.925 15.225 -0.1743 0.3464 0.2543 + 5066TIP3 H169821 1.859 2.849 15.232 -0.8679 0.8367 0.0521 + 5066TIP3 H269822 1.982 2.900 15.160 -0.9723 0.2632 -0.5426 + 5067TIP3 OH269823 7.701 5.684 5.382 -0.3972 0.1110 0.6494 + 5067TIP3 H169824 7.792 5.711 5.382 -0.2715 -0.0714 -1.8538 + 5067TIP3 H269825 7.671 5.699 5.292 -2.1486 -2.0241 0.7840 + 5068TIP3 OH269826 10.096 2.108 13.286 -0.0267 -0.4939 -0.7467 + 5068TIP3 H169827 10.144 2.189 13.302 -1.0001 -0.2135 0.9914 + 5068TIP3 H269828 10.068 2.114 13.195 -1.1902 1.7859 -0.3124 + 5069TIP3 OH269829 4.594 1.507 14.383 -0.4767 -0.1322 0.6249 + 5069TIP3 H169830 4.565 1.519 14.293 0.5513 -1.4246 0.0945 + 5069TIP3 H269831 4.560 1.583 14.430 0.4261 1.4313 -1.1834 + 5070TIP3 OH269832 10.809 3.722 7.252 -0.5752 0.2277 0.2357 + 5070TIP3 H169833 10.825 3.663 7.325 -1.1519 0.5090 0.5996 + 5070TIP3 H269834 10.714 3.719 7.239 -0.5619 0.7354 -0.0235 + 5071TIP3 OH269835 8.058 5.444 7.178 0.2816 -0.6297 -0.2522 + 5071TIP3 H169836 8.056 5.349 7.187 0.1009 -0.4661 2.0425 + 5071TIP3 H269837 8.058 5.477 7.268 -1.2936 1.5921 -0.9699 + 5072TIP3 OH269838 10.214 6.997 14.032 0.3849 0.1588 -0.0184 + 5072TIP3 H169839 10.237 7.077 14.080 -3.7608 1.2850 0.5628 + 5072TIP3 H269840 10.202 6.931 14.100 3.3382 -0.9788 -0.4641 + 5073TIP3 OH269841 5.166 7.059 13.293 0.3851 0.1453 -0.1228 + 5073TIP3 H169842 5.071 7.066 13.285 0.1337 -1.9544 0.4025 + 5073TIP3 H269843 5.186 6.968 13.270 2.3369 0.6624 -0.6846 + 5074TIP3 OH269844 8.937 10.635 12.260 -0.6810 0.0302 -0.1535 + 5074TIP3 H169845 8.852 10.595 12.238 0.5490 -2.7791 -0.1531 + 5074TIP3 H269846 8.946 10.622 12.354 -0.9151 1.8625 0.1685 + 5075TIP3 OH269847 11.510 7.865 10.328 0.1435 0.1810 -0.0377 + 5075TIP3 H169848 11.578 7.910 10.378 0.8532 -1.6010 0.6874 + 5075TIP3 H269849 11.483 7.929 10.262 1.4319 1.4774 0.6220 + 5076TIP3 OH269850 10.447 1.811 14.117 -0.2747 -0.3003 0.9654 + 5076TIP3 H169851 10.360 1.771 14.105 0.1542 -1.2330 0.8536 + 5076TIP3 H269852 10.487 1.760 14.187 0.4720 -0.3892 0.4886 + 5077TIP3 OH269853 3.479 7.652 10.574 0.2152 0.0808 -0.0293 + 5077TIP3 H169854 3.531 7.709 10.631 -0.3549 -0.2805 0.8748 + 5077TIP3 H269855 3.523 7.656 10.489 -0.5480 2.9037 -0.3804 + 5078TIP3 OH269856 11.493 10.669 10.517 0.2084 0.0472 0.2861 + 5078TIP3 H169857 11.577 10.695 10.479 0.9042 -0.9007 1.1046 + 5078TIP3 H269858 11.456 10.607 10.454 0.7758 -0.5772 0.5572 + 5079TIP3 OH269859 7.301 3.367 12.878 0.4990 0.2404 0.6850 + 5079TIP3 H169860 7.255 3.284 12.885 0.9261 0.0230 0.9470 + 5079TIP3 H269861 7.323 3.389 12.969 0.7056 0.4575 0.5824 + 5080TIP3 OH269862 9.489 8.635 13.886 -0.8490 -0.1169 -0.1924 + 5080TIP3 H169863 9.517 8.695 13.817 -0.9159 -1.0546 -1.0476 + 5080TIP3 H269864 9.480 8.691 13.964 2.1398 0.4793 -0.1589 + 5081TIP3 OH269865 0.500 4.542 13.593 -0.0826 -0.2034 0.1987 + 5081TIP3 H169866 0.443 4.599 13.541 -0.3101 0.0954 0.7728 + 5081TIP3 H269867 0.541 4.600 13.656 1.8396 -0.1679 -0.9911 + 5082TIP3 OH269868 7.524 4.463 14.140 -0.4010 0.1326 0.0165 + 5082TIP3 H169869 7.495 4.543 14.096 -0.9572 -0.8342 -1.4361 + 5082TIP3 H269870 7.555 4.493 14.226 1.3224 2.1753 -1.2167 + 5083TIP3 OH269871 5.366 9.606 14.054 -0.2571 0.0042 0.2461 + 5083TIP3 H169872 5.460 9.627 14.060 0.1633 -1.2248 -1.4882 + 5083TIP3 H269873 5.336 9.610 14.145 1.1918 1.6102 0.7206 + 5084TIP3 OH269874 11.264 4.835 8.606 0.7146 -0.1616 0.5728 + 5084TIP3 H169875 11.349 4.878 8.609 0.6037 0.1171 -0.1916 + 5084TIP3 H269876 11.253 4.807 8.515 1.0912 -2.4723 1.1713 + 5085TIP3 OH269877 9.339 9.736 13.151 -0.1830 0.0796 0.8140 + 5085TIP3 H169878 9.254 9.716 13.190 -0.4082 0.3389 0.4644 + 5085TIP3 H269879 9.334 9.701 13.062 0.8683 -1.8704 1.4600 + 5086TIP3 OH269880 0.687 2.983 13.849 0.0382 -0.2749 -0.0069 + 5086TIP3 H169881 0.779 2.985 13.875 -0.0817 -0.7628 0.4736 + 5086TIP3 H269882 0.641 3.028 13.920 -0.3670 -2.1732 0.9975 + 5087TIP3 OH269883 0.495 7.345 8.947 -0.1122 0.2762 0.0440 + 5087TIP3 H169884 0.465 7.407 9.014 -0.2038 0.7554 -0.4320 + 5087TIP3 H269885 0.590 7.348 8.953 -0.1275 -0.0201 0.4538 + 5088TIP3 OH269886 11.592 5.002 13.809 0.3170 0.0553 -0.7335 + 5088TIP3 H169887 11.552 5.008 13.722 -1.8600 -0.6476 0.1545 + 5088TIP3 H269888 11.561 5.080 13.855 1.8856 0.6955 -0.7158 + 5089TIP3 OH269889 6.539 11.008 14.331 -0.3327 0.7788 0.0955 + 5089TIP3 H169890 6.498 11.055 14.403 1.4011 0.3394 1.4393 + 5089TIP3 H269891 6.610 11.065 14.302 0.2983 0.0565 0.1660 + 5090TIP3 OH269892 5.346 2.941 10.599 0.4013 -0.3332 0.3863 + 5090TIP3 H169893 5.267 2.942 10.544 0.2679 -0.6770 0.5674 + 5090TIP3 H269894 5.373 2.849 10.601 1.6993 -0.0257 -0.9340 + 5091TIP3 OH269895 1.160 3.370 10.147 0.1506 -0.0138 0.2342 + 5091TIP3 H169896 1.178 3.281 10.174 -1.5739 -0.4476 0.0425 + 5091TIP3 H269897 1.090 3.400 10.205 0.0932 0.8970 -0.2832 + 5092TIP3 OH269898 9.693 7.392 7.626 -0.6511 -0.3592 0.4100 + 5092TIP3 H169899 9.734 7.466 7.580 0.8781 -0.9842 0.7018 + 5092TIP3 H269900 9.656 7.338 7.556 -0.0047 -0.3330 0.0400 + 5093TIP3 OH269901 6.382 4.845 12.513 0.1106 -0.5869 -0.0236 + 5093TIP3 H169902 6.393 4.851 12.608 -0.9736 0.4825 0.0513 + 5093TIP3 H269903 6.471 4.850 12.479 0.4550 -0.0929 0.8977 + 5094TIP3 OH269904 8.552 3.594 13.772 -0.2499 -0.0857 0.1051 + 5094TIP3 H169905 8.586 3.675 13.735 -2.6307 0.2154 -1.5953 + 5094TIP3 H269906 8.583 3.526 13.713 0.3991 -0.2634 0.6324 + 5095TIP3 OH269907 4.492 2.488 8.162 -0.0748 0.5030 0.1243 + 5095TIP3 H169908 4.463 2.397 8.151 3.3290 -1.2254 3.2397 + 5095TIP3 H269909 4.575 2.493 8.115 0.1926 1.7141 0.6788 + 5096TIP3 OH269910 3.674 10.486 12.331 0.2028 -0.1426 0.5722 + 5096TIP3 H169911 3.739 10.490 12.261 0.9021 -2.1436 1.0390 + 5096TIP3 H269912 3.593 10.461 12.286 -0.0707 1.3906 0.1313 + 5097TIP3 OH269913 5.954 4.789 8.615 -0.1424 -0.3506 -0.1846 + 5097TIP3 H169914 6.031 4.797 8.558 -0.8744 0.6735 -1.0800 + 5097TIP3 H269915 5.922 4.879 8.624 -0.6514 -0.6416 1.0022 + 5098TIP3 OH269916 0.798 9.562 11.065 0.0040 -0.1256 0.1731 + 5098TIP3 H169917 0.746 9.533 11.140 1.1676 -0.2068 0.9799 + 5098TIP3 H269918 0.738 9.558 10.991 -1.1796 -0.0476 1.0967 + 5099TIP3 OH269919 5.548 2.992 8.758 -0.2538 0.2182 0.1486 + 5099TIP3 H169920 5.509 3.059 8.701 -1.4443 -0.7027 -0.1589 + 5099TIP3 H269921 5.636 3.025 8.777 0.5277 0.1975 -2.9043 + 5100TIP3 OH269922 7.317 5.863 7.461 0.1690 0.8359 0.3214 + 5100TIP3 H169923 7.318 5.815 7.544 -1.2513 0.6397 0.2566 + 5100TIP3 H269924 7.379 5.816 7.405 -0.6772 -0.5619 0.4873 + 5101TIP3 OH269925 7.001 2.468 12.010 0.7718 0.4773 -0.2557 + 5101TIP3 H169926 7.023 2.502 12.097 0.5113 1.0588 -0.4120 + 5101TIP3 H269927 6.972 2.545 11.961 -1.3765 -0.1887 -0.1229 + 5102TIP3 OH269928 4.591 0.153 12.243 0.3899 0.2264 -0.1420 + 5102TIP3 H169929 4.615 0.192 12.159 -0.6135 -1.5293 -1.3218 + 5102TIP3 H269930 4.655 0.083 12.255 0.9774 0.9313 0.9616 + 5103TIP3 OH269931 9.769 5.611 8.133 -0.4639 0.0691 -0.2286 + 5103TIP3 H169932 9.796 5.534 8.182 -0.9448 -1.6687 -2.5113 + 5103TIP3 H269933 9.843 5.671 8.139 0.8330 -1.4761 -0.1656 + 5104TIP3 OH269934 6.975 5.629 13.359 -0.0279 0.4093 0.2165 + 5104TIP3 H169935 6.992 5.723 13.362 0.9353 0.2430 0.4550 + 5104TIP3 H269936 6.992 5.599 13.449 0.8071 -0.1645 -0.1243 + 5105TIP3 OH269937 7.592 0.071 13.635 -0.2252 0.1191 0.3168 + 5105TIP3 H169938 7.653 0.144 13.625 1.7499 -1.6713 -2.1755 + 5105TIP3 H269939 7.525 0.087 13.569 0.1887 -0.2621 -0.2050 + 5106TIP3 OH269940 3.897 8.646 9.097 -0.3317 -0.1185 0.1968 + 5106TIP3 H169941 3.941 8.682 9.020 -0.9563 0.4503 0.0891 + 5106TIP3 H269942 3.967 8.606 9.149 0.1891 0.0766 -0.3429 + 5107TIP3 OH269943 5.408 8.375 10.516 0.0440 0.2173 0.7222 + 5107TIP3 H169944 5.444 8.321 10.586 0.7949 0.1493 0.2973 + 5107TIP3 H269945 5.484 8.408 10.469 -0.3770 1.9913 1.2010 + 5108TIP3 OH269946 9.254 8.288 9.949 0.5141 -0.0448 0.8466 + 5108TIP3 H169947 9.248 8.279 10.044 0.3632 0.6492 0.9085 + 5108TIP3 H269948 9.343 8.260 9.928 0.0995 -1.5442 1.0149 + 5109TIP3 OH269949 3.807 4.738 11.464 -0.1922 -0.0223 -0.4306 + 5109TIP3 H169950 3.778 4.652 11.493 1.1927 0.0499 1.3647 + 5109TIP3 H269951 3.731 4.795 11.476 -0.0507 -0.2564 2.1337 + 5110TIP3 OH269952 2.925 8.927 12.897 -0.2555 0.7865 -0.2062 + 5110TIP3 H169953 2.914 8.834 12.877 -0.6337 1.0242 -1.1932 + 5110TIP3 H269954 2.854 8.948 12.957 0.6884 0.1213 1.1853 + 5111TIP3 OH269955 9.456 7.852 7.958 -0.5256 -0.2558 -0.3637 + 5111TIP3 H169956 9.491 7.908 7.889 0.7690 0.5150 0.8853 + 5111TIP3 H269957 9.444 7.767 7.915 0.3360 0.1769 -1.5186 + 5112TIP3 OH269958 10.361 6.747 12.175 -0.6108 -0.5333 -0.6919 + 5112TIP3 H169959 10.370 6.823 12.117 -0.2821 0.0196 0.0536 + 5112TIP3 H269960 10.377 6.783 12.263 1.0598 -1.7495 -0.4586 + 5113TIP3 OH269961 10.077 11.491 8.505 0.4983 0.6355 -0.0013 + 5113TIP3 H169962 10.012 11.469 8.438 1.3409 2.4674 -1.5102 + 5113TIP3 H269963 10.046 11.573 8.543 1.8748 1.5408 -0.7479 + 5114TIP3 OH269964 11.176 2.657 8.840 0.4829 0.3521 -0.3424 + 5114TIP3 H169965 11.185 2.563 8.854 -1.2442 0.2241 0.2119 + 5114TIP3 H269966 11.094 2.680 8.884 0.3135 1.9214 -1.3802 + 5115TIP3 OH269967 11.043 11.280 11.380 0.3011 -0.5770 -0.0862 + 5115TIP3 H169968 11.134 11.257 11.363 0.1094 -0.3537 -1.5728 + 5115TIP3 H269969 11.018 11.335 11.306 -1.3554 -1.5109 -0.2785 + 5116TIP3 OH269970 3.810 9.325 8.982 -0.3823 -0.0090 0.0584 + 5116TIP3 H169971 3.865 9.274 9.041 -0.1375 -1.1016 -1.0906 + 5116TIP3 H269972 3.721 9.293 8.999 -0.2868 -0.4785 -0.3020 + 5117TIP3 OH269973 4.455 6.386 10.432 0.7238 0.4112 -0.0687 + 5117TIP3 H169974 4.518 6.339 10.377 1.9511 1.3407 0.5094 + 5117TIP3 H269975 4.431 6.463 10.380 -0.5128 -0.2791 -0.5829 + 5118TIP3 OH269976 2.552 6.876 9.168 0.1546 -0.2997 0.0313 + 5118TIP3 H169977 2.612 6.945 9.139 -1.2762 0.3352 -1.5455 + 5118TIP3 H269978 2.477 6.882 9.109 -0.1667 -3.0150 0.0125 + 5119TIP3 OH269979 6.413 4.633 15.191 -0.7976 -0.0534 -0.4059 + 5119TIP3 H169980 6.440 4.717 15.153 -1.5786 0.5951 0.4206 + 5119TIP3 H269981 6.403 4.651 15.284 0.3626 -1.4310 0.0135 + 5120TIP3 OH269982 0.825 11.010 9.069 -0.0849 0.0424 0.4144 + 5120TIP3 H169983 0.890 11.069 9.030 0.0958 -1.8192 -2.3728 + 5120TIP3 H269984 0.752 11.066 9.094 1.8044 1.9588 2.0293 + 5121TIP3 OH269985 3.929 9.000 8.637 0.2345 -0.3429 0.7152 + 5121TIP3 H169986 4.000 9.064 8.646 -0.1409 0.6092 -2.0318 + 5121TIP3 H269987 3.849 9.052 8.641 -0.0960 -0.6415 -0.9794 + 5122TIP3 OH269988 3.141 5.289 13.040 0.3497 0.0304 -0.2638 + 5122TIP3 H169989 3.068 5.328 12.991 0.6306 0.4737 -0.3315 + 5122TIP3 H269990 3.200 5.255 12.973 0.0751 -0.5753 -0.2033 + 5123TIP3 OH269991 0.526 4.951 12.270 -0.3396 0.3244 -0.2247 + 5123TIP3 H169992 0.577 4.895 12.328 2.7656 2.6557 -0.4163 + 5123TIP3 H269993 0.481 5.012 12.329 -1.5792 -0.6385 -0.1334 + 5124TIP3 OH269994 1.216 10.578 10.172 0.2572 -0.3598 -0.2637 + 5124TIP3 H169995 1.241 10.508 10.232 0.5203 -0.7195 -0.7806 + 5124TIP3 H269996 1.240 10.659 10.217 1.6593 -0.6658 -0.4243 + 5125TIP3 OH269997 2.896 10.604 9.538 -0.2856 0.0861 0.0866 + 5125TIP3 H169998 2.802 10.591 9.529 -0.4252 -0.2272 1.6547 + 5125TIP3 H269999 2.908 10.699 9.546 -0.3621 0.1913 -0.8742 + 5126TIP3 OH270000 5.478 11.302 11.758 -0.5250 -0.3478 0.6321 + 5126TIP3 H170001 5.441 11.348 11.833 0.5980 -1.0332 1.6564 + 5126TIP3 H270002 5.571 11.295 11.778 -0.1786 -0.4549 -0.8931 + 5127TIP3 OH270003 8.509 10.738 7.612 0.0707 -0.0727 -0.4255 + 5127TIP3 H170004 8.477 10.828 7.617 1.0620 0.3402 -1.1227 + 5127TIP3 H270005 8.513 10.720 7.518 0.5392 -0.5963 -0.3055 + 5128TIP3 OH270006 2.446 8.845 12.048 0.6910 0.1270 -0.4349 + 5128TIP3 H170007 2.519 8.850 11.985 0.5645 -3.0497 -1.0244 + 5128TIP3 H270008 2.489 8.827 12.132 0.6901 1.1509 -0.2020 + 5129TIP3 OH270009 8.586 8.482 9.583 0.0332 -0.1490 -0.2818 + 5129TIP3 H170010 8.557 8.395 9.553 2.5230 -0.4474 -2.1854 + 5129TIP3 H270011 8.555 8.542 9.516 1.2624 -0.1094 -0.8551 + 5130TIP3 OH270012 11.283 2.223 13.478 -0.4941 0.2865 0.5280 + 5130TIP3 H170013 11.356 2.267 13.435 0.4564 -2.5113 -0.9480 + 5130TIP3 H270014 11.206 2.248 13.426 0.0423 0.1782 -0.3464 + 5131TIP3 OH270015 1.754 5.656 10.655 -0.0434 0.3918 0.8606 + 5131TIP3 H170016 1.783 5.709 10.581 -1.5543 1.2293 0.8233 + 5131TIP3 H270017 1.745 5.718 10.727 -1.6550 0.1957 0.8656 + 5132TIP3 OH270018 9.115 1.665 10.209 -0.2480 0.2235 0.1995 + 5132TIP3 H170019 9.155 1.716 10.139 -0.8160 -1.5767 -1.5485 + 5132TIP3 H270020 9.177 1.593 10.225 -0.7147 -0.0924 0.6201 + 5133TIP3 OH270021 10.412 8.353 7.121 -0.4677 -0.1447 -0.0538 + 5133TIP3 H170022 10.338 8.384 7.068 -1.2303 0.2583 1.2081 + 5133TIP3 H270023 10.460 8.433 7.144 -0.8168 -0.1845 0.8344 + 5134TIP3 OH270024 5.439 10.344 8.529 -0.4440 0.2736 0.3490 + 5134TIP3 H170025 5.473 10.406 8.593 1.5727 0.8781 -1.1712 + 5134TIP3 H270026 5.501 10.270 8.532 -1.9704 -1.0322 1.0913 + 5135TIP3 OH270027 7.773 4.528 12.766 -0.5205 0.2234 0.5569 + 5135TIP3 H170028 7.835 4.485 12.706 -1.2056 0.2333 -0.1716 + 5135TIP3 H270029 7.827 4.553 12.841 0.1318 -0.8170 0.4605 + 5136TIP3 OH270030 11.234 9.531 12.702 0.1321 -0.1590 -0.7620 + 5136TIP3 H170031 11.214 9.546 12.794 0.7925 -1.4041 -0.3979 + 5136TIP3 H270032 11.154 9.491 12.667 -0.0573 0.1567 -0.6971 + 5137TIP3 OH270033 0.479 1.618 10.083 0.0886 -0.1135 0.0944 + 5137TIP3 H170034 0.537 1.694 10.082 -0.2563 0.2667 -3.2876 + 5137TIP3 H270035 0.413 1.638 10.149 1.5261 1.2220 1.2133 + 5138TIP3 OH270036 3.527 3.105 13.230 -0.3881 -0.2822 0.1815 + 5138TIP3 H170037 3.527 3.122 13.136 -0.4019 0.5540 0.3254 + 5138TIP3 H270038 3.585 3.029 13.240 -1.8707 -1.5725 -0.6822 + 5139TIP3 OH270039 6.751 10.532 8.527 0.4926 0.3193 -0.1522 + 5139TIP3 H170040 6.718 10.447 8.556 0.9678 0.3996 0.6633 + 5139TIP3 H270041 6.845 10.520 8.520 0.3048 -0.0082 -2.8037 + 5140TIP3 OH270042 8.715 6.890 8.705 0.5291 -0.1444 0.3374 + 5140TIP3 H170043 8.734 6.918 8.615 -3.7073 -1.1559 -1.0842 + 5140TIP3 H270044 8.721 6.794 8.702 2.9957 -0.1472 1.9915 + 5141TIP3 OH270045 7.952 6.107 12.702 0.0646 0.0650 -0.0947 + 5141TIP3 H170046 7.856 6.106 12.700 0.0732 -0.4224 -0.8811 + 5141TIP3 H270047 7.974 6.145 12.787 -0.8239 0.0147 0.1713 + 5142TIP3 OH270048 4.997 1.621 10.437 -0.1999 0.3561 0.0543 + 5142TIP3 H170049 4.916 1.651 10.479 -0.4900 -0.1761 -0.1178 + 5142TIP3 H270050 4.989 1.651 10.346 -0.5290 -0.3116 -0.1389 + 5143TIP3 OH270051 2.797 9.782 7.484 -0.2563 -0.0216 -0.0194 + 5143TIP3 H170052 2.720 9.726 7.488 0.4469 -0.9736 0.4983 + 5143TIP3 H270053 2.844 9.753 7.406 0.5498 -0.7639 0.7199 + 5144TIP3 OH270054 1.021 1.847 8.524 -0.2172 -0.4035 0.1419 + 5144TIP3 H170055 1.027 1.942 8.532 -0.1008 -0.0114 -3.1734 + 5144TIP3 H270056 1.097 1.813 8.571 0.7520 1.2548 -0.1879 + 5145TIP3 OH270057 11.370 6.302 8.494 0.0636 -0.0108 -0.1769 + 5145TIP3 H170058 11.353 6.338 8.407 -1.6429 -0.2163 0.0431 + 5145TIP3 H270059 11.455 6.339 8.519 -1.0466 2.9173 -0.4361 + 5146TIP3 OH270060 4.871 4.885 14.499 0.2315 0.6032 0.0714 + 5146TIP3 H170061 4.865 4.812 14.438 1.1116 -0.6970 1.4805 + 5146TIP3 H270062 4.783 4.892 14.537 0.7849 -1.6474 1.9940 + 5147TIP3 OH270063 9.433 8.899 9.107 -0.7528 0.0359 -0.5861 + 5147TIP3 H170064 9.475 8.813 9.094 -0.8515 0.1633 -1.9576 + 5147TIP3 H270065 9.401 8.897 9.197 0.3893 -0.8645 -0.1720 + 5148TIP3 OH270066 5.751 6.228 8.121 0.0593 0.1088 -0.6299 + 5148TIP3 H170067 5.810 6.269 8.059 1.7999 -0.4673 0.5739 + 5148TIP3 H270068 5.747 6.290 8.195 2.0412 -1.3590 0.8282 + 5149TIP3 OH270069 0.607 9.418 7.864 0.0495 0.2586 0.8509 + 5149TIP3 H170070 0.520 9.458 7.868 -0.8035 -1.1810 -1.2995 + 5149TIP3 H270071 0.665 9.488 7.834 -0.2222 1.3422 2.6970 + 5150TIP3 OH270072 3.008 10.622 13.917 0.1651 -0.1376 -0.0279 + 5150TIP3 H170073 2.999 10.527 13.929 0.1661 -0.5429 -2.6952 + 5150TIP3 H270074 3.101 10.639 13.928 0.0353 -0.2461 1.4386 + 5151TIP3 OH270075 4.227 6.508 12.869 0.4215 0.6585 -0.1876 + 5151TIP3 H170076 4.169 6.437 12.842 0.7420 0.2063 0.2974 + 5151TIP3 H270077 4.169 6.583 12.880 -0.2647 -0.0586 1.3563 + 5152TIP3 OH270078 5.564 9.153 13.316 0.5793 -0.2025 0.0961 + 5152TIP3 H170079 5.471 9.159 13.337 0.2565 -1.2020 -0.9388 + 5152TIP3 H270080 5.571 9.188 13.227 1.2865 0.3506 0.3583 + 5153TIP3 OH270081 5.562 11.569 9.286 0.1167 0.4296 -0.3182 + 5153TIP3 H170082 5.564 11.474 9.278 -0.0498 0.3836 0.1475 + 5153TIP3 H270083 5.485 11.586 9.341 1.5206 0.6823 1.6514 + 5154TIP3 OH270084 0.725 10.783 14.493 0.0556 0.6387 0.4203 + 5154TIP3 H170085 0.808 10.796 14.447 -1.1044 -0.2544 -2.1959 + 5154TIP3 H270086 0.749 10.774 14.585 3.0042 -0.7316 -0.3424 + 5155TIP3 OH270087 10.960 5.018 7.801 -0.2014 -0.3132 0.3707 + 5155TIP3 H170088 11.001 5.077 7.738 -0.2174 0.7411 1.3207 + 5155TIP3 H270089 10.924 4.947 7.747 0.7541 -0.0310 -0.6930 + 5156TIP3 OH270090 10.421 2.979 12.222 -0.4970 -0.0486 -0.0514 + 5156TIP3 H170091 10.327 2.966 12.214 -0.4155 -2.2458 1.5461 + 5156TIP3 H270092 10.453 2.984 12.132 -2.0055 -0.5520 -0.6388 + 5157TIP3 OH270093 7.450 9.989 8.802 0.1155 0.2297 0.0780 + 5157TIP3 H170094 7.398 10.048 8.747 1.7963 1.5758 -0.1573 + 5157TIP3 H270095 7.516 9.953 8.742 0.1310 -0.6006 0.5849 + 5158TIP3 OH270096 7.051 5.700 9.399 0.5257 0.4311 0.5533 + 5158TIP3 H170097 7.041 5.742 9.313 3.5480 1.5546 0.6443 + 5158TIP3 H270098 7.024 5.610 9.385 0.3979 0.7332 -1.4301 + 5159TIP3 OH270099 2.611 10.500 12.304 0.5460 -0.0814 -0.0507 + 5159TIP3 H170100 2.652 10.531 12.385 0.0158 3.2365 -0.9044 + 5159TIP3 H270101 2.555 10.427 12.331 0.0285 1.2101 2.6809 + 5160TIP3 OH270102 5.501 6.531 13.993 0.4101 -0.1399 0.0533 + 5160TIP3 H170103 5.429 6.482 14.031 0.6515 1.4284 2.7656 + 5160TIP3 H270104 5.473 6.548 13.903 -0.4738 -3.5050 -0.4423 + 5161TIP3 OH270105 0.468 6.764 8.885 0.4871 -0.5271 0.1875 + 5161TIP3 H170106 0.397 6.775 8.821 0.8790 0.7017 -0.0695 + 5161TIP3 H270107 0.519 6.845 8.878 1.9059 -1.3687 0.3921 + 5162TIP3 OH270108 10.480 3.376 7.808 0.1449 -0.1571 -0.1055 + 5162TIP3 H170109 10.552 3.349 7.865 0.5859 1.5307 0.1738 + 5162TIP3 H270110 10.518 3.377 7.720 -0.0673 -1.0557 -0.2251 + 5163TIP3 OH270111 5.337 8.594 12.108 0.4581 0.0462 -0.2710 + 5163TIP3 H170112 5.328 8.498 12.109 -0.6537 0.1298 -1.1859 + 5163TIP3 H270113 5.248 8.627 12.113 0.6356 1.0068 -2.3827 + 5164TIP3 OH270114 11.114 9.212 9.925 -0.2834 0.1141 0.1867 + 5164TIP3 H170115 11.208 9.202 9.913 0.0735 2.7065 0.2661 + 5164TIP3 H270116 11.092 9.147 9.992 1.8822 0.8923 1.7882 + 5165TIP3 OH270117 7.303 1.991 7.359 -0.6524 -0.5236 0.5585 + 5165TIP3 H170118 7.276 1.906 7.396 0.1117 -0.1746 1.9971 + 5165TIP3 H270119 7.263 2.056 7.417 -0.0086 0.0739 0.3488 + 5166TIP3 OH270120 0.561 6.005 8.111 -0.0986 0.1501 0.0360 + 5166TIP3 H170121 0.532 6.000 8.202 0.8085 -1.0329 0.2743 + 5166TIP3 H270122 0.480 6.002 8.060 -0.5598 -0.2052 0.7725 + 5167TIP3 OH270123 5.235 6.955 12.365 0.2886 -0.2794 -0.3702 + 5167TIP3 H170124 5.168 6.938 12.432 0.7636 -0.3208 0.1031 + 5167TIP3 H270125 5.309 6.900 12.391 0.4106 -0.4321 -1.0373 + 5168TIP3 OH270126 1.642 4.282 10.115 0.1494 -0.3451 0.1160 + 5168TIP3 H170127 1.688 4.206 10.080 0.6810 -0.0407 0.1444 + 5168TIP3 H270128 1.652 4.275 10.210 0.3584 -0.1365 0.1079 + 5169TIP3 OH270129 7.853 6.733 11.313 0.0611 0.1634 0.2674 + 5169TIP3 H170130 7.939 6.696 11.330 0.1635 0.4269 0.3207 + 5169TIP3 H270131 7.798 6.699 11.384 -0.1749 -0.9885 -0.4368 + 5170TIP3 OH270132 9.362 1.548 12.022 0.4773 0.1213 0.3415 + 5170TIP3 H170133 9.301 1.484 12.058 -0.2861 1.7384 2.0836 + 5170TIP3 H270134 9.309 1.600 11.962 0.5042 0.5674 0.6990 + 5171TIP3 OH270135 0.555 11.121 10.789 0.5842 -0.8410 0.3701 + 5171TIP3 H170136 0.647 11.100 10.808 0.4540 -2.7805 -0.7995 + 5171TIP3 H270137 0.510 11.108 10.872 1.4380 0.8949 1.1530 + 5172TIP3 OH270138 4.463 8.691 10.197 -0.7103 -0.0247 0.5248 + 5172TIP3 H170139 4.467 8.631 10.272 -0.7071 -1.3582 -0.5125 + 5172TIP3 H270140 4.372 8.688 10.169 -0.7454 0.5928 0.5476 + 5173TIP3 OH270141 0.483 2.601 11.029 0.0796 0.0412 -0.3074 + 5173TIP3 H170142 0.418 2.634 10.967 -1.2480 1.5960 1.7949 + 5173TIP3 H270143 0.449 2.625 11.115 3.5621 1.1615 0.9080 + 5174TIP3 OH270144 5.725 1.877 10.202 0.2500 0.0899 -0.0676 + 5174TIP3 H170145 5.661 1.917 10.260 -0.1249 -0.0433 -0.3807 + 5174TIP3 H270146 5.692 1.788 10.187 -0.0258 0.3374 -1.0168 + 5175TIP3 OH270147 1.557 0.389 12.765 -0.1270 -0.0816 0.0204 + 5175TIP3 H170148 1.500 0.388 12.688 -0.1760 -0.5968 0.0566 + 5175TIP3 H270149 1.510 0.443 12.828 -0.0222 0.4519 -0.3548 + 5176TIP3 OH270150 4.117 8.528 10.620 0.4546 -0.0060 0.0186 + 5176TIP3 H170151 4.191 8.516 10.680 -1.2376 -1.7442 1.9420 + 5176TIP3 H270152 4.076 8.442 10.615 0.1374 0.2140 -3.2713 + 5177TIP3 OH270153 6.901 1.533 15.084 -0.1246 0.2512 -0.2475 + 5177TIP3 H170154 6.811 1.549 15.113 0.5051 -0.1480 2.1246 + 5177TIP3 H270155 6.922 1.446 15.116 0.6585 -0.2971 -2.0864 + 5178TIP3 OH270156 10.757 8.348 7.147 0.1604 -0.4570 -0.0755 + 5178TIP3 H170157 10.763 8.304 7.232 -1.7132 -1.1886 -0.2603 + 5178TIP3 H270158 10.710 8.429 7.165 -1.1030 -1.0589 -0.5141 + 5179TIP3 OH270159 8.291 9.354 8.746 0.4061 -0.5202 0.3497 + 5179TIP3 H170160 8.362 9.339 8.683 0.3611 -1.2232 0.4481 + 5179TIP3 H270161 8.304 9.285 8.812 -1.7139 -2.1912 -0.8385 + 5180TIP3 OH270162 10.135 10.341 9.023 -0.0710 0.0607 -0.1036 + 5180TIP3 H170163 10.194 10.376 9.090 -0.4122 -0.4425 0.4725 + 5180TIP3 H270164 10.089 10.418 8.989 0.5159 0.3867 -0.1683 + 5181TIP3 OH270165 5.303 8.626 10.626 0.5544 0.0077 -0.0786 + 5181TIP3 H170166 5.258 8.548 10.659 -0.2638 0.0062 -1.1440 + 5181TIP3 H270167 5.349 8.596 10.547 0.8223 0.4508 -0.0956 + 5182TIP3 OH270168 2.644 7.082 11.429 0.6334 0.3148 0.0621 + 5182TIP3 H170169 2.629 6.995 11.393 3.0869 -0.2511 0.2546 + 5182TIP3 H270170 2.678 7.133 11.356 3.0126 -0.0760 0.7963 + 5183TIP3 OH270171 4.465 7.010 9.758 0.2823 -0.0273 0.8950 + 5183TIP3 H170172 4.439 6.941 9.698 3.4698 -1.1376 0.5778 + 5183TIP3 H270173 4.386 7.062 9.771 -1.4223 -1.8229 -1.4120 + 5184TIP3 OH270174 0.828 7.407 8.295 -0.4947 0.1714 0.1119 + 5184TIP3 H170175 0.768 7.407 8.220 -1.5393 -0.6617 0.9112 + 5184TIP3 H270176 0.849 7.315 8.308 0.1478 0.3673 0.4833 + 5185TIP3 OH270177 3.917 3.897 14.655 -0.3705 -0.0574 0.2922 + 5185TIP3 H170178 3.847 3.961 14.651 -0.7450 -0.4703 0.1362 + 5185TIP3 H270179 3.994 3.947 14.681 -0.6946 0.4208 0.3436 + 5186TIP3 OH270180 5.877 11.101 10.557 0.7501 0.6160 0.0304 + 5186TIP3 H170181 5.847 11.147 10.479 -2.1053 -0.1286 0.5742 + 5186TIP3 H270182 5.843 11.152 10.630 0.0846 -0.7161 0.6908 + 5187TIP3 OH270183 9.790 5.500 7.274 0.4001 0.2106 -0.0306 + 5187TIP3 H170184 9.761 5.410 7.257 1.4344 -0.1913 0.2619 + 5187TIP3 H270185 9.708 5.550 7.285 -0.1878 -1.0286 1.5689 + 5188TIP3 OH270186 7.873 5.000 9.112 0.1615 -0.0711 0.1491 + 5188TIP3 H170187 7.927 5.049 9.174 0.6183 -0.6002 0.1852 + 5188TIP3 H270188 7.881 5.048 9.030 0.3460 0.0948 0.2629 + 5189TIP3 OH270189 9.110 4.563 11.358 -0.5216 0.4155 0.0226 + 5189TIP3 H170190 9.129 4.568 11.264 -2.0295 1.3794 -0.2586 + 5189TIP3 H270191 9.146 4.478 11.385 1.9913 1.1011 -0.9006 + 5190TIP3 OH270192 0.714 8.096 11.719 -0.4129 0.3229 0.2215 + 5190TIP3 H170193 0.706 8.189 11.741 -0.4912 0.0197 1.5855 + 5190TIP3 H270194 0.748 8.056 11.799 -3.7409 -1.3760 0.9602 + 5191TIP3 OH270195 8.704 5.819 10.456 0.5157 -0.1992 0.6735 + 5191TIP3 H170196 8.707 5.812 10.551 0.4231 1.2516 0.8063 + 5191TIP3 H270197 8.774 5.762 10.425 0.5439 -0.6793 1.6016 + 5192TIP3 OH270198 7.761 4.968 9.729 -0.0706 0.4872 -0.0397 + 5192TIP3 H170199 7.852 4.997 9.725 -0.0387 0.8905 2.2443 + 5192TIP3 H270200 7.716 5.036 9.780 -0.4140 -2.2795 3.7667 + 5193TIP3 OH270201 4.031 2.276 13.382 0.4350 -0.2449 0.4986 + 5193TIP3 H170202 3.996 2.221 13.312 0.2464 -1.0062 1.1840 + 5193TIP3 H270203 3.984 2.359 13.372 3.0045 1.0650 -2.6011 + 5194TIP3 OH270204 10.607 4.883 7.542 -0.5036 -0.3432 -0.2344 + 5194TIP3 H170205 10.590 4.843 7.457 -0.5428 0.7711 -0.7717 + 5194TIP3 H270206 10.530 4.938 7.559 -0.2516 -0.1334 0.2581 + 5195TIP3 OH270207 8.124 4.519 9.346 0.1401 -0.4841 -0.1926 + 5195TIP3 H170208 8.118 4.433 9.306 1.7277 -0.9518 0.5002 + 5195TIP3 H270209 8.062 4.517 9.419 -0.5656 -0.6669 -0.7889 + 5196TIP3 OH270210 10.956 3.059 7.127 0.3461 0.2320 0.0003 + 5196TIP3 H170211 10.916 2.997 7.188 0.1707 -0.3804 -0.7113 + 5196TIP3 H270212 10.975 3.136 7.180 -1.2759 0.3359 0.5024 + 5197TIP3 OH270213 8.331 5.882 12.865 -0.6273 -0.1342 -0.6062 + 5197TIP3 H170214 8.419 5.897 12.830 -0.4295 -0.3215 -0.1852 + 5197TIP3 H270215 8.302 5.969 12.895 0.4466 -0.5001 1.6532 + 5198TIP3 OH270216 2.708 3.255 11.213 -0.6420 0.1277 -0.1030 + 5198TIP3 H170217 2.722 3.234 11.121 0.7488 -0.3887 0.1936 + 5198TIP3 H270218 2.660 3.180 11.248 -1.7345 0.6096 -0.5237 + 5199TIP3 OH270219 4.351 0.275 9.185 0.5856 0.0999 -0.4837 + 5199TIP3 H170220 4.280 0.243 9.241 -0.9917 1.8131 -1.3864 + 5199TIP3 H270221 4.421 0.211 9.196 -0.9600 -1.4878 0.7296 + 5200TIP3 OH270222 8.233 9.343 11.366 -0.4839 0.5238 0.1349 + 5200TIP3 H170223 8.201 9.430 11.341 2.8069 2.1366 0.9494 + 5200TIP3 H270224 8.327 9.345 11.345 0.0436 -2.2671 1.7089 + 5201TIP3 OH270225 3.910 5.230 12.790 -0.6650 0.2712 0.2443 + 5201TIP3 H170226 3.872 5.263 12.871 0.6495 -0.4801 1.2057 + 5201TIP3 H270227 3.994 5.276 12.782 -0.0450 -0.8221 0.1991 + 5202TIP3 OH270228 11.411 6.165 11.814 -0.7903 0.0069 0.3226 + 5202TIP3 H170229 11.324 6.196 11.841 -1.0026 -2.0989 2.4551 + 5202TIP3 H270230 11.399 6.072 11.799 0.8772 -0.0909 -0.5684 + 5203TIP3 OH270231 4.420 1.202 11.423 -0.2096 0.1138 0.0019 + 5203TIP3 H170232 4.420 1.281 11.477 -0.1372 1.0761 -1.3646 + 5203TIP3 H270233 4.331 1.194 11.390 0.0355 0.2287 -0.7083 + 5204TIP3 OH270234 3.475 2.923 13.844 -0.3987 -0.3890 0.2735 + 5204TIP3 H170235 3.507 3.001 13.891 -0.8393 -0.1679 0.2075 + 5204TIP3 H270236 3.381 2.936 13.837 -0.4285 -0.7656 -0.0478 + 5205TIP3 OH270237 2.537 11.294 9.722 -0.0592 0.3522 -0.0083 + 5205TIP3 H170238 2.593 11.371 9.716 -0.6805 0.6749 -2.6134 + 5205TIP3 H270239 2.592 11.229 9.767 0.5822 2.1466 1.9779 + 5206TIP3 OH270240 11.430 4.037 8.839 -0.5897 0.6166 -0.2739 + 5206TIP3 H170241 11.525 4.044 8.836 -0.6395 1.1581 -1.1562 + 5206TIP3 H270242 11.404 4.024 8.747 -1.2955 -0.7012 0.0761 + 5207TIP3 OH270243 5.502 8.988 12.982 -0.3023 -0.0778 -0.2074 + 5207TIP3 H170244 5.428 9.045 12.962 -0.6249 -0.3757 0.1188 + 5207TIP3 H270245 5.504 8.985 13.078 -1.5892 -2.2519 -0.1814 + 5208TIP3 OH270246 9.540 3.784 10.692 0.4686 -0.2615 -0.3043 + 5208TIP3 H170247 9.586 3.818 10.615 0.2093 -1.1337 -0.8622 + 5208TIP3 H270248 9.566 3.692 10.696 0.2884 -0.2815 0.5209 + 5209TIP3 OH270249 4.261 0.541 9.049 0.1038 0.2297 -0.0493 + 5209TIP3 H170250 4.340 0.514 9.001 0.1593 -0.4113 0.3792 + 5209TIP3 H270251 4.195 0.477 9.023 0.1296 -0.1158 0.6960 + 5210TIP3 OH270252 10.391 10.862 9.205 -0.1964 -0.4393 0.6015 + 5210TIP3 H170253 10.450 10.933 9.177 -0.1158 -0.4764 0.6737 + 5210TIP3 H270254 10.328 10.854 9.133 -1.1519 0.7397 1.2697 + 5211TIP3 OH270255 4.708 9.563 8.188 -0.4194 0.7403 0.2147 + 5211TIP3 H170256 4.665 9.481 8.214 2.0519 -1.0930 -1.0674 + 5211TIP3 H270257 4.688 9.624 8.259 -1.6206 -1.2185 1.6696 + 5212TIP3 OH270258 10.064 8.447 8.265 -0.5363 0.0337 0.2068 + 5212TIP3 H170259 10.097 8.483 8.347 -0.5562 1.4221 -0.3778 + 5212TIP3 H270260 10.133 8.388 8.236 0.9335 1.9156 -0.3401 + 5213TIP3 OH270261 6.598 11.117 9.272 0.5776 0.2665 0.1197 + 5213TIP3 H170262 6.508 11.127 9.305 -0.0275 0.4326 -1.5074 + 5213TIP3 H270263 6.651 11.108 9.351 -0.4367 3.5273 1.3518 + 5214TIP3 OH270264 0.029 6.536 11.076 0.6775 0.1368 0.1562 + 5214TIP3 H170265 0.068 6.454 11.108 -0.0861 -0.5424 -0.6031 + 5214TIP3 H270266 -0.065 6.523 11.087 0.5009 0.5414 -0.8331 + 5215TIP3 OH270267 10.568 1.391 12.773 -0.1630 0.2180 0.8308 + 5215TIP3 H170268 10.483 1.429 12.750 -0.0626 -0.1327 -0.1631 + 5215TIP3 H270269 10.620 1.466 12.802 -0.4879 0.6069 0.4378 + 5216TIP3 OH270270 3.024 2.119 11.821 0.0687 0.0072 0.4683 + 5216TIP3 H170271 3.042 2.080 11.736 0.2203 -2.2535 1.4430 + 5216TIP3 H270272 2.992 2.046 11.874 -2.0344 1.7652 1.7729 + 5217TIP3 OH270273 9.418 5.920 8.641 -0.4634 0.1176 0.4974 + 5217TIP3 H170274 9.431 5.857 8.712 -0.7249 -2.1083 -1.3006 + 5217TIP3 H270275 9.336 5.894 8.600 -0.6088 1.6934 -0.2897 + 5218TIP3 OH270276 8.458 1.190 9.149 -0.1721 0.1963 -0.2934 + 5218TIP3 H170277 8.463 1.155 9.060 0.8215 0.7944 -0.4824 + 5218TIP3 H270278 8.412 1.122 9.199 -0.8712 -0.0823 -1.2866 + 5219TIP3 OH270279 9.588 8.656 8.857 0.4107 -0.1672 0.0762 + 5219TIP3 H170280 9.641 8.619 8.786 0.3548 1.5247 -0.8963 + 5219TIP3 H270281 9.545 8.732 8.818 -0.5404 0.1428 1.6279 + 5220TIP3 OH270282 1.034 6.692 10.250 -0.5991 -0.3148 0.2895 + 5220TIP3 H170283 1.124 6.673 10.276 -1.1072 -0.2795 2.2296 + 5220TIP3 H270284 1.004 6.758 10.314 -2.5207 -1.5613 0.7662 + 5221TIP3 OH270285 10.487 8.405 13.236 0.4162 0.1794 0.4744 + 5221TIP3 H170286 10.476 8.390 13.330 -0.1155 0.7484 0.5123 + 5221TIP3 H270287 10.407 8.370 13.197 0.3409 0.5447 0.3017 + 5222TIP3 OH270288 6.857 6.644 9.411 0.0005 -0.3514 0.0507 + 5222TIP3 H170289 6.839 6.716 9.350 1.6025 0.7982 0.8712 + 5222TIP3 H270290 6.909 6.583 9.360 0.5133 0.1460 -0.0372 + 5223TIP3 OH270291 7.463 4.566 13.140 -0.4076 0.7596 -0.2477 + 5223TIP3 H170292 7.393 4.581 13.203 -0.0635 -0.8678 0.5725 + 5223TIP3 H270293 7.418 4.527 13.064 -0.7817 2.4752 -0.9445 + 5224TIP3 OH270294 9.784 10.470 12.430 0.2773 -0.0874 0.5357 + 5224TIP3 H170295 9.713 10.409 12.412 -0.4829 0.2722 2.1388 + 5224TIP3 H270296 9.748 10.531 12.495 2.3464 -0.5649 2.2677 + 5225TIP3 OH270297 5.610 0.845 8.747 0.1183 -0.5291 -0.3893 + 5225TIP3 H170298 5.680 0.904 8.717 -0.4845 0.7347 0.5661 + 5225TIP3 H270299 5.541 0.855 8.682 0.0810 -0.2797 -0.3143 + 5226TIP3 OH270300 10.133 7.758 8.811 -0.5281 -0.8698 0.3114 + 5226TIP3 H170301 10.139 7.717 8.897 -0.6021 -0.5325 0.4769 + 5226TIP3 H270302 10.215 7.735 8.767 -0.5773 -1.2105 0.3962 + 5227TIP3 OH270303 11.149 6.002 8.892 -0.2214 0.1102 0.2524 + 5227TIP3 H170304 11.102 5.974 8.970 0.3386 0.1577 0.6128 + 5227TIP3 H270305 11.089 5.983 8.820 0.1648 -2.1878 0.4504 + 5228TIP3 OH270306 5.739 3.972 7.456 -0.0942 0.4966 -0.1973 + 5228TIP3 H170307 5.678 4.046 7.453 0.8759 1.2847 -1.2406 + 5228TIP3 H270308 5.691 3.900 7.414 -0.2753 1.1328 -1.0970 + 5229TIP3 OH270309 7.938 5.878 14.434 0.8619 -0.4206 0.4561 + 5229TIP3 H170310 7.984 5.879 14.350 1.0486 1.1232 0.5629 + 5229TIP3 H270311 8.000 5.836 14.494 1.7689 0.7580 0.3764 + 5230TIP3 OH270312 9.220 6.867 9.992 -0.0686 0.2698 -0.0194 + 5230TIP3 H170313 9.274 6.940 10.022 1.2012 -0.5556 -0.1843 + 5230TIP3 H270314 9.141 6.907 9.958 0.5708 1.5620 -0.0391 + 5231TIP3 OH270315 5.477 6.695 11.576 -0.5883 0.5986 -0.0542 + 5231TIP3 H170316 5.485 6.775 11.525 -1.5865 1.0413 0.4455 + 5231TIP3 H270317 5.565 6.680 11.611 0.2527 0.0040 -2.2403 + 5232TIP3 OH270318 8.422 7.990 14.339 -0.3613 1.0856 0.1341 + 5232TIP3 H170319 8.513 8.021 14.344 -0.2840 1.1523 -1.2837 + 5232TIP3 H270320 8.369 8.066 14.362 -0.0799 1.4359 -0.3460 + 5233TIP3 OH270321 1.823 0.570 9.791 0.1011 -0.7769 -0.3610 + 5233TIP3 H170322 1.887 0.533 9.731 0.3515 -0.9879 0.0342 + 5233TIP3 H270323 1.845 0.534 9.876 0.2571 0.1695 0.0133 + 5234TIP3 OH270324 10.337 9.182 15.060 -0.2928 -0.0633 0.7887 + 5234TIP3 H170325 10.335 9.217 15.149 -0.4748 -3.0042 2.0626 + 5234TIP3 H270326 10.428 9.157 15.046 -0.2942 0.2522 0.1889 + 5235TIP3 OH270327 0.821 10.584 10.168 0.5842 -0.0980 -0.1378 + 5235TIP3 H170328 0.821 10.509 10.108 0.0433 -0.2890 0.1005 + 5235TIP3 H270329 0.809 10.546 10.254 -0.0693 0.2910 -0.0526 + 5236TIP3 OH270330 1.493 4.511 11.471 -0.2831 0.4961 0.2843 + 5236TIP3 H170331 1.425 4.544 11.530 -2.4124 -0.9975 -1.1718 + 5236TIP3 H270332 1.446 4.488 11.391 1.5115 -2.7824 0.0033 + 5237TIP3 OH270333 4.570 11.146 13.727 0.3765 0.1938 -0.0171 + 5237TIP3 H170334 4.602 11.137 13.637 2.1032 -0.9701 0.6755 + 5237TIP3 H270335 4.610 11.226 13.759 0.8943 -0.1256 0.1486 + 5238TIP3 OH270336 5.821 8.865 9.274 -0.1274 0.3717 0.0361 + 5238TIP3 H170337 5.748 8.810 9.302 0.0246 1.0395 1.8874 + 5238TIP3 H270338 5.818 8.862 9.179 -1.0296 -1.6219 0.0717 + 5239TIP3 OH270339 11.236 2.535 9.989 0.1954 -0.3977 0.1653 + 5239TIP3 H170340 11.186 2.456 9.967 0.0453 -0.1571 -0.3577 + 5239TIP3 H270341 11.269 2.566 9.905 1.5678 -0.7744 0.5455 + 5240TIP3 OH270342 7.658 7.768 7.850 0.0951 -0.2531 0.2178 + 5240TIP3 H170343 7.564 7.746 7.854 -0.3664 1.5991 0.4285 + 5240TIP3 H270344 7.692 7.745 7.937 -0.1485 -0.9221 0.1454 + 5241TIP3 OH270345 9.720 0.962 8.130 0.3659 0.0917 -0.2113 + 5241TIP3 H170346 9.743 1.002 8.214 -0.6125 -0.1768 0.1972 + 5241TIP3 H270347 9.741 1.029 8.066 -1.5816 1.4889 0.4914 + 5242TIP3 OH270348 5.064 6.852 11.727 -0.4461 -0.6056 -0.2949 + 5242TIP3 H170349 4.974 6.880 11.707 -1.4024 -2.8754 0.5096 + 5242TIP3 H270350 5.055 6.763 11.759 2.1479 -0.9542 -0.3102 + 5243TIP3 OH270351 6.702 6.829 9.727 -0.2548 -0.1563 0.2869 + 5243TIP3 H170352 6.611 6.803 9.734 0.0100 -0.7518 1.7373 + 5243TIP3 H270353 6.751 6.747 9.723 0.2519 0.1530 -0.1251 + 5244TIP3 OH270354 4.916 4.547 12.887 -0.8584 -0.1057 0.1088 + 5244TIP3 H170355 4.955 4.523 12.803 -0.5361 -1.0988 0.5225 + 5244TIP3 H270356 4.850 4.479 12.903 -1.4455 0.5041 0.3027 + 5245TIP3 OH270357 7.682 2.805 8.708 -0.1019 -0.1600 0.2513 + 5245TIP3 H170358 7.740 2.832 8.779 0.0813 -0.5316 0.2461 + 5245TIP3 H270359 7.639 2.886 8.679 0.3702 0.1034 0.2883 + 5246TIP3 OH270360 0.499 9.984 7.051 0.0035 0.0242 0.2428 + 5246TIP3 H170361 0.482 9.973 7.144 -1.1614 -2.6655 -0.1979 + 5246TIP3 H270362 0.412 9.994 7.011 0.2882 -1.2113 -0.7623 + 5247TIP3 OH270363 7.627 2.306 10.129 0.4120 -0.0195 1.2341 + 5247TIP3 H170364 7.561 2.307 10.198 -0.1505 -0.7742 0.7319 + 5247TIP3 H270365 7.709 2.323 10.174 0.1026 -0.8399 2.1420 + 5248TIP3 OH270366 5.992 6.439 10.738 -0.3920 -0.1226 -0.4689 + 5248TIP3 H170367 5.916 6.388 10.709 0.9978 -2.7008 0.0932 + 5248TIP3 H270368 5.985 6.440 10.834 -0.9122 1.6657 -0.5024 + 5249TIP3 OH270369 7.084 8.055 11.262 -0.1440 -0.1127 0.7195 + 5249TIP3 H170370 7.147 8.115 11.222 -0.0011 -0.3787 0.5443 + 5249TIP3 H270371 7.126 8.027 11.343 -0.3322 0.2419 0.9445 + 5250TIP3 OH270372 1.408 10.258 14.501 -0.1042 0.3531 -0.1774 + 5250TIP3 H170373 1.460 10.179 14.491 0.3008 0.5635 0.2410 + 5250TIP3 H270374 1.471 10.330 14.498 -0.0930 0.5209 2.1809 + 5251TIP3 OH270375 5.941 5.855 9.471 -0.3096 0.3817 0.0268 + 5251TIP3 H170376 5.960 5.823 9.383 2.2252 0.6641 0.3858 + 5251TIP3 H270377 5.854 5.894 9.465 -0.6233 -0.5112 -2.0750 + 5252TIP3 OH270378 10.622 5.312 8.440 0.6258 -0.2428 -0.3773 + 5252TIP3 H170379 10.607 5.274 8.354 0.0475 2.1750 -1.4219 + 5252TIP3 H270380 10.537 5.348 8.467 0.7446 -1.1051 1.3114 + 5253TIP3 OH270381 10.260 10.212 10.058 -0.4997 0.4143 0.3286 + 5253TIP3 H170382 10.212 10.291 10.032 0.3376 0.7128 -0.3487 + 5253TIP3 H270383 10.221 10.187 10.142 -1.3813 1.0278 0.1176 + 5254TIP3 OH270384 11.253 7.980 8.651 -0.2632 -0.2158 0.2248 + 5254TIP3 H170385 11.251 8.048 8.718 -0.2492 0.3266 -0.3175 + 5254TIP3 H270386 11.285 7.902 8.697 0.6757 0.3968 0.6350 + 5255TIP3 OH270387 4.829 7.576 11.497 0.2118 0.1875 0.4469 + 5255TIP3 H170388 4.830 7.617 11.584 -2.6884 -0.1153 0.6971 + 5255TIP3 H270389 4.874 7.493 11.510 -3.2620 -1.5711 2.7085 + 5256TIP3 OH270390 4.569 11.319 8.815 -0.1865 -0.4958 0.1040 + 5256TIP3 H170391 4.504 11.304 8.746 1.8943 -3.1209 -1.4695 + 5256TIP3 H270392 4.555 11.247 8.877 -0.7766 0.7511 1.4921 + 5257TIP3 OH270393 1.966 8.452 9.743 -0.2910 -0.5799 0.4433 + 5257TIP3 H170394 2.010 8.529 9.706 -1.5674 0.5508 1.1913 + 5257TIP3 H270395 2.024 8.422 9.813 -1.1067 1.5472 2.1455 + 5258TIP3 OH270396 6.176 1.338 11.411 0.2493 0.0819 -0.1756 + 5258TIP3 H170397 6.242 1.408 11.410 0.8971 -0.5032 0.5642 + 5258TIP3 H270398 6.098 1.379 11.375 0.8789 0.9308 -0.6215 + 5259TIP3 OH270399 3.907 6.379 13.506 0.4410 0.2887 -0.0230 + 5259TIP3 H170400 3.931 6.423 13.424 -2.4110 0.1549 -1.0210 + 5259TIP3 H270401 3.955 6.296 13.502 0.3267 0.2615 -1.6185 + 5260TIP3 OH270402 0.221 7.556 9.093 0.6830 -0.3235 -0.0733 + 5260TIP3 H170403 0.247 7.646 9.073 1.1306 -0.4919 -0.2891 + 5260TIP3 H270404 0.128 7.560 9.111 0.4316 -0.0097 -1.3586 + 5261TIP3 OH270405 0.167 10.372 8.193 0.0086 -0.1152 0.0150 + 5261TIP3 H170406 0.081 10.378 8.151 -0.1327 -0.2439 0.2825 + 5261TIP3 H270407 0.148 10.362 8.286 0.2574 -1.7183 -0.0690 + 5262TIP3 OH270408 1.858 4.019 12.423 -0.6052 -0.1793 0.4915 + 5262TIP3 H170409 1.878 3.927 12.406 -1.1152 -0.2257 0.1420 + 5262TIP3 H270410 1.857 4.026 12.518 -2.5558 -0.9820 0.5740 + 5263TIP3 OH270411 1.947 2.734 9.247 0.1481 0.0770 0.0221 + 5263TIP3 H170412 1.883 2.674 9.208 -0.8320 0.1560 1.4041 + 5263TIP3 H270413 1.898 2.814 9.264 1.0340 0.7109 -0.3235 + 5264TIP3 OH270414 7.626 8.438 13.632 -0.3248 -0.0957 0.1162 + 5264TIP3 H170415 7.574 8.472 13.560 -0.9333 -0.9541 0.1258 + 5264TIP3 H270416 7.696 8.502 13.645 0.2819 -0.3163 -1.7681 + 5265TIP3 OH270417 4.669 5.381 8.885 0.5195 0.1573 -0.2872 + 5265TIP3 H170418 4.668 5.462 8.834 0.7631 -1.1145 -2.4328 + 5265TIP3 H270419 4.753 5.341 8.864 0.1472 -0.9462 0.2589 + 5266TIP3 OH270420 10.250 7.139 11.195 0.1441 0.2837 0.6218 + 5266TIP3 H170421 10.319 7.094 11.244 -0.3571 -0.5677 0.5656 + 5266TIP3 H270422 10.183 7.071 11.180 0.1527 0.5999 -0.9708 + 5267TIP3 OH270423 2.397 11.445 8.505 -0.7760 -0.7419 0.0772 + 5267TIP3 H170424 2.442 11.466 8.586 -0.8358 0.6646 -0.2279 + 5267TIP3 H270425 2.440 11.499 8.438 -2.3492 0.0272 -0.3601 + 5268TIP3 OH270426 10.896 5.250 8.540 0.0932 0.2380 -0.2153 + 5268TIP3 H170427 10.801 5.263 8.533 0.1063 1.3263 1.1693 + 5268TIP3 H270428 10.906 5.192 8.616 0.5322 -0.1446 -0.5602 + 5269TIP3 OH270429 3.242 1.077 9.268 0.2409 -0.6323 0.3686 + 5269TIP3 H170430 3.214 1.153 9.217 0.8079 0.3811 1.4817 + 5269TIP3 H270431 3.319 1.109 9.317 0.0281 -1.6855 1.4355 + 5270TIP3 OH270432 10.607 0.953 14.350 -0.5151 0.0674 -0.3874 + 5270TIP3 H170433 10.633 0.912 14.268 -1.0003 0.5106 -0.7759 + 5270TIP3 H270434 10.516 0.926 14.362 -0.4041 -0.1010 0.0692 + 5271TIP3 OH270435 6.695 5.926 9.929 -0.0745 -0.5644 0.2916 + 5271TIP3 H170436 6.663 6.013 9.907 0.9335 -0.6741 -1.8686 + 5271TIP3 H270437 6.711 5.929 10.024 -1.0541 1.2191 0.4424 + 5272TIP3 OH270438 1.463 4.298 13.920 0.4976 -0.2061 0.1301 + 5272TIP3 H170439 1.523 4.238 13.876 0.4284 -0.0560 -0.1712 + 5272TIP3 H270440 1.510 4.328 13.997 2.4893 3.1163 -2.1461 + 5273TIP3 OH270441 0.362 8.904 8.627 -0.7098 -0.1457 -0.6158 + 5273TIP3 H170442 0.384 8.843 8.556 -0.1152 -2.4700 1.4021 + 5273TIP3 H270443 0.272 8.882 8.649 -0.1474 -1.1830 0.8464 + 5274TIP3 OH270444 6.375 5.525 11.130 -0.5847 -0.5881 0.2573 + 5274TIP3 H170445 6.306 5.473 11.171 -1.6577 -0.0777 -0.8347 + 5274TIP3 H270446 6.369 5.610 11.173 0.8108 -1.1405 1.6567 + 5275TIP3 OH270447 6.361 2.427 14.160 -0.1757 0.5376 -0.0509 + 5275TIP3 H170448 6.387 2.354 14.104 0.6642 -2.5851 3.8896 + 5275TIP3 H270449 6.427 2.494 14.144 3.7227 -2.5727 1.1861 + 5276TIP3 OH270450 2.938 4.487 8.396 -0.7025 0.0844 0.2342 + 5276TIP3 H170451 2.912 4.398 8.422 0.7533 -0.5796 -0.4561 + 5276TIP3 H270452 2.994 4.474 8.320 0.9658 1.4608 1.1570 + 5277TIP3 OH270453 9.894 8.597 13.917 0.7650 -0.1927 -0.1347 + 5277TIP3 H170454 9.928 8.564 14.000 -2.0006 -1.1056 0.7491 + 5277TIP3 H270455 9.861 8.684 13.938 4.0582 1.5808 -1.4523 + 5278TIP3 OH270456 1.718 3.471 7.762 -0.1976 0.2925 -0.3231 + 5278TIP3 H170457 1.639 3.470 7.709 0.6458 -1.1186 -1.6244 + 5278TIP3 H270458 1.760 3.554 7.742 0.1045 -0.2204 -1.8856 + 5279TIP3 OH270459 1.364 10.757 10.637 0.2558 0.1734 0.1825 + 5279TIP3 H170460 1.427 10.828 10.628 0.9070 -0.2515 1.1810 + 5279TIP3 H270461 1.418 10.679 10.650 -0.4687 -0.3644 0.0516 + 5280TIP3 OH270462 8.970 11.346 9.222 -0.6839 0.6818 0.0976 + 5280TIP3 H170463 8.995 11.404 9.294 -0.6529 -1.7325 2.1688 + 5280TIP3 H270464 8.995 11.394 9.143 2.8322 1.9185 1.7644 + 5281TIP3 OH270465 0.933 10.928 8.186 -0.5392 -0.3324 -0.4601 + 5281TIP3 H170466 0.938 11.012 8.141 0.3695 -0.5289 -0.7532 + 5281TIP3 H270467 0.840 10.907 8.188 -0.7002 0.2768 -1.1431 + 5282TIP3 OH270468 4.135 6.014 11.645 -0.2724 0.1607 -0.1586 + 5282TIP3 H170469 4.151 6.069 11.568 -0.8778 0.7027 0.0997 + 5282TIP3 H270470 4.042 5.994 11.641 -0.0850 -0.7538 -0.1776 + 5283TIP3 OH270471 5.483 9.211 11.027 -0.8204 -0.2621 0.4779 + 5283TIP3 H170472 5.537 9.203 10.948 0.3063 0.2730 1.1590 + 5283TIP3 H270473 5.394 9.192 10.998 0.0121 -3.8909 -0.2197 + 5284TIP3 OH270474 9.671 3.373 14.101 -0.3254 -0.3212 0.1271 + 5284TIP3 H170475 9.746 3.319 14.125 -0.6300 -0.9382 -0.2702 + 5284TIP3 H270476 9.626 3.390 14.184 -0.7786 -1.5321 0.1521 + 5285TIP3 OH270477 6.654 4.830 10.630 -0.1433 -0.1737 0.1832 + 5285TIP3 H170478 6.563 4.831 10.661 -0.3681 0.3646 -0.4696 + 5285TIP3 H270479 6.650 4.869 10.543 1.1194 2.4865 1.2271 + 5286TIP3 OH270480 10.469 10.696 12.838 -0.4978 -0.1966 -0.0120 + 5286TIP3 H170481 10.545 10.677 12.892 -0.2215 0.0361 -0.3199 + 5286TIP3 H270482 10.481 10.642 12.760 0.3425 1.3088 -0.9392 + 5287TIP3 OH270483 6.130 8.239 10.305 -0.2156 -0.0830 0.4208 + 5287TIP3 H170484 6.220 8.222 10.330 -0.0259 -0.2902 -0.3696 + 5287TIP3 H270485 6.109 8.169 10.242 -0.3181 1.0149 -0.8049 + 5288TIP3 OH270486 3.236 10.975 9.334 0.0192 -0.1287 -0.5294 + 5288TIP3 H170487 3.284 10.955 9.414 0.2872 -2.0240 -1.0893 + 5288TIP3 H270488 3.293 10.943 9.264 -0.3341 1.2218 -1.4692 + 5289TIP3 OH270489 7.171 5.732 9.619 0.0649 1.0689 -0.8924 + 5289TIP3 H170490 7.136 5.728 9.530 1.1180 -0.6276 -1.2851 + 5289TIP3 H270491 7.251 5.784 9.611 0.9295 -0.2552 -1.2725 + 5290TIP3 OH270492 8.143 3.670 7.502 -0.0175 0.3232 0.6025 + 5290TIP3 H170493 8.184 3.586 7.485 -0.2367 0.2416 0.4672 + 5290TIP3 H270494 8.109 3.698 7.417 -1.8679 -0.4761 1.0247 + 5291TIP3 OH270495 11.120 2.981 10.683 0.5083 -0.2626 0.2048 + 5291TIP3 H170496 11.054 3.039 10.644 0.6254 0.1796 0.6541 + 5291TIP3 H270497 11.083 2.894 10.675 -0.4299 0.0456 1.0311 + 5292TIP3 OH270498 1.913 6.178 9.191 -0.4128 0.3821 -0.0483 + 5292TIP3 H170499 1.929 6.088 9.221 -0.1562 1.1084 2.1619 + 5292TIP3 H270500 1.996 6.204 9.151 -0.6718 -0.5145 -1.2553 + 5293TIP3 OH270501 8.452 2.544 10.850 -0.3332 0.3800 0.1552 + 5293TIP3 H170502 8.401 2.464 10.842 -0.9498 0.8929 -1.3722 + 5293TIP3 H270503 8.418 2.601 10.781 -0.7518 2.4211 1.9172 + 5294TIP3 OH270504 2.714 7.243 11.197 -0.5687 0.1205 0.0032 + 5294TIP3 H170505 2.734 7.333 11.222 -1.6854 0.2303 0.5748 + 5294TIP3 H270506 2.782 7.219 11.134 2.0179 0.0934 2.5660 + 5295TIP3 OH270507 7.788 5.840 5.894 -0.5440 0.4568 -0.0088 + 5295TIP3 H170508 7.744 5.898 5.957 -0.7742 0.5334 -0.2378 + 5295TIP3 H270509 7.751 5.754 5.913 -0.8975 0.5423 -0.2873 + 5296TIP3 OH270510 6.717 5.273 12.664 -0.6475 0.0158 -0.3397 + 5296TIP3 H170511 6.712 5.339 12.595 -0.6686 1.5127 1.0406 + 5296TIP3 H270512 6.795 5.221 12.642 -0.0318 1.1449 -0.8965 + 5297TIP3 OH270513 2.458 2.471 11.927 0.3209 0.5423 0.0061 + 5297TIP3 H170514 2.378 2.467 11.979 -0.5605 0.8431 -1.2797 + 5297TIP3 H270515 2.453 2.556 11.882 2.4730 1.6107 1.5809 + 5298TIP3 OH270516 11.034 10.474 7.784 0.8646 -0.0488 0.7965 + 5298TIP3 H170517 11.061 10.546 7.841 2.5009 -0.4926 0.6398 + 5298TIP3 H270518 11.088 10.483 7.706 -0.9734 0.2419 -0.5057 + 5299TIP3 OH270519 10.121 3.110 12.126 -0.2361 0.8140 0.3400 + 5299TIP3 H170520 10.070 3.131 12.204 -0.3213 -0.2178 0.5795 + 5299TIP3 H270521 10.059 3.065 12.069 0.2329 0.1301 0.3608 + 5300TIP3 OH270522 2.459 1.461 12.894 -0.0218 -0.1929 0.4665 + 5300TIP3 H170523 2.465 1.408 12.814 1.4187 1.0532 -0.2958 + 5300TIP3 H270524 2.415 1.404 12.957 -3.4604 -0.4222 -1.8583 + 5301TIP3 OH270525 3.412 10.632 10.332 -0.7886 0.0103 -0.0997 + 5301TIP3 H170526 3.439 10.543 10.355 0.8323 0.2488 -0.9867 + 5301TIP3 H270527 3.424 10.638 10.238 0.3171 1.5367 0.0981 + 5302TIP3 OH270528 10.610 4.300 8.238 -0.5458 -0.6048 0.0364 + 5302TIP3 H170529 10.661 4.240 8.184 -2.7417 -2.2566 -0.2918 + 5302TIP3 H270530 10.589 4.373 8.180 -1.9292 -1.8360 -1.0748 + 5303TIP3 OH270531 2.756 9.448 8.385 -0.5303 -0.4770 0.4307 + 5303TIP3 H170532 2.694 9.391 8.431 -1.1544 -0.2268 -0.0867 + 5303TIP3 H270533 2.766 9.524 8.442 -1.7614 0.1062 -0.0991 + 5304TIP3 OH270534 7.682 11.540 12.623 -0.0080 -0.3358 -0.3564 + 5304TIP3 H170535 7.689 11.515 12.531 0.0356 -0.9641 -0.1875 + 5304TIP3 H270536 7.614 11.482 12.658 -1.4649 1.2230 -0.4361 + 5305TIP3 OH270537 0.827 9.876 13.010 0.3178 0.0750 0.5148 + 5305TIP3 H170538 0.779 9.959 13.013 -1.2810 -0.8297 0.8907 + 5305TIP3 H270539 0.775 9.816 13.063 1.6830 -1.0737 0.6225 + 5306TIP3 OH270540 7.194 8.285 11.526 -0.1711 -0.2375 0.0336 + 5306TIP3 H170541 7.189 8.357 11.464 -2.8511 0.0289 0.4554 + 5306TIP3 H270542 7.164 8.322 11.609 1.1726 -1.1428 0.9644 + 5307TIP3 OH270543 9.668 3.320 11.790 0.2001 0.3792 0.1821 + 5307TIP3 H170544 9.610 3.350 11.859 -0.3653 -1.3563 0.5140 + 5307TIP3 H270545 9.720 3.397 11.766 -0.5039 1.3269 1.6094 + 5308TIP3 OH270546 5.204 6.729 13.216 0.1048 -0.3231 0.3114 + 5308TIP3 H170547 5.253 6.767 13.143 -0.4389 0.6244 0.4261 + 5308TIP3 H270548 5.232 6.638 13.219 0.0570 -0.4007 -1.1412 + 5309TIP3 OH270549 10.093 8.517 8.778 -0.3997 0.1898 -0.5116 + 5309TIP3 H170550 10.178 8.489 8.742 -0.5005 -1.8799 0.7184 + 5309TIP3 H270551 10.116 8.577 8.849 -0.0058 0.3192 -0.7419 + 5310TIP3 OH270552 4.492 11.566 9.945 0.4545 0.3605 0.1505 + 5310TIP3 H170553 4.551 11.554 10.019 0.2316 1.5680 0.5451 + 5310TIP3 H270554 4.405 11.567 9.984 0.3091 0.6655 -0.1771 + 5311TIP3 OH270555 8.515 8.527 8.103 -0.2173 -0.6982 0.3873 + 5311TIP3 H170556 8.577 8.547 8.173 1.1861 -0.4266 -0.8853 + 5311TIP3 H270557 8.446 8.594 8.111 0.3538 -0.1781 0.9956 + 5312TIP3 OH270558 9.498 6.189 8.133 -0.0999 -0.1616 -0.3920 + 5312TIP3 H170559 9.479 6.144 8.215 0.1995 -3.7587 -2.1163 + 5312TIP3 H270560 9.417 6.236 8.112 -0.3504 0.3954 1.6062 + 5313TIP3 OH270561 0.153 4.801 12.338 -0.2374 0.9772 0.1788 + 5313TIP3 H170562 0.124 4.863 12.405 -1.3988 1.1949 -0.4876 + 5313TIP3 H270563 0.137 4.715 12.376 0.6666 1.0690 0.8076 + 5314TIP3 OH270564 10.510 4.737 11.985 -0.0198 -0.1618 0.5453 + 5314TIP3 H170565 10.598 4.735 12.022 -0.1807 -0.3590 0.9291 + 5314TIP3 H270566 10.475 4.649 12.002 -0.3285 -0.0498 0.5011 + 5315TIP3 OH270567 11.508 4.500 13.910 -0.0942 0.0934 0.3183 + 5315TIP3 H170568 11.535 4.482 14.001 -1.2604 0.1514 0.6955 + 5315TIP3 H270569 11.424 4.454 13.901 -0.1051 0.2894 -0.6662 + 5316TIP3 OH270570 6.321 10.181 9.734 0.3787 0.0303 0.2754 + 5316TIP3 H170571 6.359 10.100 9.768 0.9940 -0.0957 -0.6356 + 5316TIP3 H270572 6.386 10.212 9.670 1.0082 2.1748 1.8249 + 5317TIP3 OH270573 2.877 4.205 14.224 0.0631 -0.1506 -0.3948 + 5317TIP3 H170574 2.802 4.161 14.184 -0.7304 -0.3744 1.2602 + 5317TIP3 H270575 2.921 4.136 14.273 1.4895 -0.0548 -1.4833 + 5318TIP3 OH270576 8.354 3.394 10.577 -0.5433 -0.0527 0.1875 + 5318TIP3 H170577 8.344 3.345 10.496 0.3491 0.5219 -0.2879 + 5318TIP3 H270578 8.329 3.484 10.554 2.4303 0.7552 -0.2505 + 5319TIP3 OH270579 1.595 3.732 9.515 -0.2487 -0.2239 -0.6501 + 5319TIP3 H170580 1.589 3.752 9.422 2.3978 1.0607 -0.6261 + 5319TIP3 H270581 1.604 3.817 9.557 0.8981 -0.8990 0.5432 + 5320TIP3 OH270582 0.142 0.847 9.308 -0.0090 0.2088 -0.2349 + 5320TIP3 H170583 0.120 0.899 9.386 -2.1076 1.4777 -1.5732 + 5320TIP3 H270584 0.178 0.911 9.247 -2.5707 0.2347 -1.8911 + 5321TIP3 OH270585 1.180 5.012 8.603 -0.1963 -0.4335 -0.7510 + 5321TIP3 H170586 1.185 5.097 8.559 1.5447 -0.1883 -0.1395 + 5321TIP3 H270587 1.088 5.003 8.628 -0.1060 2.2185 0.9272 + 5322TIP3 OH270588 5.693 4.289 10.876 0.3021 -0.0831 0.0845 + 5322TIP3 H170589 5.675 4.282 10.782 -0.0152 0.0855 0.1307 + 5322TIP3 H270590 5.784 4.321 10.880 0.0843 0.5954 -0.1794 + 5323TIP3 OH270591 10.080 6.138 7.483 -0.3019 -0.3749 -0.3505 + 5323TIP3 H170592 9.990 6.161 7.504 0.2052 0.9177 0.5758 + 5323TIP3 H270593 10.097 6.057 7.530 0.1068 1.2777 2.5860 + 5324TIP3 OH270594 0.297 3.300 8.194 0.8877 0.4741 0.1291 + 5324TIP3 H170595 0.358 3.290 8.121 0.2775 2.3151 -0.6906 + 5324TIP3 H270596 0.352 3.329 8.267 1.3100 -0.0992 0.0481 + 5325TIP3 OH270597 8.802 7.815 8.775 0.0330 0.0537 -0.3957 + 5325TIP3 H170598 8.821 7.722 8.792 -1.5034 -0.1841 0.2106 + 5325TIP3 H270599 8.765 7.847 8.857 -2.2907 0.3735 -1.4832 + 5326TIP3 OH270600 9.321 1.364 13.634 0.8190 -0.3857 0.3111 + 5326TIP3 H170601 9.229 1.390 13.647 0.0815 -3.1766 1.5390 + 5326TIP3 H270602 9.356 1.356 13.723 1.2669 -2.2653 0.0134 + 5327TIP3 OH270603 8.432 6.737 8.772 -0.0276 -0.5271 -0.6525 + 5327TIP3 H170604 8.485 6.816 8.779 -0.3051 -0.5040 3.3145 + 5327TIP3 H270605 8.494 6.665 8.780 0.0665 -0.8051 -3.0006 + 5328TIP3 OH270606 6.044 8.294 12.695 0.3451 -0.1315 0.0472 + 5328TIP3 H170607 6.043 8.386 12.666 -0.3817 -0.3129 -0.5581 + 5328TIP3 H270608 6.099 8.250 12.631 -0.9263 -0.4591 -0.8739 + 5329TIP3 OH270609 9.002 10.639 11.351 0.8650 -0.0880 -0.0055 + 5329TIP3 H170610 8.941 10.704 11.388 0.8717 0.7467 -1.3880 + 5329TIP3 H270611 9.071 10.631 11.417 -0.1100 -0.1436 1.0460 + 5330TIP3 OH270612 3.026 3.093 9.182 0.1726 -0.3574 -0.2485 + 5330TIP3 H170613 2.974 3.108 9.261 2.1910 -0.4625 1.1800 + 5330TIP3 H270614 3.095 3.032 9.209 -0.1920 -1.9596 -2.6256 + 5331TIP3 OH270615 9.017 10.534 9.011 -0.3128 0.3071 -0.2003 + 5331TIP3 H170616 8.964 10.569 8.939 -0.0228 -0.9668 -1.0652 + 5331TIP3 H270617 9.103 10.574 8.997 -0.0333 -0.5675 -1.0717 + 5332TIP3 OH270618 0.237 2.852 9.393 0.1878 0.0242 0.4243 + 5332TIP3 H170619 0.305 2.843 9.460 -0.6659 0.0514 1.3240 + 5332TIP3 H270620 0.208 2.943 9.400 -0.1430 -0.0668 0.2627 + 5333TIP3 OH270621 1.610 0.782 7.958 -0.6072 0.2070 0.3120 + 5333TIP3 H170622 1.622 0.719 8.029 -1.0972 0.5950 0.7445 + 5333TIP3 H270623 1.607 0.728 7.879 1.1292 -0.1307 0.4417 + 5334TIP3 OH270624 9.822 0.608 11.894 0.3669 -0.4544 0.1134 + 5334TIP3 H170625 9.883 0.657 11.948 1.8625 -1.4105 -0.6563 + 5334TIP3 H270626 9.762 0.566 11.956 1.4808 -0.7931 0.9771 + 5335TIP3 OH270627 8.711 8.196 15.106 -0.4677 -0.0790 0.4335 + 5335TIP3 H170628 8.653 8.260 15.148 0.1600 1.3279 -0.7535 + 5335TIP3 H270629 8.754 8.152 15.179 -2.7007 -0.9202 1.3425 + 5336TIP3 OH270630 7.151 4.021 8.397 -0.0581 0.1852 0.9044 + 5336TIP3 H170631 7.125 3.942 8.350 1.2945 0.1393 0.1840 + 5336TIP3 H270632 7.109 4.014 8.483 -1.4114 -0.4250 0.2084 + 5337TIP3 OH270633 11.369 6.684 11.529 -0.5251 0.0424 -0.0956 + 5337TIP3 H170634 11.440 6.705 11.467 -0.2730 1.1810 0.5473 + 5337TIP3 H270635 11.289 6.708 11.482 -0.4858 -1.0288 -0.7386 + 5338TIP3 OH270636 7.276 5.860 11.085 0.5447 -0.3839 -0.4386 + 5338TIP3 H170637 7.234 5.910 11.155 0.4330 0.7203 -1.2737 + 5338TIP3 H270638 7.246 5.902 11.004 2.7258 0.0542 -1.0864 + 5339TIP3 OH270639 1.581 8.856 9.822 0.1520 0.1593 1.0205 + 5339TIP3 H170640 1.644 8.816 9.882 0.9250 -0.1804 0.0085 + 5339TIP3 H270641 1.623 8.937 9.793 0.4476 -0.4275 -0.2208 + 5340TIP3 OH270642 4.511 4.554 8.878 0.0511 0.0656 0.7037 + 5340TIP3 H170643 4.425 4.557 8.919 0.6125 -0.0407 1.9195 + 5340TIP3 H270644 4.493 4.543 8.785 -1.2910 2.2024 0.6591 + 5341TIP3 OH270645 10.012 0.660 12.106 0.1611 -0.5294 -0.4414 + 5341TIP3 H170646 10.102 0.692 12.094 0.1909 0.2467 1.4407 + 5341TIP3 H270647 10.021 0.587 12.168 -0.6504 0.8739 1.4271 + 5342TIP3 OH270648 1.381 11.514 9.122 0.0645 -0.0883 -0.0357 + 5342TIP3 H170649 1.431 11.476 9.194 -0.7721 -0.7181 0.2374 + 5342TIP3 H270650 1.308 11.559 9.165 0.1658 0.4671 -0.4408 + 5343TIP3 OH270651 7.390 9.359 8.523 -0.2640 0.3474 -0.1329 + 5343TIP3 H170652 7.376 9.427 8.589 -2.0134 -0.6430 0.5817 + 5343TIP3 H270653 7.433 9.288 8.571 2.2261 1.1350 -1.0341 + 5344TIP3 OH270654 3.555 0.205 10.550 0.1365 -0.5337 -0.3639 + 5344TIP3 H170655 3.543 0.177 10.460 -0.1140 -0.4681 -0.3530 + 5344TIP3 H270656 3.483 0.266 10.566 -0.0824 -0.8817 0.0174 + 5345TIP3 OH270657 11.373 1.192 12.204 0.7927 -0.4114 -0.1700 + 5345TIP3 H170658 11.410 1.269 12.246 -0.4844 0.3815 -0.4457 + 5345TIP3 H270659 11.334 1.225 12.123 -0.9469 -1.1005 0.3478 + 5346TIP3 OH270660 1.458 4.843 8.049 -0.3802 0.5661 -0.0587 + 5346TIP3 H170661 1.527 4.839 8.115 0.7410 0.7998 -1.1662 + 5346TIP3 H270662 1.392 4.901 8.086 -0.8070 -1.0042 1.7487 + 5347TIP3 OH270663 2.064 3.374 9.953 0.3031 -0.1456 -0.5555 + 5347TIP3 H170664 2.024 3.314 10.017 0.1347 -0.3992 -0.8955 + 5347TIP3 H270665 1.993 3.398 9.894 0.8755 -1.5238 -1.8686 + 5348TIP3 OH270666 1.980 3.017 11.790 0.0018 -0.3154 0.2684 + 5348TIP3 H170667 1.915 2.946 11.790 -0.5541 0.1543 -0.9969 + 5348TIP3 H270668 2.021 3.011 11.703 0.8902 0.0880 0.6478 + 5349TIP3 OH270669 8.248 7.488 14.798 -0.1077 -0.0343 -0.4175 + 5349TIP3 H170670 8.181 7.551 14.824 -0.9006 -1.3510 0.9311 + 5349TIP3 H270671 8.212 7.444 14.722 0.4036 1.0373 -1.2973 + 5350TIP3 OH270672 11.085 11.019 8.199 -0.0737 -0.5735 -0.1113 + 5350TIP3 H170673 11.039 11.093 8.237 1.2304 0.0536 0.3204 + 5350TIP3 H270674 11.178 11.037 8.216 0.4477 -1.1123 -2.1395 + 5351TIP3 OH270675 5.442 8.982 12.127 1.2387 -0.1902 -0.2054 + 5351TIP3 H170676 5.507 9.051 12.113 0.6012 0.1471 -1.7954 + 5351TIP3 H270677 5.392 8.979 12.045 -0.5613 -0.6300 0.8338 + 5352TIP3 OH270678 6.001 1.690 8.030 -0.3097 -0.1136 -0.6726 + 5352TIP3 H170679 6.057 1.662 8.103 -0.3323 -0.6395 -0.8561 + 5352TIP3 H270680 6.054 1.753 7.982 -0.3912 0.4388 -0.0513 + 5353TIP3 OH270681 1.361 5.070 7.447 -0.4903 -0.0311 0.1070 + 5353TIP3 H170682 1.339 5.120 7.525 0.6021 -0.2414 0.5596 + 5353TIP3 H270683 1.278 5.065 7.398 -1.1432 0.2482 1.1516 + 5354TIP3 OH270684 2.469 9.288 11.359 -0.2058 -0.2851 -0.1239 + 5354TIP3 H170685 2.444 9.296 11.451 -0.6390 -0.9256 -0.1818 + 5354TIP3 H270686 2.405 9.228 11.322 -0.4792 0.5418 -1.0216 + 5355TIP3 OH270687 1.701 8.519 12.780 0.4960 -0.2622 -0.1854 + 5355TIP3 H170688 1.674 8.438 12.823 -1.3816 1.7326 2.7871 + 5355TIP3 H270689 1.772 8.552 12.836 -1.4128 1.9682 1.1273 + 5356TIP3 OH270690 5.014 6.105 13.653 -0.6764 1.0584 -0.0667 + 5356TIP3 H170691 5.054 6.072 13.572 0.0822 2.1467 -0.1477 + 5356TIP3 H270692 4.950 6.038 13.677 1.2876 -0.8490 0.1631 + 5357TIP3 OH270693 6.962 4.919 10.034 0.4380 0.5475 -0.0124 + 5357TIP3 H170694 6.989 4.998 10.081 1.5494 1.0441 -1.4202 + 5357TIP3 H270695 7.023 4.913 9.961 0.7757 -1.9699 0.4015 + 5358TIP3 OH270696 9.153 9.535 10.449 -0.2179 -0.1021 -0.3805 + 5358TIP3 H170697 9.131 9.608 10.391 1.5204 1.7057 1.1262 + 5358TIP3 H270698 9.089 9.541 10.520 1.5904 1.8404 1.2203 + 5359TIP3 OH270699 4.786 5.374 9.289 0.0452 -0.2175 0.4129 + 5359TIP3 H170700 4.835 5.390 9.369 0.4226 -0.5843 0.2610 + 5359TIP3 H270701 4.735 5.453 9.275 1.7163 0.7833 -0.2265 + 5360TIP3 OH270702 0.987 2.420 8.487 -0.2127 -0.1282 0.1118 + 5360TIP3 H170703 1.017 2.413 8.577 0.0978 -1.7777 -0.0861 + 5360TIP3 H270704 0.900 2.461 8.493 0.3658 1.0174 1.0155 + 5361TIP3 OH270705 9.829 7.588 7.511 -0.1952 -0.2638 0.4658 + 5361TIP3 H170706 9.853 7.680 7.525 0.0733 -0.3868 0.8461 + 5361TIP3 H270707 9.900 7.553 7.456 -0.2939 -0.2464 0.3262 + 5362TIP3 OH270708 0.892 3.655 7.922 0.4628 -0.0292 0.1255 + 5362TIP3 H170709 0.979 3.677 7.888 0.5340 -0.0395 0.2971 + 5362TIP3 H270710 0.876 3.566 7.892 0.7635 -0.2454 0.5820 + 5363TIP3 OH270711 1.340 9.233 12.410 -0.1937 0.2049 0.0020 + 5363TIP3 H170712 1.304 9.232 12.498 0.3782 0.4037 0.2413 + 5363TIP3 H270713 1.406 9.302 12.411 -1.0940 1.1280 -0.9534 + 5364TIP3 OH270714 1.511 1.485 11.431 -0.2055 0.1105 0.0889 + 5364TIP3 H170715 1.564 1.406 11.419 -1.6077 -0.9925 0.8033 + 5364TIP3 H270716 1.421 1.456 11.417 -0.7699 1.5607 0.5072 + 5365TIP3 OH270717 2.814 4.632 10.608 0.0038 0.2053 0.1816 + 5365TIP3 H170718 2.762 4.644 10.528 -1.0987 -0.5647 0.7573 + 5365TIP3 H270719 2.900 4.605 10.576 0.0315 1.3440 -0.7900 + 5366TIP3 OH270720 2.779 0.188 13.230 0.0375 0.1560 -0.4750 + 5366TIP3 H170721 2.863 0.178 13.275 -0.9334 0.3145 1.4836 + 5366TIP3 H270722 2.716 0.208 13.300 -1.9747 -1.6769 -1.6272 + 5367TIP3 OH270723 2.517 4.069 10.568 0.0104 -0.3188 0.4202 + 5367TIP3 H170724 2.531 4.162 10.583 2.6202 0.0804 -3.1625 + 5367TIP3 H270725 2.527 4.029 10.654 -1.0688 2.6118 2.0601 + 5368TIP3 OH270726 7.238 8.308 8.912 0.3991 0.0428 -0.3151 + 5368TIP3 H170727 7.155 8.342 8.880 0.6267 0.8911 -0.0344 + 5368TIP3 H270728 7.280 8.270 8.835 0.4425 1.0450 -0.8005 + 5369TIP3 OH270729 7.757 5.223 14.043 -0.1867 0.3295 0.0919 + 5369TIP3 H170730 7.817 5.165 13.996 -1.9793 -1.4898 -0.0947 + 5369TIP3 H270731 7.749 5.300 13.986 -1.2748 -1.2407 -1.9966 + 5370TIP3 OH270732 5.678 10.822 11.155 -0.4000 -0.1805 -0.5861 + 5370TIP3 H170733 5.723 10.823 11.239 -0.2328 -0.2270 -0.6751 + 5370TIP3 H270734 5.589 10.794 11.176 -0.2692 -0.5095 -0.4671 + 5371TIP3 OH270735 9.130 1.962 12.663 0.3987 0.3578 -0.0660 + 5371TIP3 H170736 9.208 1.908 12.657 0.5006 0.1492 2.1939 + 5371TIP3 H270737 9.061 1.909 12.623 0.8479 -0.7101 0.5252 + 5372TIP3 OH270738 3.736 0.614 7.794 -0.0884 0.4409 0.5166 + 5372TIP3 H170739 3.740 0.594 7.700 0.2902 0.2230 0.5801 + 5372TIP3 H270740 3.642 0.619 7.813 -0.2315 -1.5376 0.5492 + 5373TIP3 OH270741 6.515 4.791 11.722 -0.3037 0.3736 -0.1109 + 5373TIP3 H170742 6.524 4.698 11.743 -3.2090 -0.2259 -1.0129 + 5373TIP3 H270743 6.576 4.806 11.649 -0.0580 -0.9109 -0.1840 + 5374TIP3 OH270744 9.928 8.702 10.036 0.5714 0.4182 -0.1283 + 5374TIP3 H170745 9.878 8.758 10.095 1.1687 2.5475 -1.5367 + 5374TIP3 H270746 9.943 8.622 10.086 -3.1316 0.1338 0.8146 + 5375TIP3 OH270747 5.887 1.685 12.526 -0.2807 0.2493 0.0223 + 5375TIP3 H170748 5.935 1.699 12.607 -2.2405 -0.6578 1.4399 + 5375TIP3 H270749 5.814 1.747 12.531 -1.0579 -0.6039 -0.4836 + 5376TIP3 OH270750 2.354 11.318 9.487 0.1630 0.0721 0.0044 + 5376TIP3 H170751 2.421 11.293 9.550 0.5927 0.2914 -0.3610 + 5376TIP3 H270752 2.375 11.407 9.462 0.7656 -0.4320 -1.4024 + 5377TIP3 OH270753 7.579 6.947 11.187 -0.0859 -0.0503 0.3463 + 5377TIP3 H170754 7.618 7.022 11.233 1.1428 -0.3248 -0.2118 + 5377TIP3 H270755 7.629 6.940 11.106 -0.3403 -1.3294 0.2793 + 5378TIP3 OH270756 7.065 3.456 11.032 -0.0992 0.3028 -0.0524 + 5378TIP3 H170757 7.137 3.510 11.066 0.5836 -0.1590 -0.7263 + 5378TIP3 H270758 7.035 3.502 10.954 0.1948 -0.0615 -0.3829 + 5379TIP3 OH270759 2.017 9.943 9.678 0.0970 -0.0598 0.1145 + 5379TIP3 H170760 1.925 9.947 9.704 0.4253 0.5047 1.2720 + 5379TIP3 H270761 2.017 9.966 9.585 -0.9469 -0.2747 0.0466 + 5380TIP3 OH270762 8.733 3.504 14.051 -0.3645 -0.2855 0.7348 + 5380TIP3 H170763 8.736 3.598 14.033 -4.1000 -0.1758 -0.3168 + 5380TIP3 H270764 8.694 3.498 14.138 1.4379 -0.9128 1.5300 + 5381TIP3 OH270765 10.427 4.518 12.540 0.0502 0.5891 0.2137 + 5381TIP3 H170766 10.499 4.454 12.540 1.2451 1.8823 1.1180 + 5381TIP3 H270767 10.373 4.493 12.616 -1.2278 -1.1343 -1.1648 + 5382TIP3 OH270768 6.421 5.672 7.423 -0.1459 0.8730 1.0581 + 5382TIP3 H170769 6.438 5.601 7.485 -0.0943 -1.0586 -1.0242 + 5382TIP3 H270770 6.329 5.696 7.439 -0.8313 -1.1584 0.4367 + 5383TIP3 OH270771 6.694 5.790 12.527 0.1814 0.0407 -0.5176 + 5383TIP3 H170772 6.780 5.760 12.497 0.0313 -1.0495 0.0779 + 5383TIP3 H270773 6.676 5.737 12.605 -0.7300 0.7418 -0.2326 + 5384TIP3 OH270774 3.913 5.826 10.112 0.5745 -0.0446 -0.5194 + 5384TIP3 H170775 3.839 5.881 10.086 1.3055 0.8495 -0.7843 + 5384TIP3 H270776 3.884 5.783 10.192 -0.5768 -0.4553 -1.1379 + 5385TIP3 OH270777 5.835 7.024 11.658 0.5059 0.3601 0.4595 + 5385TIP3 H170778 5.741 7.007 11.664 0.6897 -0.8752 0.1287 + 5385TIP3 H270779 5.847 7.062 11.570 -0.0099 3.1344 1.4821 + 5386TIP3 OH270780 7.265 0.067 12.615 -0.3198 -0.2889 -0.1043 + 5386TIP3 H170781 7.289 0.032 12.529 0.4490 -1.1338 0.4361 + 5386TIP3 H270782 7.252 -0.011 12.670 0.0088 0.2546 0.7614 + 5387TIP3 OH270783 7.869 0.061 10.453 0.5042 0.4610 0.5514 + 5387TIP3 H170784 7.794 0.113 10.425 1.3777 0.6445 -1.6181 + 5387TIP3 H270785 7.926 0.124 10.498 0.1570 0.6808 0.6914 + 5388TIP3 OH270786 0.577 5.287 14.542 -0.3410 -0.2150 0.1248 + 5388TIP3 H170787 0.491 5.322 14.519 -0.4452 -1.1910 -1.0792 + 5388TIP3 H270788 0.563 5.241 14.625 -0.9154 -0.1275 0.0793 + 5389TIP3 OH270789 2.080 4.215 9.310 0.0475 -0.2340 -0.2434 + 5389TIP3 H170790 2.161 4.209 9.361 1.8931 3.2661 -2.3279 + 5389TIP3 H270791 2.011 4.225 9.375 1.6113 -0.6361 1.5772 + 5390TIP3 OH270792 1.510 1.847 9.248 -0.5635 0.1868 -0.1913 + 5390TIP3 H170793 1.580 1.852 9.314 -0.6998 -0.8002 0.0334 + 5390TIP3 H270794 1.523 1.763 9.205 -0.3288 0.9139 -1.6147 + 5391TIP3 OH270795 0.248 7.672 7.870 0.6424 0.0043 -0.1878 + 5391TIP3 H170796 0.155 7.675 7.894 0.6189 -0.1771 -0.2563 + 5391TIP3 H270797 0.292 7.645 7.950 0.8534 1.9946 0.4302 + 5392TIP3 OH270798 3.802 6.706 12.365 -0.0182 0.2318 -0.0489 + 5392TIP3 H170799 3.788 6.655 12.444 -1.6720 -0.1105 -0.5215 + 5392TIP3 H270800 3.896 6.701 12.349 -0.0250 -2.0141 0.3565 + 5393TIP3 OH270801 7.754 8.643 12.870 0.1944 -0.5336 -0.0837 + 5393TIP3 H170802 7.756 8.571 12.934 -1.8024 0.8260 1.6492 + 5393TIP3 H270803 7.745 8.599 12.786 0.3240 -2.3680 0.7971 + 5394TIP3 OH270804 9.973 4.204 14.392 0.2042 -0.5472 -0.1510 + 5394TIP3 H170805 9.916 4.268 14.350 -0.6053 -1.4594 -0.4844 + 5394TIP3 H270806 9.913 4.140 14.431 0.9924 -2.0699 -1.3581 + 5395TIP3 OH270807 4.075 3.948 11.244 0.0503 0.4661 -0.1761 + 5395TIP3 H170808 4.026 3.934 11.325 0.2262 0.3292 -0.0940 + 5395TIP3 H270809 4.031 4.023 11.203 -0.6016 -0.0250 -0.3945 + 5396TIP3 OH270810 11.497 10.048 10.272 0.2792 0.1879 0.1506 + 5396TIP3 H170811 11.451 9.966 10.253 -1.9614 1.6011 -0.8926 + 5396TIP3 H270812 11.576 10.043 10.219 -0.0153 -1.1129 -0.2262 + 5397TIP3 OH270813 4.061 10.121 8.494 0.2203 -0.0775 0.3086 + 5397TIP3 H170814 3.972 10.155 8.505 0.7142 1.3324 0.2060 + 5397TIP3 H270815 4.094 10.166 8.417 0.4050 -1.9890 -0.7757 + 5398TIP3 OH270816 1.232 6.924 11.315 -0.1591 -0.2487 0.0679 + 5398TIP3 H170817 1.207 6.956 11.228 -2.7653 -0.8497 0.5244 + 5398TIP3 H270818 1.275 6.840 11.298 0.0513 -0.0074 -0.6723 + 5399TIP3 OH270819 9.178 10.268 10.695 0.2071 0.1353 -0.2194 + 5399TIP3 H170820 9.124 10.189 10.683 1.1165 -0.2908 -1.8834 + 5399TIP3 H270821 9.204 10.266 10.787 0.2288 -1.5367 -0.2338 + 5400TIP3 OH270822 2.022 0.153 10.280 0.4927 0.1069 -0.9061 + 5400TIP3 H170823 1.965 0.127 10.208 -1.4778 3.1988 -0.6405 + 5400TIP3 H270824 2.043 0.244 10.263 2.0775 0.2093 1.1734 + 5401TIP3 OH270825 10.804 10.431 8.493 0.0685 0.1511 -0.8641 + 5401TIP3 H170826 10.798 10.391 8.580 -1.3327 -0.1284 -1.0616 + 5401TIP3 H270827 10.828 10.522 8.511 1.9943 -0.4291 -0.3360 + 5402TIP3 OH270828 3.750 4.634 11.806 -0.1000 -0.1541 -0.4571 + 5402TIP3 H170829 3.748 4.570 11.735 0.4498 -0.9828 0.2466 + 5402TIP3 H270830 3.754 4.719 11.762 -1.0213 -0.5803 -1.4083 + 5403TIP3 OH270831 1.913 8.342 11.044 -0.3405 0.4544 -0.0217 + 5403TIP3 H170832 1.880 8.426 11.011 1.1565 0.9899 -0.2291 + 5403TIP3 H270833 1.986 8.366 11.101 -2.3315 -0.4864 3.1657 + 5404TIP3 OH270834 8.444 3.678 13.324 0.2395 0.2078 -1.0599 + 5404TIP3 H170835 8.500 3.720 13.389 -0.4430 -0.7181 0.1731 + 5404TIP3 H270836 8.474 3.587 13.322 -1.2635 -0.3450 -0.2551 + 5405TIP3 OH270837 9.706 9.019 8.023 0.1525 0.5366 0.1757 + 5405TIP3 H170838 9.766 9.045 8.092 -0.3538 2.0199 0.1106 + 5405TIP3 H270839 9.646 9.094 8.014 -1.2670 -0.5939 -0.2331 + 5406TIP3 OH270840 1.028 6.442 8.159 -0.0901 0.0469 0.6192 + 5406TIP3 H170841 1.017 6.348 8.169 -1.0662 -0.1100 -1.2940 + 5406TIP3 H270842 0.943 6.479 8.183 -0.0779 0.3146 0.2721 + 5407TIP3 OH270843 5.570 7.249 10.565 0.3734 -0.0251 0.3499 + 5407TIP3 H170844 5.531 7.326 10.524 0.5378 1.1026 2.1785 + 5407TIP3 H270845 5.643 7.284 10.617 0.4863 -1.4085 1.1860 + 5408TIP3 OH270846 0.724 2.536 8.573 -0.0436 0.1075 -0.5843 + 5408TIP3 H170847 0.708 2.456 8.623 0.3637 -0.7965 -1.8336 + 5408TIP3 H270848 0.676 2.604 8.620 -0.3220 -0.8453 0.5637 + 5409TIP3 OH270849 0.193 7.171 9.168 0.0167 0.5736 -0.4892 + 5409TIP3 H170850 0.240 7.087 9.170 -0.2894 0.4203 0.6899 + 5409TIP3 H270851 0.141 7.166 9.088 0.9519 0.1751 -1.0974 + 5410TIP3 OH270852 8.846 2.328 8.853 0.0850 0.0326 0.0887 + 5410TIP3 H170853 8.818 2.264 8.788 -1.8022 -1.4614 2.2029 + 5410TIP3 H270854 8.766 2.377 8.875 -0.3369 -1.9542 3.7633 + 5411TIP3 OH270855 2.133 3.523 14.962 0.3489 -0.0068 0.1583 + 5411TIP3 H170856 2.223 3.493 14.972 0.5518 0.0256 -1.2481 + 5411TIP3 H270857 2.140 3.601 14.906 -0.4582 0.6808 0.9769 + 5412TIP3 OH270858 8.299 10.583 8.651 -0.0266 -0.1827 0.1323 + 5412TIP3 H170859 8.280 10.587 8.558 0.9395 1.5115 -0.0538 + 5412TIP3 H270860 8.383 10.538 8.656 -0.1521 -0.4103 0.1964 + 5413TIP3 OH270861 0.522 1.968 10.777 0.5417 -0.2302 -0.0102 + 5413TIP3 H170862 0.468 1.904 10.823 0.7401 0.4993 1.2632 + 5413TIP3 H270863 0.587 1.995 10.841 0.1993 1.5690 -0.3867 + 5414TIP3 OH270864 0.141 5.998 9.304 0.4284 0.7197 -0.4413 + 5414TIP3 H170865 0.142 5.984 9.399 -0.8616 -0.9642 -0.6293 + 5414TIP3 H270866 0.230 5.976 9.276 0.4913 0.0123 0.2561 + 5415TIP3 OH270867 10.736 2.789 7.537 -0.4662 0.0259 -0.0831 + 5415TIP3 H170868 10.790 2.835 7.602 -1.5532 1.1074 0.0923 + 5415TIP3 H270869 10.738 2.698 7.564 -0.3815 0.3653 1.1205 + 5416TIP3 OH270870 6.575 0.578 9.195 0.4718 -0.5557 -0.2226 + 5416TIP3 H170871 6.571 0.616 9.282 0.0061 -2.1438 0.4907 + 5416TIP3 H270872 6.527 0.639 9.139 3.8423 2.4291 -0.2042 + 5417TIP3 OH270873 7.648 5.261 14.659 0.4554 -0.0947 0.1427 + 5417TIP3 H170874 7.724 5.210 14.688 -0.5542 -1.1016 1.1232 + 5417TIP3 H270875 7.684 5.349 14.642 2.1829 -1.0116 -1.3425 + 5418TIP3 OH270876 8.912 6.528 10.848 0.4729 -0.0450 0.2251 + 5418TIP3 H170877 8.986 6.582 10.823 -1.4021 3.2479 1.0818 + 5418TIP3 H270878 8.933 6.498 10.937 1.4566 -0.5169 -0.1632 + 5419TIP3 OH270879 8.386 2.607 8.753 0.5189 0.6217 0.3448 + 5419TIP3 H170880 8.319 2.545 8.723 0.5811 1.1979 -1.0662 + 5419TIP3 H270881 8.407 2.659 8.675 3.4261 -0.2505 0.4618 + 5420TIP3 OH270882 3.242 5.039 13.105 0.5674 0.3395 0.2981 + 5420TIP3 H170883 3.205 5.127 13.107 0.5557 0.3532 -0.2262 + 5420TIP3 H270884 3.327 5.047 13.148 0.3099 0.4795 0.7846 + 5421TIP3 OH270885 0.774 8.180 13.692 0.3991 -0.5733 0.1626 + 5421TIP3 H170886 0.698 8.236 13.705 0.6694 -0.2813 0.4977 + 5421TIP3 H270887 0.822 8.183 13.775 2.0738 1.1993 -0.7731 + 5422TIP3 OH270888 7.536 7.415 9.124 -0.0886 -0.6350 -0.2049 + 5422TIP3 H170889 7.575 7.367 9.197 0.6955 0.0389 -0.1565 + 5422TIP3 H270890 7.490 7.489 9.165 0.8700 0.0951 -0.4048 + 5423TIP3 OH270891 4.580 0.427 9.573 -0.3053 0.8749 0.0561 + 5423TIP3 H170892 4.532 0.345 9.571 -2.8243 2.2593 -1.7965 + 5423TIP3 H270893 4.649 0.416 9.507 -0.5085 0.2148 -0.0502 + 5424TIP3 OH270894 6.117 9.992 15.098 0.2992 -0.4426 -0.1645 + 5424TIP3 H170895 6.152 10.077 15.072 0.0888 -0.2499 0.1656 + 5424TIP3 H270896 6.194 9.939 15.116 0.4417 -0.5888 -1.1938 + 5425TIP3 OH270897 10.105 3.529 10.078 0.1539 0.4089 -0.2551 + 5425TIP3 H170898 10.155 3.468 10.132 0.0363 -1.1631 -1.8432 + 5425TIP3 H270899 10.136 3.615 10.105 3.5720 -0.4460 -0.9863 + 5426TIP3 OH270900 10.972 8.189 9.335 -0.3622 -0.6217 -0.2250 + 5426TIP3 H170901 10.901 8.188 9.270 0.5945 1.3583 -1.4040 + 5426TIP3 H270902 11.049 8.159 9.287 0.0298 -0.7344 0.4557 + 5427TIP3 OH270903 3.015 4.275 9.205 0.0157 0.9290 -0.1120 + 5427TIP3 H170904 3.011 4.269 9.110 1.2613 -2.6756 -0.0932 + 5427TIP3 H270905 3.102 4.241 9.228 -0.9087 -0.0450 2.3477 + 5428TIP3 OH270906 4.782 0.175 7.793 0.2113 -0.2579 0.1383 + 5428TIP3 H170907 4.707 0.162 7.851 1.1661 -1.0380 1.2377 + 5428TIP3 H270908 4.769 0.111 7.723 1.0166 -2.0708 1.5693 + 5429TIP3 OH270909 6.576 9.939 13.120 -0.5660 -0.3157 -0.3517 + 5429TIP3 H170910 6.487 9.928 13.087 -0.5136 -2.1658 0.0219 + 5429TIP3 H270911 6.569 9.922 13.214 -0.1155 1.4538 0.0483 + 5430TIP3 OH270912 8.550 1.801 13.087 0.0628 -0.3982 -0.5608 + 5430TIP3 H170913 8.463 1.800 13.046 -0.5336 -2.8380 0.6293 + 5430TIP3 H270914 8.551 1.883 13.136 -0.9097 0.4530 -1.8680 + 5431TIP3 OH270915 3.422 0.229 12.071 0.2406 -0.0776 -0.1353 + 5431TIP3 H170916 3.442 0.136 12.080 -1.9018 -0.5032 0.6581 + 5431TIP3 H270917 3.406 0.241 11.977 0.1870 -0.5684 -0.1907 + 5432TIP3 OH270918 4.339 10.616 10.783 0.7229 0.2205 -0.1211 + 5432TIP3 H170919 4.433 10.619 10.764 0.5707 0.0982 -0.9309 + 5432TIP3 H270920 4.313 10.708 10.786 0.8635 0.2549 0.1084 + 5433TIP3 OH270921 5.873 10.712 14.887 0.2952 0.2530 -0.6136 + 5433TIP3 H170922 5.784 10.746 14.883 0.6242 1.0386 -3.1632 + 5433TIP3 H270923 5.862 10.617 14.897 -0.8233 0.3513 -0.8114 + 5434TIP3 OH270924 5.781 9.618 9.546 -0.1690 -0.4885 0.0208 + 5434TIP3 H170925 5.806 9.683 9.612 -2.7418 -0.5779 1.2048 + 5434TIP3 H270926 5.748 9.671 9.473 0.5306 -0.4401 -0.2713 + 5435TIP3 OH270927 10.158 6.971 9.281 0.0361 -0.1436 0.1373 + 5435TIP3 H170928 10.217 7.027 9.230 0.5755 0.2227 1.1264 + 5435TIP3 H270929 10.086 7.028 9.306 -0.5552 -0.4904 -0.7400 + 5436TIP3 OH270930 3.950 4.749 14.513 -1.0557 0.3094 -0.4845 + 5436TIP3 H170931 3.928 4.674 14.458 0.4333 0.6832 -1.6458 + 5436TIP3 H270932 4.045 4.745 14.522 -1.2763 -0.1298 2.7118 + 5437TIP3 OH270933 8.324 8.985 12.195 -0.0885 0.1810 0.1495 + 5437TIP3 H170934 8.294 8.894 12.192 -2.2043 0.8378 -0.7654 + 5437TIP3 H270935 8.373 8.992 12.277 -0.3261 -1.6270 0.4921 + 5438TIP3 OH270936 7.607 8.927 13.954 -0.0398 0.0788 -0.1367 + 5438TIP3 H170937 7.668 8.984 13.907 -1.6477 0.0024 -2.4840 + 5438TIP3 H270938 7.655 8.844 13.964 1.5932 1.1698 1.5584 + 5439TIP3 OH270939 0.492 6.099 12.301 -0.1694 -0.0603 -0.4692 + 5439TIP3 H170940 0.418 6.051 12.265 -0.2705 1.1922 -2.0811 + 5439TIP3 H270941 0.459 6.137 12.383 -0.9502 -0.4522 -0.5933 + 5440TIP3 OH270942 4.477 10.035 14.323 0.4463 0.0829 -0.5103 + 5440TIP3 H170943 4.386 10.061 14.331 0.0765 -1.0827 -0.7241 + 5440TIP3 H270944 4.490 10.022 14.229 0.3976 -1.1963 -0.3530 + 5441TIP3 OH270945 0.221 0.079 13.218 0.2881 -0.0679 0.2647 + 5441TIP3 H170946 0.247 0.169 13.233 -0.2657 0.2808 -0.7297 + 5441TIP3 H270947 0.217 0.040 13.305 0.5150 0.8654 0.7065 + 5442TIP3 OH270948 3.141 3.705 11.166 0.5939 0.5152 -0.4746 + 5442TIP3 H170949 3.121 3.613 11.151 -0.2631 0.0543 2.7736 + 5442TIP3 H270950 3.098 3.751 11.093 0.0539 -1.5281 -1.5296 + 5443TIP3 OH270951 9.207 3.334 13.887 -0.2275 0.3119 -0.6272 + 5443TIP3 H170952 9.182 3.251 13.927 -0.0628 1.1894 1.4148 + 5443TIP3 H270953 9.133 3.357 13.831 -1.3521 -0.0735 0.6391 + 5444TIP3 OH270954 9.468 0.599 9.481 0.7297 0.3365 -0.0722 + 5444TIP3 H170955 9.498 0.682 9.516 1.5335 1.7931 -3.7500 + 5444TIP3 H270956 9.376 0.614 9.459 1.2562 0.9068 -2.1483 + 5445TIP3 OH270957 10.424 3.773 10.515 -0.6138 0.7733 -0.3134 + 5445TIP3 H170958 10.514 3.743 10.503 -0.3677 1.0564 0.7660 + 5445TIP3 H270959 10.391 3.784 10.426 -0.0638 -0.7190 -0.7352 + 5446TIP3 OH270960 4.589 10.256 9.352 0.2751 0.0673 0.2237 + 5446TIP3 H170961 4.603 10.167 9.385 -2.0925 -0.3539 0.2410 + 5446TIP3 H270962 4.496 10.273 9.366 0.3215 1.9437 -1.2700 + 5447TIP3 OH270963 10.886 10.753 11.268 0.6632 0.0348 -0.5024 + 5447TIP3 H170964 10.865 10.753 11.174 -0.8210 0.8643 -0.1940 + 5447TIP3 H270965 10.888 10.845 11.293 0.2141 -0.1973 0.4503 + 5448TIP3 OH270966 2.397 1.359 8.471 0.0837 -0.4982 0.1624 + 5448TIP3 H170967 2.488 1.387 8.466 0.7025 -2.5707 -1.4329 + 5448TIP3 H270968 2.369 1.350 8.380 -1.6274 -0.2221 0.6226 + 5449TIP3 OH270969 3.457 1.411 13.774 -0.3425 -0.5233 -0.2076 + 5449TIP3 H170970 3.368 1.406 13.740 -0.1101 1.5387 -1.2408 + 5449TIP3 H270971 3.460 1.342 13.841 -2.7625 -0.5258 0.0056 + 5450TIP3 OH270972 10.962 2.647 14.548 -0.0634 -0.4966 -0.0501 + 5450TIP3 H170973 11.042 2.696 14.530 -0.3184 -0.0822 -0.0772 + 5450TIP3 H270974 10.897 2.683 14.488 -1.1054 1.3667 2.0263 + 5451TIP3 OH270975 0.786 5.473 8.959 -0.3261 0.3775 -0.1843 + 5451TIP3 H170976 0.867 5.467 8.909 -0.9740 -0.8919 -1.1429 + 5451TIP3 H270977 0.720 5.430 8.904 -1.3120 -0.0527 1.2628 + 5452TIP3 OH270978 6.248 8.283 11.647 -0.6052 -0.5368 0.2290 + 5452TIP3 H170979 6.171 8.314 11.600 -0.2850 0.0542 0.0763 + 5452TIP3 H270980 6.214 8.218 11.709 -1.4408 0.6896 1.1179 + 5453TIP3 OH270981 11.065 11.061 10.488 0.0654 -0.4821 0.2301 + 5453TIP3 H170982 11.025 11.127 10.544 0.3592 1.5984 -1.8923 + 5453TIP3 H270983 11.150 11.043 10.529 -0.7284 -0.9228 1.7783 + 5454TIP3 OH270984 3.984 6.659 8.583 0.5067 0.4123 0.1577 + 5454TIP3 H170985 4.029 6.653 8.667 -1.5927 1.6667 1.4517 + 5454TIP3 H270986 3.940 6.575 8.573 0.7405 0.2711 0.3189 + 5455TIP3 OH270987 11.133 3.145 9.499 -0.3726 0.0052 -0.6291 + 5455TIP3 H170988 11.164 3.055 9.502 -1.5702 -0.4233 -0.8762 + 5455TIP3 H270989 11.070 3.147 9.427 0.3378 1.2707 -1.2422 + 5456TIP3 OH270990 5.700 8.576 8.513 -0.1297 -0.4459 0.2941 + 5456TIP3 H170991 5.731 8.510 8.574 -0.7193 -0.2613 0.8020 + 5456TIP3 H270992 5.779 8.609 8.470 0.1643 -1.5080 0.0009 + 5457TIP3 OH270993 10.479 9.269 9.879 0.0617 -0.5388 0.5728 + 5457TIP3 H170994 10.533 9.348 9.874 -0.3190 -0.1698 1.8509 + 5457TIP3 H270995 10.481 9.233 9.791 1.3035 0.1896 0.2783 + 5458TIP3 OH270996 2.397 1.715 9.658 0.0954 -0.0100 -0.2312 + 5458TIP3 H170997 2.320 1.759 9.694 -1.4024 -0.4787 -2.6150 + 5458TIP3 H270998 2.432 1.778 9.595 -0.0597 -0.8707 -1.2056 + 5459TIP3 OH270999 4.304 3.166 10.999 -0.6928 0.1084 -0.0656 + 5459TIP3 H171000 4.270 3.093 11.052 -2.4788 1.1774 0.3430 + 5459TIP3 H271001 4.229 3.223 10.986 0.8262 2.3370 0.3753 + 5460TIP3 OH271002 8.728 9.039 14.293 0.0780 0.2080 -0.1205 + 5460TIP3 H171003 8.780 9.010 14.369 -2.7160 -1.2428 1.4045 + 5460TIP3 H271004 8.751 8.977 14.224 -0.7567 -1.5112 1.0513 + 5461TIP3 OH271005 2.698 7.577 9.568 0.2083 0.6709 -0.2280 + 5461TIP3 H171006 2.733 7.494 9.536 1.7495 1.1094 0.2361 + 5461TIP3 H271007 2.607 7.558 9.589 0.7274 -1.1316 0.6005 + 5462TIP3 OH271008 5.914 7.926 10.877 -0.1625 -0.3949 0.2996 + 5462TIP3 H171009 6.002 7.921 10.842 0.4734 1.9753 1.3490 + 5462TIP3 H271010 5.924 7.907 10.970 -0.5577 0.8404 0.6167 + 5463TIP3 OH271011 5.277 7.310 8.727 -0.0742 -0.0527 0.2655 + 5463TIP3 H171012 5.297 7.346 8.813 -0.3383 0.6185 0.0517 + 5463TIP3 H271013 5.224 7.377 8.684 -0.6509 -0.7397 -0.1108 + 5464TIP3 OH271014 10.536 8.555 12.164 0.2424 -0.3942 0.5469 + 5464TIP3 H171015 10.474 8.486 12.137 1.4286 -1.1554 -0.3510 + 5464TIP3 H271016 10.612 8.542 12.107 -0.1304 2.7370 -0.8777 + 5465TIP3 OH271017 5.605 0.911 14.431 -0.3359 -0.6689 -0.0767 + 5465TIP3 H171018 5.698 0.930 14.440 -0.9212 1.9184 1.4815 + 5465TIP3 H271019 5.562 0.973 14.489 -3.1494 -0.5497 -2.0664 + 5466TIP3 OH271020 2.638 11.333 10.253 0.2374 0.1428 0.5250 + 5466TIP3 H171021 2.638 11.266 10.184 0.3930 -0.0682 0.7314 + 5466TIP3 H271022 2.730 11.354 10.266 0.3227 -0.7942 1.6183 + 5467TIP3 OH271023 7.415 10.179 8.428 0.2580 0.6141 -0.1606 + 5467TIP3 H171024 7.433 10.086 8.437 2.0567 1.0661 1.9282 + 5467TIP3 H271025 7.352 10.185 8.357 -0.5601 -2.2413 0.2092 + 5468TIP3 OH271026 1.617 4.473 8.411 0.1166 -0.1332 -0.1231 + 5468TIP3 H171027 1.528 4.502 8.393 0.3283 0.4056 -0.3320 + 5468TIP3 H271028 1.615 4.378 8.398 0.2960 0.2002 -3.3183 + 5469TIP3 OH271029 6.039 2.093 11.952 0.4649 0.7428 -0.2353 + 5469TIP3 H171030 5.998 2.010 11.978 2.0683 -0.5750 -1.6246 + 5469TIP3 H271031 5.969 2.143 11.911 -0.1508 -0.6972 -1.0125 + 5470TIP3 OH271032 5.260 9.668 13.092 0.1627 0.4299 -0.5804 + 5470TIP3 H171033 5.321 9.598 13.115 -1.4869 -0.8666 0.0501 + 5470TIP3 H271034 5.284 9.691 13.002 0.8727 -0.8171 -0.7392 + 5471TIP3 OH271035 3.862 5.680 13.696 -0.1427 0.0118 0.0337 + 5471TIP3 H171036 3.803 5.751 13.671 0.3847 -0.0213 -1.4016 + 5471TIP3 H271037 3.949 5.720 13.699 0.1226 -0.4990 -0.5371 + 5472TIP3 OH271038 1.414 7.143 10.207 -0.2073 0.5405 -0.5186 + 5472TIP3 H171039 1.408 7.160 10.113 -0.8566 2.4132 -0.1800 + 5472TIP3 H271040 1.336 7.091 10.227 -1.2821 2.0489 -0.6621 + 5473TIP3 OH271041 8.010 1.218 13.135 -0.0520 0.5159 0.2317 + 5473TIP3 H171042 7.971 1.225 13.048 0.7226 1.0123 -0.0977 + 5473TIP3 H271043 7.958 1.152 13.180 0.1524 -0.5007 -0.9585 + 5474TIP3 OH271044 3.031 10.462 7.956 0.5305 0.0869 0.1415 + 5474TIP3 H171045 3.021 10.545 7.908 -1.1311 -0.6494 -0.8615 + 5474TIP3 H271046 3.125 10.457 7.975 0.5621 2.6166 1.0329 + 5475TIP3 OH271047 10.673 0.302 8.770 0.2422 -0.2533 -0.0117 + 5475TIP3 H171048 10.700 0.252 8.847 1.7931 1.4090 0.6176 + 5475TIP3 H271049 10.581 0.280 8.756 -0.3030 -0.0467 2.7861 + 5476TIP3 OH271050 6.690 9.736 7.531 -0.1664 -0.6510 0.0973 + 5476TIP3 H171051 6.685 9.809 7.470 0.0316 -0.9360 -0.2626 + 5476TIP3 H271052 6.599 9.720 7.556 -0.2117 -0.2876 0.1759 + 5477TIP3 OH271053 10.270 3.442 12.210 0.0603 -0.4155 -0.5213 + 5477TIP3 H171054 10.186 3.454 12.255 1.5146 -0.2508 2.3742 + 5477TIP3 H271055 10.322 3.518 12.235 2.6401 -2.6951 1.7765 + 5478TIP3 OH271056 8.006 6.934 9.678 -0.8927 0.4625 0.2216 + 5478TIP3 H171057 7.930 6.875 9.682 -2.4020 2.0739 -1.9181 + 5478TIP3 H271058 7.967 7.022 9.670 1.1698 1.3277 -1.1009 + 5479TIP3 OH271059 5.935 2.937 10.602 -0.5255 -0.5589 0.4589 + 5479TIP3 H171060 5.969 3.014 10.646 0.6582 -0.6889 -0.1889 + 5479TIP3 H271061 5.885 2.972 10.528 -0.0173 -0.3926 0.1846 + 5480TIP3 OH271062 9.243 3.324 10.445 0.1263 -0.2689 0.0835 + 5480TIP3 H171063 9.225 3.359 10.358 0.2787 0.7976 0.4658 + 5480TIP3 H271064 9.269 3.234 10.429 1.2312 0.2201 -1.1015 + 5481TIP3 OH271065 10.529 3.667 8.973 -0.0947 0.6252 0.3274 + 5481TIP3 H171066 10.615 3.700 8.999 0.2862 -1.2322 1.6172 + 5481TIP3 H271067 10.468 3.704 9.037 0.1350 -0.0757 0.9627 + 5482TIP3 OH271068 0.431 5.418 8.968 0.1000 -0.1403 -0.5447 + 5482TIP3 H171069 0.339 5.392 8.969 -0.8037 2.7233 -0.2262 + 5482TIP3 H271070 0.457 5.410 8.876 -0.2521 -1.5145 -0.5463 + 5483TIP3 OH271071 5.639 5.959 15.687 0.3647 -0.0808 -0.6618 + 5483TIP3 H171072 5.688 5.977 15.767 1.0726 -3.4344 -0.1903 + 5483TIP3 H271073 5.580 5.888 15.711 -0.0624 -0.5350 -2.8926 + 5484TIP3 OH271074 4.668 3.110 13.985 -0.2310 -0.2193 -0.2094 + 5484TIP3 H171075 4.662 3.169 13.910 3.2651 1.7148 0.8097 + 5484TIP3 H271076 4.609 3.148 14.050 -0.1896 0.4851 -0.5745 + 5485TIP3 OH271077 10.809 7.705 10.163 0.0690 -0.0769 0.1721 + 5485TIP3 H171078 10.797 7.775 10.227 1.2296 0.2786 0.0360 + 5485TIP3 H271079 10.722 7.669 10.150 -0.5537 1.3294 0.2551 + 5486TIP3 OH271080 2.253 1.140 11.606 0.0056 0.1584 -0.1038 + 5486TIP3 H171081 2.228 1.231 11.589 0.2031 0.0666 -0.9477 + 5486TIP3 H271082 2.179 1.089 11.573 0.4992 -0.0385 -0.9300 + 5487TIP3 OH271083 3.916 7.925 7.542 0.2858 -0.4708 -0.1031 + 5487TIP3 H171084 3.871 7.922 7.626 -0.1863 -1.9084 -0.3847 + 5487TIP3 H271085 3.846 7.914 7.477 0.8566 -1.3463 -0.5927 + 5488TIP3 OH271086 1.543 10.460 8.352 -0.2610 -0.4666 -0.3684 + 5488TIP3 H171087 1.588 10.469 8.267 -2.5151 0.6253 -1.5514 + 5488TIP3 H271088 1.527 10.551 8.379 3.8840 -0.5180 3.3739 + 5489TIP3 OH271089 9.006 11.432 14.143 -0.3101 -0.0977 0.1207 + 5489TIP3 H171090 8.936 11.497 14.152 -0.5298 -0.5461 1.9396 + 5489TIP3 H271091 8.967 11.363 14.089 0.3957 1.8262 -3.1538 + 5490TIP3 OH271092 5.350 10.064 12.425 -0.3922 0.5653 -0.4629 + 5490TIP3 H171093 5.344 10.151 12.464 0.4131 -0.4570 2.1530 + 5490TIP3 H271094 5.325 10.004 12.495 -0.3990 -1.3748 -2.0246 + 5491TIP3 OH271095 7.262 6.177 12.307 -0.2335 -0.7346 0.6287 + 5491TIP3 H171096 7.319 6.245 12.270 0.0139 -0.3518 1.6485 + 5491TIP3 H271097 7.273 6.101 12.250 -0.2107 -0.0445 -0.3086 + 5492TIP3 OH271098 7.581 9.692 12.153 0.1344 -0.4913 -0.0210 + 5492TIP3 H171099 7.589 9.787 12.158 -0.7328 -0.4675 1.6051 + 5492TIP3 H271100 7.526 9.676 12.076 1.4053 0.2132 -1.1173 + 5493TIP3 OH271101 5.913 4.157 13.649 0.5863 -0.1353 -0.0333 + 5493TIP3 H171102 5.852 4.214 13.695 -0.9274 -1.4865 -0.2735 + 5493TIP3 H271103 5.901 4.071 13.689 1.3367 -0.7319 -1.0222 + 5494TIP3 OH271104 8.692 8.333 10.506 0.0033 -0.2781 -0.4563 + 5494TIP3 H171105 8.617 8.285 10.539 0.9148 -2.3589 -1.2323 + 5494TIP3 H271106 8.761 8.267 10.499 1.8339 1.4937 -0.0302 + 5495TIP3 OH271107 5.243 5.525 14.228 -0.6058 0.3069 -0.2817 + 5495TIP3 H171108 5.286 5.600 14.186 -2.1356 2.3367 1.5531 + 5495TIP3 H271109 5.286 5.517 14.313 -1.0374 -0.3560 -0.1195 + 5496TIP3 OH271110 6.038 10.713 9.312 -0.3236 -0.5170 -0.4643 + 5496TIP3 H171111 5.956 10.692 9.356 -0.4275 -0.1994 -0.5037 + 5496TIP3 H271112 6.022 10.797 9.270 0.5588 0.3938 0.9209 + 5497TIP3 OH271113 4.413 8.494 8.469 0.3608 0.4558 -0.2193 + 5497TIP3 H171114 4.432 8.529 8.382 1.9940 1.9154 0.6605 + 5497TIP3 H271115 4.498 8.463 8.501 0.3430 2.2411 1.7952 + 5498TIP3 OH271116 10.061 3.340 14.325 -0.7460 -0.2724 0.0792 + 5498TIP3 H171117 10.117 3.269 14.357 2.2043 1.4547 -0.9162 + 5498TIP3 H271118 10.020 3.304 14.246 0.5937 -0.9620 -0.3359 + 5499TIP3 OH271119 5.729 10.271 10.692 0.2168 -0.3199 -0.0146 + 5499TIP3 H171120 5.643 10.312 10.690 0.1671 -0.4337 -2.0414 + 5499TIP3 H271121 5.713 10.181 10.717 0.0195 0.1756 1.7516 + 5500TIP3 OH271122 10.505 4.082 14.294 -0.5446 0.3615 -1.0329 + 5500TIP3 H171123 10.556 4.122 14.223 -0.9825 0.7734 -1.1208 + 5500TIP3 H271124 10.535 3.991 14.296 0.0013 0.5292 -1.2565 + 5501TIP3 OH271125 0.413 10.318 10.335 0.3477 -0.3618 -0.4919 + 5501TIP3 H171126 0.334 10.345 10.288 0.8661 -0.3762 -1.3779 + 5501TIP3 H271127 0.476 10.298 10.267 1.2243 -0.0438 0.2085 + 5502TIP3 OH271128 1.922 6.939 8.928 0.2861 -0.6689 -0.1741 + 5502TIP3 H171129 1.876 7.017 8.958 -1.2255 -1.3496 -0.6115 + 5502TIP3 H271130 1.966 6.905 9.006 -1.7821 -1.2034 0.8444 + 5503TIP3 OH271131 6.808 6.790 10.344 -0.6611 -0.3467 -0.3909 + 5503TIP3 H171132 6.862 6.721 10.306 0.2030 -0.0345 0.2500 + 5503TIP3 H271133 6.808 6.771 10.438 -0.1944 0.6633 -0.1697 + 5504TIP3 OH271134 8.531 5.081 8.799 0.6202 0.1730 -0.0399 + 5504TIP3 H171135 8.590 5.094 8.725 0.1185 0.4002 -0.4057 + 5504TIP3 H271136 8.573 5.127 8.871 -0.1643 2.3017 -0.8345 + 5505TIP3 OH271137 10.905 9.944 13.065 -0.2144 -0.0793 0.2806 + 5505TIP3 H171138 10.893 9.987 13.150 -2.1962 -1.3386 0.7139 + 5505TIP3 H271139 10.959 9.868 13.084 -1.2897 -0.7897 0.6135 + 5506TIP3 OH271140 2.741 1.125 11.406 -0.4991 0.0901 -0.4666 + 5506TIP3 H171141 2.657 1.089 11.435 0.2234 -1.7339 -0.4679 + 5506TIP3 H271142 2.806 1.080 11.460 0.5937 0.0307 -1.7705 + 5507TIP3 OH271143 10.944 2.658 10.111 0.4350 0.3306 0.3595 + 5507TIP3 H171144 10.925 2.750 10.094 0.2993 0.3058 0.3802 + 5507TIP3 H271145 11.009 2.635 10.044 0.2182 0.3509 0.1398 + 5508TIP3 OH271146 4.139 9.143 10.727 -0.2790 0.2863 0.4363 + 5508TIP3 H171147 4.087 9.103 10.797 -0.6092 2.4147 1.4766 + 5508TIP3 H271148 4.229 9.116 10.746 -0.5202 -0.1869 0.9339 + 5509TIP3 OH271149 4.072 3.608 10.421 -0.2616 -0.2571 -0.1614 + 5509TIP3 H171150 4.094 3.635 10.332 -1.1531 0.1946 -0.2480 + 5509TIP3 H271151 4.039 3.518 10.411 -0.7198 -0.0707 -0.3365 + 5510TIP3 OH271152 4.083 8.250 11.221 -0.2200 -0.2565 0.3832 + 5510TIP3 H171153 4.090 8.326 11.163 -0.3122 -0.7790 -0.3229 + 5510TIP3 H271154 4.022 8.191 11.176 1.0418 -1.4334 0.1526 + 5511TIP3 OH271155 5.948 2.749 14.193 -0.0205 -0.2936 0.5032 + 5511TIP3 H171156 6.024 2.702 14.159 0.4252 0.7822 -0.0604 + 5511TIP3 H271157 5.934 2.820 14.130 -0.2081 0.7585 1.6760 + 5512TIP3 OH271158 1.029 5.594 9.837 -0.0469 0.0485 -0.4591 + 5512TIP3 H171159 0.968 5.577 9.765 -0.0560 0.7510 -0.6200 + 5512TIP3 H271160 1.005 5.681 9.869 -2.0211 -1.3569 2.3434 + 5513TIP3 OH271161 10.511 10.312 11.893 -0.6995 -0.5575 -0.4345 + 5513TIP3 H171162 10.500 10.271 11.807 2.3421 -0.5522 -0.9300 + 5513TIP3 H271163 10.563 10.249 11.943 1.0583 1.1422 -0.0272 + 5514TIP3 OH271164 7.519 10.424 13.632 -0.2882 -0.6077 0.1276 + 5514TIP3 H171165 7.449 10.374 13.588 0.0950 -0.3796 -0.7753 + 5514TIP3 H271166 7.482 10.446 13.717 -0.2013 -3.0819 0.8893 + 5515TIP3 OH271167 5.784 6.081 9.505 0.2696 0.0454 -0.4130 + 5515TIP3 H171168 5.797 6.096 9.411 0.0194 -0.0589 -0.4659 + 5515TIP3 H271169 5.695 6.111 9.522 0.8715 1.5939 0.1225 + 5516TIP3 OH271170 2.767 4.757 11.840 0.7702 -0.0247 -0.5868 + 5516TIP3 H171171 2.794 4.848 11.832 1.0998 0.1633 1.9277 + 5516TIP3 H271172 2.844 4.707 11.813 0.0929 0.3199 -3.5216 + 5517TIP3 OH271173 2.619 5.048 10.693 -0.5937 -0.3863 -0.1990 + 5517TIP3 H171174 2.680 4.991 10.742 -0.2178 0.6690 0.5996 + 5517TIP3 H271175 2.557 4.987 10.653 0.3967 -1.4296 -0.2066 + 5518TIP3 OH271176 0.585 3.497 13.472 0.7762 -0.6506 -0.1737 + 5518TIP3 H171177 0.631 3.426 13.517 -0.0247 -1.2862 -0.3293 + 5518TIP3 H271178 0.496 3.495 13.508 0.7080 0.2074 -0.2609 + 5519TIP3 OH271179 0.212 11.355 13.274 -0.2040 -0.3495 -0.0120 + 5519TIP3 H171180 0.293 11.344 13.224 0.1798 0.8514 0.3065 + 5519TIP3 H271181 0.201 11.272 13.319 -0.4478 -1.3935 -1.8888 + 5520TIP3 OH271182 8.966 5.644 9.820 0.6453 -0.4393 -0.0773 + 5520TIP3 H171183 9.053 5.625 9.786 0.2016 0.0644 -1.5790 + 5520TIP3 H271184 8.907 5.622 9.748 -0.3290 0.8540 0.2886 + 5521TIP3 OH271185 7.136 2.819 12.966 1.1774 -0.1554 -0.0844 + 5521TIP3 H171186 7.228 2.844 12.969 0.7530 1.4600 0.6154 + 5521TIP3 H271187 7.102 2.841 13.052 0.0460 -0.3811 -0.4484 + 5522TIP3 OH271188 7.266 11.310 10.285 0.0248 -0.6653 0.2453 + 5522TIP3 H171189 7.307 11.303 10.198 -2.4101 -0.4976 -1.0182 + 5522TIP3 H271190 7.290 11.229 10.330 3.1808 0.2085 0.3530 + 5523TIP3 OH271191 11.398 6.676 10.478 0.3615 -0.0621 -0.3640 + 5523TIP3 H171192 11.401 6.693 10.384 -2.0232 -1.7785 -0.8269 + 5523TIP3 H271193 11.323 6.727 10.509 0.5104 -0.3102 0.4234 + 5524TIP3 OH271194 10.518 2.142 8.738 -0.2665 -0.2739 -0.2261 + 5524TIP3 H171195 10.433 2.101 8.725 -0.5831 0.0218 0.8209 + 5524TIP3 H271196 10.577 2.095 8.679 -1.1287 -0.5435 -0.8963 + 5525TIP3 OH271197 10.789 11.450 11.283 -0.0870 -0.4853 0.3631 + 5525TIP3 H171198 10.748 11.534 11.261 -0.2591 -0.4784 0.6979 + 5525TIP3 H271199 10.859 11.439 11.218 -1.2591 -0.9823 -0.8532 + 5526TIP3 OH271200 2.639 8.221 8.053 -0.2769 -0.1279 0.4515 + 5526TIP3 H171201 2.561 8.271 8.030 0.2361 0.6004 0.2648 + 5526TIP3 H271202 2.702 8.242 7.984 0.3389 -0.1063 1.0105 + 5527TIP3 OH271203 3.234 4.426 8.322 -0.6094 0.4275 0.2899 + 5527TIP3 H171204 3.272 4.456 8.404 0.4368 0.7990 -0.3110 + 5527TIP3 H271205 3.235 4.503 8.265 -1.0164 0.0947 -0.1829 + 5528TIP3 OH271206 11.558 10.592 8.808 -0.1914 -0.7495 -0.6364 + 5528TIP3 H171207 11.482 10.592 8.751 0.8762 -0.5954 -2.1225 + 5528TIP3 H271208 11.528 10.634 8.889 -1.8829 -1.4446 -0.8648 + 5529TIP3 OH271209 10.864 9.914 8.490 -0.4438 -0.3518 0.0987 + 5529TIP3 H171210 10.948 9.941 8.526 0.1477 -0.6751 -0.9889 + 5529TIP3 H271211 10.799 9.957 8.546 0.3820 -1.4430 2.0031 + 5530TIP3 OH271212 4.395 8.727 10.709 0.2224 -0.5375 0.4603 + 5530TIP3 H171213 4.353 8.645 10.736 -0.6108 -0.3104 -0.0772 + 5530TIP3 H271214 4.443 8.757 10.786 -0.8481 -0.6719 1.2086 + 5531TIP3 OH271215 10.459 4.970 8.441 -0.6805 0.1657 0.2527 + 5531TIP3 H171216 10.483 4.906 8.375 -1.4778 -0.5033 0.5864 + 5531TIP3 H271217 10.538 4.984 8.492 0.0109 0.8647 -0.9591 + 5532TIP3 OH271218 0.763 6.478 14.681 0.0255 0.0717 0.3606 + 5532TIP3 H171219 0.712 6.554 14.654 -0.9079 -0.9124 -0.7986 + 5532TIP3 H271220 0.746 6.468 14.774 -0.8075 0.5696 0.2673 + 5533TIP3 OH271221 10.155 7.854 9.537 -0.1109 -0.0439 -0.4489 + 5533TIP3 H171222 10.206 7.851 9.456 -0.6385 0.0350 -0.7890 + 5533TIP3 H271223 10.135 7.763 9.556 1.0567 -0.1726 0.2761 + 5534TIP3 OH271224 7.710 2.194 8.334 -0.4157 0.1521 -0.5327 + 5534TIP3 H171225 7.743 2.216 8.421 -0.3716 -0.4760 -0.3853 + 5534TIP3 H271226 7.699 2.278 8.290 0.1246 0.4391 -0.1248 + 5535TIP3 OH271227 3.318 9.702 10.233 0.1873 -0.3565 0.4160 + 5535TIP3 H171228 3.228 9.682 10.258 0.1274 -1.1007 -0.3125 + 5535TIP3 H271229 3.329 9.659 10.148 1.5673 -1.2258 0.9908 + 5536TIP3 OH271230 0.042 8.263 8.397 -0.4013 0.0825 -0.0946 + 5536TIP3 H171231 0.101 8.293 8.465 -1.3587 -1.4612 1.4961 + 5536TIP3 H271232 -0.046 8.271 8.435 -1.1050 0.6522 -1.7398 + 5537TIP3 OH271233 0.364 5.213 13.523 -0.0867 0.0428 -0.0024 + 5537TIP3 H171234 0.414 5.256 13.453 -0.4911 1.2325 0.4203 + 5537TIP3 H271235 0.289 5.174 13.477 -0.1556 0.4970 -0.2847 + 5538TIP3 OH271236 11.444 7.512 11.616 -1.0150 -0.2496 0.3549 + 5538TIP3 H171237 11.476 7.489 11.703 1.2924 0.3178 -0.2778 + 5538TIP3 H271238 11.472 7.603 11.602 -0.0809 -0.7599 -1.4906 + 5539TIP3 OH271239 1.144 9.158 13.289 0.2641 -0.8648 0.2440 + 5539TIP3 H171240 1.132 9.249 13.263 0.5087 -0.8428 0.2002 + 5539TIP3 H271241 1.228 9.133 13.249 0.4810 -0.9355 0.7323 + 5540TIP3 OH271242 4.253 2.234 13.732 0.1328 -0.0170 0.6025 + 5540TIP3 H171243 4.316 2.250 13.662 -1.9913 -0.3925 -1.4903 + 5540TIP3 H271244 4.297 2.171 13.790 1.7676 -0.0686 -0.6329 + 5541TIP3 OH271245 0.617 1.780 13.830 0.1503 0.3491 -0.0420 + 5541TIP3 H171246 0.570 1.731 13.763 -1.5416 0.7409 0.8228 + 5541TIP3 H271247 0.700 1.805 13.788 -0.5280 -0.0856 -1.7004 + 5542TIP3 OH271248 0.198 2.201 13.850 0.6595 -0.3466 0.0848 + 5542TIP3 H171249 0.203 2.264 13.922 2.5783 -2.0527 1.6015 + 5542TIP3 H271250 0.148 2.128 13.886 -0.6084 -0.1795 -1.2656 + 5543TIP3 OH271251 10.009 7.384 10.729 -0.5502 -0.0740 -0.3928 + 5543TIP3 H171252 10.016 7.479 10.724 0.3731 -0.1259 -0.2499 + 5543TIP3 H271253 10.051 7.361 10.812 0.7892 -0.7311 -1.2198 + 5544TIP3 OH271254 3.560 4.862 14.351 0.3194 -0.1900 0.2907 + 5544TIP3 H171255 3.604 4.931 14.401 1.1107 -0.7357 0.3746 + 5544TIP3 H271256 3.494 4.908 14.300 0.0162 0.4820 1.2488 + 5545TIP3 OH271257 5.515 1.621 9.096 -0.2198 0.1461 -0.2518 + 5545TIP3 H171258 5.543 1.601 9.007 0.8605 -0.1826 0.1483 + 5545TIP3 H271259 5.433 1.669 9.085 -0.7288 -0.9499 -1.3651 + 5546TIP3 OH271260 1.273 1.419 15.310 0.3568 -0.2218 0.0970 + 5546TIP3 H171261 1.357 1.456 15.340 0.1323 -0.0791 0.5630 + 5546TIP3 H271262 1.222 1.495 15.283 0.3155 -0.2935 -0.0255 + 5547TIP3 OH271263 1.643 5.522 8.554 -0.4846 0.0516 -0.4143 + 5547TIP3 H171264 1.591 5.565 8.622 -2.8414 -1.1006 -1.3484 + 5547TIP3 H271265 1.637 5.429 8.576 0.7028 -0.1534 -0.9126 + 5548TIP3 OH271266 10.462 9.932 7.393 0.3751 0.0960 -0.3161 + 5548TIP3 H171267 10.495 9.988 7.322 0.2140 -0.9102 -1.2152 + 5548TIP3 H271268 10.541 9.890 7.428 0.4183 0.3329 -0.1271 + 5549TIP3 OH271269 7.282 4.372 12.637 -0.1760 0.0665 -0.1767 + 5549TIP3 H171270 7.363 4.322 12.642 -0.4217 -0.5848 -1.8786 + 5549TIP3 H271271 7.215 4.313 12.671 -0.1066 0.1978 0.1959 + 5550TIP3 OH271272 1.719 9.195 11.617 0.9344 -0.2988 -0.4586 + 5550TIP3 H171273 1.783 9.266 11.614 0.0269 0.5096 -0.9282 + 5550TIP3 H271274 1.648 9.223 11.560 0.5299 -1.5626 -0.6146 + 5551TIP3 OH271275 10.199 2.640 10.837 -0.8099 -0.7389 -0.9263 + 5551TIP3 H171276 10.204 2.631 10.933 -0.7577 -1.2035 -0.9706 + 5551TIP3 H271277 10.107 2.656 10.819 -0.5396 1.5034 -0.6296 + 5552TIP3 OH271278 11.179 7.831 9.060 0.4154 0.2034 -0.7607 + 5552TIP3 H171279 11.088 7.806 9.046 0.8193 -1.0718 -1.2635 + 5552TIP3 H271280 11.176 7.926 9.072 -1.1128 0.0572 0.4182 + 5553TIP3 OH271281 0.270 1.576 12.065 -0.0061 0.0297 -0.2460 + 5553TIP3 H171282 0.311 1.633 12.001 2.6892 -1.0748 0.3716 + 5553TIP3 H271283 0.266 1.628 12.145 0.9441 -0.0809 -0.1143 + 5554TIP3 OH271284 10.226 11.188 11.029 0.1750 0.0205 -0.0159 + 5554TIP3 H171285 10.154 11.236 11.070 1.1098 1.6722 -0.2281 + 5554TIP3 H271286 10.252 11.241 10.954 1.7865 -0.3848 0.2079 + 5555TIP3 OH271287 10.489 10.327 8.827 0.5182 0.4595 0.2790 + 5555TIP3 H171288 10.473 10.319 8.922 -0.5719 2.1366 0.2810 + 5555TIP3 H271289 10.582 10.346 8.820 0.6019 0.3571 1.0195 + 5556TIP3 OH271290 10.024 4.178 9.039 0.7447 0.4280 -0.5592 + 5556TIP3 H171291 10.074 4.123 8.979 -0.1087 0.7413 -1.5908 + 5556TIP3 H271292 10.056 4.267 9.022 1.6904 0.3477 0.6704 + 5557TIP3 OH271293 7.200 7.363 9.045 -0.0583 0.2016 -0.1643 + 5557TIP3 H171294 7.216 7.401 8.958 -0.9881 0.0076 -0.4331 + 5557TIP3 H271295 7.185 7.438 9.102 2.3563 0.4365 0.2560 + 5558TIP3 OH271296 5.737 3.914 14.214 -0.5822 -0.1191 -0.0418 + 5558TIP3 H171297 5.756 4.003 14.186 1.4294 -0.2895 0.5924 + 5558TIP3 H271298 5.666 3.885 14.157 -0.2843 1.3777 -1.2349 + 5559TIP3 OH271299 6.597 11.281 13.539 0.0911 0.4286 0.1408 + 5559TIP3 H171300 6.564 11.226 13.610 0.9254 0.1241 0.3003 + 5559TIP3 H271301 6.553 11.365 13.551 0.1837 0.3603 0.9928 + 5560TIP3 OH271302 1.321 3.705 8.623 -0.0983 0.0242 0.3213 + 5560TIP3 H171303 1.350 3.722 8.713 -1.9601 1.0973 0.7771 + 5560TIP3 H271304 1.245 3.647 8.634 -0.8619 0.8501 -0.4905 + 5561TIP3 OH271305 5.353 11.288 11.512 0.2341 0.2618 -0.3157 + 5561TIP3 H171306 5.381 11.298 11.603 -0.1964 0.2576 -0.1801 + 5561TIP3 H271307 5.295 11.363 11.497 -0.1208 -0.0288 -0.4175 + 5562TIP3 OH271308 7.590 9.209 10.617 -0.4142 0.1035 -0.2825 + 5562TIP3 H171309 7.533 9.162 10.555 1.0079 -0.2748 -1.3741 + 5562TIP3 H271310 7.532 9.235 10.688 -1.6042 -1.8339 -0.4681 + 5563TIP3 OH271311 5.212 5.004 9.346 -0.1532 -0.1626 -0.0521 + 5563TIP3 H171312 5.154 5.076 9.373 -0.0821 0.3902 -1.2713 + 5563TIP3 H271313 5.285 5.007 9.407 -1.0541 -0.4052 1.0625 + 5564TIP3 OH271314 4.319 0.604 12.900 0.1754 0.2890 0.1240 + 5564TIP3 H171315 4.365 0.560 12.971 0.1972 0.0967 -0.0079 + 5564TIP3 H271316 4.289 0.687 12.938 -0.2376 -0.0290 0.4964 + 5565TIP3 OH271317 4.022 11.225 11.381 -0.1085 -0.2370 -0.4614 + 5565TIP3 H171318 3.927 11.232 11.371 -0.0446 -0.7567 -1.5224 + 5565TIP3 H271319 4.037 11.133 11.403 0.1345 -0.0887 0.0131 + 5566TIP3 OH271320 8.938 10.067 9.946 0.1411 0.3892 0.7403 + 5566TIP3 H171321 8.888 10.085 9.866 -1.6592 0.2800 1.7894 + 5566TIP3 H271322 9.027 10.094 9.925 -0.5578 1.6107 -0.8762 + 5567TIP3 OH271323 5.862 8.403 12.442 0.2175 -0.4836 -0.3621 + 5567TIP3 H171324 5.867 8.310 12.464 0.3401 -0.3327 0.2642 + 5567TIP3 H271325 5.774 8.413 12.405 0.2614 -0.8777 -0.5862 + 5568TIP3 OH271326 8.154 3.749 11.922 0.2497 0.4321 -0.0731 + 5568TIP3 H171327 8.076 3.801 11.943 -0.4318 -0.2290 -0.9185 + 5568TIP3 H271328 8.226 3.795 11.966 -1.0312 -0.8957 3.8617 + 5569TIP3 OH271329 2.354 11.402 11.551 0.0855 0.1709 -0.1553 + 5569TIP3 H171330 2.275 11.453 11.570 0.7130 0.5962 1.4362 + 5569TIP3 H271331 2.411 11.417 11.626 1.1761 -1.1547 -0.6811 + 5570TIP3 OH271332 0.794 0.832 12.981 0.1826 0.1244 -0.1197 + 5570TIP3 H171333 0.761 0.794 12.900 -1.1546 -1.6835 1.1774 + 5570TIP3 H271334 0.728 0.897 13.006 0.3953 0.4042 -0.2847 + 5571TIP3 OH271335 0.839 2.120 10.499 0.6519 -0.4891 -0.2349 + 5571TIP3 H171336 0.900 2.119 10.426 -1.6989 -2.2431 -2.3739 + 5571TIP3 H271337 0.786 2.041 10.487 -1.6162 0.5685 1.8142 + 5572TIP3 OH271338 3.067 1.332 8.095 -0.1878 -0.2455 0.5934 + 5572TIP3 H171339 3.153 1.366 8.118 -0.2223 0.6407 -0.5336 + 5572TIP3 H271340 3.035 1.390 8.026 -1.1327 -1.3483 0.0639 + 5573TIP3 OH271341 8.052 1.327 8.061 0.3203 -0.0482 -0.4142 + 5573TIP3 H171342 8.129 1.279 8.031 -1.1324 -1.4370 -2.1772 + 5573TIP3 H271343 8.067 1.417 8.035 2.0717 0.0745 0.8331 + 5574TIP3 OH271344 2.102 3.992 8.514 0.3322 0.1070 -0.0236 + 5574TIP3 H171345 2.071 3.917 8.565 -0.2948 0.2302 -0.2186 + 5574TIP3 H271346 2.036 4.060 8.527 -0.4188 -0.2174 -1.8244 + 5575TIP3 OH271347 2.227 6.363 8.352 -0.7672 -0.0394 -0.1513 + 5575TIP3 H171348 2.222 6.388 8.260 -1.0168 0.5068 0.0131 + 5575TIP3 H271349 2.304 6.410 8.385 0.0129 -1.1174 -0.3488 + 5576TIP3 OH271350 1.999 5.825 10.684 -0.6558 -0.1921 0.9447 + 5576TIP3 H171351 2.050 5.745 10.694 0.2697 0.1273 -0.8937 + 5576TIP3 H271352 2.054 5.883 10.632 -2.3669 0.6395 -0.0331 + 5577TIP3 OH271353 10.295 0.263 8.464 -0.5302 0.1867 -0.0072 + 5577TIP3 H171354 10.287 0.283 8.371 -0.1089 0.3769 -0.0029 + 5577TIP3 H271355 10.252 0.337 8.508 -3.0562 -1.1050 -0.0884 + 5578TIP3 OH271356 10.394 9.060 11.153 -0.1076 0.0015 -0.1545 + 5578TIP3 H171357 10.301 9.080 11.164 -0.3691 -0.9878 -0.4602 + 5578TIP3 H271358 10.397 8.964 11.148 0.9362 0.0217 -0.0680 + 5579TIP3 OH271359 1.515 4.993 12.305 -0.0113 -0.1805 0.2013 + 5579TIP3 H171360 1.528 5.006 12.399 0.2657 -0.7642 0.2552 + 5579TIP3 H271361 1.604 4.988 12.269 -0.1151 0.0134 -0.0840 + 5580TIP3 OH271362 2.557 8.806 11.377 0.6135 -0.6508 -0.3631 + 5580TIP3 H171363 2.561 8.815 11.472 -1.6853 0.5837 -0.3050 + 5580TIP3 H271364 2.642 8.837 11.346 0.6063 1.0912 1.2070 + 5581TIP3 OH271365 0.125 4.019 8.535 0.0456 -0.1116 -0.1458 + 5581TIP3 H171366 0.081 3.960 8.474 0.3131 0.7575 -1.2079 + 5581TIP3 H271367 0.196 3.967 8.572 -1.3804 -1.3014 1.0406 + 5582TIP3 OH271368 3.672 5.104 8.442 0.0610 0.6422 -0.5129 + 5582TIP3 H171369 3.722 5.084 8.362 0.5733 -1.6211 0.2741 + 5582TIP3 H271370 3.725 5.066 8.512 -2.3500 -1.2158 0.4430 + 5583TIP3 OH271371 2.383 11.383 10.426 -0.4814 -0.3076 -0.3145 + 5583TIP3 H171372 2.365 11.292 10.446 -3.5886 -0.2888 -2.4121 + 5583TIP3 H271373 2.442 11.381 10.351 0.1244 -0.5390 0.1599 + 5584TIP3 OH271374 3.001 5.951 12.367 -0.2910 -0.0519 -0.3987 + 5584TIP3 H171375 3.057 5.969 12.292 -0.8658 0.8172 -0.6365 + 5584TIP3 H271376 2.926 6.010 12.356 0.1538 0.9475 1.4638 + 5585TIP3 OH271377 5.123 9.321 12.398 -0.4807 -0.3820 0.7117 + 5585TIP3 H171378 5.188 9.322 12.328 -1.7902 -0.8083 -0.5485 + 5585TIP3 H271379 5.131 9.407 12.439 0.5110 -0.2368 0.2427 + 5586TIP3 OH271380 11.040 10.363 10.690 0.0633 -0.0502 0.0303 + 5586TIP3 H171381 11.039 10.272 10.659 0.1618 -0.4317 1.1027 + 5586TIP3 H271382 11.097 10.408 10.628 0.9282 -0.9729 0.1207 + 5587TIP3 OH271383 1.951 11.333 7.374 0.3706 0.1713 0.4887 + 5587TIP3 H171384 1.859 11.310 7.358 -0.0707 1.8703 0.3828 + 5587TIP3 H271385 1.991 11.252 7.405 -0.3728 -1.5171 -2.5753 + 5588TIP3 OH271386 2.253 9.144 8.917 0.0718 -0.3474 0.0459 + 5588TIP3 H171387 2.307 9.066 8.929 0.8333 0.4092 2.0726 + 5588TIP3 H271388 2.315 9.214 8.899 -0.5086 0.0019 -0.6266 + 5589TIP3 OH271389 4.858 9.829 14.334 0.1534 0.2912 0.4367 + 5589TIP3 H171390 4.824 9.910 14.373 -0.3564 0.5076 -0.4323 + 5589TIP3 H271391 4.785 9.796 14.282 0.3653 -0.7246 0.7678 + 5590TIP3 OH271392 0.636 5.758 11.480 -0.0837 -0.0871 0.2858 + 5590TIP3 H171393 0.576 5.804 11.421 0.2337 0.1315 0.1339 + 5590TIP3 H271394 0.663 5.681 11.431 0.5909 0.3639 -0.0685 + 5591TIP3 OH271395 6.363 2.682 11.732 -0.0894 0.0496 0.8957 + 5591TIP3 H171396 6.446 2.688 11.780 0.6258 0.1754 -0.3074 + 5591TIP3 H271397 6.328 2.771 11.735 -0.6717 -0.2052 2.2163 + 5592TIP3 OH271398 0.959 10.567 9.323 -0.3388 -0.2904 -0.0778 + 5592TIP3 H171399 0.878 10.608 9.293 0.4208 1.5046 0.1927 + 5592TIP3 H271400 0.964 10.485 9.273 -0.9247 0.8737 -2.1774 + 5593TIP3 OH271401 3.317 3.949 14.838 0.2223 -0.6045 -0.3238 + 5593TIP3 H171402 3.374 4.026 14.827 0.2111 -0.4451 0.6765 + 5593TIP3 H271403 3.265 3.948 14.758 1.6083 -0.7488 -1.2598 + 5594TIP3 OH271404 9.518 2.719 8.265 -0.4398 0.1926 -0.2991 + 5594TIP3 H171405 9.544 2.634 8.229 -2.8940 -0.0001 -1.8596 + 5594TIP3 H271406 9.518 2.705 8.360 -0.4844 -1.4601 -0.5046 + 5595TIP3 OH271407 9.011 4.425 13.309 -0.1229 0.2988 0.0552 + 5595TIP3 H171408 8.927 4.379 13.317 0.1299 0.0000 1.0890 + 5595TIP3 H271409 8.987 4.518 13.302 -0.6995 0.0414 -3.1188 + 5596TIP3 OH271410 9.669 4.179 10.473 0.1478 0.1023 -0.0534 + 5596TIP3 H171411 9.588 4.173 10.422 0.2086 1.3386 -0.3376 + 5596TIP3 H271412 9.689 4.089 10.498 -0.6249 -0.3639 -1.0610 + 5597TIP3 OH271413 6.093 0.526 13.744 0.3998 -0.0856 -1.1886 + 5597TIP3 H171414 6.057 0.566 13.665 0.9241 0.9892 -0.8966 + 5597TIP3 H271415 6.182 0.500 13.719 0.3525 -0.3038 -1.1299 + 5598TIP3 OH271416 3.008 8.721 11.013 -0.6990 0.3200 0.5040 + 5598TIP3 H171417 3.022 8.813 11.036 -0.8825 0.8807 -1.4652 + 5598TIP3 H271418 3.059 8.708 10.934 -0.7812 -1.2567 0.6780 + 5599TIP3 OH271419 0.276 3.075 12.943 -0.5757 -0.7220 -0.0481 + 5599TIP3 H171420 0.311 3.103 12.858 0.4706 -0.9945 0.2746 + 5599TIP3 H271421 0.328 2.998 12.966 -0.2314 -0.1362 1.2417 + 5600TIP3 OH271422 10.229 10.327 8.713 0.2653 0.4325 -0.5276 + 5600TIP3 H171423 10.322 10.327 8.738 -0.3454 1.0758 1.9919 + 5600TIP3 H271424 10.187 10.269 8.776 -1.3131 1.6005 -0.4395 + 5601TIP3 OH271425 6.456 9.017 8.832 -0.0466 -0.1136 0.4024 + 5601TIP3 H171426 6.425 8.979 8.750 -0.3774 0.4439 0.2636 + 5601TIP3 H271427 6.407 8.970 8.899 -0.9847 0.5288 0.1975 + 5602TIP3 OH271428 2.563 4.293 10.739 0.3090 -0.0616 -0.2704 + 5602TIP3 H171429 2.580 4.385 10.761 -1.2562 -0.1001 1.3959 + 5602TIP3 H271430 2.532 4.255 10.821 -0.2459 -1.7844 -1.2385 + 5603TIP3 OH271431 6.493 8.634 13.087 0.4825 0.5718 -0.1722 + 5603TIP3 H171432 6.422 8.695 13.065 0.1594 -0.5427 -2.6336 + 5603TIP3 H271433 6.553 8.641 13.013 0.2565 -2.2796 -0.7346 + 5604TIP3 OH271434 1.085 9.386 7.559 -0.9251 -0.5493 0.3940 + 5604TIP3 H171435 1.114 9.477 7.548 -0.7652 -0.7416 -0.9205 + 5604TIP3 H271436 1.012 9.392 7.620 -0.2315 0.3285 1.1791 + 5605TIP3 OH271437 10.218 9.439 11.718 -0.0522 -0.0603 0.3163 + 5605TIP3 H171438 10.233 9.481 11.802 0.3968 -0.3297 0.3774 + 5605TIP3 H271439 10.137 9.478 11.685 0.2423 0.6925 0.4625 + 5606TIP3 OH271440 3.012 8.328 11.350 0.2182 -0.3097 0.4980 + 5606TIP3 H171441 3.054 8.407 11.316 1.2419 -0.2241 1.8856 + 5606TIP3 H271442 2.998 8.273 11.273 -0.4673 1.1831 -0.4937 + 5607TIP3 OH271443 0.317 7.443 11.158 -0.1727 -0.6746 -0.0963 + 5607TIP3 H171444 0.411 7.455 11.140 -0.2725 0.3054 -0.0168 + 5607TIP3 H271445 0.277 7.437 11.071 -0.2220 0.5244 -0.1731 + 5608TIP3 OH271446 9.127 4.684 8.588 -0.4012 0.5811 0.1543 + 5608TIP3 H171447 9.078 4.672 8.669 0.8336 -0.3725 0.7909 + 5608TIP3 H271448 9.194 4.615 8.590 -0.4328 0.4409 -1.7456 + 5609TIP3 OH271449 9.119 4.971 12.465 -0.0703 0.4321 0.0402 + 5609TIP3 H171450 9.086 5.023 12.539 -0.5413 -0.3690 0.4111 + 5609TIP3 H271451 9.186 5.026 12.425 -1.5758 1.9670 -0.5019 + 5610TIP3 OH271452 3.038 5.912 9.337 0.0725 0.0831 0.6348 + 5610TIP3 H171453 3.049 5.831 9.386 -0.1851 -0.8241 -0.7381 + 5610TIP3 H271454 3.101 5.972 9.375 -0.7206 -0.2703 2.6359 + 5611TIP3 OH271455 5.921 6.389 13.691 0.7735 0.0691 0.3971 + 5611TIP3 H171456 5.887 6.478 13.697 0.4880 -0.1528 3.4659 + 5611TIP3 H271457 5.940 6.377 13.597 1.0955 3.4216 -0.0924 + 5612TIP3 OH271458 4.071 7.519 14.757 -0.0070 -0.0557 0.5056 + 5612TIP3 H171459 4.165 7.529 14.745 0.3270 -4.2473 -2.4067 + 5612TIP3 H271460 4.062 7.462 14.833 -0.0009 -1.2132 -0.3355 + 5613TIP3 OH271461 5.455 2.451 11.102 -0.0671 0.0617 0.1106 + 5613TIP3 H171462 5.532 2.492 11.143 0.1316 -0.2456 0.0505 + 5613TIP3 H271463 5.397 2.524 11.083 -0.4207 0.1549 1.4579 + 5614TIP3 OH271464 1.221 8.605 11.892 -0.2587 0.9746 -0.5120 + 5614TIP3 H171465 1.131 8.603 11.861 -0.1711 0.9585 -0.7631 + 5614TIP3 H271466 1.243 8.699 11.898 -0.2288 0.9750 -0.6300 + 5615TIP3 OH271467 11.423 3.057 9.565 0.2276 -0.1133 -0.3407 + 5615TIP3 H171468 11.373 3.043 9.485 -0.1399 0.3034 -0.1911 + 5615TIP3 H271469 11.515 3.050 9.538 0.1310 0.8623 -0.9701 + 5616TIP3 OH271470 9.557 3.454 8.501 -0.6562 -0.7132 -0.0758 + 5616TIP3 H171471 9.514 3.374 8.531 -0.3144 -1.2620 -1.0088 + 5616TIP3 H271472 9.634 3.423 8.453 0.9949 0.2322 1.8000 + 5617TIP3 OH271473 5.209 10.258 13.337 -0.5179 -0.2468 0.5852 + 5617TIP3 H171474 5.164 10.175 13.318 1.6597 -1.2660 -0.4116 + 5617TIP3 H271475 5.180 10.317 13.268 -0.9508 -0.6137 0.4434 + 5618TIP3 OH271476 4.710 9.116 9.144 0.1766 0.3102 0.2697 + 5618TIP3 H171477 4.681 9.027 9.164 1.3024 0.1191 1.1562 + 5618TIP3 H271478 4.732 9.115 9.051 0.1596 -0.3328 0.2740 + 5619TIP3 OH271479 1.068 8.600 9.772 0.3607 0.1278 0.9233 + 5619TIP3 H171480 1.155 8.636 9.752 0.1850 0.2962 0.4506 + 5619TIP3 H271481 1.059 8.525 9.713 -1.2274 2.1687 -1.6287 + 5620TIP3 OH271482 2.774 4.969 14.079 -0.3075 -0.2247 0.4192 + 5620TIP3 H171483 2.854 5.019 14.061 -1.5272 1.6109 -0.1172 + 5620TIP3 H271484 2.753 4.927 13.996 -0.2628 -0.1867 0.3881 + 5621TIP3 OH271485 8.810 10.413 8.246 -0.2956 0.1894 0.2039 + 5621TIP3 H171486 8.881 10.456 8.198 0.6457 -0.6575 0.7812 + 5621TIP3 H271487 8.734 10.418 8.188 -0.0530 2.0076 -0.0246 + 5622TIP3 OH271488 10.953 5.748 8.372 0.0898 0.4378 -0.8685 + 5622TIP3 H171489 10.913 5.794 8.445 1.2350 -1.0701 0.8069 + 5622TIP3 H271490 10.898 5.670 8.360 1.6209 -0.9802 0.6052 + 5623TIP3 OH271491 4.897 2.261 8.109 0.2544 -0.8062 0.2315 + 5623TIP3 H171492 4.987 2.237 8.089 0.3681 0.1374 -0.4237 + 5623TIP3 H271493 4.894 2.265 8.205 1.2551 0.4003 0.2409 + 5624TIP3 OH271494 2.387 9.588 7.421 0.5527 0.0547 0.3698 + 5624TIP3 H171495 2.404 9.682 7.424 -0.4880 0.2409 1.5760 + 5624TIP3 H271496 2.302 9.578 7.465 0.1364 -1.3379 -0.6704 + 5625TIP3 OH271497 10.468 5.470 13.346 -0.1551 0.0423 -0.4964 + 5625TIP3 H171498 10.450 5.448 13.255 -0.6808 0.2658 -0.4505 + 5625TIP3 H271499 10.563 5.459 13.355 0.2503 2.0026 -1.6332 + 5626TIP3 OH271500 3.004 1.918 9.161 0.6144 0.2592 -0.0795 + 5626TIP3 H171501 3.086 1.886 9.124 0.8927 1.8636 -0.9338 + 5626TIP3 H271502 3.029 1.962 9.242 0.2398 -1.5069 1.0602 + 5627TIP3 OH271503 5.326 9.930 13.643 0.3265 -0.0236 0.3792 + 5627TIP3 H171504 5.340 10.021 13.617 -0.3794 -0.0148 0.0135 + 5627TIP3 H271505 5.348 9.928 13.736 -0.7699 0.7868 0.6762 + 5628TIP3 OH271506 2.277 2.772 7.682 -0.0526 -0.0569 0.0628 + 5628TIP3 H171507 2.237 2.690 7.651 -2.3632 0.2548 1.8947 + 5628TIP3 H271508 2.281 2.827 7.604 0.4057 -1.4586 -0.9579 + 5629TIP3 OH271509 1.572 6.290 8.822 0.0496 -0.0998 -0.1256 + 5629TIP3 H171510 1.489 6.330 8.793 -0.2910 -0.6920 0.0277 + 5629TIP3 H271511 1.640 6.346 8.782 -0.4167 0.0648 -0.7106 + 5630TIP3 OH271512 0.768 7.667 11.616 0.4647 0.1710 0.4226 + 5630TIP3 H171513 0.847 7.719 11.629 -0.1417 0.8522 1.5392 + 5630TIP3 H271514 0.774 7.598 11.682 0.9633 -0.8520 -0.6473 + 5631TIP3 OH271515 8.245 11.181 8.770 0.2143 -0.0946 -0.5734 + 5631TIP3 H171516 8.320 11.170 8.829 1.9283 2.2147 -2.1395 + 5631TIP3 H271517 8.174 11.208 8.828 0.6359 -1.9676 0.9136 + 5632TIP3 OH271518 0.758 3.883 10.908 -0.1286 -0.0536 -0.1337 + 5632TIP3 H171519 0.722 3.818 10.847 -0.4285 1.4175 -1.5977 + 5632TIP3 H271520 0.769 3.835 10.990 0.9924 -2.3169 -1.5111 + 5633TIP3 OH271521 0.633 11.051 13.952 0.0303 -0.4409 0.3830 + 5633TIP3 H171522 0.670 11.132 13.987 -0.5323 1.4354 -2.9988 + 5633TIP3 H271523 0.543 11.074 13.928 0.8081 -0.9066 -3.7155 + 5634TIP3 OH271524 9.822 9.350 12.177 0.1512 0.3503 0.6682 + 5634TIP3 H171525 9.778 9.339 12.092 0.7360 0.0418 0.3995 + 5634TIP3 H271526 9.869 9.268 12.191 0.9050 0.7963 0.7922 + 5635TIP3 OH271527 1.989 8.442 13.829 0.2740 -0.6053 0.2447 + 5635TIP3 H171528 2.027 8.410 13.747 0.7945 -0.8437 0.5747 + 5635TIP3 H271529 1.935 8.517 13.803 -0.0938 -1.0829 -0.3980 + 5636TIP3 OH271530 8.458 10.794 12.599 -0.1979 0.1506 -0.0393 + 5636TIP3 H171531 8.512 10.870 12.580 0.2689 -0.0442 0.4898 + 5636TIP3 H271532 8.501 10.752 12.673 -1.7951 0.7427 1.2893 + 5637TIP3 OH271533 8.333 5.131 12.655 -0.5727 0.1387 0.1745 + 5637TIP3 H171534 8.256 5.168 12.612 0.0932 3.0111 1.2302 + 5637TIP3 H271535 8.346 5.185 12.732 3.5701 1.1016 -0.9298 + 5638TIP3 OH271536 1.499 5.622 13.198 -0.0728 -0.0525 0.1680 + 5638TIP3 H171537 1.435 5.586 13.136 -1.5374 -0.5816 1.9094 + 5638TIP3 H271538 1.491 5.567 13.276 0.9914 1.1977 1.2105 + 5639TIP3 OH271539 2.386 1.494 8.827 0.1327 0.2431 -0.4220 + 5639TIP3 H171540 2.382 1.535 8.741 0.9840 -0.6976 -0.9287 + 5639TIP3 H271541 2.466 1.441 8.825 0.7118 0.9651 1.2945 + 5640TIP3 OH271542 4.066 6.537 9.521 0.0977 -0.4228 -0.6416 + 5640TIP3 H171543 4.091 6.479 9.592 0.0270 0.9425 0.5359 + 5640TIP3 H271544 4.148 6.576 9.491 -0.0808 0.6127 0.1579 + 5641TIP3 OH271545 4.395 8.797 8.879 0.8018 0.3893 -0.9127 + 5641TIP3 H171546 4.336 8.795 8.954 1.5325 -0.3064 -0.3434 + 5641TIP3 H271547 4.365 8.725 8.823 -0.6548 1.7851 -2.0407 + 5642TIP3 OH271548 1.294 9.102 10.319 -0.1842 0.2942 0.0352 + 5642TIP3 H171549 1.346 9.097 10.238 -0.0711 -0.8585 0.1521 + 5642TIP3 H271550 1.226 9.035 10.306 -0.2592 0.2164 0.8262 + 5643TIP3 OH271551 11.417 3.216 9.256 0.6735 -0.1383 0.1948 + 5643TIP3 H171552 11.388 3.125 9.256 0.8157 -0.1838 0.2231 + 5643TIP3 H271553 11.499 3.215 9.207 -0.0736 0.2151 -1.0996 + 5644TIP3 OH271554 0.976 0.252 13.658 -0.0124 0.1819 -0.2692 + 5644TIP3 H171555 1.047 0.299 13.615 -0.8937 1.1490 -0.7039 + 5644TIP3 H271556 0.919 0.321 13.693 -0.0532 -0.5713 1.2423 + 5645TIP3 OH271557 9.559 10.647 13.172 0.2597 0.5545 0.3817 + 5645TIP3 H171558 9.516 10.603 13.246 -0.9792 1.3774 0.1866 + 5645TIP3 H271559 9.535 10.594 13.096 0.7127 0.2623 0.4403 + 5646TIP3 OH271560 5.412 5.654 8.755 0.2485 0.2863 0.4168 + 5646TIP3 H171561 5.439 5.563 8.767 -2.4544 -0.7200 -0.5171 + 5646TIP3 H271562 5.345 5.668 8.821 -0.6741 0.9950 -0.6435 + 5647TIP3 OH271563 2.365 8.468 8.708 -0.3312 -0.2547 -0.2430 + 5647TIP3 H171564 2.432 8.505 8.650 0.3103 -1.8881 -0.5904 + 5647TIP3 H271565 2.283 8.479 8.661 -0.2811 1.3179 -0.0339 + 5648TIP3 OH271566 3.598 9.823 13.625 0.3934 0.4942 0.3644 + 5648TIP3 H171567 3.677 9.819 13.679 -0.2648 -0.3476 1.3050 + 5648TIP3 H271568 3.579 9.732 13.603 -1.1968 0.4896 1.5184 + 5649TIP3 OH271569 11.107 3.157 11.883 -0.3353 -0.2601 0.5889 + 5649TIP3 H171570 11.151 3.090 11.831 0.9073 1.7969 -1.2038 + 5649TIP3 H271571 11.021 3.166 11.841 0.2021 0.5179 -0.4115 + 5650TIP3 OH271572 1.090 9.268 10.909 -0.1814 0.0436 0.0652 + 5650TIP3 H171573 1.081 9.349 10.959 -0.7096 0.0107 0.0279 + 5650TIP3 H271574 1.089 9.295 10.818 1.5923 0.1886 0.0533 + 5651TIP3 OH271575 10.784 6.872 11.028 0.3902 0.6045 -0.1942 + 5651TIP3 H171576 10.797 6.853 11.121 0.7531 1.5920 -0.0306 + 5651TIP3 H271577 10.851 6.938 11.008 -0.9492 1.8646 -0.6589 + 5652TIP3 OH271578 4.019 4.475 13.679 0.3686 -0.3795 -0.3510 + 5652TIP3 H171579 4.018 4.460 13.773 0.2673 -0.9983 -0.4447 + 5652TIP3 H271580 4.026 4.387 13.641 -1.1399 -0.2658 -0.9569 + 5653TIP3 OH271581 10.597 5.226 13.595 -0.3890 0.0887 -1.0172 + 5653TIP3 H171582 10.532 5.189 13.535 -0.3040 -2.0314 0.0780 + 5653TIP3 H271583 10.550 5.296 13.640 -0.8790 0.7688 -2.5137 + 5654TIP3 OH271584 5.345 10.155 14.992 0.4820 -0.3881 0.3881 + 5654TIP3 H171585 5.378 10.138 15.080 -1.2969 1.4022 1.4840 + 5654TIP3 H271586 5.263 10.202 15.006 -0.0786 -0.4376 -2.2409 + 5655TIP3 OH271587 0.265 0.357 13.331 -0.7147 0.1737 0.7902 + 5655TIP3 H171588 0.297 0.331 13.418 1.1284 -0.9527 -0.1582 + 5655TIP3 H271589 0.337 0.408 13.294 -1.0235 -0.2972 -0.4948 + 5656TIP3 OH271590 5.279 10.049 8.807 -0.3366 -0.7865 0.4511 + 5656TIP3 H171591 5.357 10.032 8.753 -0.6550 -1.8025 0.2989 + 5656TIP3 H271592 5.250 10.136 8.779 0.7149 -0.4131 0.4760 + 5657TIP3 OH271593 5.372 11.180 7.564 0.7810 0.5995 -0.3222 + 5657TIP3 H171594 5.462 11.206 7.585 0.3062 -0.0836 2.9835 + 5657TIP3 H271595 5.372 11.173 7.468 4.1911 0.7425 -0.4728 + 5658TIP3 OH271596 5.947 7.029 10.699 0.3643 0.2787 0.2706 + 5658TIP3 H171597 5.901 7.109 10.676 1.9279 1.4647 1.1300 + 5658TIP3 H271598 5.997 7.006 10.620 1.4378 1.2665 0.6433 + 5659TIP3 OH271599 0.879 0.072 9.339 0.8579 0.7010 0.0244 + 5659TIP3 H171600 0.792 0.113 9.338 0.7098 0.4054 0.6140 + 5659TIP3 H271601 0.868 -0.009 9.290 0.7286 0.5192 0.3535 + 5660TIP3 OH271602 7.769 4.899 13.470 -0.0170 -0.4889 0.2539 + 5660TIP3 H171603 7.721 4.940 13.542 -1.0914 -1.4673 0.1365 + 5660TIP3 H271604 7.757 4.805 13.484 -3.1911 -0.8088 -2.9751 + 5661TIP3 OH271605 4.536 7.218 11.772 -0.0767 -0.0437 -0.0320 + 5661TIP3 H171606 4.474 7.166 11.721 0.2612 -1.2606 0.7422 + 5661TIP3 H271607 4.491 7.235 11.854 0.5294 -0.7890 0.4668 + 5662TIP3 OH271608 2.590 10.374 8.575 0.1598 0.0283 -0.0631 + 5662TIP3 H171609 2.637 10.312 8.632 -0.3621 -0.1532 0.1730 + 5662TIP3 H271610 2.553 10.438 8.636 1.8116 1.3711 -0.3861 + 5663TIP3 OH271611 3.534 11.145 7.465 -0.5578 0.4835 0.2247 + 5663TIP3 H171612 3.479 11.209 7.419 1.9093 1.4627 -1.6119 + 5663TIP3 H271613 3.622 11.180 7.457 0.4787 -1.3648 2.4097 + 5664TIP3 OH271614 4.353 5.248 12.256 -0.6518 -0.3389 0.3204 + 5664TIP3 H171615 4.411 5.235 12.332 -0.5649 -1.4411 0.0814 + 5664TIP3 H271616 4.297 5.171 12.256 -0.3241 -0.5946 -1.0124 + 5665TIP3 OH271617 8.328 3.032 14.756 -0.9489 -0.5393 -0.7034 + 5665TIP3 H171618 8.421 3.036 14.780 -1.2384 -0.6172 0.4711 + 5665TIP3 H271619 8.290 2.972 14.819 -1.9141 -0.0639 -0.8241 + 5666TIP3 OH271620 2.025 1.574 12.980 0.4007 -0.6602 -0.1284 + 5666TIP3 H171621 2.058 1.585 13.069 -0.3543 -2.4315 0.4122 + 5666TIP3 H271622 2.064 1.492 12.950 -0.3507 -0.7308 -0.9580 + 5667TIP3 OH271623 7.086 7.356 13.250 0.2256 0.0954 0.7272 + 5667TIP3 H171624 7.073 7.422 13.318 -0.2934 0.2619 0.4776 + 5667TIP3 H271625 7.144 7.397 13.187 0.6045 -0.0117 1.0005 + 5668TIP3 OH271626 7.589 4.433 13.618 0.5655 0.5758 0.3269 + 5668TIP3 H171627 7.592 4.354 13.564 1.4883 1.2142 -0.5855 + 5668TIP3 H271628 7.502 4.431 13.657 0.4921 -0.7814 0.1674 + 5669TIP3 OH271629 0.119 0.035 7.412 0.1557 0.2947 0.0853 + 5669TIP3 H171630 0.091 0.011 7.323 -2.3416 -0.8601 1.0887 + 5669TIP3 H271631 0.039 0.030 7.464 1.7866 -0.3394 2.6845 + 5670TIP3 OH271632 3.864 1.415 8.907 0.0643 -0.3322 0.0925 + 5670TIP3 H171633 3.788 1.470 8.890 -0.1672 -0.6859 -0.0426 + 5670TIP3 H271634 3.856 1.344 8.842 0.1974 -0.6761 0.4500 + 5671TIP3 OH271635 1.122 0.811 14.615 -0.2095 0.3529 -0.0629 + 5671TIP3 H171636 1.090 0.799 14.526 0.6044 0.0799 -0.3254 + 5671TIP3 H271637 1.056 0.771 14.671 -1.3745 1.6548 -0.4479 + 5672TIP3 OH271638 3.289 7.564 13.501 0.2148 0.1054 0.3709 + 5672TIP3 H171639 3.380 7.589 13.517 0.5674 -0.6015 -0.3914 + 5672TIP3 H271640 3.294 7.504 13.426 -0.8828 0.0698 0.3082 + 5673TIP3 OH271641 7.908 2.998 11.447 0.1584 0.5180 0.1847 + 5673TIP3 H171642 7.903 2.932 11.516 -0.4250 -1.4669 -1.6394 + 5673TIP3 H271643 7.999 2.996 11.418 -0.5706 -2.5158 -2.4840 + 5674TIP3 OH271644 0.934 0.330 9.273 -0.4882 -0.5690 0.4217 + 5674TIP3 H171645 0.863 0.377 9.316 0.4052 -0.3360 1.6989 + 5674TIP3 H271646 0.937 0.245 9.318 1.0925 0.0426 1.5679 + 5675TIP3 OH271647 3.161 8.716 7.452 0.4120 -0.0157 -0.1149 + 5675TIP3 H171648 3.168 8.625 7.481 2.5336 -0.2083 -1.0386 + 5675TIP3 H271649 3.073 8.721 7.414 -1.4967 -0.4269 3.7005 + 5676TIP3 OH271650 2.193 4.460 9.990 -0.5998 -0.1133 0.3274 + 5676TIP3 H171651 2.123 4.432 10.048 -0.5211 -1.3791 -0.1531 + 5676TIP3 H271652 2.261 4.394 10.000 0.4295 0.9358 0.5691 + 5677TIP3 OH271653 10.265 0.954 7.995 -0.4154 -0.3010 0.1365 + 5677TIP3 H171654 10.228 1.040 7.977 -0.0687 0.1911 1.6086 + 5677TIP3 H271655 10.235 0.933 8.083 -2.0655 -2.5763 -0.8532 + 5678TIP3 OH271656 11.306 7.192 12.761 0.0234 0.1200 -0.0777 + 5678TIP3 H171657 11.385 7.139 12.776 -0.2510 -0.9723 -2.1267 + 5678TIP3 H271658 11.267 7.200 12.848 1.1153 -1.3882 0.6163 + 5679TIP3 OH271659 1.438 2.834 14.339 -0.4879 -0.2173 0.1198 + 5679TIP3 H171660 1.524 2.820 14.300 -1.1883 2.5354 -2.8696 + 5679TIP3 H271661 1.453 2.825 14.433 2.9907 -0.1178 -0.2822 + 5680TIP3 OH271662 9.599 7.506 9.207 -0.1175 -0.5507 -0.0389 + 5680TIP3 H171663 9.579 7.414 9.192 0.2614 -0.4531 -1.2524 + 5680TIP3 H271664 9.675 7.523 9.152 -0.0562 0.4341 0.3377 + 5681TIP3 OH271665 10.710 8.547 7.716 -0.1857 -0.5927 0.6485 + 5681TIP3 H171666 10.751 8.588 7.792 -0.2798 0.3257 0.2220 + 5681TIP3 H271667 10.778 8.549 7.648 -0.5449 -0.1217 0.2912 + 5682TIP3 OH271668 1.187 10.101 12.254 0.0611 -0.1517 0.2041 + 5682TIP3 H171669 1.151 10.155 12.184 -1.2293 -1.0919 0.1039 + 5682TIP3 H271670 1.255 10.048 12.212 0.3880 0.4078 0.0197 + 5683TIP3 OH271671 6.843 3.124 8.850 0.3666 -0.0429 0.1281 + 5683TIP3 H171672 6.783 3.175 8.796 1.6070 0.4169 -0.8493 + 5683TIP3 H271673 6.807 3.035 8.848 -1.7011 0.6646 1.6726 + 5684TIP3 OH271674 9.431 4.595 13.818 0.3387 0.4062 -0.3258 + 5684TIP3 H171675 9.371 4.565 13.749 -0.5166 2.2012 -0.4278 + 5684TIP3 H271676 9.381 4.583 13.899 0.3836 0.5925 -0.2702 + 5685TIP3 OH271677 4.865 10.408 10.614 0.2171 0.0960 0.2148 + 5685TIP3 H171678 4.833 10.320 10.596 -0.1666 0.2154 0.3128 + 5685TIP3 H271679 4.911 10.400 10.698 0.1824 -0.0094 0.2233 + 5686TIP3 OH271680 7.201 2.606 8.197 -0.1581 0.1087 0.1825 + 5686TIP3 H171681 7.275 2.558 8.235 -0.1070 0.4206 0.4851 + 5686TIP3 H271682 7.234 2.695 8.186 0.2174 -0.2274 -1.7078 + 5687TIP3 OH271683 4.883 3.607 13.110 -0.0521 -0.0788 -0.3959 + 5687TIP3 H171684 4.950 3.671 13.087 -0.7710 0.9814 0.3599 + 5687TIP3 H271685 4.931 3.533 13.148 0.5991 1.6942 2.5412 + 5688TIP3 OH271686 4.467 5.899 11.230 0.0866 -0.1061 0.0655 + 5688TIP3 H171687 4.433 5.886 11.141 -0.6111 0.4364 0.2426 + 5688TIP3 H271688 4.562 5.893 11.220 0.0894 1.0264 -0.9245 + 5689TIP3 OH271689 6.025 10.532 12.064 -0.3700 0.1668 -0.1231 + 5689TIP3 H171690 6.104 10.559 12.017 -0.1561 0.7830 0.5679 + 5689TIP3 H271691 6.049 10.448 12.105 -1.1529 -1.3505 -2.5654 + 5690TIP3 OH271692 5.782 6.578 9.156 -0.7644 -0.5771 0.6462 + 5690TIP3 H171693 5.731 6.505 9.192 -1.8667 0.0233 0.3255 + 5690TIP3 H271694 5.720 6.650 9.149 0.0556 0.0858 -0.0468 + 5691TIP3 OH271695 0.952 10.720 9.935 -0.5355 -0.0804 -0.2484 + 5691TIP3 H171696 1.047 10.705 9.933 -0.3750 0.9540 -1.5053 + 5691TIP3 H271697 0.923 10.676 10.015 1.1304 0.2485 0.5952 + 5692TIP3 OH271698 2.908 2.532 8.602 0.3443 0.0115 0.1408 + 5692TIP3 H171699 2.860 2.594 8.656 1.0235 0.5929 0.0996 + 5692TIP3 H271700 2.993 2.574 8.588 0.5416 -0.5898 -0.5248 + 5693TIP3 OH271701 1.215 6.470 7.394 0.5237 0.4319 0.1149 + 5693TIP3 H171702 1.274 6.544 7.381 -0.1699 0.8682 -0.6380 + 5693TIP3 H271703 1.128 6.510 7.399 0.1725 -0.3064 -0.0058 + 5694TIP3 OH271704 0.088 2.692 14.643 -0.5816 0.6213 0.0523 + 5694TIP3 H171705 0.130 2.760 14.696 -0.3555 1.8116 -1.5662 + 5694TIP3 H271706 0.086 2.729 14.554 -2.6780 -0.4796 -0.4229 + 5695TIP3 OH271707 2.856 5.937 8.867 -0.5598 0.0460 -1.0791 + 5695TIP3 H171708 2.780 5.951 8.812 -1.9972 -2.2343 0.1758 + 5695TIP3 H271709 2.882 5.846 8.852 0.2844 -0.0144 0.4436 + 5696TIP3 OH271710 11.224 10.318 8.055 0.1548 -0.0753 -0.4580 + 5696TIP3 H171711 11.175 10.285 8.131 0.1544 -0.6382 -0.6942 + 5696TIP3 H271712 11.197 10.409 8.046 0.5822 0.1684 0.5694 + 5697TIP3 OH271713 1.071 9.674 11.333 -0.0535 0.8069 0.1893 + 5697TIP3 H171714 1.088 9.746 11.273 -0.7872 0.0046 -1.0215 + 5697TIP3 H271715 0.978 9.683 11.356 -0.2816 -0.0333 -0.3702 + 5698TIP3 OH271716 2.764 4.449 8.954 -0.6126 -0.0349 -0.3852 + 5698TIP3 H171717 2.849 4.450 8.912 -0.9135 1.3077 -1.0211 + 5698TIP3 H271718 2.779 4.490 9.039 -0.3464 -1.1942 0.1524 + 5699TIP3 OH271719 7.522 3.399 8.807 -0.5582 -0.2263 0.3480 + 5699TIP3 H171720 7.615 3.406 8.785 -0.1574 1.4228 2.2860 + 5699TIP3 H271721 7.519 3.336 8.878 -1.0106 -0.7085 -0.0960 + 5700TIP3 OH271722 5.422 7.791 13.337 -0.7077 -0.1109 -0.0710 + 5700TIP3 H171723 5.388 7.879 13.321 -1.7050 -0.0084 2.2474 + 5700TIP3 H271724 5.394 7.741 13.260 -0.8481 1.3847 -1.0407 + 5701TIP3 OH271725 1.780 9.074 9.717 0.5649 0.3817 0.1701 + 5701TIP3 H171726 1.790 8.991 9.672 -0.1385 0.9247 -1.0546 + 5701TIP3 H271727 1.865 9.090 9.759 1.6549 0.3659 -1.9039 + 5702TIP3 OH271728 7.402 5.693 7.652 -0.4661 -0.1978 0.3078 + 5702TIP3 H171729 7.450 5.620 7.614 -0.5223 -0.2539 0.3451 + 5702TIP3 H271730 7.354 5.655 7.726 -1.0635 -0.2690 -0.1115 + 5703TIP3 OH271731 10.660 9.899 9.122 -0.1628 0.5146 0.8277 + 5703TIP3 H171732 10.686 9.990 9.106 0.2132 0.3993 0.7811 + 5703TIP3 H271733 10.698 9.877 9.207 0.2687 0.2051 0.5582 + 5704TIP3 OH271734 2.837 7.585 14.337 0.2003 -0.2614 0.2809 + 5704TIP3 H171735 2.907 7.520 14.334 1.0051 0.4260 2.3653 + 5704TIP3 H271736 2.821 7.599 14.430 -1.8204 0.5791 -0.1425 + 5705TIP3 OH271737 1.047 10.161 7.346 -0.3657 -0.6435 0.5898 + 5705TIP3 H171738 1.001 10.238 7.378 -1.0296 -0.7622 -0.0194 + 5705TIP3 H271739 1.113 10.195 7.285 -0.4804 -0.5344 0.5254 + 5706TIP3 OH271740 9.079 8.070 9.262 0.0456 -0.0128 0.3000 + 5706TIP3 H171741 9.148 8.042 9.202 -0.2937 1.3196 -0.7575 + 5706TIP3 H271742 9.123 8.132 9.321 -0.0308 0.0682 0.2713 + 5707TIP3 OH271743 8.561 10.097 10.230 0.2053 -0.2128 -0.2386 + 5707TIP3 H171744 8.540 10.093 10.137 2.5912 1.3196 -0.9531 + 5707TIP3 H271745 8.542 10.187 10.255 1.2755 -0.0973 0.2477 + 5708TIP3 OH271746 4.449 1.706 11.956 -0.2377 0.3253 0.0768 + 5708TIP3 H171747 4.407 1.760 11.889 0.3676 1.8761 0.8932 + 5708TIP3 H271748 4.403 1.728 12.037 0.6515 0.3612 0.5846 + 5709TIP3 OH271749 6.192 7.940 10.870 0.7164 0.3880 -0.0395 + 5709TIP3 H171750 6.228 8.000 10.935 -2.1147 2.8605 -0.5455 + 5709TIP3 H271751 6.204 7.985 10.787 -2.6081 1.0511 -0.3029 + 5710TIP3 OH271752 8.855 5.101 11.209 -0.1776 0.4447 0.6027 + 5710TIP3 H171753 8.850 5.088 11.115 -0.7918 -0.3586 0.7378 + 5710TIP3 H271754 8.947 5.081 11.231 0.2631 1.7552 0.0302 + 5711TIP3 OH271755 10.339 9.409 8.850 -0.3173 -0.4029 0.0811 + 5711TIP3 H171756 10.424 9.426 8.810 0.3896 -0.3913 1.5017 + 5711TIP3 H271757 10.282 9.478 8.817 -0.6167 -2.0390 -3.1545 + 5712TIP3 OH271758 3.808 2.136 9.284 -0.3505 0.3010 -0.0454 + 5712TIP3 H171759 3.732 2.161 9.231 -0.1054 -0.6275 -0.8641 + 5712TIP3 H271760 3.866 2.213 9.280 -1.1194 0.9090 0.3616 + 5713TIP3 OH271761 5.768 6.060 10.342 0.2510 -0.1304 0.2544 + 5713TIP3 H171762 5.734 6.027 10.258 -0.7614 -0.6609 0.8492 + 5713TIP3 H271763 5.862 6.048 10.336 0.4382 1.7748 -1.6234 + 5714TIP3 OH271764 2.826 11.146 9.303 0.2691 -1.0554 -0.0672 + 5714TIP3 H171765 2.881 11.208 9.351 -0.6474 0.3201 -0.7370 + 5714TIP3 H271766 2.737 11.178 9.315 -0.1985 -2.0308 -0.7565 + 5715TIP3 OH271767 0.552 3.429 11.013 0.1212 0.2447 0.3151 + 5715TIP3 H171768 0.576 3.513 11.052 1.0176 1.2818 -2.2313 + 5715TIP3 H271769 0.624 3.409 10.953 -0.8922 -1.4821 -0.3998 + 5716TIP3 OH271770 5.867 6.791 12.243 0.2255 0.2730 0.0311 + 5716TIP3 H171771 5.798 6.849 12.209 1.7436 2.2870 0.1429 + 5716TIP3 H271772 5.930 6.787 12.171 0.8905 0.0662 0.6235 + 5717TIP3 OH271773 3.521 2.045 8.084 -0.1772 0.2613 -0.4093 + 5717TIP3 H171774 3.616 2.035 8.074 -0.1006 0.4643 0.1161 + 5717TIP3 H271775 3.486 2.022 7.998 0.3234 -0.1268 -0.5139 + 5718TIP3 OH271776 5.378 0.183 7.063 0.3282 -0.6906 -0.7263 + 5718TIP3 H171777 5.395 0.093 7.090 1.2644 -0.2536 0.2479 + 5718TIP3 H271778 5.462 0.227 7.076 -0.1208 0.3232 -1.1854 + 5719TIP3 OH271779 0.293 6.202 7.584 -0.0254 0.0127 0.1977 + 5719TIP3 H171780 0.264 6.283 7.625 -0.1506 0.0922 -0.0468 + 5719TIP3 H271781 0.271 6.134 7.648 2.3631 0.3991 1.5054 + 5720TIP3 OH271782 1.238 7.392 9.133 0.1291 0.3077 -0.0310 + 5720TIP3 H171783 1.239 7.476 9.180 -0.3692 0.9871 -1.1822 + 5720TIP3 H271784 1.145 7.370 9.124 0.1736 0.5680 -1.3052 + 5721TIP3 OH271785 5.940 1.898 7.658 0.2618 0.3614 0.6549 + 5721TIP3 H171786 5.936 1.888 7.563 -0.4155 2.6703 0.3967 + 5721TIP3 H271787 5.911 1.987 7.674 0.4175 0.0333 3.0492 + 5722TIP3 OH271788 3.228 6.030 13.099 0.3581 -0.8142 0.4661 + 5722TIP3 H171789 3.205 6.109 13.050 0.6386 -1.1310 -0.1875 + 5722TIP3 H271790 3.144 5.987 13.115 0.4302 -2.2186 -2.3428 + 5723TIP3 OH271791 7.473 9.734 8.333 -0.1430 0.3012 0.5657 + 5723TIP3 H171792 7.446 9.644 8.312 1.5143 -0.2549 0.7133 + 5723TIP3 H271793 7.392 9.777 8.362 -0.8191 -1.3739 1.2773 + 5724TIP3 OH271794 5.476 9.114 12.609 -0.7258 -0.2360 0.1194 + 5724TIP3 H171795 5.502 9.144 12.521 -0.8907 0.7767 0.3955 + 5724TIP3 H271796 5.380 9.120 12.608 -0.7069 0.1493 0.4910 + 5725TIP3 OH271797 1.125 8.338 11.321 0.0542 0.2042 -0.2809 + 5725TIP3 H171798 1.216 8.342 11.350 0.4454 -0.9256 -1.2428 + 5725TIP3 H271799 1.089 8.424 11.341 1.1404 0.4417 0.7232 + 5726TIP3 OH271800 7.059 10.457 14.098 -0.1274 -0.8691 -0.0666 + 5726TIP3 H171801 7.059 10.543 14.138 0.7251 -0.7178 -0.3759 + 5726TIP3 H271802 6.976 10.454 14.049 -0.0963 -0.1671 -0.1770 + 5727TIP3 OH271803 6.763 11.229 12.678 0.8000 -0.3446 0.0613 + 5727TIP3 H171804 6.706 11.220 12.602 0.5654 0.7106 0.0961 + 5727TIP3 H271805 6.816 11.306 12.660 0.7541 -0.0916 0.9496 + 5728TIP3 OH271806 2.424 4.141 10.281 0.3566 0.7559 0.0659 + 5728TIP3 H171807 2.438 4.048 10.300 0.4341 1.3161 3.4758 + 5728TIP3 H271808 2.510 4.181 10.292 -0.1549 1.5529 1.4761 + 5729TIP3 OH271809 3.785 0.022 9.988 -0.0553 -0.4524 0.5304 + 5729TIP3 H171810 3.701 -0.024 9.989 -0.6763 0.6484 0.7015 + 5729TIP3 H271811 3.766 0.105 9.944 1.3098 -0.8403 -0.8549 + 5730TIP3 OH271812 6.022 6.090 10.781 -0.1086 0.5125 -0.4391 + 5730TIP3 H171813 5.965 6.160 10.813 0.8914 0.2309 2.1879 + 5730TIP3 H271814 6.096 6.089 10.842 0.8619 -1.5752 -1.5386 + 5731TIP3 OH271815 10.464 8.726 12.342 0.0602 -0.1988 -0.3099 + 5731TIP3 H171816 10.486 8.657 12.279 1.3468 0.2894 -0.4274 + 5731TIP3 H271817 10.497 8.693 12.426 -0.8610 -0.4600 -0.0377 + 5732TIP3 OH271818 1.027 0.991 10.603 0.3682 -0.5807 -0.1002 + 5732TIP3 H171819 1.093 1.060 10.602 0.0251 -0.2328 0.7928 + 5732TIP3 H271820 1.060 0.926 10.542 1.0346 0.0570 -0.4343 + 5733TIP3 OH271821 9.031 0.457 10.090 -0.2607 -0.0310 0.2799 + 5733TIP3 H171822 9.108 0.506 10.119 -1.0557 0.3935 1.7928 + 5733TIP3 H271823 8.963 0.480 10.153 -1.4497 -0.9212 -0.6261 + 5734TIP3 OH271824 6.387 7.570 7.742 -0.3499 -0.1219 -0.2911 + 5734TIP3 H171825 6.337 7.503 7.790 0.9040 -1.0241 -0.2048 + 5734TIP3 H271826 6.452 7.601 7.805 -1.8345 2.3139 0.1767 + 5735TIP3 OH271827 9.076 1.246 9.044 0.4856 0.4102 -0.4381 + 5735TIP3 H171828 8.987 1.255 9.011 0.4567 2.3523 0.0386 + 5735TIP3 H271829 9.090 1.151 9.052 -1.6595 0.0725 -0.1841 + 5736TIP3 OH271830 2.516 9.923 8.512 0.4051 -0.5363 -0.2127 + 5736TIP3 H171831 2.532 9.963 8.597 -2.1594 0.7553 -0.2539 + 5736TIP3 H271832 2.527 9.829 8.528 -0.1933 -0.3420 1.5992 + 5737TIP3 OH271833 4.615 7.351 12.724 0.1735 0.3358 -0.0034 + 5737TIP3 H171834 4.594 7.435 12.683 -2.5342 0.3224 1.1411 + 5737TIP3 H271835 4.668 7.305 12.659 -0.1393 2.0599 -1.5542 + 5738TIP3 OH271836 10.406 0.020 7.812 0.0100 -0.2121 0.4149 + 5738TIP3 H171837 10.348 0.060 7.748 -2.0965 0.0374 2.3451 + 5738TIP3 H271838 10.406 -0.073 7.791 -0.4114 -0.1006 -0.0873 + 5739TIP3 OH271839 4.186 4.038 9.849 0.0400 -0.2444 0.6605 + 5739TIP3 H171840 4.126 4.106 9.818 -0.5766 -1.1260 -0.0988 + 5739TIP3 H271841 4.271 4.083 9.856 -0.4895 0.7718 0.8420 + 5740TIP3 OH271842 0.722 5.078 14.013 -0.4759 -0.0474 0.6278 + 5740TIP3 H171843 0.655 5.021 14.050 -0.5980 0.6970 1.5768 + 5740TIP3 H271844 0.800 5.062 14.067 -0.5679 0.8180 1.0372 + 5741TIP3 OH271845 3.057 10.348 11.748 0.0448 -0.4812 0.0826 + 5741TIP3 H171846 2.963 10.368 11.748 0.2770 0.7710 0.8944 + 5741TIP3 H271847 3.070 10.293 11.671 -1.0832 0.7483 -1.0407 + 5742TIP3 OH271848 6.517 1.357 10.463 -0.2594 -0.2104 -0.1581 + 5742TIP3 H171849 6.471 1.359 10.547 -0.0732 -0.0813 -0.0580 + 5742TIP3 H271850 6.606 1.387 10.483 -0.5350 0.9911 -0.5948 + 5743TIP3 OH271851 3.190 8.715 9.986 -0.4077 -0.2451 -0.0575 + 5743TIP3 H171852 3.207 8.734 10.078 -0.9455 -0.1257 0.0211 + 5743TIP3 H271853 3.159 8.797 9.950 -0.6016 -0.4000 -0.2463 + 5744TIP3 OH271854 3.251 3.439 7.550 0.2469 -0.3117 -0.1384 + 5744TIP3 H171855 3.304 3.467 7.625 -0.2985 2.2184 -0.6117 + 5744TIP3 H271856 3.187 3.509 7.538 -0.2210 -1.0497 -2.4671 + 5745TIP3 OH271857 3.692 10.197 10.679 -0.4521 -0.1069 0.2548 + 5745TIP3 H171858 3.782 10.213 10.652 -1.0588 0.2890 -1.7249 + 5745TIP3 H271859 3.658 10.284 10.702 -1.2586 0.3058 -2.2477 + 5746TIP3 OH271860 9.256 11.432 12.529 -0.3316 -0.2291 -0.4260 + 5746TIP3 H171861 9.342 11.451 12.567 -0.1967 -0.0502 -0.8228 + 5746TIP3 H271862 9.194 11.460 12.596 -0.0712 -1.4053 0.3543 + 5747TIP3 OH271863 5.761 4.547 11.322 0.0097 -0.2086 -0.0049 + 5747TIP3 H171864 5.799 4.488 11.257 0.1632 -0.8896 0.6883 + 5747TIP3 H271865 5.671 4.560 11.293 -0.5825 -2.2028 0.7435 + 5748TIP3 OH271866 3.241 3.692 12.793 -0.0609 0.1351 -0.0551 + 5748TIP3 H171867 3.176 3.714 12.727 -0.9784 1.9397 1.3726 + 5748TIP3 H271868 3.207 3.612 12.834 0.6512 -1.1600 -1.8464 + 5749TIP3 OH271869 9.809 6.773 11.983 -0.4478 0.2896 0.0064 + 5749TIP3 H171870 9.792 6.693 11.933 -0.4889 -0.6359 1.4520 + 5749TIP3 H271871 9.726 6.820 11.983 -0.3686 0.4563 -1.0273 + 5750TIP3 OH271872 2.454 2.880 9.469 0.0614 0.1598 -0.2551 + 5750TIP3 H171873 2.455 2.966 9.427 -1.7809 0.0396 -0.6642 + 5750TIP3 H271874 2.409 2.895 9.552 -0.1419 -0.3804 -0.2651 + 5751TIP3 OH271875 7.133 8.808 10.563 -0.6217 -0.2204 -0.5422 + 5751TIP3 H171876 7.057 8.833 10.617 1.3162 -0.8593 2.7341 + 5751TIP3 H271877 7.097 8.744 10.501 -2.8065 -0.5300 0.8994 + 5752TIP3 OH271878 4.635 2.858 10.226 -0.1213 -0.1740 0.0337 + 5752TIP3 H171879 4.605 2.864 10.316 0.6925 1.1625 0.2445 + 5752TIP3 H271880 4.600 2.937 10.184 0.9339 0.0947 -0.3639 + 5753TIP3 OH271881 9.938 10.746 12.373 0.0665 0.1382 0.0247 + 5753TIP3 H171882 9.975 10.781 12.454 -0.0790 0.8139 -0.1949 + 5753TIP3 H271883 9.852 10.787 12.366 -0.5434 -1.0408 0.2731 + 5754TIP3 OH271884 4.069 0.577 8.130 0.5924 0.3390 -0.1643 + 5754TIP3 H171885 4.041 0.613 8.214 1.4367 1.8649 -0.5154 + 5754TIP3 H271886 4.035 0.638 8.065 2.3276 0.7179 -0.7542 + 5755TIP3 OH271887 6.392 3.856 7.556 -0.8159 -0.5694 0.1895 + 5755TIP3 H171888 6.419 3.821 7.641 -0.7762 -0.5802 0.1725 + 5755TIP3 H271889 6.299 3.835 7.549 -1.4826 1.6314 1.3582 + 5756TIP3 OH271890 0.794 7.348 14.418 0.4544 0.2899 0.0277 + 5756TIP3 H171891 0.755 7.261 14.419 -1.1835 0.9779 -0.2282 + 5756TIP3 H271892 0.753 7.393 14.492 0.2144 1.2562 -0.6719 + 5757TIP3 OH271893 3.041 6.189 12.545 -0.2917 0.0168 0.0052 + 5757TIP3 H171894 3.011 6.222 12.629 -2.1230 2.0294 -1.3266 + 5757TIP3 H271895 2.968 6.136 12.513 0.5143 -1.0031 -0.2032 + 5758TIP3 OH271896 7.269 3.520 8.898 -0.2223 -0.2865 0.4468 + 5758TIP3 H171897 7.324 3.467 8.956 1.8839 1.5361 0.2089 + 5758TIP3 H271898 7.321 3.531 8.819 -1.8784 -0.3295 -0.6917 + 5759TIP3 OH271899 4.132 0.791 7.634 -0.1603 -0.7201 -0.2155 + 5759TIP3 H171900 4.142 0.880 7.669 1.3764 -1.5527 1.6276 + 5759TIP3 H271901 4.130 0.803 7.539 -0.3510 1.3040 -0.0034 + 5760TIP3 OH271902 11.098 6.744 13.642 0.1862 0.1432 0.3197 + 5760TIP3 H171903 11.127 6.718 13.555 0.8049 -0.4607 0.6921 + 5760TIP3 H271904 11.003 6.751 13.636 0.2483 0.3796 -0.4677 + 5761TIP3 OH271905 5.136 10.503 9.940 -0.5509 -0.2572 0.0795 + 5761TIP3 H171906 5.094 10.484 9.856 0.7370 0.7072 -0.8208 + 5761TIP3 H271907 5.067 10.544 9.992 -1.4870 -1.2510 -0.3274 + 5762TIP3 OH271908 7.009 7.526 13.462 -0.2466 -0.5347 -0.3614 + 5762TIP3 H171909 7.076 7.573 13.512 -0.7338 1.0851 -1.1519 + 5762TIP3 H271910 6.977 7.459 13.522 -0.6235 1.1673 1.4290 + 5763TIP3 OH271911 2.359 9.371 7.614 0.0266 0.4017 0.7193 + 5763TIP3 H171912 2.384 9.417 7.534 -0.1568 -0.0874 0.3698 + 5763TIP3 H271913 2.386 9.280 7.599 0.6482 0.4463 1.5136 + 5764TIP3 OH271914 3.725 0.122 12.343 0.1042 0.3966 -0.1256 + 5764TIP3 H171915 3.776 0.124 12.262 0.5137 -1.1596 0.0470 + 5764TIP3 H271916 3.676 0.204 12.343 2.9786 2.2527 -0.0458 + 5765TIP3 OH271917 4.236 4.649 12.370 -0.5743 0.1350 -0.2457 + 5765TIP3 H171918 4.169 4.673 12.435 -0.0609 0.4588 0.1765 + 5765TIP3 H271919 4.218 4.705 12.295 -0.7960 0.2014 -0.1427 + 5766TIP3 OH271920 7.862 10.901 7.636 -0.2011 -0.3409 -0.2812 + 5766TIP3 H171921 7.936 10.906 7.696 0.9406 -0.3992 -1.6280 + 5766TIP3 H271922 7.898 10.859 7.557 -0.8120 2.3623 -2.1557 + 5767TIP3 OH271923 8.577 2.484 14.048 -0.7905 0.0132 0.7834 + 5767TIP3 H171924 8.670 2.468 14.033 0.3845 2.9593 3.6524 + 5767TIP3 H271925 8.556 2.433 14.126 -0.9582 0.9225 1.3520 + 5768TIP3 OH271926 6.539 10.817 7.956 -0.2961 -0.0590 -0.3289 + 5768TIP3 H171927 6.483 10.856 8.024 0.1783 1.5679 -0.8319 + 5768TIP3 H271928 6.481 10.803 7.882 -0.7134 -1.4178 0.2096 + 5769TIP3 OH271929 7.142 5.393 11.278 0.0432 0.3437 0.0137 + 5769TIP3 H171930 7.218 5.440 11.313 0.9110 -2.1805 1.7823 + 5769TIP3 H271931 7.086 5.378 11.354 -1.2387 0.3456 -0.8981 + 5770TIP3 OH271932 10.142 8.179 11.202 0.5340 -0.2272 0.0514 + 5770TIP3 H171933 10.223 8.220 11.230 0.4578 0.6312 -0.9111 + 5770TIP3 H271934 10.104 8.142 11.282 1.4590 0.0806 0.6423 + 5771TIP3 OH271935 5.217 1.869 10.553 0.0650 -0.0652 -0.0935 + 5771TIP3 H171936 5.129 1.896 10.577 -0.5851 -2.2552 0.2039 + 5771TIP3 H271937 5.215 1.862 10.457 -0.1887 -0.3628 -0.0703 + 5772TIP3 OH271938 2.435 10.589 8.675 0.5481 0.0455 0.1476 + 5772TIP3 H171939 2.478 10.674 8.683 2.4815 -0.9052 0.5499 + 5772TIP3 H271940 2.342 10.607 8.689 0.6959 2.2834 -1.1910 + 5773TIP3 OH271941 3.508 3.123 9.944 0.1778 0.0479 -0.0001 + 5773TIP3 H171942 3.583 3.077 9.980 0.4876 1.1078 0.7763 + 5773TIP3 H271943 3.433 3.089 9.992 0.4129 0.3727 0.6146 + 5774TIP3 OH271944 4.107 6.674 10.988 0.2758 -0.3278 0.5305 + 5774TIP3 H171945 4.197 6.646 11.002 -0.3582 -3.0905 -0.2285 + 5774TIP3 H271946 4.092 6.657 10.895 -0.4062 2.2552 0.0909 + 5775TIP3 OH271947 2.243 10.234 11.847 -0.1103 -0.0966 -0.1336 + 5775TIP3 H171948 2.194 10.187 11.914 -1.2734 -0.1808 -1.0085 + 5775TIP3 H271949 2.184 10.305 11.821 -0.3637 -0.9849 -2.1576 + 5776TIP3 OH271950 4.382 8.316 14.472 -0.4882 0.0278 -0.1826 + 5776TIP3 H171951 4.389 8.256 14.546 2.1779 -0.6241 -0.8646 + 5776TIP3 H271952 4.349 8.261 14.400 2.2351 -0.8328 -0.8882 + 5777TIP3 OH271953 5.874 6.793 13.317 0.0772 0.1114 0.5527 + 5777TIP3 H171954 5.781 6.791 13.295 0.4712 -0.3392 -1.2016 + 5777TIP3 H271955 5.901 6.701 13.315 0.4681 0.1890 1.5698 + 5778TIP3 OH271956 0.695 6.951 12.342 0.7214 -0.1865 -0.2599 + 5778TIP3 H171957 0.766 6.996 12.295 2.0854 -0.8219 1.1215 + 5778TIP3 H271958 0.728 6.940 12.431 -0.4416 -2.0396 -0.0113 + 5779TIP3 OH271959 2.309 3.315 12.962 -0.3037 -0.0319 0.1778 + 5779TIP3 H171960 2.229 3.272 12.991 0.6302 -0.7328 1.9042 + 5779TIP3 H271961 2.321 3.287 12.872 -0.0154 -3.0959 1.0443 + 5780TIP3 OH271962 6.059 6.018 13.909 0.3984 0.0132 0.2181 + 5780TIP3 H171963 6.080 6.089 13.848 -0.4991 -1.0341 -1.3608 + 5780TIP3 H271964 5.970 6.038 13.939 0.7462 0.3950 1.0214 + 5781TIP3 OH271965 7.670 1.082 14.488 -0.5316 0.1037 -0.0787 + 5781TIP3 H171966 7.746 1.055 14.540 -0.5803 0.2220 0.0523 + 5781TIP3 H271967 7.662 1.014 14.422 -0.1143 0.2509 -0.2920 + 5782TIP3 OH271968 10.510 5.665 10.358 0.4389 -0.4010 -0.5432 + 5782TIP3 H171969 10.511 5.590 10.298 -0.3288 -1.7185 0.9916 + 5782TIP3 H271970 10.487 5.627 10.443 -1.8409 1.8270 -0.0490 + 5783TIP3 OH271971 0.422 9.815 9.970 0.3753 1.0069 0.1427 + 5783TIP3 H171972 0.339 9.808 10.017 -0.7183 0.0773 -1.7941 + 5783TIP3 H271973 0.480 9.753 10.014 -0.9761 -0.7085 -0.3877 + 5784TIP3 OH271974 1.751 8.375 12.120 -0.5531 -0.3464 -0.0093 + 5784TIP3 H171975 1.673 8.429 12.126 0.1327 0.6474 0.2184 + 5784TIP3 H271976 1.808 8.407 12.190 0.8772 0.3129 -1.4172 + 5785TIP3 OH271977 0.850 3.474 8.482 0.1794 -0.3752 -0.0233 + 5785TIP3 H171978 0.829 3.492 8.573 0.9357 -1.5202 0.3945 + 5785TIP3 H271979 0.876 3.560 8.446 -0.3737 0.1268 0.7537 + 5786TIP3 OH271980 1.742 7.419 10.086 0.0850 -0.0687 -0.1341 + 5786TIP3 H171981 1.718 7.425 10.178 -1.8204 -1.4168 -0.4731 + 5786TIP3 H271982 1.831 7.385 10.086 0.3669 0.6255 1.2043 + 5787TIP3 OH271983 2.885 8.980 13.798 -0.6785 -0.3145 0.2598 + 5787TIP3 H171984 2.976 8.967 13.774 -0.7942 -1.2039 0.2926 + 5787TIP3 H271985 2.874 9.075 13.799 -0.3397 -0.2107 -1.9341 + 5788TIP3 OH271986 10.948 8.698 10.819 -0.0632 -0.0545 0.1401 + 5788TIP3 H171987 11.029 8.749 10.827 -0.1639 0.0010 0.8716 + 5788TIP3 H271988 10.917 8.717 10.731 2.0690 -2.1107 -1.2058 + 5789TIP3 OH271989 4.392 6.644 11.300 0.3415 -0.3173 -0.3079 + 5789TIP3 H171990 4.375 6.612 11.211 -1.2118 0.6805 -0.4175 + 5789TIP3 H271991 4.375 6.569 11.357 -1.1175 -0.3109 -0.7047 + 5790TIP3 OH271992 7.130 8.181 10.069 -0.1700 -0.1592 -0.2085 + 5790TIP3 H171993 7.223 8.198 10.086 0.4122 -2.7301 -0.3549 + 5790TIP3 H271994 7.123 8.183 9.974 0.3074 -2.2442 -0.3311 + 5791TIP3 OH271995 1.375 1.194 7.533 -0.0537 0.1855 -0.2800 + 5791TIP3 H171996 1.429 1.264 7.569 2.0834 -1.5376 0.1264 + 5791TIP3 H271997 1.287 1.231 7.527 0.5921 2.2556 1.6772 + 5792TIP3 OH271998 8.674 9.128 9.926 -0.7163 -0.7669 0.2043 + 5792TIP3 H171999 8.743 9.076 9.966 0.2316 1.4199 1.6067 + 5792TIP3 H272000 8.616 9.151 9.999 -1.3140 -0.1844 -0.4412 + 5793TIP3 OH272001 2.899 9.487 11.065 0.1625 0.4062 -0.3616 + 5793TIP3 H172002 2.811 9.450 11.068 0.8147 -1.1599 0.8773 + 5793TIP3 H272003 2.887 9.580 11.085 -1.1085 0.0057 0.8633 + 5794TIP3 OH272004 4.460 7.694 8.832 0.3347 -0.0018 -0.5101 + 5794TIP3 H172005 4.525 7.698 8.902 0.4428 -1.3112 -0.5089 + 5794TIP3 H272006 4.480 7.612 8.785 0.2909 0.8471 -2.0919 + 5795TIP3 OH272007 5.679 8.615 8.866 -0.0648 0.7045 -0.5803 + 5795TIP3 H172008 5.730 8.559 8.808 -0.3474 -2.0393 1.6120 + 5795TIP3 H272009 5.744 8.669 8.910 0.5646 0.0407 -0.6713 + 5796TIP3 OH272010 0.881 4.439 8.548 0.7109 -0.5672 0.1822 + 5796TIP3 H172011 0.898 4.435 8.454 1.3702 -0.4968 0.2951 + 5796TIP3 H272012 0.817 4.369 8.563 1.0207 -0.9448 -0.2312 + 5797TIP3 OH272013 0.641 10.316 8.233 -0.0181 0.5430 -0.1868 + 5797TIP3 H172014 0.736 10.320 8.239 0.0066 1.9447 -0.9823 + 5797TIP3 H272015 0.620 10.369 8.156 -1.4801 0.8767 0.4090 + 5798TIP3 OH272016 2.941 5.617 10.391 0.2122 -0.0406 -0.3559 + 5798TIP3 H172017 3.004 5.628 10.463 -0.9005 2.6531 0.3186 + 5798TIP3 H272018 2.966 5.534 10.350 1.6140 -1.1011 2.3986 + 5799TIP3 OH272019 10.212 10.211 12.801 -0.1088 -0.0181 -0.0572 + 5799TIP3 H172020 10.144 10.151 12.830 -0.5196 0.3915 -0.1568 + 5799TIP3 H272021 10.185 10.296 12.835 -0.8570 0.5755 -1.9787 + 5800TIP3 OH272022 3.803 7.557 14.705 0.1997 0.2865 0.1979 + 5800TIP3 H172023 3.896 7.538 14.718 0.5970 0.6847 -1.7757 + 5800TIP3 H272024 3.785 7.528 14.615 -1.0704 2.0438 -0.1559 + 5801TIP3 OH272025 6.791 7.510 12.981 0.0650 -0.3682 0.3059 + 5801TIP3 H172026 6.700 7.522 12.952 -0.3998 -2.2983 0.8573 + 5801TIP3 H272027 6.815 7.595 13.018 -0.0523 1.5643 -3.5472 + 5802TIP3 OH272028 5.966 10.839 8.538 -0.3345 0.1751 0.2729 + 5802TIP3 H172029 5.924 10.886 8.467 -1.6564 -1.0147 0.2243 + 5802TIP3 H272030 5.998 10.907 8.596 2.8000 1.3277 -2.4630 + 5803TIP3 OH272031 10.903 10.876 13.275 -0.2666 0.2848 0.3256 + 5803TIP3 H172032 10.893 10.854 13.183 -0.6084 1.5136 0.0518 + 5803TIP3 H272033 10.903 10.971 13.278 -0.4166 0.2741 1.6142 + 5804TIP3 OH272034 11.134 7.956 12.811 0.1908 0.0231 0.5741 + 5804TIP3 H172035 11.130 7.981 12.719 0.3415 0.2256 0.6219 + 5804TIP3 H272036 11.208 7.895 12.816 0.7243 0.6733 0.7130 + 5805TIP3 OH272037 6.506 8.827 12.486 0.0326 0.7496 -0.4899 + 5805TIP3 H172038 6.454 8.904 12.461 -0.8919 0.7164 1.1634 + 5805TIP3 H272039 6.594 8.860 12.501 -0.7035 1.8826 1.8287 + 5806TIP3 OH272040 4.819 10.513 13.005 0.2963 0.0444 0.2183 + 5806TIP3 H172041 4.889 10.572 13.034 -1.4566 2.9052 -0.9474 + 5806TIP3 H272042 4.830 10.508 12.910 -0.3776 -0.4683 0.1610 + 5807TIP3 OH272043 3.065 0.174 12.585 0.1202 -0.0980 -0.0216 + 5807TIP3 H172044 3.092 0.083 12.602 -0.7712 -0.5143 -0.7467 + 5807TIP3 H272045 3.127 0.204 12.518 -0.7590 -0.8457 -1.2233 + 5808TIP3 OH272046 6.126 1.706 9.742 -0.0788 0.2071 -0.3525 + 5808TIP3 H172047 6.072 1.775 9.781 -0.0353 0.9359 -1.5238 + 5808TIP3 H272048 6.210 1.713 9.787 -1.3506 -2.0526 2.7247 + 5809TIP3 OH272049 10.006 7.825 13.449 -0.1463 -0.0306 -0.1042 + 5809TIP3 H172050 10.076 7.811 13.386 0.9536 1.5835 0.6866 + 5809TIP3 H272051 10.050 7.862 13.526 -1.6294 -0.6919 1.1151 + 5810TIP3 OH272052 10.972 4.025 9.694 -0.0402 -0.4654 -0.0716 + 5810TIP3 H172053 10.930 4.106 9.664 1.5648 0.9781 1.3753 + 5810TIP3 H272054 10.986 3.974 9.614 0.6570 1.5561 -1.3144 + 5811TIP3 OH272055 2.905 7.716 7.256 0.3383 0.0042 0.0443 + 5811TIP3 H172056 2.846 7.732 7.182 0.5787 -0.4900 -0.2530 + 5811TIP3 H272057 2.887 7.788 7.316 0.9363 1.0484 -0.9848 + 5812TIP3 OH272058 3.271 2.082 8.830 0.0796 -0.1880 -0.4522 + 5812TIP3 H172059 3.201 2.073 8.765 -0.5217 1.1609 -0.0347 + 5812TIP3 H272060 3.322 2.002 8.822 -1.4884 -1.2030 -0.8157 + 5813TIP3 OH272061 4.705 0.436 14.671 0.1746 -0.0791 0.5890 + 5813TIP3 H172062 4.712 0.353 14.717 0.3283 -0.8191 -0.7068 + 5813TIP3 H272063 4.738 0.501 14.732 2.6604 -1.3138 0.6755 + 5814TIP3 OH272064 7.542 2.012 9.905 -0.4314 0.1802 0.1492 + 5814TIP3 H172065 7.448 2.009 9.890 -0.0868 -0.7930 -2.2710 + 5814TIP3 H272066 7.581 2.001 9.819 1.9150 -0.9207 1.2437 + 5815TIP3 OH272067 3.272 8.204 13.033 -0.1516 -0.0632 0.2459 + 5815TIP3 H172068 3.361 8.236 13.018 0.1810 -1.7607 -1.9120 + 5815TIP3 H272069 3.264 8.201 13.128 1.4135 1.8355 0.5138 + 5816TIP3 OH272070 1.356 0.910 8.676 -0.0566 0.0648 -0.1869 + 5816TIP3 H172071 1.367 0.923 8.770 -0.3100 -0.1574 -0.1251 + 5816TIP3 H272072 1.423 0.846 8.653 -0.1911 -0.1076 -0.1015 + 5817TIP3 OH272073 4.368 5.904 7.902 -0.3482 0.7661 0.7908 + 5817TIP3 H172074 4.277 5.875 7.901 -0.1530 0.0710 -0.9576 + 5817TIP3 H272075 4.411 5.850 7.968 -0.0035 -3.1334 -2.2946 + 5818TIP3 OH272076 6.495 5.173 9.270 -0.1984 0.1442 0.2960 + 5818TIP3 H172077 6.471 5.080 9.272 1.2255 -0.2346 0.4951 + 5818TIP3 H272078 6.417 5.218 9.304 -1.2734 -0.8781 -0.7255 + 5819TIP3 OH272079 0.617 10.843 10.286 0.0319 -0.2428 -0.2760 + 5819TIP3 H172080 0.601 10.766 10.341 0.4093 -0.9159 -1.0817 + 5819TIP3 H272081 0.662 10.905 10.344 -1.7141 0.0367 0.8396 + 5820TIP3 OH272082 4.052 1.408 10.566 -0.2432 -0.3706 -0.2866 + 5820TIP3 H172083 4.059 1.342 10.635 1.3523 1.3743 1.3437 + 5820TIP3 H272084 3.966 1.447 10.578 -0.8805 -1.5501 -0.7677 + 5821TIP3 OH272085 7.350 11.417 8.862 -0.0488 -0.0801 -0.4968 + 5821TIP3 H172086 7.315 11.408 8.950 -1.0079 -0.9282 -0.9418 + 5821TIP3 H272087 7.361 11.511 8.850 0.0920 0.0438 0.5191 + 5822TIP3 OH272088 7.397 6.178 13.216 -0.2500 -0.2861 0.2120 + 5822TIP3 H172089 7.450 6.236 13.161 -0.9300 -0.4210 -0.6046 + 5822TIP3 H272090 7.317 6.162 13.165 -0.1481 -1.8135 0.4797 + 5823TIP3 OH272091 10.640 3.437 11.675 0.2679 0.0793 0.3099 + 5823TIP3 H172092 10.558 3.451 11.628 0.0215 -0.1981 0.6533 + 5823TIP3 H272093 10.620 3.457 11.766 0.7018 0.4551 0.3264 + 5824TIP3 OH272094 2.119 9.476 12.183 0.4364 -0.2462 -0.1525 + 5824TIP3 H172095 2.129 9.461 12.089 0.9132 1.2679 -0.3638 + 5824TIP3 H272096 2.112 9.388 12.220 1.2484 -0.9109 -1.4901 + 5825TIP3 OH272097 4.398 1.982 8.553 -0.2755 0.2427 -0.5379 + 5825TIP3 H172098 4.361 2.070 8.548 -0.5122 0.1340 -0.6834 + 5825TIP3 H272099 4.451 1.984 8.633 -1.3773 0.0997 0.2111 + 5826TIP3 OH272100 11.325 4.262 11.051 0.3081 -0.1598 0.1057 + 5826TIP3 H172101 11.394 4.292 11.110 -0.0106 0.2782 0.2556 + 5826TIP3 H272102 11.341 4.168 11.043 1.5967 0.1031 -0.7409 + 5827TIP3 OH272103 11.467 2.858 8.043 -0.1348 -0.3158 -0.4272 + 5827TIP3 H172104 11.470 2.893 8.132 1.1571 1.2058 -1.0323 + 5827TIP3 H272105 11.476 2.763 8.054 -2.0718 -0.3720 1.1504 + 5828TIP3 OH272106 7.553 5.574 12.112 0.1192 0.0021 0.2667 + 5828TIP3 H172107 7.495 5.498 12.112 -2.2261 1.6867 0.4782 + 5828TIP3 H272108 7.557 5.600 12.204 2.3390 -0.8253 0.4588 + 5829TIP3 OH272109 1.127 2.311 9.035 0.7994 -0.2654 0.2752 + 5829TIP3 H172110 1.119 2.330 9.129 -1.7322 1.2613 -0.1579 + 5829TIP3 H272111 1.068 2.238 9.020 0.3773 0.1826 -0.2926 + 5830TIP3 OH272112 6.124 10.840 13.011 0.3267 -0.2048 -0.3267 + 5830TIP3 H172113 6.134 10.921 12.962 -1.1057 -1.3568 -2.7282 + 5830TIP3 H272114 6.053 10.858 13.072 0.1319 0.4146 -0.7226 + 5831TIP3 OH272115 4.619 2.319 11.124 0.1970 -0.2176 -0.8143 + 5831TIP3 H172116 4.706 2.343 11.091 0.1941 1.5807 0.3290 + 5831TIP3 H272117 4.564 2.317 11.045 1.1930 -1.0679 -1.5152 + 5832TIP3 OH272118 9.907 1.290 13.935 0.4302 0.3240 -1.0857 + 5832TIP3 H172119 9.997 1.261 13.951 0.4676 0.7797 -0.4200 + 5832TIP3 H272120 9.852 1.217 13.964 0.5578 0.4475 -0.5198 + 5833TIP3 OH272121 4.362 11.095 9.750 -0.0966 -0.5222 -0.4165 + 5833TIP3 H172122 4.309 11.174 9.733 2.0755 1.2757 0.7001 + 5833TIP3 H272123 4.297 11.027 9.770 -2.0409 1.8016 1.9648 + 5834TIP3 OH272124 8.592 2.006 14.869 -0.2856 -0.1661 -0.1035 + 5834TIP3 H172125 8.548 2.051 14.942 0.6470 0.3170 0.1803 + 5834TIP3 H272126 8.685 2.026 14.882 -0.0295 -0.7813 -0.9520 + 5835TIP3 OH272127 2.829 9.130 10.855 0.2697 0.7176 0.1796 + 5835TIP3 H172128 2.819 9.135 10.760 -1.2246 -0.7514 0.2214 + 5835TIP3 H272129 2.916 9.166 10.871 1.5275 -1.0959 -1.9671 + 5836TIP3 OH272130 9.858 0.487 10.657 0.4556 0.0408 0.2128 + 5836TIP3 H172131 9.892 0.441 10.581 -0.4145 -0.3175 0.0286 + 5836TIP3 H272132 9.824 0.418 10.714 0.7515 0.3352 0.7520 + 5837TIP3 OH272133 1.985 0.869 11.782 0.3513 0.1151 -1.0645 + 5837TIP3 H172134 2.063 0.924 11.779 1.9449 -1.9778 -0.3555 + 5837TIP3 H272135 1.953 0.877 11.872 -0.0299 0.6377 -1.2398 + 5838TIP3 OH272136 2.649 2.185 9.176 0.0591 -0.7294 0.0726 + 5838TIP3 H172137 2.562 2.197 9.138 1.3678 -0.4894 -3.1363 + 5838TIP3 H272138 2.698 2.263 9.149 1.1022 -0.4245 2.5613 + 5839TIP3 OH272139 2.415 9.184 10.527 0.4169 0.3074 0.3645 + 5839TIP3 H172140 2.422 9.269 10.482 0.1773 1.1935 1.9117 + 5839TIP3 H272141 2.469 9.125 10.475 1.5431 1.6962 -0.1241 + 5840TIP3 OH272142 0.301 3.875 9.876 -0.5058 -0.3430 -0.1862 + 5840TIP3 H172143 0.349 3.815 9.932 -3.1401 -1.0516 1.4993 + 5840TIP3 H272144 0.325 3.962 9.908 0.6170 -0.6055 -0.2757 + 5841TIP3 OH272145 5.056 9.249 13.579 -0.6034 0.4485 0.3396 + 5841TIP3 H172146 4.975 9.212 13.615 0.7713 -2.9823 0.3622 + 5841TIP3 H272147 5.061 9.337 13.615 -4.9454 1.3557 -0.7876 + 5842TIP3 OH272148 0.248 8.723 10.777 0.0182 -0.1590 0.4195 + 5842TIP3 H172149 0.168 8.676 10.801 -0.4842 0.6881 0.4482 + 5842TIP3 H272150 0.319 8.669 10.812 -0.6337 0.2025 2.4420 + 5843TIP3 OH272151 5.058 0.331 13.888 -0.3722 -0.4656 -0.5171 + 5843TIP3 H172152 5.002 0.266 13.929 -0.0999 -0.1909 0.3124 + 5843TIP3 H272153 5.010 0.413 13.894 0.9427 0.2093 2.1343 + 5844TIP3 OH272154 9.506 4.532 10.958 0.0094 0.1680 0.3031 + 5844TIP3 H172155 9.441 4.469 10.926 0.0725 -0.2915 1.0699 + 5844TIP3 H272156 9.511 4.597 10.888 -0.0084 -0.7060 -0.5436 + 5845TIP3 OH272157 3.485 8.854 9.833 0.4552 -0.1807 0.3784 + 5845TIP3 H172158 3.400 8.826 9.867 -0.3275 1.4785 -0.1061 + 5845TIP3 H272159 3.518 8.917 9.898 1.0042 -0.3154 0.2367 + 5846TIP3 OH272160 3.149 5.199 8.855 -0.6944 -0.4577 0.0913 + 5846TIP3 H172161 3.239 5.167 8.867 0.1918 1.7370 -0.1884 + 5846TIP3 H272162 3.101 5.163 8.930 0.3116 -1.9101 0.0967 + 5847TIP3 OH272163 10.292 4.507 9.791 -0.1681 -0.9374 -0.0301 + 5847TIP3 H172164 10.217 4.451 9.769 -0.0946 -0.7381 -0.8095 + 5847TIP3 H272165 10.365 4.445 9.804 -0.0514 -1.0276 -1.0376 + 5848TIP3 OH272166 7.047 1.269 9.763 -0.3914 0.1513 0.0929 + 5848TIP3 H172167 6.978 1.321 9.804 -1.3298 -0.5938 -0.4922 + 5848TIP3 H272168 7.044 1.185 9.810 -1.2216 -0.5755 -1.1922 + 5849TIP3 OH272169 6.549 11.396 14.509 -0.4526 -0.4334 -0.2262 + 5849TIP3 H172170 6.615 11.445 14.461 0.2076 -1.5341 -0.4560 + 5849TIP3 H272171 6.589 11.377 14.594 -1.4481 1.1183 0.6537 + 5850TIP3 OH272172 2.289 0.877 11.810 -0.1271 -0.1973 0.0933 + 5850TIP3 H172173 2.380 0.851 11.792 0.3012 0.9694 0.4543 + 5850TIP3 H272174 2.244 0.795 11.828 0.6198 -0.9015 -1.0607 + 5851TIP3 OH272175 6.697 9.954 12.317 -0.1936 -0.7356 -0.0161 + 5851TIP3 H172176 6.721 10.011 12.391 1.9461 -0.0216 -1.1721 + 5851TIP3 H272177 6.648 10.011 12.258 -0.8898 -0.9994 0.2932 + 5852TIP3 OH272178 4.537 3.367 10.872 0.7270 -0.7028 -0.4001 + 5852TIP3 H172179 4.505 3.315 10.799 -0.9640 0.7338 -0.7318 + 5852TIP3 H272180 4.476 3.439 10.880 3.5814 1.9728 -0.7325 + 5853TIP3 OH272181 0.209 5.854 10.187 0.6327 0.4434 -0.2752 + 5853TIP3 H172182 0.140 5.917 10.168 -0.6837 -1.0794 -0.7639 + 5853TIP3 H272183 0.235 5.873 10.277 -0.8285 0.6815 0.1210 + 5854TIP3 OH272184 0.488 9.327 8.770 -0.2996 -0.2293 0.0136 + 5854TIP3 H172185 0.467 9.405 8.718 0.5781 -0.6545 -1.0122 + 5854TIP3 H272186 0.534 9.361 8.846 -2.7153 0.5283 1.2630 + 5855TIP3 OH272187 7.137 9.590 13.581 -0.6603 0.4312 -0.3993 + 5855TIP3 H172188 7.140 9.515 13.640 -0.2183 -0.7046 -1.7907 + 5855TIP3 H272189 7.203 9.650 13.614 -1.3736 0.4494 1.0383 + 5856TIP3 OH272190 10.993 3.145 8.282 -0.3349 0.0607 0.4591 + 5856TIP3 H172191 11.049 3.067 8.281 0.9585 0.9123 1.7964 + 5856TIP3 H272192 10.940 3.137 8.203 2.9250 0.0892 -1.9334 + 5857TIP3 OH272193 0.213 4.719 9.524 -0.1584 0.1936 0.0097 + 5857TIP3 H172194 0.222 4.802 9.476 1.3653 0.8035 1.2470 + 5857TIP3 H272195 0.291 4.669 9.499 -1.0123 -0.8408 -0.6332 + 5858TIP3 OH272196 2.289 7.010 9.053 0.3543 0.1982 -0.1621 + 5858TIP3 H172197 2.260 6.992 9.143 -1.6062 -0.8524 -0.9463 + 5858TIP3 H272198 2.282 6.925 9.009 0.2108 0.9217 -1.5696 + 5859TIP3 OH272199 6.605 1.236 9.325 0.0052 0.2369 -0.0657 + 5859TIP3 H172200 6.541 1.164 9.320 -0.7018 0.8638 -0.1308 + 5859TIP3 H272201 6.552 1.315 9.329 0.7848 0.7593 0.0592 + 5860TIP3 OH272202 5.910 9.797 15.123 -0.4881 0.4442 -0.5551 + 5860TIP3 H172203 5.977 9.861 15.146 -0.1523 -0.2740 0.5712 + 5860TIP3 H272204 5.855 9.841 15.059 1.8949 0.5807 -2.6642 + 5861TIP3 OH272205 0.467 11.519 13.341 -0.2215 -0.3492 0.1591 + 5861TIP3 H172206 0.390 11.488 13.388 0.2713 -0.1899 1.0925 + 5861TIP3 H272207 0.518 11.568 13.406 1.7543 -2.2508 0.1705 + 5862TIP3 OH272208 3.224 2.667 9.278 0.5005 0.2048 -0.0222 + 5862TIP3 H172209 3.272 2.594 9.239 0.1519 0.3716 -0.7789 + 5862TIP3 H272210 3.167 2.627 9.344 -1.0723 -0.4681 -1.7017 + 5863TIP3 OH272211 0.847 2.907 10.686 0.0579 0.8237 0.2953 + 5863TIP3 H172212 0.797 2.841 10.734 -0.4527 0.3425 -0.8818 + 5863TIP3 H272213 0.936 2.871 10.681 -0.0595 0.5449 0.2477 + 5864TIP3 OH272214 6.052 0.280 12.373 -0.6896 0.1435 0.2011 + 5864TIP3 H172215 5.969 0.302 12.331 -0.7573 -0.4987 -0.0154 + 5864TIP3 H272216 6.046 0.322 12.459 -1.1783 0.2241 0.1348 + 5865TIP3 OH272217 4.900 4.513 9.082 -0.3533 -0.3870 0.4197 + 5865TIP3 H172218 4.897 4.425 9.120 0.3395 -1.2583 -1.4262 + 5865TIP3 H272219 4.992 4.527 9.063 -0.3752 1.0254 1.2324 + 5866TIP3 OH272220 6.004 0.973 7.817 -0.1040 -0.1246 -0.3944 + 5866TIP3 H172221 5.938 0.913 7.781 -1.7712 0.9282 0.7816 + 5866TIP3 H272222 5.972 0.994 7.905 1.6024 0.7536 0.0485 + 5867TIP3 OH272223 4.372 8.009 8.926 -0.3166 -0.4934 0.0604 + 5867TIP3 H172224 4.336 7.975 8.844 0.6185 0.3504 -0.7189 + 5867TIP3 H272225 4.296 8.018 8.983 -1.4039 1.2691 -1.5367 + 5868TIP3 OH272226 4.566 10.245 15.035 -0.0214 -0.2982 0.1404 + 5868TIP3 H172227 4.652 10.208 15.051 -0.3170 -1.5508 -1.0527 + 5868TIP3 H272228 4.573 10.335 15.068 1.3262 -0.7566 1.2226 + 5869TIP3 OH272229 0.814 1.202 13.871 0.4345 0.0989 -0.2690 + 5869TIP3 H172230 0.832 1.129 13.932 1.5623 1.5177 1.1839 + 5869TIP3 H272231 0.816 1.280 13.926 -1.6940 1.1865 -1.6253 + 5870TIP3 OH272232 8.048 10.419 13.167 -0.0192 -0.5518 -0.0801 + 5870TIP3 H172233 8.001 10.347 13.125 -1.5595 0.6940 -0.5770 + 5870TIP3 H272234 8.068 10.480 13.095 1.2347 -0.4494 0.3359 + 5871TIP3 OH272235 9.575 1.714 13.906 0.0209 -0.3138 -0.1433 + 5871TIP3 H172236 9.491 1.727 13.862 0.2157 -0.4150 -0.5546 + 5871TIP3 H272237 9.593 1.797 13.950 0.9070 0.6087 -2.1305 + 5872TIP3 OH272238 7.005 1.717 13.725 -0.3588 -0.0299 -0.2113 + 5872TIP3 H172239 7.001 1.797 13.778 1.6039 -1.4991 2.3262 + 5872TIP3 H272240 6.990 1.646 13.787 -0.4193 -1.7608 -2.1185 + 5873TIP3 OH272241 2.567 2.715 11.119 -0.1372 0.0702 -0.5092 + 5873TIP3 H172242 2.495 2.748 11.066 -0.9505 1.3613 1.2648 + 5873TIP3 H272243 2.567 2.620 11.105 -2.1845 0.0439 -0.5890 + 5874TIP3 OH272244 7.268 9.322 14.468 -0.5823 -0.4295 -0.3317 + 5874TIP3 H172245 7.291 9.278 14.550 -0.6630 -0.4602 -0.3255 + 5874TIP3 H272246 7.275 9.416 14.488 -0.1838 -0.4424 -0.4097 + 5875TIP3 OH272247 3.294 2.229 14.351 -0.4010 0.3350 -0.5236 + 5875TIP3 H172248 3.384 2.206 14.330 0.1392 2.0720 -0.2639 + 5875TIP3 H272249 3.298 2.262 14.441 -1.3153 0.3371 -0.4685 + 5876TIP3 OH272250 7.419 4.898 13.060 0.2254 0.8196 -0.3891 + 5876TIP3 H172251 7.391 4.948 12.983 -2.5129 0.3564 0.1978 + 5876TIP3 H272252 7.367 4.818 13.056 0.7332 0.3679 1.4495 + 5877TIP3 OH272253 3.541 10.147 10.445 -0.2321 -0.3543 0.1618 + 5877TIP3 H172254 3.559 10.068 10.394 2.4224 1.2282 -1.5950 + 5877TIP3 H272255 3.609 10.149 10.512 0.0902 0.7175 -0.1796 + 5878TIP3 OH272256 5.105 0.111 12.458 0.5761 -0.1633 0.1197 + 5878TIP3 H172257 5.148 0.030 12.485 0.8124 0.7565 2.8108 + 5878TIP3 H272258 5.178 0.171 12.440 0.3951 -0.1930 -0.7570 + 5879TIP3 OH272259 6.140 4.284 9.534 -0.0873 -0.4181 -0.3708 + 5879TIP3 H172260 6.218 4.338 9.522 0.9287 -1.8209 -0.3268 + 5879TIP3 H272261 6.135 4.231 9.454 -0.5964 -0.8288 -0.0720 + 5880TIP3 OH272262 0.366 4.750 10.986 -0.0210 0.6278 0.0190 + 5880TIP3 H172263 0.305 4.678 11.000 -0.2895 0.9436 0.4900 + 5880TIP3 H272264 0.349 4.811 11.058 1.7373 0.1223 0.9159 + 5881TIP3 OH272265 9.363 9.410 8.773 -0.3948 0.3175 -0.2985 + 5881TIP3 H172266 9.273 9.422 8.804 -0.2473 -1.5456 1.0050 + 5881TIP3 H272267 9.385 9.321 8.798 1.9981 0.8916 -0.1718 + 5882TIP3 OH272268 3.691 2.392 14.225 0.2759 0.6390 -0.4285 + 5882TIP3 H172269 3.701 2.359 14.135 0.2535 -1.8864 0.4223 + 5882TIP3 H272270 3.602 2.426 14.228 -0.0480 -0.1113 -1.1333 + 5883TIP3 OH272271 0.113 10.950 9.017 -0.3274 0.6693 0.2969 + 5883TIP3 H172272 0.170 10.875 9.035 -1.1180 -0.1680 -0.5870 + 5883TIP3 H272273 0.174 11.018 8.988 0.1402 -1.1072 -3.5390 + 5884TIP3 OH272274 0.305 2.318 11.010 -0.0494 -0.0491 -0.4332 + 5884TIP3 H172275 0.352 2.347 10.931 0.9378 0.5405 0.3492 + 5884TIP3 H272276 0.273 2.231 10.988 1.2839 -0.4156 -1.0720 + 5885TIP3 OH272277 5.458 4.610 12.193 -0.3610 -0.1482 -0.2696 + 5885TIP3 H172278 5.527 4.552 12.226 -2.4925 -2.0955 1.1071 + 5885TIP3 H272279 5.399 4.551 12.145 -0.8823 1.5126 -1.7528 + 5886TIP3 OH272280 10.253 1.443 12.134 -0.0388 0.1868 0.4145 + 5886TIP3 H172281 10.178 1.465 12.190 -0.6975 1.3532 -0.8611 + 5886TIP3 H272282 10.311 1.519 12.142 -0.3255 0.5438 -0.7554 + 5887TIP3 OH272283 9.558 3.718 8.616 -0.1752 -0.1014 0.5460 + 5887TIP3 H172284 9.565 3.635 8.571 -0.6201 0.2579 -0.2021 + 5887TIP3 H272285 9.648 3.737 8.646 0.4222 0.3140 -1.3857 + 5888TIP3 OH272286 1.620 6.904 7.443 -0.2307 0.3951 -0.7888 + 5888TIP3 H172287 1.610 6.813 7.471 -1.1864 0.7487 0.0797 + 5888TIP3 H272288 1.550 6.917 7.379 -0.6475 0.7573 -0.2681 + 5889TIP3 OH272289 10.980 0.663 12.978 -0.0257 0.5804 0.1406 + 5889TIP3 H172290 10.967 0.686 12.886 1.3236 -0.1410 -0.2544 + 5889TIP3 H272291 11.067 0.623 12.981 0.1203 0.9524 1.8022 + 5890TIP3 OH272292 6.428 2.851 9.745 0.1067 -0.0237 -0.1291 + 5890TIP3 H172293 6.503 2.860 9.803 0.0284 0.1401 -0.0538 + 5890TIP3 H272294 6.352 2.851 9.803 -0.2089 3.1693 -0.3888 + 5891TIP3 OH272295 8.334 6.806 11.791 0.0511 -0.0897 -0.2301 + 5891TIP3 H172296 8.419 6.794 11.832 -0.2727 -0.4271 0.3611 + 5891TIP3 H272297 8.306 6.894 11.818 -0.5236 -0.6302 0.9587 + 5892TIP3 OH272298 2.279 7.346 7.661 0.6546 0.3868 -0.1742 + 5892TIP3 H172299 2.289 7.255 7.633 -0.3682 0.5218 -1.0697 + 5892TIP3 H272300 2.366 7.384 7.651 0.4811 0.3076 -2.9666 + 5893TIP3 OH272301 4.886 7.152 10.439 -0.0547 0.2339 -0.5998 + 5893TIP3 H172302 4.893 7.178 10.531 -1.1050 -0.1668 -0.3925 + 5893TIP3 H272303 4.871 7.234 10.392 0.8036 0.4794 -0.4604 + 5894TIP3 OH272304 3.962 9.502 8.301 -0.1103 -0.2334 0.2993 + 5894TIP3 H172305 3.888 9.494 8.361 -0.6472 -2.0607 -0.5392 + 5894TIP3 H272306 3.928 9.553 8.228 -0.3469 -0.4793 0.2343 + 5895TIP3 OH272307 2.320 11.166 14.609 -0.0795 -0.2278 0.2401 + 5895TIP3 H172308 2.393 11.120 14.650 -1.9605 -0.3762 3.8693 + 5895TIP3 H272309 2.278 11.099 14.555 0.8247 -0.9509 0.4078 + 5896TIP3 OH272310 4.238 7.835 10.110 0.0304 -0.0383 0.2011 + 5896TIP3 H172311 4.228 7.893 10.035 -1.0364 -0.6371 -0.1433 + 5896TIP3 H272312 4.303 7.878 10.165 1.8387 -0.2316 -1.6697 + 5897TIP3 OH272313 6.010 7.631 6.515 -0.3496 0.5403 -0.4477 + 5897TIP3 H172314 6.005 7.544 6.476 0.0820 0.3576 -0.1024 + 5897TIP3 H272315 6.101 7.659 6.500 -0.6316 1.1676 -1.0601 + 5898TIP3 OH272316 1.615 7.220 12.827 -0.1531 -0.4127 -0.0154 + 5898TIP3 H172317 1.549 7.242 12.893 -1.8330 -0.2012 -1.6939 + 5898TIP3 H272318 1.658 7.142 12.862 -2.5924 -1.6984 0.3182 + 5899TIP3 OH272319 1.620 9.444 10.253 0.3267 -0.3532 0.5194 + 5899TIP3 H172320 1.634 9.355 10.220 0.3897 -0.1330 -0.0473 + 5899TIP3 H272321 1.702 9.489 10.238 -0.5606 0.6452 -1.9041 + 5900TIP3 OH272322 10.937 6.063 13.201 0.1518 0.2592 -0.3562 + 5900TIP3 H172323 10.984 6.139 13.235 2.2187 -1.1201 0.0578 + 5900TIP3 H272324 10.889 6.028 13.276 1.1824 -0.2330 0.0956 + 5901TIP3 OH272325 11.181 9.932 8.360 -0.2489 0.5763 -0.8111 + 5901TIP3 H172326 11.132 9.849 8.358 -1.6258 1.3184 0.0894 + 5901TIP3 H272327 11.200 9.945 8.453 0.0256 1.2238 -0.9554 + 5902TIP3 OH272328 1.980 0.233 8.952 0.0540 0.1590 -0.2190 + 5902TIP3 H172329 1.891 0.263 8.936 0.0413 -0.2747 -1.0233 + 5902TIP3 H272330 1.970 0.141 8.977 0.2635 0.1191 -0.2793 + 5903TIP3 OH272331 8.083 10.512 12.668 -0.0557 -0.1269 -0.5622 + 5903TIP3 H172332 8.118 10.465 12.592 -0.1922 0.4736 -1.0033 + 5903TIP3 H272333 7.989 10.516 12.652 -0.0168 0.5333 -0.6732 + 5904TIP3 OH272334 2.316 10.378 12.753 0.0627 0.1837 0.4855 + 5904TIP3 H172335 2.253 10.320 12.711 1.3837 -0.8661 -0.0964 + 5904TIP3 H272336 2.333 10.338 12.839 -0.4089 0.7243 0.8369 + 5905TIP3 OH272337 8.269 2.356 9.981 -0.2160 0.2486 0.2111 + 5905TIP3 H172338 8.229 2.415 10.045 -1.1856 -1.2868 1.0714 + 5905TIP3 H272339 8.198 2.331 9.922 -0.6096 -2.3576 1.6452 + 5906TIP3 OH272340 9.385 1.493 9.730 -0.6683 -0.0881 -0.6017 + 5906TIP3 H172341 9.351 1.414 9.689 -0.3439 0.1864 -1.3993 + 5906TIP3 H272342 9.458 1.520 9.675 0.8222 -0.6118 1.0281 + 5907TIP3 OH272343 10.664 4.295 15.236 -0.8957 -0.1899 -0.0572 + 5907TIP3 H172344 10.589 4.314 15.292 -0.1552 1.2994 0.4897 + 5907TIP3 H272345 10.680 4.377 15.189 -0.0930 -0.7222 -0.7322 + 5908TIP3 OH272346 3.241 4.473 11.584 0.0108 0.4791 -0.0916 + 5908TIP3 H172347 3.145 4.479 11.588 -0.0483 -0.8034 1.0046 + 5908TIP3 H272348 3.271 4.503 11.670 0.6996 1.9003 -0.7778 + 5909TIP3 OH272349 10.905 2.061 13.129 0.3167 -0.1293 0.2508 + 5909TIP3 H172350 10.935 2.085 13.041 2.6124 -0.2973 0.9469 + 5909TIP3 H272351 10.979 2.015 13.169 -0.9471 -0.7336 2.0213 + 5910TIP3 OH272352 1.119 10.209 7.779 0.6737 0.5557 0.5863 + 5910TIP3 H172353 1.196 10.241 7.826 1.9594 1.2911 -1.8617 + 5910TIP3 H272354 1.153 10.175 7.696 -1.6620 1.2940 -0.7771 + 5911TIP3 OH272355 5.866 3.975 14.838 0.2147 -0.2573 0.6781 + 5911TIP3 H172356 5.958 3.994 14.852 0.3683 -0.2988 -0.2640 + 5911TIP3 H272357 5.825 4.061 14.827 0.2386 -0.2703 0.4916 + 5912TIP3 OH272358 3.479 2.811 7.878 0.2455 -0.1458 -0.4476 + 5912TIP3 H172359 3.465 2.732 7.826 0.8055 1.5193 -3.3379 + 5912TIP3 H272360 3.559 2.849 7.843 -0.8467 2.5298 -0.3229 + 5913TIP3 OH272361 7.980 8.946 14.614 0.3729 -0.4734 -0.4939 + 5913TIP3 H172362 7.945 8.859 14.636 0.5650 -0.4435 -0.0679 + 5913TIP3 H272363 8.049 8.962 14.679 -0.4014 0.4675 0.1323 + 5914TIP3 OH272364 1.547 2.828 12.443 -0.2742 0.2714 0.3137 + 5914TIP3 H172365 1.494 2.839 12.522 -0.4993 2.4007 -0.0513 + 5914TIP3 H272366 1.563 2.734 12.436 -6.2936 -1.1027 -0.9937 + 5915TIP3 OH272367 5.657 7.769 8.555 0.0792 -0.3840 -0.2133 + 5915TIP3 H172368 5.591 7.795 8.491 1.0780 0.2360 -1.0210 + 5915TIP3 H272369 5.695 7.689 8.520 0.0574 -0.4971 0.0211 + 5916TIP3 OH272370 8.243 2.935 14.278 -0.8593 0.3420 0.0543 + 5916TIP3 H172371 8.249 2.961 14.370 -0.6169 1.7679 -0.3312 + 5916TIP3 H272372 8.151 2.947 14.256 -0.6666 1.4037 -0.2457 + 5917TIP3 OH272373 0.658 5.575 13.518 0.2571 0.0477 -0.5415 + 5917TIP3 H172374 0.590 5.641 13.532 0.6715 0.1249 1.4100 + 5917TIP3 H272375 0.710 5.609 13.446 -0.4749 1.0602 -0.6158 + 5918TIP3 OH272376 9.496 4.812 14.438 0.1653 -0.2616 0.0377 + 5918TIP3 H172377 9.467 4.875 14.504 1.8905 1.0416 -0.3882 + 5918TIP3 H272378 9.591 4.812 14.444 0.2911 -1.3461 -1.3395 + 5919TIP3 OH272379 4.478 9.377 9.101 -0.5987 0.6425 -0.5148 + 5919TIP3 H172380 4.460 9.470 9.109 -0.6923 0.9024 -2.9016 + 5919TIP3 H272381 4.500 9.348 9.190 -0.2624 2.9817 0.2235 + 5920TIP3 OH272382 3.102 0.274 9.855 0.3133 -0.1693 0.6448 + 5920TIP3 H172383 3.079 0.362 9.887 -2.5869 0.1145 -1.7627 + 5920TIP3 H272384 3.177 0.289 9.797 -0.0066 0.7212 0.4374 + 5921TIP3 OH272385 11.011 1.145 7.435 0.3550 0.0504 0.3538 + 5921TIP3 H172386 11.060 1.066 7.415 -0.2315 -0.1703 -0.2660 + 5921TIP3 H272387 11.078 1.212 7.449 0.8590 0.0241 -1.5977 + 5922TIP3 OH272388 1.441 0.662 8.511 0.0648 -0.8268 -0.3366 + 5922TIP3 H172389 1.374 0.685 8.447 -0.7713 -2.6982 -0.2034 + 5922TIP3 H272390 1.489 0.589 8.471 -0.4078 -1.9654 1.0542 + 5923TIP3 OH272391 7.269 8.813 13.407 -0.2472 0.2821 0.4190 + 5923TIP3 H172392 7.317 8.886 13.368 -0.6842 1.7073 2.3909 + 5923TIP3 H272393 7.177 8.834 13.393 -0.4106 0.7498 1.9875 + 5924TIP3 OH272394 4.985 2.507 13.819 -0.5785 -0.3317 -0.2197 + 5924TIP3 H172395 5.009 2.535 13.731 -1.5915 0.6847 -0.2009 + 5924TIP3 H272396 5.017 2.578 13.875 0.6682 -1.2868 0.3329 + 5925TIP3 OH272397 1.805 0.786 11.555 -0.1843 -0.6110 -0.1555 + 5925TIP3 H172398 1.870 0.783 11.625 -0.3705 -1.0281 0.0097 + 5925TIP3 H272399 1.724 0.755 11.597 -1.0057 1.7744 0.1765 + 5926TIP3 OH272400 0.741 4.172 8.772 0.0530 0.0396 0.2891 + 5926TIP3 H172401 0.657 4.209 8.798 0.1288 -0.0362 0.6470 + 5926TIP3 H272402 0.724 4.130 8.687 0.1015 1.4159 -0.4342 + 5927TIP3 OH272403 5.144 6.894 10.860 0.4295 -0.5426 -0.2954 + 5927TIP3 H172404 5.173 6.975 10.901 1.4273 0.4075 -2.6621 + 5927TIP3 H272405 5.226 6.848 10.837 -0.1146 -1.9973 0.5368 + 5928TIP3 OH272406 11.101 9.478 9.503 0.3078 -0.2517 0.0449 + 5928TIP3 H172407 11.056 9.400 9.536 -0.4453 0.0102 -0.3497 + 5928TIP3 H272408 11.182 9.482 9.555 -0.9840 0.3318 2.1340 + 5929TIP3 OH272409 8.542 4.995 9.914 -0.1451 -0.5852 -0.3827 + 5929TIP3 H172410 8.466 4.955 9.957 -0.4099 1.0004 0.7304 + 5929TIP3 H272411 8.567 4.933 9.846 -1.5653 -1.8038 0.1544 + 5930TIP3 OH272412 4.982 6.312 13.172 -0.5178 0.1020 0.2070 + 5930TIP3 H172413 4.964 6.219 13.163 -0.2037 0.1090 -0.4965 + 5930TIP3 H272414 5.076 6.321 13.157 -0.5319 0.5200 0.3468 + 5931TIP3 OH272415 10.763 8.244 10.713 0.3311 0.1988 0.1713 + 5931TIP3 H172416 10.818 8.292 10.652 -0.0051 0.8445 0.3569 + 5931TIP3 H272417 10.701 8.310 10.746 0.0362 -0.3019 0.6440 + 5932TIP3 OH272418 2.289 10.863 9.429 0.3702 0.2808 0.7836 + 5932TIP3 H172419 2.254 10.775 9.418 0.8614 0.2742 -1.3259 + 5932TIP3 H272420 2.377 10.858 9.392 0.9755 1.3127 2.0319 + 5933TIP3 OH272421 7.452 5.148 8.615 -0.0244 0.0014 -0.2734 + 5933TIP3 H172422 7.399 5.094 8.673 -0.1662 0.8840 0.4434 + 5933TIP3 H272423 7.390 5.211 8.577 0.5417 1.3178 0.9049 + 5934TIP3 OH272424 0.572 9.573 9.587 0.6417 0.1270 -0.1504 + 5934TIP3 H172425 0.492 9.581 9.639 -0.8462 -0.8306 -2.1456 + 5934TIP3 H272426 0.562 9.636 9.516 1.9642 0.4273 -0.0966 + 5935TIP3 OH272427 8.469 3.946 11.762 -0.0045 -0.0146 0.0254 + 5935TIP3 H172428 8.542 3.921 11.706 0.5167 -1.1203 1.1436 + 5935TIP3 H272429 8.401 3.976 11.701 0.1007 -2.2679 -1.2885 + 5936TIP3 OH272430 1.229 11.087 12.995 0.1587 -0.6858 0.3924 + 5936TIP3 H172431 1.164 11.019 13.012 -0.0217 0.1469 3.5671 + 5936TIP3 H272432 1.191 11.167 13.031 1.3881 0.6333 -1.0769 + 5937TIP3 OH272433 3.608 1.632 15.186 -0.4756 0.4267 0.3175 + 5937TIP3 H172434 3.589 1.544 15.153 -1.0549 0.7521 -0.2461 + 5937TIP3 H272435 3.639 1.618 15.275 2.4649 -0.6106 -0.7341 + 5938TIP3 OH272436 1.662 7.257 8.247 -0.3907 0.9303 -0.2046 + 5938TIP3 H172437 1.679 7.237 8.155 -2.7539 -0.2872 -0.4731 + 5938TIP3 H272438 1.678 7.175 8.293 2.1606 1.8857 0.7744 + 5939TIP3 OH272439 8.515 5.715 8.121 -0.1320 0.6884 0.0224 + 5939TIP3 H172440 8.422 5.707 8.143 0.3097 1.4679 2.5013 + 5939TIP3 H272441 8.555 5.636 8.157 0.1288 0.0431 -1.5920 + 5940TIP3 OH272442 1.893 8.987 12.998 -0.9799 -0.4221 -0.0213 + 5940TIP3 H172443 1.814 9.032 12.968 -1.0733 -1.4146 -1.3524 + 5940TIP3 H272444 1.861 8.919 13.057 -1.0390 -0.2751 0.1174 + 5941TIP3 OH272445 5.960 6.008 11.131 0.0611 0.4194 -0.2431 + 5941TIP3 H172446 5.887 5.964 11.173 -0.5124 0.3748 -1.2462 + 5941TIP3 H272447 5.993 6.069 11.197 -2.5150 2.3300 -0.5657 + 5942TIP3 OH272448 1.103 6.290 11.291 -0.2454 0.3084 0.1439 + 5942TIP3 H172449 1.180 6.252 11.249 -0.6184 -0.1565 -0.1211 + 5942TIP3 H272450 1.130 6.303 11.382 0.0017 -0.2727 0.1581 + 5943TIP3 OH272451 4.312 4.874 13.878 -0.2306 -0.4535 -0.6977 + 5943TIP3 H172452 4.290 4.927 13.801 1.4491 1.1961 -0.0975 + 5943TIP3 H272453 4.391 4.826 13.853 1.6982 1.8169 0.6470 + 5944TIP3 OH272454 9.923 4.304 10.596 -0.6199 0.2555 0.0866 + 5944TIP3 H172455 9.953 4.379 10.545 1.5251 0.8052 1.9811 + 5944TIP3 H272456 9.845 4.273 10.550 -0.7799 2.7857 -1.5221 + 5945TIP3 OH272457 3.031 1.959 14.177 0.2498 -0.5547 -0.2062 + 5945TIP3 H172458 2.988 2.001 14.251 1.1406 0.1159 -0.0482 + 5945TIP3 H272459 2.964 1.958 14.108 -0.0279 0.4770 0.0236 + 5946TIP3 OH272460 4.218 3.182 12.949 0.1211 0.2779 0.0154 + 5946TIP3 H172461 4.200 3.142 13.034 1.8560 0.3388 0.4468 + 5946TIP3 H272462 4.298 3.232 12.962 1.0830 -0.6215 -1.9194 + 5947TIP3 OH272463 7.373 6.882 14.006 0.4503 -0.5346 -0.1539 + 5947TIP3 H172464 7.376 6.857 14.098 0.6943 -0.1801 -0.0640 + 5947TIP3 H272465 7.405 6.972 14.004 -0.8095 -0.0685 -0.4205 + 5948TIP3 OH272466 7.007 10.827 11.003 -1.2249 -0.4869 -0.3286 + 5948TIP3 H172467 7.008 10.750 10.946 -0.3465 -0.2052 -0.7072 + 5948TIP3 H272468 6.930 10.877 10.974 -0.9444 -0.4792 -1.0881 + 5949TIP3 OH272469 2.005 5.530 9.301 0.1985 -0.1989 -0.0765 + 5949TIP3 H172470 1.996 5.521 9.396 1.6269 -0.7574 0.0243 + 5949TIP3 H272471 2.096 5.555 9.287 -0.1635 0.5341 -1.2705 + 5950TIP3 OH272472 0.286 5.908 11.016 0.5052 -1.1287 0.0975 + 5950TIP3 H172473 0.202 5.950 11.034 0.6009 -1.1264 0.5720 + 5950TIP3 H272474 0.344 5.979 10.990 0.0565 -1.2798 -1.4236 + 5951TIP3 OH272475 9.698 7.764 9.339 -0.3524 -0.5575 -0.6163 + 5951TIP3 H172476 9.689 7.762 9.435 -1.4156 -1.2334 -0.7086 + 5951TIP3 H272477 9.691 7.672 9.313 0.4326 -0.4288 -1.3131 + 5952TIP3 OH272478 7.671 7.219 11.312 0.0981 -0.1210 0.0058 + 5952TIP3 H172479 7.648 7.309 11.290 2.3154 0.9715 1.8310 + 5952TIP3 H272480 7.623 7.201 11.393 1.3709 0.2364 0.8551 + 5953TIP3 OH272481 2.950 11.102 13.199 0.2178 -0.3950 -0.2610 + 5953TIP3 H172482 3.012 11.135 13.264 -0.4580 2.9851 -1.1246 + 5953TIP3 H272483 2.865 11.108 13.242 -0.0990 0.7615 -0.9869 + 5954TIP3 OH272484 0.366 5.433 14.418 0.2791 -0.0419 -0.1560 + 5954TIP3 H172485 0.381 5.446 14.325 -2.0489 0.6841 -0.5022 + 5954TIP3 H272486 0.272 5.414 14.424 0.4770 -0.5778 1.9927 + 5955TIP3 OH272487 4.816 1.446 6.986 0.3101 0.1159 -0.0348 + 5955TIP3 H172488 4.892 1.456 6.929 0.0716 0.1589 -0.3502 + 5955TIP3 H272489 4.787 1.536 7.003 1.2321 0.1902 1.3322 + 5956TIP3 OH272490 2.169 2.993 9.987 -0.0410 0.6776 0.1998 + 5956TIP3 H172491 2.198 3.081 10.013 0.0161 0.5951 0.4203 + 5956TIP3 H272492 2.074 3.000 9.984 -0.2053 0.1928 2.3683 + 5957TIP3 OH272493 2.438 4.538 7.243 -0.3207 0.3741 0.1632 + 5957TIP3 H172494 2.430 4.459 7.190 0.3928 0.3834 0.0246 + 5957TIP3 H272495 2.370 4.596 7.210 -0.9450 -0.2355 0.3662 + 5958TIP3 OH272496 6.097 7.475 7.677 -0.0154 0.5883 -0.0253 + 5958TIP3 H172497 6.133 7.389 7.696 -0.6446 0.0869 -1.0003 + 5958TIP3 H272498 6.019 7.481 7.733 -0.4592 0.1540 -0.5830 + 5959TIP3 OH272499 0.112 5.943 12.056 -0.3765 0.9170 0.2026 + 5959TIP3 H172500 0.183 5.993 12.096 -1.5232 1.3032 1.8536 + 5959TIP3 H272501 0.051 5.927 12.127 0.3256 -3.7381 0.1115 + 5960TIP3 OH272502 3.957 4.944 12.762 -0.2148 -0.6075 -0.1990 + 5960TIP3 H172503 3.862 4.950 12.775 -0.6783 -0.8505 -3.0191 + 5960TIP3 H272504 3.987 5.034 12.776 -1.2736 0.0462 -1.8211 + 5961TIP3 OH272505 5.231 8.952 8.495 0.6041 0.2240 0.5308 + 5961TIP3 H172506 5.285 8.905 8.432 -0.6415 -2.4539 1.3083 + 5961TIP3 H272507 5.264 9.042 8.494 -0.1129 0.7151 -4.8011 + 5962TIP3 OH272508 0.881 9.771 14.506 -0.3063 0.5229 -0.2315 + 5962TIP3 H172509 0.812 9.829 14.538 -1.4826 0.0120 -1.6976 + 5962TIP3 H272510 0.962 9.806 14.543 -1.3417 1.1183 1.5698 + 5963TIP3 OH272511 9.259 4.212 8.741 -0.0496 -0.4850 0.0093 + 5963TIP3 H172512 9.290 4.123 8.724 -1.5133 -1.1572 0.6442 + 5963TIP3 H272513 9.289 4.263 8.666 0.7219 -1.5317 -0.4227 + 5964TIP3 OH272514 2.210 4.587 14.987 -0.3919 0.3196 0.5928 + 5964TIP3 H172515 2.221 4.680 15.007 -0.1337 0.0507 1.7826 + 5964TIP3 H272516 2.118 4.570 15.004 -0.0757 -0.0128 2.1105 + 5965TIP3 OH272517 5.592 6.083 12.375 -0.1555 -0.2935 0.3844 + 5965TIP3 H172518 5.642 6.165 12.382 0.2767 -0.6762 2.2983 + 5965TIP3 H272519 5.504 6.111 12.349 1.1127 0.3384 -3.9932 + 5966TIP3 OH272520 3.178 7.465 9.066 0.4020 0.1589 -0.4577 + 5966TIP3 H172521 3.146 7.515 8.992 0.1900 0.5916 -0.0750 + 5966TIP3 H272522 3.165 7.373 9.041 0.3393 0.3019 -0.9504 + 5967TIP3 OH272523 2.201 3.017 12.860 -0.7749 -0.0171 -0.4636 + 5967TIP3 H172524 2.177 3.059 12.943 0.5394 1.1748 -0.6581 + 5967TIP3 H272525 2.187 2.923 12.875 -0.9565 0.2239 0.9530 + 5968TIP3 OH272526 3.683 8.246 10.503 -0.0043 -0.1666 -0.4626 + 5968TIP3 H172527 3.591 8.228 10.485 -0.8151 0.3565 2.6013 + 5968TIP3 H272528 3.687 8.341 10.519 1.0210 -0.2251 -0.2546 + 5969TIP3 OH272529 6.260 6.061 12.577 0.0851 0.0872 0.5631 + 5969TIP3 H172530 6.221 6.144 12.604 -0.9810 0.2186 -1.2486 + 5969TIP3 H272531 6.333 6.087 12.520 -0.8959 -0.1883 -0.8615 + 5970TIP3 OH272532 9.221 2.269 9.591 0.0180 -0.3922 0.0523 + 5970TIP3 H172533 9.216 2.182 9.550 -1.4656 -0.7309 0.8959 + 5970TIP3 H272534 9.130 2.298 9.598 0.5771 2.2073 -2.1472 + 5971TIP3 OH272535 9.028 10.720 8.260 0.1207 -0.3362 -0.6091 + 5971TIP3 H172536 9.060 10.694 8.346 4.3492 -0.2466 -1.9454 + 5971TIP3 H272537 8.946 10.767 8.278 -0.2422 -2.0571 3.0868 + 5972TIP3 OH272538 4.236 4.649 9.558 0.3693 0.1557 -0.1362 + 5972TIP3 H172539 4.286 4.663 9.478 1.6933 0.9186 0.8048 + 5972TIP3 H272540 4.212 4.556 9.555 0.9128 0.0385 -1.1135 + 5973TIP3 OH272541 4.176 2.089 7.202 -0.4057 -0.1563 0.5532 + 5973TIP3 H172542 4.192 1.997 7.225 2.2854 0.2632 0.7800 + 5973TIP3 H272543 4.215 2.098 7.115 -2.4906 0.3484 -0.3833 + 5974TIP3 OH272544 5.544 10.296 14.006 0.1507 -0.0750 0.7579 + 5974TIP3 H172545 5.589 10.273 13.924 3.4504 -0.3234 2.4706 + 5974TIP3 H272546 5.497 10.376 13.985 0.9355 -0.0891 -1.3713 + 5975TIP3 OH272547 6.032 3.666 14.445 0.3846 0.5986 0.2781 + 5975TIP3 H172548 5.964 3.716 14.491 0.3864 -0.7646 1.8759 + 5975TIP3 H272549 5.998 3.576 14.445 2.0661 -0.0685 0.9189 + 5976TIP3 OH272550 2.353 6.140 14.497 -0.3053 0.0791 -0.5615 + 5976TIP3 H172551 2.358 6.045 14.505 1.1232 0.1557 -0.3219 + 5976TIP3 H272552 2.259 6.159 14.490 -0.6602 -1.2767 0.2135 + 5977TIP3 OH272553 9.978 2.849 11.192 0.3764 0.4909 0.2015 + 5977TIP3 H172554 9.936 2.805 11.266 1.9833 -0.6013 0.5180 + 5977TIP3 H272555 9.970 2.942 11.212 -0.2107 0.2526 1.1697 + 5978TIP3 OH272556 6.746 6.670 7.228 0.3932 -0.0949 -0.9425 + 5978TIP3 H172557 6.825 6.617 7.216 -0.1123 -0.6833 -1.7489 + 5978TIP3 H272558 6.746 6.730 7.154 0.9194 1.0298 -0.0808 + 5979TIP3 OH272559 6.181 2.384 9.089 0.4784 -0.6773 -0.4148 + 5979TIP3 H172560 6.206 2.317 9.152 1.0358 -0.8326 -0.7901 + 5979TIP3 H272561 6.252 2.384 9.025 1.4940 1.6302 0.6067 + 5980TIP3 OH272562 9.382 7.967 8.472 0.3472 -0.4105 -0.5163 + 5980TIP3 H172563 9.310 7.991 8.412 -0.4232 2.5728 1.3723 + 5980TIP3 H272564 9.428 8.050 8.487 2.1034 -1.6072 1.0052 + 5981TIP3 OH272565 0.701 0.457 11.735 0.4833 0.0869 -0.1807 + 5981TIP3 H172566 0.748 0.523 11.785 -0.7894 -0.2874 1.6079 + 5981TIP3 H272567 0.764 0.385 11.726 0.7858 0.2171 0.7835 + 5982TIP3 OH272568 0.716 9.987 9.964 0.6079 -0.2797 0.1105 + 5982TIP3 H172569 0.808 10.011 9.950 1.1394 -2.1344 0.0732 + 5982TIP3 H272570 0.687 9.956 9.878 0.2049 -0.4741 0.3136 + 5983TIP3 OH272571 5.162 7.105 11.408 0.0660 -0.3183 -0.1232 + 5983TIP3 H172572 5.083 7.055 11.386 1.2011 -1.1714 -2.6435 + 5983TIP3 H272573 5.233 7.055 11.370 1.4771 2.2184 -1.0815 + 5984TIP3 OH272574 1.883 7.984 12.296 0.0209 0.1924 -0.0729 + 5984TIP3 H172575 1.801 7.959 12.339 0.6764 -0.2206 0.9923 + 5984TIP3 H272576 1.866 7.972 12.203 -1.1794 0.2695 0.1234 + 5985TIP3 OH272577 7.579 0.215 13.991 0.3453 0.5935 -0.2806 + 5985TIP3 H172578 7.573 0.177 14.079 1.6015 1.3217 0.1367 + 5985TIP3 H272579 7.595 0.140 13.933 -0.3584 0.1252 0.1061 + 5986TIP3 OH272580 2.470 10.730 10.911 0.0981 0.2025 0.4037 + 5986TIP3 H172581 2.556 10.771 10.904 -0.0830 0.7151 1.0340 + 5986TIP3 H272582 2.424 10.783 10.976 -0.1509 -1.0149 1.2384 + 5987TIP3 OH272583 2.567 5.157 12.689 -0.3042 0.2774 -0.0029 + 5987TIP3 H172584 2.474 5.172 12.705 -0.2419 1.0638 -0.3371 + 5987TIP3 H272585 2.569 5.095 12.616 -0.5640 -1.2982 1.2568 + 5988TIP3 OH272586 2.782 1.572 11.067 -0.3889 -0.3202 0.2619 + 5988TIP3 H172587 2.848 1.638 11.087 0.1270 -1.3891 2.3132 + 5988TIP3 H272588 2.700 1.610 11.097 -0.2802 -0.1395 0.3303 + 5989TIP3 OH272589 5.799 6.456 8.305 0.6121 0.3290 0.2076 + 5989TIP3 H172590 5.799 6.541 8.348 -0.4398 0.1866 0.5013 + 5989TIP3 H272591 5.879 6.413 8.338 0.6250 0.8114 0.8309 + 5990TIP3 OH272592 4.567 4.958 14.105 -0.0391 0.4601 0.2330 + 5990TIP3 H172593 4.614 5.006 14.173 0.4676 -0.7105 0.7202 + 5990TIP3 H272594 4.475 4.972 14.126 0.0536 2.4233 -0.4873 + 5991TIP3 OH272595 8.998 7.378 7.941 -0.5359 0.1195 -0.4695 + 5991TIP3 H172596 8.954 7.293 7.930 -0.9674 0.1740 0.7532 + 5991TIP3 H272597 9.056 7.384 7.865 -0.8918 -1.0274 -0.8604 + 5992TIP3 OH272598 0.471 0.322 9.498 -0.0676 0.0090 -0.3172 + 5992TIP3 H172599 0.495 0.410 9.469 0.7641 -0.4647 -1.1409 + 5992TIP3 H272600 0.417 0.287 9.426 2.3011 -1.3086 -1.5655 + 5993TIP3 OH272601 1.182 9.985 10.794 -0.0019 0.2608 0.0950 + 5993TIP3 H172602 1.182 10.077 10.820 -1.6158 -0.2421 2.1846 + 5993TIP3 H272603 1.096 9.971 10.755 0.0667 -0.4567 0.1830 + 5994TIP3 OH272604 1.501 11.214 8.287 0.2656 0.3139 0.1912 + 5994TIP3 H172605 1.470 11.205 8.377 -0.6014 -1.2031 -0.2214 + 5994TIP3 H272606 1.568 11.282 8.291 -0.2060 0.7230 1.8634 + 5995TIP3 OH272607 1.075 8.943 8.026 0.2427 0.4676 0.6338 + 5995TIP3 H172608 1.064 9.038 8.021 0.8391 0.5357 0.5407 + 5995TIP3 H272609 1.092 8.916 7.936 -1.4260 0.0663 0.4104 + 5996TIP3 OH272610 0.338 0.152 8.449 -0.3701 0.3230 0.1491 + 5996TIP3 H172611 0.320 0.237 8.488 -0.6150 0.4867 -0.3166 + 5996TIP3 H272612 0.405 0.169 8.383 -1.3912 0.4026 -0.8985 + 5997TIP3 OH272613 4.986 7.604 13.697 -0.0861 -0.4880 -0.3310 + 5997TIP3 H172614 5.061 7.608 13.637 0.6968 -2.6174 0.4053 + 5997TIP3 H272615 5.011 7.661 13.770 0.3142 -0.2925 -0.6196 + 5998TIP3 OH272616 0.430 3.268 7.435 0.0722 -0.4499 -0.2660 + 5998TIP3 H172617 0.461 3.345 7.387 -0.3824 -0.0678 0.0369 + 5998TIP3 H272618 0.465 3.194 7.386 2.3515 -0.0549 0.6444 + 5999TIP3 OH272619 6.868 4.472 10.440 -0.0476 -0.3621 0.1484 + 5999TIP3 H172620 6.905 4.550 10.398 -0.4500 -0.3678 -0.2272 + 5999TIP3 H272621 6.782 4.501 10.472 -1.9505 -1.5575 -3.3088 + 6000TIP3 OH272622 8.309 8.114 7.591 0.4202 0.0405 -0.0502 + 6000TIP3 H172623 8.354 8.123 7.507 -2.3071 0.2922 -1.5992 + 6000TIP3 H272624 8.257 8.035 7.582 -1.7202 1.3153 0.4478 + 6001TIP3 OH272625 1.025 2.750 9.572 -0.5369 0.1426 1.0484 + 6001TIP3 H172626 0.967 2.784 9.640 -0.4542 -1.1164 1.7697 + 6001TIP3 H272627 1.109 2.740 9.615 0.1706 1.6222 0.0973 + 6002TIP3 OH272628 8.613 7.519 8.610 -0.4574 -0.3302 -0.1299 + 6002TIP3 H172629 8.598 7.458 8.537 -1.4193 0.1239 -0.3206 + 6002TIP3 H272630 8.707 7.512 8.627 -0.4801 -1.5877 -0.3930 + 6003TIP3 OH272631 5.273 10.444 14.268 -0.2928 0.0897 -0.1204 + 6003TIP3 H172632 5.339 10.375 14.259 0.1126 0.2789 1.2824 + 6003TIP3 H272633 5.322 10.525 14.255 -0.4778 0.1893 -0.1947 + 6004TIP3 OH272634 9.043 9.259 10.814 0.1354 0.3680 0.1636 + 6004TIP3 H172635 8.955 9.263 10.778 -0.0846 0.3770 0.6870 + 6004TIP3 H272636 9.030 9.269 10.908 0.5573 -1.2252 0.4147 + 6005TIP3 OH272637 9.247 8.054 10.493 -0.3357 -0.0017 0.3051 + 6005TIP3 H172638 9.328 8.097 10.520 -1.6715 2.0153 1.3899 + 6005TIP3 H272639 9.275 7.984 10.434 2.3707 -1.0578 2.6088 + 6006TIP3 OH272640 6.776 8.809 11.317 -0.1229 -0.0320 -0.3970 + 6006TIP3 H172641 6.714 8.869 11.358 0.4703 0.1116 0.3071 + 6006TIP3 H272642 6.839 8.866 11.273 -0.2419 -0.1684 -0.7476 + 6007TIP3 OH272643 8.986 11.238 8.126 -0.2679 -0.1114 -0.5957 + 6007TIP3 H172644 9.012 11.159 8.080 0.3167 0.3935 -1.1438 + 6007TIP3 H272645 8.986 11.307 8.059 1.3273 0.7879 0.2595 + 6008TIP3 OH272646 0.333 10.803 11.827 0.2763 -1.2471 -0.3743 + 6008TIP3 H172647 0.355 10.769 11.740 1.8831 2.0960 -1.4655 + 6008TIP3 H272648 0.307 10.894 11.811 -1.5178 -1.1532 2.4688 + 6009TIP3 OH272649 3.778 2.748 10.709 -0.3375 -0.2752 0.0266 + 6009TIP3 H172650 3.738 2.688 10.771 -1.4546 0.5069 0.0876 + 6009TIP3 H272651 3.871 2.729 10.714 -0.4234 -0.3337 1.8135 + 6010TIP3 OH272652 1.597 0.685 9.668 0.1506 -0.2549 0.4747 + 6010TIP3 H172653 1.555 0.602 9.644 1.1180 -1.3669 2.4215 + 6010TIP3 H272654 1.665 0.661 9.731 -0.8109 2.2252 2.6430 + 6011TIP3 OH272655 7.555 3.117 8.282 -0.4001 0.6506 0.6329 + 6011TIP3 H172656 7.615 3.190 8.277 -1.1814 1.2947 0.4491 + 6011TIP3 H272657 7.611 3.039 8.281 0.5743 1.2530 2.6247 + 6012TIP3 OH272658 5.456 7.208 9.352 -0.1916 0.4252 0.5785 + 6012TIP3 H172659 5.515 7.284 9.360 -0.2825 0.4084 1.5586 + 6012TIP3 H272660 5.427 7.191 9.442 -0.0959 -0.8393 0.3864 + 6013TIP3 OH272661 7.838 8.925 13.270 -0.2466 0.0349 0.3905 + 6013TIP3 H172662 7.881 8.980 13.336 -1.3401 -0.5170 1.6256 + 6013TIP3 H272663 7.909 8.876 13.229 0.5252 0.8653 0.7084 + 6014TIP3 OH272664 11.142 2.068 9.873 0.1892 -0.5289 -0.1701 + 6014TIP3 H172665 11.058 2.042 9.912 0.3397 -0.7053 0.0407 + 6014TIP3 H272666 11.201 1.995 9.892 0.3861 -0.4141 -0.3337 + 6015TIP3 OH272667 5.927 0.485 9.243 -0.3731 0.0950 0.0149 + 6015TIP3 H172668 5.847 0.524 9.208 -1.8086 -2.2049 0.5334 + 6015TIP3 H272669 5.956 0.424 9.176 -0.3201 -0.7079 0.7514 + 6016TIP3 OH272670 10.689 7.107 9.242 -0.6252 -0.5731 0.1205 + 6016TIP3 H172671 10.664 7.103 9.150 0.0034 0.0299 -0.0870 + 6016TIP3 H272672 10.720 7.019 9.263 -0.9648 -0.7668 -0.1912 + 6017TIP3 OH272673 3.961 5.097 11.722 0.2148 -0.3974 0.1710 + 6017TIP3 H172674 3.963 5.121 11.814 0.4567 0.1831 0.0213 + 6017TIP3 H272675 4.036 5.040 11.710 -0.8324 -1.9633 0.7116 + 6018TIP3 OH272676 2.539 5.445 13.762 0.3619 -0.2598 0.4249 + 6018TIP3 H172677 2.604 5.509 13.732 1.6841 -2.2319 -1.1373 + 6018TIP3 H272678 2.549 5.371 13.702 -3.3657 -0.6668 0.0848 + 6019TIP3 OH272679 11.292 4.333 13.876 -0.0270 -0.1785 -0.0325 + 6019TIP3 H172680 11.206 4.344 13.836 -0.8733 1.5975 2.0132 + 6019TIP3 H272681 11.319 4.244 13.854 -1.6984 -0.2571 -1.9659 + 6020TIP3 OH272682 7.876 9.524 9.787 0.0727 -0.7053 -0.4824 + 6020TIP3 H172683 7.943 9.488 9.845 -1.5804 -0.0728 1.9353 + 6020TIP3 H272684 7.793 9.496 9.824 -1.0901 0.0867 -2.3351 + 6021TIP3 OH272685 8.299 11.002 10.689 -0.2449 -0.6441 0.2735 + 6021TIP3 H172686 8.346 11.082 10.669 -1.5038 0.1730 0.4488 + 6021TIP3 H272687 8.339 10.969 10.769 -0.9763 0.8776 1.3086 + 6022TIP3 OH272688 2.883 10.900 9.442 0.0655 -0.4078 0.2119 + 6022TIP3 H172689 2.874 10.984 9.396 0.0031 -0.7206 -0.3571 + 6022TIP3 H272690 2.969 10.868 9.416 -0.5718 -1.2951 -0.9001 + 6023TIP3 OH272691 6.490 1.894 12.147 -0.0220 0.0994 -0.5528 + 6023TIP3 H172692 6.428 1.935 12.085 -0.5881 0.3434 0.1532 + 6023TIP3 H272693 6.436 1.831 12.195 0.0442 1.0194 0.7500 + 6024TIP3 OH272694 5.908 0.077 8.614 0.0301 0.6972 -0.5336 + 6024TIP3 H172695 5.855 0.101 8.538 -0.1327 -1.0928 -1.0150 + 6024TIP3 H272696 5.990 0.046 8.577 -0.1063 -0.3329 -0.0010 + 6025TIP3 OH272697 1.448 9.749 8.383 0.1231 0.2644 -0.3151 + 6025TIP3 H172698 1.449 9.762 8.478 1.5106 1.3404 -0.4450 + 6025TIP3 H272699 1.396 9.822 8.349 -1.0661 -0.5785 -0.3423 + 6026TIP3 OH272700 5.974 8.690 8.311 -0.4793 -0.0028 0.3863 + 6026TIP3 H172701 6.033 8.620 8.284 0.6801 1.3902 -0.8594 + 6026TIP3 H272702 5.918 8.704 8.234 -0.7729 0.3597 0.6635 + 6027TIP3 OH272703 6.924 9.961 6.723 0.1906 0.0612 0.3730 + 6027TIP3 H172704 6.970 10.032 6.679 1.6516 0.4718 2.3917 + 6027TIP3 H272705 6.838 9.957 6.681 1.1777 0.9386 -1.8465 + 6028TIP3 OH272706 1.528 1.701 14.203 -0.4479 0.3359 -0.2011 + 6028TIP3 H172707 1.480 1.733 14.279 -2.7912 1.4124 -1.9687 + 6028TIP3 H272708 1.592 1.769 14.184 -0.0230 0.1776 0.6215 + 6029TIP3 OH272709 2.522 8.883 10.571 -0.2197 -0.1822 -0.1453 + 6029TIP3 H172710 2.503 8.821 10.500 -2.9285 0.7069 -0.2999 + 6029TIP3 H272711 2.455 8.865 10.637 1.8155 -0.5220 1.9833 + 6030TIP3 OH272712 7.494 8.628 13.108 0.8971 -0.1021 -0.2755 + 6030TIP3 H172713 7.537 8.577 13.177 0.7807 -0.7976 -0.7089 + 6030TIP3 H272714 7.523 8.588 13.026 -0.3229 -0.4024 -0.5852 + 6031TIP3 OH272715 3.269 5.178 9.295 -0.0911 -0.3907 -0.2413 + 6031TIP3 H172716 3.219 5.107 9.255 -0.6311 -0.4542 0.5038 + 6031TIP3 H272717 3.205 5.223 9.350 0.4103 0.2537 -0.1760 + 6032TIP3 OH272718 5.129 8.855 10.630 0.7061 0.1117 0.7696 + 6032TIP3 H172719 5.066 8.868 10.558 0.9977 -0.4179 0.4127 + 6032TIP3 H272720 5.163 8.767 10.616 1.3558 0.3064 1.1012 + 6033TIP3 OH272721 9.564 9.185 10.306 -0.5469 0.5853 0.3391 + 6033TIP3 H172722 9.520 9.102 10.323 -0.4508 0.4657 0.0063 + 6033TIP3 H272723 9.602 9.210 10.390 -0.2213 0.0887 0.3443 + 6034TIP3 OH272724 8.081 3.278 10.348 0.6661 0.3313 -0.1064 + 6034TIP3 H172725 8.169 3.244 10.368 1.5775 1.8344 -1.3899 + 6034TIP3 H272726 8.084 3.302 10.256 -0.9236 0.9760 -0.0270 + 6035TIP3 OH272727 10.662 1.229 11.331 -0.0350 -0.1763 -0.0856 + 6035TIP3 H172728 10.643 1.138 11.312 -0.7402 0.0432 -0.4476 + 6035TIP3 H272729 10.733 1.252 11.270 -1.0299 0.0012 -1.2119 + 6036TIP3 OH272730 6.253 6.390 10.322 -0.1224 0.1021 0.2440 + 6036TIP3 H172731 6.318 6.323 10.345 0.2946 0.8121 1.2124 + 6036TIP3 H272732 6.238 6.377 10.228 0.7180 -0.6823 0.1948 + 6037TIP3 OH272733 3.378 5.822 13.152 0.2829 0.3469 -0.1756 + 6037TIP3 H172734 3.317 5.894 13.166 -0.8589 -0.3581 -1.3112 + 6037TIP3 H272735 3.324 5.751 13.116 1.5235 -0.7921 0.1167 + 6038TIP3 OH272736 2.506 4.720 11.541 0.5353 0.3232 0.2324 + 6038TIP3 H172737 2.526 4.741 11.633 0.5580 -0.0349 0.3104 + 6038TIP3 H272738 2.582 4.671 11.511 -0.2524 -1.1524 0.5650 + 6039TIP3 OH272739 3.934 1.634 13.478 0.0883 -0.5131 -0.6170 + 6039TIP3 H172740 4.018 1.658 13.516 -0.6302 0.6612 0.2962 + 6039TIP3 H272741 3.944 1.655 13.385 0.0842 1.8091 -0.1479 + 6040TIP3 OH272742 10.546 10.715 11.738 0.4799 -0.2805 -0.1302 + 6040TIP3 H172743 10.610 10.699 11.668 1.3034 2.0000 0.0188 + 6040TIP3 H272744 10.593 10.694 11.819 -0.3183 -2.4552 -0.1693 + 6041TIP3 OH272745 5.005 7.876 11.771 0.1075 -0.3748 0.3462 + 6041TIP3 H172746 5.057 7.942 11.817 -0.0465 1.8302 -2.3782 + 6041TIP3 H272747 5.068 7.831 11.715 -0.4111 0.5757 -1.0780 + 6042TIP3 OH272748 0.418 8.514 9.429 0.0739 0.2885 -0.1132 + 6042TIP3 H172749 0.358 8.440 9.418 2.0644 -1.3329 -0.6229 + 6042TIP3 H272750 0.479 8.506 9.356 1.2364 1.5560 0.6828 + 6043TIP3 OH272751 8.397 0.646 9.529 -0.3345 -0.1605 -0.5857 + 6043TIP3 H172752 8.430 0.564 9.493 -1.0409 0.0765 -1.8235 + 6043TIP3 H272753 8.338 0.681 9.462 0.2578 1.5780 -0.2652 + 6044TIP3 OH272754 8.130 2.123 10.804 0.1703 -0.0130 0.4907 + 6044TIP3 H172755 8.040 2.096 10.785 -1.0865 2.8433 1.6574 + 6044TIP3 H272756 8.144 2.097 10.895 0.1179 0.4579 0.6360 + 6045TIP3 OH272757 10.081 9.578 14.276 -0.1652 0.3433 0.0353 + 6045TIP3 H172758 10.077 9.595 14.182 -0.7705 -0.0704 -0.0140 + 6045TIP3 H272759 10.172 9.553 14.291 -0.2665 -0.4336 -0.5889 + 6046TIP3 OH272760 1.171 6.416 12.117 -0.6145 0.6412 0.2637 + 6046TIP3 H172761 1.219 6.475 12.059 1.2493 -1.6511 -0.7114 + 6046TIP3 H272762 1.100 6.382 12.064 -0.5098 0.5474 0.1831 + 6047TIP3 OH272763 6.234 2.545 8.724 0.0253 0.3010 -0.3093 + 6047TIP3 H172764 6.292 2.469 8.730 -0.0612 0.1975 -0.7116 + 6047TIP3 H272765 6.215 2.552 8.630 0.7501 1.3654 -0.3891 + 6048TIP3 OH272766 11.472 4.474 11.123 0.0741 -0.0590 0.1503 + 6048TIP3 H172767 11.423 4.528 11.061 0.7008 1.0186 0.5648 + 6048TIP3 H272768 11.423 4.480 11.205 0.9580 1.2032 0.6287 + 6049TIP3 OH272769 2.385 6.576 9.825 0.1731 0.3790 0.3117 + 6049TIP3 H172770 2.346 6.627 9.896 -0.1986 -0.3710 0.6690 + 6049TIP3 H272771 2.330 6.595 9.749 -0.1289 0.3007 0.5082 + 6050TIP3 OH272772 7.517 3.441 14.672 0.1493 -0.3645 -0.3996 + 6050TIP3 H172773 7.444 3.423 14.613 0.3199 0.0043 -0.7276 + 6050TIP3 H272774 7.588 3.469 14.614 -0.1614 1.5694 0.0930 + 6051TIP3 OH272775 3.953 8.084 13.982 -0.1379 0.3054 -0.0402 + 6051TIP3 H172776 3.979 8.105 14.072 -0.9703 0.1534 0.2395 + 6051TIP3 H272777 4.011 8.012 13.957 -1.2708 -1.0580 1.1151 + 6052TIP3 OH272778 10.042 10.188 9.238 1.0089 0.4573 0.3734 + 6052TIP3 H172779 10.057 10.230 9.153 1.0426 0.3389 0.3213 + 6052TIP3 H272780 10.119 10.133 9.251 0.1291 -1.0077 -0.3960 + 6053TIP3 OH272781 1.047 10.507 11.408 -0.6490 0.2612 -0.6838 + 6053TIP3 H172782 1.007 10.425 11.380 1.1779 -1.3980 1.2577 + 6053TIP3 H272783 0.994 10.537 11.482 -1.4724 1.0286 -1.5565 + 6054TIP3 OH272784 7.402 7.125 14.915 0.0906 0.2784 0.0946 + 6054TIP3 H172785 7.309 7.111 14.900 -0.2972 2.2850 0.3802 + 6054TIP3 H272786 7.444 7.092 14.836 -0.9550 0.3258 -0.5011 + 6055TIP3 OH272787 8.486 5.223 12.428 -0.0270 0.5813 0.6393 + 6055TIP3 H172788 8.403 5.183 12.404 -1.2784 3.3933 -0.1389 + 6055TIP3 H272789 8.514 5.175 12.506 -1.6662 -1.3053 0.1421 + 6056TIP3 OH272790 2.891 9.790 8.374 -0.6272 -0.4642 0.2693 + 6056TIP3 H172791 2.805 9.803 8.333 -0.0514 1.1143 -0.4901 + 6056TIP3 H272792 2.871 9.774 8.466 -1.7562 -0.3393 0.0613 + 6057TIP3 OH272793 6.132 1.599 7.614 0.3261 -0.5986 0.1045 + 6057TIP3 H172794 6.065 1.595 7.683 0.1325 0.1058 -0.0294 + 6057TIP3 H272795 6.211 1.566 7.655 0.4046 0.5320 0.9172 + 6058TIP3 OH272796 4.416 11.141 10.031 0.0521 -0.8233 -0.1613 + 6058TIP3 H172797 4.509 11.135 10.052 0.3621 1.2485 -0.7332 + 6058TIP3 H272798 4.412 11.138 9.935 -0.2383 1.0951 -0.2415 + 6059TIP3 OH272799 3.863 4.027 8.894 0.5852 0.1248 -0.0548 + 6059TIP3 H172800 3.849 4.074 8.976 -0.1147 0.5741 -0.4206 + 6059TIP3 H272801 3.921 3.954 8.917 -0.3380 -0.2892 1.0111 + 6060TIP3 OH272802 8.073 0.149 12.722 -0.1607 0.0509 0.5119 + 6060TIP3 H172803 8.142 0.146 12.656 -0.5694 0.3186 0.0594 + 6060TIP3 H272804 8.055 0.242 12.733 -1.3044 -0.0473 -0.3034 + 6061TIP3 OH272805 1.369 9.699 9.029 -0.1465 0.0637 0.4421 + 6061TIP3 H172806 1.302 9.655 9.082 0.8161 -0.8589 0.9224 + 6061TIP3 H272807 1.446 9.644 9.037 0.1023 0.0112 -1.7646 + 6062TIP3 OH272808 4.570 6.773 14.431 0.1187 -0.1511 0.1546 + 6062TIP3 H172809 4.602 6.863 14.420 -1.0794 0.4136 1.1260 + 6062TIP3 H272810 4.505 6.763 14.361 -1.1364 0.4203 1.2078 + 6063TIP3 OH272811 9.621 7.316 7.872 0.6137 0.2833 0.3931 + 6063TIP3 H172812 9.644 7.355 7.788 -0.1638 0.4352 0.2466 + 6063TIP3 H272813 9.526 7.311 7.871 0.6159 -0.0002 1.1375 + 6064TIP3 OH272814 7.301 6.249 14.889 0.0158 0.0120 0.3508 + 6064TIP3 H172815 7.326 6.305 14.816 0.6359 -0.0182 0.5262 + 6064TIP3 H272816 7.235 6.298 14.936 1.5008 1.2262 1.2716 + 6065TIP3 OH272817 6.154 1.114 13.992 -0.1500 0.0221 0.1192 + 6065TIP3 H172818 6.161 1.187 14.053 -0.1639 -1.6583 2.2402 + 6065TIP3 H272819 6.068 1.125 13.951 -1.2861 -0.1303 2.3037 + 6066TIP3 OH272820 4.230 3.600 12.954 0.1687 0.1059 -0.6143 + 6066TIP3 H172821 4.214 3.542 12.880 0.0920 -0.6402 -0.0247 + 6066TIP3 H272822 4.165 3.573 13.020 0.8831 0.0846 0.0994 + 6067TIP3 OH272823 6.860 4.130 11.232 0.3684 -0.1860 0.0363 + 6067TIP3 H172824 6.838 4.071 11.304 0.9426 0.3050 0.6326 + 6067TIP3 H272825 6.955 4.140 11.237 0.3492 0.2982 -0.4347 + 6068TIP3 OH272826 8.702 8.937 8.519 -0.2590 -0.1155 0.4328 + 6068TIP3 H172827 8.630 8.995 8.496 -1.3139 -0.9748 1.4965 + 6068TIP3 H272828 8.672 8.888 8.595 2.2679 1.0506 2.3242 + 6069TIP3 OH272829 5.323 1.866 8.595 0.3512 0.2569 -0.1153 + 6069TIP3 H172830 5.346 1.776 8.572 -0.2351 0.0235 0.1841 + 6069TIP3 H272831 5.309 1.864 8.690 1.6087 0.9580 0.1035 + 6070TIP3 OH272832 3.720 7.117 8.527 0.4943 0.2325 -0.1674 + 6070TIP3 H172833 3.779 7.043 8.542 0.8995 0.6362 0.2493 + 6070TIP3 H272834 3.673 7.127 8.609 -1.0513 -0.8522 -0.8685 + 6071TIP3 OH272835 6.695 4.561 9.143 0.1024 -0.1032 0.0677 + 6071TIP3 H172836 6.663 4.528 9.059 1.3590 0.6768 -0.7605 + 6071TIP3 H272837 6.685 4.656 9.137 -1.1108 -0.1148 1.3949 + 6072TIP3 OH272838 4.369 3.939 10.062 -0.4033 -0.2018 0.8064 + 6072TIP3 H172839 4.376 4.034 10.071 -2.2134 0.4191 -2.6663 + 6072TIP3 H272840 4.281 3.918 10.094 0.2572 -0.8601 2.2436 + 6073TIP3 OH272841 0.179 10.490 7.768 -0.0307 -0.8200 0.2153 + 6073TIP3 H172842 0.132 10.531 7.696 0.1369 1.2388 1.2184 + 6073TIP3 H272843 0.145 10.533 7.847 0.2959 -2.4988 1.3244 + 6074TIP3 OH272844 9.232 7.089 8.688 -0.3803 0.2947 0.2368 + 6074TIP3 H172845 9.320 7.110 8.721 -0.5917 0.1859 0.8904 + 6074TIP3 H272846 9.175 7.100 8.764 -0.9955 0.7496 -0.2802 + 6075TIP3 OH272847 7.074 0.147 10.960 0.4578 0.0199 0.4715 + 6075TIP3 H172848 7.080 0.171 10.867 0.7018 -0.4641 0.3554 + 6075TIP3 H272849 6.994 0.188 10.991 0.5175 0.4119 0.1131 + 6076TIP3 OH272850 9.938 2.194 12.366 0.1453 -0.1628 -0.5326 + 6076TIP3 H172851 9.965 2.277 12.325 0.4496 -0.4581 -0.9355 + 6076TIP3 H272852 9.947 2.129 12.297 -2.0664 -0.2229 -0.8342 + 6077TIP3 OH272853 7.250 8.218 15.080 -0.1251 -0.0397 0.0681 + 6077TIP3 H172854 7.172 8.162 15.083 -0.2630 0.1956 1.5773 + 6077TIP3 H272855 7.273 8.222 14.987 -1.1443 -1.1709 -0.2598 + 6078TIP3 OH272856 7.538 5.832 10.797 -0.1086 0.5125 -0.4175 + 6078TIP3 H172857 7.490 5.777 10.734 2.0161 -0.0091 -1.6573 + 6078TIP3 H272858 7.563 5.773 10.867 0.8850 0.1976 -1.0211 + 6079TIP3 OH272859 3.034 5.565 13.783 0.0155 -0.0472 0.2609 + 6079TIP3 H172860 2.997 5.559 13.871 1.4000 1.1023 0.9696 + 6079TIP3 H272861 3.076 5.651 13.781 2.0464 -0.9940 -0.6794 + 6080TIP3 OH272862 8.407 3.054 7.763 0.1011 -0.4011 0.1408 + 6080TIP3 H172863 8.477 3.056 7.699 -1.5084 -0.4306 -1.7045 + 6080TIP3 H272864 8.385 2.962 7.772 1.1109 -0.5322 1.7184 + 6081TIP3 OH272865 3.527 11.006 10.188 -0.4527 0.1038 0.2868 + 6081TIP3 H172866 3.555 11.061 10.261 -0.2111 -0.9374 1.0010 + 6081TIP3 H272867 3.607 10.994 10.136 -0.7033 1.1290 -0.3459 + 6082TIP3 OH272868 7.734 10.429 9.899 0.3964 -0.5106 -0.0650 + 6082TIP3 H172869 7.785 10.473 9.831 -1.7292 0.7628 -0.9306 + 6082TIP3 H272870 7.676 10.370 9.850 0.3116 -1.1648 0.8093 + 6083TIP3 OH272871 6.818 1.824 10.191 -0.1178 0.7553 -0.1004 + 6083TIP3 H172872 6.781 1.913 10.196 -1.4380 0.3710 -2.0437 + 6083TIP3 H272873 6.895 1.833 10.135 -1.2097 0.4436 -1.7144 + 6084TIP3 OH272874 7.637 11.217 14.075 -0.3309 0.0922 -0.1225 + 6084TIP3 H172875 7.548 11.247 14.090 -0.0012 1.8264 -1.3466 + 6084TIP3 H272876 7.638 11.193 13.982 0.6496 0.7898 -0.3045 + 6085TIP3 OH272877 8.569 7.179 8.183 -0.5486 0.4057 0.1207 + 6085TIP3 H172878 8.627 7.103 8.182 -0.1083 0.7410 0.3009 + 6085TIP3 H272879 8.620 7.250 8.146 -0.6125 0.8676 0.8865 + 6086TIP3 OH272880 7.464 7.121 8.440 -0.1212 0.0614 -0.0687 + 6086TIP3 H172881 7.375 7.146 8.466 0.0430 0.1760 0.4065 + 6086TIP3 H272882 7.453 7.046 8.382 -0.4339 -1.4137 1.7953 + 6087TIP3 OH272883 7.816 4.124 10.115 0.0910 -0.0297 -0.7404 + 6087TIP3 H172884 7.816 4.062 10.042 -0.0685 0.1520 -0.8984 + 6087TIP3 H272885 7.832 4.209 10.074 1.4969 -0.1121 -0.3943 + 6088TIP3 OH272886 5.875 7.607 5.690 0.2697 -0.2088 0.6970 + 6088TIP3 H172887 5.892 7.572 5.602 0.0943 -0.9587 0.9537 + 6088TIP3 H272888 5.785 7.637 5.687 -0.0321 -1.0632 0.8747 + 6089TIP3 OH272889 7.789 2.511 14.141 -0.6121 0.1511 -0.4031 + 6089TIP3 H172890 7.731 2.509 14.065 -0.9038 -0.1371 -0.1742 + 6089TIP3 H272891 7.731 2.533 14.215 -0.2057 1.2095 -0.3761 + 6090TIP3 OH272892 10.938 8.869 8.889 0.1174 -0.3285 0.7165 + 6090TIP3 H172893 10.947 8.788 8.839 -0.8963 0.5632 -1.0317 + 6090TIP3 H272894 10.876 8.922 8.838 1.6042 2.0130 1.1565 + 6091TIP3 OH272895 10.879 0.972 13.894 -0.0274 0.5568 0.1845 + 6091TIP3 H172896 10.864 1.049 13.839 -1.5095 -0.7635 -1.3495 + 6091TIP3 H272897 10.970 0.949 13.877 -0.0804 0.9462 -0.7075 + 6092TIP3 OH272898 1.534 11.176 9.252 -0.2706 0.0211 -0.6090 + 6092TIP3 H172899 1.559 11.218 9.335 -0.6076 -0.7115 -0.1212 + 6092TIP3 H272900 1.507 11.088 9.278 -0.0268 -0.3391 -1.5521 + 6093TIP3 OH272901 10.023 8.621 9.334 0.0065 0.2158 0.1497 + 6093TIP3 H172902 10.005 8.540 9.285 1.5271 -0.6088 0.8669 + 6093TIP3 H272903 9.968 8.614 9.412 1.4579 -1.0934 1.1314 + 6094TIP3 OH272904 7.371 0.203 14.404 0.0368 0.1381 -0.5415 + 6094TIP3 H172905 7.278 0.178 14.405 -0.7362 2.7010 -0.6105 + 6094TIP3 H272906 7.412 0.143 14.342 -1.4162 -1.5105 0.0201 + 6095TIP3 OH272907 6.481 5.511 13.812 -0.2282 0.0925 0.2222 + 6095TIP3 H172908 6.435 5.534 13.893 0.3585 -0.8111 0.8421 + 6095TIP3 H272909 6.524 5.592 13.785 -0.2344 0.3518 0.9591 + 6096TIP3 OH272910 5.041 5.244 9.281 0.0834 0.0530 0.7970 + 6096TIP3 H172911 5.099 5.257 9.207 0.5442 0.0071 1.1457 + 6096TIP3 H272912 4.973 5.310 9.271 0.7990 0.8307 0.9778 + 6097TIP3 OH272913 5.397 7.026 8.390 -0.1315 -0.1601 -0.0984 + 6097TIP3 H172914 5.382 7.006 8.483 0.2672 0.3968 0.0938 + 6097TIP3 H272915 5.349 7.108 8.375 -0.5604 -0.4834 -0.5001 + 6098TIP3 OH272916 11.033 8.485 7.237 0.2813 -0.1618 -0.3704 + 6098TIP3 H172917 11.122 8.483 7.202 0.3600 1.4219 -0.2976 + 6098TIP3 H272918 10.977 8.491 7.159 0.2481 -0.6309 -0.3884 + 6099TIP3 OH272919 0.474 7.239 10.365 -0.3413 -0.4616 -0.0605 + 6099TIP3 H172920 0.383 7.240 10.333 -0.3661 0.2124 0.0011 + 6099TIP3 H272921 0.523 7.286 10.298 -0.0861 -0.5889 0.0372 + 6100TIP3 OH272922 8.999 8.272 9.797 0.1690 -0.8040 -0.7818 + 6100TIP3 H172923 9.080 8.229 9.824 0.2709 -0.3295 -0.3139 + 6100TIP3 H272924 8.942 8.267 9.873 -0.0392 -0.6463 -0.9254 + 6101TIP3 OH272925 3.414 5.328 13.591 -0.5490 0.4976 0.4485 + 6101TIP3 H172926 3.433 5.380 13.513 -1.1722 -0.7564 -0.5664 + 6101TIP3 H272927 3.324 5.351 13.615 -2.1704 -2.4829 -2.0538 + 6102TIP3 OH272928 1.915 2.428 10.009 0.5706 -0.0463 0.2695 + 6102TIP3 H172929 1.931 2.401 9.919 -1.2880 -0.3659 0.0148 + 6102TIP3 H272930 1.909 2.523 10.006 0.1981 -0.0811 0.0163 + 6103TIP3 OH272931 2.888 6.327 12.119 0.6359 0.8117 0.2356 + 6103TIP3 H172932 2.855 6.407 12.161 -1.2066 0.4515 -0.4160 + 6103TIP3 H272933 2.871 6.258 12.183 -0.7543 0.4973 -0.4283 + 6104TIP3 OH272934 4.187 8.728 7.831 -0.0167 0.0467 0.0198 + 6104TIP3 H172935 4.257 8.710 7.894 0.0522 0.7623 0.1549 + 6104TIP3 H272936 4.111 8.751 7.884 -0.5673 -1.3809 -0.1054 + 6105TIP3 OH272937 9.523 6.391 13.993 0.4327 0.0144 -0.7117 + 6105TIP3 H172938 9.558 6.470 14.033 0.4352 0.2089 -1.0913 + 6105TIP3 H272939 9.441 6.419 13.952 0.1228 -0.3108 -0.3237 + 6106TIP3 OH272940 10.293 8.689 14.855 -0.2655 0.0701 0.1760 + 6106TIP3 H172941 10.350 8.621 14.818 0.4371 1.0755 -0.6421 + 6106TIP3 H272942 10.320 8.696 14.947 -1.4878 -1.8980 0.7408 + 6107TIP3 OH272943 11.452 6.688 8.159 0.4019 -0.1586 0.1964 + 6107TIP3 H172944 11.368 6.733 8.172 0.4613 -0.4403 1.8134 + 6107TIP3 H272945 11.473 6.702 8.067 -0.3169 1.8477 0.2887 + 6108TIP3 OH272946 6.993 1.485 10.064 -0.0193 0.1592 0.3773 + 6108TIP3 H172947 7.068 1.426 10.073 0.2522 0.7246 2.2490 + 6108TIP3 H272948 6.945 1.475 10.146 -1.1765 0.9342 -0.1802 + 6109TIP3 OH272949 3.771 8.085 8.036 -0.1675 -0.1254 -0.3833 + 6109TIP3 H172950 3.799 8.030 8.109 0.2836 -0.0330 -0.4828 + 6109TIP3 H272951 3.721 8.156 8.077 -2.1076 -1.4213 -0.3679 + 6110TIP3 OH272952 5.367 2.056 11.918 -0.4862 -0.5301 0.6079 + 6110TIP3 H172953 5.383 2.142 11.958 -0.2968 -1.2795 2.2306 + 6110TIP3 H272954 5.273 2.043 11.924 -0.4728 -0.5870 0.6987 + 6111TIP3 OH272955 8.813 11.014 14.087 0.3310 0.4866 -0.3145 + 6111TIP3 H172956 8.778 10.925 14.094 2.9365 -0.7812 -1.6872 + 6111TIP3 H272957 8.808 11.049 14.176 -0.0194 -1.3357 0.4335 + 6112TIP3 OH272958 1.335 10.797 10.305 -0.4903 -0.3942 0.2978 + 6112TIP3 H172959 1.322 10.807 10.399 0.8146 1.5871 0.3112 + 6112TIP3 H272960 1.425 10.766 10.296 -0.3678 0.1273 -0.3326 + 6113TIP3 OH272961 9.645 10.326 9.502 -0.1421 0.1617 -0.3449 + 6113TIP3 H172962 9.710 10.352 9.437 -0.3675 1.1054 -0.1967 + 6113TIP3 H272963 9.696 10.294 9.576 0.1259 -0.2287 -0.6927 + 6114TIP3 OH272964 11.466 7.595 8.358 0.3186 -0.1015 -0.4723 + 6114TIP3 H172965 11.408 7.608 8.283 1.7216 2.8971 -1.1652 + 6114TIP3 H272966 11.425 7.645 8.429 -0.5959 -2.2948 0.6446 + 6115TIP3 OH272967 7.078 5.108 8.615 0.9455 0.1807 0.2734 + 6115TIP3 H172968 7.127 5.164 8.555 -0.4842 1.8485 0.5678 + 6115TIP3 H272969 7.060 5.029 8.565 0.9263 0.9788 -1.0343 + 6116TIP3 OH272970 10.512 5.226 11.619 -0.1767 0.2280 0.3724 + 6116TIP3 H172971 10.454 5.150 11.616 -0.3920 0.3481 1.2145 + 6116TIP3 H272972 10.503 5.266 11.532 -0.1153 -0.6591 -0.0485 + 6117TIP3 OH272973 7.037 10.831 10.192 0.8170 0.1332 -0.7490 + 6117TIP3 H172974 6.950 10.794 10.207 1.1191 -0.0131 0.8253 + 6117TIP3 H272975 7.021 10.909 10.139 -0.1560 -0.4708 -1.3867 + 6118TIP3 OH272976 10.636 11.031 11.743 -0.1624 1.0496 -0.2368 + 6118TIP3 H172977 10.589 11.022 11.660 -0.4852 0.5800 -0.0068 + 6118TIP3 H272978 10.630 10.945 11.783 4.5302 -0.4369 -2.0700 + 6119TIP3 OH272979 10.889 8.406 9.832 -0.3390 -0.2057 -0.2204 + 6119TIP3 H172980 10.981 8.416 9.806 -0.0138 -2.0249 0.0883 + 6119TIP3 H272981 10.871 8.312 9.821 -1.6693 -0.1709 1.2623 + 6120TIP3 OH272982 8.424 7.980 10.368 0.0049 -0.0057 0.0926 + 6120TIP3 H172983 8.490 8.032 10.323 -0.9220 0.2978 -0.9548 + 6120TIP3 H272984 8.393 8.036 10.439 1.9469 -0.7325 1.6339 + 6121TIP3 OH272985 10.169 2.632 14.218 0.1845 0.6547 -0.4400 + 6121TIP3 H172986 10.241 2.615 14.157 -0.3663 -0.6668 -0.7604 + 6121TIP3 H272987 10.211 2.647 14.302 0.8293 -0.5461 -0.5292 + 6122TIP3 OH272988 10.393 5.953 9.764 0.0922 0.0403 0.2774 + 6122TIP3 H172989 10.354 5.923 9.682 -1.1531 2.1472 0.0114 + 6122TIP3 H272990 10.424 6.042 9.744 0.4711 0.2903 1.8668 + 6123TIP3 OH272991 3.101 8.074 9.591 -0.0914 0.1259 -0.4930 + 6123TIP3 H172992 3.089 8.033 9.506 -0.4593 -3.2846 1.0567 + 6123TIP3 H272993 3.013 8.099 9.619 -0.0178 0.8538 -0.8713 + 6124TIP3 OH272994 0.831 7.378 10.578 -0.4189 0.1277 -0.0555 + 6124TIP3 H172995 0.843 7.472 10.575 0.6576 -0.0156 -1.9688 + 6124TIP3 H272996 0.897 7.347 10.639 -0.3342 0.5557 0.0699 + 6125TIP3 OH272997 4.735 6.739 9.929 -0.2061 0.0778 -0.0478 + 6125TIP3 H172998 4.689 6.726 9.846 0.5051 -1.5028 -0.2318 + 6125TIP3 H272999 4.826 6.718 9.910 -0.0678 -0.5388 1.1760 + 6126TIP3 OH273000 8.491 8.399 7.856 0.4494 0.1054 0.3726 + 6126TIP3 H173001 8.532 8.439 7.933 0.8873 1.1072 -0.3565 + 6126TIP3 H273002 8.521 8.453 7.783 -0.2184 -0.6386 -0.4641 + 6127TIP3 OH273003 9.419 10.691 9.747 -0.4534 -0.6497 0.2171 + 6127TIP3 H173004 9.442 10.631 9.676 -0.1182 1.6539 -1.7497 + 6127TIP3 H273005 9.325 10.679 9.760 -0.8916 0.0819 -1.8878 + 6128TIP3 OH273006 10.303 8.727 7.901 0.2766 0.3291 0.2241 + 6128TIP3 H173007 10.342 8.812 7.922 0.6036 0.5827 -1.2829 + 6128TIP3 H273008 10.366 8.686 7.842 -0.4518 -0.4496 -0.0243 + 6129TIP3 OH273009 0.668 8.544 10.536 -0.7082 -0.5016 0.2457 + 6129TIP3 H173010 0.730 8.617 10.538 -0.2348 -0.8748 -0.3672 + 6129TIP3 H273011 0.607 8.567 10.466 -2.3498 0.7064 1.9836 + 6130TIP3 OH273012 10.532 0.447 13.350 0.3836 -0.4247 0.4816 + 6130TIP3 H173013 10.437 0.455 13.339 0.2269 -1.1729 1.1791 + 6130TIP3 H273014 10.569 0.514 13.292 -0.6105 1.4818 1.9629 + 6131TIP3 OH273015 10.407 1.409 13.196 -0.2038 0.1066 0.3814 + 6131TIP3 H173016 10.426 1.337 13.257 -1.2815 0.6777 1.4460 + 6131TIP3 H273017 10.411 1.369 13.110 0.9577 -0.8272 0.8294 + 6132TIP3 OH273018 5.088 1.388 7.262 -0.1889 -0.4921 0.3857 + 6132TIP3 H173019 5.143 1.321 7.221 1.7248 1.1647 0.1258 + 6132TIP3 H273020 5.145 1.432 7.325 -0.5597 2.5647 -1.2351 + 6133TIP3 OH273021 7.616 9.887 10.487 -0.2658 -0.0920 0.4236 + 6133TIP3 H173022 7.562 9.923 10.557 1.3800 1.1650 1.1224 + 6133TIP3 H273023 7.695 9.856 10.532 -0.6390 -2.5355 -0.4645 + 6134TIP3 OH273024 10.235 3.553 9.327 0.0812 -0.3726 -0.1830 + 6134TIP3 H173025 10.190 3.591 9.403 -0.3177 0.1283 -0.6560 + 6134TIP3 H273026 10.259 3.465 9.354 2.4832 0.7073 1.5491 + 6135TIP3 OH273027 5.845 4.149 7.253 -0.1655 -0.0097 -0.2690 + 6135TIP3 H173028 5.770 4.207 7.264 -0.9190 -0.8776 -0.6676 + 6135TIP3 H273029 5.823 4.072 7.305 1.0945 0.2907 0.7518 + 6136TIP3 OH273030 6.479 0.959 12.023 0.0208 0.1978 0.0268 + 6136TIP3 H173031 6.497 0.865 12.026 -0.9069 0.0370 1.4520 + 6136TIP3 H273032 6.493 0.989 12.113 1.9622 1.7787 -0.7344 + 6137TIP3 OH273033 6.812 0.373 11.816 -0.2457 -0.2083 0.1007 + 6137TIP3 H173034 6.901 0.399 11.790 -0.0948 -0.8721 -0.0787 + 6137TIP3 H273035 6.816 0.277 11.822 -0.4182 -0.1307 2.0984 + 6138TIP3 OH273036 6.156 9.272 15.558 0.1410 0.2717 -0.6966 + 6138TIP3 H173037 6.158 9.338 15.488 2.5332 -0.1703 -1.1486 + 6138TIP3 H273038 6.193 9.194 15.517 -1.3196 -0.9654 0.2381 + 6139TIP3 OH273039 6.977 11.283 14.592 0.8671 0.3359 0.4646 + 6139TIP3 H173040 6.932 11.344 14.651 0.5674 1.4312 -0.8297 + 6139TIP3 H273041 7.068 11.282 14.624 0.6077 0.5203 1.2309 + 6140TIP3 OH273042 9.165 5.144 10.178 -0.3948 -0.1592 -0.4681 + 6140TIP3 H173043 9.221 5.152 10.101 0.7544 1.0024 0.4431 + 6140TIP3 H273044 9.145 5.235 10.202 0.0447 -0.4531 1.1299 + 6141TIP3 OH273045 7.537 4.341 14.461 0.3390 0.3186 -0.2194 + 6141TIP3 H173046 7.602 4.272 14.477 0.7728 0.9181 0.7089 + 6141TIP3 H273047 7.453 4.294 14.459 0.6191 -0.2358 0.4702 + 6142TIP3 OH273048 6.770 5.237 11.502 -0.8566 -0.6282 0.4057 + 6142TIP3 H173049 6.795 5.158 11.454 -1.8359 -0.7115 -0.0014 + 6142TIP3 H273050 6.743 5.299 11.434 -1.1988 -0.3512 0.7878 + 6143TIP3 OH273051 3.475 2.679 11.066 0.3349 0.2124 -0.6964 + 6143TIP3 H173052 3.435 2.641 11.144 -1.4250 -0.8417 -2.0364 + 6143TIP3 H273053 3.547 2.732 11.099 -0.0962 -0.5350 1.5964 + 6144TIP3 OH273054 11.109 1.057 12.362 -0.2737 0.3284 -0.1476 + 6144TIP3 H173055 11.117 0.988 12.296 -2.5548 0.7820 -0.9918 + 6144TIP3 H273056 11.189 1.109 12.353 0.0455 -0.3812 -1.6505 + 6145TIP3 OH273057 7.959 1.040 10.362 0.7538 0.3162 0.4777 + 6145TIP3 H173058 7.865 1.049 10.352 0.8238 -0.1121 -0.7265 + 6145TIP3 H273059 7.986 1.122 10.405 -0.3028 -0.1201 2.0536 + 6146TIP3 OH273060 8.037 0.039 11.561 0.1969 -0.1512 0.0436 + 6146TIP3 H173061 8.011 0.063 11.650 0.8914 1.6411 -0.1969 + 6146TIP3 H273062 7.986 -0.040 11.542 -2.2250 1.0851 0.9562 + 6147TIP3 OH273063 0.279 6.201 13.071 0.1603 0.4609 -0.4976 + 6147TIP3 H173064 0.316 6.179 13.157 1.1924 1.9678 -0.5136 + 6147TIP3 H273065 0.234 6.121 13.043 2.7099 -1.2534 -0.0797 + 6148TIP3 OH273066 3.195 10.049 10.262 0.4228 0.1481 0.6349 + 6148TIP3 H173067 3.184 10.041 10.167 -1.4017 -0.2609 0.8511 + 6148TIP3 H273068 3.251 10.126 10.273 1.0098 -0.0326 -0.7709 + 6149TIP3 OH273069 8.682 6.215 14.315 0.2277 0.1258 0.1659 + 6149TIP3 H173070 8.634 6.273 14.255 0.8953 0.1653 -0.3395 + 6149TIP3 H273071 8.639 6.228 14.400 -1.0512 -0.2898 -0.3891 + 6150TIP3 OH273072 7.917 7.748 8.694 -0.3404 0.3822 0.4186 + 6150TIP3 H173073 7.878 7.674 8.648 1.8694 -2.1585 2.2804 + 6150TIP3 H273074 8.010 7.746 8.669 -0.5741 4.3846 -1.6199 + 6151TIP3 OH273075 11.238 11.496 12.859 -0.0152 0.5916 -0.0625 + 6151TIP3 H173076 11.242 11.507 12.954 -1.0480 0.0570 0.0496 + 6151TIP3 H273077 11.327 11.469 12.835 0.0458 -0.0862 0.8621 + 6152TIP3 OH273078 3.009 9.127 12.182 0.8402 -0.4341 0.4855 + 6152TIP3 H173079 3.086 9.107 12.129 -0.4290 -1.3359 -1.1196 + 6152TIP3 H273080 3.020 9.219 12.207 2.1796 -0.4107 -0.1086 + 6153TIP3 OH273081 2.985 0.116 10.030 0.1896 -0.2349 -0.2036 + 6153TIP3 H173082 2.890 0.124 10.018 0.3225 0.5685 -0.8257 + 6153TIP3 H273083 3.022 0.158 9.953 1.0629 0.3541 0.5207 + 6154TIP3 OH273084 5.283 2.713 14.018 0.4078 -0.3280 -0.1572 + 6154TIP3 H173085 5.333 2.787 14.053 -2.1389 0.7810 1.4766 + 6154TIP3 H273086 5.260 2.661 14.095 0.7451 -1.9160 -1.1033 + 6155TIP3 OH273087 9.130 0.081 13.945 -0.0805 0.0997 -0.1034 + 6155TIP3 H173088 9.223 0.091 13.965 -0.1390 1.3240 -0.3991 + 6155TIP3 H273089 9.087 0.099 14.029 -0.0227 -2.2535 0.5256 + 6156TIP3 OH273090 2.616 3.385 13.486 -0.0369 0.4300 -0.3281 + 6156TIP3 H173091 2.705 3.374 13.520 0.4194 1.0459 -1.2846 + 6156TIP3 H273092 2.575 3.448 13.545 1.0379 2.1788 -1.3555 + 6157TIP3 OH273093 6.355 7.058 9.422 -0.1692 0.1666 0.5606 + 6157TIP3 H173094 6.375 7.095 9.508 1.3185 -0.9424 0.7167 + 6157TIP3 H273095 6.286 6.994 9.438 -0.4722 0.5436 0.7835 + 6158TIP3 OH273096 9.338 8.086 14.886 -0.0946 0.5886 0.4460 + 6158TIP3 H173097 9.391 8.088 14.966 -1.7762 -3.3577 1.9374 + 6158TIP3 H273098 9.391 8.035 14.824 -0.9349 -1.1367 1.0655 + 6159TIP3 OH273099 0.478 5.949 10.350 0.6095 -0.0968 0.4587 + 6159TIP3 H173100 0.470 6.032 10.397 -0.9170 0.3856 -0.5519 + 6159TIP3 H273101 0.484 5.883 10.419 -0.0367 0.7113 1.3239 + 6160TIP3 OH273102 0.702 5.095 11.220 -0.5417 -0.3753 -0.6276 + 6160TIP3 H173103 0.726 5.016 11.172 -3.1234 -1.8894 0.3328 + 6160TIP3 H273104 0.651 5.063 11.295 0.8710 2.0426 1.5433 + 6161TIP3 OH273105 10.386 1.379 11.220 0.1537 -0.2229 0.3175 + 6161TIP3 H173106 10.462 1.322 11.206 -0.5494 -0.9503 -0.7097 + 6161TIP3 H273107 10.422 1.468 11.218 0.7098 -0.3686 -2.8619 + 6162TIP3 OH273108 9.902 3.171 12.828 -0.0366 -0.0975 -0.7130 + 6162TIP3 H173109 9.832 3.235 12.844 2.0859 1.9855 1.1199 + 6162TIP3 H273110 9.981 3.224 12.825 1.7605 -2.5860 -0.1262 + 6163TIP3 OH273111 0.994 10.895 9.676 -0.6559 0.4378 0.3512 + 6163TIP3 H173112 1.004 10.818 9.732 -0.5823 0.7571 0.7797 + 6163TIP3 H273113 1.084 10.919 9.652 -0.7616 -1.2522 -2.0612 + 6164TIP3 OH273114 5.844 9.865 9.688 0.3577 0.4840 -0.2100 + 6164TIP3 H173115 5.759 9.899 9.659 0.4871 0.1747 -0.9700 + 6164TIP3 H273116 5.905 9.891 9.619 1.4080 2.9362 1.4849 + 6165TIP3 OH273117 8.287 3.306 14.927 -0.4411 0.2719 0.0056 + 6165TIP3 H173118 8.286 3.210 14.923 0.1836 0.3049 -1.7894 + 6165TIP3 H273119 8.373 3.328 14.962 -1.3033 0.1997 2.3843 + 6166TIP3 OH273120 5.362 6.798 12.645 0.3860 -0.0689 -0.5535 + 6166TIP3 H173121 5.279 6.752 12.657 0.8982 -0.8711 -0.0349 + 6166TIP3 H273122 5.380 6.790 12.551 0.0375 -0.1557 -0.6161 + 6167TIP3 OH273123 9.785 10.086 13.061 -0.1187 -0.0482 0.1073 + 6167TIP3 H173124 9.710 10.067 13.005 0.0329 -2.3188 0.5854 + 6167TIP3 H273125 9.862 10.064 13.008 0.2118 1.3678 -0.0496 + 6168TIP3 OH273126 8.792 10.068 9.727 0.7606 -0.2813 0.3226 + 6168TIP3 H173127 8.770 10.016 9.650 1.1935 -0.0182 0.0151 + 6168TIP3 H273128 8.754 10.154 9.709 0.8134 -0.2366 0.4286 + 6169TIP3 OH273129 0.551 10.575 11.057 -0.0802 -0.1987 0.0945 + 6169TIP3 H173130 0.574 10.666 11.037 1.0268 -0.4286 0.2625 + 6169TIP3 H273131 0.634 10.534 11.081 -0.8952 -0.7088 2.2214 + 6170TIP3 OH273132 7.781 2.395 11.155 0.0665 0.4985 0.1820 + 6170TIP3 H173133 7.764 2.387 11.061 2.5160 0.4992 -0.3251 + 6170TIP3 H273134 7.756 2.486 11.175 -0.4646 0.5066 -0.4536 + 6171TIP3 OH273135 10.613 4.025 9.436 -0.1795 -0.1622 -0.2284 + 6171TIP3 H173136 10.597 3.935 9.409 -0.1335 -0.5679 1.0178 + 6171TIP3 H273137 10.698 4.022 9.481 -1.2304 -0.0153 1.9221 + 6172TIP3 OH273138 10.508 9.409 11.299 -0.6228 0.2697 0.3886 + 6172TIP3 H173139 10.564 9.335 11.321 -2.2601 -1.7980 -1.8711 + 6172TIP3 H273140 10.437 9.405 11.364 -1.3938 -1.0220 -0.4939 + 6173TIP3 OH273141 0.987 9.307 11.992 -0.2376 0.3254 0.9010 + 6173TIP3 H173142 0.976 9.224 12.039 -0.0576 -0.5954 -0.6208 + 6173TIP3 H273143 1.075 9.301 11.954 -0.6584 0.7130 -0.1607 + 6174TIP3 OH273144 1.798 0.862 10.302 0.2714 -0.1783 0.5600 + 6174TIP3 H173145 1.872 0.823 10.350 1.4961 2.3292 0.8467 + 6174TIP3 H273146 1.744 0.903 10.369 1.0771 1.8766 0.0056 + 6175TIP3 OH273147 0.600 1.877 7.723 0.3222 0.4288 -0.5210 + 6175TIP3 H173148 0.541 1.827 7.667 -0.1826 0.3060 0.1076 + 6175TIP3 H273149 0.549 1.954 7.749 0.4728 0.3834 -0.0750 + 6176TIP3 OH273150 0.877 5.080 8.394 -0.0230 -0.4770 0.5354 + 6176TIP3 H173151 0.855 5.160 8.442 -1.5756 -0.1014 -0.7366 + 6176TIP3 H273152 0.848 5.009 8.452 -0.2105 -0.0881 0.9248 + 6177TIP3 OH273153 7.839 7.436 9.022 -0.0388 0.1358 -0.0933 + 6177TIP3 H173154 7.744 7.432 9.021 -0.0502 0.3625 -0.5529 + 6177TIP3 H273155 7.867 7.354 9.061 -0.4200 -0.1171 -0.3490 + 6178TIP3 OH273156 0.610 5.788 12.655 0.1006 0.5662 -0.3121 + 6178TIP3 H173157 0.548 5.852 12.621 -0.0603 0.9049 0.6192 + 6178TIP3 H273158 0.650 5.750 12.576 -0.9555 0.6586 -0.9151 + 6179TIP3 OH273159 3.757 9.088 10.898 0.0902 -0.0842 0.0349 + 6179TIP3 H173160 3.688 9.151 10.876 -0.3852 -0.7310 -0.4005 + 6179TIP3 H273161 3.770 9.098 10.992 0.6418 1.2626 -0.1749 + 6180TIP3 OH273162 2.200 3.992 12.404 -0.5304 0.0173 0.3695 + 6180TIP3 H173163 2.184 3.943 12.323 -1.7216 0.4068 0.3527 + 6180TIP3 H273164 2.180 3.929 12.473 0.1472 -0.2092 0.3593 + 6181TIP3 OH273165 0.562 1.726 12.642 -0.2794 -0.1498 0.0039 + 6181TIP3 H173166 0.548 1.668 12.717 -2.0300 1.3187 0.8909 + 6181TIP3 H273167 0.645 1.769 12.661 0.9824 -2.1580 -0.6035 + 6182TIP3 OH273168 10.879 9.714 11.341 -0.5525 -0.2529 0.0242 + 6182TIP3 H173169 10.908 9.624 11.327 -0.3817 -0.0691 -0.9077 + 6182TIP3 H273170 10.783 9.708 11.346 -0.7540 -0.2549 -2.4123 + 6183TIP3 OH273171 4.286 0.606 10.912 -0.1351 -0.0826 0.6916 + 6183TIP3 H173172 4.260 0.556 10.834 -0.2019 -0.0915 0.7189 + 6183TIP3 H273173 4.315 0.539 10.975 0.1979 -0.0551 0.5688 + 6184TIP3 OH273174 8.858 10.116 8.312 0.1929 0.2503 -0.1232 + 6184TIP3 H173175 8.849 10.207 8.282 -2.6747 0.2791 0.5326 + 6184TIP3 H273176 8.838 10.121 8.406 1.2361 -0.9163 0.1773 + 6185TIP3 OH273177 8.126 3.916 8.977 -0.5006 -0.3197 -0.0192 + 6185TIP3 H173178 8.057 3.947 9.036 -0.1655 -1.8128 1.2023 + 6185TIP3 H273179 8.208 3.936 9.022 -0.2277 -1.0074 -0.1920 + 6186TIP3 OH273180 1.496 10.090 13.071 0.4791 0.1573 -0.0574 + 6186TIP3 H173181 1.546 10.034 13.013 -0.5873 -1.0181 0.1243 + 6186TIP3 H273182 1.562 10.134 13.125 1.4116 0.3849 -1.3442 + 6187TIP3 OH273183 4.690 8.504 10.488 0.5940 -0.1215 0.2085 + 6187TIP3 H173184 4.723 8.439 10.425 0.3167 -0.4629 0.4108 + 6187TIP3 H273185 4.596 8.509 10.471 0.7606 0.9703 -0.4715 + 6188TIP3 OH273186 6.059 3.213 10.065 0.4793 0.3473 -0.1414 + 6188TIP3 H173187 6.039 3.211 10.159 1.1645 -2.3442 0.0288 + 6188TIP3 H273188 5.982 3.175 10.023 0.9591 -0.2648 -0.4772 + 6189TIP3 OH273189 9.540 8.986 14.130 -0.6744 0.5144 -0.4439 + 6189TIP3 H173190 9.597 8.910 14.119 -1.3524 -0.1708 0.5389 + 6189TIP3 H273191 9.588 9.059 14.091 0.8893 -0.0276 0.3876 + 6190TIP3 OH273192 7.445 3.322 13.481 0.4399 -0.1682 0.8442 + 6190TIP3 H173193 7.522 3.354 13.528 0.5582 -0.0195 0.5552 + 6190TIP3 H273194 7.467 3.233 13.456 1.0847 0.3119 -0.4273 + 6191TIP3 OH273195 4.870 6.034 10.641 -0.0354 0.6534 -0.5102 + 6191TIP3 H173196 4.869 5.998 10.729 0.6941 0.4466 -0.5760 + 6191TIP3 H273197 4.840 5.962 10.585 -0.3766 0.7444 -0.4428 + 6192TIP3 OH273198 0.413 5.957 8.926 0.1616 -0.2244 0.2265 + 6192TIP3 H173199 0.409 6.025 8.993 0.4440 0.8276 -0.8037 + 6192TIP3 H273200 0.322 5.929 8.915 0.2287 -1.2449 1.8400 + 6193TIP3 OH273201 0.240 4.800 9.925 -0.4685 -0.4079 -0.7504 + 6193TIP3 H173202 0.297 4.871 9.954 -0.5268 -0.9503 0.7999 + 6193TIP3 H273203 0.300 4.733 9.893 -0.3516 -0.1285 -1.1186 + 6194TIP3 OH273204 4.072 10.362 12.919 -0.3556 -0.1084 -0.6055 + 6194TIP3 H173205 4.032 10.315 12.992 0.0000 0.9274 0.2805 + 6194TIP3 H273206 4.026 10.330 12.842 -1.0994 -0.8445 0.1269 + 6195TIP3 OH273207 10.792 8.617 12.366 0.1468 0.7150 0.3364 + 6195TIP3 H173208 10.765 8.566 12.290 0.6210 0.7189 0.1667 + 6195TIP3 H273209 10.731 8.591 12.435 0.2610 0.0677 0.1952 + 6196TIP3 OH273210 4.125 0.477 8.726 -0.2846 -0.2670 0.0751 + 6196TIP3 H173211 4.106 0.415 8.797 -2.1747 -1.4781 -1.3840 + 6196TIP3 H273212 4.079 0.557 8.751 0.0569 -0.2846 0.7741 + 6197TIP3 OH273213 7.322 5.952 11.435 -0.5342 -0.4993 -0.4837 + 6197TIP3 H173214 7.282 5.983 11.355 0.9231 0.2463 -0.9610 + 6197TIP3 H273215 7.332 6.031 11.489 1.5571 -0.3652 -0.9786 + 6198TIP3 OH273216 6.865 5.008 11.340 0.5220 0.1925 -0.0281 + 6198TIP3 H173217 6.941 5.018 11.282 0.1221 -0.7120 -0.7284 + 6198TIP3 H273218 6.874 4.920 11.377 0.1456 0.3192 0.3813 + 6199TIP3 OH273219 1.898 7.452 13.642 -0.1642 0.5798 0.0348 + 6199TIP3 H173220 1.946 7.533 13.659 0.2371 0.2034 0.7167 + 6199TIP3 H273221 1.850 7.434 13.723 -0.0285 -0.0118 -0.0108 + 6200TIP3 OH273222 4.377 9.503 10.086 0.1417 -0.1307 -0.2681 + 6200TIP3 H173223 4.339 9.440 10.026 -0.2397 -0.3601 0.2093 + 6200TIP3 H273224 4.471 9.492 10.076 0.1211 0.7435 -1.7806 + 6201TIP3 OH273225 8.293 6.195 12.903 0.2124 0.1099 0.2771 + 6201TIP3 H173226 8.312 6.187 12.810 -0.1329 2.6451 -0.0843 + 6201TIP3 H273227 8.373 6.231 12.942 0.3376 -0.8842 0.9572 + 6202TIP3 OH273228 3.530 0.235 11.526 0.7263 0.2366 0.4434 + 6202TIP3 H173229 3.615 0.263 11.491 1.0534 0.0449 1.0678 + 6202TIP3 H273230 3.474 0.226 11.449 1.4086 -0.0812 -0.0220 + 6203TIP3 OH273231 0.744 6.625 9.217 0.0881 0.3629 0.1204 + 6203TIP3 H173232 0.676 6.644 9.281 0.7142 0.9769 0.6133 + 6203TIP3 H273233 0.696 6.592 9.140 -0.6678 -0.4420 0.9090 + 6204TIP3 OH273234 10.407 10.279 7.873 -0.7901 0.1840 -0.5713 + 6204TIP3 H173235 10.348 10.317 7.938 -0.0851 0.7928 -0.2678 + 6204TIP3 H273236 10.350 10.228 7.815 -1.3902 -0.6030 0.6851 + 6205TIP3 OH273237 5.372 11.382 10.234 -0.5369 0.5143 -0.1837 + 6205TIP3 H173238 5.355 11.394 10.140 0.4824 0.9047 -0.3339 + 6205TIP3 H273239 5.414 11.463 10.261 1.2385 -0.4426 0.0874 + 6206TIP3 OH273240 7.182 1.274 13.882 0.2676 -0.0068 -0.6375 + 6206TIP3 H173241 7.177 1.237 13.794 2.9695 0.3658 -1.0362 + 6206TIP3 H273242 7.220 1.204 13.935 -1.7841 -0.4063 0.4230 + 6207TIP3 OH273243 7.610 7.677 8.457 0.8805 -0.8260 0.0249 + 6207TIP3 H173244 7.517 7.655 8.468 0.3014 1.5251 0.4742 + 6207TIP3 H273245 7.619 7.763 8.498 2.6136 0.3524 -2.5333 + 6208TIP3 OH273246 3.056 4.953 8.642 -0.0509 -0.1119 -0.1897 + 6208TIP3 H173247 3.070 5.004 8.722 -1.0565 0.5136 -0.4009 + 6208TIP3 H273248 3.025 5.017 8.578 3.0666 -0.0407 -1.8728 + 6209TIP3 OH273249 6.929 2.126 14.054 -0.1416 0.0336 0.4573 + 6209TIP3 H173250 6.900 2.216 14.072 -0.8165 -0.0273 -0.2583 + 6209TIP3 H273251 7.018 2.123 14.088 0.5828 1.5576 -1.1162 + 6210TIP3 OH273252 0.651 8.408 13.217 -0.1598 0.0115 -0.2256 + 6210TIP3 H173253 0.630 8.370 13.131 0.9143 -0.0925 -0.4597 + 6210TIP3 H273254 0.607 8.351 13.280 -1.3621 0.3685 -0.7137 + 6211TIP3 OH273255 9.616 6.295 14.276 0.0812 0.0657 -0.0159 + 6211TIP3 H173256 9.574 6.298 14.191 -4.1076 -0.0806 1.8157 + 6211TIP3 H273257 9.634 6.202 14.290 -2.0560 -0.3416 0.3816 + 6212TIP3 OH273258 7.338 11.029 12.130 -0.3381 0.6726 0.1136 + 6212TIP3 H173259 7.284 10.975 12.072 -0.8985 0.3667 0.8961 + 6212TIP3 H273260 7.292 11.026 12.214 0.8734 0.4439 0.7931 + 6213TIP3 OH273261 5.064 5.145 10.964 -0.2179 0.0734 -0.0146 + 6213TIP3 H173262 4.975 5.176 10.983 0.4417 1.7104 0.5828 + 6213TIP3 H273263 5.051 5.063 10.915 -2.0521 0.5803 -0.4597 + 6214TIP3 OH273264 2.489 6.134 8.607 0.5266 0.4520 -0.0624 + 6214TIP3 H173265 2.463 6.128 8.515 -1.2996 -2.3591 0.5002 + 6214TIP3 H273266 2.574 6.089 8.610 0.7749 0.8848 -0.4066 + 6215TIP3 OH273267 8.588 7.361 8.396 -0.6070 -0.2298 0.2714 + 6215TIP3 H173268 8.658 7.395 8.341 -2.3544 2.1351 -0.6447 + 6215TIP3 H273269 8.543 7.297 8.341 0.2866 -1.1283 0.5659 + 6216TIP3 OH273270 4.938 2.772 9.106 -0.5487 -0.0833 -0.2020 + 6216TIP3 H173271 4.917 2.830 9.033 0.3897 -0.2967 -0.6560 + 6216TIP3 H273272 5.024 2.735 9.083 0.1835 0.5371 1.4322 + 6217TIP3 OH273273 6.636 0.672 7.562 0.2423 0.1398 0.2125 + 6217TIP3 H173274 6.724 0.711 7.562 -0.3930 1.6920 1.3881 + 6217TIP3 H273275 6.613 0.664 7.470 1.5597 -0.1860 -0.1129 + 6218TIP3 OH273276 9.125 10.002 12.465 1.1084 -0.0734 -0.0599 + 6218TIP3 H173277 9.044 10.051 12.450 0.5967 -0.4594 1.3355 + 6218TIP3 H273278 9.163 9.993 12.377 0.3059 1.2246 -0.5778 + 6219TIP3 OH273279 9.242 3.035 9.613 -0.1136 0.4122 0.1216 + 6219TIP3 H173280 9.177 3.091 9.654 0.6865 0.5005 1.3117 + 6219TIP3 H273281 9.196 2.952 9.599 -0.4010 0.3721 1.2275 + 6220TIP3 OH273282 4.620 7.466 8.334 0.4493 0.1105 -0.2768 + 6220TIP3 H173283 4.648 7.376 8.320 0.1064 -0.0347 -0.0523 + 6220TIP3 H273284 4.676 7.519 8.277 -0.2515 -0.3593 -1.4125 + 6221TIP3 OH273285 7.378 9.251 11.082 -0.1335 -0.3797 -0.0781 + 6221TIP3 H173286 7.458 9.303 11.072 -0.5700 0.3841 0.3449 + 6221TIP3 H273287 7.313 9.313 11.115 -0.5582 -1.2759 0.8317 + 6222TIP3 OH273288 10.465 11.438 13.123 0.4602 -0.3658 0.1040 + 6222TIP3 H173289 10.535 11.377 13.147 -1.4308 -1.9627 2.0435 + 6222TIP3 H273290 10.385 11.386 13.133 -0.9879 0.7850 -3.9065 + 6223TIP3 OH273291 9.813 0.321 7.719 0.6708 0.1648 0.4046 + 6223TIP3 H173292 9.770 0.242 7.686 -0.7559 0.5596 1.2153 + 6223TIP3 H273293 9.832 0.302 7.810 0.1062 0.8183 0.6690 + 6224TIP3 OH273294 2.405 6.407 10.426 0.6277 0.2844 0.0859 + 6224TIP3 H173295 2.354 6.460 10.487 -0.4106 1.7339 -1.8992 + 6224TIP3 H273296 2.491 6.449 10.424 0.2089 1.1638 -0.4933 + 6225TIP3 OH273297 8.922 7.578 9.444 -0.2837 0.1426 0.1650 + 6225TIP3 H173298 8.959 7.659 9.409 -0.8584 1.2152 1.9238 + 6225TIP3 H273299 8.831 7.578 9.414 -0.6309 0.7996 1.1722 + 6226TIP3 OH273300 4.600 3.056 8.536 -0.1185 -0.2674 0.1781 + 6226TIP3 H173301 4.612 2.969 8.575 0.2909 0.7855 2.6002 + 6226TIP3 H273302 4.602 3.116 8.611 1.9091 2.0790 -1.5697 + 6227TIP3 OH273303 7.948 8.765 11.112 -0.0979 -0.2144 0.0338 + 6227TIP3 H173304 7.951 8.705 11.186 0.5601 -0.1427 0.0772 + 6227TIP3 H273305 7.867 8.744 11.066 0.4897 -1.6677 -0.3843 + 6228TIP3 OH273306 4.776 8.016 12.085 -0.3721 0.4180 0.1925 + 6228TIP3 H173307 4.868 7.989 12.084 -0.2163 0.8580 -2.0081 + 6228TIP3 H273308 4.779 8.110 12.099 -0.6397 0.1537 2.2934 + 6229TIP3 OH273309 10.779 7.491 8.232 0.8441 0.4212 0.2827 + 6229TIP3 H173310 10.750 7.487 8.323 0.7996 2.4768 0.4069 + 6229TIP3 H273311 10.866 7.451 8.233 1.2290 1.2247 1.4287 + 6230TIP3 OH273312 1.818 9.124 8.315 0.4813 -0.4883 0.0356 + 6230TIP3 H173313 1.869 9.121 8.233 0.3395 -0.2873 -0.0595 + 6230TIP3 H273314 1.734 9.163 8.289 -0.0380 -1.5757 0.0261 + 6231TIP3 OH273315 7.929 6.156 8.196 0.0506 -0.4015 -0.3493 + 6231TIP3 H173316 7.898 6.217 8.263 0.1338 -0.4602 -0.2579 + 6231TIP3 H273317 7.972 6.086 8.245 -1.3505 -1.2988 -0.3699 + 6232TIP3 OH273318 10.654 3.394 10.710 0.7578 -0.0913 -0.0103 + 6232TIP3 H173319 10.634 3.300 10.710 3.5143 -0.7993 1.9169 + 6232TIP3 H273320 10.653 3.419 10.617 1.3097 -2.3632 -0.6890 + 6233TIP3 OH273321 7.833 10.043 11.921 0.0117 0.1953 0.1033 + 6233TIP3 H173322 7.892 10.018 11.992 -0.0575 1.8895 0.7991 + 6233TIP3 H273323 7.872 10.003 11.843 1.3704 0.1997 0.7368 + 6234TIP3 OH273324 8.449 2.423 13.022 -0.0061 0.4874 -0.6098 + 6234TIP3 H173325 8.404 2.453 13.101 -0.7058 0.4168 -0.9755 + 6234TIP3 H273326 8.526 2.480 13.016 -0.4409 1.1082 -0.3869 + 6235TIP3 OH273327 7.035 8.924 13.315 0.2921 0.0249 -0.2513 + 6235TIP3 H173328 7.043 8.887 13.227 -0.1365 0.5375 -0.5127 + 6235TIP3 H273329 6.986 9.006 13.302 -2.0326 -1.1046 0.7621 + 6236TIP3 OH273330 7.696 2.417 8.858 0.2783 0.2140 0.4865 + 6236TIP3 H173331 7.726 2.352 8.921 -0.0787 1.3513 1.8701 + 6236TIP3 H273332 7.673 2.493 8.911 -0.7348 0.9493 -0.9537 + 6237TIP3 OH273333 10.393 1.224 10.953 -0.3235 0.9204 0.3618 + 6237TIP3 H173334 10.405 1.240 10.860 -2.4272 -0.8217 -0.2862 + 6237TIP3 H273335 10.353 1.304 10.986 -4.1965 -0.1059 -1.3399 + 6238TIP3 OH273336 11.098 7.537 7.216 0.3356 -0.1174 -0.0622 + 6238TIP3 H173337 11.051 7.589 7.150 -0.9579 -0.1598 0.7853 + 6238TIP3 H273338 11.032 7.476 7.250 1.3012 -0.9281 0.4081 + 6239TIP3 OH273339 5.210 6.501 9.357 -0.2983 -0.1175 -0.0862 + 6239TIP3 H173340 5.121 6.536 9.362 -1.0799 -2.0914 1.3764 + 6239TIP3 H273341 5.260 6.552 9.421 -1.0132 -0.5761 0.8642 + 6240TIP3 OH273342 7.113 7.320 13.863 0.2336 0.0704 -0.1023 + 6240TIP3 H173343 7.078 7.280 13.943 0.4791 0.0779 0.0112 + 6240TIP3 H273344 7.036 7.339 13.810 0.0194 0.6442 0.4002 + 6241TIP3 OH273345 10.442 1.054 11.920 0.7057 0.0159 0.0166 + 6241TIP3 H173346 10.412 1.140 11.893 -1.5244 -0.7413 -0.1138 + 6241TIP3 H273347 10.453 1.005 11.838 -0.1551 -0.4577 0.1725 + 6242TIP3 OH273348 6.383 5.213 8.852 0.0281 -0.1119 0.0774 + 6242TIP3 H173349 6.318 5.214 8.782 -0.0497 -2.9112 -0.0103 + 6242TIP3 H273350 6.343 5.263 8.923 -1.1924 0.2218 -0.8102 + 6243TIP3 OH273351 0.076 7.143 12.694 0.3586 -0.1471 0.0155 + 6243TIP3 H173352 0.153 7.186 12.656 0.1847 -0.3395 -0.5724 + 6243TIP3 H273353 0.092 7.141 12.788 0.4504 1.0469 0.0319 + 6244TIP3 OH273354 7.589 9.340 10.209 -0.2944 -0.3724 0.3441 + 6244TIP3 H173355 7.592 9.245 10.198 1.4210 -0.1895 -1.3473 + 6244TIP3 H273356 7.581 9.375 10.120 -2.4340 1.0874 1.0230 + 6245TIP3 OH273357 8.932 3.822 6.856 -0.4493 0.1143 -0.1415 + 6245TIP3 H173358 8.893 3.765 6.790 -0.8238 -0.1239 0.2762 + 6245TIP3 H273359 8.880 3.806 6.935 -1.1249 1.6663 -0.2306 + 6246TIP3 OH273360 7.077 1.316 9.262 0.5737 0.2489 0.3993 + 6246TIP3 H173361 6.991 1.290 9.294 0.8778 0.3472 1.3036 + 6246TIP3 H273362 7.138 1.254 9.302 0.8853 -0.1058 -0.5941 + 6247TIP3 OH273363 11.082 7.186 14.520 -0.2571 0.1111 -0.1036 + 6247TIP3 H173364 11.106 7.204 14.611 3.4049 0.8126 -1.0568 + 6247TIP3 H273365 11.068 7.273 14.482 -1.4770 -0.1681 -0.3360 + 6248TIP3 OH273366 7.434 2.049 9.137 -0.7913 -0.0446 -0.4391 + 6248TIP3 H173367 7.416 1.957 9.117 0.3237 -0.1007 -1.2720 + 6248TIP3 H273368 7.349 2.085 9.164 -1.0250 -1.5874 1.0452 + 6249TIP3 OH273369 5.864 6.841 15.248 0.0327 -0.0481 0.0790 + 6249TIP3 H173370 5.935 6.889 15.206 0.8234 1.4248 2.7979 + 6249TIP3 H273371 5.838 6.896 15.322 -2.4294 -1.6040 0.5143 + 6250TIP3 OH273372 6.460 5.366 10.944 -0.0834 0.3079 -0.0398 + 6250TIP3 H173373 6.438 5.424 11.016 2.0883 1.1977 -0.0407 + 6250TIP3 H273374 6.435 5.279 10.975 0.4901 0.7160 1.6551 + 6251TIP3 OH273375 2.643 10.795 11.973 0.5908 -0.6802 -0.1544 + 6251TIP3 H173376 2.601 10.853 12.037 1.2031 -0.7354 0.3090 + 6251TIP3 H273377 2.651 10.849 11.894 -2.7674 -1.4803 -1.1698 + 6252TIP3 OH273378 6.166 9.239 12.769 -0.1680 -0.6045 -0.1703 + 6252TIP3 H173379 6.236 9.174 12.776 1.0638 0.5882 -0.7845 + 6252TIP3 H273380 6.117 9.213 12.691 -0.4668 -1.4916 0.3030 + 6253TIP3 OH273381 7.267 9.650 14.205 0.3830 0.1808 0.3436 + 6253TIP3 H173382 7.262 9.555 14.195 -0.5655 0.2424 0.1083 + 6253TIP3 H273383 7.334 9.677 14.143 -1.7522 0.0122 -2.1951 + 6254TIP3 OH273384 1.569 7.197 11.496 -0.2920 -0.1668 0.1509 + 6254TIP3 H173385 1.590 7.240 11.579 -0.5786 -0.0317 0.1539 + 6254TIP3 H273386 1.643 7.138 11.480 0.5326 0.9267 -0.2681 + 6255TIP3 OH273387 4.187 0.786 13.812 -0.0593 -0.4332 0.1318 + 6255TIP3 H173388 4.126 0.827 13.750 0.2986 1.6311 1.0774 + 6255TIP3 H273389 4.131 0.735 13.870 -0.7647 0.3881 0.1933 + 6256TIP3 OH273390 0.823 4.337 10.273 -0.0875 -0.0849 -0.6744 + 6256TIP3 H173391 0.852 4.267 10.214 -2.4609 -0.9719 -0.9055 + 6256TIP3 H273392 0.729 4.347 10.253 -0.1439 2.1033 0.4542 + 6257TIP3 OH273393 9.988 9.296 10.670 -0.6783 0.2478 0.1429 + 6257TIP3 H173394 9.920 9.339 10.618 0.7045 2.2223 -0.1699 + 6257TIP3 H273395 10.055 9.272 10.605 -1.6794 -3.2308 0.1780 + 6258TIP3 OH273396 3.706 4.737 10.783 0.5338 0.0870 -0.0034 + 6258TIP3 H173397 3.632 4.750 10.723 -0.2069 0.6560 1.0097 + 6258TIP3 H273398 3.666 4.706 10.864 1.0924 2.6690 1.3755 + 6259TIP3 OH273399 5.092 7.540 11.115 0.4856 0.0495 0.1454 + 6259TIP3 H173400 5.051 7.584 11.189 0.3487 -0.7354 0.5519 + 6259TIP3 H273401 5.093 7.448 11.140 0.8318 -0.1709 -0.6494 + 6260TIP3 OH273402 9.572 7.187 12.309 0.2332 0.2258 -0.0487 + 6260TIP3 H173403 9.515 7.112 12.291 0.0894 0.5319 -0.9419 + 6260TIP3 H273404 9.515 7.264 12.302 0.0304 0.3740 2.3717 + 6261TIP3 OH273405 7.065 7.502 8.146 0.2858 -0.0217 0.1812 + 6261TIP3 H173406 7.005 7.470 8.214 -2.0573 2.8176 -0.3215 + 6261TIP3 H273407 7.064 7.597 8.157 0.8940 0.4400 -2.9421 + 6262TIP3 OH273408 8.356 1.550 9.247 -0.0442 0.4005 0.0258 + 6262TIP3 H173409 8.306 1.489 9.192 -0.5756 0.2224 0.6779 + 6262TIP3 H273410 8.421 1.589 9.189 0.7927 -1.3322 -0.2574 + 6263TIP3 OH273411 0.438 8.197 8.154 0.1849 0.2964 0.2524 + 6263TIP3 H173412 0.376 8.132 8.185 -1.1963 0.1952 -2.3739 + 6263TIP3 H273413 0.518 8.148 8.137 -0.0674 -0.2389 0.5874 + 6264TIP3 OH273414 3.149 7.101 10.223 0.1592 -0.3744 -0.0021 + 6264TIP3 H173415 3.055 7.108 10.240 -0.1376 -1.1326 -1.2157 + 6264TIP3 H273416 3.177 7.026 10.275 -0.0488 -0.5745 -0.1776 + 6265TIP3 OH273417 4.704 6.453 11.802 -0.0262 -0.1566 -0.0262 + 6265TIP3 H173418 4.781 6.396 11.797 -0.3211 -0.4380 -2.3007 + 6265TIP3 H273419 4.671 6.457 11.713 -1.3837 1.7418 0.4949 + 6266TIP3 OH273420 8.159 3.917 11.200 0.5332 -0.1420 -0.0047 + 6266TIP3 H173421 8.236 3.880 11.243 0.6215 0.6634 0.5607 + 6266TIP3 H273422 8.092 3.849 11.206 0.8725 -0.4369 0.4715 + 6267TIP3 OH273423 9.237 7.090 12.044 0.0492 -0.5057 -0.2923 + 6267TIP3 H173424 9.319 7.112 12.000 0.5914 -0.6588 0.6043 + 6267TIP3 H273425 9.265 7.044 12.123 -0.8868 -0.1372 0.2641 + 6268TIP3 OH273426 4.355 6.396 8.031 -0.1197 0.4689 0.1508 + 6268TIP3 H173427 4.284 6.351 7.986 0.2733 -2.1098 1.8888 + 6268TIP3 H273428 4.311 6.455 8.092 -0.7031 0.7429 -0.5196 + 6269TIP3 OH273429 8.198 3.906 7.984 -0.2605 -0.2875 -0.5689 + 6269TIP3 H173430 8.146 3.832 7.953 -0.5984 -0.9107 1.3791 + 6269TIP3 H273431 8.284 3.894 7.943 -0.7231 -0.9476 -1.3790 + 6270TIP3 OH273432 2.590 6.652 12.142 -0.6339 -0.0297 0.1544 + 6270TIP3 H173433 2.513 6.599 12.160 -0.1185 -1.0573 -0.6072 + 6270TIP3 H273434 2.567 6.703 12.065 -0.9776 0.5825 0.6451 + 6271TIP3 OH273435 10.899 5.020 14.162 -0.5482 -0.0815 0.0288 + 6271TIP3 H173436 10.939 4.985 14.241 -1.4806 -0.6536 0.2510 + 6271TIP3 H273437 10.947 5.102 14.146 -0.5895 0.2254 1.3756 + 6272TIP3 OH273438 8.384 10.568 10.433 -0.3931 0.2192 -0.1363 + 6272TIP3 H173439 8.377 10.657 10.397 0.2847 -0.1372 -1.2020 + 6272TIP3 H273440 8.294 10.543 10.452 -0.8545 0.2800 -2.0170 + 6273TIP3 OH273441 6.836 1.375 9.351 0.7607 0.3355 -0.4700 + 6273TIP3 H173442 6.873 1.331 9.427 -1.3231 0.6795 0.8313 + 6273TIP3 H273443 6.755 1.327 9.332 -0.6429 2.4550 -0.1286 + 6274TIP3 OH273444 5.535 1.489 15.204 0.0389 -0.1278 -0.0140 + 6274TIP3 H173445 5.527 1.499 15.299 -2.3668 -0.6966 -0.0798 + 6274TIP3 H273446 5.602 1.552 15.178 0.7510 0.0350 2.0462 + 6275TIP3 OH273447 3.039 1.677 10.711 -0.3100 0.6255 -0.0809 + 6275TIP3 H173448 2.960 1.677 10.657 -1.2632 -0.0113 1.2629 + 6275TIP3 H273449 3.067 1.586 10.715 -0.1372 0.6894 0.3215 + 6276TIP3 OH273450 2.225 4.313 8.166 -0.2049 -0.1774 0.2326 + 6276TIP3 H173451 2.136 4.333 8.197 -0.1428 -1.4819 1.3248 + 6276TIP3 H273452 2.227 4.348 8.077 -1.6679 0.2672 0.3442 + 6277TIP3 OH273453 7.625 6.410 11.817 -0.4895 0.1000 -0.4371 + 6277TIP3 H173454 7.542 6.369 11.840 -0.5585 0.5499 0.1232 + 6277TIP3 H273455 7.657 6.448 11.898 -0.1562 0.6804 -0.8337 + 6278TIP3 OH273456 1.120 7.973 13.651 -0.6636 0.0005 0.3156 + 6278TIP3 H173457 1.184 7.930 13.595 -2.2719 -1.5598 -0.3976 + 6278TIP3 H273458 1.057 8.013 13.591 -0.3134 1.7128 1.0009 + 6279TIP3 OH273459 6.233 2.730 12.435 0.4688 0.1161 0.0085 + 6279TIP3 H173460 6.319 2.690 12.449 0.9614 0.8430 -0.8694 + 6279TIP3 H273461 6.180 2.660 12.395 0.1841 -0.7905 1.8614 + 6280TIP3 OH273462 9.772 5.915 8.317 0.0393 0.6095 -0.2686 + 6280TIP3 H173463 9.838 5.909 8.249 0.8412 0.9372 0.4741 + 6280TIP3 H273464 9.788 5.999 8.360 -0.9558 0.7672 -0.1744 + 6281TIP3 OH273465 6.783 0.369 9.450 0.2306 0.2716 -0.0701 + 6281TIP3 H173466 6.735 0.360 9.368 -0.4480 -0.2736 0.3730 + 6281TIP3 H273467 6.875 0.353 9.426 0.3367 2.1131 -1.0721 + 6282TIP3 OH273468 0.735 3.387 10.811 0.1188 -0.1583 -0.4242 + 6282TIP3 H173469 0.712 3.334 10.735 -1.0097 -0.4320 0.0857 + 6282TIP3 H273470 0.748 3.324 10.882 1.2169 0.0894 -0.3775 + 6283TIP3 OH273471 0.938 6.587 9.755 -0.5098 0.4311 -0.7527 + 6283TIP3 H173472 1.002 6.517 9.763 -0.8047 0.2015 -0.3282 + 6283TIP3 H273473 0.981 6.663 9.795 -1.0448 -0.0981 0.9069 + 6284TIP3 OH273474 8.282 4.967 10.641 0.2658 -0.2040 0.0037 + 6284TIP3 H173475 8.241 5.023 10.575 0.9442 -0.0302 -0.2743 + 6284TIP3 H273476 8.321 5.028 10.703 -1.2833 -0.3417 1.1835 + 6285TIP3 OH273477 2.232 2.073 9.554 0.1021 -0.1309 0.6752 + 6285TIP3 H173478 2.250 2.067 9.460 -1.5122 -0.9280 0.3882 + 6285TIP3 H273479 2.197 1.987 9.577 0.3548 0.0986 1.9972 + 6286TIP3 OH273480 9.292 0.135 13.194 -0.2120 -0.1918 -0.3609 + 6286TIP3 H173481 9.227 0.198 13.227 0.4967 0.5436 -0.3474 + 6286TIP3 H273482 9.344 0.112 13.271 -0.2016 -0.4645 -0.4518 + 6287TIP3 OH273483 9.756 3.422 9.495 -0.5143 -0.3041 -0.6151 + 6287TIP3 H173484 9.685 3.453 9.439 -1.3915 0.2473 0.7598 + 6287TIP3 H273485 9.712 3.379 9.568 0.6253 -2.6555 -1.2094 + 6288TIP3 OH273486 7.391 5.197 9.105 -0.4300 -0.3608 1.1308 + 6288TIP3 H173487 7.434 5.124 9.148 -0.5166 -1.7340 -0.9678 + 6288TIP3 H273488 7.297 5.182 9.120 -0.3842 0.7525 2.8053 + 6289TIP3 OH273489 8.211 4.275 9.915 -0.1908 -0.2727 0.0630 + 6289TIP3 H173490 8.293 4.284 9.962 0.4725 -1.6102 -0.7735 + 6289TIP3 H273491 8.187 4.183 9.925 -0.0404 -0.6123 -2.0912 + 6290TIP3 OH273492 9.386 5.957 9.036 -0.2075 0.1454 -0.0043 + 6290TIP3 H173493 9.349 5.899 8.970 -1.9037 -0.1538 1.1216 + 6290TIP3 H273494 9.466 5.914 9.064 -0.5617 -0.7974 -0.3995 + 6291TIP3 OH273495 11.184 5.036 8.957 -0.3541 0.6524 -0.4289 + 6291TIP3 H173496 11.129 4.976 8.906 -0.3515 1.2679 -1.1583 + 6291TIP3 H273497 11.272 4.999 8.950 -0.2704 0.9942 -1.2756 + 6292TIP3 OH273498 3.652 8.189 11.854 0.7266 -0.0083 0.3255 + 6292TIP3 H173499 3.565 8.155 11.875 0.5937 1.5274 2.5316 + 6292TIP3 H273500 3.672 8.150 11.768 -1.2120 -2.0554 0.6942 + 6293TIP3 OH273501 2.979 6.256 13.463 0.2086 0.4913 -0.0843 + 6293TIP3 H173502 2.905 6.317 13.462 0.7005 1.1181 0.6230 + 6293TIP3 H273503 3.044 6.298 13.405 0.0908 0.0341 -0.5573 + 6294TIP3 OH273504 6.657 3.252 8.258 0.0081 -0.2865 -0.9552 + 6294TIP3 H173505 6.683 3.260 8.167 -0.3562 1.7689 -0.9080 + 6294TIP3 H273506 6.561 3.252 8.256 -0.0061 0.5663 -0.5177 + 6295TIP3 OH273507 3.892 7.812 9.968 -0.1191 -0.6657 0.3635 + 6295TIP3 H173508 3.842 7.730 9.970 0.5158 -1.2171 -2.0053 + 6295TIP3 H273509 3.980 7.785 9.944 0.2313 0.6551 0.0859 + 6296TIP3 OH273510 10.476 1.466 14.760 0.6538 -0.2126 -0.3974 + 6296TIP3 H173511 10.489 1.381 14.720 -0.3957 -0.1789 -0.8228 + 6296TIP3 H273512 10.538 1.467 14.833 -0.4183 -1.9800 0.6095 + 6297TIP3 OH273513 8.274 8.407 12.821 0.4603 0.0723 -0.1207 + 6297TIP3 H173514 8.184 8.411 12.852 0.5130 -2.5448 0.6428 + 6297TIP3 H273515 8.316 8.341 12.877 2.4849 0.2319 -1.3307 + 6298TIP3 OH273516 2.732 8.540 14.161 -0.0662 -0.0921 0.2481 + 6298TIP3 H173517 2.783 8.602 14.212 1.4550 -0.7413 -0.4018 + 6298TIP3 H273518 2.680 8.492 14.225 2.2214 -1.2849 1.3370 + 6299TIP3 OH273519 6.614 8.704 8.723 0.1625 -0.4927 -0.0319 + 6299TIP3 H173520 6.707 8.684 8.730 -0.0404 -1.4657 0.0879 + 6299TIP3 H273521 6.589 8.733 8.811 0.2914 -0.4924 0.0037 + 6300TIP3 OH273522 8.462 11.487 8.030 -0.4815 -0.3148 -0.3617 + 6300TIP3 H173523 8.421 11.469 8.115 -1.8640 0.2235 -0.8821 + 6300TIP3 H273524 8.523 11.558 8.049 0.5139 -1.3493 0.4953 + 6301TIP3 OH273525 10.481 0.226 9.022 0.1476 0.0922 0.1343 + 6301TIP3 H173526 10.434 0.164 8.967 -0.1433 -0.9539 1.4875 + 6301TIP3 H273527 10.414 0.265 9.079 0.6122 0.1027 0.6945 + 6302TIP3 OH273528 8.579 4.279 11.148 -0.0246 0.0523 -0.1737 + 6302TIP3 H173529 8.633 4.277 11.069 -2.2489 1.5977 -1.8528 + 6302TIP3 H273530 8.491 4.297 11.117 -1.4344 -1.5004 2.5219 + 6303TIP3 OH273531 2.152 4.551 10.342 -0.2712 0.0191 0.1297 + 6303TIP3 H173532 2.146 4.485 10.410 -2.0662 -0.5168 -0.4890 + 6303TIP3 H273533 2.063 4.584 10.332 0.6053 2.8447 0.6824 + 6304TIP3 OH273534 0.940 8.757 10.005 -0.0532 -0.1743 -0.2935 + 6304TIP3 H173535 0.962 8.703 9.930 0.2378 -1.0164 0.3820 + 6304TIP3 H273536 1.022 8.802 10.027 0.0708 -0.5362 -0.0016 + 6305TIP3 OH273537 10.898 7.977 10.101 -0.2409 0.3638 0.8250 + 6305TIP3 H173538 10.889 7.893 10.057 -0.3364 0.3664 0.8388 + 6305TIP3 H273539 10.813 8.019 10.089 0.2799 1.0968 -0.4855 + 6306TIP3 OH273540 3.333 1.420 8.232 0.1210 -0.3981 -0.1746 + 6306TIP3 H173541 3.342 1.384 8.320 3.0866 -0.5832 -0.4630 + 6306TIP3 H273542 3.346 1.514 8.242 0.5176 -0.4243 -0.4182 + 6307TIP3 OH273543 -0.002 3.440 11.836 0.1894 0.0573 -0.7115 + 6307TIP3 H173544 0.060 3.499 11.879 0.4818 1.0236 -2.3676 + 6307TIP3 H273545 0.020 3.445 11.743 -0.5039 -1.8438 -1.0279 + 6308TIP3 OH273546 10.556 0.359 9.428 0.0188 -0.1401 0.6599 + 6308TIP3 H173547 10.594 0.347 9.341 0.5023 2.7427 0.3860 + 6308TIP3 H273548 10.591 0.286 9.480 0.8057 -1.1422 -1.1935 + 6309TIP3 OH273549 0.452 9.116 12.272 0.1311 -0.1318 0.2540 + 6309TIP3 H173550 0.455 9.197 12.323 -0.3072 0.4103 -0.5596 + 6309TIP3 H273551 0.435 9.048 12.337 1.0955 0.3416 1.0320 + 6310TIP3 OH273552 1.372 10.656 8.061 0.2044 -0.5520 -0.1287 + 6310TIP3 H173553 1.367 10.565 8.091 1.4080 -0.4324 0.4538 + 6310TIP3 H273554 1.407 10.649 7.972 -0.7177 -0.7138 -0.4947 + 6311TIP3 OH273555 2.303 10.132 11.153 0.0350 -0.7440 -0.5029 + 6311TIP3 H173556 2.261 10.105 11.071 -0.4038 0.5130 -0.7254 + 6311TIP3 H273557 2.235 10.123 11.219 0.2844 -1.4264 -0.3381 + 6312TIP3 OH273558 5.268 6.266 16.070 -0.3816 0.2183 0.0446 + 6312TIP3 H173559 5.183 6.300 16.044 1.5454 3.3810 -2.8966 + 6312TIP3 H273560 5.291 6.204 16.001 -0.3939 -0.9036 1.0230 + 6313TIP3 OH273561 5.440 6.513 8.664 0.1255 -0.7171 -0.4087 + 6313TIP3 H173562 5.469 6.479 8.580 -0.4264 -0.5765 -0.6590 + 6313TIP3 H273563 5.346 6.528 8.653 0.0210 -0.8357 0.2749 + 6314TIP3 OH273564 2.072 7.417 13.990 -0.5379 0.2540 0.2425 + 6314TIP3 H173565 2.152 7.420 14.043 -0.8896 0.8854 0.7561 + 6314TIP3 H273566 2.102 7.408 13.900 0.1210 0.7531 0.4057 + 6315TIP3 OH273567 0.241 7.091 10.222 -0.0069 -0.3129 0.3440 + 6315TIP3 H173568 0.187 7.164 10.252 2.5985 1.1089 1.8288 + 6315TIP3 H273569 0.239 7.028 10.294 0.0586 -0.4042 0.2665 + 6316TIP3 OH273570 6.262 7.798 12.588 -0.2764 0.2455 0.0390 + 6316TIP3 H173571 6.228 7.837 12.507 0.1033 0.1020 -0.1896 + 6316TIP3 H273572 6.206 7.721 12.602 0.5886 -0.5816 -0.8995 + 6317TIP3 OH273573 4.548 5.021 9.628 -0.2413 0.8224 -0.3979 + 6317TIP3 H173574 4.593 5.041 9.710 0.2027 0.5213 -0.5610 + 6317TIP3 H273575 4.541 5.106 9.584 -0.0687 0.9155 -0.2503 + 6318TIP3 OH273576 4.871 1.538 8.082 -0.7999 0.3119 0.2458 + 6318TIP3 H173577 4.898 1.489 8.160 -0.5197 0.9752 0.5808 + 6318TIP3 H273578 4.936 1.516 8.016 -0.2827 0.7475 0.5985 + 6319TIP3 OH273579 6.018 4.451 9.119 0.1406 0.2013 -0.1532 + 6319TIP3 H173580 6.049 4.360 9.122 1.2782 0.4472 -2.4379 + 6319TIP3 H273581 5.957 4.453 9.046 0.3831 1.3516 -0.3392 + 6320TIP3 OH273582 6.775 0.904 9.520 -0.0630 -0.3144 0.1067 + 6320TIP3 H173583 6.688 0.922 9.483 0.0013 0.6616 0.3956 + 6320TIP3 H273584 6.807 0.829 9.470 -1.9631 -2.1510 1.4890 + 6321TIP3 OH273585 7.066 2.609 8.767 0.2570 -0.4252 -0.2381 + 6321TIP3 H173586 7.090 2.619 8.675 0.2039 0.1175 -0.1947 + 6321TIP3 H273587 7.140 2.647 8.815 1.2259 -2.4765 0.0119 + 6322TIP3 OH273588 6.499 3.459 10.426 0.0841 0.1644 -0.2266 + 6322TIP3 H173589 6.579 3.409 10.440 -1.1015 -3.0883 -3.3618 + 6322TIP3 H273590 6.528 3.541 10.386 1.9224 -0.8734 -1.1282 + 6323TIP3 OH273591 7.007 0.688 7.029 -0.1491 -0.3594 0.4666 + 6323TIP3 H173592 7.098 0.709 7.011 -0.2305 -0.3008 0.1078 + 6323TIP3 H273593 6.971 0.767 7.070 0.0110 -0.4531 0.7856 + 6324TIP3 OH273594 9.360 7.498 8.781 0.3241 -0.0280 0.8614 + 6324TIP3 H173595 9.440 7.446 8.780 0.3408 -0.0104 0.0362 + 6324TIP3 H273596 9.358 7.540 8.695 -1.2724 -1.1064 0.3164 + 6325TIP3 OH273597 6.619 10.651 13.536 0.0409 0.3667 0.4551 + 6325TIP3 H173598 6.555 10.694 13.480 1.4380 1.9823 0.0147 + 6325TIP3 H273599 6.620 10.560 13.507 -1.4242 0.4953 -0.0808 + 6326TIP3 OH273600 8.127 3.639 7.900 1.1238 0.4218 0.2245 + 6326TIP3 H173601 8.069 3.662 7.828 -1.2530 -1.4797 1.3858 + 6326TIP3 H273602 8.197 3.589 7.859 -0.2643 -0.7703 -0.8052 + 6327TIP3 OH273603 11.075 5.215 7.599 0.1991 0.2985 -0.0851 + 6327TIP3 H173604 11.075 5.304 7.564 0.2466 -0.5349 -2.3957 + 6327TIP3 H273605 11.121 5.164 7.532 -0.2174 -1.5409 0.9807 + 6328TIP3 OH273606 10.829 7.810 12.928 -0.4799 -0.1776 -0.6043 + 6328TIP3 H173607 10.849 7.901 12.904 -0.8617 0.0869 0.0572 + 6328TIP3 H273608 10.768 7.782 12.860 -1.1131 0.3867 -0.2896 + 6329TIP3 OH273609 5.053 4.769 9.224 0.3264 0.5654 0.2456 + 6329TIP3 H173610 5.087 4.826 9.155 -1.9862 1.8698 0.0811 + 6329TIP3 H273611 4.995 4.826 9.275 -1.0888 -1.3270 0.8468 + 6330TIP3 OH273612 11.154 11.112 13.279 -0.0424 0.0180 0.1495 + 6330TIP3 H173613 11.140 11.094 13.186 1.9544 0.8412 -0.3558 + 6330TIP3 H273614 11.249 11.124 13.287 -0.3748 2.0392 1.8976 + 6331TIP3 OH273615 6.646 3.217 8.697 -0.0635 -0.2346 -0.1628 + 6331TIP3 H173616 6.676 3.271 8.624 1.6831 -0.4147 0.3875 + 6331TIP3 H273617 6.586 3.154 8.656 -0.9215 1.0994 -1.0539 + 6332TIP3 OH273618 4.756 11.051 10.743 0.0961 -0.6155 0.2148 + 6332TIP3 H173619 4.698 11.124 10.764 1.8258 0.4930 1.4112 + 6332TIP3 H273620 4.815 11.086 10.676 0.2636 -1.2620 0.0199 + 6333TIP3 OH273621 1.881 5.340 14.008 0.2519 -0.0344 -0.0041 + 6333TIP3 H173622 1.851 5.403 14.075 0.4889 -0.4661 0.5139 + 6333TIP3 H273623 1.947 5.388 13.959 0.5323 0.0834 0.4771 + 6334TIP3 OH273624 10.232 8.787 10.855 0.0222 -0.2261 -0.3713 + 6334TIP3 H173625 10.186 8.763 10.936 1.0549 -3.5152 -0.6238 + 6334TIP3 H273626 10.205 8.877 10.838 -0.3075 0.6046 3.5811 + 6335TIP3 OH273627 9.432 7.660 7.586 -0.1879 0.0047 0.2112 + 6335TIP3 H173628 9.460 7.585 7.534 -0.1080 -0.0684 0.3601 + 6335TIP3 H273629 9.378 7.622 7.655 1.2762 -0.1132 1.3347 + 6336TIP3 OH273630 9.493 8.972 13.336 -0.7236 -0.3605 -0.2559 + 6336TIP3 H173631 9.568 8.930 13.378 -0.1852 1.5304 0.8175 + 6336TIP3 H273632 9.491 8.937 13.247 3.0950 1.4080 -1.2403 + 6337TIP3 OH273633 8.322 6.176 12.631 0.2550 0.4859 -0.4572 + 6337TIP3 H173634 8.372 6.240 12.579 0.9276 0.0284 -0.3920 + 6337TIP3 H273635 8.299 6.108 12.568 2.3838 -0.8339 0.0971 + 6338TIP3 OH273636 10.415 0.202 8.697 -0.0755 0.0324 -0.0317 + 6338TIP3 H173637 10.369 0.206 8.613 2.3482 -0.8510 -1.5059 + 6338TIP3 H273638 10.367 0.136 8.748 0.1890 -1.7038 -1.9225 + 6339TIP3 OH273639 7.948 7.924 10.340 -0.4420 0.1254 -0.0884 + 6339TIP3 H173640 7.900 7.999 10.374 0.0151 -0.0776 1.0676 + 6339TIP3 H273641 7.897 7.848 10.369 0.3518 -0.0761 0.8268 + 6340TIP3 OH273642 8.611 10.423 7.435 -0.1908 -0.3951 -0.0558 + 6340TIP3 H173643 8.604 10.510 7.394 1.3074 -0.4734 -0.5282 + 6340TIP3 H273644 8.523 10.386 7.426 -1.1648 1.4742 1.1298 + 6341TIP3 OH273645 5.095 2.575 7.396 -0.0550 -0.1379 0.4116 + 6341TIP3 H173646 5.127 2.655 7.437 -0.6558 -0.7421 2.1582 + 6341TIP3 H273647 5.174 2.533 7.361 0.4622 0.4656 0.8355 + 6342TIP3 OH273648 5.892 0.111 10.664 0.3180 0.5524 0.2227 + 6342TIP3 H173649 5.822 0.160 10.707 -1.5228 -0.7868 -1.0305 + 6342TIP3 H273650 5.942 0.177 10.616 -1.2602 1.3744 -0.3583 + 6343TIP3 OH273651 2.342 4.086 9.832 0.5919 -0.0313 -0.4300 + 6343TIP3 H173652 2.340 4.034 9.913 1.8587 0.2514 -0.2058 + 6343TIP3 H273653 2.434 4.086 9.806 0.3625 0.8304 -1.2642 + 6344TIP3 OH273654 3.031 0.465 11.017 -0.4473 0.0235 -0.0915 + 6344TIP3 H173655 2.952 0.495 11.060 -0.0407 -0.3169 0.9152 + 6344TIP3 H273656 3.049 0.531 10.950 -0.6988 0.9271 0.7241 + 6345TIP3 OH273657 0.261 4.018 11.590 0.2911 0.4675 -0.2235 + 6345TIP3 H173658 0.341 3.968 11.571 0.1031 0.4622 -1.0105 + 6345TIP3 H273659 0.235 3.989 11.678 -1.1252 -2.6100 -1.5180 + 6346TIP3 OH273660 1.048 8.720 13.532 -0.2287 -0.0301 0.1726 + 6346TIP3 H173661 0.988 8.717 13.606 0.0043 -1.0242 0.3296 + 6346TIP3 H273662 1.070 8.813 13.523 -2.0337 0.4170 -0.1003 + 6347TIP3 OH273663 6.278 9.579 13.194 0.0918 -0.1108 0.2450 + 6347TIP3 H173664 6.223 9.527 13.136 -0.8601 0.4527 0.6099 + 6347TIP3 H273665 6.344 9.617 13.137 -1.8996 1.9244 -0.8899 + 6348TIP3 OH273666 5.639 8.146 9.825 0.2171 -0.0750 -0.5980 + 6348TIP3 H173667 5.612 8.054 9.821 -0.2362 0.0957 -1.8954 + 6348TIP3 H273668 5.558 8.195 9.838 0.5132 0.1230 0.5967 + 6349TIP3 OH273669 3.049 11.178 12.741 -0.0033 0.2516 0.0374 + 6349TIP3 H173670 2.972 11.187 12.797 -1.2352 -0.3797 -1.4743 + 6349TIP3 H273671 3.021 11.212 12.656 1.4707 0.2061 -0.5029 + 6350TIP3 OH273672 3.229 0.719 9.994 0.8505 0.0385 0.7690 + 6350TIP3 H173673 3.250 0.812 9.986 -1.3921 0.4599 -2.4295 + 6350TIP3 H273674 3.299 0.675 9.946 -0.5698 0.6312 -2.0468 + 6351TIP3 OH273675 0.633 2.023 9.871 0.2603 0.1462 0.0009 + 6351TIP3 H173676 0.590 2.097 9.827 -1.5119 -0.0259 1.3096 + 6351TIP3 H273677 0.644 1.958 9.802 -0.7160 0.5830 -0.6084 + 6352TIP3 OH273678 2.206 10.860 13.783 -0.0505 -0.1193 0.6132 + 6352TIP3 H173679 2.261 10.869 13.862 -0.5693 -2.0777 1.2469 + 6352TIP3 H273680 2.261 10.811 13.722 -0.2837 -0.1161 0.4040 + 6353TIP3 OH273681 3.610 3.097 11.143 0.0196 0.4591 0.1868 + 6353TIP3 H173682 3.683 3.116 11.202 1.1968 -0.8661 -0.7719 + 6353TIP3 H273683 3.611 3.169 11.080 1.0391 0.0584 -0.2843 + 6354TIP3 OH273684 7.349 3.819 11.191 -0.0837 -0.1766 -0.3711 + 6354TIP3 H173685 7.342 3.864 11.107 -1.1833 0.0999 -0.1510 + 6354TIP3 H273686 7.375 3.888 11.253 0.6560 -0.3651 -0.4631 + 6355TIP3 OH273687 1.117 6.824 9.172 -0.1886 -0.3502 0.3039 + 6355TIP3 H173688 1.098 6.743 9.125 -1.6949 0.7202 -1.0333 + 6355TIP3 H273689 1.046 6.833 9.235 -0.5803 0.4198 -0.2379 + 6356TIP3 OH273690 6.017 7.363 12.398 0.4117 0.0326 -0.0585 + 6356TIP3 H173691 6.009 7.444 12.447 -0.7093 -0.4162 0.5231 + 6356TIP3 H273692 5.928 7.330 12.389 0.8290 -1.0933 -0.3615 + 6357TIP3 OH273693 3.217 8.957 9.214 0.4915 0.6005 0.6575 + 6357TIP3 H173694 3.313 8.952 9.210 0.4597 -3.5329 0.7037 + 6357TIP3 H273695 3.191 8.985 9.127 1.7708 -2.0252 -0.7025 + 6358TIP3 OH273696 6.302 0.894 7.562 0.0724 -0.0260 -0.3140 + 6358TIP3 H173697 6.268 0.842 7.489 0.0099 0.4842 -0.6611 + 6358TIP3 H273698 6.233 0.959 7.578 0.9257 1.1312 -1.1337 + 6359TIP3 OH273699 0.095 9.881 10.846 -0.3689 0.5800 0.7163 + 6359TIP3 H173700 0.037 9.888 10.922 -2.0102 -0.4696 -0.4063 + 6359TIP3 H273701 0.038 9.884 10.770 1.1851 0.9677 -0.5055 + 6360TIP3 OH273702 7.900 9.486 11.959 -0.1757 -0.2461 0.6889 + 6360TIP3 H173703 7.907 9.468 12.052 -2.0101 -1.0683 0.6995 + 6360TIP3 H273704 7.857 9.571 11.954 -0.1825 -0.2555 0.5779 + 6361TIP3 OH273705 2.429 2.659 11.349 -0.2365 0.1041 0.3406 + 6361TIP3 H173706 2.500 2.606 11.386 1.2231 2.6363 1.4275 + 6361TIP3 H273707 2.469 2.703 11.274 -1.5432 -0.6103 -0.8084 + 6362TIP3 OH273708 11.485 7.335 13.840 0.4010 -0.5068 0.7747 + 6362TIP3 H173709 11.394 7.335 13.870 1.0968 -1.0027 3.1155 + 6362TIP3 H273710 11.511 7.243 13.842 0.9794 -0.3639 0.1679 + 6363TIP3 OH273711 0.348 0.296 13.605 -0.6012 0.5043 0.2138 + 6363TIP3 H173712 0.370 0.251 13.686 2.9852 0.2097 -0.7292 + 6363TIP3 H273713 0.380 0.385 13.617 1.1755 0.1299 -1.2061 + 6364TIP3 OH273714 4.329 8.232 10.074 0.2038 0.2370 -0.0624 + 6364TIP3 H173715 4.320 8.161 10.010 -1.3399 1.6018 -1.4447 + 6364TIP3 H273716 4.274 8.205 10.147 0.1387 -0.2733 -0.2972 + 6365TIP3 OH273717 0.209 10.471 14.029 0.2252 0.0324 -0.0017 + 6365TIP3 H173718 0.253 10.443 13.948 0.6153 0.1183 0.1816 + 6365TIP3 H273719 0.194 10.564 14.016 0.0508 -0.0063 -0.0848 + 6366TIP3 OH273720 7.684 7.723 10.955 -0.0181 0.5069 0.6143 + 6366TIP3 H173721 7.758 7.677 10.915 0.8438 0.5517 2.1007 + 6366TIP3 H273722 7.620 7.655 10.974 -0.3206 0.4461 -0.5156 + 6367TIP3 OH273723 7.844 0.577 13.656 -0.3096 0.3400 -0.0924 + 6367TIP3 H173724 7.830 0.664 13.618 0.8406 0.3773 -0.4712 + 6367TIP3 H273725 7.936 0.577 13.683 -0.7340 -0.1675 1.4795 + 6368TIP3 OH273726 6.596 5.642 14.168 -0.4696 0.2639 0.0569 + 6368TIP3 H173727 6.647 5.646 14.248 -1.4775 0.0753 0.7332 + 6368TIP3 H273728 6.505 5.644 14.197 -0.8942 -1.4129 -0.9487 + 6369TIP3 OH273729 6.466 9.277 12.169 0.3971 0.0422 0.0836 + 6369TIP3 H173730 6.522 9.315 12.100 -0.2222 -1.1517 -1.1207 + 6369TIP3 H273731 6.426 9.353 12.211 0.4435 0.8097 -1.1925 + 6370TIP3 OH273732 9.214 3.579 13.429 0.1630 -0.0919 -0.2061 + 6370TIP3 H173733 9.123 3.552 13.446 0.3407 0.1944 1.3391 + 6370TIP3 H273734 9.216 3.672 13.451 1.0824 -0.3526 0.8713 + 6371TIP3 OH273735 6.481 7.683 14.792 0.2110 -0.3012 -0.4486 + 6371TIP3 H173736 6.552 7.620 14.800 0.0834 -0.2879 0.9806 + 6371TIP3 H273737 6.402 7.633 14.812 0.1557 0.3900 1.1768 + 6372TIP3 OH273738 7.335 6.908 10.111 -0.0033 0.0261 -0.0504 + 6372TIP3 H173739 7.309 6.966 10.182 -1.8701 0.6750 -1.1790 + 6372TIP3 H273740 7.339 6.821 10.151 -1.0249 0.3782 0.8693 + 6373TIP3 OH273741 0.072 8.614 12.562 -0.2016 0.0658 0.3111 + 6373TIP3 H173742 0.069 8.680 12.631 -1.2108 -0.7682 1.0972 + 6373TIP3 H273743 -0.020 8.596 12.542 0.0662 -0.6844 -0.2949 + 6374TIP3 OH273744 11.141 9.272 7.262 -0.3481 0.0839 0.1247 + 6374TIP3 H173745 11.099 9.253 7.346 -1.0799 0.8562 -0.0487 + 6374TIP3 H273746 11.216 9.328 7.284 0.7904 -1.5132 0.4636 + 6375TIP3 OH273747 4.016 3.818 12.933 -0.1077 -0.2929 -0.0757 + 6375TIP3 H173748 3.920 3.823 12.928 -0.0580 1.5906 -0.2273 + 6375TIP3 H273749 4.035 3.819 13.027 -0.2414 2.3447 0.0252 + 6376TIP3 OH273750 9.652 9.788 9.642 -0.1553 0.3408 -0.1813 + 6376TIP3 H173751 9.701 9.706 9.651 -0.0015 0.5693 1.2630 + 6376TIP3 H273752 9.716 9.850 9.608 0.1312 0.2237 0.1344 + 6377TIP3 OH273753 3.609 11.111 9.400 -0.6196 -0.3728 0.2822 + 6377TIP3 H173754 3.528 11.145 9.438 -0.8485 -0.4382 -0.1407 + 6377TIP3 H273755 3.678 11.165 9.438 -1.0188 1.0094 -0.8464 + 6378TIP3 OH273756 0.157 6.524 9.040 0.1250 -0.4647 0.2089 + 6378TIP3 H173757 0.176 6.431 9.048 0.5061 -0.2171 3.0849 + 6378TIP3 H273758 0.074 6.537 9.085 -0.3522 0.4871 -0.8891 + 6379TIP3 OH273759 8.243 9.117 12.996 0.1990 1.0502 -0.6167 + 6379TIP3 H173760 8.265 9.027 13.022 -1.4762 0.4991 -0.9664 + 6379TIP3 H273761 8.322 9.148 12.951 1.4074 0.3574 0.9330 + 6380TIP3 OH273762 7.729 0.298 13.019 -0.4613 0.0064 0.4797 + 6380TIP3 H173763 7.718 0.206 13.044 0.9350 -0.3883 -0.1962 + 6380TIP3 H273764 7.643 0.326 12.990 -0.9188 -1.0826 0.7341 + 6381TIP3 OH273765 5.875 5.968 13.419 -0.9239 0.0499 -0.1975 + 6381TIP3 H173766 5.952 5.977 13.363 -0.5064 2.5428 0.6715 + 6381TIP3 H273767 5.884 5.881 13.457 1.8606 0.4999 0.3914 + 6382TIP3 OH273768 2.841 3.347 10.738 0.2623 -0.0076 0.4237 + 6382TIP3 H173769 2.759 3.393 10.721 -0.0337 -0.7441 -0.1406 + 6382TIP3 H273770 2.907 3.417 10.738 0.1322 0.2253 -2.5432 + 6383TIP3 OH273771 8.942 1.949 13.243 0.1205 -0.1247 -0.1729 + 6383TIP3 H173772 8.929 1.935 13.337 -0.5453 0.8854 -0.0956 + 6383TIP3 H273773 8.884 2.022 13.222 0.0279 -0.5457 -1.4396 + 6384TIP3 OH273774 10.940 8.922 14.030 -0.0115 0.3899 0.5305 + 6384TIP3 H173775 10.958 9.016 14.037 4.1052 0.0190 -2.0765 + 6384TIP3 H273776 10.911 8.910 13.940 1.0214 -0.9833 0.3516 + 6385TIP3 OH273777 4.432 4.503 10.333 -0.3081 0.5014 -0.0448 + 6385TIP3 H173778 4.402 4.531 10.247 0.5829 -0.2958 -0.6370 + 6385TIP3 H273779 4.514 4.457 10.316 0.1386 0.7523 1.2845 + 6386TIP3 OH273780 3.634 5.946 14.074 -0.1604 -0.0017 0.2487 + 6386TIP3 H173781 3.566 5.882 14.052 -0.4504 0.9535 -1.8918 + 6386TIP3 H273782 3.638 5.945 14.169 -1.3947 -1.8961 0.3369 + 6387TIP3 OH273783 3.681 8.663 9.730 0.0250 -0.3805 0.3659 + 6387TIP3 H173784 3.617 8.728 9.759 0.7114 2.1065 -3.0663 + 6387TIP3 H273785 3.662 8.652 9.637 2.3754 -2.3247 0.0309 + 6388TIP3 OH273786 8.510 7.171 14.016 0.0335 0.3185 0.0875 + 6388TIP3 H173787 8.459 7.096 14.045 0.7187 -0.4696 -0.6928 + 6388TIP3 H273788 8.601 7.140 14.015 0.3047 1.0916 -0.4150 + 6389TIP3 OH273789 11.257 5.345 9.978 0.1111 0.6833 -0.4127 + 6389TIP3 H173790 11.345 5.350 10.016 -0.9486 -0.8759 2.5636 + 6389TIP3 H273791 11.266 5.282 9.906 0.8617 -2.3081 2.0986 + 6390TIP3 OH273792 10.661 0.763 13.597 0.6534 -0.0322 -0.0483 + 6390TIP3 H173793 10.747 0.770 13.556 0.1464 1.2085 -0.9601 + 6390TIP3 H273794 10.602 0.739 13.526 0.2447 -1.0857 0.6089 + 6391TIP3 OH273795 9.362 2.066 11.367 -0.0007 0.7651 -0.0465 + 6391TIP3 H173796 9.290 2.032 11.314 0.8585 -0.4296 -0.5144 + 6391TIP3 H273797 9.320 2.109 11.441 -1.1930 -0.3745 -0.0303 + 6392TIP3 OH273798 6.132 10.118 10.619 -0.0658 -0.4571 0.5249 + 6392TIP3 H173799 6.156 10.125 10.527 0.4741 -0.4672 0.6610 + 6392TIP3 H273800 6.105 10.207 10.644 0.7499 -0.2321 0.6173 + 6393TIP3 OH273801 4.477 8.503 14.114 -0.2313 0.0850 0.1744 + 6393TIP3 H173802 4.498 8.422 14.159 1.0698 0.5884 0.5260 + 6393TIP3 H273803 4.479 8.480 14.021 -1.8828 -0.7212 0.3153 + 6394TIP3 OH273804 2.736 4.550 11.450 0.0871 -0.1200 -0.2317 + 6394TIP3 H173805 2.731 4.602 11.370 2.2871 -0.7768 -0.8899 + 6394TIP3 H273806 2.827 4.517 11.452 0.1945 0.0238 2.6230 + 6395TIP3 OH273807 0.328 5.394 12.116 -0.3807 -0.3722 0.3337 + 6395TIP3 H173808 0.314 5.299 12.115 0.7095 -0.6179 2.5911 + 6395TIP3 H273809 0.245 5.430 12.147 0.0108 -0.8264 1.9701 + 6396TIP3 OH273810 9.025 5.328 14.543 0.8203 0.2602 -0.5241 + 6396TIP3 H173811 9.005 5.389 14.614 -1.1454 -1.3441 0.4386 + 6396TIP3 H273812 8.960 5.348 14.475 1.2313 0.3064 -0.9071 + 6397TIP3 OH273813 7.991 4.054 10.316 0.4452 -0.0615 -0.2824 + 6397TIP3 H173814 7.942 4.099 10.247 -2.3109 -0.6120 1.1516 + 6397TIP3 H273815 7.968 4.102 10.396 1.5608 -0.9355 0.6042 + 6398TIP3 OH273816 4.032 9.129 13.701 0.3334 -0.0473 0.6915 + 6398TIP3 H173817 3.975 9.165 13.769 -0.9901 -0.0884 -0.3374 + 6398TIP3 H273818 4.099 9.080 13.748 0.0919 0.8303 1.9826 + 6399TIP3 OH273819 8.082 1.060 8.862 0.3689 -0.2798 -0.2492 + 6399TIP3 H173820 8.011 1.100 8.912 0.6307 0.4614 -0.4506 + 6399TIP3 H273821 8.110 1.128 8.801 0.5386 -0.9245 -0.9074 + 6400TIP3 OH273822 9.907 5.438 9.975 -0.2861 -0.3320 0.4760 + 6400TIP3 H173823 9.879 5.347 9.963 0.2619 -0.2696 -1.7552 + 6400TIP3 H273824 9.994 5.431 10.013 -1.2210 -0.6349 2.7005 + 6401TIP3 OH273825 10.366 0.919 9.796 -0.1345 -0.1363 -0.2487 + 6401TIP3 H173826 10.414 1.001 9.811 0.5372 -0.2933 -1.4465 + 6401TIP3 H273827 10.428 0.850 9.820 -0.9839 -0.3203 1.5794 + 6402TIP3 OH273828 2.033 4.972 8.738 0.1024 0.0825 0.1940 + 6402TIP3 H173829 2.104 4.925 8.695 0.9565 -0.1462 1.7682 + 6402TIP3 H273830 2.072 5.007 8.818 -1.6795 -0.5535 1.4225 + 6403TIP3 OH273831 9.566 2.328 7.570 0.2713 0.0565 0.7905 + 6403TIP3 H173832 9.545 2.417 7.542 -0.0009 -0.7188 -1.7158 + 6403TIP3 H273833 9.662 2.326 7.572 0.3580 -0.1696 -1.4228 + 6404TIP3 OH273834 0.365 2.789 9.634 0.4265 -0.2067 0.2776 + 6404TIP3 H173835 0.314 2.714 9.666 -2.0037 1.4957 0.6851 + 6404TIP3 H273836 0.455 2.771 9.663 -0.2121 -2.5627 1.0139 + 6405TIP3 OH273837 8.984 10.084 8.826 0.3534 0.5458 -0.6308 + 6405TIP3 H173838 9.047 10.083 8.898 -1.1288 0.8436 0.7502 + 6405TIP3 H273839 8.983 10.175 8.797 -2.0712 1.5147 1.9343 + 6406TIP3 OH273840 6.908 8.558 11.745 0.0287 -0.0864 -0.2820 + 6406TIP3 H173841 6.977 8.615 11.709 0.3176 0.7230 1.4344 + 6406TIP3 H273842 6.839 8.559 11.679 1.1493 0.0976 -1.4898 + 6407TIP3 OH273843 2.879 2.684 9.291 -0.4375 0.1360 0.8053 + 6407TIP3 H173844 2.942 2.642 9.350 -0.1331 0.3841 0.6610 + 6407TIP3 H273845 2.846 2.759 9.342 0.3351 0.7566 0.4238 + 6408TIP3 OH273846 7.536 6.453 8.479 0.1823 0.2763 -0.2950 + 6408TIP3 H173847 7.571 6.364 8.477 -0.5236 -0.0255 0.4964 + 6408TIP3 H273848 7.613 6.509 8.469 0.8948 -0.3765 1.2536 + 6409TIP3 OH273849 5.413 8.603 8.776 0.0313 0.5302 0.4733 + 6409TIP3 H173850 5.378 8.692 8.771 1.0194 0.9494 -4.9892 + 6409TIP3 H273851 5.507 8.614 8.787 0.1473 0.1800 -0.1182 + 6410TIP3 OH273852 0.490 10.772 9.506 -0.0763 -0.3636 0.0548 + 6410TIP3 H173853 0.581 10.799 9.509 -0.3459 0.5677 0.1282 + 6410TIP3 H273854 0.487 10.693 9.560 0.3184 0.7283 1.7817 + 6411TIP3 OH273855 5.613 6.164 13.726 -0.2185 -0.1095 0.1002 + 6411TIP3 H173856 5.673 6.175 13.800 -0.5337 0.0722 0.3331 + 6411TIP3 H273857 5.658 6.205 13.652 1.6557 -3.2750 -0.6813 + 6412TIP3 OH273858 10.285 6.001 8.658 0.2416 0.1443 -0.2816 + 6412TIP3 H173859 10.244 5.963 8.735 0.9567 1.2792 0.7100 + 6412TIP3 H273860 10.343 5.933 8.624 0.0822 -0.2860 0.3109 + 6413TIP3 OH273861 3.384 9.691 10.649 0.4916 -0.6308 -0.1266 + 6413TIP3 H173862 3.441 9.729 10.716 -0.1390 0.1383 -0.0239 + 6413TIP3 H273863 3.319 9.758 10.632 -0.4875 -1.5584 -0.1316 + 6414TIP3 OH273864 8.041 10.013 8.347 0.2876 -0.0906 0.3546 + 6414TIP3 H173865 8.003 9.954 8.282 -0.9232 1.5597 -0.4898 + 6414TIP3 H273866 7.973 10.077 8.365 1.4440 0.8760 1.4931 + 6415TIP3 OH273867 8.988 7.318 9.291 -0.2340 0.2424 0.3801 + 6415TIP3 H173868 8.928 7.263 9.241 0.7950 -0.2462 -0.3540 + 6415TIP3 H273869 8.950 7.406 9.285 -1.3791 -0.2123 0.7558 + 6416TIP3 OH273870 4.534 6.483 12.257 -0.4971 0.0456 -0.2259 + 6416TIP3 H173871 4.511 6.503 12.348 0.1304 2.4465 -0.5151 + 6416TIP3 H273872 4.527 6.388 12.251 -0.4305 -0.2083 2.3547 + 6417TIP3 OH273873 2.766 0.288 11.202 -0.2360 0.2746 0.3289 + 6417TIP3 H173874 2.781 0.378 11.172 3.0771 0.2744 1.5277 + 6417TIP3 H273875 2.767 0.236 11.122 0.2633 1.0906 -0.2238 + 6418TIP3 OH273876 1.192 8.268 10.248 0.4623 -0.3359 0.2210 + 6418TIP3 H173877 1.285 8.287 10.255 0.5021 1.5660 -3.3094 + 6418TIP3 H273878 1.149 8.337 10.299 0.9627 0.6401 -0.6481 + 6419TIP3 OH273879 5.292 4.612 10.296 -0.2930 0.7240 0.0599 + 6419TIP3 H173880 5.222 4.551 10.272 0.3054 -0.2033 0.5912 + 6419TIP3 H273881 5.337 4.569 10.368 -0.0702 1.9810 0.6972 + 6420TIP3 OH273882 10.365 5.714 8.008 -0.0669 0.0744 -0.0754 + 6420TIP3 H173883 10.441 5.769 8.030 -0.8493 0.9017 0.6339 + 6420TIP3 H273884 10.341 5.741 7.920 1.4360 -1.3447 -0.9674 + 6421TIP3 OH273885 6.044 10.110 11.339 -0.2406 -0.2224 0.1386 + 6421TIP3 H173886 5.951 10.135 11.336 0.0149 0.8394 0.7211 + 6421TIP3 H273887 6.046 10.023 11.300 -1.4723 -0.2197 0.0248 + 6422TIP3 OH273888 3.087 9.839 14.466 0.2478 0.3257 -0.2992 + 6422TIP3 H173889 3.024 9.888 14.519 -0.7774 -0.4172 -0.7977 + 6422TIP3 H273890 3.131 9.906 14.414 -0.0192 0.8813 0.1745 + 6423TIP3 OH273891 6.590 7.153 11.071 0.8041 0.1074 -0.2558 + 6423TIP3 H173892 6.583 7.074 11.018 -0.6761 0.0078 0.0381 + 6423TIP3 H273893 6.654 7.130 11.139 -0.5639 -1.3532 0.6200 + 6424TIP3 OH273894 6.299 3.900 13.465 0.5707 0.2787 -1.0170 + 6424TIP3 H173895 6.274 3.984 13.503 0.6514 -0.1617 0.0232 + 6424TIP3 H273896 6.295 3.915 13.370 1.7087 1.7886 -0.8602 + 6425TIP3 OH273897 7.385 6.452 9.706 0.1333 0.3053 -0.3901 + 6425TIP3 H173898 7.471 6.481 9.677 0.3755 0.5410 0.5206 + 6425TIP3 H273899 7.350 6.402 9.633 1.8341 -1.4161 -0.1040 + 6426TIP3 OH273900 8.605 5.975 8.082 0.3028 -0.2082 -0.2013 + 6426TIP3 H173901 8.578 5.892 8.123 2.0749 -0.4560 0.5747 + 6426TIP3 H273902 8.597 5.959 7.988 -0.0587 -1.0231 -0.0420 + 6427TIP3 OH273903 7.581 5.210 10.665 -0.5455 0.6766 0.8952 + 6427TIP3 H173904 7.651 5.145 10.676 0.7784 2.0627 0.9967 + 6427TIP3 H273905 7.500 5.159 10.669 0.4413 -0.9538 0.9961 + 6428TIP3 OH273906 6.731 6.287 11.873 -0.8222 0.0587 -0.1369 + 6428TIP3 H173907 6.807 6.282 11.815 -0.8662 -1.8673 -0.1160 + 6428TIP3 H273908 6.712 6.380 11.881 1.5459 0.6030 -0.1280 + 6429TIP3 OH273909 7.939 9.012 11.216 -0.3224 0.0116 0.7758 + 6429TIP3 H173910 7.865 8.997 11.275 1.2531 -1.2398 2.5376 + 6429TIP3 H273911 7.951 8.929 11.170 -0.5297 0.4859 -0.1727 + 6430TIP3 OH273912 10.268 10.921 7.650 -0.6354 -0.2468 0.6615 + 6430TIP3 H173913 10.174 10.921 7.629 -0.5807 -0.4729 0.4241 + 6430TIP3 H273914 10.297 10.833 7.629 -0.4403 -0.2790 1.0610 + 6431TIP3 OH273915 3.057 1.047 14.042 -0.1030 -0.0783 -0.3613 + 6431TIP3 H173916 3.085 1.114 13.979 1.2338 -0.1548 0.1248 + 6431TIP3 H273917 3.035 1.096 14.121 -1.7415 0.0133 -0.8363 + 6432TIP3 OH273918 10.787 1.199 13.753 -0.3185 -0.5385 0.2979 + 6432TIP3 H173919 10.834 1.282 13.753 -0.2537 -0.5746 0.5830 + 6432TIP3 H273920 10.737 1.200 13.672 0.3764 -0.6194 -0.1326 + 6433TIP3 OH273921 5.337 10.489 8.235 -0.1339 0.0127 0.4508 + 6433TIP3 H173922 5.410 10.452 8.284 0.9095 -1.5033 -2.0402 + 6433TIP3 H273923 5.377 10.529 8.158 -1.7713 1.2298 0.1697 + 6434TIP3 OH273924 0.054 7.632 9.377 0.1362 0.0180 0.2839 + 6434TIP3 H173925 -0.041 7.626 9.383 0.0724 -0.0573 -0.7492 + 6434TIP3 H273926 0.072 7.724 9.395 -0.2653 0.3579 -0.9298 + 6435TIP3 OH273927 3.865 7.169 11.647 0.2071 0.0716 -0.6345 + 6435TIP3 H173928 3.903 7.083 11.666 0.4799 0.2258 -0.4926 + 6435TIP3 H273929 3.780 7.148 11.608 -0.4136 -0.2575 0.8140 + 6436TIP3 OH273930 9.331 10.561 12.324 -0.3925 -0.3392 0.2273 + 6436TIP3 H173931 9.261 10.511 12.366 -1.5050 1.5434 0.7419 + 6436TIP3 H273932 9.384 10.593 12.397 -0.1964 -0.0690 -0.0313 + 6437TIP3 OH273933 7.557 8.570 10.400 -0.0745 0.1382 0.4806 + 6437TIP3 H173934 7.585 8.496 10.345 -0.6759 0.5965 -0.4809 + 6437TIP3 H273935 7.483 8.535 10.451 1.7363 -0.8817 2.5571 + 6438TIP3 OH273936 1.244 2.427 9.544 -0.2372 -0.2585 -0.2233 + 6438TIP3 H173937 1.312 2.361 9.555 -0.0890 -0.1739 -0.6035 + 6438TIP3 H273938 1.279 2.486 9.477 -0.3365 0.2480 0.1675 + 6439TIP3 OH273939 9.619 6.968 13.683 -0.9682 0.5075 0.5316 + 6439TIP3 H173940 9.682 6.930 13.622 -0.3584 0.7972 0.9638 + 6439TIP3 H273941 9.671 7.030 13.735 -1.9178 1.9199 -0.1334 + 6440TIP3 OH273942 9.838 0.816 14.717 0.1502 0.0929 -0.1260 + 6440TIP3 H173943 9.800 0.781 14.636 1.0450 -1.3200 0.0255 + 6440TIP3 H273944 9.908 0.874 14.688 -0.7675 1.1053 -0.3722 + 6441TIP3 OH273945 9.989 6.046 7.867 0.2008 -0.1583 -0.1535 + 6441TIP3 H173946 9.980 6.009 7.779 -0.4283 0.6692 -0.4492 + 6441TIP3 H273947 9.980 6.140 7.854 -1.3666 -0.1268 0.9803 + 6442TIP3 OH273948 1.242 7.782 10.575 0.3345 -0.1235 -0.6397 + 6442TIP3 H173949 1.170 7.766 10.636 0.5747 0.7314 -0.1129 + 6442TIP3 H273950 1.258 7.876 10.581 0.5368 -0.0721 -1.8378 + 6443TIP3 OH273951 11.330 4.139 11.892 -0.3940 0.4666 0.0918 + 6443TIP3 H173952 11.255 4.101 11.847 0.1049 -0.3077 -0.1166 + 6443TIP3 H273953 11.317 4.116 11.984 0.0887 -0.5602 -0.0821 + 6444TIP3 OH273954 4.266 8.543 13.198 0.2252 0.1578 -0.4708 + 6444TIP3 H173955 4.228 8.522 13.113 0.3087 0.1514 -0.5069 + 6444TIP3 H273956 4.326 8.616 13.180 0.8562 -0.3746 -0.5601 + 6445TIP3 OH273957 0.936 1.649 9.195 -0.0346 -0.1101 -0.0920 + 6445TIP3 H173958 0.947 1.656 9.100 -0.4202 -0.1413 -0.1367 + 6445TIP3 H273959 0.869 1.583 9.208 0.3853 -0.4816 0.2198 + 6446TIP3 OH273960 0.284 2.263 11.339 -0.2679 0.5986 0.4380 + 6446TIP3 H173961 0.249 2.294 11.255 -0.0155 0.9007 0.4404 + 6446TIP3 H273962 0.363 2.214 11.315 -0.1558 0.7459 0.5034 + 6447TIP3 OH273963 1.875 0.539 13.586 -0.2028 -0.5473 -0.2404 + 6447TIP3 H173964 1.931 0.514 13.512 1.4334 0.3010 0.6470 + 6447TIP3 H273965 1.930 0.524 13.663 -1.8798 -1.4299 0.8266 + 6448TIP3 OH273966 11.418 1.898 9.500 0.2092 -0.0588 0.0485 + 6448TIP3 H173967 11.333 1.880 9.540 0.4591 -0.7743 0.2656 + 6448TIP3 H273968 11.416 1.849 9.418 -0.9490 2.6484 -1.7121 + 6449TIP3 OH273969 9.839 0.175 14.620 0.0257 0.4008 -0.2283 + 6449TIP3 H173970 9.844 0.151 14.712 0.6130 -0.4904 -0.4751 + 6449TIP3 H273971 9.929 0.163 14.588 0.4488 3.2107 -0.3353 + 6450TIP3 OH273972 3.666 6.235 12.499 0.0959 -0.9684 -0.0586 + 6450TIP3 H173973 3.635 6.183 12.573 -1.2519 1.1283 0.9461 + 6450TIP3 H273974 3.589 6.249 12.445 -0.1362 1.6611 0.8112 + 6451TIP3 OH273975 7.449 6.552 8.981 -0.4050 0.6120 -0.4068 + 6451TIP3 H173976 7.416 6.512 8.901 -1.5507 0.3571 0.1663 + 6451TIP3 H273977 7.457 6.645 8.961 0.3272 0.4047 -1.1227 + 6452TIP3 OH273978 9.272 10.276 8.023 0.2208 0.3674 0.5077 + 6452TIP3 H173979 9.255 10.283 8.117 0.6188 0.7412 0.5555 + 6452TIP3 H273980 9.298 10.184 8.010 -1.1355 -0.0437 0.5320 + 6453TIP3 OH273981 0.706 0.482 7.709 0.4196 -0.3552 0.9115 + 6453TIP3 H173982 0.623 0.508 7.668 0.0403 -0.2710 1.7078 + 6453TIP3 H273983 0.740 0.562 7.748 1.5120 -0.1261 -0.4571 + 6454TIP3 OH273984 10.486 9.714 8.655 -0.7790 -0.7074 0.0005 + 6454TIP3 H173985 10.579 9.694 8.661 -0.6526 -0.2308 -0.3259 + 6454TIP3 H273986 10.473 9.787 8.715 -0.1387 1.9051 -2.8185 + 6455TIP3 OH273987 9.910 7.269 11.024 0.3566 -0.6261 0.3179 + 6455TIP3 H173988 9.933 7.323 11.100 2.0685 0.2207 -0.7407 + 6455TIP3 H273989 9.840 7.317 10.980 0.9404 0.0641 0.1277 + 6456TIP3 OH273990 8.872 3.749 12.234 0.0696 -0.2949 0.5267 + 6456TIP3 H173991 8.815 3.677 12.206 0.2901 0.0676 -0.9383 + 6456TIP3 H273992 8.812 3.818 12.262 -0.1553 -0.7035 1.0774 + 6457TIP3 OH273993 5.091 5.504 10.243 -0.4136 0.1054 -0.6846 + 6457TIP3 H173994 5.110 5.414 10.217 -1.1532 0.1551 -1.4226 + 6457TIP3 H273995 5.022 5.495 10.309 -0.9051 0.1479 -1.1812 + 6458TIP3 OH273996 7.345 2.850 8.209 -0.2895 -0.4627 -0.4242 + 6458TIP3 H173997 7.401 2.845 8.132 0.6992 0.1307 0.2308 + 6458TIP3 H273998 7.391 2.910 8.268 -0.3932 -1.8572 1.1424 + 6459TIP3 OH273999 1.828 8.050 8.340 -0.6181 -0.4131 0.0455 + 6459TIP3 H174000 1.888 7.979 8.316 0.4913 0.7136 -0.6246 + 6459TIP3 H274001 1.744 8.023 8.304 -0.1064 -1.1828 -0.6197 + 6460TIP3 OH274002 3.244 8.096 8.861 -0.2394 0.3083 -0.3331 + 6460TIP3 H174003 3.274 8.109 8.951 -1.7469 0.1849 0.2163 + 6460TIP3 H274004 3.223 8.003 8.855 -2.2080 0.6901 -0.1044 + 6461TIP3 OH274005 2.890 7.655 14.609 0.3520 0.0688 0.6830 + 6461TIP3 H174006 2.970 7.705 14.591 0.0233 1.1435 2.0609 + 6461TIP3 H274007 2.847 7.703 14.680 -0.9078 -1.1790 0.8027 + 6462TIP3 OH274008 5.151 1.199 13.833 -0.3008 0.0187 0.0473 + 6462TIP3 H174009 5.233 1.153 13.812 -0.8224 -0.1937 -1.7270 + 6462TIP3 H274010 5.086 1.129 13.840 -0.5618 0.2788 0.1946 + 6463TIP3 OH274011 1.874 6.766 9.551 -0.3101 0.1538 -0.4606 + 6463TIP3 H174012 1.861 6.811 9.468 -2.8068 0.4584 0.0171 + 6463TIP3 H274013 1.920 6.686 9.528 2.6341 2.0045 -1.5686 + 6464TIP3 OH274014 5.032 9.102 10.678 0.3092 -0.3552 0.0598 + 6464TIP3 H174015 5.091 9.164 10.636 0.5798 -0.6391 0.0205 + 6464TIP3 H274016 5.083 9.022 10.689 -0.0350 -0.5735 0.1159 + 6465TIP3 OH274017 3.465 5.572 11.163 0.2799 -0.3753 0.3391 + 6465TIP3 H174018 3.380 5.612 11.183 0.6676 0.6603 0.0023 + 6465TIP3 H274019 3.524 5.608 11.229 0.9090 0.6271 -0.7378 + 6466TIP3 OH274020 3.109 1.921 11.191 0.2397 0.5638 -0.5890 + 6466TIP3 H174021 3.176 1.853 11.202 0.2294 0.1553 -2.6147 + 6466TIP3 H274022 3.147 1.998 11.234 1.5385 0.0425 -0.7323 + 6467TIP3 OH274023 5.295 2.810 8.352 0.0172 -0.1274 0.2207 + 6467TIP3 H174024 5.290 2.769 8.266 -2.5785 -1.6079 0.9374 + 6467TIP3 H274025 5.362 2.761 8.399 0.9889 0.2709 -0.7187 + 6468TIP3 OH274026 11.342 10.160 9.940 0.3749 -0.1128 1.1253 + 6468TIP3 H174027 11.261 10.110 9.948 0.6238 -0.4228 1.8031 + 6468TIP3 H274028 11.323 10.243 9.983 -0.3257 0.7642 -0.7815 + 6469TIP3 OH274029 4.595 4.071 9.457 -0.2968 -0.4946 -0.9276 + 6469TIP3 H174030 4.501 4.084 9.473 -0.3328 0.3794 -1.7440 + 6469TIP3 H274031 4.631 4.160 9.454 0.2437 -0.7427 -2.4224 + 6470TIP3 OH274032 4.845 1.277 8.776 -0.0359 -0.3389 -0.3703 + 6470TIP3 H174033 4.849 1.290 8.871 4.2580 0.7048 -0.4970 + 6470TIP3 H274034 4.796 1.353 8.744 0.8277 0.8090 0.8853 + 6471TIP3 OH274035 4.843 9.802 13.017 0.0681 0.0811 -0.1674 + 6471TIP3 H174036 4.893 9.720 13.011 2.0330 1.0922 1.2136 + 6471TIP3 H274037 4.857 9.832 13.106 -0.7261 1.8552 -0.5990 + 6472TIP3 OH274038 10.117 6.712 9.909 -0.3190 -0.3629 -0.2169 + 6472TIP3 H174039 10.081 6.770 9.842 -0.6377 -0.7144 -0.3538 + 6472TIP3 H274040 10.097 6.624 9.878 -1.1645 -0.5250 0.7141 + 6473TIP3 OH274041 11.036 9.861 9.822 0.7933 -0.1735 0.1813 + 6473TIP3 H174042 10.955 9.812 9.835 1.7248 -1.5524 1.1411 + 6473TIP3 H274043 11.030 9.935 9.882 -0.2080 0.3722 -0.5606 + 6474TIP3 OH274044 0.420 5.981 8.346 -0.2606 0.4952 -0.3271 + 6474TIP3 H174045 0.405 6.065 8.390 -0.3303 0.4634 -0.2894 + 6474TIP3 H274046 0.335 5.957 8.311 -0.5841 -0.2774 0.9400 + 6475TIP3 OH274047 2.078 7.398 10.927 0.6609 0.0942 -0.0953 + 6475TIP3 H174048 2.151 7.400 10.988 0.3345 2.5717 0.3375 + 6475TIP3 H274049 2.091 7.318 10.875 2.3065 -0.7654 1.5439 + 6476TIP3 OH274050 4.289 5.014 13.663 0.2072 -0.5805 0.1156 + 6476TIP3 H174051 4.196 5.031 13.673 0.3837 0.3334 0.2869 + 6476TIP3 H274052 4.298 4.984 13.572 -0.2074 -0.3404 -0.0077 + 6477TIP3 OH274053 2.001 7.087 8.727 -0.3472 -0.4380 -0.1007 + 6477TIP3 H174054 2.091 7.068 8.699 0.0355 1.3232 -0.1925 + 6477TIP3 H274055 1.982 7.022 8.794 -0.1277 -2.7823 -2.1515 + 6478TIP3 OH274056 7.656 5.045 8.150 0.4057 -0.9325 -0.0195 + 6478TIP3 H174057 7.680 5.058 8.242 0.7158 -1.3418 -0.0388 + 6478TIP3 H274058 7.606 5.123 8.127 3.1539 0.8582 -0.4642 + 6479TIP3 OH274059 10.618 7.245 8.600 0.4097 -0.6054 0.2430 + 6479TIP3 H174060 10.527 7.219 8.617 -0.1669 0.2775 -1.3308 + 6479TIP3 H274061 10.650 7.277 8.685 -0.8662 -0.5511 0.7197 + 6480TIP3 OH274062 10.169 10.086 9.822 0.2815 0.3396 0.8621 + 6480TIP3 H174063 10.194 10.142 9.895 -2.1197 -0.4129 2.3797 + 6480TIP3 H274064 10.118 10.143 9.764 0.8393 0.5513 0.5729 + 6481TIP3 OH274065 9.601 11.145 10.785 0.2131 0.8413 0.5269 + 6481TIP3 H174066 9.558 11.060 10.778 1.1591 0.4015 -0.0613 + 6481TIP3 H274067 9.691 11.125 10.811 0.5002 1.6444 0.1840 + 6482TIP3 OH274068 5.989 10.104 13.886 -0.7861 -0.1672 -0.8200 + 6482TIP3 H174069 6.079 10.119 13.854 -0.1866 -0.3344 0.7120 + 6482TIP3 H274070 5.936 10.105 13.806 0.3517 1.4586 -1.6480 + 6483TIP3 OH274071 8.052 10.729 9.128 -0.1624 0.8436 0.1186 + 6483TIP3 H174072 8.027 10.704 9.039 0.5381 -0.4691 0.2788 + 6483TIP3 H274073 8.145 10.711 9.134 -0.1288 1.2261 1.0292 + 6484TIP3 OH274074 10.870 7.246 8.409 -0.9553 -0.3884 0.1328 + 6484TIP3 H174075 10.791 7.269 8.458 -1.7663 -1.8957 -0.4258 + 6484TIP3 H274076 10.910 7.175 8.459 -2.1150 -2.3742 -1.6041 + 6485TIP3 OH274077 8.364 0.932 10.345 -0.0157 -0.7006 -0.3959 + 6485TIP3 H174078 8.365 0.969 10.433 -0.3400 -1.1971 -0.1763 + 6485TIP3 H274079 8.353 0.838 10.359 0.6786 -0.8698 -0.9471 + 6486TIP3 OH274080 3.945 2.186 9.805 -0.2659 -0.3311 -0.0639 + 6486TIP3 H174081 3.970 2.098 9.833 0.5933 -0.5933 -1.5379 + 6486TIP3 H274082 4.026 2.237 9.811 0.1010 -0.5330 -2.4519 + 6487TIP3 OH274083 8.807 2.911 8.708 0.2305 0.5072 0.3899 + 6487TIP3 H174084 8.868 2.968 8.661 1.3970 -2.1199 -1.5358 + 6487TIP3 H274085 8.847 2.897 8.793 1.2061 0.5983 -0.0403 + 6488TIP3 OH274086 6.605 5.767 10.660 0.2561 -0.0074 -0.2475 + 6488TIP3 H174087 6.561 5.848 10.687 0.1998 -0.2504 0.4033 + 6488TIP3 H274088 6.693 5.795 10.636 -0.5930 0.6851 -2.8137 + 6489TIP3 OH274089 6.129 3.453 9.629 -0.3186 -0.6900 -0.0005 + 6489TIP3 H174090 6.154 3.539 9.662 -0.0323 -1.2109 1.2081 + 6489TIP3 H274091 6.088 3.410 9.704 0.1050 -1.8352 -0.4080 + 6490TIP3 OH274092 10.823 6.101 8.024 0.0112 0.4856 -0.0321 + 6490TIP3 H174093 10.815 6.142 8.110 2.1308 -0.3445 0.6100 + 6490TIP3 H274094 10.844 6.173 7.965 0.9539 0.7388 0.5913 + 6491TIP3 OH274095 9.654 6.085 11.539 0.1650 0.1984 -0.1867 + 6491TIP3 H174096 9.651 6.179 11.519 -0.6185 0.1304 -0.3985 + 6491TIP3 H274097 9.736 6.074 11.588 0.0799 1.0542 0.1637 + 6492TIP3 OH274098 1.672 8.949 9.137 -0.6133 -0.0429 -0.1644 + 6492TIP3 H174099 1.750 8.913 9.180 -0.7092 1.2895 1.1950 + 6492TIP3 H274100 1.607 8.879 9.143 -1.1363 0.5651 3.3801 + 6493TIP3 OH274101 7.748 4.885 15.022 -0.4117 -0.1839 -0.4155 + 6493TIP3 H174102 7.709 4.971 15.005 0.6224 0.5812 0.9207 + 6493TIP3 H274103 7.699 4.851 15.097 -0.8494 -0.8119 -0.9696 + 6494TIP3 OH274104 11.509 8.883 12.587 -0.0717 -0.3930 0.6610 + 6494TIP3 H174105 11.466 8.800 12.569 0.8803 -0.6077 -0.7669 + 6494TIP3 H274106 11.554 8.906 12.506 0.0636 1.3002 1.1651 + 6495TIP3 OH274107 6.515 2.301 11.454 -0.1189 -0.4795 0.1600 + 6495TIP3 H174108 6.519 2.221 11.507 0.7448 -0.9859 -0.6380 + 6495TIP3 H274109 6.605 2.313 11.422 -0.5190 0.0688 -0.8038 + 6496TIP3 OH274110 10.573 8.141 7.049 0.1925 0.1186 0.8206 + 6496TIP3 H174111 10.518 8.214 7.078 -0.4885 0.3137 -0.8396 + 6496TIP3 H274112 10.662 8.174 7.053 -0.0475 0.7718 0.8493 + 6497TIP3 OH274113 2.610 8.580 13.300 0.3320 -0.4681 0.3160 + 6497TIP3 H174114 2.649 8.524 13.367 0.2370 0.8177 1.4817 + 6497TIP3 H274115 2.685 8.612 13.250 0.3872 -1.6093 -0.3632 + 6498TIP3 OH274116 8.822 7.277 13.431 0.1250 0.1019 -0.1840 + 6498TIP3 H174117 8.734 7.255 13.401 0.0161 0.4114 -0.0990 + 6498TIP3 H274118 8.809 7.319 13.516 0.5599 -2.6560 1.3541 + 6499TIP3 OH274119 5.028 4.628 10.943 -0.0750 -0.1427 -0.0956 + 6499TIP3 H174120 5.011 4.543 10.904 0.6306 0.2502 -1.3043 + 6499TIP3 H274121 4.949 4.646 10.995 -1.1084 -0.6568 -1.4090 + 6500TIP3 OH274122 8.622 7.715 14.353 0.6666 -0.0194 0.5076 + 6500TIP3 H174123 8.695 7.665 14.389 0.3923 -0.1478 0.8906 + 6500TIP3 H274124 8.661 7.767 14.282 0.7254 -1.6742 -0.7346 + 6501TIP3 OH274125 10.531 5.257 8.708 -0.1363 -0.4023 0.1825 + 6501TIP3 H174126 10.509 5.346 8.678 -0.2468 0.3207 2.2517 + 6501TIP3 H274127 10.446 5.212 8.712 -0.4738 0.3009 1.7569 + 6502TIP3 OH274128 2.018 8.055 11.780 -0.3523 0.2770 0.0434 + 6502TIP3 H174129 1.993 8.011 11.698 1.9953 -1.6284 0.2435 + 6502TIP3 H274130 1.936 8.092 11.812 -1.9608 -1.5686 -1.6159 + 6503TIP3 OH274131 7.554 8.937 9.905 -0.5942 0.1574 -0.2528 + 6503TIP3 H174132 7.511 8.867 9.955 0.9800 0.0184 0.9996 + 6503TIP3 H274133 7.613 8.891 9.845 -1.8617 0.3535 -1.6922 + 6504TIP3 OH274134 2.629 1.368 14.476 0.0370 -0.0056 -0.0237 + 6504TIP3 H174135 2.547 1.322 14.459 -0.0953 0.5613 -1.0399 + 6504TIP3 H274136 2.629 1.441 14.413 1.2246 0.1155 0.0884 + 6505TIP3 OH274137 5.509 6.836 12.387 0.9557 0.4165 0.4285 + 6505TIP3 H174138 5.502 6.749 12.348 1.6976 0.2754 0.6048 + 6505TIP3 H274139 5.578 6.880 12.338 1.1493 0.6154 0.8698 + 6506TIP3 OH274140 0.667 1.631 14.619 0.2187 -0.4954 0.5380 + 6506TIP3 H174141 0.665 1.644 14.714 0.9586 -0.8904 0.6116 + 6506TIP3 H274142 0.662 1.536 14.607 -0.4340 -0.4229 0.1551 + 6507TIP3 OH274143 3.192 2.847 13.358 -0.2622 0.5903 -0.6486 + 6507TIP3 H174144 3.219 2.933 13.391 0.5865 -0.4472 1.6094 + 6507TIP3 H274145 3.097 2.853 13.352 -0.2311 1.6560 -0.4192 + 6508TIP3 OH274146 1.056 4.340 9.085 -0.2532 0.1924 -0.1678 + 6508TIP3 H174147 1.085 4.326 8.995 -0.5105 1.2781 -0.4377 + 6508TIP3 H274148 1.113 4.411 9.117 0.6712 -1.0070 0.9483 + 6509TIP3 OH274149 4.333 7.140 10.025 0.3477 0.2103 -0.3206 + 6509TIP3 H174150 4.427 7.128 10.011 0.7441 2.3431 0.0873 + 6509TIP3 H274151 4.292 7.063 9.986 2.3547 -1.6807 1.0931 + 6510TIP3 OH274152 6.461 8.156 13.712 -0.4182 -0.3310 0.3537 + 6510TIP3 H174153 6.416 8.199 13.785 -3.1829 -1.1395 -0.7119 + 6510TIP3 H274154 6.412 8.184 13.634 0.5021 -1.8678 -0.8385 + 6511TIP3 OH274155 9.608 4.275 8.092 0.4022 -0.0882 0.6504 + 6511TIP3 H174156 9.661 4.257 8.170 0.5673 1.3520 0.8874 + 6511TIP3 H274157 9.587 4.368 8.097 -1.3114 -0.3969 0.0236 + 6512TIP3 OH274158 6.044 0.149 14.565 -0.1404 0.0416 -0.2921 + 6512TIP3 H174159 6.088 0.234 14.568 -0.1194 0.0239 -0.0522 + 6512TIP3 H274160 5.985 0.155 14.490 -2.4452 1.4491 1.4657 + 6513TIP3 OH274161 0.123 7.981 10.452 0.1897 0.3890 -0.3748 + 6513TIP3 H174162 0.133 8.076 10.441 -0.5700 0.4816 -0.3022 + 6513TIP3 H274163 0.212 7.950 10.470 0.0977 1.4494 2.3424 + 6514TIP3 OH274164 8.234 5.385 8.568 -0.4590 -0.1367 0.5983 + 6514TIP3 H174165 8.243 5.473 8.531 0.5372 -0.6391 -0.4324 + 6514TIP3 H274166 8.264 5.393 8.658 1.0278 0.3196 0.0971 + 6515TIP3 OH274167 4.039 2.574 11.250 0.4672 0.2797 -0.3438 + 6515TIP3 H174168 4.009 2.659 11.217 1.0770 -0.1334 -2.0631 + 6515TIP3 H274169 4.114 2.552 11.196 0.5958 -1.1579 0.3691 + 6516TIP3 OH274170 9.999 8.888 12.613 0.0472 0.7847 0.2624 + 6516TIP3 H174171 10.046 8.823 12.665 -1.2749 -1.8212 -1.5614 + 6516TIP3 H274172 9.956 8.944 12.677 0.9273 -0.3917 1.9468 + 6517TIP3 OH274173 9.657 6.637 8.143 0.1320 0.9049 -0.1261 + 6517TIP3 H174174 9.603 6.562 8.170 -0.0573 1.4830 1.1631 + 6517TIP3 H274175 9.725 6.643 8.210 1.6280 0.4225 -1.5248 + 6518TIP3 OH274176 3.285 9.373 9.165 0.6546 -0.4313 -0.1324 + 6518TIP3 H174177 3.317 9.294 9.208 1.6638 0.0140 -0.0357 + 6518TIP3 H274178 3.292 9.354 9.072 1.2228 -0.3496 -0.1140 + 6519TIP3 OH274179 9.149 6.258 12.861 0.0565 -0.6102 -0.4850 + 6519TIP3 H174180 9.127 6.339 12.815 -1.5099 -0.2134 0.8621 + 6519TIP3 H274181 9.064 6.215 12.876 0.6458 -1.4086 0.7334 + 6520TIP3 OH274182 2.500 7.692 9.995 0.0553 0.3286 -0.4648 + 6520TIP3 H174183 2.493 7.602 10.027 0.2723 0.4151 -0.1720 + 6520TIP3 H274184 2.585 7.695 9.951 0.2842 0.5327 -0.0146 + 6521TIP3 OH274185 0.334 0.886 12.719 -0.0405 0.0537 -0.3576 + 6521TIP3 H174186 0.307 0.820 12.783 -1.8656 1.9098 0.9236 + 6521TIP3 H274187 0.314 0.970 12.761 0.7738 1.4094 -2.4994 + 6522TIP3 OH274188 1.946 8.955 9.465 0.2276 -0.4329 0.7823 + 6522TIP3 H174189 1.931 8.926 9.556 1.3772 -1.8734 0.5480 + 6522TIP3 H274190 2.026 9.006 9.469 0.8080 -1.2867 0.4599 + 6523TIP3 OH274191 0.749 8.821 10.186 -0.5387 -0.3814 0.5453 + 6523TIP3 H174192 0.718 8.898 10.140 -0.2607 -0.5415 0.0835 + 6523TIP3 H274193 0.821 8.788 10.133 -0.6143 -0.9255 0.7645 + 6524TIP3 OH274194 1.459 4.233 12.604 -0.4111 0.5185 0.1314 + 6524TIP3 H174195 1.439 4.298 12.671 -2.1826 0.9199 -0.7190 + 6524TIP3 H274196 1.376 4.220 12.558 0.1597 -1.5504 -0.4254 + 6525TIP3 OH274197 7.072 8.554 7.568 -0.1086 -0.5710 0.4235 + 6525TIP3 H174198 6.982 8.586 7.579 0.5669 1.2171 1.1775 + 6525TIP3 H274199 7.094 8.576 7.478 0.2490 0.9442 0.8493 + 6526TIP3 OH274200 2.001 5.523 9.588 0.4091 0.0282 0.1791 + 6526TIP3 H174201 2.072 5.574 9.628 0.4783 -0.5772 0.8632 + 6526TIP3 H274202 1.923 5.549 9.636 0.6572 -1.4761 1.4958 + 6527TIP3 OH274203 8.935 9.677 8.668 -0.1485 -0.1007 0.0258 + 6527TIP3 H174204 8.891 9.695 8.752 -0.1051 -0.3322 0.1007 + 6527TIP3 H274205 8.891 9.598 8.635 -0.6340 0.3824 -0.5082 + 6528TIP3 OH274206 3.310 9.798 9.568 0.8854 0.4354 0.3700 + 6528TIP3 H174207 3.291 9.720 9.621 2.1481 0.2594 0.5965 + 6528TIP3 H274208 3.358 9.764 9.492 -0.6059 0.7302 -0.7523 + 6529TIP3 OH274209 7.370 0.838 15.064 0.3984 -0.7292 -0.3307 + 6529TIP3 H174210 7.337 0.882 15.142 -0.0625 -0.4812 -0.6576 + 6529TIP3 H274211 7.383 0.747 15.091 1.2116 -0.4303 0.3074 + 6530TIP3 OH274212 3.874 6.229 10.206 -0.0401 -0.1182 0.0695 + 6530TIP3 H174213 3.889 6.144 10.247 -0.8073 0.5459 1.8199 + 6530TIP3 H274214 3.835 6.207 10.121 -0.1993 -1.5181 0.4644 + 6531TIP3 OH274215 7.513 1.604 11.197 -0.6837 0.2856 -0.6517 + 6531TIP3 H174216 7.564 1.684 11.185 0.2130 -0.3267 -1.0726 + 6531TIP3 H274217 7.464 1.618 11.278 -1.5019 1.7486 -1.3740 + 6532TIP3 OH274218 3.378 11.065 10.589 0.0722 0.6846 0.1437 + 6532TIP3 H174219 3.346 11.031 10.506 3.4780 0.0137 -1.0392 + 6532TIP3 H274220 3.400 11.157 10.571 -0.9049 1.0877 0.8820 + 6533TIP3 OH274221 2.323 4.205 13.728 -0.2943 0.3760 -0.4220 + 6533TIP3 H174222 2.397 4.181 13.672 -0.8525 -1.3667 -0.4685 + 6533TIP3 H274223 2.352 4.181 13.816 -1.1131 -1.1948 -0.5501 + 6534TIP3 OH274224 10.243 1.048 14.267 -0.3237 0.0917 -0.2137 + 6534TIP3 H174225 10.280 0.972 14.223 1.3780 -0.8221 2.5315 + 6534TIP3 H274226 10.192 1.011 14.339 1.2758 1.4552 1.7434 + 6535TIP3 OH274227 1.259 1.229 13.376 -0.7999 0.3584 0.4617 + 6535TIP3 H174228 1.305 1.294 13.429 -0.5338 -1.1628 2.1601 + 6535TIP3 H274229 1.329 1.178 13.335 -1.0100 0.9823 -0.7185 + 6536TIP3 OH274230 7.298 7.303 9.771 -0.4000 -0.0625 -0.0601 + 6536TIP3 H174231 7.293 7.347 9.686 -0.2552 -0.1837 -0.1329 + 6536TIP3 H274232 7.208 7.301 9.803 -0.4045 0.3236 -0.0372 + 6537TIP3 OH274233 4.646 9.822 8.344 -0.1880 -0.7092 0.3724 + 6537TIP3 H174234 4.692 9.753 8.391 1.2406 -0.0934 -0.0686 + 6537TIP3 H274235 4.659 9.901 8.398 0.6391 -0.2051 -0.5247 + 6538TIP3 OH274236 2.834 5.028 11.789 -0.1327 -0.3359 0.2333 + 6538TIP3 H174237 2.855 5.045 11.881 0.7401 -0.3508 0.0458 + 6538TIP3 H274238 2.773 5.098 11.765 -0.6847 -0.5705 0.9314 + 6539TIP3 OH274239 9.705 7.545 10.540 0.2908 -0.4621 0.9316 + 6539TIP3 H174240 9.679 7.545 10.632 3.5843 -2.8428 2.0555 + 6539TIP3 H274241 9.793 7.582 10.541 0.1127 0.1746 -1.4422 + 6540TIP3 OH274242 2.316 4.737 12.317 -0.3394 -0.3373 -0.4071 + 6540TIP3 H174243 2.238 4.761 12.367 -0.7886 -1.2254 -0.6681 + 6540TIP3 H274244 2.374 4.697 12.382 0.4070 1.3555 0.0261 + 6541TIP3 OH274245 4.075 9.217 11.167 0.6463 -0.1461 0.1403 + 6541TIP3 H174246 4.162 9.217 11.207 0.9174 -2.0173 -0.3259 + 6541TIP3 H274247 4.073 9.136 11.115 -0.8103 0.6485 -1.1220 + 6542TIP3 OH274248 9.714 6.029 8.666 0.1851 0.1851 0.7461 + 6542TIP3 H174249 9.657 6.011 8.741 -1.8750 0.5389 -0.6492 + 6542TIP3 H274250 9.654 6.057 8.597 1.9117 -0.8526 -1.2790 + 6543TIP3 OH274251 4.268 9.480 11.045 1.0119 0.1046 -0.9249 + 6543TIP3 H174252 4.267 9.386 11.025 2.4533 -0.5357 1.5392 + 6543TIP3 H274253 4.359 9.506 11.029 0.7902 0.9024 -0.8952 + 6544TIP3 OH274254 8.929 6.729 13.342 -0.2155 0.0641 0.5441 + 6544TIP3 H174255 8.977 6.692 13.268 -1.2797 -0.1582 -0.0449 + 6544TIP3 H274256 8.984 6.710 13.418 -0.8281 -2.9729 0.3337 + 6545TIP3 OH274257 3.449 7.187 8.976 0.6149 -0.1298 0.1505 + 6545TIP3 H174258 3.396 7.254 8.933 -1.9047 -0.8408 1.9241 + 6545TIP3 H274259 3.426 7.193 9.068 2.7418 -1.3590 0.8323 + 6546TIP3 OH274260 0.705 1.989 14.278 0.5766 -0.2544 -0.4558 + 6546TIP3 H174261 0.716 1.909 14.330 0.7507 -0.0315 -0.1471 + 6546TIP3 H274262 0.695 2.058 14.343 -1.3297 -0.2471 -0.7127 + 6547TIP3 OH274263 7.899 7.992 8.569 -0.0546 -0.9841 0.2480 + 6547TIP3 H174264 7.906 7.909 8.616 0.6992 -1.2711 -0.3402 + 6547TIP3 H274265 7.864 7.967 8.483 -1.2243 -0.4965 0.5633 + 6548TIP3 OH274266 2.206 4.771 14.133 -0.1019 -0.0954 -0.3584 + 6548TIP3 H174267 2.255 4.799 14.056 -1.1497 -0.2159 -1.0876 + 6548TIP3 H274268 2.268 4.778 14.205 0.6450 0.8529 -1.0723 + 6549TIP3 OH274269 6.977 11.237 8.750 0.5007 0.1289 0.4209 + 6549TIP3 H174270 7.038 11.288 8.697 3.2275 0.0277 3.1663 + 6549TIP3 H274271 6.969 11.286 8.832 -1.0720 -1.2123 1.1283 + 6550TIP3 OH274272 8.467 7.702 9.467 0.3963 0.3288 -0.0015 + 6550TIP3 H174273 8.396 7.684 9.405 1.9398 -2.5272 -1.1302 + 6550TIP3 H274274 8.488 7.795 9.452 -2.9777 1.2954 0.3863 + 6551TIP3 OH274275 2.676 5.516 8.911 -0.0831 0.4078 -0.2939 + 6551TIP3 H174276 2.607 5.558 8.860 -1.1625 -1.3267 -0.3488 + 6551TIP3 H274277 2.640 5.511 9.000 0.9862 1.6398 0.2493 + 6552TIP3 OH274278 4.552 9.242 9.340 0.5864 0.1257 -0.5210 + 6552TIP3 H174279 4.629 9.194 9.311 0.8242 -0.2040 0.6062 + 6552TIP3 H274280 4.584 9.299 9.410 -0.3737 -0.9000 0.8168 + 6553TIP3 OH274281 11.128 6.817 11.448 -0.0029 0.2738 0.5335 + 6553TIP3 H174282 11.051 6.801 11.503 0.1398 0.5473 0.8117 + 6553TIP3 H274283 11.161 6.902 11.477 0.2866 0.2498 0.2747 + 6554TIP3 OH274284 10.963 5.516 12.401 0.4196 0.3407 0.4195 + 6554TIP3 H174285 10.931 5.596 12.441 -0.0581 1.4921 -2.0888 + 6554TIP3 H274286 10.890 5.454 12.408 -1.4094 1.9703 -2.5265 + 6555TIP3 OH274287 8.503 10.360 8.630 0.0404 0.6778 -0.0309 + 6555TIP3 H174288 8.413 10.334 8.652 -0.5043 1.1199 -1.5850 + 6555TIP3 H274289 8.534 10.290 8.572 1.2337 -0.1888 1.5840 + 6556TIP3 OH274290 1.291 3.243 12.783 0.4138 -0.5381 0.6411 + 6556TIP3 H174291 1.331 3.283 12.861 1.2174 -0.8183 0.3693 + 6556TIP3 H274292 1.354 3.178 12.754 0.7326 0.4714 -1.0337 + 6557TIP3 OH274293 1.559 8.512 14.721 -0.2299 -0.0782 0.3531 + 6557TIP3 H174294 1.464 8.504 14.717 -0.2696 0.6965 -0.3044 + 6557TIP3 H274295 1.592 8.439 14.669 -0.4701 -0.0303 0.1358 + 6558TIP3 OH274296 6.831 0.496 12.477 -0.1074 0.4908 -0.6662 + 6558TIP3 H174297 6.780 0.442 12.417 0.5015 -0.0491 -0.7092 + 6558TIP3 H274298 6.902 0.532 12.423 -0.5784 1.4463 -0.6658 + 6559TIP3 OH274299 4.850 9.075 9.611 0.2325 0.9398 1.0424 + 6559TIP3 H174300 4.826 9.166 9.624 -0.6106 0.9979 -0.6444 + 6559TIP3 H274301 4.920 9.077 9.545 -1.7613 0.2964 -1.2528 + 6560TIP3 OH274302 6.241 10.674 14.353 -0.2312 -0.7266 0.2575 + 6560TIP3 H174303 6.294 10.742 14.395 0.1698 -0.3992 -0.7456 + 6560TIP3 H274304 6.300 10.633 14.290 -1.0276 -0.6999 -0.5235 + 6561TIP3 OH274305 1.752 4.501 10.694 0.8349 -0.3243 -0.0480 + 6561TIP3 H174306 1.784 4.432 10.753 1.3775 -0.2243 -0.2208 + 6561TIP3 H274307 1.759 4.462 10.607 3.1356 0.6548 -0.3695 + 6562TIP3 OH274308 3.172 7.794 8.742 -0.1589 0.2790 -0.0826 + 6562TIP3 H174309 3.124 7.733 8.798 0.5207 -0.1385 0.0459 + 6562TIP3 H274310 3.264 7.777 8.760 0.0655 0.3310 -1.1170 + 6563TIP3 OH274311 0.268 9.019 7.325 0.2728 -0.0193 -0.1986 + 6563TIP3 H174312 0.216 9.074 7.266 0.8464 1.2547 0.4412 + 6563TIP3 H274313 0.213 9.010 7.404 0.7729 0.8850 0.2696 + 6564TIP3 OH274314 4.809 7.023 11.539 0.1929 -0.5037 0.0396 + 6564TIP3 H174315 4.811 7.066 11.624 -1.0122 -0.2137 -0.0658 + 6564TIP3 H274316 4.766 7.086 11.481 -0.3898 -1.3086 -0.4222 + 6565TIP3 OH274317 7.757 0.938 9.026 1.0969 -0.0288 0.2320 + 6565TIP3 H174318 7.747 1.033 9.015 1.6356 0.2770 1.9818 + 6565TIP3 H274319 7.751 0.902 8.938 -1.2552 1.4215 -0.2923 + 6566TIP3 OH274320 2.516 0.180 9.575 0.7133 -0.0566 -0.1635 + 6566TIP3 H174321 2.509 0.223 9.660 -0.6564 0.4048 -0.4800 + 6566TIP3 H274322 2.570 0.239 9.522 2.4939 -0.8643 0.6632 + 6567TIP3 OH274323 0.320 6.832 8.013 0.0796 -0.8110 -0.3060 + 6567TIP3 H174324 0.391 6.866 7.958 -1.8577 2.7766 -0.9150 + 6567TIP3 H274325 0.271 6.773 7.955 0.1006 0.1347 -1.3202 + 6568TIP3 OH274326 1.951 11.511 9.795 -0.4298 -0.1499 0.0507 + 6568TIP3 H174327 1.890 11.484 9.726 -1.6448 0.0129 1.0288 + 6568TIP3 H274328 2.018 11.443 9.795 -0.1938 0.0233 -1.5080 + 6569TIP3 OH274329 4.638 7.098 13.444 0.2551 0.2845 -0.4399 + 6569TIP3 H174330 4.583 7.176 13.430 -1.0247 -0.5599 -0.2964 + 6569TIP3 H274331 4.647 7.060 13.356 0.5330 0.3517 -0.4432 + 6570TIP3 OH274332 6.279 9.826 8.420 -0.0878 1.0746 -0.5859 + 6570TIP3 H174333 6.290 9.918 8.397 0.0343 0.9779 -0.9199 + 6570TIP3 H274334 6.186 9.818 8.439 -0.0890 1.2794 -0.5002 + 6571TIP3 OH274335 6.682 3.265 10.996 -0.2553 -0.1472 -0.0651 + 6571TIP3 H174336 6.760 3.211 10.983 -0.5153 -0.6255 0.3165 + 6571TIP3 H274337 6.707 3.327 11.065 -0.1238 -0.1249 -0.1334 + 6572TIP3 OH274338 10.607 10.723 13.212 -0.7079 0.9785 -0.0415 + 6572TIP3 H174339 10.562 10.805 13.233 -1.2978 0.7801 -0.5198 + 6572TIP3 H274340 10.683 10.751 13.161 0.9891 1.5101 2.5805 + 6573TIP3 OH274341 11.028 3.560 8.989 -0.2586 0.0464 0.1913 + 6573TIP3 H174342 11.079 3.586 8.912 0.6595 -1.4482 0.2437 + 6573TIP3 H274343 11.071 3.605 9.062 2.1113 -2.3236 0.4555 + 6574TIP3 OH274344 1.549 3.653 7.997 0.0452 0.1992 -0.9788 + 6574TIP3 H174345 1.493 3.624 8.069 0.5948 -2.0552 -1.3897 + 6574TIP3 H274346 1.632 3.675 8.039 -0.1454 0.4977 -0.7498 + 6575TIP3 OH274347 9.311 6.852 11.582 -0.3187 -0.2241 0.0347 + 6575TIP3 H174348 9.231 6.851 11.529 0.0023 1.8191 -0.5706 + 6575TIP3 H274349 9.380 6.823 11.522 -0.2970 0.0041 -0.0525 + 6576TIP3 OH274350 1.097 5.705 7.356 0.2304 0.2758 -0.1886 + 6576TIP3 H174351 1.045 5.748 7.287 -2.0732 -0.8563 0.7321 + 6576TIP3 H274352 1.165 5.658 7.309 0.4434 1.7831 -1.4704 + 6577TIP3 OH274353 4.943 5.651 9.749 0.4794 -0.2362 0.1858 + 6577TIP3 H174354 4.854 5.670 9.777 -0.5806 -0.8470 -2.4418 + 6577TIP3 H274355 4.967 5.570 9.794 0.1751 0.5007 1.7321 + 6578TIP3 OH274356 8.782 0.804 10.080 0.2793 0.5981 -0.1122 + 6578TIP3 H174357 8.776 0.728 10.138 0.6404 1.5177 1.1611 + 6578TIP3 H274358 8.691 0.822 10.056 0.2557 -0.8539 -1.3122 + 6579TIP3 OH274359 0.587 6.387 13.998 -0.2901 0.7553 0.8687 + 6579TIP3 H174360 0.522 6.371 14.067 1.8568 0.2121 2.9118 + 6579TIP3 H274361 0.553 6.341 13.921 -1.3408 -1.2951 2.4622 + 6580TIP3 OH274362 6.001 1.209 9.131 -0.8417 0.6063 0.0983 + 6580TIP3 H174363 6.081 1.258 9.148 0.4076 -1.4934 0.7223 + 6580TIP3 H274364 5.985 1.221 9.037 1.4087 -0.4976 -0.5064 + 6581TIP3 OH274365 4.011 10.224 12.420 0.3381 0.6919 0.2209 + 6581TIP3 H174366 3.987 10.157 12.356 -0.0658 1.3615 -0.3436 + 6581TIP3 H274367 4.043 10.297 12.368 -0.0478 1.2727 0.7746 + 6582TIP3 OH274368 11.470 3.266 11.256 0.5824 0.4038 0.6633 + 6582TIP3 H174369 11.402 3.253 11.190 1.1811 -2.9750 0.5450 + 6582TIP3 H274370 11.552 3.257 11.208 1.0249 -1.5056 1.6813 + 6583TIP3 OH274371 9.015 9.121 10.530 -0.1985 1.1348 -0.2236 + 6583TIP3 H174372 8.944 9.185 10.535 0.6893 2.1508 -0.3034 + 6583TIP3 H274373 9.023 9.087 10.619 0.6410 2.6351 0.3139 + 6584TIP3 OH274374 10.042 6.892 8.278 0.0614 0.2597 -0.7686 + 6584TIP3 H174375 9.992 6.835 8.336 -0.5458 0.5532 -0.9959 + 6584TIP3 H274376 10.114 6.837 8.247 0.2435 0.0247 0.0606 + 6585TIP3 OH274377 8.590 8.773 10.689 -0.2012 -0.0299 0.3966 + 6585TIP3 H174378 8.519 8.796 10.748 -0.9589 0.1945 -0.5799 + 6585TIP3 H274379 8.621 8.688 10.720 -1.2384 -0.3700 0.5124 + 6586TIP3 OH274380 7.471 1.708 11.959 -0.1618 -0.6546 0.3079 + 6586TIP3 H174381 7.450 1.622 11.922 -1.1594 -0.0302 -0.6550 + 6586TIP3 H274382 7.392 1.760 11.944 0.8026 0.7513 -0.1518 + 6587TIP3 OH274383 2.661 8.331 12.508 0.1835 -0.1177 0.2456 + 6587TIP3 H174384 2.685 8.240 12.490 -2.0411 -0.8362 0.5541 + 6587TIP3 H274385 2.565 8.329 12.515 0.1765 2.0144 1.5426 + 6588TIP3 OH274386 2.111 4.782 9.694 0.2180 0.0196 0.6182 + 6588TIP3 H174387 2.035 4.730 9.666 1.4973 -1.3765 -0.4749 + 6588TIP3 H274388 2.080 4.872 9.693 -1.1433 -0.4088 -0.8610 + 6589TIP3 OH274389 0.789 5.114 10.198 0.2567 0.1688 -0.8824 + 6589TIP3 H174390 0.721 5.052 10.225 -0.8784 2.4623 2.0751 + 6589TIP3 H274391 0.867 5.087 10.248 -0.8057 2.1438 2.1066 + 6590TIP3 OH274392 11.119 3.489 13.383 -0.2863 -0.1788 -0.0589 + 6590TIP3 H174393 11.170 3.570 13.382 -1.2867 0.5517 -3.4555 + 6590TIP3 H274394 11.029 3.517 13.401 -0.4085 -0.7234 0.1870 + 6591TIP3 OH274395 0.786 1.431 8.770 -0.0148 0.0850 -0.0083 + 6591TIP3 H174396 0.847 1.367 8.807 0.9756 0.0626 -1.6194 + 6591TIP3 H274397 0.829 1.463 8.692 -0.1178 3.3398 1.1379 + 6592TIP3 OH274398 10.078 4.634 14.693 -0.4597 0.5636 -0.1164 + 6592TIP3 H174399 10.021 4.574 14.646 -0.2792 -0.9420 1.5045 + 6592TIP3 H274400 10.073 4.606 14.785 2.5902 0.5796 0.1522 + 6593TIP3 OH274401 4.521 2.640 9.912 0.6071 0.4494 -0.0594 + 6593TIP3 H174402 4.466 2.701 9.864 -1.2617 -2.6906 -2.2834 + 6593TIP3 H274403 4.480 2.634 9.999 -1.5445 -0.3767 -1.0534 + 6594TIP3 OH274404 2.257 6.516 8.833 0.4537 -0.3130 0.0308 + 6594TIP3 H174405 2.188 6.521 8.768 -0.8330 -1.6609 1.2299 + 6594TIP3 H274406 2.338 6.510 8.782 -0.2503 1.3352 -1.3975 + 6595TIP3 OH274407 6.363 8.313 9.794 0.2421 0.6085 0.4757 + 6595TIP3 H174408 6.269 8.333 9.794 -0.0091 -0.4921 1.2163 + 6595TIP3 H274409 6.396 8.359 9.871 0.4855 1.6839 -0.2495 + 6596TIP3 OH274410 0.151 2.942 11.706 -0.1757 -0.0860 0.3629 + 6596TIP3 H174411 0.060 2.970 11.713 0.1227 0.6583 1.5682 + 6596TIP3 H274412 0.191 3.003 11.644 -0.6112 -0.7634 -0.6070 + 6597TIP3 OH274413 1.634 3.981 10.574 -0.3572 0.0473 0.3143 + 6597TIP3 H174414 1.609 4.068 10.605 -0.6182 -0.7638 2.5676 + 6597TIP3 H274415 1.563 3.924 10.603 0.4789 -1.1293 0.0999 + 6598TIP3 OH274416 8.607 10.773 13.373 -0.7464 0.3896 -0.1781 + 6598TIP3 H174417 8.633 10.747 13.285 -1.1974 0.2966 -0.2897 + 6598TIP3 H274418 8.572 10.862 13.363 1.1138 1.2252 0.2576 + 6599TIP3 OH274419 10.801 8.503 13.553 0.3244 0.4080 0.0677 + 6599TIP3 H174420 10.773 8.461 13.634 -1.1634 -1.2181 -1.2024 + 6599TIP3 H274421 10.860 8.440 13.512 1.8568 1.6323 0.2916 + 6600TIP3 OH274422 5.759 1.663 9.211 -0.2911 0.6058 -0.0190 + 6600TIP3 H174423 5.767 1.758 9.201 -2.6550 1.5080 4.1896 + 6600TIP3 H274424 5.668 1.644 9.192 -0.6779 -0.1451 2.2097 + 6601TIP3 OH274425 3.181 9.108 7.994 -0.2445 0.4453 -0.1547 + 6601TIP3 H174426 3.210 9.113 7.903 2.4467 -0.2334 0.5664 + 6601TIP3 H274427 3.228 9.179 8.038 -0.4848 -0.0579 0.9502 + 6602TIP3 OH274428 7.459 9.609 10.609 -0.0057 -0.0431 0.6535 + 6602TIP3 H174429 7.548 9.590 10.577 -0.9442 -2.0826 -1.0024 + 6602TIP3 H274430 7.404 9.543 10.566 -2.6566 2.4546 -0.0814 + 6603TIP3 OH274431 7.279 7.656 12.364 0.0692 0.5842 -0.2799 + 6603TIP3 H174432 7.314 7.679 12.450 0.7153 2.5763 -1.0347 + 6603TIP3 H274433 7.231 7.734 12.335 -1.4758 -0.6025 -1.0880 + 6604TIP3 OH274434 1.882 2.053 13.488 -0.1104 0.4608 -0.4098 + 6604TIP3 H174435 1.796 2.021 13.514 -1.3510 2.7306 -1.4777 + 6604TIP3 H274436 1.919 1.981 13.437 -1.5381 -0.4084 -0.2696 + 6605TIP3 OH274437 5.250 10.858 9.487 0.1901 0.0892 0.2119 + 6605TIP3 H174438 5.315 10.889 9.423 -0.1286 0.0019 -0.1625 + 6605TIP3 H274439 5.301 10.833 9.563 0.6424 -0.4138 -0.2487 + 6606TIP3 OH274440 11.409 0.010 12.299 -0.2873 0.3061 -0.3042 + 6606TIP3 H174441 11.461 0.029 12.376 0.1159 1.5940 -0.8607 + 6606TIP3 H274442 11.447 0.065 12.230 -1.4261 0.1414 -1.1005 + 6607TIP3 OH274443 9.327 8.546 9.371 0.0615 -0.1767 -0.1349 + 6607TIP3 H174444 9.256 8.603 9.400 -1.4569 -1.8434 -0.3576 + 6607TIP3 H274445 9.376 8.526 9.450 -0.2658 0.2810 0.1887 + 6608TIP3 OH274446 2.753 1.755 11.514 -0.1954 -0.2960 0.4308 + 6608TIP3 H174447 2.799 1.676 11.540 -0.1219 0.1934 1.8811 + 6608TIP3 H274448 2.793 1.780 11.430 1.5640 -0.3881 1.1979 + 6609TIP3 OH274449 7.026 11.106 11.511 -0.1319 -0.6225 -0.1013 + 6609TIP3 H174450 7.037 11.137 11.421 1.6610 -0.0742 0.2666 + 6609TIP3 H274451 7.066 11.019 11.511 -0.1255 -0.6189 0.1684 + 6610TIP3 OH274452 8.891 9.775 14.069 0.7592 -0.0180 -0.9428 + 6610TIP3 H174453 8.874 9.867 14.092 -0.9334 -0.4527 -0.2867 + 6610TIP3 H274454 8.839 9.761 13.989 2.4413 0.0505 -2.0963 + 6611TIP3 OH274455 0.828 11.506 13.281 -0.2657 -0.3371 -0.5945 + 6611TIP3 H174456 0.835 11.571 13.350 -2.6469 -2.3291 1.7386 + 6611TIP3 H274457 0.762 11.541 13.222 -2.2797 -0.9761 1.1849 + 6612TIP3 OH274458 1.881 5.250 9.191 -0.3744 -0.6528 -0.5343 + 6612TIP3 H174459 1.976 5.248 9.188 -0.3518 -1.1765 0.3136 + 6612TIP3 H274460 1.860 5.306 9.266 -0.7653 0.6709 -1.5765 + 6613TIP3 OH274461 6.509 3.112 10.864 0.0007 0.6744 -0.1889 + 6613TIP3 H174462 6.579 3.173 10.887 2.1457 -1.0981 -1.5859 + 6613TIP3 H274463 6.531 3.083 10.775 -1.4351 -1.4211 0.0727 + 6614TIP3 OH274464 6.876 4.636 9.702 0.0811 0.5774 0.1331 + 6614TIP3 H174465 6.958 4.604 9.740 0.2825 -0.4158 -1.0986 + 6614TIP3 H274466 6.890 4.632 9.607 -1.8971 -0.9813 -0.1420 + 6615TIP3 OH274467 8.571 6.955 12.091 -0.2737 -0.1156 0.0509 + 6615TIP3 H174468 8.598 6.917 12.175 -1.3411 0.1497 0.5265 + 6615TIP3 H274469 8.561 7.049 12.109 0.7024 0.1484 -0.6959 + 6616TIP3 OH274470 9.521 6.060 10.915 0.2006 -0.1227 -0.2797 + 6616TIP3 H174471 9.570 6.140 10.936 0.0948 -0.3937 1.1273 + 6616TIP3 H274472 9.582 6.007 10.864 1.6776 -0.7093 1.9276 + 6617TIP3 OH274473 2.942 3.577 10.121 -0.4065 -0.5913 1.1856 + 6617TIP3 H174474 2.996 3.516 10.173 0.9354 -1.0402 -0.6312 + 6617TIP3 H274475 2.970 3.664 10.149 0.6592 -0.8280 0.8991 + 6618TIP3 OH274476 3.857 2.114 12.652 -0.5281 0.2866 -0.3030 + 6618TIP3 H174477 3.830 2.065 12.575 1.6181 0.2341 -1.1042 + 6618TIP3 H274478 3.882 2.200 12.618 0.2389 0.3348 0.3479 + 6619TIP3 OH274479 2.157 3.222 10.619 0.6429 0.4400 -0.3472 + 6619TIP3 H174480 2.218 3.148 10.616 0.1203 0.0332 -1.6365 + 6619TIP3 H274481 2.201 3.287 10.674 2.8267 0.6389 -2.1806 + 6620TIP3 OH274482 3.592 10.952 13.258 -0.0119 0.0032 0.3419 + 6620TIP3 H174483 3.660 10.957 13.191 0.0017 0.4526 0.3870 + 6620TIP3 H274484 3.511 10.975 13.212 -0.0781 -0.1619 0.3729 + 6621TIP3 OH274485 10.409 2.791 14.930 -0.0642 -0.0035 0.2236 + 6621TIP3 H174486 10.326 2.775 14.974 0.4882 -0.6476 1.0741 + 6621TIP3 H274487 10.420 2.886 14.933 -0.9355 0.1171 -0.2224 + 6622TIP3 OH274488 9.435 1.970 9.889 -0.1668 -0.0360 0.0023 + 6622TIP3 H174489 9.394 1.904 9.945 -0.9494 0.4254 0.0020 + 6622TIP3 H274490 9.390 2.051 9.912 1.0367 0.5746 0.2727 + 6623TIP3 OH274491 11.221 9.078 8.751 0.1210 -0.0613 0.3889 + 6623TIP3 H174492 11.311 9.067 8.722 0.7181 0.6882 1.8288 + 6623TIP3 H274493 11.194 8.991 8.780 0.4841 -0.2244 0.2373 + 6624TIP3 OH274494 7.176 10.526 13.382 0.4438 -0.0575 0.0401 + 6624TIP3 H174495 7.087 10.508 13.352 -0.2128 0.6269 1.4837 + 6624TIP3 H274496 7.218 10.570 13.308 1.1880 -4.5047 -2.5260 + 6625TIP3 OH274497 6.904 3.111 14.203 0.0067 -0.6488 -0.2404 + 6625TIP3 H174498 6.809 3.106 14.189 -0.3089 2.5709 -0.0408 + 6625TIP3 H274499 6.942 3.062 14.130 -1.7644 -2.1052 -0.2537 + 6626TIP3 OH274500 8.192 9.094 7.652 -0.2416 0.9940 0.4224 + 6626TIP3 H174501 8.276 9.072 7.693 -0.4134 1.0562 0.8200 + 6626TIP3 H274502 8.185 9.036 7.577 0.7383 1.8414 -0.3525 + 6627TIP3 OH274503 2.203 0.798 9.382 -0.1386 -0.1202 0.4384 + 6627TIP3 H174504 2.128 0.826 9.434 -0.2773 -1.8668 1.2676 + 6627TIP3 H274505 2.186 0.705 9.364 1.0686 -0.1446 -0.6984 + 6628TIP3 OH274506 10.346 4.919 11.507 -0.0640 0.2164 -0.1089 + 6628TIP3 H174507 10.251 4.922 11.522 -0.0516 0.6683 -0.0959 + 6628TIP3 H274508 10.384 4.948 11.590 0.0760 0.3026 -0.2036 + 6629TIP3 OH274509 11.354 7.702 9.733 0.0859 0.1571 -0.0919 + 6629TIP3 H174510 11.374 7.725 9.642 2.2465 -2.6707 -0.4808 + 6629TIP3 H274511 11.290 7.632 9.727 1.8479 -1.5797 0.3478 + 6630TIP3 OH274512 1.799 8.553 10.883 0.4410 -0.4460 -0.6844 + 6630TIP3 H174513 1.812 8.477 10.827 0.0819 -1.5465 0.6653 + 6630TIP3 H274514 1.709 8.546 10.914 0.4837 0.3857 -0.3315 + 6631TIP3 OH274515 9.307 2.848 10.776 0.1643 0.1193 -0.3147 + 6631TIP3 H174516 9.269 2.915 10.719 1.5775 -0.5283 -2.1016 + 6631TIP3 H274517 9.340 2.781 10.717 4.1143 0.6352 1.0393 + 6632TIP3 OH274518 2.855 10.964 13.483 0.2214 0.1653 -0.1153 + 6632TIP3 H174519 2.901 11.016 13.549 0.5502 0.9610 -0.9487 + 6632TIP3 H274520 2.917 10.896 13.459 1.0565 1.3099 -1.3263 + 6633TIP3 OH274521 9.656 0.429 9.351 -0.1044 0.4607 -0.2202 + 6633TIP3 H174522 9.617 0.516 9.361 0.6340 1.0611 -2.0965 + 6633TIP3 H274523 9.596 0.370 9.397 -0.7581 1.9064 0.8575 + 6634TIP3 OH274524 10.314 6.568 11.190 0.2681 -0.5597 0.4093 + 6634TIP3 H174525 10.287 6.491 11.241 2.4852 -1.6855 0.0027 + 6634TIP3 H274526 10.398 6.543 11.152 0.8518 1.9275 -0.1042 + 6635TIP3 OH274527 4.255 3.119 7.843 0.1084 0.4137 0.3523 + 6635TIP3 H174528 4.342 3.145 7.873 -0.1277 2.9596 -0.8853 + 6635TIP3 H274529 4.272 3.059 7.770 0.8707 1.1211 -0.0696 + 6636TIP3 OH274530 3.596 7.670 9.462 0.2228 -0.3054 0.4025 + 6636TIP3 H174531 3.567 7.585 9.428 0.0039 0.3462 -1.1222 + 6636TIP3 H274532 3.538 7.686 9.537 -1.3455 -0.4397 -0.7186 + 6637TIP3 OH274533 2.976 4.738 9.516 -0.1611 -0.4006 0.7023 + 6637TIP3 H174534 2.967 4.688 9.596 0.4604 0.5649 1.3982 + 6637TIP3 H274535 2.887 4.767 9.495 -0.5260 -1.7307 0.2979 + 6638TIP3 OH274536 11.216 8.597 8.955 -0.3865 0.0801 -0.1611 + 6638TIP3 H174537 11.210 8.644 8.872 0.6466 -0.1178 -0.3625 + 6638TIP3 H274538 11.268 8.655 9.011 0.9044 -0.7948 -0.4168 + 6639TIP3 OH274539 4.803 5.290 13.210 0.6295 0.1037 0.2053 + 6639TIP3 H174540 4.756 5.372 13.193 2.8162 1.3683 -0.1268 + 6639TIP3 H274541 4.813 5.250 13.123 -1.7177 -1.3431 0.5212 + 6640TIP3 OH274542 6.089 0.891 14.117 0.2574 0.1969 -0.4502 + 6640TIP3 H174543 6.092 0.963 14.054 0.8868 1.1746 0.6739 + 6640TIP3 H274544 6.116 0.929 14.200 -1.8644 -0.7537 0.7596 + 6641TIP3 OH274545 5.237 4.241 12.327 0.1754 0.1797 -0.0860 + 6641TIP3 H174546 5.149 4.241 12.364 0.3125 0.1756 0.2386 + 6641TIP3 H274547 5.274 4.155 12.349 -0.3901 -0.5339 -1.7871 + 6642TIP3 OH274548 11.085 3.292 11.476 -0.7432 -0.8072 0.7412 + 6642TIP3 H174549 11.001 3.259 11.509 -0.2364 -1.0556 1.8391 + 6642TIP3 H274550 11.114 3.354 11.544 -0.5375 0.0921 -0.1412 + 6643TIP3 OH274551 2.445 6.370 9.345 0.4034 0.3178 -0.2897 + 6643TIP3 H174552 2.503 6.427 9.396 -1.1445 -0.3908 2.4599 + 6643TIP3 H274553 2.414 6.426 9.274 3.0793 1.2062 -0.8638 + 6644TIP3 OH274554 1.751 2.075 13.109 0.4850 -0.1177 -0.3581 + 6644TIP3 H174555 1.837 2.115 13.098 0.5942 0.4027 1.9045 + 6644TIP3 H274556 1.755 1.993 13.060 1.4121 1.0118 -2.2893 + 6645TIP3 OH274557 4.464 7.837 13.566 0.4827 -0.2045 -0.1881 + 6645TIP3 H174558 4.378 7.878 13.561 0.0716 -0.6968 1.7621 + 6645TIP3 H274559 4.526 7.910 13.573 -0.0897 0.1653 1.5292 + 6646TIP3 OH274560 2.920 7.000 10.027 0.1336 0.3556 -0.3646 + 6646TIP3 H174561 2.919 7.076 10.085 1.6448 0.2399 -0.1470 + 6646TIP3 H274562 2.886 6.928 10.080 -0.5873 0.7211 -0.3298 + 6647TIP3 OH274563 7.389 10.508 8.316 0.0507 -0.2881 -0.6048 + 6647TIP3 H174564 7.455 10.539 8.378 0.3650 -0.5854 -0.7939 + 6647TIP3 H274565 7.313 10.564 8.334 0.4032 0.1693 -0.5029 + 6648TIP3 OH274566 5.316 8.926 11.415 0.2069 -0.3921 -0.0526 + 6648TIP3 H174567 5.309 8.933 11.320 0.6939 -1.5901 -0.1851 + 6648TIP3 H274568 5.398 8.971 11.437 -0.1823 0.3676 -0.1299 + 6649TIP3 OH274569 0.909 3.723 8.343 -0.3244 -0.8917 -0.3843 + 6649TIP3 H174570 0.847 3.774 8.291 -0.9939 -0.7354 0.5294 + 6649TIP3 H274571 0.945 3.785 8.406 1.2066 -0.8506 -1.2508 + 6650TIP3 OH274572 2.308 0.456 11.119 0.4202 0.2113 -0.1849 + 6650TIP3 H174573 2.250 0.397 11.071 -0.0208 -0.9217 1.6367 + 6650TIP3 H274574 2.267 0.542 11.111 0.0639 -0.0414 -1.3219 + 6651TIP3 OH274575 2.480 10.996 14.282 0.1907 0.4601 0.0985 + 6651TIP3 H174576 2.455 11.084 14.311 1.1133 0.6248 0.4252 + 6651TIP3 H274577 2.530 10.961 14.356 -0.7808 -0.6214 0.2661 + 6652TIP3 OH274578 1.258 1.030 9.367 -0.1224 0.4789 -0.0741 + 6652TIP3 H174579 1.255 1.043 9.462 0.7354 -0.4987 0.1087 + 6652TIP3 H274580 1.348 1.000 9.350 -0.4056 0.1853 -1.1291 + 6653TIP3 OH274581 1.457 8.316 12.584 -0.1975 -0.4668 0.1473 + 6653TIP3 H174582 1.542 8.335 12.546 -0.0490 -1.3408 0.0161 + 6653TIP3 H274583 1.405 8.395 12.568 0.9834 0.6395 1.4692 + 6654TIP3 OH274584 1.822 11.176 10.255 -0.4090 0.0012 0.0063 + 6654TIP3 H174585 1.796 11.204 10.167 2.0746 2.3381 -0.1268 + 6654TIP3 H274586 1.906 11.132 10.242 -0.8916 -1.3332 1.0823 + 6655TIP3 OH274587 7.065 6.799 11.063 0.1803 -0.3365 0.0284 + 6655TIP3 H174588 7.025 6.814 10.977 -0.1043 -1.4159 -0.0311 + 6655TIP3 H274589 7.156 6.826 11.052 -0.2081 1.0020 -0.1643 + 6656TIP3 OH274590 9.345 8.111 11.019 0.1622 0.4531 0.6661 + 6656TIP3 H174591 9.258 8.075 11.000 1.0327 -1.6959 0.6068 + 6656TIP3 H274592 9.381 8.055 11.087 1.5528 1.2898 0.6686 + 6657TIP3 OH274593 10.684 4.265 14.412 -0.0475 0.0039 0.0138 + 6657TIP3 H174594 10.623 4.332 14.443 -1.0612 -1.1534 0.6099 + 6657TIP3 H274595 10.628 4.199 14.370 0.9140 -0.5132 -0.4941 + 6658TIP3 OH274596 0.440 6.130 9.828 0.0372 -0.1933 -0.0625 + 6658TIP3 H174597 0.471 6.158 9.742 -1.0990 -0.2336 -0.4919 + 6658TIP3 H274598 0.410 6.040 9.815 -1.3423 0.2245 0.0591 + 6659TIP3 OH274599 9.986 4.524 10.448 -0.2004 -0.2354 -0.6981 + 6659TIP3 H174600 9.913 4.482 10.403 -0.8770 -0.7030 0.7629 + 6659TIP3 H274601 9.954 4.612 10.468 -0.2977 -0.3714 -0.2416 + 6660TIP3 OH274602 6.828 0.584 13.999 0.1250 0.1542 0.4942 + 6660TIP3 H174603 6.813 0.593 14.093 0.0512 0.4878 0.4517 + 6660TIP3 H274604 6.859 0.670 13.971 1.1851 -0.2379 0.4035 + 6661TIP3 OH274605 10.630 9.171 7.964 -1.0363 -0.1048 -0.0724 + 6661TIP3 H174606 10.714 9.211 7.984 0.5569 -2.6343 -1.2582 + 6661TIP3 H274607 10.593 9.225 7.894 0.4411 0.0021 -0.7888 + 6662TIP3 OH274608 9.424 3.359 14.951 -0.5837 -0.2081 -0.2465 + 6662TIP3 H174609 9.519 3.358 14.939 -0.6745 -1.0756 -1.0437 + 6662TIP3 H274610 9.411 3.397 15.038 0.5742 -1.5327 0.5591 + 6663TIP3 OH274611 2.238 5.600 12.083 0.4538 0.1749 -0.0645 + 6663TIP3 H174612 2.322 5.592 12.128 0.4399 1.2054 0.1693 + 6663TIP3 H274613 2.250 5.554 12.000 1.7117 1.5156 -0.6600 + 6664TIP3 OH274614 0.873 8.581 7.896 -0.2558 -0.5733 -0.3393 + 6664TIP3 H174615 0.880 8.538 7.981 0.5046 1.0156 0.4411 + 6664TIP3 H274616 0.827 8.664 7.914 -1.8697 -1.0684 -1.8263 + 6665TIP3 OH274617 11.319 2.623 9.730 -0.3164 -0.5198 0.0458 + 6665TIP3 H174618 11.332 2.715 9.711 0.8161 -0.4862 0.8753 + 6665TIP3 H274619 11.347 2.577 9.651 -2.5552 -0.1290 -1.0592 + 6666TIP3 OH274620 11.198 4.069 10.514 0.7947 0.4204 0.7133 + 6666TIP3 H174621 11.138 4.094 10.584 -0.7736 0.6033 -0.6396 + 6666TIP3 H274622 11.277 4.122 10.530 -0.6458 2.7245 0.6524 + 6667TIP3 OH274623 2.812 0.810 14.317 -0.3952 0.1143 -0.1393 + 6667TIP3 H174624 2.797 0.862 14.397 -0.7612 1.1969 -0.8885 + 6667TIP3 H274625 2.893 0.763 14.334 -1.1252 -0.6844 1.3863 + 6668TIP3 OH274626 1.925 1.789 14.353 -0.1768 -0.1988 -0.0030 + 6668TIP3 H174627 1.882 1.703 14.346 -2.0006 0.7509 -1.3529 + 6668TIP3 H274628 1.862 1.850 14.315 1.2446 1.7063 0.5677 + 6669TIP3 OH274629 11.453 2.721 12.566 -0.2030 0.2024 -0.3250 + 6669TIP3 H174630 11.433 2.798 12.620 2.8036 0.4022 0.6993 + 6669TIP3 H274631 11.463 2.756 12.478 -0.4889 0.7161 -0.1549 + 6670TIP3 OH274632 3.474 0.680 7.823 -0.4478 -0.1717 0.6843 + 6670TIP3 H174633 3.461 0.674 7.918 -1.1607 -2.1735 0.5065 + 6670TIP3 H274634 3.385 0.680 7.787 -0.2010 -2.3233 -0.0684 + 6671TIP3 OH274635 3.250 6.401 8.247 -0.6769 0.2401 -0.1070 + 6671TIP3 H174636 3.301 6.480 8.267 -0.4257 -0.1084 0.6640 + 6671TIP3 H274637 3.172 6.434 8.203 0.1267 0.7985 -1.1477 + 6672TIP3 OH274638 10.818 7.712 8.897 -0.5652 0.0679 -0.1715 + 6672TIP3 H174639 10.897 7.725 8.845 -0.6831 1.1394 -0.0967 + 6672TIP3 H274640 10.820 7.781 8.963 -1.6501 0.2361 -0.2819 + 6673TIP3 OH274641 9.161 5.493 8.882 0.1698 -0.3773 -0.3526 + 6673TIP3 H174642 9.105 5.514 8.807 -1.2424 0.5387 0.9209 + 6673TIP3 H274643 9.224 5.565 8.885 -0.8299 0.5042 0.3149 + 6674TIP3 OH274644 0.195 8.335 10.848 -0.7076 0.1631 0.1710 + 6674TIP3 H174645 0.119 8.391 10.832 -0.8995 0.0667 0.7036 + 6674TIP3 H274646 0.228 8.363 10.934 0.6455 1.0717 -0.6034 + 6675TIP3 OH274647 6.149 8.366 12.139 0.0414 -0.2490 -0.4244 + 6675TIP3 H174648 6.210 8.425 12.094 1.4708 0.0377 1.7245 + 6675TIP3 H274649 6.075 8.421 12.162 0.5924 0.3116 0.0436 + 6676TIP3 OH274650 2.809 3.127 8.134 -1.1127 -0.2778 0.6888 + 6676TIP3 H174651 2.820 3.108 8.040 0.1918 0.2946 0.7076 + 6676TIP3 H274652 2.865 3.203 8.150 -1.2014 -0.4645 1.9714 + 6677TIP3 OH274653 5.269 10.975 15.054 -0.1006 0.0909 -0.0491 + 6677TIP3 H174654 5.298 10.893 15.014 1.5097 1.1161 -1.1244 + 6677TIP3 H274655 5.192 10.951 15.104 -0.3260 -1.8791 -1.2075 + 6678TIP3 OH274656 6.732 6.946 13.173 0.1212 0.2698 0.2638 + 6678TIP3 H174657 6.690 7.004 13.236 0.7254 0.1851 0.7571 + 6678TIP3 H274658 6.661 6.916 13.116 -0.2264 1.3774 0.0890 + 6679TIP3 OH274659 5.585 4.889 14.954 0.1289 -0.2239 0.2430 + 6679TIP3 H174660 5.602 4.846 15.038 0.6761 -0.2382 0.1270 + 6679TIP3 H274661 5.656 4.860 14.897 -0.5603 -0.6940 -0.4121 + 6680TIP3 OH274662 9.218 4.286 13.845 0.4541 0.0136 -0.0975 + 6680TIP3 H174663 9.274 4.287 13.923 -1.7943 -0.0500 1.5946 + 6680TIP3 H274664 9.213 4.379 13.819 -0.4850 0.3246 1.1337 + 6681TIP3 OH274665 8.556 8.470 15.388 0.1063 0.1370 0.6177 + 6681TIP3 H174666 8.573 8.382 15.422 0.1505 -0.2996 -0.4822 + 6681TIP3 H274667 8.637 8.518 15.402 0.9363 -0.7232 -0.9129 + 6682TIP3 OH274668 10.161 2.270 10.293 0.4056 -0.1145 0.1717 + 6682TIP3 H174669 10.111 2.327 10.234 0.0257 1.1465 1.6515 + 6682TIP3 H274670 10.241 2.320 10.311 0.5372 -0.5090 0.6886 + 6683TIP3 OH274671 1.834 1.021 7.882 -0.1294 0.7191 0.1256 + 6683TIP3 H174672 1.777 0.952 7.918 1.6790 -0.3257 1.1691 + 6683TIP3 H274673 1.781 1.063 7.815 -1.2615 -1.8376 -0.7297 + 6684TIP3 OH274674 0.821 10.781 9.219 -0.5761 0.1294 0.8290 + 6684TIP3 H174675 0.774 10.859 9.190 0.0159 -0.3434 -1.6797 + 6684TIP3 H274676 0.901 10.781 9.167 0.6227 -0.8716 2.5714 + 6685TIP3 OH274677 1.267 4.070 9.979 -0.1235 -0.9062 0.0321 + 6685TIP3 H174678 1.243 4.162 9.991 0.7567 -0.5195 -0.9699 + 6685TIP3 H274679 1.298 4.042 10.065 1.4403 0.3283 -0.0645 + 6686TIP3 OH274680 1.198 1.725 8.721 -0.0478 0.0860 0.1724 + 6686TIP3 H174681 1.205 1.738 8.816 -2.2915 0.6048 0.3152 + 6686TIP3 H274682 1.158 1.638 8.712 -0.3509 0.2705 -0.2864 + 6687TIP3 OH274683 10.509 7.387 13.404 0.3671 -0.0812 0.2667 + 6687TIP3 H174684 10.538 7.327 13.473 1.0624 -0.4979 -0.3707 + 6687TIP3 H274685 10.442 7.441 13.446 -0.2406 -1.2619 0.8696 + 6688TIP3 OH274686 7.530 8.897 12.614 0.5426 -0.2255 0.5456 + 6688TIP3 H174687 7.455 8.948 12.584 1.3803 0.8454 0.2184 + 6688TIP3 H274688 7.537 8.916 12.707 -0.5120 -1.5614 0.9394 + 6689TIP3 OH274689 8.434 5.750 9.169 0.0106 -0.5812 -0.1943 + 6689TIP3 H174690 8.467 5.787 9.251 0.6699 -0.3785 -0.5393 + 6689TIP3 H274691 8.355 5.800 9.150 0.7923 0.5491 -0.5587 + 6690TIP3 OH274692 6.305 1.804 9.182 -0.3832 0.1937 -0.2227 + 6690TIP3 H174693 6.273 1.763 9.102 0.6521 0.1865 -0.6474 + 6690TIP3 H274694 6.382 1.752 9.206 -1.4585 -0.6746 1.5484 + 6691TIP3 OH274695 2.969 9.799 10.113 -0.3499 0.5809 -0.3608 + 6691TIP3 H174696 2.884 9.832 10.084 -0.3482 0.8696 -0.0522 + 6691TIP3 H274697 2.951 9.755 10.196 0.0517 2.2518 0.6825 + 6692TIP3 OH274698 4.150 5.940 8.472 0.1775 0.0910 0.1158 + 6692TIP3 H174699 4.146 5.961 8.379 -1.2408 -0.9187 -0.0827 + 6692TIP3 H274700 4.222 5.994 8.505 0.4992 0.7180 -1.4840 + 6693TIP3 OH274701 4.894 3.707 8.981 0.2438 -0.3958 -0.4083 + 6693TIP3 H174702 4.980 3.667 8.971 -0.1322 -0.9278 -1.6864 + 6693TIP3 H274703 4.838 3.661 8.919 -0.5845 1.0412 -0.7942 + 6694TIP3 OH274704 0.419 5.220 11.219 0.1492 -0.5715 0.3085 + 6694TIP3 H174705 0.492 5.253 11.166 -0.5066 0.2236 -0.1274 + 6694TIP3 H274706 0.426 5.125 11.212 0.2899 -0.4886 -0.9202 + 6695TIP3 OH274707 5.104 0.143 7.026 0.3992 -0.3708 0.1655 + 6695TIP3 H174708 5.178 0.194 6.991 1.1575 0.1813 2.3936 + 6695TIP3 H274709 5.121 0.053 6.998 1.5055 -0.1133 -0.0522 + 6696TIP3 OH274710 1.178 5.746 10.855 -0.1196 -0.0634 -0.1869 + 6696TIP3 H174711 1.182 5.839 10.878 -0.1453 -0.1920 0.3532 + 6696TIP3 H274712 1.254 5.733 10.798 1.6784 -0.3495 2.1466 + 6697TIP3 OH274713 2.858 3.551 13.604 0.5915 -0.3728 0.3327 + 6697TIP3 H174714 2.823 3.597 13.680 -0.8107 -0.7368 -0.0645 + 6697TIP3 H274715 2.938 3.509 13.636 1.2318 1.3107 1.0070 + 6698TIP3 OH274716 1.527 7.113 13.948 -0.1396 -0.1416 -0.2194 + 6698TIP3 H174717 1.449 7.082 13.901 -0.0665 -1.7480 0.6627 + 6698TIP3 H274718 1.598 7.101 13.885 -0.7013 2.7225 -1.5938 + 6699TIP3 OH274719 6.462 4.882 9.234 0.1597 -0.3653 -0.2623 + 6699TIP3 H174720 6.423 4.818 9.292 0.6465 -0.1817 0.2786 + 6699TIP3 H274721 6.528 4.833 9.184 -1.5328 -0.9500 -2.0474 + 6700TIP3 OH274722 5.059 10.167 12.873 -0.3946 0.4451 0.4140 + 6700TIP3 H174723 5.154 10.180 12.862 -0.0439 -3.0915 -2.3807 + 6700TIP3 H274724 5.021 10.207 12.795 -0.5114 -2.8578 -1.3760 + 6701TIP3 OH274725 4.355 6.548 9.523 -0.5060 0.6482 -0.2562 + 6701TIP3 H174726 4.324 6.496 9.598 0.9622 0.9261 0.5812 + 6701TIP3 H274727 4.437 6.506 9.497 2.3417 4.0277 2.2931 + 6702TIP3 OH274728 11.539 2.929 14.573 -0.1775 -0.5482 0.4266 + 6702TIP3 H174729 11.615 2.968 14.531 0.1086 0.2596 1.6677 + 6702TIP3 H274730 11.474 2.922 14.503 0.6569 -0.2380 -0.3897 + 6703TIP3 OH274731 4.309 8.340 8.070 0.3150 0.0522 -0.4444 + 6703TIP3 H174732 4.238 8.277 8.087 -0.7848 1.5806 0.9354 + 6703TIP3 H274733 4.383 8.307 8.120 -0.1317 -0.3375 -0.0239 + 6704TIP3 OH274734 9.302 9.845 12.139 0.6309 -0.0290 0.7402 + 6704TIP3 H174735 9.260 9.929 12.121 -1.7614 -0.7703 2.3488 + 6704TIP3 H274736 9.257 9.783 12.082 0.9577 -0.5386 1.0320 + 6705TIP3 OH274737 0.140 2.408 11.625 0.2681 -0.2591 0.3549 + 6705TIP3 H174738 0.151 2.499 11.650 -0.4190 -0.6659 2.2459 + 6705TIP3 H274739 0.136 2.410 11.529 2.7129 1.4032 0.1919 + 6706TIP3 OH274740 6.677 5.946 10.224 -0.1932 -0.5677 0.0515 + 6706TIP3 H174741 6.632 5.920 10.305 2.6635 -0.8559 1.6881 + 6706TIP3 H274742 6.683 6.041 10.230 0.6169 -0.6378 0.5838 + 6707TIP3 OH274743 0.654 3.631 7.282 -0.1773 0.0154 -0.5768 + 6707TIP3 H174744 0.737 3.588 7.263 0.2183 1.0584 -1.2634 + 6707TIP3 H274745 0.606 3.629 7.199 -0.3725 0.4188 -0.4754 + 6708TIP3 OH274746 5.888 0.400 8.743 0.0003 -0.3532 -0.5172 + 6708TIP3 H174747 5.860 0.310 8.726 -0.6153 -0.2876 0.0870 + 6708TIP3 H274748 5.983 0.394 8.754 -0.1785 -1.1681 0.8696 + 6709TIP3 OH274749 0.977 11.488 13.720 0.1520 0.2069 0.1741 + 6709TIP3 H174750 1.014 11.443 13.796 -0.0587 1.9568 1.3832 + 6709TIP3 H274751 0.909 11.429 13.687 0.4591 -0.7211 1.1605 + 6710TIP3 OH274752 9.272 7.211 14.332 0.2298 0.3185 0.7737 + 6710TIP3 H174753 9.298 7.124 14.361 3.1660 0.8021 -0.0311 + 6710TIP3 H274754 9.308 7.270 14.397 -1.4586 1.0035 1.1419 + 6711TIP3 OH274755 0.782 7.871 8.375 0.6653 -0.0740 0.1708 + 6711TIP3 H174756 0.826 7.787 8.361 -1.1403 -1.0313 -0.1576 + 6711TIP3 H274757 0.823 7.908 8.453 1.4047 -1.3335 0.3969 + 6712TIP3 OH274758 1.589 5.927 9.647 -0.0245 0.0239 0.3795 + 6712TIP3 H174759 1.652 5.859 9.623 0.2481 1.0216 -2.0076 + 6712TIP3 H274760 1.506 5.897 9.611 -0.8520 -0.9199 2.8646 + 6713TIP3 OH274761 1.263 1.440 12.153 0.3848 -0.1398 0.2457 + 6713TIP3 H174762 1.332 1.495 12.190 -0.8546 1.4458 0.2777 + 6713TIP3 H274763 1.258 1.365 12.212 0.2248 1.0694 1.8094 + 6714TIP3 OH274764 2.263 2.861 13.686 -0.1292 0.4784 -0.0215 + 6714TIP3 H174765 2.215 2.816 13.756 -0.7876 1.7545 0.3865 + 6714TIP3 H274766 2.197 2.877 13.619 -0.1115 1.5495 0.2014 + 6715TIP3 OH274767 3.818 9.592 11.295 0.5474 -0.1485 0.1049 + 6715TIP3 H174768 3.900 9.582 11.344 2.3633 -0.0288 -2.7121 + 6715TIP3 H274769 3.807 9.509 11.248 -0.5419 0.1485 -0.2015 + 6716TIP3 OH274770 4.846 0.174 8.398 0.1716 -0.0013 -0.1492 + 6716TIP3 H174771 4.841 0.178 8.493 -1.1930 0.0357 -0.1953 + 6716TIP3 H274772 4.781 0.238 8.368 0.1118 -0.4863 -1.0969 + 6717TIP3 OH274773 9.721 6.676 14.702 -0.0774 0.1004 1.1251 + 6717TIP3 H174774 9.749 6.640 14.786 0.8073 0.9530 1.2049 + 6717TIP3 H274775 9.789 6.650 14.640 -0.6118 -0.3333 0.7071 + 6718TIP3 OH274776 0.341 5.784 11.748 -0.4394 0.4872 0.3415 + 6718TIP3 H174777 0.315 5.807 11.659 0.7376 -1.9840 -0.7483 + 6718TIP3 H274778 0.302 5.697 11.762 -1.7684 1.3887 2.8217 + 6719TIP3 OH274779 0.576 3.329 8.837 0.3342 -0.4490 0.5471 + 6719TIP3 H174780 0.484 3.330 8.812 0.2902 -0.4664 0.7119 + 6719TIP3 H274781 0.599 3.236 8.840 0.4141 -0.4382 0.2936 + 6720TIP3 OH274782 0.021 3.732 12.360 -0.3073 0.0423 0.0079 + 6720TIP3 H174783 0.025 3.749 12.454 -1.8857 -0.0859 0.1300 + 6720TIP3 H274784 0.074 3.802 12.321 0.6172 -0.0788 0.9865 + 6721TIP3 OH274785 8.468 9.947 10.433 0.4852 -0.5924 0.6395 + 6721TIP3 H174786 8.393 9.910 10.385 0.6832 0.0727 -0.2030 + 6721TIP3 H274787 8.518 9.994 10.366 -0.0195 1.6439 1.7584 + 6722TIP3 OH274788 6.611 4.972 9.545 -0.1184 -0.2106 -0.6636 + 6722TIP3 H174789 6.646 5.061 9.541 2.0031 -0.9609 -0.2517 + 6722TIP3 H274790 6.652 4.934 9.623 -0.0292 -1.9217 -1.5046 + 6723TIP3 OH274791 6.141 8.421 8.536 -0.0026 0.8693 0.0544 + 6723TIP3 H174792 6.115 8.355 8.471 -0.9955 1.9078 -0.6297 + 6723TIP3 H274793 6.236 8.430 8.524 0.2733 -0.8827 0.6057 + 6724TIP3 OH274794 9.547 10.630 8.700 -0.2521 0.2065 0.2839 + 6724TIP3 H174795 9.566 10.634 8.606 -1.1647 0.4685 0.0972 + 6724TIP3 H274796 9.515 10.717 8.722 0.8699 0.4375 1.0578 + 6725TIP3 OH274797 8.292 6.685 8.500 0.0751 -0.0056 0.1015 + 6725TIP3 H174798 8.350 6.660 8.572 -0.5639 1.5952 1.2282 + 6725TIP3 H274799 8.247 6.763 8.532 -0.6905 0.3821 -1.8095 + 6726TIP3 OH274800 2.071 2.841 15.008 0.8464 -0.1231 0.1520 + 6726TIP3 H174801 2.119 2.759 15.001 0.5067 -0.3124 0.0519 + 6726TIP3 H274802 2.118 2.902 14.950 1.0430 -0.2710 0.1577 + 6727TIP3 OH274803 9.459 9.200 7.990 0.3450 0.3026 -0.3545 + 6727TIP3 H174804 9.393 9.198 8.059 0.2629 1.2524 -0.3928 + 6727TIP3 H274805 9.426 9.139 7.924 0.2853 -0.3970 0.3070 + 6728TIP3 OH274806 4.081 1.761 10.476 -0.0588 0.0154 -0.0826 + 6728TIP3 H174807 4.171 1.742 10.500 0.4616 2.4825 0.2133 + 6728TIP3 H274808 4.028 1.727 10.548 0.4623 -2.4216 -0.7565 + 6729TIP3 OH274809 4.688 4.776 10.841 -0.2839 -0.6428 0.2962 + 6729TIP3 H174810 4.644 4.857 10.868 -1.1834 -1.4625 1.3960 + 6729TIP3 H274811 4.639 4.706 10.885 0.4592 -1.7979 -0.6372 + 6730TIP3 OH274812 9.339 8.980 10.649 -0.1327 0.7288 -0.7806 + 6730TIP3 H174813 9.293 9.017 10.573 -1.3197 -1.1543 -1.0254 + 6730TIP3 H274814 9.271 8.966 10.714 0.5694 0.5103 -0.0862 + 6731TIP3 OH274815 6.740 1.128 12.526 0.4116 0.5988 -0.0714 + 6731TIP3 H174816 6.652 1.111 12.562 1.1897 -1.2046 1.1627 + 6731TIP3 H274817 6.739 1.220 12.502 -1.4422 0.9309 1.0610 + 6732TIP3 OH274818 7.829 1.755 13.069 -0.2645 0.3605 -0.2623 + 6732TIP3 H174819 7.787 1.749 13.154 0.8111 1.3834 0.3658 + 6732TIP3 H274820 7.809 1.843 13.038 1.3992 0.8985 0.0788 + 6733TIP3 OH274821 10.743 2.994 8.755 0.3608 -0.1427 0.2458 + 6733TIP3 H174822 10.690 3.067 8.723 -0.3800 -1.3855 -1.5529 + 6733TIP3 H274823 10.744 3.005 8.850 -1.5606 0.9886 0.1933 + 6734TIP3 OH274824 7.347 5.648 10.617 -0.4625 0.5523 -0.0273 + 6734TIP3 H174825 7.251 5.637 10.615 -0.4435 0.4522 -1.7743 + 6734TIP3 H274826 7.378 5.572 10.666 -1.2483 0.3708 0.2111 + 6735TIP3 OH274827 6.676 1.956 10.900 0.0683 -0.0772 0.0810 + 6735TIP3 H174828 6.672 1.956 10.995 0.0904 -2.6355 0.1333 + 6735TIP3 H274829 6.715 2.041 10.878 0.2834 0.4666 2.3340 + 6736TIP3 OH274830 10.733 9.051 8.237 -0.3662 0.1457 -0.7643 + 6736TIP3 H174831 10.644 9.084 8.228 0.5054 2.3581 -2.5430 + 6736TIP3 H274832 10.755 9.018 8.150 0.8376 0.4918 -0.6091 + 6737TIP3 OH274833 8.061 0.727 14.523 -0.2112 0.6236 -0.0385 + 6737TIP3 H174834 8.012 0.668 14.465 0.4875 0.3524 -0.3651 + 6737TIP3 H274835 8.149 0.689 14.527 -0.5921 -0.1244 2.2908 + 6738TIP3 OH274836 0.628 8.756 8.366 -0.5802 0.1275 0.1874 + 6738TIP3 H174837 0.723 8.741 8.362 -0.7523 -0.7405 -1.0284 + 6738TIP3 H274838 0.619 8.851 8.365 0.2698 0.2134 -0.3393 + 6739TIP3 OH274839 0.618 1.322 14.981 0.3977 0.0575 -0.2351 + 6739TIP3 H174840 0.644 1.371 15.059 2.1192 -1.3434 0.1210 + 6739TIP3 H274841 0.576 1.243 15.014 -0.8257 0.4349 -0.7960 + 6740TIP3 OH274842 4.512 6.211 7.642 -0.3088 -0.0612 0.1390 + 6740TIP3 H174843 4.521 6.198 7.736 -1.8455 1.0613 0.4859 + 6740TIP3 H274844 4.431 6.262 7.633 -0.5127 -0.6628 -1.8249 + 6741TIP3 OH274845 1.104 8.937 9.343 0.1138 0.1190 0.1302 + 6741TIP3 H174846 1.177 8.934 9.281 -0.4180 1.6659 -0.6193 + 6741TIP3 H274847 1.139 8.898 9.424 1.1344 -0.9799 -0.8005 + 6742TIP3 OH274848 11.319 3.298 12.247 0.2755 -0.2160 0.1168 + 6742TIP3 H174849 11.343 3.388 12.265 -0.8323 0.1390 -0.1213 + 6742TIP3 H274850 11.358 3.279 12.161 1.1499 -0.2279 0.5024 + 6743TIP3 OH274851 1.306 1.395 7.279 0.2507 -0.3177 0.2113 + 6743TIP3 H174852 1.225 1.401 7.228 -0.4845 3.2914 1.4676 + 6743TIP3 H274853 1.277 1.386 7.370 1.3823 -1.8126 0.4435 + 6744TIP3 OH274854 6.887 0.081 14.544 -0.0943 0.3259 0.1287 + 6744TIP3 H174855 6.838 0.161 14.527 -2.3588 -0.9555 0.2701 + 6744TIP3 H274856 6.860 0.055 14.632 1.5740 0.0215 0.5922 + 6745TIP3 OH274857 9.453 3.206 8.566 0.7226 0.2459 0.1226 + 6745TIP3 H174858 9.360 3.209 8.545 0.7842 -0.1633 -0.2319 + 6745TIP3 H274859 9.493 3.161 8.491 1.0721 -0.4370 0.7058 + 6746TIP3 OH274860 6.446 9.089 9.725 0.2681 0.0896 0.9738 + 6746TIP3 H174861 6.431 8.994 9.723 0.2210 0.1073 0.3823 + 6746TIP3 H274862 6.376 9.122 9.782 -0.6196 -0.0786 0.0122 + 6747TIP3 OH274863 7.741 3.946 12.855 -0.2071 0.7011 -0.6995 + 6747TIP3 H174864 7.813 4.009 12.859 1.8175 -1.5177 0.3259 + 6747TIP3 H274865 7.772 3.877 12.797 -0.5489 -1.3200 1.3574 + 6748TIP3 OH274866 6.977 0.042 14.007 0.0419 0.2174 -0.3759 + 6748TIP3 H174867 7.065 0.070 13.985 0.1104 1.2030 0.9649 + 6748TIP3 H274868 6.949 -0.012 13.934 1.9322 -0.5301 -0.5868 + 6749TIP3 OH274869 4.489 1.226 9.081 -0.5486 0.0375 -0.4011 + 6749TIP3 H174870 4.561 1.200 9.137 -1.1155 -0.8625 -0.0584 + 6749TIP3 H274871 4.425 1.265 9.140 -0.1325 1.3493 -0.7783 + 6750TIP3 OH274872 2.495 0.139 11.859 0.0392 -0.0843 -0.2043 + 6750TIP3 H174873 2.427 0.150 11.926 -1.1302 -0.8618 -1.2243 + 6750TIP3 H274874 2.495 0.222 11.811 -0.1065 -0.0317 -0.1163 + 6751TIP3 OH274875 8.776 8.120 8.891 0.0758 0.3855 -0.3747 + 6751TIP3 H174876 8.721 8.187 8.849 -1.0453 0.7808 1.6133 + 6751TIP3 H274877 8.715 8.051 8.916 0.9611 -0.5700 -0.7620 + 6752TIP3 OH274878 8.235 11.386 15.066 0.2979 0.4573 -0.4616 + 6752TIP3 H174879 8.331 11.383 15.065 0.2914 0.0136 -1.6947 + 6752TIP3 H274880 8.213 11.473 15.033 0.2700 0.2724 -0.9297 + 6753TIP3 OH274881 9.360 3.603 15.172 -0.3352 0.1929 0.1776 + 6753TIP3 H174882 9.276 3.558 15.179 -0.9974 1.5430 1.7041 + 6753TIP3 H274883 9.338 3.689 15.136 0.5318 0.2144 -0.3233 + 6754TIP3 OH274884 10.731 9.897 13.532 0.3167 -0.2314 0.5369 + 6754TIP3 H174885 10.776 9.817 13.558 -0.0610 -0.6801 -0.1542 + 6754TIP3 H274886 10.646 9.867 13.498 1.2376 0.1458 -2.4191 + 6755TIP3 OH274887 3.671 4.922 8.940 -0.5715 -0.1607 -0.3314 + 6755TIP3 H174888 3.578 4.901 8.935 -0.6556 0.3289 -1.0177 + 6755TIP3 H274889 3.676 4.992 9.005 -0.2991 -2.1336 1.8901 + 6756TIP3 OH274890 8.819 10.552 9.666 -0.4266 -0.1561 -0.0543 + 6756TIP3 H174891 8.822 10.644 9.638 0.4502 0.3086 1.4441 + 6756TIP3 H274892 8.810 10.557 9.761 -0.6954 -1.6380 0.0123 + 6757TIP3 OH274893 3.268 10.616 9.639 0.4615 0.2238 0.0622 + 6757TIP3 H174894 3.207 10.561 9.590 1.6007 -0.5828 -0.5072 + 6757TIP3 H274895 3.231 10.620 9.727 0.2304 -1.2815 0.0549 + 6758TIP3 OH274896 4.681 3.082 14.591 -0.2162 -0.3418 -0.0079 + 6758TIP3 H174897 4.615 3.099 14.658 0.4289 0.3097 0.4890 + 6758TIP3 H274898 4.737 3.015 14.630 -0.7697 -1.1325 -0.5613 + 6759TIP3 OH274899 6.427 5.379 14.235 -0.0933 -0.0050 0.8543 + 6759TIP3 H174900 6.400 5.471 14.237 0.9491 0.3310 0.2549 + 6759TIP3 H274901 6.508 5.379 14.184 -1.2234 -1.5597 -1.0622 + 6760TIP3 OH274902 1.883 11.133 9.596 1.0621 0.3290 -0.4053 + 6760TIP3 H174903 1.862 11.080 9.673 -0.6308 0.2370 -0.8868 + 6760TIP3 H274904 1.976 11.116 9.580 0.8686 -1.5207 0.2078 + 6761TIP3 OH274905 2.655 9.552 7.437 0.6202 -0.2327 0.2414 + 6761TIP3 H174906 2.560 9.552 7.427 0.8519 -1.6407 -2.7874 + 6761TIP3 H274907 2.679 9.460 7.436 2.0947 0.1381 0.0562 + 6762TIP3 OH274908 0.061 3.647 14.192 0.1188 -0.1108 -0.8037 + 6762TIP3 H174909 0.099 3.566 14.226 -0.6919 -0.3196 -0.3738 + 6762TIP3 H274910 0.036 3.696 14.270 0.3211 0.4197 -1.0678 + 6763TIP3 OH274911 7.408 11.086 14.382 -0.9878 -0.3301 -0.2630 + 6763TIP3 H174912 7.390 10.993 14.372 -0.5705 -0.4270 -0.1502 + 6763TIP3 H274913 7.396 11.103 14.475 -4.1609 0.4185 -0.7169 + 6764TIP3 OH274914 9.239 5.765 10.589 0.5544 -0.1266 -0.0643 + 6764TIP3 H174915 9.242 5.768 10.493 -1.3041 -1.4402 -0.2210 + 6764TIP3 H274916 9.262 5.853 10.617 0.9852 0.3245 -1.7172 + 6765TIP3 OH274917 5.588 11.420 13.733 -0.1721 0.0844 -0.4744 + 6765TIP3 H174918 5.611 11.460 13.816 0.7294 -0.5635 -0.3948 + 6765TIP3 H274919 5.501 11.454 13.713 -0.6750 -0.2300 1.0408 + 6766TIP3 OH274920 5.074 2.905 13.460 -0.3799 -0.5467 -0.3547 + 6766TIP3 H174921 5.170 2.904 13.456 -0.3682 1.1365 -1.3261 + 6766TIP3 H274922 5.054 2.922 13.553 0.2571 -0.5937 -0.2052 + 6767TIP3 OH274923 11.561 2.655 10.422 0.2102 -0.3941 0.0352 + 6767TIP3 H174924 11.567 2.564 10.452 0.3258 -0.3056 0.2816 + 6767TIP3 H274925 11.572 2.650 10.327 -0.1783 -0.6788 0.0041 + 6768TIP3 OH274926 9.920 3.674 9.199 -0.0146 -0.3898 -0.3307 + 6768TIP3 H174927 10.007 3.682 9.238 -0.0857 -1.3878 0.0493 + 6768TIP3 H274928 9.864 3.725 9.257 0.0536 -1.0392 0.3169 + 6769TIP3 OH274929 2.977 2.565 9.858 -0.1130 -0.2674 0.1143 + 6769TIP3 H174930 2.905 2.599 9.804 -0.8156 -1.4050 0.3171 + 6769TIP3 H274931 3.054 2.615 9.829 -0.6992 -0.0462 -1.1271 + 6770TIP3 OH274932 9.147 3.172 14.125 -0.1908 0.0814 -0.0967 + 6770TIP3 H174933 9.222 3.124 14.091 -0.8023 -1.2598 0.3725 + 6770TIP3 H274934 9.168 3.189 14.217 -0.9615 -1.4287 0.3922 + 6771TIP3 OH274935 7.620 8.979 10.795 0.3201 -0.1587 -0.8495 + 6771TIP3 H174936 7.547 9.028 10.832 -0.2524 -0.4985 -1.4968 + 6771TIP3 H274937 7.657 9.037 10.728 0.9668 0.2126 -0.1772 + 6772TIP3 OH274938 1.162 4.057 12.794 0.0673 0.1749 -0.8156 + 6772TIP3 H174939 1.098 3.988 12.779 0.2377 0.2018 -1.7310 + 6772TIP3 H274940 1.244 4.022 12.759 -0.0576 1.2013 -2.2257 + 6773TIP3 OH274941 4.832 2.468 9.207 -0.3266 0.4943 -0.0394 + 6773TIP3 H174942 4.926 2.484 9.217 -0.1093 0.3733 -1.6518 + 6773TIP3 H274943 4.792 2.555 9.209 -0.0717 0.6192 -0.3740 + 6774TIP3 OH274944 9.484 2.690 10.545 -0.9625 0.2735 -0.4584 + 6774TIP3 H174945 9.530 2.711 10.627 0.0252 1.0601 -1.1973 + 6774TIP3 H274946 9.484 2.594 10.542 -0.0847 0.2465 -0.0372 + 6775TIP3 OH274947 0.269 1.535 7.734 0.2937 -0.3608 0.4416 + 6775TIP3 H174948 0.252 1.455 7.683 -1.1719 0.6205 -0.6897 + 6775TIP3 H274949 0.340 1.578 7.686 0.1250 -0.3071 0.2354 + 6776TIP3 OH274950 10.763 2.081 10.507 0.2704 -0.0402 0.0487 + 6776TIP3 H174951 10.728 2.169 10.496 -0.9901 -0.5065 0.1386 + 6776TIP3 H274952 10.727 2.032 10.433 2.8751 0.0502 -1.3596 + 6777TIP3 OH274953 2.657 8.205 7.607 0.3892 0.4351 0.0837 + 6777TIP3 H174954 2.696 8.292 7.617 -0.0073 0.7811 -1.2066 + 6777TIP3 H274955 2.726 8.145 7.635 1.0659 1.1272 -0.0630 + 6778TIP3 OH274956 9.838 0.782 9.755 -0.0370 -0.0947 0.2259 + 6778TIP3 H174957 9.926 0.785 9.717 0.6416 -0.1262 1.7238 + 6778TIP3 H274958 9.852 0.791 9.849 -1.7635 1.7474 0.3844 + 6779TIP3 OH274959 10.786 1.455 13.364 -0.4461 -0.4531 -0.2490 + 6779TIP3 H174960 10.809 1.521 13.430 -1.2623 -0.4991 0.1024 + 6779TIP3 H274961 10.741 1.505 13.296 0.2334 -0.4336 -0.6936 + 6780TIP3 OH274962 3.162 2.187 10.672 -0.0566 -0.0102 -0.3589 + 6780TIP3 H174963 3.146 2.209 10.580 -0.8531 0.2293 -0.1731 + 6780TIP3 H274964 3.161 2.092 10.674 -2.8671 -0.0648 -0.1716 + 6781TIP3 OH274965 5.614 11.461 9.752 0.5732 -0.1247 -0.1804 + 6781TIP3 H174966 5.698 11.484 9.712 -0.4796 3.8948 -0.5015 + 6781TIP3 H274967 5.614 11.507 9.835 -1.1027 -0.5380 0.0744 + 6782TIP3 OH274968 8.200 0.101 9.931 0.8687 0.2181 0.3623 + 6782TIP3 H174969 8.151 0.182 9.915 -0.9628 -0.3009 2.6531 + 6782TIP3 H274970 8.292 0.125 9.919 0.2169 1.6727 -2.4811 + 6783TIP3 OH274971 0.584 8.812 13.555 -0.1380 0.0916 -0.7454 + 6783TIP3 H174972 0.665 8.788 13.600 -1.5124 0.8359 2.4916 + 6783TIP3 H274973 0.514 8.779 13.613 -2.0940 2.8100 -1.3313 + 6784TIP3 OH274974 5.383 1.996 7.364 -0.8061 -0.2792 -0.1463 + 6784TIP3 H174975 5.327 1.923 7.390 -0.6558 -0.5592 -0.5941 + 6784TIP3 H274976 5.463 1.984 7.415 -0.3078 -1.1217 -1.0878 + 6785TIP3 OH274977 8.964 5.797 11.471 -0.2542 0.0273 -0.2899 + 6785TIP3 H174978 9.038 5.737 11.465 0.3717 0.8179 -0.6739 + 6785TIP3 H274979 8.898 5.760 11.412 0.2631 -0.1005 -0.7996 + 6786TIP3 OH274980 1.623 1.024 13.439 0.1099 -0.0716 -0.0607 + 6786TIP3 H174981 1.627 1.113 13.476 -3.2294 -0.3196 1.3111 + 6786TIP3 H274982 1.675 0.971 13.500 -0.1796 0.5393 0.7451 + 6787TIP3 OH274983 10.108 9.765 10.908 -0.0564 -0.2136 0.4478 + 6787TIP3 H174984 10.047 9.692 10.898 -1.2680 0.4913 2.2160 + 6787TIP3 H274985 10.191 9.723 10.933 -0.9700 -0.9824 2.3818 + 6788TIP3 OH274986 11.271 1.970 8.783 -0.0800 1.2281 0.1585 + 6788TIP3 H174987 11.323 1.895 8.812 0.6325 1.3794 -0.6767 + 6788TIP3 H274988 11.216 1.935 8.713 -0.6431 1.2187 0.5966 + 6789TIP3 OH274989 4.253 10.991 11.758 0.1940 0.6124 0.1030 + 6789TIP3 H174990 4.178 10.940 11.728 0.4915 -0.1960 0.7011 + 6789TIP3 H274991 4.317 10.982 11.688 1.1727 -1.8881 1.1652 + 6790TIP3 OH274992 1.449 7.422 12.996 0.1419 -0.2369 -0.1693 + 6790TIP3 H174993 1.535 7.437 13.035 0.2972 -2.2256 0.3619 + 6790TIP3 H274994 1.389 7.419 13.071 0.2047 -2.4857 -0.1342 + 6791TIP3 OH274995 10.037 3.220 8.553 0.3371 -0.3432 -0.0474 + 6791TIP3 H174996 10.094 3.273 8.609 0.1052 0.3380 -0.4373 + 6791TIP3 H274997 10.039 3.265 8.469 0.0483 -0.9061 -0.3562 + 6792TIP3 OH274998 2.086 9.640 9.094 -0.1354 -0.3324 0.0715 + 6792TIP3 H174999 2.111 9.712 9.036 0.9767 -1.5247 -0.9941 + 6792TIP3 H275000 2.112 9.561 9.046 -2.5079 -1.5323 0.6092 + 6793TIP3 OH275001 7.249 2.162 12.485 -0.0305 -0.1969 0.3255 + 6793TIP3 H175002 7.191 2.086 12.485 -1.1363 0.6181 -0.4002 + 6793TIP3 H275003 7.269 2.176 12.392 1.6892 -0.6988 0.5801 + 6794TIP3 OH275004 3.891 5.636 10.348 0.1866 0.4191 -0.3253 + 6794TIP3 H175005 3.981 5.613 10.371 0.0509 -1.1247 -1.1852 + 6794TIP3 H275006 3.856 5.680 10.426 1.4733 0.4304 0.2579 + 6795TIP3 OH275007 7.344 4.618 9.142 0.2983 0.7101 -0.0368 + 6795TIP3 H175008 7.347 4.567 9.223 -1.7288 2.7851 1.4585 + 6795TIP3 H275009 7.436 4.631 9.118 0.8904 -1.5053 0.8609 + 6796TIP3 OH275010 5.592 9.102 11.725 0.1117 0.2880 -0.5001 + 6796TIP3 H175011 5.612 9.174 11.666 -0.2252 -0.3491 -1.4206 + 6796TIP3 H275012 5.652 9.113 11.798 -0.1657 1.6804 -0.4668 + 6797TIP3 OH275013 9.492 3.619 14.033 -0.2614 -0.4497 0.0338 + 6797TIP3 H175014 9.502 3.561 13.957 -2.3103 -2.0186 0.8828 + 6797TIP3 H275015 9.512 3.563 14.108 -1.1992 0.2558 0.8223 + 6798TIP3 OH275016 7.956 10.343 8.257 -0.3425 0.3005 -0.8162 + 6798TIP3 H175017 7.909 10.285 8.317 0.9872 0.4029 0.3832 + 6798TIP3 H275018 7.963 10.293 8.176 -0.4682 -0.6316 -0.2641 + 6799TIP3 OH275019 3.156 0.795 8.209 0.1153 0.4314 0.2808 + 6799TIP3 H175020 3.100 0.791 8.287 0.6263 -1.0230 0.6008 + 6799TIP3 H275021 3.232 0.742 8.231 0.2607 -0.0360 -1.2078 + 6800TIP3 OH275022 9.978 4.988 10.834 0.0985 -0.4350 0.4350 + 6800TIP3 H175023 9.972 4.920 10.901 0.7526 -0.8263 0.1100 + 6800TIP3 H275024 10.036 4.950 10.767 1.4492 0.8848 0.8097 + 6801TIP3 OH275025 11.280 7.091 15.037 -0.2182 -0.1285 -0.1093 + 6801TIP3 H175026 11.232 7.032 15.094 -1.0484 1.3784 0.8194 + 6801TIP3 H275027 11.371 7.083 15.066 -0.6086 0.5145 1.3662 + 6802TIP3 OH275028 1.734 9.381 10.968 0.6733 -0.1939 -0.2288 + 6802TIP3 H175029 1.726 9.300 10.918 -1.0254 -0.1051 -0.1407 + 6802TIP3 H275030 1.648 9.395 11.007 0.3273 2.6111 -1.7117 + 6803TIP3 OH275031 11.040 4.170 7.171 0.5836 -0.2342 -0.1217 + 6803TIP3 H175032 10.971 4.236 7.166 -0.5305 -1.0611 2.3921 + 6803TIP3 H275033 10.996 4.087 7.153 0.7490 -0.8208 1.8710 + 6804TIP3 OH275034 7.429 6.793 11.381 -0.2359 -0.0575 -0.0687 + 6804TIP3 H175035 7.486 6.846 11.326 0.2676 -0.3318 0.1809 + 6804TIP3 H275036 7.431 6.706 11.342 -0.5929 -0.0374 -0.1358 + 6805TIP3 OH275037 2.777 9.057 8.329 0.1026 -0.1032 -0.2441 + 6805TIP3 H175038 2.801 9.060 8.237 1.0519 1.3142 0.0183 + 6805TIP3 H275039 2.817 9.135 8.367 -0.2700 -0.6556 1.3723 + 6806TIP3 OH275040 0.691 7.489 12.481 0.1428 -0.0566 0.0311 + 6806TIP3 H175041 0.782 7.514 12.466 0.4802 0.1995 2.2281 + 6806TIP3 H275042 0.685 7.400 12.446 1.6757 -0.6481 1.1323 + 6807TIP3 OH275043 3.680 3.661 12.874 -0.2963 -0.1971 -0.3831 + 6807TIP3 H175044 3.594 3.622 12.864 -0.3979 -0.1153 0.1248 + 6807TIP3 H275045 3.702 3.648 12.967 -0.4345 1.1485 -0.1322 + 6808TIP3 OH275046 0.969 0.441 9.614 0.4951 -0.2069 -0.3041 + 6808TIP3 H175047 0.901 0.459 9.549 0.1331 -1.0527 -0.1806 + 6808TIP3 H275048 0.996 0.351 9.597 -0.1173 -0.7001 1.1478 + 6809TIP3 OH275049 2.167 8.714 10.121 0.1312 -0.5851 0.0663 + 6809TIP3 H175050 2.215 8.710 10.038 1.1353 -1.1858 0.6518 + 6809TIP3 H275051 2.218 8.774 10.175 0.2963 -1.3057 0.7298 + 6810TIP3 OH275052 5.489 2.920 10.225 -0.0379 0.2151 0.2716 + 6810TIP3 H175053 5.419 2.860 10.202 1.2171 -1.3072 0.2244 + 6810TIP3 H275054 5.475 2.941 10.318 -0.1785 -0.6256 0.4444 + 6811TIP3 OH275055 7.831 1.468 8.257 0.0386 0.2141 -0.5319 + 6811TIP3 H175056 7.763 1.402 8.268 0.9120 -0.7947 -0.9461 + 6811TIP3 H275057 7.909 1.418 8.235 0.7739 1.3869 -0.6904 + 6812TIP3 OH275058 9.829 7.893 9.950 -0.3409 0.6310 1.2255 + 6812TIP3 H175059 9.868 7.947 9.881 -0.5114 -0.7081 0.0300 + 6812TIP3 H275060 9.747 7.937 9.971 -1.4741 -0.1767 -1.1839 + 6813TIP3 OH275061 6.745 11.087 7.599 -0.0673 0.1394 0.1721 + 6813TIP3 H175062 6.685 11.096 7.525 -1.6210 1.6049 1.5162 + 6813TIP3 H275063 6.820 11.040 7.564 -1.0619 0.1441 -2.1304 + 6814TIP3 OH275064 0.064 8.993 7.519 0.4774 -0.2103 0.2896 + 6814TIP3 H175065 0.060 9.080 7.560 -0.1498 0.6915 -1.5522 + 6814TIP3 H275066 -0.028 8.968 7.509 0.5883 -0.1985 -0.9120 + 6815TIP3 OH275067 11.304 10.643 9.621 1.0801 -0.2883 0.0228 + 6815TIP3 H175068 11.223 10.597 9.598 0.2844 1.1664 -0.2446 + 6815TIP3 H275069 11.324 10.612 9.710 -1.2436 1.1866 1.1845 + 6816TIP3 OH275070 10.183 1.625 8.984 -0.7963 0.5039 0.1179 + 6816TIP3 H175071 10.169 1.536 9.017 0.9703 -0.2541 -1.0384 + 6816TIP3 H275072 10.199 1.677 9.063 -0.4132 -0.4961 0.7255 + 6817TIP3 OH275073 7.173 11.342 8.614 -0.2800 0.2494 0.6669 + 6817TIP3 H175074 7.224 11.407 8.566 -0.3985 -0.6674 -0.7820 + 6817TIP3 H275075 7.237 11.275 8.638 -0.7746 -1.1877 -1.6511 + 6818TIP3 OH275076 4.157 9.900 10.355 0.0726 0.5166 -0.4876 + 6818TIP3 H175077 4.183 9.927 10.443 0.0440 -1.0512 0.0375 + 6818TIP3 H275078 4.198 9.814 10.343 1.1638 1.2626 -2.5373 + 6819TIP3 OH275079 8.241 11.062 9.839 0.1030 0.2373 0.2182 + 6819TIP3 H175080 8.169 11.016 9.795 0.6836 -2.1376 1.5946 + 6819TIP3 H275081 8.321 11.022 9.804 0.6942 0.9293 0.7265 + 6820TIP3 OH275082 9.505 3.182 10.088 -0.3726 -0.1437 -0.2734 + 6820TIP3 H175083 9.455 3.257 10.055 -0.2661 -0.0203 -0.1574 + 6820TIP3 H275084 9.466 3.106 10.044 1.4614 0.2197 -2.7337 + 6821TIP3 OH275085 3.160 9.189 12.442 0.1478 0.0440 -0.4611 + 6821TIP3 H175086 3.158 9.283 12.454 -0.7189 -0.0546 0.3428 + 6821TIP3 H275087 3.084 9.171 12.386 -0.3577 -0.2685 0.3007 + 6822TIP3 OH275088 8.048 6.525 8.663 -0.1784 0.1669 0.0412 + 6822TIP3 H175089 8.104 6.536 8.586 0.4209 -0.8611 0.3128 + 6822TIP3 H275090 8.091 6.457 8.715 -2.3106 -1.5946 -0.3411 + 6823TIP3 OH275091 3.873 11.357 13.996 0.2090 0.1716 -0.3986 + 6823TIP3 H175092 3.849 11.362 13.904 -1.0466 -0.7038 -0.1401 + 6823TIP3 H275093 3.942 11.291 14.000 -0.8722 -0.9969 -0.5239 + 6824TIP3 OH275094 2.391 3.360 11.358 0.0996 0.6336 -0.2661 + 6824TIP3 H175095 2.398 3.454 11.379 0.2650 0.7167 -0.6743 + 6824TIP3 H275096 2.432 3.352 11.272 -0.7142 0.3305 -0.6363 + 6825TIP3 OH275097 0.944 9.623 13.150 0.2532 -0.4315 0.1002 + 6825TIP3 H175098 0.969 9.715 13.146 -1.9433 0.2427 0.3770 + 6825TIP3 H275099 0.961 9.597 13.241 1.5369 -0.5315 -0.1548 + 6826TIP3 OH275100 3.343 11.292 10.051 0.1132 0.0151 1.0444 + 6826TIP3 H175101 3.334 11.222 10.115 -0.9782 0.1016 0.9999 + 6826TIP3 H275102 3.261 11.341 10.056 0.0111 0.0510 -0.3708 + 6827TIP3 OH275103 10.120 7.429 12.943 0.3375 0.3016 -0.3474 + 6827TIP3 H175104 10.179 7.354 12.936 -0.2213 -0.0201 -1.9920 + 6827TIP3 H275105 10.153 7.478 13.018 0.6247 -1.6637 0.8964 + 6828TIP3 OH275106 2.414 10.620 7.386 0.3211 -0.4643 -0.4198 + 6828TIP3 H175107 2.416 10.713 7.363 0.7423 -0.2813 0.3234 + 6828TIP3 H275108 2.422 10.575 7.302 -0.0462 0.1676 -0.7998 + 6829TIP3 OH275109 11.386 7.033 8.322 0.4429 0.2638 -0.1350 + 6829TIP3 H175110 11.303 7.073 8.351 0.0414 1.0933 -2.2215 + 6829TIP3 H275111 11.450 7.103 8.333 0.5407 0.1615 -0.0610 + 6830TIP3 OH275112 6.814 3.657 13.874 0.0613 -0.0374 0.1265 + 6830TIP3 H175113 6.789 3.607 13.796 -0.0722 -1.4948 1.0634 + 6830TIP3 H275114 6.900 3.622 13.899 -0.2587 -0.1863 1.0807 + 6831TIP3 OH275115 10.097 8.293 9.832 0.1490 0.3882 -0.0993 + 6831TIP3 H175116 10.150 8.319 9.757 0.8847 -1.1600 -0.1480 + 6831TIP3 H275117 10.156 8.300 9.907 0.5901 -1.6530 -0.1963 + 6832TIP3 OH275118 10.559 9.424 14.859 0.5840 -0.1722 -0.6923 + 6832TIP3 H175119 10.646 9.452 14.888 -0.0874 0.4623 0.8398 + 6832TIP3 H275120 10.507 9.504 14.859 -0.4921 -0.8308 0.3988 + 6833TIP3 OH275121 4.306 0.612 8.491 0.0015 -0.3222 0.5077 + 6833TIP3 H175122 4.237 0.583 8.551 0.1465 -0.3010 0.6813 + 6833TIP3 H275123 4.386 0.609 8.542 -0.0423 0.8573 0.6834 + 6834TIP3 OH275124 3.238 10.769 7.945 -0.1829 -0.8891 0.0382 + 6834TIP3 H175125 3.175 10.736 7.882 0.4087 -0.4824 -0.7873 + 6834TIP3 H275126 3.320 10.724 7.924 0.0033 -0.8148 0.5704 + 6835TIP3 OH275127 7.549 6.802 9.257 0.2314 -0.1778 0.7524 + 6835TIP3 H175128 7.635 6.777 9.291 1.6530 3.3324 0.2212 + 6835TIP3 H275129 7.491 6.797 9.333 1.3237 -0.8554 1.5759 + 6836TIP3 OH275130 3.228 2.616 10.680 -0.0555 -0.0160 -0.6797 + 6836TIP3 H175131 3.212 2.655 10.766 0.3072 2.4347 -1.6462 + 6836TIP3 H275132 3.316 2.645 10.656 1.0076 -2.9705 -0.7535 + 6837TIP3 OH275133 2.054 6.096 12.895 0.3001 -0.6538 -0.3178 + 6837TIP3 H175134 2.052 6.192 12.899 -1.0432 -0.5878 -1.8605 + 6837TIP3 H275135 2.147 6.075 12.889 0.6149 0.5413 -0.0254 + 6838TIP3 OH275136 6.225 2.278 9.668 -0.3507 0.2050 0.1728 + 6838TIP3 H175137 6.162 2.244 9.731 -0.4826 -1.7578 -0.9236 + 6838TIP3 H275138 6.304 2.225 9.682 0.1415 0.7973 -0.2691 + 6839TIP3 OH275139 1.788 11.027 10.994 -0.1910 -0.4467 0.2227 + 6839TIP3 H175140 1.743 10.964 11.051 -0.3723 -0.4547 0.0689 + 6839TIP3 H275141 1.881 11.007 11.006 -0.2642 -1.0299 -0.1610 + 6840TIP3 OH275142 4.455 7.322 13.493 0.1200 -0.0198 0.6287 + 6840TIP3 H175143 4.399 7.325 13.571 -0.0659 -0.1143 0.4997 + 6840TIP3 H275144 4.471 7.414 13.471 -2.8564 0.1453 -1.3803 + 6841TIP3 OH275145 2.670 2.322 11.872 -0.4998 0.1523 -0.3157 + 6841TIP3 H175146 2.754 2.335 11.916 -0.7734 -0.8138 0.5528 + 6841TIP3 H275147 2.624 2.405 11.881 -0.7160 -0.1219 1.6793 + 6842TIP3 OH275148 1.237 2.791 8.325 0.0493 0.0106 -1.2074 + 6842TIP3 H175149 1.267 2.785 8.416 -0.7783 1.9180 -0.7499 + 6842TIP3 H275150 1.184 2.712 8.312 1.0679 -0.8294 -0.4001 + 6843TIP3 OH275151 7.906 11.285 8.308 -0.3054 0.1690 -0.0777 + 6843TIP3 H175152 7.953 11.284 8.224 -1.3965 1.1045 -0.7422 + 6843TIP3 H275153 7.928 11.202 8.349 1.9592 0.5785 -0.3158 + 6844TIP3 OH275154 5.549 1.821 14.851 -0.5950 -0.4336 0.4316 + 6844TIP3 H175155 5.640 1.809 14.881 -0.2808 1.9157 0.5995 + 6844TIP3 H275156 5.511 1.881 14.915 -1.8991 -0.4167 -0.3402 + 6845TIP3 OH275157 8.992 7.919 9.772 0.2942 -0.0584 0.2049 + 6845TIP3 H175158 9.022 7.987 9.711 1.1727 2.0740 2.8154 + 6845TIP3 H275159 9.045 7.842 9.750 0.4775 0.5770 -1.7563 + 6846TIP3 OH275160 6.461 9.456 10.648 0.3152 -0.3140 0.2401 + 6846TIP3 H175161 6.531 9.418 10.596 -0.4666 -0.0879 -1.0248 + 6846TIP3 H275162 6.474 9.420 10.736 1.9646 -0.2978 0.0211 + 6847TIP3 OH275163 1.558 10.725 11.409 -0.1317 -0.0377 0.0598 + 6847TIP3 H175164 1.474 10.679 11.407 0.0633 -0.3805 -0.5495 + 6847TIP3 H275165 1.592 10.707 11.497 -0.8951 0.4844 0.4737 + 6848TIP3 OH275166 0.382 2.043 10.533 -0.5592 0.1706 0.0384 + 6848TIP3 H175167 0.298 2.012 10.565 -0.7689 -0.1201 -0.7595 + 6848TIP3 H275168 0.446 2.012 10.597 -0.6957 -2.3851 -0.9620 + 6849TIP3 OH275169 7.990 3.431 11.127 -0.1218 0.6977 -0.1565 + 6849TIP3 H175170 7.910 3.438 11.074 -0.9363 0.1790 0.9543 + 6849TIP3 H275171 8.004 3.337 11.137 -0.0828 0.7829 0.6681 + 6850TIP3 OH275172 8.483 10.034 12.347 0.1394 0.3031 0.1940 + 6850TIP3 H175173 8.545 10.105 12.365 -0.3068 0.7137 0.1304 + 6850TIP3 H275174 8.495 9.973 12.419 0.2480 0.6336 0.4605 + 6851TIP3 OH275175 1.369 11.538 13.930 1.0478 -0.4362 -0.3452 + 6851TIP3 H175176 1.283 11.497 13.936 0.4030 0.8905 -0.3927 + 6851TIP3 H275177 1.422 11.473 13.883 0.2251 -1.4775 0.1273 + 6852TIP3 OH275178 8.925 6.958 12.192 0.0091 0.3811 0.0044 + 6852TIP3 H175179 9.002 6.935 12.243 -1.2115 -0.9399 1.3491 + 6852TIP3 H275180 8.931 6.902 12.114 -0.2158 -0.6602 0.7151 + 6853TIP3 OH275181 0.999 7.305 7.656 0.6845 0.2519 -0.8089 + 6853TIP3 H175182 1.073 7.277 7.710 -1.4500 -0.5491 1.8836 + 6853TIP3 H275183 0.962 7.223 7.621 -0.4104 0.3913 -0.0275 + 6854TIP3 OH275184 5.874 0.139 11.779 -0.2070 -0.0349 0.0124 + 6854TIP3 H175185 5.956 0.156 11.732 -0.5906 -1.5017 -1.2676 + 6854TIP3 H275186 5.806 0.168 11.720 -0.6907 -1.6428 -0.2741 + 6855TIP3 OH275187 3.720 2.912 9.229 0.4003 0.0169 -0.3352 + 6855TIP3 H175188 3.716 2.881 9.320 0.2863 2.2507 0.4896 + 6855TIP3 H275189 3.762 2.841 9.181 0.5330 -1.1933 1.4715 + 6856TIP3 OH275190 9.800 8.836 10.606 0.5075 0.0453 -0.1106 + 6856TIP3 H175191 9.882 8.791 10.584 -0.3701 -1.8569 0.2614 + 6856TIP3 H275192 9.803 8.844 10.702 1.4257 2.4500 -0.2760 + 6857TIP3 OH275193 4.835 2.896 14.704 0.8274 0.0742 0.0487 + 6857TIP3 H175194 4.852 2.803 14.723 0.0791 -0.4089 -1.5072 + 6857TIP3 H275195 4.920 2.938 14.713 0.8232 -0.2797 3.0915 + 6858TIP3 OH275196 6.492 6.489 11.967 -0.4874 -0.3874 0.3096 + 6858TIP3 H175197 6.517 6.456 12.053 1.0054 0.5166 0.2537 + 6858TIP3 H275198 6.574 6.520 11.928 -1.4195 0.9811 -0.6653 + 6859TIP3 OH275199 4.101 5.702 12.153 -0.6876 0.0362 0.1554 + 6859TIP3 H175200 4.013 5.713 12.116 -0.1611 -0.6637 -1.3931 + 6859TIP3 H275201 4.134 5.791 12.165 -1.9644 0.3491 1.7560 + 6860TIP3 OH275202 1.842 2.985 9.317 0.0396 -0.0002 -0.0373 + 6860TIP3 H175203 1.934 2.968 9.297 0.1313 1.0193 -0.5132 + 6860TIP3 H275204 1.843 3.064 9.371 -0.4887 -0.5921 0.8796 + 6861TIP3 OH275205 1.488 9.853 9.976 0.3111 0.4179 -0.1211 + 6861TIP3 H175206 1.396 9.849 10.004 -0.2829 -1.2619 -2.0302 + 6861TIP3 H275207 1.536 9.881 10.054 -1.5153 -1.1288 1.6853 + 6862TIP3 OH275208 11.251 2.109 13.964 -0.5055 0.4832 0.1764 + 6862TIP3 H175209 11.203 2.191 13.977 0.8298 1.1336 1.2536 + 6862TIP3 H275210 11.312 2.129 13.892 -1.2737 -0.0821 -0.6427 + 6863TIP3 OH275211 0.324 6.603 10.136 0.5135 0.1592 0.3792 + 6863TIP3 H175212 0.263 6.611 10.064 0.5261 1.0660 0.4524 + 6863TIP3 H275213 0.373 6.685 10.135 1.6888 -0.5162 0.3590 + 6864TIP3 OH275214 10.501 7.485 12.346 -0.1975 -0.4860 0.3340 + 6864TIP3 H175215 10.441 7.410 12.348 0.2806 -0.8760 0.1754 + 6864TIP3 H275216 10.457 7.551 12.400 0.0821 -1.4184 1.7784 + 6865TIP3 OH275217 1.527 9.151 7.835 0.3760 0.0341 0.0851 + 6865TIP3 H175218 1.582 9.074 7.822 1.4905 0.7857 0.2251 + 6865TIP3 H275219 1.513 9.185 7.746 -0.0407 -0.2578 0.0319 + 6866TIP3 OH275220 9.727 9.323 9.170 0.1777 0.2605 0.3331 + 6866TIP3 H175221 9.663 9.333 9.099 1.9895 1.9257 -1.1870 + 6866TIP3 H275222 9.703 9.391 9.233 -0.3786 -0.0443 0.4564 + 6867TIP3 OH275223 3.821 3.040 11.341 0.1524 -0.3890 -0.1170 + 6867TIP3 H175224 3.886 3.110 11.344 -0.9840 0.6918 0.0997 + 6867TIP3 H275225 3.785 3.035 11.430 0.7354 -1.7766 0.0691 + 6868TIP3 OH275226 5.071 5.738 9.186 -0.1372 0.2993 -0.0318 + 6868TIP3 H175227 5.115 5.708 9.266 0.4195 1.3211 0.0624 + 6868TIP3 H275228 5.053 5.830 9.202 0.0803 0.5475 -1.1397 + 6869TIP3 OH275229 5.151 6.068 9.273 0.1088 0.1121 0.2790 + 6869TIP3 H175230 5.200 6.050 9.193 -1.2444 -0.4493 -0.4623 + 6869TIP3 H275231 5.214 6.111 9.331 1.2974 -0.0690 -0.8325 + 6870TIP3 OH275232 10.675 6.735 9.474 -0.0885 -0.2790 0.5991 + 6870TIP3 H175233 10.714 6.786 9.404 -0.3221 -1.1910 -0.2181 + 6870TIP3 H275234 10.736 6.662 9.487 0.7892 0.7187 2.4752 + 6871TIP3 OH275235 10.902 10.982 10.267 -0.0124 -0.3317 0.1648 + 6871TIP3 H175236 10.948 11.016 10.190 0.5696 0.5092 0.8644 + 6871TIP3 H275237 10.967 10.986 10.337 -0.4243 -1.4260 0.6332 + 6872TIP3 OH275238 6.532 9.696 6.629 -0.0356 -0.5503 0.0823 + 6872TIP3 H175239 6.468 9.677 6.698 0.4184 1.2281 1.0460 + 6872TIP3 H275240 6.479 9.707 6.550 -0.7999 -0.2918 0.6178 + 6873TIP3 OH275241 10.184 9.822 12.035 -0.2584 -0.5654 -0.0194 + 6873TIP3 H175242 10.112 9.884 12.016 0.7317 -0.1465 -2.9261 + 6873TIP3 H275243 10.263 9.873 12.020 0.5983 -1.8895 -0.1059 + 6874TIP3 OH275244 3.575 2.643 13.239 0.4543 -0.5436 -0.2831 + 6874TIP3 H175245 3.570 2.606 13.327 -1.6460 0.9067 0.3139 + 6874TIP3 H275246 3.555 2.570 13.180 -1.8220 -0.8207 0.7268 + 6875TIP3 OH275247 2.008 1.429 13.650 0.0225 -0.2011 0.5120 + 6875TIP3 H175248 1.949 1.367 13.692 -1.5359 0.3621 -0.7246 + 6875TIP3 H275249 2.086 1.378 13.628 -0.6970 -1.3972 0.6549 + 6876TIP3 OH275250 1.081 10.990 10.362 -0.3082 0.2253 0.6093 + 6876TIP3 H175251 1.090 10.909 10.413 -1.4615 0.3718 1.0890 + 6876TIP3 H275252 1.044 10.962 10.279 -1.1531 0.2890 0.9492 + 6877TIP3 OH275253 4.847 6.172 12.215 -0.6970 0.2281 -0.0924 + 6877TIP3 H175254 4.896 6.247 12.182 -1.7391 0.9800 0.0474 + 6877TIP3 H275255 4.802 6.137 12.139 -0.0001 -0.4454 -0.2135 + 6878TIP3 OH275256 2.099 3.686 9.705 0.2785 -0.0806 0.3610 + 6878TIP3 H175257 2.131 3.755 9.646 0.0987 -0.4297 -0.1510 + 6878TIP3 H275258 2.168 3.620 9.704 -0.6540 -1.1252 -1.2306 + 6879TIP3 OH275259 6.154 9.027 13.159 0.3008 0.2526 0.3820 + 6879TIP3 H175260 6.075 8.995 13.203 0.5954 -2.4106 -0.8472 + 6879TIP3 H275261 6.155 8.981 13.075 3.4254 -0.2118 0.5680 + 6880TIP3 OH275262 1.238 10.801 9.190 0.0267 0.1988 0.4222 + 6880TIP3 H175263 1.182 10.842 9.256 -0.4359 1.2046 -0.5746 + 6880TIP3 H275264 1.191 10.813 9.108 1.1506 -0.0001 -0.2681 + 6881TIP3 OH275265 0.743 0.048 13.739 -0.1632 -0.3297 0.1705 + 6881TIP3 H175266 0.812 0.115 13.739 -0.0218 -0.4608 0.9580 + 6881TIP3 H275267 0.785 -0.029 13.701 -0.1530 -0.1371 -0.2077 + 6882TIP3 OH275268 8.251 4.785 8.793 -0.1719 0.3142 -0.2425 + 6882TIP3 H175269 8.185 4.810 8.728 -0.2141 0.2398 -0.2294 + 6882TIP3 H275270 8.241 4.849 8.863 -0.5357 0.0419 -0.0385 + 6883TIP3 OH275271 8.901 1.941 13.535 0.3803 -0.8643 0.2382 + 6883TIP3 H175272 8.859 1.929 13.620 -1.1767 1.2131 -0.1375 + 6883TIP3 H275273 8.949 2.024 13.543 -0.8011 0.0117 -1.2266 + 6884TIP3 OH275274 4.729 2.135 8.726 -0.2427 0.6592 -0.0220 + 6884TIP3 H175275 4.724 2.142 8.821 -0.3224 -0.4418 0.0703 + 6884TIP3 H275276 4.787 2.206 8.700 2.1800 -0.7563 1.1334 + 6885TIP3 OH275277 9.625 0.486 12.054 -0.3360 0.3490 -0.0060 + 6885TIP3 H175278 9.603 0.572 12.089 -0.3021 -0.0373 0.9797 + 6885TIP3 H275279 9.545 0.455 12.012 -0.8241 0.1783 1.0472 + 6886TIP3 OH275280 0.088 2.396 8.302 0.2486 0.0092 -0.2433 + 6886TIP3 H175281 0.140 2.473 8.277 0.0274 0.0728 -0.5110 + 6886TIP3 H275282 0.001 2.431 8.322 -0.0948 -0.2615 -1.1862 + 6887TIP3 OH275283 6.662 1.973 8.617 0.3628 -0.0504 0.0747 + 6887TIP3 H175284 6.746 1.992 8.575 -0.1101 1.2422 -0.3345 + 6887TIP3 H275285 6.599 1.972 8.545 0.0562 -1.2980 0.3438 + 6888TIP3 OH275286 1.673 11.147 10.771 -0.1087 0.1938 -0.5908 + 6888TIP3 H175287 1.693 11.089 10.844 -0.0950 0.4560 -0.3843 + 6888TIP3 H275288 1.758 11.176 10.738 -0.1084 2.0196 0.8614 + 6889TIP3 OH275289 6.463 9.823 8.607 -0.1222 0.2757 -0.8001 + 6889TIP3 H175290 6.427 9.850 8.692 1.6073 -2.5182 0.9714 + 6889TIP3 H275291 6.387 9.824 8.548 -1.7036 0.9279 1.1185 + 6890TIP3 OH275292 8.045 10.770 7.450 0.3127 -0.0226 0.0649 + 6890TIP3 H175293 8.135 10.761 7.419 0.4953 1.5096 0.0632 + 6890TIP3 H275294 7.999 10.813 7.379 -0.5701 -1.2203 -0.1259 + 6891TIP3 OH275295 4.828 2.128 11.208 -0.2409 -0.1049 -0.3339 + 6891TIP3 H175296 4.735 2.152 11.215 0.0920 0.8115 3.0529 + 6891TIP3 H275297 4.872 2.210 11.187 -0.0431 -0.1357 -0.0418 + 6892TIP3 OH275298 5.751 4.579 12.492 -0.1072 0.4284 -0.4297 + 6892TIP3 H175299 5.788 4.652 12.542 -0.4828 -0.5709 1.3869 + 6892TIP3 H275300 5.660 4.605 12.477 -0.4905 -0.0333 1.0052 + 6893TIP3 OH275301 6.023 0.368 9.728 -0.0981 -0.1141 0.3020 + 6893TIP3 H175302 5.993 0.336 9.813 1.6697 0.1818 1.0612 + 6893TIP3 H275303 5.944 0.408 9.689 -1.4863 -2.2104 0.8020 + 6894TIP3 OH275304 9.046 10.862 12.169 0.5813 -0.2230 -0.1900 + 6894TIP3 H175305 9.016 10.788 12.222 -0.7884 0.3230 -0.1624 + 6894TIP3 H275306 9.050 10.827 12.080 0.7684 -0.5528 -0.0566 + 6895TIP3 OH275307 3.481 3.360 12.412 0.8494 0.1691 -0.0708 + 6895TIP3 H175308 3.527 3.276 12.404 0.7648 -0.0202 1.2618 + 6895TIP3 H275309 3.402 3.348 12.360 0.3633 -0.9388 0.8741 + 6896TIP3 OH275310 10.584 3.540 12.221 -0.1776 0.0703 -0.1876 + 6896TIP3 H175311 10.664 3.571 12.262 0.7105 -1.3256 -0.7651 + 6896TIP3 H275312 10.552 3.471 12.279 -0.7086 0.2959 -0.2026 + 6897TIP3 OH275313 1.582 5.287 14.494 -0.0218 -1.0612 0.1508 + 6897TIP3 H175314 1.653 5.334 14.449 -0.5392 -0.6299 -0.2262 + 6897TIP3 H275315 1.627 5.226 14.552 0.6644 -0.4472 0.2822 + 6898TIP3 OH275316 8.238 7.527 11.237 -0.8503 -0.1384 0.6011 + 6898TIP3 H175317 8.246 7.497 11.147 0.3220 1.1315 0.2432 + 6898TIP3 H275318 8.194 7.456 11.283 0.5256 -1.7593 -0.4850 + 6899TIP3 OH275319 1.733 2.981 14.340 -0.1508 0.3680 0.3128 + 6899TIP3 H175320 1.810 3.017 14.384 0.0982 0.7610 -0.4257 + 6899TIP3 H275321 1.692 3.056 14.296 -0.6327 0.0645 0.2320 + 6900TIP3 OH275322 4.285 5.959 9.070 0.0887 -0.0653 0.1408 + 6900TIP3 H175323 4.292 5.886 9.131 -0.6898 0.0208 0.3387 + 6900TIP3 H275324 4.259 5.919 8.987 3.3058 -0.4839 -0.8042 + 6901TIP3 OH275325 2.527 0.297 11.572 0.4352 -0.4986 -0.4209 + 6901TIP3 H175326 2.460 0.228 11.570 1.6003 -1.6998 0.3397 + 6901TIP3 H275327 2.507 0.348 11.651 0.5601 -1.0190 -0.0499 + 6902TIP3 OH275328 5.413 1.788 11.827 0.2876 0.6597 0.1536 + 6902TIP3 H175329 5.406 1.882 11.840 -1.6180 0.8449 -1.7104 + 6902TIP3 H275330 5.323 1.759 11.810 0.8697 -1.4477 0.3185 + 6903TIP3 OH275331 6.198 4.096 14.384 -0.1968 -0.0375 -0.3945 + 6903TIP3 H175332 6.188 4.038 14.308 -1.7040 0.6216 -0.7325 + 6903TIP3 H275333 6.190 4.184 14.348 -1.2791 0.2753 0.5615 + 6904TIP3 OH275334 4.700 10.443 14.872 -0.3332 0.2869 0.1782 + 6904TIP3 H175335 4.778 10.390 14.889 -1.4720 -1.5039 0.0281 + 6904TIP3 H275336 4.692 10.500 14.948 0.5485 -0.2333 0.6690 + 6905TIP3 OH275337 6.670 4.537 12.281 0.3239 0.5166 0.8273 + 6905TIP3 H175338 6.616 4.519 12.358 1.1068 0.7377 1.4380 + 6905TIP3 H275339 6.739 4.596 12.313 1.4029 -0.3963 0.2600 + 6906TIP3 OH275340 4.075 3.389 8.793 -0.0485 -0.2424 0.3486 + 6906TIP3 H175341 4.080 3.378 8.698 -3.6708 0.9596 -0.1062 + 6906TIP3 H275342 4.134 3.462 8.811 0.5526 -0.3550 -0.9718 + 6907TIP3 OH275343 3.019 10.317 10.293 0.0226 -0.1008 -0.0698 + 6907TIP3 H175344 3.050 10.390 10.239 -0.6857 -0.1537 -0.5737 + 6907TIP3 H275345 3.084 10.309 10.363 0.4088 0.6442 -0.3276 + 6908TIP3 OH275346 8.865 8.067 9.467 0.1942 -0.5420 -0.5565 + 6908TIP3 H175347 8.934 8.079 9.401 0.1373 0.4989 -0.4474 + 6908TIP3 H275348 8.854 8.154 9.506 1.2523 -1.3997 1.8528 + 6909TIP3 OH275349 7.471 0.180 8.238 0.6032 -0.0019 0.3099 + 6909TIP3 H175350 7.484 0.261 8.188 -0.3484 0.4455 0.7564 + 6909TIP3 H275351 7.413 0.127 8.184 0.9172 -0.2187 0.1882 + 6910TIP3 OH275352 10.607 9.168 8.970 0.4003 0.1692 -0.1993 + 6910TIP3 H175353 10.652 9.099 9.018 1.1330 1.1611 0.6018 + 6910TIP3 H275354 10.668 9.191 8.899 -0.3730 -0.8097 -1.2173 + 6911TIP3 OH275355 8.811 9.084 15.179 0.5119 0.1034 -0.0530 + 6911TIP3 H175356 8.797 9.101 15.086 0.6121 -1.1393 -0.3138 + 6911TIP3 H275357 8.845 9.167 15.214 -0.3666 0.8581 -0.9239 + 6912TIP3 OH275358 0.449 10.631 12.610 0.3271 0.4371 0.1981 + 6912TIP3 H175359 0.527 10.674 12.575 -0.7705 3.3576 0.9809 + 6912TIP3 H275360 0.455 10.646 12.705 -1.1555 0.7419 0.2625 + 6913TIP3 OH275361 2.218 10.603 7.578 -0.1964 0.3431 -0.1104 + 6913TIP3 H175362 2.243 10.673 7.637 0.5632 -0.4129 0.4876 + 6913TIP3 H275363 2.287 10.602 7.511 -0.4161 0.4123 -0.3432 + 6914TIP3 OH275364 0.396 10.381 8.612 -0.2543 0.2375 -0.2048 + 6914TIP3 H175365 0.400 10.347 8.523 1.3975 -0.1857 -0.0212 + 6914TIP3 H275366 0.325 10.332 8.654 0.6467 -1.4635 -0.5762 + 6915TIP3 OH275367 7.250 10.575 10.683 0.2845 0.0889 0.1413 + 6915TIP3 H175368 7.232 10.575 10.777 -1.5104 -1.3432 -0.1450 + 6915TIP3 H275369 7.273 10.484 10.663 -0.5250 0.1110 -0.9823 + 6916TIP3 OH275370 0.100 6.767 11.741 0.5860 -0.2437 -0.2623 + 6916TIP3 H175371 0.118 6.694 11.682 0.6593 0.3991 -1.0461 + 6916TIP3 H275372 0.170 6.763 11.806 0.0457 -1.4459 0.2735 + 6917TIP3 OH275373 2.970 11.349 7.883 -0.6441 0.5729 0.6118 + 6917TIP3 H175374 3.028 11.425 7.872 -1.0978 0.7253 -1.0559 + 6917TIP3 H275375 2.997 11.289 7.813 -1.3914 -0.0762 0.8732 + 6918TIP3 OH275376 0.375 3.700 9.166 0.0124 0.0824 -0.0155 + 6918TIP3 H175377 0.377 3.630 9.231 1.2482 -0.5585 -0.7152 + 6918TIP3 H275378 0.414 3.775 9.209 2.5873 -0.8571 -0.5418 + 6919TIP3 OH275379 4.971 7.024 11.107 0.3068 -0.0538 0.1771 + 6919TIP3 H175380 4.981 7.000 11.199 1.1116 -0.1716 0.0662 + 6919TIP3 H275381 5.006 6.950 11.058 -1.8710 -0.8416 -0.2949 + 6920TIP3 OH275382 6.831 9.825 13.135 -0.1731 0.0752 0.2005 + 6920TIP3 H175383 6.816 9.732 13.116 -2.0936 0.1289 1.2034 + 6920TIP3 H275384 6.753 9.869 13.100 0.5571 1.2929 0.0368 + 6921TIP3 OH275385 2.991 7.449 8.240 0.1749 0.4769 -0.2513 + 6921TIP3 H175386 2.999 7.542 8.262 1.1897 -0.1092 2.3327 + 6921TIP3 H275387 2.897 7.432 8.243 0.0918 0.9297 2.0625 + 6922TIP3 OH275388 0.873 1.305 10.608 -0.2415 -0.0303 -0.1915 + 6922TIP3 H175389 0.861 1.270 10.520 -1.9864 -1.1477 0.4316 + 6922TIP3 H275390 0.904 1.394 10.595 0.5368 -0.5273 -1.9106 + 6923TIP3 OH275391 6.813 9.878 10.331 0.4960 0.4072 -0.2050 + 6923TIP3 H175392 6.814 9.973 10.324 -0.1649 0.4125 -0.3238 + 6923TIP3 H275393 6.832 9.860 10.423 -3.2674 0.8313 0.8312 + 6924TIP3 OH275394 10.192 3.188 8.301 -0.0526 0.3934 0.2679 + 6924TIP3 H175395 10.203 3.283 8.309 1.6708 0.1224 1.9063 + 6924TIP3 H275396 10.103 3.177 8.266 -0.2624 2.5900 -0.0557 + 6925TIP3 OH275397 3.351 1.543 11.636 -0.4131 -0.0480 0.1150 + 6925TIP3 H175398 3.372 1.502 11.720 -2.6554 0.2192 0.8591 + 6925TIP3 H275399 3.360 1.472 11.572 0.0647 -0.5773 0.7598 + 6926TIP3 OH275400 0.832 10.441 11.871 -0.2144 0.7485 -0.0384 + 6926TIP3 H175401 0.911 10.469 11.916 -1.4190 1.1882 1.9538 + 6926TIP3 H275402 0.797 10.370 11.926 -1.0631 0.3640 -1.0310 + 6927TIP3 OH275403 7.795 9.930 8.212 -0.0639 0.2394 0.8005 + 6927TIP3 H175404 7.801 10.001 8.147 3.4900 -0.1176 0.5747 + 6927TIP3 H275405 7.794 9.850 8.160 1.9186 -0.0192 1.1061 + 6928TIP3 OH275406 1.242 11.330 7.503 -0.3079 -0.3877 -0.2592 + 6928TIP3 H175407 1.155 11.368 7.516 -0.3672 -0.5322 -0.2381 + 6928TIP3 H275408 1.301 11.405 7.508 -0.2258 -0.5348 1.8566 + 6929TIP3 OH275409 3.909 5.772 7.636 -0.6360 0.3256 -0.4571 + 6929TIP3 H175410 3.853 5.768 7.713 -0.1389 -0.8105 -0.1354 + 6929TIP3 H275411 3.851 5.747 7.563 -0.8107 0.2258 -0.2855 + 6930TIP3 OH275412 8.091 11.366 7.019 0.0284 -0.4911 0.3112 + 6930TIP3 H175413 8.003 11.367 6.982 -0.3795 4.5226 0.8323 + 6930TIP3 H275414 8.083 11.312 7.098 -2.3521 -0.7529 -0.0446 + 6931TIP3 OH275415 4.030 5.239 10.097 -0.0175 0.2096 -0.0131 + 6931TIP3 H175416 3.982 5.177 10.042 -0.1462 1.1683 -1.0299 + 6931TIP3 H275417 4.102 5.270 10.041 -0.1879 1.2635 0.3262 + 6932TIP3 OH275418 9.223 6.766 12.902 -0.0111 -0.2020 -0.1510 + 6932TIP3 H175419 9.302 6.799 12.944 -1.2878 0.8443 1.5272 + 6932TIP3 H275420 9.203 6.830 12.834 -0.9498 1.1081 1.2960 + 6933TIP3 OH275421 0.843 6.421 8.563 0.1929 0.3897 -0.7190 + 6933TIP3 H175422 0.865 6.346 8.618 1.5255 1.3557 0.1263 + 6933TIP3 H275423 0.775 6.467 8.611 1.7976 1.5784 0.4909 + 6934TIP3 OH275424 11.459 1.002 11.919 -0.2892 0.1093 0.1349 + 6934TIP3 H175425 11.411 1.081 11.942 -0.2427 -0.3197 1.9246 + 6934TIP3 H275426 11.551 1.025 11.935 -0.0741 0.2671 -1.2091 + 6935TIP3 OH275427 1.873 7.652 12.230 -0.0202 -0.1347 -0.5793 + 6935TIP3 H175428 1.870 7.698 12.146 -1.9271 0.0157 -0.4877 + 6935TIP3 H275429 1.852 7.561 12.207 -1.7305 0.1176 -0.1961 + 6936TIP3 OH275430 5.667 9.467 7.478 -0.4730 -0.3188 0.0034 + 6936TIP3 H175431 5.609 9.511 7.417 -0.4993 0.0058 0.2632 + 6936TIP3 H275432 5.612 9.403 7.523 -1.3873 2.0130 2.4213 + 6937TIP3 OH275433 2.553 2.740 10.064 0.3247 -0.1319 -0.1148 + 6937TIP3 H175434 2.558 2.646 10.048 -0.4705 0.0159 -1.3371 + 6937TIP3 H275435 2.459 2.760 10.063 0.4624 0.6142 0.5447 + 6938TIP3 OH275436 1.456 11.183 7.466 0.0724 -0.2817 0.4271 + 6938TIP3 H175437 1.381 11.241 7.454 0.5632 0.0231 -1.5956 + 6938TIP3 H275438 1.417 11.096 7.476 -0.6117 0.1773 2.0295 + 6939TIP3 OH275439 1.851 8.982 11.463 0.3466 0.0363 0.2080 + 6939TIP3 H175440 1.811 9.069 11.470 -0.7256 -0.4497 0.4819 + 6939TIP3 H275441 1.827 8.939 11.545 0.3915 -0.7043 -0.1622 + 6940TIP3 OH275442 3.019 7.380 13.310 -0.3002 0.1893 -0.4810 + 6940TIP3 H175443 3.009 7.444 13.240 0.3955 0.1558 -0.6155 + 6940TIP3 H275444 3.092 7.325 13.283 0.6854 0.8273 0.7385 + 6941TIP3 OH275445 10.409 6.842 9.716 -0.4804 0.1268 -0.1541 + 6941TIP3 H175446 10.426 6.752 9.743 1.3209 1.3903 3.5370 + 6941TIP3 H275447 10.316 6.856 9.739 -1.7014 -1.4918 -3.5084 + 6942TIP3 OH275448 7.308 3.236 8.315 -0.3379 -0.3569 0.3557 + 6942TIP3 H175449 7.380 3.173 8.322 0.0711 0.2171 1.6204 + 6942TIP3 H275450 7.302 3.274 8.402 -0.4996 1.4386 -0.4101 + 6943TIP3 OH275451 4.299 9.094 11.849 -0.0500 0.2751 0.3796 + 6943TIP3 H175452 4.214 9.053 11.864 0.7543 -1.6739 -0.1003 + 6943TIP3 H275453 4.348 9.029 11.798 1.5519 1.5690 0.2082 + 6944TIP3 OH275454 11.274 10.784 11.975 0.1302 -0.0942 -0.0365 + 6944TIP3 H175455 11.362 10.759 11.945 0.2058 0.3293 -0.1753 + 6944TIP3 H275456 11.273 10.762 12.068 -0.4046 -2.2585 -0.5058 + 6945TIP3 OH275457 2.601 1.007 8.472 -0.5945 -0.4529 0.4991 + 6945TIP3 H175458 2.567 1.031 8.558 0.7807 -1.6736 1.4270 + 6945TIP3 H275459 2.646 0.924 8.486 -0.2614 -0.6341 -1.3886 + 6946TIP3 OH275460 2.616 7.974 8.613 0.5252 0.1492 0.0243 + 6946TIP3 H175461 2.601 8.068 8.611 2.3374 0.4970 1.0713 + 6946TIP3 H275462 2.711 7.964 8.604 0.3116 -1.6232 -0.8281 + 6947TIP3 OH275463 7.299 6.393 10.322 -0.0906 -0.8450 -0.4276 + 6947TIP3 H175464 7.309 6.299 10.305 -2.3537 -1.3625 0.7019 + 6947TIP3 H275465 7.206 6.410 10.308 -0.1905 0.7094 1.6048 + 6948TIP3 OH275466 3.124 2.733 9.665 -0.2103 -0.6132 0.5552 + 6948TIP3 H175467 3.160 2.759 9.750 -0.8527 0.1498 0.6146 + 6948TIP3 H275468 3.155 2.800 9.605 2.2730 -2.4518 -0.3565 + 6949TIP3 OH275469 6.344 3.427 14.347 -0.4002 -0.1454 -0.5081 + 6949TIP3 H175470 6.271 3.414 14.406 0.5644 -0.3782 0.6722 + 6949TIP3 H275471 6.346 3.521 14.331 -1.0624 -0.1618 -0.7187 + 6950TIP3 OH275472 9.109 11.013 11.431 -0.5097 -0.0308 0.2945 + 6950TIP3 H175473 9.032 10.958 11.448 -0.8534 0.4128 0.1823 + 6950TIP3 H275474 9.164 10.960 11.373 -0.5927 -0.4637 0.5999 + 6951TIP3 OH275475 0.892 6.938 7.817 -0.0136 -0.0113 0.0310 + 6951TIP3 H175476 0.969 6.883 7.806 -1.3659 -2.2465 1.0494 + 6951TIP3 H275477 0.878 6.977 7.731 2.3299 0.6415 -0.1222 + 6952TIP3 OH275478 7.953 10.258 13.454 -0.1562 -0.1133 -0.0184 + 6952TIP3 H175479 7.993 10.333 13.411 1.8175 -0.4248 1.1318 + 6952TIP3 H275480 7.978 10.183 13.399 -0.4979 -0.1580 -0.1194 + 6953TIP3 OH275481 7.676 10.583 9.501 -0.2181 -0.7736 -0.1632 + 6953TIP3 H175482 7.610 10.576 9.432 0.5337 0.3565 -1.0349 + 6953TIP3 H275483 7.759 10.588 9.454 0.6047 -2.7923 0.9166 + 6954TIP3 OH275484 1.810 7.779 9.025 0.2528 -0.3545 0.6670 + 6954TIP3 H175485 1.857 7.713 9.075 -0.0500 -1.5572 -0.5796 + 6954TIP3 H275486 1.731 7.734 8.995 0.0647 0.5581 -0.2545 + 6955TIP3 OH275487 3.577 3.466 13.292 0.3134 -0.7873 0.1052 + 6955TIP3 H175488 3.495 3.457 13.341 0.3908 -2.1886 0.0337 + 6955TIP3 H275489 3.558 3.427 13.207 0.7360 -0.1112 -0.3035 + 6956TIP3 OH275490 6.094 1.896 14.550 0.3239 -1.3016 -0.0444 + 6956TIP3 H175491 6.017 1.892 14.493 -0.6634 0.7827 1.0710 + 6956TIP3 H275492 6.061 1.878 14.638 0.7031 1.4713 0.7358 + 6957TIP3 OH275493 3.385 6.642 8.299 0.2491 0.0049 0.1579 + 6957TIP3 H175494 3.329 6.629 8.375 -1.4945 0.0180 -1.0465 + 6957TIP3 H275495 3.421 6.730 8.311 -1.9398 1.0219 -0.1409 + 6958TIP3 OH275496 5.956 10.642 11.765 0.6528 -0.1353 0.3011 + 6958TIP3 H175497 5.924 10.574 11.825 1.0901 0.0679 0.7757 + 6958TIP3 H275498 5.999 10.593 11.695 1.5581 -0.3473 0.9801 + 6959TIP3 OH275499 5.381 6.553 11.808 0.1286 0.0522 -0.0311 + 6959TIP3 H175500 5.428 6.578 11.728 0.2570 1.5013 0.4631 + 6959TIP3 H275501 5.289 6.561 11.784 0.1315 -1.3165 -0.5585 + 6960TIP3 OH275502 5.149 0.730 13.868 -0.9766 -0.4597 0.4630 + 6960TIP3 H175503 5.237 0.721 13.831 -1.4586 0.3803 -0.9875 + 6960TIP3 H275504 5.155 0.805 13.927 -0.8756 0.0924 -0.2319 + 6961TIP3 OH275505 5.611 5.232 10.660 0.5185 -0.4887 0.3824 + 6961TIP3 H175506 5.647 5.147 10.684 -0.9797 -1.1547 0.3685 + 6961TIP3 H275507 5.533 5.242 10.714 -0.9359 -0.4352 -1.5867 + 6962TIP3 OH275508 3.622 10.357 13.248 0.0288 0.2767 -0.4383 + 6962TIP3 H175509 3.608 10.376 13.155 0.2292 -0.9004 -0.7171 + 6962TIP3 H275510 3.690 10.419 13.275 0.4293 0.1946 -1.2335 + 6963TIP3 OH275511 4.630 1.214 7.983 1.0094 0.0616 0.4032 + 6963TIP3 H175512 4.606 1.121 7.979 2.8904 -0.4682 0.5813 + 6963TIP3 H275513 4.715 1.218 7.939 -0.2194 2.1843 -2.0816 + 6964TIP3 OH275514 6.117 8.788 12.158 0.3743 0.6090 0.3196 + 6964TIP3 H175515 6.195 8.801 12.212 0.5418 0.6052 0.0801 + 6964TIP3 H275516 6.063 8.726 12.208 0.9649 -0.1522 0.0332 + 6965TIP3 OH275517 0.899 10.293 11.334 -0.1153 -0.3166 -0.0019 + 6965TIP3 H175518 0.943 10.213 11.305 -0.4233 -0.1491 -0.9442 + 6965TIP3 H275519 0.833 10.263 11.396 2.2685 -0.4638 2.6833 + 6966TIP3 OH275520 7.250 11.319 9.927 -0.0160 0.1006 -0.0856 + 6966TIP3 H175521 7.293 11.381 9.868 1.2905 -1.3916 -0.7552 + 6966TIP3 H275522 7.158 11.322 9.901 0.3918 0.1076 -1.6582 + 6967TIP3 OH275523 6.784 11.259 7.826 0.1476 -0.1723 0.2225 + 6967TIP3 H175524 6.765 11.219 7.741 -0.3407 0.9162 -0.2042 + 6967TIP3 H275525 6.719 11.220 7.885 -0.2346 -0.1109 -0.1522 + 6968TIP3 OH275526 0.023 2.146 10.781 0.2977 0.2198 0.1872 + 6968TIP3 H175527 0.105 2.111 10.816 1.0392 0.9151 -0.7933 + 6968TIP3 H275528 0.005 2.093 10.704 0.3008 0.6287 -0.0987 + 6969TIP3 OH275529 6.848 7.612 8.305 0.1472 -0.2986 -0.4682 + 6969TIP3 H175530 6.787 7.544 8.334 -0.4065 -0.4089 -1.8064 + 6969TIP3 H275531 6.808 7.648 8.226 -1.2125 3.8024 1.7817 + 6970TIP3 OH275532 6.630 9.681 12.236 0.2119 0.3133 0.2620 + 6970TIP3 H175533 6.674 9.596 12.242 -2.8984 -1.4692 0.0095 + 6970TIP3 H275534 6.594 9.696 12.324 0.8964 1.4823 0.3535 + 6971TIP3 OH275535 6.867 3.937 11.470 0.0172 -0.4291 -0.2800 + 6971TIP3 H175536 6.921 3.893 11.535 -0.9512 0.0351 0.8631 + 6971TIP3 H275537 6.900 3.904 11.386 0.9559 -1.4160 0.4459 + 6972TIP3 OH275538 4.206 1.218 12.158 0.4424 -0.6446 -0.3920 + 6972TIP3 H175539 4.227 1.149 12.096 -0.4438 -0.3015 -1.0865 + 6972TIP3 H275540 4.140 1.271 12.114 2.4994 1.8534 -0.7568 + 6973TIP3 OH275541 6.607 10.083 8.844 0.2883 -0.2194 0.1911 + 6973TIP3 H175542 6.624 10.157 8.903 -0.1991 -0.1803 0.2842 + 6973TIP3 H275543 6.514 10.090 8.823 0.8836 1.0905 -2.3572 + 6974TIP3 OH275544 3.849 11.132 11.079 -0.2315 0.8788 0.3488 + 6974TIP3 H175545 3.820 11.130 10.988 -4.0532 1.3423 1.3927 + 6974TIP3 H275546 3.875 11.042 11.099 1.1866 0.8736 -1.2457 + 6975TIP3 OH275547 5.104 7.268 14.241 0.0439 -0.0299 0.0087 + 6975TIP3 H175548 5.020 7.313 14.232 0.2240 -0.1123 -3.6412 + 6975TIP3 H275549 5.168 7.338 14.247 -0.0641 0.1208 -0.5197 + 6976TIP3 OH275550 1.091 9.790 9.695 0.2844 -0.3621 0.6755 + 6976TIP3 H175551 1.005 9.829 9.680 -0.1153 -1.1302 0.9794 + 6976TIP3 H275552 1.148 9.866 9.712 -0.7842 0.0441 2.8047 + 6977TIP3 OH275553 11.138 3.284 11.205 0.2247 0.1427 -0.4556 + 6977TIP3 H175554 11.081 3.212 11.177 1.4022 -0.8818 -0.3417 + 6977TIP3 H275555 11.126 3.289 11.299 2.1515 -1.8314 -0.0076 + 6978TIP3 OH275556 6.614 0.081 14.797 0.0237 0.5193 -0.7820 + 6978TIP3 H175557 6.580 0.116 14.879 -0.4390 -3.5333 1.0038 + 6978TIP3 H275558 6.709 0.082 14.808 -0.0202 -2.9622 1.4789 + 6979TIP3 OH275559 5.684 1.774 13.982 -0.2071 -0.1469 0.2570 + 6979TIP3 H175560 5.714 1.697 14.030 1.7666 -0.7914 -1.8597 + 6979TIP3 H275561 5.622 1.740 13.917 1.4544 -0.1615 -1.3761 + 6980TIP3 OH275562 1.503 8.905 7.538 -0.0485 0.0235 -0.3348 + 6980TIP3 H175563 1.556 8.941 7.609 0.1800 -0.7263 -0.1179 + 6980TIP3 H275564 1.550 8.827 7.509 -0.5150 -0.0866 -0.8191 + 6981TIP3 OH275565 6.902 10.529 11.652 0.1587 0.0097 -0.4953 + 6981TIP3 H175566 6.994 10.538 11.630 0.2553 -1.1231 -0.6179 + 6981TIP3 H275567 6.879 10.439 11.626 -0.7269 -0.0486 0.3890 + 6982TIP3 OH275568 7.382 0.579 8.277 0.0457 -0.3513 0.5304 + 6982TIP3 H175569 7.366 0.601 8.185 0.6686 -0.2789 0.4390 + 6982TIP3 H275570 7.335 0.497 8.290 -0.8332 0.1149 0.4026 + 6983TIP3 OH275571 4.749 9.675 9.136 -0.2204 0.1726 0.4925 + 6983TIP3 H175572 4.794 9.619 9.074 -1.6950 -0.7724 0.2235 + 6983TIP3 H275573 4.779 9.764 9.115 0.2207 -0.2547 -0.7486 + 6984TIP3 OH275574 1.258 1.000 13.104 -0.1341 -0.0626 0.6037 + 6984TIP3 H175575 1.314 0.969 13.033 -1.7250 -1.8929 0.0744 + 6984TIP3 H275576 1.312 0.991 13.183 0.5940 -1.0074 0.0193 + 6985TIP3 OH275577 0.131 9.558 12.957 0.2203 0.7494 0.5670 + 6985TIP3 H175578 0.149 9.624 12.890 -0.3058 1.0811 0.7446 + 6985TIP3 H275579 0.047 9.519 12.931 1.9460 -2.0924 -1.3110 + 6986TIP3 OH275580 2.773 9.831 7.885 -0.2850 0.2244 -0.0834 + 6986TIP3 H175581 2.853 9.883 7.878 -1.0745 1.3812 -1.0280 + 6986TIP3 H275582 2.713 9.871 7.821 -1.9049 -0.0423 1.1904 + 6987TIP3 OH275583 9.157 3.675 12.818 0.2509 0.2779 -0.2476 + 6987TIP3 H175584 9.218 3.602 12.806 -0.4368 -0.8308 2.2766 + 6987TIP3 H275585 9.070 3.634 12.817 -0.2114 1.2262 0.0146 + 6988TIP3 OH275586 10.026 11.542 9.041 0.3016 -0.3454 0.1130 + 6988TIP3 H175587 9.976 11.482 8.986 -0.8176 0.5787 0.0768 + 6988TIP3 H275588 9.963 11.610 9.066 1.6629 1.1437 -0.3382 + 6989TIP3 OH275589 11.346 9.473 9.621 0.2090 0.2596 0.5248 + 6989TIP3 H175590 11.328 9.540 9.687 0.2306 -0.2979 1.1037 + 6989TIP3 H275591 11.440 9.457 9.629 0.2195 0.2207 0.3259 + 6990TIP3 OH275592 10.345 2.129 9.214 0.2359 0.5103 -0.2674 + 6990TIP3 H175593 10.291 2.094 9.143 -0.2439 2.6243 -1.0059 + 6990TIP3 H275594 10.289 2.121 9.292 -0.6569 1.4556 -0.7851 + 6991TIP3 OH275595 0.137 10.004 13.364 0.2346 0.1969 -0.0471 + 6991TIP3 H175596 0.053 10.051 13.361 1.4893 2.5478 -2.6006 + 6991TIP3 H275597 0.135 9.949 13.285 1.5198 1.2308 -0.8427 + 6992TIP3 OH275598 8.460 9.242 11.841 0.1479 -0.1940 -0.3381 + 6992TIP3 H175599 8.419 9.313 11.791 1.2602 1.3065 0.7968 + 6992TIP3 H275600 8.387 9.185 11.865 -0.9863 1.2265 -0.2324 + 6993TIP3 OH275601 1.993 2.362 11.022 -0.2181 0.1905 0.0541 + 6993TIP3 H175602 2.035 2.388 11.103 0.3380 1.5255 -0.6325 + 6993TIP3 H275603 2.052 2.295 10.985 0.1271 0.4248 0.1835 + 6994TIP3 OH275604 3.991 11.221 8.430 0.3101 -0.3732 -0.4192 + 6994TIP3 H175605 4.018 11.235 8.521 0.6570 -1.1451 -0.3969 + 6994TIP3 H275606 3.908 11.173 8.437 -1.5495 2.5613 -0.4697 + 6995TIP3 OH275607 3.038 8.258 10.853 -0.1388 0.5824 0.2598 + 6995TIP3 H175608 3.022 8.352 10.855 -2.0683 0.3458 -1.6559 + 6995TIP3 H275609 3.079 8.242 10.768 -1.3702 -0.4837 -0.1691 + 6996TIP3 OH275610 6.771 6.239 9.534 -0.1692 -0.4302 -0.0978 + 6996TIP3 H175611 6.786 6.235 9.439 1.7787 -0.8890 0.2010 + 6996TIP3 H275612 6.775 6.148 9.563 -0.8448 -0.2968 0.4401 + 6997TIP3 OH275613 2.445 2.415 13.274 1.0400 0.0378 0.2360 + 6997TIP3 H175614 2.377 2.350 13.258 0.6516 -0.1750 2.5030 + 6997TIP3 H275615 2.486 2.427 13.188 0.7723 -2.7742 -0.3984 + 6998TIP3 OH275616 1.125 3.644 12.937 -0.1350 1.1008 -0.8077 + 6998TIP3 H175617 1.212 3.647 12.976 0.3027 0.4995 -1.7083 + 6998TIP3 H275618 1.065 3.648 13.012 0.6861 -0.4631 -0.0144 + 6999TIP3 OH275619 4.019 1.280 14.700 -0.3094 0.4760 0.5295 + 6999TIP3 H175620 4.009 1.355 14.760 0.3780 0.2050 0.9981 + 6999TIP3 H275621 3.963 1.212 14.737 1.2033 -0.1854 1.7196 + 7000TIP3 OH275622 5.331 3.996 12.433 0.0753 -0.3478 -0.1971 + 7000TIP3 H175623 5.417 4.028 12.406 0.0586 -0.1549 -0.0308 + 7000TIP3 H275624 5.321 3.913 12.387 -0.1135 0.1454 -1.0660 + 7001TIP3 OH275625 7.743 6.255 13.482 0.1615 0.7161 0.0777 + 7001TIP3 H175626 7.697 6.171 13.493 2.5443 -0.9396 -1.5744 + 7001TIP3 H275627 7.792 6.266 13.563 -0.7909 0.9830 0.6370 + 7002TIP3 OH275628 5.345 6.956 9.697 0.1872 0.4827 -0.6762 + 7002TIP3 H175629 5.380 7.041 9.722 -0.5343 0.4004 0.6982 + 7002TIP3 H275630 5.423 6.900 9.688 0.5184 0.3426 2.1384 + 7003TIP3 OH275631 11.037 9.894 11.459 0.2104 0.0185 0.0183 + 7003TIP3 H175632 10.996 9.977 11.437 1.0717 0.7359 1.0191 + 7003TIP3 H275633 10.971 9.828 11.440 -0.6328 0.9705 -0.3944 + 7004TIP3 OH275634 6.657 1.026 10.103 -1.1849 0.1754 -0.2906 + 7004TIP3 H175635 6.688 0.961 10.166 -1.0684 0.7003 0.2009 + 7004TIP3 H275636 6.702 1.107 10.127 -0.4992 0.2075 -1.5581 + 7005TIP3 OH275637 4.241 11.516 8.425 -0.4994 0.1968 0.0813 + 7005TIP3 H175638 4.178 11.494 8.494 -0.3714 1.4757 0.6177 + 7005TIP3 H275639 4.221 11.606 8.402 -0.5015 -0.1946 -1.5383 + 7006TIP3 OH275640 3.654 8.729 9.063 0.6698 0.3875 -0.3556 + 7006TIP3 H175641 3.733 8.681 9.088 -0.7437 -3.6878 -2.6961 + 7006TIP3 H275642 3.673 8.761 8.975 0.9509 2.8206 0.5213 + 7007TIP3 OH275643 6.039 11.084 8.653 0.3575 0.2600 -0.4129 + 7007TIP3 H175644 6.017 11.126 8.736 -3.5752 -0.1926 -1.0333 + 7007TIP3 H275645 6.041 11.156 8.590 0.8614 0.3082 -0.3475 + 7008TIP3 OH275646 4.346 6.935 10.757 -0.1160 0.9446 0.0887 + 7008TIP3 H175647 4.333 6.860 10.699 -0.0837 0.6604 0.4492 + 7008TIP3 H275648 4.419 6.983 10.718 1.5788 -0.5678 1.2206 + 7009TIP3 OH275649 6.674 8.988 7.726 0.3832 0.1126 0.1185 + 7009TIP3 H175650 6.626 8.964 7.646 0.5242 -0.8147 0.2962 + 7009TIP3 H275651 6.619 9.054 7.768 -1.0574 -1.3065 0.5934 + 7010TIP3 OH275652 5.094 9.726 8.280 -0.2394 0.0991 -0.0401 + 7010TIP3 H175653 5.002 9.722 8.252 -0.0717 1.2234 -0.8362 + 7010TIP3 H275654 5.142 9.683 8.210 -0.3470 -3.1914 1.7281 + 7011TIP3 OH275655 5.892 0.692 11.460 -0.1998 -0.0753 0.4991 + 7011TIP3 H175656 5.840 0.709 11.538 0.3424 1.0200 0.6341 + 7011TIP3 H275657 5.957 0.628 11.488 -0.2511 0.0214 0.8375 + 7012TIP3 OH275658 9.999 2.163 15.066 0.6191 -0.1519 -0.2032 + 7012TIP3 H175659 10.015 2.068 15.067 -1.7311 -0.6464 1.7140 + 7012TIP3 H275660 9.911 2.171 15.028 0.0721 1.0565 1.2326 + 7013TIP3 OH275661 0.940 1.620 8.912 -0.1743 -0.1164 0.1923 + 7013TIP3 H175662 0.859 1.585 8.876 -0.5862 -0.9818 1.8501 + 7013TIP3 H275663 0.927 1.715 8.912 -0.7332 -0.1869 -0.5436 + 7014TIP3 OH275664 1.512 10.352 8.845 0.2518 0.1262 -0.0514 + 7014TIP3 H175665 1.490 10.445 8.833 -1.3351 -0.4636 -2.4852 + 7014TIP3 H275666 1.537 10.322 8.757 -1.8424 -2.3263 0.0798 + 7015TIP3 OH275667 7.979 2.622 7.754 0.1119 -0.3392 -0.1168 + 7015TIP3 H175668 8.039 2.554 7.722 -0.8206 -1.2201 -0.0191 + 7015TIP3 H275669 8.016 2.703 7.719 1.9841 -0.7085 0.8363 + 7016TIP3 OH275670 4.835 8.370 9.376 -0.3499 0.3002 -0.3752 + 7016TIP3 H175671 4.861 8.286 9.339 1.5858 0.2733 0.9034 + 7016TIP3 H275672 4.766 8.349 9.440 1.6131 -0.6834 1.5421 + 7017TIP3 OH275673 2.523 8.892 9.624 0.2647 -0.3052 -0.0787 + 7017TIP3 H175674 2.607 8.893 9.578 0.7220 1.7614 0.6678 + 7017TIP3 H275675 2.508 8.984 9.648 -1.8116 -0.7507 0.5413 + 7018TIP3 OH275676 11.276 8.457 10.365 0.4633 -0.0212 0.1601 + 7018TIP3 H175677 11.182 8.450 10.347 0.5193 -1.5037 0.3428 + 7018TIP3 H275678 11.281 8.504 10.448 -0.1390 -0.2565 0.3348 + 7019TIP3 OH275679 4.326 11.438 7.799 0.1695 0.1018 -0.1117 + 7019TIP3 H175680 4.244 11.439 7.750 0.7726 -0.4276 -1.1787 + 7019TIP3 H275681 4.392 11.464 7.735 0.9582 -0.4283 0.4666 + 7020TIP3 OH275682 4.588 10.781 8.897 -0.2867 0.3846 0.1839 + 7020TIP3 H175683 4.562 10.699 8.939 3.1060 -0.0608 1.7855 + 7020TIP3 H275684 4.626 10.754 8.813 1.0594 0.2099 0.8195 + 7021TIP3 OH275685 8.105 10.597 12.307 -0.1919 -0.1719 -0.2501 + 7021TIP3 H175686 8.048 10.557 12.241 0.1116 -0.3091 -0.4326 + 7021TIP3 H275687 8.079 10.689 12.309 -0.1304 -0.1446 -0.6389 + 7022TIP3 OH275688 7.606 11.326 7.994 0.2321 0.2221 -0.2719 + 7022TIP3 H175689 7.602 11.363 8.082 -0.8457 -0.2074 -0.1254 + 7022TIP3 H275690 7.584 11.400 7.937 -1.5158 -0.0365 -0.0024 + 7023TIP3 OH275691 5.727 11.259 13.048 0.3291 0.5271 0.0122 + 7023TIP3 H175692 5.764 11.207 13.119 2.8142 1.8056 -0.2445 + 7023TIP3 H275693 5.659 11.312 13.090 -0.3858 -0.9191 0.7815 + 7024TIP3 OH275694 6.805 0.935 9.169 0.2215 0.1195 -0.1266 + 7024TIP3 H175695 6.826 0.895 9.253 0.8438 -0.4045 -0.5165 + 7024TIP3 H275696 6.753 1.012 9.191 0.5596 0.1109 0.7454 + 7025TIP3 OH275697 4.881 8.955 11.326 0.1034 0.0070 -0.1343 + 7025TIP3 H175698 4.917 8.866 11.322 -2.0218 -0.9727 1.1175 + 7025TIP3 H275699 4.889 8.988 11.236 0.7279 -1.5295 -0.6783 + 7026TIP3 OH275700 5.515 9.917 8.676 0.0144 -0.1009 0.8140 + 7026TIP3 H175701 5.591 9.904 8.733 0.7943 -0.7795 -0.3345 + 7026TIP3 H275702 5.512 9.837 8.623 -2.0126 -0.4654 1.3984 + 7027TIP3 OH275703 6.059 7.148 8.365 -0.6263 0.3885 0.9324 + 7027TIP3 H175704 6.126 7.081 8.368 -0.8408 0.2125 1.9867 + 7027TIP3 H275705 6.047 7.175 8.456 -1.5846 0.8082 0.6947 + 7028TIP3 OH275706 5.579 1.327 10.332 0.0651 0.3025 1.0015 + 7028TIP3 H175707 5.590 1.248 10.385 0.5405 -1.4152 -1.5006 + 7028TIP3 H275708 5.488 1.325 10.303 -1.5254 3.4745 4.8932 + 7029TIP3 OH275709 2.379 6.346 13.785 0.0564 -0.5790 -0.1887 + 7029TIP3 H175710 2.473 6.360 13.794 0.3068 -2.4345 0.6733 + 7029TIP3 H275711 2.351 6.408 13.718 1.1440 2.8194 2.2391 + 7030TIP3 OH275712 3.509 0.756 13.639 -0.5261 0.0630 -0.3410 + 7030TIP3 H175713 3.563 0.801 13.705 -0.1053 2.9589 -2.4767 + 7030TIP3 H275714 3.537 0.664 13.645 1.8552 0.7747 1.2604 + 7031TIP3 OH275715 5.537 7.025 9.154 0.1556 -0.1131 0.7384 + 7031TIP3 H175716 5.603 7.090 9.131 -0.6956 0.2346 -0.8379 + 7031TIP3 H275717 5.496 7.059 9.233 -0.1563 1.2076 0.0383 + 7032TIP3 OH275718 2.712 0.486 7.481 -0.0604 -0.4675 0.5714 + 7032TIP3 H175719 2.724 0.562 7.425 -0.8369 -0.9644 -0.3073 + 7032TIP3 H275720 2.776 0.497 7.551 2.1767 -0.6853 -1.3082 + 7033TIP3 OH275721 7.729 6.713 10.549 -0.2719 0.2788 -0.1811 + 7033TIP3 H175722 7.823 6.732 10.557 0.1593 -1.1652 -1.2324 + 7033TIP3 H275723 7.711 6.650 10.618 -0.0423 -0.7435 -1.0260 + 7034TIP3 OH275724 9.392 9.869 8.722 0.3306 -0.6412 0.0394 + 7034TIP3 H175725 9.304 9.834 8.707 -0.2106 0.9720 -0.7884 + 7034TIP3 H275726 9.385 9.962 8.699 1.8044 -0.0612 1.7507 + 7035TIP3 OH275727 4.304 7.318 8.750 -0.6708 0.7520 0.4996 + 7035TIP3 H175728 4.253 7.322 8.669 1.0733 -1.1921 -0.7985 + 7035TIP3 H275729 4.382 7.372 8.732 0.6698 -1.2243 0.0583 + 7036TIP3 OH275730 0.701 9.382 10.611 0.4693 -0.0889 -0.2177 + 7036TIP3 H175731 0.677 9.321 10.680 -1.1293 2.2463 1.4445 + 7036TIP3 H275732 0.618 9.410 10.574 1.1906 0.7014 -1.3027 + 7037TIP3 OH275733 8.139 0.962 11.562 0.1152 -0.2478 0.3528 + 7037TIP3 H175734 8.048 0.973 11.591 0.4339 1.2250 0.8473 + 7037TIP3 H275735 8.167 0.880 11.602 -0.3694 0.2997 1.8869 + 7038TIP3 OH275736 3.478 10.280 9.488 0.3344 -0.3657 0.3787 + 7038TIP3 H175737 3.407 10.314 9.433 2.0331 -0.4729 -2.0636 + 7038TIP3 H275738 3.457 10.187 9.500 -0.7185 -0.0550 1.0497 + 7039TIP3 OH275739 7.328 8.812 11.530 0.5290 0.3743 -0.3962 + 7039TIP3 H175740 7.301 8.778 11.445 -0.0130 0.0269 -0.0896 + 7039TIP3 H275741 7.415 8.847 11.515 0.7960 -0.4720 -0.8960 + 7040TIP3 OH275742 5.965 5.686 12.713 -0.4251 0.2836 -0.9396 + 7040TIP3 H175743 5.890 5.694 12.771 -0.4435 -0.6557 -0.8155 + 7040TIP3 H275744 5.968 5.769 12.666 -0.2483 1.1662 0.5688 + 7041TIP3 OH275745 3.647 7.777 7.410 0.1570 -0.1442 0.2623 + 7041TIP3 H175746 3.606 7.701 7.369 -0.0042 0.4047 -0.5979 + 7041TIP3 H275747 3.741 7.759 7.404 0.2329 0.7095 -1.9371 + 7042TIP3 OH275748 4.741 2.697 11.122 -0.2348 0.3011 -0.3694 + 7042TIP3 H175749 4.827 2.680 11.083 -1.0864 -1.5551 -1.6188 + 7042TIP3 H275750 4.724 2.790 11.104 0.0654 -0.1045 -3.2577 + 7043TIP3 OH275751 1.019 2.642 7.990 0.4311 -0.0045 -0.4252 + 7043TIP3 H175752 1.064 2.567 8.028 3.1557 1.3724 -0.6306 + 7043TIP3 H275753 0.967 2.678 8.061 0.9499 -0.7368 0.3462 + 7044TIP3 OH275754 10.248 2.503 9.250 0.1200 -0.3416 0.0833 + 7044TIP3 H175755 10.250 2.451 9.169 -0.3440 0.6604 -0.5937 + 7044TIP3 H275756 10.338 2.534 9.261 0.5445 -1.7645 0.8340 + 7045TIP3 OH275757 1.409 8.810 9.074 0.0444 -0.2885 0.1746 + 7045TIP3 H175758 1.317 8.793 9.095 0.0087 0.3268 0.5622 + 7045TIP3 H275759 1.457 8.739 9.115 -0.2991 -0.9196 -0.4921 + 7046TIP3 OH275760 10.119 8.739 12.817 0.3706 -0.2087 -0.3580 + 7046TIP3 H175761 10.189 8.697 12.866 1.0608 0.1791 -0.9994 + 7046TIP3 H275762 10.077 8.667 12.769 0.2060 -0.4661 0.1601 + 7047TIP3 OH275763 8.686 0.584 11.630 0.4985 -0.6290 0.5227 + 7047TIP3 H175764 8.761 0.576 11.571 -0.3049 -2.6039 -0.3112 + 7047TIP3 H275765 8.609 0.574 11.574 -0.3094 -1.5382 1.7345 + 7048TIP3 OH275766 4.399 0.997 10.583 0.6263 0.3178 -0.2089 + 7048TIP3 H175767 4.326 1.006 10.522 0.3634 1.1003 0.2050 + 7048TIP3 H275768 4.358 0.965 10.664 0.7798 0.5154 -0.0537 + 7049TIP3 OH275769 4.512 11.551 8.553 0.7223 0.6815 -0.1041 + 7049TIP3 H175770 4.534 11.587 8.639 0.6598 -2.1044 1.2027 + 7049TIP3 H275771 4.423 11.515 8.564 0.9618 -0.2860 -1.1105 + 7050TIP3 OH275772 7.307 9.736 11.525 -0.6054 -0.0024 0.0477 + 7050TIP3 H175773 7.261 9.652 11.525 0.9774 -0.9172 0.6631 + 7050TIP3 H275774 7.377 9.726 11.461 0.9757 0.0006 1.6818 + 7051TIP3 OH275775 2.943 7.725 9.569 0.3589 -0.0055 0.5504 + 7051TIP3 H175776 2.898 7.774 9.637 -1.4257 1.2016 -1.3691 + 7051TIP3 H275777 2.879 7.660 9.540 0.2426 0.8750 -1.3447 + 7052TIP3 OH275778 1.209 8.134 13.882 0.0461 -0.6150 0.7177 + 7052TIP3 H175779 1.199 8.068 13.814 2.0174 -1.1275 0.8696 + 7052TIP3 H275780 1.300 8.163 13.875 -0.6317 1.7781 0.9522 + 7053TIP3 OH275781 2.172 5.191 9.191 -0.4549 0.4217 -0.3851 + 7053TIP3 H175782 2.226 5.263 9.222 0.3797 0.3362 -1.5871 + 7053TIP3 H275783 2.202 5.115 9.240 -1.5146 0.9063 1.0773 + 7054TIP3 OH275784 1.666 11.400 10.362 -0.3324 -0.2494 0.4016 + 7054TIP3 H175785 1.725 11.446 10.422 0.7917 0.9286 -1.5149 + 7054TIP3 H275786 1.719 11.330 10.324 -0.6760 -0.2453 -0.0984 + 7055TIP3 OH275787 9.356 1.004 13.510 -0.1330 -0.6806 0.7609 + 7055TIP3 H175788 9.341 1.016 13.604 -0.4391 -2.3086 0.9469 + 7055TIP3 H275789 9.404 0.922 13.503 -0.3967 -0.7509 -0.5288 + 7056TIP3 OH275790 3.231 4.515 14.709 -0.3240 -0.0013 -0.2237 + 7056TIP3 H175791 3.215 4.431 14.666 1.3794 -0.0731 -0.8064 + 7056TIP3 H275792 3.272 4.569 14.641 1.5995 0.1879 0.9843 + 7057TIP3 OH275793 8.302 9.686 10.298 0.2889 -0.2873 0.5045 + 7057TIP3 H175794 8.397 9.687 10.303 0.3243 0.9571 -0.1075 + 7057TIP3 H275795 8.282 9.707 10.207 -0.5635 -0.2043 0.7012 + 7058TIP3 OH275796 3.393 1.690 15.033 -0.0507 0.2522 -0.0703 + 7058TIP3 H175797 3.380 1.784 15.044 0.8080 0.5616 -1.4634 + 7058TIP3 H275798 3.453 1.666 15.104 -1.5940 0.3823 1.3428 + 7059TIP3 OH275799 11.078 9.206 8.954 -0.1566 -0.0611 -0.5214 + 7059TIP3 H175800 11.100 9.158 9.034 0.6420 -0.6288 -1.0688 + 7059TIP3 H275801 11.101 9.147 8.883 1.2311 1.2488 -1.2370 + 7060TIP3 OH275802 0.552 1.290 10.249 -0.1471 -0.3349 0.2204 + 7060TIP3 H175803 0.517 1.319 10.165 -1.1081 -0.8170 0.4407 + 7060TIP3 H275804 0.490 1.223 10.279 0.3469 -0.3801 1.1726 + 7061TIP3 OH275805 1.482 4.315 13.298 0.0720 -0.3772 0.0886 + 7061TIP3 H175806 1.490 4.243 13.361 1.9542 -0.8499 -0.6321 + 7061TIP3 H275807 1.395 4.351 13.314 -0.2708 -1.7583 1.5905 + 7062TIP3 OH275808 0.847 7.783 14.074 0.5678 0.3363 0.7746 + 7062TIP3 H175809 0.793 7.843 14.125 0.3692 1.2233 -0.4411 + 7062TIP3 H275810 0.784 7.730 14.026 0.7456 1.5040 -0.8005 + 7063TIP3 OH275811 4.049 3.052 8.935 0.2749 -0.2094 0.5759 + 7063TIP3 H175812 4.042 2.961 8.962 1.1789 -0.0183 1.5282 + 7063TIP3 H275813 3.959 3.086 8.940 0.1177 -0.7260 1.4064 + 7064TIP3 OH275814 9.982 4.044 11.639 -0.0853 -0.1365 -0.0492 + 7064TIP3 H175815 9.996 4.121 11.694 1.2592 -0.0183 -0.5174 + 7064TIP3 H275816 9.900 4.061 11.595 1.1332 2.0131 -1.6740 + 7065TIP3 OH275817 1.973 11.429 12.869 0.3234 -0.1396 -0.5070 + 7065TIP3 H175818 1.983 11.479 12.788 0.3081 0.0664 -0.3827 + 7065TIP3 H275819 1.905 11.365 12.849 2.8290 -2.5993 -1.8712 + 7066TIP3 OH275820 0.542 0.297 8.772 0.0148 -0.3679 -0.7913 + 7066TIP3 H175821 0.573 0.217 8.730 0.9151 -0.5659 0.2111 + 7066TIP3 H275822 0.496 0.344 8.702 2.3371 -0.1828 -2.2917 + 7067TIP3 OH275823 1.796 1.569 8.162 -0.1813 0.0907 0.3607 + 7067TIP3 H175824 1.829 1.481 8.144 -1.2902 -0.2637 0.0249 + 7067TIP3 H275825 1.871 1.626 8.146 0.6038 -0.7960 0.7602 + 7068TIP3 OH275826 9.822 8.594 12.361 -0.4271 0.2644 -0.4831 + 7068TIP3 H175827 9.744 8.560 12.404 -0.0098 0.0170 0.0974 + 7068TIP3 H275828 9.814 8.689 12.368 -0.2977 0.2272 0.2882 + 7069TIP3 OH275829 0.284 8.287 12.997 -0.1550 0.5739 0.6482 + 7069TIP3 H175830 0.223 8.219 12.970 -1.5299 2.0832 -0.2268 + 7069TIP3 H275831 0.295 8.274 13.091 -1.8785 0.2823 0.8356 + 7070TIP3 OH275832 3.847 1.101 11.218 0.3470 0.4292 -0.0722 + 7070TIP3 H175833 3.772 1.042 11.223 -1.6483 2.6747 -1.3371 + 7070TIP3 H275834 3.897 1.071 11.143 0.8779 -1.2106 0.8944 + 7071TIP3 OH275835 2.335 1.188 7.306 0.0291 -0.5459 -0.0429 + 7071TIP3 H175836 2.267 1.252 7.325 -0.8956 -1.4517 -0.2132 + 7071TIP3 H275837 2.296 1.104 7.331 1.5176 -0.9689 0.9955 + 7072TIP3 OH275838 8.558 0.466 12.130 0.0139 -0.2404 0.0995 + 7072TIP3 H175839 8.519 0.401 12.189 -1.5638 -0.1660 -0.8042 + 7072TIP3 H275840 8.642 0.428 12.105 -0.5380 -1.5822 0.1949 + 7073TIP3 OH275841 2.039 8.134 9.524 0.0664 -0.2381 0.2969 + 7073TIP3 H175842 1.959 8.087 9.545 -0.8547 0.6590 -1.0096 + 7073TIP3 H275843 2.081 8.082 9.455 0.6985 -0.7712 1.0628 + 7074TIP3 OH275844 5.375 5.333 15.744 -0.3463 -0.4630 0.0431 + 7074TIP3 H175845 5.303 5.325 15.682 -1.1995 0.5150 0.8477 + 7074TIP3 H275846 5.453 5.309 15.695 -0.8886 0.9790 -1.6404 + 7075TIP3 OH275847 3.562 10.283 13.541 0.1652 -0.5624 -0.2715 + 7075TIP3 H175848 3.519 10.347 13.598 -1.7857 -0.0697 -2.1530 + 7075TIP3 H275849 3.572 10.328 13.457 1.4902 -1.7816 -0.8224 + 7076TIP3 OH275850 2.282 10.931 9.019 0.3152 -0.6048 -0.3961 + 7076TIP3 H175851 2.195 10.930 8.978 -0.1371 -1.0643 0.5522 + 7076TIP3 H275852 2.272 10.989 9.094 1.5724 1.5641 -1.7971 + 7077TIP3 OH275853 2.508 4.518 9.939 -0.1852 -0.6915 -0.2502 + 7077TIP3 H175854 2.423 4.550 9.909 -1.4997 -0.1619 3.4943 + 7077TIP3 H275855 2.500 4.423 9.940 -0.7586 -0.6432 0.1012 + 7078TIP3 OH275856 5.498 5.785 7.462 -0.1349 -0.4484 0.2853 + 7078TIP3 H175857 5.411 5.823 7.472 -0.7419 -2.1254 2.1284 + 7078TIP3 H275858 5.553 5.857 7.434 -1.7886 1.0391 0.6925 + 7079TIP3 OH275859 2.620 9.308 8.585 0.4778 -0.3411 -0.0480 + 7079TIP3 H175860 2.565 9.342 8.656 1.1201 0.4991 0.0567 + 7079TIP3 H275861 2.557 9.278 8.520 -0.1162 -0.0551 0.3783 + 7080TIP3 OH275862 0.904 4.884 11.623 0.0987 0.4882 -0.4945 + 7080TIP3 H175863 0.956 4.927 11.691 -0.0794 -1.4008 0.9355 + 7080TIP3 H275864 0.858 4.955 11.578 0.6304 1.8480 1.0344 + 7081TIP3 OH275865 6.698 3.581 14.216 0.4830 0.4749 0.0134 + 7081TIP3 H175866 6.736 3.521 14.151 0.9275 0.9575 -0.1813 + 7081TIP3 H275867 6.687 3.527 14.295 -1.5913 -0.5474 -0.9093 + 7082TIP3 OH275868 7.741 8.795 9.768 -0.1714 -0.1976 0.1421 + 7082TIP3 H175869 7.729 8.813 9.674 0.7226 0.8459 0.2044 + 7082TIP3 H275870 7.831 8.822 9.786 -0.2545 -0.6163 1.2611 + 7083TIP3 OH275871 2.252 2.182 11.820 -0.6868 -0.2452 -0.0938 + 7083TIP3 H175872 2.274 2.132 11.899 1.4520 1.8277 0.7650 + 7083TIP3 H275873 2.225 2.268 11.853 0.4127 0.7291 -1.5537 + 7084TIP3 OH275874 1.272 11.128 8.599 -0.0196 -0.3145 -0.0951 + 7084TIP3 H175875 1.247 11.133 8.691 1.1618 -1.1796 0.2858 + 7084TIP3 H275876 1.197 11.087 8.556 0.3554 -2.1162 0.8844 + 7085TIP3 OH275877 6.165 10.203 8.154 0.6252 -0.2138 0.6558 + 7085TIP3 H175878 6.127 10.270 8.210 1.9535 0.5465 0.6927 + 7085TIP3 H275879 6.203 10.252 8.081 -0.1277 -1.0989 -0.3624 + 7086TIP3 OH275880 3.815 10.809 9.052 -0.6241 0.2743 0.0371 + 7086TIP3 H175881 3.836 10.731 8.999 0.9599 1.2234 -0.7911 + 7086TIP3 H275882 3.735 10.843 9.013 -0.4407 -0.0375 -0.6291 + 7087TIP3 OH275883 9.982 10.655 10.725 -0.3866 0.0095 0.1429 + 7087TIP3 H175884 9.889 10.643 10.707 -0.0384 -1.9713 -0.5917 + 7087TIP3 H275885 9.996 10.614 10.810 -0.4927 2.0542 1.2191 + 7088TIP3 OH275886 3.995 6.748 10.115 0.2702 0.7677 -0.6150 + 7088TIP3 H175887 3.918 6.718 10.067 -0.0399 0.7294 -0.1022 + 7088TIP3 H275888 4.066 6.690 10.086 -0.3751 -0.6800 0.5771 + 7089TIP3 OH275889 1.274 0.344 11.116 0.2654 0.1648 -0.1007 + 7089TIP3 H175890 1.281 0.322 11.023 -0.2916 -2.0785 0.3323 + 7089TIP3 H275891 1.339 0.414 11.130 2.1857 -1.2229 -1.6414 + 7090TIP3 OH275892 11.530 11.013 13.285 -0.6330 0.2465 0.0281 + 7090TIP3 H175893 11.611 11.021 13.337 1.6335 -1.9700 -2.7984 + 7090TIP3 H275894 11.509 11.102 13.259 1.2527 0.8704 0.4371 + 7091TIP3 OH275895 8.802 8.224 7.608 -0.3812 -0.1315 0.2988 + 7091TIP3 H175896 8.742 8.151 7.625 1.0620 -1.1723 1.1775 + 7091TIP3 H275897 8.759 8.274 7.538 -1.1273 -2.1871 -0.8218 + 7092TIP3 OH275898 6.165 7.476 14.126 0.4141 0.5667 0.5456 + 7092TIP3 H175899 6.169 7.423 14.046 1.9496 0.0607 0.9334 + 7092TIP3 H275900 6.098 7.433 14.180 -0.5851 0.8715 -0.4070 + 7093TIP3 OH275901 3.192 0.112 14.225 -0.7919 -0.3418 0.0189 + 7093TIP3 H175902 3.270 0.076 14.181 -0.1799 0.7396 0.1987 + 7093TIP3 H275903 3.227 0.165 14.296 -1.5463 2.2764 -1.4284 + 7094TIP3 OH275904 2.969 7.303 10.691 0.2786 -0.0732 -0.1601 + 7094TIP3 H175905 3.038 7.253 10.735 1.4551 0.8880 -0.8451 + 7094TIP3 H275906 2.887 7.266 10.724 1.1184 -0.9892 0.9680 + 7095TIP3 OH275907 0.408 2.613 8.274 0.0937 -0.4363 -0.0317 + 7095TIP3 H175908 0.313 2.617 8.269 0.1034 -1.5377 -2.8448 + 7095TIP3 H275909 0.437 2.701 8.248 -0.1088 0.1267 1.5451 + 7096TIP3 OH275910 11.222 7.206 13.025 0.9113 -0.5566 0.2280 + 7096TIP3 H175911 11.258 7.132 13.074 1.8103 -0.8883 -0.8866 + 7096TIP3 H275912 11.129 7.184 13.016 0.6137 -0.2529 2.1350 + 7097TIP3 OH275913 6.482 5.421 9.909 -0.5941 -0.3546 -0.3808 + 7097TIP3 H175914 6.484 5.516 9.902 1.0678 -0.2762 0.7496 + 7097TIP3 H275915 6.417 5.394 9.843 -2.0403 1.6073 0.1330 + 7098TIP3 OH275916 9.617 0.399 12.557 0.4154 0.0841 -0.4580 + 7098TIP3 H175917 9.599 0.394 12.463 1.2717 -1.2640 -0.5757 + 7098TIP3 H275918 9.619 0.307 12.586 2.4032 0.3566 0.4169 + 7099TIP3 OH275919 2.547 10.067 9.841 0.3966 0.4539 0.3958 + 7099TIP3 H175920 2.569 10.158 9.819 -1.1422 0.8044 0.1890 + 7099TIP3 H275921 2.575 10.016 9.765 -1.6401 1.2057 -0.9524 + 7100TIP3 OH275922 5.835 10.814 10.927 -0.2593 0.2923 0.6470 + 7100TIP3 H175923 5.832 10.718 10.922 -1.2737 0.3301 0.3436 + 7100TIP3 H275924 5.789 10.836 11.008 -1.2905 0.5791 -0.0057 + 7101TIP3 OH275925 5.313 3.538 12.151 0.2124 0.1449 0.0221 + 7101TIP3 H175926 5.311 3.482 12.229 0.2551 -3.2124 -2.1495 + 7101TIP3 H275927 5.233 3.514 12.103 2.0291 -0.8819 -2.7397 + 7102TIP3 OH275928 6.528 11.201 9.017 -0.2823 -0.1439 0.2485 + 7102TIP3 H175929 6.608 11.248 8.993 -0.7950 0.2555 -0.6935 + 7102TIP3 H275930 6.539 11.182 9.110 0.1100 1.5024 0.5674 + 7103TIP3 OH275931 3.250 4.171 8.497 -0.2353 0.0005 -0.5030 + 7103TIP3 H175932 3.262 4.081 8.529 -2.0137 -0.2256 -0.3403 + 7103TIP3 H275933 3.295 4.173 8.412 1.0970 -0.5784 0.1599 + 7104TIP3 OH275934 9.040 9.974 13.324 -0.0130 0.4016 -0.2433 + 7104TIP3 H175935 8.975 10.010 13.385 -0.8646 -1.2472 -0.1213 + 7104TIP3 H275936 9.124 10.001 13.360 -0.5558 0.8261 0.7525 + 7105TIP3 OH275937 5.716 1.351 10.607 0.0240 -0.0158 -0.0096 + 7105TIP3 H175938 5.653 1.389 10.546 -0.2213 0.2510 0.4042 + 7105TIP3 H275939 5.792 1.410 10.603 0.0655 -0.0832 -0.1749 + 7106TIP3 OH275940 0.816 2.148 13.068 0.2566 -0.1346 -0.3147 + 7106TIP3 H175941 0.728 2.113 13.053 0.4352 -0.8257 0.1411 + 7106TIP3 H275942 0.850 2.094 13.140 1.0467 0.1329 -0.4807 + 7107TIP3 OH275943 4.147 4.223 13.084 -0.0202 -0.0478 0.3907 + 7107TIP3 H175944 4.202 4.296 13.053 0.6548 -0.7879 -0.1935 + 7107TIP3 H275945 4.202 4.146 13.073 -1.0625 -0.7662 0.1457 + 7108TIP3 OH275946 5.856 9.856 7.105 0.5180 0.1616 -0.0714 + 7108TIP3 H175947 5.901 9.937 7.080 0.2552 0.4373 0.3260 + 7108TIP3 H275948 5.848 9.807 7.024 0.5975 0.5818 -0.3388 + 7109TIP3 OH275949 11.513 5.747 10.004 0.3779 0.0719 -0.5006 + 7109TIP3 H175950 11.481 5.802 10.075 1.2274 -1.1600 0.9040 + 7109TIP3 H275951 11.435 5.704 9.969 -0.0026 0.3762 -0.0306 + 7110TIP3 OH275952 10.195 0.980 13.451 0.3859 0.5231 0.3322 + 7110TIP3 H175953 10.136 1.055 13.457 0.8172 0.8134 1.0368 + 7110TIP3 H275954 10.163 0.920 13.518 -0.0911 -0.0374 -0.3731 + 7111TIP3 OH275955 4.290 8.403 9.715 -0.3591 0.0908 -0.7064 + 7111TIP3 H175956 4.240 8.445 9.645 0.0943 0.2529 -0.9333 + 7111TIP3 H275957 4.313 8.474 9.775 0.7645 0.2393 -1.3056 + 7112TIP3 OH275958 1.969 2.399 8.255 0.6106 -0.0337 0.2218 + 7112TIP3 H175959 1.895 2.457 8.271 -0.8148 -1.3640 -1.1040 + 7112TIP3 H275960 2.046 2.456 8.257 -0.2385 1.1681 3.0792 + 7113TIP3 OH275961 7.547 1.572 10.425 -0.6889 0.0802 -0.1069 + 7113TIP3 H175962 7.459 1.601 10.401 -0.5580 1.1393 0.6375 + 7113TIP3 H275963 7.602 1.648 10.411 0.0348 -0.4246 -0.0661 + 7114TIP3 OH275964 3.511 9.084 12.213 0.3176 0.4710 0.0828 + 7114TIP3 H175965 3.539 9.046 12.129 -0.4416 0.0157 0.0217 + 7114TIP3 H275966 3.465 9.013 12.257 -0.5196 1.1088 0.2691 + 7115TIP3 OH275967 3.356 7.749 10.899 0.1833 -0.0152 0.1050 + 7115TIP3 H175968 3.301 7.674 10.877 -0.6757 -0.2284 2.6144 + 7115TIP3 H275969 3.444 7.722 10.873 -0.7569 0.5074 -4.4037 + 7116TIP3 OH275970 6.917 2.935 10.098 0.2725 -0.0466 -0.4006 + 7116TIP3 H175971 7.006 2.939 10.134 0.1352 1.1610 -0.1316 + 7116TIP3 H275972 6.919 2.995 10.024 -0.3888 0.1963 -0.2278 + 7117TIP3 OH275973 3.924 8.204 7.426 -0.6539 0.5998 0.0497 + 7117TIP3 H175974 3.967 8.119 7.421 -0.6216 0.6132 0.1064 + 7117TIP3 H275975 3.871 8.199 7.505 -1.6277 0.1764 -0.6105 + 7118TIP3 OH275976 6.905 4.573 9.425 -0.1999 0.1468 -0.1314 + 7118TIP3 H175977 6.998 4.589 9.408 -0.0806 -0.8064 -0.4157 + 7118TIP3 H275978 6.863 4.657 9.410 0.7484 0.8569 0.9899 + 7119TIP3 OH275979 7.807 6.928 10.903 0.6111 -0.0830 -0.8723 + 7119TIP3 H175980 7.874 6.864 10.925 -0.2388 -1.0562 -1.0027 + 7119TIP3 H275981 7.823 7.001 10.962 2.0526 -0.0939 -1.2111 + 7120TIP3 OH275982 1.597 11.432 9.836 -0.4443 0.0586 -0.0728 + 7120TIP3 H175983 1.605 11.460 9.927 0.9884 -1.4804 0.3042 + 7120TIP3 H275984 1.575 11.513 9.789 -0.4567 1.0242 1.5076 + 7121TIP3 OH275985 1.279 6.967 11.041 -0.4124 0.6263 0.0090 + 7121TIP3 H175986 1.344 6.975 11.112 -0.3344 -1.0430 0.1548 + 7121TIP3 H275987 1.325 7.002 10.964 0.7071 -0.5590 0.1005 + 7122TIP3 OH275988 4.087 8.172 9.694 -0.3614 0.1150 0.1928 + 7122TIP3 H175989 4.070 8.134 9.608 0.0505 -2.1405 1.0304 + 7122TIP3 H275990 4.139 8.250 9.676 1.2885 -1.2846 -1.5630 + 7123TIP3 OH275991 11.305 1.917 9.210 0.6629 -0.3401 -0.8380 + 7123TIP3 H175992 11.232 1.869 9.170 0.2802 -0.9855 0.5944 + 7123TIP3 H275993 11.382 1.863 9.191 0.3659 -1.0626 -0.0413 + 7124TIP3 OH275994 2.055 2.290 11.500 0.1690 0.0022 0.2468 + 7124TIP3 H175995 2.033 2.204 11.535 0.8828 0.8700 3.1672 + 7124TIP3 H275996 2.146 2.305 11.527 -0.1163 1.8690 0.3510 + 7125TIP3 OH275997 8.883 4.447 12.030 -0.2883 -0.3036 -0.1190 + 7125TIP3 H175998 8.913 4.535 12.008 0.8661 -0.8681 -0.8878 + 7125TIP3 H275999 8.789 4.448 12.010 -0.3933 0.8934 0.3665 + 7126TIP3 OH276000 6.025 9.750 9.346 -0.2707 -0.0153 0.2392 + 7126TIP3 H176001 6.095 9.758 9.281 -1.2316 -1.6703 -1.0807 + 7126TIP3 H276002 6.049 9.811 9.415 2.0317 0.0732 -0.5638 + 7127TIP3 OH276003 9.814 0.956 7.792 -0.0729 -0.0905 0.2344 + 7127TIP3 H176004 9.868 0.937 7.716 -1.4707 1.7597 -1.3309 + 7127TIP3 H276005 9.769 0.874 7.812 0.6479 -0.7099 -0.6397 + 7128TIP3 OH276006 8.070 10.994 10.462 -0.2318 0.4335 0.2945 + 7128TIP3 H176007 8.076 11.073 10.408 -0.9452 1.3291 1.4703 + 7128TIP3 H276008 8.087 11.025 10.551 1.4172 -1.0952 0.5625 + 7129TIP3 OH276009 5.774 6.719 10.486 -0.2083 0.0098 -0.2487 + 7129TIP3 H176010 5.695 6.730 10.538 -0.3428 1.0286 -0.6441 + 7129TIP3 H276011 5.744 6.672 10.407 -0.4616 0.5700 -0.4892 + 7130TIP3 OH276012 1.812 0.296 13.275 -0.3124 -0.2784 0.0895 + 7130TIP3 H176013 1.894 0.291 13.226 -0.5022 -1.2858 -0.1329 + 7130TIP3 H276014 1.810 0.386 13.309 0.7418 -0.1577 -0.1407 + 7131TIP3 OH276015 3.314 7.230 9.248 -0.3491 0.0167 -0.0007 + 7131TIP3 H176016 3.348 7.264 9.330 0.6291 0.9511 -0.7618 + 7131TIP3 H276017 3.277 7.145 9.270 0.9794 -0.2888 1.1934 + 7132TIP3 OH276018 6.308 9.815 11.042 -0.2711 -0.1590 -0.6904 + 7132TIP3 H176019 6.295 9.904 11.009 -0.2410 -0.2514 -0.9510 + 7132TIP3 H276020 6.400 9.796 11.022 0.6646 0.9060 2.1042 + 7133TIP3 OH276021 8.374 6.067 13.531 0.0504 -0.0017 0.4346 + 7133TIP3 H176022 8.364 5.990 13.587 -3.1706 0.2572 0.4306 + 7133TIP3 H276023 8.332 6.043 13.449 0.8416 1.0929 -0.3336 + 7134TIP3 OH276024 0.893 8.384 12.944 0.5238 0.0061 0.4536 + 7134TIP3 H176025 0.817 8.359 12.890 1.0341 3.4196 -2.1725 + 7134TIP3 H276026 0.860 8.453 13.002 1.0779 -0.2694 1.1126 + 7135TIP3 OH276027 3.081 8.152 8.366 -0.3316 0.0854 0.2741 + 7135TIP3 H176028 3.065 8.078 8.308 1.4729 1.0670 -1.6020 + 7135TIP3 H276029 2.993 8.183 8.389 -1.1485 -2.7606 1.4312 + 7136TIP3 OH276030 4.438 3.394 11.148 0.2088 -0.4940 -0.5286 + 7136TIP3 H176031 4.424 3.316 11.093 -0.5273 -0.2730 -0.6681 + 7136TIP3 H276032 4.479 3.457 11.089 -0.6954 -0.2131 -0.8853 + 7137TIP3 OH276033 3.177 8.519 13.069 -0.1630 -0.2276 -0.2720 + 7137TIP3 H176034 3.254 8.526 13.125 0.3291 -0.4223 -0.9234 + 7137TIP3 H276035 3.161 8.608 13.038 -1.3323 0.1852 1.3287 + 7138TIP3 OH276036 2.671 6.538 14.069 -0.1880 -0.0873 0.3053 + 7138TIP3 H176037 2.760 6.548 14.102 0.3028 0.3340 -1.0894 + 7138TIP3 H276038 2.670 6.451 14.030 -0.0298 0.3390 -0.6810 + 7139TIP3 OH276039 4.650 3.534 11.038 0.5357 0.2808 0.1301 + 7139TIP3 H176040 4.720 3.590 11.004 2.0748 -1.8808 -0.4697 + 7139TIP3 H276041 4.617 3.487 10.961 1.3289 -1.7503 0.9499 + 7140TIP3 OH276042 7.381 1.392 13.007 0.1308 -0.6743 0.2617 + 7140TIP3 H176043 7.446 1.338 12.962 1.0192 1.2376 -0.8548 + 7140TIP3 H276044 7.432 1.450 13.064 -0.6688 0.0369 0.2753 + 7141TIP3 OH276045 2.621 9.595 9.669 -0.2678 -0.6055 -0.1282 + 7141TIP3 H176046 2.649 9.519 9.721 -0.7855 0.3196 1.6089 + 7141TIP3 H276047 2.701 9.644 9.653 -0.2450 -0.2405 0.9760 + 7142TIP3 OH276048 7.976 3.034 7.442 0.0223 0.3997 0.4656 + 7142TIP3 H176049 7.939 3.078 7.365 1.8783 1.7872 0.2839 + 7142TIP3 H276050 7.940 2.946 7.439 -2.0388 1.2055 -0.4802 + 7143TIP3 OH276051 6.402 9.366 11.781 -0.2469 -0.6076 -0.3801 + 7143TIP3 H176052 6.444 9.284 11.754 -0.4466 -0.8675 0.0919 + 7143TIP3 H276053 6.310 9.343 11.791 0.0773 -1.0483 2.4505 + 7144TIP3 OH276054 2.308 7.881 12.327 0.1161 -0.2672 0.0880 + 7144TIP3 H176055 2.250 7.860 12.400 2.1230 -1.0362 1.5372 + 7144TIP3 H276056 2.288 7.815 12.261 -0.4109 -0.7407 0.7066 + 7145TIP3 OH276057 10.559 0.545 11.146 0.2412 -0.1709 0.9036 + 7145TIP3 H176058 10.643 0.571 11.183 -0.2749 -0.0496 2.0527 + 7145TIP3 H276059 10.536 0.616 11.086 1.4802 -0.7618 -0.3230 + 7146TIP3 OH276060 10.563 0.618 9.473 0.8525 -0.1658 0.0064 + 7146TIP3 H176061 10.489 0.661 9.431 1.7975 1.0840 -0.4234 + 7146TIP3 H276062 10.537 0.526 9.478 -0.6156 0.2009 -0.3637 + 7147TIP3 OH276063 1.799 4.550 9.211 0.4574 -0.1233 0.6617 + 7147TIP3 H176064 1.737 4.521 9.145 0.6907 -0.1675 0.4582 + 7147TIP3 H276065 1.882 4.557 9.164 0.7681 -0.7946 1.1042 + 7148TIP3 OH276066 3.008 8.008 12.445 -0.3929 0.3106 0.3428 + 7148TIP3 H176067 2.914 8.009 12.463 -0.3455 0.6532 0.5796 + 7148TIP3 H276068 3.015 8.021 12.351 -0.6240 -0.8748 0.1439 + 7149TIP3 OH276069 8.901 5.431 11.522 0.1537 -0.3817 0.5346 + 7149TIP3 H176070 8.996 5.441 11.517 0.3258 -2.1610 -0.7096 + 7149TIP3 H276071 8.888 5.357 11.581 -0.5107 0.2498 1.2038 + 7150TIP3 OH276072 6.810 6.840 9.238 0.0557 0.1554 -0.2358 + 7150TIP3 H176073 6.815 6.811 9.147 0.8069 0.6603 -0.3713 + 7150TIP3 H276074 6.786 6.933 9.233 0.4577 0.2801 0.0577 + 7151TIP3 OH276075 6.816 10.857 14.072 -0.0836 -0.1419 -0.1736 + 7151TIP3 H176076 6.887 10.876 14.011 1.5622 -1.0900 1.3519 + 7151TIP3 H276077 6.769 10.784 14.032 -0.0166 0.2945 -1.0655 + 7152TIP3 OH276078 2.024 9.030 9.107 -0.4711 -0.0757 -0.3709 + 7152TIP3 H176079 2.119 9.015 9.104 -0.4767 -0.1078 -0.3954 + 7152TIP3 H276080 1.989 8.955 9.155 -0.1473 1.5834 2.7484 + 7153TIP3 OH276081 5.545 1.205 11.541 -0.0035 -0.7288 -0.8070 + 7153TIP3 H176082 5.583 1.199 11.453 0.2236 -1.6902 -0.6568 + 7153TIP3 H276083 5.470 1.146 11.538 -1.6960 1.3169 -1.1762 + 7154TIP3 OH276084 1.041 6.708 12.553 -0.5064 0.0432 -0.2716 + 7154TIP3 H176085 1.009 6.763 12.625 0.3353 0.0768 0.0847 + 7154TIP3 H276086 0.975 6.719 12.484 -1.0537 0.4221 0.2972 + 7155TIP3 OH276087 9.424 0.532 8.362 0.1633 0.2403 0.2886 + 7155TIP3 H176088 9.355 0.557 8.423 1.2821 3.5377 0.3897 + 7155TIP3 H276089 9.505 0.561 8.403 1.4518 -1.6010 -0.7815 + 7156TIP3 OH276090 4.092 9.515 11.276 0.0692 0.1722 -0.4816 + 7156TIP3 H176091 4.033 9.548 11.209 2.1601 1.4631 -1.7727 + 7156TIP3 H276092 4.170 9.487 11.229 0.8520 -0.7447 1.2415 + 7157TIP3 OH276093 5.029 10.613 11.477 0.2433 -0.3464 0.3561 + 7157TIP3 H176094 5.011 10.680 11.411 0.3229 -0.3058 0.3754 + 7157TIP3 H276095 4.976 10.537 11.450 2.7323 -1.5114 -1.6491 + 7158TIP3 OH276096 0.837 2.946 8.561 -0.7127 0.0251 0.1547 + 7158TIP3 H176097 0.752 2.979 8.590 -1.2399 -2.0868 1.2222 + 7158TIP3 H276098 0.817 2.865 8.513 0.6653 -0.2765 0.0282 + 7159TIP3 OH276099 10.893 8.745 11.429 -0.0117 -0.2834 -0.1099 + 7159TIP3 H176100 10.921 8.718 11.341 -0.2530 0.0478 -0.2894 + 7159TIP3 H276101 10.830 8.815 11.414 -0.3268 -0.4707 0.3196 + 7160TIP3 OH276102 4.773 2.387 14.137 -0.4253 0.1555 -0.4877 + 7160TIP3 H176103 4.833 2.313 14.124 -0.2156 0.3185 -0.4503 + 7160TIP3 H276104 4.737 2.405 14.050 -0.1890 0.2539 -0.5657 + 7161TIP3 OH276105 4.981 10.151 7.463 -0.0562 0.7115 -0.7277 + 7161TIP3 H176106 5.042 10.119 7.530 -2.8720 -0.7465 1.3512 + 7161TIP3 H276107 4.993 10.091 7.390 1.5186 0.9560 -0.7123 + 7162TIP3 OH276108 4.566 2.922 8.983 -0.1224 -0.3878 0.5805 + 7162TIP3 H176109 4.506 2.972 9.039 1.0655 -0.5127 2.0216 + 7162TIP3 H276110 4.619 2.870 9.044 1.9976 0.3154 -0.5355 + 7163TIP3 OH276111 1.431 5.415 10.893 -0.1260 -0.7736 -0.0023 + 7163TIP3 H176112 1.476 5.351 10.839 0.8997 -0.0587 -0.0118 + 7163TIP3 H276113 1.338 5.392 10.885 0.1426 -1.6229 -0.8141 + 7164TIP3 OH276114 3.899 6.713 9.393 0.5563 -0.3625 -0.2577 + 7164TIP3 H176115 3.975 6.713 9.452 0.7589 -0.0360 -0.5126 + 7164TIP3 H276116 3.825 6.736 9.449 0.8826 0.8338 -0.2848 + 7165TIP3 OH276117 2.044 6.517 8.654 0.3877 -0.0643 0.1681 + 7165TIP3 H176118 1.953 6.540 8.635 0.3447 -0.8800 -0.6404 + 7165TIP3 H276119 2.073 6.468 8.578 0.5779 -2.4017 1.6383 + 7166TIP3 OH276120 11.531 8.360 14.586 0.0607 -0.3435 0.3880 + 7166TIP3 H176121 11.482 8.377 14.666 -0.6290 0.6687 -0.2276 + 7166TIP3 H276122 11.523 8.265 14.572 -2.4975 -0.1102 -0.1581 + 7167TIP3 OH276123 4.842 10.046 13.370 -0.1734 0.3973 -0.7547 + 7167TIP3 H176124 4.879 10.082 13.289 -0.4894 0.6990 -0.7665 + 7167TIP3 H276125 4.748 10.066 13.364 0.0427 2.0231 0.5020 + 7168TIP3 OH276126 1.186 8.321 8.117 0.1468 0.0347 0.2492 + 7168TIP3 H176127 1.268 8.307 8.070 -0.8559 1.1057 -1.9293 + 7168TIP3 H276128 1.145 8.235 8.119 0.7006 -0.2371 0.1563 + 7169TIP3 OH276129 7.228 5.425 12.713 -0.2474 -0.0465 0.2208 + 7169TIP3 H176130 7.312 5.388 12.686 -0.3739 -0.6677 0.6504 + 7169TIP3 H276131 7.250 5.509 12.752 0.2944 -0.6190 1.2036 + 7170TIP3 OH276132 -0.010 4.250 10.055 0.0950 -0.3138 0.1565 + 7170TIP3 H176133 0.078 4.218 10.073 0.0970 -0.1006 0.5294 + 7170TIP3 H276134 -0.031 4.306 10.130 0.2150 0.8025 -0.6127 + 7171TIP3 OH276135 5.676 7.138 11.965 0.1048 0.5394 0.0804 + 7171TIP3 H176136 5.757 7.127 11.915 -0.1811 -0.9697 -0.1045 + 7171TIP3 H276137 5.606 7.121 11.901 -0.2955 -0.2257 0.7059 + 7172TIP3 OH276138 2.903 3.010 11.224 -0.5316 -0.2444 0.6341 + 7172TIP3 H176139 2.901 3.010 11.320 0.2845 -0.1000 0.6601 + 7172TIP3 H276140 2.986 2.968 11.202 0.7818 2.4205 0.0693 + 7173TIP3 OH276141 9.713 4.014 13.602 0.3928 -0.5222 -0.1823 + 7173TIP3 H176142 9.682 3.924 13.593 1.1143 -0.7393 -0.5388 + 7173TIP3 H276143 9.656 4.052 13.670 -0.0212 -1.1923 -0.1426 + 7174TIP3 OH276144 0.449 8.226 9.037 0.0137 -0.3122 -0.5206 + 7174TIP3 H176145 0.375 8.246 8.979 -2.6124 3.9586 3.5553 + 7174TIP3 H276146 0.414 8.164 9.101 0.4252 0.3912 0.4254 + 7175TIP3 OH276147 4.551 9.260 14.077 0.3951 -0.1290 -0.1067 + 7175TIP3 H176148 4.490 9.286 14.146 -0.5977 -0.3674 -0.8589 + 7175TIP3 H276149 4.637 9.266 14.117 -0.1579 -0.2902 1.1603 + 7176TIP3 OH276150 6.625 3.649 11.373 -0.0688 -0.1754 0.1379 + 7176TIP3 H176151 6.704 3.616 11.418 0.5929 -0.3535 -1.1177 + 7176TIP3 H276152 6.622 3.742 11.397 -0.4441 -0.5197 1.5397 + 7177TIP3 OH276153 1.037 10.235 9.444 0.4805 -0.3903 0.2293 + 7177TIP3 H176154 0.991 10.306 9.489 2.0348 1.0038 -0.2937 + 7177TIP3 H276155 0.968 10.186 9.400 -0.5717 1.4890 -0.3532 + 7178TIP3 OH276156 7.389 6.126 13.533 -0.5111 0.3714 -0.4310 + 7178TIP3 H176157 7.482 6.111 13.516 -0.3948 1.2101 -0.5552 + 7178TIP3 H276158 7.344 6.072 13.468 -0.0961 0.9933 -1.2477 + 7179TIP3 OH276159 2.008 5.443 11.153 0.2298 -0.0122 -0.2773 + 7179TIP3 H176160 1.945 5.505 11.115 0.3895 0.5671 0.3758 + 7179TIP3 H276161 2.047 5.491 11.226 0.3474 -0.8975 0.2583 + 7180TIP3 OH276162 9.458 10.766 10.205 -0.3734 -0.1611 0.5742 + 7180TIP3 H176163 9.438 10.799 10.118 1.5109 -0.9586 -0.2266 + 7180TIP3 H276164 9.382 10.790 10.258 -1.5977 0.2929 -1.2806 + 7181TIP3 OH276165 6.920 2.674 9.217 0.4825 -0.3764 -0.0878 + 7181TIP3 H176166 6.929 2.659 9.311 0.0280 1.2655 0.2585 + 7181TIP3 H276167 6.826 2.667 9.200 0.4646 0.1749 -0.2418 + 7182TIP3 OH276168 9.385 6.429 12.903 0.5328 0.1532 -0.0639 + 7182TIP3 H176169 9.365 6.492 12.973 -2.0817 -0.4112 -0.2246 + 7182TIP3 H276170 9.370 6.344 12.943 -1.0135 -0.1764 -1.2950 + 7183TIP3 OH276171 6.759 3.750 12.202 0.1082 -0.3857 0.0527 + 7183TIP3 H176172 6.750 3.837 12.163 1.6192 -0.2879 -0.1658 + 7183TIP3 H276173 6.731 3.761 12.293 -1.4266 -0.1152 -0.4257 + 7184TIP3 OH276174 5.267 6.656 12.257 0.3904 -0.1134 -0.7190 + 7184TIP3 H176175 5.220 6.583 12.215 0.2675 -0.4749 0.0415 + 7184TIP3 H276176 5.320 6.693 12.186 -2.5848 1.6637 -2.2252 + 7185TIP3 OH276177 9.409 10.023 8.221 0.5231 -0.2065 0.4683 + 7185TIP3 H176178 9.412 9.943 8.169 -0.6027 0.5395 -0.8462 + 7185TIP3 H276179 9.486 10.073 8.193 0.3300 -0.1352 0.0492 + 7186TIP3 OH276180 0.554 10.860 10.999 0.3996 0.2046 -0.1216 + 7186TIP3 H176181 0.609 10.910 10.939 0.7562 -0.8004 -0.6664 + 7186TIP3 H276182 0.472 10.908 11.003 0.3876 0.3249 -1.3754 + 7187TIP3 OH276183 0.165 8.067 10.912 -0.0056 0.2730 -0.1703 + 7187TIP3 H176184 0.122 8.018 10.842 -0.4948 -1.3267 1.1947 + 7187TIP3 H276185 0.193 8.149 10.870 0.1074 -0.7974 -2.3175 + 7188TIP3 OH276186 3.082 11.070 12.075 -0.4141 0.1656 -0.8937 + 7188TIP3 H176187 3.052 11.136 12.137 0.0841 -1.0383 0.6868 + 7188TIP3 H276188 3.036 10.990 12.102 0.1511 -0.4835 -1.8071 + 7189TIP3 OH276189 10.624 11.223 11.386 0.4117 0.3281 0.6498 + 7189TIP3 H176190 10.531 11.244 11.380 -0.0768 -1.5439 0.9766 + 7189TIP3 H276191 10.669 11.304 11.362 -1.2902 1.3451 0.7589 + 7190TIP3 OH276192 6.502 1.760 11.067 -0.4931 -0.0890 -0.2335 + 7190TIP3 H176193 6.471 1.670 11.058 2.4831 -1.6789 3.0385 + 7190TIP3 H276194 6.435 1.804 11.120 -0.4674 -1.4064 0.9362 + 7191TIP3 OH276195 7.519 2.740 7.998 0.2601 0.8601 0.1002 + 7191TIP3 H176196 7.523 2.686 8.076 -1.9700 0.3132 -0.0976 + 7191TIP3 H276197 7.561 2.687 7.930 -2.5036 -1.0859 -0.2599 + 7192TIP3 OH276198 7.370 10.028 11.853 -0.0839 -0.2906 0.0627 + 7192TIP3 H176199 7.358 9.938 11.824 0.1127 -0.2634 -0.1074 + 7192TIP3 H276200 7.462 10.047 11.836 0.3055 -0.6070 1.6697 + 7193TIP3 OH276201 8.554 9.907 13.618 0.0445 0.0840 0.0762 + 7193TIP3 H176202 8.617 9.968 13.580 -2.1701 1.9819 -0.7166 + 7193TIP3 H276203 8.579 9.822 13.582 0.1624 1.2731 -2.9085 + 7194TIP3 OH276204 7.473 2.930 11.046 0.1121 0.3746 0.2354 + 7194TIP3 H176205 7.479 2.995 11.116 -0.3619 1.2932 -0.5552 + 7194TIP3 H276206 7.509 2.974 10.969 -0.6677 -0.1148 -0.4254 + 7195TIP3 OH276207 5.531 1.510 8.840 0.2258 0.1058 0.1819 + 7195TIP3 H176208 5.538 1.542 8.750 -0.1663 -0.1344 0.0670 + 7195TIP3 H276209 5.454 1.453 8.840 2.9915 -4.1211 -0.6018 + 7196TIP3 OH276210 6.056 4.956 7.713 0.1424 0.3044 0.5150 + 7196TIP3 H176211 6.049 4.861 7.719 0.3125 0.3745 2.7874 + 7196TIP3 H276212 5.968 4.985 7.687 0.3370 -0.4886 -1.1360 + 7197TIP3 OH276213 10.011 10.289 9.736 0.7038 0.2384 0.6771 + 7197TIP3 H176214 9.987 10.273 9.645 -0.4561 1.6194 0.7151 + 7197TIP3 H276215 10.035 10.381 9.739 1.3491 0.0573 1.6568 + 7198TIP3 OH276216 8.327 5.055 12.280 -0.0354 0.1577 0.6531 + 7198TIP3 H176217 8.353 4.989 12.216 0.3915 1.4748 -0.5856 + 7198TIP3 H276218 8.234 5.068 12.263 0.2229 1.0087 -0.2235 + 7199TIP3 OH276219 8.158 11.539 7.264 0.0903 -0.9141 -0.3439 + 7199TIP3 H176220 8.172 11.514 7.173 -0.1465 -1.0587 -0.3431 + 7199TIP3 H276221 8.065 11.520 7.280 -0.3636 0.9319 -0.6312 + 7200TIP3 OH276222 4.924 5.742 7.918 0.0512 0.1535 -0.1442 + 7200TIP3 H176223 4.922 5.797 7.840 1.9078 0.6289 0.0955 + 7200TIP3 H276224 4.894 5.799 7.989 0.5335 0.4077 -0.1433 + 7201TIP3 OH276225 10.234 0.192 11.649 -0.1719 -0.1566 -0.4060 + 7201TIP3 H176226 10.289 0.213 11.573 0.2452 -0.3658 -0.1718 + 7201TIP3 H276227 10.146 0.219 11.624 -0.1642 -0.8649 -1.2388 + 7202TIP3 OH276228 5.495 11.013 7.884 -0.3505 -0.4162 1.1596 + 7202TIP3 H176229 5.476 10.932 7.836 -0.2661 0.0377 0.3336 + 7202TIP3 H276230 5.409 11.042 7.916 -0.6922 0.2079 -0.2597 + 7203TIP3 OH276231 4.853 7.896 10.506 -0.2213 0.2311 -0.0817 + 7203TIP3 H176232 4.886 7.986 10.507 0.7282 -0.0962 0.8005 + 7203TIP3 H276233 4.871 7.864 10.595 -2.7751 -0.0544 0.3928 + 7204TIP3 OH276234 5.873 3.118 13.031 0.1552 -0.0422 -0.0817 + 7204TIP3 H176235 5.965 3.092 13.029 0.7892 2.0283 -0.3498 + 7204TIP3 H276236 5.867 3.189 12.967 -1.2346 1.0409 1.1716 + 7205TIP3 OH276237 6.243 3.014 10.225 0.0740 0.4677 0.3232 + 7205TIP3 H176238 6.274 3.033 10.136 -0.4935 2.1547 0.4486 + 7205TIP3 H276239 6.315 3.041 10.281 0.4528 -0.6470 0.4054 + 7206TIP3 OH276240 10.253 6.235 11.828 0.4170 0.1749 -0.0289 + 7206TIP3 H176241 10.254 6.217 11.922 -0.4433 1.2013 0.2001 + 7206TIP3 H276242 10.173 6.286 11.815 0.5101 0.0175 -1.3263 + 7207TIP3 OH276243 9.232 8.661 10.640 -0.2708 0.4766 -0.0857 + 7207TIP3 H176244 9.166 8.724 10.611 -1.0057 -0.5777 -0.7917 + 7207TIP3 H276245 9.188 8.610 10.708 -0.6303 -1.0085 -1.3758 + 7208TIP3 OH276246 0.295 8.865 10.531 0.1022 0.0054 -0.6451 + 7208TIP3 H176247 0.307 8.807 10.456 -1.5150 0.5493 -1.3814 + 7208TIP3 H276248 0.318 8.812 10.607 -0.2338 -1.2360 -1.3833 + 7209TIP3 OH276249 1.325 2.400 10.876 0.1807 -0.1250 -0.1112 + 7209TIP3 H176250 1.411 2.358 10.883 0.3555 0.2480 0.0203 + 7209TIP3 H276251 1.293 2.404 10.966 -0.3007 -0.9237 -0.2397 + 7210TIP3 OH276252 6.229 9.061 9.190 0.5510 0.1235 0.2846 + 7210TIP3 H176253 6.157 9.033 9.246 -1.6619 0.4839 -2.1718 + 7210TIP3 H276254 6.230 9.157 9.200 2.2491 -0.0011 1.9590 + 7211TIP3 OH276255 6.730 6.682 12.269 -0.7115 0.0042 0.2767 + 7211TIP3 H176256 6.715 6.593 12.238 1.7951 -0.2621 -0.4064 + 7211TIP3 H276257 6.713 6.737 12.192 1.8125 -0.3257 -0.6073 + 7212TIP3 OH276258 1.182 3.714 13.620 -0.5608 -0.0670 -0.6293 + 7212TIP3 H176259 1.109 3.653 13.614 -0.0677 -0.6060 -1.5080 + 7212TIP3 H276260 1.142 3.799 13.632 -1.2481 -0.6380 1.4866 + 7213TIP3 OH276261 8.391 2.788 9.328 -0.0794 -0.2056 -0.3627 + 7213TIP3 H176262 8.441 2.746 9.398 0.1003 0.7537 0.0944 + 7213TIP3 H276263 8.427 2.751 9.248 1.7247 0.8035 -0.0786 + 7214TIP3 OH276264 6.208 9.869 8.771 -0.1896 0.3676 -0.2594 + 7214TIP3 H176265 6.196 9.777 8.796 0.8597 0.2834 -0.0443 + 7214TIP3 H276266 6.119 9.904 8.767 -0.5670 -0.4913 0.2845 + 7215TIP3 OH276267 2.808 0.651 10.553 -0.0205 0.0459 -0.2579 + 7215TIP3 H176268 2.760 0.726 10.518 1.9668 0.6019 -1.9469 + 7215TIP3 H276269 2.768 0.575 10.510 -0.6151 0.3129 -0.1901 + 7216TIP3 OH276270 0.110 2.333 13.270 -0.5863 -0.2513 0.1216 + 7216TIP3 H176271 0.159 2.338 13.188 -0.0314 1.0514 0.5171 + 7216TIP3 H276272 0.039 2.397 13.261 -1.1033 -0.7787 0.3014 + 7217TIP3 OH276273 9.350 0.713 7.690 -0.2382 0.2574 0.2026 + 7217TIP3 H176274 9.398 0.778 7.639 0.6389 -1.3171 -1.1201 + 7217TIP3 H276275 9.258 0.739 7.682 0.1720 1.9990 0.7708 + 7218TIP3 OH276276 0.874 4.724 10.581 0.1644 -0.9180 -0.2260 + 7218TIP3 H176277 0.871 4.713 10.676 2.8071 1.5063 0.2466 + 7218TIP3 H276278 0.952 4.677 10.554 -1.1678 -2.5637 -1.4728 + 7219TIP3 OH276279 6.902 9.920 8.442 -0.0534 0.4674 -0.6590 + 7219TIP3 H176280 6.879 9.994 8.498 1.5684 0.4411 0.0765 + 7219TIP3 H276281 6.980 9.882 8.482 -2.2315 -3.3638 0.6301 + 7220TIP3 OH276282 1.512 9.747 10.817 0.3662 0.0077 -0.1660 + 7220TIP3 H176283 1.505 9.652 10.809 0.6642 0.0202 -0.5679 + 7220TIP3 H276284 1.602 9.763 10.844 -0.4017 0.0059 2.7309 + 7221TIP3 OH276285 1.981 7.350 8.597 0.6155 -0.2585 0.2648 + 7221TIP3 H176286 1.997 7.260 8.628 -0.4243 -0.0782 1.4200 + 7221TIP3 H276287 2.015 7.351 8.508 -2.5953 -2.8982 -1.2136 + 7222TIP3 OH276288 9.531 7.062 9.513 0.4019 -0.2497 0.2311 + 7222TIP3 H176289 9.559 6.972 9.497 4.5944 1.0798 -1.1603 + 7222TIP3 H276290 9.510 7.096 9.426 -2.2359 -0.0491 0.8596 + 7223TIP3 OH276291 1.570 6.420 12.601 0.3395 0.3422 0.0321 + 7223TIP3 H176292 1.511 6.457 12.666 0.1029 -0.4384 0.2683 + 7223TIP3 H276293 1.612 6.346 12.645 2.1918 1.4211 0.1744 + 7224TIP3 OH276294 5.026 1.940 8.564 -0.6799 -0.4071 0.4038 + 7224TIP3 H176295 5.098 1.898 8.518 1.8826 1.8076 2.0676 + 7224TIP3 H276296 5.035 2.033 8.544 -2.8423 -0.0032 1.0377 + 7225TIP3 OH276297 10.836 0.189 11.367 0.2334 0.1936 -0.3158 + 7225TIP3 H176298 10.833 0.263 11.426 0.2046 0.7599 -1.0151 + 7225TIP3 H276299 10.746 0.179 11.335 0.0878 -0.5962 0.3214 + 7226TIP3 OH276300 2.408 6.673 8.138 0.0817 0.7194 0.1285 + 7226TIP3 H176301 2.348 6.623 8.083 0.4589 0.5450 -0.1340 + 7226TIP3 H276302 2.375 6.662 8.227 -0.3053 0.6732 -0.0190 + 7227TIP3 OH276303 9.030 10.391 6.984 0.8426 -0.2366 0.2271 + 7227TIP3 H176304 9.041 10.476 6.941 1.4806 -0.0545 0.7266 + 7227TIP3 H276305 9.055 10.407 7.075 2.5816 -1.3133 -0.0090 + 7228TIP3 OH276306 5.518 6.126 9.593 -0.2838 -0.3969 -0.7978 + 7228TIP3 H176307 5.487 6.036 9.598 1.2179 -0.9838 -1.4132 + 7228TIP3 H276308 5.446 6.175 9.553 -1.4092 -1.1519 0.2518 + 7229TIP3 OH276309 10.805 3.070 8.123 0.6937 -0.0297 0.1469 + 7229TIP3 H176310 10.725 3.115 8.150 0.0095 -1.3691 0.4463 + 7229TIP3 H276311 10.815 3.092 8.030 0.5832 0.9954 0.3641 + 7230TIP3 OH276312 6.089 5.335 8.761 0.3350 -0.0687 0.3768 + 7230TIP3 H176313 6.014 5.356 8.706 0.0714 0.1261 0.8133 + 7230TIP3 H276314 6.113 5.245 8.736 0.6730 0.2720 -0.5741 + 7231TIP3 OH276315 9.640 4.483 8.836 -0.1711 0.1494 -0.0240 + 7231TIP3 H176316 9.643 4.571 8.873 -1.4143 0.6365 -1.0326 + 7231TIP3 H276317 9.660 4.426 8.911 1.3622 1.2745 0.4957 + 7232TIP3 OH276318 3.105 8.978 11.110 0.7002 -0.2012 0.1809 + 7232TIP3 H176319 3.109 9.038 11.184 1.6311 -1.9344 1.6079 + 7232TIP3 H276320 3.116 9.034 11.033 -3.3175 2.1323 0.9945 + 7233TIP3 OH276321 8.361 7.568 9.873 -0.3322 -0.0529 -0.3410 + 7233TIP3 H176322 8.378 7.546 9.782 0.4321 0.3140 -0.2925 + 7233TIP3 H276323 8.266 7.566 9.881 -0.4886 1.2126 -1.4863 + 7234TIP3 OH276324 11.243 10.636 9.052 -0.2987 0.3342 -0.3469 + 7234TIP3 H176325 11.321 10.690 9.036 -0.4265 -0.0018 -2.4088 + 7234TIP3 H276326 11.246 10.569 8.984 -0.9005 -1.4486 1.2839 + 7235TIP3 OH276327 6.690 0.763 8.947 -0.2411 -0.1355 -0.3123 + 7235TIP3 H176328 6.734 0.818 9.012 0.9731 -0.6710 -0.6534 + 7235TIP3 H276329 6.607 0.740 8.988 1.0437 -1.5829 1.6711 + 7236TIP3 OH276330 2.593 8.268 8.633 0.1984 -0.2048 0.1810 + 7236TIP3 H176331 2.655 8.238 8.699 0.6666 0.9961 0.3127 + 7236TIP3 H276332 2.606 8.363 8.629 -0.6036 -0.1191 -0.8417 + 7237TIP3 OH276333 11.414 8.007 10.882 -0.0726 0.3314 -0.2125 + 7237TIP3 H176334 11.489 7.998 10.823 -0.4288 0.5111 -0.7008 + 7237TIP3 H276335 11.436 7.953 10.958 0.4183 0.1491 -0.4820 + 7238TIP3 OH276336 5.774 9.641 7.658 -0.3366 0.6799 0.0896 + 7238TIP3 H176337 5.763 9.559 7.610 -0.1065 -1.0238 2.7585 + 7238TIP3 H276338 5.685 9.663 7.686 -0.5032 1.7979 -1.1909 + 7239TIP3 OH276339 2.036 4.681 14.387 -0.1303 -0.0778 0.0870 + 7239TIP3 H176340 1.989 4.735 14.324 1.1781 -0.2473 -1.0695 + 7239TIP3 H276341 1.997 4.703 14.472 -2.7471 -0.7199 -0.8699 + 7240TIP3 OH276342 10.664 7.390 10.849 0.4571 0.2910 -0.2258 + 7240TIP3 H176343 10.667 7.310 10.901 2.2461 0.5743 0.1624 + 7240TIP3 H276344 10.599 7.371 10.781 -1.0283 -0.5280 1.3442 + 7241TIP3 OH276345 7.753 6.832 9.667 -0.4643 -0.2731 -0.1902 + 7241TIP3 H176346 7.740 6.800 9.756 1.0180 -1.7503 -0.4555 + 7241TIP3 H276347 7.681 6.893 9.653 -0.1380 0.8251 2.3687 + 7242TIP3 OH276348 10.368 4.068 9.604 -0.5064 -0.6723 -0.0415 + 7242TIP3 H176349 10.320 3.991 9.634 -0.4004 -1.3534 -1.5649 + 7242TIP3 H276350 10.411 4.041 9.524 2.2313 0.0072 1.0803 + 7243TIP3 OH276351 2.882 8.333 9.500 -0.2466 -0.1714 -0.5927 + 7243TIP3 H176352 2.908 8.293 9.417 1.6493 -1.1645 0.4098 + 7243TIP3 H276353 2.822 8.268 9.539 -0.4559 -0.1006 -0.7942 + 7244TIP3 OH276354 1.393 8.915 8.003 0.0406 -0.2321 -0.2762 + 7244TIP3 H176355 1.393 8.978 7.931 -0.6063 0.5020 0.3456 + 7244TIP3 H276356 1.473 8.863 7.990 -0.1931 -0.2890 -1.6589 + 7245TIP3 OH276357 0.760 10.900 11.539 0.2865 -0.1034 0.0319 + 7245TIP3 H176358 0.800 10.987 11.542 -1.8101 0.9296 -0.2989 + 7245TIP3 H276359 0.745 10.882 11.446 -2.3173 0.7267 0.2065 + 7246TIP3 OH276360 5.630 5.206 9.493 0.3603 -0.6344 -0.2687 + 7246TIP3 H176361 5.678 5.288 9.503 0.7212 -0.5550 -2.2398 + 7246TIP3 H276362 5.654 5.175 9.406 0.1707 -2.8069 0.3957 + 7247TIP3 OH276363 7.762 5.743 11.151 -0.3232 -0.1730 -0.0053 + 7247TIP3 H176364 7.819 5.820 11.162 -0.7868 0.1651 0.0639 + 7247TIP3 H276365 7.754 5.707 11.239 1.3823 -1.3987 -0.2915 + 7248TIP3 OH276366 2.863 0.213 12.208 -0.2289 -0.1890 0.0119 + 7248TIP3 H176367 2.947 0.254 12.228 1.7258 -2.5267 -2.6642 + 7248TIP3 H276368 2.819 0.275 12.150 1.0085 -0.1755 -0.9580 + 7249TIP3 OH276369 1.228 7.347 9.499 0.0244 -0.3777 0.5053 + 7249TIP3 H176370 1.187 7.287 9.437 -1.0212 -0.1326 0.9506 + 7249TIP3 H276371 1.317 7.313 9.509 -0.1893 -1.1620 -0.1460 + 7250TIP3 OH276372 5.775 9.773 8.402 0.2949 -0.5214 0.6724 + 7250TIP3 H176373 5.752 9.697 8.457 -0.0092 -0.6022 0.4391 + 7250TIP3 H276374 5.860 9.802 8.436 1.1797 -1.9281 -0.2479 + 7251TIP3 OH276375 8.186 7.893 7.912 0.5924 0.3935 -0.4801 + 7251TIP3 H176376 8.201 7.981 7.947 0.5520 -0.0685 0.7494 + 7251TIP3 H276377 8.166 7.840 7.989 1.9585 -0.9921 -1.0383 + 7252TIP3 OH276378 2.304 6.060 8.824 -0.1310 -0.7859 -0.0383 + 7252TIP3 H176379 2.381 6.061 8.768 -0.1052 -1.3118 -0.0137 + 7252TIP3 H276380 2.238 6.111 8.776 -0.0937 -1.1888 -0.5229 + 7253TIP3 OH276381 1.273 7.051 13.819 0.2227 -0.1566 -0.4894 + 7253TIP3 H176382 1.229 7.080 13.899 0.5531 0.6764 -0.5968 + 7253TIP3 H276383 1.202 7.019 13.763 -0.2032 0.7220 -0.4741 + 7254TIP3 OH276384 7.685 4.827 9.472 0.3334 0.2119 0.4591 + 7254TIP3 H176385 7.749 4.828 9.400 0.7308 -1.8163 0.7263 + 7254TIP3 H276386 7.736 4.851 9.549 0.2296 0.9428 0.3064 + 7255TIP3 OH276387 11.245 0.964 7.417 0.1517 -0.1062 -0.0476 + 7255TIP3 H176388 11.241 0.929 7.506 1.1106 -0.6313 -0.2016 + 7255TIP3 H276389 11.338 0.961 7.395 -0.1151 -0.2513 -1.1765 + 7256TIP3 OH276390 4.721 10.308 14.057 -0.1361 0.1168 -0.5853 + 7256TIP3 H176391 4.789 10.305 14.124 -1.2850 2.5041 0.8278 + 7256TIP3 H276392 4.752 10.373 13.994 0.2532 -1.0510 -1.6481 + 7257TIP3 OH276393 9.686 3.395 10.216 0.2301 0.0638 0.3139 + 7257TIP3 H176394 9.622 3.325 10.202 1.1031 -1.1620 1.9811 + 7257TIP3 H276395 9.711 3.423 10.128 3.0838 -4.8302 -0.8575 + 7258TIP3 OH276396 11.296 7.657 7.410 -0.1217 0.2807 0.3956 + 7258TIP3 H176397 11.237 7.614 7.348 0.8039 0.3301 -0.5294 + 7258TIP3 H276398 11.240 7.719 7.457 -1.1262 -0.7416 0.5923 + 7259TIP3 OH276399 5.232 5.864 13.833 -0.4409 -0.1657 0.2113 + 7259TIP3 H176400 5.204 5.943 13.789 0.2002 -0.2846 -0.4391 + 7259TIP3 H276401 5.159 5.840 13.890 -0.2107 1.4925 1.2492 + 7260TIP3 OH276402 1.059 2.594 8.978 0.2606 -0.0834 -0.5565 + 7260TIP3 H176403 1.047 2.552 9.063 -0.9575 1.3718 0.0319 + 7260TIP3 H276404 1.001 2.670 8.980 4.0999 3.2209 -0.4829 + 7261TIP3 OH276405 8.955 9.003 9.444 0.4752 -0.0155 0.1384 + 7261TIP3 H176406 8.909 9.087 9.448 1.3073 0.5115 -0.9868 + 7261TIP3 H276407 8.884 8.939 9.435 -0.1191 0.6605 -0.1765 + 7262TIP3 OH276408 8.464 11.584 7.057 -0.6194 0.4042 0.2591 + 7262TIP3 H176409 8.553 11.601 7.026 -0.9670 0.3374 -0.8085 + 7262TIP3 H276410 8.417 11.553 6.980 -0.8614 -2.3493 1.4113 + 7263TIP3 OH276411 3.936 6.499 8.975 -0.5443 0.0818 -0.4434 + 7263TIP3 H176412 3.996 6.483 9.048 1.9597 1.0781 -2.1445 + 7263TIP3 H276413 3.916 6.412 8.940 0.0397 -0.2649 0.0647 + 7264TIP3 OH276414 10.995 9.690 11.940 -0.1082 -0.2189 -0.2606 + 7264TIP3 H176415 10.959 9.639 12.013 0.4933 0.5332 0.5797 + 7264TIP3 H276416 10.968 9.641 11.862 -1.7271 -0.4516 0.3869 + 7265TIP3 OH276417 7.429 2.680 9.058 0.9469 0.4346 -0.0555 + 7265TIP3 H176418 7.381 2.605 9.023 0.8406 -0.0493 1.0883 + 7265TIP3 H276419 7.419 2.748 8.991 0.3136 -0.2911 -0.7159 + 7266TIP3 OH276420 9.935 0.311 13.093 0.3209 -0.2436 -0.0576 + 7266TIP3 H176421 9.846 0.322 13.126 0.3198 -0.5112 0.0299 + 7266TIP3 H276422 9.924 0.297 12.999 0.3652 1.2066 -0.3068 + 7267TIP3 OH276423 3.645 0.354 7.490 -0.2026 -0.2181 0.4822 + 7267TIP3 H176424 3.706 0.282 7.473 -0.1114 0.2674 -1.5577 + 7267TIP3 H276425 3.700 0.425 7.524 0.0787 -0.3823 0.3692 + 7268TIP3 OH276426 1.150 2.398 10.242 -0.4353 0.0790 -0.7274 + 7268TIP3 H176427 1.072 2.443 10.212 -0.1885 0.6606 -0.5106 + 7268TIP3 H276428 1.155 2.419 10.335 0.8652 1.4170 -1.0551 + 7269TIP3 OH276429 1.729 7.638 8.135 0.1166 -0.4914 -0.0169 + 7269TIP3 H176430 1.711 7.607 8.046 -0.1873 0.5064 -0.3234 + 7269TIP3 H276431 1.776 7.566 8.177 1.2633 -0.5678 -1.3411 + 7270TIP3 OH276432 4.110 8.304 14.646 -0.0093 0.5410 0.2458 + 7270TIP3 H176433 4.182 8.290 14.707 -0.2981 0.3309 0.5415 + 7270TIP3 H276434 4.066 8.219 14.640 -0.5079 0.7820 0.4285 + 7271TIP3 OH276435 8.624 1.506 8.767 -0.1791 0.1168 0.0942 + 7271TIP3 H176436 8.602 1.597 8.749 -2.9048 -0.9115 -2.8099 + 7271TIP3 H276437 8.710 1.493 8.728 0.9466 1.7010 1.8813 + 7272TIP3 OH276438 0.346 3.416 12.698 -0.2735 -0.1736 0.0502 + 7272TIP3 H176439 0.282 3.448 12.634 -1.4220 -0.7295 0.8883 + 7272TIP3 H276440 0.419 3.477 12.692 -0.6193 0.1295 -1.3637 + 7273TIP3 OH276441 4.110 10.844 14.417 -0.1923 -0.0496 -0.1061 + 7273TIP3 H176442 4.085 10.903 14.488 0.2597 0.6714 -0.5342 + 7273TIP3 H276443 4.165 10.779 14.459 1.0061 1.0115 0.0316 + 7274TIP3 OH276444 9.924 0.484 9.305 0.1941 -0.3586 -0.4193 + 7274TIP3 H176445 9.852 0.425 9.326 1.0906 -1.1293 0.5650 + 7274TIP3 H276446 9.890 0.571 9.326 -0.8822 -0.5630 -1.2017 + 7275TIP3 OH276447 3.824 11.057 9.207 -1.0945 0.3008 -0.0345 + 7275TIP3 H176448 3.842 10.974 9.164 -0.0258 0.3187 0.3421 + 7275TIP3 H276449 3.746 11.040 9.261 0.2580 -1.0610 1.5883 + 7276TIP3 OH276450 7.551 11.403 10.149 0.3083 -0.3933 0.2159 + 7276TIP3 H176451 7.501 11.468 10.098 -0.4508 -0.1367 1.2539 + 7276TIP3 H276452 7.572 11.334 10.086 1.2973 0.9353 -0.9662 + 7277TIP3 OH276453 2.668 3.630 8.010 -0.0031 0.0076 -0.9459 + 7277TIP3 H176454 2.586 3.655 7.969 -0.9054 1.8929 1.6866 + 7277TIP3 H276455 2.649 3.547 8.053 -0.6448 0.5427 -0.1627 + 7278TIP3 OH276456 0.378 7.778 12.105 0.6454 0.3706 0.3205 + 7278TIP3 H176457 0.349 7.825 12.183 -0.3117 -1.7304 1.3263 + 7278TIP3 H276458 0.445 7.718 12.137 0.9480 0.1805 -0.6553 + 7279TIP3 OH276459 7.623 3.544 12.601 0.5739 0.0625 -0.6902 + 7279TIP3 H176460 7.699 3.547 12.542 0.9169 -1.7588 -0.3985 + 7279TIP3 H276461 7.624 3.456 12.636 0.0426 0.9234 1.6483 + 7280TIP3 OH276462 6.724 9.030 7.405 -0.2370 0.2870 0.2002 + 7280TIP3 H176463 6.665 9.052 7.334 0.9551 1.1949 -0.5468 + 7280TIP3 H276464 6.680 8.959 7.452 -0.6035 -1.0809 -2.0508 + 7281TIP3 OH276465 9.815 11.024 8.918 -0.3535 0.0135 -0.0548 + 7281TIP3 H176466 9.878 11.015 8.990 -0.7761 -0.2648 0.2875 + 7281TIP3 H276467 9.869 11.033 8.840 0.1135 0.0058 0.2612 + 7282TIP3 OH276468 9.373 4.491 11.660 -0.0430 0.0558 -0.1013 + 7282TIP3 H176469 9.458 4.461 11.693 -0.2151 -1.8930 -1.2685 + 7282TIP3 H276470 9.391 4.521 11.571 -0.6432 -0.9435 -0.5781 + 7283TIP3 OH276471 8.662 8.071 8.367 -0.5310 -0.3398 -0.0634 + 7283TIP3 H176472 8.673 8.146 8.426 -1.4268 -1.3580 1.4364 + 7283TIP3 H276473 8.631 8.110 8.285 0.4593 1.0624 0.1801 + 7284TIP3 OH276474 6.377 9.208 6.953 0.3793 0.1833 0.1542 + 7284TIP3 H176475 6.347 9.207 7.044 1.7019 1.9771 0.6770 + 7284TIP3 H276476 6.382 9.301 6.930 1.6966 -0.1654 -1.1813 + 7285TIP3 OH276477 4.852 4.739 9.781 0.0425 0.0335 -0.8087 + 7285TIP3 H176478 4.777 4.791 9.810 2.4504 3.2982 0.1353 + 7285TIP3 H276479 4.892 4.791 9.711 0.8044 -2.2314 -2.1703 + 7286TIP3 OH276480 2.739 4.418 13.117 -0.3285 0.4381 -0.4570 + 7286TIP3 H176481 2.653 4.398 13.154 -0.9029 0.7900 -1.5315 + 7286TIP3 H276482 2.783 4.469 13.185 0.1935 -2.1520 1.2995 + 7287TIP3 OH276483 8.545 4.247 9.180 0.4302 -0.1204 0.4146 + 7287TIP3 H176484 8.631 4.222 9.215 0.0100 0.5438 2.0032 + 7287TIP3 H276485 8.553 4.341 9.162 -0.5370 0.4330 2.5454 + 7288TIP3 OH276486 7.501 5.459 13.592 -0.5004 0.0043 0.0742 + 7288TIP3 H176487 7.468 5.502 13.513 2.1982 0.3513 -0.9421 + 7288TIP3 H276488 7.473 5.368 13.583 -0.1609 0.0227 -1.3451 + 7289TIP3 OH276489 5.192 7.991 10.593 0.3749 0.3116 -0.0520 + 7289TIP3 H176490 5.172 8.051 10.521 -1.9459 -0.9925 -0.6041 + 7289TIP3 H276491 5.164 8.037 10.672 -1.2997 0.0613 -0.4618 + 7290TIP3 OH276492 4.924 3.020 14.073 0.6595 0.0229 -0.5509 + 7290TIP3 H176493 4.832 3.002 14.053 -0.2927 1.1602 2.2633 + 7290TIP3 H276494 4.937 3.110 14.044 0.1036 0.6921 1.1222 + 7291TIP3 OH276495 3.557 7.906 10.119 -0.4773 0.3651 0.0427 + 7291TIP3 H176496 3.516 7.959 10.050 0.2552 0.7146 -0.1267 + 7291TIP3 H276497 3.643 7.945 10.132 -1.5637 2.0766 3.1118 + 7292TIP3 OH276498 6.210 4.570 10.252 -0.0360 0.1592 -0.2209 + 7292TIP3 H176499 6.145 4.620 10.301 0.7008 -0.6630 1.7014 + 7292TIP3 H276500 6.285 4.629 10.243 -0.1548 0.2965 -0.3093 + 7293TIP3 OH276501 0.728 1.969 12.414 0.4755 0.5225 0.6020 + 7293TIP3 H176502 0.721 2.023 12.492 0.8531 0.1489 0.8955 + 7293TIP3 H276503 0.760 1.884 12.445 -0.7942 -0.1204 0.2631 + 7294TIP3 OH276504 8.992 1.112 8.432 0.4144 -0.1692 0.0009 + 7294TIP3 H176505 8.965 1.161 8.355 1.3903 -0.8434 -0.7971 + 7294TIP3 H276506 9.018 1.179 8.495 -2.5143 0.4914 0.6444 + 7295TIP3 OH276507 5.653 9.956 12.477 0.2480 -0.4636 0.3503 + 7295TIP3 H176508 5.669 10.019 12.406 0.1593 0.5000 1.1770 + 7295TIP3 H276509 5.566 9.920 12.457 0.3911 -0.4970 -0.2481 + 7296TIP3 OH276510 7.217 7.535 14.658 0.4166 0.2136 0.0115 + 7296TIP3 H176511 7.310 7.549 14.675 0.3471 -0.0366 0.6168 + 7296TIP3 H276512 7.203 7.442 14.673 -0.2300 0.5168 1.4036 + 7297TIP3 OH276513 7.722 2.214 14.365 0.4672 -0.1001 -0.6150 + 7297TIP3 H176514 7.701 2.222 14.272 1.4181 -2.0118 -1.0491 + 7297TIP3 H276515 7.769 2.131 14.372 2.2039 0.9469 1.2640 + 7298TIP3 OH276516 5.045 4.514 15.635 0.3858 0.4699 -0.2322 + 7298TIP3 H176517 5.046 4.496 15.729 -0.7622 0.9119 -0.1220 + 7298TIP3 H276518 4.971 4.464 15.602 -0.0652 1.4152 -0.6676 + 7299TIP3 OH276519 4.626 2.329 10.141 0.1430 -0.0269 0.1796 + 7299TIP3 H176520 4.575 2.385 10.199 1.5575 1.5149 0.0076 + 7299TIP3 H276521 4.717 2.345 10.165 0.8073 0.8284 -2.5300 + 7300TIP3 OH276522 6.288 10.049 10.922 0.5504 -0.2996 0.2099 + 7300TIP3 H176523 6.383 10.061 10.923 0.3905 1.3368 1.8165 + 7300TIP3 H276524 6.256 10.113 10.859 0.5456 -1.7088 -1.2881 + 7301TIP3 OH276525 10.217 6.786 8.077 -0.1285 0.0084 0.7683 + 7301TIP3 H176526 10.155 6.719 8.107 0.3381 -0.9683 -0.3824 + 7301TIP3 H276527 10.281 6.738 8.025 1.1562 1.1255 1.2653 + 7302TIP3 OH276528 7.046 1.530 10.394 0.2661 -0.0544 0.1143 + 7302TIP3 H176529 7.028 1.454 10.450 0.6294 -0.1343 0.1235 + 7302TIP3 H276530 6.962 1.576 10.389 0.1132 -0.3043 0.3373 + 7303TIP3 OH276531 4.483 0.023 12.607 0.2021 -0.0883 0.2177 + 7303TIP3 H176532 4.516 -0.031 12.679 0.2852 1.6564 1.5531 + 7303TIP3 H276533 4.482 0.112 12.642 -0.8040 0.6723 -1.5967 + 7304TIP3 OH276534 9.496 7.904 14.743 0.2515 0.8988 -0.2683 + 7304TIP3 H176535 9.568 7.967 14.740 -0.0858 1.3427 0.5739 + 7304TIP3 H276536 9.531 7.830 14.792 0.0684 1.2066 0.3307 + 7305TIP3 OH276537 9.531 2.725 12.682 -0.6673 -0.1121 -0.1233 + 7305TIP3 H176538 9.473 2.678 12.622 0.3073 -1.1003 -0.3016 + 7305TIP3 H276539 9.522 2.678 12.765 1.1125 -1.3359 -0.5673 + 7306TIP3 OH276540 5.517 8.323 12.987 -0.0478 0.0157 -0.0749 + 7306TIP3 H176541 5.463 8.274 12.924 -0.1152 0.5304 -0.4195 + 7306TIP3 H276542 5.531 8.408 12.946 1.4635 -0.2744 -0.2189 + 7307TIP3 OH276543 1.257 6.304 13.577 -0.0908 -0.5416 -0.5544 + 7307TIP3 H176544 1.306 6.229 13.542 1.2818 -0.2583 0.6788 + 7307TIP3 H276545 1.244 6.283 13.669 -0.8439 0.1592 -0.4955 + 7308TIP3 OH276546 10.549 5.250 14.249 0.0199 -0.1175 0.6108 + 7308TIP3 H176547 10.583 5.336 14.275 0.8330 -0.0650 -0.5382 + 7308TIP3 H276548 10.625 5.203 14.215 -0.4588 -1.2297 1.0379 + 7309TIP3 OH276549 11.147 1.368 8.667 -0.1481 0.1947 0.4162 + 7309TIP3 H176550 11.062 1.411 8.673 -0.4555 -0.3518 0.0215 + 7309TIP3 H276551 11.129 1.275 8.685 0.0157 -0.2851 -1.6558 + 7310TIP3 OH276552 9.234 9.424 6.938 -0.2361 -0.4061 -0.3250 + 7310TIP3 H176553 9.319 9.440 6.977 0.2287 -0.0634 -1.4455 + 7310TIP3 H276554 9.213 9.334 6.962 0.5360 -0.5580 -0.2056 + 7311TIP3 OH276555 0.246 0.940 11.768 -0.2187 0.2830 -0.5444 + 7311TIP3 H176556 0.293 0.931 11.685 0.1357 -0.8806 -0.2382 + 7311TIP3 H276557 0.202 0.855 11.780 1.5870 -0.4655 1.5337 + 7312TIP3 OH276558 10.239 2.373 8.219 -0.0480 -0.1307 0.5996 + 7312TIP3 H176559 10.197 2.328 8.146 -0.2751 -0.5990 1.0091 + 7312TIP3 H276560 10.224 2.466 8.203 -0.2068 -0.2406 0.1198 + 7313TIP3 OH276561 8.638 8.989 12.668 0.1253 -1.4465 -0.0748 + 7313TIP3 H176562 8.696 8.953 12.735 -0.3989 -1.2721 0.4753 + 7313TIP3 H276563 8.579 9.047 12.716 -1.0775 -2.2942 -0.4933 + 7314TIP3 OH276564 0.662 0.170 10.112 -0.1914 -0.0793 -0.3518 + 7314TIP3 H176565 0.664 0.245 10.052 1.6420 -0.2340 -0.5539 + 7314TIP3 H276566 0.754 0.146 10.122 -0.2902 0.4996 3.2505 + 7315TIP3 OH276567 5.681 6.739 11.791 -0.6411 0.0037 0.8180 + 7315TIP3 H176568 5.765 6.758 11.750 -1.8094 -0.4743 -2.0385 + 7315TIP3 H276569 5.634 6.823 11.789 -1.2376 -0.3380 -0.2464 + 7316TIP3 OH276570 11.480 0.250 11.750 0.1628 0.1058 -0.1197 + 7316TIP3 H176571 11.472 0.326 11.692 -0.0925 -0.7759 -1.2904 + 7316TIP3 H276572 11.522 0.184 11.696 1.7751 -0.1257 1.3524 + 7317TIP3 OH276573 2.034 1.094 8.062 -0.7398 0.5476 0.3565 + 7317TIP3 H176574 1.961 1.070 8.006 -0.0397 -0.0960 -0.2975 + 7317TIP3 H276575 2.112 1.068 8.013 -0.0671 1.2163 1.0391 + 7318TIP3 OH276576 3.796 4.203 9.105 0.4887 -0.9591 -0.7587 + 7318TIP3 H176577 3.885 4.208 9.141 0.2063 -0.7359 -0.0874 + 7318TIP3 H276578 3.739 4.212 9.181 -0.1285 0.5913 -1.3556 + 7319TIP3 OH276579 0.323 8.414 12.079 0.2855 0.3024 0.2347 + 7319TIP3 H176580 0.401 8.408 12.134 0.3501 0.5204 0.1663 + 7319TIP3 H276581 0.342 8.355 12.006 0.2486 0.1038 0.3831 + 7320TIP3 OH276582 4.264 1.657 9.712 0.5555 0.2662 -0.3373 + 7320TIP3 H176583 4.194 1.621 9.657 0.6320 -0.2314 -0.1175 + 7320TIP3 H276584 4.292 1.583 9.766 1.4853 0.3773 -0.6539 + 7321TIP3 OH276585 6.086 10.418 8.352 -0.1963 -0.3735 0.3076 + 7321TIP3 H176586 6.010 10.452 8.399 -0.1534 -1.0307 0.8731 + 7321TIP3 H276587 6.122 10.494 8.306 1.3221 0.9219 3.4049 + 7322TIP3 OH276588 4.573 8.239 14.224 0.3035 -0.0338 -0.1720 + 7322TIP3 H176589 4.658 8.239 14.180 0.7677 -1.7258 0.6537 + 7322TIP3 H276590 4.592 8.212 14.314 -0.6042 3.3931 1.2127 + 7323TIP3 OH276591 7.903 9.032 9.706 -0.3087 0.2575 -0.0173 + 7323TIP3 H176592 7.956 9.048 9.784 -1.1149 0.0443 0.5847 + 7323TIP3 H276593 7.817 9.066 9.728 -0.1742 1.6417 -1.3888 + 7324TIP3 OH276594 7.795 8.010 10.075 -0.1400 0.8488 0.0005 + 7324TIP3 H176595 7.835 8.034 10.159 -0.7998 2.3547 -0.0820 + 7324TIP3 H276596 7.785 7.915 10.080 -1.6960 1.0547 2.3477 + 7325TIP3 OH276597 6.175 0.346 9.509 -0.1293 0.6992 0.9932 + 7325TIP3 H176598 6.128 0.352 9.593 1.8930 1.7908 2.1206 + 7325TIP3 H276599 6.205 0.255 9.505 1.5678 1.1347 2.5565 + 7326TIP3 OH276600 7.183 7.982 9.311 0.2158 0.3208 -0.0215 + 7326TIP3 H176601 7.235 7.908 9.279 1.0541 0.7530 0.2982 + 7326TIP3 H276602 7.201 8.053 9.249 3.2267 1.7067 2.1614 + 7327TIP3 OH276603 8.815 6.977 8.391 0.6852 0.0510 -0.0489 + 7327TIP3 H176604 8.736 6.946 8.346 -0.0968 0.5814 0.9210 + 7327TIP3 H276605 8.850 7.045 8.334 -1.1365 1.7838 0.8076 + 7328TIP3 OH276606 8.018 4.416 13.704 0.5201 -0.1462 0.0236 + 7328TIP3 H176607 8.073 4.339 13.694 -0.7091 -1.0091 -0.4460 + 7328TIP3 H276608 7.930 4.381 13.720 0.1035 1.1713 0.8297 + 7329TIP3 OH276609 11.499 2.203 7.835 -0.5465 -0.1125 0.3887 + 7329TIP3 H176610 11.552 2.199 7.915 0.8972 0.0161 -0.5272 + 7329TIP3 H276611 11.561 2.231 7.767 -1.4703 -1.3191 -1.0070 + 7330TIP3 OH276612 3.396 11.464 12.373 -0.0580 0.2083 -0.2272 + 7330TIP3 H176613 3.488 11.449 12.395 -0.1637 -0.8057 -0.4603 + 7330TIP3 H276614 3.397 11.486 12.280 0.2521 3.2795 0.3816 + 7331TIP3 OH276615 5.673 9.800 9.360 -0.5096 -0.4054 -0.3136 + 7331TIP3 H176616 5.588 9.763 9.337 -1.1964 0.2440 1.1089 + 7331TIP3 H276617 5.683 9.875 9.301 -0.9609 -0.4261 -0.4144 + 7332TIP3 OH276618 3.950 5.228 13.562 -0.3249 -0.0519 0.4758 + 7332TIP3 H176619 3.967 5.171 13.637 -1.5965 0.3005 1.0644 + 7332TIP3 H276620 3.878 5.187 13.516 -0.1226 0.1945 -0.0665 + 7333TIP3 OH276621 10.254 7.890 8.224 -0.3755 -0.0618 -0.0727 + 7333TIP3 H176622 10.217 7.909 8.138 1.1855 0.6871 -0.6055 + 7333TIP3 H276623 10.182 7.848 8.272 -0.8294 -2.0122 -2.2420 + 7334TIP3 OH276624 1.833 6.623 10.345 0.0967 0.6432 -0.3548 + 7334TIP3 H176625 1.760 6.680 10.322 0.8950 1.0992 -1.9150 + 7334TIP3 H276626 1.875 6.665 10.420 -0.8094 0.7480 0.1043 + 7335TIP3 OH276627 11.408 5.540 8.125 0.0401 0.6910 -0.0758 + 7335TIP3 H176628 11.360 5.510 8.203 -0.7763 0.6906 -0.5637 + 7335TIP3 H276629 11.340 5.550 8.058 1.0715 -2.4326 -1.7845 + 7336TIP3 OH276630 2.989 2.513 8.911 0.0853 -0.1966 0.0477 + 7336TIP3 H176631 3.076 2.528 8.946 -0.5440 -0.5112 1.8443 + 7336TIP3 H276632 2.941 2.595 8.928 0.1947 0.2550 -1.5958 + 7337TIP3 OH276633 6.198 6.527 9.625 -0.1085 -0.1791 -0.0016 + 7337TIP3 H176634 6.258 6.497 9.694 -0.8905 0.8872 1.1883 + 7337TIP3 H276635 6.147 6.597 9.666 -1.2971 -0.1918 -1.3674 + 7338TIP3 OH276636 1.495 4.179 10.676 -0.0614 0.0408 -0.0661 + 7338TIP3 H176637 1.410 4.153 10.640 -0.0482 0.6212 -0.5293 + 7338TIP3 H276638 1.473 4.227 10.756 -0.2313 1.0286 -0.6866 + 7339TIP3 OH276639 5.348 6.270 10.941 -0.4452 -0.0331 0.0584 + 7339TIP3 H176640 5.373 6.186 10.902 -1.0036 0.5770 -1.7046 + 7339TIP3 H276641 5.284 6.246 11.008 -0.7396 -1.0177 -0.5434 + 7340TIP3 OH276642 4.741 8.629 9.346 0.5347 -0.0335 -0.2468 + 7340TIP3 H176643 4.771 8.649 9.435 -0.9262 0.6116 0.1321 + 7340TIP3 H276644 4.778 8.543 9.327 -0.3163 -0.8629 1.5948 + 7341TIP3 OH276645 7.556 10.910 14.632 0.2791 -0.2957 0.0954 + 7341TIP3 H176646 7.508 10.827 14.626 -0.8827 0.3236 0.5032 + 7341TIP3 H276647 7.540 10.940 14.722 -0.3234 0.9607 -0.4169 + 7342TIP3 OH276648 11.052 0.374 12.904 -0.1094 -0.4401 -0.8841 + 7342TIP3 H176649 10.956 0.371 12.908 -0.1344 -0.2956 -1.2944 + 7342TIP3 H276650 11.074 0.325 12.824 0.0794 0.7353 -1.5726 + 7343TIP3 OH276651 9.336 3.742 9.868 -0.0650 -0.5715 -0.7022 + 7343TIP3 H176652 9.254 3.717 9.825 -1.9342 0.9026 1.7419 + 7343TIP3 H276653 9.401 3.682 9.831 -2.6966 -3.5880 -0.9029 + 7344TIP3 OH276654 6.668 3.835 14.414 -0.1766 0.4492 -0.1163 + 7344TIP3 H176655 6.686 3.787 14.333 2.7576 -0.0798 0.7245 + 7344TIP3 H276656 6.609 3.906 14.387 0.2458 -0.0398 -2.5961 + 7345TIP3 OH276657 5.812 1.195 8.240 0.2757 -0.3242 -0.1906 + 7345TIP3 H176658 5.867 1.218 8.316 0.2214 -4.0957 1.2181 + 7345TIP3 H276659 5.863 1.128 8.194 -1.8563 -1.8143 -0.4969 + 7346TIP3 OH276660 5.063 2.974 15.073 -0.1595 0.9407 -0.4995 + 7346TIP3 H176661 5.141 3.015 15.037 -0.7958 0.2928 -2.7759 + 7346TIP3 H276662 5.095 2.910 15.135 1.1019 0.9688 -1.0986 + 7347TIP3 OH276663 8.692 3.085 9.670 0.7208 0.3205 -0.2573 + 7347TIP3 H176664 8.652 3.172 9.665 -0.0138 -0.0659 -3.3717 + 7347TIP3 H276665 8.773 3.093 9.620 0.9461 -0.6573 -0.0727 + 7348TIP3 OH276666 6.471 8.992 9.307 0.2708 0.5635 0.5796 + 7348TIP3 H176667 6.399 9.013 9.248 0.0964 0.3607 0.7171 + 7348TIP3 H276668 6.535 8.947 9.252 -0.2748 -0.4191 0.7114 + 7349TIP3 OH276669 1.015 7.170 12.689 0.7039 0.0408 0.1714 + 7349TIP3 H176670 1.086 7.215 12.643 0.5004 0.1399 -0.0461 + 7349TIP3 H276671 0.946 7.236 12.698 -0.0844 -0.5619 -1.2300 + 7350TIP3 OH276672 9.750 8.986 8.470 -0.1486 -0.4945 -0.2399 + 7350TIP3 H176673 9.690 9.017 8.402 -1.8972 -1.3710 0.8525 + 7350TIP3 H276674 9.727 9.037 8.547 2.0052 0.6871 -0.3086 + 7351TIP3 OH276675 9.716 1.793 12.042 0.0505 -0.2377 0.0555 + 7351TIP3 H176676 9.711 1.700 12.062 -2.0011 -0.1651 0.1660 + 7351TIP3 H276677 9.626 1.824 12.055 0.8635 1.9432 0.8931 + 7352TIP3 OH276678 11.339 0.006 8.780 -0.1875 -0.2683 0.4297 + 7352TIP3 H176679 11.277 -0.065 8.797 0.0611 -0.5247 0.2809 + 7352TIP3 H276680 11.314 0.075 8.841 -0.8108 -0.2496 0.1541 + 7353TIP3 OH276681 4.098 4.747 11.362 0.9325 -0.1337 0.1939 + 7353TIP3 H176682 4.117 4.720 11.452 0.3609 -0.9782 0.0813 + 7353TIP3 H276683 4.002 4.751 11.359 0.8962 -1.3812 -0.7186 + 7354TIP3 OH276684 4.454 9.265 12.044 0.1356 0.1801 -0.0485 + 7354TIP3 H176685 4.526 9.325 12.024 -0.7355 0.8712 -1.2589 + 7354TIP3 H276686 4.417 9.242 11.958 0.2151 -1.8372 0.4081 + 7355TIP3 OH276687 4.374 5.268 10.235 -0.0129 -0.6370 0.7415 + 7355TIP3 H176688 4.354 5.343 10.180 -0.2577 -1.4227 -0.2627 + 7355TIP3 H276689 4.438 5.217 10.185 0.4413 -0.9187 1.5727 + 7356TIP3 OH276690 0.757 6.005 11.114 -0.6079 0.4335 0.4265 + 7356TIP3 H176691 0.799 6.087 11.139 -0.3762 0.7440 -0.9492 + 7356TIP3 H276692 0.670 6.030 11.082 -0.3916 0.1928 -0.3656 + 7357TIP3 OH276693 7.685 11.413 12.399 -0.6340 0.0533 0.0199 + 7357TIP3 H176694 7.740 11.340 12.429 1.2717 -0.1026 -3.3971 + 7357TIP3 H276695 7.596 11.377 12.399 -0.0319 -1.5458 0.4523 + 7358TIP3 OH276696 3.330 6.545 13.357 -0.1489 -0.4378 -0.5102 + 7358TIP3 H176697 3.413 6.546 13.403 -0.4386 -1.9095 0.0975 + 7358TIP3 H276698 3.264 6.541 13.426 -0.6498 -1.0697 -1.0113 + 7359TIP3 OH276699 10.707 0.622 10.774 0.4622 0.0966 -0.8910 + 7359TIP3 H176700 10.772 0.620 10.843 -2.8906 0.8424 2.6526 + 7359TIP3 H276701 10.687 0.530 10.757 0.8001 -0.0922 -0.2895 + 7360TIP3 OH276702 4.081 8.850 11.305 0.1752 -0.0332 -0.1860 + 7360TIP3 H176703 4.139 8.783 11.268 0.1966 -0.4849 0.6462 + 7360TIP3 H276704 3.994 8.811 11.303 0.2808 -0.3507 0.8897 + 7361TIP3 OH276705 7.565 2.791 12.162 -0.4089 0.1967 0.5015 + 7361TIP3 H176706 7.557 2.807 12.068 -0.1129 0.9224 0.5940 + 7361TIP3 H276707 7.475 2.790 12.194 -0.5714 -1.0297 0.0705 + 7362TIP3 OH276708 3.591 7.272 14.267 -0.0421 -0.0572 0.2721 + 7362TIP3 H176709 3.519 7.209 14.266 -1.2413 1.2308 1.7771 + 7362TIP3 H276710 3.663 7.225 14.308 -1.2484 -0.1656 2.3685 + 7363TIP3 OH276711 3.299 10.170 7.990 0.7447 -0.1655 -0.2165 + 7363TIP3 H176712 3.279 10.161 7.897 0.9654 0.9902 -0.3954 + 7363TIP3 H276713 3.302 10.265 8.005 -6.3237 0.2807 2.4530 + 7364TIP3 OH276714 11.107 9.102 10.676 1.2101 0.0960 0.0147 + 7364TIP3 H176715 11.168 9.162 10.632 1.5348 -0.5628 -0.4353 + 7364TIP3 H276716 11.038 9.160 10.710 1.3471 0.6933 -0.6958 + 7365TIP3 OH276717 11.162 1.762 11.492 -0.1643 -0.4576 0.0979 + 7365TIP3 H176718 11.135 1.734 11.579 1.8214 -2.6747 0.0807 + 7365TIP3 H276719 11.196 1.850 11.505 -2.2053 0.2710 1.0253 + 7366TIP3 OH276720 4.862 9.537 8.934 -0.0576 -0.4306 0.3497 + 7366TIP3 H176721 4.923 9.509 8.865 0.2011 -3.4934 1.6595 + 7366TIP3 H276722 4.787 9.477 8.925 -0.6878 0.1005 1.7819 + 7367TIP3 OH276723 1.232 2.878 9.213 0.0845 0.2077 -0.3042 + 7367TIP3 H176724 1.152 2.920 9.182 0.0633 -0.9015 -1.8362 + 7367TIP3 H276725 1.268 2.940 9.277 -2.0241 0.6797 0.5074 + 7368TIP3 OH276726 7.320 11.146 8.209 0.2482 -0.4906 0.0154 + 7368TIP3 H176727 7.396 11.132 8.151 2.1700 0.9140 2.0340 + 7368TIP3 H276728 7.307 11.241 8.207 2.0611 -0.0117 3.7360 + 7369TIP3 OH276729 4.554 8.078 9.948 -0.4379 0.1607 -0.0065 + 7369TIP3 H176730 4.592 8.042 9.869 -2.5101 -2.3359 0.0030 + 7369TIP3 H276731 4.481 8.132 9.917 -0.9220 -0.3878 0.1685 + 7370TIP3 OH276732 8.915 6.899 12.914 -0.4600 -0.3664 -0.0282 + 7370TIP3 H176733 8.973 6.879 12.987 1.5162 0.6908 -1.2124 + 7370TIP3 H276734 8.872 6.981 12.939 0.0880 -0.0944 0.0372 + 7371TIP3 OH276735 6.381 4.156 11.724 -0.0905 -0.2032 -0.0751 + 7371TIP3 H176736 6.363 4.197 11.640 -0.6957 -1.6210 -0.6748 + 7371TIP3 H276737 6.370 4.226 11.788 0.4628 0.9188 -1.1684 + 7372TIP3 OH276738 11.038 4.383 9.082 0.7000 0.2388 0.2207 + 7372TIP3 H176739 10.994 4.309 9.124 -1.2906 0.5566 -1.1147 + 7372TIP3 H276740 11.027 4.456 9.143 -0.8099 0.3276 -0.1106 + 7373TIP3 OH276741 11.267 8.966 14.105 -0.2057 0.1464 -0.0432 + 7373TIP3 H176742 11.175 8.942 14.118 0.4326 -1.9380 1.0091 + 7373TIP3 H276743 11.286 8.940 14.015 -0.6945 0.7468 -0.3206 + 7374TIP3 OH276744 3.975 4.157 10.483 -0.3825 -0.1078 -0.1953 + 7374TIP3 H176745 4.040 4.152 10.412 1.4126 0.5990 1.2917 + 7374TIP3 H276746 3.935 4.244 10.473 2.2425 1.4469 1.4640 + 7375TIP3 OH276747 6.925 0.184 9.077 -0.1481 0.6100 0.2865 + 7375TIP3 H176748 6.960 0.140 9.000 0.5567 -2.5675 2.2337 + 7375TIP3 H276749 7.001 0.197 9.134 -1.1799 -1.0968 2.1811 + 7376TIP3 OH276750 8.479 1.039 13.568 -0.5071 0.1639 -0.2686 + 7376TIP3 H176751 8.555 0.988 13.540 -0.9796 -1.5332 1.3151 + 7376TIP3 H276752 8.412 1.022 13.501 0.1581 0.8520 -1.1283 + 7377TIP3 OH276753 11.057 9.202 7.558 0.3014 0.1549 -0.1213 + 7377TIP3 H176754 11.131 9.147 7.580 1.9161 1.7871 -1.1745 + 7377TIP3 H276755 11.007 9.210 7.639 1.3715 -0.8452 0.6567 + 7378TIP3 OH276756 1.986 4.404 10.506 -0.0502 -0.5292 0.2389 + 7378TIP3 H176757 1.897 4.424 10.476 0.0267 -1.4219 -0.6314 + 7378TIP3 H276758 1.993 4.309 10.499 0.6991 -0.5540 1.1060 + 7379TIP3 OH276759 7.597 6.339 10.384 0.2407 0.1207 0.2368 + 7379TIP3 H176760 7.646 6.290 10.450 1.3081 0.3915 -0.3388 + 7379TIP3 H276761 7.520 6.285 10.365 0.6739 -0.6390 0.6345 + 7380TIP3 OH276762 0.268 10.095 8.898 -0.3771 0.1986 0.6618 + 7380TIP3 H176763 0.213 10.095 8.976 0.6541 0.5013 1.4170 + 7380TIP3 H276764 0.342 10.151 8.921 0.1618 -0.0566 -0.3800 + 7381TIP3 OH276765 10.509 2.612 8.118 -0.7780 -0.1099 0.0759 + 7381TIP3 H176766 10.416 2.625 8.133 -0.7354 -1.6727 2.0985 + 7381TIP3 H276767 10.539 2.561 8.193 1.5402 -0.3974 -0.9476 + 7382TIP3 OH276768 5.650 0.360 9.025 -0.3593 0.4260 -0.4302 + 7382TIP3 H176769 5.635 0.418 8.951 -0.6301 0.1546 -0.5947 + 7382TIP3 H276770 5.743 0.369 9.045 -0.1349 0.0178 -1.2210 + 7383TIP3 OH276771 5.739 10.237 9.577 -0.1936 -0.3263 0.1532 + 7383TIP3 H176772 5.711 10.154 9.539 0.2248 0.3833 -1.8316 + 7383TIP3 H276773 5.665 10.265 9.631 -0.0691 -2.2789 1.4418 + 7384TIP3 OH276774 7.014 2.944 12.723 -0.3171 0.4535 -0.0110 + 7384TIP3 H176775 6.924 2.967 12.747 -0.5461 -0.8860 0.4768 + 7384TIP3 H276776 7.048 2.898 12.800 1.2359 2.0564 0.3266 + 7385TIP3 OH276777 8.339 9.232 7.281 -0.0275 -0.1805 -0.4249 + 7385TIP3 H176778 8.246 9.228 7.303 -0.1690 1.8588 -0.4785 + 7385TIP3 H276779 8.343 9.202 7.190 -0.4911 -1.1483 -0.1388 + 7386TIP3 OH276780 9.511 0.727 13.497 -0.3249 -0.0939 0.4715 + 7386TIP3 H176781 9.534 0.693 13.583 -0.6709 1.6188 1.2684 + 7386TIP3 H276782 9.580 0.695 13.439 0.1628 -0.8662 1.4541 + 7387TIP3 OH276783 8.000 10.128 9.451 -0.1200 -0.2573 -0.2057 + 7387TIP3 H176784 7.919 10.080 9.440 0.8590 -1.8138 -0.9619 + 7387TIP3 H276785 8.025 10.155 9.363 1.4070 -1.9668 -0.3660 + 7388TIP3 OH276786 1.420 4.062 14.930 -0.6547 -0.1535 -0.1686 + 7388TIP3 H176787 1.373 4.131 14.976 -1.2834 -0.0555 -0.9491 + 7388TIP3 H276788 1.357 3.990 14.923 0.1494 -1.0315 1.0991 + 7389TIP3 OH276789 0.125 9.451 12.355 0.3105 -0.0089 -0.1892 + 7389TIP3 H176790 0.184 9.459 12.430 1.3344 -1.4254 -0.8062 + 7389TIP3 H276791 0.181 9.462 12.279 -0.7306 1.5073 -0.7950 + 7390TIP3 OH276792 7.694 9.130 8.790 -0.1590 -0.3185 0.4549 + 7390TIP3 H176793 7.736 9.210 8.759 3.0519 -1.7131 0.7903 + 7390TIP3 H276794 7.705 9.132 8.885 -2.4712 0.0168 0.7742 + 7391TIP3 OH276795 11.060 8.510 11.492 0.7019 0.1180 0.9481 + 7391TIP3 H176796 11.122 8.495 11.421 2.0019 0.0297 2.0640 + 7391TIP3 H276797 10.996 8.571 11.455 1.2798 -0.0167 -0.3306 + 7392TIP3 OH276798 4.728 10.300 7.921 -0.1070 0.5483 0.0428 + 7392TIP3 H176799 4.645 10.347 7.909 -1.2315 -1.7056 -1.6877 + 7392TIP3 H276800 4.727 10.274 8.013 -0.2431 2.3841 0.6017 + 7393TIP3 OH276801 5.056 1.676 12.638 0.3681 -0.2191 -0.4056 + 7393TIP3 H176802 5.099 1.715 12.562 -0.9992 0.8008 -0.6809 + 7393TIP3 H276803 5.036 1.750 12.696 -1.4325 -0.5732 -0.5106 + 7394TIP3 OH276804 5.612 3.143 10.153 -0.3987 0.1333 -0.1799 + 7394TIP3 H176805 5.575 3.057 10.133 -1.5061 0.0455 1.9463 + 7394TIP3 H276806 5.547 3.205 10.119 -1.1105 0.0373 0.9585 + 7395TIP3 OH276807 3.550 0.426 10.941 0.0564 -0.3876 0.2977 + 7395TIP3 H176808 3.488 0.413 10.869 0.2174 1.0790 -0.1523 + 7395TIP3 H276809 3.567 0.339 10.975 0.4165 -1.2114 -1.8366 + 7396TIP3 OH276810 10.636 10.798 8.058 -0.2640 0.0983 0.2807 + 7396TIP3 H176811 10.621 10.703 8.062 2.4888 -0.3997 1.0613 + 7396TIP3 H276812 10.708 10.808 7.996 -0.7269 1.7290 -0.0283 + 7397TIP3 OH276813 11.277 1.213 15.065 0.0572 0.0337 -0.0321 + 7397TIP3 H176814 11.293 1.157 15.140 2.3002 1.6661 0.8283 + 7397TIP3 H276815 11.194 1.256 15.083 -0.4939 -1.2024 0.4364 + 7398TIP3 OH276816 5.358 4.164 12.958 -0.4370 -0.1294 -0.1986 + 7398TIP3 H176817 5.312 4.148 13.040 -0.2283 1.7627 0.3344 + 7398TIP3 H276818 5.310 4.237 12.918 1.4589 1.2675 -0.0733 + 7399TIP3 OH276819 0.520 2.273 13.975 -0.8122 -0.0769 -0.5648 + 7399TIP3 H176820 0.518 2.182 13.944 -0.6392 0.3381 -1.8475 + 7399TIP3 H276821 0.481 2.323 13.904 1.6070 1.1792 -1.1202 + 7400TIP3 OH276822 6.066 0.924 11.381 -0.2551 -0.1429 0.1681 + 7400TIP3 H176823 5.995 0.875 11.423 0.4414 -1.3070 0.0618 + 7400TIP3 H276824 6.022 0.992 11.329 -1.2068 0.1158 1.2753 + 7401TIP3 OH276825 1.399 7.968 8.085 -0.1712 -0.4226 -0.3922 + 7401TIP3 H176826 1.475 7.925 8.125 -0.6541 -0.9467 -0.0175 + 7401TIP3 H276827 1.414 8.062 8.100 2.6830 -0.0118 -4.2971 + 7402TIP3 OH276828 9.004 2.064 9.278 -0.4528 0.0690 -0.1571 + 7402TIP3 H176829 8.956 2.116 9.342 -0.2481 -0.8433 0.7692 + 7402TIP3 H276830 9.004 2.117 9.198 -2.1918 0.4835 0.0918 + 7403TIP3 OH276831 4.927 9.229 10.288 -0.2044 -0.6930 0.1924 + 7403TIP3 H176832 5.017 9.220 10.317 0.2569 0.6132 -0.7496 + 7403TIP3 H276833 4.881 9.264 10.365 0.4466 0.1995 0.1947 + 7404TIP3 OH276834 5.519 9.617 7.740 0.5357 -0.2364 -0.6688 + 7404TIP3 H176835 5.498 9.550 7.805 -1.4418 1.9635 1.1133 + 7404TIP3 H276836 5.455 9.605 7.671 -0.4705 0.3824 0.1291 + 7405TIP3 OH276837 11.265 4.285 10.317 0.8651 -0.1580 -0.5529 + 7405TIP3 H176838 11.220 4.221 10.372 -1.1021 0.9091 -0.7966 + 7405TIP3 H276839 11.273 4.242 10.232 1.2017 -0.7315 -0.2328 + 7406TIP3 OH276840 10.083 2.614 9.739 -0.0023 0.1163 0.3113 + 7406TIP3 H176841 10.117 2.695 9.775 0.4330 0.0455 0.0668 + 7406TIP3 H276842 10.157 2.553 9.740 -0.0526 0.0263 -0.4142 + 7407TIP3 OH276843 1.218 10.087 7.541 -0.6393 0.1256 -0.0259 + 7407TIP3 H176844 1.252 10.003 7.512 -0.0964 0.6900 -1.0961 + 7407TIP3 H276845 1.141 10.102 7.485 0.6732 1.4322 -1.5639 + 7408TIP3 OH276846 5.822 0.026 7.085 1.0979 -0.2552 -0.1513 + 7408TIP3 H176847 5.918 0.026 7.081 1.1571 -1.8518 0.3562 + 7408TIP3 H276848 5.796 -0.053 7.037 0.1627 -0.8961 1.3301 + 7409TIP3 OH276849 6.355 1.759 12.324 -0.5862 -0.1242 -0.0619 + 7409TIP3 H176850 6.374 1.670 12.354 2.6970 -0.2360 -1.9864 + 7409TIP3 H276851 6.321 1.804 12.401 1.5162 -1.9956 2.0950 + 7410TIP3 OH276852 3.664 7.892 9.738 0.0238 0.2592 -0.1611 + 7410TIP3 H176853 3.619 7.809 9.750 2.8683 -1.3226 0.4440 + 7410TIP3 H276854 3.610 7.956 9.784 -0.3772 -1.9146 2.6553 + 7411TIP3 OH276855 3.230 10.494 12.822 -0.2542 0.2272 -0.3517 + 7411TIP3 H176856 3.225 10.460 12.733 0.5180 0.0489 -0.3278 + 7411TIP3 H276857 3.305 10.554 12.821 0.4606 -0.6314 0.4559 + 7412TIP3 OH276858 1.057 1.672 9.669 -0.2881 -0.4395 0.0672 + 7412TIP3 H176859 1.001 1.611 9.622 -0.8071 0.1814 -0.1442 + 7412TIP3 H276860 1.052 1.645 9.760 1.4727 -2.2378 -0.3134 + 7413TIP3 OH276861 8.560 9.659 9.604 -0.2166 0.9407 0.6407 + 7413TIP3 H176862 8.643 9.683 9.645 1.0864 -1.9321 -0.0466 + 7413TIP3 H276863 8.536 9.576 9.645 -1.0127 0.0667 -1.4317 + 7414TIP3 OH276864 10.749 7.764 7.536 -0.4926 0.0716 -0.3886 + 7414TIP3 H176865 10.752 7.726 7.448 -0.8480 -0.6620 -0.0873 + 7414TIP3 H276866 10.793 7.849 7.527 -1.7547 0.6305 -1.5870 + 7415TIP3 OH276867 3.202 2.643 14.541 0.7298 -0.1487 0.0220 + 7415TIP3 H176868 3.110 2.617 14.530 0.8198 -0.5169 0.1131 + 7415TIP3 H276869 3.205 2.681 14.629 0.4270 0.9361 -0.4279 + 7416TIP3 OH276870 9.611 1.498 7.900 -0.1136 -0.2296 0.8536 + 7416TIP3 H176871 9.685 1.450 7.938 0.1532 0.6979 1.5308 + 7416TIP3 H276872 9.652 1.570 7.852 -0.5834 0.5018 1.5285 + 7417TIP3 OH276873 9.137 2.151 14.223 -0.6404 -0.0425 0.1243 + 7417TIP3 H176874 9.081 2.083 14.259 0.5532 -2.3475 -2.0222 + 7417TIP3 H276875 9.077 2.211 14.178 -1.5961 -0.7925 0.3699 + 7418TIP3 OH276876 9.059 8.518 10.788 -0.6157 -0.0253 -0.3260 + 7418TIP3 H176877 9.109 8.481 10.860 0.5812 -1.3248 -1.7531 + 7418TIP3 H276878 9.010 8.444 10.752 -2.4154 0.9241 0.0975 + 7419TIP3 OH276879 3.017 3.129 12.647 0.4699 -0.0238 0.3429 + 7419TIP3 H176880 3.082 3.102 12.583 0.5086 -1.8062 1.0735 + 7419TIP3 H276881 3.066 3.140 12.729 0.4054 2.1311 0.1556 + 7420TIP3 OH276882 8.063 6.269 11.033 -0.3648 0.2198 0.0465 + 7420TIP3 H176883 8.071 6.199 10.968 0.9928 -0.3771 0.8260 + 7420TIP3 H276884 8.028 6.343 10.984 -1.0843 -0.7547 -0.9685 + 7421TIP3 OH276885 5.372 6.551 12.930 -0.0482 -0.4223 0.3774 + 7421TIP3 H176886 5.285 6.564 12.893 -1.0273 -0.7398 2.4370 + 7421TIP3 H276887 5.408 6.639 12.939 0.1510 -0.3265 -1.0845 + 7422TIP3 OH276888 5.300 7.102 10.995 -0.4108 0.3359 -0.2078 + 7422TIP3 H176889 5.395 7.112 11.002 -0.2094 -0.5118 -1.3776 + 7422TIP3 H276890 5.273 7.173 10.936 -0.4660 0.4175 -0.0837 + 7423TIP3 OH276891 11.191 11.365 10.580 -0.4030 -0.2867 0.0701 + 7423TIP3 H176892 11.146 11.391 10.500 -1.6655 -1.1270 0.4759 + 7423TIP3 H276893 11.269 11.319 10.551 -1.6420 -1.9650 -0.7216 + 7424TIP3 OH276894 7.643 10.801 10.327 -0.1853 -0.5280 0.4105 + 7424TIP3 H176895 7.626 10.892 10.352 -0.5378 1.1597 -4.7744 + 7424TIP3 H276896 7.720 10.806 10.270 -0.4336 -3.4330 -0.3580 + 7425TIP3 OH276897 6.029 0.856 11.754 -0.3456 0.3456 -0.2137 + 7425TIP3 H176898 6.110 0.904 11.766 -0.0838 0.0629 -0.8270 + 7425TIP3 H276899 5.979 0.908 11.691 -1.4765 1.5287 1.5574 + 7426TIP3 OH276900 5.418 9.835 11.261 0.8022 -0.1834 0.0856 + 7426TIP3 H176901 5.493 9.776 11.255 -0.0398 -1.9364 3.6440 + 7426TIP3 H276902 5.418 9.865 11.352 -2.3486 0.3469 0.0285 + 7427TIP3 OH276903 5.703 9.651 10.895 0.5626 -0.2556 -0.3277 + 7427TIP3 H176904 5.792 9.686 10.909 1.1834 -0.9549 -2.1530 + 7427TIP3 H276905 5.718 9.564 10.858 -0.8975 -0.4202 -0.5566 + 7428TIP3 OH276906 3.535 3.172 13.666 -0.3667 0.3410 -0.7595 + 7428TIP3 H176907 3.600 3.109 13.635 -0.2627 -0.8878 1.7549 + 7428TIP3 H276908 3.451 3.127 13.654 -0.4353 0.4062 -0.5276 + 7429TIP3 OH276909 8.710 6.348 10.816 -0.4005 -0.2750 0.5935 + 7429TIP3 H176910 8.665 6.394 10.885 1.0949 -0.5944 1.8358 + 7429TIP3 H276911 8.794 6.392 10.807 -0.7409 0.1017 -1.4238 + 7430TIP3 OH276912 6.249 1.890 11.100 0.4267 0.1689 0.6939 + 7430TIP3 H176913 6.201 1.876 11.019 1.0479 -1.4248 0.5838 + 7430TIP3 H276914 6.190 1.944 11.153 -0.5238 0.1479 -0.3025 + 7431TIP3 OH276915 5.559 5.462 11.802 -0.6317 0.7294 0.3318 + 7431TIP3 H176916 5.579 5.373 11.774 -0.4874 0.8039 0.1974 + 7431TIP3 H276917 5.477 5.483 11.757 0.5278 1.5246 -1.5525 + 7432TIP3 OH276918 3.883 8.829 9.349 0.1729 -0.1067 0.9892 + 7432TIP3 H176919 3.938 8.794 9.279 0.2639 0.9357 0.5195 + 7432TIP3 H276920 3.940 8.828 9.426 1.2415 1.8936 0.2922 + 7433TIP3 OH276921 4.695 0.418 10.234 -0.1298 -0.3006 -0.6625 + 7433TIP3 H176922 4.747 0.480 10.284 -2.8967 1.3481 0.4215 + 7433TIP3 H276923 4.696 0.452 10.144 1.8485 -1.2065 -1.0381 + 7434TIP3 OH276924 6.068 7.350 8.981 0.2275 0.4400 0.6639 + 7434TIP3 H176925 6.120 7.407 9.037 0.2897 -0.0154 1.0719 + 7434TIP3 H276926 5.978 7.379 8.993 0.2425 0.3476 0.9906 + 7435TIP3 OH276927 9.437 9.484 9.121 -1.0858 -0.4235 -0.0388 + 7435TIP3 H176928 9.470 9.535 9.047 2.1108 -3.1551 -0.7563 + 7435TIP3 H276929 9.495 9.506 9.194 -0.7041 -1.7331 0.0788 + 7436TIP3 OH276930 6.811 1.414 9.879 0.4205 -0.1735 -0.5261 + 7436TIP3 H176931 6.720 1.430 9.902 0.0253 -3.0007 0.1972 + 7436TIP3 H276932 6.860 1.442 9.957 0.0838 0.3345 -0.4933 + 7437TIP3 OH276933 4.928 9.914 11.861 0.3311 0.0465 -0.4398 + 7437TIP3 H176934 4.878 9.832 11.857 -0.5090 0.5679 -0.8917 + 7437TIP3 H276935 5.012 9.889 11.901 -0.5556 -0.7092 1.0502 + 7438TIP3 OH276936 5.358 0.404 10.898 0.0521 0.0388 0.3459 + 7438TIP3 H176937 5.280 0.443 10.858 -0.0407 -1.5956 -1.2360 + 7438TIP3 H276938 5.426 0.413 10.831 0.4441 -1.0281 0.5799 + 7439TIP3 OH276939 9.089 0.379 11.819 -0.4823 0.7261 0.1536 + 7439TIP3 H176940 9.078 0.474 11.824 -1.9397 0.5752 0.0887 + 7439TIP3 H276941 9.001 0.345 11.812 0.0910 -0.5693 -1.2173 + 7440TIP3 OH276942 3.571 7.718 12.212 -0.7033 -0.2681 0.1036 + 7440TIP3 H176943 3.628 7.693 12.140 -1.3121 0.9177 -0.8484 + 7440TIP3 H276944 3.587 7.812 12.224 -0.0910 -0.5845 2.0195 + 7441TIP3 OH276945 7.907 7.275 9.322 -0.1397 -0.8614 0.2525 + 7441TIP3 H176946 7.843 7.228 9.376 -1.1397 -1.1294 -1.0983 + 7441TIP3 H276947 7.936 7.348 9.377 -1.0823 -1.1442 1.1626 + 7442TIP3 OH276948 0.187 10.732 14.056 0.4444 -0.1637 -0.3046 + 7442TIP3 H176949 0.142 10.815 14.041 -0.0187 -0.4566 -0.5498 + 7442TIP3 H276950 0.170 10.713 14.149 0.8754 0.2008 -0.1452 + 7443TIP3 OH276951 5.383 5.788 11.175 0.4610 0.0906 0.8737 + 7443TIP3 H176952 5.435 5.844 11.117 -0.7679 -0.5578 -0.9694 + 7443TIP3 H276953 5.422 5.701 11.164 -0.6176 -0.3052 -0.1400 + 7444TIP3 OH276954 8.297 5.199 10.082 -0.6728 0.4683 0.0269 + 7444TIP3 H176955 8.295 5.118 10.031 -0.1190 -0.3455 1.2599 + 7444TIP3 H276956 8.377 5.243 10.053 -0.0095 -0.3059 0.6550 + 7445TIP3 OH276957 11.393 8.730 9.703 -0.0402 -0.4844 0.6874 + 7445TIP3 H176958 11.392 8.823 9.685 -0.8466 -0.6717 -0.3136 + 7445TIP3 H276959 11.456 8.720 9.776 0.9936 0.6701 -0.0066 + 7446TIP3 OH276960 0.954 1.937 9.849 -0.0855 0.2055 0.2110 + 7446TIP3 H176961 0.992 1.941 9.762 3.1722 -0.8846 1.4144 + 7446TIP3 H276962 0.893 1.863 9.845 3.4839 -3.0859 -0.1729 + 7447TIP3 OH276963 9.146 9.186 7.022 -0.3401 -0.7877 -0.2462 + 7447TIP3 H176964 9.161 9.142 7.105 2.3157 0.2895 -0.0561 + 7447TIP3 H276965 9.076 9.136 6.980 -1.6227 -1.4735 2.4977 + 7448TIP3 OH276966 10.113 9.439 7.996 0.0566 0.1365 -0.2792 + 7448TIP3 H176967 10.199 9.457 8.034 0.3314 1.7235 -1.5534 + 7448TIP3 H276968 10.116 9.346 7.974 1.5630 0.2309 -0.5789 + 7449TIP3 OH276969 5.563 7.657 7.950 0.2365 0.3989 0.1218 + 7449TIP3 H176970 5.626 7.649 8.021 0.0220 -1.7222 0.1517 + 7449TIP3 H276971 5.562 7.570 7.910 -1.8506 0.7019 -0.5878 + 7450TIP3 OH276972 4.056 10.017 12.997 0.3802 0.1831 0.4926 + 7450TIP3 H176973 4.017 10.080 13.057 1.3892 -0.2984 1.6973 + 7450TIP3 H276974 4.003 9.938 13.006 1.2017 -0.2638 1.6537 + 7451TIP3 OH276975 4.199 4.959 12.315 0.5830 -0.0139 0.1360 + 7451TIP3 H176976 4.104 4.951 12.307 0.5085 -1.0987 1.6142 + 7451TIP3 H276977 4.232 4.923 12.232 -0.2836 1.6562 -0.9900 + 7452TIP3 OH276978 5.420 11.053 9.632 0.2408 -0.4549 0.1453 + 7452TIP3 H176979 5.390 11.049 9.723 -0.9194 -0.1727 -0.2058 + 7452TIP3 H276980 5.477 10.977 9.622 -0.3621 -1.0182 0.8493 + 7453TIP3 OH276981 0.942 10.106 9.184 0.3756 0.2023 0.1788 + 7453TIP3 H176982 1.034 10.127 9.169 0.4663 -0.5126 -0.3612 + 7453TIP3 H276983 0.940 10.010 9.188 -0.4838 0.1461 -0.9247 + 7454TIP3 OH276984 1.895 4.267 12.248 0.5137 0.0674 -0.2794 + 7454TIP3 H176985 1.953 4.224 12.186 1.0126 0.0019 0.2257 + 7454TIP3 H276986 1.899 4.213 12.327 1.8272 1.4632 0.6783 + 7455TIP3 OH276987 1.834 7.039 7.320 -0.8074 -0.0549 0.1585 + 7455TIP3 H176988 1.867 6.978 7.387 1.0512 0.1018 -0.5565 + 7455TIP3 H276989 1.739 7.025 7.320 -0.7561 -0.7732 2.1161 + 7456TIP3 OH276990 2.205 10.882 10.006 -0.3558 -0.1378 -0.2549 + 7456TIP3 H176991 2.193 10.935 10.084 -0.6244 -2.0788 1.0808 + 7456TIP3 H276992 2.288 10.913 9.969 -0.6477 1.3835 0.2879 + 7457TIP3 OH276993 9.747 11.534 13.320 -0.1810 0.0249 -0.1487 + 7457TIP3 H176994 9.756 11.462 13.383 -0.4866 -2.1030 -2.3789 + 7457TIP3 H276995 9.838 11.557 13.298 -0.0771 -0.0346 0.2078 + 7458TIP3 OH276996 9.306 10.531 11.332 -0.0544 0.6807 0.7180 + 7458TIP3 H176997 9.400 10.512 11.328 -0.3582 -0.8768 0.2222 + 7458TIP3 H276998 9.266 10.447 11.355 -1.2277 1.6739 2.4999 + 7459TIP3 OH276999 5.576 1.025 8.977 -0.3101 0.1935 -0.3072 + 7459TIP3 H177000 5.633 1.097 8.949 -0.8888 0.4492 -0.8625 + 7459TIP3 H277001 5.590 0.956 8.913 0.4478 -0.3023 0.3813 + 7460TIP3 OH277002 5.720 9.539 12.334 0.1306 -0.5847 -0.2485 + 7460TIP3 H177003 5.625 9.532 12.335 0.0976 -1.2540 -2.4536 + 7460TIP3 H277004 5.749 9.479 12.403 -1.0227 -1.4463 -0.4660 + 7461TIP3 OH277005 7.605 10.248 11.772 0.3587 0.0980 -0.2247 + 7461TIP3 H177006 7.563 10.265 11.856 0.2656 -2.9434 0.4636 + 7461TIP3 H277007 7.686 10.299 11.775 -0.3443 1.2124 1.0316 + 7462TIP3 OH277008 10.719 1.816 11.429 -0.4905 -0.2885 0.0577 + 7462TIP3 H177009 10.782 1.749 11.454 1.0733 0.8256 -0.6931 + 7462TIP3 H277010 10.667 1.831 11.508 -0.0155 -1.4299 0.6177 + 7463TIP3 OH277011 10.790 9.195 10.225 0.2219 -0.1564 0.2500 + 7463TIP3 H177012 10.844 9.271 10.203 0.7828 -0.6556 -0.1308 + 7463TIP3 H277013 10.701 9.222 10.203 0.1782 0.9847 1.6912 + 7464TIP3 OH277014 8.921 7.433 8.612 -0.4154 0.1935 -0.1626 + 7464TIP3 H177015 8.923 7.338 8.621 1.2670 0.0667 -1.3881 + 7464TIP3 H277016 8.914 7.465 8.702 -0.8586 -1.0895 0.2737 + 7465TIP3 OH277017 7.561 8.081 9.423 -0.2810 -0.9783 -0.1135 + 7465TIP3 H177018 7.634 8.142 9.416 -1.4651 0.5193 0.0105 + 7465TIP3 H277019 7.540 8.059 9.332 0.7753 -2.0170 -0.1261 + 7466TIP3 OH277020 10.783 6.734 13.968 -0.0406 -0.5293 -0.6947 + 7466TIP3 H177021 10.873 6.702 13.962 -0.0320 -0.7618 0.4811 + 7466TIP3 H277022 10.766 6.740 14.062 -1.7336 -1.8279 -0.8725 + 7467TIP3 OH277023 2.941 0.492 8.781 -0.5019 -0.0840 0.5707 + 7467TIP3 H177024 2.857 0.537 8.792 -0.7780 -0.8581 1.9822 + 7467TIP3 H277025 3.007 0.558 8.803 -0.8871 -0.2349 2.3572 + 7468TIP3 OH277026 10.272 6.739 13.593 -0.3113 -0.1610 -0.5652 + 7468TIP3 H177027 10.258 6.826 13.556 2.6746 -0.0083 -1.6115 + 7468TIP3 H277028 10.248 6.679 13.523 0.6095 -0.0475 -0.9856 + 7469TIP3 OH277029 9.999 0.713 10.741 0.0379 0.2287 -0.0584 + 7469TIP3 H177030 10.077 0.693 10.690 0.1736 -1.7341 0.8505 + 7469TIP3 H277031 9.939 0.640 10.724 -1.2485 1.2358 -0.0154 + 7470TIP3 OH277032 9.921 2.724 11.756 -0.5791 -0.1131 0.0911 + 7470TIP3 H177033 9.934 2.678 11.673 -1.6785 -1.4134 0.6116 + 7470TIP3 H277034 9.885 2.809 11.730 -3.4056 -1.4431 -0.7076 + 7471TIP3 OH277035 4.926 10.275 12.636 0.2785 0.0002 0.2080 + 7471TIP3 H177036 4.835 10.306 12.644 -0.4129 -1.7617 -0.3964 + 7471TIP3 H277037 4.941 10.268 12.542 0.6190 -0.8709 0.3187 + 7472TIP3 OH277038 5.184 6.450 8.832 -0.1343 -0.0374 0.2089 + 7472TIP3 H177039 5.164 6.501 8.910 -1.8524 -0.1169 -0.1500 + 7472TIP3 H277040 5.165 6.509 8.759 3.3495 0.7513 -0.2380 + 7473TIP3 OH277041 9.790 7.871 7.941 0.0299 0.3198 0.4380 + 7473TIP3 H177042 9.755 7.808 7.878 2.7547 0.3756 -1.3278 + 7473TIP3 H277043 9.830 7.817 8.009 1.3571 0.0738 -0.4861 + 7474TIP3 OH277044 3.315 0.294 14.413 -0.0082 -0.3933 0.0736 + 7474TIP3 H177045 3.376 0.288 14.487 0.3885 0.1978 -0.1995 + 7474TIP3 H277046 3.371 0.307 14.336 -0.4418 -0.5700 -0.2776 + 7475TIP3 OH277047 4.388 1.860 7.858 -1.1139 -0.0462 -0.3375 + 7475TIP3 H177048 4.385 1.843 7.953 2.6989 -1.6784 -0.3039 + 7475TIP3 H277049 4.315 1.809 7.823 -1.6231 -0.7794 1.6059 + 7476TIP3 OH277050 10.848 11.524 8.817 0.3808 -0.3163 -0.1134 + 7476TIP3 H177051 10.860 11.453 8.880 1.7167 0.5499 0.6684 + 7476TIP3 H277052 10.753 11.531 8.806 0.0205 -0.0168 2.4288 + 7477TIP3 OH277053 3.194 8.030 10.975 0.6068 -0.3407 -0.8024 + 7477TIP3 H177054 3.101 8.047 10.955 0.3879 -0.4066 0.1141 + 7477TIP3 H277055 3.201 8.046 11.069 1.6632 0.2319 -0.9710 + 7478TIP3 OH277056 5.718 6.076 12.842 0.2429 -0.2880 0.5724 + 7478TIP3 H177057 5.664 5.998 12.842 0.7242 -0.6414 -0.2275 + 7478TIP3 H277058 5.705 6.115 12.928 -0.6385 -0.8011 0.6818 + 7479TIP3 OH277059 10.340 9.255 9.620 0.2330 -0.1285 -0.2116 + 7479TIP3 H177060 10.365 9.320 9.555 1.3866 -0.8680 -0.5371 + 7479TIP3 H277061 10.272 9.203 9.578 -0.1856 0.4159 -0.2127 + 7480TIP3 OH277062 0.416 3.998 8.328 -0.0592 -0.4534 0.0296 + 7480TIP3 H177063 0.330 4.039 8.322 -0.3273 -1.1715 -1.9497 + 7480TIP3 H277064 0.478 4.068 8.308 -0.2727 -0.2003 0.2613 + 7481TIP3 OH277065 1.689 3.736 14.525 -0.7852 -0.3512 -0.1402 + 7481TIP3 H177066 1.598 3.711 14.505 -1.0228 0.9892 -0.9173 + 7481TIP3 H277067 1.682 3.790 14.603 -0.6796 -0.1315 -0.2813 + 7482TIP3 OH277068 4.930 0.434 11.176 0.4283 0.0624 0.1449 + 7482TIP3 H177069 5.015 0.414 11.138 0.0427 -0.1151 -0.6369 + 7482TIP3 H277070 4.949 0.499 11.244 1.1075 0.4781 -0.4305 + 7483TIP3 OH277071 2.093 9.841 7.720 -0.2477 -0.3944 0.6061 + 7483TIP3 H177072 2.152 9.902 7.763 1.0716 -0.3067 -1.2276 + 7483TIP3 H277073 2.118 9.755 7.754 1.7028 -0.4758 -0.9070 + 7484TIP3 OH277074 7.257 7.947 11.737 -0.1759 0.2081 -0.0239 + 7484TIP3 H177075 7.280 7.994 11.658 -1.4699 0.3714 -0.3309 + 7484TIP3 H277076 7.273 8.010 11.808 1.2412 -0.0312 -0.1103 + 7485TIP3 OH277077 4.054 3.024 11.679 0.2256 0.7276 0.3826 + 7485TIP3 H177078 3.986 2.973 11.723 -1.6346 1.0539 -1.9201 + 7485TIP3 H277079 4.122 2.960 11.657 -0.8913 -0.2815 -0.2237 + 7486TIP3 OH277080 1.457 2.074 13.130 0.0799 0.4334 -0.1349 + 7486TIP3 H177081 1.551 2.090 13.136 0.1365 -0.5495 3.0727 + 7486TIP3 H277082 1.451 1.980 13.111 -0.1511 -0.2736 3.0099 + 7487TIP3 OH277083 3.060 9.319 13.035 -0.3103 -0.0195 -0.0438 + 7487TIP3 H177084 3.127 9.252 13.048 -0.3788 0.1861 1.6113 + 7487TIP3 H277085 3.065 9.340 12.942 0.5185 -1.4620 -0.3597 + 7488TIP3 OH277086 6.553 1.512 7.975 0.3478 -0.5873 0.5408 + 7488TIP3 H177087 6.477 1.482 8.024 -0.3175 1.3056 0.7318 + 7488TIP3 H277088 6.518 1.573 7.910 1.7723 1.1830 1.3379 + 7489TIP3 OH277089 7.660 10.365 7.505 -0.0092 -0.5307 -0.5372 + 7489TIP3 H177090 7.593 10.360 7.437 -0.5370 0.2706 -0.0833 + 7489TIP3 H277091 7.700 10.278 7.504 -0.3690 -0.7083 -1.4957 + 7490TIP3 OH277092 5.798 9.118 9.404 -0.0826 0.6103 -0.3685 + 7490TIP3 H177093 5.824 9.037 9.361 0.3231 0.4928 0.0969 + 7490TIP3 H277094 5.708 9.101 9.434 0.7506 -0.4841 1.6860 + 7491TIP3 OH277095 7.421 2.184 10.872 -0.0454 0.0646 0.6349 + 7491TIP3 H177096 7.404 2.250 10.805 -0.3996 -1.2063 -0.5901 + 7491TIP3 H277097 7.338 2.172 10.917 0.0278 0.4694 0.8776 + 7492TIP3 OH277098 3.421 10.917 8.699 -0.1008 0.2819 0.2107 + 7492TIP3 H177099 3.403 10.974 8.624 0.0178 0.4133 0.2818 + 7492TIP3 H277100 3.392 10.830 8.671 0.1972 0.2766 -0.0898 + 7493TIP3 OH277101 10.075 1.884 7.593 -0.4268 -0.0337 -0.1098 + 7493TIP3 H177102 10.023 1.879 7.513 2.0811 1.6788 -1.9859 + 7493TIP3 H277103 10.156 1.837 7.572 0.1020 0.0191 1.6297 + 7494TIP3 OH277104 0.214 5.773 8.999 -0.3881 -0.0859 -0.1028 + 7494TIP3 H177105 0.299 5.748 9.036 -0.5635 0.1927 0.4876 + 7494TIP3 H277106 0.167 5.690 8.988 -0.5238 -0.1320 0.7632 + 7495TIP3 OH277107 7.004 6.549 11.842 0.0371 -0.5787 -0.4554 + 7495TIP3 H177108 7.003 6.644 11.829 -1.5819 -0.7525 -1.9416 + 7495TIP3 H277109 7.086 6.532 11.889 0.2247 1.5629 0.0871 + 7496TIP3 OH277110 10.981 1.216 14.579 -0.2273 0.2422 -0.0595 + 7496TIP3 H177111 10.896 1.172 14.584 0.3266 -0.6865 2.4054 + 7496TIP3 H277112 10.997 1.227 14.485 -1.7755 -2.1173 -0.6796 + 7497TIP3 OH277113 9.036 11.242 14.504 0.4037 0.0049 -0.5659 + 7497TIP3 H177114 9.039 11.335 14.526 -1.7541 0.4036 -1.6902 + 7497TIP3 H277115 9.068 11.237 14.414 0.3389 -0.3072 -0.5731 + 7498TIP3 OH277116 7.771 3.901 9.312 0.4700 0.0047 0.2898 + 7498TIP3 H177117 7.677 3.908 9.295 0.4210 -0.9373 0.1327 + 7498TIP3 H277118 7.780 3.920 9.405 -0.1512 -2.0063 0.8017 + 7499TIP3 OH277119 8.963 9.606 10.180 -0.0344 0.3942 0.3042 + 7499TIP3 H177120 8.957 9.662 10.257 0.1097 0.3032 0.3818 + 7499TIP3 H277121 9.055 9.582 10.175 0.0319 0.7278 -0.1282 + 7500TIP3 OH277122 4.822 9.858 7.108 0.2394 -0.0804 -0.2552 + 7500TIP3 H177123 4.763 9.919 7.064 -0.0265 -0.3347 -0.2552 + 7500TIP3 H277124 4.765 9.805 7.163 0.4744 -0.2951 -0.2151 + 7501TIP3 OH277125 0.234 11.467 11.031 0.2137 0.4098 0.0598 + 7501TIP3 H177126 0.258 11.469 10.938 0.7802 -0.0880 0.1943 + 7501TIP3 H277127 0.293 11.529 11.073 -1.3194 2.1340 -0.1831 + 7502TIP3 OH277128 1.709 8.531 9.868 -0.3112 -0.0444 0.1289 + 7502TIP3 H177129 1.760 8.474 9.925 -0.4977 -0.6406 -0.2967 + 7502TIP3 H277130 1.746 8.518 9.781 0.1422 1.0531 0.1383 + 7503TIP3 OH277131 8.916 11.506 8.451 -0.3017 0.5554 0.0446 + 7503TIP3 H177132 8.962 11.567 8.510 1.3334 0.6968 -1.2895 + 7503TIP3 H277133 8.979 11.435 8.438 -0.8769 0.2291 -1.0203 + 7504TIP3 OH277134 2.729 6.302 14.743 0.2864 -1.0761 -0.7888 + 7504TIP3 H177135 2.756 6.233 14.804 -1.0005 -1.8896 -1.1151 + 7504TIP3 H277136 2.721 6.380 14.797 1.8958 -1.1067 -0.4373 + 7505TIP3 OH277137 7.940 6.101 9.191 0.1997 0.6602 -0.4132 + 7505TIP3 H177138 7.975 6.063 9.271 0.2947 1.7136 0.0620 + 7505TIP3 H277139 7.850 6.070 9.186 1.2212 -2.4707 -1.8827 + 7506TIP3 OH277140 0.107 6.050 11.186 -0.1173 0.0776 0.0780 + 7506TIP3 H177141 0.082 6.033 11.277 -2.1324 -0.3573 -0.5019 + 7506TIP3 H277142 0.114 6.146 11.180 0.5213 0.0867 0.7807 + 7507TIP3 OH277143 10.004 11.368 7.752 -0.0700 -0.0306 0.2374 + 7507TIP3 H177144 10.079 11.365 7.811 1.1704 -0.3233 -1.2819 + 7507TIP3 H277145 9.966 11.280 7.757 -0.0344 -0.0216 0.6757 + 7508TIP3 OH277146 2.478 1.750 14.340 -0.3662 -0.2272 -0.1981 + 7508TIP3 H177147 2.477 1.710 14.427 -1.5314 -0.7922 -0.4518 + 7508TIP3 H277148 2.394 1.725 14.301 -0.7090 1.6009 -0.7619 + 7509TIP3 OH277149 10.893 2.018 10.061 0.2614 1.5290 -0.7479 + 7509TIP3 H177150 10.847 2.102 10.064 -2.0163 0.3953 -1.2751 + 7509TIP3 H277151 10.856 1.973 9.985 0.0534 -0.6343 0.5253 + 7510TIP3 OH277152 7.316 9.663 9.806 0.3478 -0.2045 0.6329 + 7510TIP3 H177153 7.289 9.578 9.841 -0.5084 0.6028 1.9978 + 7510TIP3 H277154 7.236 9.714 9.800 0.9475 0.7434 0.4541 + 7511TIP3 OH277155 1.148 10.194 6.779 0.1893 0.0967 -0.2036 + 7511TIP3 H177156 1.200 10.144 6.842 -0.7510 -0.5867 0.0506 + 7511TIP3 H277157 1.068 10.143 6.769 -1.2067 1.9795 0.7562 + 7512TIP3 OH277158 8.396 0.409 10.356 -0.2472 0.3967 0.3411 + 7512TIP3 H177159 8.346 0.330 10.377 -0.5559 0.9023 1.6052 + 7512TIP3 H277160 8.405 0.407 10.261 -1.3475 -0.4976 0.2327 + 7513TIP3 OH277161 8.324 1.889 13.926 -0.4786 0.3921 -0.2591 + 7513TIP3 H177162 8.392 1.877 13.860 1.2123 -0.1051 1.4809 + 7513TIP3 H277163 8.294 1.800 13.946 -0.0636 0.4102 0.5108 + 7514TIP3 OH277164 1.321 3.896 9.279 -0.4832 -0.1456 -0.3576 + 7514TIP3 H177165 1.307 3.891 9.374 0.0512 2.3841 -0.0799 + 7514TIP3 H277166 1.414 3.875 9.268 -0.9835 -2.5933 -0.6429 + 7515TIP3 OH277167 2.493 6.399 13.410 0.2633 0.0113 -0.0135 + 7515TIP3 H177168 2.473 6.307 13.393 -1.5635 0.4074 -0.1379 + 7515TIP3 H277169 2.421 6.430 13.463 0.6334 1.4975 -0.3342 + 7516TIP3 OH277170 6.206 10.720 8.624 0.2879 -0.0160 0.6555 + 7516TIP3 H177171 6.220 10.789 8.690 0.0225 0.6932 -0.0180 + 7516TIP3 H277172 6.134 10.752 8.571 -0.2831 -1.1286 0.7249 + 7517TIP3 OH277173 9.874 1.024 11.902 -0.0918 0.5955 0.2149 + 7517TIP3 H177174 9.968 1.038 11.917 -0.2637 3.0945 -0.6733 + 7517TIP3 H277175 9.843 0.984 11.983 1.6649 -0.0297 0.6389 + 7518TIP3 OH277176 2.240 6.008 14.047 0.0020 -0.1462 0.5442 + 7518TIP3 H177177 2.250 5.970 14.134 1.4773 1.0709 0.9565 + 7518TIP3 H277178 2.156 5.975 14.015 -0.3186 -1.0218 2.2125 + 7519TIP3 OH277179 6.219 4.612 10.553 0.0601 -0.8973 0.4405 + 7519TIP3 H177180 6.281 4.653 10.613 0.5026 0.4171 -0.8440 + 7519TIP3 H277181 6.133 4.643 10.581 0.2566 -0.3527 0.4592 + 7520TIP3 OH277182 8.268 9.429 12.137 0.4341 -0.0246 0.9633 + 7520TIP3 H177183 8.237 9.496 12.076 -0.5575 0.1120 1.5994 + 7520TIP3 H277184 8.359 9.413 12.110 -0.3103 -0.8623 -1.3638 + 7521TIP3 OH277185 3.942 0.647 13.402 0.1397 0.4664 -0.7525 + 7521TIP3 H177186 3.944 0.553 13.385 1.4370 0.5505 -1.1828 + 7521TIP3 H277187 3.874 0.680 13.344 -0.0904 -0.1591 -0.8502 + 7522TIP3 OH277188 8.479 3.012 12.125 0.7719 0.0223 0.0900 + 7522TIP3 H177189 8.568 3.018 12.090 0.8067 1.5991 0.3458 + 7522TIP3 H277190 8.488 2.968 12.209 0.8519 -2.6980 -1.2367 + 7523TIP3 OH277191 11.346 2.917 11.477 0.1715 0.5858 -0.1125 + 7523TIP3 H177192 11.317 2.923 11.386 -1.0434 -1.2698 0.0963 + 7523TIP3 H277193 11.378 2.827 11.486 0.0004 0.6481 1.3529 + 7524TIP3 OH277194 0.658 8.465 14.198 -0.1003 -0.0354 -0.5769 + 7524TIP3 H177195 0.687 8.374 14.206 -0.1540 0.0903 1.5985 + 7524TIP3 H277196 0.596 8.477 14.270 -0.6258 1.5438 -1.2438 + 7525TIP3 OH277197 8.898 11.495 11.617 0.3561 -0.2146 -0.2376 + 7525TIP3 H177198 8.950 11.488 11.537 0.0614 -0.3492 -0.4220 + 7525TIP3 H277199 8.948 11.446 11.682 0.2094 -0.7854 -0.5449 + 7526TIP3 OH277200 10.496 11.578 11.489 0.3820 -0.3561 -0.0430 + 7526TIP3 H177201 10.559 11.650 11.498 -1.1118 1.0575 -0.2970 + 7526TIP3 H277202 10.549 11.499 11.492 2.2178 0.7808 -0.7000 + 7527TIP3 OH277203 11.033 0.620 11.966 0.8683 -0.0002 0.1127 + 7527TIP3 H177204 11.056 0.707 11.932 0.4251 0.2534 0.4530 + 7527TIP3 H277205 10.976 0.638 12.041 3.2095 -0.4999 2.1146 + 7528TIP3 OH277206 8.917 7.922 14.449 -0.2016 0.0711 -0.4585 + 7528TIP3 H177207 8.961 7.838 14.436 -0.2314 0.2662 -1.9809 + 7528TIP3 H277208 8.877 7.915 14.535 -2.2705 -2.4375 -1.4953 + 7529TIP3 OH277209 0.939 11.433 12.327 -0.4004 -0.0507 0.5577 + 7529TIP3 H177210 0.885 11.508 12.302 1.4087 0.1990 -3.3824 + 7529TIP3 H277211 0.884 11.356 12.310 -0.2430 0.2585 -1.6039 + 7530TIP3 OH277212 6.783 10.132 8.593 0.1113 0.7164 -0.3510 + 7530TIP3 H177213 6.720 10.073 8.636 -0.4299 0.4637 -1.4494 + 7530TIP3 H277214 6.761 10.219 8.627 -0.6947 0.6018 -0.5615 + 7531TIP3 OH277215 3.884 3.717 7.783 0.7541 -0.2334 0.3477 + 7531TIP3 H177216 3.838 3.738 7.702 0.8190 0.5188 0.4941 + 7531TIP3 H277217 3.859 3.627 7.803 -0.6532 0.1508 0.4128 + 7532TIP3 OH277218 6.439 0.166 8.823 -0.0283 -0.2604 0.0492 + 7532TIP3 H177219 6.521 0.174 8.872 0.1509 -1.0349 -0.1097 + 7532TIP3 H277220 6.435 0.074 8.798 -1.6985 -0.5649 1.3421 + 7533TIP3 OH277221 4.844 2.949 8.913 0.1070 -0.6572 -0.0983 + 7533TIP3 H177222 4.749 2.945 8.918 -0.1536 0.0173 -2.7630 + 7533TIP3 H277223 4.862 3.027 8.860 2.1364 -0.8175 0.2636 + 7534TIP3 OH277224 2.546 7.963 12.190 0.0668 -0.6338 -0.1464 + 7534TIP3 H177225 2.467 7.960 12.243 -1.1605 2.4685 -1.5826 + 7534TIP3 H277226 2.516 7.946 12.100 0.9241 0.9513 -0.7606 + 7535TIP3 OH277227 7.914 9.851 9.261 -0.1427 -0.5201 -0.3850 + 7535TIP3 H177228 7.841 9.873 9.319 0.0729 -0.9415 0.0489 + 7535TIP3 H277229 7.991 9.855 9.317 0.0264 -1.3027 -0.5524 + 7536TIP3 OH277230 8.134 1.437 9.111 0.4789 0.3248 -0.1441 + 7536TIP3 H177231 8.125 1.521 9.067 1.3392 -0.2378 -1.4417 + 7536TIP3 H277232 8.063 1.384 9.077 1.3024 -0.1969 -1.1013 + 7537TIP3 OH277233 11.406 9.923 9.811 -0.2549 -0.4551 0.2924 + 7537TIP3 H177234 11.422 9.996 9.871 2.5183 -0.2020 -0.5895 + 7537TIP3 H277235 11.357 9.962 9.739 1.6814 0.7959 -0.4521 + 7538TIP3 OH277236 7.703 10.872 9.058 0.2637 -0.0504 -0.0666 + 7538TIP3 H177237 7.773 10.902 8.999 0.7032 -0.9785 -0.0373 + 7538TIP3 H277238 7.727 10.782 9.079 -0.3916 -0.0344 0.7895 + 7539TIP3 OH277239 0.996 2.843 13.447 0.3212 -0.1622 0.0723 + 7539TIP3 H177240 1.065 2.809 13.504 0.5084 0.6323 0.3270 + 7539TIP3 H277241 1.007 2.938 13.450 -0.0164 -0.0842 -0.8526 + 7540TIP3 OH277242 10.070 4.729 9.817 0.7706 0.3400 -0.0937 + 7540TIP3 H177243 10.094 4.684 9.736 2.2741 -0.2422 0.6378 + 7540TIP3 H277244 9.979 4.704 9.833 0.8184 -0.4568 -0.9903 + 7541TIP3 OH277245 9.930 1.363 10.802 1.2239 0.0736 -1.3479 + 7541TIP3 H177246 9.895 1.405 10.880 0.1729 -0.7479 -1.3504 + 7541TIP3 H277247 9.861 1.301 10.775 0.9716 1.2621 -3.7006 + 7542TIP3 OH277248 2.961 6.195 8.844 -0.4540 0.2290 -0.6966 + 7542TIP3 H177249 2.998 6.210 8.930 -3.2395 2.9382 0.2215 + 7542TIP3 H277250 2.931 6.104 8.846 0.6820 -0.1392 0.6811 + 7543TIP3 OH277251 6.324 11.074 13.417 -0.2752 0.1341 1.0401 + 7543TIP3 H177252 6.293 11.161 13.393 1.4773 1.1537 2.2406 + 7543TIP3 H277253 6.295 11.062 13.508 -0.8019 -0.7018 0.7755 + 7544TIP3 OH277254 4.987 1.923 12.750 0.0065 -0.0935 -0.8552 + 7544TIP3 H177255 5.010 2.014 12.732 -2.0533 0.5946 -0.2881 + 7544TIP3 H277256 4.915 1.904 12.690 0.1187 -1.2226 -0.6574 + 7545TIP3 OH277257 11.389 1.247 8.595 0.1571 0.2303 -0.3233 + 7545TIP3 H177258 11.366 1.182 8.528 0.0912 -0.1084 0.0215 + 7545TIP3 H277259 11.308 1.296 8.609 0.1133 0.1652 -0.3451 + 7546TIP3 OH277260 9.502 9.419 12.836 -0.2174 0.3837 0.1004 + 7546TIP3 H177261 9.464 9.346 12.786 -0.6159 0.5193 0.2044 + 7546TIP3 H277262 9.556 9.376 12.903 0.7511 0.2083 -0.7722 + 7547TIP3 OH277263 3.071 5.469 10.866 0.0257 0.0026 -0.2846 + 7547TIP3 H177264 3.155 5.427 10.852 -0.1431 -0.7215 0.7622 + 7547TIP3 H277265 3.034 5.424 10.942 -1.6658 -0.2567 -1.2079 + 7548TIP3 OH277266 2.749 8.869 10.884 0.2054 0.4464 -0.0902 + 7548TIP3 H177267 2.836 8.847 10.917 1.1639 0.7546 -2.2566 + 7548TIP3 H277268 2.755 8.962 10.862 -0.6521 0.4474 -0.3352 + 7549TIP3 OH277269 9.263 9.277 10.482 0.2899 -0.7408 -0.5109 + 7549TIP3 H177270 9.196 9.223 10.524 0.6410 -1.1766 -0.5057 + 7549TIP3 H277271 9.228 9.366 10.485 0.9725 -0.4938 2.1208 + 7550TIP3 OH277272 4.924 6.856 13.535 0.1761 -0.9264 -0.4285 + 7550TIP3 H177273 4.861 6.927 13.542 1.2146 0.0122 -0.2757 + 7550TIP3 H277274 4.929 6.837 13.441 0.3161 -0.3937 -0.5304 + 7551TIP3 OH277275 2.684 7.774 13.442 -0.1883 0.5937 1.0026 + 7551TIP3 H177276 2.591 7.776 13.463 0.0316 -0.9754 2.3051 + 7551TIP3 H277277 2.722 7.714 13.505 1.9089 1.9837 1.1838 + 7552TIP3 OH277278 7.362 9.709 7.182 0.3794 -0.2348 -0.4600 + 7552TIP3 H177279 7.312 9.644 7.132 0.0533 -0.1047 -0.3112 + 7552TIP3 H277280 7.329 9.793 7.151 1.2020 -0.1207 -1.0577 + 7553TIP3 OH277281 7.400 4.784 11.553 -0.4883 0.7071 -0.2768 + 7553TIP3 H177282 7.343 4.711 11.529 0.0293 -0.0443 0.6775 + 7553TIP3 H277283 7.391 4.846 11.482 -1.0562 -0.2297 -1.0482 + 7554TIP3 OH277284 9.150 7.040 10.859 0.0672 0.1433 0.1880 + 7554TIP3 H177285 9.113 7.120 10.896 2.4567 0.9363 1.0218 + 7554TIP3 H277286 9.080 6.976 10.867 -0.9347 1.3853 2.2291 + 7555TIP3 OH277287 10.417 8.991 9.725 -0.3270 -0.3783 -0.0537 + 7555TIP3 H177288 10.329 8.985 9.762 -1.0916 -0.9947 -1.8288 + 7555TIP3 H277289 10.402 9.022 9.635 1.2695 -0.5339 -0.3978 + 7556TIP3 OH277290 3.482 1.493 14.340 0.4280 -0.1750 -0.3715 + 7556TIP3 H177291 3.396 1.511 14.377 1.6417 2.1248 1.7167 + 7556TIP3 H277292 3.508 1.409 14.376 -0.4953 -0.3624 -0.1391 + 7557TIP3 OH277293 9.116 8.408 10.335 -0.0550 -0.0495 0.5652 + 7557TIP3 H177294 9.148 8.412 10.425 0.8999 0.6320 0.2251 + 7557TIP3 H277295 9.075 8.322 10.327 2.5875 -1.4439 0.7910 + 7558TIP3 OH277296 7.264 10.339 13.132 0.0958 -0.5851 0.3201 + 7558TIP3 H177297 7.249 10.310 13.042 2.2894 0.8801 -0.6041 + 7558TIP3 H277298 7.326 10.412 13.124 -0.5653 0.3983 2.9398 + 7559TIP3 OH277299 0.417 9.672 11.184 0.1573 0.2035 0.5865 + 7559TIP3 H177300 0.393 9.734 11.115 0.9575 1.1570 1.1324 + 7559TIP3 H277301 0.379 9.589 11.156 -0.4673 0.8153 -0.4466 + 7560TIP3 OH277302 0.410 11.399 7.770 -0.3883 -0.2696 -0.3129 + 7560TIP3 H177303 0.491 11.351 7.793 0.4765 0.9726 -0.6763 + 7560TIP3 H277304 0.427 11.489 7.798 -1.4537 0.1168 -0.8863 + 7561TIP3 OH277305 11.512 3.017 7.004 0.4491 -0.0213 0.0987 + 7561TIP3 H177306 11.421 2.991 7.017 -1.2246 5.3121 1.9753 + 7561TIP3 H277307 11.513 3.058 6.918 1.3325 -0.7345 -0.2426 + 7562TIP3 OH277308 8.334 1.452 13.544 0.3641 0.0120 0.1767 + 7562TIP3 H177309 8.304 1.385 13.606 1.1536 -0.7519 -0.2495 + 7562TIP3 H277310 8.425 1.430 13.527 0.8016 1.5499 0.4632 + 7563TIP3 OH277311 7.885 7.151 10.295 -0.2151 0.0216 0.1636 + 7563TIP3 H177312 7.826 7.113 10.230 -0.1325 1.9912 -1.1431 + 7563TIP3 H277313 7.971 7.149 10.253 0.1304 -0.1503 0.8687 + 7564TIP3 OH277314 5.602 4.363 10.165 -0.0171 0.3896 -0.3034 + 7564TIP3 H177315 5.651 4.383 10.085 -1.0045 0.2588 -0.9588 + 7564TIP3 H277316 5.637 4.278 10.194 -0.1252 0.1062 -0.9835 + 7565TIP3 OH277317 5.660 7.975 10.677 -0.0912 -0.3819 -0.2210 + 7565TIP3 H177318 5.688 8.046 10.736 -1.7374 0.0779 0.0485 + 7565TIP3 H277319 5.630 7.905 10.736 -0.8758 -0.2832 -0.4903 + 7566TIP3 OH277320 9.510 2.579 9.152 -0.1133 0.1133 0.1065 + 7566TIP3 H177321 9.419 2.604 9.167 -0.0309 1.0294 -0.8003 + 7566TIP3 H277322 9.553 2.590 9.237 -0.6738 0.4607 0.3475 + 7567TIP3 OH277323 7.533 2.591 7.582 -0.6121 0.1811 0.3257 + 7567TIP3 H177324 7.523 2.562 7.491 -0.1236 1.5652 -0.2057 + 7567TIP3 H277325 7.460 2.551 7.629 -2.2639 1.2888 -1.1594 + 7568TIP3 OH277326 10.294 1.595 8.531 -0.1822 0.5294 -0.3287 + 7568TIP3 H177327 10.379 1.583 8.488 0.9770 2.8230 1.1232 + 7568TIP3 H277328 10.269 1.507 8.559 0.8027 -0.4674 -2.3464 + 7569TIP3 OH277329 4.849 1.365 9.027 -0.2917 0.3971 -0.3071 + 7569TIP3 H177330 4.944 1.360 9.020 -0.2762 0.1429 0.0714 + 7569TIP3 H277331 4.833 1.444 9.079 -0.2911 0.4712 -0.4187 + 7570TIP3 OH277332 7.029 3.184 8.610 0.8603 -0.0132 -0.4307 + 7570TIP3 H177333 7.047 3.129 8.687 0.6305 0.9892 0.3532 + 7570TIP3 H277334 6.953 3.142 8.569 1.1825 -0.7404 -0.3133 + 7571TIP3 OH277335 5.662 6.454 12.897 0.1110 0.1098 0.7744 + 7571TIP3 H177336 5.576 6.483 12.868 -0.5789 -0.2506 2.3470 + 7571TIP3 H277337 5.645 6.381 12.955 1.6127 -1.1246 -0.2524 + 7572TIP3 OH277338 9.029 9.292 9.490 0.6107 -0.1837 -0.0352 + 7572TIP3 H177339 8.979 9.257 9.563 0.8474 0.6125 0.5224 + 7572TIP3 H277340 9.032 9.387 9.506 -1.3892 0.3729 -2.3234 + 7573TIP3 OH277341 10.377 10.472 11.122 0.5125 0.1221 -0.1577 + 7573TIP3 H177342 10.375 10.555 11.168 -0.8401 -1.0268 1.9989 + 7573TIP3 H277343 10.305 10.421 11.159 -0.2122 -1.2012 -3.0535 + 7574TIP3 OH277344 4.465 6.648 12.773 -0.2658 0.3747 0.7206 + 7574TIP3 H177345 4.461 6.738 12.806 -0.7478 0.5535 0.1824 + 7574TIP3 H277346 4.384 6.608 12.802 -0.4123 0.3500 0.2805 + 7575TIP3 OH277347 4.271 1.860 8.344 0.5377 0.2637 -0.0545 + 7575TIP3 H177348 4.175 1.859 8.342 0.4758 2.4806 -1.7198 + 7575TIP3 H277349 4.293 1.903 8.427 0.1207 -0.3694 0.3957 + 7576TIP3 OH277350 1.347 5.675 12.383 -0.1240 -0.4012 0.0410 + 7576TIP3 H177351 1.328 5.617 12.457 -0.2119 0.3788 0.6387 + 7576TIP3 H277352 1.440 5.692 12.390 -0.2330 0.0947 0.2807 + 7577TIP3 OH277353 10.341 0.483 14.934 0.4023 0.4109 -0.3106 + 7577TIP3 H177354 10.315 0.405 14.983 1.1123 0.9758 1.0084 + 7577TIP3 H277355 10.418 0.516 14.980 0.7067 1.3368 -1.4418 + 7578TIP3 OH277356 2.683 10.163 7.922 -0.4579 -0.3625 -0.7650 + 7578TIP3 H177357 2.588 10.175 7.921 -0.3391 0.9273 0.6058 + 7578TIP3 H277358 2.703 10.128 7.835 -2.3440 -2.1720 -0.5714 + 7579TIP3 OH277359 3.857 6.592 12.993 0.3182 -0.2630 0.1713 + 7579TIP3 H177360 3.766 6.619 13.009 0.0258 -1.0345 -0.1267 + 7579TIP3 H277361 3.853 6.545 12.910 0.7851 -1.2406 0.6835 + 7580TIP3 OH277362 8.850 5.512 12.105 0.4804 -0.4929 -0.3695 + 7580TIP3 H177363 8.925 5.476 12.152 0.7562 -1.3445 -1.4238 + 7580TIP3 H277364 8.887 5.573 12.042 0.0757 1.0124 0.7943 + 7581TIP3 OH277365 2.180 6.044 10.608 -0.0670 -0.4494 -0.1873 + 7581TIP3 H177366 2.244 6.063 10.677 -0.9900 -0.1371 0.5928 + 7581TIP3 H277367 2.225 6.069 10.527 0.6898 0.0717 0.3748 + 7582TIP3 OH277368 0.405 5.944 9.228 -0.0374 -0.1622 0.2811 + 7582TIP3 H177369 0.410 5.854 9.197 2.4443 0.0622 -0.1755 + 7582TIP3 H277370 0.489 5.959 9.272 -0.7584 1.6654 1.1341 + 7583TIP3 OH277371 8.347 1.341 8.237 -0.3822 0.1615 0.2377 + 7583TIP3 H177372 8.306 1.310 8.157 -0.9217 0.8279 0.2478 + 7583TIP3 H277373 8.301 1.296 8.308 1.4446 -2.0108 0.1441 + 7584TIP3 OH277374 2.618 3.293 9.880 -0.2610 0.2482 0.3065 + 7584TIP3 H177375 2.579 3.243 9.951 1.0559 0.1061 0.9417 + 7584TIP3 H277376 2.662 3.227 9.826 -1.7036 0.2794 -0.9791 + 7585TIP3 OH277377 7.699 6.118 9.893 0.0575 0.1891 0.6112 + 7585TIP3 H177378 7.660 6.099 9.807 -0.7989 -1.1863 1.2690 + 7585TIP3 H277379 7.769 6.181 9.874 0.0733 -0.2969 -1.1368 + 7586TIP3 OH277380 7.813 5.923 11.435 0.1260 0.0926 -0.1961 + 7586TIP3 H177381 7.834 5.959 11.521 1.7168 -2.1892 0.4683 + 7586TIP3 H277382 7.745 5.859 11.452 1.1929 -1.1369 -0.4199 + 7587TIP3 OH277383 2.101 0.180 12.362 -0.5057 0.3707 0.0047 + 7587TIP3 H177384 2.133 0.091 12.349 -1.3172 0.2414 -1.2793 + 7587TIP3 H277385 2.042 0.174 12.437 0.6474 0.1614 0.9207 + 7588TIP3 OH277386 4.610 5.438 10.510 -0.3408 0.5107 -0.2773 + 7588TIP3 H177387 4.587 5.468 10.423 -0.2968 0.7477 -0.2087 + 7588TIP3 H277388 4.565 5.354 10.520 -2.8090 1.8332 0.5858 + 7589TIP3 OH277389 6.309 11.487 9.747 0.0541 -0.1513 -0.3134 + 7589TIP3 H177390 6.285 11.571 9.709 -1.3505 -1.1387 -1.7022 + 7589TIP3 H277391 6.393 11.464 9.706 -0.6599 -0.4475 -1.6649 + 7590TIP3 OH277392 3.485 2.139 9.940 0.1324 0.0417 -0.1224 + 7590TIP3 H177393 3.427 2.149 10.015 0.6554 2.2744 0.0736 + 7590TIP3 H277394 3.460 2.211 9.881 1.6062 0.0614 -0.7608 + 7591TIP3 OH277395 6.733 1.780 11.687 0.5059 0.3021 -0.2497 + 7591TIP3 H177396 6.700 1.777 11.777 1.0995 0.6705 -0.0166 + 7591TIP3 H277397 6.714 1.869 11.658 -0.9222 -0.2056 -0.9772 + 7592TIP3 OH277398 7.725 7.046 8.533 -0.1058 -0.3644 0.3485 + 7592TIP3 H177399 7.726 6.951 8.523 0.2060 -0.3625 0.3563 + 7592TIP3 H277400 7.632 7.070 8.525 -0.0308 -0.4968 -1.3504 + 7593TIP3 OH277401 11.088 3.560 9.681 1.2608 -0.1872 0.1110 + 7593TIP3 H177402 11.163 3.601 9.723 1.0618 0.5822 -0.2722 + 7593TIP3 H277403 11.072 3.481 9.733 1.8676 0.0297 0.6397 + 7594TIP3 OH277404 6.063 0.561 10.513 -0.3466 -0.2196 -0.2852 + 7594TIP3 H177405 6.140 0.607 10.546 -1.6288 1.5158 0.4304 + 7594TIP3 H277406 6.019 0.626 10.457 -2.1006 -0.6062 0.5723 + 7595TIP3 OH277407 4.616 8.087 10.211 -0.2264 -0.0373 -0.4170 + 7595TIP3 H177408 4.709 8.071 10.192 -0.1237 0.5280 -0.4239 + 7595TIP3 H277409 4.574 8.091 10.125 -0.1057 0.5485 -0.4535 + 7596TIP3 OH277410 11.470 0.238 12.148 0.2370 0.0963 -0.1341 + 7596TIP3 H177411 11.455 0.313 12.205 -0.2748 -0.4579 0.4735 + 7596TIP3 H277412 11.543 0.265 12.092 0.0918 1.0260 0.0998 + 7597TIP3 OH277413 8.990 10.700 11.041 -0.3354 -0.0161 -0.0898 + 7597TIP3 H177414 8.956 10.693 11.130 -1.2907 -0.9515 -0.5142 + 7597TIP3 H277415 9.081 10.671 11.048 -0.9200 -1.8967 0.2874 + 7598TIP3 OH277416 1.515 0.577 8.835 0.5559 0.1296 -0.3855 + 7598TIP3 H177417 1.501 0.646 8.900 2.7400 -0.0121 0.2900 + 7598TIP3 H277418 1.464 0.605 8.759 0.1999 1.7078 0.4006 + 7599TIP3 OH277419 1.321 4.579 8.057 -0.2032 -0.1418 0.0845 + 7599TIP3 H177420 1.394 4.640 8.061 -0.3176 -0.0629 1.5110 + 7599TIP3 H277421 1.252 4.620 8.108 -1.1067 -0.4264 -0.8618 + 7600TIP3 OH277422 4.829 6.536 8.903 -0.0411 -0.0954 0.0819 + 7600TIP3 H177423 4.817 6.602 8.835 0.7200 -1.7335 -1.7598 + 7600TIP3 H277424 4.879 6.580 8.972 -2.9750 2.3656 0.8647 + 7601TIP3 OH277425 3.515 9.365 8.051 -0.2649 -0.0522 -0.3146 + 7601TIP3 H177426 3.424 9.338 8.040 0.0635 -0.8901 -1.1551 + 7601TIP3 H277427 3.511 9.449 8.095 -1.4966 0.5053 -1.4521 + 7602TIP3 OH277428 8.261 7.207 9.861 -0.0333 0.4193 -0.1032 + 7602TIP3 H177429 8.299 7.176 9.779 -0.4820 -0.2158 -0.0711 + 7602TIP3 H277430 8.323 7.273 9.893 -0.6616 1.9096 -1.7901 + 7603TIP3 OH277431 6.635 5.294 8.733 -0.0243 0.1261 0.5672 + 7603TIP3 H177432 6.565 5.234 8.758 1.0576 -1.5401 -0.1635 + 7603TIP3 H277433 6.590 5.372 8.702 -1.5825 -1.0052 -0.1701 + 7604TIP3 OH277434 9.821 5.162 9.995 -0.4575 -0.0665 0.0420 + 7604TIP3 H177435 9.729 5.143 9.976 -0.9954 1.5610 0.8593 + 7604TIP3 H277436 9.869 5.111 9.930 -1.8448 -2.2671 0.6215 + 7605TIP3 OH277437 9.427 10.764 14.765 0.1237 -0.0810 -0.0157 + 7605TIP3 H177438 9.502 10.768 14.825 1.3049 1.6309 -1.4916 + 7605TIP3 H277439 9.353 10.796 14.816 1.3182 2.4150 0.2987 + 7606TIP3 OH277440 10.161 4.521 12.698 -0.2551 -0.6883 -0.2277 + 7606TIP3 H177441 10.087 4.461 12.702 -0.9143 0.1731 1.1633 + 7606TIP3 H277442 10.133 4.590 12.637 -0.4620 -0.5644 0.0035 + 7607TIP3 OH277443 0.787 4.898 9.813 -0.1880 -0.2626 0.2772 + 7607TIP3 H177444 0.840 4.895 9.893 0.7099 -1.4303 -0.3378 + 7607TIP3 H277445 0.814 4.978 9.769 -0.8889 0.5442 1.2409 + 7608TIP3 OH277446 1.123 10.708 9.477 -0.0876 -0.2735 0.3465 + 7608TIP3 H177447 1.060 10.651 9.433 -0.5469 -0.5942 1.3897 + 7608TIP3 H277448 1.092 10.796 9.458 0.4652 -0.3576 -1.0457 + 7609TIP3 OH277449 5.457 7.984 13.118 -0.6000 -0.0217 -0.2309 + 7609TIP3 H177450 5.478 8.024 13.033 -0.4954 -1.0342 -0.7051 + 7609TIP3 H277451 5.391 7.917 13.096 0.9795 -1.7899 0.1143 + 7610TIP3 OH277452 8.613 6.690 11.052 -0.1568 0.3415 0.2177 + 7610TIP3 H177453 8.590 6.597 11.051 -0.8302 0.5018 0.0465 + 7610TIP3 H277454 8.627 6.710 11.144 -0.0105 0.0693 0.2557 + 7611TIP3 OH277455 10.401 2.403 12.991 0.2288 0.1251 -0.2454 + 7611TIP3 H177456 10.352 2.328 12.958 -0.5486 0.4788 0.0828 + 7611TIP3 H277457 10.364 2.478 12.944 0.3033 0.4265 0.1731 + 7612TIP3 OH277458 11.175 6.689 11.202 -0.2887 0.5191 0.4538 + 7612TIP3 H177459 11.265 6.711 11.226 -0.1987 0.1607 0.4567 + 7612TIP3 H277460 11.121 6.724 11.273 -0.1179 0.4145 0.6365 + 7613TIP3 OH277461 0.975 11.206 8.957 -0.2685 0.3040 0.8040 + 7613TIP3 H177462 0.949 11.199 8.865 0.1274 0.1964 0.7008 + 7613TIP3 H277463 1.030 11.284 8.960 -2.1087 1.6652 1.3669 + 7614TIP3 OH277464 11.411 6.836 11.285 0.7053 -0.8906 -0.4197 + 7614TIP3 H177465 11.425 6.902 11.353 1.4004 -1.2435 -0.2099 + 7614TIP3 H277466 11.455 6.872 11.208 -1.8058 0.4849 -1.3430 + 7615TIP3 OH277467 2.674 4.472 14.687 0.5329 -0.0090 0.1224 + 7615TIP3 H177468 2.720 4.546 14.726 0.7263 0.7210 -1.4509 + 7615TIP3 H277469 2.596 4.461 14.741 0.8834 0.8388 0.8221 + 7616TIP3 OH277470 3.559 2.492 8.515 -0.7724 0.1264 0.2881 + 7616TIP3 H177471 3.595 2.531 8.436 0.4814 -0.5989 0.4675 + 7616TIP3 H277472 3.562 2.563 8.580 1.6627 -0.2374 0.6661 + 7617TIP3 OH277473 8.447 2.181 10.565 0.1717 0.0390 0.2944 + 7617TIP3 H177474 8.521 2.122 10.582 -0.5183 -1.9120 -2.6718 + 7617TIP3 H277475 8.403 2.142 10.490 -1.7620 3.1318 -0.3369 + 7618TIP3 OH277476 9.077 3.699 8.656 0.0476 -0.0666 -0.3678 + 7618TIP3 H177477 9.050 3.788 8.675 1.5901 -0.0706 2.4086 + 7618TIP3 H277478 9.003 3.644 8.681 -0.1335 0.3206 -0.0604 + 7619TIP3 OH277479 0.036 9.216 12.227 -0.7834 0.0656 -0.4392 + 7619TIP3 H177480 0.075 9.292 12.271 -1.8893 0.5543 -0.2680 + 7619TIP3 H277481 0.075 9.216 12.140 -0.2857 0.4522 -0.2211 + 7620TIP3 OH277482 0.248 0.408 14.757 -0.1729 -0.7872 -0.3916 + 7620TIP3 H177483 0.327 0.460 14.767 -0.1360 -1.0385 0.7636 + 7620TIP3 H277484 0.223 0.384 14.846 -0.7232 -1.9356 -0.8217 + 7621TIP3 OH277485 5.796 7.232 10.861 0.2818 -0.1979 0.1680 + 7621TIP3 H177486 5.857 7.168 10.897 0.2370 -0.4470 -0.1902 + 7621TIP3 H277487 5.849 7.309 10.841 0.7729 -0.9113 -1.4850 + 7622TIP3 OH277488 4.635 8.743 8.635 0.4066 -0.2517 -0.7875 + 7622TIP3 H177489 4.681 8.748 8.551 1.7047 1.7116 -0.0409 + 7622TIP3 H277490 4.551 8.785 8.619 1.3732 1.8399 -0.7358 + 7623TIP3 OH277491 2.739 5.957 8.623 0.0585 0.2818 0.0628 + 7623TIP3 H177492 2.698 5.880 8.582 -0.3430 0.1277 0.7468 + 7623TIP3 H277493 2.819 5.971 8.571 1.2212 -1.8330 1.1197 + 7624TIP3 OH277494 4.870 3.506 8.549 -0.7725 0.7082 -0.7239 + 7624TIP3 H177495 4.825 3.488 8.631 -0.5164 -1.6561 -1.0320 + 7624TIP3 H277496 4.801 3.501 8.482 -0.9052 2.1955 -0.7236 + 7625TIP3 OH277497 10.952 8.133 9.820 -0.7393 -0.0735 0.2280 + 7625TIP3 H177498 10.989 8.168 9.901 -1.9928 -0.0166 0.7986 + 7625TIP3 H277499 11.028 8.101 9.771 0.0906 0.3557 1.1878 + 7626TIP3 OH277500 2.291 10.240 8.379 -0.2880 0.2153 0.4090 + 7626TIP3 H177501 2.366 10.252 8.320 -0.7642 -2.4631 -0.8738 + 7626TIP3 H277502 2.220 10.211 8.322 -1.1693 -1.1122 2.0925 + 7627TIP3 OH277503 0.046 3.824 8.343 -0.6924 -0.2119 -0.2305 + 7627TIP3 H177504 0.032 3.776 8.425 -0.6433 -0.1050 -0.1600 + 7627TIP3 H277505 -0.034 3.810 8.293 -0.9901 0.2521 0.1005 + 7628TIP3 OH277506 10.824 7.056 7.982 -0.0242 -0.4822 0.1866 + 7628TIP3 H177507 10.799 7.061 7.889 -0.7323 0.4537 0.4202 + 7628TIP3 H277508 10.820 6.962 8.002 0.8370 -0.7874 -0.9075 + 7629TIP3 OH277509 2.498 7.636 12.882 0.1102 0.2361 0.2736 + 7629TIP3 H177510 2.412 7.620 12.922 -0.4823 0.8219 -0.7167 + 7629TIP3 H277511 2.531 7.715 12.925 0.0469 0.1392 0.4979 + 7630TIP3 OH277512 1.689 8.450 11.699 0.1157 -0.9454 0.3411 + 7630TIP3 H177513 1.595 8.464 11.693 0.6578 3.7965 -2.7477 + 7630TIP3 H277514 1.720 8.517 11.759 1.7392 -0.2138 -1.2302 + 7631TIP3 OH277515 9.308 2.370 13.095 -0.0529 -0.2934 -0.6362 + 7631TIP3 H177516 9.305 2.278 13.071 1.6816 -0.8271 0.9094 + 7631TIP3 H277517 9.335 2.370 13.187 0.2989 1.7505 -0.6880 + 7632TIP3 OH277518 0.301 8.164 11.219 -0.0810 -0.6300 0.5673 + 7632TIP3 H177519 0.390 8.130 11.212 0.4056 0.2635 1.7877 + 7632TIP3 H277520 0.293 8.226 11.147 0.5648 -0.1927 0.8549 + 7633TIP3 OH277521 10.879 4.847 7.621 -0.0060 0.0642 0.2614 + 7633TIP3 H177522 10.795 4.882 7.590 1.2011 1.2881 -1.9315 + 7633TIP3 H277523 10.915 4.801 7.545 1.8409 0.6490 0.7227 + 7634TIP3 OH277524 6.293 1.683 8.014 0.2696 0.2024 0.1205 + 7634TIP3 H177525 6.354 1.675 7.940 0.4451 -1.5986 0.4043 + 7634TIP3 H277526 6.283 1.593 8.046 0.4299 0.9542 2.4733 + 7635TIP3 OH277527 4.179 10.143 7.783 -0.0488 -0.2966 -0.1182 + 7635TIP3 H177528 4.166 10.164 7.691 -0.4937 0.3454 0.0911 + 7635TIP3 H277529 4.091 10.129 7.818 0.1554 -1.2512 0.0512 + 7636TIP3 OH277530 2.263 7.261 14.538 -0.6112 -0.0485 -0.0036 + 7636TIP3 H177531 2.270 7.354 14.515 -1.1062 -0.1042 -0.4056 + 7636TIP3 H277532 2.189 7.230 14.486 -1.8853 -0.1472 1.7862 + 7637TIP3 OH277533 1.909 11.092 9.319 0.2821 0.3358 0.1220 + 7637TIP3 H177534 1.862 11.100 9.403 0.4918 0.1928 0.2531 + 7637TIP3 H277535 1.919 10.998 9.306 1.4512 0.3740 0.6113 + 7638TIP3 OH277536 0.486 8.466 7.985 0.2736 0.3074 0.8435 + 7638TIP3 H177537 0.496 8.555 7.952 -0.0276 -0.6114 -1.9804 + 7638TIP3 H277538 0.566 8.421 7.956 -0.2361 -0.6884 0.9565 + 7639TIP3 OH277539 1.400 6.575 9.226 -0.2208 -0.1317 0.0246 + 7639TIP3 H177540 1.462 6.545 9.159 -0.7213 0.1378 -0.5759 + 7639TIP3 H277541 1.416 6.519 9.301 1.7572 0.8531 0.4208 + 7640TIP3 OH277542 11.122 3.708 9.199 0.4433 0.3685 0.0586 + 7640TIP3 H177543 11.046 3.676 9.247 0.5944 -0.8175 -0.4457 + 7640TIP3 H277544 11.197 3.664 9.240 0.4379 -2.1303 -2.2978 + 7641TIP3 OH277545 3.864 9.180 13.895 -0.1078 0.1181 -0.0575 + 7641TIP3 H177546 3.833 9.118 13.961 -0.2830 1.0330 0.7353 + 7641TIP3 H277547 3.810 9.258 13.907 -0.1074 0.3233 -1.2590 + 7642TIP3 OH277548 10.609 1.455 12.257 0.2487 -0.8202 0.2792 + 7642TIP3 H177549 10.635 1.401 12.182 -1.7529 -1.3165 -0.1135 + 7642TIP3 H277550 10.616 1.396 12.332 -0.2509 -1.1287 0.0926 + 7643TIP3 OH277551 8.873 7.757 12.031 -0.0670 -0.5768 0.8451 + 7643TIP3 H177552 8.868 7.824 11.962 -1.2691 0.7500 2.1426 + 7643TIP3 H277553 8.790 7.709 12.023 0.1134 -0.8987 0.9040 + 7644TIP3 OH277554 9.372 0.912 7.931 0.2675 0.3004 -0.4797 + 7644TIP3 H177555 9.426 0.838 7.903 -1.5902 -0.9607 -0.9351 + 7644TIP3 H277556 9.425 0.989 7.912 1.4075 -0.8025 -2.0571 + 7645TIP3 OH277557 7.995 5.685 14.807 -0.4013 -0.0511 1.0117 + 7645TIP3 H177558 7.982 5.659 14.898 1.0994 -0.8424 1.0223 + 7645TIP3 H277559 7.973 5.607 14.756 -0.1461 0.0381 0.7639 + 7646TIP3 OH277560 5.413 7.606 8.855 -0.0977 -0.5682 -0.3014 + 7646TIP3 H177561 5.438 7.655 8.933 0.3948 -1.4460 0.1098 + 7646TIP3 H277562 5.464 7.524 8.861 -2.3684 -2.0442 0.0997 + 7647TIP3 OH277563 10.302 4.166 11.249 0.1127 -0.0311 -0.2886 + 7647TIP3 H177564 10.330 4.136 11.336 -1.4993 -0.0139 0.2739 + 7647TIP3 H277565 10.322 4.259 11.248 0.0974 -0.0220 0.0848 + 7648TIP3 OH277566 3.190 5.961 10.829 -0.6100 0.1348 0.2995 + 7648TIP3 H177567 3.100 5.986 10.848 -0.6459 0.6172 -0.4862 + 7648TIP3 H277568 3.218 6.021 10.760 0.4370 0.2349 0.7902 + 7649TIP3 OH277569 11.104 1.884 7.520 0.1490 -0.3663 0.0745 + 7649TIP3 H177570 11.029 1.926 7.479 -0.4262 1.2155 2.5180 + 7649TIP3 H277571 11.085 1.790 7.515 -0.6412 -0.1403 -1.7399 + 7650TIP3 OH277572 5.447 10.195 10.402 -0.3026 0.6492 -0.7610 + 7650TIP3 H177573 5.423 10.238 10.485 0.3397 0.4935 -0.4848 + 7650TIP3 H277574 5.493 10.263 10.353 0.9968 0.2223 -0.1918 + 7651TIP3 OH277575 7.165 6.691 9.835 -0.0197 -0.7578 0.5909 + 7651TIP3 H177576 7.167 6.606 9.880 1.6666 -0.5897 0.9281 + 7651TIP3 H277577 7.104 6.679 9.763 0.3957 -2.3520 0.4625 + 7652TIP3 OH277578 0.222 10.007 10.237 -0.0821 0.0533 0.0003 + 7652TIP3 H177579 0.230 9.914 10.215 -0.2845 0.4514 -1.9179 + 7652TIP3 H277580 0.278 10.018 10.314 0.2565 -1.5778 0.0239 + 7653TIP3 OH277581 10.265 7.435 13.566 0.1334 0.3458 0.7858 + 7653TIP3 H177582 10.190 7.464 13.513 0.0106 0.5782 1.0840 + 7653TIP3 H277583 10.242 7.346 13.592 1.2948 -0.7504 -1.5923 + 7654TIP3 OH277584 6.936 0.591 8.977 0.2833 -0.7528 -0.6613 + 7654TIP3 H177585 6.907 0.507 8.943 -1.4026 -0.7255 0.5856 + 7654TIP3 H277586 6.856 0.644 8.982 1.0968 0.4844 -0.2048 + 7655TIP3 OH277587 0.387 6.212 9.378 -0.7334 0.0285 0.2766 + 7655TIP3 H177588 0.437 6.194 9.458 0.2544 -1.1610 -0.5640 + 7655TIP3 H277589 0.373 6.126 9.338 -0.2331 0.6609 -1.3801 + 7656TIP3 OH277590 9.038 7.766 7.766 -0.5103 0.2658 -0.2222 + 7656TIP3 H177591 9.074 7.824 7.699 -0.1484 0.0324 -0.2328 + 7656TIP3 H277592 9.106 7.700 7.780 -0.5128 0.4063 0.4970 + 7657TIP3 OH277593 0.919 8.882 7.268 -0.2704 0.2912 -0.0275 + 7657TIP3 H177594 0.986 8.818 7.246 0.3907 0.6879 0.8099 + 7657TIP3 H277595 0.844 8.858 7.213 -0.4189 -1.8557 1.0424 + 7658TIP3 OH277596 2.604 7.545 12.170 0.1304 0.5123 -0.3526 + 7658TIP3 H177597 2.622 7.499 12.088 -1.0649 0.2137 -0.4684 + 7658TIP3 H277598 2.659 7.623 12.167 0.9731 -0.0934 -0.8960 + 7659TIP3 OH277599 5.214 9.449 7.926 -0.4911 -0.3664 0.0241 + 7659TIP3 H177600 5.184 9.421 8.013 2.1219 -1.4989 0.6618 + 7659TIP3 H277601 5.212 9.545 7.930 -1.3285 -0.4101 0.9827 + 7660TIP3 OH277602 1.874 0.430 14.179 -0.0233 0.0338 -0.0210 + 7660TIP3 H177603 1.823 0.349 14.175 1.0226 -0.6593 0.2223 + 7660TIP3 H277604 1.865 0.460 14.269 0.2305 -0.2514 0.1012 + 7661TIP3 OH277605 0.147 6.400 7.718 0.0039 0.0785 0.1216 + 7661TIP3 H177606 0.144 6.367 7.808 1.0545 -2.0035 -0.5353 + 7661TIP3 H277607 0.057 6.396 7.688 -0.3846 0.9466 1.1142 + 7662TIP3 OH277608 8.057 0.968 10.807 0.1294 -0.3467 0.1406 + 7662TIP3 H177609 8.051 0.913 10.885 0.0087 -0.9848 -0.3128 + 7662TIP3 H277610 8.142 1.012 10.815 -0.2439 0.2584 1.0527 + 7663TIP3 OH277611 4.179 1.402 10.192 -0.2628 0.0051 0.1945 + 7663TIP3 H177612 4.107 1.457 10.160 1.4147 2.3782 0.2728 + 7663TIP3 H277613 4.192 1.337 10.123 -1.9668 0.0054 -0.1600 + 7664TIP3 OH277614 0.649 9.794 9.756 0.1484 -0.3239 0.4892 + 7664TIP3 H177615 0.561 9.791 9.793 -0.2936 0.3566 -0.4430 + 7664TIP3 H277616 0.657 9.713 9.706 -0.1846 -0.1353 0.1152 + 7665TIP3 OH277617 10.614 9.527 9.889 0.5684 -0.5245 -0.0040 + 7665TIP3 H177618 10.542 9.588 9.875 0.6122 -0.6438 -0.8008 + 7665TIP3 H277619 10.610 9.506 9.982 0.0501 0.0621 0.1100 + 7666TIP3 OH277620 7.812 0.537 13.333 -0.0446 0.2494 0.1947 + 7666TIP3 H177621 7.785 0.459 13.286 0.2048 -0.6859 1.5572 + 7666TIP3 H277622 7.905 0.523 13.352 0.1645 1.1683 -0.1009 + 7667TIP3 OH277623 7.420 10.260 11.147 0.7130 -0.1906 0.1872 + 7667TIP3 H177624 7.484 10.310 11.097 0.4542 0.6757 0.7193 + 7667TIP3 H277625 7.345 10.252 11.087 1.0850 -0.7108 -0.2210 + 7668TIP3 OH277626 6.556 11.347 10.488 0.0614 0.7352 0.1155 + 7668TIP3 H177627 6.504 11.329 10.566 -1.1407 0.4532 -0.7065 + 7668TIP3 H277628 6.604 11.265 10.472 -0.7152 0.3176 -0.1704 + 7669TIP3 OH277629 0.291 7.547 7.599 0.0747 -0.1801 -0.4352 + 7669TIP3 H177630 0.254 7.591 7.675 0.2670 0.0541 -0.4745 + 7669TIP3 H277631 0.242 7.465 7.593 1.4955 -1.2161 1.2253 + 7670TIP3 OH277632 5.033 6.780 12.242 -0.0816 0.1025 -0.5732 + 7670TIP3 H177633 4.980 6.717 12.291 0.6221 -0.7090 -0.8250 + 7670TIP3 H277634 5.123 6.755 12.261 0.2069 0.4730 -1.3952 + 7671TIP3 OH277635 5.082 1.644 8.965 -0.4173 -0.0095 -0.3175 + 7671TIP3 H177636 5.160 1.699 8.970 -0.2278 -0.1462 -1.6549 + 7671TIP3 H277637 5.112 1.557 8.990 -0.4112 0.1741 0.3498 + 7672TIP3 OH277638 0.756 11.030 11.779 0.1314 0.0976 0.3672 + 7672TIP3 H177639 0.812 11.106 11.760 -1.1297 1.1782 0.7583 + 7672TIP3 H277640 0.726 11.000 11.693 -0.7545 1.1705 0.2803 + 7673TIP3 OH277641 7.287 9.825 13.633 -0.4107 0.1918 0.2135 + 7673TIP3 H177642 7.363 9.871 13.597 -0.1587 -0.2924 0.1136 + 7673TIP3 H277643 7.251 9.885 13.698 0.4660 0.1439 0.7503 + 7674TIP3 OH277644 1.627 3.560 10.984 -0.3179 -0.1899 0.0877 + 7674TIP3 H177645 1.671 3.614 11.050 -0.5307 -0.1623 0.2085 + 7674TIP3 H277646 1.670 3.582 10.902 1.3154 -1.6595 0.4726 + 7675TIP3 OH277647 4.228 4.720 14.435 -0.1242 -0.6688 0.1055 + 7675TIP3 H177648 4.252 4.785 14.368 -1.4960 1.0546 1.2199 + 7675TIP3 H277649 4.272 4.750 14.514 -0.7442 -1.1304 0.6302 + 7676TIP3 OH277650 10.241 7.113 12.123 0.0497 0.1219 0.3908 + 7676TIP3 H177651 10.252 7.203 12.092 0.9170 -0.1194 -0.0418 + 7676TIP3 H277652 10.196 7.069 12.051 0.8521 -0.1078 0.0100 + 7677TIP3 OH277653 2.676 9.395 10.764 -0.3417 0.1386 0.2648 + 7677TIP3 H177654 2.707 9.445 10.840 -0.3879 1.0911 -0.3315 + 7677TIP3 H277655 2.595 9.353 10.795 0.7836 -1.2964 1.4212 + 7678TIP3 OH277656 2.166 10.633 12.042 0.4566 0.0385 0.2206 + 7678TIP3 H177657 2.234 10.626 12.109 1.5409 -0.7958 -0.9147 + 7678TIP3 H277658 2.095 10.577 12.074 -0.0628 1.5197 1.7859 + 7679TIP3 OH277659 8.307 9.134 8.946 -0.0546 0.3774 0.2612 + 7679TIP3 H177660 8.314 9.207 9.007 -1.7031 1.6112 -0.9640 + 7679TIP3 H277661 8.230 9.085 8.975 -1.7675 1.8268 -1.6271 + 7680TIP3 OH277662 6.811 1.008 11.659 0.2485 -0.3455 0.6586 + 7680TIP3 H177663 6.778 0.919 11.649 -0.3579 -0.2491 1.5850 + 7680TIP3 H277664 6.732 1.060 11.680 0.8687 0.0055 2.3102 + 7681TIP3 OH277665 4.233 7.847 8.732 -0.0238 0.0361 -0.0902 + 7681TIP3 H177666 4.146 7.814 8.757 -0.5503 -0.3933 -2.2682 + 7681TIP3 H277667 4.294 7.800 8.789 -1.1711 -0.0738 1.0921 + 7682TIP3 OH277668 11.143 2.511 11.637 0.1460 0.1978 -0.2774 + 7682TIP3 H177669 11.113 2.595 11.673 2.2448 0.6068 0.6631 + 7682TIP3 H277670 11.063 2.460 11.626 -0.8720 0.7783 3.1505 + 7683TIP3 OH277671 5.087 4.887 10.891 -0.4643 -0.0048 0.6167 + 7683TIP3 H177672 5.051 4.803 10.918 2.7511 -1.7758 -0.1026 + 7683TIP3 H277673 5.097 4.879 10.796 1.8375 0.2898 0.7945 + 7684TIP3 OH277674 7.045 7.357 14.400 0.0275 -0.3194 0.1808 + 7684TIP3 H177675 7.014 7.291 14.339 1.7134 -1.1684 0.1914 + 7684TIP3 H277676 7.084 7.307 14.471 -0.1823 0.6872 1.0288 + 7685TIP3 OH277677 1.419 9.068 9.191 -0.1174 0.1236 -0.0313 + 7685TIP3 H177678 1.469 9.074 9.272 0.6075 0.2246 -0.4813 + 7685TIP3 H277679 1.445 8.985 9.153 0.4004 0.5916 -0.7148 + 7686TIP3 OH277680 3.920 10.305 10.586 -0.1860 -0.0495 0.3465 + 7686TIP3 H177681 3.911 10.301 10.491 -1.1132 -1.0905 0.4534 + 7686TIP3 H277682 4.007 10.342 10.601 -0.0228 0.0948 -0.9054 + 7687TIP3 OH277683 7.513 8.241 13.403 0.0326 -0.2741 -0.5302 + 7687TIP3 H177684 7.467 8.324 13.411 -0.7005 -0.6326 -0.9063 + 7687TIP3 H277685 7.572 8.239 13.478 -2.9620 -1.2895 2.0236 + 7688TIP3 OH277686 8.142 10.534 14.918 -0.1368 -1.1871 -0.5554 + 7688TIP3 H177687 8.108 10.611 14.963 -0.2255 -0.1475 -2.2870 + 7688TIP3 H277688 8.190 10.486 14.985 1.1257 1.1219 0.3235 + 7689TIP3 OH277689 6.435 7.875 12.126 -0.1656 0.4813 -0.4432 + 7689TIP3 H177690 6.471 7.938 12.064 1.1791 0.9691 0.7902 + 7689TIP3 H277691 6.487 7.796 12.113 -2.3057 -0.7358 -2.4942 + 7690TIP3 OH277692 4.198 9.661 8.744 -0.0317 0.4272 0.5669 + 7690TIP3 H177693 4.160 9.735 8.697 0.4458 2.1024 2.6604 + 7690TIP3 H277694 4.286 9.652 8.706 0.7547 2.4596 1.7453 + 7691TIP3 OH277695 2.904 7.819 14.205 0.6666 -0.1366 0.1399 + 7691TIP3 H177696 2.919 7.871 14.284 -0.7106 -0.2942 0.5438 + 7691TIP3 H277697 2.896 7.729 14.237 1.7574 -0.4408 -0.4001 + 7692TIP3 OH277698 1.626 3.873 8.784 -0.1322 0.2387 0.2369 + 7692TIP3 H177699 1.669 3.925 8.716 -0.1536 0.6412 0.5303 + 7692TIP3 H277700 1.699 3.829 8.829 -0.1026 0.1344 0.0881 + 7693TIP3 OH277701 9.088 10.677 9.270 0.1648 -0.3495 -0.0510 + 7693TIP3 H177702 9.096 10.722 9.186 -1.8956 -0.0227 -0.1267 + 7693TIP3 H277703 9.160 10.613 9.271 0.9480 0.4725 -1.5085 + 7694TIP3 OH277704 3.753 6.440 11.450 0.0520 0.1104 0.1693 + 7694TIP3 H177705 3.754 6.378 11.377 0.1853 -0.7830 0.9123 + 7694TIP3 H277706 3.674 6.492 11.436 0.2246 0.1456 -0.7615 + 7695TIP3 OH277707 1.079 1.887 8.044 -0.7638 -0.3799 -0.4123 + 7695TIP3 H177708 1.122 1.868 7.961 -2.1323 -1.1013 -0.9947 + 7695TIP3 H277709 1.136 1.950 8.087 0.8411 -1.2803 -1.1385 + 7696TIP3 OH277710 10.963 8.471 7.621 0.8592 -0.0829 -0.0652 + 7696TIP3 H177711 10.941 8.422 7.542 0.2548 -1.3351 0.8458 + 7696TIP3 H277712 10.980 8.404 7.687 -0.9707 0.8973 1.4979 + 7697TIP3 OH277713 7.447 5.877 14.201 -0.1660 -0.4906 0.1895 + 7697TIP3 H177714 7.493 5.918 14.274 0.1701 0.5795 -0.5976 + 7697TIP3 H277715 7.485 5.790 14.195 0.7918 -0.1070 0.4336 + 7698TIP3 OH277716 6.612 8.961 9.951 -0.0758 -0.2242 0.1550 + 7698TIP3 H177717 6.534 8.970 9.897 -1.2045 0.9735 1.8618 + 7698TIP3 H277718 6.589 9.006 10.033 2.3972 0.1377 0.7202 + 7699TIP3 OH277719 7.847 6.404 11.242 0.0811 0.3347 -0.3695 + 7699TIP3 H177720 7.818 6.415 11.333 -0.0606 -2.2049 -0.0428 + 7699TIP3 H277721 7.843 6.310 11.227 1.1054 0.6046 -2.7035 + 7700TIP3 OH277722 8.419 5.868 8.686 -0.2377 0.0115 0.0160 + 7700TIP3 H177723 8.476 5.892 8.759 -1.2970 -0.0054 0.8626 + 7700TIP3 H277724 8.453 5.918 8.612 1.0239 -0.1882 0.4346 + 7701TIP3 OH277725 1.590 10.003 11.518 0.5635 -0.0757 0.0980 + 7701TIP3 H177726 1.685 9.992 11.512 0.4538 -2.4733 1.3382 + 7701TIP3 H277727 1.558 9.988 11.429 1.2034 -1.6840 0.1106 + 7702TIP3 OH277728 5.965 7.585 12.560 0.1346 0.4646 0.0516 + 7702TIP3 H177729 6.023 7.576 12.635 -2.2963 -2.1063 1.8222 + 7702TIP3 H277730 5.893 7.640 12.590 -1.9086 -2.2237 0.5074 + 7703TIP3 OH277731 8.806 10.278 7.954 -0.0780 -0.0129 -0.2837 + 7703TIP3 H177732 8.785 10.187 7.933 -0.0743 -0.2128 0.5813 + 7703TIP3 H277733 8.899 10.286 7.932 -0.0670 -0.2229 -0.3205 + 7704TIP3 OH277734 2.825 8.443 9.111 0.0408 -0.2096 0.7043 + 7704TIP3 H177735 2.729 8.446 9.107 0.0650 -0.1827 -0.3082 + 7704TIP3 H277736 2.845 8.363 9.159 -0.4879 0.1528 1.5489 + 7705TIP3 OH277737 10.526 7.904 11.104 -0.0485 -0.2785 -0.1636 + 7705TIP3 H177738 10.431 7.895 11.117 0.1577 -2.4649 0.0961 + 7705TIP3 H277739 10.565 7.840 11.163 1.5225 -0.7846 -1.6579 + 7706TIP3 OH277740 0.151 11.278 10.117 -0.0483 0.1196 -0.2139 + 7706TIP3 H177741 0.161 11.184 10.104 -0.8031 -0.1138 0.8064 + 7706TIP3 H277742 0.137 11.313 10.029 -1.4458 -0.9425 -0.4487 + 7707TIP3 OH277743 0.813 9.102 12.608 0.0946 -0.4187 0.6143 + 7707TIP3 H177744 0.814 9.070 12.698 -2.2180 -0.6957 0.6163 + 7707TIP3 H277745 0.757 9.179 12.611 0.0003 -0.4204 -0.5798 + 7708TIP3 OH277746 11.292 3.322 14.486 -0.4860 0.4359 -0.3025 + 7708TIP3 H177747 11.202 3.328 14.518 0.4366 1.4714 2.3486 + 7708TIP3 H277748 11.288 3.257 14.416 -3.3462 0.7328 -0.5423 + 7709TIP3 OH277749 8.840 0.729 12.355 0.2067 0.4985 -0.0115 + 7709TIP3 H177750 8.868 0.696 12.270 -1.7670 0.7937 -0.8271 + 7709TIP3 H277751 8.765 0.785 12.336 -0.8017 -0.0617 1.9855 + 7710TIP3 OH277752 9.371 11.409 8.161 0.0076 0.3050 0.1814 + 7710TIP3 H177753 9.346 11.462 8.237 0.1597 1.4244 -0.5204 + 7710TIP3 H277754 9.344 11.320 8.184 -1.6810 0.9196 0.7932 + 7711TIP3 OH277755 1.401 6.664 7.405 -0.4753 0.1507 -0.5219 + 7711TIP3 H177756 1.425 6.732 7.342 0.6443 0.3318 0.0686 + 7711TIP3 H277757 1.483 6.643 7.450 -1.0123 -0.8465 0.0287 + 7712TIP3 OH277758 1.295 5.019 8.913 0.4316 0.6047 -1.0009 + 7712TIP3 H177759 1.259 5.001 8.826 0.8487 -0.5000 -0.9513 + 7712TIP3 H277760 1.380 4.976 8.913 -0.7460 -2.0039 0.9637 + 7713TIP3 OH277761 3.467 10.173 11.045 -0.7278 -0.4159 0.4910 + 7713TIP3 H177762 3.493 10.104 11.106 -2.3789 -2.5447 -1.0592 + 7713TIP3 H277763 3.475 10.132 10.958 0.0910 2.0088 -0.6580 + 7714TIP3 OH277764 0.978 5.570 14.213 0.3129 -0.0587 -0.0628 + 7714TIP3 H177765 0.911 5.553 14.147 -0.8349 1.8737 0.5317 + 7714TIP3 H277766 0.938 5.545 14.296 0.7274 0.0820 0.1848 + 7715TIP3 OH277767 5.494 2.177 9.595 0.0443 0.2554 -0.4882 + 7715TIP3 H177768 5.508 2.189 9.689 1.5013 0.7135 -0.7485 + 7715TIP3 H277769 5.521 2.086 9.579 -1.3230 -0.2171 -0.2900 + 7716TIP3 OH277770 10.439 1.634 9.647 0.2593 0.0148 -0.2331 + 7716TIP3 H177771 10.390 1.557 9.618 -1.8119 0.8215 0.9169 + 7716TIP3 H277772 10.451 1.686 9.568 1.4368 -1.3050 -0.9719 + 7717TIP3 OH277773 6.208 4.501 8.224 -0.1935 -0.3096 -0.3202 + 7717TIP3 H177774 6.203 4.543 8.310 0.2097 -0.8094 -0.0430 + 7717TIP3 H277775 6.132 4.534 8.177 -2.2507 -2.3247 1.2912 + 7718TIP3 OH277776 8.104 6.311 9.146 -0.4632 0.4962 0.3728 + 7718TIP3 H177777 8.189 6.286 9.111 -0.1158 1.8655 0.1609 + 7718TIP3 H277778 8.063 6.229 9.173 0.0085 -0.4116 -1.5313 + 7719TIP3 OH277779 4.678 9.442 12.008 0.2113 -0.1202 0.0990 + 7719TIP3 H177780 4.712 9.384 11.940 0.3953 1.0380 -0.8154 + 7719TIP3 H277781 4.740 9.514 12.012 0.1325 -0.0861 1.4141 + 7720TIP3 OH277782 6.767 10.264 9.368 -0.2500 0.7489 -0.2512 + 7720TIP3 H177783 6.792 10.356 9.377 -0.3829 0.8816 -1.1382 + 7720TIP3 H277784 6.677 10.260 9.402 0.3759 0.5645 1.5215 + 7721TIP3 OH277785 3.567 10.912 8.345 0.0526 0.2475 0.1311 + 7721TIP3 H177786 3.479 10.938 8.374 0.5477 0.6530 1.3531 + 7721TIP3 H277787 3.551 10.855 8.270 -1.2864 -0.2589 0.7612 + 7722TIP3 OH277788 7.381 10.737 14.284 0.0078 0.5610 0.0821 + 7722TIP3 H177789 7.443 10.664 14.291 -0.9519 -0.4342 -1.1339 + 7722TIP3 H277790 7.406 10.783 14.204 0.9915 1.9976 1.1658 + 7723TIP3 OH277791 8.469 1.621 10.931 -0.3252 0.2120 0.0240 + 7723TIP3 H177792 8.408 1.557 10.895 -0.1130 -0.4699 0.8339 + 7723TIP3 H277793 8.476 1.688 10.864 0.5531 -1.3139 -1.4845 + 7724TIP3 OH277794 5.154 8.983 9.988 0.1963 0.1067 0.2340 + 7724TIP3 H177795 5.125 9.062 10.033 -1.5051 -1.5221 2.2427 + 7724TIP3 H277796 5.076 8.950 9.943 1.2132 0.2351 -1.7292 + 7725TIP3 OH277797 11.533 1.166 8.912 -0.3055 0.2322 0.2437 + 7725TIP3 H177798 11.583 1.085 8.929 -0.4763 0.0373 -0.1807 + 7725TIP3 H277799 11.459 1.138 8.859 -0.5609 0.6153 0.3981 + 7726TIP3 OH277800 5.548 7.919 8.332 -0.2862 0.0954 -0.2655 + 7726TIP3 H177801 5.525 7.953 8.245 0.1079 -0.8063 -0.7351 + 7726TIP3 H277802 5.623 7.974 8.359 0.7485 -0.7599 -1.2894 + 7727TIP3 OH277803 1.989 9.030 9.998 -0.0963 0.3358 0.0081 + 7727TIP3 H177804 2.058 9.036 9.932 0.0911 -1.4870 -0.0116 + 7727TIP3 H277805 2.033 9.045 10.081 0.1727 0.0406 -0.0786 + 7728TIP3 OH277806 0.360 6.956 11.877 -0.6493 0.1224 0.0566 + 7728TIP3 H177807 0.446 6.938 11.840 -0.2422 2.0923 -0.0419 + 7728TIP3 H277808 0.372 7.035 11.929 -2.8453 1.7010 -1.6803 + 7729TIP3 OH277809 2.956 8.997 8.089 0.2404 -0.2768 0.0065 + 7729TIP3 H177810 2.957 8.918 8.035 0.4869 -0.2202 -0.0722 + 7729TIP3 H277811 3.042 9.038 8.074 -0.1980 0.4584 -0.6277 + 7730TIP3 OH277812 9.532 3.991 9.509 0.2048 -0.4566 -0.1067 + 7730TIP3 H177813 9.528 3.926 9.439 3.0888 -0.5191 -0.3420 + 7730TIP3 H277814 9.549 3.941 9.588 0.6375 -0.1255 0.0155 + 7731TIP3 OH277815 6.235 0.036 10.024 -0.4610 0.4832 0.4545 + 7731TIP3 H177816 6.235 0.125 9.989 -1.4459 0.2284 -0.2431 + 7731TIP3 H277817 6.234 -0.021 9.947 0.2386 -0.1426 0.8931 + 7732TIP3 OH277818 2.084 10.035 13.711 0.1996 0.0432 -0.1490 + 7732TIP3 H177819 2.172 10.072 13.708 0.4328 -0.4696 0.0552 + 7732TIP3 H277820 2.055 10.033 13.620 -0.7014 2.7158 0.0018 + 7733TIP3 OH277821 0.222 1.677 8.500 0.3586 -0.7320 0.1319 + 7733TIP3 H177822 0.159 1.699 8.569 0.5296 2.2132 -0.4979 + 7733TIP3 H277823 0.297 1.639 8.548 -0.5151 -1.0813 1.2669 + 7734TIP3 OH277824 0.999 9.760 7.065 -0.2742 -0.0735 0.2517 + 7734TIP3 H177825 0.915 9.715 7.073 -1.3127 1.5055 -1.0680 + 7734TIP3 H277826 0.998 9.825 7.136 0.2156 -0.6016 0.7488 + 7735TIP3 OH277827 11.125 3.285 9.747 -0.1041 -0.3039 -0.0548 + 7735TIP3 H177828 11.169 3.241 9.674 0.6196 0.0840 0.1427 + 7735TIP3 H277829 11.044 3.235 9.760 -1.6003 1.1040 -2.8300 + 7736TIP3 OH277830 3.868 2.105 15.127 -0.2119 0.0970 0.1141 + 7736TIP3 H177831 3.924 2.084 15.201 -1.1463 -0.8708 0.5625 + 7736TIP3 H277832 3.804 2.034 15.124 -0.0084 -0.0477 -1.8122 + 7737TIP3 OH277833 3.839 4.393 10.416 -0.2899 -0.4140 -0.2203 + 7737TIP3 H177834 3.846 4.489 10.418 -0.0223 -0.4421 0.9136 + 7737TIP3 H277835 3.771 4.376 10.351 0.2557 0.5027 -1.0724 + 7738TIP3 OH277836 0.312 9.358 12.822 0.3802 -0.5841 -0.2841 + 7738TIP3 H177837 0.337 9.271 12.791 0.6031 0.5150 -3.5643 + 7738TIP3 H277838 0.224 9.345 12.859 -0.3410 -1.9406 -2.3095 + 7739TIP3 OH277839 4.726 4.657 14.643 -0.3981 0.1292 -0.1077 + 7739TIP3 H177840 4.655 4.683 14.701 -0.9908 1.1991 -1.2540 + 7739TIP3 H277841 4.804 4.654 14.699 -1.5164 -2.6346 1.5453 + 7740TIP3 OH277842 9.661 8.158 12.353 0.0283 0.5482 -0.3926 + 7740TIP3 H177843 9.673 8.236 12.406 1.1806 -0.3249 0.6958 + 7740TIP3 H277844 9.623 8.190 12.271 -1.1492 2.0109 0.6698 + 7741TIP3 OH277845 4.573 5.602 7.886 -0.0199 0.2503 0.4844 + 7741TIP3 H177846 4.646 5.552 7.925 -1.0740 -0.3153 1.8007 + 7741TIP3 H277847 4.579 5.688 7.927 0.7794 0.6935 -0.5245 + 7742TIP3 OH277848 1.386 0.418 12.545 -0.4112 -0.1326 -0.2215 + 7742TIP3 H177849 1.433 0.396 12.464 -0.2545 1.9255 -0.7398 + 7742TIP3 H277850 1.318 0.351 12.552 1.7728 -2.4982 -0.0938 + 7743TIP3 OH277851 9.336 5.235 8.642 -0.2387 0.1052 0.0302 + 7743TIP3 H177852 9.255 5.185 8.654 0.4241 -0.9736 0.0777 + 7743TIP3 H277853 9.393 5.207 8.714 0.4633 0.2816 -0.4480 + 7744TIP3 OH277854 2.464 7.506 11.571 0.1435 0.1214 0.1395 + 7744TIP3 H177855 2.551 7.504 11.610 -0.1131 -0.4968 0.7126 + 7744TIP3 H277856 2.468 7.574 11.504 0.6771 1.0304 1.0744 + 7745TIP3 OH277857 4.042 11.168 13.461 0.0159 -0.2343 0.2461 + 7745TIP3 H177858 4.050 11.145 13.368 -0.9825 0.2735 0.0237 + 7745TIP3 H277859 4.128 11.203 13.485 0.8421 -1.9602 -0.0165 + 7746TIP3 OH277860 1.684 9.191 13.049 0.6141 0.4744 0.0581 + 7746TIP3 H177861 1.636 9.274 13.047 -0.1136 0.0512 -1.3664 + 7746TIP3 H277862 1.616 9.124 13.055 0.9563 -0.1463 -2.1723 + 7747TIP3 OH277863 7.723 8.032 12.281 -0.1828 0.0519 0.7033 + 7747TIP3 H177864 7.653 8.002 12.340 -0.9660 -0.4750 -0.4694 + 7747TIP3 H277865 7.715 8.127 12.282 2.0113 0.3712 4.0693 + 7748TIP3 OH277866 2.239 8.420 9.511 0.4172 0.3845 -0.1728 + 7748TIP3 H177867 2.231 8.389 9.421 0.0237 1.7220 -0.6195 + 7748TIP3 H277868 2.208 8.346 9.564 -0.0548 -0.1542 -1.1619 + 7749TIP3 OH277869 8.066 6.736 11.726 0.3124 -0.4887 1.0879 + 7749TIP3 H177870 8.146 6.709 11.771 1.0021 0.0789 0.2443 + 7749TIP3 H277871 8.035 6.657 11.682 0.8129 -0.5431 0.8328 + 7750TIP3 OH277872 1.224 3.666 12.181 0.6642 0.4126 -0.2291 + 7750TIP3 H177873 1.296 3.655 12.118 1.1568 -1.3509 0.5917 + 7750TIP3 H277874 1.254 3.620 12.259 -0.3218 1.7971 1.0159 + 7751TIP3 OH277875 8.014 11.037 12.437 -0.1915 -0.0771 -0.4925 + 7751TIP3 H177876 8.104 11.057 12.412 0.1076 -2.0509 -1.1478 + 7751TIP3 H277877 7.995 10.953 12.395 -1.5878 -0.7905 1.4488 + 7752TIP3 OH277878 0.977 7.643 10.534 0.0411 -0.1510 -0.6691 + 7752TIP3 H177879 0.964 7.664 10.442 0.9390 -0.3057 -0.8400 + 7752TIP3 H277880 1.045 7.576 10.534 1.4767 1.2497 0.2078 + 7753TIP3 OH277881 5.542 5.305 12.313 -0.2320 0.3629 0.3207 + 7753TIP3 H177882 5.484 5.297 12.390 -2.1167 0.4358 -1.0120 + 7753TIP3 H277883 5.614 5.246 12.331 -0.0773 1.1425 2.6015 + 7754TIP3 OH277884 10.029 10.164 12.259 -0.4444 -0.0666 0.0882 + 7754TIP3 H177885 10.016 10.244 12.311 2.7956 0.3040 0.5520 + 7754TIP3 H277886 10.057 10.195 12.173 0.0419 -0.6806 0.0155 + 7755TIP3 OH277887 10.206 4.730 9.024 -0.2957 -0.2132 0.0193 + 7755TIP3 H177888 10.245 4.715 8.938 2.0842 1.3511 0.7286 + 7755TIP3 H277889 10.234 4.818 9.048 -0.0109 -0.9580 2.7910 + 7756TIP3 OH277890 4.174 1.028 14.490 -0.0773 0.2403 -0.1732 + 7756TIP3 H177891 4.249 0.985 14.532 -0.6576 -1.5942 -0.8962 + 7756TIP3 H277892 4.097 0.989 14.534 -0.6338 1.6045 0.1092 + 7757TIP3 OH277893 0.202 10.024 7.059 0.3410 0.1229 -0.2497 + 7757TIP3 H177894 0.157 9.975 7.127 -0.1070 1.3690 0.3887 + 7757TIP3 H277895 0.233 10.103 7.103 -1.2233 1.6785 -1.7519 + 7758TIP3 OH277896 4.778 4.049 8.184 0.0184 -0.1784 -0.4678 + 7758TIP3 H177897 4.683 4.049 8.193 0.0836 1.6517 0.7436 + 7758TIP3 H277898 4.811 4.058 8.273 1.2379 1.7399 -1.0487 + 7759TIP3 OH277899 4.500 6.921 11.957 -0.1721 -0.2010 -0.2850 + 7759TIP3 H177900 4.525 6.837 11.920 -1.6392 -1.5775 1.6303 + 7759TIP3 H277901 4.572 6.944 12.016 0.6260 0.3588 -1.4385 + 7760TIP3 OH277902 1.426 1.560 13.294 0.6560 -0.4742 0.2427 + 7760TIP3 H177903 1.448 1.489 13.354 2.1187 -2.0268 -1.9676 + 7760TIP3 H277904 1.372 1.520 13.226 -1.5259 1.3714 0.7657 + 7761TIP3 OH277905 7.409 8.665 11.015 0.1815 -0.4658 -0.0514 + 7761TIP3 H177906 7.404 8.581 11.060 1.4073 -0.6407 -0.2087 + 7761TIP3 H277907 7.424 8.642 10.923 3.7313 -0.1287 0.3174 + 7762TIP3 OH277908 8.199 9.766 14.035 -0.2456 -0.3417 -0.1065 + 7762TIP3 H177909 8.262 9.749 13.965 -0.7353 -0.6105 -0.4876 + 7762TIP3 H277910 8.150 9.685 14.044 -2.0324 0.5209 -1.3540 + 7763TIP3 OH277911 0.697 2.493 11.948 0.1782 -0.0943 0.1562 + 7763TIP3 H177912 0.649 2.410 11.948 2.0679 -1.2671 -1.4265 + 7763TIP3 H277913 0.764 2.481 12.016 1.5205 -0.6135 -1.1853 + 7764TIP3 OH277914 6.491 9.915 9.723 0.0375 0.3658 0.3896 + 7764TIP3 H177915 6.406 9.895 9.684 -0.1004 0.8454 0.4310 + 7764TIP3 H277916 6.544 9.836 9.710 -0.6386 -0.1973 0.9856 + 7765TIP3 OH277917 1.832 3.965 11.862 -0.2861 0.4517 -0.6102 + 7765TIP3 H177918 1.798 3.909 11.792 -0.0707 1.0984 -1.2532 + 7765TIP3 H277919 1.798 3.927 11.942 -0.5714 -0.2916 -1.0735 + 7766TIP3 OH277920 1.403 6.081 14.293 -0.2599 -0.1082 0.3916 + 7766TIP3 H177921 1.492 6.105 14.321 0.0530 -1.1512 0.3294 + 7766TIP3 H277922 1.359 6.055 14.374 -0.2722 -0.3315 0.3116 + 7767TIP3 OH277923 0.357 6.537 13.607 -0.6211 0.1563 0.9450 + 7767TIP3 H177924 0.326 6.622 13.640 -1.4827 -0.3847 1.5671 + 7767TIP3 H277925 0.448 6.552 13.584 -0.7217 1.2188 1.1922 + 7768TIP3 OH277926 8.471 4.213 9.986 -0.0243 -0.3953 0.0665 + 7768TIP3 H177927 8.503 4.123 9.999 -3.8908 -2.2162 -1.3399 + 7768TIP3 H277928 8.492 4.232 9.894 -1.2801 -0.9130 -0.3530 + 7769TIP3 OH277929 6.320 8.047 14.931 0.2078 -0.0900 0.7760 + 7769TIP3 H177930 6.266 8.012 15.003 1.7197 -0.6402 1.6772 + 7769TIP3 H277931 6.392 7.985 14.922 -0.0150 -0.1313 -1.3658 + 7770TIP3 OH277932 7.217 6.164 12.969 0.3262 0.2814 0.3206 + 7770TIP3 H177933 7.183 6.075 12.958 0.2834 0.3110 0.2186 + 7770TIP3 H277934 7.140 6.220 12.964 0.4122 0.3624 -0.0883 + 7771TIP3 OH277935 5.252 6.430 13.165 -0.3082 -0.5312 0.3919 + 7771TIP3 H177936 5.290 6.419 13.253 -0.5548 -0.0171 0.5654 + 7771TIP3 H277937 5.328 6.445 13.109 -0.1480 -0.8591 0.5142 + 7772TIP3 OH277938 9.522 8.960 11.622 -0.3948 0.7636 0.1731 + 7772TIP3 H177939 9.542 8.930 11.533 1.0370 0.2770 0.6235 + 7772TIP3 H277940 9.474 8.887 11.661 -1.4011 1.1464 -0.3082 + 7773TIP3 OH277941 0.300 1.616 10.314 0.3127 -0.6327 0.2605 + 7773TIP3 H177942 0.300 1.521 10.332 1.6748 -0.6403 0.2955 + 7773TIP3 H277943 0.208 1.636 10.293 -0.2385 -1.7221 1.4762 + 7774TIP3 OH277944 3.172 2.745 11.578 0.0229 0.3909 -0.2060 + 7774TIP3 H177945 3.189 2.680 11.510 -1.2951 2.2838 -2.5349 + 7774TIP3 H277946 3.212 2.709 11.657 -1.6773 -3.7822 -0.9655 + 7775TIP3 OH277947 8.661 6.037 7.789 0.7144 0.1650 0.0732 + 7775TIP3 H177948 8.657 6.128 7.818 -0.1063 -0.5299 2.3710 + 7775TIP3 H277949 8.585 6.028 7.730 -0.3409 0.5250 1.3317 + 7776TIP3 OH277950 8.144 5.802 7.967 -0.6261 0.7566 0.8553 + 7776TIP3 H177951 8.205 5.773 8.034 0.0802 0.3020 0.0369 + 7776TIP3 H277952 8.059 5.805 8.011 -0.7251 -2.3533 1.0897 + 7777TIP3 OH277953 3.262 9.792 8.332 -0.3880 -0.0610 0.6441 + 7777TIP3 H177954 3.190 9.777 8.272 0.2584 0.6547 -0.3487 + 7777TIP3 H277955 3.222 9.837 8.407 -0.7830 1.5801 -0.4952 + 7778TIP3 OH277956 1.094 0.351 13.222 0.2532 0.2202 -0.5602 + 7778TIP3 H177957 1.015 0.402 13.240 -0.1025 -0.0740 -1.2548 + 7778TIP3 H277958 1.165 0.405 13.256 -0.0850 1.3421 -1.5408 + 7779TIP3 OH277959 0.458 8.149 8.704 -0.2031 0.4600 -0.1433 + 7779TIP3 H177960 0.442 8.095 8.627 -0.0957 0.9711 -0.5273 + 7779TIP3 H277961 0.534 8.109 8.746 -0.4665 -0.0208 -0.1090 + 7780TIP3 OH277962 7.726 4.654 13.595 0.2407 -0.2719 -0.0134 + 7780TIP3 H177963 7.811 4.656 13.638 0.2956 0.0720 -0.1368 + 7780TIP3 H277964 7.688 4.570 13.621 -1.1495 1.2303 3.4768 + 7781TIP3 OH277965 9.235 3.838 11.438 0.3584 0.1308 -0.4890 + 7781TIP3 H177966 9.207 3.797 11.520 -0.2460 2.7312 0.7233 + 7781TIP3 H277967 9.153 3.854 11.390 0.4478 1.1111 -0.3222 + 7782TIP3 OH277968 8.003 0.644 9.551 0.3383 0.2754 -1.0336 + 7782TIP3 H177969 7.980 0.577 9.616 1.3278 0.6478 -0.2660 + 7782TIP3 H277970 7.997 0.726 9.599 -0.8891 0.7660 -1.9773 + 7783TIP3 OH277971 0.007 7.964 10.696 0.0519 0.1109 0.5512 + 7783TIP3 H177972 0.022 7.872 10.718 -0.7459 -0.3873 -0.8532 + 7783TIP3 H277973 0.012 7.967 10.601 -1.5517 1.2095 0.4650 + 7784TIP3 OH277974 5.054 6.969 8.343 -0.4585 0.1114 -0.0060 + 7784TIP3 H177975 5.076 6.954 8.252 -0.9805 0.1141 -0.1344 + 7784TIP3 H277976 5.124 7.027 8.375 -0.2341 0.0520 -0.3775 + 7785TIP3 OH277977 8.587 0.166 8.016 -0.1620 -0.3657 -0.1258 + 7785TIP3 H177978 8.609 0.255 8.044 -0.1162 -0.5166 0.3336 + 7785TIP3 H277979 8.519 0.178 7.949 0.3772 0.0428 -0.6072 + 7786TIP3 OH277980 8.430 10.704 11.482 -0.1355 0.6008 -0.0736 + 7786TIP3 H177981 8.382 10.733 11.404 -0.3616 0.9020 0.1757 + 7786TIP3 H277982 8.411 10.771 11.548 2.0338 1.6986 -0.4874 + 7787TIP3 OH277983 1.134 7.122 14.825 -0.0633 -0.7002 -0.0502 + 7787TIP3 H177984 1.218 7.076 14.828 0.4094 0.0886 -0.9042 + 7787TIP3 H277985 1.143 7.192 14.889 0.9865 1.0844 -2.0441 + 7788TIP3 OH277986 0.589 9.695 9.145 0.0639 -0.4850 -0.3407 + 7788TIP3 H177987 0.595 9.693 9.049 0.8823 -0.7341 -0.2927 + 7788TIP3 H277988 0.671 9.656 9.175 -0.4085 -0.8939 0.4641 + 7789TIP3 OH277989 3.407 11.544 12.874 -0.1401 0.5860 0.2671 + 7789TIP3 H177990 3.390 11.450 12.862 1.7443 0.2426 0.0398 + 7789TIP3 H277991 3.394 11.582 12.788 -0.0678 0.3937 0.1698 + 7790TIP3 OH277992 2.306 2.193 12.800 -0.1991 -0.1364 0.0032 + 7790TIP3 H177993 2.292 2.182 12.894 -1.2628 0.9462 -0.0021 + 7790TIP3 H277994 2.223 2.165 12.760 -0.7482 1.8588 -0.3910 + 7791TIP3 OH277995 2.773 7.448 13.427 -0.2701 -0.0663 0.4010 + 7791TIP3 H177996 2.779 7.515 13.495 0.0582 -1.1508 1.4840 + 7791TIP3 H277997 2.853 7.457 13.376 0.1841 -0.1796 1.0786 + 7792TIP3 OH277998 3.374 7.568 8.576 -0.5117 -0.5894 0.2986 + 7792TIP3 H177999 3.329 7.653 8.570 1.5799 0.5168 -0.7738 + 7792TIP3 H278000 3.333 7.514 8.509 0.3969 0.7388 -1.3807 + 7793TIP3 OH278001 1.261 3.106 10.149 -0.2390 -0.2376 -0.1182 + 7793TIP3 H178002 1.282 3.154 10.069 -1.7717 2.2349 0.8665 + 7793TIP3 H278003 1.252 3.015 10.120 2.4512 -0.0006 -2.1257 + 7794TIP3 OH278004 10.760 2.590 12.491 0.1139 -0.9016 0.4019 + 7794TIP3 H178005 10.809 2.668 12.516 -0.2883 0.1943 -1.9491 + 7794TIP3 H278006 10.696 2.579 12.561 -0.1732 1.2307 0.5433 + 7795TIP3 OH278007 2.665 6.557 10.009 0.2190 0.1943 0.1028 + 7795TIP3 H178008 2.578 6.541 10.046 -0.0119 -1.4105 -1.0195 + 7795TIP3 H278009 2.721 6.494 10.054 1.1366 2.1332 1.8106 + 7796TIP3 OH278010 2.362 10.581 12.579 -0.1912 0.3985 0.6393 + 7796TIP3 H178011 2.446 10.543 12.552 0.4216 0.6746 2.0674 + 7796TIP3 H278012 2.323 10.515 12.637 -0.2700 0.8795 1.1488 + 7797TIP3 OH278013 10.701 1.142 10.212 -0.0596 -0.5414 0.0770 + 7797TIP3 H178014 10.674 1.230 10.187 1.4773 -0.4405 -1.4406 + 7797TIP3 H278015 10.633 1.112 10.272 -1.2779 1.1853 -0.3584 + 7798TIP3 OH278016 9.231 8.848 10.381 0.3159 0.1890 0.3087 + 7798TIP3 H178017 9.170 8.916 10.353 0.8762 0.2419 -0.8243 + 7798TIP3 H278018 9.195 8.767 10.345 1.6878 0.4126 -1.7535 + 7799TIP3 OH278019 1.997 11.451 11.423 -0.2307 -0.1086 0.1059 + 7799TIP3 H178020 2.031 11.406 11.345 -2.3269 -0.8347 -0.4526 + 7799TIP3 H278021 1.993 11.383 11.490 -1.2420 -0.2192 -0.0558 + 7800TIP3 OH278022 11.431 8.321 7.855 0.2774 -0.0829 0.6895 + 7800TIP3 H178023 11.507 8.316 7.913 1.2920 -0.1513 -0.5881 + 7800TIP3 H278024 11.448 8.254 7.788 1.1245 2.4493 -1.8626 + 7801TIP3 OH278025 3.482 9.459 13.802 0.0964 0.1626 0.0931 + 7801TIP3 H178026 3.422 9.390 13.772 0.4178 -0.3350 0.5920 + 7801TIP3 H278027 3.515 9.498 13.721 0.6611 -0.9237 -0.2193 + 7802TIP3 OH278028 2.247 7.788 9.911 -0.0026 -0.7353 -0.0989 + 7802TIP3 H178029 2.340 7.785 9.933 -0.2837 -1.1163 1.1514 + 7802TIP3 H278030 2.203 7.790 9.996 -1.0990 1.0796 -0.6661 + 7803TIP3 OH278031 8.455 3.465 9.682 0.6068 -0.1774 0.3509 + 7803TIP3 H178032 8.410 3.381 9.683 -0.5582 0.4138 0.6570 + 7803TIP3 H278033 8.411 3.517 9.750 1.3285 0.6588 0.2093 + 7804TIP3 OH278034 11.035 0.050 11.764 -0.0112 -0.0028 -0.1951 + 7804TIP3 H178035 11.008 0.057 11.672 -1.2907 0.3092 0.1793 + 7804TIP3 H278036 10.969 -0.005 11.804 0.2567 0.2782 0.6486 + 7805TIP3 OH278037 4.201 0.828 9.339 -0.2139 -0.1062 -0.3024 + 7805TIP3 H178038 4.166 0.916 9.356 -0.6875 -0.4692 0.6603 + 7805TIP3 H278039 4.295 0.836 9.354 -0.2474 0.2488 -0.2770 + 7806TIP3 OH278040 2.100 11.318 12.084 -0.6122 0.1104 -0.0359 + 7806TIP3 H178041 2.006 11.331 12.069 -0.5979 -0.5307 -0.7581 + 7806TIP3 H278042 2.129 11.267 12.008 0.6479 1.6946 -0.6685 + 7807TIP3 OH278043 2.359 6.461 11.398 0.0172 -0.4001 -0.1046 + 7807TIP3 H178044 2.450 6.436 11.388 -0.4721 -1.7132 -1.7440 + 7807TIP3 H278045 2.315 6.422 11.323 -1.7138 1.1601 0.0305 + 7808TIP3 OH278046 2.293 9.292 9.674 0.5901 0.6505 0.2178 + 7808TIP3 H178047 2.244 9.264 9.597 0.9816 -1.8929 0.8060 + 7808TIP3 H278048 2.374 9.241 9.671 -0.0290 -0.6816 3.0611 + 7809TIP3 OH278049 1.901 3.281 12.477 -0.0180 0.1875 0.0409 + 7809TIP3 H178050 1.816 3.270 12.435 -1.0484 0.1520 2.0131 + 7809TIP3 H278051 1.956 3.213 12.438 -1.2747 -0.6581 -0.3218 + 7810TIP3 OH278052 10.961 8.182 13.774 -0.3064 0.1188 0.5768 + 7810TIP3 H178053 10.962 8.205 13.682 0.0511 -0.7511 0.3493 + 7810TIP3 H278054 10.980 8.088 13.776 1.4524 0.4298 1.6275 + 7811TIP3 OH278055 11.459 8.960 8.751 -0.0630 -0.2869 -0.2089 + 7811TIP3 H178056 11.504 8.924 8.827 1.7176 0.1477 -1.0183 + 7811TIP3 H278057 11.529 8.994 8.695 -1.4285 0.8697 -1.2906 + 7812TIP3 OH278058 2.576 3.991 8.382 0.5458 0.2828 -0.2789 + 7812TIP3 H178059 2.644 3.998 8.449 1.2535 -1.0611 -0.8270 + 7812TIP3 H278060 2.496 4.020 8.426 1.1696 0.2998 0.8728 + 7813TIP3 OH278061 1.397 6.202 9.939 -0.3056 0.3281 -0.1328 + 7813TIP3 H178062 1.344 6.178 10.015 0.1423 -0.4723 -0.0569 + 7813TIP3 H278063 1.485 6.171 9.961 -0.4139 -1.0216 -1.4832 + 7814TIP3 OH278064 2.243 8.123 10.093 0.0235 -0.1499 0.4617 + 7814TIP3 H178065 2.177 8.065 10.054 -0.3058 0.7319 -0.3358 + 7814TIP3 H278066 2.203 8.156 10.173 -1.1173 1.4443 -0.6912 + 7815TIP3 OH278067 2.651 10.785 13.574 -0.0667 -0.1349 -0.1860 + 7815TIP3 H178068 2.685 10.874 13.563 0.7742 -0.2322 1.3283 + 7815TIP3 H278069 2.707 10.731 13.518 -0.4706 0.2569 -0.9763 + 7816TIP3 OH278070 0.263 2.994 11.186 -0.2052 -0.8397 0.5953 + 7816TIP3 H178071 0.213 3.042 11.253 0.8421 1.7944 -0.3540 + 7816TIP3 H278072 0.284 3.061 11.121 0.8032 -2.8214 -1.2185 + 7817TIP3 OH278073 2.323 7.235 8.725 -0.0306 -0.1752 0.1037 + 7817TIP3 H178074 2.283 7.154 8.690 -1.3116 0.1102 0.8598 + 7817TIP3 H278075 2.415 7.212 8.737 -0.6221 -2.0123 1.6528 + 7818TIP3 OH278076 1.745 1.350 12.777 -0.1978 -0.0350 -0.3685 + 7818TIP3 H178077 1.668 1.396 12.744 -0.9086 -0.6027 0.4401 + 7818TIP3 H278078 1.758 1.386 12.865 0.6062 0.2214 -0.5880 + 7819TIP3 OH278079 6.031 0.792 10.936 -0.2216 -1.4301 0.8852 + 7819TIP3 H178080 5.981 0.804 10.855 1.5297 -2.0341 -0.3464 + 7819TIP3 H278081 5.975 0.736 10.990 -1.0374 -1.8176 -0.3063 + 7820TIP3 OH278082 1.705 4.264 8.583 -0.0101 0.0752 -0.1626 + 7820TIP3 H178083 1.710 4.354 8.552 0.7944 -0.8791 -3.2436 + 7820TIP3 H278084 1.693 4.271 8.678 1.1017 3.3756 -0.1408 + 7821TIP3 OH278085 0.701 7.660 7.413 0.1466 0.0695 0.9377 + 7821TIP3 H178086 0.692 7.753 7.436 -1.4856 0.0256 0.5837 + 7821TIP3 H278087 0.612 7.633 7.390 1.1427 -0.6585 -2.5427 + 7822TIP3 OH278088 9.252 9.982 9.836 0.4727 -0.1990 -0.3434 + 7822TIP3 H178089 9.250 9.919 9.764 -0.3593 -0.7236 0.1141 + 7822TIP3 H278090 9.202 9.939 9.906 1.2274 0.3161 0.5290 + 7823TIP3 OH278091 10.318 11.244 9.301 -0.3546 0.5330 0.0095 + 7823TIP3 H178092 10.352 11.333 9.302 0.8649 0.1006 1.6334 + 7823TIP3 H278093 10.232 11.251 9.259 -0.5312 2.5630 0.6224 + 7824TIP3 OH278094 4.902 6.426 9.934 0.4209 0.0203 -0.6150 + 7824TIP3 H178095 4.907 6.364 9.861 -0.6414 -0.4781 -0.2926 + 7824TIP3 H278096 4.947 6.382 10.005 2.8329 1.1524 -1.3481 + 7825TIP3 OH278097 4.639 10.153 13.851 0.4308 -0.1740 0.4808 + 7825TIP3 H178098 4.645 10.223 13.916 -0.8383 0.1407 0.2916 + 7825TIP3 H278099 4.679 10.190 13.772 4.0997 -1.3484 1.6010 + 7826TIP3 OH278100 6.254 5.105 12.256 -0.1559 0.1005 -0.0034 + 7826TIP3 H178101 6.334 5.157 12.261 0.1328 -0.3362 -0.0784 + 7826TIP3 H278102 6.211 5.121 12.340 0.0290 0.3030 0.0544 + 7827TIP3 OH278103 10.475 1.794 7.946 -0.0351 0.2210 0.8634 + 7827TIP3 H178104 10.382 1.799 7.923 -0.2709 1.8979 1.9740 + 7827TIP3 H278105 10.478 1.736 8.022 0.3456 -2.6995 -1.2050 + 7828TIP3 OH278106 8.014 7.207 14.346 -0.5011 0.5121 0.3648 + 7828TIP3 H178107 7.982 7.293 14.373 1.0251 0.9908 0.7550 + 7828TIP3 H278108 8.061 7.223 14.264 -0.9203 -0.0979 0.0007 + 7829TIP3 OH278109 5.559 8.459 9.405 0.4461 0.6993 0.1687 + 7829TIP3 H178110 5.608 8.531 9.366 -0.0767 2.2686 2.1970 + 7829TIP3 H278111 5.618 8.421 9.470 -0.4386 1.6763 1.6169 + 7830TIP3 OH278112 1.689 4.389 11.645 0.4774 0.2578 0.1448 + 7830TIP3 H178113 1.781 4.404 11.627 0.7813 -0.2167 1.2170 + 7830TIP3 H278114 1.644 4.411 11.563 1.6592 -0.8112 -0.8181 + 7831TIP3 OH278115 10.675 9.509 7.697 -0.8176 -0.0046 -0.0344 + 7831TIP3 H178116 10.683 9.599 7.664 -1.6216 -0.2389 -0.9110 + 7831TIP3 H278117 10.581 9.495 7.705 -0.6710 -0.2357 1.6484 + 7832TIP3 OH278118 11.289 5.898 10.113 -0.1901 0.0188 0.2095 + 7832TIP3 H178119 11.218 5.842 10.083 0.0408 -0.6353 0.8763 + 7832TIP3 H278120 11.293 5.886 10.207 1.4085 -0.7005 0.0917 + 7833TIP3 OH278121 11.049 8.926 14.382 -0.1092 -0.2850 0.2332 + 7833TIP3 H178122 11.024 8.872 14.307 0.4331 -1.2874 0.7594 + 7833TIP3 H278123 11.025 8.873 14.458 -1.2401 0.9813 0.7965 + 7834TIP3 OH278124 1.505 10.784 9.474 -0.6484 0.1776 -0.3510 + 7834TIP3 H178125 1.441 10.774 9.544 -0.3763 0.6385 -0.0320 + 7834TIP3 H278126 1.538 10.874 9.484 -1.2067 0.5309 -1.5830 + 7835TIP3 OH278127 4.586 9.810 14.470 0.6306 0.3216 0.9214 + 7835TIP3 H178128 4.598 9.740 14.406 1.0287 -0.2833 1.6449 + 7835TIP3 H278129 4.538 9.877 14.423 1.0881 -0.0288 -0.0751 + 7836TIP3 OH278130 11.010 5.501 7.566 0.0767 0.2863 -0.3454 + 7836TIP3 H178131 11.023 5.596 7.559 -0.5280 0.4998 1.2298 + 7836TIP3 H278132 10.986 5.475 7.477 -3.3771 2.1896 -0.1305 + 7837TIP3 OH278133 8.313 3.463 10.263 0.0000 0.3093 -0.3620 + 7837TIP3 H178134 8.227 3.507 10.261 0.2040 0.8766 1.5097 + 7837TIP3 H278135 8.374 3.532 10.287 1.1113 0.0153 -2.1649 + 7838TIP3 OH278136 6.191 2.801 9.212 0.5260 0.4649 0.2584 + 7838TIP3 H178137 6.180 2.716 9.254 0.9505 0.6280 0.7075 + 7838TIP3 H278138 6.199 2.863 9.284 1.5759 0.7100 -0.0523 + 7839TIP3 OH278139 11.435 0.746 12.188 0.2829 -0.1272 -0.3728 + 7839TIP3 H178140 11.429 0.661 12.144 -1.3620 0.7715 -1.9863 + 7839TIP3 H278141 11.529 0.761 12.198 0.6502 -2.8526 1.4918 + 7840TIP3 OH278142 4.086 4.417 8.323 -0.3735 0.4385 0.2025 + 7840TIP3 H178143 4.115 4.502 8.291 1.3003 -0.1511 0.0496 + 7840TIP3 H278144 4.004 4.435 8.369 0.5706 2.3237 1.2546 + 7841TIP3 OH278145 0.123 8.778 8.728 0.4237 0.2837 0.1764 + 7841TIP3 H178146 0.051 8.719 8.706 -0.6538 1.6664 -0.1657 + 7841TIP3 H278147 0.094 8.821 8.809 1.3110 0.1710 0.5697 + 7842TIP3 OH278148 9.421 4.279 14.070 0.2354 0.0552 0.7640 + 7842TIP3 H178149 9.512 4.289 14.042 -0.1264 -0.9445 -0.9438 + 7842TIP3 H278150 9.424 4.210 14.136 0.7624 0.3498 1.0551 + 7843TIP3 OH278151 9.050 11.554 9.409 -0.2159 -0.4029 -0.5188 + 7843TIP3 H178152 8.986 11.625 9.409 3.3853 3.1622 -0.5392 + 7843TIP3 H278153 9.050 11.521 9.499 -2.2668 -0.8569 -0.6236 + 7844TIP3 OH278154 0.315 2.248 12.480 -0.4914 0.5828 0.0377 + 7844TIP3 H178155 0.372 2.254 12.403 1.6736 1.2053 1.5762 + 7844TIP3 H278156 0.349 2.173 12.529 -2.1104 -0.0669 0.2008 + 7845TIP3 OH278157 3.009 3.158 13.185 0.1144 -0.2170 0.5453 + 7845TIP3 H178158 2.947 3.168 13.113 1.2755 1.8559 -0.2667 + 7845TIP3 H278159 3.057 3.077 13.164 -0.2122 -0.1569 -0.5060 + 7846TIP3 OH278160 0.679 10.949 15.178 0.0116 -0.3918 0.1411 + 7846TIP3 H178161 0.649 11.029 15.222 1.6563 0.5481 -0.3595 + 7846TIP3 H278162 0.772 10.944 15.199 0.5764 -0.5889 -2.1520 + 7847TIP3 OH278163 8.333 11.551 11.780 0.0707 0.1732 -0.4998 + 7847TIP3 H178164 8.419 11.526 11.812 -0.7348 -0.9024 0.9874 + 7847TIP3 H278165 8.283 11.469 11.777 -0.8299 0.7269 -1.5942 + 7848TIP3 OH278166 4.485 8.429 14.947 -0.1536 -0.5167 -0.0612 + 7848TIP3 H178167 4.493 8.455 14.856 -1.8819 -1.1589 -0.4293 + 7848TIP3 H278168 4.496 8.334 14.946 1.9441 -0.3542 0.7303 + 7849TIP3 OH278169 4.266 0.113 13.937 -0.1327 0.1656 0.1034 + 7849TIP3 H178170 4.305 0.123 14.023 -0.4256 2.5463 0.0161 + 7849TIP3 H278171 4.287 0.194 13.891 0.6990 -1.3360 -2.3939 + 7850TIP3 OH278172 9.429 10.502 9.556 -0.4199 -0.1966 0.4302 + 7850TIP3 H178173 9.367 10.473 9.489 0.3448 -0.5926 -0.1264 + 7850TIP3 H278174 9.506 10.448 9.541 -0.5504 -0.9476 2.2162 + 7851TIP3 OH278175 4.336 8.710 12.490 -0.2553 0.2280 -0.6395 + 7851TIP3 H178176 4.344 8.805 12.474 -5.0409 0.7653 -1.3641 + 7851TIP3 H278177 4.312 8.674 12.404 1.2453 -1.6552 -0.3122 + 7852TIP3 OH278178 3.380 7.060 12.647 -0.6009 0.6943 0.6050 + 7852TIP3 H178179 3.447 7.128 12.644 -1.6654 1.7615 -0.7447 + 7852TIP3 H278180 3.407 6.996 12.581 0.0938 0.0710 1.4649 + 7853TIP3 OH278181 11.261 0.833 12.902 -0.5340 -0.1830 -0.1390 + 7853TIP3 H178182 11.353 0.818 12.880 -0.4654 1.3361 -1.0294 + 7853TIP3 H278183 11.264 0.874 12.989 -0.3177 0.3701 -0.4002 + 7854TIP3 OH278184 7.727 9.019 7.098 0.0513 -0.3784 -0.7508 + 7854TIP3 H178185 7.785 9.054 7.166 0.4745 -1.2929 -0.6248 + 7854TIP3 H278186 7.777 8.949 7.058 -0.4245 -0.2302 -1.6281 + 7855TIP3 OH278187 4.782 11.055 12.854 0.1258 0.0540 0.7098 + 7855TIP3 H178188 4.722 11.019 12.788 -0.6047 0.2956 1.2297 + 7855TIP3 H278189 4.854 11.092 12.803 1.0133 -2.2395 0.1303 + 7856TIP3 OH278190 1.402 9.630 7.848 -0.2136 -0.5227 0.1056 + 7856TIP3 H178191 1.326 9.667 7.893 0.3310 -0.1093 0.7078 + 7856TIP3 H278192 1.369 9.552 7.804 -1.3314 0.5075 -0.9603 + 7857TIP3 OH278193 1.869 1.321 9.839 0.2155 0.3794 0.5656 + 7857TIP3 H178194 1.812 1.349 9.911 -0.4379 -0.8851 0.5634 + 7857TIP3 H278195 1.951 1.295 9.881 -0.7900 -2.1248 1.1103 + 7858TIP3 OH278196 3.397 10.550 10.960 0.1674 0.0315 0.0863 + 7858TIP3 H178197 3.402 10.538 11.055 -1.6246 -0.9469 0.0973 + 7858TIP3 H278198 3.354 10.635 10.948 -0.4674 -0.2704 0.1787 + 7859TIP3 OH278199 9.888 9.238 11.312 -0.1440 -0.3793 -0.0271 + 7859TIP3 H178200 9.799 9.238 11.275 0.5352 -0.2566 -1.7708 + 7859TIP3 H278201 9.945 9.251 11.236 1.4514 -1.8547 0.8455 + 7860TIP3 OH278202 0.799 6.957 11.148 0.4265 0.1998 0.3729 + 7860TIP3 H178203 0.894 6.968 11.152 0.5702 -0.6903 -0.1488 + 7860TIP3 H278204 0.763 7.037 11.185 1.3939 -0.1060 2.0667 + 7861TIP3 OH278205 0.391 7.976 9.256 -0.0880 -0.2337 0.4221 + 7861TIP3 H178206 0.428 8.033 9.324 0.3330 -0.3666 0.3095 + 7861TIP3 H278207 0.408 7.887 9.287 1.2828 -0.3071 -0.4615 + 7862TIP3 OH278208 3.024 2.465 10.171 -0.2560 -0.1986 -0.4899 + 7862TIP3 H178209 3.069 2.513 10.241 -0.7044 0.1470 -0.4359 + 7862TIP3 H278210 2.944 2.514 10.157 -0.6355 -0.8343 -0.5568 + 7863TIP3 OH278211 7.400 8.865 10.573 0.0241 0.2202 -0.3054 + 7863TIP3 H178212 7.434 8.782 10.607 -0.0977 0.1915 -0.2533 + 7863TIP3 H278213 7.307 8.848 10.557 0.4952 -0.4574 -2.7921 + 7864TIP3 OH278214 1.925 6.417 11.057 -0.1656 0.1742 -0.1521 + 7864TIP3 H178215 1.971 6.397 11.138 -1.6164 0.4495 0.7804 + 7864TIP3 H278216 1.866 6.489 11.080 -1.3356 -0.4145 -1.1724 + 7865TIP3 OH278217 10.503 3.912 15.326 0.6302 -0.3905 -0.1996 + 7865TIP3 H178218 10.449 3.840 15.295 0.8087 -0.2083 -0.9508 + 7865TIP3 H278219 10.469 3.932 15.414 -0.5314 -0.2707 -0.6572 + 7866TIP3 OH278220 10.612 0.683 12.818 0.0029 -0.2504 0.3880 + 7866TIP3 H178221 10.540 0.726 12.772 -1.1526 -0.2678 2.1018 + 7866TIP3 H278222 10.691 0.728 12.787 -0.7912 0.2496 -0.9839 + 7867TIP3 OH278223 1.695 1.644 13.271 0.4747 -0.4904 -0.5694 + 7867TIP3 H178224 1.737 1.648 13.358 -0.5315 0.5030 -0.1088 + 7867TIP3 H278225 1.613 1.598 13.287 0.7039 -1.1208 -1.1879 + 7868TIP3 OH278226 2.445 1.447 12.558 0.3292 -0.1074 0.3987 + 7868TIP3 H178227 2.449 1.542 12.560 1.0468 -0.0999 -0.5951 + 7868TIP3 H278228 2.534 1.419 12.579 0.9584 -0.4548 -2.3493 + 7869TIP3 OH278229 6.105 5.073 14.159 0.2778 -0.9296 0.0621 + 7869TIP3 H178230 6.023 5.048 14.201 -0.6252 -1.2983 -1.8306 + 7869TIP3 H278231 6.153 4.991 14.148 0.9884 -0.7031 1.2572 + 7870TIP3 OH278232 10.561 3.668 8.199 -0.4722 0.0066 0.0364 + 7870TIP3 H178233 10.532 3.751 8.239 -0.2270 0.5882 -0.9499 + 7870TIP3 H278234 10.644 3.649 8.241 -1.2208 -0.5298 1.3301 + 7871TIP3 OH278235 10.042 8.993 8.620 0.3305 -0.1790 -0.3491 + 7871TIP3 H178236 9.965 9.005 8.564 0.7585 -1.8891 -1.3509 + 7871TIP3 H278237 10.006 8.963 8.703 -0.1329 -0.2403 -0.5658 + 7872TIP3 OH278238 4.367 3.583 10.929 0.4375 -0.2211 0.1199 + 7872TIP3 H178239 4.378 3.643 11.004 2.2544 1.3896 -1.3267 + 7872TIP3 H278240 4.282 3.606 10.893 0.5221 0.5679 0.3936 + 7873TIP3 OH278241 10.966 10.780 8.109 0.2609 0.4092 0.3004 + 7873TIP3 H178242 10.931 10.781 8.020 0.3291 0.2273 0.2719 + 7873TIP3 H278243 10.990 10.872 8.126 -1.3871 0.7738 0.7896 + 7874TIP3 OH278244 10.587 0.213 7.360 -0.1191 0.3303 -0.1349 + 7874TIP3 H178245 10.571 0.286 7.299 -0.3514 0.1331 -0.3152 + 7874TIP3 H278246 10.618 0.255 7.440 -2.0259 0.7966 0.4132 + 7875TIP3 OH278247 0.104 6.205 12.321 -0.6828 -0.1167 0.2898 + 7875TIP3 H178248 0.061 6.230 12.403 -1.7318 -0.7912 -0.0299 + 7875TIP3 H278249 0.089 6.280 12.263 -1.8210 -0.4883 0.0599 + 7876TIP3 OH278250 4.063 2.308 7.051 -0.2381 0.0183 0.5968 + 7876TIP3 H178251 4.081 2.369 7.123 -2.3766 -0.0934 1.3030 + 7876TIP3 H278252 4.123 2.235 7.066 1.2008 1.1778 0.7019 + 7877TIP3 OH278253 0.279 2.199 10.100 0.5181 -0.7499 0.2032 + 7877TIP3 H178254 0.210 2.191 10.034 -0.3468 -0.4688 1.0489 + 7877TIP3 H278255 0.361 2.191 10.050 -0.0478 1.3468 -1.2000 + 7878TIP3 OH278256 9.093 8.532 8.635 0.0256 0.5519 -0.2535 + 7878TIP3 H178257 9.120 8.464 8.573 0.3379 0.4592 -0.0208 + 7878TIP3 H278258 9.161 8.599 8.630 -0.4214 0.9766 -0.6773 + 7879TIP3 OH278259 6.471 5.085 13.436 -0.5541 0.7185 -0.2890 + 7879TIP3 H178260 6.512 5.138 13.504 2.2402 2.3437 -2.9260 + 7879TIP3 H278261 6.524 5.005 13.433 0.2185 1.2377 -1.3287 + 7880TIP3 OH278262 6.250 9.014 10.776 -0.1747 -0.8801 0.0692 + 7880TIP3 H178263 6.293 9.099 10.763 -1.0204 -0.5755 -0.8247 + 7880TIP3 H278264 6.313 8.950 10.743 -1.1250 -0.3139 -3.2070 + 7881TIP3 OH278265 4.707 10.258 9.867 -0.1857 0.0274 0.2747 + 7881TIP3 H178266 4.625 10.294 9.835 0.0558 -0.3608 -0.8173 + 7881TIP3 H278267 4.764 10.334 9.880 0.2798 0.0978 -1.8860 + 7882TIP3 OH278268 4.252 5.754 10.406 0.0374 -0.1316 -0.2004 + 7882TIP3 H178269 4.343 5.782 10.406 -0.1539 0.5203 -0.4769 + 7882TIP3 H278270 4.246 5.690 10.477 0.6033 0.1637 0.1176 + 7883TIP3 OH278271 2.733 1.250 12.831 -0.6687 -0.4609 -0.4872 + 7883TIP3 H178272 2.796 1.179 12.846 -1.5034 -1.4691 -1.6060 + 7883TIP3 H278273 2.745 1.274 12.739 -0.3710 0.8983 -0.1119 + 7884TIP3 OH278274 8.902 7.573 8.854 0.4159 0.4174 0.4855 + 7884TIP3 H178275 8.988 7.616 8.855 0.1730 1.0427 -1.4914 + 7884TIP3 H278276 8.899 7.525 8.937 2.4929 0.7173 0.8047 + 7885TIP3 OH278277 9.536 5.835 7.082 -0.1272 0.2927 0.1763 + 7885TIP3 H178278 9.490 5.911 7.046 -0.1061 -0.3844 -1.3566 + 7885TIP3 H278279 9.609 5.872 7.132 -0.9698 1.3071 0.7010 + 7886TIP3 OH278280 1.548 9.163 13.337 0.3157 0.1753 0.1843 + 7886TIP3 H178281 1.525 9.134 13.248 -0.8664 0.7862 0.2607 + 7886TIP3 H278282 1.521 9.255 13.339 0.9015 0.3336 0.9859 + 7887TIP3 OH278283 10.620 9.693 8.355 -0.4543 0.0550 -0.0889 + 7887TIP3 H178284 10.645 9.691 8.447 -0.6047 0.5364 -0.0355 + 7887TIP3 H278285 10.703 9.690 8.308 -0.2026 2.1909 0.0873 + 7888TIP3 OH278286 7.986 4.445 9.842 -0.4452 0.1538 0.5428 + 7888TIP3 H178287 8.066 4.395 9.860 -1.2849 -1.8890 -0.9931 + 7888TIP3 H278288 7.915 4.382 9.857 -1.5578 0.8995 -1.3183 + 7889TIP3 OH278289 3.452 7.018 11.631 -0.2867 0.8734 -0.2267 + 7889TIP3 H178290 3.361 7.045 11.613 -1.1162 -1.1842 0.5939 + 7889TIP3 H278291 3.485 7.084 11.692 -0.4344 2.9105 -2.2558 + 7890TIP3 OH278292 11.116 0.779 8.828 -0.2797 -0.1191 -0.6792 + 7890TIP3 H178293 11.143 0.717 8.896 0.8899 0.5105 -0.5527 + 7890TIP3 H278294 11.116 0.728 8.747 -1.1922 -0.7460 -0.3018 + 7891TIP3 OH278295 11.134 0.027 14.325 0.3282 0.1528 0.1408 + 7891TIP3 H178296 11.113 0.115 14.358 1.0070 1.7388 -3.1875 + 7891TIP3 H278297 11.230 0.028 14.316 0.3119 -0.8174 -0.2015 + 7892TIP3 OH278298 9.143 0.887 8.083 0.1963 -0.0738 0.0574 + 7892TIP3 H178299 9.227 0.882 8.038 -0.1580 -0.1406 -0.6118 + 7892TIP3 H278300 9.090 0.817 8.043 0.6917 -1.9091 2.3708 + 7893TIP3 OH278301 6.844 7.378 7.776 -0.1222 0.2937 -0.4796 + 7893TIP3 H178302 6.805 7.384 7.689 0.7471 -0.3975 -0.9384 + 7893TIP3 H278303 6.839 7.467 7.811 -0.9241 0.4767 -1.0356 + 7894TIP3 OH278304 6.781 8.811 14.961 -0.0148 -0.0118 0.2089 + 7894TIP3 H178305 6.762 8.718 14.946 -0.3898 0.1456 -0.3223 + 7894TIP3 H278306 6.700 8.856 14.937 -1.5255 0.1606 4.6822 + 7895TIP3 OH278307 10.717 5.763 11.063 0.3995 0.1457 0.0841 + 7895TIP3 H178308 10.634 5.809 11.079 1.6857 2.3612 0.7861 + 7895TIP3 H278309 10.726 5.762 10.968 0.0886 0.9022 0.0445 + 7896TIP3 OH278310 7.751 1.922 13.967 -0.4415 -0.9917 -0.3010 + 7896TIP3 H178311 7.735 1.896 13.876 -0.7650 -1.2687 -0.1673 + 7896TIP3 H278312 7.747 1.840 14.017 -1.9830 -0.6441 0.1966 + 7897TIP3 OH278313 4.663 8.371 10.749 0.1695 0.0854 -0.8715 + 7897TIP3 H178314 4.757 8.387 10.757 0.0270 0.3509 0.6357 + 7897TIP3 H278315 4.633 8.437 10.687 0.8993 0.3491 -0.9628 + 7898TIP3 OH278316 2.687 9.690 9.981 -0.6100 -0.2688 -0.1649 + 7898TIP3 H178317 2.733 9.773 9.963 0.4311 -0.8061 -0.0422 + 7898TIP3 H278318 2.594 9.712 9.970 -0.4434 1.2035 0.9982 + 7899TIP3 OH278319 7.674 6.491 9.698 -0.1041 0.1782 0.1179 + 7899TIP3 H178320 7.741 6.425 9.681 1.3374 1.6055 0.0110 + 7899TIP3 H278321 7.692 6.522 9.786 -0.9236 0.2539 0.2637 + 7900TIP3 OH278322 9.649 4.796 9.281 -0.1068 0.0361 -0.4399 + 7900TIP3 H178323 9.670 4.851 9.206 -0.3067 0.6622 -0.0443 + 7900TIP3 H278324 9.733 4.780 9.323 0.1593 -1.2322 -1.4024 + 7901TIP3 OH278325 6.850 10.475 7.953 -0.0260 0.4983 -0.6028 + 7901TIP3 H178326 6.839 10.567 7.929 2.4061 0.5054 -2.1204 + 7901TIP3 H278327 6.899 10.478 8.035 2.8535 0.7410 -2.1743 + 7902TIP3 OH278328 8.866 11.347 13.235 -0.0339 -0.1770 0.6758 + 7902TIP3 H178329 8.947 11.377 13.193 0.0584 0.2664 1.1465 + 7902TIP3 H278330 8.839 11.422 13.289 -0.3383 -0.6016 1.1182 + 7903TIP3 OH278331 8.995 8.640 10.250 0.1359 0.1328 -0.0693 + 7903TIP3 H178332 8.958 8.698 10.317 -1.4008 -0.0950 -0.6618 + 7903TIP3 H278333 9.006 8.556 10.295 3.4655 1.0721 1.1150 + 7904TIP3 OH278334 0.842 0.800 9.063 -0.3226 -0.1811 0.3031 + 7904TIP3 H178335 0.805 0.853 8.992 1.3736 0.6657 -0.0053 + 7904TIP3 H278336 0.890 0.730 9.018 -1.4010 -1.1972 0.6893 + 7905TIP3 OH278337 1.867 6.828 10.566 -0.0980 -0.2034 -0.1694 + 7905TIP3 H178338 1.779 6.867 10.564 -0.0058 0.0171 -2.3258 + 7905TIP3 H278339 1.924 6.902 10.589 -0.4398 -0.3180 1.1100 + 7906TIP3 OH278340 0.653 5.769 10.209 0.5989 0.2798 0.1678 + 7906TIP3 H178341 0.574 5.819 10.229 -0.8961 -3.0419 3.8861 + 7906TIP3 H278342 0.624 5.699 10.150 1.6125 0.9370 -1.1764 + 7907TIP3 OH278343 8.952 8.448 14.250 0.3206 -0.2808 0.1896 + 7907TIP3 H178344 8.896 8.426 14.176 -0.9949 -0.6158 1.2534 + 7907TIP3 H278345 8.956 8.369 14.303 -2.1254 1.0062 2.5634 + 7908TIP3 OH278346 11.019 4.875 11.245 -0.6257 0.3692 -0.4388 + 7908TIP3 H178347 11.057 4.950 11.290 2.4286 -0.5183 -1.2893 + 7908TIP3 H278348 10.950 4.912 11.191 -0.7758 2.2009 0.9021 + 7909TIP3 OH278349 3.914 7.977 12.027 -0.1957 -0.1145 -0.0150 + 7909TIP3 H178350 3.914 7.884 12.004 -1.1882 -0.1078 -0.1086 + 7909TIP3 H278351 3.932 7.978 12.121 0.9244 -0.3254 -0.2134 + 7910TIP3 OH278352 9.336 7.481 12.045 0.0989 0.4911 0.3241 + 7910TIP3 H178353 9.335 7.408 11.983 1.9210 1.0573 -0.4372 + 7910TIP3 H278354 9.382 7.551 11.998 0.1333 1.4588 1.7516 + 7911TIP3 OH278355 10.848 6.528 9.433 -0.1250 0.0370 0.1385 + 7911TIP3 H178356 10.926 6.583 9.428 0.9215 -1.4755 -1.0195 + 7911TIP3 H278357 10.830 6.504 9.342 -1.3226 -0.4900 0.4976 + 7912TIP3 OH278358 10.255 6.363 10.330 0.3061 -0.0139 -0.1860 + 7912TIP3 H178359 10.246 6.438 10.271 -0.3792 0.3258 0.3396 + 7912TIP3 H278360 10.329 6.313 10.293 -0.5280 -0.1809 -1.7237 + 7913TIP3 OH278361 7.115 9.158 11.008 0.2684 -0.2901 -0.0431 + 7913TIP3 H178362 7.200 9.186 11.042 0.5276 1.4802 -1.9679 + 7913TIP3 H278363 7.127 9.154 10.913 -1.1254 -2.5197 -0.1947 + 7914TIP3 OH278364 8.755 11.339 10.739 0.5452 0.0789 -0.3376 + 7914TIP3 H178365 8.700 11.417 10.728 0.4833 0.1241 0.2257 + 7914TIP3 H278366 8.754 11.296 10.654 1.2522 1.1380 -0.9032 + 7915TIP3 OH278367 3.092 4.025 10.667 0.0701 0.2485 0.0884 + 7915TIP3 H178368 3.115 4.007 10.576 0.4169 -1.1052 0.4219 + 7915TIP3 H278369 3.103 4.120 10.676 -0.5050 0.4979 -1.4120 + 7916TIP3 OH278370 3.209 4.169 14.307 -0.0430 0.3738 -0.4273 + 7916TIP3 H178371 3.227 4.083 14.271 0.0037 0.1466 0.1294 + 7916TIP3 H278372 3.154 4.152 14.383 -1.8288 0.9644 -1.5013 + 7917TIP3 OH278373 5.131 1.895 7.927 0.4633 -0.0181 -0.0321 + 7917TIP3 H178374 5.226 1.880 7.927 0.7233 1.2314 2.2300 + 7917TIP3 H278375 5.095 1.817 7.969 0.4153 -0.6730 -1.2442 + 7918TIP3 OH278376 8.637 8.108 7.367 0.0494 0.4195 -0.2982 + 7918TIP3 H178377 8.700 8.180 7.372 1.6676 -0.6073 -3.2673 + 7918TIP3 H278378 8.562 8.145 7.320 -0.5758 0.9779 1.0795 + 7919TIP3 OH278379 6.198 6.850 9.534 -0.1674 -1.1502 -0.1028 + 7919TIP3 H178380 6.163 6.841 9.623 -2.3500 0.1136 -0.7581 + 7919TIP3 H278381 6.123 6.836 9.477 0.1807 2.0644 -1.6118 + 7920TIP3 OH278382 6.034 3.601 7.678 -0.1722 0.8341 0.5965 + 7920TIP3 H178383 6.034 3.525 7.736 -0.2309 0.9846 0.7968 + 7920TIP3 H278384 6.091 3.664 7.721 0.1726 0.7636 0.2412 + 7921TIP3 OH278385 5.479 4.874 12.225 -0.7596 -0.4768 -0.4635 + 7921TIP3 H178386 5.476 4.780 12.241 -1.4760 -0.3527 0.1904 + 7921TIP3 H278387 5.486 4.882 12.130 1.8307 -1.2171 -0.4089 + 7922TIP3 OH278388 4.952 8.671 8.745 0.4663 0.3410 0.0776 + 7922TIP3 H178389 4.858 8.674 8.764 0.8077 -0.5981 2.1368 + 7922TIP3 H278390 4.992 8.731 8.808 1.5160 -1.7760 1.5722 + 7923TIP3 OH278391 5.497 8.594 11.254 0.2163 0.1550 -0.0674 + 7923TIP3 H178392 5.551 8.668 11.281 2.4781 -0.2864 -2.8889 + 7923TIP3 H278393 5.551 8.517 11.272 0.1260 -0.3938 -1.9223 + 7924TIP3 OH278394 2.964 0.634 9.177 -0.2689 0.6047 0.8401 + 7924TIP3 H178395 2.937 0.548 9.146 -0.7495 1.3808 -1.0485 + 7924TIP3 H278396 2.901 0.656 9.245 -0.7503 -0.1094 0.6355 + 7925TIP3 OH278397 7.395 11.117 13.136 0.2393 0.3201 -0.1531 + 7925TIP3 H178398 7.402 11.179 13.208 2.9521 0.5888 -0.5559 + 7925TIP3 H278399 7.317 11.065 13.157 -0.6905 2.2299 1.4509 + 7926TIP3 OH278400 1.618 0.174 9.456 0.0391 0.4009 -0.4764 + 7926TIP3 H178401 1.532 0.133 9.462 0.4072 -0.2550 0.4434 + 7926TIP3 H278402 1.644 0.161 9.365 -1.0814 1.1424 -0.9305 + 7927TIP3 OH278403 11.000 8.727 8.235 0.0146 -0.0918 0.1413 + 7927TIP3 H178404 11.031 8.805 8.190 -2.6459 0.9192 -0.1211 + 7927TIP3 H278405 10.997 8.752 8.328 -1.1280 0.2474 0.0217 + 7928TIP3 OH278406 3.357 3.237 8.970 -0.1489 -0.3944 0.4414 + 7928TIP3 H178407 3.377 3.303 9.037 -0.7056 -0.7827 0.9992 + 7928TIP3 H278408 3.395 3.156 9.005 -1.3499 -0.8198 0.7949 + 7929TIP3 OH278409 3.078 6.974 10.552 0.2457 -0.0381 -0.0649 + 7929TIP3 H178410 3.020 6.975 10.476 -0.2894 0.7400 0.3352 + 7929TIP3 H278411 3.165 6.990 10.516 -0.1382 1.3941 -0.4439 + 7930TIP3 OH278412 5.204 1.894 13.911 -0.5030 -0.2033 0.2582 + 7930TIP3 H178413 5.117 1.921 13.882 -0.0489 1.1942 0.1048 + 7930TIP3 H278414 5.258 1.894 13.832 0.3760 2.1424 0.7648 + 7931TIP3 OH278415 0.295 0.255 10.422 -0.0040 0.1527 -0.3939 + 7931TIP3 H178416 0.365 0.202 10.458 0.2853 0.7674 -0.0243 + 7931TIP3 H278417 0.227 0.255 10.490 -1.0706 -1.7522 -1.3966 + 7932TIP3 OH278418 4.756 6.602 12.130 0.1349 -0.7081 0.2077 + 7932TIP3 H178419 4.678 6.546 12.129 -1.2591 1.1120 0.3105 + 7932TIP3 H278420 4.801 6.578 12.211 0.2157 -2.4216 -0.2930 + 7933TIP3 OH278421 0.043 0.885 7.957 0.2080 -1.0126 0.4674 + 7933TIP3 H178422 0.017 0.820 7.891 -0.3783 -0.2795 -0.0497 + 7933TIP3 H278423 -0.035 0.896 8.011 -0.5767 1.0765 -0.9813 + 7934TIP3 OH278424 3.562 4.072 8.900 -0.2598 -0.6377 -0.2973 + 7934TIP3 H178425 3.529 4.157 8.930 -0.7131 0.1132 -2.6472 + 7934TIP3 H278426 3.658 4.081 8.904 -0.2955 -0.6898 1.1040 + 7935TIP3 OH278427 4.300 6.345 12.598 1.0056 -0.0581 -0.0649 + 7935TIP3 H178428 4.321 6.350 12.691 1.4615 -1.0914 -0.0969 + 7935TIP3 H278429 4.295 6.251 12.580 -0.8691 0.1192 -0.6912 + 7936TIP3 OH278430 1.880 7.489 9.710 -0.3883 0.1886 -0.2554 + 7936TIP3 H178431 1.862 7.581 9.695 -1.6859 -0.1168 -0.6595 + 7936TIP3 H278432 1.961 7.489 9.763 -0.4611 1.5432 -0.1064 + 7937TIP3 OH278433 7.441 2.929 10.125 -0.0801 0.2018 0.0299 + 7937TIP3 H178434 7.497 2.862 10.164 0.9904 -0.3172 -2.2295 + 7937TIP3 H278435 7.369 2.880 10.085 -0.3846 0.5856 0.0972 + 7938TIP3 OH278436 0.294 9.445 14.293 0.3922 0.1626 -0.3053 + 7938TIP3 H178437 0.229 9.431 14.362 0.5594 -2.7954 -0.6130 + 7938TIP3 H278438 0.374 9.466 14.340 -0.0600 0.6653 0.2570 + 7939TIP3 OH278439 0.417 4.148 9.921 -0.3110 0.4735 -0.3088 + 7939TIP3 H178440 0.462 4.113 9.998 -1.3561 -1.7759 -0.6349 + 7939TIP3 H278441 0.486 4.156 9.855 -0.1180 -1.9397 -0.4883 + 7940TIP3 OH278442 7.452 6.659 11.987 -0.3817 -0.4368 -0.6720 + 7940TIP3 H178443 7.458 6.736 12.044 -0.2439 -1.0760 0.1954 + 7940TIP3 H278444 7.534 6.613 12.001 -1.5833 -2.2229 1.0103 + 7941TIP3 OH278445 0.382 0.731 10.447 -0.1730 -0.1074 -0.1273 + 7941TIP3 H178446 0.385 0.809 10.390 -3.6212 -1.8545 -3.1388 + 7941TIP3 H278447 0.400 0.765 10.534 0.1686 3.7826 -1.4945 + 7942TIP3 OH278448 5.968 4.079 10.976 -0.0121 0.2658 -0.6931 + 7942TIP3 H178449 6.061 4.056 10.976 -0.1687 -0.4364 -1.6762 + 7942TIP3 H278450 5.963 4.160 10.925 0.3070 1.5480 1.2081 + 7943TIP3 OH278451 4.256 3.380 9.482 0.3353 -0.0171 0.1557 + 7943TIP3 H178452 4.326 3.403 9.420 -0.6474 0.1906 -0.9167 + 7943TIP3 H278453 4.222 3.297 9.449 -1.0362 0.7134 -0.3612 + 7944TIP3 OH278454 3.617 11.146 14.623 -0.0885 -0.1431 0.6438 + 7944TIP3 H178455 3.619 11.077 14.689 0.7484 -1.0833 -0.3370 + 7944TIP3 H278456 3.702 11.189 14.631 -0.0450 -0.1607 0.2826 + 7945TIP3 OH278457 9.370 0.827 14.352 -0.4956 -0.0517 0.1214 + 7945TIP3 H178458 9.455 0.862 14.324 -0.9312 0.7561 -0.2366 + 7945TIP3 H278459 9.352 0.870 14.435 -0.9740 0.5030 -0.2563 + 7946TIP3 OH278460 3.765 5.522 14.725 0.1026 -0.1027 0.0865 + 7946TIP3 H178461 3.821 5.598 14.710 0.3746 -0.3778 -0.3252 + 7946TIP3 H278462 3.823 5.456 14.762 -0.1323 -0.1099 0.4378 + 7947TIP3 OH278463 2.825 10.347 14.158 -0.0971 0.4141 0.3252 + 7947TIP3 H178464 2.748 10.402 14.170 -1.5574 -1.7479 1.3857 + 7947TIP3 H278465 2.809 10.300 14.077 -1.1218 -1.8119 1.7368 + 7948TIP3 OH278466 5.494 5.249 13.314 -0.7373 -0.2710 -0.2071 + 7948TIP3 H178467 5.541 5.222 13.393 -1.1204 -0.6034 -0.0891 + 7948TIP3 H278468 5.448 5.329 13.339 -0.9125 -0.4138 -0.0746 + 7949TIP3 OH278469 4.511 7.926 14.762 -0.3458 0.2227 -0.1057 + 7949TIP3 H178470 4.583 7.877 14.722 -0.2567 -0.7871 1.2273 + 7949TIP3 H278471 4.552 8.003 14.800 -0.3186 0.7959 -1.2600 + 7950TIP3 OH278472 5.175 7.855 8.738 0.0061 -0.5900 -0.2330 + 7950TIP3 H178473 5.118 7.923 8.702 -0.4626 -0.3973 0.8401 + 7950TIP3 H278474 5.152 7.850 8.830 0.2585 -1.9869 -0.2128 + 7951TIP3 OH278475 1.738 7.131 8.680 0.3411 -0.1245 0.0038 + 7951TIP3 H178476 1.731 7.212 8.731 0.5675 -0.9489 1.4268 + 7951TIP3 H278477 1.828 7.100 8.697 -0.1574 -1.3362 0.5742 + 7952TIP3 OH278478 4.677 6.003 14.205 0.2774 -0.0365 -0.2774 + 7952TIP3 H178479 4.611 5.948 14.164 -0.2472 -0.3128 0.9120 + 7952TIP3 H278480 4.629 6.081 14.235 0.5884 0.0185 0.0885 + 7953TIP3 OH278481 3.685 2.160 9.535 0.4607 -0.2795 -0.5785 + 7953TIP3 H178482 3.655 2.248 9.556 -1.6944 -0.5502 -2.1774 + 7953TIP3 H278483 3.737 2.170 9.456 -0.7260 -0.5333 -1.4140 + 7954TIP3 OH278484 11.459 11.439 13.918 -0.1999 0.0448 0.1827 + 7954TIP3 H178485 11.552 11.452 13.938 0.1165 -0.0246 -1.2009 + 7954TIP3 H278486 11.428 11.378 13.986 0.7862 -0.0463 0.5601 + 7955TIP3 OH278487 5.207 11.098 13.034 0.3438 0.2245 -0.0203 + 7955TIP3 H178488 5.266 11.173 13.018 0.3665 0.3134 0.4601 + 7955TIP3 H278489 5.246 11.053 13.109 -0.3738 0.4703 0.5138 + 7956TIP3 OH278490 0.335 1.504 9.213 -0.4144 0.0871 0.5825 + 7956TIP3 H178491 0.346 1.565 9.140 2.4425 0.4113 1.1686 + 7956TIP3 H278492 0.263 1.542 9.264 0.3422 2.2166 0.1875 + 7957TIP3 OH278493 0.043 6.661 11.384 -0.2450 0.5634 0.5388 + 7957TIP3 H178494 0.094 6.732 11.344 1.1625 -0.6667 0.0705 + 7957TIP3 H278495 0.026 6.600 11.312 -4.2353 1.8290 0.1692 + 7958TIP3 OH278496 5.440 0.587 13.433 0.2990 -0.0131 0.0988 + 7958TIP3 H178497 5.477 0.673 13.451 -0.8958 0.5614 -0.1125 + 7958TIP3 H278498 5.358 0.585 13.481 0.7534 -1.4257 0.9003 + 7959TIP3 OH278499 10.613 1.508 7.815 0.2022 0.0415 0.6588 + 7959TIP3 H178500 10.596 1.574 7.749 0.4422 0.6379 1.1856 + 7959TIP3 H278501 10.705 1.484 7.803 0.0845 -0.2793 0.3960 + 7960TIP3 OH278502 2.258 3.325 10.398 -0.1925 0.1198 0.2213 + 7960TIP3 H178503 2.201 3.288 10.465 -1.1193 1.3615 0.1669 + 7960TIP3 H278504 2.334 3.357 10.447 -0.8899 1.0758 0.7365 + 7961TIP3 OH278505 10.601 1.942 12.227 0.0633 0.3012 -0.4490 + 7961TIP3 H178506 10.616 1.912 12.137 2.1629 -0.2526 0.0433 + 7961TIP3 H278507 10.623 2.035 12.224 -1.7151 0.7410 -0.8912 + 7962TIP3 OH278508 3.400 5.375 12.221 -0.0265 -0.0220 -0.5454 + 7962TIP3 H178509 3.386 5.425 12.301 -0.1762 1.0514 -1.2185 + 7962TIP3 H278510 3.352 5.293 12.234 0.7316 -0.2802 0.8309 + 7963TIP3 OH278511 2.320 8.003 10.962 -0.6473 -0.2083 0.2186 + 7963TIP3 H178512 2.235 8.039 10.986 -0.7709 -2.5165 3.9545 + 7963TIP3 H278513 2.309 7.908 10.968 1.8427 -0.6123 -0.5504 + 7964TIP3 OH278514 5.018 0.897 11.231 -0.0341 -0.0626 0.0721 + 7964TIP3 H178515 5.093 0.922 11.176 -1.4770 1.0072 -1.5004 + 7964TIP3 H278516 4.996 0.976 11.280 0.4476 -0.6569 1.2923 + 7965TIP3 OH278517 1.900 5.414 10.473 0.4547 0.4838 0.2782 + 7965TIP3 H178518 1.955 5.372 10.540 -0.1899 0.3210 0.7127 + 7965TIP3 H278519 1.844 5.474 10.521 -0.4369 -0.0766 -0.0330 + 7966TIP3 OH278520 6.540 4.242 13.408 0.4285 -0.9628 -0.3995 + 7966TIP3 H178521 6.538 4.201 13.494 0.4257 -0.6869 -0.2660 + 7966TIP3 H278522 6.487 4.185 13.352 -0.1727 -0.7617 -0.0440 + 7967TIP3 OH278523 3.913 1.249 8.196 0.1698 -0.4518 0.0920 + 7967TIP3 H178524 3.872 1.167 8.167 0.9281 -0.7475 -0.1773 + 7967TIP3 H278525 3.921 1.239 8.291 -0.0739 -0.5298 0.1066 + 7968TIP3 OH278526 4.494 10.719 7.042 0.5960 0.2892 -0.2050 + 7968TIP3 H178527 4.510 10.813 7.054 -0.9730 0.5300 0.1607 + 7968TIP3 H278528 4.458 10.690 7.125 1.9056 -0.8646 0.0057 + 7969TIP3 OH278529 9.420 6.332 13.644 0.1838 0.0947 0.3918 + 7969TIP3 H178530 9.507 6.365 13.666 0.2019 0.4566 -0.2075 + 7969TIP3 H278531 9.375 6.406 13.603 -1.3559 0.7605 3.0507 + 7970TIP3 OH278532 6.529 3.751 12.582 -0.2171 0.1496 -0.0273 + 7970TIP3 H178533 6.554 3.812 12.512 -0.0196 1.4706 1.1497 + 7970TIP3 H278534 6.434 3.746 12.576 -0.3232 1.3472 0.4649 + 7971TIP3 OH278535 7.976 10.177 12.633 0.1086 0.2786 0.0520 + 7971TIP3 H178536 8.023 10.228 12.567 -0.4488 -0.0178 -0.5908 + 7971TIP3 H278537 7.884 10.202 12.621 -0.3864 -2.0007 -1.3305 + 7972TIP3 OH278538 8.602 9.860 8.514 0.2125 0.5367 -0.4587 + 7972TIP3 H178539 8.518 9.816 8.508 0.6810 -0.3205 -0.8122 + 7972TIP3 H278540 8.667 9.795 8.487 0.9369 1.3770 -0.8252 + 7973TIP3 OH278541 1.524 3.660 12.387 0.1065 -0.1147 -0.2991 + 7973TIP3 H178542 1.536 3.574 12.428 -0.8870 -0.3032 -0.3766 + 7973TIP3 H278543 1.613 3.691 12.370 0.4956 -0.7952 0.4158 + 7974TIP3 OH278544 5.730 9.942 7.773 -0.4943 -0.1990 -0.4970 + 7974TIP3 H178545 5.801 9.888 7.807 -0.3682 0.8932 1.0830 + 7974TIP3 H278546 5.771 10.003 7.712 0.0325 0.7040 0.7239 + 7975TIP3 OH278547 11.121 7.095 8.083 0.5482 -0.2539 0.1717 + 7975TIP3 H178548 11.170 7.112 8.002 1.2438 -0.0110 0.6297 + 7975TIP3 H278549 11.037 7.060 8.053 0.7753 -0.1283 -0.6569 + 7976TIP3 OH278550 1.859 7.478 8.786 -0.6780 -0.1758 -0.5509 + 7976TIP3 H178551 1.812 7.530 8.719 -2.0912 -0.4650 0.1758 + 7976TIP3 H278552 1.902 7.408 8.736 0.2404 0.9515 -1.4055 + 7977TIP3 OH278553 1.644 11.509 7.399 -0.0381 -0.2867 0.1880 + 7977TIP3 H178554 1.629 11.444 7.330 0.8924 -0.8143 0.4576 + 7977TIP3 H278555 1.645 11.593 7.353 -0.3007 -0.5487 -0.3103 + 7978TIP3 OH278556 11.574 7.260 13.373 0.2014 0.2050 0.6679 + 7978TIP3 H178557 11.533 7.341 13.403 0.0910 -0.4174 2.2831 + 7978TIP3 H278558 11.502 7.210 13.333 0.2705 0.8866 -0.3291 + 7979TIP3 OH278559 8.827 5.283 10.446 0.1412 -0.0346 -0.1163 + 7979TIP3 H178560 8.877 5.205 10.420 -1.1612 -0.6168 -0.9949 + 7979TIP3 H278561 8.892 5.342 10.484 0.9363 -2.2168 2.1976 + 7980TIP3 OH278562 5.671 10.812 8.055 0.0401 -0.0703 0.2490 + 7980TIP3 H178563 5.617 10.891 8.054 1.1457 0.7462 -1.4438 + 7980TIP3 H278564 5.728 10.823 8.131 -0.8313 0.0205 0.8969 + 7981TIP3 OH278565 0.963 4.077 7.988 0.0891 -0.3847 -0.8171 + 7981TIP3 H178566 0.921 4.157 8.021 -0.4393 -0.9123 -0.1767 + 7981TIP3 H278567 0.940 4.073 7.896 -0.5090 -0.1790 -0.6811 + 7982TIP3 OH278568 3.403 1.858 10.362 -0.0393 0.0486 -0.1595 + 7982TIP3 H178569 3.387 1.771 10.325 2.2837 -0.2484 -0.6388 + 7982TIP3 H278570 3.370 1.919 10.296 1.0701 -0.4899 -1.2399 + 7983TIP3 OH278571 11.107 7.958 9.494 0.4284 -0.3932 -0.3688 + 7983TIP3 H178572 11.071 8.043 9.467 0.2672 -0.3112 0.1030 + 7983TIP3 H278573 11.162 7.978 9.569 0.4934 -0.6944 -0.3350 + 7984TIP3 OH278574 10.713 7.344 8.836 0.1385 0.5120 -0.4693 + 7984TIP3 H178575 10.694 7.397 8.913 -2.3875 -1.4967 0.4342 + 7984TIP3 H278576 10.779 7.281 8.865 -2.7978 -2.1139 1.1679 + 7985TIP3 OH278577 10.153 10.218 11.077 -0.0162 -0.2012 0.2545 + 7985TIP3 H178578 10.072 10.266 11.058 1.5353 2.0993 -1.0997 + 7985TIP3 H278579 10.137 10.176 11.161 -2.8138 -0.3523 -0.2437 + 7986TIP3 OH278580 10.185 10.892 14.128 -0.0917 -0.0619 -0.3601 + 7986TIP3 H178581 10.177 10.929 14.216 -2.5570 2.2001 -1.4024 + 7986TIP3 H278582 10.276 10.864 14.122 -0.0555 -1.3451 3.2396 + 7987TIP3 OH278583 3.061 5.473 12.423 -0.2644 -0.4128 0.2577 + 7987TIP3 H178584 3.058 5.383 12.455 -3.2428 -1.7256 -3.0319 + 7987TIP3 H278585 2.970 5.502 12.424 0.1528 1.2831 -1.8303 + 7988TIP3 OH278586 3.933 3.151 13.259 -0.2456 -0.0213 0.6470 + 7988TIP3 H178587 3.879 3.187 13.189 -1.6435 -0.9361 1.2166 + 7988TIP3 H278588 3.882 3.164 13.339 -1.4228 -4.0330 0.8139 + 7989TIP3 OH278589 4.502 9.954 12.756 0.3718 0.1249 -0.0390 + 7989TIP3 H178590 4.591 9.977 12.781 -0.6036 1.9950 1.9780 + 7989TIP3 H278591 4.479 9.881 12.813 0.4327 -0.0026 -0.1778 + 7990TIP3 OH278592 4.759 8.323 12.113 0.1812 -0.5061 -0.0198 + 7990TIP3 H178593 4.717 8.409 12.125 -0.2528 -0.4547 -1.7069 + 7990TIP3 H278594 4.790 8.324 12.023 0.9156 -1.8238 0.1993 + 7991TIP3 OH278595 8.526 6.593 8.287 0.0819 0.3569 -0.4244 + 7991TIP3 H178596 8.612 6.613 8.250 -0.0820 2.6770 0.3083 + 7991TIP3 H278597 8.468 6.660 8.250 -1.4159 -1.0698 -0.7923 + 7992TIP3 OH278598 4.108 4.052 13.333 -0.1247 -0.0242 0.2162 + 7992TIP3 H178599 4.166 4.020 13.264 -1.4290 0.6859 -1.2910 + 7992TIP3 H278600 4.057 4.122 13.291 0.6005 2.0612 2.5526 + 7993TIP3 OH278601 9.734 1.272 12.615 -0.1438 -0.2542 -0.6954 + 7993TIP3 H178602 9.664 1.311 12.564 1.0205 1.8494 -0.7887 + 7993TIP3 H278603 9.814 1.313 12.583 0.7336 0.5331 2.1817 + 7994TIP3 OH278604 6.054 8.173 9.878 -0.1294 -0.7208 0.3909 + 7994TIP3 H178605 5.992 8.232 9.921 0.0909 -0.0879 -0.1369 + 7994TIP3 H278606 6.134 8.179 9.931 -0.1556 -0.6582 0.4235 + 7995TIP3 OH278607 3.482 3.417 9.501 0.1804 0.1316 0.1891 + 7995TIP3 H178608 3.498 3.509 9.521 0.3648 0.1310 0.0387 + 7995TIP3 H278609 3.478 3.374 9.587 -0.5655 0.3867 0.2918 + 7996TIP3 OH278610 4.297 5.878 14.431 -0.0443 -0.1953 -0.2049 + 7996TIP3 H178611 4.240 5.874 14.353 0.6150 1.0163 -0.7746 + 7996TIP3 H278612 4.282 5.965 14.467 -0.4523 -0.8009 1.1381 + 7997TIP3 OH278613 8.597 1.790 10.740 -0.1988 -0.0319 -0.3968 + 7997TIP3 H178614 8.614 1.833 10.656 0.8417 0.7976 0.2252 + 7997TIP3 H278615 8.543 1.852 10.789 -0.1260 -0.1678 -0.1415 + 7998TIP3 OH278616 11.320 5.539 9.659 0.1095 0.5467 0.3817 + 7998TIP3 H178617 11.306 5.586 9.741 0.8521 0.3569 0.6314 + 7998TIP3 H278618 11.385 5.592 9.612 0.2007 0.3013 0.2256 + 7999TIP3 OH278619 7.345 3.209 12.024 0.1696 0.0101 0.6203 + 7999TIP3 H178620 7.385 3.283 12.069 -1.0545 0.8403 0.4057 + 7999TIP3 H278621 7.266 3.190 12.074 0.9161 -1.7496 1.1780 + 8000TIP3 OH278622 3.756 4.719 13.719 0.3042 -0.1467 0.3492 + 8000TIP3 H178623 3.732 4.812 13.713 -1.8769 -0.7259 -1.2779 + 8000TIP3 H278624 3.702 4.676 13.652 2.7994 -2.3236 -0.4354 + 8001TIP3 OH278625 11.214 0.260 11.853 0.6240 -0.1801 0.0252 + 8001TIP3 H178626 11.151 0.194 11.823 -1.1361 1.2856 0.2809 + 8001TIP3 H278627 11.299 0.228 11.823 -0.6003 -0.5125 -3.5221 + 8002TIP3 OH278628 3.532 3.580 11.533 0.0054 0.1634 0.2453 + 8002TIP3 H178629 3.579 3.529 11.467 -1.8651 0.4155 -1.3920 + 8002TIP3 H278630 3.441 3.578 11.504 -0.2866 3.8505 0.4450 + 8003TIP3 OH278631 7.987 4.002 9.192 -0.0267 0.0671 -0.1953 + 8003TIP3 H178632 7.973 4.096 9.186 1.1182 0.4725 2.3041 + 8003TIP3 H278633 7.905 3.968 9.229 0.2270 0.3596 0.6517 + 8004TIP3 OH278634 3.963 1.570 13.179 0.0739 0.3469 -0.2314 + 8004TIP3 H178635 4.057 1.588 13.192 -0.0377 0.9569 -0.2589 + 8004TIP3 H278636 3.949 1.584 13.086 -0.2394 1.2022 -0.0658 + 8005TIP3 OH278637 4.749 1.696 10.613 0.4783 0.1599 -0.3238 + 8005TIP3 H178638 4.681 1.644 10.656 1.1538 -2.0992 -1.8364 + 8005TIP3 H278639 4.745 1.781 10.657 -2.3105 -0.3609 0.6120 + 8006TIP3 OH278640 1.060 3.432 12.759 -0.1592 0.0364 0.7452 + 8006TIP3 H178641 1.081 3.480 12.839 0.3112 2.9125 -0.9366 + 8006TIP3 H278642 1.125 3.362 12.754 -1.8579 -2.0188 4.1355 + 8007TIP3 OH278643 2.551 11.541 8.314 -0.2121 0.4615 0.0374 + 8007TIP3 H178644 2.619 11.502 8.368 0.6569 -0.7087 -1.8154 + 8007TIP3 H278645 2.584 11.629 8.295 -0.5894 0.9348 1.4587 + 8008TIP3 OH278646 5.399 0.559 9.036 0.3865 0.5481 0.7263 + 8008TIP3 H178647 5.466 0.595 8.976 0.4828 1.2081 1.2190 + 8008TIP3 H278648 5.360 0.636 9.076 -0.6216 0.1626 0.5140 + 8009TIP3 OH278649 11.233 8.358 13.394 -0.3520 -0.2726 0.2328 + 8009TIP3 H178650 11.242 8.329 13.303 1.0563 -0.2446 0.3409 + 8009TIP3 H278651 11.203 8.449 13.387 0.9654 0.1583 -0.2652 + 8010TIP3 OH278652 3.424 11.032 7.681 -0.6539 0.1377 0.1000 + 8010TIP3 H178653 3.467 11.076 7.607 0.3460 0.9155 1.1147 + 8010TIP3 H278654 3.458 10.943 7.679 0.3638 0.5075 0.3644 + 8011TIP3 OH278655 7.824 9.457 9.297 0.3266 -0.0376 -0.2246 + 8011TIP3 H178656 7.875 9.429 9.372 -1.8141 0.2214 1.4083 + 8011TIP3 H278657 7.889 9.489 9.234 2.2085 -0.8359 1.2335 + 8012TIP3 OH278658 6.599 8.104 12.886 -0.2187 0.2639 -0.4847 + 8012TIP3 H178659 6.511 8.135 12.866 -0.4652 -1.0184 -1.5154 + 8012TIP3 H278660 6.637 8.083 12.801 1.2039 1.0481 -0.0784 + 8013TIP3 OH278661 5.399 6.149 7.849 -0.7089 -0.1168 -0.0407 + 8013TIP3 H178662 5.349 6.186 7.922 0.8523 -0.8384 1.4767 + 8013TIP3 H278663 5.485 6.190 7.856 0.0133 -1.5164 -0.3725 + 8014TIP3 OH278664 7.735 9.791 14.564 0.2218 -0.1897 0.7003 + 8014TIP3 H178665 7.756 9.850 14.637 0.9752 1.6651 -0.9395 + 8014TIP3 H278666 7.734 9.847 14.487 -2.5640 -1.7146 -0.5196 + 8015TIP3 OH278667 5.282 10.072 7.096 0.1158 0.0835 0.2403 + 8015TIP3 H178668 5.262 9.995 7.042 -2.8589 0.0929 1.1500 + 8015TIP3 H278669 5.324 10.133 7.035 0.0735 -1.2050 -1.1651 + 8016TIP3 OH278670 11.135 8.043 10.605 -0.3167 0.4871 -0.2234 + 8016TIP3 H178671 11.158 7.962 10.650 -2.4044 -0.3739 -0.5817 + 8016TIP3 H278672 11.101 8.014 10.520 -1.6724 1.6726 -0.1203 + 8017TIP3 OH278673 1.440 2.760 9.078 -0.3001 0.2217 -0.4128 + 8017TIP3 H178674 1.505 2.831 9.078 1.3332 -1.1468 -2.8796 + 8017TIP3 H278675 1.356 2.805 9.076 0.6516 2.0878 -0.6880 + 8018TIP3 OH278676 3.854 4.817 9.449 0.3254 1.0141 0.0761 + 8018TIP3 H178677 3.899 4.751 9.502 1.8407 1.6687 -0.3236 + 8018TIP3 H278678 3.787 4.769 9.401 -1.0063 0.3811 2.4539 + 8019TIP3 OH278679 6.538 9.205 9.460 0.2758 0.3947 0.0156 + 8019TIP3 H178680 6.494 9.177 9.540 -0.4822 0.9296 -0.2011 + 8019TIP3 H278681 6.501 9.148 9.392 1.1211 -0.2485 0.0732 + 8020TIP3 OH278682 2.951 7.440 7.418 -0.2269 0.2532 0.0479 + 8020TIP3 H178683 2.900 7.415 7.495 1.6090 -0.2477 1.1629 + 8020TIP3 H278684 2.904 7.514 7.381 -1.1018 0.5766 1.7323 + 8021TIP3 OH278685 0.874 10.563 8.253 0.2934 0.7171 -0.6916 + 8021TIP3 H178686 0.945 10.618 8.285 -0.6514 1.5121 0.1071 + 8021TIP3 H278687 0.796 10.618 8.258 0.0677 1.0638 -4.7218 + 8022TIP3 OH278688 7.416 10.883 9.104 0.2470 -0.2191 0.3574 + 8022TIP3 H178689 7.500 10.844 9.078 0.0459 -0.7921 0.5697 + 8022TIP3 H278690 7.439 10.941 9.177 0.3717 -0.8191 0.7992 + 8023TIP3 OH278691 3.547 7.969 8.762 -0.4899 0.3748 0.2213 + 8023TIP3 H178692 3.495 8.041 8.727 -1.5375 0.0328 1.0056 + 8023TIP3 H278693 3.496 7.936 8.836 0.0909 -0.9863 0.0610 + 8024TIP3 OH278694 7.612 5.631 14.195 -0.2958 0.0622 0.0179 + 8024TIP3 H178695 7.614 5.543 14.234 -1.2189 -0.3358 -0.7809 + 8024TIP3 H278696 7.695 5.670 14.220 1.0618 -1.7887 -1.3165 + 8025TIP3 OH278697 1.311 1.548 8.055 -0.1621 0.2984 -0.4596 + 8025TIP3 H178698 1.226 1.590 8.067 -0.4575 0.0725 -1.6986 + 8025TIP3 H278699 1.340 1.528 8.144 -1.4791 0.2233 -0.0270 + 8026TIP3 OH278700 6.328 8.730 10.721 -0.3627 0.2181 -0.2696 + 8026TIP3 H178701 6.408 8.704 10.767 0.1303 2.6746 0.3884 + 8026TIP3 H278702 6.335 8.687 10.636 1.9347 0.7626 -0.4193 + 8027TIP3 OH278703 7.463 3.190 10.024 0.1273 -0.0573 0.4529 + 8027TIP3 H178704 7.535 3.223 10.077 -0.0513 -0.5091 0.9830 + 8027TIP3 H278705 7.462 3.096 10.040 -0.5339 -0.0665 0.3918 + 8028TIP3 OH278706 11.391 9.985 7.984 0.2048 -0.2105 -0.6519 + 8028TIP3 H178707 11.396 9.926 7.908 -1.2453 -1.0152 -0.1638 + 8028TIP3 H278708 11.425 10.068 7.951 0.2663 -0.7287 -1.9878 + 8029TIP3 OH278709 6.479 4.143 10.799 0.0922 0.2250 0.4315 + 8029TIP3 H178710 6.423 4.221 10.803 0.7500 0.6832 0.7841 + 8029TIP3 H278711 6.557 4.167 10.847 1.6501 0.4365 -2.0281 + 8030TIP3 OH278712 1.536 10.963 9.957 0.3040 0.0008 0.0262 + 8030TIP3 H178713 1.491 10.984 10.039 0.5877 -1.0550 0.4738 + 8030TIP3 H278714 1.629 10.970 9.977 0.4067 -1.4005 0.1466 + 8031TIP3 OH278715 3.342 6.509 13.959 -0.2662 0.1270 -0.7995 + 8031TIP3 H178716 3.329 6.513 13.864 -0.6416 1.3526 -0.7235 + 8031TIP3 H278717 3.410 6.443 13.972 -1.0741 -0.9419 -1.8157 + 8032TIP3 OH278718 8.312 10.623 10.089 0.2257 0.6953 -0.0114 + 8032TIP3 H178719 8.393 10.660 10.125 0.5864 -0.8591 0.8430 + 8032TIP3 H278720 8.245 10.687 10.112 1.0866 1.6486 -0.0797 + 8033TIP3 OH278721 8.344 6.093 12.327 -0.0395 0.1069 -0.1145 + 8033TIP3 H178722 8.427 6.136 12.308 0.5598 -0.5061 0.9888 + 8033TIP3 H278723 8.277 6.158 12.305 0.8264 1.6324 1.4749 + 8034TIP3 OH278724 10.492 7.332 10.635 0.5877 -0.4670 -0.4370 + 8034TIP3 H178725 10.450 7.246 10.640 0.7995 -0.5501 0.0091 + 8034TIP3 H278726 10.519 7.341 10.544 -0.4766 -0.3683 -0.7532 + 8035TIP3 OH278727 5.844 3.949 11.281 0.0314 0.5585 0.1849 + 8035TIP3 H178728 5.769 3.961 11.222 -0.2362 0.7815 0.5606 + 8035TIP3 H278729 5.868 3.857 11.271 -0.0819 0.5716 -0.1923 + 8036TIP3 OH278730 2.503 0.909 7.412 0.3199 -0.2591 -0.2142 + 8036TIP3 H178731 2.576 0.876 7.465 -0.0485 -0.8025 -0.0428 + 8036TIP3 H278732 2.434 0.929 7.475 -0.3226 -1.4309 -0.5216 + 8037TIP3 OH278733 5.443 9.907 7.753 0.2554 0.0302 -0.0250 + 8037TIP3 H178734 5.434 9.817 7.784 -1.0689 0.5504 1.2132 + 8037TIP3 H278735 5.535 9.928 7.766 0.7447 -1.3571 -1.0001 + 8038TIP3 OH278736 8.270 1.746 14.268 -0.6361 0.5180 0.2007 + 8038TIP3 H178737 8.206 1.734 14.198 -1.6141 0.5807 1.0577 + 8038TIP3 H278738 8.219 1.744 14.349 0.1161 2.7704 0.8229 + 8039TIP3 OH278739 9.456 4.571 8.328 0.3257 0.1778 -0.4125 + 8039TIP3 H178740 9.466 4.558 8.234 -0.1727 0.4604 -0.5078 + 8039TIP3 H278741 9.415 4.657 8.337 2.1555 1.0616 0.1548 + 8040TIP3 OH278742 5.891 2.429 11.245 0.0028 -0.1930 -0.2734 + 8040TIP3 H178743 5.883 2.347 11.195 -1.2265 -0.5260 0.4374 + 8040TIP3 H278744 5.979 2.425 11.282 -0.0258 -1.1918 -0.2800 + 8041TIP3 OH278745 6.387 9.765 8.170 -0.2975 -0.0459 -0.3694 + 8041TIP3 H178746 6.373 9.800 8.258 -1.7783 -0.5640 -0.3691 + 8041TIP3 H278747 6.475 9.793 8.146 0.3223 -0.3168 1.4768 + 8042TIP3 OH278748 6.331 10.244 12.050 0.4367 0.3141 -0.5256 + 8042TIP3 H178749 6.417 10.211 12.074 -1.2625 -1.9212 3.4893 + 8042TIP3 H278750 6.312 10.312 12.116 -0.6965 1.1597 -1.6741 + 8043TIP3 OH278751 1.924 2.064 14.319 0.1037 0.0142 0.1273 + 8043TIP3 H178752 1.923 2.132 14.252 -1.5096 -0.7596 -0.6929 + 8043TIP3 H278753 1.998 2.008 14.295 -1.2290 -1.0025 -1.8594 + 8044TIP3 OH278754 1.592 4.453 9.072 0.6719 0.2803 -0.2463 + 8044TIP3 H178755 1.544 4.405 9.139 1.8226 -0.0030 0.4156 + 8044TIP3 H278756 1.535 4.526 9.047 -0.1001 -0.0755 0.4570 + 8045TIP3 OH278757 3.568 9.007 10.035 -0.2451 -0.3744 -0.4791 + 8045TIP3 H178758 3.650 9.051 10.012 0.5445 -2.0979 -1.1530 + 8045TIP3 H278759 3.592 8.945 10.104 -1.3866 0.4105 0.6653 + 8046TIP3 OH278760 6.983 7.208 9.730 0.2286 -0.0430 -0.1769 + 8046TIP3 H178761 6.904 7.233 9.777 0.3800 -1.1732 0.7345 + 8046TIP3 H278762 6.951 7.149 9.661 0.2971 -0.9237 0.5187 + 8047TIP3 OH278763 3.716 8.388 9.244 -0.2722 0.4636 0.0309 + 8047TIP3 H178764 3.650 8.454 9.262 -2.5660 -1.8003 0.6078 + 8047TIP3 H278765 3.681 8.338 9.170 2.2342 0.9054 -1.5699 + 8048TIP3 OH278766 5.085 8.491 14.622 -0.6880 0.6458 0.1347 + 8048TIP3 H178767 5.156 8.459 14.677 0.8510 2.3981 -0.7064 + 8048TIP3 H278768 5.114 8.472 14.532 -1.1509 1.5939 -0.2274 + 8049TIP3 OH278769 8.620 6.181 10.604 0.2482 -0.3146 -0.0028 + 8049TIP3 H178770 8.640 6.247 10.671 -1.0218 1.0851 -0.9546 + 8049TIP3 H278771 8.551 6.128 10.644 0.2580 -0.1646 0.2189 + 8050TIP3 OH278772 9.986 6.656 13.436 0.1870 -0.0883 0.2750 + 8050TIP3 H178773 9.939 6.607 13.369 -0.0519 1.2864 -0.6025 + 8050TIP3 H278774 10.058 6.598 13.462 -1.3164 -1.7891 0.8875 + 8051TIP3 OH278775 9.632 9.512 10.804 -0.6005 0.0948 -0.3087 + 8051TIP3 H178776 9.673 9.574 10.865 -0.4848 -0.5792 0.3178 + 8051TIP3 H278777 9.675 9.528 10.720 0.2149 0.1201 0.1056 + 8052TIP3 OH278778 4.393 5.175 13.028 -0.1481 0.3606 -0.5433 + 8052TIP3 H178779 4.376 5.107 12.963 -1.8112 0.3964 -0.2060 + 8052TIP3 H278780 4.365 5.256 12.985 0.9853 0.7233 -0.6207 + 8053TIP3 OH278781 9.647 9.249 13.038 0.0472 0.2037 0.0222 + 8053TIP3 H178782 9.650 9.158 13.066 0.7303 -0.9810 -3.4662 + 8053TIP3 H278783 9.738 9.278 13.043 -0.2092 0.8389 1.3967 + 8054TIP3 OH278784 7.940 2.254 8.839 0.0554 0.3478 0.7537 + 8054TIP3 H178785 7.896 2.263 8.755 -0.6555 -0.2910 1.0450 + 8054TIP3 H278786 7.946 2.344 8.873 2.1175 0.8965 -0.8156 + 8055TIP3 OH278787 8.274 3.448 13.145 -0.5785 -0.4449 0.0944 + 8055TIP3 H178788 8.256 3.369 13.093 -0.3959 -0.1615 -0.4104 + 8055TIP3 H278789 8.357 3.430 13.189 -0.3299 -0.3821 -0.3405 + 8056TIP3 OH278790 8.792 8.210 10.033 -0.1419 -0.0247 0.0926 + 8056TIP3 H178791 8.767 8.251 9.950 2.4004 1.7002 0.0786 + 8056TIP3 H278792 8.710 8.206 10.084 -1.0117 2.6217 -0.9656 + 8057TIP3 OH278793 4.760 9.809 11.512 -0.5181 -0.4339 -0.0729 + 8057TIP3 H178794 4.784 9.901 11.524 -0.3054 -0.3289 -1.2502 + 8057TIP3 H278795 4.667 9.812 11.492 -0.5613 -0.4947 0.1194 + 8058TIP3 OH278796 7.045 2.033 11.926 -0.3440 -0.4930 -0.2492 + 8058TIP3 H178797 7.053 2.127 11.910 -0.7468 -0.2067 1.1398 + 8058TIP3 H278798 6.951 2.015 11.915 -0.3191 -0.6732 -0.1660 + 8059TIP3 OH278799 9.484 0.430 10.151 0.0182 0.3237 0.6374 + 8059TIP3 H178800 9.498 0.342 10.188 -0.8090 0.1710 0.6126 + 8059TIP3 H278801 9.434 0.415 10.071 0.7805 0.7515 0.0631 + 8060TIP3 OH278802 3.617 6.068 10.587 0.0209 -0.8845 -0.3669 + 8060TIP3 H178803 3.635 6.131 10.517 -2.2237 -0.7453 -0.8998 + 8060TIP3 H278804 3.655 6.108 10.665 0.7082 -0.0210 -1.1205 + 8061TIP3 OH278805 1.813 3.911 9.741 -0.7735 -0.3472 -0.1556 + 8061TIP3 H178806 1.894 3.954 9.712 -0.1135 -1.4748 -0.0311 + 8061TIP3 H278807 1.744 3.952 9.688 -0.0550 0.2315 -0.6663 + 8062TIP3 OH278808 2.186 9.535 11.891 0.6558 0.4234 0.0028 + 8062TIP3 H178809 2.145 9.619 11.909 -1.5582 -0.4737 -0.5948 + 8062TIP3 H278810 2.184 9.527 11.795 0.9074 -0.2722 0.0480 + 8063TIP3 OH278811 3.794 9.920 11.972 -0.3613 0.1710 -0.2780 + 8063TIP3 H178812 3.850 9.850 11.939 0.3988 1.3596 -1.6299 + 8063TIP3 H278813 3.785 9.901 12.066 -0.0026 -1.5837 -0.5634 + 8064TIP3 OH278814 8.517 8.419 10.035 0.5914 -0.3887 -0.1676 + 8064TIP3 H178815 8.543 8.458 10.119 -0.1020 -0.4589 0.0853 + 8064TIP3 H278816 8.444 8.361 10.057 0.3243 -0.3141 -0.8369 + 8065TIP3 OH278817 4.498 11.527 7.600 0.0793 0.2101 0.2830 + 8065TIP3 H178818 4.576 11.581 7.617 -0.4820 0.4247 2.4489 + 8065TIP3 H278819 4.452 11.574 7.530 1.4352 0.5469 -0.4275 + 8066TIP3 OH278820 5.575 8.191 7.864 -0.2168 -0.3158 0.3090 + 8066TIP3 H178821 5.556 8.273 7.818 -2.6020 -1.6610 -1.3486 + 8066TIP3 H278822 5.490 8.164 7.900 1.0469 -0.7828 3.1535 + 8067TIP3 OH278823 7.812 2.463 12.402 -0.1638 -0.1938 -0.0577 + 8067TIP3 H178824 7.734 2.507 12.437 0.8765 0.6898 1.2753 + 8067TIP3 H278825 7.830 2.508 12.320 -0.4636 0.3007 0.1416 + 8068TIP3 OH278826 0.236 9.720 10.588 0.5038 -0.0874 0.4596 + 8068TIP3 H178827 0.148 9.756 10.599 0.4523 -0.4014 1.1002 + 8068TIP3 H278828 0.281 9.785 10.533 -0.4689 -0.5130 -0.8730 + 8069TIP3 OH278829 2.536 1.144 10.850 -0.5577 0.0557 -0.1445 + 8069TIP3 H178830 2.620 1.164 10.810 -1.1812 -0.5749 -1.8560 + 8069TIP3 H278831 2.543 1.052 10.876 -0.8580 -0.1259 -0.6921 + 8070TIP3 OH278832 0.474 11.378 8.063 -0.3142 -0.3422 -0.0447 + 8070TIP3 H178833 0.531 11.358 7.989 0.6936 -0.4045 0.7257 + 8070TIP3 H278834 0.408 11.309 8.062 -0.1120 -0.5328 -0.6800 + 8071TIP3 OH278835 4.539 0.394 7.146 0.1606 0.2144 -0.7444 + 8071TIP3 H178836 4.487 0.335 7.201 1.3739 0.0071 0.2236 + 8071TIP3 H278837 4.580 0.336 7.081 0.2481 0.1837 -0.6622 + 8072TIP3 OH278838 3.625 6.256 13.462 -0.0505 0.6734 0.3699 + 8072TIP3 H178839 3.607 6.326 13.399 -1.2950 -0.7880 -0.9809 + 8072TIP3 H278840 3.715 6.273 13.491 0.9129 0.9613 -2.4447 + 8073TIP3 OH278841 5.331 4.294 8.667 0.3219 0.1217 -0.6029 + 8073TIP3 H178842 5.273 4.225 8.699 -0.9428 0.1372 -2.6665 + 8073TIP3 H278843 5.347 4.349 8.743 -3.3938 0.8000 -0.1220 + 8074TIP3 OH278844 2.545 6.537 8.864 -0.3115 0.1289 0.1401 + 8074TIP3 H178845 2.566 6.549 8.956 -0.6244 2.3018 -0.0186 + 8074TIP3 H278846 2.629 6.519 8.822 -0.1756 -0.8956 0.8232 + 8075TIP3 OH278847 5.330 6.350 7.665 -0.0032 0.6945 0.1980 + 8075TIP3 H178848 5.344 6.300 7.745 1.1002 -0.8256 -0.8865 + 8075TIP3 H278849 5.237 6.341 7.647 -0.3125 1.2741 1.4243 + 8076TIP3 OH278850 6.610 10.888 9.716 0.3763 0.1622 -0.0330 + 8076TIP3 H178851 6.692 10.927 9.685 0.9449 -0.6153 0.4545 + 8076TIP3 H278852 6.638 10.817 9.774 -0.6525 0.3911 0.7708 + 8077TIP3 OH278853 2.563 6.764 15.007 -0.2335 -0.1602 -0.4616 + 8077TIP3 H178854 2.598 6.843 15.047 2.4194 -0.7772 -1.3527 + 8077TIP3 H278855 2.602 6.761 14.920 -0.8418 -2.0642 -0.7251 + 8078TIP3 OH278856 6.483 8.399 10.030 0.6298 -0.1189 -0.2502 + 8078TIP3 H178857 6.515 8.392 10.119 -0.5968 1.4792 0.3672 + 8078TIP3 H278858 6.529 8.475 9.993 -0.5125 0.6452 -0.1781 + 8079TIP3 OH278859 1.775 5.600 13.153 0.2278 0.4954 0.2135 + 8079TIP3 H178860 1.809 5.686 13.180 -0.9500 0.2884 2.6706 + 8079TIP3 H278861 1.681 5.606 13.170 0.0697 -1.1486 0.0405 + 8080TIP3 OH278862 4.144 6.301 7.880 -0.2488 -0.3295 -0.4500 + 8080TIP3 H178863 4.148 6.344 7.795 -0.8222 -1.3843 -1.0401 + 8080TIP3 H278864 4.111 6.213 7.860 -0.1350 -0.6779 0.8322 + 8081TIP3 OH278865 5.471 3.328 11.125 -0.5771 0.0087 -0.2252 + 8081TIP3 H178866 5.565 3.322 11.109 -0.8100 -0.1678 -1.6085 + 8081TIP3 H278867 5.430 3.312 11.040 -1.8358 1.0929 0.1338 + 8082TIP3 OH278868 6.375 6.497 13.023 0.2200 0.5890 0.5834 + 8082TIP3 H178869 6.316 6.560 12.981 1.4155 0.2629 -1.7960 + 8082TIP3 H278870 6.450 6.550 13.051 1.1329 0.3533 -1.2342 + 8083TIP3 OH278871 9.104 3.944 11.082 0.6841 0.2382 0.4150 + 8083TIP3 H178872 9.052 3.992 11.018 2.5431 1.3959 -0.3314 + 8083TIP3 H278873 9.147 4.012 11.133 -0.5031 -0.6690 2.7472 + 8084TIP3 OH278874 7.177 2.579 11.447 -0.0098 0.3275 0.3742 + 8084TIP3 H178875 7.231 2.549 11.374 1.3439 0.7324 1.1699 + 8084TIP3 H278876 7.184 2.674 11.445 -1.2242 0.4232 0.1156 + 8085TIP3 OH278877 7.973 2.455 14.601 -0.0795 -0.7778 0.3910 + 8085TIP3 H178878 7.983 2.544 14.568 -1.7118 -0.6796 0.1196 + 8085TIP3 H278879 8.048 2.443 14.661 -0.3529 1.0911 1.1519 + 8086TIP3 OH278880 7.756 4.010 12.472 0.3516 0.6340 0.2237 + 8086TIP3 H178881 7.780 3.946 12.404 0.9750 1.3909 -0.2805 + 8086TIP3 H278882 7.694 3.963 12.528 -1.0582 0.3148 -1.4970 + 8087TIP3 OH278883 11.548 10.428 12.074 -0.5349 0.3237 -0.7448 + 8087TIP3 H178884 11.614 10.497 12.072 -0.4404 0.5149 2.8287 + 8087TIP3 H278885 11.572 10.370 12.002 2.2849 1.4966 -0.8741 + 8088TIP3 OH278886 9.464 10.129 13.814 0.3388 0.8868 0.5030 + 8088TIP3 H178887 9.383 10.093 13.850 0.8739 0.3435 1.2116 + 8088TIP3 H278888 9.517 10.052 13.793 0.5809 1.2300 -0.1949 + 8089TIP3 OH278889 0.448 3.056 10.256 -0.0047 0.5209 -0.2428 + 8089TIP3 H178890 0.467 3.083 10.345 0.8211 -2.6224 0.6764 + 8089TIP3 H278891 0.374 2.996 10.265 0.2375 -0.0204 -1.6081 + 8090TIP3 OH278892 8.019 10.623 8.303 -0.1934 -0.1850 -0.2704 + 8090TIP3 H178893 7.970 10.671 8.370 0.4574 0.0943 0.0128 + 8090TIP3 H278894 7.966 10.546 8.285 0.4452 -1.2079 1.8616 + 8091TIP3 OH278895 7.652 0.085 9.617 -0.9632 0.1195 -0.3165 + 8091TIP3 H178896 7.680 0.163 9.569 0.9548 -1.0385 -1.1963 + 8091TIP3 H278897 7.719 0.071 9.683 -2.0372 -0.0085 0.7850 + 8092TIP3 OH278898 6.359 10.352 8.401 0.2396 0.2396 -0.1383 + 8092TIP3 H178899 6.264 10.339 8.404 0.4157 -1.5053 -0.8440 + 8092TIP3 H278900 6.376 10.416 8.469 -1.3720 0.0666 0.4810 + 8093TIP3 OH278901 0.409 1.105 10.392 0.1993 -0.3587 -0.1585 + 8093TIP3 H178902 0.332 1.058 10.424 -0.1842 0.0539 -0.4711 + 8093TIP3 H278903 0.483 1.053 10.424 -0.1898 -0.4595 0.6187 + 8094TIP3 OH278904 10.842 10.400 7.927 0.6070 0.3287 -0.0392 + 8094TIP3 H178905 10.918 10.416 7.872 1.3593 -1.5399 0.3595 + 8094TIP3 H278906 10.858 10.453 8.005 1.7732 -0.3867 0.2406 + 8095TIP3 OH278907 1.162 4.466 7.440 -0.1248 0.2076 0.4118 + 8095TIP3 H178908 1.251 4.473 7.405 -0.3282 -1.3758 -0.5058 + 8095TIP3 H278909 1.127 4.554 7.433 0.5976 0.3947 -1.3895 + 8096TIP3 OH278910 2.886 3.567 8.925 -0.0235 0.2829 -0.4689 + 8096TIP3 H178911 2.866 3.482 8.886 -1.0343 -1.6739 3.7561 + 8096TIP3 H278912 2.807 3.619 8.911 -0.7790 -0.7389 -0.1156 + 8097TIP3 OH278913 3.716 2.808 13.841 0.4262 0.5300 -0.2247 + 8097TIP3 H178914 3.740 2.873 13.775 -1.8232 -0.5717 -2.2428 + 8097TIP3 H278915 3.624 2.824 13.859 -0.1121 -1.8641 -0.5401 + 8098TIP3 OH278916 3.683 5.187 14.672 0.0955 0.2216 0.1841 + 8098TIP3 H178917 3.759 5.229 14.713 0.9729 -1.1231 0.0017 + 8098TIP3 H278918 3.717 5.103 14.639 -1.7385 -1.0204 1.2613 + 8099TIP3 OH278919 8.877 10.009 14.471 -0.0722 -0.2031 0.1164 + 8099TIP3 H178920 8.849 10.038 14.558 -1.3823 -2.1584 0.3987 + 8099TIP3 H278921 8.795 9.993 14.424 0.5762 -2.0960 -0.4386 + 8100TIP3 OH278922 6.511 0.123 7.649 -0.2822 0.1899 -0.1219 + 8100TIP3 H178923 6.481 0.114 7.559 0.4281 -0.3224 -0.3165 + 8100TIP3 H278924 6.478 0.044 7.693 -2.4200 1.4143 0.6092 + 8101TIP3 OH278925 4.045 1.949 11.885 -0.6585 -0.5758 -0.0383 + 8101TIP3 H178926 4.032 2.037 11.849 -0.2356 -0.7999 -0.7579 + 8101TIP3 H278927 4.012 1.955 11.974 1.5792 1.0042 0.7755 + 8102TIP3 OH278928 4.848 5.208 11.108 0.4067 -0.2301 -0.2181 + 8102TIP3 H178929 4.778 5.213 11.172 0.3206 -1.2740 -0.2093 + 8102TIP3 H278930 4.926 5.186 11.159 0.7215 0.7854 -0.2436 + 8103TIP3 OH278931 5.491 3.661 12.509 -0.3740 -0.0370 -0.4110 + 8103TIP3 H178932 5.443 3.709 12.577 0.7179 0.6054 -0.0748 + 8103TIP3 H278933 5.452 3.691 12.427 0.1765 1.3140 -0.1970 + 8104TIP3 OH278934 2.062 4.603 11.308 -0.1259 0.9414 -0.8618 + 8104TIP3 H178935 2.121 4.551 11.364 0.2554 -0.1228 -2.2010 + 8104TIP3 H278936 2.070 4.692 11.342 1.7139 0.6993 -0.5410 + 8105TIP3 OH278937 6.236 2.924 11.657 -0.1895 -0.8188 0.1412 + 8105TIP3 H178938 6.167 2.905 11.592 0.8594 -0.1368 -1.2151 + 8105TIP3 H278939 6.212 3.009 11.693 -0.2812 -0.7716 -0.0284 + 8106TIP3 OH278940 5.123 1.362 9.041 -0.8093 -0.1030 -0.2871 + 8106TIP3 H178941 5.198 1.308 9.018 0.6063 1.7406 -0.2392 + 8106TIP3 H278942 5.114 1.351 9.136 -0.7982 -0.5624 -0.3382 + 8107TIP3 OH278943 10.355 0.096 7.358 0.6827 -0.3274 -0.0438 + 8107TIP3 H178944 10.364 0.009 7.318 0.5682 0.3224 -1.5392 + 8107TIP3 H278945 10.442 0.135 7.349 0.5636 -0.0452 0.0238 + 8108TIP3 OH278946 1.529 2.728 10.850 0.1586 0.0305 -0.1689 + 8108TIP3 H178947 1.586 2.673 10.796 1.6362 1.0143 0.3303 + 8108TIP3 H278948 1.479 2.781 10.788 2.5071 1.8298 -0.6374 + 8109TIP3 OH278949 4.656 5.978 12.494 -0.6351 0.0349 -0.1222 + 8109TIP3 H178950 4.725 5.977 12.560 0.7775 -1.2515 -1.5416 + 8109TIP3 H278951 4.603 5.901 12.514 -1.9332 1.1935 1.1589 + 8110TIP3 OH278952 3.092 3.178 8.917 -0.3740 -0.0613 -0.5995 + 8110TIP3 H178953 3.053 3.166 9.004 1.0775 0.6432 0.1747 + 8110TIP3 H278954 3.176 3.219 8.934 0.5830 -1.2190 -2.2466 + 8111TIP3 OH278955 0.965 1.426 8.557 -0.2241 -0.0883 0.0130 + 8111TIP3 H178956 0.995 1.385 8.475 0.2868 2.7155 -1.3121 + 8111TIP3 H278957 1.041 1.421 8.615 -0.2903 -1.2706 0.0284 + 8112TIP3 OH278958 7.626 0.404 7.816 -0.1382 -0.3567 -0.4752 + 8112TIP3 H178959 7.679 0.342 7.766 -0.2638 -0.4029 -0.5520 + 8112TIP3 H278960 7.541 0.404 7.772 -1.1300 -2.3738 1.2532 + 8113TIP3 OH278961 11.549 8.333 13.277 -0.5153 0.9027 -0.3903 + 8113TIP3 H178962 11.598 8.252 13.286 -0.7520 0.7938 -0.0906 + 8113TIP3 H278963 11.457 8.306 13.271 -0.6787 1.1933 0.6175 + 8114TIP3 OH278964 6.900 10.519 7.666 -0.5166 -0.4437 -0.2085 + 8114TIP3 H178965 6.923 10.501 7.757 0.7024 -0.7940 -0.5735 + 8114TIP3 H278966 6.872 10.611 7.666 -2.2403 -0.9106 0.8165 + 8115TIP3 OH278967 10.198 10.334 15.260 0.2743 0.0381 -0.4048 + 8115TIP3 H178968 10.214 10.278 15.184 -0.5639 -0.9592 0.1298 + 8115TIP3 H278969 10.102 10.335 15.270 0.2697 1.4470 -0.2946 + 8116TIP3 OH278970 6.207 5.262 9.293 0.3623 0.2121 -0.1061 + 8116TIP3 H178971 6.186 5.168 9.300 -0.7635 0.4488 -0.0364 + 8116TIP3 H278972 6.180 5.285 9.204 -0.1382 0.6403 0.1498 + 8117TIP3 OH278973 2.517 7.040 8.220 -0.3036 0.2860 0.2265 + 8117TIP3 H178974 2.565 6.997 8.290 -0.7825 0.9310 0.9735 + 8117TIP3 H278975 2.533 6.986 8.143 1.7333 0.5630 0.4017 + 8118TIP3 OH278976 3.002 5.148 9.595 -0.0022 -0.0396 0.3441 + 8118TIP3 H178977 2.964 5.079 9.650 -0.9125 -0.6458 -0.9801 + 8118TIP3 H278978 3.096 5.137 9.604 -0.1262 -1.4012 0.2642 + 8119TIP3 OH278979 5.437 8.578 10.235 0.2177 -0.4165 -0.0764 + 8119TIP3 H178980 5.396 8.491 10.228 -1.4561 0.2683 0.5807 + 8119TIP3 H278981 5.367 8.639 10.212 1.4242 0.7699 -0.7323 + 8120TIP3 OH278982 7.429 8.741 7.607 -0.2840 -0.3475 -0.0996 + 8120TIP3 H178983 7.519 8.720 7.584 1.3428 2.2762 2.9427 + 8120TIP3 H278984 7.412 8.824 7.563 -1.5503 -1.1577 -1.2093 + 8121TIP3 OH278985 10.819 10.558 12.257 0.3473 -0.0382 0.1474 + 8121TIP3 H178986 10.780 10.628 12.310 -2.1784 -0.4381 -1.0037 + 8121TIP3 H278987 10.747 10.528 12.201 2.1772 -1.4546 -1.5979 + 8122TIP3 OH278988 10.312 4.441 11.178 -0.0674 -0.3039 -0.2361 + 8122TIP3 H178989 10.322 4.502 11.251 -0.6110 0.4561 -0.7906 + 8122TIP3 H278990 10.278 4.494 11.106 -0.7650 -1.3002 -0.6608 + 8123TIP3 OH278991 5.558 7.800 10.098 -0.2246 -0.0987 1.2161 + 8123TIP3 H178992 5.508 7.843 10.028 0.3664 0.4212 1.1061 + 8123TIP3 H278993 5.530 7.709 10.095 -0.7427 0.0679 0.7814 + 8124TIP3 OH278994 11.304 5.879 13.258 0.6125 -0.1376 -0.1749 + 8124TIP3 H178995 11.290 5.972 13.274 1.3489 -0.3889 2.3765 + 8124TIP3 H278996 11.220 5.838 13.279 0.9212 -0.2470 0.8729 + 8125TIP3 OH278997 5.201 6.582 14.874 -0.5970 0.2013 -0.4021 + 8125TIP3 H178998 5.121 6.602 14.825 -0.4053 0.0003 -0.8041 + 8125TIP3 H278999 5.246 6.666 14.881 -0.6076 0.2243 -0.6037 + 8126TIP3 OH279000 10.036 4.108 11.276 0.5267 -0.0174 0.9024 + 8126TIP3 H179001 10.028 4.202 11.292 -0.3207 0.4536 -1.7503 + 8126TIP3 H279002 10.130 4.091 11.282 1.0875 1.6887 -1.5051 + 8127TIP3 OH279003 6.931 6.457 9.643 0.2305 0.1930 1.2654 + 8127TIP3 H179004 6.924 6.530 9.582 1.6679 0.3888 1.3116 + 8127TIP3 H279005 6.878 6.388 9.603 0.8040 0.4572 -0.0007 + 8128TIP3 OH279006 4.375 1.031 12.518 0.3745 -0.2821 0.0381 + 8128TIP3 H179007 4.438 1.058 12.585 0.5573 -0.6411 0.0113 + 8128TIP3 H279008 4.386 1.097 12.449 -0.4890 0.6429 0.7516 + 8129TIP3 OH279009 11.256 0.226 14.515 -0.4362 -0.3833 0.1796 + 8129TIP3 H179010 11.329 0.252 14.459 -0.7683 0.4274 0.1142 + 8129TIP3 H279011 11.284 0.252 14.603 -0.3935 -0.6271 0.2386 + 8130TIP3 OH279012 3.753 9.065 12.541 -0.0150 -0.0119 -0.2658 + 8130TIP3 H179013 3.682 9.032 12.596 -0.3030 1.8380 0.5654 + 8130TIP3 H279014 3.713 9.135 12.490 1.3563 1.8398 1.0109 + 8131TIP3 OH279015 2.634 3.542 10.670 0.1362 -0.3648 -0.8238 + 8131TIP3 H179016 2.566 3.510 10.610 -1.8845 1.9414 0.0340 + 8131TIP3 H279017 2.586 3.599 10.730 2.9480 1.9309 -0.5677 + 8132TIP3 OH279018 7.350 0.349 10.773 0.1661 -0.1150 0.1930 + 8132TIP3 H179019 7.273 0.305 10.737 0.8431 -0.1147 -1.3334 + 8132TIP3 H279020 7.350 0.435 10.731 0.7050 0.0848 0.5872 + 8133TIP3 OH279021 6.967 9.267 10.198 0.3179 0.0293 0.0739 + 8133TIP3 H179022 7.047 9.250 10.149 0.2266 0.9035 -0.3924 + 8133TIP3 H279023 6.907 9.198 10.171 0.7596 -0.3678 0.0903 + 8134TIP3 OH279024 3.685 2.969 12.692 -0.4330 -0.0017 0.0992 + 8134TIP3 H179025 3.703 2.876 12.681 -0.2105 -0.0281 0.6457 + 8134TIP3 H279026 3.642 2.975 12.778 1.2243 0.6014 0.9328 + 8135TIP3 OH279027 0.535 3.507 7.892 -0.5571 0.7460 0.1874 + 8135TIP3 H179028 0.577 3.493 7.807 -0.1777 0.3583 0.4342 + 8135TIP3 H279029 0.502 3.596 7.887 -2.1179 0.1556 -1.0391 + 8136TIP3 OH279030 1.302 2.876 10.004 0.3699 -0.5635 -0.6331 + 8136TIP3 H179031 1.395 2.879 9.982 0.3610 0.4642 -0.5875 + 8136TIP3 H279032 1.285 2.785 10.026 1.1083 -0.9866 -1.7278 + 8137TIP3 OH279033 0.136 1.711 13.549 -0.1468 -0.2133 0.3034 + 8137TIP3 H179034 0.051 1.741 13.581 0.9206 2.4999 0.8195 + 8137TIP3 H279035 0.164 1.647 13.615 0.0551 2.0455 2.5561 + 8138TIP3 OH279036 3.938 5.252 10.799 -0.0589 0.5909 0.3226 + 8138TIP3 H179037 3.988 5.333 10.817 0.0953 0.6228 -0.2474 + 8138TIP3 H279038 4.004 5.183 10.798 -0.3555 0.2195 2.2650 + 8139TIP3 OH279039 7.901 11.167 13.710 -0.3251 0.4416 0.0415 + 8139TIP3 H179040 7.936 11.144 13.797 -0.1666 -0.1412 -0.1749 + 8139TIP3 H279041 7.979 11.179 13.656 -0.4445 -0.3744 -0.3194 + 8140TIP3 OH279042 0.939 0.199 14.473 -0.0474 -0.1211 -0.9209 + 8140TIP3 H179043 0.915 0.108 14.457 0.1349 -0.3165 -0.1095 + 8140TIP3 H279044 1.035 0.200 14.465 0.3837 -0.7778 2.5412 + 8141TIP3 OH279045 6.651 11.217 11.967 0.3602 0.2940 -0.2246 + 8141TIP3 H179046 6.631 11.155 11.897 1.7567 -0.3463 -0.1022 + 8141TIP3 H279047 6.634 11.303 11.929 1.0655 -0.0425 -1.3532 + 8142TIP3 OH279048 5.303 0.316 9.130 -0.2976 -0.1318 -0.2168 + 8142TIP3 H179049 5.306 0.402 9.087 -0.2689 -0.9429 -1.9144 + 8142TIP3 H279050 5.360 0.326 9.206 -0.0780 1.2760 -0.5349 + 8143TIP3 OH279051 1.026 11.458 7.608 -0.1484 0.2611 -0.2526 + 8143TIP3 H179052 0.980 11.395 7.664 0.0267 1.8441 1.7615 + 8143TIP3 H279053 1.030 11.538 7.659 1.4124 1.3564 -1.9486 + 8144TIP3 OH279054 2.070 9.523 9.349 -0.5800 0.1463 -0.4715 + 8144TIP3 H179055 2.164 9.509 9.337 -0.3157 0.8807 0.6049 + 8144TIP3 H279056 2.046 9.583 9.278 -0.3211 -0.3296 -0.9719 + 8145TIP3 OH279057 5.642 6.553 8.099 0.3667 0.1251 0.1156 + 8145TIP3 H179058 5.707 6.546 8.169 -0.2988 0.4614 0.7791 + 8145TIP3 H279059 5.564 6.509 8.135 -0.3364 1.2675 0.0326 + 8146TIP3 OH279060 4.667 11.000 11.157 -0.2187 0.6475 -0.3930 + 8146TIP3 H179061 4.623 11.032 11.078 -0.9256 0.7863 0.0546 + 8146TIP3 H279062 4.721 11.073 11.185 -0.7204 0.9485 -0.1965 + 8147TIP3 OH279063 6.815 8.116 10.296 0.3666 0.5777 0.3503 + 8147TIP3 H179064 6.862 8.085 10.219 0.9747 -1.0159 1.3271 + 8147TIP3 H279065 6.751 8.048 10.314 -0.9083 1.7293 0.3005 + 8148TIP3 OH279066 2.036 2.392 10.270 -0.4146 0.5773 0.3753 + 8148TIP3 H179067 1.985 2.441 10.206 -1.9637 0.9511 1.8165 + 8148TIP3 H279068 2.125 2.425 10.260 -1.2086 2.9648 0.5682 + 8149TIP3 OH279069 4.851 9.226 8.532 0.3737 0.0086 -0.0620 + 8149TIP3 H179070 4.859 9.246 8.439 0.2768 0.3449 -0.0009 + 8149TIP3 H279071 4.888 9.139 8.541 2.4247 0.8222 -0.0569 + 8150TIP3 OH279072 1.496 7.963 10.297 0.0369 0.0870 0.1589 + 8150TIP3 H179073 1.539 7.882 10.270 -0.4667 -0.0222 -0.3481 + 8150TIP3 H279074 1.446 7.990 10.220 -0.4867 0.4196 0.6059 + 8151TIP3 OH279075 5.841 2.142 8.970 0.0725 -0.0675 0.0222 + 8151TIP3 H179076 5.819 2.109 8.883 1.0232 0.4125 -0.4135 + 8151TIP3 H279077 5.834 2.238 8.962 -0.0787 -0.0293 0.5438 + 8152TIP3 OH279078 0.914 2.703 11.276 -0.9090 1.2092 0.6722 + 8152TIP3 H179079 0.943 2.785 11.316 1.4822 -1.1386 4.4506 + 8152TIP3 H279080 0.864 2.659 11.345 -1.4317 -0.8896 -0.9300 + 8153TIP3 OH279081 2.694 5.693 9.925 -0.5198 0.1679 -0.0370 + 8153TIP3 H179082 2.687 5.647 10.009 -2.5623 0.8744 0.2319 + 8153TIP3 H279083 2.723 5.781 9.949 -0.4151 0.1651 -0.1526 + 8154TIP3 OH279084 7.525 9.516 8.016 0.2583 -0.1718 -0.1973 + 8154TIP3 H179085 7.460 9.459 7.974 -0.4203 0.5352 -0.1323 + 8154TIP3 H279086 7.492 9.527 8.106 0.8765 -0.4194 0.0638 + 8155TIP3 OH279087 4.031 7.809 14.901 -0.3074 -0.0289 0.1078 + 8155TIP3 H179088 4.073 7.748 14.841 -2.6116 -1.2965 -0.3011 + 8155TIP3 H279089 3.946 7.826 14.863 -0.6699 1.5420 1.4911 + 8156TIP3 OH279090 6.387 1.982 9.387 -0.6487 0.1287 0.2268 + 8156TIP3 H179091 6.474 1.969 9.349 -1.1066 -3.5750 0.0543 + 8156TIP3 H279092 6.326 1.956 9.318 -1.7165 -0.8861 1.4953 + 8157TIP3 OH279093 8.687 11.369 8.534 0.1974 0.2839 0.0869 + 8157TIP3 H179094 8.700 11.310 8.608 -1.1691 2.2501 2.0254 + 8157TIP3 H279095 8.767 11.422 8.531 0.4878 -0.1690 -0.2173 + 8158TIP3 OH279096 10.317 11.092 11.784 -0.6044 0.4509 -0.4449 + 8158TIP3 H179097 10.353 11.165 11.835 -0.4895 0.8817 -1.1329 + 8158TIP3 H279098 10.236 11.068 11.830 -1.2800 1.8081 -0.8805 + 8159TIP3 OH279099 9.439 1.831 8.533 -0.8532 0.1459 0.2162 + 8159TIP3 H179100 9.356 1.806 8.491 -0.8662 -0.1108 0.3858 + 8159TIP3 H279101 9.505 1.778 8.489 -0.8036 0.2175 0.2045 + 8160TIP3 OH279102 4.593 6.565 13.630 0.7308 -0.1955 0.1430 + 8160TIP3 H179103 4.580 6.482 13.585 -2.6381 -0.9206 2.1448 + 8160TIP3 H279104 4.649 6.544 13.704 -0.3301 -0.8140 0.7973 + 8161TIP3 OH279105 0.969 9.316 11.545 0.1607 -0.1289 -0.2778 + 8161TIP3 H179106 1.033 9.273 11.604 -1.0819 -3.5128 -1.1517 + 8161TIP3 H279107 0.905 9.248 11.526 -1.3411 1.8369 -2.9214 + 8162TIP3 OH279108 8.966 7.605 10.277 -0.4844 -0.4989 -0.1572 + 8162TIP3 H179109 8.877 7.636 10.294 -1.2938 -2.3635 -0.8153 + 8162TIP3 H279110 8.979 7.621 10.183 -0.1354 -0.2688 -0.0709 + 8163TIP3 OH279111 5.951 5.444 10.568 0.0985 -0.2736 0.3253 + 8163TIP3 H179112 5.862 5.418 10.545 -0.5737 0.2480 2.1347 + 8163TIP3 H279113 5.957 5.535 10.540 0.6281 -0.7504 -1.2019 + 8164TIP3 OH279114 5.779 0.075 7.367 -0.1459 -0.2631 -0.4991 + 8164TIP3 H179115 5.798 0.052 7.276 1.2126 0.8136 -0.5075 + 8164TIP3 H279116 5.736 -0.003 7.403 -1.5601 -0.3836 -2.2994 + 8165TIP3 OH279117 5.539 9.495 8.040 0.5042 0.1662 -0.0216 + 8165TIP3 H179118 5.511 9.419 7.989 2.9591 -0.3432 -0.7511 + 8165TIP3 H279119 5.609 9.462 8.096 1.4851 1.8287 -0.2078 + 8166TIP3 OH279120 10.438 1.784 10.341 0.1423 0.2133 -0.6734 + 8166TIP3 H179121 10.462 1.729 10.267 0.4972 -0.8384 0.1872 + 8166TIP3 H279122 10.377 1.730 10.392 0.2849 0.7115 0.0482 + 8167TIP3 OH279123 8.055 4.213 9.036 0.2504 0.5986 0.5844 + 8167TIP3 H179124 8.009 4.297 9.042 -0.6014 0.1714 0.2521 + 8167TIP3 H279125 8.052 4.191 8.943 -0.4545 -0.2912 0.8073 + 8168TIP3 OH279126 0.909 7.091 8.305 -0.2137 -0.6999 -0.4328 + 8168TIP3 H179127 0.879 7.012 8.349 -0.8383 0.0838 0.5849 + 8168TIP3 H279128 1.000 7.100 8.332 0.1103 -1.4933 -1.2032 + 8169TIP3 OH279129 1.124 4.928 9.609 -0.2464 -0.2465 -0.8269 + 8169TIP3 H179130 1.184 4.974 9.550 0.3450 0.6504 0.4489 + 8169TIP3 H279131 1.110 4.988 9.682 -0.4411 -1.5994 0.2849 + 8170TIP3 OH279132 4.128 10.073 9.706 -0.2919 -0.0820 0.0720 + 8170TIP3 H179133 4.209 10.077 9.757 -1.3062 0.2676 1.7381 + 8170TIP3 H279134 4.131 9.988 9.662 0.1479 -0.8743 1.5753 + 8171TIP3 OH279135 7.078 9.590 8.501 0.2424 0.4115 0.0154 + 8171TIP3 H179136 7.078 9.513 8.444 1.2608 0.6140 -0.2642 + 8171TIP3 H279137 6.985 9.614 8.507 -0.0030 -0.3350 -0.5654 + 8172TIP3 OH279138 1.740 10.668 12.019 0.3783 0.0484 -0.0307 + 8172TIP3 H179139 1.802 10.695 11.950 -0.5234 0.9323 -0.5244 + 8172TIP3 H279140 1.770 10.715 12.097 2.6833 -2.5608 0.8141 + 8173TIP3 OH279141 4.320 4.041 13.154 -0.1778 -0.3911 -0.0229 + 8173TIP3 H179142 4.399 4.062 13.105 -0.1425 -1.5002 -0.4728 + 8173TIP3 H279143 4.335 3.953 13.187 0.7969 1.0916 4.0133 + 8174TIP3 OH279144 10.807 9.551 10.137 0.1910 -0.2938 0.1001 + 8174TIP3 H179145 10.719 9.525 10.162 -0.0139 0.5171 0.2605 + 8174TIP3 H279146 10.840 9.479 10.084 -0.0720 -1.2029 1.1294 + 8175TIP3 OH279147 1.483 11.262 9.653 -0.2972 0.2413 0.5402 + 8175TIP3 H179148 1.431 11.319 9.596 1.0189 0.8363 -0.0919 + 8175TIP3 H279149 1.525 11.321 9.715 -0.5979 -0.2768 1.2529 + 8176TIP3 OH279150 11.493 0.094 10.388 0.0097 -0.1088 -0.1211 + 8176TIP3 H179151 11.511 0.002 10.404 -0.6783 -0.3684 -0.7741 + 8176TIP3 H279152 11.539 0.114 10.306 1.3909 0.5355 0.7765 + 8177TIP3 OH279153 3.403 7.573 9.214 0.3811 -0.1351 -0.1892 + 8177TIP3 H179154 3.406 7.517 9.291 -1.5505 3.0554 2.4754 + 8177TIP3 H279155 3.340 7.531 9.155 -0.1431 -1.3114 1.1593 + 8178TIP3 OH279156 7.311 1.202 14.254 -0.4991 0.0104 0.2347 + 8178TIP3 H179157 7.362 1.268 14.208 0.7137 0.0849 1.5908 + 8178TIP3 H279158 7.362 1.122 14.246 -0.5688 -0.1112 0.9206 + 8179TIP3 OH279159 1.161 6.274 11.580 -0.3382 0.0684 -0.4984 + 8179TIP3 H179160 1.124 6.185 11.577 -0.6699 0.1881 -0.1000 + 8179TIP3 H279161 1.184 6.287 11.672 1.2527 -0.2161 -0.8281 + 8180TIP3 OH279162 0.763 1.006 13.311 -0.0535 -0.0156 -0.3442 + 8180TIP3 H179163 0.841 1.051 13.281 -1.7783 4.9068 1.4938 + 8180TIP3 H279164 0.792 0.953 13.386 1.6129 1.1732 -0.1081 + 8181TIP3 OH279165 1.684 1.266 7.756 -0.5773 0.1437 -0.0486 + 8181TIP3 H179166 1.682 1.200 7.686 -0.9286 1.4260 -1.3014 + 8181TIP3 H279167 1.609 1.323 7.736 -0.7613 0.4535 1.4674 + 8182TIP3 OH279168 11.484 3.757 7.810 -0.1908 0.0978 0.1020 + 8182TIP3 H179169 11.556 3.790 7.863 0.0679 0.2018 -0.3148 + 8182TIP3 H279170 11.443 3.690 7.866 0.7525 -0.5764 0.0198 + 8183TIP3 OH279171 2.888 4.504 9.309 -0.7133 -0.0568 0.3643 + 8183TIP3 H179172 2.927 4.421 9.285 -1.6086 -1.3160 2.8831 + 8183TIP3 H279173 2.901 4.560 9.232 3.8950 -1.0291 0.0980 + 8184TIP3 OH279174 7.216 2.460 11.683 0.4686 0.3196 0.5383 + 8184TIP3 H179175 7.162 2.525 11.728 1.0046 0.5355 0.8942 + 8184TIP3 H279176 7.220 2.491 11.592 -1.8342 -0.9223 -0.0490 + 8185TIP3 OH279177 8.473 9.375 8.524 0.5653 0.5737 0.2016 + 8185TIP3 H179178 8.538 9.425 8.474 -0.7359 1.0730 -1.0737 + 8185TIP3 H279179 8.395 9.375 8.468 -0.4526 -0.2417 1.5590 + 8186TIP3 OH279180 8.206 2.578 10.120 -0.3296 -0.1784 -0.0150 + 8186TIP3 H179181 8.146 2.559 10.192 -0.6835 1.1409 0.0564 + 8186TIP3 H279182 8.285 2.610 10.164 -1.2258 2.5411 -0.1950 + 8187TIP3 OH279183 8.272 10.837 15.243 0.3675 -0.4624 -0.4892 + 8187TIP3 H179184 8.246 10.783 15.317 0.2547 2.8749 2.1910 + 8187TIP3 H279185 8.356 10.876 15.270 0.8827 0.0514 -2.6200 + 8188TIP3 OH279186 8.815 5.600 9.545 -0.1070 -0.5255 -0.1012 + 8188TIP3 H179187 8.782 5.546 9.474 3.0110 -3.2080 0.2431 + 8188TIP3 H279188 8.862 5.671 9.502 -1.2576 -0.0308 -0.5955 + 8189TIP3 OH279189 9.148 11.111 11.116 -0.5565 0.1449 -0.1672 + 8189TIP3 H179190 9.178 11.035 11.166 -0.3096 0.6794 0.5087 + 8189TIP3 H279191 9.065 11.136 11.158 -0.9237 -0.0829 -0.7423 + 8190TIP3 OH279192 3.344 9.200 8.298 0.3635 -0.0957 -0.2743 + 8190TIP3 H179193 3.363 9.282 8.343 1.8234 2.0725 -4.3321 + 8190TIP3 H279194 3.249 9.190 8.304 0.2260 1.5285 0.8158 + 8191TIP3 OH279195 11.242 8.263 11.909 -0.3597 0.0793 0.3339 + 8191TIP3 H179196 11.301 8.224 11.844 1.0920 -0.4967 1.9012 + 8191TIP3 H279197 11.212 8.344 11.868 -1.2132 -1.2730 -1.8781 + 8192TIP3 OH279198 1.464 1.865 7.846 -0.1754 0.0102 -0.1416 + 8192TIP3 H179199 1.548 1.855 7.802 -0.3024 -2.2769 -0.0072 + 8192TIP3 H279200 1.477 1.830 7.934 0.0593 4.4887 1.8884 + 8193TIP3 OH279201 9.819 1.939 10.532 -0.1109 0.3910 -0.0745 + 8193TIP3 H179202 9.825 1.878 10.459 -1.2836 -0.1191 0.2320 + 8193TIP3 H279203 9.887 2.004 10.515 -0.3688 0.2827 -1.6234 + 8194TIP3 OH279204 4.612 8.081 13.627 0.0381 -0.3788 -0.4354 + 8194TIP3 H179205 4.680 8.134 13.585 -1.7904 3.3364 0.8595 + 8194TIP3 H279206 4.651 8.054 13.711 1.4583 -2.4586 -1.6601 + 8195TIP3 OH279207 1.781 0.076 11.370 -0.2425 -0.0307 0.1407 + 8195TIP3 H179208 1.717 0.120 11.314 0.4670 -0.2199 -0.8560 + 8195TIP3 H279209 1.833 0.023 11.309 0.3812 -0.4554 1.0224 + 8196TIP3 OH279210 6.632 3.857 13.393 -0.1986 -0.4759 -0.5962 + 8196TIP3 H179211 6.707 3.829 13.340 0.4482 2.6849 -1.5468 + 8196TIP3 H279212 6.556 3.830 13.342 0.3776 -0.1660 -1.6624 + 8197TIP3 OH279213 6.635 5.090 13.943 -0.6423 -0.1124 0.2994 + 8197TIP3 H179214 6.674 5.068 13.859 0.8248 0.2727 0.8418 + 8197TIP3 H279215 6.639 5.007 13.993 0.7415 0.2075 0.7903 + 8198TIP3 OH279216 7.120 1.639 11.841 0.6388 0.0691 0.6431 + 8198TIP3 H179217 7.053 1.601 11.784 0.3906 0.3139 0.7684 + 8198TIP3 H279218 7.189 1.573 11.844 0.9610 0.3186 -0.4790 + 8199TIP3 OH279219 4.926 10.939 13.057 -0.4349 -0.0951 0.7744 + 8199TIP3 H179220 4.956 10.859 13.015 1.3388 0.7550 0.3237 + 8199TIP3 H279221 4.883 10.988 12.988 0.4614 0.2978 0.4786 + 8200TIP3 OH279222 2.779 7.023 9.118 0.2110 0.2639 -0.4608 + 8200TIP3 H179223 2.820 6.962 9.180 0.6183 -0.2138 -1.1950 + 8200TIP3 H279224 2.840 7.029 9.045 0.1199 1.4688 -0.4664 + 8201TIP3 OH279225 8.416 8.811 15.166 0.1497 0.0071 0.1616 + 8201TIP3 H179226 8.509 8.794 15.175 0.5791 0.6914 -2.3600 + 8201TIP3 H279227 8.394 8.865 15.242 1.4138 -1.4285 1.6153 + 8202TIP3 OH279228 3.897 1.624 14.444 -0.2068 -0.9133 0.2334 + 8202TIP3 H179229 3.907 1.648 14.352 2.3840 -1.7509 0.2073 + 8202TIP3 H279230 3.897 1.708 14.491 -1.6634 -0.4762 -0.4868 + 8203TIP3 OH279231 9.699 3.444 14.913 -0.0080 -0.2484 0.1189 + 8203TIP3 H179232 9.712 3.468 14.822 1.2660 1.6202 0.7541 + 8203TIP3 H279233 9.781 3.403 14.940 -0.6919 -1.6448 0.2255 + 8204TIP3 OH279234 7.491 2.819 13.930 -0.3371 -0.5896 0.4718 + 8204TIP3 H179235 7.434 2.750 13.965 0.1067 -2.2427 -1.8027 + 8204TIP3 H279236 7.458 2.834 13.841 1.9533 -0.7050 -0.4619 + 8205TIP3 OH279237 9.485 3.733 12.641 0.6888 0.0543 0.2631 + 8205TIP3 H179238 9.426 3.672 12.597 1.6204 0.1367 -1.1785 + 8205TIP3 H279239 9.441 3.817 12.637 1.0940 0.2194 -1.2857 + 8206TIP3 OH279240 2.878 11.067 11.041 -0.6947 0.4646 0.1409 + 8206TIP3 H179241 2.890 11.006 10.969 -3.4598 -0.0050 -0.0149 + 8206TIP3 H279242 2.924 11.027 11.115 -1.9017 -1.5312 -0.1252 + 8207TIP3 OH279243 8.957 2.829 10.460 0.4343 -0.2003 0.3550 + 8207TIP3 H179244 8.874 2.831 10.413 1.2232 1.2173 -1.0541 + 8207TIP3 H279245 8.948 2.756 10.522 -1.6946 -0.3118 -0.0251 + 8208TIP3 OH279246 2.711 11.097 9.004 0.7886 -0.0477 0.5188 + 8208TIP3 H179247 2.671 11.184 9.002 1.0593 0.0811 0.5991 + 8208TIP3 H279248 2.770 11.100 9.079 0.3649 -0.5012 0.8728 + 8209TIP3 OH279249 9.073 10.123 6.972 -0.7289 -0.1229 -0.0235 + 8209TIP3 H179250 9.063 10.088 6.883 -1.4413 -0.6294 0.2440 + 8209TIP3 H279251 9.075 10.218 6.960 -1.0091 -0.1785 -0.5631 + 8210TIP3 OH279252 8.510 8.213 11.212 -0.4695 0.0921 0.0064 + 8210TIP3 H179253 8.425 8.241 11.248 0.3855 0.8184 1.5652 + 8210TIP3 H279254 8.493 8.201 11.119 -2.4078 -0.2820 0.3567 + 8211TIP3 OH279255 8.489 2.821 7.617 0.0522 0.2652 -0.3483 + 8211TIP3 H179256 8.555 2.886 7.593 1.6449 -0.4772 1.7171 + 8211TIP3 H279257 8.499 2.751 7.552 0.4695 0.6893 -0.7461 + 8212TIP3 OH279258 2.657 2.138 8.888 -0.0258 0.5035 -0.1930 + 8212TIP3 H179259 2.689 2.217 8.842 1.1704 1.0044 1.4026 + 8212TIP3 H279260 2.654 2.163 8.980 -1.1735 -0.8575 0.1769 + 8213TIP3 OH279261 7.366 1.987 12.158 0.0476 0.0102 0.4235 + 8213TIP3 H179262 7.340 2.075 12.185 1.8774 0.1115 2.1389 + 8213TIP3 H279263 7.286 1.935 12.166 -1.0242 1.4416 -0.4457 + 8214TIP3 OH279264 11.123 10.412 8.589 0.4339 0.6359 -0.5561 + 8214TIP3 H179265 11.184 10.376 8.525 0.0817 -1.1398 0.0613 + 8214TIP3 H279266 11.038 10.409 8.544 0.2316 -0.3545 -0.1359 + 8215TIP3 OH279267 1.597 0.302 10.653 0.0365 -0.3080 0.2076 + 8215TIP3 H179268 1.648 0.341 10.582 0.0557 0.4705 0.6318 + 8215TIP3 H279269 1.545 0.233 10.611 2.4512 -2.1070 -0.0125 + 8216TIP3 OH279270 4.174 4.464 11.526 0.7643 -0.0872 0.0835 + 8216TIP3 H179271 4.176 4.544 11.579 0.2394 -0.1055 0.1328 + 8216TIP3 H279272 4.145 4.493 11.440 0.4713 -0.2417 0.1311 + 8217TIP3 OH279273 11.066 9.594 10.036 0.1710 0.2155 -0.5933 + 8217TIP3 H179274 11.053 9.617 9.944 -0.1925 3.8415 0.2272 + 8217TIP3 H279275 10.983 9.616 10.079 0.1770 -1.8371 0.6148 + 8218TIP3 OH279276 6.577 9.700 14.472 0.1118 -0.0112 0.1424 + 8218TIP3 H179277 6.621 9.780 14.502 -1.4019 1.2779 -0.9525 + 8218TIP3 H279278 6.627 9.674 14.395 -0.4014 0.8601 -0.4948 + 8219TIP3 OH279279 0.920 11.278 10.985 0.0238 0.7513 -0.5314 + 8219TIP3 H179280 0.842 11.330 11.003 -1.2146 -1.3104 0.3700 + 8219TIP3 H279281 0.887 11.190 10.970 2.2998 -0.8650 2.7532 + 8220TIP3 OH279282 3.637 7.609 9.779 0.4744 0.2165 -0.8534 + 8220TIP3 H179283 3.553 7.567 9.761 -0.5291 1.4333 0.6290 + 8220TIP3 H279284 3.701 7.558 9.730 -0.6465 -2.8770 0.6501 + 8221TIP3 OH279285 10.344 10.882 8.689 -0.5499 -0.0203 0.3960 + 8221TIP3 H179286 10.315 10.794 8.710 -0.6762 -0.1569 -0.3324 + 8221TIP3 H279287 10.427 10.870 8.644 -0.6877 0.2196 0.0723 + 8222TIP3 OH279288 5.724 3.405 14.714 0.2739 -0.0707 -0.0567 + 8222TIP3 H179289 5.798 3.464 14.728 -1.6440 3.4696 -3.1682 + 8222TIP3 H279290 5.749 3.353 14.638 0.2950 -0.2860 0.0958 + 8223TIP3 OH279291 2.504 6.717 13.279 -0.1521 -0.0360 0.3456 + 8223TIP3 H179292 2.519 6.637 13.228 0.8328 0.6336 -0.4435 + 8223TIP3 H279293 2.541 6.787 13.226 0.2974 0.7783 1.6701 + 8224TIP3 OH279294 1.261 5.915 13.174 -0.4444 0.7496 0.0824 + 8224TIP3 H179295 1.232 5.870 13.253 3.8843 0.2783 1.6809 + 8224TIP3 H279296 1.236 6.006 13.187 0.8673 0.8457 2.5295 + 8225TIP3 OH279297 3.037 7.991 9.979 0.0038 -0.4209 0.5760 + 8225TIP3 H179298 2.961 8.046 9.962 -0.4885 -1.4244 -0.5779 + 8225TIP3 H279299 3.055 8.003 10.072 -1.8362 -0.4910 0.9816 + 8226TIP3 OH279300 1.562 -0.005 8.872 -0.0207 -0.4136 0.2459 + 8226TIP3 H179301 1.607 0.066 8.918 2.0658 -1.8354 0.5295 + 8226TIP3 H279302 1.497 -0.036 8.934 -0.7913 1.0485 0.2110 + 8227TIP3 OH279303 1.336 6.822 7.744 0.1559 0.5080 -0.8485 + 8227TIP3 H179304 1.272 6.830 7.673 -0.9744 1.5098 0.2218 + 8227TIP3 H279305 1.369 6.733 7.737 -3.6783 -1.2286 0.3819 + 8228TIP3 OH279306 11.027 1.314 15.144 -0.1472 -0.2515 0.0915 + 8228TIP3 H179307 10.953 1.282 15.195 -0.2136 0.2890 0.3425 + 8228TIP3 H279308 11.015 1.409 15.141 0.0427 -0.2461 -0.6422 + 8229TIP3 OH279309 0.485 6.403 10.209 0.0330 0.6059 -0.1864 + 8229TIP3 H179310 0.559 6.463 10.225 0.0495 0.8486 -1.1165 + 8229TIP3 H279311 0.421 6.457 10.163 -1.5262 0.9103 2.1785 + 8230TIP3 OH279312 1.546 10.666 12.576 -0.2674 -0.4901 -0.5525 + 8230TIP3 H179313 1.524 10.656 12.484 -0.3822 -1.9919 -0.3810 + 8230TIP3 H279314 1.513 10.753 12.599 0.6787 0.3362 -2.1628 + 8231TIP3 OH279315 2.312 7.472 14.120 0.1787 -0.3335 0.3632 + 8231TIP3 H179316 2.311 7.560 14.084 1.0389 -0.4045 0.1391 + 8231TIP3 H279317 2.381 7.427 14.072 0.7665 -0.6870 1.4995 + 8232TIP3 OH279318 0.339 4.143 12.202 0.3225 0.0822 0.0395 + 8232TIP3 H179319 0.406 4.163 12.267 -0.0802 0.1743 0.4331 + 8232TIP3 H279320 0.269 4.206 12.219 -1.2616 -2.0012 1.7526 + 8233TIP3 OH279321 0.270 10.407 9.661 0.0012 0.2813 0.3386 + 8233TIP3 H179322 0.271 10.397 9.756 -0.2771 1.0776 0.4411 + 8233TIP3 H279323 0.221 10.489 9.647 -1.7846 -0.8797 -0.5756 + 8234TIP3 OH279324 6.178 9.420 12.970 -0.2572 0.3418 -0.1221 + 8234TIP3 H179325 6.272 9.406 12.965 0.1518 2.5796 0.1526 + 8234TIP3 H279326 6.141 9.357 12.909 1.2041 -2.0432 1.3076 + 8235TIP3 OH279327 6.698 5.992 8.589 0.3051 -0.2516 -0.1887 + 8235TIP3 H179328 6.644 5.931 8.538 1.0257 0.0497 -1.3515 + 8235TIP3 H279329 6.744 6.044 8.523 0.1667 1.1577 0.7751 + 8236TIP3 OH279330 9.574 10.635 11.624 0.5574 -0.6026 0.2351 + 8236TIP3 H179331 9.646 10.645 11.687 0.4309 -1.1838 0.4869 + 8236TIP3 H279332 9.537 10.549 11.645 1.1413 -1.2534 -1.2870 + 8237TIP3 OH279333 3.623 6.918 14.092 0.2485 0.1544 -0.0025 + 8237TIP3 H179334 3.694 6.965 14.050 2.7946 -0.8968 2.7617 + 8237TIP3 H279335 3.604 6.968 14.171 -0.8799 -0.5283 0.1898 + 8238TIP3 OH279336 1.221 3.347 8.078 -0.1401 -0.6304 -0.2948 + 8238TIP3 H179337 1.145 3.290 8.073 -0.1168 -0.5992 -1.3326 + 8238TIP3 H279338 1.291 3.293 8.115 -0.7405 -0.5555 1.0092 + 8239TIP3 OH279339 4.703 6.524 12.832 0.4070 0.3428 0.3109 + 8239TIP3 H179340 4.648 6.590 12.791 0.6491 0.1928 -0.2621 + 8239TIP3 H279341 4.647 6.447 12.840 0.8093 -0.1351 -1.1960 + 8240TIP3 OH279342 0.867 0.304 12.022 0.0682 -0.1320 0.7528 + 8240TIP3 H179343 0.784 0.259 12.038 -0.0654 0.2357 1.0996 + 8240TIP3 H279344 0.868 0.319 11.928 -1.1917 1.6403 0.9739 + 8241TIP3 OH279345 0.202 6.652 7.862 0.4653 -0.6383 -0.4083 + 8241TIP3 H179346 0.149 6.575 7.883 -1.8616 1.1022 0.5962 + 8241TIP3 H279347 0.193 6.662 7.768 0.4112 -1.3187 -0.4856 + 8242TIP3 OH279348 6.930 10.296 11.878 0.5205 -0.4657 -0.4442 + 8242TIP3 H179349 7.022 10.319 11.891 0.1811 0.3038 0.7610 + 8242TIP3 H279350 6.888 10.316 11.962 -0.6413 -1.3557 -0.7922 + 8243TIP3 OH279351 3.424 8.917 14.097 -0.3967 0.7954 0.0013 + 8243TIP3 H179352 3.399 8.856 14.027 2.1361 1.3648 -1.4973 + 8243TIP3 H279353 3.356 8.985 14.095 -0.8608 0.3120 -1.2662 + 8244TIP3 OH279354 0.916 2.431 9.895 -0.2923 -0.1968 -0.0845 + 8244TIP3 H179355 0.898 2.344 9.931 -2.4580 -1.1593 -3.0941 + 8244TIP3 H279356 0.953 2.414 9.809 1.6974 1.9631 0.2330 + 8245TIP3 OH279357 6.936 1.539 8.488 -0.3413 -0.4341 -0.4892 + 8245TIP3 H179358 6.899 1.453 8.466 -1.2706 -0.5164 1.1955 + 8245TIP3 H279359 6.929 1.544 8.583 4.5096 -0.6335 0.1225 + 8246TIP3 OH279360 9.003 9.830 12.877 0.4150 -0.7488 0.1993 + 8246TIP3 H179361 8.957 9.823 12.961 -0.0098 -1.4439 -0.0799 + 8246TIP3 H279362 8.954 9.897 12.829 1.6530 0.8778 1.1123 + 8247TIP3 OH279363 7.052 0.181 8.805 -0.0496 -0.0506 -0.1406 + 8247TIP3 H179364 7.079 0.272 8.794 -0.3837 -0.2166 -3.4253 + 8247TIP3 H279365 7.034 0.150 8.716 -2.9243 -2.4312 1.0599 + 8248TIP3 OH279366 0.233 6.295 8.051 0.0298 -0.0022 -0.2441 + 8248TIP3 H179367 0.232 6.261 8.140 1.2015 0.7645 0.0736 + 8248TIP3 H279368 0.151 6.344 8.043 -0.3786 -0.5930 0.1877 + 8249TIP3 OH279369 4.496 0.281 11.464 -0.1106 -0.3024 0.0743 + 8249TIP3 H179370 4.546 0.294 11.384 1.2675 0.1467 0.9739 + 8249TIP3 H279371 4.408 0.314 11.443 0.7135 1.5044 -0.6843 + 8250TIP3 OH279372 6.482 5.722 9.941 0.2886 -0.5940 -0.1868 + 8250TIP3 H179373 6.399 5.753 9.904 0.4261 0.5896 0.4475 + 8250TIP3 H279374 6.544 5.793 9.923 1.0889 -1.3330 -0.3779 + 8251TIP3 OH279375 1.275 10.814 12.619 0.2151 -0.1138 0.2318 + 8251TIP3 H179376 1.281 10.786 12.710 -0.6241 -0.9744 0.0465 + 8251TIP3 H279377 1.342 10.880 12.609 0.2953 0.0104 1.4866 + 8252TIP3 OH279378 0.000 11.004 10.676 0.2638 -0.3295 0.3842 + 8252TIP3 H179379 0.088 11.043 10.670 -0.1374 0.3973 -1.4160 + 8252TIP3 H279380 -0.002 10.964 10.762 1.9280 0.7246 0.9715 + 8253TIP3 OH279381 7.007 9.597 14.368 -0.3969 0.4418 0.1976 + 8253TIP3 H179382 7.062 9.640 14.302 -0.2831 -0.4624 -0.3072 + 8253TIP3 H279383 6.966 9.670 14.415 0.9515 1.1207 0.3534 + 8254TIP3 OH279384 4.726 8.815 10.222 0.1777 0.6905 0.4272 + 8254TIP3 H179385 4.649 8.763 10.245 0.0559 2.0140 3.5374 + 8254TIP3 H279386 4.693 8.882 10.163 -0.3022 -0.7799 -1.0335 + 8255TIP3 OH279387 1.963 8.538 10.573 0.0053 0.0934 0.2510 + 8255TIP3 H179388 2.046 8.494 10.595 0.3845 0.4447 -0.4363 + 8255TIP3 H279389 1.989 8.611 10.517 -0.8600 -0.4125 -0.8526 + 8256TIP3 OH279390 7.512 8.572 11.267 -0.8457 0.1979 0.1354 + 8256TIP3 H179391 7.585 8.595 11.325 -1.8697 -1.2913 2.1390 + 8256TIP3 H279392 7.447 8.641 11.281 -0.8350 0.1799 0.2709 + 8257TIP3 OH279393 8.598 9.847 10.785 0.0408 0.5590 0.1069 + 8257TIP3 H179394 8.666 9.794 10.743 0.2493 0.9842 -0.0925 + 8257TIP3 H279395 8.625 9.937 10.770 -0.6319 0.7313 -0.0793 + 8258TIP3 OH279396 9.593 9.836 13.775 -0.0957 0.0601 -0.2659 + 8258TIP3 H179397 9.583 9.776 13.848 0.8871 -0.4810 -0.5582 + 8258TIP3 H279398 9.674 9.884 13.794 0.5015 -0.5069 -1.2700 + 8259TIP3 OH279399 9.696 8.562 8.596 -0.2948 -0.3262 0.1634 + 8259TIP3 H179400 9.681 8.585 8.505 1.1762 1.3601 0.2990 + 8259TIP3 H279401 9.685 8.467 8.599 1.2632 -0.6554 -2.1308 + 8260TIP3 OH279402 6.808 4.342 9.677 -0.4146 0.1421 -0.0618 + 8260TIP3 H179403 6.757 4.372 9.602 0.1968 0.3598 -0.3904 + 8260TIP3 H279404 6.759 4.376 9.753 -0.1813 1.2861 -0.4058 + 8261TIP3 OH279405 11.175 3.122 9.069 -0.0030 -0.1713 0.1140 + 8261TIP3 H179406 11.098 3.178 9.061 -0.0724 -0.1723 0.6919 + 8261TIP3 H279407 11.142 3.034 9.054 0.1827 -0.0314 -1.2105 + 8262TIP3 OH279408 9.754 11.325 8.710 -0.2681 -0.3845 0.5422 + 8262TIP3 H179409 9.804 11.270 8.649 1.7241 1.4990 0.3398 + 8262TIP3 H279410 9.710 11.389 8.654 -0.8468 -0.4516 0.9134 + 8263TIP3 OH279411 2.298 9.277 14.547 0.0497 0.8509 -0.3958 + 8263TIP3 H179412 2.326 9.348 14.489 -1.6341 1.6731 -0.2769 + 8263TIP3 H279413 2.326 9.305 14.635 0.2927 0.8765 -0.4820 + 8264TIP3 OH279414 1.829 11.604 12.012 -0.2029 0.1445 -0.3020 + 8264TIP3 H179415 1.808 11.584 11.921 0.0774 -2.0143 0.0525 + 8264TIP3 H279416 1.823 11.520 12.057 1.0045 0.9135 1.4161 + 8265TIP3 OH279417 10.669 11.474 7.657 -0.4813 0.3743 0.6716 + 8265TIP3 H179418 10.616 11.438 7.587 1.3822 2.9871 -2.4099 + 8265TIP3 H279419 10.606 11.507 7.721 -2.2919 -1.5819 0.0148 + 8266TIP3 OH279420 0.993 6.072 10.688 0.0288 0.2780 -0.0403 + 8266TIP3 H179421 1.069 6.126 10.710 0.6371 -0.7097 0.3568 + 8266TIP3 H279422 0.922 6.135 10.674 1.4917 1.4452 -3.1230 + 8267TIP3 OH279423 3.309 8.422 13.887 0.0468 -0.1360 -0.0194 + 8267TIP3 H179424 3.268 8.371 13.817 -1.8686 -0.1853 1.0663 + 8267TIP3 H279425 3.402 8.425 13.864 -0.2007 -1.9222 -1.4472 + 8268TIP3 OH279426 0.586 1.920 11.893 0.1073 0.0570 -0.0915 + 8268TIP3 H179427 0.661 1.927 11.833 0.2564 -1.6847 -0.1618 + 8268TIP3 H279428 0.522 1.981 11.858 1.3300 1.2644 -0.2805 + 8269TIP3 OH279429 0.692 1.838 7.978 -0.0540 0.1035 -0.5200 + 8269TIP3 H179430 0.657 1.839 7.889 -0.8572 -0.1948 -0.2161 + 8269TIP3 H279431 0.712 1.746 7.994 -1.0929 -0.0469 0.0400 + 8270TIP3 OH279432 1.344 2.809 9.599 0.6297 -0.3264 0.4415 + 8270TIP3 H179433 1.367 2.804 9.506 1.2946 -0.4784 0.6089 + 8270TIP3 H279434 1.325 2.902 9.614 0.6691 -0.2771 0.1887 + 8271TIP3 OH279435 2.294 3.571 10.165 -0.0551 0.1429 -0.0238 + 8271TIP3 H179436 2.218 3.593 10.112 0.0933 0.1643 -0.2279 + 8271TIP3 H279437 2.307 3.647 10.222 0.2138 0.4193 -0.4483 + 8272TIP3 OH279438 8.443 5.708 13.084 0.3897 0.1319 0.3173 + 8272TIP3 H179439 8.529 5.669 13.069 0.1106 -0.0740 -0.8264 + 8272TIP3 H279440 8.420 5.750 13.000 -0.9127 -0.3848 0.3887 + 8273TIP3 OH279441 7.661 6.849 14.030 0.3240 -0.9013 0.2453 + 8273TIP3 H179442 7.620 6.852 14.116 0.8137 -5.9316 0.9268 + 8273TIP3 H279443 7.735 6.789 14.040 1.5733 -0.1953 -3.2847 + 8274TIP3 OH279444 7.612 7.237 8.874 -0.0449 -0.7787 0.2344 + 8274TIP3 H179445 7.591 7.176 8.945 1.3655 0.2148 1.5721 + 8274TIP3 H279446 7.552 7.310 8.887 0.4169 -0.4596 0.6181 + 8275TIP3 OH279447 4.571 1.098 10.100 0.0903 0.3323 -0.2814 + 8275TIP3 H179448 4.562 1.100 10.196 -0.2104 0.3336 -0.3084 + 8275TIP3 H279449 4.660 1.130 10.084 1.0661 -1.9850 0.1312 + 8276TIP3 OH279450 4.963 0.163 10.335 0.3378 0.2392 0.4795 + 8276TIP3 H179451 5.005 0.101 10.276 -1.8345 -0.3552 -0.5317 + 8276TIP3 H279452 4.982 0.249 10.298 1.5383 0.0622 0.6590 + 8277TIP3 OH279453 10.801 0.947 9.467 0.7056 0.0396 0.5404 + 8277TIP3 H179454 10.879 0.992 9.433 1.1149 -0.4358 0.8298 + 8277TIP3 H279455 10.804 0.963 9.561 0.0843 0.5708 0.4763 + 8278TIP3 OH279456 9.985 4.693 13.507 -0.1157 0.9219 0.2321 + 8278TIP3 H179457 9.908 4.738 13.471 1.5576 3.4789 -0.4658 + 8278TIP3 H279458 10.008 4.744 13.585 -0.7096 -1.5023 2.0752 + 8279TIP3 OH279459 1.398 8.942 11.522 0.6235 -0.4277 0.0179 + 8279TIP3 H179460 1.433 8.999 11.454 0.9326 2.3740 2.3513 + 8279TIP3 H279461 1.303 8.947 11.511 0.6758 -1.1022 -0.9660 + 8280TIP3 OH279462 0.312 4.826 8.762 0.0738 -0.0173 0.8916 + 8280TIP3 H179463 0.389 4.834 8.707 -0.2406 -1.0290 0.2763 + 8280TIP3 H279464 0.341 4.772 8.836 0.0325 -0.1258 0.8276 + 8281TIP3 OH279465 7.971 3.866 13.844 -0.5201 0.4579 -0.6431 + 8281TIP3 H179466 8.065 3.864 13.824 -0.0168 -2.2525 1.4486 + 8281TIP3 H279467 7.930 3.822 13.770 0.2381 -0.9094 -0.2947 + 8282TIP3 OH279468 10.881 2.070 13.677 -0.4544 0.4030 0.1035 + 8282TIP3 H179469 10.841 2.056 13.591 2.0853 -1.0272 -0.9629 + 8282TIP3 H279470 10.834 2.011 13.736 -1.9047 1.0337 -0.3848 + 8283TIP3 OH279471 4.292 2.309 9.067 -0.4170 0.5141 0.2504 + 8283TIP3 H179472 4.341 2.243 9.019 -0.5548 -0.3803 1.3049 + 8283TIP3 H279473 4.354 2.343 9.132 -1.2277 -0.8599 1.8168 + 8284TIP3 OH279474 11.068 0.901 7.208 0.2230 0.6791 0.1238 + 8284TIP3 H179475 11.068 0.806 7.216 2.3589 0.6256 0.1110 + 8284TIP3 H279476 11.140 0.930 7.264 1.0180 2.0778 -1.5268 + 8285TIP3 OH279477 10.934 4.483 9.917 0.3484 0.3506 0.2955 + 8285TIP3 H179478 10.965 4.417 9.979 -0.6192 1.5680 2.1863 + 8285TIP3 H279479 10.848 4.451 9.888 -1.4497 1.8970 3.3542 + 8286TIP3 OH279480 9.165 1.902 8.615 -0.3469 -0.0031 0.3716 + 8286TIP3 H179481 9.188 1.825 8.667 0.1423 -0.2315 -0.1741 + 8286TIP3 H279482 9.248 1.945 8.597 -0.6362 0.8297 0.9160 + 8287TIP3 OH279483 7.419 0.025 9.984 0.2828 0.0953 -0.0489 + 8287TIP3 H179484 7.325 0.030 9.970 0.2918 -0.6383 -0.4785 + 8287TIP3 H279485 7.454 0.104 9.944 -0.2038 0.6929 0.6933 + 8288TIP3 OH279486 9.381 9.430 10.928 -0.2887 -0.4996 -0.1500 + 8288TIP3 H179487 9.451 9.480 10.886 0.3038 1.0419 2.4564 + 8288TIP3 H279488 9.356 9.364 10.863 2.1203 0.2379 -1.9593 + 8289TIP3 OH279489 9.969 10.391 8.100 -0.5080 0.5829 -0.3177 + 8289TIP3 H179490 9.949 10.484 8.099 3.0311 1.5138 -0.4789 + 8289TIP3 H279491 9.943 10.361 8.187 1.8645 2.7886 1.3058 + 8290TIP3 OH279492 5.356 8.248 8.904 0.4124 -0.3203 0.5228 + 8290TIP3 H179493 5.340 8.282 8.992 1.2439 -2.1807 1.4668 + 8290TIP3 H279494 5.448 8.219 8.906 0.9865 1.1560 -1.5305 + 8291TIP3 OH279495 7.041 9.445 8.842 -0.2367 0.0113 0.6248 + 8291TIP3 H179496 7.003 9.357 8.834 -0.5800 0.1474 0.7415 + 8291TIP3 H279497 7.015 9.475 8.929 -2.7529 1.4328 -0.4860 + 8292TIP3 OH279498 8.082 9.171 14.433 1.1097 -0.4021 0.7530 + 8292TIP3 H179499 8.061 9.100 14.493 -0.4838 0.0671 0.7819 + 8292TIP3 H279500 8.131 9.234 14.485 0.0159 -0.1478 1.4996 + 8293TIP3 OH279501 0.628 4.637 10.220 0.7869 0.1162 0.1288 + 8293TIP3 H179502 0.697 4.617 10.282 0.6759 0.8628 0.5008 + 8293TIP3 H279503 0.637 4.731 10.202 2.3690 -0.4708 -2.8572 + 8294TIP3 OH279504 9.433 10.455 13.014 0.1308 -0.3152 0.1466 + 8294TIP3 H179505 9.449 10.364 13.039 0.6460 -0.1137 0.5694 + 8294TIP3 H279506 9.507 10.477 12.956 -0.2493 -0.3108 -0.3447 + 8295TIP3 OH279507 11.135 10.330 12.071 -0.6940 0.0206 -0.5912 + 8295TIP3 H179508 11.110 10.417 12.040 -1.8933 0.2638 0.9383 + 8295TIP3 H279509 11.112 10.330 12.164 -0.9176 -1.9982 -0.5972 + 8296TIP3 OH279510 3.695 1.114 11.914 -0.1648 -1.1754 0.6402 + 8296TIP3 H179511 3.727 1.024 11.907 -3.0283 -2.2555 0.4897 + 8296TIP3 H279512 3.745 1.162 11.848 1.9185 -2.4362 1.1992 + 8297TIP3 OH279513 7.086 4.795 13.084 0.6826 -0.2728 0.0087 + 8297TIP3 H179514 7.146 4.754 13.146 -0.7679 -1.2268 0.8315 + 8297TIP3 H279515 7.116 4.765 12.998 0.8654 -1.4390 0.4616 + 8298TIP3 OH279516 1.161 11.257 10.357 0.6705 -0.2206 0.3618 + 8298TIP3 H179517 1.255 11.263 10.372 0.5695 -1.3294 1.6846 + 8298TIP3 H279518 1.142 11.163 10.363 -0.2619 -0.2215 -1.7188 + 8299TIP3 OH279519 11.314 0.519 12.894 0.1989 0.0874 -0.0472 + 8299TIP3 H179520 11.341 0.584 12.829 0.1395 0.7228 0.5531 + 8299TIP3 H279521 11.239 0.474 12.853 -0.9684 1.6707 0.2637 + 8300TIP3 OH279522 5.125 8.609 13.498 -0.0528 -0.5734 0.1428 + 8300TIP3 H179523 5.106 8.517 13.482 -1.6426 -0.4252 1.0128 + 8300TIP3 H279524 5.186 8.634 13.429 -0.7820 -1.8900 -1.0033 + 8301TIP3 OH279525 1.012 9.821 14.794 0.2272 0.3286 0.2798 + 8301TIP3 H179526 0.923 9.853 14.775 -0.4994 -1.3585 0.6430 + 8301TIP3 H279527 1.027 9.844 14.886 0.1862 0.6303 0.2131 + 8302TIP3 OH279528 1.111 9.239 8.331 0.3797 -0.0942 0.2492 + 8302TIP3 H179529 1.163 9.225 8.410 -0.5775 0.2189 0.9526 + 8302TIP3 H279530 1.076 9.327 8.340 -2.1623 -1.0765 0.9643 + 8303TIP3 OH279531 4.407 8.151 9.711 -0.2813 0.3624 -0.0158 + 8303TIP3 H179532 4.367 8.238 9.705 1.5835 1.1901 -2.1405 + 8303TIP3 H279533 4.452 8.140 9.627 1.7775 -1.5224 1.2252 + 8304TIP3 OH279534 2.264 1.467 11.434 0.1432 0.1972 -0.3511 + 8304TIP3 H179535 2.354 1.438 11.450 -0.4545 -1.0006 1.1676 + 8304TIP3 H279536 2.231 1.407 11.368 -0.0182 -0.4435 0.2908 + 8305TIP3 OH279537 7.343 2.429 10.307 0.2776 0.2761 0.0415 + 8305TIP3 H179538 7.385 2.388 10.382 0.9668 -0.1534 -0.5653 + 8305TIP3 H279539 7.294 2.358 10.265 1.5178 0.0130 -1.0445 + 8306TIP3 OH279540 9.939 3.309 13.387 -0.0780 -0.2686 -0.4216 + 8306TIP3 H179541 9.889 3.232 13.415 -0.3777 0.0996 0.0678 + 8306TIP3 H279542 9.985 3.280 13.309 -0.2681 -0.9197 -0.2990 + 8307TIP3 OH279543 2.864 11.385 9.868 0.1410 -0.0676 -0.0246 + 8307TIP3 H179544 2.808 11.435 9.809 -1.1527 1.1076 2.0787 + 8307TIP3 H279545 2.953 11.402 9.837 -0.3048 2.9430 0.1019 + 8308TIP3 OH279546 7.998 8.643 8.061 -0.3148 0.2128 0.4487 + 8308TIP3 H179547 7.986 8.717 8.001 -2.1815 0.0252 0.5307 + 8308TIP3 H279548 8.092 8.623 8.056 -0.3991 0.1221 -2.5070 + 8309TIP3 OH279549 2.553 7.331 7.621 -0.1687 0.7221 0.2509 + 8309TIP3 H179550 2.586 7.370 7.540 -0.9629 0.1899 -0.3296 + 8309TIP3 H279551 2.558 7.403 7.685 0.5311 1.1214 -0.2329 + 8310TIP3 OH279552 4.805 4.528 9.548 0.3674 0.7692 -0.2207 + 8310TIP3 H179553 4.738 4.595 9.559 -1.6661 -0.9478 -1.3815 + 8310TIP3 H279554 4.887 4.577 9.539 -0.7277 2.9626 0.9905 + 8311TIP3 OH279555 2.373 10.357 14.112 -0.4245 0.7976 -0.7126 + 8311TIP3 H179556 2.380 10.451 14.131 -1.6650 0.6976 0.3454 + 8311TIP3 H279557 2.329 10.320 14.188 -0.3660 -0.5828 -1.3233 + 8312TIP3 OH279558 11.401 0.247 8.184 0.1661 0.9750 0.2521 + 8312TIP3 H179559 11.364 0.161 8.164 -3.0629 2.2663 0.1397 + 8312TIP3 H279560 11.390 0.256 8.279 2.1818 0.6271 0.5742 + 8313TIP3 OH279561 8.568 5.623 9.686 -0.5680 -0.7007 -0.2145 + 8313TIP3 H179562 8.558 5.706 9.732 -1.4534 -1.3672 0.8486 + 8313TIP3 H279563 8.661 5.617 9.665 -0.7166 1.2686 -1.7311 + 8314TIP3 OH279564 9.180 10.220 12.033 0.1439 -0.4355 -0.1970 + 8314TIP3 H179565 9.209 10.191 11.947 -2.2792 0.0142 -1.2287 + 8314TIP3 H279566 9.226 10.302 12.047 1.6026 -1.1761 -0.4029 + 8315TIP3 OH279567 7.032 2.430 9.125 0.2204 0.2756 0.0967 + 8315TIP3 H179568 6.962 2.495 9.122 -0.1336 -0.0198 1.5212 + 8315TIP3 H279569 7.020 2.384 9.208 1.3581 -0.6209 -0.2015 + 8316TIP3 OH279570 7.052 2.057 11.662 0.2997 0.2101 -0.0108 + 8316TIP3 H179571 7.039 2.141 11.707 -2.6124 -1.2374 2.1615 + 8316TIP3 H279572 7.051 1.992 11.731 0.6108 -1.7941 -1.7985 + 8317TIP3 OH279573 6.593 1.363 8.707 0.1745 -0.3939 -0.0418 + 8317TIP3 H179574 6.656 1.350 8.636 0.8526 0.0297 0.4723 + 8317TIP3 H279575 6.549 1.278 8.715 -0.7734 -0.1030 -1.7592 + 8318TIP3 OH279576 11.272 3.421 9.133 -0.3546 0.1531 -0.0617 + 8318TIP3 H179577 11.180 3.413 9.108 0.1496 -1.4328 -1.6825 + 8318TIP3 H279578 11.295 3.335 9.167 0.7572 0.2358 -0.5689 + 8319TIP3 OH279579 1.840 0.146 14.131 -0.4228 0.2410 -0.3973 + 8319TIP3 H179580 1.847 0.117 14.040 1.9613 -3.7777 0.8277 + 8319TIP3 H279581 1.759 0.106 14.162 -0.3251 0.1250 -0.2929 + 8320TIP3 OH279582 2.678 10.235 10.956 0.5673 0.6009 0.2842 + 8320TIP3 H179583 2.637 10.318 10.933 -0.3760 -0.2088 -1.1807 + 8320TIP3 H279584 2.716 10.249 11.042 -1.0918 2.0230 0.8335 + 8321TIP3 OH279585 10.561 6.447 11.133 0.1137 -0.5412 0.2830 + 8321TIP3 H179586 10.588 6.421 11.045 0.5482 -0.5138 0.4038 + 8321TIP3 H279587 10.644 6.464 11.179 -0.1624 1.5977 0.0467 + 8322TIP3 OH279588 4.114 10.823 12.179 -0.3779 -0.0243 -0.0945 + 8322TIP3 H179589 4.072 10.766 12.243 -0.3446 1.4897 1.3714 + 8322TIP3 H279590 4.086 10.911 12.204 1.5101 0.8175 -0.7216 + 8323TIP3 OH279591 1.988 1.602 9.284 0.4051 -0.2076 -0.6006 + 8323TIP3 H179592 1.973 1.655 9.362 2.4539 -1.6354 0.8689 + 8323TIP3 H279593 2.051 1.652 9.233 1.6605 -0.7610 0.3553 + 8324TIP3 OH279594 9.310 4.401 10.318 0.5597 -0.1272 -0.5526 + 8324TIP3 H179595 9.262 4.432 10.241 0.0581 1.8164 0.4779 + 8324TIP3 H279596 9.275 4.314 10.335 -2.1640 0.9166 -0.2779 + 8325TIP3 OH279597 2.806 9.330 12.828 0.0699 0.2821 -0.1899 + 8325TIP3 H179598 2.726 9.322 12.776 -0.4190 -1.8271 0.7752 + 8325TIP3 H279599 2.779 9.375 12.908 0.1177 0.6066 -0.3535 + 8326TIP3 OH279600 10.427 4.838 10.885 0.4983 -0.4614 0.4330 + 8326TIP3 H179601 10.462 4.799 10.805 0.3007 -1.6057 0.8752 + 8326TIP3 H279602 10.485 4.806 10.954 0.3975 0.1435 0.7974 + 8327TIP3 OH279603 4.779 5.172 9.703 0.1016 -0.2205 0.0658 + 8327TIP3 H179604 4.814 5.250 9.661 -2.9137 0.6122 -1.1462 + 8327TIP3 H279605 4.795 5.101 9.641 0.0279 0.0557 -0.2682 + 8328TIP3 OH279606 9.239 4.102 11.250 -0.0071 -0.6996 0.2853 + 8328TIP3 H179607 9.216 4.041 11.320 -1.8062 0.3516 0.6722 + 8328TIP3 H279608 9.249 4.186 11.293 0.1234 -0.2752 -0.5581 + 8329TIP3 OH279609 2.522 5.976 10.165 -0.2018 -0.0551 0.1978 + 8329TIP3 H179610 2.504 5.885 10.190 -0.8271 -0.1789 -0.6506 + 8329TIP3 H279611 2.610 5.972 10.126 -0.8941 -0.6361 -1.3931 + 8330TIP3 OH279612 11.487 4.804 9.505 -0.0668 0.4861 0.2456 + 8330TIP3 H179613 11.492 4.894 9.473 -1.2455 1.2455 2.0769 + 8330TIP3 H279614 11.509 4.809 9.598 -1.9056 -0.7983 0.8236 + 8331TIP3 OH279615 7.020 2.629 12.813 0.1554 -0.0506 0.1224 + 8331TIP3 H179616 7.039 2.561 12.879 -0.6000 0.3758 0.7991 + 8331TIP3 H279617 7.057 2.709 12.851 -0.9679 0.3498 0.4083 + 8332TIP3 OH279618 10.518 3.220 8.194 -0.5772 -0.1252 1.1682 + 8332TIP3 H179619 10.486 3.307 8.216 -0.8277 -0.2553 1.3309 + 8332TIP3 H279620 10.466 3.161 8.249 0.6164 -0.2750 2.1903 + 8333TIP3 OH279621 6.303 9.272 10.855 0.1879 0.3866 -0.2436 + 8333TIP3 H179622 6.309 9.366 10.873 0.9103 0.3108 -0.0489 + 8333TIP3 H279623 6.325 9.231 10.939 -4.1320 -0.0088 0.9130 + 8334TIP3 OH279624 5.685 3.419 13.234 0.3597 -0.0003 0.8601 + 8334TIP3 H179625 5.691 3.326 13.254 1.2931 -0.0504 0.4078 + 8334TIP3 H279626 5.608 3.427 13.177 0.1285 -0.4529 1.1096 + 8335TIP3 OH279627 7.113 0.080 14.438 0.3728 0.0870 -0.0592 + 8335TIP3 H179628 7.037 0.064 14.494 -0.3240 -3.1735 -1.7403 + 8335TIP3 H279629 7.077 0.115 14.357 0.3407 -2.6997 -1.3726 + 8336TIP3 OH279630 1.406 9.152 10.698 0.3358 -0.6602 0.6811 + 8336TIP3 H179631 1.433 9.093 10.627 -1.1206 -2.1096 1.2676 + 8336TIP3 H279632 1.344 9.212 10.656 -0.1366 -1.1973 0.5917 + 8337TIP3 OH279633 10.599 2.268 8.261 0.2501 -0.9671 -0.1713 + 8337TIP3 H179634 10.681 2.306 8.231 1.2976 -2.9081 0.1324 + 8337TIP3 H279635 10.549 2.343 8.294 0.6637 0.6623 -2.9855 + 8338TIP3 OH279636 9.170 8.235 14.735 0.2748 0.7008 -0.3385 + 8338TIP3 H179637 9.223 8.206 14.809 -1.6987 0.7471 1.1679 + 8338TIP3 H279638 9.153 8.155 14.685 -0.6404 0.1354 0.8198 + 8339TIP3 OH279639 7.449 2.005 12.620 0.3538 0.0384 0.1835 + 8339TIP3 H179640 7.405 2.078 12.577 -0.7499 -0.4013 0.5347 + 8339TIP3 H279641 7.379 1.942 12.637 0.9273 -0.2222 1.7478 + 8340TIP3 OH279642 8.603 2.131 12.982 -0.2313 0.2958 -0.0355 + 8340TIP3 H179643 8.673 2.133 12.917 0.1654 0.0589 0.3726 + 8340TIP3 H279644 8.526 2.166 12.937 -0.0934 -0.3442 -0.7711 + 8341TIP3 OH279645 7.475 3.102 11.812 -0.8210 0.0481 0.6221 + 8341TIP3 H179646 7.548 3.155 11.781 -0.9218 -0.8086 -1.2162 + 8341TIP3 H279647 7.443 3.147 11.890 0.6736 1.2827 0.5512 + 8342TIP3 OH279648 7.785 8.152 10.373 0.0774 0.8281 -0.2972 + 8342TIP3 H179649 7.791 8.168 10.467 0.9260 0.1838 -0.2303 + 8342TIP3 H279650 7.798 8.239 10.334 -0.2449 1.0927 0.1704 + 8343TIP3 OH279651 3.707 0.050 11.731 -0.0003 0.1217 -0.1754 + 8343TIP3 H179652 3.622 0.059 11.775 -0.2271 0.1093 -0.6076 + 8343TIP3 H279653 3.686 0.014 11.645 0.2598 1.6743 -0.9427 + 8344TIP3 OH279654 9.607 11.037 11.619 0.3505 0.5077 0.2858 + 8344TIP3 H179655 9.569 10.977 11.555 0.8346 -1.6398 1.8792 + 8344TIP3 H279656 9.662 11.096 11.567 -0.7585 0.0904 -1.4364 + 8345TIP3 OH279657 0.275 1.867 13.761 -0.0578 -0.2947 -0.5700 + 8345TIP3 H179658 0.313 1.925 13.696 2.6749 -1.3566 -0.0532 + 8345TIP3 H279659 0.285 1.779 13.724 -2.8490 -0.6287 -0.7433 + 8346TIP3 OH279660 5.895 3.026 12.399 -0.1098 -0.1501 0.8498 + 8346TIP3 H179661 5.855 3.064 12.478 0.9295 1.9614 0.4277 + 8346TIP3 H279662 5.989 3.039 12.412 0.0902 -0.0442 -0.6278 + 8347TIP3 OH279663 11.522 0.710 9.555 0.4393 0.2335 0.2259 + 8347TIP3 H179664 11.542 0.710 9.649 -0.1444 2.1411 0.3800 + 8347TIP3 H279665 11.497 0.800 9.536 0.9574 -0.0280 -1.8708 + 8348TIP3 OH279666 11.375 9.391 7.351 -0.7204 0.4921 -0.4620 + 8348TIP3 H179667 11.433 9.462 7.325 -0.8640 1.0300 0.6299 + 8348TIP3 H279668 11.364 9.402 7.446 0.5334 -1.9260 0.0557 + 8349TIP3 OH279669 0.533 8.632 10.071 -0.0267 -0.8050 0.1310 + 8349TIP3 H179670 0.453 8.657 10.026 -0.3921 -2.7416 -0.3770 + 8349TIP3 H279671 0.582 8.714 10.080 -2.5091 0.6392 1.4720 + 8350TIP3 OH279672 9.019 0.486 12.881 -0.2889 -0.2734 -0.3938 + 8350TIP3 H179673 8.957 0.414 12.892 -0.6277 0.0266 -0.3363 + 8350TIP3 H279674 9.077 0.479 12.957 -1.8300 0.9988 0.9933 + 8351TIP3 OH279675 3.273 3.406 13.778 0.0766 0.6071 0.0840 + 8351TIP3 H179676 3.180 3.407 13.756 0.2898 -2.1677 -1.3740 + 8351TIP3 H279677 3.277 3.355 13.859 0.4325 -0.5506 -0.6521 + 8352TIP3 OH279678 10.835 2.622 13.408 0.2639 0.3581 0.2506 + 8352TIP3 H179679 10.903 2.635 13.342 -0.2869 -0.2454 -0.4445 + 8352TIP3 H279680 10.821 2.709 13.445 2.2771 0.3116 1.2920 + 8353TIP3 OH279681 7.199 4.642 8.451 0.0615 0.7409 0.2113 + 8353TIP3 H179682 7.272 4.581 8.457 -0.0579 0.6175 0.4450 + 8353TIP3 H279683 7.199 4.687 8.536 -1.0677 -0.3283 0.8083 + 8354TIP3 OH279684 2.686 6.902 13.131 -0.2250 0.3104 -0.2595 + 8354TIP3 H179685 2.702 6.968 13.064 -2.0107 2.1386 0.9997 + 8354TIP3 H279686 2.718 6.820 13.092 0.5959 1.6126 -2.5181 + 8355TIP3 OH279687 7.338 1.117 10.960 0.1876 -0.8598 0.5808 + 8355TIP3 H179688 7.292 1.073 11.031 -0.7599 1.9675 1.8858 + 8355TIP3 H279689 7.418 1.152 11.001 0.1846 -0.1354 -0.0025 + 8356TIP3 OH279690 7.648 11.043 11.548 0.6415 0.1824 0.0182 + 8356TIP3 H179691 7.636 11.137 11.540 0.1107 0.0459 -1.0592 + 8356TIP3 H279692 7.606 11.019 11.630 -1.0506 0.6111 -0.6766 + 8357TIP3 OH279693 4.027 11.556 12.230 -0.1268 1.1477 0.1621 + 8357TIP3 H179694 3.987 11.640 12.206 1.3491 1.3753 -1.7074 + 8357TIP3 H279695 4.027 11.506 12.149 -1.3319 -0.8788 1.3274 + 8358TIP3 OH279696 9.427 10.218 9.382 -0.0480 -0.1482 -0.2514 + 8358TIP3 H179697 9.406 10.252 9.296 0.1995 -1.1967 -0.7392 + 8358TIP3 H279698 9.503 10.270 9.410 1.2555 -1.2370 -1.6095 + 8359TIP3 OH279699 3.311 9.340 12.113 0.2571 -0.4774 0.0992 + 8359TIP3 H179700 3.373 9.357 12.042 0.8814 1.9138 1.1017 + 8359TIP3 H279701 3.366 9.321 12.189 -0.2889 -0.1429 0.5867 + 8360TIP3 OH279702 10.200 11.345 8.276 -0.0187 -0.0229 -0.1248 + 8360TIP3 H179703 10.105 11.342 8.284 0.1333 -0.2473 2.4250 + 8360TIP3 H279704 10.222 11.437 8.283 -0.0320 0.0346 -0.7703 + 8361TIP3 OH279705 4.114 5.834 7.919 0.1085 0.8854 0.2093 + 8361TIP3 H179706 4.059 5.869 7.848 0.7288 -1.2462 -1.4603 + 8361TIP3 H279707 4.101 5.739 7.913 1.3889 0.5575 1.9937 + 8362TIP3 OH279708 11.140 2.684 10.730 -0.0092 -0.1435 0.3791 + 8362TIP3 H179709 11.176 2.733 10.656 -0.5554 1.5686 1.1731 + 8362TIP3 H279710 11.216 2.643 10.771 0.4264 -0.2797 -0.5429 + 8363TIP3 OH279711 11.061 2.407 7.492 -0.3753 -0.2722 0.4956 + 8363TIP3 H179712 11.038 2.491 7.531 3.1086 -0.1267 2.6254 + 8363TIP3 H279713 11.054 2.343 7.564 0.7283 -1.0541 -0.0494 + 8364TIP3 OH279714 5.530 2.020 8.756 -0.4866 0.2584 -0.4548 + 8364TIP3 H179715 5.498 2.020 8.846 1.4824 2.4895 0.3528 + 8364TIP3 H279716 5.456 2.051 8.704 -1.4309 -0.3635 0.4916 + 8365TIP3 OH279717 6.226 9.115 12.130 -0.2524 -0.1435 0.1324 + 8365TIP3 H179718 6.307 9.163 12.149 -0.3020 0.0050 -0.0301 + 8365TIP3 H279719 6.183 9.106 12.215 0.0572 -0.4492 0.2611 + 8366TIP3 OH279720 7.929 5.376 12.086 0.0329 -0.3198 0.8745 + 8366TIP3 H179721 7.853 5.373 12.028 0.5799 -0.3069 0.1488 + 8366TIP3 H279722 7.984 5.304 12.058 1.2797 0.9168 -0.0131 + 8367TIP3 OH279723 9.244 3.128 13.654 0.4043 0.1849 0.3808 + 8367TIP3 H179724 9.188 3.074 13.710 -0.5614 -0.5095 -1.1936 + 8367TIP3 H279725 9.330 3.086 13.657 -0.4851 -1.9590 -1.3713 + 8368TIP3 OH279726 0.756 9.106 8.174 0.4902 0.1542 -0.0791 + 8368TIP3 H179727 0.774 9.013 8.162 0.3246 0.1737 -0.4900 + 8368TIP3 H279728 0.713 9.111 8.260 -2.4369 -0.5632 -1.3809 + 8369TIP3 OH279729 2.475 8.187 10.323 0.2292 -0.1346 -0.5522 + 8369TIP3 H179730 2.418 8.155 10.393 0.6876 0.0358 -0.0940 + 8369TIP3 H279731 2.563 8.161 10.349 0.3199 -0.8488 -1.5094 + 8370TIP3 OH279732 3.234 2.673 13.757 0.0651 -0.2660 0.1476 + 8370TIP3 H179733 3.219 2.668 13.852 -0.8247 -0.4297 0.0089 + 8370TIP3 H279734 3.150 2.702 13.722 0.4950 0.1143 -0.5633 + 8371TIP3 OH279735 5.741 6.458 11.660 0.1263 0.0768 -0.1826 + 8371TIP3 H179736 5.742 6.544 11.702 -1.3409 0.0279 -0.0128 + 8371TIP3 H279737 5.772 6.398 11.729 0.8039 0.4038 -0.1914 + 8372TIP3 OH279738 8.717 0.147 8.293 -0.9309 -0.3301 0.1857 + 8372TIP3 H179739 8.712 0.157 8.198 1.3998 -0.1659 0.0266 + 8372TIP3 H279740 8.734 0.054 8.307 -3.0603 -0.7098 0.5950 + 8373TIP3 OH279741 2.781 5.773 12.275 -0.7785 0.2272 0.0605 + 8373TIP3 H179742 2.871 5.784 12.305 -0.7294 0.5596 -0.2088 + 8373TIP3 H279743 2.776 5.823 12.194 -1.3056 0.5116 0.2652 + 8374TIP3 OH279744 0.989 10.134 13.326 -0.4795 0.4114 -0.5527 + 8374TIP3 H179745 0.964 10.212 13.375 -1.8812 -0.0284 -0.5126 + 8374TIP3 H279746 1.081 10.147 13.305 -0.3842 1.5348 0.4501 + 8375TIP3 OH279747 7.001 3.057 13.135 0.0051 0.4353 -0.7250 + 8375TIP3 H179748 6.906 3.068 13.127 -0.0040 0.4941 -0.5464 + 8375TIP3 H279749 7.038 3.120 13.074 -0.0470 1.4672 0.2803 + 8376TIP3 OH279750 4.677 5.366 12.237 -0.0712 0.3585 -0.9887 + 8376TIP3 H179751 4.618 5.441 12.251 -1.0579 -0.4006 -0.9482 + 8376TIP3 H279752 4.743 5.399 12.176 0.6639 1.8468 0.5180 + 8377TIP3 OH279753 6.796 4.118 14.876 -0.0955 -0.3462 -0.3010 + 8377TIP3 H179754 6.793 4.032 14.834 0.5443 -0.4619 -0.1275 + 8377TIP3 H279755 6.741 4.108 14.954 -0.1004 -0.5684 -0.3323 + 8378TIP3 OH279756 0.329 2.146 8.614 -0.2411 -0.0531 -0.7757 + 8378TIP3 H179757 0.354 2.235 8.638 -0.2603 -0.1069 -0.5581 + 8378TIP3 H279758 0.379 2.128 8.534 0.9848 -0.4196 0.0482 + 8379TIP3 OH279759 9.813 5.540 10.981 0.3903 -0.1854 0.3074 + 8379TIP3 H179760 9.749 5.536 10.910 -0.2743 0.5475 0.8526 + 8379TIP3 H279761 9.832 5.633 10.991 0.2083 -0.2455 1.3137 + 8380TIP3 OH279762 8.191 8.290 11.692 -0.1458 0.0572 -0.0080 + 8380TIP3 H179763 8.188 8.307 11.786 1.2764 1.7463 -0.2305 + 8380TIP3 H279764 8.276 8.249 11.678 0.3464 1.2920 -0.7498 + 8381TIP3 OH279765 2.255 9.140 12.830 0.1680 0.0387 -0.1762 + 8381TIP3 H179766 2.286 9.100 12.911 -0.6122 1.3640 0.8145 + 8381TIP3 H279767 2.274 9.234 12.840 -2.1462 0.5952 -0.4283 + 8382TIP3 OH279768 5.408 7.914 14.314 0.6140 -0.0014 -0.2042 + 8382TIP3 H179769 5.364 7.922 14.399 0.0638 -0.3374 -0.4505 + 8382TIP3 H279770 5.450 7.828 14.316 0.4999 -0.0594 -0.3222 + 8383TIP3 OH279771 10.065 0.032 14.825 -0.7446 -0.5511 -0.0391 + 8383TIP3 H179772 10.039 -0.060 14.831 -1.7786 -0.4128 -1.7589 + 8383TIP3 H279773 10.046 0.067 14.912 0.3545 -2.1038 0.8818 + 8384TIP3 OH279774 10.881 1.853 14.894 0.6272 -0.3779 -0.2830 + 8384TIP3 H179775 10.802 1.818 14.935 -0.3547 -0.0023 -1.7593 + 8384TIP3 H279776 10.852 1.935 14.853 1.3040 -1.1511 -2.4449 + 8385TIP3 OH279777 3.160 8.464 10.098 0.0949 -0.4651 0.2948 + 8385TIP3 H179778 3.169 8.544 10.046 -1.7353 -0.9612 -0.8687 + 8385TIP3 H279779 3.084 8.480 10.154 -0.2284 -1.3310 0.1249 + 8386TIP3 OH279780 9.918 5.953 9.240 0.2620 0.2645 -0.5839 + 8386TIP3 H179781 9.903 5.999 9.157 -2.4841 -0.7040 -0.7329 + 8386TIP3 H279782 9.831 5.948 9.280 1.1180 -1.3980 1.2115 + 8387TIP3 OH279783 9.770 6.017 14.776 -0.1767 0.1809 -0.3481 + 8387TIP3 H179784 9.798 6.078 14.845 -0.7862 0.1576 -0.0754 + 8387TIP3 H279785 9.814 5.935 14.797 -1.2700 -0.1697 0.7082 + 8388TIP3 OH279786 0.877 3.676 13.716 -0.1360 -0.0717 0.2766 + 8388TIP3 H179787 0.790 3.652 13.747 0.5602 -1.6344 1.0926 + 8388TIP3 H279788 0.889 3.627 13.635 -0.2802 0.7100 -0.2331 + 8389TIP3 OH279789 1.069 0.896 14.345 0.0072 -0.3946 0.0154 + 8389TIP3 H179790 1.144 0.842 14.320 0.3765 -0.1001 0.4795 + 8389TIP3 H279791 1.073 0.972 14.286 0.8270 0.2564 0.8930 + 8390TIP3 OH279792 10.634 4.518 8.061 0.4397 0.0376 -0.3568 + 8390TIP3 H179793 10.606 4.546 7.974 2.1941 1.5079 -0.5127 + 8390TIP3 H279794 10.715 4.568 8.078 0.6286 -0.8562 1.7471 + 8391TIP3 OH279795 11.238 2.423 9.378 -0.1184 -0.0605 -0.2937 + 8391TIP3 H179796 11.311 2.473 9.343 0.6347 -1.3774 -0.6859 + 8391TIP3 H279797 11.275 2.337 9.398 -1.1942 -0.2518 1.0440 + 8392TIP3 OH279798 5.052 9.722 14.176 0.1904 -0.8700 -0.0908 + 8392TIP3 H179799 5.133 9.694 14.218 0.2139 -2.2309 -0.9783 + 8392TIP3 H279800 4.987 9.722 14.246 0.5912 -1.4518 0.2887 + 8393TIP3 OH279801 8.796 1.967 12.180 -0.2274 0.3893 -0.1993 + 8393TIP3 H179802 8.889 1.990 12.175 -0.0408 -0.3180 -0.0652 + 8393TIP3 H279803 8.769 1.959 12.089 -0.0857 0.3136 -0.2350 + 8394TIP3 OH279804 6.952 5.145 12.378 -0.0949 -0.3315 0.4886 + 8394TIP3 H179805 6.906 5.124 12.459 -0.5173 -0.6723 0.1707 + 8394TIP3 H279806 7.039 5.107 12.389 0.0131 0.0499 0.9757 + 8395TIP3 OH279807 2.235 4.501 14.346 -0.8267 -0.0742 0.5105 + 8395TIP3 H179808 2.309 4.544 14.390 0.1926 -0.9688 -0.2979 + 8395TIP3 H279809 2.168 4.570 14.341 0.7594 1.4780 -0.7588 + 8396TIP3 OH279810 5.508 10.606 14.278 -0.0196 0.3593 0.2553 + 8396TIP3 H179811 5.489 10.577 14.368 0.2114 -1.3066 -0.2048 + 8396TIP3 H279812 5.593 10.566 14.258 -0.2536 0.3962 -0.8432 + 8397TIP3 OH279813 11.231 9.081 14.554 -0.1133 -0.6153 0.1391 + 8397TIP3 H179814 11.262 9.069 14.465 -0.4359 1.8586 -0.3708 + 8397TIP3 H279815 11.307 9.116 14.601 0.2452 -2.4932 1.0451 + 8398TIP3 OH279816 0.078 8.089 11.526 -0.4985 -0.0403 -0.1529 + 8398TIP3 H179817 0.125 8.006 11.531 -0.9167 -0.2620 0.2219 + 8398TIP3 H279818 0.026 8.083 11.446 0.7075 0.5356 -1.0019 + 8399TIP3 OH279819 2.621 3.341 11.767 -0.2698 0.1374 -0.1901 + 8399TIP3 H179820 2.652 3.421 11.809 -2.1274 0.3423 0.8888 + 8399TIP3 H279821 2.671 3.271 11.807 -1.4899 0.3998 1.9134 + 8400TIP3 OH279822 7.515 2.432 9.215 -0.3983 -0.9635 -0.9578 + 8400TIP3 H179823 7.521 2.524 9.190 0.0573 -0.9077 -0.6597 + 8400TIP3 H279824 7.443 2.397 9.162 -0.5401 -0.4508 -1.1093 + 8401TIP3 OH279825 1.617 5.954 11.903 -0.7265 0.2463 0.1388 + 8401TIP3 H179826 1.618 6.050 11.894 0.2767 0.2713 0.4097 + 8401TIP3 H279827 1.661 5.937 11.986 1.6407 -0.5519 -1.1766 + 8402TIP3 OH279828 10.598 11.195 15.399 0.3236 0.0646 -0.4564 + 8402TIP3 H179829 10.679 11.199 15.450 0.3885 -1.1205 -0.4255 + 8402TIP3 H279830 10.623 11.146 15.320 0.0240 1.1240 -1.2295 + 8403TIP3 OH279831 0.511 1.301 9.707 0.4762 0.7825 -0.3147 + 8403TIP3 H179832 0.590 1.333 9.665 0.4749 2.2104 0.7131 + 8403TIP3 H279833 0.441 1.357 9.673 0.3066 1.2069 0.7188 + 8404TIP3 OH279834 5.490 4.712 10.687 0.2006 -0.5235 -0.1245 + 8404TIP3 H179835 5.414 4.665 10.653 -0.7987 -0.5996 2.0514 + 8404TIP3 H279836 5.526 4.654 10.754 0.9467 0.3950 0.2943 + 8405TIP3 OH279837 3.595 7.159 10.859 0.4510 0.5104 0.2674 + 8405TIP3 H179838 3.567 7.242 10.819 1.4099 -0.8456 -3.6192 + 8405TIP3 H279839 3.676 7.137 10.814 2.5951 -0.5972 4.1869 + 8406TIP3 OH279840 10.608 5.153 8.197 -0.2118 -0.2153 0.0780 + 8406TIP3 H179841 10.638 5.072 8.237 0.3733 0.2078 0.5209 + 8406TIP3 H279842 10.594 5.132 8.105 0.6814 -0.6271 0.0303 + 8407TIP3 OH279843 8.719 10.386 10.710 -0.0887 0.6955 0.1087 + 8407TIP3 H179844 8.740 10.468 10.665 -0.8326 1.7195 1.5369 + 8407TIP3 H279845 8.624 10.388 10.719 -0.1419 -0.4771 -0.0793 + 8408TIP3 OH279846 0.964 1.716 11.501 -0.1070 0.3412 -0.1376 + 8408TIP3 H179847 0.902 1.693 11.570 0.5483 -0.5739 0.1698 + 8408TIP3 H279848 1.047 1.731 11.547 -0.0369 1.3546 -0.5637 + 8409TIP3 OH279849 9.406 1.193 7.871 0.3856 0.1867 -0.2496 + 8409TIP3 H179850 9.365 1.173 7.787 0.4287 2.6702 -0.9326 + 8409TIP3 H279851 9.500 1.184 7.855 0.3394 -0.6143 -0.0885 + 8410TIP3 OH279852 7.384 4.257 9.177 0.3675 -0.0757 -0.2724 + 8410TIP3 H179853 7.337 4.287 9.099 1.3996 -1.1283 -1.3294 + 8410TIP3 H279854 7.379 4.331 9.238 0.2915 1.1080 -1.6601 + 8411TIP3 OH279855 8.747 11.193 8.272 0.3372 0.0508 0.2635 + 8411TIP3 H179856 8.837 11.216 8.250 0.1658 1.4886 0.9909 + 8411TIP3 H279857 8.752 11.157 8.360 0.2917 -0.6062 0.0051 + 8412TIP3 OH279858 0.374 2.156 9.799 0.2785 0.1709 0.1791 + 8412TIP3 H179859 0.402 2.182 9.711 1.1233 -0.3505 0.2821 + 8412TIP3 H279860 0.317 2.081 9.784 0.3315 0.1513 0.0709 + 8413TIP3 OH279861 2.352 9.733 13.950 0.1906 -0.7981 0.6582 + 8413TIP3 H179862 2.373 9.651 13.906 -0.2740 -1.2957 1.3386 + 8413TIP3 H279863 2.432 9.785 13.943 0.7988 -1.6573 0.9897 + 8414TIP3 OH279864 10.371 1.398 13.526 0.2253 0.4053 0.4147 + 8414TIP3 H179865 10.323 1.408 13.608 0.7289 -0.3616 0.8130 + 8414TIP3 H279866 10.323 1.452 13.464 0.1290 1.4224 1.3289 + 8415TIP3 OH279867 0.643 7.647 9.550 -0.1986 0.7585 0.0167 + 8415TIP3 H179868 0.650 7.553 9.531 -0.9723 1.2098 -3.1649 + 8415TIP3 H279869 0.668 7.655 9.642 -1.1615 -2.6754 0.7272 + 8416TIP3 OH279870 10.567 4.335 9.053 0.5074 -0.2585 0.7041 + 8416TIP3 H179871 10.573 4.315 9.147 0.9977 0.3851 0.8138 + 8416TIP3 H279872 10.492 4.284 9.023 0.8186 -1.0895 1.2825 + 8417TIP3 OH279873 0.119 1.794 14.449 0.6097 -0.1521 0.0234 + 8417TIP3 H179874 0.148 1.797 14.357 -0.5035 0.5228 -0.3332 + 8417TIP3 H279875 0.137 1.882 14.483 2.0832 -0.7339 0.8236 + 8418TIP3 OH279876 3.476 0.602 10.078 -0.0190 -0.2044 -0.5704 + 8418TIP3 H179877 3.547 0.647 10.033 -0.7338 1.4467 -0.1131 + 8418TIP3 H279878 3.438 0.668 10.136 -1.4640 -1.2428 -0.2704 + 8419TIP3 OH279879 7.270 9.537 8.689 0.0193 0.4031 -0.0274 + 8419TIP3 H179880 7.239 9.498 8.771 1.0258 -1.9013 -0.6811 + 8419TIP3 H279881 7.192 9.540 8.634 0.0566 -1.5272 -0.2433 + 8420TIP3 OH279882 9.981 0.311 11.613 -0.2712 -0.4416 0.5363 + 8420TIP3 H179883 9.894 0.306 11.653 -0.4790 -0.3800 0.1116 + 8420TIP3 H279884 9.976 0.389 11.557 -0.3159 -1.0436 -0.3328 + 8421TIP3 OH279885 1.307 8.846 13.710 0.3055 -0.1574 -0.1039 + 8421TIP3 H179886 1.215 8.857 13.734 0.0495 -2.7955 0.4510 + 8421TIP3 H279887 1.355 8.859 13.791 0.3577 0.5070 -0.2402 + 8422TIP3 OH279888 11.319 3.302 9.929 0.0793 -0.4345 0.3149 + 8422TIP3 H179889 11.366 3.380 9.899 0.3902 -0.2013 1.3554 + 8422TIP3 H279890 11.277 3.267 9.850 1.1765 -0.0783 -0.4524 + 8423TIP3 OH279891 9.575 8.921 10.855 -0.3873 -0.5115 0.3411 + 8423TIP3 H179892 9.485 8.895 10.876 -0.1299 -2.3552 -0.6791 + 8423TIP3 H279893 9.569 8.960 10.768 -0.1763 -0.6928 0.2470 + 8424TIP3 OH279894 4.098 9.335 9.047 -0.2996 0.3503 0.7198 + 8424TIP3 H179895 4.036 9.406 9.061 0.8497 1.0328 2.9419 + 8424TIP3 H279896 4.058 9.260 9.092 -0.8836 -0.0722 -0.4652 + 8425TIP3 OH279897 5.812 3.660 14.042 -1.0071 0.1506 -0.4128 + 8425TIP3 H179898 5.814 3.747 14.082 -1.1633 0.1642 -0.4334 + 8425TIP3 H279899 5.758 3.670 13.963 -0.1145 0.2868 -1.0214 + 8426TIP3 OH279900 9.333 11.364 13.537 0.0181 0.5915 0.0542 + 8426TIP3 H179901 9.337 11.404 13.624 -0.9237 0.8697 -0.0176 + 8426TIP3 H279902 9.351 11.436 13.476 2.8376 0.0026 0.0356 + 8427TIP3 OH279903 9.665 5.674 14.264 0.2180 0.2690 0.1121 + 8427TIP3 H179904 9.699 5.694 14.351 -2.9345 -1.7252 1.9844 + 8427TIP3 H279905 9.640 5.581 14.269 -1.6510 0.5425 -2.3302 + 8428TIP3 OH279906 5.851 5.111 13.371 -0.0918 0.1646 -0.4245 + 8428TIP3 H179907 5.872 5.114 13.465 -0.0078 -1.3226 -0.3684 + 8428TIP3 H279908 5.905 5.040 13.337 0.9471 1.5897 -1.9169 + 8429TIP3 OH279909 1.412 10.643 12.319 0.2256 0.0314 0.2868 + 8429TIP3 H179910 1.338 10.636 12.380 0.3898 0.9156 0.6086 + 8429TIP3 H279911 1.404 10.566 12.263 -0.9302 0.0934 0.3329 + 8430TIP3 OH279912 0.565 8.416 9.198 -0.1507 0.0817 0.0495 + 8430TIP3 H179913 0.561 8.482 9.129 1.1251 0.0976 -0.0393 + 8430TIP3 H279914 0.525 8.338 9.158 1.9337 -0.3832 -1.3372 + 8431TIP3 OH279915 8.961 2.070 9.681 0.6714 -0.2550 0.0688 + 8431TIP3 H179916 9.010 2.032 9.754 -0.5381 -2.4763 -0.2193 + 8431TIP3 H279917 8.889 2.118 9.723 -0.1254 -1.6699 0.3555 + 8432TIP3 OH279918 5.637 3.712 10.310 0.1043 -0.0359 0.1015 + 8432TIP3 H179919 5.630 3.797 10.267 1.1082 0.2055 0.3814 + 8432TIP3 H279920 5.706 3.723 10.375 -0.3904 -0.8096 0.7817 + 8433TIP3 OH279921 6.936 10.034 10.021 0.4131 -0.1166 0.2082 + 8433TIP3 H179922 6.863 10.033 9.959 1.0288 0.0121 -0.5422 + 8433TIP3 H279923 6.987 10.111 9.995 -0.6243 1.4337 2.4429 + 8434TIP3 OH279924 2.665 2.471 12.241 0.1660 0.1072 0.1484 + 8434TIP3 H179925 2.750 2.439 12.210 -0.2898 0.2874 -1.3619 + 8434TIP3 H279926 2.622 2.394 12.277 0.0845 -0.4749 -1.1527 + 8435TIP3 OH279927 5.123 9.655 13.889 0.1270 -0.5512 -0.2214 + 8435TIP3 H179928 5.210 9.674 13.924 -0.7111 -0.2956 1.8833 + 8435TIP3 H279929 5.078 9.739 13.888 -0.2797 -0.7722 -0.7611 + 8436TIP3 OH279930 6.354 8.840 11.686 0.5253 0.2198 0.3623 + 8436TIP3 H179931 6.317 8.751 11.680 0.7814 0.1481 -0.3167 + 8436TIP3 H279932 6.342 8.865 11.777 0.3245 -0.4626 0.5324 + 8437TIP3 OH279933 5.071 8.553 10.146 -1.0447 -0.5906 0.5639 + 8437TIP3 H179934 5.008 8.612 10.105 -0.6304 -0.9157 -0.6046 + 8437TIP3 H279935 5.150 8.606 10.155 0.4165 -1.6575 -3.4779 + 8438TIP3 OH279936 10.385 2.606 8.801 0.4093 -0.3236 0.2538 + 8438TIP3 H179937 10.395 2.674 8.735 -1.1164 0.0548 0.3820 + 8438TIP3 H279938 10.461 2.617 8.859 0.3318 1.0903 0.1094 + 8439TIP3 OH279939 9.282 5.462 11.459 0.0865 -0.2434 0.3269 + 8439TIP3 H179940 9.251 5.392 11.402 0.3663 -0.6348 0.6540 + 8439TIP3 H279941 9.377 5.462 11.448 0.0186 0.7605 -0.4500 + 8440TIP3 OH279942 10.599 0.788 8.425 -0.7881 0.0006 -0.3826 + 8440TIP3 H179943 10.635 0.709 8.385 0.5424 -0.0855 0.8631 + 8440TIP3 H279944 10.657 0.858 8.395 0.5138 -0.1284 1.6190 + 8441TIP3 OH279945 1.240 10.190 9.186 -0.6832 -0.2262 -0.0560 + 8441TIP3 H179946 1.259 10.280 9.160 -0.8704 -0.2180 -0.1643 + 8441TIP3 H279947 1.262 10.138 9.109 -0.3524 -0.2994 0.0838 + 8442TIP3 OH279948 11.029 4.066 8.060 0.1531 -0.2458 0.4645 + 8442TIP3 H179949 10.973 4.008 8.008 1.1637 -0.8306 -0.0009 + 8442TIP3 H279950 11.031 4.027 8.147 -0.3050 -0.1150 0.5371 + 8443TIP3 OH279951 9.321 7.381 7.990 0.2449 0.4047 0.1561 + 8443TIP3 H179952 9.355 7.434 8.062 -0.5322 0.8438 0.2174 + 8443TIP3 H279953 9.349 7.292 8.009 1.2772 0.7396 0.2385 + 8444TIP3 OH279954 9.333 11.165 8.281 -0.3490 0.1455 -0.4605 + 8444TIP3 H179955 9.368 11.114 8.354 -0.2446 -0.4429 -0.9146 + 8444TIP3 H279956 9.290 11.101 8.225 0.6576 0.4002 -1.5610 + 8445TIP3 OH279957 3.632 3.962 9.422 -0.1016 0.0076 0.1712 + 8445TIP3 H179958 3.629 4.009 9.506 -0.5005 -0.0570 0.1994 + 8445TIP3 H279959 3.614 4.029 9.356 0.2988 0.0745 0.1294 + 8446TIP3 OH279960 7.050 7.162 10.307 0.1994 0.2512 -0.3026 + 8446TIP3 H179961 7.040 7.104 10.382 -0.1345 0.5100 -0.1422 + 8446TIP3 H279962 7.096 7.239 10.341 0.0477 0.3688 -0.3593 + 8447TIP3 OH279963 9.281 4.415 10.641 0.4776 -0.1072 0.3988 + 8447TIP3 H179964 9.265 4.438 10.550 1.5989 -0.9014 -0.0159 + 8447TIP3 H279965 9.238 4.330 10.652 0.0195 0.1620 0.7231 + 8448TIP3 OH279966 0.082 3.179 10.345 0.0558 -0.3974 0.3038 + 8448TIP3 H179967 0.036 3.186 10.262 2.1987 0.4000 -0.8805 + 8448TIP3 H279968 0.085 3.084 10.362 1.2739 -0.7537 -1.5708 + 8449TIP3 OH279969 2.733 11.204 12.150 -0.2153 0.3338 0.5686 + 8449TIP3 H179970 2.744 11.218 12.244 -0.1089 1.1144 0.4516 + 8449TIP3 H279971 2.793 11.267 12.109 1.3579 -1.4641 -0.0280 + 8450TIP3 OH279972 5.500 0.461 9.438 0.0159 -0.3883 -0.1797 + 8450TIP3 H179973 5.562 0.534 9.437 1.5937 -1.6229 1.5658 + 8450TIP3 H279974 5.526 0.406 9.365 0.9887 -0.8561 0.4913 + 8451TIP3 OH279975 10.065 4.099 12.920 0.1540 -0.1555 -0.0176 + 8451TIP3 H179976 10.034 4.154 12.992 1.4248 1.2107 -0.4609 + 8451TIP3 H279977 10.122 4.157 12.869 0.8512 -1.6563 -1.0062 + 8452TIP3 OH279978 7.446 5.326 13.303 0.0235 0.3472 0.0390 + 8452TIP3 H179979 7.526 5.278 13.282 0.4424 1.3784 -0.7873 + 8452TIP3 H279980 7.432 5.384 13.228 -1.6269 0.0259 0.0783 + 8453TIP3 OH279981 6.602 3.607 12.821 0.4570 -0.8169 0.2854 + 8453TIP3 H179982 6.609 3.634 12.730 0.4166 0.3419 0.6128 + 8453TIP3 H279983 6.549 3.675 12.863 0.3268 -1.4227 1.1378 + 8454TIP3 OH279984 6.254 0.683 10.659 -0.4738 -0.0723 0.1405 + 8454TIP3 H179985 6.256 0.779 10.662 -0.3040 -0.0425 -0.6645 + 8454TIP3 H279986 6.234 0.657 10.748 -0.2527 0.7119 0.4327 + 8455TIP3 OH279987 4.704 6.220 9.677 0.1134 0.9277 -0.2936 + 8455TIP3 H179988 4.622 6.203 9.632 0.9952 -1.1964 -1.2085 + 8455TIP3 H279989 4.737 6.300 9.636 -1.7445 2.2043 0.5483 + 8456TIP3 OH279990 1.325 7.859 12.818 0.4382 -0.5552 -0.5348 + 8456TIP3 H179991 1.256 7.864 12.752 0.9044 0.2315 -0.9893 + 8456TIP3 H279992 1.371 7.943 12.811 0.8919 -0.7098 0.3617 + 8457TIP3 OH279993 8.966 4.790 14.331 -0.1295 -0.0093 -0.0299 + 8457TIP3 H179994 9.001 4.706 14.302 0.3380 0.5809 -1.2215 + 8457TIP3 H279995 9.027 4.820 14.399 0.2158 -0.2098 -0.2511 + 8458TIP3 OH279996 8.995 4.467 14.249 0.0664 0.2835 0.0643 + 8458TIP3 H179997 9.007 4.380 14.289 1.1142 0.8602 1.0609 + 8458TIP3 H279998 9.071 4.477 14.191 -0.0584 0.5278 -0.0570 + 8459TIP3 OH279999 9.697 4.206 13.365 -0.1462 0.1863 0.5886 + 8459TIP3 H180000 9.704 4.299 13.385 -1.5898 0.6945 -0.9543 + 8459TIP3 H280001 9.698 4.162 13.450 1.6457 1.4865 1.3032 + 8460TIP3 OH280002 10.029 3.450 12.341 0.3832 -0.3357 0.1360 + 8460TIP3 H180003 9.997 3.472 12.428 0.8743 0.5995 0.0990 + 8460TIP3 H280004 10.033 3.354 12.340 0.0841 -0.3670 1.0327 + 8461TIP3 OH280005 8.464 10.972 13.240 -0.9860 0.5035 -0.2799 + 8461TIP3 H180006 8.438 10.938 13.155 0.0980 1.1783 -0.8985 + 8461TIP3 H280007 8.524 11.044 13.220 0.1687 -0.0431 1.0734 + 8462TIP3 OH280008 4.976 4.347 12.645 0.0823 -1.3753 -0.4799 + 8462TIP3 H180009 4.889 4.367 12.610 0.4006 1.8728 0.2420 + 8462TIP3 H280010 4.961 4.276 12.707 -2.2994 -0.2172 0.4060 + 8463TIP3 OH280011 0.896 7.933 13.841 -0.4641 0.1107 -0.0781 + 8463TIP3 H180012 0.979 7.960 13.802 -1.0624 1.6522 -0.3473 + 8463TIP3 H280013 0.920 7.889 13.922 0.5983 0.8305 0.0122 + 8464TIP3 OH280014 5.319 8.755 8.034 0.0944 -0.0249 -0.1996 + 8464TIP3 H180015 5.254 8.768 7.965 0.5431 1.0046 -0.4433 + 8464TIP3 H280016 5.403 8.771 7.992 0.4589 -0.5535 0.3087 + 8465TIP3 OH280017 6.087 1.166 8.225 -0.4154 0.3287 0.5581 + 8465TIP3 H180018 6.080 1.257 8.195 -0.3028 0.4853 0.9907 + 8465TIP3 H280019 6.111 1.117 8.147 -2.5318 0.3459 -0.1517 + 8466TIP3 OH280020 11.196 2.797 14.542 -0.0387 -0.3972 -0.2188 + 8466TIP3 H180021 11.281 2.760 14.566 0.2922 -1.3023 -2.5263 + 8466TIP3 H280022 11.213 2.844 14.461 -1.9742 -1.7352 -1.4790 + 8467TIP3 OH280023 1.813 3.779 11.635 -0.5093 -0.5255 -0.3885 + 8467TIP3 H180024 1.768 3.857 11.604 -0.9759 -0.2084 1.0556 + 8467TIP3 H280025 1.750 3.708 11.621 -0.7067 -0.3911 -0.1820 + 8468TIP3 OH280026 3.548 2.653 14.691 -0.3378 -0.6520 0.0597 + 8468TIP3 H180027 3.471 2.670 14.745 -0.3661 0.8750 -0.4193 + 8468TIP3 H280028 3.516 2.597 14.620 -1.2197 0.6538 -0.5984 + 8469TIP3 OH280029 7.591 1.438 9.759 0.0429 0.0310 0.3826 + 8469TIP3 H180030 7.650 1.366 9.783 -1.1572 -0.9587 0.4398 + 8469TIP3 H280031 7.544 1.458 9.840 -0.4168 0.1317 0.0927 + 8470TIP3 OH280032 11.069 11.251 9.261 0.7381 0.4425 0.5076 + 8470TIP3 H180033 11.056 11.207 9.345 3.7800 3.1828 2.6803 + 8470TIP3 H280034 11.130 11.195 9.214 0.3945 -0.2552 0.8769 + 8471TIP3 OH280035 5.898 1.208 12.677 0.8762 0.1653 -0.5990 + 8471TIP3 H180036 5.833 1.273 12.651 1.5384 1.5672 1.0569 + 8471TIP3 H280037 5.942 1.183 12.595 -1.4456 -0.5668 -1.7048 + 8472TIP3 OH280038 11.588 4.573 13.488 -0.8144 -0.4317 0.1102 + 8472TIP3 H180039 11.500 4.536 13.498 0.0476 -2.4099 0.9822 + 8472TIP3 H280040 11.598 4.632 13.562 -1.1466 -0.7802 0.4411 + 8473TIP3 OH280041 2.572 8.374 11.337 -0.5506 0.0137 0.1158 + 8473TIP3 H180042 2.634 8.447 11.336 0.1058 -0.5288 -1.0559 + 8473TIP3 H280043 2.558 8.353 11.245 0.0468 -1.9577 0.4213 + 8474TIP3 OH280044 3.275 10.616 13.975 -0.1939 0.3544 -0.2985 + 8474TIP3 H180045 3.260 10.528 14.009 -0.7227 0.5729 0.0477 + 8474TIP3 H280046 3.370 10.626 13.976 0.0912 -1.1562 -2.7780 + 8475TIP3 OH280047 10.219 6.110 13.768 0.3709 -0.1773 0.3007 + 8475TIP3 H180048 10.291 6.088 13.709 0.0396 0.9340 -0.5752 + 8475TIP3 H280049 10.146 6.054 13.739 0.5724 -0.5387 0.4899 + 8476TIP3 OH280050 3.265 4.072 10.096 0.1425 -0.2968 0.0182 + 8476TIP3 H180051 3.314 4.084 10.015 1.0748 0.8613 0.7036 + 8476TIP3 H280052 3.283 4.152 10.146 -3.6256 0.8990 -0.2702 + 8477TIP3 OH280053 8.521 1.877 1.563 -0.8983 0.2327 -0.0438 + 8477TIP3 H180054 8.536 1.788 1.595 -2.8853 -1.1704 -2.5674 + 8477TIP3 H280055 8.427 1.890 1.572 -0.7195 1.8547 -0.3024 + 8478TIP3 OH280056 9.397 2.371 11.443 -0.0299 -0.0619 -0.1414 + 8478TIP3 H180057 9.486 2.380 11.475 0.0352 -0.0539 -0.3221 + 8478TIP3 H280058 9.347 2.340 11.519 -0.1522 1.2889 0.3495 + 8479TIP3 OH280059 0.036 3.114 11.011 0.2854 0.0904 0.4643 + 8479TIP3 H180060 -0.016 3.050 11.059 -0.6830 0.6286 0.1559 + 8479TIP3 H280061 0.008 3.104 10.920 1.1593 -0.0274 0.2035 + 8480TIP3 OH280062 6.054 3.668 9.212 0.6196 0.0169 0.6396 + 8480TIP3 H180063 6.012 3.677 9.298 0.3337 -1.0579 0.6283 + 8480TIP3 H280064 6.029 3.580 9.182 -0.3838 0.8473 -1.1380 + 8481TIP3 OH280065 9.394 5.259 14.032 -0.1555 -0.1378 0.0681 + 8481TIP3 H180066 9.422 5.325 13.968 -0.8106 0.3813 0.3105 + 8481TIP3 H280067 9.419 5.175 13.993 -0.4125 0.1806 -0.7988 + 8482TIP3 OH280068 4.120 3.357 9.744 -0.2353 -0.0521 0.1854 + 8482TIP3 H180069 4.134 3.431 9.684 -1.6695 0.2903 0.2496 + 8482TIP3 H280070 4.101 3.398 9.828 1.6403 -0.5350 0.8961 + 8483TIP3 OH280071 8.821 11.084 20.627 0.8441 -0.4378 0.1858 + 8483TIP3 H180072 8.878 11.094 20.552 0.4510 -1.3540 -0.2587 + 8483TIP3 H280073 8.858 11.010 20.676 0.7746 -0.2118 0.5883 + 8484TIP3 OH280074 2.058 7.590 13.393 0.2146 -0.1765 0.6510 + 8484TIP3 H180075 1.992 7.531 13.431 -0.8437 -0.0099 -0.8034 + 8484TIP3 H280076 2.082 7.648 13.464 0.9061 -2.0073 2.0015 + 8485TIP3 OH280077 2.377 7.371 9.849 0.3146 0.0443 0.4528 + 8485TIP3 H180078 2.411 7.399 9.933 0.0504 0.8342 0.3088 + 8485TIP3 H280079 2.357 7.278 9.860 1.5139 -0.1807 0.8507 + 8486TIP3 OH280080 0.044 4.313 8.250 0.1862 0.0917 -0.1754 + 8486TIP3 H180081 0.027 4.406 8.261 0.4199 0.3691 -1.8857 + 8486TIP3 H280082 0.023 4.274 8.335 -0.4645 1.6116 0.3863 + 8487TIP3 OH280083 9.427 2.343 12.720 0.2421 -0.2376 -0.1704 + 8487TIP3 H180084 9.348 2.298 12.750 1.4176 -1.9321 0.5394 + 8487TIP3 H280085 9.395 2.427 12.686 -1.7725 -0.5740 0.7171 + 8488TIP3 OH280086 5.614 4.054 11.476 0.3474 0.5266 -0.1935 + 8488TIP3 H180087 5.638 4.004 11.553 1.3777 0.2359 -0.6914 + 8488TIP3 H280088 5.697 4.076 11.434 -0.1334 1.6894 -0.5936 + 8489TIP3 OH280089 1.543 1.309 9.856 0.4210 -0.7859 0.2809 + 8489TIP3 H180090 1.625 1.261 9.857 -0.6899 -2.7961 0.4615 + 8489TIP3 H280091 1.543 1.356 9.773 1.6189 -0.9912 0.1546 + 8490TIP3 OH280092 6.020 8.639 15.306 -0.4749 -0.2862 0.5609 + 8490TIP3 H180093 5.968 8.560 15.319 0.6396 -1.3203 -0.9349 + 8490TIP3 H280094 6.111 8.609 15.312 -0.0301 0.7764 -0.4900 + 8491TIP3 OH280095 11.041 5.753 13.945 -0.0306 0.4364 0.4142 + 8491TIP3 H180096 10.963 5.796 13.981 0.0330 0.7014 0.2313 + 8491TIP3 H280097 11.039 5.665 13.984 -1.1106 -0.0016 -0.5428 + 8492TIP3 OH280098 2.733 2.811 9.468 0.2984 -0.1167 0.1604 + 8492TIP3 H180099 2.755 2.903 9.482 0.2639 0.1619 -1.4707 + 8492TIP3 H280100 2.638 2.810 9.460 0.1521 -0.5351 1.7132 + 8493TIP3 OH280101 11.256 5.109 3.928 0.0961 -0.0898 0.1129 + 8493TIP3 H180102 11.202 5.161 3.988 -2.2373 -1.2241 -0.8873 + 8493TIP3 H280103 11.233 5.142 3.841 -1.0390 -2.3479 -0.5122 + 8494TIP3 OH280104 0.679 9.764 13.928 -0.2241 0.3918 -0.3753 + 8494TIP3 H180105 0.670 9.681 13.975 0.4946 0.6710 0.2842 + 8494TIP3 H280106 0.593 9.778 13.888 -0.3046 -0.7559 -0.6655 + 8495TIP3 OH280107 1.097 11.005 14.205 -0.9088 -0.0409 0.5253 + 8495TIP3 H180108 1.122 11.034 14.118 -1.8378 -0.5891 0.0571 + 8495TIP3 H280109 1.084 10.911 14.196 3.0930 -0.9452 2.2402 + 8496TIP3 OH280110 11.441 10.491 8.294 0.3226 0.3201 0.0370 + 8496TIP3 H180111 11.455 10.586 8.295 0.3902 0.3313 -0.9986 + 8496TIP3 H280112 11.485 10.461 8.215 0.7706 -0.6628 0.6481 + 8497TIP3 OH280113 6.767 11.185 14.164 0.1456 -0.3439 0.3401 + 8497TIP3 H180114 6.718 11.202 14.083 0.4754 -2.1193 -0.2894 + 8497TIP3 H280115 6.855 11.161 14.133 -0.2586 -3.0353 1.0259 + 8498TIP3 OH280116 2.140 4.784 8.556 0.1383 -0.2846 0.4741 + 8498TIP3 H180117 2.091 4.738 8.489 -0.5881 0.8722 0.1929 + 8498TIP3 H280118 2.211 4.828 8.508 -1.2644 1.8103 0.1551 + 8499TIP3 OH280119 3.510 1.239 7.058 -0.0929 0.7079 -0.3737 + 8499TIP3 H180120 3.594 1.269 7.092 -0.1880 1.0096 -0.3973 + 8499TIP3 H280121 3.531 1.200 6.973 0.5811 -2.7068 1.1996 + 8500TIP3 OH280122 7.670 4.393 11.015 0.3183 -0.0448 -0.4395 + 8500TIP3 H180123 7.664 4.302 10.986 0.6115 -0.5538 0.9943 + 8500TIP3 H280124 7.644 4.445 10.939 0.5690 -1.3069 -1.4178 + 8501TIP3 OH280125 8.041 0.774 10.384 0.1930 -0.0081 0.3028 + 8501TIP3 H180126 8.024 0.867 10.371 -2.1057 -0.5326 -0.9602 + 8501TIP3 H280127 8.136 0.768 10.392 0.3369 2.5209 1.3627 + 8502TIP3 OH280128 6.898 5.498 14.455 -0.2457 -0.0660 0.3201 + 8502TIP3 H180129 6.874 5.461 14.540 0.1834 -0.0123 0.4712 + 8502TIP3 H280130 6.824 5.553 14.431 -0.4439 -0.2170 0.5812 + 8503TIP3 OH280131 0.735 7.596 8.680 0.5348 0.1856 -0.3955 + 8503TIP3 H180132 0.681 7.639 8.747 -0.6587 -0.4475 -0.9117 + 8503TIP3 H280133 0.768 7.517 8.723 1.6486 0.9208 0.1392 + 8504TIP3 OH280134 1.641 11.392 7.636 -0.2857 0.2096 -0.2751 + 8504TIP3 H180135 1.626 11.301 7.611 0.0689 0.3870 -1.1659 + 8504TIP3 H280136 1.656 11.437 7.553 -0.3737 1.0642 0.1680 + 8505TIP3 OH280137 3.223 6.845 10.212 -0.2887 0.0562 -0.0121 + 8505TIP3 H180138 3.160 6.774 10.213 -1.5199 1.1193 0.5815 + 8505TIP3 H280139 3.287 6.822 10.279 -0.6883 -0.4677 0.1925 + 8506TIP3 OH280140 5.605 9.756 14.034 0.3938 -0.0922 -0.0186 + 8506TIP3 H180141 5.673 9.691 14.055 1.1762 0.8043 0.2887 + 8506TIP3 H280142 5.610 9.820 14.105 -2.7561 -1.4726 1.6174 + 8507TIP3 OH280143 0.444 2.831 14.557 -0.2902 -0.2019 -0.0575 + 8507TIP3 H180144 0.504 2.791 14.620 -1.8615 -1.5074 0.6862 + 8507TIP3 H280145 0.374 2.868 14.610 -0.6078 0.5079 -0.9445 + 8508TIP3 OH280146 0.611 5.234 9.718 -0.2345 -0.4683 0.1417 + 8508TIP3 H180147 0.525 5.269 9.697 0.0920 -0.3001 -0.9534 + 8508TIP3 H280148 0.636 5.278 9.799 -0.4288 0.7903 -0.4687 + 8509TIP3 OH280149 6.428 2.542 8.019 -0.3732 0.0254 0.0634 + 8509TIP3 H180150 6.395 2.631 8.004 0.3143 0.3573 0.4728 + 8509TIP3 H280151 6.515 2.555 8.057 0.1380 -0.8345 -0.8012 + 8510TIP3 OH280152 7.592 2.727 13.222 -0.1178 -0.0762 -0.5049 + 8510TIP3 H180153 7.640 2.792 13.273 0.8799 0.0866 -1.5990 + 8510TIP3 H280154 7.619 2.643 13.259 0.7411 0.0316 -0.8729 + 8511TIP3 OH280155 4.074 8.497 9.570 0.1920 -0.3513 0.6271 + 8511TIP3 H180156 4.029 8.567 9.618 0.5337 0.9298 -0.8501 + 8511TIP3 H280157 4.004 8.449 9.526 0.0941 0.6288 -0.3448 + 8512TIP3 OH280158 7.572 0.644 13.692 0.2162 0.3065 -0.5557 + 8512TIP3 H180159 7.616 0.599 13.764 -0.4549 0.8418 0.2085 + 8512TIP3 H280160 7.583 0.586 13.616 -1.1951 -1.5132 0.5461 + 8513TIP3 OH280161 9.569 10.480 11.322 -0.2941 -0.2022 0.2055 + 8513TIP3 H180162 9.625 10.413 11.281 1.7101 1.2088 0.4681 + 8513TIP3 H280163 9.622 10.560 11.321 -2.0878 1.0795 1.1038 + 8514TIP3 OH280164 3.871 1.369 11.384 0.1206 -1.0474 0.2127 + 8514TIP3 H180165 3.792 1.405 11.423 1.7548 -0.8220 3.7111 + 8514TIP3 H280166 3.864 1.275 11.397 0.0824 -1.1082 -0.2247 + 8515TIP3 OH280167 0.264 2.944 12.230 -0.0581 -0.1506 0.4011 + 8515TIP3 H180168 0.226 2.985 12.152 -0.1198 0.1732 0.6024 + 8515TIP3 H280169 0.314 2.870 12.195 1.6130 1.1813 -0.1719 + 8516TIP3 OH280170 0.849 10.103 10.988 -0.2043 -0.1643 0.0215 + 8516TIP3 H180171 0.903 10.140 10.919 -0.4856 -0.9282 -0.6192 + 8516TIP3 H280172 0.909 10.092 11.062 -0.1608 1.7323 0.3095 + 8517TIP3 OH280173 5.261 10.477 11.440 -0.1514 -0.2844 0.5125 + 8517TIP3 H180174 5.268 10.469 11.345 0.7327 3.5691 0.0831 + 8517TIP3 H280175 5.183 10.532 11.454 0.9143 0.9974 1.7903 + 8518TIP3 OH280176 2.771 7.931 13.736 -0.5117 -0.4680 0.0864 + 8518TIP3 H180177 2.772 7.840 13.706 0.8208 -0.2187 -0.7276 + 8518TIP3 H280178 2.764 7.925 13.831 -0.5684 -1.4179 0.0348 + 8519TIP3 OH280179 5.406 5.154 8.096 0.2758 0.1966 -0.0064 + 8519TIP3 H180180 5.410 5.123 8.187 -0.7826 -0.8291 -0.2853 + 8519TIP3 H280181 5.327 5.207 8.092 -0.5256 -1.0173 -0.6772 + 8520TIP3 OH280182 7.645 5.685 11.405 -0.6136 -0.4907 -0.0264 + 8520TIP3 H180183 7.564 5.655 11.363 -0.8870 -1.0081 0.8452 + 8520TIP3 H280184 7.708 5.614 11.388 -1.2189 -1.5618 1.9094 + 8521TIP3 OH280185 1.896 11.430 12.478 -0.0015 -0.1971 0.4998 + 8521TIP3 H180186 1.980 11.474 12.485 0.2076 -0.4231 -0.4754 + 8521TIP3 H280187 1.916 11.345 12.440 -0.9090 0.7000 -2.2036 + 8522TIP3 OH280188 6.388 3.378 13.608 -0.3175 -0.1627 1.0135 + 8522TIP3 H180189 6.293 3.368 13.602 -0.2044 -0.8375 0.2090 + 8522TIP3 H280190 6.404 3.469 13.584 -0.8212 0.2378 2.0943 + 8523TIP3 OH280191 5.564 7.077 10.803 0.0720 -0.2893 0.0014 + 8523TIP3 H180192 5.539 7.120 10.722 0.7866 1.9197 0.8781 + 8523TIP3 H280193 5.627 7.137 10.844 -1.6264 -0.3617 3.0482 + 8524TIP3 OH280194 7.793 2.217 12.528 -0.0941 0.8167 0.2577 + 8524TIP3 H180195 7.837 2.302 12.522 -0.2599 0.8442 -0.8018 + 8524TIP3 H280196 7.772 2.195 12.437 0.3285 -0.5692 0.4806 + 8525TIP3 OH280197 3.778 1.238 7.133 0.8893 -0.6869 -0.1176 + 8525TIP3 H180198 3.870 1.226 7.109 1.7257 3.6875 -0.0913 + 8525TIP3 H280199 3.781 1.268 7.224 -0.6979 -1.4865 0.2338 + 8526TIP3 OH280200 1.277 4.680 9.421 -0.1661 -0.6057 -0.5425 + 8526TIP3 H180201 1.248 4.730 9.345 3.7742 0.4018 -1.6028 + 8526TIP3 H280202 1.268 4.741 9.494 3.5438 1.5857 -1.6452 + 8527TIP3 OH280203 4.384 2.506 12.361 0.8623 0.3369 -0.1717 + 8527TIP3 H180204 4.479 2.496 12.360 1.0913 2.1589 -0.7122 + 8527TIP3 H280205 4.370 2.600 12.356 -0.9881 0.0945 -0.2571 + 8528TIP3 OH280206 4.620 0.302 12.032 0.3592 0.0527 0.1716 + 8528TIP3 H180207 4.648 0.224 11.985 1.0200 0.2264 0.2693 + 8528TIP3 H280208 4.601 0.366 11.963 0.7835 0.1238 0.1170 + 8529TIP3 OH280209 1.103 7.153 10.480 -0.3432 0.1597 -0.6207 + 8529TIP3 H180210 1.102 7.221 10.412 -0.5249 0.2272 -0.5499 + 8529TIP3 H280211 1.092 7.200 10.562 -4.5408 -0.2167 -0.7888 + 8530TIP3 OH280212 4.935 4.393 10.831 0.6634 -0.2873 -0.3201 + 8530TIP3 H180213 4.962 4.387 10.739 0.1733 -0.0651 -0.4811 + 8530TIP3 H280214 4.944 4.304 10.864 -4.4872 -1.8663 -2.1079 + 8531TIP3 OH280215 2.117 1.951 8.293 0.1355 -0.2396 0.2122 + 8531TIP3 H180216 2.197 1.910 8.325 0.0441 0.9259 2.0930 + 8531TIP3 H280217 2.145 2.004 8.218 1.0322 -0.2920 0.4957 + 8532TIP3 OH280218 5.714 10.480 9.960 -0.0008 -0.0066 -0.0240 + 8532TIP3 H180219 5.779 10.542 9.992 -1.9303 1.6773 0.8693 + 8532TIP3 H280220 5.699 10.505 9.869 0.7097 -0.5617 -0.3123 + 8533TIP3 OH280221 2.437 2.380 8.302 0.3328 -0.2225 0.2667 + 8533TIP3 H180222 2.396 2.331 8.373 2.7259 -2.5332 0.1907 + 8533TIP3 H280223 2.522 2.406 8.336 0.5105 0.8511 -0.9353 + 8534TIP3 OH280224 9.171 2.227 12.752 -0.6827 -0.5378 0.2316 + 8534TIP3 H180225 9.160 2.138 12.720 -2.4375 -0.3688 0.2527 + 8534TIP3 H280226 9.088 2.247 12.796 -0.2689 1.0484 0.3593 + 8535TIP3 OH280227 3.793 4.983 13.050 0.3140 -0.3568 -0.5477 + 8535TIP3 H180228 3.825 4.896 13.076 -1.1467 -0.4813 1.0419 + 8535TIP3 H280229 3.749 4.968 12.967 -0.0327 -1.1774 -0.2260 + 8536TIP3 OH280230 10.170 9.119 9.169 -0.8498 0.2145 0.5741 + 8536TIP3 H180231 10.228 9.124 9.093 2.6902 -0.9460 2.9452 + 8536TIP3 H280232 10.094 9.070 9.137 -1.5097 3.1386 -3.1186 + 8537TIP3 OH280233 3.789 2.230 7.122 0.6398 -0.7364 0.4443 + 8537TIP3 H180234 3.876 2.264 7.101 0.0392 0.5148 -0.1173 + 8537TIP3 H280235 3.742 2.230 7.039 -1.3058 2.8986 1.3410 + 8538TIP3 OH280236 11.382 9.029 9.623 0.0633 0.0588 0.0914 + 8538TIP3 H180237 11.345 9.108 9.582 1.1425 2.1069 2.7300 + 8538TIP3 H280238 11.313 8.998 9.682 0.5786 0.6795 1.0429 + 8539TIP3 OH280239 0.036 6.122 14.800 -0.5866 -0.0713 -0.0027 + 8539TIP3 H180240 0.011 6.213 14.784 2.1379 1.0408 1.3436 + 8539TIP3 H280241 -0.037 6.084 14.849 -2.0938 1.1216 -1.2434 + 8540TIP3 OH280242 8.616 4.630 14.095 0.1881 0.4774 0.2319 + 8540TIP3 H180243 8.545 4.577 14.061 0.8903 -0.7306 0.5846 + 8540TIP3 H280244 8.580 4.673 14.173 -0.0475 -0.4468 0.6463 + 8541TIP3 OH280245 0.133 3.457 8.569 -0.2857 -0.5644 -0.2286 + 8541TIP3 H180246 0.212 3.442 8.517 -0.3876 1.8123 -1.2031 + 8541TIP3 H280247 0.085 3.524 8.520 -2.6388 -1.5211 0.6349 + 8542TIP3 OH280248 0.468 0.703 8.808 0.2577 -0.2525 -0.2502 + 8542TIP3 H180249 0.522 0.710 8.729 -0.6955 -0.6356 -0.9469 + 8542TIP3 H280250 0.531 0.683 8.878 1.1349 0.2911 -0.8657 + 8543TIP3 OH280251 9.778 6.082 10.638 0.4561 -0.6393 -0.1803 + 8543TIP3 H180252 9.800 6.169 10.671 0.1220 -1.2966 1.8847 + 8543TIP3 H280253 9.683 6.083 10.629 0.4322 -0.8758 0.0609 + 8544TIP3 OH280254 1.863 9.674 9.846 -0.2543 -0.4005 -0.2456 + 8544TIP3 H180255 1.859 9.579 9.847 0.9516 -0.4687 1.2223 + 8544TIP3 H280256 1.912 9.696 9.767 1.0112 -1.0953 0.3330 + 8545TIP3 OH280257 6.394 10.568 14.149 0.0028 -0.3026 -0.8615 + 8545TIP3 H180258 6.375 10.482 14.111 -2.1180 0.5929 -2.0043 + 8545TIP3 H280259 6.351 10.630 14.091 0.1113 1.4438 0.8177 + 8546TIP3 OH280260 6.330 0.757 11.645 0.1996 -0.2168 -0.4694 + 8546TIP3 H180261 6.356 0.695 11.714 0.3090 -0.4522 -0.7182 + 8546TIP3 H280262 6.289 0.829 11.692 1.0227 0.0188 -0.0902 + 8547TIP3 OH280263 8.276 9.454 11.671 0.1113 0.1526 0.2385 + 8547TIP3 H180264 8.204 9.417 11.723 -1.2223 0.0103 -1.6307 + 8547TIP3 H280265 8.250 9.440 11.580 1.3701 2.2990 -0.5215 + 8548TIP3 OH280266 6.237 8.561 9.917 -0.7060 0.0775 -0.4097 + 8548TIP3 H180267 6.249 8.620 9.992 -0.2541 -0.1508 -0.3012 + 8548TIP3 H280268 6.231 8.619 9.842 -2.8308 0.4316 -0.0320 + 8549TIP3 OH280269 4.456 8.568 9.166 0.2526 -0.2951 -0.1920 + 8549TIP3 H180270 4.529 8.515 9.198 0.3582 -0.4655 -0.7155 + 8549TIP3 H280271 4.378 8.518 9.189 0.3674 -0.8603 -1.0119 + 8550TIP3 OH280272 3.822 1.610 12.183 -0.3518 -0.0678 -0.2112 + 8550TIP3 H180273 3.842 1.700 12.159 2.3573 -0.5790 -0.2585 + 8550TIP3 H280274 3.777 1.616 12.267 -0.8499 1.3251 -0.5622 + 8551TIP3 OH280275 7.031 6.278 11.384 -0.0278 -0.2943 0.2983 + 8551TIP3 H180276 7.076 6.348 11.432 0.7284 -0.7149 0.2145 + 8551TIP3 H280277 7.009 6.318 11.300 -1.2547 0.4087 0.9170 + 8552TIP3 OH280278 10.408 3.568 9.828 -0.1823 0.6731 -0.2368 + 8552TIP3 H180279 10.331 3.534 9.784 0.8338 -2.9116 0.3953 + 8552TIP3 H280280 10.481 3.522 9.788 1.4408 2.3039 0.6735 + 8553TIP3 OH280281 5.019 2.075 13.048 0.2907 0.0912 0.0653 + 8553TIP3 H180282 4.995 2.022 13.124 0.0244 0.3589 0.1689 + 8553TIP3 H280283 5.085 2.136 13.082 -1.9250 2.2265 0.8477 + 8554TIP3 OH280284 10.818 3.954 13.347 0.1833 0.7153 0.2224 + 8554TIP3 H180285 10.759 4.012 13.299 -1.4055 -0.2532 0.9375 + 8554TIP3 H280286 10.760 3.898 13.399 1.5979 -1.9924 -0.9157 + 8555TIP3 OH280287 6.935 6.119 14.585 0.0768 0.1477 -0.2777 + 8555TIP3 H180288 6.853 6.074 14.566 0.1903 0.0195 -0.4648 + 8555TIP3 H280289 6.919 6.164 14.668 -0.0056 -0.3145 -0.0395 + 8556TIP3 OH280290 4.564 11.211 12.959 0.1432 -0.4607 -0.0391 + 8556TIP3 H180291 4.607 11.259 13.030 -1.0202 0.8888 -0.2028 + 8556TIP3 H280292 4.634 11.158 12.920 1.8638 2.0698 -0.6749 + 8557TIP3 OH280293 2.064 8.326 11.515 0.0764 0.1825 -0.1866 + 8557TIP3 H180294 2.113 8.395 11.560 0.9684 -0.6179 0.1227 + 8557TIP3 H280295 2.079 8.248 11.569 -0.8990 -0.2559 -0.5337 + 8558TIP3 OH280296 9.931 1.301 11.515 -0.7473 0.1961 -0.3893 + 8558TIP3 H180297 9.999 1.340 11.459 -1.7936 0.6996 -1.3369 + 8558TIP3 H280298 9.925 1.361 11.589 0.1491 -0.0892 -0.0772 + 8559TIP3 OH280299 7.603 8.920 8.062 0.2289 -0.1462 0.2523 + 8559TIP3 H180300 7.610 8.921 8.157 -1.3920 -3.3118 0.5506 + 8559TIP3 H280301 7.585 9.011 8.038 -0.5864 0.5362 3.0738 + 8560TIP3 OH280302 0.714 0.630 13.181 0.1419 -0.3617 0.6659 + 8560TIP3 H180303 0.743 0.706 13.130 -0.0180 -1.0389 -0.4728 + 8560TIP3 H280304 0.672 0.573 13.117 -2.5002 -0.0607 2.0081 + 8561TIP3 OH280305 4.799 1.621 12.404 0.1298 0.2051 1.1770 + 8561TIP3 H180306 4.873 1.608 12.345 -0.2446 1.9645 0.2870 + 8561TIP3 H280307 4.782 1.533 12.440 0.0340 -1.0502 -1.6875 + 8562TIP3 OH280308 4.923 10.033 8.496 0.2408 0.7242 0.5165 + 8562TIP3 H180309 4.944 10.002 8.409 -0.0813 0.0811 0.6655 + 8562TIP3 H280310 4.866 9.966 8.533 2.2578 -0.1990 2.1074 + 8563TIP3 OH280311 9.601 5.338 8.011 -0.1172 -0.6717 -0.2196 + 8563TIP3 H180312 9.607 5.270 8.079 1.4234 -0.4812 -0.1381 + 8563TIP3 H280313 9.598 5.290 7.929 1.7465 -0.8764 -0.2108 + 8564TIP3 OH280314 0.264 4.986 10.189 0.6704 -0.5635 0.9309 + 8564TIP3 H180315 0.245 5.064 10.241 -1.3947 -0.0773 -0.4306 + 8564TIP3 H280316 0.212 4.916 10.229 -0.0778 -0.4394 0.2004 + 8565TIP3 OH280317 2.926 9.784 11.124 -0.0055 0.1893 -0.0356 + 8565TIP3 H180318 2.851 9.789 11.183 -0.0817 2.6924 -0.2680 + 8565TIP3 H280319 2.889 9.801 11.037 0.1041 -3.4257 -0.9681 + 8566TIP3 OH280320 0.220 7.074 12.936 0.1590 0.5549 0.4962 + 8566TIP3 H180321 0.313 7.096 12.937 0.5549 -1.0045 0.6425 + 8566TIP3 H280322 0.185 7.115 13.016 0.4760 2.0046 -0.0764 + 8567TIP3 OH280323 0.283 1.207 12.600 0.3168 0.5739 -0.2911 + 8567TIP3 H180324 0.247 1.183 12.514 0.8061 -0.0718 -0.3217 + 8567TIP3 H280325 0.212 1.189 12.661 1.2925 -3.0347 -0.0376 + 8568TIP3 OH280326 9.472 3.485 13.792 -0.4547 -0.6419 -0.1347 + 8568TIP3 H180327 9.495 3.476 13.699 -1.0228 1.8323 -0.5838 + 8568TIP3 H280328 9.389 3.437 13.801 -1.6694 1.0872 -1.5132 + 8569TIP3 OH280329 5.655 4.529 9.885 0.4601 0.5881 -0.1702 + 8569TIP3 H180330 5.747 4.509 9.869 -0.1024 -0.9551 -1.8395 + 8569TIP3 H280331 5.611 4.509 9.802 -1.5567 0.1151 0.9491 + 8570TIP3 OH280332 2.327 7.411 14.964 -0.2944 0.0958 0.4456 + 8570TIP3 H180333 2.286 7.443 15.044 -0.9488 -0.4369 0.3242 + 8570TIP3 H280334 2.271 7.340 14.934 -1.6935 2.0659 -2.0400 + 8571TIP3 OH280335 10.374 10.234 14.870 -0.4169 0.3776 0.3613 + 8571TIP3 H180336 10.373 10.182 14.790 2.6073 -1.5954 1.4226 + 8571TIP3 H280337 10.393 10.323 14.841 -1.0046 0.0345 -1.1816 + 8572TIP3 OH280338 1.918 5.299 12.205 0.2578 -0.0075 -0.2180 + 8572TIP3 H180339 1.967 5.365 12.253 1.2867 -0.1645 -1.0116 + 8572TIP3 H280340 1.833 5.295 12.249 1.3668 -0.6371 2.0200 + 8573TIP3 OH280341 2.838 8.324 10.265 -0.1898 0.0648 -0.2596 + 8573TIP3 H180342 2.764 8.362 10.313 -1.3775 -2.1359 -0.2203 + 8573TIP3 H280343 2.810 8.324 10.174 -0.0876 -0.4697 -0.2896 + 8574TIP3 OH280344 5.083 7.553 14.106 0.2838 0.0928 0.7155 + 8574TIP3 H180345 5.038 7.482 14.059 -0.1645 1.0824 -0.4020 + 8574TIP3 H280346 5.166 7.515 14.134 -0.6399 -1.3641 1.5864 + 8575TIP3 OH280347 4.575 4.135 8.679 -0.4196 -0.2789 -0.0760 + 8575TIP3 H180348 4.589 4.101 8.767 1.5168 2.1640 0.6724 + 8575TIP3 H280349 4.489 4.176 8.682 -0.5823 -0.6573 0.5148 + 8576TIP3 OH280350 10.596 6.036 9.005 0.3067 -0.1233 0.6761 + 8576TIP3 H180351 10.559 6.063 8.921 3.4011 0.3267 -0.6642 + 8576TIP3 H280352 10.601 6.117 9.056 -0.9160 -0.2773 1.0806 + 8577TIP3 OH280353 1.656 4.956 11.697 0.4085 0.1934 0.2119 + 8577TIP3 H180354 1.720 4.982 11.631 -0.1890 -0.4800 -0.6607 + 8577TIP3 H280355 1.708 4.914 11.765 1.0474 0.9862 0.2209 + 8578TIP3 OH280356 10.467 2.228 13.348 -0.0168 -0.1614 -0.3987 + 8578TIP3 H180357 10.388 2.281 13.363 -1.8164 -2.4721 -1.1974 + 8578TIP3 H280358 10.479 2.180 13.430 0.3902 -0.0695 -0.4012 + 8579TIP3 OH280359 9.781 1.406 9.403 0.2220 -0.3951 -0.1267 + 8579TIP3 H180360 9.876 1.417 9.395 0.0209 1.5134 -0.3409 + 8579TIP3 H280361 9.756 1.356 9.326 0.9884 -0.4277 -0.3603 + 8580TIP3 OH280362 2.343 5.825 10.762 -0.2627 -0.1177 -0.2226 + 8580TIP3 H180363 2.357 5.912 10.800 -1.2456 -0.1867 0.3098 + 8580TIP3 H280364 2.432 5.791 10.748 0.1759 1.3821 -1.4134 + 8581TIP3 OH280365 10.502 4.747 12.697 -0.3846 -0.7408 0.7668 + 8581TIP3 H180366 10.449 4.675 12.662 -1.4729 -0.1659 1.2100 + 8581TIP3 H280367 10.468 4.825 12.654 0.5815 -0.4383 0.5300 + 8582TIP3 OH280368 10.105 2.970 9.413 0.2971 -0.2277 0.1494 + 8582TIP3 H180369 10.052 2.897 9.446 -0.8618 -0.1225 -1.3621 + 8582TIP3 H280370 10.178 2.927 9.367 -0.3345 -0.4795 -0.6608 + 8583TIP3 OH280371 0.078 4.086 8.044 0.4304 -0.4018 0.3247 + 8583TIP3 H180372 0.162 4.043 8.029 1.2130 0.9144 0.7717 + 8583TIP3 H280373 0.101 4.174 8.071 -1.1229 0.6186 -1.4363 + 8584TIP3 OH280374 0.908 3.105 11.282 0.7781 0.1959 0.1241 + 8584TIP3 H180375 0.862 3.026 11.312 1.2803 -0.3910 -0.6048 + 8584TIP3 H280376 0.946 3.142 11.361 -0.1671 0.1819 0.6031 + 8585TIP3 OH280377 0.154 5.017 9.126 -0.3485 -0.4141 0.5112 + 8585TIP3 H180378 0.140 5.012 9.221 -0.9027 2.1568 0.6442 + 8585TIP3 H280379 0.246 5.045 9.118 -0.6135 0.4325 0.3536 + 8586TIP3 OH280380 5.408 11.442 14.912 -0.4327 0.0346 0.3758 + 8586TIP3 H180381 5.490 11.492 14.924 -0.6853 1.0237 -1.6446 + 8586TIP3 H280382 5.436 11.351 14.908 0.3948 0.2377 1.0701 + 8587TIP3 OH280383 0.089 7.693 12.919 0.3047 0.6914 -0.3296 + 8587TIP3 H180384 0.059 7.776 12.956 1.1947 1.2207 -0.7507 + 8587TIP3 H280385 0.081 7.631 12.991 -0.0962 1.2048 0.0823 + 8588TIP3 OH280386 11.417 3.074 8.950 -0.0961 0.1056 0.1940 + 8588TIP3 H180387 11.424 3.147 8.889 0.3017 2.5091 2.8524 + 8588TIP3 H280388 11.345 3.099 9.009 0.2087 -1.5368 1.3385 + 8589TIP3 OH280389 2.452 1.313 12.292 0.3020 -0.0318 0.0626 + 8589TIP3 H180390 2.442 1.337 12.384 3.0115 0.0288 0.4284 + 8589TIP3 H280391 2.456 1.218 12.292 0.6102 -0.0199 0.0562 + 8590TIP3 OH280392 3.738 7.120 15.220 0.1585 -0.1955 -0.7141 + 8590TIP3 H180393 3.647 7.118 15.191 -0.4929 0.3351 1.1486 + 8590TIP3 H280394 3.766 7.029 15.215 -1.3606 -0.8259 1.1931 + 8591TIP3 OH280395 0.194 5.266 12.422 -0.1690 0.0807 -0.0239 + 8591TIP3 H180396 0.127 5.205 12.391 0.3983 -0.0173 -1.0921 + 8591TIP3 H280397 0.275 5.237 12.380 1.0079 -1.0307 2.8319 + 8592TIP3 OH280398 10.471 9.069 8.260 -0.3386 -0.7898 -0.0796 + 8592TIP3 H180399 10.466 8.973 8.262 0.4556 -0.8313 1.5048 + 8592TIP3 H280400 10.380 9.097 8.246 -0.4816 -1.7484 -1.3513 + 8593TIP3 OH280401 1.726 3.754 11.243 -0.1715 0.3262 -0.3278 + 8593TIP3 H180402 1.785 3.828 11.248 -0.1277 0.3198 -0.7189 + 8593TIP3 H280403 1.778 3.679 11.271 -0.3022 0.4872 0.3632 + 8594TIP3 OH280404 2.294 0.845 11.537 0.0815 -0.0380 0.0801 + 8594TIP3 H180405 2.282 0.876 11.627 0.6573 -1.0781 0.5262 + 8594TIP3 H280406 2.380 0.805 11.537 -0.0732 -0.3872 -0.8439 + 8595TIP3 OH280407 10.157 7.310 8.865 -0.3111 -0.0562 -0.4820 + 8595TIP3 H180408 10.144 7.380 8.930 -3.4096 0.8010 -1.8745 + 8595TIP3 H280409 10.119 7.232 8.906 0.2372 -0.1842 -0.2072 + 8596TIP3 OH280410 3.506 3.027 9.080 0.1700 -0.3294 -0.0785 + 8596TIP3 H180411 3.587 2.995 9.120 -0.4153 -1.0250 0.5699 + 8596TIP3 H280412 3.436 2.995 9.137 -0.6027 -0.2065 -0.9292 + 8597TIP3 OH280413 6.268 0.977 11.799 0.6127 -0.1792 -0.1612 + 8597TIP3 H180414 6.256 1.046 11.734 0.2022 -0.3025 -0.2167 + 8597TIP3 H280415 6.302 1.022 11.877 -1.9232 0.4953 0.6464 + 8598TIP3 OH280416 7.654 10.845 8.187 0.7658 -0.1480 -0.6366 + 8598TIP3 H180417 7.731 10.886 8.226 1.9158 0.5003 -3.3730 + 8598TIP3 H280418 7.622 10.909 8.123 -2.1950 -0.3319 0.5160 + 8599TIP3 OH280419 2.397 0.505 13.115 0.4721 0.1360 -0.2276 + 8599TIP3 H180420 2.433 0.517 13.028 1.4185 0.3914 0.1889 + 8599TIP3 H280421 2.431 0.421 13.144 -0.9704 -0.6271 -0.6273 + 8600TIP3 OH280422 2.993 5.664 11.945 -0.1258 0.0236 0.7187 + 8600TIP3 H180423 2.950 5.746 11.920 2.6298 1.5586 0.6034 + 8600TIP3 H280424 3.030 5.681 12.032 1.4254 -0.6641 0.2393 + 8601TIP3 OH280425 5.496 5.157 10.122 -0.7482 -0.0203 0.0393 + 8601TIP3 H180426 5.583 5.141 10.158 -0.4632 -0.6280 -0.8953 + 8601TIP3 H280427 5.512 5.177 10.029 -1.6703 -1.1839 -0.3944 + 8602TIP3 OH280428 0.927 1.491 13.688 -0.3936 0.2011 -0.1968 + 8602TIP3 H180429 1.010 1.444 13.685 -0.6455 -0.2125 -0.9701 + 8602TIP3 H280430 0.938 1.554 13.759 1.2812 1.4597 -1.4706 + 8603TIP3 OH280431 10.590 6.108 12.146 0.1935 0.5175 -0.3066 + 8603TIP3 H180432 10.649 6.131 12.074 2.3411 -3.1169 0.0492 + 8603TIP3 H280433 10.586 6.012 12.144 -1.9176 0.4072 2.7123 + 8604TIP3 OH280434 8.056 1.258 11.547 -0.2222 -0.3454 0.1289 + 8604TIP3 H180435 7.964 1.286 11.543 -0.4250 -0.9432 0.6464 + 8604TIP3 H280436 8.053 1.164 11.528 0.3880 -0.1892 -0.8244 + 8605TIP3 OH280437 4.053 9.597 9.234 0.4465 -0.3752 0.1303 + 8605TIP3 H180438 4.138 9.563 9.261 0.4218 1.3085 2.7581 + 8605TIP3 H280439 4.005 9.609 9.316 -1.7819 0.1703 -1.1508 + 8606TIP3 OH280440 11.532 10.324 8.860 -0.0180 0.4447 -0.3329 + 8606TIP3 H180441 11.547 10.416 8.839 1.1356 0.2524 -0.4309 + 8606TIP3 H280442 11.588 10.308 8.936 -1.5407 0.2591 0.7813 + 8607TIP3 OH280443 7.591 7.392 9.436 0.1306 -0.0562 -0.0967 + 8607TIP3 H180444 7.612 7.472 9.387 0.7773 -1.6161 -2.5528 + 8607TIP3 H280445 7.672 7.372 9.483 -0.4074 1.2978 1.5402 + 8608TIP3 OH280446 1.027 0.230 12.901 -0.2692 0.4019 0.1655 + 8608TIP3 H180447 0.966 0.301 12.920 0.0023 1.3069 -2.0709 + 8608TIP3 H280448 0.976 0.169 12.848 0.0948 -0.0846 0.3622 + 8609TIP3 OH280449 1.105 9.874 13.223 0.5406 -0.1622 0.1338 + 8609TIP3 H180450 1.183 9.919 13.256 0.6822 0.5419 -1.1300 + 8609TIP3 H280451 1.041 9.944 13.208 -0.1613 -0.6751 0.6238 + 8610TIP3 OH280452 0.293 0.615 9.382 0.6465 0.8578 0.0465 + 8610TIP3 H180453 0.217 0.564 9.412 -0.6630 1.2260 -2.3751 + 8610TIP3 H280454 0.255 0.692 9.340 2.3159 0.7753 -1.7543 + 8611TIP3 OH280455 1.013 4.363 11.895 -0.4965 -0.1014 -0.2941 + 8611TIP3 H180456 0.990 4.400 11.980 1.2911 -0.5736 0.4375 + 8611TIP3 H280457 1.013 4.439 11.836 -0.7796 0.4050 0.3385 + 8612TIP3 OH280458 9.725 10.476 10.979 0.5514 0.3361 0.0956 + 8612TIP3 H180459 9.663 10.429 10.922 0.3322 1.4487 -0.6171 + 8612TIP3 H280460 9.686 10.563 10.989 0.6973 0.2381 1.7958 + 8613TIP3 OH280461 8.283 11.496 15.630 0.3412 0.1205 -0.1704 + 8613TIP3 H180462 8.211 11.437 15.611 -0.7936 1.4024 0.0395 + 8613TIP3 H280463 8.360 11.439 15.633 -0.6227 -1.2541 -0.5130 + 8614TIP3 OH280464 2.114 5.184 11.411 0.8156 0.0230 -0.6452 + 8614TIP3 H180465 2.151 5.149 11.330 1.4103 1.3631 -0.9753 + 8614TIP3 H280466 2.190 5.205 11.466 0.5632 1.9400 -0.9598 + 8615TIP3 OH280467 7.984 9.807 11.329 -0.2083 0.2197 -0.1932 + 8615TIP3 H180468 8.042 9.731 11.331 1.0570 1.1631 0.0836 + 8615TIP3 H280469 7.952 9.810 11.239 -2.2047 -1.9970 0.3270 + 8616TIP3 OH280470 1.128 10.236 12.003 0.1148 -0.0655 -0.2799 + 8616TIP3 H180471 1.128 10.330 11.986 1.6569 0.2438 1.1504 + 8616TIP3 H280472 1.194 10.200 11.943 0.2652 -0.0730 -0.1120 + 8617TIP3 OH280473 1.794 1.646 11.527 -0.4146 -0.7698 -0.3269 + 8617TIP3 H180474 1.887 1.669 11.533 -0.3558 -1.2070 0.6316 + 8617TIP3 H280475 1.776 1.644 11.433 0.4340 -0.2543 -0.5137 + 8618TIP3 OH280476 5.543 8.848 8.592 0.0925 0.3017 0.3131 + 8618TIP3 H180477 5.454 8.876 8.617 0.0535 1.1033 -0.6604 + 8618TIP3 H280478 5.534 8.819 8.501 0.8824 0.6277 0.1267 + 8619TIP3 OH280479 5.402 10.971 11.334 0.3569 0.9586 -0.2281 + 8619TIP3 H180480 5.474 11.002 11.389 0.0142 0.5676 0.4462 + 8619TIP3 H280481 5.430 10.884 11.305 0.0160 0.6728 0.2979 + 8620TIP3 OH280482 5.842 0.997 8.072 0.1974 -0.8090 0.0815 + 8620TIP3 H180483 5.799 0.915 8.095 1.1348 -2.0085 -2.1048 + 8620TIP3 H280484 5.771 1.054 8.042 -0.3331 -1.2242 0.5279 + 8621TIP3 OH280485 6.081 7.632 12.990 0.0973 -0.9098 0.0073 + 8621TIP3 H180486 6.095 7.586 13.073 -2.9271 -0.3515 0.9575 + 8621TIP3 H280487 6.086 7.725 13.014 -2.4715 -0.7030 0.0420 + 8622TIP3 OH280488 3.097 0.548 9.522 0.0046 -0.4335 0.6001 + 8622TIP3 H180489 3.176 0.536 9.469 -0.8166 0.4890 -0.8672 + 8622TIP3 H280490 3.037 0.480 9.491 -0.6054 0.3294 0.0979 + 8623TIP3 OH280491 0.529 5.255 13.109 -0.6018 -0.3468 -0.2122 + 8623TIP3 H180492 0.611 5.212 13.084 -0.7469 0.1185 -1.5696 + 8623TIP3 H280493 0.539 5.274 13.202 0.1446 -1.7992 0.0301 + 8624TIP3 OH280494 11.247 6.274 10.829 0.5893 -0.5587 0.7721 + 8624TIP3 H180495 11.314 6.270 10.760 0.3925 -1.4741 0.6177 + 8624TIP3 H280496 11.214 6.184 10.835 -1.2336 0.0307 0.2375 + 8625TIP3 OH280497 3.677 2.332 12.063 0.3180 0.1735 0.0263 + 8625TIP3 H180498 3.670 2.427 12.071 -0.8303 0.0169 1.2525 + 8625TIP3 H280499 3.693 2.301 12.153 0.8334 -0.7863 -0.3775 + 8626TIP3 OH280500 8.863 9.564 15.166 0.4131 -0.4136 -0.0465 + 8626TIP3 H180501 8.821 9.640 15.207 2.0874 0.1056 0.7837 + 8626TIP3 H280502 8.840 9.572 15.073 -0.1478 0.6235 0.1607 + 8627TIP3 OH280503 10.525 2.245 12.558 -0.0623 -0.1760 -1.2163 + 8627TIP3 H180504 10.545 2.169 12.613 -0.4051 -0.6022 -1.6724 + 8627TIP3 H280505 10.534 2.320 12.617 -1.8193 -0.7060 -0.1707 + 8628TIP3 OH280506 3.795 0.548 12.090 0.8359 -0.0193 0.0310 + 8628TIP3 H180507 3.856 0.541 12.164 0.2449 -3.5055 0.3579 + 8628TIP3 H280508 3.789 0.459 12.056 -0.1793 1.1729 -3.2731 + 8629TIP3 OH280509 9.220 2.161 13.929 0.3245 0.0829 0.3430 + 8629TIP3 H180510 9.287 2.159 13.997 2.2793 -0.1525 -1.4730 + 8629TIP3 H280511 9.200 2.070 13.911 0.7467 0.0939 -0.2240 + 8630TIP3 OH280512 4.872 5.610 12.548 0.3116 -0.6244 -0.0799 + 8630TIP3 H180513 4.791 5.576 12.586 -0.2337 -0.6319 -1.1921 + 8630TIP3 H280514 4.938 5.543 12.568 0.7056 0.5627 3.1020 + 8631TIP3 OH280515 10.293 2.492 13.422 0.6264 0.3993 0.0739 + 8631TIP3 H180516 10.387 2.488 13.441 0.5426 0.0910 0.4441 + 8631TIP3 H280517 10.255 2.539 13.496 0.4592 0.3066 0.0489 + 8632TIP3 OH280518 10.276 1.204 7.105 -0.1866 -0.1133 0.2130 + 8632TIP3 H180519 10.190 1.214 7.147 -0.1952 0.2949 0.1051 + 8632TIP3 H280520 10.287 1.284 7.053 0.7449 0.3626 1.0985 + 8633TIP3 OH280521 7.131 6.951 9.419 0.1147 0.1363 -0.0397 + 8633TIP3 H180522 7.140 6.955 9.324 1.6638 0.8597 0.1129 + 8633TIP3 H280523 7.061 7.013 9.439 0.1509 0.3815 -0.6467 + 8634TIP3 OH280524 5.254 1.063 11.260 -0.1034 0.1371 0.5079 + 8634TIP3 H180525 5.254 1.159 11.257 -1.6508 0.1806 0.9069 + 8634TIP3 H280526 5.261 1.037 11.168 -0.6552 0.6657 0.3060 + 8635TIP3 OH280527 5.808 9.359 12.509 0.2921 0.2297 0.2522 + 8635TIP3 H180528 5.840 9.270 12.527 -1.2290 0.0279 2.3977 + 8635TIP3 H280529 5.869 9.416 12.556 -0.7449 0.0382 1.8950 + 8636TIP3 OH280530 6.707 8.151 12.635 -0.6341 0.2857 0.5473 + 8636TIP3 H180531 6.691 8.064 12.599 -1.3724 0.0647 1.3483 + 8636TIP3 H280532 6.785 8.182 12.590 0.6987 -1.5070 1.4901 + 8637TIP3 OH280533 1.290 2.870 11.923 -0.7666 0.3619 0.3816 + 8637TIP3 H180534 1.298 2.963 11.905 -1.1395 0.1198 -1.2070 + 8637TIP3 H280535 1.360 2.851 11.985 0.0545 1.4726 -0.1724 + 8638TIP3 OH280536 8.834 0.306 13.032 0.1420 0.2080 -0.0186 + 8638TIP3 H180537 8.814 0.342 13.118 0.3941 -0.8291 0.4992 + 8638TIP3 H280538 8.773 0.349 12.972 -1.7172 -0.8133 1.0615 + 8639TIP3 OH280539 5.184 8.235 8.681 0.0623 -0.2258 -0.3279 + 8639TIP3 H180540 5.232 8.240 8.764 -0.2146 -0.2682 -0.1630 + 8639TIP3 H280541 5.116 8.169 8.697 -0.2372 0.0499 -0.4654 + 8640TIP3 OH280542 5.125 4.122 8.404 0.1489 0.5548 -0.4000 + 8640TIP3 H180543 5.128 4.185 8.477 0.5864 -0.8696 0.8550 + 8640TIP3 H280544 5.034 4.095 8.399 0.5301 -1.2798 1.3908 + 8641TIP3 OH280545 0.222 8.765 11.062 -0.1524 -0.2632 -0.0213 + 8641TIP3 H180546 0.269 8.727 10.988 1.6281 2.0795 -0.2333 + 8641TIP3 H280547 0.176 8.841 11.025 -0.3420 0.1505 1.0053 + 8642TIP3 OH280548 3.079 3.903 14.984 -0.2314 1.0860 -0.2122 + 8642TIP3 H180549 3.167 3.919 14.949 0.4252 1.3549 1.4511 + 8642TIP3 H280550 3.087 3.820 15.030 -2.1078 -1.3627 -3.8693 + 8643TIP3 OH280551 5.791 7.727 13.327 0.4864 -0.3239 -0.0950 + 8643TIP3 H180552 5.812 7.647 13.277 -1.1149 -0.5199 -0.5112 + 8643TIP3 H280553 5.782 7.795 13.261 -0.5568 -0.3442 0.0100 + 8644TIP3 OH280554 4.506 7.569 14.483 0.3491 0.1178 -0.2636 + 8644TIP3 H180555 4.525 7.496 14.541 -0.4012 0.6761 0.7247 + 8644TIP3 H280556 4.522 7.535 14.395 0.1973 -1.1679 0.1854 + 8645TIP3 OH280557 5.684 5.139 12.488 0.5396 -0.4618 0.7135 + 8645TIP3 H180558 5.594 5.122 12.517 0.6821 -0.8151 0.9424 + 8645TIP3 H280559 5.717 5.054 12.459 0.7712 -0.3146 0.5419 + 8646TIP3 OH280560 6.921 9.696 8.916 0.3147 -0.7493 0.0987 + 8646TIP3 H180561 6.877 9.762 8.862 -0.9664 -1.5028 0.1902 + 8646TIP3 H280562 6.904 9.613 8.871 2.5471 -0.9742 -0.4341 + 8647TIP3 OH280563 6.484 2.865 13.225 0.1322 0.5092 0.4529 + 8647TIP3 H180564 6.405 2.912 13.250 -0.4925 -0.4308 0.2732 + 8647TIP3 H280565 6.453 2.785 13.183 1.1738 0.0550 0.5139 + 8648TIP3 OH280566 5.950 7.779 14.683 -0.2221 -0.5390 0.5945 + 8648TIP3 H180567 5.864 7.818 14.700 0.2381 0.9007 -0.2136 + 8648TIP3 H280568 6.010 7.853 14.678 1.0178 -1.4975 0.7973 + 8649TIP3 OH280569 10.500 7.299 14.010 -0.0513 0.0288 -0.7977 + 8649TIP3 H180570 10.478 7.234 14.076 0.7791 1.7934 1.3366 + 8649TIP3 H280571 10.421 7.307 13.956 -1.4547 -0.1658 1.1399 + 8650TIP3 OH280572 5.862 10.880 9.545 -0.1659 0.1065 -0.3026 + 8650TIP3 H180573 5.844 10.959 9.495 3.2404 2.6904 2.0894 + 8650TIP3 H280574 5.835 10.900 9.634 -0.1573 -1.8552 0.1929 + 8651TIP3 OH280575 6.212 5.201 8.155 -0.0820 -0.0703 0.2512 + 8651TIP3 H180576 6.181 5.132 8.096 -0.5693 -2.0461 2.6783 + 8651TIP3 H280577 6.234 5.156 8.236 2.6972 2.2050 0.9529 + 8652TIP3 OH280578 1.855 6.457 13.138 -0.2263 0.5623 -0.2797 + 8652TIP3 H180579 1.809 6.389 13.089 1.9951 -1.0608 -0.2192 + 8652TIP3 H280580 1.872 6.526 13.073 1.1225 -0.7807 -1.4007 + 8653TIP3 OH280581 1.691 1.291 14.187 -0.0647 0.3249 -0.7145 + 8653TIP3 H180582 1.762 1.227 14.190 0.4774 0.9372 -0.2419 + 8653TIP3 H280583 1.630 1.262 14.255 0.6150 0.7969 0.1161 + 8654TIP3 OH280584 0.434 10.002 14.973 0.2884 0.3346 0.0493 + 8654TIP3 H180585 0.426 10.091 15.009 1.7104 0.8883 -0.9090 + 8654TIP3 H280586 0.483 10.014 14.891 -0.3763 -1.2233 -0.6074 + 8655TIP3 OH280587 2.325 3.793 8.923 0.4114 0.1801 -0.4123 + 8655TIP3 H180588 2.306 3.845 8.844 -1.4423 1.4978 0.8072 + 8655TIP3 H280589 2.363 3.857 8.984 -1.0814 -0.0703 0.8142 + 8656TIP3 OH280590 1.200 2.760 8.780 -0.1052 -0.3055 -0.0925 + 8656TIP3 H180591 1.172 2.704 8.853 -1.0719 -0.8482 -0.8549 + 8656TIP3 H280592 1.253 2.703 8.725 -1.3813 -0.6017 -1.0557 + 8657TIP3 OH280593 10.681 4.132 13.170 -0.0943 0.0722 -0.6008 + 8657TIP3 H180594 10.718 4.141 13.082 -0.8792 -0.9387 -1.0542 + 8657TIP3 H280595 10.587 4.143 13.157 -0.0781 1.9380 0.4368 + 8658TIP3 OH280596 2.680 6.026 10.591 -0.2997 0.1588 0.1402 + 8658TIP3 H180597 2.687 5.960 10.523 -4.2268 -0.1805 -0.1777 + 8658TIP3 H280598 2.745 6.093 10.567 -0.5073 -0.6423 -3.1065 + 8659TIP3 OH280599 0.003 7.808 12.578 0.0913 -0.5588 -0.2002 + 8659TIP3 H180600 0.008 7.804 12.482 0.8257 -0.0884 -0.1892 + 8659TIP3 H280601 0.057 7.735 12.608 -0.7753 -1.1988 -0.1334 + 8660TIP3 OH280602 4.714 4.334 12.535 -0.2390 -0.1409 -0.1278 + 8660TIP3 H180603 4.705 4.245 12.501 1.4510 -0.9291 1.3516 + 8660TIP3 H280604 4.625 4.360 12.558 -0.9372 -0.9137 -1.7629 + 8661TIP3 OH280605 9.419 0.898 11.099 0.2671 -0.1952 0.0577 + 8661TIP3 H180606 9.441 0.979 11.054 1.2043 -0.1445 0.5841 + 8661TIP3 H280607 9.462 0.906 11.185 0.3257 -1.2206 0.1329 + 8662TIP3 OH280608 5.391 1.150 13.540 0.5830 -0.0330 0.0923 + 8662TIP3 H180609 5.311 1.172 13.492 1.4658 2.4699 -0.4093 + 8662TIP3 H280610 5.462 1.184 13.485 2.0854 -2.5776 0.3047 + 8663TIP3 OH280611 5.571 0.702 11.215 0.0065 -0.6495 0.2720 + 8663TIP3 H180612 5.599 0.780 11.167 -0.6009 -0.2962 0.4795 + 8663TIP3 H280613 5.484 0.683 11.181 -1.6449 1.2375 3.0895 + 8664TIP3 OH280614 7.493 5.572 9.290 0.0153 0.5434 0.2915 + 8664TIP3 H180615 7.417 5.615 9.252 -0.3928 0.3209 0.8460 + 8664TIP3 H280616 7.517 5.505 9.226 0.3725 1.2729 -0.3604 + 8665TIP3 OH280617 2.405 1.386 13.622 -0.1038 0.5507 0.1845 + 8665TIP3 H180618 2.493 1.425 13.622 -0.1296 0.6975 -1.5668 + 8665TIP3 H280619 2.421 1.292 13.619 -0.0260 0.5365 0.8598 + 8666TIP3 OH280620 8.979 9.393 13.493 0.2145 0.2252 -0.1500 + 8666TIP3 H180621 8.922 9.392 13.570 0.9011 0.4082 0.3700 + 8666TIP3 H280622 8.926 9.355 13.423 -0.8753 1.2895 0.0788 + 8667TIP3 OH280623 0.324 11.062 7.080 -0.2834 0.5122 -0.1546 + 8667TIP3 H180624 0.263 11.105 7.139 0.7240 1.9839 -0.1225 + 8667TIP3 H280625 0.411 11.083 7.116 0.3830 1.8281 -2.3287 + 8668TIP3 OH280626 1.631 2.725 11.375 0.4261 0.0405 0.0023 + 8668TIP3 H180627 1.680 2.645 11.393 -1.1273 -1.0614 -0.4486 + 8668TIP3 H280628 1.692 2.779 11.323 1.1581 -1.2828 -0.5791 + 8669TIP3 OH280629 6.155 8.997 10.233 0.4562 -0.2083 0.5910 + 8669TIP3 H180630 6.060 9.008 10.232 0.2793 -0.8821 3.2025 + 8669TIP3 H280631 6.189 9.085 10.248 0.1833 -0.1221 0.7045 + 8670TIP3 OH280632 3.505 9.316 10.164 0.1187 -0.6517 0.4856 + 8670TIP3 H180633 3.559 9.261 10.107 -0.5002 1.6610 -2.6182 + 8670TIP3 H280634 3.558 9.394 10.178 -0.2010 -0.7323 2.2872 + 8671TIP3 OH280635 3.274 1.885 8.529 0.3140 0.3832 -0.0871 + 8671TIP3 H180636 3.251 1.848 8.615 -0.9702 0.0384 -0.5597 + 8671TIP3 H280637 3.237 1.973 8.530 -0.4500 0.0717 -0.6056 + 8672TIP3 OH280638 11.587 9.297 10.227 0.0830 0.1841 -0.1392 + 8672TIP3 H180639 11.494 9.283 10.210 0.1124 -0.1879 -0.0141 + 8672TIP3 H280640 11.623 9.208 10.233 -0.0005 0.2485 2.2251 + 8673TIP3 OH280641 8.242 9.428 10.609 -0.8384 0.2658 0.5828 + 8673TIP3 H180642 8.187 9.502 10.582 0.1439 1.0225 0.5961 + 8673TIP3 H280643 8.330 9.452 10.580 -0.5999 -1.2032 0.0070 + 8674TIP3 OH280644 10.378 7.175 10.925 -0.3214 -0.1833 0.1443 + 8674TIP3 H180645 10.315 7.111 10.959 -0.1618 0.6831 2.2013 + 8674TIP3 H280646 10.435 7.194 10.999 0.1471 1.7288 -0.6510 + 8675TIP3 OH280647 3.883 4.069 12.068 -0.2399 0.3594 -0.2871 + 8675TIP3 H180648 3.931 4.005 12.121 -2.6701 0.2845 1.9951 + 8675TIP3 H280649 3.914 4.154 12.099 -1.9426 0.3278 1.7086 + 8676TIP3 OH280650 7.824 11.454 11.686 0.6613 0.1240 0.1180 + 8676TIP3 H180651 7.753 11.419 11.739 0.5698 -1.5217 -1.0332 + 8676TIP3 H280652 7.799 11.545 11.668 -0.9119 -0.2891 0.1226 + 8677TIP3 OH280653 3.863 8.218 13.754 -0.3088 0.0613 0.2244 + 8677TIP3 H180654 3.946 8.265 13.739 -0.6219 0.8863 1.0277 + 8677TIP3 H280655 3.888 8.144 13.809 0.3928 -1.4660 -1.9931 + 8678TIP3 OH280656 3.053 8.969 13.270 0.5488 0.2660 -0.2450 + 8678TIP3 H180657 3.097 8.885 13.284 0.9911 0.6743 0.9405 + 8678TIP3 H280658 3.112 9.018 13.212 1.4588 0.6181 0.9305 + 8679TIP3 OH280659 0.577 11.265 8.503 0.4159 0.4271 0.1596 + 8679TIP3 H180660 0.503 11.253 8.444 -0.4604 -3.9370 1.7102 + 8679TIP3 H280661 0.544 11.322 8.572 -1.3029 -0.7724 0.3973 + 8680TIP3 OH280662 8.686 8.591 12.280 -0.0939 0.5247 -0.0009 + 8680TIP3 H180663 8.618 8.529 12.302 2.2026 -1.5933 1.6932 + 8680TIP3 H280664 8.712 8.630 12.363 2.3067 -0.4930 -0.1986 + 8681TIP3 OH280665 1.722 7.613 11.244 0.2352 0.2746 0.1568 + 8681TIP3 H180666 1.748 7.580 11.158 -1.8628 2.1355 -1.2936 + 8681TIP3 H280667 1.655 7.552 11.274 0.0892 0.3145 -0.0906 + 8682TIP3 OH280668 8.287 10.922 13.836 -0.0736 -0.0532 0.0250 + 8682TIP3 H180669 8.339 10.859 13.787 0.5779 0.2504 0.3160 + 8682TIP3 H280670 8.350 10.987 13.868 -0.7546 0.9127 -0.5051 + 8683TIP3 OH280671 3.872 6.931 8.639 0.1444 -0.0119 0.1121 + 8683TIP3 H180672 3.934 6.987 8.684 0.4415 0.0133 -0.3188 + 8683TIP3 H280673 3.926 6.865 8.594 -0.0474 0.6979 -1.2103 + 8684TIP3 OH280674 1.793 2.930 10.186 -0.4178 -0.0709 -0.0462 + 8684TIP3 H180675 1.786 2.840 10.219 -0.9753 0.6172 1.8613 + 8684TIP3 H280676 1.703 2.963 10.190 -0.2789 0.4536 -1.1228 + 8685TIP3 OH280677 8.164 5.585 13.090 -0.0334 -0.0988 -1.2548 + 8685TIP3 H180678 8.236 5.647 13.082 1.2966 -1.4003 -0.0960 + 8685TIP3 H280679 8.195 5.521 13.154 -2.8110 0.0663 0.4256 + 8686TIP3 OH280680 4.596 3.678 11.291 -0.5760 -0.1260 0.3106 + 8686TIP3 H180681 4.506 3.656 11.269 -0.6437 -0.5085 0.9534 + 8686TIP3 H280682 4.648 3.646 11.217 -1.0291 0.7367 -0.3990 + 8687TIP3 OH280683 5.775 4.060 14.487 0.4016 -0.2217 0.4103 + 8687TIP3 H180684 5.781 3.990 14.422 -0.3287 1.0491 -1.1037 + 8687TIP3 H280685 5.813 4.137 14.444 -1.5991 1.0749 0.8109 + 8688TIP3 OH280686 6.990 6.590 12.353 0.0052 0.0235 0.3459 + 8688TIP3 H180687 6.897 6.611 12.351 -0.0415 -0.1928 -0.9335 + 8688TIP3 H280688 6.994 6.495 12.358 0.1294 -0.0323 -0.5817 + 8689TIP3 OH280689 3.144 3.265 11.505 0.4894 0.2000 0.0869 + 8689TIP3 H180690 3.132 3.188 11.562 1.0989 -0.2704 -0.4041 + 8689TIP3 H280691 3.233 3.255 11.471 1.2141 2.0119 1.3171 + 8690TIP3 OH280692 0.687 1.579 14.007 -0.2006 -0.1811 0.0149 + 8690TIP3 H180693 0.781 1.566 14.008 -0.2667 -0.7430 -0.5390 + 8690TIP3 H280694 0.671 1.642 13.937 -0.0541 1.5727 1.4969 + 8691TIP3 OH280695 11.478 6.427 12.762 0.0567 -0.3016 -0.0309 + 8691TIP3 H180696 11.431 6.488 12.818 -0.3834 0.1019 -0.8175 + 8691TIP3 H280697 11.571 6.447 12.776 -0.0930 1.3591 -1.1098 + 8692TIP3 OH280698 2.389 8.644 14.361 0.2667 -0.4060 0.6014 + 8692TIP3 H180699 2.366 8.552 14.371 2.4625 -0.9428 1.0952 + 8692TIP3 H280700 2.365 8.665 14.271 -1.8209 -0.9334 0.9739 + 8693TIP3 OH280701 4.842 3.131 2.307 0.2891 0.3851 0.1511 + 8693TIP3 H180702 4.914 3.133 2.369 -0.0700 -1.5546 0.7313 + 8693TIP3 H280703 4.769 3.171 2.354 0.4921 0.5683 0.3110 + 8694TIP3 OH280704 0.171 10.911 12.732 -0.6195 -0.0539 -0.5439 + 8694TIP3 H180705 0.156 10.817 12.745 2.0522 -0.5867 -0.7128 + 8694TIP3 H280706 0.215 10.917 12.647 0.1985 1.2125 -0.0689 + 8695TIP3 OH280707 2.578 2.594 9.354 -0.2486 0.3620 0.0835 + 8695TIP3 H180708 2.573 2.612 9.260 -0.7919 0.9419 0.2241 + 8695TIP3 H280709 2.671 2.602 9.375 0.3940 -2.7178 -0.9782 + 8696TIP3 OH280710 2.856 8.253 8.476 0.5435 0.2176 0.7116 + 8696TIP3 H180711 2.881 8.341 8.502 -1.3467 0.9242 0.3258 + 8696TIP3 H280712 2.760 8.252 8.483 0.5400 -1.9968 1.2864 + 8697TIP3 OH280713 3.167 0.276 9.225 0.2685 0.1743 0.2475 + 8697TIP3 H180714 3.087 0.308 9.267 1.0203 1.6849 0.5895 + 8697TIP3 H280715 3.153 0.292 9.132 -0.0069 0.0052 0.2575 + 8698TIP3 OH280716 9.140 11.421 13.792 -0.3105 -0.2867 -0.0629 + 8698TIP3 H180717 9.133 11.516 13.801 0.7922 -0.0459 -1.5323 + 8698TIP3 H280718 9.184 11.393 13.873 -0.5377 0.4532 0.3267 + 8699TIP3 OH280719 2.666 4.459 0.486 -0.1486 0.6491 -0.3267 + 8699TIP3 H180720 2.621 4.385 0.446 1.2838 0.4790 -1.7046 + 8699TIP3 H280721 2.667 4.526 0.418 -1.5626 2.0427 0.9540 + 8700TIP3 OH280722 5.781 2.999 10.380 0.4842 -0.1045 -0.2385 + 8700TIP3 H180723 5.850 3.030 10.322 0.4160 -2.2250 -1.5575 + 8700TIP3 H280724 5.701 3.038 10.345 0.9047 2.1708 1.1552 + 8701TIP3 OH280725 7.073 10.450 14.478 0.6102 -0.5618 -0.0070 + 8701TIP3 H180726 6.990 10.407 14.499 0.1234 0.2812 -0.1776 + 8701TIP3 H280727 7.131 10.429 14.551 -0.0079 -0.4756 0.5127 + 8702TIP3 OH280728 2.970 10.494 8.771 0.6143 -0.1847 -0.1484 + 8702TIP3 H180729 3.004 10.534 8.691 -1.9056 2.3049 -0.1228 + 8702TIP3 H280730 2.905 10.432 8.740 -2.2455 2.6001 -0.1914 + 8703TIP3 OH280731 1.696 5.139 8.340 -0.0510 1.1245 0.2168 + 8703TIP3 H180732 1.625 5.153 8.403 -0.9944 -0.4773 -0.4349 + 8703TIP3 H280733 1.767 5.102 8.391 -0.2812 1.2075 0.6019 + 8704TIP3 OH280734 11.386 2.421 8.345 -0.6784 -0.6570 0.1346 + 8704TIP3 H180735 11.360 2.351 8.285 0.7008 -1.2654 0.2033 + 8704TIP3 H280736 11.397 2.378 8.430 0.1437 -0.3665 0.1870 + 8705TIP3 OH280737 1.147 10.388 14.589 -0.1272 0.5886 0.0087 + 8705TIP3 H180738 1.154 10.387 14.684 -1.1170 -2.1307 0.1303 + 8705TIP3 H280739 1.215 10.327 14.559 -0.7785 0.2941 -0.9118 + 8706TIP3 OH280740 8.867 8.831 11.723 0.2198 0.6239 -0.1895 + 8706TIP3 H180741 8.955 8.825 11.687 0.5649 1.5372 0.4633 + 8706TIP3 H280742 8.824 8.897 11.669 -0.2062 -0.1074 -0.7629 + 8707TIP3 OH280743 8.458 1.887 9.979 0.6439 0.5045 -0.2346 + 8707TIP3 H180744 8.399 1.929 10.041 -0.2248 -0.1227 -0.6225 + 8707TIP3 H280745 8.498 1.816 10.029 0.2199 0.2292 -0.2805 + 8708TIP3 OH280746 8.056 5.619 11.925 -0.1732 -0.1010 -1.2952 + 8708TIP3 H180747 8.024 5.679 11.993 -0.0498 1.5457 -2.6376 + 8708TIP3 H280748 7.991 5.548 11.924 -0.2090 -0.1318 0.4801 + 8709TIP3 OH280749 10.152 10.034 20.128 0.5379 -0.3603 0.3205 + 8709TIP3 H180750 10.145 9.946 20.165 -0.9697 -1.0316 -1.4290 + 8709TIP3 H280751 10.126 10.092 20.200 -0.2260 -1.4709 0.9721 + 8710TIP3 OH280752 0.234 0.633 10.012 -0.5770 0.2502 -0.1228 + 8710TIP3 H180753 0.158 0.606 10.065 0.4162 -0.0695 1.1831 + 8710TIP3 H280754 0.265 0.713 10.053 0.6875 -0.4270 0.3020 + 8711TIP3 OH280755 9.451 8.104 7.837 -0.0920 -0.5737 -0.3336 + 8711TIP3 H180756 9.442 8.185 7.788 -1.6995 -1.3457 -1.4249 + 8711TIP3 H280757 9.371 8.055 7.817 0.0862 -1.7595 1.5448 + 8712TIP3 OH280758 4.115 5.807 6.877 0.1291 -0.0724 -0.1341 + 8712TIP3 H180759 4.102 5.896 6.845 0.0248 0.3803 1.1212 + 8712TIP3 H280760 4.204 5.806 6.911 0.0911 -0.4055 -0.0383 + 8713TIP3 OH280761 1.571 8.613 9.128 -0.0288 0.1723 -0.4965 + 8713TIP3 H180762 1.549 8.534 9.080 1.5690 -0.0078 -0.9707 + 8713TIP3 H280763 1.665 8.624 9.115 0.2993 0.6278 1.8317 + 8714TIP3 OH280764 6.421 8.140 12.474 0.4355 -0.0745 -0.5973 + 8714TIP3 H180765 6.457 8.194 12.404 2.1250 -1.3522 -0.7731 + 8714TIP3 H280766 6.494 8.085 12.502 -0.2721 0.1508 1.9463 + 8715TIP3 OH280767 3.250 10.342 8.811 0.0566 0.4783 0.2751 + 8715TIP3 H180768 3.303 10.321 8.734 0.3383 -0.7509 0.7668 + 8715TIP3 H280769 3.194 10.414 8.783 2.1442 2.0295 -0.1953 + 8716TIP3 OH280770 5.327 9.261 8.274 -0.2474 0.0467 -0.4097 + 8716TIP3 H180771 5.405 9.314 8.290 -0.0473 -0.2079 -0.5328 + 8716TIP3 H280772 5.339 9.225 8.186 0.3611 -1.4298 0.2376 + 8717TIP3 OH280773 0.311 0.266 10.135 0.3419 0.2647 -0.4028 + 8717TIP3 H180774 0.394 0.231 10.103 1.2717 -0.1789 2.2446 + 8717TIP3 H280775 0.323 0.275 10.230 -2.5236 0.5112 0.0468 + 8718TIP3 OH280776 10.326 2.834 10.582 -0.3598 0.3334 -0.0045 + 8718TIP3 H180777 10.309 2.928 10.588 -0.0796 0.3329 1.1363 + 8718TIP3 H280778 10.348 2.808 10.672 -0.2883 -0.7951 -0.3292 + 8719TIP3 OH280779 7.960 0.910 13.109 0.0899 0.0714 -0.5378 + 8719TIP3 H180780 7.899 0.844 13.079 0.2960 0.0138 -0.8357 + 8719TIP3 H280781 8.014 0.930 13.032 -0.9822 1.7380 -0.9022 + 8720TIP3 OH280782 4.958 6.230 11.495 -0.8526 0.3195 0.1533 + 8720TIP3 H180783 4.983 6.140 11.512 0.6616 0.3032 -1.8260 + 8720TIP3 H280784 4.939 6.233 11.401 -0.3984 2.1372 0.0688 + 8721TIP3 OH280785 3.341 2.673 8.804 0.4202 -0.6056 0.0047 + 8721TIP3 H180786 3.339 2.577 8.799 2.5182 -0.8089 1.6387 + 8721TIP3 H280787 3.378 2.700 8.720 -1.4148 -1.0832 -1.0141 + 8722TIP3 OH280788 3.735 11.254 11.379 0.0510 0.1601 -0.3596 + 8722TIP3 H180789 3.640 11.247 11.369 0.2557 -0.2142 -2.4117 + 8722TIP3 H280790 3.768 11.167 11.357 0.9196 0.5270 -0.5549 + 8723TIP3 OH280791 0.138 3.625 9.890 0.3516 0.4018 -0.9109 + 8723TIP3 H180792 0.179 3.702 9.853 1.0873 0.1468 -0.6407 + 8723TIP3 H280793 0.104 3.654 9.975 -1.7929 1.1224 -1.9381 + 8724TIP3 OH280794 5.402 9.119 9.995 -0.2427 -0.3944 0.1906 + 8724TIP3 H180795 5.447 9.112 10.079 1.1405 -2.4351 -0.6646 + 8724TIP3 H280796 5.315 9.083 10.012 -0.0460 -0.5931 0.8037 + 8725TIP3 OH280797 4.774 6.525 10.154 0.0263 -0.6261 -0.5621 + 8725TIP3 H180798 4.835 6.486 10.092 1.6261 0.6229 0.1525 + 8725TIP3 H280799 4.727 6.591 10.104 1.0274 0.1013 -0.5717 + 8726TIP3 OH280800 3.207 1.368 13.654 0.0651 -0.1057 0.6864 + 8726TIP3 H180801 3.136 1.433 13.660 0.0999 -0.0651 0.6610 + 8726TIP3 H280802 3.185 1.315 13.577 0.3412 0.2422 0.3628 + 8727TIP3 OH280803 8.673 4.565 15.290 -0.3052 -0.4165 -0.5782 + 8727TIP3 H180804 8.722 4.494 15.330 -0.3957 -0.7792 -1.1091 + 8727TIP3 H280805 8.702 4.566 15.199 -1.0291 -0.4041 -0.8098 + 8728TIP3 OH280806 5.649 9.182 10.806 0.6615 -0.6100 0.1118 + 8728TIP3 H180807 5.684 9.106 10.760 -1.2446 -0.5615 -1.5821 + 8728TIP3 H280808 5.722 9.245 10.807 1.2796 -1.2375 -1.4332 + 8729TIP3 OH280809 3.841 11.300 14.698 -0.2026 -0.3787 0.1627 + 8729TIP3 H180810 3.873 11.269 14.783 1.1800 0.6975 0.0649 + 8729TIP3 H280811 3.797 11.382 14.718 -0.5220 -0.4855 -0.0851 + 8730TIP3 OH280812 1.416 6.281 7.849 0.0156 -0.6027 0.0457 + 8730TIP3 H180813 1.330 6.261 7.888 -0.2582 -0.9140 -0.6976 + 8730TIP3 H280814 1.423 6.220 7.776 0.8030 -0.4557 -0.0026 + 8731TIP3 OH280815 10.981 2.282 12.575 -0.4504 0.0715 0.0657 + 8731TIP3 H180816 10.950 2.335 12.648 -0.6504 1.6397 -1.1110 + 8731TIP3 H280817 11.075 2.300 12.571 0.4651 -3.2527 2.4761 + 8732TIP3 OH280818 4.066 5.021 10.788 -0.5874 0.3018 0.7372 + 8732TIP3 H180819 4.113 5.006 10.706 0.6610 0.7132 1.3389 + 8732TIP3 H280820 4.072 4.937 10.834 0.0269 0.4972 1.0267 + 8733TIP3 OH280821 0.102 2.313 13.626 0.4107 -0.1326 -0.2960 + 8733TIP3 H180822 0.121 2.258 13.702 2.4763 1.1590 0.2346 + 8733TIP3 H280823 0.182 2.309 13.574 0.0578 1.1712 -0.9782 + 8734TIP3 OH280824 0.542 3.510 8.181 0.9662 0.5518 0.0276 + 8734TIP3 H180825 0.529 3.601 8.209 1.8900 0.7419 -0.1405 + 8734TIP3 H280826 0.597 3.517 8.103 1.7670 -0.2040 0.5164 + 8735TIP3 OH280827 2.104 2.406 11.246 -0.2162 0.4250 0.7045 + 8735TIP3 H180828 2.188 2.434 11.284 -1.5041 4.5908 0.9779 + 8735TIP3 H280829 2.046 2.397 11.322 -0.3022 -1.7544 0.4523 + 8736TIP3 OH280830 6.236 3.784 9.073 0.0672 -0.2635 -0.0384 + 8736TIP3 H180831 6.166 3.742 9.122 -0.7789 1.3785 0.2053 + 8736TIP3 H280832 6.268 3.854 9.130 1.6976 -0.7470 -0.2865 + 8737TIP3 OH280833 9.275 7.551 7.769 -0.1449 0.5516 0.4917 + 8737TIP3 H180834 9.276 7.516 7.858 -0.5310 -0.6889 0.0368 + 8737TIP3 H280835 9.214 7.494 7.722 0.8855 0.5073 -0.8368 + 8738TIP3 OH280836 3.839 10.133 14.545 0.1070 0.4033 0.6237 + 8738TIP3 H180837 3.789 10.193 14.600 -0.7786 0.9704 -0.7642 + 8738TIP3 H280838 3.838 10.051 14.594 0.4261 1.2015 2.0463 + 8739TIP3 OH280839 9.464 10.690 8.444 0.0140 0.2001 -0.6450 + 8739TIP3 H180840 9.534 10.656 8.388 0.3070 1.1477 -0.8720 + 8739TIP3 H280841 9.462 10.784 8.425 0.6132 0.6907 1.4259 + 8740TIP3 OH280842 11.514 1.365 9.508 0.3225 0.4024 0.5676 + 8740TIP3 H180843 11.458 1.437 9.482 -0.3510 -0.9240 -2.0052 + 8740TIP3 H280844 11.499 1.355 9.603 -1.7212 1.7828 0.4459 + 8741TIP3 OH280845 5.699 10.252 8.823 0.3058 -0.1743 -0.2683 + 8741TIP3 H180846 5.781 10.214 8.855 0.3580 0.2370 0.1046 + 8741TIP3 H280847 5.654 10.280 8.903 1.0651 2.1630 -0.5773 + 8742TIP3 OH280848 3.654 8.846 8.210 0.0264 -0.0277 -0.0259 + 8742TIP3 H180849 3.714 8.830 8.283 -0.3863 3.1044 1.1710 + 8742TIP3 H280850 3.712 8.866 8.136 0.4582 0.4057 0.4228 + 8743TIP3 OH280851 4.379 8.240 11.298 0.5571 -0.1345 -0.1246 + 8743TIP3 H180852 4.424 8.192 11.367 -0.4224 -0.1332 0.5256 + 8743TIP3 H280853 4.286 8.222 11.312 0.1906 1.5217 -0.1837 + 8744TIP3 OH280854 8.590 11.035 9.347 -0.2179 -0.2722 -0.4458 + 8744TIP3 H180855 8.647 11.047 9.271 2.1932 -1.4572 1.0728 + 8744TIP3 H280856 8.539 10.956 9.326 0.1315 -0.3574 -0.9985 + 8745TIP3 OH280857 11.117 6.934 12.411 0.0013 0.3039 -0.7300 + 8745TIP3 H180858 11.050 6.884 12.364 -0.9947 0.9400 -0.0265 + 8745TIP3 H280859 11.168 6.977 12.341 1.4937 -2.3413 -1.4130 + 8746TIP3 OH280860 1.081 8.568 11.470 -0.1361 -0.1360 0.1724 + 8746TIP3 H180861 1.160 8.590 11.519 0.4729 -0.4763 -0.6387 + 8746TIP3 H280862 1.036 8.652 11.458 1.5995 0.5707 -1.9339 + 8747TIP3 OH280863 7.372 6.680 8.685 -0.5697 -0.5851 -0.0511 + 8747TIP3 H180864 7.380 6.586 8.702 0.6941 -0.3277 0.9617 + 8747TIP3 H280865 7.363 6.687 8.590 1.1648 -1.6556 -0.3399 + 8748TIP3 OH280866 0.452 2.330 12.265 -0.4445 0.3095 0.5031 + 8748TIP3 H180867 0.373 2.376 12.237 -0.2461 -0.0256 -0.6865 + 8748TIP3 H280868 0.517 2.399 12.278 -0.2868 0.4223 -0.7863 + 8749TIP3 OH280869 9.085 1.533 12.904 0.1497 0.0558 -0.6579 + 8749TIP3 H180870 9.044 1.504 12.822 0.0668 -1.6330 -0.0596 + 8749TIP3 H280871 9.034 1.491 12.973 0.8378 0.6395 0.2402 + 8750TIP3 OH280872 0.786 4.286 7.428 -0.3982 0.4384 -0.0502 + 8750TIP3 H180873 0.797 4.357 7.365 -0.3203 0.0012 -0.5330 + 8750TIP3 H280874 0.700 4.248 7.407 -1.8849 2.3049 2.1508 + 8751TIP3 OH280875 10.218 6.690 10.924 -0.1737 -0.1825 -0.4201 + 8751TIP3 H180876 10.139 6.719 10.970 -0.8211 -1.6623 -0.5530 + 8751TIP3 H280877 10.281 6.674 10.994 -1.9269 -4.8822 0.4229 + 8752TIP3 OH280878 3.617 9.976 9.267 -0.0549 0.0407 -0.0707 + 8752TIP3 H180879 3.682 9.956 9.334 2.0879 0.3790 -1.9358 + 8752TIP3 H280880 3.645 10.060 9.231 -1.1190 -0.1456 -1.4046 + 8753TIP3 OH280881 10.865 7.116 13.039 0.2947 -0.0728 -0.0311 + 8753TIP3 H180882 10.899 7.168 12.966 2.6390 -0.0680 0.9826 + 8753TIP3 H280883 10.835 7.035 12.998 2.5389 -0.5145 -0.9829 + 8754TIP3 OH280884 2.118 10.006 9.422 -0.0267 0.0409 0.3789 + 8754TIP3 H180885 2.109 10.066 9.348 0.9378 1.5832 1.4589 + 8754TIP3 H280886 2.182 9.941 9.392 -1.1608 -0.5742 -0.8377 + 8755TIP3 OH280887 0.637 5.734 8.274 0.4202 -0.8054 -0.3828 + 8755TIP3 H180888 0.619 5.756 8.365 0.1486 1.7745 -0.9786 + 8755TIP3 H280889 0.558 5.688 8.244 0.3124 -1.2297 0.5186 + 8756TIP3 OH280890 10.919 6.059 12.534 -0.5006 -0.2774 0.6297 + 8756TIP3 H180891 10.972 6.134 12.560 -2.4063 1.9782 -1.4482 + 8756TIP3 H280892 10.937 6.050 12.440 -2.3319 -0.6377 0.2885 + 8757TIP3 OH280893 2.295 0.984 7.598 0.4625 0.3523 0.2464 + 8757TIP3 H180894 2.313 0.942 7.682 -1.6728 0.7531 0.9779 + 8757TIP3 H280895 2.219 0.935 7.564 0.8084 0.7077 -1.0778 + 8758TIP3 OH280896 6.096 7.899 8.675 -0.1109 0.3399 -0.0592 + 8758TIP3 H180897 6.156 7.874 8.605 -0.7627 -0.2275 -0.4252 + 8758TIP3 H280898 6.087 7.994 8.665 -0.8663 0.1679 -1.3069 + 8759TIP3 OH280899 4.976 8.129 9.224 0.4100 1.0591 -0.1057 + 8759TIP3 H180900 5.024 8.150 9.145 0.0168 -0.0234 -0.6544 + 8759TIP3 H280901 5.044 8.104 9.287 0.6542 0.9368 -0.4169 + 8760TIP3 OH280902 4.545 0.206 7.941 -0.1916 -0.1789 0.6637 + 8760TIP3 H180903 4.542 0.263 8.018 2.5821 -0.0083 0.7216 + 8760TIP3 H280904 4.469 0.234 7.889 -0.8407 1.2423 2.2692 + 8761TIP3 OH280905 0.105 11.155 13.458 0.4360 -0.1833 -0.6154 + 8761TIP3 H180906 0.183 11.182 13.507 0.5957 0.4353 -1.2078 + 8761TIP3 H280907 0.038 11.218 13.484 0.1908 -0.5701 -0.2935 + 8762TIP3 OH280908 6.732 2.256 8.656 0.1767 -0.2139 -0.0472 + 8762TIP3 H180909 6.684 2.309 8.720 0.8917 0.3050 0.0658 + 8762TIP3 H280910 6.712 2.166 8.679 -0.5482 -0.0090 0.1494 + 8763TIP3 OH280911 4.785 0.401 9.788 0.1404 0.2288 0.7206 + 8763TIP3 H180912 4.722 0.466 9.757 1.1477 0.1134 -1.8904 + 8763TIP3 H280913 4.741 0.317 9.775 1.2970 -0.0007 -2.9507 + 8764TIP3 OH280914 1.882 3.919 14.423 -0.0379 -0.3217 0.2518 + 8764TIP3 H180915 1.926 3.931 14.507 0.4571 -1.8671 0.2512 + 8764TIP3 H280916 1.798 3.879 14.446 -0.5264 0.5742 0.0883 + 8765TIP3 OH280917 10.407 3.844 11.689 -0.0888 -0.2888 -0.0286 + 8765TIP3 H180918 10.330 3.801 11.724 0.1973 -1.1015 -0.3747 + 8765TIP3 H280919 10.375 3.927 11.653 -0.2140 1.2544 3.2804 + 8766TIP3 OH280920 6.728 8.577 14.334 -0.5745 -0.0924 0.3901 + 8766TIP3 H180921 6.651 8.521 14.335 0.0139 -0.9336 1.2915 + 8766TIP3 H280922 6.801 8.518 14.351 0.2445 0.7258 -0.1646 + 8767TIP3 OH280923 2.765 11.528 8.078 0.0100 -0.5166 -0.2796 + 8767TIP3 H180924 2.804 11.452 8.121 1.2810 0.0282 -0.4318 + 8767TIP3 H280925 2.689 11.492 8.031 0.2012 -1.5735 0.1916 + 8768TIP3 OH280926 9.658 0.145 11.362 0.3048 0.0511 -0.7177 + 8768TIP3 H180927 9.585 0.086 11.380 -0.5328 1.1067 -0.6408 + 8768TIP3 H280928 9.736 0.093 11.383 -0.3401 -1.4943 -1.9203 + 8769TIP3 OH280929 7.563 9.365 11.750 -0.1331 0.0327 0.1774 + 8769TIP3 H180930 7.648 9.391 11.715 -0.4252 0.2319 -0.3993 + 8769TIP3 H280931 7.584 9.304 11.821 0.4708 -0.8255 -0.7050 + 8770TIP3 OH280932 7.796 11.221 10.570 -0.1784 0.0692 0.5249 + 8770TIP3 H180933 7.770 11.296 10.623 -0.1959 1.8397 -1.8135 + 8770TIP3 H280934 7.884 11.199 10.601 1.4408 3.5102 -1.0208 + 8771TIP3 OH280935 7.841 7.908 9.372 -0.1145 -0.0580 -0.4534 + 8771TIP3 H180936 7.884 7.834 9.331 0.3889 0.3405 -0.6630 + 8771TIP3 H280937 7.820 7.967 9.300 -1.6829 -0.5613 -0.4463 + 8772TIP3 OH280938 8.374 11.398 12.042 -0.0407 0.1811 0.0729 + 8772TIP3 H180939 8.372 11.413 12.136 -1.3516 -0.8038 0.2162 + 8772TIP3 H280940 8.284 11.374 12.019 0.5509 -0.9259 -1.2022 + 8773TIP3 OH280941 5.967 6.701 10.684 -0.4060 -0.3242 -0.3786 + 8773TIP3 H180942 5.985 6.608 10.672 2.2955 0.2008 -1.0224 + 8773TIP3 H280943 5.919 6.727 10.606 -0.2771 -0.9812 -0.6787 + 8774TIP3 OH280944 7.794 6.598 9.472 0.4142 0.1115 -0.0799 + 8774TIP3 H180945 7.743 6.524 9.505 0.1800 -0.3127 -1.3404 + 8774TIP3 H280946 7.820 6.646 9.551 -1.3468 -0.0289 0.6401 + 8775TIP3 OH280947 8.094 9.694 9.474 0.0783 -0.9101 0.2456 + 8775TIP3 H180948 8.000 9.693 9.495 0.0063 -0.1427 -0.0287 + 8775TIP3 H280949 8.130 9.620 9.524 -0.3355 -0.0185 1.9204 + 8776TIP3 OH280950 6.121 5.092 8.614 0.1824 -0.1967 0.3561 + 8776TIP3 H180951 6.031 5.061 8.624 0.5131 -0.7801 1.6891 + 8776TIP3 H280952 6.142 5.072 8.523 -0.0922 -2.6872 0.7573 + 8777TIP3 OH280953 1.854 1.352 12.279 -0.1260 0.4941 -0.4488 + 8777TIP3 H180954 1.760 1.358 12.297 -0.1624 -0.4039 -0.3221 + 8777TIP3 H280955 1.895 1.350 12.365 0.0308 1.0064 -0.5041 + 8778TIP3 OH280956 3.832 2.577 8.918 -0.0721 0.0770 -0.5156 + 8778TIP3 H180957 3.884 2.655 8.938 0.2378 0.0434 -1.1325 + 8778TIP3 H280958 3.891 2.504 8.935 -0.8054 -0.1144 1.4002 + 8779TIP3 OH280959 1.356 5.246 14.101 -0.2054 -0.3539 -0.6756 + 8779TIP3 H180960 1.424 5.299 14.058 1.4182 -0.7875 1.2079 + 8779TIP3 H280961 1.283 5.307 14.115 1.2834 1.2384 0.6513 + 8780TIP3 OH280962 9.353 10.129 8.650 0.0327 0.0020 0.1619 + 8780TIP3 H180963 9.266 10.132 8.611 -0.7409 0.1528 1.8139 + 8780TIP3 H280964 9.370 10.219 8.679 1.0436 0.1218 -0.7359 + 8781TIP3 OH280965 4.085 7.449 10.850 -0.2694 0.0413 0.0708 + 8781TIP3 H180966 4.126 7.483 10.930 -2.1687 0.1965 1.0584 + 8781TIP3 H280967 4.090 7.354 10.859 0.4882 0.0516 -0.1757 + 8782TIP3 OH280968 8.998 4.860 8.116 0.5387 0.8486 -0.1256 + 8782TIP3 H180969 9.014 4.773 8.152 1.0294 0.5814 -0.9497 + 8782TIP3 H280970 9.049 4.861 8.034 0.3429 1.8193 -0.2436 + 8783TIP3 OH280971 3.704 6.765 9.580 -0.1274 -0.3820 0.3710 + 8783TIP3 H180972 3.661 6.835 9.629 0.5177 1.0111 -0.9853 + 8783TIP3 H280973 3.631 6.713 9.546 -0.6302 -0.0811 0.9533 + 8784TIP3 OH280974 9.863 7.319 13.044 0.4431 -0.2611 0.1535 + 8784TIP3 H180975 9.899 7.403 13.018 -3.2219 1.3745 -0.2699 + 8784TIP3 H280976 9.886 7.260 12.972 1.7317 0.7489 -0.3035 + 8785TIP3 OH280977 6.793 10.520 12.255 0.4897 0.3048 -0.0940 + 8785TIP3 H180978 6.845 10.588 12.212 0.2618 2.4437 2.7832 + 8785TIP3 H280979 6.705 10.530 12.217 0.3319 2.0091 0.6529 + 8786TIP3 OH280980 6.757 8.397 8.134 -0.2819 -0.3308 0.2100 + 8786TIP3 H180981 6.783 8.482 8.098 1.0085 -1.1030 -0.7858 + 8786TIP3 H280982 6.805 8.390 8.217 -0.2666 -0.1531 0.2156 + 8787TIP3 OH280983 4.689 2.253 9.080 -0.1293 -0.2120 -0.2345 + 8787TIP3 H180984 4.651 2.328 9.035 -0.2850 -1.3330 -2.0962 + 8787TIP3 H280985 4.689 2.278 9.173 -0.9518 1.7173 -0.6985 + 8788TIP3 OH280986 6.471 3.944 9.691 0.1085 0.1504 0.4034 + 8788TIP3 H180987 6.482 4.019 9.632 0.4586 -0.3081 -0.1288 + 8788TIP3 H280988 6.470 3.982 9.779 -0.3512 0.8379 0.1054 + 8789TIP3 OH280989 2.542 1.920 13.889 0.1082 -0.2717 -0.0106 + 8789TIP3 H180990 2.596 1.992 13.922 1.1260 0.3552 -2.8131 + 8789TIP3 H280991 2.453 1.956 13.885 0.0494 -0.1992 1.3920 + 8790TIP3 OH280992 8.490 0.722 13.953 -0.5937 -0.2111 -0.5162 + 8790TIP3 H180993 8.545 0.779 13.898 -1.0344 0.9176 0.1828 + 8790TIP3 H280994 8.402 0.732 13.917 -0.7888 0.0992 0.0378 + 8791TIP3 OH280995 8.242 6.164 9.457 0.1198 -0.0667 0.3066 + 8791TIP3 H180996 8.279 6.111 9.528 -1.2366 -2.1369 -0.4362 + 8791TIP3 H280997 8.163 6.117 9.431 -0.3103 1.5312 -1.4762 + 8792TIP3 OH280998 2.084 10.450 10.811 0.2369 -0.2852 -0.2852 + 8792TIP3 H180999 2.170 10.428 10.776 -0.1556 -0.7092 -1.0075 + 8792TIP3 H281000 2.034 10.480 10.735 -0.3997 -0.5014 0.0398 + 8793TIP3 OH281001 10.694 0.324 14.540 -0.2783 -0.1143 -0.0402 + 8793TIP3 H181002 10.776 0.342 14.586 -0.1413 0.9908 -0.6789 + 8793TIP3 H281003 10.716 0.254 14.479 -0.0771 -0.5349 0.5046 + 8794TIP3 OH281004 9.594 0.045 8.207 -0.3384 0.0335 0.2232 + 8794TIP3 H181005 9.525 0.103 8.175 0.2310 0.7339 0.2387 + 8794TIP3 H281006 9.579 0.039 8.301 -0.1982 0.4318 0.2714 + 8795TIP3 OH281007 8.768 5.725 13.898 -0.2924 0.1164 -0.3156 + 8795TIP3 H181008 8.756 5.722 13.803 -0.2277 0.3274 -0.3316 + 8795TIP3 H281009 8.713 5.798 13.927 2.5184 2.5370 -0.6451 + 8796TIP3 OH281010 5.831 9.363 11.348 0.2830 -1.0442 -0.2376 + 8796TIP3 H181011 5.751 9.343 11.299 0.6095 -1.6673 -0.5202 + 8796TIP3 H281012 5.888 9.288 11.334 1.3191 -0.1771 -0.8601 + 8797TIP3 OH281013 7.715 4.852 12.747 -0.0260 0.1847 0.0193 + 8797TIP3 H181014 7.796 4.810 12.718 -0.9801 -0.3954 -1.9613 + 8797TIP3 H281015 7.647 4.787 12.731 -1.3576 1.8924 -1.7490 + 8798TIP3 OH281016 3.733 6.599 10.502 0.0783 0.4019 0.0315 + 8798TIP3 H181017 3.817 6.557 10.483 -0.0499 -0.2768 0.8892 + 8798TIP3 H281018 3.689 6.604 10.418 0.8845 0.5683 -0.3981 + 8799TIP3 OH281019 10.959 9.307 12.032 0.0689 0.8536 0.5282 + 8799TIP3 H181020 10.898 9.292 11.960 0.9605 1.6964 -0.4405 + 8799TIP3 H281021 10.926 9.386 12.075 -0.4752 0.3390 1.0787 + 8800TIP3 OH281022 9.896 0.871 10.994 -0.7737 0.3282 -0.2040 + 8800TIP3 H181023 9.932 0.791 11.032 -0.5635 -0.6306 -2.2634 + 8800TIP3 H281024 9.969 0.912 10.948 -0.5968 2.3706 1.7306 + 8801TIP3 OH281025 7.916 6.084 10.750 -0.7736 0.5358 -0.1651 + 8801TIP3 H181026 7.849 6.132 10.798 -0.7674 0.6480 -0.2657 + 8801TIP3 H281027 7.877 5.999 10.731 -1.0839 0.7863 -0.6762 + 8802TIP3 OH281028 6.254 9.812 9.562 0.4290 0.0922 -0.3303 + 8802TIP3 H181029 6.196 9.764 9.621 0.2696 1.6960 0.8929 + 8802TIP3 H281030 6.289 9.745 9.503 -2.3345 -1.0092 -0.8974 + 8803TIP3 OH281031 5.072 10.894 12.096 -0.2310 0.1409 -0.1037 + 8803TIP3 H181032 5.136 10.886 12.167 -0.2514 0.7267 -0.0113 + 8803TIP3 H281033 5.047 10.804 12.075 -0.0460 -0.0491 0.4738 + 8804TIP3 OH281034 4.881 9.335 8.289 -0.2591 0.4572 0.3832 + 8804TIP3 H181035 4.874 9.412 8.232 -0.9289 -0.4911 -0.8553 + 8804TIP3 H281036 4.825 9.270 8.248 2.7105 -1.7997 -0.3706 + 8805TIP3 OH281037 5.273 11.488 8.842 0.2474 0.3626 -0.2503 + 8805TIP3 H181038 5.304 11.470 8.753 -0.7605 1.0206 -0.7452 + 8805TIP3 H281039 5.178 11.477 8.838 0.3319 -1.4495 1.2027 + 8806TIP3 OH281040 8.927 4.683 13.332 -0.1638 0.2327 0.1782 + 8806TIP3 H181041 8.920 4.726 13.418 -0.8704 -1.3157 0.9420 + 8806TIP3 H281042 8.853 4.717 13.282 -0.3193 0.4272 0.5379 + 8807TIP3 OH281043 2.473 3.050 12.035 -0.8197 -0.0841 0.5115 + 8807TIP3 H181044 2.492 2.966 11.993 0.5287 0.4061 0.0905 + 8807TIP3 H281045 2.393 3.081 11.992 0.7919 0.6536 -2.1441 + 8808TIP3 OH281046 10.171 0.600 9.195 -0.5907 0.0586 -0.3331 + 8808TIP3 H181047 10.160 0.623 9.103 -0.1107 -1.1263 -0.7042 + 8808TIP3 H281048 10.093 0.549 9.217 -1.5534 1.7609 0.4283 + 8809TIP3 OH281049 6.927 8.404 14.481 0.2990 -0.1388 -0.1655 + 8809TIP3 H181050 6.979 8.324 14.470 0.2504 -0.0472 -1.1300 + 8809TIP3 H281051 6.991 8.474 14.492 0.3605 -0.5123 2.6373 + 8810TIP3 OH281052 6.438 0.312 13.090 0.6159 0.1488 0.2935 + 8810TIP3 H181053 6.402 0.236 13.136 -0.8005 1.0715 0.7877 + 8810TIP3 H281054 6.365 0.345 13.037 0.3939 2.5933 1.9544 + 8811TIP3 OH281055 3.739 2.408 7.648 -0.1154 0.5638 0.1305 + 8811TIP3 H181056 3.702 2.496 7.656 -1.2853 0.1498 -0.4832 + 8811TIP3 H281057 3.752 2.396 7.554 -1.3431 -0.4440 0.0661 + 8812TIP3 OH281058 7.666 2.936 12.597 -0.3177 0.0420 -0.0905 + 8812TIP3 H181059 7.671 2.956 12.504 0.1869 -2.1887 -0.5881 + 8812TIP3 H281060 7.756 2.945 12.629 -0.1940 -0.7373 -0.1916 + 8813TIP3 OH281061 8.477 4.381 10.287 0.0287 -0.3339 0.0757 + 8813TIP3 H181062 8.522 4.320 10.229 -0.2718 0.2471 -0.7794 + 8813TIP3 H281063 8.539 4.453 10.299 0.9505 -1.3685 2.1834 + 8814TIP3 OH281064 10.368 2.060 11.845 -0.6564 0.2368 0.1472 + 8814TIP3 H181065 10.364 2.069 11.750 0.0034 0.7417 0.1620 + 8814TIP3 H281066 10.385 2.149 11.877 1.2676 -0.2536 0.5997 + 8815TIP3 OH281067 3.586 2.779 11.480 0.1080 0.2121 0.1073 + 8815TIP3 H181068 3.587 2.830 11.561 0.0969 0.5192 -0.0877 + 8815TIP3 H281069 3.676 2.751 11.468 0.4278 1.4745 -0.6044 + 8816TIP3 OH281070 1.194 4.695 12.271 -0.4002 -0.2042 0.0083 + 8816TIP3 H181071 1.274 4.662 12.313 -0.0212 -0.6561 -1.0144 + 8816TIP3 H281072 1.198 4.790 12.283 0.1323 -0.2552 0.2555 + 8817TIP3 OH281073 9.158 2.006 10.178 0.1278 0.0097 -0.2992 + 8817TIP3 H181074 9.122 2.044 10.259 1.6592 -0.1421 0.4881 + 8817TIP3 H281075 9.193 1.921 10.205 -1.2699 -1.0277 -1.5978 + 8818TIP3 OH281076 5.841 8.979 8.000 0.9705 -0.4000 0.4250 + 8818TIP3 H181077 5.764 8.933 7.967 0.3849 0.2863 0.8006 + 8818TIP3 H281078 5.812 9.019 8.082 1.3121 1.0157 -0.1072 + 8819TIP3 OH281079 3.484 9.347 11.911 0.0498 0.8342 -0.0144 + 8819TIP3 H181080 3.509 9.269 11.861 0.3742 0.5069 0.6514 + 8819TIP3 H281081 3.567 9.386 11.938 -0.1192 0.6547 0.8025 + 8820TIP3 OH281082 -0.016 1.311 11.073 0.6886 -0.1034 0.7485 + 8820TIP3 H181083 -0.017 1.218 11.093 2.5427 -0.0227 1.4481 + 8820TIP3 H281084 0.047 1.319 11.001 -0.8431 0.4194 -0.5955 + 8821TIP3 OH281085 8.797 8.785 9.380 -0.1313 -0.0957 0.0180 + 8821TIP3 H181086 8.766 8.758 9.466 1.2587 -1.4090 0.1582 + 8821TIP3 H281087 8.736 8.744 9.318 -1.5276 1.3956 0.3370 + 8822TIP3 OH281088 2.297 8.177 12.107 0.4510 -0.0311 -0.0200 + 8822TIP3 H181089 2.247 8.211 12.033 -0.9379 -0.3381 0.7374 + 8822TIP3 H281090 2.298 8.083 12.094 0.6835 -0.0416 0.0704 + 8823TIP3 OH281091 1.355 11.041 13.584 0.4825 -0.5010 0.0623 + 8823TIP3 H181092 1.340 11.109 13.518 -1.0383 -0.0315 0.8135 + 8823TIP3 H281093 1.421 10.983 13.546 -1.7927 -1.4624 -2.7813 + 8824TIP3 OH281094 2.317 5.370 9.899 0.1614 0.4448 0.0383 + 8824TIP3 H181095 2.357 5.456 9.903 -2.1807 1.8054 -2.5718 + 8824TIP3 H281096 2.227 5.383 9.928 -0.0537 -1.2897 0.3002 + 8825TIP3 OH281097 3.711 0.222 9.146 0.1577 0.5013 -0.3553 + 8825TIP3 H181098 3.617 0.207 9.148 -0.0119 1.2905 -1.4054 + 8825TIP3 H281099 3.723 0.290 9.080 1.4738 0.3627 -0.2887 + 8826TIP3 OH281100 4.162 4.556 13.318 0.1437 0.2621 0.4582 + 8826TIP3 H181101 4.123 4.642 13.300 0.0359 -0.1910 -1.7812 + 8826TIP3 H281102 4.232 4.548 13.254 -0.1021 -1.4854 0.3719 + 8827TIP3 OH281103 1.833 7.499 15.180 -0.0010 0.3195 -0.0722 + 8827TIP3 H181104 1.842 7.584 15.138 0.2997 0.4160 0.1863 + 8827TIP3 H281105 1.739 7.483 15.181 -0.1257 1.0163 0.5976 + 8828TIP3 OH281106 9.674 2.747 10.365 0.4852 -0.0963 0.0091 + 8828TIP3 H181107 9.588 2.747 10.406 0.6596 -4.0257 0.7993 + 8828TIP3 H281108 9.658 2.715 10.276 0.9360 1.5494 -0.7108 + 8829TIP3 OH281109 2.287 11.054 8.651 -0.1320 0.1483 -0.1102 + 8829TIP3 H181110 2.346 10.989 8.613 -0.4827 0.0886 -0.5527 + 8829TIP3 H281111 2.344 11.108 8.707 -0.0714 -1.4250 1.4434 + 8830TIP3 OH281112 2.851 10.728 8.908 -0.6498 -0.1555 -0.0729 + 8830TIP3 H181113 2.896 10.654 8.869 -1.0907 0.2662 -1.4809 + 8830TIP3 H281114 2.918 10.796 8.917 -0.3224 -0.6045 0.8860 + 8831TIP3 OH281115 5.100 2.544 13.513 0.3067 -0.2511 0.2673 + 8831TIP3 H181116 5.168 2.479 13.494 0.5387 0.4687 -1.5659 + 8831TIP3 H281117 5.148 2.623 13.538 0.0454 -0.4528 1.4973 + 8832TIP3 OH281118 3.319 0.016 9.658 -0.1765 -0.0922 0.7316 + 8832TIP3 H181119 3.277 0.041 9.575 2.3095 -0.9056 -0.8682 + 8832TIP3 H281120 3.396 0.073 9.664 0.3388 -0.8748 1.8628 + 8833TIP3 OH281121 10.071 2.738 12.771 0.0630 0.5304 -0.3788 + 8833TIP3 H181122 9.987 2.779 12.790 0.2668 0.7038 0.1560 + 8833TIP3 H281123 10.136 2.796 12.811 0.4482 0.4514 -0.8742 + 8834TIP3 OH281124 1.664 6.647 7.546 -0.3177 0.1467 0.4295 + 8834TIP3 H181125 1.743 6.595 7.532 1.3043 1.7838 2.6482 + 8834TIP3 H281126 1.621 6.604 7.620 -1.3346 -0.4796 -0.4922 + 8835TIP3 OH281127 10.118 0.863 8.445 0.4729 -0.0580 -0.1145 + 8835TIP3 H181128 10.055 0.910 8.500 -0.5208 -1.1099 -0.3217 + 8835TIP3 H281129 10.192 0.846 8.503 -0.6109 -1.2541 0.9832 + 8836TIP3 OH281130 4.292 1.532 9.041 -1.0665 -0.9075 0.1209 + 8836TIP3 H181131 4.210 1.560 9.000 -0.5961 0.3948 0.0096 + 8836TIP3 H281132 4.356 1.596 9.011 -0.4681 -0.5689 1.9743 + 8837TIP3 OH281133 1.732 5.400 8.245 0.1965 -0.4884 0.1296 + 8837TIP3 H181134 1.769 5.422 8.331 1.1675 0.2865 -0.4533 + 8837TIP3 H281135 1.700 5.311 8.254 -0.1832 -0.2367 1.4457 + 8838TIP3 OH281136 5.828 3.782 14.584 0.0056 0.3638 -0.1641 + 8838TIP3 H181137 5.736 3.772 14.610 0.6351 -2.2009 1.4996 + 8838TIP3 H281138 5.863 3.847 14.645 0.0464 -1.2530 1.6545 + 8839TIP3 OH281139 1.888 8.864 8.027 0.5538 0.6878 0.2926 + 8839TIP3 H181140 1.905 8.890 7.937 0.6134 0.4578 0.2375 + 8839TIP3 H281141 1.909 8.770 8.030 -2.4712 -0.1162 -0.2620 + 8840TIP3 OH281142 5.851 5.517 13.253 -0.0693 -0.1491 -0.3385 + 8840TIP3 H181143 5.836 5.443 13.194 -1.0803 2.0586 -3.0647 + 8840TIP3 H281144 5.770 5.524 13.303 0.5271 -1.6168 0.9109 + 8841TIP3 OH281145 9.048 5.339 15.161 -0.6719 -0.1219 -0.4264 + 8841TIP3 H181146 9.042 5.325 15.066 -0.8936 0.0643 -0.4395 + 8841TIP3 H281147 9.042 5.434 15.172 -3.3226 -0.2673 -0.0488 + 8842TIP3 OH281148 0.816 1.881 11.368 -0.1319 -0.2774 0.1844 + 8842TIP3 H181149 0.879 1.828 11.415 0.0957 -0.7786 -0.6523 + 8842TIP3 H281150 0.835 1.865 11.275 0.2861 1.6706 -0.1237 + 8843TIP3 OH281151 5.574 6.757 9.146 0.0739 -0.1091 0.6825 + 8843TIP3 H181152 5.513 6.712 9.087 -0.0638 -0.1240 0.8349 + 8843TIP3 H281153 5.548 6.849 9.142 -0.2544 -0.1801 1.0965 + 8844TIP3 OH281154 5.492 1.711 14.427 0.1120 0.3194 0.5968 + 8844TIP3 H181155 5.552 1.640 14.449 -0.0557 0.4567 1.5072 + 8844TIP3 H281156 5.448 1.680 14.348 -0.5602 -0.9843 1.4415 + 8845TIP3 OH281157 9.309 10.580 8.152 0.4659 0.3127 0.0136 + 8845TIP3 H181158 9.231 10.617 8.192 0.4545 0.5217 -0.2060 + 8845TIP3 H281159 9.282 10.493 8.121 -0.0081 0.8536 -1.1509 + 8846TIP3 OH281160 5.746 0.302 10.470 0.1280 -0.1757 -0.5152 + 8846TIP3 H181161 5.779 0.216 10.444 1.6597 -0.0388 0.7797 + 8846TIP3 H281162 5.657 0.306 10.436 -0.0338 -2.3464 -0.4496 + 8847TIP3 OH281163 10.442 2.918 11.949 -0.4357 0.2873 -0.2724 + 8847TIP3 H181164 10.520 2.943 11.899 1.4838 -0.0426 2.3654 + 8847TIP3 H281165 10.369 2.943 11.893 1.4986 -0.9731 -3.6804 + 8848TIP3 OH281166 3.477 1.459 7.964 -0.5366 0.7308 -0.3905 + 8848TIP3 H181167 3.552 1.434 7.910 -1.7347 1.1075 -2.2976 + 8848TIP3 H281168 3.489 1.409 8.045 3.0613 2.5765 0.4272 + 8849TIP3 OH281169 1.235 10.139 12.918 0.0906 -0.2839 -0.2014 + 8849TIP3 H181170 1.202 10.058 12.881 0.3735 0.2621 -1.7468 + 8849TIP3 H281171 1.330 10.127 12.923 0.0651 -0.3059 0.2027 + 8850TIP3 OH281172 8.295 6.443 8.285 -0.2465 -0.3161 0.5610 + 8850TIP3 H181173 8.347 6.512 8.327 0.4303 -2.0139 2.6885 + 8850TIP3 H281174 8.216 6.437 8.337 -1.1074 -0.0332 -0.6624 + 8851TIP3 OH281175 7.023 3.076 11.166 -0.0224 -0.7840 -0.4362 + 8851TIP3 H181176 7.066 3.000 11.128 -1.8043 -1.1523 -1.8362 + 8851TIP3 H281177 6.942 3.085 11.116 -0.2329 1.5628 0.2312 + 8852TIP3 OH281178 2.456 0.485 9.253 -0.6643 -0.1612 -0.3042 + 8852TIP3 H181179 2.360 0.477 9.250 -0.9311 1.3027 1.7463 + 8852TIP3 H281180 2.488 0.405 9.213 -2.7686 -1.1642 -0.1217 + 8853TIP3 OH281181 5.250 11.045 14.104 -0.0607 -0.6380 -0.3755 + 8853TIP3 H181182 5.309 10.978 14.137 0.8775 0.5034 0.3344 + 8853TIP3 H281183 5.289 11.128 14.131 -0.1532 0.3131 -2.8483 + 8854TIP3 OH281184 5.458 7.205 12.311 -0.3381 -0.0067 -0.3213 + 8854TIP3 H181185 5.397 7.278 12.325 0.0967 0.1143 1.1004 + 8854TIP3 H281186 5.401 7.128 12.304 -0.6746 -0.1568 2.7806 + 8855TIP3 OH281187 9.736 10.881 12.663 -0.1055 0.2436 0.0839 + 8855TIP3 H181188 9.828 10.871 12.687 0.0264 0.8686 -0.1267 + 8855TIP3 H281189 9.738 10.912 12.572 -0.5558 -0.6558 -0.2473 + 8856TIP3 OH281190 4.219 1.111 7.235 0.0291 -0.0092 -0.1239 + 8856TIP3 H181191 4.164 1.119 7.312 -0.4063 -0.6091 -0.3644 + 8856TIP3 H281192 4.158 1.094 7.163 0.5103 -0.5927 -0.4050 + 8857TIP3 OH281193 8.333 0.044 7.459 0.2652 0.0898 0.0354 + 8857TIP3 H181194 8.270 0.020 7.392 1.4412 -0.2149 -1.0052 + 8857TIP3 H281195 8.287 0.031 7.542 -1.1856 0.3828 -0.6890 + 8858TIP3 OH281196 3.569 2.708 15.422 0.0017 0.5314 -0.4105 + 8858TIP3 H181197 3.535 2.620 15.407 0.6521 0.2842 -0.4466 + 8858TIP3 H281198 3.659 2.695 15.451 0.2624 1.2032 -0.8922 + 8859TIP3 OH281199 3.028 10.028 8.718 -0.1669 0.3172 0.0978 + 8859TIP3 H181200 3.057 10.043 8.628 -0.2869 -1.5495 -0.3043 + 8859TIP3 H281201 3.095 9.971 8.756 -1.9074 -2.0146 -0.0565 + 8860TIP3 OH281202 9.661 0.200 9.111 0.1204 -0.2905 -0.8215 + 8860TIP3 H181203 9.717 0.139 9.158 -1.1914 -2.0989 -1.4866 + 8860TIP3 H281204 9.654 0.276 9.169 -0.9493 -2.1645 1.7109 + 8861TIP3 OH281205 9.802 11.579 9.255 -0.8284 -0.1072 -0.4622 + 8861TIP3 H181206 9.780 11.493 9.291 -0.3000 -0.1972 -0.3360 + 8861TIP3 H281207 9.797 11.639 9.329 -0.6605 -0.1290 -0.4316 + 8862TIP3 OH281208 5.130 2.583 8.144 -0.0092 0.2342 0.1553 + 8862TIP3 H181209 5.106 2.669 8.111 1.9851 0.8165 0.1159 + 8862TIP3 H281210 5.153 2.532 8.066 -0.5333 -0.1395 0.2356 + 8863TIP3 OH281211 0.021 6.049 12.868 -0.1842 0.0704 0.0536 + 8863TIP3 H181212 -0.058 6.043 12.923 -0.4120 -0.1326 -0.2923 + 8863TIP3 H281213 0.088 6.004 12.919 -0.5290 -0.6014 -0.0728 + 8864TIP3 OH281214 0.754 10.989 8.490 -0.0640 -0.3715 0.0040 + 8864TIP3 H181215 0.690 11.058 8.473 0.6498 0.2646 -0.1323 + 8864TIP3 H281216 0.712 10.934 8.556 -0.6228 0.2225 0.1542 + 8865TIP3 OH281217 5.228 1.499 10.511 0.2852 -0.1831 -0.6541 + 8865TIP3 H181218 5.180 1.575 10.477 -0.7599 -0.1812 0.7386 + 8865TIP3 H281219 5.181 1.475 10.591 1.6041 -1.2687 -0.1719 + 8866TIP3 OH281220 8.808 5.417 14.389 -0.2707 0.0776 0.1551 + 8866TIP3 H181221 8.805 5.483 14.320 1.2925 0.8797 0.8027 + 8866TIP3 H281222 8.791 5.467 14.469 -3.4657 -1.0420 0.3252 + 8867TIP3 OH281223 7.095 2.326 12.703 -0.0435 0.4943 0.0276 + 8867TIP3 H181224 7.135 2.272 12.635 -0.9242 -0.5909 0.3406 + 8867TIP3 H281225 7.169 2.363 12.751 0.6214 -1.1059 0.3161 + 8868TIP3 OH281226 2.984 2.374 11.940 -0.0805 -0.0627 0.4394 + 8868TIP3 H181227 3.024 2.416 11.864 0.5386 -0.4766 0.5291 + 8868TIP3 H281228 2.986 2.281 11.920 -2.0471 -0.0386 -0.0508 + 8869TIP3 OH281229 5.094 0.716 9.197 0.1317 -0.2692 -0.2689 + 8869TIP3 H181230 5.180 0.705 9.237 0.5537 -0.0820 -1.1005 + 8869TIP3 H281231 5.112 0.751 9.110 -0.9244 2.5229 0.5307 + 8870TIP3 OH281232 3.028 11.156 7.693 -0.1338 0.2376 -0.2404 + 8870TIP3 H181233 3.005 11.078 7.744 1.2187 -0.9585 -1.3472 + 8870TIP3 H281234 3.008 11.133 7.602 0.1327 1.2488 -0.5743 + 8871TIP3 OH281235 10.067 10.647 11.873 -0.1214 -0.1158 -0.2969 + 8871TIP3 H181236 10.122 10.576 11.907 -2.0432 -1.1424 0.8980 + 8871TIP3 H281237 10.025 10.683 11.951 -0.4398 1.2528 -1.0745 + 8872TIP3 OH281238 2.967 2.567 8.084 0.3300 0.3634 -0.1009 + 8872TIP3 H181239 2.972 2.662 8.098 -0.4856 0.2568 1.0723 + 8872TIP3 H281240 3.044 2.532 8.128 -0.0870 0.3762 0.6505 + 8873TIP3 OH281241 9.799 0.358 11.210 0.4241 0.1343 0.2450 + 8873TIP3 H181242 9.825 0.308 11.287 -1.7756 0.1096 1.0344 + 8873TIP3 H281243 9.718 0.317 11.180 0.6885 0.7742 -1.4986 + 8874TIP3 OH281244 5.105 0.610 14.756 0.1232 -0.4374 -0.3601 + 8874TIP3 H181245 5.181 0.594 14.811 0.5650 -0.3026 -0.9263 + 8874TIP3 H281246 5.136 0.597 14.667 -0.7651 -1.3639 -0.5495 + 8875TIP3 OH281247 6.709 5.109 8.921 0.3856 0.8089 0.3071 + 8875TIP3 H181248 6.693 5.149 9.006 -1.1265 1.5030 -0.2697 + 8875TIP3 H281249 6.703 5.182 8.859 -2.5653 -0.2338 -0.7897 + 8876TIP3 OH281250 4.188 9.131 8.707 0.3630 0.1144 0.2022 + 8876TIP3 H181251 4.220 9.221 8.711 -0.6839 0.5423 -0.7473 + 8876TIP3 H281252 4.235 9.086 8.778 1.5503 1.1837 0.1299 + 8877TIP3 OH281253 8.453 11.212 10.627 0.8505 0.6071 0.5631 + 8877TIP3 H181254 8.416 11.239 10.543 4.4630 2.6119 -0.6293 + 8877TIP3 H281255 8.426 11.281 10.688 -1.8930 -0.9221 1.2454 + 8878TIP3 OH281256 1.531 1.549 12.207 -0.3934 -0.2664 0.1672 + 8878TIP3 H181257 1.560 1.541 12.116 -3.3321 -1.0992 -0.8209 + 8878TIP3 H281258 1.581 1.481 12.253 -0.9352 -1.8856 -1.4766 + 8879TIP3 OH281259 1.847 9.352 11.216 0.4283 0.2459 0.1793 + 8879TIP3 H181260 1.768 9.314 11.257 0.7785 1.2473 1.9068 + 8879TIP3 H281261 1.821 9.368 11.125 -0.7066 -1.2460 0.1877 + 8880TIP3 OH281262 7.298 7.271 11.332 -0.1893 0.0461 -0.0205 + 8880TIP3 H181263 7.297 7.264 11.427 0.3016 0.1754 -0.0029 + 8880TIP3 H281264 7.274 7.183 11.301 0.0507 -0.1064 0.2221 + 8881TIP3 OH281265 3.816 3.434 7.796 0.5191 0.1834 0.3186 + 8881TIP3 H181266 3.772 3.426 7.880 1.9184 0.2016 1.0735 + 8881TIP3 H281267 3.816 3.345 7.760 -0.3723 0.2347 0.1630 + 8882TIP3 OH281268 8.190 8.831 7.533 -0.3421 0.5399 -0.4658 + 8882TIP3 H181269 8.154 8.751 7.497 -0.2970 0.5186 -0.4644 + 8882TIP3 H281270 8.240 8.803 7.610 -0.3285 0.5695 -0.4634 + 8883TIP3 OH281271 10.025 0.534 11.427 0.5493 0.1583 0.4734 + 8883TIP3 H181272 9.978 0.618 11.424 -0.9883 -0.6698 0.3466 + 8883TIP3 H281273 10.117 0.559 11.433 0.1204 1.8578 0.6710 + 8884TIP3 OH281274 9.818 7.234 12.780 -0.1876 0.3171 0.6010 + 8884TIP3 H181275 9.887 7.290 12.744 -0.0388 -0.5126 -0.4213 + 8884TIP3 H281276 9.736 7.281 12.761 -0.2172 -0.6152 -1.8785 + 8885TIP3 OH281277 1.863 4.480 11.149 -0.1179 0.7970 0.3585 + 8885TIP3 H181278 1.940 4.531 11.175 0.9922 -0.5498 -0.1634 + 8885TIP3 H281279 1.863 4.405 11.209 0.4854 -0.5404 -1.2540 + 8886TIP3 OH281280 11.329 6.421 14.140 0.4853 -0.0404 0.2754 + 8886TIP3 H181281 11.383 6.435 14.062 0.0276 1.0946 0.1418 + 8886TIP3 H281282 11.346 6.330 14.165 2.2561 0.2138 0.0907 + 8887TIP3 OH281283 8.155 1.030 9.226 0.1554 0.3221 -0.2557 + 8887TIP3 H181284 8.089 0.967 9.198 -0.4695 1.4279 -1.4088 + 8887TIP3 H281285 8.231 1.011 9.171 0.5108 -0.3934 0.4688 + 8888TIP3 OH281286 3.965 0.072 11.226 0.1436 0.4226 0.1861 + 8888TIP3 H181287 3.949 -0.022 11.229 0.5068 0.3540 0.0267 + 8888TIP3 H281288 4.025 0.084 11.153 1.1460 0.6154 1.0047 + 8889TIP3 OH281289 10.875 2.902 7.338 0.1196 0.4530 0.5485 + 8889TIP3 H181290 10.855 2.885 7.430 -0.0678 0.7327 0.5602 + 8889TIP3 H281291 10.965 2.870 7.326 -0.5889 -1.6355 0.2945 + 8890TIP3 OH281292 0.169 1.976 9.026 0.2057 -0.0429 -0.0153 + 8890TIP3 H181293 0.239 1.981 8.960 0.4094 0.2325 0.2171 + 8890TIP3 H281294 0.216 1.970 9.110 -0.0496 0.7065 0.1852 + 8891TIP3 OH281295 0.789 5.170 10.744 -0.0461 -0.5573 -0.1190 + 8891TIP3 H181296 0.814 5.183 10.836 -0.3949 2.9535 -0.3793 + 8891TIP3 H281297 0.718 5.107 10.747 -0.4284 -0.1080 2.1165 + 8892TIP3 OH281298 0.345 4.288 8.204 0.8049 0.3335 -0.4318 + 8892TIP3 H181299 0.378 4.343 8.133 1.4555 0.3437 -0.1286 + 8892TIP3 H281300 0.262 4.328 8.229 0.7012 0.4817 -1.0084 + 8893TIP3 OH281301 3.727 5.792 10.556 0.2134 0.0925 0.0895 + 8893TIP3 H181302 3.662 5.725 10.580 0.2181 0.3748 0.9443 + 8893TIP3 H281303 3.687 5.875 10.585 0.3600 0.4223 -0.6398 + 8894TIP3 OH281304 6.057 7.257 8.617 0.0523 -0.0048 0.5097 + 8894TIP3 H181305 6.062 7.199 8.693 -0.2794 -2.7826 -1.4315 + 8894TIP3 H281306 5.977 7.309 8.633 0.3058 -0.0850 2.2847 + 8895TIP3 OH281307 6.190 2.607 10.898 0.1537 -0.0524 -0.0278 + 8895TIP3 H181308 6.169 2.536 10.837 2.4072 -0.6969 -0.1459 + 8895TIP3 H281309 6.233 2.673 10.844 0.2993 0.2964 0.5064 + 8896TIP3 OH281310 10.103 0.202 9.824 -0.3218 -0.4589 0.1656 + 8896TIP3 H181311 10.174 0.146 9.854 -0.1201 -0.3418 -0.0875 + 8896TIP3 H281312 10.126 0.289 9.856 0.7649 0.0015 -1.7043 + 8897TIP3 OH281313 3.170 8.405 9.142 0.2392 -0.4351 -0.1438 + 8897TIP3 H181314 3.229 8.479 9.124 0.2864 0.0080 1.6244 + 8897TIP3 H281315 3.129 8.428 9.225 -0.5546 -1.9257 -0.1003 + 8898TIP3 OH281316 5.867 10.542 8.453 -1.3165 -0.2137 0.4804 + 8898TIP3 H181317 5.900 10.631 8.462 2.4661 -1.1460 -1.8093 + 8898TIP3 H281318 5.879 10.502 8.539 -2.9199 1.3297 1.4825 + 8899TIP3 OH281319 5.660 7.217 13.988 -0.2036 0.2277 -0.6192 + 8899TIP3 H181320 5.603 7.263 13.927 0.1776 0.3419 -0.8905 + 8899TIP3 H281321 5.626 7.240 14.075 0.2757 1.3992 -0.7325 + 8900TIP3 OH281322 1.185 3.903 9.546 -0.4537 -0.2235 0.2164 + 8900TIP3 H181323 1.263 3.917 9.599 0.4418 -0.9295 -0.8933 + 8900TIP3 H281324 1.130 3.980 9.565 0.3542 0.1215 1.2483 + 8901TIP3 OH281325 9.340 5.555 13.323 -0.3375 0.0986 -1.1482 + 8901TIP3 H181326 9.378 5.535 13.408 -2.6228 0.8267 0.1340 + 8901TIP3 H281327 9.365 5.645 13.305 0.3679 -0.1417 -1.3914 + 8902TIP3 OH281328 11.536 5.200 11.335 0.5191 0.0781 -0.0785 + 8902TIP3 H181329 11.610 5.189 11.394 0.5666 0.0765 -0.1396 + 8902TIP3 H281330 11.570 5.174 11.249 0.1300 -1.0622 0.0918 + 8903TIP3 OH281331 1.603 9.250 11.333 0.2058 0.7565 0.0616 + 8903TIP3 H181332 1.551 9.179 11.295 -0.6489 -0.2284 2.7743 + 8903TIP3 H281333 1.539 9.319 11.351 0.0520 0.1902 1.9113 + 8904TIP3 OH281334 8.828 9.281 11.409 0.3681 0.3040 -0.4758 + 8904TIP3 H181335 8.893 9.350 11.402 0.6846 0.0321 -0.2064 + 8904TIP3 H281336 8.763 9.315 11.470 -0.5975 1.2448 -1.9583 + 8905TIP3 OH281337 9.548 11.049 6.978 -0.0184 0.0607 0.2113 + 8905TIP3 H181338 9.495 10.992 6.922 -0.3721 0.9301 -0.3728 + 8905TIP3 H281339 9.636 11.012 6.974 0.8597 1.9468 -3.7926 + 8906TIP3 OH281340 6.304 6.021 10.235 -0.5715 0.5621 0.7995 + 8906TIP3 H181341 6.360 6.083 10.190 -0.2236 -0.8118 -0.7718 + 8906TIP3 H281342 6.343 5.935 10.217 -3.0176 -0.4300 -0.1848 + 8907TIP3 OH281343 4.579 0.272 10.853 0.4722 0.3246 -0.1236 + 8907TIP3 H181344 4.657 0.326 10.866 -0.9404 2.6275 -0.6415 + 8907TIP3 H281345 4.556 0.285 10.760 -0.6245 -0.1420 0.0656 + 8908TIP3 OH281346 8.011 11.571 9.344 0.2907 0.7058 0.2420 + 8908TIP3 H181347 8.091 11.601 9.301 1.1322 0.7084 1.7418 + 8908TIP3 H281348 8.038 11.549 9.433 -1.1401 -0.4716 0.4339 + 8909TIP3 OH281349 2.495 7.293 21.815 0.0409 0.2719 0.6554 + 8909TIP3 H181350 2.504 7.384 21.843 1.4625 0.4809 -0.3610 + 8909TIP3 H281351 2.563 7.247 21.865 1.5122 0.3678 -1.1807 + 8910TIP3 OH281352 6.619 7.053 7.719 -0.1377 0.4401 0.0293 + 8910TIP3 H181353 6.595 7.138 7.682 -1.3443 -0.7204 -2.0756 + 8910TIP3 H281354 6.548 7.031 7.778 -0.9260 0.0094 -1.0402 + 8911TIP3 OH281355 5.903 6.759 12.841 -0.1402 0.7316 0.3780 + 8911TIP3 H181356 5.821 6.808 12.850 0.2700 1.2905 1.2193 + 8911TIP3 H281357 5.890 6.704 12.764 -1.1140 1.1896 0.2030 + 8912TIP3 OH281358 7.201 9.888 10.045 0.1514 0.2874 -0.2168 + 8912TIP3 H181359 7.286 9.878 10.088 -1.8696 -0.0201 4.3179 + 8912TIP3 H281360 7.169 9.973 10.073 -1.5224 -0.0865 -0.8085 + 8913TIP3 OH281361 1.421 3.551 9.618 0.2172 -0.4337 -0.6533 + 8913TIP3 H181362 1.478 3.622 9.590 0.2646 0.1003 0.7647 + 8913TIP3 H281363 1.341 3.562 9.566 0.4363 0.3158 -0.8332 + 8914TIP3 OH281364 7.921 0.541 14.384 -0.4203 -0.4295 0.5982 + 8914TIP3 H181365 7.954 0.451 14.380 -0.2992 -0.4587 1.7371 + 8914TIP3 H281366 7.837 0.537 14.337 0.2659 -0.7893 -0.6304 + 8915TIP3 OH281367 8.748 0.948 21.690 -0.1149 0.1459 0.3256 + 8915TIP3 H181368 8.737 1.016 21.757 -2.9119 -0.1742 0.2936 + 8915TIP3 H281369 8.748 0.996 21.607 2.5133 0.4590 0.4221 + 8916TIP3 OH281370 10.821 0.326 8.377 0.2532 0.0851 0.3320 + 8916TIP3 H181371 10.834 0.238 8.412 -0.3934 -0.4273 -0.6817 + 8916TIP3 H281372 10.743 0.358 8.422 -0.3710 -0.4359 -0.3628 + 8917TIP3 OH281373 3.534 3.750 13.427 -0.4241 -0.0433 0.6763 + 8917TIP3 H181374 3.594 3.819 13.455 0.1023 -0.2683 0.1385 + 8917TIP3 H281375 3.536 3.754 13.331 0.0887 -1.1949 0.6188 + 8918TIP3 OH281376 5.973 2.951 10.180 0.7538 -0.4819 0.2513 + 8918TIP3 H181377 5.957 2.998 10.098 -0.4817 1.3304 1.4449 + 8918TIP3 H281378 6.036 3.006 10.227 -0.4265 -0.1552 1.5251 + 8919TIP3 OH281379 11.093 1.603 11.729 -0.3678 0.4214 0.0388 + 8919TIP3 H181380 11.053 1.611 11.816 -0.6597 -0.3346 -0.0158 + 8919TIP3 H281381 11.118 1.510 11.723 0.5856 0.6935 -0.2861 + 8920TIP3 OH281382 7.236 5.702 12.387 -0.9616 -0.1171 0.2842 + 8920TIP3 H181383 7.208 5.731 12.301 -0.0659 2.1672 0.6992 + 8920TIP3 H281384 7.165 5.728 12.446 -0.4934 0.5485 0.5622 + 8921TIP3 OH281385 4.309 0.864 7.303 0.1548 0.5196 -0.1308 + 8921TIP3 H181386 4.226 0.847 7.348 2.0097 -1.4114 2.9376 + 8921TIP3 H281387 4.299 0.951 7.266 -3.0733 0.5076 0.4340 + 8922TIP3 OH281388 5.930 0.680 9.954 0.0822 0.3312 0.4794 + 8922TIP3 H181389 5.896 0.733 9.882 -0.2521 0.3764 0.6713 + 8922TIP3 H281390 6.002 0.631 9.915 -1.6953 -1.6121 -0.5900 + 8923TIP3 OH281391 4.978 6.670 11.972 0.3994 -0.6312 0.5370 + 8923TIP3 H181392 4.904 6.659 12.032 1.2475 0.3472 1.8428 + 8923TIP3 H281393 5.033 6.736 12.015 0.7284 0.6325 -1.6593 + 8924TIP3 OH281394 5.212 11.200 10.348 0.3761 -0.6929 -0.3812 + 8924TIP3 H181395 5.251 11.118 10.378 1.4621 -0.1967 -0.4128 + 8924TIP3 H281396 5.286 11.258 10.331 -0.3430 0.0348 -1.1440 + 8925TIP3 OH281397 2.872 8.145 3.397 -0.6511 -0.3204 0.1731 + 8925TIP3 H181398 2.795 8.096 3.369 -0.3314 -0.3663 -0.6513 + 8925TIP3 H281399 2.946 8.099 3.357 -0.2079 -0.1611 0.7917 + 8926TIP3 OH281400 3.838 1.370 15.032 0.2007 -0.2750 -0.5613 + 8926TIP3 H181401 3.892 1.399 14.958 0.1995 0.5458 -0.2434 + 8926TIP3 H281402 3.778 1.306 14.993 0.0023 0.3668 -1.3343 + 8927TIP3 OH281403 2.452 11.012 11.710 0.5595 0.0404 -0.1800 + 8927TIP3 H181404 2.536 11.025 11.666 -0.1212 1.8317 -1.0575 + 8927TIP3 H281405 2.439 11.092 11.761 -0.4479 -0.3634 0.2262 + 8928TIP3 OH281406 6.254 5.127 13.281 -0.5587 0.0370 -0.0581 + 8928TIP3 H181407 6.333 5.119 13.333 -1.8794 0.5458 2.1323 + 8928TIP3 H281408 6.236 5.037 13.252 1.2221 0.0280 -1.3497 + 8929TIP3 OH281409 4.495 4.132 10.685 0.3528 0.0811 0.0897 + 8929TIP3 H181410 4.490 4.114 10.779 -2.2936 1.3857 0.3238 + 8929TIP3 H281411 4.573 4.186 10.675 1.0974 -0.7113 1.4108 + 8930TIP3 OH281412 7.723 3.031 9.327 -0.9593 0.2958 0.2345 + 8930TIP3 H181413 7.782 3.041 9.252 -0.4750 0.3096 0.6143 + 8930TIP3 H281414 7.701 3.121 9.351 -2.7440 0.2917 -1.1433 + 8931TIP3 OH281415 6.755 11.178 14.698 0.0018 0.1692 -0.3084 + 8931TIP3 H181416 6.844 11.200 14.672 0.0640 0.1115 -0.1431 + 8931TIP3 H281417 6.756 11.183 14.793 0.0255 -0.6014 -0.2684 + 8932TIP3 OH281418 2.316 2.441 11.441 0.5061 0.4690 0.1460 + 8932TIP3 H181419 2.354 2.520 11.403 -0.5192 1.3997 0.9992 + 8932TIP3 H281420 2.367 2.424 11.520 1.5079 -0.4557 -0.6661 + 8933TIP3 OH281421 7.654 4.972 8.706 -0.3304 -0.2314 0.2503 + 8933TIP3 H181422 7.702 5.001 8.784 -1.2779 0.8441 0.4642 + 8933TIP3 H281423 7.583 5.035 8.697 -0.6925 -0.7880 -1.0539 + 8934TIP3 OH281424 2.030 8.195 12.439 -0.2950 -0.9913 -0.1091 + 8934TIP3 H181425 2.114 8.223 12.402 0.1404 -0.8318 0.9493 + 8934TIP3 H281426 1.988 8.145 12.369 -0.3147 0.7933 -1.4423 + 8935TIP3 OH281427 9.963 3.188 10.169 -0.1771 0.1213 0.3432 + 8935TIP3 H181428 10.053 3.212 10.193 -0.5588 0.7541 1.1757 + 8935TIP3 H281429 9.916 3.185 10.252 -1.7488 3.1609 -0.2883 + 8936TIP3 OH281430 8.508 11.491 10.691 0.3083 -0.2710 -0.1784 + 8936TIP3 H181431 8.424 11.523 10.724 -0.1951 -0.6189 -1.0942 + 8936TIP3 H281432 8.504 11.505 10.596 1.8407 0.9917 -0.0955 + 8937TIP3 OH281433 4.092 9.304 11.505 0.1619 0.5976 -0.0565 + 8937TIP3 H181434 4.024 9.247 11.540 -1.0277 1.3842 -0.9758 + 8937TIP3 H281435 4.067 9.316 11.413 1.8989 0.4153 -0.5805 + 8938TIP3 OH281436 9.302 3.315 9.746 0.0993 -0.0044 0.8094 + 8938TIP3 H181437 9.295 3.312 9.651 -0.0369 -0.4220 0.8279 + 8938TIP3 H281438 9.221 3.275 9.777 1.1669 -2.1321 1.0680 + 8939TIP3 OH281439 7.408 11.319 12.402 -0.1976 0.0590 -0.4444 + 8939TIP3 H181440 7.355 11.242 12.424 -0.1827 -0.4847 -2.1328 + 8939TIP3 H281441 7.366 11.353 12.322 0.0870 1.5206 0.0196 + 8940TIP3 OH281442 3.728 1.269 12.403 0.3893 0.4180 -0.6796 + 8940TIP3 H181443 3.806 1.321 12.385 0.4072 0.2293 -1.1483 + 8940TIP3 H281444 3.676 1.275 12.323 0.2386 -0.0243 -0.6148 + 8941TIP3 OH281445 8.378 0.991 11.989 0.3422 0.2390 0.1426 + 8941TIP3 H181446 8.444 1.059 11.980 -0.4392 0.8809 -1.0457 + 8941TIP3 H281447 8.413 0.916 11.941 0.2571 0.5450 -0.3980 + 8942TIP3 OH281448 10.867 10.191 8.979 -0.1594 0.2973 0.2511 + 8942TIP3 H181449 10.860 10.196 9.075 -0.4277 0.1330 0.2445 + 8942TIP3 H281450 10.946 10.140 8.963 -0.2293 0.1397 0.3933 + 8943TIP3 OH281451 5.976 5.764 13.831 0.5955 -0.3934 0.0145 + 8943TIP3 H181452 6.033 5.832 13.867 0.8386 0.5878 -2.0826 + 8943TIP3 H281453 5.891 5.782 13.870 0.8503 0.5834 0.1606 + 8944TIP3 OH281454 9.787 5.150 10.744 -0.2855 0.0303 -0.0712 + 8944TIP3 H181455 9.825 5.197 10.669 -0.5673 -2.0295 -1.6077 + 8944TIP3 H281456 9.856 5.090 10.771 -1.3842 -1.8267 -1.1310 + 8945TIP3 OH281457 4.209 10.171 13.973 -0.1337 -0.0920 0.1627 + 8945TIP3 H181458 4.224 10.136 13.885 -0.4005 -0.6885 0.3490 + 8945TIP3 H281459 4.295 10.199 14.003 -0.0655 0.2430 -0.3422 + 8946TIP3 OH281460 10.934 4.430 12.552 -0.2994 0.2386 0.0980 + 8946TIP3 H181461 10.997 4.361 12.575 0.0795 0.6301 0.2547 + 8946TIP3 H281462 10.873 4.431 12.626 -1.3482 -1.1203 -0.7171 + 8947TIP3 OH281463 1.696 2.128 12.634 0.1991 -0.3056 0.0548 + 8947TIP3 H181464 1.733 2.047 12.669 -0.6516 -0.8387 -0.2574 + 8947TIP3 H281465 1.633 2.156 12.700 -1.6761 -1.5073 -1.1425 + 8948TIP3 OH281466 4.670 2.481 8.490 -0.3313 0.5438 0.2745 + 8948TIP3 H181467 4.614 2.417 8.534 -0.2444 -0.1905 -0.6444 + 8948TIP3 H281468 4.757 2.441 8.489 0.0029 1.2361 0.8018 + 8949TIP3 OH281469 1.941 2.783 14.620 0.5223 0.4618 -0.2046 + 8949TIP3 H181470 1.967 2.718 14.554 0.7071 -0.3734 0.6688 + 8949TIP3 H281471 1.922 2.862 14.569 0.9873 -0.0601 -1.2287 + 8950TIP3 OH281472 7.360 1.072 10.593 0.6242 0.5453 -0.7281 + 8950TIP3 H181473 7.423 1.115 10.535 0.6433 2.6938 0.7830 + 8950TIP3 H281474 7.313 1.144 10.635 -0.7519 -0.9690 0.4422 + 8951TIP3 OH281475 4.983 6.923 11.355 -0.5527 -0.0964 0.1936 + 8951TIP3 H181476 4.955 6.835 11.329 1.2547 -0.4028 -0.8600 + 8951TIP3 H281477 4.911 6.955 11.410 -0.5360 -2.8743 2.0301 + 8952TIP3 OH281478 4.730 3.670 13.627 0.1533 -0.3761 -0.4307 + 8952TIP3 H181479 4.712 3.634 13.540 -0.4332 1.9769 -1.3750 + 8952TIP3 H281480 4.646 3.670 13.672 0.3175 -0.9244 -0.1105 + 8953TIP3 OH281481 4.712 4.941 9.876 0.1828 0.3472 -0.5994 + 8953TIP3 H181482 4.780 4.985 9.928 0.1459 0.1189 -0.3545 + 8953TIP3 H281483 4.631 4.959 9.923 0.2608 -0.6118 -0.0672 + 8954TIP3 OH281484 5.228 4.372 11.287 0.1045 0.4356 -0.0096 + 8954TIP3 H181485 5.194 4.452 11.247 1.3438 1.0652 0.1663 + 8954TIP3 H281486 5.186 4.302 11.238 0.1040 1.1933 -1.1453 + 8955TIP3 OH281487 8.008 2.942 10.123 -0.2559 0.5816 0.4079 + 8955TIP3 H181488 7.960 2.859 10.122 2.5957 -1.2151 -0.8575 + 8955TIP3 H281489 7.946 3.005 10.159 -2.5986 -2.0541 1.3720 + 8956TIP3 OH281490 6.215 2.700 9.573 0.6391 0.4749 -0.2630 + 8956TIP3 H181491 6.295 2.680 9.623 0.8904 1.3158 -0.3145 + 8956TIP3 H281492 6.240 2.686 9.482 0.6413 0.4359 -0.2564 + 8957TIP3 OH281493 4.742 2.767 10.002 0.0122 0.5829 -0.1755 + 8957TIP3 H181494 4.678 2.700 9.979 0.0353 0.8637 -1.0755 + 8957TIP3 H281495 4.705 2.811 10.078 -0.6739 0.4893 -0.4529 + 8958TIP3 OH281496 5.589 11.581 8.857 0.0116 -0.5463 0.2635 + 8958TIP3 H181497 5.612 11.492 8.831 1.2157 -0.3333 0.5374 + 8958TIP3 H281498 5.523 11.609 8.793 -0.8342 -1.8258 0.5223 + 8959TIP3 OH281499 11.274 4.674 10.625 0.3069 -0.5749 0.2593 + 8959TIP3 H181500 11.247 4.756 10.665 0.9935 -0.8597 1.3495 + 8959TIP3 H281501 11.347 4.698 10.568 -1.0948 -0.0657 -1.4106 + 8960TIP3 OH281502 1.791 1.450 11.055 0.2504 0.3896 -0.3372 + 8960TIP3 H181503 1.791 1.354 11.058 1.2928 0.3176 -1.6114 + 8960TIP3 H281504 1.841 1.471 10.976 0.0875 1.9933 -0.0399 + 8961TIP3 OH281505 3.671 6.980 10.544 0.0881 0.4934 0.2504 + 8961TIP3 H181506 3.705 6.989 10.633 -1.3063 -1.6159 1.0876 + 8961TIP3 H281507 3.730 6.917 10.502 -0.2316 0.1815 0.2632 + 8962TIP3 OH281508 11.396 2.848 13.523 0.3035 0.1522 -0.3390 + 8962TIP3 H181509 11.465 2.863 13.458 -0.3618 0.4470 -0.9885 + 8962TIP3 H281510 11.341 2.780 13.484 0.6366 -0.6167 0.5077 + 8963TIP3 OH281511 1.689 4.957 10.558 -0.0218 0.4335 -0.2509 + 8963TIP3 H181512 1.663 4.865 10.547 0.4637 -0.0641 2.2293 + 8963TIP3 H281513 1.607 5.006 10.553 -0.5297 -0.3368 0.2791 + 8964TIP3 OH281514 2.748 0.321 8.493 0.0721 -0.0245 0.0403 + 8964TIP3 H181515 2.843 0.324 8.500 0.0938 0.6322 -0.4150 + 8964TIP3 H281516 2.719 0.409 8.520 -0.2787 0.2996 -1.2969 + 8965TIP3 OH281517 3.029 6.666 7.762 0.3059 -0.0794 0.1126 + 8965TIP3 H181518 3.083 6.740 7.734 0.3651 -0.5106 -0.9668 + 8965TIP3 H281519 3.009 6.619 7.681 -0.0364 -1.0397 0.7381 + 8966TIP3 OH281520 11.414 0.525 8.879 0.1650 -0.4380 0.5094 + 8966TIP3 H181521 11.332 0.543 8.923 -0.4528 -0.5643 -0.5509 + 8966TIP3 H281522 11.390 0.513 8.787 1.3363 -0.6942 0.2164 + 8967TIP3 OH281523 7.856 1.063 13.347 -0.5751 -0.2528 -0.0692 + 8967TIP3 H181524 7.886 1.000 13.281 -1.4018 -0.0520 -0.6591 + 8967TIP3 H281525 7.934 1.083 13.398 0.2406 0.0282 -1.3597 + 8968TIP3 OH281526 3.999 8.355 9.255 0.1208 0.4834 -0.1757 + 8968TIP3 H181527 3.965 8.270 9.283 0.1512 1.0135 1.5883 + 8968TIP3 H281528 3.922 8.406 9.234 0.1288 -0.2366 -2.2049 + 8969TIP3 OH281529 2.616 11.079 8.337 -0.2043 0.2345 0.2879 + 8969TIP3 H181530 2.563 11.057 8.414 0.3113 0.5621 0.7472 + 8969TIP3 H281531 2.672 11.150 8.367 0.5104 -0.1239 -0.1825 + 8970TIP3 OH281532 3.101 3.856 9.028 0.1810 -0.4905 -0.4866 + 8970TIP3 H181533 3.161 3.816 8.965 1.4336 -0.4933 0.6768 + 8970TIP3 H281534 3.067 3.784 9.079 -1.4586 -0.5807 -1.6161 + 8971TIP3 OH281535 9.334 1.768 8.804 -0.0440 0.3277 -0.0784 + 8971TIP3 H181536 9.414 1.732 8.766 1.2298 4.7689 -2.3861 + 8971TIP3 H281537 9.364 1.834 8.866 -1.9882 0.6396 0.6121 + 8972TIP3 OH281538 8.050 7.897 11.435 0.3454 0.9088 -0.6093 + 8972TIP3 H181539 8.004 7.975 11.467 0.4076 -0.4433 3.2708 + 8972TIP3 H281540 7.980 7.837 11.411 -0.1602 -0.3756 3.3494 + 8973TIP3 OH281541 4.817 6.238 7.660 -0.1234 0.4067 -0.4906 + 8973TIP3 H181542 4.722 6.228 7.651 -1.0230 4.5068 1.9421 + 8973TIP3 H281543 4.843 6.165 7.717 -1.5565 -1.2903 -1.8957 + 8974TIP3 OH281544 7.457 11.225 9.619 0.6114 0.1301 -0.1483 + 8974TIP3 H181545 7.523 11.286 9.586 -0.3808 1.3843 0.1037 + 8974TIP3 H281546 7.375 11.275 9.618 -0.5182 -1.6421 -1.2370 + 8975TIP3 OH281547 9.959 2.205 9.953 0.0386 0.5770 -0.5055 + 8975TIP3 H181548 9.947 2.117 9.919 -0.4953 0.5381 -0.2226 + 8975TIP3 H281549 9.917 2.262 9.889 0.0365 0.5983 -0.4858 + 8976TIP3 OH281550 5.535 7.782 10.869 -1.1853 0.1208 -0.0881 + 8976TIP3 H181551 5.479 7.716 10.909 -0.5028 -0.4207 -0.0089 + 8976TIP3 H281552 5.533 7.856 10.930 1.7997 -1.5751 2.3733 + 8977TIP3 OH281553 5.325 0.249 13.561 -0.0693 -0.1972 0.2786 + 8977TIP3 H181554 5.286 0.174 13.606 -0.2733 -0.9575 -1.1308 + 8977TIP3 H281555 5.326 0.319 13.627 -1.2237 -0.9945 1.1723 + 8978TIP3 OH281556 9.838 8.396 7.670 0.2665 -0.1597 -0.2602 + 8978TIP3 H181557 9.867 8.362 7.754 1.9662 1.9438 0.0922 + 8978TIP3 H281558 9.744 8.409 7.680 0.6024 1.1544 1.7859 + 8979TIP3 OH281559 8.790 5.746 8.383 -0.4328 0.4485 -0.2809 + 8979TIP3 H181560 8.876 5.712 8.359 -0.0977 0.3304 1.0412 + 8979TIP3 H281561 8.764 5.694 8.458 -1.3770 0.9312 -0.2634 + 8980TIP3 OH281562 0.186 3.400 12.919 0.1790 -0.6576 1.0201 + 8980TIP3 H181563 0.249 3.412 12.848 -2.0413 0.0127 -0.9631 + 8980TIP3 H281564 0.193 3.308 12.943 -0.0609 -1.2988 -1.1832 + 8981TIP3 OH281565 7.136 6.574 10.689 0.0992 0.1773 0.3104 + 8981TIP3 H181566 7.062 6.634 10.688 0.6197 0.8314 -0.2754 + 8981TIP3 H281567 7.141 6.543 10.779 -1.5710 -0.7683 0.1231 + 8982TIP3 OH281568 11.258 2.031 11.935 -0.0118 -0.4227 0.1147 + 8982TIP3 H181569 11.172 2.066 11.959 0.0836 -0.5037 0.5919 + 8982TIP3 H281570 11.245 1.937 11.930 0.1371 -0.4710 0.5815 + 8983TIP3 OH281571 7.909 7.045 12.542 0.2236 -0.3013 -0.2354 + 8983TIP3 H181572 8.004 7.046 12.553 0.1469 -0.1511 0.5207 + 8983TIP3 H281573 7.878 6.983 12.608 -0.3149 0.8504 0.6359 + 8984TIP3 OH281574 6.359 6.885 11.002 0.5968 0.0412 0.3440 + 8984TIP3 H181575 6.274 6.919 11.029 1.8044 3.5578 0.2538 + 8984TIP3 H281576 6.348 6.865 10.909 -0.2599 -0.1456 0.4753 + 8985TIP3 OH281577 6.398 2.329 8.632 -0.4997 -0.2719 0.2779 + 8985TIP3 H181578 6.392 2.240 8.598 -1.3403 -1.0270 2.2258 + 8985TIP3 H281579 6.464 2.323 8.702 0.2376 0.9052 -0.2893 + 8986TIP3 OH281580 2.649 3.351 7.815 0.5984 0.3895 0.1358 + 8986TIP3 H181581 2.631 3.350 7.909 0.1849 0.8275 0.0717 + 8986TIP3 H281582 2.563 3.363 7.774 0.6105 -1.0462 -0.3602 + 8987TIP3 OH281583 11.361 3.338 9.503 0.2307 0.4258 -0.0758 + 8987TIP3 H181584 11.392 3.305 9.418 0.5424 1.3652 -0.3338 + 8987TIP3 H281585 11.304 3.268 9.536 -0.1145 0.1572 -1.1891 + 8988TIP3 OH281586 3.045 10.619 14.504 0.4835 -0.0156 0.6111 + 8988TIP3 H181587 3.027 10.543 14.449 -1.1357 -0.1702 1.3024 + 8988TIP3 H281588 2.983 10.686 14.473 -0.4169 -0.0847 2.1523 + 8989TIP3 OH281589 1.256 3.219 9.080 0.1498 -0.7059 0.1028 + 8989TIP3 H181590 1.263 3.167 8.999 -1.3217 -0.5997 -0.1274 + 8989TIP3 H281591 1.205 3.296 9.054 -0.6648 -0.8553 1.2023 + 8990TIP3 OH281592 8.289 4.525 11.024 -0.7191 -0.4614 0.8994 + 8990TIP3 H181593 8.227 4.512 10.952 -2.3167 -1.4646 2.3713 + 8990TIP3 H281594 8.370 4.484 10.993 -1.2044 -0.4171 -0.5141 + 8991TIP3 OH281595 6.655 9.978 6.615 0.4533 -0.6755 0.2086 + 8991TIP3 H181596 6.602 10.013 6.686 0.7944 0.5128 -0.1017 + 8991TIP3 H281597 6.638 9.884 6.616 -2.7380 -0.2085 -0.7815 + 8992TIP3 OH281598 4.006 8.965 12.165 0.2343 -0.0617 0.5955 + 8992TIP3 H181599 3.970 8.932 12.247 -0.5755 0.5721 0.5135 + 8992TIP3 H281600 4.072 8.901 12.139 0.0747 -0.5723 1.4321 + 8993TIP3 OH281601 4.063 2.391 11.539 0.2670 0.2013 0.0311 + 8993TIP3 H181602 4.080 2.298 11.554 1.6660 0.3263 -0.6067 + 8993TIP3 H281603 4.087 2.406 11.447 1.2686 1.4352 0.4555 + 8994TIP3 OH281604 7.992 7.702 9.246 0.3063 -0.0764 0.3722 + 8994TIP3 H181605 8.079 7.722 9.280 1.5677 -2.1391 -1.3943 + 8994TIP3 H281606 8.006 7.630 9.185 -2.5101 0.1930 -0.7480 + 8995TIP3 OH281607 9.480 11.073 12.431 -0.2956 0.6184 0.4752 + 8995TIP3 H181608 9.464 11.166 12.420 -2.6920 0.3597 1.2894 + 8995TIP3 H281609 9.417 11.045 12.497 -1.9643 -2.1732 -2.0372 + 8996TIP3 OH281610 8.959 9.725 11.308 0.2415 -0.4717 0.0966 + 8996TIP3 H181611 9.000 9.667 11.244 3.8474 1.2461 0.6314 + 8996TIP3 H281612 8.937 9.668 11.382 -0.4013 -1.8037 -1.0739 + 8997TIP3 OH281613 10.759 1.478 9.094 -0.1910 0.2294 0.3094 + 8997TIP3 H181614 10.810 1.397 9.100 -0.4789 0.0290 0.0839 + 8997TIP3 H281615 10.816 1.545 9.132 -0.4744 -0.3153 1.7724 + 8998TIP3 OH281616 8.077 6.807 13.030 0.0680 -0.1073 -0.1493 + 8998TIP3 H181617 8.079 6.883 12.972 0.8178 0.3251 0.4242 + 8998TIP3 H281618 7.984 6.796 13.052 -0.3670 -0.9187 -2.2235 + 8999TIP3 OH281619 10.234 0.869 12.738 -0.2234 0.1649 0.6107 + 8999TIP3 H181620 10.217 0.776 12.754 -0.6383 0.2993 0.9882 + 8999TIP3 H281621 10.257 0.904 12.825 -0.5263 0.5044 0.5577 + 9000TIP3 OH281622 8.521 7.442 10.285 0.7825 0.1928 0.3375 + 9000TIP3 H181623 8.432 7.475 10.276 0.3313 -0.8573 0.7681 + 9000TIP3 H281624 8.542 7.408 10.198 0.3883 -0.4195 0.4720 + 9001TIP3 OH281625 0.132 2.453 10.738 0.0478 0.1584 -0.0497 + 9001TIP3 H181626 0.198 2.416 10.680 1.0387 1.1803 0.3924 + 9001TIP3 H281627 0.059 2.391 10.733 1.5257 -1.7412 0.4860 + 9002TIP3 OH281628 8.811 1.648 10.105 -0.3490 -0.3290 0.4557 + 9002TIP3 H181629 8.749 1.611 10.042 0.4043 -0.6829 -0.1016 + 9002TIP3 H281630 8.854 1.571 10.142 -0.5222 -0.1012 1.1300 + 9003TIP3 OH281631 4.946 10.147 12.042 0.1452 -0.3859 -0.7140 + 9003TIP3 H181632 4.993 10.199 11.977 0.0179 0.0562 -0.4517 + 9003TIP3 H281633 4.938 10.060 12.001 -0.3625 0.0146 -1.4932 + 9004TIP3 OH281634 5.128 3.828 8.689 -0.1560 -0.1863 -0.2096 + 9004TIP3 H181635 5.173 3.879 8.755 -0.5532 -0.6390 0.4238 + 9004TIP3 H281636 5.181 3.838 8.610 -0.9358 2.3155 -0.5094 + 9005TIP3 OH281637 3.805 11.134 11.901 -0.6540 -0.2119 -0.6854 + 9005TIP3 H181638 3.759 11.201 11.850 -0.7651 -0.6202 -1.1238 + 9005TIP3 H281639 3.766 11.139 11.988 -1.6176 -0.6236 -1.0806 + 9006TIP3 OH281640 10.439 9.603 13.183 -0.0784 0.4753 0.3061 + 9006TIP3 H181641 10.428 9.663 13.108 -1.3643 -0.4021 -0.2474 + 9006TIP3 H281642 10.476 9.658 13.252 -1.6122 2.0401 -0.0384 + 9007TIP3 OH281643 1.266 1.949 14.601 0.2188 0.1031 -0.0756 + 9007TIP3 H181644 1.177 1.980 14.617 0.6409 1.7822 -0.7644 + 9007TIP3 H281645 1.321 2.026 14.615 1.4087 -0.5070 -1.1869 + 9008TIP3 OH281646 5.866 8.442 14.057 0.1368 0.0051 0.0170 + 9008TIP3 H181647 5.930 8.409 14.120 -1.5289 -1.7828 0.8852 + 9008TIP3 H281648 5.899 8.413 13.972 0.9821 0.0113 0.3339 + 9009TIP3 OH281649 5.834 7.550 13.095 0.7327 0.0622 0.5595 + 9009TIP3 H181650 5.894 7.605 13.045 0.8826 1.1636 1.8883 + 9009TIP3 H281651 5.768 7.524 13.032 1.2837 0.8504 -0.3756 + 9010TIP3 OH281652 1.920 8.301 13.300 -0.1910 0.5219 -0.2048 + 9010TIP3 H181653 1.895 8.392 13.317 0.3017 0.4879 0.7785 + 9010TIP3 H281654 1.951 8.300 13.210 1.3571 1.6833 0.2894 + 9011TIP3 OH281655 10.807 8.272 12.664 0.4669 -0.4400 0.2022 + 9011TIP3 H181656 10.716 8.300 12.658 0.0595 -1.8243 -0.5822 + 9011TIP3 H281657 10.856 8.353 12.680 -1.0731 0.0678 2.9364 + 9012TIP3 OH281658 6.895 9.003 9.225 -0.3976 -0.5804 -0.0745 + 9012TIP3 H181659 6.877 8.910 9.242 0.9402 -0.8187 0.0940 + 9012TIP3 H281660 6.899 9.043 9.312 1.5886 -0.8735 0.0036 + 9013TIP3 OH281661 2.638 5.518 14.195 0.1480 -0.1232 0.0253 + 9013TIP3 H181662 2.586 5.541 14.271 1.0192 0.6297 0.4061 + 9013TIP3 H281663 2.684 5.599 14.171 -0.9395 -0.0394 -1.9704 + 9014TIP3 OH281664 5.035 0.698 8.634 0.1740 0.4514 -0.0292 + 9014TIP3 H181665 4.944 0.694 8.665 0.8890 0.4751 2.2532 + 9014TIP3 H281666 5.050 0.613 8.593 -1.0243 0.6646 -0.9848 + 9015TIP3 OH281667 4.423 8.964 13.279 -0.0204 0.3487 -0.8689 + 9015TIP3 H181668 4.447 8.927 13.364 -1.5999 0.0900 -0.5121 + 9015TIP3 H281669 4.442 9.058 13.288 1.6585 0.0551 -0.9363 + 9016TIP3 OH281670 3.986 9.532 14.786 -0.0527 -0.2601 -0.2433 + 9016TIP3 H181671 3.986 9.478 14.866 0.6226 1.0195 0.6518 + 9016TIP3 H281672 3.934 9.608 14.809 -0.6862 -0.3332 -1.3791 + 9017TIP3 OH281673 0.749 6.429 9.497 0.1446 -0.5262 0.1013 + 9017TIP3 H181674 0.667 6.387 9.522 -0.5983 1.0740 0.5039 + 9017TIP3 H281675 0.724 6.517 9.470 1.4276 -0.7887 -2.3031 + 9018TIP3 OH281676 7.388 9.658 11.153 -0.3085 0.0240 -0.4843 + 9018TIP3 H181677 7.399 9.667 11.058 -0.9101 -0.2413 -0.5778 + 9018TIP3 H281678 7.359 9.568 11.166 -1.2673 0.3667 -0.1435 + 9019TIP3 OH281679 10.570 6.600 8.881 0.0385 -0.0863 -0.0719 + 9019TIP3 H181680 10.661 6.630 8.873 0.2837 -0.5697 0.7786 + 9019TIP3 H281681 10.521 6.680 8.899 0.7733 -0.1662 2.8072 + 9020TIP3 OH281682 1.319 7.677 11.288 0.0112 -0.1881 0.0287 + 9020TIP3 H181683 1.294 7.695 11.379 -0.5078 1.2162 -0.3704 + 9020TIP3 H281684 1.241 7.638 11.249 -0.1029 0.1313 -0.0665 + 9021TIP3 OH281685 9.000 8.271 7.778 -0.1580 0.5033 0.0034 + 9021TIP3 H181686 8.922 8.259 7.724 -0.5525 0.3637 0.5887 + 9021TIP3 H281687 9.045 8.346 7.739 -0.5920 0.5912 -0.3333 + 9022TIP3 OH281688 3.136 10.637 9.882 0.5411 0.0463 -0.1344 + 9022TIP3 H181689 3.148 10.607 9.972 -0.2973 -0.1148 -0.0647 + 9022TIP3 H281690 3.042 10.627 9.866 0.6842 0.0457 -1.0375 + 9023TIP3 OH281691 6.180 4.839 11.460 0.3599 -0.0233 0.1411 + 9023TIP3 H181692 6.091 4.834 11.425 0.3700 2.7230 -0.5227 + 9023TIP3 H281693 6.227 4.769 11.415 -1.7235 -2.5647 1.6442 + 9024TIP3 OH281694 4.798 10.763 7.460 -0.3176 -0.2364 0.2089 + 9024TIP3 H181695 4.813 10.846 7.504 0.8525 -0.8042 0.9377 + 9024TIP3 H281696 4.702 10.755 7.456 -0.4446 0.6064 1.1616 + 9025TIP3 OH281697 6.177 1.321 13.369 -0.0601 -0.1511 0.1923 + 9025TIP3 H181698 6.238 1.254 13.398 -0.5522 -1.2397 -1.1623 + 9025TIP3 H281699 6.178 1.387 13.438 2.0983 -0.4797 0.5234 + 9026TIP3 OH281700 10.205 3.097 8.914 0.5828 0.0574 -0.1076 + 9026TIP3 H181701 10.109 3.102 8.911 0.5159 -0.9124 -0.1647 + 9026TIP3 H281702 10.235 3.161 8.851 0.0253 1.7137 1.2227 + 9027TIP3 OH281703 4.556 0.691 12.162 0.2737 0.2718 -0.5099 + 9027TIP3 H181704 4.474 0.735 12.140 0.0076 0.1348 0.1694 + 9027TIP3 H281705 4.615 0.763 12.187 0.2359 0.3395 -0.6149 + 9028TIP3 OH281706 7.193 7.664 11.612 0.2960 0.5261 0.5808 + 9028TIP3 H181707 7.195 7.600 11.683 1.5626 1.2968 1.2579 + 9028TIP3 H281708 7.247 7.736 11.642 0.7566 0.9383 -1.1113 + 9029TIP3 OH281709 2.055 4.620 12.196 0.2538 0.0388 -0.6152 + 9029TIP3 H181710 2.083 4.655 12.281 2.5698 -1.2753 -0.7495 + 9029TIP3 H281711 1.998 4.546 12.219 -1.0353 1.1015 -0.2812 + 9030TIP3 OH281712 3.057 9.845 8.159 0.0927 -0.1180 -0.3836 + 9030TIP3 H181713 2.991 9.826 8.093 -0.2933 1.2587 -0.4004 + 9030TIP3 H281714 3.009 9.849 8.241 0.0085 1.6777 -0.5012 + 9031TIP3 OH281715 5.474 2.052 8.030 -0.1301 -0.1675 -0.1129 + 9031TIP3 H181716 5.466 1.963 8.063 -1.9780 0.1701 0.4223 + 9031TIP3 H281717 5.451 2.045 7.937 -0.9372 -0.1411 0.0846 + 9032TIP3 OH281718 7.514 2.307 13.121 0.0621 -0.3317 -0.6984 + 9032TIP3 H181719 7.600 2.272 13.097 0.6305 0.5946 -0.0606 + 9032TIP3 H281720 7.478 2.242 13.181 0.9517 -0.0506 0.1790 + 9033TIP3 OH281721 6.585 2.691 12.209 -0.0598 -0.0381 0.5296 + 9033TIP3 H181722 6.520 2.760 12.225 -0.8012 -0.4949 -0.3976 + 9033TIP3 H281723 6.644 2.729 12.144 -0.3164 -0.1840 0.2114 + 9034TIP3 OH281724 2.478 2.659 14.803 -0.3154 0.0295 0.3996 + 9034TIP3 H181725 2.533 2.581 14.814 0.5506 0.0066 -2.8625 + 9034TIP3 H281726 2.389 2.624 14.792 0.0340 -0.5336 -0.8219 + 9035TIP3 OH281727 6.903 9.760 12.376 0.0870 -0.1617 0.4362 + 9035TIP3 H181728 6.839 9.805 12.320 -0.1512 -1.2494 -0.2009 + 9035TIP3 H281729 6.864 9.761 12.463 -1.0038 -1.1171 -0.0062 + 9036TIP3 OH281730 4.625 8.719 9.782 -0.3622 -0.1083 0.2199 + 9036TIP3 H181731 4.695 8.654 9.772 0.6392 1.0079 -0.3334 + 9036TIP3 H281732 4.615 8.757 9.695 -0.5987 0.7833 0.6241 + 9037TIP3 OH281733 7.060 8.663 13.763 -0.5383 -0.0431 -0.4235 + 9037TIP3 H181734 6.998 8.706 13.705 -0.5335 -0.1124 -0.4807 + 9037TIP3 H281735 7.121 8.732 13.788 -1.5173 0.3964 0.8515 + 9038TIP3 OH281736 2.360 6.954 12.143 -0.2337 -0.4803 0.1844 + 9038TIP3 H181737 2.382 7.043 12.117 -2.3987 -0.2557 -1.1801 + 9038TIP3 H281738 2.433 6.925 12.198 1.7614 1.1828 -1.4474 + 9039TIP3 OH281739 4.107 5.963 9.366 0.0612 0.3109 0.3000 + 9039TIP3 H181740 4.185 5.919 9.334 2.0369 3.1740 0.7830 + 9039TIP3 H281741 4.110 5.951 9.461 -0.6304 -0.3037 0.2596 + 9040TIP3 OH281742 5.916 5.193 10.761 0.0431 -0.3634 -0.3641 + 9040TIP3 H181743 5.849 5.125 10.764 -0.4857 0.1861 1.2222 + 9040TIP3 H281744 5.875 5.269 10.803 0.4783 1.0844 -2.4095 + 9041TIP3 OH281745 8.573 3.789 10.678 0.3658 0.2572 -0.3504 + 9041TIP3 H181746 8.633 3.749 10.615 1.9894 1.3638 0.4086 + 9041TIP3 H281747 8.536 3.715 10.727 -0.0328 -0.5342 -1.7926 + 9042TIP3 OH281748 10.351 7.656 8.667 -0.4417 0.2539 -0.2019 + 9042TIP3 H181749 10.445 7.649 8.684 -0.3150 1.7332 -0.2001 + 9042TIP3 H281750 10.328 7.573 8.626 1.2432 0.5526 -1.8985 + 9043TIP3 OH281751 2.727 1.923 11.023 -0.6029 0.1047 0.0853 + 9043TIP3 H181752 2.756 1.910 10.933 1.0957 -1.2319 0.7746 + 9043TIP3 H281753 2.664 1.853 11.039 0.1121 -0.5032 0.3216 + 9044TIP3 OH281754 5.238 6.631 14.294 0.8126 -0.3739 0.0649 + 9044TIP3 H181755 5.300 6.680 14.348 -0.4887 0.3937 0.9062 + 9044TIP3 H281756 5.239 6.677 14.210 0.8563 0.0788 0.3071 + 9045TIP3 OH281757 6.169 6.544 12.681 0.0472 0.1755 -0.5839 + 9045TIP3 H181758 6.113 6.594 12.740 2.8178 -0.5453 3.0176 + 9045TIP3 H281759 6.236 6.606 12.653 -0.4966 0.1690 -1.9503 + 9046TIP3 OH281760 10.789 4.120 8.707 -0.5423 0.2758 -0.1150 + 9046TIP3 H181761 10.821 4.085 8.790 0.3665 0.1055 -0.5195 + 9046TIP3 H281762 10.770 4.043 8.654 -0.2804 0.3853 -0.3701 + 9047TIP3 OH281763 6.063 7.420 9.985 -0.5843 -0.2668 0.3897 + 9047TIP3 H181764 6.081 7.403 10.077 -1.2554 -0.7146 0.4404 + 9047TIP3 H281765 6.059 7.333 9.944 2.6394 -0.0692 -0.6650 + 9048TIP3 OH281766 6.623 6.416 12.225 -0.2161 0.2735 0.0093 + 9048TIP3 H181767 6.694 6.359 12.255 0.3810 0.2967 -1.2880 + 9048TIP3 H281768 6.551 6.400 12.286 1.6146 1.9720 2.8882 + 9049TIP3 OH281769 5.006 9.200 8.051 -0.1988 -0.0808 -0.3265 + 9049TIP3 H181770 5.051 9.116 8.057 1.4652 0.7083 -1.1592 + 9049TIP3 H281771 4.999 9.217 7.958 1.4094 1.6515 -0.1836 + 9050TIP3 OH281772 1.121 4.932 14.589 -0.2074 -0.1296 0.2164 + 9050TIP3 H181773 1.182 4.887 14.647 -0.7567 -1.0276 0.1066 + 9050TIP3 H281774 1.035 4.903 14.618 -0.7699 2.5751 1.6624 + 9051TIP3 OH281775 10.153 11.019 10.251 -0.7710 0.0667 0.2814 + 9051TIP3 H181776 10.085 10.973 10.202 1.2513 -2.4729 -0.3658 + 9051TIP3 H281777 10.203 10.950 10.294 1.7870 1.7487 0.2380 + 9052TIP3 OH281778 6.289 5.540 13.386 0.3148 -0.4169 -0.0829 + 9052TIP3 H181779 6.345 5.500 13.319 0.5736 -0.6346 0.2621 + 9052TIP3 H281780 6.216 5.479 13.396 1.1241 -1.2379 1.0376 + 9053TIP3 OH281781 10.956 11.562 11.500 0.2584 0.2167 0.1843 + 9053TIP3 H181782 10.945 11.492 11.436 0.2617 -1.4449 1.8864 + 9053TIP3 H281783 10.892 11.629 11.475 0.1791 -0.4217 -1.4376 + 9054TIP3 OH281784 10.494 7.744 9.945 -0.1928 -0.0150 -0.5572 + 9054TIP3 H181785 10.415 7.720 9.896 -0.0254 -1.2196 -0.2693 + 9054TIP3 H281786 10.496 7.682 10.018 0.5587 0.5678 -0.0757 + 9055TIP3 OH281787 7.406 5.047 12.811 -0.3972 -0.5135 0.1990 + 9055TIP3 H181788 7.398 5.024 12.718 -1.4840 0.0870 0.1366 + 9055TIP3 H281789 7.496 5.080 12.820 0.0431 -1.4928 -0.4200 + 9056TIP3 OH281790 0.120 3.626 9.500 0.0474 -0.5872 -0.2704 + 9056TIP3 H181791 0.142 3.702 9.553 0.2663 -1.1121 0.4132 + 9056TIP3 H281792 0.027 3.611 9.516 0.7082 -2.5811 2.4887 + 9057TIP3 OH281793 9.265 4.999 8.478 -0.2504 0.4006 -0.4490 + 9057TIP3 H181794 9.266 5.075 8.419 -0.4895 0.8397 0.1049 + 9057TIP3 H281795 9.175 4.969 8.476 -0.3061 0.5446 -0.1490 + 9058TIP3 OH281796 9.344 4.891 13.948 0.1589 0.5931 -0.5968 + 9058TIP3 H181797 9.426 4.940 13.954 0.4169 0.3905 -1.9568 + 9058TIP3 H281798 9.310 4.913 13.861 -0.8037 0.0158 -0.3797 + 9059TIP3 OH281799 1.517 1.785 8.921 0.0508 -0.1696 -0.2623 + 9059TIP3 H181800 1.536 1.705 8.871 -0.7733 -0.2888 -0.3987 + 9059TIP3 H281801 1.603 1.821 8.941 0.4164 -0.3240 -1.4435 + 9060TIP3 OH281802 9.437 6.812 12.516 0.2929 -0.0139 0.1938 + 9060TIP3 H181803 9.428 6.743 12.451 -0.7397 -1.3094 1.6300 + 9060TIP3 H281804 9.358 6.805 12.569 1.1883 0.8513 1.7182 + 9061TIP3 OH281805 9.750 2.848 13.664 -0.3556 0.0240 0.4502 + 9061TIP3 H181806 9.741 2.905 13.740 1.4815 0.5343 0.3407 + 9061TIP3 H281807 9.696 2.771 13.685 -0.7985 0.6599 1.7462 + 9062TIP3 OH281808 3.735 3.810 9.112 -0.6580 0.2647 0.2694 + 9062TIP3 H181809 3.672 3.870 9.152 -0.1605 1.8504 -1.1914 + 9062TIP3 H281810 3.805 3.867 9.079 0.0184 -1.1552 -0.8803 + 9063TIP3 OH281811 5.824 8.642 8.090 0.1966 0.1119 0.2271 + 9063TIP3 H181812 5.745 8.655 8.037 -0.1349 0.3067 0.7653 + 9063TIP3 H281813 5.869 8.569 8.048 -0.4616 -0.2498 0.1387 + 9064TIP3 OH281814 0.818 3.766 14.471 0.2678 -0.0929 0.7916 + 9064TIP3 H181815 0.864 3.786 14.553 0.0499 -1.4846 1.2774 + 9064TIP3 H281816 0.882 3.784 14.402 0.0767 2.2808 1.1361 + 9065TIP3 OH281817 0.897 5.508 7.799 -0.5280 0.4466 -0.0434 + 9065TIP3 H181818 0.928 5.593 7.769 -2.2619 0.8846 -0.7344 + 9065TIP3 H281819 0.921 5.505 7.892 0.4773 1.2219 -0.2608 + 9066TIP3 OH281820 9.075 1.277 7.696 0.1282 -0.3654 -0.3383 + 9066TIP3 H181821 9.161 1.254 7.659 0.0359 -0.0780 -0.7456 + 9066TIP3 H281822 9.040 1.195 7.729 0.9708 -0.3277 0.7066 + 9067TIP3 OH281823 4.024 6.704 13.353 -0.0184 -0.1148 0.2687 + 9067TIP3 H181824 4.020 6.653 13.272 1.8579 0.2884 -0.1048 + 9067TIP3 H281825 4.093 6.663 13.404 0.4365 1.0794 0.6459 + 9068TIP3 OH281826 4.533 2.080 12.597 0.4882 0.1646 -1.1293 + 9068TIP3 H181827 4.538 2.162 12.548 0.2228 -0.6487 -2.5823 + 9068TIP3 H281828 4.495 2.018 12.535 1.9938 -1.4125 -0.5409 + 9069TIP3 OH281829 7.910 8.341 9.028 -0.7334 0.3245 -0.1235 + 9069TIP3 H181830 7.963 8.376 9.099 0.6094 2.5600 -2.1036 + 9069TIP3 H281831 7.974 8.317 8.960 -2.0696 0.1532 -1.3636 + 9070TIP3 OH281832 7.742 6.628 11.087 -0.7200 -0.2566 -0.0184 + 9070TIP3 H181833 7.779 6.543 11.111 -0.7403 -0.3278 -0.2280 + 9070TIP3 H281834 7.768 6.687 11.157 -1.1074 -0.5404 0.3713 + 9071TIP3 OH281835 6.265 9.826 10.042 0.1143 0.0304 -0.1932 + 9071TIP3 H181836 6.226 9.831 10.129 -0.8397 -0.5576 -0.5672 + 9071TIP3 H281837 6.209 9.881 9.988 0.0903 -0.4210 -0.6363 + 9072TIP3 OH281838 8.338 9.098 12.632 -0.2394 -0.8522 0.4345 + 9072TIP3 H181839 8.326 9.176 12.686 1.4187 -0.9153 0.9446 + 9072TIP3 H281840 8.254 9.052 12.639 -0.0310 -0.9912 3.1668 + 9073TIP3 OH281841 3.643 6.519 12.541 0.5962 -0.0284 -0.2379 + 9073TIP3 H181842 3.642 6.428 12.511 1.6839 0.4244 -1.7732 + 9073TIP3 H281843 3.584 6.564 12.481 0.4969 0.3739 0.1625 + 9074TIP3 OH281844 6.726 1.445 12.452 -0.2706 0.8399 0.1486 + 9074TIP3 H181845 6.763 1.465 12.366 -1.5549 -1.6676 -1.0960 + 9074TIP3 H281846 6.663 1.515 12.468 -0.5353 0.9529 -1.2938 + 9075TIP3 OH281847 6.138 0.051 8.071 -0.2348 -0.3993 0.3174 + 9075TIP3 H181848 6.139 -0.023 8.133 1.2005 -0.5869 0.1020 + 9075TIP3 H281849 6.196 0.023 8.000 2.9378 2.1222 1.6914 + 9076TIP3 OH281850 2.316 1.448 13.360 0.0284 0.0505 -0.2992 + 9076TIP3 H181851 2.232 1.494 13.359 0.6128 1.2643 1.5008 + 9076TIP3 H281852 2.327 1.421 13.451 0.9327 -1.3816 -0.8114 + 9077TIP3 OH281853 2.790 2.626 8.319 0.1279 0.0701 -0.8430 + 9077TIP3 H181854 2.874 2.664 8.295 -0.3659 0.8581 -1.3418 + 9077TIP3 H281855 2.786 2.635 8.415 0.2553 0.7698 -0.9029 + 9078TIP3 OH281856 8.710 2.751 8.471 -0.1230 0.2590 -0.4583 + 9078TIP3 H181857 8.786 2.730 8.416 0.6217 0.3235 0.5076 + 9078TIP3 H281858 8.749 2.785 8.552 -1.2027 0.6335 -0.0875 + 9079TIP3 OH281859 9.151 3.768 8.357 0.2816 -0.0187 0.1028 + 9079TIP3 H181860 9.234 3.736 8.323 0.7390 0.7456 0.4644 + 9079TIP3 H281861 9.168 3.786 8.449 -0.8455 -1.7538 0.7058 + 9080TIP3 OH281862 7.368 2.905 7.822 0.1913 0.2366 0.3841 + 9080TIP3 H181863 7.432 2.853 7.872 -0.5414 -0.6783 0.3946 + 9080TIP3 H281864 7.421 2.953 7.759 0.9494 -0.0999 0.7489 + 9081TIP3 OH281865 11.142 11.183 13.978 -0.5365 0.5501 -0.2282 + 9081TIP3 H181866 11.105 11.126 13.910 -2.1916 -0.5623 1.5082 + 9081TIP3 H281867 11.075 11.249 13.994 -1.2667 -0.6536 1.9873 + 9082TIP3 OH281868 2.775 9.993 9.596 0.3582 0.3128 -0.3689 + 9082TIP3 H181869 2.819 10.063 9.645 0.0589 0.4726 -0.3318 + 9082TIP3 H281870 2.734 10.038 9.522 -1.0527 0.3943 0.4359 + 9083TIP3 OH281871 5.775 5.557 8.870 -0.2290 0.0279 0.3492 + 9083TIP3 H181872 5.846 5.519 8.921 -0.7338 -1.9139 -0.3082 + 9083TIP3 H281873 5.704 5.568 8.933 -0.3758 -1.0150 0.3812 + 9084TIP3 OH281874 7.849 9.935 7.807 0.2797 0.2828 0.1174 + 9084TIP3 H181875 7.854 9.883 7.726 -0.8960 -2.3296 1.6296 + 9084TIP3 H281876 7.761 9.972 7.807 0.9374 1.9587 -0.6936 + 9085TIP3 OH281877 4.571 5.239 9.439 0.2053 -0.3337 0.1569 + 9085TIP3 H181878 4.538 5.175 9.377 -0.5490 -0.0923 0.2991 + 9085TIP3 H281879 4.639 5.287 9.391 1.7689 -2.1235 0.4741 + 9086TIP3 OH281880 1.637 8.727 7.848 -0.3159 0.3921 0.0095 + 9086TIP3 H181881 1.601 8.696 7.766 1.5070 -0.5222 -0.5051 + 9086TIP3 H281882 1.688 8.805 7.824 -0.8007 0.8727 0.4981 + 9087TIP3 OH281883 2.064 1.901 11.999 0.0756 -0.5824 0.1733 + 9087TIP3 H181884 2.036 1.992 11.992 -0.6555 -0.6696 1.5472 + 9087TIP3 H281885 1.983 1.853 12.017 0.7239 -1.2010 1.6110 + 9088TIP3 OH281886 1.071 9.587 10.342 -0.0834 -0.2631 -0.4194 + 9088TIP3 H181887 1.047 9.502 10.305 0.3037 -1.0657 1.1181 + 9088TIP3 H281888 1.025 9.591 10.426 -2.1908 2.1857 -1.5464 + 9089TIP3 OH281889 8.148 0.454 7.939 -0.7018 -0.6158 -0.2485 + 9089TIP3 H181890 8.190 0.380 7.983 0.8125 0.2637 -0.1303 + 9089TIP3 H281891 8.169 0.442 7.846 -0.6496 -0.4573 -0.2568 + 9090TIP3 OH281892 9.897 8.429 15.185 -0.0261 -0.2272 -0.3818 + 9090TIP3 H181893 9.938 8.348 15.214 -1.8028 -0.8996 0.4145 + 9090TIP3 H281894 9.843 8.403 15.111 -2.8953 -0.4782 1.6199 + 9091TIP3 OH281895 0.488 4.715 14.310 0.2306 0.3851 -0.4860 + 9091TIP3 H181896 0.520 4.751 14.393 2.3092 0.0630 -1.0780 + 9091TIP3 H281897 0.394 4.732 14.311 0.2026 0.4270 1.9073 + 9092TIP3 OH281898 7.143 1.863 12.261 0.3169 0.3949 0.3600 + 9092TIP3 H181899 7.132 1.771 12.235 0.6847 0.6416 -0.7041 + 9092TIP3 H281900 7.084 1.873 12.336 -0.4693 -0.4572 -0.1136 + 9093TIP3 OH281901 0.489 2.345 11.534 0.3670 -0.0493 0.6712 + 9093TIP3 H181902 0.403 2.323 11.498 0.0042 1.0828 0.7922 + 9093TIP3 H281903 0.491 2.441 11.532 1.4762 -0.0584 1.0288 + 9094TIP3 OH281904 10.102 2.486 8.791 0.2965 -0.3044 -0.0446 + 9094TIP3 H181905 10.144 2.572 8.793 -1.3547 0.5536 -0.6023 + 9094TIP3 H281906 10.044 2.489 8.715 -1.4157 -1.0860 1.1588 + 9095TIP3 OH281907 10.258 0.118 13.058 -0.5550 -0.0563 0.2409 + 9095TIP3 H181908 10.198 0.048 13.084 -0.9165 0.3541 0.5167 + 9095TIP3 H281909 10.255 0.117 12.962 0.0425 -0.9318 0.2216 + 9096TIP3 OH281910 0.747 2.599 7.878 -0.5531 0.2789 0.0547 + 9096TIP3 H181911 0.842 2.600 7.893 -0.8206 -2.3339 2.8712 + 9096TIP3 H281912 0.736 2.552 7.795 0.6071 0.2249 -0.0811 + 9097TIP3 OH281913 4.520 6.384 8.322 -0.2254 0.1712 -0.4120 + 9097TIP3 H181914 4.447 6.331 8.290 -0.8850 1.2037 -0.6754 + 9097TIP3 H281915 4.543 6.346 8.407 -0.5765 -0.6159 -0.6607 + 9098TIP3 OH281916 0.554 10.697 10.698 0.8204 0.0563 -0.2498 + 9098TIP3 H181917 0.649 10.713 10.700 0.8288 0.2753 -1.4500 + 9098TIP3 H281918 0.535 10.683 10.606 -0.7386 2.6363 -0.4121 + 9099TIP3 OH281919 8.417 8.082 8.577 0.1143 -0.0763 -0.6349 + 9099TIP3 H181920 8.497 8.034 8.595 0.6854 1.2445 0.5154 + 9099TIP3 H281921 8.443 8.153 8.519 -0.0343 0.8710 0.4315 + 9100TIP3 OH281922 0.851 1.271 12.027 -0.3496 -1.0246 -0.0037 + 9100TIP3 H181923 0.797 1.347 12.046 -0.3897 -1.2911 0.9739 + 9100TIP3 H281924 0.826 1.247 11.937 0.3777 0.6781 -0.7046 + 9101TIP3 OH281925 9.477 11.147 11.357 0.0261 -0.0033 -0.0899 + 9101TIP3 H181926 9.538 11.103 11.298 1.9770 -1.4792 2.7682 + 9101TIP3 H281927 9.407 11.082 11.370 0.2599 -0.2057 0.1789 + 9102TIP3 OH281928 9.479 8.685 10.162 0.6541 0.2648 0.2341 + 9102TIP3 H181929 9.471 8.753 10.095 -2.1484 1.0885 1.2383 + 9102TIP3 H281930 9.442 8.607 10.121 0.9689 0.1828 0.1061 + 9103TIP3 OH281931 11.284 8.215 14.291 0.0166 0.3516 0.3706 + 9103TIP3 H181932 11.339 8.156 14.343 0.1834 0.3485 0.1928 + 9103TIP3 H281933 11.222 8.251 14.353 -0.7446 -0.7923 0.2980 + 9104TIP3 OH281934 9.653 1.575 12.989 0.0405 0.2883 -0.3510 + 9104TIP3 H181935 9.622 1.512 13.054 0.0723 0.7643 0.1398 + 9104TIP3 H281936 9.573 1.618 12.958 0.0254 0.0642 -0.6237 + 9105TIP3 OH281937 11.100 7.170 12.014 0.1699 -0.3570 0.6121 + 9105TIP3 H181938 11.164 7.127 11.958 0.2311 -1.3052 1.3917 + 9105TIP3 H281939 11.078 7.251 11.967 -0.3894 -1.4761 -1.1684 + 9106TIP3 OH281940 4.589 2.112 12.866 -0.4806 -0.0168 -0.0698 + 9106TIP3 H181941 4.581 2.098 12.772 -0.4598 -0.2674 -0.0371 + 9106TIP3 H281942 4.683 2.126 12.880 -0.6449 1.3767 -0.2572 + 9107TIP3 OH281943 9.973 11.588 8.036 0.2486 -0.0688 -0.2682 + 9107TIP3 H181944 10.047 11.534 8.008 0.0017 -0.1105 -0.8437 + 9107TIP3 H281945 9.896 11.541 8.005 0.0424 0.8172 -1.1186 + 9108TIP3 OH281946 2.087 9.822 10.034 0.0374 0.2485 0.3084 + 9108TIP3 H181947 2.009 9.837 9.980 -0.1978 -1.4730 0.1209 + 9108TIP3 H281948 2.159 9.855 9.981 -0.4875 1.2381 0.1877 + 9109TIP3 OH281949 10.468 10.628 8.415 -0.0692 0.2453 0.1321 + 9109TIP3 H181950 10.495 10.661 8.501 0.2795 1.1874 -0.3223 + 9109TIP3 H281951 10.543 10.577 8.385 0.8120 1.9236 -0.6386 + 9110TIP3 OH281952 10.018 6.612 8.180 -0.5610 0.0363 -0.6309 + 9110TIP3 H181953 9.939 6.609 8.233 0.0255 -0.5524 0.2516 + 9110TIP3 H281954 10.018 6.529 8.132 0.0622 -0.4773 0.2208 + 9111TIP3 OH281955 1.609 7.881 8.227 -0.1084 0.6730 0.3069 + 9111TIP3 H181956 1.583 7.855 8.316 1.5904 1.3133 1.0353 + 9111TIP3 H281957 1.672 7.815 8.201 -0.2177 0.7781 -0.2324 + 9112TIP3 OH281958 10.353 0.023 14.410 0.6240 0.0625 -0.0319 + 9112TIP3 H181959 10.326 -0.053 14.359 0.1610 0.5890 -0.5832 + 9112TIP3 H281960 10.442 0.043 14.379 1.6963 -1.6233 1.7276 + 9113TIP3 OH281961 11.494 3.067 11.696 0.4438 -0.3553 -0.3075 + 9113TIP3 H181962 11.500 3.160 11.674 0.5720 -0.4812 -0.8250 + 9113TIP3 H281963 11.441 3.030 11.626 -0.9222 -0.4148 0.7094 + 9114TIP3 OH281964 11.544 0.090 14.576 0.6117 -0.1506 0.7617 + 9114TIP3 H181965 11.496 0.010 14.597 -0.4538 0.0341 -0.7964 + 9114TIP3 H281966 11.620 0.060 14.526 -0.9566 -0.1163 -1.7892 + 9115TIP3 OH281967 6.524 7.819 14.152 -0.5266 -0.0702 0.0103 + 9115TIP3 H181968 6.613 7.856 14.149 -0.9396 1.1046 1.1608 + 9115TIP3 H281969 6.468 7.888 14.117 -1.0143 -0.7726 -0.6274 + 9116TIP3 OH281970 3.723 2.104 11.594 -0.6530 0.1791 0.1403 + 9116TIP3 H181971 3.649 2.096 11.535 0.8359 2.6148 -2.3126 + 9116TIP3 H281972 3.792 2.052 11.553 -0.1030 0.4844 0.6638 + 9117TIP3 OH281973 7.727 6.563 8.997 -0.3804 -0.5612 -0.5838 + 9117TIP3 H181974 7.634 6.542 9.010 -0.3565 0.1201 0.8682 + 9117TIP3 H281975 7.758 6.591 9.084 1.2438 -0.9931 -0.9876 + 9118TIP3 OH281976 8.937 7.152 9.776 0.0345 -0.7826 0.4242 + 9118TIP3 H181977 8.914 7.189 9.691 1.7184 0.2188 0.3487 + 9118TIP3 H281978 8.876 7.192 9.837 -0.9954 -1.2745 -0.2610 + 9119TIP3 OH281979 0.457 3.259 7.902 0.6047 -0.0482 -0.0128 + 9119TIP3 H181980 0.480 3.350 7.884 -0.5339 0.1558 -0.5457 + 9119TIP3 H281981 0.402 3.233 7.827 1.1954 -1.2828 -0.0458 + 9120TIP3 OH281982 0.124 5.125 13.415 -0.4428 -0.5621 -0.1439 + 9120TIP3 H181983 0.054 5.190 13.409 -1.2048 -1.2337 1.2088 + 9120TIP3 H281984 0.105 5.062 13.345 -1.5749 -1.0771 0.5964 + 9121TIP3 OH281985 3.241 9.294 8.906 0.4801 0.1376 -0.4122 + 9121TIP3 H181986 3.279 9.269 8.822 0.0266 1.4863 -1.0515 + 9121TIP3 H281987 3.206 9.213 8.942 2.6525 -0.8944 -0.4504 + 9122TIP3 OH281988 4.807 7.141 13.974 0.1561 0.0272 -0.1780 + 9122TIP3 H181989 4.749 7.068 13.995 0.8657 -0.9999 -1.6027 + 9122TIP3 H281990 4.764 7.185 13.901 -0.4688 1.3231 0.9314 + 9123TIP3 OH281991 11.199 8.060 9.772 -0.2071 0.9817 0.2552 + 9123TIP3 H181992 11.190 8.021 9.859 0.9899 1.8581 0.8032 + 9123TIP3 H281993 11.290 8.088 9.768 -0.6329 2.3062 -0.7104 + 9124TIP3 OH281994 7.772 10.094 10.060 -0.0452 -0.3908 -0.3773 + 9124TIP3 H181995 7.768 10.117 10.153 -0.3837 2.4638 -0.9999 + 9124TIP3 H281996 7.681 10.092 10.031 0.0148 -1.9150 -0.5736 + 9125TIP3 OH281997 6.299 3.921 1.931 -0.2497 -0.4443 -0.4068 + 9125TIP3 H181998 6.351 3.982 1.983 -1.9018 -1.2979 2.4847 + 9125TIP3 H281999 6.355 3.845 1.920 0.1337 -0.2536 0.1684 + 9126TIP3 OH282000 10.977 1.505 8.154 -0.6646 -0.2104 -0.2289 + 9126TIP3 H182001 11.003 1.479 8.242 -0.2042 -0.5328 -0.4557 + 9126TIP3 H282002 11.047 1.565 8.126 -0.3769 -0.7538 -0.6851 + 9127TIP3 OH282003 9.155 1.695 7.822 0.1138 -0.4117 0.2764 + 9127TIP3 H182004 9.147 1.621 7.882 0.0721 -0.1888 0.5510 + 9127TIP3 H282005 9.086 1.681 7.757 0.5868 -1.0009 -0.1005 + 9128TIP3 OH282006 5.727 1.571 13.779 0.7951 -0.0036 -0.0490 + 9128TIP3 H182007 5.728 1.612 13.692 0.0349 -0.8551 -0.4794 + 9128TIP3 H282008 5.635 1.572 13.805 0.5889 -2.2565 -0.4983 + 9129TIP3 OH282009 3.222 1.122 12.505 0.3529 -0.1709 0.2663 + 9129TIP3 H182010 3.292 1.185 12.486 -0.2040 0.8157 1.4168 + 9129TIP3 H282011 3.213 1.123 12.600 0.1864 -1.8600 0.3063 + 9130TIP3 OH282012 9.959 0.510 13.381 0.3561 0.1603 0.2175 + 9130TIP3 H182013 10.006 0.445 13.433 0.7273 0.3692 0.1481 + 9130TIP3 H282014 10.023 0.580 13.366 0.6043 -0.3644 -1.4220 + 9131TIP3 OH282015 1.963 10.715 2.909 0.2950 0.5959 0.8032 + 9131TIP3 H182016 1.951 10.763 2.827 0.7877 -1.3617 -0.5058 + 9131TIP3 H282017 1.880 10.723 2.955 0.0546 1.8472 0.1863 + 9132TIP3 OH282018 6.225 2.173 10.133 0.8101 0.5026 0.1091 + 9132TIP3 H182019 6.312 2.175 10.093 1.5660 0.9645 1.7024 + 9132TIP3 H282020 6.227 2.096 10.189 0.7030 1.2722 1.1983 + 9133TIP3 OH282021 1.315 9.606 13.065 0.1402 -0.0947 -0.6177 + 9133TIP3 H182022 1.247 9.610 13.132 0.7117 0.9072 -0.0764 + 9133TIP3 H282023 1.267 9.594 12.983 -0.5702 -1.2107 -0.0615 + 9134TIP3 OH282024 9.637 8.674 13.022 0.1189 -0.4703 -0.3245 + 9134TIP3 H182025 9.731 8.674 13.040 0.0750 1.0361 0.1126 + 9134TIP3 H282026 9.601 8.607 13.080 0.6871 0.4089 1.1079 + 9135TIP3 OH282027 7.160 5.181 10.411 -0.0358 -0.4167 0.1693 + 9135TIP3 H182028 7.238 5.229 10.436 0.0106 0.0605 -0.8185 + 9135TIP3 H282029 7.087 5.238 10.437 -0.0995 -1.1860 1.7543 + 9136TIP3 OH282030 0.508 2.156 11.219 -0.0841 0.2780 -0.2819 + 9136TIP3 H182031 0.481 2.068 11.193 1.1733 -0.5069 0.8992 + 9136TIP3 H282032 0.525 2.201 11.137 -2.6456 0.1071 -1.0105 + 9137TIP3 OH282033 1.761 6.301 11.515 0.6759 -0.0809 -0.0081 + 9137TIP3 H182034 1.672 6.324 11.543 0.5695 0.4377 -0.7326 + 9137TIP3 H282035 1.809 6.383 11.522 1.5386 -0.6932 1.9292 + 9138TIP3 OH282036 7.714 11.547 7.412 0.7081 0.8571 0.3402 + 9138TIP3 H182037 7.755 11.483 7.353 1.4041 0.8133 0.8669 + 9138TIP3 H282038 7.644 11.587 7.359 1.5959 1.1234 -0.6578 + 9139TIP3 OH282039 11.189 9.945 14.002 0.2549 -0.1967 -0.7880 + 9139TIP3 H182040 11.201 9.862 14.047 -1.0520 0.5576 1.0659 + 9139TIP3 H282041 11.266 9.996 14.025 -0.6748 0.4002 1.2034 + 9140TIP3 OH282042 7.145 2.811 13.580 0.3894 -0.4804 -0.9452 + 9140TIP3 H182043 7.234 2.832 13.607 0.0701 -0.8442 0.4570 + 9140TIP3 H282044 7.148 2.718 13.556 0.5166 -0.3423 -1.4627 + 9141TIP3 OH282045 9.068 1.288 21.556 -0.0589 -0.8727 0.4382 + 9141TIP3 H182046 9.156 1.268 21.588 0.3676 -2.5053 -1.5746 + 9141TIP3 H282047 9.026 1.203 21.545 -1.8403 -0.1290 1.1231 + 9142TIP3 OH282048 1.483 5.159 11.496 0.1685 0.3533 0.2573 + 9142TIP3 H182049 1.537 5.117 11.430 -0.2399 0.5319 -0.1939 + 9142TIP3 H282050 1.446 5.235 11.452 -1.2316 -0.3019 0.2509 + 9143TIP3 OH282051 10.496 1.292 10.509 -0.4845 -0.0465 -0.3057 + 9143TIP3 H182052 10.527 1.215 10.556 -3.0583 -0.9894 0.0087 + 9143TIP3 H282053 10.431 1.331 10.567 -0.4939 1.3667 -1.2206 + 9144TIP3 OH282054 10.267 9.415 9.113 -0.0206 -0.0720 -0.6500 + 9144TIP3 H182055 10.243 9.325 9.131 0.4426 0.0513 0.6795 + 9144TIP3 H282056 10.305 9.412 9.025 0.4341 -1.2664 -0.4371 + 9145TIP3 OH282057 4.580 11.294 10.366 -0.4930 1.1408 0.4053 + 9145TIP3 H182058 4.540 11.248 10.440 -2.4425 0.2491 -1.1147 + 9145TIP3 H282059 4.541 11.382 10.368 -1.4413 0.7581 -0.1654 + 9146TIP3 OH282060 11.303 4.436 8.939 0.1145 -0.3023 0.1228 + 9146TIP3 H182061 11.232 4.450 9.001 1.1507 0.8401 1.1173 + 9146TIP3 H282062 11.355 4.365 8.977 0.4534 0.0428 0.3271 + 9147TIP3 OH282063 0.331 10.338 13.778 -0.0479 0.3499 0.0027 + 9147TIP3 H182064 0.348 10.406 13.713 -1.5623 0.6859 -0.0794 + 9147TIP3 H282065 0.239 10.314 13.765 0.2030 -1.0987 0.6138 + 9148TIP3 OH282066 8.540 5.353 10.475 0.5694 0.0977 0.4048 + 9148TIP3 H182067 8.543 5.264 10.440 0.7951 0.6083 -0.9178 + 9148TIP3 H282068 8.632 5.375 10.492 0.5404 0.2108 0.4183 + 9149TIP3 OH282069 6.581 7.978 11.373 0.0652 0.0188 0.2508 + 9149TIP3 H182070 6.574 8.069 11.401 0.4422 -0.4391 1.9221 + 9149TIP3 H282071 6.674 7.957 11.379 0.3830 0.2213 -2.5985 + 9150TIP3 OH282072 8.373 1.843 8.412 -0.1786 -0.3133 -0.4482 + 9150TIP3 H182073 8.314 1.862 8.485 0.3764 1.6507 -0.4391 + 9150TIP3 H282074 8.320 1.791 8.352 -1.2569 -0.3378 0.4850 + 9151TIP3 OH282075 10.253 9.631 9.502 0.8970 0.1001 -0.6439 + 9151TIP3 H182076 10.314 9.576 9.454 1.0790 0.8632 -1.3028 + 9151TIP3 H282077 10.166 9.599 9.476 0.9657 -1.3899 0.7620 + 9152TIP3 OH282078 9.049 8.179 14.046 0.2041 -0.1525 0.0445 + 9152TIP3 H182079 9.077 8.115 14.111 -0.3529 -0.3629 0.0880 + 9152TIP3 H282080 9.082 8.146 13.963 2.1506 0.8552 0.3718 + 9153TIP3 OH282081 4.559 8.439 12.987 0.0659 0.2291 -0.0929 + 9153TIP3 H182082 4.543 8.425 13.081 -0.1880 2.0706 0.1775 + 9153TIP3 H282083 4.617 8.515 12.984 0.6230 -0.2277 -1.4293 + 9154TIP3 OH282084 7.034 1.514 13.903 0.2292 -0.0669 -0.2662 + 9154TIP3 H182085 6.941 1.495 13.895 -0.0362 1.3156 -0.8300 + 9154TIP3 H282086 7.078 1.429 13.895 -0.8870 -0.5286 -1.7457 + 9155TIP3 OH282087 4.394 9.897 9.444 -0.1593 0.4561 0.2409 + 9155TIP3 H182088 4.402 9.891 9.349 -0.3293 -0.5437 0.2819 + 9155TIP3 H282089 4.322 9.958 9.458 -1.0219 -0.4116 -0.2996 + 9156TIP3 OH282090 3.375 7.808 9.364 -0.2629 0.0634 -0.6888 + 9156TIP3 H182091 3.391 7.720 9.332 -1.3184 -1.1388 1.8749 + 9156TIP3 H282092 3.463 7.845 9.377 0.2053 -1.0581 -0.6074 + 9157TIP3 OH282093 4.251 10.876 10.747 -0.2524 0.4298 0.4348 + 9157TIP3 H182094 4.276 10.900 10.837 0.3419 0.8568 0.1604 + 9157TIP3 H282095 4.249 10.959 10.700 -0.8805 0.2421 0.1223 + 9158TIP3 OH282096 0.233 2.376 10.285 0.1465 0.2523 -0.5410 + 9158TIP3 H182097 0.292 2.450 10.275 0.4138 0.0485 -0.4786 + 9158TIP3 H282098 0.253 2.319 10.211 0.1200 0.1184 -0.4452 + 9159TIP3 OH282099 0.036 8.121 14.698 0.6036 -0.3322 0.2977 + 9159TIP3 H182100 0.007 8.141 14.787 0.9651 -0.3607 0.4261 + 9159TIP3 H282101 0.125 8.087 14.709 0.7617 -0.0549 -0.1040 + 9160TIP3 OH282102 10.135 4.921 10.605 0.2708 0.9946 0.3352 + 9160TIP3 H182103 10.181 5.005 10.606 0.8410 0.6979 -0.1861 + 9160TIP3 H282104 10.077 4.927 10.529 0.7009 0.7213 -0.0213 + 9161TIP3 OH282105 5.831 8.277 9.168 -0.1846 0.6235 -0.1193 + 9161TIP3 H182106 5.919 8.249 9.192 0.5896 1.9560 -1.2222 + 9161TIP3 H282107 5.811 8.348 9.229 -0.8827 -0.2573 0.7024 + 9162TIP3 OH282108 5.504 9.952 13.866 0.1267 0.0955 -0.5336 + 9162TIP3 H182109 5.576 9.925 13.809 0.5502 0.3174 -0.1027 + 9162TIP3 H282110 5.516 9.901 13.946 -0.2106 0.1168 -0.4662 + 9163TIP3 OH282111 4.867 1.451 9.685 0.0403 0.5769 0.6286 + 9163TIP3 H182112 4.947 1.410 9.718 0.2277 0.6009 0.2088 + 9163TIP3 H282113 4.880 1.545 9.699 0.1048 0.5845 0.5148 + 9164TIP3 OH282114 4.942 3.638 14.987 -0.4548 0.5017 -0.0788 + 9164TIP3 H182115 4.909 3.549 15.002 1.0887 -0.3997 -1.6159 + 9164TIP3 H282116 4.863 3.690 14.971 -1.4629 -0.3571 1.8040 + 9165TIP3 OH282117 11.537 11.315 11.564 0.0248 -0.2980 -0.2724 + 9165TIP3 H182118 11.626 11.301 11.532 0.2610 -0.3780 0.3960 + 9165TIP3 H282119 11.504 11.228 11.583 -0.9716 -0.4565 -2.4778 + 9166TIP3 OH282120 3.757 4.181 11.726 -0.2090 -0.0150 0.4003 + 9166TIP3 H182121 3.724 4.137 11.648 0.7995 0.0164 -0.0689 + 9166TIP3 H282122 3.827 4.237 11.693 1.3005 -1.1629 1.5168 + 9167TIP3 OH282123 10.274 3.145 9.653 -0.1385 -0.8213 -0.1654 + 9167TIP3 H182124 10.327 3.077 9.695 -1.1664 -0.1046 2.5430 + 9167TIP3 H282125 10.202 3.097 9.611 2.1581 -1.7490 -3.3604 + 9168TIP3 OH282126 11.221 6.167 10.338 0.0068 -0.3845 -0.7550 + 9168TIP3 H182127 11.295 6.113 10.367 -0.9834 -0.4736 1.8817 + 9168TIP3 H282128 11.244 6.256 10.364 0.2087 0.0029 -2.1591 + 9169TIP3 OH282129 8.437 7.878 13.438 -0.2970 0.2271 0.1070 + 9169TIP3 H182130 8.462 7.896 13.348 -3.2672 -1.8132 -1.2880 + 9169TIP3 H282131 8.446 7.783 13.447 -0.2740 0.3613 1.8944 + 9170TIP3 OH282132 6.426 7.393 11.903 0.0910 0.4399 -0.3031 + 9170TIP3 H182133 6.408 7.405 11.809 -0.3540 -0.1490 -0.2988 + 9170TIP3 H282134 6.364 7.325 11.930 -1.0736 1.8977 0.8426 + 9171TIP3 OH282135 0.802 5.124 12.493 1.1302 -0.1984 0.2582 + 9171TIP3 H182136 0.843 5.092 12.412 3.0494 0.6819 0.8155 + 9171TIP3 H282137 0.875 5.134 12.554 0.3643 2.9114 0.8506 + 9172TIP3 OH282138 6.250 9.091 11.461 -0.9731 -0.6139 -0.4128 + 9172TIP3 H182139 6.289 9.040 11.390 -0.7352 1.8917 -2.2341 + 9172TIP3 H282140 6.320 9.152 11.487 -0.3329 -2.6696 3.4735 + 9173TIP3 OH282141 8.508 10.613 11.185 0.1070 -0.4215 -0.4032 + 9173TIP3 H182142 8.555 10.579 11.109 0.1837 -0.9244 -0.1332 + 9173TIP3 H282143 8.419 10.580 11.174 0.8306 -3.2261 1.3573 + 9174TIP3 OH282144 9.295 8.176 10.193 0.1838 0.2194 -0.3886 + 9174TIP3 H182145 9.322 8.221 10.273 0.1612 0.3057 -0.4297 + 9174TIP3 H282146 9.202 8.157 10.206 0.4559 -0.8502 0.1261 + 9175TIP3 OH282147 6.391 9.970 14.441 0.0439 -0.5352 -0.4843 + 9175TIP3 H182148 6.316 9.928 14.398 -0.8264 0.5239 -0.0471 + 9175TIP3 H282149 6.417 9.907 14.509 -2.1491 0.1389 1.1072 + 9176TIP3 OH282150 9.341 0.653 12.497 -0.5410 0.1186 0.0244 + 9176TIP3 H182151 9.283 0.637 12.422 0.0732 -0.5797 -0.3137 + 9176TIP3 H282152 9.296 0.613 12.571 -1.0696 0.6569 0.0008 + 9177TIP3 OH282153 4.643 0.109 11.855 0.3977 -0.3194 0.0864 + 9177TIP3 H182154 4.662 0.021 11.822 -0.3352 -0.4973 0.1296 + 9177TIP3 H282155 4.642 0.164 11.777 -1.2374 -0.7221 -0.2121 + 9178TIP3 OH282156 7.201 0.847 9.505 0.4039 0.3649 -0.8646 + 9178TIP3 H182157 7.280 0.877 9.551 -0.2175 1.0511 -0.2017 + 9178TIP3 H282158 7.188 0.757 9.534 0.4018 0.5723 -0.1979 + 9179TIP3 OH282159 6.441 4.358 11.131 -0.1115 0.0570 0.0617 + 9179TIP3 H182160 6.495 4.432 11.160 -1.0498 0.2086 1.4754 + 9179TIP3 H282161 6.505 4.292 11.103 0.8494 0.2489 1.6596 + 9180TIP3 OH282162 5.995 9.174 9.039 -0.0301 0.6076 -0.2077 + 9180TIP3 H182163 6.054 9.194 9.112 2.5697 -0.5505 -1.8605 + 9180TIP3 H282164 5.988 9.256 8.990 0.2244 0.7425 -0.0183 + 9181TIP3 OH282165 7.938 7.324 14.784 0.2227 -0.4738 0.1379 + 9181TIP3 H182166 8.008 7.261 14.800 0.4194 -0.2693 0.0742 + 9181TIP3 H282167 7.874 7.275 14.731 0.4976 -0.5412 -0.1369 + 9182TIP3 OH282168 2.379 7.086 11.069 0.0765 -0.3693 -0.0377 + 9182TIP3 H182169 2.436 7.042 11.132 1.3772 1.2490 0.0051 + 9182TIP3 H282170 2.291 7.075 11.104 0.8836 2.8945 3.8086 + 9183TIP3 OH282171 1.797 0.588 13.316 0.1697 -0.3932 -0.0887 + 9183TIP3 H182172 1.889 0.561 13.320 -0.1200 -1.3854 0.0884 + 9183TIP3 H282173 1.801 0.684 13.312 1.1965 -0.3924 0.4620 + 9184TIP3 OH282174 2.249 10.596 9.380 -0.0592 -0.1310 0.2093 + 9184TIP3 H182175 2.298 10.617 9.301 0.4572 0.8876 0.7847 + 9184TIP3 H282176 2.176 10.542 9.350 0.0321 0.3874 -0.9794 + 9185TIP3 OH282177 3.892 10.253 10.316 0.5209 -0.1955 -0.1624 + 9185TIP3 H182178 3.890 10.256 10.221 1.1798 -1.1047 -0.2100 + 9185TIP3 H282179 3.870 10.163 10.338 -0.8731 0.2948 0.6023 + 9186TIP3 OH282180 8.012 8.768 11.959 -0.2770 -0.3134 -0.1142 + 9186TIP3 H182181 7.957 8.793 11.884 0.6654 -0.3714 -0.8418 + 9186TIP3 H282182 7.959 8.791 12.035 -0.8514 0.7075 -0.7863 + 9187TIP3 OH282183 9.861 1.053 9.929 -0.3114 -0.0237 0.1319 + 9187TIP3 H182184 9.810 1.037 10.008 -1.2196 -2.1105 -0.8007 + 9187TIP3 H282185 9.928 0.984 9.929 -0.0786 0.1891 -0.7037 + 9188TIP3 OH282186 2.819 3.131 9.777 0.0014 -0.3273 -0.6053 + 9188TIP3 H182187 2.814 3.119 9.682 1.4773 0.4182 -0.8195 + 9188TIP3 H282188 2.785 3.050 9.814 -1.4835 -0.2612 -1.7429 + 9189TIP3 OH282189 7.206 11.439 12.801 -0.6744 0.1385 0.3385 + 9189TIP3 H182190 7.133 11.478 12.848 0.1180 1.8199 0.2629 + 9189TIP3 H282191 7.198 11.345 12.817 -2.2891 0.3767 1.0969 + 9190TIP3 OH282192 1.830 8.768 12.420 -0.1890 -0.1769 -0.2531 + 9190TIP3 H182193 1.878 8.686 12.407 -0.2893 -0.3138 0.2337 + 9190TIP3 H282194 1.825 8.779 12.515 -0.2856 0.3312 -0.3128 + 9191TIP3 OH282195 1.122 1.184 11.079 -0.1718 -0.3471 -0.0780 + 9191TIP3 H182196 1.207 1.204 11.117 0.2857 -0.9673 -0.7430 + 9191TIP3 H282197 1.121 1.231 10.996 0.1206 -1.4680 -0.7398 + 9192TIP3 OH282198 7.933 4.175 9.585 0.2081 -0.1864 0.0202 + 9192TIP3 H182199 7.916 4.229 9.508 0.9347 0.9804 0.6369 + 9192TIP3 H282200 7.846 4.151 9.617 -0.1967 1.4891 0.2890 + 9193TIP3 OH282201 11.222 8.332 13.946 -0.1439 -0.0978 -0.0805 + 9193TIP3 H182202 11.214 8.251 13.997 -0.2634 0.1473 0.2939 + 9193TIP3 H282203 11.138 8.377 13.959 0.0086 0.1922 -0.0997 + 9194TIP3 OH282204 7.896 6.802 11.921 -0.9428 -0.4373 -0.5666 + 9194TIP3 H182205 7.820 6.856 11.901 -2.3731 -1.7004 1.0838 + 9194TIP3 H282206 7.950 6.807 11.843 -2.6658 0.5853 -1.7748 + 9195TIP3 OH282207 3.664 9.922 8.537 0.4148 0.4918 0.2035 + 9195TIP3 H182208 3.731 9.906 8.471 -0.1044 0.4107 -0.3022 + 9195TIP3 H282209 3.712 9.962 8.610 1.1611 -0.3866 0.2054 + 9196TIP3 OH282210 4.702 4.345 12.835 -0.0437 0.1372 -0.1297 + 9196TIP3 H182211 4.689 4.354 12.741 -1.3115 0.7910 0.0796 + 9196TIP3 H282212 4.699 4.251 12.851 1.6257 -0.0915 -0.8963 + 9197TIP3 OH282213 1.105 1.323 7.755 0.0192 0.7074 0.3009 + 9197TIP3 H182214 1.189 1.290 7.786 -0.2885 -1.2175 -0.7594 + 9197TIP3 H282215 1.115 1.330 7.660 -1.0022 0.4721 0.1635 + 9198TIP3 OH282216 5.082 4.329 9.510 0.8799 -0.3818 0.2284 + 9198TIP3 H182217 5.084 4.414 9.554 0.5984 -1.6423 2.8632 + 9198TIP3 H282218 5.124 4.344 9.426 1.8723 2.1131 1.0941 + 9199TIP3 OH282219 8.804 10.172 13.941 0.0592 0.2860 -0.0504 + 9199TIP3 H182220 8.789 10.254 13.894 0.4312 0.6258 0.4116 + 9199TIP3 H282221 8.746 10.176 14.017 0.5095 0.3957 0.2942 + 9200TIP3 OH282222 6.042 3.429 9.890 -0.3951 -0.3131 -0.0029 + 9200TIP3 H182223 6.044 3.502 9.952 -0.4612 -0.8476 0.6354 + 9200TIP3 H282224 6.054 3.351 9.944 3.2595 -0.6303 -0.9943 + 9201TIP3 OH282225 11.181 7.987 10.038 0.3846 -0.3821 -0.0816 + 9201TIP3 H182226 11.086 7.998 10.045 0.5310 2.0689 -0.9992 + 9201TIP3 H282227 11.217 8.054 10.095 1.4957 1.3378 -2.6064 + 9202TIP3 OH282228 2.470 1.541 10.394 0.3339 -0.5952 -0.4852 + 9202TIP3 H182229 2.408 1.609 10.369 -0.1569 -1.3650 -1.4357 + 9202TIP3 H282230 2.488 1.557 10.486 0.3950 0.9407 -0.7399 + 9203TIP3 OH282231 6.268 1.207 11.955 -0.0452 -0.4447 0.0103 + 9203TIP3 H182232 6.183 1.167 11.935 0.2089 -0.2812 -1.5743 + 9203TIP3 H282233 6.280 1.272 11.886 0.2114 1.3907 1.6979 + 9204TIP3 OH282234 3.823 2.613 11.458 0.2587 0.3548 -0.3538 + 9204TIP3 H182235 3.807 2.577 11.545 -2.4643 -1.2083 -1.3519 + 9204TIP3 H282236 3.845 2.538 11.404 -3.9621 0.1373 -2.1543 + 9205TIP3 OH282237 3.592 0.637 7.535 0.5885 0.2764 0.6255 + 9205TIP3 H182238 3.529 0.609 7.469 0.5006 0.8521 0.4667 + 9205TIP3 H282239 3.674 0.647 7.487 0.6048 0.3666 0.6726 + 9206TIP3 OH282240 10.324 4.340 9.538 0.5914 -0.2952 0.0280 + 9206TIP3 H182241 10.406 4.389 9.540 0.7564 -0.5186 3.5889 + 9206TIP3 H282242 10.347 4.252 9.568 -1.1834 0.3467 3.8520 + 9207TIP3 OH282243 0.126 6.733 9.269 -0.7168 -0.3911 -0.2483 + 9207TIP3 H182244 0.196 6.678 9.235 -0.6173 0.5987 -1.7271 + 9207TIP3 H282245 0.149 6.747 9.361 1.4000 0.4419 -0.8493 + 9208TIP3 OH282246 7.659 2.210 9.270 -0.2267 -0.0580 0.3492 + 9208TIP3 H182247 7.610 2.290 9.251 0.5513 0.5205 0.7184 + 9208TIP3 H282248 7.601 2.139 9.242 -1.9651 0.5319 2.2298 + 9209TIP3 OH282249 0.674 10.937 12.800 -1.1676 -0.1016 -0.2075 + 9209TIP3 H182250 0.711 10.974 12.880 0.5898 0.1583 -1.0993 + 9209TIP3 H282251 0.593 10.986 12.786 -0.0429 1.8436 -0.1252 + 9210TIP3 OH282252 9.235 5.340 9.102 0.0177 0.1499 -0.3533 + 9210TIP3 H182253 9.200 5.379 9.022 -0.2217 0.7851 0.0567 + 9210TIP3 H282254 9.233 5.411 9.166 2.4958 0.3757 -0.4310 + 9211TIP3 OH282255 9.880 11.167 14.018 0.3908 0.0050 -0.2956 + 9211TIP3 H182256 9.931 11.133 13.944 2.1262 1.1732 0.3209 + 9211TIP3 H282257 9.868 11.091 14.075 0.3428 -0.5695 -1.0580 + 9212TIP3 OH282258 11.333 3.208 8.438 -0.3318 0.0108 0.1588 + 9212TIP3 H182259 11.300 3.129 8.480 0.9463 -0.6958 -0.1262 + 9212TIP3 H282260 11.261 3.236 8.381 -1.1930 -0.3343 1.0595 + 9213TIP3 OH282261 7.182 10.000 9.312 -0.2775 0.4100 -0.0696 + 9213TIP3 H182262 7.203 10.092 9.323 -1.6201 0.7551 -0.1962 + 9213TIP3 H282263 7.168 9.967 9.400 -1.8155 0.8617 -0.1116 + 9214TIP3 OH282264 7.593 9.965 11.184 -0.2370 -0.1875 0.2888 + 9214TIP3 H182265 7.557 9.931 11.102 -1.1007 0.0518 0.5560 + 9214TIP3 H282266 7.516 9.979 11.239 0.0073 2.7528 -0.0041 + 9215TIP3 OH282267 8.272 2.670 12.635 -0.1030 -0.2219 0.2791 + 9215TIP3 H182268 8.309 2.749 12.596 -2.1649 1.1502 0.9307 + 9215TIP3 H282269 8.348 2.613 12.651 1.2864 1.0347 -1.4655 + 9216TIP3 OH282270 11.603 3.750 14.445 0.3442 -0.3231 -0.1626 + 9216TIP3 H182271 11.520 3.761 14.399 0.1150 -1.1305 0.0357 + 9216TIP3 H282272 11.586 3.681 14.509 0.9458 0.0695 0.4290 + 9217TIP3 OH282273 11.221 1.664 8.093 0.0413 -0.1086 0.0133 + 9217TIP3 H182274 11.173 1.697 8.018 3.1121 1.9822 -1.2562 + 9217TIP3 H282275 11.279 1.597 8.057 2.1154 1.4679 0.2143 + 9218TIP3 OH282276 7.865 11.354 7.264 0.3810 -0.0924 0.0543 + 9218TIP3 H182277 7.910 11.285 7.217 1.9010 1.7833 -1.4006 + 9218TIP3 H282278 7.814 11.400 7.196 -0.6901 0.1836 1.0033 + 9219TIP3 OH282279 3.756 4.814 12.122 -0.4143 0.1992 -0.1181 + 9219TIP3 H182280 3.810 4.876 12.171 0.7039 -0.4424 -0.4994 + 9219TIP3 H282281 3.723 4.753 12.188 1.2892 -0.8104 -0.1398 + 9220TIP3 OH282282 9.180 3.607 8.065 -0.5026 0.6261 0.2282 + 9220TIP3 H182283 9.121 3.607 8.141 1.1064 -0.2855 1.5361 + 9220TIP3 H282284 9.195 3.700 8.048 -2.8535 0.9254 -0.6425 + 9221TIP3 OH282285 1.205 10.463 9.920 -0.4165 0.5165 0.1854 + 9221TIP3 H182286 1.208 10.483 10.013 0.0728 -0.9076 0.5104 + 9221TIP3 H282287 1.196 10.548 9.877 -1.8723 1.1002 1.5628 + 9222TIP3 OH282288 11.306 3.095 14.337 0.0856 0.2345 -0.1657 + 9222TIP3 H182289 11.329 3.004 14.317 0.8137 -0.1853 2.2348 + 9222TIP3 H282290 11.214 3.103 14.311 -0.2451 -1.4535 0.3458 + 9223TIP3 OH282291 11.420 0.163 9.318 0.3178 0.1113 0.4931 + 9223TIP3 H182292 11.446 0.201 9.401 -0.7367 -0.5613 1.1562 + 9223TIP3 H282293 11.333 0.200 9.300 0.2076 -0.3293 0.0839 + 9224TIP3 OH282294 11.144 5.050 8.280 -0.5822 0.0624 0.0734 + 9224TIP3 H182295 11.068 5.109 8.288 0.2830 1.0682 1.3308 + 9224TIP3 H282296 11.108 4.969 8.244 -2.0877 0.8338 -0.2414 + 9225TIP3 OH282297 2.487 10.575 10.294 0.2340 -0.4092 0.7578 + 9225TIP3 H182298 2.428 10.587 10.219 0.0923 -1.4400 0.6862 + 9225TIP3 H282299 2.491 10.480 10.306 -1.0847 -0.2597 3.0937 + 9226TIP3 OH282300 1.249 2.460 13.675 0.2039 -1.0988 0.2931 + 9226TIP3 H182301 1.329 2.507 13.652 -0.4042 -1.0114 -1.8228 + 9226TIP3 H282302 1.233 2.483 13.766 0.3915 2.1481 -0.3782 + 9227TIP3 OH282303 9.424 10.392 8.733 -0.0782 -0.0708 0.5774 + 9227TIP3 H182304 9.472 10.348 8.802 0.1140 -0.3048 0.2933 + 9227TIP3 H282305 9.480 10.467 8.709 -0.7004 0.7239 1.5109 + 9228TIP3 OH282306 7.552 9.881 8.074 0.1185 0.2843 0.2138 + 9228TIP3 H182307 7.525 9.968 8.106 -0.4475 -0.5875 2.2568 + 9228TIP3 H282308 7.542 9.824 8.150 1.8369 -1.3223 -0.6997 + 9229TIP3 OH282309 3.012 9.986 7.905 -0.1240 -0.3618 0.0229 + 9229TIP3 H182310 3.093 9.957 7.947 -0.0968 -0.4477 -0.0891 + 9229TIP3 H282311 2.990 10.068 7.950 -0.8710 -1.1695 1.2021 + 9230TIP3 OH282312 5.283 7.997 8.370 -0.0152 0.1764 0.1382 + 9230TIP3 H182313 5.311 7.929 8.432 -2.2893 -1.3417 -0.3891 + 9230TIP3 H282314 5.348 7.993 8.300 -0.1707 -1.5576 0.0583 + 9231TIP3 OH282315 5.415 9.280 9.756 0.3338 -0.0632 0.2516 + 9231TIP3 H182316 5.382 9.221 9.824 0.2594 -0.3232 -0.0089 + 9231TIP3 H282317 5.384 9.367 9.782 0.3717 -0.1511 0.5922 + 9232TIP3 OH282318 7.390 2.616 11.270 0.0774 0.2218 0.4381 + 9232TIP3 H182319 7.447 2.612 11.193 -0.3682 0.3293 0.0998 + 9232TIP3 H282320 7.451 2.627 11.343 0.4389 1.9390 -0.0588 + 9233TIP3 OH282321 1.883 7.377 9.416 0.3174 0.4590 0.0971 + 9233TIP3 H182322 1.875 7.456 9.471 0.2101 -0.2478 1.1228 + 9233TIP3 H282323 1.804 7.376 9.363 0.8064 1.6043 -0.7051 + 9234TIP3 OH282324 10.946 0.204 10.256 -0.0800 -0.1310 -0.0938 + 9234TIP3 H182325 10.888 0.246 10.319 -0.7605 -0.5315 -0.4382 + 9234TIP3 H282326 11.031 0.200 10.300 -0.4534 -0.0709 0.6417 + 9235TIP3 OH282327 10.174 0.629 14.142 -0.7864 0.2709 -0.4055 + 9235TIP3 H182328 10.158 0.567 14.213 -0.5476 1.0827 0.3757 + 9235TIP3 H282329 10.151 0.581 14.063 -3.5155 0.1318 0.3676 + 9236TIP3 OH282330 4.424 7.472 10.223 0.1809 -0.0816 -0.0366 + 9236TIP3 H182331 4.485 7.542 10.201 0.0024 -0.3248 -1.4109 + 9236TIP3 H282332 4.438 7.456 10.316 1.5896 0.4568 -0.1320 + 9237TIP3 OH282333 10.974 1.250 10.024 -0.8034 -0.1693 0.1184 + 9237TIP3 H182334 11.025 1.197 10.085 -2.3924 -1.5245 0.3342 + 9237TIP3 H282335 10.916 1.302 10.079 0.0198 1.0758 -0.1432 + 9238TIP3 OH282336 8.243 10.015 7.238 0.4018 -0.4566 -0.5743 + 9238TIP3 H182337 8.253 10.066 7.319 -0.6668 -1.2957 0.1182 + 9238TIP3 H282338 8.181 10.066 7.185 -0.7789 -1.0597 0.1775 + 9239TIP3 OH282339 10.727 9.311 15.240 0.0461 0.4325 -0.1922 + 9239TIP3 H182340 10.793 9.245 15.260 -0.0298 -0.0621 -1.5325 + 9239TIP3 H282341 10.778 9.391 15.223 0.4295 -0.2448 -2.4785 + 9240TIP3 OH282342 5.290 10.535 10.966 -0.4858 -0.5896 -0.3033 + 9240TIP3 H182343 5.255 10.479 11.034 -0.0933 -1.0277 -0.4554 + 9240TIP3 H282344 5.214 10.583 10.932 -0.6217 -0.0724 0.7006 + 9241TIP3 OH282345 7.015 5.600 8.801 -1.0186 0.3154 0.0304 + 9241TIP3 H182346 6.951 5.624 8.734 -1.6279 -0.5854 0.2807 + 9241TIP3 H282347 7.028 5.506 8.790 0.5819 0.5310 -0.2837 + 9242TIP3 OH282348 4.887 6.799 10.861 -0.0733 -0.5262 0.1393 + 9242TIP3 H182349 4.972 6.842 10.858 0.9544 -2.5253 -1.2542 + 9242TIP3 H282350 4.894 6.737 10.933 -0.8724 0.2360 0.9022 + 9243TIP3 OH282351 5.879 1.914 9.695 0.0235 -0.3189 -0.3085 + 9243TIP3 H182352 5.891 1.962 9.777 -0.1326 -0.1330 -0.3925 + 9243TIP3 H282353 5.788 1.932 9.670 0.5653 1.0561 -1.4233 + 9244TIP3 OH282354 8.347 2.499 8.416 0.1708 -0.0799 -0.3549 + 9244TIP3 H182355 8.362 2.559 8.344 -0.9256 1.3439 0.5433 + 9244TIP3 H282356 8.273 2.537 8.464 -0.5201 -2.1056 0.3052 + 9245TIP3 OH282357 0.775 9.620 12.367 -0.2532 -0.4571 0.6166 + 9245TIP3 H182358 0.800 9.682 12.298 -3.3176 0.7687 0.4825 + 9245TIP3 H282359 0.779 9.670 12.448 -0.8038 -0.6571 0.7716 + 9246TIP3 OH282360 3.634 6.007 14.372 0.4489 0.2231 0.1232 + 9246TIP3 H182361 3.719 5.997 14.415 0.9007 -0.1950 -0.8376 + 9246TIP3 H282362 3.574 6.032 14.443 1.3683 0.5410 0.8093 + 9247TIP3 OH282363 6.092 6.448 11.770 0.1112 0.0733 0.6588 + 9247TIP3 H182364 6.108 6.522 11.829 2.1140 -1.5004 2.2244 + 9247TIP3 H282365 6.157 6.383 11.794 0.1911 -1.1967 -2.4874 + 9248TIP3 OH282366 7.962 9.232 8.886 -0.1515 -0.5623 -0.5128 + 9248TIP3 H182367 7.884 9.282 8.909 0.5572 0.8941 -1.1320 + 9248TIP3 H282368 7.998 9.204 8.970 0.5498 1.7785 0.0492 + 9249TIP3 OH282369 4.302 5.751 11.043 -0.4379 -0.2952 -0.0696 + 9249TIP3 H182370 4.261 5.799 10.971 -1.2519 -1.5515 -0.4647 + 9249TIP3 H282371 4.378 5.709 11.005 0.4008 0.8242 0.3282 + 9250TIP3 OH282372 2.843 9.525 10.118 -0.2389 -0.4803 -0.2879 + 9250TIP3 H182373 2.916 9.482 10.074 0.1091 0.0917 -0.2671 + 9250TIP3 H282374 2.799 9.575 10.050 -0.4620 -0.6196 -0.2482 + 9251TIP3 OH282375 10.304 0.047 8.082 -0.0246 0.5993 -0.5248 + 9251TIP3 H182376 10.340 0.026 7.996 1.2831 -0.8604 0.3400 + 9251TIP3 H282377 10.380 0.075 8.133 -0.1428 -1.8710 1.1449 + 9252TIP3 OH282378 0.156 6.399 12.148 -0.4701 0.2444 0.5012 + 9252TIP3 H182379 0.154 6.362 12.060 -2.4724 -0.6585 0.8764 + 9252TIP3 H282380 0.241 6.443 12.153 0.4612 -1.2030 -1.2345 + 9253TIP3 OH282381 5.009 4.174 13.722 -0.2303 0.1095 -0.1448 + 9253TIP3 H182382 4.971 4.151 13.637 -0.5560 -3.1517 0.7671 + 9253TIP3 H282383 4.970 4.259 13.743 -0.8731 0.5535 -2.7854 + 9254TIP3 OH282384 1.174 5.595 15.005 -0.3106 -1.0708 0.2937 + 9254TIP3 H182385 1.131 5.614 14.922 0.6992 2.2023 0.3923 + 9254TIP3 H282386 1.266 5.613 14.990 -0.1079 -0.3975 2.1234 + 9255TIP3 OH282387 2.540 3.262 13.255 0.2773 -0.0885 0.2885 + 9255TIP3 H182388 2.588 3.301 13.182 0.2561 -1.5044 -0.4979 + 9255TIP3 H282389 2.583 3.297 13.333 -0.1529 2.0243 -0.3500 + 9256TIP3 OH282390 7.827 7.147 9.088 0.1891 0.1449 -0.0880 + 9256TIP3 H182391 7.851 7.175 9.176 -1.4364 -1.5619 0.9735 + 9256TIP3 H282392 7.857 7.056 9.083 -0.2059 0.0560 -1.0934 + 9257TIP3 OH282393 7.535 11.495 14.711 -0.0527 0.4683 0.0370 + 9257TIP3 H182394 7.597 11.462 14.776 1.5298 0.2651 -1.5111 + 9257TIP3 H282395 7.511 11.417 14.660 -0.3720 0.8202 -0.3515 + 9258TIP3 OH282396 5.168 0.031 13.353 0.1233 0.7574 -0.1844 + 9258TIP3 H182397 5.182 -0.031 13.282 -0.6783 0.8829 -0.4579 + 9258TIP3 H282398 5.179 0.117 13.312 -1.0898 0.8518 -0.3418 + 9259TIP3 OH282399 8.463 9.169 11.076 -0.7612 0.7860 -0.3083 + 9259TIP3 H182400 8.497 9.082 11.095 -1.8347 -0.1730 -2.4388 + 9259TIP3 H282401 8.369 9.156 11.062 -1.3529 2.6850 1.4093 + 9260TIP3 OH282402 3.975 6.071 12.031 0.0281 -0.4917 0.2731 + 9260TIP3 H182403 3.962 5.988 12.075 0.1126 -0.5292 0.2263 + 9260TIP3 H282404 3.916 6.132 12.076 -0.6901 -0.7782 -0.2582 + 9261TIP3 OH282405 11.119 9.079 7.944 -0.1826 0.4550 -0.4611 + 9261TIP3 H182406 11.138 8.985 7.944 1.7121 0.7456 -2.6255 + 9261TIP3 H282407 11.187 9.117 7.888 -1.1739 3.0767 -0.0264 + 9262TIP3 OH282408 9.749 8.310 14.955 -0.4281 -0.0256 -0.4913 + 9262TIP3 H182409 9.661 8.340 14.933 -1.1499 0.1408 2.2876 + 9262TIP3 H282410 9.761 8.230 14.905 -2.5686 -0.5722 -0.2098 + 9263TIP3 OH282411 0.102 8.475 8.200 -0.2187 -0.1643 0.3459 + 9263TIP3 H182412 0.029 8.486 8.262 -0.7510 -1.6203 0.0083 + 9263TIP3 H282413 0.060 8.448 8.118 0.5875 0.5376 -0.3090 + 9264TIP3 OH282414 5.629 3.779 9.696 0.4210 -0.2908 -0.1316 + 9264TIP3 H182415 5.551 3.733 9.727 0.6981 -0.6131 0.0850 + 9264TIP3 H282416 5.603 3.871 9.694 -0.9997 -0.6370 -3.0478 + 9265TIP3 OH282417 8.524 8.404 15.093 -0.1348 -0.6562 0.3744 + 9265TIP3 H182418 8.557 8.476 15.039 -1.4732 -0.3787 -0.1163 + 9265TIP3 H282419 8.503 8.445 15.177 0.8497 -0.8598 0.7365 + 9266TIP3 OH282420 6.287 7.697 10.998 0.3441 -0.5647 -0.3611 + 9266TIP3 H182421 6.247 7.775 10.961 0.7198 0.0057 0.3881 + 9266TIP3 H282422 6.221 7.662 11.058 0.7219 0.0288 0.4155 + 9267TIP3 OH282423 1.898 2.795 12.849 -0.6755 0.7475 0.3634 + 9267TIP3 H182424 1.807 2.825 12.856 -0.9201 0.0366 0.2973 + 9267TIP3 H282425 1.891 2.701 12.832 0.0467 0.9356 -1.0647 + 9268TIP3 OH282426 4.917 2.336 8.727 -0.1385 0.0648 -0.5616 + 9268TIP3 H182427 5.005 2.304 8.746 0.5701 0.4503 -2.8337 + 9268TIP3 H282428 4.924 2.431 8.733 -0.2091 0.1294 -1.3760 + 9269TIP3 OH282429 0.209 3.924 12.289 0.1162 -0.1630 0.0507 + 9269TIP3 H182430 0.279 3.902 12.350 1.0213 -1.6871 -1.4762 + 9269TIP3 H282431 0.242 4.000 12.241 -0.5865 1.0217 1.3747 + 9270TIP3 OH282432 6.901 1.281 11.009 -0.3189 -0.1832 0.5364 + 9270TIP3 H182433 6.818 1.324 10.985 -0.1770 0.7388 1.6488 + 9270TIP3 H282434 6.968 1.347 10.990 0.0759 -0.5746 0.5691 + 9271TIP3 OH282435 5.635 7.348 8.234 -0.4153 -0.0082 0.2753 + 9271TIP3 H182436 5.666 7.437 8.248 -2.8242 0.8054 0.9241 + 9271TIP3 H282437 5.652 7.303 8.317 -0.7404 0.3384 0.5299 + 9272TIP3 OH282438 4.858 7.748 9.975 0.2062 0.2580 0.1912 + 9272TIP3 H182439 4.842 7.817 10.039 -0.6572 0.1662 0.0971 + 9272TIP3 H282440 4.953 7.746 9.963 0.2529 1.2950 0.3385 + 9273TIP3 OH282441 1.746 1.765 12.495 0.1975 -0.7178 -0.0373 + 9273TIP3 H182442 1.700 1.806 12.422 0.6713 0.4315 0.2889 + 9273TIP3 H282443 1.820 1.721 12.455 -1.1544 -2.6355 -0.5760 + 9274TIP3 OH282444 2.130 4.590 13.366 -0.2513 0.6171 -0.0165 + 9274TIP3 H182445 2.200 4.537 13.404 -0.5150 0.4641 0.2612 + 9274TIP3 H282446 2.174 4.667 13.331 0.1252 0.2551 -0.3465 + 9275TIP3 OH282447 8.786 4.208 8.431 0.6157 -0.4379 -0.2198 + 9275TIP3 H182448 8.834 4.229 8.511 -0.9139 -1.2093 0.9457 + 9275TIP3 H282449 8.796 4.285 8.375 0.6601 0.6357 1.2307 + 9276TIP3 OH282450 4.689 0.796 13.720 0.0417 -0.2831 -0.2532 + 9276TIP3 H182451 4.677 0.858 13.648 1.2012 -0.2274 -0.4239 + 9276TIP3 H282452 4.776 0.759 13.705 -0.5361 -1.7801 -0.0166 + 9277TIP3 OH282453 3.712 1.646 12.418 0.1660 -0.0230 -0.0112 + 9277TIP3 H182454 3.617 1.650 12.411 0.1666 2.1100 0.5220 + 9277TIP3 H282455 3.728 1.607 12.504 -0.1812 -1.1041 -0.4148 + 9278TIP3 OH282456 3.493 11.563 8.580 -1.0055 0.2236 -0.1747 + 9278TIP3 H182457 3.408 11.537 8.617 -1.0601 -0.7259 -0.9370 + 9278TIP3 H282458 3.538 11.480 8.563 -0.5207 0.6811 -1.1630 + 9279TIP3 OH282459 0.416 4.885 11.273 -0.4266 0.1133 0.2983 + 9279TIP3 H182460 0.394 4.792 11.278 -1.4248 0.3925 2.4779 + 9279TIP3 H282461 0.472 4.900 11.350 -0.6412 1.3988 0.2186 + 9280TIP3 OH282462 0.736 9.832 10.887 0.3434 0.6418 -0.0804 + 9280TIP3 H182463 0.807 9.858 10.828 -1.4232 -0.7610 -3.0929 + 9280TIP3 H282464 0.738 9.736 10.885 -1.8384 0.5720 -0.5686 + 9281TIP3 OH282465 6.906 0.336 8.427 0.2543 -0.6409 0.1377 + 9281TIP3 H182466 6.909 0.249 8.468 0.3879 -1.0058 -0.6394 + 9281TIP3 H282467 6.843 0.385 8.481 1.8284 -0.4832 1.9681 + 9282TIP3 OH282468 4.446 8.296 8.745 0.1291 0.3121 -0.2097 + 9282TIP3 H182469 4.361 8.272 8.782 0.1737 -2.5254 -1.6416 + 9282TIP3 H282470 4.449 8.250 8.661 1.8613 2.8035 -1.6612 + 9283TIP3 OH282471 6.575 11.486 9.629 -0.0928 -0.5349 -0.5530 + 9283TIP3 H182472 6.570 11.391 9.631 -0.4314 -0.5204 1.8851 + 9283TIP3 H282473 6.648 11.505 9.570 0.8748 -2.3587 -0.0312 + 9284TIP3 OH282474 1.186 2.160 12.191 -0.2493 0.2923 0.4860 + 9284TIP3 H182475 1.261 2.191 12.140 -0.2865 0.5121 0.5659 + 9284TIP3 H282476 1.183 2.218 12.267 -0.6445 0.4310 0.3634 + 9285TIP3 OH282477 5.121 7.824 9.008 -0.5234 0.0369 0.3288 + 9285TIP3 H182478 5.040 7.801 9.054 0.3748 -1.5041 1.2435 + 9285TIP3 H282479 5.190 7.810 9.073 0.5642 0.4967 -0.6829 + 9286TIP3 OH282480 5.069 1.164 13.229 -0.2118 0.0780 0.0394 + 9286TIP3 H182481 5.062 1.151 13.134 2.3351 -1.0485 -0.0749 + 9286TIP3 H282482 4.999 1.110 13.266 -0.2180 -0.7757 -1.1500 + 9287TIP3 OH282483 3.238 3.704 11.847 -0.1360 -0.1593 0.2801 + 9287TIP3 H182484 3.176 3.646 11.802 -0.4623 1.1139 -1.0089 + 9287TIP3 H282485 3.291 3.741 11.777 0.8946 0.1598 1.1973 + 9288TIP3 OH282486 6.681 7.556 8.079 0.0370 0.1064 0.2665 + 9288TIP3 H182487 6.600 7.567 8.129 -0.5972 -0.7749 -0.5291 + 9288TIP3 H282488 6.677 7.466 8.046 0.4188 0.6406 -1.3660 + 9289TIP3 OH282489 8.506 1.009 8.527 -0.0702 0.3709 -0.1623 + 9289TIP3 H182490 8.435 0.960 8.567 -0.0411 0.9309 0.5879 + 9289TIP3 H282491 8.466 1.090 8.498 -0.2309 -0.2822 -1.8725 + 9290TIP3 OH282492 7.119 3.032 8.236 -0.0754 -0.5143 0.6300 + 9290TIP3 H182493 7.176 2.960 8.210 1.2263 0.7439 -0.1874 + 9290TIP3 H282494 7.178 3.095 8.279 0.0137 2.4084 -3.2119 + 9291TIP3 OH282495 6.398 6.059 8.673 -0.4347 -0.3212 -0.2562 + 9291TIP3 H182496 6.424 6.044 8.764 0.7813 1.0209 -0.3496 + 9291TIP3 H282497 6.448 6.136 8.646 -0.8171 -0.6580 -2.0565 + 9292TIP3 OH282498 0.536 7.650 13.868 -0.0792 -0.2207 0.5770 + 9292TIP3 H182499 0.507 7.562 13.842 -0.9597 0.5299 -1.1538 + 9292TIP3 H282500 0.599 7.675 13.800 -0.4805 0.8150 0.5777 + 9293TIP3 OH282501 9.373 3.339 11.151 -0.2105 0.0218 0.0593 + 9293TIP3 H182502 9.350 3.392 11.074 0.8250 1.9388 1.0082 + 9293TIP3 H282503 9.310 3.366 11.218 1.6482 1.7899 1.2177 + 9294TIP3 OH282504 6.558 9.514 11.554 -0.4353 -0.3774 0.4438 + 9294TIP3 H182505 6.484 9.536 11.499 -0.3528 -1.9549 -0.3471 + 9294TIP3 H282506 6.527 9.529 11.643 -0.9321 1.1267 0.0471 + 9295TIP3 OH282507 10.287 3.773 9.592 0.4684 0.1120 0.0818 + 9295TIP3 H182508 10.268 3.718 9.668 -1.2632 -0.9748 -1.0844 + 9295TIP3 H282509 10.380 3.757 9.573 0.1673 -1.9460 0.1611 + 9296TIP3 OH282510 11.349 0.025 11.988 0.3930 0.2585 -0.4931 + 9296TIP3 H182511 11.370 0.104 12.038 1.6889 -0.7962 0.7152 + 9296TIP3 H282512 11.412 0.026 11.916 -0.4760 0.9945 -1.2624 + 9297TIP3 OH282513 3.285 3.264 12.229 0.2416 -0.5287 0.1012 + 9297TIP3 H182514 3.339 3.249 12.151 0.2560 -0.7776 0.1588 + 9297TIP3 H282515 3.230 3.186 12.235 -0.9323 0.2075 -0.6164 + 9298TIP3 OH282516 1.951 2.642 13.925 -0.1108 -0.6094 0.0391 + 9298TIP3 H182517 1.934 2.673 13.836 -0.0010 0.4151 0.3628 + 9298TIP3 H282518 2.025 2.695 13.955 -0.5763 -0.4691 0.9815 + 9299TIP3 OH282519 5.971 11.311 14.236 -0.4246 0.1553 0.0925 + 9299TIP3 H182520 5.955 11.356 14.319 -2.3376 0.6299 -0.4841 + 9299TIP3 H282521 6.066 11.317 14.224 -0.3207 1.7975 1.2806 + 9300TIP3 OH282522 9.308 3.869 8.923 0.4684 -0.4509 0.8522 + 9300TIP3 H182523 9.224 3.858 8.968 -1.3176 1.2643 -1.7699 + 9300TIP3 H282524 9.347 3.781 8.923 -1.2695 -1.2876 2.1928 + 9301TIP3 OH282525 1.850 5.779 10.421 -0.5852 -0.3543 -0.4501 + 9301TIP3 H182526 1.822 5.844 10.357 0.4841 0.2198 -0.3586 + 9301TIP3 H282527 1.946 5.775 10.412 -0.7276 -5.1464 -3.5798 + 9302TIP3 OH282528 4.646 3.473 15.187 -0.1565 0.0531 0.6851 + 9302TIP3 H182529 4.708 3.447 15.119 1.4547 0.6513 1.8479 + 9302TIP3 H282530 4.681 3.433 15.267 0.5854 2.9561 1.9458 + 9303TIP3 OH282531 5.559 3.440 8.562 -0.3208 0.4492 0.5480 + 9303TIP3 H182532 5.527 3.506 8.624 -0.7992 -2.0571 3.1589 + 9303TIP3 H282533 5.506 3.362 8.580 -0.6268 -0.4290 -3.2358 + 9304TIP3 OH282534 4.243 10.190 13.502 -0.0181 -0.4846 0.1126 + 9304TIP3 H182535 4.275 10.126 13.438 0.9485 0.0909 -0.0015 + 9304TIP3 H282536 4.162 10.223 13.463 0.7601 0.1496 -1.0272 + 9305TIP3 OH282537 5.847 11.309 10.335 0.4900 -0.2771 -0.2166 + 9305TIP3 H182538 5.783 11.352 10.278 -0.2124 -0.0453 0.7188 + 9305TIP3 H282539 5.931 11.321 10.290 -0.0378 -0.1039 -1.1935 + 9306TIP3 OH282540 11.191 5.478 9.205 -0.4562 0.0473 -0.4338 + 9306TIP3 H182541 11.119 5.540 9.210 -0.1204 0.4269 -0.2035 + 9306TIP3 H282542 11.155 5.401 9.161 -0.5297 0.8992 -1.9144 + 9307TIP3 OH282543 5.722 5.473 15.396 -0.2022 0.7855 -0.3200 + 9307TIP3 H182544 5.766 5.556 15.377 -1.0935 1.1558 -0.8178 + 9307TIP3 H282545 5.714 5.471 15.491 3.3473 -0.5858 0.0923 + 9308TIP3 OH282546 5.652 7.490 12.470 -0.1486 -0.6415 0.0707 + 9308TIP3 H182547 5.675 7.398 12.459 1.3257 -0.2698 -0.2057 + 9308TIP3 H282548 5.722 7.538 12.425 -1.3861 0.5964 -0.6086 + 9309TIP3 OH282549 1.425 3.883 12.831 -0.0520 0.1093 -0.7088 + 9309TIP3 H182550 1.447 3.956 12.888 0.0102 -0.4614 0.0088 + 9309TIP3 H282551 1.421 3.807 12.889 -0.5553 -0.3836 -1.3677 + 9310TIP3 OH282552 10.587 3.585 12.950 0.0443 -0.2557 0.0585 + 9310TIP3 H182553 10.492 3.585 12.967 -0.2154 -2.7635 -0.9154 + 9310TIP3 H282554 10.624 3.537 13.024 0.7215 1.5753 0.9463 + 9311TIP3 OH282555 2.313 4.708 12.058 0.1433 0.8741 0.0028 + 9311TIP3 H182556 2.339 4.618 12.037 2.0929 1.8979 -2.5592 + 9311TIP3 H282557 2.279 4.703 12.147 -0.4990 -2.4962 -0.2915 + 9312TIP3 OH282558 9.897 0.940 10.351 -0.0303 0.4651 0.1448 + 9312TIP3 H182559 9.941 0.855 10.343 -1.4540 -0.3519 0.4760 + 9312TIP3 H282560 9.874 0.945 10.444 -3.2413 -0.5891 -0.4601 + 9313TIP3 OH282561 4.464 6.800 13.477 -0.1876 0.0461 0.5029 + 9313TIP3 H182562 4.548 6.781 13.518 -0.6693 0.9309 1.9664 + 9313TIP3 H282563 4.467 6.894 13.458 -1.0597 0.2019 1.0930 + 9314TIP3 OH282564 6.835 3.566 9.728 0.9441 0.4349 -0.1570 + 9314TIP3 H182565 6.792 3.621 9.661 1.1517 1.3255 0.4227 + 9314TIP3 H282566 6.926 3.562 9.700 1.0665 0.9521 0.1589 + 9315TIP3 OH282567 3.242 6.694 12.675 -0.3795 -0.4952 0.1843 + 9315TIP3 H182568 3.336 6.698 12.694 -0.0223 -1.6092 -1.1438 + 9315TIP3 H282569 3.217 6.784 12.657 0.5582 -0.2568 0.0172 + 9316TIP3 OH282570 0.543 1.705 11.335 0.3396 1.0113 -0.0069 + 9316TIP3 H182571 0.559 1.792 11.372 1.5499 0.5596 0.5531 + 9316TIP3 H282572 0.573 1.644 11.402 2.8606 0.1711 -1.7781 + 9317TIP3 OH282573 9.468 11.160 10.028 -0.2841 -0.2778 -0.5201 + 9317TIP3 H182574 9.469 11.070 9.993 -1.1983 0.3048 -2.2006 + 9317TIP3 H282575 9.522 11.210 9.967 0.9302 0.1719 0.9001 + 9318TIP3 OH282576 0.063 10.889 10.418 0.9070 -0.1408 0.0670 + 9318TIP3 H182577 0.079 10.980 10.395 -2.8678 0.7297 0.1040 + 9318TIP3 H282578 0.037 10.892 10.510 1.0331 -1.3026 0.1545 + 9319TIP3 OH282579 3.377 0.954 14.067 0.4043 -0.0205 0.0915 + 9319TIP3 H182580 3.418 1.039 14.079 -1.1150 0.4979 2.3817 + 9319TIP3 H282581 3.311 0.968 14.000 2.2718 -0.2812 -1.9006 + 9320TIP3 OH282582 4.981 9.737 12.099 0.3010 -0.2498 0.7786 + 9320TIP3 H182583 4.973 9.757 12.192 2.9851 0.2166 0.9969 + 9320TIP3 H282584 4.891 9.740 12.066 -0.7827 -0.7890 3.3891 + 9321TIP3 OH282585 0.620 0.159 12.028 -0.5086 -0.0653 -0.2355 + 9321TIP3 H182586 0.561 0.115 11.967 -0.3780 0.2863 -0.6213 + 9321TIP3 H282587 0.619 0.104 12.107 -0.1155 -0.9282 -0.8147 + 9322TIP3 OH282588 5.886 10.647 12.416 -0.4628 0.7356 0.5400 + 9322TIP3 H182589 5.920 10.726 12.459 1.0187 -0.5173 1.7814 + 9322TIP3 H282590 5.960 10.587 12.413 -1.4868 -0.5407 -0.5944 + 9323TIP3 OH282591 7.795 5.843 13.800 -0.2708 -0.6663 0.7406 + 9323TIP3 H182592 7.877 5.846 13.751 -0.8712 0.9272 -0.2441 + 9323TIP3 H282593 7.729 5.819 13.735 -1.3379 3.0351 0.2301 + 9324TIP3 OH282594 1.674 0.102 10.326 0.3309 0.3478 0.2591 + 9324TIP3 H182595 1.682 0.009 10.306 0.6280 -0.0936 2.2496 + 9324TIP3 H282596 1.694 0.146 10.243 0.9479 -1.3335 -0.5260 + 9325TIP3 OH282597 4.351 0.365 13.705 0.4616 0.1298 -0.1800 + 9325TIP3 H182598 4.402 0.445 13.691 -0.0510 0.9052 2.0927 + 9325TIP3 H282599 4.305 0.351 13.622 1.6545 1.3681 -1.0916 + 9326TIP3 OH282600 10.954 9.636 10.485 0.0162 0.4939 0.1021 + 9326TIP3 H182601 11.045 9.630 10.456 0.0460 -0.0946 0.2931 + 9326TIP3 H282602 10.924 9.545 10.487 -0.8924 0.7470 -0.9555 + 9327TIP3 OH282603 5.826 7.988 10.047 0.2088 0.3473 0.1585 + 9327TIP3 H182604 5.818 8.075 10.008 -0.3265 0.0588 -0.3998 + 9327TIP3 H282605 5.740 7.947 10.031 0.7699 -0.6320 -0.4691 + 9328TIP3 OH282606 2.195 6.347 9.473 0.2526 -0.1050 -0.7478 + 9328TIP3 H182607 2.269 6.334 9.414 0.9336 -1.2866 0.3076 + 9328TIP3 H282608 2.217 6.295 9.550 -0.8730 0.9478 0.3186 + 9329TIP3 OH282609 0.341 8.962 14.438 0.6148 0.4065 -0.1458 + 9329TIP3 H182610 0.357 8.971 14.344 0.2737 -0.0453 -0.2499 + 9329TIP3 H282611 0.373 9.044 14.476 1.2695 0.3704 -0.5901 + 9330TIP3 OH282612 6.709 3.161 14.010 0.4565 -0.3446 -0.8442 + 9330TIP3 H182613 6.672 3.114 13.935 0.6962 -1.8057 -0.0713 + 9330TIP3 H282614 6.649 3.235 14.024 -0.7058 -1.1928 -1.2288 + 9331TIP3 OH282615 5.247 2.263 11.297 0.5887 -0.3474 0.9621 + 9331TIP3 H182616 5.277 2.173 11.288 1.1138 -0.2410 1.5952 + 9331TIP3 H282617 5.325 2.312 11.324 0.6530 0.5539 -0.7070 + 9332TIP3 OH282618 3.518 0.838 12.961 -0.4435 0.5517 -0.2840 + 9332TIP3 H182619 3.591 0.795 13.004 -1.4405 -0.0877 0.8154 + 9332TIP3 H282620 3.475 0.769 12.911 0.3861 1.1752 -1.9491 + 9333TIP3 OH282621 6.689 4.813 9.043 -0.6938 0.1396 -0.4766 + 9333TIP3 H182622 6.758 4.878 9.056 -0.8988 0.2878 -0.1120 + 9333TIP3 H282623 6.629 4.854 8.981 -1.1737 0.5787 0.2671 + 9334TIP3 OH282624 7.944 1.643 8.976 0.0046 0.1576 0.3720 + 9334TIP3 H182625 8.008 1.713 8.978 0.6092 -0.3786 0.1035 + 9334TIP3 H282626 7.874 1.676 8.920 0.2799 0.5443 0.2516 + 9335TIP3 OH282627 3.304 7.720 11.849 0.2723 -0.1484 -0.4012 + 9335TIP3 H182628 3.281 7.735 11.941 1.3101 1.0169 -0.3074 + 9335TIP3 H282629 3.329 7.807 11.816 0.7940 -0.7081 -1.5339 + 9336TIP3 OH282630 2.053 1.235 12.101 -0.0681 0.3310 -0.0196 + 9336TIP3 H182631 2.063 1.147 12.138 2.8922 0.8832 0.7545 + 9336TIP3 H282632 1.996 1.281 12.163 2.3365 0.3206 2.3595 + 9337TIP3 OH282633 10.637 8.996 9.488 0.4073 0.4678 0.0680 + 9337TIP3 H182634 10.547 9.022 9.470 0.2364 -0.7842 -1.0770 + 9337TIP3 H282635 10.657 8.931 9.421 2.8091 2.0220 -0.8680 + 9338TIP3 OH282636 5.537 3.531 15.130 -0.3458 -0.6835 -0.0330 + 9338TIP3 H182637 5.539 3.552 15.037 1.0615 1.1172 0.3513 + 9338TIP3 H282638 5.617 3.570 15.165 -0.8664 -1.2774 1.9545 + 9339TIP3 OH282639 5.511 0.180 10.993 -0.2802 0.1666 0.3751 + 9339TIP3 H182640 5.443 0.239 10.961 -0.6524 0.2106 1.2240 + 9339TIP3 H282641 5.511 0.192 11.088 -0.5969 -1.4448 0.6111 + 9340TIP3 OH282642 0.982 7.765 8.882 0.9156 0.0995 -0.1792 + 9340TIP3 H182643 0.904 7.774 8.937 0.0570 1.1476 -1.5056 + 9340TIP3 H282644 0.948 7.760 8.793 2.1294 -3.6806 -0.5859 + 9341TIP3 OH282645 5.272 5.477 1.486 -0.0355 0.0393 -0.2487 + 9341TIP3 H182646 5.234 5.402 1.439 -0.3240 0.4756 -0.7283 + 9341TIP3 H282647 5.280 5.545 1.419 0.5190 0.3338 0.1141 + 9342TIP3 OH282648 10.045 7.089 10.844 -0.4129 0.3030 0.2825 + 9342TIP3 H182649 9.999 7.146 10.906 -0.8864 0.3714 -0.1198 + 9342TIP3 H282650 9.978 7.067 10.779 0.1192 0.3676 -0.2911 + 9343TIP3 OH282651 11.012 5.765 12.750 0.3470 0.1347 0.2409 + 9343TIP3 H182652 11.085 5.708 12.775 0.9926 0.3856 -1.0280 + 9343TIP3 H282653 11.054 5.842 12.712 -0.5741 -0.1998 -1.5349 + 9344TIP3 OH282654 1.538 11.431 7.939 0.0958 -0.6380 -0.2591 + 9344TIP3 H182655 1.525 11.462 7.850 0.0413 -0.9361 -0.3584 + 9344TIP3 H282656 1.632 11.417 7.947 0.1736 -0.0391 -0.0711 + 9345TIP3 OH282657 11.144 2.373 10.262 -0.0177 -0.0148 0.3547 + 9345TIP3 H182658 11.186 2.391 10.178 1.1069 0.4871 1.0111 + 9345TIP3 H282659 11.207 2.402 10.328 -1.1590 0.2238 1.3762 + 9346TIP3 OH282660 0.774 10.446 10.407 -0.5243 -0.4636 -0.5120 + 9346TIP3 H182661 0.849 10.468 10.462 -1.9076 1.2543 0.7985 + 9346TIP3 H282662 0.739 10.366 10.446 0.6005 -1.3338 -1.1873 + 9347TIP3 OH282663 11.538 7.390 3.225 0.9145 -0.0173 0.1140 + 9347TIP3 H182664 11.550 7.469 3.172 0.1966 -0.8417 -1.3304 + 9347TIP3 H282665 11.599 7.401 3.298 1.2882 1.5687 -0.3924 + 9348TIP3 OH282666 5.097 6.304 9.731 -0.3445 0.0953 0.0092 + 9348TIP3 H182667 5.140 6.268 9.809 -0.0078 -2.8522 -1.3715 + 9348TIP3 H282668 5.048 6.230 9.695 -1.8009 1.8018 -1.6983 + 9349TIP3 OH282669 9.132 1.157 10.872 0.2102 -0.7888 0.1814 + 9349TIP3 H182670 9.163 1.207 10.796 0.9014 -1.0602 0.2757 + 9349TIP3 H282671 9.107 1.072 10.835 -1.2861 -0.2811 -0.0318 + 9350TIP3 OH282672 10.104 2.925 8.035 -0.2954 -0.0336 0.1936 + 9350TIP3 H182673 10.162 3.001 8.027 -1.2825 0.9772 1.9435 + 9350TIP3 H282674 10.020 2.955 8.001 -0.5137 -0.5640 0.2593 + 9351TIP3 OH282675 0.754 6.832 8.028 0.1140 -0.2174 -0.3473 + 9351TIP3 H182676 0.793 6.857 7.944 -0.1938 0.6796 -0.2394 + 9351TIP3 H282677 0.828 6.800 8.080 0.2784 -0.9464 -1.0101 + 9352TIP3 OH282678 3.561 2.027 12.285 -0.1892 -0.0139 0.3063 + 9352TIP3 H182679 3.602 2.112 12.298 0.5486 0.1344 -2.3286 + 9352TIP3 H282680 3.475 2.047 12.250 0.5811 -0.2354 -1.9180 + 9353TIP3 OH282681 5.833 8.516 9.293 0.4644 0.8345 0.1442 + 9353TIP3 H182682 5.884 8.509 9.374 0.1624 -0.4622 0.2465 + 9353TIP3 H282683 5.894 8.554 9.230 0.4272 2.7626 1.1920 + 9354TIP3 OH282684 4.107 3.458 7.900 0.2302 0.1071 -0.0180 + 9354TIP3 H182685 4.021 3.489 7.929 0.2261 0.4031 -0.3375 + 9354TIP3 H282686 4.098 3.363 7.893 -0.2565 0.1968 -0.6615 + 9355TIP3 OH282687 3.733 1.234 13.581 -0.4175 0.1080 -0.6149 + 9355TIP3 H182688 3.786 1.203 13.508 0.0968 -2.3142 0.6753 + 9355TIP3 H282689 3.650 1.187 13.573 -0.1180 -0.7036 0.6725 + 9356TIP3 OH282690 10.442 4.102 10.554 -0.1521 -0.1056 -0.1760 + 9356TIP3 H182691 10.445 4.196 10.569 -3.7221 0.0966 0.0996 + 9356TIP3 H282692 10.411 4.065 10.636 1.3307 -1.5838 -0.2319 + 9357TIP3 OH282693 0.268 4.455 4.183 -0.9593 0.4864 -0.7283 + 9357TIP3 H182694 0.262 4.391 4.113 1.4389 -1.3170 0.5583 + 9357TIP3 H282695 0.232 4.410 4.260 0.9964 0.4613 0.2580 + 9358TIP3 OH282696 3.907 9.929 9.998 0.0441 0.2931 0.6618 + 9358TIP3 H182697 3.893 10.022 9.983 -0.9443 0.2984 1.5216 + 9358TIP3 H282698 3.863 9.885 9.925 1.6868 0.5091 -0.5125 + 9359TIP3 OH282699 7.286 8.289 12.850 0.4704 -0.5345 -0.3269 + 9359TIP3 H182700 7.291 8.375 12.809 -0.6054 -0.6036 -0.6271 + 9359TIP3 H282701 7.203 8.252 12.819 0.1745 -1.0477 1.0125 + 9360TIP3 OH282702 7.932 4.573 8.550 1.0102 0.2717 -0.2180 + 9360TIP3 H182703 7.953 4.516 8.475 -2.1285 -1.2854 -0.0700 + 9360TIP3 H282704 7.852 4.618 8.525 -0.1091 -0.2570 2.1359 + 9361TIP3 OH282705 3.544 2.482 11.787 -0.2244 -0.4862 -0.0919 + 9361TIP3 H182706 3.601 2.416 11.825 1.0673 -0.7190 -2.2333 + 9361TIP3 H282707 3.576 2.493 11.697 -2.9152 0.1333 -1.1003 + 9362TIP3 OH282708 3.372 0.863 11.141 0.0885 0.2309 0.0815 + 9362TIP3 H182709 3.394 0.802 11.071 -0.0237 -0.8488 0.9623 + 9362TIP3 H282710 3.296 0.824 11.185 -0.6071 1.4968 0.0721 + 9363TIP3 OH282711 4.425 10.531 8.271 0.1010 -0.1177 -0.1026 + 9363TIP3 H182712 4.518 10.549 8.254 -0.0482 2.3503 1.1585 + 9363TIP3 H282713 4.382 10.546 8.187 0.5898 1.1576 -0.1489 + 9364TIP3 OH282714 2.493 6.923 11.239 -0.0492 -0.2440 -0.1355 + 9364TIP3 H182715 2.421 6.865 11.265 -0.2413 0.3474 0.6965 + 9364TIP3 H282716 2.525 6.886 11.157 -1.7751 -0.1070 -0.9275 + 9365TIP3 OH282717 5.333 1.428 12.971 -0.1549 0.6608 0.0929 + 9365TIP3 H182718 5.418 1.472 12.979 0.5867 -0.9561 1.6157 + 9365TIP3 H282719 5.352 1.343 12.932 -1.6584 1.7271 -3.4127 + 9366TIP3 OH282720 6.991 0.420 7.150 0.2009 -0.1630 -0.9140 + 9366TIP3 H182721 6.969 0.499 7.102 -0.0307 0.0187 -0.5170 + 9366TIP3 H282722 6.989 0.447 7.242 0.1725 -0.6172 -0.7794 + 9367TIP3 OH282723 4.416 2.213 13.512 -0.8728 0.4709 -0.1288 + 9367TIP3 H182724 4.393 2.299 13.475 -1.3223 0.3794 -0.0677 + 9367TIP3 H282725 4.506 2.198 13.482 -0.5546 1.2537 0.4043 + 9368TIP3 OH282726 0.030 7.223 8.348 0.0377 0.2692 -0.0277 + 9368TIP3 H182727 0.016 7.275 8.427 0.9144 1.0357 -0.3651 + 9368TIP3 H282728 0.060 7.286 8.282 1.4767 -0.6836 -0.3399 + 9369TIP3 OH282729 5.138 5.036 12.416 0.1748 -0.3937 -0.2778 + 9369TIP3 H182730 5.109 4.999 12.333 1.3432 0.3713 -1.0718 + 9369TIP3 H282731 5.119 5.129 12.409 0.0776 -0.3557 0.4105 + 9370TIP3 OH282732 10.001 3.703 12.209 0.6034 -0.0155 -0.5542 + 9370TIP3 H182733 9.984 3.662 12.293 0.9003 0.5520 -0.2128 + 9370TIP3 H282734 10.094 3.684 12.192 0.9155 1.0295 -0.0955 + 9371TIP3 OH282735 8.778 4.108 14.333 -0.3157 -0.0361 0.0199 + 9371TIP3 H182736 8.746 4.199 14.331 0.0800 0.1007 -0.8079 + 9371TIP3 H282737 8.730 4.065 14.263 -1.8492 -0.9647 1.5807 + 9372TIP3 OH282738 9.768 0.835 13.501 -0.4022 -0.1334 -0.2970 + 9372TIP3 H182739 9.827 0.885 13.556 -1.3706 1.0493 -0.2751 + 9372TIP3 H282740 9.740 0.761 13.555 1.8225 -1.3467 -0.6729 + 9373TIP3 OH282741 7.221 4.831 13.639 0.2399 -0.3114 0.0110 + 9373TIP3 H182742 7.131 4.842 13.671 -0.0822 0.4094 -1.0754 + 9373TIP3 H282743 7.246 4.743 13.667 -0.5526 -0.2610 0.9191 + 9374TIP3 OH282744 2.546 10.042 11.226 0.4941 -0.3554 0.2699 + 9374TIP3 H182745 2.572 10.064 11.137 -0.0245 -0.2780 0.1356 + 9374TIP3 H282746 2.462 10.085 11.238 1.5033 1.4055 1.5308 + 9375TIP3 OH282747 6.864 8.884 8.343 -0.5415 -0.2797 0.1448 + 9375TIP3 H182748 6.825 8.951 8.285 1.0594 0.1099 -0.5426 + 9375TIP3 H282749 6.868 8.926 8.429 -4.6296 -1.4818 1.1623 + 9376TIP3 OH282750 6.913 5.313 9.750 -0.4665 0.6609 -0.1683 + 9376TIP3 H182751 7.001 5.274 9.746 -0.9335 -0.3822 -0.8579 + 9376TIP3 H282752 6.929 5.406 9.763 0.7485 0.4976 -0.3020 + 9377TIP3 OH282753 9.542 8.276 8.313 -0.1737 0.1452 0.1390 + 9377TIP3 H182754 9.515 8.211 8.249 -1.1894 0.7597 -0.0659 + 9377TIP3 H282755 9.602 8.229 8.371 -1.2912 -1.1188 0.3140 + 9378TIP3 OH282756 0.019 7.222 9.766 0.4613 -0.7426 0.2800 + 9378TIP3 H182757 0.024 7.147 9.825 0.0466 -1.2184 -0.2738 + 9378TIP3 H282758 0.100 7.218 9.715 0.5894 -0.6228 0.4735 + 9379TIP3 OH282759 11.455 2.170 13.785 -0.4502 -0.5703 0.6761 + 9379TIP3 H182760 11.455 2.243 13.723 0.5811 0.6394 2.0193 + 9379TIP3 H282761 11.477 2.093 13.732 3.6769 0.8812 -0.1170 + 9380TIP3 OH282762 5.229 5.349 12.250 0.3287 0.6879 0.0385 + 9380TIP3 H182763 5.280 5.380 12.325 0.5496 0.3175 0.0487 + 9380TIP3 H282764 5.145 5.323 12.287 0.4018 0.5992 0.1462 + 9381TIP3 OH282765 10.416 5.280 9.372 -0.5095 -0.0551 0.9408 + 9381TIP3 H182766 10.489 5.234 9.330 -1.1025 -1.0148 0.9248 + 9381TIP3 H282767 10.443 5.372 9.374 0.2361 -0.2363 -0.0474 + 9382TIP3 OH282768 7.780 2.051 12.956 -0.4147 -0.0406 -0.0692 + 9382TIP3 H182769 7.764 2.111 13.030 -0.9667 -0.2132 -0.0435 + 9382TIP3 H282770 7.872 2.027 12.965 -0.7799 -1.0719 1.3260 + 9383TIP3 OH282771 3.747 3.673 8.680 0.2138 -0.9746 -0.0639 + 9383TIP3 H182772 3.717 3.745 8.735 0.1014 0.5369 -1.9864 + 9383TIP3 H282773 3.739 3.595 8.735 0.6609 0.4967 2.2052 + 9384TIP3 OH282774 7.606 3.129 7.916 0.8403 0.5645 0.3841 + 9384TIP3 H182775 7.660 3.059 7.880 1.7966 0.7653 1.3789 + 9384TIP3 H282776 7.668 3.188 7.958 -0.1661 0.6831 1.7581 + 9385TIP3 OH282777 1.573 8.854 13.232 0.5899 -0.2178 0.1071 + 9385TIP3 H182778 1.513 8.780 13.229 0.1763 0.1316 -0.4422 + 9385TIP3 H282779 1.525 8.926 13.191 1.2903 0.1361 -0.1141 + 9386TIP3 OH282780 8.495 6.354 11.857 0.7266 -0.3068 0.6796 + 9386TIP3 H182781 8.513 6.271 11.814 0.4040 -0.4002 0.7202 + 9386TIP3 H282782 8.474 6.330 11.947 -0.1926 -0.2595 0.4834 + 9387TIP3 OH282783 9.328 9.116 10.178 -0.3613 -0.3248 -0.5097 + 9387TIP3 H182784 9.397 9.158 10.229 -0.7538 -0.5883 0.2479 + 9387TIP3 H282785 9.247 9.138 10.224 -0.9978 1.4210 -2.3178 + 9388TIP3 OH282786 4.856 2.376 11.034 0.4802 -0.5180 -0.2669 + 9388TIP3 H182787 4.945 2.340 11.043 0.2835 -0.7320 0.9851 + 9388TIP3 H282788 4.868 2.471 11.041 0.7007 -0.4953 -0.9205 + 9389TIP3 OH282789 4.358 6.992 13.929 0.2961 -0.0725 -0.3991 + 9389TIP3 H182790 4.376 7.037 14.012 -0.2436 0.6221 -0.6407 + 9389TIP3 H282791 4.408 6.911 13.933 -0.1799 -0.3253 0.8576 + 9390TIP3 OH282792 6.744 7.244 14.812 -0.4290 0.6533 -0.1610 + 9390TIP3 H182793 6.730 7.150 14.823 0.9892 0.4890 0.5331 + 9390TIP3 H282794 6.811 7.266 14.877 -0.5859 2.1034 -0.4558 + 9391TIP3 OH282795 1.266 1.131 9.618 -0.0279 0.4770 -0.6218 + 9391TIP3 H182796 1.204 1.164 9.683 -0.5237 0.3724 -1.0359 + 9391TIP3 H282797 1.324 1.205 9.600 0.9785 0.1061 0.9464 + 9392TIP3 OH282798 3.404 6.514 10.505 0.0856 0.1430 0.3108 + 9392TIP3 H182799 3.422 6.475 10.591 -0.0216 -0.8829 -0.1147 + 9392TIP3 H282800 3.308 6.516 10.499 0.0625 -1.9518 -0.7013 + 9393TIP3 OH282801 7.399 8.323 13.804 -0.2610 0.2840 -0.0041 + 9393TIP3 H182802 7.429 8.266 13.875 -1.2729 -0.4365 -0.1239 + 9393TIP3 H282803 7.478 8.366 13.772 0.5344 -1.0476 0.1001 + 9394TIP3 OH282804 3.516 4.164 9.622 -0.2796 -0.2553 0.7370 + 9394TIP3 H182805 3.471 4.244 9.653 0.7270 1.2023 -1.3247 + 9394TIP3 H282806 3.609 4.186 9.625 -0.0082 -1.1667 -0.3405 + 9395TIP3 OH282807 2.155 4.540 10.721 -0.3429 0.2024 0.0421 + 9395TIP3 H182808 2.105 4.505 10.646 0.4301 1.6008 -1.1758 + 9395TIP3 H282809 2.110 4.504 10.798 -1.6649 -0.6352 -1.0619 + 9396TIP3 OH282810 4.311 1.627 10.618 -0.0206 0.1848 -0.7076 + 9396TIP3 H182811 4.298 1.553 10.558 1.1794 0.1201 -0.9238 + 9396TIP3 H282812 4.277 1.596 10.702 0.1580 -0.4950 -0.8737 + 9397TIP3 OH282813 11.019 11.296 12.153 -0.3822 -0.7192 0.4283 + 9397TIP3 H182814 11.098 11.325 12.200 -0.9408 2.4720 -0.3402 + 9397TIP3 H282815 11.045 11.297 12.061 -0.9572 -0.9025 0.2594 + 9398TIP3 OH282816 0.655 3.296 13.932 0.3481 0.2316 0.1772 + 9398TIP3 H182817 0.620 3.241 14.002 0.2976 -1.2514 -0.9731 + 9398TIP3 H282818 0.749 3.282 13.935 0.3943 0.5625 0.2771 + 9399TIP3 OH282819 6.951 6.430 9.031 -0.2767 -0.1953 -0.1829 + 9399TIP3 H182820 7.001 6.504 8.995 -0.5813 0.2408 0.2689 + 9399TIP3 H282821 7.018 6.371 9.066 -0.0742 0.8024 1.2303 + 9400TIP3 OH282822 1.693 9.162 10.269 0.5984 0.6593 0.6821 + 9400TIP3 H182823 1.787 9.154 10.287 0.5875 -1.7944 -0.0468 + 9400TIP3 H282824 1.676 9.097 10.201 -1.7853 0.4688 1.3754 + 9401TIP3 OH282825 2.926 4.661 9.045 -0.5760 0.3717 -0.1466 + 9401TIP3 H182826 2.858 4.728 9.054 1.0905 2.2189 -0.3031 + 9401TIP3 H282827 2.952 4.667 8.953 1.2601 1.3345 0.3765 + 9402TIP3 OH282828 8.251 7.430 10.562 0.2427 -0.4366 -0.0763 + 9402TIP3 H182829 8.170 7.482 10.562 1.1328 0.9873 -0.0513 + 9402TIP3 H282830 8.236 7.362 10.496 0.0726 1.5348 -2.1779 + 9403TIP3 OH282831 11.499 9.570 13.589 0.1003 0.5479 0.0292 + 9403TIP3 H182832 11.573 9.623 13.562 -1.6500 2.1507 -1.9746 + 9403TIP3 H282833 11.502 9.493 13.532 -0.2076 1.0151 -0.6313 + 9404TIP3 OH282834 5.440 8.577 12.875 0.3823 -0.3867 0.0250 + 9404TIP3 H182835 5.401 8.653 12.831 -0.4661 -1.0181 -0.3301 + 9404TIP3 H282836 5.529 8.605 12.896 -0.3445 1.2295 1.1827 + 9405TIP3 OH282837 0.460 6.900 15.123 0.1307 0.1712 -0.1006 + 9405TIP3 H182838 0.491 6.823 15.075 -0.1395 -0.1565 0.2424 + 9405TIP3 H282839 0.539 6.941 15.157 0.3171 0.3415 -0.7240 + 9406TIP3 OH282840 0.203 1.316 8.865 0.2888 0.4065 -0.1726 + 9406TIP3 H182841 0.128 1.283 8.914 -0.2632 2.0004 0.1409 + 9406TIP3 H282842 0.279 1.278 8.908 -0.3192 -1.8978 -0.9962 + 9407TIP3 OH282843 10.388 7.212 8.750 -0.0056 0.3330 0.1859 + 9407TIP3 H182844 10.342 7.287 8.787 0.8462 0.8994 0.1333 + 9407TIP3 H282845 10.320 7.158 8.711 -0.6147 1.1733 0.0616 + 9408TIP3 OH282846 7.970 1.218 7.655 0.6128 -0.1863 -0.4972 + 9408TIP3 H182847 8.030 1.284 7.691 -0.2498 -0.0532 0.7717 + 9408TIP3 H282848 8.023 1.139 7.647 0.6976 -0.4181 1.7745 + 9409TIP3 OH282849 6.317 0.047 13.696 -0.1730 -0.3720 0.2998 + 9409TIP3 H182850 6.251 -0.014 13.663 -0.0185 -0.9414 1.0026 + 9409TIP3 H282851 6.346 0.007 13.779 -0.1991 0.7460 0.8618 + 9410TIP3 OH282852 5.350 1.610 10.231 -0.3914 -0.0908 0.4586 + 9410TIP3 H182853 5.328 1.690 10.280 0.5784 1.0598 -0.8865 + 9410TIP3 H282854 5.350 1.638 10.139 1.5275 -1.2417 0.0473 + 9411TIP3 OH282855 8.052 3.083 12.367 0.1222 0.1330 -0.4571 + 9411TIP3 H182856 8.068 2.991 12.347 -0.7394 0.1569 -1.3279 + 9411TIP3 H282857 8.133 3.128 12.343 0.4681 -0.3701 -0.2258 + 9412TIP3 OH282858 2.988 5.536 9.718 -0.1810 -0.4761 -0.5902 + 9412TIP3 H182859 2.897 5.523 9.693 -0.4366 -0.5523 0.3535 + 9412TIP3 H282860 2.998 5.488 9.800 0.7990 -0.7459 -0.8503 + 9413TIP3 OH282861 0.211 1.576 8.760 0.0104 -0.1343 -0.2028 + 9413TIP3 H182862 0.212 1.491 8.804 -0.1477 -0.1352 -0.2030 + 9413TIP3 H282863 0.130 1.577 8.710 -0.6816 0.5697 0.8980 + 9414TIP3 OH282864 1.879 2.158 8.828 0.1917 0.3615 0.3441 + 9414TIP3 H182865 1.895 2.247 8.795 1.0954 0.2450 0.4416 + 9414TIP3 H282866 1.950 2.142 8.890 -0.3243 -0.1979 0.8047 + 9415TIP3 OH282867 5.577 3.716 14.608 0.5275 0.2374 -0.7527 + 9415TIP3 H182868 5.550 3.625 14.597 0.0174 0.2147 0.5298 + 9415TIP3 H282869 5.553 3.758 14.525 -0.1730 -0.5730 -0.9751 + 9416TIP3 OH282870 3.985 10.527 14.351 0.2709 -0.4807 0.1785 + 9416TIP3 H182871 4.031 10.443 14.343 -1.5336 -1.5682 0.5752 + 9416TIP3 H282872 3.974 10.539 14.445 -1.1072 -0.7842 0.0822 + 9417TIP3 OH282873 10.855 7.687 11.915 0.6529 0.4281 0.1986 + 9417TIP3 H182874 10.929 7.724 11.868 0.5649 -0.1486 -0.4185 + 9417TIP3 H282875 10.889 7.666 12.002 0.9404 1.0910 0.2470 + 9418TIP3 OH282876 1.387 9.244 7.604 -0.4470 -0.2664 0.1709 + 9418TIP3 H182877 1.344 9.296 7.672 -0.7251 0.6284 -0.6669 + 9418TIP3 H282878 1.324 9.176 7.582 -1.0618 0.4513 -0.3567 + 9419TIP3 OH282879 2.387 0.859 9.984 -0.4279 0.0787 0.6224 + 9419TIP3 H182880 2.348 0.855 9.897 0.0160 -1.2804 0.4673 + 9419TIP3 H282881 2.471 0.905 9.971 -0.0286 -0.7509 0.1872 + 9420TIP3 OH282882 9.205 9.457 10.154 -0.0208 -0.2125 0.0535 + 9420TIP3 H182883 9.278 9.481 10.096 1.3978 0.3139 1.9373 + 9420TIP3 H282884 9.239 9.472 10.242 -1.5309 -2.4886 1.1194 + 9421TIP3 OH282885 2.986 10.072 14.613 0.2328 0.0260 0.0151 + 9421TIP3 H182886 2.991 10.076 14.708 0.5458 0.6747 -0.0235 + 9421TIP3 H282887 3.001 10.162 14.584 0.0283 -0.1436 -0.6453 + 9422TIP3 OH282888 0.680 9.363 12.906 -0.3927 -0.2883 -0.1463 + 9422TIP3 H182889 0.770 9.396 12.905 -0.5106 0.0320 -1.3076 + 9422TIP3 H282890 0.683 9.287 12.964 0.4909 0.0668 0.3035 + 9423TIP3 OH282891 2.843 6.392 10.194 0.4649 -0.4802 -0.3918 + 9423TIP3 H182892 2.932 6.424 10.181 1.0074 -1.3488 0.9080 + 9423TIP3 H282893 2.850 6.296 10.190 -0.5489 -0.5502 -1.0322 + 9424TIP3 OH282894 3.177 5.976 12.155 -0.6219 -0.2656 -0.0905 + 9424TIP3 H182895 3.172 5.933 12.070 1.1477 -0.2064 -0.2587 + 9424TIP3 H282896 3.226 6.057 12.138 -1.8078 0.6570 0.6684 + 9425TIP3 OH282897 7.422 8.985 8.999 -0.3516 -0.1229 0.0590 + 9425TIP3 H182898 7.489 9.051 8.984 0.1222 -0.4708 0.6159 + 9425TIP3 H282899 7.457 8.930 9.069 -1.0528 -0.5334 0.1000 + 9426TIP3 OH282900 2.817 2.733 9.015 -0.2339 0.3377 0.2434 + 9426TIP3 H182901 2.855 2.722 9.102 -0.6116 -1.6798 0.2201 + 9426TIP3 H282902 2.804 2.827 9.005 0.6187 0.6782 2.0115 + 9427TIP3 OH282903 0.512 10.646 7.946 0.3729 0.1479 0.5308 + 9427TIP3 H182904 0.495 10.585 7.873 -0.9364 0.1009 0.8548 + 9427TIP3 H282905 0.462 10.610 8.019 -0.3383 1.5525 0.7598 + 9428TIP3 OH282906 1.982 9.105 8.098 0.0648 0.4808 0.5049 + 9428TIP3 H182907 2.062 9.089 8.047 -0.0703 -0.3236 0.5381 + 9428TIP3 H282908 1.924 9.032 8.075 -0.1293 0.2943 1.5431 + 9429TIP3 OH282909 2.752 6.338 8.712 0.1319 0.2037 0.4530 + 9429TIP3 H182910 2.785 6.355 8.624 -0.4891 -0.6303 0.0472 + 9429TIP3 H282911 2.823 6.292 8.756 0.0091 -0.4231 0.0034 + 9430TIP3 OH282912 9.147 10.148 11.595 0.6590 -0.2366 -0.4838 + 9430TIP3 H182913 9.207 10.117 11.663 1.1761 -1.2505 -1.3651 + 9430TIP3 H282914 9.068 10.095 11.607 -0.8526 2.3028 1.8087 + 9431TIP3 OH282915 9.828 10.008 8.085 -0.0151 -0.1297 -0.1989 + 9431TIP3 H182916 9.757 10.045 8.032 0.3248 -0.2915 -0.7790 + 9431TIP3 H282917 9.856 10.080 8.141 -0.4332 0.0241 -0.1825 + 9432TIP3 OH282918 6.796 9.267 8.134 -0.2227 0.1386 -0.0271 + 9432TIP3 H182919 6.792 9.237 8.225 0.1822 -2.1427 -0.6975 + 9432TIP3 H282920 6.877 9.229 8.099 -0.5448 0.6768 -1.4378 + 9433TIP3 OH282921 11.178 1.615 8.962 -0.3731 0.1004 0.0591 + 9433TIP3 H182922 11.266 1.653 8.967 -0.1670 -0.5240 1.8581 + 9433TIP3 H282923 11.180 1.540 9.021 -2.2906 0.4318 0.6289 + 9434TIP3 OH282924 1.795 7.932 8.776 0.5282 -0.3841 0.2334 + 9434TIP3 H182925 1.803 7.908 8.868 1.5032 0.3622 0.3612 + 9434TIP3 H282926 1.701 7.932 8.759 0.2924 0.1931 1.4261 + 9435TIP3 OH282927 11.131 6.567 8.177 -0.2571 -0.2565 -0.0384 + 9435TIP3 H182928 11.153 6.660 8.186 -0.7419 -0.2201 0.8689 + 9435TIP3 H282929 11.150 6.547 8.085 -0.0666 0.7147 -0.2263 + 9436TIP3 OH282930 4.449 10.243 8.184 -0.7519 0.6863 0.1362 + 9436TIP3 H182931 4.441 10.325 8.234 -0.5556 1.9421 -1.7803 + 9436TIP3 H282932 4.543 10.233 8.168 -0.8177 0.3620 -0.0532 + 9437TIP3 OH282933 6.890 4.252 8.604 0.0508 0.3438 0.0608 + 9437TIP3 H182934 6.870 4.335 8.559 3.8280 1.8931 0.8832 + 9437TIP3 H282935 6.920 4.194 8.534 -0.5114 0.3806 -0.2220 + 9438TIP3 OH282936 1.928 6.867 11.665 0.0465 0.1522 -0.3756 + 9438TIP3 H182937 1.969 6.897 11.584 0.6083 -1.8503 -0.8664 + 9438TIP3 H282938 1.942 6.940 11.726 1.8253 0.6878 -1.3413 + 9439TIP3 OH282939 6.649 7.312 12.678 0.0840 0.1321 -0.2222 + 9439TIP3 H182940 6.660 7.367 12.756 0.6095 0.2563 -0.3792 + 9439TIP3 H282941 6.724 7.252 12.681 -0.2665 -0.3177 -0.2676 + 9440TIP3 OH282942 9.514 7.265 11.075 -1.1374 -0.0768 -0.1284 + 9440TIP3 H182943 9.575 7.259 11.002 0.2495 -0.7891 1.0550 + 9440TIP3 H282944 9.491 7.174 11.095 -2.0156 0.1446 -0.0806 + 9441TIP3 OH282945 1.012 10.056 9.907 0.0619 -0.6076 0.2187 + 9441TIP3 H182946 0.956 10.047 9.830 -1.5899 -0.9671 1.4001 + 9441TIP3 H282947 1.085 10.110 9.878 -0.6200 -0.5731 -1.5364 + 9442TIP3 OH282948 0.631 6.171 14.671 -0.4286 -0.7139 0.4413 + 9442TIP3 H182949 0.602 6.092 14.716 -2.3861 -1.0867 -1.2993 + 9442TIP3 H282950 0.556 6.230 14.675 0.7309 0.7806 1.0377 + 9443TIP3 OH282951 0.591 10.372 11.404 0.5212 -0.0093 0.4848 + 9443TIP3 H182952 0.651 10.403 11.471 0.7654 0.0535 0.2364 + 9443TIP3 H282953 0.504 10.385 11.443 0.6804 -0.5906 1.0518 + 9444TIP3 OH282954 4.069 1.505 8.608 -0.7831 0.4332 0.3409 + 9444TIP3 H182955 3.974 1.504 8.606 -0.8372 2.1453 -2.2025 + 9444TIP3 H282956 4.091 1.594 8.638 -0.0701 0.9794 -1.6592 + 9445TIP3 OH282957 9.868 7.195 11.614 -0.0034 0.1781 -0.3505 + 9445TIP3 H182958 9.959 7.173 11.635 0.0842 1.1799 0.3816 + 9445TIP3 H282959 9.875 7.260 11.544 -0.2159 -0.8179 -1.3304 + 9446TIP3 OH282960 10.812 10.073 11.245 -0.2754 0.1420 0.2334 + 9446TIP3 H182961 10.717 10.081 11.260 -0.5428 -2.1295 0.0933 + 9446TIP3 H282962 10.850 10.143 11.297 -1.9446 -0.0256 1.7973 + 9447TIP3 OH282963 3.747 8.830 13.540 -0.0197 0.0131 0.2635 + 9447TIP3 H182964 3.810 8.783 13.485 0.9420 0.4995 0.9124 + 9447TIP3 H282965 3.771 8.922 13.529 -0.7356 0.2192 0.3923 + 9448TIP3 OH282966 11.557 0.767 14.136 0.0147 0.0879 0.2238 + 9448TIP3 H182967 11.530 0.767 14.044 -1.1220 0.3708 0.5415 + 9448TIP3 H282968 11.519 0.687 14.172 1.7667 -0.8459 0.1096 + 9449TIP3 OH282969 3.600 2.149 7.657 -0.3746 0.4412 -0.4629 + 9449TIP3 H182970 3.508 2.172 7.670 -0.4902 0.3373 -1.0713 + 9449TIP3 H282971 3.646 2.233 7.662 -0.1611 0.2520 2.4371 + 9450TIP3 OH282972 4.379 4.088 10.447 0.6575 0.2364 0.3365 + 9450TIP3 H182973 4.400 4.114 10.537 1.9535 -1.8153 0.6905 + 9450TIP3 H282974 4.407 4.162 10.394 0.8992 1.0329 1.5240 + 9451TIP3 OH282975 10.838 3.853 10.645 -0.8792 -0.3723 0.7577 + 9451TIP3 H182976 10.838 3.761 10.619 0.5505 -0.1189 -0.2703 + 9451TIP3 H282977 10.824 3.901 10.564 1.1005 0.3667 0.7837 + 9452TIP3 OH282978 10.619 3.100 10.964 0.0064 -0.0329 -0.2464 + 9452TIP3 H182979 10.658 3.177 11.006 1.3076 -0.1671 -1.1679 + 9452TIP3 H282980 10.666 3.026 11.002 -1.9509 -0.5119 1.4235 + 9453TIP3 OH282981 5.528 7.663 14.243 -0.3544 0.1142 -0.3055 + 9453TIP3 H182982 5.550 7.675 14.150 -0.1043 0.1397 -0.2432 + 9453TIP3 H282983 5.606 7.623 14.281 -0.8858 -1.0190 -0.3537 + 9454TIP3 OH282984 4.962 8.226 12.708 -0.2331 -0.0035 -0.0874 + 9454TIP3 H182985 4.938 8.316 12.732 -0.1767 0.0444 -0.2109 + 9454TIP3 H282986 4.919 8.211 12.624 1.0759 0.4777 -0.8650 + 9455TIP3 OH282987 4.839 2.146 8.359 1.2259 -0.0473 0.3786 + 9455TIP3 H182988 4.752 2.163 8.321 2.1526 0.0180 -1.9146 + 9455TIP3 H282989 4.844 2.051 8.366 1.1270 -0.0817 0.0277 + 9456TIP3 OH282990 8.742 8.321 10.991 0.8338 0.0902 -0.1145 + 9456TIP3 H182991 8.836 8.325 11.007 0.8626 1.8253 -0.5558 + 9456TIP3 H282992 8.704 8.386 11.050 0.1184 0.7981 -1.3096 + 9457TIP3 OH282993 8.334 10.474 14.466 -0.7250 -0.7606 -0.4432 + 9457TIP3 H182994 8.259 10.476 14.526 -0.6801 -0.6518 -0.3895 + 9457TIP3 H282995 8.410 10.486 14.523 -0.6151 -1.5233 -0.4198 + 9458TIP3 OH282996 0.972 7.882 11.612 -0.1689 -0.1040 0.7511 + 9458TIP3 H182997 0.898 7.937 11.586 -0.2272 0.2769 1.6964 + 9458TIP3 H282998 0.973 7.886 11.707 1.4693 0.4530 0.7525 + 9459TIP3 OH282999 10.415 3.496 8.809 -0.2777 0.5059 0.4979 + 9459TIP3 H183000 10.476 3.426 8.788 -1.8813 -1.0310 0.6808 + 9459TIP3 H283001 10.458 3.547 8.878 1.5221 0.5850 -0.6520 + 9460TIP3 OH283002 9.921 6.895 9.528 -0.2781 0.5638 0.4072 + 9460TIP3 H183003 9.895 6.815 9.574 1.3689 -1.1432 -1.4356 + 9460TIP3 H283004 9.916 6.872 9.435 0.9276 2.3778 -0.1668 + 9461TIP3 OH283005 9.262 8.239 12.738 -0.0097 -0.3207 -0.3471 + 9461TIP3 H183006 9.280 8.323 12.781 -0.0442 0.4257 -1.7372 + 9461TIP3 H283007 9.313 8.242 12.658 -2.1681 -0.3889 -1.8202 + 9462TIP3 OH283008 4.882 9.993 13.623 -0.5179 -0.2673 0.0859 + 9462TIP3 H183009 4.934 10.057 13.671 0.5691 -1.1693 0.1577 + 9462TIP3 H283010 4.861 10.036 13.540 0.6987 -0.0305 -0.1095 + 9463TIP3 OH283011 4.003 9.166 10.369 -0.3402 0.3256 0.1934 + 9463TIP3 H183012 3.917 9.139 10.337 0.6639 -0.9549 -1.5658 + 9463TIP3 H283013 4.002 9.143 10.462 -1.4186 -0.9130 -0.1005 + 9464TIP3 OH283014 8.711 5.827 11.101 -0.6723 0.3463 -0.1123 + 9464TIP3 H183015 8.796 5.850 11.062 -0.1084 0.4376 1.1448 + 9464TIP3 H283016 8.654 5.901 11.079 -0.4179 0.3173 -0.9012 + 9465TIP3 OH283017 9.819 8.373 9.835 0.2460 -0.1870 -0.3309 + 9465TIP3 H183018 9.913 8.358 9.831 0.4309 0.9530 -0.4164 + 9465TIP3 H283019 9.807 8.464 9.807 -0.7550 0.1085 0.9411 + 9466TIP3 OH283020 6.918 1.358 11.467 -0.7505 0.1968 -0.5131 + 9466TIP3 H183021 7.001 1.343 11.512 -1.0093 2.2402 0.8090 + 9466TIP3 H283022 6.931 1.440 11.419 -1.5010 -0.3181 -1.6355 + 9467TIP3 OH283023 5.079 4.071 10.392 -0.2346 0.1444 0.5151 + 9467TIP3 H183024 5.119 4.012 10.328 -1.1681 0.2958 -0.2173 + 9467TIP3 H283025 5.072 4.018 10.471 0.4699 -0.1997 0.3598 + 9468TIP3 OH283026 6.031 4.856 15.438 0.2007 -0.6416 0.1617 + 9468TIP3 H183027 6.086 4.784 15.408 0.5386 -0.0633 -0.6148 + 9468TIP3 H283028 6.057 4.869 15.529 0.1398 -1.4899 0.3114 + 9469TIP3 OH283029 2.766 2.623 9.694 -0.1048 0.9487 -0.7119 + 9469TIP3 H183030 2.760 2.677 9.615 -1.1341 -0.5185 -1.6890 + 9469TIP3 H283031 2.687 2.569 9.692 1.2065 -1.1200 -0.1925 + 9470TIP3 OH283032 1.204 4.271 14.817 0.2872 0.2434 -0.1227 + 9470TIP3 H183033 1.238 4.361 14.818 -0.8642 0.7076 -0.2389 + 9470TIP3 H283034 1.254 4.227 14.748 0.1442 1.1064 -0.7942 + 9471TIP3 OH283035 5.185 4.617 11.169 -0.2882 -0.1819 -0.1574 + 9471TIP3 H183036 5.257 4.680 11.163 0.5915 -1.0754 0.5814 + 9471TIP3 H283037 5.157 4.605 11.078 -1.5204 2.3770 -0.2139 + 9472TIP3 OH283038 1.536 1.692 10.041 -0.5395 0.2699 0.3766 + 9472TIP3 H183039 1.570 1.662 10.125 -0.4248 -0.1855 0.1724 + 9472TIP3 H283040 1.498 1.778 10.059 1.1886 1.0445 0.5098 + 9473TIP3 OH283041 8.629 3.328 12.022 0.4519 0.1497 -0.2260 + 9473TIP3 H183042 8.589 3.355 11.940 1.8480 0.1657 -0.9255 + 9473TIP3 H283043 8.718 3.362 12.018 0.6611 -0.1624 1.1382 + 9474TIP3 OH283044 0.537 11.173 7.211 -0.0860 0.0203 -0.0121 + 9474TIP3 H183045 0.484 11.252 7.199 1.8795 1.7022 1.6944 + 9474TIP3 H283046 0.627 11.205 7.210 0.8605 -2.4582 -0.7965 + 9475TIP3 OH283047 2.235 2.107 11.267 0.4262 -0.1153 -0.7814 + 9475TIP3 H183048 2.140 2.112 11.278 0.3737 3.8197 -1.4268 + 9475TIP3 H283049 2.268 2.083 11.353 -1.0922 1.6959 0.3775 + 9476TIP3 OH283050 4.656 9.986 9.745 0.2784 -0.6286 0.3446 + 9476TIP3 H183051 4.702 9.910 9.780 0.4983 -1.0484 -0.8006 + 9476TIP3 H283052 4.691 10.060 9.795 2.2778 -0.9143 -0.5183 + 9477TIP3 OH283053 8.198 4.558 13.199 0.6828 0.2893 0.8154 + 9477TIP3 H183054 8.223 4.466 13.192 0.8360 0.4460 -1.5270 + 9477TIP3 H283055 8.110 4.555 13.236 1.5428 -0.6095 3.0015 + 9478TIP3 OH283056 2.921 7.269 11.990 0.0260 -0.7318 0.3275 + 9478TIP3 H183057 2.911 7.174 12.000 -1.6116 -0.6276 -0.0436 + 9478TIP3 H283058 2.919 7.302 12.079 -0.2528 -0.9710 0.4115 + 9479TIP3 OH283059 8.687 1.448 11.028 0.4582 0.0357 0.1617 + 9479TIP3 H183060 8.718 1.499 11.103 2.1701 0.4445 -0.7613 + 9479TIP3 H283061 8.619 1.503 10.988 1.3179 0.9988 -0.0243 + 9480TIP3 OH283062 11.324 11.300 14.865 -0.4298 -0.6215 0.4120 + 9480TIP3 H183063 11.392 11.342 14.917 -0.7401 -0.9398 1.0887 + 9480TIP3 H283064 11.357 11.303 14.776 -0.4415 1.0803 0.4259 + 9481TIP3 OH283065 6.784 5.967 9.080 0.2638 0.3489 0.0246 + 9481TIP3 H183066 6.693 5.966 9.109 -0.2821 1.0715 -1.5601 + 9481TIP3 H283067 6.780 5.952 8.986 1.9256 -1.3821 0.1645 + 9482TIP3 OH283068 6.937 9.406 12.548 0.2191 -0.2547 0.1208 + 9482TIP3 H183069 7.008 9.451 12.502 0.3436 0.5368 1.0547 + 9482TIP3 H283070 6.913 9.466 12.619 -1.2949 -0.5623 -0.0949 + 9483TIP3 OH283071 1.841 4.988 9.391 0.0504 -0.5636 0.2994 + 9483TIP3 H183072 1.792 5.061 9.353 -0.4602 -2.3337 -2.7914 + 9483TIP3 H283073 1.897 4.957 9.319 1.4782 -2.1961 2.0059 + 9484TIP3 OH283074 0.090 10.278 11.243 -0.3265 0.2789 -0.4292 + 9484TIP3 H183075 0.062 10.265 11.152 0.7917 -1.7815 -0.5575 + 9484TIP3 H283076 0.158 10.345 11.237 1.1383 -1.2178 -1.4696 + 9485TIP3 OH283077 7.776 8.556 8.401 -0.4130 -0.1285 0.5571 + 9485TIP3 H183078 7.682 8.546 8.416 -0.5537 -0.9876 -0.7116 + 9485TIP3 H283079 7.815 8.479 8.444 -0.5155 -0.9179 -0.7233 + 9486TIP3 OH283080 2.971 7.576 7.765 -0.2794 0.2229 0.0825 + 9486TIP3 H183081 2.969 7.482 7.747 0.7563 0.0769 0.6377 + 9486TIP3 H283082 2.957 7.617 7.680 0.5582 -0.4401 -0.3892 + 9487TIP3 OH283083 6.026 10.258 13.646 -0.1250 -0.6072 -0.0674 + 9487TIP3 H183084 6.022 10.182 13.589 -0.5078 -1.4406 1.0232 + 9487TIP3 H283085 6.115 10.291 13.636 -0.6581 0.2999 -2.3753 + 9488TIP3 OH283086 1.520 7.679 9.965 0.2688 0.9149 0.2439 + 9488TIP3 H183087 1.570 7.599 9.982 -0.0334 0.6980 0.1228 + 9488TIP3 H283088 1.429 7.655 9.984 0.0554 0.9646 -0.6594 + 9489TIP3 OH283089 2.739 9.001 13.510 -0.1433 -0.3399 -0.1833 + 9489TIP3 H183090 2.687 8.993 13.430 -0.1900 -1.9566 -0.0202 + 9489TIP3 H283091 2.695 8.945 13.573 -1.5505 2.7540 1.8368 + 9490TIP3 OH283092 3.613 6.105 12.742 -0.2104 0.7759 -0.0827 + 9490TIP3 H183093 3.669 6.028 12.756 -1.0661 0.1912 0.1954 + 9490TIP3 H283094 3.636 6.164 12.813 0.5540 0.8438 -0.3759 + 9491TIP3 OH283095 8.235 5.257 15.102 -0.3701 -0.2482 -0.0705 + 9491TIP3 H183096 8.322 5.278 15.136 0.0962 -0.2544 -1.2105 + 9491TIP3 H283097 8.246 5.257 15.007 -1.7525 0.3461 -0.2553 + 9492TIP3 OH283098 1.717 3.765 13.059 -0.3387 0.1561 0.0550 + 9492TIP3 H183099 1.702 3.737 12.969 -0.7537 -1.8695 0.6998 + 9492TIP3 H283100 1.806 3.801 13.059 -0.4476 0.4835 -1.1964 + 9493TIP3 OH283101 0.099 11.026 9.801 -0.2128 -0.4353 -0.4369 + 9493TIP3 H183102 0.110 11.001 9.893 0.7905 0.5293 -0.2733 + 9493TIP3 H283103 0.069 10.945 9.758 0.1965 -1.1451 0.5640 + 9494TIP3 OH283104 6.614 0.529 11.636 -0.6165 -0.0211 -0.0418 + 9494TIP3 H183105 6.562 0.563 11.563 -0.2049 0.7279 -0.0030 + 9494TIP3 H283106 6.633 0.439 11.613 1.6788 0.8862 -2.1215 + 9495TIP3 OH283107 3.459 0.220 13.952 0.2471 -0.2588 -0.0583 + 9495TIP3 H183108 3.486 0.311 13.964 0.9502 -0.2487 -1.4987 + 9495TIP3 H283109 3.454 0.184 14.041 -1.9847 1.6933 0.6928 + 9496TIP3 OH283110 3.668 10.774 10.383 0.7119 0.4263 0.2641 + 9496TIP3 H183111 3.716 10.696 10.412 2.6126 1.9301 1.3946 + 9496TIP3 H283112 3.592 10.739 10.336 3.2036 -2.1352 -2.2545 + 9497TIP3 OH283113 6.399 2.420 9.913 -0.1088 -0.3221 0.1655 + 9497TIP3 H183114 6.485 2.380 9.903 0.6406 0.9417 1.1917 + 9497TIP3 H283115 6.384 2.468 9.831 0.2031 -0.4795 0.0173 + 9498TIP3 OH283116 7.642 8.774 10.255 0.0719 -0.1795 0.8557 + 9498TIP3 H183117 7.631 8.756 10.162 1.8576 -1.0121 0.7597 + 9498TIP3 H283118 7.613 8.693 10.298 0.7361 -0.4025 0.9024 + 9499TIP3 OH283119 8.759 0.438 11.106 -0.2016 -0.6589 0.0615 + 9499TIP3 H183120 8.853 0.453 11.114 0.0697 -1.9704 -0.4640 + 9499TIP3 H283121 8.722 0.480 11.184 0.8130 -0.1065 0.2681 + 9500TIP3 OH283122 8.469 9.092 14.229 0.1821 0.3688 -0.2943 + 9500TIP3 H183123 8.562 9.095 14.252 0.0008 4.5785 0.5285 + 9500TIP3 H283124 8.427 9.049 14.304 1.1008 1.7716 1.0742 + 9501TIP3 OH283125 4.045 5.034 9.188 -0.1764 -0.0111 0.0184 + 9501TIP3 H183126 4.132 4.998 9.204 0.9148 1.9885 -1.0541 + 9501TIP3 H283127 4.007 5.045 9.276 0.6753 -0.8349 0.5051 + 9502TIP3 OH283128 7.865 5.970 8.490 -0.4250 0.6653 0.3211 + 9502TIP3 H183129 7.791 5.928 8.533 -0.3114 -2.0326 -1.8631 + 9502TIP3 H283130 7.830 6.052 8.457 -2.7555 -0.8586 -1.3166 + 9503TIP3 OH283131 0.544 6.523 9.049 -0.1445 -0.1074 0.4935 + 9503TIP3 H183132 0.517 6.601 9.002 -2.1603 -0.8335 0.3552 + 9503TIP3 H283133 0.464 6.488 9.088 0.2517 -3.1979 -1.0909 + 9504TIP3 OH283134 2.897 4.519 8.700 0.0720 -0.6204 0.0071 + 9504TIP3 H183135 2.977 4.563 8.727 -0.4206 1.1894 -1.2117 + 9504TIP3 H283136 2.919 4.479 8.616 -0.7342 1.6780 -1.4183 + 9505TIP3 OH283137 11.399 1.697 13.984 0.4641 -0.0911 0.6574 + 9505TIP3 H183138 11.487 1.731 13.975 0.2632 -0.0593 -2.0141 + 9505TIP3 H283139 11.356 1.756 14.047 2.2888 -0.1546 2.0486 + 9506TIP3 OH283140 11.059 3.858 11.402 -0.4136 0.4667 -0.3905 + 9506TIP3 H183141 11.099 3.866 11.489 -0.0867 0.2519 -0.5157 + 9506TIP3 H283142 10.966 3.871 11.416 -0.5736 -1.1468 0.2365 + 9507TIP3 OH283143 2.320 1.838 13.337 0.2344 0.0007 -0.0882 + 9507TIP3 H183144 2.404 1.838 13.383 0.6253 -1.6383 -0.7356 + 9507TIP3 H283145 2.335 1.783 13.260 -1.3804 -0.1620 -0.3159 + 9508TIP3 OH283146 9.596 11.155 15.169 -0.2208 0.0592 0.2428 + 9508TIP3 H183147 9.610 11.131 15.260 1.8390 -0.6472 -0.1902 + 9508TIP3 H283148 9.564 11.074 15.128 1.8874 -0.6230 -0.2180 + 9509TIP3 OH283149 3.305 1.972 14.112 0.2572 0.4474 0.3471 + 9509TIP3 H183150 3.221 1.970 14.157 -0.4100 -0.4621 -0.8814 + 9509TIP3 H283151 3.303 2.054 14.062 -0.4019 -0.1108 -0.5668 + 9510TIP3 OH283152 2.797 2.632 12.442 -0.2362 -0.2100 -0.7601 + 9510TIP3 H183153 2.767 2.570 12.376 0.7390 -1.7579 0.1956 + 9510TIP3 H283154 2.867 2.586 12.489 0.0003 1.3298 0.4872 + 9511TIP3 OH283155 6.754 1.459 11.226 -0.1703 -0.3745 1.0050 + 9511TIP3 H183156 6.840 1.501 11.227 0.6430 -1.9680 1.5463 + 9511TIP3 H283157 6.769 1.372 11.263 -1.6562 -1.3814 -0.5774 + 9512TIP3 OH283158 3.826 4.421 8.449 0.3081 -0.8138 0.0628 + 9512TIP3 H183159 3.788 4.390 8.531 -0.7858 0.7437 0.1810 + 9512TIP3 H283160 3.752 4.422 8.388 0.4688 0.7670 -0.1416 + 9513TIP3 OH283161 4.343 8.183 14.734 -0.4171 0.2613 -0.3779 + 9513TIP3 H183162 4.311 8.092 14.732 -2.6056 0.9210 0.9048 + 9513TIP3 H283163 4.429 8.178 14.774 -0.0039 -1.3675 -1.3890 + 9514TIP3 OH283164 8.221 8.321 11.129 0.3620 -0.7984 -0.1121 + 9514TIP3 H183165 8.181 8.248 11.177 -0.5848 0.0272 0.4026 + 9514TIP3 H283166 8.155 8.391 11.133 0.2711 -0.6539 -2.5569 + 9515TIP3 OH283167 3.589 1.526 10.641 0.0076 -0.6947 0.1531 + 9515TIP3 H183168 3.616 1.524 10.733 1.2076 -2.6503 -0.1801 + 9515TIP3 H283169 3.525 1.597 10.636 0.2409 -0.2576 2.3945 + 9516TIP3 OH283170 7.206 8.524 7.810 -0.3414 -0.3637 0.9774 + 9516TIP3 H183171 7.283 8.469 7.792 0.6868 0.1384 3.4076 + 9516TIP3 H283172 7.149 8.511 7.734 0.4704 -3.6761 0.7624 + 9517TIP3 OH283173 8.624 2.448 12.434 -0.2625 0.0409 -0.2118 + 9517TIP3 H183174 8.607 2.366 12.480 0.6622 0.0213 0.1184 + 9517TIP3 H283175 8.542 2.468 12.390 -0.1840 -1.6481 -1.2145 + 9518TIP3 OH283176 1.869 2.674 8.868 0.0258 -0.6895 0.0843 + 9518TIP3 H183177 1.941 2.693 8.808 -1.1968 -0.4060 -1.3805 + 9518TIP3 H283178 1.872 2.745 8.933 -0.2881 0.6614 -1.3076 + 9519TIP3 OH283179 2.850 10.137 14.336 -0.6590 0.1770 0.4561 + 9519TIP3 H183180 2.835 10.215 14.282 -0.5421 -0.0568 0.0752 + 9519TIP3 H283181 2.846 10.168 14.426 -0.0754 0.7276 0.2985 + 9520TIP3 OH283182 3.036 7.130 11.305 0.6103 0.0400 -0.0898 + 9520TIP3 H183183 2.991 7.205 11.343 0.7773 -0.4028 1.0253 + 9520TIP3 H283184 3.114 7.166 11.263 0.2612 0.5720 -0.3005 + 9521TIP3 OH283185 9.323 7.198 12.476 -0.0848 0.0762 0.0756 + 9521TIP3 H183186 9.374 7.272 12.444 0.2923 -0.8031 -1.4694 + 9521TIP3 H283187 9.262 7.236 12.538 0.3104 1.6318 -0.4393 + 9522TIP3 OH283188 8.699 6.347 12.135 -0.4401 -0.2241 0.1929 + 9522TIP3 H183189 8.725 6.308 12.051 0.0522 0.6929 -0.0899 + 9522TIP3 H283190 8.706 6.441 12.121 0.0817 -0.0721 1.4044 + 9523TIP3 OH283191 8.252 2.036 7.473 0.2783 -0.3098 -0.4510 + 9523TIP3 H183192 8.326 2.075 7.518 -0.1653 -1.3255 1.2295 + 9523TIP3 H283193 8.230 1.958 7.524 -1.8315 -0.1380 -0.9944 + 9524TIP3 OH283194 9.701 10.965 13.879 -0.9005 -0.2017 0.1252 + 9524TIP3 H183195 9.619 10.999 13.915 -0.1923 1.6067 0.1639 + 9524TIP3 H283196 9.753 10.942 13.956 -0.5112 0.8421 0.1830 + 9525TIP3 OH283197 5.361 10.558 9.019 -0.4846 0.7334 0.2824 + 9525TIP3 H183198 5.280 10.593 9.055 -0.7547 0.3411 0.0670 + 9525TIP3 H283199 5.374 10.475 9.064 -1.1302 -0.0380 -0.9072 + 9526TIP3 OH283200 9.986 10.478 8.477 0.4523 -0.0127 0.2592 + 9526TIP3 H183201 9.936 10.406 8.517 0.8025 -0.5170 -0.2064 + 9526TIP3 H283202 10.067 10.438 8.447 0.0724 0.2850 -1.2350 + 9527TIP3 OH283203 2.246 0.628 12.261 0.0569 0.0280 0.3455 + 9527TIP3 H183204 2.299 0.645 12.338 2.2992 1.9479 -1.4811 + 9527TIP3 H283205 2.180 0.697 12.261 -0.4508 -0.4426 0.9102 + 9528TIP3 OH283206 0.247 7.651 10.609 -0.5494 -0.4731 0.4191 + 9528TIP3 H183207 0.332 7.690 10.624 -0.9498 0.8245 -0.4632 + 9528TIP3 H283208 0.209 7.639 10.696 -0.3335 0.9845 0.7326 + 9529TIP3 OH283209 7.010 3.947 13.020 -0.3812 -0.3328 -0.3511 + 9529TIP3 H183210 7.089 3.901 13.048 1.5912 0.7062 -3.5769 + 9529TIP3 H283211 6.948 3.877 12.997 0.1836 -1.1897 0.6469 + 9530TIP3 OH283212 6.462 1.224 13.065 -0.7777 0.3264 0.0462 + 9530TIP3 H183213 6.483 1.139 13.102 0.1765 0.2677 -0.5909 + 9530TIP3 H283214 6.543 1.274 13.071 -0.2815 0.0173 -2.7229 + 9531TIP3 OH283215 6.270 11.099 12.373 0.1200 0.5307 -0.5148 + 9531TIP3 H183216 6.346 11.104 12.315 0.0278 0.6394 -0.6270 + 9531TIP3 H283217 6.237 11.189 12.378 0.1342 0.5236 -0.2838 + 9532TIP3 OH283218 10.753 4.248 8.011 0.0225 -0.1538 -0.2196 + 9532TIP3 H183219 10.754 4.223 7.918 -1.2572 -1.5739 0.1127 + 9532TIP3 H283220 10.750 4.344 8.009 0.6948 -0.1306 -1.6301 + 9533TIP3 OH283221 9.128 0.057 11.187 0.3588 -0.2987 0.6558 + 9533TIP3 H183222 9.166 -0.021 11.147 -0.7362 -0.7058 0.3698 + 9533TIP3 H283223 9.107 0.030 11.277 -0.0406 -0.3450 0.5502 + 9534TIP3 OH283224 2.796 1.246 12.238 0.1106 0.4683 0.2411 + 9534TIP3 H183225 2.881 1.203 12.231 -0.1686 0.0708 -0.9244 + 9534TIP3 H283226 2.814 1.338 12.216 0.3988 0.6071 1.0077 + 9535TIP3 OH283227 1.405 2.348 11.885 -0.3558 -0.4596 -0.3554 + 9535TIP3 H183228 1.466 2.363 11.813 0.2862 -3.2137 -0.4832 + 9535TIP3 H283229 1.318 2.353 11.845 0.0032 -2.3891 -1.4865 + 9536TIP3 OH283230 4.352 4.253 11.533 0.4831 -0.6573 -0.3559 + 9536TIP3 H183231 4.296 4.331 11.530 -0.1940 -1.1099 0.0863 + 9536TIP3 H283232 4.440 4.287 11.546 0.0744 -0.0017 0.8556 + 9537TIP3 OH283233 9.260 8.169 12.226 0.6561 0.1673 -0.0244 + 9537TIP3 H183234 9.339 8.193 12.177 0.7096 -0.5134 -0.2837 + 9537TIP3 H283235 9.219 8.102 12.173 1.0354 -1.0346 1.1435 + 9538TIP3 OH283236 4.693 5.633 9.276 -0.0422 0.3514 0.0528 + 9538TIP3 H183237 4.734 5.688 9.209 1.0603 0.4634 0.7798 + 9538TIP3 H283238 4.710 5.679 9.358 -1.7019 0.4163 0.3943 + 9539TIP3 OH283239 3.534 1.006 12.326 -0.0592 0.0465 0.1849 + 9539TIP3 H183240 3.579 1.052 12.255 -0.3594 -1.0842 -0.7820 + 9539TIP3 H283241 3.582 1.031 12.405 0.5793 0.9747 -0.4728 + 9540TIP3 OH283242 4.050 8.489 11.100 0.1668 0.2307 0.0791 + 9540TIP3 H183243 4.026 8.528 11.016 -4.4369 -0.5794 0.7701 + 9540TIP3 H283244 4.118 8.547 11.135 0.8733 1.6517 -3.2988 + 9541TIP3 OH283245 6.531 3.611 8.540 0.3214 -0.3997 0.5096 + 9541TIP3 H183246 6.533 3.661 8.622 1.0555 1.8385 -0.7837 + 9541TIP3 H283247 6.466 3.656 8.486 0.2672 -1.4976 -0.3809 + 9542TIP3 OH283248 11.252 0.044 11.528 0.1018 -0.2789 0.1310 + 9542TIP3 H183249 11.159 0.028 11.511 0.0776 -0.7775 0.7060 + 9542TIP3 H283250 11.293 0.040 11.441 -0.2406 -1.2362 -0.0009 + 9543TIP3 OH283251 6.368 8.132 8.556 -0.4357 0.5136 -0.5842 + 9543TIP3 H183252 6.310 8.150 8.630 0.6686 -1.7984 0.9676 + 9543TIP3 H283253 6.310 8.136 8.479 -2.0808 0.8280 0.6130 + 9544TIP3 OH283254 7.862 4.526 11.331 -0.1361 0.1609 -0.4066 + 9544TIP3 H183255 7.943 4.516 11.280 0.9889 2.3835 0.7575 + 9544TIP3 H283256 7.820 4.603 11.293 -1.8190 -1.0363 -1.0619 + 9545TIP3 OH283257 9.126 1.390 11.266 -0.5885 0.6417 0.3176 + 9545TIP3 H183258 9.114 1.480 11.296 -1.1763 0.4737 0.5914 + 9545TIP3 H283259 9.074 1.384 11.186 -3.7394 -0.5150 2.3042 + 9546TIP3 OH283260 2.834 0.572 11.164 0.4601 0.5696 -0.0213 + 9546TIP3 H183261 2.863 0.646 11.217 0.4423 1.1602 -0.8321 + 9546TIP3 H283262 2.738 0.578 11.163 0.4607 0.5676 -0.1362 + 9547TIP3 OH283263 6.942 8.955 14.621 0.8629 0.4767 0.1181 + 9547TIP3 H183264 6.861 8.929 14.577 -0.6964 0.9572 2.4905 + 9547TIP3 H283265 6.986 8.872 14.642 -1.2603 -0.1475 2.6318 + 9548TIP3 OH283266 7.383 0.404 10.001 -0.2487 -0.0330 -0.2573 + 9548TIP3 H183267 7.315 0.355 9.955 0.5838 0.4139 -2.0166 + 9548TIP3 H283268 7.455 0.411 9.939 2.5258 -2.6510 2.3248 + 9549TIP3 OH283269 9.299 4.490 14.244 0.8481 0.6482 -0.4555 + 9549TIP3 H183270 9.288 4.565 14.186 0.9468 0.7039 -0.4022 + 9549TIP3 H283271 9.329 4.420 14.186 1.5086 0.8606 -0.3785 + 9550TIP3 OH283272 2.565 1.107 12.587 0.1722 -0.1091 -0.0344 + 9550TIP3 H183273 2.539 1.086 12.677 2.2715 -0.5793 0.5059 + 9550TIP3 H283274 2.596 1.197 12.591 0.5623 -0.2343 -0.2246 + 9551TIP3 OH283275 10.414 0.774 10.123 -0.3900 0.2173 0.5099 + 9551TIP3 H183276 10.415 0.867 10.146 0.0485 0.2966 0.1670 + 9551TIP3 H283277 10.488 0.737 10.171 0.4496 0.3581 -0.6541 + 9552TIP3 OH283278 9.894 5.191 9.519 -0.9427 -0.0160 0.1487 + 9552TIP3 H183279 9.986 5.206 9.494 -1.0084 1.7460 0.8790 + 9552TIP3 H283280 9.900 5.137 9.598 -0.5300 0.1248 0.2190 + 9553TIP3 OH283281 3.952 4.624 14.168 -0.5346 0.3212 -0.7247 + 9553TIP3 H183282 3.959 4.662 14.081 0.2250 0.6420 -0.5315 + 9553TIP3 H283283 3.888 4.678 14.213 -1.2948 -0.1428 -1.2341 + 9554TIP3 OH283284 0.872 4.858 9.113 -0.0163 -0.1756 0.3250 + 9554TIP3 H183285 0.857 4.951 9.127 0.3608 0.3624 -2.2914 + 9554TIP3 H283286 0.787 4.823 9.088 0.0459 -0.3416 0.3426 + 9555TIP3 OH283287 3.216 6.208 8.464 -0.3738 -0.0578 0.0740 + 9555TIP3 H183288 3.302 6.227 8.500 0.0989 -0.2153 -0.9414 + 9555TIP3 H283289 3.199 6.279 8.402 -2.6276 2.0938 2.9196 + 9556TIP3 OH283290 6.192 1.799 12.579 -0.6689 -0.0742 -0.2029 + 9556TIP3 H183291 6.153 1.825 12.495 -1.0346 -2.0193 -0.6733 + 9556TIP3 H283292 6.119 1.762 12.629 -0.6882 1.9887 1.4612 + 9557TIP3 OH283293 1.769 6.686 20.166 -0.5745 0.5426 0.1394 + 9557TIP3 H183294 1.763 6.643 20.080 1.8019 -0.3694 0.3475 + 9557TIP3 H283295 1.857 6.722 20.168 0.0367 -0.8442 2.7806 + 9558TIP3 OH283296 1.026 1.341 12.312 0.6608 0.6546 0.6635 + 9558TIP3 H183297 1.063 1.280 12.376 0.9136 0.0260 -0.0673 + 9558TIP3 H283298 0.933 1.345 12.332 0.4838 -0.6647 0.1661 + 9559TIP3 OH283299 8.377 7.319 13.699 -0.7245 0.0446 0.2743 + 9559TIP3 H183300 8.323 7.355 13.770 -0.8827 -0.5886 0.4770 + 9559TIP3 H283301 8.337 7.234 13.679 -1.6099 0.8499 -1.6169 + 9560TIP3 OH283302 1.007 8.125 14.654 0.6745 -0.0353 -0.4157 + 9560TIP3 H183303 1.058 8.190 14.704 -2.4835 1.0383 1.7135 + 9560TIP3 H283304 1.019 8.043 14.702 -2.0326 0.9092 2.2303 + 9561TIP3 OH283305 1.224 0.403 8.562 0.4755 0.4889 -0.5719 + 9561TIP3 H183306 1.213 0.483 8.614 -0.8675 0.4938 -0.8246 + 9561TIP3 H283307 1.189 0.426 8.476 0.3212 -0.2927 -0.7243 + 9562TIP3 OH283308 0.065 2.516 9.769 0.4440 0.3445 -0.5248 + 9562TIP3 H183309 0.153 2.511 9.732 1.9586 -0.3169 2.8262 + 9562TIP3 H283310 0.070 2.587 9.833 -0.8287 -1.0327 1.1843 + 9563TIP3 OH283311 5.105 4.332 1.185 0.1702 -0.0834 -0.4523 + 9563TIP3 H183312 5.168 4.320 1.256 0.1395 -0.1059 -0.4295 + 9563TIP3 H283313 5.159 4.331 1.106 0.2535 0.3467 -0.4027 + 9564TIP3 OH283314 8.140 7.663 8.548 0.0187 -0.0324 -0.0103 + 9564TIP3 H183315 8.213 7.616 8.508 -0.6401 -0.6000 -0.5617 + 9564TIP3 H283316 8.173 7.752 8.562 1.5341 -0.8141 1.7226 + 9565TIP3 OH283317 10.389 2.392 8.624 -0.4822 -0.7246 0.6904 + 9565TIP3 H183318 10.395 2.460 8.691 -2.3638 -1.2009 1.3985 + 9565TIP3 H283319 10.387 2.310 8.674 0.7955 -1.2676 -0.1067 + 9566TIP3 OH283320 7.928 4.638 13.257 0.0446 -0.4091 0.2457 + 9566TIP3 H183321 7.971 4.690 13.324 -0.6084 -0.3030 0.5907 + 9566TIP3 H283322 7.856 4.595 13.303 -1.8267 1.4114 -0.8199 + 9567TIP3 OH283323 10.851 1.413 8.697 -0.3376 0.1779 -0.3824 + 9567TIP3 H183324 10.843 1.362 8.778 0.6969 -0.8111 -0.8781 + 9567TIP3 H283325 10.761 1.430 8.670 -0.7247 1.4840 1.5486 + 9568TIP3 OH283326 5.782 2.108 7.238 -0.2065 0.1338 -0.0382 + 9568TIP3 H183327 5.789 2.197 7.204 -0.8196 -0.0550 -0.6794 + 9568TIP3 H283328 5.855 2.061 7.197 -0.3635 0.1477 -0.3389 + 9569TIP3 OH283329 2.360 11.126 10.560 0.2606 -0.4408 0.5897 + 9569TIP3 H183330 2.415 11.074 10.501 0.2123 -0.3522 0.4670 + 9569TIP3 H283331 2.333 11.064 10.628 -0.0219 -0.6427 0.2934 + 9570TIP3 OH283332 10.177 1.267 14.007 0.0763 -0.4964 0.3344 + 9570TIP3 H183333 10.197 1.323 14.082 1.8300 2.3747 -2.0628 + 9570TIP3 H283334 10.256 1.216 13.994 -0.6061 -1.7687 0.9779 + 9571TIP3 OH283335 4.067 8.922 13.359 -0.0856 -0.1751 -0.6517 + 9571TIP3 H183336 4.152 8.957 13.387 -0.0191 -1.0848 0.3089 + 9571TIP3 H283337 4.003 8.987 13.389 0.1700 -0.0483 -0.3761 + 9572TIP3 OH283338 9.473 1.056 10.578 0.0757 0.2344 0.2237 + 9572TIP3 H183339 9.420 0.998 10.633 0.2612 -0.4408 -0.2964 + 9572TIP3 H283340 9.562 1.048 10.613 0.4549 -1.2325 -0.9640 + 9573TIP3 OH283341 9.291 10.421 20.940 0.0450 -0.1298 0.3417 + 9573TIP3 H183342 9.316 10.439 21.030 0.1036 2.7205 -0.1405 + 9573TIP3 H283343 9.367 10.446 20.888 -0.2560 -1.0000 -0.5625 + 9574TIP3 OH283344 4.367 6.069 12.572 -0.1476 0.2544 0.4762 + 9574TIP3 H183345 4.455 6.092 12.541 0.6210 2.2973 3.6951 + 9574TIP3 H283346 4.371 5.975 12.588 0.7418 -0.0578 -1.3484 + 9575TIP3 OH283347 0.273 10.216 10.060 -0.4189 -0.0036 0.1133 + 9575TIP3 H183348 0.194 10.227 10.006 0.2278 0.2760 -0.7962 + 9575TIP3 H283349 0.254 10.140 10.115 -1.0148 -0.4306 -0.6630 + 9576TIP3 OH283350 1.333 10.909 9.794 0.5600 0.1625 0.2467 + 9576TIP3 H183351 1.294 10.992 9.767 -0.5439 -0.0685 1.0727 + 9576TIP3 H283352 1.417 10.933 9.832 0.5966 0.8237 -0.2350 + 9577TIP3 OH283353 3.507 2.148 12.938 -0.1042 0.2587 0.9586 + 9577TIP3 H183354 3.597 2.181 12.946 0.4170 -0.5658 -0.8994 + 9577TIP3 H283355 3.487 2.113 13.025 1.2842 0.6761 1.4758 + 9578TIP3 OH283356 7.658 5.113 12.807 -0.0209 -0.1093 0.6845 + 9578TIP3 H183357 7.707 5.174 12.752 -1.8532 1.3854 0.6269 + 9578TIP3 H283358 7.696 5.027 12.786 2.0947 0.8764 0.1852 + 9579TIP3 OH283359 8.509 9.576 9.024 -0.1598 -0.0575 0.0772 + 9579TIP3 H183360 8.541 9.555 8.936 -0.8292 -1.4938 0.1480 + 9579TIP3 H283361 8.588 9.584 9.077 0.2258 0.3212 -0.5389 + 9580TIP3 OH283362 4.874 3.185 7.786 0.0557 -0.1528 0.0628 + 9580TIP3 H183363 4.894 3.254 7.848 1.1755 0.1019 -0.5405 + 9580TIP3 H283364 4.799 3.217 7.736 2.4256 2.1645 -2.3569 + 9581TIP3 OH283365 7.421 10.819 11.571 0.0977 0.0492 0.7042 + 9581TIP3 H183366 7.482 10.864 11.629 1.2402 -0.5615 -0.0057 + 9581TIP3 H283367 7.420 10.729 11.603 -1.9221 0.4343 1.9082 + 9582TIP3 OH283368 4.949 10.752 11.263 -0.2131 -0.6278 0.4747 + 9582TIP3 H183369 4.957 10.842 11.231 -0.0069 -0.8788 -0.1956 + 9582TIP3 H283370 4.860 10.726 11.238 -0.0953 -0.7826 0.2154 + 9583TIP3 OH283371 8.777 9.514 7.997 0.0758 -0.2204 -0.3272 + 9583TIP3 H183372 8.724 9.462 7.937 0.8845 -1.8568 0.3105 + 9583TIP3 H283373 8.862 9.469 7.998 0.5174 0.5997 0.9442 + 9584TIP3 OH283374 1.484 2.629 10.034 -0.0212 0.8411 0.0357 + 9584TIP3 H183375 1.431 2.633 10.114 1.7065 0.8196 1.2358 + 9584TIP3 H283376 1.488 2.536 10.012 2.4978 0.3638 2.1002 + 9585TIP3 OH283377 8.703 1.916 11.877 -0.1054 -0.4712 -0.3753 + 9585TIP3 H183378 8.721 2.001 11.836 -1.3297 -0.9338 -1.9599 + 9585TIP3 H283379 8.612 1.897 11.855 0.6007 -2.9450 -1.5159 + 9586TIP3 OH283380 7.970 10.752 10.504 0.6157 -0.5206 -0.0247 + 9586TIP3 H183381 8.020 10.721 10.580 2.0101 0.6430 -0.4170 + 9586TIP3 H283382 8.001 10.842 10.490 -1.7068 0.3067 -0.2401 + 9587TIP3 OH283383 9.270 0.664 14.916 -0.4226 0.1048 -0.0969 + 9587TIP3 H183384 9.211 0.608 14.865 -0.3721 -0.2394 0.2150 + 9587TIP3 H283385 9.261 0.632 15.006 -0.3250 0.5444 0.0676 + 9588TIP3 OH283386 1.115 1.333 13.845 0.1071 0.1439 0.2116 + 9588TIP3 H183387 1.081 1.276 13.776 0.1925 0.6760 -0.2716 + 9588TIP3 H283388 1.205 1.303 13.858 0.0055 -0.1339 0.2869 + 9589TIP3 OH283389 9.845 0.882 12.146 -0.0278 0.7535 0.3972 + 9589TIP3 H183390 9.819 0.887 12.238 -2.0917 0.9381 -0.1553 + 9589TIP3 H283391 9.900 0.804 12.141 -0.2943 0.4600 1.6910 + 9590TIP3 OH283392 2.058 9.904 14.464 -0.0413 0.0706 0.2473 + 9590TIP3 H183393 2.128 9.905 14.529 -0.2851 0.0661 0.5096 + 9590TIP3 H283394 1.996 9.840 14.497 -1.3938 1.8337 1.3194 + 9591TIP3 OH283395 3.229 6.222 9.858 0.0151 0.1992 0.0859 + 9591TIP3 H183396 3.186 6.286 9.914 1.8585 0.2878 1.4817 + 9591TIP3 H283397 3.158 6.164 9.829 -1.3305 1.5416 0.5874 + 9592TIP3 OH283398 6.892 6.417 11.163 0.3202 0.5309 0.4162 + 9592TIP3 H183399 6.839 6.427 11.084 0.0477 -3.1167 -0.0438 + 9592TIP3 H283400 6.982 6.428 11.134 0.1794 -0.1384 -0.2974 + 9593TIP3 OH283401 9.217 7.944 8.045 0.5086 -0.2080 -0.2220 + 9593TIP3 H183402 9.287 7.882 8.023 0.9550 0.5867 -1.1246 + 9593TIP3 H283403 9.197 7.987 7.962 -1.8352 -1.1659 -0.2227 + 9594TIP3 OH283404 4.841 2.178 10.835 0.8763 0.4293 -0.4568 + 9594TIP3 H183405 4.889 2.128 10.901 0.0108 0.2942 0.0796 + 9594TIP3 H283406 4.794 2.245 10.885 0.7791 0.7814 -1.0139 + 9595TIP3 OH283407 2.130 9.113 8.383 0.2950 -0.3044 -0.4805 + 9595TIP3 H183408 2.091 9.110 8.296 1.7996 0.2404 -1.2047 + 9595TIP3 H283409 2.097 9.034 8.427 0.4687 -1.2206 -1.9520 + 9596TIP3 OH283410 5.363 1.640 14.204 0.0308 -0.0511 -0.0549 + 9596TIP3 H183411 5.407 1.572 14.153 0.3924 -0.2127 0.4720 + 9596TIP3 H283412 5.279 1.601 14.228 0.4053 -0.4615 0.5911 + 9597TIP3 OH283413 5.994 1.323 10.359 0.5871 0.0536 0.4281 + 9597TIP3 H183414 5.940 1.338 10.282 -0.1923 -1.8103 0.5665 + 9597TIP3 H283415 6.036 1.408 10.376 0.4906 0.5969 -1.7884 + 9598TIP3 OH283416 6.941 0.743 11.501 -0.7687 0.2258 0.0614 + 9598TIP3 H183417 6.892 0.740 11.583 -0.8457 -3.0956 0.0306 + 9598TIP3 H283418 6.879 0.711 11.435 0.6382 -1.7177 -0.3963 + 9599TIP3 OH283419 9.575 1.633 8.729 -0.3187 0.2914 -0.1727 + 9599TIP3 H183420 9.609 1.607 8.643 -0.2646 -1.2153 0.2780 + 9599TIP3 H283421 9.648 1.618 8.789 -0.9880 -0.6565 0.4351 + 9600TIP3 OH283422 10.309 7.444 8.504 -0.0006 0.0436 -0.5425 + 9600TIP3 H183423 10.279 7.354 8.492 0.8171 -0.0742 -1.9351 + 9600TIP3 H283424 10.244 7.497 8.459 0.1304 0.0567 -0.7159 + 9601TIP3 OH283425 6.024 11.460 12.820 0.3997 0.2549 -0.2227 + 9601TIP3 H183426 6.110 11.435 12.852 -0.5696 -1.8549 0.9477 + 9601TIP3 H283427 6.041 11.504 12.736 2.6752 1.3730 0.7346 + 9602TIP3 OH283428 3.721 5.388 8.371 0.2747 0.5057 0.5283 + 9602TIP3 H183429 3.724 5.292 8.364 -1.5689 0.2767 2.1083 + 9602TIP3 H283430 3.768 5.407 8.452 2.3654 1.1846 -0.7460 + 9603TIP3 OH283431 4.645 5.171 12.013 -0.2991 0.4137 -0.1807 + 9603TIP3 H183432 4.664 5.230 12.085 0.7017 -0.1696 0.0576 + 9603TIP3 H283433 4.617 5.089 12.056 2.7873 -0.8204 -0.2838 + 9604TIP3 OH283434 1.812 9.977 7.487 0.5360 1.1314 -0.1909 + 9604TIP3 H183435 1.726 9.957 7.525 -0.0184 -1.4436 -2.4307 + 9604TIP3 H283436 1.807 10.070 7.465 -2.0737 0.8874 -1.0122 + 9605TIP3 OH283437 4.901 2.345 7.249 -0.8756 -0.3183 -0.0292 + 9605TIP3 H183438 4.919 2.379 7.336 -0.9212 -0.3671 -0.0004 + 9605TIP3 H283439 4.811 2.311 7.254 -1.3643 0.8777 -0.4664 + 9606TIP3 OH283440 10.684 3.856 14.251 0.2107 0.3878 0.0048 + 9606TIP3 H183441 10.681 3.762 14.234 -1.0941 0.5020 -0.5259 + 9606TIP3 H283442 10.736 3.891 14.178 -0.4884 0.2259 -0.5822 + 9607TIP3 OH283443 4.181 2.682 13.933 -0.0002 -0.3041 0.0410 + 9607TIP3 H183444 4.089 2.709 13.922 -0.3334 -1.2213 0.4837 + 9607TIP3 H283445 4.231 2.763 13.921 -0.8327 0.1336 -0.6332 + 9608TIP3 OH283446 0.432 5.161 11.832 0.9333 0.0985 -0.4977 + 9608TIP3 H183447 0.481 5.238 11.860 -0.2829 1.0948 -1.0593 + 9608TIP3 H283448 0.500 5.096 11.812 1.9607 0.9001 0.3031 + 9609TIP3 OH283449 3.109 6.731 12.365 -0.1116 0.0419 -0.3864 + 9609TIP3 H183450 3.197 6.767 12.360 0.2076 -0.8259 -1.5501 + 9609TIP3 H283451 3.122 6.637 12.377 -0.8797 -0.0880 -0.4782 + 9610TIP3 OH283452 0.951 3.886 10.299 0.0992 -0.1217 -0.2531 + 9610TIP3 H183453 1.040 3.857 10.318 1.3478 1.4567 -3.1845 + 9610TIP3 H283454 0.909 3.809 10.260 0.6365 -0.4433 -0.2104 + 9611TIP3 OH283455 2.918 0.167 13.897 -0.0271 -0.1657 0.1707 + 9611TIP3 H183456 2.903 0.137 13.986 0.8584 0.2703 0.4720 + 9611TIP3 H283457 2.830 0.174 13.859 -0.4340 0.0039 1.1216 + 9612TIP3 OH283458 10.865 6.136 7.675 0.4245 -0.3590 0.1450 + 9612TIP3 H183459 10.791 6.078 7.693 -0.1262 -0.6747 -2.6206 + 9612TIP3 H283460 10.840 6.220 7.715 -1.6175 -0.3769 -0.9309 + 9613TIP3 OH283461 6.374 0.554 13.693 -0.0785 0.2503 -0.1351 + 9613TIP3 H183462 6.311 0.576 13.624 -1.0433 0.2662 0.7239 + 9613TIP3 H283463 6.410 0.638 13.721 -0.7964 0.3847 0.3999 + 9614TIP3 OH283464 9.975 10.343 11.529 -0.2505 0.1484 -0.0856 + 9614TIP3 H183465 9.900 10.338 11.588 -0.0974 1.5180 0.2479 + 9614TIP3 H283466 9.952 10.410 11.466 1.2575 1.6520 0.8882 + 9615TIP3 OH283467 0.407 2.558 13.191 -0.1428 -0.2351 0.4241 + 9615TIP3 H183468 0.463 2.594 13.259 0.1033 -1.9325 1.1660 + 9615TIP3 H283469 0.443 2.472 13.173 -0.1760 0.1632 -1.9106 + 9616TIP3 OH283470 0.441 10.014 12.058 -0.5157 -0.3053 -0.9555 + 9616TIP3 H183471 0.533 9.985 12.061 -0.8898 -1.5847 -0.9961 + 9616TIP3 H283472 0.391 9.932 12.058 -1.6144 0.2888 -3.2360 + 9617TIP3 OH283473 5.919 7.998 10.282 -0.6831 0.1251 0.1340 + 9617TIP3 H183474 5.886 7.981 10.194 -2.2620 -0.7791 0.8704 + 9617TIP3 H283475 5.959 7.916 10.310 0.3333 0.5840 0.0489 + 9618TIP3 OH283476 10.802 5.128 11.739 -0.0333 -0.7960 -0.1826 + 9618TIP3 H183477 10.831 5.116 11.829 -2.0209 -1.0614 0.4601 + 9618TIP3 H283478 10.876 5.097 11.686 1.4387 -0.0006 1.3049 + 9619TIP3 OH283479 10.977 7.456 12.774 -0.1580 0.3966 0.3915 + 9619TIP3 H183480 11.061 7.495 12.747 -0.7313 2.6933 1.6530 + 9619TIP3 H283481 10.914 7.493 12.712 -0.7483 1.7708 1.7486 + 9620TIP3 OH283482 5.467 8.008 9.231 -0.0423 -0.0792 0.1887 + 9620TIP3 H183483 5.422 8.090 9.250 0.4357 0.3040 -0.2794 + 9620TIP3 H283484 5.559 8.025 9.255 0.2625 -0.1114 -0.9121 + 9621TIP3 OH283485 4.255 8.424 10.318 0.3292 0.2714 -0.1991 + 9621TIP3 H183486 4.315 8.354 10.343 1.0089 0.3914 -1.3951 + 9621TIP3 H283487 4.172 8.381 10.300 0.7992 -0.2834 -1.1326 + 9622TIP3 OH283488 5.908 3.457 8.236 -0.2011 0.2256 0.0967 + 9622TIP3 H183489 5.830 3.444 8.183 0.2358 -0.6449 -0.3626 + 9622TIP3 H283490 5.948 3.370 8.240 -0.3884 0.1825 2.1288 + 9623TIP3 OH283491 5.199 0.188 8.698 0.1281 0.4298 -0.3614 + 9623TIP3 H183492 5.127 0.163 8.756 1.1076 -0.4568 0.5166 + 9623TIP3 H283493 5.219 0.278 8.721 1.7922 -0.4821 2.1470 + 9624TIP3 OH283494 7.633 8.818 7.288 -0.0440 0.6124 -0.8098 + 9624TIP3 H183495 7.648 8.837 7.196 2.0176 -0.3008 -0.7144 + 9624TIP3 H283496 7.704 8.758 7.312 -0.5509 0.8032 1.3547 + 9625TIP3 OH283497 7.632 9.337 11.064 0.4431 -0.2187 -0.5061 + 9625TIP3 H183498 7.663 9.385 10.987 1.0715 1.0787 0.5043 + 9625TIP3 H283499 7.680 9.255 11.063 -1.1556 -1.2351 -2.6694 + 9626TIP3 OH283500 9.296 3.073 10.335 0.0530 0.4224 -0.2940 + 9626TIP3 H183501 9.389 3.053 10.322 0.6795 2.5430 0.5165 + 9626TIP3 H283502 9.252 3.031 10.261 1.3315 -2.5586 0.5131 + 9627TIP3 OH283503 8.766 10.806 11.718 -0.1189 0.2068 -0.2826 + 9627TIP3 H183504 8.775 10.715 11.744 -2.1809 0.2641 0.8316 + 9627TIP3 H283505 8.694 10.840 11.772 -1.4986 1.6573 -2.8408 + 9628TIP3 OH283506 9.465 6.813 9.309 0.1820 -0.2773 0.0556 + 9628TIP3 H183507 9.384 6.859 9.330 0.3500 -0.1188 0.3744 + 9628TIP3 H283508 9.519 6.878 9.264 1.0163 0.3288 1.8439 + 9629TIP3 OH283509 9.456 9.953 14.088 0.1140 0.2516 -0.0453 + 9629TIP3 H183510 9.511 10.007 14.144 -0.1608 -0.5175 0.9871 + 9629TIP3 H283511 9.517 9.903 14.035 0.5653 -1.9757 2.3656 + 9630TIP3 OH283512 0.535 0.609 11.563 -0.1984 -0.7119 0.3702 + 9630TIP3 H183513 0.598 0.560 11.615 0.3351 -0.3638 0.0542 + 9630TIP3 H283514 0.498 0.673 11.624 -2.6641 -2.9787 1.4835 + 9631TIP3 OH283515 10.510 8.644 9.954 0.6189 -0.1422 0.2594 + 9631TIP3 H183516 10.597 8.605 9.957 1.0459 0.7884 0.1840 + 9631TIP3 H283517 10.491 8.667 10.045 0.1339 -1.0059 0.3893 + 9632TIP3 OH283518 0.692 2.843 12.150 0.1089 0.1436 -0.5178 + 9632TIP3 H183519 0.712 2.936 12.143 -0.0208 0.4295 2.0705 + 9632TIP3 H283520 0.778 2.800 12.148 0.2992 0.4862 0.1221 + 9633TIP3 OH283521 9.896 2.320 11.688 -0.5894 0.7208 -0.3931 + 9633TIP3 H183522 9.928 2.275 11.766 -0.0335 3.2532 0.9855 + 9633TIP3 H283523 9.947 2.284 11.616 -0.9875 -1.5762 0.4017 + 9634TIP3 OH283524 10.830 11.556 8.193 -0.0838 -0.7385 -0.5568 + 9634TIP3 H183525 10.747 11.540 8.237 0.3236 -0.6735 0.2430 + 9634TIP3 H283526 10.806 11.574 8.102 -1.0624 0.6815 -0.0429 + 9635TIP3 OH283527 2.730 5.276 8.111 -0.0995 0.1439 -0.8466 + 9635TIP3 H183528 2.749 5.184 8.093 -0.2339 -0.1632 0.4596 + 9635TIP3 H283529 2.814 5.320 8.103 0.7434 -0.7270 2.0546 + 9636TIP3 OH283530 0.239 5.125 12.014 0.2181 -0.0289 0.1612 + 9636TIP3 H183531 0.309 5.137 11.950 1.0039 0.2774 1.0573 + 9636TIP3 H283532 0.249 5.035 12.044 -0.3485 -0.2713 -0.3799 + 9637TIP3 OH283533 5.724 4.348 13.420 0.2453 -0.1865 -0.2937 + 9637TIP3 H183534 5.785 4.383 13.355 0.9377 0.1548 0.5219 + 9637TIP3 H283535 5.741 4.254 13.422 1.5354 0.0489 0.7110 + 9638TIP3 OH283536 10.463 6.320 9.359 0.1216 -0.0227 -0.3285 + 9638TIP3 H183537 10.435 6.256 9.294 -2.0282 -0.9502 1.3796 + 9638TIP3 H283538 10.405 6.395 9.344 0.7021 0.4048 -0.4752 + 9639TIP3 OH283539 7.040 8.976 15.643 -0.9041 -0.3406 0.2776 + 9639TIP3 H183540 7.028 8.887 15.610 -2.4363 -1.1864 2.7811 + 9639TIP3 H283541 7.131 8.980 15.670 -0.4456 -0.6268 -1.1514 + 9640TIP3 OH283542 10.836 4.970 14.905 0.1607 0.1629 0.6341 + 9640TIP3 H183543 10.850 4.877 14.923 2.0981 0.3066 0.0386 + 9640TIP3 H283544 10.921 5.003 14.877 -0.7073 1.9127 -0.1406 + 9641TIP3 OH283545 9.224 9.053 11.315 0.3196 0.4912 -0.2420 + 9641TIP3 H183546 9.267 9.114 11.256 -0.9966 1.6722 -0.0369 + 9641TIP3 H283547 9.155 9.012 11.262 0.4575 0.0271 -0.0697 + 9642TIP3 OH283548 7.316 1.386 10.426 0.1504 -0.5595 -0.2782 + 9642TIP3 H183549 7.375 1.425 10.491 -0.1365 -0.7246 0.0865 + 9642TIP3 H283550 7.235 1.436 10.433 0.6153 0.4441 -1.6087 + 9643TIP3 OH283551 3.014 1.205 8.511 -0.6419 0.1091 -0.7025 + 9643TIP3 H183552 3.044 1.206 8.420 -2.1095 -0.0648 -1.2153 + 9643TIP3 H283553 3.006 1.113 8.534 -0.7612 0.1544 -0.5578 + 9644TIP3 OH283554 4.503 9.323 8.537 -0.2586 0.1647 -0.2844 + 9644TIP3 H183555 4.537 9.244 8.496 -0.2185 0.1578 -0.2368 + 9644TIP3 H283556 4.463 9.293 8.618 1.7831 0.4491 0.9133 + 9645TIP3 OH283557 1.301 9.976 8.335 0.2475 0.1220 0.7119 + 9645TIP3 H183558 1.370 10.035 8.305 0.1888 0.9474 2.1403 + 9645TIP3 H283559 1.239 10.031 8.382 -0.4385 -0.8908 1.0500 + 9646TIP3 OH283560 1.424 1.656 9.433 0.2326 0.2491 0.7088 + 9646TIP3 H183561 1.484 1.614 9.495 -0.9121 -1.3765 0.7934 + 9646TIP3 H283562 1.377 1.582 9.393 -1.8789 1.4599 0.8341 + 9647TIP3 OH283563 6.521 1.349 10.758 0.3462 -0.0968 -0.3140 + 9647TIP3 H183564 6.557 1.391 10.836 0.5574 -0.4625 -0.2136 + 9647TIP3 H283565 6.426 1.346 10.774 0.4572 -0.8668 0.2793 + 9648TIP3 OH283566 9.327 7.270 10.132 -0.1394 -0.1417 -0.0704 + 9648TIP3 H183567 9.284 7.325 10.067 0.2869 0.1149 -0.1430 + 9648TIP3 H283568 9.260 7.208 10.160 -0.1872 -0.5774 -1.1126 + 9649TIP3 OH283569 3.401 5.636 8.466 -0.2930 -0.1867 0.2669 + 9649TIP3 H183570 3.487 5.659 8.500 -0.4088 0.8259 -0.0946 + 9649TIP3 H283571 3.419 5.581 8.389 0.2115 2.8524 -1.9806 + 9650TIP3 OH283572 5.206 9.931 14.910 -0.0231 0.0900 0.4139 + 9650TIP3 H183573 5.126 9.982 14.896 -0.4359 -0.5148 0.4771 + 9650TIP3 H283574 5.265 9.990 14.957 0.0451 0.9523 -0.7287 + 9651TIP3 OH283575 10.083 10.160 11.356 -0.2083 -0.2364 -0.0101 + 9651TIP3 H183576 10.023 10.201 11.419 0.3067 -3.1215 2.5822 + 9651TIP3 H283577 10.035 10.083 11.325 0.1643 0.3132 -2.1015 + 9652TIP3 OH283578 6.251 0.937 9.702 -0.4826 -0.1591 0.6270 + 9652TIP3 H183579 6.194 1.009 9.674 0.4447 0.8726 1.3295 + 9652TIP3 H283580 6.339 0.969 9.686 -0.0672 -1.9156 -0.8654 + 9653TIP3 OH283581 8.921 1.861 8.077 0.6725 -0.1556 0.4597 + 9653TIP3 H183582 8.864 1.909 8.017 2.0181 1.6405 0.5489 + 9653TIP3 H283583 8.877 1.777 8.089 -0.1802 -0.1678 -2.1716 + 9654TIP3 OH283584 5.397 6.328 15.580 0.5797 -0.2605 0.2154 + 9654TIP3 H183585 5.371 6.308 15.490 1.6974 -0.5912 -0.0422 + 9654TIP3 H283586 5.490 6.309 15.583 0.5251 -0.3956 1.4925 + 9655TIP3 OH283587 2.634 9.284 12.028 0.1990 -0.6718 -0.4847 + 9655TIP3 H183588 2.695 9.323 11.965 -0.6537 0.9115 -0.4059 + 9655TIP3 H283589 2.567 9.352 12.040 -0.6859 -1.7108 0.6677 + 9656TIP3 OH283590 4.653 5.056 14.598 -0.0782 0.2207 -0.0573 + 9656TIP3 H183591 4.569 5.102 14.601 -0.3512 -0.2446 -0.5366 + 9656TIP3 H283592 4.711 5.109 14.653 -0.9397 0.0176 1.0919 + 9657TIP3 OH283593 0.339 11.247 8.365 -0.8389 0.3450 0.3709 + 9657TIP3 H183594 0.263 11.297 8.395 -0.5270 0.7506 0.4992 + 9657TIP3 H283595 0.302 11.168 8.326 -1.3383 0.6571 0.1991 + 9658TIP3 OH283596 2.172 2.680 9.389 -0.1553 -1.2684 -0.3615 + 9658TIP3 H183597 2.091 2.668 9.340 -1.3636 0.3022 1.1329 + 9658TIP3 H283598 2.176 2.774 9.406 1.7562 -1.3731 0.0261 + 9659TIP3 OH283599 3.478 2.738 13.645 -0.6520 0.4210 -0.4182 + 9659TIP3 H183600 3.386 2.712 13.655 -0.2106 -0.6923 1.1923 + 9659TIP3 H283601 3.497 2.785 13.727 0.9082 -1.6682 0.4976 + 9660TIP3 OH283602 6.237 7.135 10.715 -0.1531 0.5293 -0.2455 + 9660TIP3 H183603 6.192 7.051 10.701 -1.3823 1.3440 -1.3742 + 9660TIP3 H283604 6.328 7.110 10.729 -0.6035 -1.0476 0.2072 + 9661TIP3 OH283605 11.105 7.592 10.546 0.3661 -0.6161 -0.0672 + 9661TIP3 H183606 11.036 7.565 10.484 0.6760 -0.0193 -0.6912 + 9661TIP3 H283607 11.165 7.645 10.493 -0.0195 0.9709 1.0084 + 9662TIP3 OH283608 4.601 11.380 7.334 0.5906 -0.7050 -0.1440 + 9662TIP3 H183609 4.618 11.452 7.273 0.4587 -1.3130 -0.9260 + 9662TIP3 H283610 4.569 11.422 7.413 0.3740 0.0929 -0.6428 + 9663TIP3 OH283611 10.362 10.633 9.963 0.0195 -0.0079 0.9926 + 9663TIP3 H183612 10.365 10.693 9.888 -0.7504 0.9071 1.6578 + 9663TIP3 H283613 10.444 10.585 9.959 -0.2221 -0.3423 -0.7213 + 9664TIP3 OH283614 0.326 5.765 11.250 0.0572 0.1127 0.5825 + 9664TIP3 H183615 0.314 5.800 11.162 -0.4633 0.2949 0.7220 + 9664TIP3 H283616 0.374 5.683 11.237 -0.5925 -0.1974 0.0725 + 9665TIP3 OH283617 4.017 2.092 13.956 -0.3372 0.0867 0.5635 + 9665TIP3 H183618 3.936 2.042 13.965 -0.8299 1.1059 2.3404 + 9665TIP3 H283619 4.071 2.063 14.030 0.1099 0.8340 0.5398 + 9666TIP3 OH283620 5.997 7.402 11.373 -0.2841 -0.5136 0.4904 + 9666TIP3 H183621 5.929 7.464 11.346 0.8231 0.6510 0.2914 + 9666TIP3 H283622 5.958 7.316 11.359 -0.3421 -0.0192 -3.5216 + 9667TIP3 OH283623 4.783 0.665 14.140 -0.5591 -0.4710 0.1900 + 9667TIP3 H183624 4.731 0.585 14.143 -1.1314 -0.1036 0.3949 + 9667TIP3 H283625 4.872 0.638 14.160 -1.0323 -0.8179 2.0250 + 9668TIP3 OH283626 4.989 9.934 13.999 -0.1254 0.3718 -0.2694 + 9668TIP3 H183627 5.009 9.873 14.069 0.6585 0.4246 -0.4414 + 9668TIP3 H283628 5.054 10.004 14.009 -1.2482 1.3840 0.1702 + 9669TIP3 OH283629 4.295 4.969 14.166 0.2428 -0.8438 0.4262 + 9669TIP3 H183630 4.292 4.930 14.078 0.5142 0.0865 -0.0124 + 9669TIP3 H283631 4.268 5.060 14.152 -0.1757 -0.8147 1.3913 + 9670TIP3 OH283632 3.905 8.514 11.507 0.0028 -0.0294 -0.2437 + 9670TIP3 H183633 3.974 8.452 11.487 -0.0424 -0.3841 0.6224 + 9670TIP3 H283634 3.863 8.478 11.585 -0.7833 0.4799 -0.4176 + 9671TIP3 OH283635 0.509 4.518 13.062 -0.2468 0.2939 -0.2887 + 9671TIP3 H183636 0.517 4.591 13.124 3.8130 0.1809 -0.4258 + 9671TIP3 H283637 0.479 4.559 12.981 -2.1895 1.0147 0.7183 + 9672TIP3 OH283638 3.628 1.930 9.634 -0.1868 0.4390 -0.3163 + 9672TIP3 H183639 3.668 2.011 9.603 1.4100 0.0361 0.5839 + 9672TIP3 H283640 3.633 1.871 9.559 1.4466 0.2356 -0.0807 + 9673TIP3 OH283641 5.435 10.268 11.467 0.2113 -0.4858 0.3709 + 9673TIP3 H183642 5.461 10.273 11.375 0.6869 1.3368 0.5661 + 9673TIP3 H283643 5.405 10.356 11.488 1.3920 -0.4797 2.3170 + 9674TIP3 OH283644 0.476 7.120 10.094 0.1101 0.2639 -0.4674 + 9674TIP3 H183645 0.386 7.096 10.118 0.4749 -0.7900 -0.1109 + 9674TIP3 H283646 0.471 7.213 10.072 -0.5013 1.0025 2.4351 + 9675TIP3 OH283647 7.223 9.933 7.089 -0.3156 -0.6425 0.3041 + 9675TIP3 H183648 7.152 9.980 7.045 -0.7689 -1.7445 -0.1665 + 9675TIP3 H283649 7.272 10.002 7.134 -1.0761 0.2588 -0.1990 + 9676TIP3 OH283650 4.681 1.725 9.474 -0.6044 -0.1269 -0.5627 + 9676TIP3 H183651 4.586 1.729 9.464 -0.5989 -1.3897 -1.3271 + 9676TIP3 H283652 4.695 1.654 9.537 -0.2160 1.3874 1.1497 + 9677TIP3 OH283653 1.615 0.110 12.853 0.5940 -0.0854 0.4632 + 9677TIP3 H183654 1.582 0.194 12.821 -0.4812 -0.0971 1.4951 + 9677TIP3 H283655 1.670 0.133 12.928 0.8396 -0.2658 0.3409 + 9678TIP3 OH283656 6.171 5.495 11.486 0.5262 0.3973 -0.2833 + 9678TIP3 H183657 6.148 5.554 11.559 1.3862 1.3682 -0.7537 + 9678TIP3 H283658 6.260 5.467 11.507 -0.1151 -1.3164 0.2758 + 9679TIP3 OH283659 8.584 11.021 11.478 0.7907 -0.5739 -0.1491 + 9679TIP3 H183660 8.555 10.971 11.553 -2.1985 0.5151 -0.4419 + 9679TIP3 H283661 8.527 11.098 11.477 0.5885 -0.6045 -3.5537 + 9680TIP3 OH283662 2.090 9.784 13.867 -0.4488 -0.0123 0.1274 + 9680TIP3 H183663 2.157 9.798 13.933 -0.1201 -2.2321 0.3334 + 9680TIP3 H283664 2.093 9.863 13.813 0.7346 0.9157 1.4752 + 9681TIP3 OH283665 11.404 5.878 11.621 -0.0241 0.3653 0.0917 + 9681TIP3 H183666 11.361 5.847 11.700 0.9160 -1.1170 0.0760 + 9681TIP3 H283667 11.492 5.903 11.649 -0.2160 1.4518 -0.2145 + 9682TIP3 OH283668 1.845 2.536 12.870 -0.6514 -0.1514 0.2905 + 9682TIP3 H183669 1.800 2.485 12.937 -0.7961 -0.4862 -0.0549 + 9682TIP3 H283670 1.834 2.485 12.790 0.2056 -0.1541 0.1685 + 9683TIP3 OH283671 9.121 11.126 9.291 0.7803 -0.2744 0.4881 + 9683TIP3 H183672 9.044 11.179 9.272 0.8577 -0.7049 -1.2104 + 9683TIP3 H283673 9.087 11.048 9.333 0.5383 0.4785 1.7679 + 9684TIP3 OH283674 8.441 4.143 12.293 0.2462 -0.1833 -0.4380 + 9684TIP3 H183675 8.445 4.235 12.319 0.3334 0.2240 -1.8393 + 9684TIP3 H283676 8.352 4.131 12.259 0.2671 -0.6033 -0.3607 + 9685TIP3 OH283677 7.345 1.133 12.751 -0.4100 0.5535 -0.5122 + 9685TIP3 H183678 7.342 1.098 12.840 2.7258 0.2536 -0.4364 + 9685TIP3 H283679 7.279 1.202 12.751 -1.8548 -0.7198 1.4193 + 9686TIP3 OH283680 9.082 2.853 11.541 0.0492 0.2940 -0.3586 + 9686TIP3 H183681 9.096 2.947 11.555 2.8045 0.0019 -0.6655 + 9686TIP3 H283682 9.043 2.847 11.454 -0.9742 1.1638 0.0116 + 9687TIP3 OH283683 11.292 8.891 13.813 -0.5992 -0.1066 0.9218 + 9687TIP3 H183684 11.381 8.887 13.779 -0.6880 1.3550 0.4560 + 9687TIP3 H283685 11.242 8.836 13.752 -0.0177 -0.9889 1.2249 + 9688TIP3 OH283686 11.276 4.283 8.662 0.2650 0.3671 0.2169 + 9688TIP3 H183687 11.340 4.275 8.591 0.2701 1.8787 0.0247 + 9688TIP3 H283688 11.281 4.374 8.689 -1.8406 0.5559 0.1519 + 9689TIP3 OH283689 8.484 10.323 8.136 -0.2446 0.5361 0.3165 + 9689TIP3 H183690 8.494 10.250 8.075 -4.1716 0.8647 -1.0512 + 9689TIP3 H283691 8.533 10.395 8.097 0.4691 -0.3189 -0.3935 + 9690TIP3 OH283692 11.595 11.325 10.776 -0.2241 0.0684 -0.0534 + 9690TIP3 H183693 11.502 11.302 10.768 0.0567 -1.2292 0.0720 + 9690TIP3 H283694 11.617 11.364 10.691 -0.7081 -0.3162 -0.3637 + 9691TIP3 OH283695 11.563 11.563 8.239 0.1238 -0.0083 0.3269 + 9691TIP3 H183696 11.478 11.552 8.194 -0.6535 0.8070 1.5486 + 9691TIP3 H283697 11.550 11.522 8.324 0.6461 0.9819 0.8900 + 9692TIP3 OH283698 10.915 0.059 9.416 0.0783 0.5825 -0.4267 + 9692TIP3 H183699 10.920 0.153 9.399 0.9839 0.5588 -0.3407 + 9692TIP3 H283700 10.945 0.050 9.507 1.4532 0.0701 -0.9108 + 9693TIP3 OH283701 2.640 10.322 9.475 0.4181 -0.4877 0.0051 + 9693TIP3 H183702 2.560 10.288 9.436 -0.2777 -0.0885 1.0353 + 9693TIP3 H283703 2.616 10.409 9.507 1.1423 -0.5356 0.7074 + 9694TIP3 OH283704 9.797 7.930 13.987 0.0972 0.2046 -0.1145 + 9694TIP3 H183705 9.738 7.912 14.060 0.0638 -0.5975 -0.3292 + 9694TIP3 H283706 9.760 8.006 13.943 0.2654 0.8712 0.8609 + 9695TIP3 OH283707 1.248 6.577 13.489 -0.0996 0.5158 0.2413 + 9695TIP3 H183708 1.252 6.487 13.520 -0.6153 0.2710 -0.3736 + 9695TIP3 H283709 1.306 6.626 13.548 0.2902 -0.2376 0.4883 + 9696TIP3 OH283710 8.549 9.457 9.798 -0.9456 0.7547 -0.6512 + 9696TIP3 H183711 8.489 9.399 9.750 -1.4468 1.4601 -0.8948 + 9696TIP3 H283712 8.500 9.482 9.877 0.3667 -1.4774 0.9960 + 9697TIP3 OH283713 1.252 9.355 8.712 0.2964 -0.0387 0.3172 + 9697TIP3 H183714 1.334 9.332 8.755 0.6967 -1.2583 -1.0180 + 9697TIP3 H283715 1.275 9.360 8.619 -0.3122 3.4667 0.2284 + 9698TIP3 OH283716 1.182 2.052 10.899 -0.2660 -0.5278 0.0322 + 9698TIP3 H183717 1.274 2.032 10.880 -0.3680 -1.0202 0.0478 + 9698TIP3 H283718 1.179 2.148 10.903 -0.1232 -0.4178 -1.8651 + 9699TIP3 OH283719 6.305 5.005 10.231 -0.5778 -0.0951 0.1990 + 9699TIP3 H183720 6.394 4.983 10.205 -0.4705 1.2560 -0.6818 + 9699TIP3 H283721 6.250 4.962 10.165 -0.4370 1.0667 -0.7048 + 9700TIP3 OH283722 8.644 0.925 14.441 0.4432 -0.1719 -0.6845 + 9700TIP3 H183723 8.720 0.983 14.442 0.0184 0.3936 -0.8559 + 9700TIP3 H283724 8.639 0.891 14.531 2.3511 -2.1698 -1.2377 + 9701TIP3 OH283725 11.391 9.819 14.291 0.1927 -0.1712 -0.2505 + 9701TIP3 H183726 11.407 9.797 14.199 0.5659 -2.6948 0.3521 + 9701TIP3 H283727 11.479 9.827 14.329 0.0826 2.6228 -0.4196 + 9702TIP3 OH283728 5.136 10.600 11.742 -0.2298 0.4174 -0.4903 + 9702TIP3 H183729 5.104 10.628 11.657 1.7124 -0.1710 -1.4711 + 9702TIP3 H283730 5.142 10.504 11.735 -2.2019 0.1219 1.1249 + 9703TIP3 OH283731 6.477 0.174 8.515 -0.3363 -0.5842 -0.1197 + 9703TIP3 H183732 6.511 0.089 8.488 2.4288 -0.5409 2.6902 + 9703TIP3 H283733 6.439 0.159 8.601 0.4059 1.0369 0.5261 + 9704TIP3 OH283734 8.305 0.432 14.742 -0.1977 -0.5576 0.2017 + 9704TIP3 H183735 8.387 0.469 14.709 -1.3858 0.0452 -2.3426 + 9704TIP3 H283736 8.324 0.339 14.756 1.3523 -0.1037 1.3781 + 9705TIP3 OH283737 8.342 7.729 9.109 0.0597 -0.1134 0.0692 + 9705TIP3 H183738 8.331 7.812 9.064 1.0099 0.6917 1.2369 + 9705TIP3 H283739 8.304 7.743 9.196 0.4869 -0.7912 0.3814 + 9706TIP3 OH283740 9.441 9.897 13.556 0.1915 -0.5409 -0.1230 + 9706TIP3 H183741 9.369 9.947 13.593 -0.3685 -2.1931 1.1644 + 9706TIP3 H283742 9.471 9.841 13.628 1.7678 -0.9650 -1.0568 + 9707TIP3 OH283743 0.889 7.996 13.500 0.3752 -0.2631 0.4005 + 9707TIP3 H183744 0.806 7.967 13.463 1.0339 -0.4948 -0.9803 + 9707TIP3 H283745 0.865 8.052 13.574 -0.9940 -0.4960 0.1486 + 9708TIP3 OH283746 6.553 3.752 8.814 0.2947 -0.5719 0.1655 + 9708TIP3 H183747 6.504 3.826 8.848 0.9190 0.5969 -1.3449 + 9708TIP3 H283748 6.595 3.713 8.891 -2.1134 -0.9929 1.3427 + 9709TIP3 OH283749 6.144 5.790 14.946 -0.0834 -0.0258 -0.4442 + 9709TIP3 H183750 6.111 5.745 14.868 -0.3412 1.1651 -1.0461 + 9709TIP3 H283751 6.069 5.843 14.976 0.8664 1.8147 -1.1436 + 9710TIP3 OH283752 11.586 8.006 9.994 0.5188 0.2157 0.0651 + 9710TIP3 H183753 11.527 8.058 9.940 1.6002 1.8689 0.4086 + 9710TIP3 H283754 11.594 7.923 9.947 -0.9430 0.4783 -0.7121 + 9711TIP3 OH283755 11.363 9.911 8.610 0.4708 0.5896 -0.5082 + 9711TIP3 H183756 11.378 9.843 8.677 -1.4453 -0.8196 -1.4148 + 9711TIP3 H283757 11.355 9.992 8.660 -3.1437 -0.7092 1.3466 + 9712TIP3 OH283758 8.272 10.763 11.054 -0.2756 -0.2032 -0.2520 + 9712TIP3 H183759 8.323 10.801 10.983 -0.0019 -0.0642 0.0189 + 9712TIP3 H283760 8.326 10.775 11.132 -1.5164 1.7082 0.4037 + 9713TIP3 OH283761 7.446 1.274 9.279 0.3637 0.2166 0.4594 + 9713TIP3 H183762 7.393 1.234 9.210 0.6370 1.8766 -0.7931 + 9713TIP3 H283763 7.408 1.242 9.361 -1.1878 -0.3343 -0.4346 + 9714TIP3 OH283764 10.387 1.635 13.829 0.5123 -0.6453 0.3932 + 9714TIP3 H183765 10.297 1.626 13.796 1.1013 -1.2381 -1.1107 + 9714TIP3 H283766 10.392 1.570 13.900 -0.3296 -0.3924 0.7019 + 9715TIP3 OH283767 11.467 2.675 11.516 -0.2552 0.4100 0.2117 + 9715TIP3 H183768 11.407 2.625 11.571 0.7435 0.0862 1.0495 + 9715TIP3 H283769 11.545 2.688 11.571 -0.3338 2.5858 -0.1000 + 9716TIP3 OH283770 4.508 4.392 12.153 -0.0439 -0.5006 0.2373 + 9716TIP3 H183771 4.484 4.424 12.240 1.4280 -1.4218 1.0224 + 9716TIP3 H283772 4.478 4.301 12.152 -1.5301 -0.0318 -0.8619 + 9717TIP3 OH283773 3.087 5.227 14.318 0.0742 -0.4421 0.5320 + 9717TIP3 H183774 3.115 5.186 14.237 -0.8052 0.5863 -0.3343 + 9717TIP3 H283775 2.992 5.225 14.315 -0.0521 2.2831 0.0543 + 9718TIP3 OH283776 11.187 0.080 10.806 0.0048 0.1593 0.6353 + 9718TIP3 H183777 11.272 0.079 10.764 0.9108 -1.9681 2.2819 + 9718TIP3 H283778 11.163 0.172 10.812 0.2863 0.6425 -3.3810 + 9719TIP3 OH283779 4.423 7.900 10.312 0.4908 -0.0377 -0.2506 + 9719TIP3 H183780 4.490 7.961 10.284 1.8707 -0.8687 1.1056 + 9719TIP3 H283781 4.468 7.839 10.370 -1.5490 -0.2733 1.2105 + 9720TIP3 OH283782 10.529 4.349 10.955 0.0866 0.7395 0.6225 + 9720TIP3 H183783 10.591 4.317 11.021 -0.7345 -0.7479 0.7206 + 9720TIP3 H283784 10.452 4.375 11.005 -0.8271 -1.0939 0.2500 + 9721TIP3 OH283785 9.157 6.855 10.324 -0.6409 -0.2238 0.0242 + 9721TIP3 H183786 9.077 6.817 10.359 -1.1803 0.5892 -0.2964 + 9721TIP3 H283787 9.129 6.906 10.249 0.1836 0.0526 -0.1083 + 9722TIP3 OH283788 2.247 2.043 7.530 0.2749 0.6059 -0.1685 + 9722TIP3 H183789 2.261 1.955 7.495 -0.3440 0.1074 0.7774 + 9722TIP3 H283790 2.317 2.096 7.491 0.9278 -0.3990 -0.4122 + 9723TIP3 OH283791 3.334 6.692 9.023 0.0001 -0.0532 0.0893 + 9723TIP3 H183792 3.344 6.688 9.118 2.2284 2.0643 0.0252 + 9723TIP3 H283793 3.335 6.785 9.002 -2.9915 -0.3390 -1.8564 + 9724TIP3 OH283794 6.328 7.584 10.702 0.2546 0.0777 0.1566 + 9724TIP3 H183795 6.239 7.563 10.676 0.2945 0.3893 -0.2432 + 9724TIP3 H283796 6.320 7.622 10.789 0.3319 -3.1374 1.7090 + 9725TIP3 OH283797 0.702 3.995 7.520 0.0529 -0.1263 -0.3638 + 9725TIP3 H183798 0.632 4.047 7.482 0.6753 0.2584 -1.0045 + 9725TIP3 H283799 0.665 3.908 7.532 -0.4404 -0.0009 -0.9698 + 9726TIP3 OH283800 10.992 9.462 14.413 -0.1601 -0.6774 -0.1227 + 9726TIP3 H183801 10.964 9.502 14.332 2.1491 -1.3173 -1.3334 + 9726TIP3 H283802 10.970 9.369 14.404 1.5747 -1.0618 -0.8025 + 9727TIP3 OH283803 0.147 8.517 14.718 -0.2158 0.2032 -0.2396 + 9727TIP3 H183804 0.200 8.461 14.775 -0.6172 2.5854 2.6993 + 9727TIP3 H283805 0.056 8.492 14.737 -0.3529 1.0016 0.1882 + 9728TIP3 OH283806 10.578 0.206 10.115 0.1506 -0.0589 -0.6208 + 9728TIP3 H183807 10.586 0.205 10.211 0.0671 1.6566 -0.5689 + 9728TIP3 H283808 10.528 0.127 10.095 1.8134 -1.4824 0.5609 + 9729TIP3 OH283809 7.575 10.917 11.780 -0.5239 -0.5039 -0.4898 + 9729TIP3 H183810 7.597 10.962 11.862 1.7708 -0.1126 -1.2371 + 9729TIP3 H283811 7.621 10.834 11.786 -1.3283 -0.9894 -0.8990 + 9730TIP3 OH283812 6.024 5.467 13.854 -0.2482 0.3543 -0.0002 + 9730TIP3 H183813 6.019 5.562 13.843 -1.3270 0.0769 -2.9769 + 9730TIP3 H283814 6.075 5.437 13.779 -1.2893 -1.5344 -0.0158 + 9731TIP3 OH283815 4.455 0.388 14.384 0.5317 -0.0490 0.4942 + 9731TIP3 H183816 4.451 0.452 14.456 1.5939 -1.3136 1.7397 + 9731TIP3 H283817 4.428 0.305 14.424 2.8509 -1.1526 -0.0656 + 9732TIP3 OH283818 0.379 0.458 11.027 -0.2303 0.1935 -0.1537 + 9732TIP3 H183819 0.358 0.482 10.937 0.0437 -0.8520 -0.5202 + 9732TIP3 H283820 0.465 0.496 11.042 -1.6255 3.1900 0.8340 + 9733TIP3 OH283821 11.123 1.913 13.200 -0.2826 -0.3638 -0.9393 + 9733TIP3 H183822 11.144 1.937 13.290 -0.8836 0.1471 -0.9304 + 9733TIP3 H283823 11.202 1.936 13.151 0.2285 -1.0940 -0.4789 + 9734TIP3 OH283824 6.999 1.963 10.543 -0.7005 0.8401 0.3049 + 9734TIP3 H183825 7.049 1.888 10.574 0.0916 2.3819 3.0375 + 9734TIP3 H283826 6.908 1.941 10.563 -0.4765 0.5862 1.0626 + 9735TIP3 OH283827 1.175 9.345 9.992 0.2186 0.3684 -0.0046 + 9735TIP3 H183828 1.267 9.372 10.001 0.8232 -1.3330 -0.6557 + 9735TIP3 H283829 1.125 9.426 10.006 1.8693 1.6644 -1.0961 + 9736TIP3 OH283830 6.452 11.158 12.180 0.3365 -0.0631 0.1851 + 9736TIP3 H183831 6.542 11.187 12.164 0.9559 -0.7609 2.0423 + 9736TIP3 H283832 6.422 11.126 12.095 1.9285 -0.0246 -0.4375 + 9737TIP3 OH283833 7.527 5.042 9.552 -0.8780 -0.4541 -0.1869 + 9737TIP3 H183834 7.454 5.003 9.600 -1.6155 -0.3119 -1.1772 + 9737TIP3 H283835 7.591 4.971 9.543 -1.3567 -0.8795 -0.2597 + 9738TIP3 OH283836 2.079 1.109 7.740 0.0163 0.4421 0.0323 + 9738TIP3 H183837 2.153 1.052 7.760 0.4413 1.1399 0.4948 + 9738TIP3 H283838 2.004 1.067 7.781 0.3828 0.3860 0.6636 + 9739TIP3 OH283839 3.863 5.816 11.249 -0.3864 -0.1962 -0.0768 + 9739TIP3 H183840 3.954 5.824 11.277 -0.2426 0.7952 -0.7463 + 9739TIP3 H283841 3.841 5.724 11.261 0.3349 -0.2212 1.1911 + 9740TIP3 OH283842 1.330 2.648 10.273 0.1241 0.6265 0.4047 + 9740TIP3 H183843 1.269 2.598 10.219 0.9542 -0.9473 0.8739 + 9740TIP3 H283844 1.274 2.710 10.320 -1.4650 -1.9099 2.1519 + 9741TIP3 OH283845 4.997 1.309 7.628 0.1797 -0.3913 -0.1048 + 9741TIP3 H183846 5.077 1.358 7.609 -0.1190 -0.2803 -1.1594 + 9741TIP3 H283847 4.959 1.291 7.542 0.2893 -2.5011 0.2317 + 9742TIP3 OH283848 4.235 6.340 14.101 -0.3397 -0.1429 -0.0182 + 9742TIP3 H183849 4.193 6.406 14.045 -1.0842 -1.2648 -0.8187 + 9742TIP3 H283850 4.179 6.336 14.179 -0.2463 0.2194 0.0716 + 9743TIP3 OH283851 1.724 4.779 14.387 0.4626 0.4961 0.5513 + 9743TIP3 H183852 1.634 4.808 14.373 0.2818 0.4688 1.5467 + 9743TIP3 H283853 1.772 4.810 14.311 -0.4602 0.1983 -0.1665 + 9744TIP3 OH283854 8.844 2.469 9.603 -0.3351 -0.1525 0.1768 + 9744TIP3 H183855 8.790 2.502 9.531 1.4876 -0.3964 -1.3701 + 9744TIP3 H283856 8.866 2.380 9.577 -1.6819 -1.1703 2.2728 + 9745TIP3 OH283857 10.946 4.853 9.644 -0.8685 -0.1135 -0.2904 + 9745TIP3 H183858 11.015 4.914 9.669 0.0555 -1.1815 -0.1457 + 9745TIP3 H283859 10.990 4.767 9.642 -1.8138 -0.5960 -1.7574 + 9746TIP3 OH283860 9.785 7.331 12.226 0.6469 0.1055 -0.6534 + 9746TIP3 H183861 9.732 7.365 12.154 0.7670 3.5915 0.7063 + 9746TIP3 H283862 9.721 7.291 12.286 -0.5586 3.6464 0.6376 + 9747TIP3 OH283863 0.219 8.735 14.251 0.6300 -0.0191 -0.0914 + 9747TIP3 H183864 0.200 8.800 14.184 -3.1299 -0.7208 0.0951 + 9747TIP3 H283865 0.220 8.651 14.205 -1.9577 -0.5048 0.5946 + 9748TIP3 OH283866 4.006 11.141 12.534 -0.3891 0.5275 0.1163 + 9748TIP3 H183867 4.080 11.199 12.550 -0.3673 0.2005 1.2835 + 9748TIP3 H283868 3.975 11.117 12.621 -2.2278 1.0905 -0.3461 + 9749TIP3 OH283869 1.899 3.932 9.363 0.3513 -0.3374 0.4560 + 9749TIP3 H183870 1.856 4.016 9.376 -0.6552 -0.9894 1.5917 + 9749TIP3 H283871 1.831 3.874 9.329 1.1614 -0.5920 -0.8353 + 9750TIP3 OH283872 3.617 1.756 11.022 -0.1647 -0.1792 0.3448 + 9750TIP3 H183873 3.593 1.745 11.114 -0.8906 -0.1987 0.1641 + 9750TIP3 H283874 3.705 1.794 11.024 -0.2706 0.0462 1.0482 + 9751TIP3 OH283875 11.261 2.169 8.250 0.3365 0.3708 -0.1456 + 9751TIP3 H183876 11.309 2.114 8.313 2.1635 1.5245 -0.4378 + 9751TIP3 H283877 11.216 2.107 8.193 1.6838 -0.8158 0.0165 + 9752TIP3 OH283878 4.123 2.182 12.401 0.3314 0.3466 0.3227 + 9752TIP3 H183879 4.169 2.205 12.483 -0.9260 0.7864 0.9253 + 9752TIP3 H283880 4.159 2.243 12.336 -0.6815 1.9669 1.2064 + 9753TIP3 OH283881 7.773 5.696 7.656 0.1185 0.2378 0.2508 + 9753TIP3 H183882 7.840 5.755 7.691 1.3021 -0.5482 -0.6332 + 9753TIP3 H283883 7.760 5.631 7.726 -2.1479 2.1645 1.7969 + 9754TIP3 OH283884 11.335 0.906 14.338 -0.0375 0.4802 0.4430 + 9754TIP3 H183885 11.299 0.883 14.252 -0.1981 1.3545 0.2626 + 9754TIP3 H283886 11.274 0.869 14.401 0.4479 -0.7746 0.2058 + 9755TIP3 OH283887 0.995 3.859 8.980 -0.0272 0.0769 0.4485 + 9755TIP3 H183888 0.975 3.821 9.066 -0.8903 -1.9610 -0.5848 + 9755TIP3 H283889 1.055 3.932 9.000 1.5094 -1.6188 2.6395 + 9756TIP3 OH283890 9.704 1.732 7.774 -0.1361 -0.5488 -0.1516 + 9756TIP3 H183891 9.772 1.779 7.822 1.0853 -2.2078 -0.1737 + 9756TIP3 H283892 9.625 1.783 7.788 0.5852 0.0617 1.9920 + 9757TIP3 OH283893 2.744 3.177 14.052 0.1777 -0.0342 -0.2502 + 9757TIP3 H183894 2.689 3.245 14.090 -0.4632 -0.2932 -0.6888 + 9757TIP3 H283895 2.799 3.147 14.124 -0.7248 -0.2278 0.3708 + 9758TIP3 OH283896 10.524 2.790 9.998 -0.2851 0.3341 0.0086 + 9758TIP3 H183897 10.472 2.735 10.056 0.0220 -0.0047 -0.0384 + 9758TIP3 H283898 10.585 2.730 9.955 -0.6451 0.5469 -0.8212 + 9759TIP3 OH283899 5.038 0.280 10.848 0.2079 -0.5837 -0.0513 + 9759TIP3 H183900 5.076 0.259 10.933 0.6334 0.8005 0.1130 + 9759TIP3 H283901 5.096 0.237 10.785 1.3248 0.4358 0.2569 + 9760TIP3 OH283902 0.062 4.400 14.524 0.3924 0.0133 0.0747 + 9760TIP3 H183903 0.105 4.464 14.466 -2.2693 2.8694 0.9569 + 9760TIP3 H283904 0.130 4.376 14.587 1.5194 2.1661 -0.2032 + 9761TIP3 OH283905 9.070 4.523 9.444 0.2664 0.2291 0.4221 + 9761TIP3 H183906 9.002 4.587 9.464 -1.1843 -0.8742 -0.7831 + 9761TIP3 H283907 9.144 4.549 9.499 -1.0585 1.5532 1.6663 + 9762TIP3 OH283908 5.022 7.188 12.027 -0.1541 -0.0920 -0.3949 + 9762TIP3 H183909 5.021 7.283 12.014 -2.7260 0.0364 0.2410 + 9762TIP3 H283910 4.950 7.156 11.973 -1.0522 -1.3204 1.4189 + 9763TIP3 OH283911 8.190 0.264 9.395 0.0379 -0.4841 -0.1518 + 9763TIP3 H183912 8.228 0.205 9.330 -0.5631 -0.6862 -0.3280 + 9763TIP3 H283913 8.110 0.296 9.354 0.2575 0.3005 0.0286 + 9764TIP3 OH283914 8.815 11.018 8.514 -0.6216 0.1385 0.0830 + 9764TIP3 H183915 8.799 10.930 8.479 0.1929 -0.1167 0.3448 + 9764TIP3 H283916 8.767 11.020 8.597 1.5946 -1.0483 1.4723 + 9765TIP3 OH283917 5.886 2.194 7.650 0.5904 -0.1340 0.1758 + 9765TIP3 H183918 5.793 2.218 7.651 1.1885 2.6750 -0.8808 + 9765TIP3 H283919 5.932 2.278 7.650 3.0831 -1.3614 -1.6398 + 9766TIP3 OH283920 8.906 7.170 10.735 -0.0630 0.1034 0.3708 + 9766TIP3 H183921 8.927 7.089 10.782 -0.1762 0.7403 1.5641 + 9766TIP3 H283922 8.821 7.153 10.695 1.0632 -1.2685 -1.5939 + 9767TIP3 OH283923 11.039 2.230 9.339 0.4345 -0.5193 0.3849 + 9767TIP3 H183924 10.962 2.282 9.316 1.1652 -0.2742 -1.7334 + 9767TIP3 H283925 11.112 2.292 9.336 1.0390 -1.2379 -0.0744 + 9768TIP3 OH283926 7.640 11.318 8.262 -0.4260 0.1830 -0.4885 + 9768TIP3 H183927 7.608 11.369 8.336 -2.0073 -1.9073 0.3641 + 9768TIP3 H283928 7.733 11.305 8.280 -0.5177 0.7945 0.4583 + 9769TIP3 OH283929 5.910 3.671 8.927 -0.0801 0.1137 0.0990 + 9769TIP3 H183930 5.977 3.608 8.901 -0.3978 -0.1566 -0.0722 + 9769TIP3 H283931 5.839 3.618 8.962 0.5886 0.4996 2.1520 + 9770TIP3 OH283932 2.124 8.970 12.528 0.3164 -0.4361 0.8397 + 9770TIP3 H183933 2.214 9.000 12.535 1.0551 -2.6796 2.0355 + 9770TIP3 H283934 2.077 9.017 12.598 1.0314 -0.7400 1.5337 + 9771TIP3 OH283935 1.012 10.818 8.994 0.0884 0.0266 -0.3537 + 9771TIP3 H183936 0.964 10.900 8.988 -0.2736 -0.2473 -1.9507 + 9771TIP3 H283937 0.959 10.756 8.942 1.7195 -0.4950 -1.4951 + 9772TIP3 OH283938 0.291 5.220 7.851 -0.2771 -0.1125 0.0773 + 9772TIP3 H183939 0.371 5.175 7.825 0.9701 1.5673 0.7752 + 9772TIP3 H283940 0.228 5.198 7.783 0.5223 -2.0906 -0.0933 + 9773TIP3 OH283941 7.072 0.461 14.057 0.1609 -0.1633 0.3749 + 9773TIP3 H183942 7.110 0.403 13.991 0.2890 -1.3486 1.4590 + 9773TIP3 H283943 6.986 0.485 14.021 -0.1103 -1.4392 0.1468 + 9774TIP3 OH283944 3.550 2.791 11.895 0.0081 0.1091 0.2342 + 9774TIP3 H183945 3.567 2.712 11.844 0.5134 -0.1530 0.8072 + 9774TIP3 H283946 3.590 2.862 11.843 -0.1406 -0.0515 -0.1042 + 9775TIP3 OH283947 5.536 2.347 7.041 0.2348 -0.5129 0.3231 + 9775TIP3 H183948 5.462 2.292 7.065 -0.0340 0.0931 0.8911 + 9775TIP3 H283949 5.591 2.349 7.119 2.1450 -2.9593 -0.8012 + 9776TIP3 OH283950 6.270 0.594 9.560 -0.5454 0.3559 0.0604 + 9776TIP3 H183951 6.264 0.599 9.656 1.4800 0.9805 0.1929 + 9776TIP3 H283952 6.253 0.502 9.540 -0.1752 0.0468 1.1007 + 9777TIP3 OH283953 1.907 2.607 7.715 0.2780 0.4230 0.0808 + 9777TIP3 H183954 1.989 2.613 7.666 -0.7788 0.3699 -1.7664 + 9777TIP3 H283955 1.935 2.586 7.805 2.2555 -0.0409 -0.5868 + 9778TIP3 OH283956 10.850 6.680 10.108 0.6105 0.7274 0.2298 + 9778TIP3 H183957 10.762 6.683 10.145 0.4015 -0.0704 -0.1797 + 9778TIP3 H283958 10.837 6.684 10.013 0.9528 -0.1086 0.1335 + 9779TIP3 OH283959 11.319 10.614 8.694 0.5234 -0.0248 -0.2001 + 9779TIP3 H183960 11.291 10.703 8.715 -0.9961 -0.6996 0.8818 + 9779TIP3 H283961 11.315 10.609 8.598 0.6055 1.0571 -0.2670 + 9780TIP3 OH283962 5.397 4.848 8.951 -0.4469 -0.4326 -0.3773 + 9780TIP3 H183963 5.372 4.820 9.039 -0.1576 1.5168 0.3929 + 9780TIP3 H283964 5.467 4.789 8.925 1.8321 0.9658 2.1463 + 9781TIP3 OH283965 1.284 4.608 14.280 -0.3455 -0.0700 -0.0476 + 9781TIP3 H183966 1.329 4.684 14.316 -1.0694 0.8005 -0.9078 + 9781TIP3 H283967 1.312 4.605 14.188 -1.2680 -0.0759 -0.3453 + 9782TIP3 OH283968 9.379 9.794 9.607 -0.1785 0.1682 -0.4092 + 9782TIP3 H183969 9.386 9.865 9.543 0.9191 -0.2614 -0.7987 + 9782TIP3 H283970 9.469 9.780 9.637 -0.5485 -0.2382 0.5786 + 9783TIP3 OH283971 10.302 0.391 10.975 0.0995 -0.4851 -0.2173 + 9783TIP3 H183972 10.364 0.346 11.033 -0.1687 -1.5955 -0.7721 + 9783TIP3 H283973 10.228 0.412 11.031 1.3626 1.8351 0.7294 + 9784TIP3 OH283974 9.924 1.745 13.824 0.8729 0.2564 0.0466 + 9784TIP3 H183975 9.928 1.688 13.900 1.1379 1.4344 0.9443 + 9784TIP3 H283976 9.996 1.807 13.837 -0.1835 1.5880 -0.2343 + 9785TIP3 OH283977 9.838 1.798 10.771 0.1523 -0.2349 -0.4296 + 9785TIP3 H183978 9.812 1.853 10.697 -4.1723 -0.9465 0.2862 + 9785TIP3 H283979 9.843 1.709 10.734 -1.5871 -0.5259 -0.0603 + 9786TIP3 OH283980 1.646 2.469 8.367 0.6308 -0.1379 -0.3403 + 9786TIP3 H183981 1.599 2.521 8.302 1.0370 -0.5861 -1.0034 + 9786TIP3 H283982 1.723 2.522 8.388 -0.0081 0.4804 0.5606 + 9787TIP3 OH283983 10.769 8.743 13.116 0.0585 0.0379 -0.7554 + 9787TIP3 H183984 10.777 8.838 13.127 2.9908 -0.0678 -1.1548 + 9787TIP3 H283985 10.725 8.713 13.195 -0.2648 1.6521 -0.2808 + 9788TIP3 OH283986 4.384 3.856 12.106 0.1218 0.4566 -0.6491 + 9788TIP3 H183987 4.313 3.889 12.052 -0.2773 0.1611 -0.3130 + 9788TIP3 H283988 4.463 3.893 12.067 -0.2222 0.8764 -0.9597 + 9789TIP3 OH283989 0.693 7.871 9.361 0.5226 -0.5389 0.3690 + 9789TIP3 H183990 0.660 7.804 9.422 -2.2108 0.9129 0.6509 + 9789TIP3 H283991 0.673 7.954 9.404 0.2295 0.4938 -1.6627 + 9790TIP3 OH283992 10.090 0.662 8.236 0.0637 0.2867 -0.6290 + 9790TIP3 H183993 10.050 0.592 8.288 -1.7371 1.6099 -0.1443 + 9790TIP3 H283994 10.147 0.709 8.297 -1.2082 1.1727 -0.0929 + 9791TIP3 OH283995 2.300 2.815 11.958 -0.5816 -0.0031 0.0643 + 9791TIP3 H183996 2.362 2.767 11.904 -1.5920 -0.5071 -0.6892 + 9791TIP3 H283997 2.254 2.873 11.896 -1.2323 -0.0343 0.5059 + 9792TIP3 OH283998 5.711 7.166 9.919 -0.1843 -0.1690 0.0618 + 9792TIP3 H183999 5.724 7.167 10.014 3.0330 -1.2488 -0.2409 + 9792TIP3 H284000 5.650 7.239 9.902 0.1593 0.8733 2.8094 + 9793TIP3 OH284001 0.398 5.886 9.995 -0.7319 -0.4909 -0.8642 + 9793TIP3 H184002 0.423 5.978 10.005 0.4882 -0.7297 -1.4123 + 9793TIP3 H284003 0.330 5.871 10.060 0.6314 0.2306 0.7945 + 9794TIP3 OH284004 5.426 6.365 8.162 0.0428 -0.0543 -0.1186 + 9794TIP3 H184005 5.333 6.385 8.151 -0.3612 -1.0399 1.2475 + 9794TIP3 H284006 5.431 6.270 8.151 0.3387 -0.4725 2.7547 + 9795TIP3 OH284007 5.951 4.335 11.637 0.5056 0.3446 -0.5176 + 9795TIP3 H184008 5.980 4.300 11.553 -0.8453 -0.6209 -0.6045 + 9795TIP3 H284009 5.857 4.350 11.626 0.1969 -0.3099 0.9765 + 9796TIP3 OH284010 3.106 7.060 15.322 0.0286 -0.0390 0.2995 + 9796TIP3 H184011 3.087 7.009 15.401 0.3537 -0.5959 0.0251 + 9796TIP3 H284012 3.044 7.025 15.257 -1.3499 1.5060 0.7189 + 9797TIP3 OH284013 9.178 0.403 11.521 0.1239 0.1170 -0.5491 + 9797TIP3 H184014 9.150 0.488 11.555 -2.5211 -1.0264 0.3909 + 9797TIP3 H284015 9.236 0.368 11.588 1.2233 1.1372 -0.9374 + 9798TIP3 OH284016 5.102 3.629 12.410 -0.3159 0.7590 -0.8072 + 9798TIP3 H184017 5.055 3.699 12.365 -2.2550 0.1331 0.0924 + 9798TIP3 H284018 5.037 3.592 12.470 1.3313 -0.2807 0.4295 + 9799TIP3 OH284019 7.075 6.962 10.500 -0.2082 -0.9369 -0.6150 + 9799TIP3 H184020 7.117 7.008 10.573 -1.9315 0.5615 -0.4823 + 9799TIP3 H284021 7.024 6.892 10.542 -0.7129 -0.4592 -0.4180 + 9800TIP3 OH284022 7.451 1.423 8.819 -0.1220 0.0317 -0.2042 + 9800TIP3 H184023 7.451 1.333 8.853 -0.1620 -0.7905 -2.2637 + 9800TIP3 H284024 7.363 1.435 8.784 -0.6166 1.4655 1.3883 + 9801TIP3 OH284025 3.541 8.278 10.075 0.0404 -0.5545 -0.6399 + 9801TIP3 H184026 3.625 8.307 10.040 1.8847 -2.4139 1.8064 + 9801TIP3 H284027 3.523 8.338 10.147 -0.7482 -0.1876 -1.1290 + 9802TIP3 OH284028 9.732 4.212 8.328 -0.2753 0.5522 -0.2903 + 9802TIP3 H184029 9.781 4.131 8.313 -1.2277 0.1189 -1.1248 + 9802TIP3 H284030 9.669 4.190 8.396 -2.5487 -0.3223 -2.5462 + 9803TIP3 OH284031 4.982 10.138 10.312 0.2324 0.1585 0.6907 + 9803TIP3 H184032 4.934 10.059 10.286 -0.7553 1.4211 -1.6547 + 9803TIP3 H284033 5.064 10.134 10.262 -1.0571 1.9124 -1.7652 + 9804TIP3 OH284034 10.812 1.801 10.740 0.5302 -0.6571 0.1399 + 9804TIP3 H184035 10.857 1.790 10.824 -0.6059 1.2994 1.0638 + 9804TIP3 H284036 10.737 1.857 10.760 0.7285 0.6310 -2.3591 + 9805TIP3 OH284037 1.408 6.812 9.970 0.1076 0.2658 -0.2916 + 9805TIP3 H184038 1.401 6.790 9.877 -0.0025 -0.1600 -0.1870 + 9805TIP3 H284039 1.412 6.727 10.015 1.9301 0.4407 -0.0323 + 9806TIP3 OH284040 4.345 3.783 9.424 0.0982 0.1548 0.5556 + 9806TIP3 H184041 4.422 3.737 9.457 -0.4812 -1.2614 0.0058 + 9806TIP3 H284042 4.275 3.759 9.484 -0.0861 0.8455 0.6281 + 9807TIP3 OH284043 3.342 9.628 9.934 0.0705 0.0505 -0.3327 + 9807TIP3 H184044 3.369 9.561 9.872 -0.2732 0.5496 -1.0359 + 9807TIP3 H284045 3.383 9.709 9.902 1.0797 0.0676 0.9016 + 9808TIP3 OH284046 8.403 0.447 7.442 0.1711 0.5940 -0.2720 + 9808TIP3 H184047 8.395 0.387 7.368 0.7749 1.8880 -1.4481 + 9808TIP3 H284048 8.497 0.460 7.453 0.1364 -0.2399 1.3258 + 9809TIP3 OH284049 11.094 3.285 13.546 0.4135 0.0635 -0.9786 + 9809TIP3 H184050 11.117 3.360 13.490 -0.0205 -0.2083 -1.5338 + 9809TIP3 H284051 11.175 3.235 13.553 0.1629 -0.6169 -2.4954 + 9810TIP3 OH284052 4.759 5.174 10.825 -0.6353 0.2066 -0.0630 + 9810TIP3 H184053 4.740 5.175 10.919 0.1395 -1.6611 0.1401 + 9810TIP3 H284054 4.752 5.266 10.799 0.1041 0.9050 2.0135 + 9811TIP3 OH284055 8.736 6.517 9.998 0.5364 0.0619 0.8623 + 9811TIP3 H184056 8.825 6.551 9.988 0.6771 -0.7936 -1.4225 + 9811TIP3 H284057 8.743 6.425 9.973 -0.7955 -0.2995 1.7581 + 9812TIP3 OH284058 8.787 8.984 7.716 -0.3577 0.0078 -0.0679 + 9812TIP3 H184059 8.706 8.942 7.743 -0.0082 -1.5922 -1.3495 + 9812TIP3 H284060 8.771 9.010 7.625 0.3619 0.2296 -0.1360 + 9813TIP3 OH284061 1.326 3.202 13.630 0.4893 0.0537 0.7964 + 9813TIP3 H184062 1.419 3.184 13.639 0.3628 -0.1436 1.8119 + 9813TIP3 H284063 1.318 3.297 13.638 0.5059 -0.0146 1.7088 + 9814TIP3 OH284064 10.027 7.592 14.273 -0.0490 0.1099 0.0151 + 9814TIP3 H184065 10.073 7.511 14.252 2.3082 1.1409 0.7767 + 9814TIP3 H284066 10.056 7.654 14.207 -0.8793 0.6400 0.1366 + 9815TIP3 OH284067 8.669 6.132 12.983 0.9176 0.1025 -0.0259 + 9815TIP3 H184068 8.612 6.209 12.988 -1.6355 -1.2423 -3.7961 + 9815TIP3 H284069 8.646 6.081 13.061 -2.7215 0.0009 -0.9884 + 9816TIP3 OH284070 8.244 9.764 11.639 -0.2076 -0.7239 0.0272 + 9816TIP3 H184071 8.258 9.720 11.556 0.5384 -1.5587 0.5856 + 9816TIP3 H284072 8.321 9.819 11.651 0.0987 -1.2499 0.5537 + 9817TIP3 OH284073 3.051 5.414 8.691 -0.0506 -0.1862 -0.2592 + 9817TIP3 H184074 3.095 5.365 8.760 1.2675 1.1617 -0.0969 + 9817TIP3 H284075 3.102 5.395 8.612 -1.0808 -1.0870 -0.7515 + 9818TIP3 OH284076 2.756 6.504 12.311 -0.0034 0.2005 0.0320 + 9818TIP3 H184077 2.716 6.551 12.238 -0.6705 -0.7966 -0.2646 + 9818TIP3 H284078 2.683 6.461 12.355 0.3198 1.1587 1.5894 + 9819TIP3 OH284079 0.155 3.602 11.220 0.5952 -0.0256 0.8949 + 9819TIP3 H184080 0.109 3.589 11.137 -0.6311 -0.7163 1.6573 + 9819TIP3 H284081 0.219 3.671 11.200 0.9215 -0.7613 -0.8275 + 9820TIP3 OH284082 1.273 3.037 12.287 0.1196 -0.7944 -0.5231 + 9820TIP3 H184083 1.286 2.960 12.342 -0.6095 -0.6005 -0.0625 + 9820TIP3 H284084 1.190 3.075 12.318 -0.9166 -1.3034 -2.5010 + 9821TIP3 OH284085 10.893 0.815 14.264 -0.3769 0.3284 -0.2043 + 9821TIP3 H184086 10.962 0.809 14.197 -0.2751 -0.7916 -0.0192 + 9821TIP3 H284087 10.812 0.821 14.213 -0.1163 2.9663 -0.4445 + 9822TIP3 OH284088 0.860 9.958 9.679 0.4199 -0.2510 -0.0081 + 9822TIP3 H184089 0.815 10.042 9.677 1.0873 0.0963 -0.9693 + 9822TIP3 H284090 0.790 9.894 9.692 -0.7151 0.0819 -3.5288 + 9823TIP3 OH284091 4.306 10.811 8.842 0.5255 0.7111 1.0249 + 9823TIP3 H184092 4.280 10.721 8.860 -0.0462 0.4509 -0.8705 + 9823TIP3 H284093 4.402 10.810 8.846 0.5303 -0.0243 0.8674 + 9824TIP3 OH284094 2.448 2.518 10.969 0.4650 0.1316 0.4456 + 9824TIP3 H184095 2.366 2.563 10.988 1.0514 0.8821 1.3411 + 9824TIP3 H284096 2.436 2.430 11.004 0.0515 0.2469 0.6008 + 9825TIP3 OH284097 4.645 1.104 11.819 -0.6192 0.0504 -0.4639 + 9825TIP3 H184098 4.578 1.171 11.812 -0.8111 0.2567 2.2680 + 9825TIP3 H284099 4.596 1.022 11.825 -0.4877 -0.0749 -0.9892 + 9826TIP3 OH284100 4.915 8.389 11.584 0.6657 -0.1899 -0.0874 + 9826TIP3 H184101 4.980 8.331 11.544 1.6628 0.6653 0.2660 + 9826TIP3 H284102 4.839 8.383 11.525 1.9513 0.7431 -1.9581 + 9827TIP3 OH284103 8.213 6.898 12.362 -0.0140 0.5926 0.3294 + 9827TIP3 H184104 8.250 6.849 12.288 -0.1304 -0.2877 0.8422 + 9827TIP3 H284105 8.269 6.974 12.370 1.3546 -0.4297 0.7268 + 9828TIP3 OH284106 9.282 2.777 14.934 -0.0443 0.5472 0.2637 + 9828TIP3 H184107 9.356 2.836 14.947 -0.1771 0.6452 0.5660 + 9828TIP3 H284108 9.322 2.690 14.929 0.1368 0.6430 -0.0333 + 9829TIP3 OH284109 0.426 6.658 11.215 -0.1143 0.2599 0.0290 + 9829TIP3 H184110 0.478 6.730 11.251 0.3894 -0.0882 0.0013 + 9829TIP3 H284111 0.335 6.686 11.227 -0.0900 -0.5962 3.2200 + 9830TIP3 OH284112 8.682 7.067 10.619 0.4981 0.2944 -0.3479 + 9830TIP3 H184113 8.635 6.988 10.646 -0.5114 1.0861 0.2972 + 9830TIP3 H284114 8.617 7.137 10.625 1.4699 1.2435 -0.5307 + 9831TIP3 OH284115 10.077 7.645 13.890 -0.7218 -0.0329 -1.0535 + 9831TIP3 H184116 10.103 7.688 13.809 -1.1780 0.0796 -1.1400 + 9831TIP3 H284117 10.069 7.716 13.953 -2.2901 0.1345 -1.4004 + 9832TIP3 OH284118 8.461 2.298 14.204 -0.0528 -0.1468 0.3436 + 9832TIP3 H184119 8.535 2.254 14.245 0.0192 0.9515 1.4619 + 9832TIP3 H284120 8.413 2.228 14.160 1.4060 -0.9407 -0.0518 + 9833TIP3 OH284121 3.570 0.828 9.443 0.4142 -0.4243 0.1758 + 9833TIP3 H184122 3.543 0.807 9.532 -1.1457 -0.6091 -0.3045 + 9833TIP3 H284123 3.524 0.910 9.423 0.7231 -0.3992 -0.4604 + 9834TIP3 OH284124 0.613 5.763 11.742 -0.3678 0.4684 0.3284 + 9834TIP3 H184125 0.519 5.772 11.758 0.0631 2.5326 2.3038 + 9834TIP3 H284126 0.621 5.753 11.647 -2.4903 2.7154 -0.1942 + 9835TIP3 OH284127 0.775 8.972 8.960 0.4635 -0.1310 -0.1135 + 9835TIP3 H184128 0.777 8.878 8.982 3.0047 -0.4651 -1.4541 + 9835TIP3 H284129 0.866 9.000 8.967 -0.1011 2.0182 -0.7471 + 9836TIP3 OH284130 4.207 0.676 13.485 0.0421 0.6874 -0.1035 + 9836TIP3 H184131 4.261 0.750 13.514 -0.6230 0.5788 1.5292 + 9836TIP3 H284132 4.118 0.700 13.510 -0.4382 0.0962 -1.1760 + 9837TIP3 OH284133 2.389 4.646 14.538 -0.1573 -0.4980 -0.0840 + 9837TIP3 H184134 2.296 4.638 14.557 -0.1108 0.1322 0.4483 + 9837TIP3 H284135 2.431 4.588 14.602 -0.1245 0.0707 0.4215 + 9838TIP3 OH284136 4.984 3.261 14.000 -0.0906 0.0295 0.0880 + 9838TIP3 H184137 5.075 3.238 14.022 0.7038 2.3047 -0.5319 + 9838TIP3 H284138 4.973 3.349 14.035 -1.3428 0.6465 -1.7318 + 9839TIP3 OH284139 10.347 10.896 10.392 0.0855 -0.3123 0.1019 + 9839TIP3 H184140 10.291 10.856 10.459 -1.9141 1.1358 -0.5896 + 9839TIP3 H284141 10.358 10.828 10.326 0.4166 -1.1055 0.9473 + 9840TIP3 OH284142 7.727 5.421 13.838 -0.2779 -0.0031 -0.6245 + 9840TIP3 H184143 7.709 5.442 13.747 -1.4064 1.3962 -0.1297 + 9840TIP3 H284144 7.666 5.475 13.887 1.7452 0.8996 1.0535 + 9841TIP3 OH284145 9.349 2.352 11.831 0.2398 -0.2157 0.4561 + 9841TIP3 H184146 9.435 2.315 11.851 1.1095 1.7142 0.5025 + 9841TIP3 H284147 9.367 2.442 11.803 -1.8115 0.4042 0.9261 + 9842TIP3 OH284148 4.235 7.005 11.914 -0.8530 -0.0689 0.2997 + 9842TIP3 H184149 4.313 6.954 11.937 -1.8331 -1.2791 1.0445 + 9842TIP3 H284150 4.199 6.959 11.838 -1.6270 -0.3894 0.8496 + 9843TIP3 OH284151 3.729 2.861 9.491 0.2034 -0.4129 0.5939 + 9843TIP3 H184152 3.718 2.932 9.554 2.0307 0.3737 0.0871 + 9843TIP3 H284153 3.784 2.797 9.536 0.0387 -0.6745 0.4257 + 9844TIP3 OH284154 8.102 2.498 12.455 0.2285 0.6379 -0.2746 + 9844TIP3 H184155 8.099 2.585 12.495 -1.0604 0.2323 0.5956 + 9844TIP3 H284156 8.012 2.465 12.464 0.0133 0.2650 -2.9892 + 9845TIP3 OH284157 6.692 8.275 12.101 -0.3931 -0.3394 -0.3367 + 9845TIP3 H184158 6.742 8.225 12.165 0.0139 -0.5074 -0.7784 + 9845TIP3 H284159 6.750 8.347 12.076 -1.0588 0.5034 0.4660 + 9846TIP3 OH284160 10.671 3.535 12.696 -0.8700 0.4819 -0.5256 + 9846TIP3 H184161 10.622 3.581 12.764 -0.8205 0.4016 -0.4359 + 9846TIP3 H284162 10.700 3.453 12.737 -0.0810 0.8311 -0.3665 + 9847TIP3 OH284163 9.381 5.477 10.604 -0.4667 -0.2716 -0.1198 + 9847TIP3 H184164 9.449 5.410 10.599 -2.2042 -2.1285 -0.3745 + 9847TIP3 H284165 9.385 5.509 10.694 0.5749 -0.5070 -0.0702 + 9848TIP3 OH284166 5.077 1.058 12.634 -0.1380 -0.3154 -0.1082 + 9848TIP3 H184167 5.100 0.967 12.616 -0.4284 -0.8344 1.8993 + 9848TIP3 H284168 5.156 1.107 12.610 -0.4905 -0.8734 -2.6285 + 9849TIP3 OH284169 8.418 2.906 11.691 0.3390 0.4362 -0.5256 + 9849TIP3 H184170 8.414 2.827 11.746 0.4390 0.8502 0.0902 + 9849TIP3 H284171 8.471 2.880 11.615 -0.0785 -0.2418 -0.5913 + 9850TIP3 OH284172 10.594 1.845 12.503 -0.3306 -0.0893 0.0187 + 9850TIP3 H184173 10.654 1.771 12.505 -0.7162 -0.4355 -0.9273 + 9850TIP3 H284174 10.576 1.860 12.410 -0.1645 1.2691 0.1829 + 9851TIP3 OH284175 8.275 3.617 9.493 0.4323 -0.1165 0.8544 + 9851TIP3 H184176 8.345 3.556 9.473 -1.1970 -2.0153 0.6677 + 9851TIP3 H284177 8.202 3.589 9.439 -0.9749 0.8182 2.1852 + 9852TIP3 OH284178 5.284 5.251 10.262 -0.1946 -0.6687 -0.3094 + 9852TIP3 H184179 5.354 5.199 10.223 1.6275 -0.4150 2.3186 + 9852TIP3 H284180 5.281 5.221 10.353 -0.0271 2.7731 0.9627 + 9853TIP3 OH284181 1.031 7.144 14.544 -0.1015 -0.8617 -0.0936 + 9853TIP3 H184182 1.079 7.222 14.516 -0.3676 -1.0219 -1.0330 + 9853TIP3 H284183 1.063 7.126 14.632 -1.7076 1.6841 1.1552 + 9854TIP3 OH284184 10.817 8.235 9.544 0.6861 0.3851 -0.2535 + 9854TIP3 H184185 10.776 8.159 9.584 0.6791 0.4756 -0.0872 + 9854TIP3 H284186 10.856 8.202 9.463 -0.3805 0.4468 -0.8120 + 9855TIP3 OH284187 9.301 8.031 21.187 0.9784 -0.1962 0.0077 + 9855TIP3 H184188 9.305 7.940 21.157 -2.5928 -0.1200 -1.1394 + 9855TIP3 H284189 9.299 8.083 21.107 0.8318 0.7341 0.6016 + 9856TIP3 OH284190 3.444 3.556 12.656 0.1954 0.3535 -0.0460 + 9856TIP3 H184191 3.380 3.618 12.689 -1.6720 -0.8187 -1.2418 + 9856TIP3 H284192 3.510 3.610 12.612 -0.7030 1.5460 0.0266 + 9857TIP3 OH284193 7.614 9.305 14.136 0.1080 0.1269 0.1137 + 9857TIP3 H184194 7.675 9.247 14.181 -0.7547 0.5999 1.9595 + 9857TIP3 H284195 7.644 9.393 14.157 -0.6421 0.3599 0.2222 + 9858TIP3 OH284196 5.655 3.669 11.666 -0.1889 -0.2745 -0.1689 + 9858TIP3 H184197 5.741 3.630 11.652 0.3798 0.5044 0.9478 + 9858TIP3 H284198 5.655 3.694 11.759 -1.0871 0.9470 -0.4669 + 9859TIP3 OH284199 4.810 10.516 13.310 -0.1352 -0.2700 0.1262 + 9859TIP3 H184200 4.766 10.562 13.238 0.7831 0.1884 -0.1732 + 9859TIP3 H284201 4.745 10.511 13.379 -0.8684 -0.2250 -0.5407 + 9860TIP3 OH284202 4.444 2.651 9.494 0.4867 0.5570 0.9228 + 9860TIP3 H184203 4.362 2.695 9.518 0.2458 -0.6203 2.4236 + 9860TIP3 H284204 4.468 2.689 9.410 -1.6203 0.9136 0.4226 + 9861TIP3 OH284205 11.134 8.585 18.646 0.1531 0.2549 0.5070 + 9861TIP3 H184206 11.158 8.528 18.572 0.4187 0.2790 0.5747 + 9861TIP3 H284207 11.207 8.577 18.707 -0.4868 -0.5130 1.2078 + 9862TIP3 OH284208 6.569 3.706 14.014 0.0719 -0.3717 0.1265 + 9862TIP3 H184209 6.589 3.657 14.094 -0.1003 -1.4498 -0.4859 + 9862TIP3 H284210 6.649 3.701 13.962 -0.1862 -0.6058 -0.2490 + 9863TIP3 OH284211 1.747 2.248 14.489 -0.3376 0.3038 -0.2610 + 9863TIP3 H184212 1.737 2.289 14.403 -0.4474 2.1030 0.5544 + 9863TIP3 H284213 1.764 2.156 14.471 -0.6664 0.5938 -2.1908 + 9864TIP3 OH284214 4.566 7.904 8.681 0.0475 0.3605 -0.3364 + 9864TIP3 H184215 4.643 7.933 8.730 -0.7665 1.1860 0.4832 + 9864TIP3 H284216 4.518 7.848 8.743 0.4308 -0.9200 -1.1455 + 9865TIP3 OH284217 8.694 9.320 12.753 -0.0608 -0.2036 -0.1167 + 9865TIP3 H184218 8.775 9.269 12.747 -0.5813 -1.1363 0.5352 + 9865TIP3 H284219 8.659 9.320 12.664 -0.5923 -1.9121 0.0598 + 9866TIP3 OH284220 0.026 6.725 7.641 0.2989 -0.0298 -0.1590 + 9866TIP3 H184221 0.112 6.736 7.601 0.0689 1.1426 -0.3901 + 9866TIP3 H284222 -0.034 6.716 7.567 0.0680 0.5031 -0.0426 + 9867TIP3 OH284223 3.457 2.914 14.257 -0.2474 0.9172 -0.0488 + 9867TIP3 H184224 3.430 2.999 14.223 2.6907 1.7562 -0.6017 + 9867TIP3 H284225 3.500 2.934 14.341 -1.4928 -0.3363 0.9479 + 9868TIP3 OH284226 10.995 4.783 14.278 0.2384 0.3430 -0.7750 + 9868TIP3 H184227 11.088 4.760 14.284 0.5598 1.4243 -1.3629 + 9868TIP3 H284228 10.965 4.787 14.369 1.0004 0.8258 -0.5357 + 9869TIP3 OH284229 0.999 5.205 14.547 -0.1303 0.4820 0.5098 + 9869TIP3 H184230 1.076 5.149 14.555 -0.4055 -0.2982 -1.7724 + 9869TIP3 H284231 1.035 5.293 14.531 0.3098 0.0637 -0.8880 + 9870TIP3 OH284232 7.505 1.019 13.113 0.4095 0.2756 -0.2396 + 9870TIP3 H184233 7.549 0.940 13.083 0.2191 -0.1439 0.5455 + 9870TIP3 H284234 7.422 1.020 13.065 0.6990 0.3615 -0.7449 + 9871TIP3 OH284235 0.207 1.753 20.952 0.3490 0.2254 -0.1376 + 9871TIP3 H184236 0.183 1.672 20.996 0.0589 -0.7180 -1.9433 + 9871TIP3 H284237 0.124 1.787 20.918 0.7416 0.1496 -1.1907 + 9872TIP3 OH284238 3.181 7.890 8.492 0.1883 -0.1037 0.0270 + 9872TIP3 H184239 3.154 7.982 8.501 -1.1721 -0.4906 0.1608 + 9872TIP3 H284240 3.157 7.849 8.575 0.0357 -0.7527 -0.3275 + 9873TIP3 OH284241 4.246 3.730 10.589 -0.2823 1.2717 -0.2433 + 9873TIP3 H184242 4.178 3.676 10.549 -0.1626 0.1294 1.0319 + 9873TIP3 H284243 4.325 3.675 10.587 -0.4540 0.8156 2.2222 + 9874TIP3 OH284244 5.065 4.916 10.124 0.1166 0.3713 0.1191 + 9874TIP3 H184245 5.149 4.906 10.080 -0.2460 -2.5965 -0.0670 + 9874TIP3 H284246 5.009 4.958 10.058 0.5038 -0.9161 -1.0839 + 9875TIP3 OH284247 4.002 1.258 14.416 -0.1406 0.2233 0.3031 + 9875TIP3 H184248 4.010 1.261 14.511 3.0628 0.4219 0.1277 + 9875TIP3 H284249 4.066 1.192 14.388 -1.1278 0.0333 -1.7406 + 9876TIP3 OH284250 11.336 7.066 11.091 -0.5111 0.2394 0.1631 + 9876TIP3 H184251 11.362 7.118 11.167 0.9533 -1.0801 0.6161 + 9876TIP3 H284252 11.270 7.006 11.124 -0.7493 0.4725 0.1113 + 9877TIP3 OH284253 0.285 9.784 9.154 0.0212 -0.5055 -0.0293 + 9877TIP3 H184254 0.237 9.756 9.076 0.4945 -0.8783 -0.1923 + 9877TIP3 H284255 0.375 9.753 9.139 0.6762 1.3845 -0.3778 + 9878TIP3 OH284256 10.734 5.784 13.720 0.0819 1.2269 -0.0747 + 9878TIP3 H184257 10.689 5.765 13.802 -3.3287 0.1955 -1.9950 + 9878TIP3 H284258 10.751 5.878 13.724 -2.4713 1.7278 0.7749 + 9879TIP3 OH284259 1.584 6.899 10.542 -0.1655 -0.5087 -0.1673 + 9879TIP3 H184260 1.576 6.919 10.449 -1.2402 3.7541 0.6478 + 9879TIP3 H284261 1.507 6.844 10.561 0.6037 -2.2943 -1.8520 + 9880TIP3 OH284262 7.415 3.318 9.789 0.5360 -0.6597 0.1062 + 9880TIP3 H184263 7.446 3.274 9.868 -1.7499 0.4161 1.7248 + 9880TIP3 H284264 7.495 3.344 9.743 1.9712 -1.1112 2.2048 + 9881TIP3 OH284265 9.067 10.357 14.487 -0.0155 0.1832 0.6342 + 9881TIP3 H184266 9.089 10.450 14.484 0.4704 0.1350 1.9030 + 9881TIP3 H284267 9.061 10.337 14.581 -2.6880 -0.4728 0.4229 + 9882TIP3 OH284268 5.051 1.038 7.451 0.3733 -0.1627 -0.1528 + 9882TIP3 H184269 4.988 0.975 7.485 -1.3671 1.7429 0.3565 + 9882TIP3 H284270 5.010 1.072 7.371 1.9889 -0.7449 -1.2833 + 9883TIP3 OH284271 10.879 10.210 10.964 -0.0984 0.4409 0.9476 + 9883TIP3 H184272 10.945 10.279 10.961 0.2763 0.2189 2.8372 + 9883TIP3 H284273 10.831 10.226 11.045 0.4685 -1.8786 1.8223 + 9884TIP3 OH284274 1.939 3.939 11.236 0.3278 0.0554 -0.2093 + 9884TIP3 H184275 1.930 3.874 11.166 1.3311 -0.9721 0.5857 + 9884TIP3 H284276 2.024 3.920 11.276 0.7901 2.0802 -0.1578 + 9885TIP3 OH284277 10.087 1.012 8.220 -0.3601 -0.2031 -0.3093 + 9885TIP3 H184278 10.097 0.946 8.289 0.1336 -0.3040 -0.4683 + 9885TIP3 H284279 10.090 1.095 8.267 1.4042 -0.2118 -0.3146 + 9886TIP3 OH284280 4.191 9.376 8.418 -0.3993 0.4407 -0.4084 + 9886TIP3 H184281 4.248 9.440 8.460 0.5156 0.1077 -1.1069 + 9886TIP3 H284282 4.109 9.422 8.403 0.0909 1.2939 -0.4790 + 9887TIP3 OH284283 9.014 1.203 8.137 -0.6102 -0.3330 0.6494 + 9887TIP3 H184284 9.034 1.177 8.047 -0.4115 0.0472 0.5801 + 9887TIP3 H284285 9.070 1.278 8.153 -1.1746 0.0545 0.8442 + 9888TIP3 OH284286 9.018 3.468 10.545 -0.6860 -0.6093 -0.6663 + 9888TIP3 H184287 9.094 3.411 10.537 0.3536 0.7031 -0.4311 + 9888TIP3 H284288 9.011 3.485 10.639 -0.5456 0.2280 -0.8045 + 9889TIP3 OH284289 5.741 7.500 7.410 -0.3769 0.3379 -0.0076 + 9889TIP3 H184290 5.736 7.542 7.495 2.9369 1.0258 -0.0270 + 9889TIP3 H284291 5.737 7.406 7.430 0.0110 0.4991 0.8648 + 9890TIP3 OH284292 10.066 3.500 11.123 0.0550 -0.4716 -0.2251 + 9890TIP3 H184293 10.017 3.457 11.193 2.2183 0.0539 1.7120 + 9890TIP3 H284294 10.045 3.593 11.132 -0.1415 -0.4636 -0.7108 + 9891TIP3 OH284295 1.839 11.538 8.444 -0.4180 -0.8046 0.0925 + 9891TIP3 H184296 1.821 11.607 8.508 -1.9880 0.0563 -1.1846 + 9891TIP3 H284297 1.885 11.470 8.493 -0.2833 0.4424 1.7757 + 9892TIP3 OH284298 1.310 9.083 10.940 0.3616 -0.2263 0.5561 + 9892TIP3 H184299 1.237 9.144 10.931 -0.0155 -0.6297 0.8006 + 9892TIP3 H284300 1.369 9.105 10.868 0.3878 0.6282 0.8286 + 9893TIP3 OH284301 1.742 5.990 13.729 -0.3418 0.1225 0.4073 + 9893TIP3 H184302 1.755 6.037 13.647 -1.4091 0.1158 0.2187 + 9893TIP3 H284303 1.788 5.907 13.717 -0.4702 0.1310 -0.1850 + 9894TIP3 OH284304 1.380 0.085 10.197 0.0233 0.1696 -0.1285 + 9894TIP3 H184305 1.334 0.161 10.231 -1.5142 -0.1709 -1.3609 + 9894TIP3 H284306 1.455 0.121 10.150 -0.2795 0.8785 -0.0662 + 9895TIP3 OH284307 11.355 9.049 12.749 -0.7395 0.2577 -0.3789 + 9895TIP3 H184308 11.426 9.005 12.702 -0.2859 -0.1677 0.6790 + 9895TIP3 H284309 11.304 9.091 12.680 -0.2013 -0.5036 -1.2697 + 9896TIP3 OH284310 9.309 2.957 11.991 0.5011 0.0197 0.2443 + 9896TIP3 H184311 9.222 2.986 11.964 1.2167 1.9340 -0.1860 + 9896TIP3 H284312 9.369 3.006 11.934 1.8813 -0.7645 0.9712 + 9897TIP3 OH284313 1.960 6.252 14.277 0.5964 0.0741 -0.3821 + 9897TIP3 H184314 1.898 6.299 14.222 0.5237 0.4620 0.0259 + 9897TIP3 H284315 2.010 6.320 14.321 0.2547 -0.2112 0.4812 + 9898TIP3 OH284316 10.358 4.753 14.373 -0.2612 0.0368 0.0174 + 9898TIP3 H184317 10.387 4.707 14.295 -1.0508 0.5970 -0.6217 + 9898TIP3 H284318 10.411 4.833 14.375 0.2196 -0.2839 0.4311 + 9899TIP3 OH284319 3.954 6.762 11.217 0.3431 -0.0971 -0.1123 + 9899TIP3 H184320 4.008 6.736 11.291 1.9984 -1.9167 -1.8270 + 9899TIP3 H284321 3.998 6.724 11.141 -1.5741 1.1973 -1.9832 + 9900TIP3 OH284322 8.958 3.943 8.252 0.1051 -0.3360 -0.1612 + 9900TIP3 H184323 9.036 3.916 8.299 -0.5622 -1.6931 0.1987 + 9900TIP3 H284324 8.953 4.038 8.266 2.0347 -0.1104 -0.7611 + 9901TIP3 OH284325 1.309 3.092 9.336 0.2904 0.1000 -0.4892 + 9901TIP3 H184326 1.290 3.120 9.246 -1.0776 0.3195 -0.1475 + 9901TIP3 H284327 1.364 3.162 9.371 0.9294 -0.0429 -1.1817 + 9902TIP3 OH284328 7.611 9.987 12.108 -0.4648 -0.2052 -0.3819 + 9902TIP3 H184329 7.685 10.013 12.051 -1.1241 0.4461 -0.9717 + 9902TIP3 H284330 7.644 9.999 12.197 -0.0918 0.8213 -0.6417 + 9903TIP3 OH284331 6.846 4.048 9.067 0.1703 -0.3406 -0.4687 + 9903TIP3 H184332 6.920 4.000 9.105 1.2022 1.1269 -0.5501 + 9903TIP3 H284333 6.882 4.093 8.991 -1.1709 -0.7652 -1.3955 + 9904TIP3 OH284334 5.425 0.651 10.969 0.3316 -0.3260 -0.2674 + 9904TIP3 H184335 5.365 0.576 10.966 -0.9393 0.6712 -0.9815 + 9904TIP3 H284336 5.488 0.635 10.899 -0.9147 0.0124 -1.5256 + 9905TIP3 OH284337 10.008 10.833 9.495 0.0040 0.3215 0.3851 + 9905TIP3 H184338 10.032 10.872 9.580 0.8645 -0.0790 0.3392 + 9905TIP3 H284339 10.091 10.802 9.459 -0.5873 -1.0030 0.1334 + 9906TIP3 OH284340 9.594 6.514 8.477 0.0367 0.1432 -0.1406 + 9906TIP3 H184341 9.535 6.574 8.521 0.1861 -0.2230 0.5675 + 9906TIP3 H284342 9.672 6.566 8.457 0.0113 0.2830 0.1232 + 9907TIP3 OH284343 5.593 0.255 9.626 -0.0839 -0.4290 0.5121 + 9907TIP3 H184344 5.633 0.282 9.544 -0.2966 0.1171 0.5839 + 9907TIP3 H284345 5.659 0.201 9.669 0.9602 1.2322 1.0682 + 9908TIP3 OH284346 4.156 6.588 8.180 -0.2550 -0.5447 0.1903 + 9908TIP3 H184347 4.115 6.651 8.120 0.5300 -1.7724 -1.7145 + 9908TIP3 H284348 4.180 6.641 8.257 1.1003 1.7154 -1.6428 + 9909TIP3 OH284349 11.335 1.420 8.017 -0.2997 0.0680 0.0872 + 9909TIP3 H184350 11.331 1.373 7.934 -1.0389 -0.5822 0.4726 + 9909TIP3 H284351 11.292 1.362 8.079 0.5365 0.4058 1.0009 + 9910TIP3 OH284352 4.761 8.230 8.666 0.1380 -0.3348 -0.6480 + 9910TIP3 H184353 4.822 8.285 8.714 1.4380 -1.2362 -1.2223 + 9910TIP3 H284354 4.686 8.221 8.725 0.4812 0.8983 0.0117 + 9911TIP3 OH284355 7.397 8.745 9.183 0.0013 0.3714 0.1461 + 9911TIP3 H184356 7.326 8.761 9.121 0.4231 -0.5557 -0.6086 + 9911TIP3 H284357 7.414 8.651 9.176 -0.1658 0.1769 1.9389 + 9912TIP3 OH284358 4.432 1.766 9.056 -0.3369 -0.3326 -0.1686 + 9912TIP3 H184359 4.390 1.739 9.139 1.0351 -1.9627 0.0483 + 9912TIP3 H284360 4.476 1.848 9.077 -0.0860 -0.6776 0.6998 + 9913TIP3 OH284361 6.339 4.906 11.166 -0.4972 0.0490 -0.5202 + 9913TIP3 H184362 6.263 4.946 11.209 1.0678 0.5475 1.9772 + 9913TIP3 H284363 6.348 4.820 11.208 -0.0075 -0.2364 -1.1924 + 9914TIP3 OH284364 8.187 2.471 7.593 -0.2032 0.2295 0.3077 + 9914TIP3 H184365 8.165 2.509 7.507 1.3407 -2.5744 -1.4560 + 9914TIP3 H284366 8.274 2.505 7.613 -0.7174 1.1840 1.0070 + 9915TIP3 OH284367 0.721 1.897 7.167 -0.0819 0.0379 0.0128 + 9915TIP3 H184368 0.815 1.881 7.175 0.0949 0.2310 -1.4046 + 9915TIP3 H284369 0.712 1.991 7.180 0.0356 0.1491 -0.6775 + 9916TIP3 OH284370 9.362 7.977 11.617 -0.2406 0.0883 0.2452 + 9916TIP3 H184371 9.295 8.044 11.605 -2.1484 -1.5109 1.3555 + 9916TIP3 H284372 9.330 7.924 11.690 2.1142 -0.9335 0.6127 + 9917TIP3 OH284373 1.771 8.882 11.193 0.0881 -0.6491 0.0423 + 9917TIP3 H184374 1.836 8.899 11.261 -0.2551 1.8302 -0.1555 + 9917TIP3 H284375 1.819 8.838 11.124 1.4855 0.7506 0.0801 + 9918TIP3 OH284376 7.063 3.199 11.421 -0.3030 0.0566 0.9118 + 9918TIP3 H184377 7.095 3.153 11.344 -1.3879 -1.6269 1.4159 + 9918TIP3 H284378 7.013 3.273 11.386 -0.8205 -0.7094 -0.0170 + 9919TIP3 OH284379 10.249 2.067 9.487 -0.3752 0.6362 0.3669 + 9919TIP3 H184380 10.161 2.062 9.523 -0.5316 0.8611 0.0130 + 9919TIP3 H284381 10.302 2.105 9.558 -0.7248 1.2920 0.2772 + 9920TIP3 OH284382 10.930 5.291 12.757 0.0464 1.1150 0.5443 + 9920TIP3 H184383 10.959 5.283 12.848 0.3536 0.2266 0.3786 + 9920TIP3 H284384 11.005 5.329 12.711 -0.4613 2.5360 0.8289 + 9921TIP3 OH284385 4.193 11.380 10.684 -0.0012 -0.4367 -0.1768 + 9921TIP3 H184386 4.216 11.461 10.638 -2.5152 0.1254 -0.5559 + 9921TIP3 H284387 4.220 11.396 10.774 1.4287 -0.0203 -0.6545 + 9922TIP3 OH284388 1.026 7.143 8.674 -0.0665 -0.1239 -0.0111 + 9922TIP3 H184389 1.012 7.069 8.734 1.1980 0.8138 1.5325 + 9922TIP3 H284390 1.102 7.117 8.622 -0.8738 -0.7410 -0.9061 + 9923TIP3 OH284391 2.041 1.382 14.382 0.3831 0.0448 -0.2374 + 9923TIP3 H184392 2.037 1.343 14.294 0.3332 1.7385 -1.0306 + 9923TIP3 H284393 1.975 1.451 14.380 0.6065 0.3127 1.0352 + 9924TIP3 OH284394 2.219 3.465 9.635 0.5015 -0.2517 0.8123 + 9924TIP3 H184395 2.136 3.463 9.587 1.1075 -0.0944 -0.2974 + 9924TIP3 H284396 2.212 3.393 9.698 -0.2027 -0.6974 0.2466 + 9925TIP3 OH284397 4.226 3.362 11.991 0.0874 -0.3654 0.2348 + 9925TIP3 H184398 4.279 3.325 11.921 -2.6660 -0.1774 -2.1130 + 9925TIP3 H284399 4.258 3.451 12.001 0.4056 -0.3410 -0.9004 + 9926TIP3 OH284400 10.981 4.949 12.895 -0.7130 -0.1194 -0.2640 + 9926TIP3 H184401 10.904 4.995 12.862 1.0233 1.3487 -2.6273 + 9926TIP3 H284402 11.010 5.001 12.970 -1.6655 -0.3930 0.3172 + 9927TIP3 OH284403 5.649 5.617 12.815 -0.1464 0.4792 -0.4021 + 9927TIP3 H184404 5.635 5.565 12.894 -1.4457 0.7097 -0.4608 + 9927TIP3 H284405 5.650 5.553 12.744 0.7012 0.3030 -0.2367 + 9928TIP3 OH284406 9.928 7.349 13.588 0.6915 -0.6252 -0.4356 + 9928TIP3 H184407 9.875 7.428 13.603 -1.3987 -2.3811 2.3938 + 9928TIP3 H284408 9.904 7.321 13.500 -1.2338 0.0461 -0.1809 + 9929TIP3 OH284409 4.946 10.894 11.594 0.5666 -0.5984 0.1022 + 9929TIP3 H184410 4.965 10.908 11.687 -0.5991 2.8273 -0.0499 + 9929TIP3 H284411 5.030 10.910 11.550 0.3587 1.5352 0.3699 + 9930TIP3 OH284412 4.164 7.686 14.233 0.2892 -0.3378 -0.5344 + 9930TIP3 H184413 4.173 7.671 14.139 0.7474 0.2043 -0.5825 + 9930TIP3 H284414 4.102 7.758 14.239 1.1370 0.4050 -0.4783 + 9931TIP3 OH284415 4.452 9.961 9.148 -0.2291 0.3651 0.0828 + 9931TIP3 H184416 4.411 10.027 9.092 -0.8312 1.1922 1.4536 + 9931TIP3 H284417 4.518 9.919 9.092 -0.9923 0.9709 -1.3073 + 9932TIP3 OH284418 1.651 9.428 12.747 -0.3132 0.8413 -0.0840 + 9932TIP3 H184419 1.684 9.344 12.715 -0.0413 0.9304 -0.0385 + 9932TIP3 H284420 1.584 9.404 12.811 -1.5913 0.6521 -1.4248 + 9933TIP3 OH284421 7.812 4.240 13.754 0.5519 0.4425 0.1038 + 9933TIP3 H184422 7.794 4.165 13.697 0.1813 1.0333 -0.5533 + 9933TIP3 H284423 7.726 4.268 13.785 0.5490 1.5199 -0.8293 + 9934TIP3 OH284424 3.275 9.433 13.606 0.5026 -0.2033 0.0528 + 9934TIP3 H184425 3.201 9.455 13.549 0.6582 -0.8740 -0.4194 + 9934TIP3 H284426 3.344 9.492 13.580 0.0789 0.5683 0.6350 + 9935TIP3 OH284427 1.127 10.174 11.070 0.1744 -0.2163 -0.7662 + 9935TIP3 H184428 1.096 10.262 11.090 0.7005 -0.0857 -0.5103 + 9935TIP3 H284429 1.221 10.177 11.089 0.1912 -0.8343 -0.7392 + 9936TIP3 OH284430 1.927 3.037 12.982 -0.1454 -0.1864 0.3267 + 9936TIP3 H184431 1.898 3.115 12.935 0.7442 0.0851 0.2122 + 9936TIP3 H284432 1.916 2.966 12.919 -1.2250 -0.2010 0.5262 + 9937TIP3 OH284433 1.437 9.418 11.452 0.0646 -0.3575 0.3045 + 9937TIP3 H184434 1.490 9.497 11.440 1.3448 -1.0511 1.1678 + 9937TIP3 H284435 1.425 9.411 11.547 -1.1542 -0.5171 0.1585 + 9938TIP3 OH284436 3.113 0.471 12.361 -0.2085 -0.0920 0.2884 + 9938TIP3 H184437 3.051 0.501 12.294 0.5132 0.5076 -0.1225 + 9938TIP3 H284438 3.120 0.545 12.421 -1.0039 -0.6972 1.1643 + 9939TIP3 OH284439 2.583 0.246 9.243 0.2839 -0.2074 0.0981 + 9939TIP3 H184440 2.630 0.298 9.177 0.1164 -0.5853 -0.3262 + 9939TIP3 H284441 2.536 0.180 9.192 0.0001 -0.3881 0.5877 + 9940TIP3 OH284442 11.098 6.853 11.828 0.3349 -0.4716 -0.5080 + 9940TIP3 H184443 11.149 6.934 11.825 -0.6486 0.1691 -2.6002 + 9940TIP3 H284444 11.162 6.783 11.815 1.0742 0.0327 0.3198 + 9941TIP3 OH284445 2.905 1.520 11.541 -0.3388 -0.3814 -0.1249 + 9941TIP3 H184446 2.883 1.480 11.456 1.2964 -0.9835 -0.2930 + 9941TIP3 H284447 3.000 1.511 11.548 -0.1782 1.5923 0.8244 + 9942TIP3 OH284448 4.839 8.652 13.410 1.0375 -0.8491 -0.1914 + 9942TIP3 H184449 4.924 8.675 13.448 0.6593 0.6456 -0.1860 + 9942TIP3 H284450 4.795 8.601 13.477 0.7357 0.9906 1.0754 + 9943TIP3 OH284451 6.582 5.962 13.250 -0.2051 0.4387 -0.6585 + 9943TIP3 H184452 6.525 5.887 13.237 -0.4286 0.4921 -0.0397 + 9943TIP3 H284453 6.543 6.009 13.324 1.6170 -0.5227 1.0070 + 9944TIP3 OH284454 8.681 0.500 7.548 0.0076 0.4144 0.1237 + 9944TIP3 H184455 8.686 0.595 7.544 3.0696 0.3066 -1.2603 + 9944TIP3 H284456 8.767 0.470 7.518 -1.9845 -2.8455 -3.0828 + 9945TIP3 OH284457 1.019 3.512 10.361 -0.0049 -0.0608 -0.1013 + 9945TIP3 H184458 0.936 3.535 10.319 0.6904 -0.5691 -1.8819 + 9945TIP3 H284459 1.079 3.582 10.333 0.4805 -0.4056 0.0696 + 9946TIP3 OH284460 3.780 4.492 11.559 0.5996 -0.1109 0.1584 + 9946TIP3 H184461 3.847 4.432 11.592 -1.7432 -2.4772 0.9368 + 9946TIP3 H284462 3.731 4.441 11.495 -1.6439 0.8355 1.0029 + 9947TIP3 OH284463 5.354 2.394 13.443 0.5618 -0.7279 0.0195 + 9947TIP3 H184464 5.439 2.434 13.461 -0.6662 0.8915 2.9404 + 9947TIP3 H284465 5.351 2.316 13.500 0.4618 -1.3723 -0.8435 + 9948TIP3 OH284466 4.355 0.047 9.591 0.0191 0.2276 -0.6419 + 9948TIP3 H184467 4.315 0.074 9.508 0.6241 1.9464 -0.4005 + 9948TIP3 H284468 4.330 0.115 9.653 0.2190 -0.6453 0.4265 + 9949TIP3 OH284469 7.247 5.339 7.788 -0.3444 -0.1676 0.0086 + 9949TIP3 H184470 7.308 5.323 7.860 1.0581 1.1722 -0.8161 + 9949TIP3 H284471 7.205 5.422 7.810 -0.0615 0.1410 -0.6026 + 9950TIP3 OH284472 0.153 9.756 11.770 -0.1305 -0.4192 0.6804 + 9950TIP3 H184473 0.110 9.841 11.756 -0.2568 -0.5425 0.2983 + 9950TIP3 H284474 0.132 9.706 11.691 -0.6791 -1.0704 1.2314 + 9951TIP3 OH284475 5.028 0.382 10.196 0.2077 -0.0426 -0.1567 + 9951TIP3 H184476 5.068 0.326 10.129 -0.5065 -3.2871 1.9149 + 9951TIP3 H284477 4.947 0.413 10.156 1.3577 0.8809 -1.9130 + 9952TIP3 OH284478 4.048 2.845 11.406 -0.0858 0.4712 -0.2176 + 9952TIP3 H184479 3.988 2.801 11.467 1.4561 1.3722 2.1224 + 9952TIP3 H284480 4.007 2.930 11.390 0.6685 1.2991 1.7972 + 9953TIP3 OH284481 7.534 5.436 13.045 0.7392 0.2608 0.0307 + 9953TIP3 H184482 7.574 5.498 12.984 0.1044 -0.0675 -0.7366 + 9953TIP3 H284483 7.594 5.361 13.046 0.5703 0.1174 -0.4708 + 9954TIP3 OH284484 10.643 1.961 10.883 -0.5642 -0.6109 0.3493 + 9954TIP3 H184485 10.686 1.981 10.966 1.1762 0.1956 -0.6954 + 9954TIP3 H284486 10.609 2.045 10.852 0.4222 -0.5542 -0.6213 + 9955TIP3 OH284487 5.579 0.257 9.268 0.4355 -0.2078 -0.3210 + 9955TIP3 H184488 5.583 0.292 9.179 -2.5379 -0.5537 -0.7274 + 9955TIP3 H284489 5.580 0.162 9.255 0.7210 -0.2598 0.0860 + 9956TIP3 OH284490 2.525 3.433 8.297 0.3334 0.1637 0.1466 + 9956TIP3 H184491 2.553 3.523 8.283 0.2739 0.0185 -1.0186 + 9956TIP3 H284492 2.445 3.441 8.349 0.2556 0.7830 -0.0606 + 9957TIP3 OH284493 5.633 1.597 12.826 0.4977 -0.0928 -0.4043 + 9957TIP3 H184494 5.629 1.535 12.899 -1.8533 -0.6615 -0.9273 + 9957TIP3 H284495 5.595 1.677 12.861 2.7843 0.8702 0.0276 + 9958TIP3 OH284496 6.072 5.926 13.242 0.0296 0.0234 0.1100 + 9958TIP3 H184497 6.153 5.885 13.274 -0.1852 0.4497 1.2543 + 9958TIP3 H284498 6.021 5.854 13.205 -0.6440 -0.9326 2.6841 + 9959TIP3 OH284499 10.111 2.049 8.156 0.5602 -0.0794 0.1523 + 9959TIP3 H184500 10.133 2.079 8.244 -0.2646 1.2194 -0.0652 + 9959TIP3 H284501 10.192 2.010 8.123 1.0248 -0.1082 1.2778 + 9960TIP3 OH284502 2.432 0.525 9.518 -0.1255 0.1589 0.0558 + 9960TIP3 H184503 2.362 0.462 9.534 -1.2440 0.9601 -1.4494 + 9960TIP3 H284504 2.447 0.521 9.424 1.5032 0.4030 0.2702 + 9961TIP3 OH284505 3.616 1.500 11.461 -0.6343 0.3600 -0.6738 + 9961TIP3 H184506 3.525 1.487 11.437 -1.2822 0.1929 1.6910 + 9961TIP3 H284507 3.630 1.595 11.455 -0.8704 0.3644 -1.2336 + 9962TIP3 OH284508 2.845 1.486 12.103 0.0117 -0.1106 0.3084 + 9962TIP3 H184509 2.760 1.529 12.115 0.0038 -0.5740 2.1497 + 9962TIP3 H284510 2.848 1.465 12.009 -1.8929 -0.0675 0.2029 + 9963TIP3 OH284511 3.554 1.494 8.876 -0.4624 -0.1568 -0.2210 + 9963TIP3 H184512 3.544 1.570 8.934 -0.6547 0.5090 -1.1026 + 9963TIP3 H284513 3.507 1.424 8.920 -0.1334 0.1890 0.6956 + 9964TIP3 OH284514 6.100 6.423 14.433 -0.6394 0.0236 -0.0741 + 9964TIP3 H184515 6.050 6.469 14.366 -1.1836 -0.7643 -0.2245 + 9964TIP3 H284516 6.042 6.422 14.510 -0.0219 0.9187 0.4147 + 9965TIP3 OH284517 3.393 5.497 12.491 -0.3229 -0.5589 0.5160 + 9965TIP3 H184518 3.463 5.434 12.508 -0.1272 -0.5242 -0.1753 + 9965TIP3 H284519 3.337 5.491 12.569 -1.2055 -2.7802 -0.2018 + 9966TIP3 OH284520 8.547 5.350 10.093 -0.0356 0.4343 0.6732 + 9966TIP3 H184521 8.575 5.291 10.163 -2.1790 1.7939 2.8179 + 9966TIP3 H284522 8.589 5.433 10.114 -1.3501 1.0723 0.8592 + 9967TIP3 OH284523 4.795 8.073 11.252 0.5267 -0.6530 -0.2067 + 9967TIP3 H184524 4.743 8.023 11.315 1.9068 -0.4294 1.1600 + 9967TIP3 H284525 4.792 8.163 11.283 -0.3860 -0.1688 -1.6015 + 9968TIP3 OH284526 5.190 3.231 13.362 0.3990 0.0996 0.5196 + 9968TIP3 H184527 5.113 3.245 13.416 0.7728 0.5927 0.9296 + 9968TIP3 H284528 5.212 3.139 13.376 -0.6035 -0.2739 -0.2564 + 9969TIP3 OH284529 5.060 6.398 11.037 0.3736 -0.1840 -0.2903 + 9969TIP3 H184530 5.131 6.463 11.039 -1.1845 1.6168 -0.2245 + 9969TIP3 H284531 5.055 6.372 10.945 -1.4597 2.8318 -1.2024 + 9970TIP3 OH284532 9.831 11.317 10.974 0.0671 -0.0638 -0.2166 + 9970TIP3 H184533 9.736 11.332 10.965 -0.3264 -2.2886 -0.1342 + 9970TIP3 H284534 9.843 11.225 10.954 2.1898 0.0800 0.2057 + 9971TIP3 OH284535 4.850 11.187 11.738 -0.1643 0.2151 -0.7444 + 9971TIP3 H184536 4.785 11.120 11.761 -0.9355 0.6871 -1.5159 + 9971TIP3 H284537 4.932 11.155 11.777 -0.9129 -0.2315 0.5094 + 9972TIP3 OH284538 4.310 1.227 7.903 -0.2126 0.2087 -0.4778 + 9972TIP3 H184539 4.393 1.275 7.897 -0.3612 0.5060 -0.1516 + 9972TIP3 H284540 4.270 1.257 7.984 -1.3152 1.1608 -1.3405 + 9973TIP3 OH284541 1.833 1.884 15.256 -0.2745 0.3151 0.3850 + 9973TIP3 H184542 1.765 1.824 15.285 -1.3879 0.9001 -0.9085 + 9973TIP3 H284543 1.790 1.970 15.256 0.6056 0.7666 0.0436 + 9974TIP3 OH284544 10.834 0.463 14.772 0.3448 -0.1204 0.4495 + 9974TIP3 H184545 10.780 0.507 14.706 -0.7215 -2.6793 -0.5250 + 9974TIP3 H284546 10.924 0.477 14.743 -0.0709 -0.2978 -0.9898 + 9975TIP3 OH284547 0.224 10.390 14.317 0.1880 0.3033 -0.3140 + 9975TIP3 H184548 0.238 10.428 14.231 2.3432 0.5286 0.0728 + 9975TIP3 H284549 0.280 10.441 14.375 -1.4650 0.3841 1.3193 + 9976TIP3 OH284550 10.366 9.144 7.595 0.3778 -0.6103 0.0344 + 9976TIP3 H184551 10.325 9.196 7.526 -0.3899 -0.7502 0.3713 + 9976TIP3 H284552 10.460 9.150 7.578 0.2528 0.2736 -0.3572 + 9977TIP3 OH284553 4.614 8.312 9.543 -0.5180 -0.1258 -0.1828 + 9977TIP3 H184554 4.555 8.387 9.538 1.8286 1.7482 -1.9867 + 9977TIP3 H284555 4.634 8.304 9.636 -0.8071 1.5201 0.0470 + 9978TIP3 OH284556 7.049 7.190 8.875 -0.8724 0.6125 -0.1071 + 9978TIP3 H184557 7.063 7.099 8.901 -0.7491 0.3185 -1.1586 + 9978TIP3 H284558 7.107 7.240 8.932 0.3185 -0.1224 -0.6173 + 9979TIP3 OH284559 0.286 11.093 12.451 0.5344 -0.0788 -0.4078 + 9979TIP3 H184560 0.365 11.094 12.396 1.2808 -2.3425 0.5057 + 9979TIP3 H284561 0.265 11.000 12.460 -3.9466 0.4097 -2.9214 + 9980TIP3 OH284562 5.186 7.408 12.552 -0.4758 0.0594 -0.0537 + 9980TIP3 H184563 5.264 7.452 12.586 0.2056 -1.5884 0.6348 + 9980TIP3 H284564 5.210 7.382 12.463 0.2403 -1.4796 0.5572 + 9981TIP3 OH284565 0.016 7.766 7.642 0.5824 -0.0941 -0.0901 + 9981TIP3 H184566 0.052 7.854 7.653 0.6731 -0.0326 -0.8072 + 9981TIP3 H284567 0.010 7.731 7.731 1.8963 0.0916 0.0887 + 9982TIP3 OH284568 6.119 11.065 14.835 -0.1960 0.0001 -0.2724 + 9982TIP3 H184569 6.093 11.111 14.915 -0.3730 0.2918 -0.4977 + 9982TIP3 H284570 6.194 11.012 14.862 -0.1219 0.2590 0.0402 + 9983TIP3 OH284571 8.453 9.686 8.123 0.1821 0.0264 1.1254 + 9983TIP3 H184572 8.525 9.743 8.149 0.3611 0.5291 -0.3927 + 9983TIP3 H284573 8.374 9.731 8.153 0.2735 1.4729 -0.6756 + 9984TIP3 OH284574 9.931 8.249 11.025 -0.1592 0.2828 -0.2728 + 9984TIP3 H184575 9.945 8.216 10.936 1.8586 0.5063 -0.1003 + 9984TIP3 H284576 10.001 8.208 11.076 -0.3992 1.2848 0.8972 + 9985TIP3 OH284577 0.017 3.047 14.146 -0.6395 0.3627 0.4667 + 9985TIP3 H184578 -0.065 3.003 14.123 -0.3622 -0.3771 0.8378 + 9985TIP3 H284579 0.078 2.975 14.164 0.5860 0.8523 -1.4584 + 9986TIP3 OH284580 9.205 2.356 11.181 -0.4601 0.5337 0.3008 + 9986TIP3 H184581 9.238 2.445 11.198 1.3022 0.1747 -0.9288 + 9986TIP3 H284582 9.249 2.301 11.246 1.0705 0.1345 -0.9964 + 9987TIP3 OH284583 1.197 0.020 13.483 0.6209 0.1006 0.8171 + 9987TIP3 H184584 1.197 -0.034 13.562 1.7181 1.5940 1.9000 + 9987TIP3 H284585 1.173 0.107 13.514 -0.1587 0.4601 -0.7188 + 9988TIP3 OH284586 3.474 4.767 9.242 -0.0315 0.1612 0.3166 + 9988TIP3 H184587 3.447 4.761 9.150 -1.2346 1.6382 0.5218 + 9988TIP3 H284588 3.556 4.718 9.246 0.2658 0.3993 -1.6393 + 9989TIP3 OH284589 8.021 5.933 9.938 0.1468 0.3606 0.0223 + 9989TIP3 H184590 8.115 5.937 9.956 0.2725 -0.8779 -0.2829 + 9989TIP3 H284591 7.991 5.854 9.984 -0.5610 0.2033 -0.6896 + 9990TIP3 OH284592 4.850 3.126 14.377 -0.0415 -0.5913 0.1461 + 9990TIP3 H184593 4.896 3.043 14.364 0.1805 -0.4124 -0.2414 + 9990TIP3 H284594 4.782 3.106 14.441 -0.0809 -1.1093 -0.0501 + 9991TIP3 OH284595 4.690 5.920 11.090 0.0138 0.0557 -0.1562 + 9991TIP3 H184596 4.669 6.005 11.052 -0.2186 0.2432 0.3875 + 9991TIP3 H284597 4.705 5.863 11.015 0.1692 0.5765 -0.5204 + 9992TIP3 OH284598 2.706 8.213 8.887 0.1157 0.1221 0.2268 + 9992TIP3 H184599 2.794 8.232 8.920 0.1976 0.0987 0.0286 + 9992TIP3 H284600 2.697 8.118 8.895 1.3918 -0.3769 -2.7562 + 9993TIP3 OH284601 10.388 3.553 8.493 -0.4136 0.5665 -0.2452 + 9993TIP3 H184602 10.318 3.505 8.538 -0.2519 1.6676 1.2407 + 9993TIP3 H284603 10.347 3.583 8.412 -1.4634 0.5822 0.2644 + 9994TIP3 OH284604 11.226 3.286 7.874 0.2679 0.3393 0.3049 + 9994TIP3 H184605 11.294 3.288 7.807 0.9514 0.6910 1.0020 + 9994TIP3 H284606 11.159 3.228 7.838 0.0303 1.5020 -1.2510 + 9995TIP3 OH284607 4.248 5.063 15.082 0.7582 -0.2916 0.1202 + 9995TIP3 H184608 4.263 5.157 15.077 -1.4441 0.0701 -0.8334 + 9995TIP3 H284609 4.184 5.053 15.153 -0.6409 -0.7820 -1.1492 + 9996TIP3 OH284610 7.049 0.828 10.174 -0.4004 0.0570 0.1371 + 9996TIP3 H184611 7.099 0.767 10.120 -0.3318 1.6289 -1.6655 + 9996TIP3 H284612 7.115 0.871 10.229 -0.3927 -1.0956 1.0727 + 9997TIP3 OH284613 1.895 9.184 14.027 0.4349 -0.4635 -0.6869 + 9997TIP3 H184614 1.961 9.132 13.980 -0.4968 -1.7400 -0.6351 + 9997TIP3 H284615 1.938 9.209 14.109 1.0158 -0.8812 -0.8542 + 9998TIP3 OH284616 0.727 1.819 9.679 -0.0932 0.1310 0.4150 + 9998TIP3 H184617 0.638 1.803 9.646 -0.9854 3.3569 0.8296 + 9998TIP3 H284618 0.778 1.837 9.601 -0.9345 2.5357 0.3373 + 9999TIP3 OH284619 2.019 11.208 8.947 0.1865 0.5902 -0.6064 + 9999TIP3 H184620 1.932 11.223 8.983 -0.1009 -1.6032 -0.3044 + 9999TIP3 H284621 2.078 11.256 9.005 -0.6184 0.2024 0.5447 +10000TIP3 OH284622 9.109 7.970 14.184 -0.0185 0.1180 0.5113 +10000TIP3 H184623 9.104 7.902 14.252 -1.1439 -0.5287 -0.1785 +10000TIP3 H284624 9.139 7.924 14.106 -2.3459 -0.0110 -0.4040 +10001TIP3 OH284625 11.035 11.184 8.720 -0.6557 0.1217 0.1034 +10001TIP3 H184626 11.080 11.140 8.648 -0.9068 0.2262 -0.1194 +10001TIP3 H284627 10.943 11.161 8.708 -0.5177 -1.3069 1.4022 +10002TIP3 OH284628 8.342 3.055 13.092 0.2877 0.1176 0.0246 +10002TIP3 H184629 8.436 3.055 13.111 0.0109 0.7996 1.5500 +10002TIP3 H284630 8.300 3.051 13.178 -1.0859 1.5663 -0.5282 +10003TIP3 OH284631 4.635 4.800 9.271 -0.2489 -0.7963 -0.1472 +10003TIP3 H184632 4.545 4.770 9.277 -0.4793 -0.0325 0.3245 +10003TIP3 H284633 4.664 4.773 9.183 -1.3565 0.0682 -0.8072 +10004TIP3 OH284634 6.748 8.911 9.593 0.6182 0.0764 0.0418 +10004TIP3 H184635 6.659 8.907 9.558 1.2839 0.3798 -1.7991 +10004TIP3 H284636 6.744 8.861 9.675 -1.5963 1.4821 0.8954 +10005TIP3 OH284637 10.157 1.643 12.576 0.0787 0.0485 -0.0891 +10005TIP3 H184638 10.150 1.734 12.603 0.4007 -0.3936 1.6497 +10005TIP3 H284639 10.145 1.644 12.481 -1.1465 1.7456 0.0450 +10006TIP3 OH284640 4.712 8.811 13.755 0.2841 0.4589 -0.2927 +10006TIP3 H184641 4.673 8.890 13.794 0.9632 -0.6712 2.9809 +10006TIP3 H284642 4.802 8.835 13.737 -0.0475 1.0100 -1.2817 +10007TIP3 OH284643 2.402 3.357 14.288 -0.1300 -0.7596 -0.3761 +10007TIP3 H184644 2.469 3.387 14.227 -0.4829 0.6216 -0.1131 +10007TIP3 H284645 2.451 3.334 14.367 0.0857 -0.0193 -0.2831 +10008TIP3 OH284646 3.168 7.905 14.288 0.4656 -0.4060 -0.0311 +10008TIP3 H184647 3.148 7.876 14.199 2.0493 -0.5648 -0.3741 +10008TIP3 H284648 3.259 7.934 14.284 -0.2203 2.1902 0.9185 +10009TIP3 OH284649 4.611 1.738 13.808 -0.6854 -0.5590 0.0089 +10009TIP3 H184650 4.705 1.724 13.793 0.2352 2.2485 2.2522 +10009TIP3 H284651 4.598 1.718 13.900 -2.1986 -0.3061 -0.1198 +10010TIP3 OH284652 4.465 3.553 13.113 -0.4392 0.0377 -0.1717 +10010TIP3 H184653 4.406 3.590 13.047 0.9372 0.0626 -1.4590 +10010TIP3 H284654 4.477 3.462 13.085 1.7347 0.5700 -1.2170 +10011TIP3 OH284655 3.487 1.167 9.427 0.0694 0.1649 0.1477 +10011TIP3 H184656 3.570 1.210 9.448 -0.8234 2.0962 -0.1079 +10011TIP3 H284657 3.424 1.205 9.488 -1.0842 0.4604 -1.1755 +10012TIP3 OH284658 8.938 8.923 14.447 0.1710 -0.9172 0.0652 +10012TIP3 H184659 8.942 8.828 14.446 -0.3558 -1.0018 -2.7943 +10012TIP3 H284660 9.025 8.951 14.417 -0.9266 -0.7506 -3.3697 +10013TIP3 OH284661 9.778 7.717 9.611 -0.1343 -0.5727 0.5122 +10013TIP3 H184662 9.759 7.767 9.691 -1.1098 2.2206 -1.3085 +10013TIP3 H284663 9.772 7.625 9.639 -1.4540 0.2529 3.4176 +10014TIP3 OH284664 3.179 1.809 9.749 0.6176 -0.1954 -0.5313 +10014TIP3 H184665 3.256 1.779 9.798 0.5082 -0.7814 -0.7121 +10014TIP3 H284666 3.176 1.904 9.764 0.6347 -0.3495 0.5360 +10015TIP3 OH284667 4.276 2.353 11.821 0.5439 0.3764 0.1945 +10015TIP3 H184668 4.349 2.402 11.859 0.8969 -0.1887 0.2510 +10015TIP3 H284669 4.261 2.280 11.881 0.2533 0.2076 -0.0741 +10016TIP3 OH284670 1.380 5.383 8.923 -0.0053 0.1463 0.1648 +10016TIP3 H184671 1.432 5.414 8.849 2.1903 -0.1563 1.4923 +10016TIP3 H284672 1.292 5.418 8.906 0.7119 1.1557 -1.9105 +10017TIP3 OH284673 3.314 9.142 8.635 -0.2342 0.5983 -0.0403 +10017TIP3 H184674 3.226 9.107 8.627 -0.9824 1.5214 2.9445 +10017TIP3 H284675 3.313 9.222 8.582 -1.1960 0.6062 -0.0210 +10018TIP3 OH284676 2.125 1.299 11.248 0.1522 -0.5481 -0.1791 +10018TIP3 H184677 2.126 1.206 11.229 1.9750 -0.3298 -1.4509 +10018TIP3 H284678 2.105 1.341 11.163 1.2727 0.2477 -0.0732 +10019TIP3 OH284679 1.533 9.068 10.468 -0.2387 0.3898 0.2034 +10019TIP3 H184680 1.587 9.100 10.395 0.4142 -0.0202 0.5009 +10019TIP3 H284681 1.444 9.068 10.433 0.1339 -0.3216 -0.7913 +10020TIP3 OH284682 6.203 1.014 9.264 -0.5226 -0.4866 0.2650 +10020TIP3 H184683 6.173 1.065 9.339 -3.4886 0.1463 -1.1828 +10020TIP3 H284684 6.241 1.079 9.205 -1.7901 -0.3020 -0.3951 +10021TIP3 OH284685 2.219 4.843 13.103 0.5719 0.5981 0.2690 +10021TIP3 H184686 2.270 4.913 13.062 0.7837 0.4380 0.2569 +10021TIP3 H284687 2.274 4.812 13.175 -0.6707 2.2709 2.0273 +10022TIP3 OH284688 11.181 0.298 9.322 -0.2134 0.0925 0.1234 +10022TIP3 H184689 11.093 0.273 9.351 -0.3576 -2.0655 -1.8562 +10022TIP3 H284690 11.187 0.392 9.341 -1.8385 -0.2692 2.8631 +10023TIP3 OH284691 1.990 11.020 13.682 -0.0061 0.1070 -0.5379 +10023TIP3 H184692 2.058 10.964 13.719 1.9400 1.5563 -1.7230 +10023TIP3 H284693 1.968 11.080 13.754 0.7048 0.2623 -0.4420 +10024TIP3 OH284694 0.191 5.230 10.278 0.2958 -0.3890 -0.2914 +10024TIP3 H184695 0.161 5.317 10.251 1.5984 -0.3913 -1.9091 +10024TIP3 H284696 0.165 5.223 10.370 -0.3810 1.4499 -0.3021 +10025TIP3 OH284697 3.564 7.587 11.810 0.7607 0.4869 0.0889 +10025TIP3 H184698 3.608 7.671 11.798 1.4218 -0.0417 -1.4489 +10025TIP3 H284699 3.477 7.610 11.842 1.4067 1.6666 1.0637 +10026TIP3 OH284700 0.358 4.570 9.750 -0.4551 -0.0424 -0.0734 +10026TIP3 H184701 0.434 4.543 9.802 0.4197 -0.4958 -1.5227 +10026TIP3 H284702 0.391 4.639 9.693 -1.5261 0.8091 0.2958 +10027TIP3 OH284703 8.524 10.316 14.753 -0.3632 0.0002 0.3089 +10027TIP3 H184704 8.493 10.406 14.741 0.8870 0.6738 1.7903 +10027TIP3 H284705 8.509 10.274 14.668 -0.7697 1.6594 -0.4839 +10028TIP3 OH284706 8.441 7.740 10.190 0.5953 0.1859 0.1197 +10028TIP3 H184707 8.356 7.697 10.184 0.4807 0.5585 -1.2598 +10028TIP3 H284708 8.423 7.824 10.232 0.2568 0.3188 -0.2857 +10029TIP3 OH284709 0.777 1.760 10.687 -0.0091 -0.3038 -0.4054 +10029TIP3 H184710 0.755 1.814 10.611 0.2475 0.3874 0.0039 +10029TIP3 H284711 0.692 1.736 10.725 -0.1599 -1.1671 -1.2470 +10030TIP3 OH284712 6.045 8.368 13.825 0.0848 0.0849 -0.0863 +10030TIP3 H184713 6.065 8.443 13.768 -0.4256 -0.6054 -1.2233 +10030TIP3 H284714 5.994 8.309 13.769 0.3517 -1.0486 0.8289 +10031TIP3 OH284715 1.118 7.701 7.749 0.2263 0.7183 0.2348 +10031TIP3 H184716 1.174 7.774 7.722 -0.5081 0.8271 -1.1038 +10031TIP3 H284717 1.178 7.627 7.758 0.8325 1.2514 0.5829 +10032TIP3 OH284718 1.058 0.625 12.839 -0.1806 0.3767 0.0550 +10032TIP3 H184719 0.993 0.666 12.781 0.6266 0.5838 -0.7299 +10032TIP3 H284720 1.039 0.659 12.926 -0.1632 1.6413 -0.4207 +10033TIP3 OH284721 2.321 3.074 7.059 -0.1289 -0.5686 -0.0815 +10033TIP3 H184722 2.253 3.100 6.997 1.3226 3.2310 -0.3254 +10033TIP3 H284723 2.298 3.118 7.140 1.1853 -0.5542 0.3076 +10034TIP3 OH284724 3.848 1.305 9.136 0.1871 -0.7912 -0.2285 +10034TIP3 H184725 3.760 1.267 9.138 0.2310 -1.0959 -2.0091 +10034TIP3 H284726 3.847 1.362 9.058 1.0747 0.4867 0.6524 +10035TIP3 OH284727 7.368 9.045 11.285 0.2295 -0.2829 -0.1459 +10035TIP3 H184728 7.401 9.084 11.203 -0.0094 -0.2462 -0.2263 +10035TIP3 H284729 7.441 8.992 11.317 -0.9004 -3.4776 -2.3774 +10036TIP3 OH284730 10.992 7.426 14.372 -0.2785 0.3487 -0.0176 +10036TIP3 H184731 11.007 7.448 14.280 3.4347 1.1621 0.6290 +10036TIP3 H284732 11.006 7.508 14.419 1.5069 -0.7509 1.4999 +10037TIP3 OH284733 3.661 1.665 13.830 -0.3133 0.7803 -0.4461 +10037TIP3 H184734 3.620 1.594 13.880 -2.6303 2.8022 0.7543 +10037TIP3 H284735 3.753 1.642 13.826 -0.5060 -0.9153 2.3524 +10038TIP3 OH284736 10.196 1.954 12.893 -0.2790 0.4440 -0.2003 +10038TIP3 H184737 10.286 1.926 12.908 -0.5394 -0.2322 0.1184 +10038TIP3 H284738 10.202 2.050 12.889 0.4530 0.4053 -0.1962 +10039TIP3 OH284739 4.320 10.781 9.394 0.2081 0.5276 0.2694 +10039TIP3 H184740 4.349 10.870 9.374 0.6487 0.5017 0.8051 +10039TIP3 H284741 4.395 10.725 9.374 -0.2886 0.1870 -0.7388 +10040TIP3 OH284742 7.532 10.737 10.773 -0.0912 0.0044 -0.8852 +10040TIP3 H184743 7.574 10.722 10.688 1.5232 0.8346 -0.2700 +10040TIP3 H284744 7.503 10.650 10.801 0.6989 -0.5056 -1.6127 +10041TIP3 OH284745 3.663 11.101 12.515 0.6191 0.2015 0.8538 +10041TIP3 H184746 3.595 11.117 12.449 0.5312 -1.7462 0.4126 +10041TIP3 H284747 3.664 11.182 12.567 -0.8042 0.9660 -0.1952 +10042TIP3 OH284748 11.241 2.951 15.186 0.0620 -0.1965 -0.1905 +10042TIP3 H184749 11.154 2.955 15.148 -1.1010 -0.6258 2.2708 +10042TIP3 H284750 11.246 3.028 15.242 1.7132 0.4035 -1.0825 +10043TIP3 OH284751 6.212 0.184 7.545 0.9114 -0.2800 -0.1940 +10043TIP3 H184752 6.291 0.179 7.490 0.7944 -1.7627 -0.2568 +10043TIP3 H284753 6.143 0.210 7.484 1.0862 -0.3393 -0.4210 +10044TIP3 OH284754 5.745 9.791 14.482 0.4099 0.5170 -0.2407 +10044TIP3 H184755 5.771 9.855 14.549 -1.5769 -0.2975 1.4384 +10044TIP3 H284756 5.809 9.721 14.489 0.0390 0.2883 1.0891 +10045TIP3 OH284757 8.666 8.352 8.802 -0.8489 0.1325 0.3603 +10045TIP3 H184758 8.619 8.429 8.834 -0.3629 0.8417 -0.6057 +10045TIP3 H284759 8.758 8.376 8.809 -0.6010 -1.0520 1.7535 +10046TIP3 OH284760 4.715 6.065 9.155 0.4396 0.5351 0.8596 +10046TIP3 H184761 4.718 6.138 9.093 -0.6727 -0.2098 -0.0947 +10046TIP3 H284762 4.751 5.991 9.106 -1.4313 -0.3123 0.7094 +10047TIP3 OH284763 7.869 3.790 10.384 0.5822 0.5098 -0.3633 +10047TIP3 H184764 7.903 3.879 10.371 1.8961 0.0503 -0.2261 +10047TIP3 H284765 7.790 3.787 10.330 0.4701 1.7810 -0.3088 +10048TIP3 OH284766 1.549 5.591 9.558 0.1003 0.7371 0.6127 +10048TIP3 H184767 1.476 5.616 9.502 -0.5076 -0.3198 0.8960 +10048TIP3 H284768 1.553 5.495 9.550 1.7188 0.8086 0.2822 +10049TIP3 OH284769 4.803 10.272 9.595 0.3446 0.3081 -0.4667 +10049TIP3 H184770 4.811 10.305 9.685 0.8232 -0.6738 -0.1376 +10049TIP3 H284771 4.710 10.277 9.575 -0.0367 -1.1665 0.7644 +10050TIP3 OH284772 6.040 11.180 14.606 -0.1911 -0.4534 0.4829 +10050TIP3 H184773 6.071 11.134 14.684 0.2802 0.1250 0.6429 +10050TIP3 H284774 6.066 11.123 14.533 -0.7333 -1.0512 0.7470 +10051TIP3 OH284775 6.733 10.584 11.074 -0.6053 -0.2912 0.3450 +10051TIP3 H184776 6.661 10.618 11.020 -1.3492 2.6202 2.8655 +10051TIP3 H284777 6.690 10.551 11.152 0.6517 -0.8201 0.8262 +10052TIP3 OH284778 9.986 7.259 12.399 0.2847 -0.4358 0.0447 +10052TIP3 H184779 9.926 7.232 12.469 1.4553 -1.6435 0.6185 +10052TIP3 H284780 9.929 7.294 12.330 -0.9139 0.8746 1.6051 +10053TIP3 OH284781 8.733 1.497 14.268 0.0551 -0.9368 0.0555 +10053TIP3 H184782 8.684 1.572 14.234 -0.9712 -1.8472 -0.5222 +10053TIP3 H284783 8.683 1.420 14.240 2.8599 -2.0679 -2.3693 +10054TIP3 OH284784 9.684 3.889 9.755 -0.1410 0.2326 -0.2577 +10054TIP3 H184785 9.772 3.911 9.783 -0.6163 0.4108 1.1828 +10054TIP3 H284786 9.675 3.796 9.772 -0.3048 0.2583 -0.1999 +10055TIP3 OH284787 9.988 1.816 14.252 0.1422 -0.3120 -0.4956 +10055TIP3 H184788 9.916 1.869 14.286 -0.2884 -0.8460 -0.5674 +10055TIP3 H284789 9.955 1.727 14.252 0.0789 -0.3377 -2.4279 +10056TIP3 OH284790 7.015 0.524 13.360 0.2003 0.2849 -0.3589 +10056TIP3 H184791 7.083 0.492 13.419 0.3466 0.8199 -0.2238 +10056TIP3 H284792 6.933 0.491 13.397 0.1700 1.6193 0.8820 +10057TIP3 OH284793 6.333 5.298 11.944 -0.0455 0.0679 0.1569 +10057TIP3 H184794 6.385 5.222 11.918 1.6781 1.1600 0.2736 +10057TIP3 H284795 6.355 5.365 11.879 -0.1679 1.0091 1.0713 +10058TIP3 OH284796 9.572 8.460 13.169 0.2084 -0.1075 0.3414 +10058TIP3 H184797 9.546 8.450 13.261 -2.0530 -0.1907 -0.2292 +10058TIP3 H284798 9.489 8.454 13.121 1.0976 1.7053 -1.5610 +10059TIP3 OH284799 7.678 3.280 11.780 -0.7913 -0.2089 -0.1577 +10059TIP3 H184800 7.648 3.353 11.726 -1.8704 0.6712 1.5351 +10059TIP3 H284801 7.761 3.309 11.817 -0.3846 -0.5432 -0.7884 +10060TIP3 OH284802 1.223 2.594 14.583 0.3563 0.0878 0.2598 +10060TIP3 H184803 1.241 2.568 14.492 -0.3212 -1.8374 0.6282 +10060TIP3 H284804 1.149 2.540 14.609 -1.0677 2.3722 1.2101 +10061TIP3 OH284805 3.067 7.579 14.794 0.4526 -0.0459 0.5794 +10061TIP3 H184806 2.993 7.573 14.734 -0.1457 -0.7274 1.3651 +10061TIP3 H284807 3.031 7.617 14.874 0.5740 -1.7659 1.5052 +10062TIP3 OH284808 7.122 5.797 9.978 0.3876 -0.1927 -0.5424 +10062TIP3 H184809 7.075 5.749 10.046 2.0913 -1.6007 -0.2599 +10062TIP3 H284810 7.065 5.794 9.902 0.1330 -2.1809 -0.3317 +10063TIP3 OH284811 10.688 2.348 14.494 0.5773 -0.0638 0.0460 +10063TIP3 H184812 10.742 2.366 14.571 -1.1437 1.5484 0.9506 +10063TIP3 H284813 10.684 2.431 14.447 -2.3510 0.4056 0.8937 +10064TIP3 OH284814 4.560 7.867 10.992 0.2604 -0.6425 0.0683 +10064TIP3 H184815 4.579 7.857 11.085 1.1601 2.2778 0.2846 +10064TIP3 H284816 4.466 7.881 10.987 0.3006 -0.1432 0.6241 +10065TIP3 OH284817 3.134 3.510 12.312 0.2662 0.5982 0.2609 +10065TIP3 H184818 3.135 3.533 12.219 -1.2549 -2.0539 -0.5054 +10065TIP3 H284819 3.199 3.441 12.321 1.3009 1.6697 1.4880 +10066TIP3 OH284820 7.834 4.642 14.108 0.2954 0.3816 -0.0824 +10066TIP3 H184821 7.923 4.672 14.124 1.6758 -2.2044 -2.0317 +10066TIP3 H284822 7.816 4.581 14.180 0.2147 0.6606 0.1365 +10067TIP3 OH284823 5.760 10.176 12.062 0.2654 -0.8866 0.1137 +10067TIP3 H184824 5.796 10.248 12.010 -1.0772 -1.2066 -1.3365 +10067TIP3 H284825 5.709 10.219 12.131 0.2229 -0.4608 -0.1810 +10068TIP3 OH284826 5.160 0.911 11.935 0.0266 -0.0025 0.0369 +10068TIP3 H184827 5.090 0.904 11.871 -0.6418 -0.5332 0.8133 +10068TIP3 H284828 5.116 0.914 12.020 0.9425 -0.5069 0.5482 +10069TIP3 OH284829 1.083 5.605 12.873 0.0661 0.1249 -0.3418 +10069TIP3 H184830 0.991 5.608 12.901 -0.0440 -0.2027 -0.6602 +10069TIP3 H284831 1.086 5.534 12.809 0.8885 -1.0455 0.9372 +10070TIP3 OH284832 2.240 0.972 8.462 0.0285 -0.7564 0.5077 +10070TIP3 H184833 2.279 1.028 8.530 0.8090 -0.0486 -0.4942 +10070TIP3 H284834 2.146 0.978 8.477 0.2058 -1.2464 2.0050 +10071TIP3 OH284835 9.112 9.431 0.653 0.0461 -0.4641 -0.3681 +10071TIP3 H184836 9.046 9.365 0.632 -0.9504 0.2166 0.5364 +10071TIP3 H284837 9.154 9.449 0.569 -1.0586 -0.7550 -1.0106 +10072TIP3 OH284838 3.715 2.299 12.346 -0.0803 0.7247 0.2357 +10072TIP3 H184839 3.788 2.359 12.356 1.9078 -1.7385 1.7980 +10072TIP3 H284840 3.657 2.319 12.420 0.2655 1.0425 0.4205 +10073TIP3 OH284841 3.179 3.514 8.805 -0.4404 -0.4872 -0.0118 +10073TIP3 H184842 3.173 3.608 8.784 1.1087 -0.7553 -1.9730 +10073TIP3 H284843 3.088 3.485 8.808 -0.9890 1.1904 1.4053 +10074TIP3 OH284844 9.706 2.227 13.333 0.8230 -0.0199 -0.1782 +10074TIP3 H184845 9.767 2.297 13.355 -0.4297 0.9639 0.2885 +10074TIP3 H284846 9.668 2.255 13.249 -0.0630 0.1495 0.2668 +10075TIP3 OH284847 5.454 6.532 13.322 0.2489 -0.1684 0.2749 +10075TIP3 H184848 5.540 6.531 13.282 -0.1713 0.5363 -0.7057 +10075TIP3 H284849 5.469 6.563 13.412 0.9543 0.4871 -0.0579 +10076TIP3 OH284850 7.430 9.042 10.265 -0.1590 0.2735 -0.6028 +10076TIP3 H184851 7.446 9.055 10.359 -2.5516 2.1589 -0.3621 +10076TIP3 H284852 7.390 8.955 10.260 1.6271 -0.6367 -0.1782 +10077TIP3 OH284853 2.839 7.900 2.083 0.1589 -0.2940 -0.2212 +10077TIP3 H184854 2.838 7.820 2.031 2.5342 0.6252 -1.8193 +10077TIP3 H284855 2.900 7.882 2.154 0.3301 -0.0637 -0.3084 +10078TIP3 OH284856 4.955 0.032 12.674 -0.5467 -0.4459 -0.0378 +10078TIP3 H184857 4.919 -0.056 12.684 -0.1159 -0.4210 2.3162 +10078TIP3 H284858 4.986 0.036 12.584 0.8066 -3.2357 0.2175 +10079TIP3 OH284859 0.249 9.196 11.457 -1.3413 0.4043 0.1136 +10079TIP3 H184860 0.263 9.277 11.506 -1.7271 1.2418 -1.1183 +10079TIP3 H284861 0.172 9.214 11.403 -1.7234 -0.9640 0.1695 +10080TIP3 OH284862 5.551 2.188 12.277 -0.2295 -0.2674 0.1986 +10080TIP3 H184863 5.628 2.175 12.222 0.4471 -1.5071 1.3577 +10080TIP3 H284864 5.499 2.108 12.263 -2.5155 1.4847 -2.2957 +10081TIP3 OH284865 1.499 1.082 12.263 -0.5242 -0.9106 0.1305 +10081TIP3 H184866 1.505 0.987 12.264 -2.8736 -1.2468 -3.2176 +10081TIP3 H284867 1.413 1.101 12.302 -0.4340 -0.2300 0.0139 +10082TIP3 OH284868 11.165 1.408 9.642 0.6723 0.3274 -0.2304 +10082TIP3 H184869 11.085 1.387 9.593 0.9477 -0.1894 -0.4745 +10082TIP3 H284870 11.140 1.401 9.734 0.2941 0.7362 -0.3025 +10083TIP3 OH284871 9.954 7.706 13.060 0.2276 0.7104 0.0171 +10083TIP3 H184872 9.897 7.772 13.019 0.1877 -0.4884 -2.0170 +10083TIP3 H284873 10.022 7.690 12.994 -0.0093 -1.5499 0.2551 +10084TIP3 OH284874 4.663 1.599 9.040 -0.5162 0.5980 -0.0729 +10084TIP3 H184875 4.669 1.591 9.135 -0.2799 -1.8544 -0.2418 +10084TIP3 H284876 4.578 1.640 9.025 -1.5102 -0.9370 1.1416 +10085TIP3 OH284877 10.072 3.575 13.649 0.5359 0.1552 -0.1717 +10085TIP3 H184878 10.011 3.557 13.578 1.0164 1.0597 -0.8238 +10085TIP3 H284879 10.026 3.637 13.706 0.2830 -0.3044 0.1264 +10086TIP3 OH284880 8.631 4.447 9.494 -0.4883 0.1474 0.0802 +10086TIP3 H184881 8.539 4.469 9.506 -0.0131 1.5218 1.4824 +10086TIP3 H284882 8.671 4.462 9.580 1.2589 0.6984 -0.7883 +10087TIP3 OH284883 5.774 11.450 1.284 1.0417 -0.2219 0.5720 +10087TIP3 H184884 5.791 11.452 1.378 -0.5586 -0.5343 0.9135 +10087TIP3 H284885 5.855 11.479 1.244 1.6843 0.1533 2.0614 +10088TIP3 OH284886 1.817 3.681 7.628 0.0140 -0.2439 0.2176 +10088TIP3 H184887 1.816 3.686 7.533 -2.0600 -0.6856 0.1628 +10088TIP3 H284888 1.872 3.754 7.656 -0.5400 0.7991 -1.2985 +10089TIP3 OH284889 7.784 5.848 10.706 -0.1595 0.1094 0.0413 +10089TIP3 H184890 7.699 5.827 10.745 0.5195 -0.1845 1.4155 +10089TIP3 H284891 7.798 5.780 10.640 -0.8158 -0.0683 0.0806 +10090TIP3 OH284892 11.400 0.299 10.584 -0.2966 -0.0027 -0.0966 +10090TIP3 H184893 11.399 0.266 10.494 -0.0266 -1.3739 0.3671 +10090TIP3 H284894 11.450 0.233 10.633 -0.3012 0.7953 1.0326 +10091TIP3 OH284895 5.364 2.925 15.140 0.1568 0.2781 -0.1721 +10091TIP3 H184896 5.392 3.013 15.114 0.0377 -0.1799 -1.9753 +10091TIP3 H284897 5.435 2.868 15.110 0.6883 -0.1833 1.8371 +10092TIP3 OH284898 4.683 5.983 8.079 0.0534 0.3983 -0.1674 +10092TIP3 H184899 4.620 5.972 8.150 0.3927 0.6706 0.1765 +10092TIP3 H284900 4.766 5.952 8.115 -0.0494 -0.7814 -0.8997 +10093TIP3 OH284901 10.902 3.871 7.913 0.1172 0.0329 -0.0503 +10093TIP3 H184902 10.860 3.867 7.827 0.1008 -0.7828 -0.0147 +10093TIP3 H284903 10.979 3.813 7.905 -0.3839 -0.7768 0.7399 +10094TIP3 OH284904 5.729 9.734 10.607 0.7014 -0.3088 0.1258 +10094TIP3 H184905 5.725 9.656 10.662 -0.3559 0.3108 1.0022 +10094TIP3 H284906 5.638 9.749 10.581 1.0905 -0.1466 -1.1715 +10095TIP3 OH284907 0.181 5.888 8.204 0.4721 -0.0480 -0.1349 +10095TIP3 H184908 0.186 5.885 8.109 -1.5209 2.0778 -0.3927 +10095TIP3 H284909 0.136 5.807 8.229 1.4695 -0.8701 -0.9078 +10096TIP3 OH284910 3.719 2.678 7.581 -0.0027 -0.2926 -0.4515 +10096TIP3 H184911 3.680 2.693 7.495 -1.1602 -1.0624 -0.0858 +10096TIP3 H284912 3.707 2.761 7.628 0.9069 0.2304 -1.1139 +10097TIP3 OH284913 7.031 10.748 11.753 0.2497 -0.2771 0.2143 +10097TIP3 H184914 6.965 10.813 11.779 0.0800 -0.5357 0.4380 +10097TIP3 H284915 6.995 10.665 11.784 -0.2411 -0.6800 -1.3499 +10098TIP3 OH284916 7.486 5.827 14.575 0.1279 -0.2125 0.3860 +10098TIP3 H184917 7.575 5.814 14.608 0.3485 -0.1107 -0.1450 +10098TIP3 H284918 7.494 5.901 14.514 -0.5136 0.4248 1.0614 +10099TIP3 OH284919 7.548 7.083 9.145 0.0954 -0.0926 -0.8052 +10099TIP3 H184920 7.643 7.098 9.141 -0.3586 3.2193 -1.9455 +10099TIP3 H284921 7.540 6.988 9.158 3.5456 -0.3263 1.0102 +10100TIP3 OH284922 6.409 8.830 12.225 0.2327 0.4728 -0.2831 +10100TIP3 H184923 6.475 8.899 12.231 0.1361 0.5136 0.4599 +10100TIP3 H284924 6.453 8.758 12.182 0.3026 1.0328 -1.1790 +10101TIP3 OH284925 1.752 2.459 14.668 -0.0774 0.0880 0.3483 +10101TIP3 H184926 1.798 2.428 14.746 -0.8159 1.0826 1.2190 +10101TIP3 H284927 1.740 2.381 14.614 0.6635 -0.5792 1.1220 +10102TIP3 OH284928 10.770 4.435 14.176 -0.3434 -0.1636 -0.0482 +10102TIP3 H184929 10.732 4.350 14.152 -0.1165 0.0521 -1.2151 +10102TIP3 H284930 10.861 4.430 14.145 -0.2499 0.4036 0.1273 +10103TIP3 OH284931 8.912 3.167 10.228 0.4514 0.6164 0.5401 +10103TIP3 H184932 8.945 3.095 10.282 -0.3559 -0.9837 -1.0295 +10103TIP3 H284933 8.860 3.220 10.289 -0.1905 -0.9611 1.4167 +10104TIP3 OH284934 6.508 6.354 9.606 0.2689 -0.2800 0.1271 +10104TIP3 H184935 6.591 6.322 9.569 0.6808 1.5648 -0.6978 +10104TIP3 H284936 6.450 6.362 9.531 -0.2549 -0.4012 0.5178 +10105TIP3 OH284937 7.277 11.413 8.161 0.1266 -0.0519 0.0618 +10105TIP3 H184938 7.298 11.487 8.102 0.5478 -0.7758 -0.7223 +10105TIP3 H284939 7.192 11.383 8.131 0.4744 -0.6103 -0.3845 +10106TIP3 OH284940 0.541 0.581 9.739 -0.2945 0.5515 -0.1756 +10106TIP3 H184941 0.569 0.550 9.825 -0.0461 2.3252 0.4231 +10106TIP3 H284942 0.520 0.501 9.690 2.0545 -0.6536 0.6354 +10107TIP3 OH284943 7.362 3.555 12.453 0.0628 0.6218 0.2028 +10107TIP3 H184944 7.421 3.621 12.489 0.6596 -0.3723 1.1020 +10107TIP3 H284945 7.330 3.507 12.530 -2.8260 1.8409 -0.1184 +10108TIP3 OH284946 3.718 8.897 14.510 0.0962 0.4033 0.0301 +10108TIP3 H184947 3.641 8.862 14.465 -0.0013 -0.3703 0.7627 +10108TIP3 H284948 3.777 8.925 14.440 -0.2487 -0.3394 -0.5667 +10109TIP3 OH284949 9.386 1.480 14.337 -0.3507 0.1174 -0.1967 +10109TIP3 H184950 9.357 1.564 14.374 -2.4881 -0.6584 0.0024 +10109TIP3 H284951 9.409 1.500 14.247 -2.8315 0.5958 -0.7785 +10110TIP3 OH284952 5.194 5.239 9.013 0.0148 -0.1718 -1.1126 +10110TIP3 H184953 5.278 5.192 9.009 1.3053 1.9428 -0.6877 +10110TIP3 H284954 5.128 5.173 8.992 1.6380 -2.2822 0.0446 +10111TIP3 OH284955 9.910 10.180 8.298 0.1165 0.4761 0.6073 +10111TIP3 H184956 10.000 10.165 8.326 0.3536 1.1963 0.2520 +10111TIP3 H284957 9.862 10.195 8.379 0.4837 0.9419 0.7403 +10112TIP3 OH284958 10.176 9.760 12.321 -0.5985 0.2752 -0.0320 +10112TIP3 H184959 10.195 9.792 12.232 0.7410 0.3311 0.2509 +10112TIP3 H284960 10.132 9.676 12.307 0.2792 -0.0844 -0.7595 +10113TIP3 OH284961 3.189 0.197 10.205 -0.7894 -0.0237 -0.1867 +10113TIP3 H184962 3.214 0.290 10.205 -1.4311 0.1880 -1.6290 +10113TIP3 H284963 3.099 0.197 10.171 -1.1771 -1.1026 0.7865 +10114TIP3 OH284964 9.059 7.728 11.510 -0.1893 0.7633 -0.3435 +10114TIP3 H184965 9.120 7.732 11.437 -0.6916 -1.6905 -0.9839 +10114TIP3 H284966 8.975 7.704 11.470 -0.6467 0.1133 0.9407 +10115TIP3 OH284967 11.391 9.793 11.682 0.3669 0.5305 -0.0665 +10115TIP3 H184968 11.376 9.798 11.776 0.1966 1.4838 -0.1339 +10115TIP3 H284969 11.363 9.878 11.648 2.6428 1.1277 -0.6582 +10116TIP3 OH284970 8.153 0.400 14.269 0.3502 -0.1269 -0.2085 +10116TIP3 H184971 8.143 0.305 14.267 1.9977 -0.3384 0.1280 +10116TIP3 H284972 8.155 0.425 14.176 0.6293 -0.5178 -0.3126 +10117TIP3 OH284973 1.858 3.635 8.083 0.0662 -0.1345 0.1844 +10117TIP3 H184974 1.923 3.592 8.138 1.5201 -1.0360 -2.1027 +10117TIP3 H284975 1.907 3.662 8.005 -2.0789 0.1238 -1.1505 +10118TIP3 OH284976 10.357 5.430 7.971 -0.1885 -0.1278 -0.7230 +10118TIP3 H184977 10.411 5.496 7.929 -1.2967 1.4415 0.2119 +10118TIP3 H284978 10.420 5.370 8.012 0.9093 1.8924 0.7192 +10119TIP3 OH284979 1.094 2.783 10.295 -0.2249 -0.2921 -0.6768 +10119TIP3 H184980 1.094 2.878 10.306 0.9579 -0.2689 -0.8121 +10119TIP3 H284981 1.001 2.761 10.286 -0.7634 0.5441 1.8343 +10120TIP3 OH284982 5.375 7.638 10.536 0.0221 -0.3976 0.5523 +10120TIP3 H184983 5.379 7.567 10.472 -1.9830 0.3652 -0.4869 +10120TIP3 H284984 5.465 7.672 10.539 0.3610 -1.0317 -1.1969 +10121TIP3 OH284985 8.424 10.081 10.661 -0.0490 -0.1444 0.4631 +10121TIP3 H184986 8.348 10.138 10.649 -0.4837 -0.8593 -0.2806 +10121TIP3 H284987 8.441 10.044 10.574 1.1188 -0.0405 0.6282 +10122TIP3 OH284988 2.899 10.467 10.910 0.1711 0.1450 -0.5029 +10122TIP3 H184989 2.880 10.404 10.979 -0.6026 0.3496 -0.5208 +10122TIP3 H284990 2.994 10.460 10.896 0.5944 1.0629 1.5146 +10123TIP3 OH284991 3.918 6.422 9.824 0.1821 -0.2931 -0.2007 +10123TIP3 H184992 3.995 6.443 9.877 -1.6365 0.9082 2.1604 +10123TIP3 H284993 3.873 6.505 9.813 -0.9260 -1.0040 -1.3245 +10124TIP3 OH284994 6.361 7.932 7.646 0.5671 0.4747 -0.4422 +10124TIP3 H184995 6.272 7.908 7.622 -0.2584 2.8726 0.0089 +10124TIP3 H284996 6.383 8.006 7.590 2.2818 -0.0016 -0.4790 +10125TIP3 OH284997 2.268 1.556 14.495 0.3845 -0.3506 0.7890 +10125TIP3 H184998 2.234 1.490 14.555 2.1583 -1.6558 0.4324 +10125TIP3 H284999 2.354 1.579 14.531 0.5425 0.4491 -0.0731 +10126TIP3 OH285000 1.534 0.859 15.051 0.0812 -0.0673 0.0702 +10126TIP3 H185001 1.455 0.805 15.039 0.1183 -0.1012 -0.0217 +10126TIP3 H285002 1.603 0.795 15.067 0.2398 -0.0810 -0.6351 +10127TIP3 OH285003 1.935 7.484 11.431 -0.7075 -0.7730 -0.4358 +10127TIP3 H185004 1.865 7.549 11.430 -0.3047 -0.3380 -0.5437 +10127TIP3 H285005 1.892 7.402 11.407 -1.3726 -0.7052 0.4540 +10128TIP3 OH285006 11.081 7.927 13.758 -0.3420 0.0961 0.0354 +10128TIP3 H185007 11.172 7.914 13.729 -0.0147 1.4147 0.3864 +10128TIP3 H285008 11.032 7.857 13.715 1.1778 -2.0830 1.6480 +10129TIP3 OH285009 0.149 8.688 9.212 -0.1330 -0.1380 -0.1963 +10129TIP3 H185010 0.077 8.693 9.276 0.5468 3.1890 0.5104 +10129TIP3 H285011 0.225 8.722 9.260 1.3978 -1.4429 -1.6032 +10130TIP3 OH285012 8.584 7.121 9.698 0.1385 0.2118 -0.2493 +10130TIP3 H185013 8.623 7.126 9.611 -3.3076 1.0194 -1.8900 +10130TIP3 H285014 8.509 7.062 9.689 -0.9661 1.1588 1.8633 +10131TIP3 OH285015 4.816 10.302 13.664 -0.1081 0.0424 -0.3295 +10131TIP3 H185016 4.869 10.243 13.717 -0.2036 -0.4220 -0.7304 +10131TIP3 H285017 4.876 10.370 13.636 -0.2998 0.8893 1.2324 +10132TIP3 OH285018 9.059 2.876 10.186 -0.2695 0.2998 -0.5497 +10132TIP3 H185019 9.037 2.847 10.274 -1.0226 1.3274 -0.3689 +10132TIP3 H285020 9.042 2.800 10.130 -0.2072 -0.2242 0.1381 +10133TIP3 OH285021 11.331 3.808 14.395 -0.6597 -0.1442 -0.5866 +10133TIP3 H185022 11.322 3.795 14.489 1.1461 -0.2745 -0.3981 +10133TIP3 H285023 11.314 3.721 14.357 -2.1487 0.0689 -0.4868 +10134TIP3 OH285024 2.109 0.786 14.688 0.1580 0.4167 -0.7280 +10134TIP3 H185025 2.101 0.863 14.744 0.9952 -0.1088 0.1483 +10134TIP3 H285026 2.121 0.713 14.749 -0.3233 -0.3784 -1.5506 +10135TIP3 OH285027 0.093 0.301 8.184 0.2398 -1.0115 -0.0377 +10135TIP3 H185028 0.001 0.296 8.157 -0.4696 1.9495 1.3810 +10135TIP3 H285029 0.093 0.269 8.275 0.9305 -2.3240 -0.4691 +10136TIP3 OH285030 4.366 3.173 12.205 0.3029 -0.7375 -0.2696 +10136TIP3 H185031 4.355 3.217 12.121 -0.4252 -0.5745 -0.0915 +10136TIP3 H285032 4.459 3.186 12.227 -0.1030 1.7019 0.2968 +10137TIP3 OH285033 7.323 2.195 13.813 -0.2111 -0.1069 -0.1595 +10137TIP3 H185034 7.346 2.210 13.905 0.5811 -1.1426 -0.1685 +10137TIP3 H285035 7.252 2.256 13.796 1.1325 1.7498 0.5005 +10138TIP3 OH285036 0.332 10.504 13.559 -0.1288 -0.1442 0.0148 +10138TIP3 H185037 0.369 10.540 13.479 0.2904 -0.9479 -0.1707 +10138TIP3 H285038 0.256 10.558 13.577 1.1847 1.6191 0.4713 +10139TIP3 OH285039 4.220 2.323 10.799 -0.3071 -0.2522 0.1910 +10139TIP3 H185040 4.197 2.338 10.891 -0.4095 -0.5711 0.2190 +10139TIP3 H285041 4.172 2.389 10.750 -0.8762 -0.5817 0.2989 +10140TIP3 OH285042 4.204 6.123 14.617 0.3998 -0.3269 0.3503 +10140TIP3 H185043 4.240 6.159 14.698 0.1265 0.2562 0.2223 +10140TIP3 H285044 4.252 6.167 14.548 -1.3348 1.3834 0.1508 +10141TIP3 OH285045 0.553 8.285 13.772 0.1360 0.0638 0.0015 +10141TIP3 H185046 0.550 8.350 13.842 0.2494 1.6739 -1.3933 +10141TIP3 H285047 0.500 8.325 13.702 0.4134 -1.2584 -0.9926 +10142TIP3 OH285048 0.904 4.064 9.648 -0.0363 -0.1826 0.0527 +10142TIP3 H185049 0.927 4.006 9.720 0.7700 -0.8484 -0.7300 +10142TIP3 H285050 0.964 4.138 9.656 0.3334 -0.4563 -0.1793 +10143TIP3 OH285051 11.385 5.928 11.007 -0.0783 -0.0187 0.5588 +10143TIP3 H185052 11.461 5.895 11.055 0.1998 -0.9280 -0.4663 +10143TIP3 H285053 11.421 5.967 10.928 -0.5607 1.1753 0.8883 +10144TIP3 OH285054 0.575 10.292 9.804 0.2001 0.3066 -0.2000 +10144TIP3 H185055 0.647 10.252 9.755 -0.5098 -0.3857 -0.7081 +10144TIP3 H285056 0.512 10.221 9.816 -1.0961 1.2623 -1.1120 +10145TIP3 OH285057 4.904 11.224 7.240 0.2109 0.2621 -0.1619 +10145TIP3 H185058 4.957 11.179 7.174 -1.6973 -0.0347 -1.5700 +10145TIP3 H285059 4.853 11.155 7.282 -0.1843 0.7150 0.1216 +10146TIP3 OH285060 2.238 11.303 9.147 0.1513 -0.1778 -0.4604 +10146TIP3 H185061 2.224 11.213 9.176 -1.5286 0.5952 1.4036 +10146TIP3 H285062 2.333 11.314 9.147 0.3404 -1.5915 0.4980 +10147TIP3 OH285063 10.007 2.493 14.642 0.1026 -0.1544 -0.0074 +10147TIP3 H185064 10.084 2.480 14.698 1.7908 -1.2456 -2.4005 +10147TIP3 H285065 9.960 2.410 14.647 -1.2214 0.6332 1.7381 +10148TIP3 OH285066 9.883 6.755 10.901 0.2180 0.7073 -0.1923 +10148TIP3 H185067 9.900 6.738 10.809 0.0068 0.6848 -0.2286 +10148TIP3 H285068 9.790 6.734 10.913 0.6069 -0.8092 0.3800 +10149TIP3 OH285069 4.437 5.755 8.125 0.0739 -0.0907 -0.0631 +10149TIP3 H185070 4.390 5.677 8.097 -2.2822 0.7373 1.2786 +10149TIP3 H285071 4.524 5.723 8.151 -0.2066 -1.9343 -1.2457 +10150TIP3 OH285072 1.490 2.297 8.807 0.6858 0.0700 0.2528 +10150TIP3 H185073 1.513 2.362 8.741 -0.2658 0.3358 0.1572 +10150TIP3 H285074 1.442 2.347 8.873 -0.2646 -0.5684 0.0619 +10151TIP3 OH285075 0.274 3.630 13.094 0.0515 -0.0481 -0.0444 +10151TIP3 H185076 0.255 3.574 13.019 0.5486 -0.6594 0.2703 +10151TIP3 H285077 0.320 3.572 13.155 -1.1732 0.1701 1.1387 +10152TIP3 OH285078 7.459 3.158 7.678 -0.1266 0.4861 0.0629 +10152TIP3 H185079 7.496 3.169 7.765 -0.4582 -1.1099 0.4252 +10152TIP3 H285080 7.366 3.176 7.689 -0.3908 -0.9628 0.3230 +10153TIP3 OH285081 2.116 10.775 10.770 0.3779 -0.1264 0.3456 +10153TIP3 H185082 2.135 10.688 10.734 -0.2760 0.2434 -0.9570 +10153TIP3 H285083 2.021 10.782 10.767 0.3685 0.2945 1.2979 +10154TIP3 OH285084 10.102 5.268 10.835 0.2880 0.2874 0.9167 +10154TIP3 H185085 10.174 5.240 10.777 -0.2125 -0.4933 0.6596 +10154TIP3 H285086 10.037 5.198 10.827 -1.3538 1.8653 -0.3411 +10155TIP3 OH285087 10.384 2.940 9.784 0.1693 -0.2490 -0.2768 +10155TIP3 H185088 10.470 2.914 9.815 1.4125 3.8674 0.3278 +10155TIP3 H285089 10.323 2.897 9.844 1.8309 -1.9061 0.3321 +10156TIP3 OH285090 6.347 7.852 7.894 -0.7055 0.0222 0.2452 +10156TIP3 H185091 6.282 7.785 7.872 -1.0040 0.3273 0.1874 +10156TIP3 H285092 6.374 7.888 7.810 1.7785 -2.1338 -0.0108 +10157TIP3 OH285093 6.892 7.189 12.987 -0.0615 0.0576 0.0550 +10157TIP3 H185094 6.866 7.211 13.076 2.7966 -1.3001 1.3423 +10157TIP3 H285095 6.832 7.120 12.961 -0.8466 0.3815 0.9514 +10158TIP3 OH285096 0.318 4.144 9.022 -0.4835 -0.0229 -0.2587 +10158TIP3 H185097 0.311 4.220 9.079 0.2499 -0.3333 0.2487 +10158TIP3 H285098 0.384 4.088 9.062 -0.3521 -0.5090 -1.1113 +10159TIP3 OH285099 11.406 4.368 11.722 -0.3197 0.3102 -0.3414 +10159TIP3 H185100 11.391 4.282 11.762 1.2887 0.0164 -0.2911 +10159TIP3 H285101 11.501 4.381 11.729 -0.2993 1.2798 -1.9855 +10160TIP3 OH285102 0.799 0.433 8.831 -0.4421 -0.3112 0.3740 +10160TIP3 H185103 0.833 0.447 8.743 -0.0814 0.8378 0.6784 +10160TIP3 H285104 0.720 0.380 8.818 -0.0567 -0.6635 -0.5779 +10161TIP3 OH285105 1.237 3.928 13.105 -0.1728 0.1509 0.0459 +10161TIP3 H185106 1.156 3.944 13.154 0.1615 0.1942 0.5949 +10161TIP3 H285107 1.234 3.991 13.033 -0.8964 -0.2353 -0.2633 +10162TIP3 OH285108 10.343 0.637 7.825 -0.3011 -0.1264 -0.4759 +10162TIP3 H185109 10.362 0.576 7.897 -1.0700 -1.5043 -1.3755 +10162TIP3 H285110 10.269 0.689 7.857 0.5341 0.5375 0.4124 +10163TIP3 OH285111 6.589 9.032 12.270 -0.5319 0.5334 0.0942 +10163TIP3 H185112 6.683 9.015 12.264 -0.2741 1.1864 1.7871 +10163TIP3 H285113 6.578 9.116 12.225 0.0660 1.4941 1.6585 +10164TIP3 OH285114 10.310 7.999 12.946 -0.8763 -0.5395 -0.0896 +10164TIP3 H185115 10.292 8.087 12.977 -2.1836 -0.6275 -0.5433 +10164TIP3 H285116 10.330 8.009 12.853 -1.2512 -0.7319 -0.1960 +10165TIP3 OH285117 7.761 3.224 13.593 0.5497 -0.1289 0.0202 +10165TIP3 H185118 7.748 3.317 13.612 0.8296 0.0234 -0.5325 +10165TIP3 H285119 7.854 3.216 13.572 0.6625 -0.6491 0.6935 +10166TIP3 OH285120 8.791 4.890 11.390 -0.6112 0.0197 -0.0772 +10166TIP3 H185121 8.867 4.920 11.439 -0.1418 0.0885 -0.8239 +10166TIP3 H285122 8.784 4.952 11.317 0.8480 -2.0384 -2.1171 +10167TIP3 OH285123 3.771 5.920 10.319 0.0115 0.6667 0.2948 +10167TIP3 H185124 3.729 5.870 10.389 0.8058 1.5147 1.4049 +10167TIP3 H285125 3.703 5.980 10.288 -0.0441 0.9952 1.0404 +10168TIP3 OH285126 11.088 5.621 11.271 -0.4752 0.2313 0.5445 +10168TIP3 H185127 11.054 5.574 11.194 -1.3658 0.7568 0.6019 +10168TIP3 H285128 11.151 5.683 11.235 0.1822 -0.5026 0.3938 +10169TIP3 OH285129 3.237 11.177 10.254 -1.0846 0.2432 -0.5720 +10169TIP3 H185130 3.255 11.101 10.310 -3.3909 -0.4971 -0.7316 +10169TIP3 H285131 3.181 11.233 10.308 0.4217 1.7724 -0.5353 +10170TIP3 OH285132 5.813 5.694 9.251 -0.2903 0.1164 0.0040 +10170TIP3 H185133 5.858 5.722 9.172 -1.1788 -2.4474 -1.5416 +10170TIP3 H285134 5.720 5.701 9.230 -0.5567 -2.3366 0.0395 +10171TIP3 OH285135 8.203 7.826 10.347 -0.1673 0.1552 0.5965 +10171TIP3 H185136 8.128 7.885 10.356 -0.9661 -0.9164 1.1068 +10171TIP3 H285137 8.278 7.885 10.337 -0.9031 1.2588 1.3727 +10172TIP3 OH285138 2.800 10.047 11.731 -0.5821 -0.0350 -0.4775 +10172TIP3 H185139 2.820 10.055 11.638 -0.5426 -3.2217 -0.8529 +10172TIP3 H285140 2.731 10.111 11.747 -0.5824 0.5859 -2.6862 +10173TIP3 OH285141 1.642 3.901 12.074 -0.0084 0.2768 0.6191 +10173TIP3 H185142 1.591 3.971 12.033 0.9663 0.5467 -0.1636 +10173TIP3 H285143 1.646 3.926 12.167 -0.5670 0.6999 0.5318 +10174TIP3 OH285144 2.933 8.082 7.905 -0.0842 -0.2219 -0.7354 +10174TIP3 H185145 2.876 8.159 7.908 1.3749 0.8752 -0.3117 +10174TIP3 H285146 2.930 8.055 7.813 0.0793 0.9076 -1.0970 +10175TIP3 OH285147 2.275 9.401 8.559 -0.0744 0.3272 0.4479 +10175TIP3 H185148 2.297 9.328 8.502 -0.3052 0.3516 0.3286 +10175TIP3 H285149 2.290 9.368 8.648 0.1378 0.2417 0.3800 +10176TIP3 OH285150 6.128 1.807 10.043 0.1911 -0.4226 0.0784 +10176TIP3 H185151 6.220 1.810 10.070 0.9374 0.7925 -2.2978 +10176TIP3 H285152 6.110 1.714 10.031 0.7532 -0.7542 1.6305 +10177TIP3 OH285153 8.489 6.346 12.993 -0.0074 -0.7232 -0.0415 +10177TIP3 H185154 8.482 6.411 12.924 -0.7935 -0.2404 0.4753 +10177TIP3 H285155 8.494 6.397 13.074 -0.2748 -1.2974 0.3434 +10178TIP3 OH285156 8.321 9.853 13.740 0.1526 0.3563 0.7735 +10178TIP3 H185157 8.392 9.896 13.692 0.9869 0.0359 1.6885 +10178TIP3 H285158 8.244 9.866 13.685 0.6690 1.7469 0.3260 +10179TIP3 OH285159 3.509 5.154 8.137 -0.4697 0.1539 0.7580 +10179TIP3 H185160 3.499 5.139 8.231 0.6735 1.2572 1.0908 +10179TIP3 H285161 3.514 5.067 8.099 -0.7398 -0.3098 1.7480 +10180TIP3 OH285162 4.486 0.552 14.587 0.0387 0.5159 -0.1637 +10180TIP3 H185163 4.532 0.635 14.574 0.2806 0.4206 0.0807 +10180TIP3 H285164 4.554 0.491 14.614 -0.0562 0.1126 -0.8201 +10181TIP3 OH285165 2.976 5.675 11.069 0.0549 -0.8628 0.2290 +10181TIP3 H185166 2.975 5.581 11.052 -0.8988 -0.5530 -1.6931 +10181TIP3 H285167 2.917 5.685 11.144 -0.7797 -1.7045 -0.2758 +10182TIP3 OH285168 1.707 1.046 7.575 -0.0577 0.3362 0.3623 +10182TIP3 H185169 1.710 0.950 7.579 1.8408 0.3481 -0.1926 +10182TIP3 H285170 1.786 1.071 7.528 -0.9999 2.1525 -0.3535 +10183TIP3 OH285171 9.223 3.868 13.540 0.3856 0.2795 0.3762 +10183TIP3 H185172 9.241 3.861 13.633 1.5493 1.2177 0.2579 +10183TIP3 H285173 9.301 3.910 13.504 0.3460 -0.8509 -1.1586 +10184TIP3 OH285174 5.050 2.093 8.848 -0.4584 0.0896 -0.3486 +10184TIP3 H185175 5.022 2.038 8.775 0.9386 -2.8939 1.1827 +10184TIP3 H285176 4.983 2.079 8.916 -0.2564 0.5565 -0.0455 +10185TIP3 OH285177 8.049 9.870 15.267 0.1277 -0.0858 0.1934 +10185TIP3 H185178 8.110 9.944 15.263 -1.0411 0.9316 0.6311 +10185TIP3 H285179 8.017 9.871 15.357 0.1173 -1.1653 0.2134 +10186TIP3 OH285180 0.048 8.178 8.008 0.4853 -0.5079 0.4602 +10186TIP3 H185181 0.122 8.233 7.981 0.1696 -0.5416 -0.5228 +10186TIP3 H285182 0.090 8.102 8.049 1.0621 -0.9272 -0.8355 +10187TIP3 OH285183 6.789 6.884 11.605 -0.2470 -0.4338 0.1545 +10187TIP3 H185184 6.749 6.808 11.648 0.0841 -0.6824 0.0327 +10187TIP3 H285185 6.763 6.958 11.659 -0.5726 -0.6341 0.2785 +10188TIP3 OH285186 6.777 0.809 12.265 0.2109 -0.1201 0.4185 +10188TIP3 H185187 6.845 0.856 12.314 -0.3207 0.6857 0.4145 +10188TIP3 H285188 6.725 0.765 12.332 1.7837 -2.2432 0.3183 +10189TIP3 OH285189 9.276 4.767 9.759 -0.1337 0.0194 0.4362 +10189TIP3 H185190 9.186 4.794 9.776 0.3211 2.6856 -0.9352 +10189TIP3 H285191 9.281 4.757 9.664 1.2167 0.6987 0.4134 +10190TIP3 OH285192 7.023 11.214 7.720 0.1369 -0.2849 0.2717 +10190TIP3 H185193 6.996 11.161 7.645 0.4198 0.5371 -0.4252 +10190TIP3 H285194 6.941 11.246 7.758 0.0136 0.0941 -0.2914 +10191TIP3 OH285195 10.745 8.389 14.562 -0.0201 -0.9889 -0.1070 +10191TIP3 H185196 10.762 8.295 14.560 -3.0452 -1.8119 2.9363 +10191TIP3 H285197 10.803 8.423 14.630 -0.0929 -0.9959 -0.0408 +10192TIP3 OH285198 6.083 9.021 14.052 -0.3297 -0.0633 0.1463 +10192TIP3 H185199 6.043 9.090 14.105 -0.5923 -0.6147 0.6774 +10192TIP3 H285200 6.047 8.940 14.087 0.5091 -0.5156 -0.0176 +10193TIP3 OH285201 0.148 6.595 14.093 -0.1031 0.5895 0.0931 +10193TIP3 H185202 0.072 6.538 14.081 0.6689 -0.2009 -1.3258 +10193TIP3 H285203 0.120 6.680 14.060 -0.9162 0.7669 1.2075 +10194TIP3 OH285204 3.925 2.795 14.014 0.4930 -0.1920 -0.2001 +10194TIP3 H185205 3.922 2.707 14.051 -1.8213 0.4168 1.2735 +10194TIP3 H285206 3.844 2.802 13.964 0.4856 1.2103 -0.0124 +10195TIP3 OH285207 9.386 10.881 9.961 -0.0292 0.1621 0.2502 +10195TIP3 H185208 9.301 10.910 9.994 0.1858 -1.9926 3.1636 +10195TIP3 H285209 9.365 10.821 9.889 -0.9678 0.0089 0.6419 +10196TIP3 OH285210 8.928 4.356 12.271 0.3330 -0.1743 -0.4549 +10196TIP3 H185211 8.886 4.273 12.295 2.3154 -1.4201 -1.0542 +10196TIP3 H285212 8.893 4.376 12.184 0.3107 -0.7066 -0.5715 +10197TIP3 OH285213 4.934 3.088 12.805 0.1560 0.3855 -0.1780 +10197TIP3 H185214 4.958 3.177 12.833 1.1039 -0.1307 0.7527 +10197TIP3 H285215 4.970 3.080 12.717 -1.5169 1.5190 -1.0012 +10198TIP3 OH285216 9.755 2.082 11.417 0.3476 -0.3739 -0.5216 +10198TIP3 H185217 9.802 2.089 11.334 0.3839 -1.5692 -0.6271 +10198TIP3 H285218 9.677 2.031 11.397 -1.4938 2.2890 -0.5091 +10199TIP3 OH285219 10.605 0.901 11.280 0.0256 0.3244 -0.0482 +10199TIP3 H185220 10.620 0.953 11.200 -0.5871 0.6799 0.0607 +10199TIP3 H285221 10.516 0.868 11.271 0.0219 0.2059 0.4033 +10200TIP3 OH285222 10.683 0.085 8.449 -0.3709 0.3029 0.3254 +10200TIP3 H185223 10.656 0.112 8.537 0.5178 1.0387 0.3860 +10200TIP3 H285224 10.654 -0.006 8.442 -0.4021 0.2160 1.4004 +10201TIP3 OH285225 0.263 3.209 9.953 -0.4101 0.0667 -0.3584 +10201TIP3 H185226 0.198 3.261 9.905 1.2248 1.4987 -1.1061 +10201TIP3 H285227 0.295 3.145 9.888 0.1114 0.4663 -0.5035 +10202TIP3 OH285228 3.579 3.326 12.707 -0.3107 0.0533 0.2377 +10202TIP3 H185229 3.613 3.300 12.621 0.5198 0.1463 0.5285 +10202TIP3 H285230 3.525 3.403 12.689 1.0573 0.9994 -0.0402 +10203TIP3 OH285231 5.882 7.151 7.953 -0.4450 0.5337 0.7262 +10203TIP3 H185232 5.961 7.126 8.000 0.6995 1.7497 -0.4425 +10203TIP3 H285233 5.892 7.245 7.937 -1.1509 0.3410 -1.1847 +10204TIP3 OH285234 9.894 9.176 11.743 -0.2887 -0.2047 -0.5525 +10204TIP3 H185235 9.874 9.083 11.754 0.5764 -0.4652 -1.0261 +10204TIP3 H285236 9.986 9.177 11.715 -0.6768 0.7178 -1.8959 +10205TIP3 OH285237 7.525 4.222 12.641 0.2046 -0.3014 0.2993 +10205TIP3 H185238 7.560 4.302 12.681 0.4831 -1.1338 1.8436 +10205TIP3 H285239 7.581 4.207 12.565 2.7739 -1.0910 2.1835 +10206TIP3 OH285240 4.806 0.143 11.099 0.1692 0.2295 -0.3720 +10206TIP3 H185241 4.877 0.098 11.144 1.0199 0.9060 -1.0051 +10206TIP3 H285242 4.842 0.165 11.013 -0.7990 0.5921 -0.6966 +10207TIP3 OH285243 4.857 3.549 10.619 0.2938 0.0877 0.5653 +10207TIP3 H185244 4.819 3.462 10.604 -3.0700 1.8718 -3.2175 +10207TIP3 H285245 4.905 3.569 10.539 1.1169 1.6710 1.4016 +10208TIP3 OH285246 1.423 1.926 11.560 0.3232 -0.4082 -0.0073 +10208TIP3 H185247 1.483 1.994 11.528 0.6783 -1.1779 -1.0450 +10208TIP3 H285248 1.380 1.965 11.637 -0.6140 1.5639 -1.4486 +10209TIP3 OH285249 6.015 6.333 8.927 0.7466 0.3569 0.5553 +10209TIP3 H185250 5.971 6.414 8.902 0.2259 -0.2032 -0.4011 +10209TIP3 H285251 6.098 6.361 8.964 1.3513 1.2950 -1.3746 +10210TIP3 OH285252 9.652 2.820 14.127 0.0643 0.5359 0.5994 +10210TIP3 H185253 9.685 2.829 14.037 -0.6839 -1.9583 0.0114 +10210TIP3 H285254 9.705 2.882 14.177 0.3631 2.1700 -1.5670 +10211TIP3 OH285255 3.594 7.361 10.412 -0.0062 0.2096 -0.2075 +10211TIP3 H185256 3.626 7.444 10.378 0.0397 -0.5417 -2.1507 +10211TIP3 H285257 3.668 7.300 10.400 -0.6885 -0.5504 -0.7244 +10212TIP3 OH285258 6.440 8.818 9.747 0.2868 -0.5220 0.6531 +10212TIP3 H185259 6.453 8.723 9.750 1.4880 -0.3640 0.8333 +10212TIP3 H285260 6.404 8.835 9.660 0.8354 -1.0611 0.3140 +10213TIP3 OH285261 9.069 7.118 10.496 0.2659 -0.2070 -0.6631 +10213TIP3 H185262 9.006 7.049 10.476 -0.5601 0.3800 -0.1517 +10213TIP3 H285263 9.040 7.154 10.580 1.0346 0.3579 -0.6213 +10214TIP3 OH285264 7.825 10.174 13.685 0.4568 0.4325 -0.6099 +10214TIP3 H185265 7.850 10.232 13.756 -0.2725 1.2585 -0.9990 +10214TIP3 H285266 7.885 10.195 13.614 1.3514 -0.5727 -0.1748 +10215TIP3 OH285267 7.444 1.026 11.799 -0.2012 -0.0810 0.1337 +10215TIP3 H185268 7.520 1.069 11.760 0.2772 -0.6730 0.4045 +10215TIP3 H285269 7.405 1.094 11.855 -0.0799 0.3296 -0.2728 +10216TIP3 OH285270 5.621 0.261 8.213 -0.4415 -0.0196 -0.6663 +10216TIP3 H185271 5.662 0.341 8.179 0.5640 -0.0968 0.3186 +10216TIP3 H285272 5.528 0.284 8.223 -0.1600 1.0347 -0.3745 +10217TIP3 OH285273 11.128 7.448 11.351 -0.1097 0.0303 0.0924 +10217TIP3 H185274 11.067 7.510 11.311 -1.4144 -1.4221 -0.2233 +10217TIP3 H285275 11.084 7.418 11.430 -0.6527 -2.3651 -1.0505 +10218TIP3 OH285276 1.412 6.484 8.435 -0.3704 0.0349 0.3872 +10218TIP3 H185277 1.500 6.521 8.441 0.9652 -2.4007 -1.9897 +10218TIP3 H285278 1.385 6.502 8.345 -2.3654 0.7360 1.0769 +10219TIP3 OH285279 10.834 2.036 7.473 -0.4711 -0.0510 -0.0421 +10219TIP3 H185280 10.788 2.061 7.393 1.0985 1.8612 -0.4411 +10219TIP3 H285281 10.827 2.112 7.530 1.2014 -0.0891 0.2868 +10220TIP3 OH285282 1.794 11.238 9.998 -0.2098 0.4866 0.1872 +10220TIP3 H185283 1.856 11.191 9.943 0.9297 1.7255 0.3653 +10220TIP3 H285284 1.743 11.291 9.937 1.1725 1.9965 0.2629 +10221TIP3 OH285285 4.769 2.242 14.391 -0.7079 -0.0946 0.0408 +10221TIP3 H185286 4.777 2.290 14.309 1.8546 0.4551 0.5042 +10221TIP3 H285287 4.756 2.151 14.364 -1.1399 0.2391 -0.9322 +10222TIP3 OH285288 6.867 0.215 8.181 0.3914 -0.0685 0.0617 +10222TIP3 H185289 6.883 0.288 8.240 0.0893 0.6419 -0.7218 +10222TIP3 H285290 6.954 0.182 8.158 0.7092 1.8475 -1.7919 +10223TIP3 OH285291 11.097 3.028 14.653 0.5207 -0.8480 0.0345 +10223TIP3 H185292 11.064 3.031 14.743 2.4618 1.1417 0.7405 +10223TIP3 H285293 11.109 2.934 14.636 -0.5810 -1.3111 1.5397 +10224TIP3 OH285294 8.882 0.206 9.445 -0.3453 0.1604 -0.1738 +10224TIP3 H185295 8.882 0.268 9.518 0.1109 -0.2537 0.1873 +10224TIP3 H285296 8.916 0.256 9.371 -2.0087 0.9557 -0.4492 +10225TIP3 OH285297 2.759 6.612 8.563 -0.0542 -0.2215 0.4802 +10225TIP3 H185298 2.764 6.702 8.529 -1.1514 0.2887 1.6010 +10225TIP3 H285299 2.799 6.617 8.650 -0.7553 -0.6592 0.8342 +10226TIP3 OH285300 8.472 4.019 8.328 -0.0533 -0.1335 0.0698 +10226TIP3 H185301 8.551 4.004 8.379 0.3043 -0.7588 -0.6509 +10226TIP3 H285302 8.472 3.950 8.262 -0.4798 0.6665 -0.7968 +10227TIP3 OH285303 3.765 6.756 13.267 0.7300 0.2899 -0.6696 +10227TIP3 H185304 3.786 6.779 13.176 -0.7983 -0.2755 -1.1831 +10227TIP3 H285305 3.850 6.754 13.311 1.5979 -0.4553 -2.3195 +10228TIP3 OH285306 1.954 2.895 8.267 -0.1018 0.0555 0.3176 +10228TIP3 H185307 2.044 2.863 8.270 0.4458 1.5823 0.7953 +10228TIP3 H285308 1.956 2.979 8.313 -2.1907 -0.8088 2.1707 +10229TIP3 OH285309 2.627 10.840 10.624 0.1735 0.2735 0.2145 +10229TIP3 H185310 2.665 10.766 10.672 -0.6499 -0.2302 0.1266 +10229TIP3 H285311 2.537 10.846 10.657 -0.0971 0.5602 -0.5357 +10230TIP3 OH285312 1.344 11.324 7.764 -0.3603 -0.4162 -0.3608 +10230TIP3 H185313 1.427 11.321 7.716 -0.8795 -1.1413 -1.2310 +10230TIP3 H285314 1.335 11.416 7.789 1.8630 -0.6834 1.8423 +10231TIP3 OH285315 0.603 4.832 9.059 -0.4773 -0.3296 0.1262 +10231TIP3 H185316 0.523 4.786 9.035 -0.0885 -2.4027 2.4000 +10231TIP3 H285317 0.601 4.834 9.155 1.6429 0.5967 0.1922 +10232TIP3 OH285318 4.903 7.362 12.495 -0.0142 -0.7669 -0.3185 +10232TIP3 H185319 4.996 7.362 12.518 -0.5903 -1.2786 2.3992 +10232TIP3 H285320 4.881 7.270 12.481 0.1343 -0.5324 -2.3391 +10233TIP3 OH285321 3.923 3.698 9.346 0.5135 -0.0421 0.5430 +10233TIP3 H185322 3.908 3.690 9.251 0.9865 -0.5431 0.5030 +10233TIP3 H285323 3.930 3.792 9.361 -1.5345 0.1628 0.4007 +10234TIP3 OH285324 7.486 4.535 8.709 -0.1155 0.8849 -0.3634 +10234TIP3 H185325 7.452 4.517 8.622 -0.9003 2.2037 -0.3585 +10234TIP3 H285326 7.512 4.449 8.744 -2.4057 -0.0378 -0.7945 +10235TIP3 OH285327 10.419 10.029 13.537 -0.3166 -0.1432 -0.3517 +10235TIP3 H185328 10.390 9.959 13.597 -1.1331 -0.5263 -1.1674 +10235TIP3 H285329 10.479 10.082 13.590 -0.6383 -0.7481 0.6623 +10236TIP3 OH285330 10.254 8.968 14.029 -0.6040 0.0665 0.1066 +10236TIP3 H185331 10.194 8.985 13.957 -0.0859 -1.7064 -0.8062 +10236TIP3 H285332 10.200 8.970 14.107 -1.7958 -1.0600 -0.6536 +10237TIP3 OH285333 8.638 5.945 14.024 -0.4851 0.2797 0.6059 +10237TIP3 H185334 8.569 5.937 14.090 -0.3460 0.0141 0.7194 +10237TIP3 H285335 8.650 6.039 14.013 -0.3958 0.3235 1.0785 +10238TIP3 OH285336 4.890 1.179 7.848 0.0339 -0.6194 0.5404 +10238TIP3 H185337 4.911 1.231 7.770 1.6612 -1.1152 0.6230 +10238TIP3 H285338 4.974 1.145 7.878 -0.1584 1.5396 4.0097 +10239TIP3 OH285339 0.645 5.282 9.985 -0.2253 0.2362 -0.3084 +10239TIP3 H185340 0.569 5.224 9.979 -0.0233 -0.2246 1.1289 +10239TIP3 H285341 0.711 5.231 10.032 0.7023 0.9133 -0.8325 +10240TIP3 OH285342 10.614 11.195 10.554 -0.4589 -0.0170 0.7669 +10240TIP3 H185343 10.580 11.182 10.466 0.6373 0.9844 0.1663 +10240TIP3 H285344 10.590 11.116 10.601 0.3189 -1.2892 -0.8836 +10241TIP3 OH285345 10.407 5.909 10.233 -0.2465 -0.2066 -0.1739 +10241TIP3 H185346 10.465 5.840 10.265 -0.6390 -0.3269 0.2844 +10241TIP3 H285347 10.324 5.895 10.279 -0.0151 1.1903 0.7349 +10242TIP3 OH285348 1.704 10.891 11.737 -0.3280 0.1576 0.0671 +10242TIP3 H185349 1.774 10.843 11.692 0.3742 -0.4716 1.7634 +10242TIP3 H285350 1.743 10.975 11.759 -0.1251 -0.1447 0.8995 +10243TIP3 OH285351 0.678 2.592 12.423 0.2109 -0.6365 0.2301 +10243TIP3 H185352 0.740 2.597 12.496 -0.0818 -0.7815 0.4924 +10243TIP3 H285353 0.616 2.664 12.440 0.1206 -0.6953 0.1470 +10244TIP3 OH285354 7.949 6.154 9.760 0.1803 0.1026 -0.0677 +10244TIP3 H185355 7.940 6.210 9.838 -1.1431 0.9840 -0.8154 +10244TIP3 H285356 7.973 6.069 9.795 -0.6250 0.4156 1.3554 +10245TIP3 OH285357 6.207 4.133 13.567 -0.9546 -0.7364 -0.0128 +10245TIP3 H185358 6.256 4.174 13.637 -1.2083 1.0135 -0.7932 +10245TIP3 H285359 6.115 4.139 13.595 -0.9991 -0.6899 -0.1663 +10246TIP3 OH285360 6.131 2.549 8.460 -0.2755 -0.3760 -0.6648 +10246TIP3 H185361 6.039 2.532 8.484 -0.7576 2.2871 -0.3481 +10246TIP3 H285362 6.154 2.477 8.402 -2.3589 -1.4679 -0.2381 +10247TIP3 OH285363 3.617 3.992 10.309 0.2831 -0.0048 -0.2297 +10247TIP3 H185364 3.701 3.948 10.318 0.4118 -0.1647 -1.8374 +10247TIP3 H285365 3.573 3.944 10.239 -0.5787 0.9215 -0.3437 +10248TIP3 OH285366 7.828 2.457 10.673 0.4269 -0.2136 0.3756 +10248TIP3 H185367 7.764 2.455 10.745 1.8717 2.2221 1.8303 +10248TIP3 H285368 7.913 2.461 10.716 1.2860 3.5184 -1.3163 +10249TIP3 OH285369 9.862 7.370 9.944 -0.6227 -0.1363 -0.4718 +10249TIP3 H185370 9.848 7.447 9.999 0.1436 -0.9205 0.8748 +10249TIP3 H285371 9.836 7.296 9.999 1.9196 -1.0998 -0.4176 +10250TIP3 OH285372 0.592 3.568 12.661 -0.0612 0.4611 0.2055 +10250TIP3 H185373 0.686 3.554 12.672 -0.0663 0.0569 -0.2040 +10250TIP3 H285374 0.580 3.662 12.670 0.8215 0.9288 -2.5615 +10251TIP3 OH285375 1.295 3.999 13.849 -0.2821 0.6564 -0.9220 +10251TIP3 H185376 1.352 4.074 13.867 -0.1811 0.2336 0.6950 +10251TIP3 H285377 1.332 3.958 13.772 1.8040 0.2351 0.2349 +10252TIP3 OH285378 4.539 6.739 8.239 0.2569 -0.4293 -0.1004 +10252TIP3 H185379 4.629 6.717 8.216 1.1715 0.5251 2.2842 +10252TIP3 H285380 4.511 6.668 8.298 -0.7872 -1.0120 -1.2511 +10253TIP3 OH285381 5.473 0.555 14.038 -0.5390 0.4224 0.1144 +10253TIP3 H185382 5.545 0.502 14.070 -1.2716 -0.9548 -0.3937 +10253TIP3 H285383 5.512 0.638 14.013 0.9185 -0.3837 -0.3844 +10254TIP3 OH285384 6.185 7.510 8.146 -0.4638 -0.4763 -0.1508 +10254TIP3 H185385 6.149 7.590 8.107 1.9109 0.6859 -0.1353 +10254TIP3 H285386 6.111 7.472 8.194 -1.2719 2.7599 1.4732 +10255TIP3 OH285387 4.541 4.898 8.398 -0.0652 0.3075 0.2093 +10255TIP3 H185388 4.525 4.960 8.326 0.8126 -0.0877 -0.3461 +10255TIP3 H285389 4.626 4.858 8.377 -1.4685 -2.5699 -0.5663 +10256TIP3 OH285390 7.959 0.282 9.660 -0.1713 -0.6804 0.1923 +10256TIP3 H185391 7.918 0.197 9.673 1.6697 -1.2478 3.5110 +10256TIP3 H285392 7.931 0.334 9.736 0.8116 0.7663 -0.3849 +10257TIP3 OH285393 0.923 4.686 10.865 0.8404 -0.1330 -1.0130 +10257TIP3 H185394 0.837 4.675 10.906 1.0499 2.3469 0.2770 +10257TIP3 H285395 0.978 4.620 10.908 0.1156 -0.1973 -0.1508 +10258TIP3 OH285396 9.964 5.116 13.063 0.2750 0.3012 -0.1601 +10258TIP3 H185397 9.889 5.166 13.030 0.2915 0.7289 0.4454 +10258TIP3 H285398 9.981 5.051 12.995 -2.1585 -1.3984 0.7599 +10259TIP3 OH285399 6.104 1.100 7.583 0.0360 -0.2398 0.7931 +10259TIP3 H185400 6.099 1.106 7.679 0.9986 0.0597 0.8284 +10259TIP3 H285401 6.022 1.057 7.558 -1.0391 1.2662 1.5978 +10260TIP3 OH285402 9.415 1.476 13.150 -0.0521 0.0942 0.0302 +10260TIP3 H185403 9.348 1.544 13.148 1.0105 1.1747 -2.0471 +10260TIP3 H285404 9.427 1.458 13.243 -0.4966 2.6635 0.6766 +10261TIP3 OH285405 8.345 0.748 13.718 -0.1063 -0.2808 -0.2193 +10261TIP3 H185406 8.424 0.735 13.665 -0.0046 -1.8410 0.2561 +10261TIP3 H285407 8.279 0.779 13.656 1.0824 1.9470 -0.4657 +10262TIP3 OH285408 6.582 11.514 7.946 -0.1011 -0.4043 0.1806 +10262TIP3 H185409 6.568 11.494 7.853 0.7845 -1.5819 0.2791 +10262TIP3 H285410 6.519 11.458 7.992 -0.1279 -0.2698 0.3059 +10263TIP3 OH285411 3.578 9.006 11.923 0.0291 0.3974 -0.1558 +10263TIP3 H185412 3.673 9.017 11.919 0.3650 -1.8202 0.4768 +10263TIP3 H285413 3.561 8.930 11.868 -1.1195 -0.4891 1.3581 +10264TIP3 OH285414 6.671 0.554 9.634 -0.0229 0.2876 -0.1447 +10264TIP3 H185415 6.746 0.573 9.691 -0.1309 0.6152 -0.1091 +10264TIP3 H285416 6.702 0.486 9.574 1.4174 2.7350 -2.3580 +10265TIP3 OH285417 5.846 3.576 9.704 0.6673 -0.2216 -0.2277 +10265TIP3 H185418 5.916 3.587 9.769 -0.7573 0.6022 1.2479 +10265TIP3 H285419 5.826 3.483 9.707 -0.2191 -0.0185 1.5018 +10266TIP3 OH285420 7.766 10.025 13.437 0.4243 0.0778 0.4733 +10266TIP3 H185421 7.696 9.962 13.453 -0.4897 0.9164 -0.0562 +10266TIP3 H285422 7.767 10.080 13.515 0.6053 -0.0423 0.5544 +10267TIP3 OH285423 4.460 8.253 10.425 -0.2107 0.4825 0.7685 +10267TIP3 H185424 4.505 8.226 10.345 -2.0835 1.2303 -0.6044 +10267TIP3 H285425 4.517 8.224 10.496 2.0931 0.8588 -0.8460 +10268TIP3 OH285426 1.208 4.271 7.906 0.2516 -0.1474 0.4812 +10268TIP3 H185427 1.182 4.204 7.842 -1.1850 1.6383 -0.9180 +10268TIP3 H285428 1.302 4.280 7.894 0.1178 -0.3338 -0.9372 +10269TIP3 OH285429 4.652 7.210 8.919 0.1873 0.1649 0.2455 +10269TIP3 H185430 4.747 7.223 8.927 0.1871 -0.6787 1.9796 +10269TIP3 H285431 4.619 7.218 9.008 -1.1545 -1.1820 -0.0973 +10270TIP3 OH285432 0.724 3.250 12.102 -0.0680 -0.4591 -0.3133 +10270TIP3 H185433 0.785 3.191 12.146 -0.5989 0.1010 1.2155 +10270TIP3 H285434 0.697 3.201 12.024 4.6834 0.4223 -2.9220 +10271TIP3 OH285435 2.882 1.193 7.549 -0.5036 -0.4795 0.2517 +10271TIP3 H185436 2.973 1.167 7.562 -0.4552 -0.3051 0.2759 +10271TIP3 H285437 2.838 1.167 7.630 -0.2100 0.5776 0.7832 +10272TIP3 OH285438 0.883 8.438 8.539 0.2298 -0.1410 0.0572 +10272TIP3 H185439 0.964 8.456 8.491 0.8287 -0.9664 0.7310 +10272TIP3 H285440 0.818 8.422 8.470 1.4751 -3.1169 -0.5844 +10273TIP3 OH285441 1.620 6.249 9.669 0.1666 0.4860 -0.0327 +10273TIP3 H185442 1.704 6.246 9.625 1.0955 -0.3236 1.7043 +10273TIP3 H285443 1.578 6.165 9.648 0.0275 0.6489 -0.4200 +10274TIP3 OH285444 2.658 7.191 10.047 0.0490 -0.3820 -0.1837 +10274TIP3 H185445 2.583 7.137 10.073 -0.5689 0.3472 -0.4066 +10274TIP3 H285446 2.662 7.182 9.952 0.8877 -1.2203 -0.0870 +10275TIP3 OH285447 6.121 11.534 10.542 0.2844 -0.7186 0.8007 +10275TIP3 H185448 6.173 11.612 10.525 1.4048 -1.6645 -0.2684 +10275TIP3 H285449 6.074 11.553 10.623 -1.0946 1.8844 -0.5052 +10276TIP3 OH285450 5.925 4.766 9.463 0.3490 0.2787 -0.0436 +10276TIP3 H185451 5.848 4.816 9.489 1.6610 2.2500 0.3109 +10276TIP3 H285452 5.927 4.773 9.368 -0.8785 -1.3564 -0.2203 +10277TIP3 OH285453 5.322 1.292 14.469 -0.5017 -0.4909 -0.4760 +10277TIP3 H185454 5.295 1.282 14.378 0.0257 1.2172 -0.8547 +10277TIP3 H285455 5.416 1.275 14.469 -0.7567 -2.1170 0.0773 +10278TIP3 OH285456 5.542 10.533 8.702 -0.2606 0.9765 0.0443 +10278TIP3 H185457 5.535 10.628 8.689 3.1083 1.3328 -0.2820 +10278TIP3 H285458 5.606 10.524 8.773 -0.3924 -1.0612 -0.0444 +10279TIP3 OH285459 10.066 1.683 8.235 -0.0781 0.0906 0.1439 +10279TIP3 H185460 10.153 1.724 8.234 0.3819 -0.8147 -1.1966 +10279TIP3 H285461 10.014 1.736 8.175 0.7931 -1.6675 -2.3769 +10280TIP3 OH285462 0.763 10.839 9.530 0.2850 0.0010 -0.3356 +10280TIP3 H185463 0.806 10.846 9.445 1.9917 -0.0436 0.4715 +10280TIP3 H285464 0.834 10.854 9.594 -1.2483 1.8168 1.0776 +10281TIP3 OH285465 6.304 5.847 11.067 0.3554 0.0192 -0.6232 +10281TIP3 H185466 6.243 5.895 11.012 -0.7178 -0.9913 -0.3382 +10281TIP3 H285467 6.283 5.875 11.156 -0.8291 -1.5323 -0.3787 +10282TIP3 OH285468 5.864 11.317 9.773 -0.4872 0.8568 0.1266 +10282TIP3 H185469 5.958 11.297 9.776 -0.1164 2.3595 -0.8001 +10282TIP3 H285470 5.825 11.256 9.836 1.1175 0.2912 0.6244 +10283TIP3 OH285471 10.620 10.343 9.723 -0.4180 -0.0302 0.3466 +10283TIP3 H185472 10.612 10.357 9.818 2.2940 -1.5346 0.8940 +10283TIP3 H285473 10.574 10.418 9.685 0.1569 1.7807 2.8824 +10284TIP3 OH285474 6.789 10.403 13.332 1.0561 0.4463 0.1711 +10284TIP3 H185475 6.869 10.378 13.285 2.1234 1.7042 1.2370 +10284TIP3 H285476 6.729 10.432 13.263 2.9574 3.2674 -0.4704 +10285TIP3 OH285477 3.392 4.472 12.590 -0.1080 -0.3561 0.2430 +10285TIP3 H185478 3.353 4.504 12.672 0.1456 2.1534 -0.5514 +10285TIP3 H285479 3.442 4.395 12.616 -2.0070 -1.0922 2.0187 +10286TIP3 OH285480 4.627 6.461 8.070 0.0726 0.2006 0.0098 +10286TIP3 H185481 4.536 6.433 8.057 -0.2065 1.0904 0.0303 +10286TIP3 H285482 4.654 6.416 8.150 -0.8275 1.0541 0.8220 +10287TIP3 OH285483 9.998 10.502 22.410 0.0387 0.0723 -0.0305 +10287TIP3 H185484 9.920 10.536 22.454 -0.1365 -0.7569 0.3207 +10287TIP3 H285485 9.970 10.418 22.372 0.8023 -0.3347 0.2733 +10288TIP3 OH285486 6.072 7.536 10.598 -0.0166 -0.1179 0.3452 +10288TIP3 H185487 6.042 7.614 10.551 -0.4268 -1.4652 -1.7604 +10288TIP3 H285488 6.005 7.521 10.665 0.0730 1.3114 0.7861 +10289TIP3 OH285489 7.387 4.677 13.932 -0.7125 0.3695 0.6226 +10289TIP3 H185490 7.332 4.638 13.864 -1.0587 -0.5900 1.4230 +10289TIP3 H285491 7.476 4.669 13.900 -0.7131 -1.6966 1.0278 +10290TIP3 OH285492 3.540 3.042 9.643 -0.1279 -0.4978 -0.2483 +10290TIP3 H185493 3.498 3.093 9.575 -1.5996 -1.4269 -0.0944 +10290TIP3 H285494 3.478 2.971 9.661 0.4019 -0.5187 1.7499 +10291TIP3 OH285495 9.341 1.511 12.740 0.3452 0.0978 0.0229 +10291TIP3 H185496 9.329 1.458 12.818 0.0969 -0.2235 -0.2315 +10291TIP3 H285497 9.326 1.451 12.667 1.0882 0.2669 -0.2784 +10292TIP3 OH285498 1.627 7.917 9.862 -0.4213 -0.3161 -0.2172 +10292TIP3 H185499 1.589 7.835 9.894 -1.5228 -0.3648 -1.5774 +10292TIP3 H285500 1.577 7.938 9.783 1.1606 0.6182 -1.0235 +10293TIP3 OH285501 4.674 3.149 20.685 -0.1893 0.6219 -0.3682 +10293TIP3 H185502 4.663 3.209 20.611 -1.7241 1.6448 0.6298 +10293TIP3 H285503 4.631 3.193 20.758 1.4705 -0.2524 1.2273 +10294TIP3 OH285504 9.430 3.623 8.849 -0.0775 0.1544 0.1077 +10294TIP3 H185505 9.477 3.657 8.773 0.8629 4.1885 2.1727 +10294TIP3 H285506 9.491 3.561 8.889 0.2242 -0.5138 -1.3408 +10295TIP3 OH285507 0.998 2.880 12.845 -0.4236 0.1267 0.5944 +10295TIP3 H185508 0.939 2.875 12.920 -1.5345 -1.4993 -0.3361 +10295TIP3 H285509 1.064 2.813 12.862 -1.6006 -1.3972 -0.5858 +10296TIP3 OH285510 2.159 0.090 7.771 0.3384 -0.1693 0.0291 +10296TIP3 H185511 2.224 0.021 7.761 -0.6383 -0.9224 -1.5245 +10296TIP3 H285512 2.125 0.105 7.683 0.1789 1.9921 0.3959 +10297TIP3 OH285513 5.952 10.858 13.265 -0.0024 0.0198 0.3721 +10297TIP3 H185514 5.859 10.875 13.284 -0.0968 -0.2222 0.1325 +10297TIP3 H285515 5.993 10.850 13.352 -0.1796 0.2559 0.4806 +10298TIP3 OH285516 6.190 5.587 8.823 0.2974 0.6715 -0.2504 +10298TIP3 H185517 6.180 5.654 8.756 1.6783 -0.7223 -1.9298 +10298TIP3 H285518 6.173 5.505 8.778 -0.8378 -0.2189 1.6343 +10299TIP3 OH285519 7.248 7.716 11.978 0.0798 -0.1982 -0.3343 +10299TIP3 H185520 7.230 7.795 11.926 1.4746 -0.3624 -1.1364 +10299TIP3 H285521 7.328 7.738 12.026 0.8076 -1.3177 -1.0051 +10300TIP3 OH285522 11.196 6.080 11.559 -0.7910 0.0179 0.0841 +10300TIP3 H185523 11.206 6.152 11.497 -0.3538 0.5230 0.7213 +10300TIP3 H285524 11.285 6.049 11.573 -1.0681 -1.2734 -0.8972 +10301TIP3 OH285525 6.074 8.356 14.257 0.3231 -0.3553 -0.0547 +10301TIP3 H185526 6.156 8.404 14.244 0.1892 -0.0793 0.1150 +10301TIP3 H285527 6.080 8.282 14.197 0.8155 -0.4887 0.1532 +10302TIP3 OH285528 4.273 5.643 11.390 -0.7584 0.2076 0.0521 +10302TIP3 H185529 4.263 5.729 11.431 -0.6992 -0.0911 0.7020 +10302TIP3 H285530 4.209 5.643 11.319 -0.0852 1.1496 -0.5663 +10303TIP3 OH285531 2.299 6.936 0.360 0.2731 -0.3953 0.2258 +10303TIP3 H185532 2.308 7.025 0.325 -2.5880 0.4477 1.3418 +10303TIP3 H285533 2.304 6.947 0.455 0.2300 -1.4953 0.3694 +10304TIP3 OH285534 1.226 9.376 7.318 0.5580 0.0546 0.1941 +10304TIP3 H185535 1.160 9.369 7.387 -0.4516 1.2860 -0.6038 +10304TIP3 H285536 1.212 9.298 7.265 -1.6351 1.2039 -1.0703 +10305TIP3 OH285537 0.497 5.695 10.827 -0.2815 -0.3259 -0.2572 +10305TIP3 H185538 0.499 5.600 10.825 1.6195 -0.3947 1.4691 +10305TIP3 H285539 0.436 5.716 10.898 -1.0228 -0.2142 -0.9097 +10306TIP3 OH285540 8.661 2.157 13.531 0.1111 0.4189 -0.0965 +10306TIP3 H185541 8.674 2.153 13.626 -1.2182 2.5397 0.2503 +10306TIP3 H285542 8.737 2.207 13.499 0.4528 -0.1180 -0.1332 +10307TIP3 OH285543 8.100 1.403 10.820 0.5072 0.0407 0.2174 +10307TIP3 H185544 8.038 1.333 10.799 0.6351 0.3018 -1.1373 +10307TIP3 H285545 8.045 1.478 10.842 0.3041 0.3227 -1.1491 +10308TIP3 OH285546 3.582 0.478 9.292 0.0865 -0.0042 0.8195 +10308TIP3 H185547 3.505 0.532 9.275 1.6665 2.2255 0.4068 +10308TIP3 H285548 3.657 0.533 9.270 1.8445 -2.1872 0.9059 +10309TIP3 OH285549 3.858 0.986 9.891 -0.7143 0.1950 -0.2905 +10309TIP3 H185550 3.779 1.018 9.933 -0.5569 -1.0789 1.0468 +10309TIP3 H285551 3.834 0.977 9.799 -2.6798 -1.7223 0.3279 +10310TIP3 OH285552 0.475 9.605 8.687 -0.2045 -0.2259 -0.3620 +10310TIP3 H185553 0.471 9.698 8.708 1.1523 -0.1644 -0.3285 +10310TIP3 H285554 0.450 9.600 8.594 -1.2060 0.0456 -0.1250 +10311TIP3 OH285555 10.336 3.723 13.314 0.1689 -0.5433 0.5447 +10311TIP3 H185556 10.279 3.653 13.284 1.5198 -1.2767 -0.4198 +10311TIP3 H285557 10.337 3.713 13.410 -0.1954 -1.4147 0.4702 +10312TIP3 OH285558 8.896 8.736 12.679 -0.4111 -0.2552 0.3229 +10312TIP3 H185559 8.901 8.664 12.616 0.4058 -1.0130 1.2251 +10312TIP3 H285560 8.933 8.700 12.760 2.2116 1.8126 0.2027 +10313TIP3 OH285561 6.639 8.152 14.078 0.1512 -0.3050 -0.3384 +10313TIP3 H185562 6.635 8.098 13.999 -0.4794 -0.1845 -0.3981 +10313TIP3 H285563 6.714 8.118 14.127 -1.2275 -2.4458 0.4787 +10314TIP3 OH285564 9.140 4.295 12.399 -0.4329 0.0686 0.2262 +10314TIP3 H185565 9.165 4.381 12.431 0.2148 0.4294 -1.1507 +10314TIP3 H285566 9.073 4.312 12.333 0.2857 -0.3948 -0.6444 +10315TIP3 OH285567 0.640 0.022 13.113 0.3382 0.0465 0.0216 +10315TIP3 H185568 0.573 0.045 13.177 -0.3230 1.7047 -1.1828 +10315TIP3 H285569 0.615 0.070 13.034 2.1227 -0.4926 -0.9290 +10316TIP3 OH285570 9.902 11.393 13.549 -0.0947 0.1932 -0.1186 +10316TIP3 H185571 9.878 11.337 13.623 -3.6274 0.1032 -1.1790 +10316TIP3 H285572 9.921 11.331 13.478 1.0565 0.3337 0.0378 +10317TIP3 OH285573 9.329 10.501 9.223 -0.7147 0.4476 0.0299 +10317TIP3 H185574 9.406 10.548 9.253 -0.2418 -1.1665 1.4911 +10317TIP3 H285575 9.339 10.498 9.127 1.3363 -0.1791 0.2125 +10318TIP3 OH285576 6.150 0.339 8.759 -0.2383 0.3891 0.1592 +10318TIP3 H185577 6.229 0.392 8.759 1.1341 -1.4802 -1.1746 +10318TIP3 H285578 6.160 0.282 8.682 -2.2530 -0.8085 0.7073 +10319TIP3 OH285579 8.017 4.082 13.441 0.0388 0.4006 0.1092 +10319TIP3 H185580 8.092 4.066 13.384 1.7188 1.1676 1.9739 +10319TIP3 H285581 7.960 4.140 13.390 1.9409 1.8700 -0.4725 +10320TIP3 OH285582 3.687 6.917 11.491 -0.5885 0.0258 0.6098 +10320TIP3 H185583 3.687 6.912 11.396 -1.1327 1.4312 0.5134 +10320TIP3 H285584 3.599 6.947 11.514 0.2717 2.2378 1.3484 +10321TIP3 OH285585 4.621 9.403 12.448 0.0917 -0.0872 -0.2885 +10321TIP3 H185586 4.616 9.460 12.371 1.5412 1.1594 0.4780 +10321TIP3 H285587 4.697 9.347 12.432 -1.4331 -2.0296 -1.1188 +10322TIP3 OH285588 11.510 9.237 8.954 -0.1555 0.4475 -0.1946 +10322TIP3 H185589 11.523 9.161 8.898 0.0474 -0.1914 0.6973 +10322TIP3 H285590 11.437 9.285 8.914 0.3982 0.3514 -1.3359 +10323TIP3 OH285591 10.236 0.441 13.212 -0.6581 0.2434 -0.1347 +10323TIP3 H185592 10.240 0.535 13.229 -0.6350 0.4897 -1.4531 +10323TIP3 H285593 10.149 0.414 13.244 0.2220 0.2011 2.5163 +10324TIP3 OH285594 6.837 0.384 8.856 -0.1377 -0.2685 -0.3620 +10324TIP3 H185595 6.777 0.366 8.784 0.2050 -0.0053 -0.7187 +10324TIP3 H285596 6.859 0.297 8.891 0.4394 -0.4624 -1.1879 +10325TIP3 OH285597 11.036 4.168 8.894 -0.0728 -0.3087 0.1025 +10325TIP3 H185598 11.072 4.236 8.951 -1.2395 1.5018 -1.2438 +10325TIP3 H285599 10.952 4.145 8.934 -1.1063 1.2900 -1.0474 +10326TIP3 OH285600 8.182 7.244 11.814 -0.0417 0.2032 -0.1110 +10326TIP3 H185601 8.273 7.223 11.831 0.0964 0.4134 -0.5686 +10326TIP3 H285602 8.165 7.324 11.864 0.4544 1.0089 -1.1903 +10327TIP3 OH285603 2.411 0.786 9.586 -0.1234 0.0907 0.3837 +10327TIP3 H185604 2.352 0.819 9.518 1.8625 0.1236 -1.4338 +10327TIP3 H285605 2.425 0.694 9.563 0.5947 0.1121 0.7222 +10328TIP3 OH285606 3.197 8.165 10.641 0.1183 -0.3794 0.0710 +10328TIP3 H185607 3.191 8.071 10.657 0.6691 -0.5689 -0.7470 +10328TIP3 H285608 3.116 8.186 10.595 1.0148 -0.9469 -1.8859 +10329TIP3 OH285609 1.976 4.326 8.400 0.2349 0.3702 0.9044 +10329TIP3 H185610 1.909 4.261 8.422 -0.2481 0.3014 -0.6971 +10329TIP3 H285611 1.960 4.348 8.309 1.9117 0.9531 0.7117 +10330TIP3 OH285612 4.295 3.822 11.436 0.0177 0.2140 -0.0939 +10330TIP3 H185613 4.294 3.814 11.340 -0.3336 0.3375 -0.1038 +10330TIP3 H285614 4.243 3.900 11.453 -1.3147 -0.7156 0.2766 +10331TIP3 OH285615 5.358 10.837 10.220 0.0788 0.0020 -0.1078 +10331TIP3 H185616 5.410 10.826 10.141 -0.8981 -0.0195 -0.7718 +10331TIP3 H285617 5.376 10.759 10.272 0.2333 -0.3029 -0.6119 +10332TIP3 OH285618 3.756 4.111 14.635 0.7159 -0.2795 -0.1595 +10332TIP3 H185619 3.814 4.140 14.706 0.4937 1.1723 -0.5280 +10332TIP3 H285620 3.781 4.165 14.561 -1.2356 0.5518 -0.2705 +10333TIP3 OH285621 7.755 11.198 9.644 -0.2211 0.2811 0.3252 +10333TIP3 H185622 7.745 11.243 9.560 0.9129 1.7135 0.9127 +10333TIP3 H285623 7.850 11.190 9.656 -0.2575 2.0446 2.4053 +10334TIP3 OH285624 9.658 8.194 13.215 0.5289 0.4469 0.4473 +10334TIP3 H185625 9.658 8.282 13.177 -0.0378 1.1501 1.9929 +10334TIP3 H285626 9.721 8.199 13.287 0.4256 -0.4013 0.6107 +10335TIP3 OH285627 6.059 9.430 11.099 -0.3424 0.3191 0.5943 +10335TIP3 H185628 6.059 9.351 11.154 -2.1946 0.2519 0.5461 +10335TIP3 H285629 6.152 9.448 11.085 0.1635 -2.3435 -0.0940 +10336TIP3 OH285630 9.374 3.427 9.993 0.1144 -0.9910 -0.3480 +10336TIP3 H185631 9.343 3.427 9.903 -1.2268 0.4212 0.0720 +10336TIP3 H285632 9.444 3.492 9.995 -1.1241 0.3811 -0.0125 +10337TIP3 OH285633 10.967 5.885 11.581 0.4525 0.6034 -0.5689 +10337TIP3 H185634 11.052 5.926 11.569 0.6924 0.0990 -0.6407 +10337TIP3 H285635 10.962 5.866 11.675 0.8815 -0.3307 -0.7237 +10338TIP3 OH285636 0.062 7.087 8.933 -0.3814 0.8162 -0.4178 +10338TIP3 H185637 -0.012 7.030 8.912 -0.2555 0.3413 0.3817 +10338TIP3 H285638 0.132 7.056 8.876 0.0437 -0.6482 0.8216 +10339TIP3 OH285639 5.755 10.715 13.044 -0.2955 0.4853 -0.2042 +10339TIP3 H185640 5.665 10.723 13.076 -0.1084 -0.0849 0.4790 +10339TIP3 H285641 5.808 10.704 13.123 0.5072 1.8177 -0.5115 +10340TIP3 OH285642 10.830 1.002 15.576 -0.1609 -0.4557 -0.1425 +10340TIP3 H185643 10.755 0.960 15.534 0.3091 -1.1793 -0.2930 +10340TIP3 H285644 10.807 1.007 15.668 -0.3625 -0.7570 -0.1752 +10341TIP3 OH285645 5.478 7.252 10.209 -0.7321 0.2989 -0.1194 +10341TIP3 H185646 5.425 7.251 10.130 -2.9111 0.6037 1.2483 +10341TIP3 H285647 5.518 7.165 10.211 -1.0907 0.0843 -1.2587 +10342TIP3 OH285648 6.979 0.652 12.290 -0.1551 0.1758 0.6896 +10342TIP3 H185649 6.918 0.708 12.242 1.1670 -0.2469 -1.6270 +10342TIP3 H285650 7.056 0.707 12.303 0.4470 -0.5052 0.0665 +10343TIP3 OH285651 5.010 9.535 8.464 -0.3407 1.1603 -0.0254 +10343TIP3 H185652 5.068 9.596 8.418 -0.5160 2.3641 1.2652 +10343TIP3 H285653 4.990 9.467 8.400 0.4632 2.0747 -1.2887 +10344TIP3 OH285654 5.844 3.818 7.231 0.1644 -0.1433 0.2345 +10344TIP3 H185655 5.825 3.822 7.324 0.7686 -0.4664 0.3775 +10344TIP3 H285656 5.840 3.724 7.210 -0.1328 -0.0587 -0.1006 +10345TIP3 OH285657 3.227 4.260 14.607 0.8583 -0.1192 -0.0276 +10345TIP3 H185658 3.163 4.201 14.567 -0.6374 0.3457 1.5810 +10345TIP3 H285659 3.308 4.243 14.559 0.6266 -3.8056 0.6137 +10346TIP3 OH285660 4.015 7.231 13.968 0.8891 0.0004 0.2514 +10346TIP3 H185661 4.110 7.241 13.962 0.8291 0.8179 0.5109 +10346TIP3 H285662 3.983 7.258 13.882 0.9511 -1.2220 -0.1697 +10347TIP3 OH285663 3.515 2.649 14.160 -0.6427 -0.3878 -0.2790 +10347TIP3 H185664 3.489 2.742 14.161 0.4628 -0.0670 0.3854 +10347TIP3 H285665 3.502 2.622 14.069 1.1111 1.0516 -1.0195 +10348TIP3 OH285666 2.347 1.550 8.016 -0.4760 -0.5854 -0.3773 +10348TIP3 H185667 2.252 1.539 8.017 -0.3278 -2.5777 -1.4312 +10348TIP3 H285668 2.381 1.467 8.051 0.8599 -0.6531 -1.7148 +10349TIP3 OH285669 0.344 11.013 10.951 -0.3425 -0.0872 -0.1413 +10349TIP3 H185670 0.300 11.077 11.006 0.1102 1.5080 -1.5409 +10349TIP3 H285671 0.280 10.991 10.883 -0.3524 -0.8326 0.0950 +10350TIP3 OH285672 7.237 2.134 8.382 -0.2097 0.3765 0.3156 +10350TIP3 H185673 7.217 2.047 8.416 0.8073 0.4288 1.1025 +10350TIP3 H285674 7.167 2.153 8.320 0.1144 -1.4623 -0.6743 +10351TIP3 OH285675 0.745 9.368 11.894 -0.4540 0.6981 0.1497 +10351TIP3 H185676 0.837 9.364 11.918 -0.3944 -1.4513 -0.2571 +10351TIP3 H285677 0.699 9.339 11.973 -0.5625 -1.1984 -0.5601 +10352TIP3 OH285678 6.962 0.789 9.368 0.4676 -0.5681 0.2630 +10352TIP3 H185679 7.039 0.819 9.416 0.5783 -0.7223 0.1840 +10352TIP3 H285680 6.995 0.720 9.311 0.0283 -1.5887 1.2122 +10353TIP3 OH285681 6.558 7.597 12.857 -0.3875 0.2019 -0.5832 +10353TIP3 H185682 6.604 7.632 12.780 -1.0478 0.2990 -0.9451 +10353TIP3 H285683 6.475 7.645 12.858 -0.6651 -0.2870 -0.2013 +10354TIP3 OH285684 4.949 6.643 9.325 -0.6252 -0.5900 0.5761 +10354TIP3 H185685 4.907 6.684 9.249 0.0723 0.3232 0.6739 +10354TIP3 H285686 4.947 6.710 9.393 1.9778 -0.0959 0.2364 +10355TIP3 OH285687 7.473 0.305 9.267 -0.2294 -0.3005 -0.0106 +10355TIP3 H185688 7.435 0.364 9.202 -0.5751 -1.1971 -0.6396 +10355TIP3 H285689 7.567 0.305 9.246 -0.3292 -0.5331 -0.4645 +10356TIP3 OH285690 2.872 4.267 8.098 -0.2386 -0.0858 0.5230 +10356TIP3 H185691 2.828 4.344 8.134 0.9410 1.2833 -0.8399 +10356TIP3 H285692 2.805 4.225 8.044 -0.6807 0.3997 0.6800 +10357TIP3 OH285693 10.869 10.701 10.261 -0.1708 0.3661 0.5436 +10357TIP3 H185694 10.845 10.790 10.233 -0.0989 0.0538 -0.5927 +10357TIP3 H285695 10.962 10.706 10.283 0.3160 0.2096 -1.2915 +10358TIP3 OH285696 8.856 8.653 13.262 -0.7581 -0.5590 0.0065 +10358TIP3 H185697 8.949 8.631 13.261 -0.7836 -0.7419 0.8030 +10358TIP3 H285698 8.843 8.707 13.184 0.0583 -0.3570 -0.0005 +10359TIP3 OH285699 8.283 5.619 11.353 0.2154 -0.1292 -0.5377 +10359TIP3 H185700 8.266 5.570 11.434 -0.1741 0.8553 -0.0016 +10359TIP3 H285701 8.197 5.651 11.326 0.5000 0.5716 -0.6565 +10360TIP3 OH285702 6.376 1.142 10.093 0.3779 0.4061 0.0355 +10360TIP3 H185703 6.459 1.095 10.102 1.9198 2.8826 -0.4265 +10360TIP3 H285704 6.365 1.188 10.176 0.5760 1.7532 -0.6718 +10361TIP3 OH285705 5.461 5.649 10.326 0.3917 0.0417 0.1686 +10361TIP3 H185706 5.422 5.580 10.272 -2.8754 1.0380 1.0342 +10361TIP3 H285707 5.489 5.604 10.405 0.9576 -0.6984 -0.4335 +10362TIP3 OH285708 11.569 3.062 9.914 0.0454 -0.2882 0.0007 +10362TIP3 H185709 11.541 3.108 9.993 -0.7070 0.1038 -0.4828 +10362TIP3 H285710 11.604 3.131 9.857 -0.6982 -0.3619 -0.5606 +10363TIP3 OH285711 0.979 3.286 14.868 0.0797 0.1047 0.4463 +10363TIP3 H185712 0.959 3.263 14.959 -0.2524 -1.4069 0.0090 +10363TIP3 H285713 1.067 3.251 14.853 -0.4144 -0.8950 -0.2139 +10364TIP3 OH285714 9.228 9.589 14.214 -0.5764 0.1116 -0.2242 +10364TIP3 H185715 9.206 9.652 14.145 -3.6774 -1.1932 -0.5706 +10364TIP3 H285716 9.305 9.544 14.180 -1.2747 0.3633 -2.3076 +10365TIP3 OH285717 5.411 1.762 10.717 -0.6609 0.1739 0.6145 +10365TIP3 H185718 5.330 1.784 10.670 -0.4521 0.5510 0.4287 +10365TIP3 H285719 5.449 1.690 10.667 0.5912 1.8643 -1.0031 +10366TIP3 OH285720 5.462 11.241 9.387 -0.3346 -0.0808 -0.4407 +10366TIP3 H185721 5.399 11.290 9.335 -1.9232 -0.9582 0.5634 +10366TIP3 H285722 5.429 11.248 9.477 2.4744 1.6527 0.5942 +10367TIP3 OH285723 3.397 7.200 12.197 -0.2871 -0.1016 -0.0716 +10367TIP3 H185724 3.420 7.162 12.112 -1.4139 0.3242 -0.5774 +10367TIP3 H285725 3.319 7.253 12.180 0.0340 0.7679 1.0393 +10368TIP3 OH285726 8.661 10.542 12.548 -0.2965 0.1238 -0.1950 +10368TIP3 H185727 8.702 10.511 12.467 0.5559 -0.1851 0.3458 +10368TIP3 H285728 8.699 10.629 12.561 -2.5096 1.4013 -1.5884 +10369TIP3 OH285729 2.033 6.395 10.382 0.2032 0.7729 -0.0739 +10369TIP3 H185730 1.940 6.408 10.400 0.2545 1.0489 -0.0183 +10369TIP3 H285731 2.078 6.433 10.458 0.3439 0.1975 0.1372 +10370TIP3 OH285732 1.429 0.911 10.368 -0.8766 -0.2277 0.0149 +10370TIP3 H185733 1.506 0.901 10.424 0.4989 0.9608 -1.5675 +10370TIP3 H285734 1.441 0.995 10.325 -1.4879 -1.3649 -2.5682 +10371TIP3 OH285735 1.604 8.156 10.012 -0.0905 0.4635 -0.2768 +10371TIP3 H185736 1.695 8.137 10.035 -0.1909 1.0620 0.6767 +10371TIP3 H285737 1.578 8.083 9.955 0.3429 -0.8302 1.1167 +10372TIP3 OH285738 5.686 2.222 9.396 -0.9691 0.2329 0.4998 +10372TIP3 H185739 5.622 2.224 9.467 -2.3437 0.3612 -0.6894 +10372TIP3 H285740 5.750 2.289 9.419 -1.1369 -0.0410 1.8249 +10373TIP3 OH285741 11.010 8.015 7.728 0.0513 0.6332 -0.1265 +10373TIP3 H185742 10.956 8.025 7.651 -0.4157 1.3866 0.2883 +10373TIP3 H285743 11.099 8.035 7.698 -0.0649 0.5248 -0.5469 +10374TIP3 OH285744 11.597 2.721 10.753 0.0163 -0.0603 -0.4500 +10374TIP3 H185745 11.628 2.635 10.725 -0.6351 -0.5490 0.2761 +10374TIP3 H285746 11.510 2.704 10.790 -1.2044 1.2654 -2.5336 +10375TIP3 OH285747 6.866 1.568 11.720 -0.4348 -0.2269 0.4174 +10375TIP3 H185748 6.813 1.496 11.685 -0.0713 0.0028 -0.6334 +10375TIP3 H285749 6.810 1.645 11.712 -0.3070 -0.1534 0.2139 +10376TIP3 OH285750 10.263 7.832 10.885 -0.5179 -0.6707 -0.8768 +10376TIP3 H185751 10.206 7.865 10.954 -1.1898 -0.4114 -1.5413 +10376TIP3 H285752 10.344 7.883 10.893 -1.6431 1.4466 -2.0870 +10377TIP3 OH285753 4.579 6.825 11.227 0.3602 -0.2016 -0.1194 +10377TIP3 H185754 4.544 6.878 11.156 -0.7497 -0.5060 0.1727 +10377TIP3 H285755 4.511 6.759 11.243 1.5631 -1.5342 -0.2732 +10378TIP3 OH285756 2.661 0.607 13.817 -0.2115 0.0021 -0.2994 +10378TIP3 H185757 2.711 0.688 13.823 0.4803 -0.4150 -0.3497 +10378TIP3 H285758 2.674 0.578 13.726 -0.5883 -0.0799 -0.3276 +10379TIP3 OH285759 9.223 10.029 7.598 -0.3655 0.3699 -0.1739 +10379TIP3 H185760 9.269 10.093 7.544 -0.9189 1.0152 0.1108 +10379TIP3 H285761 9.210 9.954 7.540 1.3503 0.0168 -0.1620 +10380TIP3 OH285762 6.510 8.921 13.127 0.7104 -0.1525 -0.2558 +10380TIP3 H185763 6.458 9.000 13.136 -1.6068 -1.6643 0.3846 +10380TIP3 H285764 6.573 8.941 13.057 -1.4051 1.4308 -1.8267 +10381TIP3 OH285765 7.448 2.210 11.192 0.3692 0.3140 0.3241 +10381TIP3 H185766 7.380 2.237 11.254 1.2327 1.3171 0.8677 +10381TIP3 H285767 7.441 2.273 11.120 0.4723 0.1825 0.1999 +10382TIP3 OH285768 0.541 10.560 14.225 0.0927 -0.6762 -0.1122 +10382TIP3 H185769 0.512 10.585 14.137 -1.3332 -0.0319 0.5100 +10382TIP3 H285770 0.510 10.631 14.281 -1.4594 -2.3918 1.2971 +10383TIP3 OH285771 8.279 0.198 10.476 -0.4307 0.1248 0.1390 +10383TIP3 H185772 8.217 0.232 10.541 0.1687 1.8010 -0.1059 +10383TIP3 H285773 8.223 0.166 10.405 -1.0484 0.5623 0.4137 +10384TIP3 OH285774 9.302 8.409 11.979 -0.8010 -0.0377 -0.3137 +10384TIP3 H185775 9.376 8.454 12.020 0.0536 -1.8107 0.2083 +10384TIP3 H285776 9.229 8.423 12.040 -1.1417 2.2723 -1.1483 +10385TIP3 OH285777 9.718 1.602 13.365 -0.2783 0.2480 0.2507 +10385TIP3 H185778 9.786 1.642 13.419 0.3111 -1.8284 1.1400 +10385TIP3 H285779 9.641 1.598 13.423 -0.7955 1.3922 -0.3242 +10386TIP3 OH285780 5.928 6.541 9.514 -0.3879 -0.3541 0.3012 +10386TIP3 H185781 6.001 6.478 9.513 -1.2289 -1.3990 -1.4151 +10386TIP3 H285782 5.876 6.517 9.591 -1.8600 -3.3071 -1.4215 +10387TIP3 OH285783 8.081 2.346 11.197 -0.2705 -0.3671 0.1622 +10387TIP3 H185784 8.068 2.347 11.292 0.2775 1.0641 0.2417 +10387TIP3 H285785 8.004 2.389 11.162 1.0068 2.1932 0.2254 +10388TIP3 OH285786 1.922 8.523 12.319 0.3476 -0.0927 -0.2270 +10388TIP3 H185787 1.980 8.493 12.388 1.1255 1.6481 -0.0547 +10388TIP3 H285788 1.973 8.512 12.238 0.7186 0.8836 -0.1406 +10389TIP3 OH285789 4.075 11.353 7.730 -0.4571 -0.0790 -0.0094 +10389TIP3 H185790 3.990 11.329 7.767 -0.6200 -1.0831 -0.9770 +10389TIP3 H285791 4.069 11.325 7.638 0.9398 -0.2231 -0.0703 +10390TIP3 OH285792 5.252 8.870 13.316 0.5905 -0.2950 -0.0233 +10390TIP3 H185793 5.232 8.833 13.230 0.4827 0.1039 -0.1723 +10390TIP3 H285794 5.302 8.802 13.360 -1.8258 -1.7052 0.6985 +10391TIP3 OH285795 7.400 0.110 10.607 0.4560 -0.3190 0.4819 +10391TIP3 H185796 7.410 0.201 10.636 2.0465 -0.2860 -0.0874 +10391TIP3 H285797 7.470 0.097 10.543 -1.8095 -0.9098 -2.0674 +10392TIP3 OH285798 6.811 7.749 10.733 0.0098 0.1200 0.4774 +10392TIP3 H185799 6.780 7.829 10.774 1.0795 1.2960 -0.8976 +10392TIP3 H285800 6.816 7.686 10.804 -2.0625 0.8735 1.3759 +10393TIP3 OH285801 7.435 0.899 14.628 0.3853 0.2191 0.4475 +10393TIP3 H185802 7.478 0.956 14.565 -0.0035 -1.3545 -1.3239 +10393TIP3 H285803 7.507 0.860 14.678 1.1379 -1.7973 -1.9660 +10394TIP3 OH285804 11.173 7.189 12.525 0.3187 0.1205 -0.1184 +10394TIP3 H185805 11.162 7.101 12.490 -0.4560 0.1134 0.1300 +10394TIP3 H285806 11.223 7.177 12.606 -1.0608 -0.2635 0.7003 +10395TIP3 OH285807 7.054 9.514 11.461 -0.2757 0.2681 0.0183 +10395TIP3 H185808 7.120 9.478 11.519 0.2091 -0.2751 -0.8603 +10395TIP3 H285809 6.986 9.447 11.457 0.1075 -0.0738 -0.7435 +10396TIP3 OH285810 10.004 10.377 14.789 0.3819 -0.2098 -0.2328 +10396TIP3 H185811 9.944 10.444 14.823 0.4797 -0.6909 0.9165 +10396TIP3 H285812 10.060 10.355 14.863 0.6511 -1.2308 -0.7231 +10397TIP3 OH285813 10.364 6.477 14.334 0.1032 -0.2976 -0.1038 +10397TIP3 H185814 10.394 6.540 14.268 -0.4701 -1.6510 -1.7232 +10397TIP3 H285815 10.443 6.455 14.384 0.5252 0.8514 -0.2346 +10398TIP3 OH285816 6.938 3.605 9.148 -0.3304 0.1007 0.6508 +10398TIP3 H185817 7.012 3.665 9.135 -0.5655 -0.0572 -1.8401 +10398TIP3 H285818 6.979 3.522 9.174 0.1749 0.6434 1.6337 +10399TIP3 OH285819 11.470 10.148 9.500 -0.2472 0.3378 -0.1524 +10399TIP3 H185820 11.419 10.115 9.427 1.2264 -1.2968 -0.5257 +10399TIP3 H285821 11.483 10.072 9.557 1.7450 0.6467 -0.1030 +10400TIP3 OH285822 7.057 4.034 14.828 -0.1933 0.1802 0.4146 +10400TIP3 H185823 7.109 4.111 14.852 -1.9629 0.8413 2.4444 +10400TIP3 H285824 6.968 4.068 14.816 -0.5142 -1.1611 -1.3871 +10401TIP3 OH285825 10.851 10.698 10.997 -0.3413 0.0497 0.4724 +10401TIP3 H185826 10.879 10.665 10.912 -1.9803 -0.4891 0.1046 +10401TIP3 H285827 10.797 10.774 10.977 -4.2154 -2.4027 0.6174 +10402TIP3 OH285828 6.734 9.581 11.345 -0.1476 -0.0013 -0.3740 +10402TIP3 H185829 6.767 9.664 11.379 1.0349 -1.0194 1.1019 +10402TIP3 H285830 6.686 9.543 11.417 -0.8435 -0.5355 -1.1047 +10403TIP3 OH285831 1.399 3.731 11.760 0.3444 -0.1248 0.0873 +10403TIP3 H185832 1.332 3.800 11.757 0.0151 -0.4443 -2.1623 +10403TIP3 H285833 1.463 3.757 11.693 0.4863 -1.7230 -0.4417 +10404TIP3 OH285834 0.227 3.627 8.145 -0.3946 -0.5299 0.3500 +10404TIP3 H185835 0.268 3.544 8.172 -1.2803 -1.2866 -0.5246 +10404TIP3 H285836 0.293 3.693 8.161 1.0238 -1.6524 -0.5929 +10405TIP3 OH285837 5.434 8.141 8.539 0.0372 -0.3389 -0.0483 +10405TIP3 H185838 5.381 8.113 8.614 0.2424 -0.6445 -0.0178 +10405TIP3 H285839 5.384 8.113 8.462 -0.3061 0.2119 -0.0340 +10406TIP3 OH285840 4.515 6.857 8.569 -0.2736 -0.3165 -0.6671 +10406TIP3 H185841 4.432 6.902 8.551 -0.1595 0.4282 0.5652 +10406TIP3 H285842 4.489 6.766 8.584 -0.5972 -0.5514 -2.3899 +10407TIP3 OH285843 4.929 6.803 13.797 -0.1150 -0.1969 0.1602 +10407TIP3 H185844 4.930 6.823 13.703 0.8076 -0.7498 0.0344 +10407TIP3 H285845 4.972 6.879 13.837 -1.0162 0.3061 0.2117 +10408TIP3 OH285846 9.646 5.394 13.322 0.1801 -0.6171 0.5515 +10408TIP3 H185847 9.660 5.383 13.416 1.0525 -0.8841 0.4038 +10408TIP3 H285848 9.560 5.356 13.306 0.5074 -1.6251 1.0707 +10409TIP3 OH285849 11.487 6.610 9.163 0.4171 0.0349 0.0533 +10409TIP3 H185850 11.555 6.660 9.208 1.4022 -1.8347 0.7484 +10409TIP3 H285851 11.466 6.539 9.224 -4.2987 2.0704 1.2601 +10410TIP3 OH285852 6.879 8.361 13.359 -0.5284 -0.8445 -0.5246 +10410TIP3 H185853 6.812 8.379 13.292 -0.4396 1.2983 -0.1151 +10410TIP3 H285854 6.943 8.432 13.348 -0.5178 -0.4391 1.7937 +10411TIP3 OH285855 5.979 2.715 11.048 -0.4929 -0.6117 0.6151 +10411TIP3 H185856 6.044 2.754 11.106 0.3810 -0.9436 -0.1042 +10411TIP3 H285857 6.031 2.682 10.974 -1.4251 -1.3632 0.2811 +10412TIP3 OH285858 9.962 3.885 9.788 0.5784 -0.6343 0.4463 +10412TIP3 H185859 10.041 3.832 9.801 0.4412 -0.7992 0.6159 +10412TIP3 H285860 9.993 3.975 9.794 1.0817 -0.6598 -1.4407 +10413TIP3 OH285861 6.963 7.876 9.431 0.2557 -0.0745 0.2674 +10413TIP3 H185862 6.924 7.964 9.432 -2.7251 -1.2947 2.1943 +10413TIP3 H285863 7.049 7.890 9.391 -1.0441 3.2817 -1.8452 +10414TIP3 OH285864 6.848 7.826 12.805 -0.4567 -0.1131 -0.2263 +10414TIP3 H185865 6.777 7.849 12.865 -0.1819 0.7198 -0.2043 +10414TIP3 H285866 6.809 7.763 12.745 -0.6060 -1.3801 1.1200 +10415TIP3 OH285867 0.132 10.080 8.212 0.4822 0.2513 -0.3609 +10415TIP3 H185868 0.056 10.062 8.268 -0.5015 -0.1203 -1.7619 +10415TIP3 H285869 0.127 10.174 8.195 -0.1366 0.1007 -1.0764 +10416TIP3 OH285870 2.851 4.515 7.509 0.0620 -0.2900 0.0482 +10416TIP3 H185871 2.932 4.565 7.497 0.4955 -1.3991 -2.2464 +10416TIP3 H285872 2.793 4.547 7.440 -0.5405 -1.2480 0.1011 +10417TIP3 OH285873 6.677 2.854 7.878 -0.1263 0.1859 -0.3229 +10417TIP3 H185874 6.732 2.926 7.909 0.2095 0.3352 -1.2357 +10417TIP3 H285875 6.705 2.839 7.788 0.6855 -1.9370 0.2118 +10418TIP3 OH285876 9.359 1.074 11.463 0.0774 0.1619 0.4757 +10418TIP3 H185877 9.292 1.066 11.395 0.9256 -0.2075 -0.3382 +10418TIP3 H285878 9.438 1.037 11.423 1.0266 1.5059 1.0335 +10419TIP3 OH285879 4.477 10.680 12.591 -0.0856 0.3718 -0.2604 +10419TIP3 H185880 4.572 10.691 12.589 0.0731 -0.9287 -0.5497 +10419TIP3 H285881 4.452 10.670 12.499 -0.3735 -0.2362 -0.1199 +10420TIP3 OH285882 5.569 1.970 13.713 -0.2155 -0.0007 -0.4414 +10420TIP3 H185883 5.626 1.993 13.640 1.4054 -1.0566 0.4298 +10420TIP3 H285884 5.575 2.046 13.772 -0.3199 0.2140 -0.7046 +10421TIP3 OH285885 5.989 10.700 11.130 -0.0262 -0.1227 0.2627 +10421TIP3 H185886 6.071 10.727 11.089 -0.1920 -0.4520 -0.2884 +10421TIP3 H285887 5.974 10.611 11.098 -1.5469 0.5849 -1.1271 +10422TIP3 OH285888 5.715 2.607 15.345 -0.6193 -0.1900 0.4284 +10422TIP3 H185889 5.740 2.602 15.253 -0.0848 -0.8450 0.6037 +10422TIP3 H285890 5.726 2.700 15.367 -3.0145 0.4665 -0.7631 +10423TIP3 OH285891 0.867 3.127 13.161 -0.3965 0.5540 0.6278 +10423TIP3 H185892 0.856 3.135 13.066 1.5156 0.1834 0.3433 +10423TIP3 H285893 0.889 3.035 13.175 0.5377 0.8577 1.2751 +10424TIP3 OH285894 8.862 5.783 14.587 0.1014 -0.4415 -0.0194 +10424TIP3 H185895 8.933 5.814 14.643 -0.2384 0.7612 -0.2160 +10424TIP3 H285896 8.785 5.833 14.616 -0.4938 -1.1637 -0.3183 +10425TIP3 OH285897 9.062 3.752 9.816 0.0137 -0.4701 -0.3025 +10425TIP3 H185898 9.058 3.778 9.908 -0.8640 0.1225 -0.5047 +10425TIP3 H285899 8.987 3.794 9.775 0.5013 -0.5737 -1.3366 +10426TIP3 OH285900 2.038 5.487 13.820 -0.4379 -0.1436 0.1513 +10426TIP3 H185901 1.980 5.563 13.807 -2.3732 -1.4992 0.3652 +10426TIP3 H285902 2.125 5.525 13.833 -1.4386 2.0686 0.8879 +10427TIP3 OH285903 1.770 9.535 9.031 -0.5013 0.1334 0.4378 +10427TIP3 H185904 1.831 9.462 9.044 0.2932 0.4813 -1.1951 +10427TIP3 H285905 1.815 9.595 8.973 -1.5218 1.5106 1.0105 +10428TIP3 OH285906 1.543 2.929 11.602 -0.2485 0.2068 -0.5867 +10428TIP3 H185907 1.564 2.856 11.661 -1.4783 0.4766 0.2161 +10428TIP3 H285908 1.577 2.902 11.517 1.9009 -0.0495 0.2695 +10429TIP3 OH285909 0.405 6.066 7.340 0.6253 0.0624 0.1252 +10429TIP3 H185910 0.370 6.115 7.414 2.3803 2.2772 -0.3950 +10429TIP3 H285911 0.498 6.057 7.359 0.6028 -1.9676 -0.4689 +10430TIP3 OH285912 5.575 10.259 8.150 0.3437 0.0044 0.4051 +10430TIP3 H185913 5.506 10.193 8.150 -0.3570 0.6365 -1.6182 +10430TIP3 H285914 5.636 10.229 8.082 0.6929 0.7541 0.3783 +10431TIP3 OH285915 9.278 2.321 8.113 0.2043 -0.4664 0.4057 +10431TIP3 H185916 9.241 2.379 8.180 -2.3851 -2.7464 1.1686 +10431TIP3 H285917 9.367 2.353 8.099 -0.4792 2.5190 2.0311 +10432TIP3 OH285918 10.837 1.219 8.895 -1.1777 -0.0728 -0.6737 +10432TIP3 H185919 10.853 1.188 8.984 -0.2764 -0.5536 -0.9955 +10432TIP3 H285920 10.753 1.179 8.871 0.4127 -3.2914 -1.4633 +10433TIP3 OH285921 5.014 2.799 9.853 0.2798 -0.2951 0.4035 +10433TIP3 H185922 4.961 2.740 9.800 0.1600 0.7054 -0.6201 +10433TIP3 H285923 5.090 2.820 9.798 0.7411 -0.1529 1.0821 +10434TIP3 OH285924 5.280 1.198 7.174 0.2534 0.4879 -0.2687 +10434TIP3 H185925 5.254 1.107 7.164 -1.3986 1.0487 -1.3996 +10434TIP3 H285926 5.359 1.206 7.120 -0.0050 -0.1097 -0.7517 +10435TIP3 OH285927 6.892 10.718 13.555 0.2845 0.2987 0.2760 +10435TIP3 H185928 6.798 10.733 13.566 0.0826 -0.4145 -0.4223 +10435TIP3 H285929 6.919 10.784 13.492 -0.0564 -0.4535 -0.6790 +10436TIP3 OH285930 8.446 9.740 7.078 -0.0018 -0.5301 0.5173 +10436TIP3 H185931 8.427 9.655 7.118 -1.3832 -0.0154 1.0282 +10436TIP3 H285932 8.362 9.766 7.039 0.3133 0.7585 0.6821 +10437TIP3 OH285933 10.307 0.039 10.229 0.1098 0.4602 -0.0949 +10437TIP3 H185934 10.216 0.018 10.208 -0.2908 -0.1401 1.9598 +10437TIP3 H285935 10.302 0.121 10.279 0.5002 -0.2614 1.1961 +10438TIP3 OH285936 4.530 7.502 11.700 0.1951 -0.9229 0.4035 +10438TIP3 H185937 4.615 7.510 11.744 0.5270 -1.8920 -0.0188 +10438TIP3 H285938 4.507 7.409 11.709 0.1715 -1.1059 -1.2317 +10439TIP3 OH285939 4.427 6.202 11.950 0.1665 -0.1127 0.1180 +10439TIP3 H185940 4.349 6.148 11.939 -0.6448 0.4883 2.3047 +10439TIP3 H285941 4.437 6.210 12.045 2.6954 0.1386 -0.1059 +10440TIP3 OH285942 8.012 5.342 11.072 -0.6035 -0.5079 -0.4078 +10440TIP3 H185943 8.095 5.369 11.033 -0.7544 -0.4851 -0.7124 +10440TIP3 H285944 8.033 5.325 11.164 -0.3537 -0.0617 -0.3773 +10441TIP3 OH285945 5.812 4.468 12.234 -0.2674 -0.0998 0.0814 +10441TIP3 H185946 5.812 4.527 12.310 -1.0811 -0.7192 0.5839 +10441TIP3 H285947 5.885 4.498 12.180 -0.8967 1.6083 0.1271 +10442TIP3 OH285948 8.150 2.826 8.496 -0.0351 -0.0690 0.1847 +10442TIP3 H185949 8.245 2.818 8.508 0.1838 0.7238 -0.8668 +10442TIP3 H285950 8.115 2.742 8.526 0.8985 -0.0538 1.4248 +10443TIP3 OH285951 7.556 2.578 14.318 0.5843 0.1773 -0.1336 +10443TIP3 H185952 7.470 2.536 14.317 0.6195 -0.1320 -3.6546 +10443TIP3 H285953 7.537 2.672 14.314 0.3732 0.1075 -0.9707 +10444TIP3 OH285954 3.733 3.453 9.737 -0.0456 -0.2485 -0.0714 +10444TIP3 H185955 3.732 3.485 9.647 1.6540 -1.4210 -0.5538 +10444TIP3 H285956 3.812 3.491 9.775 0.4210 -1.4956 0.2431 +10445TIP3 OH285957 4.684 9.471 13.147 -0.2590 -0.0635 -0.4155 +10445TIP3 H185958 4.776 9.460 13.169 -0.0301 -0.5322 -1.5365 +10445TIP3 H285959 4.679 9.453 13.053 -1.5021 -0.0976 -0.3639 +10446TIP3 OH285960 7.884 4.443 10.187 0.2156 0.3816 -0.3180 +10446TIP3 H185961 7.911 4.534 10.179 1.3401 -0.0154 -1.3656 +10446TIP3 H285962 7.966 4.394 10.189 -0.3778 -0.6360 -0.1614 +10447TIP3 OH285963 0.382 3.512 9.366 -0.3227 -0.0968 0.6002 +10447TIP3 H185964 0.417 3.518 9.455 0.0888 0.6406 0.3866 +10447TIP3 H285965 0.287 3.515 9.378 -0.3208 -1.3456 1.1146 +10448TIP3 OH285966 7.874 3.400 11.928 -0.2814 0.4496 -0.5337 +10448TIP3 H185967 7.832 3.397 12.014 1.2262 0.1031 0.2283 +10448TIP3 H285968 7.911 3.488 11.922 0.1266 0.2757 -0.5747 +10449TIP3 OH285969 5.082 5.030 13.109 -0.0033 -0.1727 0.0978 +10449TIP3 H185970 4.987 5.025 13.098 -0.0917 1.8040 -0.5357 +10449TIP3 H285971 5.098 4.996 13.198 -1.6056 1.5956 1.1439 +10450TIP3 OH285972 11.368 1.112 11.656 0.5481 -0.4117 0.1937 +10450TIP3 H185973 11.429 1.116 11.730 0.9052 0.1072 -0.1233 +10450TIP3 H285974 11.424 1.102 11.579 0.1739 -1.0172 -0.0118 +10451TIP3 OH285975 2.544 0.569 11.242 0.0840 0.4153 -0.2461 +10451TIP3 H185976 2.488 0.501 11.203 1.3912 -0.8006 -0.0684 +10451TIP3 H285977 2.502 0.651 11.216 -1.6345 -0.4395 -0.3401 +10452TIP3 OH285978 5.973 7.175 9.857 0.3377 0.0250 0.5786 +10452TIP3 H185979 6.018 7.107 9.908 -1.9286 -2.1039 -0.0484 +10452TIP3 H285980 5.880 7.165 9.880 -0.1916 2.3247 -0.2807 +10453TIP3 OH285981 1.257 5.721 7.728 -0.0064 0.1938 -0.5411 +10453TIP3 H185982 1.272 5.627 7.730 -0.0426 0.1841 -0.7188 +10453TIP3 H285983 1.167 5.731 7.697 0.1854 0.3034 -1.0703 +10454TIP3 OH285984 4.569 11.032 14.492 -0.3920 -0.0728 0.3162 +10454TIP3 H185985 4.631 11.069 14.556 -1.8514 -0.0711 1.7908 +10454TIP3 H285986 4.489 11.019 14.542 -0.9052 -2.2590 -0.9653 +10455TIP3 OH285987 3.072 1.350 13.014 0.4081 -0.1296 -0.4484 +10455TIP3 H185988 3.047 1.259 13.032 2.1649 -0.8714 -1.4756 +10455TIP3 H285989 3.049 1.398 13.093 -3.0938 -0.8735 -0.8286 +10456TIP3 OH285990 8.198 2.165 8.810 -0.4757 0.3559 0.1909 +10456TIP3 H185991 8.222 2.141 8.899 -1.4980 -0.3538 0.2925 +10456TIP3 H285992 8.113 2.208 8.819 0.3563 2.1572 -0.2262 +10457TIP3 OH285993 4.525 6.793 12.401 -0.2900 0.3868 -0.2914 +10457TIP3 H185994 4.482 6.709 12.416 0.3767 0.1417 0.2863 +10457TIP3 H285995 4.580 6.779 12.324 0.3684 0.0734 0.2260 +10458TIP3 OH285996 6.029 2.043 13.215 -0.3390 0.3267 0.7447 +10458TIP3 H185997 6.044 2.071 13.124 0.9463 0.8267 1.0831 +10458TIP3 H285998 6.045 2.122 13.267 3.1863 -0.8597 1.7184 +10459TIP3 OH285999 8.099 3.972 10.607 -0.1493 0.0157 -0.2645 +10459TIP3 H186000 8.049 3.922 10.672 -0.4582 -1.6628 -1.7253 +10459TIP3 H286001 8.034 4.027 10.564 -0.5599 -1.2398 -1.3026 +10460TIP3 OH286002 5.190 11.430 12.553 0.1484 -0.1182 -0.7284 +10460TIP3 H186003 5.194 11.347 12.505 -1.7984 -0.7643 0.1329 +10460TIP3 H286004 5.167 11.404 12.643 -0.7259 1.3617 -0.5008 +10461TIP3 OH286005 9.867 5.297 14.145 -0.3031 0.3286 0.1013 +10461TIP3 H186006 9.876 5.212 14.187 -1.9027 0.9180 1.8348 +10461TIP3 H286007 9.886 5.360 14.215 0.4912 1.4098 -1.0430 +10462TIP3 OH286008 7.185 0.136 7.838 -1.0258 -0.3402 -0.4447 +10462TIP3 H186009 7.096 0.171 7.839 -1.1654 -0.7009 0.3361 +10462TIP3 H286010 7.230 0.188 7.771 -1.1377 1.5461 0.8807 +10463TIP3 OH286011 11.492 2.525 12.177 -0.4219 -0.3532 -0.0544 +10463TIP3 H186012 11.515 2.530 12.270 0.6601 -0.9507 -0.2659 +10463TIP3 H286013 11.428 2.455 12.171 -1.9623 0.9480 0.4748 +10464TIP3 OH286014 3.052 9.404 12.180 -0.7455 -0.0134 0.3325 +10464TIP3 H186015 3.127 9.414 12.121 -1.8750 -1.9563 -1.5722 +10464TIP3 H286016 3.007 9.489 12.175 0.0229 0.3683 -0.4342 +10465TIP3 OH286017 9.347 0.518 13.757 0.2438 -0.0577 -0.1129 +10465TIP3 H186018 9.267 0.498 13.807 0.2031 -0.0523 -0.1758 +10465TIP3 H286019 9.331 0.605 13.720 1.2851 1.0769 1.9383 +10466TIP3 OH286020 2.268 3.311 13.278 -0.0749 0.2078 -0.0008 +10466TIP3 H186021 2.362 3.296 13.288 -0.3123 -0.3392 1.6070 +10466TIP3 H286022 2.235 3.230 13.238 0.2105 0.6603 -1.2020 +10467TIP3 OH286023 4.904 0.536 13.407 -0.1783 -0.3343 0.0218 +10467TIP3 H186024 4.890 0.442 13.418 1.0415 -0.7152 -1.2662 +10467TIP3 H286025 4.936 0.566 13.492 -1.3511 -0.9088 0.6846 +10468TIP3 OH286026 6.575 3.382 9.233 -0.3908 -0.3957 -0.0317 +10468TIP3 H186027 6.574 3.412 9.142 1.3684 -0.7373 -0.1990 +10468TIP3 H286028 6.592 3.288 9.227 -0.2661 -0.4215 0.6586 +10469TIP3 OH286029 3.927 9.197 11.989 0.0759 0.2203 0.2686 +10469TIP3 H186030 3.952 9.106 11.976 -0.1625 -0.1777 2.3042 +10469TIP3 H286031 3.851 9.194 12.047 -0.6365 1.6910 -0.5156 +10470TIP3 OH286032 5.587 11.418 13.235 -0.1548 -0.1968 0.0147 +10470TIP3 H186033 5.510 11.375 13.273 -1.4609 2.7044 0.9640 +10470TIP3 H286034 5.649 11.424 13.308 -1.0876 1.8436 0.7183 +10471TIP3 OH286035 7.435 10.575 11.234 0.0118 -0.0921 -0.2111 +10471TIP3 H186036 7.524 10.569 11.197 -0.0088 -1.2962 -0.0941 +10471TIP3 H286037 7.434 10.509 11.304 -0.5476 0.8742 0.7116 +10472TIP3 OH286038 2.122 7.470 15.162 -0.3274 0.0889 0.2566 +10472TIP3 H186039 2.144 7.389 15.209 -0.6413 1.2428 2.5739 +10472TIP3 H286040 2.026 7.474 15.165 -0.4791 -0.5934 -2.0088 +10473TIP3 OH286041 4.787 8.280 14.052 -0.0016 -0.1119 0.1230 +10473TIP3 H186042 4.873 8.249 14.080 0.2336 -1.0157 -1.4748 +10473TIP3 H286043 4.800 8.306 13.961 -0.8260 2.2392 0.6077 +10474TIP3 OH286044 2.854 6.249 11.491 -0.1078 0.5787 -0.1938 +10474TIP3 H186045 2.817 6.326 11.449 -1.8334 -0.0620 0.0721 +10474TIP3 H286046 2.867 6.275 11.582 -0.5098 0.6188 -0.1469 +10475TIP3 OH286047 3.422 5.772 13.879 -0.0208 -0.5227 -0.1396 +10475TIP3 H186048 3.372 5.714 13.821 -0.0338 -0.3502 -0.3040 +10475TIP3 H286049 3.467 5.831 13.819 -0.3604 -0.0770 0.0391 +10476TIP3 OH286050 7.269 5.007 8.796 0.2766 0.1410 -0.4267 +10476TIP3 H186051 7.244 4.968 8.879 0.1196 0.7823 -0.1658 +10476TIP3 H286052 7.185 5.023 8.751 0.2952 0.7746 -0.2501 +10477TIP3 OH286053 3.517 6.950 12.448 -0.2811 -0.1092 0.7501 +10477TIP3 H186054 3.518 6.854 12.441 -0.8322 -0.2961 2.6257 +10477TIP3 H286055 3.588 6.978 12.391 -0.2790 -1.6188 -0.0495 +10478TIP3 OH286056 1.285 2.200 8.658 -0.0924 0.2550 0.1250 +10478TIP3 H186057 1.366 2.240 8.691 0.3729 -0.6650 0.1218 +10478TIP3 H286058 1.244 2.163 8.736 -0.0807 -0.0273 -0.0027 +10479TIP3 OH286059 3.614 0.208 11.159 -0.2095 0.2978 -0.5815 +10479TIP3 H186060 3.676 0.223 11.231 1.0053 -0.9881 -1.3182 +10479TIP3 H286061 3.536 0.172 11.202 0.4779 -0.4090 0.1062 +10480TIP3 OH286062 8.149 3.288 7.157 0.6791 -0.4805 -0.2375 +10480TIP3 H186063 8.155 3.230 7.081 3.4469 0.4467 -0.8373 +10480TIP3 H286064 8.236 3.325 7.166 -0.0084 0.7505 2.4095 +10481TIP3 OH286065 11.032 6.576 8.874 -0.1346 -0.2636 -0.0275 +10481TIP3 H186066 11.025 6.503 8.936 -0.5221 -0.0841 0.1466 +10481TIP3 H286067 11.094 6.546 8.808 -1.5512 -1.4520 -0.9022 +10482TIP3 OH286068 1.431 0.993 8.937 0.5858 0.6451 0.0023 +10482TIP3 H186069 1.519 1.004 8.901 0.2692 1.0580 -0.6503 +10482TIP3 H286070 1.407 1.079 8.970 -1.0537 1.5503 -3.2161 +10483TIP3 OH286071 6.377 7.653 8.646 0.4943 -0.4268 -0.1985 +10483TIP3 H186072 6.338 7.575 8.685 3.5150 -1.3183 1.3596 +10483TIP3 H286073 6.320 7.674 8.572 -0.7370 -3.7778 -0.3725 +10484TIP3 OH286074 9.642 3.617 15.123 -0.1436 0.0572 -0.1440 +10484TIP3 H186075 9.649 3.552 15.052 2.8736 -2.8849 2.4968 +10484TIP3 H286076 9.557 3.600 15.163 0.4735 -2.3215 0.3472 +10485TIP3 OH286077 1.740 9.309 13.785 0.0417 -0.1735 0.3071 +10485TIP3 H186078 1.784 9.287 13.867 0.4107 0.7342 0.3716 +10485TIP3 H286079 1.812 9.324 13.723 -0.1949 0.2843 0.1349 +10486TIP3 OH286080 1.619 1.432 14.644 0.3620 0.2211 -0.2311 +10486TIP3 H186081 1.542 1.417 14.590 -0.0778 -1.7013 0.8504 +10486TIP3 H286082 1.684 1.370 14.610 0.4646 -0.1833 0.6877 +10487TIP3 OH286083 8.100 10.201 9.205 -0.4693 0.6394 -0.3975 +10487TIP3 H186084 8.177 10.248 9.237 -0.7152 0.9734 -0.2934 +10487TIP3 H286085 8.133 10.146 9.134 -0.1423 0.8118 -0.3804 +10488TIP3 OH286086 10.236 2.595 14.469 0.0032 -0.6486 -1.2004 +10488TIP3 H186087 10.298 2.522 14.463 2.2182 0.9865 0.3716 +10488TIP3 H286088 10.188 2.579 14.550 2.9606 1.2438 1.1649 +10489TIP3 OH286089 3.659 3.268 10.514 -0.1486 -0.2972 0.0394 +10489TIP3 H186090 3.612 3.348 10.540 -1.6664 -1.2086 0.2614 +10489TIP3 H286091 3.648 3.263 10.419 0.4872 0.0697 -0.0588 +10490TIP3 OH286092 3.973 8.557 14.691 -0.3582 0.1194 0.3471 +10490TIP3 H186093 3.888 8.559 14.647 -0.5226 1.1258 0.6702 +10490TIP3 H286094 4.020 8.485 14.650 -0.2817 1.3554 -1.8943 +10491TIP3 OH286095 8.666 3.082 8.286 -0.2439 -0.4349 -0.2873 +10491TIP3 H186096 8.607 3.153 8.311 -1.9100 -2.1184 0.8281 +10491TIP3 H286097 8.749 3.103 8.330 0.1071 1.9826 -1.9014 +10492TIP3 OH286098 6.846 0.488 6.875 0.8002 -0.1062 -0.2611 +10492TIP3 H186099 6.906 0.494 6.800 1.0029 -0.0299 -0.0946 +10492TIP3 H286100 6.861 0.569 6.924 1.0332 -0.3825 0.1296 +10493TIP3 OH286101 8.717 7.080 9.451 0.6544 -0.2022 0.3062 +10493TIP3 H186102 8.729 7.034 9.368 4.1765 -2.1379 1.6643 +10493TIP3 H286103 8.790 7.142 9.455 0.0029 0.5251 1.6019 +10494TIP3 OH286104 8.954 0.457 9.636 -0.2129 -0.3085 0.1713 +10494TIP3 H186105 8.923 0.522 9.699 0.5082 -0.4592 0.6930 +10494TIP3 H286106 8.970 0.378 9.688 0.7220 -0.3291 -0.1299 +10495TIP3 OH286107 5.225 9.196 10.934 -0.0168 -0.1445 -0.2863 +10495TIP3 H186108 5.137 9.233 10.940 -0.0144 -0.1689 -0.0810 +10495TIP3 H286109 5.241 9.185 10.840 -0.2386 -0.1550 -0.3214 +10496TIP3 OH286110 5.774 1.655 14.666 0.1240 -0.4027 0.2677 +10496TIP3 H186111 5.796 1.688 14.753 -0.0697 0.6962 -0.0866 +10496TIP3 H286112 5.748 1.733 14.616 0.3697 -0.9885 -0.8191 +10497TIP3 OH286113 4.272 9.285 10.400 -0.5022 -0.0001 0.2093 +10497TIP3 H186114 4.284 9.286 10.305 -0.1193 2.7590 0.2278 +10497TIP3 H286115 4.188 9.240 10.413 -0.0402 -1.4021 -1.2968 +10498TIP3 OH286116 10.434 4.251 13.064 0.2118 -0.6111 -0.3496 +10498TIP3 H186117 10.347 4.268 13.100 0.6377 -1.4587 1.1252 +10498TIP3 H286118 10.472 4.338 13.053 0.4658 -0.3041 2.3308 +10499TIP3 OH286119 7.888 3.840 11.959 0.0590 -0.1433 0.3108 +10499TIP3 H186120 7.888 3.844 12.055 -0.4029 -0.1462 0.3134 +10499TIP3 H286121 7.911 3.928 11.931 -1.9890 0.4780 0.4164 +10500TIP3 OH286122 2.052 2.498 14.198 -0.1932 -0.8326 0.3495 +10500TIP3 H186123 2.076 2.487 14.290 0.1057 0.4575 0.4429 +10500TIP3 H286124 2.132 2.531 14.156 -0.8078 0.2005 -0.0347 +10501TIP3 OH286125 3.280 8.238 9.732 -0.7979 0.5805 0.0987 +10501TIP3 H186126 3.258 8.228 9.825 1.1338 1.0781 0.6558 +10501TIP3 H286127 3.220 8.179 9.687 -1.7177 0.2565 1.6541 +10502TIP3 OH286128 10.916 0.773 12.443 -0.2769 -0.6166 0.5003 +10502TIP3 H186129 10.853 0.843 12.425 1.1191 0.3269 -1.0270 +10502TIP3 H286130 10.936 0.783 12.536 -1.7130 -0.4100 0.8249 +10503TIP3 OH286131 10.692 0.416 21.916 -0.0019 -0.6985 -0.1619 +10503TIP3 H186132 10.756 0.487 21.927 0.3677 -1.0666 0.0574 +10503TIP3 H286133 10.658 0.430 21.828 0.2035 -0.3544 -0.1920 +10504TIP3 OH286134 11.068 6.840 13.028 -0.5822 0.2395 -0.0289 +10504TIP3 H186135 11.028 6.863 13.112 -0.7140 0.9735 -0.2901 +10504TIP3 H286136 11.160 6.865 13.038 -0.2505 -1.0584 0.4218 +10505TIP3 OH286137 7.554 1.646 12.951 -0.4552 -0.0973 -0.1437 +10505TIP3 H186138 7.580 1.723 12.900 1.2013 -1.1076 -0.8870 +10505TIP3 H286139 7.539 1.578 12.886 0.1075 -0.9616 0.6057 +10506TIP3 OH286140 3.970 7.377 14.187 -1.0937 0.1179 0.4047 +10506TIP3 H186141 3.966 7.464 14.147 3.4020 0.3925 0.0622 +10506TIP3 H286142 3.990 7.318 14.114 -0.6354 -0.6277 1.1202 +10507TIP3 OH286143 0.885 8.297 10.111 -0.4741 0.2751 0.3578 +10507TIP3 H186144 0.958 8.335 10.158 0.6880 -1.2111 -0.1828 +10507TIP3 H286145 0.814 8.294 10.175 1.0662 -1.7527 2.1166 +10508TIP3 OH286146 8.037 3.033 13.009 -0.2669 -0.1795 0.0990 +10508TIP3 H186147 7.999 2.978 12.940 0.0448 0.5903 -0.7108 +10508TIP3 H286148 8.132 3.030 12.993 -0.2836 1.0740 -0.3472 +10509TIP3 OH286149 7.306 7.477 1.970 0.6997 0.2553 -0.4316 +10509TIP3 H186150 7.275 7.461 1.882 -0.3538 -0.3089 0.0283 +10509TIP3 H286151 7.255 7.552 2.001 0.0512 -0.4222 0.1838 +10510TIP3 OH286152 9.491 3.594 11.802 0.1317 0.3419 -0.0748 +10510TIP3 H186153 9.422 3.529 11.817 -0.3350 0.4688 -1.4445 +10510TIP3 H286154 9.447 3.678 11.812 0.6736 0.4707 1.4308 +10511TIP3 OH286155 3.847 9.832 7.784 -0.1540 0.4268 0.1203 +10511TIP3 H186156 3.834 9.740 7.764 -0.6072 0.8767 -1.8292 +10511TIP3 H286157 3.840 9.877 7.700 -1.0187 2.3709 1.1473 +10512TIP3 OH286158 8.330 1.351 11.357 -0.0390 -0.0093 0.3812 +10512TIP3 H186159 8.287 1.266 11.364 1.3665 -0.7979 -0.1440 +10512TIP3 H286160 8.303 1.385 11.272 0.0873 -0.3238 0.2168 +10513TIP3 OH286161 8.718 2.536 10.954 -0.2911 -0.2621 0.2222 +10513TIP3 H186162 8.739 2.445 10.933 0.3899 -0.5358 1.9286 +10513TIP3 H286163 8.627 2.547 10.928 0.1849 -0.8123 -1.8715 +10514TIP3 OH286164 1.590 6.439 7.728 0.5893 -0.5087 0.2306 +10514TIP3 H186165 1.510 6.406 7.767 -0.2126 1.2203 0.1415 +10514TIP3 H286166 1.638 6.361 7.701 -0.1907 -1.6327 1.9655 +10515TIP3 OH286167 9.352 8.976 12.262 0.4318 0.0371 -0.4655 +10515TIP3 H186168 9.443 8.962 12.234 0.0617 1.0432 -2.3444 +10515TIP3 H286169 9.309 8.892 12.247 1.2490 -0.8094 1.5361 +10516TIP3 OH286170 8.925 1.173 11.249 -0.1806 -0.3320 0.2172 +10516TIP3 H186171 8.943 1.198 11.158 0.7422 -0.5699 0.3314 +10516TIP3 H286172 8.997 1.209 11.300 0.1115 -1.4728 0.6467 +10517TIP3 OH286173 10.002 6.738 7.593 -0.0276 -0.3147 0.3045 +10517TIP3 H186174 9.920 6.787 7.595 -1.1603 -2.1141 1.8651 +10517TIP3 H286175 9.975 6.648 7.572 1.6305 -0.8122 0.1899 +10518TIP3 OH286176 8.445 4.607 8.183 -0.1710 -0.1578 -0.1496 +10518TIP3 H186177 8.538 4.609 8.208 -0.2200 2.1114 -0.0037 +10518TIP3 H286178 8.400 4.652 8.254 -1.5259 -1.8700 0.1438 +10519TIP3 OH286179 4.111 2.511 19.534 -0.1421 -0.2878 0.0685 +10519TIP3 H186180 4.048 2.464 19.589 0.6393 -0.6471 0.6694 +10519TIP3 H286181 4.172 2.444 19.505 -0.0566 0.0532 -0.5515 +10520TIP3 OH286182 7.603 6.183 8.579 -0.0987 -0.2774 0.1481 +10520TIP3 H186183 7.592 6.104 8.632 -0.0503 0.0978 0.7241 +10520TIP3 H286184 7.638 6.248 8.639 -0.3697 0.2598 -0.2646 +10521TIP3 OH286185 7.219 11.028 11.773 0.2917 0.0797 0.1709 +10521TIP3 H186186 7.282 11.092 11.741 0.2151 0.8905 1.5541 +10521TIP3 H286187 7.195 10.977 11.696 0.1050 1.9232 -1.0442 +10522TIP3 OH286188 1.159 2.949 14.156 0.3920 -0.2889 -0.2993 +10522TIP3 H186189 1.222 3.019 14.144 -0.2075 0.2622 -0.2826 +10522TIP3 H286190 1.212 2.870 14.164 1.0865 0.1905 -0.0883 +10523TIP3 OH286191 2.046 5.541 7.985 0.0855 -0.0118 -0.0799 +10523TIP3 H186192 2.011 5.494 7.909 1.5463 -0.4148 -0.5417 +10523TIP3 H286193 2.013 5.631 7.975 -0.8747 -0.3963 -0.4257 +10524TIP3 OH286194 2.527 4.491 9.623 -0.1943 -0.0203 0.0722 +10524TIP3 H186195 2.474 4.516 9.699 -0.5798 -1.2497 0.2251 +10524TIP3 H286196 2.481 4.417 9.584 0.1867 0.3660 -1.1677 +10525TIP3 OH286197 9.629 9.837 10.766 -0.5484 0.3342 -0.0577 +10525TIP3 H186198 9.563 9.881 10.712 -0.8651 0.0459 0.0969 +10525TIP3 H286199 9.685 9.791 10.703 -1.9363 -1.4353 -0.0636 +10526TIP3 OH286200 6.270 0.322 14.875 -0.3315 0.4493 0.1099 +10526TIP3 H186201 6.238 0.412 14.885 -0.8812 0.4087 -1.0827 +10526TIP3 H286202 6.354 0.321 14.920 -0.2430 1.6072 -0.0084 +10527TIP3 OH286203 9.969 1.480 11.712 -0.8657 0.4006 -0.0240 +10527TIP3 H186204 9.935 1.567 11.734 -2.3257 0.8045 -3.1806 +10527TIP3 H286205 10.058 1.496 11.680 -1.2668 0.8547 -0.9651 +10528TIP3 OH286206 6.682 0.346 9.183 -0.2444 0.3023 0.3918 +10528TIP3 H186207 6.709 0.316 9.096 -1.3478 -0.8869 0.4305 +10528TIP3 H286208 6.650 0.435 9.169 -0.6475 0.0306 -0.4675 +10529TIP3 OH286209 5.588 2.529 9.397 0.3461 -0.4514 -1.1656 +10529TIP3 H186210 5.679 2.550 9.377 1.1635 -1.6105 1.0180 +10529TIP3 H286211 5.543 2.536 9.312 2.3370 0.6291 -2.2149 +10530TIP3 OH286212 6.547 1.971 8.927 -0.4378 -0.1007 0.1842 +10530TIP3 H186213 6.499 2.053 8.933 -1.4913 -0.4995 -1.6923 +10530TIP3 H286214 6.625 1.992 8.876 -0.5134 -0.1804 0.0335 +10531TIP3 OH286215 0.670 11.433 12.446 0.2733 0.4047 -0.0971 +10531TIP3 H186216 0.651 11.339 12.445 0.4771 0.3673 -0.6620 +10531TIP3 H286217 0.764 11.438 12.467 0.2511 0.4847 -0.0151 +10532TIP3 OH286218 1.020 8.576 14.011 0.6153 0.4800 0.3635 +10532TIP3 H186219 1.033 8.524 13.931 1.8653 -1.0358 1.4863 +10532TIP3 H286220 1.006 8.511 14.080 0.0548 1.7344 1.4751 +10533TIP3 OH286221 10.196 4.321 9.986 -0.3142 0.0131 -0.2756 +10533TIP3 H186222 10.180 4.408 10.021 -0.7408 -0.0221 -0.3818 +10533TIP3 H286223 10.180 4.262 10.060 1.8351 0.1398 0.3370 +10534TIP3 OH286224 5.953 0.078 8.890 -0.1241 -0.1810 0.0708 +10534TIP3 H186225 5.914 0.052 8.806 -0.4071 -2.5582 0.8673 +10534TIP3 H286226 5.899 0.034 8.956 1.7278 -0.6211 1.3709 +10535TIP3 OH286227 0.497 8.405 7.665 0.3066 -0.0466 -0.5914 +10535TIP3 H186228 0.408 8.428 7.639 0.8749 0.7233 -1.9894 +10535TIP3 H286229 0.549 8.483 7.646 1.2752 -0.4720 0.2209 +10536TIP3 OH286230 2.222 0.289 13.275 -0.0769 -0.7410 -0.5610 +10536TIP3 H186231 2.184 0.205 13.250 -2.0226 -0.9473 2.5315 +10536TIP3 H286232 2.311 0.268 13.302 0.0457 -1.4755 -1.4954 +10537TIP3 OH286233 2.808 2.885 12.573 -0.3255 0.2080 -0.1648 +10537TIP3 H186234 2.823 2.795 12.546 0.4306 0.8533 -2.0443 +10537TIP3 H286235 2.721 2.884 12.614 -1.4596 -0.9234 -2.4397 +10538TIP3 OH286236 2.561 2.810 8.456 0.2227 -0.0556 0.5892 +10538TIP3 H186237 2.655 2.830 8.464 0.4963 -1.1617 0.2404 +10538TIP3 H286238 2.538 2.840 8.368 0.1844 0.4441 0.7654 +10539TIP3 OH286239 9.934 6.674 11.526 0.7946 0.2747 0.0263 +10539TIP3 H186240 9.910 6.767 11.521 1.4382 0.4759 0.6499 +10539TIP3 H286241 9.904 6.638 11.442 -1.3657 0.5812 0.6095 +10540TIP3 OH286242 6.756 1.519 9.114 1.0422 -0.2769 0.0985 +10540TIP3 H186243 6.788 1.476 9.192 -0.9083 0.9380 1.6783 +10540TIP3 H286244 6.714 1.599 9.146 1.2232 0.8904 -2.3197 +10541TIP3 OH286245 9.481 7.231 9.289 -0.1222 -0.1889 -0.7040 +10541TIP3 H186246 9.419 7.304 9.296 -0.0239 -0.0462 -1.2512 +10541TIP3 H286247 9.458 7.189 9.206 -0.0250 -0.6378 -0.5036 +10542TIP3 OH286248 2.272 0.172 14.172 0.0891 -0.3580 -0.6073 +10542TIP3 H186249 2.327 0.098 14.198 1.4533 0.8826 0.1632 +10542TIP3 H286250 2.304 0.246 14.223 0.5817 1.4138 -3.2332 +10543TIP3 OH286251 4.130 2.942 10.590 0.2997 -0.2072 -0.5336 +10543TIP3 H186252 4.136 2.852 10.624 -0.3314 -0.1336 -0.1986 +10543TIP3 H286253 4.164 2.936 10.500 0.7045 -0.6839 -0.3529 +10544TIP3 OH286254 4.949 4.727 13.628 0.3874 -0.0139 -0.2068 +10544TIP3 H186255 4.911 4.739 13.715 0.5445 0.4091 -0.1925 +10544TIP3 H286256 5.043 4.740 13.641 0.3248 0.8883 -0.5810 +10545TIP3 OH286257 3.397 7.501 14.245 0.0757 0.2093 -0.1867 +10545TIP3 H186258 3.346 7.511 14.165 -1.6898 -2.2835 0.4757 +10545TIP3 H286259 3.468 7.441 14.220 1.6883 2.2114 -0.6535 +10546TIP3 OH286260 4.744 6.760 10.401 0.5912 0.3683 1.1246 +10546TIP3 H186261 4.732 6.698 10.329 -2.0654 1.7308 0.2672 +10546TIP3 H286262 4.728 6.708 10.480 1.1451 -0.6279 0.5982 +10547TIP3 OH286263 3.747 11.210 14.347 0.0548 -0.7955 -0.2853 +10547TIP3 H186264 3.700 11.191 14.428 0.9819 0.0398 0.4741 +10547TIP3 H286265 3.752 11.306 14.344 -2.9198 -0.5583 -3.0818 +10548TIP3 OH286266 2.705 7.237 13.777 0.5060 -0.0217 0.4993 +10548TIP3 H186267 2.629 7.188 13.747 1.0884 -1.1121 0.7686 +10548TIP3 H286268 2.761 7.245 13.700 -0.4274 1.9300 -0.0478 +10549TIP3 OH286269 8.310 3.516 7.711 0.0036 -0.0352 -0.1277 +10549TIP3 H186270 8.244 3.505 7.643 0.3868 -0.9320 -0.3719 +10549TIP3 H286271 8.389 3.544 7.665 0.2848 -0.7179 -0.0805 +10550TIP3 OH286272 4.099 0.655 11.293 0.6870 0.8754 0.2308 +10550TIP3 H186273 4.018 0.702 11.312 -0.1302 -0.7994 1.0034 +10550TIP3 H286274 4.108 0.661 11.198 0.8727 2.9553 0.3167 +10551TIP3 OH286275 9.598 6.843 13.342 -0.1230 0.0279 -0.1952 +10551TIP3 H186276 9.614 6.749 13.338 0.2126 0.0917 -0.3800 +10551TIP3 H286277 9.547 6.856 13.422 0.5167 -0.2178 0.2613 +10552TIP3 OH286278 9.550 5.687 7.610 0.0825 0.0639 0.0086 +10552TIP3 H186279 9.575 5.694 7.518 -0.8531 -1.3902 -0.3857 +10552TIP3 H286280 9.533 5.594 7.624 0.1629 0.2659 1.6468 +10553TIP3 OH286281 10.262 0.354 9.431 -0.3716 0.3192 0.2551 +10553TIP3 H186282 10.355 0.335 9.429 0.1394 2.4011 1.4543 +10553TIP3 H286283 10.235 0.351 9.339 0.7430 -0.7271 -0.0667 +10554TIP3 OH286284 7.364 4.187 8.524 -0.0900 -0.3987 -0.1291 +10554TIP3 H186285 7.321 4.128 8.463 -0.9666 -1.2322 1.2438 +10554TIP3 H286286 7.391 4.131 8.597 2.4888 0.2618 -0.4743 +10555TIP3 OH286287 6.201 0.044 9.270 -0.2385 -0.0501 0.4562 +10555TIP3 H186288 6.122 0.097 9.283 -1.9106 -2.3143 0.0937 +10555TIP3 H286289 6.203 0.028 9.175 0.2028 -0.7158 0.5749 +10556TIP3 OH286290 4.704 5.956 6.975 -0.0402 0.1587 -0.1613 +10556TIP3 H186291 4.779 5.978 7.030 0.4379 0.8476 -1.0565 +10556TIP3 H286292 4.691 6.034 6.920 -0.4862 -0.5051 -1.0265 +10557TIP3 OH286293 2.345 10.626 10.049 0.2887 -0.1289 0.2057 +10557TIP3 H186294 2.277 10.686 10.018 -0.1446 0.0921 1.4982 +10557TIP3 H286295 2.341 10.552 9.989 0.7837 1.0795 -1.3861 +10558TIP3 OH286296 2.956 10.080 13.983 0.1041 0.1815 0.4549 +10558TIP3 H186297 2.895 10.144 13.946 -0.4662 -0.8521 -0.4483 +10558TIP3 H286298 3.026 10.073 13.918 -0.3160 -0.7885 0.0832 +10559TIP3 OH286299 7.652 1.166 11.661 0.4113 0.0846 0.2804 +10559TIP3 H186300 7.725 1.115 11.628 0.4040 0.7642 -0.8383 +10559TIP3 H286301 7.684 1.257 11.661 -0.5557 0.4520 -0.6633 +10560TIP3 OH286302 6.668 7.915 12.414 0.1439 0.2311 -0.5243 +10560TIP3 H186303 6.747 7.862 12.422 -0.9651 -1.4481 -0.0478 +10560TIP3 H286304 6.597 7.851 12.409 -1.2023 1.6844 -0.7991 +10561TIP3 OH286305 3.375 10.888 9.982 0.0196 -0.7746 0.0162 +10561TIP3 H186306 3.394 10.939 9.903 -3.7939 0.1273 -0.5404 +10561TIP3 H286307 3.418 10.937 10.053 1.1397 -0.0193 -1.1391 +10562TIP3 OH286308 11.140 9.376 13.882 -0.4031 -0.0987 0.0232 +10562TIP3 H186309 11.198 9.436 13.835 0.4663 -0.2918 0.8242 +10562TIP3 H286310 11.154 9.291 13.840 0.3585 -0.2675 0.5982 +10563TIP3 OH286311 1.946 2.331 9.727 0.6323 0.4438 -0.2891 +10563TIP3 H186312 1.871 2.303 9.674 0.8820 -1.6128 0.3556 +10563TIP3 H286313 2.019 2.335 9.666 0.7138 -0.9692 -0.3028 +10564TIP3 OH286314 2.999 11.061 13.685 0.0961 0.0243 0.0654 +10564TIP3 H186315 3.088 11.054 13.718 -0.0513 0.4971 0.5765 +10564TIP3 H286316 2.950 11.100 13.757 0.0308 2.3876 -1.1613 +10565TIP3 OH286317 4.127 3.608 13.818 0.3115 -0.0597 0.0471 +10565TIP3 H186318 4.191 3.675 13.797 1.9533 -1.2451 0.9986 +10565TIP3 H286319 4.065 3.609 13.744 -0.2536 3.0263 0.4505 +10566TIP3 OH286320 0.322 4.992 8.280 0.1188 -0.0433 0.7914 +10566TIP3 H186321 0.299 4.903 8.304 -1.4597 0.0742 -0.1274 +10566TIP3 H286322 0.382 4.983 8.206 -0.9495 -0.3704 -0.0631 +10567TIP3 OH286323 2.630 9.682 13.258 0.0862 0.5067 -0.1826 +10567TIP3 H186324 2.645 9.693 13.164 0.2907 1.8035 -0.0169 +10567TIP3 H286325 2.692 9.742 13.300 1.9382 -1.9810 0.9215 +10568TIP3 OH286326 7.872 1.484 10.474 0.2813 0.3567 0.0743 +10568TIP3 H186327 7.878 1.434 10.393 1.3310 -0.5163 0.6646 +10568TIP3 H286328 7.963 1.490 10.506 0.0797 1.9262 0.4582 +10569TIP3 OH286329 5.304 4.458 7.757 -0.1057 0.2069 0.6926 +10569TIP3 H186330 5.255 4.401 7.816 0.5577 1.9163 3.0312 +10569TIP3 H286331 5.390 4.467 7.798 0.6748 0.8175 -0.9924 +10570TIP3 OH286332 6.032 9.727 7.714 -0.0438 -0.4653 0.3640 +10570TIP3 H186333 6.053 9.809 7.669 -0.3919 -0.0531 0.9490 +10570TIP3 H286334 5.940 9.711 7.693 0.1078 -0.8857 -0.0145 +10571TIP3 OH286335 4.842 10.543 12.279 -0.1535 0.0985 0.9649 +10571TIP3 H186336 4.770 10.559 12.219 0.6027 -0.2216 -0.0615 +10571TIP3 H286337 4.899 10.620 12.269 0.2792 -0.2344 0.8081 +10572TIP3 OH286338 8.349 5.773 9.938 0.5086 0.3550 -0.1698 +10572TIP3 H186339 8.358 5.850 9.995 1.2108 0.4411 -0.3834 +10572TIP3 H286340 8.342 5.699 9.998 0.1644 0.5500 0.0335 +10573TIP3 OH286341 3.652 1.752 9.425 0.1262 -0.0492 0.3561 +10573TIP3 H186342 3.704 1.764 9.346 0.4627 0.8364 0.6966 +10573TIP3 H286343 3.568 1.720 9.395 -0.0854 1.2050 -0.4479 +10574TIP3 OH286344 6.718 7.818 14.512 -0.1902 -1.2255 -0.3741 +10574TIP3 H186345 6.670 7.852 14.588 -0.3486 0.8842 -1.3361 +10574TIP3 H286346 6.655 7.761 14.468 -1.2939 0.1754 -0.7009 +10575TIP3 OH286347 0.533 1.511 12.472 -0.1622 0.0241 0.0940 +10575TIP3 H186348 0.561 1.598 12.499 -1.9052 0.8350 -0.6015 +10575TIP3 H286349 0.566 1.453 12.541 0.2385 1.3436 1.0417 +10576TIP3 OH286350 10.358 8.658 12.662 0.0092 0.1788 0.0455 +10576TIP3 H186351 10.396 8.744 12.676 1.8616 -0.7279 1.0228 +10576TIP3 H286352 10.347 8.622 12.750 0.4527 -1.0284 -0.3649 +10577TIP3 OH286353 0.071 7.090 11.965 0.3652 -0.6187 -0.2289 +10577TIP3 H186354 0.073 7.014 12.023 1.1668 -0.3269 0.1403 +10577TIP3 H286355 0.156 7.132 11.977 -0.2265 0.5822 -0.1018 +10578TIP3 OH286356 0.530 7.690 11.888 0.0021 -0.2209 -0.4119 +10578TIP3 H186357 0.535 7.597 11.912 -1.1634 -0.8648 -2.3967 +10578TIP3 H286358 0.488 7.731 11.964 1.3760 -1.1080 0.8918 +10579TIP3 OH286359 5.502 4.321 9.127 -0.3228 -0.0669 -0.1714 +10579TIP3 H186360 5.519 4.227 9.130 -0.2156 -0.1207 -1.4903 +10579TIP3 H286361 5.572 4.360 9.179 0.6404 -0.6249 -1.0089 +10580TIP3 OH286362 2.974 7.956 12.178 0.3060 -0.3584 0.6465 +10580TIP3 H186363 2.916 7.980 12.106 1.7973 -2.0474 -1.2427 +10580TIP3 H286364 2.956 7.863 12.194 -0.6399 0.1683 3.1666 +10581TIP3 OH286365 4.334 1.532 12.193 0.4021 0.0087 -0.2213 +10581TIP3 H186366 4.403 1.568 12.250 -0.9404 0.2229 1.3562 +10581TIP3 H286367 4.252 1.558 12.236 -0.7058 -4.0427 0.5671 +10582TIP3 OH286368 11.502 5.295 10.075 0.3142 0.0047 0.3655 +10582TIP3 H186369 11.579 5.326 10.028 -0.1562 1.4892 0.5193 +10582TIP3 H286370 11.510 5.335 10.162 -0.9208 0.6928 0.1848 +10583TIP3 OH286371 9.049 2.091 12.201 0.1042 -0.5319 -0.0288 +10583TIP3 H186372 9.124 2.127 12.154 -1.5767 1.3117 -1.4888 +10583TIP3 H286373 9.038 2.148 12.277 0.4010 -1.0317 0.3921 +10584TIP3 OH286374 4.027 2.224 7.429 -0.0100 0.3207 0.7292 +10584TIP3 H186375 4.090 2.264 7.489 0.2839 0.7073 0.1802 +10584TIP3 H286376 4.068 2.234 7.343 -0.3709 -0.3235 0.4769 +10585TIP3 OH286377 9.377 7.620 10.595 -0.0701 0.1512 0.0502 +10585TIP3 H186378 9.339 7.554 10.653 -1.9538 0.5453 -0.6542 +10585TIP3 H286379 9.400 7.571 10.516 -1.1801 0.2433 -0.3526 +10586TIP3 OH286380 0.764 11.053 10.456 -0.0485 -0.2017 0.1513 +10586TIP3 H186381 0.823 11.106 10.403 0.4666 -1.0392 -0.1228 +10586TIP3 H286382 0.816 11.027 10.531 -0.6677 0.6739 0.9132 +10587TIP3 OH286383 10.076 8.482 12.382 -0.3653 -0.2379 0.4610 +10587TIP3 H186384 9.989 8.520 12.368 -0.9840 -1.6717 0.1723 +10587TIP3 H286385 10.126 8.508 12.305 -1.1603 -1.0189 -0.3457 +10588TIP3 OH286386 0.517 5.439 8.404 -0.7494 0.0946 -0.6208 +10588TIP3 H186387 0.514 5.344 8.419 -0.1109 -0.0217 -1.2177 +10588TIP3 H286388 0.595 5.469 8.451 -0.6624 0.2514 -0.8664 +10589TIP3 OH286389 2.613 7.863 12.943 0.7018 0.6916 -0.0647 +10589TIP3 H186390 2.569 7.909 12.872 0.8223 0.6137 -0.1902 +10589TIP3 H286391 2.703 7.851 12.913 1.1584 1.9704 0.7078 +10590TIP3 OH286392 1.459 10.610 8.757 -0.0858 0.6526 0.2498 +10590TIP3 H186393 1.412 10.643 8.681 1.3366 0.9885 -0.5199 +10590TIP3 H286394 1.433 10.667 8.829 -1.4172 0.3553 0.0257 +10591TIP3 OH286395 1.842 7.406 14.318 -0.0778 -0.3140 -0.3588 +10591TIP3 H186396 1.935 7.393 14.304 0.2044 1.5173 -0.5244 +10591TIP3 H286397 1.828 7.386 14.410 0.6794 0.3303 -0.0928 +10592TIP3 OH286398 5.940 3.817 10.907 0.1928 0.5527 0.0481 +10592TIP3 H186399 5.863 3.786 10.954 0.1735 0.5042 -0.0166 +10592TIP3 H286400 5.961 3.901 10.949 0.5703 0.1976 0.5837 +10593TIP3 OH286401 10.866 3.095 13.912 -0.3539 -0.1917 -0.1084 +10593TIP3 H186402 10.912 3.032 13.856 -0.4249 -0.0691 -0.3045 +10593TIP3 H286403 10.773 3.077 13.899 -0.3963 -2.2933 2.3663 +10594TIP3 OH286404 10.460 1.040 10.329 -0.3547 0.1270 0.2664 +10594TIP3 H186405 10.451 1.075 10.418 -1.1886 2.4602 -0.6579 +10594TIP3 H286406 10.396 1.090 10.277 1.2915 0.0674 -1.9761 +10595TIP3 OH286407 5.806 6.413 9.723 0.4397 -0.3012 0.5532 +10595TIP3 H186408 5.721 6.376 9.744 0.0055 1.5214 2.3423 +10595TIP3 H286409 5.864 6.337 9.713 -1.3670 -1.5786 -0.8282 +10596TIP3 OH286410 7.102 1.415 12.929 -0.1170 -0.4446 -0.0455 +10596TIP3 H186411 7.194 1.427 12.952 -0.2786 0.4193 0.1987 +10596TIP3 H286412 7.101 1.415 12.833 0.0874 0.0684 -0.0546 +10597TIP3 OH286413 4.931 2.838 7.448 -0.5674 0.2560 -0.2181 +10597TIP3 H186414 5.021 2.817 7.425 -0.5083 1.1129 -0.8196 +10597TIP3 H286415 4.937 2.882 7.533 -0.4967 -0.3771 0.1049 +10598TIP3 OH286416 5.625 8.772 9.562 0.2216 0.0945 -0.3431 +10598TIP3 H186417 5.585 8.707 9.503 0.5566 -0.6928 0.2824 +10598TIP3 H286418 5.598 8.856 9.526 -0.7291 -0.3948 -0.8226 +10599TIP3 OH286419 11.186 10.361 11.096 -0.0803 0.1229 -0.5948 +10599TIP3 H186420 11.262 10.415 11.116 0.5957 -1.3037 0.8829 +10599TIP3 H286421 11.139 10.354 11.179 0.1229 -1.9551 -0.6201 +10600TIP3 OH286422 3.623 6.317 11.685 0.1546 -0.4339 0.1665 +10600TIP3 H186423 3.681 6.336 11.611 -1.1894 -0.9331 -1.0818 +10600TIP3 H286424 3.575 6.398 11.700 1.0671 -0.0451 1.1470 +10601TIP3 OH286425 3.526 3.214 10.775 -0.3354 -0.1105 0.6785 +10601TIP3 H186426 3.581 3.221 10.697 0.9153 1.7207 1.6469 +10601TIP3 H286427 3.496 3.303 10.792 0.3559 -0.2338 2.9073 +10602TIP3 OH286428 4.929 7.088 12.282 -0.4145 0.1727 0.5089 +10602TIP3 H186429 4.996 7.028 12.313 -2.1025 -0.6425 2.8984 +10602TIP3 H286430 4.969 7.134 12.209 2.7307 -0.2310 1.8406 +10603TIP3 OH286431 4.324 8.194 10.829 -0.2063 -0.1676 0.0574 +10603TIP3 H186432 4.283 8.109 10.844 -0.5295 -0.3954 -1.8279 +10603TIP3 H286433 4.418 8.175 10.822 -0.4369 -0.8398 -2.6526 +10604TIP3 OH286434 6.137 2.143 8.870 -0.0104 -0.1491 0.2921 +10604TIP3 H186435 6.083 2.195 8.929 0.1349 -0.3034 0.5638 +10604TIP3 H286436 6.088 2.062 8.857 0.5138 -0.6187 1.1669 +10605TIP3 OH286437 8.158 0.810 8.737 -0.1841 -0.0472 0.1044 +10605TIP3 H186438 8.149 0.895 8.780 0.4598 -0.2510 0.6602 +10605TIP3 H286439 8.225 0.824 8.670 -0.2610 -0.0635 0.0225 +10606TIP3 OH286440 -0.007 2.090 13.322 0.0971 -0.1131 0.0106 +10606TIP3 H186441 0.037 2.175 13.315 2.1759 -1.0196 1.2047 +10606TIP3 H286442 -0.015 2.074 13.416 -1.4914 -0.6749 -0.1882 +10607TIP3 OH286443 2.031 1.023 10.254 -0.0593 -0.1719 -0.6239 +10607TIP3 H186444 1.962 1.001 10.191 -0.1394 1.6269 -1.2252 +10607TIP3 H286445 2.097 0.955 10.242 -0.6544 -0.5827 -1.7457 +10608TIP3 OH286446 5.337 10.935 10.496 0.5585 -0.0925 0.6214 +10608TIP3 H186447 5.324 10.872 10.566 2.0287 -0.6383 0.4568 +10608TIP3 H286448 5.356 10.882 10.419 -0.1465 0.5187 0.0094 +10609TIP3 OH286449 10.724 8.195 8.626 -0.0839 -0.1963 -0.2496 +10609TIP3 H186450 10.801 8.172 8.677 0.3077 -2.2527 -1.6316 +10609TIP3 H286451 10.651 8.189 8.688 0.7402 0.9258 0.8663 +10610TIP3 OH286452 7.791 5.300 10.902 -0.0797 0.8300 0.0020 +10610TIP3 H186453 7.856 5.303 10.973 -1.0846 0.6741 0.9644 +10610TIP3 H286454 7.791 5.208 10.874 1.0370 1.0937 -0.9070 +10611TIP3 OH286455 10.876 0.944 13.207 0.1277 0.1559 0.2655 +10611TIP3 H186456 10.869 1.002 13.283 1.0665 0.9175 -0.2059 +10611TIP3 H286457 10.856 1.000 13.132 0.5645 -0.2527 -0.1616 +10612TIP3 OH286458 10.493 1.043 12.529 0.5147 -0.3462 0.6923 +10612TIP3 H186459 10.587 1.054 12.546 1.1493 -2.5985 -0.8613 +10612TIP3 H286460 10.482 1.069 12.438 -0.2080 -0.8587 0.6232 +10613TIP3 OH286461 5.743 4.045 9.332 0.2752 -0.0761 0.2652 +10613TIP3 H186462 5.718 3.975 9.392 -0.1707 0.4215 0.6747 +10613TIP3 H286463 5.839 4.039 9.327 0.3470 0.0267 1.2328 +10614TIP3 OH286464 2.050 6.855 10.286 0.6546 -0.0615 -0.4527 +10614TIP3 H186465 2.061 6.868 10.192 1.5576 0.9489 -0.2269 +10614TIP3 H286466 2.065 6.761 10.298 -1.5588 -0.6293 -1.5545 +10615TIP3 OH286467 9.953 3.687 14.877 -0.4647 -0.7171 0.4987 +10615TIP3 H186468 9.940 3.622 14.946 -1.9143 0.6092 1.5561 +10615TIP3 H286469 9.896 3.760 14.901 -1.6589 -0.4833 -2.5033 +10616TIP3 OH286470 9.211 3.234 8.447 -0.0130 0.5866 -0.2644 +10616TIP3 H186471 9.204 3.219 8.352 0.0446 1.9001 -0.4889 +10616TIP3 H286472 9.177 3.322 8.460 -0.0234 0.4139 0.9481 +10617TIP3 OH286473 8.291 10.089 9.518 -0.1932 -0.6991 -0.3523 +10617TIP3 H186474 8.202 10.114 9.495 -0.6488 -1.5951 0.3641 +10617TIP3 H286475 8.322 10.160 9.575 0.6892 1.1584 -2.9769 +10618TIP3 OH286476 10.297 10.058 9.226 -0.2373 -0.4137 0.2740 +10618TIP3 H186477 10.306 9.984 9.166 -2.6146 -1.5351 1.1787 +10618TIP3 H286478 10.296 10.019 9.313 -3.2746 0.3787 0.7156 +10619TIP3 OH286479 4.218 5.300 13.488 -0.0356 0.1989 0.2853 +10619TIP3 H186480 4.129 5.269 13.507 -0.7826 2.6864 1.1698 +10619TIP3 H286481 4.242 5.353 13.563 1.9968 0.0916 -0.2225 +10620TIP3 OH286482 7.049 10.518 9.660 0.0767 0.6693 -0.0349 +10620TIP3 H186483 7.078 10.448 9.719 2.4744 1.5323 -0.0838 +10620TIP3 H286484 7.050 10.478 9.574 0.6304 0.5081 0.0398 +10621TIP3 OH286485 6.679 1.891 13.757 0.2833 0.0014 0.4178 +10621TIP3 H186486 6.637 1.844 13.829 -0.1084 -0.4592 -0.0972 +10621TIP3 H286487 6.768 1.906 13.787 0.1561 -0.2927 0.9540 +10622TIP3 OH286488 4.833 8.058 13.058 -0.4324 0.2721 0.6812 +10622TIP3 H186489 4.823 8.018 13.144 0.8735 -1.0168 0.2779 +10622TIP3 H286490 4.866 8.146 13.075 2.4495 -0.8541 1.4894 +10623TIP3 OH286491 6.989 6.611 10.180 0.4714 0.3494 -0.1384 +10623TIP3 H186492 7.021 6.564 10.102 -0.4803 0.5849 -0.6838 +10623TIP3 H286493 7.014 6.702 10.165 3.8092 -0.0942 1.6814 +10624TIP3 OH286494 9.705 6.215 13.878 -0.3651 0.1057 -0.0710 +10624TIP3 H186495 9.757 6.247 13.804 0.1652 0.0337 0.2675 +10624TIP3 H286496 9.651 6.290 13.903 -1.4449 -0.2232 -1.3002 +10625TIP3 OH286497 8.562 1.129 10.760 0.4443 0.0761 0.0887 +10625TIP3 H186498 8.604 1.054 10.717 -1.3332 -1.4678 0.9018 +10625TIP3 H286499 8.598 1.129 10.849 -0.0959 -0.3287 0.3211 +10626TIP3 OH286500 8.284 3.835 7.665 0.1511 0.3318 0.2686 +10626TIP3 H186501 8.376 3.818 7.647 -0.0195 1.4688 -2.1160 +10626TIP3 H286502 8.237 3.767 7.615 -0.3073 0.3657 0.6469 +10627TIP3 OH286503 5.646 3.795 12.977 -0.1175 0.3227 0.1130 +10627TIP3 H186504 5.683 3.870 12.930 0.7064 -1.5598 -2.4503 +10627TIP3 H286505 5.710 3.775 13.045 -0.8267 2.4680 1.5148 +10628TIP3 OH286506 6.529 8.064 8.848 -0.2814 -0.5436 -0.1067 +10628TIP3 H186507 6.519 8.079 8.754 1.8175 -1.1386 -0.4614 +10628TIP3 H286508 6.489 7.979 8.863 -2.1075 0.2610 -0.1116 +10629TIP3 OH286509 6.497 0.164 13.999 0.2281 -0.0942 -0.0160 +10629TIP3 H186510 6.415 0.211 13.986 0.3926 0.1826 -0.0604 +10629TIP3 H286511 6.565 0.231 13.991 0.3793 -0.0248 1.5784 +10630TIP3 OH286512 10.883 5.436 10.114 0.0256 -0.1460 -0.4222 +10630TIP3 H186513 10.851 5.444 10.204 1.1747 0.9185 -0.0912 +10630TIP3 H286514 10.925 5.349 10.111 0.6335 0.1127 0.2934 +10631TIP3 OH286515 4.566 9.076 8.401 -0.2975 -0.0965 -0.5718 +10631TIP3 H186516 4.521 8.995 8.378 -1.7331 0.8736 -1.3867 +10631TIP3 H286517 4.657 9.051 8.415 -0.9425 -2.0368 0.4574 +10632TIP3 OH286518 8.698 9.768 7.826 0.6460 -0.6694 -0.3148 +10632TIP3 H186519 8.692 9.757 7.921 -2.6035 1.4570 -0.1105 +10632TIP3 H286520 8.658 9.688 7.791 -0.9516 -0.1604 0.2647 +10633TIP3 OH286521 10.826 4.541 7.833 -0.4864 0.0280 -0.1205 +10633TIP3 H186522 10.734 4.552 7.806 0.4188 3.5761 -2.3978 +10633TIP3 H286523 10.863 4.482 7.768 -0.9861 -1.1489 0.6151 +10634TIP3 OH286524 10.579 3.610 14.661 -0.3945 -0.8078 -0.1253 +10634TIP3 H186525 10.523 3.556 14.716 -1.3782 0.3411 0.0402 +10634TIP3 H286526 10.564 3.699 14.691 2.2526 -0.5172 0.5461 +10635TIP3 OH286527 6.626 4.330 11.480 -0.1389 0.0136 0.4507 +10635TIP3 H186528 6.578 4.394 11.532 1.2001 0.1109 1.6166 +10635TIP3 H286529 6.689 4.381 11.430 0.2125 -0.2999 0.5678 +10636TIP3 OH286530 11.200 11.381 11.932 0.0923 -0.1239 -0.0719 +10636TIP3 H186531 11.250 11.452 11.970 -1.9715 0.8700 0.9664 +10636TIP3 H286532 11.206 11.394 11.837 1.4744 0.1508 0.0466 +10637TIP3 OH286533 4.155 5.312 10.383 -0.2312 0.2913 0.4502 +10637TIP3 H186534 4.224 5.296 10.318 -0.9886 0.2605 -0.3630 +10637TIP3 H286535 4.137 5.406 10.375 -1.4358 0.0015 -0.5416 +10638TIP3 OH286536 8.275 0.685 14.234 -0.4249 -0.1739 0.2793 +10638TIP3 H186537 8.326 0.620 14.282 -0.5297 -0.4423 0.0302 +10638TIP3 H286538 8.329 0.764 14.237 -0.1071 -0.3868 0.2338 +10639TIP3 OH286539 0.656 2.871 12.947 0.0979 -1.0003 -0.3689 +10639TIP3 H186540 0.662 2.948 12.890 0.6479 -1.1776 -0.5462 +10639TIP3 H286541 0.623 2.906 13.030 1.7972 -0.3086 0.0581 +10640TIP3 OH286542 0.720 3.319 9.617 0.0113 0.2241 0.1493 +10640TIP3 H186543 0.670 3.298 9.538 -0.7540 0.1195 0.6591 +10640TIP3 H286544 0.751 3.234 9.649 0.5672 0.2911 -0.1841 +10641TIP3 OH286545 8.092 8.166 12.222 -0.3572 0.6011 -1.0707 +10641TIP3 H186546 8.153 8.095 12.246 0.4874 0.8461 -2.4024 +10641TIP3 H286547 8.075 8.210 12.305 -0.3952 -0.7586 -0.3160 +10642TIP3 OH286548 0.399 9.434 9.027 -0.1434 0.1252 0.2845 +10642TIP3 H186549 0.362 9.379 8.958 -0.7598 1.6166 -0.6189 +10642TIP3 H286550 0.383 9.524 8.998 -0.4293 0.8110 2.3629 +10643TIP3 OH286551 7.715 6.380 10.727 0.2925 0.1025 -0.2707 +10643TIP3 H186552 7.668 6.463 10.736 0.5763 0.1149 1.3424 +10643TIP3 H286553 7.679 6.324 10.796 0.3288 -1.0165 -1.1382 +10644TIP3 OH286554 1.985 10.248 10.432 0.0259 0.4976 -0.2611 +10644TIP3 H186555 2.039 10.262 10.354 -1.6125 2.5142 -1.1225 +10644TIP3 H286556 2.011 10.162 10.464 2.8202 0.8327 -1.3433 +10645TIP3 OH286557 7.197 6.316 8.921 0.3159 0.0425 -0.1240 +10645TIP3 H186558 7.292 6.319 8.909 0.4781 -1.4702 0.5496 +10645TIP3 H286559 7.166 6.400 8.888 1.8667 0.4886 -0.5290 +10646TIP3 OH286560 0.723 4.318 14.101 0.0676 0.0771 -0.0950 +10646TIP3 H186561 0.700 4.330 14.193 1.2506 1.3752 0.0508 +10646TIP3 H286562 0.639 4.301 14.058 -0.3617 -2.0201 1.3931 +10647TIP3 OH286563 6.324 0.141 12.857 0.1610 -0.0098 -0.7104 +10647TIP3 H186564 6.355 0.091 12.781 -2.2186 -1.1833 -0.9875 +10647TIP3 H286565 6.229 0.143 12.848 -0.0964 1.0682 1.5094 +10648TIP3 OH286566 7.877 9.318 11.288 0.0841 -1.2018 0.5297 +10648TIP3 H186567 7.939 9.308 11.216 -0.8905 -0.6533 -0.4320 +10648TIP3 H286568 7.844 9.229 11.303 -0.8371 -1.1157 -0.7906 +10649TIP3 OH286569 11.297 5.236 8.584 0.3227 -0.2177 -0.0536 +10649TIP3 H186570 11.385 5.251 8.549 0.9088 -1.0500 1.0280 +10649TIP3 H286571 11.273 5.149 8.552 0.6189 -0.7297 1.0541 +10650TIP3 OH286572 2.250 4.969 9.350 0.6039 -0.0772 -0.2651 +10650TIP3 H186573 2.202 4.982 9.431 0.1149 -0.5864 -0.4670 +10650TIP3 H286574 2.302 4.890 9.365 1.6251 0.6374 0.0624 +10651TIP3 OH286575 7.883 11.123 8.678 0.1315 0.5617 -0.2066 +10651TIP3 H186576 7.965 11.137 8.631 -0.5530 0.9092 -1.3262 +10651TIP3 H286577 7.838 11.054 8.629 0.5836 -1.1001 1.5330 +10652TIP3 OH286578 2.814 2.968 8.758 -0.0820 0.4238 -0.0468 +10652TIP3 H186579 2.842 3.003 8.843 -0.9608 2.1645 -0.4266 +10652TIP3 H286580 2.895 2.959 8.708 0.7841 -2.8825 1.6681 +10653TIP3 OH286581 1.345 0.813 12.105 0.4028 0.6728 -0.0228 +10653TIP3 H186582 1.427 0.788 12.147 1.6552 1.1951 -2.0102 +10653TIP3 H286583 1.297 0.731 12.096 0.9671 0.2619 0.6362 +10654TIP3 OH286584 2.964 6.890 8.529 0.2243 0.1159 0.1217 +10654TIP3 H186585 3.027 6.959 8.508 0.4838 0.3760 1.6710 +10654TIP3 H286586 2.926 6.917 8.613 -0.5928 -0.9992 0.1314 +10655TIP3 OH286587 1.756 4.741 8.424 -0.1068 0.2430 0.4187 +10655TIP3 H186588 1.839 4.702 8.394 -0.3088 -0.3084 0.5718 +10655TIP3 H286589 1.698 4.666 8.437 -0.5624 0.6151 0.5238 +10656TIP3 OH286590 2.962 10.990 8.684 -0.3779 -0.4717 0.2127 +10656TIP3 H186591 2.869 11.010 8.699 -0.2942 -1.2740 2.1066 +10656TIP3 H286592 2.991 10.952 8.767 1.2597 -1.6600 -0.8640 +10657TIP3 OH286593 9.940 9.126 13.316 -0.0425 0.6580 -0.0296 +10657TIP3 H186594 9.894 9.200 13.355 -0.0664 -0.1822 1.6023 +10657TIP3 H286595 9.887 9.049 13.339 -0.2313 0.1218 -2.0131 +10658TIP3 OH286596 5.311 11.483 13.642 0.3817 -0.2026 -0.2883 +10658TIP3 H186597 5.275 11.530 13.566 2.9474 -0.3333 -1.7039 +10658TIP3 H286598 5.294 11.541 13.716 -0.0010 1.1325 -1.3670 +10659TIP3 OH286599 6.126 2.565 14.131 0.1760 -0.3135 -0.3984 +10659TIP3 H186600 6.194 2.510 14.169 -0.2058 -1.0693 -0.7907 +10659TIP3 H286601 6.104 2.523 14.048 -1.4666 -0.6565 0.1667 +10660TIP3 OH286602 2.977 6.467 8.496 0.4095 -0.1135 -0.4633 +10660TIP3 H186603 3.058 6.518 8.491 1.0943 -1.3234 -3.3316 +10660TIP3 H286604 2.911 6.522 8.456 -0.0068 0.4437 0.9256 +10661TIP3 OH286605 5.434 8.531 11.861 -0.5506 0.0584 0.0680 +10661TIP3 H186606 5.396 8.554 11.945 1.1418 2.5504 0.2679 +10661TIP3 H286607 5.441 8.614 11.814 2.2704 -0.5774 -0.8966 +10662TIP3 OH286608 2.119 6.911 9.747 0.3205 0.2110 0.0927 +10662TIP3 H186609 2.140 6.828 9.705 -0.7366 -0.2353 0.4180 +10662TIP3 H286610 2.026 6.924 9.730 0.7944 2.1591 -1.3824 +10663TIP3 OH286611 10.786 5.336 14.075 0.2890 -0.4683 -0.8433 +10663TIP3 H186612 10.810 5.343 13.983 0.1755 1.2958 -0.7760 +10663TIP3 H286613 10.808 5.422 14.112 -0.1414 -0.9699 0.6612 +10664TIP3 OH286614 11.197 2.116 14.446 -0.1623 0.3885 0.8316 +10664TIP3 H186615 11.283 2.095 14.411 -0.3872 -1.0056 1.0795 +10664TIP3 H286616 11.145 2.141 14.369 -0.3247 -1.5385 0.2542 +10665TIP3 OH286617 9.977 5.830 12.887 -0.0020 0.5781 0.1346 +10665TIP3 H186618 10.015 5.806 12.971 -0.2392 -0.6547 -0.0803 +10665TIP3 H286619 10.050 5.829 12.825 0.0046 0.4852 0.1438 +10666TIP3 OH286620 5.949 0.312 10.210 -0.0503 0.0750 -0.1787 +10666TIP3 H186621 6.017 0.375 10.187 0.0753 0.1651 0.4146 +10666TIP3 H286622 5.954 0.306 10.305 0.6184 -1.6038 -0.3000 +10667TIP3 OH286623 11.492 1.438 10.030 0.4509 -0.1206 1.0015 +10667TIP3 H186624 11.455 1.511 10.079 -0.7052 -0.6863 0.9921 +10667TIP3 H286625 11.476 1.361 10.085 2.1032 -0.3268 1.2465 +10668TIP3 OH286626 1.096 6.898 13.683 -0.6109 0.1651 -0.3729 +10668TIP3 H186627 1.043 6.872 13.609 -0.8134 -0.1508 -0.1181 +10668TIP3 H286628 1.037 6.893 13.758 -0.1554 -0.4593 -0.0447 +10669TIP3 OH286629 10.490 7.689 13.662 -0.5868 -0.4311 0.3728 +10669TIP3 H186630 10.544 7.765 13.685 0.0263 -0.9008 0.5123 +10669TIP3 H286631 10.460 7.707 13.573 1.4760 -1.0730 -0.5088 +10670TIP3 OH286632 4.932 1.451 13.052 0.0602 0.2217 0.3881 +10670TIP3 H186633 4.887 1.519 13.002 0.7849 0.8803 0.6021 +10670TIP3 H286634 4.865 1.415 13.110 -0.1395 1.3768 0.9083 +10671TIP3 OH286635 9.012 11.262 10.881 0.8285 -0.5426 0.0319 +10671TIP3 H186636 8.953 11.271 10.806 0.0424 -0.1359 0.6860 +10671TIP3 H286637 9.027 11.168 10.889 -0.9296 -0.8084 0.7340 +10672TIP3 OH286638 2.742 0.220 7.784 0.3805 -0.2232 -0.0024 +10672TIP3 H186639 2.663 0.165 7.780 1.0810 -1.2064 -0.7231 +10672TIP3 H286640 2.792 0.195 7.707 1.8621 -0.3464 0.9680 +10673TIP3 OH286641 8.678 1.955 10.525 -0.1584 0.2318 -0.0099 +10673TIP3 H186642 8.714 1.869 10.501 2.8173 1.0085 1.1373 +10673TIP3 H286643 8.717 2.015 10.461 1.4146 1.2328 1.7643 +10674TIP3 OH286644 6.583 4.420 13.734 0.0927 0.4341 -0.3295 +10674TIP3 H186645 6.488 4.413 13.732 0.1298 -0.4526 0.5417 +10674TIP3 H286646 6.604 4.430 13.827 0.7971 1.6407 -0.5890 +10675TIP3 OH286647 2.087 0.685 11.154 -0.4938 0.4904 -0.1956 +10675TIP3 H186648 1.995 0.685 11.128 -0.2855 -2.1632 -1.2598 +10675TIP3 H286649 2.086 0.665 11.247 -0.9943 -0.4886 -0.4030 +10676TIP3 OH286650 4.513 7.271 10.982 0.2410 -0.8700 0.6656 +10676TIP3 H186651 4.606 7.281 11.002 0.2344 1.3119 -0.0649 +10676TIP3 H286652 4.469 7.324 11.048 -0.3300 -0.5167 0.0171 +10677TIP3 OH286653 7.243 11.331 14.583 -0.2657 -0.1780 0.0035 +10677TIP3 H186654 7.258 11.335 14.488 0.2329 0.8435 0.1224 +10677TIP3 H286655 7.313 11.274 14.616 -0.8604 -1.1239 -0.3129 +10678TIP3 OH286656 7.912 1.860 13.551 -0.4844 -0.1243 -0.1079 +10678TIP3 H186657 7.927 1.766 13.560 -1.0223 -0.1331 0.8625 +10678TIP3 H286658 8.000 1.899 13.556 -0.3670 -0.4847 0.9132 +10679TIP3 OH286659 9.694 7.493 11.982 0.3996 0.3196 0.1381 +10679TIP3 H186660 9.662 7.542 11.906 -0.0140 -0.6042 -0.3003 +10679TIP3 H286661 9.727 7.560 12.042 -1.2713 1.2186 0.0978 +10680TIP3 OH286662 9.237 3.890 7.991 0.0280 -0.2860 -0.7759 +10680TIP3 H186663 9.194 3.962 7.945 -1.4346 -0.8156 -0.3164 +10680TIP3 H286664 9.298 3.934 8.052 1.9059 0.4139 -3.0224 +10681TIP3 OH286665 6.079 6.782 14.152 0.1451 -0.4915 0.0765 +10681TIP3 H186666 6.086 6.875 14.175 0.8127 -0.5154 0.0040 +10681TIP3 H286667 6.095 6.780 14.058 -2.1650 -0.4389 -0.3791 +10682TIP3 OH286668 10.576 1.455 8.662 -0.7223 0.1446 -0.2913 +10682TIP3 H186669 10.582 1.519 8.592 -0.8785 0.2230 -0.2330 +10682TIP3 H286670 10.553 1.506 8.740 -0.3499 0.0875 -0.1377 +10683TIP3 OH286671 9.378 7.814 10.860 -0.4008 0.5194 0.0589 +10683TIP3 H186672 9.448 7.858 10.909 -1.5646 1.9535 0.5232 +10683TIP3 H286673 9.424 7.766 10.791 1.0769 0.8966 0.7197 +10684TIP3 OH286674 0.912 5.592 10.984 0.2947 -0.0631 -0.2626 +10684TIP3 H186675 0.910 5.680 10.947 -1.6966 -0.4002 -1.0760 +10684TIP3 H286676 0.910 5.534 10.908 0.2673 -0.7965 0.2880 +10685TIP3 OH286677 5.246 1.900 13.199 -0.1397 0.0060 0.1261 +10685TIP3 H186678 5.245 1.849 13.118 1.3983 -0.9693 0.6812 +10685TIP3 H286679 5.222 1.838 13.268 -0.1864 0.5136 0.5790 +10686TIP3 OH286680 5.458 5.308 11.272 -0.4079 0.1521 0.1354 +10686TIP3 H186681 5.549 5.279 11.277 -0.5059 -0.1907 -0.0277 +10686TIP3 H286682 5.407 5.232 11.302 -0.7643 -0.5461 -2.0480 +10687TIP3 OH286683 1.811 8.629 13.690 0.3967 -0.3485 0.2645 +10687TIP3 H186684 1.726 8.613 13.649 1.1855 1.0131 -2.0692 +10687TIP3 H286685 1.804 8.719 13.723 1.0141 -0.1375 -0.1743 +10688TIP3 OH286686 7.886 3.646 8.392 -0.7805 0.2489 -0.3253 +10688TIP3 H186687 7.828 3.723 8.392 -1.4802 -0.2533 0.9233 +10688TIP3 H286688 7.953 3.667 8.456 -1.0905 -0.2476 0.1734 +10689TIP3 OH286689 7.868 11.190 7.606 -0.0484 -0.0943 -0.2153 +10689TIP3 H186690 7.825 11.105 7.594 1.8085 -0.9337 -1.1906 +10689TIP3 H286691 7.857 11.235 7.522 0.4708 -0.0779 -0.2756 +10690TIP3 OH286692 3.636 11.450 14.499 -0.0231 0.2189 -0.2344 +10690TIP3 H186693 3.726 11.475 14.520 1.0359 -3.0836 -0.2297 +10690TIP3 H286694 3.620 11.489 14.413 1.3132 1.0794 -0.1277 +10691TIP3 OH286695 8.678 2.653 8.114 -0.4033 0.0543 -0.5363 +10691TIP3 H186696 8.612 2.722 8.113 -0.1258 0.3297 -1.4127 +10691TIP3 H286697 8.743 2.683 8.178 1.4157 2.3308 -3.1820 +10692TIP3 OH286698 11.252 9.685 14.045 -0.5697 -0.2396 0.5532 +10692TIP3 H186699 11.329 9.634 14.071 -0.9787 0.1163 2.6000 +10692TIP3 H286700 11.243 9.667 13.951 0.8184 -1.8706 0.6716 +10693TIP3 OH286701 6.109 2.110 9.848 0.7708 -0.3483 -0.2716 +10693TIP3 H186702 6.048 2.071 9.911 -0.8376 0.5367 -1.2468 +10693TIP3 H286703 6.186 2.053 9.852 -0.4950 -2.1096 0.2532 +10694TIP3 OH286704 6.242 6.918 9.135 -0.1358 -0.4791 -0.6056 +10694TIP3 H186705 6.166 6.969 9.162 0.1456 -0.3645 -0.0045 +10694TIP3 H286706 6.211 6.828 9.132 -0.4198 -0.3727 -0.8305 +10695TIP3 OH286707 0.210 1.709 9.348 0.2271 -0.4372 0.0593 +10695TIP3 H186708 0.273 1.779 9.367 -0.5317 0.5171 -0.8314 +10695TIP3 H286709 0.195 1.667 9.432 1.5787 -0.2828 0.4042 +10696TIP3 OH286710 9.224 5.149 14.230 0.0643 0.4150 -0.0066 +10696TIP3 H186711 9.220 5.210 14.156 -1.0166 0.8827 0.4127 +10696TIP3 H286712 9.317 5.129 14.240 0.1199 -1.0275 -2.5949 +10697TIP3 OH286713 1.144 6.326 10.665 -0.8601 0.5007 -0.1007 +10697TIP3 H186714 1.190 6.316 10.748 0.0543 -0.1758 -0.6750 +10697TIP3 H286715 1.118 6.418 10.663 0.1098 0.7966 0.4167 +10698TIP3 OH286716 8.080 3.902 12.430 -0.1348 0.4119 -0.2017 +10698TIP3 H186717 8.033 3.882 12.511 0.1609 -1.1366 -0.3870 +10698TIP3 H286718 8.085 3.818 12.384 1.3683 0.8757 -0.9430 +10699TIP3 OH286719 2.138 7.396 8.371 -0.2175 -0.4300 -0.9167 +10699TIP3 H186720 2.162 7.336 8.301 -0.0261 -1.1990 -0.1985 +10699TIP3 H286721 2.221 7.419 8.414 -0.2912 0.3102 -1.1463 +10700TIP3 OH286722 2.831 3.789 7.838 0.2995 -0.1980 -0.3337 +10700TIP3 H186723 2.767 3.835 7.783 1.2563 1.1793 -0.3406 +10700TIP3 H286724 2.784 3.712 7.870 -1.9939 1.7151 1.1611 +10701TIP3 OH286725 1.986 1.762 7.793 -0.4161 0.0241 -0.6016 +10701TIP3 H186726 1.990 1.852 7.828 2.4284 -0.6159 1.0497 +10701TIP3 H286727 1.893 1.742 7.790 -1.0674 1.6777 2.8568 +10702TIP3 OH286728 2.549 11.052 12.023 -0.2927 0.1696 -0.0007 +10702TIP3 H186729 2.612 11.106 12.072 -0.0994 -0.2658 0.2316 +10702TIP3 H286730 2.507 11.114 11.963 1.3656 0.2278 -1.1797 +10703TIP3 OH286731 3.965 9.153 9.187 0.5454 0.1594 -0.1300 +10703TIP3 H186732 4.004 9.127 9.270 -1.2455 1.1209 1.0659 +10703TIP3 H286733 3.895 9.090 9.172 0.5320 0.2937 -0.6639 +10704TIP3 OH286734 1.446 8.409 9.918 -0.3817 0.3325 0.0248 +10704TIP3 H186735 1.534 8.433 9.887 -0.5425 2.0907 0.8002 +10704TIP3 H286736 1.459 8.327 9.965 0.3416 -0.9236 -2.1997 +10705TIP3 OH286737 8.971 2.456 10.201 0.0365 0.4390 -0.0954 +10705TIP3 H186738 9.012 2.500 10.126 -0.3705 -0.7376 -1.0173 +10705TIP3 H286739 9.036 2.391 10.229 0.7440 1.7183 1.4271 +10706TIP3 OH286740 3.587 10.332 8.729 -0.2297 -0.9630 -0.2678 +10706TIP3 H186741 3.503 10.336 8.684 0.1787 0.0880 -0.9617 +10706TIP3 H286742 3.573 10.270 8.800 -1.8679 -0.0914 0.2083 +10707TIP3 OH286743 0.121 0.251 8.707 0.7884 0.3791 0.2649 +10707TIP3 H186744 0.101 0.159 8.720 0.4140 0.4400 0.1432 +10707TIP3 H286745 0.115 0.290 8.794 -1.4483 0.7371 0.0120 +10708TIP3 OH286746 1.408 10.133 14.252 0.3588 0.4084 -0.5873 +10708TIP3 H186747 1.402 10.054 14.198 0.2235 -0.0690 0.1197 +10708TIP3 H286748 1.452 10.104 14.332 -0.8012 0.7726 0.2032 +10709TIP3 OH286749 7.241 0.811 13.998 0.8592 0.2999 -0.1314 +10709TIP3 H186750 7.291 0.731 13.987 -0.6170 -0.6448 -0.2111 +10709TIP3 H286751 7.149 0.783 14.000 0.2923 1.9948 -0.3106 +10710TIP3 OH286752 2.164 10.867 8.188 -0.2380 -0.2197 0.1329 +10710TIP3 H186753 2.087 10.903 8.232 -1.8595 -1.7736 -1.2517 +10710TIP3 H286754 2.175 10.921 8.110 0.2248 0.1468 0.4509 +10711TIP3 OH286755 0.379 10.772 13.772 0.2268 0.8840 -0.3411 +10711TIP3 H186756 0.388 10.863 13.799 -1.3252 0.6671 1.0744 +10711TIP3 H286757 0.307 10.773 13.710 2.1960 1.0073 -2.7693 +10712TIP3 OH286758 3.266 8.380 14.825 0.2045 0.1051 0.3119 +10712TIP3 H186759 3.209 8.337 14.889 -0.8514 1.7672 0.5516 +10712TIP3 H286760 3.272 8.471 14.856 2.0865 0.2372 -0.3419 +10713TIP3 OH286761 2.854 11.364 9.001 -0.0353 0.4962 -0.2496 +10713TIP3 H186762 2.765 11.363 9.038 -0.2083 -0.8277 -0.6588 +10713TIP3 H286763 2.841 11.365 8.907 0.4144 2.7157 -0.3345 +10714TIP3 OH286764 8.923 7.641 11.118 -0.5605 -0.2788 0.2951 +10714TIP3 H186765 9.012 7.664 11.089 -0.5045 -0.8378 0.0014 +10714TIP3 H286766 8.923 7.660 11.212 -0.3049 0.2449 0.1981 +10715TIP3 OH286767 0.258 0.618 9.056 0.2290 0.1744 0.2340 +10715TIP3 H186768 0.274 0.638 8.964 -1.7969 0.5104 -0.0867 +10715TIP3 H286769 0.242 0.703 9.097 -0.4746 -0.0860 0.5276 +10716TIP3 OH286770 6.261 11.101 9.059 0.3345 0.8541 -0.2342 +10716TIP3 H186771 6.353 11.124 9.044 0.1887 0.3764 -2.0633 +10716TIP3 H286772 6.221 11.184 9.086 0.9236 1.5563 -1.3883 +10717TIP3 OH286773 7.366 7.981 10.548 0.5738 -0.4036 0.7165 +10717TIP3 H186774 7.321 7.985 10.464 2.4038 -0.6474 -0.3286 +10717TIP3 H286775 7.310 7.927 10.603 -0.5204 -0.4716 -0.4227 +10718TIP3 OH286776 5.889 7.176 13.250 0.2782 -0.3334 -0.1045 +10718TIP3 H186777 5.837 7.095 13.249 -1.3535 0.6785 -1.1551 +10718TIP3 H286778 5.934 7.175 13.165 -0.3812 0.2290 -0.4709 +10719TIP3 OH286779 9.633 1.485 21.771 -0.1818 -0.1795 -1.0954 +10719TIP3 H186780 9.672 1.482 21.858 0.6641 -0.0188 -1.4523 +10719TIP3 H286781 9.577 1.408 21.766 -1.6049 0.7360 0.2069 +10720TIP3 OH286782 8.298 2.258 11.617 -0.1979 0.0038 0.3163 +10720TIP3 H186783 8.317 2.324 11.683 0.6533 -1.2309 1.3787 +10720TIP3 H286784 8.380 2.249 11.568 -0.5012 0.1653 -0.2282 +10721TIP3 OH286785 2.521 5.450 8.516 0.6466 0.2941 0.6805 +10721TIP3 H186786 2.598 5.465 8.462 -0.2403 -0.5660 -0.9296 +10721TIP3 H286787 2.539 5.366 8.560 -0.0354 -0.8490 -1.0898 +10722TIP3 OH286788 9.385 10.901 13.810 -0.0644 -0.2238 0.1341 +10722TIP3 H186789 9.343 10.858 13.884 2.2208 0.0417 1.7069 +10722TIP3 H286790 9.417 10.829 13.755 -0.8683 -0.4329 -0.0651 +10723TIP3 OH286791 10.385 3.240 13.634 -0.0644 0.2941 -0.3300 +10723TIP3 H186792 10.406 3.275 13.720 -0.6025 1.5139 -0.6696 +10723TIP3 H286793 10.301 3.196 13.646 0.5547 -0.8290 0.0714 +10724TIP3 OH286794 1.806 4.214 12.916 -0.9481 0.7371 0.1050 +10724TIP3 H186795 1.799 4.167 12.999 0.2274 0.4712 0.0804 +10724TIP3 H286796 1.855 4.294 12.937 -0.3236 0.4980 -0.3760 +10725TIP3 OH286797 10.875 10.456 1.534 0.2880 0.1089 0.3733 +10725TIP3 H186798 10.790 10.497 1.522 1.4399 2.0171 -2.4630 +10725TIP3 H286799 10.864 10.367 1.502 -0.1709 1.0384 -2.3033 +10726TIP3 OH286800 9.456 0.616 12.817 -0.2491 -0.7415 0.1212 +10726TIP3 H186801 9.402 0.561 12.761 -1.0837 0.5920 -0.4317 +10726TIP3 H286802 9.457 0.570 12.901 -3.2840 -0.2697 0.5279 +10727TIP3 OH286803 9.467 0.909 8.288 -0.3652 -0.5062 -0.4108 +10727TIP3 H186804 9.397 0.972 8.274 -1.0945 -1.0946 0.4859 +10727TIP3 H286805 9.528 0.924 8.216 -2.5936 -1.5801 -2.6704 +10728TIP3 OH286806 9.501 1.277 8.140 -0.4698 0.4135 0.3889 +10728TIP3 H186807 9.465 1.365 8.145 -0.5257 0.3871 0.4503 +10728TIP3 H286808 9.465 1.242 8.058 -1.4207 0.0162 0.9617 +10729TIP3 OH286809 2.807 4.256 11.914 -0.6274 -0.1932 -0.5322 +10729TIP3 H186810 2.896 4.235 11.886 -0.2832 -0.7055 0.8555 +10729TIP3 H286811 2.766 4.170 11.927 -0.8620 0.0251 0.2045 +10730TIP3 OH286812 7.776 5.640 8.683 0.7539 0.1595 -0.2987 +10730TIP3 H186813 7.823 5.720 8.659 1.8684 -0.6313 -0.8621 +10730TIP3 H286814 7.718 5.624 8.608 1.3663 -0.1651 -0.7161 +10731TIP3 OH286815 2.066 8.920 11.706 0.5598 -0.6664 -0.4852 +10731TIP3 H186816 2.065 9.014 11.688 -2.3813 -0.2780 1.1326 +10731TIP3 H286817 2.159 8.896 11.703 1.4516 2.3766 -0.4085 +10732TIP3 OH286818 2.908 4.076 10.085 0.3403 -0.5083 0.4032 +10732TIP3 H186819 2.977 4.009 10.087 1.7600 0.8257 -1.0562 +10732TIP3 H286820 2.907 4.112 10.174 -0.4526 -2.4032 1.2180 +10733TIP3 OH286821 9.830 6.580 11.221 0.1705 -0.4913 0.2242 +10733TIP3 H186822 9.773 6.646 11.181 0.6074 0.1228 0.6063 +10733TIP3 H286823 9.884 6.548 11.150 -0.1940 -0.6040 -0.0074 +10734TIP3 OH286824 0.321 2.725 11.203 -0.2502 -0.3469 0.9992 +10734TIP3 H186825 0.248 2.698 11.149 0.4872 2.4975 -1.6807 +10734TIP3 H286826 0.323 2.820 11.197 2.3398 -0.1552 2.7865 +10735TIP3 OH286827 1.279 2.766 1.837 -0.2714 -0.2888 0.1082 +10735TIP3 H186828 1.204 2.767 1.896 -0.1567 -1.1577 0.2778 +10735TIP3 H286829 1.332 2.692 1.866 0.5919 0.2322 -0.0934 +10736TIP3 OH286830 7.865 0.525 12.744 -0.0333 0.0919 -0.1886 +10736TIP3 H186831 7.900 0.482 12.822 0.3430 -0.7403 -0.7996 +10736TIP3 H286832 7.847 0.615 12.772 -0.3723 -0.3207 0.9874 +10737TIP3 OH286833 9.849 4.570 9.804 0.1271 -0.5738 0.0938 +10737TIP3 H186834 9.786 4.519 9.752 -0.0276 -0.5225 0.2292 +10737TIP3 H286835 9.847 4.530 9.891 -0.4570 0.0420 0.3755 +10738TIP3 OH286836 3.845 2.448 11.060 0.1519 -0.3216 -0.0478 +10738TIP3 H186837 3.801 2.527 11.029 1.3059 0.6139 0.6331 +10738TIP3 H286838 3.826 2.446 11.153 -1.7645 -2.1260 -0.3981 +10739TIP3 OH286839 1.368 4.913 11.812 -0.4994 -0.3030 -0.2917 +10739TIP3 H186840 1.408 4.893 11.896 0.2557 0.2510 -0.5121 +10739TIP3 H286841 1.419 4.863 11.748 -1.0622 -0.7154 -0.4327 +10740TIP3 OH286842 6.850 8.111 13.491 0.6812 0.1513 0.0056 +10740TIP3 H186843 6.868 8.195 13.447 0.4201 1.1135 1.6542 +10740TIP3 H286844 6.758 8.093 13.470 1.2291 -0.7417 -1.9098 +10741TIP3 OH286845 11.215 6.822 8.171 0.4501 1.0687 -0.1668 +10741TIP3 H186846 11.175 6.807 8.085 0.5300 0.7634 -0.1506 +10741TIP3 H286847 11.265 6.904 8.160 -0.1596 1.4413 -0.1904 +10742TIP3 OH286848 10.074 11.018 9.235 0.2268 -0.1332 0.2516 +10742TIP3 H186849 10.056 11.112 9.225 1.0688 -0.0003 -0.0789 +10742TIP3 H286850 10.044 10.998 9.324 -0.5742 0.2916 0.0898 +10743TIP3 OH286851 9.797 8.873 13.999 0.0559 0.0433 -0.1056 +10743TIP3 H186852 9.735 8.894 13.930 -1.0797 0.9450 1.1266 +10743TIP3 H286853 9.882 8.898 13.964 -0.1220 -1.8616 -2.0981 +10744TIP3 OH286854 9.983 10.714 14.035 0.6567 0.2071 -0.2725 +10744TIP3 H186855 10.049 10.768 14.079 -0.5115 1.1958 0.3198 +10744TIP3 H286856 9.907 10.716 14.093 -0.9445 1.5662 -2.2777 +10745TIP3 OH286857 9.579 1.760 8.162 -0.0005 0.0806 0.5438 +10745TIP3 H186858 9.552 1.771 8.253 2.9376 0.4157 1.4834 +10745TIP3 H286859 9.545 1.838 8.118 -0.1262 0.7071 1.7080 +10746TIP3 OH286860 11.090 11.189 12.930 0.7756 -0.2337 0.4170 +10746TIP3 H186861 11.057 11.262 12.877 1.3834 -0.8414 -0.8357 +10746TIP3 H286862 11.017 11.167 12.987 -0.0094 0.2593 -0.3629 +10747TIP3 OH286863 1.198 8.187 9.233 -0.8200 -0.3174 0.1571 +10747TIP3 H186864 1.269 8.250 9.221 -1.6264 0.6131 0.0820 +10747TIP3 H286865 1.184 8.150 9.145 -0.6449 -0.2683 0.1077 +10748TIP3 OH286866 5.093 7.003 14.145 -0.0231 0.6819 -0.3513 +10748TIP3 H186867 5.018 6.970 14.193 -1.6889 1.4077 -2.3045 +10748TIP3 H286868 5.095 7.097 14.163 0.3329 0.6952 -0.4380 +10749TIP3 OH286869 4.136 7.185 9.412 -0.3562 -0.2700 0.5893 +10749TIP3 H186870 4.211 7.193 9.470 -2.4540 1.4923 3.3241 +10749TIP3 H286871 4.120 7.274 9.380 0.5086 -1.1322 -2.5694 +10750TIP3 OH286872 6.224 2.510 11.884 -0.0053 -0.4770 -0.1994 +10750TIP3 H186873 6.275 2.496 11.965 0.2216 -1.4211 -0.4992 +10750TIP3 H286874 6.282 2.563 11.829 -0.7363 1.5028 0.8014 +10751TIP3 OH286875 5.272 7.525 8.289 -0.2426 -0.0621 0.0617 +10751TIP3 H186876 5.357 7.559 8.317 -0.5749 -0.6808 2.0071 +10751TIP3 H286877 5.245 7.582 8.218 2.3054 -0.5484 -1.4352 +10752TIP3 OH286878 6.537 2.303 13.082 -0.5118 0.0438 0.1491 +10752TIP3 H186879 6.576 2.270 13.000 2.0888 1.8921 0.5036 +10752TIP3 H286880 6.589 2.261 13.151 1.9900 3.4787 0.6250 +10753TIP3 OH286881 3.008 4.144 10.920 -0.1435 0.5205 -0.1712 +10753TIP3 H186882 2.955 4.221 10.941 -1.8132 -0.5013 -0.4327 +10753TIP3 H286883 2.959 4.099 10.851 0.5710 -0.9865 0.2558 +10754TIP3 OH286884 6.706 11.202 8.689 0.0464 0.3642 0.5256 +10754TIP3 H186885 6.685 11.124 8.740 1.2222 -0.9846 -0.9666 +10754TIP3 H286886 6.800 11.215 8.702 0.0862 0.8314 -0.1788 +10755TIP3 OH286887 10.582 6.250 13.705 -0.1325 -0.2780 -0.0311 +10755TIP3 H186888 10.613 6.199 13.780 -2.0348 -0.5573 0.6046 +10755TIP3 H286889 10.618 6.338 13.720 -1.4496 -0.0133 1.8840 +10756TIP3 OH286890 10.510 2.350 9.707 0.6234 -0.1721 0.0288 +10756TIP3 H186891 10.476 2.354 9.796 0.7088 -1.0326 0.1063 +10756TIP3 H286892 10.438 2.384 9.653 0.0301 -0.9636 0.2960 +10757TIP3 OH286893 8.257 0.589 14.990 -0.3597 -0.7072 -0.2141 +10757TIP3 H186894 8.255 0.528 14.916 -0.2966 -0.0464 -0.7713 +10757TIP3 H286895 8.215 0.668 14.957 -0.2625 -0.3757 0.4363 +10758TIP3 OH286896 9.624 6.195 12.805 0.1538 -0.9157 0.1217 +10758TIP3 H186897 9.656 6.181 12.894 -0.3744 1.0492 0.6782 +10758TIP3 H286898 9.532 6.220 12.816 -0.4792 -2.5566 -1.1502 +10759TIP3 OH286899 8.423 5.220 8.475 0.8194 0.5012 0.4546 +10759TIP3 H186900 8.354 5.286 8.479 1.2904 1.0081 0.3347 +10759TIP3 H286901 8.481 5.250 8.405 0.2828 -0.7933 -0.5944 +10760TIP3 OH286902 6.382 6.435 9.823 -0.3589 -0.0028 0.0617 +10760TIP3 H186903 6.448 6.466 9.885 0.8225 -0.4315 -0.9668 +10760TIP3 H286904 6.430 6.414 9.744 -1.6650 -0.8001 -0.5552 +10761TIP3 OH286905 7.823 10.208 8.430 0.2396 0.1071 -0.0201 +10761TIP3 H186906 7.843 10.212 8.523 1.0230 -1.0123 -0.1167 +10761TIP3 H286907 7.731 10.182 8.425 0.2503 -0.0163 0.4316 +10762TIP3 OH286908 0.561 4.464 15.053 -0.1821 0.1807 -0.0019 +10762TIP3 H186909 0.655 4.480 15.046 0.0898 -0.7408 1.2628 +10762TIP3 H286910 0.530 4.530 15.115 -1.1634 3.1197 -3.2656 +10763TIP3 OH286911 6.964 8.410 8.341 -0.2086 0.1028 -0.1769 +10763TIP3 H186912 6.968 8.504 8.357 0.8365 -0.1595 1.3869 +10763TIP3 H286913 7.052 8.386 8.311 -0.2519 -0.4654 0.1198 +10764TIP3 OH286914 1.168 4.282 10.134 -0.1436 -0.5978 0.4354 +10764TIP3 H186915 1.218 4.231 10.198 1.2869 -0.4873 -0.5621 +10764TIP3 H286916 1.082 4.239 10.131 0.1344 -1.2732 1.6014 +10765TIP3 OH286917 2.371 9.933 12.397 -0.4551 0.7165 -0.6451 +10765TIP3 H186918 2.385 9.854 12.449 0.6302 0.3848 -1.4094 +10765TIP3 H286919 2.324 9.903 12.320 1.0680 0.5490 -1.5574 +10766TIP3 OH286920 4.673 0.047 7.235 -0.6071 -0.4428 0.2794 +10766TIP3 H186921 4.589 0.060 7.192 0.2846 0.8344 -1.1804 +10766TIP3 H286922 4.735 0.101 7.186 0.7276 0.1894 2.4715 +10767TIP3 OH286923 9.727 4.499 8.360 -0.0772 0.0212 -0.4083 +10767TIP3 H186924 9.720 4.407 8.335 -1.3303 -0.0078 -0.0538 +10767TIP3 H286925 9.636 4.530 8.359 0.1758 0.8589 0.8979 +10768TIP3 OH286926 10.750 7.608 11.069 -0.1894 -0.2149 -0.2285 +10768TIP3 H186927 10.707 7.624 10.985 1.0904 -2.1190 -1.3268 +10768TIP3 H286928 10.789 7.522 11.059 0.0223 -0.4812 2.3538 +10769TIP3 OH286929 8.892 5.494 9.063 -0.3959 -0.2566 -0.1598 +10769TIP3 H186930 8.872 5.404 9.039 -1.4682 -0.9709 2.9767 +10769TIP3 H286931 8.851 5.547 8.994 -1.8825 -2.1010 -0.7584 +10770TIP3 OH286932 6.525 4.571 12.504 0.6817 0.1761 0.1921 +10770TIP3 H186933 6.450 4.526 12.465 2.0857 -1.8553 -0.3201 +10770TIP3 H286934 6.502 4.579 12.597 -1.4178 2.3899 -0.3977 +10771TIP3 OH286935 8.013 2.644 14.205 -0.2828 -0.0944 -0.0952 +10771TIP3 H186936 7.943 2.589 14.171 -0.4041 -1.0986 1.6543 +10771TIP3 H286937 8.092 2.590 14.198 -0.4178 -0.5807 1.7197 +10772TIP3 OH286938 5.656 10.357 11.757 0.6041 0.3682 -0.3895 +10772TIP3 H186939 5.579 10.403 11.724 1.3965 0.3692 -2.3731 +10772TIP3 H286940 5.690 10.414 11.826 -1.5185 0.0229 1.0193 +10773TIP3 OH286941 9.052 9.139 8.803 0.3161 -0.6087 -0.5503 +10773TIP3 H186942 9.074 9.116 8.712 0.6037 -0.1402 -0.6043 +10773TIP3 H286943 9.097 9.223 8.818 -1.2747 0.2840 -0.5935 +10774TIP3 OH286944 9.557 2.175 13.540 0.5951 -0.9528 0.2832 +10774TIP3 H186945 9.610 2.171 13.461 -1.2370 0.3017 -1.0770 +10774TIP3 H286946 9.589 2.102 13.594 2.3191 -1.4376 -1.3080 +10775TIP3 OH286947 1.288 10.030 12.612 -0.0811 0.2399 -0.5602 +10775TIP3 H186948 1.241 9.947 12.611 2.6207 -1.4074 -2.8252 +10775TIP3 H286949 1.268 10.071 12.528 1.5039 0.0590 -1.0607 +10776TIP3 OH286950 4.793 10.191 12.962 -0.0924 0.4100 0.4492 +10776TIP3 H186951 4.805 10.212 13.054 -1.3514 0.0583 0.7225 +10776TIP3 H286952 4.880 10.197 12.923 0.5337 0.0616 1.7637 +10777TIP3 OH286953 1.000 2.306 8.187 0.2285 0.2340 0.1020 +10777TIP3 H186954 0.991 2.211 8.201 1.3154 0.2684 1.2699 +10777TIP3 H286955 0.923 2.330 8.136 0.2327 -1.3757 -0.7204 +10778TIP3 OH286956 5.206 7.752 11.619 -0.0909 0.3486 -0.0159 +10778TIP3 H186957 5.213 7.694 11.544 1.1247 0.6710 -0.1717 +10778TIP3 H286958 5.252 7.832 11.592 -0.1527 0.6913 0.8529 +10779TIP3 OH286959 10.909 3.633 11.621 0.2900 0.3495 -0.3339 +10779TIP3 H186960 10.896 3.639 11.526 -0.5946 0.1100 -0.2340 +10779TIP3 H286961 10.924 3.540 11.637 -2.7265 -0.1324 0.1189 +10780TIP3 OH286962 3.339 9.787 13.274 -0.2569 -0.1896 -0.9460 +10780TIP3 H186963 3.285 9.833 13.210 -0.4015 1.5657 0.3786 +10780TIP3 H286964 3.402 9.852 13.304 0.4598 -1.2639 -0.0417 +10781TIP3 OH286965 7.180 4.364 10.161 -0.2629 -0.6533 -0.4245 +10781TIP3 H186966 7.187 4.350 10.066 -0.4240 -0.3697 -0.4821 +10781TIP3 H286967 7.259 4.324 10.197 0.3573 0.1917 -0.7932 +10782TIP3 OH286968 9.270 1.071 8.364 -0.1369 0.2180 0.3695 +10782TIP3 H186969 9.251 1.165 8.360 1.0164 0.5444 1.7603 +10782TIP3 H286970 9.186 1.031 8.386 -0.1015 1.2565 2.7857 +10783TIP3 OH286971 3.414 1.349 12.406 0.1921 -0.1236 0.2021 +10783TIP3 H186972 3.498 1.376 12.443 0.2342 -0.3245 0.2549 +10783TIP3 H286973 3.354 1.420 12.429 -0.1700 -0.9649 2.1012 +10784TIP3 OH286974 4.592 2.134 9.919 0.0930 0.3952 0.1345 +10784TIP3 H186975 4.572 2.175 10.003 -0.1940 0.5816 -0.0205 +10784TIP3 H286976 4.592 2.040 9.936 -0.7088 0.3988 0.1911 +10785TIP3 OH286977 5.590 2.634 12.280 -0.2880 -0.6262 0.5013 +10785TIP3 H186978 5.576 2.622 12.374 -1.6822 0.9796 0.5343 +10785TIP3 H286979 5.567 2.725 12.263 2.0548 -0.2308 -1.0604 +10786TIP3 OH286980 5.329 2.722 12.776 0.5504 -0.0707 -0.4103 +10786TIP3 H186981 5.360 2.639 12.813 -0.1885 0.3074 1.1544 +10786TIP3 H286982 5.237 2.727 12.801 0.5396 1.1404 -0.6095 +10787TIP3 OH286983 3.222 2.455 12.536 0.0847 -0.0699 -0.4591 +10787TIP3 H186984 3.285 2.427 12.602 -0.8739 0.3555 0.6913 +10787TIP3 H286985 3.137 2.450 12.581 -0.2911 3.6306 -0.4100 +10788TIP3 OH286986 5.030 4.128 9.896 -0.6215 -0.3198 0.3214 +10788TIP3 H186987 5.030 4.059 9.829 -0.1398 -2.0967 2.0491 +10788TIP3 H286988 4.944 4.120 9.938 -0.8835 0.7157 -0.0077 +10789TIP3 OH286989 5.920 5.062 8.922 0.4974 -0.3921 0.2959 +10789TIP3 H186990 5.963 4.978 8.938 -0.9659 -1.4448 -1.0101 +10789TIP3 H286991 5.887 5.055 8.832 -0.9607 0.9869 0.6901 +10790TIP3 OH286992 4.140 1.256 12.503 -0.3260 0.6758 -0.0434 +10790TIP3 H186993 4.127 1.169 12.465 0.5680 -0.0761 1.3060 +10790TIP3 H286994 4.069 1.309 12.466 -1.6411 -0.9378 0.0596 +10791TIP3 OH286995 9.870 5.618 12.723 0.5745 0.4573 0.2365 +10791TIP3 H186996 9.936 5.561 12.684 -0.2809 -2.4678 2.7185 +10791TIP3 H286997 9.921 5.683 12.771 1.6493 -0.3994 0.3117 +10792TIP3 OH286998 3.360 0.217 11.298 0.4596 -0.2456 0.2251 +10792TIP3 H186999 3.375 0.311 11.287 -0.4519 -0.1475 -0.2940 +10792TIP3 H287000 3.284 0.212 11.356 2.2208 -0.7189 2.6338 +10793TIP3 OH287001 8.825 -0.010 13.385 -0.2395 -0.4199 0.0046 +10793TIP3 H187002 8.892 0.051 13.417 -0.8779 0.4532 -0.2657 +10793TIP3 H287003 8.748 0.045 13.371 -0.9107 -1.3440 -0.0216 +10794TIP3 OH287004 1.313 0.639 13.057 0.0742 0.1305 -0.2766 +10794TIP3 H187005 1.219 0.625 13.069 0.0598 -0.5148 -1.0434 +10794TIP3 H287006 1.318 0.699 12.982 0.2650 0.7515 0.2214 +10795TIP3 OH287007 5.191 9.898 8.026 -0.0981 0.0638 0.1290 +10795TIP3 H187008 5.208 9.804 8.022 -0.3255 0.0000 0.5793 +10795TIP3 H287009 5.133 9.915 7.952 0.0063 -0.1369 0.0004 +10796TIP3 OH287010 2.360 1.816 7.761 0.2361 0.1826 -0.4802 +10796TIP3 H187011 2.287 1.769 7.722 -0.5021 1.1194 -0.2730 +10796TIP3 H287012 2.429 1.811 7.696 -0.8915 1.5024 -1.8471 +10797TIP3 OH287013 0.526 4.508 10.761 -0.2266 -0.3885 -0.1757 +10797TIP3 H187014 0.545 4.565 10.836 -0.3096 -0.4635 -0.0960 +10797TIP3 H287015 0.435 4.530 10.738 0.6349 1.6617 -2.0351 +10798TIP3 OH287016 7.265 10.360 14.260 0.0850 0.1355 -0.1180 +10798TIP3 H187017 7.230 10.381 14.346 -0.5508 0.2983 -0.4093 +10798TIP3 H287018 7.193 10.377 14.200 -0.0182 -1.5613 -0.5207 +10799TIP3 OH287019 3.472 6.567 9.560 0.4037 -0.3940 -0.5106 +10799TIP3 H187020 3.549 6.525 9.522 -0.4859 -1.4013 -1.2512 +10799TIP3 H287021 3.433 6.500 9.616 0.6959 0.4946 0.7997 +10800TIP3 OH287022 3.342 6.127 14.018 0.3597 0.3918 -0.1742 +10800TIP3 H187023 3.423 6.133 14.068 1.4467 -0.4896 -1.7062 +10800TIP3 H287024 3.273 6.123 14.084 1.7499 -1.3986 1.2856 +10801TIP3 OH287025 10.249 4.347 13.237 -0.4948 0.4365 0.0123 +10801TIP3 H187026 10.242 4.424 13.294 -0.6308 0.1315 0.4182 +10801TIP3 H287027 10.161 4.308 13.240 -0.8889 1.1630 -1.4874 +10802TIP3 OH287028 7.806 10.294 12.255 -0.4143 -1.1996 -0.1588 +10802TIP3 H187029 7.863 10.294 12.178 0.2697 -1.1544 0.3481 +10802TIP3 H287030 7.789 10.201 12.272 0.0967 -1.2417 0.1245 +10803TIP3 OH287031 1.545 10.826 13.755 0.3891 0.0496 -0.2010 +10803TIP3 H187032 1.613 10.785 13.809 1.8047 0.1796 -1.7877 +10803TIP3 H287033 1.581 10.911 13.731 -0.6350 0.4143 -0.5107 +10804TIP3 OH287034 10.747 9.826 9.362 -0.0389 -0.2737 -0.5332 +10804TIP3 H187035 10.774 9.747 9.408 0.2628 0.3237 0.3430 +10804TIP3 H287036 10.680 9.866 9.418 -0.4308 -0.0788 -1.1276 +10805TIP3 OH287037 11.452 2.211 11.965 0.3443 -0.3781 0.1322 +10805TIP3 H187038 11.371 2.161 11.959 -1.1088 1.3486 3.1081 +10805TIP3 H287039 11.430 2.297 11.930 1.1440 -0.1284 0.2176 +10806TIP3 OH287040 8.869 5.014 10.962 0.0150 -0.2773 -0.4561 +10806TIP3 H187041 8.951 4.967 10.949 -0.2153 -0.6887 -0.4350 +10806TIP3 H287042 8.812 4.952 11.006 -0.1968 0.1224 -0.1579 +10807TIP3 OH287043 1.130 9.796 12.588 -0.6686 0.1496 -0.3310 +10807TIP3 H187044 1.144 9.706 12.615 -0.8184 -0.4196 -2.0378 +10807TIP3 H287045 1.073 9.833 12.656 -0.6394 -1.0432 0.3639 +10808TIP3 OH287046 2.686 2.623 14.252 -0.3293 -0.2550 0.3558 +10808TIP3 H187047 2.604 2.670 14.265 -0.3228 -0.3689 0.8354 +10808TIP3 H287048 2.667 2.534 14.281 0.4368 0.1228 2.0934 +10809TIP3 OH287049 4.108 5.370 9.875 0.5229 -0.3503 -0.1687 +10809TIP3 H187050 4.063 5.451 9.900 -0.3929 -0.7291 -0.5459 +10809TIP3 H287051 4.083 5.356 9.784 1.7368 -0.3618 -0.5091 +10810TIP3 OH287052 10.282 0.044 8.891 0.5499 -0.1926 0.1290 +10810TIP3 H187053 10.287 -0.051 8.907 2.2902 -0.4090 -1.4122 +10810TIP3 H287054 10.197 0.069 8.927 0.7026 -2.0357 2.0331 +10811TIP3 OH287055 10.282 4.887 12.074 -0.2250 0.3802 -0.0219 +10811TIP3 H187056 10.237 4.904 11.991 -0.2575 -1.5949 -0.4586 +10811TIP3 H287057 10.366 4.849 12.049 0.6627 1.6941 0.8440 +10812TIP3 OH287058 7.040 2.100 7.753 0.1551 0.6055 -0.0077 +10812TIP3 H187059 7.090 2.022 7.779 -0.7058 0.3604 1.0093 +10812TIP3 H287060 7.083 2.132 7.674 1.8995 0.4036 0.8288 +10813TIP3 OH287061 7.971 4.657 10.935 -0.1024 -0.0709 -0.7119 +10813TIP3 H187062 7.996 4.745 10.964 0.3342 0.0848 -1.5351 +10813TIP3 H287063 7.884 4.668 10.898 -0.6090 -0.2459 0.3797 +10814TIP3 OH287064 1.229 9.435 8.068 0.5811 -0.2368 0.1171 +10814TIP3 H187065 1.264 9.432 8.157 -0.0632 -0.0775 0.3833 +10814TIP3 H287066 1.219 9.529 8.050 0.0360 -0.2850 0.1542 +10815TIP3 OH287067 10.005 5.674 11.683 0.3504 0.4415 -0.3645 +10815TIP3 H187068 9.915 5.708 11.685 -0.1605 -0.8234 1.8721 +10815TIP3 H287069 10.057 5.743 11.723 0.2169 0.7665 -0.7417 +10816TIP3 OH287070 3.576 5.843 9.034 0.1634 0.1290 -0.3387 +10816TIP3 H187071 3.492 5.844 8.988 0.7241 1.8997 -1.4326 +10816TIP3 H287072 3.554 5.870 9.123 -0.1254 4.2184 -1.4499 +10817TIP3 OH287073 6.271 1.181 8.457 0.1618 -0.0117 0.0907 +10817TIP3 H187074 6.232 1.164 8.372 0.7218 -0.0355 -0.1676 +10817TIP3 H287075 6.247 1.105 8.510 2.8839 -1.8884 -1.1433 +10818TIP3 OH287076 6.258 9.088 7.919 0.6544 -0.0428 0.7128 +10818TIP3 H187077 6.331 9.114 7.975 0.9145 -0.8664 0.7719 +10818TIP3 H287078 6.255 9.155 7.851 -0.8867 2.0839 2.7251 +10819TIP3 OH287079 7.063 0.813 13.678 -0.0095 0.5342 0.2540 +10819TIP3 H187080 7.022 0.728 13.686 -0.3855 0.7710 1.0120 +10819TIP3 H287081 7.157 0.795 13.683 -0.1023 0.2113 1.0490 +10820TIP3 OH287082 10.126 5.698 13.089 -0.2293 -0.1258 -0.0667 +10820TIP3 H187083 10.112 5.690 13.183 0.9179 0.0589 0.1330 +10820TIP3 H287084 10.143 5.608 13.059 2.2536 0.1168 0.4136 +10821TIP3 OH287085 4.733 0.706 9.027 0.6792 -0.2594 0.0787 +10821TIP3 H187086 4.673 0.778 9.048 0.5046 -0.6918 1.1087 +10821TIP3 H287087 4.715 0.639 9.093 1.2059 -1.0410 -0.5505 +10822TIP3 OH287088 11.207 5.377 12.726 0.0464 0.3984 0.0846 +10822TIP3 H187089 11.290 5.329 12.724 0.0281 0.4045 -0.8707 +10822TIP3 H287090 11.231 5.469 12.716 -0.0332 0.4674 0.4812 +10823TIP3 OH287091 11.293 11.411 9.837 0.0452 0.6059 0.3555 +10823TIP3 H187092 11.293 11.370 9.750 -2.3569 -3.7374 2.1313 +10823TIP3 H287093 11.204 11.445 9.847 -0.3967 -0.8820 1.8207 +10824TIP3 OH287094 6.487 11.558 15.404 0.5590 -0.2441 -0.3615 +10824TIP3 H187095 6.393 11.540 15.407 0.2943 0.8851 -1.0537 +10824TIP3 H287096 6.528 11.474 15.386 -0.4970 -0.4175 -2.2020 +10825TIP3 OH287097 0.425 0.418 8.521 -0.2007 -0.1388 0.4249 +10825TIP3 H187098 0.373 0.472 8.462 -1.0519 -0.0020 1.2790 +10825TIP3 H287099 0.514 0.423 8.486 -0.5542 0.5558 -0.3959 +10826TIP3 OH287100 8.631 0.713 14.276 0.3778 -0.7114 0.2040 +10826TIP3 H187101 8.618 0.776 14.348 -2.7585 -1.6048 0.5805 +10826TIP3 H287102 8.651 0.768 14.200 2.0482 0.3773 1.3437 +10827TIP3 OH287103 6.561 10.089 10.044 0.5503 0.5283 -0.7124 +10827TIP3 H187104 6.624 10.083 9.972 -0.1003 -1.4068 -1.1786 +10827TIP3 H287105 6.616 10.092 10.123 1.2475 1.1021 -1.2094 +10828TIP3 OH287106 7.413 0.429 9.497 -0.1157 -0.4433 0.0357 +10828TIP3 H187107 7.417 0.364 9.427 -1.0496 0.2638 -0.7055 +10828TIP3 H287108 7.375 0.507 9.455 2.6253 1.2187 0.4391 +10829TIP3 OH287109 5.304 1.096 9.072 -0.1701 -0.4310 0.5249 +10829TIP3 H187110 5.386 1.083 9.024 -1.3511 1.1966 -2.1818 +10829TIP3 H287111 5.332 1.106 9.163 2.5108 -1.1136 -0.1190 +10830TIP3 OH287112 6.567 7.362 10.904 -0.4114 -0.0233 -0.0813 +10830TIP3 H187113 6.532 7.430 10.962 1.7241 0.1091 1.1457 +10830TIP3 H287114 6.561 7.282 10.956 -0.3010 -0.2604 -0.4332 +10831TIP3 OH287115 9.865 9.917 9.548 0.0300 0.0278 0.0537 +10831TIP3 H187116 9.874 9.866 9.468 -1.2729 -1.8982 1.0608 +10831TIP3 H287117 9.918 9.870 9.612 0.7174 1.3135 0.4611 +10832TIP3 OH287118 3.821 1.596 11.167 0.0245 -0.9739 -0.1614 +10832TIP3 H187119 3.863 1.675 11.201 -3.8969 0.1346 2.8996 +10832TIP3 H287120 3.812 1.539 11.243 0.3488 -3.2925 -1.7627 +10833TIP3 OH287121 10.553 10.234 11.635 -0.5729 -0.2073 -0.4252 +10833TIP3 H187122 10.621 10.288 11.594 -0.2906 0.5165 0.9608 +10833TIP3 H287123 10.474 10.252 11.583 -0.1621 0.4623 -0.8347 +10834TIP3 OH287124 5.898 5.116 9.373 0.4449 0.4773 0.7287 +10834TIP3 H187125 5.851 5.164 9.305 -3.0027 -2.3125 0.8588 +10834TIP3 H287126 5.968 5.070 9.326 -1.0637 -0.3746 -0.7717 +10835TIP3 OH287127 2.619 10.204 7.537 0.4500 0.2510 -0.0203 +10835TIP3 H187128 2.600 10.276 7.476 -1.6551 0.5764 0.9425 +10835TIP3 H287129 2.534 10.172 7.565 1.3491 -1.1243 1.3489 +10836TIP3 OH287130 1.120 9.063 10.632 0.4150 -0.2069 0.2171 +10836TIP3 H187131 1.179 9.087 10.560 -0.1537 2.2682 0.4878 +10836TIP3 H287132 1.042 9.116 10.617 -0.7753 -1.6302 1.2221 +10837TIP3 OH287133 6.557 1.150 13.899 0.0474 0.0623 -0.3159 +10837TIP3 H187134 6.634 1.193 13.937 0.9636 0.6580 -2.6309 +10837TIP3 H287135 6.558 1.177 13.807 -0.0799 -3.8383 -1.6414 +10838TIP3 OH287136 3.280 4.906 10.127 0.0590 0.3982 0.0585 +10838TIP3 H187137 3.282 4.955 10.045 0.3112 -0.2284 -0.3119 +10838TIP3 H287138 3.217 4.835 10.111 0.4839 -0.0196 0.2400 +10839TIP3 OH287139 9.291 10.440 14.190 0.0575 1.1148 0.0673 +10839TIP3 H187140 9.274 10.438 14.095 -1.9122 1.0992 0.3817 +10839TIP3 H287141 9.311 10.532 14.209 1.4333 0.9611 -0.4748 +10840TIP3 OH287142 10.126 9.682 10.468 -0.3354 -0.6503 -0.3536 +10840TIP3 H187143 10.064 9.678 10.396 0.9535 -0.3159 -1.5277 +10840TIP3 H287144 10.072 9.701 10.545 -1.5809 0.4902 -1.4537 +10841TIP3 OH287145 2.566 3.664 8.638 0.1350 0.2454 -0.1398 +10841TIP3 H187146 2.548 3.570 8.638 -2.2061 0.6220 -1.3194 +10841TIP3 H287147 2.484 3.704 8.612 1.2996 2.5991 -0.4536 +10842TIP3 OH287148 10.225 11.115 9.532 0.3531 -0.2669 0.4770 +10842TIP3 H187149 10.257 11.140 9.445 -1.3665 1.4864 0.2653 +10842TIP3 H287150 10.231 11.196 9.584 -2.7860 0.0200 0.6148 +10843TIP3 OH287151 10.046 9.830 12.698 0.0649 -0.2884 -0.1206 +10843TIP3 H187152 9.968 9.776 12.685 0.3000 -0.7799 0.5024 +10843TIP3 H287153 10.057 9.875 12.614 -1.9502 1.2035 0.3229 +10844TIP3 OH287154 0.162 9.571 13.970 -0.0337 0.0458 -0.3175 +10844TIP3 H187155 0.107 9.493 13.972 1.0914 -0.7688 0.7628 +10844TIP3 H287156 0.236 9.548 13.913 -0.3007 0.7720 -0.9765 +10845TIP3 OH287157 7.686 3.761 8.632 0.8008 0.5408 1.0882 +10845TIP3 H187158 7.683 3.808 8.548 -0.9621 -0.9648 0.2248 +10845TIP3 H287159 7.765 3.707 8.626 -1.1803 -2.4716 -1.4277 +10846TIP3 OH287160 6.497 9.427 13.779 0.4662 -0.8530 0.4515 +10846TIP3 H187161 6.523 9.476 13.701 0.2937 0.1356 0.9953 +10846TIP3 H287162 6.441 9.357 13.746 0.9105 -0.8329 -0.3714 +10847TIP3 OH287163 1.485 4.308 7.853 -0.8444 0.2203 0.0366 +10847TIP3 H187164 1.506 4.301 7.759 -1.1120 -0.5136 0.0222 +10847TIP3 H287165 1.564 4.344 7.892 0.2920 -1.9398 -0.0987 +10848TIP3 OH287166 6.400 5.659 15.756 -0.9307 -0.6693 0.4082 +10848TIP3 H187167 6.324 5.657 15.814 -1.2376 0.1062 0.0519 +10848TIP3 H287168 6.410 5.751 15.733 -0.5832 -0.9079 -0.4562 +10849TIP3 OH287169 9.338 9.588 8.215 0.2151 -0.5915 -0.8104 +10849TIP3 H187170 9.375 9.608 8.301 -1.5303 -2.5401 0.4860 +10849TIP3 H287171 9.351 9.668 8.165 1.3309 0.6076 1.2294 +10850TIP3 OH287172 5.057 3.046 13.766 -0.4835 -0.2714 0.1716 +10850TIP3 H187173 5.039 2.961 13.806 1.3770 -0.5980 0.4139 +10850TIP3 H287174 5.054 3.108 13.838 2.3367 -0.7875 0.8811 +10851TIP3 OH287175 7.709 2.097 11.152 0.5691 -0.2482 -0.3246 +10851TIP3 H187176 7.616 2.097 11.173 0.4930 0.8365 -0.5921 +10851TIP3 H287177 7.738 2.187 11.171 1.9191 -0.9643 1.2757 +10852TIP3 OH287178 0.876 7.891 10.001 0.2452 -0.1364 -0.6151 +10852TIP3 H187179 0.941 7.936 10.054 -1.1128 3.6674 -1.8826 +10852TIP3 H287180 0.799 7.885 10.057 -1.3854 4.4074 -1.9703 +10853TIP3 OH287181 10.919 2.404 8.724 -0.1134 0.0679 -0.0109 +10853TIP3 H187182 10.832 2.426 8.689 -1.4507 -0.5996 2.5907 +10853TIP3 H287183 10.927 2.310 8.710 1.4744 0.4907 -2.6485 +10854TIP3 OH287184 5.666 3.386 10.650 0.2875 -0.4423 -0.4370 +10854TIP3 H187185 5.688 3.388 10.743 3.3022 -1.3898 -1.0027 +10854TIP3 H287186 5.623 3.302 10.637 0.2091 -0.4812 0.0417 +10855TIP3 OH287187 6.373 1.114 13.389 -0.1200 -0.0828 -0.0631 +10855TIP3 H187188 6.454 1.099 13.436 0.6367 0.5665 -1.1156 +10855TIP3 H287189 6.381 1.064 13.308 -0.5938 0.2928 -0.3555 +10856TIP3 OH287190 1.482 3.142 12.468 0.4451 0.1682 -0.0966 +10856TIP3 H187191 1.562 3.156 12.419 1.4066 -2.1781 0.6658 +10856TIP3 H287192 1.424 3.094 12.408 0.6350 -0.4281 0.1859 +10857TIP3 OH287193 4.650 6.364 11.361 0.1444 0.2081 0.0748 +10857TIP3 H187194 4.687 6.437 11.411 0.3453 -1.3931 2.4440 +10857TIP3 H287195 4.724 6.304 11.349 -0.4190 -0.4524 -0.1357 +10858TIP3 OH287196 3.897 8.143 12.709 -0.2259 -0.2914 -0.0845 +10858TIP3 H187197 3.946 8.064 12.684 1.0976 0.7037 -0.7487 +10858TIP3 H287198 3.806 8.116 12.704 0.1770 -1.6783 -0.7047 +10859TIP3 OH287199 9.134 1.829 11.586 -0.1882 0.5495 -0.4386 +10859TIP3 H187200 9.095 1.882 11.517 -0.2384 1.1057 0.0065 +10859TIP3 H287201 9.159 1.892 11.654 1.4711 0.2246 -0.6879 +10860TIP3 OH287202 0.607 3.737 9.402 0.2056 -0.3202 0.0591 +10860TIP3 H187203 0.614 3.643 9.419 0.2443 -0.0105 1.9888 +10860TIP3 H287204 0.682 3.758 9.346 -0.3430 -1.5769 -1.1991 +10861TIP3 OH287205 1.211 4.005 9.055 0.4397 -0.1539 0.0481 +10861TIP3 H187206 1.232 3.983 9.146 2.2407 0.5988 -0.1555 +10861TIP3 H287207 1.235 4.097 9.046 -0.3331 -0.0404 -1.0294 +10862TIP3 OH287208 8.684 10.466 13.304 -0.0638 -0.0512 -0.2820 +10862TIP3 H187209 8.691 10.515 13.387 -1.4487 -1.3561 0.6515 +10862TIP3 H287210 8.768 10.420 13.297 0.3527 0.6424 0.0161 +10863TIP3 OH287211 7.723 8.307 9.370 0.1060 0.1773 0.2429 +10863TIP3 H187212 7.797 8.266 9.325 1.6034 0.1526 2.5726 +10863TIP3 H287213 7.743 8.400 9.369 0.9954 0.0645 2.0983 +10864TIP3 OH287214 9.243 5.808 10.310 -0.2562 -0.0353 -0.3968 +10864TIP3 H187215 9.248 5.822 10.215 -0.2548 -1.7169 -0.6862 +10864TIP3 H287216 9.173 5.865 10.340 0.4689 1.3379 -1.2279 +10865TIP3 OH287217 2.007 3.737 14.253 -0.0686 -0.9930 -0.3821 +10865TIP3 H187218 1.979 3.791 14.179 -0.7020 -1.1802 -0.2876 +10865TIP3 H287219 1.988 3.789 14.330 -0.4594 -1.2491 -0.3015 +10866TIP3 OH287220 6.514 2.946 9.493 -0.0629 0.5296 -0.0646 +10866TIP3 H187221 6.561 3.027 9.510 0.8233 -0.0309 0.1810 +10866TIP3 H287222 6.483 2.917 9.579 -0.3554 0.5810 -0.1492 +10867TIP3 OH287223 5.839 4.978 14.210 0.3635 0.0178 -0.2720 +10867TIP3 H187224 5.832 5.040 14.136 -0.9361 -1.9441 -1.8966 +10867TIP3 H287225 5.760 4.994 14.262 0.3698 0.1602 -0.3036 +10868TIP3 OH287226 11.424 10.253 13.769 -0.0047 -0.3844 0.2268 +10868TIP3 H187227 11.488 10.251 13.840 0.8266 -0.3150 -0.4974 +10868TIP3 H287228 11.477 10.268 13.690 -0.6768 -2.3227 -0.6620 +10869TIP3 OH287229 3.531 1.380 10.227 0.1440 0.3813 0.2788 +10869TIP3 H187230 3.617 1.348 10.254 -0.0431 -0.0706 0.3367 +10869TIP3 H287231 3.548 1.428 10.145 0.4082 0.0539 0.1435 +10870TIP3 OH287232 9.024 5.022 7.526 0.2128 0.1949 -1.0466 +10870TIP3 H187233 9.088 5.079 7.485 2.2650 -1.3986 -0.2086 +10870TIP3 H287234 8.960 5.082 7.564 1.3266 1.8586 -1.6839 +10871TIP3 OH287235 5.970 5.377 14.095 -0.1768 -0.9166 0.0682 +10871TIP3 H187236 5.985 5.403 14.004 -0.8111 3.8118 1.0984 +10871TIP3 H287237 6.051 5.398 14.140 -0.2841 -2.1170 0.8899 +10872TIP3 OH287238 6.218 7.762 8.425 -0.2334 0.4851 -0.1295 +10872TIP3 H187239 6.266 7.799 8.351 -1.0185 -0.2051 -1.0119 +10872TIP3 H287240 6.126 7.767 8.399 -0.3721 -2.5859 -0.6002 +10873TIP3 OH287241 9.461 9.769 10.066 -0.6275 -0.1668 0.4041 +10873TIP3 H187242 9.448 9.808 9.979 -0.3506 -0.3636 0.2747 +10873TIP3 H287243 9.384 9.797 10.116 -1.5268 -1.2280 -0.3237 +10874TIP3 OH287244 0.209 10.386 12.375 -0.0413 0.2696 0.1547 +10874TIP3 H187245 0.131 10.340 12.406 -1.6741 3.6437 1.5005 +10874TIP3 H287246 0.186 10.479 12.379 3.9921 1.4594 0.4607 +10875TIP3 OH287247 9.565 9.986 9.847 0.1793 0.2057 0.7035 +10875TIP3 H187248 9.490 10.026 9.802 -0.0234 0.0993 0.9472 +10875TIP3 H287249 9.604 9.929 9.781 1.4994 2.0644 -0.2215 +10876TIP3 OH287250 10.668 0.618 14.618 0.1799 0.1235 -0.0852 +10876TIP3 H187251 10.618 0.542 14.586 0.2496 -1.1156 2.5329 +10876TIP3 H287252 10.618 0.693 14.586 -1.8778 -1.0537 0.1596 +10877TIP3 OH287253 9.417 9.206 10.792 0.1582 0.0610 -0.2802 +10877TIP3 H187254 9.384 9.118 10.770 0.4374 -0.3171 0.7451 +10877TIP3 H287255 9.463 9.235 10.713 -0.9979 -0.1937 -1.0666 +10878TIP3 OH287256 4.491 11.112 10.980 0.4027 0.6807 -0.2262 +10878TIP3 H187257 4.407 11.155 10.994 0.7949 1.9307 -1.4389 +10878TIP3 H287258 4.469 11.020 10.967 -0.8109 1.0235 -0.7399 +10879TIP3 OH287259 6.674 6.143 10.527 0.4935 -0.2907 -0.3073 +10879TIP3 H187260 6.738 6.077 10.553 -0.6918 -1.5705 -0.5284 +10879TIP3 H287261 6.722 6.201 10.468 1.1648 -1.8758 -1.3662 +10880TIP3 OH287262 5.011 9.813 9.480 -0.1031 0.0196 -0.0675 +10880TIP3 H187263 5.033 9.776 9.394 -5.1545 -1.5556 -1.0487 +10880TIP3 H287264 5.003 9.907 9.464 0.0370 -0.1202 -1.0789 +10881TIP3 OH287265 3.801 3.604 11.093 0.0786 -0.4444 -0.5932 +10881TIP3 H187266 3.817 3.642 11.006 1.3177 1.1433 0.2711 +10881TIP3 H287267 3.888 3.588 11.129 -0.4228 -1.6306 0.1569 +10882TIP3 OH287268 0.394 0.116 13.859 0.4365 -0.1143 -0.3743 +10882TIP3 H187269 0.388 0.034 13.909 -0.0836 0.6095 0.7828 +10882TIP3 H287270 0.485 0.143 13.867 0.3620 -0.0177 0.1660 +10883TIP3 OH287271 8.876 4.300 11.431 0.1150 -0.2279 0.6568 +10883TIP3 H187272 8.959 4.269 11.466 1.0805 1.2173 -0.2183 +10883TIP3 H287273 8.894 4.390 11.403 -1.9071 0.3248 0.9589 +10884TIP3 OH287274 10.069 7.978 8.031 0.0904 -0.4791 -0.3834 +10884TIP3 H187275 10.099 8.062 8.064 0.3517 -1.3768 1.8742 +10884TIP3 H287276 9.974 7.981 8.039 0.1900 -1.4099 2.7497 +10885TIP3 OH287277 3.767 7.589 7.985 -0.2056 0.2538 -0.2661 +10885TIP3 H187278 3.747 7.497 7.969 0.7248 0.1448 -0.8848 +10885TIP3 H287279 3.759 7.600 8.079 2.2374 -1.1383 0.1996 +10886TIP3 OH287280 8.957 9.231 11.085 0.6774 -0.2678 -0.5123 +10886TIP3 H187281 9.044 9.268 11.102 0.4444 2.0738 -3.6192 +10886TIP3 H287282 8.904 9.306 11.060 -1.9081 -1.8484 -0.0737 +10887TIP3 OH287283 2.813 10.250 14.770 0.2530 0.1453 -0.1274 +10887TIP3 H187284 2.879 10.291 14.826 -1.5830 0.9566 1.5639 +10887TIP3 H287285 2.819 10.298 14.687 0.5691 1.4675 0.6247 +10888TIP3 OH287286 10.622 5.066 9.293 -0.2690 -0.1036 -1.1221 +10888TIP3 H187287 10.612 5.098 9.203 -3.4811 -2.0014 -1.5946 +10888TIP3 H287288 10.573 4.984 9.295 1.6225 -1.3212 1.8281 +10889TIP3 OH287289 1.824 0.590 12.236 -0.2053 0.1107 0.2984 +10889TIP3 H187290 1.837 0.676 12.276 -0.5309 -0.2282 1.1614 +10889TIP3 H287291 1.843 0.528 12.307 -1.4151 -0.4927 0.1099 +10890TIP3 OH287292 9.770 7.667 10.808 -0.7342 -0.4324 -0.6252 +10890TIP3 H187293 9.752 7.757 10.834 -1.0733 -0.1284 -1.8555 +10890TIP3 H287294 9.866 7.662 10.803 -0.6626 -0.4930 0.6046 +10891TIP3 OH287295 3.549 4.368 8.644 0.5951 -0.7857 -0.2310 +10891TIP3 H187296 3.601 4.289 8.652 0.2397 -0.9146 0.9804 +10891TIP3 H287297 3.465 4.346 8.684 0.9684 0.6069 1.4235 +10892TIP3 OH287298 6.744 5.457 12.431 -0.1348 0.3612 -0.1799 +10892TIP3 H187299 6.767 5.437 12.340 -0.3187 -0.3853 -0.0721 +10892TIP3 H287300 6.829 5.465 12.476 -0.0382 1.0913 -0.4824 +10893TIP3 OH287301 1.553 0.424 9.552 -0.0228 -0.2355 0.3416 +10893TIP3 H187302 1.485 0.465 9.498 -0.3257 -0.4474 0.5614 +10893TIP3 H287303 1.555 0.333 9.525 0.0287 -0.2775 0.4841 +10894TIP3 OH287304 7.088 9.188 9.829 0.1886 0.2341 0.2489 +10894TIP3 H187305 7.153 9.119 9.844 1.1114 1.1723 0.6882 +10894TIP3 H287306 7.009 9.155 9.872 0.4975 -0.7079 0.1363 +10895TIP3 OH287307 10.362 5.337 14.485 -0.3220 -0.1627 -0.2612 +10895TIP3 H187308 10.347 5.258 14.537 -0.5103 0.6205 0.9077 +10895TIP3 H287309 10.432 5.313 14.424 -0.4281 -1.2453 0.0247 +10896TIP3 OH287310 7.009 0.596 10.446 -0.6517 -0.3422 0.0490 +10896TIP3 H187311 6.963 0.536 10.387 -0.9180 -0.8662 0.7726 +10896TIP3 H287312 7.094 0.610 10.404 -1.0147 -0.3267 -0.6967 +10897TIP3 OH287313 4.884 0.246 11.394 0.4351 0.3982 0.0957 +10897TIP3 H187314 4.883 0.309 11.322 -2.6754 -0.1584 -0.5162 +10897TIP3 H287315 4.893 0.161 11.351 1.9867 0.2348 0.6979 +10898TIP3 OH287316 11.076 8.733 9.456 0.4998 -0.0317 -0.1920 +10898TIP3 H187317 11.126 8.751 9.376 0.5463 1.3425 0.1254 +10898TIP3 H287318 10.987 8.761 9.435 0.6266 0.8428 0.4042 +10899TIP3 OH287319 2.200 2.346 9.583 -0.0296 0.2576 -0.4141 +10899TIP3 H187320 2.191 2.252 9.567 1.0612 0.3357 -1.6786 +10899TIP3 H287321 2.261 2.376 9.516 2.1141 1.3219 1.8611 +10900TIP3 OH287322 1.351 5.662 11.315 -0.2022 0.1682 -0.4418 +10900TIP3 H187323 1.282 5.687 11.253 -0.1624 -1.7537 -1.3271 +10900TIP3 H287324 1.425 5.719 11.292 -0.7464 0.6615 -1.0204 +10901TIP3 OH287325 8.335 0.170 14.720 -0.1470 -0.2026 0.9754 +10901TIP3 H187326 8.278 0.131 14.654 0.1279 0.4203 0.3536 +10901TIP3 H287327 8.392 0.098 14.748 0.7009 -0.1717 -0.5224 +10902TIP3 OH287328 8.292 4.263 10.490 -0.0452 0.1058 -0.0718 +10902TIP3 H187329 8.368 4.287 10.436 0.2917 -1.2817 -0.2662 +10902TIP3 H287330 8.253 4.346 10.515 0.4946 0.8254 -1.4741 +10903TIP3 OH287331 3.723 9.370 8.718 -0.3596 -0.3053 -0.3606 +10903TIP3 H187332 3.799 9.406 8.671 -0.4448 -1.4411 -1.4116 +10903TIP3 H287333 3.747 9.376 8.810 -0.0063 1.5889 -0.5242 +10904TIP3 OH287334 5.826 10.604 7.428 -0.1264 -0.2603 0.2221 +10904TIP3 H187335 5.865 10.656 7.498 1.6586 2.3834 -2.4534 +10904TIP3 H287336 5.749 10.564 7.467 0.6493 1.2150 3.5868 +10905TIP3 OH287337 4.206 8.635 10.114 0.3480 -0.1870 -0.2971 +10905TIP3 H187338 4.185 8.588 10.195 2.0111 0.0177 0.3019 +10905TIP3 H287339 4.182 8.575 10.044 -0.1141 -0.8159 0.3829 +10906TIP3 OH287340 0.621 3.518 9.141 -0.0929 0.5199 0.4333 +10906TIP3 H187341 0.561 3.592 9.152 -0.1460 0.4879 0.3574 +10906TIP3 H287342 0.654 3.501 9.229 0.9455 1.5000 0.2548 +10907TIP3 OH287343 4.102 9.572 13.050 -0.3238 -0.5353 0.2412 +10907TIP3 H187344 4.189 9.535 13.067 0.1129 -0.8869 -2.4090 +10907TIP3 H287345 4.053 9.555 13.131 2.0237 -0.3099 1.8243 +10908TIP3 OH287346 3.240 1.334 7.095 0.1346 0.1301 0.5397 +10908TIP3 H187347 3.321 1.289 7.073 -0.2637 0.6615 -2.3690 +10908TIP3 H287348 3.267 1.417 7.132 0.9762 0.5352 -0.9142 +10909TIP3 OH287349 5.313 9.991 9.523 -0.0668 -0.5547 -0.4965 +10909TIP3 H187350 5.274 10.007 9.609 1.6067 -0.4424 0.2824 +10909TIP3 H287351 5.301 9.898 9.507 -0.3872 -0.5743 -0.1440 +10910TIP3 OH287352 5.576 10.399 10.273 0.7539 0.0066 -0.1950 +10910TIP3 H187353 5.602 10.419 10.183 0.2395 -1.5835 -0.7326 +10910TIP3 H287354 5.658 10.374 10.317 0.9961 0.7299 -0.2246 +10911TIP3 OH287355 2.268 4.344 9.700 0.2016 -0.2931 -0.5766 +10911TIP3 H187356 2.184 4.305 9.725 0.7436 -1.7080 -0.8981 +10911TIP3 H287357 2.276 4.421 9.758 -0.4457 -1.2067 0.7896 +10912TIP3 OH287358 6.041 3.965 8.263 -0.4709 -0.2314 0.2641 +10912TIP3 H187359 6.017 3.879 8.298 -1.1213 -0.0549 0.2640 +10912TIP3 H287360 6.136 3.961 8.253 -0.2429 -0.3211 2.0086 +10913TIP3 OH287361 11.099 11.307 14.635 -0.3149 0.5813 0.2244 +10913TIP3 H187362 11.114 11.252 14.559 -2.5453 -0.5800 0.5544 +10913TIP3 H287363 11.041 11.377 14.604 0.3634 1.2654 0.4341 +10914TIP3 OH287364 9.866 5.175 11.537 0.3652 -0.1742 -0.1423 +10914TIP3 H187365 9.792 5.174 11.476 0.5637 0.7233 -0.4035 +10914TIP3 H287366 9.937 5.218 11.489 0.6009 0.3131 0.6301 +10915TIP3 OH287367 8.439 4.195 9.454 -0.3132 -0.1167 0.3377 +10915TIP3 H187368 8.475 4.207 9.366 -1.5414 -1.8721 -0.4612 +10915TIP3 H287369 8.347 4.220 9.446 -0.5801 -0.8582 0.9622 +10916TIP3 OH287370 7.977 9.613 8.776 -0.1176 -0.3109 -0.3426 +10916TIP3 H187371 8.066 9.638 8.801 -0.5141 -0.6661 1.5703 +10916TIP3 H287372 7.936 9.694 8.747 -0.0589 0.4882 1.6490 +10917TIP3 OH287373 7.642 0.502 13.927 0.1074 -0.0319 0.6902 +10917TIP3 H187374 7.620 0.409 13.922 -0.6715 0.1518 0.5511 +10917TIP3 H287375 7.736 0.506 13.908 -0.0115 -0.7198 -0.0752 +10918TIP3 OH287376 4.663 11.456 9.314 -0.0173 -0.4674 0.8988 +10918TIP3 H187377 4.647 11.382 9.372 0.8748 -0.9534 0.5424 +10918TIP3 H287378 4.757 11.453 9.297 0.0318 0.7453 0.8693 +10919TIP3 OH287379 0.725 1.350 12.331 0.7362 0.2277 -0.3136 +10919TIP3 H187380 0.675 1.407 12.389 -0.4243 -0.5443 -0.5001 +10919TIP3 H287381 0.661 1.283 12.303 1.7513 -0.4932 -0.9835 +10920TIP3 OH287382 9.223 11.210 13.938 0.2281 0.4527 0.2423 +10920TIP3 H187383 9.290 11.210 13.870 -0.4847 0.0813 -0.4676 +10920TIP3 H287384 9.193 11.120 13.943 0.8735 0.2820 1.6757 +10921TIP3 OH287385 1.038 2.711 10.597 -0.2056 0.1294 0.8834 +10921TIP3 H187386 1.039 2.710 10.501 0.2762 1.2040 0.8686 +10921TIP3 H287387 1.116 2.662 10.623 -0.8165 -0.9612 0.7611 +10922TIP3 OH287388 6.524 10.245 11.435 0.3317 0.3349 0.2878 +10922TIP3 H187389 6.477 10.186 11.376 -1.1776 0.8471 0.9286 +10922TIP3 H287390 6.487 10.227 11.521 0.7157 1.3523 0.6852 +10923TIP3 OH287391 10.928 1.754 9.032 -0.9665 0.4844 -0.7626 +10923TIP3 H187392 11.023 1.743 9.027 -0.5307 -0.5544 4.2061 +10923TIP3 H287393 10.913 1.845 9.008 1.8314 1.6301 1.2368 +10924TIP3 OH287394 11.496 3.332 13.861 -0.0748 0.2543 -0.3804 +10924TIP3 H187395 11.525 3.274 13.791 -0.3661 0.0202 -0.3070 +10924TIP3 H287396 11.409 3.361 13.834 -0.6697 -0.7385 0.4311 +10925TIP3 OH287397 10.230 11.302 13.482 0.3192 -0.6898 0.3827 +10925TIP3 H187398 10.207 11.394 13.471 -0.4242 -0.7891 1.0824 +10925TIP3 H287399 10.289 11.300 13.557 -0.2860 -0.8703 0.8618 +10926TIP3 OH287400 3.534 10.475 10.608 -0.2240 0.0220 0.0713 +10926TIP3 H187401 3.463 10.432 10.656 -0.8909 -0.4087 -1.2511 +10926TIP3 H287402 3.576 10.531 10.673 -1.1619 -0.4452 1.1197 +10927TIP3 OH287403 10.315 9.593 11.957 0.6748 -0.1979 -0.6910 +10927TIP3 H187404 10.258 9.526 11.995 -1.0138 0.6826 -1.5757 +10927TIP3 H287405 10.289 9.674 12.001 3.5332 -0.1928 1.2743 +10928TIP3 OH287406 9.584 2.065 13.983 0.1700 -0.1455 -0.2694 +10928TIP3 H187407 9.502 2.048 14.030 -0.1533 0.6426 -0.5407 +10928TIP3 H287408 9.606 2.155 14.005 0.5001 -0.0728 -0.8984 +10929TIP3 OH287409 3.777 7.363 13.489 -0.5582 -0.3127 0.4149 +10929TIP3 H187410 3.706 7.397 13.544 -1.5281 -0.5952 -0.6325 +10929TIP3 H287411 3.755 7.270 13.477 -1.1968 0.0788 -1.6867 +10930TIP3 OH287412 5.125 2.429 14.895 -0.0483 -0.1982 0.0428 +10930TIP3 H187413 5.161 2.454 14.810 0.8942 -0.7617 0.2698 +10930TIP3 H287414 5.040 2.390 14.874 -2.1203 3.9011 -0.2785 +10931TIP3 OH287415 9.213 0.760 14.155 0.3002 -0.6745 -0.0632 +10931TIP3 H187416 9.239 0.783 14.244 1.1650 -0.0655 -0.4533 +10931TIP3 H287417 9.288 0.785 14.101 -0.3377 -0.7260 -1.0034 +10932TIP3 OH287418 0.693 10.349 12.333 -0.1504 -0.0597 0.1040 +10932TIP3 H187419 0.672 10.258 12.352 1.0121 -0.1629 1.0154 +10932TIP3 H287420 0.749 10.344 12.255 -2.4579 0.1344 -1.6542 +10933TIP3 OH287421 4.324 4.193 9.450 -0.2091 0.3797 -0.0233 +10933TIP3 H187422 4.349 4.223 9.537 -1.6507 0.3458 0.4291 +10933TIP3 H287423 4.327 4.271 9.395 -2.4736 1.1457 0.8146 +10934TIP3 OH287424 11.250 4.033 14.220 0.2532 1.0337 -0.6833 +10934TIP3 H187425 11.244 3.988 14.305 0.2118 1.1156 -0.6424 +10934TIP3 H287426 11.297 3.972 14.164 0.4773 1.0722 -0.5389 +10935TIP3 OH287427 9.286 5.483 19.275 0.9297 -0.2101 -0.0068 +10935TIP3 H187428 9.297 5.553 19.211 2.4752 -1.0047 -0.6668 +10935TIP3 H287429 9.333 5.514 19.353 1.5315 -0.4707 -0.2659 +10936TIP3 OH287430 0.890 10.462 12.824 0.3726 -0.0601 0.6502 +10936TIP3 H187431 0.893 10.555 12.846 1.0296 0.5648 -1.7277 +10936TIP3 H287432 0.981 10.434 12.823 0.2661 -0.4221 0.2771 +10937TIP3 OH287433 6.324 5.772 13.830 0.3890 0.1452 -0.0390 +10937TIP3 H187434 6.274 5.758 13.750 -0.1831 -0.4307 0.4086 +10937TIP3 H287435 6.415 5.754 13.806 0.0854 -1.1186 -0.2861 +10938TIP3 OH287436 0.709 2.391 14.744 -0.1555 0.4660 -0.5188 +10938TIP3 H187437 0.719 2.304 14.782 -0.6282 0.2983 -0.7739 +10938TIP3 H287438 0.741 2.451 14.812 -1.2312 0.1842 0.2497 +10939TIP3 OH287439 7.520 1.145 15.481 -0.1124 0.3564 0.0902 +10939TIP3 H187440 7.517 1.062 15.435 -3.9894 0.9038 -1.0787 +10939TIP3 H287441 7.446 1.141 15.542 -0.4269 2.9078 -0.0000 +10940TIP3 OH287442 3.853 0.987 8.271 -0.3601 0.5169 0.0293 +10940TIP3 H187443 3.844 0.899 8.234 1.3339 0.5205 -0.4756 +10940TIP3 H287444 3.911 0.975 8.346 -1.4598 0.9651 0.9664 +10941TIP3 OH287445 10.282 1.905 3.292 -0.3761 -0.3468 0.1363 +10941TIP3 H187446 10.338 1.832 3.266 1.3987 0.4805 1.4272 +10941TIP3 H287447 10.291 1.910 3.387 -2.2744 0.1615 0.3389 +10942TIP3 OH287448 10.122 2.791 9.124 -0.0664 -0.4752 -0.1686 +10942TIP3 H187449 10.153 2.701 9.139 -0.0933 -0.6715 -1.2431 +10942TIP3 H287450 10.192 2.846 9.160 0.0511 -0.9199 0.3056 +10943TIP3 OH287451 1.716 9.171 12.651 0.2060 0.4177 0.0285 +10943TIP3 H187452 1.792 9.131 12.693 0.1038 -2.9372 -2.6426 +10943TIP3 H287453 1.753 9.223 12.579 0.0436 -0.2731 -0.5591 +10944TIP3 OH287454 10.272 11.340 14.290 0.1928 0.0157 0.1252 +10944TIP3 H187455 10.178 11.334 14.273 -0.0668 -0.6370 1.6248 +10944TIP3 H287456 10.286 11.286 14.368 1.8864 -0.2384 -0.3134 +10945TIP3 OH287457 2.161 5.759 8.635 -0.6703 -0.1352 -0.2253 +10945TIP3 H187458 2.215 5.748 8.557 -0.6163 0.2627 -0.2447 +10945TIP3 H287459 2.073 5.733 8.608 -0.6163 -0.1684 -0.3693 +10946TIP3 OH287460 8.385 0.127 12.985 -0.2716 0.2525 0.3413 +10946TIP3 H187461 8.461 0.079 12.951 -0.8532 0.4040 -1.2944 +10946TIP3 H287462 8.352 0.072 13.056 1.4970 0.3217 1.2856 +10947TIP3 OH287463 2.245 1.356 10.044 -0.3552 -0.2047 -0.4782 +10947TIP3 H187464 2.189 1.279 10.052 -0.1028 -0.4323 -0.8478 +10947TIP3 H287465 2.311 1.331 9.979 -0.9364 0.7147 -1.4493 +10948TIP3 OH287466 11.157 2.449 7.021 -0.2963 0.4604 -0.1459 +10948TIP3 H187467 11.249 2.478 7.021 -0.1449 -0.0144 -1.0336 +10948TIP3 H287468 11.110 2.522 7.061 0.8557 -0.6351 3.6792 +10949TIP3 OH287469 9.936 6.611 10.651 -0.0873 -0.1795 0.1190 +10949TIP3 H187470 9.919 6.560 10.571 1.4457 -1.7019 0.7006 +10949TIP3 H287471 9.998 6.678 10.623 -0.6076 0.1481 -0.2550 +10950TIP3 OH287472 0.034 3.908 12.062 0.0784 -0.4252 -0.5197 +10950TIP3 H187473 0.005 3.998 12.043 -1.4058 -0.5793 0.7804 +10950TIP3 H287474 0.080 3.915 12.146 0.1862 -0.8430 -0.5443 +10951TIP3 OH287475 11.501 0.515 3.420 -0.4087 0.7010 -0.2582 +10951TIP3 H187476 11.588 0.552 3.431 0.4240 -1.2671 0.2289 +10951TIP3 H287477 11.461 0.566 3.350 1.1313 1.6294 -0.4953 +10952TIP3 OH287478 10.079 9.961 13.717 -0.1307 0.1613 0.2598 +10952TIP3 H187479 10.169 9.935 13.736 1.3125 4.7796 1.0620 +10952TIP3 H287480 10.073 9.958 13.621 0.4983 -1.0545 0.2329 +10953TIP3 OH287481 9.541 10.338 8.422 -0.1281 0.2376 -0.1345 +10953TIP3 H187482 9.595 10.416 8.409 0.0890 0.3321 1.1583 +10953TIP3 H287483 9.466 10.350 8.364 1.0661 0.2499 -1.7654 +10954TIP3 OH287484 0.999 8.768 8.649 0.4708 0.4665 0.2858 +10954TIP3 H187485 1.067 8.753 8.715 -1.1107 1.0025 2.1145 +10954TIP3 H287486 0.918 8.776 8.699 -1.3663 -2.3362 -1.9557 +10955TIP3 OH287487 8.436 6.193 8.956 0.5666 0.3407 0.4139 +10955TIP3 H187488 8.380 6.136 9.009 0.3511 -0.9666 -1.1193 +10955TIP3 H287489 8.509 6.137 8.930 0.7049 0.9523 -0.5733 +10956TIP3 OH287490 6.214 0.658 8.795 -0.3387 0.2623 -0.4742 +10956TIP3 H187491 6.184 0.742 8.759 -2.1031 -0.4507 -0.7752 +10956TIP3 H287492 6.150 0.637 8.863 1.6356 0.4575 1.5429 +10957TIP3 OH287493 9.792 3.928 10.484 -0.2681 -0.3025 -0.2984 +10957TIP3 H187494 9.855 3.877 10.534 -0.3450 -0.8710 -0.7690 +10957TIP3 H287495 9.766 3.870 10.411 -0.4367 0.3659 -0.7800 +10958TIP3 OH287496 9.363 3.058 12.970 -0.1601 0.1058 -0.0521 +10958TIP3 H187497 9.395 3.015 13.049 -1.0810 0.0131 0.2800 +10958TIP3 H287498 9.388 3.150 12.981 0.9260 -0.1401 -0.3045 +10959TIP3 OH287499 0.229 9.735 12.758 -0.4179 0.0038 1.4460 +10959TIP3 H187500 0.246 9.806 12.696 -1.4643 0.2890 1.4578 +10959TIP3 H287501 0.311 9.724 12.806 -0.1067 0.9062 1.1404 +10960TIP3 OH287502 2.868 6.379 11.728 0.0852 -0.0328 -0.2756 +10960TIP3 H187503 2.836 6.468 11.711 -1.3577 -0.2407 1.0937 +10960TIP3 H287504 2.952 6.391 11.773 -0.6915 0.6988 1.0335 +10961TIP3 OH287505 6.679 1.360 11.636 0.0672 -0.6108 0.9313 +10961TIP3 H187506 6.764 1.345 11.595 0.5366 0.8583 1.2927 +10961TIP3 H287507 6.616 1.321 11.576 0.6021 2.3033 -1.8513 +10962TIP3 OH287508 1.335 1.413 9.623 0.0976 0.4593 -0.3879 +10962TIP3 H187509 1.351 1.399 9.716 -0.3906 0.3845 -0.3137 +10962TIP3 H287510 1.418 1.444 9.589 0.6807 -0.8255 -0.1948 +10963TIP3 OH287511 9.818 10.321 12.708 0.2939 0.0275 -0.7126 +10963TIP3 H187512 9.820 10.226 12.717 -1.6489 -0.1007 -1.1445 +10963TIP3 H287513 9.840 10.338 12.617 -0.2368 -0.0969 -0.8711 +10964TIP3 OH287514 0.385 3.099 8.631 -0.0705 -0.2820 0.2849 +10964TIP3 H187515 0.362 3.036 8.563 1.7073 -1.5640 0.7894 +10964TIP3 H287516 0.306 3.150 8.644 -0.6100 -0.2327 -2.4546 +10965TIP3 OH287517 9.721 1.938 14.255 -0.3590 -0.3861 0.3611 +10965TIP3 H187518 9.741 2.021 14.298 -3.3132 0.5114 0.2751 +10965TIP3 H287519 9.736 1.954 14.162 -1.0991 0.1616 0.3234 +10966TIP3 OH287520 11.441 2.689 13.204 -0.5013 -0.5186 -0.4117 +10966TIP3 H187521 11.477 2.771 13.237 -1.9734 -0.0028 0.0276 +10966TIP3 H287522 11.513 2.626 13.209 0.2790 0.4175 0.5228 +10967TIP3 OH287523 9.002 7.237 11.031 0.3273 0.5999 0.1002 +10967TIP3 H187524 9.009 7.310 10.970 -0.0285 -0.8940 -1.8477 +10967TIP3 H287525 8.908 7.225 11.043 0.2197 -1.2036 -1.8632 +10968TIP3 OH287526 8.729 10.798 13.097 0.3894 0.1183 0.0311 +10968TIP3 H187527 8.808 10.837 13.059 -0.4044 1.1206 -0.6608 +10968TIP3 H287528 8.693 10.868 13.151 -0.6137 0.0654 -0.5529 +10969TIP3 OH287529 8.090 0.093 11.015 -0.2253 0.7331 0.4885 +10969TIP3 H187530 8.112 0.084 11.108 -0.0405 -1.2047 0.2897 +10969TIP3 H287531 8.030 0.021 10.997 -0.6402 1.3649 -0.8073 +10970TIP3 OH287532 5.008 2.589 11.052 -0.2523 0.5189 0.3035 +10970TIP3 H187533 5.061 2.509 11.047 -1.7754 -0.4518 -1.6854 +10970TIP3 H287534 5.006 2.610 11.146 0.4058 -1.6277 0.8590 +10971TIP3 OH287535 4.922 3.395 11.512 -0.3126 -0.4471 0.0101 +10971TIP3 H187536 4.984 3.449 11.462 -0.5013 -0.8398 -0.6552 +10971TIP3 H287537 4.845 3.389 11.456 -1.2402 0.6019 1.1103 +10972TIP3 OH287538 11.135 5.250 10.624 0.4293 0.2870 0.8222 +10972TIP3 H187539 11.050 5.277 10.659 0.0209 -1.1787 1.0410 +10972TIP3 H287540 11.158 5.318 10.561 -1.0462 0.5590 0.5356 +10973TIP3 OH287541 10.735 1.905 13.829 -0.9397 -0.2799 -0.2394 +10973TIP3 H187542 10.642 1.923 13.819 -1.2458 -2.3639 -1.9898 +10973TIP3 H287543 10.739 1.810 13.846 0.7980 0.0563 1.6402 +10974TIP3 OH287544 3.467 3.497 8.853 -0.3409 0.2670 -0.0407 +10974TIP3 H187545 3.371 3.493 8.854 -0.3659 0.3393 -1.0873 +10974TIP3 H287546 3.489 3.561 8.921 -0.9411 -0.9590 1.3908 +10975TIP3 OH287547 1.429 0.924 9.734 -0.3573 0.2606 0.5561 +10975TIP3 H187548 1.381 1.002 9.704 -1.8249 0.3440 2.9455 +10975TIP3 H287549 1.409 0.857 9.669 -2.4059 0.7736 0.6010 +10976TIP3 OH287550 7.557 2.720 10.260 0.8981 0.4692 0.9990 +10976TIP3 H187551 7.565 2.647 10.321 1.4722 -1.3691 -1.1457 +10976TIP3 H287552 7.488 2.693 10.199 0.9131 1.8477 0.3271 +10977TIP3 OH287553 1.836 3.783 7.301 -0.3425 -0.3508 -0.1594 +10977TIP3 H187554 1.794 3.698 7.316 -0.2839 -0.4888 -0.7555 +10977TIP3 H287555 1.815 3.804 7.210 -0.3384 0.2661 -0.0220 +10978TIP3 OH287556 9.044 1.836 10.595 -0.3517 0.4490 0.2305 +10978TIP3 H187557 9.111 1.783 10.553 1.0966 0.2609 2.5852 +10978TIP3 H287558 8.961 1.796 10.570 0.5622 -1.0351 -0.5118 +10979TIP3 OH287559 10.054 4.978 14.010 -0.3657 -0.0590 0.0938 +10979TIP3 H187560 10.141 4.938 14.011 -0.7807 -1.0066 -0.0027 +10979TIP3 H287561 10.058 5.042 13.939 0.2544 -0.0899 0.0939 +10980TIP3 OH287562 0.662 1.329 10.772 0.5200 0.3203 0.6956 +10980TIP3 H187563 0.627 1.411 10.736 -0.8154 1.1443 3.5671 +10980TIP3 H287564 0.744 1.315 10.724 0.0930 2.5541 -0.8662 +10981TIP3 OH287565 7.544 7.569 12.969 -0.0684 -0.1815 -0.3121 +10981TIP3 H187566 7.502 7.655 12.966 -0.7358 -0.4586 0.6645 +10981TIP3 H287567 7.581 7.557 12.881 -0.1584 1.0009 -0.5233 +10982TIP3 OH287568 2.947 7.289 7.741 0.2435 -0.0543 0.1996 +10982TIP3 H187569 2.863 7.248 7.759 0.3563 0.0817 1.0732 +10982TIP3 H287570 3.010 7.240 7.793 0.9371 -0.9899 -1.4352 +10983TIP3 OH287571 0.960 0.931 14.020 0.2817 -0.2141 0.4332 +10983TIP3 H187572 1.008 1.008 14.049 2.0267 -0.4285 -1.6118 +10983TIP3 H287573 1.008 0.857 14.058 0.8827 -0.3821 -0.6029 +10984TIP3 OH287574 7.183 1.022 12.137 0.5570 -0.3585 -0.0146 +10984TIP3 H187575 7.144 1.109 12.132 -1.8069 -1.3637 -0.3756 +10984TIP3 H287576 7.277 1.037 12.124 0.2357 2.1196 0.0656 +10985TIP3 OH287577 9.046 0.214 8.353 0.1321 -0.0379 0.0581 +10985TIP3 H187578 8.953 0.221 8.332 0.2326 0.5664 -0.2186 +10985TIP3 H287579 9.087 0.284 8.302 0.7040 -0.1316 0.3792 +10986TIP3 OH287580 9.659 10.017 10.345 0.8415 -0.7564 -0.2585 +10986TIP3 H187581 9.620 9.933 10.370 -0.6996 0.0903 0.3094 +10986TIP3 H287582 9.630 10.032 10.255 -1.7368 0.6765 0.7115 +10987TIP3 OH287583 7.108 1.859 9.127 0.1734 -0.3916 0.5459 +10987TIP3 H187584 7.125 1.953 9.134 0.3046 -0.3699 -0.0022 +10987TIP3 H287585 7.038 1.843 9.190 -2.7410 0.8375 -2.0662 +10988TIP3 OH287586 4.120 5.883 9.621 0.0942 -0.0426 -0.0107 +10988TIP3 H187587 4.199 5.863 9.670 0.1707 -0.8894 -0.4648 +10988TIP3 H287588 4.071 5.800 9.619 -1.1978 0.6630 0.9762 +10989TIP3 OH287589 0.914 2.291 11.671 0.4791 -0.1546 0.9962 +10989TIP3 H187590 0.833 2.313 11.718 0.0231 1.3225 -0.3568 +10989TIP3 H287591 0.892 2.213 11.620 0.5649 -0.9701 2.1765 +10990TIP3 OH287592 5.870 1.302 11.397 0.4056 0.0847 0.3851 +10990TIP3 H187593 5.852 1.219 11.353 -0.4939 -0.2720 1.4012 +10990TIP3 H287594 5.829 1.368 11.340 0.2645 -0.2525 0.0911 +10991TIP3 OH287595 2.362 4.989 8.702 0.2608 0.5268 0.1013 +10991TIP3 H187596 2.427 5.005 8.634 1.9254 -1.0327 1.2339 +10991TIP3 H287597 2.375 4.898 8.728 -0.6361 0.9073 2.1597 +10992TIP3 OH287598 2.515 3.177 11.011 -0.1283 -0.2200 -0.1397 +10992TIP3 H187599 2.492 3.097 11.057 0.8185 -0.3902 0.0579 +10992TIP3 H287600 2.602 3.160 10.974 0.3131 0.8835 0.3400 +10993TIP3 OH287601 5.624 1.161 14.106 -0.2243 -0.5731 -0.0894 +10993TIP3 H187602 5.629 1.256 14.109 -1.0130 -0.4959 -0.8541 +10993TIP3 H287603 5.715 1.132 14.116 -0.1876 0.1701 2.1749 +10994TIP3 OH287604 3.613 2.480 9.112 0.1921 -0.5764 0.0909 +10994TIP3 H187605 3.617 2.393 9.074 -0.3092 0.2562 -2.0142 +10994TIP3 H287606 3.656 2.536 9.047 -2.1045 1.1706 -0.0340 +10995TIP3 OH287607 11.546 4.451 7.898 -0.0317 0.3611 -0.0405 +10995TIP3 H187608 11.485 4.381 7.923 1.0427 -0.0646 1.5462 +10995TIP3 H287609 11.510 4.486 7.816 -1.3536 -1.1214 -0.1478 +10996TIP3 OH287610 4.143 2.052 9.484 0.0088 -0.0960 -0.3394 +10996TIP3 H187611 4.102 2.032 9.400 -0.0948 -1.1564 -0.0469 +10996TIP3 H287612 4.084 2.016 9.550 0.5195 -0.0564 0.1563 +10997TIP3 OH287613 1.587 1.526 8.785 0.0291 -0.5331 -0.3278 +10997TIP3 H187614 1.682 1.513 8.778 -0.0566 -2.6013 1.1991 +10997TIP3 H287615 1.564 1.579 8.709 2.3897 -0.0493 -0.7896 +10998TIP3 OH287616 3.524 3.642 11.192 0.0314 0.9519 -0.0367 +10998TIP3 H187617 3.612 3.648 11.154 -0.2163 2.0161 -0.4696 +10998TIP3 H287618 3.476 3.716 11.154 -1.2325 0.0404 -0.2886 +10999TIP3 OH287619 1.141 11.001 9.411 0.1053 0.3836 -0.3949 +10999TIP3 H187620 1.058 11.047 9.404 -0.2988 -0.3095 -0.2741 +10999TIP3 H287621 1.197 11.059 9.463 -1.0125 -0.0999 1.4106 +11000TIP3 OH287622 10.720 8.068 13.106 -0.4751 0.6203 -0.2058 +11000TIP3 H187623 10.731 7.975 13.125 0.2982 1.2748 3.3172 +11000TIP3 H287624 10.769 8.082 13.025 1.6099 -1.6130 0.5572 +11001TIP3 OH287625 9.184 7.082 11.155 -0.4184 0.6607 -0.0591 +11001TIP3 H187626 9.107 7.122 11.114 -0.6014 0.7756 0.3914 +11001TIP3 H287627 9.215 7.018 11.091 -0.1483 1.4893 -0.7771 +11002TIP3 OH287628 10.183 9.931 10.219 -0.1388 0.1097 0.3689 +11002TIP3 H187629 10.157 10.010 10.266 0.0250 0.2574 0.2160 +11002TIP3 H287630 10.124 9.863 10.250 0.2790 0.0904 1.1440 +11003TIP3 OH287631 5.097 2.985 10.420 0.1403 -0.1978 -0.3244 +11003TIP3 H187632 5.016 3.029 10.394 -0.4745 -0.0205 1.7678 +11003TIP3 H287633 5.165 3.051 10.405 -0.5514 0.8992 1.0820 +11004TIP3 OH287634 5.122 10.259 8.402 -0.1247 0.3496 0.2950 +11004TIP3 H187635 5.108 10.165 8.388 -1.3368 0.6025 -0.2851 +11004TIP3 H287636 5.217 10.270 8.397 0.0510 -0.8682 0.5623 +11005TIP3 OH287637 0.542 8.544 11.103 -0.0206 -0.0311 -0.1326 +11005TIP3 H187638 0.535 8.602 11.179 -0.1054 -0.8612 0.5197 +11005TIP3 H287639 0.589 8.467 11.136 -0.3935 -0.5716 -0.8233 +11006TIP3 OH287640 7.697 9.866 13.067 -0.4187 0.2328 0.5901 +11006TIP3 H187641 7.668 9.954 13.043 -0.5147 -0.1056 -0.6092 +11006TIP3 H287642 7.775 9.850 13.015 -0.5092 -0.4625 0.6450 +11007TIP3 OH287643 7.033 0.431 11.678 -0.0714 0.6360 -0.4889 +11007TIP3 H187644 7.101 0.420 11.611 -0.5248 1.0354 -1.0282 +11007TIP3 H287645 7.051 0.518 11.715 -0.8278 1.1483 -1.2776 +11008TIP3 OH287646 4.255 0.130 8.126 -0.2359 -0.3900 -0.0795 +11008TIP3 H187647 4.330 0.185 8.149 -0.2517 -0.3256 -0.1808 +11008TIP3 H287648 4.290 0.040 8.132 -0.6009 -0.4517 1.5063 +11009TIP3 OH287649 0.830 5.927 11.785 0.6891 -0.5998 -0.0977 +11009TIP3 H187650 0.753 5.873 11.769 0.0656 0.3683 -0.4508 +11009TIP3 H287651 0.870 5.938 11.699 0.6840 -0.3243 -0.0678 +11010TIP3 OH287652 1.405 6.426 13.098 0.0856 0.1873 0.0102 +11010TIP3 H187653 1.383 6.512 13.135 0.7465 0.2459 0.2946 +11010TIP3 H287654 1.412 6.442 13.004 0.7853 0.5924 0.1173 +11011TIP3 OH287655 10.981 2.905 9.046 -0.1795 -0.3468 0.1854 +11011TIP3 H187656 10.893 2.882 9.016 0.8383 -3.1130 -0.9320 +11011TIP3 H287657 10.992 2.857 9.128 0.1450 0.3726 0.5734 +11012TIP3 OH287658 1.410 11.040 10.190 -0.4135 0.3831 0.4467 +11012TIP3 H187659 1.427 11.073 10.278 -0.0347 0.3490 0.3855 +11012TIP3 H287660 1.381 10.950 10.204 -2.1536 0.9366 0.6714 +11013TIP3 OH287661 2.401 4.795 8.082 0.0595 0.2021 1.0521 +11013TIP3 H187662 2.406 4.701 8.100 1.5959 0.4118 1.8970 +11013TIP3 H287663 2.488 4.817 8.048 -1.0830 0.8594 -1.7341 +11014TIP3 OH287664 1.636 4.451 14.767 -0.7076 0.4958 -0.4032 +11014TIP3 H187665 1.665 4.363 14.790 1.0767 0.9879 -0.5723 +11014TIP3 H287666 1.657 4.459 14.674 -1.8677 0.7366 -0.6556 +11015TIP3 OH287667 6.472 0.784 12.729 -0.6644 0.4646 0.4050 +11015TIP3 H187668 6.505 0.767 12.817 -2.5801 -0.6798 0.9504 +11015TIP3 H287669 6.420 0.864 12.737 -1.7132 -0.2116 0.5925 +11016TIP3 OH287670 5.470 9.865 12.036 0.8674 -0.0927 0.5475 +11016TIP3 H187671 5.520 9.915 11.970 1.8753 0.5681 1.7633 +11016TIP3 H287672 5.484 9.913 12.117 -3.0522 1.0368 0.7659 +11017TIP3 OH287673 1.465 3.276 10.734 1.0356 -0.3831 -0.9443 +11017TIP3 H187674 1.529 3.213 10.767 1.1546 0.7676 1.2219 +11017TIP3 H287675 1.514 3.328 10.670 1.5196 -1.1482 -1.2111 +11018TIP3 OH287676 11.436 8.547 12.258 -0.1828 -0.0617 -0.1769 +11018TIP3 H187677 11.531 8.543 12.267 -0.0761 1.0905 -0.6882 +11018TIP3 H287678 11.406 8.583 12.342 -0.1855 -0.4406 -0.0091 +11019TIP3 OH287679 8.702 4.065 15.045 -0.4952 0.4255 -0.8373 +11019TIP3 H187680 8.679 3.985 14.997 0.3250 -0.5315 0.3030 +11019TIP3 H287681 8.777 4.100 14.997 -0.3494 0.0621 -0.8791 +11020TIP3 OH287682 8.710 8.710 9.652 0.0064 -0.1983 0.0738 +11020TIP3 H187683 8.733 8.715 9.745 -1.0721 -0.8237 0.3907 +11020TIP3 H287684 8.644 8.641 9.648 0.7693 -0.8756 -1.3119 +11021TIP3 OH287685 4.580 9.337 14.826 -0.1648 -0.0360 1.1182 +11021TIP3 H187686 4.597 9.248 14.858 0.9358 0.5153 2.1333 +11021TIP3 H287687 4.492 9.357 14.856 -0.6684 -0.9939 0.3542 +11022TIP3 OH287688 3.035 5.896 13.213 0.3483 0.2518 -0.0501 +11022TIP3 H187689 2.982 5.852 13.147 -0.9575 2.1870 -0.4030 +11022TIP3 H287690 3.055 5.829 13.277 -1.1292 -0.9514 -0.7799 +11023TIP3 OH287691 2.756 7.920 14.002 0.1832 0.4276 -0.2902 +11023TIP3 H187692 2.685 7.980 14.027 -0.0089 0.2855 -0.4921 +11023TIP3 H287693 2.803 7.903 14.083 -1.1700 -1.0022 0.2400 +11024TIP3 OH287694 5.082 0.775 15.137 -0.4703 0.1619 -0.7449 +11024TIP3 H187695 5.156 0.768 15.077 0.2532 -3.8216 0.3252 +11024TIP3 H287696 5.102 0.851 15.191 2.6720 -0.4811 -0.8297 +11025TIP3 OH287697 4.648 4.893 12.387 0.0983 -0.2962 -0.2467 +11025TIP3 H187698 4.594 4.867 12.462 0.9880 -0.9849 0.1899 +11025TIP3 H287699 4.696 4.813 12.364 0.2559 0.0619 -1.1920 +11026TIP3 OH287700 9.123 1.721 9.456 0.1877 0.5952 0.0370 +11026TIP3 H187701 9.034 1.718 9.420 1.0143 -1.0876 -2.0457 +11026TIP3 H287702 9.113 1.690 9.546 -1.1083 -1.5128 -0.7514 +11027TIP3 OH287703 10.765 3.852 14.545 0.4874 -0.3607 0.4538 +11027TIP3 H187704 10.721 3.843 14.461 1.2200 -0.3009 0.0515 +11027TIP3 H287705 10.695 3.846 14.610 0.1075 -2.2453 -0.0720 +11028TIP3 OH287706 2.197 2.646 11.028 0.2046 0.2310 0.1717 +11028TIP3 H187707 2.190 2.735 11.062 2.2612 0.3812 0.3060 +11028TIP3 H287708 2.151 2.592 11.092 -0.5146 1.0994 0.4104 +11029TIP3 OH287709 1.260 7.314 10.002 0.1101 -0.4212 0.0692 +11029TIP3 H187710 1.239 7.234 9.954 -0.3344 -0.5274 0.4324 +11029TIP3 H287711 1.176 7.359 10.011 0.0715 -0.7118 1.2977 +11030TIP3 OH287712 10.667 3.837 9.710 0.5724 0.2179 -0.2316 +11030TIP3 H187713 10.627 3.783 9.777 2.0623 1.4807 1.7728 +11030TIP3 H287714 10.753 3.798 9.696 0.7904 0.7531 -0.4110 +11031TIP3 OH287715 0.576 5.746 14.411 -0.0037 0.1959 -0.2662 +11031TIP3 H187716 0.526 5.813 14.459 -1.4274 -0.9992 -0.0099 +11031TIP3 H287717 0.555 5.763 14.319 -0.9032 -0.2723 -0.1641 +11032TIP3 OH287718 6.517 9.525 8.463 0.3624 0.7192 0.6707 +11032TIP3 H187719 6.561 9.589 8.519 1.5731 -0.2407 0.8653 +11032TIP3 H287720 6.562 9.533 8.379 0.9580 -0.2805 0.8739 +11033TIP3 OH287721 7.371 3.702 10.175 -0.2321 0.0354 -0.6540 +11033TIP3 H187722 7.309 3.759 10.129 -0.2319 -0.2856 -1.0560 +11033TIP3 H287723 7.367 3.619 10.128 -0.8019 -0.5452 0.3971 +11034TIP3 OH287724 7.500 7.017 14.674 -0.7016 0.2804 -0.3091 +11034TIP3 H187725 7.462 7.006 14.587 -0.4639 -0.1936 -0.3599 +11034TIP3 H287726 7.481 6.934 14.719 -1.3388 0.7464 0.2946 +11035TIP3 OH287727 6.512 7.047 12.545 0.6930 1.1737 0.1153 +11035TIP3 H187728 6.573 7.002 12.487 -0.2088 0.1956 -0.1200 +11035TIP3 H287729 6.523 7.140 12.525 1.2970 0.9309 -0.7142 +11036TIP3 OH287730 6.920 11.486 7.900 0.4137 0.2344 0.3340 +11036TIP3 H187731 6.853 11.553 7.916 -0.8758 -1.3296 1.8782 +11036TIP3 H287732 6.871 11.412 7.863 1.3413 -0.8010 1.1179 +11037TIP3 OH287733 4.113 9.428 10.721 0.2135 0.1407 0.2670 +11037TIP3 H187734 4.026 9.450 10.753 0.0456 -0.4179 0.2157 +11037TIP3 H287735 4.114 9.332 10.720 1.4244 0.0881 1.9027 +11038TIP3 OH287736 10.554 9.360 12.903 -0.5011 0.5611 0.1150 +11038TIP3 H187737 10.602 9.397 12.977 -0.3470 -0.6248 0.6308 +11038TIP3 H287738 10.620 9.312 12.852 -0.7783 0.5773 -0.2662 +11039TIP3 OH287739 5.758 8.083 12.750 0.0732 -0.2583 0.3578 +11039TIP3 H187740 5.810 8.091 12.670 -0.1136 -2.2229 0.0082 +11039TIP3 H287741 5.822 8.068 12.819 0.1273 -0.0356 0.3584 +11040TIP3 OH287742 9.878 10.022 14.816 -0.0166 0.6208 -0.1878 +11040TIP3 H187743 9.951 10.007 14.876 0.7860 -1.1859 -1.5160 +11040TIP3 H287744 9.806 10.051 14.872 0.1445 -2.6715 1.9668 +11041TIP3 OH287745 10.211 5.253 9.783 -0.1287 -0.1940 0.1079 +11041TIP3 H187746 10.218 5.189 9.854 2.3442 -0.9331 -0.6744 +11041TIP3 H287747 10.213 5.199 9.703 -1.7509 0.6804 -0.5615 +11042TIP3 OH287748 8.366 5.966 10.140 0.7510 -0.0078 -0.5333 +11042TIP3 H187749 8.341 6.056 10.123 2.4552 0.6065 0.0656 +11042TIP3 H287750 8.423 5.970 10.217 1.0528 -1.5598 -0.6304 +11043TIP3 OH287751 6.981 11.347 9.810 -0.0476 0.0726 -0.4606 +11043TIP3 H187752 6.903 11.402 9.813 0.1563 0.3870 -0.7797 +11043TIP3 H287753 6.960 11.272 9.866 -0.5609 0.1706 -0.5163 +11044TIP3 OH287754 1.701 1.353 8.516 0.3841 0.1093 0.6221 +11044TIP3 H187755 1.675 1.297 8.590 -2.1322 -1.2853 -1.1595 +11044TIP3 H287756 1.781 1.313 8.483 0.3145 -0.5902 1.2664 +11045TIP3 OH287757 8.525 10.196 8.929 -0.0239 0.3892 0.2756 +11045TIP3 H187758 8.597 10.245 8.889 -0.4644 1.5188 0.8302 +11045TIP3 H287759 8.450 10.211 8.870 0.6797 -2.7443 -1.6468 +11046TIP3 OH287760 8.282 10.753 7.761 0.1829 0.0630 -0.0457 +11046TIP3 H187761 8.364 10.734 7.715 -0.0351 -0.0321 -0.3957 +11046TIP3 H287762 8.220 10.688 7.728 0.3775 -0.9108 1.3967 +11047TIP3 OH287763 9.098 3.309 13.526 0.9797 0.8545 0.3297 +11047TIP3 H187764 9.066 3.364 13.598 0.9325 -0.4526 1.3548 +11047TIP3 H287765 9.159 3.248 13.567 -1.5185 -2.1547 0.0023 +11048TIP3 OH287766 9.396 7.286 9.792 -0.2036 -0.2377 -0.0411 +11048TIP3 H187767 9.476 7.266 9.743 1.1766 0.1336 1.9301 +11048TIP3 H287768 9.327 7.242 9.743 1.1551 -0.3780 -1.9580 +11049TIP3 OH287769 1.441 3.638 14.484 0.5958 0.2586 0.0537 +11049TIP3 H187770 1.372 3.573 14.474 0.7769 0.1479 -0.5062 +11049TIP3 H287771 1.421 3.705 14.418 1.0962 0.1612 -0.2009 +11050TIP3 OH287772 10.371 3.256 9.980 -0.3227 0.3843 -0.0142 +11050TIP3 H187773 10.457 3.243 9.941 0.7445 0.9193 2.0309 +11050TIP3 H287774 10.309 3.223 9.915 1.5235 -1.8531 -0.7435 +11051TIP3 OH287775 10.813 5.867 14.056 -0.2574 0.3844 -0.4558 +11051TIP3 H187776 10.782 5.929 14.123 3.4376 0.8880 1.0519 +11051TIP3 H287777 10.815 5.918 13.975 1.7661 2.1260 0.5583 +11052TIP3 OH287778 5.256 9.572 14.341 0.5183 0.5538 -0.0756 +11052TIP3 H187779 5.213 9.574 14.427 -0.8086 0.6613 -0.7187 +11052TIP3 H287780 5.344 9.608 14.358 -0.1796 1.8842 0.9968 +11053TIP3 OH287781 9.880 11.004 11.298 0.3018 -0.1017 -0.0920 +11053TIP3 H187782 9.892 10.949 11.376 0.7901 -0.1107 -0.1688 +11053TIP3 H287783 9.903 11.092 11.327 1.5111 -0.2705 -0.4846 +11054TIP3 OH287784 5.609 3.146 13.301 0.0881 -0.1958 -0.7277 +11054TIP3 H187785 5.627 3.053 13.317 -1.2851 -0.2318 0.9964 +11054TIP3 H287786 5.561 3.148 13.219 0.6166 -0.9324 -1.0679 +11055TIP3 OH287787 1.331 9.135 9.638 0.2278 0.0610 -0.5036 +11055TIP3 H187788 1.370 9.159 9.722 -0.8534 1.4381 -0.3621 +11055TIP3 H287789 1.406 9.113 9.582 1.0641 0.7493 0.3173 +11056TIP3 OH287790 9.600 8.217 9.733 0.4815 -0.3086 -0.0613 +11056TIP3 H187791 9.593 8.152 9.802 3.3216 0.3601 0.9758 +11056TIP3 H287792 9.637 8.295 9.775 -1.0129 1.3719 -1.6467 +11057TIP3 OH287793 8.946 1.380 13.092 -0.2544 0.7022 -0.2165 +11057TIP3 H187794 9.009 1.319 13.130 -2.2366 -1.6723 -0.4400 +11057TIP3 H287795 8.919 1.435 13.165 0.4562 0.2701 0.3833 +11058TIP3 OH287796 6.296 3.786 8.510 0.6244 0.3510 0.3641 +11058TIP3 H187797 6.342 3.849 8.566 2.5093 -0.3475 -0.3429 +11058TIP3 H287798 6.245 3.841 8.450 -0.2246 1.1263 1.7466 +11059TIP3 OH287799 1.939 1.641 12.334 0.0155 -0.6026 0.4896 +11059TIP3 H187800 1.940 1.562 12.279 0.9382 1.0855 -2.0786 +11059TIP3 H287801 2.031 1.661 12.349 -0.1934 0.2083 0.7359 +11060TIP3 OH287802 2.424 10.305 12.306 -0.0748 -0.1491 0.0025 +11060TIP3 H187803 2.461 10.276 12.223 0.3158 2.0973 -0.6630 +11060TIP3 H287804 2.454 10.240 12.370 -0.7807 -2.1916 -1.6388 +11061TIP3 OH287805 10.608 0.081 11.234 -0.0954 -0.2664 -0.2803 +11061TIP3 H187806 10.556 0.156 11.204 1.8078 0.9395 -0.7852 +11061TIP3 H287807 10.608 0.021 11.159 -1.4294 -0.6712 0.0336 +11062TIP3 OH287808 3.405 11.520 12.084 -0.1262 -0.2172 0.4459 +11062TIP3 H187809 3.471 11.504 12.017 0.1762 0.8330 0.4880 +11062TIP3 H287810 3.327 11.475 12.051 0.2750 -0.4874 -0.1560 +11063TIP3 OH287811 5.248 5.350 7.786 -0.5544 0.5952 0.5372 +11063TIP3 H187812 5.209 5.346 7.874 2.3949 -1.5192 1.9112 +11063TIP3 H287813 5.342 5.351 7.802 0.0717 1.5335 -2.6472 +11064TIP3 OH287814 11.223 7.132 14.280 0.3394 0.3153 0.1066 +11064TIP3 H187815 11.209 7.174 14.365 -0.2796 -1.6492 1.0242 +11064TIP3 H287816 11.143 7.150 14.230 0.2748 0.6002 0.3118 +11065TIP3 OH287817 1.672 2.654 7.549 -0.0038 0.4824 1.0653 +11065TIP3 H187818 1.690 2.579 7.493 -2.0468 1.5123 -1.1464 +11065TIP3 H287819 1.758 2.696 7.561 0.6878 -0.5208 -0.1739 +11066TIP3 OH287820 8.132 9.516 8.176 -0.2627 -0.2333 -0.0313 +11066TIP3 H187821 8.137 9.612 8.183 0.1469 -0.1435 -1.2915 +11066TIP3 H287822 8.217 9.490 8.141 0.5302 -1.3233 2.4431 +11067TIP3 OH287823 10.567 0.180 8.182 0.6097 0.0020 -1.1021 +11067TIP3 H187824 10.589 0.254 8.125 -0.3632 0.3785 -1.0199 +11067TIP3 H287825 10.613 0.198 8.263 -1.7228 2.0409 -0.0650 +11068TIP3 OH287826 10.214 8.024 9.105 -0.4218 0.0671 -0.0232 +11068TIP3 H187827 10.236 8.014 9.012 -1.0142 0.4289 -0.2086 +11068TIP3 H287828 10.289 8.069 9.143 1.1328 -2.6218 0.2904 +11069TIP3 OH287829 4.327 1.554 8.180 -0.1461 0.0304 0.3389 +11069TIP3 H187830 4.318 1.580 8.271 -1.3762 -0.6844 0.4369 +11069TIP3 H287831 4.401 1.493 8.179 0.4064 0.6832 0.7022 +11070TIP3 OH287832 7.415 6.826 8.903 -0.2323 -0.5084 -0.1706 +11070TIP3 H187833 7.404 6.781 8.819 -3.5121 1.4547 -0.9600 +11070TIP3 H287834 7.388 6.916 8.885 -1.1365 -0.0528 2.9964 +11071TIP3 OH287835 1.123 3.712 10.039 -0.1523 -0.2815 0.4089 +11071TIP3 H187836 1.070 3.767 9.981 -0.3939 -1.1173 -0.1783 +11071TIP3 H287837 1.193 3.679 9.983 -0.3635 -1.0644 0.6010 +11072TIP3 OH287838 8.087 11.323 12.491 0.0533 -0.0479 0.4748 +11072TIP3 H187839 8.136 11.367 12.561 -1.2104 0.9201 0.7892 +11072TIP3 H287840 8.126 11.236 12.485 0.5211 0.0204 2.0540 +11073TIP3 OH287841 10.454 0.031 13.421 -0.0193 -0.3173 0.6227 +11073TIP3 H187842 10.364 0.001 13.435 -0.2992 -0.1959 -0.7831 +11073TIP3 H287843 10.500 0.006 13.501 -0.5471 -3.3221 0.1050 +11074TIP3 OH287844 6.123 3.996 12.492 -0.1611 -0.2393 0.2925 +11074TIP3 H187845 6.173 4.078 12.491 -0.5012 0.1076 2.9511 +11074TIP3 H287846 6.188 3.927 12.484 0.1765 0.2275 -1.4936 +11075TIP3 OH287847 3.853 6.158 8.197 0.1327 -0.1883 0.0780 +11075TIP3 H187848 3.800 6.191 8.270 2.1070 -0.0179 1.5066 +11075TIP3 H287849 3.927 6.219 8.192 1.2023 -1.4969 -0.5822 +11076TIP3 OH287850 0.395 9.698 7.571 -0.4260 0.3254 -0.0503 +11076TIP3 H187851 0.378 9.709 7.478 -2.4354 2.3185 0.4719 +11076TIP3 H287852 0.482 9.738 7.584 1.0990 -2.2736 -1.3765 +11077TIP3 OH287853 5.977 10.964 10.195 0.3453 -0.0300 -0.3372 +11077TIP3 H187854 5.890 10.974 10.232 0.2726 0.5740 -0.6590 +11077TIP3 H287855 6.010 11.054 10.185 1.3044 -0.2709 0.4974 +11078TIP3 OH287856 7.618 3.662 11.765 -0.1363 0.8386 -0.0078 +11078TIP3 H187857 7.527 3.641 11.745 0.1505 -0.1836 -0.3210 +11078TIP3 H287858 7.629 3.752 11.736 -0.5989 0.4321 -1.5598 +11079TIP3 OH287859 6.440 5.522 12.549 0.1028 -0.2010 -0.2511 +11079TIP3 H187860 6.531 5.521 12.520 -0.6463 3.7862 -3.5858 +11079TIP3 H287861 6.428 5.607 12.590 -2.4607 0.0711 -1.3660 +11080TIP3 OH287862 7.625 4.118 10.540 -0.3892 0.6802 -0.0779 +11080TIP3 H187863 7.600 4.210 10.534 -0.0306 0.7043 -1.3146 +11080TIP3 H287864 7.604 4.081 10.454 1.5605 0.1399 -0.3657 +11081TIP3 OH287865 6.417 7.295 8.762 0.5184 -0.1587 0.1234 +11081TIP3 H187866 6.371 7.228 8.711 2.2905 -0.6677 -0.8816 +11081TIP3 H287867 6.347 7.343 8.807 -0.9526 -1.1089 -1.0576 +11082TIP3 OH287868 0.435 10.476 10.820 -0.3711 0.9616 0.2817 +11082TIP3 H187869 0.485 10.528 10.758 0.3528 -0.5438 -0.4721 +11082TIP3 H287870 0.461 10.508 10.906 0.4710 1.4467 -0.1466 +11083TIP3 OH287871 3.157 10.125 8.220 -0.1913 -0.1333 0.2986 +11083TIP3 H187872 3.083 10.086 8.174 -0.6185 -0.5444 1.3065 +11083TIP3 H287873 3.213 10.160 8.150 -0.8437 -0.6806 -0.5187 +11084TIP3 OH287874 4.731 3.357 12.774 -0.0161 0.5478 -0.1689 +11084TIP3 H187875 4.805 3.314 12.732 1.1459 1.1511 1.1610 +11084TIP3 H287876 4.698 3.418 12.708 1.0107 0.6424 -0.6259 +11085TIP3 OH287877 0.061 0.277 14.308 0.0744 -0.5781 0.1795 +11085TIP3 H187878 0.123 0.275 14.381 0.4551 0.8124 -0.0631 +11085TIP3 H287879 0.064 0.189 14.272 0.8237 -0.9422 1.0649 +11086TIP3 OH287880 7.113 10.772 9.711 -0.7049 -0.0297 -0.2983 +11086TIP3 H187881 7.093 10.679 9.703 -1.5578 0.0501 0.6976 +11086TIP3 H287882 7.209 10.776 9.708 -0.6994 -0.7887 -1.6453 +11087TIP3 OH287883 7.896 9.666 12.370 -0.2808 0.2591 -0.4643 +11087TIP3 H187884 7.835 9.653 12.442 1.4254 -0.4899 0.9088 +11087TIP3 H287885 7.886 9.588 12.315 -1.2982 0.6485 -0.8644 +11088TIP3 OH287886 1.272 0.502 13.361 0.0809 0.5236 0.1139 +11088TIP3 H187887 1.216 0.576 13.387 -1.2910 0.0361 -1.2998 +11088TIP3 H287888 1.353 0.543 13.332 -0.0408 1.3532 0.8900 +11089TIP3 OH287889 9.109 1.768 13.558 -0.6124 0.0116 0.0318 +11089TIP3 H187890 9.077 1.852 13.523 1.0444 0.7161 0.1248 +11089TIP3 H287891 9.059 1.756 13.639 -0.7423 1.0134 0.1172 +11090TIP3 OH287892 2.795 1.284 13.858 -0.1583 -0.0781 0.2313 +11090TIP3 H187893 2.888 1.278 13.880 0.0903 3.1045 0.5398 +11090TIP3 H287894 2.750 1.244 13.932 0.8951 -2.2711 -0.2259 +11091TIP3 OH287895 10.916 7.652 11.389 0.4124 -0.0985 0.0624 +11091TIP3 H187896 10.822 7.669 11.377 0.4078 -0.0895 0.1135 +11091TIP3 H287897 10.928 7.646 11.483 0.7302 1.4131 0.1355 +11092TIP3 OH287898 0.929 6.691 11.578 -0.0601 -0.1257 -0.3357 +11092TIP3 H187899 0.958 6.635 11.650 1.2330 0.2384 -0.5417 +11092TIP3 H287900 0.833 6.690 11.583 -0.0441 -1.7240 0.1285 +11093TIP3 OH287901 9.328 7.187 10.508 0.2133 -0.7397 -0.0857 +11093TIP3 H187902 9.242 7.149 10.491 1.2048 -3.1514 -0.1104 +11093TIP3 H287903 9.316 7.281 10.494 -1.8444 -1.2537 -2.4307 +11094TIP3 OH287904 0.446 2.559 7.362 -0.0798 0.4235 -0.4898 +11094TIP3 H187905 0.451 2.654 7.364 -0.2580 0.4225 0.6552 +11094TIP3 H287906 0.534 2.531 7.338 0.5671 0.8515 1.2078 +11095TIP3 OH287907 4.202 0.796 11.513 -0.0711 0.3436 -0.0507 +11095TIP3 H187908 4.160 0.865 11.461 1.4883 1.4055 0.0309 +11095TIP3 H287909 4.163 0.715 11.481 -0.0836 1.0715 -2.0191 +11096TIP3 OH287910 6.223 3.168 8.965 -0.3900 0.3757 -0.4507 +11096TIP3 H187911 6.144 3.114 8.967 0.9005 -1.5993 0.2663 +11096TIP3 H287912 6.294 3.106 8.949 1.6367 1.2483 3.8839 +11097TIP3 OH287913 6.537 5.558 10.195 0.0320 0.7737 -0.1463 +11097TIP3 H187914 6.524 5.607 10.276 -2.6769 -1.8123 1.2118 +11097TIP3 H287915 6.504 5.616 10.126 -0.5915 1.8498 1.0139 +11098TIP3 OH287916 6.060 5.607 11.098 0.2894 0.2108 0.4069 +11098TIP3 H187917 6.012 5.677 11.053 1.2205 1.4462 1.2668 +11098TIP3 H287918 6.136 5.591 11.042 -1.4008 -2.3532 -1.4161 +11099TIP3 OH287919 11.330 7.780 12.713 0.5369 -0.2742 -0.6038 +11099TIP3 H187920 11.404 7.776 12.653 0.3702 0.6727 -0.8814 +11099TIP3 H287921 11.290 7.693 12.706 1.2226 -0.5730 -0.9498 +11100TIP3 OH287922 5.890 8.809 9.622 -0.0280 -0.2507 -0.1013 +11100TIP3 H187923 5.915 8.899 9.642 1.1033 0.3953 -3.6362 +11100TIP3 H287924 5.795 8.813 9.608 -0.2104 0.0496 1.1185 +11101TIP3 OH287925 10.245 7.395 9.880 -0.5784 0.1896 -0.3011 +11101TIP3 H187926 10.301 7.402 9.803 1.9758 1.5427 1.5122 +11101TIP3 H287927 10.182 7.466 9.870 -0.0463 0.5802 -0.9595 +11102TIP3 OH287928 3.568 7.544 11.011 -0.6068 0.3179 -0.6616 +11102TIP3 H187929 3.655 7.539 11.050 -0.3193 0.6408 -1.2444 +11102TIP3 H287930 3.580 7.511 10.922 -1.4485 -1.3894 -0.1870 +11103TIP3 OH287931 6.606 4.160 14.019 -0.8306 0.4512 -0.0610 +11103TIP3 H187932 6.683 4.214 14.000 -0.5553 -0.3218 -1.2398 +11103TIP3 H287933 6.609 4.091 13.953 -2.1597 0.0120 0.3213 +11104TIP3 OH287934 1.544 4.564 13.565 -0.1531 0.3985 -0.0101 +11104TIP3 H187935 1.492 4.486 13.583 2.3858 -1.3456 0.1703 +11104TIP3 H287936 1.569 4.597 13.651 0.4914 0.1834 -0.1108 +11105TIP3 OH287937 6.396 4.103 13.202 -0.0170 -0.5884 0.1411 +11105TIP3 H187938 6.473 4.114 13.146 0.8288 -0.4572 1.3080 +11105TIP3 H287939 6.352 4.027 13.166 0.6373 -0.6532 -0.5610 +11106TIP3 OH287940 10.814 3.311 11.044 -0.1244 0.0270 -0.0265 +11106TIP3 H187941 10.866 3.375 11.093 1.0465 -2.3660 2.1385 +11106TIP3 H287942 10.878 3.259 10.996 -0.9070 -0.3337 -0.7017 +11107TIP3 OH287943 1.710 5.259 10.330 0.0632 0.4850 -0.2449 +11107TIP3 H187944 1.696 5.354 10.331 0.4905 0.5460 0.4872 +11107TIP3 H287945 1.797 5.247 10.367 0.6191 -0.1074 -1.6706 +11108TIP3 OH287946 8.199 9.586 14.434 -0.0188 0.7567 0.1081 +11108TIP3 H187947 8.288 9.589 14.400 0.1391 1.5266 0.5792 +11108TIP3 H287948 8.208 9.598 14.528 -0.4058 -1.9990 0.5726 +11109TIP3 OH287949 2.786 10.190 8.697 -0.3482 -0.1531 0.0665 +11109TIP3 H187950 2.697 10.155 8.704 -0.0522 -1.0721 -0.5652 +11109TIP3 H287951 2.842 10.121 8.732 0.2756 -0.4686 -1.4827 +11110TIP3 OH287952 1.304 5.371 9.437 0.4147 0.2747 0.1753 +11110TIP3 H187953 1.384 5.369 9.385 0.3915 1.7108 0.0434 +11110TIP3 H287954 1.308 5.291 9.490 2.3864 0.7291 0.8227 +11111TIP3 OH287955 5.583 9.541 13.121 -0.3881 -0.3408 -0.3299 +11111TIP3 H187956 5.573 9.614 13.059 -0.5475 0.4257 0.5811 +11111TIP3 H287957 5.663 9.561 13.169 -0.6178 -0.5869 0.1590 +11112TIP3 OH287958 5.316 10.404 10.572 0.1082 -0.1281 0.0163 +11112TIP3 H187959 5.325 10.398 10.667 -0.0382 0.2476 0.0574 +11112TIP3 H287960 5.236 10.454 10.559 -0.8876 -1.7505 -0.3239 +11113TIP3 OH287961 5.559 10.110 12.739 -0.1200 -0.1955 -0.7453 +11113TIP3 H187962 5.622 10.146 12.676 1.0751 1.9069 1.4753 +11113TIP3 H287963 5.601 10.031 12.773 0.7881 0.5151 -0.1749 +11114TIP3 OH287964 9.745 6.368 14.763 0.5831 0.0907 -0.4982 +11114TIP3 H187965 9.757 6.304 14.833 0.3558 0.3103 -0.2592 +11114TIP3 H287966 9.673 6.333 14.710 1.7307 -0.8547 -1.5125 +11115TIP3 OH287967 8.396 5.300 8.189 0.3376 0.2050 0.1352 +11115TIP3 H187968 8.359 5.223 8.146 0.7263 -1.2245 2.2246 +11115TIP3 H287969 8.321 5.358 8.203 -0.7179 -1.4609 1.8690 +11116TIP3 OH287970 2.214 6.281 10.892 -0.3420 -0.2446 -0.3150 +11116TIP3 H187971 2.207 6.189 10.917 -1.3308 0.1824 1.0569 +11116TIP3 H287972 2.298 6.309 10.928 -0.9091 -0.1268 0.9541 +11117TIP3 OH287973 2.700 2.590 7.535 -0.0497 0.7699 -0.3168 +11117TIP3 H187974 2.675 2.658 7.472 0.3955 0.4767 -0.8127 +11117TIP3 H287975 2.664 2.509 7.498 0.4688 0.5535 -0.3490 +11118TIP3 OH287976 10.833 3.610 9.600 -0.2484 1.0061 0.8652 +11118TIP3 H187977 10.922 3.586 9.627 -0.3698 1.0273 1.2858 +11118TIP3 H287978 10.783 3.528 9.608 -0.5070 1.2267 1.6464 +11119TIP3 OH287979 6.657 5.664 14.457 0.1425 0.0157 0.8744 +11119TIP3 H187980 6.598 5.732 14.490 0.2354 -0.3871 1.9117 +11119TIP3 H287981 6.631 5.585 14.504 -0.7900 -0.9958 -1.2037 +11120TIP3 OH287982 3.676 6.445 13.921 0.4309 -0.4403 -0.1689 +11120TIP3 H187983 3.675 6.525 13.974 -1.5694 -0.1163 -0.6292 +11120TIP3 H287984 3.759 6.449 13.873 0.0039 1.8237 -0.8472 +11121TIP3 OH287985 0.384 6.964 11.507 0.2774 -0.0077 0.2490 +11121TIP3 H187986 0.348 7.034 11.452 0.2100 2.1471 2.8219 +11121TIP3 H287987 0.433 7.010 11.576 0.7162 -2.5436 1.7717 +11122TIP3 OH287988 0.048 6.926 9.470 -0.0345 -0.4599 -0.8081 +11122TIP3 H187989 0.036 6.954 9.379 -0.1668 0.6324 -0.4773 +11122TIP3 H287990 0.078 7.005 9.515 1.0116 -1.2364 -0.0959 +11123TIP3 OH287991 0.139 0.532 14.258 0.1968 -0.0685 0.0790 +11123TIP3 H187992 0.143 0.440 14.284 -1.2475 0.0460 0.8404 +11123TIP3 H287993 0.106 0.530 14.168 0.2645 -0.2984 0.0589 +11124TIP3 OH287994 7.928 2.891 9.835 0.6278 -0.0087 0.0397 +11124TIP3 H187995 7.967 2.805 9.824 -1.4556 -1.1263 0.7680 +11124TIP3 H287996 7.948 2.915 9.926 -1.3345 -1.1741 0.8435 +11125TIP3 OH287997 0.102 5.555 8.896 -0.1333 -0.2506 -0.4113 +11125TIP3 H187998 0.168 5.547 8.827 -0.9045 1.4015 -1.4256 +11125TIP3 H287999 0.019 5.558 8.849 -0.6410 1.5339 0.5091 +11126TIP3 OH288000 6.264 10.943 15.171 -0.3034 0.3050 0.1873 +11126TIP3 H188001 6.176 10.909 15.191 -0.4969 1.1092 0.7427 +11126TIP3 H288002 6.275 11.016 15.231 1.1268 -0.3596 0.7695 +11127TIP3 OH288003 10.461 8.107 11.818 -0.3172 -0.0964 0.0535 +11127TIP3 H188004 10.555 8.106 11.838 -0.3759 2.3594 0.7385 +11127TIP3 H288005 10.455 8.062 11.733 1.5252 0.0196 -0.1869 +11128TIP3 OH288006 10.363 7.425 10.178 0.0067 0.2335 -0.0972 +11128TIP3 H188007 10.292 7.360 10.181 -0.2768 0.5670 1.6350 +11128TIP3 H288008 10.328 7.497 10.126 -0.8711 0.3117 0.5854 +11129TIP3 OH288009 11.366 4.114 8.317 0.0711 0.2770 0.5970 +11129TIP3 H188010 11.423 4.078 8.249 1.3446 1.4524 0.9996 +11129TIP3 H288011 11.288 4.059 8.315 1.3969 -1.6829 0.3228 +11130TIP3 OH288012 3.021 3.333 8.210 0.0730 -0.4176 0.3329 +11130TIP3 H188013 2.972 3.415 8.217 -1.6119 -1.4025 0.5903 +11130TIP3 H288014 3.071 3.342 8.129 0.2043 1.0052 0.5482 +11131TIP3 OH288015 4.318 5.264 11.243 0.1702 0.1383 0.4021 +11131TIP3 H188016 4.265 5.186 11.259 0.3946 -0.1503 -0.2251 +11131TIP3 H288017 4.256 5.337 11.251 0.5615 0.2278 4.2622 +11132TIP3 OH288018 6.552 7.001 14.546 0.5513 -0.3398 0.2014 +11132TIP3 H188019 6.585 6.982 14.458 0.3195 -1.1709 0.2809 +11132TIP3 H288020 6.503 6.922 14.570 1.5411 -0.5997 1.5126 +11133TIP3 OH288021 2.437 6.416 8.624 -0.1677 0.6568 -0.0348 +11133TIP3 H188022 2.459 6.323 8.613 2.6585 1.2953 -0.5730 +11133TIP3 H288023 2.491 6.445 8.697 -1.6573 1.7273 0.7004 +11134TIP3 OH288024 1.874 1.228 10.583 0.1607 -0.1803 -0.4416 +11134TIP3 H188025 1.807 1.173 10.543 0.3454 -0.7479 0.0081 +11134TIP3 H288026 1.956 1.200 10.541 -0.0537 1.6486 -2.1932 +11135TIP3 OH288027 5.269 8.683 13.111 0.1949 -0.0263 0.0008 +11135TIP3 H188028 5.335 8.618 13.134 -0.5224 -0.4644 0.8804 +11135TIP3 H288029 5.188 8.633 13.101 -0.3435 0.6997 0.5696 +11136TIP3 OH288030 11.408 0.967 9.576 0.2491 -0.2716 0.5711 +11136TIP3 H188031 11.367 1.054 9.583 -1.4335 -0.9862 0.1192 +11136TIP3 H288032 11.337 0.906 9.594 0.8743 -1.6196 -1.2520 +11137TIP3 OH288033 7.824 8.104 9.171 -0.0441 -0.0428 -0.0762 +11137TIP3 H188034 7.849 8.178 9.116 0.8615 -0.7955 -0.7093 +11137TIP3 H288035 7.733 8.087 9.150 -1.0844 2.4485 1.9039 +11138TIP3 OH288036 0.686 3.621 9.903 -0.2752 0.2677 -0.3277 +11138TIP3 H188037 0.623 3.556 9.873 -0.7626 0.8272 -0.5443 +11138TIP3 H288038 0.664 3.700 9.853 -0.2286 0.8326 0.5332 +11139TIP3 OH288039 11.527 9.754 12.100 -0.3998 -0.2010 0.1549 +11139TIP3 H188040 11.443 9.762 12.055 -0.1841 1.3638 -0.0161 +11139TIP3 H288041 11.578 9.829 12.069 1.1620 -1.2582 0.0512 +11140TIP3 OH288042 3.409 3.520 7.836 0.7237 -0.2592 -0.3012 +11140TIP3 H188043 3.463 3.587 7.878 -0.0551 -0.2872 0.7748 +11140TIP3 H288044 3.453 3.438 7.858 0.0326 -0.3196 0.9658 +11141TIP3 OH288045 4.710 8.604 11.050 -0.5986 -0.5056 -0.1989 +11141TIP3 H188046 4.709 8.508 11.052 0.7803 -0.5354 0.1815 +11141TIP3 H288047 4.710 8.630 11.142 -0.1039 -0.1683 -0.2882 +11142TIP3 OH288048 3.266 10.905 10.336 -0.6196 0.1877 0.2772 +11142TIP3 H188049 3.209 10.831 10.316 -0.7493 0.9036 -2.4354 +11142TIP3 H288050 3.350 10.882 10.295 0.0009 0.6457 1.2513 +11143TIP3 OH288051 0.935 0.443 8.596 1.1059 -0.2240 -0.8156 +11143TIP3 H188052 1.000 0.453 8.526 -0.3524 -0.3051 -2.2348 +11143TIP3 H288053 0.851 0.455 8.553 0.1528 0.0627 1.0131 +11144TIP3 OH288054 2.646 10.843 10.335 -0.6229 -0.3300 -0.0750 +11144TIP3 H188055 2.634 10.811 10.424 -2.1191 -2.0369 -0.8404 +11144TIP3 H288056 2.719 10.906 10.341 -0.5812 -0.5510 2.2814 +11145TIP3 OH288057 0.806 3.479 9.375 0.2270 0.4427 0.1461 +11145TIP3 H188058 0.782 3.420 9.447 -0.9527 -0.5361 -1.0112 +11145TIP3 H288059 0.861 3.425 9.318 -0.3581 0.6563 -0.6210 +11146TIP3 OH288060 10.092 4.212 12.516 0.8198 -1.0280 0.5779 +11146TIP3 H188061 10.040 4.291 12.516 1.4500 -0.5897 2.0405 +11146TIP3 H288062 10.031 4.142 12.541 0.7280 -0.6578 1.4152 +11147TIP3 OH288063 0.942 11.078 15.359 -0.5354 -0.4729 -0.3516 +11147TIP3 H188064 0.968 11.018 15.289 -0.8869 -1.8168 0.6420 +11147TIP3 H288065 1.024 11.113 15.393 -0.3490 -0.0569 -1.2041 +11148TIP3 OH288066 3.818 9.814 10.605 -0.4623 -0.1161 -0.4862 +11148TIP3 H188067 3.900 9.766 10.606 -0.4644 -0.1569 -1.5406 +11148TIP3 H288068 3.829 9.881 10.537 -0.5397 1.2606 0.7882 +11149TIP3 OH288069 2.195 5.080 8.397 0.4970 -0.3315 -0.5657 +11149TIP3 H188070 2.199 5.129 8.315 0.0178 0.2720 -0.2322 +11149TIP3 H288071 2.212 5.145 8.465 1.7339 -0.9722 -0.2144 +11150TIP3 OH288072 1.246 6.569 9.972 0.4981 -0.2294 0.3566 +11150TIP3 H188073 1.212 6.532 10.053 1.3646 -1.0913 0.3457 +11150TIP3 H288074 1.282 6.494 9.924 -1.5608 -0.0635 -1.6714 +11151TIP3 OH288075 7.646 0.273 14.296 0.3932 -0.6436 -0.4699 +11151TIP3 H188076 7.566 0.320 14.318 0.8110 0.3094 -0.9486 +11151TIP3 H288077 7.665 0.222 14.375 -0.3634 -0.4327 -0.1389 +11152TIP3 OH288078 2.955 7.002 15.544 -0.1236 0.3378 -0.0281 +11152TIP3 H188079 2.917 6.944 15.611 -0.5831 0.3140 -0.3021 +11152TIP3 H288080 2.883 7.061 15.521 0.3583 1.0504 0.2853 +11153TIP3 OH288081 7.589 3.912 14.058 -0.0669 0.6570 0.0012 +11153TIP3 H188082 7.542 3.829 14.062 -0.1910 0.7481 0.5243 +11153TIP3 H288083 7.536 3.972 14.111 1.1679 0.4924 1.5012 +11154TIP3 OH288084 6.416 2.974 8.917 -0.0469 0.1658 -0.1693 +11154TIP3 H188085 6.396 2.885 8.946 0.6267 0.1911 0.4142 +11154TIP3 H288086 6.491 2.964 8.859 -0.2840 0.3028 -0.5000 +11155TIP3 OH288087 8.749 8.550 11.562 -0.8735 0.6025 -0.3540 +11155TIP3 H188088 8.838 8.573 11.589 -0.8979 0.7660 -0.4125 +11155TIP3 H288089 8.713 8.631 11.526 -0.8926 0.4246 -0.7386 +11156TIP3 OH288090 0.336 7.437 8.050 0.1864 0.1104 0.1452 +11156TIP3 H188091 0.345 7.424 8.144 1.5261 -1.6036 -0.1680 +11156TIP3 H288092 0.316 7.350 8.015 -0.7939 0.8139 -1.1088 +11157TIP3 OH288093 0.607 9.303 8.379 -0.0826 -0.2015 -0.0734 +11157TIP3 H188094 0.661 9.375 8.412 0.3765 -0.5689 -0.0189 +11157TIP3 H288095 0.571 9.262 8.457 -1.4113 0.7612 -0.1362 +11158TIP3 OH288096 2.796 5.135 12.316 0.2097 -0.1967 0.1673 +11158TIP3 H188097 2.886 5.126 12.285 0.9984 2.9705 1.1930 +11158TIP3 H288098 2.762 5.210 12.267 -0.7709 0.6338 2.0495 +11159TIP3 OH288099 10.814 6.871 11.315 -0.3541 -0.5943 -0.8129 +11159TIP3 H188100 10.757 6.811 11.364 -0.8996 -0.0197 -0.7309 +11159TIP3 H288101 10.884 6.892 11.376 -0.0675 -1.2621 -0.8955 +11160TIP3 OH288102 11.531 1.542 8.663 0.0768 -0.3781 0.0890 +11160TIP3 H188103 11.490 1.622 8.630 -1.1577 -1.7141 -1.8861 +11160TIP3 H288104 11.471 1.511 8.732 0.6425 0.4467 0.9695 +11161TIP3 OH288105 0.397 3.618 10.610 0.7201 -0.2074 -0.3810 +11161TIP3 H188106 0.400 3.555 10.539 -0.7078 -0.0776 -0.5687 +11161TIP3 H288107 0.304 3.633 10.626 0.7508 -2.9788 3.9503 +11162TIP3 OH288108 2.132 2.801 12.997 -0.0726 -0.0276 -0.0940 +11162TIP3 H188109 2.058 2.774 12.943 -0.0016 1.3307 -0.9174 +11162TIP3 H288110 2.097 2.804 13.086 -0.2550 -2.0537 -0.0609 +11163TIP3 OH288111 2.277 10.300 10.459 -0.3725 -0.2513 -0.4817 +11163TIP3 H188112 2.348 10.312 10.396 0.1662 -0.9918 -0.0355 +11163TIP3 H288113 2.254 10.207 10.452 0.6098 -0.6724 1.3436 +11164TIP3 OH288114 1.580 3.384 11.451 0.0888 0.3295 -0.5672 +11164TIP3 H188115 1.517 3.319 11.484 0.1348 -0.4199 -1.8728 +11164TIP3 H288116 1.525 3.451 11.410 0.0965 0.3318 -0.5735 +11165TIP3 OH288117 8.732 5.156 14.363 -0.2292 0.3069 -0.3775 +11165TIP3 H188118 8.764 5.244 14.379 0.4227 0.0979 -0.5127 +11165TIP3 H288119 8.794 5.119 14.300 0.9315 -1.0858 1.4627 +11166TIP3 OH288120 4.654 2.960 9.781 -0.7090 -0.8798 0.2855 +11166TIP3 H188121 4.702 2.999 9.854 -0.5610 0.1076 -0.3130 +11166TIP3 H288122 4.669 2.866 9.790 0.9340 -0.6453 0.4128 +11167TIP3 OH288123 3.199 6.683 9.859 -0.0127 0.0207 0.1008 +11167TIP3 H188124 3.147 6.662 9.936 -0.7486 -1.6986 -0.8194 +11167TIP3 H288125 3.217 6.777 9.867 0.5786 -0.2413 2.7276 +11168TIP3 OH288126 4.195 2.278 11.299 0.4221 0.7731 0.4134 +11168TIP3 H188127 4.232 2.198 11.337 0.0059 0.9074 1.1185 +11168TIP3 H288128 4.106 2.281 11.333 -0.0897 0.7138 -0.8705 +11169TIP3 OH288129 9.794 6.759 13.627 -0.1954 0.6657 -0.7569 +11169TIP3 H188130 9.845 6.727 13.702 -0.3652 -0.9415 -1.2960 +11169TIP3 H288131 9.856 6.760 13.554 0.3440 3.5377 -0.3833 +11170TIP3 OH288132 1.358 4.896 10.339 0.1597 0.0021 -0.1015 +11170TIP3 H188133 1.273 4.905 10.380 0.2397 1.4541 -0.1956 +11170TIP3 H288134 1.407 4.973 10.369 1.9469 -1.5342 1.1300 +11171TIP3 OH288135 10.606 10.606 11.235 0.5992 -0.2342 -0.3623 +11171TIP3 H188136 10.694 10.608 11.198 0.8463 -2.5652 -0.0386 +11171TIP3 H288137 10.562 10.535 11.189 -0.7460 0.1167 0.3104 +11172TIP3 OH288138 8.679 4.112 13.094 -0.2403 -0.3666 0.5751 +11172TIP3 H188139 8.612 4.070 13.148 -1.8792 -0.1262 -1.1866 +11172TIP3 H288140 8.634 4.137 13.014 1.7261 0.8033 -0.2423 +11173TIP3 OH288141 5.984 8.727 8.597 -0.4789 0.0102 0.1560 +11173TIP3 H188142 5.975 8.694 8.507 1.6088 -2.7564 0.8298 +11173TIP3 H288143 5.967 8.651 8.652 2.4252 0.4848 1.9255 +11174TIP3 OH288144 7.619 2.474 13.307 0.2062 0.3169 0.3746 +11174TIP3 H188145 7.567 2.427 13.242 0.2621 0.4217 0.2535 +11174TIP3 H288146 7.622 2.416 13.383 1.8153 -0.6815 -0.4071 +11175TIP3 OH288147 10.587 5.545 9.421 -0.0024 -0.5457 -0.0124 +11175TIP3 H188148 10.611 5.532 9.512 -3.1632 -1.3238 0.8540 +11175TIP3 H288149 10.579 5.640 9.411 1.5171 -0.3884 0.1447 +11176TIP3 OH288150 1.420 3.654 14.137 -0.4357 0.0817 -0.3940 +11176TIP3 H188151 1.353 3.722 14.128 0.2118 0.6863 -0.7815 +11176TIP3 H288152 1.502 3.703 14.147 -0.1926 -0.6305 1.3945 +11177TIP3 OH288153 7.394 0.149 14.720 0.0661 0.1534 -0.1795 +11177TIP3 H188154 7.413 0.221 14.661 -0.3500 0.4879 0.0898 +11177TIP3 H288155 7.454 0.080 14.694 -1.3809 -0.4110 -2.2812 +11178TIP3 OH288156 5.328 4.789 13.048 -0.6956 -0.2616 -0.0080 +11178TIP3 H188157 5.406 4.788 12.992 -0.1163 -1.8973 0.7683 +11178TIP3 H288158 5.258 4.817 12.990 0.1742 -0.3946 -1.1664 +11179TIP3 OH288159 3.379 3.391 11.143 -0.7703 -0.0618 -0.3115 +11179TIP3 H188160 3.424 3.472 11.168 0.1534 -0.3990 -0.8298 +11179TIP3 H288161 3.287 3.417 11.135 -0.4676 0.9799 -0.6140 +11180TIP3 OH288162 2.270 2.729 10.093 -0.2039 -0.2239 0.0438 +11180TIP3 H188163 2.218 2.787 10.038 -1.1638 -0.9232 0.1794 +11180TIP3 H288164 2.247 2.754 10.182 2.6011 2.0570 0.2886 +11181TIP3 OH288165 2.766 4.922 12.781 0.3263 0.5200 0.0592 +11181TIP3 H188166 2.799 5.012 12.781 -1.2299 1.1343 -0.4445 +11181TIP3 H288167 2.790 4.887 12.696 2.4773 -0.1877 0.8984 +11182TIP3 OH288168 3.042 1.057 8.874 -0.8761 0.0665 -0.2235 +11182TIP3 H188169 2.976 0.996 8.841 -0.8416 0.0974 -0.3529 +11182TIP3 H288170 3.118 1.002 8.892 -0.9120 0.0420 -0.1467 +11183TIP3 OH288171 1.899 3.352 10.959 0.2247 -0.1271 -0.5650 +11183TIP3 H188172 1.994 3.341 10.962 0.0553 -1.4600 1.4867 +11183TIP3 H288173 1.877 3.349 10.866 2.0169 -1.4749 -0.9817 +11184TIP3 OH288174 1.148 0.400 13.954 0.0657 -0.5102 0.0128 +11184TIP3 H188175 1.229 0.402 13.903 0.0692 -1.9933 -0.0823 +11184TIP3 H288176 1.172 0.439 14.038 0.6291 -0.0905 -0.3334 +11185TIP3 OH288177 0.827 10.351 9.158 -0.0275 1.2018 -0.1516 +11185TIP3 H188178 0.744 10.357 9.206 0.8431 1.3077 1.3934 +11185TIP3 H288179 0.846 10.257 9.155 -0.1261 1.1879 -0.3936 +11186TIP3 OH288180 2.835 3.179 7.846 -0.3723 -0.3605 0.0924 +11186TIP3 H188181 2.848 3.125 7.768 0.4246 1.1862 -0.9003 +11186TIP3 H288182 2.762 3.237 7.822 0.6341 0.9248 -0.0167 +11187TIP3 OH288183 4.860 10.548 8.681 -0.1550 0.4571 -0.3934 +11187TIP3 H188184 4.915 10.493 8.625 0.5936 0.5993 0.1928 +11187TIP3 H288185 4.901 10.543 8.767 1.6677 4.2043 -0.8508 +11188TIP3 OH288186 10.162 10.115 10.754 0.1374 -0.3381 -1.1947 +11188TIP3 H188187 10.149 10.210 10.751 0.5063 -0.2908 -1.3741 +11188TIP3 H288188 10.102 10.079 10.689 -1.4459 -0.3993 0.2246 +11189TIP3 OH288189 10.642 7.703 8.082 0.3687 0.2764 0.6449 +11189TIP3 H188190 10.579 7.691 8.011 -0.5342 3.2556 0.7871 +11189TIP3 H288191 10.645 7.618 8.126 0.0752 -1.3376 -2.1691 +11190TIP3 OH288192 5.458 9.492 12.367 0.7961 0.6440 0.6095 +11190TIP3 H188193 5.442 9.400 12.344 2.0349 0.8259 -1.1073 +11190TIP3 H288194 5.382 9.516 12.421 0.0147 -1.1237 0.3693 +11191TIP3 OH288195 1.084 5.676 13.206 0.5293 -0.5510 0.1686 +11191TIP3 H188196 1.156 5.691 13.267 1.3704 0.9642 -1.1361 +11191TIP3 H288197 1.008 5.718 13.248 1.2792 1.2037 -0.1540 +11192TIP3 OH288198 2.881 2.245 8.702 0.3704 -0.1557 -0.6947 +11192TIP3 H188199 2.928 2.316 8.658 -0.6787 -0.4129 -2.3093 +11192TIP3 H288200 2.866 2.180 8.633 0.2685 -1.4229 0.4829 +11193TIP3 OH288201 3.411 3.608 8.610 0.2783 -0.3091 -0.5758 +11193TIP3 H188202 3.445 3.687 8.652 0.1829 -0.3161 -0.4849 +11193TIP3 H288203 3.428 3.538 8.673 -2.7240 0.1547 0.8939 +11194TIP3 OH288204 9.237 5.828 13.597 0.1261 -0.4078 0.3533 +11194TIP3 H188205 9.212 5.818 13.505 1.7352 -4.2574 0.1486 +11194TIP3 H288206 9.227 5.922 13.614 -5.4650 -0.1810 -2.0806 +11195TIP3 OH288207 4.199 7.719 12.745 0.1950 -0.1327 -0.0640 +11195TIP3 H188208 4.199 7.625 12.765 0.7810 0.0966 1.0453 +11195TIP3 H288209 4.214 7.762 12.829 -1.0277 1.0051 -0.3966 +11196TIP3 OH288210 3.135 3.860 9.404 -0.3217 0.6077 -0.2575 +11196TIP3 H188211 3.187 3.873 9.324 -0.6032 -0.6652 -0.6666 +11196TIP3 H288212 3.200 3.839 9.471 -0.1959 0.2014 -0.5005 +11197TIP3 OH288213 8.245 6.537 9.719 0.4345 -0.1595 -0.0971 +11197TIP3 H188214 8.168 6.569 9.766 1.2896 2.3426 -0.2475 +11197TIP3 H288215 8.211 6.500 9.638 -0.6341 0.7310 -0.0702 +11198TIP3 OH288216 6.189 5.484 12.231 0.6962 -0.0051 -0.1270 +11198TIP3 H188217 6.147 5.424 12.169 -0.7523 0.4999 0.3274 +11198TIP3 H288218 6.129 5.488 12.305 3.2407 -2.0789 2.2620 +11199TIP3 OH288219 10.564 5.750 9.862 0.2754 0.2168 -0.5223 +11199TIP3 H188220 10.599 5.785 9.944 0.2665 -0.6252 -0.1483 +11199TIP3 H288221 10.512 5.821 9.826 0.5439 0.7072 0.0444 +11200TIP3 OH288222 9.288 1.707 10.500 0.3009 0.2962 -0.6697 +11200TIP3 H188223 9.330 1.639 10.447 2.2707 -1.0006 2.2789 +11200TIP3 H288224 9.357 1.772 10.513 -0.1398 0.5784 0.2753 +11201TIP3 OH288225 9.384 7.500 14.237 0.0766 0.0194 -0.1676 +11201TIP3 H188226 9.448 7.438 14.202 0.4986 -0.3444 1.1571 +11201TIP3 H288227 9.419 7.523 14.324 -1.3374 0.2102 0.3740 +11202TIP3 OH288228 1.557 7.950 9.254 0.4685 -0.4794 0.5775 +11202TIP3 H188229 1.518 7.885 9.195 0.6066 0.3341 -0.4414 +11202TIP3 H288230 1.595 7.898 9.325 0.6173 -1.5221 -0.2399 +11203TIP3 OH288231 11.592 10.663 7.927 -0.5389 0.2033 0.2222 +11203TIP3 H188232 11.557 10.668 8.015 -0.4867 -2.1220 0.4318 +11203TIP3 H288233 11.562 10.744 7.884 -1.6076 0.7800 1.9671 +11204TIP3 OH288234 2.651 10.511 9.076 0.0952 -0.1181 -0.7692 +11204TIP3 H188235 2.614 10.576 9.015 0.0812 0.9861 0.3695 +11204TIP3 H288236 2.731 10.552 9.109 1.1012 -1.4986 -1.4309 +11205TIP3 OH288237 11.524 9.069 13.934 -0.4502 -0.1275 0.0296 +11205TIP3 H188238 11.503 9.133 13.866 -0.5627 1.2655 1.3210 +11205TIP3 H288239 11.443 9.060 13.985 0.6529 1.9468 2.3773 +11206TIP3 OH288240 10.767 6.254 14.298 0.1545 -0.5946 -0.7004 +11206TIP3 H188241 10.858 6.270 14.272 -0.2577 0.4255 -1.6066 +11206TIP3 H288242 10.725 6.339 14.289 -0.4380 -0.5764 1.7274 +11207TIP3 OH288243 1.824 0.024 13.859 0.3404 0.3232 -0.0239 +11207TIP3 H188244 1.872 -0.023 13.791 1.6240 2.0504 -0.3719 +11207TIP3 H288245 1.734 0.027 13.827 0.3260 -1.3708 -0.2404 +11208TIP3 OH288246 0.673 3.562 13.852 0.3943 0.8778 0.2319 +11208TIP3 H188247 0.594 3.610 13.832 0.7923 1.6576 0.5001 +11208TIP3 H288248 0.643 3.472 13.870 -0.2908 0.8841 -0.7934 +11209TIP3 OH288249 9.791 0.810 8.506 0.6588 0.2175 0.4300 +11209TIP3 H188250 9.836 0.851 8.580 -0.2008 -0.6713 1.4922 +11209TIP3 H288251 9.781 0.880 8.442 1.8093 0.9075 0.9643 +11210TIP3 OH288252 8.585 5.077 11.618 -0.2008 -0.1278 -0.2413 +11210TIP3 H188253 8.599 5.065 11.712 -0.1311 -1.3193 -0.3810 +11210TIP3 H288254 8.530 5.155 11.612 -2.3061 -1.3948 0.9815 +11211TIP3 OH288255 4.826 4.769 12.129 0.1393 0.2349 0.0808 +11211TIP3 H188256 4.861 4.696 12.078 0.9846 1.0550 -0.5457 +11211TIP3 H288257 4.732 4.769 12.108 0.4097 0.3293 -1.2040 +11212TIP3 OH288258 3.679 3.182 9.346 -0.0586 -0.1960 0.2188 +11212TIP3 H188259 3.674 3.087 9.337 2.1866 -0.1641 -4.0805 +11212TIP3 H288260 3.592 3.213 9.322 -0.5620 -1.1502 0.7862 +11213TIP3 OH288261 8.494 1.175 12.271 -0.2408 0.0101 -0.1819 +11213TIP3 H188262 8.434 1.104 12.294 0.9318 -0.9500 -0.0140 +11213TIP3 H288263 8.574 1.131 12.245 0.1655 1.2581 -1.1136 +11214TIP3 OH288264 1.301 3.618 12.685 0.5221 -0.0357 0.0863 +11214TIP3 H188265 1.323 3.526 12.673 -1.1416 -0.5652 0.7306 +11214TIP3 H288266 1.294 3.629 12.780 -0.9568 0.3025 -0.0383 +11215TIP3 OH288267 8.300 6.560 11.139 -0.5981 -0.0973 -0.0798 +11215TIP3 H188268 8.268 6.648 11.118 1.8363 1.5755 2.3850 +11215TIP3 H288269 8.230 6.520 11.191 -1.9838 0.0677 -1.7339 +11216TIP3 OH288270 9.928 8.711 13.049 -0.3619 -0.2596 -0.3770 +11216TIP3 H188271 9.919 8.759 13.132 -0.9778 -1.5719 0.3526 +11216TIP3 H288272 9.967 8.774 12.989 -0.4211 0.9044 0.7576 +11217TIP3 OH288273 9.908 7.676 11.086 -0.5098 0.2240 0.0437 +11217TIP3 H188274 9.961 7.752 11.062 0.0863 -0.2883 -0.2955 +11217TIP3 H288275 9.968 7.602 11.078 -1.3763 -0.4120 -0.6726 +11218TIP3 OH288276 7.910 2.111 11.598 0.5071 0.4182 -0.2667 +11218TIP3 H188277 7.962 2.129 11.676 -0.3403 0.4057 0.3223 +11218TIP3 H288278 7.912 2.194 11.549 1.6665 0.1960 -0.6299 +11219TIP3 OH288279 5.041 1.426 8.324 -0.1195 0.0193 -1.0606 +11219TIP3 H188280 5.120 1.378 8.348 0.2194 0.8252 -0.5287 +11219TIP3 H288281 4.969 1.368 8.349 0.2732 -0.0415 -0.0133 +11220TIP3 OH288282 1.526 3.553 8.488 0.1723 -0.2681 0.0234 +11220TIP3 H188283 1.454 3.524 8.544 -0.1911 1.8359 0.7251 +11220TIP3 H288284 1.575 3.615 8.542 2.1481 -1.1384 -0.6757 +11221TIP3 OH288285 4.145 6.997 11.101 0.2197 0.1302 0.0762 +11221TIP3 H188286 4.205 6.922 11.101 0.3869 0.2502 1.0467 +11221TIP3 H288287 4.068 6.967 11.148 -0.0296 0.3248 -0.2063 +11222TIP3 OH288288 10.613 1.076 11.066 0.9265 0.0526 -0.0834 +11222TIP3 H188289 10.545 1.122 11.017 2.0180 -0.3331 -2.0953 +11222TIP3 H288290 10.686 1.138 11.069 0.8811 0.0608 1.0938 +11223TIP3 OH288291 5.292 4.844 13.969 0.2293 -0.0320 -0.1051 +11223TIP3 H188292 5.240 4.920 13.996 0.5520 0.3781 -0.6178 +11223TIP3 H288293 5.378 4.880 13.949 0.2785 -0.4743 -0.7175 +11224TIP3 OH288294 5.579 0.175 13.500 -0.8601 0.3215 0.2399 +11224TIP3 H188295 5.500 0.229 13.507 -0.3176 1.2354 -0.4165 +11224TIP3 H288296 5.610 0.167 13.591 -1.5088 0.2501 0.4586 +11225TIP3 OH288297 9.393 4.145 10.052 0.4923 0.4845 0.5849 +11225TIP3 H188298 9.441 4.079 10.002 -0.1951 1.0003 -0.8218 +11225TIP3 H288299 9.419 4.229 10.013 -1.2322 0.8034 0.0336 +11226TIP3 OH288300 2.917 7.097 9.558 0.0029 -0.6707 0.1532 +11226TIP3 H188301 3.011 7.112 9.569 0.4185 -1.1635 -2.0712 +11226TIP3 H288302 2.894 7.144 9.478 -2.3504 1.8674 2.1409 +11227TIP3 OH288303 10.168 3.979 12.264 0.5368 -0.3417 0.3700 +11227TIP3 H188304 10.230 3.982 12.191 0.5920 0.5441 0.4513 +11227TIP3 H288305 10.108 4.052 12.249 -0.0162 -0.7098 0.7201 +11228TIP3 OH288306 4.909 0.788 10.692 0.0152 -0.1728 0.9191 +11228TIP3 H188307 4.838 0.840 10.654 0.2083 -0.7851 -0.3510 +11228TIP3 H288308 4.927 0.721 10.626 0.4780 -1.2058 2.0577 +11229TIP3 OH288309 1.170 4.932 14.269 0.0923 0.7096 -0.8568 +11229TIP3 H188310 1.254 4.888 14.261 0.7166 1.2645 1.6872 +11229TIP3 H288311 1.162 4.952 14.363 -2.6995 1.0112 -1.0607 +11230TIP3 OH288312 0.759 5.652 8.728 -0.0422 -0.3443 0.7155 +11230TIP3 H188313 0.789 5.577 8.677 0.0772 0.5236 -0.5516 +11230TIP3 H288314 0.706 5.615 8.798 -1.1278 -1.5314 -0.6840 +11231TIP3 OH288315 2.984 7.551 9.278 -0.4735 0.4305 -0.1111 +11231TIP3 H188316 3.056 7.542 9.215 0.8267 1.0654 1.2230 +11231TIP3 H288317 2.921 7.608 9.233 -0.8287 -1.2137 -1.8293 +11232TIP3 OH288318 11.474 1.757 12.193 0.1634 -0.1006 0.1279 +11232TIP3 H188319 11.436 1.711 12.268 0.0681 1.7044 1.2448 +11232TIP3 H288320 11.407 1.751 12.124 -0.4525 -0.3718 0.7415 +11233TIP3 OH288321 2.404 4.510 18.238 -0.3905 -0.7040 0.1081 +11233TIP3 H188322 2.388 4.529 18.331 -1.3575 -1.6124 0.1515 +11233TIP3 H288323 2.455 4.584 18.207 -1.6133 0.5450 0.9241 +11234TIP3 OH288324 2.895 6.679 11.783 0.2190 0.2694 -0.0440 +11234TIP3 H188325 2.951 6.719 11.716 0.8817 0.6387 0.7135 +11234TIP3 H288326 2.950 6.675 11.861 -0.6385 0.1239 0.5689 +11235TIP3 OH288327 5.803 7.765 12.697 0.3929 0.4226 0.3090 +11235TIP3 H188328 5.734 7.799 12.641 2.3500 2.0019 -1.3324 +11235TIP3 H288329 5.795 7.815 12.779 -1.5303 -0.7970 0.9217 +11236TIP3 OH288330 1.272 5.344 12.804 -0.2294 0.1171 -0.4160 +11236TIP3 H188331 1.218 5.284 12.754 1.9591 -1.9697 -0.4931 +11236TIP3 H288332 1.240 5.337 12.894 1.0675 -2.6901 -0.0740 +11237TIP3 OH288333 2.553 0.824 11.674 -0.6403 -0.4066 -0.6019 +11237TIP3 H188334 2.606 0.811 11.595 -0.0060 1.2120 -0.4909 +11237TIP3 H288335 2.603 0.781 11.743 -1.4032 -2.1939 -1.1144 +11238TIP3 OH288336 0.049 3.364 9.875 0.2754 -0.0745 0.3629 +11238TIP3 H188337 -0.039 3.375 9.838 -0.1012 -0.8792 1.0086 +11238TIP3 H288338 0.083 3.453 9.881 -0.9977 0.3761 1.3278 +11239TIP3 OH288339 0.409 5.155 19.092 0.3740 -0.7698 -0.3470 +11239TIP3 H188340 0.343 5.153 19.161 0.4270 0.3529 -0.2432 +11239TIP3 H288341 0.360 5.141 19.011 -0.4497 2.5532 -0.5517 +11240TIP3 OH288342 8.207 1.387 14.298 0.0801 -0.4804 0.1581 +11240TIP3 H188343 8.160 1.463 14.265 1.6165 0.0034 -1.0026 +11240TIP3 H288344 8.144 1.316 14.294 -0.8905 0.3881 -0.2720 +11241TIP3 OH288345 0.107 10.666 11.230 0.3900 0.0881 -0.0725 +11241TIP3 H188346 0.187 10.715 11.243 0.4036 0.3536 -1.0246 +11241TIP3 H288347 0.099 10.658 11.134 -0.5970 -0.1243 0.0117 +11242TIP3 OH288348 0.324 6.420 11.785 -0.2721 -0.0200 -0.1374 +11242TIP3 H188349 0.293 6.498 11.830 0.8156 0.5541 -0.3382 +11242TIP3 H288350 0.314 6.349 11.849 -0.0514 0.5280 0.5133 +11243TIP3 OH288351 10.571 4.322 11.797 -0.5726 -0.1824 0.0135 +11243TIP3 H188352 10.528 4.369 11.726 1.1477 -0.9143 -1.6285 +11243TIP3 H288353 10.632 4.386 11.834 -0.7823 -0.0792 0.1782 +11244TIP3 OH288354 3.162 9.575 8.770 0.5302 -0.8013 -0.2145 +11244TIP3 H188355 3.126 9.608 8.852 0.3888 0.2751 -0.6937 +11244TIP3 H288356 3.245 9.535 8.795 0.2319 -0.9691 0.5265 +11245TIP3 OH288357 1.431 2.571 9.363 -0.0970 0.2320 0.6896 +11245TIP3 H188358 1.426 2.591 9.269 1.4133 -1.0053 0.3100 +11245TIP3 H288359 1.478 2.645 9.400 -1.0164 0.9061 0.5562 +11246TIP3 OH288360 7.335 8.888 9.385 -0.3003 -0.1446 0.3103 +11246TIP3 H188361 7.378 8.857 9.305 -1.7502 1.8329 -1.3503 +11246TIP3 H288362 7.299 8.809 9.425 0.5185 -1.1989 -0.9573 +11247TIP3 OH288363 5.953 9.773 11.857 0.1931 0.4376 -0.6269 +11247TIP3 H188364 5.928 9.853 11.904 -1.2613 -0.4388 0.1878 +11247TIP3 H288365 6.032 9.743 11.902 0.5093 1.1793 -0.6683 +11248TIP3 OH288366 9.911 3.004 9.967 -0.2170 0.1142 0.1563 +11248TIP3 H188367 9.933 3.047 10.050 0.2484 -2.1300 1.2760 +11248TIP3 H288368 9.946 3.062 9.900 2.7455 0.2618 1.6568 +11249TIP3 OH288369 5.215 0.895 2.563 -0.3245 0.3800 0.0461 +11249TIP3 H188370 5.156 0.877 2.489 1.6751 1.4999 -1.9610 +11249TIP3 H288371 5.227 0.990 2.561 -0.4978 0.4739 2.0940 +11250TIP3 OH288372 1.974 11.396 8.649 0.1609 -0.4555 -0.3923 +11250TIP3 H188373 1.901 11.405 8.711 -0.2192 -0.3712 -0.8470 +11250TIP3 H288374 1.962 11.309 8.610 0.4882 -0.5715 -0.2331 +11251TIP3 OH288375 3.895 4.413 13.300 0.5087 0.1331 0.0394 +11251TIP3 H188376 3.913 4.350 13.230 2.0114 -0.2136 0.6960 +11251TIP3 H288377 3.968 4.475 13.296 -0.0244 0.8147 0.5360 +11252TIP3 OH288378 8.860 7.299 14.732 0.4441 0.2188 0.2076 +11252TIP3 H188379 8.872 7.216 14.778 1.3726 0.8371 1.1449 +11252TIP3 H288380 8.903 7.286 14.648 0.0634 -0.4340 0.1073 +11253TIP3 OH288381 8.035 2.114 10.516 -0.1993 -0.0953 0.2389 +11253TIP3 H188382 8.058 2.021 10.512 0.4453 0.0925 -0.9266 +11253TIP3 H288383 7.981 2.122 10.595 0.9150 -1.1884 1.1506 +11254TIP3 OH288384 0.364 10.152 11.085 0.3869 0.0485 -0.1128 +11254TIP3 H188385 0.414 10.228 11.117 0.5379 -0.1542 0.1397 +11254TIP3 H288386 0.285 10.189 11.046 0.4316 0.3298 0.0669 +11255TIP3 OH288387 1.837 2.701 9.679 -0.4841 0.5485 0.1039 +11255TIP3 H188388 1.826 2.640 9.606 -0.7390 -0.7945 1.2155 +11255TIP3 H288389 1.751 2.702 9.722 -0.0875 0.6105 0.9093 +11256TIP3 OH288390 1.172 2.954 10.689 0.6247 0.3894 0.1455 +11256TIP3 H188391 1.166 2.867 10.649 1.1316 -0.0675 1.0234 +11256TIP3 H288392 1.255 2.990 10.658 0.3838 0.5887 -0.2703 +11257TIP3 OH288393 10.240 10.633 8.735 0.0469 0.2006 1.0406 +11257TIP3 H188394 10.150 10.631 8.767 -0.2160 -2.0338 0.3653 +11257TIP3 H288395 10.260 10.542 8.713 2.9137 0.3978 2.3006 +11258TIP3 OH288396 7.219 0.323 12.327 0.3221 0.0297 -0.3377 +11258TIP3 H188397 7.142 0.281 12.291 0.9339 -0.6480 -0.8826 +11258TIP3 H288398 7.208 0.316 12.422 -0.6612 0.6558 -0.3987 +11259TIP3 OH288399 6.599 0.620 9.970 -0.0447 -0.1045 0.5898 +11259TIP3 H188400 6.603 0.688 9.903 -0.6244 -0.0774 0.5758 +11259TIP3 H288401 6.507 0.619 9.998 0.2340 0.0302 1.5375 +11260TIP3 OH288402 1.655 9.205 7.431 -0.8830 -0.1013 0.2726 +11260TIP3 H188403 1.723 9.196 7.498 -2.1608 -0.1419 1.6232 +11260TIP3 H288404 1.573 9.209 7.481 -1.8546 0.2087 -1.2891 +11261TIP3 OH288405 7.237 10.416 7.783 0.3944 0.1162 -0.3327 +11261TIP3 H188406 7.307 10.417 7.848 0.2307 0.3893 -0.1538 +11261TIP3 H288407 7.282 10.418 7.699 0.6009 0.7246 -0.2155 +11262TIP3 OH288408 4.760 7.316 11.099 -0.1967 -0.3533 0.4660 +11262TIP3 H188409 4.762 7.410 11.115 0.0614 -0.2418 -0.1829 +11262TIP3 H288410 4.764 7.276 11.186 1.7500 0.2197 0.6887 +11263TIP3 OH288411 9.769 2.105 10.886 -0.3339 0.2633 0.0580 +11263TIP3 H188412 9.860 2.131 10.899 0.1269 -0.6034 -1.1907 +11263TIP3 H288413 9.768 2.012 10.908 -1.1833 0.5202 1.1566 +11264TIP3 OH288414 7.290 0.871 10.846 0.5704 -0.0816 0.2025 +11264TIP3 H188415 7.253 0.859 10.758 -1.0472 -0.2872 0.8747 +11264TIP3 H288416 7.289 0.965 10.860 1.3997 0.0011 -0.2076 +11265TIP3 OH288417 0.528 4.531 9.975 -0.1519 -0.7161 0.3797 +11265TIP3 H188418 0.595 4.475 9.935 -0.0430 -0.5681 0.3527 +11265TIP3 H288419 0.578 4.601 10.016 -0.4133 1.6652 -2.9978 +11266TIP3 OH288420 1.275 8.513 10.988 -0.4644 0.1686 0.0022 +11266TIP3 H188421 1.197 8.462 11.008 0.0173 -1.2294 -1.5090 +11266TIP3 H288422 1.248 8.604 11.004 -1.7463 -0.4217 1.4593 +11267TIP3 OH288423 11.414 4.476 13.171 -0.5889 0.4537 -0.2152 +11267TIP3 H188424 11.433 4.452 13.080 -2.6593 0.2631 -0.6509 +11267TIP3 H288425 11.432 4.396 13.221 0.0934 0.4133 -0.5127 +11268TIP3 OH288426 3.304 4.765 8.812 -0.1421 -0.0201 0.0209 +11268TIP3 H188427 3.313 4.827 8.885 1.4248 0.9941 -0.9817 +11268TIP3 H288428 3.391 4.726 8.802 -0.5124 -0.6697 -0.8662 +11269TIP3 OH288429 1.262 10.386 11.562 0.3297 -0.2348 0.3829 +11269TIP3 H188430 1.175 10.404 11.526 -0.1580 0.3644 1.7907 +11269TIP3 H288431 1.261 10.292 11.579 -0.2271 -0.1623 0.8014 +11270TIP3 OH288432 1.801 6.680 8.842 -0.0703 0.4139 -0.2000 +11270TIP3 H188433 1.813 6.728 8.924 -1.8360 -1.8192 1.5210 +11270TIP3 H288434 1.801 6.747 8.774 -0.3804 2.5802 1.8107 +11271TIP3 OH288435 8.231 3.539 14.803 0.1741 -0.1430 0.6879 +11271TIP3 H188436 8.228 3.455 14.849 -1.0683 0.2459 1.3837 +11271TIP3 H288437 8.274 3.598 14.866 1.2304 -0.2840 0.1209 +11272TIP3 OH288438 6.871 5.722 8.608 -0.0211 0.1753 0.3889 +11272TIP3 H188439 6.827 5.661 8.547 -0.5682 -0.3548 1.2904 +11272TIP3 H288440 6.813 5.798 8.611 -0.4030 -0.1270 0.8422 +11273TIP3 OH288441 3.271 6.602 11.150 -0.0463 0.0312 0.1941 +11273TIP3 H188442 3.319 6.633 11.073 0.2701 0.2224 0.4658 +11273TIP3 H288443 3.294 6.510 11.158 0.5313 0.1976 0.5079 +11274TIP3 OH288444 7.570 10.402 12.433 0.0775 -0.2891 0.1290 +11274TIP3 H188445 7.585 10.451 12.352 -2.3530 -1.0420 -0.8536 +11274TIP3 H288446 7.476 10.408 12.448 0.0509 -2.5970 1.3196 +11275TIP3 OH288447 11.127 6.204 11.814 0.5225 -0.3947 -0.1956 +11275TIP3 H188448 11.127 6.154 11.732 -1.8568 0.6503 -0.9085 +11275TIP3 H288449 11.076 6.150 11.875 -0.8477 0.4581 -0.5482 +11276TIP3 OH288450 1.160 2.159 10.011 0.1533 0.1478 -0.3210 +11276TIP3 H188451 1.229 2.103 9.973 1.1201 0.2991 1.1528 +11276TIP3 H288452 1.194 2.248 10.002 1.2107 0.1047 2.3096 +11277TIP3 OH288453 2.135 0.634 11.756 -0.0624 -0.0669 0.6509 +11277TIP3 H188454 2.122 0.546 11.719 1.0906 -0.6225 1.4822 +11277TIP3 H288455 2.046 0.667 11.770 -0.5314 -0.2884 -1.4657 +11278TIP3 OH288456 6.347 2.344 11.236 -0.1119 -0.0511 -0.0530 +11278TIP3 H188457 6.405 2.338 11.312 -0.6704 -1.7019 0.2829 +11278TIP3 H288458 6.335 2.438 11.223 1.6365 0.3036 0.6154 +11279TIP3 OH288459 7.990 2.280 14.160 -0.6250 0.0925 -0.5996 +11279TIP3 H188460 7.903 2.319 14.172 -0.4384 1.2076 -2.5041 +11279TIP3 H288461 8.024 2.321 14.081 2.0287 0.3539 0.5655 +11280TIP3 OH288462 6.504 8.510 13.680 0.4601 0.4145 0.2283 +11280TIP3 H188463 6.449 8.521 13.602 -0.4883 -1.7051 0.5352 +11280TIP3 H288464 6.591 8.492 13.644 -0.5113 -3.7118 -0.6319 +11281TIP3 OH288465 10.174 9.429 13.821 -0.2103 -0.3812 0.1827 +11281TIP3 H188466 10.260 9.471 13.817 -0.8963 1.0141 -0.6768 +11281TIP3 H288467 10.144 9.429 13.730 -1.2560 -0.5303 0.5249 +11282TIP3 OH288468 9.993 9.774 14.460 0.3053 -0.4369 -0.5859 +11282TIP3 H188469 10.040 9.723 14.394 1.1690 0.9523 -1.0977 +11282TIP3 H288470 9.901 9.766 14.435 0.5923 -0.2036 -1.7862 +11283TIP3 OH288471 1.987 2.031 7.843 0.4028 0.4469 0.9899 +11283TIP3 H188472 1.917 2.081 7.885 0.0887 -1.0684 2.3569 +11283TIP3 H288473 2.024 2.092 7.779 -0.5325 2.1124 1.9514 +11284TIP3 OH288474 3.890 6.113 11.264 -0.2196 0.0271 -0.2857 +11284TIP3 H188475 3.814 6.171 11.261 -0.1315 0.0927 -1.7870 +11284TIP3 H288476 3.861 6.033 11.220 0.9404 0.5309 -2.0620 +11285TIP3 OH288477 5.725 3.157 8.592 0.2244 0.2495 0.2586 +11285TIP3 H188478 5.787 3.180 8.661 -0.4748 0.5760 0.7950 +11285TIP3 H288479 5.649 3.213 8.609 0.4937 1.2039 -1.4880 +11286TIP3 OH288480 7.989 0.857 13.905 -0.2887 0.4823 0.3564 +11286TIP3 H188481 8.060 0.807 13.945 0.3544 -0.9806 -2.3590 +11286TIP3 H288482 7.910 0.805 13.921 -0.2579 0.5638 0.7841 +11287TIP3 OH288483 10.263 4.181 13.823 -0.5934 -0.4004 -0.0266 +11287TIP3 H188484 10.254 4.135 13.739 -2.0499 -1.3504 0.5846 +11287TIP3 H288485 10.173 4.207 13.844 -0.0620 0.9199 0.6575 +11288TIP3 OH288486 10.951 6.613 10.496 0.2362 -0.1087 -0.3644 +11288TIP3 H188487 10.890 6.674 10.536 1.2007 0.6868 -0.0780 +11288TIP3 H288488 10.981 6.557 10.568 -0.8613 -1.1387 -0.6756 +11289TIP3 OH288489 2.044 2.199 7.645 0.0543 -0.0013 -0.0257 +11289TIP3 H188490 2.098 2.140 7.592 -1.8238 -1.2511 -0.6590 +11289TIP3 H288491 1.989 2.245 7.582 -1.0644 -0.3073 0.6883 +11290TIP3 OH288492 7.311 2.145 10.208 0.0080 -0.6798 0.4096 +11290TIP3 H188493 7.325 2.050 10.207 2.8948 -0.3619 -1.3117 +11290TIP3 H288494 7.312 2.171 10.116 1.0243 1.1725 0.8745 +11291TIP3 OH288495 10.332 5.987 14.036 -0.7961 0.3699 0.3608 +11291TIP3 H188496 10.404 6.042 14.006 0.0018 -0.4961 0.6376 +11291TIP3 H288497 10.297 6.033 14.112 1.0612 -0.3772 1.7320 +11292TIP3 OH288498 3.094 5.606 9.391 -0.6383 -0.3150 0.4023 +11292TIP3 H188499 2.998 5.608 9.391 -0.6490 -0.4078 -0.4890 +11292TIP3 H288500 3.115 5.521 9.428 -0.9551 -1.0613 -1.0406 +11293TIP3 OH288501 2.990 9.716 12.533 0.4415 -0.8819 0.5387 +11293TIP3 H188502 2.936 9.643 12.565 1.4153 -1.1200 1.7123 +11293TIP3 H288503 2.959 9.792 12.582 -2.0480 0.0410 -2.1996 +11294TIP3 OH288504 3.987 9.456 14.095 0.5559 0.3628 -0.1793 +11294TIP3 H188505 3.898 9.428 14.077 0.1553 1.7851 -0.5163 +11294TIP3 H288506 4.001 9.433 14.187 -0.8792 1.8911 0.4683 +11295TIP3 OH288507 2.238 2.750 10.348 0.3739 -0.1634 0.4339 +11295TIP3 H188508 2.289 2.710 10.419 -0.1666 1.3648 1.7372 +11295TIP3 H288509 2.148 2.724 10.366 0.0774 1.2002 1.0308 +11296TIP3 OH288510 10.588 11.154 14.853 0.0238 -0.0588 -0.8796 +11296TIP3 H188511 10.624 11.196 14.774 -0.7191 1.9651 -0.1893 +11296TIP3 H288512 10.632 11.197 14.926 -0.7904 -0.4709 -0.1239 +11297TIP3 OH288513 3.857 3.344 8.081 -0.1757 -0.0578 0.2040 +11297TIP3 H188514 3.792 3.274 8.078 0.3655 -0.6415 1.3884 +11297TIP3 H288515 3.939 3.302 8.056 0.0245 0.3055 0.2409 +11298TIP3 OH288516 4.303 10.021 10.540 -0.2912 -0.1518 0.1641 +11298TIP3 H188517 4.352 10.098 10.569 -1.0361 0.2177 0.4697 +11298TIP3 H288518 4.340 10.000 10.454 0.9561 -0.3813 0.7347 +11299TIP3 OH288519 3.651 2.226 13.236 0.2239 -0.0594 -0.0996 +11299TIP3 H188520 3.644 2.253 13.328 -1.5324 0.6316 -0.3893 +11299TIP3 H288521 3.655 2.130 13.239 -1.2925 -0.1396 0.6861 +11300TIP3 OH288522 1.381 1.704 14.515 0.5789 0.1676 0.6505 +11300TIP3 H188523 1.356 1.796 14.508 0.7684 0.2651 1.2024 +11300TIP3 H288524 1.314 1.657 14.465 1.4041 0.7349 -1.0858 +11301TIP3 OH288525 2.960 3.860 11.890 -0.1030 0.3113 0.3881 +11301TIP3 H188526 3.001 3.900 11.967 0.4353 -1.9169 1.3517 +11301TIP3 H288527 3.031 3.816 11.844 -0.4837 1.2989 -1.2305 +11302TIP3 OH288528 2.973 4.418 11.333 -0.6282 0.7839 -0.0939 +11302TIP3 H188529 2.992 4.348 11.395 -2.9153 0.8091 0.7232 +11302TIP3 H288530 2.934 4.374 11.258 -0.1012 1.0052 -0.5123 +11303TIP3 OH288531 5.973 10.122 8.486 0.0132 -0.0638 -0.0586 +11303TIP3 H188532 5.896 10.166 8.450 0.0073 1.0710 1.2176 +11303TIP3 H288533 6.012 10.075 8.413 -0.9591 0.7115 -1.0960 +11304TIP3 OH288534 3.854 9.487 13.649 0.0102 -0.1742 0.0119 +11304TIP3 H188535 3.947 9.468 13.636 0.8536 1.0493 3.2064 +11304TIP3 H288536 3.850 9.527 13.736 -3.3411 1.2233 -0.6373 +11305TIP3 OH288537 7.105 3.374 9.207 -0.1233 0.1615 -0.8311 +11305TIP3 H188538 7.179 3.348 9.262 -0.9683 0.8742 0.7239 +11305TIP3 H288539 7.118 3.328 9.125 0.5442 -1.9840 0.4046 +11306TIP3 OH288540 1.299 3.335 7.469 -0.1515 -0.0663 0.1237 +11306TIP3 H188541 1.226 3.375 7.422 0.2903 1.3089 0.5649 +11306TIP3 H288542 1.258 3.290 7.543 -0.5763 0.4278 0.1937 +11307TIP3 OH288543 4.019 4.202 10.173 -0.1664 0.1792 0.3786 +11307TIP3 H188544 3.936 4.236 10.141 0.5355 0.9213 -0.7337 +11307TIP3 H288545 4.025 4.114 10.137 -0.8292 -0.1747 1.1282 +11308TIP3 OH288546 0.030 7.325 12.119 -0.0750 0.1182 -0.3866 +11308TIP3 H188547 0.027 7.261 12.048 -1.6151 1.0622 -1.2316 +11308TIP3 H288548 -0.030 7.290 12.185 -1.6701 1.0919 -1.2615 +11309TIP3 OH288549 7.684 5.200 13.064 0.4369 0.2963 -0.4978 +11309TIP3 H188550 7.637 5.127 13.104 1.8453 -0.0436 0.6362 +11309TIP3 H288551 7.683 5.181 12.970 -2.4218 0.7812 -0.6538 +11310TIP3 OH288552 2.383 2.918 11.024 -1.0247 -0.6421 -0.1850 +11310TIP3 H188553 2.373 2.925 10.929 -0.1150 -2.5978 -0.4794 +11310TIP3 H288554 2.306 2.963 11.059 -0.7026 1.2773 -1.7841 +11311TIP3 OH288555 6.778 7.581 10.966 0.0293 1.1648 0.2808 +11311TIP3 H188556 6.697 7.625 10.994 -1.4671 -0.7031 -0.9421 +11311TIP3 H288557 6.808 7.535 11.045 -0.8392 0.7846 0.3983 +11312TIP3 OH288558 1.127 5.937 8.515 -0.6930 -0.3793 0.5421 +11312TIP3 H188559 1.057 5.934 8.581 -1.0729 2.3043 0.3964 +11312TIP3 H288560 1.208 5.934 8.565 -0.9769 1.5579 1.1868 +11313TIP3 OH288561 6.169 8.712 11.384 0.2563 0.7945 -0.5156 +11313TIP3 H188562 6.242 8.650 11.377 -2.2158 -2.4846 0.5614 +11313TIP3 H288563 6.115 8.695 11.307 -0.8112 1.1207 0.1436 +11314TIP3 OH288564 1.072 1.886 9.056 -0.2665 0.4783 0.0318 +11314TIP3 H188565 1.146 1.931 9.096 1.0337 0.8725 -2.5613 +11314TIP3 H288566 1.059 1.808 9.110 0.9060 1.2777 1.5306 +11315TIP3 OH288567 6.560 4.072 12.707 0.3780 -0.0890 0.1549 +11315TIP3 H188568 6.499 4.124 12.654 0.8800 -0.4500 -0.8077 +11315TIP3 H288569 6.513 3.991 12.725 0.8686 -0.7261 -1.3241 +11316TIP3 OH288570 8.536 8.377 12.343 0.6227 -0.0820 -0.0851 +11316TIP3 H188571 8.545 8.283 12.328 -1.1677 -0.4365 0.7957 +11316TIP3 H288572 8.464 8.384 12.405 -1.0509 1.9891 -2.0660 +11317TIP3 OH288573 10.770 1.890 11.175 -0.0443 -0.6381 0.0929 +11317TIP3 H188574 10.777 1.873 11.269 -1.8013 0.3986 0.4395 +11317TIP3 H288575 10.741 1.980 11.169 0.6545 -0.4910 -1.4870 +11318TIP3 OH288576 11.488 4.623 8.867 -0.0722 -0.5709 0.6243 +11318TIP3 H188577 11.435 4.555 8.909 -0.4808 0.4648 1.8425 +11318TIP3 H288578 11.555 4.645 8.932 -0.4763 0.7820 0.6125 +11319TIP3 OH288579 5.487 4.492 11.168 -0.1743 -0.3222 -0.0070 +11319TIP3 H188580 5.394 4.481 11.185 -0.0890 -0.5949 0.3017 +11319TIP3 H288581 5.522 4.403 11.169 0.2121 -0.1719 0.5993 +11320TIP3 OH288582 2.698 7.013 14.449 1.0194 -0.2794 -0.7495 +11320TIP3 H188583 2.624 7.060 14.410 -0.1726 -1.4889 -0.0531 +11320TIP3 H288584 2.748 7.080 14.495 -0.7613 0.3266 0.4298 +11321TIP3 OH288585 10.565 3.202 11.888 0.2919 0.2045 -0.1574 +11321TIP3 H188586 10.483 3.196 11.936 -0.3567 1.2908 -1.0907 +11321TIP3 H288587 10.580 3.296 11.877 1.3596 0.0114 -0.5062 +11322TIP3 OH288588 7.968 6.569 12.023 0.4723 0.3859 -0.5444 +11322TIP3 H188589 8.028 6.532 11.959 0.3726 -1.2966 0.2682 +11322TIP3 H288590 7.929 6.645 11.979 1.8258 0.4334 -1.7321 +11323TIP3 OH288591 8.759 1.290 11.760 -0.2343 -0.6159 -0.3315 +11323TIP3 H188592 8.720 1.276 11.674 -0.2436 -2.3471 -0.0796 +11323TIP3 H288593 8.840 1.239 11.760 0.6118 0.6476 0.1552 +11324TIP3 OH288594 10.805 6.721 8.800 -0.0946 0.1032 0.3383 +11324TIP3 H188595 10.818 6.816 8.800 1.6415 -0.0848 1.6542 +11324TIP3 H288596 10.885 6.686 8.839 -0.6213 -1.9285 -0.2882 +11325TIP3 OH288597 11.376 0.218 13.962 -0.2051 0.3521 0.1340 +11325TIP3 H188598 11.319 0.152 14.002 0.5932 0.0166 0.7490 +11325TIP3 H288599 11.333 0.240 13.880 -0.9314 -0.3087 0.3234 +11326TIP3 OH288600 10.345 4.651 10.653 -0.6315 0.0530 0.0037 +11326TIP3 H188601 10.426 4.684 10.615 0.2734 -0.7892 1.1277 +11326TIP3 H288602 10.282 4.722 10.642 0.3702 0.8753 -0.5211 +11327TIP3 OH288603 10.184 5.000 13.580 -0.0664 0.0970 -0.6884 +11327TIP3 H188604 10.144 5.032 13.500 1.1572 -1.0739 -1.8222 +11327TIP3 H288605 10.276 5.026 13.573 -0.2686 1.4640 1.1601 +11328TIP3 OH288606 3.291 5.250 10.056 -0.1413 0.3303 0.0411 +11328TIP3 H188607 3.371 5.210 10.090 -0.3201 -0.5462 -0.5438 +11328TIP3 H288608 3.254 5.184 9.998 -1.4830 0.5835 0.5817 +11329TIP3 OH288609 6.058 10.176 9.966 0.1288 -0.0425 -1.0116 +11329TIP3 H188610 6.035 10.199 10.056 1.2454 0.0402 -0.7395 +11329TIP3 H288611 6.073 10.259 9.922 -4.1412 0.2340 -2.3918 +11330TIP3 OH288612 2.076 7.599 10.645 -0.6226 -0.1192 0.3044 +11330TIP3 H188613 2.085 7.610 10.551 -1.0662 -2.1569 -0.0257 +11330TIP3 H288614 2.127 7.520 10.665 -0.4529 0.3329 1.7880 +11331TIP3 OH288615 3.796 5.359 12.997 0.1285 -0.1365 -0.0695 +11331TIP3 H188616 3.843 5.443 12.994 -0.8931 0.6211 2.4173 +11331TIP3 H288617 3.843 5.308 13.062 0.5815 -1.4365 -1.3794 +11332TIP3 OH288618 2.932 5.642 15.072 -0.1280 0.1417 0.5140 +11332TIP3 H188619 2.884 5.720 15.046 -0.7505 -0.7978 -1.3544 +11332TIP3 H288620 2.869 5.591 15.123 -0.0800 0.3459 0.7788 +11333TIP3 OH288621 2.929 9.258 8.523 -0.6095 0.4735 -0.2574 +11333TIP3 H188622 2.975 9.341 8.530 -1.4504 0.9287 -0.0019 +11333TIP3 H288623 2.837 9.280 8.537 -0.8422 -0.4997 -0.1708 +11334TIP3 OH288624 2.272 2.455 10.061 -0.2380 -0.1080 -0.2202 +11334TIP3 H188625 2.233 2.455 9.973 -2.1144 0.0806 0.5703 +11334TIP3 H288626 2.310 2.542 10.070 -0.1012 -0.1013 -0.8089 +11335TIP3 OH288627 5.464 10.814 8.922 -0.1380 0.1050 0.1789 +11335TIP3 H188628 5.546 10.838 8.880 -0.7197 1.1832 -0.3702 +11335TIP3 H288629 5.465 10.718 8.923 1.6594 0.0867 1.2686 +11336TIP3 OH288630 9.056 5.022 9.471 0.4689 0.2887 0.1145 +11336TIP3 H188631 9.124 5.026 9.404 -1.1486 2.4935 -1.5426 +11336TIP3 H288632 9.031 5.114 9.485 -2.1191 -0.4088 0.6633 +11337TIP3 OH288633 2.540 2.897 7.617 -0.1988 0.4418 -0.3846 +11337TIP3 H188634 2.464 2.901 7.559 0.5011 0.6423 -1.3028 +11337TIP3 H288635 2.613 2.931 7.565 0.4233 0.7753 0.6606 +11338TIP3 OH288636 6.930 0.909 9.779 -0.1588 -0.2257 0.4193 +11338TIP3 H188637 6.864 0.905 9.709 -0.5833 -0.5152 0.8312 +11338TIP3 H288638 6.909 0.835 9.836 0.2958 -0.0977 0.7575 +11339TIP3 OH288639 1.950 5.194 13.407 0.3270 -0.4940 0.1104 +11339TIP3 H188640 1.918 5.241 13.484 0.9813 -0.2735 0.2538 +11339TIP3 H288641 2.010 5.128 13.441 0.9148 -0.1469 -0.2260 +11340TIP3 OH288642 6.645 6.285 13.383 -0.1124 0.6540 -0.1146 +11340TIP3 H188643 6.556 6.294 13.350 0.0015 1.1512 -0.2938 +11340TIP3 H288644 6.692 6.360 13.347 0.5805 -0.0356 -0.6653 +11341TIP3 OH288645 9.569 8.888 13.787 0.4334 0.1683 0.1475 +11341TIP3 H188646 9.489 8.937 13.803 -0.7320 -0.6630 -2.5726 +11341TIP3 H288647 9.612 8.935 13.715 2.3550 0.4902 1.4273 +11342TIP3 OH288648 6.694 8.292 9.655 0.1359 0.2564 -0.0253 +11342TIP3 H188649 6.670 8.257 9.741 0.5603 0.5553 0.2175 +11342TIP3 H288650 6.660 8.227 9.593 0.9185 -0.6141 0.4232 +11343TIP3 OH288651 9.058 7.425 13.340 -0.0438 -0.1476 -0.1678 +11343TIP3 H188652 9.140 7.412 13.386 0.0779 0.4693 -0.2052 +11343TIP3 H288653 8.991 7.391 13.400 0.2190 -0.4916 -0.0670 +11344TIP3 OH288654 9.309 4.869 7.779 0.1289 0.3345 0.2159 +11344TIP3 H188655 9.352 4.917 7.707 1.5698 -1.5332 -0.2522 +11344TIP3 H288656 9.341 4.911 7.858 -1.1381 2.1456 -0.1595 +11345TIP3 OH288657 1.866 9.419 11.679 0.1607 0.1634 -0.2593 +11345TIP3 H188658 1.831 9.476 11.747 0.6534 1.0232 -0.7036 +11345TIP3 H288659 1.895 9.479 11.610 -1.0208 -0.7158 -1.5833 +11346TIP3 OH288660 2.937 8.635 8.809 0.3792 0.4660 0.1277 +11346TIP3 H188661 2.887 8.713 8.836 -0.1611 0.0821 0.2545 +11346TIP3 H288662 2.929 8.575 8.883 2.1581 0.9063 0.7128 +11347TIP3 OH288663 0.467 5.832 12.931 0.5580 0.0229 0.0700 +11347TIP3 H188664 0.458 5.737 12.935 0.2009 0.0650 0.3361 +11347TIP3 H288665 0.503 5.849 12.844 -1.7765 -0.1843 -1.0171 +11348TIP3 OH288666 8.471 0.113 9.605 0.0656 -0.2686 0.0499 +11348TIP3 H188667 8.388 0.157 9.619 -0.4847 -2.1249 4.2909 +11348TIP3 H288668 8.537 0.181 9.620 -0.7248 0.4734 0.2136 +11349TIP3 OH288669 10.439 4.047 8.551 0.1001 -0.3382 -0.2396 +11349TIP3 H188670 10.496 3.979 8.514 0.6047 0.0155 -0.1202 +11349TIP3 H288671 10.471 4.060 8.640 -0.1741 -0.1355 -0.1680 +11350TIP3 OH288672 5.136 6.343 10.736 0.3442 -0.2028 -0.3754 +11350TIP3 H188673 5.137 6.248 10.726 0.6071 -0.0578 -2.1570 +11350TIP3 H288674 5.214 6.362 10.789 -1.6244 -1.1712 3.1838 +11351TIP3 OH288675 6.204 2.528 9.331 -0.1632 0.3806 -0.8147 +11351TIP3 H188676 6.229 2.482 9.251 -0.9353 -0.9419 -0.3179 +11351TIP3 H288677 6.165 2.461 9.386 -2.3482 1.8322 -0.4986 +11352TIP3 OH288678 10.813 2.366 13.685 -0.0299 0.1727 0.5073 +11352TIP3 H188679 10.833 2.273 13.684 0.5858 0.3009 0.1026 +11352TIP3 H288680 10.892 2.408 13.717 -0.5924 0.5043 1.5047 +11353TIP3 OH288681 1.567 4.912 12.998 0.1061 0.6684 -0.2521 +11353TIP3 H188682 1.495 4.940 12.941 -0.1859 2.5662 0.9913 +11353TIP3 H288683 1.643 4.908 12.940 -0.7374 -0.2958 -1.3496 +11354TIP3 OH288684 1.012 3.294 10.691 -0.2199 0.1581 -0.2085 +11354TIP3 H188685 0.931 3.317 10.737 -1.3966 -0.9177 -1.6500 +11354TIP3 H288686 1.048 3.220 10.742 -0.9590 -0.3486 -0.4017 +11355TIP3 OH288687 4.158 4.808 8.630 0.1239 0.0530 0.1196 +11355TIP3 H188688 4.119 4.883 8.674 0.6452 -0.4699 1.4957 +11355TIP3 H288689 4.252 4.825 8.631 0.3267 -1.0660 1.3130 +11356TIP3 OH288690 8.665 5.262 10.904 0.0521 -0.1672 0.2368 +11356TIP3 H188691 8.650 5.275 10.998 2.5791 -1.3070 0.9069 +11356TIP3 H288692 8.653 5.349 10.866 -2.6569 0.0176 1.2812 +11357TIP3 OH288693 3.296 5.596 9.185 -0.0107 1.0189 0.4497 +11357TIP3 H188694 3.264 5.564 9.101 1.0991 0.4440 0.2195 +11357TIP3 H288695 3.217 5.612 9.236 -0.6757 0.0747 -0.2338 +11358TIP3 OH288696 5.220 4.454 12.579 0.2326 0.4758 -0.0424 +11358TIP3 H188697 5.130 4.425 12.596 0.3188 1.0320 1.4483 +11358TIP3 H288698 5.269 4.373 12.566 -0.3838 0.1504 -0.4232 +11359TIP3 OH288699 5.241 1.733 9.494 0.2987 0.1597 -0.6264 +11359TIP3 H188700 5.280 1.660 9.542 0.2013 0.1416 -0.5746 +11359TIP3 H288701 5.207 1.792 9.562 -1.3528 -0.6769 -0.6747 +11360TIP3 OH288702 6.403 3.720 8.193 0.0209 -0.0208 -0.1870 +11360TIP3 H188703 6.494 3.719 8.222 0.8216 0.6920 -2.5095 +11360TIP3 H288704 6.364 3.795 8.238 0.1038 -1.1790 1.9676 +11361TIP3 OH288705 1.946 8.306 8.414 0.2433 0.1706 -0.1751 +11361TIP3 H188706 1.895 8.230 8.386 0.9122 -0.8975 1.3354 +11361TIP3 H288707 1.882 8.368 8.448 -0.2145 -0.2386 -0.2910 +11362TIP3 OH288708 2.022 4.932 12.112 -0.6187 0.5757 -0.2347 +11362TIP3 H188709 2.068 4.946 12.030 -1.7113 0.4035 -0.9021 +11362TIP3 H288710 2.049 4.845 12.141 0.0346 0.7774 -0.2148 +11363TIP3 OH288711 2.753 5.897 13.603 0.2773 0.0772 0.2228 +11363TIP3 H188712 2.658 5.907 13.597 0.0987 -0.7998 1.3365 +11363TIP3 H288713 2.787 5.948 13.529 -1.0234 0.8339 0.1185 +11364TIP3 OH288714 4.598 3.121 10.408 -0.1224 -0.7639 -0.1083 +11364TIP3 H188715 4.617 3.197 10.353 -0.5908 0.1220 0.9041 +11364TIP3 H288716 4.682 3.077 10.419 0.0820 -0.6152 -1.0118 +11365TIP3 OH288717 1.123 3.720 11.928 -0.2163 -0.3625 -0.1842 +11365TIP3 H188718 1.118 3.703 12.022 0.0372 -0.7164 -0.2311 +11365TIP3 H288719 1.164 3.641 11.892 0.7430 0.2456 -0.4445 +11366TIP3 OH288720 2.460 8.143 14.688 -0.6107 -0.1236 -0.7227 +11366TIP3 H188721 2.478 8.237 14.689 -1.6646 0.0911 0.2146 +11366TIP3 H288722 2.375 8.135 14.644 -0.9372 -0.5538 -0.0215 +11367TIP3 OH288723 11.457 9.730 10.235 0.4364 0.4161 0.7093 +11367TIP3 H188724 11.486 9.690 10.317 0.3350 -0.4201 0.3536 +11367TIP3 H288725 11.432 9.655 10.180 0.4686 0.9659 -0.0672 +11368TIP3 OH288726 4.963 10.497 8.957 0.4990 -0.5059 0.1362 +11368TIP3 H188727 4.984 10.426 9.018 1.3316 -0.8427 -0.5329 +11368TIP3 H288728 5.045 10.515 8.911 0.1263 0.4272 -0.1892 +11369TIP3 OH288729 8.634 2.792 9.098 0.1165 0.5219 -0.0117 +11369TIP3 H188730 8.724 2.765 9.079 0.1711 0.8335 -0.2014 +11369TIP3 H288731 8.580 2.718 9.070 0.3796 -0.1349 1.1162 +11370TIP3 OH288732 4.235 3.218 14.293 -0.0841 -0.3887 -0.1767 +11370TIP3 H188733 4.249 3.260 14.378 0.6420 -2.2914 0.6877 +11370TIP3 H288734 4.309 3.247 14.240 0.1065 -0.1404 0.2172 +11371TIP3 OH288735 9.870 10.937 14.174 0.3674 -0.1150 -0.0197 +11371TIP3 H188736 9.787 10.937 14.221 -0.5270 0.0817 -1.5257 +11371TIP3 H288737 9.929 10.886 14.229 -0.7859 -0.3715 1.0169 +11372TIP3 OH288738 3.413 1.373 11.845 -0.3420 -0.4203 0.3693 +11372TIP3 H188739 3.331 1.330 11.868 -0.9679 0.0635 -0.8780 +11372TIP3 H288740 3.452 1.396 11.929 -0.7271 -2.0232 1.0198 +11373TIP3 OH288741 1.307 9.452 12.188 0.0731 0.5431 -0.4161 +11373TIP3 H188742 1.347 9.372 12.155 -0.5858 0.4668 -1.0625 +11373TIP3 H288743 1.301 9.440 12.283 -2.8721 -1.5344 -0.7322 +11374TIP3 OH288744 5.033 2.203 12.806 0.0987 -0.6713 -0.6582 +11374TIP3 H188745 4.969 2.275 12.809 -0.9938 -1.5073 -2.1491 +11374TIP3 H288746 5.019 2.154 12.887 -0.5061 -0.3057 -0.5375 +11375TIP3 OH288747 5.911 6.589 8.884 -0.2570 0.5645 -0.0487 +11375TIP3 H188748 5.879 6.605 8.972 -0.7346 0.6370 -0.2308 +11375TIP3 H288749 5.833 6.595 8.829 -0.1114 -0.3477 -0.3669 +11376TIP3 OH288750 0.848 7.676 8.005 -0.0951 -0.4614 -0.3802 +11376TIP3 H188751 0.878 7.585 8.009 -1.1811 -0.8235 -0.1269 +11376TIP3 H288752 0.916 7.725 8.050 0.4918 -1.1461 -0.4878 +11377TIP3 OH288753 0.821 2.864 11.808 0.6077 -0.1428 1.0024 +11377TIP3 H188754 0.733 2.827 11.817 0.6001 -0.3667 0.0776 +11377TIP3 H288755 0.856 2.825 11.728 0.8455 1.3341 0.3449 +11378TIP3 OH288756 4.650 6.122 8.784 0.1683 0.0310 -0.2785 +11378TIP3 H188757 4.559 6.149 8.789 0.4056 0.7248 0.4361 +11378TIP3 H288758 4.696 6.178 8.846 1.1143 -0.1929 -0.7509 +11379TIP3 OH288759 1.386 3.414 10.965 0.2712 0.0572 0.3967 +11379TIP3 H188760 1.459 3.476 10.960 -1.4057 2.0526 -1.0493 +11379TIP3 H288761 1.398 3.357 10.889 -0.1883 1.0646 -0.4649 +11380TIP3 OH288762 4.278 1.340 8.535 0.3506 -0.4551 0.5880 +11380TIP3 H188763 4.320 1.425 8.522 0.3085 -0.3321 1.2530 +11380TIP3 H288764 4.187 1.361 8.556 0.3068 -0.6739 0.6226 +11381TIP3 OH288765 4.796 3.685 15.309 -0.4869 -0.0150 -0.5720 +11381TIP3 H188766 4.888 3.702 15.332 -0.9453 -0.5423 2.0108 +11381TIP3 H288767 4.791 3.590 15.301 -0.8961 -0.0306 -0.1578 +11382TIP3 OH288768 8.973 7.242 14.487 -0.0545 -0.0665 -0.1432 +11382TIP3 H188769 8.980 7.329 14.449 2.5534 -0.3844 -0.5172 +11382TIP3 H288770 8.946 7.186 14.414 -0.2888 0.1641 -0.2374 +11383TIP3 OH288771 2.465 2.893 14.937 -0.0581 -0.0283 -0.0052 +11383TIP3 H188772 2.472 2.819 14.877 -1.9917 0.2251 -0.6302 +11383TIP3 H288773 2.474 2.853 15.024 0.2383 -0.8022 -0.3793 +11384TIP3 OH288774 1.804 1.384 10.302 0.0159 0.1268 -0.0139 +11384TIP3 H188775 1.766 1.472 10.312 -0.0489 0.0817 0.1373 +11384TIP3 H288776 1.820 1.355 10.392 1.6744 0.6906 -0.1059 +11385TIP3 OH288777 4.155 5.353 14.753 -0.5207 -0.2435 0.0062 +11385TIP3 H188778 4.208 5.284 14.791 0.7832 -0.0973 -1.4505 +11385TIP3 H288779 4.213 5.396 14.690 -2.7157 -0.8839 -2.6236 +11386TIP3 OH288780 0.161 3.876 7.309 -0.2288 0.3291 0.1933 +11386TIP3 H188781 0.134 3.967 7.293 0.3183 0.4875 0.1405 +11386TIP3 H288782 0.251 3.883 7.341 -0.3226 -0.1730 0.5874 +11387TIP3 OH288783 5.304 6.261 9.480 -0.8127 0.4976 0.3748 +11387TIP3 H188784 5.237 6.284 9.544 -1.8648 0.0021 -0.4966 +11387TIP3 H288785 5.303 6.333 9.417 -0.3078 0.6277 0.5088 +11388TIP3 OH288786 0.790 6.443 14.959 -0.5263 0.2708 -0.1168 +11388TIP3 H188787 0.799 6.529 14.999 -1.2696 0.4742 -0.3640 +11388TIP3 H288788 0.822 6.382 15.025 1.4565 0.8096 -0.4933 +11389TIP3 OH288789 9.002 8.921 8.981 -0.5692 -0.6146 0.5279 +11389TIP3 H188790 8.994 8.860 8.907 0.1332 -1.8185 1.4016 +11389TIP3 H288791 9.044 8.998 8.944 1.6691 -1.9789 0.0316 +11390TIP3 OH288792 7.459 2.330 12.541 0.0198 -0.1191 0.2750 +11390TIP3 H188793 7.388 2.272 12.517 0.3926 -0.3045 -0.3916 +11390TIP3 H288794 7.470 2.316 12.635 0.1236 -1.1462 0.1184 +11391TIP3 OH288795 3.575 2.441 13.066 -0.1260 -0.0539 0.3432 +11391TIP3 H188796 3.481 2.425 13.060 0.1605 -1.3783 -1.7296 +11391TIP3 H288797 3.608 2.369 13.120 -0.0921 -0.7274 -0.5523 +11392TIP3 OH288798 3.375 10.494 11.260 -0.0924 -0.6426 0.5916 +11392TIP3 H188799 3.470 10.494 11.252 -0.1506 -0.6570 -0.1743 +11392TIP3 H288800 3.352 10.402 11.275 -0.0115 -0.6859 0.4463 +11393TIP3 OH288801 11.483 2.363 13.017 -0.4666 -0.0037 0.4121 +11393TIP3 H188802 11.396 2.350 13.054 -1.9521 -1.4707 -3.1504 +11393TIP3 H288803 11.474 2.441 12.963 1.3708 1.5799 2.2508 +11394TIP3 OH288804 0.923 4.129 10.133 0.0527 -0.1181 0.3516 +11394TIP3 H188805 0.965 4.059 10.185 1.7173 1.1562 0.7864 +11394TIP3 H288806 0.844 4.087 10.098 0.4590 -1.9273 1.4221 +11395TIP3 OH288807 3.898 8.933 14.086 -0.4793 0.0018 -0.0909 +11395TIP3 H188808 3.965 8.958 14.023 0.0613 -0.9666 0.0829 +11395TIP3 H288809 3.865 8.849 14.055 -0.6622 -0.1823 0.5644 +11396TIP3 OH288810 10.119 7.762 9.141 -0.5646 -0.3144 -0.0586 +11396TIP3 H188811 10.151 7.850 9.123 -0.2238 -0.5344 -0.5514 +11396TIP3 H288812 10.054 7.774 9.210 0.3237 0.1758 0.7020 +11397TIP3 OH288813 6.367 11.432 12.090 -0.2756 0.7632 0.0268 +11397TIP3 H188814 6.323 11.373 12.151 1.5174 1.1930 1.8358 +11397TIP3 H288815 6.296 11.476 12.043 -1.6939 -0.4228 0.9680 +11398TIP3 OH288816 6.589 11.209 9.613 -0.0026 -0.4324 0.3143 +11398TIP3 H188817 6.511 11.156 9.595 0.2641 -1.5989 2.2973 +11398TIP3 H288818 6.655 11.146 9.642 0.8932 0.7866 1.0331 +11399TIP3 OH288819 10.266 9.632 12.647 -0.1931 -0.4314 0.4780 +11399TIP3 H188820 10.216 9.703 12.686 -0.6679 0.0659 -0.9737 +11399TIP3 H288821 10.356 9.646 12.677 -0.2897 0.7682 0.2574 +11400TIP3 OH288822 10.913 7.789 9.631 -0.6579 -0.5159 0.1097 +11400TIP3 H188823 10.848 7.858 9.636 -1.8738 -1.4720 -1.5455 +11400TIP3 H288824 10.987 7.828 9.585 -1.6648 -0.4961 -1.5613 +11401TIP3 OH288825 1.225 3.458 11.256 0.1858 -0.3962 -0.1172 +11401TIP3 H188826 1.211 3.388 11.192 -0.2504 -0.1551 -0.2810 +11401TIP3 H288827 1.249 3.534 11.204 -0.7309 -0.0471 -0.0376 +11402TIP3 OH288828 3.077 8.810 9.719 0.1903 -0.0291 0.0410 +11402TIP3 H188829 3.064 8.877 9.786 1.3218 1.0634 -0.7855 +11402TIP3 H288830 3.102 8.859 9.641 -1.6238 -1.2315 -1.3579 +11403TIP3 OH288831 7.915 2.062 12.306 0.1544 -0.2591 0.1568 +11403TIP3 H188832 7.925 2.026 12.394 -0.7815 -1.4123 -0.1897 +11403TIP3 H288833 7.922 1.987 12.248 0.0655 0.3886 -0.7152 +11404TIP3 OH288834 9.835 5.959 13.286 0.1199 -0.0411 -0.4416 +11404TIP3 H188835 9.896 5.932 13.355 -2.6131 -0.5470 1.9594 +11404TIP3 H288836 9.763 6.002 13.333 -1.9274 -0.4328 -2.9920 +11405TIP3 OH288837 1.482 9.134 11.721 -0.4683 0.0795 -0.1385 +11405TIP3 H188838 1.445 9.062 11.671 -0.0236 0.6362 -1.3215 +11405TIP3 H288839 1.577 9.123 11.712 -0.3530 -0.3518 1.4083 +11406TIP3 OH288840 3.974 3.310 10.102 -0.1075 -0.7143 -0.1796 +11406TIP3 H188841 3.998 3.392 10.058 -2.8839 0.8240 0.8815 +11406TIP3 H288842 4.009 3.320 10.190 1.4776 -1.7490 -0.6466 +11407TIP3 OH288843 3.752 3.660 13.180 -0.2164 0.5894 -0.0984 +11407TIP3 H188844 3.774 3.741 13.226 0.5298 0.3434 -0.0088 +11407TIP3 H288845 3.707 3.607 13.246 1.3016 0.0299 0.5475 +11408TIP3 OH288846 10.059 7.791 7.409 0.4478 -0.2011 -0.2410 +11408TIP3 H188847 10.041 7.760 7.497 -0.3572 -1.5009 -0.8413 +11408TIP3 H288848 9.973 7.802 7.369 0.7541 1.4862 -0.5283 +11409TIP3 OH288849 9.810 3.022 11.370 0.6598 0.2409 -0.1058 +11409TIP3 H188850 9.767 3.042 11.287 2.1606 2.3013 -0.4694 +11409TIP3 H288851 9.792 3.098 11.425 0.4920 -0.6749 1.1381 +11410TIP3 OH288852 4.382 10.727 7.845 0.3491 0.3176 0.5452 +11410TIP3 H188853 4.323 10.662 7.808 1.4949 -0.8309 0.6512 +11410TIP3 H288854 4.384 10.797 7.780 -0.7109 0.1329 0.3057 +11411TIP3 OH288855 7.958 5.549 12.853 -0.0218 -0.1703 0.0780 +11411TIP3 H188856 8.025 5.546 12.922 -1.2844 2.8775 1.6663 +11411TIP3 H288857 7.997 5.602 12.784 -0.2490 0.3883 0.3700 +11412TIP3 OH288858 0.032 4.776 13.317 -0.4667 -0.2215 0.7792 +11412TIP3 H188859 -0.008 4.760 13.232 0.6171 0.6074 0.0688 +11412TIP3 H288860 0.020 4.695 13.366 -0.6562 -0.8984 -0.3591 +11413TIP3 OH288861 6.010 5.823 10.049 -0.5288 -0.5346 0.1104 +11413TIP3 H188862 5.997 5.810 9.955 -1.1560 2.3267 -0.3063 +11413TIP3 H288863 5.922 5.820 10.087 -0.2201 -2.3537 0.7584 +11414TIP3 OH288864 3.040 1.696 10.226 -0.1392 0.4849 0.2324 +11414TIP3 H188865 2.987 1.618 10.211 0.5050 -0.0789 0.8582 +11414TIP3 H288866 3.110 1.690 10.161 -0.1756 0.6262 0.1786 +11415TIP3 OH288867 2.375 10.969 13.447 0.0814 -0.2658 -0.6707 +11415TIP3 H188868 2.379 11.050 13.497 1.4549 -0.1455 -0.9343 +11415TIP3 H288869 2.395 10.901 13.512 -0.4088 -0.3338 -0.5895 +11416TIP3 OH288870 10.990 9.486 12.571 0.0999 0.0813 -0.3792 +11416TIP3 H188871 10.898 9.512 12.561 0.0079 0.5789 1.3647 +11416TIP3 H288872 11.013 9.445 12.488 -2.3329 -1.9955 -0.1266 +11417TIP3 OH288873 1.351 4.663 10.615 -0.1452 -0.4037 0.1179 +11417TIP3 H188874 1.372 4.756 10.620 -0.2505 -0.3770 0.0618 +11417TIP3 H288875 1.318 4.641 10.702 1.6631 -0.8273 0.7325 +11418TIP3 OH288876 4.560 3.429 12.453 -0.1428 -0.5051 -0.9009 +11418TIP3 H188877 4.504 3.483 12.397 -0.5459 -0.2106 -0.2277 +11418TIP3 H288878 4.644 3.425 12.407 0.0367 1.0637 -0.7699 +11419TIP3 OH288879 7.688 2.893 13.432 0.2869 0.4258 -0.3785 +11419TIP3 H188880 7.765 2.915 13.379 0.5716 0.1343 -0.0935 +11419TIP3 H288881 7.684 2.962 13.498 0.0421 0.6841 -0.6558 +11420TIP3 OH288882 4.810 3.789 9.223 -0.5242 -0.0908 0.3686 +11420TIP3 H188883 4.718 3.812 9.206 -0.7551 -1.9467 -1.2943 +11420TIP3 H288884 4.844 3.762 9.138 1.3453 -0.2095 1.1154 +11421TIP3 OH288885 1.456 6.804 9.345 0.2047 0.0484 0.4438 +11421TIP3 H188886 1.444 6.723 9.296 -0.7571 0.4659 -0.0367 +11421TIP3 H288887 1.403 6.791 9.424 0.0941 0.1805 0.3926 +11422TIP3 OH288888 2.807 0.070 12.661 -0.9435 -0.6240 0.4731 +11422TIP3 H188889 2.805 0.006 12.732 0.5054 -0.5186 0.6431 +11422TIP3 H288890 2.895 0.107 12.665 -2.1896 2.5443 1.3843 +11423TIP3 OH288891 7.865 0.664 11.214 0.3461 -0.4506 -0.0012 +11423TIP3 H188892 7.770 0.657 11.216 0.1222 1.8974 0.7276 +11423TIP3 H288893 7.888 0.698 11.301 1.4936 1.8802 -1.1338 +11424TIP3 OH288894 1.350 7.195 9.006 -0.0491 0.3592 -0.0204 +11424TIP3 H188895 1.331 7.273 9.057 -0.9822 0.0590 0.1085 +11424TIP3 H288896 1.266 7.149 9.000 0.6420 -1.0719 0.6516 +11425TIP3 OH288897 0.303 5.074 14.227 -0.1525 -0.3765 -0.6096 +11425TIP3 H188898 0.299 5.021 14.307 0.5022 2.4164 1.4236 +11425TIP3 H288899 0.387 5.052 14.188 0.5014 -0.2732 0.6654 +11426TIP3 OH288900 4.760 11.389 12.044 -0.4662 -0.9153 0.4329 +11426TIP3 H188901 4.803 11.396 12.129 0.6026 1.5769 -0.2366 +11426TIP3 H288902 4.828 11.413 11.981 -1.4590 -1.9431 -1.0750 +11427TIP3 OH288903 4.746 3.304 11.869 -0.0161 -0.1743 0.3636 +11427TIP3 H188904 4.753 3.241 11.797 -0.0682 0.7671 -0.4796 +11427TIP3 H288905 4.770 3.388 11.831 0.1853 0.3103 1.5111 +11428TIP3 OH288906 3.479 7.130 8.387 -0.2511 -0.1809 -0.8468 +11428TIP3 H188907 3.558 7.142 8.441 -0.9604 1.0131 -0.0333 +11428TIP3 H288908 3.487 7.196 8.318 0.1972 -1.0892 -1.6871 +11429TIP3 OH288909 8.186 5.183 13.827 0.3092 -0.3256 -0.0504 +11429TIP3 H188910 8.217 5.264 13.869 0.1076 -0.3257 0.0982 +11429TIP3 H288911 8.158 5.127 13.900 -1.2796 0.1851 -0.2348 +11430TIP3 OH288912 2.005 10.466 11.329 0.5522 0.4998 -0.3563 +11430TIP3 H188913 1.928 10.410 11.321 0.0463 1.0311 0.5933 +11430TIP3 H288914 1.998 10.527 11.255 -1.6365 2.5022 1.3267 +11431TIP3 OH288915 11.302 2.409 11.862 0.1245 -0.0755 -0.2939 +11431TIP3 H188916 11.238 2.419 11.791 1.5562 2.1321 -1.3981 +11431TIP3 H288917 11.278 2.479 11.924 0.1120 -0.7065 0.4237 +11432TIP3 OH288918 8.509 2.183 9.924 -0.4822 -0.5318 -0.4473 +11432TIP3 H188919 8.525 2.156 10.014 -0.6377 2.4826 0.6149 +11432TIP3 H288920 8.414 2.175 9.912 -0.4683 -0.8688 -0.3217 +11433TIP3 OH288921 3.099 3.887 10.958 0.6128 0.8059 -0.1497 +11433TIP3 H188922 3.105 3.854 10.868 4.0025 1.2352 -0.2038 +11433TIP3 H288923 3.098 3.982 10.949 -0.0057 0.8359 0.2405 +11434TIP3 OH288924 9.949 5.772 11.163 0.1936 -0.1233 -0.8960 +11434TIP3 H188925 9.910 5.796 11.079 -1.6987 0.0341 -0.0427 +11434TIP3 H288926 10.016 5.838 11.179 1.1272 -0.6105 -2.6156 +11435TIP3 OH288927 3.579 2.591 10.814 -0.3904 0.5089 -0.3729 +11435TIP3 H188928 3.531 2.641 10.748 -1.3824 1.0621 0.7174 +11435TIP3 H288929 3.516 2.581 10.886 0.9540 0.7767 0.8844 +11436TIP3 OH288930 2.662 6.503 9.666 0.0672 -0.4150 -0.1968 +11436TIP3 H188931 2.611 6.528 9.743 -0.6474 3.2616 -1.6456 +11436TIP3 H288932 2.753 6.506 9.696 -0.0619 2.8064 0.2641 +11437TIP3 OH288933 11.509 6.786 8.422 0.3931 0.1300 0.0080 +11437TIP3 H188934 11.525 6.742 8.339 -0.2409 1.3362 -0.7849 +11437TIP3 H288935 11.484 6.876 8.397 0.6144 0.6318 1.5132 +11438TIP3 OH288936 11.410 8.889 11.396 0.2495 0.1147 0.2644 +11438TIP3 H188937 11.487 8.841 11.424 1.2250 0.6544 -1.3461 +11438TIP3 H288938 11.405 8.963 11.456 0.6411 -0.2475 0.7473 +11439TIP3 OH288939 10.825 4.817 13.518 0.2069 0.3622 0.4515 +11439TIP3 H188940 10.887 4.776 13.578 -0.6330 -1.9221 -0.1659 +11439TIP3 H288941 10.877 4.837 13.440 0.4002 -0.5475 0.3423 +11440TIP3 OH288942 1.663 6.213 11.955 0.4364 -0.1685 0.8024 +11440TIP3 H188943 1.654 6.206 12.050 -1.3427 0.0610 0.6821 +11440TIP3 H288944 1.656 6.306 11.936 0.0635 -0.2747 0.3944 +11441TIP3 OH288945 3.974 5.748 8.586 0.6824 -1.1623 0.2300 +11441TIP3 H188946 3.940 5.744 8.496 -0.0080 -0.3203 0.4498 +11441TIP3 H288947 4.052 5.804 8.580 -1.0025 1.3637 0.6246 +11442TIP3 OH288948 3.760 6.587 10.202 -0.1258 -0.3369 0.5779 +11442TIP3 H188949 3.755 6.512 10.143 0.1914 -0.0713 0.2135 +11442TIP3 H288950 3.851 6.586 10.234 -0.1797 -0.2281 0.7351 +11443TIP3 OH288951 7.250 1.140 9.021 0.4514 -0.4711 -0.1529 +11443TIP3 H188952 7.182 1.197 8.986 -0.0522 0.2260 1.8421 +11443TIP3 H288953 7.206 1.057 9.038 -0.4723 0.5072 2.8189 +11444TIP3 OH288954 2.949 10.020 10.374 0.0616 0.4618 0.0632 +11444TIP3 H188955 2.900 10.081 10.319 -0.6815 -0.5167 -0.3825 +11444TIP3 H288956 3.036 10.017 10.335 -0.0962 0.7202 -0.3115 +11445TIP3 OH288957 9.094 9.709 13.268 0.6217 0.3279 0.0559 +11445TIP3 H188958 9.111 9.670 13.353 0.9440 0.5385 0.0920 +11445TIP3 H288959 9.066 9.799 13.287 -1.4915 -0.2810 0.0441 +11446TIP3 OH288960 3.755 5.174 10.977 -0.0263 -0.0625 0.2555 +11446TIP3 H188961 3.775 5.256 11.021 -0.8468 -0.5331 1.5715 +11446TIP3 H288962 3.807 5.176 10.896 0.3539 1.4996 0.5151 +11447TIP3 OH288963 3.535 3.441 11.832 0.6852 0.3948 -0.9505 +11447TIP3 H188964 3.629 3.442 11.814 1.0546 2.1672 0.7298 +11447TIP3 H288965 3.496 3.489 11.758 1.3845 1.6770 -0.5146 +11448TIP3 OH288966 4.295 4.932 9.567 0.2865 0.1962 -0.0580 +11448TIP3 H188967 4.273 4.851 9.520 1.6100 -0.7094 0.8127 +11448TIP3 H288968 4.391 4.933 9.569 0.2742 1.1632 1.0197 +11449TIP3 OH288969 3.041 11.520 21.925 0.7130 0.1748 -0.4631 +11449TIP3 H188970 3.064 11.440 21.973 -2.8020 -1.0276 -0.5433 +11449TIP3 H288971 3.034 11.491 21.834 -1.0735 0.3966 -0.4208 +11450TIP3 OH288972 4.156 1.762 10.935 -0.3001 0.0561 -0.1901 +11450TIP3 H188973 4.238 1.799 10.968 -0.9279 1.1161 0.2380 +11450TIP3 H288974 4.116 1.833 10.884 -1.2567 -0.2210 0.1539 +11451TIP3 OH288975 3.333 2.365 8.866 -0.2507 0.8190 0.3899 +11451TIP3 H188976 3.292 2.279 8.874 -2.3420 1.6233 -0.6937 +11451TIP3 H288977 3.344 2.376 8.771 -0.3427 1.8570 0.4950 +11452TIP3 OH288978 8.635 5.314 12.164 -0.0814 0.5537 0.1300 +11452TIP3 H188979 8.609 5.339 12.252 -1.7984 -0.6909 0.0264 +11452TIP3 H288980 8.667 5.395 12.124 0.8303 1.1134 1.9021 +11453TIP3 OH288981 5.516 0.646 10.469 -0.6344 -0.0805 -0.0614 +11453TIP3 H188982 5.493 0.555 10.451 1.0617 -0.2760 -1.6230 +11453TIP3 H288983 5.547 0.679 10.384 0.2727 1.4673 0.8330 +11454TIP3 OH288984 0.567 7.567 9.229 -0.0165 0.5291 0.1830 +11454TIP3 H188985 0.494 7.511 9.203 -0.1512 1.0215 -0.5375 +11454TIP3 H288986 0.527 7.638 9.279 0.2894 -0.6441 2.1916 +11455TIP3 OH288987 10.205 5.626 2.426 0.1249 0.0438 0.0586 +11455TIP3 H188988 10.229 5.718 2.436 -0.3178 0.7788 -3.9815 +11455TIP3 H288989 10.287 5.581 2.411 0.4624 -0.5553 3.0112 +11456TIP3 OH288990 1.819 9.414 13.321 0.4822 -0.2438 0.0729 +11456TIP3 H188991 1.885 9.387 13.256 0.6610 -0.4554 0.3397 +11456TIP3 H288992 1.864 9.404 13.405 -0.5837 -2.5595 0.4580 +11457TIP3 OH288993 9.520 8.876 11.956 0.6726 0.1601 -0.8977 +11457TIP3 H188994 9.550 8.815 12.023 -0.2944 -0.5796 -1.1261 +11457TIP3 H288995 9.590 8.941 11.950 0.4781 0.6672 1.3454 +11458TIP3 OH288996 0.258 6.817 13.269 0.3108 -0.3049 -0.2217 +11458TIP3 H188997 0.243 6.752 13.201 0.4327 0.5360 -1.0642 +11458TIP3 H288998 0.238 6.901 13.228 -0.6907 0.1403 1.1014 +11459TIP3 OH288999 8.690 8.123 13.893 -0.6425 0.3926 -0.4099 +11459TIP3 H189000 8.715 8.156 13.980 -1.1283 0.9629 -0.4835 +11459TIP3 H289001 8.749 8.170 13.833 -0.8810 0.6331 -0.4576 +11460TIP3 OH289002 5.784 5.684 10.271 0.1562 -0.2871 0.1749 +11460TIP3 H189003 5.756 5.764 10.227 0.1645 -0.0847 0.5323 +11460TIP3 H289004 5.733 5.614 10.229 -0.2709 -0.0235 0.2523 +11461TIP3 OH289005 8.051 7.299 11.284 0.1271 -0.2296 -0.1978 +11461TIP3 H189006 8.044 7.304 11.379 1.0786 -0.3871 -0.1153 +11461TIP3 H289007 8.076 7.209 11.266 -0.6645 -0.3692 -0.6461 +11462TIP3 OH289008 0.211 6.166 11.849 0.2603 -0.1342 -0.0023 +11462TIP3 H189009 0.152 6.096 11.822 -1.4605 0.4500 1.9193 +11462TIP3 H289010 0.290 6.122 11.878 -0.5415 -1.2385 0.5487 +11463TIP3 OH289011 9.234 8.632 14.292 -0.1088 -0.2832 0.1080 +11463TIP3 H189012 9.179 8.709 14.309 -1.6796 -1.3806 0.2081 +11463TIP3 H289013 9.204 8.567 14.355 0.8727 -1.1269 -0.2740 +11464TIP3 OH289014 9.167 11.212 9.817 -0.1977 -0.0285 -0.0209 +11464TIP3 H189015 9.192 11.214 9.724 -2.7763 2.9307 -0.8307 +11464TIP3 H289016 9.197 11.296 9.852 -0.3675 -0.5761 1.4972 +11465TIP3 OH289017 3.297 8.132 1.668 -0.0016 0.0703 0.0671 +11465TIP3 H189018 3.342 8.210 1.638 -0.8139 0.3567 -0.4534 +11465TIP3 H289019 3.319 8.124 1.760 0.9135 0.3236 -0.1206 +11466TIP3 OH289020 7.033 9.549 9.483 0.8599 0.2364 -0.3222 +11466TIP3 H189021 7.062 9.474 9.432 0.7850 -0.2322 0.3185 +11466TIP3 H289022 7.002 9.512 9.566 1.7112 1.0396 0.3833 +11467TIP3 OH289023 7.140 0.694 7.702 -0.3130 -0.1766 -0.1149 +11467TIP3 H189024 7.063 0.741 7.670 0.3343 1.0566 0.0830 +11467TIP3 H289025 7.106 0.632 7.767 -1.3243 -0.8713 -1.2616 +11468TIP3 OH289026 7.010 7.151 8.203 -0.5938 0.0223 -1.2158 +11468TIP3 H189027 7.068 7.192 8.267 -1.1195 -1.4965 0.3168 +11468TIP3 H289028 7.030 7.057 8.209 -1.6736 -0.3010 -2.2359 +11469TIP3 OH289029 6.570 2.158 13.676 -0.0112 -0.0346 0.1725 +11469TIP3 H189030 6.606 2.070 13.668 -1.5066 -0.9050 2.1381 +11469TIP3 H289031 6.506 2.166 13.606 -0.2674 -0.7227 0.3281 +11470TIP3 OH289032 1.765 4.734 12.862 0.8279 -0.3223 -0.4342 +11470TIP3 H189033 1.737 4.645 12.838 -0.2186 0.0702 -0.7227 +11470TIP3 H289034 1.800 4.725 12.951 -1.4442 -0.6315 0.4829 +11471TIP3 OH289035 3.957 11.421 11.995 0.2714 0.3231 -0.0332 +11471TIP3 H189036 3.872 11.409 12.037 -0.2215 -2.3594 -1.5432 +11471TIP3 H289037 4.007 11.342 12.017 2.8465 2.2774 1.6486 +11472TIP3 OH289038 7.410 4.924 8.380 -0.4632 0.0481 0.2803 +11472TIP3 H189039 7.411 5.016 8.404 -2.4632 -0.2535 1.7219 +11472TIP3 H289040 7.416 4.877 8.463 -2.0454 -1.0879 -0.1905 +11473TIP3 OH289041 7.277 10.129 13.698 0.0192 0.1662 -0.3355 +11473TIP3 H189042 7.196 10.110 13.746 0.0586 -0.5025 -0.5285 +11473TIP3 H289043 7.253 10.201 13.639 -0.0379 0.9726 0.6386 +11474TIP3 OH289044 3.329 4.423 14.021 0.8974 0.1402 0.7782 +11474TIP3 H189045 3.316 4.437 14.115 -0.0854 -0.4823 0.7525 +11474TIP3 H289046 3.359 4.332 14.014 -1.5447 -0.7059 0.3455 +11475TIP3 OH289047 3.650 11.363 8.339 0.1086 -0.4917 0.0447 +11475TIP3 H189048 3.586 11.425 8.304 -0.2851 -0.8396 0.1385 +11475TIP3 H289049 3.604 11.319 8.410 0.3604 -0.9475 -0.0731 +11476TIP3 OH289050 2.914 10.847 11.380 0.3775 -0.1163 0.0234 +11476TIP3 H189051 3.005 10.877 11.387 0.4965 -0.4480 -0.0854 +11476TIP3 H289052 2.916 10.777 11.314 0.0467 -0.1344 0.0277 +11477TIP3 OH289053 1.417 6.818 13.700 0.9670 0.6610 -0.0834 +11477TIP3 H189054 1.415 6.824 13.604 -0.5898 1.5220 -0.0400 +11477TIP3 H289055 1.368 6.895 13.729 -1.4509 -1.2384 1.2976 +11478TIP3 OH289056 3.247 9.013 12.061 -0.0573 -0.7223 0.0250 +11478TIP3 H189057 3.257 8.921 12.039 -0.3734 -0.8564 0.4201 +11478TIP3 H289058 3.335 9.049 12.055 -0.0412 -0.8912 -0.8128 +11479TIP3 OH289059 4.112 0.119 11.550 -0.6165 0.7382 0.3653 +11479TIP3 H189060 4.149 0.205 11.571 0.8646 0.1549 0.2393 +11479TIP3 H289061 4.117 0.112 11.455 0.7949 -0.1150 0.4716 +11480TIP3 OH289062 1.388 4.495 7.324 0.4014 -0.1165 -0.3778 +11480TIP3 H189063 1.448 4.425 7.300 1.2725 -0.3134 2.0565 +11480TIP3 H289064 1.445 4.562 7.362 -0.5961 1.2352 -1.1911 +11481TIP3 OH289065 8.037 6.987 12.144 0.0222 -0.0318 -0.7022 +11481TIP3 H189066 8.052 6.932 12.221 -2.2634 -0.2661 -0.3613 +11481TIP3 H289067 7.984 6.933 12.086 -2.0710 1.6569 -0.4760 +11482TIP3 OH289068 5.070 6.648 9.863 -0.5881 0.4679 0.3471 +11482TIP3 H189069 5.027 6.571 9.901 0.8570 -0.1664 0.7666 +11482TIP3 H289070 5.111 6.691 9.938 1.9971 -0.6044 -0.3523 +11483TIP3 OH289071 8.025 3.051 8.581 -0.2770 -0.1732 -0.1276 +11483TIP3 H189072 8.064 3.053 8.668 -2.5945 1.0869 0.9714 +11483TIP3 H289073 8.044 2.964 8.548 1.7276 -0.2510 1.0971 +11484TIP3 OH289074 2.413 1.804 11.651 0.0895 -0.2729 0.0933 +11484TIP3 H189075 2.319 1.805 11.672 0.1823 -0.3342 0.5206 +11484TIP3 H289076 2.445 1.723 11.691 0.1766 -0.6451 -0.7158 +11485TIP3 OH289077 4.241 9.069 13.497 -0.3397 0.0028 -0.7868 +11485TIP3 H189078 4.296 9.147 13.491 1.2720 -1.0823 -0.6334 +11485TIP3 H289079 4.203 9.074 13.585 0.6726 0.0462 -0.3372 +11486TIP3 OH289080 1.637 4.901 7.877 -0.0776 -0.2149 -0.2396 +11486TIP3 H189081 1.593 4.967 7.823 -1.4802 0.3598 1.5223 +11486TIP3 H289082 1.578 4.885 7.950 0.8812 -2.3907 0.1706 +11487TIP3 OH289083 1.828 2.837 13.747 0.2292 -0.3337 -0.0745 +11487TIP3 H189084 1.801 2.876 13.664 2.7470 -0.4457 -1.0457 +11487TIP3 H289085 1.808 2.903 13.813 2.7332 1.9959 -1.4484 +11488TIP3 OH289086 2.438 2.581 12.354 0.1228 0.1273 0.4208 +11488TIP3 H189087 2.503 2.582 12.283 1.7347 0.7830 1.8466 +11488TIP3 H289088 2.454 2.663 12.401 0.2413 -1.0549 2.5436 +11489TIP3 OH289089 5.186 8.364 10.687 0.0332 -0.1640 0.2950 +11489TIP3 H189090 5.249 8.352 10.616 -0.6106 0.1215 -0.3438 +11489TIP3 H289091 5.188 8.282 10.736 2.6561 0.6691 1.7798 +11490TIP3 OH289092 9.447 9.413 13.124 -0.3128 -0.1239 0.3841 +11490TIP3 H189093 9.418 9.353 13.193 -0.4688 0.3119 0.6989 +11490TIP3 H289094 9.522 9.368 13.084 -1.3892 -1.2707 -0.4465 +11491TIP3 OH289095 6.008 2.180 12.433 -0.4128 0.1003 0.5129 +11491TIP3 H189096 6.028 2.181 12.339 1.0983 0.2138 0.8079 +11491TIP3 H289097 5.914 2.200 12.438 -1.0228 -1.9713 -1.0765 +11492TIP3 OH289098 0.503 10.619 12.015 -0.0909 0.1850 0.3998 +11492TIP3 H189099 0.595 10.645 12.010 -0.2588 0.9523 1.0941 +11492TIP3 H289100 0.458 10.676 11.954 -0.4801 1.6999 2.0221 +11493TIP3 OH289101 9.970 3.854 11.214 0.4234 -0.3952 0.1925 +11493TIP3 H189102 9.997 3.945 11.202 1.7122 -0.9858 -1.7330 +11493TIP3 H289103 9.923 3.831 11.134 -0.9718 -1.0978 1.1601 +11494TIP3 OH289104 6.571 8.554 11.210 -0.7255 0.2902 0.0025 +11494TIP3 H189105 6.641 8.617 11.193 -2.6282 1.8861 -2.6727 +11494TIP3 H289106 6.601 8.473 11.171 1.3768 -0.4025 2.7130 +11495TIP3 OH289107 7.209 7.347 10.420 -0.0224 -0.1914 -0.0852 +11495TIP3 H189108 7.236 7.429 10.379 -0.8208 0.1644 0.0837 +11495TIP3 H289109 7.222 7.363 10.514 0.7339 -0.6068 -0.1100 +11496TIP3 OH289110 10.253 7.403 10.851 0.4476 -0.5683 -0.4200 +11496TIP3 H189111 10.296 7.434 10.771 -0.9455 -0.6219 -1.2191 +11496TIP3 H289112 10.298 7.321 10.872 2.6555 0.7648 0.4477 +11497TIP3 OH289113 6.474 6.898 13.056 -0.3773 0.2954 -0.0228 +11497TIP3 H189114 6.436 6.817 13.090 1.1583 -0.7329 -0.6513 +11497TIP3 H289115 6.480 6.955 13.132 1.5255 -1.3835 1.2163 +11498TIP3 OH289116 7.448 5.759 11.594 0.8907 0.7336 -0.5368 +11498TIP3 H189117 7.541 5.779 11.580 0.7123 0.3575 -2.5045 +11498TIP3 H289118 7.401 5.831 11.552 0.3046 -0.1063 -1.3624 +11499TIP3 OH289119 8.575 11.393 11.535 0.2951 0.1476 -0.2314 +11499TIP3 H189120 8.509 11.332 11.503 0.1897 -0.5560 1.2651 +11499TIP3 H289121 8.602 11.441 11.457 -1.3178 -0.1697 -1.0335 +11500TIP3 OH289122 0.860 1.895 8.889 -0.5931 -0.2117 0.7864 +11500TIP3 H189123 0.864 1.979 8.844 2.1770 -0.3404 0.5798 +11500TIP3 H289124 0.911 1.908 8.969 -1.3890 -1.2981 1.5001 +11501TIP3 OH289125 1.977 9.603 10.511 0.0878 0.7736 -0.5589 +11501TIP3 H189126 1.911 9.579 10.576 -2.0106 -0.5713 -2.9764 +11501TIP3 H289127 2.019 9.520 10.487 -0.4191 0.9299 -2.1112 +11502TIP3 OH289128 0.573 2.242 10.379 -0.3595 -0.3319 -0.0271 +11502TIP3 H189129 0.625 2.282 10.449 0.0149 -1.0725 0.1206 +11502TIP3 H289130 0.593 2.149 10.383 -2.3733 -0.7965 0.6134 +11503TIP3 OH289131 1.790 3.371 11.307 -0.3550 0.3221 0.0238 +11503TIP3 H189132 1.718 3.394 11.365 -0.5409 1.5974 -0.6773 +11503TIP3 H289133 1.748 3.331 11.231 -0.1477 -0.8942 0.5262 +11504TIP3 OH289134 0.548 11.313 12.028 -0.0534 0.2253 -0.0987 +11504TIP3 H189135 0.488 11.323 11.955 0.1728 -0.8336 -0.4445 +11504TIP3 H289136 0.541 11.396 12.076 -2.1572 -0.0443 0.1549 +11505TIP3 OH289137 2.500 7.966 13.206 0.0746 -0.4107 0.2059 +11505TIP3 H189138 2.433 8.028 13.180 1.4640 0.7618 -0.7617 +11505TIP3 H289139 2.562 7.965 13.132 0.2588 -2.7416 0.2988 +11506TIP3 OH289140 10.072 7.165 10.515 0.2260 -0.0216 0.4426 +11506TIP3 H189141 10.009 7.217 10.565 0.3838 0.5679 0.0382 +11506TIP3 H289142 10.077 7.208 10.430 0.4692 -0.6214 0.1462 +11507TIP3 OH289143 10.514 1.285 7.950 0.4067 0.0054 0.1761 +11507TIP3 H189144 10.571 1.208 7.957 -1.1574 -1.7708 -3.9904 +11507TIP3 H289145 10.568 1.350 7.905 0.4548 -0.1349 0.0306 +11508TIP3 OH289146 4.146 3.887 8.354 0.0877 0.4266 0.3095 +11508TIP3 H189147 4.179 3.890 8.264 0.6851 -1.5330 0.4169 +11508TIP3 H289148 4.149 3.978 8.383 0.3351 1.0381 -1.4813 +11509TIP3 OH289149 3.991 1.187 7.861 -1.2173 -0.2471 -0.3382 +11509TIP3 H189150 3.995 1.224 7.772 -0.5187 1.5665 0.3974 +11509TIP3 H289151 3.985 1.263 7.918 -2.2241 -1.3982 1.1761 +11510TIP3 OH289152 3.434 5.328 9.684 -0.0025 0.2747 -0.0702 +11510TIP3 H189153 3.463 5.381 9.759 -0.4291 0.2752 0.1006 +11510TIP3 H289154 3.505 5.335 9.620 0.6575 -0.2264 0.5792 +11511TIP3 OH289155 4.384 6.676 10.623 0.4755 0.2311 0.4674 +11511TIP3 H189156 4.437 6.657 10.546 -1.2500 -0.3333 -0.6308 +11511TIP3 H289157 4.414 6.613 10.689 1.3031 0.0669 -0.0481 +11512TIP3 OH289158 8.591 10.127 8.516 0.3943 -0.1681 0.0943 +11512TIP3 H189159 8.506 10.141 8.474 0.1163 0.5425 0.8626 +11512TIP3 H289160 8.591 10.035 8.540 -0.9600 0.2081 1.7373 +11513TIP3 OH289161 4.883 11.135 8.773 0.3133 0.0660 0.1859 +11513TIP3 H189162 4.876 11.203 8.706 -1.9973 -0.9626 -0.7115 +11513TIP3 H289163 4.865 11.053 8.727 1.2156 -0.9791 1.6016 +11514TIP3 OH289164 9.065 7.269 12.345 0.0894 0.0764 0.0219 +11514TIP3 H189165 9.150 7.256 12.387 -0.7099 -1.1103 1.3781 +11514TIP3 H289166 9.039 7.181 12.317 -0.2314 0.5804 -1.3707 +11515TIP3 OH289167 11.118 1.996 10.286 -0.3930 0.0273 -0.1760 +11515TIP3 H189168 11.040 1.992 10.231 0.1169 0.2118 -0.9221 +11515TIP3 H289169 11.113 2.082 10.328 0.4060 0.8598 -1.7321 +11516TIP3 OH289170 8.068 10.579 9.521 0.4285 -0.0578 0.0611 +11516TIP3 H189171 8.093 10.498 9.565 0.0513 -0.1329 0.1375 +11516TIP3 H289172 8.023 10.551 9.442 -0.8752 0.0613 0.7364 +11517TIP3 OH289173 10.996 8.431 10.282 -0.0063 -0.2728 0.1852 +11517TIP3 H189174 10.995 8.510 10.229 1.8632 -0.0200 0.4630 +11517TIP3 H289175 10.911 8.390 10.266 -1.1169 1.8831 0.2113 +11518TIP3 OH289176 7.575 10.215 9.738 0.2221 0.0083 -0.1253 +11518TIP3 H189177 7.510 10.155 9.701 -0.0681 1.0132 -1.2878 +11518TIP3 H289178 7.653 10.161 9.749 -0.2235 -0.7416 -0.5114 +11519TIP3 OH289179 6.830 10.315 11.505 -0.0462 0.2957 -0.0410 +11519TIP3 H189180 6.770 10.246 11.533 -0.2216 0.2086 -0.6247 +11519TIP3 H289181 6.908 10.268 11.475 0.1268 0.3872 0.2634 +11520TIP3 OH289182 3.081 11.458 12.626 0.4334 -0.8952 -0.2946 +11520TIP3 H189183 3.060 11.454 12.719 0.7366 0.5824 -0.1414 +11520TIP3 H289184 3.004 11.422 12.582 0.4748 -2.0311 0.5290 +11521TIP3 OH289185 4.530 5.931 7.678 -0.0591 0.2454 0.0705 +11521TIP3 H189186 4.465 5.912 7.745 -0.5907 0.3635 -0.4038 +11521TIP3 H289187 4.504 6.016 7.642 -0.2047 -0.1503 -0.7820 +11522TIP3 OH289188 3.641 6.758 12.116 -0.8791 0.1284 0.2205 +11522TIP3 H189189 3.659 6.727 12.205 0.9088 0.3328 -0.0266 +11522TIP3 H289190 3.726 6.787 12.084 -0.9611 -2.1527 -2.4144 +11523TIP3 OH289191 2.368 7.499 13.375 -0.1879 0.1279 -0.2436 +11523TIP3 H189192 2.430 7.476 13.305 -0.3655 0.9854 -0.6980 +11523TIP3 H289193 2.349 7.416 13.418 -0.2051 -0.4568 -1.3264 +11524TIP3 OH289194 2.686 5.003 10.029 0.0616 -0.4630 0.0002 +11524TIP3 H189195 2.597 4.969 10.039 -0.0029 -0.1563 0.5386 +11524TIP3 H289196 2.713 5.024 10.119 1.5618 -2.7503 0.1829 +11525TIP3 OH289197 1.372 2.041 9.860 0.1349 -0.2569 0.3174 +11525TIP3 H189198 1.456 2.086 9.866 0.5178 -0.7048 -1.3019 +11525TIP3 H289199 1.362 2.021 9.767 -1.6649 -0.4100 0.5113 +11526TIP3 OH289200 1.037 4.685 9.630 -0.3607 -0.1354 0.0304 +11526TIP3 H189201 1.020 4.669 9.722 1.0664 -0.8037 0.1928 +11526TIP3 H289202 1.084 4.769 9.628 0.4137 -0.5668 -0.0050 +11527TIP3 OH289203 0.973 2.116 11.112 0.8115 -0.5042 0.8722 +11527TIP3 H189204 1.049 2.119 11.170 -0.0051 -2.8600 2.2436 +11527TIP3 H289205 0.985 2.036 11.062 0.0691 0.0196 -0.1705 +11528TIP3 OH289206 6.644 4.431 12.011 -0.4604 -0.3129 0.3897 +11528TIP3 H189207 6.720 4.376 11.992 -0.8868 -0.6346 -0.4004 +11528TIP3 H289208 6.666 4.473 12.095 0.9586 0.2641 -0.2330 +11529TIP3 OH289209 5.760 6.532 11.047 -0.0054 0.4550 0.2454 +11529TIP3 H189210 5.836 6.583 11.017 -0.2272 0.5798 -0.1059 +11529TIP3 H289211 5.790 6.490 11.128 0.1830 1.1433 0.5420 +11530TIP3 OH289212 3.721 0.271 9.428 0.1316 0.3938 -0.2213 +11530TIP3 H189213 3.683 0.289 9.342 2.6046 -0.5525 -1.5877 +11530TIP3 H289214 3.790 0.207 9.412 -0.4720 -1.1840 2.7568 +11531TIP3 OH289215 3.190 1.035 11.006 0.1427 0.8346 -0.1246 +11531TIP3 H189216 3.259 0.996 11.059 0.1046 1.3221 0.2978 +11531TIP3 H289217 3.234 1.063 10.926 0.2405 0.2680 -0.2717 +11532TIP3 OH289218 0.956 9.994 7.892 0.6771 0.2781 0.6496 +11532TIP3 H189219 1.022 9.927 7.874 -0.5783 -0.1703 -2.9681 +11532TIP3 H289220 1.007 10.072 7.915 2.3691 -0.5527 -0.0733 +11533TIP3 OH289221 5.062 5.460 11.532 -0.2033 0.0237 -0.0153 +11533TIP3 H189222 5.108 5.376 11.535 -1.1871 -0.5118 0.4750 +11533TIP3 H289223 4.973 5.440 11.560 -0.4591 1.2339 0.1028 +11534TIP3 OH289224 0.360 0.610 14.390 -0.3242 0.5571 0.5471 +11534TIP3 H189225 0.438 0.639 14.342 0.0886 0.2281 1.0154 +11534TIP3 H289226 0.298 0.584 14.321 0.8536 -1.4534 0.1952 +11535TIP3 OH289227 1.043 7.252 10.728 -0.5442 -0.4092 -0.4996 +11535TIP3 H189228 1.125 7.292 10.757 -0.1562 0.3260 -2.4125 +11535TIP3 H289229 1.006 7.211 10.806 0.7884 0.7293 0.7738 +11536TIP3 OH289230 5.415 7.653 11.409 -0.3645 0.2954 0.1427 +11536TIP3 H189231 5.460 7.574 11.439 -0.4554 0.9638 2.1650 +11536TIP3 H289232 5.430 7.654 11.314 -0.6488 -2.3033 -0.0018 +11537TIP3 OH289233 7.970 5.281 8.525 0.4408 0.0524 -0.2114 +11537TIP3 H189234 8.008 5.198 8.553 1.5661 0.3978 -0.6409 +11537TIP3 H289235 8.034 5.347 8.554 0.7977 0.5595 -2.0293 +11538TIP3 OH289236 3.841 5.863 14.944 -0.1209 0.2329 0.3689 +11538TIP3 H189237 3.863 5.788 14.999 1.5834 2.0986 2.4533 +11538TIP3 H289238 3.922 5.884 14.898 -0.8352 0.2584 -0.9126 +11539TIP3 OH289239 7.125 10.332 11.221 -0.3247 0.0896 -0.2407 +11539TIP3 H189240 7.092 10.303 11.306 2.2000 -1.6567 0.2526 +11539TIP3 H289241 7.120 10.428 11.225 -1.1078 0.0203 1.4830 +11540TIP3 OH289242 9.435 1.735 15.069 0.4345 -0.2409 0.0798 +11540TIP3 H189243 9.517 1.776 15.043 0.5008 -0.8242 -0.6721 +11540TIP3 H289244 9.381 1.807 15.103 1.1325 0.1940 0.2729 +11541TIP3 OH289245 6.718 0.685 11.392 -0.6888 0.4921 0.1698 +11541TIP3 H189246 6.680 0.770 11.371 -0.1845 0.4846 -0.8227 +11541TIP3 H289247 6.655 0.622 11.357 0.4734 0.4759 -2.0984 +11542TIP3 OH289248 7.974 11.273 7.846 0.1740 0.0736 -0.0433 +11542TIP3 H189249 7.954 11.365 7.831 -1.8883 -0.0025 1.7920 +11542TIP3 H289250 7.940 11.229 7.768 0.9622 0.8013 -0.8249 +11543TIP3 OH289251 5.673 2.420 13.275 -0.3013 0.0996 -0.2741 +11543TIP3 H189252 5.737 2.400 13.206 0.2770 -0.2513 0.3514 +11543TIP3 H289253 5.613 2.345 13.274 0.1547 -0.2798 0.1071 +11544TIP3 OH289254 4.282 1.204 10.006 0.3820 0.5738 -0.1623 +11544TIP3 H189255 4.369 1.170 9.984 0.3218 1.6836 -2.3546 +11544TIP3 H289256 4.224 1.128 9.999 0.8553 0.2713 -0.9678 +11545TIP3 OH289257 5.749 2.840 8.558 0.0951 -0.3263 0.2309 +11545TIP3 H189258 5.702 2.923 8.563 -0.3054 -0.3462 -2.0595 +11545TIP3 H289259 5.822 2.858 8.499 0.8766 -1.2474 0.8819 +11546TIP3 OH289260 1.777 2.637 13.400 -0.5962 0.0626 -0.5165 +11546TIP3 H189261 1.806 2.560 13.351 0.1607 1.0246 -1.6195 +11546TIP3 H289262 1.682 2.627 13.406 -0.3669 -1.9144 1.0468 +11547TIP3 OH289263 11.330 2.388 8.862 0.0333 -0.0413 -0.1241 +11547TIP3 H189264 11.422 2.413 8.851 -0.2845 2.3844 1.9976 +11547TIP3 H289265 11.325 2.355 8.951 -1.5042 1.7114 0.4788 +11548TIP3 OH289266 3.417 10.353 9.026 -0.0939 -0.1126 -0.3852 +11548TIP3 H189267 3.345 10.336 8.965 -0.3792 0.5853 -0.2510 +11548TIP3 H289268 3.481 10.285 9.006 -1.0121 -1.0710 -0.1493 +11549TIP3 OH289269 10.067 10.982 9.709 0.1202 -0.0799 0.3637 +11549TIP3 H189270 9.999 11.042 9.740 0.1026 0.7242 -1.1248 +11549TIP3 H289271 10.113 11.031 9.641 2.3114 -0.5680 1.4287 +11550TIP3 OH289272 0.334 6.515 9.575 -0.0133 -0.1966 -0.0382 +11550TIP3 H189273 0.266 6.580 9.559 -0.0559 -0.3573 -0.5239 +11550TIP3 H289274 0.290 6.431 9.561 0.1811 -0.3127 0.0429 +11551TIP3 OH289275 8.724 7.399 14.272 -0.0297 -0.2399 -0.1216 +11551TIP3 H189276 8.634 7.410 14.243 0.4226 0.2900 -1.4207 +11551TIP3 H289277 8.754 7.320 14.227 1.2520 1.5851 -2.7561 +11552TIP3 OH289278 0.526 1.604 10.735 0.3843 -0.3682 0.2232 +11552TIP3 H189279 0.447 1.631 10.782 0.9539 0.2582 0.8550 +11552TIP3 H289280 0.515 1.637 10.646 -0.2067 -0.5732 0.2214 +11553TIP3 OH289281 6.925 3.529 13.087 0.1315 -0.0685 0.3563 +11553TIP3 H189282 6.938 3.615 13.128 0.0845 -0.0706 0.3762 +11553TIP3 H289283 6.966 3.537 13.001 -0.7896 0.3131 -0.0676 +11554TIP3 OH289284 11.172 11.108 11.064 0.1047 -0.3835 0.2586 +11554TIP3 H189285 11.186 11.190 11.112 0.9749 0.1376 -0.8441 +11554TIP3 H289286 11.079 11.109 11.042 -0.0514 -0.0608 0.8854 +11555TIP3 OH289287 11.383 9.495 8.415 0.5179 -0.3439 0.1404 +11555TIP3 H189288 11.382 9.503 8.510 -0.0102 0.3950 0.0818 +11555TIP3 H289289 11.434 9.569 8.385 -0.4095 0.1792 -0.2033 +11556TIP3 OH289290 8.317 5.162 9.748 -0.5992 -0.8076 -0.2110 +11556TIP3 H189291 8.319 5.169 9.652 -1.6184 0.3566 -0.1686 +11556TIP3 H289292 8.400 5.200 9.776 -0.8887 0.1323 -0.5864 +11557TIP3 OH289293 6.490 10.690 11.414 0.2653 0.2485 0.0946 +11557TIP3 H189294 6.431 10.730 11.349 0.4134 2.0988 1.0473 +11557TIP3 H289295 6.531 10.618 11.366 -1.2473 0.1728 -1.2106 +11558TIP3 OH289296 10.251 2.388 9.652 0.3845 0.0819 -0.7518 +11558TIP3 H189297 10.245 2.307 9.702 -1.2674 0.1534 -0.7948 +11558TIP3 H289298 10.167 2.396 9.607 0.4730 1.8358 -0.7086 +11559TIP3 OH289299 0.685 2.891 11.139 0.4056 -0.3734 0.3543 +11559TIP3 H189300 0.730 2.857 11.217 -1.5324 -0.1172 1.6371 +11559TIP3 H289301 0.665 2.982 11.161 -0.4069 -0.3757 -0.3375 +11560TIP3 OH289302 0.010 2.217 8.094 0.2667 0.2119 0.2487 +11560TIP3 H189303 0.050 2.280 8.154 -0.3202 -0.3693 1.2764 +11560TIP3 H289304 -0.027 2.150 8.151 0.5444 -0.8743 -0.8070 +11561TIP3 OH289305 3.485 3.743 12.036 0.9113 0.6024 0.0378 +11561TIP3 H189306 3.460 3.667 12.088 1.0987 0.1669 -0.4949 +11561TIP3 H289307 3.406 3.768 11.989 0.0489 2.4836 2.2796 +11562TIP3 OH289308 1.800 8.829 11.691 -0.1807 -0.2818 0.3541 +11562TIP3 H189309 1.782 8.746 11.734 -0.2897 -0.0617 0.7359 +11562TIP3 H289310 1.885 8.856 11.725 -0.2811 -0.0924 0.4577 +11563TIP3 OH289311 11.367 0.345 14.261 0.2911 -0.5994 0.1702 +11563TIP3 H189312 11.389 0.262 14.218 -0.6984 -0.7429 -0.0809 +11563TIP3 H289313 11.451 0.390 14.271 0.7353 -1.2728 -0.4433 +11564TIP3 OH289314 4.876 0.677 8.371 0.3636 -0.2537 -0.2348 +11564TIP3 H189315 4.949 0.619 8.389 0.7422 -0.4904 -2.3236 +11564TIP3 H289316 4.897 0.758 8.419 1.8757 -0.3971 -0.6177 +11565TIP3 OH289317 7.276 7.866 14.304 0.0781 -0.8593 0.2213 +11565TIP3 H189318 7.243 7.777 14.294 -1.1133 -0.3630 -0.3748 +11565TIP3 H289319 7.233 7.916 14.235 0.2838 0.3079 0.9154 +11566TIP3 OH289320 10.374 4.910 11.250 -0.5765 -0.4537 0.5397 +11566TIP3 H189321 10.373 4.943 11.340 -0.8954 1.4234 -0.1043 +11566TIP3 H289322 10.440 4.962 11.205 -1.0351 -0.7390 -0.5188 +11567TIP3 OH289323 2.955 10.152 15.131 -0.8282 0.1619 0.0332 +11567TIP3 H189324 2.871 10.119 15.161 -0.7246 0.2177 0.3840 +11567TIP3 H289325 2.966 10.235 15.177 1.7678 -2.1140 4.0543 +11568TIP3 OH289326 3.780 8.971 9.091 0.0730 -0.7537 0.2506 +11568TIP3 H189327 3.757 8.882 9.117 -1.9633 -0.1061 0.8805 +11568TIP3 H289328 3.722 8.990 9.017 0.9466 -0.1641 -0.3047 +11569TIP3 OH289329 3.406 11.050 13.590 0.6540 0.0249 0.6546 +11569TIP3 H189330 3.492 11.081 13.621 2.5402 -2.3378 -1.7182 +11569TIP3 H289331 3.399 11.086 13.502 -0.7256 -0.0125 0.7393 +11570TIP3 OH289332 10.000 5.047 7.862 -0.0421 -0.2434 0.0370 +11570TIP3 H189333 9.954 5.056 7.778 0.5797 -1.1931 -0.4173 +11570TIP3 H289334 10.084 5.091 7.848 -0.7944 1.5719 0.8984 +11571TIP3 OH289335 2.073 11.363 9.429 -0.6247 -0.6593 0.1766 +11571TIP3 H189336 2.094 11.438 9.484 1.1797 -0.5524 -0.5912 +11571TIP3 H289337 2.158 11.323 9.410 -1.2839 -1.2809 -1.6790 +11572TIP3 OH289338 1.206 4.659 11.120 -0.4239 0.0716 -0.4221 +11572TIP3 H189339 1.122 4.646 11.077 -0.1275 -1.9863 -0.4847 +11572TIP3 H289340 1.271 4.639 11.053 0.0949 0.1658 0.0438 +11573TIP3 OH289341 9.238 11.104 14.644 0.2570 0.2492 0.1953 +11573TIP3 H189342 9.187 11.032 14.683 -0.2458 0.4219 -0.1336 +11573TIP3 H289343 9.175 11.151 14.589 0.4828 1.1864 0.7209 +11574TIP3 OH289344 11.538 6.474 11.655 0.4555 0.4531 0.0863 +11574TIP3 H189345 11.504 6.539 11.595 1.1785 -0.1847 -1.0636 +11574TIP3 H289346 11.560 6.399 11.600 0.2139 -0.5408 1.2840 +11575TIP3 OH289347 9.295 4.264 11.027 -0.6173 -0.1155 -0.6934 +11575TIP3 H189348 9.379 4.239 10.988 -1.2103 -0.2766 -1.9116 +11575TIP3 H289349 9.266 4.186 11.074 -0.3162 -0.2280 -0.6912 +11576TIP3 OH289350 4.981 6.005 11.822 -0.1823 -0.4129 -0.4211 +11576TIP3 H189351 4.950 5.970 11.738 -2.9544 0.0621 0.2767 +11576TIP3 H289352 4.957 5.937 11.886 -1.5841 0.7973 0.3964 +11577TIP3 OH289353 9.707 1.412 9.833 0.1574 0.3570 -0.0577 +11577TIP3 H189354 9.655 1.332 9.836 -0.5993 0.8010 -0.7863 +11577TIP3 H289355 9.673 1.460 9.758 -0.0147 1.7565 0.8571 +11578TIP3 OH289356 4.612 5.064 9.225 0.2296 -0.1036 0.7390 +11578TIP3 H189357 4.562 5.050 9.145 0.9551 -0.2026 0.2902 +11578TIP3 H289358 4.633 4.976 9.257 -0.5548 -0.0725 1.3673 +11579TIP3 OH289359 3.155 4.438 10.917 -0.3577 -0.2560 0.1318 +11579TIP3 H189360 3.209 4.415 10.841 1.7558 -1.4314 1.8691 +11579TIP3 H289361 3.082 4.376 10.913 1.2632 -2.3287 0.5518 +11580TIP3 OH289362 2.672 0.867 9.965 -0.8464 0.0831 -0.1234 +11580TIP3 H189363 2.713 0.805 9.905 0.0531 0.5326 0.0081 +11580TIP3 H289364 2.639 0.813 10.036 -0.1487 -0.2634 -0.0523 +11581TIP3 OH289365 5.675 11.337 8.738 -0.3733 0.0310 -0.5637 +11581TIP3 H189366 5.663 11.341 8.643 -0.5622 -0.3472 -0.5584 +11581TIP3 H289367 5.769 11.340 8.751 -0.1430 -2.6494 -0.9225 +11582TIP3 OH289368 5.973 2.876 13.248 -0.2403 0.4993 0.1499 +11582TIP3 H189369 6.000 2.930 13.174 0.5568 1.3168 1.0153 +11582TIP3 H289370 5.995 2.786 13.222 -1.2485 0.6157 -1.1518 +11583TIP3 OH289371 11.528 2.999 10.772 -0.2665 -0.2455 -0.3437 +11583TIP3 H189372 11.555 2.916 10.812 -1.9689 -0.3355 0.7386 +11583TIP3 H289373 11.547 2.988 10.679 0.0249 -1.6597 -0.1414 +11584TIP3 OH289374 5.294 9.653 8.096 0.0412 -0.1522 -0.3495 +11584TIP3 H189375 5.313 9.626 8.186 -0.9841 -1.0104 -0.3675 +11584TIP3 H289376 5.351 9.598 8.043 0.7847 0.4863 -0.2296 +11585TIP3 OH289377 10.654 2.685 11.634 0.0018 0.7846 -0.7495 +11585TIP3 H189378 10.701 2.715 11.712 0.8113 1.8332 -1.6004 +11585TIP3 H289379 10.570 2.729 11.638 -0.0687 0.6184 -0.3312 +11586TIP3 OH289380 5.982 1.687 10.293 0.0766 -0.4159 0.5529 +11586TIP3 H189381 5.987 1.767 10.241 0.7146 -0.7567 0.0617 +11586TIP3 H289382 5.889 1.666 10.297 -0.0227 -0.1146 -0.0415 +11587TIP3 OH289383 1.290 2.042 8.196 0.1221 0.1569 -0.0571 +11587TIP3 H189384 1.383 2.031 8.217 1.0421 1.1176 -3.0336 +11587TIP3 H289385 1.258 2.106 8.259 2.1794 1.6468 -0.3997 +11588TIP3 OH289386 0.345 6.813 8.280 -0.0325 -0.0994 0.0373 +11588TIP3 H189387 0.342 6.721 8.306 -0.7821 0.1201 0.8087 +11588TIP3 H289388 0.315 6.814 8.189 -0.7117 -0.5527 0.2486 +11589TIP3 OH289389 2.050 9.126 11.292 -0.2069 0.1594 0.0240 +11589TIP3 H189390 1.988 9.092 11.356 0.5965 0.7821 1.1612 +11589TIP3 H289391 2.015 9.211 11.265 -1.1808 -0.6239 -1.3304 +11590TIP3 OH289392 3.711 7.113 10.262 0.3089 0.0682 0.4838 +11590TIP3 H189393 3.700 7.075 10.349 -1.7681 -2.8048 -0.8703 +11590TIP3 H289394 3.671 7.049 10.203 -1.1442 3.2887 -2.3493 +11591TIP3 OH289395 9.210 2.969 10.575 -0.4781 0.4909 -0.3295 +11591TIP3 H189396 9.130 2.920 10.562 -0.8375 0.3130 2.0126 +11591TIP3 H289397 9.238 2.994 10.487 -2.4661 -0.4057 -1.2826 +11592TIP3 OH289398 1.987 4.088 8.767 0.0405 -0.0377 -0.1187 +11592TIP3 H189399 1.913 4.042 8.729 -0.7535 0.9252 0.2153 +11592TIP3 H289400 1.983 4.068 8.861 0.8774 -0.8827 -0.2493 +11593TIP3 OH289401 2.647 7.085 7.538 0.5812 -0.0115 0.4562 +11593TIP3 H189402 2.585 7.020 7.570 1.8008 -0.6463 1.5955 +11593TIP3 H289403 2.610 7.169 7.566 -0.8315 -0.1893 -0.7427 +11594TIP3 OH289404 5.988 8.045 14.480 -0.5462 -0.5872 0.3414 +11594TIP3 H189405 6.016 8.042 14.571 -0.8576 0.0153 0.4614 +11594TIP3 H289406 5.912 8.103 14.480 0.7966 1.3140 -0.6350 +11595TIP3 OH289407 8.174 5.378 14.599 0.6369 0.0723 -0.2701 +11595TIP3 H189408 8.139 5.447 14.542 -0.3957 -0.0497 0.2010 +11595TIP3 H289409 8.269 5.386 14.590 0.6181 2.4672 0.8355 +11596TIP3 OH289410 7.100 1.442 12.655 0.7163 -0.1614 0.1594 +11596TIP3 H189411 7.073 1.408 12.570 -0.4618 -0.2800 0.5626 +11596TIP3 H289412 7.185 1.483 12.639 -0.0127 0.8382 -1.3263 +11597TIP3 OH289413 5.685 10.828 13.389 -0.0776 0.2171 -0.2820 +11597TIP3 H189414 5.647 10.746 13.359 0.1891 0.1763 -0.5185 +11597TIP3 H289415 5.611 10.879 13.421 -0.1413 -0.4781 0.7310 +11598TIP3 OH289416 4.943 3.033 12.265 -0.2834 -0.5301 -0.2653 +11598TIP3 H189417 4.880 3.045 12.335 -2.2924 -2.6074 -1.5840 +11598TIP3 H289418 4.897 3.062 12.186 1.5339 0.7507 -0.9323 +11599TIP3 OH289419 8.564 4.375 8.104 0.9020 -0.3683 0.0837 +11599TIP3 H189420 8.550 4.316 8.030 -1.0149 0.1013 -0.0024 +11599TIP3 H289421 8.495 4.441 8.094 2.8442 1.8233 0.2533 +11600TIP3 OH289422 2.933 11.569 9.362 0.0313 -0.1812 0.3035 +11600TIP3 H189423 2.866 11.511 9.326 -0.7154 -0.0827 1.4735 +11600TIP3 H289424 2.912 11.574 9.456 -0.0653 2.1045 0.2202 +11601TIP3 OH289425 3.562 11.474 9.952 0.1984 -0.3449 0.4213 +11601TIP3 H189426 3.527 11.474 9.863 1.7207 -0.1748 -0.2060 +11601TIP3 H289427 3.559 11.382 9.978 0.9913 -0.5959 -0.3285 +11602TIP3 OH289428 10.640 1.621 13.224 0.4324 0.2988 -0.2863 +11602TIP3 H189429 10.623 1.689 13.160 -0.1427 -0.9296 -1.4735 +11602TIP3 H289430 10.564 1.564 13.221 1.4033 -1.0611 -0.1861 +11603TIP3 OH289431 0.885 6.161 7.320 -0.1382 -0.2125 -0.0296 +11603TIP3 H189432 0.807 6.107 7.331 -0.2397 0.3086 2.4371 +11603TIP3 H289433 0.865 6.242 7.367 2.3046 -0.5749 1.8262 +11604TIP3 OH289434 4.666 5.487 8.517 0.0608 -0.1462 0.1580 +11604TIP3 H189435 4.601 5.546 8.556 -0.4809 -0.7509 0.1748 +11604TIP3 H289436 4.723 5.545 8.467 -0.2967 0.4294 0.4020 +11605TIP3 OH289437 4.779 11.076 14.100 -0.3682 -0.3479 -0.0121 +11605TIP3 H189438 4.857 11.059 14.048 -1.2916 -2.3479 -0.8397 +11605TIP3 H289439 4.803 11.048 14.188 -0.0603 -0.6860 -0.1992 +11606TIP3 OH289440 8.280 2.273 13.678 -0.1219 -0.1497 0.2385 +11606TIP3 H189441 8.187 2.269 13.657 -0.1175 0.4704 0.0722 +11606TIP3 H289442 8.310 2.183 13.670 -0.9257 -0.5334 1.3686 +11607TIP3 OH289443 4.081 3.839 8.884 -0.2585 0.2346 -0.2775 +11607TIP3 H189444 4.162 3.891 8.875 1.5090 -2.1007 0.9822 +11607TIP3 H289445 4.081 3.782 8.808 -0.9704 0.4935 -0.4755 +11608TIP3 OH289446 7.165 3.970 12.524 -0.0178 0.2214 0.8324 +11608TIP3 H189447 7.096 4.032 12.547 0.6862 0.2886 2.9372 +11608TIP3 H289448 7.222 4.019 12.464 -2.0819 -0.0620 -1.5487 +11609TIP3 OH289449 7.092 9.765 11.179 0.4736 -0.0149 -0.5014 +11609TIP3 H189450 7.106 9.856 11.207 0.0095 -0.4934 1.4473 +11609TIP3 H289451 7.180 9.728 11.171 0.6583 0.5505 -1.1420 +11610TIP3 OH289452 1.938 3.639 12.735 -0.0357 0.1349 0.1808 +11610TIP3 H189453 1.927 3.733 12.721 0.8564 0.1054 -0.8474 +11610TIP3 H289454 1.922 3.600 12.649 0.4785 -0.5714 0.3948 +11611TIP3 OH289455 9.962 1.225 11.215 0.1422 0.1393 -0.2505 +11611TIP3 H189456 10.007 1.186 11.139 -1.5280 1.7745 -2.1983 +11611TIP3 H289457 10.028 1.279 11.257 0.7503 0.3781 -1.4595 +11612TIP3 OH289458 8.650 1.160 9.772 0.3471 -0.0137 -0.1033 +11612TIP3 H189459 8.585 1.145 9.703 -2.5279 0.3228 2.3360 +11612TIP3 H289460 8.680 1.250 9.756 -0.1384 0.0010 -1.0174 +11613TIP3 OH289461 0.583 1.925 10.133 0.3730 -0.2119 -0.3221 +11613TIP3 H189462 0.576 1.981 10.056 -2.6587 -1.1762 -0.8678 +11613TIP3 H289463 0.511 1.952 10.189 0.0779 -2.1652 0.3114 +11614TIP3 OH289464 6.090 4.179 9.177 -0.0065 -0.3732 0.2947 +11614TIP3 H189465 6.173 4.133 9.192 0.7007 -0.0494 -2.1370 +11614TIP3 H289466 6.024 4.110 9.179 0.5620 -0.9286 0.4507 +11615TIP3 OH289467 9.436 8.420 15.259 0.1247 -0.2754 0.4693 +11615TIP3 H189468 9.530 8.438 15.254 0.3319 -1.2451 0.6610 +11615TIP3 H289469 9.401 8.491 15.313 0.7959 -0.0951 0.6785 +11616TIP3 OH289470 1.838 3.774 9.978 -0.3497 -0.1261 -0.3012 +11616TIP3 H189471 1.831 3.823 9.896 1.4385 0.2565 -0.2646 +11616TIP3 H289472 1.825 3.683 9.952 -1.9172 0.1675 -0.6461 +11617TIP3 OH289473 6.720 4.865 9.790 -0.3261 0.2902 -0.2022 +11617TIP3 H189474 6.767 4.783 9.780 -1.0566 -0.2516 0.6995 +11617TIP3 H289475 6.780 4.922 9.838 0.1228 0.2475 -0.7038 +11618TIP3 OH289476 0.106 2.984 7.910 -0.0667 0.0731 -0.9015 +11618TIP3 H189477 0.175 2.919 7.915 -1.3383 -1.1985 1.6050 +11618TIP3 H289478 0.024 2.933 7.911 -1.1111 1.5768 -2.5171 +11619TIP3 OH289479 7.899 9.115 9.338 -0.3647 0.2291 0.3150 +11619TIP3 H189480 7.809 9.147 9.332 0.1907 1.8104 -0.1499 +11619TIP3 H289481 7.940 9.172 9.402 0.2711 -0.6200 0.6862 +11620TIP3 OH289482 7.944 4.701 10.182 -0.1514 -0.0770 0.4322 +11620TIP3 H189483 7.918 4.690 10.274 3.5750 -2.1654 1.4602 +11620TIP3 H289484 7.985 4.788 10.180 -0.9583 0.3121 0.5261 +11621TIP3 OH289485 8.402 0.306 12.467 -0.2942 0.1515 -0.2851 +11621TIP3 H189486 8.379 0.301 12.374 0.2011 -1.1197 -0.3575 +11621TIP3 H289487 8.498 0.303 12.467 -0.3065 -0.3852 0.2865 +11622TIP3 OH289488 0.220 10.131 10.827 0.3115 0.2258 -0.1378 +11622TIP3 H189489 0.189 10.041 10.831 2.0652 -0.3833 0.4950 +11622TIP3 H289490 0.167 10.172 10.758 -0.2778 -1.3621 -0.6637 +11623TIP3 OH289491 9.547 11.443 14.101 0.5961 0.0260 -0.0067 +11623TIP3 H189492 9.481 11.399 14.047 -0.8913 0.2389 1.5575 +11623TIP3 H289493 9.627 11.441 14.048 -0.2611 -1.6326 -1.3217 +11624TIP3 OH289494 9.249 2.506 8.341 0.2967 0.1803 0.3464 +11624TIP3 H189495 9.234 2.581 8.283 -0.0633 -1.4659 -1.8004 +11624TIP3 H289496 9.165 2.493 8.385 -0.3662 -0.3080 -0.9892 +11625TIP3 OH289497 2.161 4.515 13.749 0.1329 -0.2767 0.3907 +11625TIP3 H189498 2.166 4.464 13.668 1.1125 0.9965 -0.4064 +11625TIP3 H289499 2.138 4.452 13.817 1.7611 -1.8671 -0.4559 +11626TIP3 OH289500 0.676 9.281 13.517 -0.1010 -0.4515 -0.1978 +11626TIP3 H189501 0.763 9.243 13.527 0.0447 0.1629 0.9741 +11626TIP3 H289502 0.654 9.316 13.603 0.6878 4.1209 -1.5548 +11627TIP3 OH289503 0.051 5.649 13.729 -0.5461 0.3855 -0.0677 +11627TIP3 H189504 0.075 5.676 13.817 -1.5646 1.8835 -0.2157 +11627TIP3 H289505 0.115 5.690 13.672 1.4502 -2.2989 0.0154 +11628TIP3 OH289506 4.019 5.258 12.255 0.4266 0.2786 -0.0994 +11628TIP3 H189507 3.978 5.337 12.292 1.0828 -0.0369 1.3768 +11628TIP3 H289508 3.955 5.188 12.271 0.8944 0.0592 0.8881 +11629TIP3 OH289509 5.374 5.158 13.648 0.0484 -0.1907 0.4041 +11629TIP3 H189510 5.330 5.236 13.615 -1.1379 -0.6350 0.8965 +11629TIP3 H289511 5.464 5.166 13.615 -0.3992 0.7004 -0.6801 +11630TIP3 OH289512 0.084 3.901 10.805 -0.1778 0.1016 -0.2860 +11630TIP3 H189513 0.169 3.898 10.849 -0.2295 -0.1061 -0.2000 +11630TIP3 H289514 0.024 3.937 10.870 0.3515 2.8148 -1.1754 +11631TIP3 OH289515 2.711 7.521 11.661 0.0266 0.3911 -0.6125 +11631TIP3 H189516 2.732 7.586 11.727 -0.8174 1.6793 -1.5696 +11631TIP3 H289517 2.788 7.519 11.604 0.0979 0.4684 -0.5188 +11632TIP3 OH289518 2.521 3.423 11.129 -0.6747 0.0184 -0.8196 +11632TIP3 H189519 2.598 3.397 11.179 -1.8935 -0.1020 1.0571 +11632TIP3 H289520 2.506 3.350 11.068 0.0058 -0.4817 -0.3968 +11633TIP3 OH289521 4.573 10.800 8.382 0.1253 -0.3970 0.4084 +11633TIP3 H189522 4.578 10.766 8.471 1.6419 -1.6446 -0.1161 +11633TIP3 H289523 4.631 10.743 8.331 2.1648 2.4333 -0.7016 +11634TIP3 OH289524 0.706 8.416 8.323 -0.4025 -0.4844 0.5245 +11634TIP3 H189525 0.742 8.491 8.276 -0.5736 0.1423 1.3670 +11634TIP3 H289526 0.636 8.383 8.266 1.4183 -1.7058 -1.1287 +11635TIP3 OH289527 10.285 6.037 12.821 -0.2283 0.2139 -0.1187 +11635TIP3 H189528 10.236 6.099 12.874 -0.4808 0.3481 -0.5034 +11635TIP3 H289529 10.220 5.973 12.792 -0.4475 1.0766 -1.6472 +11636TIP3 OH289530 1.138 8.619 12.974 -0.1202 0.3686 0.0438 +11636TIP3 H189531 1.054 8.590 12.939 -0.1352 -0.2822 0.5923 +11636TIP3 H289532 1.124 8.622 13.069 0.2479 1.0170 0.0804 +11637TIP3 OH289533 4.416 8.859 14.497 0.5274 0.3208 0.4352 +11637TIP3 H189534 4.420 8.905 14.413 0.5104 0.1697 0.3529 +11637TIP3 H289535 4.445 8.770 14.478 1.5091 0.5574 0.7779 +11638TIP3 OH289536 11.454 6.765 10.189 -0.4932 0.4211 -0.1736 +11638TIP3 H189537 11.445 6.857 10.165 0.3995 0.5362 -0.0948 +11638TIP3 H289538 11.378 6.722 10.149 -1.1879 1.2665 0.2131 +11639TIP3 OH289539 5.978 10.158 14.309 -0.5622 0.2744 -0.0830 +11639TIP3 H189540 5.956 10.241 14.353 -2.3796 -1.2445 2.1485 +11639TIP3 H289541 5.910 10.147 14.243 -0.0861 0.7245 -0.6568 +11640TIP3 OH289542 3.135 8.441 7.514 0.1548 -0.1479 0.1380 +11640TIP3 H189543 3.083 8.424 7.593 0.2108 0.7900 0.3938 +11640TIP3 H289544 3.210 8.382 7.521 0.5110 0.3931 1.1422 +11641TIP3 OH289545 8.275 3.819 14.747 0.1271 -0.2741 0.0300 +11641TIP3 H189546 8.204 3.776 14.700 0.6480 -0.0379 -1.0105 +11641TIP3 H289547 8.308 3.752 14.807 -0.4958 -0.6145 0.0030 +11642TIP3 OH289548 8.697 11.121 7.986 0.6801 -0.0635 0.2648 +11642TIP3 H189549 8.721 11.116 8.078 2.7142 -1.0190 -0.2590 +11642TIP3 H289550 8.733 11.204 7.956 1.3932 -0.4518 0.0078 +11643TIP3 OH289551 4.868 1.004 13.325 -0.5772 -0.4765 -0.2789 +11643TIP3 H189552 4.800 0.967 13.383 -1.2774 0.0817 -0.7317 +11643TIP3 H289553 4.885 0.935 13.261 0.3503 -1.1801 0.6897 +11644TIP3 OH289554 8.314 11.459 10.156 -0.1099 -0.5337 -0.1922 +11644TIP3 H189555 8.286 11.405 10.081 -0.9099 -1.5308 0.7903 +11644TIP3 H289556 8.385 11.513 10.121 -1.0871 -0.2898 -1.9216 +11645TIP3 OH289557 10.868 10.175 13.939 -0.4006 0.1902 0.1813 +11645TIP3 H189558 10.832 10.130 14.016 -0.3030 1.0716 0.7647 +11645TIP3 H289559 10.833 10.264 13.946 0.1218 0.4522 -0.4593 +11646TIP3 OH289560 10.415 3.600 13.850 0.3843 -0.5297 -0.4742 +11646TIP3 H189561 10.457 3.515 13.840 0.4618 -0.5987 0.3405 +11646TIP3 H289562 10.425 3.621 13.943 -0.7936 -0.2417 -0.3945 +11647TIP3 OH289563 1.956 8.889 8.407 -0.2227 0.1216 -0.1254 +11647TIP3 H189564 1.887 8.956 8.408 -1.0632 -0.6659 -1.7117 +11647TIP3 H289565 1.983 8.881 8.499 -2.1018 0.5883 0.5139 +11648TIP3 OH289566 11.229 6.935 7.677 -0.2968 -0.5163 0.3965 +11648TIP3 H189567 11.252 7.016 7.723 1.2149 -0.9171 0.3946 +11648TIP3 H289568 11.246 6.955 7.585 -0.2671 -0.7344 0.3555 +11649TIP3 OH289569 2.953 8.221 11.122 0.1625 0.2526 0.0369 +11649TIP3 H189570 2.888 8.289 11.103 0.8767 0.6407 -1.1403 +11649TIP3 H289571 2.988 8.197 11.036 2.8737 1.3948 0.7152 +11650TIP3 OH289572 8.887 0.734 13.671 -0.0940 0.4790 -0.1138 +11650TIP3 H189573 8.903 0.669 13.739 -0.4032 0.7292 0.1996 +11650TIP3 H289574 8.888 0.684 13.589 1.8556 0.4140 -0.0865 +11651TIP3 OH289575 6.433 0.220 7.385 0.1620 0.0168 -0.2181 +11651TIP3 H189576 6.413 0.142 7.334 -0.0983 -1.1490 1.5710 +11651TIP3 H289577 6.518 0.248 7.353 -0.6070 0.1917 -2.2479 +11652TIP3 OH289578 1.804 8.542 14.922 0.0613 -0.7903 -0.1094 +11652TIP3 H189579 1.742 8.509 14.858 -0.4141 -2.8437 1.3169 +11652TIP3 H289580 1.878 8.480 14.918 0.3492 -0.5164 0.7932 +11653TIP3 OH289581 2.244 6.456 13.516 0.0721 0.2590 0.4990 +11653TIP3 H189582 2.172 6.471 13.578 -0.3751 0.4631 -0.0544 +11653TIP3 H289583 2.200 6.429 13.435 0.7100 -1.1195 0.5892 +11654TIP3 OH289584 10.842 1.575 11.517 0.1411 0.6699 -0.5700 +11654TIP3 H189585 10.882 1.554 11.432 1.1832 2.4628 -0.5824 +11654TIP3 H289586 10.917 1.591 11.575 -0.5724 0.3648 0.4551 +11655TIP3 OH289587 5.839 0.775 13.177 0.0888 0.3674 -0.4166 +11655TIP3 H189588 5.909 0.712 13.194 -0.7066 -0.1979 0.9407 +11655TIP3 H289589 5.846 0.793 13.083 1.8012 0.0435 -0.3981 +11656TIP3 OH289590 8.016 4.362 12.998 0.5758 -0.0518 0.8576 +11656TIP3 H189591 7.990 4.454 13.002 1.2791 0.1132 2.3091 +11656TIP3 H289592 8.104 4.364 12.961 0.1328 -0.2573 -0.2302 +11657TIP3 OH289593 3.237 3.252 8.048 0.0843 0.0671 0.1626 +11657TIP3 H189594 3.292 3.231 7.972 2.7959 1.6107 1.5159 +11657TIP3 H289595 3.250 3.179 8.108 1.0064 0.5724 0.6078 +11658TIP3 OH289596 1.193 5.595 8.863 0.5661 -0.2641 -0.4905 +11658TIP3 H189597 1.237 5.656 8.923 -1.3828 1.2774 -0.5245 +11658TIP3 H289598 1.157 5.651 8.794 1.2856 -1.8196 -2.2360 +11659TIP3 OH289599 6.045 8.638 13.696 0.1498 0.1255 -0.0108 +11659TIP3 H189600 6.139 8.655 13.701 0.3465 -1.0251 0.5707 +11659TIP3 H289601 6.014 8.693 13.624 0.6898 2.9160 1.7380 +11660TIP3 OH289602 10.606 2.700 11.095 0.2517 -0.4065 0.1736 +11660TIP3 H189603 10.567 2.722 11.179 1.7588 -0.9864 1.0666 +11660TIP3 H289604 10.557 2.752 11.031 -3.0146 -2.1973 0.9550 +11661TIP3 OH289605 8.409 11.298 15.328 -0.1727 0.2611 -0.0136 +11661TIP3 H189606 8.472 11.338 15.388 -1.4644 0.2953 1.3832 +11661TIP3 H289607 8.374 11.223 15.376 -0.9173 0.0237 -0.9028 +11662TIP3 OH289608 5.098 2.871 9.303 -0.0666 -0.5755 0.4185 +11662TIP3 H189609 5.061 2.834 9.223 1.3700 0.3571 -0.7419 +11662TIP3 H289610 5.023 2.906 9.351 -0.8409 0.1161 -1.2268 +11663TIP3 OH289611 3.123 1.455 11.353 0.1843 0.4227 0.0522 +11663TIP3 H189612 3.059 1.384 11.345 -2.3410 2.3080 1.7053 +11663TIP3 H289613 3.138 1.485 11.264 1.2247 -2.0155 -0.6693 +11664TIP3 OH289614 3.434 1.941 13.808 0.0131 -0.3902 -0.3482 +11664TIP3 H189615 3.429 1.991 13.727 -0.3280 -0.4080 -0.3385 +11664TIP3 H289616 3.381 1.991 13.870 -0.9666 -1.1604 -0.5475 +11665TIP3 OH289617 5.910 3.756 22.468 -0.5366 -0.5002 0.2832 +11665TIP3 H189618 5.943 3.759 22.378 -3.0283 -2.2891 -0.7998 +11665TIP3 H289619 5.931 3.842 22.504 -1.5083 1.1572 -2.7864 +11666TIP3 OH289620 3.626 10.063 12.202 -0.1630 0.0552 0.1005 +11666TIP3 H189621 3.598 10.122 12.132 0.0179 1.1351 0.9150 +11666TIP3 H289622 3.583 9.980 12.182 -0.8858 0.6150 -0.7555 +11667TIP3 OH289623 5.487 1.007 8.144 0.1280 0.0474 -0.0712 +11667TIP3 H189624 5.486 1.038 8.235 0.3923 0.6169 -0.2603 +11667TIP3 H289625 5.413 0.947 8.139 1.2952 -1.5979 1.0746 +11668TIP3 OH289626 3.477 5.189 8.905 0.0910 0.4963 0.3623 +11668TIP3 H189627 3.560 5.182 8.952 -0.6491 3.3015 2.4106 +11668TIP3 H289628 3.501 5.221 8.819 1.2128 -0.1276 0.4248 +11669TIP3 OH289629 5.776 0.454 8.041 -0.3948 0.0956 -0.2257 +11669TIP3 H189630 5.820 0.380 7.998 -1.2577 0.9718 -2.7759 +11669TIP3 H289631 5.825 0.466 8.122 1.0349 -1.9872 -0.6943 +11670TIP3 OH289632 6.014 2.611 14.689 -0.2786 0.3224 -0.0924 +11670TIP3 H189633 5.926 2.602 14.726 -0.0975 2.4666 0.9912 +11670TIP3 H289634 5.999 2.616 14.595 -1.1387 -0.8570 -0.0538 +11671TIP3 OH289635 10.971 5.654 1.712 -0.3742 0.1355 0.3320 +11671TIP3 H189636 11.009 5.691 1.792 0.8736 0.2828 -0.2996 +11671TIP3 H289637 11.030 5.683 1.642 -2.8924 2.2804 -1.0456 +11672TIP3 OH289638 5.546 2.637 12.560 0.0483 -0.1836 0.4222 +11672TIP3 H189639 5.607 2.612 12.629 -1.8044 -1.3369 1.7189 +11672TIP3 H289640 5.487 2.700 12.601 -0.8426 -0.5780 -0.2212 +11673TIP3 OH289641 6.854 2.025 8.849 -0.2003 -0.7227 -0.3477 +11673TIP3 H189642 6.895 2.049 8.766 0.1294 -1.4921 -0.4122 +11673TIP3 H289643 6.870 1.931 8.858 -1.2076 -0.8748 0.0464 +11674TIP3 OH289644 3.456 3.335 9.774 -0.0904 -0.4197 -0.0774 +11674TIP3 H189645 3.484 3.411 9.824 -0.3846 -1.2019 1.3192 +11674TIP3 H289646 3.489 3.260 9.824 0.2319 -1.2251 -1.4456 +11675TIP3 OH289647 9.873 8.250 10.109 -0.7204 -0.0597 -0.7244 +11675TIP3 H189648 9.810 8.293 10.052 -1.5236 -0.3006 -0.0398 +11675TIP3 H289649 9.878 8.160 10.077 -1.0664 -0.1580 -0.5064 +11676TIP3 OH289650 8.135 5.410 9.080 0.3446 -0.1186 0.1023 +11676TIP3 H189651 8.167 5.444 9.164 0.2067 -0.8203 0.4421 +11676TIP3 H289652 8.152 5.481 9.018 -2.4008 1.7400 1.2873 +11677TIP3 OH289653 6.652 9.787 8.052 -0.3526 -0.0413 0.4094 +11677TIP3 H189654 6.623 9.820 7.968 0.6804 -0.1736 -0.0181 +11677TIP3 H289655 6.729 9.840 8.073 0.1174 -0.8081 0.6814 +11678TIP3 OH289656 3.374 3.601 10.129 0.5746 0.8597 0.6715 +11678TIP3 H189657 3.437 3.574 10.062 1.6375 0.6884 1.6936 +11678TIP3 H289658 3.291 3.562 10.101 1.0283 0.6691 -0.4572 +11679TIP3 OH289659 9.180 4.540 13.696 0.1042 -0.0252 -0.2120 +11679TIP3 H189660 9.091 4.552 13.727 -1.2825 -1.3721 -3.2240 +11679TIP3 H289661 9.178 4.570 13.605 2.3946 -1.1722 -0.7299 +11680TIP3 OH289662 1.502 0.565 12.158 -0.3504 0.1337 0.7352 +11680TIP3 H189663 1.584 0.554 12.110 0.3214 0.9124 1.6867 +11680TIP3 H289664 1.452 0.485 12.138 0.4006 -0.0992 -0.2833 +11681TIP3 OH289665 9.620 10.490 21.980 0.2152 0.8945 -0.3024 +11681TIP3 H189666 9.629 10.529 21.893 -0.7094 -0.5057 -1.0701 +11681TIP3 H289667 9.559 10.417 21.967 -0.0219 0.7173 1.5506 +11682TIP3 OH289668 2.500 4.224 11.817 0.0994 0.1277 -0.2105 +11682TIP3 H189669 2.423 4.168 11.827 -0.6579 0.7160 -2.1977 +11682TIP3 H289670 2.574 4.164 11.807 -0.7237 -0.6208 -2.5218 +11683TIP3 OH289671 11.273 2.684 7.149 -0.5314 0.1372 0.5860 +11683TIP3 H189672 11.333 2.652 7.082 0.1991 0.6338 0.9874 +11683TIP3 H289673 11.296 2.635 7.228 1.6766 2.5897 1.6427 +11684TIP3 OH289674 1.986 11.096 8.339 -0.0561 -0.2449 0.2543 +11684TIP3 H189675 1.915 11.136 8.388 -1.2052 0.5494 -1.9008 +11684TIP3 H289676 2.064 11.112 8.392 -1.1123 1.1381 1.4877 +11685TIP3 OH289677 2.929 3.405 8.490 -0.4569 -0.0577 0.5749 +11685TIP3 H189678 2.987 3.360 8.429 -1.1053 -1.2951 0.8388 +11685TIP3 H289679 2.960 3.496 8.491 -0.5529 0.0428 -1.7159 +11686TIP3 OH289680 8.645 1.105 7.445 -0.8392 0.7080 -0.0217 +11686TIP3 H189681 8.591 1.032 7.412 -0.1139 0.2870 -0.3138 +11686TIP3 H289682 8.722 1.105 7.388 1.2094 -0.9916 2.4885 +11687TIP3 OH289683 5.177 4.937 7.564 0.0432 -0.1624 0.2889 +11687TIP3 H189684 5.115 4.916 7.495 -1.5421 0.3676 1.4994 +11687TIP3 H289685 5.195 4.853 7.606 -0.9068 -0.1472 0.7574 +11688TIP3 OH289686 10.132 3.720 8.720 -0.2178 0.4402 0.2832 +11688TIP3 H189687 10.068 3.666 8.674 -0.2108 -0.2293 1.0430 +11688TIP3 H289688 10.125 3.694 8.811 1.9632 -0.5453 0.2363 +11689TIP3 OH289689 8.431 5.283 12.903 0.1329 0.0835 -0.4894 +11689TIP3 H189690 8.434 5.365 12.854 -0.6781 -0.1979 -1.0316 +11689TIP3 H289691 8.362 5.297 12.968 0.1145 -0.1002 -0.4686 +11690TIP3 OH289692 0.043 11.086 12.190 -0.1446 0.3229 -0.2462 +11690TIP3 H189693 0.050 11.160 12.250 -0.3844 2.1004 -2.2887 +11690TIP3 H289694 0.127 11.084 12.145 -1.0914 1.1921 -2.1678 +11691TIP3 OH289695 9.369 2.986 9.928 -0.5953 -0.1770 -0.0729 +11691TIP3 H189696 9.294 3.033 9.965 -0.1552 0.3246 0.1891 +11691TIP3 H289697 9.367 2.901 9.972 0.0776 0.5012 1.3547 +11692TIP3 OH289698 9.524 10.311 7.657 -0.5710 -0.0333 -0.3171 +11692TIP3 H189699 9.506 10.219 7.638 1.4922 -0.6394 0.4023 +11692TIP3 H289700 9.442 10.345 7.694 -0.2715 -2.6598 3.2199 +11693TIP3 OH289701 7.694 6.055 10.473 -0.4542 -0.2703 0.0401 +11693TIP3 H189702 7.748 6.134 10.472 -2.4859 1.2280 0.0595 +11693TIP3 H289703 7.756 5.983 10.483 1.3879 1.4601 2.7516 +11694TIP3 OH289704 1.990 4.017 8.073 -0.5697 0.4889 -0.3303 +11694TIP3 H189705 2.001 3.922 8.065 -1.7658 -0.0125 2.6138 +11694TIP3 H289706 2.006 4.050 7.985 -1.4588 -2.5777 -1.7928 +11695TIP3 OH289707 4.483 10.728 11.880 -0.5008 0.0510 -0.5980 +11695TIP3 H189708 4.419 10.756 11.946 0.5230 1.3929 -0.1404 +11695TIP3 H289709 4.568 10.736 11.924 0.2783 1.6678 -2.2497 +11696TIP3 OH289710 10.568 2.849 14.217 0.3380 -0.3654 -0.3515 +11696TIP3 H189711 10.550 2.840 14.311 1.6288 -2.1469 -0.2143 +11696TIP3 H289712 10.644 2.907 14.213 0.4303 -0.4798 -0.2721 +11697TIP3 OH289713 7.951 3.219 10.709 -0.2078 -0.5153 0.7637 +11697TIP3 H189714 7.942 3.140 10.655 0.1676 -0.4731 0.6339 +11697TIP3 H289715 8.043 3.217 10.737 -0.2900 -0.3063 1.0433 +11698TIP3 OH289716 3.313 1.839 12.967 0.2996 -0.1486 0.4869 +11698TIP3 H189717 3.355 1.787 12.898 0.6629 -1.3413 1.5695 +11698TIP3 H289718 3.294 1.923 12.925 0.1791 -0.9604 -1.1669 +11699TIP3 OH289719 3.731 3.848 9.707 0.2618 -0.4519 0.0663 +11699TIP3 H189720 3.723 3.943 9.700 -0.8146 -0.4333 1.1691 +11699TIP3 H289721 3.647 3.814 9.677 0.7792 -1.0851 -0.6899 +11700TIP3 OH289722 3.631 8.349 10.932 -0.4235 0.1030 0.2777 +11700TIP3 H189723 3.587 8.268 10.958 -0.8051 0.1851 -0.1005 +11700TIP3 H289724 3.571 8.390 10.870 1.6959 -1.5301 -3.1285 +11701TIP3 OH289725 3.435 1.763 10.618 -0.3818 -0.1349 0.3392 +11701TIP3 H189726 3.373 1.798 10.553 -0.3457 1.2333 1.0019 +11701TIP3 H289727 3.521 1.790 10.585 -0.3612 0.5285 0.9092 +11702TIP3 OH289728 7.386 3.030 13.462 0.1457 -0.9205 0.0445 +11702TIP3 H189729 7.419 2.952 13.506 -0.5389 -1.1881 0.0871 +11702TIP3 H289730 7.389 3.009 13.369 -1.2074 -1.4678 0.1151 +11703TIP3 OH289731 7.917 3.015 12.125 0.4794 0.1659 0.1098 +11703TIP3 H189732 7.952 3.046 12.041 0.5101 0.0802 0.0903 +11703TIP3 H289733 7.991 2.972 12.167 0.7559 1.1767 0.6646 +11704TIP3 OH289734 8.834 7.205 12.101 0.4220 -0.8818 -0.0192 +11704TIP3 H189735 8.844 7.129 12.158 0.8184 -0.9501 -0.1801 +11704TIP3 H289736 8.780 7.174 12.028 -1.7963 -0.2976 1.2538 +11705TIP3 OH289737 5.216 10.862 12.337 -0.1084 0.4500 -0.2898 +11705TIP3 H189738 5.177 10.934 12.386 -0.0284 1.1566 -1.2466 +11705TIP3 H289739 5.309 10.882 12.333 -0.1966 0.7021 -1.2260 +11706TIP3 OH289740 7.413 10.445 12.688 -0.3988 0.0298 0.1369 +11706TIP3 H189741 7.428 10.505 12.615 2.2828 -1.3157 -0.5417 +11706TIP3 H289742 7.470 10.477 12.758 -1.1167 -0.1046 0.8030 +11707TIP3 OH289743 0.637 4.670 11.011 0.3507 0.0955 0.3540 +11707TIP3 H189744 0.554 4.712 10.990 -0.7582 -2.3554 -0.5404 +11707TIP3 H289745 0.626 4.637 11.100 1.3470 1.8816 1.1894 +11708TIP3 OH289746 6.167 5.374 15.034 0.1090 0.6028 0.1612 +11708TIP3 H189747 6.105 5.423 15.088 -1.6573 -2.2009 0.9409 +11708TIP3 H289748 6.133 5.384 14.945 -0.0516 1.0268 0.2660 +11709TIP3 OH289749 5.544 0.781 8.340 0.1722 0.9633 0.1828 +11709TIP3 H189750 5.587 0.838 8.403 -1.3835 1.7245 0.5923 +11709TIP3 H289751 5.608 0.771 8.269 0.9472 2.1887 0.6819 +11710TIP3 OH289752 9.121 5.607 11.706 -0.5604 0.3172 -0.7279 +11710TIP3 H189753 9.186 5.581 11.772 -1.4209 0.7143 0.2907 +11710TIP3 H289754 9.159 5.685 11.665 -0.9982 1.3988 0.8447 +11711TIP3 OH289755 9.061 5.415 14.128 -0.1500 0.0418 -0.0992 +11711TIP3 H189756 9.148 5.448 14.152 -0.6811 0.1660 1.7873 +11711TIP3 H289757 9.019 5.489 14.084 0.8253 -0.1573 -1.4152 +11712TIP3 OH289758 2.118 2.012 9.268 0.0310 0.4806 0.1682 +11712TIP3 H189759 2.029 2.046 9.280 0.2806 0.9984 0.5853 +11712TIP3 H289760 2.108 1.942 9.204 -1.0853 -1.1337 1.9585 +11713TIP3 OH289761 9.407 4.939 14.661 -0.3116 0.7033 -0.3695 +11713TIP3 H189762 9.356 5.011 14.624 1.2977 2.0236 -0.1346 +11713TIP3 H289763 9.396 4.948 14.755 -1.4779 -0.4435 -0.3682 +11714TIP3 OH289764 10.719 2.848 9.696 -0.0594 -0.2449 -0.0396 +11714TIP3 H189765 10.739 2.818 9.607 -1.7190 -2.0330 0.1100 +11714TIP3 H289766 10.688 2.769 9.741 -0.4456 0.8738 1.7510 +11715TIP3 OH289767 5.890 2.251 8.633 -0.2145 -0.3107 -0.7051 +11715TIP3 H189768 5.863 2.297 8.713 0.8903 0.4562 -0.7568 +11715TIP3 H289769 5.985 2.258 8.633 -0.2536 2.2385 -3.5427 +11716TIP3 OH289770 8.362 1.451 7.864 -0.0599 0.1472 0.4906 +11716TIP3 H189771 8.449 1.458 7.906 -0.4228 0.7522 1.1599 +11716TIP3 H289772 8.363 1.364 7.825 0.4093 -0.3551 1.5495 +11717TIP3 OH289773 1.962 1.071 8.568 0.4246 -0.5894 0.2289 +11717TIP3 H189774 1.881 1.046 8.614 -0.1451 2.5507 1.1770 +11717TIP3 H289775 2.029 1.072 8.636 1.1114 -2.3083 -0.3817 +11718TIP3 OH289776 11.299 4.139 12.860 0.6364 0.4885 -0.0671 +11718TIP3 H189777 11.349 4.111 12.783 2.2200 1.5084 0.5500 +11718TIP3 H289778 11.325 4.078 12.929 -2.0464 -1.5190 -0.6180 +11719TIP3 OH289779 4.313 5.870 8.762 -0.2858 0.6269 0.1179 +11719TIP3 H189780 4.258 5.935 8.719 -1.5885 0.3397 1.2797 +11719TIP3 H289781 4.399 5.911 8.767 -0.5256 1.3377 -1.1852 +11720TIP3 OH289782 2.629 5.020 12.093 -0.2256 -1.0388 -0.1071 +11720TIP3 H189783 2.719 5.014 12.061 0.3936 -1.4208 1.5947 +11720TIP3 H289784 2.621 4.948 12.156 -1.2877 -0.1723 0.7849 +11721TIP3 OH289785 10.003 2.672 8.013 -0.0316 -0.6224 0.1774 +11721TIP3 H189786 10.048 2.756 8.026 -0.4276 -0.4528 0.4535 +11721TIP3 H289787 10.012 2.654 7.920 0.6301 -0.6021 0.2260 +11722TIP3 OH289788 7.885 10.700 14.845 0.3594 0.3230 0.3393 +11722TIP3 H189789 7.927 10.713 14.930 0.7259 -1.7420 0.5416 +11722TIP3 H289790 7.802 10.657 14.865 -0.3275 1.3292 -0.2674 +11723TIP3 OH289791 8.839 10.498 10.240 -0.0096 -0.0883 0.7322 +11723TIP3 H189792 8.775 10.510 10.310 -1.1549 1.4597 -0.5105 +11723TIP3 H289793 8.797 10.436 10.180 0.0981 0.1346 0.4243 +11724TIP3 OH289794 4.912 4.646 10.267 -0.0955 0.0088 -0.1003 +11724TIP3 H189795 4.896 4.601 10.184 2.0814 0.7887 -1.0147 +11724TIP3 H289796 4.889 4.737 10.251 -1.0955 -0.0891 0.6532 +11725TIP3 OH289797 4.287 7.737 14.492 -0.5079 -0.1007 0.1566 +11725TIP3 H189798 4.245 7.729 14.406 1.7814 1.5112 -1.2352 +11725TIP3 H289799 4.366 7.685 14.484 0.4224 1.1714 0.7570 +11726TIP3 OH289800 0.356 7.964 13.147 0.5986 -0.1518 -0.5071 +11726TIP3 H189801 0.283 7.909 13.176 -0.0946 1.6378 1.2955 +11726TIP3 H289802 0.426 7.901 13.128 -1.4705 -1.9737 -2.8185 +11727TIP3 OH289803 9.694 9.517 9.656 0.5076 -0.2792 -0.8511 +11727TIP3 H189804 9.709 9.517 9.750 -0.9604 1.1670 -0.5650 +11727TIP3 H289805 9.748 9.446 9.622 1.1050 -0.7788 1.0647 +11728TIP3 OH289806 5.110 3.700 11.886 -0.5679 0.1781 0.2503 +11728TIP3 H189807 5.118 3.793 11.907 0.4820 0.6357 -1.9002 +11728TIP3 H289808 5.081 3.699 11.795 -1.4862 -1.6352 0.5159 +11729TIP3 OH289809 7.153 9.198 11.638 -0.1037 -0.9021 -0.4705 +11729TIP3 H189810 7.169 9.206 11.544 0.1353 0.2007 -0.3486 +11729TIP3 H289811 7.067 9.156 11.644 -1.4774 1.5583 -1.2488 +11730TIP3 OH289812 5.142 3.912 13.789 -0.1993 0.1397 -0.5817 +11730TIP3 H189813 5.227 3.894 13.749 -0.6132 1.1325 -1.9522 +11730TIP3 H289814 5.122 4.002 13.765 -1.9878 -0.3140 -0.9110 +11731TIP3 OH289815 1.697 0.123 9.185 -0.2198 0.1371 -0.3683 +11731TIP3 H189816 1.772 0.086 9.138 -0.7008 -0.0408 -1.0218 +11731TIP3 H289817 1.662 0.189 9.124 -0.6748 0.1178 -0.1251 +11732TIP3 OH289818 6.285 1.881 13.178 0.5809 -0.1234 -0.3013 +11732TIP3 H189819 6.370 1.890 13.221 -0.2546 0.7795 1.2416 +11732TIP3 H289820 6.236 1.959 13.204 -0.9694 -0.9542 -0.5870 +11733TIP3 OH289821 1.467 11.325 10.683 0.1968 0.0805 0.0095 +11733TIP3 H189822 1.526 11.400 10.694 2.6019 -1.7801 0.5359 +11733TIP3 H289823 1.521 11.249 10.702 -1.2875 -2.0723 -3.3663 +11734TIP3 OH289824 0.954 6.366 11.980 0.2160 0.1517 0.2594 +11734TIP3 H189825 0.894 6.380 12.053 0.2825 -0.7395 0.4897 +11734TIP3 H289826 0.907 6.307 11.921 0.4528 0.2825 -0.0676 +11735TIP3 OH289827 8.435 6.300 13.681 -0.3565 -0.1353 -0.3910 +11735TIP3 H189828 8.391 6.225 13.640 -0.3751 -0.8193 0.8175 +11735TIP3 H289829 8.398 6.377 13.637 -0.9436 -0.8010 -1.0908 +11736TIP3 OH289830 2.187 9.014 11.098 0.0646 0.1012 0.4322 +11736TIP3 H189831 2.119 8.995 11.034 -0.1583 -0.7484 0.9031 +11736TIP3 H289832 2.140 9.047 11.175 -0.0593 -2.1232 1.4155 +11737TIP3 OH289833 10.594 2.296 11.369 -0.4264 0.3059 -0.0996 +11737TIP3 H189834 10.570 2.265 11.456 -1.3176 1.3549 0.0620 +11737TIP3 H289835 10.646 2.375 11.385 0.5967 -0.2734 -0.5071 +11738TIP3 OH289836 5.862 8.390 15.311 -0.2215 -0.4636 0.0428 +11738TIP3 H189837 5.903 8.371 15.395 0.4137 -0.3871 -0.2444 +11738TIP3 H289838 5.908 8.334 15.248 1.5007 1.7110 -0.7756 +11739TIP3 OH289839 4.463 4.744 10.487 -0.0981 0.0867 -0.4996 +11739TIP3 H189840 4.385 4.692 10.507 0.3265 -0.8198 -1.1734 +11739TIP3 H289841 4.430 4.816 10.433 -0.8166 1.0168 1.1137 +11740TIP3 OH289842 7.877 10.360 9.100 0.4518 0.4275 -0.9254 +11740TIP3 H189843 7.956 10.307 9.108 -1.3711 -2.3673 0.2151 +11740TIP3 H289844 7.823 10.313 9.036 -1.2925 0.8373 0.1750 +11741TIP3 OH289845 1.279 3.960 12.084 -0.3004 -0.1452 -0.0002 +11741TIP3 H189846 1.365 4.001 12.076 -1.3179 2.0803 -0.2856 +11741TIP3 H289847 1.290 3.895 12.153 0.8826 2.2190 2.1980 +11742TIP3 OH289848 5.625 0.584 8.849 -0.0486 0.2910 0.3579 +11742TIP3 H189849 5.648 0.530 8.773 0.4780 1.1336 -0.0878 +11742TIP3 H289850 5.631 0.674 8.818 -2.6318 0.6352 0.5810 +11743TIP3 OH289851 3.699 10.486 14.446 -0.1592 0.1974 -0.2507 +11743TIP3 H189852 3.701 10.570 14.401 1.1183 0.5076 0.3347 +11743TIP3 H289853 3.782 10.483 14.494 0.5275 -2.0853 -1.4893 +11744TIP3 OH289854 0.691 6.605 9.886 0.3818 -0.0919 -0.2014 +11744TIP3 H189855 0.780 6.598 9.850 0.1042 2.8005 -1.7707 +11744TIP3 H289856 0.645 6.529 9.850 1.9037 -1.0139 -0.3002 +11745TIP3 OH289857 9.419 6.373 10.946 0.0791 -0.1191 -0.1348 +11745TIP3 H189858 9.459 6.288 10.932 -0.3841 -0.5219 0.9331 +11745TIP3 H289859 9.445 6.398 11.035 -1.6971 -0.2226 0.4436 +11746TIP3 OH289860 3.792 8.242 12.101 -0.2805 0.1498 -0.9320 +11746TIP3 H189861 3.728 8.267 12.034 0.3848 0.8431 -1.3255 +11746TIP3 H289862 3.810 8.150 12.084 -0.1133 0.3195 -1.7342 +11747TIP3 OH289863 10.025 9.235 8.830 0.2365 0.0213 0.1602 +11747TIP3 H189864 10.096 9.288 8.868 -0.3445 0.7996 0.1768 +11747TIP3 H289865 10.059 9.145 8.833 1.2362 0.3795 0.1339 +11748TIP3 OH289866 2.037 4.622 8.329 -0.7130 -0.6244 -0.5859 +11748TIP3 H189867 2.075 4.618 8.241 1.9017 -2.4153 0.4875 +11748TIP3 H289868 2.022 4.530 8.353 -0.9098 -0.2078 1.0244 +11749TIP3 OH289869 5.802 8.885 8.751 0.2474 0.1005 0.6165 +11749TIP3 H189870 5.726 8.858 8.700 -0.1209 1.9023 0.1408 +11749TIP3 H289871 5.877 8.851 8.701 -0.1748 0.0912 -0.0240 +11750TIP3 OH289872 9.307 1.754 14.436 -0.3917 -0.2465 -0.2807 +11750TIP3 H189873 9.229 1.807 14.453 -0.9116 -1.0438 -0.1741 +11750TIP3 H289874 9.348 1.743 14.522 0.8901 1.7363 -0.5584 +11751TIP3 OH289875 6.115 3.956 12.921 0.4723 -0.0467 -0.1378 +11751TIP3 H189876 6.052 3.936 12.991 1.1861 0.3895 0.6397 +11751TIP3 H289877 6.062 3.956 12.841 -0.1001 -2.0454 0.1779 +11752TIP3 OH289878 8.540 4.297 9.723 -0.6299 0.0172 0.7187 +11752TIP3 H189879 8.590 4.217 9.705 0.7578 0.9477 0.2478 +11752TIP3 H289880 8.472 4.297 9.656 0.3437 0.0094 -0.3090 +11753TIP3 OH289881 2.433 8.329 13.127 0.5647 0.0874 0.3157 +11753TIP3 H189882 2.476 8.382 13.193 2.6794 -1.9098 0.6691 +11753TIP3 H289883 2.398 8.254 13.175 0.7347 -0.5892 -0.5803 +11754TIP3 OH289884 6.056 4.926 12.658 0.2379 -0.0526 0.3037 +11754TIP3 H189885 6.059 5.000 12.597 -0.3636 0.6136 1.0526 +11754TIP3 H289886 6.118 4.949 12.727 -0.1233 -0.1351 0.6609 +11755TIP3 OH289887 7.693 1.404 9.197 -0.1248 0.5197 -0.2660 +11755TIP3 H189888 7.624 1.346 9.231 0.6711 0.0642 0.6027 +11755TIP3 H289889 7.656 1.492 9.203 -0.6882 0.2654 0.0386 +11756TIP3 OH289890 0.986 6.240 13.796 0.2538 0.0096 -0.0349 +11756TIP3 H189891 0.969 6.333 13.814 0.1233 -0.1943 1.0092 +11756TIP3 H289892 1.067 6.221 13.844 0.5549 -0.2954 -0.6604 +11757TIP3 OH289893 6.831 5.365 14.724 -0.1223 -0.3138 -0.1644 +11757TIP3 H189894 6.879 5.282 14.732 4.2236 1.6197 -2.6635 +11757TIP3 H289895 6.861 5.418 14.798 0.3559 0.3711 -0.8367 +11758TIP3 OH289896 3.892 7.839 9.608 -0.6696 0.3709 0.0814 +11758TIP3 H189897 3.841 7.865 9.685 -0.7474 0.5865 -0.0411 +11758TIP3 H289898 3.848 7.762 9.574 -0.8657 0.5066 0.0257 +11759TIP3 OH289899 11.175 7.090 11.499 0.6774 -0.2576 -0.2717 +11759TIP3 H189900 11.269 7.074 11.490 0.9347 1.0641 -0.0683 +11759TIP3 H289901 11.169 7.176 11.539 -0.6313 -0.3103 -0.3228 +11760TIP3 OH289902 8.004 2.520 8.911 -0.1262 -0.1755 0.2660 +11760TIP3 H189903 7.995 2.571 8.992 -0.4053 -0.0144 0.1372 +11760TIP3 H289904 7.937 2.556 8.853 -1.7574 -2.0516 0.8681 +11761TIP3 OH289905 2.786 0.895 12.119 -0.0654 0.0051 -0.0611 +11761TIP3 H189906 2.873 0.875 12.153 -0.6013 -0.1430 1.2942 +11761TIP3 H289907 2.799 0.973 12.065 0.5817 1.3677 1.9364 +11762TIP3 OH289908 4.496 6.301 13.534 0.0467 0.3696 0.3325 +11762TIP3 H189909 4.416 6.287 13.586 -2.0431 -0.9490 -2.9509 +11762TIP3 H289910 4.542 6.217 13.538 -1.0117 -0.3290 -1.2235 +11763TIP3 OH289911 6.250 11.111 7.543 -0.1583 0.5144 -0.2855 +11763TIP3 H189912 6.339 11.144 7.533 0.1242 -0.4484 -1.1272 +11763TIP3 H289913 6.248 11.031 7.490 -1.4372 0.3657 -0.0443 +11764TIP3 OH289914 8.173 1.945 13.607 0.1727 -0.3220 0.7641 +11764TIP3 H189915 8.193 1.943 13.700 1.0851 -0.0949 0.5823 +11764TIP3 H289916 8.258 1.945 13.564 -0.1815 -3.0413 -0.1560 +11765TIP3 OH289917 6.728 5.013 13.203 0.4139 0.6308 -0.0301 +11765TIP3 H189918 6.787 5.055 13.140 3.0972 1.5227 2.8017 +11765TIP3 H289919 6.723 5.075 13.276 -0.8897 -1.1839 1.5164 +11766TIP3 OH289920 7.652 3.337 12.872 0.4490 -0.3318 0.2508 +11766TIP3 H189921 7.612 3.273 12.814 0.7526 0.7642 -1.2414 +11766TIP3 H289922 7.745 3.316 12.872 0.9467 1.4149 -2.1511 +11767TIP3 OH289923 0.242 6.505 9.879 -0.4383 0.0045 -0.2506 +11767TIP3 H189924 0.278 6.591 9.858 1.3987 -0.5069 0.6022 +11767TIP3 H289925 0.211 6.470 9.795 0.0789 0.9260 -0.8398 +11768TIP3 OH289926 0.341 4.762 7.585 0.3948 0.3197 0.2327 +11768TIP3 H189927 0.416 4.821 7.585 -0.2534 1.1884 1.7011 +11768TIP3 H289928 0.275 4.805 7.640 -0.7015 -1.0209 0.0434 +11769TIP3 OH289929 2.160 9.597 12.458 -0.2427 -0.0297 0.5780 +11769TIP3 H189930 2.181 9.542 12.382 -0.6950 -0.1069 0.5018 +11769TIP3 H289931 2.097 9.545 12.508 -0.2628 0.1964 0.7893 +11770TIP3 OH289932 7.042 9.158 8.122 0.3864 0.2522 -0.0852 +11770TIP3 H189933 7.088 9.133 8.202 0.1111 -1.8160 -0.5377 +11770TIP3 H289934 7.089 9.114 8.052 -0.8416 0.0269 -0.8048 +11771TIP3 OH289935 9.582 7.875 7.664 0.7935 -0.1055 0.0724 +11771TIP3 H189936 9.604 7.927 7.587 -0.1844 1.4233 0.7955 +11771TIP3 H289937 9.534 7.800 7.629 0.4308 0.5218 -0.8107 +11772TIP3 OH289938 2.641 4.688 11.235 -0.3433 -0.7929 -0.1356 +11772TIP3 H189939 2.597 4.769 11.261 -0.1717 0.0287 -2.2239 +11772TIP3 H289940 2.622 4.679 11.141 1.3694 -2.0736 -0.4114 +11773TIP3 OH289941 7.690 2.637 9.046 0.3115 0.5429 -0.5667 +11773TIP3 H189942 7.727 2.670 9.128 -1.6212 -1.2918 1.2033 +11773TIP3 H289943 7.595 2.650 9.057 -0.3612 -3.2517 -0.6891 +11774TIP3 OH289944 7.547 6.869 10.840 0.3349 0.7236 -0.0198 +11774TIP3 H189945 7.642 6.874 10.847 0.3158 -0.2062 1.4782 +11774TIP3 H289946 7.518 6.960 10.835 1.2657 1.0408 0.1067 +11775TIP3 OH289947 9.490 5.414 7.683 -0.2315 0.2463 0.4185 +11775TIP3 H189948 9.407 5.366 7.686 0.1955 -0.4779 1.1891 +11775TIP3 H289949 9.557 5.348 7.701 0.2870 1.2758 2.7478 +11776TIP3 OH289950 10.285 8.441 10.010 0.1608 0.1387 -0.1671 +11776TIP3 H189951 10.316 8.488 9.934 1.0753 0.1531 0.1973 +11776TIP3 H289952 10.334 8.478 10.083 0.2084 -0.7175 0.2524 +11777TIP3 OH289953 4.393 3.586 13.476 0.1547 -0.0332 -0.0577 +11777TIP3 H189954 4.365 3.648 13.543 -1.6293 -1.7236 0.8733 +11777TIP3 H289955 4.416 3.507 13.525 -3.1464 -2.0412 -1.3790 +11778TIP3 OH289956 5.652 5.973 7.362 -0.1503 0.4950 0.0732 +11778TIP3 H189957 5.736 5.949 7.399 -0.2401 -0.5686 -0.3745 +11778TIP3 H289958 5.672 6.039 7.295 0.4811 -0.5728 -0.8333 +11779TIP3 OH289959 8.270 7.423 9.325 -0.0168 -0.3732 -0.4103 +11779TIP3 H189960 8.214 7.474 9.384 0.3222 -1.1576 0.6114 +11779TIP3 H289961 8.225 7.428 9.240 -1.0922 -0.1220 0.1481 +11780TIP3 OH289962 9.632 9.894 8.846 0.7510 0.4175 0.6775 +11780TIP3 H189963 9.550 9.867 8.804 2.2479 -2.3552 -0.7224 +11780TIP3 H289964 9.636 9.842 8.926 1.2094 0.4336 0.6647 +11781TIP3 OH289965 8.235 4.958 9.919 -0.1547 0.5790 -0.4025 +11781TIP3 H189966 8.258 5.028 9.858 1.2465 0.0491 -0.5083 +11781TIP3 H289967 8.156 4.918 9.881 0.6558 0.2970 -1.8472 +11782TIP3 OH289968 6.078 3.173 8.338 0.2433 -0.0212 -0.1077 +11782TIP3 H189969 6.155 3.120 8.316 -0.5112 -0.3384 -2.1795 +11782TIP3 H289970 6.093 3.200 8.429 1.6586 -2.0243 0.3245 +11783TIP3 OH289971 5.491 2.931 12.267 -0.5145 0.3048 -0.0365 +11783TIP3 H189972 5.440 3.010 12.249 0.7694 1.5447 1.3966 +11783TIP3 H289973 5.558 2.929 12.199 -1.5602 -0.5358 -1.0778 +11784TIP3 OH289974 7.525 0.408 8.064 0.0365 -0.0346 -0.2937 +11784TIP3 H189975 7.471 0.487 8.051 2.0656 1.4041 -0.4219 +11784TIP3 H289976 7.550 0.382 7.975 0.5142 0.0157 -0.1756 +11785TIP3 OH289977 2.779 10.271 12.160 -0.0450 -0.5709 -0.1395 +11785TIP3 H189978 2.796 10.284 12.253 0.2381 -0.1109 -0.2499 +11785TIP3 H289979 2.706 10.329 12.140 0.3405 -0.1454 -0.3456 +11786TIP3 OH289980 4.238 1.209 12.778 -0.2803 0.7432 -0.0687 +11786TIP3 H189981 4.238 1.218 12.683 -0.2484 -0.4999 -0.2001 +11786TIP3 H289982 4.297 1.278 12.808 -0.3806 1.2267 -0.9293 +11787TIP3 OH289983 3.957 7.379 14.984 0.0353 -0.5840 -0.1263 +11787TIP3 H189984 3.900 7.454 15.000 0.3281 -0.3910 0.0250 +11787TIP3 H289985 3.906 7.322 14.926 -1.1183 -1.4065 1.6221 +11788TIP3 OH289986 10.239 5.187 7.852 -0.3678 0.3354 0.0410 +11788TIP3 H189987 10.306 5.216 7.789 -0.7735 0.4596 -0.3405 +11788TIP3 H289988 10.233 5.259 7.914 -3.4717 2.5693 -2.5245 +11789TIP3 OH289989 5.323 2.522 13.819 0.6000 -0.0708 0.0119 +11789TIP3 H189990 5.326 2.436 13.862 -0.3636 -0.7420 -1.2201 +11789TIP3 H289991 5.313 2.584 13.892 -1.1277 -1.1875 0.7952 +11790TIP3 OH289992 9.061 7.796 13.957 0.6391 -0.2625 -0.3769 +11790TIP3 H189993 8.985 7.741 13.974 0.2999 0.2422 -0.2387 +11790TIP3 H289994 9.135 7.744 13.987 0.1383 0.2929 2.1176 +11791TIP3 OH289995 9.701 10.676 12.040 0.0605 -0.2040 0.9113 +11791TIP3 H189996 9.678 10.694 11.949 -0.1491 -2.2187 0.5210 +11791TIP3 H289997 9.624 10.701 12.091 0.3263 1.3039 0.6091 +11792TIP3 OH289998 8.630 10.522 11.403 -0.4189 0.4708 -0.0850 +11792TIP3 H189999 8.581 10.547 11.325 0.1965 0.8167 -0.3738 +11792TIP3 H290000 8.589 10.571 11.474 -1.4375 -0.3939 -0.0605 +11793TIP3 OH290001 3.412 5.934 12.683 0.6104 0.7418 0.3372 +11793TIP3 H190002 3.355 5.984 12.625 1.6445 -0.2890 -1.6923 +11793TIP3 H290003 3.476 5.997 12.716 -0.6856 1.5713 1.3359 +11794TIP3 OH290004 9.641 6.962 9.150 -0.3434 0.2371 -0.0811 +11794TIP3 H190005 9.727 6.995 9.179 -0.9992 -0.5023 3.0993 +11794TIP3 H290006 9.631 6.996 9.062 2.4963 1.7495 0.0576 +11795TIP3 OH290007 9.958 8.648 9.589 0.5389 0.0959 -0.1156 +11795TIP3 H190008 9.957 8.740 9.561 2.8171 0.9195 2.0886 +11795TIP3 H290009 9.984 8.652 9.681 -0.8574 -2.7108 0.4917 +11796TIP3 OH290010 2.368 0.610 10.331 -0.0697 0.1828 0.1414 +11796TIP3 H190011 2.402 0.591 10.418 -0.7443 -2.3148 -0.0607 +11796TIP3 H290012 2.413 0.548 10.273 -0.0748 1.3801 -1.2044 +11797TIP3 OH290013 10.960 4.253 11.198 -0.0204 0.3240 0.2534 +11797TIP3 H190014 10.999 4.307 11.129 -0.3489 1.7706 1.1492 +11797TIP3 H290015 11.017 4.176 11.203 0.9265 0.9475 -0.5408 +11798TIP3 OH290016 5.709 4.048 11.758 -0.3958 0.3292 -0.1494 +11798TIP3 H190017 5.705 4.063 11.852 1.8026 -0.5667 0.1417 +11798TIP3 H290018 5.800 4.068 11.734 -0.2487 -1.7120 -1.6204 +11799TIP3 OH290019 11.349 0.815 8.351 0.2072 -0.2767 -0.0622 +11799TIP3 H190020 11.320 0.738 8.301 0.4122 0.7040 -1.7665 +11799TIP3 H290021 11.367 0.781 8.439 -0.5339 -2.0005 -0.5335 +11800TIP3 OH290022 7.145 10.887 11.973 -0.4489 0.0030 -0.5728 +11800TIP3 H190023 7.158 10.937 11.892 -1.9766 -0.4280 -1.1292 +11800TIP3 H290024 7.142 10.796 11.943 1.1132 -0.3568 0.2730 +11801TIP3 OH290025 1.210 0.273 10.450 -0.8684 0.3431 -0.7234 +11801TIP3 H190026 1.245 0.217 10.520 -0.2227 -0.1733 -1.4337 +11801TIP3 H290027 1.242 0.361 10.471 -0.3511 0.1237 -0.5748 +11802TIP3 OH290028 8.563 5.075 11.998 0.1930 -0.4031 0.0857 +11802TIP3 H190029 8.555 5.154 12.051 1.1330 -0.0603 -0.2634 +11802TIP3 H290030 8.656 5.052 12.001 0.0574 -1.0750 -0.4129 +11803TIP3 OH290031 0.762 0.766 12.438 -0.2061 0.4667 0.0321 +11803TIP3 H190032 0.708 0.723 12.372 -0.0222 0.7546 -0.3091 +11803TIP3 H290033 0.702 0.825 12.483 -0.3862 0.0921 0.2881 +11804TIP3 OH290034 1.842 10.617 14.252 -0.3128 0.3171 -0.0626 +11804TIP3 H190035 1.831 10.712 14.248 0.6078 0.3910 -2.8881 +11804TIP3 H290036 1.764 10.586 14.298 -0.7482 2.4065 0.7056 +11805TIP3 OH290037 10.143 1.429 8.106 -0.1790 -0.1465 -0.1324 +11805TIP3 H190038 10.107 1.516 8.123 0.1312 0.4786 -2.3984 +11805TIP3 H290039 10.233 1.434 8.138 0.1411 0.7179 -1.0904 +11806TIP3 OH290040 7.735 9.534 14.250 0.0362 -0.0038 1.1651 +11806TIP3 H190041 7.656 9.560 14.297 0.2546 0.5894 1.2114 +11806TIP3 H290042 7.805 9.546 14.314 0.0689 -1.3646 1.4094 +11807TIP3 OH290043 9.755 4.008 10.151 -0.0064 0.4830 0.1156 +11807TIP3 H190044 9.680 4.028 10.207 -1.2841 0.6684 -1.5725 +11807TIP3 H290045 9.768 3.914 10.160 -1.0018 0.3023 -0.2180 +11808TIP3 OH290046 6.381 4.852 7.905 -0.2239 -0.0116 -0.5431 +11808TIP3 H190047 6.466 4.811 7.892 0.8214 1.5474 0.9465 +11808TIP3 H290048 6.359 4.891 7.821 0.6752 -0.2023 -0.8743 +11809TIP3 OH290049 4.537 3.310 9.540 -0.2472 -0.1266 -0.4032 +11809TIP3 H190050 4.569 3.400 9.540 -0.0410 -0.1852 0.8308 +11809TIP3 H290051 4.451 3.315 9.583 0.7511 -0.8172 1.8088 +11810TIP3 OH290052 3.034 0.004 12.270 -0.3534 0.0019 -0.4140 +11810TIP3 H190053 3.113 0.052 12.293 -0.4314 -0.4934 0.9376 +11810TIP3 H290054 2.975 0.070 12.235 0.6092 0.3941 -1.3609 +11811TIP3 OH290055 10.742 11.235 9.440 -0.0012 -0.0316 -0.1651 +11811TIP3 H190056 10.804 11.244 9.368 -1.0382 0.7326 -0.9876 +11811TIP3 H290057 10.700 11.321 9.446 -0.4613 -0.3120 0.8599 +11812TIP3 OH290058 4.195 0.147 8.793 -0.1113 0.2194 -0.2584 +11812TIP3 H190059 4.109 0.166 8.757 -0.5615 1.2065 1.2363 +11812TIP3 H290060 4.255 0.205 8.746 -0.4980 0.6384 -0.2362 +11813TIP3 OH290061 11.514 1.280 12.509 -0.5966 0.2020 0.2209 +11813TIP3 H190062 11.555 1.204 12.469 -1.1126 -0.1993 0.4497 +11813TIP3 H290063 11.512 1.260 12.602 -0.2302 0.7391 0.3490 +11814TIP3 OH290064 1.339 7.587 9.507 0.2823 0.2624 0.3522 +11814TIP3 H190065 1.356 7.591 9.413 -1.5750 0.5586 0.0083 +11814TIP3 H290066 1.268 7.523 9.517 0.0737 0.6425 1.4997 +11815TIP3 OH290067 4.598 2.081 11.471 0.7034 -0.0862 -0.4767 +11815TIP3 H190068 4.639 2.158 11.432 1.2719 -0.6465 -0.9814 +11815TIP3 H290069 4.536 2.118 11.535 0.6867 0.7981 -0.9826 +11816TIP3 OH290070 7.928 9.879 10.073 -0.0425 -0.4413 -0.0195 +11816TIP3 H190071 7.856 9.942 10.077 -0.1086 -0.4366 -0.9473 +11816TIP3 H290072 7.941 9.864 9.979 1.5397 -0.0155 0.1042 +11817TIP3 OH290073 9.039 8.547 7.391 0.1791 -0.4798 0.0510 +11817TIP3 H190074 9.130 8.525 7.370 0.6448 -0.0184 1.4701 +11817TIP3 H290075 9.041 8.640 7.411 -0.7877 -0.2658 -0.7546 +11818TIP3 OH290076 4.389 1.584 8.474 0.2595 0.0473 -0.1913 +11818TIP3 H190077 4.341 1.594 8.556 0.5942 -0.7270 0.1064 +11818TIP3 H290078 4.458 1.650 8.478 -0.4259 0.7850 -0.3706 +11819TIP3 OH290079 0.123 5.647 13.085 -0.1536 -0.1411 -0.5257 +11819TIP3 H190080 0.072 5.609 13.156 1.5740 -2.8555 -0.5764 +11819TIP3 H290081 0.081 5.615 13.005 -0.9025 1.2311 -0.6961 +11820TIP3 OH290082 7.629 6.856 9.948 0.1833 0.1474 -0.1827 +11820TIP3 H190083 7.559 6.806 9.907 -0.2411 0.4307 0.1819 +11820TIP3 H290084 7.586 6.902 10.021 0.5089 1.2157 -0.6392 +11821TIP3 OH290085 9.579 1.115 8.558 -0.0382 0.5297 0.3764 +11821TIP3 H190086 9.506 1.083 8.505 -0.4995 -0.9938 1.8525 +11821TIP3 H290087 9.542 1.185 8.610 -1.0488 -1.4043 2.4512 +11822TIP3 OH290088 1.898 10.604 13.478 0.3994 0.3543 0.3566 +11822TIP3 H190089 1.936 10.644 13.556 0.1756 -0.5925 0.9659 +11822TIP3 H290090 1.924 10.512 13.482 -1.4225 -0.1911 0.4809 +11823TIP3 OH290091 10.149 9.731 11.708 -0.3072 0.4832 0.1230 +11823TIP3 H190092 10.102 9.670 11.765 -1.0522 0.3889 -0.5816 +11823TIP3 H290093 10.182 9.798 11.768 -1.4207 0.6041 0.6215 +11824TIP3 OH290094 4.943 5.574 14.431 0.0974 -0.2028 0.0923 +11824TIP3 H190095 4.973 5.607 14.516 -0.1423 -0.7470 0.3910 +11824TIP3 H290096 4.925 5.654 14.380 1.3723 0.1290 0.1375 +11825TIP3 OH290097 10.559 8.838 7.836 0.5116 0.0492 -0.0975 +11825TIP3 H190098 10.500 8.896 7.884 -0.7699 -0.1841 -1.3307 +11825TIP3 H290099 10.502 8.787 7.779 1.7835 -1.1720 -0.3357 +11826TIP3 OH290100 3.108 4.948 12.655 -0.0202 0.7487 0.8281 +11826TIP3 H190101 3.107 4.920 12.563 -2.1144 -0.7734 1.2297 +11826TIP3 H290102 3.120 4.866 12.704 -0.8480 1.2792 1.9462 +11827TIP3 OH290103 1.488 2.144 14.594 -0.2754 -0.3499 -0.0235 +11827TIP3 H190104 1.422 2.197 14.639 -0.0775 -1.1314 1.2338 +11827TIP3 H290105 1.503 2.190 14.511 -2.6210 -0.3232 -0.5019 +11828TIP3 OH290106 4.541 6.681 11.835 0.1154 -0.4027 -0.2055 +11828TIP3 H190107 4.622 6.632 11.820 0.0636 -0.7325 0.5658 +11828TIP3 H290108 4.477 6.614 11.861 -0.6966 -0.2972 -1.7861 +11829TIP3 OH290109 6.738 2.091 11.214 0.4558 0.4828 -0.1314 +11829TIP3 H190110 6.830 2.107 11.193 0.1580 1.4578 -0.8002 +11829TIP3 H290111 6.698 2.178 11.215 -0.4467 0.0805 0.2144 +11830TIP3 OH290112 0.370 2.938 7.604 -0.0027 -0.2093 -0.8842 +11830TIP3 H190113 0.407 2.886 7.532 -1.7731 -0.5944 -1.5847 +11830TIP3 H290114 0.353 2.874 7.673 0.3717 -0.0774 -0.6660 +11831TIP3 OH290115 0.137 5.286 14.161 0.3653 0.0845 -0.1668 +11831TIP3 H190116 0.205 5.226 14.192 -0.2893 -1.1189 -0.9969 +11831TIP3 H290117 0.123 5.345 14.235 1.0984 -0.7200 0.6494 +11832TIP3 OH290118 8.227 10.348 12.099 0.1896 -0.4678 -0.1138 +11832TIP3 H190119 8.245 10.305 12.183 1.6468 1.3077 0.5575 +11832TIP3 H290120 8.207 10.439 12.123 1.2416 0.2215 -1.7015 +11833TIP3 OH290121 2.637 5.752 13.898 -0.5338 0.3898 -0.1596 +11833TIP3 H190122 2.711 5.700 13.930 0.1466 0.5099 -1.4547 +11833TIP3 H290123 2.633 5.732 13.804 -1.4896 1.1928 -0.3051 +11834TIP3 OH290124 8.163 1.789 14.801 0.5019 -0.0690 0.1740 +11834TIP3 H190125 8.173 1.854 14.870 0.0701 2.0810 -1.6858 +11834TIP3 H290126 8.068 1.783 14.787 0.6154 0.0035 -0.6689 +11835TIP3 OH290127 2.994 0.437 7.620 0.3893 -0.2409 0.3984 +11835TIP3 H190128 3.082 0.465 7.644 0.4241 0.7770 -0.7918 +11835TIP3 H290129 2.996 0.342 7.627 1.3434 -0.1820 1.1280 +11836TIP3 OH290130 0.874 2.896 11.493 -0.0456 -0.1134 -0.4271 +11836TIP3 H190131 0.887 2.957 11.566 1.3217 -2.1341 1.1207 +11836TIP3 H290132 0.788 2.858 11.509 0.6956 -1.3446 0.8171 +11837TIP3 OH290133 9.950 7.535 11.731 0.1518 0.0118 -0.4480 +11837TIP3 H190134 9.899 7.494 11.661 0.9756 -2.3797 0.2471 +11837TIP3 H290135 9.889 7.541 11.805 -1.1875 3.9438 -1.6452 +11838TIP3 OH290136 2.575 1.107 10.083 0.1729 0.2439 0.5712 +11838TIP3 H190137 2.609 1.123 10.171 -0.2000 -1.4473 1.0501 +11838TIP3 H290138 2.639 1.049 10.042 -0.6036 -0.5009 0.4004 +11839TIP3 OH290139 1.196 11.359 10.738 0.5439 -0.3022 0.2905 +11839TIP3 H190140 1.278 11.384 10.694 -0.3438 -0.0778 -1.3156 +11839TIP3 H290141 1.175 11.433 10.794 1.7578 -0.6290 1.2078 +11840TIP3 OH290142 10.204 2.476 13.175 0.4832 0.1783 -0.7049 +11840TIP3 H190143 10.280 2.434 13.135 -0.4396 -0.9597 -1.3388 +11840TIP3 H290144 10.228 2.489 13.266 1.3448 -0.4224 -0.8353 +11841TIP3 OH290145 8.820 8.167 14.163 -0.5185 -0.0870 0.1266 +11841TIP3 H190146 8.896 8.199 14.115 -1.0691 1.3666 0.1700 +11841TIP3 H290147 8.847 8.169 14.255 -0.0285 -1.2870 0.0285 +11842TIP3 OH290148 10.340 7.391 11.251 0.0520 -0.6596 0.8350 +11842TIP3 H190149 10.282 7.323 11.217 -0.3638 -0.5969 1.4031 +11842TIP3 H290150 10.418 7.387 11.196 -0.3711 -0.9471 0.2520 +11843TIP3 OH290151 2.520 5.460 11.638 0.5054 0.7557 0.0448 +11843TIP3 H190152 2.521 5.505 11.722 3.2225 -0.0345 0.5300 +11843TIP3 H290153 2.559 5.523 11.577 -0.5446 0.9604 -0.4323 +11844TIP3 OH290154 2.394 5.592 8.698 -0.1907 0.0702 -0.2103 +11844TIP3 H190155 2.427 5.553 8.617 -0.1349 1.0319 -0.6642 +11844TIP3 H290156 2.351 5.673 8.670 -0.8125 0.0443 0.6444 +11845TIP3 OH290157 7.949 6.448 11.732 0.7192 -0.3365 0.4296 +11845TIP3 H190158 7.899 6.396 11.795 0.8631 0.3711 1.1471 +11845TIP3 H290159 8.040 6.439 11.762 1.2122 -2.4010 -1.4156 +11846TIP3 OH290160 4.842 8.666 10.662 0.7598 -1.0261 -0.8045 +11846TIP3 H190161 4.816 8.609 10.590 1.6327 0.1400 -2.0959 +11846TIP3 H290162 4.852 8.753 10.622 2.0546 -0.5066 0.5427 +11847TIP3 OH290163 9.108 4.783 7.628 -0.3999 -0.4148 -0.4717 +11847TIP3 H190164 9.171 4.813 7.693 -0.2008 -0.9076 -0.4282 +11847TIP3 H290165 9.081 4.862 7.581 0.8077 -0.2867 -0.9913 +11848TIP3 OH290166 3.091 2.112 9.697 -0.2732 -0.1550 -0.1674 +11848TIP3 H190167 3.037 2.049 9.650 -0.0744 0.5609 -1.4173 +11848TIP3 H290168 3.028 2.166 9.746 -0.5180 -0.6617 0.0768 +11849TIP3 OH290169 4.988 4.222 14.374 -0.2682 0.2521 -0.3374 +11849TIP3 H190170 4.948 4.281 14.310 -2.3812 -0.2864 0.4242 +11849TIP3 H290171 5.067 4.269 14.402 -0.8301 1.8151 -1.2109 +11850TIP3 OH290172 3.432 1.144 8.227 0.1772 -0.7445 0.2425 +11850TIP3 H190173 3.471 1.232 8.230 -0.8184 -0.2999 2.6681 +11850TIP3 H290174 3.366 1.150 8.158 -0.7654 0.8790 1.2029 +11851TIP3 OH290175 9.192 0.958 11.255 0.3750 -0.4939 0.2336 +11851TIP3 H190176 9.133 0.883 11.265 0.6226 -1.0925 -2.2207 +11851TIP3 H290177 9.261 0.926 11.197 0.8558 1.4404 -0.3216 +11852TIP3 OH290178 10.479 8.151 9.902 -0.1655 0.0760 0.6836 +11852TIP3 H190179 10.399 8.147 9.955 -1.4435 3.2959 -0.7266 +11852TIP3 H290180 10.538 8.206 9.953 0.1751 -0.1733 0.5616 +11853TIP3 OH290181 7.345 1.050 13.989 0.1619 -0.2488 0.6540 +11853TIP3 H190182 7.439 1.038 13.977 -0.0692 -1.2922 -0.2805 +11853TIP3 H290183 7.308 0.963 13.973 -1.0842 0.4675 -0.5096 +11854TIP3 OH290184 2.168 6.624 10.367 0.1364 0.1525 0.0405 +11854TIP3 H190185 2.145 6.532 10.358 3.4560 -0.8225 0.4957 +11854TIP3 H290186 2.215 6.629 10.450 -1.0506 2.5726 0.6800 +11855TIP3 OH290187 7.317 4.077 9.972 -0.1916 0.5122 -0.0829 +11855TIP3 H190188 7.240 4.060 9.918 0.2709 -1.7460 -0.1414 +11855TIP3 H290189 7.291 4.050 10.061 0.5151 -0.3606 -0.1206 +11856TIP3 OH290190 5.303 0.840 9.587 0.1402 0.0196 -0.2671 +11856TIP3 H190191 5.265 0.838 9.675 2.5041 0.0038 0.8120 +11856TIP3 H290192 5.280 0.927 9.553 -1.6996 -0.3651 -0.1033 +11857TIP3 OH290193 5.287 10.517 9.566 0.3919 0.1309 0.5652 +11857TIP3 H190194 5.226 10.512 9.640 0.9693 0.1999 1.0560 +11857TIP3 H290195 5.238 10.562 9.497 0.1491 0.9354 1.2382 +11858TIP3 OH290196 0.484 6.013 13.732 -0.3745 0.1550 -0.6170 +11858TIP3 H190197 0.468 6.012 13.826 0.7344 -1.3752 -0.4160 +11858TIP3 H290198 0.540 6.089 13.718 1.8766 -1.2242 0.4304 +11859TIP3 OH290199 4.442 10.306 11.725 -0.1218 -0.3140 -0.5888 +11859TIP3 H190200 4.478 10.313 11.813 1.2051 -1.9506 -0.9645 +11859TIP3 H290201 4.425 10.397 11.699 -0.4800 0.1982 1.2973 +11860TIP3 OH290202 6.066 0.467 8.000 0.0312 -0.2334 0.1214 +11860TIP3 H190203 6.045 0.385 8.045 -1.0655 0.5744 1.1124 +11860TIP3 H290204 6.161 0.462 7.987 0.2238 -0.9900 1.5375 +11861TIP3 OH290205 11.388 4.802 11.327 0.7441 0.2859 0.3326 +11861TIP3 H190206 11.375 4.708 11.312 -2.5906 0.7874 -0.5994 +11861TIP3 H290207 11.412 4.836 11.241 -0.2362 0.5696 0.1609 +11862TIP3 OH290208 5.420 5.710 15.172 -0.2808 0.2111 0.2890 +11862TIP3 H190209 5.405 5.802 15.151 2.8709 0.7802 -0.0682 +11862TIP3 H290210 5.445 5.670 15.089 0.1733 -0.4899 0.7504 +11863TIP3 OH290211 8.955 1.143 12.077 -0.1331 0.7976 -0.0300 +11863TIP3 H190212 8.905 1.068 12.044 -0.0614 1.0077 -0.6296 +11863TIP3 H290213 9.021 1.104 12.134 1.3192 0.1566 -2.0103 +11864TIP3 OH290214 2.245 3.154 14.384 -0.0269 0.2893 0.4751 +11864TIP3 H190215 2.240 3.215 14.457 2.7599 -1.6310 2.5050 +11864TIP3 H290216 2.318 3.185 14.331 0.2519 -0.2637 0.5261 +11865TIP3 OH290217 5.727 7.198 12.457 -0.4372 -0.1418 0.1857 +11865TIP3 H190218 5.738 7.136 12.529 2.7190 -1.9242 -1.6067 +11865TIP3 H290219 5.646 7.170 12.414 -0.0571 -1.8713 0.5051 +11866TIP3 OH290220 3.366 8.730 13.918 0.0810 0.2166 -0.1000 +11866TIP3 H190221 3.311 8.657 13.890 -0.8189 1.1930 -1.0146 +11866TIP3 H290222 3.400 8.767 13.836 0.2523 1.0156 0.3233 +11867TIP3 OH290223 4.096 0.744 14.142 -0.6584 0.3293 -0.2809 +11867TIP3 H190224 4.191 0.752 14.151 -0.5188 0.4298 -1.5943 +11867TIP3 H290225 4.062 0.770 14.228 0.5378 -0.9003 0.6121 +11868TIP3 OH290226 2.035 6.279 14.767 -0.3721 0.4745 -0.1128 +11868TIP3 H190227 1.974 6.207 14.751 0.1581 0.0845 -0.4512 +11868TIP3 H290228 2.022 6.302 14.859 0.2546 -0.8398 0.3415 +11869TIP3 OH290229 4.970 7.524 9.719 0.3852 -0.0742 -0.1034 +11869TIP3 H190230 4.932 7.439 9.742 0.1392 0.2429 0.6680 +11869TIP3 H290231 4.898 7.572 9.677 0.2141 0.1487 0.4373 +11870TIP3 OH290232 7.506 5.209 11.828 -0.6253 -0.5286 0.0961 +11870TIP3 H190233 7.553 5.126 11.840 -1.9470 -1.5735 -1.5418 +11870TIP3 H290234 7.509 5.226 11.734 -0.3176 1.3685 0.3997 +11871TIP3 OH290235 11.149 3.516 10.334 -0.1646 0.2974 0.2277 +11871TIP3 H190236 11.082 3.562 10.283 0.1942 1.2551 0.5975 +11871TIP3 H290237 11.099 3.469 10.402 -0.4110 2.1717 1.4138 +11872TIP3 OH290238 6.356 7.927 14.398 0.2101 -0.3469 -0.1007 +11872TIP3 H190239 6.420 7.984 14.354 0.2851 -0.2825 0.0935 +11872TIP3 H290240 6.319 7.875 14.327 0.6712 -0.5750 -0.1788 +11873TIP3 OH290241 8.323 6.763 12.159 -0.3595 0.1406 0.0311 +11873TIP3 H190242 8.347 6.816 12.083 0.3485 -0.7411 -0.3753 +11873TIP3 H290243 8.389 6.694 12.163 -0.8334 -0.2853 0.9894 +11874TIP3 OH290244 7.857 3.265 14.099 0.0647 -0.0824 0.3004 +11874TIP3 H190245 7.941 3.244 14.058 -1.0422 -1.5370 -1.3543 +11874TIP3 H290246 7.804 3.302 14.028 -0.7618 0.6925 1.2911 +11875TIP3 OH290247 7.012 0.961 7.381 0.4822 -0.1300 -0.4307 +11875TIP3 H190248 6.970 1.012 7.450 2.9371 -1.5412 2.3242 +11875TIP3 H290249 7.101 0.997 7.375 0.5465 -0.4830 -2.4621 +11876TIP3 OH290250 6.393 7.857 8.173 -0.0857 0.6095 0.5589 +11876TIP3 H190251 6.392 7.855 8.077 -0.4352 0.3411 0.5672 +11876TIP3 H290252 6.425 7.771 8.198 0.2988 0.7865 0.6811 +11877TIP3 OH290253 6.937 5.317 9.033 0.0703 -0.7981 0.3546 +11877TIP3 H190254 6.847 5.321 9.067 -0.0855 -1.8300 0.0949 +11877TIP3 H290255 6.939 5.384 8.964 -0.6324 -1.0523 0.0797 +11878TIP3 OH290256 4.401 11.107 14.286 -0.2797 0.1628 -0.2068 +11878TIP3 H190257 4.411 11.057 14.367 -1.4321 0.1959 -0.0247 +11878TIP3 H290258 4.422 11.197 14.311 3.4282 -0.3666 -0.8973 +11879TIP3 OH290259 9.832 6.073 11.299 -0.1486 -0.1362 0.3882 +11879TIP3 H190260 9.920 6.083 11.263 0.2451 -1.5234 0.8980 +11879TIP3 H290261 9.795 6.161 11.296 1.7350 0.7473 1.4020 +11880TIP3 OH290262 2.348 7.148 12.600 -0.8744 -0.1918 -0.5028 +11880TIP3 H190263 2.314 7.227 12.558 1.1022 1.2207 0.3724 +11880TIP3 H290264 2.440 7.168 12.616 -0.7826 -1.9398 1.5152 +11881TIP3 OH290265 9.507 8.840 21.024 -0.0991 0.2354 0.1315 +11881TIP3 H190266 9.569 8.834 20.952 -1.1723 1.0321 -0.9040 +11881TIP3 H290267 9.506 8.752 21.062 0.7127 -0.1190 -0.6242 +11882TIP3 OH290268 4.137 4.504 11.879 -0.4063 -0.2208 0.1864 +11882TIP3 H190269 4.129 4.409 11.891 2.6150 -0.3880 2.0639 +11882TIP3 H290270 4.219 4.515 11.831 -1.8313 1.4428 -2.0374 +11883TIP3 OH290271 6.587 5.268 11.236 0.1620 -0.4866 -0.1453 +11883TIP3 H190272 6.625 5.351 11.265 -0.8278 -0.8909 2.5910 +11883TIP3 H290273 6.587 5.274 11.141 3.0504 1.3043 -0.1772 +11884TIP3 OH290274 5.435 11.464 7.090 -0.1031 -0.0951 0.7255 +11884TIP3 H190275 5.360 11.425 7.135 -0.4624 -0.5394 -0.2155 +11884TIP3 H290276 5.436 11.420 7.004 0.8286 0.3905 0.4790 +11885TIP3 OH290277 4.196 7.833 13.287 0.4940 0.2748 -0.6762 +11885TIP3 H190278 4.242 7.916 13.294 -0.1637 0.6673 -0.9179 +11885TIP3 H290279 4.260 7.774 13.247 1.2493 0.4241 0.2730 +11886TIP3 OH290280 1.381 5.217 13.471 0.1565 0.1995 -0.1030 +11886TIP3 H190281 1.299 5.180 13.438 0.8382 -2.3695 0.8334 +11886TIP3 H290282 1.449 5.166 13.426 1.1876 0.6394 0.9295 +11887TIP3 OH290283 1.288 10.843 2.870 0.6197 0.0725 -0.0806 +11887TIP3 H190284 1.202 10.842 2.914 -0.1130 -0.0830 -1.4579 +11887TIP3 H290285 1.316 10.934 2.874 0.6085 0.0443 0.7854 +11888TIP3 OH290286 6.531 1.736 10.797 -0.3459 0.2956 -0.2854 +11888TIP3 H190287 6.581 1.802 10.845 -0.4431 -0.8884 1.5241 +11888TIP3 H290288 6.597 1.677 10.760 -0.3283 -0.3598 0.7589 +11889TIP3 OH290289 3.679 5.943 9.550 -0.7685 -0.1839 -0.2573 +11889TIP3 H190290 3.747 5.950 9.616 -0.1765 1.1871 -0.9650 +11889TIP3 H290291 3.694 5.858 9.508 0.8607 0.3362 -0.7701 +11890TIP3 OH290292 6.347 1.442 8.133 -0.3085 0.3157 0.7643 +11890TIP3 H190293 6.348 1.469 8.225 -1.9912 -1.2232 1.2832 +11890TIP3 H290294 6.257 1.414 8.117 0.1655 -0.2857 -1.1179 +11891TIP3 OH290295 9.393 4.838 8.728 -0.0269 -0.3008 0.6097 +11891TIP3 H190296 9.388 4.745 8.705 -1.0993 -0.2869 0.7320 +11891TIP3 H290297 9.363 4.884 8.649 1.7527 0.0281 0.0778 +11892TIP3 OH290298 7.849 3.888 8.902 0.2662 -0.2874 0.2536 +11892TIP3 H190299 7.838 3.848 8.816 0.6280 -0.3887 0.2522 +11892TIP3 H290300 7.943 3.886 8.917 0.1519 -0.8600 0.9349 +11893TIP3 OH290301 0.428 8.725 8.828 -0.0926 0.0359 0.1171 +11893TIP3 H190302 0.375 8.730 8.749 -0.7500 -1.5430 0.4224 +11893TIP3 H290303 0.389 8.791 8.887 0.3415 1.1461 -0.8020 +11894TIP3 OH290304 9.084 8.011 10.984 0.2735 -0.4435 -0.1064 +11894TIP3 H190305 9.027 7.976 11.052 -1.5472 0.2680 -1.1901 +11894TIP3 H290306 9.055 7.968 10.904 -0.8161 2.0624 -1.1693 +11895TIP3 OH290307 1.756 3.227 10.378 -0.5801 0.1304 0.0303 +11895TIP3 H190308 1.762 3.292 10.308 2.1014 -0.0211 0.0316 +11895TIP3 H290309 1.707 3.154 10.340 -0.7397 0.8019 -1.0623 +11896TIP3 OH290310 4.643 1.505 12.048 -0.0442 -0.6009 -0.3120 +11896TIP3 H190311 4.647 1.570 11.978 0.9939 -0.9244 -0.5666 +11896TIP3 H290312 4.558 1.519 12.089 1.0128 2.3812 1.0896 +11897TIP3 OH290313 4.665 1.485 21.369 -0.2260 -0.5879 -0.1692 +11897TIP3 H190314 4.745 1.437 21.393 -0.4487 -0.3726 1.0900 +11897TIP3 H290315 4.691 1.539 21.295 1.2228 0.5564 1.1023 +11898TIP3 OH290316 3.197 2.325 7.909 -0.2083 -0.0949 -0.4953 +11898TIP3 H190317 3.163 2.256 7.967 0.8456 -0.8742 -0.7674 +11898TIP3 H290318 3.207 2.282 7.824 -1.8153 1.0594 -1.3133 +11899TIP3 OH290319 10.793 10.079 14.200 0.1209 -0.4264 -0.1123 +11899TIP3 H190320 10.870 10.135 14.211 0.0740 -0.0174 -1.5939 +11899TIP3 H290321 10.737 10.099 14.275 0.5438 0.7990 -0.1059 +11900TIP3 OH290322 5.840 3.805 8.038 -0.0468 -0.0649 -0.4339 +11900TIP3 H190323 5.756 3.758 8.038 -0.3097 0.3732 0.6666 +11900TIP3 H290324 5.890 3.764 7.968 -1.3712 -0.0068 -1.4660 +11901TIP3 OH290325 2.911 6.918 8.198 -0.9335 -0.0163 0.0471 +11901TIP3 H190326 2.976 6.971 8.152 -0.5418 -0.4611 0.0684 +11901TIP3 H290327 2.828 6.963 8.185 -0.5075 0.9841 0.6679 +11902TIP3 OH290328 9.067 9.765 9.834 0.0201 0.3057 0.1479 +11902TIP3 H190329 8.985 9.757 9.882 0.2351 -1.0173 0.3426 +11902TIP3 H290330 9.044 9.808 9.752 -0.9613 -0.5114 -0.0230 +11903TIP3 OH290331 2.669 4.554 12.596 -0.5816 -0.2613 -0.2664 +11903TIP3 H190332 2.693 4.533 12.686 2.6910 -1.0132 -1.1775 +11903TIP3 H290333 2.715 4.636 12.577 -1.6807 0.1910 -1.1064 +11904TIP3 OH290334 5.435 1.662 13.916 0.1601 -0.4111 0.6202 +11904TIP3 H190335 5.395 1.720 13.851 0.6822 1.7243 2.1023 +11904TIP3 H290336 5.361 1.627 13.966 -0.1308 -0.6619 0.0236 +11905TIP3 OH290337 8.154 6.850 10.715 -0.3156 0.0500 0.5376 +11905TIP3 H190338 8.114 6.914 10.773 0.6145 0.2273 1.0057 +11905TIP3 H290339 8.166 6.896 10.632 -0.3248 0.2533 0.6489 +11906TIP3 OH290340 4.041 11.497 8.604 0.5448 -0.4577 0.3720 +11906TIP3 H190341 4.020 11.581 8.645 2.8403 -0.9767 2.8974 +11906TIP3 H290342 3.984 11.493 8.527 -3.0914 1.2300 2.7175 +11907TIP3 OH290343 7.719 3.402 12.163 0.0392 0.0867 1.0673 +11907TIP3 H190344 7.633 3.364 12.182 0.5243 -1.2351 0.6963 +11907TIP3 H290345 7.779 3.358 12.222 0.7214 -0.2110 0.1714 +11908TIP3 OH290346 1.708 8.982 10.072 -0.3578 -0.4784 -0.1192 +11908TIP3 H190347 1.696 8.888 10.086 1.8581 -0.8076 0.0044 +11908TIP3 H290348 1.791 8.988 10.024 0.0129 1.4566 0.6878 +11909TIP3 OH290349 4.230 9.324 14.041 0.1921 -0.2322 0.1438 +11909TIP3 H190350 4.282 9.339 14.119 -0.2475 -0.9606 0.5841 +11909TIP3 H290351 4.143 9.358 14.063 -0.2964 -1.6393 0.4657 +11910TIP3 OH290352 8.722 1.162 10.108 0.5139 0.0451 0.3729 +11910TIP3 H190353 8.717 1.082 10.055 -0.2284 -0.2711 0.9021 +11910TIP3 H290354 8.653 1.219 10.072 1.0541 0.4639 -0.0163 +11911TIP3 OH290355 0.802 5.614 14.459 0.1640 0.2099 0.3612 +11911TIP3 H190356 0.841 5.661 14.533 -1.5644 0.0963 1.4151 +11911TIP3 H290357 0.719 5.659 14.443 0.3956 0.0746 -1.3685 +11912TIP3 OH290358 10.931 9.679 13.297 -0.6677 -0.3206 -0.1662 +11912TIP3 H190359 10.998 9.735 13.336 -1.2271 -0.2266 0.6986 +11912TIP3 H290360 10.877 9.652 13.371 -1.4936 -0.5124 -0.8260 +11913TIP3 OH290361 1.897 6.086 9.886 -0.0548 -0.6868 0.6395 +11913TIP3 H190362 1.959 6.153 9.855 -0.5257 -0.0666 1.0147 +11913TIP3 H290363 1.913 6.011 9.828 -0.9083 0.4288 -1.1535 +11914TIP3 OH290364 5.608 8.530 14.088 -0.0478 0.5658 0.1874 +11914TIP3 H190365 5.562 8.516 14.005 -0.4444 1.7355 0.1961 +11914TIP3 H290366 5.689 8.480 14.079 -0.8571 -0.7026 -0.2245 +11915TIP3 OH290367 10.870 1.634 10.013 0.5123 -0.2977 0.2881 +11915TIP3 H190368 10.902 1.579 10.085 0.8802 -1.3297 -0.6390 +11915TIP3 H290369 10.815 1.575 9.961 0.6017 0.3225 -0.5187 +11916TIP3 OH290370 9.121 8.630 11.809 -0.0886 0.5751 -0.0787 +11916TIP3 H190371 9.150 8.688 11.880 -1.2629 -1.0111 1.8034 +11916TIP3 H290372 9.196 8.624 11.750 1.3132 1.1512 1.5750 +11917TIP3 OH290373 7.554 8.597 14.147 -0.1128 0.1056 0.6936 +11917TIP3 H190374 7.491 8.598 14.075 0.1432 0.1832 0.4691 +11917TIP3 H290375 7.637 8.621 14.106 0.2010 -0.6771 0.8477 +11918TIP3 OH290376 3.595 5.520 9.234 -0.1034 -0.8379 -0.7953 +11918TIP3 H190377 3.667 5.554 9.181 0.5099 0.8677 1.0413 +11918TIP3 H290378 3.517 5.558 9.195 0.3610 0.5888 -0.4093 +11919TIP3 OH290379 9.098 9.445 13.779 0.0580 0.8159 -0.6721 +11919TIP3 H190380 9.008 9.426 13.755 -0.5448 -0.1596 2.0078 +11919TIP3 H290381 9.131 9.363 13.816 1.0781 1.9307 1.0286 +11920TIP3 OH290382 7.441 9.288 7.196 0.2754 0.4263 -0.0473 +11920TIP3 H190383 7.355 9.305 7.236 0.0582 0.3988 -0.5005 +11920TIP3 H290384 7.433 9.202 7.156 0.7796 0.0640 0.6064 +11921TIP3 OH290385 6.739 9.048 12.990 0.3179 0.2535 -0.3582 +11921TIP3 H190386 6.790 8.977 12.949 2.8733 2.6287 -1.6426 +11921TIP3 H290387 6.710 9.102 12.916 -1.7868 0.5096 0.5725 +11922TIP3 OH290388 0.543 9.083 10.536 0.7132 -0.2271 0.3753 +11922TIP3 H190389 0.582 9.167 10.560 0.8697 -0.5654 1.3528 +11922TIP3 H290390 0.501 9.052 10.616 0.0962 -0.7805 -0.1485 +11923TIP3 OH290391 6.579 3.221 11.710 0.2741 -0.3562 -0.3533 +11923TIP3 H190392 6.570 3.278 11.787 0.2791 -0.0710 -0.5625 +11923TIP3 H290393 6.673 3.206 11.703 0.1645 -1.7906 0.7130 +11924TIP3 OH290394 4.631 1.659 13.072 -0.2511 0.2143 0.3890 +11924TIP3 H190395 4.593 1.610 13.145 -1.3986 1.9129 0.9898 +11924TIP3 H290396 4.684 1.728 13.114 2.2152 -1.0453 -0.4372 +11925TIP3 OH290397 7.541 11.053 8.011 0.5694 -0.0550 -0.2199 +11925TIP3 H190398 7.583 11.029 7.929 1.7880 -1.7113 0.7980 +11925TIP3 H290399 7.574 11.141 8.030 2.8763 -0.8770 0.0054 +11926TIP3 OH290400 2.223 5.208 8.694 -0.1918 -0.1731 0.1072 +11926TIP3 H190401 2.291 5.264 8.731 -0.0625 -0.4002 0.2138 +11926TIP3 H290402 2.255 5.119 8.708 -1.9724 -0.4675 3.1570 +11927TIP3 OH290403 4.447 0.956 14.312 0.0252 -0.0904 0.7949 +11927TIP3 H190404 4.413 0.886 14.256 2.6092 -0.2002 -0.7796 +11927TIP3 H290405 4.531 0.980 14.274 -0.9271 4.3381 0.8811 +11928TIP3 OH290406 6.843 8.628 14.677 -0.3556 0.0583 0.4368 +11928TIP3 H190407 6.751 8.629 14.705 -0.4202 -0.0698 0.2317 +11928TIP3 H290408 6.851 8.549 14.623 -0.0375 -0.1225 0.7401 +11929TIP3 OH290409 7.647 9.060 10.112 -0.2716 0.4390 -0.9234 +11929TIP3 H190410 7.585 9.043 10.183 0.6714 -0.8917 -0.3907 +11929TIP3 H290411 7.609 9.016 10.036 0.5743 -1.4660 -0.3037 +11930TIP3 OH290412 10.320 3.976 10.305 0.1038 -0.0962 0.1481 +11930TIP3 H190413 10.321 3.990 10.400 -1.2771 -0.7947 0.2864 +11930TIP3 H290414 10.347 4.060 10.268 1.0181 0.0834 1.1563 +11931TIP3 OH290415 9.359 3.002 12.668 0.4625 -0.3479 -0.1602 +11931TIP3 H190416 9.372 3.029 12.759 -2.3874 0.6141 0.0661 +11931TIP3 H290417 9.353 2.907 12.672 1.1087 -0.3734 0.5251 +11932TIP3 OH290418 6.337 3.188 12.918 -0.6639 -0.3233 0.7730 +11932TIP3 H190419 6.401 3.226 12.978 -1.6951 -0.6061 2.1229 +11932TIP3 H290420 6.306 3.262 12.865 -2.4976 0.8052 3.2136 +11933TIP3 OH290421 4.998 5.511 14.077 0.1413 0.0145 0.1494 +11933TIP3 H190422 5.044 5.479 14.000 0.4120 3.1499 -1.1643 +11933TIP3 H290423 5.052 5.485 14.151 1.4194 -0.5699 -0.9582 +11934TIP3 OH290424 8.296 6.324 10.458 0.1763 -0.3900 -0.1502 +11934TIP3 H190425 8.374 6.372 10.486 -0.5053 0.9662 -0.4952 +11934TIP3 H290426 8.275 6.267 10.532 0.5106 0.4676 0.6209 +11935TIP3 OH290427 6.298 8.149 11.002 -0.0151 0.0907 0.4060 +11935TIP3 H190428 6.293 8.233 10.956 0.3856 -0.4719 -0.7005 +11935TIP3 H290429 6.392 8.133 11.012 -0.0345 -1.0936 -1.0621 +11936TIP3 OH290430 8.306 9.176 14.032 0.8905 -0.0235 -0.4512 +11936TIP3 H190431 8.369 9.231 13.985 0.7576 -0.9331 -1.7358 +11936TIP3 H290432 8.355 9.142 14.107 0.5980 2.9049 1.2082 +11937TIP3 OH290433 10.171 2.800 9.963 0.6645 -0.0109 -0.2449 +11937TIP3 H190434 10.200 2.784 10.053 1.9745 0.4774 -0.5524 +11937TIP3 H290435 10.081 2.832 9.972 -0.0467 -2.1134 0.7228 +11938TIP3 OH290436 8.870 1.379 7.890 -0.6068 0.7440 -0.3333 +11938TIP3 H190437 8.924 1.331 7.827 0.9211 -0.5052 1.7775 +11938TIP3 H290438 8.933 1.415 7.953 -2.0368 2.0642 0.4091 +11939TIP3 OH290439 3.281 4.957 10.813 0.3154 -0.0468 0.9329 +11939TIP3 H190440 3.205 5.011 10.791 1.1815 1.0155 0.4480 +11939TIP3 H290441 3.350 5.020 10.833 2.1348 -0.8309 -2.2046 +11940TIP3 OH290442 2.387 7.749 14.927 -0.0693 -0.5963 -0.4800 +11940TIP3 H190443 2.475 7.711 14.937 0.3810 0.7877 1.2048 +11940TIP3 H290444 2.400 7.843 14.934 -1.7224 -0.3730 0.0210 +11941TIP3 OH290445 9.496 3.420 14.558 0.2249 -0.3002 0.6934 +11941TIP3 H190446 9.579 3.379 14.584 0.0335 -0.3478 1.2337 +11941TIP3 H290447 9.429 3.356 14.581 0.1911 -1.5882 -2.4436 +11942TIP3 OH290448 6.985 6.013 12.423 -0.0605 0.6881 0.6229 +11942TIP3 H190449 6.915 5.969 12.374 0.6030 -1.0068 1.1182 +11942TIP3 H290450 7.065 5.990 12.375 0.3383 1.0947 1.0896 +11943TIP3 OH290451 2.570 5.998 14.159 -0.0310 -0.5621 -0.4460 +11943TIP3 H190452 2.516 5.986 14.237 -0.0531 1.2841 -0.1173 +11943TIP3 H290453 2.660 5.998 14.192 -0.0752 1.3321 -0.1766 +11944TIP3 OH290454 10.504 8.627 9.441 -0.1701 -0.2541 0.1573 +11944TIP3 H190455 10.477 8.692 9.506 -0.3111 -0.7605 0.6104 +11944TIP3 H290456 10.590 8.657 9.411 -0.6913 0.7100 -0.4089 +11945TIP3 OH290457 3.652 9.303 10.691 -0.5424 -0.2611 -0.0202 +11945TIP3 H190458 3.566 9.267 10.710 -0.1211 -0.4386 1.8117 +11945TIP3 H290459 3.662 9.295 10.596 -3.1975 1.3119 -0.5298 +11946TIP3 OH290460 6.400 4.792 10.706 -0.2154 -0.6903 0.4681 +11946TIP3 H190461 6.352 4.806 10.788 -3.1793 -0.9570 -1.0901 +11946TIP3 H290462 6.374 4.865 10.651 -0.0446 -1.6712 -0.9656 +11947TIP3 OH290463 8.786 1.630 8.131 1.0540 -0.4843 -0.2510 +11947TIP3 H190464 8.843 1.553 8.138 -0.1431 -1.7061 -2.6828 +11947TIP3 H290465 8.710 1.608 8.185 2.1944 0.5889 1.9237 +11948TIP3 OH290466 11.464 0.108 12.578 0.8059 0.4310 -0.0299 +11948TIP3 H190467 11.490 0.100 12.670 0.6711 1.8180 0.1536 +11948TIP3 H290468 11.484 0.198 12.556 -1.9194 1.0266 -0.4613 +11949TIP3 OH290469 5.063 2.534 7.654 0.2317 -0.3198 -0.4036 +11949TIP3 H190470 5.092 2.542 7.563 -1.1100 -0.8365 -0.8990 +11949TIP3 H290471 5.009 2.454 7.655 0.5395 -0.5282 0.9286 +11950TIP3 OH290472 4.691 1.862 11.209 -0.9631 -0.4228 0.1430 +11950TIP3 H190473 4.776 1.850 11.168 -1.0235 1.5093 -0.6403 +11950TIP3 H290474 4.705 1.930 11.274 -2.0466 0.4868 -0.5366 +11951TIP3 OH290475 0.661 5.094 8.149 -0.3695 -0.3595 -0.2354 +11951TIP3 H190476 0.574 5.134 8.156 -0.1630 -0.1074 1.0668 +11951TIP3 H290477 0.718 5.154 8.197 0.4079 -0.8778 -0.5016 +11952TIP3 OH290478 1.424 3.363 9.253 0.1281 -0.4163 0.9196 +11952TIP3 H190479 1.346 3.403 9.293 -0.3498 0.6999 -0.9870 +11952TIP3 H290480 1.389 3.303 9.187 0.8634 0.2119 -0.0656 +11953TIP3 OH290481 7.620 4.718 9.058 0.3236 0.0903 0.1969 +11953TIP3 H190482 7.713 4.700 9.072 0.1676 -0.0650 1.0549 +11953TIP3 H290483 7.608 4.709 8.963 0.9665 -0.9469 0.1928 +11954TIP3 OH290484 9.518 2.858 13.163 -0.0871 -0.1382 -0.2217 +11954TIP3 H190485 9.484 2.846 13.252 0.1993 0.1478 -0.0708 +11954TIP3 H290486 9.606 2.893 13.176 0.2189 -0.7560 -0.6141 +11955TIP3 OH290487 1.068 6.761 14.016 0.4977 -0.2490 0.1744 +11955TIP3 H190488 1.018 6.836 13.985 -1.5944 -1.5971 0.0365 +11955TIP3 H290489 1.069 6.770 14.111 -0.9843 -0.7159 0.2610 +11956TIP3 OH290490 6.372 3.538 11.003 0.4252 -0.0934 -0.3122 +11956TIP3 H190491 6.409 3.488 11.076 0.9361 1.4865 0.5687 +11956TIP3 H290492 6.325 3.473 10.951 0.6684 -1.3971 1.0121 +11957TIP3 OH290493 6.033 6.725 11.206 0.1539 0.0795 0.0562 +11957TIP3 H190494 5.998 6.710 11.119 -0.9690 -1.3816 0.7042 +11957TIP3 H290495 6.044 6.820 11.213 -0.7342 0.2930 -1.2831 +11958TIP3 OH290496 9.715 8.403 11.576 -0.0808 -0.4943 -0.3539 +11958TIP3 H190497 9.790 8.346 11.588 2.1129 2.2234 -0.0320 +11958TIP3 H290498 9.701 8.443 11.662 0.4467 1.5979 -1.1578 +11959TIP3 OH290499 1.282 2.131 14.356 -0.2485 -0.3678 -0.2163 +11959TIP3 H190500 1.296 2.037 14.343 -0.4028 -0.1241 -2.5337 +11959TIP3 H290501 1.215 2.154 14.292 0.3167 1.4593 -0.1888 +11960TIP3 OH290502 2.531 2.948 7.897 0.5005 -0.1528 -0.9124 +11960TIP3 H190503 2.529 2.935 7.802 2.0316 1.1158 -1.1735 +11960TIP3 H290504 2.602 2.890 7.927 0.3635 -0.1690 -0.6170 +11961TIP3 OH290505 5.841 6.203 15.383 0.3277 -0.2391 -1.2720 +11961TIP3 H190506 5.931 6.236 15.381 0.9972 -1.8125 0.1330 +11961TIP3 H290507 5.823 6.188 15.476 -0.2265 -2.8894 -1.7074 +11962TIP3 OH290508 5.946 1.289 8.453 0.7669 0.6606 -0.3020 +11962TIP3 H190509 5.995 1.370 8.466 1.6483 0.1315 -0.2647 +11962TIP3 H290510 6.008 1.219 8.474 0.4400 -0.0693 -1.6133 +11963TIP3 OH290511 8.474 3.902 9.992 -0.3191 0.4667 -0.1498 +11963TIP3 H190512 8.535 3.828 9.992 -0.5994 0.2301 -0.1069 +11963TIP3 H290513 8.412 3.880 9.922 0.6690 1.5637 -1.4189 +11964TIP3 OH290514 1.594 0.417 13.571 -0.0095 -0.4692 -0.6399 +11964TIP3 H190515 1.679 0.425 13.613 0.4776 0.0375 -1.6939 +11964TIP3 H290516 1.607 0.449 13.482 -1.5703 0.7834 -0.4752 +11965TIP3 OH290517 8.044 5.756 11.351 0.3319 -0.1589 0.0366 +11965TIP3 H190518 8.114 5.815 11.381 0.0486 0.0574 0.2756 +11965TIP3 H290519 7.965 5.791 11.391 -0.0353 0.0522 -0.8474 +11966TIP3 OH290520 1.443 2.674 7.710 0.4718 0.0140 -0.1300 +11966TIP3 H190521 1.353 2.647 7.697 0.0893 2.0328 -2.2266 +11966TIP3 H290522 1.487 2.655 7.627 1.7535 -0.0115 0.5202 +11967TIP3 OH290523 5.449 2.957 14.003 0.0521 -0.3890 0.0530 +11967TIP3 H190524 5.499 3.035 13.978 -2.3909 0.5078 -2.5898 +11967TIP3 H290525 5.488 2.886 13.951 1.0318 -0.5790 1.0053 +11968TIP3 OH290526 11.407 0.012 14.246 0.2722 -0.2033 0.5217 +11968TIP3 H190527 11.453 0.013 14.162 -0.2713 1.6134 0.2086 +11968TIP3 H290528 11.472 -0.018 14.309 1.4430 0.8115 -0.1648 +11969TIP3 OH290529 8.157 0.637 9.315 0.1764 0.0309 -0.0956 +11969TIP3 H190530 8.082 0.696 9.316 1.3008 1.5454 -0.4843 +11969TIP3 H290531 8.148 0.584 9.393 -0.3760 1.4143 0.8151 +11970TIP3 OH290532 5.099 2.146 9.421 -0.4078 0.2787 -0.4265 +11970TIP3 H190533 5.115 2.056 9.394 -2.5797 0.0453 -1.1493 +11970TIP3 H290534 5.142 2.199 9.354 2.4132 -0.1119 0.9471 +11971TIP3 OH290535 1.631 8.755 14.641 -0.4840 -0.4367 0.2982 +11971TIP3 H190536 1.622 8.681 14.702 -0.5082 -0.4391 0.2918 +11971TIP3 H290537 1.646 8.831 14.698 0.4293 -0.5827 0.2725 +11972TIP3 OH290538 3.269 4.469 8.804 0.3168 -0.2047 -0.0036 +11972TIP3 H190539 3.251 4.527 8.878 0.8653 0.7586 -0.6159 +11972TIP3 H290540 3.274 4.527 8.728 -0.0868 -1.1607 -0.7871 +11973TIP3 OH290541 10.297 4.662 11.378 -0.1194 0.1918 0.0238 +11973TIP3 H190542 10.352 4.615 11.440 -1.2794 1.1159 1.8422 +11973TIP3 H290543 10.343 4.744 11.361 0.4013 -0.2397 -0.7012 +11974TIP3 OH290544 7.760 0.677 13.102 -0.2786 0.5161 0.1202 +11974TIP3 H190545 7.736 0.598 13.053 -0.8674 0.3659 0.6384 +11974TIP3 H290546 7.798 0.645 13.183 0.1734 0.7698 0.0141 +11975TIP3 OH290547 5.902 7.014 8.985 0.4725 -0.0613 0.0905 +11975TIP3 H190548 5.988 7.046 8.959 -0.5642 2.4755 -0.5052 +11975TIP3 H290549 5.874 6.957 8.913 0.9596 0.4374 -0.5026 +11976TIP3 OH290550 7.095 5.648 8.160 -0.3174 0.0357 -0.3016 +11976TIP3 H190551 7.147 5.681 8.234 0.2758 -0.3632 -0.5379 +11976TIP3 H290552 7.008 5.635 8.197 -0.6886 2.1597 -0.2603 +11977TIP3 OH290553 5.362 10.853 13.863 -0.2439 -0.2818 -0.3824 +11977TIP3 H190554 5.285 10.813 13.901 -0.3434 -1.7590 -1.9945 +11977TIP3 H290555 5.347 10.947 13.872 -2.8452 -0.4727 -1.7232 +11978TIP3 OH290556 3.170 4.368 10.027 -0.4166 0.0637 0.1781 +11978TIP3 H190557 3.079 4.353 10.002 -0.4397 1.5486 -0.6947 +11978TIP3 H290558 3.172 4.352 10.122 -0.9163 -2.8879 -0.2146 +11979TIP3 OH290559 9.898 1.988 9.803 0.2428 -0.2663 0.0039 +11979TIP3 H190560 9.907 1.893 9.797 2.5872 -0.0738 -0.4729 +11979TIP3 H290561 9.922 2.019 9.716 1.5979 0.8682 0.7524 +11980TIP3 OH290562 4.106 3.786 15.037 -0.2669 0.0645 0.6001 +11980TIP3 H190563 4.193 3.758 15.067 -0.8133 -1.5718 0.7887 +11980TIP3 H290564 4.123 3.864 14.984 1.3516 -0.3908 0.3770 +11981TIP3 OH290565 4.274 4.529 9.015 0.0819 0.1736 0.4366 +11981TIP3 H190566 4.216 4.453 9.011 -1.3955 1.2725 0.4160 +11981TIP3 H290567 4.312 4.525 9.103 -0.2985 -0.3519 0.5830 +11982TIP3 OH290568 9.483 0.348 8.563 -0.2255 0.1859 -0.2882 +11982TIP3 H190569 9.401 0.394 8.576 -0.6475 0.2195 -2.5552 +11982TIP3 H290570 9.523 0.391 8.487 1.4491 -0.4173 0.1961 +11983TIP3 OH290571 2.095 0.768 12.788 0.7373 0.9235 0.3586 +11983TIP3 H190572 2.128 0.841 12.841 1.4754 1.8864 -1.3504 +11983TIP3 H290573 2.171 0.736 12.740 0.6113 -1.5559 1.6330 +11984TIP3 OH290574 6.698 10.418 10.274 -0.2318 0.1195 -0.3143 +11984TIP3 H190575 6.729 10.398 10.186 1.2924 -0.6929 0.3523 +11984TIP3 H290576 6.693 10.333 10.318 1.3781 0.6515 1.0558 +11985TIP3 OH290577 5.268 6.670 10.556 0.1008 0.8130 0.2592 +11985TIP3 H190578 5.273 6.693 10.649 -2.5075 0.3141 0.6031 +11985TIP3 H290579 5.180 6.634 10.545 0.4502 0.5734 -2.3640 +11986TIP3 OH290580 2.967 6.742 9.528 -0.4186 0.3449 -0.0619 +11986TIP3 H190581 2.951 6.796 9.605 1.1085 -0.6536 1.0180 +11986TIP3 H290582 3.040 6.686 9.553 0.5415 0.4010 -2.4506 +11987TIP3 OH290583 2.032 8.913 13.330 -0.3819 0.2738 0.9802 +11987TIP3 H190584 1.937 8.910 13.341 -0.6598 -0.8447 -1.1275 +11987TIP3 H290585 2.047 8.993 13.279 -0.6827 -1.2556 -1.7283 +11988TIP3 OH290586 4.685 4.708 13.332 0.3127 -0.3618 0.3950 +11988TIP3 H190587 4.766 4.718 13.282 0.6024 -1.9020 0.5243 +11988TIP3 H290588 4.698 4.764 13.409 -0.0871 1.9286 -1.1012 +11989TIP3 OH290589 7.986 4.196 10.816 -0.9918 0.1859 -0.4420 +11989TIP3 H190590 7.950 4.166 10.900 -1.7997 -0.8244 -1.1233 +11989TIP3 H290591 8.061 4.138 10.801 -0.1989 1.0528 0.0654 +11990TIP3 OH290592 1.873 3.220 10.059 0.3765 0.1736 0.5181 +11990TIP3 H190593 1.836 3.140 10.096 -0.7642 -0.3129 -1.4757 +11990TIP3 H290594 1.824 3.290 10.101 -1.9961 -0.4135 -1.0239 +11991TIP3 OH290595 5.121 8.986 8.194 -0.1213 0.2597 0.0177 +11991TIP3 H190596 5.216 8.997 8.198 0.0669 -0.4803 -1.6009 +11991TIP3 H290597 5.108 8.891 8.194 -1.0678 0.2845 2.8005 +11992TIP3 OH290598 8.734 4.200 9.412 -0.4474 -0.2659 -0.0185 +11992TIP3 H190599 8.709 4.292 9.425 -2.7119 -0.8494 0.2172 +11992TIP3 H290600 8.823 4.195 9.445 0.0710 2.0391 -0.8721 +11993TIP3 OH290601 10.761 2.206 13.304 0.5334 0.2758 0.2954 +11993TIP3 H190602 10.703 2.276 13.273 1.6992 2.0059 1.8436 +11993TIP3 H290603 10.796 2.167 13.223 -0.9393 0.7464 -0.6148 +11994TIP3 OH290604 -0.023 0.401 12.572 0.2947 -0.4859 -0.3959 +11994TIP3 H190605 0.048 0.345 12.604 1.4224 0.3203 -1.4218 +11994TIP3 H290606 0.004 0.426 12.484 -0.1780 1.6538 0.0129 +11995TIP3 OH290607 8.335 10.296 9.258 -0.0562 0.0232 -0.4422 +11995TIP3 H190608 8.366 10.298 9.349 1.1360 3.0476 -0.7942 +11995TIP3 H290609 8.401 10.245 9.211 0.5776 0.3689 0.0520 +11996TIP3 OH290610 1.246 10.683 11.388 -0.5884 -0.3554 0.0575 +11996TIP3 H190611 1.191 10.756 11.415 -1.8653 -1.4557 0.5745 +11996TIP3 H290612 1.187 10.608 11.387 0.6038 -1.3175 -0.8035 +11997TIP3 OH290613 7.854 4.350 9.386 0.2764 -0.7236 -0.0741 +11997TIP3 H190614 7.823 4.437 9.412 2.1962 0.3066 -1.0252 +11997TIP3 H290615 7.784 4.315 9.331 -1.4230 -0.6820 1.9470 +11998TIP3 OH290616 8.454 7.039 10.197 0.1683 -0.1909 -0.3444 +11998TIP3 H190617 8.447 7.114 10.256 1.1008 0.1085 -0.5802 +11998TIP3 H290618 8.496 7.075 10.118 0.9161 -1.0155 -0.3407 +11999TIP3 OH290619 4.070 4.237 10.727 -0.3521 0.5759 0.2520 +11999TIP3 H190620 4.144 4.283 10.687 0.3756 -2.3752 -2.1608 +11999TIP3 H290621 4.018 4.206 10.654 -2.0552 -0.4425 1.8077 +12000TIP3 OH290622 9.116 8.003 11.793 0.3799 0.0979 0.0101 +12000TIP3 H190623 9.171 8.078 11.771 -0.5686 0.0581 -3.0114 +12000TIP3 H290624 9.027 8.031 11.772 -0.0726 -1.5945 -0.4959 +12001TIP3 OH290625 8.763 9.431 10.999 -0.5205 0.3868 -0.3200 +12001TIP3 H190626 8.740 9.420 11.091 1.8282 1.0454 0.4249 +12001TIP3 H290627 8.684 9.466 10.958 -1.5637 0.2308 1.4607 +12002TIP3 OH290628 8.998 9.901 10.150 0.0539 -0.1120 0.2266 +12002TIP3 H190629 8.991 9.963 10.078 0.7549 -0.0828 0.1761 +12002TIP3 H290630 8.935 9.832 10.129 2.4568 -1.8238 -2.1453 +12003TIP3 OH290631 8.846 10.180 7.562 -0.4848 -0.2130 -0.0101 +12003TIP3 H190632 8.844 10.228 7.480 -1.3746 0.0301 0.1368 +12003TIP3 H290633 8.831 10.089 7.537 -0.5435 -0.1691 -0.1359 +12004TIP3 OH290634 4.633 5.556 12.653 0.2758 -0.7040 -0.1678 +12004TIP3 H190635 4.580 5.614 12.598 0.1840 -0.8597 -0.2435 +12004TIP3 H290636 4.636 5.600 12.738 -0.2990 -0.8893 -0.0504 +12005TIP3 OH290637 8.255 5.800 11.825 0.3558 0.1727 -0.1767 +12005TIP3 H190638 8.191 5.736 11.855 -0.4404 1.4118 0.8489 +12005TIP3 H290639 8.340 5.759 11.842 -0.1308 -0.3067 1.1547 +12006TIP3 OH290640 0.118 7.257 13.642 0.2041 0.2161 1.1291 +12006TIP3 H190641 0.049 7.301 13.692 -1.0879 0.9956 -1.1929 +12006TIP3 H290642 0.085 7.255 13.552 1.2262 -3.4502 0.6744 +12007TIP3 OH290643 9.646 2.346 11.506 0.4821 -0.5986 -0.0483 +12007TIP3 H190644 9.679 2.273 11.453 0.9911 -0.8639 0.6176 +12007TIP3 H290645 9.715 2.362 11.570 -0.0684 -0.1971 0.4554 +12008TIP3 OH290646 10.948 4.445 10.830 0.3475 -0.6200 0.1028 +12008TIP3 H190647 10.999 4.410 10.757 -0.8095 -0.1787 -0.9643 +12008TIP3 H290648 11.009 4.448 10.903 2.2146 0.9518 -1.3965 +12009TIP3 OH290649 7.503 1.901 12.370 0.1588 0.2572 0.3128 +12009TIP3 H190650 7.438 1.939 12.311 -0.2011 -2.5243 -1.2431 +12009TIP3 H290651 7.517 1.968 12.437 -1.2686 2.5488 -1.5514 +12010TIP3 OH290652 6.299 4.654 11.308 0.1042 -0.3217 -0.0609 +12010TIP3 H190653 6.237 4.583 11.321 1.5161 -1.4035 1.1278 +12010TIP3 H290654 6.385 4.611 11.305 0.8483 1.1296 -1.4682 +12011TIP3 OH290655 1.817 5.323 9.453 -0.2396 -0.3438 -0.4949 +12011TIP3 H190656 1.855 5.342 9.539 -1.4893 -1.8774 0.4593 +12011TIP3 H290657 1.722 5.323 9.469 -0.5344 0.0701 -2.0551 +12012TIP3 OH290658 5.504 3.574 12.839 1.0380 0.4215 0.6289 +12012TIP3 H190659 5.458 3.640 12.788 -0.1879 -0.7517 0.1526 +12012TIP3 H290660 5.573 3.622 12.884 -0.0443 2.0754 0.6013 +12013TIP3 OH290661 11.487 9.598 12.311 0.1861 0.1319 0.0825 +12013TIP3 H190662 11.548 9.526 12.325 -0.7322 -1.2457 -2.3902 +12013TIP3 H290663 11.520 9.644 12.234 -1.0493 0.2577 -0.4004 +12014TIP3 OH290664 9.481 5.190 9.486 0.1848 -0.7516 -0.5280 +12014TIP3 H190665 9.404 5.245 9.504 0.2044 -0.3996 -1.4471 +12014TIP3 H290666 9.545 5.250 9.448 0.7120 -1.1513 -0.2755 +12015TIP3 OH290667 11.441 7.496 9.006 0.1786 0.3440 -0.4688 +12015TIP3 H190668 11.427 7.547 9.086 1.7005 -1.1440 0.8227 +12015TIP3 H290669 11.354 7.467 8.980 -0.4720 1.8431 -0.0567 +12016TIP3 OH290670 9.021 6.234 10.816 0.2092 -0.2732 0.4094 +12016TIP3 H190671 9.030 6.329 10.824 -1.2747 -0.1586 1.1239 +12016TIP3 H290672 9.057 6.200 10.898 0.3061 -0.2947 0.3583 +12017TIP3 OH290673 3.619 8.852 8.784 -0.5302 0.7604 -0.0634 +12017TIP3 H190674 3.598 8.945 8.780 -1.0108 0.6350 -0.5172 +12017TIP3 H290675 3.551 8.810 8.732 -0.5521 0.1141 0.4777 +12018TIP3 OH290676 11.221 0.963 13.139 0.2475 -0.0794 0.3220 +12018TIP3 H190677 11.247 0.964 13.231 0.7092 1.5587 0.2063 +12018TIP3 H290678 11.133 0.927 13.140 0.2739 -0.1593 1.4030 +12019TIP3 OH290679 5.704 0.464 11.264 -0.3344 0.3891 0.0994 +12019TIP3 H190680 5.648 0.401 11.310 -0.7824 -0.1128 -1.0859 +12019TIP3 H290681 5.661 0.548 11.276 0.7002 0.6603 2.4037 +12020TIP3 OH290682 0.528 7.697 8.863 -0.0805 -0.4878 -0.0385 +12020TIP3 H190683 0.484 7.698 8.948 0.6987 0.7947 0.3826 +12020TIP3 H290684 0.463 7.733 8.802 0.0266 0.5344 0.4178 +12021TIP3 OH290685 9.624 1.368 10.129 -0.7101 0.0646 -0.8208 +12021TIP3 H190686 9.586 1.284 10.103 -1.2452 0.3288 -0.9231 +12021TIP3 H290687 9.660 1.404 10.048 -1.0642 0.2248 -0.9096 +12022TIP3 OH290688 10.480 10.579 9.605 -0.1930 -0.5601 0.0791 +12022TIP3 H190689 10.492 10.674 9.602 -0.4781 -0.4921 0.8796 +12022TIP3 H290690 10.388 10.566 9.585 -0.0399 -0.7127 -0.5548 +12023TIP3 OH290691 7.822 8.458 8.141 0.6349 -0.5742 0.6653 +12023TIP3 H190692 7.880 8.532 8.126 1.0174 -1.0348 -0.2652 +12023TIP3 H290693 7.762 8.487 8.210 0.4642 0.7811 -0.0124 +12024TIP3 OH290694 0.146 9.573 9.451 0.4614 0.6423 -0.7240 +12024TIP3 H190695 0.211 9.511 9.417 1.3981 0.9496 0.4542 +12024TIP3 H290696 0.188 9.613 9.527 -0.7662 1.5268 -0.4821 +12025TIP3 OH290697 9.089 0.303 13.242 -0.1016 -0.5130 -0.2159 +12025TIP3 H190698 8.998 0.316 13.216 -0.5410 -1.7804 0.5964 +12025TIP3 H290699 9.106 0.372 13.306 -0.1738 0.3229 -1.0822 +12026TIP3 OH290700 10.566 2.275 13.754 0.5002 -0.1149 -0.4020 +12026TIP3 H190701 10.548 2.209 13.687 -1.3254 0.9907 -1.0920 +12026TIP3 H290702 10.647 2.316 13.725 0.5176 -0.6373 -1.1424 +12027TIP3 OH290703 8.898 3.078 14.029 1.0340 -0.8472 0.3946 +12027TIP3 H190704 8.850 3.151 13.991 -0.1215 -0.9606 1.5841 +12027TIP3 H290705 8.972 3.119 14.074 1.7985 -0.6348 -1.0009 +12028TIP3 OH290706 5.944 7.094 12.225 -0.1758 -0.2833 0.0869 +12028TIP3 H190707 5.951 7.177 12.177 -1.2663 -0.2905 -0.0957 +12028TIP3 H290708 5.880 7.111 12.294 0.6789 -0.5570 0.9651 +12029TIP3 OH290709 11.459 2.860 15.039 -0.1008 0.2935 -0.2360 +12029TIP3 H190710 11.430 2.775 15.006 -0.4111 0.7632 -1.2260 +12029TIP3 H290711 11.384 2.893 15.088 -0.6199 0.7048 -1.2590 +12030TIP3 OH290712 0.207 6.634 8.792 0.3421 0.0285 -0.1005 +12030TIP3 H190713 0.226 6.592 8.876 0.3641 1.3578 0.5919 +12030TIP3 H290714 0.114 6.656 8.797 -0.1197 -1.5207 -1.2074 +12031TIP3 OH290715 5.694 4.412 11.558 -0.2228 -0.1091 0.0020 +12031TIP3 H190716 5.616 4.366 11.526 0.7188 -0.8214 -1.3437 +12031TIP3 H290717 5.724 4.464 11.483 -0.0077 1.0311 0.8422 +12032TIP3 OH290718 11.185 5.689 9.409 -0.2319 0.2849 -0.3236 +12032TIP3 H190719 11.254 5.711 9.472 -1.3659 -0.6483 1.3141 +12032TIP3 H290720 11.165 5.597 9.426 -1.3588 0.3246 -1.2951 +12033TIP3 OH290721 3.203 3.505 9.935 0.0595 -0.2006 -0.1047 +12033TIP3 H190722 3.230 3.419 9.903 -1.0014 -0.6883 0.2717 +12033TIP3 H290723 3.226 3.565 9.864 1.0094 -0.7564 -0.2794 +12034TIP3 OH290724 7.266 7.441 12.176 0.4988 -0.4389 0.9701 +12034TIP3 H190725 7.171 7.444 12.183 0.3491 0.6914 -0.9494 +12034TIP3 H290726 7.296 7.519 12.223 0.5619 -1.1733 2.1966 +12035TIP3 OH290727 3.140 2.462 11.150 -0.0050 -0.3796 -0.5158 +12035TIP3 H190728 3.047 2.457 11.175 0.6417 -0.6934 2.0643 +12035TIP3 H290729 3.149 2.397 11.081 -1.2863 -1.9994 0.7470 +12036TIP3 OH290730 7.968 1.416 9.773 -0.3261 0.3363 0.2829 +12036TIP3 H190731 7.948 1.351 9.705 -2.3783 1.2544 -0.0792 +12036TIP3 H290732 7.963 1.500 9.727 -1.0024 0.9354 1.4029 +12037TIP3 OH290733 1.195 1.371 8.682 -0.3357 0.3670 -0.2206 +12037TIP3 H190734 1.183 1.376 8.777 1.1882 0.6529 -0.0231 +12037TIP3 H290735 1.245 1.290 8.668 0.3105 0.8402 -0.6829 +12038TIP3 OH290736 9.128 9.840 10.628 0.5872 -0.0101 -0.2045 +12038TIP3 H190737 9.102 9.932 10.627 -0.2288 -0.1920 1.0942 +12038TIP3 H290738 9.219 9.840 10.597 -0.0621 0.9576 -2.3215 +12039TIP3 OH290739 4.862 5.725 11.851 0.2447 -0.0486 -0.5455 +12039TIP3 H190740 4.943 5.675 11.846 -0.2129 -0.9009 0.3419 +12039TIP3 H290741 4.795 5.665 11.820 0.0553 0.9928 -2.2986 +12040TIP3 OH290742 1.660 4.533 13.309 0.6964 0.0524 -0.1671 +12040TIP3 H190743 1.610 4.554 13.388 -0.5572 -0.1901 -0.8705 +12040TIP3 H290744 1.614 4.459 13.271 0.8395 0.6369 -1.5172 +12041TIP3 OH290745 6.683 5.018 14.674 0.2413 0.2168 -0.0565 +12041TIP3 H190746 6.702 5.054 14.587 0.5296 -0.4414 -0.2752 +12041TIP3 H290747 6.682 4.923 14.661 -0.1106 0.1255 0.5840 +12042TIP3 OH290748 4.663 4.352 11.309 0.1703 0.0418 0.2447 +12042TIP3 H190749 4.734 4.371 11.248 -0.0205 -1.3199 -0.4586 +12042TIP3 H290750 4.688 4.396 11.390 1.7977 -0.3461 -0.0075 +12043TIP3 OH290751 9.297 5.068 8.196 0.4362 -0.4583 -0.3628 +12043TIP3 H190752 9.386 5.103 8.192 1.1537 -2.0298 0.8630 +12043TIP3 H290753 9.262 5.083 8.109 2.5724 -1.4730 -1.4776 +12044TIP3 OH290754 5.289 4.203 12.635 -0.8251 0.0233 -0.0775 +12044TIP3 H190755 5.362 4.149 12.662 -1.0697 -0.3747 -0.2031 +12044TIP3 H290756 5.234 4.145 12.583 -1.1069 0.3832 -0.1888 +12045TIP3 OH290757 3.479 11.416 10.266 -0.6493 0.0535 -0.2319 +12045TIP3 H190758 3.500 11.354 10.336 2.8985 0.1231 -1.0393 +12045TIP3 H290759 3.421 11.368 10.207 -0.1887 -1.5177 0.5614 +12046TIP3 OH290760 3.797 8.892 10.475 -0.5431 -0.4251 0.2295 +12046TIP3 H190761 3.879 8.842 10.473 0.4030 1.0783 -1.5339 +12046TIP3 H290762 3.765 8.880 10.564 0.8186 -2.2506 0.5605 +12047TIP3 OH290763 8.812 1.384 10.232 0.0282 0.1785 -0.7769 +12047TIP3 H190764 8.789 1.296 10.202 2.0042 -0.2167 -1.2487 +12047TIP3 H290765 8.902 1.376 10.265 -0.1227 1.8063 0.1594 +12048TIP3 OH290766 11.124 10.221 7.812 -0.1649 -0.2490 0.2970 +12048TIP3 H190767 11.166 10.233 7.897 -1.0376 -0.4184 0.7682 +12048TIP3 H290768 11.097 10.309 7.786 0.1684 -0.1871 0.1577 +12049TIP3 OH290769 5.842 1.606 8.582 0.4106 -0.6295 -0.0148 +12049TIP3 H190770 5.790 1.681 8.610 -0.3663 -0.8450 -0.8416 +12049TIP3 H290771 5.786 1.530 8.598 -0.7583 -0.6544 -3.5448 +12050TIP3 OH290772 0.442 6.661 12.964 0.1236 0.0459 0.2445 +12050TIP3 H190773 0.361 6.621 12.997 -0.6955 0.6916 -0.9152 +12050TIP3 H290774 0.504 6.588 12.963 -0.7919 -0.7675 -0.0275 +12051TIP3 OH290775 2.584 0.771 12.280 0.3625 0.1518 -0.2290 +12051TIP3 H190776 2.531 0.848 12.301 -0.6639 -0.0814 -1.8610 +12051TIP3 H290777 2.649 0.803 12.218 -0.3027 -0.3605 -1.2044 +12052TIP3 OH290778 5.638 6.028 10.584 0.6345 1.0464 0.4511 +12052TIP3 H190779 5.647 6.046 10.491 0.2731 1.3697 0.4764 +12052TIP3 H290780 5.666 5.937 10.594 1.9627 1.4126 0.2411 +12053TIP3 OH290781 2.370 10.654 10.554 -0.2205 0.0843 -0.5720 +12053TIP3 H190782 2.385 10.588 10.621 0.1133 0.5830 -0.1462 +12053TIP3 H290783 2.412 10.619 10.475 1.0952 0.3513 -0.0252 +12054TIP3 OH290784 5.334 2.818 8.722 -0.0802 0.2680 0.0765 +12054TIP3 H190785 5.383 2.784 8.646 -1.1609 -1.7156 0.2124 +12054TIP3 H290786 5.401 2.863 8.774 1.3574 -1.1402 -0.4421 +12055TIP3 OH290787 0.546 4.063 7.853 0.1485 0.4531 -0.0682 +12055TIP3 H190788 0.571 4.147 7.814 0.8428 0.7836 1.0556 +12055TIP3 H290789 0.628 4.012 7.854 0.0735 0.3466 0.7091 +12056TIP3 OH290790 6.754 2.029 8.257 -0.4204 0.1439 -0.1296 +12056TIP3 H190791 6.843 1.997 8.241 0.0582 0.4706 1.6651 +12056TIP3 H290792 6.766 2.123 8.274 -1.0107 0.0580 0.7927 +12057TIP3 OH290793 2.245 1.540 10.825 0.4720 0.3655 -0.0866 +12057TIP3 H190794 2.328 1.528 10.780 0.9162 -2.6099 1.2458 +12057TIP3 H290795 2.269 1.572 10.912 0.2042 0.0885 0.0939 +12058TIP3 OH290796 6.644 3.503 12.397 -0.2224 0.2322 -0.2793 +12058TIP3 H190797 6.707 3.453 12.345 -0.7252 -0.7865 0.0565 +12058TIP3 H290798 6.595 3.436 12.445 1.0268 1.1305 2.4784 +12059TIP3 OH290799 9.871 2.024 9.244 -0.0518 -0.0740 0.4189 +12059TIP3 H190800 9.803 2.092 9.244 0.2601 0.3611 2.9003 +12059TIP3 H290801 9.823 1.941 9.243 -0.4874 0.1821 -0.9924 +12060TIP3 OH290802 8.762 6.325 10.403 -1.4241 0.4727 -0.1604 +12060TIP3 H190803 8.704 6.274 10.459 -2.0400 -1.4416 -2.3921 +12060TIP3 H290804 8.840 6.340 10.457 -0.8645 -3.5143 0.4771 +12061TIP3 OH290805 2.211 3.360 9.017 0.3389 -0.5425 -0.2400 +12061TIP3 H190806 2.219 3.421 8.944 -0.7498 0.6320 0.5945 +12061TIP3 H290807 2.210 3.415 9.095 0.5854 -1.7206 0.6215 +12062TIP3 OH290808 5.009 11.331 10.199 -0.2387 0.1408 0.1318 +12062TIP3 H190809 5.054 11.416 10.199 -1.5551 0.9239 2.6522 +12062TIP3 H290810 5.067 11.273 10.249 0.5869 -0.4854 -1.4608 +12063TIP3 OH290811 5.812 7.140 9.399 -0.3631 -0.1118 0.0633 +12063TIP3 H190812 5.821 7.187 9.317 0.8529 -1.7972 -0.8412 +12063TIP3 H290813 5.892 7.161 9.448 -0.3051 -0.3946 0.0960 +12064TIP3 OH290814 8.458 1.557 14.956 -0.2076 0.2685 0.0779 +12064TIP3 H190815 8.541 1.578 14.999 -0.3610 1.0254 0.0075 +12064TIP3 H290816 8.451 1.620 14.885 -0.1679 -0.6975 -0.8157 +12065TIP3 OH290817 6.225 9.889 13.903 0.2680 -0.6984 0.0573 +12065TIP3 H190818 6.244 9.961 13.844 1.0680 -0.6897 0.3209 +12065TIP3 H290819 6.304 9.878 13.955 -0.1442 -1.2192 0.5951 +12066TIP3 OH290820 9.313 10.799 14.074 -0.4498 -0.5143 0.1346 +12066TIP3 H190821 9.270 10.726 14.031 -0.8304 -0.1395 -0.1320 +12066TIP3 H290822 9.249 10.830 14.138 -1.1009 0.8147 -1.0950 +12067TIP3 OH290823 5.419 7.973 11.804 -0.0976 0.3334 -0.2108 +12067TIP3 H190824 5.396 7.995 11.714 1.1317 0.5769 -0.4917 +12067TIP3 H290825 5.502 8.020 11.819 0.1295 -0.3543 0.7709 +12068TIP3 OH290826 8.714 5.098 8.615 0.3111 0.7584 -0.3626 +12068TIP3 H190827 8.691 5.055 8.532 -1.6381 -1.2990 1.1384 +12068TIP3 H290828 8.810 5.092 8.618 0.2656 -2.8143 -0.7332 +12069TIP3 OH290829 4.650 9.130 10.930 -0.3753 -0.0326 0.4200 +12069TIP3 H190830 4.556 9.124 10.918 -0.3225 0.7123 -0.4815 +12069TIP3 H290831 4.684 9.161 10.845 0.8308 -1.6119 0.2650 +12070TIP3 OH290832 1.174 2.376 11.738 -0.3135 -0.0249 0.0397 +12070TIP3 H190833 1.184 2.450 11.678 1.3214 -0.2045 0.0422 +12070TIP3 H290834 1.084 2.347 11.725 -0.7499 1.4709 -0.5292 +12071TIP3 OH290835 3.077 2.554 9.476 0.0040 0.1041 -0.4663 +12071TIP3 H190836 3.139 2.487 9.504 -2.0199 -1.9711 -0.6463 +12071TIP3 H290837 3.089 2.625 9.538 2.5718 -0.1606 -0.5607 +12072TIP3 OH290838 1.229 5.788 10.456 -0.0754 0.2935 -0.0883 +12072TIP3 H190839 1.211 5.828 10.371 -0.2336 -3.2868 -1.9095 +12072TIP3 H290840 1.318 5.818 10.477 -1.1272 3.6621 0.1167 +12073TIP3 OH290841 11.294 9.241 12.190 0.3259 0.3267 0.2687 +12073TIP3 H190842 11.385 9.244 12.221 0.2302 -1.1178 0.7765 +12073TIP3 H290843 11.273 9.147 12.188 -2.0214 0.6735 2.7952 +12074TIP3 OH290844 8.042 4.129 11.961 -0.5570 -0.2295 0.6202 +12074TIP3 H190845 8.131 4.154 11.939 -0.5018 -1.2692 -0.4784 +12074TIP3 H290846 7.993 4.211 11.963 0.5538 0.4435 2.0490 +12075TIP3 OH290847 11.086 3.631 10.673 -0.7089 -0.6047 -0.5344 +12075TIP3 H190848 11.159 3.671 10.625 0.2917 -1.8266 -0.0578 +12075TIP3 H290849 11.049 3.568 10.612 -1.4889 0.1066 -0.8253 +12076TIP3 OH290850 10.235 1.404 14.258 -0.0854 0.5657 0.1542 +12076TIP3 H190851 10.145 1.436 14.266 -0.5067 -0.7786 1.0909 +12076TIP3 H290852 10.286 1.465 14.312 -0.6691 0.4400 0.8636 +12077TIP3 OH290853 5.295 11.342 9.191 -0.2133 -0.0296 0.1183 +12077TIP3 H190854 5.264 11.430 9.168 -0.2582 -0.2707 -0.8081 +12077TIP3 H290855 5.315 11.301 9.106 -2.3489 -1.7028 0.3480 +12078TIP3 OH290856 2.585 9.372 9.431 -0.2658 -0.0405 0.3173 +12078TIP3 H190857 2.659 9.404 9.483 -0.1336 -1.6176 1.1382 +12078TIP3 H290858 2.625 9.312 9.367 -0.8599 -1.3353 1.1223 +12079TIP3 OH290859 9.899 10.249 14.577 -0.1306 0.1607 -0.1741 +12079TIP3 H190860 9.930 10.268 14.666 1.7232 0.7292 -0.8980 +12079TIP3 H290861 9.925 10.159 14.561 -0.9662 -0.1264 0.0436 +12080TIP3 OH290862 11.058 4.535 13.204 -0.0139 0.2893 0.1354 +12080TIP3 H190863 11.118 4.469 13.239 0.9418 2.0997 2.1120 +12080TIP3 H290864 10.971 4.497 13.218 0.5332 -1.7754 -1.5084 +12081TIP3 OH290865 3.009 7.302 12.521 0.0691 -0.1548 0.2338 +12081TIP3 H190866 2.973 7.367 12.461 -1.9828 -1.2192 0.2126 +12081TIP3 H290867 3.070 7.251 12.468 0.8025 0.9953 -0.0478 +12082TIP3 OH290868 0.490 1.121 7.863 -0.1641 0.1872 -0.0570 +12082TIP3 H190869 0.471 1.175 7.941 -0.9116 -0.3648 0.1566 +12082TIP3 H290870 0.499 1.185 7.792 1.4815 0.7672 0.6413 +12083TIP3 OH290871 7.530 10.715 7.300 -0.0854 0.3256 -0.6368 +12083TIP3 H190872 7.533 10.772 7.223 -0.7662 0.0765 -0.8567 +12083TIP3 H290873 7.492 10.633 7.268 4.0493 -1.6507 -1.1732 +12084TIP3 OH290874 7.732 6.082 7.692 0.5399 0.3011 -0.7152 +12084TIP3 H190875 7.791 6.043 7.757 1.1814 -1.0628 -2.0621 +12084TIP3 H290876 7.749 6.176 7.697 -0.4059 0.4218 2.0046 +12085TIP3 OH290877 9.707 8.685 13.393 -0.0674 0.0163 -0.5558 +12085TIP3 H190878 9.767 8.614 13.417 0.5118 1.1549 1.6051 +12085TIP3 H290879 9.620 8.646 13.400 0.2847 -1.0787 -1.7157 +12086TIP3 OH290880 6.958 6.127 13.102 -0.5614 -0.0707 0.1473 +12086TIP3 H190881 6.976 6.036 13.079 0.0948 -0.0065 0.3719 +12086TIP3 H290882 6.890 6.122 13.169 -1.6931 -0.3093 -0.9933 +12087TIP3 OH290883 3.492 8.865 14.383 -0.0253 0.0304 -0.1361 +12087TIP3 H190884 3.520 8.782 14.344 0.0535 0.6436 -1.3969 +12087TIP3 H290885 3.430 8.902 14.320 0.4568 1.2630 0.0887 +12088TIP3 OH290886 4.878 1.651 13.721 0.2354 -0.2121 -0.2445 +12088TIP3 H190887 4.908 1.644 13.812 1.3350 -1.5667 -0.6702 +12088TIP3 H290888 4.849 1.562 13.699 1.5585 -0.3143 -1.7208 +12089TIP3 OH290889 8.419 5.648 12.466 -0.0743 -0.5084 0.6529 +12089TIP3 H190890 8.495 5.681 12.418 -0.7157 1.2403 0.7422 +12089TIP3 H290891 8.381 5.581 12.409 1.4782 -1.3628 0.5869 +12090TIP3 OH290892 8.175 5.580 10.844 0.2626 -0.8943 0.1711 +12090TIP3 H190893 8.217 5.505 10.886 0.5728 -0.4457 0.6760 +12090TIP3 H290894 8.235 5.604 10.773 0.4922 -0.7045 0.4323 +12091TIP3 OH290895 5.822 0.533 12.913 0.2070 -0.8446 0.1120 +12091TIP3 H190896 5.749 0.474 12.933 0.2652 -0.7204 0.7137 +12091TIP3 H290897 5.876 0.532 12.992 -0.1811 0.6023 0.4233 +12092TIP3 OH290898 3.290 11.263 9.264 -0.0406 0.3061 0.1174 +12092TIP3 H190899 3.273 11.169 9.267 -1.0139 0.4159 -1.1673 +12092TIP3 H290900 3.322 11.278 9.175 -0.6454 1.3042 0.0591 +12093TIP3 OH290901 6.302 5.414 16.110 -0.1372 0.2646 0.3415 +12093TIP3 H190902 6.308 5.504 16.141 2.2748 -0.0082 0.8064 +12093TIP3 H290903 6.390 5.393 16.078 -0.4202 -2.1951 0.9892 +12094TIP3 OH290904 10.254 4.803 13.193 0.2054 -0.4640 -0.1661 +12094TIP3 H190905 10.303 4.737 13.243 -0.5389 0.0404 1.2590 +12094TIP3 H290906 10.165 4.769 13.188 -0.2672 0.5774 0.8784 +12095TIP3 OH290907 4.654 3.157 11.345 0.0839 0.6982 -1.0515 +12095TIP3 H190908 4.689 3.242 11.318 0.9433 -0.2088 -2.9917 +12095TIP3 H290909 4.724 3.118 11.398 -0.1302 1.0076 -0.5357 +12096TIP3 OH290910 3.403 7.773 9.627 -0.4743 -0.0110 -0.0183 +12096TIP3 H190911 3.356 7.782 9.544 -1.0250 1.2728 0.4144 +12096TIP3 H290912 3.339 7.795 9.694 0.0500 -0.7477 0.7456 +12097TIP3 OH290913 6.405 2.911 0.314 -0.2442 -0.0115 -0.1074 +12097TIP3 H190914 6.349 2.987 0.332 0.1316 0.3779 -0.5492 +12097TIP3 H290915 6.466 2.941 0.246 1.1419 -0.1029 1.0299 +12098TIP3 OH290916 9.410 1.232 9.664 0.3001 -0.0542 -0.0810 +12098TIP3 H190917 9.401 1.163 9.599 0.4868 -0.1871 0.0332 +12098TIP3 H290918 9.502 1.229 9.690 0.1573 -0.2122 0.4182 +12099TIP3 OH290919 10.571 5.622 13.128 -0.0006 0.3057 0.1533 +12099TIP3 H190920 10.531 5.542 13.094 -1.7565 1.4503 -0.6238 +12099TIP3 H290921 10.665 5.607 13.122 -0.1942 -2.7057 2.4520 +12100TIP3 OH290922 6.591 6.049 13.675 -0.0823 -0.3945 0.3002 +12100TIP3 H190923 6.590 6.076 13.583 -0.1776 -1.4952 -0.0364 +12100TIP3 H290924 6.499 6.043 13.699 -0.0614 0.9333 0.8064 +12101TIP3 OH290925 8.127 5.439 9.675 0.0818 -0.0177 0.0388 +12101TIP3 H190926 8.184 5.375 9.634 1.5447 1.3060 -0.0482 +12101TIP3 H290927 8.125 5.414 9.768 1.2612 0.2347 0.1427 +12102TIP3 OH290928 5.886 1.629 7.776 -0.1829 -0.0527 0.2092 +12102TIP3 H190929 5.858 1.627 7.868 -2.0155 0.2870 -0.3017 +12102TIP3 H290930 5.882 1.722 7.752 0.0965 -0.1629 -0.2806 +12103TIP3 OH290931 7.171 6.021 19.397 0.1660 -0.1074 0.0097 +12103TIP3 H190932 7.260 5.993 19.417 0.5301 1.2898 0.4604 +12103TIP3 H290933 7.162 6.006 19.302 1.2486 0.6628 -0.2355 +12104TIP3 OH290934 10.355 7.587 8.039 -0.3654 0.0519 -0.0735 +12104TIP3 H190935 10.382 7.629 8.121 -1.5103 1.7571 -0.5032 +12104TIP3 H290936 10.264 7.563 8.054 -0.6509 0.5919 -0.9248 +12105TIP3 OH290937 5.648 11.418 10.121 0.1703 0.5210 0.1940 +12105TIP3 H190938 5.564 11.403 10.164 -0.2160 -0.8907 -0.9846 +12105TIP3 H290939 5.638 11.501 10.076 -0.6213 0.3218 -0.0040 +12106TIP3 OH290940 4.848 11.452 7.633 0.0092 -0.2320 0.1677 +12106TIP3 H190941 4.868 11.475 7.542 0.6718 -1.1937 0.0552 +12106TIP3 H290942 4.872 11.529 7.684 2.8726 -0.8424 -0.1028 +12107TIP3 OH290943 8.914 9.992 11.632 -0.2240 -0.1794 -0.0258 +12107TIP3 H190944 8.860 9.963 11.559 0.9923 -2.1460 -0.2043 +12107TIP3 H290945 8.883 9.942 11.707 1.5668 -1.7140 -0.2270 +12108TIP3 OH290946 0.464 1.773 12.339 -0.1614 -0.3073 0.1602 +12108TIP3 H190947 0.477 1.771 12.434 -0.1949 0.1321 0.1766 +12108TIP3 H290948 0.399 1.842 12.325 1.3850 1.1252 -0.3400 +12109TIP3 OH290949 5.595 8.409 10.938 -0.2194 -0.4598 0.1758 +12109TIP3 H190950 5.525 8.475 10.934 1.0119 0.9027 0.2476 +12109TIP3 H290951 5.618 8.393 10.846 1.4346 1.4413 0.1860 +12110TIP3 OH290952 1.405 9.108 13.564 0.4831 0.1317 0.6098 +12110TIP3 H190953 1.325 9.071 13.526 0.7735 0.8734 -0.7819 +12110TIP3 H290954 1.468 9.109 13.492 1.1518 1.3177 1.1824 +12111TIP3 OH290955 7.749 5.764 14.593 -0.7424 0.8060 -0.5083 +12111TIP3 H190956 7.798 5.797 14.518 -1.5170 1.3114 -0.8038 +12111TIP3 H290957 7.795 5.800 14.669 0.8633 -0.8163 -0.6488 +12112TIP3 OH290958 0.295 9.787 12.042 -0.0973 -0.0352 0.2812 +12112TIP3 H190959 0.237 9.766 11.969 -1.7650 -0.1354 1.5637 +12112TIP3 H290960 0.302 9.705 12.091 0.8065 0.0912 0.3890 +12113TIP3 OH290961 5.308 2.826 21.366 -0.4645 -0.2981 0.2006 +12113TIP3 H190962 5.327 2.892 21.433 -2.9405 -0.3625 1.0863 +12113TIP3 H290963 5.308 2.743 21.414 -0.8879 -0.5016 -0.1391 +12114TIP3 OH290964 7.674 3.099 11.338 -0.0630 -0.4470 0.9005 +12114TIP3 H190965 7.697 3.192 11.339 0.5055 -0.5873 1.0898 +12114TIP3 H290966 7.753 3.054 11.365 0.0518 -1.0698 -0.3854 +12115TIP3 OH290967 1.555 3.136 11.293 -0.4515 -0.3436 -0.0661 +12115TIP3 H190968 1.564 3.210 11.233 0.3892 -0.7652 -0.4757 +12115TIP3 H290969 1.533 3.062 11.237 0.0590 -0.6860 0.1810 +12116TIP3 OH290970 8.465 7.642 7.190 -0.2756 -0.3746 0.4498 +12116TIP3 H190971 8.477 7.737 7.187 -1.5769 -0.2056 -2.0930 +12116TIP3 H290972 8.382 7.627 7.145 1.0038 -2.8333 -1.3406 +12117TIP3 OH290973 7.145 8.221 10.444 0.1429 -0.2858 0.3373 +12117TIP3 H190974 7.138 8.128 10.421 0.6764 -0.6778 1.6594 +12117TIP3 H290975 7.117 8.267 10.365 3.8217 -1.4866 -1.9636 +12118TIP3 OH290976 7.306 4.705 10.429 -0.6622 0.2623 0.3666 +12118TIP3 H190977 7.237 4.678 10.368 -1.1755 -1.2270 1.5505 +12118TIP3 H290978 7.267 4.779 10.476 -1.2377 -0.1824 0.6094 +12119TIP3 OH290979 2.146 7.511 9.817 0.2637 0.2771 0.4660 +12119TIP3 H190980 2.177 7.597 9.791 0.2098 1.1453 2.9753 +12119TIP3 H290981 2.225 7.456 9.818 0.3171 0.2875 -1.0024 +12120TIP3 OH290982 7.446 2.590 12.786 0.3023 -0.2052 -0.0626 +12120TIP3 H190983 7.504 2.643 12.841 0.0474 -1.0235 1.0244 +12120TIP3 H290984 7.393 2.655 12.739 1.2179 0.5265 -0.1219 +12121TIP3 OH290985 5.594 8.116 9.479 -0.0544 0.3109 -0.0779 +12121TIP3 H190986 5.646 8.194 9.499 -0.0097 -0.1087 1.5634 +12121TIP3 H290987 5.643 8.043 9.517 -1.0966 -0.2632 0.2111 +12122TIP3 OH290988 10.075 8.866 8.023 0.6829 -0.4792 -0.3486 +12122TIP3 H190989 10.151 8.832 7.977 1.4990 -0.3683 0.8850 +12122TIP3 H290990 10.011 8.883 7.954 1.5949 -1.0161 -1.3533 +12123TIP3 OH290991 10.335 5.601 14.788 0.3817 -0.1765 -0.3451 +12123TIP3 H190992 10.274 5.531 14.811 -0.9662 0.9758 -0.3586 +12123TIP3 H290993 10.306 5.677 14.838 0.9913 0.7601 -1.3633 +12124TIP3 OH290994 6.435 3.465 10.688 -0.4182 -0.7991 -0.0482 +12124TIP3 H190995 6.352 3.513 10.695 -0.4921 -0.9063 -0.1915 +12124TIP3 H290996 6.453 3.461 10.594 -0.1023 -0.5249 0.0011 +12125TIP3 OH290997 0.907 0.299 10.926 -0.0757 0.1228 -0.0889 +12125TIP3 H190998 0.872 0.294 10.837 1.7077 0.7624 -0.8695 +12125TIP3 H290999 0.902 0.392 10.948 0.1212 0.0629 0.2106 +12126TIP3 OH291000 5.891 9.612 12.808 0.5041 -0.1254 -0.1567 +12126TIP3 H191001 5.828 9.673 12.769 0.4477 1.0965 1.7355 +12126TIP3 H291002 5.920 9.558 12.734 0.3411 1.9885 -1.8930 +12127TIP3 OH291003 10.757 4.326 10.670 -0.0321 -0.4129 -0.2549 +12127TIP3 H191004 10.680 4.383 10.661 -0.6635 -0.8476 1.9364 +12127TIP3 H291005 10.822 4.381 10.715 0.7294 -0.2838 -1.4552 +12128TIP3 OH291006 3.115 9.993 10.002 -0.3828 -0.4225 -0.3784 +12128TIP3 H191007 3.107 9.981 9.907 1.3642 0.0024 -0.6240 +12128TIP3 H291008 3.071 9.917 10.039 -1.2785 -0.4893 -1.5190 +12129TIP3 OH291009 7.360 10.731 14.714 0.1698 0.3065 0.8188 +12129TIP3 H191010 7.305 10.672 14.766 -0.8482 -1.0215 -1.6163 +12129TIP3 H291011 7.395 10.793 14.778 -1.6835 -0.6858 2.9361 +12130TIP3 OH291012 2.555 4.927 13.427 -0.5024 0.3231 -0.0159 +12130TIP3 H191013 2.611 4.981 13.482 -1.8747 0.7812 1.0112 +12130TIP3 H291014 2.595 4.840 13.429 1.1467 1.0242 -0.8233 +12131TIP3 OH291015 8.710 6.665 10.542 0.0365 0.2044 -0.2849 +12131TIP3 H191016 8.665 6.724 10.482 0.5856 0.9569 0.0153 +12131TIP3 H291017 8.710 6.712 10.626 -0.4705 -0.7057 0.2354 +12132TIP3 OH291018 11.032 4.820 8.185 0.4022 -0.0968 -0.2408 +12132TIP3 H191019 11.025 4.784 8.097 2.0122 0.2959 -0.5601 +12132TIP3 H291020 11.024 4.744 8.243 -0.7862 -0.3396 -0.6994 +12133TIP3 OH291021 7.558 10.588 15.187 0.4732 0.1878 -0.0229 +12133TIP3 H191022 7.521 10.602 15.274 0.1355 0.2788 -0.1780 +12133TIP3 H291023 7.572 10.494 15.182 -0.5104 0.0386 -0.2584 +12134TIP3 OH291024 9.093 8.490 7.652 0.1579 0.7323 -0.0868 +12134TIP3 H191025 9.187 8.504 7.644 0.4035 -0.3005 0.6950 +12134TIP3 H291026 9.058 8.509 7.565 1.2657 -0.0969 -0.7465 +12135TIP3 OH291027 4.463 5.218 10.494 0.3119 0.7837 -0.1977 +12135TIP3 H191028 4.419 5.251 10.416 0.1642 -1.0071 -0.9227 +12135TIP3 H291029 4.492 5.130 10.470 0.7316 0.3865 1.5950 +12136TIP3 OH291030 4.266 0.473 10.682 -0.1121 0.4804 0.0952 +12136TIP3 H191031 4.176 0.482 10.651 0.1446 -1.3359 -1.3169 +12136TIP3 H291032 4.289 0.382 10.664 2.1595 1.0151 -0.0301 +12137TIP3 OH291033 9.246 2.129 10.805 -0.6134 0.4044 -0.2533 +12137TIP3 H191034 9.294 2.211 10.809 0.1220 -0.0524 0.4968 +12137TIP3 H291035 9.312 2.061 10.819 -0.9143 -0.4236 -2.4239 +12138TIP3 OH291036 0.213 4.181 11.906 0.1182 0.0850 -0.5996 +12138TIP3 H191037 0.266 4.255 11.935 0.3937 -0.2649 -0.2039 +12138TIP3 H291038 0.148 4.170 11.975 1.3396 -1.3336 0.3950 +12139TIP3 OH291039 7.360 9.979 9.770 -0.3396 0.4150 0.2155 +12139TIP3 H191040 7.298 9.920 9.813 -1.1165 1.6199 0.7743 +12139TIP3 H291041 7.375 9.939 9.684 -2.3060 0.3848 -0.1419 +12140TIP3 OH291042 4.685 9.188 9.881 0.1967 -0.1529 0.2091 +12140TIP3 H191043 4.771 9.223 9.855 0.8129 -1.6260 0.2020 +12140TIP3 H291044 4.667 9.229 9.965 1.8825 -1.3767 1.2218 +12141TIP3 OH291045 3.093 6.145 13.703 -0.4414 0.6310 -0.2570 +12141TIP3 H191046 3.092 6.156 13.607 0.5686 0.3068 -0.3195 +12141TIP3 H291047 3.185 6.128 13.723 -0.9845 -1.7943 0.5013 +12142TIP3 OH291048 7.519 5.753 12.355 0.2152 -0.1727 -0.1945 +12142TIP3 H191049 7.521 5.849 12.366 0.8971 -0.2617 0.6422 +12142TIP3 H291050 7.431 5.728 12.379 0.0645 0.2332 -0.3035 +12143TIP3 OH291051 4.430 10.050 13.084 0.0383 -0.3186 -0.8152 +12143TIP3 H191052 4.492 9.983 13.114 -0.4247 -0.0396 0.8277 +12143TIP3 H291053 4.358 10.046 13.147 -1.1153 0.1130 -2.0637 +12144TIP3 OH291054 8.763 1.681 9.676 -0.1674 -0.4206 0.3629 +12144TIP3 H191055 8.730 1.764 9.711 2.0452 0.7281 -0.0869 +12144TIP3 H291056 8.807 1.706 9.594 1.2195 -1.9048 0.6148 +12145TIP3 OH291057 8.650 3.150 12.515 -0.1232 -0.7993 -0.2393 +12145TIP3 H191058 8.582 3.109 12.462 -0.0232 0.8458 -1.7908 +12145TIP3 H291059 8.729 3.144 12.460 0.3475 -0.3681 0.3811 +12146TIP3 OH291060 11.328 3.946 12.190 0.2295 -0.4181 0.0684 +12146TIP3 H191061 11.358 3.858 12.166 -0.7464 -0.3092 -1.6674 +12146TIP3 H291062 11.355 3.956 12.281 1.2092 -2.1431 0.0062 +12147TIP3 OH291063 7.459 4.707 12.418 0.7408 0.5333 0.5489 +12147TIP3 H191064 7.407 4.637 12.379 0.4206 0.6456 0.7712 +12147TIP3 H291065 7.488 4.671 12.502 0.9164 0.5190 0.4830 +12148TIP3 OH291066 5.471 10.160 10.048 0.2311 -0.1612 0.5491 +12148TIP3 H191067 5.434 10.248 10.037 1.1324 0.0843 -0.6389 +12148TIP3 H291068 5.562 10.175 10.073 -0.1778 -0.7726 2.5950 +12149TIP3 OH291069 3.558 7.426 13.018 0.1217 -0.2753 -0.6678 +12149TIP3 H191070 3.645 7.388 13.028 0.0516 -1.0903 -2.7314 +12149TIP3 H291071 3.546 7.434 12.923 -2.3759 -0.9291 -0.4625 +12150TIP3 OH291072 1.882 1.921 12.664 -0.0490 -0.1764 0.1695 +12150TIP3 H191073 1.833 1.865 12.604 -0.2956 0.0820 0.1231 +12150TIP3 H291074 1.956 1.868 12.692 0.8973 0.1814 -1.4963 +12151TIP3 OH291075 8.059 7.801 9.636 0.1597 -0.1579 0.3812 +12151TIP3 H191076 8.100 7.888 9.638 0.6021 -0.3757 0.8620 +12151TIP3 H291077 7.985 7.808 9.697 -0.4863 0.2101 -0.4242 +12152TIP3 OH291078 7.213 7.882 13.758 0.0828 0.7411 -0.1465 +12152TIP3 H191079 7.303 7.898 13.785 0.9147 -0.7465 -1.7643 +12152TIP3 H291080 7.160 7.899 13.836 2.1088 -1.7151 1.9508 +12153TIP3 OH291081 11.128 4.102 12.072 -0.2042 0.2729 -0.0396 +12153TIP3 H191082 11.038 4.081 12.096 -0.3436 0.5844 -0.2881 +12153TIP3 H291083 11.180 4.035 12.115 -0.5429 0.1856 0.2377 +12154TIP3 OH291084 1.508 11.357 13.783 -0.2026 0.4037 -0.3228 +12154TIP3 H191085 1.592 11.312 13.787 -1.0893 -1.3664 -0.4908 +12154TIP3 H291086 1.475 11.340 13.695 -0.3230 1.9215 -0.6032 +12155TIP3 OH291087 10.951 9.206 14.071 0.2062 -0.1900 -0.1649 +12155TIP3 H191088 11.004 9.224 13.993 1.0365 -0.7575 0.2564 +12155TIP3 H291089 10.874 9.261 14.060 0.8868 0.6739 -0.7827 +12156TIP3 OH291090 8.979 0.798 13.977 0.0314 -0.5172 -0.0801 +12156TIP3 H191091 8.972 0.719 13.924 1.8911 -0.4104 -0.5530 +12156TIP3 H291092 9.048 0.778 14.041 -0.0399 0.4465 0.3136 +12157TIP3 OH291093 5.473 5.129 9.230 -0.5764 -0.7052 0.5955 +12157TIP3 H191094 5.467 5.152 9.137 0.5634 -0.7229 0.5035 +12157TIP3 H291095 5.479 5.033 9.231 1.0971 -0.6395 0.5466 +12158TIP3 OH291096 11.096 5.025 13.124 0.0649 0.2243 -0.1436 +12158TIP3 H191097 11.190 5.037 13.117 -0.0763 1.3728 -0.2602 +12158TIP3 H291098 11.086 4.951 13.184 1.0233 0.7009 0.6305 +12159TIP3 OH291099 1.367 0.500 10.480 -0.0983 -0.2177 0.1636 +12159TIP3 H191100 1.417 0.544 10.549 1.4654 1.3573 -1.8461 +12159TIP3 H291101 1.432 0.453 10.429 -1.4213 -2.7270 0.6082 +12160TIP3 OH291102 3.860 6.118 15.140 0.5096 0.3750 -0.1111 +12160TIP3 H191103 3.806 6.041 15.128 0.1771 0.6327 -0.2766 +12160TIP3 H291104 3.950 6.085 15.141 0.3958 0.0507 -0.7101 +12161TIP3 OH291105 4.012 3.184 7.922 0.2157 0.1174 -0.4313 +12161TIP3 H191106 4.093 3.155 7.880 -0.9073 -0.0892 -2.5723 +12161TIP3 H291107 3.945 3.122 7.891 -0.8628 0.5480 0.9298 +12162TIP3 OH291108 2.505 2.855 8.188 0.8884 -0.4571 1.1555 +12162TIP3 H191109 2.483 2.770 8.151 -0.0811 -0.0868 0.8675 +12162TIP3 H291110 2.568 2.893 8.127 -0.6647 0.1329 -0.1364 +12163TIP3 OH291111 0.971 2.891 7.869 -0.2932 -0.1475 0.3492 +12163TIP3 H191112 0.879 2.899 7.843 -0.1561 -1.3179 -0.5885 +12163TIP3 H291113 0.980 2.801 7.899 0.2797 0.3107 1.6082 +12164TIP3 OH291114 8.320 7.845 14.681 -0.2508 0.1085 0.1181 +12164TIP3 H191115 8.231 7.822 14.709 -0.7246 1.0162 -0.5864 +12164TIP3 H291116 8.314 7.938 14.657 0.4321 -0.2940 -1.7545 +12165TIP3 OH291117 2.047 9.008 10.493 -0.1003 0.2389 0.6565 +12165TIP3 H191118 2.012 9.000 10.582 2.2999 1.4367 1.8322 +12165TIP3 H291119 2.129 8.957 10.495 -1.1741 -1.7682 -1.6732 +12166TIP3 OH291120 3.912 10.195 8.968 0.6996 0.3152 0.0804 +12166TIP3 H191121 3.986 10.234 8.923 0.0487 -1.3021 -2.6321 +12166TIP3 H291122 3.947 10.114 9.006 0.2972 -0.7640 -1.7229 +12167TIP3 OH291123 7.905 0.631 8.391 0.0674 -0.1864 0.2590 +12167TIP3 H191124 7.809 0.622 8.389 0.0820 -0.3226 0.1792 +12167TIP3 H291125 7.933 0.599 8.305 0.1239 0.5548 -0.0053 +12168TIP3 OH291126 2.901 0.666 11.583 0.1894 -0.2783 0.3892 +12168TIP3 H191127 2.887 0.582 11.626 -0.3463 -0.5759 -0.3401 +12168TIP3 H291128 2.813 0.697 11.562 0.4122 0.1215 0.0190 +12169TIP3 OH291129 1.583 3.357 9.482 0.2405 0.0062 0.0770 +12169TIP3 H191130 1.565 3.394 9.395 -0.4750 -0.2838 0.0940 +12169TIP3 H291131 1.550 3.423 9.543 0.5216 0.1006 0.1285 +12170TIP3 OH291132 1.385 8.422 11.737 -0.3431 -0.1018 -0.0171 +12170TIP3 H191133 1.355 8.500 11.783 0.9208 0.1967 0.3176 +12170TIP3 H291134 1.443 8.378 11.799 2.5274 1.0177 -1.7391 +12171TIP3 OH291135 7.804 1.180 11.298 -0.1226 0.4478 -0.1699 +12171TIP3 H191136 7.845 1.266 11.302 -0.5195 0.6530 -0.5188 +12171TIP3 H291137 7.711 1.197 11.310 -0.2363 0.0935 -0.5372 +12172TIP3 OH291138 8.749 3.270 10.733 -0.0249 -0.5475 -0.2426 +12172TIP3 H191139 8.781 3.196 10.681 0.7251 -0.9417 0.7435 +12172TIP3 H291140 8.826 3.327 10.743 -1.0377 1.4567 -2.6924 +12173TIP3 OH291141 0.683 9.624 8.875 0.0042 0.3871 -0.3596 +12173TIP3 H191142 0.758 9.566 8.865 -0.8730 -1.2519 1.8269 +12173TIP3 H291143 0.620 9.594 8.809 0.3727 0.2969 -0.6761 +12174TIP3 OH291144 8.804 0.547 10.696 0.4651 -0.4183 -0.3445 +12174TIP3 H191145 8.806 0.478 10.629 1.3220 -3.1588 2.2851 +12174TIP3 H291146 8.889 0.591 10.688 0.2628 -0.2035 -1.4854 +12175TIP3 OH291147 4.824 3.896 8.690 0.0883 -0.8588 0.1438 +12175TIP3 H191148 4.785 3.923 8.774 0.5516 -1.8092 0.6776 +12175TIP3 H291149 4.918 3.912 8.702 0.0910 -0.4228 -0.4282 +12176TIP3 OH291150 0.091 9.010 10.976 -0.0932 0.0073 -0.4061 +12176TIP3 H191151 0.025 9.006 11.045 0.7775 1.0718 0.5217 +12176TIP3 H291152 0.150 9.081 11.002 0.9976 -0.4126 -1.5854 +12177TIP3 OH291153 9.061 6.731 14.223 -0.1000 0.1333 -0.4691 +12177TIP3 H191154 9.129 6.669 14.195 -0.8893 -1.0895 0.2496 +12177TIP3 H291155 9.106 6.789 14.284 0.7256 0.4841 -1.3781 +12178TIP3 OH291156 3.142 9.567 14.074 0.5247 -0.4711 0.2217 +12178TIP3 H191157 3.100 9.646 14.109 0.5966 0.1888 -1.1200 +12178TIP3 H291158 3.212 9.547 14.136 -0.1434 -0.0799 1.1179 +12179TIP3 OH291159 1.673 6.427 12.347 0.2495 -0.4376 -0.2220 +12179TIP3 H191160 1.638 6.447 12.434 2.1689 -0.8308 0.6976 +12179TIP3 H291161 1.598 6.396 12.297 -0.8655 -0.4171 1.3719 +12180TIP3 OH291162 10.628 1.577 9.832 0.0363 -0.2652 -0.0739 +12180TIP3 H191163 10.574 1.623 9.767 0.2076 -1.0148 -0.7588 +12180TIP3 H291164 10.650 1.494 9.790 2.1596 0.2224 -0.0188 +12181TIP3 OH291165 2.825 9.430 10.527 0.4351 0.0953 0.0738 +12181TIP3 H191166 2.873 9.511 10.545 -1.4037 1.4110 -0.6681 +12181TIP3 H291167 2.775 9.414 10.606 0.7241 -0.2918 0.1837 +12182TIP3 OH291168 4.233 5.709 14.716 -0.1986 0.1807 -0.7448 +12182TIP3 H191169 4.320 5.747 14.703 0.0741 0.3764 1.3415 +12182TIP3 H291170 4.237 5.624 14.672 1.1025 0.1241 -0.5560 +12183TIP3 OH291171 11.377 4.772 13.153 -0.3033 0.2172 -0.0288 +12183TIP3 H191172 11.402 4.687 13.189 1.1511 0.0228 -1.3911 +12183TIP3 H291173 11.306 4.752 13.092 -0.8505 0.1738 0.6124 +12184TIP3 OH291174 1.761 8.117 9.064 -0.5388 -0.3652 0.2557 +12184TIP3 H191175 1.807 8.158 9.138 -0.1885 1.1746 -0.7673 +12184TIP3 H291176 1.700 8.055 9.105 0.5875 -0.5348 1.7638 +12185TIP3 OH291177 9.040 4.972 11.519 -0.0688 -0.0127 -0.7083 +12185TIP3 H191178 9.001 5.010 11.598 -0.4327 -1.5041 -0.1389 +12185TIP3 H291179 9.125 5.016 11.511 -0.1011 0.2950 0.4154 +12186TIP3 OH291180 0.336 3.816 12.495 0.2674 -0.2201 -0.5045 +12186TIP3 H191181 0.387 3.844 12.571 -0.5893 -2.3593 0.9523 +12186TIP3 H291182 0.364 3.726 12.479 -0.9041 -0.4209 -1.5602 +12187TIP3 OH291183 6.699 3.669 9.066 0.0821 -0.0847 0.1374 +12187TIP3 H191184 6.742 3.632 8.989 -0.4795 0.0762 -0.2632 +12187TIP3 H291185 6.766 3.667 9.134 0.9960 0.9451 -0.6985 +12188TIP3 OH291186 0.217 3.604 11.999 -1.0499 -0.4560 0.5353 +12188TIP3 H191187 0.268 3.545 11.942 -0.3962 1.4008 -0.9116 +12188TIP3 H291188 0.225 3.566 12.086 0.8551 -1.5336 -0.0479 +12189TIP3 OH291189 5.507 10.414 10.814 -0.1749 -0.4504 -0.3614 +12189TIP3 H191190 5.504 10.319 10.827 -1.9583 -0.2771 0.7580 +12189TIP3 H291191 5.434 10.448 10.866 0.6766 1.5846 -0.4048 +12190TIP3 OH291192 0.786 6.939 8.531 -0.0878 -0.2008 -0.5794 +12190TIP3 H191193 0.870 6.907 8.565 0.1242 0.9298 0.0554 +12190TIP3 H291194 0.735 6.861 8.513 0.2190 -0.9024 1.3356 +12191TIP3 OH291195 0.165 10.436 10.826 0.1857 -0.0592 -0.2271 +12191TIP3 H191196 0.255 10.405 10.816 0.3089 0.9513 -3.3337 +12191TIP3 H291197 0.174 10.529 10.845 -0.2369 -0.3609 1.5933 +12192TIP3 OH291198 6.691 9.325 10.628 -0.1820 0.7572 0.4136 +12192TIP3 H191199 6.756 9.257 10.645 -1.4744 -1.0590 -1.3556 +12192TIP3 H291200 6.672 9.362 10.714 1.4778 -0.2411 1.2772 +12193TIP3 OH291201 8.541 0.838 12.845 0.1842 -0.4827 -0.6298 +12193TIP3 H191202 8.606 0.801 12.905 -0.2453 1.2040 0.9682 +12193TIP3 H291203 8.582 0.832 12.759 1.6540 -1.2131 0.0818 +12194TIP3 OH291204 8.660 1.186 14.258 -0.1294 0.1306 0.1009 +12194TIP3 H191205 8.576 1.173 14.302 -0.0142 0.0293 0.2868 +12194TIP3 H291206 8.724 1.192 14.328 0.1993 -1.0852 -0.0810 +12195TIP3 OH291207 5.410 3.273 10.050 -0.2800 0.4210 0.3157 +12195TIP3 H191208 5.337 3.221 10.017 -1.8733 2.8704 -0.2906 +12195TIP3 H291209 5.369 3.348 10.093 1.8783 1.5721 0.5342 +12196TIP3 OH291210 10.904 11.501 14.444 -0.3981 -0.3094 0.3674 +12196TIP3 H191211 10.978 11.540 14.396 -1.3233 0.5468 -0.4042 +12196TIP3 H291212 10.858 11.449 14.378 -1.2257 0.2255 0.5208 +12197TIP3 OH291213 7.918 10.544 9.308 0.3860 -0.1708 -0.2522 +12197TIP3 H191214 7.884 10.476 9.250 1.7362 -1.5089 0.4601 +12197TIP3 H291215 7.961 10.606 9.250 -1.9369 0.8178 -1.0303 +12198TIP3 OH291216 6.337 1.947 9.780 0.0383 0.1053 -0.0838 +12198TIP3 H191217 6.385 1.865 9.779 3.5722 1.8044 3.3877 +12198TIP3 H291218 6.388 2.006 9.726 0.4873 1.2618 1.5281 +12199TIP3 OH291219 2.574 3.523 12.488 0.5280 0.1671 -0.1300 +12199TIP3 H191220 2.662 3.550 12.514 0.1225 1.0678 0.3471 +12199TIP3 H291221 2.521 3.533 12.567 -0.4319 1.6179 -0.9183 +12200TIP3 OH291222 2.358 8.117 8.765 0.6939 0.4798 -0.2431 +12200TIP3 H191223 2.405 8.197 8.744 1.6037 0.8157 2.7190 +12200TIP3 H291224 2.269 8.132 8.733 1.5070 1.5206 -2.1525 +12201TIP3 OH291225 11.421 0.020 8.505 0.1355 -0.6162 -0.4622 +12201TIP3 H191226 11.398 -0.010 8.593 1.4463 1.3095 0.6127 +12201TIP3 H291227 11.376 0.104 8.495 1.8715 0.3429 -0.6352 +12202TIP3 OH291228 4.932 3.439 9.326 -0.0543 -0.2027 0.2514 +12202TIP3 H191229 4.836 3.445 9.332 -0.1633 -1.6089 0.2213 +12202TIP3 H291230 4.948 3.349 9.297 1.2681 0.1507 -0.1387 +12203TIP3 OH291231 9.140 5.775 9.126 0.0021 0.3862 0.1115 +12203TIP3 H191232 9.231 5.752 9.106 0.4538 -0.3614 2.5816 +12203TIP3 H291233 9.089 5.700 9.096 0.2084 0.7038 -1.0694 +12204TIP3 OH291234 4.842 0.223 7.068 -0.5205 -0.2662 -0.5134 +12204TIP3 H191235 4.935 0.204 7.057 -0.1544 -1.1592 3.1136 +12204TIP3 H291236 4.837 0.318 7.067 0.4145 -0.2032 -0.7067 +12205TIP3 OH291237 9.934 11.388 8.246 0.0046 -0.2569 0.3686 +12205TIP3 H191238 9.922 11.483 8.246 -0.0535 -0.1985 -2.0857 +12205TIP3 H291239 9.845 11.353 8.256 -0.0897 -0.0313 0.3256 +12206TIP3 OH291240 5.513 8.481 14.900 -0.7850 0.1040 -0.1655 +12206TIP3 H191241 5.536 8.543 14.969 -0.9965 0.1828 -0.1622 +12206TIP3 H291242 5.594 8.469 14.850 0.3176 -2.5106 2.0381 +12207TIP3 OH291243 9.233 10.280 11.372 -1.0453 0.0939 0.3219 +12207TIP3 H191244 9.206 10.219 11.303 0.4629 0.6882 -0.8423 +12207TIP3 H291245 9.213 10.234 11.453 0.5658 -2.2605 -0.4947 +12208TIP3 OH291246 6.769 0.434 13.491 -0.0228 -0.0529 0.2680 +12208TIP3 H191247 6.795 0.397 13.575 2.2582 -1.5221 -0.9877 +12208TIP3 H291248 6.709 0.506 13.514 -0.3922 -1.1259 3.0445 +12209TIP3 OH291249 11.188 7.991 13.096 -0.1580 -0.3350 -0.3407 +12209TIP3 H191250 11.162 7.973 13.006 -0.7020 -2.0841 0.1281 +12209TIP3 H291251 11.141 7.926 13.148 1.4471 -0.4481 1.0458 +12210TIP3 OH291252 6.636 3.136 12.169 0.3713 0.3929 -0.0460 +12210TIP3 H191253 6.671 3.075 12.104 0.5854 0.7140 -0.2359 +12210TIP3 H291254 6.713 3.178 12.206 0.2932 -0.2549 0.8886 +12211TIP3 OH291255 0.280 1.890 8.244 -0.7221 -0.3124 0.3284 +12211TIP3 H191256 0.351 1.937 8.289 -0.4651 0.0160 -0.4151 +12211TIP3 H291257 0.200 1.935 8.272 -0.6118 -0.4749 0.9129 +12212TIP3 OH291258 8.845 10.734 9.886 0.2606 -0.4401 -0.1011 +12212TIP3 H191259 8.890 10.758 9.805 -0.5561 0.1242 -0.4001 +12212TIP3 H291260 8.770 10.793 9.890 -1.4280 -2.4187 -0.4992 +12213TIP3 OH291261 2.604 1.845 10.489 -0.1548 -0.5350 -0.4785 +12213TIP3 H191262 2.535 1.834 10.554 0.1230 -0.6340 -0.2027 +12213TIP3 H291263 2.559 1.883 10.413 -0.6285 -1.1923 -0.5267 +12214TIP3 OH291264 4.430 6.211 11.320 0.4405 -0.5415 -0.0904 +12214TIP3 H191265 4.464 6.122 11.306 0.5429 -0.5715 0.3411 +12214TIP3 H291266 4.507 6.262 11.348 0.7056 0.0402 -1.7735 +12215TIP3 OH291267 6.600 1.771 13.987 0.0734 -0.2209 -0.6159 +12215TIP3 H191268 6.634 1.771 14.076 0.9917 1.6656 -0.9189 +12215TIP3 H291269 6.506 1.757 13.997 -0.2334 2.2667 0.8680 +12216TIP3 OH291270 5.387 2.844 11.979 -0.1356 0.4926 -0.1556 +12216TIP3 H191271 5.339 2.923 12.002 -0.3089 0.6831 -1.1317 +12216TIP3 H291272 5.362 2.826 11.888 0.7017 -0.1005 -0.2792 +12217TIP3 OH291273 9.934 3.722 10.592 0.2652 -0.3489 0.1319 +12217TIP3 H191274 9.998 3.710 10.662 -1.3626 -0.2700 1.6933 +12217TIP3 H291275 9.943 3.644 10.537 2.8287 0.4213 -0.7157 +12218TIP3 OH291276 10.582 3.908 11.919 0.1895 -0.2806 -0.0001 +12218TIP3 H191277 10.627 3.991 11.905 -0.6013 0.4025 1.3358 +12218TIP3 H291278 10.543 3.888 11.833 0.7227 0.5189 -0.4426 +12219TIP3 OH291279 6.299 0.501 12.338 0.1554 -0.0198 -0.6704 +12219TIP3 H191280 6.380 0.476 12.381 -0.7885 0.2240 1.3625 +12219TIP3 H291281 6.282 0.430 12.276 0.4264 -1.5797 0.9680 +12220TIP3 OH291282 11.483 2.759 9.470 0.1170 0.5615 -0.5529 +12220TIP3 H191283 11.474 2.664 9.462 -1.5618 0.5632 0.7501 +12220TIP3 H291284 11.571 2.772 9.505 0.2159 -0.5510 -0.3540 +12221TIP3 OH291285 5.675 5.428 10.172 0.5250 0.0999 -0.1389 +12221TIP3 H191286 5.675 5.403 10.264 -0.7873 -1.4293 -0.5020 +12221TIP3 H291287 5.758 5.395 10.137 0.9305 0.4978 0.4350 +12222TIP3 OH291288 3.150 2.173 7.129 0.3405 0.1513 -0.1542 +12222TIP3 H191289 3.093 2.191 7.054 0.8370 -1.0915 -0.8436 +12222TIP3 H291290 3.238 2.192 7.097 0.3208 2.8980 1.1636 +12223TIP3 OH291291 6.609 11.102 7.983 0.1919 0.8770 0.4150 +12223TIP3 H191292 6.583 11.011 7.968 1.6920 0.6548 -1.1153 +12223TIP3 H291293 6.661 11.100 8.062 0.8177 0.2674 -0.0027 +12224TIP3 OH291294 8.400 3.879 9.402 -0.4692 -0.0081 0.9963 +12224TIP3 H191295 8.357 3.823 9.339 -0.3464 -0.3657 1.2286 +12224TIP3 H291296 8.334 3.945 9.425 0.5685 2.5193 -2.3497 +12225TIP3 OH291297 0.543 1.535 12.831 0.1984 0.4232 -0.2849 +12225TIP3 H191298 0.472 1.472 12.822 0.4235 0.2243 -0.7140 +12225TIP3 H291299 0.623 1.482 12.827 0.3659 0.5357 1.0848 +12226TIP3 OH291300 9.875 2.471 8.630 0.7525 0.1355 -0.1877 +12226TIP3 H191301 9.812 2.436 8.693 1.1300 0.5318 0.4170 +12226TIP3 H291302 9.861 2.418 8.551 -1.5516 1.3427 -0.6878 +12227TIP3 OH291303 0.201 7.636 10.112 -0.6093 -0.1221 0.3100 +12227TIP3 H191304 0.157 7.707 10.064 0.0988 0.3645 0.3632 +12227TIP3 H291305 0.275 7.679 10.156 0.0437 -0.9588 0.0599 +12228TIP3 OH291306 7.290 10.404 9.055 0.3478 -0.2725 0.5869 +12228TIP3 H191307 7.358 10.337 9.047 0.6378 -0.0733 1.2594 +12228TIP3 H291308 7.284 10.442 8.968 0.5477 -0.8198 0.3259 +12229TIP3 OH291309 8.658 1.178 11.007 0.6783 -0.5203 -0.4367 +12229TIP3 H191310 8.662 1.274 11.016 3.2251 -0.6878 1.7208 +12229TIP3 H291311 8.610 1.149 11.085 -1.1962 -1.0125 -1.7184 +12230TIP3 OH291312 6.782 8.616 14.042 0.1310 0.3832 -0.2938 +12230TIP3 H191313 6.746 8.636 13.955 -1.4701 0.8370 0.4235 +12230TIP3 H291314 6.710 8.572 14.088 1.7635 -2.2165 0.0132 +12231TIP3 OH291315 0.818 1.516 12.593 -0.1991 0.3153 -0.0139 +12231TIP3 H191316 0.811 1.422 12.574 1.3351 0.1684 -0.0075 +12231TIP3 H291317 0.859 1.520 12.680 -0.3127 0.9876 0.0129 +12232TIP3 OH291318 2.273 3.368 13.625 0.0927 -0.5122 0.5460 +12232TIP3 H191319 2.314 3.444 13.583 0.2708 -0.1387 1.3627 +12232TIP3 H291320 2.236 3.403 13.706 -0.9553 -1.0582 0.3074 +12233TIP3 OH291321 7.590 5.092 14.241 -0.0862 0.3226 -0.3111 +12233TIP3 H191322 7.595 5.153 14.168 -0.2692 -0.5191 -1.0502 +12233TIP3 H291323 7.587 5.005 14.200 0.5708 -0.2139 0.7138 +12234TIP3 OH291324 10.867 10.176 11.976 -0.0767 0.2075 0.4041 +12234TIP3 H191325 10.890 10.264 12.007 1.3721 0.6337 -1.6870 +12234TIP3 H291326 10.950 10.135 11.957 -0.8140 -0.9684 -0.3888 +12235TIP3 OH291327 4.339 1.633 15.178 0.3524 -0.3760 -0.0911 +12235TIP3 H191328 4.243 1.639 15.179 0.4274 1.7134 -0.5583 +12235TIP3 H291329 4.358 1.579 15.102 -0.4551 1.4636 -1.7064 +12236TIP3 OH291330 10.245 5.855 9.187 -0.2348 -0.2828 0.1156 +12236TIP3 H191331 10.210 5.766 9.194 2.2364 -1.2315 1.7954 +12236TIP3 H291332 10.213 5.900 9.265 0.1659 -0.3449 0.3175 +12237TIP3 OH291333 10.835 6.883 9.290 0.1755 0.1306 -0.4179 +12237TIP3 H191334 10.907 6.832 9.252 0.3067 -2.1550 2.5027 +12237TIP3 H291335 10.876 6.932 9.362 -0.5108 2.2068 -1.3633 +12238TIP3 OH291336 3.947 5.900 10.987 -0.2229 -0.1347 -0.3659 +12238TIP3 H191337 3.927 5.879 11.079 1.4951 2.7046 0.7741 +12238TIP3 H291338 3.969 5.993 10.988 -0.7974 0.1483 -3.8325 +12239TIP3 OH291339 6.574 10.101 12.084 -0.0352 0.1368 0.4893 +12239TIP3 H191340 6.566 10.008 12.067 0.4098 0.1438 0.2255 +12239TIP3 H291341 6.590 10.140 11.998 -2.3720 0.7226 0.2485 +12240TIP3 OH291342 1.713 2.245 9.916 -0.4247 0.4861 0.0869 +12240TIP3 H191343 1.800 2.286 9.913 -1.2187 2.3081 -2.8417 +12240TIP3 H291344 1.712 2.187 9.840 -2.2745 1.8582 -1.0390 +12241TIP3 OH291345 8.184 5.735 9.711 0.9340 -0.4977 -0.8336 +12241TIP3 H191346 8.246 5.733 9.784 -0.7225 -0.5838 0.6317 +12241TIP3 H291347 8.162 5.643 9.695 -0.3124 -0.3685 0.0203 +12242TIP3 OH291348 7.608 3.604 9.855 -0.3090 0.4857 -0.7033 +12242TIP3 H191349 7.630 3.610 9.762 0.0798 -0.0104 -0.6473 +12242TIP3 H291350 7.592 3.694 9.882 1.8965 0.9432 -0.6917 +12243TIP3 OH291351 1.834 11.289 13.794 -0.0711 -0.2869 -0.1843 +12243TIP3 H191352 1.928 11.277 13.808 -0.3399 -1.7840 0.4456 +12243TIP3 H291353 1.828 11.338 13.711 1.2134 -1.8447 -1.2408 +12244TIP3 OH291354 9.406 7.129 8.072 0.5506 0.2076 -0.0879 +12244TIP3 H191355 9.336 7.110 8.136 0.7071 -0.6269 -0.1566 +12244TIP3 H291356 9.475 7.169 8.125 0.0569 0.9903 -0.0078 +12245TIP3 OH291357 4.161 6.147 11.408 0.2338 -0.1789 0.1228 +12245TIP3 H191358 4.112 6.149 11.326 1.7755 -1.9264 -0.9024 +12245TIP3 H291359 4.233 6.209 11.394 -0.4798 0.8437 0.8536 +12246TIP3 OH291360 1.330 4.077 13.363 0.0531 0.6675 -0.0972 +12246TIP3 H191361 1.334 4.019 13.286 1.2928 1.0535 -0.3482 +12246TIP3 H291362 1.240 4.109 13.364 -0.1723 0.0991 -0.9745 +12247TIP3 OH291363 9.964 4.474 10.832 -0.3707 -0.3496 -0.4181 +12247TIP3 H191364 9.989 4.428 10.912 -3.0368 0.5218 1.0202 +12247TIP3 H291365 9.956 4.404 10.767 -0.7655 -1.4431 0.7633 +12248TIP3 OH291366 5.264 10.877 8.082 -0.4231 -0.1479 -0.3941 +12248TIP3 H191367 5.273 10.940 8.154 -1.2430 -1.4710 0.9137 +12248TIP3 H291368 5.173 10.885 8.054 -0.3425 -0.2639 -0.6983 +12249TIP3 OH291369 1.045 1.640 8.136 -0.5774 -0.2520 -0.1987 +12249TIP3 H191370 1.010 1.657 8.223 -1.4731 0.7750 -0.7475 +12249TIP3 H291371 1.078 1.724 8.105 1.1620 -0.9085 -0.2599 +12250TIP3 OH291372 3.421 7.131 9.859 -0.4900 -0.0027 -0.4482 +12250TIP3 H191373 3.354 7.064 9.874 0.3985 -0.7560 0.2892 +12250TIP3 H291374 3.424 7.180 9.942 0.0536 -0.1477 -0.3792 +12251TIP3 OH291375 1.086 0.299 8.856 -0.6811 0.2151 0.1304 +12251TIP3 H191376 1.039 0.327 8.777 0.3956 -0.2683 -0.7086 +12251TIP3 H291377 1.097 0.380 8.907 -0.3847 0.7657 -0.7660 +12252TIP3 OH291378 0.191 7.156 9.565 0.2317 0.0782 0.3804 +12252TIP3 H191379 0.136 7.194 9.496 0.6894 -1.1892 -0.7350 +12252TIP3 H291380 0.275 7.202 9.556 0.6097 -0.7704 -0.5986 +12253TIP3 OH291381 0.779 4.384 11.206 0.0614 0.0830 -0.5106 +12253TIP3 H191382 0.722 4.372 11.131 -1.4811 -0.3383 0.6833 +12253TIP3 H291383 0.849 4.320 11.194 -0.1522 0.0426 -1.5805 +12254TIP3 OH291384 10.291 0.534 12.196 0.1140 0.0010 0.3076 +12254TIP3 H191385 10.249 0.472 12.255 0.2851 0.5688 1.0293 +12254TIP3 H291386 10.343 0.591 12.252 -1.2732 1.8071 -0.1680 +12255TIP3 OH291387 9.675 8.315 9.416 -0.1683 -0.3274 -0.1159 +12255TIP3 H191388 9.698 8.406 9.434 -0.6478 -0.4452 1.2066 +12255TIP3 H291389 9.580 8.314 9.411 -0.1313 -0.6339 -0.9079 +12256TIP3 OH291390 10.028 2.087 14.396 -1.2707 0.1593 -0.0331 +12256TIP3 H191391 10.050 2.064 14.305 -0.9121 0.7012 -0.0847 +12256TIP3 H291392 10.077 2.024 14.449 0.8320 1.6141 -0.1269 +12257TIP3 OH291393 11.117 3.223 8.697 0.7465 0.0015 -0.2669 +12257TIP3 H191394 11.062 3.178 8.634 1.0203 -1.9792 0.8225 +12257TIP3 H291395 11.073 3.211 8.781 1.1407 1.2902 0.1560 +12258TIP3 OH291396 7.552 10.011 9.214 -0.5954 -0.6474 0.0615 +12258TIP3 H191397 7.477 9.968 9.255 -0.4656 -0.9928 -0.0603 +12258TIP3 H291398 7.562 9.968 9.130 -0.4028 -0.4412 -0.0234 +12259TIP3 OH291399 11.498 9.747 8.392 -0.5890 0.5182 -0.0117 +12259TIP3 H191400 11.452 9.815 8.442 -1.4100 -0.4291 0.5584 +12259TIP3 H291401 11.587 9.748 8.427 -1.5357 -1.2254 2.7164 +12260TIP3 OH291402 4.345 7.532 8.371 -0.2503 -0.0422 0.0592 +12260TIP3 H191403 4.434 7.511 8.344 -0.0141 1.0819 -0.0670 +12260TIP3 H291404 4.346 7.626 8.389 -1.5714 0.1331 -0.6108 +12261TIP3 OH291405 6.454 3.319 12.465 0.2159 0.0206 -0.1531 +12261TIP3 H191406 6.418 3.333 12.553 0.0107 0.5524 -0.3163 +12261TIP3 H291407 6.474 3.225 12.462 -0.1662 -0.0836 0.3153 +12262TIP3 OH291408 2.880 0.116 10.319 0.0181 0.8842 -0.0215 +12262TIP3 H191409 2.879 0.034 10.370 -1.5348 0.6351 -0.4037 +12262TIP3 H291410 2.848 0.090 10.233 0.7864 1.6690 -0.5561 +12263TIP3 OH291411 8.686 3.053 11.947 0.2013 0.1928 -0.2846 +12263TIP3 H191412 8.668 3.143 11.974 -3.8833 0.4944 -3.1153 +12263TIP3 H291413 8.684 3.056 11.851 1.7693 -2.6815 -0.5134 +12264TIP3 OH291414 9.642 5.459 12.176 0.8345 0.4835 -0.4201 +12264TIP3 H191415 9.647 5.389 12.241 -0.3553 0.9817 0.2373 +12264TIP3 H291416 9.617 5.416 12.095 -3.0587 0.4002 0.6231 +12265TIP3 OH291417 9.649 1.754 14.810 -0.0192 -0.3349 -0.0042 +12265TIP3 H191418 9.665 1.760 14.904 -0.9866 -0.5028 0.1805 +12265TIP3 H291419 9.650 1.661 14.791 -2.6904 -0.5442 0.4060 +12266TIP3 OH291420 5.217 3.187 11.292 0.0334 0.4041 -0.3772 +12266TIP3 H191421 5.295 3.202 11.238 -0.6866 -0.6073 -1.7620 +12266TIP3 H291422 5.171 3.271 11.291 0.4608 0.6419 -0.6145 +12267TIP3 OH291423 1.578 5.293 9.561 -0.4189 0.1697 0.0928 +12267TIP3 H191424 1.588 5.290 9.656 1.8823 0.0519 -0.1054 +12267TIP3 H291425 1.549 5.205 9.537 0.8450 -0.3818 0.5365 +12268TIP3 OH291426 10.158 6.360 8.569 -0.6475 -0.1248 -0.2091 +12268TIP3 H191427 10.204 6.428 8.619 -0.0041 -0.0373 -0.8923 +12268TIP3 H291428 10.141 6.290 8.633 0.4453 -0.1520 0.0782 +12269TIP3 OH291429 10.338 7.364 12.029 0.4942 -0.1179 -0.1300 +12269TIP3 H191430 10.404 7.431 12.017 -0.5257 1.7552 3.3607 +12269TIP3 H291431 10.277 7.376 11.957 0.8608 2.1038 -0.1125 +12270TIP3 OH291432 1.531 0.025 8.590 0.3886 -0.5542 0.2440 +12270TIP3 H191433 1.460 -0.016 8.640 0.8492 -0.9236 0.6024 +12270TIP3 H291434 1.575 0.082 8.653 1.0663 -1.1355 0.3000 +12271TIP3 OH291435 0.072 2.294 7.632 0.5038 0.2191 0.6335 +12271TIP3 H191436 0.060 2.372 7.577 0.6672 0.1307 0.4672 +12271TIP3 H291437 0.163 2.268 7.615 0.5456 0.1775 0.9304 +12272TIP3 OH291438 2.233 7.669 13.955 -0.8561 -0.4511 -0.3771 +12272TIP3 H191439 2.170 7.653 13.885 -0.6193 0.6624 -0.8590 +12272TIP3 H291440 2.268 7.755 13.936 -1.5147 0.3141 1.6690 +12273TIP3 OH291441 1.186 4.830 9.208 -0.2509 -0.0956 0.0736 +12273TIP3 H191442 1.159 4.922 9.202 -0.7043 -0.1277 1.3322 +12273TIP3 H291443 1.192 4.801 9.117 1.2872 1.5655 -0.4219 +12274TIP3 OH291444 7.542 8.413 12.941 -0.6041 -0.7209 -0.2945 +12274TIP3 H191445 7.458 8.408 12.897 -0.6029 -0.1362 -0.3752 +12274TIP3 H291446 7.535 8.351 13.014 -1.2323 -0.4197 -0.0882 +12275TIP3 OH291447 1.213 3.807 14.031 0.0727 0.1609 0.0453 +12275TIP3 H191448 1.188 3.733 13.976 1.0254 -0.2058 0.0926 +12275TIP3 H291449 1.255 3.868 13.970 3.3826 -1.2981 0.6660 +12276TIP3 OH291450 3.928 1.234 8.713 0.2989 -0.1306 -0.3092 +12276TIP3 H191451 3.875 1.163 8.675 0.8976 -0.3820 -0.6869 +12276TIP3 H291452 3.987 1.260 8.643 1.4934 -0.6699 0.4664 +12277TIP3 OH291453 10.940 9.309 8.005 -0.1297 0.7329 0.0919 +12277TIP3 H191454 11.003 9.238 8.017 1.1993 1.7290 -0.6890 +12277TIP3 H291455 10.978 9.383 8.053 -0.2706 1.5781 -1.0455 +12278TIP3 OH291456 11.403 3.393 10.864 -0.0202 -0.5491 -0.4323 +12278TIP3 H191457 11.382 3.482 10.893 0.4893 -0.2597 -0.9267 +12278TIP3 H291458 11.318 3.350 10.855 -0.2037 -0.9723 2.3876 +12279TIP3 OH291459 5.350 5.892 10.168 -0.1829 0.0996 -0.7539 +12279TIP3 H191460 5.309 5.844 10.096 -2.8928 -1.8300 1.8185 +12279TIP3 H291461 5.393 5.824 10.220 1.9584 1.4830 -0.5884 +12280TIP3 OH291462 1.104 4.650 9.020 0.2832 0.1716 -0.7168 +12280TIP3 H191463 1.028 4.707 9.022 0.3279 0.2141 0.6223 +12280TIP3 H291464 1.104 4.613 8.931 -0.9544 0.6058 -0.9181 +12281TIP3 OH291465 1.382 9.890 10.619 0.0879 0.0084 -0.2743 +12281TIP3 H191466 1.458 9.852 10.662 -0.3520 -1.3268 -0.6424 +12281TIP3 H291467 1.320 9.908 10.690 1.3187 2.6302 0.2419 +12282TIP3 OH291468 6.222 0.074 9.002 -0.7801 0.0247 0.4615 +12282TIP3 H191469 6.293 0.127 8.966 -0.2647 -1.6483 -1.1434 +12282TIP3 H291470 6.147 0.093 8.946 -0.8592 -0.1928 0.4919 +12283TIP3 OH291471 4.593 7.632 9.070 0.2363 0.5666 -0.1419 +12283TIP3 H191472 4.678 7.608 9.106 1.1614 1.2842 -1.7038 +12283TIP3 H291473 4.581 7.723 9.098 -0.0854 0.4227 0.1890 +12284TIP3 OH291474 1.617 4.544 14.505 -0.9865 0.3621 -0.1508 +12284TIP3 H191475 1.647 4.628 14.470 -2.3860 1.2937 0.7366 +12284TIP3 H291476 1.529 4.563 14.539 -0.3751 -0.8308 2.3457 +12285TIP3 OH291477 5.950 3.670 11.265 0.4747 -0.1350 -0.0650 +12285TIP3 H191478 5.951 3.608 11.338 0.2505 -1.4172 -1.0990 +12285TIP3 H291479 6.038 3.663 11.227 0.5562 0.4373 0.0196 +12286TIP3 OH291480 9.378 2.589 11.269 0.2704 0.2049 -0.0007 +12286TIP3 H191481 9.422 2.654 11.324 0.5530 1.0010 -1.1196 +12286TIP3 H291482 9.383 2.507 11.319 -0.8920 1.1960 1.8739 +12287TIP3 OH291483 5.638 1.233 12.500 0.2086 0.4186 -0.2179 +12287TIP3 H191484 5.729 1.253 12.476 1.1633 -1.9154 1.0315 +12287TIP3 H291485 5.596 1.318 12.510 2.8675 1.6801 1.2440 +12288TIP3 OH291486 7.396 10.345 11.413 -0.1429 -0.0345 0.2231 +12288TIP3 H191487 7.322 10.289 11.435 -0.2572 -0.1704 -0.4827 +12288TIP3 H291488 7.409 10.332 11.320 0.1240 0.7688 0.1369 +12289TIP3 OH291489 1.474 8.229 8.128 0.0229 -0.2684 -0.1762 +12289TIP3 H191490 1.435 8.285 8.196 0.9530 -0.9553 0.9696 +12289TIP3 H291491 1.511 8.290 8.065 0.2237 0.4094 0.5823 +12290TIP3 OH291492 4.204 6.191 8.949 0.0042 -0.0581 0.5276 +12290TIP3 H191493 4.110 6.197 8.935 -0.1910 -3.1337 -0.0278 +12290TIP3 H291494 4.214 6.119 9.011 2.0605 -0.4891 -0.2541 +12291TIP3 OH291495 11.532 10.119 13.133 -0.0289 0.1677 -0.4563 +12291TIP3 H191496 11.480 10.056 13.183 -1.1578 1.0108 -0.5267 +12291TIP3 H291497 11.500 10.112 13.043 -1.3600 1.9680 -0.1795 +12292TIP3 OH291498 8.377 5.499 14.330 -0.2654 0.1703 -0.0521 +12292TIP3 H191499 8.408 5.507 14.420 -1.8362 0.4148 0.4947 +12292TIP3 H291500 8.353 5.589 14.305 -1.6900 -0.1715 0.0060 +12293TIP3 OH291501 0.572 3.747 11.327 -0.1383 0.2339 -0.5927 +12293TIP3 H191502 0.619 3.665 11.338 -2.9731 -1.2807 1.4231 +12293TIP3 H291503 0.525 3.737 11.244 -0.3608 -0.1224 -0.4255 +12294TIP3 OH291504 0.076 4.244 10.962 -0.0606 -0.2336 -0.0907 +12294TIP3 H191505 0.063 4.242 11.056 0.6690 -0.7366 0.0128 +12294TIP3 H291506 -0.012 4.244 10.925 -0.3490 -0.7892 0.5787 +12295TIP3 OH291507 5.503 4.862 11.876 -0.0648 0.2274 0.0985 +12295TIP3 H191508 5.576 4.871 11.938 -1.4775 0.1626 1.8484 +12295TIP3 H291509 5.517 4.777 11.835 0.1373 -0.4033 1.4183 +12296TIP3 OH291510 1.690 5.298 8.979 -0.4119 0.0755 0.2117 +12296TIP3 H191511 1.763 5.280 9.038 0.1682 0.6431 -0.3128 +12296TIP3 H291512 1.624 5.233 9.002 0.2756 -0.4744 0.6747 +12297TIP3 OH291513 7.009 7.307 9.308 0.2107 -0.3749 1.0423 +12297TIP3 H191514 7.027 7.378 9.370 0.5151 1.3007 -0.8728 +12297TIP3 H291515 7.085 7.305 9.250 -0.9229 -0.5251 -0.5035 +12298TIP3 OH291516 3.787 6.239 12.138 0.1686 -0.6195 -0.0326 +12298TIP3 H191517 3.718 6.287 12.093 -0.9808 -1.6301 0.6049 +12298TIP3 H291518 3.754 6.149 12.145 0.7474 -0.7254 1.9066 +12299TIP3 OH291519 10.105 7.478 11.078 0.0720 -0.2076 -0.6315 +12299TIP3 H191520 10.150 7.402 11.041 -2.2454 -1.9402 -0.0864 +12299TIP3 H291521 10.137 7.483 11.168 1.7526 0.7844 -1.2344 +12300TIP3 OH291522 10.306 2.219 14.098 -0.2609 0.1741 -0.2073 +12300TIP3 H191523 10.349 2.282 14.155 -1.9124 2.6228 -1.5105 +12300TIP3 H291524 10.375 2.156 14.076 1.2798 1.0829 1.7184 +12301TIP3 OH291525 10.298 5.691 10.955 -0.6121 -0.5772 -0.0522 +12301TIP3 H191526 10.245 5.625 10.911 0.0694 -0.2806 -1.3469 +12301TIP3 H291527 10.312 5.759 10.889 -2.5907 1.6842 1.6622 +12302TIP3 OH291528 11.110 5.050 14.439 0.0854 0.3056 -0.0177 +12302TIP3 H191529 11.115 4.985 14.509 0.4234 0.2787 -0.0660 +12302TIP3 H291530 11.192 5.039 14.390 -1.2145 -1.4104 -1.9524 +12303TIP3 OH291531 9.365 1.611 9.442 -0.0753 -0.0371 0.5849 +12303TIP3 H191532 9.376 1.544 9.375 1.7492 1.9037 -1.2372 +12303TIP3 H291533 9.278 1.646 9.427 0.2918 0.3465 -0.8400 +12304TIP3 OH291534 3.995 7.214 8.347 -0.4641 -0.1319 0.3237 +12304TIP3 H191535 4.014 7.184 8.258 -2.1911 1.5019 -0.6672 +12304TIP3 H291536 3.915 7.168 8.371 -0.5639 0.2058 0.6364 +12305TIP3 OH291537 0.657 1.916 8.241 -0.0300 -0.4905 -0.3157 +12305TIP3 H191538 0.642 1.901 8.147 -0.2018 -0.1815 -0.3383 +12305TIP3 H291539 0.636 1.832 8.282 -1.1858 -0.2682 -0.4144 +12306TIP3 OH291540 6.558 4.831 15.017 -0.2658 0.2986 0.3370 +12306TIP3 H191541 6.556 4.921 14.986 -0.2364 0.4470 0.7737 +12306TIP3 H291542 6.555 4.779 14.936 -0.3070 0.6849 0.0846 +12307TIP3 OH291543 5.969 10.090 12.361 -0.0350 0.3258 -0.8770 +12307TIP3 H191544 5.999 10.093 12.452 2.9071 -1.7654 -1.5945 +12307TIP3 H291545 5.897 10.027 12.361 -0.4502 0.7861 0.0668 +12308TIP3 OH291546 0.069 5.657 11.436 0.1315 -0.6967 0.2468 +12308TIP3 H191547 0.159 5.647 11.406 -0.2651 -1.0359 -0.8653 +12308TIP3 H291548 0.077 5.664 11.531 1.2716 -1.3495 0.2207 +12309TIP3 OH291549 10.463 0.805 8.049 0.2967 -0.2968 0.6347 +12309TIP3 H191550 10.413 0.862 7.992 0.8387 0.4081 0.8556 +12309TIP3 H291551 10.474 0.855 8.130 -0.8840 -1.4627 1.5597 +12310TIP3 OH291552 2.317 1.961 10.494 0.1217 -0.1702 0.3400 +12310TIP3 H191553 2.250 1.964 10.426 -0.4058 0.9804 0.8942 +12310TIP3 H291554 2.284 1.897 10.557 -0.9092 1.0040 1.0397 +12311TIP3 OH291555 2.606 3.900 13.096 -0.4629 -0.3958 -0.4300 +12311TIP3 H191556 2.688 3.898 13.047 -1.0738 1.9620 -1.7169 +12311TIP3 H291557 2.588 3.808 13.116 1.1054 -1.2286 -2.4299 +12312TIP3 OH291558 11.134 7.566 10.135 0.3577 -0.3994 -0.7183 +12312TIP3 H191559 11.065 7.533 10.077 -0.8141 -0.0074 0.3983 +12312TIP3 H291560 11.177 7.636 10.086 -0.9444 0.2657 -0.9400 +12313TIP3 OH291561 0.039 4.792 2.798 0.2497 -0.3867 -0.0512 +12313TIP3 H191562 0.082 4.741 2.867 1.1968 -0.5381 -0.7224 +12313TIP3 H291563 0.009 4.872 2.842 0.3616 -0.7166 0.6382 +12314TIP3 OH291564 0.277 9.851 9.702 -0.0747 0.2695 0.0545 +12314TIP3 H191565 0.270 9.829 9.794 -1.5131 -0.6325 -0.2398 +12314TIP3 H291566 0.327 9.779 9.663 -0.7698 -0.1283 -0.1158 +12315TIP3 OH291567 11.251 9.150 15.276 -0.2848 -0.0123 -0.1950 +12315TIP3 H191568 11.208 9.141 15.361 -0.9133 -0.8504 -0.5860 +12315TIP3 H291569 11.190 9.109 15.214 1.0074 -1.0927 -0.7918 +12316TIP3 OH291570 3.707 4.620 12.352 -0.1123 -0.3930 0.7224 +12316TIP3 H191571 3.739 4.536 12.383 -1.7300 -0.6265 1.8830 +12316TIP3 H291572 3.699 4.674 12.431 1.6697 1.1776 -0.0862 +12317TIP3 OH291573 6.286 4.162 10.559 -0.0359 0.6299 0.1602 +12317TIP3 H191574 6.294 4.077 10.601 0.8585 -0.2808 -1.7602 +12317TIP3 H291575 6.376 4.190 10.542 -0.3435 1.4602 -0.1935 +12318TIP3 OH291576 6.565 10.999 11.091 -0.0196 0.1766 0.6060 +12318TIP3 H191577 6.617 10.988 11.171 0.7940 3.3721 0.6395 +12318TIP3 H291578 6.628 10.996 11.020 -0.3443 0.1983 0.3116 +12319TIP3 OH291579 10.969 4.980 3.394 -0.2174 0.8614 -0.1953 +12319TIP3 H191580 11.055 4.956 3.359 0.3622 1.2346 0.9443 +12319TIP3 H291581 10.981 5.069 3.427 -0.8042 0.5820 0.7795 +12320TIP3 OH291582 1.320 2.843 14.617 -0.4713 0.2217 -0.6158 +12320TIP3 H191583 1.265 2.773 14.582 -1.4956 1.6231 -1.9974 +12320TIP3 H291584 1.303 2.843 14.711 1.0272 -2.5636 -0.2625 +12321TIP3 OH291585 9.432 2.586 11.720 -0.8670 -0.0101 -0.1107 +12321TIP3 H191586 9.505 2.623 11.671 -1.2251 2.4918 1.0770 +12321TIP3 H291587 9.355 2.606 11.668 -0.8655 -1.6235 -0.7938 +12322TIP3 OH291588 3.721 2.865 13.295 0.2641 -0.5656 -0.7804 +12322TIP3 H191589 3.705 2.774 13.271 -0.0815 -0.4754 -0.8993 +12322TIP3 H291590 3.814 2.868 13.315 0.5656 -0.6724 -2.0483 +12323TIP3 OH291591 11.473 3.765 11.224 0.8357 0.4391 -0.2640 +12323TIP3 H191592 11.391 3.715 11.227 1.4193 -0.5422 0.1556 +12323TIP3 H291593 11.540 3.702 11.252 1.6256 1.4330 0.1696 +12324TIP3 OH291594 9.146 5.377 8.113 0.1668 0.5384 0.6876 +12324TIP3 H191595 9.145 5.367 8.018 -0.4265 1.6752 0.5495 +12324TIP3 H291596 9.084 5.312 8.145 -1.3351 1.6355 0.1068 +12325TIP3 OH291597 8.462 3.459 9.370 -0.4780 -0.5277 -0.2893 +12325TIP3 H191598 8.420 3.387 9.324 1.8703 -1.9634 -0.3148 +12325TIP3 H291599 8.493 3.421 9.452 0.2095 0.6140 0.0028 +12326TIP3 OH291600 1.266 1.796 12.527 0.0332 -0.0039 0.4775 +12326TIP3 H191601 1.317 1.877 12.528 -0.7359 0.6550 -2.6833 +12326TIP3 H291602 1.183 1.820 12.487 -1.1242 -1.9333 1.5730 +12327TIP3 OH291603 3.373 10.810 12.489 -0.0713 -0.4893 -0.4674 +12327TIP3 H191604 3.363 10.751 12.414 -1.2618 -2.1307 0.9200 +12327TIP3 H291605 3.284 10.838 12.509 0.4913 2.1989 -1.3419 +12328TIP3 OH291606 2.622 7.105 14.721 0.0490 0.3816 0.1111 +12328TIP3 H191607 2.643 7.175 14.660 0.5526 -0.6582 -0.9394 +12328TIP3 H291608 2.704 7.089 14.767 0.3033 -0.4317 -0.6116 +12329TIP3 OH291609 7.645 4.543 3.078 -0.3018 -0.0072 -0.2751 +12329TIP3 H191610 7.737 4.561 3.057 -0.0532 -2.1872 -1.3964 +12329TIP3 H291611 7.647 4.462 3.128 -1.4971 1.2020 1.8666 +12330TIP3 OH291612 5.894 8.796 13.075 0.2955 -0.2285 0.7986 +12330TIP3 H191613 5.870 8.867 13.135 -0.9515 0.7842 -0.7903 +12330TIP3 H291614 5.972 8.829 13.030 0.5177 -0.4510 1.0255 +12331TIP3 OH291615 3.474 6.336 10.271 -0.0797 -0.3093 -0.4304 +12331TIP3 H191616 3.558 6.329 10.315 -1.4000 -0.0280 2.3229 +12331TIP3 H291617 3.415 6.373 10.337 -2.3249 -0.2796 -2.3235 +12332TIP3 OH291618 3.997 11.065 8.942 0.3845 0.2346 -0.5575 +12332TIP3 H191619 4.061 11.017 8.995 3.0231 1.2858 -2.5676 +12332TIP3 H291620 3.964 11.133 9.000 0.8683 -0.5002 0.6189 +12333TIP3 OH291621 2.159 6.341 11.204 0.2310 0.0884 0.2591 +12333TIP3 H191622 2.119 6.274 11.259 0.5237 -1.3943 -1.2623 +12333TIP3 H291623 2.192 6.293 11.128 -1.4108 2.2012 -1.9306 +12334TIP3 OH291624 9.576 6.031 7.906 0.1610 -0.2182 -0.0179 +12334TIP3 H191625 9.642 5.967 7.933 0.3885 0.0868 0.1705 +12334TIP3 H291626 9.574 6.094 7.978 0.7144 0.5656 -0.6667 +12335TIP3 OH291627 8.842 2.216 9.482 -0.2681 0.2960 0.0184 +12335TIP3 H191628 8.883 2.147 9.533 -0.2482 0.2767 -0.0246 +12335TIP3 H291629 8.753 2.184 9.467 -0.4835 0.5867 0.5979 +12336TIP3 OH291630 1.817 5.757 13.568 -0.1589 0.1561 0.0661 +12336TIP3 H191631 1.801 5.782 13.477 -1.3410 -0.1605 0.1767 +12336TIP3 H291632 1.903 5.715 13.565 -1.0614 -1.7478 -1.3046 +12337TIP3 OH291633 0.557 4.997 11.473 0.4063 -0.1198 -0.2465 +12337TIP3 H191634 0.575 4.950 11.554 3.0189 -0.2904 -0.8445 +12337TIP3 H291635 0.537 5.087 11.501 -2.4633 -0.9330 0.7459 +12338TIP3 OH291636 10.203 4.880 11.050 0.0051 0.3728 0.3372 +12338TIP3 H191637 10.270 4.902 10.986 -1.7184 1.4540 -1.1737 +12338TIP3 H291638 10.248 4.888 11.135 1.9089 0.4997 -0.6263 +12339TIP3 OH291639 9.902 4.182 8.038 -0.3975 0.0081 0.0239 +12339TIP3 H191640 9.893 4.275 8.020 -0.7800 0.0112 0.2144 +12339TIP3 H291641 9.920 4.177 8.132 1.9638 0.0179 -0.3679 +12340TIP3 OH291642 4.227 2.397 12.570 0.2976 0.1552 0.5809 +12340TIP3 H191643 4.284 2.444 12.509 -1.2541 -0.7439 -1.7052 +12340TIP3 H291644 4.281 2.384 12.648 2.7219 0.5859 -0.9182 +12341TIP3 OH291645 11.560 3.720 8.614 -0.4735 0.1686 -0.9166 +12341TIP3 H191646 11.491 3.779 8.646 -0.5541 -0.5928 0.4065 +12341TIP3 H291647 11.623 3.717 8.686 0.6847 0.4299 -1.9020 +12342TIP3 OH291648 1.763 3.758 12.396 0.3252 -0.2474 0.1938 +12342TIP3 H191649 1.837 3.703 12.420 0.3244 -0.4592 -0.2895 +12342TIP3 H291650 1.730 3.791 12.480 1.8054 0.9549 0.3401 +12343TIP3 OH291651 5.961 2.363 13.200 -0.5067 0.2016 -0.1884 +12343TIP3 H191652 5.956 2.427 13.129 -2.5950 -0.0258 -0.3049 +12343TIP3 H291653 6.051 2.368 13.230 0.5625 0.0326 -3.0694 +12344TIP3 OH291654 11.319 6.954 14.455 -0.2200 -0.2261 0.5014 +12344TIP3 H191655 11.344 7.011 14.527 1.3432 0.2305 -0.3762 +12344TIP3 H291656 11.305 7.013 14.381 -1.3223 -0.7365 0.2787 +12345TIP3 OH291657 1.512 4.631 7.767 -0.5519 0.1094 0.5195 +12345TIP3 H191658 1.489 4.685 7.842 -2.2505 -0.0861 0.1713 +12345TIP3 H291659 1.571 4.565 7.802 1.9366 2.3290 0.8878 +12346TIP3 OH291660 5.773 4.951 14.761 -0.2147 -0.5739 -0.1053 +12346TIP3 H191661 5.768 5.033 14.810 -1.1880 0.4745 -1.8752 +12346TIP3 H291662 5.849 4.961 14.704 -0.8137 -0.5421 -0.9111 +12347TIP3 OH291663 5.753 7.644 10.230 -0.4178 -0.1785 0.0274 +12347TIP3 H191664 5.720 7.699 10.159 2.0962 0.7930 -0.5186 +12347TIP3 H291665 5.746 7.554 10.197 -1.3905 0.0731 -0.4829 +12348TIP3 OH291666 9.832 3.129 10.418 -0.0349 0.3698 0.0794 +12348TIP3 H191667 9.874 3.049 10.448 1.7895 1.5948 0.9649 +12348TIP3 H291668 9.889 3.200 10.448 -1.6923 2.0408 -0.4484 +12349TIP3 OH291669 7.494 2.802 7.211 0.5355 -0.2956 0.0751 +12349TIP3 H191670 7.441 2.757 7.145 -3.9361 0.5320 2.6865 +12349TIP3 H291671 7.539 2.731 7.257 0.5599 -1.2215 -1.3137 +12350TIP3 OH291672 10.865 2.381 12.335 -0.4701 0.8557 -0.1560 +12350TIP3 H191673 10.877 2.314 12.402 0.4335 0.1407 -1.0104 +12350TIP3 H291674 10.824 2.454 12.382 -1.8480 -0.4107 0.7144 +12351TIP3 OH291675 3.642 2.643 8.722 0.1830 0.0448 -0.0117 +12351TIP3 H191676 3.701 2.584 8.770 1.0888 1.7425 1.0613 +12351TIP3 H291677 3.571 2.661 8.783 -0.2423 -0.1430 -0.4421 +12352TIP3 OH291678 10.198 7.427 12.397 -0.3082 0.2351 -0.1416 +12352TIP3 H191679 10.143 7.349 12.405 1.3053 -0.9151 0.1612 +12352TIP3 H291680 10.179 7.460 12.309 -3.2058 1.2911 0.7676 +12353TIP3 OH291681 5.992 5.395 12.049 -0.0200 -0.8701 0.5677 +12353TIP3 H191682 5.931 5.440 11.990 -0.1279 -1.2923 0.3563 +12353TIP3 H291683 6.001 5.308 12.012 3.4079 0.1503 -1.4453 +12354TIP3 OH291684 7.458 2.633 11.921 -0.1849 0.2517 -0.0016 +12354TIP3 H191685 7.462 2.558 11.861 1.3171 0.7536 -0.5902 +12354TIP3 H291686 7.408 2.699 11.873 1.1740 0.7200 -0.8380 +12355TIP3 OH291687 8.993 7.417 10.800 -0.1052 -0.7304 -0.4340 +12355TIP3 H191688 8.971 7.480 10.731 -0.7845 -0.7703 -0.2637 +12355TIP3 H291689 8.959 7.334 10.769 2.9933 -1.6083 -1.8293 +12356TIP3 OH291690 0.101 4.668 8.644 0.6904 0.1113 -0.0887 +12356TIP3 H191691 0.054 4.669 8.728 0.8522 -0.0684 0.0039 +12356TIP3 H291692 0.166 4.737 8.652 -1.0873 2.0271 -1.0945 +12357TIP3 OH291693 1.914 4.027 13.411 0.3094 -0.5131 -0.4975 +12357TIP3 H191694 1.879 4.114 13.430 1.4953 0.7038 -3.3118 +12357TIP3 H291695 1.842 3.967 13.430 -1.0519 1.2261 0.1041 +12358TIP3 OH291696 7.831 8.105 12.575 0.5482 -0.0396 -0.1612 +12358TIP3 H191697 7.812 8.160 12.499 -1.1229 -0.3458 -0.0209 +12358TIP3 H291698 7.774 8.139 12.644 -0.1749 -1.5847 0.0610 +12359TIP3 OH291699 11.186 2.347 13.029 0.2459 0.6721 0.1405 +12359TIP3 H191700 11.103 2.370 13.068 1.0722 2.6552 0.8420 +12359TIP3 H291701 11.225 2.430 13.002 2.8177 0.0404 1.5344 +12360TIP3 OH291702 3.782 0.317 10.675 0.0237 0.3052 0.0845 +12360TIP3 H191703 3.714 0.303 10.609 1.0079 1.9625 -1.3734 +12360TIP3 H291704 3.808 0.230 10.703 -0.0967 -0.4699 -2.0755 +12361TIP3 OH291705 2.522 9.605 11.621 -0.2613 -0.1989 0.5448 +12361TIP3 H191706 2.469 9.679 11.650 0.6851 1.0438 -0.7494 +12361TIP3 H291707 2.611 9.641 11.613 -0.2556 -0.6593 -2.7979 +12362TIP3 OH291708 9.454 3.628 12.180 -0.5560 0.6097 0.2711 +12362TIP3 H191709 9.527 3.639 12.241 -0.5830 1.5499 0.1461 +12362TIP3 H291710 9.445 3.714 12.137 -0.6532 0.0283 -0.9206 +12363TIP3 OH291711 0.142 7.926 8.126 -0.5127 0.1880 -0.1993 +12363TIP3 H191712 0.162 7.834 8.105 -1.6088 0.3217 -2.0715 +12363TIP3 H291713 0.048 7.927 8.142 -0.5790 1.0425 -0.6074 +12364TIP3 OH291714 3.037 7.436 8.529 -0.1596 -0.5970 0.7140 +12364TIP3 H191715 2.983 7.515 8.517 2.5446 1.4909 1.2022 +12364TIP3 H291716 3.045 7.399 8.441 -0.1264 0.6646 0.1596 +12365TIP3 OH291717 2.790 3.616 12.871 0.2037 0.0749 0.1181 +12365TIP3 H191718 2.747 3.581 12.793 -0.7008 2.5163 -0.5688 +12365TIP3 H291719 2.801 3.709 12.853 0.6878 0.5683 2.5853 +12366TIP3 OH291720 10.662 3.623 13.458 0.1192 -0.6197 -0.2890 +12366TIP3 H191721 10.652 3.529 13.446 1.0235 -0.6493 -0.8983 +12366TIP3 H291722 10.576 3.653 13.488 0.1288 -1.7979 1.0276 +12367TIP3 OH291723 2.701 2.569 10.311 -0.2729 -0.6367 -0.0296 +12367TIP3 H191724 2.662 2.494 10.266 0.3664 -0.9342 -0.1005 +12367TIP3 H291725 2.756 2.611 10.245 -1.4432 0.5425 -0.3129 +12368TIP3 OH291726 0.316 5.141 10.608 0.0980 -0.0501 0.0928 +12368TIP3 H191727 0.259 5.108 10.677 -1.0082 0.2337 -0.6666 +12368TIP3 H291728 0.261 5.200 10.557 0.8070 -0.4747 -1.2114 +12369TIP3 OH291729 6.565 5.876 11.543 0.1268 0.8271 -0.0880 +12369TIP3 H191730 6.477 5.890 11.578 0.4275 -1.6932 1.9215 +12369TIP3 H291731 6.606 5.963 11.545 -1.9732 1.8848 -0.2392 +12370TIP3 OH291732 5.838 0.483 10.670 -0.6245 -0.1543 0.4346 +12370TIP3 H191733 5.818 0.418 10.603 1.1553 -2.6749 2.1876 +12370TIP3 H291734 5.907 0.537 10.631 -1.0942 -0.2206 -0.5229 +12371TIP3 OH291735 4.517 3.690 15.380 -0.3044 -0.2276 -0.4327 +12371TIP3 H191736 4.597 3.732 15.412 -0.0021 -1.7033 0.9191 +12371TIP3 H291737 4.546 3.638 15.305 -0.1226 -0.1876 -0.3926 +12372TIP3 OH291738 4.626 1.595 7.674 -0.1064 -0.6614 -0.4221 +12372TIP3 H191739 4.597 1.687 7.681 0.4880 -0.5463 0.7189 +12372TIP3 H291740 4.588 1.565 7.592 -1.2158 0.2919 -0.2948 +12373TIP3 OH291741 7.219 9.174 8.391 -0.3924 0.2034 0.0119 +12373TIP3 H191742 7.262 9.222 8.461 -1.1461 -0.1834 0.7545 +12373TIP3 H291743 7.252 9.085 8.399 -0.1151 0.2612 -0.4385 +12374TIP3 OH291744 8.037 10.713 9.897 0.6445 -0.2288 -0.5174 +12374TIP3 H191745 7.999 10.800 9.904 1.2967 0.1340 -1.4059 +12374TIP3 H291746 7.976 10.665 9.840 0.9559 0.0472 -1.0965 +12375TIP3 OH291747 2.484 10.502 8.363 0.5942 -0.5156 0.5550 +12375TIP3 H191748 2.504 10.455 8.443 -1.9144 -1.4243 0.7472 +12375TIP3 H291749 2.471 10.434 8.297 1.0423 0.1422 -0.2367 +12376TIP3 OH291750 5.329 11.263 8.009 -0.2067 -0.0208 -0.3719 +12376TIP3 H191751 5.296 11.294 8.094 1.2439 -3.1249 1.5400 +12376TIP3 H291752 5.397 11.325 7.986 2.3965 -1.2126 3.1116 +12377TIP3 OH291753 9.822 1.766 10.312 -0.2733 -0.1485 0.1126 +12377TIP3 H191754 9.909 1.788 10.280 -0.6618 2.1610 0.4335 +12377TIP3 H291755 9.832 1.681 10.354 1.5872 -0.3968 -0.7399 +12378TIP3 OH291756 7.006 6.741 9.619 -0.2018 0.4560 -0.6432 +12378TIP3 H191757 6.942 6.709 9.555 0.2000 0.4805 -1.0564 +12378TIP3 H291758 7.043 6.819 9.580 -2.3235 2.4349 1.0367 +12379TIP3 OH291759 7.398 0.057 8.004 0.7402 0.4454 -0.4866 +12379TIP3 H191760 7.485 0.048 7.965 1.1541 -0.3701 0.5761 +12379TIP3 H291761 7.337 0.045 7.931 1.4883 -0.5901 -0.9550 +12380TIP3 OH291762 3.170 7.007 9.279 0.3710 -0.0093 -0.3786 +12380TIP3 H191763 3.122 7.007 9.362 0.2048 1.4165 -0.4407 +12380TIP3 H291764 3.113 6.962 9.217 -1.1144 1.9676 -0.5433 +12381TIP3 OH291765 10.074 9.844 8.007 -0.1176 0.0605 -0.2009 +12381TIP3 H191766 10.063 9.756 8.043 0.4458 -0.2077 -0.6763 +12381TIP3 H291767 9.998 9.892 8.039 -1.0811 -0.9273 -0.9297 +12382TIP3 OH291768 1.107 6.124 14.833 -0.2500 -0.2167 -0.0469 +12382TIP3 H191769 1.076 6.172 14.756 -0.7609 -0.8132 -0.2219 +12382TIP3 H291770 1.055 6.044 14.834 2.1149 -1.8780 -1.0365 +12383TIP3 OH291771 10.827 5.785 10.235 0.0281 -0.2672 -0.1228 +12383TIP3 H191772 10.750 5.799 10.180 -0.6936 -0.5905 0.7969 +12383TIP3 H291773 10.829 5.859 10.295 1.7058 0.9335 -1.5312 +12384TIP3 OH291774 6.265 8.691 14.024 -0.3200 0.2466 -0.3554 +12384TIP3 H191775 6.264 8.598 14.047 -0.1526 0.5342 0.8541 +12384TIP3 H291776 6.347 8.725 14.059 -1.2647 1.2612 0.9605 +12385TIP3 OH291777 4.037 1.511 9.219 -0.0422 -0.1236 0.0086 +12385TIP3 H191778 3.999 1.431 9.183 0.7974 0.4999 -2.4607 +12385TIP3 H291779 3.973 1.579 9.199 0.5749 0.2876 -0.6146 +12386TIP3 OH291780 10.030 5.297 12.355 -0.3649 -0.0861 -0.1441 +12386TIP3 H191781 10.057 5.283 12.264 -0.0794 -0.7585 0.0384 +12386TIP3 H291782 10.112 5.301 12.404 -0.5230 0.1658 0.1007 +12387TIP3 OH291783 5.069 1.345 10.746 0.1571 0.1256 0.1405 +12387TIP3 H191784 4.983 1.340 10.705 -0.3589 -0.5768 1.2665 +12387TIP3 H291785 5.085 1.257 10.780 2.3157 -0.3967 -1.9278 +12388TIP3 OH291786 9.744 1.184 7.533 0.1218 0.1621 0.3416 +12388TIP3 H191787 9.757 1.256 7.472 2.9434 -0.7438 -0.3079 +12388TIP3 H291788 9.813 1.121 7.510 -1.7897 -2.4430 1.3108 +12389TIP3 OH291789 1.123 11.402 11.149 -0.2452 -0.3430 -0.5211 +12389TIP3 H191790 1.086 11.489 11.167 -1.5656 -1.0177 0.1769 +12389TIP3 H291791 1.055 11.357 11.100 -1.2756 -2.2832 2.4135 +12390TIP3 OH291792 7.569 11.253 8.832 -0.4913 0.1529 -0.0207 +12390TIP3 H191793 7.492 11.300 8.865 0.1966 -0.0678 1.9893 +12390TIP3 H291794 7.551 11.161 8.852 -0.2793 -0.0558 -0.7616 +12391TIP3 OH291795 8.396 8.669 12.888 0.1326 -0.6218 0.2929 +12391TIP3 H191796 8.362 8.580 12.877 2.3552 -1.4653 -0.4126 +12391TIP3 H291797 8.463 8.677 12.820 0.6801 1.2495 0.9954 +12392TIP3 OH291798 2.822 7.816 13.209 -0.2223 -0.1325 0.7813 +12392TIP3 H191799 2.820 7.909 13.186 -1.1287 -0.3957 -0.2756 +12392TIP3 H291800 2.756 7.807 13.278 0.4364 0.1321 1.4649 +12393TIP3 OH291801 8.410 4.803 10.214 0.4543 -0.1869 -0.2167 +12393TIP3 H191802 8.351 4.745 10.165 0.8343 -0.6496 -0.1369 +12393TIP3 H291803 8.409 4.769 10.303 0.5503 0.0332 -0.1315 +12394TIP3 OH291804 5.543 11.208 12.140 0.8863 -0.0642 -0.6433 +12394TIP3 H191805 5.552 11.275 12.073 -1.7455 -0.8514 -1.9357 +12394TIP3 H291806 5.589 11.132 12.105 -0.1390 -0.3451 -1.4267 +12395TIP3 OH291807 1.891 8.812 10.977 -0.2714 0.2219 -0.0859 +12395TIP3 H191808 1.868 8.735 10.926 1.0306 0.2534 -0.7822 +12395TIP3 H291809 1.926 8.874 10.912 0.6131 0.5958 0.7169 +12396TIP3 OH291810 3.224 6.822 11.316 0.2197 0.2966 1.2326 +12396TIP3 H191811 3.231 6.734 11.278 -1.0801 0.5976 0.2253 +12396TIP3 H291812 3.307 6.864 11.291 0.8398 -0.6128 1.6922 +12397TIP3 OH291813 1.433 4.653 8.622 -1.0121 -0.4107 -0.7091 +12397TIP3 H191814 1.449 4.559 8.630 -1.2439 -0.3676 0.5437 +12397TIP3 H291815 1.356 4.660 8.566 -1.7374 -1.0486 0.1708 +12398TIP3 OH291816 0.367 1.986 8.841 -0.1364 0.1274 -0.1031 +12398TIP3 H191817 0.404 1.905 8.805 -0.4081 -0.3925 0.7602 +12398TIP3 H291818 0.348 2.040 8.764 4.1398 1.2470 -0.6094 +12399TIP3 OH291819 3.940 0.868 11.716 -0.3298 0.3760 0.2738 +12399TIP3 H191820 3.892 0.860 11.798 1.2507 1.1935 1.3287 +12399TIP3 H291821 4.001 0.795 11.716 0.4394 0.9994 0.3874 +12400TIP3 OH291822 7.309 10.311 10.600 -0.6028 -0.7052 0.1765 +12400TIP3 H191823 7.217 10.293 10.618 -0.4180 -0.3045 1.6461 +12400TIP3 H291824 7.317 10.303 10.505 -2.0838 -1.0255 0.0586 +12401TIP3 OH291825 0.215 0.044 12.358 -0.0451 -0.8334 0.0651 +12401TIP3 H191826 0.295 0.032 12.409 0.3142 0.3490 -0.1899 +12401TIP3 H291827 0.237 0.111 12.294 -1.5788 0.3893 0.7514 +12402TIP3 OH291828 3.371 2.000 11.757 -0.0405 -0.5679 -0.0806 +12402TIP3 H191829 3.288 1.953 11.767 0.5957 -2.3969 -2.2882 +12402TIP3 H291830 3.370 2.066 11.826 -2.4340 -1.8029 1.2124 +12403TIP3 OH291831 9.317 5.535 8.263 -0.4022 0.2205 0.2416 +12403TIP3 H191832 9.310 5.518 8.357 1.4415 -0.7482 0.2375 +12403TIP3 H291833 9.258 5.471 8.223 -0.8992 0.3770 0.7085 +12404TIP3 OH291834 10.855 10.102 10.141 -0.4913 0.1825 -0.6840 +12404TIP3 H191835 10.770 10.142 10.158 -1.2687 -0.6092 -2.4186 +12404TIP3 H291836 10.839 10.008 10.149 0.7700 0.0640 1.0892 +12405TIP3 OH291837 10.901 9.579 11.052 -0.2702 -0.3646 0.7100 +12405TIP3 H191838 10.897 9.547 10.962 -0.9434 -0.1790 0.6653 +12405TIP3 H291839 10.922 9.672 11.043 0.0787 -0.4387 0.7644 +12406TIP3 OH291840 7.640 5.262 8.884 0.1107 0.2728 -0.0477 +12406TIP3 H191841 7.574 5.302 8.828 -0.1103 0.4410 0.3268 +12406TIP3 H291842 7.600 5.180 8.914 -0.1666 0.6574 0.6492 +12407TIP3 OH291843 9.356 1.324 12.940 -0.1290 -0.2446 -0.3170 +12407TIP3 H191844 9.447 1.294 12.934 -0.2860 -1.4142 1.8222 +12407TIP3 H291845 9.357 1.386 13.013 -1.0576 -0.4222 -0.1436 +12408TIP3 OH291846 4.710 2.839 11.546 -0.7109 0.1460 0.1081 +12408TIP3 H191847 4.804 2.853 11.532 -0.8225 1.1959 0.3790 +12408TIP3 H291848 4.689 2.764 11.490 -0.2964 1.6395 -2.1982 +12409TIP3 OH291849 4.612 5.237 8.414 -0.0363 -0.0031 0.2681 +12409TIP3 H191850 4.642 5.319 8.455 1.0102 -0.3518 0.2337 +12409TIP3 H291851 4.681 5.174 8.434 -1.2035 -1.0974 0.9661 +12410TIP3 OH291852 3.353 0.021 14.568 -0.0258 0.1102 0.0109 +12410TIP3 H191853 3.268 0.043 14.530 -0.1093 0.4140 0.3635 +12410TIP3 H291854 3.386 0.105 14.600 0.1855 -0.0894 0.3128 +12411TIP3 OH291855 2.761 1.691 14.614 0.1116 -0.0248 0.4314 +12411TIP3 H191856 2.801 1.611 14.647 1.3619 0.5570 0.3505 +12411TIP3 H291857 2.830 1.757 14.619 -0.3571 0.6303 -1.1776 +12412TIP3 OH291858 7.156 1.728 12.656 -0.2018 0.2018 -0.4559 +12412TIP3 H191859 7.221 1.666 12.622 -0.9334 -0.8967 0.0927 +12412TIP3 H291860 7.097 1.675 12.710 -0.6740 1.4305 0.3009 +12413TIP3 OH291861 8.192 7.110 12.614 -0.2683 -0.1310 -0.0205 +12413TIP3 H191862 8.235 7.035 12.655 -1.1623 -0.4260 0.4007 +12413TIP3 H291863 8.247 7.131 12.538 0.9671 -0.0762 0.8691 +12414TIP3 OH291864 8.048 1.602 7.978 -0.0401 0.0839 0.3843 +12414TIP3 H191865 8.008 1.632 8.059 -1.5604 0.1530 -0.3650 +12414TIP3 H291866 8.085 1.681 7.939 -0.4353 0.2751 0.3928 +12415TIP3 OH291867 8.506 2.946 13.595 0.3462 0.5680 0.2609 +12415TIP3 H191868 8.420 2.973 13.628 -1.4756 -2.8143 -1.2238 +12415TIP3 H291869 8.553 2.917 13.673 -0.6352 0.5475 0.8671 +12416TIP3 OH291870 8.031 3.799 11.544 0.1388 -0.3339 -0.3075 +12416TIP3 H191871 7.976 3.736 11.590 0.2488 -0.2919 -0.1186 +12416TIP3 H291872 8.119 3.784 11.578 0.0238 0.5269 0.3928 +12417TIP3 OH291873 5.893 11.500 13.161 -0.1532 0.1555 -0.1324 +12417TIP3 H191874 5.864 11.576 13.211 -0.2941 -1.4698 2.4485 +12417TIP3 H291875 5.834 11.430 13.188 -1.4018 -0.5160 -4.0261 +12418TIP3 OH291876 4.736 6.467 9.197 0.7077 -0.2717 0.5376 +12418TIP3 H191877 4.764 6.401 9.133 1.0838 -0.9327 1.3575 +12418TIP3 H291878 4.817 6.510 9.224 0.5685 -0.1088 0.6940 +12419TIP3 OH291879 1.874 4.952 10.361 -0.6423 -0.0431 -0.0698 +12419TIP3 H191880 1.803 4.991 10.411 -1.2803 -0.4722 -0.6304 +12419TIP3 H291881 1.947 5.013 10.372 -1.1495 0.4969 0.3533 +12420TIP3 OH291882 11.202 5.980 12.978 0.3058 0.0800 -0.1744 +12420TIP3 H191883 11.286 5.937 12.962 -1.0239 -3.8441 2.1338 +12420TIP3 H291884 11.225 6.060 13.026 2.7576 0.1380 -1.3023 +12421TIP3 OH291885 3.342 7.389 13.252 -0.2209 -0.3881 -0.0648 +12421TIP3 H191886 3.278 7.369 13.182 -1.4981 0.4970 0.8087 +12421TIP3 H291887 3.426 7.393 13.207 -1.1063 0.9380 -1.7212 +12422TIP3 OH291888 2.549 4.277 14.239 -0.7713 0.2353 -0.1633 +12422TIP3 H191889 2.575 4.365 14.214 -1.1029 0.3200 -0.2116 +12422TIP3 H291890 2.521 4.285 14.331 -0.7871 0.1774 -0.1631 +12423TIP3 OH291891 6.735 8.372 15.144 0.0764 0.2203 0.8697 +12423TIP3 H191892 6.744 8.277 15.145 -0.5376 0.1487 2.8050 +12423TIP3 H291893 6.825 8.405 15.144 0.3252 -0.3034 -1.2346 +12424TIP3 OH291894 0.804 6.565 14.095 -0.2774 -0.9500 -0.5159 +12424TIP3 H191895 0.745 6.491 14.084 0.1818 -1.3859 -0.1284 +12424TIP3 H291896 0.749 6.642 14.083 -1.4281 -1.2877 1.9271 +12425TIP3 OH291897 5.394 6.818 10.772 -0.0920 -0.4053 -0.1667 +12425TIP3 H191898 5.462 6.751 10.768 0.1183 -0.1561 -0.9309 +12425TIP3 H291899 5.443 6.901 10.772 -0.3865 -0.2245 -0.7829 +12426TIP3 OH291900 11.356 8.572 7.948 0.4823 0.4407 0.1665 +12426TIP3 H191901 11.374 8.487 7.907 1.1332 0.8190 -0.3526 +12426TIP3 H291902 11.300 8.551 8.022 1.6518 -0.5971 0.7886 +12427TIP3 OH291903 1.426 4.091 13.004 -0.4417 0.1502 0.6445 +12427TIP3 H191904 1.504 4.086 13.060 -0.4990 0.2182 0.7304 +12427TIP3 H291905 1.429 4.178 12.966 0.5094 -0.4786 -0.7935 +12428TIP3 OH291906 7.819 7.919 8.302 -0.0050 -0.1918 0.2079 +12428TIP3 H191907 7.826 7.824 8.306 0.1411 -0.3623 -2.3488 +12428TIP3 H291908 7.829 7.940 8.209 -0.4414 2.3001 0.6453 +12429TIP3 OH291909 5.280 3.173 9.611 0.3613 0.0365 0.4176 +12429TIP3 H191910 5.345 3.212 9.552 -0.7721 -0.0411 -0.9508 +12429TIP3 H291911 5.201 3.165 9.557 -0.6341 -0.3511 1.8815 +12430TIP3 OH291912 4.202 10.493 7.773 0.5209 0.1373 0.4783 +12430TIP3 H191913 4.137 10.538 7.720 0.1913 -0.4965 0.3395 +12430TIP3 H291914 4.257 10.447 7.710 0.0283 -0.7501 0.6860 +12431TIP3 OH291915 10.071 10.120 8.870 0.1713 -0.1540 0.0984 +12431TIP3 H191916 10.092 10.187 8.936 -0.7031 -0.1585 0.3898 +12431TIP3 H291917 9.976 10.122 8.864 0.2378 -0.2180 -1.1093 +12432TIP3 OH291918 3.038 8.145 13.856 0.3723 0.0196 0.5279 +12432TIP3 H191919 2.990 8.219 13.894 1.8272 1.6609 -0.6884 +12432TIP3 H291920 3.000 8.134 13.769 2.3440 1.5795 -0.5973 +12433TIP3 OH291921 5.490 2.038 7.757 0.0254 -0.1574 0.0195 +12433TIP3 H191922 5.504 1.957 7.709 -0.6621 0.5301 -1.3867 +12433TIP3 H291923 5.541 2.103 7.711 -1.2350 0.6698 -0.2629 +12434TIP3 OH291924 1.045 7.357 14.192 -0.0605 -0.1948 0.0118 +12434TIP3 H191925 0.954 7.379 14.212 -0.5057 -1.0485 -0.9959 +12434TIP3 H291926 1.088 7.353 14.277 -1.3199 -1.2755 0.6378 +12435TIP3 OH291927 0.864 0.047 10.523 -0.7242 0.1042 0.0778 +12435TIP3 H191928 0.939 -0.011 10.523 -1.5719 -1.0697 -1.2700 +12435TIP3 H291929 0.891 0.121 10.468 0.1518 0.7423 1.3224 +12436TIP3 OH291930 2.646 3.851 10.070 -0.3690 -0.0486 -0.1030 +12436TIP3 H191931 2.642 3.942 10.040 -0.5940 0.7356 2.1417 +12436TIP3 H291932 2.633 3.856 10.165 0.3818 -2.3635 0.1874 +12437TIP3 OH291933 5.174 6.764 10.107 -0.0763 0.2422 -0.1059 +12437TIP3 H191934 5.171 6.855 10.136 -1.6817 0.1934 -0.0087 +12437TIP3 H291935 5.124 6.716 10.173 -0.9185 -0.3927 -1.1785 +12438TIP3 OH291936 2.729 1.486 10.822 -0.4203 -0.2279 -0.3514 +12438TIP3 H191937 2.753 1.480 10.914 1.4018 -3.3779 -0.8687 +12438TIP3 H291938 2.785 1.557 10.787 2.2918 -1.9676 0.1757 +12439TIP3 OH291939 10.188 1.115 15.318 0.0886 0.0145 -0.1962 +12439TIP3 H191940 10.224 1.044 15.371 1.5361 -1.3739 -2.8604 +12439TIP3 H291941 10.093 1.102 15.321 0.0639 0.2456 2.2617 +12440TIP3 OH291942 9.081 9.224 8.546 -0.0723 0.0955 0.0697 +12440TIP3 H191943 9.059 9.310 8.580 -1.1902 0.2621 -1.0059 +12440TIP3 H291944 9.008 9.201 8.488 0.6963 -1.1249 -0.4698 +12441TIP3 OH291945 5.226 4.344 9.219 -0.0365 -0.0231 -0.9823 +12441TIP3 H191946 5.318 4.363 9.197 0.4951 0.2223 1.1957 +12441TIP3 H291947 5.176 4.379 9.145 1.5385 1.1796 -1.5468 +12442TIP3 OH291948 0.658 3.567 14.431 -0.0172 0.6145 -0.9690 +12442TIP3 H191949 0.572 3.583 14.470 0.7001 -0.2065 1.0873 +12442TIP3 H291950 0.711 3.642 14.458 0.9703 -0.8110 1.2521 +12443TIP3 OH291951 5.537 10.078 14.807 -0.6724 -0.1686 0.2667 +12443TIP3 H191952 5.484 10.088 14.886 -1.9908 -0.1292 -0.5789 +12443TIP3 H291953 5.542 10.165 14.769 -0.4709 -0.2727 0.0470 +12444TIP3 OH291954 3.672 5.366 10.091 0.1446 0.0775 0.5869 +12444TIP3 H191955 3.740 5.342 10.155 0.3027 -0.3521 0.2633 +12444TIP3 H291956 3.679 5.299 10.023 -0.2548 0.3356 0.2900 +12445TIP3 OH291957 0.503 3.820 12.737 0.0748 -0.0969 -0.2321 +12445TIP3 H191958 0.594 3.851 12.738 0.1982 -0.4620 0.1190 +12445TIP3 H291959 0.477 3.822 12.829 -0.5435 0.7784 -0.4126 +12446TIP3 OH291960 1.915 10.084 10.066 -0.0130 0.9889 -0.4524 +12446TIP3 H191961 1.901 10.138 9.989 -1.0305 2.6295 0.8215 +12446TIP3 H291962 1.851 10.013 10.058 0.4043 0.7095 -1.4598 +12447TIP3 OH291963 2.998 1.684 12.806 -0.0469 -0.0338 0.0879 +12447TIP3 H191964 2.978 1.615 12.743 -0.3862 0.3668 -0.2504 +12447TIP3 H291965 3.060 1.741 12.759 0.9074 -0.5594 0.6625 +12448TIP3 OH291966 0.579 9.592 8.122 -0.1706 -0.1618 0.3337 +12448TIP3 H191967 0.547 9.505 8.102 1.9251 -0.7868 -0.6272 +12448TIP3 H291968 0.673 9.589 8.102 0.0305 2.2359 0.5085 +12449TIP3 OH291969 2.057 1.161 9.955 -0.4772 -0.2016 -0.0353 +12449TIP3 H191970 2.080 1.102 9.883 -1.2716 -1.7808 0.9307 +12449TIP3 H291971 1.973 1.126 9.987 1.1084 -1.2648 3.3368 +12450TIP3 OH291972 0.868 2.160 9.994 0.1200 -0.3792 -0.7171 +12450TIP3 H191973 0.955 2.146 10.030 -0.5708 -0.4275 1.0673 +12450TIP3 H291974 0.864 2.104 9.917 1.4058 -0.9739 -0.3739 +12451TIP3 OH291975 6.552 11.231 12.492 0.1202 -0.3539 -0.0825 +12451TIP3 H191976 6.560 11.165 12.423 -0.2391 -0.4586 -0.0276 +12451TIP3 H291977 6.546 11.314 12.445 2.0301 -0.1916 -0.1191 +12452TIP3 OH291978 7.351 4.980 10.661 0.4833 0.3854 0.3012 +12452TIP3 H191979 7.266 4.972 10.619 -0.1468 -1.4559 1.7889 +12452TIP3 H291980 7.391 4.894 10.651 0.5502 0.0477 2.8780 +12453TIP3 OH291981 9.994 4.101 8.302 -0.5514 -0.1699 0.5854 +12453TIP3 H191982 10.085 4.078 8.281 -0.3450 0.6721 0.5329 +12453TIP3 H291983 10.000 4.182 8.352 -1.3521 0.9239 -0.9846 +12454TIP3 OH291984 11.448 4.408 14.833 -0.5166 0.1175 0.1376 +12454TIP3 H191985 11.363 4.365 14.840 -1.3220 1.1615 -2.1603 +12454TIP3 H291986 11.508 4.338 14.809 -0.4446 -0.8179 2.7718 +12455TIP3 OH291987 7.929 0.613 11.539 0.1218 0.2642 0.3697 +12455TIP3 H191988 7.991 0.545 11.566 0.4737 0.1013 -0.8222 +12455TIP3 H291989 7.854 0.565 11.505 0.3201 0.4622 -0.3624 +12456TIP3 OH291990 3.573 10.053 11.291 0.0026 0.2394 0.0929 +12456TIP3 H191991 3.641 10.032 11.226 0.8689 0.3899 0.9294 +12456TIP3 H291992 3.579 9.983 11.355 0.1161 0.8273 0.7400 +12457TIP3 OH291993 4.829 9.662 14.539 0.4329 -0.2976 -0.0404 +12457TIP3 H191994 4.746 9.633 14.577 1.1736 -0.8864 1.1998 +12457TIP3 H291995 4.804 9.724 14.470 -1.0897 -1.6259 -0.7520 +12458TIP3 OH291996 9.398 8.441 8.926 0.3156 0.0152 -0.6485 +12458TIP3 H191997 9.485 8.470 8.954 0.7504 -0.0663 -1.8565 +12458TIP3 H291998 9.342 8.518 8.938 0.6411 0.1946 -0.2706 +12459TIP3 OH291999 2.273 8.097 13.239 0.2166 0.3649 0.1339 +12459TIP3 H192000 2.290 8.123 13.330 -0.3141 -0.8553 0.5984 +12459TIP3 H292001 2.181 8.073 13.237 0.9132 -2.7470 0.1025 +12460TIP3 OH292002 11.374 7.279 9.932 -0.0571 -0.0630 -0.3063 +12460TIP3 H192003 11.354 7.356 9.878 0.1557 0.5404 0.4541 +12460TIP3 H292004 11.457 7.247 9.897 0.6356 0.9703 0.3201 +12461TIP3 OH292005 3.551 0.506 13.967 -0.4657 -0.2882 0.1911 +12461TIP3 H192006 3.571 0.597 13.991 0.8219 -0.3348 -0.6288 +12461TIP3 H292007 3.560 0.504 13.872 -2.7951 -0.7472 -0.0740 +12462TIP3 OH292008 0.691 9.336 9.054 -0.2380 -0.5819 0.2121 +12462TIP3 H192009 0.641 9.407 9.096 -0.4904 -0.7482 0.1907 +12462TIP3 H292010 0.763 9.381 9.010 -0.2000 -0.3670 0.4863 +12463TIP3 OH292011 4.980 8.987 9.180 -0.5482 0.2188 -0.1009 +12463TIP3 H192012 4.904 9.039 9.205 -1.6434 -1.6586 0.6385 +12463TIP3 H292013 4.949 8.897 9.181 1.5073 -0.5433 -0.4966 +12464TIP3 OH292014 5.294 9.751 10.253 0.0241 0.3741 0.6527 +12464TIP3 H192015 5.291 9.661 10.286 0.5397 0.1584 0.1268 +12464TIP3 H292016 5.216 9.759 10.198 0.3240 0.0243 0.1614 +12465TIP3 OH292017 0.667 3.293 13.638 0.2177 -0.2037 0.2886 +12465TIP3 H192018 0.582 3.281 13.681 0.5657 -1.5665 0.6295 +12465TIP3 H292019 0.730 3.248 13.695 1.1334 0.5109 -0.1259 +12466TIP3 OH292020 5.543 7.629 8.325 0.0381 0.3150 -0.3187 +12466TIP3 H192021 5.631 7.614 8.292 -0.0546 0.0327 -0.4446 +12466TIP3 H292022 5.528 7.722 8.313 0.7615 0.6005 0.7993 +12467TIP3 OH292023 7.881 8.043 9.616 -0.0922 -0.2051 -0.0415 +12467TIP3 H192024 7.876 8.008 9.527 0.5560 -0.2764 -0.0568 +12467TIP3 H292025 7.974 8.064 9.628 -0.3155 0.6198 0.3037 +12468TIP3 OH292026 1.968 3.187 8.646 -0.3081 -0.1139 0.3672 +12468TIP3 H192027 1.964 3.185 8.741 1.1718 1.5790 0.5034 +12468TIP3 H292028 1.964 3.280 8.623 0.6990 -0.4011 -1.1271 +12469TIP3 OH292029 5.500 3.178 12.063 -0.5669 -0.8032 -0.0480 +12469TIP3 H192030 5.413 3.207 12.036 -0.1470 1.3733 0.7902 +12469TIP3 H292031 5.509 3.209 12.153 1.6206 0.3724 -0.5952 +12470TIP3 OH292032 1.275 0.785 8.344 -0.6136 0.7081 0.3738 +12470TIP3 H192033 1.223 0.835 8.406 -0.9734 1.7730 -0.7494 +12470TIP3 H292034 1.214 0.763 8.274 -0.2739 -0.6685 0.4757 +12471TIP3 OH292035 1.481 5.932 8.476 -0.6096 0.0664 -0.3318 +12471TIP3 H192036 1.572 5.924 8.502 -0.6971 -1.5337 -0.4379 +12471TIP3 H292037 1.457 6.022 8.499 0.3491 -0.1520 1.7671 +12472TIP3 OH292038 2.996 5.414 14.060 0.1560 -0.0557 -0.5878 +12472TIP3 H192039 3.070 5.439 14.115 0.3680 -0.4144 -0.7094 +12472TIP3 H292040 3.007 5.320 14.046 -0.1122 -0.0393 -0.9210 +12473TIP3 OH292041 9.726 0.499 14.730 0.0385 0.9274 0.1710 +12473TIP3 H192042 9.712 0.466 14.819 -0.3391 -0.3188 -0.3202 +12473TIP3 H292043 9.658 0.565 14.719 0.5940 1.6748 1.0731 +12474TIP3 OH292044 3.368 4.930 14.166 -0.0705 0.4180 0.4835 +12474TIP3 H192045 3.423 4.953 14.091 0.2654 -1.1975 0.2175 +12474TIP3 H292046 3.293 4.989 14.158 1.0367 1.8592 0.2042 +12475TIP3 OH292047 7.485 8.143 15.343 0.0488 -0.4000 -0.4081 +12475TIP3 H192048 7.407 8.197 15.327 -1.1191 -0.8588 2.8301 +12475TIP3 H292049 7.547 8.204 15.383 2.0139 0.2476 -4.0320 +12476TIP3 OH292050 10.348 8.508 8.462 0.3127 -0.0709 -0.2845 +12476TIP3 H192051 10.394 8.495 8.545 1.8479 2.4628 -0.6302 +12476TIP3 H292052 10.282 8.574 8.481 -1.7236 -1.9871 -0.3511 +12477TIP3 OH292053 10.504 7.764 12.253 -0.1494 -0.8065 0.3267 +12477TIP3 H192054 10.594 7.741 12.227 0.1359 -0.3490 0.8785 +12477TIP3 H292055 10.516 7.827 12.324 -0.9014 0.0258 -0.2638 +12478TIP3 OH292056 0.519 5.536 12.231 -0.0405 0.0817 -0.3644 +12478TIP3 H192057 0.455 5.474 12.196 0.1792 -0.7495 0.6894 +12478TIP3 H292058 0.603 5.504 12.200 0.0895 -0.2485 0.3211 +12479TIP3 OH292059 10.146 11.105 8.424 0.0877 0.5903 -0.8366 +12479TIP3 H192060 10.206 11.174 8.395 0.5673 0.2621 -0.6268 +12479TIP3 H292061 10.095 11.145 8.495 -0.8129 1.2674 -1.8283 +12480TIP3 OH292062 8.233 0.181 8.106 -0.0958 0.2904 0.0627 +12480TIP3 H192063 8.289 0.162 8.031 1.2091 -0.1045 1.1092 +12480TIP3 H292064 8.265 0.124 8.175 -1.7136 0.1584 0.7477 +12481TIP3 OH292065 1.213 10.201 13.609 0.0406 0.2789 -0.0093 +12481TIP3 H192066 1.194 10.108 13.602 0.5559 0.1110 0.6530 +12481TIP3 H292067 1.309 10.206 13.607 0.0503 0.6960 0.9108 +12482TIP3 OH292068 5.862 7.753 9.237 0.5116 0.2386 -0.0534 +12482TIP3 H192069 5.849 7.836 9.283 -0.8813 0.3086 -0.5148 +12482TIP3 H292070 5.863 7.777 9.144 -2.6268 -0.4606 -0.3893 +12483TIP3 OH292071 6.561 3.054 13.512 0.0948 -0.2350 -0.0233 +12483TIP3 H192072 6.571 3.124 13.576 0.2169 -0.5269 0.2802 +12483TIP3 H292073 6.467 3.037 13.508 -0.1821 1.3563 -1.6319 +12484TIP3 OH292074 4.078 6.483 13.923 0.4314 0.1290 0.1933 +12484TIP3 H192075 4.141 6.492 13.851 -1.1298 0.2541 -1.2273 +12484TIP3 H292076 3.994 6.502 13.883 -0.5509 -0.2414 1.9916 +12485TIP3 OH292077 2.443 8.499 10.685 0.2716 -0.2555 -0.3449 +12485TIP3 H192078 2.437 8.541 10.599 -0.3702 0.8430 0.2300 +12485TIP3 H292079 2.467 8.569 10.745 -2.0568 -0.3853 0.8485 +12486TIP3 OH292080 0.748 6.160 7.631 -0.8603 -0.0943 -0.1723 +12486TIP3 H192081 0.784 6.232 7.580 2.2305 -1.0319 0.4760 +12486TIP3 H292082 0.703 6.105 7.566 0.8314 0.0215 -1.5183 +12487TIP3 OH292083 0.118 4.952 12.578 0.4102 0.4025 0.5985 +12487TIP3 H192084 0.204 4.992 12.564 -0.0764 1.9025 1.6889 +12487TIP3 H292085 0.086 4.992 12.658 -2.2372 1.5132 -0.9003 +12488TIP3 OH292086 7.603 9.834 13.312 0.1383 -0.7859 0.1589 +12488TIP3 H192087 7.655 9.847 13.233 2.9016 2.3282 2.2017 +12488TIP3 H292088 7.592 9.739 13.319 -0.6029 -1.1961 -4.0361 +12489TIP3 OH292089 7.700 8.162 9.774 -0.4541 -0.2540 -0.2712 +12489TIP3 H192090 7.746 8.095 9.723 -0.0515 -0.3979 0.2692 +12489TIP3 H292091 7.609 8.156 9.746 -0.1679 -0.0384 -1.2839 +12490TIP3 OH292092 5.782 4.187 6.937 -0.0607 -0.3254 -0.7896 +12490TIP3 H192093 5.695 4.149 6.931 0.4784 -1.5344 -1.3053 +12490TIP3 H292094 5.815 4.159 7.022 -0.1814 0.1383 -0.5907 +12491TIP3 OH292095 11.398 0.474 12.292 0.4443 -0.1935 0.1824 +12491TIP3 H192096 11.327 0.452 12.231 0.6175 0.3709 -0.2235 +12491TIP3 H292097 11.353 0.489 12.376 -0.0085 0.8650 -0.2317 +12492TIP3 OH292098 4.595 4.230 13.808 -0.1132 -0.0041 0.2365 +12492TIP3 H192099 4.526 4.204 13.869 0.4708 -2.2876 0.0078 +12492TIP3 H292100 4.675 4.191 13.845 0.8892 1.6408 -0.0996 +12493TIP3 OH292101 0.870 3.495 11.889 -0.2845 0.0493 -0.1777 +12493TIP3 H192102 0.921 3.501 11.970 -1.1270 -2.0633 0.5682 +12493TIP3 H292103 0.782 3.522 11.913 -0.0456 1.7169 -0.9987 +12494TIP3 OH292104 7.980 6.862 10.154 0.7569 -0.1288 -0.3182 +12494TIP3 H192105 7.908 6.813 10.194 -0.0990 0.8143 -0.6792 +12494TIP3 H292106 7.997 6.817 10.072 2.2261 -1.8106 0.8127 +12495TIP3 OH292107 5.375 3.767 11.551 -0.2605 0.5763 -0.4176 +12495TIP3 H192108 5.464 3.731 11.554 0.4444 2.2957 0.8790 +12495TIP3 H292109 5.333 3.733 11.631 0.2944 2.2213 0.6260 +12496TIP3 OH292110 10.170 0.658 8.929 0.1739 -0.0467 0.4047 +12496TIP3 H192111 10.246 0.620 8.885 -0.4488 -0.6948 -0.1369 +12496TIP3 H292112 10.095 0.612 8.891 -0.4433 0.0485 1.4604 +12497TIP3 OH292113 6.839 1.475 13.009 0.0870 0.2490 0.1832 +12497TIP3 H192114 6.914 1.442 12.960 0.5744 -0.0696 1.1228 +12497TIP3 H292115 6.863 1.564 13.033 -0.1462 0.4001 -0.1344 +12498TIP3 OH292116 0.062 7.811 12.315 -0.1483 -0.7486 -0.3367 +12498TIP3 H192117 0.071 7.716 12.316 0.3916 -0.7421 2.2379 +12498TIP3 H292118 0.144 7.843 12.353 -0.9429 0.6586 0.2592 +12499TIP3 OH292119 4.188 2.341 15.247 -0.2062 -0.6830 0.6342 +12499TIP3 H192120 4.225 2.310 15.330 2.0500 -0.1716 -0.1115 +12499TIP3 H292121 4.153 2.428 15.267 0.7182 -0.3828 0.9588 +12500TIP3 OH292122 5.369 1.809 13.693 -0.2420 -0.3462 -0.4349 +12500TIP3 H192123 5.365 1.798 13.598 -0.8037 0.7570 -0.5495 +12500TIP3 H292124 5.440 1.872 13.707 -0.9283 0.3859 -0.2096 +12501TIP3 OH292125 9.868 0.254 12.164 0.3631 0.3347 -0.0928 +12501TIP3 H192126 9.803 0.197 12.122 0.5602 -0.6375 0.8604 +12501TIP3 H292127 9.908 0.303 12.092 -0.6905 0.1853 -0.8045 +12502TIP3 OH292128 11.248 3.938 13.758 0.0269 -0.3604 0.5199 +12502TIP3 H192129 11.223 4.030 13.750 -1.2516 -0.5782 1.7755 +12502TIP3 H292130 11.258 3.908 13.667 1.9372 1.3560 0.0706 +12503TIP3 OH292131 10.733 6.542 14.283 -0.0945 -0.3421 0.2900 +12503TIP3 H192132 10.820 6.571 14.255 -0.3793 0.5657 0.3118 +12503TIP3 H292133 10.676 6.617 14.267 -0.5568 -0.3221 1.8526 +12504TIP3 OH292134 6.409 5.209 12.483 -0.4370 0.1541 0.3488 +12504TIP3 H192135 6.355 5.189 12.560 -1.7415 -0.6804 -0.7376 +12504TIP3 H292136 6.437 5.300 12.496 -3.0686 1.0245 0.4576 +12505TIP3 OH292137 7.280 1.815 13.111 1.0043 -0.1084 -0.1194 +12505TIP3 H192138 7.295 1.724 13.136 1.1733 -0.3703 -1.1555 +12505TIP3 H292139 7.308 1.865 13.188 -1.6742 -1.0055 1.5964 +12506TIP3 OH292140 9.442 4.954 11.113 0.0524 0.0219 0.5276 +12506TIP3 H192141 9.522 4.928 11.067 -2.2169 -2.6245 -2.3025 +12506TIP3 H292142 9.416 5.035 11.071 -0.0065 -0.3800 -0.2164 +12507TIP3 OH292143 0.745 3.882 7.816 0.0085 -0.3911 -0.7836 +12507TIP3 H192144 0.767 3.799 7.857 -0.0372 -0.2763 -0.5271 +12507TIP3 H292145 0.826 3.910 7.774 0.1190 -0.3889 -0.5672 +12508TIP3 OH292146 5.822 7.963 11.411 -0.1515 0.2485 0.1680 +12508TIP3 H192147 5.796 8.020 11.484 0.1637 -0.4052 0.7953 +12508TIP3 H292148 5.769 7.884 11.422 -1.1754 0.7097 -1.1577 +12509TIP3 OH292149 0.662 5.464 8.091 0.6199 0.1442 -0.2012 +12509TIP3 H192150 0.632 5.406 8.021 -0.0188 -0.7806 0.8071 +12509TIP3 H292151 0.583 5.485 8.141 1.3935 -1.2112 1.6899 +12510TIP3 OH292152 8.603 4.031 10.819 -0.0861 0.1003 0.1617 +12510TIP3 H192153 8.527 4.089 10.812 -0.9359 -0.9420 0.3761 +12510TIP3 H292154 8.587 3.962 10.755 1.3523 0.5554 -0.7328 +12511TIP3 OH292155 8.450 6.873 10.631 0.5587 0.5450 0.3700 +12511TIP3 H192156 8.404 6.927 10.566 0.4959 1.5705 1.2468 +12511TIP3 H292157 8.422 6.783 10.611 0.8913 0.7812 -1.2928 +12512TIP3 OH292158 7.593 4.492 10.771 0.5718 -0.2041 -0.2386 +12512TIP3 H192159 7.540 4.558 10.727 -0.4942 -1.1108 -0.3583 +12512TIP3 H292160 7.669 4.479 10.714 0.0380 -0.1524 -0.9724 +12513TIP3 OH292161 7.038 6.332 12.433 0.2815 0.1351 -0.5889 +12513TIP3 H192162 7.110 6.271 12.415 -0.8279 -1.4376 0.1262 +12513TIP3 H292163 7.063 6.374 12.515 1.2713 1.0383 -1.3154 +12514TIP3 OH292164 10.839 5.832 8.012 0.3734 -0.3941 -0.1131 +12514TIP3 H192165 10.766 5.808 8.069 2.5797 -3.2559 1.7944 +12514TIP3 H292166 10.850 5.926 8.026 -1.5389 -0.3102 1.2107 +12515TIP3 OH292167 0.175 4.378 8.824 0.3272 0.0844 0.1045 +12515TIP3 H192168 0.262 4.412 8.803 0.3709 0.6517 1.1512 +12515TIP3 H292169 0.130 4.374 8.739 1.0013 0.8449 -0.3014 +12516TIP3 OH292170 6.915 8.880 12.863 0.1859 -0.3850 -0.8048 +12516TIP3 H192171 6.989 8.864 12.922 -0.6633 -2.4678 -0.2165 +12516TIP3 H292172 6.954 8.883 12.776 1.0857 -0.3647 -0.4165 +12517TIP3 OH292173 3.246 8.675 11.441 -0.1242 0.4979 0.1359 +12517TIP3 H192174 3.215 8.650 11.354 0.9705 -0.2081 -0.0760 +12517TIP3 H292175 3.241 8.594 11.492 -0.3394 0.8013 0.6030 +12518TIP3 OH292176 11.239 9.530 7.798 0.8731 -0.2498 -0.0352 +12518TIP3 H192177 11.210 9.539 7.707 -0.4541 -2.0328 0.1428 +12518TIP3 H292178 11.260 9.437 7.806 0.5542 -0.2042 1.5757 +12519TIP3 OH292179 4.235 9.093 10.134 0.0035 -0.7615 0.5850 +12519TIP3 H192180 4.151 9.059 10.165 0.4073 -1.7258 0.6426 +12519TIP3 H292181 4.211 9.171 10.084 -1.0241 -1.5743 -0.2431 +12520TIP3 OH292182 5.528 10.813 9.628 -0.2746 -0.5484 0.4625 +12520TIP3 H192183 5.556 10.741 9.684 -0.0247 -0.5118 0.3900 +12520TIP3 H292184 5.524 10.775 9.540 -0.3730 -0.5324 0.4599 +12521TIP3 OH292185 9.942 9.024 8.219 -0.4656 -0.3699 0.2443 +12521TIP3 H192186 9.996 8.962 8.170 -0.8453 -0.7684 0.3258 +12521TIP3 H292187 9.900 8.972 8.287 0.0309 0.1798 0.9869 +12522TIP3 OH292188 2.384 6.166 10.021 0.2897 -0.1256 0.1554 +12522TIP3 H192189 2.294 6.134 10.023 0.6702 -1.3029 -0.3502 +12522TIP3 H292190 2.436 6.095 10.060 1.0805 0.1930 -0.2884 +12523TIP3 OH292191 2.662 10.292 9.741 -0.3004 0.6724 0.1754 +12523TIP3 H192192 2.648 10.283 9.647 -0.4488 -0.6402 0.3013 +12523TIP3 H292193 2.757 10.286 9.752 -0.3076 0.4955 0.1398 +12524TIP3 OH292194 10.439 3.206 15.486 -0.3520 0.6804 0.1292 +12524TIP3 H192195 10.347 3.191 15.506 -0.3375 -0.7821 -0.7810 +12524TIP3 H292196 10.487 3.154 15.551 -0.0744 2.8831 1.7896 +12525TIP3 OH292197 5.289 5.089 12.936 0.0731 0.4736 -0.3136 +12525TIP3 H192198 5.324 5.000 12.930 0.6152 0.6233 0.5570 +12525TIP3 H292199 5.206 5.079 12.982 0.3371 0.4718 0.1615 +12526TIP3 OH292200 3.580 1.990 13.458 -0.3174 0.4345 0.7466 +12526TIP3 H192201 3.534 1.913 13.492 -0.1333 0.4385 1.0078 +12526TIP3 H292202 3.673 1.965 13.460 -0.3096 0.3764 0.0974 +12527TIP3 OH292203 9.206 6.599 12.003 0.1543 -0.0039 0.0042 +12527TIP3 H192204 9.260 6.612 11.924 -0.0321 -0.7964 -0.2554 +12527TIP3 H292205 9.146 6.529 11.980 -0.5743 0.4434 0.5192 +12528TIP3 OH292206 1.014 6.486 13.933 -0.0417 -0.2760 0.4749 +12528TIP3 H192207 0.942 6.494 13.995 0.1242 0.3838 0.5931 +12528TIP3 H292208 1.050 6.575 13.926 -2.2879 0.5450 -3.2981 +12529TIP3 OH292209 2.898 0.036 8.502 -0.3271 -0.0140 0.3509 +12529TIP3 H192210 2.986 0.064 8.527 -0.4490 -1.6115 2.9672 +12529TIP3 H292211 2.878 0.088 8.424 1.8462 2.3871 1.2204 +12530TIP3 OH292212 7.151 6.449 11.092 0.1088 -0.3478 0.2111 +12530TIP3 H192213 7.184 6.537 11.075 -1.7213 -0.0714 -2.5084 +12530TIP3 H292214 7.230 6.395 11.097 1.2787 1.3624 2.0602 +12531TIP3 OH292215 8.368 10.748 8.038 0.2964 -0.2614 -0.6422 +12531TIP3 H192216 8.388 10.764 7.946 0.7820 -2.1299 -0.9066 +12531TIP3 H292217 8.295 10.686 8.036 -0.0852 0.1276 0.2618 +12532TIP3 OH292218 1.803 4.435 13.685 0.3635 0.4999 0.4233 +12532TIP3 H192219 1.892 4.401 13.676 -0.6493 -1.8330 -2.4678 +12532TIP3 H292220 1.800 4.511 13.626 -0.4338 -1.7378 -2.6521 +12533TIP3 OH292221 8.286 9.193 14.860 -0.5588 -0.0082 0.2193 +12533TIP3 H192222 8.234 9.196 14.940 -0.6202 0.1666 0.1733 +12533TIP3 H292223 8.368 9.238 14.883 -1.0904 1.2148 -0.1876 +12534TIP3 OH292224 4.821 5.659 10.280 -0.7604 -0.6026 0.5569 +12534TIP3 H192225 4.840 5.599 10.351 -4.1496 -1.1854 1.1462 +12534TIP3 H292226 4.834 5.607 10.200 0.9655 -0.5909 0.8010 +12535TIP3 OH292227 6.657 8.329 9.209 -0.4571 0.1486 -0.1195 +12535TIP3 H192228 6.739 8.318 9.258 -0.7537 1.1372 0.6407 +12535TIP3 H292229 6.612 8.245 9.218 -0.6223 0.3846 1.5657 +12536TIP3 OH292230 6.015 4.630 8.072 -0.0073 -0.1122 0.0428 +12536TIP3 H192231 6.043 4.719 8.092 1.6919 -0.9565 1.6762 +12536TIP3 H292232 5.937 4.641 8.018 0.8466 2.3498 -0.7880 +12537TIP3 OH292233 0.997 7.258 9.183 0.3595 0.5201 0.7613 +12537TIP3 H192234 0.904 7.278 9.175 0.7473 2.2734 0.1050 +12537TIP3 H292235 1.005 7.217 9.269 -1.4164 -2.5290 -0.3710 +12538TIP3 OH292236 10.318 8.126 12.694 0.4694 -0.4311 -0.8034 +12538TIP3 H192237 10.345 8.145 12.604 -1.4660 0.9580 -1.1449 +12538TIP3 H292238 10.240 8.179 12.708 2.2666 1.6845 2.6633 +12539TIP3 OH292239 3.775 10.020 14.276 0.2921 0.2906 0.2667 +12539TIP3 H192240 3.710 9.978 14.333 -0.1121 1.1720 0.4775 +12539TIP3 H292241 3.827 10.074 14.334 0.9640 -0.0906 0.0336 +12540TIP3 OH292242 5.226 3.553 8.598 -0.7887 0.3110 -0.2444 +12540TIP3 H192243 5.168 3.627 8.617 -0.0575 1.0962 -1.0182 +12540TIP3 H292244 5.314 3.590 8.601 -0.4054 -0.5598 -0.5213 +12541TIP3 OH292245 7.995 11.395 9.918 -0.1127 0.0301 -0.5629 +12541TIP3 H192246 7.928 11.344 9.874 -1.3233 1.3096 -0.2648 +12541TIP3 H292247 7.960 11.409 10.006 0.5697 0.6593 -0.3836 +12542TIP3 OH292248 6.636 6.376 10.797 0.5749 0.3430 -0.1286 +12542TIP3 H192249 6.579 6.309 10.837 0.9912 0.1005 0.0692 +12542TIP3 H292250 6.600 6.389 10.709 -1.2827 1.9585 0.7731 +12543TIP3 OH292251 10.869 1.177 9.166 0.2447 0.2972 -0.6181 +12543TIP3 H192252 10.931 1.108 9.191 -0.1357 -0.6629 -2.2019 +12543TIP3 H292253 10.796 1.167 9.226 1.0934 0.6981 0.5233 +12544TIP3 OH292254 4.197 8.891 14.229 -0.0549 0.0824 -0.0037 +12544TIP3 H192255 4.149 8.815 14.196 -1.1920 0.4152 0.7987 +12544TIP3 H292256 4.246 8.924 14.154 -1.1526 -0.2386 -0.8791 +12545TIP3 OH292257 8.264 8.823 11.114 0.5113 -0.2336 0.0160 +12545TIP3 H192258 8.246 8.912 11.144 -1.5484 -0.0681 -1.5067 +12545TIP3 H292259 8.180 8.778 11.118 1.5109 -2.1586 0.7762 +12546TIP3 OH292260 0.135 5.629 8.263 -0.3185 -0.2656 0.0682 +12546TIP3 H192261 0.088 5.568 8.320 -0.3733 -0.2560 0.0336 +12546TIP3 H292262 0.106 5.607 8.175 -1.1349 0.4966 0.1356 +12547TIP3 OH292263 6.986 8.644 7.910 0.1468 -0.1900 -0.7956 +12547TIP3 H192264 7.062 8.592 7.882 1.1220 -0.4385 1.9860 +12547TIP3 H292265 7.003 8.731 7.876 2.9351 0.3304 1.5649 +12548TIP3 OH292266 5.449 5.514 11.057 0.1492 -0.7415 -0.0444 +12548TIP3 H192267 5.387 5.510 10.984 0.2430 1.3902 -0.3031 +12548TIP3 H292268 5.418 5.447 11.118 -0.4368 -1.9878 -1.6310 +12549TIP3 OH292269 5.092 5.676 14.714 -0.0358 0.2655 -0.2040 +12549TIP3 H192270 5.087 5.770 14.735 -1.5739 0.5159 -1.4190 +12549TIP3 H292271 5.149 5.672 14.637 1.0641 0.0232 0.6001 +12550TIP3 OH292272 1.141 8.981 11.489 0.4045 -0.2416 -0.4396 +12550TIP3 H192273 1.099 8.910 11.439 -0.1944 0.5228 -1.0435 +12550TIP3 H292274 1.098 8.978 11.575 -0.3871 0.0758 -0.8182 +12551TIP3 OH292275 5.563 4.756 14.148 -0.0524 0.2548 0.3194 +12551TIP3 H192276 5.580 4.791 14.060 -1.1315 1.3188 0.5121 +12551TIP3 H292277 5.550 4.662 14.134 -2.3670 0.6874 -1.0216 +12552TIP3 OH292278 6.903 2.715 10.438 -0.3027 -0.1982 0.2467 +12552TIP3 H192279 6.813 2.721 10.407 0.0008 -1.8542 -1.1599 +12552TIP3 H292280 6.955 2.702 10.358 1.1426 0.3718 1.0491 +12553TIP3 OH292281 9.918 0.471 14.135 0.3266 -0.1021 0.5022 +12553TIP3 H192282 9.851 0.539 14.137 -1.0878 -1.3831 -0.1337 +12553TIP3 H292283 9.953 0.468 14.224 -0.5810 0.5160 0.8958 +12554TIP3 OH292284 9.625 1.530 12.050 -0.2270 0.0211 -0.2389 +12554TIP3 H192285 9.533 1.557 12.043 0.8061 4.2297 0.0604 +12554TIP3 H292286 9.651 1.512 11.960 -0.5017 2.3986 -0.8635 +12555TIP3 OH292287 11.198 11.099 11.900 0.0296 0.3553 -0.1785 +12555TIP3 H192288 11.181 11.192 11.887 3.6045 1.2811 0.8997 +12555TIP3 H292289 11.240 11.093 11.985 0.3078 -2.2072 -0.4136 +12556TIP3 OH292290 4.331 1.842 11.578 -0.1064 0.1699 -0.2836 +12556TIP3 H192291 4.321 1.889 11.660 -0.8800 -1.1874 0.4289 +12556TIP3 H292292 4.350 1.910 11.513 -2.4459 1.6348 0.4539 +12557TIP3 OH292293 7.861 9.310 10.649 0.1058 -0.1621 0.3299 +12557TIP3 H192294 7.774 9.270 10.651 -0.1674 0.4447 1.3209 +12557TIP3 H292295 7.900 9.279 10.567 -0.8779 -0.7791 0.0791 +12558TIP3 OH292296 10.244 3.957 8.939 -0.2051 -0.1978 -0.0363 +12558TIP3 H192297 10.231 3.888 9.004 -0.6913 -1.4227 -1.3825 +12558TIP3 H292298 10.246 3.910 8.855 -0.3739 1.4178 -0.9712 +12559TIP3 OH292299 1.890 7.853 10.223 -0.4091 -0.3778 -0.5464 +12559TIP3 H192300 1.802 7.823 10.243 -0.3230 0.5471 1.3840 +12559TIP3 H292301 1.891 7.945 10.249 0.8441 -0.1047 -1.4702 +12560TIP3 OH292302 10.135 7.596 9.602 0.4495 0.2945 -0.1986 +12560TIP3 H192303 10.039 7.589 9.603 0.5198 -1.8812 1.7068 +12560TIP3 H292304 10.163 7.537 9.533 0.4081 -1.6728 1.3531 +12561TIP3 OH292305 10.815 2.246 7.960 1.0865 0.2664 -0.1745 +12561TIP3 H192306 10.762 2.201 8.027 0.2471 1.7858 0.2391 +12561TIP3 H292307 10.752 2.299 7.912 2.0108 0.8193 -0.8043 +12562TIP3 OH292308 7.030 11.102 10.264 -0.1406 -0.0177 -0.0216 +12562TIP3 H192309 6.974 11.112 10.342 -1.2379 -0.0349 -0.7860 +12562TIP3 H292310 7.113 11.140 10.290 -0.5818 0.2558 1.0681 +12563TIP3 OH292311 0.643 11.394 10.851 0.0825 -0.0097 -0.1160 +12563TIP3 H192312 0.614 11.332 10.785 -2.1616 -0.9691 1.6187 +12563TIP3 H292313 0.622 11.351 10.935 -0.2920 2.4764 1.1731 +12564TIP3 OH292314 2.434 1.539 9.242 -0.0432 -0.0950 0.1729 +12564TIP3 H192315 2.477 1.496 9.316 0.2460 0.3376 0.2629 +12564TIP3 H292316 2.481 1.622 9.232 0.7121 -0.6534 -1.2467 +12565TIP3 OH292317 5.173 0.343 11.100 -0.9183 0.7347 0.6320 +12565TIP3 H192318 5.235 0.357 11.028 -0.4776 2.6224 1.3312 +12565TIP3 H292319 5.148 0.251 11.092 -0.4298 0.7363 -1.5664 +12566TIP3 OH292320 11.241 10.876 14.339 -0.3319 -0.4065 0.1556 +12566TIP3 H192321 11.196 10.904 14.259 -1.2247 -1.8597 0.1182 +12566TIP3 H292322 11.277 10.790 14.318 -2.4018 -1.8218 1.8836 +12567TIP3 OH292323 4.740 5.644 8.794 0.7335 -0.0652 0.0148 +12567TIP3 H192324 4.677 5.691 8.740 -0.4718 -1.4733 0.1306 +12567TIP3 H292325 4.816 5.632 8.737 -0.1384 -0.6664 -1.0808 +12568TIP3 OH292326 4.347 2.956 9.594 0.5772 0.2489 -0.1426 +12568TIP3 H192327 4.422 2.916 9.638 1.0551 -0.0077 -1.1652 +12568TIP3 H292328 4.310 3.015 9.659 1.0584 -0.3776 0.7190 +12569TIP3 OH292329 11.131 4.176 13.669 -0.5539 0.0377 0.0948 +12569TIP3 H192330 11.066 4.114 13.702 -1.5024 0.6100 -0.6309 +12569TIP3 H292331 11.088 4.217 13.594 0.8771 0.0221 -0.7646 +12570TIP3 OH292332 1.421 11.249 10.365 -0.4909 -0.3004 -0.3621 +12570TIP3 H192333 1.426 11.281 10.455 -0.5488 0.5218 -0.6386 +12570TIP3 H292334 1.478 11.307 10.315 -0.5389 -0.6819 -0.8735 +12571TIP3 OH292335 2.703 3.599 9.646 0.1065 -0.1733 -0.3107 +12571TIP3 H192336 2.610 3.613 9.629 0.2574 -0.3175 -1.3442 +12571TIP3 H292337 2.733 3.548 9.570 1.0751 0.0932 -0.1112 +12572TIP3 OH292338 6.744 5.537 11.731 0.5918 0.1554 0.7328 +12572TIP3 H192339 6.704 5.604 11.786 1.9380 0.5059 1.3199 +12572TIP3 H292340 6.793 5.481 11.791 1.0571 -0.2103 0.0331 +12573TIP3 OH292341 5.636 8.955 9.825 -0.1755 0.1400 0.4830 +12573TIP3 H192342 5.694 8.922 9.893 -0.2005 1.6924 1.2933 +12573TIP3 H292343 5.628 8.882 9.763 0.7682 -0.8986 1.5350 +12574TIP3 OH292344 1.136 1.283 12.844 0.0748 0.1895 0.3934 +12574TIP3 H192345 1.075 1.273 12.772 -0.1908 0.9474 0.4996 +12574TIP3 H292346 1.122 1.206 12.899 -1.4886 0.8151 0.9251 +12575TIP3 OH292347 3.457 0.231 9.223 0.3011 -0.0374 0.6192 +12575TIP3 H192348 3.497 0.314 9.248 0.3856 -0.5740 2.4141 +12575TIP3 H292349 3.368 0.235 9.259 0.5030 -0.9354 1.2825 +12576TIP3 OH292350 1.201 6.171 7.978 0.2884 -0.7596 -0.3065 +12576TIP3 H192351 1.106 6.164 7.975 0.0842 1.2943 -2.4474 +12576TIP3 H292352 1.228 6.118 8.053 -2.7183 0.4780 1.8196 +12577TIP3 OH292353 3.228 2.931 7.901 0.1789 -0.6470 0.9852 +12577TIP3 H192354 3.312 2.896 7.872 -0.5868 -0.6527 -1.5030 +12577TIP3 H292355 3.205 2.996 7.834 -2.4026 -1.6212 0.8359 +12578TIP3 OH292356 4.082 0.684 9.541 -0.0338 -0.1215 -0.3146 +12578TIP3 H192357 4.144 0.615 9.566 0.2274 -0.5124 -1.9396 +12578TIP3 H292358 4.122 0.725 9.464 -0.4770 1.4584 0.2573 +12579TIP3 OH292359 5.219 7.132 10.063 0.0639 -0.4390 -0.1897 +12579TIP3 H192360 5.192 7.121 10.154 0.4557 0.5840 0.0639 +12579TIP3 H292361 5.159 7.077 10.013 -0.2746 -0.8657 0.6666 +12580TIP3 OH292362 11.213 11.233 8.966 0.2281 0.2277 -0.1146 +12580TIP3 H192363 11.276 11.180 8.918 -0.7070 -0.1793 -0.9430 +12580TIP3 H292364 11.128 11.205 8.933 -0.4334 0.3691 1.3575 +12581TIP3 OH292365 10.226 4.561 10.954 0.5504 -0.4357 0.1216 +12581TIP3 H192366 10.134 4.568 10.928 0.5972 -1.4488 -0.3760 +12581TIP3 H292367 10.275 4.574 10.873 1.0189 2.9345 0.8086 +12582TIP3 OH292368 2.845 9.077 9.769 -0.1101 -0.1933 0.5521 +12582TIP3 H192369 2.801 9.020 9.831 -0.5410 -1.2258 -0.6495 +12582TIP3 H292370 2.903 9.131 9.822 -0.3178 -1.1655 1.8130 +12583TIP3 OH292371 5.512 10.722 10.410 0.2950 -0.7571 0.4624 +12583TIP3 H192372 5.596 10.752 10.445 0.1148 0.5446 -0.1282 +12583TIP3 H292373 5.527 10.631 10.385 1.9681 -0.1816 -0.8797 +12584TIP3 OH292374 2.856 1.918 8.861 0.0388 -0.1390 0.6549 +12584TIP3 H192375 2.823 2.007 8.845 1.5225 0.6680 1.7450 +12584TIP3 H292376 2.848 1.907 8.956 0.9461 -0.7060 0.6798 +12585TIP3 OH292377 10.289 6.622 9.121 0.0600 -0.4565 -0.5345 +12585TIP3 H192378 10.368 6.646 9.169 0.2298 1.1492 -1.5343 +12585TIP3 H292379 10.291 6.678 9.043 -0.8862 -2.0075 -1.7417 +12586TIP3 OH292380 3.310 4.528 11.845 0.3829 -0.1274 -0.2286 +12586TIP3 H192381 3.351 4.445 11.870 2.1916 1.1183 1.2411 +12586TIP3 H292382 3.375 4.594 11.868 -1.7871 1.8642 0.5384 +12587TIP3 OH292383 3.568 1.864 7.712 0.0440 -0.3660 0.2410 +12587TIP3 H192384 3.603 1.952 7.724 -0.0163 -0.2127 -0.5923 +12587TIP3 H292385 3.548 1.859 7.618 -1.9203 -0.5359 0.6321 +12588TIP3 OH292386 7.408 11.556 10.849 0.0225 -0.0099 0.7578 +12588TIP3 H192387 7.382 11.610 10.774 -2.0429 -0.1050 1.3413 +12588TIP3 H292388 7.358 11.475 10.838 0.9164 -0.6664 1.4172 +12589TIP3 OH292389 4.431 10.409 10.429 -0.0887 0.5631 -0.4860 +12589TIP3 H192390 4.486 10.400 10.351 1.9164 4.0606 0.3157 +12589TIP3 H292391 4.358 10.463 10.400 -0.8428 -0.4370 -0.5141 +12590TIP3 OH292392 3.381 0.560 9.125 -0.0394 0.2237 -0.3018 +12590TIP3 H192393 3.414 0.591 9.040 -1.3551 0.1739 -0.8545 +12590TIP3 H292394 3.322 0.630 9.154 -2.0413 -1.1219 -0.9412 +12591TIP3 OH292395 1.846 4.114 8.310 -0.1332 0.3354 0.4762 +12591TIP3 H192396 1.905 4.100 8.236 -0.2164 0.4678 0.3842 +12591TIP3 H292397 1.759 4.118 8.270 -0.2388 -0.1761 0.6412 +12592TIP3 OH292398 0.931 9.268 10.519 0.3468 -0.8962 -0.5435 +12592TIP3 H192399 0.856 9.326 10.533 -1.2418 -2.9426 -0.0065 +12592TIP3 H292400 0.956 9.283 10.428 0.5096 1.1638 -0.1921 +12593TIP3 OH292401 2.334 3.584 13.384 0.2682 0.3259 0.5740 +12593TIP3 H192402 2.262 3.634 13.346 1.3718 0.8810 -0.8497 +12593TIP3 H292403 2.331 3.500 13.339 0.1675 0.1312 0.9362 +12594TIP3 OH292404 7.764 3.891 11.168 0.6934 0.0886 0.2102 +12594TIP3 H192405 7.859 3.881 11.180 0.9917 0.7945 -1.3317 +12594TIP3 H292406 7.726 3.854 11.248 2.2475 -0.5580 0.6966 +12595TIP3 OH292407 3.315 7.182 14.580 -0.0453 -0.3792 -0.8200 +12595TIP3 H192408 3.388 7.145 14.531 1.0196 -0.5700 0.8106 +12595TIP3 H292409 3.288 7.258 14.529 2.8277 1.0910 -0.3834 +12596TIP3 OH292410 11.583 2.958 10.476 0.3828 0.7967 -0.3506 +12596TIP3 H192411 11.568 2.864 10.486 0.8056 0.9389 2.2695 +12596TIP3 H292412 11.496 2.997 10.472 0.1953 0.4111 -0.0225 +12597TIP3 OH292413 9.898 8.974 7.844 -0.2675 -0.5074 0.0331 +12597TIP3 H192414 9.824 8.974 7.905 -0.6903 -1.2083 -0.4704 +12597TIP3 H292415 9.858 8.967 7.758 0.4195 -2.6365 -0.1721 +12598TIP3 OH292416 8.262 7.569 14.119 -0.0683 0.1410 -0.4588 +12598TIP3 H192417 8.297 7.651 14.084 0.6964 -0.2836 -0.7106 +12598TIP3 H292418 8.202 7.596 14.188 -0.6583 0.9517 -1.2567 +12599TIP3 OH292419 6.127 11.094 12.901 0.7311 -0.0713 0.1968 +12599TIP3 H192420 6.184 11.057 12.833 -0.4356 -1.3643 -0.1136 +12599TIP3 H292421 6.056 11.136 12.852 -0.6884 -1.9226 0.5673 +12600TIP3 OH292422 3.291 4.171 9.453 0.0919 -0.6469 -0.5362 +12600TIP3 H192423 3.227 4.191 9.521 -1.0148 -1.4252 -1.3206 +12600TIP3 H292424 3.375 4.169 9.499 -0.1818 2.0379 0.2339 +12601TIP3 OH292425 1.425 9.068 10.067 -0.8601 -0.4269 -0.1990 +12601TIP3 H192426 1.425 9.123 9.989 -0.4092 -1.9992 -1.3530 +12601TIP3 H292427 1.515 9.037 10.075 -0.7023 0.3281 1.4357 +12602TIP3 OH292428 2.740 3.878 8.605 0.1540 0.8979 -0.2651 +12602TIP3 H192429 2.834 3.864 8.616 0.0257 0.4837 0.4111 +12602TIP3 H292430 2.701 3.792 8.623 -0.1959 0.3304 -3.2146 +12603TIP3 OH292431 2.756 3.281 13.792 0.5711 0.1754 0.5896 +12603TIP3 H192432 2.678 3.334 13.809 1.6488 1.6239 1.2444 +12603TIP3 H292433 2.766 3.228 13.871 1.0035 0.9884 1.0927 +12604TIP3 OH292434 8.489 5.621 10.408 0.5113 0.0231 0.0338 +12604TIP3 H192435 8.531 5.541 10.375 -0.6148 -0.1217 -1.1189 +12604TIP3 H292436 8.558 5.687 10.403 1.1289 -0.6127 -0.0722 +12605TIP3 OH292437 4.923 7.094 13.150 -0.1975 -0.3058 0.2296 +12605TIP3 H192438 4.957 7.109 13.062 2.9091 1.1049 1.5163 +12605TIP3 H292439 4.905 7.181 13.184 -1.0776 -0.8117 1.0955 +12606TIP3 OH292440 10.239 9.534 7.450 0.0156 -0.2101 0.2199 +12606TIP3 H192441 10.190 9.582 7.383 -0.6440 -0.5226 0.4822 +12606TIP3 H292442 10.217 9.443 7.435 1.1037 -0.4391 -0.1393 +12607TIP3 OH292443 11.119 11.601 13.612 0.3415 -0.5478 -0.2262 +12607TIP3 H192444 11.153 11.533 13.554 -0.9513 -0.9217 -0.5808 +12607TIP3 H292445 11.051 11.556 13.663 1.6389 -0.3049 1.8020 +12608TIP3 OH292446 4.889 9.290 12.294 -0.2581 0.0687 -0.4762 +12608TIP3 H192447 4.927 9.265 12.210 2.0605 1.1388 0.1693 +12608TIP3 H292448 4.965 9.299 12.352 -1.6310 1.2156 1.2181 +12609TIP3 OH292449 0.624 6.591 13.545 0.3642 0.6082 0.0809 +12609TIP3 H192450 0.701 6.534 13.547 -0.5485 -0.6510 1.0338 +12609TIP3 H292451 0.628 6.633 13.459 1.4916 -0.3104 -0.3479 +12610TIP3 OH292452 7.957 5.986 11.729 -0.5885 0.1158 0.4288 +12610TIP3 H192453 7.906 5.990 11.809 -0.4894 1.2177 0.4643 +12610TIP3 H292454 7.978 5.894 11.717 -2.4403 -0.3353 0.4919 +12611TIP3 OH292455 9.910 0.711 2.460 -0.0029 0.0435 0.1047 +12611TIP3 H192456 9.995 0.723 2.417 -0.1821 -0.2365 -0.3385 +12611TIP3 H292457 9.918 0.757 2.543 0.0734 1.2682 -0.5664 +12612TIP3 OH292458 9.552 2.240 9.571 0.1411 -0.0856 0.0085 +12612TIP3 H192459 9.602 2.228 9.652 -2.6382 -0.5478 1.7970 +12612TIP3 H292460 9.485 2.172 9.574 -0.7301 0.6035 -2.1503 +12613TIP3 OH292461 7.673 4.387 13.227 -0.0734 -0.2554 -0.1259 +12613TIP3 H192462 7.626 4.471 13.229 0.6385 0.1607 -0.5416 +12613TIP3 H292463 7.658 4.354 13.139 -0.7696 -0.8210 0.1922 +12614TIP3 OH292464 10.722 6.384 9.752 -0.1916 0.0389 0.3253 +12614TIP3 H192465 10.642 6.424 9.718 -0.0661 -0.1898 -0.2614 +12614TIP3 H292466 10.695 6.341 9.833 -0.6628 -0.0134 0.1445 +12615TIP3 OH292467 7.125 7.963 10.371 0.1659 0.4190 -0.4370 +12615TIP3 H192468 7.067 7.939 10.299 0.0744 -0.0871 -0.2052 +12615TIP3 H292469 7.118 7.889 10.432 0.2035 0.8622 0.1110 +12616TIP3 OH292470 0.140 2.606 9.390 -0.3287 0.5113 -0.3410 +12616TIP3 H192471 0.157 2.700 9.390 0.0639 0.4383 0.1239 +12616TIP3 H292472 0.216 2.568 9.346 -0.1895 0.3531 0.0405 +12617TIP3 OH292473 9.889 8.286 0.805 -0.8472 0.3210 0.0375 +12617TIP3 H192474 9.855 8.277 0.716 -1.7819 -1.0887 0.5030 +12617TIP3 H292475 9.952 8.357 0.799 -0.5666 -0.0223 -1.8530 +12618TIP3 OH292476 7.949 8.171 11.766 -0.0880 -0.0318 -0.3874 +12618TIP3 H192477 7.962 8.176 11.860 2.4587 -2.2667 -0.4795 +12618TIP3 H292478 8.024 8.217 11.728 -0.7289 0.2828 -1.3240 +12619TIP3 OH292479 0.100 10.159 10.566 -0.3922 -0.7009 0.4042 +12619TIP3 H192480 0.088 10.251 10.544 -1.8463 -0.7389 0.9464 +12619TIP3 H292481 0.176 10.132 10.515 0.0257 0.7780 0.1970 +12620TIP3 OH292482 3.687 10.840 9.395 -0.6577 -0.2117 0.6008 +12620TIP3 H192483 3.627 10.886 9.453 -1.2973 -1.2945 0.8367 +12620TIP3 H292484 3.743 10.790 9.454 0.1976 0.4401 0.3624 +12621TIP3 OH292485 10.812 3.626 8.335 0.8515 -0.2630 0.0919 +12621TIP3 H192486 10.832 3.700 8.391 0.0914 0.1013 -0.1039 +12621TIP3 H292487 10.858 3.644 8.253 -0.2997 0.6193 -0.3934 +12622TIP3 OH292488 1.753 9.962 8.326 -0.0051 -0.0160 0.6595 +12622TIP3 H192489 1.661 9.989 8.321 -0.0301 0.1517 1.7548 +12622TIP3 H292490 1.802 10.041 8.300 -0.1480 0.1697 0.9509 +12623TIP3 OH292491 11.210 7.268 9.078 0.4996 -0.6294 -0.1230 +12623TIP3 H192492 11.183 7.245 8.990 -0.7736 1.3893 -0.3176 +12623TIP3 H292493 11.138 7.321 9.113 0.7832 -1.6732 2.2839 +12624TIP3 OH292494 7.072 6.338 15.049 0.3574 -0.6753 -0.1468 +12624TIP3 H192495 7.026 6.341 14.964 1.1898 -1.4904 -0.6439 +12624TIP3 H292496 7.031 6.407 15.100 1.8666 1.9992 -2.2520 +12625TIP3 OH292497 7.358 11.148 10.977 0.1045 -0.2337 -0.1734 +12625TIP3 H192498 7.448 11.128 10.951 0.1972 1.2792 -1.2158 +12625TIP3 H292499 7.367 11.221 11.039 -0.3762 -0.4831 0.1901 +12626TIP3 OH292500 3.668 3.498 14.401 0.4601 -0.0377 -0.1195 +12626TIP3 H192501 3.703 3.577 14.443 0.3008 0.0748 -0.1960 +12626TIP3 H292502 3.710 3.426 14.447 -0.5703 0.0591 1.0035 +12627TIP3 OH292503 3.904 1.166 21.720 -0.2235 0.4775 0.2724 +12627TIP3 H192504 3.842 1.225 21.764 -0.6451 0.2771 -0.0388 +12627TIP3 H292505 3.952 1.222 21.660 -0.9593 0.4399 -0.3755 +12628TIP3 OH292506 8.209 10.369 13.367 0.4734 0.3377 -0.3851 +12628TIP3 H192507 8.163 10.393 13.287 0.1843 -0.2025 -0.3792 +12628TIP3 H292508 8.286 10.426 13.367 1.4298 -0.8772 -1.9510 +12629TIP3 OH292509 8.510 9.607 8.712 -0.3295 0.1277 -0.8778 +12629TIP3 H192510 8.520 9.512 8.705 -1.2275 0.0125 -0.7180 +12629TIP3 H292511 8.455 9.631 8.637 0.3489 0.6042 -1.2385 +12630TIP3 OH292512 11.520 4.609 14.341 -0.4048 0.2363 0.0733 +12630TIP3 H192513 11.586 4.575 14.281 -0.6564 1.5762 -1.0084 +12630TIP3 H292514 11.446 4.549 14.332 -0.4296 0.4109 -0.9377 +12631TIP3 OH292515 4.568 7.805 11.248 0.5561 0.2546 0.3362 +12631TIP3 H192516 4.602 7.836 11.332 0.7623 0.8268 0.0455 +12631TIP3 H292517 4.566 7.710 11.257 -2.4161 0.3589 2.1576 +12632TIP3 OH292518 6.834 0.285 9.708 0.2372 0.1818 -0.5418 +12632TIP3 H192519 6.858 0.373 9.737 -4.1086 1.1499 0.8933 +12632TIP3 H292520 6.813 0.296 9.615 0.3854 0.5196 -0.5379 +12633TIP3 OH292521 2.766 4.567 12.316 -0.3845 0.8397 -0.0980 +12633TIP3 H192522 2.848 4.551 12.363 -0.3230 -0.9393 -0.7172 +12633TIP3 H292523 2.700 4.522 12.369 -0.4692 -0.2851 -1.0996 +12634TIP3 OH292524 10.148 8.711 14.156 -0.1012 -0.3549 -0.4762 +12634TIP3 H192525 10.226 8.715 14.210 0.6756 -1.8862 -1.4308 +12634TIP3 H292526 10.173 8.751 14.072 0.0380 -1.8680 -1.1827 +12635TIP3 OH292527 4.639 0.671 13.384 0.0931 0.4138 -0.1376 +12635TIP3 H192528 4.723 0.626 13.371 0.2254 -0.2068 2.3484 +12635TIP3 H292529 4.590 0.654 13.303 0.9818 -2.4001 -0.1982 +12636TIP3 OH292530 7.756 11.105 12.262 -0.0934 -0.1251 0.0642 +12636TIP3 H192531 7.778 11.015 12.287 0.0392 -0.1718 -0.2174 +12636TIP3 H292532 7.736 11.149 12.344 -1.6093 -0.8053 0.0991 +12637TIP3 OH292533 10.204 4.179 8.047 0.7653 -0.3552 -0.0209 +12637TIP3 H192534 10.290 4.187 8.006 0.2708 -1.1322 -1.2894 +12637TIP3 H292535 10.144 4.217 7.982 0.1293 -0.0816 0.7194 +12638TIP3 OH292536 11.051 4.177 13.095 -0.4450 -0.1836 0.0346 +12638TIP3 H192537 11.103 4.147 13.169 -1.3042 1.0711 1.1863 +12638TIP3 H292538 11.110 4.167 13.019 0.4598 -1.4506 0.8567 +12639TIP3 OH292539 10.711 8.118 14.474 -0.6045 0.0083 -0.1280 +12639TIP3 H192540 10.743 8.057 14.540 -1.1554 1.5225 1.6224 +12639TIP3 H292541 10.676 8.063 14.405 3.2172 -1.7289 -0.9360 +12640TIP3 OH292542 5.112 11.308 11.221 0.5718 0.2382 -0.0265 +12640TIP3 H192543 5.128 11.290 11.313 1.7662 0.6270 -0.1430 +12640TIP3 H292544 5.173 11.378 11.199 1.0733 -0.5889 -1.3843 +12641TIP3 OH292545 9.414 7.810 8.692 -0.0857 0.4460 -0.7526 +12641TIP3 H192546 9.386 7.829 8.602 -0.4745 -0.5822 -0.8602 +12641TIP3 H292547 9.494 7.759 8.682 -0.1621 0.2776 -0.5182 +12642TIP3 OH292548 8.013 7.835 13.208 0.0152 -0.1298 0.2740 +12642TIP3 H192549 7.929 7.863 13.172 0.4139 -0.3047 -0.8375 +12642TIP3 H292550 8.076 7.849 13.136 1.1913 1.2630 1.5177 +12643TIP3 OH292551 4.228 3.439 12.723 0.0875 -0.2635 0.0699 +12643TIP3 H192552 4.311 3.393 12.709 0.6361 1.0939 -1.4022 +12643TIP3 H292553 4.162 3.381 12.686 0.5164 -0.7817 0.0987 +12644TIP3 OH292554 0.686 4.345 10.970 0.2595 -0.5146 0.4342 +12644TIP3 H192555 0.641 4.372 10.890 -0.4041 1.7080 1.4704 +12644TIP3 H292556 0.772 4.316 10.941 0.0874 0.3906 -1.0762 +12645TIP3 OH292557 6.116 9.750 12.546 0.2432 0.4224 0.4856 +12645TIP3 H192558 6.204 9.783 12.567 0.3974 1.1751 -1.1804 +12645TIP3 H292559 6.057 9.815 12.583 0.4099 0.3044 0.9633 +12646TIP3 OH292560 5.684 7.487 8.702 0.2915 0.0226 0.8883 +12646TIP3 H192561 5.622 7.560 8.711 -0.0104 -0.3079 1.5645 +12646TIP3 H292562 5.718 7.474 8.791 1.5589 0.3848 0.4862 +12647TIP3 OH292563 10.056 6.502 12.405 0.0761 0.0098 -0.9382 +12647TIP3 H192564 10.057 6.565 12.334 1.0141 0.4248 -0.5842 +12647TIP3 H292565 10.120 6.536 12.468 -0.0704 -0.8141 -0.3183 +12648TIP3 OH292566 8.655 5.335 8.245 0.0424 0.0947 -0.6343 +12648TIP3 H192567 8.581 5.311 8.189 0.0627 1.5689 -1.3367 +12648TIP3 H292568 8.622 5.405 8.301 0.9517 0.9238 -1.1092 +12649TIP3 OH292569 9.240 8.340 11.162 0.1734 -0.1541 0.2218 +12649TIP3 H192570 9.250 8.330 11.257 -1.0092 -1.6892 0.2218 +12649TIP3 H292571 9.294 8.271 11.124 1.3977 1.0459 -0.2937 +12650TIP3 OH292572 8.454 4.325 13.407 0.3121 0.4780 0.0148 +12650TIP3 H192573 8.518 4.253 13.401 2.5798 2.4280 -1.5574 +12650TIP3 H292574 8.422 4.322 13.497 0.1815 -2.5579 -0.0435 +12651TIP3 OH292575 2.599 10.837 9.389 0.1405 -0.0442 -0.7000 +12651TIP3 H192576 2.691 10.855 9.409 0.3993 1.1590 -2.7118 +12651TIP3 H292577 2.579 10.895 9.316 -1.5042 -2.0816 -1.9695 +12652TIP3 OH292578 7.128 2.290 10.965 -0.1689 -0.7833 -0.0478 +12652TIP3 H192579 7.089 2.375 10.946 0.4830 -0.5701 -0.4689 +12652TIP3 H292580 7.102 2.235 10.891 -1.8929 -1.4127 0.9760 +12653TIP3 OH292581 7.196 5.022 10.941 -0.3271 0.0544 0.5516 +12653TIP3 H192582 7.178 4.945 10.887 0.1406 1.2354 -1.4107 +12653TIP3 H292583 7.201 5.094 10.878 0.2427 1.5325 2.2074 +12654TIP3 OH292584 2.096 9.512 7.479 0.6515 0.4872 -0.5440 +12654TIP3 H192585 2.045 9.593 7.476 0.8541 0.6032 -0.9271 +12654TIP3 H292586 2.057 9.456 7.411 -0.2400 -0.1935 0.4966 +12655TIP3 OH292587 7.740 1.226 9.004 0.5709 -0.3890 0.0356 +12655TIP3 H192588 7.662 1.247 8.954 2.1650 0.9336 -2.0615 +12655TIP3 H292589 7.737 1.285 9.080 -0.4199 -0.3306 -0.0351 +12656TIP3 OH292590 11.414 6.780 11.791 0.4240 -0.2774 0.5687 +12656TIP3 H192591 11.507 6.795 11.777 0.0224 0.6330 -1.5585 +12656TIP3 H292592 11.388 6.723 11.718 -0.4168 -1.7848 1.9822 +12657TIP3 OH292593 1.181 3.401 9.860 0.6065 1.0380 0.0255 +12657TIP3 H192594 1.168 3.400 9.955 -0.2899 0.2653 -0.0867 +12657TIP3 H292595 1.100 3.438 9.825 0.1788 -0.3426 -0.5164 +12658TIP3 OH292596 10.517 6.371 8.670 0.0141 -0.2130 0.0527 +12658TIP3 H192597 10.487 6.402 8.584 -0.8994 1.1127 0.7994 +12658TIP3 H292598 10.561 6.447 8.708 -2.6573 0.4667 2.1251 +12659TIP3 OH292599 0.466 0.893 13.315 -0.3553 -0.7411 -0.0781 +12659TIP3 H192600 0.372 0.908 13.305 -0.3722 -0.0801 0.9920 +12659TIP3 H292601 0.499 0.970 13.360 0.6324 -1.1679 -0.0336 +12660TIP3 OH292602 9.301 0.336 11.275 -0.1971 -0.7583 -0.0992 +12660TIP3 H192603 9.386 0.312 11.312 0.4049 2.4183 0.9063 +12660TIP3 H292604 9.246 0.356 11.351 -1.4569 -1.4435 -0.7872 +12661TIP3 OH292605 0.093 0.986 8.636 -0.2884 -0.9515 -0.1044 +12661TIP3 H192606 0.120 0.942 8.555 -1.4144 0.7009 -1.4375 +12661TIP3 H292607 0.083 1.078 8.612 -0.1161 -0.3115 2.0744 +12662TIP3 OH292608 0.173 4.496 9.960 -0.7856 0.2368 0.5645 +12662TIP3 H192609 0.207 4.533 9.878 1.0097 1.6519 1.8475 +12662TIP3 H292610 0.081 4.524 9.963 -0.4901 1.3777 -0.3161 +12663TIP3 OH292611 2.493 6.133 9.526 -0.9194 0.6867 -0.4302 +12663TIP3 H192612 2.472 6.170 9.440 -1.1931 -0.0437 -0.6854 +12663TIP3 H292613 2.485 6.207 9.586 -1.4482 1.0520 -0.9324 +12664TIP3 OH292614 6.614 5.012 12.383 -0.3722 -0.0470 -0.0359 +12664TIP3 H192615 6.581 5.090 12.427 -2.1510 -1.3438 1.0752 +12664TIP3 H292616 6.584 5.021 12.292 -2.2749 -0.2936 0.5205 +12665TIP3 OH292617 5.744 7.544 14.350 0.0431 -0.1555 0.9912 +12665TIP3 H192618 5.794 7.472 14.311 0.4741 -0.2430 1.6927 +12665TIP3 H292619 5.810 7.604 14.385 -0.2899 0.9838 -0.2560 +12666TIP3 OH292620 8.203 7.491 13.868 0.0091 0.2350 -0.4704 +12666TIP3 H192621 8.139 7.420 13.871 -2.0808 1.9208 -1.8850 +12666TIP3 H292622 8.214 7.518 13.959 -0.9115 -0.4335 -0.1483 +12667TIP3 OH292623 9.554 7.035 11.265 -0.3779 -0.2127 -0.0852 +12667TIP3 H192624 9.479 7.007 11.212 -0.4397 1.4853 -0.9347 +12667TIP3 H292625 9.627 7.041 11.203 0.2708 -0.9649 0.5733 +12668TIP3 OH292626 9.648 3.163 13.111 -0.1992 0.3392 -0.6340 +12668TIP3 H192627 9.569 3.158 13.165 -0.7107 0.3488 -1.3577 +12668TIP3 H292628 9.671 3.256 13.112 0.6534 0.1335 0.7464 +12669TIP3 OH292629 1.886 3.710 10.557 0.2288 -0.0632 0.6605 +12669TIP3 H192630 1.819 3.680 10.618 0.8228 -1.4297 0.6781 +12669TIP3 H292631 1.938 3.632 10.537 -1.0833 -0.1841 -3.1149 +12670TIP3 OH292632 0.023 4.810 10.857 0.7548 0.8512 0.1125 +12670TIP3 H192633 0.052 4.723 10.830 -0.5594 0.8671 -1.4885 +12670TIP3 H292634 -0.052 4.795 10.914 1.0216 0.9217 0.4856 +12671TIP3 OH292635 6.377 5.664 10.872 0.3027 0.5005 -0.1687 +12671TIP3 H192636 6.460 5.681 10.829 1.5905 -1.9092 1.1649 +12671TIP3 H292637 6.379 5.718 10.951 0.5051 0.5653 -0.2179 +12672TIP3 OH292638 0.191 9.762 10.117 -0.4286 0.3817 0.5890 +12672TIP3 H192639 0.095 9.759 10.120 -0.4851 0.9502 -0.2467 +12672TIP3 H292640 0.218 9.670 10.113 -0.8738 0.1665 1.9615 +12673TIP3 OH292641 5.639 9.428 11.899 0.4594 0.5264 0.4590 +12673TIP3 H192642 5.721 9.409 11.945 0.0221 -0.7065 0.7674 +12673TIP3 H292643 5.590 9.482 11.960 -0.0935 -1.0475 1.4843 +12674TIP3 OH292644 10.062 3.020 10.873 0.0262 -0.4015 -0.1131 +12674TIP3 H192645 10.010 2.943 10.895 -2.4423 0.8794 -0.9911 +12674TIP3 H292646 10.151 2.987 10.861 -0.8272 -2.9933 0.0966 +12675TIP3 OH292647 4.522 4.657 11.045 -0.2915 -0.2133 0.2926 +12675TIP3 H192648 4.466 4.633 10.972 0.5107 -2.2681 0.2696 +12675TIP3 H292649 4.475 4.625 11.122 -0.2184 0.1486 0.4886 +12676TIP3 OH292650 5.142 7.778 13.854 0.0267 -0.0401 -0.0473 +12676TIP3 H192651 5.199 7.821 13.917 -1.6558 0.6859 1.0476 +12676TIP3 H292652 5.137 7.839 13.780 0.2238 0.1405 0.0856 +12677TIP3 OH292653 9.427 7.728 11.951 0.5280 0.3340 0.2302 +12677TIP3 H192654 9.498 7.787 11.975 0.5684 0.4169 -0.0947 +12677TIP3 H292655 9.348 7.776 11.975 0.5163 0.9544 -0.9385 +12678TIP3 OH292656 10.082 6.596 14.370 -0.1304 -0.1187 -0.3840 +12678TIP3 H192657 10.092 6.527 14.304 -0.4688 -0.1694 -0.3820 +12678TIP3 H292658 10.135 6.565 14.444 -0.6353 -0.5941 -0.2122 +12679TIP3 OH292659 7.036 5.177 14.305 -0.2677 0.6315 -0.2381 +12679TIP3 H192660 7.033 5.224 14.222 0.3977 0.8079 -0.1718 +12679TIP3 H292661 7.125 5.193 14.338 -0.3915 0.2265 0.3071 +12680TIP3 OH292662 7.620 11.534 13.884 -0.0556 -0.0849 0.1156 +12680TIP3 H192663 7.709 11.540 13.849 0.8327 -0.5600 2.1872 +12680TIP3 H292664 7.564 11.554 13.808 1.7331 -1.3311 -1.6443 +12681TIP3 OH292665 11.122 5.109 9.638 0.2346 0.0307 -0.6164 +12681TIP3 H192666 11.195 5.147 9.686 -0.6347 0.9025 0.0770 +12681TIP3 H292667 11.140 5.128 9.546 0.1253 1.6558 -0.3326 +12682TIP3 OH292668 8.619 3.095 13.162 -0.1607 0.3121 -0.1479 +12682TIP3 H192669 8.597 3.150 13.238 -0.6159 -2.3911 1.8205 +12682TIP3 H292670 8.709 3.066 13.178 -0.7934 -1.5569 0.2704 +12683TIP3 OH292671 9.303 8.947 9.357 -0.0290 -0.1740 0.3837 +12683TIP3 H192672 9.348 8.928 9.439 1.2614 1.4417 0.0976 +12683TIP3 H292673 9.269 9.036 9.369 0.0681 0.0329 -0.7770 +12684TIP3 OH292674 11.109 6.745 10.949 0.5459 -0.0389 0.2903 +12684TIP3 H192675 11.121 6.676 11.014 -1.4467 -1.3175 -0.5965 +12684TIP3 H292676 11.064 6.815 10.996 2.2709 0.5707 1.1103 +12685TIP3 OH292677 0.392 1.246 9.075 -0.3018 -0.5457 -0.0753 +12685TIP3 H192678 0.469 1.276 9.026 0.0247 -0.3285 0.5577 +12685TIP3 H292679 0.365 1.322 9.126 -0.8950 -0.6462 -0.2397 +12686TIP3 OH292680 1.672 7.938 11.313 0.3145 0.6398 -0.1398 +12686TIP3 H192681 1.597 7.978 11.358 -1.4859 -0.4801 -1.9740 +12686TIP3 H292682 1.724 8.012 11.283 -0.5646 1.4870 0.3643 +12687TIP3 OH292683 0.902 1.284 13.059 0.6642 -0.0459 0.5773 +12687TIP3 H192684 0.943 1.201 13.031 1.1785 0.6042 -0.6989 +12687TIP3 H292685 0.952 1.310 13.136 2.2850 0.3973 -0.5728 +12688TIP3 OH292686 5.181 10.127 9.323 0.1801 -0.0686 -0.8834 +12688TIP3 H192687 5.243 10.078 9.378 0.5197 -3.2270 -3.7518 +12688TIP3 H292688 5.095 10.104 9.358 0.4311 0.2963 0.0203 +12689TIP3 OH292689 3.865 10.220 13.084 0.0970 -0.1440 -0.0883 +12689TIP3 H192690 3.866 10.191 13.175 -2.4071 0.3408 0.1843 +12689TIP3 H292691 3.774 10.246 13.069 0.4713 -0.0945 -2.7075 +12690TIP3 OH292692 0.961 0.792 11.403 -0.0157 0.6703 -0.6078 +12690TIP3 H192693 0.950 0.819 11.312 1.0317 1.1815 -0.6067 +12690TIP3 H292694 1.053 0.764 11.408 -0.5699 -1.1584 -0.1583 +12691TIP3 OH292695 0.813 6.900 12.065 -0.0324 -0.4772 -0.1719 +12691TIP3 H192696 0.881 6.860 12.011 -0.2860 0.8281 -1.5320 +12691TIP3 H292697 0.731 6.867 12.028 -0.1928 -0.0930 -0.1614 +12692TIP3 OH292698 4.054 8.327 10.817 0.0927 0.0949 -0.1287 +12692TIP3 H192699 3.986 8.261 10.806 0.6942 -0.4492 -0.6158 +12692TIP3 H292700 4.136 8.279 10.805 0.6615 0.3350 2.2920 +12693TIP3 OH292701 9.913 5.434 12.927 0.2983 0.8976 -0.1432 +12693TIP3 H192702 9.917 5.482 12.845 0.4568 0.1204 -0.5973 +12693TIP3 H292703 9.980 5.366 12.919 -0.1691 0.3676 0.3298 +12694TIP3 OH292704 10.332 10.707 11.222 -0.2671 -0.1397 0.1100 +12694TIP3 H192705 10.420 10.726 11.188 -0.0550 -0.5010 0.4526 +12694TIP3 H292706 10.317 10.776 11.287 -1.2959 1.4840 -1.7488 +12695TIP3 OH292707 0.235 5.090 6.743 0.1513 0.0665 -0.9972 +12695TIP3 H192708 0.266 5.128 6.825 1.1880 0.1387 -1.4197 +12695TIP3 H292709 0.197 5.006 6.769 -1.5572 1.0422 -0.1486 +12696TIP3 OH292710 1.411 11.079 11.145 0.5126 0.7922 -0.2215 +12696TIP3 H192711 1.471 11.091 11.219 0.1240 1.8464 -0.0629 +12696TIP3 H292712 1.392 10.985 11.145 2.6255 0.3115 -0.6519 +12697TIP3 OH292713 5.101 8.652 8.510 -0.0989 -0.3751 0.1581 +12697TIP3 H192714 5.164 8.581 8.509 -0.4307 -0.7199 1.7539 +12697TIP3 H292715 5.100 8.684 8.600 -2.2695 -0.4469 0.2322 +12698TIP3 OH292716 8.979 1.163 9.860 -0.2074 -0.0671 0.1106 +12698TIP3 H192717 8.936 1.219 9.795 -0.7165 -1.1245 -0.4766 +12698TIP3 H292718 8.994 1.221 9.935 0.9755 1.3573 -1.1483 +12699TIP3 OH292719 8.134 6.592 12.262 -0.0337 -0.5582 0.0511 +12699TIP3 H192720 8.085 6.533 12.203 -0.0757 0.5904 -1.1113 +12699TIP3 H292721 8.159 6.666 12.206 1.9699 -0.5154 0.9268 +12700TIP3 OH292722 4.733 10.093 11.799 0.1729 0.1688 -0.3079 +12700TIP3 H192723 4.657 10.039 11.819 0.1198 0.1582 -0.5382 +12700TIP3 H292724 4.808 10.034 11.807 0.1080 0.0356 -0.6470 +12701TIP3 OH292725 10.496 10.943 10.682 -0.2574 0.0833 0.2042 +12701TIP3 H192726 10.550 10.947 10.761 1.3426 -0.1308 -0.8517 +12701TIP3 H292727 10.411 10.979 10.710 0.0476 -0.5985 2.1764 +12702TIP3 OH292728 10.891 7.820 12.434 0.1788 -0.4915 0.2523 +12702TIP3 H192729 10.886 7.910 12.466 -0.1793 -0.6170 0.5608 +12702TIP3 H292730 10.978 7.813 12.394 0.5145 -0.2459 0.9309 +12703TIP3 OH292731 2.696 7.766 9.340 0.1104 -0.0374 0.0709 +12703TIP3 H192732 2.600 7.769 9.346 -0.0820 -1.8134 -1.3874 +12703TIP3 H292733 2.723 7.718 9.418 -0.3346 -0.9056 -0.2915 +12704TIP3 OH292734 0.167 6.608 13.107 -0.1774 -0.0488 0.2137 +12704TIP3 H192735 0.085 6.644 13.141 -0.1941 -0.8850 1.1209 +12704TIP3 H292736 0.140 6.537 13.049 -0.1069 -0.0751 0.2135 +12705TIP3 OH292737 10.483 5.190 9.643 -0.7253 0.2620 -0.0409 +12705TIP3 H192738 10.454 5.254 9.578 0.3563 0.9005 0.0756 +12705TIP3 H292739 10.417 5.120 9.639 -1.6044 1.0881 -0.5996 +12706TIP3 OH292740 10.760 7.439 12.302 0.0051 -0.2466 -0.6434 +12706TIP3 H192741 10.669 7.431 12.330 0.1393 -0.7270 -0.3235 +12706TIP3 H292742 10.771 7.370 12.237 0.3809 -0.7734 -0.0271 +12707TIP3 OH292743 7.452 2.280 13.555 0.2785 0.0633 -0.5405 +12707TIP3 H192744 7.449 2.218 13.483 -2.4005 2.2008 -2.4950 +12707TIP3 H292745 7.402 2.237 13.625 -0.5805 -0.4661 -1.4495 +12708TIP3 OH292746 3.660 6.387 10.045 -0.8913 0.0356 -0.3462 +12708TIP3 H192747 3.700 6.352 9.966 -0.3036 -0.9354 0.3705 +12708TIP3 H292748 3.610 6.314 10.081 -0.0857 0.0583 0.8729 +12709TIP3 OH292749 2.786 8.129 10.592 -0.3845 -0.2084 0.0705 +12709TIP3 H192750 2.781 8.225 10.590 0.1410 -0.1867 -1.0573 +12709TIP3 H292751 2.777 8.103 10.500 2.3941 -1.0611 -0.0431 +12710TIP3 OH292752 10.196 2.806 10.245 -0.0911 -0.2906 -0.8000 +12710TIP3 H192753 10.256 2.842 10.311 0.8145 -0.0120 -1.7393 +12710TIP3 H292754 10.111 2.844 10.266 -0.0961 -1.1956 0.9615 +12711TIP3 OH292755 7.136 8.467 13.598 0.6883 -0.1083 -0.0290 +12711TIP3 H192756 7.111 8.531 13.664 0.2745 -0.3009 0.0043 +12711TIP3 H292757 7.135 8.383 13.644 -0.1587 -0.3174 -0.4087 +12712TIP3 OH292758 6.797 0.218 7.576 0.0802 0.3202 0.1374 +12712TIP3 H192759 6.801 0.243 7.484 1.6372 -0.2938 -0.0069 +12712TIP3 H292760 6.713 0.174 7.586 -0.9759 2.0890 -0.5041 +12713TIP3 OH292761 6.984 6.753 15.777 0.8319 -0.2945 -0.0142 +12713TIP3 H192762 6.964 6.842 15.746 1.4657 -0.3562 -0.6549 +12713TIP3 H292763 6.965 6.755 15.870 0.2325 0.3351 -0.1415 +12714TIP3 OH292764 1.171 5.855 13.421 -0.0995 -0.3386 0.1538 +12714TIP3 H192765 1.205 5.787 13.479 -1.3332 -0.4179 0.8142 +12714TIP3 H292766 1.086 5.877 13.458 -0.4175 0.4136 -0.9962 +12715TIP3 OH292767 5.873 5.341 8.591 0.2360 -0.5673 -0.7207 +12715TIP3 H192768 5.847 5.320 8.501 0.4284 -1.3656 -0.5966 +12715TIP3 H292769 5.807 5.299 8.645 -0.2846 0.5015 -0.4833 +12716TIP3 OH292770 0.341 6.552 8.251 0.5034 0.1850 -0.1861 +12716TIP3 H192771 0.352 6.470 8.300 2.4853 0.0259 -0.8028 +12716TIP3 H292772 0.424 6.562 8.204 0.1544 2.3805 -0.4016 +12717TIP3 OH292773 11.448 3.014 12.643 0.0417 -0.3342 -0.2866 +12717TIP3 H192774 11.407 3.052 12.566 -0.8173 0.0968 0.3717 +12717TIP3 H292775 11.522 3.071 12.662 -0.5637 0.3679 0.0165 +12718TIP3 OH292776 7.539 1.575 9.523 0.5065 0.5640 -0.4197 +12718TIP3 H192777 7.573 1.549 9.608 2.0774 0.2940 -1.0947 +12718TIP3 H292778 7.444 1.571 9.533 0.4994 -3.8807 0.0948 +12719TIP3 OH292779 6.536 6.129 8.107 -0.5818 -0.3242 -0.0648 +12719TIP3 H192780 6.493 6.095 8.028 1.1997 -1.1852 -0.7263 +12719TIP3 H292781 6.475 6.109 8.178 -2.3271 0.6608 -1.2149 +12720TIP3 OH292782 10.669 5.128 12.488 0.7376 0.2743 -0.7773 +12720TIP3 H192783 10.700 5.217 12.474 -2.2085 1.2285 -2.0909 +12720TIP3 H292784 10.705 5.078 12.415 2.0687 0.4473 -0.2633 +12721TIP3 OH292785 7.677 8.029 7.542 -0.4891 -0.0346 0.5687 +12721TIP3 H192786 7.682 8.084 7.620 0.7148 1.0766 -0.2302 +12721TIP3 H292787 7.701 7.941 7.573 -2.8993 -0.2708 1.9532 +12722TIP3 OH292788 7.667 5.358 9.149 0.0905 0.4087 0.1659 +12722TIP3 H192789 7.642 5.275 9.190 -1.7590 0.7892 -0.1102 +12722TIP3 H292790 7.636 5.350 9.059 0.1450 1.2891 0.0634 +12723TIP3 OH292791 2.265 4.280 11.252 0.0745 -0.4816 -0.4488 +12723TIP3 H192792 2.241 4.210 11.191 -1.1943 0.8334 -1.5345 +12723TIP3 H292793 2.332 4.330 11.205 -0.2429 0.0071 -0.3858 +12724TIP3 OH292794 11.557 0.766 11.055 0.1217 0.2512 -0.4895 +12724TIP3 H192795 11.490 0.732 11.113 0.1717 0.4878 -0.2901 +12724TIP3 H292796 11.629 0.703 11.061 0.5826 0.8589 0.5856 +12725TIP3 OH292797 8.193 3.721 10.110 0.6703 -0.7028 -0.1250 +12725TIP3 H192798 8.129 3.675 10.164 1.0610 -0.8478 0.2080 +12725TIP3 H292799 8.251 3.765 10.172 0.4005 0.1142 -0.4312 +12726TIP3 OH292800 3.085 7.203 8.139 -0.3535 -0.4091 -0.1238 +12726TIP3 H192801 3.091 7.173 8.230 -0.3721 -0.3859 -0.1147 +12726TIP3 H292802 3.034 7.284 8.144 0.4362 0.1008 -0.0362 +12727TIP3 OH292803 9.759 4.843 13.689 0.2236 -0.2471 0.0919 +12727TIP3 H192804 9.697 4.888 13.745 -0.7135 -0.2044 -0.9369 +12727TIP3 H292805 9.819 4.799 13.749 -0.5895 0.0032 1.1085 +12728TIP3 OH292806 6.226 5.360 12.660 -0.4558 0.2631 0.0165 +12728TIP3 H192807 6.249 5.327 12.747 0.2495 -0.8227 -0.5583 +12728TIP3 H292808 6.299 5.418 12.636 0.0100 -0.4699 -0.3787 +12729TIP3 OH292809 4.905 4.664 14.843 0.6845 -0.5133 -0.8401 +12729TIP3 H192810 4.870 4.624 14.922 0.1441 -0.3813 -1.0083 +12729TIP3 H292811 4.966 4.731 14.875 -0.0404 0.0068 -0.5103 +12730TIP3 OH292812 9.131 1.675 8.967 -0.4626 0.6393 -0.1397 +12730TIP3 H192813 9.165 1.599 9.014 -1.2045 0.1423 -0.3909 +12730TIP3 H292814 9.209 1.719 8.934 0.0030 0.3010 0.4927 +12731TIP3 OH292815 4.881 2.922 7.728 0.3919 -0.4603 -0.0918 +12731TIP3 H192816 4.863 3.016 7.734 0.6072 -0.4861 1.3761 +12731TIP3 H292817 4.976 2.915 7.733 0.3312 -0.7957 0.8519 +12732TIP3 OH292818 3.090 10.355 13.014 0.2695 -0.1607 0.0033 +12732TIP3 H192819 3.061 10.289 12.951 -0.9113 -0.4922 0.8469 +12732TIP3 H292820 3.133 10.422 12.961 0.7204 -1.1794 -0.9669 +12733TIP3 OH292821 0.273 9.194 10.668 -0.6266 0.1760 -0.1298 +12733TIP3 H192822 0.331 9.125 10.701 0.6695 0.2243 -2.0949 +12733TIP3 H292823 0.220 9.150 10.601 0.0949 1.0063 -1.2844 +12734TIP3 OH292824 4.063 6.416 9.207 -0.1334 -0.4087 -0.1636 +12734TIP3 H192825 4.026 6.328 9.205 -2.1973 0.3883 -0.1795 +12734TIP3 H292826 4.032 6.454 9.289 1.1736 0.1468 0.1009 +12735TIP3 OH292827 0.786 3.406 11.620 -0.0230 -0.7053 0.1505 +12735TIP3 H192828 0.773 3.468 11.691 -1.9344 -1.1310 0.2096 +12735TIP3 H292829 0.771 3.320 11.659 1.4659 -1.1551 -0.1970 +12736TIP3 OH292830 9.272 8.022 9.061 -0.4140 0.5372 -0.2081 +12736TIP3 H192831 9.364 7.998 9.051 0.4141 1.9846 2.7437 +12736TIP3 H292832 9.240 8.029 8.971 2.2038 -0.4869 -1.3434 +12737TIP3 OH292833 5.053 4.196 12.897 -0.5006 0.2560 0.7537 +12737TIP3 H192834 4.994 4.206 12.972 -0.3169 2.1881 0.6946 +12737TIP3 H292835 5.096 4.282 12.888 0.6791 -0.4212 -0.5689 +12738TIP3 OH292836 5.538 1.037 14.668 -0.9513 0.0026 -0.0303 +12738TIP3 H192837 5.518 0.978 14.741 -2.7219 1.2801 0.5873 +12738TIP3 H292838 5.559 1.121 14.710 -0.0380 0.2469 -0.9397 +12739TIP3 OH292839 8.372 2.668 8.224 -0.1731 -0.2516 -0.1583 +12739TIP3 H192840 8.402 2.716 8.146 -1.5049 1.9195 0.5786 +12739TIP3 H292841 8.389 2.727 8.297 0.2359 -1.8956 1.1394 +12740TIP3 OH292842 3.197 6.938 8.327 0.2692 0.0318 -0.3296 +12740TIP3 H192843 3.167 6.894 8.247 0.2714 0.9999 -0.8738 +12740TIP3 H292844 3.286 6.906 8.340 0.1032 -0.4877 -0.4533 +12741TIP3 OH292845 4.940 4.404 11.248 -0.3117 -0.1006 0.2873 +12741TIP3 H192846 4.903 4.477 11.197 -0.1335 -0.5431 -0.4918 +12741TIP3 H292847 4.985 4.446 11.321 -1.2639 0.5113 0.5359 +12742TIP3 OH292848 0.433 1.337 9.995 0.2986 -0.5810 -0.3522 +12742TIP3 H192849 0.419 1.431 10.010 -1.2266 -0.7446 -0.5067 +12742TIP3 H292850 0.483 1.332 9.914 0.2707 0.1048 -0.4152 +12743TIP3 OH292851 2.706 1.216 11.712 0.4431 0.4817 0.0917 +12743TIP3 H192852 2.680 1.177 11.796 -0.6337 -1.5178 -1.1006 +12743TIP3 H292853 2.732 1.142 11.658 -1.1091 1.4455 -2.1124 +12744TIP3 OH292854 3.321 11.307 14.348 -0.3249 0.0472 0.5873 +12744TIP3 H192855 3.354 11.393 14.323 2.2956 -0.8876 0.4893 +12744TIP3 H292856 3.318 11.257 14.266 1.3939 -0.8947 1.0495 +12745TIP3 OH292857 1.845 7.272 10.533 0.1986 -0.2847 0.2180 +12745TIP3 H192858 1.752 7.288 10.551 0.1335 -0.2581 -0.1223 +12745TIP3 H292859 1.845 7.193 10.479 0.4996 -1.3239 1.7076 +12746TIP3 OH292860 2.554 7.369 13.980 0.4518 -0.1251 -0.4450 +12746TIP3 H192861 2.598 7.308 13.921 1.2430 -1.0562 1.0523 +12746TIP3 H292862 2.546 7.321 14.062 -0.4094 1.2234 0.2876 +12747TIP3 OH292863 4.583 10.293 13.306 -0.4578 -0.0774 -0.1245 +12747TIP3 H192864 4.607 10.351 13.379 1.0065 -0.0744 -0.5841 +12747TIP3 H292865 4.537 10.221 13.348 -0.8609 0.5991 0.6425 +12748TIP3 OH292866 7.307 9.636 9.399 0.4991 -0.8480 0.7436 +12748TIP3 H192867 7.235 9.613 9.459 -1.4028 0.7502 -0.7628 +12748TIP3 H292868 7.287 9.586 9.319 0.7517 0.0010 0.1406 +12749TIP3 OH292869 11.087 6.430 11.541 -0.6950 0.1182 -0.0155 +12749TIP3 H192870 11.074 6.385 11.458 -0.7469 -1.3978 0.7701 +12749TIP3 H292871 11.182 6.429 11.554 -0.6298 1.0059 -0.3917 +12750TIP3 OH292872 5.014 8.129 9.934 0.2162 0.3985 0.3497 +12750TIP3 H192873 5.070 8.207 9.938 0.6978 0.0178 1.2358 +12750TIP3 H292874 5.019 8.100 9.843 1.2391 0.5278 0.3610 +12751TIP3 OH292875 2.380 8.568 12.629 0.2195 -0.0383 0.1052 +12751TIP3 H192876 2.325 8.637 12.667 1.9224 1.7134 -0.4619 +12751TIP3 H292877 2.368 8.494 12.688 -3.0698 0.0417 -0.2407 +12752TIP3 OH292878 2.075 0.150 7.505 0.3008 -0.4160 0.1538 +12752TIP3 H192879 2.067 0.102 7.423 0.1446 1.0517 -0.7112 +12752TIP3 H292880 2.002 0.211 7.505 -0.3247 -1.0875 1.8973 +12753TIP3 OH292881 5.833 9.122 12.288 -0.0188 -0.0286 -1.1001 +12753TIP3 H192882 5.865 9.180 12.219 -1.3406 0.0217 -1.6912 +12753TIP3 H292883 5.839 9.174 12.368 0.2800 0.3701 -1.3768 +12754TIP3 OH292884 1.054 5.726 13.783 -0.1942 -0.0590 0.2481 +12754TIP3 H192885 1.134 5.719 13.731 0.4104 1.5822 0.9027 +12754TIP3 H292886 1.043 5.639 13.823 0.5717 -0.6581 -0.7980 +12755TIP3 OH292887 3.928 6.781 12.073 -0.0091 -0.1710 -0.5117 +12755TIP3 H192888 3.958 6.803 11.985 2.6327 1.9793 0.7874 +12755TIP3 H292889 4.005 6.746 12.118 -1.3760 -1.5796 0.9119 +12756TIP3 OH292890 4.125 6.097 10.038 -0.0656 -0.1044 0.1036 +12756TIP3 H192891 4.041 6.142 10.030 -1.5085 -2.7328 -0.7737 +12756TIP3 H292892 4.153 6.082 9.948 -0.4634 -2.2928 0.2965 +12757TIP3 OH292893 9.584 4.226 12.243 0.2450 0.0982 0.5903 +12757TIP3 H192894 9.506 4.171 12.238 0.1927 0.2327 -2.8215 +12757TIP3 H292895 9.658 4.166 12.231 0.3090 0.4317 -0.9787 +12758TIP3 OH292896 9.130 8.179 13.777 0.0616 -0.6883 0.2122 +12758TIP3 H192897 9.177 8.137 13.705 -1.1018 -0.7248 -0.5507 +12758TIP3 H292898 9.187 8.252 13.804 0.6422 -0.8559 -0.5350 +12759TIP3 OH292899 10.065 11.286 10.132 -0.1330 -0.3131 -0.2189 +12759TIP3 H192900 10.075 11.345 10.207 0.2363 1.0957 -1.3157 +12759TIP3 H292901 10.093 11.201 10.164 0.5585 0.3749 1.0885 +12760TIP3 OH292902 3.305 9.388 8.498 0.1175 0.3441 -0.4625 +12760TIP3 H192903 3.354 9.441 8.561 -0.2376 0.5118 -0.3229 +12760TIP3 H292904 3.229 9.442 8.476 0.1103 0.1773 -0.8424 +12761TIP3 OH292905 8.431 0.573 7.876 0.7973 -0.1500 -0.4822 +12761TIP3 H192906 8.507 0.521 7.851 1.6356 1.1525 -0.7149 +12761TIP3 H292907 8.363 0.548 7.814 1.4052 -0.4508 -1.0283 +12762TIP3 OH292908 4.358 11.365 9.280 -0.8058 -0.0816 -0.0918 +12762TIP3 H192909 4.454 11.363 9.280 -0.7938 0.1951 -0.5623 +12762TIP3 H292910 4.334 11.329 9.194 -1.0954 0.6229 -0.3197 +12763TIP3 OH292911 8.190 11.402 12.734 -0.3329 0.2002 0.2926 +12763TIP3 H192912 8.218 11.321 12.778 -0.9022 -0.2656 -0.1812 +12763TIP3 H292913 8.109 11.427 12.779 -1.3322 -0.6889 -0.9226 +12764TIP3 OH292914 4.143 5.977 8.206 -0.0408 0.2041 -0.6329 +12764TIP3 H192915 4.127 5.933 8.123 1.1145 -0.4540 -0.5237 +12764TIP3 H292916 4.080 6.050 8.207 0.4954 0.7451 -2.4708 +12765TIP3 OH292917 8.470 8.987 14.922 0.2986 0.2808 0.3724 +12765TIP3 H192918 8.455 8.935 15.001 -0.2875 -0.6573 -0.3370 +12765TIP3 H292919 8.550 8.950 14.883 -0.0743 -0.0485 -0.0915 +12766TIP3 OH292920 4.662 11.079 13.240 0.5152 0.2833 0.9438 +12766TIP3 H192921 4.663 11.171 13.214 -0.3284 -0.0572 -0.3632 +12766TIP3 H292922 4.734 11.040 13.192 1.3541 0.3855 2.0784 +12767TIP3 OH292923 4.785 2.616 8.743 0.1428 0.2501 -0.1865 +12767TIP3 H192924 4.724 2.542 8.738 0.7422 -0.2070 -0.8963 +12767TIP3 H292925 4.840 2.596 8.819 0.9178 -0.5358 -0.9242 +12768TIP3 OH292926 3.473 6.867 8.414 0.1364 -0.5631 0.1287 +12768TIP3 H192927 3.480 6.837 8.505 1.0443 0.3753 0.3818 +12768TIP3 H292928 3.475 6.963 8.420 2.6472 -0.4702 -1.0396 +12769TIP3 OH292929 8.383 3.967 14.341 -0.6612 -0.2592 -0.5288 +12769TIP3 H192930 8.420 4.055 14.338 -0.3597 -0.3766 -0.3232 +12769TIP3 H292931 8.458 3.910 14.356 -0.7546 -0.6235 -1.4055 +12770TIP3 OH292932 2.885 3.082 7.597 0.5863 -0.0744 -0.0625 +12770TIP3 H192933 2.807 3.054 7.548 -0.0725 0.8129 0.4487 +12770TIP3 H292934 2.939 3.127 7.533 -0.4618 1.4522 0.0632 +12771TIP3 OH292935 8.173 7.688 10.920 0.3584 0.5095 -0.3222 +12771TIP3 H192936 8.263 7.721 10.914 0.6877 0.3544 2.3015 +12771TIP3 H292937 8.137 7.734 10.996 -0.1340 -2.8940 1.6786 +12772TIP3 OH292938 6.987 4.781 11.112 -0.0985 -0.0800 -0.1730 +12772TIP3 H192939 6.991 4.833 11.032 -1.0710 -1.8045 -1.4300 +12772TIP3 H292940 7.078 4.759 11.131 0.4576 2.8537 1.0158 +12773TIP3 OH292941 6.063 7.866 13.378 -0.1651 -0.3652 -0.6721 +12773TIP3 H192942 6.129 7.914 13.428 -0.3076 -0.8965 0.0473 +12773TIP3 H292943 5.984 7.872 13.432 0.0225 -2.0849 -0.1498 +12774TIP3 OH292944 6.801 5.863 8.322 -0.1474 0.1629 -0.1052 +12774TIP3 H192945 6.832 5.774 8.307 1.5546 0.7334 -0.1538 +12774TIP3 H292946 6.706 5.858 8.308 0.3172 -0.8988 -3.6430 +12775TIP3 OH292947 1.129 6.820 7.563 0.2735 -0.2533 -0.2309 +12775TIP3 H192948 1.064 6.885 7.588 0.8601 0.6559 -1.0293 +12775TIP3 H292949 1.126 6.819 7.467 -0.1002 -1.7926 -0.2337 +12776TIP3 OH292950 8.481 0.626 14.637 0.0856 -0.2298 0.0624 +12776TIP3 H192951 8.517 0.711 14.663 -0.7510 -0.5311 2.3909 +12776TIP3 H292952 8.404 0.647 14.585 0.0297 0.4410 0.4081 +12777TIP3 OH292953 5.598 1.443 7.895 -0.4327 0.6487 -0.0883 +12777TIP3 H192954 5.618 1.521 7.946 -2.0011 0.5291 0.7660 +12777TIP3 H292955 5.620 1.467 7.805 0.3007 1.6121 0.3335 +12778TIP3 OH292956 11.154 0.655 8.587 0.3861 0.6664 -0.2406 +12778TIP3 H192957 11.074 0.631 8.540 1.6796 -0.2799 -2.0720 +12778TIP3 H292958 11.169 0.747 8.562 -0.9338 1.3755 1.3916 +12779TIP3 OH292959 9.214 10.915 12.558 0.5182 0.0416 0.0375 +12779TIP3 H192960 9.226 10.961 12.641 -1.0998 -0.5202 0.6202 +12779TIP3 H292961 9.262 10.833 12.569 -0.1228 -0.2570 0.6206 +12780TIP3 OH292962 1.780 7.438 12.040 0.2610 0.3834 -0.4758 +12780TIP3 H192963 1.764 7.395 12.124 1.8837 0.8723 0.1374 +12780TIP3 H292964 1.793 7.366 11.978 0.0941 0.0122 -0.0847 +12781TIP3 OH292965 10.815 2.895 11.503 0.4544 -0.0751 0.7972 +12781TIP3 H192966 10.784 2.974 11.460 3.3169 0.6670 -0.1246 +12781TIP3 H292967 10.789 2.824 11.445 0.5838 0.5042 0.0139 +12782TIP3 OH292968 2.507 1.885 9.469 0.2813 0.3100 0.0253 +12782TIP3 H192969 2.592 1.865 9.429 1.1965 -0.6497 2.2245 +12782TIP3 H292970 2.452 1.914 9.397 2.8442 2.2475 -1.3335 +12783TIP3 OH292971 9.435 10.764 12.156 -0.1961 0.1651 -0.1440 +12783TIP3 H192972 9.366 10.759 12.090 -0.3650 1.1559 -0.0485 +12783TIP3 H292973 9.397 10.725 12.234 0.9896 -3.9994 -1.3468 +12784TIP3 OH292974 2.692 2.482 14.628 0.4536 -0.5176 0.0041 +12784TIP3 H192975 2.622 2.456 14.569 0.0225 0.9605 -0.1829 +12784TIP3 H292976 2.699 2.411 14.691 -0.6800 -1.0323 -0.4375 +12785TIP3 OH292977 2.581 5.076 8.299 0.0217 -0.3216 -0.0424 +12785TIP3 H192978 2.615 5.150 8.249 0.6088 -0.2592 0.4450 +12785TIP3 H292979 2.616 4.999 8.254 -1.0051 -0.3471 -0.8600 +12786TIP3 OH292980 4.791 10.508 13.884 -0.6383 0.1872 -0.0032 +12786TIP3 H192981 4.851 10.514 13.809 -2.5136 0.9581 -1.5236 +12786TIP3 H292982 4.784 10.598 13.916 0.6809 -0.2260 1.6296 +12787TIP3 OH292983 8.961 8.523 12.502 -0.4215 -0.1247 0.0626 +12787TIP3 H192984 8.900 8.452 12.519 -0.2223 -0.8928 -2.0967 +12787TIP3 H292985 9.036 8.480 12.461 0.9881 0.9847 1.3738 +12788TIP3 OH292986 10.710 4.079 10.504 0.6033 0.5013 0.3875 +12788TIP3 H192987 10.618 4.054 10.493 0.7490 0.1926 -0.2000 +12788TIP3 H292988 10.707 4.165 10.548 0.0743 -0.1074 1.5869 +12789TIP3 OH292989 3.064 4.069 12.066 -0.1719 0.1116 0.1595 +12789TIP3 H192990 3.008 4.091 12.140 0.9237 1.5915 0.5843 +12789TIP3 H292991 3.112 4.149 12.046 0.2998 -0.5348 -1.5158 +12790TIP3 OH292992 9.050 5.577 8.636 -0.1425 0.3302 0.0402 +12790TIP3 H192993 9.139 5.577 8.601 -0.5760 2.8787 -1.2638 +12790TIP3 H292994 9.045 5.655 8.691 -0.2235 -2.3104 4.2267 +12791TIP3 OH292995 5.741 3.682 7.457 -0.2066 -0.2569 0.5880 +12791TIP3 H192996 5.786 3.660 7.538 -1.1135 -3.8934 0.2988 +12791TIP3 H292997 5.651 3.651 7.470 -1.1292 1.6079 -0.8684 +12792TIP3 OH292998 7.277 7.869 8.457 0.3592 0.3216 -0.4476 +12792TIP3 H192999 7.218 7.930 8.413 1.0497 1.1358 -0.2578 +12792TIP3 H293000 7.269 7.788 8.407 1.2691 1.2714 -2.2125 +12793TIP3 OH293001 2.011 9.649 9.607 -0.1203 0.2078 -0.1175 +12793TIP3 H193002 2.020 9.568 9.657 0.4754 -0.0675 -0.6459 +12793TIP3 H293003 2.051 9.628 9.522 1.2827 1.4547 0.1926 +12794TIP3 OH293004 3.883 8.854 12.360 0.1467 0.2092 0.1939 +12794TIP3 H193005 3.833 8.926 12.399 0.2942 1.0726 -1.1539 +12794TIP3 H293006 3.871 8.781 12.421 -3.6713 0.0159 -0.5200 +12795TIP3 OH293007 4.950 3.997 9.367 -0.1713 0.0621 0.0723 +12795TIP3 H193008 4.896 3.927 9.330 0.6617 -1.7744 2.1318 +12795TIP3 H293009 5.024 4.005 9.307 -1.2298 0.6229 -1.2323 +12796TIP3 OH293010 3.896 7.312 10.096 -0.3058 -0.2343 -0.1808 +12796TIP3 H193011 3.804 7.312 10.123 0.0908 0.8807 1.3048 +12796TIP3 H293012 3.938 7.247 10.152 -0.1149 -0.4802 -0.6042 +12797TIP3 OH293013 0.201 7.423 7.330 -0.9358 0.3683 -0.0059 +12797TIP3 H193014 0.176 7.350 7.273 -0.3088 0.3539 -0.2664 +12797TIP3 H293015 0.213 7.383 7.416 2.5438 -0.5110 -0.7234 +12798TIP3 OH293016 5.984 3.940 9.287 -0.4833 -0.4791 0.4479 +12798TIP3 H193017 5.984 3.854 9.247 -2.6152 -0.2364 -0.2197 +12798TIP3 H293018 6.034 3.930 9.368 1.7035 -1.6079 -0.9492 +12799TIP3 OH293019 4.023 1.651 8.962 -0.0368 -0.4730 0.4678 +12799TIP3 H193020 3.960 1.712 9.002 -1.1504 0.8953 -2.9659 +12799TIP3 H293021 3.972 1.572 8.945 -0.6811 0.2630 -1.3599 +12800TIP3 OH293022 5.967 0.393 14.139 -0.4732 0.1306 0.2866 +12800TIP3 H193023 6.022 0.469 14.123 0.7929 -0.7955 0.0319 +12800TIP3 H293024 6.029 0.322 14.158 -1.6433 -0.5224 1.9800 +12801TIP3 OH293025 7.443 4.658 13.484 0.3587 -0.0987 -0.2122 +12801TIP3 H193026 7.380 4.604 13.531 -0.1938 0.7004 -0.0129 +12801TIP3 H293027 7.528 4.620 13.506 -0.0388 -1.1450 -0.4215 +12802TIP3 OH293028 0.738 7.008 11.504 -0.8374 0.7086 -0.0259 +12802TIP3 H193029 0.827 6.987 11.476 -1.0391 1.1202 -1.0343 +12802TIP3 H293030 0.743 7.097 11.537 -0.7651 0.5290 0.4458 +12803TIP3 OH293031 3.585 6.147 9.407 0.4549 -0.1507 -0.2297 +12803TIP3 H193032 3.609 6.084 9.476 -1.4442 -0.0502 0.5720 +12803TIP3 H293033 3.656 6.211 9.408 1.8548 -1.6383 -0.2806 +12804TIP3 OH293034 0.215 2.806 12.725 -0.3941 -0.3365 -0.0972 +12804TIP3 H193035 0.246 2.826 12.813 0.4299 0.9788 -0.6584 +12804TIP3 H293036 0.126 2.773 12.737 -0.1486 -0.5469 1.2438 +12805TIP3 OH293037 5.919 10.864 9.869 0.7711 0.2799 0.4269 +12805TIP3 H193038 5.826 10.879 9.858 0.9230 -0.2739 -2.3948 +12805TIP3 H293039 5.956 10.950 9.889 -0.2038 0.6842 0.5026 +12806TIP3 OH293040 7.953 7.173 8.835 0.2650 0.0493 -0.3861 +12806TIP3 H193041 8.026 7.190 8.894 -0.0719 -1.9255 0.6791 +12806TIP3 H293042 7.878 7.162 8.892 0.1350 -3.0173 -0.9878 +12807TIP3 OH293043 0.643 2.772 7.523 -0.1076 -0.0914 -0.4239 +12807TIP3 H193044 0.569 2.776 7.461 0.2404 -0.0535 -0.8411 +12807TIP3 H293045 0.720 2.759 7.467 0.3522 1.1060 -0.0895 +12808TIP3 OH293046 8.383 6.237 10.842 -0.3701 -0.0087 0.4986 +12808TIP3 H193047 8.414 6.149 10.819 1.6219 0.9712 -0.7921 +12808TIP3 H293048 8.294 6.240 10.808 -0.2312 -1.2888 -0.0455 +12809TIP3 OH293049 0.774 6.562 10.747 -0.2205 -0.4682 -0.5621 +12809TIP3 H193050 0.746 6.648 10.777 -1.0971 -0.2806 -1.8241 +12809TIP3 H293051 0.754 6.503 10.819 1.7803 0.5697 0.9406 +12810TIP3 OH293052 5.009 2.151 13.551 -0.1825 -0.4760 0.2651 +12810TIP3 H193053 5.022 2.209 13.475 -1.9097 -1.0399 -0.5253 +12810TIP3 H293054 4.916 2.129 13.548 -0.1678 -0.9960 2.2353 +12811TIP3 OH293055 10.694 4.191 11.112 0.2248 0.5430 0.0075 +12811TIP3 H193056 10.785 4.209 11.134 0.8598 -1.4642 -0.7522 +12811TIP3 H293057 10.698 4.114 11.055 -2.0284 -0.2338 0.7937 +12812TIP3 OH293058 7.482 10.732 12.125 -0.1304 0.0544 -0.2240 +12812TIP3 H193059 7.471 10.750 12.032 0.1630 -1.0492 -0.4822 +12812TIP3 H293060 7.559 10.675 12.130 1.8558 2.6183 0.9813 +12813TIP3 OH293061 0.670 4.789 12.439 -0.5298 0.3064 0.6414 +12813TIP3 H193062 0.621 4.775 12.521 -1.8362 -0.2976 -0.1999 +12813TIP3 H293063 0.761 4.792 12.466 -0.7997 -1.4022 1.9799 +12814TIP3 OH293064 6.083 7.569 11.588 0.3803 0.3137 -0.2754 +12814TIP3 H193065 6.047 7.499 11.533 2.7818 -1.3469 0.1023 +12814TIP3 H293066 6.019 7.640 11.582 -1.4944 -1.3886 -1.7950 +12815TIP3 OH293067 4.841 3.425 9.932 -0.2562 0.4781 -0.1344 +12815TIP3 H193068 4.898 3.500 9.918 -0.7475 0.7428 -0.7324 +12815TIP3 H293069 4.872 3.359 9.870 1.3966 -0.5437 1.6558 +12816TIP3 OH293070 11.331 11.330 8.668 0.0861 0.3504 -0.4165 +12816TIP3 H193071 11.254 11.385 8.684 -2.1221 -2.4261 -0.6862 +12816TIP3 H293072 11.326 11.308 8.574 2.0273 1.1718 -0.7611 +12817TIP3 OH293073 4.366 3.655 15.097 0.2007 -0.0819 -0.3074 +12817TIP3 H193074 4.311 3.591 15.052 -1.2986 0.5152 0.6009 +12817TIP3 H293075 4.437 3.673 15.036 -0.4761 -1.0589 -1.4201 +12818TIP3 OH293076 4.622 3.858 14.287 0.3277 0.0152 1.0379 +12818TIP3 H193077 4.702 3.876 14.335 1.9642 -1.1947 -1.0780 +12818TIP3 H293078 4.647 3.793 14.222 -1.9770 0.8477 -0.8173 +12819TIP3 OH293079 2.230 2.884 8.327 0.1288 -0.3469 -0.2719 +12819TIP3 H193080 2.256 2.975 8.340 -0.1779 -0.2246 -0.4989 +12819TIP3 H293081 2.288 2.852 8.259 -0.7149 0.1150 -1.2434 +12820TIP3 OH293082 4.529 3.543 11.784 0.1634 -0.0042 -0.3173 +12820TIP3 H193083 4.522 3.502 11.870 0.9747 0.3918 -0.0595 +12820TIP3 H293084 4.621 3.566 11.775 -0.1769 1.2818 -0.6807 +12821TIP3 OH293085 6.323 10.855 11.955 0.1261 0.1970 -0.3392 +12821TIP3 H193086 6.247 10.879 12.008 -0.0503 1.5762 -1.1765 +12821TIP3 H293087 6.287 10.837 11.869 0.8294 1.7543 -0.9832 +12822TIP3 OH293088 1.716 6.281 8.491 0.4016 -0.3481 0.1949 +12822TIP3 H193089 1.757 6.329 8.563 -0.2139 2.0173 -0.9200 +12822TIP3 H293090 1.789 6.249 8.439 0.8624 -2.2466 1.8713 +12823TIP3 OH293091 5.469 4.291 13.639 -0.1866 -0.1015 0.2210 +12823TIP3 H193092 5.395 4.339 13.602 0.2733 1.5501 1.2820 +12823TIP3 H293093 5.515 4.255 13.564 -1.2060 0.1675 -0.5463 +12824TIP3 OH293094 1.789 2.075 14.000 -1.0156 -0.4668 0.3254 +12824TIP3 H193095 1.851 2.138 14.036 -3.2650 1.9636 0.1639 +12824TIP3 H293096 1.842 2.024 13.937 1.1157 0.4851 1.2431 +12825TIP3 OH293097 9.301 5.045 10.570 0.3559 -0.0745 -0.3988 +12825TIP3 H193098 9.389 5.029 10.536 0.6718 1.3841 -0.3608 +12825TIP3 H293099 9.265 5.110 10.509 0.6326 2.0007 1.5459 +12826TIP3 OH293100 8.690 5.557 10.163 0.3337 0.4483 0.2711 +12826TIP3 H193101 8.677 5.630 10.104 0.9343 -0.8007 -1.5009 +12826TIP3 H293102 8.785 5.556 10.180 0.1954 0.6653 1.0894 +12827TIP3 OH293103 3.972 2.190 2.093 -0.0925 0.3577 -0.3965 +12827TIP3 H193104 3.910 2.120 2.069 -0.9465 -0.4826 3.5601 +12827TIP3 H293105 4.058 2.148 2.087 -0.2895 0.0602 -1.3440 +12828TIP3 OH293106 3.246 2.663 10.939 0.5739 -0.5484 0.0810 +12828TIP3 H193107 3.330 2.674 10.984 0.7999 -1.9750 0.0551 +12828TIP3 H293108 3.209 2.583 10.976 0.2671 -1.1607 -1.4563 +12829TIP3 OH293109 9.786 1.721 12.320 -0.2604 0.1598 -0.0429 +12829TIP3 H193110 9.728 1.651 12.290 -1.7776 1.0845 0.6204 +12829TIP3 H293111 9.775 1.791 12.255 -1.1445 0.9557 0.9340 +12830TIP3 OH293112 1.800 3.516 9.860 -0.0052 0.1974 -1.0266 +12830TIP3 H193113 1.839 3.548 9.779 0.7627 -2.3396 -1.7600 +12830TIP3 H293114 1.726 3.462 9.832 -2.4111 2.5682 0.2346 +12831TIP3 OH293115 10.543 5.694 10.719 -0.6939 0.6308 -0.4221 +12831TIP3 H193116 10.637 5.716 10.720 -0.6534 0.6450 -2.3535 +12831TIP3 H293117 10.499 5.777 10.741 -0.3119 1.1463 -1.5353 +12832TIP3 OH293118 3.816 7.845 14.768 -0.1162 -0.3652 -0.8695 +12832TIP3 H193119 3.839 7.784 14.698 0.2375 0.3722 -1.4182 +12832TIP3 H293120 3.725 7.867 14.751 -0.4128 -1.1628 -0.3380 +12833TIP3 OH293121 1.152 7.982 2.141 0.0694 0.5569 0.6571 +12833TIP3 H193122 1.151 7.956 2.233 -2.2440 -0.1769 0.4877 +12833TIP3 H293123 1.223 7.930 2.102 -0.9549 -1.5653 1.4300 +12834TIP3 OH293124 10.358 8.112 12.108 0.2425 0.0447 0.1433 +12834TIP3 H193125 10.316 8.037 12.148 0.8194 -0.4302 -0.1289 +12834TIP3 H293126 10.373 8.086 12.017 1.1059 0.2070 0.2299 +12835TIP3 OH293127 2.338 9.435 9.326 -0.2979 -0.1492 -0.4289 +12835TIP3 H193128 2.415 9.381 9.344 0.3887 0.5233 -1.2766 +12835TIP3 H293129 2.335 9.442 9.231 -0.8018 0.7023 -0.3582 +12836TIP3 OH293130 6.206 1.147 11.600 0.0794 0.1152 0.6474 +12836TIP3 H193131 6.178 1.217 11.540 -1.1311 -0.5983 0.3452 +12836TIP3 H293132 6.149 1.073 11.579 0.0965 -0.3755 2.2190 +12837TIP3 OH293133 6.073 8.442 10.108 0.1501 -0.0279 -0.0290 +12837TIP3 H193134 6.091 8.351 10.133 -0.7629 -0.6645 -1.4766 +12837TIP3 H293135 6.115 8.452 10.022 -1.5691 0.1741 -0.9022 +12838TIP3 OH293136 1.677 1.975 11.292 0.3077 -0.0987 0.2265 +12838TIP3 H193137 1.631 1.897 11.323 -0.1278 -0.7642 -1.9677 +12838TIP3 H293138 1.658 2.041 11.359 -1.0462 -1.2925 1.0884 +12839TIP3 OH293139 6.117 3.987 8.629 0.0312 1.0563 -0.7541 +12839TIP3 H193140 6.143 4.078 8.613 -0.3795 1.0431 -1.5112 +12839TIP3 H293141 6.035 3.976 8.582 0.3476 0.1377 -1.1141 +12840TIP3 OH293142 6.344 5.467 11.754 -0.0238 0.4892 -0.3081 +12840TIP3 H193143 6.288 5.543 11.762 0.8586 0.9358 2.7709 +12840TIP3 H293144 6.394 5.482 11.673 -0.7317 2.5649 -0.4066 +12841TIP3 OH293145 8.719 5.039 12.295 0.2019 0.0584 -0.5383 +12841TIP3 H193146 8.634 5.081 12.309 0.3477 0.1063 0.2203 +12841TIP3 H293147 8.775 5.110 12.263 0.7512 0.7600 1.7954 +12842TIP3 OH293148 2.614 5.075 11.488 0.0429 -0.2509 0.2426 +12842TIP3 H193149 2.674 5.004 11.466 1.0350 1.0534 -1.5606 +12842TIP3 H293150 2.555 5.080 11.413 -0.9421 -0.1029 1.0184 +12843TIP3 OH293151 0.965 11.243 22.444 -0.1512 -0.2878 0.1946 +12843TIP3 H193152 0.972 11.336 22.463 -1.6234 -0.3052 0.9897 +12843TIP3 H293153 0.885 11.215 22.489 0.4227 -2.0046 0.2346 +12844TIP3 OH293154 3.964 6.119 10.667 0.2229 -0.1605 0.7464 +12844TIP3 H193155 3.893 6.130 10.729 0.5391 0.7470 0.9632 +12844TIP3 H293156 4.043 6.114 10.722 0.4842 0.4722 0.4373 +12845TIP3 OH293157 7.310 0.322 11.936 0.2114 0.0356 0.2589 +12845TIP3 H193158 7.242 0.267 11.896 0.3471 0.6195 -0.8272 +12845TIP3 H293159 7.262 0.379 11.996 -0.1752 -0.0399 0.0312 +12846TIP3 OH293160 7.235 2.338 14.731 0.1208 0.7868 -0.2984 +12846TIP3 H193161 7.230 2.243 14.743 -0.9303 0.8142 -0.4836 +12846TIP3 H293162 7.325 2.360 14.755 0.2444 -0.1937 0.1747 +12847TIP3 OH293163 6.354 2.694 9.021 -0.3858 0.3673 0.0603 +12847TIP3 H193164 6.295 2.650 8.959 -1.7711 -1.1802 2.3107 +12847TIP3 H293165 6.295 2.728 9.089 1.2073 -0.0234 1.6993 +12848TIP3 OH293166 4.915 2.731 14.315 0.3669 -0.0831 0.0731 +12848TIP3 H193167 4.942 2.657 14.370 -1.3193 -1.3456 -0.7080 +12848TIP3 H293168 4.916 2.695 14.226 -1.8837 0.3464 -0.1814 +12849TIP3 OH293169 1.726 2.512 9.511 -0.0635 -0.0155 -0.3439 +12849TIP3 H193170 1.654 2.512 9.448 -1.3807 -1.8695 1.0357 +12849TIP3 H293171 1.752 2.420 9.518 0.1861 0.1479 1.6021 +12850TIP3 OH293172 5.708 1.378 8.601 0.4607 -0.5986 0.2074 +12850TIP3 H193173 5.646 1.309 8.624 -0.1885 -0.2885 -0.5476 +12850TIP3 H293174 5.744 1.350 8.516 0.6051 -0.2829 0.1633 +12851TIP3 OH293175 0.298 9.564 9.711 0.1874 0.3828 -0.2648 +12851TIP3 H193176 0.215 9.548 9.756 -0.1675 1.2436 -0.5844 +12851TIP3 H293177 0.340 9.479 9.707 -0.1121 0.1487 1.0306 +12852TIP3 OH293178 10.349 6.062 11.649 0.2294 0.1891 -0.1161 +12852TIP3 H193179 10.427 6.105 11.616 -0.7536 0.7063 -1.9131 +12852TIP3 H293180 10.309 6.126 11.708 1.2029 -0.1415 0.9436 +12853TIP3 OH293181 0.896 8.372 11.921 -0.0852 -0.7833 0.3583 +12853TIP3 H193182 0.960 8.313 11.881 0.2050 -0.6789 0.6654 +12853TIP3 H293183 0.921 8.459 11.889 -2.3857 -1.0794 -2.6642 +12854TIP3 OH293184 11.462 1.195 14.048 0.2815 -0.6988 -0.0262 +12854TIP3 H193185 11.472 1.120 13.990 -1.3108 -1.3683 0.4850 +12854TIP3 H293186 11.387 1.243 14.013 0.7893 0.2253 0.1133 +12855TIP3 OH293187 5.881 2.244 13.864 0.0160 -0.2845 -0.0347 +12855TIP3 H193188 5.939 2.202 13.927 0.6261 0.0820 -0.3468 +12855TIP3 H293189 5.890 2.192 13.784 1.1699 0.7142 -0.5828 +12856TIP3 OH293190 6.416 8.859 8.556 0.1117 0.3820 -0.6510 +12856TIP3 H193191 6.340 8.818 8.513 0.3821 0.0652 -0.8314 +12856TIP3 H293192 6.483 8.791 8.555 0.0144 0.2297 0.6006 +12857TIP3 OH293193 10.719 8.292 13.306 -0.4376 -0.2708 0.0382 +12857TIP3 H193194 10.703 8.208 13.261 -1.5676 -1.2043 2.0433 +12857TIP3 H293195 10.635 8.338 13.299 -0.3226 -0.0185 0.3445 +12858TIP3 OH293196 6.293 7.834 10.394 -0.1925 0.1894 0.3159 +12858TIP3 H193197 6.373 7.786 10.373 1.0527 2.8036 -1.4267 +12858TIP3 H293198 6.227 7.766 10.406 2.0122 -2.0244 0.6969 +12859TIP3 OH293199 11.187 1.824 9.644 -0.1878 -0.4037 0.0781 +12859TIP3 H193200 11.126 1.756 9.615 0.6470 -1.5824 0.9769 +12859TIP3 H293201 11.206 1.801 9.735 1.0139 0.3643 0.0305 +12860TIP3 OH293202 1.983 3.434 12.922 0.1963 -0.7873 -0.2140 +12860TIP3 H193203 2.016 3.359 12.874 0.2969 -0.6101 -0.4257 +12860TIP3 H293204 1.956 3.496 12.853 0.3418 -0.5313 -0.0429 +12861TIP3 OH293205 0.535 2.523 8.877 -0.3136 0.0563 0.5183 +12861TIP3 H193206 0.622 2.545 8.911 -0.7322 0.5350 1.2864 +12861TIP3 H293207 0.516 2.436 8.913 0.4845 -0.7400 -0.8949 +12862TIP3 OH293208 3.540 5.591 10.900 0.3610 -0.2201 0.5544 +12862TIP3 H193209 3.531 5.596 10.995 -1.0304 1.5212 0.3796 +12862TIP3 H293210 3.451 5.573 10.869 1.0873 -2.7083 -0.3896 +12863TIP3 OH293211 0.150 1.969 13.124 -0.4620 -0.4615 0.0833 +12863TIP3 H193212 0.069 2.011 13.153 -0.3951 1.2486 -1.9013 +12863TIP3 H293213 0.121 1.893 13.073 -0.7238 -0.8077 0.7345 +12864TIP3 OH293214 5.673 10.506 8.003 0.2476 0.4626 -0.3523 +12864TIP3 H193215 5.631 10.472 8.082 -2.0273 -0.4079 -1.8438 +12864TIP3 H293216 5.670 10.601 8.014 -2.2588 0.4476 -0.4040 +12865TIP3 OH293217 7.163 5.164 12.836 0.2660 -0.1842 0.7282 +12865TIP3 H193218 7.226 5.095 12.853 0.6718 0.4260 1.7926 +12865TIP3 H293219 7.213 5.233 12.792 0.1677 -0.0269 0.8578 +12866TIP3 OH293220 10.086 3.833 9.400 0.2165 0.1460 0.1055 +12866TIP3 H193221 10.142 3.825 9.476 -2.5368 0.9155 2.3903 +12866TIP3 H293222 10.029 3.908 9.420 -0.8711 0.1622 -2.5725 +12867TIP3 OH293223 5.224 4.323 13.458 -0.7038 -0.0076 0.4596 +12867TIP3 H193224 5.230 4.230 13.480 2.1585 -0.1178 -0.4754 +12867TIP3 H293225 5.201 4.365 13.541 1.9992 -1.1909 1.9501 +12868TIP3 OH293226 11.015 1.416 12.727 -0.0323 0.0432 0.0221 +12868TIP3 H193227 10.984 1.332 12.761 0.5483 -0.3355 -0.3605 +12868TIP3 H293228 11.091 1.393 12.673 -0.4948 0.7058 -0.9326 +12869TIP3 OH293229 2.628 1.159 10.366 -0.1363 0.4075 -0.4474 +12869TIP3 H193230 2.713 1.197 10.386 0.1484 -0.7835 0.7642 +12869TIP3 H293231 2.565 1.224 10.397 0.3366 0.5215 0.2934 +12870TIP3 OH293232 5.457 4.796 13.282 0.7981 -0.0023 0.5663 +12870TIP3 H193233 5.415 4.775 13.199 -0.0363 -0.2262 1.0299 +12870TIP3 H293234 5.535 4.846 13.258 0.0031 0.8562 -0.2962 +12871TIP3 OH293235 4.002 8.965 12.902 -0.4476 0.0848 -0.1965 +12871TIP3 H193236 3.941 8.956 12.975 0.4011 -3.9481 0.2481 +12871TIP3 H293237 3.967 8.907 12.835 0.6214 1.1060 -1.7101 +12872TIP3 OH293238 4.826 4.088 10.575 -0.0499 0.1224 0.0738 +12872TIP3 H193239 4.912 4.045 10.569 -0.2198 -0.2651 0.3443 +12872TIP3 H293240 4.773 4.027 10.626 -1.1767 -0.7184 -2.0023 +12873TIP3 OH293241 9.951 0.762 13.813 0.3012 0.2602 -0.1198 +12873TIP3 H193242 9.996 0.790 13.893 0.7016 -0.3768 -0.1183 +12873TIP3 H293243 9.865 0.734 13.843 0.3987 0.1608 0.0683 +12874TIP3 OH293244 0.075 2.322 8.969 0.0542 0.1752 -0.1367 +12874TIP3 H193245 -0.005 2.304 9.018 -1.2995 -1.6453 -2.7855 +12874TIP3 H293246 0.127 2.241 8.977 0.8189 0.6745 0.0706 +12875TIP3 OH293247 10.556 2.701 13.298 -0.1872 -0.4109 -0.0118 +12875TIP3 H193248 10.484 2.738 13.348 -0.3672 1.1492 -1.3588 +12875TIP3 H293249 10.635 2.730 13.344 -0.3241 1.7448 -1.0309 +12876TIP3 OH293250 6.678 1.676 14.432 -1.0971 0.2637 0.0782 +12876TIP3 H193251 6.675 1.617 14.507 0.3208 1.5139 1.2101 +12876TIP3 H293252 6.765 1.717 14.438 -1.5595 1.5521 -1.3381 +12877TIP3 OH293253 7.016 1.784 8.883 0.6797 0.1975 -0.1709 +12877TIP3 H193254 7.035 1.801 8.975 -2.5812 2.2172 0.2778 +12877TIP3 H293255 6.978 1.696 8.882 -0.3808 0.6262 0.6603 +12878TIP3 OH293256 7.066 10.519 8.586 0.3309 -0.7646 -0.6613 +12878TIP3 H193257 7.093 10.576 8.515 0.1255 0.8015 0.4532 +12878TIP3 H293258 7.108 10.557 8.664 -0.7729 -1.4348 0.2865 +12879TIP3 OH293259 11.301 6.492 8.735 0.1359 0.0433 0.3524 +12879TIP3 H193260 11.259 6.501 8.649 -0.0379 0.0308 0.4352 +12879TIP3 H293261 11.270 6.407 8.767 -0.8736 0.6456 1.0162 +12880TIP3 OH293262 11.485 4.748 10.464 0.0913 0.1141 -0.4815 +12880TIP3 H193263 11.530 4.730 10.382 -1.1606 3.9404 -2.2444 +12880TIP3 H293264 11.477 4.843 10.467 0.5655 0.2516 4.4301 +12881TIP3 OH293265 10.297 8.266 7.914 -0.5409 0.0122 0.5993 +12881TIP3 H193266 10.350 8.345 7.911 0.1910 -0.4947 -0.3314 +12881TIP3 H293267 10.339 8.206 7.853 -2.0359 -0.5083 0.0260 +12882TIP3 OH293268 5.284 2.149 10.579 0.3518 -0.3804 0.3093 +12882TIP3 H193269 5.288 2.054 10.570 -0.3925 -0.3555 -0.3057 +12882TIP3 H293270 5.273 2.182 10.490 0.0016 0.2485 0.5759 +12883TIP3 OH293271 4.242 9.448 11.653 -0.1957 -0.5463 -0.1952 +12883TIP3 H193272 4.300 9.378 11.682 0.9294 0.3579 -0.1789 +12883TIP3 H293273 4.178 9.405 11.597 0.2116 -1.6437 0.1553 +12884TIP3 OH293274 1.500 6.016 11.101 -0.5664 -0.4445 0.1083 +12884TIP3 H193275 1.573 6.059 11.057 -1.2431 0.2659 -0.3386 +12884TIP3 H293276 1.542 5.953 11.160 0.3807 -1.0640 -1.1727 +12885TIP3 OH293277 1.938 11.329 9.186 -0.4047 -0.1677 -0.1708 +12885TIP3 H193278 1.914 11.245 9.225 -2.6380 1.3692 2.1487 +12885TIP3 H293279 1.999 11.368 9.249 0.8736 -0.1414 -1.3876 +12886TIP3 OH293280 5.200 9.963 11.964 -0.2819 0.4231 -0.0080 +12886TIP3 H193281 5.286 9.922 11.973 0.1621 1.4575 0.5917 +12886TIP3 H293282 5.169 9.974 12.054 -1.0909 -0.0205 -0.2230 +12887TIP3 OH293283 4.452 3.460 11.542 -0.1535 0.0687 0.8813 +12887TIP3 H193284 4.540 3.443 11.509 -0.3168 1.3601 -0.3230 +12887TIP3 H293285 4.465 3.501 11.627 0.3543 -1.1079 1.3872 +12888TIP3 OH293286 0.609 3.800 9.697 -0.3260 -0.2984 0.5372 +12888TIP3 H193287 0.570 3.838 9.618 1.8516 -0.8997 -0.9304 +12888TIP3 H293288 0.702 3.820 9.690 0.3073 -2.4733 1.6790 +12889TIP3 OH293289 0.434 9.339 14.081 0.0893 0.4616 0.1270 +12889TIP3 H193290 0.467 9.256 14.114 3.3281 1.7807 0.6272 +12889TIP3 H293291 0.363 9.363 14.141 1.0931 -0.5684 1.8023 +12890TIP3 OH293292 8.438 2.730 14.316 0.4810 -0.3508 -0.3724 +12890TIP3 H193293 8.368 2.795 14.320 0.3648 -0.4523 -0.7476 +12890TIP3 H293294 8.516 2.780 14.293 0.7215 -0.0958 0.9510 +12891TIP3 OH293295 6.872 5.708 9.898 -0.2726 -0.0023 -0.4326 +12891TIP3 H193296 6.804 5.774 9.908 -0.4719 -0.4372 1.2755 +12891TIP3 H293297 6.852 5.642 9.964 1.6565 -0.2672 -0.0403 +12892TIP3 OH293298 1.393 11.531 12.931 -0.0011 0.0097 0.4670 +12892TIP3 H193299 1.475 11.578 12.918 -0.1792 -0.1989 -1.8038 +12892TIP3 H293300 1.420 11.440 12.946 0.2508 -0.4955 -2.3794 +12893TIP3 OH293301 7.245 7.574 14.301 -0.4634 0.7864 0.0687 +12893TIP3 H193302 7.250 7.544 14.210 -1.2748 1.4615 -0.2092 +12893TIP3 H293303 7.204 7.500 14.348 -0.4578 0.6092 -0.2021 +12894TIP3 OH293304 2.168 0.069 11.201 -0.3447 0.4660 0.3794 +12894TIP3 H193305 2.128 -0.015 11.221 -0.5791 0.5983 0.4819 +12894TIP3 H293306 2.115 0.104 11.129 -0.4900 0.6934 0.5923 +12895TIP3 OH293307 10.503 8.634 13.971 0.1201 0.0231 -0.4372 +12895TIP3 H193308 10.413 8.604 13.963 0.2448 -0.6480 0.5044 +12895TIP3 H293309 10.514 8.696 13.899 -0.7886 -0.6159 -1.1491 +12896TIP3 OH293310 5.261 3.317 13.803 -0.1437 0.0981 -0.1424 +12896TIP3 H193311 5.310 3.301 13.884 0.1655 -0.3510 -0.4099 +12896TIP3 H293312 5.188 3.373 13.829 -1.3171 -1.8081 0.8877 +12897TIP3 OH293313 5.217 5.517 11.281 -0.1613 -0.5833 0.1502 +12897TIP3 H193314 5.311 5.511 11.299 -0.1017 -0.2219 -0.0246 +12897TIP3 H293315 5.175 5.492 11.363 0.0590 -2.1908 -0.1859 +12898TIP3 OH293316 5.176 0.715 12.982 -0.2600 0.1157 0.4990 +12898TIP3 H193317 5.148 0.678 13.066 0.3119 -1.4297 0.0358 +12898TIP3 H293318 5.102 0.698 12.923 -0.5908 1.0490 0.6185 +12899TIP3 OH293319 10.110 1.865 12.122 0.0695 -0.3589 0.4736 +12899TIP3 H193320 10.168 1.941 12.124 0.0415 -0.2962 -0.6487 +12899TIP3 H293321 10.102 1.843 12.029 -1.3846 -0.6081 0.6331 +12900TIP3 OH293322 4.752 5.836 10.476 -0.0600 0.2207 0.2422 +12900TIP3 H193323 4.742 5.779 10.552 -1.3880 0.4427 0.2598 +12900TIP3 H293324 4.762 5.777 10.402 1.2324 0.0018 0.5760 +12901TIP3 OH293325 6.240 10.482 8.831 -0.1310 -1.0342 0.0564 +12901TIP3 H193326 6.318 10.509 8.781 -0.2613 -1.3099 -0.3031 +12901TIP3 H293327 6.208 10.405 8.784 0.1923 -1.7726 1.0166 +12902TIP3 OH293328 3.092 9.803 9.402 0.4008 0.4061 0.4887 +12902TIP3 H193329 3.142 9.836 9.477 2.9143 0.3532 -1.0584 +12902TIP3 H293330 3.131 9.718 9.383 1.5214 1.4675 -2.3558 +12903TIP3 OH293331 10.794 6.785 8.041 0.2476 -0.4880 0.3312 +12903TIP3 H193332 10.886 6.762 8.034 0.1762 -0.4004 -1.2045 +12903TIP3 H293333 10.755 6.712 8.090 1.1471 -0.4271 1.1630 +12904TIP3 OH293334 9.208 6.714 12.603 -0.7863 -0.6474 -0.1219 +12904TIP3 H193335 9.165 6.745 12.683 1.4514 0.0201 0.9231 +12904TIP3 H293336 9.206 6.619 12.609 0.6126 -0.6252 1.5348 +12905TIP3 OH293337 4.103 5.780 11.788 0.0477 0.6495 -0.7956 +12905TIP3 H193338 4.179 5.745 11.834 -0.0172 2.8733 1.1606 +12905TIP3 H293339 4.138 5.856 11.740 -0.4981 0.1901 -1.9612 +12906TIP3 OH293340 10.561 1.831 8.805 0.6159 -0.1620 -0.3900 +12906TIP3 H193341 10.470 1.805 8.793 0.2673 1.6586 -2.3752 +12906TIP3 H293342 10.562 1.878 8.889 -0.4009 0.2306 -0.5885 +12907TIP3 OH293343 6.163 6.603 12.366 -0.1647 0.3313 -0.8427 +12907TIP3 H193344 6.134 6.614 12.456 -0.0677 1.6988 -0.9472 +12907TIP3 H293345 6.238 6.663 12.358 -1.1834 1.4941 -2.2573 +12908TIP3 OH293346 11.124 2.010 7.913 -0.8316 0.3609 -0.1681 +12908TIP3 H193347 11.115 1.937 7.974 -0.9167 -0.7644 -1.4791 +12908TIP3 H293348 11.116 2.088 7.968 -0.8972 -0.6000 1.2484 +12909TIP3 OH293349 6.629 2.750 10.375 0.1490 -0.6798 -0.6039 +12909TIP3 H193350 6.592 2.676 10.326 -1.0420 -2.2344 2.4022 +12909TIP3 H293351 6.554 2.789 10.420 1.0611 1.1950 -0.6319 +12910TIP3 OH293352 2.945 8.702 13.542 0.6053 -0.3359 0.1718 +12910TIP3 H193353 2.903 8.787 13.555 -0.2742 -0.3896 -1.8967 +12910TIP3 H293354 3.020 8.721 13.484 0.7666 -0.8768 0.1922 +12911TIP3 OH293355 5.596 7.151 9.598 -0.4395 0.0370 1.0588 +12911TIP3 H193356 5.641 7.103 9.529 3.0586 3.4839 0.5618 +12911TIP3 H293357 5.652 7.141 9.675 -1.8820 -0.0880 2.1319 +12912TIP3 OH293358 10.042 11.226 11.897 -0.1795 0.3917 0.2069 +12912TIP3 H193359 10.053 11.141 11.938 -0.9573 0.0493 -0.2629 +12912TIP3 H293360 9.955 11.222 11.857 0.5877 0.6300 -1.6064 +12913TIP3 OH293361 0.929 10.833 12.685 0.6967 -0.1297 -0.0997 +12913TIP3 H193362 0.981 10.788 12.751 -0.3163 -1.4393 -0.1575 +12913TIP3 H293363 0.870 10.889 12.736 1.3605 0.4750 0.0099 +12914TIP3 OH293364 9.809 6.371 10.732 0.0707 0.3361 0.6968 +12914TIP3 H193365 9.858 6.453 10.731 1.6444 -0.5406 -0.4901 +12914TIP3 H293366 9.722 6.394 10.701 0.2955 1.6381 0.9682 +12915TIP3 OH293367 4.081 6.953 13.038 0.3109 -0.2727 0.1325 +12915TIP3 H193368 3.992 6.918 13.040 0.4662 -0.7408 -0.8760 +12915TIP3 H293369 4.069 7.046 13.017 0.0371 -0.2015 0.5748 +12916TIP3 OH293370 0.791 6.890 14.118 -0.4073 0.1459 -0.0198 +12916TIP3 H193371 0.702 6.920 14.102 -0.9420 -1.7380 -0.9521 +12916TIP3 H293372 0.836 6.966 14.155 -2.5018 1.0114 0.9347 +12917TIP3 OH293373 7.597 9.871 9.857 -0.7042 -0.0040 -0.4877 +12917TIP3 H193374 7.670 9.929 9.831 -0.5349 0.3960 0.7966 +12917TIP3 H293375 7.525 9.895 9.798 0.1154 -0.2607 -1.6437 +12918TIP3 OH293376 0.862 5.966 10.401 0.1887 0.0274 -0.0154 +12918TIP3 H193377 0.838 6.059 10.406 1.5167 0.4288 -0.5382 +12918TIP3 H293378 0.804 5.930 10.335 -0.5885 0.3944 0.4520 +12919TIP3 OH293379 4.247 0.118 7.738 0.4496 0.2869 0.1824 +12919TIP3 H193380 4.230 0.059 7.811 -1.7007 0.6793 0.0696 +12919TIP3 H293381 4.201 0.080 7.664 -1.0956 2.0771 0.1333 +12920TIP3 OH293382 11.271 7.740 13.014 0.9242 1.0835 0.3939 +12920TIP3 H193383 11.312 7.654 13.020 0.6852 0.9295 -0.0955 +12920TIP3 H293384 11.177 7.722 13.018 0.8286 1.2044 -0.7630 +12921TIP3 OH293385 6.332 8.942 11.202 -0.4616 -0.6062 0.5160 +12921TIP3 H193386 6.274 8.875 11.164 -0.2433 -1.3770 1.4971 +12921TIP3 H293387 6.420 8.907 11.190 -0.3890 -0.8877 1.7308 +12922TIP3 OH293388 3.898 10.381 9.293 0.4569 0.4271 0.4648 +12922TIP3 H193389 3.974 10.324 9.286 -0.3300 -0.8377 1.6425 +12922TIP3 H293390 3.841 10.337 9.356 -0.3678 2.3275 1.1266 +12923TIP3 OH293391 5.113 4.534 14.475 0.3245 -0.4075 0.4476 +12923TIP3 H193392 5.046 4.581 14.424 0.9594 -0.6282 -0.6082 +12923TIP3 H293393 5.128 4.590 14.551 -0.9812 -0.3047 0.6488 +12924TIP3 OH293394 4.523 1.132 9.530 0.3546 -0.2189 0.1094 +12924TIP3 H193395 4.612 1.164 9.519 0.5783 -1.3577 -1.8193 +12924TIP3 H293396 4.514 1.116 9.624 2.0693 0.1877 0.3653 +12925TIP3 OH293397 8.551 8.793 9.112 0.2492 0.7107 -0.1710 +12925TIP3 H193398 8.480 8.858 9.110 -0.4660 0.0937 2.1523 +12925TIP3 H293399 8.630 8.844 9.094 -0.5686 1.7799 -0.8631 +12926TIP3 OH293400 0.381 2.420 8.665 0.0897 0.2065 -0.4349 +12926TIP3 H193401 0.443 2.446 8.733 0.7197 -0.5662 -0.7093 +12926TIP3 H293402 0.304 2.476 8.681 0.2682 0.1281 0.8359 +12927TIP3 OH293403 2.937 5.013 12.055 -0.1551 0.6267 -0.1968 +12927TIP3 H193404 3.006 4.955 12.088 -0.6307 -1.1058 -2.0565 +12927TIP3 H293405 2.964 5.100 12.082 2.0623 -0.1570 0.2968 +12928TIP3 OH293406 4.506 9.682 10.804 0.3948 0.3265 0.2100 +12928TIP3 H193407 4.538 9.614 10.745 0.2465 -0.3050 0.8414 +12928TIP3 H293408 4.522 9.647 10.892 -2.0714 -0.0478 0.5783 +12929TIP3 OH293409 3.886 8.720 8.741 -0.0541 -0.2130 0.2370 +12929TIP3 H193410 3.918 8.808 8.762 0.8912 -0.2342 -1.0147 +12929TIP3 H293411 3.790 8.729 8.740 0.0382 0.8324 -0.0571 +12930TIP3 OH293412 10.624 2.450 7.891 0.5849 -0.2070 -0.3700 +12930TIP3 H193413 10.589 2.506 7.961 -1.8912 -0.1814 -1.5027 +12930TIP3 H293414 10.640 2.510 7.818 0.8264 -0.5615 -0.6133 +12931TIP3 OH293415 7.911 7.012 14.543 -0.4332 0.2011 0.1293 +12931TIP3 H193416 7.961 7.011 14.625 -0.2547 3.3873 0.2008 +12931TIP3 H293417 7.954 7.081 14.491 -1.2596 -0.9526 -2.1807 +12932TIP3 OH293418 8.697 4.821 10.436 -0.4468 0.4190 0.4499 +12932TIP3 H193419 8.698 4.898 10.493 0.3352 -1.3383 2.9927 +12932TIP3 H293420 8.607 4.790 10.440 -0.7937 1.2260 -0.6788 +12933TIP3 OH293421 9.060 4.538 7.752 0.0736 0.0378 -0.6730 +12933TIP3 H193422 9.073 4.617 7.700 2.3068 0.1822 -0.0087 +12933TIP3 H293423 8.965 4.533 7.766 -0.2401 1.8212 -1.8909 +12934TIP3 OH293424 10.387 5.896 10.767 -0.3406 0.0534 0.4565 +12934TIP3 H193425 10.299 5.888 10.731 -0.2988 -0.1290 0.3955 +12934TIP3 H293426 10.426 5.971 10.721 -0.2998 -0.1554 0.1468 +12935TIP3 OH293427 8.935 1.008 9.351 -0.2623 0.4400 -0.0255 +12935TIP3 H193428 8.922 0.967 9.436 1.6897 -0.4960 -0.1097 +12935TIP3 H293429 8.883 1.088 9.353 -1.2583 -0.2195 1.5437 +12936TIP3 OH293430 3.610 1.266 11.172 -0.0078 0.4658 0.8600 +12936TIP3 H193431 3.692 1.224 11.194 -0.1439 0.8723 2.2519 +12936TIP3 H293432 3.544 1.220 11.225 -0.9859 -1.0140 -1.5115 +12937TIP3 OH293433 5.001 4.972 9.587 0.1702 -0.1772 -0.3321 +12937TIP3 H193434 4.952 4.962 9.505 -0.9075 0.4527 0.1999 +12937TIP3 H293435 5.070 4.907 9.582 0.7208 0.4828 -2.1573 +12938TIP3 OH293436 1.614 0.819 12.825 0.4983 0.6225 0.2519 +12938TIP3 H193437 1.703 0.786 12.813 -0.6123 -2.3106 -0.8115 +12938TIP3 H293438 1.573 0.812 12.738 -1.5628 -0.8066 1.2587 +12939TIP3 OH293439 11.068 0.748 12.738 0.0392 -0.8272 0.2909 +12939TIP3 H193440 11.110 0.755 12.652 0.1256 3.2353 0.4684 +12939TIP3 H293441 11.140 0.762 12.801 -0.6745 0.9248 0.7753 +12940TIP3 OH293442 9.239 2.908 8.582 0.3082 0.0756 0.3717 +12940TIP3 H193443 9.223 2.966 8.508 1.5564 0.1610 0.1522 +12940TIP3 H293444 9.181 2.941 8.651 1.2072 1.8207 0.3600 +12941TIP3 OH293445 5.122 5.819 9.618 0.2324 0.0960 0.0138 +12941TIP3 H193446 5.080 5.898 9.652 0.2921 0.2243 -0.2047 +12941TIP3 H293447 5.083 5.747 9.667 0.3317 0.2797 0.3658 +12942TIP3 OH293448 2.194 7.536 13.172 -0.3961 0.1815 -0.1843 +12942TIP3 H193449 2.197 7.528 13.268 0.3472 -0.9351 -0.2757 +12942TIP3 H293450 2.264 7.597 13.151 -1.0076 0.9674 0.0187 +12943TIP3 OH293451 9.983 10.093 7.748 -0.3342 0.3140 0.4308 +12943TIP3 H193452 10.025 10.122 7.829 2.2449 1.1059 -1.0672 +12943TIP3 H293453 9.890 10.114 7.759 -0.6742 -2.1824 4.2392 +12944TIP3 OH293454 0.351 7.750 8.654 -0.4859 0.1152 0.3966 +12944TIP3 H193455 0.274 7.709 8.613 -1.0937 0.3914 1.2366 +12944TIP3 H293456 0.366 7.829 8.602 -1.6768 0.8285 1.1077 +12945TIP3 OH293457 1.564 0.297 12.351 0.7955 -0.1344 -0.2755 +12945TIP3 H193458 1.561 0.201 12.350 -0.6214 -0.1278 -1.8774 +12945TIP3 H293459 1.604 0.321 12.268 -1.4860 0.6327 -1.2433 +12946TIP3 OH293460 10.777 2.878 13.521 -0.0320 -0.1435 -0.6241 +12946TIP3 H193461 10.698 2.929 13.538 -0.1792 -0.9550 1.3814 +12946TIP3 H293462 10.840 2.942 13.488 -0.7898 0.9612 -0.0070 +12947TIP3 OH293463 6.353 2.791 10.749 -0.0100 0.2181 -0.9219 +12947TIP3 H193464 6.396 2.795 10.835 0.9613 -0.3866 -1.3718 +12947TIP3 H293465 6.402 2.853 10.695 -0.6012 0.5737 -1.0586 +12948TIP3 OH293466 9.566 5.895 10.434 -0.5202 -0.0764 0.2598 +12948TIP3 H193467 9.616 5.845 10.369 -0.9523 -1.2673 0.8099 +12948TIP3 H293468 9.523 5.964 10.384 0.0224 -0.3038 -0.5446 +12949TIP3 OH293469 3.369 2.356 12.781 0.1619 0.6236 -0.6634 +12949TIP3 H193470 3.427 2.313 12.844 -2.6144 -0.7224 1.1405 +12949TIP3 H293471 3.333 2.430 12.829 -0.5630 0.7057 -1.3237 +12950TIP3 OH293472 2.280 7.833 11.697 0.2175 -0.2943 0.2136 +12950TIP3 H193473 2.250 7.913 11.654 -0.7474 -0.0996 1.2032 +12950TIP3 H293474 2.203 7.799 11.741 1.1408 -0.5529 1.6874 +12951TIP3 OH293475 10.577 6.089 11.277 0.1162 -0.5309 0.1176 +12951TIP3 H193476 10.575 6.011 11.221 -0.2377 -1.5070 1.4279 +12951TIP3 H293477 10.512 6.148 11.239 -0.5083 -1.3984 -0.2049 +12952TIP3 OH293478 0.938 2.890 11.013 -0.2257 -0.0535 0.1197 +12952TIP3 H193479 0.858 2.900 11.066 1.1143 -0.7512 2.4072 +12952TIP3 H293480 0.929 2.803 10.973 -2.0845 1.1898 -2.4385 +12953TIP3 OH293481 0.831 2.137 12.782 0.2875 -1.2292 0.1253 +12953TIP3 H193482 0.831 2.225 12.744 4.5157 -1.0948 -0.0210 +12953TIP3 H293483 0.850 2.152 12.875 -0.3965 -1.9630 0.3954 +12954TIP3 OH293484 8.007 6.669 14.359 0.2528 0.4708 0.7180 +12954TIP3 H193485 8.085 6.629 14.320 0.1880 0.8892 0.1349 +12954TIP3 H293486 7.945 6.597 14.368 0.4270 0.2824 0.4328 +12955TIP3 OH293487 0.110 5.515 12.214 0.3540 -0.7879 0.0716 +12955TIP3 H193488 0.041 5.503 12.279 -0.7827 1.0472 -0.7206 +12955TIP3 H293489 0.172 5.574 12.257 0.9993 -1.7056 0.4385 +12956TIP3 OH293490 10.640 6.021 14.248 -0.5380 0.1237 0.4291 +12956TIP3 H193491 10.575 6.057 14.187 -0.1225 0.4492 0.1682 +12956TIP3 H293492 10.695 6.096 14.271 0.0689 -0.2462 0.2255 +12957TIP3 OH293493 7.792 11.471 10.667 -0.4613 -0.0878 0.0465 +12957TIP3 H193494 7.831 11.506 10.586 -2.7304 1.2050 -0.5778 +12957TIP3 H293495 7.787 11.547 10.725 0.5861 -0.8855 1.2237 +12958TIP3 OH293496 11.131 2.820 9.903 0.6212 0.0257 0.0662 +12958TIP3 H193497 11.208 2.867 9.871 -1.9736 3.9278 -1.1827 +12958TIP3 H293498 11.087 2.789 9.824 -0.7063 0.8170 0.4555 +12959TIP3 OH293499 7.098 10.065 10.829 0.7576 0.3660 0.2865 +12959TIP3 H193500 7.130 10.140 10.879 -0.7529 2.0839 -1.1615 +12959TIP3 H293501 7.006 10.058 10.854 -0.2056 1.6174 -2.4598 +12960TIP3 OH293502 7.798 4.384 8.741 -0.3025 -0.5134 -0.2854 +12960TIP3 H193503 7.884 4.352 8.768 -0.0632 -0.5891 -1.1106 +12960TIP3 H293504 7.816 4.470 8.702 -0.6454 -0.3761 -0.1397 +12961TIP3 OH293505 6.351 3.524 9.092 -0.1389 0.0778 0.0444 +12961TIP3 H193506 6.420 3.484 9.039 -0.9548 -1.4827 0.0925 +12961TIP3 H293507 6.334 3.608 9.050 1.5685 0.3632 -0.1389 +12962TIP3 OH293508 3.205 7.112 13.008 0.0404 -0.4909 -0.5561 +12962TIP3 H193509 3.300 7.115 13.010 0.0149 0.7127 -0.8607 +12962TIP3 H293510 3.177 7.201 13.027 -1.0303 -0.8132 -0.5407 +12963TIP3 OH293511 3.286 9.421 10.673 0.5308 0.1924 0.4660 +12963TIP3 H193512 3.326 9.506 10.655 0.8592 -0.1938 -0.7599 +12963TIP3 H293513 3.261 9.425 10.765 0.2004 1.7497 0.3343 +12964TIP3 OH293514 3.956 4.563 9.684 0.4150 -0.1455 -0.5458 +12964TIP3 H193515 3.991 4.475 9.677 -1.8280 -1.0370 -1.7772 +12964TIP3 H293516 4.008 4.605 9.751 -0.0071 -3.2074 1.9114 +12965TIP3 OH293517 9.033 9.627 12.332 0.0183 -0.9407 0.1747 +12965TIP3 H193518 8.983 9.550 12.306 -0.4999 -0.4042 -0.4467 +12965TIP3 H293519 9.078 9.655 12.253 0.2256 -0.6218 0.4021 +12966TIP3 OH293520 7.681 8.737 14.604 -0.7250 0.2141 -0.4093 +12966TIP3 H193521 7.649 8.723 14.514 -0.3751 2.1433 -0.8917 +12966TIP3 H293522 7.658 8.828 14.623 0.4845 0.2765 0.9237 +12967TIP3 OH293523 8.219 2.395 8.662 0.0744 -0.1473 -0.1103 +12967TIP3 H193524 8.245 2.340 8.588 -1.3508 -0.5633 -0.3337 +12967TIP3 H293525 8.230 2.338 8.739 1.0350 0.1073 -0.0500 +12968TIP3 OH293526 6.442 2.327 13.892 0.1689 0.3805 -0.5924 +12968TIP3 H193527 6.466 2.419 13.885 0.7658 0.2291 -0.5455 +12968TIP3 H293528 6.496 2.282 13.827 -0.4802 0.1246 -0.9665 +12969TIP3 OH293529 6.648 9.079 14.658 -0.3852 -0.4345 -0.9289 +12969TIP3 H193530 6.652 9.154 14.598 0.2396 0.3120 0.0226 +12969TIP3 H293531 6.644 9.003 14.600 -2.0657 0.3488 -1.9264 +12970TIP3 OH293532 2.972 6.463 10.765 0.6267 0.3038 -0.5488 +12970TIP3 H193533 3.011 6.533 10.817 1.2592 -1.9288 2.2402 +12970TIP3 H293534 3.024 6.462 10.684 0.6749 2.8746 -0.6384 +12971TIP3 OH293535 7.195 7.027 11.224 1.0526 0.7998 -0.5406 +12971TIP3 H193536 7.142 6.956 11.260 -0.7484 1.5802 -1.5163 +12971TIP3 H293537 7.267 6.983 11.179 0.2360 -0.3888 -0.7346 +12972TIP3 OH293538 6.605 6.569 7.474 0.5068 -0.0685 -0.2393 +12972TIP3 H193539 6.645 6.629 7.412 1.7337 -0.8363 -0.2238 +12972TIP3 H293540 6.591 6.621 7.553 0.5766 0.4557 -0.5703 +12973TIP3 OH293541 3.939 9.626 13.885 -0.1800 -0.1688 0.1773 +12973TIP3 H193542 4.029 9.658 13.878 -0.3047 0.1623 0.1164 +12973TIP3 H293543 3.941 9.565 13.959 0.9256 -2.9013 -1.9265 +12974TIP3 OH293544 4.086 5.860 7.271 0.3066 0.3812 0.2896 +12974TIP3 H193545 4.095 5.938 7.216 0.7417 -0.4011 -0.7946 +12974TIP3 H293546 4.055 5.893 7.355 -0.8491 1.5639 -0.5684 +12975TIP3 OH293547 5.310 4.175 9.661 0.2280 -0.4633 -0.6824 +12975TIP3 H193548 5.219 4.156 9.637 -0.3670 0.9378 0.3512 +12975TIP3 H293549 5.310 4.268 9.684 2.2738 -0.0242 -2.2136 +12976TIP3 OH293550 9.827 1.568 10.631 0.2181 -0.1359 -0.2338 +12976TIP3 H193551 9.828 1.503 10.701 -1.0814 -0.5995 -0.6170 +12976TIP3 H293552 9.853 1.519 10.552 -0.3690 -0.1149 -0.4473 +12977TIP3 OH293553 4.121 5.511 8.256 -0.3092 -0.1679 0.5610 +12977TIP3 H193554 4.026 5.503 8.265 -0.3988 -0.8399 -0.8373 +12977TIP3 H293555 4.153 5.512 8.347 -1.4181 -2.7968 1.0767 +12978TIP3 OH293556 1.193 2.297 12.409 -0.7277 0.2816 -0.5433 +12978TIP3 H193557 1.269 2.347 12.441 -0.5440 0.1361 -0.7502 +12978TIP3 H293558 1.124 2.363 12.399 -1.2251 0.1338 1.4661 +12979TIP3 OH293559 8.558 5.401 8.669 0.0367 0.0746 -0.5173 +12979TIP3 H193560 8.479 5.408 8.723 1.0330 -2.3176 1.4395 +12979TIP3 H293561 8.544 5.324 8.615 2.0560 -2.2876 2.0148 +12980TIP3 OH293562 5.772 10.327 10.418 0.2334 -0.3219 0.6442 +12980TIP3 H193563 5.743 10.290 10.502 1.4002 1.1732 1.7605 +12980TIP3 H293564 5.846 10.272 10.392 -1.3936 -2.0591 -0.4993 +12981TIP3 OH293565 3.301 11.368 10.559 -0.4967 0.6124 0.0383 +12981TIP3 H193566 3.237 11.398 10.494 -1.4595 2.0252 1.5709 +12981TIP3 H293567 3.316 11.444 10.615 1.4256 -0.1488 0.6116 +12982TIP3 OH293568 11.475 8.373 13.585 0.8037 0.8077 0.3998 +12982TIP3 H193569 11.468 8.396 13.493 1.0196 -0.3166 0.0884 +12982TIP3 H293570 11.524 8.290 13.586 -0.5427 -0.0127 1.4107 +12983TIP3 OH293571 10.992 1.092 10.346 -0.0542 -0.3514 -0.1672 +12983TIP3 H193572 11.030 1.004 10.347 1.4300 0.2264 -1.0811 +12983TIP3 H293573 10.904 1.080 10.312 0.4933 -1.3837 -1.3121 +12984TIP3 OH293574 10.235 0.233 12.313 -0.3260 0.0727 0.3520 +12984TIP3 H193575 10.168 0.165 12.320 -1.8923 1.6662 1.4231 +12984TIP3 H293576 10.313 0.194 12.353 -1.1120 -1.1610 0.7330 +12985TIP3 OH293577 6.759 11.458 9.424 0.1269 -0.5891 0.1433 +12985TIP3 H193578 6.790 11.372 9.395 1.6508 -0.0346 0.0515 +12985TIP3 H293579 6.687 11.479 9.365 1.0458 -0.9352 -1.1499 +12986TIP3 OH293580 7.516 8.300 12.521 0.4357 -0.3374 -0.0984 +12986TIP3 H193581 7.440 8.342 12.481 1.5051 1.7011 -0.1227 +12986TIP3 H293582 7.480 8.223 12.564 -1.5864 0.3718 -0.3833 +12987TIP3 OH293583 9.540 4.774 12.879 -0.4734 -0.7171 0.3146 +12987TIP3 H193584 9.548 4.865 12.909 0.5357 -1.0619 1.1379 +12987TIP3 H293585 9.453 4.771 12.839 0.3400 1.1919 -1.8115 +12988TIP3 OH293586 2.955 8.831 11.787 0.5656 -0.6074 0.2003 +12988TIP3 H193587 2.943 8.911 11.735 3.1497 -0.3064 -0.0532 +12988TIP3 H293588 2.979 8.863 11.874 -0.3134 -1.1327 0.6471 +12989TIP3 OH293589 2.810 8.650 13.129 -0.5896 0.0396 -0.0725 +12989TIP3 H193590 2.821 8.668 13.035 1.0955 -2.3316 -0.4079 +12989TIP3 H293591 2.864 8.717 13.172 0.0068 0.0862 -0.8733 +12990TIP3 OH293592 4.540 9.950 13.721 0.1853 -0.3187 -0.4537 +12990TIP3 H193593 4.595 9.889 13.770 2.0268 0.9002 -0.8865 +12990TIP3 H293594 4.549 10.033 13.769 -1.7049 -0.1824 -0.2577 +12991TIP3 OH293595 2.273 5.531 8.172 0.1628 0.3228 0.3437 +12991TIP3 H193596 2.325 5.452 8.159 -0.4750 -0.1982 0.8639 +12991TIP3 H293597 2.188 5.511 8.133 0.1134 0.8865 0.1555 +12992TIP3 OH293598 2.241 6.044 11.003 -0.5550 -0.0724 -0.1275 +12992TIP3 H193599 2.168 5.983 11.004 -1.2010 0.6518 1.6803 +12992TIP3 H293600 2.310 6.000 11.051 -0.4420 -0.0427 -0.2635 +12993TIP3 OH293601 1.308 11.462 11.721 -0.8406 0.4838 0.2128 +12993TIP3 H193602 1.308 11.542 11.669 0.3259 -0.7581 -1.8340 +12993TIP3 H293603 1.400 11.436 11.726 -1.3479 -2.0454 -1.4543 +12994TIP3 OH293604 3.650 10.284 14.674 0.1322 -0.1461 -0.3371 +12994TIP3 H193605 3.637 10.360 14.618 0.7308 -0.0328 -0.3267 +12994TIP3 H293606 3.587 10.296 14.746 1.0613 0.9600 0.3118 +12995TIP3 OH293607 8.725 11.319 14.131 0.7009 -0.4593 -0.4221 +12995TIP3 H193608 8.770 11.235 14.133 -0.3963 -1.0484 0.1178 +12995TIP3 H293609 8.717 11.344 14.223 -0.8385 -0.8032 -0.4332 +12996TIP3 OH293610 2.413 6.261 9.771 -0.2422 -0.1422 0.5349 +12996TIP3 H193611 2.418 6.355 9.786 2.9031 -0.0187 -0.4732 +12996TIP3 H293612 2.436 6.222 9.856 2.2040 0.1678 0.0812 +12997TIP3 OH293613 6.952 9.380 9.676 -0.0851 0.1628 0.1308 +12997TIP3 H193614 7.019 9.312 9.682 0.8514 1.1098 0.6118 +12997TIP3 H293615 6.869 9.331 9.671 0.6831 -1.0436 -1.5098 +12998TIP3 OH293616 6.610 8.680 10.069 0.3151 -0.5143 -0.2209 +12998TIP3 H193617 6.687 8.684 10.125 -0.3321 -0.2379 0.6734 +12998TIP3 H293618 6.585 8.772 10.056 0.2866 -0.5897 -0.7122 +12999TIP3 OH293619 2.815 8.899 8.857 0.0206 0.2134 0.0462 +12999TIP3 H193620 2.854 8.983 8.884 -0.2220 0.8686 -1.5559 +12999TIP3 H293621 2.730 8.922 8.822 -0.4579 -0.8438 0.4693 +13000TIP3 OH293622 3.381 0.613 8.267 -0.5966 0.0882 -0.3548 +13000TIP3 H193623 3.452 0.548 8.274 0.1961 0.7501 -1.7995 +13000TIP3 H293624 3.343 0.598 8.181 -0.2423 1.6733 -0.8152 +13001TIP3 OH293625 5.399 7.932 8.115 0.3623 0.2126 0.0008 +13001TIP3 H193626 5.391 7.842 8.085 -2.8335 0.7898 -1.3416 +13001TIP3 H293627 5.364 7.985 8.043 -1.7786 2.1562 2.2565 +13002TIP3 OH293628 2.908 7.050 13.296 -0.0123 -0.1188 -0.1658 +13002TIP3 H193629 2.866 6.969 13.266 -0.8105 0.6528 -1.2136 +13002TIP3 H293630 2.866 7.119 13.244 1.5779 0.8306 -0.2413 +13003TIP3 OH293631 9.867 9.300 8.530 0.2454 -0.1425 0.5642 +13003TIP3 H193632 9.946 9.328 8.575 2.2373 -3.7232 -0.3186 +13003TIP3 H293633 9.822 9.243 8.593 -0.6089 0.2835 0.3599 +13004TIP3 OH293634 8.898 11.030 13.015 -0.2396 -0.3305 0.4111 +13004TIP3 H193635 8.978 10.989 13.047 0.4237 0.1562 -0.5888 +13004TIP3 H293636 8.901 11.120 13.047 0.1624 0.0035 -0.5394 +13005TIP3 OH293637 7.205 9.464 9.159 0.2033 0.3413 -0.0616 +13005TIP3 H193638 7.281 9.408 9.142 1.0791 0.6184 2.4421 +13005TIP3 H293639 7.132 9.421 9.115 1.4046 -1.1080 -0.7301 +13006TIP3 OH293640 3.573 10.185 12.755 -0.4001 0.4129 -0.0094 +13006TIP3 H193641 3.614 10.210 12.673 1.9110 1.1880 1.2968 +13006TIP3 H293642 3.482 10.166 12.731 0.0581 1.0901 -2.6294 +13007TIP3 OH293643 3.041 1.161 11.418 0.0439 -0.1883 -0.0791 +13007TIP3 H193644 3.027 1.149 11.325 0.1002 1.6101 -0.3590 +13007TIP3 H293645 2.980 1.230 11.443 -1.8610 -2.3677 1.7950 +13008TIP3 OH293646 7.219 5.067 12.402 0.2022 -0.6026 0.8203 +13008TIP3 H193647 7.299 5.014 12.399 0.5034 -0.1422 0.6427 +13008TIP3 H293648 7.246 5.152 12.367 -0.1677 -0.1915 1.5189 +13009TIP3 OH293649 5.908 8.885 12.618 0.1120 0.2032 -0.1191 +13009TIP3 H193650 5.868 8.897 12.704 1.6770 1.2948 0.4951 +13009TIP3 H293651 5.834 8.879 12.558 -0.9957 0.2870 1.1819 +13010TIP3 OH293652 7.893 4.940 14.179 0.1601 0.5579 -0.1542 +13010TIP3 H193653 7.816 4.911 14.129 1.0874 -2.5605 0.0317 +13010TIP3 H293654 7.868 4.928 14.271 0.9652 -0.9263 -0.0999 +13011TIP3 OH293655 3.512 9.020 7.831 0.0659 0.2622 -1.0006 +13011TIP3 H193656 3.559 9.101 7.848 1.6373 -0.5159 -1.4827 +13011TIP3 H293657 3.475 8.996 7.916 0.5566 0.8747 -0.6086 +13012TIP3 OH293658 6.007 9.521 9.202 -0.3728 -0.4516 -0.5845 +13012TIP3 H193659 6.027 9.586 9.270 -0.5483 0.8871 -1.7596 +13012TIP3 H293660 6.092 9.492 9.170 -0.2846 -1.2307 0.2974 +13013TIP3 OH293661 9.467 7.230 13.280 0.2241 -0.1764 -0.0240 +13013TIP3 H193662 9.408 7.258 13.210 0.4188 -0.9998 -0.5216 +13013TIP3 H293663 9.477 7.136 13.268 1.4296 -0.0956 0.2159 +13014TIP3 OH293664 9.094 3.113 12.523 0.3750 -0.0562 0.0129 +13014TIP3 H193665 9.119 3.040 12.580 -0.7154 1.3252 2.4232 +13014TIP3 H293666 9.132 3.190 12.566 -1.8470 1.2299 -0.1868 +13015TIP3 OH293667 6.564 10.062 7.455 0.3437 -0.5080 0.7875 +13015TIP3 H193668 6.636 10.009 7.421 0.5837 0.7805 -0.8152 +13015TIP3 H293669 6.487 10.031 7.408 -0.3281 -2.2365 2.8639 +13016TIP3 OH293670 8.259 8.689 12.046 0.1104 -0.2785 0.0629 +13016TIP3 H193671 8.185 8.724 11.996 0.8445 0.1248 -0.7620 +13016TIP3 H293672 8.218 8.648 12.123 -1.0922 -1.3393 -1.0838 +13017TIP3 OH293673 5.896 4.571 8.911 0.3545 -0.1930 -0.1788 +13017TIP3 H193674 5.859 4.585 8.824 0.3620 0.8754 -0.0204 +13017TIP3 H293675 5.987 4.598 8.904 0.0283 1.1602 0.4739 +13018TIP3 OH293676 4.476 3.366 10.232 -0.1222 -0.0723 0.1589 +13018TIP3 H193677 4.433 3.412 10.160 0.1502 -0.1118 -0.0300 +13018TIP3 H293678 4.529 3.433 10.275 -0.5160 0.0187 0.5071 +13019TIP3 OH293679 2.703 9.482 11.342 0.3441 0.1477 -0.3035 +13019TIP3 H193680 2.674 9.423 11.412 -0.4793 -0.7520 -1.3810 +13019TIP3 H293681 2.671 9.442 11.261 2.4425 0.4607 -1.3438 +13020TIP3 OH293682 6.136 3.730 14.841 0.4539 -0.1723 0.5307 +13020TIP3 H193683 6.212 3.744 14.897 0.3378 0.0682 0.6291 +13020TIP3 H293684 6.112 3.817 14.810 -0.1465 -0.1660 0.9881 +13021TIP3 OH293685 8.533 9.546 10.839 -0.1776 0.1327 -0.0184 +13021TIP3 H193686 8.540 9.639 10.820 1.1035 0.1816 0.6433 +13021TIP3 H293687 8.560 9.503 10.758 1.9592 0.3527 0.5264 +13022TIP3 OH293688 10.758 4.192 7.735 -0.5728 -0.2727 0.0303 +13022TIP3 H193689 10.794 4.172 7.649 1.4599 -0.6411 0.9051 +13022TIP3 H293690 10.673 4.231 7.717 -0.9049 -1.8023 -2.0742 +13023TIP3 OH293691 3.754 7.156 12.924 0.1875 0.3298 0.4858 +13023TIP3 H193692 3.797 7.235 12.957 0.0619 0.1077 1.1961 +13023TIP3 H293693 3.802 7.134 12.844 0.2150 1.1302 0.2681 +13024TIP3 OH293694 2.691 2.052 11.837 0.2395 -0.0184 -0.1750 +13024TIP3 H193695 2.669 2.138 11.873 0.7512 0.1195 -0.1838 +13024TIP3 H293696 2.661 2.056 11.746 0.5886 0.2778 -0.2755 +13025TIP3 OH293697 2.820 8.471 14.528 0.4213 -0.4321 0.1598 +13025TIP3 H193698 2.781 8.519 14.601 0.8452 0.4081 -0.1446 +13025TIP3 H293699 2.900 8.433 14.564 0.9550 0.5016 -0.0065 +13026TIP3 OH293700 3.883 10.967 8.704 -0.4042 0.5888 0.3462 +13026TIP3 H193701 3.901 10.971 8.798 0.4862 2.2742 0.1356 +13026TIP3 H293702 3.897 11.056 8.673 -1.8931 0.3353 -1.1946 +13027TIP3 OH293703 10.790 6.758 13.215 -0.3383 -0.7792 0.8906 +13027TIP3 H193704 10.752 6.696 13.278 1.0027 -1.9712 0.5797 +13027TIP3 H293705 10.839 6.703 13.154 2.0633 0.6502 1.4150 +13028TIP3 OH293706 11.089 7.441 11.843 0.2897 0.6780 -0.2008 +13028TIP3 H193707 11.170 7.492 11.849 0.7439 0.0183 -0.6464 +13028TIP3 H293708 11.028 7.486 11.902 0.6721 1.7508 -0.6023 +13029TIP3 OH293709 0.022 5.754 14.217 0.3956 -0.1695 -0.3369 +13029TIP3 H193710 -0.030 5.692 14.267 -1.1367 1.7692 0.6531 +13029TIP3 H293711 0.107 5.755 14.261 0.7419 -2.1452 -0.9147 +13030TIP3 OH293712 1.718 1.302 9.170 0.1236 0.0008 -0.1492 +13030TIP3 H193713 1.655 1.290 9.241 0.6389 -0.4631 0.2338 +13030TIP3 H293714 1.692 1.385 9.130 -1.2533 -0.5851 -0.5392 +13031TIP3 OH293715 11.248 7.413 11.081 -0.7108 0.1757 0.2036 +13031TIP3 H193716 11.197 7.337 11.054 -2.0514 0.6201 1.3700 +13031TIP3 H293717 11.245 7.411 11.177 1.7718 0.0510 0.3482 +13032TIP3 OH293718 2.836 6.688 13.630 -0.5409 0.0846 -0.0012 +13032TIP3 H193719 2.816 6.770 13.584 0.2328 -0.2296 -0.9494 +13032TIP3 H293720 2.913 6.708 13.682 -1.6143 0.5359 1.4950 +13033TIP3 OH293721 7.128 11.124 10.700 0.6420 0.5799 -0.3830 +13033TIP3 H193722 7.122 11.034 10.670 -0.5040 0.7093 -0.5910 +13033TIP3 H293723 7.047 11.166 10.669 1.4993 1.8837 -0.9617 +13034TIP3 OH293724 11.258 0.040 9.554 -0.6307 -0.4444 0.0394 +13034TIP3 H193725 11.328 0.038 9.620 -1.2938 0.0511 0.7696 +13034TIP3 H293726 11.222 0.128 9.560 -1.0942 -0.5839 -0.5798 +13035TIP3 OH293727 3.289 1.662 10.834 -0.3222 0.6358 0.3055 +13035TIP3 H193728 3.210 1.648 10.782 -0.4182 -0.1631 0.6383 +13035TIP3 H293729 3.348 1.709 10.776 0.5494 -2.4048 -1.5006 +13036TIP3 OH293730 8.233 1.688 11.431 0.0535 0.4699 -0.1436 +13036TIP3 H193731 8.139 1.708 11.426 0.2741 1.3222 -1.2516 +13036TIP3 H293732 8.241 1.630 11.506 -1.4191 0.0987 -0.2381 +13037TIP3 OH293733 0.248 0.908 9.770 -0.2094 0.0265 0.2789 +13037TIP3 H193734 0.306 0.932 9.843 0.3175 1.0552 -0.4567 +13037TIP3 H293735 0.303 0.857 9.711 0.0170 1.1105 -0.4811 +13038TIP3 OH293736 8.640 11.615 8.681 -0.2168 0.0231 0.1071 +13038TIP3 H193737 8.587 11.573 8.748 -0.2035 0.6767 0.5399 +13038TIP3 H293738 8.689 11.543 8.640 -2.0403 -0.7218 -0.8968 +13039TIP3 OH293739 6.283 3.518 8.023 -0.1489 -0.1376 -0.0108 +13039TIP3 H193740 6.263 3.576 8.097 2.0332 0.4634 0.1829 +13039TIP3 H293741 6.353 3.461 8.055 1.9086 1.1139 -1.9749 +13040TIP3 OH293742 0.832 2.251 14.361 0.0246 -0.1235 -0.2528 +13040TIP3 H193743 0.922 2.281 14.375 0.3492 -0.7642 -0.9375 +13040TIP3 H293744 0.824 2.241 14.267 -0.8805 0.2546 -0.2246 +13041TIP3 OH293745 4.000 4.769 12.470 -0.0688 0.0205 0.2938 +13041TIP3 H193746 3.911 4.749 12.500 0.0729 1.0083 1.4311 +13041TIP3 H293747 3.996 4.860 12.442 0.6749 0.2134 0.7791 +13042TIP3 OH293748 2.501 3.551 9.108 0.3679 0.4244 0.2628 +13042TIP3 H193749 2.590 3.519 9.098 0.4074 0.7408 -0.3754 +13042TIP3 H293750 2.492 3.622 9.044 -0.3625 0.3389 0.2569 +13043TIP3 OH293751 3.976 3.709 22.310 -0.7660 -0.1651 0.6473 +13043TIP3 H193752 3.996 3.690 22.219 -1.0867 0.5658 0.4129 +13043TIP3 H293753 4.023 3.790 22.329 -1.0695 -0.0606 0.9901 +13044TIP3 OH293754 6.014 9.526 10.757 -0.0600 0.5134 -0.2130 +13044TIP3 H193755 6.098 9.502 10.795 -1.1756 -1.5898 1.1655 +13044TIP3 H293756 5.961 9.447 10.766 -1.7754 1.3184 -2.3007 +13045TIP3 OH293757 5.578 9.908 10.863 -0.0253 -0.2130 -0.2438 +13045TIP3 H193758 5.635 9.833 10.844 -0.7900 -0.8557 -0.0661 +13045TIP3 H293759 5.635 9.972 10.905 1.1381 0.1927 -2.3325 +13046TIP3 OH293760 4.041 11.500 9.610 0.4426 -0.3830 -0.2762 +13046TIP3 H193761 4.080 11.581 9.644 -1.0264 -0.0396 0.6605 +13046TIP3 H293762 4.099 11.431 9.643 0.3188 0.1155 1.0363 +13047TIP3 OH293763 9.200 2.648 12.805 -0.2982 -0.3168 0.3228 +13047TIP3 H193764 9.289 2.664 12.837 -0.9149 0.3991 1.7790 +13047TIP3 H293765 9.145 2.655 12.883 -1.8156 0.8554 -0.7925 +13048TIP3 OH293766 0.049 11.557 8.760 0.9398 -0.4147 -0.0560 +13048TIP3 H193767 0.086 11.520 8.840 -1.3151 -0.1908 1.1663 +13048TIP3 H293768 -0.045 11.542 8.768 0.4121 1.6182 -1.5955 +13049TIP3 OH293769 5.302 5.961 2.695 0.0426 0.7843 -0.1808 +13049TIP3 H193770 5.338 5.873 2.687 -0.7370 0.4776 -0.3819 +13049TIP3 H293771 5.252 5.974 2.614 0.5036 1.5810 -0.3539 +13050TIP3 OH293772 8.448 10.677 8.983 0.0887 0.4512 0.0260 +13050TIP3 H193773 8.516 10.645 8.924 0.2616 2.1186 -0.7161 +13050TIP3 H293774 8.368 10.675 8.930 0.1463 1.4575 -0.1081 +13051TIP3 OH293775 2.192 6.521 12.677 0.0127 -0.1211 0.4595 +13051TIP3 H193776 2.263 6.496 12.618 0.6338 1.4812 0.4978 +13051TIP3 H293777 2.177 6.614 12.660 -0.2976 0.2039 2.2716 +13052TIP3 OH293778 10.290 6.736 14.512 -0.1291 -0.5069 0.2709 +13052TIP3 H193779 10.331 6.660 14.554 -0.4281 -0.6596 0.2887 +13052TIP3 H293780 10.234 6.774 14.580 -0.5473 -0.7050 0.0410 +13053TIP3 OH293781 9.924 1.856 8.062 0.1135 0.4809 0.4282 +13053TIP3 H193782 9.984 1.919 8.104 -0.0031 0.9118 -0.0391 +13053TIP3 H293783 9.906 1.894 7.976 1.5905 -1.1307 -0.6759 +13054TIP3 OH293784 8.085 9.195 11.529 -0.0188 -0.0494 -0.0513 +13054TIP3 H193785 8.100 9.253 11.454 -0.4417 -0.6955 -0.6452 +13054TIP3 H293786 8.065 9.254 11.601 -1.9565 0.5040 -0.9871 +13055TIP3 OH293787 7.601 9.982 12.521 -0.1520 0.1569 -0.0162 +13055TIP3 H193788 7.541 9.933 12.464 -0.4323 -1.6023 1.6896 +13055TIP3 H293789 7.623 9.921 12.591 1.1497 1.8386 1.1252 +13056TIP3 OH293790 9.835 6.593 11.765 0.0877 -0.0820 -0.0132 +13056TIP3 H193791 9.872 6.624 11.682 0.6578 -2.0475 -0.5557 +13056TIP3 H293792 9.752 6.552 11.739 0.3422 -0.8476 0.3389 +13057TIP3 OH293793 9.537 11.513 10.003 0.4604 -0.0582 0.3068 +13057TIP3 H193794 9.503 11.456 10.072 1.5619 -0.9568 0.1495 +13057TIP3 H293795 9.472 11.582 9.994 -1.2362 -1.6019 0.1029 +13058TIP3 OH293796 3.520 1.737 9.003 0.1598 -0.0465 0.4588 +13058TIP3 H193797 3.538 1.814 8.949 1.2077 -0.2431 0.5091 +13058TIP3 H293798 3.605 1.713 9.040 -0.4425 -0.2322 1.7862 +13059TIP3 OH293799 9.580 4.714 1.804 0.1357 -0.1095 -0.6167 +13059TIP3 H193800 9.620 4.651 1.745 0.4684 -1.1715 0.7081 +13059TIP3 H293801 9.525 4.768 1.747 1.7926 0.0564 -2.1548 +13060TIP3 OH293802 0.233 8.081 8.328 0.2956 -0.3068 -0.3512 +13060TIP3 H193803 0.156 8.137 8.338 -0.1403 -1.1790 1.5642 +13060TIP3 H293804 0.212 8.025 8.253 -0.4675 0.1519 -0.4903 +13061TIP3 OH293805 4.003 3.279 11.850 -0.2892 -0.2597 -0.1306 +13061TIP3 H193806 4.040 3.205 11.803 -0.2128 0.9381 -2.0484 +13061TIP3 H293807 4.066 3.296 11.921 0.3750 -1.1823 -0.4782 +13062TIP3 OH293808 3.057 1.904 14.694 -0.9513 -0.2765 0.5948 +13062TIP3 H193809 3.127 1.845 14.719 -0.3080 -0.5756 -1.7716 +13062TIP3 H293810 2.983 1.877 14.749 -0.5543 -2.9801 -0.0730 +13063TIP3 OH293811 2.907 6.488 13.241 -0.0425 -0.7491 0.3672 +13063TIP3 H193812 2.877 6.419 13.181 -1.0191 -1.9406 2.1172 +13063TIP3 H293813 2.860 6.470 13.323 -0.8665 2.4037 0.7315 +13064TIP3 OH293814 5.686 6.075 14.129 -0.0966 0.0491 0.3046 +13064TIP3 H193815 5.593 6.079 14.108 0.0243 -0.9667 -0.5130 +13064TIP3 H293816 5.689 6.052 14.222 -0.7077 -1.7982 -0.0836 +13065TIP3 OH293817 8.431 8.395 14.279 -0.9697 -0.1037 0.2314 +13065TIP3 H193818 8.497 8.349 14.331 0.3741 2.4142 0.9658 +13065TIP3 H293819 8.453 8.375 14.188 1.0394 0.8293 0.4479 +13066TIP3 OH293820 11.134 3.309 10.933 0.3202 -0.0440 -0.4344 +13066TIP3 H193821 11.044 3.311 10.900 0.1644 -1.5768 -0.1749 +13066TIP3 H293822 11.124 3.297 11.028 0.7973 0.3317 -0.3348 +13067TIP3 OH293823 2.347 3.881 11.638 0.6731 -0.6944 0.3984 +13067TIP3 H193824 2.425 3.825 11.637 1.0842 -0.1312 -0.4740 +13067TIP3 H293825 2.379 3.966 11.609 -0.1145 -0.2290 0.8521 +13068TIP3 OH293826 2.365 9.971 13.434 0.7512 -0.1246 0.1209 +13068TIP3 H193827 2.317 9.889 13.425 0.9864 -0.5097 1.9771 +13068TIP3 H293828 2.444 9.948 13.483 1.9141 0.8482 -1.2092 +13069TIP3 OH293829 4.825 0.454 13.853 0.1970 0.1259 0.0106 +13069TIP3 H193830 4.769 0.476 13.928 0.4101 -1.5682 0.7191 +13069TIP3 H293831 4.788 0.372 13.819 1.8419 -0.6877 0.0931 +13070TIP3 OH293832 1.383 0.223 13.830 -0.2685 0.2589 0.2256 +13070TIP3 H193833 1.450 0.173 13.784 -0.3292 1.8180 -1.6690 +13070TIP3 H293834 1.362 0.169 13.907 1.6241 -1.2520 -0.2323 +13071TIP3 OH293835 6.877 8.007 13.733 0.2802 -0.3024 -0.5397 +13071TIP3 H193836 6.920 8.067 13.793 0.8946 0.3017 -1.5636 +13071TIP3 H293837 6.869 8.055 13.651 -2.0663 -0.4996 -0.5065 +13072TIP3 OH293838 1.568 10.529 10.309 0.0946 0.3697 -0.2788 +13072TIP3 H193839 1.485 10.510 10.351 -0.4864 0.1195 -1.4893 +13072TIP3 H293840 1.620 10.450 10.321 -0.3909 -0.0322 -0.7744 +13073TIP3 OH293841 10.785 7.848 8.276 0.2218 0.0997 0.1727 +13073TIP3 H193842 10.739 7.767 8.254 0.9778 -0.5081 0.7914 +13073TIP3 H293843 10.771 7.905 8.200 -1.8710 0.0868 0.4873 +13074TIP3 OH293844 11.305 9.612 13.773 -0.7802 0.2436 -0.0319 +13074TIP3 H193845 11.385 9.609 13.721 -0.2443 0.0500 0.7842 +13074TIP3 H293846 11.234 9.603 13.709 -0.1482 0.2793 -0.7472 +13075TIP3 OH293847 0.629 3.973 13.744 0.0235 0.5889 0.2565 +13075TIP3 H193848 0.711 3.967 13.794 0.5551 -1.3235 -0.7661 +13075TIP3 H293849 0.654 3.953 13.654 -1.3452 1.4805 -0.3618 +13076TIP3 OH293850 7.546 4.744 11.916 -0.3004 -0.2256 -0.3789 +13076TIP3 H193851 7.592 4.746 11.999 1.0177 0.6866 -1.1053 +13076TIP3 H293852 7.538 4.651 11.895 -0.0678 -0.4343 0.4431 +13077TIP3 OH293853 8.070 9.854 13.644 -0.0403 -0.3191 -0.4862 +13077TIP3 H193854 8.029 9.778 13.684 0.2660 0.1262 0.7126 +13077TIP3 H293855 8.032 9.858 13.556 -0.4687 -1.5218 -0.3797 +13078TIP3 OH293856 1.513 2.232 12.376 0.1671 -0.2474 0.4469 +13078TIP3 H193857 1.477 2.298 12.317 -0.7621 -0.7427 0.4385 +13078TIP3 H293858 1.607 2.232 12.358 0.2660 1.3753 0.7617 +13079TIP3 OH293859 8.021 3.314 13.536 -0.2871 0.2988 0.3690 +13079TIP3 H193860 8.073 3.250 13.486 0.9631 2.2560 -0.9800 +13079TIP3 H293861 8.086 3.362 13.587 -0.7047 2.6682 -1.1882 +13080TIP3 OH293862 5.274 9.302 12.149 -0.3126 -0.3341 0.3782 +13080TIP3 H193863 5.240 9.387 12.121 -0.7095 -0.2649 1.0722 +13080TIP3 H293864 5.346 9.285 12.087 -1.0637 -0.1095 -0.5888 +13081TIP3 OH293865 8.171 10.680 13.553 -0.3974 -0.3036 -0.5573 +13081TIP3 H193866 8.162 10.768 13.517 2.9397 0.3404 -0.1139 +13081TIP3 H293867 8.232 10.636 13.495 0.6259 -1.1351 1.0639 +13082TIP3 OH293868 3.665 2.381 9.768 -0.1818 0.1610 0.1203 +13082TIP3 H193869 3.732 2.313 9.760 0.0008 0.2291 0.9355 +13082TIP3 H293870 3.698 2.439 9.837 -1.0180 0.2742 0.4358 +13083TIP3 OH293871 11.366 2.651 8.628 -0.7065 0.2960 0.0673 +13083TIP3 H193872 11.310 2.670 8.703 -1.6717 0.3981 -0.6564 +13083TIP3 H293873 11.342 2.562 8.602 0.7672 -0.3528 0.8414 +13084TIP3 OH293874 5.704 0.497 14.913 -0.0495 0.4532 -0.4454 +13084TIP3 H193875 5.699 0.403 14.929 1.1956 0.6518 1.3684 +13084TIP3 H293876 5.617 0.530 14.937 -0.4773 -0.2092 -1.0497 +13085TIP3 OH293877 7.663 4.636 13.881 0.6300 -0.3019 0.0985 +13085TIP3 H193878 7.707 4.681 13.809 -0.5940 0.4657 -0.1942 +13085TIP3 H293879 7.725 4.642 13.954 2.5291 -2.3396 -1.1895 +13086TIP3 OH293880 8.044 3.155 11.912 0.2719 0.0128 -0.2916 +13086TIP3 H193881 8.014 3.244 11.893 1.2353 0.8393 1.7672 +13086TIP3 H293882 8.136 3.165 11.936 0.2654 -1.4688 0.4406 +13087TIP3 OH293883 8.391 5.809 15.246 0.2551 -0.2873 -0.1426 +13087TIP3 H193884 8.384 5.792 15.340 -1.2931 0.7632 -0.0326 +13087TIP3 H293885 8.468 5.865 15.237 0.6445 -0.7165 0.4294 +13088TIP3 OH293886 5.652 0.772 11.795 0.2588 0.2960 -0.0751 +13088TIP3 H193887 5.573 0.756 11.847 1.1773 -0.1109 1.2646 +13088TIP3 H293888 5.652 0.866 11.780 0.1640 0.4978 1.0554 +13089TIP3 OH293889 10.680 10.018 11.827 -0.3025 0.1260 0.0980 +13089TIP3 H193890 10.742 10.073 11.875 0.3884 -0.0326 -0.6041 +13089TIP3 H293891 10.660 10.067 11.748 1.4520 -1.2150 -1.2598 +13090TIP3 OH293892 7.408 9.878 12.354 -0.7037 -0.3027 -0.1237 +13090TIP3 H193893 7.451 9.796 12.378 2.2738 0.8927 -1.0290 +13090TIP3 H293894 7.336 9.851 12.296 2.3623 -2.2321 -3.4350 +13091TIP3 OH293895 8.913 8.844 10.416 0.4829 -0.1366 -0.5640 +13091TIP3 H193896 8.854 8.871 10.487 0.7335 -0.0765 -0.3753 +13091TIP3 H293897 8.892 8.903 10.344 -0.2956 -0.6867 -0.7981 +13092TIP3 OH293898 8.753 4.518 10.228 0.6015 0.2187 -0.1046 +13092TIP3 H193899 8.821 4.492 10.290 1.3503 -1.2804 -1.4737 +13092TIP3 H293900 8.800 4.568 10.160 0.4888 -1.2883 -1.3414 +13093TIP3 OH293901 6.956 9.053 11.217 -0.5646 0.2355 -0.4870 +13093TIP3 H193902 6.880 9.102 11.186 -1.8681 -1.3346 0.0820 +13093TIP3 H293903 7.015 9.051 11.142 -1.5127 0.6712 -1.2659 +13094TIP3 OH293904 6.429 5.224 10.711 -0.3127 0.6932 0.7092 +13094TIP3 H193905 6.431 5.292 10.779 3.2021 1.3328 0.1390 +13094TIP3 H293906 6.440 5.142 10.759 0.1810 0.9688 1.0867 +13095TIP3 OH293907 4.387 8.946 11.433 -0.6601 -0.0774 0.1413 +13095TIP3 H193908 4.296 8.916 11.435 -0.7827 0.2844 1.9970 +13095TIP3 H293909 4.387 9.027 11.484 0.6332 0.1666 -0.2034 +13096TIP3 OH293910 0.982 6.940 10.079 0.0421 0.5752 -0.1666 +13096TIP3 H193911 1.017 6.890 10.006 0.6551 -0.6833 0.9426 +13096TIP3 H293912 0.917 6.882 10.119 -0.6887 1.4639 -0.0371 +13097TIP3 OH293913 4.325 8.518 14.701 -0.4042 -0.6733 -0.3100 +13097TIP3 H193914 4.284 8.562 14.776 -1.3907 1.0660 -1.8021 +13097TIP3 H293915 4.280 8.434 14.695 -1.4530 -0.1536 0.0801 +13098TIP3 OH293916 2.610 9.213 10.184 -0.5576 0.3468 0.0412 +13098TIP3 H193917 2.628 9.147 10.250 3.1079 -0.1471 -1.2215 +13098TIP3 H293918 2.625 9.297 10.228 0.7884 0.0584 0.1558 +13099TIP3 OH293919 6.875 9.301 11.430 0.5682 0.9113 0.0268 +13099TIP3 H193920 6.936 9.236 11.395 -1.0539 -1.1833 0.8323 +13099TIP3 H293921 6.793 9.285 11.384 0.2832 2.9773 -0.3026 +13100TIP3 OH293922 5.577 5.234 9.852 0.0919 0.4182 0.3075 +13100TIP3 H193923 5.649 5.171 9.850 0.1924 0.5072 -1.9654 +13100TIP3 H293924 5.609 5.308 9.799 -1.5495 0.5533 -0.5444 +13101TIP3 OH293925 9.433 4.845 12.543 -0.0482 0.1237 -0.3803 +13101TIP3 H193926 9.398 4.796 12.469 0.9408 0.0410 -0.8192 +13101TIP3 H293927 9.486 4.782 12.591 -0.6375 0.1956 0.3680 +13102TIP3 OH293928 3.176 1.050 11.638 -0.2537 -0.4514 -0.4157 +13102TIP3 H193929 3.205 0.965 11.605 0.5589 -0.3984 0.1335 +13102TIP3 H293930 3.164 1.103 11.559 1.6011 -0.3502 -0.6873 +13103TIP3 OH293931 7.893 11.577 8.864 0.1935 0.0395 0.1594 +13103TIP3 H193932 7.950 11.559 8.789 2.2318 0.8277 1.4172 +13103TIP3 H293933 7.848 11.494 8.880 1.2765 -0.7443 -0.6823 +13104TIP3 OH293934 11.045 8.444 9.100 -0.0850 -0.0760 -0.1323 +13104TIP3 H193935 11.093 8.409 9.175 -0.3213 -2.1041 -0.8740 +13104TIP3 H293936 11.111 8.490 9.049 0.4671 -0.3091 0.3541 +13105TIP3 OH293937 5.483 4.299 11.453 0.7462 0.3374 0.0834 +13105TIP3 H193938 5.512 4.211 11.477 -0.2991 0.0504 0.3488 +13105TIP3 H293939 5.472 4.295 11.358 2.0034 0.5985 -0.0960 +13106TIP3 OH293940 11.083 2.421 9.598 0.1508 0.6475 -0.4899 +13106TIP3 H193941 11.085 2.326 9.606 0.9430 0.7502 0.9074 +13106TIP3 H293942 11.131 2.440 9.517 1.7953 -0.0742 0.2603 +13107TIP3 OH293943 7.788 2.569 8.617 0.3298 -0.0754 0.1567 +13107TIP3 H193944 7.765 2.526 8.699 -0.1311 -0.0108 0.0671 +13107TIP3 H293945 7.767 2.661 8.631 0.5536 -0.0100 0.0757 +13108TIP3 OH293946 10.583 11.210 10.976 0.3249 0.3739 -0.1410 +13108TIP3 H193947 10.630 11.131 10.948 0.1014 -0.1444 0.8900 +13108TIP3 H293948 10.509 11.177 11.028 -0.3012 1.2342 -0.4562 +13109TIP3 OH293949 2.654 3.901 13.471 0.3099 0.7846 0.4549 +13109TIP3 H193950 2.698 3.874 13.390 -0.6880 1.1604 -0.2305 +13109TIP3 H293951 2.718 3.883 13.540 0.3423 -1.7166 -0.1303 +13110TIP3 OH293952 10.241 6.304 12.368 -0.0165 0.2583 0.3150 +13110TIP3 H193953 10.213 6.231 12.424 0.7730 0.0286 0.4262 +13110TIP3 H293954 10.190 6.379 12.399 -0.1150 -0.0279 0.8561 +13111TIP3 OH293955 3.871 7.119 12.691 0.6699 0.3494 -0.4965 +13111TIP3 H193956 3.955 7.087 12.657 0.1567 -0.1426 -1.3286 +13111TIP3 H293957 3.844 7.186 12.629 0.8939 1.1924 0.2948 +13112TIP3 OH293958 2.170 3.639 10.741 -0.0124 -0.1772 -0.3099 +13112TIP3 H193959 2.143 3.610 10.654 -0.4481 1.3447 -0.7062 +13112TIP3 H293960 2.186 3.557 10.789 -2.3386 -1.1172 -0.9911 +13113TIP3 OH293961 9.472 0.652 8.111 -0.5751 -0.0759 -0.3216 +13113TIP3 H193962 9.465 0.741 8.145 2.6751 0.0457 0.3326 +13113TIP3 H293963 9.441 0.597 8.183 1.8845 0.4038 1.2281 +13114TIP3 OH293964 2.195 7.565 11.374 -0.0966 -0.1792 -0.1369 +13114TIP3 H193965 2.103 7.547 11.394 0.4655 -1.8726 1.1658 +13114TIP3 H293966 2.242 7.543 11.455 1.4456 0.8728 -0.6979 +13115TIP3 OH293967 2.294 7.247 11.443 -0.9749 0.2940 -0.1600 +13115TIP3 H193968 2.337 7.277 11.362 -2.1741 0.3739 -0.7867 +13115TIP3 H293969 2.352 7.276 11.513 -0.3415 0.9851 -0.9490 +13116TIP3 OH293970 9.125 4.434 12.801 0.0981 0.5250 0.3674 +13116TIP3 H193971 9.103 4.465 12.713 1.1373 -0.8235 -0.4083 +13116TIP3 H293972 9.046 4.389 12.831 0.8034 -2.0902 -1.3643 +13117TIP3 OH293973 3.616 6.696 12.975 -0.0525 -0.4401 0.2160 +13117TIP3 H193974 3.574 6.701 12.889 -0.3674 0.6616 0.4270 +13117TIP3 H293975 3.548 6.721 13.037 0.6172 0.3734 0.6402 +13118TIP3 OH293976 8.012 10.982 11.208 -0.2372 0.2295 -0.4395 +13118TIP3 H193977 7.942 11.010 11.149 0.0294 -0.8356 -1.3045 +13118TIP3 H293978 8.052 10.908 11.163 0.4475 -0.1511 0.7579 +13119TIP3 OH293979 2.407 3.379 9.335 -0.2209 0.1159 -0.1592 +13119TIP3 H193980 2.352 3.438 9.385 0.5972 0.1173 0.7860 +13119TIP3 H293981 2.374 3.384 9.246 -1.8726 -0.0668 0.4145 +13120TIP3 OH293982 3.551 7.239 9.599 -0.2647 -0.1750 0.2249 +13120TIP3 H193983 3.574 7.163 9.546 0.5443 1.0372 -1.2554 +13120TIP3 H293984 3.519 7.202 9.682 1.2149 -2.0849 0.0172 +13121TIP3 OH293985 0.856 6.865 13.841 0.0105 -0.3829 0.1855 +13121TIP3 H193986 0.823 6.778 13.820 0.4708 -0.4661 -0.2168 +13121TIP3 H293987 0.823 6.882 13.930 -2.0878 0.0412 -0.6280 +13122TIP3 OH293988 10.988 0.323 12.507 0.1290 -0.1383 -0.2444 +13122TIP3 H193989 11.003 0.407 12.464 0.3200 0.1870 0.4392 +13122TIP3 H293990 11.074 0.283 12.514 -0.0718 -0.7922 -1.3517 +13123TIP3 OH293991 0.994 4.485 8.294 -0.0971 0.2970 0.5737 +13123TIP3 H193992 0.929 4.555 8.290 1.3491 1.6946 0.6707 +13123TIP3 H293993 1.012 4.465 8.202 0.6031 1.1599 0.5081 +13124TIP3 OH293994 6.259 4.778 14.643 0.5008 -0.4572 0.0663 +13124TIP3 H193995 6.224 4.692 14.619 -0.8476 -0.2199 1.0625 +13124TIP3 H293996 6.341 4.759 14.689 0.1990 -1.2167 0.3018 +13125TIP3 OH293997 9.132 5.091 11.114 -0.2691 0.1266 0.3369 +13125TIP3 H193998 9.144 4.997 11.129 -0.7722 -0.0117 -0.0922 +13125TIP3 H293999 9.171 5.107 11.029 0.3781 0.4338 0.6863 +13126TIP3 OH294000 4.947 8.366 13.833 -0.8217 0.0330 0.2450 +13126TIP3 H194001 4.950 8.458 13.808 -0.3492 0.3042 1.2456 +13126TIP3 H294002 5.028 8.352 13.882 -0.7425 -1.0028 -0.1614 +13127TIP3 OH294003 8.011 8.534 12.662 0.4470 0.0528 -0.2991 +13127TIP3 H194004 7.922 8.510 12.639 0.6228 -0.4320 -0.4982 +13127TIP3 H294005 8.004 8.621 12.700 -0.0477 0.2201 -0.7699 +13128TIP3 OH294006 6.399 0.430 8.900 0.2626 0.1729 0.4607 +13128TIP3 H194007 6.468 0.485 8.863 0.6234 -0.1114 0.6988 +13128TIP3 H294008 6.423 0.341 8.873 -1.3248 0.2805 -1.5364 +13129TIP3 OH294009 11.437 2.327 9.119 0.6392 0.5650 0.2007 +13129TIP3 H194010 11.396 2.272 9.186 -0.8160 0.7223 -0.5323 +13129TIP3 H294011 11.428 2.417 9.153 0.0098 0.6339 -0.1367 +13130TIP3 OH294012 10.098 5.153 11.148 0.2338 0.5241 -0.4764 +13130TIP3 H194013 10.028 5.210 11.116 1.8118 2.4677 -0.6640 +13130TIP3 H294014 10.091 5.075 11.094 -1.6662 0.7133 -0.5980 +13131TIP3 OH294015 8.672 8.543 13.753 -0.2568 -0.2953 0.1160 +13131TIP3 H194016 8.602 8.581 13.807 -1.5850 -2.2805 -0.0769 +13131TIP3 H294017 8.639 8.550 13.663 0.3687 -0.1270 -0.1060 +13132TIP3 OH294018 8.565 8.398 14.027 0.4501 0.2818 0.1392 +13132TIP3 H194019 8.652 8.380 14.063 1.0358 0.9018 -0.9294 +13132TIP3 H294020 8.559 8.493 14.021 -0.5812 0.2851 0.8236 +13133TIP3 OH294021 7.174 10.259 9.692 -0.1166 -0.5748 -0.7531 +13133TIP3 H194022 7.142 10.174 9.664 0.6788 -0.9681 -0.4926 +13133TIP3 H294023 7.222 10.242 9.773 -2.4681 0.5531 1.0070 +13134TIP3 OH294024 0.839 7.626 9.263 0.2107 -0.5230 -0.0493 +13134TIP3 H194025 0.821 7.701 9.320 -0.8846 -0.6385 -0.2295 +13134TIP3 H294026 0.753 7.589 9.243 0.7956 -2.6022 1.0421 +13135TIP3 OH294027 9.663 5.495 12.548 -0.3771 0.1801 -0.2527 +13135TIP3 H194028 9.708 5.444 12.480 -0.0626 -0.0365 0.1149 +13135TIP3 H294029 9.733 5.548 12.588 -0.5802 0.3795 -0.1615 +13136TIP3 OH294030 3.630 9.675 10.436 -0.2956 0.4211 0.1597 +13136TIP3 H194031 3.561 9.695 10.498 -1.4119 -1.1237 -0.5177 +13136TIP3 H294032 3.707 9.656 10.491 -1.4189 -1.5290 1.1509 +13137TIP3 OH294033 8.044 6.961 10.433 -0.4672 -0.1220 0.4962 +13137TIP3 H194034 8.047 6.916 10.349 2.0437 -1.0550 1.0216 +13137TIP3 H294035 7.968 7.019 10.426 -0.7703 -0.7217 -2.1142 +13138TIP3 OH294036 1.149 5.085 7.251 0.0219 -0.0727 0.2718 +13138TIP3 H194037 1.118 5.123 7.169 -1.1997 -0.6161 0.4619 +13138TIP3 H294038 1.130 4.992 7.243 1.3737 -0.3833 0.5302 +13139TIP3 OH294039 11.454 3.471 7.882 -0.1531 0.2349 0.0773 +13139TIP3 H194040 11.412 3.464 7.797 0.8531 2.8661 -0.7254 +13139TIP3 H294041 11.512 3.394 7.886 -2.2925 -1.4808 -0.3036 +13140TIP3 OH294042 10.571 4.169 14.854 -0.0091 -0.4201 -0.0647 +13140TIP3 H194043 10.556 4.107 14.926 1.5876 -1.1110 -0.2909 +13140TIP3 H294044 10.658 4.204 14.871 -0.2887 0.6425 -0.7809 +13141TIP3 OH294045 1.928 5.058 11.622 -0.5085 0.1338 -0.7926 +13141TIP3 H194046 1.972 4.996 11.679 -1.1403 -0.8937 -1.3968 +13141TIP3 H294047 1.987 5.070 11.548 -0.7358 -0.3915 -1.0670 +13142TIP3 OH294048 2.428 5.866 11.094 0.4719 -0.3565 -0.0257 +13142TIP3 H194049 2.346 5.817 11.098 0.1142 0.2947 1.0022 +13142TIP3 H294050 2.493 5.802 11.067 -0.4092 -0.8204 -1.1257 +13143TIP3 OH294051 6.159 1.034 14.360 0.0190 0.0675 0.2079 +13143TIP3 H194052 6.162 1.118 14.315 -1.6213 -1.0146 -2.1124 +13143TIP3 H294053 6.110 1.051 14.441 -0.8169 1.2388 -0.5207 +13144TIP3 OH294054 1.320 8.607 10.036 0.2229 0.0114 -0.1718 +13144TIP3 H194055 1.355 8.637 10.120 0.7212 0.8145 -0.6541 +13144TIP3 H294056 1.381 8.539 10.007 -0.2256 -0.6233 0.3373 +13145TIP3 OH294057 3.419 7.444 9.459 0.3399 0.2767 1.0270 +13145TIP3 H194058 3.455 7.394 9.532 1.4401 2.4162 2.0393 +13145TIP3 H294059 3.332 7.471 9.487 0.1596 -0.1722 0.9057 +13146TIP3 OH294060 7.761 5.636 12.384 0.1659 -0.3095 -0.0020 +13146TIP3 H194061 7.682 5.676 12.348 1.2044 1.5936 -0.2882 +13146TIP3 H294062 7.774 5.681 12.468 1.1911 -0.2516 -0.1802 +13147TIP3 OH294063 3.411 9.637 14.593 0.9500 0.1261 0.0512 +13147TIP3 H194064 3.496 9.597 14.612 -0.0267 -1.6353 0.8615 +13147TIP3 H294065 3.348 9.585 14.641 -0.7104 0.8929 -1.1994 +13148TIP3 OH294066 4.772 11.421 14.558 -0.5485 0.4451 0.2618 +13148TIP3 H194067 4.826 11.498 14.575 0.5121 0.7837 -3.6650 +13148TIP3 H294068 4.683 11.448 14.584 0.5001 0.9055 4.0323 +13149TIP3 OH294069 0.407 7.415 10.085 0.1251 -0.5958 -0.0245 +13149TIP3 H194070 0.368 7.467 10.155 2.1768 -0.0146 0.7425 +13149TIP3 H294071 0.347 7.426 10.011 -0.6262 1.0715 0.7748 +13150TIP3 OH294072 5.149 8.874 9.595 -0.1176 0.0421 0.4135 +13150TIP3 H194073 5.215 8.805 9.591 -0.7845 -0.6372 0.7357 +13150TIP3 H294074 5.199 8.955 9.588 0.6066 -0.4827 -0.8486 +13151TIP3 OH294075 9.637 8.544 14.230 0.2748 -0.4787 -0.2873 +13151TIP3 H194076 9.586 8.464 14.243 0.5628 -0.5542 0.3943 +13151TIP3 H294077 9.573 8.608 14.201 -0.2522 -0.5283 0.7266 +13152TIP3 OH294078 5.222 2.282 9.221 0.5180 -0.0925 -0.2677 +13152TIP3 H194079 5.312 2.307 9.238 0.2134 2.9654 -2.3456 +13152TIP3 H294080 5.216 2.278 9.125 -1.8464 1.2697 -0.2517 +13153TIP3 OH294081 5.500 11.072 10.164 -0.2866 -0.2068 0.1374 +13153TIP3 H194082 5.494 11.107 10.253 -2.1570 -1.3533 0.5201 +13153TIP3 H294083 5.488 10.977 10.174 -1.4403 -0.2641 -1.3961 +13154TIP3 OH294084 11.299 1.431 14.063 0.1362 0.0780 -0.4883 +13154TIP3 H194085 11.271 1.505 14.009 0.3402 0.4309 -0.1140 +13154TIP3 H294086 11.364 1.468 14.123 -0.7070 -0.1111 0.5776 +13155TIP3 OH294087 5.588 10.509 8.347 -0.4064 -0.9205 -0.1064 +13155TIP3 H194088 5.676 10.510 8.384 -0.5915 0.6728 0.3743 +13155TIP3 H294089 5.532 10.482 8.419 -0.3958 -1.1773 -0.1947 +13156TIP3 OH294090 9.723 0.052 14.236 0.5474 -0.5317 0.1170 +13156TIP3 H194091 9.757 0.098 14.159 -1.6671 -0.1074 -0.6759 +13156TIP3 H294092 9.644 0.008 14.204 0.4760 -1.6919 1.7874 +13157TIP3 OH294093 6.473 9.584 12.996 -0.6536 -0.0325 -0.0296 +13157TIP3 H194094 6.474 9.640 12.918 -1.9222 -0.2047 -0.2039 +13157TIP3 H294095 6.503 9.499 12.964 -0.7344 0.0132 -0.2328 +13158TIP3 OH294096 2.922 8.199 13.619 0.2521 0.1854 0.2468 +13158TIP3 H194097 2.842 8.152 13.593 -0.2668 0.5025 1.2110 +13158TIP3 H294098 2.891 8.269 13.676 0.9850 1.8348 -1.2724 +13159TIP3 OH294099 6.986 2.028 7.446 -0.0083 0.0000 -0.2254 +13159TIP3 H194100 6.976 2.058 7.356 -0.1362 0.2314 -0.1349 +13159TIP3 H294101 7.050 2.087 7.485 0.4711 -0.4505 -0.3250 +13160TIP3 OH294102 10.588 5.543 9.725 0.0774 0.1383 0.2932 +13160TIP3 H194103 10.584 5.631 9.763 -0.9231 -0.3530 1.4080 +13160TIP3 H294104 10.648 5.495 9.781 1.2628 0.2988 -0.7926 +13161TIP3 OH294105 3.204 3.375 10.472 0.0297 0.3671 0.7028 +13161TIP3 H194106 3.109 3.361 10.470 -0.1403 1.4816 0.5238 +13161TIP3 H294107 3.239 3.293 10.507 -0.7541 -1.2288 -1.9845 +13162TIP3 OH294108 4.655 8.566 8.029 0.1047 -0.2370 0.4530 +13162TIP3 H194109 4.701 8.499 7.978 0.1017 -0.2928 0.5226 +13162TIP3 H294110 4.713 8.642 8.028 -0.2614 0.0354 -0.3159 +13163TIP3 OH294111 3.808 7.000 14.838 -0.4602 0.3993 -0.1628 +13163TIP3 H194112 3.751 6.949 14.895 -0.6888 2.9962 2.1916 +13163TIP3 H294113 3.837 6.938 14.771 -1.1388 -2.6006 2.0783 +13164TIP3 OH294114 10.446 3.196 13.011 0.7587 0.8289 0.7538 +13164TIP3 H194115 10.526 3.171 12.964 0.7359 1.2945 0.4657 +13164TIP3 H294116 10.378 3.141 12.973 0.6005 1.7136 -0.2807 +13165TIP3 OH294117 3.882 10.279 10.052 0.3943 -0.0940 -0.2424 +13165TIP3 H194118 3.966 10.297 10.011 0.0111 -0.0152 -1.0319 +13165TIP3 H294119 3.834 10.362 10.045 0.1947 -0.1825 0.0510 +13166TIP3 OH294120 3.478 9.028 11.100 0.0063 -0.1409 -0.3840 +13166TIP3 H194121 3.568 9.023 11.132 -0.1577 3.0658 0.9633 +13166TIP3 H294122 3.424 9.014 11.178 -0.6620 -0.8088 -0.9507 +13167TIP3 OH294123 10.477 6.919 14.454 0.1303 0.2315 0.1211 +13167TIP3 H194124 10.402 6.861 14.438 0.4487 -0.6745 1.7127 +13167TIP3 H294125 10.473 6.937 14.548 1.1085 1.3331 -0.0306 +13168TIP3 OH294126 9.512 7.706 9.908 0.4161 -0.1051 0.4066 +13168TIP3 H194127 9.462 7.778 9.870 -0.3717 0.0619 1.7150 +13168TIP3 H294128 9.553 7.663 9.832 -0.0899 0.9572 -0.5027 +13169TIP3 OH294129 6.192 4.253 13.317 -0.3827 -0.3993 0.5474 +13169TIP3 H194130 6.176 4.204 13.398 1.0413 -0.5826 0.7316 +13169TIP3 H294131 6.255 4.200 13.269 -0.0436 0.4717 0.0149 +13170TIP3 OH294132 1.303 4.643 13.964 0.1413 -0.1324 -0.1126 +13170TIP3 H194133 1.303 4.736 13.942 1.4503 -0.3592 -1.2073 +13170TIP3 H294134 1.223 4.609 13.924 -0.4037 0.5300 0.3990 +13171TIP3 OH294135 3.767 4.404 9.852 0.2826 -0.8479 -0.1889 +13171TIP3 H194136 3.783 4.493 9.883 0.5907 -0.1582 -2.1860 +13171TIP3 H294137 3.853 4.361 9.858 0.1841 -0.9587 0.5538 +13172TIP3 OH294138 4.861 4.621 14.344 -0.4007 -0.2629 -0.1736 +13172TIP3 H194139 4.801 4.632 14.418 0.2137 -1.9932 0.6291 +13172TIP3 H294140 4.841 4.535 14.309 0.1756 0.0209 -1.2342 +13173TIP3 OH294141 3.842 9.490 10.807 0.2627 -0.5320 -0.2057 +13173TIP3 H194142 3.783 9.564 10.820 1.0142 -0.1072 0.9472 +13173TIP3 H294143 3.784 9.416 10.787 -0.5127 0.2870 -1.0757 +13174TIP3 OH294144 2.022 7.206 14.923 0.0003 -0.2478 0.0822 +13174TIP3 H194145 1.994 7.180 15.010 0.7247 -2.1995 -0.2201 +13174TIP3 H294146 2.090 7.143 14.899 1.9204 1.9541 -0.7564 +13175TIP3 OH294147 7.798 11.606 14.387 0.0405 -0.5838 -0.7297 +13175TIP3 H194148 7.781 11.559 14.305 0.9405 -0.9659 -0.7041 +13175TIP3 H294149 7.809 11.537 14.452 -0.5178 -0.2832 -0.3067 +13176TIP3 OH294150 10.768 3.597 10.192 -0.7326 -0.0828 0.0178 +13176TIP3 H194151 10.742 3.619 10.103 -0.5743 -2.1059 -0.5876 +13176TIP3 H294152 10.864 3.606 10.192 -0.6535 -0.8104 -0.2732 +13177TIP3 OH294153 9.281 7.334 11.313 0.0769 0.4531 -0.2820 +13177TIP3 H194154 9.270 7.259 11.255 0.0407 1.1151 -1.1458 +13177TIP3 H294155 9.351 7.308 11.373 2.0145 0.7222 -2.2803 +13178TIP3 OH294156 6.403 2.900 10.465 0.7287 0.0748 -0.0500 +13178TIP3 H194157 6.324 2.860 10.427 -0.0014 0.7288 0.7223 +13178TIP3 H294158 6.418 2.978 10.411 0.0945 0.6290 0.5466 +13179TIP3 OH294159 1.715 1.193 11.601 -0.0137 0.0539 0.3793 +13179TIP3 H194160 1.679 1.280 11.617 -0.4884 -0.3047 1.3227 +13179TIP3 H294161 1.766 1.173 11.680 1.3977 0.1063 -0.4727 +13180TIP3 OH294162 9.837 9.203 13.983 -0.1984 0.0537 -0.3491 +13180TIP3 H194163 9.879 9.281 14.020 -0.6986 -0.0810 0.5389 +13180TIP3 H294164 9.909 9.145 13.961 0.1107 -0.3771 1.6123 +13181TIP3 OH294165 0.033 10.373 11.527 0.0369 -0.0382 0.6471 +13181TIP3 H194166 0.069 10.417 11.604 -0.1591 0.7875 0.2737 +13181TIP3 H294167 0.094 10.394 11.456 -0.5510 0.4120 0.2672 +13182TIP3 OH294168 3.763 6.549 8.743 0.3102 0.0781 -0.3248 +13182TIP3 H194169 3.790 6.518 8.829 0.2374 -0.3179 -0.4404 +13182TIP3 H294170 3.742 6.641 8.756 0.9209 0.1838 -0.0607 +13183TIP3 OH294171 1.171 6.754 9.498 0.4132 0.0641 -0.0883 +13183TIP3 H194172 1.150 6.663 9.477 -1.1335 0.3335 0.2184 +13183TIP3 H294173 1.146 6.804 9.420 2.1662 0.1441 -0.6391 +13184TIP3 OH294174 5.597 0.138 13.170 0.3463 -0.4638 -0.6657 +13184TIP3 H194175 5.529 0.205 13.173 0.7524 -0.0928 0.6709 +13184TIP3 H294176 5.567 0.070 13.230 1.7334 0.2939 0.9561 +13185TIP3 OH294177 11.607 1.143 10.693 -0.2543 -0.2984 0.1049 +13185TIP3 H194178 11.527 1.167 10.647 -0.4960 -0.4844 0.4213 +13185TIP3 H294179 11.593 1.172 10.783 -0.3356 -1.1201 0.3694 +13186TIP3 OH294180 4.161 7.169 12.770 0.2034 -0.3868 0.2875 +13186TIP3 H194181 4.216 7.248 12.770 0.4504 -0.5264 -1.4458 +13186TIP3 H294182 4.072 7.202 12.787 0.5386 0.0371 1.3358 +13187TIP3 OH294183 1.367 2.212 11.213 -0.2157 0.7291 0.2335 +13187TIP3 H194184 1.282 2.256 11.224 -0.1051 2.3469 -3.7539 +13187TIP3 H294185 1.431 2.283 11.211 0.9966 -0.3048 1.0219 +13188TIP3 OH294186 5.931 5.121 15.475 -0.0864 -0.2278 -0.6281 +13188TIP3 H194187 5.952 5.028 15.465 0.2785 -0.1138 -0.9171 +13188TIP3 H294188 5.980 5.148 15.553 0.4743 -0.0752 -1.0311 +13189TIP3 OH294189 4.202 6.068 11.883 -0.7450 0.0969 -0.2694 +13189TIP3 H194190 4.112 6.063 11.916 -0.4729 1.1700 0.6400 +13189TIP3 H294191 4.192 6.063 11.787 -1.8514 1.1693 -0.2280 +13190TIP3 OH294192 3.623 5.363 11.236 -0.5822 -0.2882 -0.0485 +13190TIP3 H194193 3.588 5.361 11.325 -0.4324 1.7009 0.1107 +13190TIP3 H294194 3.564 5.421 11.188 0.5123 0.3448 -0.6820 +13191TIP3 OH294195 5.923 9.279 10.832 0.8181 -0.2776 -0.3227 +13191TIP3 H194196 5.951 9.205 10.778 3.4728 -0.7067 1.4474 +13191TIP3 H294197 5.924 9.244 10.921 -0.1751 1.2832 0.3196 +13192TIP3 OH294198 2.050 10.057 12.027 0.6233 0.6604 -0.1056 +13192TIP3 H194199 1.992 10.032 12.099 1.2930 -2.5636 -0.5351 +13192TIP3 H294200 1.996 10.110 11.970 -0.2904 2.2515 2.0815 +13193TIP3 OH294201 10.358 3.120 7.652 0.4855 0.1609 -0.1503 +13193TIP3 H194202 10.450 3.098 7.665 0.3193 -0.3329 0.2222 +13193TIP3 H294203 10.330 3.156 7.736 0.4921 0.8763 -0.4487 +13194TIP3 OH294204 4.069 4.319 12.200 0.0165 -0.0597 0.6484 +13194TIP3 H194205 4.032 4.407 12.193 0.1854 -0.0839 -0.9115 +13194TIP3 H294206 4.155 4.333 12.239 1.1888 0.8637 -1.9900 +13195TIP3 OH294207 7.508 4.303 9.938 0.2872 -0.1264 -0.4395 +13195TIP3 H194208 7.428 4.252 9.924 -0.6688 0.1983 3.0081 +13195TIP3 H294209 7.480 4.394 9.938 0.5790 -0.0124 0.9270 +13196TIP3 OH294210 6.974 9.569 10.410 0.0374 -0.7080 0.0868 +13196TIP3 H194211 7.008 9.581 10.322 0.4302 -0.8562 0.2170 +13196TIP3 H294212 7.031 9.622 10.466 -0.6307 -0.0529 0.1728 +13197TIP3 OH294213 0.933 5.475 8.063 0.5605 0.1294 -0.3891 +13197TIP3 H194214 0.842 5.446 8.070 0.6092 -0.1439 -0.8583 +13197TIP3 H294215 0.950 5.520 8.146 -0.1814 0.6938 -0.5312 +13198TIP3 OH294216 1.954 9.020 10.749 -0.5068 0.3206 -0.1493 +13198TIP3 H194217 1.970 9.091 10.811 0.1146 2.3316 -2.4217 +13198TIP3 H294218 1.861 9.030 10.726 -1.1147 -1.3128 1.4118 +13199TIP3 OH294219 4.774 4.122 11.687 0.1721 0.4075 0.1732 +13199TIP3 H194220 4.831 4.117 11.610 -0.4466 0.0213 -0.2688 +13199TIP3 H294221 4.720 4.044 11.682 0.5183 0.0806 1.3288 +13200TIP3 OH294222 2.439 0.827 10.585 -0.0298 0.5080 0.1278 +13200TIP3 H194223 2.439 0.753 10.646 0.3563 -1.4285 -2.0831 +13200TIP3 H294224 2.349 0.834 10.555 -0.3566 1.8726 1.3119 +13201TIP3 OH294225 6.620 4.282 10.440 -0.7841 -0.3651 -0.6026 +13201TIP3 H194226 6.699 4.229 10.426 -0.2832 0.4171 -0.7685 +13201TIP3 H294227 6.645 4.347 10.506 -0.8837 0.7049 -1.5884 +13202TIP3 OH294228 3.952 11.282 10.065 -0.7859 -0.1619 0.3446 +13202TIP3 H194229 3.929 11.298 10.156 -2.6606 -1.2636 0.1231 +13202TIP3 H294230 3.976 11.368 10.031 -0.5222 0.3389 1.7382 +13203TIP3 OH294231 0.284 10.509 11.450 -0.1442 -0.4385 -0.0116 +13203TIP3 H194232 0.234 10.576 11.402 -1.2126 -1.1255 0.1203 +13203TIP3 H294233 0.293 10.545 11.539 0.0336 -0.0944 -0.1650 +13204TIP3 OH294234 4.693 1.543 8.728 0.0427 -0.4124 0.1166 +13204TIP3 H194235 4.731 1.553 8.641 -0.1411 0.7252 0.1561 +13204TIP3 H294236 4.758 1.581 8.787 -0.2601 -0.3033 0.3803 +13205TIP3 OH294237 10.621 4.574 10.789 -0.2405 -0.1234 -0.1851 +13205TIP3 H194238 10.681 4.615 10.851 -0.4741 -2.0390 1.3809 +13205TIP3 H294239 10.599 4.490 10.828 -0.8321 -1.1906 -2.6183 +13206TIP3 OH294240 2.399 7.771 9.353 -0.6697 0.3382 -0.7076 +13206TIP3 H194241 2.386 7.827 9.276 -0.7376 -0.6318 -1.4155 +13206TIP3 H294242 2.384 7.682 9.321 -0.6670 -0.0850 0.4256 +13207TIP3 OH294243 2.231 1.343 13.829 -0.3567 0.1789 0.3177 +13207TIP3 H194244 2.277 1.276 13.879 0.5796 -0.5987 -1.5013 +13207TIP3 H294245 2.295 1.373 13.763 -2.6210 -1.7026 -3.0290 +13208TIP3 OH294246 4.407 3.744 10.289 0.3447 0.2263 0.5124 +13208TIP3 H194247 4.428 3.794 10.210 0.3133 1.9219 1.5415 +13208TIP3 H294248 4.473 3.771 10.353 -1.2431 0.9589 1.8998 +13209TIP3 OH294249 7.241 4.772 11.194 0.0896 0.5276 -0.2445 +13209TIP3 H194250 7.284 4.687 11.202 -2.0753 -0.4634 2.2436 +13209TIP3 H294251 7.305 4.834 11.228 0.8935 -0.4073 0.0186 +13210TIP3 OH294252 9.643 2.451 12.331 -0.1084 0.1086 0.4540 +13210TIP3 H194253 9.652 2.544 12.307 0.0285 0.5609 2.1231 +13210TIP3 H294254 9.549 2.439 12.345 -0.1848 -0.1456 -0.2407 +13211TIP3 OH294255 8.166 9.135 13.267 -0.2405 0.0993 -0.5540 +13211TIP3 H194256 8.126 9.050 13.283 -1.4612 0.5546 -1.0118 +13211TIP3 H294257 8.180 9.138 13.173 1.2608 -0.1940 -0.3587 +13212TIP3 OH294258 8.349 8.549 10.924 -0.4635 0.1506 0.3247 +13212TIP3 H194259 8.277 8.508 10.971 -1.6504 2.0335 0.2261 +13212TIP3 H294260 8.410 8.577 10.992 -1.5833 1.7589 0.7152 +13213TIP3 OH294261 5.662 6.039 14.421 0.0915 -0.0516 -0.0110 +13213TIP3 H194262 5.721 6.026 14.496 -1.6883 -1.1451 1.2711 +13213TIP3 H294263 5.590 6.091 14.455 0.4253 1.5944 -1.6584 +13214TIP3 OH294264 5.200 3.835 9.986 -0.3360 0.6549 0.2281 +13214TIP3 H194265 5.173 3.887 10.061 0.3003 -0.5967 1.3633 +13214TIP3 H294266 5.123 3.833 9.929 -0.4638 2.5559 0.2824 +13215TIP3 OH294267 10.400 9.858 9.039 -0.6804 -1.1130 0.1242 +13215TIP3 H194268 10.403 9.888 8.948 -0.1488 -0.1070 0.4563 +13215TIP3 H294269 10.490 9.866 9.070 -0.6706 -2.3689 0.4656 +13216TIP3 OH294270 1.310 8.805 9.820 -0.1129 0.2305 0.6674 +13216TIP3 H194271 1.397 8.846 9.822 0.0774 -0.1366 0.1503 +13216TIP3 H294272 1.305 8.755 9.902 -0.9119 2.3892 2.0167 +13217TIP3 OH294273 0.240 10.712 8.020 -0.9960 -0.8620 0.4702 +13217TIP3 H194274 0.170 10.686 7.960 -0.5334 1.1700 -1.0820 +13217TIP3 H294275 0.214 10.799 8.050 -0.0329 -0.8559 1.3466 +13218TIP3 OH294276 0.937 0.529 12.181 -0.2159 -0.3014 -0.1465 +13218TIP3 H194277 1.031 0.513 12.183 -0.3966 -1.3732 0.6007 +13218TIP3 H294278 0.900 0.451 12.140 -1.0505 -1.5675 2.7380 +13219TIP3 OH294279 10.124 11.010 13.905 0.1382 -0.6787 0.1686 +13219TIP3 H194280 10.122 10.970 13.992 -0.8583 -2.0870 -0.4604 +13219TIP3 H294281 10.123 10.935 13.845 1.2307 0.2495 -1.0670 +13220TIP3 OH294282 5.494 4.220 11.196 -0.0704 0.5611 -0.0419 +13220TIP3 H194283 5.418 4.163 11.196 0.1338 0.2815 -0.4634 +13220TIP3 H294284 5.546 4.192 11.120 -1.0634 2.7503 -1.6522 +13221TIP3 OH294285 3.220 6.633 8.521 -0.7273 0.2225 -0.1368 +13221TIP3 H194286 3.286 6.697 8.549 -1.8394 0.5207 2.0676 +13221TIP3 H294287 3.203 6.580 8.599 -0.5687 -2.1667 -1.6337 +13222TIP3 OH294288 6.230 9.846 14.229 -0.4382 0.3433 -0.0275 +13222TIP3 H194289 6.263 9.758 14.241 -0.1042 0.4679 -0.0337 +13222TIP3 H294290 6.136 9.839 14.245 -0.1444 0.3467 1.8756 +13223TIP3 OH294291 8.802 0.395 11.781 0.2256 0.2897 -0.1967 +13223TIP3 H194292 8.742 0.456 11.739 1.0878 0.8163 -0.6913 +13223TIP3 H294293 8.828 0.335 11.711 1.6385 1.1445 -0.4397 +13224TIP3 OH294294 0.803 5.602 12.842 -0.7936 0.4195 -0.1453 +13224TIP3 H194295 0.747 5.635 12.772 0.6023 -0.1878 -1.6130 +13224TIP3 H294296 0.838 5.520 12.808 0.9660 0.7705 0.7038 +13225TIP3 OH294297 5.921 3.852 9.681 0.7745 -0.3981 -0.1844 +13225TIP3 H194298 5.892 3.768 9.648 1.0938 -0.8842 0.7295 +13225TIP3 H294299 6.003 3.869 9.635 0.1483 -0.0412 -1.1925 +13226TIP3 OH294300 9.087 5.944 14.307 0.0122 0.5037 0.1060 +13226TIP3 H194301 9.136 6.006 14.361 1.0922 0.5519 -0.8813 +13226TIP3 H294302 9.061 5.874 14.367 0.6900 0.8274 0.7961 +13227TIP3 OH294303 11.218 4.662 9.510 0.0166 -0.5691 0.6398 +13227TIP3 H194304 11.294 4.719 9.496 -1.8303 1.6945 -0.8539 +13227TIP3 H294305 11.208 4.659 9.605 1.3679 -0.1196 0.8267 +13228TIP3 OH294306 9.857 3.478 12.559 0.3848 0.1638 -0.2725 +13228TIP3 H194307 9.835 3.570 12.573 0.5069 0.5317 -2.2178 +13228TIP3 H294308 9.789 3.429 12.606 0.3684 1.2286 0.8480 +13229TIP3 OH294309 2.044 2.374 13.862 -0.4317 0.1153 -0.1510 +13229TIP3 H194310 2.018 2.462 13.887 0.0493 0.3349 -0.4207 +13229TIP3 H294311 2.021 2.320 13.939 -0.7540 0.4639 -0.0011 +13230TIP3 OH294312 7.608 11.067 10.433 0.1212 -0.3383 0.0137 +13230TIP3 H194313 7.544 11.073 10.504 -0.1123 -0.0499 -0.2188 +13230TIP3 H294314 7.680 11.124 10.459 0.2493 -0.5992 0.2369 +13231TIP3 OH294315 1.743 8.241 12.928 0.3385 -0.2541 -0.7865 +13231TIP3 H194316 1.831 8.224 12.962 -0.2189 -2.9239 -0.4866 +13231TIP3 H294317 1.751 8.229 12.833 0.4614 0.4207 -0.8690 +13232TIP3 OH294318 11.565 0.222 13.639 -0.5963 -0.0198 0.1410 +13232TIP3 H194319 11.570 0.318 13.631 0.6605 0.0394 1.2251 +13232TIP3 H294320 11.525 0.208 13.725 -0.2394 -0.4518 0.2393 +13233TIP3 OH294321 5.870 4.735 12.691 0.1365 -0.2752 0.1836 +13233TIP3 H194322 5.946 4.793 12.695 -0.5444 0.6040 0.9019 +13233TIP3 H294323 5.892 4.662 12.749 -0.3608 1.0032 2.0856 +13234TIP3 OH294324 11.220 2.310 11.458 0.3108 0.0965 -0.3403 +13234TIP3 H194325 11.211 2.381 11.522 -0.4778 0.1237 -0.4639 +13234TIP3 H294326 11.214 2.354 11.373 4.7163 0.5540 -0.6212 +13235TIP3 OH294327 11.313 0.438 13.544 -0.0279 0.7415 -0.1889 +13235TIP3 H194328 11.242 0.498 13.565 -1.5896 -1.1160 0.0780 +13235TIP3 H294329 11.325 0.385 13.623 1.5356 0.8701 -0.2932 +13236TIP3 OH294330 2.041 4.744 11.037 0.1124 -0.1752 -0.5024 +13236TIP3 H194331 2.050 4.681 11.110 1.7534 0.6483 0.0744 +13236TIP3 H294332 1.968 4.710 10.985 0.1070 -1.8405 0.4914 +13237TIP3 OH294333 1.515 10.544 13.445 0.1651 0.2475 -0.2198 +13237TIP3 H194334 1.572 10.620 13.451 0.4394 0.0625 -0.4067 +13237TIP3 H294335 1.431 10.573 13.480 0.5816 0.3075 0.7348 +13238TIP3 OH294336 8.324 3.939 12.874 0.1991 0.4469 0.1342 +13238TIP3 H194337 8.310 3.875 12.944 1.2459 2.0045 1.8768 +13238TIP3 H294338 8.419 3.940 12.861 0.0605 0.5165 -1.0131 +13239TIP3 OH294339 3.772 7.088 13.449 0.0928 0.0498 -0.3723 +13239TIP3 H194340 3.842 7.027 13.425 -0.1385 -0.2471 -0.3026 +13239TIP3 H294341 3.710 7.083 13.377 -1.1202 -1.6344 0.7019 +13240TIP3 OH294342 10.104 5.996 11.167 -0.3846 0.5448 -0.4859 +13240TIP3 H194343 10.061 6.062 11.113 -0.4100 1.4520 0.6104 +13240TIP3 H294344 10.197 6.018 11.163 -0.3724 0.5393 -0.2617 +13241TIP3 OH294345 4.775 7.829 13.529 0.0294 0.1360 -0.1115 +13241TIP3 H194346 4.867 7.805 13.519 0.2220 1.4494 -2.0763 +13241TIP3 H294347 4.759 7.825 13.623 2.7513 2.1018 0.5374 +13242TIP3 OH294348 2.183 9.121 10.186 0.5650 -0.3907 -0.0727 +13242TIP3 H194349 2.236 9.052 10.226 0.6131 0.8165 2.1058 +13242TIP3 H294350 2.113 9.136 10.249 -1.3796 -0.6690 -2.0342 +13243TIP3 OH294351 7.031 2.620 10.202 0.2748 -0.3618 -0.1836 +13243TIP3 H194352 7.028 2.578 10.116 2.6805 0.2011 -0.6063 +13243TIP3 H294353 7.057 2.551 10.263 0.5282 -0.3228 -0.2474 +13244TIP3 OH294354 2.201 5.904 9.760 0.7137 -0.0256 -0.1326 +13244TIP3 H194355 2.229 5.980 9.711 -0.5928 0.8550 0.4319 +13244TIP3 H294356 2.107 5.917 9.775 0.6040 -1.3785 0.6098 +13245TIP3 OH294357 5.085 2.472 14.076 -0.0501 0.3331 0.3857 +13245TIP3 H194358 5.121 2.446 13.991 1.1682 0.8485 0.7320 +13245TIP3 H294359 4.992 2.488 14.059 0.5319 2.3489 -1.2947 +13246TIP3 OH294360 9.699 4.428 14.111 0.6617 0.7564 0.2468 +13246TIP3 H194361 9.671 4.477 14.189 -0.9036 0.2169 0.0573 +13246TIP3 H294362 9.753 4.358 14.146 0.5524 0.9326 0.7901 +13247TIP3 OH294363 4.649 3.827 9.569 -0.2219 -0.0910 -0.1094 +13247TIP3 H194364 4.714 3.843 9.637 0.1881 -1.5369 -0.1449 +13247TIP3 H294365 4.624 3.915 9.539 1.0219 0.5076 0.5442 +13248TIP3 OH294366 9.821 8.784 9.798 0.4729 -0.3112 -0.7247 +13248TIP3 H194367 9.728 8.766 9.812 0.7012 -1.0543 -0.0838 +13248TIP3 H294368 9.860 8.779 9.885 1.2851 -1.0673 -1.1178 +13249TIP3 OH294369 3.611 3.771 10.861 -0.1105 -0.3707 0.3448 +13249TIP3 H194370 3.615 3.864 10.837 -0.0395 -0.3209 0.5455 +13249TIP3 H294371 3.525 3.761 10.901 -0.4857 -0.5915 -0.4846 +13250TIP3 OH294372 0.271 11.081 8.654 -0.8425 -0.4616 -0.1884 +13250TIP3 H194373 0.180 11.103 8.636 -1.0897 -0.9740 0.3590 +13250TIP3 H294374 0.307 11.159 8.695 -1.3418 -0.6031 0.5578 +13251TIP3 OH294375 3.606 6.244 8.412 -0.6180 0.0607 -0.0396 +13251TIP3 H194376 3.585 6.321 8.465 -1.6599 -1.0866 1.3085 +13251TIP3 H294377 3.562 6.172 8.457 -0.6849 -1.1385 -1.9398 +13252TIP3 OH294378 4.085 3.056 10.150 -0.2032 0.1681 -0.0418 +13252TIP3 H194379 4.020 3.117 10.113 -0.8930 -0.5231 0.0042 +13252TIP3 H294380 4.132 3.108 10.215 0.2584 1.0833 -1.0636 +13253TIP3 OH294381 10.222 0.075 7.615 0.2068 0.3026 -0.2564 +13253TIP3 H194382 10.270 0.073 7.532 -0.9760 -1.7544 -0.9593 +13253TIP3 H294383 10.147 0.019 7.600 0.0285 -0.2239 2.2726 +13254TIP3 OH294384 9.795 9.910 8.621 0.1041 -0.0105 0.1832 +13254TIP3 H194385 9.728 9.915 8.689 -0.5897 -0.9745 -0.3961 +13254TIP3 H294386 9.751 9.940 8.542 0.6146 0.1708 -0.0367 +13255TIP3 OH294387 1.835 4.677 8.074 0.1184 0.2489 0.2676 +13255TIP3 H194388 1.866 4.712 7.991 0.4185 -2.3822 -0.8295 +13255TIP3 H294389 1.765 4.737 8.101 -0.5579 0.7566 -2.3088 +13256TIP3 OH294390 3.069 9.580 10.301 -0.2180 -0.1449 0.0975 +13256TIP3 H194391 3.137 9.520 10.271 1.4122 1.6281 -0.0060 +13256TIP3 H294392 2.996 9.566 10.241 1.3760 0.3313 -2.0840 +13257TIP3 OH294393 4.802 10.994 7.583 0.2369 -0.0691 0.1968 +13257TIP3 H194394 4.730 11.003 7.520 -0.7224 1.1158 1.4008 +13257TIP3 H294395 4.838 11.082 7.592 0.8975 -0.3803 0.7063 +13258TIP3 OH294396 9.966 10.339 13.666 -0.0432 0.8355 0.1699 +13258TIP3 H194397 9.956 10.365 13.758 0.6742 -1.7272 1.0318 +13258TIP3 H294398 9.882 10.299 13.643 0.7780 -1.3385 0.7409 +13259TIP3 OH294399 7.809 4.666 20.666 0.0385 -0.1957 -0.6136 +13259TIP3 H194400 7.792 4.582 20.707 -1.0370 0.0227 -0.5843 +13259TIP3 H294401 7.876 4.647 20.600 1.2865 -0.6775 0.7255 +13260TIP3 OH294402 1.087 2.164 14.133 0.4404 0.0646 -0.0194 +13260TIP3 H194403 1.102 2.232 14.068 1.2729 0.7115 0.8157 +13260TIP3 H294404 1.111 2.082 14.089 0.6434 0.4534 -0.6298 +13261TIP3 OH294405 0.156 4.946 14.033 -0.0967 0.2170 -0.5641 +13261TIP3 H194406 0.122 4.954 13.944 -0.3031 0.2440 -0.4821 +13261TIP3 H294407 0.179 5.036 14.058 1.9103 -0.0232 -1.3551 +13262TIP3 OH294408 8.404 10.983 11.267 -0.3688 -0.1096 -0.0422 +13262TIP3 H194409 8.322 10.947 11.301 0.1372 -0.1943 1.1199 +13262TIP3 H294410 8.466 10.975 11.339 0.7898 -0.4373 -1.0389 +13263TIP3 OH294411 8.781 5.043 10.040 -0.0177 0.8359 0.1132 +13263TIP3 H194412 8.798 4.960 10.085 0.9169 2.1952 2.4325 +13263TIP3 H294413 8.707 5.024 9.983 1.9226 -2.3018 -1.6112 +13264TIP3 OH294414 1.191 9.237 11.728 -0.1272 -0.1614 -0.1639 +13264TIP3 H194415 1.201 9.333 11.733 -0.6149 0.0412 -2.0774 +13264TIP3 H294416 1.280 9.205 11.713 0.2227 -0.1469 1.7472 +13265TIP3 OH294417 9.742 1.191 2.143 0.2838 0.6328 0.2320 +13265TIP3 H194418 9.751 1.286 2.147 1.3220 0.5110 2.1773 +13265TIP3 H294419 9.832 1.159 2.130 0.1242 -0.1130 0.9267 +13266TIP3 OH294420 0.134 10.097 9.702 0.2020 0.0702 -0.9475 +13266TIP3 H194421 0.137 10.145 9.785 1.4332 -0.3220 -0.7396 +13266TIP3 H294422 0.217 10.049 9.700 -0.1698 -0.5464 -2.0411 +13267TIP3 OH294423 6.590 10.578 8.111 0.0216 -0.2398 0.7899 +13267TIP3 H194424 6.567 10.566 8.019 -1.1729 -0.1654 1.0643 +13267TIP3 H294425 6.563 10.667 8.131 0.6446 -0.1157 1.1227 +13268TIP3 OH294426 0.177 3.411 14.333 -0.4227 0.4570 -0.7641 +13268TIP3 H194427 0.101 3.358 14.355 -1.3907 0.8145 -2.9753 +13268TIP3 H294428 0.246 3.347 14.312 -0.2207 0.1367 0.7653 +13269TIP3 OH294429 0.655 6.737 14.696 -0.1714 0.8468 -0.1526 +13269TIP3 H194430 0.583 6.752 14.634 -0.9305 1.1222 0.7789 +13269TIP3 H294431 0.723 6.800 14.670 -1.4113 2.6279 0.7205 +13270TIP3 OH294432 2.618 6.085 11.619 0.0437 0.3238 0.3593 +13270TIP3 H194433 2.701 6.120 11.652 -0.6755 2.1873 0.3539 +13270TIP3 H294434 2.577 6.046 11.695 0.4480 0.3770 0.6100 +13271TIP3 OH294435 1.078 0.173 9.653 0.0298 -0.2967 0.1449 +13271TIP3 H194436 1.068 0.202 9.744 -1.0630 -1.4419 0.4163 +13271TIP3 H294437 1.017 0.100 9.644 0.4048 -0.4569 -1.4105 +13272TIP3 OH294438 7.277 4.961 8.085 -0.6140 -0.0189 -0.5886 +13272TIP3 H194439 7.303 5.053 8.093 0.2951 -0.2404 -0.8632 +13272TIP3 H294440 7.297 4.923 8.170 0.8338 -0.3819 -1.0506 +13273TIP3 OH294441 4.771 1.113 10.579 -0.5015 0.4526 -0.2102 +13273TIP3 H194442 4.688 1.066 10.576 -0.9771 1.1157 1.3150 +13273TIP3 H294443 4.798 1.109 10.671 0.6932 1.0378 -0.5033 +13274TIP3 OH294444 4.876 3.071 10.267 0.1953 -0.4574 -0.0422 +13274TIP3 H194445 4.879 3.034 10.178 0.2352 1.1994 -0.7623 +13274TIP3 H294446 4.851 3.162 10.254 -1.9220 -0.6887 1.8332 +13275TIP3 OH294447 6.985 9.526 0.421 -0.1950 1.3080 -0.9260 +13275TIP3 H194448 6.905 9.531 0.473 0.3551 0.8992 -0.0280 +13275TIP3 H294449 7.056 9.528 0.485 0.4795 0.1318 -1.6004 +13276TIP3 OH294450 0.273 4.598 12.071 -0.4046 -0.6753 0.1558 +13276TIP3 H194451 0.297 4.687 12.098 0.5322 -1.1684 1.0556 +13276TIP3 H294452 0.335 4.577 12.001 -2.0868 0.1764 -1.6684 +13277TIP3 OH294453 1.292 10.568 11.788 -0.3792 0.8372 -0.4630 +13277TIP3 H194454 1.371 10.622 11.798 -0.0462 0.4029 -0.7060 +13277TIP3 H294455 1.306 10.521 11.706 -1.1083 1.1075 -0.7486 +13278TIP3 OH294456 2.402 0.921 9.126 -0.2121 0.0973 -0.6125 +13278TIP3 H194457 2.476 0.921 9.186 0.5714 -1.2853 -1.5148 +13278TIP3 H294458 2.392 0.830 9.100 -2.6763 0.1166 -0.0268 +13279TIP3 OH294459 6.026 7.453 6.922 0.2851 -0.0402 0.4454 +13279TIP3 H194460 6.081 7.452 7.000 0.7010 0.2180 0.1621 +13279TIP3 H294461 6.078 7.501 6.857 -0.7326 1.1861 0.5042 +13280TIP3 OH294462 7.694 6.505 14.835 -0.2416 -0.1037 0.3089 +13280TIP3 H194463 7.699 6.457 14.918 0.2576 0.4457 0.6099 +13280TIP3 H294464 7.654 6.589 14.858 0.1733 0.1695 0.0561 +13281TIP3 OH294465 6.178 0.239 14.209 0.1059 0.3758 -0.4574 +13281TIP3 H194466 6.137 0.228 14.295 0.4803 -2.3176 -0.5550 +13281TIP3 H294467 6.247 0.173 14.206 0.1970 0.4848 -2.7660 +13282TIP3 OH294468 5.278 2.812 12.389 -0.5632 -0.3641 -0.5337 +13282TIP3 H194469 5.259 2.752 12.461 0.5905 1.0199 1.0156 +13282TIP3 H294470 5.374 2.815 12.385 -0.6069 0.4516 -1.3801 +13283TIP3 OH294471 1.242 5.319 10.274 -0.1674 0.3336 -1.0205 +13283TIP3 H194472 1.200 5.267 10.343 0.7610 -0.2415 -0.8663 +13283TIP3 H294473 1.285 5.390 10.322 -0.8354 0.8423 -1.1643 +13284TIP3 OH294474 3.818 6.667 15.021 -0.3077 0.3789 -0.0728 +13284TIP3 H194475 3.856 6.626 15.099 0.8015 -1.2481 -1.4028 +13284TIP3 H294476 3.886 6.659 14.954 -1.0642 2.1384 -1.1259 +13285TIP3 OH294477 8.772 3.240 9.232 0.0113 1.0729 -0.0354 +13285TIP3 H194478 8.738 3.153 9.250 1.4766 0.4735 -0.0702 +13285TIP3 H294479 8.762 3.251 9.138 1.2241 0.3251 -0.2552 +13286TIP3 OH294480 1.571 3.253 8.457 -0.9671 0.1377 -0.0779 +13286TIP3 H194481 1.584 3.197 8.534 -3.5303 -0.1863 0.2244 +13286TIP3 H294482 1.567 3.342 8.492 -0.3408 0.1745 -0.0914 +13287TIP3 OH294483 8.931 4.119 10.313 -0.1106 0.3387 0.3007 +13287TIP3 H194484 8.994 4.113 10.241 -0.5850 0.3128 -0.1191 +13287TIP3 H294485 8.881 4.038 10.308 -1.1799 1.0090 -0.3196 +13288TIP3 OH294486 5.647 8.240 13.778 -0.3462 -0.2011 -0.1820 +13288TIP3 H194487 5.721 8.204 13.729 -0.3632 0.6992 -0.8938 +13288TIP3 H294488 5.631 8.176 13.847 -0.1129 -1.3542 -1.1555 +13289TIP3 OH294489 5.579 8.106 11.591 -0.1520 -0.0733 0.1701 +13289TIP3 H194490 5.668 8.124 11.620 0.1795 -0.5310 -0.5297 +13289TIP3 H294491 5.532 8.188 11.607 0.4680 0.2744 0.2571 +13290TIP3 OH294492 7.805 3.948 14.792 0.1540 -0.3549 0.3144 +13290TIP3 H194493 7.738 3.879 14.799 -0.2077 -0.2145 -1.4094 +13290TIP3 H294494 7.783 3.994 14.712 0.5269 1.6722 1.3201 +13291TIP3 OH294495 8.953 4.657 8.373 0.1984 -0.3030 0.4123 +13291TIP3 H194496 9.015 4.706 8.427 0.3149 -0.7594 0.6909 +13291TIP3 H294497 9.006 4.622 8.301 0.1323 -0.1073 0.2666 +13292TIP3 OH294498 7.207 6.609 13.533 0.1525 -0.2633 0.3575 +13292TIP3 H194499 7.218 6.605 13.628 -0.2678 -3.6803 0.3885 +13292TIP3 H294500 7.113 6.600 13.519 0.3933 -2.1225 -0.3516 +13293TIP3 OH294501 1.891 7.624 13.937 -0.2927 -0.1137 0.4188 +13293TIP3 H194502 1.935 7.561 13.994 0.4960 -1.2973 -1.3782 +13293TIP3 H294503 1.960 7.655 13.878 -1.2768 0.2204 -0.6027 +13294TIP3 OH294504 2.167 10.660 8.684 -0.6191 0.2476 0.7644 +13294TIP3 H194505 2.124 10.628 8.605 1.8536 -0.8477 -0.2629 +13294TIP3 H294506 2.120 10.740 8.706 -0.6413 1.3343 -2.5963 +13295TIP3 OH294507 2.410 6.570 8.411 0.4260 0.4425 -0.3251 +13295TIP3 H194508 2.418 6.547 8.503 0.1271 -0.6523 -0.5606 +13295TIP3 H294509 2.479 6.520 8.367 1.3640 1.8855 -0.5655 +13296TIP3 OH294510 8.154 11.521 9.678 0.0648 0.6670 -0.5453 +13296TIP3 H194511 8.151 11.511 9.773 2.6191 -0.1771 -0.4946 +13296TIP3 H294512 8.230 11.577 9.662 -0.5967 1.1754 -2.0912 +13297TIP3 OH294513 11.375 5.803 13.678 0.2691 0.3256 0.6635 +13297TIP3 H194514 11.407 5.868 13.615 1.5869 -1.1282 -0.2321 +13297TIP3 H294515 11.454 5.757 13.706 -0.6269 -0.8530 1.3235 +13298TIP3 OH294516 5.809 5.172 14.015 -0.3100 0.1709 0.2888 +13298TIP3 H194517 5.885 5.225 14.040 -0.6846 1.0309 -0.3384 +13298TIP3 H294518 5.738 5.236 14.005 -1.0990 -0.6126 0.7878 +13299TIP3 OH294519 4.500 0.013 14.542 0.3653 -0.7810 -0.4808 +13299TIP3 H194520 4.533 0.035 14.629 -1.5517 -1.4169 0.4539 +13299TIP3 H294521 4.412 0.049 14.540 -0.4476 -2.7066 -1.3178 +13300TIP3 OH294522 8.222 2.238 7.278 -0.5446 0.0250 -0.4866 +13300TIP3 H194523 8.231 2.177 7.352 -2.4177 1.1115 0.7189 +13300TIP3 H294524 8.294 2.215 7.219 -0.6305 -2.7207 0.3442 +13301TIP3 OH294525 9.960 3.991 12.668 -0.4336 -0.0485 -0.2953 +13301TIP3 H194526 10.029 3.932 12.636 -1.6422 -0.2607 -2.8048 +13301TIP3 H294527 9.996 4.031 12.746 2.3877 -0.4142 -1.3118 +13302TIP3 OH294528 5.361 10.700 10.671 -0.4323 0.2822 -0.2507 +13302TIP3 H194529 5.416 10.698 10.749 0.5447 -3.1185 -0.8678 +13302TIP3 H294530 5.422 10.710 10.599 -1.1999 1.8477 -0.7342 +13303TIP3 OH294531 7.062 10.972 14.276 -0.3704 -0.0478 -0.9527 +13303TIP3 H194532 6.980 10.961 14.324 0.3726 1.5358 0.7998 +13303TIP3 H294533 7.126 10.924 14.328 -0.0129 -0.5964 -1.8720 +13304TIP3 OH294534 1.847 2.025 8.264 -0.4304 -0.1600 0.4652 +13304TIP3 H194535 1.822 2.060 8.350 -0.5375 -1.8607 1.1683 +13304TIP3 H294536 1.938 1.997 8.276 -0.3695 -0.1860 -0.0671 +13305TIP3 OH294537 3.696 0.421 8.620 -0.0106 0.0564 0.5650 +13305TIP3 H194538 3.647 0.345 8.592 -0.2628 0.1914 0.6402 +13305TIP3 H294539 3.742 0.392 8.699 1.7095 -0.7208 -0.6381 +13306TIP3 OH294540 8.254 9.974 13.316 -0.1593 -0.2097 -0.3004 +13306TIP3 H194541 8.266 9.888 13.355 -0.0455 0.4472 1.1879 +13306TIP3 H294542 8.165 9.973 13.281 -0.9347 -0.2569 1.5584 +13307TIP3 OH294543 5.462 3.641 7.540 0.2700 -0.2430 -0.1461 +13307TIP3 H194544 5.486 3.599 7.622 2.4712 -0.7722 -0.9669 +13307TIP3 H294545 5.420 3.572 7.489 0.6406 -0.4597 -0.1633 +13308TIP3 OH294546 6.068 5.392 9.510 0.4435 0.2146 0.3046 +13308TIP3 H194547 5.988 5.413 9.461 0.0641 1.1328 1.2685 +13308TIP3 H294548 6.124 5.346 9.447 -1.0316 -0.9022 -0.2419 +13309TIP3 OH294549 1.590 5.619 14.098 0.6701 0.2982 -0.1595 +13309TIP3 H194550 1.544 5.689 14.142 1.6972 0.3598 0.8567 +13309TIP3 H294551 1.522 5.571 14.051 -0.2227 1.1675 0.2210 +13310TIP3 OH294552 2.688 3.273 8.471 0.2269 -0.0704 -0.3611 +13310TIP3 H194553 2.772 3.317 8.460 0.2339 0.5333 1.5899 +13310TIP3 H294554 2.624 3.336 8.436 0.4150 0.5454 0.3751 +13311TIP3 OH294555 7.152 8.308 8.154 -0.2883 -0.5159 -0.0720 +13311TIP3 H194556 7.100 8.294 8.075 0.4642 -0.0090 -0.6697 +13311TIP3 H294557 7.243 8.298 8.126 0.0528 0.7709 0.4587 +13312TIP3 OH294558 0.808 10.965 10.076 -0.4825 0.0048 0.4373 +13312TIP3 H194559 0.735 10.913 10.109 0.0872 0.9328 3.5013 +13312TIP3 H294560 0.872 10.900 10.048 -2.1748 -0.8212 -1.8114 +13313TIP3 OH294561 4.592 7.309 10.039 0.0480 -0.0420 -0.1553 +13313TIP3 H194562 4.558 7.345 10.122 1.9238 -1.2540 1.2139 +13313TIP3 H294563 4.594 7.384 9.980 0.3233 1.2889 1.4584 +13314TIP3 OH294564 7.084 10.598 11.227 0.1498 0.4930 0.3310 +13314TIP3 H194565 7.009 10.653 11.203 1.6121 1.7361 -1.7554 +13314TIP3 H294566 7.157 10.659 11.234 1.1057 -0.7462 1.8151 +13315TIP3 OH294567 4.482 9.248 10.553 0.4835 0.5050 -0.3619 +13315TIP3 H194568 4.423 9.263 10.479 3.3731 1.3932 -2.6911 +13315TIP3 H294569 4.521 9.162 10.535 1.2513 0.7424 0.1191 +13316TIP3 OH294570 3.045 6.666 12.024 0.0792 0.2793 0.5241 +13316TIP3 H194571 3.114 6.731 12.034 0.0681 0.0774 2.2532 +13316TIP3 H294572 3.014 6.650 12.113 -1.6595 -0.2280 -0.1274 +13317TIP3 OH294573 4.908 2.915 13.257 -0.2844 0.4560 0.6430 +13317TIP3 H194574 4.967 2.911 13.333 -0.1405 0.2336 0.5209 +13317TIP3 H294575 4.935 2.993 13.209 -1.2475 1.3765 1.5324 +13318TIP3 OH294576 11.420 8.299 12.891 0.2348 -0.2541 -0.9963 +13318TIP3 H194577 11.358 8.316 12.819 -1.1186 1.1067 0.4141 +13318TIP3 H294578 11.451 8.386 12.916 -0.3277 -0.5557 0.8855 +13319TIP3 OH294579 3.667 6.719 15.586 -0.3485 -0.2370 0.0018 +13319TIP3 H194580 3.755 6.680 15.587 -0.3413 -0.2139 0.3636 +13319TIP3 H294581 3.670 6.785 15.655 -0.6700 -0.2748 0.0503 +13320TIP3 OH294582 2.520 9.606 13.544 -0.0571 -0.4447 -0.0359 +13320TIP3 H194583 2.537 9.593 13.450 0.5281 -2.1787 0.2747 +13320TIP3 H294584 2.511 9.701 13.553 -0.2603 -0.2411 -1.8648 +13321TIP3 OH294585 0.683 0.390 9.932 0.3004 -0.2338 0.1563 +13321TIP3 H194586 0.764 0.440 9.918 1.3754 -1.7689 0.5686 +13321TIP3 H294587 0.622 0.453 9.969 1.5217 0.8429 0.4142 +13322TIP3 OH294588 6.735 9.852 8.802 0.2678 -0.4425 0.5171 +13322TIP3 H194589 6.691 9.931 8.834 -0.0371 -1.7968 3.9026 +13322TIP3 H294590 6.669 9.807 8.750 -0.1229 0.6901 -0.0086 +13323TIP3 OH294591 5.968 8.342 11.878 0.1106 -0.6462 -0.2385 +13323TIP3 H194592 5.921 8.424 11.861 -1.1202 -1.1371 0.6306 +13323TIP3 H294593 5.947 8.321 11.969 -1.5800 -3.1072 -1.0678 +13324TIP3 OH294594 0.953 6.636 14.558 0.0751 0.1181 -0.3827 +13324TIP3 H194595 0.969 6.606 14.469 1.6926 -0.4901 0.0890 +13324TIP3 H294596 0.888 6.575 14.592 0.2419 -0.3024 -0.8010 +13325TIP3 OH294597 9.835 8.678 8.992 0.1794 -0.0211 0.0919 +13325TIP3 H194598 9.745 8.686 8.960 -0.4819 0.4889 1.9392 +13325TIP3 H294599 9.856 8.585 8.982 -1.6243 -0.7265 2.2046 +13326TIP3 OH294600 6.958 2.125 12.814 0.2333 0.2232 -0.2407 +13326TIP3 H194601 6.993 2.209 12.782 0.1377 1.3864 2.4361 +13326TIP3 H294602 7.035 2.070 12.827 0.3573 0.1038 -1.4147 +13327TIP3 OH294603 9.107 3.117 11.528 -0.5106 0.4777 -0.4896 +13327TIP3 H194604 9.034 3.119 11.466 1.6597 -0.4907 -3.3577 +13327TIP3 H294605 9.169 3.182 11.493 1.8200 -1.7685 -0.8428 +13328TIP3 OH294606 4.843 4.237 8.715 0.4167 -0.3814 0.0680 +13328TIP3 H194607 4.844 4.327 8.683 -0.6231 -0.0885 0.8084 +13328TIP3 H294608 4.760 4.202 8.684 0.3554 -0.7566 0.6333 +13329TIP3 OH294609 9.888 6.483 13.822 -0.0613 -0.4482 0.0639 +13329TIP3 H194610 9.946 6.559 13.832 0.0066 -0.4811 -0.0746 +13329TIP3 H294611 9.941 6.409 13.852 -0.1007 -0.4507 0.1267 +13330TIP3 OH294612 2.841 2.058 8.495 0.0615 -0.4744 0.1118 +13330TIP3 H194613 2.878 1.979 8.535 1.4190 -0.8006 -1.6615 +13330TIP3 H294614 2.752 2.032 8.470 0.8508 -1.8582 -1.4462 +13331TIP3 OH294615 5.676 6.062 14.708 0.3457 0.2087 -0.8009 +13331TIP3 H194616 5.621 6.004 14.761 1.7940 -0.6398 -0.1743 +13331TIP3 H294617 5.650 6.151 14.735 -0.1805 -0.1893 0.0312 +13332TIP3 OH294618 3.132 4.662 8.211 0.5598 -0.1636 0.2380 +13332TIP3 H194619 3.057 4.699 8.165 0.6668 1.3684 1.1934 +13332TIP3 H294620 3.123 4.694 8.301 0.8244 -2.3425 1.0838 +13333TIP3 OH294621 2.478 8.189 11.749 -0.0028 0.1677 -0.5014 +13333TIP3 H194622 2.437 8.273 11.730 -0.3310 0.2912 0.6281 +13333TIP3 H294623 2.494 8.149 11.664 -2.0095 0.3559 -1.0121 +13334TIP3 OH294624 8.532 5.110 13.945 0.6791 -0.2532 0.4166 +13334TIP3 H194625 8.525 5.178 14.011 0.0727 -0.8979 1.0302 +13334TIP3 H294626 8.538 5.158 13.862 1.0507 0.5521 0.8991 +13335TIP3 OH294627 1.951 5.580 8.281 0.1465 0.4759 -0.1525 +13335TIP3 H194628 1.865 5.558 8.244 0.4093 -1.3795 0.2471 +13335TIP3 H294629 2.010 5.584 8.205 -0.3783 2.5388 -0.5236 +13336TIP3 OH294630 1.636 2.077 11.781 0.2199 0.1522 -0.3608 +13336TIP3 H194631 1.675 2.006 11.731 2.3199 -1.2197 2.8852 +13336TIP3 H294632 1.647 2.051 11.872 -0.9473 3.6393 0.9488 +13337TIP3 OH294633 10.866 2.633 14.031 0.0379 0.2285 -0.1618 +13337TIP3 H194634 10.912 2.685 14.096 -1.5885 -0.3789 1.5735 +13337TIP3 H294635 10.934 2.606 13.969 2.3726 -1.7612 2.9610 +13338TIP3 OH294636 9.735 9.312 11.523 0.3872 -0.1143 -0.2662 +13338TIP3 H194637 9.777 9.275 11.445 0.7835 0.4891 -0.3479 +13338TIP3 H294638 9.787 9.278 11.596 0.0951 -0.5773 -0.2747 +13339TIP3 OH294639 7.626 0.648 8.469 -0.2862 0.0462 0.0148 +13339TIP3 H194640 7.627 0.597 8.550 0.9241 0.0266 -0.0035 +13339TIP3 H294641 7.581 0.730 8.493 0.1503 0.0840 0.7304 +13340TIP3 OH294642 4.207 2.259 9.760 -0.4735 0.4457 -0.3941 +13340TIP3 H194643 4.275 2.260 9.828 1.2392 -0.7308 -1.9814 +13340TIP3 H294644 4.227 2.336 9.707 -1.1925 0.8089 -0.1452 +13341TIP3 OH294645 8.969 7.817 9.300 -0.0288 -0.2290 0.1012 +13341TIP3 H194646 8.975 7.909 9.324 -0.9042 0.0549 -0.6740 +13341TIP3 H294647 9.051 7.798 9.255 0.2640 0.0982 0.4910 +13342TIP3 OH294648 7.210 7.587 11.301 0.3128 0.4002 -0.2317 +13342TIP3 H194649 7.233 7.494 11.304 -2.4710 -0.3799 -0.1955 +13342TIP3 H294650 7.224 7.618 11.390 1.1480 -0.0123 -0.2119 +13343TIP3 OH294651 9.193 5.069 7.936 -0.2889 0.6751 0.3616 +13343TIP3 H194652 9.198 5.153 7.890 -0.4529 -0.6923 -2.3690 +13343TIP3 H294653 9.129 5.018 7.886 1.5239 -1.8743 0.4170 +13344TIP3 OH294654 9.364 0.682 10.558 -0.2749 -0.1196 0.3195 +13344TIP3 H194655 9.269 0.686 10.548 -0.4234 -0.2657 1.4948 +13344TIP3 H294656 9.378 0.682 10.653 0.9705 1.6001 0.1829 +13345TIP3 OH294657 4.336 6.291 14.472 0.4345 -0.1854 -0.3343 +13345TIP3 H194658 4.393 6.357 14.511 -0.4326 -0.4287 1.4515 +13345TIP3 H294659 4.258 6.339 14.443 -0.2580 -0.4028 1.0936 +13346TIP3 OH294660 9.898 5.324 11.128 -0.3355 0.6444 -0.5751 +13346TIP3 H194661 9.914 5.375 11.207 0.1799 -0.2510 -0.0865 +13346TIP3 H294662 9.847 5.382 11.072 -0.1285 1.5336 0.1378 +13347TIP3 OH294663 8.378 2.048 14.131 0.0473 -0.1045 0.6047 +13347TIP3 H194664 8.357 2.001 14.050 0.6212 -0.6278 0.7523 +13347TIP3 H294665 8.444 1.994 14.173 -0.4559 0.0094 1.5673 +13348TIP3 OH294666 6.764 3.840 10.291 0.1759 0.6502 0.2595 +13348TIP3 H194667 6.698 3.772 10.295 0.8730 -0.1072 -0.5706 +13348TIP3 H294668 6.842 3.796 10.255 1.0770 1.5462 1.0454 +13349TIP3 OH294669 0.113 4.172 7.719 -0.1639 0.0232 -0.2533 +13349TIP3 H194670 0.079 4.138 7.802 -0.6222 -1.8663 -1.1559 +13349TIP3 H294671 0.035 4.206 7.674 -0.3198 -1.0084 -0.8075 +13350TIP3 OH294672 8.156 2.861 12.271 -0.2990 0.3873 0.1480 +13350TIP3 H194673 8.246 2.863 12.304 -0.3706 0.4174 0.3396 +13350TIP3 H294674 8.150 2.778 12.225 -0.1091 0.4769 -0.0432 +13351TIP3 OH294675 10.213 3.687 8.273 -0.3684 0.0904 0.0606 +13351TIP3 H194676 10.211 3.746 8.349 2.2653 -0.5440 0.6983 +13351TIP3 H294677 10.175 3.740 8.202 2.5456 2.9711 0.4013 +13352TIP3 OH294678 2.183 6.672 9.637 0.0546 0.0755 0.1993 +13352TIP3 H194679 2.104 6.619 9.631 0.0781 -0.0701 0.9782 +13352TIP3 H294680 2.233 6.651 9.558 -1.1790 1.0022 -0.8622 +13353TIP3 OH294681 8.167 10.903 8.307 0.1818 -0.7480 0.3350 +13353TIP3 H194682 8.215 10.826 8.278 -1.0420 -1.4171 0.0487 +13353TIP3 H294683 8.145 10.885 8.398 -1.4897 -1.4670 -0.1865 +13354TIP3 OH294684 10.512 9.187 10.158 -0.1916 -0.0739 0.1582 +13354TIP3 H194685 10.488 9.097 10.177 0.8297 -0.9202 -2.1980 +13354TIP3 H294686 10.493 9.199 10.065 -1.3144 2.5172 0.6228 +13355TIP3 OH294687 0.673 8.145 14.083 0.1666 0.0979 0.2615 +13355TIP3 H194688 0.594 8.159 14.136 -0.8586 0.1080 -1.2147 +13355TIP3 H294689 0.670 8.053 14.059 -0.6643 0.5998 -1.7078 +13356TIP3 OH294690 7.940 5.443 10.724 -0.3261 0.8718 0.7066 +13356TIP3 H194691 7.976 5.512 10.780 -1.3816 0.8614 1.4154 +13356TIP3 H294692 7.895 5.384 10.785 -0.1288 -0.0048 0.0164 +13357TIP3 OH294693 3.889 0.463 7.577 0.2375 -0.0267 -0.1412 +13357TIP3 H194694 3.923 0.522 7.510 2.0543 2.1567 2.4796 +13357TIP3 H294695 3.967 0.432 7.623 -0.8549 2.6668 4.1241 +13358TIP3 OH294696 8.191 2.638 12.985 -0.1349 -0.3559 0.4685 +13358TIP3 H194697 8.177 2.586 12.906 2.0092 -0.6889 0.2583 +13358TIP3 H294698 8.281 2.670 12.978 0.5343 -1.2900 3.2640 +13359TIP3 OH294699 10.103 3.617 10.831 1.1913 -0.3036 0.2384 +13359TIP3 H194700 10.107 3.552 10.901 0.2404 -0.2407 0.3623 +13359TIP3 H294701 10.163 3.686 10.857 1.3586 -0.6050 0.6515 +13360TIP3 OH294702 0.672 8.827 8.699 0.0819 -0.1734 0.0704 +13360TIP3 H194703 0.694 8.739 8.728 -0.2702 -0.4090 -0.3715 +13360TIP3 H294704 0.577 8.831 8.706 0.0698 0.0613 -0.2160 +13361TIP3 OH294705 6.177 5.673 10.677 0.0685 -0.1949 0.3993 +13361TIP3 H194706 6.141 5.760 10.660 -0.6425 -0.7336 -0.9689 +13361TIP3 H294707 6.240 5.686 10.749 0.0603 1.4542 0.1261 +13362TIP3 OH294708 10.328 9.107 8.930 0.0679 0.9025 0.2276 +13362TIP3 H194709 10.317 9.158 8.850 0.1560 -0.5335 -0.7449 +13362TIP3 H294710 10.421 9.116 8.952 0.1754 0.8249 -0.1821 +13363TIP3 OH294711 1.577 9.176 14.351 -0.2485 -0.0104 -0.4524 +13363TIP3 H194712 1.512 9.162 14.282 1.5236 1.6143 -2.6042 +13363TIP3 H294713 1.627 9.094 14.353 -1.1605 -0.5773 -0.0841 +13364TIP3 OH294714 5.816 2.167 11.167 -0.1057 -0.4388 -0.3878 +13364TIP3 H194715 5.858 2.098 11.218 -0.1712 1.0602 1.8613 +13364TIP3 H294716 5.723 2.146 11.171 -0.4711 1.1260 2.7711 +13365TIP3 OH294717 8.788 6.444 13.273 -0.2113 0.3093 -0.2138 +13365TIP3 H194718 8.699 6.479 13.272 -0.4792 -0.2667 1.1088 +13365TIP3 H294719 8.808 6.433 13.366 0.9545 -0.2924 -0.5189 +13366TIP3 OH294720 3.325 6.277 11.534 -0.2344 0.4007 0.0970 +13366TIP3 H194721 3.406 6.281 11.585 -0.3023 -0.5784 0.2967 +13366TIP3 H294722 3.335 6.200 11.479 -1.2600 -0.0702 0.5324 +13367TIP3 OH294723 7.889 9.112 12.958 0.1494 0.0108 -0.7057 +13367TIP3 H194724 7.832 9.090 13.032 -0.5898 2.8029 -0.3056 +13367TIP3 H294725 7.948 9.038 12.950 0.1703 -0.4851 2.6034 +13368TIP3 OH294726 5.824 0.829 14.073 0.1533 0.3085 0.0160 +13368TIP3 H194727 5.909 0.858 14.107 -0.0497 -0.4862 1.2973 +13368TIP3 H294728 5.815 0.740 14.106 -0.0671 -0.5440 -2.2423 +13369TIP3 OH294729 9.006 11.256 7.124 0.1135 0.1381 0.4429 +13369TIP3 H194730 8.954 11.198 7.068 -2.0436 2.1928 0.1427 +13369TIP3 H294731 9.072 11.292 7.066 1.1790 -1.5726 0.5242 +13370TIP3 OH294732 9.034 9.730 7.959 -0.0161 0.1210 0.0419 +13370TIP3 H194733 9.038 9.796 8.028 0.0370 0.3230 -0.1506 +13370TIP3 H294734 8.941 9.705 7.955 -0.4379 1.7193 -1.2915 +13371TIP3 OH294735 7.795 4.917 13.037 -0.1371 -0.6951 0.3086 +13371TIP3 H194736 7.726 4.912 12.971 -0.8659 0.0079 0.9890 +13371TIP3 H294737 7.759 4.870 13.112 -0.5970 1.0789 1.2528 +13372TIP3 OH294738 2.697 8.023 11.282 -0.4416 0.2903 -0.6047 +13372TIP3 H194739 2.758 8.084 11.323 0.0194 0.6587 -1.7868 +13372TIP3 H294740 2.666 8.069 11.204 -0.4120 -0.8296 -1.2932 +13373TIP3 OH294741 8.674 6.778 13.262 -0.0763 0.5696 0.4920 +13373TIP3 H194742 8.754 6.736 13.295 -0.7597 -0.3983 0.9822 +13373TIP3 H294743 8.670 6.861 13.310 1.4060 1.3495 -0.6374 +13374TIP3 OH294744 4.455 0.800 12.419 -0.1527 -0.0505 0.5677 +13374TIP3 H194745 4.398 0.873 12.443 -1.9377 -0.7506 -1.2258 +13374TIP3 H294746 4.441 0.789 12.325 3.1995 -0.1145 -0.0611 +13375TIP3 OH294747 0.998 6.401 7.875 0.1237 -0.4916 -0.0305 +13375TIP3 H194748 1.046 6.465 7.824 -0.9378 0.2978 -0.0861 +13375TIP3 H294749 1.016 6.425 7.966 0.4430 -0.6789 -0.0426 +13376TIP3 OH294750 7.456 9.033 7.066 -0.3496 0.2319 0.4655 +13376TIP3 H194751 7.456 9.090 6.989 0.8069 -0.7425 -0.3004 +13376TIP3 H294752 7.549 9.019 7.085 -0.6241 0.3940 2.0107 +13377TIP3 OH294753 3.086 8.361 14.597 0.2714 -0.2825 -0.4895 +13377TIP3 H194754 3.157 8.372 14.660 -0.1069 -2.4999 0.4418 +13377TIP3 H294755 3.128 8.326 14.519 0.2840 -1.2516 -0.0633 +13378TIP3 OH294756 5.837 9.631 8.707 0.4396 -0.2184 -0.0342 +13378TIP3 H194757 5.770 9.570 8.678 -0.3713 0.3189 0.6722 +13378TIP3 H294758 5.800 9.673 8.784 2.4859 -1.5719 1.8259 +13379TIP3 OH294759 4.130 7.177 10.262 -0.2833 -0.5541 -0.2198 +13379TIP3 H194760 4.209 7.160 10.313 -1.2126 -0.0452 1.4659 +13379TIP3 H294761 4.162 7.198 10.174 1.4437 -0.4745 0.3917 +13380TIP3 OH294762 9.201 0.131 11.694 -0.2834 0.4562 -0.1399 +13380TIP3 H194763 9.264 0.202 11.682 0.7225 -0.2283 0.8351 +13380TIP3 H294764 9.213 0.104 11.785 2.8331 -4.0227 -1.5253 +13381TIP3 OH294765 10.145 5.259 12.855 0.2775 0.0340 0.3838 +13381TIP3 H194766 10.153 5.287 12.946 0.3609 0.5096 0.2373 +13381TIP3 H294767 10.230 5.221 12.834 0.0160 -0.7660 0.7214 +13382TIP3 OH294768 0.427 9.756 7.294 -0.4848 0.2117 0.2249 +13382TIP3 H194769 0.346 9.774 7.246 0.5957 0.0004 -1.7890 +13382TIP3 H294770 0.463 9.843 7.313 0.2109 0.3411 -1.4639 +13383TIP3 OH294771 8.709 6.168 9.684 -0.0451 0.0928 0.1985 +13383TIP3 H194772 8.765 6.246 9.677 -0.4392 0.3034 -0.8706 +13383TIP3 H294773 8.637 6.186 9.624 -0.6213 -0.7097 0.6444 +13384TIP3 OH294774 5.426 1.916 9.791 -0.4180 -0.0105 -0.4745 +13384TIP3 H194775 5.333 1.910 9.772 -0.5729 1.0571 -0.1288 +13384TIP3 H294776 5.469 1.879 9.714 -1.1377 -3.4249 0.6116 +13385TIP3 OH294777 5.858 5.784 10.758 0.2851 -0.0203 -0.4767 +13385TIP3 H194778 5.767 5.755 10.752 0.2300 -0.0273 0.3738 +13385TIP3 H294779 5.895 5.762 10.672 -0.5808 0.2441 -0.9343 +13386TIP3 OH294780 5.029 6.288 12.791 -0.0959 0.5864 -0.3518 +13386TIP3 H194781 5.066 6.205 12.762 0.6531 0.5318 0.7241 +13386TIP3 H294782 4.939 6.266 12.816 1.1071 -0.7833 3.4729 +13387TIP3 OH294783 2.956 3.330 9.877 -0.7102 -0.3748 0.0736 +13387TIP3 H194784 3.038 3.328 9.826 -0.7452 -0.3763 0.0169 +13387TIP3 H294785 2.906 3.255 9.843 -0.2197 -1.1230 0.9697 +13388TIP3 OH294786 3.774 8.850 10.751 0.0824 -0.2096 -0.2051 +13388TIP3 H194787 3.760 8.939 10.782 0.9171 0.2044 -0.9712 +13388TIP3 H294788 3.809 8.803 10.827 -0.7685 -0.0045 0.3206 +13389TIP3 OH294789 0.412 9.133 14.850 0.6078 0.4000 -0.1323 +13389TIP3 H194790 0.506 9.145 14.844 0.7184 -0.7047 -1.2603 +13389TIP3 H294791 0.377 9.175 14.771 0.1392 0.8973 0.3316 +13390TIP3 OH294792 2.977 9.341 8.175 -0.0654 0.6857 -0.2256 +13390TIP3 H194793 3.010 9.254 8.199 -0.4911 1.0167 1.6999 +13390TIP3 H294794 2.933 9.372 8.254 -0.9551 2.1718 -1.2748 +13391TIP3 OH294795 8.486 7.689 8.801 -0.1071 -0.0971 0.4404 +13391TIP3 H194796 8.528 7.702 8.886 -0.4100 0.0685 0.5692 +13391TIP3 H294797 8.527 7.611 8.765 -0.0124 -0.1980 0.7626 +13392TIP3 OH294798 1.299 7.688 8.691 0.2343 -0.6977 -0.2447 +13392TIP3 H194799 1.290 7.741 8.771 2.7028 -1.7201 0.8192 +13392TIP3 H294800 1.245 7.611 8.708 0.3327 -0.6640 0.2532 +13393TIP3 OH294801 7.822 11.004 9.924 0.0608 0.0228 0.2206 +13393TIP3 H194802 7.781 10.949 9.991 -2.3726 -0.3444 -1.4292 +13393TIP3 H294803 7.844 11.085 9.970 -2.5913 0.2408 1.3034 +13394TIP3 OH294804 5.801 6.609 13.997 -0.3314 0.2541 -0.8052 +13394TIP3 H194805 5.827 6.700 13.980 0.7165 -0.1536 -1.5594 +13394TIP3 H294806 5.778 6.575 13.910 0.2351 -0.4583 -0.6878 +13395TIP3 OH294807 10.880 4.063 12.176 -0.0161 0.1169 -0.7340 +13395TIP3 H194808 10.881 4.117 12.255 1.4090 -0.2463 -0.4887 +13395TIP3 H294809 10.787 4.048 12.159 -0.3312 -0.4574 1.3030 +13396TIP3 OH294810 9.681 3.241 12.546 0.3105 0.2664 -0.2739 +13396TIP3 H194811 9.704 3.152 12.518 1.9221 0.9909 -1.4179 +13396TIP3 H294812 9.710 3.246 12.637 -1.4986 -0.9192 0.4288 +13397TIP3 OH294813 3.096 7.529 8.783 0.6596 -0.1874 -0.5551 +13397TIP3 H194814 3.085 7.506 8.690 1.3968 -0.1333 -0.6635 +13397TIP3 H294815 3.020 7.491 8.826 0.9478 -1.3194 -0.9930 +13398TIP3 OH294816 5.129 3.814 13.035 -0.0954 0.3181 0.2609 +13398TIP3 H194817 5.208 3.766 13.061 -0.5725 -0.9629 -0.5791 +13398TIP3 H294818 5.153 3.856 12.953 -1.1525 -2.6270 -1.7153 +13399TIP3 OH294819 0.322 10.816 9.880 -0.3478 0.1822 0.6807 +13399TIP3 H194820 0.340 10.908 9.861 1.1777 -0.1085 0.6171 +13399TIP3 H294821 0.402 10.784 9.924 -0.4268 -1.3725 -0.2447 +13400TIP3 OH294822 8.976 5.799 9.462 -0.0113 -1.0194 -0.3685 +13400TIP3 H194823 9.066 5.825 9.484 -0.0025 0.2635 -1.7680 +13400TIP3 H294824 8.964 5.827 9.371 -1.9521 -0.8554 -0.1017 +13401TIP3 OH294825 8.323 7.330 8.199 0.1187 0.1558 0.3461 +13401TIP3 H194826 8.409 7.291 8.187 0.9662 1.0392 3.0050 +13401TIP3 H294827 8.282 7.280 8.270 -0.7296 1.0304 0.5027 +13402TIP3 OH294828 7.873 8.393 10.256 -0.4934 -0.4252 0.1025 +13402TIP3 H194829 7.957 8.428 10.226 -0.9656 0.9461 0.2754 +13402TIP3 H294830 7.828 8.369 10.175 -0.7342 0.8170 -0.1617 +13403TIP3 OH294831 9.515 1.372 12.437 0.1684 -0.1097 0.1516 +13403TIP3 H194832 9.539 1.330 12.354 -0.6578 -0.3739 0.0392 +13403TIP3 H294833 9.450 1.438 12.412 0.2293 0.0994 0.5444 +13404TIP3 OH294834 1.320 5.508 8.563 0.1128 0.2206 0.0739 +13404TIP3 H194835 1.302 5.578 8.502 -4.1612 0.4046 1.2027 +13404TIP3 H294836 1.373 5.549 8.632 -2.1882 2.4419 0.6669 +13405TIP3 OH294837 4.817 8.986 8.242 -0.0087 -0.4899 -0.2121 +13405TIP3 H194838 4.908 9.012 8.229 0.4735 -2.4745 -1.2654 +13405TIP3 H294839 4.776 8.996 8.156 -0.5742 -0.3593 0.0682 +13406TIP3 OH294840 8.138 9.560 7.085 0.2448 -0.4336 0.0118 +13406TIP3 H194841 8.058 9.540 7.035 -0.9522 0.4083 1.4967 +13406TIP3 H294842 8.111 9.628 7.147 2.8120 1.9856 -1.3034 +13407TIP3 OH294843 1.086 5.080 7.748 -0.4402 0.2891 0.2450 +13407TIP3 H194844 1.154 5.139 7.715 -1.1639 0.8781 -0.2109 +13407TIP3 H294845 1.047 5.127 7.822 -1.9249 1.0169 -0.9408 +13408TIP3 OH294846 4.746 9.608 8.475 -0.1340 -0.2088 -0.0669 +13408TIP3 H194847 4.836 9.616 8.508 -0.3492 2.6847 0.0287 +13408TIP3 H294848 4.713 9.528 8.516 1.3475 0.3971 2.5381 +13409TIP3 OH294849 4.464 4.232 11.878 0.1307 -0.1551 0.8672 +13409TIP3 H194850 4.523 4.292 11.834 -0.6977 1.4549 1.8771 +13409TIP3 H294851 4.382 4.281 11.888 -0.3040 -1.1248 2.4842 +13410TIP3 OH294852 0.806 3.205 11.054 -0.5720 -0.5544 0.4412 +13410TIP3 H194853 0.888 3.197 11.005 -0.8096 2.4632 -0.6745 +13410TIP3 H294854 0.832 3.196 11.145 0.8891 -0.4420 0.0666 +13411TIP3 OH294855 8.160 10.686 8.855 -0.6864 -0.2159 0.1180 +13411TIP3 H194856 8.086 10.625 8.860 0.8712 -2.3100 -0.9181 +13411TIP3 H294857 8.211 10.656 8.780 1.6673 0.6420 1.2790 +13412TIP3 OH294858 8.497 9.984 9.207 0.0217 0.0278 0.2135 +13412TIP3 H194859 8.418 9.937 9.230 1.2806 -1.7415 1.1412 +13412TIP3 H294860 8.553 9.976 9.285 0.4223 2.8748 0.3409 +13413TIP3 OH294861 3.132 3.772 8.199 0.2775 0.1289 0.0190 +13413TIP3 H194862 3.046 3.748 8.164 0.3404 0.2848 -0.2440 +13413TIP3 H294863 3.183 3.691 8.193 -0.6296 -0.7649 2.6873 +13414TIP3 OH294864 5.466 7.319 12.865 -0.3188 0.3650 -0.0410 +13414TIP3 H194865 5.448 7.241 12.813 -0.3549 1.3558 -1.6123 +13414TIP3 H294866 5.478 7.287 12.954 -1.2349 -1.3155 -0.4769 +13415TIP3 OH294867 5.975 11.092 9.289 0.6126 0.3239 -0.9389 +13415TIP3 H194868 6.028 11.075 9.366 -0.6340 -1.8009 -0.4876 +13415TIP3 H294869 5.891 11.122 9.323 0.5129 0.7572 -1.5390 +13416TIP3 OH294870 0.123 10.127 12.772 -0.1388 0.6656 -0.1930 +13416TIP3 H194871 0.166 10.110 12.856 -0.2101 -0.1007 -0.3044 +13416TIP3 H294872 0.033 10.094 12.784 -0.6963 2.1800 0.0155 +13417TIP3 OH294873 2.858 9.427 9.512 0.2280 -0.4721 0.2555 +13417TIP3 H194874 2.895 9.510 9.544 0.4463 -0.9311 1.2303 +13417TIP3 H294875 2.931 9.365 9.518 0.6463 -0.3226 -2.3327 +13418TIP3 OH294876 3.090 4.745 13.999 0.3982 0.2825 0.0092 +13418TIP3 H194877 3.182 4.728 13.977 0.2775 -2.6440 1.2604 +13418TIP3 H294878 3.091 4.759 14.093 -0.5059 -0.7050 0.1821 +13419TIP3 OH294879 6.272 3.207 7.740 -0.2204 0.1475 0.1189 +13419TIP3 H194880 6.280 3.129 7.795 0.5351 0.0220 -0.1565 +13419TIP3 H294881 6.354 3.210 7.691 0.0487 1.4662 0.5984 +13420TIP3 OH294882 6.438 0.586 8.606 -0.1248 0.1662 0.1848 +13420TIP3 H194883 6.355 0.614 8.644 -0.1608 -0.5764 0.6679 +13420TIP3 H294884 6.499 0.658 8.626 -0.0789 -0.3124 1.8796 +13421TIP3 OH294885 11.346 1.218 15.595 -0.3691 0.4229 -0.1328 +13421TIP3 H194886 11.349 1.303 15.638 -0.9174 0.4272 -0.0925 +13421TIP3 H294887 11.422 1.218 15.537 -0.1435 0.7812 0.1569 +13422TIP3 OH294888 0.282 2.996 9.788 -0.0724 -0.6427 0.2585 +13422TIP3 H194889 0.346 3.039 9.732 1.4236 -1.3146 1.3671 +13422TIP3 H294890 0.266 2.912 9.747 -0.5789 -0.3091 -0.2394 +13423TIP3 OH294891 2.963 5.316 11.645 -0.4924 -0.5225 -0.0494 +13423TIP3 H194892 3.035 5.369 11.609 -0.3074 -0.0819 0.9210 +13423TIP3 H294893 2.925 5.272 11.569 -1.8307 2.3643 -1.2197 +13424TIP3 OH294894 10.851 7.836 10.547 0.0711 -0.0112 0.5436 +13424TIP3 H194895 10.845 7.901 10.617 -1.6411 1.7273 -1.0783 +13424TIP3 H294896 10.936 7.852 10.506 0.2479 0.2794 1.0200 +13425TIP3 OH294897 2.452 4.445 11.634 0.3567 -0.5266 0.1492 +13425TIP3 H194898 2.468 4.381 11.704 1.6764 -0.6393 -0.2386 +13425TIP3 H294899 2.531 4.498 11.631 -0.5258 0.8283 0.1219 +13426TIP3 OH294900 9.418 8.691 8.301 -0.4870 -0.5675 -0.2785 +13426TIP3 H194901 9.504 8.706 8.341 -0.3645 -2.7556 0.4185 +13426TIP3 H294902 9.415 8.751 8.227 0.9951 0.6583 0.5915 +13427TIP3 OH294903 7.369 1.226 12.438 -0.0451 -0.0522 0.0882 +13427TIP3 H194904 7.406 1.225 12.527 1.3260 -3.4897 -0.3577 +13427TIP3 H294905 7.416 1.296 12.393 0.4010 0.6788 1.6067 +13428TIP3 OH294906 0.632 9.389 9.862 -0.4691 -0.4152 0.1463 +13428TIP3 H194907 0.589 9.306 9.839 -0.8156 0.0021 -0.7334 +13428TIP3 H294908 0.679 9.415 9.783 -0.6346 0.4001 0.3079 +13429TIP3 OH294909 1.310 3.268 12.093 0.5588 -0.8956 0.2899 +13429TIP3 H194910 1.259 3.266 12.174 -1.6291 1.0128 -0.9202 +13429TIP3 H294911 1.367 3.345 12.103 0.6910 -0.9885 0.2484 +13430TIP3 OH294912 1.602 0.980 8.148 -0.3159 -0.0684 -0.3312 +13430TIP3 H194913 1.645 0.984 8.233 -0.8362 0.5815 -0.0841 +13430TIP3 H294914 1.616 0.891 8.117 0.0332 -0.2538 0.3563 +13431TIP3 OH294915 7.194 3.696 14.353 0.1708 -0.5452 0.3313 +13431TIP3 H194916 7.236 3.715 14.437 -1.2605 0.7818 0.7873 +13431TIP3 H294917 7.176 3.781 14.314 0.4610 -1.1318 -1.1699 +13432TIP3 OH294918 7.781 10.449 13.257 -0.1741 0.5350 -0.0085 +13432TIP3 H194919 7.871 10.478 13.243 0.5454 -1.3531 0.4096 +13432TIP3 H294920 7.767 10.460 13.351 -0.7156 1.6827 -0.2139 +13433TIP3 OH294921 11.413 8.197 9.852 -0.1470 0.3370 0.4122 +13433TIP3 H194922 11.455 8.229 9.932 -0.7294 -1.2828 1.4159 +13433TIP3 H294923 11.337 8.254 9.841 1.5294 2.4712 -0.7055 +13434TIP3 OH294924 6.675 9.520 8.753 -0.0516 0.0534 -0.2348 +13434TIP3 H194925 6.667 9.572 8.834 -1.6489 1.7785 -1.4105 +13434TIP3 H294926 6.604 9.456 8.759 -1.3733 1.3667 -1.0052 +13435TIP3 OH294927 9.103 9.071 7.945 -0.3838 0.5086 0.1190 +13435TIP3 H194928 9.089 9.166 7.942 1.3330 0.7546 -0.8250 +13435TIP3 H294929 9.159 9.052 7.870 -0.9416 -1.3140 0.1212 +13436TIP3 OH294930 7.669 6.365 8.764 -0.1703 0.3135 0.4585 +13436TIP3 H194931 7.743 6.419 8.794 3.1563 -2.6625 -1.6218 +13436TIP3 H294932 7.653 6.305 8.836 0.0330 0.4136 0.5906 +13437TIP3 OH294933 6.984 5.424 12.602 -0.3382 0.0640 -0.4275 +13437TIP3 H194934 7.073 5.395 12.624 -0.9365 -2.6682 -1.2812 +13437TIP3 H294935 6.933 5.407 12.681 -0.6692 -1.1962 -0.8948 +13438TIP3 OH294936 0.820 5.737 13.350 -0.2337 0.4144 -0.5358 +13438TIP3 H194937 0.778 5.723 13.266 -1.3331 -0.8018 0.1830 +13438TIP3 H294938 0.833 5.832 13.355 -1.6773 0.6774 -1.3409 +13439TIP3 OH294939 3.420 5.212 8.406 0.0909 0.3590 0.0809 +13439TIP3 H194940 3.375 5.127 8.400 -0.5799 0.6127 1.3266 +13439TIP3 H294941 3.509 5.189 8.434 0.0562 0.0265 -0.0717 +13440TIP3 OH294942 0.493 0.329 10.785 0.0160 -0.7394 -0.5083 +13440TIP3 H194943 0.579 0.309 10.750 0.1461 0.4872 -0.9517 +13440TIP3 H294944 0.505 0.329 10.880 1.4256 2.8014 -0.5248 +13441TIP3 OH294945 9.680 3.426 11.180 -0.4250 -0.2741 -0.1841 +13441TIP3 H194946 9.664 3.370 11.104 -1.0978 -0.5388 0.1458 +13441TIP3 H294947 9.594 3.438 11.220 -0.1764 0.3908 0.1758 +13442TIP3 OH294948 8.028 5.994 9.424 0.7905 0.3243 0.2223 +13442TIP3 H194949 7.974 5.996 9.502 -0.0474 0.0950 -0.3453 +13442TIP3 H294950 8.030 5.902 9.398 0.9340 0.4213 -0.1176 +13443TIP3 OH294951 4.229 9.626 10.292 -0.4544 -0.1480 -0.4126 +13443TIP3 H194952 4.278 9.594 10.217 -1.6327 -0.0710 -1.2445 +13443TIP3 H294953 4.263 9.577 10.367 1.3692 0.4271 -0.8252 +13444TIP3 OH294954 4.799 9.488 9.327 0.4198 -0.4242 0.3618 +13444TIP3 H194955 4.758 9.547 9.264 2.5668 1.5141 0.6702 +13444TIP3 H294956 4.862 9.437 9.276 -1.1364 -2.3008 0.1711 +13445TIP3 OH294957 5.496 5.777 11.636 -0.2470 0.1847 -0.3509 +13445TIP3 H194958 5.436 5.815 11.700 0.3927 -0.0506 0.4121 +13445TIP3 H294959 5.466 5.687 11.625 -0.4567 0.2738 -0.5035 +13446TIP3 OH294960 8.100 8.989 9.519 0.8187 -0.6473 0.4156 +13446TIP3 H194961 8.031 8.995 9.585 0.6197 0.2989 0.1344 +13446TIP3 H294962 8.058 9.015 9.437 1.3021 -0.8884 0.0820 +13447TIP3 OH294963 4.507 8.075 11.517 0.0696 -0.0242 -0.1730 +13447TIP3 H194964 4.561 7.998 11.500 1.2529 0.7747 -0.1564 +13447TIP3 H294965 4.552 8.121 11.587 -0.1553 1.1255 -0.7561 +13448TIP3 OH294966 9.764 8.117 7.806 0.2157 -0.0989 -0.0389 +13448TIP3 H194967 9.775 8.045 7.868 1.2572 0.4325 0.4134 +13448TIP3 H294968 9.685 8.095 7.757 -0.0575 -1.0220 0.8019 +13449TIP3 OH294969 1.686 9.787 10.594 0.2126 0.1328 0.0472 +13449TIP3 H194970 1.649 9.718 10.539 -0.4130 0.1399 0.4464 +13449TIP3 H294971 1.734 9.741 10.662 -0.1946 0.0914 0.3061 +13450TIP3 OH294972 7.167 10.460 12.846 0.9016 -0.1132 -0.1896 +13450TIP3 H194973 7.231 10.420 12.787 0.5672 -1.2025 0.1631 +13450TIP3 H294974 7.095 10.485 12.789 -0.3041 -2.9613 -0.0912 +13451TIP3 OH294975 11.520 9.183 12.939 0.0146 -0.2807 0.5993 +13451TIP3 H194976 11.431 9.169 12.905 0.6694 -0.1280 -1.3130 +13451TIP3 H294977 11.575 9.130 12.881 1.2018 -0.2266 1.6524 +13452TIP3 OH294978 8.495 5.979 10.748 -0.2535 -0.3160 -0.2967 +13452TIP3 H194979 8.569 5.973 10.807 -0.5144 -0.3045 0.0361 +13452TIP3 H294980 8.484 5.890 10.714 1.1141 0.0621 -1.8479 +13453TIP3 OH294981 7.985 10.559 12.061 -0.1353 0.7423 -0.2045 +13453TIP3 H194982 7.902 10.551 12.013 -0.5543 0.5274 0.5353 +13453TIP3 H294983 7.996 10.653 12.073 -1.0934 0.7293 1.0449 +13454TIP3 OH294984 4.786 10.167 10.898 0.1449 0.0771 0.3030 +13454TIP3 H194985 4.878 10.192 10.891 0.5438 -1.4776 -0.4168 +13454TIP3 H294986 4.787 10.086 10.949 -0.9958 0.8649 1.6483 +13455TIP3 OH294987 6.443 9.042 15.631 0.0349 -0.0859 0.1575 +13455TIP3 H194988 6.362 9.049 15.581 1.2577 -1.3788 -2.2319 +13455TIP3 H294989 6.435 8.958 15.678 0.9425 -1.6311 -2.2300 +13456TIP3 OH294990 4.288 9.512 9.357 -0.4992 0.6028 -0.9619 +13456TIP3 H194991 4.351 9.518 9.286 0.2798 1.8475 -0.2027 +13456TIP3 H294992 4.326 9.564 9.428 -1.1426 -0.7628 0.4486 +13457TIP3 OH294993 4.888 5.661 12.270 0.1451 0.4428 -0.4897 +13457TIP3 H194994 4.878 5.610 12.350 1.0067 -0.8303 -1.1726 +13457TIP3 H294995 4.949 5.731 12.294 -1.0742 1.2279 0.4586 +13458TIP3 OH294996 8.839 2.435 13.995 -0.3891 -0.5440 -0.6262 +13458TIP3 H194997 8.900 2.417 13.923 -0.9935 -0.5234 -1.1538 +13458TIP3 H294998 8.871 2.382 14.067 0.1911 -0.6193 -0.9333 +13459TIP3 OH294999 8.469 9.124 10.121 -0.6158 -0.1003 -0.2381 +13459TIP3 H195000 8.376 9.129 10.143 0.0263 0.3267 2.8554 +13459TIP3 H295001 8.500 9.045 10.167 1.5792 2.7990 3.9026 +13460TIP3 OH295002 9.394 2.446 12.440 -0.2430 -0.1387 -0.4286 +13460TIP3 H195003 9.329 2.513 12.460 0.6025 -0.0870 2.6411 +13460TIP3 H295004 9.359 2.365 12.479 0.0522 -0.8774 -1.6260 +13461TIP3 OH295005 6.109 6.086 9.971 0.3899 -0.1429 -0.1729 +13461TIP3 H195006 6.194 6.065 9.932 -0.5229 -1.0812 -1.7383 +13461TIP3 H295007 6.095 6.018 10.037 0.3359 -0.6738 -0.7298 +13462TIP3 OH295008 1.010 3.833 13.415 -0.5911 0.1165 -0.0039 +13462TIP3 H195009 1.080 3.775 13.385 -0.9791 -0.2951 -0.1247 +13462TIP3 H295010 1.035 3.856 13.504 0.4374 1.1377 -0.5328 +13463TIP3 OH295011 9.010 5.878 12.155 -0.2032 0.1764 -0.6577 +13463TIP3 H195012 9.100 5.848 12.141 -0.3743 -0.3514 -0.6710 +13463TIP3 H295013 8.988 5.925 12.075 1.0715 2.9750 0.4910 +13464TIP3 OH295014 7.374 8.154 10.226 -0.0925 -0.4051 0.1007 +13464TIP3 H195015 7.291 8.127 10.265 -0.2554 0.7799 0.5983 +13464TIP3 H295016 7.439 8.140 10.295 0.4053 -2.7388 -0.7613 +13465TIP3 OH295017 8.942 8.814 7.488 -0.5504 0.1982 -0.1668 +13465TIP3 H195018 8.987 8.851 7.563 -0.0519 0.8044 -0.7456 +13465TIP3 H295019 8.850 8.835 7.502 -0.4530 0.3331 0.2597 +13466TIP3 OH295020 7.128 5.486 8.428 -0.4072 0.2480 -0.0104 +13466TIP3 H195021 7.095 5.412 8.376 -0.7222 -0.5832 1.3338 +13466TIP3 H295022 7.060 5.553 8.420 -1.0341 -0.3398 0.3308 +13467TIP3 OH295023 9.965 7.598 8.598 -0.9139 0.3020 -0.2824 +13467TIP3 H195024 9.999 7.607 8.509 -2.1283 1.6186 -0.6481 +13467TIP3 H295025 10.018 7.659 8.650 -0.4564 -0.1891 -0.1641 +13468TIP3 OH295026 4.966 5.058 8.843 0.4182 0.5490 0.3597 +13468TIP3 H195027 4.888 5.093 8.888 1.3917 2.0726 0.9588 +13468TIP3 H295028 4.982 5.121 8.772 0.8536 0.0054 -0.0233 +13469TIP3 OH295029 5.985 9.998 10.991 0.1574 0.4892 -0.0402 +13469TIP3 H195030 6.073 10.037 10.989 -0.6729 2.4907 -1.0810 +13469TIP3 H295031 6.000 9.904 10.980 2.2207 0.6201 1.1838 +13470TIP3 OH295032 8.472 4.062 12.573 -0.0588 -0.6157 -0.3899 +13470TIP3 H195033 8.517 3.980 12.596 0.2875 -0.4756 -0.5556 +13470TIP3 H295034 8.486 4.071 12.478 -1.7677 -1.3726 -0.7586 +13471TIP3 OH295035 8.147 9.640 7.561 0.5180 0.4921 -0.3611 +13471TIP3 H195036 8.119 9.561 7.515 0.4469 0.2753 0.0423 +13471TIP3 H295037 8.205 9.685 7.500 1.4588 -0.4426 -0.1879 +13472TIP3 OH295038 2.244 7.082 11.741 0.4262 0.0153 -0.9571 +13472TIP3 H195039 2.268 7.175 11.735 0.5304 0.0857 0.2711 +13472TIP3 H295040 2.290 7.040 11.668 2.0876 0.5854 -0.2805 +13473TIP3 OH295041 7.872 0.052 9.778 -0.1511 0.6164 -0.1549 +13473TIP3 H195042 7.937 0.074 9.844 -1.0640 1.4335 0.5106 +13473TIP3 H295043 7.833 -0.030 9.810 -0.9804 1.2992 0.6642 +13474TIP3 OH295044 6.274 8.016 7.223 -0.5662 -0.3159 0.0379 +13474TIP3 H195045 6.361 7.980 7.240 0.2138 0.3538 -2.1640 +13474TIP3 H295046 6.216 7.940 7.230 0.1882 -0.8180 1.3507 +13475TIP3 OH295047 9.316 3.656 3.666 0.3097 -0.1535 0.9029 +13475TIP3 H195048 9.363 3.629 3.588 -1.4878 -0.1993 -0.2249 +13475TIP3 H295049 9.378 3.642 3.738 1.2684 -2.1907 -0.2350 +13476TIP3 OH295050 4.563 1.082 9.787 -0.2481 0.1768 -0.5887 +13476TIP3 H195051 4.485 1.036 9.817 -0.4309 -0.2133 -1.6223 +13476TIP3 H295052 4.634 1.046 9.840 -0.6657 0.0074 -0.1447 +13477TIP3 OH295053 0.196 4.449 13.285 0.3023 0.0805 -0.1538 +13477TIP3 H195054 0.121 4.434 13.343 -0.5925 4.0454 0.0214 +13477TIP3 H295055 0.234 4.362 13.271 -4.6236 -2.2886 -0.7461 +13478TIP3 OH295056 7.626 7.873 8.904 -0.0681 0.3156 0.3425 +13478TIP3 H195057 7.694 7.813 8.935 0.5860 1.4747 1.2554 +13478TIP3 H295058 7.647 7.886 8.811 1.6986 1.5202 0.8478 +13479TIP3 OH295059 5.825 8.324 9.899 0.4319 -0.4989 -0.1138 +13479TIP3 H195060 5.769 8.395 9.929 -0.1133 -1.0249 0.1494 +13479TIP3 H295061 5.764 8.254 9.874 0.9342 -0.6526 -0.9455 +13480TIP3 OH295062 10.089 1.524 12.939 0.3869 -0.2464 -0.5164 +13480TIP3 H195063 10.031 1.599 12.952 2.0022 1.1463 -0.8847 +13480TIP3 H295064 10.032 1.448 12.945 -1.1481 0.9480 0.9961 +13481TIP3 OH295065 0.087 9.402 2.805 -0.1013 -0.2817 0.5221 +13481TIP3 H195066 0.175 9.388 2.771 -0.2419 -1.1510 0.4830 +13481TIP3 H295067 0.091 9.487 2.849 0.3244 0.4319 -0.8464 +13482TIP3 OH295068 7.184 3.810 9.319 -0.1911 -0.1509 -0.5275 +13482TIP3 H195069 7.127 3.751 9.368 1.5906 -1.5083 0.0078 +13482TIP3 H295070 7.200 3.765 9.236 0.8095 -0.2121 -0.3045 +13483TIP3 OH295071 7.613 7.856 9.592 0.3431 0.5796 -0.0421 +13483TIP3 H195072 7.577 7.922 9.534 -1.1445 -2.5091 -3.0234 +13483TIP3 H295073 7.706 7.851 9.568 0.7570 2.2973 1.0725 +13484TIP3 OH295074 7.727 1.985 13.365 0.0168 0.5247 0.1022 +13484TIP3 H195075 7.812 2.029 13.367 0.7727 -0.6977 -2.0534 +13484TIP3 H295076 7.748 1.892 13.362 -1.3244 0.2229 -1.7750 +13485TIP3 OH295077 8.808 9.258 7.801 0.0081 -0.2594 -0.6312 +13485TIP3 H195078 8.776 9.295 7.718 -1.2971 -1.5636 -0.7443 +13485TIP3 H295079 8.789 9.165 7.795 -2.1750 -0.1163 1.9987 +13486TIP3 OH295080 5.404 0.862 8.587 -0.1089 -0.4807 -0.6993 +13486TIP3 H195081 5.324 0.892 8.630 -0.2245 1.2353 -1.9959 +13486TIP3 H295082 5.390 0.769 8.572 -0.6912 -0.8176 1.4960 +13487TIP3 OH295083 10.588 8.446 10.786 -0.0673 0.4262 0.5082 +13487TIP3 H195084 10.502 8.421 10.820 0.3405 -0.3082 1.0444 +13487TIP3 H295085 10.576 8.535 10.754 -1.5554 -0.3808 -1.3850 +13488TIP3 OH295086 11.530 2.792 11.134 0.3657 -0.4009 0.2819 +13488TIP3 H195087 11.448 2.830 11.167 0.1138 -0.1409 -0.6131 +13488TIP3 H295088 11.598 2.852 11.165 0.0471 0.3496 -0.4341 +13489TIP3 OH295089 0.331 6.454 9.252 0.1071 0.6644 0.0807 +13489TIP3 H195090 0.387 6.407 9.314 1.9339 -0.1106 -2.0057 +13489TIP3 H295091 0.259 6.394 9.234 1.3281 -0.5302 -0.9991 +13490TIP3 OH295092 7.474 11.371 15.524 0.5070 0.2150 0.0335 +13490TIP3 H195093 7.503 11.331 15.442 -0.6742 1.0881 -0.8511 +13490TIP3 H295094 7.468 11.298 15.586 1.6561 -0.4171 -0.5614 +13491TIP3 OH295095 9.795 10.297 21.755 -0.7416 -0.0944 -0.3666 +13491TIP3 H195096 9.751 10.362 21.810 -0.8076 -0.1047 -0.4072 +13491TIP3 H295097 9.826 10.347 21.680 -0.7966 -0.1109 -0.4010 +13492TIP3 OH295098 0.422 1.844 14.201 -0.0985 0.4987 0.2238 +13492TIP3 H195099 0.466 1.925 14.227 2.8070 -0.2873 -1.7460 +13492TIP3 H295100 0.373 1.868 14.122 -0.3833 0.6190 0.4347 +13493TIP3 OH295101 0.688 0.198 7.687 -0.0166 -0.7166 -0.2479 +13493TIP3 H195102 0.701 0.292 7.698 2.4030 -1.1353 1.2195 +13493TIP3 H295103 0.757 0.172 7.625 0.3668 -1.7299 0.5814 +13494TIP3 OH295104 8.881 8.787 12.999 -0.6474 -0.1930 0.3589 +13494TIP3 H195105 8.836 8.867 12.971 0.2219 -0.2219 -1.2109 +13494TIP3 H295106 8.825 8.716 12.967 -1.1237 -0.2487 1.2590 +13495TIP3 OH295107 8.601 1.646 11.761 -0.2323 0.0354 0.0429 +13495TIP3 H195108 8.662 1.638 11.687 -0.0333 -3.1155 0.3902 +13495TIP3 H295109 8.653 1.684 11.831 0.0094 1.6188 -0.9501 +13496TIP3 OH295110 8.374 5.950 13.265 0.1936 -0.4068 0.5315 +13496TIP3 H195111 8.279 5.946 13.280 0.1486 -1.4612 0.0352 +13496TIP3 H295112 8.395 5.866 13.225 0.9996 0.6506 -1.3705 +13497TIP3 OH295113 7.825 6.705 10.297 0.6640 -0.6699 0.1869 +13497TIP3 H195114 7.785 6.627 10.258 -0.4703 0.8602 -1.9804 +13497TIP3 H295115 7.777 6.719 10.378 0.0920 -1.5839 0.0185 +13498TIP3 OH295116 0.859 7.764 7.750 -0.5157 0.1811 -0.3150 +13498TIP3 H195117 0.845 7.749 7.844 -1.0853 0.0542 -0.4195 +13498TIP3 H295118 0.952 7.746 7.737 -0.8139 -1.6614 -0.1175 +13499TIP3 OH295119 11.029 3.486 12.518 -0.1419 -0.2417 -0.3909 +13499TIP3 H195120 11.067 3.453 12.437 -1.5409 -1.7377 -0.4847 +13499TIP3 H295121 11.049 3.419 12.583 -0.6166 0.0739 0.0851 +13500TIP3 OH295122 9.218 2.847 14.690 0.1070 0.2337 -0.0958 +13500TIP3 H195123 9.145 2.785 14.690 -1.1130 1.5009 2.6274 +13500TIP3 H295124 9.232 2.869 14.782 1.6695 2.6288 -0.7915 +13501TIP3 OH295125 0.873 4.166 12.678 0.3726 0.0938 0.2277 +13501TIP3 H195126 0.950 4.215 12.705 0.5974 -0.8520 1.3658 +13501TIP3 H295127 0.804 4.232 12.668 1.1489 0.8580 -0.1390 +13502TIP3 OH295128 9.824 8.398 11.257 0.2415 0.5872 0.1654 +13502TIP3 H195129 9.877 8.374 11.181 -1.1551 0.2975 -0.7624 +13502TIP3 H295130 9.886 8.402 11.330 1.2258 -1.7129 -0.4619 +13503TIP3 OH295131 10.133 11.410 11.540 -0.7105 0.3183 -0.0971 +13503TIP3 H195132 10.189 11.388 11.614 -0.3021 0.2469 -0.4215 +13503TIP3 H295133 10.057 11.453 11.578 0.5747 2.4506 0.1732 +13504TIP3 OH295134 2.919 4.316 13.513 0.1981 0.2699 -0.1434 +13504TIP3 H195135 2.881 4.392 13.557 1.5264 1.8472 -1.5496 +13504TIP3 H295136 3.006 4.345 13.487 2.1102 -2.8006 2.0359 +13505TIP3 OH295137 11.459 5.623 8.543 0.2715 -0.2620 0.1954 +13505TIP3 H195138 11.505 5.547 8.506 -0.7041 -1.0610 0.5864 +13505TIP3 H295139 11.427 5.593 8.627 -1.2676 0.1556 -0.2178 +13506TIP3 OH295140 4.123 6.329 10.306 0.7334 -0.6617 0.1792 +13506TIP3 H195141 4.052 6.299 10.249 -0.6440 -0.4712 1.7429 +13506TIP3 H295142 4.185 6.256 10.306 0.0092 -1.2923 -0.3380 +13507TIP3 OH295143 5.737 2.278 12.462 -0.4684 0.4431 0.1459 +13507TIP3 H195144 5.710 2.216 12.394 1.2641 1.0241 -1.1478 +13507TIP3 H295145 5.669 2.344 12.462 -1.9723 -1.0366 1.0348 +13508TIP3 OH295146 9.673 11.488 10.346 -0.3383 -0.7259 0.0721 +13508TIP3 H195147 9.579 11.479 10.331 -0.2403 -1.7296 -0.0482 +13508TIP3 H295148 9.713 11.428 10.283 0.5507 1.7579 -1.8733 +13509TIP3 OH295149 6.909 8.534 11.356 0.3906 -0.3940 -0.0661 +13509TIP3 H195150 6.897 8.628 11.342 0.0143 -0.4899 -0.4243 +13509TIP3 H295151 6.866 8.493 11.281 3.0810 -0.7856 -1.5170 +13510TIP3 OH295152 5.872 0.763 9.542 0.0648 0.3572 0.0422 +13510TIP3 H195153 5.900 0.813 9.619 -0.6175 0.4604 0.2265 +13510TIP3 H295154 5.947 0.767 9.483 1.7344 -2.0577 1.7952 +13511TIP3 OH295155 10.240 8.026 8.833 0.4659 0.2709 0.4422 +13511TIP3 H195156 10.324 7.983 8.814 -0.1487 -0.6666 -0.2185 +13511TIP3 H295157 10.174 7.966 8.798 -0.5962 0.0468 2.6398 +13512TIP3 OH295158 0.004 7.704 10.793 0.4515 0.1934 0.1347 +13512TIP3 H195159 -0.050 7.706 10.871 1.4587 1.5340 0.8527 +13512TIP3 H295160 0.080 7.651 10.817 0.0157 -0.7433 -0.4924 +13513TIP3 OH295161 2.013 5.989 11.604 0.0208 0.0138 -0.1078 +13513TIP3 H195162 1.971 6.060 11.652 -0.7735 0.8992 -2.0271 +13513TIP3 H295163 2.060 5.939 11.671 -2.7464 -0.0998 1.9152 +13514TIP3 OH295164 9.804 2.700 8.502 0.2684 -0.2041 -0.4474 +13514TIP3 H195165 9.802 2.621 8.555 1.7845 -0.0258 -0.0829 +13514TIP3 H295166 9.857 2.676 8.425 2.0102 0.8249 0.3642 +13515TIP3 OH295167 1.690 2.324 13.897 0.1339 0.3521 -0.8743 +13515TIP3 H195168 1.691 2.245 13.951 -1.0239 0.1195 -1.1648 +13515TIP3 H295169 1.762 2.312 13.835 0.9895 0.2719 0.0974 +13516TIP3 OH295170 3.678 10.389 11.986 -0.1492 -0.1379 0.2998 +13516TIP3 H195171 3.772 10.405 11.986 -0.0957 0.0165 -2.3504 +13516TIP3 H295172 3.668 10.305 11.942 -1.2326 -0.7426 1.6111 +13517TIP3 OH295173 0.067 8.842 8.988 -0.0229 0.5298 0.2116 +13517TIP3 H195174 0.085 8.766 9.042 -0.2871 -0.9381 -1.6809 +13517TIP3 H295175 0.149 8.893 8.990 -0.0478 0.5554 1.9646 +13518TIP3 OH295176 6.798 10.165 12.471 -0.0854 -0.2901 -0.2830 +13518TIP3 H195177 6.817 10.241 12.527 -0.2639 -1.0179 0.7969 +13518TIP3 H295178 6.882 10.120 12.461 -0.2436 -0.7254 0.2774 +13519TIP3 OH295179 5.683 2.895 13.372 0.7618 -0.5910 -0.5454 +13519TIP3 H195180 5.703 2.853 13.456 -0.0872 0.1761 0.0726 +13519TIP3 H295181 5.741 2.853 13.309 1.2067 -1.3957 0.3753 +13520TIP3 OH295182 4.336 6.805 9.607 -0.3133 0.0549 0.0026 +13520TIP3 H195183 4.345 6.717 9.572 0.3284 0.6325 -1.3733 +13520TIP3 H295184 4.268 6.846 9.553 1.5979 1.3763 -1.5450 +13521TIP3 OH295185 9.883 5.191 12.697 -0.2050 0.2677 0.0002 +13521TIP3 H195186 9.829 5.221 12.624 -0.5850 0.6253 0.4187 +13521TIP3 H295187 9.941 5.266 12.716 0.6660 -0.2251 -0.6510 +13522TIP3 OH295188 10.519 9.662 12.710 -0.4797 0.1705 0.1452 +13522TIP3 H195189 10.595 9.715 12.732 -1.3736 1.1685 0.8912 +13522TIP3 H295190 10.507 9.604 12.785 -1.2764 0.9820 0.6610 +13523TIP3 OH295191 5.484 3.723 8.571 0.3304 0.1756 -0.0963 +13523TIP3 H195192 5.444 3.807 8.547 1.9348 1.1440 0.4592 +13523TIP3 H295193 5.548 3.707 8.502 0.2411 -0.4481 -0.0355 +13524TIP3 OH295194 10.571 9.838 12.035 -0.1405 -0.3632 -0.1194 +13524TIP3 H195195 10.615 9.885 12.105 -1.2066 -0.0512 0.3604 +13524TIP3 H295196 10.620 9.861 11.956 -0.0812 0.8037 0.2466 +13525TIP3 OH295197 0.300 5.480 8.001 -0.3086 -0.2733 -0.1768 +13525TIP3 H195198 0.273 5.390 7.980 -1.0579 -0.0385 -0.2714 +13525TIP3 H295199 0.218 5.530 7.999 0.1420 0.4667 -0.3999 +13526TIP3 OH295200 2.358 1.282 10.395 -0.0141 0.3577 0.0218 +13526TIP3 H195201 2.298 1.292 10.321 -0.8561 -0.8157 0.5124 +13526TIP3 H295202 2.388 1.371 10.414 -0.0109 0.7135 -1.5251 +13527TIP3 OH295203 6.124 6.200 11.510 0.0973 0.3862 0.1684 +13527TIP3 H195204 6.122 6.276 11.569 -0.0387 -0.0215 0.6978 +13527TIP3 H295205 6.038 6.159 11.521 0.4332 -0.2549 0.4368 +13528TIP3 OH295206 10.212 5.630 13.369 0.3518 0.1631 0.0293 +13528TIP3 H195207 10.271 5.556 13.352 -0.2122 0.1430 -2.1001 +13528TIP3 H295208 10.259 5.684 13.432 1.3195 -1.3661 0.6920 +13529TIP3 OH295209 5.957 8.451 8.967 0.2421 -0.3915 -0.1093 +13529TIP3 H195210 6.004 8.374 8.937 -1.3062 -0.6559 -2.1106 +13529TIP3 H295211 5.878 8.416 9.009 -0.2315 0.0458 -0.6045 +13530TIP3 OH295212 4.674 4.893 8.816 0.0877 0.7480 0.7886 +13530TIP3 H195213 4.722 4.969 8.849 1.7302 0.1693 -0.1478 +13530TIP3 H295214 4.672 4.832 8.890 0.2586 1.0148 1.0146 +13531TIP3 OH295215 4.658 4.358 10.730 -0.8758 0.0531 0.1506 +13531TIP3 H195216 4.748 4.358 10.764 -1.7911 -0.3298 2.8457 +13531TIP3 H295217 4.658 4.425 10.662 1.8080 -1.0504 -1.0951 +13532TIP3 OH295218 8.050 10.597 7.652 0.4710 0.0807 -0.0311 +13532TIP3 H195219 7.962 10.560 7.660 0.2140 0.7577 0.3713 +13532TIP3 H295220 8.056 10.626 7.561 0.1658 0.3103 0.0205 +13533TIP3 OH295221 1.513 5.129 8.104 0.2507 -0.2694 0.3462 +13533TIP3 H195222 1.447 5.139 8.036 1.1309 1.6719 -0.3006 +13533TIP3 H295223 1.478 5.061 8.162 -3.5514 2.3679 1.4914 +13534TIP3 OH295224 9.359 2.666 9.839 0.2151 0.0723 -0.6417 +13534TIP3 H195225 9.417 2.703 9.905 1.2006 -0.6360 -1.0890 +13534TIP3 H295226 9.354 2.572 9.860 -0.4400 0.0490 -0.8548 +13535TIP3 OH295227 5.071 8.676 12.382 0.0746 -0.0241 0.1490 +13535TIP3 H195228 5.036 8.639 12.301 0.6114 0.6821 -0.4148 +13535TIP3 H295229 5.161 8.700 12.360 0.4030 -0.3450 1.1195 +13536TIP3 OH295230 10.179 3.436 11.930 -0.0388 0.7168 0.1342 +13536TIP3 H195231 10.182 3.485 12.012 0.8182 -0.2737 0.7240 +13536TIP3 H295232 10.242 3.365 11.943 -0.8378 -0.2135 -0.8893 +13537TIP3 OH295233 6.345 4.423 12.271 0.0909 -0.3594 -0.0982 +13537TIP3 H195234 6.282 4.396 12.337 0.1389 0.0456 0.1170 +13537TIP3 H295235 6.296 4.479 12.211 0.1000 -0.5493 -0.2879 +13538TIP3 OH295236 8.227 2.002 9.327 0.2149 -0.1221 0.1951 +13538TIP3 H195237 8.213 1.907 9.324 -1.7635 0.1313 0.2722 +13538TIP3 H295238 8.322 2.012 9.323 0.4224 -2.0574 -1.0986 +13539TIP3 OH295239 5.250 11.330 8.262 -0.2547 0.2628 0.3202 +13539TIP3 H195240 5.156 11.328 8.281 -0.0371 -3.5716 1.8720 +13539TIP3 H295241 5.289 11.378 8.336 -0.8478 0.7714 0.3106 +13540TIP3 OH295242 7.458 0.641 9.303 0.4092 0.0657 -0.0223 +13540TIP3 H195243 7.472 0.729 9.269 2.0901 -0.2787 -0.3130 +13540TIP3 H295244 7.545 0.600 9.300 -0.0092 -1.0512 1.6518 +13541TIP3 OH295245 10.197 6.938 7.673 -0.2255 -0.0439 -0.1136 +13541TIP3 H195246 10.157 7.009 7.622 0.1165 0.4041 0.2369 +13541TIP3 H295247 10.159 6.858 7.636 1.4669 0.1054 -2.4449 +13542TIP3 OH295248 7.079 7.091 14.817 -0.1803 0.0720 -0.4850 +13542TIP3 H195249 7.038 7.011 14.784 1.9861 -1.3732 0.0796 +13542TIP3 H295250 7.047 7.099 14.907 0.5261 -0.8989 -0.1276 +13543TIP3 OH295251 9.739 3.338 8.341 0.3240 0.2352 0.1432 +13543TIP3 H195252 9.780 3.252 8.333 -0.1971 -0.1533 1.3017 +13543TIP3 H295253 9.803 3.399 8.306 0.8901 -0.5841 -0.2849 +13544TIP3 OH295254 1.954 8.753 9.950 -0.2901 0.0628 0.0076 +13544TIP3 H195255 2.010 8.745 10.027 2.0753 -0.5853 -1.6612 +13544TIP3 H295256 1.955 8.846 9.929 -0.4207 0.1533 0.3957 +13545TIP3 OH295257 2.332 4.843 11.334 0.5677 0.1310 -0.5875 +13545TIP3 H195258 2.375 4.785 11.397 1.2728 0.7844 -0.4622 +13545TIP3 H295259 2.402 4.900 11.302 -0.1674 1.0695 -0.5402 +13546TIP3 OH295260 3.088 0.678 10.529 0.4146 -0.6352 0.3525 +13546TIP3 H195261 3.107 0.667 10.436 1.0650 -0.0357 0.4024 +13546TIP3 H295262 2.995 0.659 10.538 -0.5815 2.7789 -1.0449 +13547TIP3 OH295263 8.703 6.234 15.232 -0.0520 0.0777 -0.4205 +13547TIP3 H195264 8.769 6.168 15.210 0.3641 0.5639 -0.6475 +13547TIP3 H295265 8.747 6.289 15.297 -0.5435 -0.1106 0.0776 +13548TIP3 OH295266 0.393 2.619 10.320 0.6752 0.5300 -0.1514 +13548TIP3 H195267 0.354 2.706 10.309 -0.5920 0.1769 1.3038 +13548TIP3 H295268 0.442 2.626 10.402 2.3668 0.4641 -1.1042 +13549TIP3 OH295269 10.965 7.732 14.152 -0.0766 -0.2400 -0.1030 +13549TIP3 H195270 11.017 7.761 14.077 -1.1109 0.1261 -0.6989 +13549TIP3 H295271 10.875 7.755 14.129 -0.3566 0.3902 1.4872 +13550TIP3 OH295272 2.134 3.595 8.176 -0.2049 0.0546 0.0587 +13550TIP3 H195273 2.135 3.544 8.095 -1.7099 0.7952 -0.4593 +13550TIP3 H295274 2.185 3.542 8.237 1.1301 -0.4246 -1.4102 +13551TIP3 OH295275 2.925 6.595 14.181 0.3301 0.2252 -0.2825 +13551TIP3 H195276 2.903 6.609 14.273 -0.3347 1.0719 -0.5607 +13551TIP3 H295277 2.996 6.531 14.183 -0.4227 -0.6132 0.7673 +13552TIP3 OH295278 7.546 7.919 8.556 -1.0873 -0.0931 0.2277 +13552TIP3 H195279 7.579 7.990 8.501 1.3301 -2.5973 -1.8165 +13552TIP3 H295280 7.451 7.919 8.541 -0.9532 1.7373 -0.8410 +13553TIP3 OH295281 1.969 5.522 13.497 0.0931 -0.2418 0.1335 +13553TIP3 H195282 1.987 5.532 13.404 -0.5008 -1.3172 -0.1151 +13553TIP3 H295283 2.048 5.480 13.532 0.4257 0.4130 0.1689 +13554TIP3 OH295284 10.527 6.258 15.224 0.0839 0.2320 -0.6664 +13554TIP3 H195285 10.531 6.351 15.247 0.7845 0.1137 -0.2866 +13554TIP3 H295286 10.541 6.212 15.307 0.8086 -0.2111 -1.0253 +13555TIP3 OH295287 6.766 3.031 12.836 0.1866 -0.3109 0.1065 +13555TIP3 H195288 6.761 3.070 12.923 1.1752 2.7957 -1.1083 +13555TIP3 H295289 6.676 3.036 12.803 0.4445 2.3032 -0.4546 +13556TIP3 OH295290 0.050 4.859 14.471 -0.5244 -0.4921 -0.4543 +13556TIP3 H195291 0.095 4.818 14.397 -2.3443 1.1751 -2.6252 +13556TIP3 H295292 -0.013 4.793 14.500 -0.3723 -0.8616 -0.9443 +13557TIP3 OH295293 6.840 10.283 9.760 0.1079 -0.3325 -0.0649 +13557TIP3 H195294 6.801 10.320 9.840 1.2047 2.2206 -0.6219 +13557TIP3 H295295 6.820 10.346 9.692 2.5000 -0.4964 -1.0020 +13558TIP3 OH295296 9.849 10.036 10.004 0.0918 -0.6165 -0.1484 +13558TIP3 H195297 9.838 10.078 10.089 2.4119 -1.0133 0.4131 +13558TIP3 H295298 9.920 10.085 9.962 -1.1981 -0.2219 -2.0457 +13559TIP3 OH295299 10.930 5.769 9.418 0.0159 -0.0206 -0.4079 +13559TIP3 H195300 11.023 5.750 9.407 -0.3301 -2.9830 0.8681 +13559TIP3 H295301 10.920 5.785 9.511 -0.5452 1.9908 -0.7741 +13560TIP3 OH295302 7.707 7.489 14.822 -0.0645 0.0786 -0.0959 +13560TIP3 H195303 7.754 7.573 14.829 1.7114 -0.9270 0.7025 +13560TIP3 H295304 7.773 7.427 14.792 -1.0947 -1.2489 0.2828 +13561TIP3 OH295305 9.814 9.705 7.843 0.5635 -0.1573 0.1510 +13561TIP3 H195306 9.894 9.702 7.791 0.5827 -0.5678 0.1944 +13561TIP3 H295307 9.844 9.731 7.931 0.6445 -0.2666 0.1563 +13562TIP3 OH295308 9.118 3.754 12.364 -0.3927 -0.2711 0.0627 +13562TIP3 H195309 9.037 3.744 12.314 -0.7980 0.0983 0.6323 +13562TIP3 H295310 9.136 3.666 12.399 -1.7096 0.0568 1.6764 +13563TIP3 OH295311 5.462 0.487 14.594 0.3586 0.2641 -0.9121 +13563TIP3 H195312 5.436 0.526 14.677 0.8522 -0.3602 -0.4581 +13563TIP3 H295313 5.548 0.448 14.612 -0.0390 -0.8628 -1.4103 +13564TIP3 OH295314 9.514 10.253 8.938 -0.3685 -0.6377 -0.8280 +13564TIP3 H195315 9.442 10.212 8.986 -0.9499 -1.0433 -2.0037 +13564TIP3 H295316 9.561 10.304 9.004 -0.4870 -2.0297 0.3930 +13565TIP3 OH295317 4.310 7.188 11.364 -0.0736 0.3121 -0.1870 +13565TIP3 H195318 4.332 7.097 11.381 -0.0151 0.1553 -1.0474 +13565TIP3 H295319 4.260 7.216 11.441 -1.6745 -0.9891 -0.6974 +13566TIP3 OH295320 3.434 8.784 7.436 0.3266 0.1445 0.7429 +13566TIP3 H195321 3.339 8.778 7.451 -0.0528 3.0984 0.0917 +13566TIP3 H295322 3.462 8.693 7.425 -2.4987 -0.7952 0.4711 +13567TIP3 OH295323 2.296 8.899 9.184 0.3636 -0.6263 0.4779 +13567TIP3 H195324 2.325 8.895 9.093 -1.1426 0.5054 -0.1015 +13567TIP3 H295325 2.247 8.817 9.197 0.5881 -0.7939 0.2862 +13568TIP3 OH295326 0.583 4.670 13.806 -0.0534 -0.2228 -0.3745 +13568TIP3 H195327 0.503 4.723 13.808 0.3313 0.3624 -0.2535 +13568TIP3 H295328 0.588 4.631 13.893 0.2655 0.4649 -0.0784 +13569TIP3 OH295329 0.198 8.233 10.586 -0.5803 -0.3148 -0.1518 +13569TIP3 H195330 0.147 8.303 10.545 0.4706 -0.4297 -1.7498 +13569TIP3 H295331 0.231 8.273 10.667 1.6312 1.8257 -1.9407 +13570TIP3 OH295332 0.639 7.422 8.049 -0.1545 0.1197 -0.4963 +13570TIP3 H195333 0.610 7.373 8.125 -0.0788 -1.2099 -1.2998 +13570TIP3 H295334 0.559 7.458 8.012 -0.2139 0.5940 0.0740 +13571TIP3 OH295335 10.808 0.821 7.780 0.0486 0.0511 0.5216 +13571TIP3 H195336 10.718 0.796 7.759 0.9479 -1.2950 -2.1807 +13571TIP3 H295337 10.843 0.857 7.699 1.5384 1.9997 1.9412 +13572TIP3 OH295338 4.556 9.853 8.911 -0.0212 -0.4992 0.5644 +13572TIP3 H195339 4.648 9.851 8.882 -0.8072 -1.9182 -2.1825 +13572TIP3 H295340 4.521 9.935 8.877 -0.2105 -0.8099 -0.0023 +13573TIP3 OH295341 11.284 4.857 10.175 0.5280 -0.4062 0.1076 +13573TIP3 H195342 11.212 4.834 10.235 1.2173 -0.4439 0.9339 +13573TIP3 H295343 11.322 4.936 10.212 0.3286 0.1512 -0.8536 +13574TIP3 OH295344 6.246 8.677 12.415 -0.1856 0.2949 0.1660 +13574TIP3 H195345 6.291 8.595 12.396 -1.4630 0.1461 -2.6762 +13574TIP3 H295346 6.315 8.743 12.413 0.9206 -0.6096 2.8366 +13575TIP3 OH295347 9.892 9.704 15.186 -0.5215 0.1363 0.2148 +13575TIP3 H195348 9.946 9.700 15.265 -1.7762 -1.4554 1.0486 +13575TIP3 H295349 9.863 9.614 15.173 0.5773 0.1133 -2.7690 +13576TIP3 OH295350 11.319 8.644 10.125 0.0814 -0.6860 -0.3110 +13576TIP3 H195351 11.333 8.579 10.193 0.2238 0.0342 0.3676 +13576TIP3 H295352 11.224 8.656 10.123 -0.0468 -1.7593 -1.2601 +13577TIP3 OH295353 2.679 3.885 11.164 0.4223 0.3041 -0.1209 +13577TIP3 H195354 2.763 3.841 11.173 1.2739 1.7149 -0.8331 +13577TIP3 H295355 2.614 3.815 11.167 1.7282 -1.0419 -1.5910 +13578TIP3 OH295356 9.556 5.091 13.413 -0.0493 -0.6300 -0.2248 +13578TIP3 H195357 9.643 5.099 13.454 0.2631 2.5393 -1.2387 +13578TIP3 H295358 9.575 5.066 13.323 -0.3401 -1.6015 -0.0273 +13579TIP3 OH295359 4.858 0.106 14.648 0.2012 -0.3728 -0.3333 +13579TIP3 H195360 4.915 0.053 14.704 0.2237 0.6287 0.6384 +13579TIP3 H295361 4.914 0.178 14.619 -0.3725 0.2656 0.1037 +13580TIP3 OH295362 6.267 2.083 11.324 -0.7655 -0.0914 -0.1872 +13580TIP3 H195363 6.337 2.018 11.326 -1.0730 -0.4405 -0.5905 +13580TIP3 H295364 6.309 2.164 11.296 -0.0841 0.2720 1.7268 +13581TIP3 OH295365 10.368 9.229 13.498 -0.3295 -0.4586 0.2438 +13581TIP3 H195366 10.291 9.182 13.466 -0.6178 0.4272 -0.3958 +13581TIP3 H295367 10.390 9.185 13.580 -0.1768 -2.1390 -0.6459 +13582TIP3 OH295368 1.483 9.465 12.436 -0.3028 0.3021 0.1490 +13582TIP3 H195369 1.523 9.544 12.472 1.2176 -0.6657 0.6946 +13582TIP3 H295370 1.535 9.445 12.358 -1.0371 0.1481 -0.3099 +13583TIP3 OH295371 10.869 3.391 9.283 0.3420 0.5295 0.2081 +13583TIP3 H195372 10.862 3.307 9.328 -1.6827 0.5230 -0.0015 +13583TIP3 H295373 10.803 3.386 9.214 -1.0170 2.8655 1.2123 +13584TIP3 OH295374 8.011 6.620 10.635 -0.2371 -0.0554 -0.6952 +13584TIP3 H195375 8.066 6.696 10.653 0.5410 -1.0924 1.6391 +13584TIP3 H295376 8.042 6.588 10.550 1.4924 0.5024 -0.3155 +13585TIP3 OH295377 10.317 10.532 13.746 -0.6652 -0.6040 0.1513 +13585TIP3 H195378 10.274 10.447 13.757 0.2887 -1.3043 -1.2871 +13585TIP3 H295379 10.394 10.514 13.692 -1.0558 1.3472 -1.1773 +13586TIP3 OH295380 9.802 8.114 14.599 -0.1564 0.2578 -0.1302 +13586TIP3 H195381 9.811 8.048 14.668 -1.1146 -0.0742 -0.3149 +13586TIP3 H295382 9.868 8.089 14.534 -1.2866 -1.2648 -0.7701 +13587TIP3 OH295383 11.447 8.000 7.921 0.9260 0.2102 0.0210 +13587TIP3 H195384 11.485 8.079 7.960 1.0061 0.0319 0.3051 +13587TIP3 H295385 11.412 8.030 7.837 -1.8364 1.2603 1.4285 +13588TIP3 OH295386 6.734 2.733 8.116 0.0816 -0.2763 -0.1132 +13588TIP3 H195387 6.751 2.639 8.102 2.0372 0.0787 -0.4538 +13588TIP3 H295388 6.723 2.769 8.029 0.6822 0.0227 -0.0704 +13589TIP3 OH295389 9.751 8.006 7.499 -0.1343 -0.7168 0.0637 +13589TIP3 H195390 9.800 8.069 7.446 -0.5921 -0.2821 0.1469 +13589TIP3 H295391 9.816 7.967 7.557 0.5081 -1.7057 -1.2868 +13590TIP3 OH295392 9.004 5.970 8.294 -0.1701 0.2221 0.3129 +13590TIP3 H195393 8.946 5.900 8.325 -1.3425 1.3477 0.7449 +13590TIP3 H295394 8.969 5.994 8.208 -0.6972 1.2555 0.7967 +13591TIP3 OH295395 9.435 8.432 9.616 -0.1908 -0.2334 0.2158 +13591TIP3 H195396 9.476 8.353 9.650 0.6233 -0.1106 -0.4369 +13591TIP3 H295397 9.347 8.432 9.653 0.4482 -0.4114 1.8155 +13592TIP3 OH295398 6.802 4.039 9.990 -0.0732 -0.0320 -0.3062 +13592TIP3 H195399 6.859 4.001 10.058 1.0850 -0.7305 -1.6033 +13592TIP3 H295400 6.770 4.120 10.029 -0.2833 -0.9037 1.4651 +13593TIP3 OH295401 2.287 0.737 15.075 -0.3423 0.2968 0.1605 +13593TIP3 H195402 2.202 0.693 15.071 0.2204 -0.8898 0.8259 +13593TIP3 H295403 2.266 0.829 15.061 -1.8409 0.1346 1.0552 +13594TIP3 OH295404 11.107 7.302 9.821 -0.4509 0.5232 0.4083 +13594TIP3 H195405 11.169 7.252 9.873 -0.0024 1.2852 0.6285 +13594TIP3 H295406 11.021 7.271 9.848 -0.1740 -0.4446 0.2030 +13595TIP3 OH295407 3.329 9.519 14.290 0.0212 0.5301 0.1320 +13595TIP3 H195408 3.250 9.529 14.344 -2.1313 2.9661 -3.1172 +13595TIP3 H295409 3.377 9.600 14.304 -0.1932 0.8660 -1.0053 +13596TIP3 OH295410 9.857 10.555 7.892 -0.4138 0.1382 -0.5368 +13596TIP3 H195411 9.884 10.465 7.873 0.1163 0.0805 0.4056 +13596TIP3 H295412 9.902 10.608 7.827 -0.0157 -0.1930 -0.5354 +13597TIP3 OH295413 8.324 1.713 13.326 0.4853 -0.4553 0.5786 +13597TIP3 H195414 8.327 1.639 13.388 -1.7070 -1.3263 -0.2684 +13597TIP3 H295415 8.358 1.676 13.244 -0.7894 -0.6029 0.1025 +13598TIP3 OH295416 2.362 10.417 10.732 -0.7133 0.4432 0.0298 +13598TIP3 H195417 2.451 10.445 10.712 -1.2438 2.3598 0.1459 +13598TIP3 H295418 2.341 10.353 10.663 1.1268 -0.9717 0.7107 +13599TIP3 OH295419 7.220 0.810 12.307 0.0871 -0.1055 -0.0348 +13599TIP3 H195420 7.228 0.841 12.397 1.2657 -1.1864 0.2490 +13599TIP3 H295421 7.207 0.890 12.256 1.3886 0.7235 0.8606 +13600TIP3 OH295422 5.199 5.647 8.926 -0.2973 0.4618 -0.2883 +13600TIP3 H195423 5.135 5.701 8.973 0.8873 0.9545 0.8317 +13600TIP3 H295424 5.222 5.578 8.989 -0.3523 -0.2045 -0.9899 +13601TIP3 OH295425 0.146 2.648 8.275 -0.6352 0.0680 0.0341 +13601TIP3 H195426 0.081 2.683 8.335 -1.7154 -1.6313 -0.0685 +13601TIP3 H295427 0.096 2.626 8.196 -0.0086 -1.4965 0.0364 +13602TIP3 OH295428 7.536 2.978 14.141 0.5201 0.4106 -0.3130 +13602TIP3 H195429 7.540 2.918 14.066 -0.4684 0.9142 -0.7807 +13602TIP3 H295430 7.628 2.989 14.167 0.6978 -1.6307 0.0609 +13603TIP3 OH295431 7.892 3.790 13.572 0.5911 -0.1546 0.3403 +13603TIP3 H195432 7.889 3.701 13.536 -0.9498 -0.2565 0.6367 +13603TIP3 H295433 7.965 3.832 13.526 0.5105 -1.1720 -0.7756 +13604TIP3 OH295434 10.393 4.280 8.405 0.3239 -0.0067 0.1000 +13604TIP3 H195435 10.465 4.285 8.342 0.4676 1.4885 0.3511 +13604TIP3 H295436 10.413 4.202 8.458 1.7468 0.3635 0.1445 +13605TIP3 OH295437 3.343 5.710 9.472 -0.0611 0.2019 0.6592 +13605TIP3 H195438 3.395 5.725 9.393 -1.0900 2.1910 0.3071 +13605TIP3 H295439 3.265 5.664 9.441 0.7587 -1.4844 0.9756 +13606TIP3 OH295440 0.894 9.248 11.148 -0.1742 -0.2144 0.0492 +13606TIP3 H195441 0.953 9.236 11.073 0.8528 0.0308 0.7874 +13606TIP3 H295442 0.876 9.342 11.150 -0.1113 -0.2047 0.1751 +13607TIP3 OH295443 5.485 5.650 12.526 -0.0595 -0.1690 0.2155 +13607TIP3 H195444 5.540 5.694 12.461 -0.3477 -0.2363 -0.0710 +13607TIP3 H295445 5.515 5.686 12.610 -1.0369 1.4414 -0.0744 +13608TIP3 OH295446 6.472 7.070 14.817 0.2299 -0.4889 -0.2228 +13608TIP3 H195447 6.390 7.060 14.864 1.2381 -0.7690 1.5581 +13608TIP3 H295448 6.452 7.040 14.728 -1.8049 0.3211 -0.0930 +13609TIP3 OH295449 8.710 0.757 11.825 -0.1562 -0.5059 -0.1395 +13609TIP3 H195450 8.654 0.726 11.896 -0.5807 0.4022 -0.0731 +13609TIP3 H295451 8.714 0.682 11.765 -2.3340 -0.2527 -0.6878 +13610TIP3 OH295452 11.159 8.342 14.531 0.4982 0.0727 0.1560 +13610TIP3 H195453 11.149 8.250 14.554 0.9152 0.2695 1.1998 +13610TIP3 H295454 11.162 8.387 14.616 2.4401 0.8093 -0.2675 +13611TIP3 OH295455 10.196 6.393 9.370 0.3675 0.8278 0.3147 +13611TIP3 H195456 10.130 6.385 9.439 0.7436 -0.1878 0.5749 +13611TIP3 H295457 10.150 6.368 9.289 0.5386 -0.4052 0.5711 +13612TIP3 OH295458 11.392 4.205 9.063 0.0954 0.0660 -0.0260 +13612TIP3 H195459 11.388 4.158 8.979 1.2334 -1.1712 0.5778 +13612TIP3 H295460 11.387 4.136 9.129 -2.1444 1.1129 1.0119 +13613TIP3 OH295461 7.715 4.606 7.987 0.0802 0.0374 -0.4845 +13613TIP3 H195462 7.804 4.618 8.019 -1.1132 1.1481 2.9170 +13613TIP3 H295463 7.689 4.692 7.955 0.1827 -0.2544 -1.3596 +13614TIP3 OH295464 9.142 3.104 10.059 0.2540 -0.0984 -0.0244 +13614TIP3 H195465 9.119 3.017 10.091 -0.4971 0.3633 0.7220 +13614TIP3 H295466 9.059 3.141 10.028 0.1606 1.1211 1.5562 +13615TIP3 OH295467 3.910 11.062 12.766 0.4666 0.5018 -0.2517 +13615TIP3 H195468 3.815 11.066 12.753 0.1314 -1.1510 1.3216 +13615TIP3 H295469 3.921 11.043 12.859 2.3845 1.0779 -0.3074 +13616TIP3 OH295470 10.614 6.764 10.221 -0.0710 0.3065 0.7818 +13616TIP3 H195471 10.640 6.844 10.175 2.6045 -1.1292 -0.3912 +13616TIP3 H295472 10.592 6.794 10.309 -0.7447 2.5073 -0.0571 +13617TIP3 OH295473 10.453 11.364 14.090 0.1542 -0.5157 0.2471 +13617TIP3 H195474 10.428 11.337 14.179 -0.6992 0.5266 0.3402 +13617TIP3 H295475 10.387 11.324 14.034 0.3714 -0.7055 0.1221 +13618TIP3 OH295476 3.079 5.690 12.220 0.2380 -0.0586 0.1278 +13618TIP3 H195477 3.155 5.738 12.253 0.0786 -0.2628 0.8047 +13618TIP3 H295478 3.078 5.609 12.270 -0.7038 0.1505 0.4650 +13619TIP3 OH295479 4.485 4.990 10.903 0.3338 -0.7601 0.3498 +13619TIP3 H195480 4.465 5.083 10.896 1.9249 -0.3931 0.1558 +13619TIP3 H295481 4.432 4.949 10.835 0.3262 0.1430 -0.2104 +13620TIP3 OH295482 3.895 0.205 12.136 0.3047 0.9291 0.3434 +13620TIP3 H195483 3.818 0.238 12.090 0.6385 0.9419 -0.2098 +13620TIP3 H295484 3.967 0.215 12.074 0.6272 0.2606 0.5946 +13621TIP3 OH295485 5.353 1.918 14.144 -0.0668 -0.2616 0.0935 +13621TIP3 H195486 5.387 1.829 14.158 -0.8899 -0.7003 -0.6297 +13621TIP3 H295487 5.321 1.917 14.054 -0.2526 0.7213 0.1459 +13622TIP3 OH295488 9.800 4.051 8.673 -0.0022 -0.0717 0.6974 +13622TIP3 H195489 9.780 4.095 8.756 -0.5355 0.7346 0.1528 +13622TIP3 H295490 9.717 4.050 8.625 -0.0420 -1.8114 0.7318 +13623TIP3 OH295491 5.008 0.633 11.363 0.5014 -0.0736 -0.2759 +13623TIP3 H195492 5.066 0.628 11.440 0.1667 -0.0885 -0.0235 +13623TIP3 H295493 5.027 0.719 11.325 -0.0239 0.3451 0.3771 +13624TIP3 OH295494 8.209 2.593 11.054 0.2754 -0.1418 0.0445 +13624TIP3 H195495 8.250 2.516 11.095 1.7492 0.7371 0.2845 +13624TIP3 H295496 8.188 2.651 11.128 1.1167 0.5822 -0.2670 +13625TIP3 OH295497 1.582 5.565 11.077 -0.4382 -0.2064 -0.2473 +13625TIP3 H195498 1.515 5.523 11.023 -0.7460 -0.0601 0.0154 +13625TIP3 H295499 1.636 5.493 11.109 -2.4062 -0.7027 2.1971 +13626TIP3 OH295500 9.275 2.163 10.008 -0.3577 -0.3228 -1.1527 +13626TIP3 H195501 9.269 2.219 10.086 -0.5258 -0.0004 -1.3974 +13626TIP3 H295502 9.232 2.081 10.035 -0.6978 -0.1020 -1.0042 +13627TIP3 OH295503 9.123 3.765 10.442 0.5675 -0.0802 0.0678 +13627TIP3 H195504 9.067 3.694 10.412 1.6861 -0.9476 -0.0579 +13627TIP3 H295505 9.090 3.787 10.529 -1.7133 1.3742 -1.0720 +13628TIP3 OH295506 2.648 4.370 9.419 0.0395 0.2920 0.1992 +13628TIP3 H195507 2.720 4.419 9.380 -1.2146 1.6764 -0.4509 +13628TIP3 H295508 2.606 4.432 9.479 -0.5168 -0.5351 0.6928 +13629TIP3 OH295509 1.072 10.340 14.111 -0.1900 0.1386 -0.1976 +13629TIP3 H195510 1.096 10.396 14.185 -0.7259 0.8366 -0.5348 +13629TIP3 H295511 1.069 10.400 14.036 0.0421 -0.5015 -0.7257 +13630TIP3 OH295512 10.418 7.411 9.660 0.5442 -0.1236 0.5231 +13630TIP3 H195513 10.467 7.332 9.637 0.9181 0.9695 -2.8539 +13630TIP3 H295514 10.483 7.481 9.660 -0.2980 0.6805 0.2852 +13631TIP3 OH295515 11.274 5.093 12.862 0.5050 -0.5662 -0.1653 +13631TIP3 H195516 11.324 5.011 12.856 -0.0392 -0.8965 -0.2313 +13631TIP3 H295517 11.206 5.084 12.795 0.1921 -0.2341 0.1037 +13632TIP3 OH295518 10.666 10.069 13.025 0.1016 -0.4033 0.0390 +13632TIP3 H195519 10.677 10.158 13.059 -0.4139 -0.4386 0.3158 +13632TIP3 H295520 10.742 10.022 13.058 0.8713 0.1528 -0.8863 +13633TIP3 OH295521 0.618 5.389 8.726 -0.6131 0.1588 -0.1685 +13633TIP3 H195522 0.683 5.392 8.656 -1.0178 4.0792 -0.5638 +13633TIP3 H295523 0.604 5.295 8.741 3.9734 -0.8980 -1.0214 +13634TIP3 OH295524 6.369 7.178 9.681 -0.2978 -0.8548 -0.5403 +13634TIP3 H195525 6.441 7.238 9.661 -2.4415 1.9984 -0.3355 +13634TIP3 H295526 6.366 7.174 9.776 -0.2762 -1.1560 -0.5506 +13635TIP3 OH295527 3.300 2.589 13.364 -0.3988 -0.3410 0.0847 +13635TIP3 H195528 3.365 2.573 13.433 -0.9999 -1.7373 0.3609 +13635TIP3 H295529 3.301 2.684 13.352 2.2246 -0.3464 -0.4414 +13636TIP3 OH295530 1.707 7.832 14.057 0.0001 0.0027 -0.5323 +13636TIP3 H195531 1.648 7.871 13.992 0.4201 1.0457 -0.3062 +13636TIP3 H295532 1.774 7.788 14.005 0.8045 1.5318 -0.8471 +13637TIP3 OH295533 1.872 4.498 7.658 0.2358 0.0983 -0.2889 +13637TIP3 H195534 1.890 4.525 7.568 1.5755 0.0651 -0.0570 +13637TIP3 H295535 1.889 4.577 7.710 -1.1326 0.2935 -0.1073 +13638TIP3 OH295536 1.977 9.363 8.196 -0.2533 -0.2919 0.3680 +13638TIP3 H195537 1.968 9.346 8.290 0.6529 -1.1773 0.3138 +13638TIP3 H295538 1.985 9.276 8.157 0.6042 0.1193 -0.3893 +13639TIP3 OH295539 11.286 11.531 13.144 0.1609 -0.3103 0.6427 +13639TIP3 H195540 11.232 11.558 13.218 -0.2431 -0.7640 0.5130 +13639TIP3 H295541 11.376 11.551 13.172 -0.0671 0.4883 0.8333 +13640TIP3 OH295542 7.694 4.728 8.796 -0.5368 0.0943 -0.0602 +13640TIP3 H195543 7.667 4.810 8.755 2.4945 0.4994 -1.5103 +13640TIP3 H295544 7.649 4.660 8.746 0.1296 0.7498 -1.6031 +13641TIP3 OH295545 10.789 8.514 12.054 0.0814 0.4267 0.3785 +13641TIP3 H195546 10.746 8.499 11.970 0.8918 0.4366 -0.0437 +13641TIP3 H295547 10.854 8.583 12.037 1.9198 -1.2031 0.4254 +13642TIP3 OH295548 5.257 0.904 8.340 -0.2958 0.0114 -0.0406 +13642TIP3 H195549 5.336 0.899 8.395 1.4942 0.0933 -2.4497 +13642TIP3 H295550 5.250 0.817 8.300 -2.6401 -0.6457 1.5686 +13643TIP3 OH295551 3.746 6.575 11.166 -0.1055 0.3426 0.1325 +13643TIP3 H195552 3.822 6.612 11.211 0.6060 -0.0997 -0.6907 +13643TIP3 H295553 3.676 6.577 11.232 0.5643 0.9273 0.8384 +13644TIP3 OH295554 9.728 6.452 8.765 0.0611 -0.0069 0.4666 +13644TIP3 H195555 9.806 6.496 8.799 -0.8616 0.7082 1.7358 +13644TIP3 H295556 9.744 6.446 8.670 1.8025 -0.2136 0.7338 +13645TIP3 OH295557 0.978 9.200 9.352 0.0404 -0.7013 -0.4258 +13645TIP3 H195558 1.007 9.237 9.436 1.7464 -0.3358 -1.1274 +13645TIP3 H295559 1.002 9.108 9.357 0.3626 -0.6290 -0.5870 +13646TIP3 OH295560 6.793 10.002 12.810 -0.2745 -0.0640 -0.2463 +13646TIP3 H195561 6.870 10.002 12.866 -1.2701 -1.0422 1.1889 +13646TIP3 H295562 6.788 10.090 12.774 1.6581 -0.0641 -0.6177 +13647TIP3 OH295563 4.403 7.055 8.927 0.3237 -0.4512 0.0749 +13647TIP3 H195564 4.338 7.097 8.984 1.1682 0.3318 0.4856 +13647TIP3 H295565 4.430 7.124 8.866 1.8919 -0.2846 0.8968 +13648TIP3 OH295566 5.339 3.718 13.421 -0.4279 -0.2650 0.1050 +13648TIP3 H195567 5.346 3.622 13.424 -1.5468 -0.3524 0.2838 +13648TIP3 H295568 5.357 3.746 13.511 -2.6575 -0.5181 0.6682 +13649TIP3 OH295569 6.464 7.749 13.797 0.1733 0.5708 -0.3354 +13649TIP3 H195570 6.407 7.771 13.871 1.5828 -1.7285 1.5926 +13649TIP3 H295571 6.543 7.801 13.811 -0.3796 1.7936 -1.5411 +13650TIP3 OH295572 4.681 0.739 10.052 0.0737 0.5612 -0.7929 +13650TIP3 H195573 4.721 0.777 10.130 0.0517 -0.3640 -0.3199 +13650TIP3 H295574 4.606 0.690 10.085 0.3546 -0.2484 -1.3412 +13651TIP3 OH295575 10.805 0.851 12.736 -0.2580 0.1197 -0.4017 +13651TIP3 H195576 10.801 0.945 12.750 0.0077 0.0593 0.0904 +13651TIP3 H295577 10.897 0.829 12.745 -0.3463 -0.2209 -0.2895 +13652TIP3 OH295578 3.889 2.507 12.320 -0.1247 0.1646 -0.4952 +13652TIP3 H195579 3.949 2.502 12.245 0.2705 -1.9451 -0.1095 +13652TIP3 H295580 3.830 2.579 12.299 1.4594 1.1698 -1.7125 +13653TIP3 OH295581 8.693 3.446 8.200 -0.1051 -0.6125 0.1291 +13653TIP3 H195582 8.642 3.418 8.276 0.7581 -1.0946 0.5414 +13653TIP3 H295583 8.774 3.481 8.237 -0.5526 1.1729 -0.4560 +13654TIP3 OH295584 6.511 0.987 10.842 0.7158 -0.1855 -0.0150 +13654TIP3 H195585 6.545 0.897 10.840 -0.9270 -0.8436 -1.1726 +13654TIP3 H295586 6.466 0.993 10.927 -0.7100 -1.1201 -0.6628 +13655TIP3 OH295587 8.378 5.371 11.213 0.4525 0.2773 -0.4454 +13655TIP3 H195588 8.408 5.442 11.270 -0.2649 -0.6406 1.1703 +13655TIP3 H295589 8.456 5.317 11.200 0.3623 -0.2244 0.8497 +13656TIP3 OH295590 7.732 3.345 8.312 0.1906 -0.4582 -0.1108 +13656TIP3 H195591 7.804 3.376 8.367 -0.0473 1.1616 -0.6390 +13656TIP3 H295592 7.657 3.399 8.338 -0.6276 -1.5238 -0.1741 +13657TIP3 OH295593 3.361 5.839 11.007 -0.2300 0.1522 0.9927 +13657TIP3 H195594 3.293 5.876 10.949 0.2802 1.8710 1.4262 +13657TIP3 H295595 3.312 5.801 11.080 -0.8815 -1.9777 -0.4551 +13658TIP3 OH295596 4.793 10.048 12.260 -0.3044 0.4503 -0.3092 +13658TIP3 H195597 4.836 10.087 12.184 0.9185 0.6235 0.4420 +13658TIP3 H295598 4.699 10.059 12.243 -0.1502 -1.2611 -2.6698 +13659TIP3 OH295599 7.019 8.615 12.148 0.1219 0.1070 0.0412 +13659TIP3 H195600 7.102 8.575 12.120 -0.1894 -3.0763 2.9250 +13659TIP3 H295601 7.044 8.672 12.221 -0.1619 -1.3017 1.2966 +13660TIP3 OH295602 9.417 9.217 14.362 0.4417 -0.0177 -0.6770 +13660TIP3 H195603 9.508 9.248 14.367 0.6538 -0.5179 -1.2723 +13660TIP3 H295604 9.377 9.245 14.444 0.8391 1.1398 -0.8645 +13661TIP3 OH295605 0.985 4.189 10.640 0.0596 0.3972 -0.6806 +13661TIP3 H195606 0.961 4.207 10.731 0.7750 -2.2911 0.1267 +13661TIP3 H295607 0.918 4.234 10.588 -1.6171 0.2534 1.2429 +13662TIP3 OH295608 2.280 7.751 9.611 -0.4020 0.5415 -0.7579 +13662TIP3 H195609 2.287 7.809 9.688 3.0798 -2.7089 1.7858 +13662TIP3 H295610 2.353 7.777 9.555 1.5243 -1.4121 0.6579 +13663TIP3 OH295611 2.228 10.704 9.762 -0.0807 0.2055 0.5089 +13663TIP3 H195612 2.214 10.780 9.818 1.4817 1.4811 -0.7425 +13663TIP3 H295613 2.321 10.708 9.739 -0.6428 -0.2831 -2.1580 +13664TIP3 OH295614 11.579 7.349 8.800 0.3886 0.0439 0.2243 +13664TIP3 H195615 11.541 7.261 8.809 -0.2278 0.3153 0.3119 +13664TIP3 H295616 11.548 7.396 8.878 -3.2184 1.7639 -1.9607 +13665TIP3 OH295617 1.560 1.742 12.735 -0.3568 0.1841 -0.1767 +13665TIP3 H195618 1.543 1.648 12.736 1.3650 -0.1724 -0.6314 +13665TIP3 H295619 1.588 1.760 12.645 -1.4333 1.3021 -0.3182 +13666TIP3 OH295620 8.275 3.520 11.516 -0.1524 0.0185 0.1071 +13666TIP3 H195621 8.228 3.568 11.584 0.7844 0.5586 0.3870 +13666TIP3 H295622 8.274 3.429 11.547 -0.0297 0.2047 0.6720 +13667TIP3 OH295623 10.318 9.654 11.030 -0.2727 0.2228 0.1752 +13667TIP3 H195624 10.382 9.672 11.099 -1.0738 -0.1642 1.0330 +13667TIP3 H295625 10.262 9.585 11.066 -0.2798 -0.4802 -1.1376 +13668TIP3 OH295626 8.598 4.404 13.054 -0.1123 -0.3972 0.4282 +13668TIP3 H195627 8.657 4.444 12.990 -1.1167 1.3929 0.5677 +13668TIP3 H295628 8.560 4.330 13.008 -0.7499 0.8108 -1.0619 +13669TIP3 OH295629 4.593 10.184 8.483 0.4781 0.3521 0.1135 +13669TIP3 H195630 4.537 10.118 8.524 -0.8834 0.0020 -2.1636 +13669TIP3 H295631 4.681 10.146 8.487 -0.2339 -1.5217 -0.8720 +13670TIP3 OH295632 6.047 6.209 9.334 0.3316 0.1643 -0.1664 +13670TIP3 H195633 5.987 6.142 9.367 -1.9196 0.8748 -2.5077 +13670TIP3 H295634 6.090 6.167 9.259 -0.1427 0.8756 -0.8552 +13671TIP3 OH295635 9.329 10.539 8.951 0.9984 0.3179 0.2491 +13671TIP3 H195636 9.320 10.507 8.862 0.8959 -1.3252 0.8191 +13671TIP3 H295637 9.381 10.619 8.943 -0.4752 1.1614 -1.4329 +13672TIP3 OH295638 8.016 9.113 11.898 0.1988 0.4178 0.5266 +13672TIP3 H195639 7.972 9.101 11.982 0.8225 -0.2775 0.7642 +13672TIP3 H295640 8.108 9.098 11.917 0.0768 -2.8155 -0.8405 +13673TIP3 OH295641 2.638 6.305 13.915 -0.5086 0.6217 -0.1775 +13673TIP3 H195642 2.710 6.285 13.854 -0.1192 0.1008 0.4351 +13673TIP3 H295643 2.587 6.224 13.919 -1.8738 1.3526 -1.5488 +13674TIP3 OH295644 11.332 7.554 11.903 -0.5714 -0.0226 0.1899 +13674TIP3 H195645 11.335 7.650 11.907 0.5172 0.1192 -2.4179 +13674TIP3 H295646 11.422 7.527 11.918 -0.4884 -0.4987 -1.1041 +13675TIP3 OH295647 9.072 5.782 8.801 0.0554 -0.1147 0.1257 +13675TIP3 H195648 9.050 5.854 8.859 -0.6663 -1.7499 2.0166 +13675TIP3 H295649 9.167 5.769 8.813 -0.0760 -0.4055 0.9707 +13676TIP3 OH295650 0.647 8.308 9.747 -0.0838 -0.2868 0.0063 +13676TIP3 H195651 0.720 8.347 9.796 -1.2493 0.0108 1.5660 +13676TIP3 H295652 0.581 8.378 9.743 -1.1295 -1.2214 0.4957 +13677TIP3 OH295653 11.036 9.262 13.506 0.1914 -0.0892 -0.4740 +13677TIP3 H195654 11.064 9.189 13.451 -0.3226 -0.4134 -0.3106 +13677TIP3 H295655 11.080 9.338 13.468 -0.9315 -0.1430 -1.9533 +13678TIP3 OH295656 9.758 2.551 8.113 0.0601 0.1552 0.0123 +13678TIP3 H195657 9.811 2.490 8.165 1.2401 -0.3772 -1.7460 +13678TIP3 H295658 9.808 2.632 8.112 -0.0648 0.2311 -0.1156 +13679TIP3 OH295659 2.405 5.644 11.299 -0.0222 0.4033 0.1336 +13679TIP3 H195660 2.389 5.734 11.271 -0.0215 0.4652 0.3251 +13679TIP3 H295661 2.320 5.615 11.334 0.0476 0.4263 0.3266 +13680TIP3 OH295662 1.809 8.227 11.873 -0.0900 -0.3715 -0.0102 +13680TIP3 H195663 1.757 8.272 11.806 1.1998 0.0304 -0.7796 +13680TIP3 H295664 1.824 8.293 11.940 1.4271 0.2753 -0.9308 +13681TIP3 OH295665 0.218 8.450 9.050 -0.5128 0.0954 0.1588 +13681TIP3 H195666 0.153 8.413 9.109 -0.3844 0.8502 0.7888 +13681TIP3 H295667 0.250 8.528 9.095 -0.6863 0.9062 -1.0670 +13682TIP3 OH295668 3.887 6.842 11.647 0.5316 -0.7040 0.2711 +13682TIP3 H195669 3.870 6.785 11.722 0.4104 -0.1049 0.7111 +13682TIP3 H295670 3.801 6.867 11.615 0.4719 1.5193 1.8788 +13683TIP3 OH295671 0.258 10.699 9.076 -0.4081 0.2668 -0.0256 +13683TIP3 H195672 0.343 10.730 9.107 -0.4911 0.9077 -0.4200 +13683TIP3 H295673 0.275 10.663 8.989 -0.5469 0.4684 -0.1393 +13684TIP3 OH295674 10.839 0.905 8.845 0.4010 0.5997 0.3003 +13684TIP3 H195675 10.920 0.863 8.818 0.4622 0.8015 0.1600 +13684TIP3 H295676 10.804 0.850 8.914 -0.3712 -0.5994 -0.9934 +13685TIP3 OH295677 2.163 2.152 8.075 0.2393 -0.1893 -0.1823 +13685TIP3 H195678 2.162 2.087 8.004 1.0495 0.1234 -0.4913 +13685TIP3 H295679 2.087 2.208 8.057 1.4303 0.9854 -1.8636 +13686TIP3 OH295680 8.883 4.927 8.848 0.7376 -0.1858 -1.1062 +13686TIP3 H195681 8.978 4.916 8.853 0.7019 -0.1074 -0.1443 +13686TIP3 H295682 8.862 4.988 8.918 -0.1822 -1.2352 -0.4474 +13687TIP3 OH295683 10.967 0.641 7.275 0.1437 -0.5970 0.1493 +13687TIP3 H195684 11.018 0.560 7.282 -1.8410 -2.1945 -2.1160 +13687TIP3 H295685 10.887 0.623 7.323 0.3954 0.7662 1.1484 +13688TIP3 OH295686 2.687 1.217 13.102 -0.3318 0.0547 0.5651 +13688TIP3 H195687 2.688 1.236 13.008 -0.9849 -0.8200 0.3725 +13688TIP3 H295688 2.642 1.293 13.141 -1.5481 -0.3419 -0.0190 +13689TIP3 OH295689 1.201 3.756 10.304 0.6863 -0.5730 -0.5980 +13689TIP3 H195690 1.183 3.728 10.215 0.6268 -3.1087 0.1491 +13689TIP3 H295691 1.296 3.756 10.311 0.6762 -1.7717 -0.2831 +13690TIP3 OH295692 2.587 1.937 12.201 -0.1511 0.1637 0.3613 +13690TIP3 H195693 2.504 1.931 12.154 1.2002 -0.2180 -2.2154 +13690TIP3 H295694 2.629 2.016 12.165 -0.3648 1.8639 3.4683 +13691TIP3 OH295695 3.259 8.769 2.494 -0.8839 -0.2370 0.3433 +13691TIP3 H195696 3.244 8.854 2.453 -0.9274 -0.7288 -0.6791 +13691TIP3 H295697 3.327 8.786 2.559 0.6701 0.1712 -1.3292 +13692TIP3 OH295698 10.859 3.089 11.792 -0.5236 0.2236 0.3514 +13692TIP3 H195699 10.781 3.137 11.820 -0.6149 0.2017 0.1379 +13692TIP3 H295700 10.827 3.031 11.722 -0.0542 1.1762 -0.6745 +13693TIP3 OH295701 1.949 0.290 9.844 0.5977 -0.4999 -0.1173 +13693TIP3 H195702 1.937 0.292 9.749 2.5020 1.9966 -0.4258 +13693TIP3 H295703 1.883 0.228 9.876 -0.5337 -0.9150 -2.9738 +13694TIP3 OH295704 1.090 3.294 13.083 0.1148 0.2163 0.2202 +13694TIP3 H195705 1.170 3.241 13.081 -0.8882 -1.4393 -3.1293 +13694TIP3 H295706 1.028 3.243 13.135 0.3656 0.0994 0.4050 +13695TIP3 OH295707 10.684 0.205 9.625 0.1378 0.2931 0.0314 +13695TIP3 H195708 10.759 0.164 9.668 -0.7666 0.4778 1.9139 +13695TIP3 H295709 10.670 0.286 9.674 -2.6976 -0.8647 1.3601 +13696TIP3 OH295710 4.397 1.390 12.886 -0.3301 -0.3145 -0.4284 +13696TIP3 H195711 4.463 1.428 12.829 -0.3636 1.1213 0.4457 +13696TIP3 H295712 4.445 1.360 12.963 -0.5170 -0.6224 -0.4263 +13697TIP3 OH295713 3.055 6.000 22.357 -0.3561 0.9688 0.1595 +13697TIP3 H195714 2.994 5.928 22.368 -0.0204 0.5571 -0.6199 +13697TIP3 H295715 3.062 6.039 22.444 0.9126 -1.1116 1.0545 +13698TIP3 OH295716 1.185 6.291 12.357 0.4482 -0.0705 -0.2634 +13698TIP3 H195717 1.172 6.360 12.422 -1.2807 -1.0117 0.4482 +13698TIP3 H295718 1.177 6.336 12.272 2.7843 1.1764 0.0767 +13699TIP3 OH295719 3.959 10.458 9.662 -0.1135 -0.5131 0.1896 +13699TIP3 H195720 3.906 10.412 9.597 0.8743 0.9236 -1.7735 +13699TIP3 H295721 3.918 10.544 9.669 -0.0732 -0.5765 1.3391 +13700TIP3 OH295722 9.568 0.919 10.283 0.1905 -0.0288 0.1944 +13700TIP3 H195723 9.622 0.851 10.323 2.4687 1.2808 -0.5253 +13700TIP3 H295724 9.537 0.972 10.356 0.6321 -0.2486 0.5424 +13701TIP3 OH295725 3.364 5.971 11.632 0.2464 0.3951 -0.1290 +13701TIP3 H195726 3.300 5.997 11.699 0.9401 1.0655 0.2868 +13701TIP3 H295727 3.317 5.980 11.549 -0.5818 -0.3106 0.2468 +13702TIP3 OH295728 5.892 4.191 8.185 0.1698 -0.6761 -0.2946 +13702TIP3 H195729 5.859 4.213 8.272 -0.3207 -1.3258 -0.3032 +13702TIP3 H295730 5.935 4.106 8.196 -1.1956 -1.4921 -0.9508 +13703TIP3 OH295731 3.851 8.889 11.946 -0.2109 0.1132 0.3394 +13703TIP3 H195732 3.791 8.828 11.988 -1.1573 2.3060 2.4224 +13703TIP3 H295733 3.900 8.928 12.018 -0.2125 2.3545 -0.7795 +13704TIP3 OH295734 8.899 3.366 11.819 -0.1466 0.2932 0.2202 +13704TIP3 H195735 8.899 3.423 11.896 0.7350 0.2842 0.2414 +13704TIP3 H295736 8.812 3.377 11.780 -0.0056 1.6072 0.2443 +13705TIP3 OH295737 0.924 6.863 9.344 0.3928 0.1913 -0.2720 +13705TIP3 H195738 0.886 6.947 9.369 1.6742 0.9743 -0.8218 +13705TIP3 H295739 0.873 6.797 9.392 -0.4136 1.3005 0.4238 +13706TIP3 OH295740 5.470 1.029 12.304 0.1454 -0.1143 -0.6071 +13706TIP3 H195741 5.508 1.009 12.218 0.9576 -0.0056 -0.2843 +13706TIP3 H295742 5.537 1.001 12.366 -0.0437 0.6603 -0.0427 +13707TIP3 OH295743 4.779 9.369 0.044 -0.4012 0.1497 -0.1086 +13707TIP3 H195744 4.758 9.303 -0.022 -0.8674 -1.0343 1.1911 +13707TIP3 H295745 4.697 9.383 0.091 0.3177 -0.3496 1.3615 +13708TIP3 OH295746 6.839 3.282 12.270 -0.1484 -0.6514 -0.4213 +13708TIP3 H195747 6.868 3.220 12.337 -0.6811 -0.6357 -0.1654 +13708TIP3 H295748 6.915 3.294 12.213 0.2353 -0.8545 0.0410 +13709TIP3 OH295749 1.015 3.934 8.521 0.0617 -0.1506 0.0693 +13709TIP3 H195750 0.954 3.994 8.478 -1.2871 0.2625 2.3427 +13709TIP3 H295751 1.043 3.981 8.599 -0.1971 -2.0178 1.3632 +13710TIP3 OH295752 11.464 5.253 10.621 -0.3682 0.7417 -0.3346 +13710TIP3 H195753 11.546 5.302 10.612 -0.0129 -0.0505 -1.8225 +13710TIP3 H295754 11.396 5.320 10.620 -0.0278 1.2794 -4.1475 +13711TIP3 OH295755 8.472 11.251 9.549 0.2116 -0.2205 0.1713 +13711TIP3 H195756 8.506 11.211 9.469 -1.9772 0.9822 -1.4552 +13711TIP3 H295757 8.403 11.309 9.519 0.6438 1.8142 2.7940 +13712TIP3 OH295758 9.442 1.431 9.248 0.0396 -0.6018 0.0508 +13712TIP3 H195759 9.537 1.444 9.258 0.2177 -0.4501 -1.5162 +13712TIP3 H295760 9.432 1.396 9.159 -1.4550 0.3301 -0.1891 +13713TIP3 OH295761 1.613 6.925 12.715 -0.7986 0.4375 -0.4376 +13713TIP3 H195762 1.618 6.852 12.777 0.5324 -0.3148 -1.3619 +13713TIP3 H295763 1.535 6.974 12.740 0.3671 0.9328 2.6592 +13714TIP3 OH295764 7.746 2.769 8.295 0.3128 0.4419 0.1613 +13714TIP3 H195765 7.796 2.710 8.239 -0.1361 1.6244 -1.5343 +13714TIP3 H295766 7.783 2.855 8.280 -0.1275 0.8656 1.3669 +13715TIP3 OH295767 7.854 6.669 12.380 -0.4405 0.1780 -0.3263 +13715TIP3 H195768 7.805 6.588 12.393 1.6805 -1.2960 -0.9249 +13715TIP3 H295769 7.946 6.643 12.387 0.3196 2.8489 1.0636 +13716TIP3 OH295770 10.158 10.082 13.948 -0.2242 -0.1651 0.6536 +13716TIP3 H195771 10.075 10.088 13.997 0.0706 -3.2090 1.7577 +13716TIP3 H295772 10.131 10.054 13.860 -0.5669 2.9872 -0.3800 +13717TIP3 OH295773 8.287 9.763 7.360 -0.0143 0.4215 0.3531 +13717TIP3 H195774 8.238 9.843 7.341 -0.3922 -0.2261 -1.6310 +13717TIP3 H295775 8.354 9.759 7.291 0.7324 -0.3831 1.0993 +13718TIP3 OH295776 10.853 6.186 8.277 0.1543 -0.1462 0.2236 +13718TIP3 H195777 10.935 6.172 8.325 0.5547 3.1538 0.7493 +13718TIP3 H295778 10.792 6.218 8.344 -0.8832 -0.4828 -0.5545 +13719TIP3 OH295779 6.426 9.644 7.518 0.5620 -0.0660 0.1494 +13719TIP3 H195780 6.392 9.700 7.588 -0.9824 0.8312 -1.2432 +13719TIP3 H295781 6.383 9.559 7.532 -0.4148 0.3567 -0.1604 +13720TIP3 OH295782 6.407 4.116 14.867 0.3152 0.0271 -0.2596 +13720TIP3 H195783 6.420 4.192 14.811 -1.1760 0.5256 0.0210 +13720TIP3 H295784 6.470 4.127 14.938 -0.8497 1.8124 0.5618 +13721TIP3 OH295785 1.004 5.361 8.826 0.1809 -0.1895 -0.0570 +13721TIP3 H195786 1.072 5.429 8.826 1.1517 -1.1149 -0.4607 +13721TIP3 H295787 0.978 5.353 8.734 2.1788 -2.3131 -0.5351 +13722TIP3 OH295788 1.235 6.214 13.841 0.1263 0.1955 0.1757 +13722TIP3 H195789 1.269 6.132 13.877 -1.7008 -0.8974 -0.5079 +13722TIP3 H295790 1.260 6.280 13.906 0.5379 -1.0810 1.3675 +13723TIP3 OH295791 3.292 0.101 13.744 0.1886 0.1334 -0.2276 +13723TIP3 H195792 3.336 0.166 13.798 0.8575 0.4030 -1.0658 +13723TIP3 H295793 3.361 0.067 13.687 -0.0743 -1.5327 0.3798 +13724TIP3 OH295794 5.402 3.288 10.881 0.4751 0.3419 0.0776 +13724TIP3 H195795 5.435 3.212 10.834 -0.5652 -0.7995 1.1260 +13724TIP3 H295796 5.351 3.337 10.816 -2.2459 -2.0164 0.2743 +13725TIP3 OH295797 2.560 2.766 10.766 0.0103 -0.0731 0.2596 +13725TIP3 H195798 2.625 2.834 10.783 -0.8416 0.6538 0.7051 +13725TIP3 H295799 2.584 2.694 10.824 0.8106 -0.0864 -0.0775 +13726TIP3 OH295800 11.319 6.183 11.135 -0.0246 -0.0235 0.3961 +13726TIP3 H195801 11.299 6.244 11.064 0.2229 -0.7092 -0.2783 +13726TIP3 H295802 11.331 6.098 11.092 0.8788 -0.3107 1.1652 +13727TIP3 OH295803 9.924 4.817 11.032 0.2049 0.1276 -0.2164 +13727TIP3 H195804 9.876 4.753 11.084 0.9364 -0.8077 -0.6523 +13727TIP3 H295805 10.009 4.825 11.077 1.1352 -1.2553 -1.6112 +13728TIP3 OH295806 10.853 4.077 15.186 0.3930 -0.4056 -0.2637 +13728TIP3 H195807 10.786 4.142 15.207 -0.0896 -1.1040 0.4369 +13728TIP3 H295808 10.922 4.126 15.144 -0.1551 0.4918 -0.1408 +13729TIP3 OH295809 7.434 1.448 10.064 -0.0202 -0.4146 -0.5482 +13729TIP3 H195810 7.497 1.411 10.126 1.2794 1.9525 -0.3302 +13729TIP3 H295811 7.349 1.415 10.093 0.5987 0.1256 2.1665 +13730TIP3 OH295812 10.694 1.922 10.272 -0.3871 0.2560 -0.1215 +13730TIP3 H195813 10.670 1.838 10.232 1.8039 -1.3312 1.6048 +13730TIP3 H295814 10.776 1.946 10.228 -1.3140 1.8797 -1.0408 +13731TIP3 OH295815 8.955 7.081 9.126 -0.4525 0.2917 0.0823 +13731TIP3 H195816 8.988 7.037 9.204 -1.4115 0.9695 0.8896 +13731TIP3 H295817 8.870 7.115 9.151 -1.2338 -0.3403 -1.5773 +13732TIP3 OH295818 11.377 2.367 14.145 -0.3257 -0.2711 -0.6843 +13732TIP3 H195819 11.336 2.438 14.194 -1.2037 -1.6032 0.5721 +13732TIP3 H295820 11.315 2.294 14.151 0.9606 -1.4490 -1.1415 +13733TIP3 OH295821 6.171 8.861 12.924 0.0362 0.2743 -0.5088 +13733TIP3 H195822 6.241 8.895 12.869 1.2315 -0.8387 0.2413 +13733TIP3 H295823 6.154 8.773 12.889 0.9333 -0.5173 0.9233 +13734TIP3 OH295824 11.213 4.824 13.499 -0.4553 0.0955 -0.3118 +13734TIP3 H195825 11.130 4.834 13.452 -0.4515 0.5580 -0.2256 +13734TIP3 H295826 11.217 4.731 13.521 -0.2882 -0.1983 -1.5230 +13735TIP3 OH295827 7.060 7.289 11.117 0.5626 -0.1106 -0.2365 +13735TIP3 H195828 7.070 7.195 11.132 0.2764 -0.1373 -0.2120 +13735TIP3 H295829 7.140 7.314 11.069 0.0185 -0.6270 -1.4675 +13736TIP3 OH295830 5.021 3.856 10.614 0.3169 -0.0766 -0.2874 +13736TIP3 H195831 5.006 3.783 10.554 -0.6987 -0.0882 -0.0511 +13736TIP3 H295832 5.027 3.815 10.700 -0.5182 0.1236 -0.1222 +13737TIP3 OH295833 2.586 8.562 8.568 0.3255 0.4086 0.1976 +13737TIP3 H195834 2.527 8.611 8.511 -0.2229 1.1974 1.3986 +13737TIP3 H295835 2.661 8.621 8.582 -0.0089 0.6392 1.0785 +13738TIP3 OH295836 3.401 0.299 12.905 0.4002 0.8191 -0.4070 +13738TIP3 H195837 3.489 0.265 12.889 0.5063 0.8474 0.0830 +13738TIP3 H295838 3.372 0.333 12.820 0.7763 0.6158 -0.6185 +13739TIP3 OH295839 10.528 1.433 11.807 -0.9404 0.1188 -0.1813 +13739TIP3 H195840 10.580 1.375 11.751 -0.3801 0.2071 0.2343 +13739TIP3 H295841 10.586 1.506 11.828 -0.9891 -0.1151 0.8428 +13740TIP3 OH295842 8.022 5.555 14.424 0.7213 -0.6383 0.4132 +13740TIP3 H195843 8.021 5.571 14.329 2.9024 -0.7922 0.3051 +13740TIP3 H295844 8.073 5.628 14.460 -0.9629 -0.0099 1.6387 +13741TIP3 OH295845 9.280 9.053 11.846 0.4454 0.2695 -0.6300 +13741TIP3 H195846 9.268 9.106 11.767 1.0667 1.7161 0.2118 +13741TIP3 H295847 9.375 9.043 11.854 0.4131 0.5546 0.1916 +13742TIP3 OH295848 4.964 1.448 12.756 -0.3853 0.2109 0.4960 +13742TIP3 H195849 5.004 1.523 12.712 -0.0958 0.6359 1.4531 +13742TIP3 H295850 4.999 1.451 12.846 -1.2004 -0.4392 0.8520 +13743TIP3 OH295851 8.443 7.677 11.554 -0.2491 0.2406 0.1693 +13743TIP3 H195852 8.388 7.748 11.586 1.8368 2.1531 -0.2958 +13743TIP3 H295853 8.524 7.684 11.604 0.5978 -0.8111 -0.9803 +13744TIP3 OH295854 1.188 5.218 12.036 -1.0491 0.2633 0.2001 +13744TIP3 H195855 1.196 5.262 11.952 -3.2220 0.0057 -0.2077 +13744TIP3 H295856 1.221 5.281 12.100 1.9518 -0.0580 -0.9014 +13745TIP3 OH295857 9.703 8.577 9.479 0.2473 -0.3581 0.3531 +13745TIP3 H195858 9.669 8.661 9.447 -1.2065 -1.4453 -1.1900 +13745TIP3 H295859 9.782 8.599 9.526 -0.3010 1.9222 0.3211 +13746TIP3 OH295860 3.440 6.184 8.609 -0.1356 -0.0211 0.4546 +13746TIP3 H195861 3.435 6.088 8.606 -0.9147 -0.0239 1.3323 +13746TIP3 H295862 3.472 6.204 8.696 2.8767 0.4824 -0.6697 +13747TIP3 OH295863 1.602 0.947 14.243 -0.2647 -0.0125 -0.5038 +13747TIP3 H195864 1.605 0.854 14.219 1.3185 0.6487 -3.3876 +13747TIP3 H295865 1.691 0.966 14.273 -0.4429 0.6800 -0.4007 +13748TIP3 OH295866 11.216 3.662 8.805 0.0124 0.1611 0.1037 +13748TIP3 H195867 11.264 3.619 8.734 1.0391 3.4201 -1.3898 +13748TIP3 H295868 11.225 3.756 8.786 0.4710 1.2482 4.6290 +13749TIP3 OH295869 6.438 1.851 10.503 0.2129 -0.4783 0.0864 +13749TIP3 H195870 6.367 1.912 10.482 0.4371 0.2310 1.2980 +13749TIP3 H295871 6.436 1.844 10.599 1.2001 -1.1466 0.0699 +13750TIP3 OH295872 0.950 8.638 12.185 0.0937 -0.0347 -0.2738 +13750TIP3 H195873 0.988 8.550 12.181 -0.4259 -0.2355 -0.9305 +13750TIP3 H295874 1.025 8.696 12.196 0.5612 -0.4451 -1.2291 +13751TIP3 OH295875 2.063 4.806 12.451 0.1646 -0.4131 -0.0944 +13751TIP3 H195876 2.004 4.881 12.457 -0.3408 -0.7749 -0.3896 +13751TIP3 H295877 2.051 4.760 12.534 0.3355 -0.2632 0.0117 +13752TIP3 OH295878 3.890 1.859 10.676 -0.0259 -0.3825 -0.1273 +13752TIP3 H195879 3.923 1.949 10.679 1.6054 -0.9525 -0.5458 +13752TIP3 H295880 3.806 1.866 10.630 0.2489 0.8699 -0.4653 +13753TIP3 OH295881 7.938 2.438 8.325 0.3408 -0.5072 0.1801 +13753TIP3 H195882 7.964 2.530 8.332 0.0344 -0.4725 0.9293 +13753TIP3 H295883 7.864 2.438 8.264 0.1620 -0.2209 0.3986 +13754TIP3 OH295884 11.261 11.231 9.640 -0.8472 -0.6404 -0.2541 +13754TIP3 H195885 11.166 11.230 9.626 -0.7844 -0.2748 -0.7482 +13754TIP3 H295886 11.297 11.193 9.560 -0.5642 -0.4598 -0.2124 +13755TIP3 OH295887 10.136 7.919 7.766 0.2530 0.0304 -0.4988 +13755TIP3 H195888 10.132 7.940 7.859 0.9284 -0.2855 -0.3969 +13755TIP3 H295889 10.092 7.993 7.723 1.6081 1.1142 -0.0659 +13756TIP3 OH295890 7.577 5.520 7.488 -0.3921 -0.6384 -0.1595 +13756TIP3 H195891 7.667 5.526 7.520 -0.4366 -1.1348 0.0638 +13756TIP3 H295892 7.555 5.428 7.497 -0.5678 -0.7117 -1.1824 +13757TIP3 OH295893 8.476 8.480 11.600 0.0332 -0.1519 -0.5378 +13757TIP3 H195894 8.453 8.501 11.690 -0.5413 -2.9590 0.0570 +13757TIP3 H295895 8.569 8.501 11.593 -0.0590 0.6518 0.4912 +13758TIP3 OH295896 4.119 4.716 9.902 0.0492 0.3667 -0.1632 +13758TIP3 H195897 4.204 4.673 9.894 0.4778 1.1742 -0.0952 +13758TIP3 H295898 4.138 4.809 9.888 -1.0449 0.4105 -1.5443 +13759TIP3 OH295899 9.691 8.293 8.634 0.7794 0.7311 -0.3658 +13759TIP3 H195900 9.710 8.199 8.625 1.5296 0.8630 -0.2377 +13759TIP3 H295901 9.597 8.297 8.648 0.3753 0.1231 -2.4359 +13760TIP3 OH295902 6.979 3.005 10.417 0.2323 -0.5498 -0.2606 +13760TIP3 H195903 7.026 2.948 10.356 0.5257 -1.1800 0.5480 +13760TIP3 H295904 6.995 2.967 10.503 -0.5639 0.0691 0.1721 +13761TIP3 OH295905 7.610 6.348 14.231 0.5085 0.1679 0.1842 +13761TIP3 H195906 7.590 6.266 14.187 1.5402 -1.2854 2.2635 +13761TIP3 H295907 7.524 6.385 14.251 0.0062 0.7570 -2.6328 +13762TIP3 OH295908 0.784 1.991 14.030 0.1578 0.7621 -0.5140 +13762TIP3 H195909 0.712 1.945 13.985 -0.7488 2.0047 -0.3789 +13762TIP3 H295910 0.761 1.985 14.123 0.1883 1.2193 -0.4766 +13763TIP3 OH295911 1.037 6.544 11.810 0.0928 0.2874 -0.2486 +13763TIP3 H195912 1.081 6.606 11.868 -0.9924 0.8452 -0.0053 +13763TIP3 H295913 1.017 6.469 11.865 1.4479 -0.3315 -0.5539 +13764TIP3 OH295914 11.256 0.649 10.624 -0.3401 0.2716 0.4083 +13764TIP3 H195915 11.335 0.623 10.671 -0.0781 -0.5930 -0.4948 +13764TIP3 H295916 11.255 0.745 10.630 1.6557 0.4218 -0.9558 +13765TIP3 OH295917 2.549 3.143 9.230 -0.2748 -0.0685 -0.0959 +13765TIP3 H195918 2.620 3.128 9.292 0.1828 0.0031 -0.5882 +13765TIP3 H295919 2.509 3.225 9.258 0.1387 0.1325 -0.0881 +13766TIP3 OH295920 7.098 8.516 13.316 0.4162 0.4389 -0.4590 +13766TIP3 H195921 7.111 8.434 13.269 -0.6981 -0.5153 0.8095 +13766TIP3 H295922 7.142 8.503 13.400 -0.5535 0.7431 0.1197 +13767TIP3 OH295923 1.618 1.238 10.155 0.3845 0.1042 0.3515 +13767TIP3 H195924 1.672 1.301 10.203 1.9932 0.1693 -1.4661 +13767TIP3 H295925 1.615 1.271 10.066 -1.8511 -0.4667 0.1522 +13768TIP3 OH295926 5.663 10.738 11.683 0.0515 -0.3781 0.1628 +13768TIP3 H195927 5.736 10.680 11.704 2.3853 1.8967 -0.9960 +13768TIP3 H295928 5.625 10.760 11.768 2.1121 -0.0071 1.0589 +13769TIP3 OH295929 0.916 8.480 12.562 0.4456 -0.2101 -0.1540 +13769TIP3 H195930 0.897 8.559 12.613 -0.6444 -0.4443 -0.1794 +13769TIP3 H295931 0.982 8.434 12.614 0.1389 0.0825 0.5161 +13770TIP3 OH295932 3.781 7.026 12.309 0.0819 0.5099 -0.0683 +13770TIP3 H195933 3.823 6.943 12.286 0.0547 0.1349 1.1612 +13770TIP3 H295934 3.851 7.076 12.352 -0.6995 -0.1600 2.0955 +13771TIP3 OH295935 7.250 11.040 13.595 0.3718 0.4548 0.3155 +13771TIP3 H195936 7.276 11.129 13.572 -0.1251 0.2203 -1.2267 +13771TIP3 H295937 7.164 11.050 13.636 -0.2532 0.5862 -0.9945 +13772TIP3 OH295938 9.415 2.814 13.418 -0.1358 -0.2584 -0.4568 +13772TIP3 H195939 9.337 2.869 13.414 0.6735 1.1470 1.4419 +13772TIP3 H295940 9.384 2.731 13.455 -0.8998 -0.0527 -0.6279 +13773TIP3 OH295941 4.672 4.082 12.437 -0.4386 0.0931 -0.0534 +13773TIP3 H195942 4.663 3.987 12.449 -1.7227 0.2169 0.1272 +13773TIP3 H295943 4.622 4.100 12.358 -1.1680 0.7618 0.5416 +13774TIP3 OH295944 0.495 10.988 7.950 -0.3168 -0.3779 0.5586 +13774TIP3 H195945 0.426 10.921 7.955 -0.4111 -0.2198 1.6077 +13774TIP3 H295946 0.448 11.070 7.934 -0.3017 -0.3801 0.5014 +13775TIP3 OH295947 2.277 7.126 13.950 -0.0750 -0.0148 0.3949 +13775TIP3 H195948 2.226 7.180 13.891 -0.6410 -0.5336 0.3936 +13775TIP3 H295949 2.303 7.185 14.021 -0.6550 0.2650 0.3803 +13776TIP3 OH295950 0.865 8.397 9.857 -0.0184 0.0185 0.7074 +13776TIP3 H195951 0.938 8.456 9.840 0.3534 -0.1278 1.7630 +13776TIP3 H295952 0.891 8.349 9.935 -0.7598 -0.8283 0.4426 +13777TIP3 OH295953 0.831 8.391 9.279 0.1245 0.0294 -0.1846 +13777TIP3 H195954 0.835 8.324 9.347 -1.4056 1.0479 0.9666 +13777TIP3 H295955 0.739 8.394 9.253 0.3921 0.8185 -1.1107 +13778TIP3 OH295956 6.512 6.380 10.522 -0.0460 0.1394 0.0259 +13778TIP3 H195957 6.544 6.310 10.465 -2.5448 1.1615 -2.9656 +13778TIP3 H295958 6.446 6.338 10.577 -1.8802 0.0414 -2.0826 +13779TIP3 OH295959 8.938 10.100 11.272 -0.1747 0.5746 0.1444 +13779TIP3 H195960 8.887 10.181 11.280 0.1660 0.6990 1.2342 +13779TIP3 H295961 9.001 10.118 11.202 -1.7242 0.3418 -1.3761 +13780TIP3 OH295962 8.489 0.764 10.131 0.0655 -0.0159 -0.3081 +13780TIP3 H195963 8.490 0.825 10.057 -0.3756 0.0976 -0.2193 +13780TIP3 H295964 8.396 0.748 10.148 0.0790 1.2801 1.3119 +13781TIP3 OH295965 5.661 7.606 14.773 -0.0876 0.0563 -0.1011 +13781TIP3 H195966 5.673 7.678 14.711 2.1592 -0.3885 -0.2454 +13781TIP3 H295967 5.734 7.547 14.756 -1.1207 -1.6072 0.9343 +13782TIP3 OH295968 10.763 1.284 11.066 0.3901 -0.0047 0.0433 +13782TIP3 H195969 10.856 1.277 11.043 0.1511 -0.1963 -0.8903 +13782TIP3 H295970 10.738 1.371 11.037 -0.0313 -0.4206 -0.8666 +13783TIP3 OH295971 2.900 3.751 14.607 -0.2711 0.5668 0.2815 +13783TIP3 H195972 2.953 3.677 14.637 0.6811 0.4605 -1.4882 +13783TIP3 H295973 2.925 3.823 14.664 3.1777 0.9760 -1.4791 +13784TIP3 OH295974 8.943 0.842 14.947 -0.1722 0.0427 0.1115 +13784TIP3 H195975 8.950 0.779 15.019 0.6860 0.1112 0.1075 +13784TIP3 H295976 8.939 0.927 14.990 -0.5206 0.0345 0.0970 +13785TIP3 OH295977 8.285 8.589 11.385 0.1492 0.2095 0.1202 +13785TIP3 H195978 8.320 8.571 11.472 -1.8257 -1.4646 0.6313 +13785TIP3 H295979 8.218 8.655 11.399 -0.4118 -0.3147 -0.0631 +13786TIP3 OH295980 5.685 5.547 15.116 -1.1273 0.8774 -0.1844 +13786TIP3 H195981 5.645 5.505 15.192 0.9726 -2.1874 -0.5974 +13786TIP3 H295982 5.611 5.564 15.057 -2.4346 0.6315 1.3193 +13787TIP3 OH295983 9.113 8.012 12.454 -0.5268 -0.3634 -0.0943 +13787TIP3 H195984 9.084 8.060 12.532 1.7128 0.3607 0.3488 +13787TIP3 H295985 9.185 8.063 12.419 -0.5688 -1.4234 -1.8717 +13788TIP3 OH295986 3.657 1.763 9.873 -0.5823 0.7928 -0.1754 +13788TIP3 H195987 3.566 1.779 9.899 -0.6169 0.9728 -0.4064 +13788TIP3 H295988 3.670 1.818 9.796 0.0801 1.6719 0.5449 +13789TIP3 OH295989 8.576 3.880 14.866 0.8151 0.2778 -0.0716 +13789TIP3 H195990 8.541 3.881 14.777 0.4555 0.6843 0.0692 +13789TIP3 H295991 8.636 3.806 14.868 -1.4627 -1.6637 0.2398 +13790TIP3 OH295992 7.877 9.501 8.252 -0.3819 0.2921 -0.3068 +13790TIP3 H195993 7.965 9.479 8.220 -0.8861 0.0463 -1.5504 +13790TIP3 H295994 7.849 9.573 8.196 -1.0852 0.2004 -0.0810 +13791TIP3 OH295995 10.250 11.115 8.829 0.2727 0.3842 0.1739 +13791TIP3 H195996 10.310 11.190 8.826 -1.3759 1.7802 -0.0967 +13791TIP3 H295997 10.294 11.047 8.779 2.2247 0.8449 1.1704 +13792TIP3 OH295998 5.234 11.053 8.277 -0.5459 -0.2575 0.1232 +13792TIP3 H195999 5.176 11.128 8.265 -0.2948 -0.2146 -0.8826 +13792TIP3 H296000 5.241 11.044 8.372 0.1912 1.6125 0.2953 +13793TIP3 OH296001 10.201 5.208 9.181 -0.4114 0.3810 0.3589 +13793TIP3 H196002 10.267 5.220 9.249 0.8270 -1.8904 -0.3414 +13793TIP3 H296003 10.121 5.185 9.229 0.4192 -1.1025 1.1280 +13794TIP3 OH296004 11.164 5.207 11.952 -0.6223 0.2719 -0.3317 +13794TIP3 H196005 11.251 5.190 11.917 -0.6559 0.8043 -0.6840 +13794TIP3 H296006 11.132 5.283 11.902 0.1145 2.3542 2.1820 +13795TIP3 OH296007 5.482 0.132 10.632 0.1826 0.0886 0.2345 +13795TIP3 H196008 5.561 0.180 10.655 0.0123 -0.3723 1.9758 +13795TIP3 H296009 5.501 0.041 10.656 -1.2954 0.1844 2.0055 +13796TIP3 OH296010 8.019 9.907 10.430 0.0938 -0.1769 -0.1845 +13796TIP3 H196011 7.966 9.961 10.371 0.2873 -0.8668 -1.0089 +13796TIP3 H296012 8.108 9.941 10.418 -0.0816 0.6918 0.8706 +13797TIP3 OH296013 10.744 9.143 14.601 0.0148 -0.0047 -0.5025 +13797TIP3 H196014 10.771 9.149 14.509 -1.7730 1.2982 -0.9973 +13797TIP3 H296015 10.821 9.109 14.646 1.0354 -0.4279 -2.4320 +13798TIP3 OH296016 3.570 4.904 11.471 0.5558 0.7554 -0.2365 +13798TIP3 H196017 3.476 4.887 11.473 0.7254 -0.4609 2.6906 +13798TIP3 H296018 3.579 4.996 11.496 0.1677 0.6478 0.3079 +13799TIP3 OH296019 0.116 7.792 13.249 -0.1187 -0.0803 0.5289 +13799TIP3 H196020 0.046 7.852 13.271 -0.5384 -0.3862 0.0539 +13799TIP3 H296021 0.095 7.711 13.297 -0.9676 -0.7052 -0.8376 +13800TIP3 OH296022 7.189 10.588 13.866 -0.3005 0.0669 -0.5422 +13800TIP3 H196023 7.168 10.675 13.900 -0.0389 -0.4379 1.0002 +13800TIP3 H296024 7.229 10.543 13.940 1.6649 -0.6409 -1.9544 +13801TIP3 OH296025 5.437 8.301 9.211 -0.8695 0.2465 0.0581 +13801TIP3 H196026 5.455 8.343 9.295 -0.7907 -0.3529 0.3484 +13801TIP3 H296027 5.514 8.321 9.158 -1.2827 1.3088 -0.1496 +13802TIP3 OH296028 11.005 5.798 7.530 -0.7227 -0.3644 -0.0776 +13802TIP3 H196029 10.938 5.832 7.589 -0.7680 -0.8751 0.1690 +13802TIP3 H296030 11.088 5.833 7.564 -0.5832 -1.7859 1.1490 +13803TIP3 OH296031 0.380 3.564 14.454 -0.0928 -0.3002 -0.1630 +13803TIP3 H196032 0.319 3.491 14.442 -0.1642 -0.3522 0.4684 +13803TIP3 H296033 0.340 3.618 14.521 -0.8520 1.2218 -1.7667 +13804TIP3 OH296034 8.727 8.737 9.938 -0.3637 -0.1848 -0.3264 +13804TIP3 H196035 8.765 8.798 10.000 -0.5231 -0.4494 0.0373 +13804TIP3 H296036 8.745 8.651 9.975 -1.6552 -0.3079 0.0719 +13805TIP3 OH296037 5.092 5.082 11.217 0.4580 0.0265 0.5152 +13805TIP3 H196038 5.094 5.078 11.121 1.1641 -0.1159 0.5334 +13805TIP3 H296039 5.184 5.087 11.243 0.3435 -1.2307 1.2371 +13806TIP3 OH296040 10.646 4.462 9.550 0.3113 0.0613 0.5840 +13806TIP3 H196041 10.649 4.552 9.519 -1.0463 -0.2247 -0.4587 +13806TIP3 H296042 10.616 4.469 9.641 0.5153 0.6592 0.6135 +13807TIP3 OH296043 7.403 8.528 13.471 0.1261 -0.6585 -0.3517 +13807TIP3 H196044 7.336 8.512 13.537 -0.8029 0.3396 -1.0035 +13807TIP3 H296045 7.387 8.618 13.442 0.1237 -1.2491 -2.3424 +13808TIP3 OH296046 10.891 0.351 10.492 -0.2145 0.1543 0.2472 +13808TIP3 H196047 10.832 0.306 10.553 -0.2175 -0.6029 -0.3099 +13808TIP3 H296048 10.962 0.384 10.548 -0.5429 0.0278 0.7491 +13809TIP3 OH296049 11.320 7.642 7.990 0.1071 0.0479 -0.4963 +13809TIP3 H196050 11.309 7.549 7.970 -2.2693 -0.2441 1.6267 +13809TIP3 H296051 11.267 7.656 8.069 0.7734 3.1130 -0.4683 +13810TIP3 OH296052 2.575 10.082 8.901 0.0503 -0.2449 0.3283 +13810TIP3 H196053 2.639 10.112 8.965 -0.0229 1.3055 -0.2678 +13810TIP3 H296054 2.618 10.009 8.857 1.6305 0.9854 -0.3205 +13811TIP3 OH296055 11.197 3.098 13.936 -0.0301 -0.2271 -0.0444 +13811TIP3 H196056 11.238 3.162 13.878 -0.6266 1.7871 1.6460 +13811TIP3 H296057 11.129 3.057 13.883 0.0394 0.8930 -1.0253 +13812TIP3 OH296058 10.385 10.542 13.166 -0.0572 -0.3442 -0.4542 +13812TIP3 H196059 10.465 10.582 13.201 0.7512 -1.4839 -0.8947 +13812TIP3 H296060 10.334 10.518 13.243 0.0921 0.2871 -0.1568 +13813TIP3 OH296061 9.663 5.317 8.464 -0.0300 0.9085 -0.6232 +13813TIP3 H196062 9.596 5.284 8.405 0.9981 -3.2779 0.2541 +13813TIP3 H296063 9.615 5.343 8.543 -0.7932 -0.4757 -0.6035 +13814TIP3 OH296064 10.702 8.672 13.752 -0.9238 -0.6327 0.2515 +13814TIP3 H196065 10.765 8.643 13.687 -1.2677 -1.0724 0.1089 +13814TIP3 H296066 10.687 8.594 13.806 -0.3157 -0.1555 1.1268 +13815TIP3 OH296067 7.810 4.197 8.492 -0.1485 0.5198 0.0243 +13815TIP3 H196068 7.790 4.227 8.581 -0.3960 0.1339 0.1075 +13815TIP3 H296069 7.764 4.258 8.435 1.0816 1.5634 0.1060 +13816TIP3 OH296070 5.518 2.166 11.207 -0.2408 -0.1515 0.3629 +13816TIP3 H196071 5.516 2.261 11.196 -0.1750 -0.3231 -1.3425 +13816TIP3 H296072 5.537 2.153 11.300 0.8448 1.5196 0.4160 +13817TIP3 OH296073 3.014 9.645 11.715 -0.1575 0.5890 0.0084 +13817TIP3 H196074 2.970 9.627 11.632 0.1191 0.1770 -0.0507 +13817TIP3 H296075 3.042 9.736 11.708 -1.1710 0.9274 0.1281 +13818TIP3 OH296076 2.113 9.186 9.501 -0.2241 -0.2110 0.2896 +13818TIP3 H196077 2.164 9.165 9.423 -2.3150 1.4022 -1.6637 +13818TIP3 H296078 2.055 9.257 9.473 -0.7913 0.7281 3.4609 +13819TIP3 OH296079 7.747 3.529 9.564 0.5028 0.1885 -0.8032 +13819TIP3 H196080 7.803 3.460 9.599 -0.1694 0.0499 0.0053 +13819TIP3 H296081 7.802 3.608 9.568 1.4689 -0.3632 -2.2433 +13820TIP3 OH296082 6.688 7.316 11.927 -0.1642 -0.4944 -0.7473 +13820TIP3 H196083 6.616 7.369 11.893 -0.5577 -0.5790 -0.0581 +13820TIP3 H296084 6.767 7.360 11.896 -0.4967 0.2512 -0.5506 +13821TIP3 OH296085 6.462 2.137 9.600 0.1250 0.2060 -0.1638 +13821TIP3 H196086 6.433 2.071 9.538 -1.0441 0.9488 -0.4303 +13821TIP3 H296087 6.493 2.209 9.546 0.1770 0.4016 0.1216 +13822TIP3 OH296088 10.319 1.226 10.151 -0.2123 -0.0988 0.0262 +13822TIP3 H196089 10.256 1.251 10.083 0.3204 -0.4389 -0.6102 +13822TIP3 H296090 10.388 1.292 10.145 0.2173 -0.5717 -0.2965 +13823TIP3 OH296091 10.586 5.874 8.109 -0.3524 0.4446 -0.5430 +13823TIP3 H196092 10.565 5.945 8.170 -2.0829 -0.8977 0.4893 +13823TIP3 H296093 10.567 5.911 8.023 -0.0105 1.6383 -0.1328 +13824TIP3 OH296094 1.157 6.223 7.222 -0.1442 1.0257 -0.1904 +13824TIP3 H196095 1.143 6.317 7.224 -0.6599 1.0062 -1.5422 +13824TIP3 H296096 1.069 6.186 7.209 0.1953 0.4447 -0.9488 +13825TIP3 OH296097 7.104 8.249 9.810 -0.6596 1.0476 -0.2238 +13825TIP3 H196098 7.052 8.175 9.779 0.0194 0.2631 0.4348 +13825TIP3 H296099 7.166 8.266 9.739 2.4076 -2.1983 1.3253 +13826TIP3 OH296100 2.963 6.052 8.438 0.2335 0.7072 -0.5235 +13826TIP3 H196101 3.055 6.076 8.454 -0.3532 0.9326 3.4022 +13826TIP3 H296102 2.915 6.135 8.448 -0.5625 0.2466 -0.4782 +13827TIP3 OH296103 9.381 4.869 13.170 -0.0743 -0.0564 0.0619 +13827TIP3 H196104 9.289 4.864 13.147 -0.0557 -0.4944 0.0691 +13827TIP3 H296105 9.413 4.779 13.162 0.4521 0.1600 -0.3508 +13828TIP3 OH296106 1.704 8.614 8.089 -0.5837 0.1723 -0.3983 +13828TIP3 H196107 1.798 8.611 8.070 -0.4830 0.9588 -0.0591 +13828TIP3 H296108 1.668 8.670 8.020 -0.9240 -0.6962 -0.9475 +13829TIP3 OH296109 5.820 2.427 14.113 -0.7388 0.0869 -0.2107 +13829TIP3 H196110 5.820 2.521 14.097 -2.0332 -0.0340 -1.0069 +13829TIP3 H296111 5.806 2.387 14.027 0.2613 -0.8584 0.0416 +13830TIP3 OH296112 9.705 9.107 10.607 -0.1268 0.1867 0.2900 +13830TIP3 H196113 9.748 9.030 10.571 0.9616 0.7391 0.3668 +13830TIP3 H296114 9.769 9.178 10.596 -1.6726 1.4627 -1.2880 +13831TIP3 OH296115 0.077 8.082 12.587 -0.1977 0.2476 -0.2070 +13831TIP3 H196116 0.082 8.108 12.679 2.5215 -0.2328 -0.1533 +13831TIP3 H296117 0.047 7.990 12.590 0.2298 0.1221 0.2137 +13832TIP3 OH296118 1.813 7.373 13.345 -0.2973 0.1237 0.5622 +13832TIP3 H196119 1.831 7.388 13.438 0.3860 -0.1840 0.4862 +13832TIP3 H296120 1.718 7.378 13.338 -0.2414 3.2209 0.7408 +13833TIP3 OH296121 5.886 4.828 13.330 -0.1631 -0.2870 0.2793 +13833TIP3 H196122 5.916 4.823 13.239 -1.4070 0.0790 -0.1673 +13833TIP3 H296123 5.959 4.793 13.381 2.1341 2.9615 -0.4928 +13834TIP3 OH296124 5.858 8.624 10.048 0.1280 0.0321 -0.4898 +13834TIP3 H196125 5.780 8.569 10.043 -0.4165 -0.6283 5.9999 +13834TIP3 H296126 5.931 8.563 10.042 -0.2018 -0.4224 0.0262 +13835TIP3 OH296127 3.622 0.773 10.493 0.4400 -0.6870 -0.2860 +13835TIP3 H196128 3.568 0.852 10.499 0.5718 -0.6349 0.2738 +13835TIP3 H296129 3.561 0.701 10.505 0.5310 -0.6182 0.6540 +13836TIP3 OH296130 1.221 6.777 8.225 0.0029 -0.4220 0.5061 +13836TIP3 H196131 1.262 6.692 8.211 1.4558 0.5554 -1.8866 +13836TIP3 H296132 1.269 6.816 8.298 2.8090 0.2222 -1.4953 +13837TIP3 OH296133 6.581 4.590 10.865 -0.3746 0.4631 0.2661 +13837TIP3 H196134 6.653 4.627 10.917 1.3962 0.6291 -2.1622 +13837TIP3 H296135 6.543 4.666 10.820 1.0671 -0.1186 -2.1001 +13838TIP3 OH296136 5.251 6.138 14.780 0.1860 -0.5035 0.1365 +13838TIP3 H196137 5.326 6.188 14.749 -0.3424 -0.8676 -1.8889 +13838TIP3 H296138 5.268 6.124 14.873 1.8101 0.8111 0.0839 +13839TIP3 OH296139 5.183 9.850 9.235 0.1442 0.0397 0.4564 +13839TIP3 H196140 5.109 9.855 9.175 -0.8525 0.8778 1.6827 +13839TIP3 H296141 5.237 9.926 9.213 -1.1565 1.4054 1.7281 +13840TIP3 OH296142 5.981 6.464 12.153 -0.5411 -0.1803 -0.1522 +13840TIP3 H196143 5.957 6.532 12.089 0.4939 -0.9587 -1.4051 +13840TIP3 H296144 6.014 6.513 12.228 0.6670 0.7363 -1.2297 +13841TIP3 OH296145 2.020 1.548 12.072 -0.1882 0.1399 -0.2576 +13841TIP3 H196146 2.097 1.583 12.117 -1.1665 1.1999 0.6541 +13841TIP3 H296147 2.055 1.508 11.993 1.3286 0.3512 0.2731 +13842TIP3 OH296148 11.269 3.646 7.389 -0.4099 -0.0912 -0.3426 +13842TIP3 H196149 11.312 3.568 7.353 0.8253 -0.2728 1.4004 +13842TIP3 H296150 11.205 3.671 7.322 0.2518 -1.6695 -1.6375 +13843TIP3 OH296151 0.186 8.864 13.474 -0.0006 0.1835 0.5381 +13843TIP3 H196152 0.171 8.776 13.438 0.7033 0.4311 -0.3723 +13843TIP3 H296153 0.099 8.905 13.473 0.1626 0.6056 -2.0240 +13844TIP3 OH296154 4.353 3.784 11.729 0.2237 -0.2236 0.0699 +13844TIP3 H196155 4.416 3.714 11.745 -0.1505 -0.4706 0.4605 +13844TIP3 H296156 4.347 3.789 11.633 0.9115 -0.1249 0.0219 +13845TIP3 OH296157 9.027 8.974 12.625 -0.2998 -0.6307 -0.7682 +13845TIP3 H196158 8.968 8.905 12.655 0.7568 -0.8580 0.9414 +13845TIP3 H296159 9.113 8.932 12.621 0.4177 0.6013 0.6038 +13846TIP3 OH296160 8.922 2.016 14.334 0.8412 -0.5252 -0.1960 +13846TIP3 H196161 8.905 2.096 14.382 -0.0673 -0.7716 -0.0909 +13846TIP3 H296162 8.958 1.955 14.399 -0.7939 -1.0037 0.3043 +13847TIP3 OH296163 7.718 5.610 8.394 0.0164 -0.2553 -0.4478 +13847TIP3 H196164 7.627 5.583 8.405 -0.9420 2.6899 -0.3670 +13847TIP3 H296165 7.723 5.642 8.305 1.1713 -0.9346 -0.6483 +13848TIP3 OH296166 0.374 8.945 11.537 -0.2327 0.4303 0.2351 +13848TIP3 H196167 0.454 8.903 11.506 -0.0891 0.2042 0.8989 +13848TIP3 H296168 0.378 9.034 11.502 -1.0826 -0.3792 -2.1332 +13849TIP3 OH296169 6.726 2.804 8.400 -0.2153 0.0347 0.1762 +13849TIP3 H196170 6.715 2.797 8.305 3.8602 -0.9140 -0.4267 +13849TIP3 H296171 6.799 2.866 8.410 -0.3863 -0.0931 2.6732 +13850TIP3 OH296172 1.462 1.771 8.351 0.4366 0.7108 0.0173 +13850TIP3 H196173 1.461 1.833 8.424 2.0205 1.0741 -0.2209 +13850TIP3 H296174 1.372 1.739 8.344 -0.7001 3.7084 -0.4856 +13851TIP3 OH296175 4.245 1.392 14.333 -0.1543 0.2318 0.2330 +13851TIP3 H196176 4.159 1.381 14.374 -0.5569 -0.1092 -0.6631 +13851TIP3 H296177 4.261 1.308 14.289 0.8374 0.1405 0.7574 +13852TIP3 OH296178 10.525 3.060 9.291 0.1538 0.4636 0.6680 +13852TIP3 H196179 10.566 3.099 9.214 0.1038 0.6566 0.7392 +13852TIP3 H296180 10.592 3.066 9.359 -0.2000 1.3188 0.9449 +13853TIP3 OH296181 2.386 -0.015 9.368 -0.1887 -0.0434 -0.8158 +13853TIP3 H196182 2.425 0.072 9.376 -1.6569 0.5502 0.3374 +13853TIP3 H296183 2.346 -0.015 9.281 1.2802 -0.2373 -1.5321 +13854TIP3 OH296184 3.067 3.481 10.709 0.1799 -0.2541 -0.0013 +13854TIP3 H196185 3.114 3.448 10.785 -0.9552 -2.8952 -0.3463 +13854TIP3 H296186 3.124 3.460 10.635 0.6542 1.0640 -0.0377 +13855TIP3 OH296187 6.164 8.308 8.032 0.5248 -0.2365 0.4990 +13855TIP3 H196188 6.162 8.215 8.051 0.6106 -0.2562 0.4155 +13855TIP3 H296189 6.251 8.323 7.993 0.7602 -0.0047 1.1004 +13856TIP3 OH296190 9.150 7.697 9.158 0.3920 0.0364 0.0136 +13856TIP3 H196191 9.240 7.677 9.134 0.4662 1.1573 -0.7350 +13856TIP3 H296192 9.097 7.635 9.107 0.7320 -0.6164 0.4488 +13857TIP3 OH296193 6.703 2.981 10.269 -0.1264 -0.4736 0.0394 +13857TIP3 H196194 6.797 2.966 10.281 -0.4604 -3.2248 -0.1030 +13857TIP3 H296195 6.662 2.901 10.300 -2.2050 -0.7474 -2.9790 +13858TIP3 OH296196 7.878 6.294 11.526 0.4790 0.2574 0.2237 +13858TIP3 H196197 7.911 6.363 11.583 0.6663 0.2066 0.1768 +13858TIP3 H296198 7.804 6.257 11.574 -1.2627 2.1616 -0.8318 +13859TIP3 OH296199 8.480 9.718 12.143 0.3780 -0.0668 0.0614 +13859TIP3 H196200 8.513 9.629 12.127 0.6019 -0.5764 2.8909 +13859TIP3 H296201 8.536 9.774 12.089 3.4985 -1.2692 1.7894 +13860TIP3 OH296202 7.129 5.808 12.719 0.3203 -0.1372 -0.6862 +13860TIP3 H196203 7.108 5.750 12.646 1.7074 0.9458 -2.0265 +13860TIP3 H296204 7.185 5.876 12.680 0.6030 0.8294 1.2719 +13861TIP3 OH296205 3.917 3.309 14.128 0.3627 0.0660 0.2256 +13861TIP3 H196206 3.995 3.261 14.101 0.1952 -0.3725 0.5102 +13861TIP3 H296207 3.932 3.399 14.098 0.3661 -0.3118 -0.9553 +13862TIP3 OH296208 9.352 6.063 14.153 0.2859 0.0749 -0.1847 +13862TIP3 H196209 9.439 6.069 14.114 0.1509 -2.8527 -1.2414 +13862TIP3 H296210 9.312 6.148 14.137 2.3122 0.9023 -1.2546 +13863TIP3 OH296211 10.850 4.913 14.513 0.0961 0.0827 0.4055 +13863TIP3 H196212 10.915 4.895 14.581 0.7991 -0.8992 -0.4996 +13863TIP3 H296213 10.796 4.983 14.550 0.3545 -0.5403 2.0269 +13864TIP3 OH296214 0.679 1.007 10.453 0.0083 0.2194 -0.3705 +13864TIP3 H196215 0.739 1.078 10.432 0.7525 -0.3370 -0.1854 +13864TIP3 H296216 0.646 0.978 10.369 -1.2717 1.5913 -0.3708 +13865TIP3 OH296217 5.176 1.594 11.312 0.0067 1.0462 0.4583 +13865TIP3 H196218 5.106 1.529 11.323 1.2946 -0.5477 -0.3377 +13865TIP3 H296219 5.219 1.597 11.398 -1.2091 2.2932 1.0548 +13866TIP3 OH296220 11.389 8.563 12.576 0.2498 0.2119 -0.1644 +13866TIP3 H196221 11.333 8.574 12.653 2.7388 -0.3957 1.8733 +13866TIP3 H296222 11.398 8.468 12.566 2.4578 0.2472 0.8664 +13867TIP3 OH296223 6.879 8.765 10.242 -0.2384 -0.0160 -0.3112 +13867TIP3 H196224 6.902 8.707 10.315 -2.2498 0.8833 1.1181 +13867TIP3 H296225 6.909 8.717 10.164 2.1270 -0.9362 1.0540 +13868TIP3 OH296226 4.987 1.980 10.970 0.2269 0.1869 0.1853 +13868TIP3 H196227 4.979 1.938 11.056 0.5434 -1.5536 -0.5823 +13868TIP3 H296228 5.081 1.982 10.953 0.1359 -0.0067 -0.3542 +13869TIP3 OH296229 5.338 2.864 10.938 -0.3574 -0.3195 0.1560 +13869TIP3 H196230 5.385 2.909 10.867 -1.9690 -1.1028 -1.4898 +13869TIP3 H296231 5.339 2.927 11.010 2.6959 -0.0901 0.0446 +13870TIP3 OH296232 6.985 7.800 14.754 -0.0127 0.0481 0.2232 +13870TIP3 H196233 6.961 7.719 14.711 -0.0357 0.0836 0.1698 +13870TIP3 H296234 7.018 7.856 14.684 2.0088 -0.6672 0.5617 +13871TIP3 OH296235 7.165 10.866 11.535 -0.0114 0.1017 -0.0030 +13871TIP3 H196236 7.128 10.795 11.589 -0.6873 0.0843 -0.4822 +13871TIP3 H296237 7.255 10.838 11.518 -0.3281 -0.7476 -0.3540 +13872TIP3 OH296238 4.253 7.434 12.547 -0.1552 0.3192 -0.1739 +13872TIP3 H196239 4.294 7.359 12.504 0.1743 0.4321 -0.0645 +13872TIP3 H296240 4.327 7.485 12.582 -0.4360 -0.5947 1.9141 +13873TIP3 OH296241 8.418 11.310 10.354 -0.5570 -0.2794 0.2995 +13873TIP3 H196242 8.511 11.331 10.346 -0.4828 0.4904 2.3891 +13873TIP3 H296243 8.374 11.374 10.298 0.0214 2.0366 2.2730 +13874TIP3 OH296244 5.643 0.770 10.093 0.0533 0.1594 -0.6042 +13874TIP3 H196245 5.677 0.681 10.103 -0.7965 0.0864 2.4621 +13874TIP3 H296246 5.549 0.758 10.081 -0.3080 0.6146 1.4404 +13875TIP3 OH296247 11.172 1.406 9.926 0.2439 -0.0505 -0.1718 +13875TIP3 H196248 11.101 1.353 9.963 0.2644 0.7990 1.1432 +13875TIP3 H296249 11.251 1.353 9.941 0.0868 -0.2902 -0.1870 +13876TIP3 OH296250 4.926 2.222 10.586 0.2071 0.2671 -0.1177 +13876TIP3 H196251 5.002 2.278 10.601 0.6755 -0.2995 -0.3447 +13876TIP3 H296252 4.902 2.191 10.674 0.3943 0.2432 -0.0746 +13877TIP3 OH296253 8.853 7.161 12.939 0.5091 -0.0580 0.2080 +13877TIP3 H196254 8.912 7.210 12.996 -0.1454 1.7777 -0.5922 +13877TIP3 H296255 8.843 7.217 12.862 -1.7690 -0.5973 0.0498 +13878TIP3 OH296256 11.230 3.611 9.461 -0.5049 -0.3116 0.6910 +13878TIP3 H196257 11.267 3.526 9.436 -0.5818 -0.6540 1.7071 +13878TIP3 H296258 11.164 3.591 9.527 -1.3861 0.4434 0.0782 +13879TIP3 OH296259 1.945 6.239 13.896 -0.0223 -0.3919 -0.3944 +13879TIP3 H196260 1.896 6.284 13.826 -0.2573 -1.8398 -1.2048 +13879TIP3 H296261 2.009 6.304 13.926 -1.8110 1.2599 0.0761 +13880TIP3 OH296262 2.483 9.354 15.164 -0.7717 -0.2110 -0.1189 +13880TIP3 H196263 2.572 9.358 15.200 -0.3851 -0.8721 -0.9419 +13880TIP3 H296264 2.486 9.409 15.086 -0.6947 -1.2841 -0.8930 +13881TIP3 OH296265 9.667 10.334 13.117 -0.1161 0.0549 0.4292 +13881TIP3 H196266 9.653 10.367 13.206 -1.5146 -0.7823 0.5432 +13881TIP3 H296267 9.691 10.242 13.129 -0.3628 -0.0768 -0.0496 +13882TIP3 OH296268 4.663 10.019 9.463 0.4678 -0.0094 0.0137 +13882TIP3 H196269 4.643 10.022 9.557 3.0463 -1.1182 0.6828 +13882TIP3 H296270 4.630 9.934 9.434 0.8348 -0.2268 0.2279 +13883TIP3 OH296271 7.976 0.114 13.963 -0.4903 -0.1571 0.0371 +13883TIP3 H196272 7.936 0.144 13.882 0.3595 -0.9834 -0.7143 +13883TIP3 H296273 8.010 0.027 13.942 0.1546 -0.1875 1.1416 +13884TIP3 OH296274 6.834 10.036 9.508 0.1340 -0.2397 0.4898 +13884TIP3 H196275 6.782 10.111 9.480 -1.1257 -0.4654 2.1051 +13884TIP3 H296276 6.776 9.961 9.494 1.3157 -0.9549 -0.9537 +13885TIP3 OH296277 0.980 5.903 7.925 0.3494 0.3744 0.2332 +13885TIP3 H196278 0.973 5.989 7.885 -0.3957 -0.3502 -1.2713 +13885TIP3 H296279 0.933 5.911 8.008 0.2519 1.4070 0.0829 +13886TIP3 OH296280 0.764 4.267 12.258 -0.2149 -0.0031 0.1877 +13886TIP3 H196281 0.698 4.218 12.307 -1.2010 -0.3615 -1.4193 +13886TIP3 H296282 0.787 4.210 12.185 -0.9662 1.6155 -1.3953 +13887TIP3 OH296283 3.986 2.533 13.500 -0.1749 0.0328 -0.0366 +13887TIP3 H196284 4.062 2.521 13.556 0.1693 -2.5948 -0.9440 +13887TIP3 H296285 3.915 2.556 13.560 0.1781 -2.6950 1.5535 +13888TIP3 OH296286 9.806 1.355 9.116 0.4784 0.1543 0.0004 +13888TIP3 H196287 9.858 1.282 9.148 2.0482 1.0826 -0.3249 +13888TIP3 H296288 9.781 1.331 9.027 -0.1731 -0.5359 0.3553 +13889TIP3 OH296289 3.929 6.228 8.907 -0.3199 0.3449 -0.7517 +13889TIP3 H196290 3.851 6.192 8.864 0.2693 -0.5695 -1.0975 +13889TIP3 H296291 3.932 6.185 8.992 -0.1774 0.3511 -0.7527 +13890TIP3 OH296292 2.400 6.102 9.094 -0.9163 0.6356 -0.0210 +13890TIP3 H196293 2.474 6.162 9.088 -0.7506 0.3440 -1.1001 +13890TIP3 H296294 2.394 6.062 9.007 -1.5129 -0.3301 0.4463 +13891TIP3 OH296295 5.711 7.276 8.517 0.0980 -0.3672 -0.3621 +13891TIP3 H196296 5.725 7.370 8.528 -0.5029 -0.2706 -0.3404 +13891TIP3 H296297 5.665 7.250 8.597 2.8420 -1.2774 1.0378 +13892TIP3 OH296298 4.737 10.218 8.192 -0.1050 0.1408 -0.3263 +13892TIP3 H196299 4.776 10.131 8.204 1.9313 0.5556 -2.9673 +13892TIP3 H296300 4.768 10.269 8.266 -0.9049 -1.1905 0.9875 +13893TIP3 OH296301 11.083 7.762 11.779 -0.5121 -0.9515 -0.0263 +13893TIP3 H196302 11.140 7.720 11.714 0.9263 0.2337 0.4121 +13893TIP3 H296303 11.140 7.778 11.854 -1.6244 -0.3926 0.7294 +13894TIP3 OH296304 0.254 10.955 14.329 -0.2244 -0.3981 -0.6112 +13894TIP3 H196305 0.254 11.016 14.402 0.3958 1.0681 -1.7960 +13894TIP3 H296306 0.346 10.950 14.302 -0.1359 -2.4273 -0.1000 +13895TIP3 OH296307 6.345 11.186 8.695 -0.0605 -0.3676 0.3353 +13895TIP3 H196308 6.253 11.175 8.672 0.1378 -1.7595 0.1108 +13895TIP3 H296309 6.386 11.219 8.615 -0.3168 -0.0009 0.3549 +13896TIP3 OH296310 10.677 8.094 11.006 -0.0426 -0.1101 0.0632 +13896TIP3 H196311 10.645 8.171 11.053 -0.6468 0.4228 -1.1892 +13896TIP3 H296312 10.658 8.020 11.065 -3.6023 0.1610 -0.5580 +13897TIP3 OH296313 1.345 1.644 7.497 -0.1983 0.1049 -0.0608 +13897TIP3 H196314 1.392 1.725 7.517 -1.8572 1.4485 -1.3135 +13897TIP3 H296315 1.253 1.667 7.503 -0.7321 -1.8793 0.1480 +13898TIP3 OH296316 8.222 9.941 12.658 0.0440 0.1236 -0.4453 +13898TIP3 H196317 8.190 9.851 12.662 -0.8339 0.4763 0.9466 +13898TIP3 H296318 8.172 9.980 12.586 -2.4110 0.5047 1.3256 +13899TIP3 OH296319 4.636 5.010 10.380 0.3012 -0.0322 -0.4386 +13899TIP3 H196320 4.640 4.935 10.321 1.1765 -0.8228 0.6058 +13899TIP3 H296321 4.676 4.980 10.461 -0.1607 1.2833 0.3133 +13900TIP3 OH296322 7.997 9.019 14.866 0.1006 0.7840 -1.1754 +13900TIP3 H196323 8.024 9.071 14.942 -1.0673 -0.3321 0.0523 +13900TIP3 H296324 7.959 9.083 14.806 -0.3794 1.5026 -0.1396 +13901TIP3 OH296325 4.176 6.761 8.402 -0.0951 0.3270 -0.2587 +13901TIP3 H196326 4.206 6.835 8.455 4.1279 -2.3232 1.6186 +13901TIP3 H296327 4.094 6.734 8.443 -0.3584 2.3200 0.6556 +13902TIP3 OH296328 10.392 3.003 12.722 0.0169 -0.2928 0.5522 +13902TIP3 H196329 10.473 3.040 12.687 1.0902 -1.4065 1.7510 +13902TIP3 H296330 10.333 3.078 12.730 1.0499 0.6077 0.0272 +13903TIP3 OH296331 2.697 5.830 14.468 0.3009 -0.0760 0.3887 +13903TIP3 H196332 2.746 5.813 14.548 1.4817 -0.5491 -0.4049 +13903TIP3 H296333 2.759 5.812 14.397 -0.1427 2.0799 -0.6219 +13904TIP3 OH296334 8.866 6.934 10.491 0.1922 -0.3218 0.1952 +13904TIP3 H196335 8.798 6.984 10.536 1.5158 1.9940 -0.2289 +13904TIP3 H296336 8.871 6.851 10.539 -1.7699 0.0972 1.2268 +13905TIP3 OH296337 4.422 0.777 12.707 -0.3790 -0.3116 -0.1149 +13905TIP3 H196338 4.457 0.702 12.755 2.6504 1.5136 0.7572 +13905TIP3 H296339 4.419 0.747 12.616 1.7721 -1.2422 0.0469 +13906TIP3 OH296340 7.614 1.991 9.634 -0.2400 0.4931 0.6796 +13906TIP3 H196341 7.667 2.067 9.610 -0.3815 0.4791 0.3236 +13906TIP3 H296342 7.648 1.920 9.579 -1.1308 0.6602 -0.1150 +13907TIP3 OH296343 8.009 0.283 10.595 0.6165 -0.6108 0.0709 +13907TIP3 H196344 7.987 0.368 10.556 0.5248 -0.5303 0.2903 +13907TIP3 H296345 8.002 0.299 10.690 2.0969 -0.4643 0.1674 +13908TIP3 OH296346 2.605 6.205 12.944 -0.7352 0.1865 -0.0127 +13908TIP3 H196347 2.526 6.164 12.910 1.1178 -2.0834 -1.9367 +13908TIP3 H296348 2.655 6.134 12.984 0.0912 1.6685 1.7719 +13909TIP3 OH296349 8.754 1.960 8.912 0.2669 -0.0828 0.6640 +13909TIP3 H196350 8.813 2.002 8.974 -0.0375 -1.2349 1.7862 +13909TIP3 H296351 8.737 2.026 8.845 1.7880 0.6927 1.0160 +13910TIP3 OH296352 11.362 5.203 14.766 -0.2746 -0.7700 0.1164 +13910TIP3 H196353 11.349 5.182 14.859 -4.2576 -0.8518 -0.3045 +13910TIP3 H296354 11.410 5.286 14.767 -2.1264 0.3999 2.3652 +13911TIP3 OH296355 2.396 4.572 12.864 0.3816 -0.3098 -0.0308 +13911TIP3 H196356 2.441 4.499 12.908 2.2521 0.1269 -1.0863 +13911TIP3 H296357 2.449 4.649 12.886 -2.4472 1.1557 2.4210 +13912TIP3 OH296358 10.685 7.497 8.491 -0.3954 0.4023 0.2122 +13912TIP3 H196359 10.632 7.418 8.493 -2.2580 1.4406 -2.5464 +13912TIP3 H296360 10.640 7.558 8.549 -0.4104 0.2806 0.3282 +13913TIP3 OH296361 2.391 7.970 11.934 -0.1302 -0.3823 -0.2547 +13913TIP3 H196362 2.343 7.917 11.871 -0.8303 -0.0520 -0.0116 +13913TIP3 H296363 2.419 8.047 11.885 0.1646 -0.5778 -0.3973 +13914TIP3 OH296364 9.645 0.781 10.520 0.0094 -0.0944 -0.4982 +13914TIP3 H196365 9.560 0.742 10.538 0.7789 -0.9948 1.5790 +13914TIP3 H296366 9.687 0.788 10.606 1.4985 1.6342 -1.2789 +13915TIP3 OH296367 11.035 2.982 13.718 0.0329 0.0587 0.1919 +13915TIP3 H196368 10.993 2.999 13.634 0.9723 -0.6020 -0.4431 +13915TIP3 H296369 11.084 2.901 13.703 0.0633 -0.1593 1.4376 +13916TIP3 OH296370 3.442 1.026 11.927 0.5492 -0.1544 0.0086 +13916TIP3 H196371 3.491 0.952 11.963 3.0135 0.9378 -0.8405 +13916TIP3 H296372 3.510 1.091 11.907 -1.3862 1.7877 -0.5523 +13917TIP3 OH296373 8.093 0.830 13.625 -0.4063 0.0841 0.1627 +13917TIP3 H196374 8.026 0.800 13.564 -1.3047 0.9886 0.6664 +13917TIP3 H296375 8.044 0.857 13.703 0.5856 0.3554 0.7122 +13918TIP3 OH296376 3.952 10.684 9.294 0.2586 0.5226 0.1300 +13918TIP3 H196377 3.934 10.598 9.255 1.0824 0.3727 0.0522 +13918TIP3 H296378 3.926 10.747 9.227 0.1119 0.3117 -0.0111 +13919TIP3 OH296379 2.033 7.089 7.586 0.2604 0.1937 -0.7384 +13919TIP3 H196380 2.045 7.043 7.669 -1.0677 2.2534 0.7017 +13919TIP3 H296381 1.956 7.048 7.547 1.4902 -1.4851 -1.5549 +13920TIP3 OH296382 4.702 6.988 10.747 0.5247 0.0250 -0.0166 +13920TIP3 H196383 4.697 6.910 10.802 -1.4980 -0.4727 -0.7989 +13920TIP3 H296384 4.781 7.033 10.776 0.8296 -1.4434 1.6125 +13921TIP3 OH296385 10.286 3.760 9.147 0.5178 0.1188 -0.0986 +13921TIP3 H196386 10.275 3.825 9.216 -0.0213 0.9309 -0.9208 +13921TIP3 H296387 10.250 3.679 9.183 -1.6122 1.0028 -0.1342 +13922TIP3 OH296388 6.432 5.431 15.047 0.0903 0.3164 -0.0842 +13922TIP3 H196389 6.363 5.365 15.061 -1.0535 1.2615 -1.0227 +13922TIP3 H296390 6.426 5.452 14.954 1.6619 0.4489 -0.1743 +13923TIP3 OH296391 8.857 9.248 8.993 -0.8218 0.1227 0.0045 +13923TIP3 H196392 8.893 9.332 9.022 -1.8111 0.4585 0.3034 +13923TIP3 H296393 8.924 9.213 8.933 -0.3855 1.1060 -0.1086 +13924TIP3 OH296394 4.708 8.042 12.812 -0.0818 -0.6552 -0.0710 +13924TIP3 H196395 4.762 8.062 12.888 -2.9520 0.6589 1.8046 +13924TIP3 H296396 4.728 8.112 12.749 -1.5338 1.5233 1.7424 +13925TIP3 OH296397 10.173 4.984 9.914 0.1277 0.4616 -0.4461 +13925TIP3 H196398 10.184 4.890 9.907 1.6255 0.6447 -0.8865 +13925TIP3 H296399 10.085 5.001 9.877 -0.2074 -0.7508 -0.2291 +13926TIP3 OH296400 4.966 1.768 12.965 0.2123 -0.1137 -0.2062 +13926TIP3 H196401 4.950 1.836 12.900 0.8945 0.3504 0.0960 +13926TIP3 H296402 4.906 1.788 13.036 0.2245 0.0188 -0.2331 +13927TIP3 OH296403 3.639 3.116 12.428 0.0722 -0.6675 0.5929 +13927TIP3 H196404 3.611 3.057 12.498 -0.2863 1.2431 2.1092 +13927TIP3 H296405 3.734 3.118 12.435 0.0414 -0.5409 0.9490 +13928TIP3 OH296406 5.801 9.216 10.344 0.5628 0.3835 0.1476 +13928TIP3 H196407 5.811 9.228 10.249 -0.4610 -1.3984 -0.2235 +13928TIP3 H296408 5.795 9.122 10.356 -1.9258 0.6450 1.6698 +13929TIP3 OH296409 6.971 11.044 12.758 -0.6075 -0.1134 0.5684 +13929TIP3 H196410 7.019 11.099 12.819 -1.0709 -0.3402 1.1469 +13929TIP3 H296411 6.883 11.081 12.756 -1.1169 -1.1846 1.4680 +13930TIP3 OH296412 0.149 3.778 7.927 0.0921 -0.7863 0.0253 +13930TIP3 H196413 0.154 3.714 7.998 1.0742 -2.2677 -1.3212 +13930TIP3 H296414 0.225 3.835 7.942 0.1640 -0.9514 0.2974 +13931TIP3 OH296415 6.716 6.084 10.974 -0.7981 -0.3488 -0.2873 +13931TIP3 H196416 6.693 6.003 10.930 0.6955 -0.8480 -0.2150 +13931TIP3 H296417 6.747 6.142 10.905 -0.8366 -0.2258 -0.2030 +13932TIP3 OH296418 10.088 6.200 12.910 0.3421 0.2034 -0.1284 +13932TIP3 H196419 10.046 6.130 12.859 -1.2817 -0.2017 1.6538 +13932TIP3 H296420 10.038 6.278 12.888 0.7879 0.3925 -0.4887 +13933TIP3 OH296421 0.767 11.264 14.088 0.0341 -0.1410 0.3980 +13933TIP3 H196422 0.711 11.307 14.152 0.4664 0.6641 0.2451 +13933TIP3 H296423 0.854 11.301 14.103 0.0559 0.4042 -0.9397 +13934TIP3 OH296424 7.575 7.140 10.293 0.4563 -0.5871 -0.3394 +13934TIP3 H196425 7.501 7.080 10.285 0.5347 -0.7464 0.1509 +13934TIP3 H296426 7.621 7.132 10.209 -0.9345 0.6541 -1.2719 +13935TIP3 OH296427 9.753 2.245 14.350 0.1690 0.5844 -0.0918 +13935TIP3 H196428 9.840 2.211 14.373 0.3916 0.9934 -0.3148 +13935TIP3 H296429 9.714 2.268 14.434 0.1386 0.0707 0.0369 +13936TIP3 OH296430 6.116 3.920 12.046 -0.2905 -0.2971 -0.0345 +13936TIP3 H196431 6.148 4.007 12.071 -1.2477 0.1920 -0.4925 +13936TIP3 H296432 6.034 3.936 12.000 -0.4730 -1.4468 -0.1426 +13937TIP3 OH296433 7.426 7.539 10.144 -0.0109 -0.2057 0.3523 +13937TIP3 H196434 7.448 7.622 10.103 -0.1038 1.2208 2.9839 +13937TIP3 H296435 7.333 7.526 10.124 0.1183 0.0962 -0.4506 +13938TIP3 OH296436 7.775 8.567 9.459 -0.3582 0.0969 -0.2027 +13938TIP3 H196437 7.724 8.638 9.419 -0.2505 -0.1225 -0.7451 +13938TIP3 H296438 7.843 8.612 9.509 0.0604 0.3815 -1.0021 +13939TIP3 OH296439 6.757 2.505 10.883 0.0458 0.2983 -0.8215 +13939TIP3 H196440 6.776 2.582 10.830 -0.6181 0.3334 -1.0096 +13939TIP3 H296441 6.681 2.529 10.935 0.9650 0.4410 0.5183 +13940TIP3 OH296442 2.239 3.896 10.866 0.1417 0.1560 -0.9575 +13940TIP3 H196443 2.193 3.962 10.815 -0.0453 -0.5513 -1.7391 +13940TIP3 H296444 2.208 3.813 10.830 0.1750 -0.3593 0.1749 +13941TIP3 OH296445 8.676 7.666 10.279 0.2798 -0.1310 -0.5830 +13941TIP3 H196446 8.657 7.575 10.301 -1.5179 0.7430 2.0766 +13941TIP3 H296447 8.607 7.692 10.219 0.0028 -0.1749 -0.2853 +13942TIP3 OH296448 9.857 8.395 13.008 0.4216 -0.3528 -0.0678 +13942TIP3 H196449 9.908 8.474 13.028 0.4945 -0.8021 1.7122 +13942TIP3 H296450 9.922 8.326 12.996 0.3315 -0.2988 -0.9100 +13943TIP3 OH296451 0.456 4.897 9.686 -0.5411 -0.0243 -0.2803 +13943TIP3 H196452 0.491 4.884 9.774 -0.8873 -2.7418 -0.4624 +13943TIP3 H296453 0.528 4.938 9.637 1.0444 -1.9330 0.3357 +13944TIP3 OH296454 6.312 9.927 13.065 0.2132 0.0703 0.0523 +13944TIP3 H196455 6.260 10.006 13.050 -1.5565 -0.9796 0.3876 +13944TIP3 H296456 6.266 9.858 13.017 2.3349 -0.5936 -1.1742 +13945TIP3 OH296457 10.100 5.703 8.113 0.6522 -0.7260 0.3053 +13945TIP3 H196458 10.108 5.725 8.205 0.6277 2.0396 -0.2930 +13945TIP3 H296459 10.190 5.699 8.081 0.7134 -2.6638 0.5939 +13946TIP3 OH296460 8.980 2.318 12.381 0.0730 0.4867 0.3165 +13946TIP3 H196461 8.928 2.258 12.435 -1.8032 0.3832 -1.4501 +13946TIP3 H296462 8.927 2.397 12.375 1.2139 1.2673 0.3302 +13947TIP3 OH296463 1.290 7.471 12.191 0.3070 -0.6900 -0.2306 +13947TIP3 H196464 1.330 7.478 12.277 0.8915 0.3963 -0.5666 +13947TIP3 H296465 1.350 7.518 12.133 -0.6974 -0.3275 -1.0074 +13948TIP3 OH296466 6.214 1.542 10.286 0.0699 -0.1538 -0.5493 +13948TIP3 H196467 6.131 1.590 10.285 1.3001 2.1209 -1.2415 +13948TIP3 H296468 6.224 1.514 10.377 -0.6093 1.1376 -0.0376 +13949TIP3 OH296469 1.795 9.495 10.678 -0.1059 -0.2114 0.0033 +13949TIP3 H196470 1.708 9.475 10.645 -0.7348 0.9002 0.9237 +13949TIP3 H296471 1.794 9.465 10.769 -0.1663 1.3906 0.5757 +13950TIP3 OH296472 2.774 7.030 7.883 -0.2802 -0.3400 0.2788 +13950TIP3 H196473 2.841 6.979 7.838 -0.8090 -0.0739 -0.8815 +13950TIP3 H296474 2.718 6.965 7.925 -0.7389 -0.7267 -0.8850 +13951TIP3 OH296475 10.173 6.963 8.643 0.0698 0.0580 0.6875 +13951TIP3 H196476 10.079 6.951 8.661 -0.0611 -0.4583 -0.2990 +13951TIP3 H296477 10.216 6.925 8.720 -0.5106 -0.9370 0.5411 +13952TIP3 OH296478 0.056 6.221 12.602 -0.4215 0.0268 0.4620 +13952TIP3 H196479 0.096 6.307 12.614 1.9262 -1.1806 1.8474 +13952TIP3 H296480 0.060 6.180 12.688 -1.4501 -1.5094 -0.1776 +13953TIP3 OH296481 1.004 7.984 12.272 0.0089 -0.0335 -0.2321 +13953TIP3 H196482 1.044 8.002 12.187 -0.6437 -1.1306 -0.7829 +13953TIP3 H296483 0.950 8.061 12.290 1.4999 1.0064 0.0469 +13954TIP3 OH296484 4.444 0.240 10.614 0.1820 -0.2739 0.4085 +13954TIP3 H196485 4.373 0.177 10.618 -0.3547 0.1522 -1.3640 +13954TIP3 H296486 4.475 0.235 10.524 2.8219 -0.8776 1.2670 +13955TIP3 OH296487 7.676 5.476 7.797 -0.3203 -0.0891 0.4209 +13955TIP3 H196488 7.735 5.416 7.752 -0.1156 -1.1919 2.0599 +13955TIP3 H296489 7.626 5.421 7.857 -1.3633 1.1543 0.7514 +13956TIP3 OH296490 8.761 10.412 9.016 -0.1542 -0.0038 0.1518 +13956TIP3 H196491 8.842 10.454 8.987 -0.0192 -0.9671 -0.9757 +13956TIP3 H296492 8.738 10.457 9.097 0.2346 1.8810 -0.7250 +13957TIP3 OH296493 8.841 4.961 9.152 -0.3184 0.1095 0.3403 +13957TIP3 H196494 8.917 5.018 9.163 1.5339 -1.5886 -2.3392 +13957TIP3 H296495 8.836 4.911 9.233 0.4901 1.2762 1.1364 +13958TIP3 OH296496 9.765 7.016 11.095 0.5634 0.1939 0.1070 +13958TIP3 H196497 9.780 6.934 11.048 0.2472 -0.7170 1.5004 +13958TIP3 H296498 9.847 7.065 11.086 1.1601 -0.7690 0.1634 +13959TIP3 OH296499 0.493 10.620 10.424 -0.7323 -0.0885 -0.7115 +13959TIP3 H196500 0.530 10.532 10.416 1.1050 0.5065 0.4593 +13959TIP3 H296501 0.399 10.607 10.417 -0.4604 -2.0055 -1.6093 +13960TIP3 OH296502 3.092 8.609 8.353 -0.1289 -0.5870 -0.2243 +13960TIP3 H196503 3.113 8.703 8.358 -0.3173 -0.4093 -2.0504 +13960TIP3 H296504 3.174 8.565 8.374 1.1496 0.0703 -3.2067 +13961TIP3 OH296505 9.785 8.034 10.672 -0.4069 0.4421 -0.2372 +13961TIP3 H196506 9.712 8.039 10.609 0.9435 1.7069 -1.7988 +13961TIP3 H296507 9.753 8.082 10.749 -0.3698 3.3544 -1.8997 +13962TIP3 OH296508 9.219 11.072 10.214 0.5855 0.1869 0.9816 +13962TIP3 H196509 9.305 11.057 10.255 1.1485 2.1721 0.6426 +13962TIP3 H296510 9.228 11.157 10.171 -1.2017 -0.1119 -0.0717 +13963TIP3 OH296511 8.305 0.060 8.351 0.2594 -0.1181 -0.2385 +13963TIP3 H196512 8.321 0.003 8.426 1.3949 0.4047 -0.0666 +13963TIP3 H296513 8.368 0.131 8.360 1.0420 -0.4883 -2.1521 +13964TIP3 OH296514 5.588 2.458 14.636 -0.2120 0.2520 0.1225 +13964TIP3 H196515 5.656 2.416 14.687 -0.0169 -0.2016 -0.4960 +13964TIP3 H296516 5.601 2.426 14.547 -1.4203 -0.0876 0.0402 +13965TIP3 OH296517 2.390 9.091 7.512 -0.3602 0.6628 -0.0526 +13965TIP3 H196518 2.472 9.065 7.554 -1.0585 -1.8824 -0.0673 +13965TIP3 H296519 2.351 9.008 7.484 -1.9131 1.9785 -1.9922 +13966TIP3 OH296520 2.249 0.326 9.551 0.0006 0.5318 -0.3108 +13966TIP3 H196521 2.309 0.253 9.539 -2.0117 -1.2794 -0.0245 +13966TIP3 H296522 2.200 0.331 9.469 -0.0856 1.3639 -0.2125 +13967TIP3 OH296523 3.544 3.263 15.044 -0.1738 0.3616 -0.6323 +13967TIP3 H196524 3.510 3.344 15.083 0.9337 -1.0294 3.8602 +13967TIP3 H296525 3.479 3.197 15.067 0.8582 -0.6770 -0.6395 +13968TIP3 OH296526 3.272 4.590 12.814 -0.3221 -0.1509 -0.3034 +13968TIP3 H196527 3.259 4.656 12.882 1.1337 -1.1658 1.0523 +13968TIP3 H296528 3.218 4.619 12.741 -1.0936 1.5744 0.8886 +13969TIP3 OH296529 2.508 1.489 8.244 0.0395 0.4916 -0.0133 +13969TIP3 H196530 2.598 1.517 8.265 -0.0754 0.2001 0.9237 +13969TIP3 H296531 2.467 1.566 8.206 0.1343 1.2184 1.2952 +13970TIP3 OH296532 4.665 10.556 6.878 -0.0850 0.0537 0.3285 +13970TIP3 H196533 4.601 10.626 6.892 -1.4688 -0.8957 -0.9204 +13970TIP3 H296534 4.619 10.476 6.903 0.4303 -0.7128 -1.0671 +13971TIP3 OH296535 5.960 9.708 10.950 -0.0766 0.6197 -0.0145 +13971TIP3 H196536 5.994 9.675 10.867 1.3308 0.3508 0.6293 +13971TIP3 H296537 5.987 9.643 11.015 -2.3882 0.0906 0.4965 +13972TIP3 OH296538 0.525 0.801 11.767 -0.5438 -0.3882 0.5833 +13972TIP3 H196539 0.538 0.892 11.738 1.7600 -1.0533 -0.7014 +13972TIP3 H296540 0.522 0.807 11.863 -0.4161 1.0346 0.5287 +13973TIP3 OH296541 4.015 0.463 13.654 -0.5504 0.1123 -0.2872 +13973TIP3 H196542 4.037 0.401 13.584 -0.7260 0.5782 -0.7693 +13973TIP3 H296543 4.071 0.539 13.637 -2.0167 1.0617 -1.1631 +13974TIP3 OH296544 6.351 7.150 9.049 0.1251 0.5087 0.2331 +13974TIP3 H196545 6.328 7.065 9.087 0.3637 -0.4829 -1.7024 +13974TIP3 H296546 6.331 7.213 9.118 -2.1102 -0.9014 0.9926 +13975TIP3 OH296547 9.777 5.782 13.790 -0.4099 0.7648 0.3932 +13975TIP3 H196548 9.817 5.702 13.824 -0.7523 0.8088 0.9084 +13975TIP3 H296549 9.851 5.837 13.764 -0.1707 0.3154 0.1139 +13976TIP3 OH296550 4.950 6.846 9.487 -0.5342 0.1285 0.6467 +13976TIP3 H196551 4.987 6.865 9.573 1.3898 -0.0953 -0.0937 +13976TIP3 H296552 4.912 6.929 9.459 -0.4186 0.4283 1.3413 +13977TIP3 OH296553 6.096 8.212 11.195 0.0521 0.7848 -0.0375 +13977TIP3 H196554 6.148 8.254 11.127 0.7017 -0.2807 -0.2083 +13977TIP3 H296555 6.154 8.146 11.234 -1.0095 -0.1335 0.0534 +13978TIP3 OH296556 7.198 9.083 13.702 -0.7016 0.5652 0.3202 +13978TIP3 H196557 7.164 9.164 13.664 0.0738 -0.0246 -1.7720 +13978TIP3 H296558 7.281 9.069 13.657 -1.2845 -1.8971 -0.1203 +13979TIP3 OH296559 10.494 5.281 15.031 0.4028 0.1866 -0.0191 +13979TIP3 H196560 10.448 5.229 15.096 0.4181 -0.9308 -0.8751 +13979TIP3 H296561 10.433 5.351 15.008 -0.3160 -0.4612 -0.1180 +13980TIP3 OH296562 3.579 6.883 9.192 -0.1696 0.5346 -0.1089 +13980TIP3 H196563 3.510 6.833 9.236 -1.1616 1.4079 -0.6166 +13980TIP3 H296564 3.633 6.817 9.149 -0.1038 -0.2272 1.1093 +13981TIP3 OH296565 0.057 5.157 11.084 -1.1122 -0.2903 0.6345 +13981TIP3 H196566 -0.034 5.134 11.065 -0.6502 -2.1546 0.4211 +13981TIP3 H296567 0.107 5.108 11.019 0.0636 0.4072 0.9981 +13982TIP3 OH296568 7.007 3.442 8.857 -0.1524 0.3243 0.1355 +13982TIP3 H196569 7.020 3.417 8.766 2.0348 -2.0123 0.9720 +13982TIP3 H296570 7.080 3.501 8.876 -0.2623 0.3290 0.5446 +13983TIP3 OH296571 9.374 4.214 7.808 0.0377 0.1464 1.1373 +13983TIP3 H196572 9.416 4.177 7.885 2.9542 0.8356 0.0057 +13983TIP3 H296573 9.367 4.140 7.747 -1.0960 -0.1084 1.5398 +13984TIP3 OH296574 3.013 0.647 10.232 -0.1295 0.2190 0.5224 +13984TIP3 H196575 3.036 0.672 10.142 2.4520 1.3120 1.3684 +13984TIP3 H296576 2.921 0.672 10.241 -0.0613 1.4138 -1.3965 +13985TIP3 OH296577 9.883 11.153 9.839 -0.5059 0.4522 -0.4234 +13985TIP3 H196578 9.796 11.137 9.801 0.3961 1.6370 -3.2654 +13985TIP3 H296579 9.891 11.248 9.841 -0.2318 0.4517 2.4188 +13986TIP3 OH296580 0.118 5.686 13.977 0.5184 -0.0028 0.3173 +13986TIP3 H196581 0.197 5.639 14.003 0.6492 -0.8616 -1.4912 +13986TIP3 H296582 0.085 5.724 14.059 1.4767 -1.6025 1.5200 +13987TIP3 OH296583 10.431 0.230 9.875 -0.1560 -0.5391 0.0491 +13987TIP3 H196584 10.407 0.307 9.824 1.9210 -0.5565 -1.0482 +13987TIP3 H296585 10.452 0.264 9.962 -1.4477 -0.2080 0.2581 +13988TIP3 OH296586 3.497 7.673 13.121 0.1873 -0.1781 0.5258 +13988TIP3 H196587 3.525 7.590 13.081 -0.3005 -1.0543 1.9376 +13988TIP3 H296588 3.555 7.684 13.197 1.3023 1.6130 -0.5128 +13989TIP3 OH296589 7.677 1.165 21.518 0.5795 0.4743 0.2384 +13989TIP3 H196590 7.613 1.235 21.502 -0.5204 -0.6044 -0.2789 +13989TIP3 H296591 7.654 1.098 21.454 1.3171 -0.5572 1.0410 +13990TIP3 OH296592 3.763 10.423 14.029 0.2121 0.3393 -0.2335 +13990TIP3 H196593 3.819 10.352 14.061 0.7122 -0.2990 -2.3531 +13990TIP3 H296594 3.779 10.495 14.089 1.6625 -0.5324 0.4753 +13991TIP3 OH296595 4.555 0.863 11.391 0.0561 0.7863 0.1269 +13991TIP3 H196596 4.489 0.838 11.326 0.6588 -0.5346 0.0042 +13991TIP3 H296597 4.635 0.876 11.341 0.9612 -1.9378 0.7480 +13992TIP3 OH296598 2.720 6.978 10.791 0.1894 0.2257 0.0664 +13992TIP3 H196599 2.778 6.939 10.726 -0.6742 0.4080 -0.8475 +13992TIP3 H296600 2.632 6.950 10.765 -0.2706 1.1759 0.5201 +13993TIP3 OH296601 8.115 4.469 11.232 -0.2455 -0.4686 0.3612 +13993TIP3 H196602 8.177 4.490 11.162 0.9916 -1.4003 1.1286 +13993TIP3 H296603 8.098 4.375 11.221 0.6025 -0.8094 1.7821 +13994TIP3 OH296604 8.391 8.342 13.247 0.7194 0.1734 0.5013 +13994TIP3 H196605 8.455 8.301 13.305 1.1369 1.4038 0.9413 +13994TIP3 H296606 8.312 8.350 13.300 0.9529 0.8514 0.7615 +13995TIP3 OH296607 6.398 5.873 0.836 0.2747 -0.3645 0.2878 +13995TIP3 H196608 6.445 5.803 0.790 0.2671 -1.2431 1.5781 +13995TIP3 H296609 6.317 5.884 0.785 0.9784 -0.1937 -0.8236 +13996TIP3 OH296610 5.347 1.040 11.645 0.8006 -0.5561 0.3950 +13996TIP3 H196611 5.381 1.056 11.732 0.6642 -0.1880 0.3829 +13996TIP3 H296612 5.252 1.038 11.656 0.7295 0.6223 0.0789 +13997TIP3 OH296613 6.453 6.037 8.362 0.1705 0.3093 0.0503 +13997TIP3 H196614 6.445 5.963 8.422 0.8518 -0.4641 -0.7838 +13997TIP3 H296615 6.527 6.087 8.396 0.2095 0.1779 0.1622 +13998TIP3 OH296616 5.600 1.452 7.204 0.3641 -0.2164 0.0766 +13998TIP3 H196617 5.507 1.452 7.184 0.5945 0.1400 -1.0555 +13998TIP3 H296618 5.624 1.544 7.211 0.9951 -0.2307 -1.4970 +13999TIP3 OH296619 7.392 0.493 8.841 -0.0608 0.0807 0.2299 +13999TIP3 H196620 7.385 0.579 8.800 -1.6702 -0.3692 -0.5032 +13999TIP3 H296621 7.306 0.453 8.829 1.1508 -2.3576 -1.0226 +14000TIP3 OH296622 7.572 9.713 11.331 0.0713 -0.0602 -0.3321 +14000TIP3 H196623 7.635 9.751 11.270 -1.0583 0.4376 -1.2354 +14000TIP3 H296624 7.491 9.705 11.280 -1.1757 1.2089 1.3132 +14001TIP3 OH296625 11.375 6.610 13.796 -0.4912 -0.0892 0.1022 +14001TIP3 H196626 11.297 6.666 13.804 -0.7730 -0.1886 -1.5545 +14001TIP3 H296627 11.340 6.525 13.769 0.1189 -0.4404 0.4214 +14002TIP3 OH296628 1.683 10.481 8.117 -0.2047 -0.4436 0.2579 +14002TIP3 H196629 1.652 10.434 8.039 0.2830 -1.0404 0.4130 +14002TIP3 H296630 1.778 10.479 8.110 -0.1190 2.5055 -0.8841 +14003TIP3 OH296631 3.229 0.485 10.226 -0.3766 -0.1470 0.4537 +14003TIP3 H196632 3.287 0.536 10.169 1.1996 0.4194 2.4323 +14003TIP3 H296633 3.146 0.531 10.224 0.6227 1.7754 1.1393 +14004TIP3 OH296634 8.592 2.313 11.563 0.0254 -0.3597 0.1996 +14004TIP3 H196635 8.570 2.400 11.595 -0.7844 -1.4348 2.8644 +14004TIP3 H296636 8.592 2.321 11.467 1.3552 2.8309 0.3598 +14005TIP3 OH296637 7.498 10.645 19.508 -0.5179 0.5107 0.3159 +14005TIP3 H196638 7.535 10.698 19.438 -1.4712 0.5900 -0.1540 +14005TIP3 H296639 7.537 10.678 19.589 1.8517 -0.6368 -0.2759 +14006TIP3 OH296640 9.394 3.746 13.186 0.2593 0.7039 0.5936 +14006TIP3 H196641 9.335 3.750 13.261 0.3995 0.5293 0.7117 +14006TIP3 H296642 9.345 3.790 13.116 0.2985 1.2427 0.8973 +14007TIP3 OH296643 3.770 1.917 14.407 0.2165 0.0646 0.5656 +14007TIP3 H196644 3.694 1.860 14.400 -0.3313 0.6102 1.7731 +14007TIP3 H296645 3.810 1.894 14.491 1.4244 -0.2425 -0.0664 +14008TIP3 OH296646 8.004 5.230 12.840 0.6863 0.3327 0.5009 +14008TIP3 H196647 8.064 5.204 12.769 -0.2315 -1.3841 0.2964 +14008TIP3 H296648 7.971 5.316 12.813 -0.6835 -0.8393 -1.9492 +14009TIP3 OH296649 8.582 1.319 7.632 0.2940 0.2401 0.0385 +14009TIP3 H196650 8.586 1.243 7.574 0.2773 0.8554 -0.7694 +14009TIP3 H296651 8.536 1.286 7.710 0.9625 -0.7852 0.0276 +14010TIP3 OH296652 4.025 3.324 10.356 -0.7743 -0.5274 -0.3396 +14010TIP3 H196653 4.108 3.279 10.368 -0.3422 0.2459 -0.3918 +14010TIP3 H296654 3.970 3.292 10.428 0.3783 0.8127 1.2212 +14011TIP3 OH296655 6.232 10.759 10.979 0.1718 0.0112 -0.5509 +14011TIP3 H196656 6.197 10.723 10.898 -2.0469 1.4790 -0.3211 +14011TIP3 H296657 6.281 10.836 10.952 0.8142 -0.4101 -0.6123 +14012TIP3 OH296658 7.886 1.386 12.027 0.3742 0.9190 -0.2039 +14012TIP3 H196659 7.898 1.294 12.047 2.0505 0.5224 -2.6107 +14012TIP3 H296660 7.801 1.390 11.983 -0.2873 0.7726 1.0154 +14013TIP3 OH296661 0.438 1.959 11.443 0.3481 -0.0632 -0.4133 +14013TIP3 H196662 0.348 1.988 11.455 0.2410 -0.5446 -0.0224 +14013TIP3 H296663 0.478 2.028 11.390 -0.4640 -0.2502 -1.3069 +14014TIP3 OH296664 2.821 10.449 11.832 -0.1654 -0.1124 0.0832 +14014TIP3 H196665 2.812 10.465 11.926 0.0566 -1.2093 0.3032 +14014TIP3 H296666 2.820 10.536 11.793 0.2822 0.3899 1.1478 +14015TIP3 OH296667 5.812 9.147 11.865 -0.0040 0.7667 0.0610 +14015TIP3 H196668 5.807 9.210 11.792 1.4953 0.9855 0.1110 +14015TIP3 H296669 5.887 9.177 11.917 0.0040 -0.3858 0.7381 +14016TIP3 OH296670 0.289 1.729 12.787 -0.0192 -0.0104 0.5872 +14016TIP3 H196671 0.297 1.649 12.735 -1.5932 0.4834 -0.4867 +14016TIP3 H296672 0.208 1.769 12.757 0.6014 1.8758 1.2953 +14017TIP3 OH296673 9.911 11.073 12.953 0.3869 -0.3754 0.1741 +14017TIP3 H196674 9.937 10.981 12.961 0.4879 -0.3041 0.6725 +14017TIP3 H296675 9.977 11.112 12.895 1.0163 -0.3505 0.9020 +14018TIP3 OH296676 8.767 10.806 8.330 -0.2164 0.2660 0.1762 +14018TIP3 H196677 8.749 10.726 8.380 0.7975 1.8049 3.2944 +14018TIP3 H296678 8.685 10.825 8.285 -1.3105 -1.1488 1.4578 +14019TIP3 OH296679 0.183 10.103 11.441 0.1780 0.3535 0.1012 +14019TIP3 H196680 0.165 10.181 11.389 2.3833 0.6998 -0.2519 +14019TIP3 H296681 0.181 10.031 11.377 0.5784 0.4647 -0.0394 +14020TIP3 OH296682 9.820 10.780 13.229 0.3850 -0.4528 0.2479 +14020TIP3 H196683 9.733 10.757 13.196 0.5328 -1.9708 0.8217 +14020TIP3 H296684 9.880 10.726 13.176 0.9243 0.0311 0.3564 +14021TIP3 OH296685 3.109 8.289 15.049 -0.3892 0.5921 -0.2308 +14021TIP3 H196686 3.052 8.237 15.106 0.3036 -2.5252 -2.1286 +14021TIP3 H296687 3.197 8.261 15.072 0.1379 1.9932 -0.4400 +14022TIP3 OH296688 6.150 8.231 12.423 0.2661 0.8113 -0.4641 +14022TIP3 H196689 6.238 8.194 12.424 -0.7142 -1.6933 -0.8294 +14022TIP3 H296690 6.135 8.255 12.332 0.4541 0.9626 -0.4554 +14023TIP3 OH296691 10.741 4.390 12.743 -0.3507 0.0728 -0.0500 +14023TIP3 H196692 10.707 4.352 12.662 -0.6521 -0.3258 0.2580 +14023TIP3 H296693 10.712 4.481 12.740 -1.3644 -0.2304 0.1479 +14024TIP3 OH296694 1.010 6.594 9.077 0.0513 0.7717 -0.0106 +14024TIP3 H196695 0.925 6.606 9.117 -0.0574 0.0835 -0.0211 +14024TIP3 H296696 0.992 6.588 8.983 0.0614 0.2710 0.0138 +14025TIP3 OH296697 10.995 1.634 11.983 -0.3042 -0.4865 0.4101 +14025TIP3 H196698 11.066 1.578 12.016 -0.5754 -0.1190 1.6749 +14025TIP3 H296699 10.928 1.630 12.052 -1.9643 -1.5929 -1.1533 +14026TIP3 OH296700 1.071 0.239 12.398 0.3748 -0.0239 -0.2641 +14026TIP3 H196701 1.103 0.165 12.449 -1.8758 -1.5257 -0.8578 +14026TIP3 H296702 1.059 0.309 12.463 0.8361 -0.7545 0.6388 +14027TIP3 OH296703 9.695 10.905 12.335 -0.0533 0.8885 -0.0628 +14027TIP3 H196704 9.612 10.858 12.322 0.0801 0.8237 -0.7335 +14027TIP3 H296705 9.671 10.998 12.325 -0.0248 0.8625 -0.3883 +14028TIP3 OH296706 8.407 2.243 12.821 -0.2128 -0.4851 -0.3172 +14028TIP3 H196707 8.315 2.230 12.800 -0.6516 -3.2423 2.5181 +14028TIP3 H296708 8.407 2.300 12.898 0.1605 -2.5901 1.3236 +14029TIP3 OH296709 8.499 8.611 9.366 0.3129 0.0645 0.5833 +14029TIP3 H196710 8.454 8.671 9.307 0.2276 0.5045 1.0850 +14029TIP3 H296711 8.526 8.537 9.311 1.0727 0.8996 -0.1984 +14030TIP3 OH296712 1.439 2.592 13.876 -0.7291 -0.0838 -0.6666 +14030TIP3 H196713 1.522 2.594 13.924 -0.9859 0.2455 -0.2194 +14030TIP3 H296714 1.464 2.597 13.784 -0.2955 1.3804 -0.4887 +14031TIP3 OH296715 11.002 10.566 12.035 0.6884 0.0960 -0.3113 +14031TIP3 H196716 11.024 10.658 12.025 -2.2838 1.0754 1.0017 +14031TIP3 H296717 10.932 10.565 12.100 0.2511 -3.0468 -0.6745 +14032TIP3 OH296718 10.481 0.847 14.616 -0.3560 0.3369 -0.0573 +14032TIP3 H196719 10.399 0.797 14.616 0.2296 -0.6608 -0.4855 +14032TIP3 H296720 10.473 0.906 14.691 -0.8003 -0.8731 0.8813 +14033TIP3 OH296721 0.041 0.108 11.283 -0.2590 -0.5335 -0.0284 +14033TIP3 H196722 0.039 0.197 11.248 -1.2387 -0.6237 -0.2406 +14033TIP3 H296723 0.029 0.051 11.207 -1.2445 -0.7770 0.2907 +14034TIP3 OH296724 4.941 0.809 11.754 -0.0352 0.2524 -0.5568 +14034TIP3 H196725 4.880 0.779 11.686 -0.4279 1.1986 -0.6355 +14034TIP3 H296726 4.914 0.760 11.833 -0.5190 0.2294 -0.7309 +14035TIP3 OH296727 7.605 11.312 13.598 0.1764 0.4974 -0.3042 +14035TIP3 H196728 7.650 11.389 13.633 -0.0866 1.5007 -2.0339 +14035TIP3 H296729 7.675 11.250 13.579 0.2820 -0.4117 2.5539 +14036TIP3 OH296730 3.942 3.117 12.655 -0.1623 0.1632 -0.1039 +14036TIP3 H196731 3.884 3.062 12.708 1.1185 1.6920 3.1710 +14036TIP3 H296732 4.030 3.086 12.675 0.3925 -0.2553 -2.7785 +14037TIP3 OH296733 4.095 5.196 8.648 -0.2172 -0.1352 -0.2074 +14037TIP3 H196734 4.124 5.235 8.730 -1.7906 2.4019 -0.7354 +14037TIP3 H296735 4.173 5.195 8.593 0.6339 -0.9985 0.9830 +14038TIP3 OH296736 2.813 1.045 12.459 0.0879 0.3124 0.0176 +14038TIP3 H196737 2.844 1.088 12.379 0.4660 -1.6461 -0.9672 +14038TIP3 H296738 2.718 1.056 12.457 0.1173 0.5232 -0.5554 +14039TIP3 OH296739 9.584 10.240 10.837 -0.2419 -0.6754 0.0655 +14039TIP3 H196740 9.537 10.323 10.831 -1.5120 -1.4152 -0.5820 +14039TIP3 H296741 9.526 10.183 10.887 0.0364 -1.5509 -0.5826 +14040TIP3 OH296742 0.155 1.639 9.623 0.0382 0.5858 0.0512 +14040TIP3 H196743 0.076 1.608 9.665 0.1729 -1.7144 -1.2245 +14040TIP3 H296744 0.203 1.686 9.691 -0.7341 -1.1240 1.8362 +14041TIP3 OH296745 10.345 7.347 11.597 0.4610 0.5419 0.2921 +14041TIP3 H196746 10.435 7.346 11.631 0.1579 -0.8314 1.1212 +14041TIP3 H296747 10.352 7.393 11.514 2.3218 -1.2085 -0.6159 +14042TIP3 OH296748 4.409 10.636 14.280 0.3884 -0.3127 0.1221 +14042TIP3 H196749 4.412 10.673 14.192 0.0859 -1.3341 -0.3437 +14042TIP3 H296750 4.465 10.693 14.332 1.7986 -0.5412 -1.0605 +14043TIP3 OH296751 8.727 7.232 11.046 0.1902 -0.2956 -0.0168 +14043TIP3 H196752 8.655 7.169 11.045 1.4385 -1.8117 -0.5433 +14043TIP3 H296753 8.706 7.294 10.976 -2.0788 1.1708 1.8405 +14044TIP3 OH296754 7.126 6.038 11.282 -0.3109 0.2320 -0.1423 +14044TIP3 H196755 7.106 6.121 11.324 -1.4051 -1.0086 1.9945 +14044TIP3 H296756 7.051 6.022 11.224 0.4888 1.2588 -1.5018 +14045TIP3 OH296757 1.999 8.622 11.728 0.1083 -1.0263 -0.0243 +14045TIP3 H196758 2.079 8.570 11.731 1.2762 0.5663 -1.2446 +14045TIP3 H296759 2.030 8.713 11.724 -1.8143 -0.1439 2.2731 +14046TIP3 OH296760 6.738 1.975 10.598 -0.0933 0.0196 -0.4705 +14046TIP3 H196761 6.690 2.036 10.542 1.8566 2.3484 0.2180 +14046TIP3 H296762 6.672 1.941 10.658 -1.1132 2.5089 -0.0341 +14047TIP3 OH296763 4.770 2.982 11.066 -0.5489 -0.2483 0.0409 +14047TIP3 H196764 4.698 3.042 11.046 -2.3011 -1.9880 0.7706 +14047TIP3 H296765 4.809 3.018 11.146 -3.0833 -1.1710 1.8594 +14048TIP3 OH296766 4.188 4.470 12.789 1.0479 0.6431 -0.3141 +14048TIP3 H196767 4.111 4.417 12.769 0.3328 1.0812 1.0812 +14048TIP3 H296768 4.152 4.555 12.814 1.7999 0.3089 2.2224 +14049TIP3 OH296769 1.485 8.553 8.613 -0.1905 0.0205 0.3131 +14049TIP3 H196770 1.431 8.585 8.541 0.9257 -0.0930 -0.5997 +14049TIP3 H296771 1.500 8.630 8.668 0.6080 0.5867 -0.6662 +14050TIP3 OH296772 9.258 4.879 12.881 -0.1621 -0.2772 0.3941 +14050TIP3 H196773 9.230 4.827 12.956 -0.8902 0.1823 0.4500 +14050TIP3 H296774 9.212 4.842 12.806 0.1643 -0.4062 0.2560 +14051TIP3 OH296775 9.333 0.518 6.983 -0.4154 0.3391 0.2769 +14051TIP3 H196776 9.384 0.449 6.940 0.1863 0.1792 1.2251 +14051TIP3 H296777 9.262 0.471 7.028 -0.4477 0.4114 0.3027 +14052TIP3 OH296778 4.827 0.426 10.915 -0.2520 -0.5460 0.4819 +14052TIP3 H196779 4.909 0.388 10.884 0.9204 0.0552 2.6271 +14052TIP3 H296780 4.843 0.446 11.007 -1.6530 2.6644 0.1739 +14053TIP3 OH296781 4.506 8.882 12.720 -0.2978 0.2612 0.3385 +14053TIP3 H196782 4.520 8.933 12.641 -1.9100 0.1931 -0.0192 +14053TIP3 H296783 4.496 8.947 12.790 -1.3031 0.4279 0.0574 +14054TIP3 OH296784 2.080 11.084 10.874 0.6635 0.1429 -0.2252 +14054TIP3 H196785 2.090 11.146 10.946 -1.9343 0.6903 -0.2343 +14054TIP3 H296786 2.166 11.043 10.865 1.5432 1.3625 1.9653 +14055TIP3 OH296787 2.076 5.997 7.529 0.0835 -0.3296 -0.0145 +14055TIP3 H196788 2.039 5.910 7.513 -0.5911 0.2877 -2.1548 +14055TIP3 H296789 2.171 5.983 7.527 0.0004 -1.2306 1.2153 +14056TIP3 OH296790 4.464 9.308 14.563 0.3039 0.5970 -0.5832 +14056TIP3 H196791 4.386 9.363 14.569 0.1116 0.1887 1.2703 +14056TIP3 H296792 4.520 9.336 14.636 0.2664 -1.4871 0.3391 +14057TIP3 OH296793 5.360 3.721 13.141 -0.1255 0.1884 0.1812 +14057TIP3 H196794 5.347 3.726 13.235 1.0095 0.2948 0.3514 +14057TIP3 H296795 5.454 3.739 13.129 -0.5067 1.4673 -1.0721 +14058TIP3 OH296796 8.341 7.993 8.992 0.1571 -0.5402 -0.0628 +14058TIP3 H196797 8.349 8.074 9.041 -0.1700 -0.0796 -0.7574 +14058TIP3 H296798 8.262 8.004 8.940 1.0138 -0.5973 -1.4294 +14059TIP3 OH296799 3.808 7.346 9.623 0.1771 0.0041 -0.1689 +14059TIP3 H196800 3.714 7.329 9.627 0.3022 -0.7691 -0.4504 +14059TIP3 H296801 3.845 7.267 9.584 1.1722 -0.5235 1.7261 +14060TIP3 OH296802 10.570 7.852 12.843 -0.0414 -0.0223 0.2376 +14060TIP3 H196803 10.562 7.786 12.912 3.5642 0.1307 0.9792 +14060TIP3 H296804 10.554 7.935 12.887 -1.2392 -0.1213 0.0359 +14061TIP3 OH296805 10.842 3.160 12.501 -0.9228 0.4033 0.1089 +14061TIP3 H196806 10.879 3.210 12.574 -0.6656 1.2952 -0.6109 +14061TIP3 H296807 10.891 3.190 12.425 -0.8256 -0.9057 -0.3592 +14062TIP3 OH296808 4.295 9.389 12.822 0.3958 -0.3616 -0.0764 +14062TIP3 H196809 4.377 9.409 12.777 -0.3075 1.0616 -0.7672 +14062TIP3 H296810 4.241 9.346 12.756 -0.1102 0.4404 -0.1968 +14063TIP3 OH296811 0.727 7.936 11.983 0.3025 0.4385 -0.3078 +14063TIP3 H196812 0.819 7.924 11.959 0.6320 1.5057 0.3368 +14063TIP3 H296813 0.697 7.848 12.007 1.7989 0.3515 1.5573 +14064TIP3 OH296814 5.769 3.334 9.695 -0.2767 -0.8986 0.0494 +14064TIP3 H196815 5.833 3.263 9.695 -1.8367 -2.4356 -1.7744 +14064TIP3 H296816 5.685 3.290 9.711 -1.4057 0.3120 -2.0450 +14065TIP3 OH296817 4.195 3.214 10.638 -0.0245 -0.1105 0.0693 +14065TIP3 H196818 4.128 3.260 10.689 1.7063 0.6505 1.7875 +14065TIP3 H296819 4.171 3.122 10.645 -2.0717 0.2660 -1.1931 +14066TIP3 OH296820 7.321 4.745 10.079 0.1067 0.2307 -0.2973 +14066TIP3 H196821 7.286 4.696 10.152 -0.0424 0.6310 -0.0957 +14066TIP3 H296822 7.329 4.835 10.111 0.8838 0.2405 -0.4828 +14067TIP3 OH296823 10.381 7.164 12.579 -0.2346 -0.1807 -0.5998 +14067TIP3 H196824 10.310 7.150 12.641 1.3499 -1.7543 0.9947 +14067TIP3 H296825 10.454 7.197 12.632 1.5729 -2.7747 -1.2736 +14068TIP3 OH296826 0.955 10.883 15.143 -0.1221 0.4999 -0.3383 +14068TIP3 H196827 1.030 10.930 15.105 -0.4436 0.5922 -0.8740 +14068TIP3 H296828 0.938 10.812 15.081 -0.6969 0.6917 -0.4037 +14069TIP3 OH296829 10.503 9.728 12.430 -0.3049 0.1435 -0.4101 +14069TIP3 H196830 10.475 9.720 12.522 -2.0341 -1.7042 -1.0373 +14069TIP3 H296831 10.488 9.821 12.409 0.1202 0.6063 1.1468 +14070TIP3 OH296832 5.263 3.421 12.394 -0.1520 0.1483 0.3588 +14070TIP3 H196833 5.321 3.430 12.469 1.5733 -0.5577 -0.8397 +14070TIP3 H296834 5.202 3.495 12.402 0.5952 0.6402 1.8955 +14071TIP3 OH296835 4.844 5.909 13.717 0.1554 -0.0084 1.0005 +14071TIP3 H196836 4.913 5.846 13.697 0.6480 1.3604 -2.1469 +14071TIP3 H296837 4.771 5.883 13.661 -0.0312 1.5280 0.4893 +14072TIP3 OH296838 10.374 8.439 12.477 0.1787 0.1941 -0.3586 +14072TIP3 H196839 10.291 8.391 12.476 -0.8349 1.8661 -1.5493 +14072TIP3 H296840 10.362 8.506 12.545 0.8813 -0.0858 0.0474 +14073TIP3 OH296841 2.592 1.523 12.246 0.6959 -0.3090 0.4544 +14073TIP3 H196842 2.548 1.439 12.236 0.0981 -0.4236 3.3259 +14073TIP3 H296843 2.583 1.565 12.160 -1.5178 -1.9698 -0.2200 +14074TIP3 OH296844 6.352 10.095 11.276 0.3749 -0.6310 0.3312 +14074TIP3 H196845 6.385 10.017 11.321 0.1548 -1.1919 -0.4531 +14074TIP3 H296846 6.260 10.074 11.258 -0.1909 0.5422 1.6870 +14075TIP3 OH296847 1.276 10.734 14.308 0.6717 0.6480 0.1406 +14075TIP3 H196848 1.294 10.766 14.220 0.0958 1.7666 0.4128 +14075TIP3 H296849 1.362 10.728 14.349 0.7955 2.0584 0.1386 +14076TIP3 OH296850 11.382 10.256 8.460 -0.2568 0.0195 0.0380 +14076TIP3 H196851 11.387 10.187 8.394 2.6255 0.5989 -0.4692 +14076TIP3 H296852 11.379 10.337 8.409 -1.5813 0.3778 0.6451 +14077TIP3 OH296853 3.365 7.359 8.768 0.0457 0.1745 -0.4836 +14077TIP3 H196854 3.452 7.391 8.743 -0.4903 1.0514 -1.3162 +14077TIP3 H296855 3.306 7.430 8.743 -0.7828 0.1554 1.3097 +14078TIP3 OH296856 4.194 1.256 8.154 -0.2423 0.6226 -0.7183 +14078TIP3 H196857 4.100 1.273 8.161 0.0331 3.1297 -1.7744 +14078TIP3 H296858 4.234 1.343 8.154 2.0457 -0.3498 -0.8123 +14079TIP3 OH296859 7.446 1.630 13.430 0.3147 0.9879 0.0079 +14079TIP3 H196860 7.426 1.555 13.487 -1.3743 0.9765 -0.5337 +14079TIP3 H296861 7.485 1.591 13.352 -3.8670 0.0804 -1.9281 +14080TIP3 OH296862 2.916 2.312 8.256 -0.2004 0.0386 0.2370 +14080TIP3 H196863 2.883 2.222 8.259 0.4346 -0.1888 1.7363 +14080TIP3 H296864 2.883 2.347 8.174 0.8007 -2.0370 -1.1367 +14081TIP3 OH296865 11.489 8.815 7.979 0.4818 0.0983 -0.1267 +14081TIP3 H196866 11.474 8.850 7.891 -1.4266 -0.1514 0.0513 +14081TIP3 H296867 11.454 8.726 7.975 -1.7694 0.8289 1.4494 +14082TIP3 OH296868 4.530 0.524 10.617 0.2664 -0.1874 -0.8820 +14082TIP3 H196869 4.466 0.507 10.685 -0.6213 1.0458 -1.3740 +14082TIP3 H296870 4.478 0.543 10.539 1.2174 0.5607 -1.3633 +14083TIP3 OH296871 11.222 8.042 12.583 -0.1833 -0.0319 -0.3284 +14083TIP3 H196872 11.258 7.970 12.530 -0.8993 0.1427 -1.0599 +14083TIP3 H296873 11.275 8.118 12.558 -0.3683 0.0015 -0.6203 +14084TIP3 OH296874 6.400 5.012 11.597 0.4136 0.2311 -0.2107 +14084TIP3 H196875 6.393 4.918 11.613 0.1712 0.5073 1.4491 +14084TIP3 H296876 6.457 5.020 11.520 1.2054 -1.2258 0.2059 +14085TIP3 OH296877 7.908 1.190 10.761 0.2101 0.0591 0.0041 +14085TIP3 H196878 7.950 1.115 10.801 -0.9520 -0.1235 0.9377 +14085TIP3 H296879 7.815 1.180 10.783 -0.1844 0.9662 -1.1321 +14086TIP3 OH296880 4.044 7.250 11.138 -0.1060 -0.1022 -0.1023 +14086TIP3 H196881 4.090 7.175 11.102 -0.3380 -0.0703 -0.4747 +14086TIP3 H296882 4.101 7.325 11.120 -0.3902 -0.0329 -0.7517 +14087TIP3 OH296883 0.535 0.610 7.543 0.1023 0.1343 -0.0552 +14087TIP3 H196884 0.579 0.551 7.481 0.0765 0.3826 -0.3089 +14087TIP3 H296885 0.453 0.633 7.501 -0.9933 -1.5342 1.0752 +14088TIP3 OH296886 10.035 6.307 11.514 0.1579 -0.2875 0.8635 +14088TIP3 H196887 10.047 6.213 11.499 -2.1919 -0.4755 -0.2811 +14088TIP3 H296888 10.025 6.314 11.609 0.4741 -1.1757 0.9749 +14089TIP3 OH296889 6.490 10.001 12.824 0.2936 0.2721 -0.0316 +14089TIP3 H196890 6.573 10.011 12.872 0.4150 -1.7331 0.2477 +14089TIP3 H296891 6.423 9.994 12.892 -0.1406 1.7731 -0.2573 +14090TIP3 OH296892 6.013 10.512 13.782 -0.9967 0.2148 -0.2159 +14090TIP3 H196893 5.927 10.545 13.758 -1.1702 -1.2930 -1.8485 +14090TIP3 H296894 6.014 10.421 13.752 0.6306 -0.2721 1.1245 +14091TIP3 OH296895 9.053 6.564 8.014 -0.3083 0.4987 -0.1334 +14091TIP3 H196896 9.022 6.481 8.049 0.1902 0.7613 1.0008 +14091TIP3 H296897 9.105 6.602 8.086 -1.4417 2.2865 -0.1946 +14092TIP3 OH296898 8.239 9.096 10.927 -0.1774 0.2074 -0.2560 +14092TIP3 H196899 8.162 9.040 10.921 1.3952 -2.1748 0.3789 +14092TIP3 H296900 8.254 9.128 10.838 -1.9841 0.8945 -0.3403 +14093TIP3 OH296901 0.065 8.811 11.321 0.1495 0.1402 0.2361 +14093TIP3 H196902 0.106 8.755 11.388 -0.5370 -1.3238 -0.5088 +14093TIP3 H296903 0.126 8.810 11.248 -0.3694 -0.5774 -0.1998 +14094TIP3 OH296904 2.987 10.602 12.183 -0.0039 -0.0964 0.3138 +14094TIP3 H196905 3.052 10.535 12.163 -1.2061 -1.0508 -0.5248 +14094TIP3 H296906 2.909 10.574 12.136 -1.1919 0.7258 1.7313 +14095TIP3 OH296907 9.170 4.020 11.825 0.2215 -0.2293 0.4780 +14095TIP3 H196908 9.075 4.008 11.825 0.0753 0.8027 0.8052 +14095TIP3 H296909 9.183 4.111 11.853 1.2809 -0.1455 -0.2225 +14096TIP3 OH296910 11.116 10.061 11.164 -0.5537 -0.3176 0.3356 +14096TIP3 H196911 11.136 10.140 11.114 -1.5929 -0.2164 0.0681 +14096TIP3 H296912 11.021 10.051 11.158 -0.4679 -1.4539 0.5636 +14097TIP3 OH296913 9.332 9.497 7.880 -0.1679 -0.3208 0.4167 +14097TIP3 H196914 9.427 9.487 7.874 -0.2691 -0.6399 -1.0059 +14097TIP3 H296915 9.311 9.566 7.817 -0.7349 0.9480 1.9021 +14098TIP3 OH296916 7.034 1.116 13.155 0.4841 -0.2263 -0.1596 +14098TIP3 H196917 6.959 1.082 13.106 -0.7952 -0.3297 1.7542 +14098TIP3 H296918 6.996 1.184 13.211 2.4129 2.1115 -1.4981 +14099TIP3 OH296919 10.353 1.670 13.036 -0.1984 -0.0734 0.7748 +14099TIP3 H196920 10.267 1.661 12.995 -0.3378 -0.1960 1.0912 +14099TIP3 H296921 10.363 1.590 13.087 -0.5620 0.6398 1.9904 +14100TIP3 OH296922 1.257 9.911 11.458 -0.3630 0.3810 0.0190 +14100TIP3 H196923 1.326 9.968 11.492 -0.9988 1.7536 -0.8833 +14100TIP3 H296924 1.303 9.843 11.409 0.3935 0.7582 0.1980 +14101TIP3 OH296925 0.277 9.041 9.956 0.5557 0.0189 -0.0067 +14101TIP3 H196926 0.344 9.072 9.896 1.5021 -1.4301 0.2541 +14101TIP3 H296927 0.234 8.970 9.908 -0.0530 0.1900 0.2712 +14102TIP3 OH296928 4.944 9.337 9.802 -0.1492 0.0975 -0.1799 +14102TIP3 H196929 5.015 9.394 9.772 0.4790 -0.9896 -0.8197 +14102TIP3 H296930 4.979 9.294 9.880 -0.6056 0.5210 0.2727 +14103TIP3 OH296931 0.631 0.282 14.218 -0.1699 -0.0229 -0.4468 +14103TIP3 H196932 0.549 0.263 14.173 -1.1196 0.8321 0.8453 +14103TIP3 H296933 0.604 0.310 14.306 1.6249 -2.1808 0.8935 +14104TIP3 OH296934 0.352 10.449 9.958 -0.1430 -0.5818 -0.2832 +14104TIP3 H196935 0.423 10.434 9.894 0.3537 -0.5206 0.2468 +14104TIP3 H296936 0.340 10.365 10.000 -0.3012 -0.5591 -0.2817 +14105TIP3 OH296937 5.483 3.304 12.741 -0.5340 -0.2437 -0.3423 +14105TIP3 H196938 5.551 3.323 12.676 -0.5373 -1.3864 -0.7089 +14105TIP3 H296939 5.476 3.384 12.793 0.6200 0.1256 -0.7229 +14106TIP3 OH296940 0.819 0.186 11.263 0.0764 -0.1606 -0.3212 +14106TIP3 H196941 0.769 0.256 11.306 -0.5271 -0.5568 -0.3774 +14106TIP3 H296942 0.790 0.106 11.307 1.1566 -0.3304 0.1085 +14107TIP3 OH296943 0.623 7.163 8.544 0.0159 0.0094 0.2663 +14107TIP3 H196944 0.693 7.103 8.517 1.2373 1.1178 0.8170 +14107TIP3 H296945 0.619 7.228 8.474 0.7689 0.9137 1.0257 +14108TIP3 OH296946 4.032 4.997 13.682 0.1729 0.5741 -0.5650 +14108TIP3 H196947 4.041 4.905 13.657 2.0197 -0.0094 1.9268 +14108TIP3 H296948 3.969 4.996 13.754 0.5355 1.1887 -0.2301 +14109TIP3 OH296949 4.252 6.265 7.512 -0.2257 -1.0505 -0.1846 +14109TIP3 H196950 4.264 6.346 7.461 -2.5194 -1.0954 -0.9218 +14109TIP3 H296951 4.176 6.284 7.568 1.3471 -1.5162 2.2493 +14110TIP3 OH296952 6.088 10.650 14.585 -0.5245 -0.7649 0.0600 +14110TIP3 H196953 6.134 10.606 14.514 -1.0267 1.0520 -1.4923 +14110TIP3 H296954 6.005 10.603 14.594 -1.1318 -0.1208 -1.6853 +14111TIP3 OH296955 4.596 9.630 10.447 -0.2807 -0.1518 -0.0425 +14111TIP3 H196956 4.648 9.619 10.527 -1.3459 0.6011 0.7989 +14111TIP3 H296957 4.516 9.580 10.464 -0.5281 0.0449 -0.6153 +14112TIP3 OH296958 3.279 11.059 13.853 0.0346 0.2215 0.2828 +14112TIP3 H196959 3.289 11.154 13.854 -1.6300 0.4172 0.5650 +14112TIP3 H296960 3.323 11.031 13.772 0.6223 1.2064 0.2470 +14113TIP3 OH296961 3.445 9.090 11.450 -0.1621 0.2676 0.1995 +14113TIP3 H196962 3.404 9.154 11.393 -1.5368 1.4443 2.4070 +14113TIP3 H296963 3.375 9.030 11.474 0.5596 -0.6419 0.1101 +14114TIP3 OH296964 2.619 3.923 10.349 -0.3191 -0.8959 0.1925 +14114TIP3 H196965 2.710 3.895 10.364 -0.1473 -1.1559 -1.1674 +14114TIP3 H296966 2.602 3.987 10.419 1.5562 0.5852 -0.5884 +14115TIP3 OH296967 0.393 4.455 11.100 -0.3530 0.3288 0.0600 +14115TIP3 H196968 0.419 4.417 11.016 -0.3732 0.7568 -0.1406 +14115TIP3 H296969 0.298 4.460 11.095 -0.6567 -2.3053 1.2394 +14116TIP3 OH296970 2.510 10.935 13.209 0.1185 0.3763 0.2867 +14116TIP3 H196971 2.527 11.026 13.185 1.3525 0.5987 1.8373 +14116TIP3 H296972 2.457 10.942 13.289 -0.6278 -0.2927 -0.1398 +14117TIP3 OH296973 6.839 7.136 14.558 0.1792 0.6310 -0.4910 +14117TIP3 H196974 6.864 7.046 14.580 -1.5625 0.3914 0.7349 +14117TIP3 H296975 6.871 7.188 14.632 -0.0246 0.8037 -0.5233 +14118TIP3 OH296976 9.392 6.667 11.787 -0.3545 -0.3971 -0.5017 +14118TIP3 H196977 9.468 6.711 11.826 -0.0420 -1.1773 -0.2062 +14118TIP3 H296978 9.361 6.727 11.720 0.4363 0.0018 -0.5186 +14119TIP3 OH296979 4.933 10.082 9.447 -0.1479 -0.3457 -0.1249 +14119TIP3 H196980 4.932 10.150 9.514 1.7701 -0.7648 0.3781 +14119TIP3 H296981 4.841 10.057 9.438 -0.8320 1.8586 0.0951 +14120TIP3 OH296982 5.279 10.616 14.924 0.5598 0.4836 -0.3329 +14120TIP3 H196983 5.357 10.561 14.923 0.5872 0.5184 0.0094 +14120TIP3 H296984 5.307 10.699 14.885 1.0270 0.9544 0.9715 +14121TIP3 OH296985 5.207 3.474 9.261 0.0618 0.0004 0.1341 +14121TIP3 H196986 5.118 3.443 9.282 -0.5218 2.0303 0.8486 +14121TIP3 H296987 5.258 3.456 9.340 -0.3608 1.0758 0.6780 +14122TIP3 OH296988 3.969 11.058 12.280 0.4479 0.2697 0.4004 +14122TIP3 H196989 3.981 11.053 12.375 -1.3044 -1.4375 0.5935 +14122TIP3 H296990 3.884 11.103 12.270 0.3211 -0.1239 -0.3302 +14123TIP3 OH296991 7.338 11.288 11.681 -0.2938 -0.6071 0.1622 +14123TIP3 H196992 7.251 11.322 11.657 0.2144 1.0162 0.4751 +14123TIP3 H296993 7.357 11.330 11.764 1.0078 -0.5295 -0.1608 +14124TIP3 OH296994 2.017 10.863 8.982 -0.0829 -0.1302 -0.3742 +14124TIP3 H196995 1.959 10.926 9.026 1.6296 0.8014 0.6387 +14124TIP3 H296996 1.984 10.777 9.012 -1.3281 0.3301 -0.3437 +14125TIP3 OH296997 8.610 9.612 13.527 -0.6492 -0.2149 -0.0548 +14125TIP3 H196998 8.518 9.599 13.551 -0.2544 -0.4478 1.4582 +14125TIP3 H296999 8.659 9.576 13.601 0.6481 0.4839 -0.5439 +14126TIP3 OH297000 3.634 8.249 8.779 0.0646 -0.1093 0.2246 +14126TIP3 H197001 3.656 8.341 8.792 0.8368 -0.0552 -1.2129 +14126TIP3 H297002 3.545 8.249 8.746 1.0835 0.4563 -2.9146 +14127TIP3 OH297003 6.507 9.074 11.708 0.0172 0.5762 0.3211 +14127TIP3 H197004 6.453 9.006 11.668 -0.8899 1.8313 -0.6822 +14127TIP3 H297005 6.539 9.126 11.635 0.5605 1.3161 1.0648 +14128TIP3 OH297006 5.733 3.411 7.937 0.0255 0.1709 -0.1972 +14128TIP3 H197007 5.794 3.440 7.869 0.6686 0.4955 0.5020 +14128TIP3 H297008 5.750 3.317 7.944 -0.0503 0.1325 -0.4813 +14129TIP3 OH297009 10.643 7.569 11.335 0.6292 0.1261 -0.3590 +14129TIP3 H197010 10.601 7.649 11.366 -2.2846 -1.2481 -0.3555 +14129TIP3 H297011 10.647 7.579 11.240 -1.2890 -0.3140 -0.5282 +14130TIP3 OH297012 0.483 9.479 14.494 -0.4180 0.1056 0.2509 +14130TIP3 H197013 0.524 9.451 14.576 0.3840 -4.0067 -1.2956 +14130TIP3 H297014 0.548 9.537 14.453 0.7722 -0.6658 0.9731 +14131TIP3 OH297015 1.456 0.294 9.064 -0.5510 -0.9439 0.3412 +14131TIP3 H197016 1.376 0.310 9.113 -0.0205 -1.2577 1.3451 +14131TIP3 H297017 1.512 0.370 9.082 -1.2656 0.1921 -1.8199 +14132TIP3 OH297018 0.621 5.507 14.143 0.1113 0.1198 0.2239 +14132TIP3 H197019 0.673 5.443 14.192 -1.1614 0.5016 2.1781 +14132TIP3 H297020 0.551 5.455 14.103 -1.0089 0.2508 1.9334 +14133TIP3 OH297021 9.513 8.193 10.587 0.0278 0.1988 0.2433 +14133TIP3 H197022 9.566 8.268 10.560 0.7233 0.0856 1.2511 +14133TIP3 H297023 9.489 8.211 10.677 1.6792 -1.5439 1.1176 +14134TIP3 OH297024 4.264 8.282 8.489 0.7566 -0.8365 0.0716 +14134TIP3 H197025 4.322 8.358 8.485 -1.1771 0.7144 0.2765 +14134TIP3 H297026 4.324 8.207 8.496 2.6911 0.7938 2.6531 +14135TIP3 OH297027 0.286 3.361 8.781 0.1888 -0.1744 -0.2742 +14135TIP3 H197028 0.303 3.438 8.835 2.2547 -1.6749 1.4057 +14135TIP3 H297029 0.222 3.390 8.716 0.1230 2.6351 0.9224 +14136TIP3 OH297030 4.319 1.968 13.388 0.4847 -0.1408 0.0930 +14136TIP3 H197031 4.350 2.040 13.442 1.2611 0.7639 -1.4900 +14136TIP3 H297032 4.317 2.003 13.300 -0.5085 -1.6461 -0.5216 +14137TIP3 OH297033 7.347 0.162 11.042 -0.1506 0.0804 -0.2689 +14137TIP3 H197034 7.370 0.093 10.980 -0.8625 0.7509 -1.3018 +14137TIP3 H297035 7.253 0.174 11.031 0.1064 1.8598 -0.8037 +14138TIP3 OH297036 3.094 6.457 12.376 -0.6872 -0.3963 -0.8132 +14138TIP3 H197037 3.144 6.437 12.455 -2.7921 2.7836 1.5374 +14138TIP3 H297038 3.030 6.386 12.370 -1.0665 -0.2453 0.9000 +14139TIP3 OH297039 9.231 3.118 8.212 1.1562 -0.3003 -0.0292 +14139TIP3 H197040 9.241 3.106 8.118 -1.7279 -0.7683 -0.3496 +14139TIP3 H297041 9.240 3.030 8.249 0.8352 -0.3352 -0.0331 +14140TIP3 OH297042 5.643 5.407 14.374 -0.1864 -0.7253 0.4889 +14140TIP3 H197043 5.666 5.351 14.299 -0.1865 0.9421 -0.8168 +14140TIP3 H297044 5.711 5.388 14.439 0.5451 -1.3072 -0.4152 +14141TIP3 OH297045 8.211 1.554 10.292 -0.3740 -0.2047 -0.2489 +14141TIP3 H197046 8.230 1.460 10.294 -1.1649 -0.3798 -0.5876 +14141TIP3 H297047 8.182 1.575 10.380 -0.9099 -0.4413 -0.3626 +14142TIP3 OH297048 11.234 0.193 8.975 -0.1535 0.0336 -0.1324 +14142TIP3 H197049 11.224 0.126 9.042 -0.1926 1.1552 1.0302 +14142TIP3 H297050 11.144 0.220 8.954 -0.1183 0.0712 -0.2365 +14143TIP3 OH297051 0.474 6.412 12.663 -0.2190 0.6909 -0.4392 +14143TIP3 H197052 0.547 6.474 12.654 -0.1334 0.7855 0.6870 +14143TIP3 H297053 0.504 6.350 12.730 -0.4576 -0.3574 -1.2809 +14144TIP3 OH297054 10.118 6.080 8.443 0.2558 -0.3431 -0.5489 +14144TIP3 H197055 10.132 6.046 8.531 -0.2332 1.8187 0.4387 +14144TIP3 H297056 10.203 6.118 8.419 0.2499 -0.4797 -0.7843 +14145TIP3 OH297057 0.376 5.355 7.635 0.2827 0.5454 0.2757 +14145TIP3 H197058 0.374 5.283 7.572 -0.3204 0.2750 0.5938 +14145TIP3 H297059 0.289 5.354 7.675 1.3285 -0.7546 2.7498 +14146TIP3 OH297060 5.314 7.794 14.857 0.3612 0.2597 -0.0101 +14146TIP3 H197061 5.394 7.819 14.902 -0.2950 -0.2658 1.4952 +14146TIP3 H297062 5.246 7.799 14.923 -0.6787 -0.3500 -0.9874 +14147TIP3 OH297063 10.179 9.196 11.993 -0.4015 -0.7733 0.1057 +14147TIP3 H197064 10.130 9.278 11.983 0.7598 0.3136 2.4885 +14147TIP3 H297065 10.176 9.155 11.907 0.6931 2.7331 -1.7742 +14148TIP3 OH297066 10.342 4.028 8.237 -0.1944 0.2938 0.3158 +14148TIP3 H197067 10.276 4.037 8.168 -0.5321 2.6525 0.8874 +14148TIP3 H297068 10.348 4.114 8.277 2.0594 -0.2823 1.3935 +14149TIP3 OH297069 3.670 9.303 11.436 0.4021 0.0699 0.9057 +14149TIP3 H197070 3.618 9.375 11.469 -0.2120 0.4051 -0.6855 +14149TIP3 H297071 3.621 9.224 11.460 -0.6920 0.3639 -0.2272 +14150TIP3 OH297072 9.607 11.355 9.520 -0.1665 -0.0168 0.4094 +14150TIP3 H197073 9.584 11.447 9.528 -0.6478 -0.0997 0.0487 +14150TIP3 H297074 9.699 11.355 9.495 0.1063 0.3366 1.3960 +14151TIP3 OH297075 10.382 7.442 12.738 0.8942 -0.1133 0.0389 +14151TIP3 H197076 10.416 7.488 12.661 1.4613 -0.0807 0.3068 +14151TIP3 H297077 10.424 7.484 12.812 -1.7551 1.7817 0.6250 +14152TIP3 OH297078 9.556 9.236 9.462 0.0714 -0.4638 0.5884 +14152TIP3 H197079 9.560 9.165 9.398 -0.4689 0.1496 -0.1384 +14152TIP3 H297080 9.470 9.226 9.504 -0.5206 0.4497 -0.3527 +14153TIP3 OH297081 9.539 4.993 10.477 0.2596 -0.5917 -0.1559 +14153TIP3 H197082 9.571 4.903 10.480 0.3328 -0.5504 1.8934 +14153TIP3 H297083 9.619 5.047 10.476 0.2314 -0.5444 0.0635 +14154TIP3 OH297084 4.501 8.460 10.053 -0.2711 -0.0549 0.4335 +14154TIP3 H197085 4.428 8.400 10.068 1.2554 -1.4651 2.9339 +14154TIP3 H297086 4.478 8.538 10.103 -0.1720 -0.4093 1.0381 +14155TIP3 OH297087 2.054 6.862 8.210 0.1236 0.3585 0.5632 +14155TIP3 H197088 2.088 6.935 8.158 -0.3998 -0.9826 -1.8193 +14155TIP3 H297089 2.044 6.790 8.147 -1.5476 -1.0835 2.3328 +14156TIP3 OH297090 0.204 1.716 7.476 -0.3629 -0.0576 0.6186 +14156TIP3 H197091 0.170 1.632 7.508 -0.3618 -0.3411 -0.0986 +14156TIP3 H297092 0.126 1.762 7.445 -0.3407 0.1235 0.8377 +14157TIP3 OH297093 0.763 1.168 10.054 0.0246 0.4039 0.6020 +14157TIP3 H197094 0.858 1.159 10.057 0.1608 0.6029 -1.4947 +14157TIP3 H297095 0.747 1.261 10.072 0.4508 0.8904 -1.2728 +14158TIP3 OH297096 4.731 4.522 10.065 0.3339 0.6132 -0.1831 +14158TIP3 H197097 4.805 4.466 10.041 0.0803 0.2090 -0.0265 +14158TIP3 H297098 4.690 4.544 9.982 0.8480 1.1480 -0.3014 +14159TIP3 OH297099 4.199 0.579 14.490 0.3065 -0.6997 0.0197 +14159TIP3 H197100 4.140 0.616 14.556 1.2427 -0.2168 0.5955 +14159TIP3 H297101 4.284 0.577 14.532 0.8926 -0.5259 -1.1261 +14160TIP3 OH297102 1.494 10.977 8.532 -0.3553 0.0529 -0.0054 +14160TIP3 H197103 1.437 11.046 8.565 -1.8327 -0.5611 -1.1733 +14160TIP3 H297104 1.581 11.000 8.565 -0.7272 2.6127 -0.6174 +14161TIP3 OH297105 4.849 10.894 7.849 -0.0922 -0.1244 0.4788 +14161TIP3 H197106 4.855 10.943 7.767 -1.7875 0.8182 0.8591 +14161TIP3 H297107 4.789 10.822 7.829 -1.2037 0.5971 1.0542 +14162TIP3 OH297108 2.139 7.713 8.581 -0.2417 0.3445 -0.4078 +14162TIP3 H197109 2.074 7.676 8.520 -1.2620 1.7225 -0.1903 +14162TIP3 H297110 2.214 7.734 8.525 -0.9004 0.9512 -1.0801 +14163TIP3 OH297111 2.139 11.498 12.333 0.6403 0.3518 -0.4665 +14163TIP3 H197112 2.221 11.457 12.361 0.2250 -0.2714 -0.1365 +14163TIP3 H297113 2.113 11.448 12.255 0.2815 0.1820 -0.2364 +14164TIP3 OH297114 10.106 9.023 11.183 -0.5763 0.1774 0.7368 +14164TIP3 H197115 10.062 8.962 11.124 -0.8884 0.6928 0.4295 +14164TIP3 H297116 10.051 9.102 11.181 1.3170 1.5360 -1.1034 +14165TIP3 OH297117 11.172 10.868 7.339 0.1331 -0.4091 0.2525 +14165TIP3 H197118 11.106 10.822 7.288 2.1651 -1.4918 -1.5429 +14165TIP3 H297119 11.245 10.806 7.347 1.3732 1.0762 1.2610 +14166TIP3 OH297120 7.200 10.610 8.839 0.4035 0.1154 0.5698 +14166TIP3 H197121 7.246 10.668 8.779 1.0492 0.1025 1.0533 +14166TIP3 H297122 7.162 10.668 8.905 -0.4554 0.1472 0.0695 +14167TIP3 OH297123 11.367 7.654 9.254 -0.2251 0.0021 -0.2050 +14167TIP3 H197124 11.277 7.634 9.230 0.1852 -0.7740 -1.1673 +14167TIP3 H297125 11.386 7.736 9.210 -0.3649 0.0240 -0.2259 +14168TIP3 OH297126 1.346 7.038 12.782 -0.1703 0.5029 0.0403 +14168TIP3 H197127 1.299 7.017 12.701 1.2956 0.8017 -0.9409 +14168TIP3 H297128 1.314 6.975 12.846 0.7854 -1.7844 -1.5852 +14169TIP3 OH297129 2.199 3.834 11.306 0.0784 0.4899 -0.2584 +14169TIP3 H197130 2.247 3.902 11.354 0.1763 0.9947 -1.0506 +14169TIP3 H297131 2.240 3.752 11.333 -0.5276 0.6656 1.2865 +14170TIP3 OH297132 6.183 7.162 11.397 0.3915 0.0619 -0.1005 +14170TIP3 H197133 6.107 7.136 11.345 0.7980 0.4570 -0.9041 +14170TIP3 H297134 6.249 7.188 11.333 0.6382 1.3033 0.6232 +14171TIP3 OH297135 11.115 4.898 9.889 0.1346 -0.8272 -0.1166 +14171TIP3 H197136 11.138 4.984 9.854 -1.4627 0.2152 1.2647 +14171TIP3 H297137 11.115 4.910 9.984 -3.6992 -1.2522 0.0830 +14172TIP3 OH297138 0.801 3.117 9.754 0.6239 -0.2758 -0.7610 +14172TIP3 H197139 0.881 3.082 9.792 0.0576 -0.4308 0.3423 +14172TIP3 H297140 0.747 3.140 9.830 -0.2936 0.0115 -1.4829 +14173TIP3 OH297141 4.314 4.485 13.088 -0.2062 -0.1702 0.3665 +14173TIP3 H197142 4.248 4.514 13.025 0.5577 2.6776 0.7303 +14173TIP3 H297143 4.395 4.476 13.037 0.6044 2.9186 0.9155 +14174TIP3 OH297144 0.393 10.285 8.363 -0.1183 -0.0080 0.6776 +14174TIP3 H197145 0.321 10.314 8.307 -0.8155 -0.8175 1.1389 +14174TIP3 H297146 0.471 10.292 8.308 -0.0197 3.6634 0.9963 +14175TIP3 OH297147 6.325 6.677 9.321 0.6804 -0.1389 -0.4356 +14175TIP3 H197148 6.279 6.595 9.336 -1.2919 0.9841 0.1284 +14175TIP3 H297149 6.300 6.733 9.395 -1.2224 2.2164 -2.6394 +14176TIP3 OH297150 0.327 0.838 8.503 0.3973 -0.0086 -0.5754 +14176TIP3 H197151 0.258 0.862 8.441 0.0595 -0.2706 -0.3027 +14176TIP3 H297152 0.316 0.744 8.516 -1.2893 0.4725 2.0000 +14177TIP3 OH297153 9.207 9.231 9.288 0.4763 0.2067 0.4606 +14177TIP3 H197154 9.183 9.301 9.226 -0.4372 -0.7850 -0.3475 +14177TIP3 H297155 9.145 9.240 9.359 -0.5748 -0.6469 -0.3238 +14178TIP3 OH297156 2.359 10.795 11.541 0.5777 -0.0317 0.5806 +14178TIP3 H197157 2.385 10.868 11.597 0.3958 0.2044 0.3527 +14178TIP3 H297158 2.341 10.834 11.456 1.4443 -0.4745 0.1828 +14179TIP3 OH297159 8.497 11.510 13.538 0.4984 0.0775 0.2499 +14179TIP3 H197160 8.543 11.431 13.511 2.0917 0.5947 1.3450 +14179TIP3 H297161 8.475 11.496 13.630 1.0355 1.0007 0.5357 +14180TIP3 OH297162 2.816 8.785 12.620 -0.6330 -0.4029 0.1308 +14180TIP3 H197163 2.844 8.817 12.534 1.7569 -1.3366 0.5108 +14180TIP3 H297164 2.742 8.727 12.601 -0.4075 -0.2771 -1.2401 +14181TIP3 OH297165 0.325 1.478 13.081 -0.4336 0.0642 -0.1642 +14181TIP3 H197166 0.277 1.523 13.151 -0.0382 -1.1196 0.9180 +14181TIP3 H297167 0.417 1.495 13.102 -0.3175 0.4436 -0.9350 +14182TIP3 OH297168 3.643 7.243 14.002 -0.8133 0.1436 -0.4227 +14182TIP3 H197169 3.718 7.298 13.982 1.1235 -1.5593 1.5459 +14182TIP3 H297170 3.623 7.263 14.094 -1.3994 -0.8913 -0.3148 +14183TIP3 OH297171 10.988 10.842 11.995 -0.2960 0.1615 -0.0764 +14183TIP3 H197172 11.078 10.851 11.964 -0.1853 -0.3985 0.0822 +14183TIP3 H297173 10.944 10.922 11.965 0.4323 0.7778 0.4695 +14184TIP3 OH297174 0.619 0.252 11.029 -0.0279 0.4170 0.0252 +14184TIP3 H197175 0.713 0.264 11.034 0.0398 -0.3478 0.9049 +14184TIP3 H297176 0.590 0.251 11.120 -0.5490 -1.7170 -0.0927 +14185TIP3 OH297177 3.476 4.700 10.156 0.2183 -0.6411 -0.1552 +14185TIP3 H197178 3.432 4.779 10.123 -2.0133 -1.2274 1.1831 +14185TIP3 H297179 3.450 4.631 10.094 -1.9578 -1.2410 1.2866 +14186TIP3 OH297180 1.971 7.602 8.024 0.4629 0.2631 -0.2447 +14186TIP3 H197181 1.978 7.518 8.070 0.5687 0.2496 -0.2841 +14186TIP3 H297182 1.884 7.635 8.046 1.7130 1.9046 2.7823 +14187TIP3 OH297183 0.557 5.021 10.513 0.0698 0.4058 0.5462 +14187TIP3 H197184 0.475 5.069 10.526 -0.9480 -0.6938 -1.4165 +14187TIP3 H297185 0.574 4.980 10.598 -0.2585 2.3252 1.5971 +14188TIP3 OH297186 4.517 7.360 12.050 0.4257 -0.7144 0.1610 +14188TIP3 H197187 4.603 7.352 12.009 0.8632 1.4233 0.5168 +14188TIP3 H297188 4.522 7.442 12.100 -1.6983 -0.7325 0.5081 +14189TIP3 OH297189 11.072 5.234 9.104 0.1751 -0.0743 0.2424 +14189TIP3 H197190 10.988 5.232 9.059 -0.5046 -1.0000 1.5106 +14189TIP3 H297191 11.124 5.166 9.060 -0.1717 -0.3680 0.2819 +14190TIP3 OH297192 8.919 1.678 13.751 0.5237 0.5254 0.1195 +14190TIP3 H197193 8.882 1.701 13.837 1.4532 0.9193 0.4237 +14190TIP3 H297194 8.846 1.638 13.704 0.3939 -1.2361 1.6729 +14191TIP3 OH297195 7.764 10.392 11.598 0.0231 -0.1077 -0.3281 +14191TIP3 H197196 7.852 10.389 11.635 -0.4244 1.3112 1.0030 +14191TIP3 H297197 7.763 10.325 11.531 1.6594 -1.1578 0.6355 +14192TIP3 OH297198 4.897 8.730 8.026 0.5227 -0.4505 0.2190 +14192TIP3 H197199 4.933 8.769 7.946 0.6415 -0.7853 0.1069 +14192TIP3 H297200 4.968 8.735 8.090 -0.1756 1.5271 0.8867 +14193TIP3 OH297201 7.755 5.287 12.620 0.1562 -0.2104 -0.4189 +14193TIP3 H197202 7.702 5.276 12.542 0.7134 0.7020 -0.9442 +14193TIP3 H297203 7.843 5.306 12.588 -0.0831 2.7268 0.3132 +14194TIP3 OH297204 2.665 2.111 14.009 0.2004 -0.2207 0.2888 +14194TIP3 H197205 2.682 2.199 13.975 0.2949 -0.8755 -1.4439 +14194TIP3 H297206 2.648 2.125 14.103 2.5646 1.3574 0.5613 +14195TIP3 OH297207 2.608 0.445 14.297 0.0408 0.1445 0.0195 +14195TIP3 H197208 2.656 0.482 14.222 -0.9119 0.4466 -0.4614 +14195TIP3 H297209 2.620 0.508 14.367 -0.9828 1.0631 -0.5877 +14196TIP3 OH297210 0.209 0.590 8.426 -0.0355 0.1473 0.6115 +14196TIP3 H197211 0.196 0.584 8.332 0.2216 -0.4756 0.6098 +14196TIP3 H297212 0.128 0.557 8.464 -0.3279 0.8568 0.6128 +14197TIP3 OH297213 1.991 4.187 11.084 0.1121 -0.8402 -0.2059 +14197TIP3 H197214 2.011 4.105 11.129 1.1669 -0.8013 -0.5667 +14197TIP3 H297215 1.896 4.186 11.072 0.0211 -1.6360 0.4947 +14198TIP3 OH297216 7.817 1.247 8.590 -0.1108 0.6032 0.0730 +14198TIP3 H197217 7.733 1.220 8.554 -0.0014 2.4293 -1.7392 +14198TIP3 H297218 7.798 1.327 8.639 0.4497 0.6594 0.2093 +14199TIP3 OH297219 5.342 8.293 14.302 -0.1429 0.3666 0.6536 +14199TIP3 H197220 5.395 8.294 14.382 -1.8809 -0.6641 1.9130 +14199TIP3 H297221 5.260 8.335 14.328 -0.4429 0.7504 -0.8535 +14200TIP3 OH297222 2.236 3.640 7.525 -0.2446 0.2107 -0.4018 +14200TIP3 H197223 2.179 3.685 7.463 1.5168 1.8409 -0.9143 +14200TIP3 H297224 2.316 3.621 7.476 0.8479 0.7507 1.1030 +14201TIP3 OH297225 6.621 0.192 9.904 0.0609 -0.1249 0.0406 +14201TIP3 H197226 6.643 0.199 9.811 1.3096 0.8385 0.3853 +14201TIP3 H297227 6.537 0.239 9.912 0.8721 1.4535 -0.2959 +14202TIP3 OH297228 1.907 2.739 12.290 -0.3333 -0.0583 0.2225 +14202TIP3 H197229 1.929 2.804 12.223 -1.3128 0.7036 0.6192 +14202TIP3 H297230 1.858 2.671 12.242 -0.0523 -0.0804 -0.0356 +14203TIP3 OH297231 7.328 7.755 9.284 0.0335 0.2528 -0.6601 +14203TIP3 H197232 7.298 7.689 9.221 -0.5061 0.5117 -0.6838 +14203TIP3 H297233 7.337 7.707 9.366 0.4256 -0.0172 -0.8587 +14204TIP3 OH297234 11.183 10.586 13.341 0.9736 -0.4900 -0.4976 +14204TIP3 H197235 11.114 10.536 13.298 0.5437 -0.6443 0.3422 +14204TIP3 H297236 11.211 10.650 13.276 0.2072 -0.5898 -0.9378 +14205TIP3 OH297237 2.611 0.014 20.857 0.0326 -0.0887 -0.2901 +14205TIP3 H197238 2.607 -0.007 20.764 0.9284 0.2501 -0.4145 +14205TIP3 H297239 2.519 0.024 20.884 -0.2006 1.1055 -1.4306 +14206TIP3 OH297240 1.381 1.716 11.045 0.1806 0.7541 1.0452 +14206TIP3 H197241 1.462 1.674 11.071 0.0903 -0.8580 -1.0777 +14206TIP3 H297242 1.400 1.810 11.050 1.5889 0.4461 2.2216 +14207TIP3 OH297243 8.666 10.588 13.578 -0.3084 0.2818 -0.0983 +14207TIP3 H197244 8.638 10.639 13.654 0.7641 0.0709 0.4497 +14207TIP3 H297245 8.683 10.654 13.511 0.7877 0.6530 0.5174 +14208TIP3 OH297246 3.596 7.232 11.868 0.2227 0.2696 0.0470 +14208TIP3 H197247 3.531 7.168 11.897 -0.7431 1.8379 1.4999 +14208TIP3 H297248 3.629 7.272 11.948 0.4617 1.9026 -0.8149 +14209TIP3 OH297249 9.860 10.116 13.330 0.0992 0.0649 -0.2275 +14209TIP3 H197250 9.867 10.138 13.237 -1.3460 -1.0735 -0.6517 +14209TIP3 H297251 9.785 10.056 13.335 0.6856 -0.6034 1.5465 +14210TIP3 OH297252 1.361 6.649 10.840 0.0708 -0.0535 -0.3184 +14210TIP3 H197253 1.393 6.583 10.778 1.0408 0.2481 -0.1510 +14210TIP3 H297254 1.324 6.718 10.784 -0.1565 -0.3349 -0.5202 +14211TIP3 OH297255 1.873 5.641 2.276 -0.7918 0.7659 -0.4186 +14211TIP3 H197256 1.868 5.729 2.239 1.3419 0.4085 -1.7211 +14211TIP3 H297257 1.874 5.655 2.371 -0.4850 2.1353 -0.6031 +14212TIP3 OH297258 2.366 0.914 7.041 -0.1100 -0.1763 0.0744 +14212TIP3 H197259 2.333 0.831 7.006 1.0241 -0.3122 -0.6802 +14212TIP3 H297260 2.330 0.980 6.983 0.4150 -0.2763 -0.3677 +14213TIP3 OH297261 11.508 5.875 11.357 -0.2921 -0.3181 -0.2627 +14213TIP3 H197262 11.583 5.817 11.369 0.9950 1.1861 -0.7295 +14213TIP3 H297263 11.468 5.881 11.444 0.3679 -0.8019 0.0823 +14214TIP3 OH297264 4.725 10.567 9.099 -0.1058 0.1872 -0.0681 +14214TIP3 H197265 4.648 10.542 9.049 0.4139 -1.3075 -0.1820 +14214TIP3 H297266 4.796 10.570 9.035 0.2803 -0.3084 0.3171 +14215TIP3 OH297267 10.313 1.802 8.290 -0.0140 0.6340 -0.1494 +14215TIP3 H197268 10.308 1.748 8.369 -0.0686 -0.3905 -0.8349 +14215TIP3 H297269 10.392 1.855 8.302 0.7618 -0.5298 -0.0315 +14216TIP3 OH297270 2.591 6.749 14.726 -0.3449 0.1935 0.4608 +14216TIP3 H197271 2.502 6.715 14.719 0.0537 -0.8143 0.1311 +14216TIP3 H297272 2.612 6.781 14.638 -0.1281 -0.2251 0.3584 +14217TIP3 OH297273 5.179 4.598 9.043 -0.1720 -0.2021 0.1039 +14217TIP3 H197274 5.117 4.670 9.034 -0.0272 0.0161 0.7671 +14217TIP3 H297275 5.241 4.628 9.110 0.1161 -0.7850 0.1061 +14218TIP3 OH297276 8.826 3.368 13.286 0.2853 0.1699 0.1786 +14218TIP3 H197277 8.735 3.352 13.311 0.2183 0.6720 0.2579 +14218TIP3 H297278 8.862 3.281 13.272 0.2027 -0.1119 1.5929 +14219TIP3 OH297279 1.744 3.024 8.601 0.1542 -0.0543 -0.8368 +14219TIP3 H197280 1.833 3.053 8.621 -0.7208 1.3171 1.4628 +14219TIP3 H297281 1.691 3.055 8.675 -2.2794 -0.6845 -2.1964 +14220TIP3 OH297282 6.167 4.110 9.773 0.1393 -0.1644 -0.5440 +14220TIP3 H197283 6.123 4.066 9.845 0.6490 -1.0490 -0.7603 +14220TIP3 H297284 6.255 4.127 9.807 0.0521 0.3863 -0.5856 +14221TIP3 OH297285 3.137 3.745 1.973 -0.3660 0.1684 -0.0273 +14221TIP3 H197286 3.084 3.801 2.030 1.1976 -1.2896 3.1373 +14221TIP3 H297287 3.134 3.659 2.015 -0.0707 -1.3671 -2.9232 +14222TIP3 OH297288 7.472 5.088 7.756 -0.6449 0.0615 -0.3577 +14222TIP3 H197289 7.466 5.139 7.838 0.6150 -1.9061 1.0615 +14222TIP3 H297290 7.515 5.148 7.694 -2.5970 1.9776 0.0262 +14223TIP3 OH297291 7.483 5.232 13.837 0.8229 0.2106 -0.0355 +14223TIP3 H197292 7.408 5.238 13.896 -0.4755 0.3799 -1.6562 +14223TIP3 H297293 7.502 5.323 13.813 0.1485 0.0220 -1.3228 +14224TIP3 OH297294 4.244 5.016 11.402 0.4446 -0.3466 -0.5796 +14224TIP3 H197295 4.204 4.938 11.364 -0.1746 -0.4423 0.2356 +14224TIP3 H297296 4.175 5.082 11.401 1.4318 0.7487 -2.7797 +14225TIP3 OH297297 1.665 2.501 10.742 0.1196 0.2235 0.2127 +14225TIP3 H197298 1.611 2.453 10.804 -0.8297 -1.6847 -1.9394 +14225TIP3 H297299 1.690 2.436 10.676 0.2204 2.2947 -1.9572 +14226TIP3 OH297300 8.084 4.658 14.286 -0.4633 0.9738 -0.3407 +14226TIP3 H197301 8.077 4.566 14.261 -0.3072 0.4309 1.4765 +14226TIP3 H297302 8.177 4.679 14.272 -0.6679 1.1268 -1.5640 +14227TIP3 OH297303 7.798 7.651 12.260 -0.0349 0.2948 0.3322 +14227TIP3 H197304 7.812 7.600 12.180 -2.0149 0.3182 -0.0700 +14227TIP3 H297305 7.861 7.723 12.253 0.1477 0.0394 -0.9817 +14228TIP3 OH297306 3.752 8.616 12.438 -0.2147 0.5510 0.5002 +14228TIP3 H197307 3.798 8.548 12.488 -1.7383 -0.6365 0.3558 +14228TIP3 H297308 3.659 8.596 12.450 -0.6670 0.4459 -2.4666 +14229TIP3 OH297309 2.273 10.766 14.344 -0.3427 -0.0135 0.0714 +14229TIP3 H197310 2.333 10.720 14.403 -0.0273 -0.7829 -0.8133 +14229TIP3 H297311 2.248 10.845 14.391 0.0252 -0.5331 1.1580 +14230TIP3 OH297312 9.364 2.811 14.194 -0.4323 -0.2139 -0.3360 +14230TIP3 H197313 9.358 2.741 14.258 -0.1703 2.0930 2.4153 +14230TIP3 H297314 9.457 2.820 14.177 -0.4469 -0.3511 -0.4973 +14231TIP3 OH297315 4.597 7.024 14.699 -0.1513 0.7165 -0.0934 +14231TIP3 H197316 4.627 6.933 14.694 -0.0920 0.6754 0.8694 +14231TIP3 H297317 4.595 7.053 14.607 1.2520 0.2162 -0.3176 +14232TIP3 OH297318 2.319 4.759 10.770 -0.6783 0.1269 0.0870 +14232TIP3 H197319 2.341 4.784 10.680 0.8525 0.9068 0.6456 +14232TIP3 H297320 2.268 4.678 10.761 1.0801 -0.8724 -1.3925 +14233TIP3 OH297321 2.318 5.725 8.399 0.7891 0.0832 0.4374 +14233TIP3 H197322 2.309 5.669 8.322 -1.8788 -2.5789 2.4673 +14233TIP3 H297323 2.411 5.748 8.401 0.8406 1.4490 -4.1739 +14234TIP3 OH297324 8.919 6.308 8.301 0.0693 0.0961 -0.8119 +14234TIP3 H197325 8.892 6.229 8.348 -0.5217 -0.1377 -1.5068 +14234TIP3 H297326 8.905 6.286 8.208 0.9079 0.6452 -1.0847 +14235TIP3 OH297327 0.051 8.063 13.977 -0.2717 0.0737 0.4220 +14235TIP3 H197328 -0.000 8.034 14.052 -0.1816 0.7992 0.7655 +14235TIP3 H297329 -0.015 8.080 13.909 -0.2358 -2.5665 -0.3849 +14236TIP3 OH297330 9.911 3.080 9.276 0.0127 -0.3157 -0.7840 +14236TIP3 H197331 9.994 3.077 9.322 -0.4696 2.8775 0.5761 +14236TIP3 H297332 9.927 3.035 9.193 3.0474 0.1199 -0.5330 +14237TIP3 OH297333 3.849 9.921 9.399 -0.5478 -0.2559 0.1285 +14237TIP3 H197334 3.859 9.973 9.478 -2.1300 0.8543 -0.3539 +14237TIP3 H297335 3.843 9.831 9.430 0.2823 0.0223 1.1358 +14238TIP3 OH297336 4.359 6.124 9.778 -0.6839 -0.0559 -0.1072 +14238TIP3 H197337 4.404 6.094 9.857 0.2595 1.6868 0.0748 +14238TIP3 H297338 4.416 6.098 9.706 -2.0860 -2.6545 -0.3915 +14239TIP3 OH297339 1.898 6.934 12.738 0.0650 -0.0306 -0.7741 +14239TIP3 H197340 1.905 7.028 12.758 -1.0939 -0.3274 1.2967 +14239TIP3 H297341 1.805 6.918 12.728 0.2782 -0.9110 -1.4729 +14240TIP3 OH297342 4.506 0.032 11.279 0.1101 -0.2715 -0.9097 +14240TIP3 H197343 4.589 -0.000 11.244 1.5511 -0.2765 2.2352 +14240TIP3 H297344 4.529 0.111 11.327 -1.6234 -0.4732 0.3470 +14241TIP3 OH297345 6.213 11.298 11.451 0.4169 -0.2749 0.1877 +14241TIP3 H197346 6.243 11.281 11.361 0.9842 0.4242 0.2372 +14241TIP3 H297347 6.221 11.213 11.495 0.0938 -0.6341 -0.4322 +14242TIP3 OH297348 10.192 3.271 7.481 0.1271 0.2633 0.3026 +14242TIP3 H197349 10.112 3.264 7.534 -0.7381 0.2540 -0.9636 +14242TIP3 H297350 10.248 3.200 7.513 0.2803 1.2051 2.2381 +14243TIP3 OH297351 8.462 11.078 12.690 -0.4165 0.0961 0.1912 +14243TIP3 H197352 8.529 11.044 12.750 -0.7302 -1.2018 -0.1739 +14243TIP3 H297353 8.379 11.063 12.736 -0.8622 -2.8139 -1.3155 +14244TIP3 OH297354 1.548 0.749 11.338 0.7884 -0.0838 0.2868 +14244TIP3 H197355 1.526 0.803 11.414 -2.0346 -0.8489 0.1087 +14244TIP3 H297356 1.517 0.799 11.263 -0.6471 -1.3169 0.0219 +14245TIP3 OH297357 10.397 5.262 11.884 0.3302 0.3603 0.3615 +14245TIP3 H197358 10.324 5.224 11.835 0.8824 -1.1129 0.6393 +14245TIP3 H297359 10.469 5.266 11.821 -0.2135 2.7142 -0.1892 +14246TIP3 OH297360 10.762 9.621 12.495 -0.3988 -0.0197 0.8734 +14246TIP3 H197361 10.829 9.681 12.463 -0.2418 -0.2466 0.7710 +14246TIP3 H297362 10.680 9.656 12.460 -0.2860 0.0323 0.6623 +14247TIP3 OH297363 9.104 0.017 15.647 -0.1493 0.1991 -0.3283 +14247TIP3 H197364 9.164 -0.024 15.585 1.5670 -2.0583 2.5530 +14247TIP3 H297365 9.061 0.087 15.597 0.5058 -1.8846 -4.1781 +14248TIP3 OH297366 6.721 3.410 8.495 0.2669 0.1262 -0.8490 +14248TIP3 H197367 6.668 3.490 8.499 -0.0541 -0.1324 1.1614 +14248TIP3 H297368 6.700 3.372 8.410 -2.2054 0.4458 -0.4655 +14249TIP3 OH297369 4.800 1.883 13.203 0.2303 -0.1182 0.2889 +14249TIP3 H197370 4.793 1.969 13.244 1.0448 1.3813 -2.4570 +14249TIP3 H297371 4.814 1.822 13.276 -4.2083 1.3981 2.7957 +14250TIP3 OH297372 4.322 3.874 15.315 -0.0226 -0.4450 0.2636 +14250TIP3 H197373 4.296 3.844 15.228 -0.5562 -1.9932 0.9200 +14250TIP3 H297374 4.391 3.812 15.342 2.1899 1.6715 -0.1464 +14251TIP3 OH297375 0.973 2.594 15.097 0.0792 0.6044 -0.1146 +14251TIP3 H197376 0.919 2.603 15.019 0.6688 -0.5793 -0.6849 +14251TIP3 H297377 1.045 2.538 15.070 0.5445 0.5513 1.1622 +14252TIP3 OH297378 10.672 1.060 7.902 -0.2679 0.7112 0.0115 +14252TIP3 H197379 10.716 1.021 7.977 -1.4845 1.0400 0.9272 +14252TIP3 H297380 10.729 1.041 7.828 -1.5396 -4.4649 -0.0552 +14253TIP3 OH297381 5.381 8.279 11.145 -0.2015 0.0830 -0.3371 +14253TIP3 H197382 5.422 8.303 11.062 1.0287 -0.2897 0.1374 +14253TIP3 H297383 5.455 8.257 11.203 -0.9131 1.9135 1.3747 +14254TIP3 OH297384 5.756 8.097 8.244 0.1945 -0.5315 -0.2143 +14254TIP3 H197385 5.728 8.188 8.257 -1.9691 -1.2120 0.4392 +14254TIP3 H297386 5.791 8.095 8.155 -2.3057 0.4295 -1.3188 +14255TIP3 OH297387 7.189 2.090 11.399 0.4523 -0.1923 -0.4577 +14255TIP3 H197388 7.141 2.093 11.481 1.4486 2.5982 0.1209 +14255TIP3 H297389 7.269 2.040 11.419 0.7074 0.5086 0.2908 +14256TIP3 OH297390 10.600 10.476 10.000 0.3557 -0.1347 0.2340 +14256TIP3 H197391 10.607 10.426 10.082 -1.1847 -0.5687 0.1195 +14256TIP3 H297392 10.690 10.503 9.982 0.6467 0.6895 2.5192 +14257TIP3 OH297393 10.825 10.985 14.025 -0.3660 0.0734 -0.1574 +14257TIP3 H197394 10.735 11.004 13.997 -0.3174 -0.4857 -0.7101 +14257TIP3 H297395 10.861 10.929 13.956 -0.0818 -0.9457 0.7858 +14258TIP3 OH297396 9.677 9.742 14.683 -0.1055 -0.6198 0.1124 +14258TIP3 H197397 9.742 9.781 14.742 0.9592 -0.2048 -1.2816 +14258TIP3 H297398 9.597 9.740 14.735 0.8687 -0.6156 1.6965 +14259TIP3 OH297399 0.379 3.628 14.758 -0.1953 0.4262 0.3658 +14259TIP3 H197400 0.327 3.692 14.709 -0.6207 1.0086 1.5240 +14259TIP3 H297401 0.316 3.561 14.784 0.3605 -0.8017 -1.3405 +14260TIP3 OH297402 3.569 10.063 7.550 -0.1302 -0.3790 0.3098 +14260TIP3 H197403 3.652 10.016 7.550 1.5881 2.4218 1.2205 +14260TIP3 H297404 3.564 10.103 7.463 -2.0686 -2.8012 -0.8334 +14261TIP3 OH297405 2.398 4.157 13.985 0.1051 -0.0630 0.2545 +14261TIP3 H197406 2.441 4.168 14.070 0.7611 -2.9846 0.3971 +14261TIP3 H297407 2.328 4.094 14.002 0.5623 -1.0858 -1.4290 +14262TIP3 OH297408 7.229 1.105 13.659 0.4220 0.0929 0.0833 +14262TIP3 H197409 7.293 1.053 13.709 0.0248 -0.2635 0.2271 +14262TIP3 H297410 7.267 1.113 13.572 -0.1852 -1.7124 -0.3886 +14263TIP3 OH297411 8.559 3.009 14.095 0.1230 -0.1097 0.3669 +14263TIP3 H197412 8.534 3.100 14.084 0.3730 -0.1162 -0.2885 +14263TIP3 H297413 8.609 3.007 14.177 2.6620 0.9079 -1.0389 +14264TIP3 OH297414 0.818 4.948 10.435 -0.4814 -0.3117 -0.1449 +14264TIP3 H197415 0.749 4.993 10.483 -1.9821 -1.8916 -0.7425 +14264TIP3 H297416 0.824 4.862 10.477 -0.3328 -0.9481 -1.4337 +14265TIP3 OH297417 2.479 6.018 13.622 -0.7283 0.3714 0.0718 +14265TIP3 H197418 2.495 6.078 13.694 0.7021 0.6404 -0.4370 +14265TIP3 H297419 2.409 5.960 13.653 -1.3430 1.5759 0.9851 +14266TIP3 OH297420 10.777 7.242 13.977 -0.0866 0.3657 -0.2403 +14266TIP3 H197421 10.688 7.268 14.003 -0.3126 0.1709 -0.7961 +14266TIP3 H297422 10.768 7.149 13.954 0.8637 -0.5115 2.4864 +14267TIP3 OH297423 6.747 10.832 8.733 -0.2405 -0.7345 0.4687 +14267TIP3 H197424 6.674 10.892 8.752 -1.8877 -1.7298 -2.1542 +14267TIP3 H297425 6.718 10.747 8.768 0.6055 -0.7458 1.1916 +14268TIP3 OH297426 10.624 9.014 15.439 0.3868 0.6811 0.0918 +14268TIP3 H197427 10.664 8.947 15.493 -1.5503 -1.2746 -0.7059 +14268TIP3 H297428 10.683 9.023 15.364 0.1666 -1.0549 -0.3536 +14269TIP3 OH297429 1.297 8.966 12.308 -0.0000 0.6364 -0.1775 +14269TIP3 H197430 1.370 8.938 12.363 -0.1199 0.4046 -0.1325 +14269TIP3 H297431 1.286 9.059 12.328 -0.3764 0.4348 0.5804 +14270TIP3 OH297432 3.287 9.071 10.119 0.2126 -0.2627 -1.2796 +14270TIP3 H197433 3.287 9.030 10.206 -0.0374 -0.5592 -1.4161 +14270TIP3 H297434 3.378 9.072 10.093 0.4262 0.8447 -0.5392 +14271TIP3 OH297435 10.592 9.434 10.605 0.1107 -0.2515 -0.3554 +14271TIP3 H197436 10.519 9.470 10.554 -0.5447 0.1061 0.7958 +14271TIP3 H297437 10.605 9.346 10.570 -1.9574 -0.9460 0.4857 +14272TIP3 OH297438 7.861 6.281 10.489 -0.0758 0.7596 -0.1374 +14272TIP3 H197439 7.947 6.320 10.504 -0.1989 1.0620 -0.2112 +14272TIP3 H297440 7.815 6.291 10.572 0.1662 0.0638 0.0861 +14273TIP3 OH297441 7.565 4.776 9.756 -0.0574 0.2302 -0.6106 +14273TIP3 H197442 7.652 4.813 9.765 0.0174 -0.1725 0.4882 +14273TIP3 H297443 7.506 4.850 9.768 0.1131 0.2140 0.4361 +14274TIP3 OH297444 10.804 8.763 9.681 0.5495 0.7667 -0.4080 +14274TIP3 H197445 10.709 8.755 9.688 0.6567 -0.2419 0.1908 +14274TIP3 H297446 10.823 8.757 9.587 0.2464 -2.6609 -0.3814 +14275TIP3 OH297447 10.799 5.473 9.868 -0.3157 -0.3897 -0.0823 +14275TIP3 H197448 10.825 5.383 9.848 1.6087 0.3809 -1.3832 +14275TIP3 H297449 10.824 5.486 9.960 0.5534 -0.8183 -0.2501 +14276TIP3 OH297450 9.448 4.600 13.117 0.2127 -0.8445 -0.3800 +14276TIP3 H197451 9.535 4.622 13.085 -0.1871 -1.3269 -1.8866 +14276TIP3 H297452 9.422 4.524 13.065 -0.7039 -1.3531 0.7613 +14277TIP3 OH297453 9.299 0.052 12.311 -0.0190 -0.0761 -0.0987 +14277TIP3 H197454 9.288 0.014 12.398 1.2711 -0.8559 -0.2441 +14277TIP3 H297455 9.231 0.011 12.257 0.1324 -0.7390 0.2056 +14278TIP3 OH297456 5.761 8.545 7.722 -0.2896 0.2676 0.1758 +14278TIP3 H197457 5.827 8.497 7.772 -1.3793 0.0140 1.4573 +14278TIP3 H297458 5.702 8.580 7.789 -2.2344 -0.6885 -0.9444 +14279TIP3 OH297459 8.320 4.990 15.336 -0.6381 -0.5798 0.0115 +14279TIP3 H197460 8.387 4.928 15.310 -0.7697 -0.5952 -0.2922 +14279TIP3 H297461 8.338 5.007 15.429 0.0352 -0.2697 -0.1696 +14280TIP3 OH297462 10.953 9.782 12.658 0.1648 -0.5614 -0.2282 +14280TIP3 H197463 10.978 9.771 12.750 -3.1323 0.7535 0.9671 +14280TIP3 H297464 10.908 9.701 12.635 0.6622 -0.7380 -0.6012 +14281TIP3 OH297465 0.125 1.537 14.043 0.0070 0.6638 0.2689 +14281TIP3 H197466 0.124 1.629 14.014 -1.1995 0.6238 0.1392 +14281TIP3 H297467 0.040 1.525 14.086 0.5775 -0.1104 1.2184 +14282TIP3 OH297468 3.328 8.377 12.177 0.1231 0.5296 -0.3172 +14282TIP3 H197469 3.243 8.369 12.134 -0.4588 1.9595 0.5007 +14282TIP3 H297470 3.323 8.460 12.225 1.9566 0.6132 -0.1989 +14283TIP3 OH297471 9.618 2.008 12.317 -0.4585 1.0164 -0.4853 +14283TIP3 H197472 9.699 1.984 12.272 -0.5274 -0.5251 0.1373 +14283TIP3 H297473 9.635 2.094 12.354 1.9544 -0.3629 1.9679 +14284TIP3 OH297474 1.747 1.205 14.613 -0.1979 -0.0250 -0.1948 +14284TIP3 H197475 1.837 1.225 14.638 -0.4182 -0.0912 0.6669 +14284TIP3 H297476 1.750 1.114 14.584 0.2344 0.3294 -1.3073 +14285TIP3 OH297477 4.632 0.140 14.066 -0.3775 -0.6089 -0.0103 +14285TIP3 H197478 4.605 0.173 13.980 -0.9138 0.0049 0.3806 +14285TIP3 H297479 4.551 0.143 14.118 0.4892 1.8457 1.3828 +14286TIP3 OH297480 3.838 0.947 8.843 -0.0106 0.2744 0.4481 +14286TIP3 H197481 3.791 0.995 8.775 -1.9092 -3.3621 -1.0795 +14286TIP3 H297482 3.930 0.951 8.817 -0.5843 -0.1339 -1.8043 +14287TIP3 OH297483 3.028 8.332 8.928 0.3858 0.4881 -0.1012 +14287TIP3 H197484 3.091 8.376 8.985 1.4816 -2.1245 0.8202 +14287TIP3 H297485 3.042 8.239 8.943 -1.2574 -0.2565 -2.5732 +14288TIP3 OH297486 5.015 5.419 9.891 0.2387 -0.2715 0.2127 +14288TIP3 H197487 5.004 5.466 9.974 0.5752 -0.2754 0.2594 +14288TIP3 H297488 5.030 5.328 9.918 1.9320 -0.0138 0.2113 +14289TIP3 OH297489 5.850 7.546 9.006 -0.3256 0.2446 -0.1793 +14289TIP3 H197490 5.873 7.581 8.920 -0.0418 0.7814 0.1119 +14289TIP3 H297491 5.771 7.493 8.990 0.7217 -1.1085 -1.0710 +14290TIP3 OH297492 6.505 8.327 8.945 -0.1640 -0.1348 -0.6954 +14290TIP3 H197493 6.509 8.233 8.928 0.0473 -0.3471 0.4221 +14290TIP3 H297494 6.560 8.340 9.022 -2.5816 0.4021 1.0771 +14291TIP3 OH297495 3.798 4.596 10.078 0.5576 0.3772 0.0083 +14291TIP3 H197496 3.822 4.685 10.103 0.5828 0.8693 -1.6433 +14291TIP3 H297497 3.874 4.543 10.101 2.0833 1.3972 -2.2085 +14292TIP3 OH297498 4.932 10.544 7.715 -0.7532 0.3108 -0.3116 +14292TIP3 H197499 4.890 10.623 7.748 -0.2751 0.6145 -0.4330 +14292TIP3 H297500 4.987 10.573 7.643 -0.1659 -0.0559 -0.0160 +14293TIP3 OH297501 3.220 3.902 8.795 0.5280 -0.0801 -0.0224 +14293TIP3 H197502 3.210 3.975 8.856 -0.4176 -0.1786 -0.0482 +14293TIP3 H297503 3.312 3.906 8.768 0.2475 1.7507 -0.8293 +14294TIP3 OH297504 7.766 8.358 10.985 0.2673 -0.3096 -0.2369 +14294TIP3 H197505 7.820 8.322 10.914 1.3837 0.4631 0.2069 +14294TIP3 H297506 7.691 8.398 10.940 1.5798 1.2706 -1.1062 +14295TIP3 OH297507 10.091 1.164 10.945 -0.5020 -0.5295 -0.2492 +14295TIP3 H197508 10.035 1.200 10.876 -5.7551 -2.6986 2.3334 +14295TIP3 H297509 10.120 1.080 10.910 -1.9096 -0.9680 -0.4518 +14296TIP3 OH297510 3.077 11.558 13.160 -0.2514 -0.1554 0.5583 +14296TIP3 H197511 3.062 11.614 13.236 -1.3827 1.9436 -1.0917 +14296TIP3 H297512 2.991 11.524 13.137 0.0056 -0.4349 -0.0394 +14297TIP3 OH297513 10.597 10.137 12.132 0.6024 0.1178 0.3542 +14297TIP3 H197514 10.620 10.063 12.189 1.5677 -1.1482 -1.5904 +14297TIP3 H297515 10.681 10.177 12.109 0.1500 1.2595 0.5982 +14298TIP3 OH297516 1.735 1.844 14.135 -0.0346 -0.3758 -0.0161 +14298TIP3 H197517 1.738 1.937 14.113 -0.8416 -0.5512 -0.9196 +14298TIP3 H297518 1.826 1.814 14.124 0.3243 0.3984 0.7625 +14299TIP3 OH297519 4.414 9.865 10.979 0.0147 -0.2734 0.0745 +14299TIP3 H197520 4.428 9.946 10.931 0.0363 0.5480 1.3904 +14299TIP3 H297521 4.456 9.797 10.926 0.3293 0.6303 -0.8630 +14300TIP3 OH297522 4.132 5.843 13.506 -0.6311 0.3676 0.4920 +14300TIP3 H197523 4.160 5.758 13.541 2.4150 1.1726 0.3239 +14300TIP3 H297524 4.137 5.831 13.411 0.9763 1.0095 0.4664 +14301TIP3 OH297525 1.230 6.819 12.882 -0.2510 0.0345 -0.2618 +14301TIP3 H197526 1.267 6.737 12.849 -0.3162 0.7934 -2.3515 +14301TIP3 H297527 1.143 6.794 12.915 0.1237 -0.8896 0.0575 +14302TIP3 OH297528 7.125 3.681 8.658 -0.1787 -0.0440 -0.6573 +14302TIP3 H197529 7.061 3.615 8.632 -0.0151 -1.0562 1.3391 +14302TIP3 H297530 7.208 3.647 8.626 -0.2802 -0.0884 -0.8740 +14303TIP3 OH297531 3.703 3.068 10.272 0.5646 0.0576 0.1936 +14303TIP3 H197532 3.781 3.053 10.326 0.3582 -0.5753 0.3249 +14303TIP3 H297533 3.733 3.057 10.182 0.6969 0.1359 0.2282 +14304TIP3 OH297534 1.776 6.866 13.522 0.2067 0.3013 0.1301 +14304TIP3 H197535 1.822 6.799 13.472 0.0161 0.4919 -0.3123 +14304TIP3 H297536 1.842 6.903 13.581 0.2017 -0.5709 0.6901 +14305TIP3 OH297537 0.303 7.690 8.162 -0.2269 0.1589 -0.4447 +14305TIP3 H197538 0.332 7.715 8.249 0.5492 -0.1661 -0.6064 +14305TIP3 H297539 0.355 7.613 8.140 -0.2669 0.3610 -1.2825 +14306TIP3 OH297540 2.874 5.652 13.993 0.6818 -0.1203 0.0251 +14306TIP3 H197541 2.870 5.698 14.077 -0.0004 0.3925 -0.2792 +14306TIP3 H297542 2.881 5.560 14.017 -0.1044 -0.0293 0.6566 +14307TIP3 OH297543 10.646 2.019 12.716 1.1476 -0.2756 0.4632 +14307TIP3 H197544 10.581 1.981 12.775 -0.5015 1.0697 -0.4273 +14307TIP3 H297545 10.636 1.970 12.634 -1.0739 1.9513 -0.7330 +14308TIP3 OH297546 5.364 11.007 13.254 0.1986 -0.1568 -0.5768 +14308TIP3 H197547 5.444 10.955 13.246 1.0532 1.0943 -0.5091 +14308TIP3 H297548 5.364 11.037 13.345 -0.2862 -0.0476 -0.6112 +14309TIP3 OH297549 10.587 2.636 10.405 0.3857 0.3935 -0.2062 +14309TIP3 H197550 10.525 2.649 10.476 -0.2402 0.3061 -0.7220 +14309TIP3 H297551 10.667 2.679 10.434 -0.6978 2.8781 -0.6117 +14310TIP3 OH297552 4.193 7.687 10.372 -0.1068 0.4190 0.2872 +14310TIP3 H197553 4.260 7.638 10.420 -0.3670 0.6574 0.8989 +14310TIP3 H297554 4.233 7.772 10.355 0.0672 0.2607 -0.1288 +14311TIP3 OH297555 11.471 8.563 12.872 -0.1392 0.0981 -0.1842 +14311TIP3 H197556 11.415 8.624 12.824 -0.5651 1.5634 2.0100 +14311TIP3 H297557 11.541 8.618 12.907 1.5904 -1.3665 -1.1913 +14312TIP3 OH297558 8.631 7.901 8.973 0.0401 0.1972 -0.2527 +14312TIP3 H197559 8.538 7.917 8.987 0.1086 -0.4711 1.1597 +14312TIP3 H297560 8.659 7.852 9.051 1.4118 -0.2387 -0.9869 +14313TIP3 OH297561 0.704 10.088 13.276 -0.3885 -1.1983 -0.2653 +14313TIP3 H197562 0.798 10.103 13.286 -0.8404 2.2209 -0.2275 +14313TIP3 H297563 0.677 10.050 13.359 0.5183 0.5321 0.8695 +14314TIP3 OH297564 1.292 11.524 8.062 0.6950 -0.1646 -0.1536 +14314TIP3 H197565 1.312 11.533 8.155 0.9976 1.4683 -0.3474 +14314TIP3 H297566 1.369 11.481 8.025 0.6539 -0.6455 0.3163 +14315TIP3 OH297567 4.779 8.794 8.431 -0.3672 -0.2058 0.0237 +14315TIP3 H197568 4.834 8.839 8.495 -1.1712 0.3553 0.3269 +14315TIP3 H297569 4.775 8.855 8.357 -0.9308 -0.0508 0.1779 +14316TIP3 OH297570 0.314 5.243 8.714 0.5565 0.7298 0.0461 +14316TIP3 H197571 0.394 5.192 8.729 -1.2697 -2.0389 1.2526 +14316TIP3 H297572 0.273 5.250 8.800 -1.1499 0.8795 -0.7265 +14317TIP3 OH297573 9.050 5.980 10.401 -0.3360 0.8486 0.0728 +14317TIP3 H197574 9.008 6.030 10.471 1.5294 1.6872 0.6620 +14317TIP3 H297575 9.037 6.033 10.322 -0.2092 1.2207 0.2973 +14318TIP3 OH297576 7.732 1.806 11.860 0.2076 -0.1750 0.3316 +14318TIP3 H197577 7.668 1.781 11.927 -1.9290 1.5798 -0.9358 +14318TIP3 H297578 7.788 1.870 11.905 -1.3304 1.1465 0.4590 +14319TIP3 OH297579 5.673 10.865 11.424 -0.0783 -0.3372 -0.0897 +14319TIP3 H197580 5.634 10.833 11.506 -0.7498 -0.3968 -0.4267 +14319TIP3 H297581 5.709 10.951 11.447 2.2869 -1.4896 0.9895 +14320TIP3 OH297582 2.430 9.112 12.348 0.1792 -0.2350 0.1675 +14320TIP3 H197583 2.522 9.107 12.324 -0.0817 -2.8664 -0.5490 +14320TIP3 H297584 2.420 9.048 12.418 -0.8811 0.9783 1.1911 +14321TIP3 OH297585 11.145 1.851 13.507 0.1133 -0.4171 -0.1496 +14321TIP3 H197586 11.116 1.877 13.594 0.3116 0.0548 -0.2236 +14321TIP3 H297587 11.211 1.783 13.523 0.3619 -0.1227 0.0772 +14322TIP3 OH297588 5.249 0.838 8.995 0.9331 -0.3373 -0.4529 +14322TIP3 H197589 5.262 0.847 8.901 2.0784 -0.2739 -0.3036 +14322TIP3 H297590 5.207 0.919 9.022 -0.3147 -0.7574 -1.0469 +14323TIP3 OH297591 9.654 7.653 14.689 -0.1753 0.4053 -0.2108 +14323TIP3 H197592 9.636 7.679 14.779 -1.2876 1.3247 -0.6644 +14323TIP3 H297593 9.688 7.564 14.695 -3.1013 -0.7717 0.9471 +14324TIP3 OH297594 2.107 9.598 10.205 -0.0880 -0.3102 -0.6185 +14324TIP3 H197595 2.186 9.559 10.169 -0.9640 -1.5977 -1.2141 +14324TIP3 H297596 2.101 9.684 10.164 0.6698 -0.4470 -1.0220 +14325TIP3 OH297597 3.436 8.182 8.625 -0.3004 -0.4851 0.0497 +14325TIP3 H197598 3.443 8.188 8.529 -0.5640 0.2822 0.0738 +14325TIP3 H297599 3.349 8.217 8.645 0.7832 1.9686 0.7869 +14326TIP3 OH297600 0.380 6.159 12.575 -0.0844 0.4899 -0.0263 +14326TIP3 H197601 0.303 6.211 12.550 -0.0810 1.1524 1.2450 +14326TIP3 H297602 0.421 6.210 12.645 -0.5754 -1.6496 1.9297 +14327TIP3 OH297603 4.774 5.563 10.028 -0.8232 0.5102 0.2933 +14327TIP3 H197604 4.751 5.603 9.944 1.8726 0.6222 -0.5038 +14327TIP3 H297605 4.740 5.474 10.022 0.2939 0.1331 -1.4813 +14328TIP3 OH297606 7.399 8.388 11.090 0.1880 0.3024 0.2357 +14328TIP3 H197607 7.330 8.336 11.130 -1.5496 1.2710 -1.3405 +14328TIP3 H297608 7.446 8.427 11.164 -0.0378 -1.4834 1.3740 +14329TIP3 OH297609 8.136 7.755 8.174 0.0334 0.8711 -0.6766 +14329TIP3 H197610 8.197 7.681 8.171 0.4320 1.2401 -3.0866 +14329TIP3 H297611 8.187 7.827 8.211 0.4325 0.6473 -0.7950 +14330TIP3 OH297612 8.707 0.762 13.206 0.2424 0.0082 0.1300 +14330TIP3 H197613 8.699 0.719 13.121 1.6761 0.5061 -0.2811 +14330TIP3 H297614 8.672 0.850 13.192 -0.2644 -0.1615 0.2852 +14331TIP3 OH297615 7.412 2.664 9.785 0.1495 0.3666 -0.0091 +14331TIP3 H197616 7.386 2.615 9.707 -0.6397 0.4699 0.1779 +14331TIP3 H297617 7.483 2.721 9.756 -0.4025 0.6877 -0.7537 +14332TIP3 OH297618 11.302 10.734 12.236 -0.1302 -0.1893 -0.1541 +14332TIP3 H197619 11.317 10.649 12.278 -2.3782 -0.4888 0.1706 +14332TIP3 H297620 11.389 10.774 12.230 0.7518 -1.7919 1.2228 +14333TIP3 OH297621 4.976 2.510 13.115 -0.1383 -0.2816 0.4787 +14333TIP3 H197622 4.938 2.539 13.198 -0.3136 -0.3311 0.4148 +14333TIP3 H297623 4.919 2.547 13.048 -1.3518 -2.1409 0.4272 +14334TIP3 OH297624 5.293 0.861 14.190 -0.3990 -0.1316 0.3387 +14334TIP3 H197625 5.377 0.878 14.145 -1.0709 -0.4334 -1.0888 +14334TIP3 H297626 5.314 0.796 14.257 0.3751 -0.8479 -0.5630 +14335TIP3 OH297627 11.222 10.877 8.828 0.0202 -0.0849 0.1296 +14335TIP3 H197628 11.289 10.937 8.794 0.1578 0.2492 0.9623 +14335TIP3 H297629 11.140 10.909 8.790 0.0687 0.7627 0.7203 +14336TIP3 OH297630 3.146 0.202 13.010 0.4942 0.1506 -0.2862 +14336TIP3 H197631 3.164 0.110 13.029 2.3229 0.6651 0.6746 +14336TIP3 H297632 3.212 0.227 12.945 1.4592 1.3319 1.0968 +14337TIP3 OH297633 11.060 9.145 13.217 0.4440 0.3567 0.3498 +14337TIP3 H197634 11.099 9.087 13.283 -2.5062 -0.7904 1.2605 +14337TIP3 H297635 11.114 9.132 13.140 1.0137 -2.2671 1.0651 +14338TIP3 OH297636 4.185 8.637 11.845 -0.2561 0.1851 -0.1617 +14338TIP3 H197637 4.192 8.542 11.834 0.4049 0.3100 -0.8948 +14338TIP3 H297638 4.259 8.672 11.798 -0.5976 1.0888 -0.0442 +14339TIP3 OH297639 4.287 6.895 11.427 0.0781 0.8615 -0.4111 +14339TIP3 H197640 4.276 6.869 11.518 -1.2614 0.1836 -0.7284 +14339TIP3 H297641 4.365 6.849 11.397 0.4578 0.9985 0.3538 +14340TIP3 OH297642 6.080 6.173 12.313 0.4100 -0.3399 -0.2586 +14340TIP3 H197643 6.123 6.094 12.346 -1.4292 -1.2659 0.0491 +14340TIP3 H297644 5.987 6.151 12.310 -0.2184 1.9312 0.1465 +14341TIP3 OH297645 3.050 11.302 9.431 -0.0097 -0.1091 0.2671 +14341TIP3 H197646 3.112 11.288 9.359 -0.4071 0.6632 -0.2440 +14341TIP3 H297647 3.094 11.366 9.488 -0.0980 0.0217 0.1904 +14342TIP3 OH297648 2.682 7.851 12.570 -0.2750 -0.1713 0.3478 +14342TIP3 H197649 2.655 7.763 12.597 1.0061 -0.5042 0.5778 +14342TIP3 H297650 2.729 7.886 12.645 -0.3973 0.5535 0.0947 +14343TIP3 OH297651 0.403 5.668 9.835 -0.4202 -0.5138 0.1125 +14343TIP3 H197652 0.463 5.597 9.854 -0.2209 -0.2068 0.6768 +14343TIP3 H297653 0.418 5.732 9.905 -1.3220 -0.3800 0.2089 +14344TIP3 OH297654 6.653 9.200 10.379 -0.1690 -0.2267 -0.4692 +14344TIP3 H197655 6.708 9.125 10.401 0.6246 0.1617 -1.0825 +14344TIP3 H297656 6.646 9.250 10.460 -0.8618 -1.0456 -0.0078 +14345TIP3 OH297657 6.844 7.644 11.402 -0.2089 -0.2800 0.0719 +14345TIP3 H197658 6.858 7.602 11.317 1.4559 0.0663 0.1391 +14345TIP3 H297659 6.917 7.613 11.456 -1.1828 -0.4005 1.3408 +14346TIP3 OH297660 4.568 3.536 13.796 -0.7557 -0.3267 -0.2266 +14346TIP3 H197661 4.658 3.503 13.805 -0.5853 0.7079 4.2468 +14346TIP3 H297662 4.513 3.458 13.809 -0.4332 -0.4429 0.5106 +14347TIP3 OH297663 2.767 4.913 8.497 0.3143 0.2570 0.5918 +14347TIP3 H197664 2.806 5.000 8.498 1.6423 -0.3039 1.3799 +14347TIP3 H297665 2.780 4.880 8.587 -1.4227 -0.2203 0.6974 +14348TIP3 OH297666 10.642 9.987 10.908 -0.0755 0.0982 0.0421 +14348TIP3 H197667 10.716 10.046 10.926 0.0025 0.0498 -0.1185 +14348TIP3 H297668 10.649 9.918 10.974 0.3878 -0.2453 -0.3683 +14349TIP3 OH297669 1.597 1.796 15.379 -0.1704 0.0283 -0.1425 +14349TIP3 H197670 1.534 1.799 15.452 0.2457 -3.4493 0.5418 +14349TIP3 H297671 1.544 1.771 15.303 0.2198 -2.9348 0.4412 +14350TIP3 OH297672 9.996 5.646 8.592 -0.3399 0.1398 -0.2103 +14350TIP3 H197673 9.903 5.665 8.596 -0.2747 0.4794 -0.3024 +14350TIP3 H297674 10.029 5.667 8.679 -0.3886 -0.2040 -0.1056 +14351TIP3 OH297675 1.419 4.253 9.693 0.3966 -0.1004 0.5002 +14351TIP3 H197676 1.397 4.326 9.634 0.3689 -0.7575 -0.3247 +14351TIP3 H297677 1.414 4.291 9.781 0.1116 0.8218 0.1016 +14352TIP3 OH297678 11.117 5.420 14.412 -0.0692 -0.0247 0.1767 +14352TIP3 H197679 11.063 5.492 14.379 2.5008 2.1592 0.4134 +14352TIP3 H297680 11.154 5.380 14.333 0.6281 0.7033 0.1261 +14353TIP3 OH297681 9.666 10.096 14.521 0.1273 0.5683 0.2493 +14353TIP3 H197682 9.718 10.175 14.526 -1.3134 1.6268 -0.7167 +14353TIP3 H297683 9.599 10.107 14.588 1.0443 -0.7566 1.4527 +14354TIP3 OH297684 4.328 3.693 8.514 -0.1806 0.0133 0.5491 +14354TIP3 H197685 4.391 3.759 8.545 0.2848 -0.1162 -0.1073 +14354TIP3 H297686 4.291 3.731 8.435 1.8281 -1.4760 -1.2187 +14355TIP3 OH297687 4.757 6.693 9.647 0.0885 0.2456 -0.0610 +14355TIP3 H197688 4.823 6.759 9.623 -1.0548 1.4977 0.1525 +14355TIP3 H297689 4.799 6.609 9.626 1.1983 1.0697 -1.2955 +14356TIP3 OH297690 8.357 0.473 11.666 -0.0551 -0.0754 0.3055 +14356TIP3 H197691 8.352 0.378 11.667 0.1294 -0.1035 -0.9255 +14356TIP3 H297692 8.391 0.496 11.753 2.0890 -1.2843 -0.1470 +14357TIP3 OH297693 2.637 4.841 7.909 -0.5375 0.6067 0.4510 +14357TIP3 H197694 2.665 4.916 7.857 1.9882 0.3421 1.2971 +14357TIP3 H297695 2.597 4.781 7.846 0.5158 1.1952 -0.8218 +14358TIP3 OH297696 3.443 4.938 11.752 -0.4661 -0.0727 -0.1492 +14358TIP3 H197697 3.365 4.935 11.697 -0.5310 -0.4393 -0.0345 +14358TIP3 H297698 3.420 4.998 11.823 -0.1258 1.0007 -0.9147 +14359TIP3 OH297699 9.756 9.603 11.962 0.4240 -0.1814 0.4272 +14359TIP3 H197700 9.667 9.630 11.987 -0.6416 -0.2439 -2.8649 +14359TIP3 H297701 9.751 9.508 11.954 0.5249 -0.1139 -0.5602 +14360TIP3 OH297702 8.899 0.527 14.325 -0.6291 -0.6089 -0.7034 +14360TIP3 H197703 8.933 0.509 14.237 -0.8751 -1.4019 -0.6465 +14360TIP3 H297704 8.864 0.616 14.320 -0.5651 -0.6154 -1.3851 +14361TIP3 OH297705 2.722 2.835 13.265 -0.3280 -0.0089 0.6977 +14361TIP3 H197706 2.646 2.878 13.305 0.7997 1.2831 1.5785 +14361TIP3 H297707 2.724 2.869 13.175 -1.3497 -0.8398 0.3475 +14362TIP3 OH297708 5.381 9.957 13.050 -0.3379 0.0367 -0.0398 +14362TIP3 H197709 5.380 9.898 12.975 0.1008 0.0074 -0.0276 +14362TIP3 H297710 5.294 9.949 13.089 -0.4382 -0.2372 -0.3174 +14363TIP3 OH297711 1.472 11.203 12.971 -0.3261 -0.2674 0.0367 +14363TIP3 H197712 1.511 11.126 12.929 -0.3371 0.1543 -0.7591 +14363TIP3 H297713 1.378 11.183 12.976 -0.4609 0.0766 -1.0134 +14364TIP3 OH297714 2.553 11.210 9.347 -0.8194 -0.1541 0.4748 +14364TIP3 H197715 2.465 11.227 9.380 -1.2079 1.7447 -1.3813 +14364TIP3 H297716 2.554 11.248 9.259 1.0943 -2.3080 -0.5412 +14365TIP3 OH297717 4.608 2.954 10.741 0.3228 0.2565 -0.1890 +14365TIP3 H197718 4.690 2.907 10.756 0.7488 1.4679 1.6156 +14365TIP3 H297719 4.599 3.012 10.817 -1.8618 0.6627 -0.6863 +14366TIP3 OH297720 4.690 0.980 12.200 0.2296 0.6303 0.5268 +14366TIP3 H197721 4.683 1.015 12.289 -2.5156 2.1105 -0.1558 +14366TIP3 H297722 4.666 1.053 12.143 -2.6610 -1.4121 -1.1402 +14367TIP3 OH297723 3.809 7.031 11.169 -0.5384 -0.2326 0.1415 +14367TIP3 H197724 3.837 6.940 11.180 -0.8367 -0.3631 -0.1787 +14367TIP3 H297725 3.729 7.026 11.116 0.9872 0.3571 -2.4367 +14368TIP3 OH297726 3.106 8.788 12.612 0.1501 -0.0912 0.0019 +14368TIP3 H197727 3.015 8.779 12.639 0.1218 0.4822 0.1058 +14368TIP3 H297728 3.105 8.856 12.545 0.9984 2.9232 2.7985 +14369TIP3 OH297729 0.590 6.231 8.345 0.0813 -0.1007 -0.1365 +14369TIP3 H197730 0.662 6.194 8.396 -0.4518 0.2275 0.8905 +14369TIP3 H297731 0.581 6.173 8.270 -0.2241 -1.6098 1.0201 +14370TIP3 OH297732 1.661 3.279 12.320 0.2134 -0.4100 -0.0681 +14370TIP3 H197733 1.596 3.336 12.278 0.1347 0.0144 0.5994 +14370TIP3 H297734 1.731 3.270 12.256 0.5085 0.9401 0.0368 +14371TIP3 OH297735 3.170 6.225 14.295 -0.2290 -0.5838 -0.6301 +14371TIP3 H197736 3.078 6.228 14.324 -0.7991 0.0748 -2.3662 +14371TIP3 H297737 3.188 6.314 14.266 1.4144 -0.3755 0.8481 +14372TIP3 OH297738 3.899 0.842 10.521 0.8639 -0.9318 -0.2792 +14372TIP3 H197739 3.812 0.805 10.535 -0.3143 1.3461 -1.1144 +14372TIP3 H297740 3.918 0.826 10.428 0.7514 -0.3136 -0.4159 +14373TIP3 OH297741 7.854 6.420 14.376 0.4650 0.2067 -0.1904 +14373TIP3 H197742 7.779 6.409 14.318 1.4584 0.6490 -1.5912 +14373TIP3 H297743 7.889 6.332 14.387 -1.0080 -0.2447 1.6083 +14374TIP3 OH297744 6.215 3.725 11.173 0.4607 -0.1247 -0.1415 +14374TIP3 H197745 6.276 3.799 11.176 -0.2941 0.5672 -1.1377 +14374TIP3 H297746 6.241 3.676 11.095 -0.1108 0.0514 -0.4466 +14375TIP3 OH297747 3.382 10.192 12.980 -0.0171 0.4960 -0.7234 +14375TIP3 H197748 3.314 10.256 12.959 -0.3619 -0.0118 -1.1791 +14375TIP3 H297749 3.462 10.244 12.988 -0.5883 1.2204 0.6628 +14376TIP3 OH297750 6.008 3.577 12.521 -0.2457 0.0197 -0.0232 +14376TIP3 H197751 6.011 3.536 12.435 0.8720 1.0180 -0.4845 +14376TIP3 H297752 5.927 3.628 12.521 -0.5538 -0.4671 -0.2441 +14377TIP3 OH297753 1.876 4.672 13.491 0.5227 0.0901 0.5217 +14377TIP3 H197754 1.814 4.713 13.431 0.0704 -0.2946 0.7186 +14377TIP3 H297755 1.941 4.631 13.434 1.5765 1.9536 0.3271 +14378TIP3 OH297756 1.587 7.517 11.754 0.4265 -0.3870 -0.3594 +14378TIP3 H197757 1.662 7.461 11.774 -0.1594 -1.4175 -0.9364 +14378TIP3 H297758 1.524 7.458 11.713 -1.1809 0.2068 1.1393 +14379TIP3 OH297759 8.613 10.859 9.903 0.2559 -0.3690 -0.0512 +14379TIP3 H197760 8.569 10.918 9.842 1.5559 0.3677 -0.3066 +14379TIP3 H297761 8.552 10.850 9.976 0.3784 1.9866 0.3921 +14380TIP3 OH297762 5.118 11.530 14.604 0.8715 0.1017 -0.5771 +14380TIP3 H197763 5.082 11.515 14.517 -0.2202 -2.1323 0.1876 +14380TIP3 H297764 5.048 11.504 14.664 1.5439 1.7278 0.9898 +14381TIP3 OH297765 4.388 7.319 12.836 -0.5583 -0.3654 0.2704 +14381TIP3 H197766 4.439 7.255 12.885 -1.2951 -0.8093 0.4768 +14381TIP3 H297767 4.451 7.358 12.775 0.0853 -0.6978 0.7058 +14382TIP3 OH297768 7.091 4.044 9.207 0.2695 -0.0505 -0.5424 +14382TIP3 H197769 7.141 3.967 9.235 0.0264 -1.2135 -3.0488 +14382TIP3 H297770 7.020 4.052 9.270 -0.5329 -2.7894 -0.9926 +14383TIP3 OH297771 7.434 5.250 10.241 0.2632 0.4347 0.0269 +14383TIP3 H197772 7.374 5.316 10.207 -1.9889 -0.6669 1.6311 +14383TIP3 H297773 7.413 5.171 10.192 1.1664 0.2644 -0.1050 +14384TIP3 OH297774 2.334 10.234 13.517 0.2057 -0.0135 -0.3373 +14384TIP3 H197775 2.417 10.213 13.560 0.7035 -1.6407 -1.9607 +14384TIP3 H297776 2.298 10.148 13.493 -2.3733 0.5895 1.0018 +14385TIP3 OH297777 8.716 6.954 9.209 0.6771 -0.2685 0.2895 +14385TIP3 H197778 8.676 6.967 9.123 0.1677 -0.6245 0.4663 +14385TIP3 H297779 8.774 6.879 9.197 0.1052 -0.7415 0.4112 +14386TIP3 OH297780 10.181 7.188 8.494 0.1464 1.0571 0.2842 +14386TIP3 H197781 10.099 7.214 8.453 0.7851 0.0816 -1.7605 +14386TIP3 H297782 10.161 7.105 8.537 -0.5280 2.0851 2.0425 +14387TIP3 OH297783 0.614 11.200 9.537 -0.1926 -0.2356 0.5020 +14387TIP3 H197784 0.697 11.186 9.583 1.1264 1.7654 -1.0980 +14387TIP3 H297785 0.554 11.231 9.605 0.9921 0.2928 1.3470 +14388TIP3 OH297786 5.082 2.219 9.885 0.0766 0.6217 -0.1990 +14388TIP3 H197787 5.132 2.244 9.807 -2.3620 1.0848 -1.7244 +14388TIP3 H297788 5.035 2.299 9.910 1.2930 0.6835 2.2522 +14389TIP3 OH297789 7.600 6.003 9.639 0.1034 -0.1790 0.2400 +14389TIP3 H197790 7.597 6.067 9.569 0.1535 0.8251 1.1328 +14389TIP3 H297791 7.685 5.960 9.629 1.1754 1.6381 1.1175 +14390TIP3 OH297792 0.469 6.518 12.094 -0.2128 0.6221 0.3659 +14390TIP3 H197793 0.468 6.423 12.082 2.8923 0.6363 -0.8601 +14390TIP3 H297794 0.451 6.531 12.187 -0.1402 -1.1789 0.6659 +14391TIP3 OH297795 10.129 3.164 13.092 0.5296 -0.0136 0.4095 +14391TIP3 H197796 10.175 3.105 13.032 0.3928 -0.8518 1.1051 +14391TIP3 H297797 10.040 3.167 13.057 1.3223 2.7003 -1.7489 +14392TIP3 OH297798 9.358 10.087 12.585 0.6199 0.1330 -0.0720 +14392TIP3 H197799 9.292 10.034 12.540 0.0786 -1.4382 2.3616 +14392TIP3 H297800 9.391 10.146 12.518 -0.5285 -1.6197 -2.3356 +14393TIP3 OH297801 8.655 10.495 8.000 0.0584 -0.0034 -0.3816 +14393TIP3 H197802 8.679 10.575 7.954 -0.0299 1.2594 1.6571 +14393TIP3 H297803 8.723 10.432 7.975 1.3234 1.3291 -0.4157 +14394TIP3 OH297804 10.952 3.354 14.876 0.1316 0.0369 0.1099 +14394TIP3 H197805 10.981 3.268 14.906 1.4151 0.7748 1.1390 +14394TIP3 H297806 10.876 3.337 14.822 -0.3452 -1.6536 1.2454 +14395TIP3 OH297807 4.648 5.036 11.600 -0.0824 0.0651 0.0756 +14395TIP3 H197808 4.721 4.991 11.557 0.1419 0.2101 0.3042 +14395TIP3 H297809 4.589 5.059 11.528 -0.3416 -0.8535 -0.0047 +14396TIP3 OH297810 2.638 0.898 9.286 -0.8915 -0.2275 -0.0997 +14396TIP3 H197811 2.638 0.802 9.295 -2.5638 -0.2570 -0.1414 +14396TIP3 H297812 2.730 0.923 9.297 0.0438 -2.0658 -2.7665 +14397TIP3 OH297813 2.736 11.284 13.888 0.3578 0.7809 0.2682 +14397TIP3 H197814 2.683 11.295 13.967 -0.2881 0.9889 -0.1885 +14397TIP3 H297815 2.691 11.336 13.821 0.9617 0.7007 -0.2107 +14398TIP3 OH297816 10.248 4.579 13.407 -0.3820 -0.4293 0.5475 +14398TIP3 H197817 10.171 4.635 13.402 -0.3989 -0.5475 -0.9800 +14398TIP3 H297818 10.244 4.540 13.494 -1.7805 -0.0611 0.6693 +14399TIP3 OH297819 5.152 3.512 10.580 0.2175 0.3106 0.6639 +14399TIP3 H197820 5.225 3.572 10.597 0.0875 0.8038 -0.3848 +14399TIP3 H297821 5.169 3.479 10.491 0.3797 -1.3604 1.2793 +14400TIP3 OH297822 8.041 0.215 13.694 -0.5301 0.4392 0.1871 +14400TIP3 H197823 8.123 0.231 13.741 -0.5238 4.2862 -0.7763 +14400TIP3 H297824 8.069 0.180 13.609 -0.1592 -1.0485 0.8881 +14401TIP3 OH297825 7.836 10.636 10.802 0.2323 -0.1762 -0.5730 +14401TIP3 H197826 7.886 10.706 10.843 -0.4535 0.5054 -0.8773 +14401TIP3 H297827 7.755 10.678 10.773 0.1682 -0.9077 -1.5145 +14402TIP3 OH297828 1.147 0.670 11.774 0.6325 0.3814 -0.1911 +14402TIP3 H197829 1.152 0.765 11.771 -1.0524 0.4887 -0.6427 +14402TIP3 H297830 1.056 0.651 11.796 0.1007 -1.1161 -3.1085 +14403TIP3 OH297831 7.083 1.959 12.501 0.2360 0.2673 0.1441 +14403TIP3 H197832 7.007 2.017 12.511 -0.4316 -0.2407 -1.5867 +14403TIP3 H297833 7.074 1.895 12.572 -1.5921 -0.4203 -0.6477 +14404TIP3 OH297834 5.513 2.261 9.189 0.2600 -0.3959 0.6898 +14404TIP3 H197835 5.543 2.340 9.142 0.4116 -0.4533 0.6883 +14404TIP3 H297836 5.564 2.261 9.270 0.7872 -0.8786 0.3678 +14405TIP3 OH297837 0.346 5.847 12.563 -0.0712 0.1530 -0.1720 +14405TIP3 H197838 0.289 5.859 12.486 -0.4972 3.1102 0.5061 +14405TIP3 H297839 0.290 5.867 12.638 0.3318 -2.6962 1.0444 +14406TIP3 OH297840 5.564 5.641 9.045 -0.0621 -0.4665 0.7717 +14406TIP3 H197841 5.498 5.596 9.098 -0.2000 -0.6417 0.4594 +14406TIP3 H297842 5.514 5.710 9.000 -0.2667 -1.2797 -0.3028 +14407TIP3 OH297843 10.141 7.177 11.687 0.0260 -0.2171 0.0157 +14407TIP3 H197844 10.198 7.227 11.628 0.1272 -0.8978 -0.4835 +14407TIP3 H297845 10.201 7.120 11.735 -0.1964 -0.7285 -0.3019 +14408TIP3 OH297846 8.869 10.891 11.487 -0.2526 -0.0034 0.6673 +14408TIP3 H197847 8.847 10.861 11.575 -0.4564 0.0903 0.6492 +14408TIP3 H297848 8.786 10.920 11.450 -0.3886 -1.1686 0.0003 +14409TIP3 OH297849 4.564 2.683 11.326 0.1492 0.4946 0.1844 +14409TIP3 H197850 4.608 2.666 11.242 -0.6258 0.9154 -0.3215 +14409TIP3 H297851 4.532 2.597 11.354 -2.2147 0.7267 -1.4836 +14410TIP3 OH297852 10.587 10.103 7.598 -0.3134 0.6458 0.7825 +14410TIP3 H197853 10.609 10.028 7.653 -0.2847 -0.5260 -0.7240 +14410TIP3 H297854 10.497 10.124 7.621 -0.6997 -0.5858 0.4796 +14411TIP3 OH297855 8.394 7.089 9.127 -0.1339 -0.5190 0.4860 +14411TIP3 H197856 8.478 7.056 9.095 0.0495 0.3017 0.1013 +14411TIP3 H297857 8.415 7.171 9.172 -0.5298 -1.0962 1.8008 +14412TIP3 OH297858 9.664 9.870 15.097 0.6629 -0.0360 0.1802 +14412TIP3 H197859 9.754 9.863 15.129 1.3187 0.2805 -1.5141 +14412TIP3 H297860 9.623 9.788 15.125 2.2868 -1.4763 -1.4094 +14413TIP3 OH297861 9.936 6.234 13.634 0.3781 -0.5398 0.4227 +14413TIP3 H197862 10.002 6.241 13.565 -0.1063 0.6169 0.0639 +14413TIP3 H297863 9.853 6.229 13.588 0.1021 -0.5585 0.9120 +14414TIP3 OH297864 7.151 4.595 12.676 0.0257 -0.3726 0.0652 +14414TIP3 H197865 7.217 4.538 12.636 -0.1343 0.2587 -1.1384 +14414TIP3 H297866 7.077 4.538 12.694 0.3850 -0.8122 0.1769 +14415TIP3 OH297867 6.961 5.223 9.439 0.4122 0.1583 0.3259 +14415TIP3 H197868 6.877 5.233 9.482 -1.6598 -2.5726 -2.6143 +14415TIP3 H297869 7.014 5.172 9.502 -1.7855 -2.0096 0.5645 +14416TIP3 OH297870 5.912 7.939 13.626 0.1894 -0.5781 -0.3260 +14416TIP3 H197871 5.954 7.879 13.688 1.6411 2.3264 1.7073 +14416TIP3 H297872 5.818 7.930 13.645 0.5398 -0.5268 1.6534 +14417TIP3 OH297873 1.745 3.532 7.385 0.8161 0.0392 -0.3690 +14417TIP3 H197874 1.667 3.524 7.440 0.7807 0.1443 -0.4035 +14417TIP3 H297875 1.729 3.473 7.312 0.6059 0.3388 -0.5643 +14418TIP3 OH297876 9.716 9.592 12.364 0.0156 -0.6248 -0.0175 +14418TIP3 H197877 9.654 9.520 12.360 2.0985 -2.5029 -0.1540 +14418TIP3 H297878 9.755 9.596 12.277 -0.2233 0.8891 -0.0950 +14419TIP3 OH297879 1.277 2.273 13.065 0.3184 -0.5178 0.5994 +14419TIP3 H197880 1.349 2.234 13.114 0.8290 0.2932 0.5050 +14419TIP3 H297881 1.242 2.201 13.012 -0.0023 -1.3189 1.8467 +14420TIP3 OH297882 10.158 7.582 12.166 -0.5504 -0.3609 0.2074 +14420TIP3 H197883 10.227 7.599 12.102 -0.6502 1.0462 0.4612 +14420TIP3 H297884 10.097 7.524 12.120 -1.5978 2.0853 -1.6629 +14421TIP3 OH297885 8.738 7.986 2.903 -0.2441 0.3431 -0.6034 +14421TIP3 H197886 8.646 7.976 2.929 0.0570 1.3573 0.9536 +14421TIP3 H297887 8.768 8.063 2.951 1.9756 -1.1029 0.4808 +14422TIP3 OH297888 7.167 6.744 12.870 -0.0299 0.1472 0.0485 +14422TIP3 H197889 7.111 6.713 12.799 -1.9103 0.1903 1.4389 +14422TIP3 H297890 7.190 6.833 12.844 -0.3849 0.0359 -0.6871 +14423TIP3 OH297891 1.552 10.667 11.735 -0.1585 -0.3323 0.0849 +14423TIP3 H197892 1.591 10.753 11.750 0.7664 -0.5728 -0.8221 +14423TIP3 H297893 1.627 10.610 11.714 -1.0569 -0.3550 -3.9215 +14424TIP3 OH297894 8.567 7.591 9.042 0.0561 0.3735 0.0194 +14424TIP3 H197895 8.488 7.645 9.048 -0.8599 -0.8187 -0.8929 +14424TIP3 H297896 8.612 7.606 9.125 -1.8943 -0.0617 1.2304 +14425TIP3 OH297897 3.161 1.811 13.626 0.0438 0.0533 0.3427 +14425TIP3 H197898 3.205 1.854 13.700 1.5313 -0.2485 -0.3456 +14425TIP3 H297899 3.232 1.785 13.567 -1.1154 0.4299 -1.2823 +14426TIP3 OH297900 8.531 9.680 12.444 -0.5436 0.2796 0.1076 +14426TIP3 H197901 8.601 9.724 12.492 -0.4574 -0.6375 0.8464 +14426TIP3 H297902 8.555 9.692 12.352 -0.4753 1.6663 0.2844 +14427TIP3 OH297903 0.592 8.117 0.084 0.0147 -0.3308 0.2802 +14427TIP3 H197904 0.615 8.026 0.061 -0.8563 -0.5786 0.3681 +14427TIP3 H297905 0.525 8.108 0.152 -0.8555 0.3738 -0.4783 +14428TIP3 OH297906 2.889 7.899 10.974 -0.4271 0.1042 0.2498 +14428TIP3 H197907 2.897 7.806 10.953 1.8392 0.4985 -0.9699 +14428TIP3 H297908 2.881 7.901 11.070 2.3982 -1.2988 0.6357 +14429TIP3 OH297909 6.419 1.586 8.373 -0.2991 0.0427 0.0706 +14429TIP3 H197910 6.398 1.535 8.451 1.7364 -0.6087 0.2466 +14429TIP3 H297911 6.377 1.671 8.387 -1.6932 -0.7602 0.8934 +14430TIP3 OH297912 6.701 8.441 13.168 -0.3990 -0.0280 -0.0249 +14430TIP3 H197913 6.659 8.355 13.163 1.9273 -1.2016 -0.9375 +14430TIP3 H297914 6.631 8.503 13.147 -2.2935 -1.6071 1.2283 +14431TIP3 OH297915 10.289 2.120 14.670 0.4558 -0.2678 -0.4673 +14431TIP3 H197916 10.349 2.174 14.617 3.4701 -0.1878 2.6736 +14431TIP3 H297917 10.267 2.175 14.745 -2.7951 -0.7628 -0.9139 +14432TIP3 OH297918 5.976 9.138 10.614 0.5306 0.1821 0.0320 +14432TIP3 H197919 6.002 9.051 10.647 -0.9793 -0.5863 -0.7005 +14432TIP3 H297920 5.885 9.127 10.586 -0.9053 2.8682 3.0333 +14433TIP3 OH297921 7.056 8.292 14.856 0.1450 0.2382 -0.0165 +14433TIP3 H197922 7.001 8.254 14.788 -0.2735 -0.7944 0.8711 +14433TIP3 H297923 7.143 8.257 14.840 0.1028 0.2082 -0.1755 +14434TIP3 OH297924 3.754 10.034 13.964 -0.1043 -0.3484 -0.2644 +14434TIP3 H197925 3.829 10.060 14.018 -1.4917 0.2003 1.5155 +14434TIP3 H297926 3.744 10.106 13.902 0.7949 -0.4090 -0.4988 +14435TIP3 OH297927 5.773 11.235 15.463 -0.7334 -0.1943 0.4188 +14435TIP3 H197928 5.735 11.321 15.483 0.8672 0.5358 0.4598 +14435TIP3 H297929 5.718 11.173 15.510 -1.2204 0.9053 1.3480 +14436TIP3 OH297930 8.649 3.377 13.604 0.2753 -0.1810 -0.1636 +14436TIP3 H197931 8.621 3.377 13.513 0.0382 1.8487 -0.1176 +14436TIP3 H297932 8.707 3.300 13.611 1.3614 0.3653 -2.3319 +14437TIP3 OH297933 5.344 1.409 3.388 0.9741 -0.3488 -0.1151 +14437TIP3 H197934 5.308 1.345 3.449 -0.7273 -1.2616 -1.9859 +14437TIP3 H297935 5.307 1.493 3.417 -2.4500 -1.1704 -1.6288 +14438TIP3 OH297936 6.253 9.258 9.864 -0.5294 -0.3723 0.3488 +14438TIP3 H197937 6.220 9.348 9.861 1.0766 0.2331 -2.3079 +14438TIP3 H297938 6.175 9.204 9.871 -1.6000 1.1696 0.8985 +14439TIP3 OH297939 5.056 7.655 12.889 0.2547 0.6964 0.3991 +14439TIP3 H197940 5.052 7.645 12.794 0.3124 2.5755 0.1756 +14439TIP3 H297941 5.076 7.567 12.921 3.9921 0.6354 -1.5302 +14440TIP3 OH297942 0.299 10.928 13.291 -0.5607 0.6496 -0.6373 +14440TIP3 H197943 0.289 10.971 13.206 1.6442 0.5758 -1.0095 +14440TIP3 H297944 0.276 10.837 13.275 -3.7354 1.2676 -0.2158 +14441TIP3 OH297945 7.842 8.606 13.391 -0.2114 0.1988 0.2723 +14441TIP3 H197946 7.896 8.677 13.355 0.3540 0.1025 0.9237 +14441TIP3 H297947 7.905 8.540 13.420 -0.7138 -1.9358 -2.8980 +14442TIP3 OH297948 5.059 9.790 8.717 0.4172 -0.5464 -0.1295 +14442TIP3 H197949 5.117 9.723 8.753 -0.9254 -0.8312 1.6644 +14442TIP3 H297950 5.118 9.861 8.689 1.6320 -0.1048 3.0972 +14443TIP3 OH297951 1.081 5.119 10.135 0.1742 0.4534 0.3760 +14443TIP3 H197952 1.004 5.160 10.095 1.3429 2.1613 -0.2376 +14443TIP3 H297953 1.113 5.183 10.197 0.2520 -0.8853 1.7723 +14444TIP3 OH297954 1.680 5.794 10.878 0.2293 0.3012 -0.5629 +14444TIP3 H197955 1.719 5.811 10.963 0.8412 0.9238 -0.9523 +14444TIP3 H297956 1.673 5.881 10.837 -2.2083 0.3140 -0.2460 +14445TIP3 OH297957 5.122 9.500 9.688 0.5117 0.6059 0.1148 +14445TIP3 H197958 5.200 9.549 9.714 0.8598 -0.1645 0.5454 +14445TIP3 H297959 5.066 9.566 9.647 0.5982 1.5466 1.4318 +14446TIP3 OH297960 4.452 9.550 14.062 -0.2713 -0.3815 -0.5250 +14446TIP3 H197961 4.453 9.549 13.966 -1.1595 -1.3187 -0.5455 +14446TIP3 H297962 4.455 9.458 14.087 0.1406 -0.1389 0.3622 +14447TIP3 OH297963 4.937 6.235 9.337 -1.0251 0.4056 -0.6785 +14447TIP3 H197964 4.875 6.190 9.280 -0.4474 0.2313 -1.1710 +14447TIP3 H297965 5.023 6.205 9.308 -0.6990 0.7593 -0.0955 +14448TIP3 OH297966 2.348 0.961 8.862 -0.2775 0.2192 0.0794 +14448TIP3 H197967 2.428 0.990 8.819 0.3420 -0.3805 0.8074 +14448TIP3 H297968 2.373 0.947 8.953 -0.5762 -2.4671 -0.1951 +14449TIP3 OH297969 0.854 3.395 14.637 -0.3807 0.0214 0.7199 +14449TIP3 H197970 0.853 3.490 14.638 0.8762 0.0525 1.1206 +14449TIP3 H297971 0.871 3.370 14.728 -2.0556 -0.6491 0.8958 +14450TIP3 OH297972 11.530 3.632 8.102 0.2850 -0.0354 -0.1533 +14450TIP3 H197973 11.622 3.621 8.127 -0.0580 0.5860 1.5718 +14450TIP3 H297974 11.519 3.578 8.024 1.8581 -0.9514 0.2154 +14451TIP3 OH297975 3.881 5.991 11.568 -0.0111 0.1642 -0.0335 +14451TIP3 H197976 3.868 6.030 11.481 -0.3996 -0.3142 -0.1925 +14451TIP3 H297977 3.795 5.994 11.609 -0.6178 -2.5857 -0.9098 +14452TIP3 OH297978 5.417 1.855 11.472 0.1139 0.1933 0.1596 +14452TIP3 H197979 5.396 1.769 11.507 -0.6139 0.3680 0.1687 +14452TIP3 H297980 5.511 1.865 11.488 0.6159 -1.3538 -1.5255 +14453TIP3 OH297981 11.024 8.307 8.564 0.3803 -0.1424 0.3485 +14453TIP3 H197982 10.963 8.359 8.512 0.4675 0.6827 1.0452 +14453TIP3 H297983 11.101 8.362 8.575 1.5127 -1.3727 -0.9650 +14454TIP3 OH297984 10.530 3.503 9.439 -0.4699 -0.3417 0.5239 +14454TIP3 H197985 10.456 3.442 9.437 -0.8083 -0.0458 2.3999 +14454TIP3 H297986 10.573 3.487 9.523 -0.2638 1.6250 0.8541 +14455TIP3 OH297987 8.767 8.386 13.240 -0.1676 -0.3641 0.5265 +14455TIP3 H197988 8.724 8.374 13.155 -1.6933 -1.5055 1.4194 +14455TIP3 H297989 8.823 8.463 13.227 -1.5162 0.4263 -1.0785 +14456TIP3 OH297990 4.929 8.905 11.833 -0.0466 0.2832 0.0496 +14456TIP3 H197991 4.939 8.819 11.792 2.4184 0.0922 0.8902 +14456TIP3 H297992 4.835 8.924 11.827 -0.4593 -1.8706 -1.2927 +14457TIP3 OH297993 3.641 7.803 10.736 -0.3435 -0.2318 -0.1847 +14457TIP3 H197994 3.700 7.842 10.672 -0.6572 0.2467 -0.1844 +14457TIP3 H297995 3.632 7.870 10.804 -0.2151 -0.6356 0.2387 +14458TIP3 OH297996 3.372 2.801 8.520 -0.0982 0.3544 0.0441 +14458TIP3 H197997 3.422 2.763 8.449 0.9047 1.4073 0.1468 +14458TIP3 H297998 3.414 2.886 8.536 0.3776 -0.2594 2.5521 +14459TIP3 OH297999 4.527 9.317 8.243 0.3104 -0.3967 -0.3473 +14459TIP3 H198000 4.555 9.228 8.221 -0.8409 -0.7942 -0.2891 +14459TIP3 H298001 4.521 9.317 8.339 1.5309 0.1452 -0.2493 +14460TIP3 OH298002 1.720 6.103 10.344 0.2139 -0.5489 -0.5224 +14460TIP3 H198003 1.763 6.100 10.429 1.5329 0.3921 -1.1087 +14460TIP3 H298004 1.791 6.087 10.281 -0.5959 -0.5448 -1.4608 +14461TIP3 OH298005 11.510 10.710 11.845 -0.1032 0.5686 -0.0812 +14461TIP3 H198006 11.560 10.628 11.844 -0.6895 0.1804 1.1580 +14461TIP3 H298007 11.523 10.746 11.757 1.4646 -0.0463 -0.1406 +14462TIP3 OH298008 3.178 0.651 11.611 -0.1229 0.0898 -0.2346 +14462TIP3 H198009 3.083 0.648 11.624 -0.0744 1.2767 0.4956 +14462TIP3 H298010 3.211 0.572 11.654 -0.6662 0.2667 0.5155 +14463TIP3 OH298011 10.838 4.430 10.352 -0.1966 -0.7866 0.4177 +14463TIP3 H198012 10.927 4.449 10.382 -0.6158 0.0892 1.1525 +14463TIP3 H298013 10.839 4.336 10.334 -0.1680 -1.7645 4.3807 +14464TIP3 OH298014 1.243 8.658 8.026 -0.3114 -0.1301 0.1739 +14464TIP3 H198015 1.282 8.730 8.075 1.4804 -1.2399 0.4644 +14464TIP3 H298016 1.205 8.699 7.949 0.5630 1.1435 0.3900 +14465TIP3 OH298017 5.523 6.760 8.337 0.2202 -0.7928 -0.0129 +14465TIP3 H198018 5.448 6.737 8.282 0.2219 -0.7258 -0.0430 +14465TIP3 H298019 5.492 6.834 8.390 -0.3693 -1.9690 1.3347 +14466TIP3 OH298020 3.285 7.404 14.791 0.3899 0.2256 -0.0626 +14466TIP3 H198021 3.231 7.479 14.814 0.5815 0.2234 0.4030 +14466TIP3 H298022 3.308 7.418 14.699 -1.0755 -0.1897 -0.5193 +14467TIP3 OH298023 3.089 7.622 12.245 -0.0862 0.5018 0.1947 +14467TIP3 H198024 3.035 7.638 12.167 -1.4887 -2.0467 0.5265 +14467TIP3 H298025 3.032 7.645 12.319 -0.6205 -1.6993 0.5341 +14468TIP3 OH298026 11.080 0.935 11.971 -0.5290 -0.7075 -0.0871 +14468TIP3 H198027 10.989 0.953 11.947 -0.4066 0.4324 0.2665 +14468TIP3 H298028 11.119 1.021 11.983 1.1003 -1.1004 -1.9946 +14469TIP3 OH298029 6.775 9.926 7.316 0.0565 0.2145 -0.1731 +14469TIP3 H198030 6.778 9.986 7.241 -0.1609 -0.3092 -0.6128 +14469TIP3 H298031 6.863 9.888 7.320 0.3503 0.9549 0.4353 +14470TIP3 OH298032 5.220 4.627 14.132 -0.5342 0.6679 0.2243 +14470TIP3 H198033 5.254 4.702 14.082 1.0819 -0.5827 -0.6562 +14470TIP3 H298034 5.136 4.607 14.091 0.3064 0.2888 -1.4048 +14471TIP3 OH298035 8.980 1.584 14.353 0.0914 -0.5007 -0.1254 +14471TIP3 H198036 8.949 1.615 14.438 0.3872 1.7140 -0.7649 +14471TIP3 H298037 8.903 1.546 14.312 -0.7846 1.0248 0.0237 +14472TIP3 OH298038 7.786 6.806 14.708 -0.1483 0.1550 -0.1548 +14472TIP3 H198039 7.691 6.800 14.716 -0.2776 -0.4145 -1.7249 +14472TIP3 H298040 7.800 6.855 14.627 0.8377 -2.2983 -1.5871 +14473TIP3 OH298041 8.182 10.798 11.347 -0.0669 0.0075 -0.1855 +14473TIP3 H198042 8.128 10.875 11.333 -1.9128 -1.4035 -1.3526 +14473TIP3 H298043 8.128 10.739 11.399 1.4738 -0.3786 1.0685 +14474TIP3 OH298044 8.572 4.835 14.955 -0.1505 0.0596 -0.0647 +14474TIP3 H198045 8.607 4.801 14.872 -1.2087 -0.5536 -0.2793 +14474TIP3 H298046 8.564 4.758 15.010 2.0908 0.6661 1.2464 +14475TIP3 OH298047 9.510 1.112 10.044 -0.2132 0.1278 -0.0519 +14475TIP3 H198048 9.430 1.162 10.027 -0.5257 -0.6210 -0.8668 +14475TIP3 H298049 9.479 1.028 10.078 0.3444 0.9742 2.8354 +14476TIP3 OH298050 6.837 5.284 10.877 0.4643 -0.3074 0.8520 +14476TIP3 H198051 6.905 5.285 10.944 0.7415 0.8448 0.5642 +14476TIP3 H298052 6.882 5.306 10.796 -0.1957 0.2113 0.6108 +14477TIP3 OH298053 7.839 1.005 10.071 -0.3214 -0.0688 0.0853 +14477TIP3 H198054 7.892 1.074 10.111 -3.7736 1.8494 1.8024 +14477TIP3 H298055 7.768 0.991 10.133 -0.5819 -4.2660 -0.8989 +14478TIP3 OH298056 0.582 7.059 8.860 0.5045 -0.1507 -0.1543 +14478TIP3 H198057 0.537 7.123 8.806 -1.1365 -2.2342 -1.4328 +14478TIP3 H298058 0.665 7.043 8.815 0.0063 -0.4288 -1.0013 +14479TIP3 OH298059 11.395 4.999 10.576 0.0862 -0.5485 -0.1086 +14479TIP3 H198060 11.387 5.089 10.608 -1.3340 -0.8332 0.3852 +14479TIP3 H298061 11.376 4.945 10.653 -0.7404 -1.2587 -0.7900 +14480TIP3 OH298062 4.706 3.947 10.822 -0.3522 -0.1190 -0.3837 +14480TIP3 H198063 4.643 3.979 10.886 -0.8185 -2.4830 0.4698 +14480TIP3 H298064 4.735 3.863 10.858 1.5073 -0.2070 -1.9336 +14481TIP3 OH298065 6.032 4.200 8.431 -0.1110 -0.2325 0.1920 +14481TIP3 H198066 5.945 4.217 8.468 0.2444 -1.0981 1.5017 +14481TIP3 H298067 6.020 4.123 8.376 -0.1449 -0.4937 0.5584 +14482TIP3 OH298068 7.544 8.679 7.919 0.6822 -0.3507 -0.9206 +14482TIP3 H198069 7.496 8.714 7.845 -0.1329 -0.4049 -0.4238 +14482TIP3 H298070 7.581 8.756 7.962 -1.8917 0.0875 0.7262 +14483TIP3 OH298071 1.267 0.669 12.658 -0.3207 0.3631 -0.7250 +14483TIP3 H198072 1.218 0.677 12.740 2.0396 -0.4575 0.8775 +14483TIP3 H298073 1.268 0.576 12.639 0.9766 0.3020 -0.4486 +14484TIP3 OH298074 5.426 5.357 10.798 0.6021 0.0303 0.0847 +14484TIP3 H198075 5.332 5.368 10.781 0.1944 -1.7584 0.8886 +14484TIP3 H298076 5.429 5.300 10.875 2.3607 0.1090 0.0996 +14485TIP3 OH298077 4.882 1.102 10.886 -0.3506 0.3079 0.3019 +14485TIP3 H198078 4.820 1.043 10.843 -0.3338 0.4494 0.0817 +14485TIP3 H298079 4.839 1.128 10.967 -0.1286 -0.4452 0.6795 +14486TIP3 OH298080 11.329 1.987 12.282 0.4521 0.4277 0.2779 +14486TIP3 H198081 11.365 2.076 12.285 1.0322 0.1896 0.4385 +14486TIP3 H298082 11.401 1.933 12.250 0.6419 -0.2580 1.7687 +14487TIP3 OH298083 2.112 0.381 11.633 -0.6556 0.4241 0.1803 +14487TIP3 H198084 2.136 0.331 11.711 -0.2144 -0.4362 -0.4852 +14487TIP3 H298085 2.175 0.352 11.567 1.0266 3.3753 0.2880 +14488TIP3 OH298086 1.589 10.464 10.038 0.0651 0.4652 -0.1261 +14488TIP3 H198087 1.526 10.414 10.091 -2.6883 0.8610 -2.7463 +14488TIP3 H298088 1.602 10.545 10.088 -1.4482 0.3194 0.5927 +14489TIP3 OH298089 1.535 8.433 7.917 -0.0864 0.5974 -0.1865 +14489TIP3 H198090 1.533 8.522 7.950 -1.5999 0.2730 0.6860 +14489TIP3 H298091 1.573 8.440 7.830 0.3656 2.0037 0.1085 +14490TIP3 OH298092 10.345 1.387 10.726 0.5205 -0.2832 0.2284 +14490TIP3 H198093 10.249 1.378 10.719 0.6688 -0.7785 -2.4803 +14490TIP3 H298094 10.358 1.479 10.749 -0.6205 -0.0512 0.0510 +14491TIP3 OH298095 0.638 2.200 11.732 -0.3368 0.3628 -0.3490 +14491TIP3 H198096 0.601 2.235 11.813 1.3587 1.8796 -0.1714 +14491TIP3 H298097 0.606 2.261 11.664 -0.4298 0.0423 -0.5946 +14492TIP3 OH298098 4.039 10.157 12.712 0.1538 -0.4165 0.1001 +14492TIP3 H198099 3.988 10.086 12.751 1.9670 -1.7642 0.1374 +14492TIP3 H298100 3.998 10.173 12.627 -0.2010 -1.6064 0.0328 +14493TIP3 OH298101 6.260 11.008 8.419 -0.0409 -0.0745 0.2100 +14493TIP3 H198102 6.232 11.049 8.501 0.3079 -0.4306 0.5109 +14493TIP3 H298103 6.317 11.073 8.378 -0.1049 0.0485 0.3173 +14494TIP3 OH298104 10.391 8.701 7.649 0.2433 -0.0816 -0.5460 +14494TIP3 H198105 10.412 8.670 7.561 0.8789 1.3851 -0.9435 +14494TIP3 H298106 10.323 8.768 7.635 1.9787 1.8655 -0.2270 +14495TIP3 OH298107 11.017 7.215 10.855 -0.2341 -0.1356 -0.7203 +14495TIP3 H198108 10.956 7.186 10.787 1.0731 -0.9052 -1.6202 +14495TIP3 H298109 11.091 7.251 10.807 0.3030 0.1908 0.3210 +14496TIP3 OH298110 2.063 6.794 12.577 -0.3476 0.3798 -0.1156 +14496TIP3 H198111 2.125 6.832 12.515 -0.4971 -1.9513 -1.8165 +14496TIP3 H298112 2.018 6.869 12.616 1.0253 1.9796 -1.4795 +14497TIP3 OH298113 4.169 0.254 12.491 -0.1443 0.3281 -0.0551 +14497TIP3 H198114 4.245 0.273 12.436 0.2839 -0.6246 0.1915 +14497TIP3 H298115 4.177 0.313 12.565 -0.2944 1.0591 -0.6016 +14498TIP3 OH298116 4.550 3.534 14.391 -0.4216 -0.2698 -0.2137 +14498TIP3 H198117 4.518 3.524 14.301 0.6269 2.6220 -1.0002 +14498TIP3 H298118 4.643 3.554 14.381 -0.2166 -0.2048 1.5586 +14499TIP3 OH298119 8.960 4.961 7.817 -0.7014 -0.3368 -0.2785 +14499TIP3 H198120 8.901 4.901 7.861 -0.6800 -1.0848 -1.2533 +14499TIP3 H298121 8.965 4.929 7.727 1.4963 -0.5487 -0.1295 +14500TIP3 OH298122 10.151 0.708 13.311 -0.5922 0.1589 -0.1872 +14500TIP3 H198123 10.083 0.729 13.247 -1.2953 0.8266 0.7451 +14500TIP3 H298124 10.126 0.758 13.389 -0.8894 -2.1944 1.3056 +14501TIP3 OH298125 3.994 1.238 12.915 0.5279 0.3665 0.7322 +14501TIP3 H198126 4.084 1.218 12.887 0.2348 -0.1162 0.1364 +14501TIP3 H298127 3.978 1.326 12.880 0.2861 -0.0941 -0.3303 +14502TIP3 OH298128 7.612 11.040 12.046 -0.4612 0.0764 -0.2446 +14502TIP3 H198129 7.522 11.046 12.079 0.0407 0.1145 1.2145 +14502TIP3 H298130 7.666 11.044 12.125 0.8037 -0.4604 -1.0563 +14503TIP3 OH298131 1.665 8.409 8.325 0.7621 -0.5936 -0.3494 +14503TIP3 H198132 1.616 8.443 8.250 -1.1372 -1.2308 0.5242 +14503TIP3 H298133 1.717 8.483 8.356 -1.0757 0.7245 -0.2212 +14504TIP3 OH298134 8.883 6.117 10.583 0.1656 -0.2961 -0.1607 +14504TIP3 H198135 8.793 6.123 10.614 0.3483 0.0920 0.3064 +14504TIP3 H298136 8.932 6.178 10.639 0.5114 0.3760 -1.1777 +14505TIP3 OH298137 0.400 11.272 13.956 0.6690 -0.2902 0.5053 +14505TIP3 H198138 0.333 11.312 14.011 1.5035 -1.6840 2.6637 +14505TIP3 H298139 0.473 11.334 13.957 0.7288 -0.3650 1.1069 +14506TIP3 OH298140 10.321 10.874 9.460 0.0154 -0.6605 -0.0655 +14506TIP3 H198141 10.283 10.959 9.482 -0.8220 -1.3544 1.3510 +14506TIP3 H298142 10.321 10.871 9.364 -1.2283 0.3850 -0.1225 +14507TIP3 OH298143 8.088 2.287 9.791 -0.2271 0.7575 -0.2521 +14507TIP3 H198144 8.095 2.270 9.697 -0.5275 0.9001 -0.3015 +14507TIP3 H298145 8.023 2.224 9.823 -1.0097 1.4859 -0.3573 +14508TIP3 OH298146 5.171 9.197 8.761 0.5128 0.1782 0.0421 +14508TIP3 H198147 5.124 9.280 8.769 1.5408 0.7217 0.6041 +14508TIP3 H298148 5.210 9.199 8.674 0.3209 0.1682 -0.0436 +14509TIP3 OH298149 2.986 6.486 8.126 -0.6707 0.5509 -0.1449 +14509TIP3 H198150 2.973 6.562 8.184 -3.4408 0.6243 -0.6986 +14509TIP3 H298151 2.908 6.432 8.140 -1.1194 0.2314 -3.2536 +14510TIP3 OH298152 9.797 0.503 7.342 -0.1044 0.2255 -0.5556 +14510TIP3 H198153 9.715 0.477 7.300 -0.4276 0.3398 -0.0044 +14510TIP3 H298154 9.774 0.516 7.434 0.6766 -0.4201 -0.2526 +14511TIP3 OH298155 10.515 6.115 10.656 0.4404 0.0407 0.2909 +14511TIP3 H198156 10.595 6.095 10.704 0.3006 2.5143 1.7163 +14511TIP3 H298157 10.544 6.141 10.569 0.8066 -2.9853 -0.6020 +14512TIP3 OH298158 8.949 10.388 13.281 -0.3547 -0.1460 0.0762 +14512TIP3 H198159 8.958 10.463 13.221 -0.2481 -0.4818 -0.3353 +14512TIP3 H298160 9.032 10.341 13.272 -0.7113 -0.7212 -0.2365 +14513TIP3 OH298161 5.796 4.589 8.649 -0.2724 0.3133 0.0656 +14513TIP3 H198162 5.727 4.582 8.582 -0.6551 -0.2297 0.4983 +14513TIP3 H298163 5.846 4.666 8.624 0.2054 -0.4241 -1.4212 +14514TIP3 OH298164 1.860 9.746 7.353 0.4872 -0.0833 0.0023 +14514TIP3 H198165 1.818 9.818 7.400 -1.5866 -0.2923 -1.3928 +14514TIP3 H298166 1.935 9.786 7.309 0.6992 0.7174 1.0492 +14515TIP3 OH298167 6.970 4.185 8.868 -0.4184 -0.1904 -0.5664 +14515TIP3 H198168 6.940 4.223 8.785 -0.6138 -0.5694 -0.6731 +14515TIP3 H298169 7.055 4.147 8.848 0.1001 0.7870 -0.2930 +14516TIP3 OH298170 4.563 2.877 11.764 0.0575 -0.5768 0.5399 +14516TIP3 H198171 4.638 2.884 11.705 -0.7699 0.5575 -0.4317 +14516TIP3 H298172 4.553 2.783 11.780 0.0727 -0.9604 -1.4698 +14517TIP3 OH298173 9.129 3.376 12.714 -0.0727 -0.2825 0.5283 +14517TIP3 H198174 9.038 3.402 12.701 0.2589 2.0379 2.2604 +14517TIP3 H298175 9.126 3.316 12.789 -0.2012 -0.1912 0.5978 +14518TIP3 OH298176 10.414 5.401 13.083 0.4089 -0.1722 0.6645 +14518TIP3 H198177 10.329 5.431 13.050 0.7577 0.9622 0.7290 +14518TIP3 H298178 10.447 5.342 13.015 0.8058 1.5722 -0.7635 +14519TIP3 OH298179 7.713 6.879 8.800 -0.6942 -0.1543 0.2012 +14519TIP3 H198180 7.715 6.786 8.779 -0.8766 -0.6919 2.2718 +14519TIP3 H298181 7.620 6.902 8.800 -0.6579 -0.0150 -0.1804 +14520TIP3 OH298182 0.970 1.028 12.112 -0.1185 0.2216 0.6233 +14520TIP3 H198183 0.971 1.115 12.074 1.8496 -0.2279 -0.4816 +14520TIP3 H298184 0.920 0.975 12.049 2.2251 -0.2860 -0.9486 +14521TIP3 OH298185 7.915 9.078 12.149 -0.0459 0.1778 0.3939 +14521TIP3 H198186 7.885 8.990 12.129 -1.6889 0.6411 0.6820 +14521TIP3 H298187 7.988 9.065 12.210 -0.3356 -0.9718 0.5164 +14522TIP3 OH298188 4.730 11.447 11.728 0.3603 0.2836 0.2764 +14522TIP3 H198189 4.790 11.493 11.670 1.3458 -0.0438 1.0075 +14522TIP3 H298190 4.779 11.371 11.759 -0.0724 0.5245 1.6544 +14523TIP3 OH298191 11.476 6.945 12.633 0.1861 -0.4417 -0.0254 +14523TIP3 H198192 11.520 7.030 12.634 0.0285 -0.3460 -0.7318 +14523TIP3 H298193 11.489 6.913 12.543 -0.0475 -1.0109 0.1409 +14524TIP3 OH298194 2.374 5.235 14.201 -0.2563 -0.8880 0.0553 +14524TIP3 H198195 2.297 5.286 14.178 1.3693 1.5203 -0.4085 +14524TIP3 H298196 2.436 5.250 14.129 1.4164 -0.9934 1.3884 +14525TIP3 OH298197 0.740 0.498 11.211 0.2696 -0.2219 0.2809 +14525TIP3 H198198 0.836 0.497 11.209 0.3210 1.6708 -0.2366 +14525TIP3 H298199 0.715 0.515 11.120 -0.5142 0.2608 0.5794 +14526TIP3 OH298200 8.018 0.389 12.498 -0.2696 0.3419 0.7566 +14526TIP3 H198201 7.928 0.377 12.528 -0.8789 1.0569 -0.7054 +14526TIP3 H298202 8.010 0.440 12.418 1.3043 -1.1578 -0.4250 +14527TIP3 OH298203 10.941 0.188 8.931 0.0353 -0.4052 0.3564 +14527TIP3 H198204 10.916 0.133 8.858 0.7505 -3.1183 2.0141 +14527TIP3 H298205 10.919 0.137 9.009 -1.2469 2.5803 2.1298 +14528TIP3 OH298206 5.117 3.485 11.316 -0.0304 -0.0887 -0.6836 +14528TIP3 H198207 5.208 3.513 11.316 0.0505 -0.2242 1.5675 +14528TIP3 H298208 5.076 3.535 11.245 1.5825 0.5901 -1.1656 +14529TIP3 OH298209 8.174 8.051 13.416 0.1597 0.0109 0.2750 +14529TIP3 H198210 8.235 8.048 13.489 0.7352 -1.6414 -0.2179 +14529TIP3 H298211 8.105 7.990 13.440 -1.5345 2.0703 0.9557 +14530TIP3 OH298212 5.691 1.404 11.661 -0.7604 -0.4249 0.0497 +14530TIP3 H198213 5.659 1.371 11.745 -0.1365 0.4970 0.6679 +14530TIP3 H298214 5.647 1.350 11.596 0.4757 -2.7502 1.0119 +14531TIP3 OH298215 9.874 6.803 9.239 0.4793 0.4721 -0.9404 +14531TIP3 H198216 9.795 6.752 9.219 0.9545 -1.7370 2.1530 +14531TIP3 H298217 9.944 6.758 9.192 1.0965 -2.8305 2.6512 +14532TIP3 OH298218 8.712 8.641 14.575 -0.0904 -0.0579 -0.2076 +14532TIP3 H198219 8.636 8.679 14.531 -0.4173 -0.5697 -0.0918 +14532TIP3 H298220 8.684 8.553 14.600 0.2393 0.0662 0.6397 +14533TIP3 OH298221 5.833 2.400 9.770 0.2049 0.1076 -0.0553 +14533TIP3 H198222 5.798 2.460 9.837 -1.5238 -0.5110 -0.3423 +14533TIP3 H298223 5.921 2.433 9.752 -0.0585 1.5259 1.0327 +14534TIP3 OH298224 3.794 3.132 8.955 0.1022 -0.2219 0.4519 +14534TIP3 H198225 3.730 3.146 8.885 1.7031 1.6190 -0.7518 +14534TIP3 H298226 3.743 3.134 9.036 -1.4571 0.3568 -0.5107 +14535TIP3 OH298227 6.807 9.776 12.653 -0.4121 -0.1878 -0.0791 +14535TIP3 H198228 6.873 9.723 12.697 0.4179 -0.3594 -1.4764 +14535TIP3 H298229 6.814 9.863 12.692 -0.0660 -0.4730 0.4897 +14536TIP3 OH298230 3.951 0.055 14.228 0.4184 -0.2984 0.2576 +14536TIP3 H198231 3.876 0.107 14.257 0.9634 0.1476 0.9108 +14536TIP3 H298232 3.933 -0.034 14.260 -0.8592 -0.7293 -1.4770 +14537TIP3 OH298233 6.002 6.257 7.426 -0.1367 0.3336 -0.2909 +14537TIP3 H198234 6.082 6.277 7.475 -0.5403 0.1847 0.4550 +14537TIP3 H298235 5.978 6.169 7.454 1.0259 -0.8358 -2.7311 +14538TIP3 OH298236 6.631 2.693 9.134 0.3219 -0.0326 -0.0186 +14538TIP3 H198237 6.548 2.704 9.088 -0.6948 0.1226 1.7311 +14538TIP3 H298238 6.663 2.607 9.107 -1.6211 -1.1483 1.0221 +14539TIP3 OH298239 10.690 2.595 9.826 -0.2728 0.1044 0.2645 +14539TIP3 H198240 10.714 2.539 9.900 1.1746 -0.5129 -0.6326 +14539TIP3 H298241 10.691 2.536 9.751 2.0943 1.4379 -0.8455 +14540TIP3 OH298242 7.825 4.215 11.350 -0.1951 -0.0097 -0.2152 +14540TIP3 H198243 7.809 4.161 11.427 -1.5479 0.3095 -0.2315 +14540TIP3 H298244 7.918 4.234 11.352 0.2947 -2.2555 -0.1726 +14541TIP3 OH298245 0.445 9.197 13.370 0.3993 -0.3117 -0.2008 +14541TIP3 H198246 0.540 9.193 13.385 0.2340 -0.6962 0.8341 +14541TIP3 H298247 0.424 9.116 13.324 0.2575 -1.3963 1.6452 +14542TIP3 OH298248 6.035 10.881 10.580 0.4333 0.3392 -0.5135 +14542TIP3 H198249 5.981 10.959 10.567 0.6931 0.7737 0.8454 +14542TIP3 H298250 6.125 10.912 10.578 0.5196 0.4229 1.7224 +14543TIP3 OH298251 0.765 11.192 9.918 0.2102 -0.5775 -0.4795 +14543TIP3 H198252 0.750 11.117 9.974 1.6789 -0.3775 0.2397 +14543TIP3 H298253 0.758 11.268 9.976 0.6759 -0.2953 -0.7801 +14544TIP3 OH298254 0.411 0.809 13.863 0.0577 0.1519 -0.3051 +14544TIP3 H198255 0.408 0.844 13.952 -2.8043 2.1616 -1.0396 +14544TIP3 H298256 0.471 0.868 13.816 -1.6187 1.7604 -0.5710 +14545TIP3 OH298257 0.588 1.076 10.715 -0.1641 0.3134 -0.0309 +14545TIP3 H198258 0.601 1.168 10.741 -2.1572 0.4074 0.8127 +14545TIP3 H298259 0.664 1.056 10.661 1.2087 1.9278 1.1722 +14546TIP3 OH298260 2.357 10.283 13.010 -0.5317 -0.3158 -0.1785 +14546TIP3 H198261 2.406 10.211 13.051 -1.4209 -0.8877 -0.1066 +14546TIP3 H298262 2.276 10.289 13.060 0.1274 1.7322 0.7711 +14547TIP3 OH298263 2.996 0.833 13.486 -0.4769 -0.3409 0.5595 +14547TIP3 H198264 3.080 0.840 13.532 0.2339 -1.2846 -0.5241 +14547TIP3 H298265 2.958 0.921 13.491 0.5967 0.1146 1.0198 +14548TIP3 OH298266 7.515 4.964 13.847 0.0967 -0.2709 0.5427 +14548TIP3 H198267 7.526 5.059 13.856 1.7221 -0.3182 -0.4020 +14548TIP3 H298268 7.431 4.954 13.803 -0.2712 0.7136 0.9888 +14549TIP3 OH298269 9.518 9.578 13.335 -0.2303 0.1063 0.5428 +14549TIP3 H198270 9.486 9.659 13.295 -0.5193 -0.1452 0.2605 +14549TIP3 H298271 9.497 9.510 13.271 0.3947 -0.1354 0.5860 +14550TIP3 OH298272 7.762 7.644 13.165 0.3736 -0.3572 -0.0698 +14550TIP3 H198273 7.759 7.732 13.128 2.6836 0.1024 0.6821 +14550TIP3 H298274 7.692 7.597 13.119 -1.1641 1.9140 -0.2319 +14551TIP3 OH298275 7.667 4.208 9.202 0.3197 -0.3124 0.2494 +14551TIP3 H198276 7.671 4.146 9.129 2.4593 -1.0885 0.9690 +14551TIP3 H298277 7.575 4.208 9.229 -0.2170 -1.1256 -1.4732 +14552TIP3 OH298278 4.954 0.727 10.956 -0.8697 0.8872 -0.5242 +14552TIP3 H198279 4.873 0.676 10.964 -0.1627 -0.4429 -1.5573 +14552TIP3 H298280 4.948 0.767 10.870 0.5898 -1.1386 -1.6473 +14553TIP3 OH298281 3.428 6.656 11.942 0.0424 0.0336 -0.0693 +14553TIP3 H198282 3.346 6.650 11.992 -1.9255 2.1604 -2.7543 +14553TIP3 H298283 3.492 6.688 12.006 -1.9449 1.1029 1.5251 +14554TIP3 OH298284 2.586 2.152 11.376 0.7755 -0.2237 -0.3288 +14554TIP3 H198285 2.610 2.103 11.455 2.8793 0.8858 -0.2060 +14554TIP3 H298286 2.608 2.093 11.304 1.2565 -0.2872 -0.1356 +14555TIP3 OH298287 8.646 2.331 14.604 0.2894 0.0975 0.0680 +14555TIP3 H198288 8.628 2.420 14.574 1.7217 0.2904 -0.2834 +14555TIP3 H298289 8.576 2.313 14.667 -1.0688 0.7791 -1.1753 +14556TIP3 OH298290 6.768 2.735 12.696 -0.4005 0.1160 0.0240 +14556TIP3 H198291 6.859 2.719 12.724 -0.0567 0.2648 -0.9618 +14556TIP3 H298292 6.720 2.750 12.778 0.8303 1.8934 0.4911 +14557TIP3 OH298293 6.733 8.566 11.556 0.0343 0.1032 -0.5311 +14557TIP3 H198294 6.797 8.544 11.488 -0.0530 1.3091 -1.0323 +14557TIP3 H298295 6.687 8.643 11.522 2.0743 2.7350 2.1655 +14558TIP3 OH298296 2.434 3.586 12.993 -0.4554 -0.4646 -0.0433 +14558TIP3 H198297 2.517 3.587 13.041 -1.3766 -1.9583 1.6816 +14558TIP3 H298298 2.389 3.507 13.024 -1.9069 -0.4993 -2.0416 +14559TIP3 OH298299 8.869 9.866 13.124 0.3731 -0.4568 0.1939 +14559TIP3 H198300 8.833 9.805 13.189 -0.5955 0.1276 0.2308 +14559TIP3 H298301 8.917 9.930 13.176 1.3493 -1.1335 0.1592 +14560TIP3 OH298302 3.326 10.388 10.753 -0.2864 -0.1255 -0.0492 +14560TIP3 H198303 3.273 10.325 10.802 -0.3357 0.7775 1.0862 +14560TIP3 H298304 3.354 10.452 10.818 0.3776 0.6310 -1.0504 +14561TIP3 OH298305 5.321 7.833 9.905 0.3246 0.0951 0.0666 +14561TIP3 H198306 5.259 7.761 9.915 0.2085 0.2208 0.2642 +14561TIP3 H298307 5.386 7.801 9.843 -0.3500 0.2399 -0.7324 +14562TIP3 OH298308 3.228 3.541 9.412 -0.3059 0.3460 0.1804 +14562TIP3 H198309 3.223 3.549 9.507 -0.6620 0.2224 0.1744 +14562TIP3 H298310 3.296 3.603 9.385 0.4425 -0.2735 0.6062 +14563TIP3 OH298311 2.385 9.744 10.002 0.2112 0.4451 0.2036 +14563TIP3 H198312 2.354 9.776 9.917 -1.5822 0.4917 0.8189 +14563TIP3 H298313 2.360 9.651 10.002 0.3359 0.4131 0.6100 +14564TIP3 OH298314 0.420 6.859 12.785 -0.1586 0.2835 -0.3380 +14564TIP3 H198315 0.358 6.923 12.819 2.2963 1.8196 1.6055 +14564TIP3 H298316 0.418 6.787 12.848 -0.9687 -0.3469 -1.0642 +14565TIP3 OH298317 8.103 3.211 11.250 0.0561 0.0377 -0.0847 +14565TIP3 H198318 8.196 3.231 11.254 -0.1012 0.8698 -0.3331 +14565TIP3 H298319 8.073 3.217 11.341 0.3997 -1.0625 0.1109 +14566TIP3 OH298320 4.971 3.887 8.082 -0.1762 -0.6521 -0.2614 +14566TIP3 H198321 4.902 3.937 8.126 0.1422 -1.2868 0.9973 +14566TIP3 H298322 4.933 3.801 8.067 0.2049 -0.8802 0.0703 +14567TIP3 OH298323 5.938 8.638 11.735 -0.0176 -0.0032 0.2153 +14567TIP3 H198324 6.015 8.621 11.680 -1.0659 -1.6258 -0.8427 +14567TIP3 H298325 5.926 8.733 11.729 1.6176 0.2344 0.0503 +14568TIP3 OH298326 2.968 5.736 12.989 0.0785 -0.2939 -0.3203 +14568TIP3 H198327 2.920 5.663 12.950 0.1398 -0.0280 -0.8974 +14568TIP3 H298328 2.974 5.802 12.919 0.7851 -0.0938 -0.0810 +14569TIP3 OH298329 3.956 0.016 10.624 0.0028 -0.3342 0.2101 +14569TIP3 H198330 3.920 -0.038 10.553 -3.4825 0.6217 1.0412 +14569TIP3 H298331 4.008 0.082 10.579 -0.9003 -0.6320 -1.3813 +14570TIP3 OH298332 4.769 8.652 11.331 -0.0254 0.2961 -0.1083 +14570TIP3 H198333 4.749 8.669 11.423 0.3303 0.9723 -0.1469 +14570TIP3 H298334 4.862 8.675 11.323 -0.4071 1.5962 -0.9505 +14571TIP3 OH298335 6.234 6.105 10.950 -0.2477 -0.5521 0.0082 +14571TIP3 H198336 6.199 6.128 11.036 0.8799 0.5367 0.2185 +14571TIP3 H298337 6.328 6.122 10.958 0.0197 -1.3939 -1.1439 +14572TIP3 OH298338 0.270 9.049 15.073 -0.3236 0.1188 0.7096 +14572TIP3 H198339 0.312 9.061 14.988 0.5919 -0.6660 1.0428 +14572TIP3 H298340 0.194 9.107 15.070 -0.2354 0.1915 -0.5950 +14573TIP3 OH298341 3.680 5.832 10.925 -0.4438 0.7525 0.3284 +14573TIP3 H198342 3.760 5.780 10.923 0.9010 2.6971 -1.1091 +14573TIP3 H298343 3.609 5.769 10.917 0.9623 -0.9847 0.9869 +14574TIP3 OH298344 6.854 8.451 12.308 0.0293 0.0365 0.7572 +14574TIP3 H198345 6.903 8.507 12.248 -0.7186 -2.5918 -2.6225 +14574TIP3 H298346 6.779 8.504 12.335 0.8093 1.5720 0.0420 +14575TIP3 OH298347 5.858 0.493 9.530 0.0907 -0.0079 0.0292 +14575TIP3 H198348 5.897 0.473 9.445 1.8949 -0.9431 1.0207 +14575TIP3 H298349 5.864 0.589 9.537 1.8608 -0.0694 -0.0775 +14576TIP3 OH298350 6.881 9.038 14.260 0.4467 0.2236 0.2204 +14576TIP3 H198351 6.923 8.953 14.268 0.6824 0.4508 2.0607 +14576TIP3 H298352 6.787 9.019 14.262 0.4824 0.0435 2.0180 +14577TIP3 OH298353 9.482 0.617 14.720 -0.3532 -0.3612 -0.3268 +14577TIP3 H198354 9.416 0.607 14.788 -0.2706 0.6261 -0.0951 +14577TIP3 H298355 9.454 0.558 14.650 -2.5155 1.3621 -1.0156 +14578TIP3 OH298356 5.255 5.989 12.250 0.2677 -0.2588 -0.1775 +14578TIP3 H198357 5.318 5.979 12.179 1.4999 1.6710 0.5657 +14578TIP3 H298358 5.274 5.917 12.309 -0.2670 -1.4436 -1.4086 +14579TIP3 OH298359 5.217 9.561 12.095 0.2769 0.2243 -0.6555 +14579TIP3 H198360 5.271 9.570 12.016 -1.7729 0.3822 -2.1255 +14579TIP3 H298361 5.134 9.603 12.072 -0.4065 0.2624 1.6122 +14580TIP3 OH298362 5.617 7.455 11.450 0.7454 0.1788 -0.2946 +14580TIP3 H198363 5.648 7.366 11.434 0.9039 0.2661 -0.4818 +14580TIP3 H298364 5.606 7.460 11.545 -1.7674 -0.8640 -0.4516 +14581TIP3 OH298365 7.715 3.262 10.134 -0.4135 0.1233 -0.5959 +14581TIP3 H198366 7.784 3.296 10.076 -0.8748 -0.4036 -1.4822 +14581TIP3 H298367 7.762 3.210 10.199 -0.0255 -1.4433 -2.0430 +14582TIP3 OH298368 3.281 5.649 10.795 -0.0056 -0.4501 -0.3898 +14582TIP3 H198369 3.214 5.601 10.844 0.2110 -1.2025 -0.8262 +14582TIP3 H298370 3.315 5.712 10.858 -0.4022 -0.7607 0.1460 +14583TIP3 OH298371 0.995 3.301 9.283 0.0255 0.5899 0.0186 +14583TIP3 H198372 1.017 3.228 9.225 -3.2352 -1.5477 1.1795 +14583TIP3 H298373 1.067 3.305 9.345 -0.2617 -2.6403 0.7248 +14584TIP3 OH298374 3.669 3.359 11.102 0.2577 0.8093 0.2779 +14584TIP3 H198375 3.576 3.370 11.118 0.3118 0.0005 1.2856 +14584TIP3 H298376 3.700 3.446 11.076 -0.0243 2.2573 4.0940 +14585TIP3 OH298377 0.629 6.605 8.705 0.3066 -0.8168 -0.1211 +14585TIP3 H198378 0.567 6.636 8.771 0.5108 0.1575 -0.3769 +14585TIP3 H298379 0.606 6.654 8.626 0.6662 -1.2897 -0.5213 +14586TIP3 OH298380 6.281 7.069 12.720 -0.3059 0.4831 -1.0254 +14586TIP3 H198381 6.226 6.991 12.720 1.0113 -0.4812 -1.2050 +14586TIP3 H298382 6.356 7.045 12.666 1.3319 0.9801 0.8981 +14587TIP3 OH298383 1.657 9.912 12.912 -0.1008 -0.5368 -0.6250 +14587TIP3 H198384 1.715 9.955 12.850 0.1699 1.0305 0.6670 +14587TIP3 H298385 1.593 9.866 12.857 -0.8044 2.0450 -2.1328 +14588TIP3 OH298386 0.927 1.806 12.099 -0.0368 0.3033 0.1417 +14588TIP3 H198387 0.969 1.812 12.013 1.2491 -1.1019 0.6220 +14588TIP3 H298388 0.981 1.743 12.147 -0.7135 1.0797 1.9974 +14589TIP3 OH298389 9.035 2.748 12.392 0.3047 -0.2238 0.6877 +14589TIP3 H198390 9.012 2.769 12.302 -1.4392 -0.1773 1.1021 +14589TIP3 H298391 8.993 2.663 12.408 1.4956 -0.7486 1.1403 +14590TIP3 OH298392 4.712 8.753 11.576 -0.4825 -0.4433 -0.5556 +14590TIP3 H198393 4.791 8.715 11.616 -0.7217 -1.3183 -0.8931 +14590TIP3 H298394 4.647 8.751 11.646 -0.3170 -0.0688 -0.3880 +14591TIP3 OH298395 8.944 11.221 13.965 0.0430 0.4978 0.0232 +14591TIP3 H198396 9.037 11.205 13.952 -0.1238 -0.0918 -0.5161 +14591TIP3 H298397 8.905 11.133 13.968 -0.6923 0.7433 -1.3504 +14592TIP3 OH298398 9.855 4.573 11.773 -0.1456 -0.5375 -0.0374 +14592TIP3 H198399 9.803 4.578 11.692 -0.2142 -3.8593 -0.3269 +14592TIP3 H298400 9.812 4.505 11.825 1.4429 -0.3335 1.6392 +14593TIP3 OH298401 2.245 11.268 11.033 0.1812 -0.2397 0.5494 +14593TIP3 H198402 2.318 11.267 11.095 0.3349 -1.2297 0.3761 +14593TIP3 H298403 2.287 11.274 10.947 -0.0480 1.7432 0.5192 +14594TIP3 OH298404 3.564 7.258 12.580 0.1129 -0.0174 -0.2564 +14594TIP3 H198405 3.575 7.312 12.501 0.7370 1.0458 0.5310 +14594TIP3 H298406 3.580 7.318 12.653 1.1070 -1.3307 0.6616 +14595TIP3 OH298407 10.958 6.961 14.160 0.1597 0.4130 0.6018 +14595TIP3 H198408 10.914 6.984 14.241 -0.5829 -1.3626 0.7400 +14595TIP3 H298409 10.957 6.865 14.158 2.0530 0.3606 -0.4753 +14596TIP3 OH298410 7.498 7.346 13.416 0.3169 0.0949 -0.1496 +14596TIP3 H198411 7.498 7.297 13.333 -2.3223 0.0867 -0.2469 +14596TIP3 H298412 7.474 7.435 13.391 -2.1552 -0.2553 0.6600 +14597TIP3 OH298413 7.181 2.070 14.146 -1.0734 -0.0247 -0.1719 +14597TIP3 H198414 7.247 2.125 14.103 -0.7004 -1.3366 -1.3424 +14597TIP3 H298415 7.200 2.079 14.240 1.1571 -0.8254 -0.4986 +14598TIP3 OH298416 6.024 7.373 12.086 0.2105 -0.3074 0.2191 +14598TIP3 H198417 6.015 7.395 11.993 -0.9157 1.5911 0.7316 +14598TIP3 H298418 6.038 7.457 12.130 0.9205 -1.1861 1.7773 +14599TIP3 OH298419 10.295 0.613 13.724 0.1702 -0.1030 0.4144 +14599TIP3 H198420 10.371 0.583 13.675 1.8196 -0.2638 2.9147 +14599TIP3 H298421 10.245 0.533 13.742 0.0147 -0.1533 -0.2016 +14600TIP3 OH298422 9.043 9.368 12.182 0.7581 -0.1529 0.0508 +14600TIP3 H198423 9.092 9.329 12.255 0.2112 0.1761 0.6069 +14600TIP3 H298424 9.039 9.299 12.116 0.1764 -0.9085 0.8513 +14601TIP3 OH298425 5.809 9.474 10.462 -0.1191 -0.0223 -0.3294 +14601TIP3 H198426 5.731 9.474 10.518 1.0723 -1.1340 1.4595 +14601TIP3 H298427 5.822 9.383 10.439 1.2179 -0.0177 0.2976 +14602TIP3 OH298428 7.890 8.992 10.582 0.1399 0.3254 0.4356 +14602TIP3 H198429 7.927 9.070 10.541 -1.8302 1.9120 1.5156 +14602TIP3 H298430 7.805 8.981 10.540 0.0829 -0.8223 0.8191 +14603TIP3 OH298431 7.658 2.779 9.682 0.6678 0.3078 -0.4293 +14603TIP3 H198432 7.732 2.734 9.643 -0.2755 0.6574 -2.7560 +14603TIP3 H298433 7.594 2.789 9.611 -1.3609 0.5850 1.3107 +14604TIP3 OH298434 10.616 1.162 9.289 -0.5650 0.0163 0.2947 +14604TIP3 H198435 10.550 1.201 9.347 -0.7010 0.6912 -0.2893 +14604TIP3 H298436 10.572 1.087 9.249 -0.1139 -1.1256 1.8654 +14605TIP3 OH298437 1.471 7.586 12.000 -0.2051 0.4870 -0.1253 +14605TIP3 H198438 1.537 7.620 12.061 0.2650 0.3648 -0.5496 +14605TIP3 H298439 1.520 7.572 11.918 -0.4977 -0.7233 -0.1069 +14606TIP3 OH298440 1.627 9.332 9.637 0.3089 0.1237 0.0177 +14606TIP3 H198441 1.652 9.250 9.680 -1.5512 0.5509 2.0850 +14606TIP3 H298442 1.708 9.383 9.634 1.2117 -1.2572 -0.1007 +14607TIP3 OH298443 9.294 8.481 7.327 0.0592 0.7978 0.5151 +14607TIP3 H198444 9.374 8.494 7.276 -0.5331 -0.6552 -0.8554 +14607TIP3 H298445 9.317 8.415 7.392 0.4536 1.7044 1.3157 +14608TIP3 OH298446 2.181 7.848 10.191 -0.2369 -0.4415 -0.4075 +14608TIP3 H198447 2.092 7.828 10.221 -0.4750 1.2444 0.1177 +14608TIP3 H298448 2.214 7.913 10.254 1.1769 -0.6569 -0.8850 +14609TIP3 OH298449 6.846 3.059 8.419 -0.4976 0.0756 0.0744 +14609TIP3 H198450 6.795 3.115 8.361 0.3700 0.1733 -0.6288 +14609TIP3 H298451 6.925 3.039 8.368 -0.6563 -1.5371 0.4353 +14610TIP3 OH298452 1.859 2.220 12.424 0.1818 -0.0604 -0.2896 +14610TIP3 H198453 1.883 2.134 12.391 -0.0532 -0.7795 1.3226 +14610TIP3 H298454 1.798 2.202 12.496 0.6692 1.4204 0.5344 +14611TIP3 OH298455 3.153 0.430 12.006 0.0686 -0.1220 -0.5311 +14611TIP3 H198456 3.139 0.351 11.953 1.5597 -1.9291 1.5866 +14611TIP3 H298457 3.065 0.463 12.024 -0.6341 -1.7170 -0.8825 +14612TIP3 OH298458 2.793 4.677 14.283 -0.5014 -0.1247 -0.5620 +14612TIP3 H198459 2.873 4.637 14.249 -0.3571 0.5336 -1.0231 +14612TIP3 H298460 2.727 4.609 14.276 -0.1007 -0.5039 -0.6757 +14613TIP3 OH298461 10.378 6.431 9.647 -0.7923 -0.3197 0.0503 +14613TIP3 H198462 10.419 6.511 9.679 -1.2446 -0.2883 0.5588 +14613TIP3 H298463 10.393 6.432 9.552 1.6462 -1.0140 0.3677 +14614TIP3 OH298464 2.438 8.449 14.077 -0.2903 -0.3295 -0.1385 +14614TIP3 H198465 2.498 8.494 14.136 0.1383 1.6438 -1.9501 +14614TIP3 H298466 2.351 8.480 14.102 -0.3637 -1.2518 0.8503 +14615TIP3 OH298467 9.349 2.313 13.363 -0.1490 -0.1494 0.0077 +14615TIP3 H198468 9.408 2.254 13.410 0.5539 0.2224 -0.4003 +14615TIP3 H298469 9.353 2.395 13.413 0.6982 0.2897 -0.7378 +14616TIP3 OH298470 1.457 4.930 9.262 -0.2782 0.4351 0.8366 +14616TIP3 H198471 1.399 4.855 9.253 -0.8114 0.7002 1.8989 +14616TIP3 H298472 1.536 4.905 9.214 -0.8097 -0.4024 0.3652 +14617TIP3 OH298473 2.763 5.738 13.231 0.1172 0.4973 -0.0455 +14617TIP3 H198474 2.817 5.702 13.161 -0.0073 -0.0371 0.1287 +14617TIP3 H298475 2.747 5.664 13.290 -0.6445 0.6927 0.0074 +14618TIP3 OH298476 3.956 5.062 9.468 0.6989 -0.2385 -0.0041 +14618TIP3 H198477 3.916 4.978 9.448 -2.3544 0.4389 2.3324 +14618TIP3 H298478 4.028 5.041 9.527 0.3203 -1.2739 0.1102 +14619TIP3 OH298479 8.004 2.548 10.287 -0.2329 -0.1185 0.4872 +14619TIP3 H198480 8.019 2.510 10.373 0.2336 -0.9679 0.0441 +14619TIP3 H298481 7.930 2.607 10.299 0.9723 1.2059 1.8851 +14620TIP3 OH298482 10.299 1.028 10.580 0.0267 -0.3119 0.0741 +14620TIP3 H198483 10.238 1.090 10.620 0.1429 -0.0840 -0.0961 +14620TIP3 H298484 10.266 1.015 10.491 0.9054 0.7828 -0.4445 +14621TIP3 OH298485 3.181 8.874 12.342 0.0745 -0.2838 0.1509 +14621TIP3 H198486 3.276 8.885 12.344 -0.0170 1.3667 -1.4041 +14621TIP3 H298487 3.150 8.951 12.294 -1.9748 -1.2295 -0.1187 +14622TIP3 OH298488 2.775 4.219 7.835 0.4056 0.4133 0.7248 +14622TIP3 H198489 2.750 4.166 7.759 -0.8961 0.5813 1.0068 +14622TIP3 H298490 2.747 4.307 7.812 1.1944 0.7093 0.8799 +14623TIP3 OH298491 10.786 1.853 9.854 -0.4256 0.3610 -0.5468 +14623TIP3 H198492 10.828 1.785 9.907 0.4095 -0.7615 -2.5403 +14623TIP3 H298493 10.692 1.837 9.864 -0.2578 -0.4897 -0.2595 +14624TIP3 OH298494 4.179 6.910 9.411 0.5882 0.6396 0.0382 +14624TIP3 H198495 4.166 7.005 9.402 -3.0537 0.2991 0.1915 +14624TIP3 H298496 4.130 6.873 9.338 -0.6259 -1.1813 1.7014 +14625TIP3 OH298497 5.295 10.553 10.296 -0.4375 0.6748 -0.0041 +14625TIP3 H198498 5.337 10.503 10.366 -1.6103 -1.7477 -0.9079 +14625TIP3 H298499 5.204 10.562 10.324 -1.0920 -0.9154 -1.4233 +14626TIP3 OH298500 0.345 9.057 13.614 -0.4887 0.2020 -0.6497 +14626TIP3 H198501 0.401 9.094 13.545 0.0400 -0.3473 -0.5272 +14626TIP3 H298502 0.292 8.991 13.568 0.9945 -1.3296 -0.2937 +14627TIP3 OH298503 9.998 0.216 15.341 -0.0629 0.5498 -0.4148 +14627TIP3 H198504 10.062 0.264 15.393 0.6427 0.2665 -0.9963 +14627TIP3 H298505 9.992 0.130 15.382 -2.2440 1.4479 1.3782 +14628TIP3 OH298506 7.241 3.674 10.436 -0.4357 -0.4772 0.2872 +14628TIP3 H198507 7.304 3.646 10.502 -0.6337 1.9602 1.6268 +14628TIP3 H298508 7.293 3.721 10.371 -0.7525 2.0551 1.6900 +14629TIP3 OH298509 3.073 4.378 13.844 -0.7937 0.2103 0.0389 +14629TIP3 H198510 3.132 4.380 13.769 -1.4146 -1.1508 -0.5277 +14629TIP3 H298511 3.128 4.352 13.917 -0.5196 -0.2079 -0.3092 +14630TIP3 OH298512 6.216 4.858 10.008 0.0682 -0.6048 -0.0507 +14630TIP3 H198513 6.279 4.854 9.936 0.1150 -1.5766 0.0265 +14630TIP3 H298514 6.173 4.773 10.006 0.4438 -0.8525 1.4116 +14631TIP3 OH298515 8.406 3.592 10.793 -0.2243 -0.2208 -0.1457 +14631TIP3 H198516 8.370 3.504 10.786 -1.0024 0.0706 0.0744 +14631TIP3 H298517 8.352 3.635 10.859 0.8299 0.0967 0.5399 +14632TIP3 OH298518 11.121 3.995 9.244 0.0157 -0.1446 -0.0272 +14632TIP3 H198519 11.210 4.019 9.270 0.4707 -0.1644 -1.4894 +14632TIP3 H298520 11.130 3.912 9.199 -0.6969 0.0054 -0.4640 +14633TIP3 OH298521 4.104 4.400 9.240 0.3205 -0.3121 -0.4775 +14633TIP3 H198522 4.060 4.353 9.310 -0.6181 -1.2726 -1.6617 +14633TIP3 H298523 4.189 4.425 9.277 -0.4386 -0.0967 1.2240 +14634TIP3 OH298524 5.434 11.315 14.470 0.3552 -0.2333 0.3722 +14634TIP3 H198525 5.447 11.296 14.377 0.6522 0.2496 0.3124 +14634TIP3 H298526 5.505 11.375 14.493 0.8264 -1.0582 1.1455 +14635TIP3 OH298527 4.253 11.421 13.168 0.6063 -0.1002 -0.5623 +14635TIP3 H198528 4.241 11.387 13.079 2.1475 -2.1968 -0.0524 +14635TIP3 H298529 4.172 11.469 13.186 -0.3163 -0.7507 -2.5883 +14636TIP3 OH298530 2.756 11.407 8.466 -0.3471 -0.0416 0.5017 +14636TIP3 H198531 2.822 11.476 8.463 -1.2235 0.8181 0.6696 +14636TIP3 H298532 2.758 11.375 8.556 1.3577 -1.5644 -0.0049 +14637TIP3 OH298533 10.084 11.166 2.873 -0.2343 0.1532 -0.1126 +14637TIP3 H198534 10.058 11.108 2.802 -2.6182 -0.6872 1.3460 +14637TIP3 H298535 10.175 11.141 2.892 -0.3092 -1.1673 -1.3254 +14638TIP3 OH298536 6.777 1.843 13.171 0.7056 -0.1177 -0.3784 +14638TIP3 H198537 6.729 1.842 13.089 2.3502 -0.6002 -1.3782 +14638TIP3 H298538 6.854 1.788 13.155 2.4937 1.9432 0.5829 +14639TIP3 OH298539 6.443 9.000 10.444 0.3112 0.0231 0.4474 +14639TIP3 H198540 6.416 9.089 10.422 -1.6340 -0.3956 0.9361 +14639TIP3 H298541 6.361 8.953 10.458 1.2832 -1.9446 -0.1109 +14640TIP3 OH298542 9.332 4.726 10.630 -0.1110 -0.1975 -0.0105 +14640TIP3 H198543 9.281 4.674 10.567 1.6361 -2.1401 0.0661 +14640TIP3 H298544 9.337 4.813 10.590 -0.1355 -1.0237 -1.9458 +14641TIP3 OH298545 7.960 6.454 10.832 0.4593 0.5643 0.3230 +14641TIP3 H198546 7.988 6.522 10.770 -0.5232 0.4446 -0.2672 +14641TIP3 H298547 7.879 6.419 10.795 -0.0763 0.3830 1.6029 +14642TIP3 OH298548 9.152 5.422 12.502 0.1595 0.3940 -0.8497 +14642TIP3 H198549 9.114 5.425 12.590 -0.5808 1.2923 -1.1904 +14642TIP3 H298550 9.245 5.441 12.516 0.3915 -1.1617 -0.0839 +14643TIP3 OH298551 10.188 10.687 21.889 -0.2730 -0.1203 -0.3549 +14643TIP3 H198552 10.100 10.718 21.909 -0.0343 0.5175 -0.2339 +14643TIP3 H298553 10.189 10.596 21.917 -0.2619 0.4409 1.7075 +14644TIP3 OH298554 1.776 4.139 13.994 0.6264 -0.1124 -0.5933 +14644TIP3 H198555 1.711 4.078 14.028 1.2738 -0.2724 0.3948 +14644TIP3 H298556 1.748 4.156 13.904 -0.3690 -0.7341 -0.4173 +14645TIP3 OH298557 2.615 5.797 10.725 -0.1896 -0.3731 0.0641 +14645TIP3 H198558 2.646 5.883 10.697 -0.6068 -0.4054 -0.5141 +14645TIP3 H298559 2.690 5.739 10.714 -0.4298 -0.4586 -1.3565 +14646TIP3 OH298560 6.182 6.651 10.251 -0.1410 -0.2064 -0.8574 +14646TIP3 H198561 6.088 6.662 10.269 -0.0168 -0.3364 -0.1144 +14646TIP3 H298562 6.201 6.561 10.278 0.0061 -0.4841 -1.8687 +14647TIP3 OH298563 9.863 6.257 12.053 0.3238 -0.3222 0.5987 +14647TIP3 H198564 9.955 6.238 12.071 0.3993 0.0229 0.5756 +14647TIP3 H298565 9.830 6.297 12.133 1.5633 4.6195 -1.0050 +14648TIP3 OH298566 1.218 3.914 8.076 0.1050 0.1185 0.1652 +14648TIP3 H198567 1.145 3.964 8.039 1.0172 0.4529 -1.2627 +14648TIP3 H298568 1.193 3.823 8.063 0.0150 0.2329 -0.5283 +14649TIP3 OH298569 10.770 5.263 9.621 -0.1076 -0.3554 -0.1278 +14649TIP3 H198570 10.823 5.228 9.692 -0.7364 -0.8568 0.1100 +14649TIP3 H298571 10.695 5.203 9.615 -1.0921 0.7985 0.1357 +14650TIP3 OH298572 3.606 10.422 15.269 -0.2845 -0.1404 -0.4159 +14650TIP3 H198573 3.521 10.430 15.226 0.0317 -2.2347 -1.5866 +14650TIP3 H298574 3.587 10.377 15.351 -0.8007 3.2992 1.5517 +14651TIP3 OH298575 8.821 8.385 8.240 -0.3935 -0.0857 -0.0991 +14651TIP3 H198576 8.756 8.316 8.224 -1.5457 0.8829 0.2660 +14651TIP3 H298577 8.903 8.349 8.206 -0.5419 -2.3879 1.7639 +14652TIP3 OH298578 7.840 5.513 11.313 -0.1846 0.0606 0.4211 +14652TIP3 H198579 7.898 5.503 11.388 -0.7145 1.5283 1.0641 +14652TIP3 H298580 7.892 5.485 11.238 1.8249 2.3731 0.8129 +14653TIP3 OH298581 7.232 6.509 22.067 -0.5729 0.3077 -0.0104 +14653TIP3 H198582 7.222 6.446 22.139 1.1791 -0.0975 -0.0971 +14653TIP3 H298583 7.150 6.502 22.018 -1.2383 -0.4054 1.1518 +14654TIP3 OH298584 0.642 9.546 14.085 0.3136 -0.2940 -0.0699 +14654TIP3 H198585 0.703 9.479 14.057 0.7175 -0.0216 0.1424 +14654TIP3 H298586 0.568 9.498 14.123 0.3354 -0.6261 -0.4504 +14655TIP3 OH298587 2.375 4.257 10.045 0.3262 -0.1633 0.0984 +14655TIP3 H198588 2.349 4.194 9.978 0.0719 -0.2708 0.2966 +14655TIP3 H298589 2.359 4.212 10.128 -1.4381 0.7522 0.2907 +14656TIP3 OH298590 0.024 3.980 9.914 0.3001 -0.5521 0.1767 +14656TIP3 H198591 0.109 3.950 9.882 1.3876 0.4542 1.9513 +14656TIP3 H298592 -0.000 4.051 9.854 1.6907 0.4601 0.7467 +14657TIP3 OH298593 1.425 5.959 12.153 -0.4569 0.2729 -0.5478 +14657TIP3 H198594 1.405 6.051 12.138 0.4737 0.5702 -0.0613 +14657TIP3 H298595 1.519 5.958 12.173 -0.8039 -0.5492 1.2778 +14658TIP3 OH298596 7.515 2.050 7.209 0.2417 -0.1745 -0.3954 +14658TIP3 H198597 7.434 2.027 7.255 0.6056 0.2098 0.4665 +14658TIP3 H298598 7.576 1.980 7.232 -0.1882 -1.1609 -2.0756 +14659TIP3 OH298599 9.205 5.243 9.833 0.1065 -0.3190 0.0163 +14659TIP3 H198600 9.252 5.169 9.871 0.3244 0.5281 1.4826 +14659TIP3 H298601 9.112 5.224 9.847 0.1820 -0.0862 0.8678 +14660TIP3 OH298602 9.003 5.579 8.335 -0.5498 0.5988 0.0152 +14660TIP3 H198603 8.993 5.550 8.425 -1.0315 0.1588 -0.1695 +14660TIP3 H298604 9.031 5.500 8.288 -1.7452 0.4367 -0.4721 +14661TIP3 OH298605 1.703 7.631 8.594 0.2400 0.1006 -0.0235 +14661TIP3 H198606 1.678 7.565 8.529 1.9000 -1.0824 0.4848 +14661TIP3 H298607 1.780 7.673 8.557 0.3546 0.3925 0.5480 +14662TIP3 OH298608 2.313 7.627 8.778 -0.2632 0.1228 0.2460 +14662TIP3 H198609 2.220 7.615 8.756 0.1150 0.1159 -1.5567 +14662TIP3 H298610 2.339 7.706 8.729 0.6625 0.1745 0.7931 +14663TIP3 OH298611 11.456 1.999 13.561 0.1081 -0.4271 0.2617 +14663TIP3 H198612 11.413 1.915 13.575 0.4965 -0.8362 -0.9150 +14663TIP3 H298613 11.389 2.054 13.521 -0.2380 -0.0564 1.3061 +14664TIP3 OH298614 2.339 3.111 8.445 -0.0118 0.4684 0.4932 +14664TIP3 H198615 2.433 3.123 8.460 -0.3234 0.7370 2.5378 +14664TIP3 H298616 2.301 3.112 8.532 -1.9240 0.2608 -0.2954 +14665TIP3 OH298617 7.544 0.429 9.791 0.2649 0.1053 -0.0583 +14665TIP3 H198618 7.621 0.381 9.761 -0.0909 -2.3089 2.5144 +14665TIP3 H298619 7.482 0.423 9.718 0.9442 -1.7157 -0.5253 +14666TIP3 OH298620 11.138 10.998 8.540 -0.2265 -0.3475 -0.2474 +14666TIP3 H198621 11.077 11.021 8.470 0.4341 -0.8230 -0.9926 +14666TIP3 H298622 11.188 10.925 8.505 -0.7857 -1.4833 1.2413 +14667TIP3 OH298623 2.339 7.442 8.556 0.6810 0.6825 0.0178 +14667TIP3 H198624 2.422 7.475 8.590 -0.1002 0.6893 2.0311 +14667TIP3 H298625 2.302 7.391 8.627 -1.4926 1.4846 -0.4706 +14668TIP3 OH298626 2.641 6.075 8.133 -0.4617 0.2461 0.3209 +14668TIP3 H198627 2.601 6.092 8.047 0.3689 2.5868 0.3114 +14668TIP3 H298628 2.676 5.987 8.127 -1.2128 0.0269 -1.4307 +14669TIP3 OH298629 7.540 7.822 9.862 -0.4800 -0.1556 0.5524 +14669TIP3 H198630 7.552 7.794 9.772 -0.1412 0.6113 0.3488 +14669TIP3 H298631 7.594 7.901 9.870 0.2995 -0.7829 1.7196 +14670TIP3 OH298632 2.475 8.133 11.446 0.4454 0.3288 0.1765 +14670TIP3 H198633 2.531 8.070 11.400 0.7476 0.0946 0.8394 +14670TIP3 H298634 2.506 8.219 11.417 -0.4442 0.1877 -1.2916 +14671TIP3 OH298635 8.512 10.646 9.500 -0.1754 0.4169 0.0582 +14671TIP3 H198636 8.427 10.689 9.494 -0.4065 -0.1327 -0.6931 +14671TIP3 H298637 8.573 10.717 9.524 -0.8011 0.8540 0.3686 +14672TIP3 OH298638 7.324 10.927 13.350 -0.1781 0.5009 -0.7218 +14672TIP3 H198639 7.292 10.939 13.440 -2.9095 0.1381 -1.5416 +14672TIP3 H298640 7.414 10.897 13.360 0.2797 2.3709 1.8204 +14673TIP3 OH298641 5.439 8.631 14.263 0.0859 0.3285 0.0359 +14673TIP3 H198642 5.500 8.698 14.296 1.5397 -0.2839 -1.2797 +14673TIP3 H298643 5.495 8.569 14.216 -1.5094 -0.5608 -0.7605 +14674TIP3 OH298644 10.069 5.245 11.398 0.3738 0.3186 -0.2966 +14674TIP3 H198645 10.084 5.197 11.316 0.2597 0.2229 -0.2618 +14674TIP3 H298646 10.110 5.330 11.384 0.1357 0.3961 -0.5500 +14675TIP3 OH298647 0.655 5.586 9.958 0.2571 -0.6443 0.5015 +14675TIP3 H198648 0.716 5.610 9.888 -0.2214 -0.1665 0.2418 +14675TIP3 H298649 0.633 5.495 9.940 -0.8521 -0.1619 -0.7330 +14676TIP3 OH298650 5.800 7.236 9.140 0.0790 -0.0791 0.0270 +14676TIP3 H198651 5.842 7.179 9.076 -1.2050 -1.6786 0.5603 +14676TIP3 H298652 5.736 7.285 9.089 -0.0400 -0.3977 -0.1330 +14677TIP3 OH298653 2.683 10.868 12.953 -0.0752 0.4844 0.0953 +14677TIP3 H198654 2.772 10.878 12.986 0.6617 1.8081 -2.0810 +14677TIP3 H298655 2.627 10.872 13.031 1.7548 -0.8004 1.5396 +14678TIP3 OH298656 7.896 10.829 8.751 -0.4136 -0.1209 -0.0720 +14678TIP3 H198657 7.933 10.753 8.796 -0.6576 -0.6708 -0.7798 +14678TIP3 H298658 7.859 10.883 8.821 2.1007 0.7065 0.7307 +14679TIP3 OH298659 1.191 10.094 14.018 -0.4085 0.3701 -0.2109 +14679TIP3 H198660 1.162 10.185 14.025 1.1503 0.9303 -0.5922 +14679TIP3 H298661 1.182 10.058 14.106 2.0008 1.8981 0.7470 +14680TIP3 OH298662 7.099 2.973 8.855 -0.1671 -0.5381 0.1887 +14680TIP3 H198663 7.026 2.912 8.864 -0.2756 -0.4218 0.1060 +14680TIP3 H298664 7.069 3.052 8.899 0.2932 -0.8144 1.0171 +14681TIP3 OH298665 4.867 4.953 11.449 0.3460 0.1160 0.0009 +14681TIP3 H198666 4.934 4.903 11.496 -1.3439 -1.7546 0.5588 +14681TIP3 H298667 4.882 4.933 11.357 0.9223 0.2149 0.0697 +14682TIP3 OH298668 2.901 10.168 10.109 0.2535 -0.1556 0.4299 +14682TIP3 H198669 2.942 10.243 10.152 1.0580 -1.3363 1.8413 +14682TIP3 H298670 2.974 10.110 10.087 -0.2237 0.0558 -1.9069 +14683TIP3 OH298671 6.703 11.566 10.392 -0.5785 0.0882 0.0545 +14683TIP3 H198672 6.634 11.500 10.404 -0.5669 0.0899 0.1308 +14683TIP3 H298673 6.672 11.642 10.441 -1.2643 0.6424 -1.2017 +14684TIP3 OH298674 1.694 3.187 13.075 -0.1675 -0.4090 -0.0942 +14684TIP3 H198675 1.737 3.261 13.118 1.6899 -1.3486 -0.2514 +14684TIP3 H298676 1.694 3.118 13.140 -1.9322 -0.2992 0.0648 +14685TIP3 OH298677 0.877 2.617 13.790 -0.2093 -0.2309 -0.5644 +14685TIP3 H198678 0.954 2.634 13.843 -1.0204 -0.1420 0.6334 +14685TIP3 H298679 0.910 2.573 13.712 0.9935 -0.5488 0.1073 +14686TIP3 OH298680 4.036 8.830 10.188 -0.4294 -0.9003 -0.3797 +14686TIP3 H198681 4.036 8.786 10.273 0.7614 -1.5241 -0.6717 +14686TIP3 H298682 4.104 8.785 10.138 -0.0225 0.4591 -1.1245 +14687TIP3 OH298683 10.721 0.423 9.786 0.1503 -0.0161 -0.2430 +14687TIP3 H198684 10.654 0.460 9.844 -1.2485 -2.5100 -0.1144 +14687TIP3 H298685 10.777 0.372 9.844 -0.0969 -0.9455 -0.7947 +14688TIP3 OH298686 5.893 8.529 10.669 -0.2112 -0.3475 0.2437 +14688TIP3 H198687 5.822 8.466 10.674 -0.4591 -0.0184 0.9973 +14688TIP3 H298688 5.885 8.582 10.748 0.2462 0.3606 -0.1633 +14689TIP3 OH298689 9.567 7.595 11.741 -0.5976 -0.0741 -0.0151 +14689TIP3 H198690 9.503 7.621 11.807 -1.2450 -0.0009 -0.6536 +14689TIP3 H298691 9.514 7.558 11.670 -0.0350 0.9993 -1.0343 +14690TIP3 OH298692 6.529 8.788 14.012 -0.0193 -0.0583 0.4472 +14690TIP3 H198693 6.562 8.752 13.930 -1.0848 -1.1852 0.4869 +14690TIP3 H298694 6.455 8.843 13.986 0.3482 0.5093 0.5708 +14691TIP3 OH298695 6.375 8.593 12.034 0.2932 -0.2479 0.6123 +14691TIP3 H198696 6.457 8.571 11.990 0.1289 -0.8202 0.5868 +14691TIP3 H298697 6.338 8.665 11.982 1.4778 1.0149 1.4579 +14692TIP3 OH298698 1.721 9.133 8.899 -0.2544 0.1759 -0.1724 +14692TIP3 H198699 1.702 9.086 8.980 0.4321 -0.0814 -0.1479 +14692TIP3 H298700 1.792 9.193 8.923 -0.9424 1.0438 -0.2705 +14693TIP3 OH298701 6.717 6.151 8.368 -0.2276 -0.0034 -0.1081 +14693TIP3 H198702 6.769 6.149 8.288 1.1228 0.7757 0.6931 +14693TIP3 H298703 6.684 6.240 8.374 -1.7438 -0.5019 -0.6259 +14694TIP3 OH298704 8.635 6.219 8.205 0.3808 0.3073 0.1286 +14694TIP3 H198705 8.625 6.135 8.160 -1.4147 1.1769 -1.2312 +14694TIP3 H298706 8.690 6.272 8.147 -1.6967 1.3344 -1.0111 +14695TIP3 OH298707 1.930 3.743 12.166 0.5446 0.1472 0.0940 +14695TIP3 H198708 1.854 3.788 12.204 0.7584 0.5171 0.0951 +14695TIP3 H298709 1.992 3.814 12.148 0.3394 0.0131 -1.2199 +14696TIP3 OH298710 1.360 1.017 10.683 -0.2494 0.2664 0.1484 +14696TIP3 H198711 1.444 0.972 10.670 -0.0164 0.9720 -0.9667 +14696TIP3 H298712 1.345 1.063 10.600 -1.1902 1.0609 0.7433 +14697TIP3 OH298713 1.398 10.001 12.062 0.0137 0.2661 -0.2446 +14697TIP3 H198714 1.337 9.958 12.001 -0.0621 -0.0890 0.0728 +14697TIP3 H298715 1.427 10.080 12.016 -0.7284 0.4662 -0.3780 +14698TIP3 OH298716 6.089 11.296 8.049 -1.2280 -0.5957 -0.6154 +14698TIP3 H198717 6.102 11.221 7.990 -2.5143 -0.5496 -1.0018 +14698TIP3 H298718 6.026 11.351 8.003 -2.5542 -0.7391 0.9572 +14699TIP3 OH298719 10.928 2.958 10.291 0.2060 -0.6693 -0.1655 +14699TIP3 H198720 11.011 2.985 10.254 0.2045 0.5321 0.6477 +14699TIP3 H298721 10.868 2.952 10.216 0.1412 1.8940 -0.4106 +14700TIP3 OH298722 5.488 2.878 13.575 0.0247 -0.1180 -0.0042 +14700TIP3 H198723 5.507 2.882 13.481 -0.1174 1.5781 -0.0024 +14700TIP3 H298724 5.452 2.964 13.595 -0.9374 -0.8158 1.4142 +14701TIP3 OH298725 4.110 6.059 15.096 0.3828 -0.4495 -0.0916 +14701TIP3 H198726 4.129 5.996 15.026 0.2195 -1.1071 0.4395 +14701TIP3 H298727 4.194 6.099 15.117 0.4232 -0.2176 -0.6911 +14702TIP3 OH298728 0.720 3.512 11.367 0.3236 0.3770 -0.0923 +14702TIP3 H198729 0.794 3.464 11.330 0.0767 -0.0122 -0.0965 +14702TIP3 H298730 0.719 3.488 11.460 0.0229 0.1290 -0.1541 +14703TIP3 OH298731 2.373 6.232 14.141 0.3576 0.1006 -0.3983 +14703TIP3 H198732 2.466 6.209 14.137 -0.1896 -2.4288 -0.4202 +14703TIP3 H298733 2.327 6.148 14.133 -1.9692 1.3630 -1.4351 +14704TIP3 OH298734 4.554 3.208 13.601 0.4415 -0.3156 -0.2669 +14704TIP3 H198735 4.596 3.122 13.598 1.2824 -0.0020 1.2952 +14704TIP3 H298736 4.619 3.268 13.565 1.1766 0.0851 1.6040 +14705TIP3 OH298737 6.250 3.332 10.379 0.0781 0.1267 -0.0251 +14705TIP3 H198738 6.177 3.385 10.347 0.6322 1.6104 1.0931 +14705TIP3 H298739 6.326 3.388 10.370 1.2392 -1.5694 -1.6406 +14706TIP3 OH298740 0.344 1.739 11.871 0.5098 0.1156 0.8792 +14706TIP3 H198741 0.355 1.738 11.776 2.9762 0.1242 1.1170 +14706TIP3 H298742 0.414 1.795 11.904 -0.5378 0.4545 2.7112 +14707TIP3 OH298743 4.447 2.031 10.913 0.6723 -0.2134 -0.0690 +14707TIP3 H198744 4.507 2.041 10.839 0.3660 -0.9244 -0.4223 +14707TIP3 H298745 4.397 2.112 10.914 0.2295 -0.4551 -1.0547 +14708TIP3 OH298746 6.545 11.300 11.500 -0.1190 0.0180 -0.1063 +14708TIP3 H198747 6.493 11.378 11.518 0.0908 0.6376 -1.9380 +14708TIP3 H298748 6.559 11.259 11.585 -0.9603 1.5191 0.7801 +14709TIP3 OH298749 0.629 6.640 12.495 0.1349 -0.3893 -0.2560 +14709TIP3 H198750 0.719 6.609 12.485 0.3641 -0.7532 2.2333 +14709TIP3 H298751 0.638 6.732 12.520 -0.2272 -0.2790 -0.5150 +14710TIP3 OH298752 1.031 4.585 13.875 0.4254 -0.5530 -0.3437 +14710TIP3 H198753 0.963 4.585 13.942 0.7689 -0.4507 0.0086 +14710TIP3 H298754 0.983 4.584 13.792 0.0022 -1.0586 -0.0969 +14711TIP3 OH298755 8.386 8.219 7.308 -0.0166 -0.2704 0.4081 +14711TIP3 H198756 8.360 8.295 7.257 0.6910 0.0006 0.4507 +14711TIP3 H298757 8.325 8.150 7.280 -0.2299 0.1232 -0.1169 +14712TIP3 OH298758 2.595 11.538 14.039 0.8168 0.2852 -0.3539 +14712TIP3 H198759 2.637 11.624 14.049 1.4025 0.0369 -0.5850 +14712TIP3 H298760 2.530 11.534 14.109 -1.0842 1.9633 -1.9044 +14713TIP3 OH298761 9.419 2.639 13.790 0.4381 0.0703 0.2992 +14713TIP3 H198762 9.386 2.564 13.839 1.7445 -0.7216 0.0018 +14713TIP3 H298763 9.513 2.624 13.782 1.0508 2.5679 1.6498 +14714TIP3 OH298764 4.220 8.723 8.350 -0.1294 -0.2078 0.3533 +14714TIP3 H198765 4.174 8.655 8.399 -0.8350 -0.8826 -1.1548 +14714TIP3 H298766 4.155 8.755 8.287 0.9999 -0.1075 -0.8210 +14715TIP3 OH298767 11.182 11.043 9.822 -0.1568 0.0419 -0.1475 +14715TIP3 H198768 11.241 11.083 9.758 -0.1908 -0.8684 -0.7678 +14715TIP3 H298769 11.202 11.088 9.904 -0.1861 1.2913 -0.8129 +14716TIP3 OH298770 10.768 8.005 15.032 -0.0133 -0.5638 0.1664 +14716TIP3 H198771 10.779 7.986 15.125 1.2923 0.2323 0.1911 +14716TIP3 H298772 10.714 8.084 15.030 -0.7598 -1.0571 0.2049 +14717TIP3 OH298773 3.319 9.635 11.366 0.1787 -0.3148 -0.8754 +14717TIP3 H198774 3.284 9.721 11.389 1.1205 -0.5001 1.6076 +14717TIP3 H298775 3.249 9.593 11.316 -0.9697 1.2676 -0.6809 +14718TIP3 OH298776 6.061 5.511 12.893 0.1601 0.6321 -0.0821 +14718TIP3 H198777 6.061 5.572 12.819 -0.5898 1.8298 0.8668 +14718TIP3 H298778 5.971 5.479 12.898 0.8985 -2.1356 -1.7390 +14719TIP3 OH298779 8.955 0.204 10.038 0.1962 -0.0441 0.6374 +14719TIP3 H198780 8.876 0.230 9.991 1.5966 -2.3845 -3.5309 +14719TIP3 H298781 8.990 0.286 10.072 -2.6500 1.3837 0.4643 +14720TIP3 OH298782 8.017 3.497 9.692 0.2588 -0.1127 -0.1386 +14720TIP3 H198783 8.095 3.451 9.662 -0.3540 -1.1622 -0.1764 +14720TIP3 H298784 8.008 3.571 9.631 -0.7393 -1.9729 -2.4036 +14721TIP3 OH298785 7.352 6.693 12.275 -0.0985 -0.1661 0.1909 +14721TIP3 H198786 7.275 6.741 12.245 -0.3482 -0.3912 0.4695 +14721TIP3 H298787 7.424 6.755 12.265 -0.3385 0.0948 0.0699 +14722TIP3 OH298788 0.266 8.021 13.807 0.0876 -0.4268 0.4564 +14722TIP3 H198789 0.278 7.929 13.786 -1.7078 -0.4792 -0.5562 +14722TIP3 H298790 0.201 8.021 13.878 1.1145 0.0407 1.4430 +14723TIP3 OH298791 5.058 11.020 11.852 0.6673 -0.5331 -0.1930 +14723TIP3 H198792 5.056 10.983 11.940 1.2188 1.1469 0.5784 +14723TIP3 H298793 5.143 10.994 11.817 -0.2065 -2.6019 -0.9248 +14724TIP3 OH298794 3.454 9.897 7.858 0.2531 -0.0321 -0.4611 +14724TIP3 H198795 3.534 9.927 7.901 1.2390 -0.9019 -1.6445 +14724TIP3 H298796 3.470 9.804 7.839 -1.1229 -0.2758 -0.5417 +14725TIP3 OH298797 5.433 0.990 11.919 -0.0851 0.0887 0.1790 +14725TIP3 H198798 5.492 0.930 11.964 -0.1729 2.2322 3.4585 +14725TIP3 H298799 5.347 0.947 11.923 0.1300 -0.2653 1.0856 +14726TIP3 OH298800 1.437 2.958 7.685 0.0136 -0.2391 -0.3177 +14726TIP3 H198801 1.354 2.934 7.645 0.7501 -1.8443 -0.9925 +14726TIP3 H298802 1.483 2.874 7.696 1.7148 0.6507 -0.3847 +14727TIP3 OH298803 5.126 7.459 9.157 -0.1867 0.3462 0.2572 +14727TIP3 H198804 5.149 7.527 9.220 -0.6624 1.0831 -0.3416 +14727TIP3 H298805 5.193 7.392 9.168 0.4262 1.0210 0.7046 +14728TIP3 OH298806 1.227 8.717 8.819 -0.0711 0.4020 0.3693 +14728TIP3 H198807 1.232 8.622 8.820 -0.8041 0.1571 -3.4694 +14728TIP3 H298808 1.316 8.746 8.801 0.1190 0.4709 1.3655 +14729TIP3 OH298809 2.377 5.641 9.933 0.3541 0.3778 0.0907 +14729TIP3 H198810 2.361 5.698 10.009 -0.0912 0.2889 0.0683 +14729TIP3 H298811 2.467 5.659 9.908 0.6347 0.1222 0.8862 +14730TIP3 OH298812 2.947 10.686 12.956 0.3364 -0.1836 0.1031 +14730TIP3 H198813 3.019 10.723 12.905 0.6479 0.1045 0.7307 +14730TIP3 H298814 2.948 10.735 13.038 0.2902 -1.1011 0.6706 +14731TIP3 OH298815 3.039 4.314 7.817 -0.1771 -0.3599 0.3310 +14731TIP3 H198816 2.956 4.268 7.826 -0.8193 0.3478 -1.5656 +14731TIP3 H298817 3.026 4.398 7.862 0.4290 -1.2736 2.3058 +14732TIP3 OH298818 9.139 5.909 12.640 -0.3901 -0.2830 -0.0783 +14732TIP3 H198819 9.043 5.912 12.633 -0.4139 1.5520 0.4629 +14732TIP3 H298820 9.155 5.914 12.734 0.2453 1.2426 -0.2454 +14733TIP3 OH298821 1.376 3.526 8.268 0.1775 -0.7925 -0.1713 +14733TIP3 H198822 1.434 3.559 8.336 1.0700 -0.9286 -0.8520 +14733TIP3 H298823 1.378 3.431 8.278 0.7289 -0.8470 -0.7008 +14734TIP3 OH298824 7.868 5.081 14.756 0.8220 0.4535 0.1542 +14734TIP3 H198825 7.937 5.045 14.811 1.8663 0.7498 -0.9309 +14734TIP3 H298826 7.909 5.094 14.670 -0.6915 0.2285 -0.6403 +14735TIP3 OH298827 5.452 1.222 9.644 -0.6058 -0.2018 -0.0326 +14735TIP3 H198828 5.475 1.236 9.736 0.1125 -0.9547 -0.0815 +14735TIP3 H298829 5.536 1.225 9.598 -0.9870 0.4291 -0.7030 +14736TIP3 OH298830 9.715 4.346 11.487 -0.0082 0.3732 -0.0621 +14736TIP3 H198831 9.644 4.351 11.551 0.4082 1.1151 0.3588 +14736TIP3 H298832 9.711 4.429 11.440 0.6718 0.4879 0.0704 +14737TIP3 OH298833 0.469 3.974 9.168 -0.0552 0.6979 -0.0692 +14737TIP3 H198834 0.544 3.917 9.154 -0.1516 0.8509 -1.2553 +14737TIP3 H298835 0.493 4.027 9.245 0.4068 -0.2880 0.4831 +14738TIP3 OH298836 1.769 11.374 8.851 0.4146 -0.4599 -0.1393 +14738TIP3 H198837 1.744 11.302 8.909 1.7569 -0.3116 0.6742 +14738TIP3 H298838 1.688 11.423 8.838 -0.2332 -1.3617 0.3886 +14739TIP3 OH298839 3.249 7.461 14.482 0.5281 0.7077 0.1907 +14739TIP3 H198840 3.308 7.463 14.407 -1.1849 -2.8873 -1.4908 +14739TIP3 H298841 3.186 7.531 14.464 0.2813 0.0704 -1.6337 +14740TIP3 OH298842 10.739 2.476 10.075 0.3123 -0.2461 -0.0784 +14740TIP3 H198843 10.801 2.542 10.106 -0.8552 0.6055 0.5071 +14740TIP3 H298844 10.667 2.479 10.138 -0.6466 -0.7282 -1.1170 +14741TIP3 OH298845 8.127 0.533 13.651 -0.2457 0.2587 0.1548 +14741TIP3 H198846 8.143 0.444 13.683 -1.7113 -0.3578 -0.7141 +14741TIP3 H298847 8.189 0.587 13.699 1.9583 -1.4661 -0.5709 +14742TIP3 OH298848 2.743 1.912 9.171 -0.1394 -0.5949 -0.2207 +14742TIP3 H198849 2.838 1.898 9.169 -0.2909 -1.8709 -2.7187 +14742TIP3 H298850 2.732 2.007 9.167 1.0622 -0.4873 -1.7307 +14743TIP3 OH298851 0.523 9.141 8.591 0.0354 -0.7378 0.0880 +14743TIP3 H198852 0.522 9.205 8.662 -2.6493 0.2417 -0.7230 +14743TIP3 H298853 0.471 9.067 8.624 0.2275 -1.0313 -0.2542 +14744TIP3 OH298854 11.460 6.391 7.627 0.4886 -0.1694 -0.7384 +14744TIP3 H198855 11.481 6.484 7.615 0.6209 0.0057 0.6728 +14744TIP3 H298856 11.364 6.390 7.634 0.5811 0.0864 0.8242 +14745TIP3 OH298857 4.955 3.101 10.815 -0.1622 0.4001 -0.4066 +14745TIP3 H198858 4.978 3.057 10.897 1.6111 2.1756 0.1206 +14745TIP3 H298859 5.022 3.169 10.805 -0.7532 0.6903 -2.9789 +14746TIP3 OH298860 1.213 0.296 9.461 -0.0108 -0.2546 -0.1522 +14746TIP3 H198861 1.173 0.249 9.535 1.0067 0.6483 1.0178 +14746TIP3 H298862 1.250 0.375 9.500 -1.4454 1.4334 -2.0335 +14747TIP3 OH298863 8.751 7.260 10.318 0.0047 0.4341 0.7239 +14747TIP3 H198864 8.668 7.301 10.340 -0.6276 0.2326 -1.1243 +14747TIP3 H298865 8.788 7.233 10.403 -0.9979 2.0197 1.7078 +14748TIP3 OH298866 11.460 5.344 12.357 0.3394 -0.3597 -0.1847 +14748TIP3 H198867 11.544 5.298 12.353 0.9769 0.8316 -0.8764 +14748TIP3 H298868 11.405 5.287 12.411 2.2154 -0.1979 2.0831 +14749TIP3 OH298869 1.382 4.980 7.764 0.6456 0.0874 0.2259 +14749TIP3 H198870 1.339 4.987 7.849 -0.6658 0.7194 -0.4590 +14749TIP3 H298871 1.369 5.065 7.723 2.0466 0.0912 -0.2693 +14750TIP3 OH298872 7.252 8.978 11.766 0.7056 -0.3323 -0.0515 +14750TIP3 H198873 7.237 9.070 11.746 0.7743 -0.4630 -0.7355 +14750TIP3 H298874 7.245 8.934 11.681 -2.2403 -1.3450 0.5963 +14751TIP3 OH298875 6.165 0.923 12.836 0.0748 -0.5989 -0.3863 +14751TIP3 H198876 6.163 1.012 12.871 -0.6502 -0.4003 -0.8905 +14751TIP3 H298877 6.181 0.935 12.742 0.1313 -1.0088 -0.4295 +14752TIP3 OH298878 10.820 9.028 13.151 0.2095 -0.0028 -0.7253 +14752TIP3 H198879 10.754 9.085 13.190 0.8176 1.1591 -1.3148 +14752TIP3 H298880 10.903 9.074 13.166 1.2085 -2.3384 1.7273 +14753TIP3 OH298881 1.268 5.228 13.079 -0.2481 -0.2004 0.2826 +14753TIP3 H198882 1.360 5.207 13.098 -0.0210 0.7032 0.2449 +14753TIP3 H298883 1.261 5.322 13.099 -0.8162 0.0521 -1.0046 +14754TIP3 OH298884 4.677 2.714 12.651 -0.0775 0.1262 -0.0481 +14754TIP3 H198885 4.733 2.684 12.579 0.9724 -1.0570 1.2061 +14754TIP3 H298886 4.589 2.714 12.613 0.5385 0.3881 -1.5817 +14755TIP3 OH298887 0.233 9.063 14.128 0.5774 -0.2599 0.5715 +14755TIP3 H198888 0.212 9.095 14.040 -0.8447 -1.3110 0.4871 +14755TIP3 H298889 0.301 8.998 14.115 -0.2412 -1.0450 0.1202 +14756TIP3 OH298890 10.606 5.070 11.989 -0.4084 -0.1530 0.1103 +14756TIP3 H198891 10.525 5.083 11.939 -0.6466 -1.3701 0.1542 +14756TIP3 H298892 10.672 5.051 11.922 -0.7712 -1.9931 0.2428 +14757TIP3 OH298893 8.311 8.944 15.388 -0.0251 0.0917 -0.0275 +14757TIP3 H198894 8.256 8.881 15.434 -0.7576 -0.5565 -1.6796 +14757TIP3 H298895 8.251 9.013 15.362 0.1295 -0.1053 -0.9481 +14758TIP3 OH298896 8.890 11.205 11.651 -0.2671 -0.4740 -0.0920 +14758TIP3 H198897 8.921 11.244 11.569 0.6374 -1.2476 -0.1323 +14758TIP3 H298898 8.955 11.231 11.716 -0.5710 -0.5039 0.2253 +14759TIP3 OH298899 6.859 1.573 8.772 -0.0671 0.2313 0.7185 +14759TIP3 H198900 6.786 1.599 8.715 0.8692 -1.2054 -1.2517 +14759TIP3 H298901 6.827 1.494 8.816 0.7009 -1.2833 -1.2648 +14760TIP3 OH298902 7.059 10.273 8.684 -0.1881 0.8424 -0.0462 +14760TIP3 H198903 7.049 10.312 8.771 0.0114 -0.4750 0.5931 +14760TIP3 H298904 7.046 10.346 8.623 -2.6372 1.4002 1.0094 +14761TIP3 OH298905 9.263 6.483 9.785 0.8847 -0.3267 0.1050 +14761TIP3 H198906 9.219 6.568 9.795 1.4485 0.1880 -1.5097 +14761TIP3 H298907 9.197 6.426 9.744 0.1020 -1.0753 2.2710 +14762TIP3 OH298908 9.444 3.891 8.221 -0.1338 -0.6848 0.2345 +14762TIP3 H198909 9.399 3.810 8.245 0.6058 -0.4009 2.9288 +14762TIP3 H298910 9.395 3.959 8.267 1.0336 0.0275 0.4386 +14763TIP3 OH298911 8.635 9.408 14.287 0.5104 0.3437 -0.3021 +14763TIP3 H198912 8.691 9.464 14.233 0.7798 -0.6607 -1.0884 +14763TIP3 H298913 8.636 9.323 14.243 1.3784 -0.7374 1.7066 +14764TIP3 OH298914 7.437 10.998 10.645 -0.3242 0.3405 -0.0280 +14764TIP3 H198915 7.449 10.914 10.688 0.6914 1.3421 1.7394 +14764TIP3 H298916 7.465 11.063 10.709 0.1361 1.9893 -1.7884 +14765TIP3 OH298917 6.985 0.806 11.194 -0.1211 -0.3842 -0.2132 +14765TIP3 H198918 6.983 0.872 11.263 1.4643 -0.4206 -0.0968 +14765TIP3 H298919 6.995 0.723 11.240 -1.4948 -0.6724 -0.3909 +14766TIP3 OH298920 3.444 9.925 8.163 -0.3394 -0.3397 -0.0859 +14766TIP3 H198921 3.422 9.985 8.091 0.4218 0.8367 0.6325 +14766TIP3 H298922 3.359 9.895 8.194 -0.7254 -0.0121 -0.7754 +14767TIP3 OH298923 0.577 2.928 10.044 0.6282 0.0366 -0.6684 +14767TIP3 H198924 0.559 2.984 10.120 -0.0627 0.4957 -1.1463 +14767TIP3 H298925 0.491 2.890 10.023 0.8931 -0.3842 -0.9836 +14768TIP3 OH298926 2.770 6.220 14.493 0.0269 0.0223 -0.0023 +14768TIP3 H198927 2.823 6.141 14.502 -0.9223 -0.5490 0.8300 +14768TIP3 H298928 2.747 6.243 14.583 1.3796 2.0405 -0.1191 +14769TIP3 OH298929 7.071 3.896 10.570 0.1159 0.6806 -0.2464 +14769TIP3 H198930 7.129 3.820 10.566 -0.5770 0.1387 -0.2894 +14769TIP3 H298931 6.988 3.861 10.602 -0.6786 1.1184 -1.7120 +14770TIP3 OH298932 10.712 6.305 8.477 -0.0118 -0.5646 0.5815 +14770TIP3 H198933 10.714 6.401 8.471 -1.6036 -0.4504 1.1640 +14770TIP3 H298934 10.688 6.288 8.568 -0.8739 -1.4728 0.2007 +14771TIP3 OH298935 10.862 7.186 7.693 -0.3310 -0.3165 -0.0564 +14771TIP3 H198936 10.805 7.229 7.629 1.0394 0.9717 -0.4445 +14771TIP3 H298937 10.948 7.226 7.681 0.3938 -1.3387 1.3654 +14772TIP3 OH298938 5.344 8.506 11.518 0.2280 -0.1017 -0.8865 +14772TIP3 H198939 5.338 8.542 11.430 2.2819 2.6139 -0.0804 +14772TIP3 H298940 5.434 8.475 11.525 0.4662 0.7887 0.5473 +14773TIP3 OH298941 9.297 9.252 9.585 0.1165 0.4401 0.2854 +14773TIP3 H198942 9.238 9.280 9.516 0.6333 1.5594 0.2791 +14773TIP3 H298943 9.349 9.330 9.605 0.2759 0.0039 1.6250 +14774TIP3 OH298944 9.177 6.354 9.285 -0.3692 -0.2187 0.0613 +14774TIP3 H198945 9.213 6.293 9.221 0.0138 -0.2184 0.2751 +14774TIP3 H298946 9.098 6.311 9.317 -1.2345 0.3081 -1.2793 +14775TIP3 OH298947 11.003 7.399 10.338 -0.3073 -0.4975 0.2319 +14775TIP3 H198948 10.938 7.405 10.268 0.4811 -1.5682 -0.6106 +14775TIP3 H298949 10.951 7.381 10.417 -1.1241 -0.1665 -0.2108 +14776TIP3 OH298950 11.317 3.518 15.047 0.2048 -0.2877 0.1671 +14776TIP3 H198951 11.402 3.477 15.031 -0.6181 -2.4026 0.8414 +14776TIP3 H298952 11.288 3.548 14.961 0.1090 -2.7343 -0.7245 +14777TIP3 OH298953 5.007 5.042 9.885 0.4802 -0.2339 -0.2139 +14777TIP3 H198954 4.962 5.033 9.801 0.5882 -1.6629 -0.1288 +14777TIP3 H298955 5.099 5.056 9.861 0.2973 0.8898 -0.3421 +14778TIP3 OH298956 5.333 3.836 9.229 0.6028 -0.3056 -0.2048 +14778TIP3 H198957 5.392 3.761 9.235 1.1620 0.1805 0.6984 +14778TIP3 H298958 5.263 3.817 9.292 0.2991 -0.4539 -0.5886 +14779TIP3 OH298959 8.331 6.910 9.973 -0.3235 -0.3420 -0.3012 +14779TIP3 H198960 8.414 6.865 9.955 -0.7286 -1.9261 1.4184 +14779TIP3 H298961 8.352 6.970 10.045 -0.6238 -0.6551 0.0531 +14780TIP3 OH298962 10.469 8.417 7.783 0.4743 0.0050 0.6255 +14780TIP3 H198963 10.525 8.487 7.750 0.3867 -0.3815 -0.3772 +14780TIP3 H298964 10.392 8.418 7.725 -0.4345 0.3320 1.7932 +14781TIP3 OH298965 7.652 1.267 8.249 -0.0410 0.1597 -0.8737 +14781TIP3 H198966 7.613 1.240 8.332 -0.6817 0.8175 -0.9441 +14781TIP3 H298967 7.636 1.193 8.190 -0.2259 -0.0147 -0.6068 +14782TIP3 OH298968 4.444 4.381 9.597 -0.1801 -0.5972 -0.8372 +14782TIP3 H198969 4.431 4.396 9.504 0.4547 1.2077 -0.6773 +14782TIP3 H298970 4.532 4.414 9.615 0.2904 -2.2999 0.1344 +14783TIP3 OH298971 0.759 2.295 8.842 0.1070 0.6969 0.2737 +14783TIP3 H198972 0.664 2.281 8.845 -0.2510 2.0018 -2.2162 +14783TIP3 H298973 0.774 2.368 8.902 -0.1955 -0.4226 1.7795 +14784TIP3 OH298974 11.175 10.250 12.947 -0.3419 -0.7345 -0.3979 +14784TIP3 H198975 11.152 10.319 13.009 -1.7936 -1.7396 0.2282 +14784TIP3 H298976 11.270 10.259 12.936 -0.2747 0.3815 0.8255 +14785TIP3 OH298977 11.138 11.357 11.656 -0.2262 0.1218 -0.5172 +14785TIP3 H198978 11.167 11.441 11.621 2.7547 -0.5602 0.0544 +14785TIP3 H298979 11.135 11.299 11.579 2.4203 -0.3634 -0.3606 +14786TIP3 OH298980 8.233 2.934 12.856 0.1290 -0.2507 0.2086 +14786TIP3 H198981 8.309 2.939 12.798 0.3530 0.4089 0.5508 +14786TIP3 H298982 8.269 2.908 12.941 0.0629 0.6843 0.5292 +14787TIP3 OH298983 9.080 2.954 8.813 0.3765 0.0596 -0.1069 +14787TIP3 H198984 9.055 3.046 8.817 -2.9731 -0.6725 -1.0255 +14787TIP3 H298985 9.116 2.935 8.900 -1.8592 1.5482 1.2489 +14788TIP3 OH298986 6.754 7.249 10.289 0.0899 0.9165 0.3900 +14788TIP3 H198987 6.843 7.283 10.278 0.7115 -0.9260 -0.7551 +14788TIP3 H298988 6.736 7.260 10.383 1.6133 1.1485 0.6831 +14789TIP3 OH298989 6.070 5.545 10.319 0.9899 -0.4484 0.5484 +14789TIP3 H198990 6.131 5.506 10.257 1.2141 0.3652 0.2411 +14789TIP3 H298991 5.987 5.550 10.271 1.3424 0.8669 0.0173 +14790TIP3 OH298992 2.135 4.734 8.042 -0.1804 0.2211 0.4885 +14790TIP3 H198993 2.158 4.736 7.949 0.9971 2.4539 0.7359 +14790TIP3 H298994 2.211 4.773 8.085 0.1987 -2.6507 2.6478 +14791TIP3 OH298995 8.329 8.952 8.012 0.1035 -0.0752 0.6962 +14791TIP3 H198996 8.260 9.016 7.998 -0.8720 -1.2881 -0.2660 +14791TIP3 H298997 8.394 8.971 7.945 -0.1356 -0.0195 0.4804 +14792TIP3 OH298998 6.886 8.934 12.218 -0.0123 0.5663 -0.1424 +14792TIP3 H198999 6.947 8.887 12.275 1.0393 0.8373 -1.0020 +14792TIP3 H299000 6.820 8.869 12.196 -1.6958 1.0169 3.0494 +14793TIP3 OH299001 11.059 6.751 7.958 -0.0299 0.1929 0.3720 +14793TIP3 H199002 11.050 6.660 7.929 2.5922 0.2553 -0.8748 +14793TIP3 H299003 11.021 6.802 7.887 -0.4638 0.1306 0.5536 +14794TIP3 OH299004 3.823 2.144 11.053 0.2764 -0.7516 0.0785 +14794TIP3 H199005 3.762 2.119 10.983 0.6474 -2.6230 0.3769 +14794TIP3 H299006 3.877 2.213 11.014 -1.5305 0.4634 -0.4230 +14795TIP3 OH299007 5.148 6.983 10.270 0.3882 0.0159 0.2455 +14795TIP3 H199008 5.205 7.039 10.322 0.7912 -0.1967 0.0434 +14795TIP3 H299009 5.081 6.953 10.331 -1.5331 2.9520 -0.2557 +14796TIP3 OH299010 9.469 4.900 8.036 0.1318 0.1860 0.3874 +14796TIP3 H199011 9.437 4.990 8.042 -1.8331 -0.4096 -0.5129 +14796TIP3 H299012 9.536 4.903 7.969 -0.9050 0.7533 -0.6626 +14797TIP3 OH299013 2.362 3.636 11.415 0.0495 0.2772 -0.8273 +14797TIP3 H199014 2.450 3.670 11.398 1.1085 -2.0641 -0.4007 +14797TIP3 H299015 2.350 3.646 11.510 -0.6797 1.6936 -1.0419 +14798TIP3 OH299016 2.328 7.584 11.152 -0.5176 -0.0634 -0.3323 +14798TIP3 H199017 2.361 7.496 11.135 -0.0182 0.2996 -1.2634 +14798TIP3 H299018 2.276 7.574 11.232 -1.2421 -1.3913 -0.9288 +14799TIP3 OH299019 6.075 5.123 12.018 0.1662 -0.2617 -0.5260 +14799TIP3 H199020 6.124 5.105 12.098 0.9318 0.1604 -0.8837 +14799TIP3 H299021 6.135 5.174 11.964 -0.0437 -1.2305 -1.7147 +14800TIP3 OH299022 10.341 1.574 15.557 0.4402 0.3476 0.6033 +14800TIP3 H199023 10.423 1.527 15.542 0.1693 -0.0768 0.4094 +14800TIP3 H299024 10.301 1.528 15.631 0.5101 0.7331 0.8812 +14801TIP3 OH299025 3.081 5.145 10.303 -0.5003 -0.2514 -0.5770 +14801TIP3 H199026 3.057 5.075 10.364 -0.2232 -0.5730 -0.8367 +14801TIP3 H299027 3.177 5.150 10.309 -0.3570 -1.0931 -1.8608 +14802TIP3 OH299028 4.328 9.755 13.299 0.4505 0.1255 0.3865 +14802TIP3 H199029 4.284 9.670 13.298 1.6863 -0.6402 2.7803 +14802TIP3 H299030 4.309 9.791 13.386 1.5243 1.4163 0.1194 +14803TIP3 OH299031 6.985 8.969 7.485 0.0743 -0.0519 0.2211 +14803TIP3 H199032 6.961 8.877 7.469 -0.3482 0.2805 -1.1463 +14803TIP3 H299033 6.904 9.018 7.474 0.7705 0.7651 -1.6858 +14804TIP3 OH299034 9.966 8.068 11.420 0.3282 0.5455 0.3347 +14804TIP3 H199035 9.941 8.132 11.487 -0.9141 0.9380 -0.4574 +14804TIP3 H299036 10.011 7.999 11.468 1.4133 1.8362 1.2716 +14805TIP3 OH299037 6.128 8.016 9.272 -0.0990 -0.4225 -0.4094 +14805TIP3 H199038 6.214 8.015 9.315 0.3857 0.2060 -1.3319 +14805TIP3 H299039 6.138 7.960 9.196 -0.3867 -0.0224 -0.7476 +14806TIP3 OH299040 10.749 7.653 12.626 -0.3181 0.2162 -0.0755 +14806TIP3 H199041 10.795 7.708 12.563 -0.5366 1.5801 0.9082 +14806TIP3 H299042 10.659 7.688 12.627 -0.7827 -0.9284 -0.2933 +14807TIP3 OH299043 9.659 5.565 10.739 -0.4486 -0.1027 -0.3892 +14807TIP3 H199044 9.624 5.484 10.777 2.2805 -0.7982 0.8626 +14807TIP3 H299045 9.683 5.540 10.650 -1.1515 -0.1785 -0.5675 +14808TIP3 OH299046 1.655 0.894 9.879 0.1090 0.0720 -0.1572 +14808TIP3 H199047 1.606 0.875 9.799 1.2869 -2.6668 -0.3227 +14808TIP3 H299048 1.602 0.856 9.949 1.1663 -1.5146 -0.1728 +14809TIP3 OH299049 3.908 8.994 14.355 -0.3842 0.1358 0.2902 +14809TIP3 H199050 3.891 8.985 14.261 1.2156 0.5034 -0.0586 +14809TIP3 H299051 4.000 8.971 14.365 0.1346 2.4219 1.3941 +14810TIP3 OH299052 10.362 8.768 8.843 0.0163 -0.2201 0.0572 +14810TIP3 H199053 10.318 8.830 8.785 0.3083 0.5403 0.6398 +14810TIP3 H299054 10.444 8.810 8.866 -0.9887 0.4941 2.7141 +14811TIP3 OH299055 4.627 1.977 9.106 0.6067 -0.1097 0.1636 +14811TIP3 H199056 4.611 1.995 9.198 0.9209 2.6455 -0.2437 +14811TIP3 H299057 4.706 2.027 9.085 0.8973 -1.1660 -1.4924 +14812TIP3 OH299058 1.183 2.668 11.740 0.5081 0.5583 -0.6286 +14812TIP3 H199059 1.235 2.702 11.813 0.5759 0.0135 -0.4162 +14812TIP3 H299060 1.194 2.732 11.670 2.2847 -0.0337 -0.9444 +14813TIP3 OH299061 5.110 2.542 9.249 -0.4245 -0.2093 0.1165 +14813TIP3 H199062 5.141 2.575 9.333 -0.3443 -0.3353 0.1369 +14813TIP3 H299063 5.122 2.447 9.255 0.5951 -0.1286 -0.4407 +14814TIP3 OH299064 10.125 4.421 8.167 -0.5062 0.1050 -0.0740 +14814TIP3 H199065 10.045 4.441 8.118 -1.4640 0.7562 1.6550 +14814TIP3 H299066 10.162 4.345 8.122 -2.0366 -0.1414 -1.0033 +14815TIP3 OH299067 4.765 6.212 12.726 0.5904 0.4886 -0.1192 +14815TIP3 H199068 4.678 6.218 12.763 0.9774 -0.1422 0.9228 +14815TIP3 H299069 4.763 6.270 12.650 -1.4431 -1.2622 -1.5128 +14816TIP3 OH299070 10.831 6.391 10.100 -0.0517 0.0343 0.2088 +14816TIP3 H199071 10.811 6.399 10.193 -2.5491 -0.5126 -0.2052 +14816TIP3 H299072 10.851 6.480 10.071 1.4389 0.1067 1.3586 +14817TIP3 OH299073 -0.020 6.974 9.209 0.0867 0.5725 -0.4829 +14817TIP3 H199074 -0.007 6.879 9.197 -1.2311 0.3448 -0.2019 +14817TIP3 H299075 0.036 7.013 9.142 0.7789 -0.3938 -0.5021 +14818TIP3 OH299076 9.319 6.020 13.338 0.1666 0.2970 0.2063 +14818TIP3 H199077 9.258 6.017 13.265 1.7157 -1.3244 -1.0858 +14818TIP3 H299078 9.346 5.929 13.351 2.5451 0.9844 0.4904 +14819TIP3 OH299079 11.226 7.753 10.737 -1.0142 0.2185 0.3956 +14819TIP3 H199080 11.166 7.706 10.679 -0.3209 0.6986 -0.7411 +14819TIP3 H299081 11.295 7.689 10.756 -0.1639 0.6578 -1.0092 +14820TIP3 OH299082 2.205 0.364 12.531 -0.1394 -0.3697 0.2316 +14820TIP3 H199083 2.231 0.284 12.576 -0.2961 -0.3362 0.3826 +14820TIP3 H299084 2.153 0.334 12.457 -1.2308 -0.3622 0.9742 +14821TIP3 OH299085 9.313 4.998 9.958 -0.3279 0.7330 -0.2116 +14821TIP3 H199086 9.346 4.919 9.916 0.0428 0.4987 0.4936 +14821TIP3 H299087 9.368 5.007 10.036 -1.0781 1.0782 0.2805 +14822TIP3 OH299088 7.160 3.790 14.827 -0.6753 -0.3371 0.4696 +14822TIP3 H199089 7.120 3.877 14.818 0.1527 0.0115 0.0427 +14822TIP3 H299090 7.086 3.731 14.842 -1.1505 0.6291 2.2819 +14823TIP3 OH299091 5.905 0.549 12.127 0.3452 -0.3007 -0.8526 +14823TIP3 H199092 5.879 0.537 12.218 -0.9210 -2.3250 -1.4142 +14823TIP3 H299093 5.874 0.637 12.105 -0.3655 -0.2261 0.3487 +14824TIP3 OH299094 6.240 6.351 10.037 0.2831 -0.0214 -0.2297 +14824TIP3 H199095 6.184 6.277 10.013 1.5104 -1.2708 0.5968 +14824TIP3 H299096 6.282 6.377 9.955 1.4111 -1.6276 -0.2042 +14825TIP3 OH299097 2.925 4.945 9.823 -0.1594 0.2489 -0.0931 +14825TIP3 H199098 2.917 4.942 9.918 1.1924 -0.5777 0.0163 +14825TIP3 H299099 2.844 4.987 9.794 -0.3963 0.9306 1.4398 +14826TIP3 OH299100 1.531 10.073 8.734 -0.3230 -0.6239 0.8098 +14826TIP3 H199101 1.461 10.010 8.750 -0.6962 -0.7203 -0.9662 +14826TIP3 H299102 1.506 10.151 8.783 -1.4791 -0.7936 0.5058 +14827TIP3 OH299103 11.001 9.211 14.399 -0.1463 -0.1177 -0.3700 +14827TIP3 H199104 11.007 9.203 14.303 0.6821 -0.5348 -0.2903 +14827TIP3 H299105 11.049 9.135 14.432 -2.1079 -1.0803 0.3868 +14828TIP3 OH299106 2.272 5.037 8.052 0.7980 -0.6005 0.5606 +14828TIP3 H199107 2.286 5.037 7.957 -2.1566 -0.0572 0.0316 +14828TIP3 H299108 2.323 4.962 8.083 1.5341 -1.0380 -1.4943 +14829TIP3 OH299109 5.300 1.355 8.781 -0.2093 0.1807 -0.1266 +14829TIP3 H199110 5.268 1.442 8.757 -0.1994 0.0403 -0.6519 +14829TIP3 H299111 5.231 1.295 8.754 -0.7104 0.1010 1.2329 +14830TIP3 OH299112 8.742 5.696 14.211 -0.1348 -0.0953 0.4467 +14830TIP3 H199113 8.724 5.773 14.265 -0.2975 1.2108 -1.3773 +14830TIP3 H299114 8.753 5.731 14.122 -1.3043 -2.2723 -0.6449 +14831TIP3 OH299115 7.409 11.081 10.222 -0.0691 0.5853 0.1150 +14831TIP3 H199116 7.472 11.088 10.293 1.0580 -0.2348 -0.7753 +14831TIP3 H299117 7.367 10.996 10.236 1.7643 -0.6470 -1.4286 +14832TIP3 OH299118 0.815 9.010 10.509 -0.2718 0.1880 -0.0057 +14832TIP3 H199119 0.851 9.098 10.510 -0.4526 0.2579 0.6279 +14832TIP3 H299120 0.721 9.022 10.514 -0.2379 -0.0655 1.8995 +14833TIP3 OH299121 3.631 8.904 7.601 0.2364 0.2414 0.3533 +14833TIP3 H199122 3.573 8.877 7.529 0.0400 -0.9364 0.9379 +14833TIP3 H299123 3.582 8.972 7.647 -0.7802 -0.8663 0.9493 +14834TIP3 OH299124 7.524 3.339 13.118 -0.1014 -0.2499 -0.2337 +14834TIP3 H199125 7.587 3.303 13.179 -1.1259 -2.2447 -0.2716 +14834TIP3 H299126 7.571 3.345 13.035 0.1219 -1.5263 -0.2188 +14835TIP3 OH299127 10.792 9.601 14.669 0.0237 0.7974 -0.2795 +14835TIP3 H199128 10.717 9.657 14.687 -1.7589 -0.7120 -2.3663 +14835TIP3 H299129 10.794 9.538 14.741 -1.0198 0.5808 -0.4331 +14836TIP3 OH299130 6.813 10.769 12.143 -0.1876 -0.3177 -0.1068 +14836TIP3 H199131 6.720 10.788 12.132 -0.2217 -0.4220 -0.0070 +14836TIP3 H299132 6.853 10.792 12.059 -0.0234 1.3676 0.3836 +14837TIP3 OH299133 6.585 0.715 12.489 -0.5673 0.0783 0.0668 +14837TIP3 H199134 6.538 0.750 12.564 -0.6980 0.4817 -0.2000 +14837TIP3 H299135 6.583 0.620 12.501 1.9084 0.1819 2.0905 +14838TIP3 OH299136 11.500 7.554 10.065 -0.3554 0.7692 -0.2588 +14838TIP3 H199137 11.544 7.606 10.132 0.9524 -0.8877 0.2536 +14838TIP3 H299138 11.418 7.601 10.048 1.1215 3.4525 -0.5300 +14839TIP3 OH299139 4.636 0.110 9.479 0.3920 -0.3101 -0.0031 +14839TIP3 H199140 4.543 0.116 9.500 0.1307 1.5437 -1.4437 +14839TIP3 H299141 4.644 0.027 9.431 0.1222 -2.0388 2.7013 +14840TIP3 OH299142 9.415 0.043 11.439 -0.1463 -0.2519 0.3042 +14840TIP3 H199143 9.333 0.091 11.433 0.6135 1.3998 2.1768 +14840TIP3 H299144 9.410 -0.022 11.369 -1.4109 2.3000 -2.1635 +14841TIP3 OH299145 10.269 3.442 11.303 -0.2222 0.0232 0.1672 +14841TIP3 H199146 10.226 3.372 11.351 -0.0148 -2.0140 -2.4362 +14841TIP3 H299147 10.220 3.449 11.221 0.6769 1.9324 -0.2684 +14842TIP3 OH299148 5.022 6.524 10.584 0.3389 -0.4964 -0.1067 +14842TIP3 H199149 4.929 6.536 10.565 0.2970 -0.0643 0.3253 +14842TIP3 H299150 5.024 6.461 10.656 0.3528 -0.2172 0.1423 +14843TIP3 OH299151 6.282 6.387 15.582 0.0886 -0.0995 0.3812 +14843TIP3 H199152 6.315 6.459 15.527 0.2506 1.6298 2.5666 +14843TIP3 H299153 6.357 6.329 15.593 0.1819 -0.2268 -0.7960 +14844TIP3 OH299154 0.830 1.232 12.644 0.5569 0.1935 -0.3100 +14844TIP3 H199155 0.749 1.204 12.601 -0.0579 -0.9080 1.4176 +14844TIP3 H299156 0.807 1.234 12.738 1.5956 3.1990 -0.0078 +14845TIP3 OH299157 0.378 5.378 14.729 -0.1159 0.1116 -0.5018 +14845TIP3 H199158 0.421 5.295 14.748 -0.5575 0.1114 0.5758 +14845TIP3 H299159 0.301 5.379 14.786 0.5571 1.8007 0.4695 +14846TIP3 OH299160 10.377 0.092 9.597 0.3852 -0.0484 0.5282 +14846TIP3 H199161 10.342 0.089 9.687 0.8413 0.6318 0.7330 +14846TIP3 H299162 10.441 0.163 9.599 -0.1970 0.5137 -0.5606 +14847TIP3 OH299163 4.604 6.025 9.850 0.1528 -0.1426 0.6041 +14847TIP3 H199164 4.619 5.931 9.837 1.3339 0.1778 -0.4730 +14847TIP3 H299165 4.662 6.068 9.788 0.7066 1.3522 2.0837 +14848TIP3 OH299166 8.727 10.269 8.756 0.1888 -0.3536 0.0279 +14848TIP3 H199167 8.696 10.226 8.676 0.1016 0.7652 -0.5656 +14848TIP3 H299168 8.821 10.279 8.743 0.1279 0.1070 -0.0773 +14849TIP3 OH299169 7.460 0.244 12.854 -0.2206 0.4181 -0.5778 +14849TIP3 H199170 7.469 0.243 12.758 0.8722 -2.9498 -0.5685 +14849TIP3 H299171 7.367 0.230 12.869 -0.2084 -0.4199 -1.1943 +14850TIP3 OH299172 8.680 0.961 12.281 0.0554 -0.0617 -0.0768 +14850TIP3 H199173 8.719 0.958 12.193 1.6418 0.2841 0.5755 +14850TIP3 H299174 8.755 0.974 12.340 -0.8819 -1.0610 1.4031 +14851TIP3 OH299175 2.271 5.663 9.581 -0.3327 -0.5132 -0.0696 +14851TIP3 H199176 2.244 5.694 9.495 0.3799 -1.4430 -0.6617 +14851TIP3 H299177 2.267 5.740 9.638 -3.4672 -0.4239 -0.2384 +14852TIP3 OH299178 10.727 9.109 10.568 0.0857 0.6435 -0.4398 +14852TIP3 H199179 10.762 9.102 10.657 -0.6020 -1.7469 -0.2942 +14852TIP3 H299180 10.632 9.099 10.580 -0.0203 0.4026 -1.4412 +14853TIP3 OH299181 4.194 11.035 21.187 -0.1156 0.0077 -0.2596 +14853TIP3 H199182 4.273 11.066 21.143 -0.6655 -0.3432 -1.5776 +14853TIP3 H299183 4.213 11.043 21.280 0.3950 2.6654 -0.5073 +14854TIP3 OH299184 8.947 6.791 8.199 0.0596 0.5806 0.0481 +14854TIP3 H199185 8.914 6.727 8.261 -0.7603 1.2843 0.3546 +14854TIP3 H299186 9.042 6.781 8.202 -0.0721 -1.0389 -0.3760 +14855TIP3 OH299187 3.317 5.783 8.960 0.4703 0.3803 -0.2993 +14855TIP3 H199188 3.242 5.816 9.009 0.4089 0.5661 -0.5157 +14855TIP3 H299189 3.285 5.705 8.916 0.8237 -0.4163 0.8196 +14856TIP3 OH299190 9.779 1.729 11.219 0.3038 0.2429 0.4819 +14856TIP3 H199191 9.723 1.789 11.268 -0.7582 -0.2030 -0.1570 +14856TIP3 H299192 9.737 1.644 11.227 -0.2613 0.2696 -1.7031 +14857TIP3 OH299193 5.621 0.694 9.417 -0.1488 0.3807 0.2729 +14857TIP3 H199194 5.618 0.757 9.345 -0.2928 1.5719 1.2956 +14857TIP3 H299195 5.688 0.728 9.476 0.2209 -0.7719 0.5483 +14858TIP3 OH299196 5.276 9.148 14.086 -0.0737 0.5108 -0.3062 +14858TIP3 H199197 5.367 9.175 14.088 0.4749 -1.0588 -1.6733 +14858TIP3 H299198 5.275 9.063 14.130 -0.7798 0.2780 -0.7526 +14859TIP3 OH299199 9.879 3.384 2.050 0.5504 0.4639 0.4334 +14859TIP3 H199200 9.969 3.355 2.060 0.4069 0.5109 2.1283 +14859TIP3 H299201 9.869 3.401 1.956 1.4963 -2.1078 -0.2054 +14860TIP3 OH299202 6.132 5.478 14.516 -0.4506 -0.0165 -0.5921 +14860TIP3 H199203 6.157 5.398 14.469 -0.0484 -0.0957 -0.2527 +14860TIP3 H299204 6.079 5.527 14.454 0.9669 0.3892 -1.5234 +14861TIP3 OH299205 11.030 10.404 12.342 0.4264 0.1842 -0.0123 +14861TIP3 H199206 10.991 10.346 12.407 0.9456 0.1083 0.2350 +14861TIP3 H299207 10.958 10.459 12.312 -0.2148 -0.9822 -0.6903 +14862TIP3 OH299208 4.171 9.284 9.449 -0.7296 0.1458 0.0526 +14862TIP3 H199209 4.218 9.210 9.411 -2.4199 -0.6608 -0.5611 +14862TIP3 H299210 4.210 9.361 9.409 0.8966 -0.3903 0.5186 +14863TIP3 OH299211 8.456 8.636 9.821 -0.0715 0.4010 -0.2676 +14863TIP3 H199212 8.525 8.668 9.878 -0.1014 -1.0732 0.6509 +14863TIP3 H299213 8.430 8.552 9.859 -1.0887 0.0503 -1.6426 +14864TIP3 OH299214 7.993 5.088 13.120 -0.2047 -0.1879 0.4792 +14864TIP3 H199215 7.997 5.119 13.030 -1.8782 0.5445 0.6184 +14864TIP3 H299216 7.912 5.037 13.124 -0.6006 0.5005 1.7657 +14865TIP3 OH299217 10.605 6.793 14.219 0.6826 0.2668 -0.4126 +14865TIP3 H199218 10.554 6.866 14.184 0.5876 -0.3738 -1.6497 +14865TIP3 H299219 10.595 6.800 14.314 -0.4600 1.0505 -0.5761 +14866TIP3 OH299220 9.708 10.556 10.653 0.6792 0.5381 -0.0442 +14866TIP3 H199221 9.622 10.571 10.693 1.0286 1.5804 0.3363 +14866TIP3 H299222 9.729 10.638 10.610 1.5272 0.3190 -0.0582 +14867TIP3 OH299223 6.144 4.523 14.342 0.4156 -0.2957 0.3440 +14867TIP3 H199224 6.078 4.587 14.315 0.3846 -0.4485 0.0576 +14867TIP3 H299225 6.149 4.533 14.437 2.0866 1.7553 0.1176 +14868TIP3 OH299226 9.371 7.606 14.929 -0.1280 0.2742 0.5258 +14868TIP3 H199227 9.358 7.590 15.023 -0.4209 1.5866 0.7227 +14868TIP3 H299228 9.449 7.660 14.925 -1.2514 1.9334 0.1876 +14869TIP3 OH299229 5.795 2.460 21.928 -0.2282 -0.1164 -0.5208 +14869TIP3 H199230 5.710 2.443 21.885 -0.6066 1.0795 -0.2867 +14869TIP3 H299231 5.856 2.471 21.855 -0.7146 1.1245 -0.7793 +14870TIP3 OH299232 0.267 8.527 14.453 0.2938 0.0813 -0.0353 +14870TIP3 H199233 0.253 8.592 14.385 -1.7392 0.3801 0.6083 +14870TIP3 H299234 0.216 8.559 14.528 -0.2435 -1.8984 0.5108 +14871TIP3 OH299235 8.257 3.831 13.868 -0.1245 0.1465 -0.4818 +14871TIP3 H199236 8.258 3.915 13.914 1.3755 0.3049 -0.7404 +14871TIP3 H299237 8.298 3.770 13.930 0.4913 0.0288 -0.9897 +14872TIP3 OH299238 0.115 0.972 14.258 0.1079 0.1700 -0.0067 +14872TIP3 H199239 0.073 0.886 14.265 -0.4369 0.4059 -0.3349 +14872TIP3 H299240 0.059 1.021 14.198 1.6747 -0.0134 -1.6982 +14873TIP3 OH299241 9.718 9.555 13.707 0.1325 -0.8698 -0.2960 +14873TIP3 H199242 9.648 9.620 13.718 1.6641 1.1798 -2.0156 +14873TIP3 H299243 9.674 9.479 13.669 -1.6395 -0.7581 1.3919 +14874TIP3 OH299244 7.956 7.875 13.480 0.5062 -0.2443 -0.4968 +14874TIP3 H199245 7.977 7.851 13.390 0.9709 -0.9943 -0.1933 +14874TIP3 H299246 7.860 7.879 13.481 0.4401 -1.2686 -0.7816 +14875TIP3 OH299247 6.738 0.062 7.077 0.1490 0.0257 -0.0469 +14875TIP3 H199248 6.830 0.088 7.079 0.1508 0.1676 3.2121 +14875TIP3 H299249 6.690 0.142 7.098 -0.4972 -0.6305 1.0671 +14876TIP3 OH299250 0.126 6.255 9.197 0.1890 0.4047 -0.2850 +14876TIP3 H199251 0.039 6.261 9.158 -0.5478 -0.5939 1.1021 +14876TIP3 H299252 0.130 6.167 9.234 1.7699 0.4600 -0.2381 +14877TIP3 OH299253 5.074 9.184 9.370 0.3565 -0.3284 0.7611 +14877TIP3 H199254 5.107 9.234 9.296 -2.1068 -0.1276 -0.2707 +14877TIP3 H299255 5.080 9.093 9.342 0.3692 -0.3210 0.7380 +14878TIP3 OH299256 3.026 5.413 10.243 0.3115 0.0880 -0.2567 +14878TIP3 H199257 3.087 5.443 10.175 -1.7384 -1.0706 -2.7877 +14878TIP3 H299258 3.038 5.318 10.246 -0.9026 -0.0968 -0.4245 +14879TIP3 OH299259 5.828 9.941 11.667 -0.8380 0.1916 0.1087 +14879TIP3 H199260 5.806 9.888 11.590 2.4754 1.2259 -1.7823 +14879TIP3 H299261 5.892 9.889 11.714 -2.8151 -0.4155 2.2890 +14880TIP3 OH299262 4.577 3.487 8.444 0.1034 0.5680 -0.3092 +14880TIP3 H199263 4.558 3.581 8.436 -0.5480 0.5050 0.4074 +14880TIP3 H299264 4.492 3.446 8.456 0.5297 0.1511 1.7592 +14881TIP3 OH299265 8.587 2.432 8.837 -0.1074 0.1392 0.4385 +14881TIP3 H199266 8.528 2.507 8.853 1.0748 1.2414 -0.2037 +14881TIP3 H299267 8.587 2.422 8.742 0.7271 0.1417 0.4374 +14882TIP3 OH299268 0.769 2.644 13.407 -0.0265 0.1825 -0.4175 +14882TIP3 H199269 0.854 2.606 13.428 0.3951 0.3993 -1.6257 +14882TIP3 H299270 0.765 2.724 13.458 0.3164 -0.0382 -0.0426 +14883TIP3 OH299271 9.479 11.553 8.798 0.0060 0.0979 -0.3783 +14883TIP3 H199272 9.449 11.475 8.843 -2.4345 -0.3584 -2.5679 +14883TIP3 H299273 9.554 11.523 8.746 1.4277 0.1410 1.5537 +14884TIP3 OH299274 5.111 2.753 15.772 -0.5366 0.3281 0.0915 +14884TIP3 H199275 5.094 2.843 15.801 -2.1437 0.1068 -0.0849 +14884TIP3 H299276 5.189 2.760 15.717 1.2088 1.1168 2.5152 +14885TIP3 OH299277 6.266 1.794 8.416 0.2572 -0.1767 0.0775 +14885TIP3 H199278 6.284 1.872 8.363 -0.9194 -0.4242 -0.7319 +14885TIP3 H299279 6.229 1.829 8.497 -0.5444 0.1186 -0.3986 +14886TIP3 OH299280 6.720 7.086 11.794 0.3701 -0.6242 -0.0973 +14886TIP3 H199281 6.631 7.054 11.776 0.1134 -0.0773 0.1762 +14886TIP3 H299282 6.707 7.170 11.837 1.0256 0.2038 -1.4224 +14887TIP3 OH299283 2.442 6.564 12.863 -0.8948 -0.3490 -0.3492 +14887TIP3 H199284 2.466 6.510 12.939 1.3936 0.4591 -0.4156 +14887TIP3 H299285 2.349 6.580 12.874 -1.3332 -2.9198 0.5596 +14888TIP3 OH299286 2.903 10.798 13.196 -0.4978 0.2979 -0.0822 +14888TIP3 H199287 2.875 10.758 13.278 0.7782 0.1319 0.2969 +14888TIP3 H299288 2.964 10.867 13.223 -0.5807 0.6804 -0.8562 +14889TIP3 OH299289 9.503 10.803 11.412 0.1747 0.3830 -0.1241 +14889TIP3 H199290 9.575 10.779 11.355 -1.7639 -0.3005 -2.4419 +14889TIP3 H299291 9.508 10.741 11.485 0.3541 -1.4510 -1.6407 +14890TIP3 OH299292 8.187 3.435 11.984 0.3665 -0.1616 0.1961 +14890TIP3 H199293 8.178 3.530 11.979 1.0444 -0.1637 -2.8162 +14890TIP3 H299294 8.123 3.408 12.050 -1.9712 2.1279 -0.9736 +14891TIP3 OH299295 6.711 10.865 10.734 0.1286 0.8288 0.0983 +14891TIP3 H199296 6.766 10.888 10.809 0.3473 0.5528 0.0237 +14891TIP3 H299297 6.734 10.775 10.714 -2.2791 -0.2810 1.7642 +14892TIP3 OH299298 10.242 0.246 7.864 -0.4394 0.1416 -0.5429 +14892TIP3 H199299 10.238 0.155 7.892 -0.7458 -0.2589 -1.8444 +14892TIP3 H299300 10.313 0.284 7.915 -0.1761 -0.8768 -0.1448 +14893TIP3 OH299301 7.452 9.464 9.635 0.0252 0.1268 0.0489 +14893TIP3 H199302 7.515 9.515 9.583 0.0232 0.0635 -0.0157 +14893TIP3 H299303 7.412 9.528 9.693 1.0912 -0.0456 1.0185 +14894TIP3 OH299304 1.149 9.125 14.200 0.0594 -0.0558 1.0589 +14894TIP3 H199305 1.130 9.080 14.118 1.5087 0.6042 0.3112 +14894TIP3 H299306 1.208 9.066 14.247 -1.6330 -0.9324 2.1730 +14895TIP3 OH299307 1.963 5.633 14.594 0.6041 -0.7313 0.0418 +14895TIP3 H199308 2.022 5.600 14.662 2.1925 -0.1076 -0.9710 +14895TIP3 H299309 1.965 5.728 14.604 0.6942 -0.6419 -0.7285 +14896TIP3 OH299310 6.507 4.652 9.730 -0.3861 -0.0055 0.4119 +14896TIP3 H199311 6.454 4.722 9.766 -0.9721 0.6481 -1.6140 +14896TIP3 H299312 6.596 4.687 9.726 -0.2643 -0.1839 1.4288 +14897TIP3 OH299313 11.534 2.560 8.095 0.1646 0.0591 0.1044 +14897TIP3 H199314 11.558 2.559 8.002 -0.0684 0.7862 0.0322 +14897TIP3 H299315 11.466 2.494 8.103 0.7093 -0.5410 -0.0922 +14898TIP3 OH299316 10.268 2.544 12.805 -0.5358 0.4157 0.0634 +14898TIP3 H199317 10.200 2.479 12.791 -2.5866 2.2645 0.8334 +14898TIP3 H299318 10.241 2.619 12.753 1.6048 0.8111 -0.5829 +14899TIP3 OH299319 11.531 1.580 12.802 -1.0418 0.0073 -0.2589 +14899TIP3 H199320 11.462 1.549 12.861 0.2360 -1.4088 0.5883 +14899TIP3 H299321 11.524 1.524 12.725 -1.1339 0.1598 -0.3594 +14900TIP3 OH299322 10.587 7.802 11.461 -0.2542 -0.0898 -0.0568 +14900TIP3 H199323 10.651 7.866 11.491 0.2616 -1.1249 1.1562 +14900TIP3 H299324 10.513 7.812 11.522 0.8296 -2.2584 1.7834 +14901TIP3 OH299325 2.437 1.194 12.813 -0.1580 -0.1595 -0.0866 +14901TIP3 H199326 2.516 1.168 12.861 -1.1539 -1.9123 0.7151 +14901TIP3 H299327 2.367 1.140 12.852 -1.5583 0.5828 -1.4796 +14902TIP3 OH299328 8.744 7.730 14.783 -0.2769 0.3087 -0.1520 +14902TIP3 H199329 8.680 7.709 14.715 -1.3664 1.2904 0.5195 +14902TIP3 H299330 8.700 7.796 14.837 1.1657 0.7144 0.5725 +14903TIP3 OH299331 9.232 11.599 11.973 -0.6211 0.4940 0.4129 +14903TIP3 H199332 9.272 11.513 11.960 -0.5247 0.7225 -0.9107 +14903TIP3 H299333 9.174 11.587 12.048 2.2492 0.2773 2.7644 +14904TIP3 OH299334 11.204 4.615 10.099 0.4459 0.1758 -0.3867 +14904TIP3 H199335 11.233 4.581 10.184 0.3194 0.1106 -0.3704 +14904TIP3 H299336 11.260 4.692 10.085 0.9832 -0.2481 -0.5931 +14905TIP3 OH299337 9.883 3.475 8.145 0.4602 -0.0066 0.0486 +14905TIP3 H199338 9.955 3.496 8.204 0.1727 -0.7773 0.6758 +14905TIP3 H299339 9.830 3.556 8.142 0.7663 0.2080 0.4182 +14906TIP3 OH299340 8.034 8.179 8.825 0.2997 -0.2327 -0.5498 +14906TIP3 H199341 7.968 8.172 8.756 -2.3294 0.3095 1.7047 +14906TIP3 H299342 8.066 8.090 8.837 -2.3249 -1.1845 0.2419 +14907TIP3 OH299343 11.301 6.144 13.932 -0.0674 -0.1260 1.0092 +14907TIP3 H199344 11.269 6.075 13.875 -3.0249 1.1156 0.9536 +14907TIP3 H299345 11.394 6.152 13.911 -0.4921 -1.3950 -1.8041 +14908TIP3 OH299346 4.076 11.536 13.554 -0.1582 0.0198 -0.3992 +14908TIP3 H199347 4.088 11.518 13.647 -0.5592 0.5127 -0.2451 +14908TIP3 H299348 4.146 11.488 13.510 -0.7926 -1.3443 0.0403 +14909TIP3 OH299349 2.007 4.412 10.917 -0.4918 -0.2828 0.5958 +14909TIP3 H199350 2.008 4.321 10.948 -0.0900 -0.3415 0.4177 +14909TIP3 H299351 1.962 4.460 10.987 0.9040 -0.3188 1.5601 +14910TIP3 OH299352 5.492 3.250 7.932 0.3138 -0.1047 -0.3438 +14910TIP3 H199353 5.515 3.252 8.025 -1.9322 2.3146 0.2686 +14910TIP3 H299354 5.524 3.333 7.898 0.4870 -0.6618 -1.5995 +14911TIP3 OH299355 4.445 5.360 14.156 -0.0031 0.1409 -0.0175 +14911TIP3 H199356 4.461 5.454 14.142 -1.6827 0.5001 0.3337 +14911TIP3 H299357 4.427 5.326 14.068 -0.9462 0.4757 0.0343 +14912TIP3 OH299358 7.219 4.812 8.970 -0.4135 -0.4926 -0.6180 +14912TIP3 H199359 7.127 4.794 8.991 -0.9954 2.5557 -0.0291 +14912TIP3 H299360 7.268 4.763 9.036 -1.5737 -1.9452 -0.7562 +14913TIP3 OH299361 7.461 10.888 14.063 -0.8445 0.0734 -0.0915 +14913TIP3 H199362 7.534 10.949 14.065 -1.1395 0.4351 -0.1916 +14913TIP3 H299363 7.470 10.840 13.981 -0.9521 0.4058 -0.2971 +14914TIP3 OH299364 5.432 10.672 7.968 -0.1186 -0.0098 0.7102 +14914TIP3 H199365 5.381 10.722 7.905 0.4498 0.5998 0.7292 +14914TIP3 H299366 5.476 10.737 8.022 -1.7954 -0.4595 2.8016 +14915TIP3 OH299367 3.094 7.736 8.270 -0.1318 0.0792 0.2221 +14915TIP3 H199368 3.105 7.766 8.361 1.5561 0.0861 0.0626 +14915TIP3 H299369 3.092 7.816 8.219 -0.1415 0.0509 0.1781 +14916TIP3 OH299370 7.300 2.768 8.569 0.4930 0.1567 0.0499 +14916TIP3 H199371 7.378 2.742 8.521 -0.0861 -0.5698 -0.5150 +14916TIP3 H299372 7.228 2.725 8.523 -0.1950 0.4433 0.8396 +14917TIP3 OH299373 9.877 9.064 12.043 -0.4588 -0.4925 0.1194 +14917TIP3 H199374 9.963 9.029 12.064 0.3540 0.9689 -0.6294 +14917TIP3 H299375 9.831 8.991 12.002 0.0711 -1.5578 1.3439 +14918TIP3 OH299376 3.279 3.653 10.372 -0.5234 0.2258 0.1621 +14918TIP3 H199377 3.258 3.560 10.384 0.6588 0.0699 1.0868 +14918TIP3 H299378 3.327 3.656 10.289 0.3151 -0.1250 0.6356 +14919TIP3 OH299379 2.723 11.601 10.099 -0.6278 -0.7219 1.1608 +14919TIP3 H199380 2.774 11.523 10.080 -0.3712 -0.6347 1.5038 +14919TIP3 H299381 2.638 11.584 10.058 -0.3421 -0.8791 0.6240 +14920TIP3 OH299382 6.453 8.007 11.892 0.1271 -0.0974 0.3619 +14920TIP3 H199383 6.535 8.035 11.852 -0.1792 -0.9577 -0.9195 +14920TIP3 H299384 6.410 7.955 11.824 -2.6774 2.4143 0.0334 +14921TIP3 OH299385 3.125 10.575 8.554 -0.2803 -0.1096 0.3593 +14921TIP3 H199386 3.113 10.657 8.507 -1.6715 0.9804 2.4389 +14921TIP3 H299387 3.220 10.562 8.557 -0.1167 0.4484 -1.5231 +14922TIP3 OH299388 9.971 10.566 9.753 -0.6376 -0.0675 -0.0222 +14922TIP3 H199389 9.990 10.577 9.846 -0.8228 1.1656 -0.1075 +14922TIP3 H299390 9.895 10.622 9.737 0.7910 1.6392 -1.3509 +14923TIP3 OH299391 8.238 5.960 10.495 0.2625 -0.0373 0.0727 +14923TIP3 H199392 8.198 5.949 10.409 0.0018 -1.1851 0.3280 +14923TIP3 H299393 8.329 5.983 10.477 -0.3955 2.5053 -0.5097 +14924TIP3 OH299394 5.881 5.753 15.293 -0.7848 0.2184 0.2203 +14924TIP3 H199395 5.911 5.762 15.383 -0.5373 1.3582 0.0394 +14924TIP3 H299396 5.787 5.740 15.299 -0.6286 -0.7878 0.6774 +14925TIP3 OH299397 0.724 3.534 12.982 0.5899 -0.1174 0.1318 +14925TIP3 H199398 0.724 3.624 12.948 0.6421 -0.3929 -0.5976 +14925TIP3 H299399 0.732 3.545 13.077 0.5516 0.6517 0.0526 +14926TIP3 OH299400 7.025 0.491 12.693 0.9183 0.3342 0.1518 +14926TIP3 H199401 6.945 0.488 12.641 -0.6431 0.7557 2.4173 +14926TIP3 H299402 7.079 0.420 12.658 -1.1560 -1.1061 -0.3081 +14927TIP3 OH299403 1.475 7.096 13.300 0.2250 -0.1816 -0.7261 +14927TIP3 H199404 1.499 7.036 13.230 1.1114 0.0307 -0.6206 +14927TIP3 H299405 1.421 7.044 13.360 -1.1953 -0.1582 -1.9441 +14928TIP3 OH299406 7.838 9.699 9.590 0.5168 0.1977 0.1723 +14928TIP3 H199407 7.854 9.646 9.668 -0.9810 0.3299 0.6134 +14928TIP3 H299408 7.751 9.671 9.560 0.2140 1.5396 -0.2835 +14929TIP3 OH299409 3.197 5.031 9.894 0.3927 0.0038 0.0491 +14929TIP3 H199410 3.101 5.028 9.895 0.3774 0.6459 0.5982 +14929TIP3 H299411 3.219 5.066 9.808 0.1526 -0.5771 -0.2555 +14930TIP3 OH299412 1.353 9.772 13.412 0.0148 -0.5466 0.0541 +14930TIP3 H199413 1.284 9.806 13.469 0.0413 -1.5525 0.7309 +14930TIP3 H299414 1.311 9.700 13.364 0.4115 -0.7353 -0.0150 +14931TIP3 OH299415 5.543 8.698 9.250 0.3580 -0.0574 -0.5031 +14931TIP3 H199416 5.502 8.647 9.179 1.4125 -1.0800 -0.4038 +14931TIP3 H299417 5.471 8.715 9.311 -0.2216 -0.5930 -1.0130 +14932TIP3 OH299418 2.268 1.242 14.228 0.1626 0.1716 -0.0108 +14932TIP3 H199419 2.192 1.209 14.181 -0.1421 0.0662 0.5510 +14932TIP3 H299420 2.339 1.238 14.163 -0.3303 0.3939 -0.5719 +14933TIP3 OH299421 8.445 6.858 13.069 0.0301 -0.6678 -0.1599 +14933TIP3 H199422 8.493 6.885 13.147 1.1437 -2.2715 -0.2397 +14933TIP3 H299423 8.404 6.776 13.094 -0.3346 -0.7469 -0.9896 +14934TIP3 OH299424 3.212 10.903 11.907 -0.5287 0.1673 0.2448 +14934TIP3 H199425 3.189 10.982 11.955 -0.0250 0.0802 0.6459 +14934TIP3 H299426 3.257 10.848 11.972 1.6265 0.7135 -0.7072 +14935TIP3 OH299427 4.164 7.341 13.127 -0.3978 0.1880 -0.0865 +14935TIP3 H199428 4.209 7.267 13.168 -0.9219 -1.3220 -2.0805 +14935TIP3 H299429 4.137 7.396 13.201 2.2850 -0.2223 1.3137 +14936TIP3 OH299430 0.354 8.773 9.358 -0.0090 0.2397 0.0054 +14936TIP3 H199431 0.426 8.819 9.315 1.3689 -0.1211 1.7841 +14936TIP3 H299432 0.392 8.688 9.382 -1.4401 -0.4686 -0.1596 +14937TIP3 OH299433 6.931 6.033 9.812 0.0916 0.6208 0.1656 +14937TIP3 H199434 6.953 6.003 9.723 -0.7748 -0.1149 0.1802 +14937TIP3 H299435 6.845 5.995 9.829 -0.8786 2.7564 0.3899 +14938TIP3 OH299436 7.631 5.680 6.896 0.0296 0.2815 -0.3435 +14938TIP3 H199437 7.662 5.590 6.900 1.6391 0.8398 1.2818 +14938TIP3 H299438 7.585 5.693 6.979 -0.3594 0.9054 -0.6497 +14939TIP3 OH299439 5.532 7.960 10.324 0.0774 0.6911 -0.9777 +14939TIP3 H199440 5.472 7.977 10.251 -1.5053 -0.5601 -0.0628 +14939TIP3 H299441 5.592 7.894 10.290 -2.2257 -1.8540 -0.5401 +14940TIP3 OH299442 8.551 2.539 13.467 0.4748 -0.3214 0.3994 +14940TIP3 H199443 8.511 2.526 13.552 1.1155 -0.8138 0.6351 +14940TIP3 H299444 8.511 2.619 13.433 -0.3367 -0.5403 0.8263 +14941TIP3 OH299445 9.309 0.053 9.377 -0.4877 -0.1801 0.2946 +14941TIP3 H199446 9.222 0.034 9.412 -1.3977 2.2057 -0.4435 +14941TIP3 H299447 9.292 0.092 9.291 1.2857 0.5024 0.2100 +14942TIP3 OH299448 5.487 10.319 11.206 -0.0852 0.6941 1.0689 +14942TIP3 H199449 5.456 10.233 11.178 0.4844 0.4061 1.3147 +14942TIP3 H299450 5.579 10.321 11.179 -0.7938 2.3972 -1.7505 +14943TIP3 OH299451 1.777 1.991 10.782 0.5289 0.3233 0.9247 +14943TIP3 H199452 1.753 2.014 10.872 -1.6943 0.3536 0.3892 +14943TIP3 H299453 1.755 1.899 10.774 0.8745 0.2808 0.4509 +14944TIP3 OH299454 7.804 10.099 7.477 0.5994 0.0817 -0.5134 +14944TIP3 H199455 7.849 10.050 7.408 0.1607 -1.3549 0.1967 +14944TIP3 H299456 7.735 10.040 7.508 -0.5027 1.4662 -0.1964 +14945TIP3 OH299457 5.163 2.590 8.542 -0.2996 -0.4509 0.3432 +14945TIP3 H199458 5.205 2.535 8.476 -0.2831 -0.4278 0.3345 +14945TIP3 H299459 5.117 2.657 8.493 -1.2928 -1.1376 0.3040 +14946TIP3 OH299460 7.768 4.415 11.573 -0.0949 0.1365 0.4796 +14946TIP3 H199461 7.813 4.432 11.490 -0.7714 -0.3691 -0.0010 +14946TIP3 H299462 7.708 4.489 11.582 -0.4848 -0.1454 0.1923 +14947TIP3 OH299463 3.766 8.129 7.766 -0.2954 0.3950 0.0395 +14947TIP3 H199464 3.703 8.201 7.766 -0.8061 -0.0471 -0.3235 +14947TIP3 H299465 3.820 8.144 7.844 -0.8239 0.8000 0.3301 +14948TIP3 OH299466 0.587 10.681 10.016 0.0381 -0.1694 0.1366 +14948TIP3 H199467 0.666 10.695 10.069 2.2296 -1.3620 -2.5467 +14948TIP3 H299468 0.542 10.608 10.058 2.1672 -1.6702 -0.0174 +14949TIP3 OH299469 3.715 3.916 12.952 0.2894 0.5593 -0.1025 +14949TIP3 H199470 3.718 3.984 12.885 0.9694 -0.1615 -0.8312 +14949TIP3 H299471 3.702 3.835 12.903 -3.1556 0.3654 0.9102 +14950TIP3 OH299472 7.822 8.843 12.604 -0.0712 0.0832 -0.3347 +14950TIP3 H199473 7.751 8.880 12.553 -1.6129 0.1774 1.7426 +14950TIP3 H299474 7.780 8.812 12.685 1.8160 -2.3616 -0.1758 +14951TIP3 OH299475 7.987 5.175 9.809 -0.0357 -0.3410 -0.1317 +14951TIP3 H199476 7.906 5.146 9.851 -1.1699 -0.3711 -2.1598 +14951TIP3 H299477 8.021 5.244 9.866 -1.7705 0.0223 0.5298 +14952TIP3 OH299478 5.211 3.713 9.491 -0.3342 -0.1469 -0.0273 +14952TIP3 H199479 5.264 3.633 9.487 0.5137 0.2952 1.3985 +14952TIP3 H299480 5.121 3.683 9.480 0.1337 -0.9883 -1.8993 +14953TIP3 OH299481 3.814 4.891 14.210 -0.1180 0.4046 -0.3234 +14953TIP3 H199482 3.746 4.835 14.248 0.1964 0.6734 0.6805 +14953TIP3 H299483 3.807 4.974 14.258 -0.2860 1.0811 -1.4838 +14954TIP3 OH299484 2.678 10.021 9.318 -0.2007 0.2468 -0.2762 +14954TIP3 H199485 2.684 10.098 9.261 -0.7875 1.3197 1.0628 +14954TIP3 H299486 2.646 9.951 9.261 -1.6107 1.5078 -1.0826 +14955TIP3 OH299487 0.767 2.010 9.214 -0.3258 -0.4350 -0.2881 +14955TIP3 H199488 0.722 1.932 9.180 -0.2220 -0.4398 -0.4158 +14955TIP3 H299489 0.697 2.073 9.231 -0.4921 -0.8065 0.4930 +14956TIP3 OH299490 4.287 1.711 12.712 -0.2020 -0.0907 -0.0322 +14956TIP3 H199491 4.210 1.767 12.699 1.1837 1.6841 -1.1100 +14956TIP3 H299492 4.316 1.731 12.801 -0.1546 0.3717 -0.1462 +14957TIP3 OH299493 5.425 4.452 11.725 -0.0025 -0.3534 -0.1307 +14957TIP3 H199494 5.367 4.524 11.699 0.8514 -0.0808 -1.3786 +14957TIP3 H299495 5.452 4.413 11.643 1.6523 -0.4153 0.4156 +14958TIP3 OH299496 0.358 11.000 9.486 1.1276 -0.4958 -0.3866 +14958TIP3 H199497 0.422 11.063 9.518 1.1496 -0.1397 -1.1090 +14958TIP3 H299498 0.406 10.917 9.480 1.2298 -0.4762 0.0864 +14959TIP3 OH299499 8.790 3.447 10.030 0.5971 0.2197 -0.3158 +14959TIP3 H199500 8.707 3.402 10.047 0.7621 -0.0124 -0.1138 +14959TIP3 H299501 8.840 3.437 10.111 0.9476 0.0743 -0.5476 +14960TIP3 OH299502 6.507 8.504 9.422 0.0417 0.0914 -0.1733 +14960TIP3 H199503 6.437 8.548 9.375 -0.3905 -0.8877 -0.4880 +14960TIP3 H299504 6.538 8.437 9.360 -1.0248 -1.7209 1.1768 +14961TIP3 OH299505 7.380 7.659 8.615 0.3649 -0.3071 -0.0545 +14961TIP3 H199506 7.360 7.752 8.628 -1.7929 -0.5715 -0.9750 +14961TIP3 H299507 7.469 7.648 8.649 0.2468 1.8407 1.1006 +14962TIP3 OH299508 4.712 6.264 12.437 0.2129 -0.5110 0.2419 +14962TIP3 H199509 4.785 6.265 12.375 -0.0371 -0.5495 -0.0581 +14962TIP3 H299510 4.681 6.173 12.436 -1.1869 -0.0747 -1.2516 +14963TIP3 OH299511 1.574 7.290 8.861 0.0496 0.1177 0.0210 +14963TIP3 H199512 1.497 7.247 8.901 -1.3073 0.4001 -2.1330 +14963TIP3 H299513 1.613 7.340 8.933 0.3877 -2.8591 2.0982 +14964TIP3 OH299514 11.377 0.590 10.340 0.9367 -0.5157 0.2501 +14964TIP3 H199515 11.283 0.597 10.355 0.5685 -0.4195 -1.8313 +14964TIP3 H299516 11.416 0.592 10.428 -0.9980 -0.7834 1.1570 +14965TIP3 OH299517 8.733 9.558 13.066 0.3799 0.3655 -0.2267 +14965TIP3 H199518 8.685 9.478 13.089 -1.2432 1.1187 -0.8188 +14965TIP3 H299519 8.703 9.623 13.129 0.7115 0.8343 -0.5410 +14966TIP3 OH299520 9.793 10.029 12.219 0.5783 -0.7214 0.6754 +14966TIP3 H199521 9.872 10.076 12.247 0.6572 -0.0868 -0.5503 +14966TIP3 H299522 9.796 9.947 12.268 2.9172 -1.4521 -0.5237 +14967TIP3 OH299523 9.715 1.175 14.308 0.2390 0.3284 0.2509 +14967TIP3 H199524 9.801 1.196 14.343 0.3897 0.0667 0.0494 +14967TIP3 H299525 9.657 1.173 14.384 0.3663 0.7361 0.3570 +14968TIP3 OH299526 5.361 9.356 8.917 -0.3032 -0.2503 0.1353 +14968TIP3 H199527 5.454 9.335 8.931 -0.1538 0.1593 -0.2079 +14968TIP3 H299528 5.327 9.282 8.868 0.1145 0.0964 -0.7004 +14969TIP3 OH299529 5.653 7.926 13.750 0.1799 -0.3432 0.0869 +14969TIP3 H199530 5.637 7.945 13.658 0.8150 1.4624 0.3131 +14969TIP3 H299531 5.581 7.868 13.775 -0.8619 0.3552 -1.1603 +14970TIP3 OH299532 11.488 7.326 10.212 -0.6512 0.0741 -0.5812 +14970TIP3 H199533 11.491 7.399 10.150 -1.9638 -0.0585 -0.8410 +14970TIP3 H299534 11.458 7.251 10.160 1.7191 -0.9587 -0.5562 +14971TIP3 OH299535 3.926 6.426 11.028 0.5395 0.0970 0.0981 +14971TIP3 H199536 3.988 6.498 11.018 0.0187 0.4944 -0.3129 +14971TIP3 H299537 3.849 6.466 11.068 0.6028 -0.4287 0.7806 +14972TIP3 OH299538 2.270 9.138 9.271 0.9544 -0.8585 -0.1943 +14972TIP3 H199539 2.286 9.047 9.244 1.5442 -0.9760 0.5037 +14972TIP3 H299540 2.342 9.188 9.232 0.4834 -0.6405 -0.7978 +14973TIP3 OH299541 3.133 10.038 10.961 0.1845 -0.1941 0.4497 +14973TIP3 H199542 3.156 10.124 10.995 -2.0260 -0.1379 2.0762 +14973TIP3 H299543 3.205 9.981 10.987 1.2037 0.9519 0.2251 +14974TIP3 OH299544 0.333 9.597 12.515 0.2188 -0.0718 -0.4165 +14974TIP3 H199545 0.355 9.681 12.475 0.3692 0.6001 1.0044 +14974TIP3 H299546 0.346 9.611 12.609 -2.4322 -0.8322 0.1504 +14975TIP3 OH299547 10.871 2.358 11.906 -0.4445 -0.1748 0.0544 +14975TIP3 H199548 10.777 2.370 11.919 -1.1276 -1.3563 -2.9007 +14975TIP3 H299549 10.882 2.362 11.811 2.6768 0.8743 0.3395 +14976TIP3 OH299550 5.279 2.235 7.803 0.2452 -0.4560 -0.5887 +14976TIP3 H199551 5.367 2.199 7.790 1.4466 1.4365 1.6783 +14976TIP3 H299552 5.293 2.328 7.821 -2.0198 -0.4941 1.8720 +14977TIP3 OH299553 3.090 2.542 13.035 -0.1010 -0.7851 0.1363 +14977TIP3 H199554 3.022 2.605 13.011 0.4078 -0.2383 0.1044 +14977TIP3 H299555 3.046 2.457 13.032 -1.1117 -0.3298 1.3627 +14978TIP3 OH299556 3.836 7.990 8.996 -0.0012 -0.1569 -0.0784 +14978TIP3 H199557 3.821 8.075 8.956 -1.3230 -0.7485 -0.9102 +14978TIP3 H299558 3.929 7.989 9.018 0.3582 0.8975 -1.4703 +14979TIP3 OH299559 9.185 7.768 8.288 -0.3916 0.0611 0.4107 +14979TIP3 H199560 9.160 7.717 8.211 -2.4845 0.2401 0.9093 +14979TIP3 H299561 9.135 7.729 8.359 -1.4736 2.2388 0.9540 +14980TIP3 OH299562 11.572 0.758 10.187 -0.0350 -0.2986 -0.0395 +14980TIP3 H199563 11.492 0.708 10.199 0.1023 -0.3689 0.5806 +14980TIP3 H299564 11.631 0.728 10.256 0.2271 0.3598 0.0340 +14981TIP3 OH299565 7.960 7.968 7.223 -0.1491 0.5999 -0.7847 +14981TIP3 H199566 7.967 7.880 7.259 2.0833 0.9982 -0.0467 +14981TIP3 H299567 7.872 7.997 7.245 -0.7843 -1.2907 -0.7141 +14982TIP3 OH299568 8.690 0.655 8.300 -0.2382 0.0011 -0.0012 +14982TIP3 H199569 8.602 0.641 8.335 0.0903 -1.9087 0.1579 +14982TIP3 H299570 8.726 0.726 8.354 -1.2223 -0.0357 0.7468 +14983TIP3 OH299571 5.326 8.761 12.687 -0.4244 0.7446 -0.6103 +14983TIP3 H199572 5.309 8.749 12.593 -1.6109 -1.0456 -0.2207 +14983TIP3 H299573 5.252 8.814 12.718 -1.0595 -0.2412 -0.3814 +14984TIP3 OH299574 7.513 11.354 12.702 -0.4885 -0.0231 0.0292 +14984TIP3 H199575 7.449 11.294 12.664 1.3523 0.2843 -4.0517 +14984TIP3 H299576 7.564 11.299 12.762 -1.3924 -1.5177 -0.5144 +14985TIP3 OH299577 0.111 10.814 11.642 0.6132 -0.0304 -0.0791 +14985TIP3 H199578 0.165 10.891 11.658 -0.5762 0.8087 0.0078 +14985TIP3 H299579 0.054 10.839 11.570 -0.7741 -0.2923 0.8927 +14986TIP3 OH299580 6.309 5.049 14.947 0.2621 0.2688 0.2450 +14986TIP3 H199581 6.403 5.053 14.962 0.4499 -0.7387 -0.4885 +14986TIP3 H299582 6.294 5.110 14.874 0.7212 -1.1215 -1.0773 +14987TIP3 OH299583 10.110 4.456 9.082 0.5508 0.0837 -0.4493 +14987TIP3 H199584 10.025 4.493 9.107 1.4364 1.6971 0.3201 +14987TIP3 H299585 10.158 4.530 9.046 0.8473 -1.2880 -3.1266 +14988TIP3 OH299586 2.941 1.464 8.511 -0.3509 -0.9044 0.0705 +14988TIP3 H199587 2.935 1.481 8.605 2.3348 0.2687 0.1208 +14988TIP3 H299588 2.949 1.369 8.505 -0.3380 -0.9811 1.0613 +14989TIP3 OH299589 8.609 7.686 8.094 -0.0781 0.4624 -0.1003 +14989TIP3 H199590 8.684 7.672 8.152 -0.2314 1.0410 0.2370 +14989TIP3 H299591 8.609 7.780 8.077 -1.5221 0.6948 0.9982 +14990TIP3 OH299592 0.745 1.460 9.236 0.1506 -0.5366 -0.5641 +14990TIP3 H199593 0.672 1.430 9.182 1.2969 -3.2103 -0.7706 +14990TIP3 H299594 0.711 1.457 9.326 -0.4161 -0.4457 -0.7758 +14991TIP3 OH299595 10.827 3.511 7.757 -0.5237 -0.1143 0.4905 +14991TIP3 H199596 10.904 3.499 7.812 -0.0283 0.0568 -0.1557 +14991TIP3 H299597 10.766 3.444 7.786 0.4740 -1.3075 -0.0409 +14992TIP3 OH299598 7.951 9.208 10.399 0.4169 -0.2985 -0.3235 +14992TIP3 H199599 7.946 9.137 10.335 0.2525 1.9498 -2.9636 +14992TIP3 H299600 7.971 9.286 10.348 2.6995 1.3206 2.6621 +14993TIP3 OH299601 2.110 9.433 11.183 -0.0014 0.1387 -0.0437 +14993TIP3 H199602 2.018 9.437 11.212 0.0636 1.1617 0.0707 +14993TIP3 H299603 2.159 9.467 11.258 0.4704 -0.3782 -0.1188 +14994TIP3 OH299604 7.344 6.665 10.526 0.1117 -0.0501 -0.2950 +14994TIP3 H199605 7.410 6.603 10.492 1.3467 0.9862 0.1207 +14994TIP3 H299606 7.310 6.623 10.605 0.7132 -0.3528 -0.1907 +14995TIP3 OH299607 8.899 7.781 10.881 -0.0590 0.3018 -0.3178 +14995TIP3 H199608 8.938 7.753 10.798 3.0661 -0.3877 1.2083 +14995TIP3 H299609 8.893 7.700 10.932 -4.4012 0.2366 -0.6071 +14996TIP3 OH299610 7.135 8.080 8.378 -0.0259 0.2824 -0.3433 +14996TIP3 H199611 7.093 8.142 8.437 0.4939 -0.2474 0.6236 +14996TIP3 H299612 7.174 8.134 8.309 1.7568 1.2318 1.3018 +14997TIP3 OH299613 11.354 2.766 13.786 0.7433 -0.0744 0.3712 +14997TIP3 H199614 11.426 2.774 13.848 0.6811 -0.2739 0.4667 +14997TIP3 H299615 11.386 2.811 13.707 -1.0689 5.0061 2.1207 +14998TIP3 OH299616 5.941 11.513 11.031 0.0942 -0.5707 -0.2149 +14998TIP3 H199617 5.922 11.424 11.061 1.0586 -0.7596 -0.1091 +14998TIP3 H299618 6.029 11.506 10.994 -0.3300 0.0706 -1.3718 +14999TIP3 OH299619 11.309 0.865 9.933 -0.3553 0.0877 -0.4244 +14999TIP3 H199620 11.377 0.889 9.869 -2.9618 2.2669 -2.6717 +14999TIP3 H299621 11.278 0.779 9.903 -0.2558 0.2243 -0.9407 +15000TIP3 OH299622 7.819 9.401 12.921 -0.3206 -0.1611 -0.2231 +15000TIP3 H199623 7.829 9.307 12.910 0.7348 -0.2341 1.0362 +15000TIP3 H299624 7.741 9.423 12.871 0.1421 -1.4783 -1.6210 +15001TIP3 OH299625 4.232 3.072 9.364 0.6687 -0.5686 0.0038 +15001TIP3 H199626 4.142 3.050 9.388 0.9135 -2.0128 -0.3105 +15001TIP3 H299627 4.285 3.041 9.437 0.9984 -0.6821 -0.2800 +15002TIP3 OH299628 1.528 7.436 11.359 -0.4499 -0.2386 -0.2952 +15002TIP3 H199629 1.572 7.370 11.412 0.7182 1.6948 1.2963 +15002TIP3 H299630 1.444 7.451 11.404 -0.5618 -0.3820 -0.4545 +15003TIP3 OH299631 5.637 3.496 8.262 -0.3483 0.0756 -0.4977 +15003TIP3 H199632 5.611 3.410 8.229 -0.3737 0.4940 -1.6232 +15003TIP3 H299633 5.608 3.497 8.353 1.2997 -1.7869 0.1054 +15004TIP3 OH299634 6.256 2.737 8.326 0.6617 -0.6058 -0.0173 +15004TIP3 H199635 6.219 2.667 8.380 1.5619 -1.1846 -0.1364 +15004TIP3 H299636 6.333 2.766 8.374 0.0371 0.6563 0.2749 +15005TIP3 OH299637 8.206 9.817 8.199 -0.4610 0.0921 0.2479 +15005TIP3 H199638 8.195 9.880 8.127 1.5807 -0.2515 -0.4288 +15005TIP3 H299639 8.185 9.867 8.278 1.1144 1.6866 -0.2667 +15006TIP3 OH299640 4.056 10.739 11.910 -0.2667 0.1484 -0.3558 +15006TIP3 H199641 4.064 10.759 12.003 -0.3532 -2.2302 0.2281 +15006TIP3 H299642 3.998 10.808 11.875 1.8975 2.6760 0.7004 +15007TIP3 OH299643 8.444 8.624 11.164 -0.0136 -0.1354 0.2387 +15007TIP3 H199644 8.396 8.704 11.141 1.0784 0.3709 -0.3747 +15007TIP3 H299645 8.392 8.584 11.233 -0.5456 1.1583 0.6253 +15008TIP3 OH299646 6.356 4.381 10.827 0.9390 0.6224 0.5594 +15008TIP3 H199647 6.407 4.459 10.849 0.3283 1.1387 0.1752 +15008TIP3 H299648 6.288 4.377 10.894 0.3441 1.0128 -0.0116 +15009TIP3 OH299649 4.048 8.907 9.550 0.0818 -0.2648 -0.3331 +15009TIP3 H199650 4.126 8.851 9.549 0.2882 0.0192 -1.2584 +15009TIP3 H299651 4.049 8.948 9.636 0.4923 -0.9106 -0.0257 +15010TIP3 OH299652 10.445 10.583 9.211 0.0903 -0.1900 0.2660 +15010TIP3 H199653 10.356 10.550 9.222 -0.1156 -0.0356 -0.7891 +15010TIP3 H299654 10.441 10.673 9.243 -0.1087 -0.2173 0.3223 +15011TIP3 OH299655 8.592 9.943 8.953 -0.6855 0.5170 -0.0432 +15011TIP3 H199656 8.606 9.915 9.043 2.3591 0.5177 -0.4216 +15011TIP3 H299657 8.570 10.036 8.959 -1.0956 0.3778 0.7024 +15012TIP3 OH299658 8.676 1.055 14.888 -0.5554 -0.2190 0.5484 +15012TIP3 H199659 8.733 1.042 14.812 -0.5362 0.5868 0.4184 +15012TIP3 H299660 8.735 1.087 14.956 -0.7908 0.2996 0.5122 +15013TIP3 OH299661 0.271 0.743 11.225 0.3489 -0.2332 0.2547 +15013TIP3 H199662 0.353 0.695 11.232 -0.1618 -1.2265 -0.3142 +15013TIP3 H299663 0.283 0.801 11.149 0.4048 -0.6348 -0.0460 +15014TIP3 OH299664 4.312 9.790 14.111 -0.5179 -0.7362 0.9057 +15014TIP3 H199665 4.382 9.728 14.092 0.0206 0.6214 -2.0510 +15014TIP3 H299666 4.357 9.867 14.146 -0.3330 0.4109 -1.6658 +15015TIP3 OH299667 10.708 3.034 12.950 0.0937 0.2547 0.5772 +15015TIP3 H199668 10.708 3.077 13.036 -0.9968 1.4314 0.0243 +15015TIP3 H299669 10.650 2.958 12.961 -0.3808 0.6396 0.7852 +15016TIP3 OH299670 4.209 7.108 13.691 -0.5066 1.0976 -0.0218 +15016TIP3 H199671 4.200 7.203 13.688 -0.6992 1.0835 0.0567 +15016TIP3 H299672 4.263 7.092 13.769 1.7401 1.2784 -1.4729 +15017TIP3 OH299673 8.563 9.227 7.582 -0.4196 0.0079 -0.1040 +15017TIP3 H199674 8.487 9.278 7.552 0.1961 0.0967 -1.6088 +15017TIP3 H299675 8.638 9.276 7.549 0.2010 -2.0732 -2.0879 +15018TIP3 OH299676 2.968 3.409 12.739 0.0593 0.2530 0.7531 +15018TIP3 H199677 2.890 3.360 12.766 -0.9135 -0.4169 -2.7428 +15018TIP3 H299678 2.933 3.485 12.693 1.3685 -0.3187 -1.3409 +15019TIP3 OH299679 11.178 5.431 11.716 -0.9042 -0.1730 0.0151 +15019TIP3 H199680 11.264 5.388 11.717 0.4834 2.3461 0.4294 +15019TIP3 H299681 11.182 5.488 11.639 -0.6571 2.6262 1.9277 +15020TIP3 OH299682 0.024 1.308 8.136 -0.0949 -0.1463 0.0632 +15020TIP3 H199683 0.048 1.216 8.147 1.9509 0.4042 0.5746 +15020TIP3 H299684 0.061 1.352 8.212 -0.5873 1.1868 -0.4348 +15021TIP3 OH299685 9.974 1.459 14.204 0.3689 0.7368 -0.2911 +15021TIP3 H199686 9.900 1.517 14.219 0.4893 0.6641 0.6463 +15021TIP3 H299687 9.939 1.371 14.216 0.3120 0.6241 -1.1734 +15022TIP3 OH299688 9.723 9.376 10.206 0.0436 -0.0155 -0.0885 +15022TIP3 H199689 9.662 9.303 10.196 -1.4850 0.9404 1.6706 +15022TIP3 H299690 9.739 9.381 10.300 1.4330 0.8930 -0.3476 +15023TIP3 OH299691 8.917 5.148 12.933 0.5261 -0.3221 -0.1647 +15023TIP3 H199692 8.861 5.073 12.917 -1.0963 1.1839 -2.0791 +15023TIP3 H299693 8.862 5.210 12.981 0.9041 0.7035 -1.0092 +15024TIP3 OH299694 2.502 5.039 10.345 0.5608 -0.4766 0.0933 +15024TIP3 H199695 2.504 5.135 10.339 -0.0852 -0.5066 -0.8336 +15024TIP3 H299696 2.498 5.010 10.254 0.5922 -1.3869 0.3779 +15025TIP3 OH299697 4.841 7.706 12.633 -0.3233 -0.5095 -0.3830 +15025TIP3 H199698 4.780 7.715 12.707 0.1817 0.1329 -0.0411 +15025TIP3 H299699 4.846 7.794 12.595 1.7247 -0.1322 0.6577 +15026TIP3 OH299700 7.042 1.049 14.114 -0.0395 -0.0020 -0.3792 +15026TIP3 H199701 7.015 1.101 14.189 0.1360 1.1252 -1.0759 +15026TIP3 H299702 7.137 1.048 14.118 0.1017 2.0354 -1.8309 +15027TIP3 OH299703 5.749 2.548 9.992 -0.6261 0.1898 0.0101 +15027TIP3 H199704 5.732 2.635 10.026 -0.8017 0.7213 -1.3678 +15027TIP3 H299705 5.686 2.491 10.037 -0.9262 0.8720 0.4633 +15028TIP3 OH299706 9.596 2.539 9.656 -0.7699 -0.2168 0.0516 +15028TIP3 H199707 9.567 2.448 9.646 -0.2381 -0.3362 -0.4817 +15028TIP3 H299708 9.588 2.576 9.569 1.6815 -0.5723 -0.4032 +15029TIP3 OH299709 11.318 10.905 11.298 -0.4427 0.1833 0.8663 +15029TIP3 H199710 11.291 10.854 11.222 1.1225 -0.7696 0.8889 +15029TIP3 H299711 11.295 10.995 11.277 -3.0077 -0.4352 0.6851 +15030TIP3 OH299712 8.114 8.076 10.923 -0.1343 0.2055 0.2284 +15030TIP3 H199713 8.207 8.085 10.900 0.1178 -0.8224 0.7441 +15030TIP3 H299714 8.112 8.090 11.018 -0.2428 -1.3410 0.4767 +15031TIP3 OH299715 7.253 7.056 13.180 -0.4620 0.0283 -0.6082 +15031TIP3 H199716 7.259 6.965 13.152 0.7453 0.2823 -1.2305 +15031TIP3 H299717 7.174 7.059 13.234 -0.2303 -1.4945 -0.1387 +15032TIP3 OH299718 8.083 2.526 10.817 -0.1844 -0.0060 0.3190 +15032TIP3 H199719 8.160 2.476 10.789 -0.1831 0.1630 0.0195 +15032TIP3 H299720 8.109 2.563 10.902 -0.2412 -0.6353 0.6192 +15033TIP3 OH299721 5.289 -0.008 10.496 -0.5137 0.0485 0.3727 +15033TIP3 H199722 5.343 0.067 10.524 -2.3744 1.2260 0.9530 +15033TIP3 H299723 5.264 0.012 10.406 -0.7744 -0.0242 0.4286 +15034TIP3 OH299724 3.772 8.127 11.626 -0.4680 -0.1043 -0.7219 +15034TIP3 H199725 3.861 8.094 11.613 -0.2291 1.0858 -2.3270 +15034TIP3 H299726 3.756 8.185 11.552 -2.5095 -0.0985 -0.3472 +15035TIP3 OH299727 1.574 5.798 11.251 -0.2087 -0.1547 0.3565 +15035TIP3 H199728 1.593 5.745 11.174 3.2798 0.6570 0.4675 +15035TIP3 H299729 1.642 5.773 11.314 -0.8318 1.6714 1.8502 +15036TIP3 OH299730 4.109 1.792 8.743 -0.0336 0.0111 0.6519 +15036TIP3 H199731 4.198 1.764 8.721 1.1967 2.0120 2.6098 +15036TIP3 H299732 4.088 1.742 8.822 -1.1066 -1.1865 -0.3547 +15037TIP3 OH299733 6.929 8.227 12.489 0.1328 0.0718 -0.4450 +15037TIP3 H199734 6.945 8.176 12.410 -0.1415 -0.7161 0.0060 +15037TIP3 H299735 6.897 8.312 12.456 0.5049 -0.0680 -1.1862 +15038TIP3 OH299736 10.558 8.121 9.415 -0.0690 0.7146 -0.6059 +15038TIP3 H199737 10.601 8.182 9.476 0.2905 0.4084 -0.5469 +15038TIP3 H299738 10.511 8.060 9.472 -0.4461 0.9518 -0.6660 +15039TIP3 OH299739 9.650 7.651 7.830 -0.9308 0.2953 0.4395 +15039TIP3 H199740 9.706 7.586 7.789 -1.9704 0.1441 -0.7885 +15039TIP3 H299741 9.617 7.704 7.758 -1.1083 1.3930 1.2948 +15040TIP3 OH299742 1.111 9.687 8.705 0.2275 -0.3478 0.8379 +15040TIP3 H199743 1.166 9.660 8.632 3.2098 1.0210 2.4023 +15040TIP3 H299744 1.125 9.620 8.772 -2.9725 -1.9403 0.1265 +15041TIP3 OH299745 5.331 3.699 10.644 0.3486 0.2654 -0.3876 +15041TIP3 H199746 5.327 3.780 10.594 -0.4047 0.6993 0.3408 +15041TIP3 H299747 5.394 3.717 10.715 1.8746 -0.5417 -1.4660 +15042TIP3 OH299748 0.731 5.298 11.671 -0.1426 -0.6757 0.3831 +15042TIP3 H199749 0.788 5.375 11.669 -0.1110 -0.6818 0.8406 +15042TIP3 H299750 0.648 5.328 11.634 0.1667 -0.6812 -0.3349 +15043TIP3 OH299751 7.526 3.792 9.187 -0.3741 -0.1144 -0.6365 +15043TIP3 H199752 7.479 3.871 9.213 -0.1169 -0.4777 1.0393 +15043TIP3 H299753 7.499 3.777 9.096 -1.6808 0.9870 -0.4689 +15044TIP3 OH299754 10.669 7.303 7.525 0.5477 -0.0706 -0.6068 +15044TIP3 H199755 10.583 7.342 7.539 0.0098 -1.3339 -0.3194 +15044TIP3 H299756 10.651 7.218 7.485 1.5944 -0.8620 0.5318 +15045TIP3 OH299757 4.547 6.415 11.087 0.0316 -0.2021 -0.1565 +15045TIP3 H199758 4.592 6.331 11.098 0.9471 0.5206 2.1801 +15045TIP3 H299759 4.514 6.437 11.174 -3.0913 0.3486 -1.3518 +15046TIP3 OH299760 7.574 1.628 9.252 0.5806 -0.0082 0.0125 +15046TIP3 H199761 7.563 1.609 9.346 1.0014 -1.1131 -0.1489 +15046TIP3 H299762 7.501 1.688 9.231 -0.1691 -0.6167 0.7955 +15047TIP3 OH299763 8.479 8.673 10.411 -0.2156 -0.0124 0.8441 +15047TIP3 H199764 8.411 8.609 10.435 0.5264 -0.7261 1.0859 +15047TIP3 H299765 8.508 8.709 10.495 -0.2023 0.2004 0.7487 +15048TIP3 OH299766 9.393 3.154 11.809 -0.4696 0.7161 -0.4781 +15048TIP3 H199767 9.456 3.196 11.868 -0.4129 0.6123 -0.4644 +15048TIP3 H299768 9.316 3.210 11.813 -1.5216 -0.7192 1.8582 +15049TIP3 OH299769 2.542 11.215 13.183 -0.5122 -0.4319 -0.5432 +15049TIP3 H199770 2.561 11.225 13.277 1.9748 1.8830 -1.1881 +15049TIP3 H299771 2.535 11.304 13.150 0.4759 -1.1357 -2.8731 +15050TIP3 OH299772 6.661 7.145 12.130 0.2053 0.0232 0.2116 +15050TIP3 H199773 6.633 7.197 12.206 -3.2151 -1.2619 0.0389 +15050TIP3 H299774 6.663 7.208 12.058 -3.3348 0.2242 0.1067 +15051TIP3 OH299775 9.742 5.889 15.318 0.9864 0.8214 0.3814 +15051TIP3 H199776 9.771 5.961 15.373 1.8316 1.5902 -1.0055 +15051TIP3 H299777 9.823 5.851 15.284 0.5024 1.7236 -1.9734 +15052TIP3 OH299778 8.870 1.644 7.309 -0.2733 -0.3189 -0.0366 +15052TIP3 H199779 8.933 1.607 7.247 0.5288 -0.2858 0.7399 +15052TIP3 H299780 8.826 1.568 7.347 -2.7504 -0.2983 -2.5855 +15053TIP3 OH299781 6.212 11.092 11.641 0.2399 -0.3145 0.6396 +15053TIP3 H199782 6.160 11.012 11.636 -0.6311 0.1646 1.7392 +15053TIP3 H299783 6.302 11.062 11.623 -0.2431 -1.3110 -0.2609 +15054TIP3 OH299784 2.900 1.911 8.158 0.6126 0.0029 -0.2504 +15054TIP3 H199785 2.951 1.960 8.094 1.6901 -0.1723 0.4441 +15054TIP3 H299786 2.963 1.849 8.196 -1.1171 -3.6218 -2.6735 +15055TIP3 OH299787 11.025 9.191 7.020 -0.1391 -0.7586 0.6117 +15055TIP3 H199788 11.059 9.225 7.102 -3.3171 -1.1807 2.2519 +15055TIP3 H299789 11.087 9.123 6.995 1.2659 -0.1637 2.2664 +15056TIP3 OH299790 7.497 7.106 11.764 -0.1012 -0.0547 0.5900 +15056TIP3 H199791 7.523 7.014 11.769 -4.0995 -1.3556 1.7020 +15056TIP3 H299792 7.469 7.128 11.852 0.3069 2.1154 0.2340 +15057TIP3 OH299793 4.372 9.181 11.558 -0.3259 -0.3643 -0.3475 +15057TIP3 H199794 4.311 9.170 11.630 -0.5447 0.3547 -0.4197 +15057TIP3 H299795 4.321 9.222 11.488 0.4208 1.0800 -0.0957 +15058TIP3 OH299796 3.218 10.289 10.999 0.9239 -0.0747 -0.2072 +15058TIP3 H199797 3.313 10.284 11.011 0.8910 0.1747 0.1900 +15058TIP3 H299798 3.190 10.355 11.062 0.5167 0.0357 -0.5005 +15059TIP3 OH299799 11.252 7.502 12.751 -0.5769 -0.0859 -0.7565 +15059TIP3 H199800 11.257 7.408 12.734 -0.7117 -0.0038 -1.2542 +15059TIP3 H299801 11.251 7.509 12.847 0.5411 -0.5280 -0.6962 +15060TIP3 OH299802 3.182 5.485 11.600 -0.4641 -0.5648 0.2294 +15060TIP3 H199803 3.216 5.536 11.674 0.9771 -1.2102 0.0565 +15060TIP3 H299804 3.165 5.550 11.532 0.8253 -0.2207 0.2008 +15061TIP3 OH299805 5.600 10.947 13.147 -0.2601 0.1145 1.0860 +15061TIP3 H199806 5.588 10.968 13.054 -0.0578 -0.9771 0.7980 +15061TIP3 H299807 5.667 11.009 13.176 0.5034 -0.2730 0.2079 +15062TIP3 OH299808 9.927 8.542 10.826 -0.5632 0.3666 0.3932 +15062TIP3 H199809 9.946 8.617 10.882 0.8151 0.4275 -0.1149 +15062TIP3 H299810 10.006 8.487 10.831 -2.2254 -2.0751 2.2571 +15063TIP3 OH299811 0.606 4.374 8.485 0.0533 -0.2997 0.5286 +15063TIP3 H199812 0.615 4.400 8.394 1.3826 -0.8273 0.4883 +15063TIP3 H299813 0.607 4.456 8.534 -2.2665 0.1168 0.0140 +15064TIP3 OH299814 4.644 6.943 14.083 -0.4217 0.1501 -0.0228 +15064TIP3 H199815 4.584 6.872 14.061 -0.0982 -0.6302 1.5026 +15064TIP3 H299816 4.590 7.004 14.134 0.2575 -1.0645 2.2722 +15065TIP3 OH299817 8.531 2.703 10.538 0.0657 0.3528 0.7084 +15065TIP3 H199818 8.593 2.730 10.605 1.1140 1.6063 -0.7057 +15065TIP3 H299819 8.558 2.614 10.515 -0.0538 0.0649 1.6387 +15066TIP3 OH299820 3.828 8.949 8.003 0.1809 0.2866 -0.1282 +15066TIP3 H199821 3.888 9.016 8.037 1.0557 -0.6776 0.2923 +15066TIP3 H299822 3.756 8.999 7.964 -0.9503 1.4973 3.1689 +15067TIP3 OH299823 3.317 3.576 8.255 -0.0031 0.7489 -0.1378 +15067TIP3 H199824 3.286 3.486 8.242 0.2680 0.2987 1.9915 +15067TIP3 H299825 3.406 3.566 8.290 0.7897 1.9155 -1.7014 +15068TIP3 OH299826 10.065 4.985 11.570 -0.0593 -0.1956 0.0087 +15068TIP3 H199827 10.009 5.059 11.593 -0.6895 -0.5732 -0.2958 +15068TIP3 H299828 10.029 4.951 11.488 1.1184 0.0650 -0.6410 +15069TIP3 OH299829 6.678 5.788 0.485 0.4515 -0.2131 0.0136 +15069TIP3 H199830 6.770 5.774 0.506 0.8407 1.3918 -0.5321 +15069TIP3 H299831 6.678 5.858 0.420 -1.1529 -0.2823 -0.0999 +15070TIP3 OH299832 3.825 11.443 13.706 -0.1899 0.2202 -0.5221 +15070TIP3 H199833 3.831 11.538 13.709 -1.2323 0.2838 0.2914 +15070TIP3 H299834 3.800 11.423 13.616 -1.3847 0.8377 -0.3510 +15071TIP3 OH299835 3.579 4.033 10.891 -0.0470 -0.1317 0.1704 +15071TIP3 H199836 3.519 4.020 10.964 -1.3003 1.7982 -0.4490 +15071TIP3 H299837 3.524 4.062 10.818 1.4220 0.0256 -0.9393 +15072TIP3 OH299838 9.076 11.371 8.915 0.0808 0.0819 0.0110 +15072TIP3 H199839 9.105 11.459 8.892 -1.5686 0.4945 -0.6247 +15072TIP3 H299840 9.136 11.343 8.984 0.2675 1.9366 0.6508 +15073TIP3 OH299841 6.504 3.005 12.802 -0.4388 -0.0134 -0.0143 +15073TIP3 H199842 6.462 3.079 12.846 -0.4061 0.2918 -0.4944 +15073TIP3 H299843 6.488 2.931 12.861 -1.8095 0.0479 -0.2738 +15074TIP3 OH299844 4.113 8.106 11.898 0.3079 0.4084 -0.1915 +15074TIP3 H199845 4.127 8.017 11.866 0.6579 -1.4768 4.4168 +15074TIP3 H299846 4.027 8.103 11.940 0.8297 1.8823 1.0678 +15075TIP3 OH299847 0.459 11.176 1.535 0.0516 -0.2470 -0.1477 +15075TIP3 H199848 0.415 11.231 1.599 0.1879 -0.4367 0.1118 +15075TIP3 H299849 0.442 11.218 1.451 -0.5806 -0.2879 -0.0485 +15076TIP3 OH299850 9.580 9.179 8.365 0.4657 -0.0922 -0.4318 +15076TIP3 H199851 9.583 9.224 8.449 -0.9502 -2.1498 0.8323 +15076TIP3 H299852 9.565 9.248 8.301 2.5070 1.6602 0.8260 +15077TIP3 OH299853 1.405 10.782 8.953 0.0857 0.1711 0.4319 +15077TIP3 H199854 1.333 10.845 8.956 1.4409 1.9144 -1.4045 +15077TIP3 H299855 1.452 10.796 9.036 -2.6964 -2.4787 2.7035 +15078TIP3 OH299856 1.427 1.399 9.293 0.3323 -0.1373 0.2268 +15078TIP3 H199857 1.453 1.327 9.350 -0.7243 0.3257 1.3498 +15078TIP3 H299858 1.349 1.367 9.247 -0.5364 0.4566 1.2121 +15079TIP3 OH299859 8.252 8.395 15.000 0.3698 0.3636 0.7237 +15079TIP3 H199860 8.195 8.442 14.939 -0.8870 -1.1685 0.6601 +15079TIP3 H299861 8.295 8.464 15.050 -1.0577 1.5874 0.3286 +15080TIP3 OH299862 6.823 11.209 11.322 0.2063 0.0108 0.1876 +15080TIP3 H199863 6.790 11.157 11.395 1.2257 -0.3542 0.4171 +15080TIP3 H299864 6.829 11.298 11.358 -0.7480 0.1372 0.0562 +15081TIP3 OH299865 7.295 1.646 11.351 0.0332 -0.2959 0.3715 +15081TIP3 H199866 7.332 1.735 11.351 1.2296 -0.7785 -0.1156 +15081TIP3 H299867 7.201 1.660 11.367 0.5772 0.8707 3.3979 +15082TIP3 OH299868 10.021 10.674 8.278 -0.5643 -0.2403 -0.1885 +15082TIP3 H199869 10.019 10.642 8.368 -0.3954 -0.4457 -0.2582 +15082TIP3 H299870 10.113 10.672 8.254 -0.4126 1.2753 0.1513 +15083TIP3 OH299871 4.922 9.828 12.345 -0.5187 0.3759 -0.1487 +15083TIP3 H199872 4.875 9.810 12.427 -1.1551 -2.5024 -1.0137 +15083TIP3 H299873 4.869 9.894 12.301 -1.6501 0.0209 0.6250 +15084TIP3 OH299874 4.552 8.986 10.508 -0.2922 0.2043 0.0903 +15084TIP3 H199875 4.562 8.979 10.414 0.3843 0.9938 0.0978 +15084TIP3 H299876 4.640 8.970 10.543 -0.3006 1.0634 0.5161 +15085TIP3 OH299877 4.619 5.199 21.607 -0.1216 0.2207 0.1471 +15085TIP3 H199878 4.613 5.130 21.540 0.4843 0.4344 -0.1371 +15085TIP3 H299879 4.664 5.271 21.562 -0.2956 0.6089 0.5962 +15086TIP3 OH299880 1.019 1.145 13.338 0.1593 0.8398 0.2295 +15086TIP3 H199881 1.102 1.181 13.307 1.1239 0.8529 2.5829 +15086TIP3 H299882 1.042 1.056 13.367 -0.0600 1.5930 2.9666 +15087TIP3 OH299883 8.493 8.820 10.139 0.4558 -0.0596 0.0461 +15087TIP3 H199884 8.484 8.762 10.215 0.1949 0.0362 0.0885 +15087TIP3 H299885 8.588 8.823 10.123 0.7886 1.8220 1.8823 +15088TIP3 OH299886 10.052 4.135 9.854 0.8762 0.0932 0.1776 +15088TIP3 H199887 9.960 4.153 9.874 1.2458 0.4429 1.6627 +15088TIP3 H299888 10.100 4.212 9.885 1.7388 -0.3393 -0.0383 +15089TIP3 OH299889 8.516 2.512 11.727 -0.0539 0.0607 -0.0907 +15089TIP3 H199890 8.547 2.476 11.810 -0.7167 -0.8358 -0.2112 +15089TIP3 H299891 8.444 2.570 11.752 -0.6081 -0.6206 -0.0563 +15090TIP3 OH299892 2.396 10.730 13.612 -0.2645 -0.0353 0.1270 +15090TIP3 H199893 2.387 10.659 13.548 1.4062 1.0130 -1.3846 +15090TIP3 H299894 2.489 10.751 13.611 -0.6919 2.1276 0.5509 +15091TIP3 OH299895 10.286 5.838 9.525 0.1327 -0.2101 0.2826 +15091TIP3 H199896 10.234 5.808 9.600 0.5405 1.1932 1.1710 +15091TIP3 H299897 10.225 5.891 9.474 0.2327 0.0004 0.3829 +15092TIP3 OH299898 0.998 8.691 10.295 -0.2637 0.4898 0.6808 +15092TIP3 H199899 0.960 8.664 10.211 1.0966 -1.6961 0.6958 +15092TIP3 H299900 0.922 8.705 10.352 -1.1600 -0.7004 -0.1558 +15093TIP3 OH299901 9.828 7.403 14.226 0.1123 0.7382 -0.0444 +15093TIP3 H199902 9.840 7.377 14.134 -0.4796 -1.1498 0.3845 +15093TIP3 H299903 9.882 7.482 14.235 0.7074 0.5891 -1.8424 +15094TIP3 OH299904 9.211 9.347 11.197 -0.0559 -0.4328 0.0280 +15094TIP3 H199905 9.267 9.352 11.275 0.1453 -0.3711 -0.1206 +15094TIP3 H299906 9.265 9.306 11.130 -0.1632 -0.3033 -0.1401 +15095TIP3 OH299907 8.278 4.646 11.423 0.4598 -0.1555 -0.3511 +15095TIP3 H199908 8.215 4.584 11.388 -0.0250 -0.3692 0.8798 +15095TIP3 H299909 8.256 4.729 11.380 -0.3139 -0.3482 -0.3401 +15096TIP3 OH299910 9.048 5.441 11.046 -0.2065 -0.2716 0.6742 +15096TIP3 H199911 8.973 5.437 11.105 -0.2018 -0.8359 0.6413 +15096TIP3 H299912 9.017 5.399 10.965 -0.4644 1.1580 -0.0017 +15097TIP3 OH299913 3.637 5.240 10.719 0.1354 -0.4682 -0.1501 +15097TIP3 H199914 3.702 5.170 10.713 -0.5135 -1.1848 0.9171 +15097TIP3 H299915 3.559 5.204 10.677 0.1877 0.1097 -0.7594 +15098TIP3 OH299916 4.318 7.826 12.180 0.5349 -0.1377 0.2590 +15098TIP3 H199917 4.254 7.810 12.111 -0.2506 -0.4014 1.0242 +15098TIP3 H299918 4.356 7.911 12.159 -0.6680 0.4159 0.2201 +15099TIP3 OH299919 7.428 5.290 12.543 0.5213 0.3013 -0.5993 +15099TIP3 H199920 7.466 5.219 12.594 2.3892 -0.5372 -2.9544 +15099TIP3 H299921 7.476 5.288 12.459 0.2032 3.8936 -1.0409 +15100TIP3 OH299922 9.777 4.789 8.417 -0.3394 0.1916 -0.0171 +15100TIP3 H199923 9.749 4.697 8.408 0.9817 -0.2255 -0.0457 +15100TIP3 H299924 9.855 4.785 8.473 0.2384 1.2092 -0.7271 +15101TIP3 OH299925 6.014 8.822 15.006 -0.1882 -0.2158 0.0467 +15101TIP3 H199926 5.942 8.848 14.949 -0.3131 -1.1478 -0.2416 +15101TIP3 H299927 6.011 8.726 15.005 -1.3068 -0.3098 2.9944 +15102TIP3 OH299928 2.214 7.745 14.227 -0.0760 -0.6400 -0.8305 +15102TIP3 H199929 2.136 7.800 14.238 -0.9152 -1.9763 0.1727 +15102TIP3 H299930 2.205 7.708 14.139 -2.0464 -2.8774 0.1950 +15103TIP3 OH299931 2.555 5.806 12.967 -0.5411 0.5534 0.3657 +15103TIP3 H199932 2.489 5.863 12.927 -0.9627 0.2175 0.5720 +15103TIP3 H299933 2.632 5.816 12.911 -1.1080 0.1186 -0.5136 +15104TIP3 OH299934 11.270 1.070 8.403 0.5187 -0.2738 0.2533 +15104TIP3 H199935 11.306 0.986 8.374 1.3381 -0.2437 1.1656 +15104TIP3 H299936 11.180 1.049 8.429 1.0985 -1.1308 1.6600 +15105TIP3 OH299937 1.778 8.786 12.699 -0.2137 -0.7214 0.0760 +15105TIP3 H199938 1.821 8.753 12.778 -0.7591 0.9307 1.1300 +15105TIP3 H299939 1.692 8.745 12.700 -0.6765 0.2225 1.0572 +15106TIP3 OH299940 10.597 7.933 14.301 0.3800 0.1371 -0.2404 +15106TIP3 H199941 10.598 7.878 14.379 -0.2008 0.6384 0.1329 +15106TIP3 H299942 10.624 7.875 14.230 0.4224 -0.4512 0.2480 +15107TIP3 OH299943 11.181 8.872 10.799 -0.3513 -0.1229 -0.0367 +15107TIP3 H199944 11.154 8.948 10.747 1.6881 1.6791 1.3436 +15107TIP3 H299945 11.277 8.878 10.802 -0.3049 -0.8422 2.8480 +15108TIP3 OH299946 10.407 0.738 13.427 -0.0882 -0.4860 -0.1838 +15108TIP3 H199947 10.317 0.729 13.397 -0.5289 -0.4803 1.0994 +15108TIP3 H299948 10.441 0.814 13.379 -0.5511 -0.8606 -1.1356 +15109TIP3 OH299949 11.321 2.113 10.123 0.1146 0.0310 0.1783 +15109TIP3 H199950 11.346 2.125 10.031 -0.5122 -1.9972 -0.3019 +15109TIP3 H299951 11.226 2.097 10.119 0.3962 -2.1454 0.9189 +15110TIP3 OH299952 1.214 5.749 14.051 0.2973 -0.1516 0.2748 +15110TIP3 H199953 1.234 5.659 14.077 -0.6513 -0.8595 -1.2966 +15110TIP3 H299954 1.119 5.750 14.041 0.4092 0.6534 -0.9403 +15111TIP3 OH299955 9.581 10.118 8.005 -0.4872 0.8615 0.1976 +15111TIP3 H199956 9.511 10.085 7.948 -0.9687 0.5135 0.9789 +15111TIP3 H299957 9.584 10.212 7.987 -0.5431 0.7442 -0.4909 +15112TIP3 OH299958 10.915 0.451 13.477 -0.2545 -0.4638 0.3229 +15112TIP3 H199959 10.873 0.511 13.414 -3.1058 -1.3877 1.1851 +15112TIP3 H299960 10.967 0.508 13.533 0.1490 0.7054 -1.1595 +15113TIP3 OH299961 3.948 0.460 9.225 0.6703 -0.2217 -0.1335 +15113TIP3 H199962 3.933 0.538 9.172 0.8093 0.0784 0.2585 +15113TIP3 H299963 3.947 0.492 9.316 -0.3366 -0.8528 0.0925 +15114TIP3 OH299964 0.887 3.496 8.171 -0.7583 0.1686 -0.0678 +15114TIP3 H199965 0.923 3.552 8.240 -2.7226 1.6691 -0.1593 +15114TIP3 H299966 0.894 3.549 8.091 -0.0746 -0.8724 -0.7258 +15115TIP3 OH299967 3.405 4.118 10.681 -0.7365 -0.3539 -1.0608 +15115TIP3 H199968 3.402 4.056 10.608 -1.1498 0.1105 -1.4526 +15115TIP3 H299969 3.318 4.159 10.680 0.0529 1.4092 -1.8607 +15116TIP3 OH299970 9.117 4.040 13.933 -0.1075 -0.2525 -0.7141 +15116TIP3 H199971 9.022 4.032 13.923 -0.1276 -0.2051 -0.5660 +15116TIP3 H299972 9.133 4.135 13.931 -0.3838 -0.0696 2.0161 +15117TIP3 OH299973 11.035 10.330 10.184 0.0855 -0.0147 0.1226 +15117TIP3 H199974 10.976 10.256 10.169 0.9573 -0.5748 -0.6875 +15117TIP3 H299975 11.029 10.347 10.278 -0.1812 -1.0749 0.3116 +15118TIP3 OH299976 7.994 8.437 13.589 -0.0349 -0.1622 0.3149 +15118TIP3 H199977 8.024 8.382 13.661 1.0961 0.9600 0.7439 +15118TIP3 H299978 7.931 8.497 13.630 -0.6272 -0.5928 0.0299 +15119TIP3 OH299979 1.699 7.256 7.973 0.1618 -0.0051 0.4047 +15119TIP3 H199980 1.652 7.286 7.895 -0.1150 0.6705 0.8208 +15119TIP3 H299981 1.785 7.229 7.940 0.2020 0.6817 -0.0701 +15120TIP3 OH299982 0.107 2.825 9.115 -0.0329 -0.0676 0.0312 +15120TIP3 H199983 0.142 2.757 9.059 -1.1731 -1.0932 0.5234 +15120TIP3 H299984 0.163 2.824 9.193 -0.0984 -0.4926 0.0701 +15121TIP3 OH299985 1.604 10.147 12.526 0.1353 -0.1746 -0.5542 +15121TIP3 H199986 1.524 10.104 12.494 -0.3538 0.2550 0.0504 +15121TIP3 H299987 1.572 10.229 12.565 0.6777 -0.7263 1.1392 +15122TIP3 OH299988 0.455 5.195 12.398 -0.2537 0.1611 -0.2699 +15122TIP3 H199989 0.487 5.261 12.460 -0.3965 -0.2854 0.2752 +15122TIP3 H299990 0.507 5.211 12.319 0.1903 0.4947 0.0798 +15123TIP3 OH299991 1.328 2.073 12.533 -0.0331 0.1169 -0.1541 +15123TIP3 H199992 1.412 2.110 12.503 0.0792 1.1671 1.3150 +15123TIP3 H299993 1.262 2.129 12.493 0.1251 1.7368 1.7077 +15124TIP3 OH299994 1.636 5.658 12.264 -0.9529 0.5707 -0.2577 +15124TIP3 H199995 1.630 5.745 12.303 0.3267 0.2552 0.6930 +15124TIP3 H299996 1.688 5.670 12.184 -2.3962 0.9752 -1.1774 +15125TIP3 OH299997 2.925 0.166 7.969 -0.2935 0.4175 0.5884 +15125TIP3 H199998 2.890 0.083 8.001 0.8155 -0.0868 0.5090 +15125TIP3 H299999 2.874 0.184 7.890 -0.1947 -0.4409 0.3229 +15126TIP3 OH2 0 9.245 7.794 13.133 0.2880 -0.0728 -0.3991 +15126TIP3 H1 1 9.316 7.857 13.118 0.2906 -0.2942 -1.3595 +15126TIP3 H2 2 9.263 7.722 13.072 -0.2199 -0.5863 0.0449 +15127TIP3 OH2 3 6.356 1.480 7.701 0.0901 -0.0593 0.0812 +15127TIP3 H1 4 6.379 1.388 7.718 1.4140 0.2741 0.1862 +15127TIP3 H2 5 6.414 1.530 7.757 -2.3758 0.8379 2.0235 +15128TIP3 OH2 6 4.244 8.722 9.583 -0.1832 -0.3209 0.3196 +15128TIP3 H1 7 4.197 8.658 9.529 0.3030 -1.2728 0.9777 +15128TIP3 H2 8 4.292 8.668 9.646 -1.4713 0.7875 2.3349 +15129TIP3 OH2 9 11.208 3.713 11.212 0.1514 -0.7607 0.2018 +15129TIP3 H1 10 11.182 3.755 11.130 0.7326 -1.2234 -0.2243 +15129TIP3 H2 11 11.147 3.748 11.277 -1.2810 -1.4852 -0.6915 +15130TIP3 OH2 12 1.139 7.466 11.139 -0.3805 0.1398 0.4438 +15130TIP3 H1 13 1.204 7.422 11.085 0.3850 0.9214 0.7026 +15130TIP3 H2 14 1.056 7.425 11.115 0.1058 -0.3641 -0.4274 +15131TIP3 OH2 15 2.871 10.324 11.165 -0.8931 0.3958 -0.1129 +15131TIP3 H1 16 2.801 10.366 11.215 -0.6884 3.7868 -2.3375 +15131TIP3 H2 17 2.950 10.371 11.191 0.2619 -1.8038 0.6223 +15132TIP3 OH2 18 7.142 4.042 11.757 -0.1377 -0.0666 0.1285 +15132TIP3 H1 19 7.057 4.085 11.763 0.1452 1.1280 -2.8036 +15132TIP3 H2 20 7.195 4.083 11.825 -1.8052 -0.7236 1.8964 +15133TIP3 OH2 21 3.374 6.769 11.541 0.5237 0.1668 0.4654 +15133TIP3 H1 22 3.329 6.791 11.459 0.7064 -0.0511 0.3058 +15133TIP3 H2 23 3.403 6.854 11.576 -0.7418 0.4015 0.9977 +15134TIP3 OH2 24 10.753 6.561 8.527 0.6715 -0.2519 -0.4874 +15134TIP3 H1 25 10.741 6.638 8.472 -0.2621 0.2249 0.3716 +15134TIP3 H2 26 10.798 6.594 8.605 0.0678 -0.5217 -0.0165 +15135TIP3 OH2 27 3.862 0.718 12.874 -0.0073 0.1708 -0.5205 +15135TIP3 H1 28 3.772 0.687 12.863 0.0458 -0.4291 0.6462 +15135TIP3 H2 29 3.906 0.649 12.924 0.2571 1.8561 1.7258 +15136TIP3 OH2 30 0.521 8.428 8.679 -0.3769 0.3121 -0.4091 +15136TIP3 H1 31 0.489 8.338 8.673 0.7427 -0.0288 -1.7027 +15136TIP3 H2 32 0.604 8.427 8.632 -0.3324 2.0197 -0.4141 +15137TIP3 OH2 33 9.373 0.221 9.759 -0.3068 0.4944 -0.6558 +15137TIP3 H1 34 9.307 0.267 9.810 -0.8418 0.8176 -1.6157 +15137TIP3 H2 35 9.344 0.130 9.759 -0.1376 0.4372 -0.1357 +15138TIP3 OH2 36 10.016 2.039 13.540 0.8063 0.3249 0.2160 +15138TIP3 H1 37 10.025 2.069 13.450 0.8082 4.1623 1.3243 +15138TIP3 H2 38 9.928 2.066 13.565 1.2841 0.5317 1.7538 +15139TIP3 OH2 39 0.774 4.430 11.478 0.0108 0.5063 0.6062 +15139TIP3 H1 40 0.770 4.366 11.549 2.5634 0.2165 0.5699 +15139TIP3 H2 41 0.758 4.379 11.398 -0.5161 0.4026 0.7750 +15140TIP3 OH2 42 2.010 11.009 11.277 -0.4424 -0.4807 -0.0141 +15140TIP3 H1 43 2.012 10.935 11.216 -0.2243 -0.1270 -0.4427 +15140TIP3 H2 44 1.917 11.017 11.301 -0.4865 -0.8083 -0.0705 +15141TIP3 OH2 45 11.191 9.327 8.293 -0.3196 -0.4316 0.3700 +15141TIP3 H1 46 11.156 9.291 8.375 0.9167 0.9219 1.5561 +15141TIP3 H2 47 11.258 9.389 8.321 0.4042 -0.1963 -1.7040 +15142TIP3 OH2 48 2.062 0.082 13.421 -0.2417 0.0118 -0.3898 +15142TIP3 H1 49 1.994 0.028 13.462 0.0253 -0.3642 -0.4402 +15142TIP3 H2 50 2.094 0.138 13.492 0.8609 -1.2642 0.1789 +15143TIP3 OH2 51 7.181 2.977 9.334 -0.7477 -0.6648 -0.2006 +15143TIP3 H1 52 7.245 2.981 9.406 -0.6218 0.5026 -0.3649 +15143TIP3 H2 53 7.121 2.907 9.360 -0.3762 -0.6425 0.7752 +15144TIP3 OH2 54 5.605 7.875 9.807 0.1289 -0.1568 0.0103 +15144TIP3 H1 55 5.556 7.868 9.725 -0.1803 -1.4571 0.2747 +15144TIP3 H2 56 5.680 7.817 9.795 -1.1315 -2.2229 1.4283 +15145TIP3 OH2 57 11.539 6.257 10.206 0.2549 0.0215 0.3973 +15145TIP3 H1 58 11.539 6.349 10.178 -0.5875 0.5315 1.9701 +15145TIP3 H2 59 11.614 6.250 10.266 -2.1365 0.9141 3.7994 +15146TIP3 OH2 60 5.611 9.466 8.694 -0.5467 -0.3685 -0.6588 +15146TIP3 H1 61 5.633 9.486 8.785 -0.0817 -0.2420 -0.7952 +15146TIP3 H2 62 5.588 9.373 8.694 -0.6720 -0.3377 -0.3922 +15147TIP3 OH2 63 7.686 11.284 11.901 -0.2201 -0.3378 -0.5959 +15147TIP3 H1 64 7.669 11.194 11.925 2.3015 -0.6511 0.3052 +15147TIP3 H2 65 7.606 11.331 11.923 -0.1071 -1.6076 3.1440 +15148TIP3 OH2 66 4.722 1.190 11.557 -0.2412 -0.2104 0.5181 +15148TIP3 H1 67 4.719 1.148 11.642 -0.1855 -1.2928 0.0007 +15148TIP3 H2 68 4.652 1.149 11.507 0.0240 0.0766 -0.1059 +15149TIP3 OH2 69 0.323 8.178 13.482 0.1173 -0.0415 -0.3310 +15149TIP3 H1 70 0.405 8.186 13.434 -1.1241 1.2051 -2.4290 +15149TIP3 H2 71 0.315 8.260 13.530 0.1032 -0.1608 -0.1284 +15150TIP3 OH2 72 8.104 9.960 7.926 0.2869 -0.5763 -0.8473 +15150TIP3 H1 73 8.162 9.954 7.850 -0.8282 1.7277 -1.9760 +15150TIP3 H2 74 8.023 9.918 7.898 0.7543 -2.1622 0.0816 +15151TIP3 OH2 75 2.336 1.024 7.890 0.0702 0.3196 -0.0783 +15151TIP3 H1 76 2.394 0.975 7.832 1.6113 2.3230 -0.3230 +15151TIP3 H2 77 2.394 1.065 7.954 -1.3738 0.0995 1.4340 +15152TIP3 OH2 78 8.230 11.496 13.092 -0.5462 0.2021 0.4248 +15152TIP3 H1 79 8.178 11.417 13.075 -0.2517 0.5881 -2.8733 +15152TIP3 H2 80 8.174 11.568 13.064 -0.0091 1.0207 1.3987 +15153TIP3 OH2 81 8.742 2.823 10.293 -0.5525 0.2439 -0.1843 +15153TIP3 H1 82 8.748 2.733 10.324 1.0402 1.0778 2.2554 +15153TIP3 H2 83 8.657 2.828 10.249 -0.6723 -2.4156 -0.4202 +15154TIP3 OH2 84 4.928 1.817 8.179 -0.2174 -0.7686 -0.0004 +15154TIP3 H1 85 4.900 1.731 8.149 0.5772 -0.3528 -2.0974 +15154TIP3 H2 86 4.850 1.872 8.172 -0.2316 -0.8623 -0.6003 +15155TIP3 OH2 87 10.908 1.116 12.576 -0.0950 -0.3751 0.1755 +15155TIP3 H1 88 10.972 1.087 12.510 0.2916 1.9494 -0.5577 +15155TIP3 H2 89 10.960 1.135 12.654 -0.2755 -1.0423 0.4697 +15156TIP3 OH2 90 8.876 7.422 13.677 -0.5654 -0.1415 -0.1074 +15156TIP3 H1 91 8.961 7.421 13.720 -2.1406 0.3619 3.4032 +15156TIP3 H2 92 8.865 7.512 13.648 -0.2281 -0.0025 0.1875 +15157TIP3 OH2 93 3.969 0.905 14.621 -0.2434 0.1762 -0.1262 +15157TIP3 H1 94 3.935 0.831 14.671 -2.1125 -0.2070 -1.8105 +15157TIP3 H2 95 3.932 0.982 14.664 1.8928 0.2423 1.7744 +15158TIP3 OH2 96 10.340 4.523 8.302 -0.0142 0.2217 -0.3468 +15158TIP3 H1 97 10.367 4.466 8.374 0.6293 -0.0922 -0.8234 +15158TIP3 H2 98 10.269 4.475 8.259 -0.3435 0.3719 0.0251 +15159TIP3 OH2 99 1.182 2.528 7.747 -0.5197 -0.4434 0.3222 +15159TIP3 H1 100 1.119 2.598 7.762 1.3835 1.4407 -0.0196 +15159TIP3 H2 101 1.178 2.475 7.826 -1.2818 0.6245 1.0350 +15160TIP3 OH2 102 3.525 5.509 9.857 -0.0544 -0.9792 0.7837 +15160TIP3 H1 103 3.435 5.533 9.837 -0.0414 -1.4882 0.0340 +15160TIP3 H2 104 3.524 5.486 9.950 -0.3799 0.3920 1.1360 +15161TIP3 OH2 105 1.258 9.391 7.805 -0.6164 -0.4258 0.1059 +15161TIP3 H1 106 1.280 9.401 7.898 0.3713 -0.2731 -0.1296 +15161TIP3 H2 107 1.163 9.394 7.802 -0.7202 -1.6272 1.2598 +15162TIP3 OH2 108 6.884 4.206 13.104 -0.1668 0.6968 0.7793 +15162TIP3 H1 109 6.954 4.256 13.145 -0.4022 2.8820 -1.2936 +15162TIP3 H2 110 6.929 4.131 13.064 0.7225 1.0787 1.0351 +15163TIP3 OH2 111 1.009 0.481 11.154 -0.4129 -0.0589 0.3658 +15163TIP3 H1 112 1.087 0.506 11.204 -0.8576 1.9100 0.1843 +15163TIP3 H2 113 1.034 0.495 11.063 -1.4614 2.4652 0.3622 +15164TIP3 OH2 114 2.597 8.540 11.709 0.7426 0.6580 0.0259 +15164TIP3 H1 115 2.572 8.582 11.791 3.4094 -0.0391 1.2940 +15164TIP3 H2 116 2.522 8.484 11.688 -0.7746 2.2250 0.9373 +15165TIP3 OH2 117 4.779 9.198 13.332 -0.1706 0.2722 -0.3249 +15165TIP3 H1 118 4.700 9.233 13.291 -0.5913 0.0825 0.3082 +15165TIP3 H2 119 4.776 9.232 13.421 0.9227 0.9859 -0.5424 +15166TIP3 OH2 120 7.001 7.243 8.614 -0.5129 0.4112 -0.0274 +15166TIP3 H1 121 6.943 7.319 8.623 1.1781 1.6284 1.2590 +15166TIP3 H2 122 7.019 7.216 8.704 -1.1270 -1.6251 -0.4557 +15167TIP3 OH2 123 6.535 6.452 13.646 -0.7051 -0.2074 -0.1610 +15167TIP3 H1 124 6.596 6.474 13.716 -2.2370 -1.3086 1.5892 +15167TIP3 H2 125 6.555 6.515 13.577 1.4803 0.3228 0.8564 +15168TIP3 OH2 126 5.882 6.637 11.963 -0.3105 0.0976 0.0046 +15168TIP3 H1 127 5.797 6.677 11.948 0.4733 2.1139 0.5117 +15168TIP3 H2 128 5.938 6.673 11.894 0.0784 -1.4672 -0.5357 +15169TIP3 OH2 129 6.322 2.525 13.026 0.0764 -0.6626 0.2585 +15169TIP3 H1 130 6.263 2.452 13.007 1.8743 -2.5328 1.4844 +15169TIP3 H2 131 6.384 2.490 13.090 1.4175 1.7664 0.4077 +15170TIP3 OH2 132 9.979 6.349 9.590 -0.3815 0.1711 -0.3488 +15170TIP3 H1 133 10.017 6.426 9.632 0.2611 -1.4356 2.2446 +15170TIP3 H2 134 9.920 6.313 9.656 -0.4250 -1.7279 -1.3692 +15171TIP3 OH2 135 2.900 11.377 10.188 -0.2927 -0.3117 0.9380 +15171TIP3 H1 136 2.908 11.300 10.130 1.4710 0.3921 0.1937 +15171TIP3 H2 137 2.979 11.428 10.171 0.4740 -0.2053 4.2389 +15172TIP3 OH2 138 5.967 5.340 10.138 -0.4188 -0.4075 -0.8584 +15172TIP3 H1 139 6.000 5.277 10.074 -0.3685 -1.6261 0.3234 +15172TIP3 H2 140 5.988 5.302 10.222 -3.9840 -0.8463 0.0022 +15173TIP3 OH2 141 0.718 0.344 12.354 -0.0164 -0.4088 -0.4009 +15173TIP3 H1 142 0.712 0.439 12.364 -1.6543 -0.3929 -1.2291 +15173TIP3 H2 143 0.677 0.308 12.433 -0.8023 -0.3950 -0.7916 +15174TIP3 OH2 144 2.446 5.898 14.547 -0.0037 0.1717 0.5503 +15174TIP3 H1 145 2.539 5.889 14.530 -0.3375 1.8232 -3.1171 +15174TIP3 H2 146 2.417 5.810 14.571 2.0856 -0.9585 -0.7801 +15175TIP3 OH2 147 3.680 5.323 14.166 0.4012 -0.3913 -0.2520 +15175TIP3 H1 148 3.736 5.256 14.206 0.9718 0.4693 0.4145 +15175TIP3 H2 149 3.664 5.290 14.077 0.1026 -1.7340 0.2751 +15176TIP3 OH2 150 3.582 4.150 12.253 0.7913 -0.4316 0.0433 +15176TIP3 H1 151 3.491 4.120 12.248 0.7411 -0.3413 0.4209 +15176TIP3 H2 152 3.580 4.241 12.224 0.3102 0.4797 2.7119 +15177TIP3 OH2 153 4.170 2.514 13.698 -0.2026 -0.3760 -0.6672 +15177TIP3 H1 154 4.171 2.544 13.789 3.9057 0.4275 -0.7653 +15177TIP3 H2 155 4.193 2.421 13.704 -2.1962 -0.9256 -0.8690 +15178TIP3 OH2 156 10.166 3.473 13.259 0.6393 -0.5699 -0.5520 +15178TIP3 H1 157 10.201 3.396 13.303 0.8342 0.3557 0.9932 +15178TIP3 H2 158 10.074 3.477 13.286 0.5799 -0.3788 -0.7779 +15179TIP3 OH2 159 1.735 2.745 8.639 -0.0579 0.1867 -0.1384 +15179TIP3 H1 160 1.742 2.841 8.632 2.3613 -0.0284 -2.3088 +15179TIP3 H2 161 1.795 2.722 8.711 -0.7846 0.2823 0.5108 +15180TIP3 OH2 162 8.853 3.213 13.620 0.0381 -0.4074 0.4706 +15180TIP3 H1 163 8.868 3.122 13.647 0.1942 -0.3496 0.5757 +15180TIP3 H2 164 8.937 3.242 13.584 0.1904 -0.0780 1.0816 +15181TIP3 OH2 165 3.721 3.534 10.321 -0.3395 -0.5462 0.0886 +15181TIP3 H1 166 3.779 3.465 10.290 -1.0262 -1.0923 0.0078 +15181TIP3 H2 167 3.635 3.510 10.288 -0.6205 0.2562 0.2114 +15182TIP3 OH2 168 9.533 2.971 10.274 -0.3769 0.1048 -0.0046 +15182TIP3 H1 169 9.593 2.973 10.349 -1.7560 -0.7293 1.1816 +15182TIP3 H2 170 9.569 3.036 10.213 2.6132 -1.4740 -0.1040 +15183TIP3 OH2 171 2.146 4.811 10.507 0.1298 -0.3756 -0.2574 +15183TIP3 H1 172 2.124 4.720 10.487 -2.6418 0.2385 -0.3336 +15183TIP3 H2 173 2.066 4.848 10.544 0.4805 2.6423 -2.1893 +15184TIP3 OH2 174 0.260 7.516 12.071 -0.4634 0.3098 0.0822 +15184TIP3 H1 175 0.172 7.513 12.032 -0.2579 -0.4939 -0.3504 +15184TIP3 H2 176 0.287 7.607 12.063 -0.4983 0.2081 -1.5472 +15185TIP3 OH2 177 9.006 5.479 12.712 0.1441 1.0094 -0.0287 +15185TIP3 H1 178 9.063 5.504 12.785 0.2287 0.0130 0.2553 +15185TIP3 H2 179 8.918 5.503 12.742 -0.0008 -0.6820 1.0289 +15186TIP3 OH2 180 5.854 2.518 13.834 0.0028 0.5706 -0.2969 +15186TIP3 H1 181 5.857 2.423 13.840 0.2745 0.6274 0.6243 +15186TIP3 H2 182 5.763 2.538 13.812 0.0098 0.0906 -0.7687 +15187TIP3 OH2 183 8.422 1.210 14.375 0.3923 -0.1886 -0.1618 +15187TIP3 H1 184 8.415 1.215 14.471 -2.2091 -1.7188 -0.1724 +15187TIP3 H2 185 8.380 1.291 14.344 0.2623 -0.1964 -0.0098 +15188TIP3 OH2 186 0.266 11.531 10.353 0.3183 -0.1135 0.0466 +15188TIP3 H1 187 0.296 11.452 10.397 -0.1619 -0.8794 -0.9493 +15188TIP3 H2 188 0.346 11.570 10.318 0.3532 -1.7424 -1.9447 +15189TIP3 OH2 189 8.661 8.325 9.822 -0.1755 0.0622 -0.0586 +15189TIP3 H1 190 8.655 8.394 9.755 -0.4753 1.1834 1.0711 +15189TIP3 H2 191 8.589 8.345 9.882 -0.8146 -1.7795 -0.1575 +15190TIP3 OH2 192 2.843 6.105 14.917 -0.1070 -0.3529 0.0503 +15190TIP3 H1 193 2.805 6.120 15.004 1.3204 1.7757 0.3794 +15190TIP3 H2 194 2.855 6.010 14.913 -2.4729 -0.7941 1.1373 +15191TIP3 OH2 195 8.381 4.074 9.061 -0.0525 -0.0764 0.5172 +15191TIP3 H1 196 8.443 4.125 9.113 -0.4046 1.6253 -0.6737 +15191TIP3 H2 197 8.430 3.996 9.036 0.5099 -0.3658 2.3401 +15192TIP3 OH2 198 4.364 11.047 13.460 0.2518 0.6181 0.0802 +15192TIP3 H1 199 4.407 10.971 13.422 0.4863 2.2683 -3.3420 +15192TIP3 H2 200 4.332 11.017 13.546 1.6197 -2.8114 -0.4720 +15193TIP3 OH2 201 8.998 6.469 8.652 -0.0786 0.4845 -0.0053 +15193TIP3 H1 202 9.068 6.534 8.661 0.6295 -0.2753 0.0304 +15193TIP3 H2 203 8.918 6.522 8.646 0.2334 1.3121 2.2262 +15194TIP3 OH2 204 10.040 10.264 11.967 0.0762 0.1746 -0.7917 +15194TIP3 H1 205 10.090 10.345 11.955 -1.0520 1.0167 0.0300 +15194TIP3 H2 206 9.949 10.293 11.976 -0.3826 -1.2107 -0.7500 +15195TIP3 OH2 207 2.103 8.507 12.516 0.2928 -0.2423 1.0810 +15195TIP3 H1 208 2.132 8.566 12.585 1.0812 0.8459 -0.1402 +15195TIP3 H2 209 2.175 8.506 12.453 0.5309 -2.9444 1.2949 +15196TIP3 OH2 210 2.644 6.849 8.690 0.0181 0.3469 -0.1284 +15196TIP3 H1 211 2.694 6.773 8.720 2.4891 0.4257 -3.5653 +15196TIP3 H2 212 2.697 6.924 8.718 0.1409 0.5825 -0.9901 +15197TIP3 OH2 213 4.233 10.936 10.169 -0.2011 -0.3871 0.3455 +15197TIP3 H1 214 4.290 10.990 10.114 -0.0646 -0.8451 0.0300 +15197TIP3 H2 215 4.228 10.983 10.252 -0.7365 0.5136 -0.1864 +15198TIP3 OH2 216 4.795 2.360 12.855 0.1093 -0.1484 0.7164 +15198TIP3 H1 217 4.713 2.409 12.854 0.1860 -0.0030 -0.5743 +15198TIP3 H2 218 4.805 2.331 12.945 -1.0002 0.4356 1.0431 +15199TIP3 OH2 219 8.342 6.875 9.287 0.9783 -0.1143 0.2710 +15199TIP3 H1 220 8.352 6.939 9.217 1.7758 0.4660 0.9037 +15199TIP3 H2 221 8.298 6.923 9.358 -1.0134 -1.0314 -0.2661 +15200TIP3 OH2 222 5.218 10.741 9.830 -0.3907 0.6399 -0.6124 +15200TIP3 H1 223 5.146 10.744 9.768 -0.7347 -1.8503 -0.4323 +15200TIP3 H2 224 5.207 10.657 9.876 3.9055 -1.1343 -2.2603 +15201TIP3 OH2 225 6.529 4.754 12.215 0.0163 -0.2354 -0.0648 +15201TIP3 H1 226 6.434 4.747 12.226 0.2145 0.8189 3.3765 +15201TIP3 H2 227 6.562 4.667 12.238 -0.0130 -0.0949 0.5118 +15202TIP3 OH2 228 10.655 9.660 13.942 -0.3905 -0.1584 0.6127 +15202TIP3 H1 229 10.712 9.589 13.971 -0.0227 -0.0463 0.1748 +15202TIP3 H2 230 10.662 9.727 14.010 -1.7054 -1.0324 1.6760 +15203TIP3 OH2 231 9.995 11.452 12.047 -0.1326 -0.0151 -0.6156 +15203TIP3 H1 232 9.974 11.513 11.976 1.8095 -0.0702 -1.3012 +15203TIP3 H2 233 10.012 11.369 12.003 -0.3016 -0.4169 0.0660 +15204TIP3 OH2 234 4.358 7.725 9.487 0.3635 0.1819 0.1280 +15204TIP3 H1 235 4.434 7.690 9.441 0.9813 -0.4509 1.5490 +15204TIP3 H2 236 4.375 7.704 9.579 -1.6804 -0.2577 0.4497 +15205TIP3 OH2 237 7.968 7.295 13.902 0.1700 0.1796 0.6591 +15205TIP3 H1 238 7.917 7.292 13.821 -0.3276 -0.3535 0.9855 +15205TIP3 H2 239 7.947 7.213 13.947 1.6833 -0.2769 0.5866 +15206TIP3 OH2 240 7.352 1.484 11.810 0.0867 0.3127 0.0318 +15206TIP3 H1 241 7.358 1.393 11.839 -3.6257 0.4474 1.7120 +15206TIP3 H2 242 7.360 1.479 11.715 1.3804 -1.5263 0.1726 +15207TIP3 OH2 243 1.394 6.843 11.998 -0.1620 -0.2903 0.8953 +15207TIP3 H1 244 1.367 6.933 12.018 -0.0062 0.2212 -0.9779 +15207TIP3 H2 245 1.485 6.852 11.969 0.0340 -1.1425 1.2261 +15208TIP3 OH2 246 1.657 8.423 11.246 0.2718 -0.0388 -0.4459 +15208TIP3 H1 247 1.613 8.508 11.241 0.8445 0.2475 -0.6499 +15208TIP3 H2 248 1.722 8.433 11.316 -1.9840 -1.4094 2.0655 +15209TIP3 OH2 249 7.853 4.038 14.304 0.0196 -0.3241 0.1142 +15209TIP3 H1 250 7.946 4.049 14.288 -0.2707 0.1011 -1.4406 +15209TIP3 H2 251 7.818 4.001 14.223 -0.8549 -2.4925 1.3847 +15210TIP3 OH2 252 3.569 10.252 14.305 -0.4662 -0.1434 0.1663 +15210TIP3 H1 253 3.620 10.314 14.358 0.8887 -1.7491 0.8295 +15210TIP3 H2 254 3.634 10.190 14.272 -1.8743 -1.7030 0.2228 +15211TIP3 OH2 255 6.974 0.216 14.220 -0.4927 0.1597 -0.8585 +15211TIP3 H1 256 7.029 0.284 14.182 -0.9705 0.0697 -1.7554 +15211TIP3 H2 257 6.966 0.150 14.150 -0.1223 -0.7731 -0.0525 +15212TIP3 OH2 258 5.178 7.288 15.174 -0.2898 0.4198 0.3738 +15212TIP3 H1 259 5.199 7.261 15.264 -0.6570 1.2860 0.7287 +15212TIP3 H2 260 5.106 7.350 15.184 -0.6538 0.1623 -0.5619 +15213TIP3 OH2 261 0.392 5.158 9.967 -0.0719 0.1321 -0.4816 +15213TIP3 H1 262 0.341 5.181 9.890 0.0483 -1.1135 -0.9526 +15213TIP3 H2 263 0.327 5.135 10.033 -0.1464 -0.6306 -0.8138 +15214TIP3 OH2 264 2.478 4.502 12.233 -0.1717 0.0359 0.1476 +15214TIP3 H1 265 2.405 4.462 12.281 0.2670 -0.3628 0.4871 +15214TIP3 H2 266 2.467 4.471 12.143 0.0482 -0.6931 0.3661 +15215TIP3 OH2 267 6.127 6.243 13.772 -0.1967 -0.2073 0.6829 +15215TIP3 H1 268 6.148 6.303 13.843 -0.1331 -2.0469 2.3112 +15215TIP3 H2 269 6.041 6.272 13.741 0.1325 1.1106 0.9563 +15216TIP3 OH2 270 3.014 4.976 10.498 0.2469 -0.0736 0.5844 +15216TIP3 H1 271 2.924 4.953 10.522 0.1204 0.9513 1.1621 +15216TIP3 H2 272 3.047 5.024 10.574 0.6788 1.1010 -0.3150 +15217TIP3 OH2 273 10.145 11.158 11.354 0.4547 0.0650 -0.0746 +15217TIP3 H1 274 10.091 11.190 11.281 -0.8619 -1.3813 0.2130 +15217TIP3 H2 275 10.212 11.225 11.365 0.0272 0.8587 -1.8955 +15218TIP3 OH2 276 9.924 3.562 14.194 0.4692 -0.1233 -0.3543 +15218TIP3 H1 277 10.012 3.600 14.198 -0.2989 1.6015 1.3814 +15218TIP3 H2 278 9.923 3.497 14.264 0.3444 -0.0955 -0.3304 +15219TIP3 OH2 279 2.135 8.302 11.246 -0.1479 -0.3719 -0.4328 +15219TIP3 H1 280 2.182 8.377 11.284 0.8811 -1.5885 0.8515 +15219TIP3 H2 281 2.079 8.271 11.317 0.0545 -1.2948 -0.6597 +15220TIP3 OH2 282 6.628 5.557 8.688 -0.2409 0.0491 -0.2458 +15220TIP3 H1 283 6.680 5.569 8.609 0.6710 0.9220 0.4537 +15220TIP3 H2 284 6.575 5.637 8.694 -0.5465 -0.1602 -0.1557 +15221TIP3 OH2 285 8.974 0.769 11.224 -0.9223 1.0766 -0.6950 +15221TIP3 H1 286 8.887 0.775 11.185 -1.2177 -0.0860 -0.2718 +15221TIP3 H2 287 9.003 0.680 11.204 -0.2081 1.1615 -0.0796 +15222TIP3 OH2 288 10.753 3.507 13.167 0.0940 -0.0033 0.1934 +15222TIP3 H1 289 10.745 3.579 13.229 1.7388 2.0790 -1.8361 +15222TIP3 H2 290 10.834 3.525 13.120 -1.4576 -0.9445 -3.1472 +15223TIP3 OH2 291 8.808 9.773 7.541 -0.2189 -0.1489 0.2349 +15223TIP3 H1 292 8.741 9.712 7.573 -0.2888 -0.1443 0.0955 +15223TIP3 H2 293 8.890 9.731 7.565 -0.2725 0.1920 1.0644 +15224TIP3 OH2 294 8.815 7.651 11.363 -0.3462 -0.7565 -0.2455 +15224TIP3 H1 295 8.764 7.572 11.379 -0.5988 -0.5128 0.1656 +15224TIP3 H2 296 8.751 7.722 11.365 0.0634 -0.3925 0.7489 +15225TIP3 OH2 297 1.072 5.884 8.905 0.4570 -0.4460 0.1862 +15225TIP3 H1 298 1.124 5.964 8.918 -0.9592 0.6742 -0.7682 +15225TIP3 H2 299 1.129 5.814 8.937 2.3925 0.7563 -0.3857 +15226TIP3 OH2 300 6.310 11.398 12.851 -0.6136 0.3185 0.0069 +15226TIP3 H1 301 6.380 11.333 12.845 -0.8113 -0.0004 0.9976 +15226TIP3 H2 302 6.340 11.471 12.797 0.7982 0.4662 0.9247 +15227TIP3 OH2 303 6.342 9.030 12.749 -0.8543 -0.0206 0.3415 +15227TIP3 H1 304 6.314 8.956 12.696 -0.1395 0.7081 -1.1353 +15227TIP3 H2 305 6.429 9.052 12.715 -0.8283 1.1514 1.0982 +15228TIP3 OH2 306 8.900 1.526 10.728 -0.3719 0.3420 -0.1262 +15228TIP3 H1 307 8.822 1.471 10.733 1.1535 -1.9025 0.6379 +15228TIP3 H2 308 8.948 1.494 10.652 0.4332 0.7852 0.1802 +15229TIP3 OH2 309 4.589 3.968 9.204 -0.1230 0.0349 -0.6356 +15229TIP3 H1 310 4.618 4.009 9.286 -0.0034 0.5171 -0.9145 +15229TIP3 H2 311 4.495 3.955 9.214 -0.3661 1.4323 -0.9880 +15230TIP3 OH2 312 5.863 2.440 9.442 -0.1805 0.5777 -0.5430 +15230TIP3 H1 313 5.853 2.476 9.530 -0.9042 -0.5829 -0.1287 +15230TIP3 H2 314 5.944 2.390 9.445 0.2277 1.2210 -0.7823 +15231TIP3 OH2 315 3.477 10.055 10.775 -0.1265 -0.2184 -0.4963 +15231TIP3 H1 316 3.418 10.042 10.701 0.4094 -2.6868 -0.5690 +15231TIP3 H2 317 3.552 10.102 10.739 -0.8100 0.5145 -0.9997 +15232TIP3 OH2 318 3.142 7.144 13.660 -0.3090 0.4296 0.4219 +15232TIP3 H1 319 3.180 7.071 13.710 -1.4134 -0.0858 0.5478 +15232TIP3 H2 320 3.137 7.111 13.570 2.1184 1.5261 -0.2143 +15233TIP3 OH2 321 5.673 7.927 7.932 0.7169 0.1053 -0.6151 +15233TIP3 H1 322 5.600 7.865 7.937 0.4477 0.4718 0.0685 +15233TIP3 H2 323 5.633 8.009 7.902 0.6016 0.6636 0.9743 +15234TIP3 OH2 324 7.811 10.969 10.768 0.3246 0.5804 -0.1535 +15234TIP3 H1 325 7.883 11.027 10.791 0.7047 -0.5780 1.7759 +15234TIP3 H2 326 7.851 10.906 10.706 0.3157 1.3629 -0.9797 +15235TIP3 OH2 327 10.361 8.976 10.451 0.3292 0.2763 -0.1375 +15235TIP3 H1 328 10.272 8.995 10.480 1.0215 2.4148 0.8172 +15235TIP3 H2 329 10.352 8.949 10.359 -1.3648 -0.5478 0.2448 +15236TIP3 OH2 330 0.527 8.414 12.296 -0.0318 -0.3226 0.0430 +15236TIP3 H1 331 0.561 8.397 12.383 -1.0925 0.3442 0.6008 +15236TIP3 H2 332 0.599 8.457 12.249 0.8053 -1.3766 0.3217 +15237TIP3 OH2 333 10.561 11.006 10.020 0.2903 0.4369 -0.1470 +15237TIP3 H1 334 10.553 11.049 10.106 -0.4765 1.1256 -0.5432 +15237TIP3 H2 335 10.634 10.945 10.030 0.4290 0.7543 0.8957 +15238TIP3 OH2 336 3.953 7.785 8.769 0.3524 -0.2736 -0.2436 +15238TIP3 H1 337 3.890 7.742 8.710 0.8016 -0.9395 -0.2539 +15238TIP3 H2 338 3.906 7.861 8.802 -0.3309 -0.5491 -0.5428 +15239TIP3 OH2 339 7.769 0.213 13.379 0.4568 -0.3485 -0.1618 +15239TIP3 H1 340 7.839 0.152 13.353 0.4638 -0.4253 0.0357 +15239TIP3 H2 341 7.789 0.234 13.471 -0.2717 -1.0497 0.1659 +15240TIP3 OH2 342 1.392 10.243 8.102 0.0954 -0.5550 1.2197 +15240TIP3 H1 343 1.389 10.272 8.011 0.5739 1.3771 1.7553 +15240TIP3 H2 344 1.316 10.286 8.143 0.7743 -0.1016 2.0453 +15241TIP3 OH2 345 3.798 3.118 10.001 -0.1719 0.0915 -0.1284 +15241TIP3 H1 346 3.771 3.141 9.912 -0.8973 -0.1314 0.0298 +15241TIP3 H2 347 3.844 3.196 10.033 -3.0154 1.6299 0.5783 +15242TIP3 OH2 348 10.959 4.137 10.722 -0.2574 -0.0053 -0.3557 +15242TIP3 H1 349 10.922 4.056 10.755 -0.0863 -0.3985 -1.1076 +15242TIP3 H2 350 10.886 4.199 10.722 -0.1445 0.1885 1.2640 +15243TIP3 OH2 351 8.822 9.347 10.394 -0.1495 0.1041 0.1062 +15243TIP3 H1 352 8.884 9.388 10.453 0.9161 -1.5096 0.1738 +15243TIP3 H2 353 8.866 9.346 10.309 0.4938 -2.0897 0.3939 +15244TIP3 OH2 354 3.400 0.464 11.203 -0.4460 -0.0865 -0.3496 +15244TIP3 H1 355 3.322 0.518 11.193 -0.7827 -0.6231 -0.7040 +15244TIP3 H2 356 3.441 0.463 11.117 -0.4716 -0.4366 -0.3603 +15245TIP3 OH2 357 10.639 9.176 7.562 0.0627 -0.3667 -0.1968 +15245TIP3 H1 358 10.707 9.197 7.498 -0.4496 0.2120 -0.5686 +15245TIP3 H2 359 10.671 9.215 7.644 -0.7306 1.7225 -0.8088 +15246TIP3 OH2 360 2.311 8.480 11.398 0.0154 -0.5529 0.3566 +15246TIP3 H1 361 2.384 8.425 11.370 0.3618 -0.3423 0.8418 +15246TIP3 H2 362 2.293 8.454 11.488 -0.3332 -0.4183 0.3288 +15247TIP3 OH2 363 3.656 0.637 11.056 0.3776 -0.5800 0.1102 +15247TIP3 H1 364 3.611 0.569 11.006 0.1379 1.0567 -2.0518 +15247TIP3 H2 365 3.723 0.670 10.996 1.4423 0.1245 1.6264 +15248TIP3 OH2 366 9.659 2.317 14.049 -0.2388 0.4716 0.5179 +15248TIP3 H1 367 9.652 2.370 14.128 0.1588 0.0462 0.8460 +15248TIP3 H2 368 9.752 2.315 14.030 0.1702 -2.5789 2.2609 +15249TIP3 OH2 369 11.104 1.477 10.770 0.3082 -0.0067 -0.4950 +15249TIP3 H1 370 11.016 1.440 10.761 0.0138 0.7671 -0.8745 +15249TIP3 H2 371 11.099 1.561 10.724 0.8206 0.7466 0.7856 +15250TIP3 OH2 372 7.799 0.912 10.966 -0.0871 -0.0200 0.2074 +15250TIP3 H1 373 7.728 0.858 10.931 -1.1506 0.7904 1.0521 +15250TIP3 H2 374 7.874 0.853 10.970 -1.4757 -1.7938 2.1152 +15251TIP3 OH2 375 0.179 10.618 12.939 -0.2113 0.5947 0.5325 +15251TIP3 H1 376 0.085 10.628 12.927 -0.3316 -0.6067 0.3478 +15251TIP3 H2 377 0.188 10.542 12.998 0.6460 0.5264 0.3292 +15252TIP3 OH2 378 6.566 5.987 11.856 0.6071 -0.1264 0.2363 +15252TIP3 H1 379 6.644 5.947 11.894 0.3787 -1.5530 -0.7278 +15252TIP3 H2 380 6.599 6.049 11.791 0.9452 -0.5303 0.0199 +15253TIP3 OH2 381 9.019 10.618 14.479 0.2093 -0.4262 -0.2593 +15253TIP3 H1 382 9.113 10.636 14.478 0.0401 0.5214 -0.3703 +15253TIP3 H2 383 8.990 10.641 14.390 0.0311 -1.6472 -0.5336 +15254TIP3 OH2 384 10.573 2.419 11.657 -0.2078 0.0778 -1.0567 +15254TIP3 H1 385 10.602 2.508 11.639 -1.4965 0.6938 -0.2724 +15254TIP3 H2 386 10.593 2.406 11.750 0.5465 -0.6845 -1.3229 +15255TIP3 OH2 387 7.532 10.555 11.885 -0.6272 -0.0303 0.1448 +15255TIP3 H1 388 7.467 10.567 11.816 -1.8260 -1.5560 0.9444 +15255TIP3 H2 389 7.493 10.491 11.944 1.0697 -0.0167 1.3642 +15256TIP3 OH2 390 1.179 1.163 10.453 -0.4564 -0.0274 -0.1366 +15256TIP3 H1 391 1.107 1.154 10.391 -0.2368 2.0788 -0.7456 +15256TIP3 H2 392 1.253 1.194 10.401 0.9037 -1.9589 0.5148 +15257TIP3 OH2 393 4.006 2.319 7.892 0.4540 -0.2746 -0.0288 +15257TIP3 H1 394 3.989 2.267 7.813 -0.2202 -2.3337 1.3740 +15257TIP3 H2 395 3.978 2.262 7.964 0.2983 1.8381 1.6707 +15258TIP3 OH2 396 11.126 0.543 10.311 0.4911 0.2682 0.8389 +15258TIP3 H1 397 11.057 0.488 10.347 0.8030 0.2401 1.4107 +15258TIP3 H2 398 11.112 0.541 10.216 -2.1436 2.6737 1.0424 +15259TIP3 OH2 399 10.464 3.007 10.159 -0.1848 -0.9512 0.0169 +15259TIP3 H1 400 10.495 2.949 10.089 0.2410 0.5880 -1.1171 +15259TIP3 H2 401 10.384 3.046 10.124 1.4754 1.9709 -0.8994 +15260TIP3 OH2 402 7.262 9.980 10.326 0.2988 0.2785 1.0131 +15260TIP3 H1 403 7.354 9.968 10.306 -0.2944 -0.9183 -1.2780 +15260TIP3 H2 404 7.230 9.893 10.349 -0.8009 0.1307 -0.8741 +15261TIP3 OH2 405 0.640 10.217 11.177 -0.2618 -0.2880 -0.3316 +15261TIP3 H1 406 0.735 10.208 11.182 -0.4332 -1.8351 2.3667 +15261TIP3 H2 407 0.618 10.284 11.242 -0.9735 1.0523 -1.8829 +15262TIP3 OH2 408 3.384 7.664 14.015 -0.2730 0.0320 -0.2640 +15262TIP3 H1 409 3.353 7.677 13.925 0.7993 0.4006 -0.6030 +15262TIP3 H2 410 3.453 7.730 14.026 -1.1779 0.7680 1.2464 +15263TIP3 OH2 411 4.917 2.918 9.519 -0.1617 0.2058 -0.1961 +15263TIP3 H1 412 4.856 2.980 9.559 1.8281 0.5811 2.5150 +15263TIP3 H2 413 4.900 2.836 9.565 0.9769 0.1759 0.1836 +15264TIP3 OH2 414 11.512 6.687 13.218 -0.2955 0.1036 -0.0006 +15264TIP3 H1 415 11.487 6.771 13.256 -2.0951 -0.4923 0.2251 +15264TIP3 H2 416 11.466 6.622 13.272 -0.0415 -0.9477 -1.0230 +15265TIP3 OH2 417 8.859 6.270 11.668 -0.2458 0.0611 0.2329 +15265TIP3 H1 418 8.871 6.178 11.646 -0.1014 0.3484 -0.9268 +15265TIP3 H2 419 8.819 6.268 11.756 -1.8044 -1.1523 -0.4426 +15266TIP3 OH2 420 7.052 11.220 10.952 -0.0080 0.6149 -0.0477 +15266TIP3 H1 421 7.089 11.299 10.991 0.6859 0.7446 -0.9631 +15266TIP3 H2 422 7.108 11.200 10.878 -1.3264 0.3869 -1.0306 +15267TIP3 OH2 423 3.230 0.917 13.197 -0.0543 0.7533 -0.1624 +15267TIP3 H1 424 3.297 0.979 13.226 0.7973 -0.2863 0.1238 +15267TIP3 H2 425 3.261 0.831 13.226 -2.3088 0.3886 1.4968 +15268TIP3 OH2 426 5.323 7.030 8.934 0.5243 0.3266 -0.2692 +15268TIP3 H1 427 5.253 7.084 8.971 -0.9858 -1.0918 -0.9430 +15268TIP3 H2 428 5.394 7.036 8.998 -0.7915 0.5253 1.2446 +15269TIP3 OH2 429 5.363 7.969 11.532 -0.5054 -0.9126 -0.4201 +15269TIP3 H1 430 5.445 8.016 11.543 0.2354 -2.5417 1.5805 +15269TIP3 H2 431 5.359 7.949 11.438 -0.5151 2.3577 -1.2178 +15270TIP3 OH2 432 11.407 5.544 8.797 -0.5601 0.2753 0.0054 +15270TIP3 H1 433 11.378 5.467 8.846 1.1334 0.6243 1.7088 +15270TIP3 H2 434 11.367 5.618 8.843 -1.1030 0.4886 -0.8000 +15271TIP3 OH2 435 1.484 4.464 10.846 0.3744 -0.5866 -0.4075 +15271TIP3 H1 436 1.567 4.462 10.798 -0.1590 0.9497 -1.4658 +15271TIP3 H2 437 1.509 4.470 10.938 1.4208 -2.6731 -0.5066 +15272TIP3 OH2 438 9.406 7.628 10.160 -0.2857 0.3937 0.3944 +15272TIP3 H1 439 9.361 7.560 10.110 -2.7435 2.6317 -0.6920 +15272TIP3 H2 440 9.458 7.676 10.096 0.4985 0.2655 0.9216 +15273TIP3 OH2 441 10.671 4.041 11.448 0.0177 0.5662 0.1710 +15273TIP3 H1 442 10.752 4.024 11.497 -1.2749 -3.5915 1.3223 +15273TIP3 H2 443 10.692 4.014 11.358 0.5719 1.8961 -0.1088 +15274TIP3 OH2 444 3.073 0.362 10.657 -0.1498 0.6428 -0.1968 +15274TIP3 H1 445 3.015 0.321 10.593 -0.9148 1.3273 0.0436 +15274TIP3 H2 446 3.014 0.400 10.722 0.6135 -0.1127 0.9746 +15275TIP3 OH2 447 5.031 9.200 12.058 0.2697 0.1962 -0.2395 +15275TIP3 H1 448 5.119 9.233 12.077 0.2919 -1.2625 2.7449 +15275TIP3 H2 449 5.042 9.105 12.053 -1.2499 -0.0964 1.2220 +15276TIP3 OH2 450 6.518 0.906 14.043 -0.6585 -0.2470 0.1850 +15276TIP3 H1 451 6.543 0.968 13.974 -0.5978 -0.8346 -0.3283 +15276TIP3 H2 452 6.439 0.864 14.010 -1.1747 0.1428 0.9024 +15277TIP3 OH2 453 3.988 1.899 11.607 -0.3036 -0.4759 0.0601 +15277TIP3 H1 454 3.975 1.917 11.700 -0.1539 1.6015 -0.2727 +15277TIP3 H2 455 4.001 1.804 11.602 3.0934 -0.2879 2.5670 +15278TIP3 OH2 456 2.021 0.216 9.344 0.4966 0.1573 -0.0413 +15278TIP3 H1 457 2.027 0.306 9.313 -0.5489 0.1305 -0.3798 +15278TIP3 H2 458 2.071 0.165 9.280 2.4125 0.6511 1.0031 +15279TIP3 OH2 459 9.513 0.122 10.699 0.3830 0.2096 -0.5592 +15279TIP3 H1 460 9.448 0.110 10.630 0.5405 -0.5448 -0.5848 +15279TIP3 H2 461 9.464 0.109 10.781 0.5546 -0.6925 -0.5867 +15280TIP3 OH2 462 0.012 5.414 8.404 0.2651 -0.0220 0.1285 +15280TIP3 H1 463 -0.042 5.355 8.352 -0.1848 -0.0695 0.6342 +15280TIP3 H2 464 0.097 5.371 8.410 1.0687 1.0262 -2.4540 +15281TIP3 OH2 465 3.462 8.829 12.379 0.5860 -0.3659 -0.2980 +15281TIP3 H1 466 3.496 8.862 12.461 1.0124 -0.2839 -0.5089 +15281TIP3 H2 467 3.486 8.736 12.379 0.7781 -0.3159 -0.4308 +15282TIP3 OH2 468 10.317 2.884 8.223 0.0945 -0.4155 0.3535 +15282TIP3 H1 469 10.400 2.913 8.262 0.5771 -0.3943 -0.6594 +15282TIP3 H2 470 10.300 2.947 8.153 -0.5710 -0.6527 0.2939 +15283TIP3 OH2 471 0.357 11.421 9.349 0.6632 0.0244 -0.4150 +15283TIP3 H1 472 0.356 11.347 9.289 -0.2804 0.3393 -0.7960 +15283TIP3 H2 473 0.408 11.390 9.424 1.6331 -0.4586 -1.2476 +15284TIP3 OH2 474 2.190 1.601 7.721 0.0798 -0.0397 -0.0583 +15284TIP3 H1 475 2.161 1.570 7.635 0.3309 -2.2913 0.5984 +15284TIP3 H2 476 2.118 1.654 7.753 0.2159 1.3470 -1.8669 +15285TIP3 OH2 477 4.778 9.600 12.733 -0.4141 0.2850 -0.3530 +15285TIP3 H1 478 4.706 9.637 12.682 -1.2007 1.3095 1.4332 +15285TIP3 H2 479 4.739 9.525 12.779 -0.3469 0.8155 0.5836 +15286TIP3 OH2 480 10.616 9.589 12.107 0.1406 -0.1332 -0.1514 +15286TIP3 H1 481 10.528 9.563 12.132 0.2131 -0.4412 -0.2056 +15286TIP3 H2 482 10.606 9.675 12.067 0.2761 1.4102 2.8451 +15287TIP3 OH2 483 6.007 4.841 11.725 -0.1923 -0.1673 -0.9103 +15287TIP3 H1 484 6.096 4.807 11.733 -0.3655 -1.1032 -2.4868 +15287TIP3 H2 485 6.009 4.898 11.648 -0.7971 0.3742 -0.5376 +15288TIP3 OH2 486 6.445 4.406 13.042 -0.1583 0.2805 0.1675 +15288TIP3 H1 487 6.432 4.312 13.051 0.4726 0.1248 -0.4788 +15288TIP3 H2 488 6.540 4.418 13.046 -0.1080 0.6689 -1.6254 +15289TIP3 OH2 489 5.666 9.943 14.249 -0.4876 0.3558 -0.0197 +15289TIP3 H1 490 5.718 9.895 14.313 -0.7029 1.4555 1.0153 +15289TIP3 H2 491 5.729 9.999 14.203 -0.3712 -0.2572 -0.6315 +15290TIP3 OH2 492 10.708 9.733 12.964 -0.1711 0.0285 -0.1341 +15290TIP3 H1 493 10.720 9.650 13.011 0.2601 -0.9649 -1.9192 +15290TIP3 H2 494 10.777 9.790 12.998 0.4490 -0.8364 0.0991 +15291TIP3 OH2 495 8.568 1.105 13.885 0.7804 -0.2737 0.4383 +15291TIP3 H1 496 8.599 1.195 13.885 -0.0723 0.0418 1.4822 +15291TIP3 H2 497 8.629 1.058 13.829 1.1736 0.9716 -0.1999 +15292TIP3 OH2 498 2.364 7.872 8.638 -0.3819 -0.3554 -0.0238 +15292TIP3 H1 499 2.456 7.877 8.612 -0.6510 -0.1914 -0.9704 +15292TIP3 H2 500 2.350 7.949 8.693 0.2233 -0.7758 0.7437 +15293TIP3 OH2 501 1.759 3.737 7.029 -0.1051 -0.5717 -0.1453 +15293TIP3 H1 502 1.795 3.665 6.976 -1.5058 -2.1663 0.9464 +15293TIP3 H2 503 1.696 3.780 6.971 2.0628 1.0456 -1.4342 +15294TIP3 OH2 504 10.842 8.967 7.159 -0.2638 -0.0560 -0.4105 +15294TIP3 H1 505 10.848 9.007 7.072 0.2320 1.3530 0.2427 +15294TIP3 H2 506 10.767 8.908 7.153 -0.3963 0.2094 -1.7152 +15295TIP3 OH2 507 5.408 6.285 12.293 0.0901 -0.0808 0.1129 +15295TIP3 H1 508 5.338 6.240 12.245 -0.0674 1.3714 -1.1079 +15295TIP3 H2 509 5.421 6.367 12.245 0.2823 1.2381 2.2676 +15296TIP3 OH2 510 7.213 3.968 10.241 -0.0956 0.3275 -0.2378 +15296TIP3 H1 511 7.121 3.993 10.228 -0.2170 0.3191 0.5471 +15296TIP3 H2 512 7.210 3.892 10.299 0.4435 1.1617 0.9328 +15297TIP3 OH2 513 10.535 5.796 13.903 0.0604 -0.8393 -0.4493 +15297TIP3 H1 514 10.505 5.705 13.908 -1.2309 -0.4084 -0.1503 +15297TIP3 H2 515 10.476 5.844 13.960 -0.9063 0.6052 -2.5612 +15298TIP3 OH2 516 4.169 10.481 9.103 0.1516 0.0749 0.0701 +15298TIP3 H1 517 4.213 10.498 9.186 1.1013 0.2771 -0.4465 +15298TIP3 H2 518 4.106 10.412 9.122 0.8698 -0.3929 0.7981 +15299TIP3 OH2 519 11.176 0.596 9.018 0.4239 0.2985 0.3329 +15299TIP3 H1 520 11.098 0.541 9.013 0.5368 0.1403 0.3088 +15299TIP3 H2 521 11.194 0.603 9.112 0.0811 0.7612 0.3683 +15300TIP3 OH2 522 0.880 10.747 11.016 0.0597 0.1109 0.3831 +15300TIP3 H1 523 0.962 10.785 11.047 0.1631 -0.4515 0.7945 +15300TIP3 H2 524 0.860 10.678 11.078 -0.8855 0.4406 0.4611 +15301TIP3 OH2 525 6.291 9.877 7.640 0.3159 -0.1546 0.4160 +15301TIP3 H1 526 6.283 9.933 7.718 -2.7923 0.3956 -0.1839 +15301TIP3 H2 527 6.211 9.894 7.590 0.4097 -3.3107 -1.0276 +15302TIP3 OH2 528 2.698 3.087 11.839 0.2190 0.3185 -0.2719 +15302TIP3 H1 529 2.621 3.109 11.891 -1.4138 -1.8717 -1.6139 +15302TIP3 H2 530 2.723 3.000 11.868 1.4485 0.4904 -0.7449 +15303TIP3 OH2 531 9.371 1.832 14.672 -0.1609 0.3268 0.4297 +15303TIP3 H1 532 9.296 1.788 14.711 -0.3366 -0.7632 -1.0542 +15303TIP3 H2 533 9.447 1.787 14.710 -0.2681 0.6412 1.0326 +15304TIP3 OH2 534 1.484 2.926 11.168 -0.2592 0.4095 -0.1484 +15304TIP3 H1 535 1.397 2.922 11.129 -0.6224 0.5328 0.6332 +15304TIP3 H2 536 1.498 2.838 11.203 0.0375 0.3193 -0.4849 +15305TIP3 OH2 537 7.877 2.213 9.423 -0.7311 -0.4639 -0.1304 +15305TIP3 H1 538 7.833 2.231 9.506 -2.3431 0.7227 -1.1777 +15305TIP3 H2 539 7.805 2.202 9.360 0.3382 3.1957 -2.2781 +15306TIP3 OH2 540 4.356 0.827 14.784 -0.5044 -0.0724 0.0702 +15306TIP3 H1 541 4.292 0.765 14.752 -0.5634 0.3832 -0.7266 +15306TIP3 H2 542 4.386 0.874 14.705 1.0399 -0.4962 0.3723 +15307TIP3 OH2 543 0.948 6.931 12.993 0.0101 0.5401 -0.1804 +15307TIP3 H1 544 0.952 6.891 13.080 1.7620 0.0775 -0.4358 +15307TIP3 H2 545 1.010 7.004 12.998 -0.1866 0.7579 -0.9133 +15308TIP3 OH2 546 5.166 6.776 14.023 0.2978 0.3930 -0.1084 +15308TIP3 H1 547 5.116 6.858 14.024 0.8951 0.7701 -0.9990 +15308TIP3 H2 548 5.246 6.796 13.976 0.0777 -0.9242 -1.1248 +15309TIP3 OH2 549 9.644 1.991 7.525 -0.0180 0.7283 -0.3026 +15309TIP3 H1 550 9.554 1.958 7.527 0.6716 -1.3449 2.2343 +15309TIP3 H2 551 9.649 2.051 7.600 1.3121 -1.1674 1.2084 +15310TIP3 OH2 552 4.264 2.983 11.916 0.0967 0.1421 0.4614 +15310TIP3 H1 553 4.250 2.995 11.822 0.9636 -1.7565 0.0460 +15310TIP3 H2 554 4.356 3.004 11.930 0.3521 -0.9962 0.5938 +15311TIP3 OH2 555 1.596 6.605 9.498 -0.1034 0.1465 0.4256 +15311TIP3 H1 556 1.685 6.574 9.514 2.0961 4.6120 -1.3402 +15311TIP3 H2 557 1.590 6.614 9.403 -1.8875 1.3333 0.5926 +15312TIP3 OH2 558 8.344 4.742 14.268 -0.8821 0.2956 0.5880 +15312TIP3 H1 559 8.361 4.793 14.189 -3.3157 0.5581 0.1303 +15312TIP3 H2 560 8.383 4.793 14.339 -1.4915 1.8023 -0.0964 +15313TIP3 OH2 561 0.797 4.870 7.658 0.6748 0.2421 -0.7552 +15313TIP3 H1 562 0.844 4.891 7.578 0.2021 -0.3280 -1.1898 +15313TIP3 H2 563 0.710 4.908 7.645 0.4168 -0.3389 -0.7544 +15314TIP3 OH2 564 4.009 0.433 11.475 -0.0315 0.6423 -0.4969 +15314TIP3 H1 565 4.095 0.413 11.438 -0.7394 -1.6294 -1.0433 +15314TIP3 H2 566 3.958 0.465 11.401 0.1392 1.3853 -0.3027 +15315TIP3 OH2 567 3.153 5.385 13.601 -0.5103 0.0380 -0.1933 +15315TIP3 H1 568 3.116 5.362 13.516 0.7703 1.0923 -1.0774 +15315TIP3 H2 569 3.086 5.441 13.641 -1.1427 -0.5028 -0.4889 +15316TIP3 OH2 570 6.898 1.986 13.363 0.4626 -0.1170 -0.2327 +15316TIP3 H1 571 6.949 2.035 13.298 0.2693 -0.5301 -0.7044 +15316TIP3 H2 572 6.851 1.920 13.311 -0.1804 -0.0461 0.2539 +15317TIP3 OH2 573 9.989 1.390 8.577 -0.8303 0.4086 -0.2032 +15317TIP3 H1 574 10.067 1.341 8.603 -0.9652 -1.0464 -2.3015 +15317TIP3 H2 575 9.924 1.370 8.644 0.3012 0.9818 1.1244 +15318TIP3 OH2 576 10.865 2.336 11.622 -0.4365 -0.3262 -0.0716 +15318TIP3 H1 577 10.921 2.259 11.620 1.7410 1.1655 -1.3137 +15318TIP3 H2 578 10.785 2.309 11.578 -0.7371 -2.5005 1.6462 +15319TIP3 OH2 579 10.599 10.116 7.215 0.1692 -0.4616 -0.4100 +15319TIP3 H1 580 10.533 10.175 7.252 1.8015 1.0190 0.2771 +15319TIP3 H2 581 10.574 10.108 7.123 -0.2862 1.0567 -0.4532 +15320TIP3 OH2 582 4.178 7.699 9.004 -0.2994 0.1414 0.6776 +15320TIP3 H1 583 4.264 7.666 9.029 0.5636 1.5827 -0.2566 +15320TIP3 H2 584 4.130 7.621 8.976 0.7178 -0.6731 1.1389 +15321TIP3 OH2 585 4.424 5.885 14.120 -0.0244 0.2010 0.6389 +15321TIP3 H1 586 4.370 5.869 14.197 -1.6105 -0.4067 -0.5547 +15321TIP3 H2 587 4.421 5.803 14.071 -1.8795 1.5628 -1.7252 +15322TIP3 OH2 588 8.784 3.058 10.507 0.1818 0.0113 -0.9088 +15322TIP3 H1 589 8.710 3.030 10.452 -3.4762 0.7705 3.1157 +15322TIP3 H2 590 8.836 2.979 10.519 -2.1051 -1.6030 -0.9617 +15323TIP3 OH2 591 5.957 1.771 9.494 0.1466 0.6756 0.3690 +15323TIP3 H1 592 5.875 1.780 9.445 0.5495 0.1044 -0.4224 +15323TIP3 H2 593 5.937 1.808 9.580 -1.9039 -2.1677 1.2829 +15324TIP3 OH2 594 0.733 7.144 10.216 -0.1760 0.3911 -0.2426 +15324TIP3 H1 595 0.659 7.127 10.157 0.0910 -0.7924 -0.2673 +15324TIP3 H2 596 0.769 7.057 10.234 -0.5615 0.6470 2.0809 +15325TIP3 OH2 597 10.004 9.460 9.455 0.0967 -0.0010 0.1073 +15325TIP3 H1 598 9.951 9.522 9.405 0.0238 0.4348 0.7148 +15325TIP3 H2 599 9.949 9.382 9.461 0.9898 -0.8991 -2.4053 +15326TIP3 OH2 600 6.800 11.147 8.166 -0.7275 -0.1384 0.0880 +15326TIP3 H1 601 6.881 11.100 8.187 -0.4856 -0.3515 -1.1904 +15326TIP3 H2 602 6.751 11.150 8.248 0.4612 -0.2345 0.8298 +15327TIP3 OH2 603 9.138 9.762 11.693 0.1899 0.0896 0.3130 +15327TIP3 H1 604 9.077 9.825 11.654 0.0330 0.3488 0.9640 +15327TIP3 H2 605 9.082 9.693 11.730 0.2530 0.5256 1.2584 +15328TIP3 OH2 606 7.757 3.338 8.035 0.3166 -0.1797 -0.1262 +15328TIP3 H1 607 7.852 3.344 8.043 0.1409 2.8760 1.1107 +15328TIP3 H2 608 7.725 3.334 8.125 -0.7415 0.9926 -0.4080 +15329TIP3 OH2 609 6.647 8.121 14.749 0.2481 -0.5631 -0.0315 +15329TIP3 H1 610 6.592 8.179 14.801 1.0177 0.3629 -0.2145 +15329TIP3 H2 611 6.590 8.048 14.725 -1.0511 0.6230 -0.6702 +15330TIP3 OH2 612 4.394 10.777 14.029 -0.5083 -0.0505 0.2259 +15330TIP3 H1 613 4.462 10.843 14.015 -1.0008 0.5717 0.7080 +15330TIP3 H2 614 4.339 10.782 13.952 0.5198 -1.2426 -0.6386 +15331TIP3 OH2 615 1.430 3.498 7.293 -0.6244 -0.0819 -0.0114 +15331TIP3 H1 616 1.373 3.456 7.358 -0.8416 -0.8835 -0.7036 +15331TIP3 H2 617 1.501 3.435 7.279 -0.4093 0.2264 -0.3209 +15332TIP3 OH2 618 2.318 6.539 9.121 0.1570 -0.0864 -0.0102 +15332TIP3 H1 619 2.408 6.568 9.110 -0.9833 3.4425 -1.5880 +15332TIP3 H2 620 2.282 6.537 9.032 -1.2222 -2.0533 0.5111 +15333TIP3 OH2 621 1.478 0.317 8.681 0.3389 0.1250 0.5933 +15333TIP3 H1 622 1.396 0.334 8.635 0.5817 -0.4274 -0.0675 +15333TIP3 H2 623 1.494 0.395 8.734 -0.5726 0.2646 0.6713 +15334TIP3 OH2 624 9.372 5.505 14.643 0.3906 -0.1105 0.1596 +15334TIP3 H1 625 9.424 5.474 14.569 -1.3033 -2.2272 -0.2320 +15334TIP3 H2 626 9.305 5.562 14.603 -0.2550 -0.9054 0.0807 +15335TIP3 OH2 627 10.980 4.279 11.746 -0.1940 -0.2789 0.3060 +15335TIP3 H1 628 10.951 4.309 11.659 -0.5085 -1.0660 0.1277 +15335TIP3 H2 629 11.029 4.353 11.781 0.4496 -0.1550 -0.7877 +15336TIP3 OH2 630 5.196 11.429 12.193 -0.2607 0.5844 -0.0261 +15336TIP3 H1 631 5.211 11.507 12.245 -0.8899 1.4884 -1.1657 +15336TIP3 H2 632 5.179 11.360 12.258 -0.0801 1.4627 0.9790 +15337TIP3 OH2 633 1.166 3.343 15.235 0.2713 -0.1579 -0.3798 +15337TIP3 H1 634 1.220 3.307 15.305 -0.9036 0.0646 0.6641 +15337TIP3 H2 635 1.223 3.406 15.191 -0.1990 2.9395 3.0481 +15338TIP3 OH2 636 0.808 7.969 7.577 0.4540 0.2224 0.6187 +15338TIP3 H1 637 0.895 7.981 7.540 0.9673 0.3119 1.8193 +15338TIP3 H2 638 0.815 7.889 7.629 -0.7479 -0.9270 -0.8912 +15339TIP3 OH2 639 2.360 4.358 9.210 0.0710 0.2836 0.2166 +15339TIP3 H1 640 2.308 4.419 9.262 -0.8266 -0.8371 0.6700 +15339TIP3 H2 641 2.376 4.285 9.269 1.0123 0.0078 -0.3664 +15340TIP3 OH2 642 11.085 10.489 10.429 0.1095 -0.3515 0.6591 +15340TIP3 H1 643 11.091 10.540 10.510 -1.4708 1.9499 -0.5497 +15340TIP3 H2 644 11.127 10.544 10.363 1.5509 -2.2739 -0.1151 +15341TIP3 OH2 645 6.467 7.600 8.267 0.3669 -0.0414 -0.4481 +15341TIP3 H1 646 6.378 7.563 8.268 0.8586 -1.2589 -0.5043 +15341TIP3 H2 647 6.502 7.579 8.354 0.3983 0.9724 -0.2062 +15342TIP3 OH2 648 6.530 7.662 14.381 0.1302 0.1826 -0.2281 +15342TIP3 H1 649 6.529 7.711 14.299 -1.2975 -0.3661 -0.5785 +15342TIP3 H2 650 6.438 7.647 14.400 0.4433 0.2774 1.4796 +15343TIP3 OH2 651 7.136 1.593 14.259 0.1436 -0.2988 -0.7350 +15343TIP3 H1 652 7.220 1.571 14.220 0.4883 -0.2534 -0.0391 +15343TIP3 H2 653 7.096 1.508 14.280 -0.9166 -0.3990 -2.9363 +15344TIP3 OH2 654 1.849 2.069 9.296 -0.0256 0.7078 -0.3919 +15344TIP3 H1 655 1.814 2.060 9.208 -0.8564 1.8195 -0.1945 +15344TIP3 H2 656 1.795 2.010 9.349 -1.9660 2.6855 -0.0217 +15345TIP3 OH2 657 1.188 0.664 8.981 0.1334 0.2322 0.0958 +15345TIP3 H1 658 1.122 0.608 9.023 -0.8374 0.5303 -0.9719 +15345TIP3 H2 659 1.190 0.743 9.036 0.5770 -0.3151 0.8796 +15346TIP3 OH2 660 1.604 4.473 11.088 -0.1828 0.1387 -0.1085 +15346TIP3 H1 661 1.578 4.558 11.123 1.1970 -0.0035 1.4183 +15346TIP3 H2 662 1.698 4.468 11.105 -0.4800 -2.3356 1.3196 +15347TIP3 OH2 663 8.936 10.918 14.394 -0.0853 0.2736 -0.1768 +15347TIP3 H1 664 8.893 11.002 14.381 -1.3076 -0.2449 0.3676 +15347TIP3 H2 665 8.865 10.854 14.392 0.9460 -0.9032 -1.7961 +15348TIP3 OH2 666 3.022 9.484 13.488 0.0227 -0.8103 -0.4429 +15348TIP3 H1 667 2.947 9.511 13.542 -0.0985 -1.8235 -0.0761 +15348TIP3 H2 668 3.062 9.566 13.460 -0.1411 -0.2475 0.8811 +15349TIP3 OH2 669 1.688 2.731 13.093 0.3162 -0.2590 -0.5033 +15349TIP3 H1 670 1.622 2.786 13.051 0.5460 -0.6627 -1.4128 +15349TIP3 H2 671 1.709 2.664 13.028 -0.3363 -1.7616 0.7863 +15350TIP3 OH2 672 5.588 3.368 9.224 -0.9408 0.0304 0.0201 +15350TIP3 H1 673 5.650 3.298 9.244 -0.4704 0.3277 -0.3907 +15350TIP3 H2 674 5.541 3.337 9.147 -3.3508 -1.5035 1.9458 +15351TIP3 OH2 675 10.964 8.395 12.963 0.6704 -0.1288 0.5665 +15351TIP3 H1 676 10.976 8.300 12.957 1.5878 -0.0192 0.5758 +15351TIP3 H2 677 10.874 8.409 12.935 0.5005 -1.0089 0.6293 +15352TIP3 OH2 678 8.490 0.243 8.397 -0.2454 0.2890 0.6903 +15352TIP3 H1 679 8.584 0.222 8.401 -0.5570 -0.9829 2.7348 +15352TIP3 H2 680 8.487 0.338 8.385 1.3321 0.5235 1.8057 +15353TIP3 OH2 681 5.779 7.986 8.718 -0.5397 0.4366 -0.6737 +15353TIP3 H1 682 5.848 7.999 8.653 -0.9421 1.5581 -0.9027 +15353TIP3 H2 683 5.720 7.922 8.678 1.3551 -2.1174 0.3558 +15354TIP3 OH2 684 8.249 1.829 12.306 -0.1811 -0.3795 0.2973 +15354TIP3 H1 685 8.238 1.901 12.245 -0.1529 0.3021 1.0783 +15354TIP3 H2 686 8.255 1.871 12.392 3.0989 -1.0211 0.5157 +15355TIP3 OH2 687 7.327 6.113 9.392 0.2602 -0.3319 -0.1975 +15355TIP3 H1 688 7.269 6.155 9.456 0.4050 -0.3611 -0.0478 +15355TIP3 H2 689 7.415 6.139 9.417 0.3546 -0.7640 -0.0724 +15356TIP3 OH2 690 9.618 3.685 8.238 -0.8546 -0.5024 0.1582 +15356TIP3 H1 691 9.685 3.735 8.283 -1.2918 1.0371 -0.8227 +15356TIP3 H2 692 9.566 3.751 8.192 -1.1719 -1.8862 -1.5677 +15357TIP3 OH2 693 3.080 7.578 11.746 0.0505 -0.1432 0.4621 +15357TIP3 H1 694 3.090 7.512 11.677 -1.4429 -0.2898 0.3473 +15357TIP3 H2 695 3.160 7.631 11.741 -0.9665 1.3953 -3.0703 +15358TIP3 OH2 696 3.161 10.825 8.188 -0.1824 -0.1944 0.1368 +15358TIP3 H1 697 3.087 10.765 8.195 -1.2674 0.9513 -0.9130 +15358TIP3 H2 698 3.190 10.817 8.097 -0.6706 1.1955 -0.1696 +15359TIP3 OH2 699 9.646 5.346 9.206 0.3945 -0.4354 0.2656 +15359TIP3 H1 700 9.678 5.261 9.236 -0.2057 -0.6432 0.3427 +15359TIP3 H2 701 9.722 5.388 9.167 0.4640 -1.4440 -0.7405 +15360TIP3 OH2 702 6.072 10.840 12.110 -0.2738 -0.5399 -0.4744 +15360TIP3 H1 703 6.028 10.890 12.041 -0.4861 -0.4917 -0.3048 +15360TIP3 H2 704 6.043 10.750 12.098 1.5172 -0.9767 -1.9177 +15361TIP3 OH2 705 8.012 1.147 13.997 -0.2682 0.2354 -0.2304 +15361TIP3 H1 706 8.106 1.136 13.984 -0.0789 1.0420 0.3603 +15361TIP3 H2 707 7.972 1.078 13.944 0.5395 1.5371 -2.6904 +15362TIP3 OH2 708 9.181 3.940 12.763 -0.1762 -0.4531 -0.0119 +15362TIP3 H1 709 9.259 3.977 12.804 -1.0742 0.2353 1.1499 +15362TIP3 H2 710 9.172 3.853 12.803 0.0347 -0.5555 -0.1895 +15363TIP3 OH2 711 2.663 1.183 9.394 -0.5550 -0.5094 -0.4276 +15363TIP3 H1 712 2.690 1.212 9.307 1.0387 -1.2538 -0.2148 +15363TIP3 H2 713 2.639 1.091 9.382 2.9690 -1.6919 0.4477 +15364TIP3 OH2 714 6.686 0.011 10.935 0.3572 0.2288 0.0761 +15364TIP3 H1 715 6.719 -0.033 11.013 2.0856 1.9990 0.4359 +15364TIP3 H2 716 6.754 0.074 10.912 -1.1941 1.4784 -1.4257 +15365TIP3 OH2 717 3.220 1.588 7.945 -0.0075 -0.1657 0.2053 +15365TIP3 H1 718 3.305 1.549 7.962 0.8292 1.8413 0.9974 +15365TIP3 H2 719 3.238 1.660 7.884 -1.4945 -1.0292 -1.3458 +15366TIP3 OH2 720 6.582 3.219 13.720 0.3767 0.0202 0.5633 +15366TIP3 H1 721 6.657 3.274 13.743 0.6779 -0.4193 0.6379 +15366TIP3 H2 722 6.512 3.281 13.698 0.9052 0.4354 0.0330 +15367TIP3 OH2 723 0.671 4.923 0.282 -0.5254 -0.4534 0.0770 +15367TIP3 H1 724 0.609 4.981 0.326 1.5514 0.5256 1.9357 +15367TIP3 H2 725 0.709 4.977 0.212 1.0384 0.3762 1.4861 +15368TIP3 OH2 726 3.195 2.926 10.904 0.3541 0.4328 0.0582 +15368TIP3 H1 727 3.163 2.912 10.815 0.1766 -0.9481 0.3125 +15368TIP3 H2 728 3.240 2.844 10.926 -0.3273 0.4318 1.5315 +15369TIP3 OH2 729 3.982 4.474 11.328 -0.2032 -0.0940 0.4704 +15369TIP3 H1 730 3.913 4.428 11.280 0.0391 -0.3214 0.3353 +15369TIP3 H2 731 3.941 4.501 11.410 -0.4605 -0.2026 0.3781 +15370TIP3 OH2 732 3.715 9.239 9.983 0.3334 0.6854 0.2528 +15370TIP3 H1 733 3.773 9.199 9.918 0.3413 0.8035 0.1847 +15370TIP3 H2 734 3.644 9.278 9.931 1.0416 1.9617 0.1921 +15371TIP3 OH2 735 10.409 4.425 12.787 0.2953 0.7039 -0.8462 +15371TIP3 H1 736 10.456 4.474 12.854 -1.7507 -0.2861 1.4791 +15371TIP3 H2 737 10.321 4.462 12.786 -0.8359 -1.7108 -0.1725 +15372TIP3 OH2 738 8.475 5.799 11.453 0.3496 0.2901 0.0723 +15372TIP3 H1 739 8.560 5.778 11.491 0.3023 2.2973 1.4561 +15372TIP3 H2 740 8.443 5.717 11.417 2.6605 -0.5984 -0.0707 +15373TIP3 OH2 741 8.781 9.101 21.419 0.0341 0.1959 0.9826 +15373TIP3 H1 742 8.695 9.131 21.390 0.1715 1.3686 1.7182 +15373TIP3 H2 743 8.842 9.166 21.381 0.7543 -1.3463 -0.6486 +15374TIP3 OH2 744 10.134 6.052 11.445 0.0425 0.2155 0.9139 +15374TIP3 H1 745 10.226 6.028 11.455 -0.2347 -0.3365 2.4846 +15374TIP3 H2 746 10.107 6.009 11.364 1.0087 -0.1535 0.7739 +15375TIP3 OH2 747 2.257 3.284 14.625 0.6899 -0.0496 0.1229 +15375TIP3 H1 748 2.264 3.244 14.712 -0.6672 1.8848 1.1987 +15375TIP3 H2 749 2.346 3.313 14.605 0.9239 -0.0319 1.1277 +15376TIP3 OH2 750 11.050 1.387 13.720 0.3902 -0.1896 0.1469 +15376TIP3 H1 751 11.090 1.473 13.736 0.3127 -0.3244 1.1889 +15376TIP3 H2 752 11.075 1.336 13.797 -2.2554 -0.1058 1.1427 +15377TIP3 OH2 753 1.032 5.196 9.479 -0.0008 -0.3886 -0.2168 +15377TIP3 H1 754 1.014 5.280 9.436 -1.9215 -0.9254 -0.5592 +15377TIP3 H2 755 1.122 5.175 9.452 -0.0970 0.7219 -1.5566 +15378TIP3 OH2 756 1.590 4.110 12.389 0.2255 -0.1065 0.3649 +15378TIP3 H1 757 1.682 4.086 12.400 0.1200 0.0781 1.8363 +15378TIP3 H2 758 1.562 4.139 12.476 -0.9349 0.8726 -0.3030 +15379TIP3 OH2 759 8.452 2.817 8.447 0.2596 -0.0329 -0.3587 +15379TIP3 H1 760 8.546 2.814 8.465 0.4021 -1.9887 -1.1961 +15379TIP3 H2 761 8.433 2.911 8.437 1.8008 0.5065 1.2479 +15380TIP3 OH2 762 4.138 8.299 13.804 -0.5018 -0.1707 0.1462 +15380TIP3 H1 763 4.212 8.247 13.771 -0.1557 -0.2844 1.0661 +15380TIP3 H2 764 4.134 8.279 13.897 0.3619 2.2890 0.7969 +15381TIP3 OH2 765 10.100 9.169 7.955 0.4757 0.0440 0.1714 +15381TIP3 H1 766 10.094 9.172 8.051 1.2246 -0.4331 0.2424 +15381TIP3 H2 767 10.033 9.106 7.929 -0.3209 0.8155 0.3077 +15382TIP3 OH2 768 0.890 10.938 12.423 0.3299 0.1996 -0.2993 +15382TIP3 H1 769 0.914 10.911 12.512 1.3299 -0.2604 -0.6868 +15382TIP3 H2 770 0.955 10.895 12.367 -0.6156 0.0343 -1.3048 +15383TIP3 OH2 771 1.856 0.857 3.065 0.0041 -0.2865 -0.6906 +15383TIP3 H1 772 1.915 0.811 3.126 1.1974 2.2859 0.2331 +15383TIP3 H2 773 1.816 0.787 3.014 3.0237 -2.2902 -0.5916 +15384TIP3 OH2 774 10.483 8.158 10.479 0.2768 -0.2247 -0.1110 +15384TIP3 H1 775 10.520 8.175 10.392 -0.8027 -1.2704 -0.7999 +15384TIP3 H2 776 10.520 8.074 10.505 0.6694 0.1294 0.4972 +15385TIP3 OH2 777 2.076 7.854 8.802 0.1702 0.1439 -0.0246 +15385TIP3 H1 778 2.118 7.788 8.747 -0.1097 -1.5683 1.7052 +15385TIP3 H2 779 1.985 7.854 8.772 0.2236 -0.0887 -0.1942 +15386TIP3 OH2 780 3.927 7.365 8.597 0.2766 -0.2498 -0.2277 +15386TIP3 H1 781 3.990 7.434 8.616 0.8617 -1.2927 1.8731 +15386TIP3 H2 782 3.971 7.310 8.532 1.4511 -0.8152 1.0155 +15387TIP3 OH2 783 4.987 7.414 11.739 -0.0457 0.3624 -0.0067 +15387TIP3 H1 784 5.042 7.348 11.698 -0.0239 1.3262 -1.6406 +15387TIP3 H2 785 5.047 7.466 11.792 -0.1331 -1.1255 1.6211 +15388TIP3 OH2 786 8.497 7.271 9.337 -0.3098 -0.1277 0.3198 +15388TIP3 H1 787 8.469 7.206 9.402 -1.5747 0.0501 -0.0104 +15388TIP3 H2 788 8.418 7.324 9.321 0.0198 -0.0546 -1.2198 +15389TIP3 OH2 789 3.205 2.981 14.082 -0.4735 -0.4826 -0.2499 +15389TIP3 H1 790 3.233 2.897 14.119 -2.3068 -0.8309 0.4424 +15389TIP3 H2 791 3.147 2.957 14.010 2.1487 0.2008 -2.7847 +15390TIP3 OH2 792 5.266 10.325 8.769 0.4538 0.8069 0.2152 +15390TIP3 H1 793 5.283 10.417 8.788 2.0298 0.8612 -1.2418 +15390TIP3 H2 794 5.308 10.309 8.685 -1.5735 -0.7473 -0.5999 +15391TIP3 OH2 795 10.486 8.189 14.160 -0.3226 0.1595 -0.4436 +15391TIP3 H1 796 10.526 8.276 14.156 1.4556 -0.6050 -0.6272 +15391TIP3 H2 797 10.561 8.129 14.160 -1.4371 -1.3404 1.2964 +15392TIP3 OH2 798 1.197 9.560 13.333 0.0528 -0.3861 0.1750 +15392TIP3 H1 799 1.231 9.485 13.380 -0.9223 -1.7950 -1.2693 +15392TIP3 H2 800 1.119 9.586 13.382 -0.7250 -1.5794 -0.4013 +15393TIP3 OH2 801 6.276 2.568 10.096 -0.0347 0.0173 -0.0499 +15393TIP3 H1 802 6.317 2.504 10.038 0.3974 -0.4501 0.7432 +15393TIP3 H2 803 6.241 2.635 10.038 1.1061 -0.0117 -0.8012 +15394TIP3 OH2 804 10.526 8.945 12.051 -0.7485 -0.1560 -0.0820 +15394TIP3 H1 805 10.566 8.965 11.967 -0.6680 -0.3491 -0.0903 +15394TIP3 H2 806 10.491 8.857 12.041 0.1287 -0.5794 0.4007 +15395TIP3 OH2 807 4.171 3.914 10.386 0.2542 0.2756 -0.2061 +15395TIP3 H1 808 4.239 3.976 10.411 -0.2309 0.2851 1.1590 +15395TIP3 H2 809 4.210 3.828 10.401 0.1590 0.2774 0.0592 +15396TIP3 OH2 810 8.625 7.108 13.137 -0.0942 -0.1787 -0.2240 +15396TIP3 H1 811 8.548 7.134 13.087 0.3245 -0.6017 -1.1030 +15396TIP3 H2 812 8.696 7.105 13.072 0.1084 -2.4222 0.0423 +15397TIP3 OH2 813 5.795 5.183 10.333 -0.1372 0.0153 0.5676 +15397TIP3 H1 814 5.772 5.096 10.366 1.5289 -0.4442 0.5815 +15397TIP3 H2 815 5.762 5.243 10.399 -1.5733 -0.5533 0.4189 +15398TIP3 OH2 816 2.388 10.837 12.280 -0.5095 -0.0056 -0.1085 +15398TIP3 H1 817 2.408 10.794 12.197 0.1239 -3.3099 1.6062 +15398TIP3 H2 818 2.332 10.775 12.326 -1.7696 2.2262 1.5526 +15399TIP3 OH2 819 1.692 8.812 8.284 -1.0300 0.4076 0.0465 +15399TIP3 H1 820 1.677 8.748 8.214 0.4332 1.8968 -1.7366 +15399TIP3 H2 821 1.771 8.860 8.256 -0.3933 1.0916 2.7294 +15400TIP3 OH2 822 6.818 6.499 13.337 -0.3212 -0.4866 0.4355 +15400TIP3 H1 823 6.885 6.508 13.270 -0.0646 0.3471 0.7877 +15400TIP3 H2 824 6.843 6.562 13.405 0.4244 -2.5650 2.1842 +15401TIP3 OH2 825 8.168 9.269 12.322 -0.0333 0.0163 0.1974 +15401TIP3 H1 826 8.212 9.339 12.274 1.7406 0.3404 2.1682 +15401TIP3 H2 827 8.102 9.313 12.375 2.1585 0.5136 2.6700 +15402TIP3 OH2 828 4.369 10.345 14.326 0.2675 0.1368 0.1356 +15402TIP3 H1 829 4.369 10.436 14.297 -1.5519 0.1174 -0.0736 +15402TIP3 H2 830 4.378 10.293 14.246 -2.1060 0.1306 -0.2190 +15403TIP3 OH2 831 10.798 10.151 9.258 0.4155 0.0940 -0.1980 +15403TIP3 H1 832 10.885 10.147 9.297 0.6107 0.3507 -0.6047 +15403TIP3 H2 833 10.740 10.172 9.330 0.8519 1.1697 -0.1535 +15404TIP3 OH2 834 0.284 8.730 10.274 -0.5087 0.5420 0.0789 +15404TIP3 H1 835 0.365 8.780 10.268 0.3744 -0.8530 -0.2362 +15404TIP3 H2 836 0.254 8.720 10.184 -0.6856 0.5209 0.1382 +15405TIP3 OH2 837 3.970 4.226 9.424 0.1229 -0.3566 -0.4851 +15405TIP3 H1 838 3.918 4.146 9.425 -0.7547 0.2046 0.6368 +15405TIP3 H2 839 4.010 4.230 9.511 1.2715 -0.2689 -0.9973 +15406TIP3 OH2 840 10.873 10.504 12.947 0.6416 -0.8491 0.1835 +15406TIP3 H1 841 10.927 10.510 12.868 -0.5700 -1.0750 -0.6880 +15406TIP3 H2 842 10.784 10.493 12.915 -0.4682 2.7192 1.4681 +15407TIP3 OH2 843 6.084 0.606 11.806 0.3592 0.2514 0.4774 +15407TIP3 H1 844 6.115 0.621 11.896 0.2363 0.9267 0.4128 +15407TIP3 H2 845 6.061 0.693 11.774 -1.8201 -0.2255 0.6010 +15408TIP3 OH2 846 10.056 2.539 10.556 -0.4725 0.5770 -0.2211 +15408TIP3 H1 847 10.027 2.621 10.596 1.4606 1.3563 -0.3101 +15408TIP3 H2 848 10.131 2.564 10.502 0.1695 -1.2469 -0.2472 +15409TIP3 OH2 849 11.373 4.131 12.442 -0.1078 0.4291 -0.1624 +15409TIP3 H1 850 11.399 4.211 12.396 0.2364 0.7368 0.5659 +15409TIP3 H2 851 11.420 4.134 12.525 -0.9623 0.0347 0.3518 +15410TIP3 OH2 852 9.966 6.359 11.771 0.3506 -0.2156 -0.4912 +15410TIP3 H1 853 9.907 6.319 11.835 -0.0643 0.1188 -0.6585 +15410TIP3 H2 854 9.948 6.452 11.777 -0.9211 -0.2827 -2.2428 +15411TIP3 OH2 855 2.324 5.901 14.293 -1.0523 0.4055 0.1253 +15411TIP3 H1 856 2.238 5.871 14.320 -0.6640 0.7273 1.8626 +15411TIP3 H2 857 2.376 5.901 14.374 -0.4960 3.8078 -0.0615 +15412TIP3 OH2 858 5.253 7.894 11.075 0.2880 -0.4217 -0.0165 +15412TIP3 H1 859 5.262 7.814 11.023 -3.2690 -0.2316 -1.1802 +15412TIP3 H2 860 5.188 7.872 11.142 -0.3047 1.2755 0.0144 +15413TIP3 OH2 861 2.136 3.747 13.278 0.2648 -0.2588 0.4059 +15413TIP3 H1 862 2.156 3.841 13.282 0.6324 -0.3419 0.5449 +15413TIP3 H2 863 2.147 3.724 13.186 -1.6563 0.2294 0.0195 +15414TIP3 OH2 864 3.329 2.371 12.272 0.2145 0.0601 0.3640 +15414TIP3 H1 865 3.318 2.370 12.367 0.7223 2.2726 0.5019 +15414TIP3 H2 866 3.417 2.407 12.258 0.0225 0.0905 -0.9522 +15415TIP3 OH2 867 4.937 6.638 14.294 1.0428 0.1192 0.0084 +15415TIP3 H1 868 5.029 6.647 14.319 0.5791 1.7686 1.3577 +15415TIP3 H2 869 4.903 6.727 14.298 -0.4969 -0.3960 -0.9878 +15416TIP3 OH2 870 8.171 5.976 7.563 -0.3415 0.3317 0.0307 +15416TIP3 H1 871 8.189 5.952 7.472 2.0432 -0.7384 0.7074 +15416TIP3 H2 872 8.249 6.023 7.591 -0.5551 -0.3054 1.8160 +15417TIP3 OH2 873 3.396 7.955 13.183 -0.1845 -0.1758 -0.1156 +15417TIP3 H1 874 3.300 7.955 13.188 -0.2801 -2.8660 -0.3520 +15417TIP3 H2 875 3.415 7.940 13.090 0.3208 -2.4888 0.2838 +15418TIP3 OH2 876 8.889 9.841 11.879 0.2147 0.2688 -0.3053 +15418TIP3 H1 877 8.899 9.748 11.858 -1.5860 -0.0100 -0.0504 +15418TIP3 H2 878 8.867 9.842 11.972 4.3098 1.2609 0.8463 +15419TIP3 OH2 879 8.789 5.177 9.608 -0.5401 -0.3806 0.6123 +15419TIP3 H1 880 8.715 5.236 9.624 -1.3257 -0.6610 -1.5699 +15419TIP3 H2 881 8.749 5.090 9.600 0.0418 -0.5917 -0.1917 +15420TIP3 OH2 882 1.067 7.695 13.914 0.2683 -0.5806 0.0254 +15420TIP3 H1 883 1.065 7.601 13.932 0.8274 -0.8629 -1.3014 +15420TIP3 H2 884 1.159 7.715 13.897 0.1348 0.1783 0.1454 +15421TIP3 OH2 885 5.191 2.437 8.760 0.1519 0.4294 0.9090 +15421TIP3 H1 886 5.181 2.513 8.818 0.6253 0.8881 0.3981 +15421TIP3 H2 887 5.190 2.474 8.671 1.8654 0.0296 0.6807 +15422TIP3 OH2 888 0.098 10.020 8.549 -0.0531 -0.0402 -0.7127 +15422TIP3 H1 889 0.008 10.048 8.535 -0.1094 0.5034 0.6167 +15422TIP3 H2 890 0.092 9.926 8.567 -0.3514 0.0005 -0.5976 +15423TIP3 OH2 891 1.287 10.749 8.586 -0.0832 -0.2219 -0.3664 +15423TIP3 H1 892 1.285 10.794 8.502 -2.0688 0.8796 0.2075 +15423TIP3 H2 893 1.213 10.688 8.582 -0.4991 0.1871 0.7466 +15424TIP3 OH2 894 6.270 0.590 10.953 -0.3119 -0.5501 0.2729 +15424TIP3 H1 895 6.184 0.549 10.941 -0.2671 -1.1977 1.8437 +15424TIP3 H2 896 6.254 0.658 11.019 0.1890 0.0137 -0.1852 +15425TIP3 OH2 897 7.677 2.996 12.300 -0.4964 0.3271 -0.2727 +15425TIP3 H1 898 7.648 2.923 12.246 0.3537 -1.1698 1.2012 +15425TIP3 H2 899 7.753 3.032 12.254 -1.2157 0.6026 -1.2518 +15426TIP3 OH2 900 0.625 4.301 14.349 0.3233 -0.1917 -0.0590 +15426TIP3 H1 901 0.647 4.208 14.340 0.1199 -0.1258 -1.4105 +15426TIP3 H2 902 0.618 4.314 14.444 3.0460 -0.9225 0.3470 +15427TIP3 OH2 903 8.686 4.348 14.228 0.0713 -0.6331 0.6896 +15427TIP3 H1 904 8.704 4.397 14.308 -0.0456 0.2909 0.1702 +15427TIP3 H2 905 8.703 4.411 14.157 -3.0101 -0.3160 0.0824 +15428TIP3 OH2 906 1.586 5.213 7.428 0.4944 0.0554 -0.7197 +15428TIP3 H1 907 1.516 5.150 7.417 -0.2717 0.6523 0.5467 +15428TIP3 H2 908 1.542 5.296 7.445 1.4927 0.3775 0.4476 +15429TIP3 OH2 909 3.283 2.341 11.769 -0.4858 0.0909 -0.2117 +15429TIP3 H1 910 3.290 2.280 11.695 -2.7635 -1.1625 0.5179 +15429TIP3 H2 911 3.359 2.398 11.759 -1.3589 0.9110 -4.3689 +15430TIP3 OH2 912 2.879 3.895 10.458 0.3434 0.3987 -0.1112 +15430TIP3 H1 913 2.882 3.847 10.541 1.9920 0.9977 0.2098 +15430TIP3 H2 914 2.964 3.879 10.418 0.2452 1.5993 -0.8498 +15431TIP3 OH2 915 4.364 3.793 12.642 0.0510 -0.2313 0.0389 +15431TIP3 H1 916 4.383 3.836 12.725 1.0830 -1.1626 0.3061 +15431TIP3 H2 917 4.288 3.739 12.660 -0.9451 1.0464 -0.1670 +15432TIP3 OH2 918 4.685 9.929 8.601 0.0365 0.5255 -0.5498 +15432TIP3 H1 919 4.697 9.853 8.658 0.8130 0.5284 -0.6980 +15432TIP3 H2 920 4.606 9.971 8.634 -0.2067 -0.1510 -0.2473 +15433TIP3 OH2 921 6.366 0.027 13.090 -0.0132 0.1977 0.0690 +15433TIP3 H1 922 6.349 0.078 13.011 1.5261 1.6071 0.5771 +15433TIP3 H2 923 6.390 -0.060 13.058 -1.0906 0.2468 -0.9141 +15434TIP3 OH2 924 4.833 2.673 12.962 -0.3668 0.2795 -0.1693 +15434TIP3 H1 925 4.752 2.628 12.941 0.0228 -0.2150 -0.6382 +15434TIP3 H2 926 4.806 2.748 13.016 -1.2136 0.6175 -1.0458 +15435TIP3 OH2 927 8.042 1.719 10.160 0.1136 -0.4816 0.0881 +15435TIP3 H1 928 8.100 1.655 10.202 2.2354 0.4389 -1.2214 +15435TIP3 H2 929 7.996 1.761 10.232 1.8157 -0.6259 1.3192 +15436TIP3 OH2 930 2.633 1.953 14.455 -0.3195 0.4570 0.1632 +15436TIP3 H1 931 2.572 1.880 14.448 -0.7860 0.8207 0.4102 +15436TIP3 H2 932 2.641 1.969 14.549 2.3258 -1.3892 0.3546 +15437TIP3 OH2 933 1.248 9.004 7.568 0.0943 0.0200 0.4109 +15437TIP3 H1 934 1.183 8.935 7.558 0.0836 0.1916 -0.7774 +15437TIP3 H2 935 1.331 8.962 7.546 0.0767 0.4026 -0.3994 +15438TIP3 OH2 936 6.492 1.790 14.248 0.6665 -0.2027 -0.0259 +15438TIP3 H1 937 6.560 1.757 14.308 1.6788 -0.1393 -1.1018 +15438TIP3 H2 938 6.410 1.765 14.290 1.3503 -0.4898 1.2039 +15439TIP3 OH2 939 10.062 0.752 11.780 0.1661 0.0315 0.1773 +15439TIP3 H1 940 10.128 0.691 11.747 -0.0527 -0.2791 0.3056 +15439TIP3 H2 941 9.990 0.696 11.809 1.0211 0.1410 2.7754 +15440TIP3 OH2 942 1.132 10.713 8.220 -0.1523 -0.7278 -0.3928 +15440TIP3 H1 943 1.063 10.778 8.208 0.2305 0.2025 1.9113 +15440TIP3 H2 944 1.213 10.761 8.207 0.1182 -0.9067 0.5449 +15441TIP3 OH2 945 6.657 4.164 8.756 -0.5259 0.0829 0.2738 +15441TIP3 H1 946 6.733 4.195 8.707 -0.7298 -0.4192 -0.3736 +15441TIP3 H2 947 6.687 4.082 8.796 -0.3599 0.4910 1.0036 +15442TIP3 OH2 948 4.575 8.017 8.280 -0.0239 -0.2494 0.1449 +15442TIP3 H1 949 4.662 8.012 8.319 0.3271 0.0385 -0.5763 +15442TIP3 H2 950 4.544 7.926 8.280 0.5645 -0.4595 -0.2102 +15443TIP3 OH2 951 4.938 6.834 13.271 0.2140 -0.1822 -0.5021 +15443TIP3 H1 952 4.988 6.780 13.211 0.1262 -0.0503 -0.6948 +15443TIP3 H2 953 4.910 6.909 13.218 -2.0121 -1.2762 -1.0128 +15444TIP3 OH2 954 1.717 10.254 10.672 -0.3598 -0.0462 0.3601 +15444TIP3 H1 955 1.789 10.306 10.636 -0.2475 -1.9418 -2.4705 +15444TIP3 H2 956 1.735 10.250 10.766 2.6397 0.4046 -0.1011 +15445TIP3 OH2 957 3.101 10.899 11.647 -0.0356 -0.4826 -0.0404 +15445TIP3 H1 958 3.063 10.986 11.636 0.8297 -0.0476 0.3615 +15445TIP3 H2 959 3.138 10.900 11.735 0.9024 -0.9025 -0.4219 +15446TIP3 OH2 960 8.103 8.503 10.176 0.1470 -0.2787 0.0483 +15446TIP3 H1 961 8.172 8.475 10.116 -0.0371 -0.4166 -0.1032 +15446TIP3 H2 962 8.141 8.492 10.263 0.6704 0.5957 -0.0585 +15447TIP3 OH2 963 3.538 10.878 11.979 -0.1869 -0.2629 0.8074 +15447TIP3 H1 964 3.526 10.902 11.887 0.4806 -0.2654 0.7129 +15447TIP3 H2 965 3.506 10.789 11.985 -0.2683 -0.2488 0.5805 +15448TIP3 OH2 966 5.056 10.027 7.244 -0.5426 0.3165 -0.0499 +15448TIP3 H1 967 5.132 10.040 7.186 -0.6297 1.0142 -0.0165 +15448TIP3 H2 968 4.984 10.005 7.185 0.0516 -2.2192 0.0360 +15449TIP3 OH2 969 5.682 4.271 12.095 -0.1192 0.3224 -0.3091 +15449TIP3 H1 970 5.657 4.297 12.006 -0.2285 -0.9881 -0.6838 +15449TIP3 H2 971 5.709 4.352 12.137 -0.2426 0.9949 -1.4815 +15450TIP3 OH2 972 9.039 4.921 14.582 -0.1418 0.0140 -0.2651 +15450TIP3 H1 973 9.049 4.874 14.665 1.2287 -0.5470 -0.7201 +15450TIP3 H2 974 9.095 4.999 14.592 -1.1422 0.7348 -0.1214 +15451TIP3 OH2 975 2.372 2.239 8.533 -0.1542 -0.8728 0.4342 +15451TIP3 H1 976 2.289 2.191 8.526 0.2242 -1.5142 0.2186 +15451TIP3 H2 977 2.429 2.180 8.581 -0.4911 0.5010 2.6202 +15452TIP3 OH2 978 6.207 7.112 14.118 -1.0564 -0.2877 0.6730 +15452TIP3 H1 979 6.189 7.059 14.196 0.3059 -2.3328 -0.3087 +15452TIP3 H2 980 6.121 7.142 14.088 -1.8611 -1.7787 1.4181 +15453TIP3 OH2 981 0.506 0.231 8.235 0.3025 -0.3050 0.3096 +15453TIP3 H1 982 0.464 0.296 8.178 -1.4292 -0.4476 1.3466 +15453TIP3 H2 983 0.529 0.159 8.177 0.0343 0.2229 -0.4732 +15454TIP3 OH2 984 3.062 2.488 11.706 0.0109 0.2391 -0.4365 +15454TIP3 H1 985 3.138 2.432 11.723 0.3307 -0.4718 -3.5214 +15454TIP3 H2 986 3.099 2.567 11.667 -0.6866 1.0040 0.4235 +15455TIP3 OH2 987 1.191 6.060 9.350 -0.4176 0.1992 0.2154 +15455TIP3 H1 988 1.170 6.150 9.373 -0.8110 -0.3216 2.0254 +15455TIP3 H2 989 1.191 6.059 9.254 0.6173 2.3365 0.1352 +15456TIP3 OH2 990 0.097 10.035 11.710 0.4004 0.2558 -0.2892 +15456TIP3 H1 991 0.125 10.071 11.626 -0.2379 -0.6977 -0.9246 +15456TIP3 H2 992 0.179 10.010 11.753 0.7005 0.2870 -0.8327 +15457TIP3 OH2 993 6.916 11.232 9.331 -0.1606 -0.1132 0.1393 +15457TIP3 H1 994 7.006 11.217 9.300 -0.2168 -1.5950 0.6316 +15457TIP3 H2 995 6.879 11.144 9.341 -0.8960 0.3931 2.1888 +15458TIP3 OH2 996 1.133 9.658 7.491 0.5557 0.1486 0.0473 +15458TIP3 H1 997 1.199 9.726 7.506 0.7395 -0.1911 0.8152 +15458TIP3 H2 998 1.060 9.682 7.549 1.0714 -0.9001 1.1670 +15459TIP3 OH2 999 3.399 1.861 9.904 -0.0262 0.0919 -0.6245 +15459TIP3 H1 1000 3.352 1.907 9.974 1.9546 -1.1201 1.6415 +15459TIP3 H2 1001 3.458 1.926 9.867 0.3033 0.2608 0.1904 +15460TIP3 OH2 1002 3.467 10.077 8.438 -0.3897 1.0906 0.3297 +15460TIP3 H1 1003 3.450 10.025 8.359 -0.8255 1.9622 -0.1593 +15460TIP3 H2 1004 3.536 10.029 8.483 1.3889 1.6583 -1.6173 +15461TIP3 OH2 1005 4.634 9.457 10.680 -0.5409 -0.5896 -0.2151 +15461TIP3 H1 1006 4.695 9.389 10.710 0.0288 -0.7075 -1.5229 +15461TIP3 H2 1007 4.555 9.409 10.655 0.1782 -0.9485 -1.9900 +15462TIP3 OH2 1008 1.861 10.597 9.910 -0.1197 -0.1945 -0.4527 +15462TIP3 H1 1009 1.838 10.527 9.972 -0.7511 0.3859 -0.0224 +15462TIP3 H2 1010 1.916 10.656 9.960 -0.2620 0.0421 -0.5729 +15463TIP3 OH2 1011 0.111 5.424 9.916 -0.0036 0.1959 -0.4314 +15463TIP3 H1 1012 0.104 5.487 9.845 1.8302 1.2970 0.2900 +15463TIP3 H2 1013 0.122 5.339 9.872 1.4268 0.8884 -1.5165 +15464TIP3 OH2 1014 10.933 10.454 13.742 0.0303 -0.1492 0.3044 +15464TIP3 H1 1015 10.953 10.507 13.819 -1.8352 -0.3628 1.0007 +15464TIP3 H2 1016 11.009 10.398 13.731 1.5867 1.8673 0.2150 +15465TIP3 OH2 1017 11.171 8.233 12.780 -0.0719 -0.3453 0.0062 +15465TIP3 H1 1018 11.136 8.153 12.741 -2.0566 -1.4019 3.4627 +15465TIP3 H2 1019 11.217 8.203 12.859 2.5699 1.7030 -0.6191 +15466TIP3 OH2 1020 6.796 1.300 13.583 -0.4516 -0.0892 -0.7631 +15466TIP3 H1 1021 6.866 1.235 13.591 -0.6413 -0.5308 -2.4140 +15466TIP3 H2 1022 6.843 1.384 13.576 -0.1647 -0.1828 -0.0968 +15467TIP3 OH2 1023 2.409 3.661 7.887 -0.4126 0.9468 0.1900 +15467TIP3 H1 1024 2.334 3.607 7.910 -0.1734 0.7860 0.6142 +15467TIP3 H2 1025 2.377 3.721 7.820 -0.7311 0.4173 -0.1307 +15468TIP3 OH2 1026 10.759 5.362 11.600 -0.0621 -0.2418 0.4887 +15468TIP3 H1 1027 10.700 5.325 11.665 0.0374 0.0950 0.7742 +15468TIP3 H2 1028 10.792 5.286 11.551 -1.1980 -0.3867 -0.0906 +15469TIP3 OH2 1029 1.270 6.349 14.364 -1.3665 -0.0684 0.5188 +15469TIP3 H1 1030 1.307 6.262 14.383 1.3400 0.9824 0.4452 +15469TIP3 H2 1031 1.240 6.381 14.450 -0.0599 -0.0980 1.0084 +15470TIP3 OH2 1032 3.521 5.081 13.177 -0.1011 -0.2940 0.2249 +15470TIP3 H1 1033 3.523 5.157 13.119 -0.3856 1.4115 2.3186 +15470TIP3 H2 1034 3.573 5.015 13.132 -1.9051 0.1783 -2.8585 +15471TIP3 OH2 1035 10.724 5.961 8.453 -0.2040 -0.4289 0.1532 +15471TIP3 H1 1036 10.772 6.009 8.385 -0.4227 -0.2983 0.0905 +15471TIP3 H2 1037 10.781 5.967 8.530 -0.4341 0.3335 0.2770 +15472TIP3 OH2 1038 3.778 5.436 13.346 0.3092 -0.0593 0.3026 +15472TIP3 H1 1039 3.802 5.343 13.337 -0.9802 -0.4657 0.8050 +15472TIP3 H2 1040 3.792 5.473 13.259 1.7242 -0.5000 0.3308 +15473TIP3 OH2 1041 6.033 0.121 14.964 0.5863 0.7085 0.8224 +15473TIP3 H1 1042 6.089 0.194 14.939 0.4373 0.4686 -0.2224 +15473TIP3 H2 1043 5.953 0.162 14.995 0.3128 0.9923 -0.2293 +15474TIP3 OH2 1044 10.481 11.399 8.652 -0.2556 0.5896 -0.1367 +15474TIP3 H1 1045 10.436 11.474 8.613 -0.0132 0.0346 -1.5288 +15474TIP3 H2 1046 10.473 11.329 8.587 -0.2304 -0.5156 1.0118 +15475TIP3 OH2 1047 7.235 10.554 10.957 -0.0409 0.3968 0.0487 +15475TIP3 H1 1048 7.157 10.539 11.012 0.7733 1.5027 1.5946 +15475TIP3 H2 1049 7.238 10.649 10.947 -0.4450 0.2124 -2.4357 +15476TIP3 OH2 1050 5.526 0.956 10.809 -0.1293 -0.2229 -0.5217 +15476TIP3 H1 1051 5.459 0.890 10.788 -0.7498 0.3088 -0.2376 +15476TIP3 H2 1052 5.581 0.959 10.730 -0.9180 -0.0914 -1.0823 +15477TIP3 OH2 1053 2.533 11.507 12.605 0.7763 0.4580 -0.1695 +15477TIP3 H1 1054 2.573 11.495 12.691 -0.6405 0.7415 0.5722 +15477TIP3 H2 1055 2.588 11.572 12.561 2.3751 -0.7973 -0.0895 +15478TIP3 OH2 1056 1.257 5.896 9.960 0.3921 0.2076 -0.1197 +15478TIP3 H1 1057 1.217 5.960 9.900 1.0141 -0.0901 -0.8677 +15478TIP3 H2 1058 1.351 5.907 9.947 0.5510 0.5903 1.3005 +15479TIP3 OH2 1059 9.014 6.845 11.750 0.1665 0.7610 -0.2787 +15479TIP3 H1 1060 9.066 6.890 11.683 2.3353 -0.7447 0.2877 +15479TIP3 H2 1061 8.967 6.777 11.703 1.0326 0.2481 -0.4268 +15480TIP3 OH2 1062 2.758 9.972 10.008 0.1695 0.1713 -0.0761 +15480TIP3 H1 1063 2.672 10.002 9.979 0.1403 -0.1380 -0.3267 +15480TIP3 H2 1064 2.800 10.050 10.043 0.0281 0.4648 -0.5369 +15481TIP3 OH2 1065 9.051 11.242 12.493 -0.3987 0.1692 -0.0915 +15481TIP3 H1 1066 9.129 11.276 12.536 -0.3609 -1.0295 0.8543 +15481TIP3 H2 1067 9.085 11.198 12.415 0.0978 -1.5864 1.0418 +15482TIP3 OH2 1068 2.880 5.163 8.523 -0.4057 0.2303 -0.3323 +15482TIP3 H1 1069 2.817 5.227 8.554 -1.6531 0.1090 -2.4216 +15482TIP3 H2 1070 2.939 5.213 8.467 0.0207 -0.0490 -0.1388 +15483TIP3 OH2 1071 2.125 5.803 10.971 -0.0900 -0.3113 -0.3217 +15483TIP3 H1 1072 2.079 5.719 10.968 0.6245 -0.7765 0.9740 +15483TIP3 H2 1073 2.171 5.808 10.887 -0.4652 -1.0365 -0.5781 +15484TIP3 OH2 1074 3.305 7.402 8.334 0.0616 0.3349 -0.2150 +15484TIP3 H1 1075 3.256 7.460 8.275 0.0427 -0.3160 -0.8577 +15484TIP3 H2 1076 3.237 7.347 8.374 0.1673 0.1315 -0.3155 +15485TIP3 OH2 1077 5.838 2.904 9.373 0.7602 -0.1506 -0.5811 +15485TIP3 H1 1078 5.890 2.832 9.409 0.7846 -1.0387 -2.3053 +15485TIP3 H2 1079 5.900 2.976 9.363 1.0247 -0.2936 -0.0222 +15486TIP3 OH2 1080 2.599 8.148 14.092 -0.0075 -0.6248 -0.2623 +15486TIP3 H1 1081 2.579 8.170 14.183 0.6093 1.5280 -0.5966 +15486TIP3 H2 1082 2.648 8.223 14.059 -0.6120 -1.1438 -2.5265 +15487TIP3 OH2 1083 7.055 8.534 14.955 -0.5189 0.7577 -0.5697 +15487TIP3 H1 1084 7.058 8.602 14.888 -0.1833 0.3688 -0.9587 +15487TIP3 H2 1085 7.037 8.453 14.906 0.4751 0.3527 -0.2947 +15488TIP3 OH2 1086 3.024 4.440 12.427 -0.1979 0.1293 0.1349 +15488TIP3 H1 1087 3.112 4.407 12.413 -0.5531 -0.0779 -1.9849 +15488TIP3 H2 1088 2.990 4.390 12.501 1.1312 -0.4297 0.3819 +15489TIP3 OH2 1089 0.511 3.919 10.633 0.6231 -0.0652 -0.1112 +15489TIP3 H1 1090 0.604 3.915 10.609 0.4111 0.1426 -1.0233 +15489TIP3 H2 1091 0.492 4.012 10.636 0.4502 -0.1084 0.0963 +15490TIP3 OH2 1092 9.983 3.236 9.518 0.7197 -0.5315 -0.3978 +15490TIP3 H1 1093 9.957 3.161 9.464 -0.5913 -0.9757 0.7901 +15490TIP3 H2 1094 9.905 3.292 9.520 0.9549 -0.2208 0.5225 +15491TIP3 OH2 1095 7.173 7.994 12.479 -0.3099 -0.1997 0.4867 +15491TIP3 H1 1096 7.132 7.958 12.400 -1.9445 0.0946 1.1593 +15491TIP3 H2 1097 7.212 8.077 12.450 0.4192 -0.7976 -0.3121 +15492TIP3 OH2 1098 0.911 5.223 12.056 0.7798 -0.2896 0.1376 +15492TIP3 H1 1099 0.883 5.145 12.103 0.6799 0.0351 0.6294 +15492TIP3 H2 1100 1.006 5.213 12.046 0.8679 -0.1657 0.7938 +15493TIP3 OH2 1101 3.516 3.846 10.091 0.0439 -0.6437 0.5710 +15493TIP3 H1 1102 3.467 3.896 10.025 -0.0107 1.4622 2.0853 +15493TIP3 H2 1103 3.473 3.761 10.095 -2.8961 0.7494 1.0914 +15494TIP3 OH2 1104 4.938 2.246 14.865 0.7012 -0.1656 0.1121 +15494TIP3 H1 1105 4.914 2.203 14.783 -2.3229 0.1773 0.6911 +15494TIP3 H2 1106 4.952 2.175 14.927 -1.2594 -0.4530 0.2967 +15495TIP3 OH2 1107 3.566 8.848 12.905 -0.7325 0.0543 0.3907 +15495TIP3 H1 1108 3.650 8.871 12.866 -0.6027 0.5349 0.9391 +15495TIP3 H2 1109 3.533 8.776 12.851 -0.1112 0.0626 -0.0075 +15496TIP3 OH2 1110 2.069 2.259 8.498 -0.1263 -0.2539 0.4096 +15496TIP3 H1 1111 2.030 2.241 8.412 1.7260 2.3969 -1.1214 +15496TIP3 H2 1112 1.995 2.290 8.551 -0.9457 0.1836 -0.9193 +15497TIP3 OH2 1113 10.764 11.136 8.674 0.0567 1.2169 0.1225 +15497TIP3 H1 1114 10.701 11.162 8.741 -0.1481 1.3460 -0.1198 +15497TIP3 H2 1115 10.729 11.172 8.593 0.5930 1.5427 0.0290 +15498TIP3 OH2 1116 2.325 4.704 11.087 -0.0472 -0.2298 0.1549 +15498TIP3 H1 1117 2.312 4.761 11.163 2.2581 -0.4426 0.7783 +15498TIP3 H2 1118 2.273 4.744 11.018 1.8798 3.0162 0.3990 +15499TIP3 OH2 1119 1.850 7.266 11.293 -0.1449 -0.4259 0.4020 +15499TIP3 H1 1120 1.817 7.310 11.214 -0.0671 0.5400 0.8880 +15499TIP3 H2 1121 1.855 7.174 11.269 -1.6595 -0.3750 -0.2058 +15500TIP3 OH2 1122 1.899 6.304 8.931 0.2376 0.2224 -0.1601 +15500TIP3 H1 1123 1.857 6.263 9.006 1.9157 1.8760 1.8011 +15500TIP3 H2 1124 1.965 6.240 8.903 0.8604 0.3236 1.0016 +15501TIP3 OH2 1125 9.819 7.204 10.649 0.3591 0.3990 -0.8725 +15501TIP3 H1 1126 9.732 7.234 10.675 0.5342 0.7659 -0.7022 +15501TIP3 H2 1127 9.878 7.275 10.675 0.8590 -0.3423 0.1215 +15502TIP3 OH2 1128 1.978 0.623 10.404 0.2875 -0.2055 0.1467 +15502TIP3 H1 1129 2.047 0.685 10.380 0.1631 -0.5866 -1.2384 +15502TIP3 H2 1130 1.988 0.612 10.499 0.4375 1.7742 0.4007 +15503TIP3 OH2 1131 3.788 0.295 13.608 0.1329 0.3915 -0.0178 +15503TIP3 H1 1132 3.874 0.282 13.569 0.2290 0.6921 0.0907 +15503TIP3 H2 1133 3.781 0.226 13.674 -0.3254 -0.5694 -1.0482 +15504TIP3 OH2 1134 0.342 3.634 8.899 0.3416 0.0292 -0.3222 +15504TIP3 H1 1135 0.433 3.622 8.872 0.1202 0.8129 -1.4597 +15504TIP3 H2 1136 0.347 3.664 8.990 1.1342 -1.7124 0.2484 +15505TIP3 OH2 1137 7.424 6.405 9.204 0.2191 0.2403 -0.0765 +15505TIP3 H1 1138 7.505 6.355 9.195 1.7582 2.4450 0.5872 +15505TIP3 H2 1139 7.427 6.468 9.131 -0.3353 1.0902 0.6154 +15506TIP3 OH2 1140 3.888 10.457 11.356 0.3056 -0.4261 -0.1963 +15506TIP3 H1 1141 3.944 10.466 11.279 0.7942 -0.2667 0.1703 +15506TIP3 H2 1142 3.836 10.538 11.357 0.3795 -0.3768 -0.2990 +15507TIP3 OH2 1143 4.267 2.078 13.115 -0.2430 0.4443 -0.0805 +15507TIP3 H1 1144 4.327 2.144 13.080 0.5860 0.9461 2.0987 +15507TIP3 H2 1145 4.190 2.128 13.143 -0.2314 0.2977 0.2242 +15508TIP3 OH2 1146 5.696 9.425 13.811 0.1322 -0.1329 0.0911 +15508TIP3 H1 1147 5.712 9.514 13.779 1.0413 0.0753 1.0851 +15508TIP3 H2 1148 5.733 9.369 13.742 -1.9694 0.1572 -1.3915 +15509TIP3 OH2 1149 2.191 5.279 13.198 -0.7130 0.3272 -0.1974 +15509TIP3 H1 1150 2.136 5.336 13.144 -0.9373 1.0954 0.7988 +15509TIP3 H2 1151 2.129 5.236 13.257 -0.2667 1.2418 0.9693 +15510TIP3 OH2 1152 4.421 5.328 8.789 0.2813 -0.0959 0.4270 +15510TIP3 H1 1153 4.391 5.419 8.793 -0.6140 -0.4311 1.9732 +15510TIP3 H2 1154 4.511 5.331 8.822 1.1216 0.5135 -1.6983 +15511TIP3 OH2 1155 11.448 10.910 8.529 -0.9590 -0.1133 0.7086 +15511TIP3 H1 1156 11.543 10.895 8.533 -0.5802 1.8801 -0.0139 +15511TIP3 H2 1157 11.431 10.978 8.593 -2.0131 -0.8091 1.2023 +15512TIP3 OH2 1158 3.488 8.319 11.633 -0.1967 0.8230 0.2050 +15512TIP3 H1 1159 3.579 8.314 11.606 0.0332 -0.5980 1.1490 +15512TIP3 H2 1160 3.489 8.374 11.711 0.1491 -0.6595 1.2844 +15513TIP3 OH2 1161 6.574 10.682 11.779 -0.5831 -0.1016 -0.1988 +15513TIP3 H1 1162 6.597 10.743 11.709 1.8543 -0.3381 0.3183 +15513TIP3 H2 1163 6.561 10.738 11.856 1.4650 -0.1479 0.2300 +15514TIP3 OH2 1164 6.950 11.546 8.327 0.1992 -0.1404 -0.0822 +15514TIP3 H1 1165 7.034 11.562 8.283 0.8092 2.7033 1.8703 +15514TIP3 H2 1166 6.885 11.588 8.271 0.5171 0.4721 0.0005 +15515TIP3 OH2 1167 5.963 1.312 11.658 0.6291 -0.0826 0.4183 +15515TIP3 H1 1168 5.878 1.330 11.698 -0.0603 -1.4541 -0.3510 +15515TIP3 H2 1169 5.942 1.289 11.567 1.7599 -1.0930 0.3964 +15516TIP3 OH2 1170 11.246 8.779 13.208 0.5069 0.0052 0.7906 +15516TIP3 H1 1171 11.217 8.723 13.136 -0.1604 0.2086 0.8874 +15516TIP3 H2 1172 11.324 8.824 13.175 -0.0168 0.3947 0.0467 +15517TIP3 OH2 1173 8.452 2.780 14.879 0.2526 0.2124 0.0060 +15517TIP3 H1 1174 8.428 2.705 14.825 -0.8447 -0.4921 1.4141 +15517TIP3 H2 1175 8.369 2.817 14.907 0.7662 2.4256 -1.2262 +15518TIP3 OH2 1176 4.571 0.116 9.159 -0.1749 -0.0374 0.2429 +15518TIP3 H1 1177 4.586 0.047 9.222 2.7657 -0.0673 -0.3787 +15518TIP3 H2 1178 4.595 0.078 9.075 -2.7820 0.4059 -0.8073 +15519TIP3 OH2 1179 0.544 8.611 11.850 -0.1894 -0.2247 -0.4823 +15519TIP3 H1 1180 0.492 8.680 11.809 -0.9114 -0.4387 0.0511 +15519TIP3 H2 1181 0.611 8.657 11.899 -1.1442 0.1414 0.5196 +15520TIP3 OH2 1182 6.446 0.886 14.576 0.1558 -0.3708 0.3859 +15520TIP3 H1 1183 6.383 0.906 14.645 0.5589 -0.8915 0.9207 +15520TIP3 H2 1184 6.425 0.948 14.506 -0.1439 0.2998 1.0439 +15521TIP3 OH2 1185 5.550 0.240 12.469 -0.8447 -0.7709 -0.0507 +15521TIP3 H1 1186 5.534 0.150 12.498 0.0162 -1.0718 -0.4742 +15521TIP3 H2 1187 5.549 0.292 12.550 4.1169 -1.9428 1.0842 +15522TIP3 OH2 1188 9.612 8.094 12.760 0.5506 0.3319 0.1409 +15522TIP3 H1 1189 9.681 8.104 12.695 -0.5847 -0.5323 -1.2389 +15522TIP3 H2 1190 9.632 8.011 12.804 -0.2146 -0.5411 -1.0819 +15523TIP3 OH2 1191 5.688 6.181 16.260 0.3540 0.5517 -0.3276 +15523TIP3 H1 1192 5.633 6.119 16.211 -0.5772 0.3423 0.9249 +15523TIP3 H2 1193 5.760 6.127 16.292 1.1937 0.7734 -1.7566 +15524TIP3 OH2 1194 5.221 10.947 7.603 0.3687 -0.3195 -0.4582 +15524TIP3 H1 1195 5.258 11.035 7.599 -1.4860 0.5575 0.5933 +15524TIP3 H2 1196 5.173 10.937 7.520 -0.2106 0.0309 -0.1647 +15525TIP3 OH2 1197 2.053 8.683 8.605 -0.1228 0.5103 -0.4840 +15525TIP3 H1 1198 1.975 8.662 8.554 -0.1700 -0.0811 -0.1811 +15525TIP3 H2 1199 2.114 8.612 8.586 -0.6045 -0.4128 1.2409 +15526TIP3 OH2 1200 7.729 10.597 8.249 0.1985 0.1649 0.3246 +15526TIP3 H1 1201 7.677 10.676 8.234 1.5229 1.1548 0.8127 +15526TIP3 H2 1202 7.724 10.583 8.343 2.0859 1.2042 0.6169 +15527TIP3 OH2 1203 5.962 6.749 7.839 -0.0393 0.0289 -0.0967 +15527TIP3 H1 1204 5.869 6.744 7.862 -0.2704 -0.9338 -1.1584 +15527TIP3 H2 1205 5.974 6.681 7.773 1.4264 0.1499 0.0150 +15528TIP3 OH2 1206 7.034 2.060 9.865 0.5711 -0.4899 0.1834 +15528TIP3 H1 1207 7.058 2.026 9.952 -1.8100 0.7790 1.4325 +15528TIP3 H2 1208 6.979 1.992 9.827 0.9838 -0.7216 0.0029 +15529TIP3 OH2 1209 6.920 11.125 12.417 0.4270 -0.3233 -0.3858 +15529TIP3 H1 1210 6.935 11.127 12.511 1.9177 2.6358 -0.5819 +15529TIP3 H2 1211 6.999 11.084 12.381 -0.3057 -1.7989 -0.3671 +15530TIP3 OH2 1212 10.876 6.982 8.541 -0.3829 0.2497 0.3771 +15530TIP3 H1 1213 10.800 6.953 8.489 -0.7921 -0.7990 1.5011 +15530TIP3 H2 1214 10.861 6.943 8.627 2.7447 -2.2722 -0.0564 +15531TIP3 OH2 1215 6.740 3.554 9.416 0.2776 -0.1149 0.2910 +15531TIP3 H1 1216 6.679 3.522 9.482 1.0838 0.8879 1.5829 +15531TIP3 H2 1217 6.723 3.500 9.339 -1.1431 -0.8874 1.1064 +15532TIP3 OH2 1218 1.716 11.327 11.368 0.5616 -0.0701 0.2263 +15532TIP3 H1 1219 1.742 11.313 11.459 0.1694 2.0815 0.7130 +15532TIP3 H2 1220 1.766 11.403 11.340 0.2802 -0.3859 -1.2049 +15533TIP3 OH2 1221 0.061 6.082 10.029 0.4755 -0.1483 -0.0070 +15533TIP3 H1 1222 0.128 6.150 10.036 1.1666 -0.8532 0.3114 +15533TIP3 H2 1223 -0.020 6.126 10.057 0.4255 1.1999 -2.0781 +15534TIP3 OH2 1224 3.282 9.105 12.690 0.0993 0.2114 -0.0866 +15534TIP3 H1 1225 3.230 9.122 12.612 0.2900 -0.8718 -0.4663 +15534TIP3 H2 1226 3.227 9.136 12.763 -0.7785 -0.2546 -0.5319 +15535TIP3 OH2 1227 8.912 8.595 11.075 -0.0145 -0.2594 -0.8725 +15535TIP3 H1 1228 8.822 8.584 11.104 0.2705 -1.6134 -0.4038 +15535TIP3 H2 1229 8.945 8.505 11.067 1.3858 0.2199 -0.7255 +15536TIP3 OH2 1230 4.926 4.200 13.162 0.0750 0.7470 -0.2043 +15536TIP3 H1 1231 5.016 4.173 13.180 0.0438 0.5635 -0.3199 +15536TIP3 H2 1232 4.914 4.279 13.214 -0.6029 -0.7336 2.0570 +15537TIP3 OH2 1233 5.068 5.759 11.558 0.1881 0.1342 -0.1956 +15537TIP3 H1 1234 5.102 5.749 11.647 0.1776 -0.2307 -0.2284 +15537TIP3 H2 1235 5.083 5.673 11.517 -0.5213 0.0467 -0.2926 +15538TIP3 OH2 1236 9.409 8.666 11.748 -0.2012 0.3541 -0.2103 +15538TIP3 H1 1237 9.404 8.718 11.828 -1.3362 1.9865 -1.2818 +15538TIP3 H2 1238 9.410 8.575 11.779 1.3108 0.9403 1.6973 +15539TIP3 OH2 1239 1.468 0.629 10.856 -1.2487 -0.0407 0.6492 +15539TIP3 H1 1240 1.555 0.636 10.816 -1.3223 0.4273 0.5629 +15539TIP3 H2 1241 1.466 0.698 10.922 -2.3852 1.5544 -0.9340 +15540TIP3 OH2 1242 11.446 11.246 10.512 -0.5834 -0.0706 0.3381 +15540TIP3 H1 1243 11.499 11.303 10.456 0.6297 -0.5535 0.9660 +15540TIP3 H2 1244 11.500 11.168 10.526 -1.1745 -0.2980 1.5219 +15541TIP3 OH2 1245 6.889 9.235 13.767 -0.2013 -0.6549 -0.2652 +15541TIP3 H1 1246 6.898 9.218 13.860 0.6359 0.9614 -0.0194 +15541TIP3 H2 1247 6.836 9.315 13.762 2.2771 1.0543 -1.0035 +15542TIP3 OH2 1248 9.537 4.486 9.115 0.1150 -0.5705 0.0822 +15542TIP3 H1 1249 9.510 4.422 9.182 -0.0167 -0.9183 -0.2957 +15542TIP3 H2 1250 9.456 4.526 9.087 0.2588 0.2448 0.7835 +15543TIP3 OH2 1251 3.821 2.148 11.856 -0.4443 0.1225 0.7313 +15543TIP3 H1 1252 3.754 2.187 11.911 -0.4237 0.0652 0.7966 +15543TIP3 H2 1253 3.773 2.113 11.781 -0.5261 -0.2353 0.9524 +15544TIP3 OH2 1254 1.034 11.173 14.911 -0.4240 0.3308 0.1464 +15544TIP3 H1 1255 1.047 11.220 14.828 1.1438 0.7761 0.6043 +15544TIP3 H2 1256 0.964 11.221 14.955 0.4761 1.6772 0.1712 +15545TIP3 OH2 1257 10.996 6.365 11.076 -0.3946 0.3942 0.2719 +15545TIP3 H1 1258 10.917 6.420 11.076 -0.6765 -0.0021 0.7280 +15545TIP3 H2 1259 10.973 6.291 11.019 -0.3760 0.2517 0.4476 +15546TIP3 OH2 1260 10.972 10.656 8.979 -0.0344 0.3823 0.4962 +15546TIP3 H1 1261 11.064 10.631 8.982 -0.4659 -1.3406 3.5177 +15546TIP3 H2 1262 10.971 10.747 9.008 0.6725 0.3124 0.7597 +15547TIP3 OH2 1263 1.716 6.711 8.198 -0.1161 0.0975 0.4417 +15547TIP3 H1 1264 1.704 6.678 8.287 1.6669 1.6977 1.3508 +15547TIP3 H2 1265 1.808 6.694 8.178 -0.8741 -1.8803 -1.8667 +15548TIP3 OH2 1266 7.866 11.293 12.092 0.0301 0.0512 0.1241 +15548TIP3 H1 1267 7.837 11.262 12.178 0.5626 -0.9551 -0.0487 +15548TIP3 H2 1268 7.790 11.280 12.035 0.0856 -0.4472 0.1656 +15549TIP3 OH2 1269 2.100 6.462 13.269 -0.3072 -0.1055 0.0569 +15549TIP3 H1 1270 2.126 6.536 13.215 0.6724 -0.3253 0.2139 +15549TIP3 H2 1271 2.010 6.443 13.243 -0.6125 1.2126 0.0972 +15550TIP3 OH2 1272 6.319 8.284 9.175 -0.7307 0.1012 0.1798 +15550TIP3 H1 1273 6.402 8.238 9.191 -0.0676 0.4151 -2.0707 +15550TIP3 H2 1274 6.300 8.267 9.083 -2.6238 0.9465 0.3847 +15551TIP3 OH2 1275 11.170 7.488 8.606 -0.0424 -0.4627 0.6794 +15551TIP3 H1 1276 11.080 7.506 8.579 -0.3577 -1.7739 0.7966 +15551TIP3 H2 1277 11.224 7.537 8.544 -0.7876 -1.8473 -1.1765 +15552TIP3 OH2 1278 1.092 8.925 10.359 0.4674 0.3789 -0.3737 +15552TIP3 H1 1279 1.096 8.830 10.346 -0.9454 0.3348 -0.5974 +15552TIP3 H2 1280 1.012 8.952 10.316 1.0709 1.7548 -0.6854 +15553TIP3 OH2 1281 10.826 7.940 13.484 -0.1390 -0.0484 0.4160 +15553TIP3 H1 1282 10.797 7.873 13.422 0.3965 -0.9067 1.0699 +15553TIP3 H2 1283 10.871 8.005 13.430 -1.7184 0.4223 -0.3835 +15554TIP3 OH2 1284 5.501 8.346 11.689 0.1039 -0.0643 0.2255 +15554TIP3 H1 1285 5.584 8.383 11.659 0.5341 -0.6637 0.6402 +15554TIP3 H2 1286 5.460 8.416 11.741 0.0832 0.4248 -0.4446 +15555TIP3 OH2 1287 1.934 6.760 13.835 -0.1362 0.4712 -0.2524 +15555TIP3 H1 1288 1.838 6.756 13.830 -0.0799 0.2864 -1.6959 +15555TIP3 H2 1289 1.957 6.834 13.779 0.4221 3.0150 2.9985 +15556TIP3 OH2 1290 2.774 5.101 8.834 0.2402 0.1002 -0.5499 +15556TIP3 H1 1291 2.794 5.185 8.793 -0.9333 0.4425 -0.4581 +15556TIP3 H2 1292 2.705 5.121 8.897 0.2364 -0.8655 -0.2280 +15557TIP3 OH2 1293 1.636 3.311 11.090 -0.2601 0.2403 -0.2059 +15557TIP3 H1 1294 1.718 3.347 11.055 -0.1405 1.0920 0.8959 +15557TIP3 H2 1295 1.569 3.374 11.062 -1.0991 -1.9013 -3.6328 +15558TIP3 OH2 1296 10.964 1.773 7.103 0.4859 -0.1644 -0.0656 +15558TIP3 H1 1297 10.969 1.686 7.142 -0.5905 0.2424 1.0359 +15558TIP3 H2 1298 10.879 1.808 7.132 0.7508 1.1187 -0.7567 +15559TIP3 OH2 1299 1.269 3.163 11.825 -0.5627 0.3034 -1.1975 +15559TIP3 H1 1300 1.174 3.165 11.815 -0.7371 -0.3781 0.0779 +15559TIP3 H2 1301 1.284 3.193 11.915 0.2369 -2.1481 -0.4447 +15560TIP3 OH2 1302 1.657 6.375 9.101 0.2576 -0.5904 0.3918 +15560TIP3 H1 1303 1.614 6.290 9.094 -1.5881 0.3509 -0.3869 +15560TIP3 H2 1304 1.700 6.386 9.016 -1.7322 0.3360 -0.5662 +15561TIP3 OH2 1305 4.436 5.529 9.342 0.2345 -0.0361 0.6006 +15561TIP3 H1 1306 4.405 5.470 9.273 -1.1001 -0.3951 1.4784 +15561TIP3 H2 1307 4.526 5.551 9.315 0.0831 -0.9144 -0.7474 +15562TIP3 OH2 1308 10.871 0.569 11.000 0.3732 0.6417 0.3642 +15562TIP3 H1 1309 10.920 0.503 10.952 -0.2972 -0.7837 1.5699 +15562TIP3 H2 1310 10.930 0.598 11.070 -0.0165 -0.1622 1.0481 +15563TIP3 OH2 1311 6.033 6.227 12.013 -0.3414 -0.0984 -0.6113 +15563TIP3 H1 1312 6.040 6.156 12.078 -1.1731 1.4614 1.2796 +15563TIP3 H2 1313 6.021 6.306 12.066 -0.2273 1.3644 -2.6825 +15564TIP3 OH2 1314 9.577 4.864 8.953 -0.0066 -0.0653 0.0608 +15564TIP3 H1 1315 9.628 4.945 8.960 2.8303 -1.6444 -0.8298 +15564TIP3 H2 1316 9.535 4.869 8.867 1.4209 -0.1704 -0.6707 +15565TIP3 OH2 1317 3.804 2.160 13.732 0.4910 -0.0593 0.4819 +15565TIP3 H1 1318 3.887 2.155 13.685 -1.3165 -1.7295 -2.9131 +15565TIP3 H2 1319 3.794 2.075 13.773 0.4180 0.1140 0.8257 +15566TIP3 OH2 1320 2.642 8.108 8.311 -0.2933 -0.2497 -0.0787 +15566TIP3 H1 1321 2.599 8.023 8.301 -0.2321 -0.1578 -1.2673 +15566TIP3 H2 1322 2.645 8.144 8.222 -1.0840 1.3749 0.5080 +15567TIP3 OH2 1323 11.278 9.224 9.424 0.3548 -0.1847 -0.7398 +15567TIP3 H1 1324 11.211 9.270 9.474 0.9019 -0.3511 0.1856 +15567TIP3 H2 1325 11.291 9.278 9.346 0.5209 0.8936 0.0090 +15568TIP3 OH2 1326 2.821 0.911 8.739 0.3147 -0.0408 0.5275 +15568TIP3 H1 1327 2.766 0.902 8.817 -1.3875 0.6630 -0.5365 +15568TIP3 H2 1328 2.779 0.856 8.673 1.3588 -0.1139 -0.1004 +15569TIP3 OH2 1329 0.749 7.128 12.873 -0.0443 0.2808 -0.2212 +15569TIP3 H1 1330 0.808 7.055 12.855 -0.8057 -0.6421 0.9287 +15569TIP3 H2 1331 0.801 7.188 12.928 0.0900 -0.1400 0.1142 +15570TIP3 OH2 1332 7.295 0.271 14.039 0.1737 0.1903 -0.0941 +15570TIP3 H1 1333 7.386 0.297 14.025 0.2855 0.0642 0.4060 +15570TIP3 H2 1334 7.283 0.273 14.133 0.0663 -1.1626 -0.0633 +15571TIP3 OH2 1335 3.845 8.716 11.321 0.3005 0.1432 -0.1881 +15571TIP3 H1 1336 3.750 8.710 11.336 0.1928 -0.5324 -1.0440 +15571TIP3 H2 1337 3.883 8.667 11.394 -0.0891 -0.8619 -0.6358 +15572TIP3 OH2 1338 0.386 8.915 8.362 -0.3361 0.1972 0.1582 +15572TIP3 H1 1339 0.379 8.991 8.421 0.0866 0.1907 0.2204 +15572TIP3 H2 1340 0.310 8.923 8.304 -1.2076 -0.2298 1.2023 +15573TIP3 OH2 1341 11.610 10.663 7.581 0.4964 0.3524 -0.3193 +15573TIP3 H1 1342 11.606 10.741 7.636 -1.1740 -0.3499 0.6595 +15573TIP3 H2 1343 11.524 10.659 7.538 0.6301 -0.8040 -0.5280 +15574TIP3 OH2 1344 1.399 7.262 8.354 0.0190 0.0250 -0.2310 +15574TIP3 H1 1345 1.407 7.268 8.449 -1.9159 -1.5312 0.0813 +15574TIP3 H2 1346 1.489 7.271 8.322 0.9034 -0.8567 1.8258 +15575TIP3 OH2 1347 0.622 7.061 9.127 0.1187 0.2381 0.2429 +15575TIP3 H1 1348 0.597 7.083 9.038 -0.9724 -0.2119 0.4293 +15575TIP3 H2 1349 0.670 7.138 9.158 -2.3369 1.8343 0.3675 +15576TIP3 OH2 1350 0.071 8.032 11.154 -1.2324 -0.3039 0.0690 +15576TIP3 H1 1351 0.106 8.033 11.065 -2.0683 -2.1105 -0.3324 +15576TIP3 H2 1352 0.145 8.057 11.210 -0.2272 -0.8183 -1.0019 +15577TIP3 OH2 1353 8.197 6.816 14.545 -1.1261 -0.0204 0.2286 +15577TIP3 H1 1354 8.118 6.790 14.496 -0.4716 -1.6129 -0.0676 +15577TIP3 H2 1355 8.169 6.890 14.599 -3.0750 -1.0981 0.8007 +15578TIP3 OH2 1356 8.748 4.285 13.301 0.2447 -0.2406 0.2145 +15578TIP3 H1 1357 8.728 4.225 13.229 -0.3911 -1.0459 1.0390 +15578TIP3 H2 1358 8.743 4.230 13.379 -0.7938 0.9923 1.0439 +15579TIP3 OH2 1359 0.863 9.191 13.193 -0.4560 -0.8153 -0.1433 +15579TIP3 H1 1360 0.945 9.205 13.240 -0.7209 0.9099 -0.1054 +15579TIP3 H2 1361 0.809 9.141 13.253 0.7467 -2.5105 -0.4082 +15580TIP3 OH2 1362 6.829 7.907 14.959 -0.0876 -0.3695 -0.4642 +15580TIP3 H1 1363 6.878 7.848 14.902 0.5755 -0.0240 -0.2604 +15580TIP3 H2 1364 6.739 7.903 14.926 -0.1113 -1.7054 -0.2780 +15581TIP3 OH2 1365 3.636 10.666 8.769 0.1326 -0.3186 -0.1395 +15581TIP3 H1 1366 3.604 10.600 8.830 0.1185 -0.4716 -0.3136 +15581TIP3 H2 1367 3.646 10.745 8.823 0.2633 -0.4929 0.0908 +15582TIP3 OH2 1368 4.974 5.785 10.691 0.1364 -0.4918 0.9236 +15582TIP3 H1 1369 5.033 5.805 10.619 -0.5992 0.2188 0.5050 +15582TIP3 H2 1370 4.921 5.712 10.658 -1.6325 1.1622 -0.1303 +15583TIP3 OH2 1371 6.771 3.555 3.098 0.6045 0.1563 -0.2843 +15583TIP3 H1 1372 6.816 3.583 3.018 -0.0550 -0.4069 -0.8625 +15583TIP3 H2 1373 6.825 3.590 3.169 2.2074 -0.8539 -0.9426 +15584TIP3 OH2 1374 3.996 8.392 10.210 0.4230 0.2975 -0.6438 +15584TIP3 H1 1375 3.941 8.467 10.232 1.4061 0.6776 0.6412 +15584TIP3 H2 1376 4.026 8.409 10.121 -1.2694 0.2223 -1.2578 +15585TIP3 OH2 1377 3.274 0.832 10.685 0.0751 -0.5541 0.2644 +15585TIP3 H1 1378 3.206 0.810 10.622 -1.3919 -2.0149 2.2436 +15585TIP3 H2 1379 3.278 0.928 10.685 -2.5074 -0.3976 0.6133 +15586TIP3 OH2 1380 9.887 2.933 12.949 0.3108 0.3310 -0.2230 +15586TIP3 H1 1381 9.799 2.895 12.947 -0.3313 1.7943 -1.9543 +15586TIP3 H2 1382 9.877 3.020 12.910 2.4564 0.7209 -0.0355 +15587TIP3 OH2 1383 9.900 3.227 14.129 0.9518 -0.1594 0.2915 +15587TIP3 H1 1384 9.866 3.152 14.178 0.6506 -0.1091 0.1617 +15587TIP3 H2 1385 9.951 3.189 14.058 -3.0133 -0.4661 -2.7024 +15588TIP3 OH2 1386 8.339 7.259 11.514 -0.0766 -0.2529 -0.0534 +15588TIP3 H1 1387 8.344 7.175 11.560 -1.3418 -1.0477 -1.3155 +15588TIP3 H2 1388 8.374 7.241 11.427 -0.6780 0.4452 -0.4470 +15589TIP3 OH2 1389 4.688 7.364 1.621 0.2813 0.0182 -0.4580 +15589TIP3 H1 1390 4.627 7.343 1.692 1.0200 -1.8161 -0.3070 +15589TIP3 H2 1391 4.769 7.388 1.666 0.7953 -1.2891 -0.6459 +15590TIP3 OH2 1392 9.407 9.874 10.586 0.2103 -0.7508 -0.0634 +15590TIP3 H1 1393 9.472 9.826 10.535 -1.8782 -2.6244 -1.1878 +15590TIP3 H2 1394 9.370 9.937 10.525 -0.3387 -1.0443 -0.0447 +15591TIP3 OH2 1395 3.258 7.960 12.911 -0.1023 0.2275 0.3453 +15591TIP3 H1 1396 3.251 7.997 12.823 0.9832 1.1341 0.6271 +15591TIP3 H2 1397 3.267 8.036 12.968 -2.3021 -0.2519 1.4452 +15592TIP3 OH2 1398 0.176 7.850 11.791 0.0098 0.5447 -0.0250 +15592TIP3 H1 1399 0.208 7.907 11.721 0.7603 1.3851 0.9672 +15592TIP3 H2 1400 0.248 7.846 11.854 -1.2366 1.2330 1.5356 +15593TIP3 OH2 1401 2.488 2.354 10.713 0.6331 0.8914 -0.0308 +15593TIP3 H1 1402 2.451 2.267 10.725 1.0796 0.9213 1.8989 +15593TIP3 H2 1403 2.448 2.407 10.783 1.5062 1.8378 -0.2212 +15594TIP3 OH2 1404 8.397 1.579 9.684 0.5936 -0.5778 -0.1303 +15594TIP3 H1 1405 8.432 1.584 9.773 0.6973 2.9060 -0.2127 +15594TIP3 H2 1406 8.306 1.608 9.693 0.0637 -1.9193 -0.9618 +15595TIP3 OH2 1407 6.784 7.299 8.256 -0.0313 0.1509 -0.3531 +15595TIP3 H1 1408 6.872 7.267 8.237 -0.2228 -1.3884 1.0959 +15595TIP3 H2 1409 6.732 7.274 8.179 0.0762 -2.1790 0.2614 +15596TIP3 OH2 1410 10.413 6.563 10.706 0.1920 0.2137 0.2453 +15596TIP3 H1 1411 10.373 6.476 10.710 -0.0578 0.2473 -1.1939 +15596TIP3 H2 1412 10.344 6.623 10.734 0.2404 0.0055 0.8371 +15597TIP3 OH2 1413 7.601 10.133 12.982 0.6221 -0.9570 -0.3097 +15597TIP3 H1 1414 7.644 10.206 12.938 0.0884 -0.8231 -0.6143 +15597TIP3 H2 1415 7.599 10.158 13.074 -1.7037 0.5319 -0.6904 +15598TIP3 OH2 1416 10.283 4.166 15.061 0.0932 -0.7444 -0.5202 +15598TIP3 H1 1417 10.213 4.124 15.111 1.1506 -1.5948 0.2635 +15598TIP3 H2 1418 10.358 4.168 15.120 0.6618 0.4505 -1.2350 +15599TIP3 OH2 1419 6.725 4.455 2.201 -0.1651 -0.0096 0.4505 +15599TIP3 H1 1420 6.785 4.426 2.270 0.1573 -0.1387 0.1194 +15599TIP3 H2 1421 6.722 4.551 2.212 -2.7116 -0.2279 2.7596 +15600TIP3 OH2 1422 1.516 7.102 14.207 0.2141 0.0411 -0.0997 +15600TIP3 H1 1423 1.524 7.113 14.112 -0.9305 -1.3712 -0.3894 +15600TIP3 H2 1424 1.606 7.102 14.238 0.5812 3.5145 -0.7502 +15601TIP3 OH2 1425 11.357 7.034 8.764 0.6580 0.1327 0.0279 +15601TIP3 H1 1426 11.370 6.981 8.842 -1.4109 -0.2963 0.1442 +15601TIP3 H2 1427 11.301 6.980 8.707 -1.7121 2.1707 0.2343 +15602TIP3 OH2 1428 6.046 4.677 7.714 -0.0972 -0.0023 -0.0028 +15602TIP3 H1 1429 5.994 4.615 7.663 1.5496 -0.5302 -1.0815 +15602TIP3 H2 1430 6.022 4.659 7.805 -1.4636 -0.5196 -0.4461 +15603TIP3 OH2 1431 2.465 1.010 12.344 0.5862 0.3166 -0.1745 +15603TIP3 H1 1432 2.485 1.041 12.432 -1.0649 0.9635 0.0154 +15603TIP3 H2 1433 2.369 1.013 12.338 0.4392 -2.5418 -0.9751 +15604TIP3 OH2 1434 7.686 6.793 8.394 -0.3535 -0.1723 -0.3556 +15604TIP3 H1 1435 7.764 6.822 8.346 0.7754 1.0588 2.0235 +15604TIP3 H2 1436 7.709 6.707 8.428 0.1178 0.2957 0.5540 +15605TIP3 OH2 1437 4.905 11.090 10.506 -0.3655 -0.1666 -0.2343 +15605TIP3 H1 1438 4.973 11.156 10.520 -1.1010 0.5560 0.0200 +15605TIP3 H2 1439 4.954 11.009 10.490 0.6187 -0.3784 2.9835 +15606TIP3 OH2 1440 3.646 7.855 7.927 -0.0384 -0.3340 -0.3051 +15606TIP3 H1 1441 3.672 7.944 7.948 -1.4609 0.1494 -0.4802 +15606TIP3 H2 1442 3.689 7.801 7.993 -0.5805 0.6747 0.9237 +15607TIP3 OH2 1443 2.042 3.424 14.706 0.7544 0.0126 0.0882 +15607TIP3 H1 1444 2.033 3.392 14.796 0.8923 1.9107 0.8228 +15607TIP3 H2 1445 2.122 3.382 14.674 0.8040 -0.5518 0.8982 +15608TIP3 OH2 1446 4.135 0.812 9.052 0.6908 0.4093 0.2958 +15608TIP3 H1 1447 4.136 0.835 9.145 -1.3477 -0.5087 0.6004 +15608TIP3 H2 1448 4.192 0.735 9.045 -0.5400 -0.6148 1.1477 +15609TIP3 OH2 1449 11.023 1.122 7.981 -0.0990 0.5963 -0.0762 +15609TIP3 H1 1450 11.044 1.166 7.899 1.1759 1.1310 0.5236 +15609TIP3 H2 1451 10.968 1.184 8.029 -0.1579 0.6122 -0.1632 +15610TIP3 OH2 1452 0.300 10.855 10.696 -0.3643 0.1550 -0.3613 +15610TIP3 H1 1453 0.388 10.818 10.708 -0.7830 -1.0624 -0.9166 +15610TIP3 H2 1454 0.314 10.932 10.641 0.3901 0.1431 -0.2000 +15611TIP3 OH2 1455 2.153 4.632 12.929 -0.0425 -0.0053 -0.5344 +15611TIP3 H1 1456 2.232 4.586 12.902 -1.4277 -1.8055 -1.7686 +15611TIP3 H2 1457 2.182 4.689 13.000 1.9587 -2.2566 0.6135 +15612TIP3 OH2 1458 6.774 0.768 12.007 -0.5654 0.2933 -0.3758 +15612TIP3 H1 1459 6.764 0.777 12.102 0.2608 0.2507 -0.2793 +15612TIP3 H2 1460 6.853 0.816 11.986 -1.2399 1.0814 -1.1912 +15613TIP3 OH2 1461 3.145 2.122 8.562 -0.4594 -0.2916 0.2494 +15613TIP3 H1 1462 3.193 2.190 8.515 -0.7638 -1.1110 -1.2917 +15613TIP3 H2 1463 3.057 2.122 8.525 -0.5562 -1.3146 0.4233 +15614TIP3 OH2 1464 7.263 5.531 10.918 0.0255 0.3080 0.4316 +15614TIP3 H1 1465 7.296 5.617 10.944 1.5517 0.1400 -0.8135 +15614TIP3 H2 1466 7.340 5.474 10.921 -0.1881 -0.2263 -2.0741 +15615TIP3 OH2 1467 5.383 1.691 7.814 0.3676 0.1005 -0.5064 +15615TIP3 H1 1468 5.435 1.745 7.754 0.7221 -0.9724 -1.1890 +15615TIP3 H2 1469 5.441 1.675 7.888 0.5694 -0.0604 -0.6982 +15616TIP3 OH2 1470 3.320 0.331 9.649 0.5023 -0.0629 0.2374 +15616TIP3 H1 1471 3.408 0.295 9.659 2.0806 2.1752 -3.3850 +15616TIP3 H2 1472 3.286 0.288 9.570 -0.7873 0.6257 0.3948 +15617TIP3 OH2 1473 11.178 0.838 12.215 0.5651 0.2031 0.3867 +15617TIP3 H1 1474 11.271 0.815 12.209 0.2462 -1.6298 1.6917 +15617TIP3 H2 1475 11.153 0.858 12.125 1.2754 -3.3711 -0.7666 +15618TIP3 OH2 1476 11.314 8.503 7.184 -0.0653 0.0499 -0.4766 +15618TIP3 H1 1477 11.361 8.441 7.129 1.4729 0.6734 0.1059 +15618TIP3 H2 1478 11.367 8.583 7.183 -1.2007 0.8543 0.0518 +15619TIP3 OH2 1479 11.226 1.476 14.429 0.2154 -0.4035 0.0945 +15619TIP3 H1 1480 11.308 1.491 14.381 0.7055 -0.9390 0.7548 +15619TIP3 H2 1481 11.173 1.423 14.369 1.6222 -2.8561 0.8673 +15620TIP3 OH2 1482 6.579 7.620 10.576 0.4608 0.0932 0.4941 +15620TIP3 H1 1483 6.646 7.555 10.598 2.1390 2.1073 1.6338 +15620TIP3 H2 1484 6.508 7.604 10.638 0.2122 -1.5082 -0.1556 +15621TIP3 OH2 1485 2.669 6.012 13.139 -0.4745 0.1947 0.5252 +15621TIP3 H1 1486 2.709 5.999 13.225 0.0070 2.1958 0.6474 +15621TIP3 H2 1487 2.671 5.925 13.099 1.8556 -0.2719 1.4534 +15622TIP3 OH2 1488 3.881 7.674 11.062 -0.0654 0.5028 0.3418 +15622TIP3 H1 1489 3.896 7.713 10.976 -0.8332 -1.3640 -0.7154 +15622TIP3 H2 1490 3.950 7.710 11.118 2.7984 -0.9393 -1.9830 +15623TIP3 OH2 1491 7.335 7.334 9.488 0.4188 -0.3228 0.1249 +15623TIP3 H1 1492 7.429 7.346 9.503 0.4470 0.0367 -0.2893 +15623TIP3 H2 1493 7.330 7.277 9.412 0.3039 -0.3688 0.1670 +15624TIP3 OH2 1494 5.564 5.786 14.463 -0.1534 0.5890 -0.0097 +15624TIP3 H1 1495 5.598 5.738 14.388 -0.9997 1.8524 -1.2335 +15624TIP3 H2 1496 5.614 5.868 14.464 -0.3592 0.7169 0.6274 +15625TIP3 OH2 1497 1.327 10.444 10.427 -0.1190 0.3268 0.2026 +15625TIP3 H1 1498 1.268 10.369 10.419 -0.3088 0.3196 1.4519 +15625TIP3 H2 1499 1.364 10.436 10.515 2.3503 -0.0780 -0.7833 +15626TIP3 OH2 1500 2.301 2.904 9.715 0.1848 0.0602 -0.1417 +15626TIP3 H1 1501 2.250 2.823 9.707 0.8608 -0.3118 -0.7508 +15626TIP3 H2 1502 2.313 2.915 9.810 0.2224 -0.6320 -0.0598 +15627TIP3 OH2 1503 4.634 8.567 8.875 0.1749 -0.1144 0.1378 +15627TIP3 H1 1504 4.587 8.633 8.925 3.2641 1.7879 0.7990 +15627TIP3 H2 1505 4.622 8.593 8.784 -2.1139 -1.2358 0.0449 +15628TIP3 OH2 1506 6.473 6.162 11.393 -0.1021 -0.3821 -0.0345 +15628TIP3 H1 1507 6.546 6.119 11.438 -0.6210 -1.2408 0.0140 +15628TIP3 H2 1508 6.457 6.242 11.443 1.1110 0.0585 -0.3262 +15629TIP3 OH2 1509 9.760 7.821 7.307 -0.1073 -0.1824 0.0419 +15629TIP3 H1 1510 9.720 7.880 7.371 -1.7719 -0.5596 -0.5756 +15629TIP3 H2 1511 9.763 7.872 7.226 -2.3062 -1.0879 -0.7094 +15630TIP3 OH2 1512 0.378 1.206 14.016 0.6114 0.5635 0.2146 +15630TIP3 H1 1513 0.399 1.116 14.040 0.3209 0.6834 0.9395 +15630TIP3 H2 1514 0.346 1.246 14.097 -1.1990 0.7507 -0.5550 +15631TIP3 OH2 1515 10.926 0.346 13.841 0.5751 0.4779 -0.5093 +15631TIP3 H1 1516 10.865 0.403 13.887 -0.6033 -2.0083 1.2568 +15631TIP3 H2 1517 10.884 0.330 13.756 -0.9794 -0.6533 0.4187 +15632TIP3 OH2 1518 9.507 3.942 9.222 0.0531 -0.0690 -0.1679 +15632TIP3 H1 1519 9.453 3.933 9.144 0.0267 0.8437 -0.2676 +15632TIP3 H2 1520 9.538 4.033 9.220 -0.3472 0.1275 1.1229 +15633TIP3 OH2 1521 6.885 4.399 11.060 0.6639 -0.4737 -0.2061 +15633TIP3 H1 1522 6.911 4.466 10.996 0.4016 1.1543 1.3256 +15633TIP3 H2 1523 6.955 4.335 11.056 0.1875 -0.9542 -2.8069 +15634TIP3 OH2 1524 5.398 8.250 10.252 0.4068 -0.1064 0.2190 +15634TIP3 H1 1525 5.490 8.239 10.277 0.0669 -0.6725 1.2956 +15634TIP3 H2 1526 5.365 8.161 10.239 -0.6175 -0.1125 2.3422 +15635TIP3 OH2 1527 2.825 10.568 7.525 -0.8477 -0.4453 0.2974 +15635TIP3 H1 1528 2.835 10.645 7.580 -3.0976 -0.4649 0.8249 +15635TIP3 H2 1529 2.912 10.552 7.489 -0.3709 2.5141 -0.0901 +15636TIP3 OH2 1530 4.560 4.697 13.965 0.4975 -0.1357 0.7262 +15636TIP3 H1 1531 4.573 4.778 14.014 0.8033 0.8241 -0.8554 +15636TIP3 H2 1532 4.479 4.660 14.000 -1.2637 2.3624 -0.4271 +15637TIP3 OH2 1533 2.597 10.063 8.259 0.2656 -0.5036 -0.6082 +15637TIP3 H1 1534 2.564 10.006 8.328 1.0301 -0.7471 -0.4298 +15637TIP3 H2 1535 2.666 10.012 8.217 -1.4067 -1.0896 -2.7756 +15638TIP3 OH2 1536 1.312 8.861 11.927 0.4405 0.8082 0.3795 +15638TIP3 H1 1537 1.333 8.954 11.921 -0.3072 0.9762 0.2670 +15638TIP3 H2 1538 1.396 8.816 11.914 0.8734 1.4741 0.8603 +15639TIP3 OH2 1539 10.984 7.308 13.725 0.3111 -0.1494 -0.1330 +15639TIP3 H1 1540 11.000 7.382 13.666 0.4473 1.3525 1.6885 +15639TIP3 H2 1541 10.927 7.344 13.793 0.1299 -1.8305 0.6433 +15640TIP3 OH2 1542 4.184 11.183 10.967 0.4093 0.2152 0.5462 +15640TIP3 H1 1543 4.117 11.236 11.009 1.2860 0.0668 2.2132 +15640TIP3 H2 1544 4.251 11.246 10.939 0.7418 0.1396 1.1591 +15641TIP3 OH2 1545 2.619 8.629 12.499 -0.9752 -0.0476 -0.5378 +15641TIP3 H1 1546 2.654 8.540 12.507 -2.9809 -0.7852 1.1759 +15641TIP3 H2 1547 2.531 8.623 12.537 -1.9921 2.2205 -2.3152 +15642TIP3 OH2 1548 3.048 4.736 11.590 -0.0410 0.8201 0.0527 +15642TIP3 H1 1549 2.994 4.657 11.593 -0.7263 1.2678 -0.2066 +15642TIP3 H2 1550 3.086 4.743 11.677 1.1424 -0.5521 -0.3156 +15643TIP3 OH2 1551 0.872 8.817 9.235 -0.0496 0.3244 -0.3570 +15643TIP3 H1 1552 0.897 8.731 9.270 -2.1395 -0.0251 0.3981 +15643TIP3 H2 1553 0.931 8.878 9.280 0.1446 -0.5267 0.6081 +15644TIP3 OH2 1554 7.618 0.932 14.114 -0.6705 -0.4349 -0.5687 +15644TIP3 H1 1555 7.629 0.968 14.026 0.6681 1.2010 0.2086 +15644TIP3 H2 1556 7.696 0.878 14.128 0.3875 1.2636 0.4479 +15645TIP3 OH2 1557 2.539 11.222 14.099 -0.4395 -0.2008 -0.2911 +15645TIP3 H1 1558 2.552 11.128 14.086 -0.5213 -0.3632 0.7505 +15645TIP3 H2 1559 2.446 11.231 14.117 -0.4667 0.1048 -0.5754 +15646TIP3 OH2 1560 7.904 7.817 9.855 0.5618 0.9456 0.5051 +15646TIP3 H1 1561 7.877 7.784 9.941 1.1170 0.8210 0.6383 +15646TIP3 H2 1562 7.885 7.910 9.858 -0.2958 0.7780 0.4140 +15647TIP3 OH2 1563 5.600 4.562 8.442 0.4071 0.0895 -0.2596 +15647TIP3 H1 1564 5.588 4.657 8.433 0.5080 0.1867 0.5463 +15647TIP3 H2 1565 5.549 4.524 8.371 0.3666 0.7517 -0.5909 +15648TIP3 OH2 1566 11.104 6.663 9.424 0.4666 0.0297 0.0511 +15648TIP3 H1 1567 11.194 6.636 9.447 0.3802 0.9255 1.6478 +15648TIP3 H2 1568 11.115 6.719 9.347 1.4193 0.8307 0.7255 +15649TIP3 OH2 1569 3.000 1.744 11.005 -0.6163 0.2961 0.2570 +15649TIP3 H1 1570 3.021 1.774 10.916 0.9278 -0.1458 0.4457 +15649TIP3 H2 1571 3.042 1.807 11.063 1.8942 -1.5732 0.6479 +15650TIP3 OH2 1572 8.698 0.298 11.460 0.5618 -0.0578 0.1896 +15650TIP3 H1 1573 8.656 0.214 11.444 3.6842 -1.4331 -1.6768 +15650TIP3 H2 1574 8.765 0.280 11.526 -0.0654 1.5128 1.3412 +15651TIP3 OH2 1575 6.676 0.054 13.758 0.1935 -0.7611 0.1284 +15651TIP3 H1 1576 6.602 0.115 13.756 0.1242 -0.8390 0.3492 +15651TIP3 H2 1577 6.662 0.001 13.836 0.4068 -0.8713 0.0932 +15652TIP3 OH2 1578 5.471 11.383 12.342 -0.2990 -0.3142 -0.6919 +15652TIP3 H1 1579 5.381 11.354 12.327 -0.4999 0.7979 -1.8224 +15652TIP3 H2 1580 5.521 11.342 12.272 0.1461 -1.1461 0.0897 +15653TIP3 OH2 1581 4.318 6.496 13.805 -0.2551 0.0541 -0.0200 +15653TIP3 H1 1582 4.369 6.576 13.811 0.4527 -0.3799 -0.1996 +15653TIP3 H2 1583 4.382 6.426 13.791 -0.9333 -0.4193 -0.9249 +15654TIP3 OH2 1584 3.019 7.315 15.249 0.5795 0.0254 0.0451 +15654TIP3 H1 1585 2.930 7.306 15.215 1.4532 0.4073 -2.5331 +15654TIP3 H2 1586 3.043 7.226 15.275 -0.4531 -0.1298 0.5446 +15655TIP3 OH2 1587 9.641 2.436 15.228 0.1117 0.0700 -0.0525 +15655TIP3 H1 1588 9.710 2.396 15.175 -0.2150 -1.4536 0.6192 +15655TIP3 H2 1589 9.560 2.406 15.188 -0.1470 -1.5230 1.5345 +15656TIP3 OH2 1590 2.700 1.667 8.782 0.0378 -0.0148 0.1195 +15656TIP3 H1 1591 2.631 1.724 8.816 0.8409 0.5743 0.8072 +15656TIP3 H2 1592 2.781 1.707 8.813 0.7136 -0.4665 -1.0244 +15657TIP3 OH2 1593 5.625 7.767 10.501 0.1234 -0.5931 0.2056 +15657TIP3 H1 1594 5.571 7.817 10.439 0.9454 -1.2514 -1.0948 +15657TIP3 H2 1595 5.682 7.833 10.540 2.5579 -0.5984 -2.9201 +15658TIP3 OH2 1596 8.832 9.411 8.616 0.0749 0.1412 0.1575 +15658TIP3 H1 1597 8.797 9.380 8.533 -0.3739 -1.0851 0.7728 +15658TIP3 H2 1598 8.762 9.393 8.679 1.8029 -2.6365 1.4764 +15659TIP3 OH2 1599 2.466 3.196 13.716 -0.7908 0.4501 0.2420 +15659TIP3 H1 1600 2.391 3.250 13.691 -2.0686 -0.6063 1.6196 +15659TIP3 H2 1601 2.478 3.137 13.642 -0.6715 1.2678 -0.4087 +15660TIP3 OH2 1602 5.510 7.474 13.518 0.1125 -0.1505 0.5501 +15660TIP3 H1 1603 5.537 7.436 13.435 0.3592 -0.5488 0.8105 +15660TIP3 H2 1604 5.589 7.517 13.551 0.2268 -0.6581 0.9463 +15661TIP3 OH2 1605 5.544 9.018 9.423 -0.5777 -0.6001 0.0755 +15661TIP3 H1 1606 5.491 9.045 9.497 -2.8149 -3.3450 -0.3465 +15661TIP3 H2 1607 5.498 9.051 9.346 0.4159 0.1961 -0.1907 +15662TIP3 OH2 1608 3.308 7.528 10.230 -0.0460 -0.2512 -0.4233 +15662TIP3 H1 1609 3.373 7.581 10.183 -0.1294 -0.4974 -0.8192 +15662TIP3 H2 1610 3.318 7.554 10.322 0.1749 0.1737 -0.5656 +15663TIP3 OH2 1611 2.585 5.678 10.967 0.0812 -0.1538 0.4094 +15663TIP3 H1 1612 2.679 5.665 10.953 -0.0123 -1.5384 0.8799 +15663TIP3 H2 1613 2.560 5.742 10.901 1.3760 0.3136 0.3350 +15664TIP3 OH2 1614 0.489 6.396 13.047 -0.2819 0.0349 -0.1822 +15664TIP3 H1 1615 0.422 6.331 13.066 -0.8304 0.1989 -1.4444 +15664TIP3 H2 1616 0.482 6.460 13.119 0.5599 -1.4609 1.3081 +15665TIP3 OH2 1617 6.531 8.411 10.303 -0.2314 -0.0523 -0.8053 +15665TIP3 H1 1618 6.492 8.496 10.323 -0.9319 -0.9342 2.0681 +15665TIP3 H2 1619 6.592 8.394 10.375 -1.2504 -2.6357 -0.4352 +15666TIP3 OH2 1620 1.240 7.171 11.404 -0.0278 -0.1189 -0.6369 +15666TIP3 H1 1621 1.253 7.076 11.392 -0.7161 -0.7662 2.6674 +15666TIP3 H2 1622 1.327 7.203 11.427 -0.2270 -0.4499 0.6441 +15667TIP3 OH2 1623 1.871 7.111 9.522 0.1144 -0.1160 0.2940 +15667TIP3 H1 1624 1.869 7.204 9.542 2.5911 0.3706 -1.2023 +15667TIP3 H2 1625 1.845 7.068 9.603 -1.2569 1.8416 0.9724 +15668TIP3 OH2 1626 9.355 0.184 12.605 -0.2017 0.2567 0.0331 +15668TIP3 H1 1627 9.308 0.228 12.534 -1.1963 2.1073 1.7521 +15668TIP3 H2 1628 9.297 0.190 12.680 1.0715 -1.1339 1.1961 +15669TIP3 OH2 1629 7.071 10.115 7.364 0.2547 0.2006 0.4088 +15669TIP3 H1 1630 7.160 10.113 7.330 -0.0831 0.3047 -0.5334 +15669TIP3 H2 1631 7.036 10.029 7.342 -0.3038 0.6361 -0.4786 +15670TIP3 OH2 1632 0.860 2.702 9.778 -0.1561 -0.4732 -0.3825 +15670TIP3 H1 1633 0.896 2.617 9.805 0.7998 0.0312 -0.0403 +15670TIP3 H2 1634 0.852 2.752 9.859 -2.1940 -0.7493 -0.3626 +15671TIP3 OH2 1635 8.552 3.640 11.703 0.1714 -0.5002 -0.2600 +15671TIP3 H1 1636 8.609 3.661 11.628 1.2449 2.5800 1.2527 +15671TIP3 H2 1637 8.466 3.673 11.678 0.3463 -0.1556 -0.4046 +15672TIP3 OH2 1638 8.983 1.646 7.606 -0.0554 0.0247 -0.1154 +15672TIP3 H1 1639 9.007 1.706 7.536 2.0199 -0.3246 0.2568 +15672TIP3 H2 1640 8.924 1.583 7.565 0.3958 0.3676 -1.3185 +15673TIP3 OH2 1641 3.509 3.694 7.440 -0.2699 0.1334 0.0796 +15673TIP3 H1 1642 3.517 3.623 7.376 -0.8334 -1.5401 1.7793 +15673TIP3 H2 1643 3.420 3.727 7.427 -1.4627 -2.1349 1.8094 +15674TIP3 OH2 1644 2.881 2.162 13.627 -0.1778 0.4247 -0.2194 +15674TIP3 H1 1645 2.937 2.224 13.580 1.0321 0.3208 1.0271 +15674TIP3 H2 1646 2.901 2.077 13.588 0.9559 0.3130 0.5781 +15675TIP3 OH2 1647 6.439 11.050 10.331 0.6080 0.2517 0.4032 +15675TIP3 H1 1648 6.347 11.027 10.315 0.4766 1.1733 -0.2045 +15675TIP3 H2 1649 6.439 11.089 10.418 0.8245 -1.9082 1.4363 +15676TIP3 OH2 1650 8.329 4.633 12.558 -0.0205 -0.2407 0.0993 +15676TIP3 H1 1651 8.364 4.718 12.530 -2.0241 -0.1062 -2.2691 +15676TIP3 H2 1652 8.398 4.597 12.614 0.6589 3.1930 1.8043 +15677TIP3 OH2 1653 10.181 7.402 9.158 0.0794 0.4615 -0.2785 +15677TIP3 H1 1654 10.214 7.312 9.165 1.2349 0.8681 -0.2624 +15677TIP3 H2 1655 10.205 7.443 9.241 0.9630 1.2177 -0.8854 +15678TIP3 OH2 1656 8.247 4.384 12.312 -0.4327 0.0530 0.2438 +15678TIP3 H1 1657 8.224 4.448 12.245 -0.3262 0.7614 0.8619 +15678TIP3 H2 1658 8.168 4.332 12.323 -1.3121 1.5192 1.2999 +15679TIP3 OH2 1659 1.908 8.036 10.793 -0.4201 0.6339 -1.0364 +15679TIP3 H1 1660 1.844 8.084 10.740 0.3827 2.2434 -0.6150 +15679TIP3 H2 1661 1.965 7.993 10.729 -0.2379 1.5165 -1.4825 +15680TIP3 OH2 1662 3.744 10.507 10.450 0.6982 1.1071 -0.0284 +15680TIP3 H1 1663 3.780 10.421 10.427 0.7259 1.0178 0.3440 +15680TIP3 H2 1664 3.654 10.488 10.478 0.4026 1.3127 -0.8205 +15681TIP3 OH2 1665 2.883 7.396 8.936 0.4519 -0.7306 -0.5426 +15681TIP3 H1 1666 2.892 7.337 9.011 -0.9766 -0.6444 -0.2646 +15681TIP3 H2 1667 2.859 7.480 8.976 -1.4373 -0.9413 -1.0982 +15682TIP3 OH2 1668 3.580 7.406 10.738 -0.1990 0.0904 0.2075 +15682TIP3 H1 1669 3.492 7.404 10.699 -0.6481 2.6512 0.8929 +15682TIP3 H2 1670 3.639 7.392 10.665 -1.1502 -0.5342 -0.4642 +15683TIP3 OH2 1671 4.338 8.428 12.247 0.3000 -0.0021 0.7842 +15683TIP3 H1 1672 4.259 8.441 12.298 0.3027 1.7394 0.4139 +15683TIP3 H2 1673 4.338 8.335 12.225 -2.1246 0.1280 -0.0034 +15684TIP3 OH2 1674 7.971 5.317 13.293 0.0386 -0.1782 -0.0464 +15684TIP3 H1 1675 7.877 5.311 13.307 -0.2895 -1.9825 -2.4006 +15684TIP3 H2 1676 7.993 5.239 13.242 2.7984 0.2700 0.2779 +15685TIP3 OH2 1677 3.740 6.458 14.306 -0.1126 -0.5403 -0.0532 +15685TIP3 H1 1678 3.731 6.515 14.229 0.0322 2.0038 1.6966 +15685TIP3 H2 1679 3.834 6.439 14.310 -0.2207 -1.3202 -0.8954 +15686TIP3 OH2 1680 4.375 10.969 11.243 -0.6688 0.6694 -0.6476 +15686TIP3 H1 1681 4.462 11.008 11.236 -0.4818 -0.0885 -3.6754 +15686TIP3 H2 1682 4.356 10.971 11.337 1.4176 3.3292 -0.1637 +15687TIP3 OH2 1683 1.317 3.903 11.487 0.3586 -0.2317 0.5465 +15687TIP3 H1 1684 1.253 3.842 11.451 -0.6803 2.4340 -2.4692 +15687TIP3 H2 1685 1.269 3.955 11.551 0.2226 -0.0215 0.2736 +15688TIP3 OH2 1686 6.455 6.075 7.864 0.6990 -0.2152 0.5045 +15688TIP3 H1 1687 6.412 5.995 7.835 1.2737 -0.0928 -0.7705 +15688TIP3 H2 1688 6.536 6.079 7.813 0.3878 1.4789 0.0428 +15689TIP3 OH2 1689 5.407 3.868 8.920 -0.3632 0.1717 0.1012 +15689TIP3 H1 1690 5.494 3.886 8.957 -0.2143 0.2238 -0.2700 +15689TIP3 H2 1691 5.354 3.843 8.995 -0.1871 0.7338 0.4228 +15690TIP3 OH2 1692 5.727 9.356 8.180 0.1694 0.4215 1.0551 +15690TIP3 H1 1693 5.786 9.281 8.177 -0.5149 -0.1118 -0.6119 +15690TIP3 H2 1694 5.783 9.431 8.199 1.0239 -0.3716 1.7253 +15691TIP3 OH2 1695 3.706 11.499 9.337 -0.0496 0.0326 0.0159 +15691TIP3 H1 1696 3.729 11.419 9.384 1.1699 0.6935 0.5922 +15691TIP3 H2 1697 3.680 11.561 9.406 -0.6015 0.2601 -0.3911 +15692TIP3 OH2 1698 1.866 1.503 11.314 0.1148 0.7475 -0.0715 +15692TIP3 H1 1699 1.844 1.445 11.387 -0.7260 0.2062 -0.7354 +15692TIP3 H2 1700 1.864 1.446 11.237 -0.3507 1.5741 -0.6832 +15693TIP3 OH2 1701 5.079 8.727 8.246 -0.0971 0.1052 0.0560 +15693TIP3 H1 1702 5.089 8.715 8.340 -0.0982 0.5293 0.1145 +15693TIP3 H2 1703 5.136 8.662 8.206 -0.7750 -0.6752 0.3411 +15694TIP3 OH2 1704 4.795 7.946 12.476 0.3549 0.3994 0.1873 +15694TIP3 H1 1705 4.770 8.015 12.415 -0.3709 -0.2508 -0.2641 +15694TIP3 H2 1706 4.865 7.898 12.431 0.6252 0.6334 0.3571 +15695TIP3 OH2 1707 0.323 11.022 13.869 0.1351 -0.6415 0.2196 +15695TIP3 H1 1708 0.337 11.116 13.869 0.1014 -0.5783 -1.9018 +15695TIP3 H2 1709 0.242 11.009 13.918 -0.2490 0.5130 -0.0879 +15696TIP3 OH2 1710 2.832 8.604 9.553 -0.2513 0.2778 -0.1149 +15696TIP3 H1 1711 2.863 8.513 9.557 0.1765 0.4410 0.5156 +15696TIP3 H2 1712 2.913 8.656 9.552 -0.4951 0.6801 0.4897 +15697TIP3 OH2 1713 10.054 0.053 10.114 0.5482 0.3383 0.5415 +15697TIP3 H1 1714 9.974 0.010 10.085 0.0682 1.4660 0.1086 +15697TIP3 H2 1715 10.039 0.146 10.094 2.2919 0.4591 -0.3051 +15698TIP3 OH2 1716 5.071 8.019 12.825 0.5479 -0.8249 0.0916 +15698TIP3 H1 1717 5.039 8.106 12.801 -0.9056 -1.7749 -1.6932 +15698TIP3 H2 1718 5.006 7.985 12.886 0.6669 -0.9784 0.1333 +15699TIP3 OH2 1719 4.663 2.287 9.374 0.0067 -0.0394 0.0211 +15699TIP3 H1 1720 4.656 2.192 9.379 -0.4286 -0.2406 -2.9116 +15699TIP3 H2 1721 4.757 2.305 9.376 0.1084 -0.5612 0.0114 +15700TIP3 OH2 1722 8.130 7.907 7.516 0.7961 -0.0475 -0.5430 +15700TIP3 H1 1723 8.081 7.882 7.594 2.0338 0.4831 0.4184 +15700TIP3 H2 1724 8.108 7.839 7.452 -1.3234 0.2619 -0.2337 +15701TIP3 OH2 1725 1.971 9.398 13.566 -0.1333 0.1134 -0.3844 +15701TIP3 H1 1726 1.964 9.461 13.638 -0.9513 -1.0936 0.6282 +15701TIP3 H2 1727 2.065 9.393 13.547 0.0610 0.6766 0.3869 +15702TIP3 OH2 1728 9.881 4.009 13.161 0.2707 -0.3050 -0.3633 +15702TIP3 H1 1729 9.886 3.934 13.102 -0.8355 -0.4551 -0.3029 +15702TIP3 H2 1730 9.797 3.997 13.207 -0.4751 1.5549 -1.1556 +15703TIP3 OH2 1731 6.589 0.161 11.642 -0.6294 0.4072 -0.6290 +15703TIP3 H1 1732 6.683 0.179 11.630 -0.5668 -0.5646 -1.8774 +15703TIP3 H2 1733 6.545 0.226 11.587 -0.5509 -0.7970 -2.1814 +15704TIP3 OH2 1734 8.467 11.134 13.932 0.3104 -0.2045 0.9978 +15704TIP3 H1 1735 8.439 11.119 14.023 1.4634 1.5453 1.7049 +15704TIP3 H2 1736 8.451 11.227 13.917 -2.0541 -0.8933 -1.4701 +15705TIP3 OH2 1737 5.325 0.448 7.174 -0.3128 0.1823 0.1208 +15705TIP3 H1 1738 5.303 0.358 7.151 -1.4269 0.8280 -1.5269 +15705TIP3 H2 1739 5.379 0.479 7.100 0.0175 0.8880 0.6420 +15706TIP3 OH2 1740 9.508 5.060 10.174 -0.0747 0.3516 -0.1265 +15706TIP3 H1 1741 9.472 5.144 10.204 0.3015 -0.1546 1.8564 +15706TIP3 H2 1742 9.569 5.034 10.243 0.6042 -1.0627 -1.2135 +15707TIP3 OH2 1743 4.033 6.980 11.443 0.4404 -0.1201 0.7581 +15707TIP3 H1 1744 3.997 6.923 11.511 -0.8932 -2.0953 -1.4203 +15707TIP3 H2 1745 4.108 6.932 11.408 -0.5291 -0.5314 -0.9134 +15708TIP3 OH2 1746 9.500 2.431 10.481 -0.5309 0.5398 -0.3461 +15708TIP3 H1 1747 9.556 2.392 10.547 -1.1773 -1.2628 -0.7841 +15708TIP3 H2 1748 9.542 2.408 10.398 -0.5130 1.4901 -0.6061 +15709TIP3 OH2 1749 8.006 4.164 12.275 0.3627 -0.1523 -0.1881 +15709TIP3 H1 1750 8.016 4.143 12.182 -3.0263 -1.4209 -0.3921 +15709TIP3 H2 1751 8.031 4.084 12.321 2.7104 0.6893 0.1361 +15710TIP3 OH2 1752 0.572 3.070 14.097 0.6562 -0.2612 0.5335 +15710TIP3 H1 1753 0.546 2.980 14.118 -0.0296 0.1872 1.6385 +15710TIP3 H2 1754 0.624 3.099 14.172 -0.0346 0.6304 0.6824 +15711TIP3 OH2 1755 6.474 8.433 14.486 0.2981 -0.1357 -0.4641 +15711TIP3 H1 1756 6.485 8.339 14.470 1.2857 -0.1519 0.1659 +15711TIP3 H2 1757 6.382 8.450 14.467 0.4535 -0.9022 -2.1752 +15712TIP3 OH2 1758 10.234 1.769 7.830 -0.3681 -0.1586 -0.3976 +15712TIP3 H1 1759 10.268 1.756 7.742 -2.1057 2.2383 -1.5230 +15712TIP3 H2 1760 10.145 1.803 7.818 -0.4304 0.9375 2.2381 +15713TIP3 OH2 1761 8.840 7.524 8.313 -0.1130 -0.2808 0.6353 +15713TIP3 H1 1762 8.815 7.601 8.364 -0.8721 -0.5958 0.7571 +15713TIP3 H2 1763 8.927 7.545 8.279 -0.3495 0.6678 0.5817 +15714TIP3 OH2 1764 8.819 1.440 7.543 -0.3471 0.3760 -0.2399 +15714TIP3 H1 1765 8.885 1.395 7.595 0.0188 0.5744 -0.5291 +15714TIP3 H2 1766 8.735 1.413 7.582 -0.0636 1.0706 0.9093 +15715TIP3 OH2 1767 10.420 9.441 9.372 0.4064 -0.2945 -0.2052 +15715TIP3 H1 1768 10.513 9.419 9.378 0.0582 -1.9710 -0.6337 +15715TIP3 H2 1769 10.403 9.448 9.278 -0.1541 -1.2096 -0.1836 +15716TIP3 OH2 1770 10.356 3.499 7.570 -0.1945 -0.3192 0.0005 +15716TIP3 H1 1771 10.292 3.458 7.513 -1.0027 0.8743 0.0221 +15716TIP3 H2 1772 10.432 3.441 7.566 -1.5418 -2.2164 0.6397 +15717TIP3 OH2 1773 10.415 8.513 8.763 -0.1119 -0.2099 -0.0134 +15717TIP3 H1 1774 10.437 8.457 8.837 -0.7347 -1.0815 -0.4657 +15717TIP3 H2 1775 10.404 8.601 8.801 -0.9253 -0.7285 1.0118 +15718TIP3 OH2 1776 1.091 10.771 10.525 0.4927 -0.3247 -0.1279 +15718TIP3 H1 1777 1.163 10.728 10.571 1.0103 0.5176 -0.1347 +15718TIP3 H2 1778 1.012 10.735 10.566 0.9246 -0.6348 0.4546 +15719TIP3 OH2 1779 5.519 7.615 9.178 0.1375 -0.0926 0.8715 +15719TIP3 H1 1780 5.553 7.615 9.268 3.1437 0.1206 -0.1249 +15719TIP3 H2 1781 5.543 7.530 9.143 0.6693 0.4955 -0.2479 +15720TIP3 OH2 1782 3.163 0.305 11.504 -0.3869 0.1851 -0.1042 +15720TIP3 H1 1783 3.085 0.358 11.489 0.7032 1.6027 -1.0612 +15720TIP3 H2 1784 3.210 0.350 11.574 -0.1617 -0.3486 0.0933 +15721TIP3 OH2 1785 6.746 6.531 13.824 -0.2857 0.6709 -0.0937 +15721TIP3 H1 1786 6.709 6.616 13.847 -1.6100 0.0327 0.2520 +15721TIP3 H2 1787 6.779 6.496 13.907 1.1009 1.1963 -0.3832 +15722TIP3 OH2 1788 7.992 0.248 8.904 0.1335 -0.0622 -0.2521 +15722TIP3 H1 1789 8.021 0.251 8.812 0.9667 1.5854 0.0262 +15722TIP3 H2 1790 7.969 0.156 8.918 0.3120 -0.4259 -2.0068 +15723TIP3 OH2 1791 10.523 8.452 14.161 0.5954 0.4743 -0.3671 +15723TIP3 H1 1792 10.481 8.447 14.075 1.8670 -0.3533 -0.9624 +15723TIP3 H2 1793 10.466 8.510 14.212 0.1013 1.3854 -1.9145 +15724TIP3 OH2 1794 11.312 3.241 8.121 0.2828 0.0265 0.1172 +15724TIP3 H1 1795 11.278 3.280 8.041 0.2489 -2.2191 -1.0372 +15724TIP3 H2 1796 11.397 3.283 8.134 -0.3305 1.4585 -0.2331 +15725TIP3 OH2 1797 10.246 8.175 8.534 0.1332 0.1136 -0.9632 +15725TIP3 H1 1798 10.193 8.204 8.608 0.3423 1.8681 -1.4423 +15725TIP3 H2 1799 10.275 8.257 8.493 1.1614 -0.8213 -2.1596 +15726TIP3 OH2 1800 2.437 0.492 8.085 -0.4372 -0.0791 -0.0628 +15726TIP3 H1 1801 2.395 0.577 8.099 1.8857 1.3411 -1.0200 +15726TIP3 H2 1802 2.442 0.454 8.173 1.3242 2.2952 1.0013 +15727TIP3 OH2 1803 0.202 11.091 15.054 0.4521 0.4287 -0.5618 +15727TIP3 H1 1804 0.108 11.085 15.071 0.6071 2.4819 1.5345 +15727TIP3 H2 1805 0.242 11.050 15.131 1.2412 1.4182 -0.4351 +15728TIP3 OH2 1806 1.777 11.163 8.056 0.3141 -0.2781 0.5241 +15728TIP3 H1 1807 1.695 11.159 8.007 -0.2421 -0.8612 1.4623 +15728TIP3 H2 1808 1.750 11.173 8.147 1.3239 1.8887 0.6590 +15729TIP3 OH2 1809 0.987 9.330 8.678 0.3275 0.3274 0.2490 +15729TIP3 H1 1810 1.002 9.245 8.719 -1.3984 -0.6471 -0.9886 +15729TIP3 H2 1811 1.074 9.367 8.667 1.0588 -0.8849 1.6247 +15730TIP3 OH2 1812 11.505 4.408 10.411 -0.3556 0.6554 -0.2114 +15730TIP3 H1 1813 11.572 4.344 10.388 -0.6013 -0.1637 1.2306 +15730TIP3 H2 1814 11.424 4.371 10.377 -0.4987 0.1628 0.6283 +15731TIP3 OH2 1815 6.123 6.533 15.054 0.2460 0.3838 0.6354 +15731TIP3 H1 1816 6.157 6.506 14.968 -0.9709 0.8501 -0.0070 +15731TIP3 H2 1817 6.089 6.621 15.040 -0.5701 0.2113 1.4397 +15732TIP3 OH2 1818 8.065 5.014 9.588 0.1701 -0.2639 0.0706 +15732TIP3 H1 1819 8.160 5.003 9.578 0.4574 -1.4457 3.0381 +15732TIP3 H2 1820 8.056 5.087 9.649 -0.9702 0.8827 -1.3816 +15733TIP3 OH2 1821 3.965 0.761 7.914 0.6032 0.0208 -0.2819 +15733TIP3 H1 1822 3.939 0.699 7.846 0.4855 0.6083 -0.7805 +15733TIP3 H2 1823 4.015 0.828 7.868 0.2519 0.5979 0.1617 +15734TIP3 OH2 1824 3.036 9.610 13.801 -0.2272 0.2702 -0.0154 +15734TIP3 H1 1825 3.026 9.573 13.889 -0.0604 2.5007 1.0135 +15734TIP3 H2 1826 3.123 9.580 13.772 1.1247 2.0215 1.9424 +15735TIP3 OH2 1827 9.901 2.109 11.190 0.5538 0.1123 0.3151 +15735TIP3 H1 1828 9.978 2.149 11.150 3.2324 -3.3119 1.5284 +15735TIP3 H2 1829 9.871 2.045 11.125 1.5828 -1.6416 1.4637 +15736TIP3 OH2 1830 6.913 2.405 13.202 0.1065 0.3009 0.4851 +15736TIP3 H1 1831 6.897 2.359 13.284 -1.9110 -1.4473 -0.7863 +15736TIP3 H2 1832 6.833 2.454 13.185 1.2379 2.2658 0.4637 +15737TIP3 OH2 1833 6.648 1.695 11.941 -0.5380 0.0380 0.0652 +15737TIP3 H1 1834 6.628 1.608 11.907 -1.1454 0.6090 -1.0792 +15737TIP3 H2 1835 6.571 1.748 11.920 0.4950 1.2764 -0.8025 +15738TIP3 OH2 1836 6.380 5.082 13.935 0.5246 -0.1427 -0.3264 +15738TIP3 H1 1837 6.468 5.101 13.902 -0.3911 4.4154 -0.6945 +15738TIP3 H2 1838 6.390 5.085 14.030 0.6138 1.8317 -0.3573 +15739TIP3 OH2 1839 3.221 1.050 10.412 0.2287 0.2720 0.4639 +15739TIP3 H1 1840 3.178 0.995 10.347 -2.8850 -0.0653 2.6038 +15739TIP3 H2 1841 3.219 1.138 10.374 -1.9893 0.1740 0.2169 +15740TIP3 OH2 1842 2.481 10.776 13.901 0.5568 0.1072 -0.1231 +15740TIP3 H1 1843 2.453 10.733 13.820 -0.0704 2.4539 -1.2576 +15740TIP3 H2 1844 2.576 10.772 13.898 0.5477 -2.2526 0.4968 +15741TIP3 OH2 1845 10.472 10.230 13.845 -0.1441 0.2316 -0.5581 +15741TIP3 H1 1846 10.398 10.227 13.783 0.5687 4.6754 -1.9746 +15741TIP3 H2 1847 10.549 10.218 13.789 0.3813 -0.9804 0.3902 +15742TIP3 OH2 1848 0.524 0.029 9.573 0.5991 0.5104 0.1765 +15742TIP3 H1 1849 0.569 0.077 9.503 -1.9769 -0.0252 -2.0037 +15742TIP3 H2 1850 0.431 0.046 9.559 -0.0890 0.1082 3.3588 +15743TIP3 OH2 1851 10.633 5.916 10.070 -0.1355 -0.1478 -0.2090 +15743TIP3 H1 1852 10.638 5.995 10.017 1.6639 -0.2410 -0.2433 +15743TIP3 H2 1853 10.562 5.932 10.132 0.1649 1.4742 -0.2564 +15744TIP3 OH2 1854 1.916 3.155 8.387 -0.1814 0.0545 0.1396 +15744TIP3 H1 1855 1.921 3.160 8.482 -1.2848 0.7164 0.1867 +15744TIP3 H2 1856 2.002 3.181 8.356 0.1285 0.0177 0.9575 +15745TIP3 OH2 1857 2.946 3.385 9.523 -0.0450 0.2520 -0.7190 +15745TIP3 H1 1858 2.869 3.329 9.512 -0.3499 0.4053 0.4627 +15745TIP3 H2 1859 3.018 3.324 9.536 -0.6429 0.0432 2.3226 +15746TIP3 OH2 1860 0.557 7.639 11.086 -0.1413 -0.0179 0.0492 +15746TIP3 H1 1861 0.629 7.700 11.102 0.5927 -0.8719 0.0912 +15746TIP3 H2 1862 0.591 7.578 11.020 -0.9453 -0.2403 -0.1744 +15747TIP3 OH2 1863 9.756 0.803 9.101 0.8770 -0.3542 0.2826 +15747TIP3 H1 1864 9.683 0.748 9.070 -0.5064 2.0900 -1.1138 +15747TIP3 H2 1865 9.789 0.758 9.178 -1.9104 -1.7496 0.7791 +15748TIP3 OH2 1866 7.383 8.236 8.011 0.0340 -0.1047 0.5689 +15748TIP3 H1 1867 7.444 8.164 8.026 0.1070 0.3549 2.7246 +15748TIP3 H2 1868 7.433 8.299 7.959 0.9292 -0.3610 1.0966 +15749TIP3 OH2 1869 3.762 7.030 14.382 -0.2540 -0.2181 0.3601 +15749TIP3 H1 1870 3.817 6.954 14.398 -0.3814 -0.3669 0.0916 +15749TIP3 H2 1871 3.820 7.092 14.337 -0.1573 -0.1658 0.5574 +15750TIP3 OH2 1872 3.962 0.515 10.308 -0.2749 -0.2538 -0.0959 +15750TIP3 H1 1873 3.981 0.516 10.402 0.9686 -0.8810 -0.3131 +15750TIP3 H2 1874 3.875 0.477 10.301 0.4278 -2.1355 0.7049 +15751TIP3 OH2 1875 1.490 10.789 12.074 -0.2711 -0.3496 -1.0644 +15751TIP3 H1 1876 1.554 10.733 12.028 -0.3124 -0.9696 -0.3780 +15751TIP3 H2 1877 1.498 10.765 12.166 0.2434 1.3220 -0.6347 +15752TIP3 OH2 1878 3.381 10.046 9.886 0.4177 -0.0734 -0.3881 +15752TIP3 H1 1879 3.355 10.113 9.822 1.8375 1.3208 0.4330 +15752TIP3 H2 1880 3.315 10.052 9.954 0.1639 0.0236 -0.6381 +15753TIP3 OH2 1881 10.556 6.628 9.715 -0.1094 0.5272 -0.0043 +15753TIP3 H1 1882 10.589 6.678 9.640 0.7985 1.0920 0.7560 +15753TIP3 H2 1883 10.614 6.651 9.787 0.2791 -1.5381 0.4174 +15754TIP3 OH2 1884 7.140 0.689 11.757 -0.0357 0.6599 0.1945 +15754TIP3 H1 1885 7.189 0.737 11.824 -0.1743 0.6876 0.2755 +15754TIP3 H2 1886 7.073 0.751 11.728 0.0908 0.6850 -0.0457 +15755TIP3 OH2 1887 11.480 1.669 10.555 -0.2646 0.3173 -0.3532 +15755TIP3 H1 1888 11.409 1.709 10.503 -0.8513 -2.2389 -1.6885 +15755TIP3 H2 1889 11.530 1.618 10.491 -1.2688 -3.3443 1.5178 +15756TIP3 OH2 1890 0.994 10.942 7.742 -0.4058 -0.2370 -0.2495 +15756TIP3 H1 1891 0.919 10.990 7.778 0.3522 -0.1779 1.3500 +15756TIP3 H2 1892 1.067 11.003 7.750 0.8646 -1.9192 3.0109 +15757TIP3 OH2 1893 5.264 3.199 10.356 0.2689 0.1051 -0.3577 +15757TIP3 H1 1894 5.327 3.260 10.395 0.2042 -0.0017 -0.0829 +15757TIP3 H2 1895 5.310 3.161 10.281 -0.2445 1.6882 -1.5309 +15758TIP3 OH2 1896 2.693 8.051 9.356 -0.0657 -0.7053 -0.4465 +15758TIP3 H1 1897 2.686 7.956 9.351 0.5320 -0.7023 -1.3520 +15758TIP3 H2 1898 2.612 8.083 9.315 -1.1109 -0.8143 1.4118 +15759TIP3 OH2 1899 9.695 8.838 14.485 -0.4438 -0.0554 0.3073 +15759TIP3 H1 1900 9.717 8.772 14.551 -0.9215 -1.9482 -1.3347 +15759TIP3 H2 1901 9.772 8.841 14.428 -1.0316 -0.3818 -0.5256 +15760TIP3 OH2 1902 8.248 7.611 12.206 0.0671 -0.2559 0.2803 +15760TIP3 H1 1903 8.237 7.705 12.195 0.2830 -0.2974 -0.2866 +15760TIP3 H2 1904 8.202 7.572 12.132 0.6880 -0.5657 0.0497 +15761TIP3 OH2 1905 10.075 5.501 8.345 -0.3308 0.1792 -0.2537 +15761TIP3 H1 1906 10.051 5.557 8.419 0.5505 -0.9383 0.9326 +15761TIP3 H2 1907 9.995 5.455 8.322 -0.5943 0.4708 0.0625 +15762TIP3 OH2 1908 10.843 9.418 8.561 0.5497 -0.4725 0.1659 +15762TIP3 H1 1909 10.793 9.498 8.580 0.0396 -0.3227 -1.6236 +15762TIP3 H2 1910 10.793 9.374 8.492 1.6339 -1.5575 0.0416 +15763TIP3 OH2 1911 2.635 4.344 8.256 -0.0402 0.2062 -0.1175 +15763TIP3 H1 1912 2.691 4.294 8.315 -1.2164 -1.2596 -0.1705 +15763TIP3 H2 1913 2.562 4.373 8.311 -1.0357 -0.9881 -0.7564 +15764TIP3 OH2 1914 4.656 2.399 13.569 0.0476 -0.5883 0.1968 +15764TIP3 H1 1915 4.706 2.398 13.488 0.9827 0.2490 0.7457 +15764TIP3 H2 1916 4.591 2.468 13.556 0.4206 -0.2169 0.2848 +15765TIP3 OH2 1917 6.555 1.090 11.789 -0.0270 -0.3568 0.2750 +15765TIP3 H1 1918 6.511 1.033 11.852 0.5756 -0.3857 0.6878 +15765TIP3 H2 1919 6.562 1.174 11.833 0.4147 -0.3814 0.2646 +15766TIP3 OH2 1920 6.049 0.679 8.187 0.2732 0.3625 -0.6141 +15766TIP3 H1 1921 6.052 0.600 8.134 -1.2119 -0.0511 -0.1254 +15766TIP3 H2 1922 5.956 0.690 8.209 0.5418 1.8444 -0.0797 +15767TIP3 OH2 1923 10.996 4.509 14.521 0.1609 -0.4159 0.1859 +15767TIP3 H1 1924 10.952 4.560 14.590 2.0431 2.5056 -0.5936 +15767TIP3 H2 1925 11.077 4.479 14.562 -0.0063 -1.0910 0.0299 +15768TIP3 OH2 1926 0.116 1.006 9.519 0.3825 -0.5545 -0.1630 +15768TIP3 H1 1927 0.022 1.001 9.538 0.1544 -0.4479 -1.2070 +15768TIP3 H2 1928 0.157 1.009 9.605 -0.5836 -0.3521 0.3128 +15769TIP3 OH2 1929 6.430 0.744 9.020 0.3527 0.6040 0.2139 +15769TIP3 H1 1930 6.420 0.827 8.974 -0.7611 0.1979 -0.3194 +15769TIP3 H2 1931 6.358 0.690 8.987 0.6985 -0.3637 1.0018 +15770TIP3 OH2 1932 5.182 5.202 9.577 0.1369 0.0120 -0.0544 +15770TIP3 H1 1933 5.260 5.146 9.576 0.0397 -0.1728 -2.1565 +15770TIP3 H2 1934 5.110 5.143 9.601 0.2869 -0.3798 -0.5620 +15771TIP3 OH2 1935 9.546 0.343 7.280 -0.0547 -0.3812 0.0706 +15771TIP3 H1 1936 9.490 0.334 7.203 1.2444 0.2418 -0.9808 +15771TIP3 H2 1937 9.533 0.261 7.329 -0.4753 -1.0313 -1.0919 +15772TIP3 OH2 1938 10.820 1.102 9.704 -0.0888 -0.0368 -0.3049 +15772TIP3 H1 1939 10.753 1.113 9.772 -0.5507 0.7862 -0.8761 +15772TIP3 H2 1940 10.877 1.033 9.738 -1.4827 -1.0956 -0.0059 +15773TIP3 OH2 1941 7.140 8.496 9.312 -0.0475 -1.0067 -0.4592 +15773TIP3 H1 1942 7.235 8.487 9.303 0.0617 -1.3812 0.8558 +15773TIP3 H2 1943 7.112 8.532 9.228 1.0761 -2.1649 -1.3833 +15774TIP3 OH2 1944 0.650 9.623 11.874 -0.0782 -0.0429 -0.2749 +15774TIP3 H1 1945 0.665 9.529 11.873 -1.3229 -0.3486 -3.4318 +15774TIP3 H2 1946 0.557 9.633 11.853 0.1184 1.8801 -0.4283 +15775TIP3 OH2 1947 5.557 3.212 9.833 -0.2453 0.3093 0.5197 +15775TIP3 H1 1948 5.513 3.267 9.897 -0.3528 1.2821 -0.3621 +15775TIP3 H2 1949 5.492 3.200 9.763 -0.0737 -0.5876 0.5038 +15776TIP3 OH2 1950 1.735 8.837 8.630 -0.3589 0.3347 0.2308 +15776TIP3 H1 1951 1.793 8.842 8.706 -1.4232 0.1106 1.0888 +15776TIP3 H2 1952 1.762 8.909 8.574 1.7770 -0.7049 -0.1707 +15777TIP3 OH2 1953 8.171 6.178 10.653 0.9069 -0.4546 -0.5260 +15777TIP3 H1 1954 8.206 6.108 10.597 -0.2399 -0.6118 -1.0685 +15777TIP3 H2 1955 8.090 6.142 10.689 0.3357 0.5731 -0.7525 +15778TIP3 OH2 1956 10.668 8.287 8.275 -0.4699 -0.0577 -0.2638 +15778TIP3 H1 1957 10.749 8.305 8.324 -1.3480 0.6998 0.9594 +15778TIP3 H2 1958 10.684 8.325 8.189 0.0319 1.2075 0.3577 +15779TIP3 OH2 1959 6.248 3.733 12.522 0.2691 -0.1369 -0.7005 +15779TIP3 H1 1960 6.266 3.660 12.463 -1.3157 -1.0698 -0.0857 +15779TIP3 H2 1961 6.188 3.697 12.587 -0.1073 1.5773 -0.0508 +15780TIP3 OH2 1962 3.641 11.216 9.897 0.0050 -0.6068 -0.1047 +15780TIP3 H1 1963 3.624 11.288 9.837 -0.3771 1.0905 1.9446 +15780TIP3 H2 1964 3.735 11.201 9.892 0.1693 0.4157 -0.1260 +15781TIP3 OH2 1965 0.499 10.853 9.223 -0.6358 0.3817 0.6868 +15781TIP3 H1 1966 0.567 10.920 9.234 -1.1503 1.0011 0.2098 +15781TIP3 H2 1967 0.476 10.827 9.312 0.4079 -0.0328 0.8512 +15782TIP3 OH2 1968 4.126 6.228 13.120 0.1078 -0.3378 0.3593 +15782TIP3 H1 1969 4.050 6.202 13.171 -0.5999 2.0016 0.6290 +15782TIP3 H2 1970 4.194 6.246 13.185 0.0744 -0.0045 0.3059 +15783TIP3 OH2 1971 9.292 10.184 7.375 -0.3957 -0.4746 0.3414 +15783TIP3 H1 1972 9.279 10.273 7.407 0.3436 0.0842 -0.8102 +15783TIP3 H2 1973 9.206 10.155 7.345 -0.2815 0.6467 -1.1482 +15784TIP3 OH2 1974 6.124 6.691 12.983 -0.3750 -0.1249 0.2813 +15784TIP3 H1 1975 6.042 6.723 12.943 1.2088 1.5915 -1.8543 +15784TIP3 H2 1976 6.192 6.744 12.943 2.1303 -3.4045 -0.2166 +15785TIP3 OH2 1977 10.049 6.152 14.242 -0.1661 -0.0173 -0.1777 +15785TIP3 H1 1978 10.034 6.246 14.255 0.0181 -0.0806 0.5199 +15785TIP3 H2 1979 10.143 6.141 14.253 -0.1676 -0.2604 -0.4080 +15786TIP3 OH2 1980 3.574 2.099 11.381 -0.4058 -0.3243 -0.2070 +15786TIP3 H1 1981 3.540 2.037 11.316 0.2688 -0.6350 -0.2710 +15786TIP3 H2 1982 3.572 2.184 11.336 1.0994 -0.7027 -1.0466 +15787TIP3 OH2 1983 3.345 7.949 10.311 0.0860 -0.1100 -0.1490 +15787TIP3 H1 1984 3.378 7.944 10.401 1.0566 -0.6070 -0.5177 +15787TIP3 H2 1985 3.423 7.944 10.256 -0.6400 -3.2700 -1.1210 +15788TIP3 OH2 1986 8.056 8.513 13.916 -0.0665 -0.7013 -0.4635 +15788TIP3 H1 1987 8.102 8.452 13.858 2.5671 -0.1170 0.8546 +15788TIP3 H2 1988 8.121 8.538 13.982 -1.5539 2.1660 0.1045 +15789TIP3 OH2 1989 4.906 10.492 11.088 -0.5397 0.3597 -0.1686 +15789TIP3 H1 1990 4.813 10.472 11.076 -1.1186 1.1896 2.4139 +15789TIP3 H2 1991 4.930 10.448 11.170 0.6962 2.0785 0.4538 +15790TIP3 OH2 1992 5.896 2.950 14.647 0.0621 -0.6189 -0.1379 +15790TIP3 H1 1993 5.952 2.971 14.572 -1.6817 1.0527 -1.0459 +15790TIP3 H2 1994 5.825 2.897 14.611 -1.1899 0.8051 0.1292 +15791TIP3 OH2 1995 6.835 8.674 7.603 -0.0789 -0.2424 -0.1517 +15791TIP3 H1 1996 6.755 8.663 7.551 -0.9444 2.8763 0.2973 +15791TIP3 H2 1997 6.810 8.647 7.691 -0.0897 -0.9276 -0.3596 +15792TIP3 OH2 1998 9.011 11.466 7.323 0.6316 0.2471 -0.0900 +15792TIP3 H1 1999 9.096 11.511 7.327 0.6684 0.1138 0.7358 +15792TIP3 H2 2000 9.020 11.404 7.250 1.8519 -0.9733 1.0386 +15793TIP3 OH2 2001 4.083 3.414 11.265 -0.6514 0.2681 0.7299 +15793TIP3 H1 2002 4.091 3.491 11.209 -1.1172 0.4957 0.9776 +15793TIP3 H2 2003 4.018 3.438 11.330 -2.2713 -1.0248 -0.3351 +15794TIP3 OH2 2004 5.673 6.008 13.228 -0.5722 -0.3295 -0.0736 +15794TIP3 H1 2005 5.629 5.923 13.216 -2.2211 0.3569 0.7619 +15794TIP3 H2 2006 5.743 5.990 13.290 -2.3478 -0.6873 1.9386 +15795TIP3 OH2 2007 9.276 0.991 8.765 -0.2948 0.1684 0.1347 +15795TIP3 H1 2008 9.363 0.975 8.802 0.9361 0.6460 -2.3190 +15795TIP3 H2 2009 9.259 0.913 8.711 -1.7447 -0.2389 1.1250 +15796TIP3 OH2 2010 3.484 10.792 13.465 -0.3727 -0.0792 0.4902 +15796TIP3 H1 2011 3.520 10.825 13.383 -1.0453 0.7493 0.5160 +15796TIP3 H2 2012 3.453 10.870 13.511 -1.0167 -0.6429 1.0363 +15797TIP3 OH2 2013 11.277 11.039 9.172 -0.0440 0.3367 -0.3021 +15797TIP3 H1 2014 11.339 11.093 9.124 -0.8111 1.1253 -0.4275 +15797TIP3 H2 2015 11.285 11.067 9.263 1.0406 -0.8021 -0.0167 +15798TIP3 OH2 2016 8.253 3.098 11.589 0.1313 -0.5113 -0.5558 +15798TIP3 H1 2017 8.253 3.161 11.661 0.7801 -0.0982 -0.9145 +15798TIP3 H2 2018 8.299 3.022 11.624 0.7624 -0.1753 -0.6468 +15799TIP3 OH2 2019 2.288 8.775 0.855 -0.1588 0.1157 -0.0582 +15799TIP3 H1 2020 2.246 8.729 0.783 0.4542 1.7976 -1.5483 +15799TIP3 H2 2021 2.215 8.809 0.907 -0.6018 -1.2461 0.2635 +15800TIP3 OH2 2022 10.766 11.336 12.930 0.2269 1.0859 -0.6738 +15800TIP3 H1 2023 10.741 11.348 12.838 0.2591 2.6499 -0.4962 +15800TIP3 H2 2024 10.838 11.398 12.943 1.0449 0.0022 0.0937 +15801TIP3 OH2 2025 4.431 4.350 12.596 0.1753 -0.3555 0.0018 +15801TIP3 H1 2026 4.419 4.387 12.683 -0.0490 -1.0831 0.2928 +15801TIP3 H2 2027 4.408 4.257 12.606 -0.6536 -0.2794 -1.0169 +15802TIP3 OH2 2028 1.978 10.625 12.706 0.2609 -0.0094 -0.0876 +15802TIP3 H1 2029 2.006 10.545 12.661 -2.2036 0.3549 -2.4650 +15802TIP3 H2 2030 2.020 10.696 12.658 -1.7795 0.3407 -1.4741 +15803TIP3 OH2 2031 4.444 0.696 8.070 -0.4356 0.1778 -0.0355 +15803TIP3 H1 2032 4.513 0.649 8.023 1.2234 2.5892 -0.1838 +15803TIP3 H2 2033 4.467 0.684 8.162 0.6397 1.4847 -0.0932 +15804TIP3 OH2 2034 9.813 8.422 12.142 -0.2746 0.0974 0.0082 +15804TIP3 H1 2035 9.725 8.440 12.109 -0.3080 -0.0690 0.0031 +15804TIP3 H2 2036 9.824 8.484 12.215 0.7944 2.2980 -1.9138 +15805TIP3 OH2 2037 11.570 7.652 19.172 -0.1349 -0.0407 0.3169 +15805TIP3 H1 2038 11.529 7.711 19.236 -1.2059 -0.8688 0.4125 +15805TIP3 H2 2039 11.586 7.708 19.096 -1.6658 0.2789 0.1914 +15806TIP3 OH2 2040 6.344 7.457 11.646 0.3793 -0.2503 -0.3901 +15806TIP3 H1 2041 6.412 7.452 11.579 -1.0872 0.3128 -2.0192 +15806TIP3 H2 2042 6.288 7.530 11.617 0.2299 0.6895 2.0154 +15807TIP3 OH2 2043 3.028 10.281 12.031 0.0479 -0.3016 -0.1929 +15807TIP3 H1 2044 3.029 10.271 11.936 -0.0928 0.1685 -0.2430 +15807TIP3 H2 2045 2.935 10.282 12.055 0.0848 -0.6193 -0.0290 +15808TIP3 OH2 2046 6.008 2.643 13.103 0.2139 0.2116 -0.0503 +15808TIP3 H1 2047 5.922 2.629 13.064 -0.2269 -0.4563 1.1244 +15808TIP3 H2 2048 6.062 2.675 13.030 -0.5121 -1.1661 -1.2558 +15809TIP3 OH2 2049 9.084 4.253 7.630 -0.5938 -0.1058 0.7352 +15809TIP3 H1 2050 9.123 4.195 7.565 0.2250 2.7298 -1.5180 +15809TIP3 H2 2051 9.057 4.330 7.580 -0.8061 1.8381 3.6228 +15810TIP3 OH2 2052 9.034 9.733 8.417 -0.7838 0.0157 0.0422 +15810TIP3 H1 2053 9.121 9.771 8.424 -1.4623 1.7645 -0.4420 +15810TIP3 H2 2054 8.998 9.741 8.505 -0.6505 -0.2238 0.1202 +15811TIP3 OH2 2055 4.958 1.016 7.194 -0.3732 -0.3003 0.3131 +15811TIP3 H1 2056 4.901 0.941 7.178 1.0917 -1.3370 -0.2792 +15811TIP3 H2 2057 4.906 1.092 7.168 -2.1809 -1.0059 1.6719 +15812TIP3 OH2 2058 0.951 2.629 10.991 -0.0741 -0.0809 0.2990 +15812TIP3 H1 2059 0.928 2.635 11.084 0.7463 -1.7438 0.6373 +15812TIP3 H2 2060 0.969 2.536 10.976 2.3695 0.5107 -0.8941 +15813TIP3 OH2 2061 5.063 8.968 8.876 0.1823 -0.1830 -0.0485 +15813TIP3 H1 2062 5.094 9.056 8.855 -1.7447 0.4190 -0.5370 +15813TIP3 H2 2063 5.033 8.975 8.967 2.6989 -1.1595 0.9629 +15814TIP3 OH2 2064 7.487 10.225 14.761 -0.4250 0.4351 0.2788 +15814TIP3 H1 2065 7.580 10.237 14.780 -0.3618 -0.1590 0.3429 +15814TIP3 H2 2066 7.482 10.141 14.715 -0.8671 0.7097 -0.1855 +15815TIP3 OH2 2067 3.991 8.428 2.337 0.0075 -0.2219 0.3733 +15815TIP3 H1 2068 3.960 8.514 2.366 -0.8046 0.1824 -1.5473 +15815TIP3 H2 2069 4.084 8.440 2.318 -0.2003 0.3462 -0.2878 +15816TIP3 OH2 2070 0.670 2.263 13.682 0.1349 -0.5737 -0.2948 +15816TIP3 H1 2071 0.692 2.251 13.590 -0.0266 1.1412 -0.5780 +15816TIP3 H2 2072 0.612 2.339 13.684 -0.1702 -0.8041 1.1903 +15817TIP3 OH2 2073 8.984 3.459 13.758 0.1164 -0.4599 0.4820 +15817TIP3 H1 2074 8.904 3.408 13.752 0.1732 -0.7127 1.6787 +15817TIP3 H2 2075 8.958 3.540 13.803 0.3583 -0.1420 0.0654 +15818TIP3 OH2 2076 8.245 0.251 9.657 0.3536 -0.2250 0.5532 +15818TIP3 H1 2077 8.235 0.264 9.563 0.9860 0.8008 0.6214 +15818TIP3 H2 2078 8.156 0.262 9.692 0.2144 -0.0176 0.1489 +15819TIP3 OH2 2079 6.712 7.555 13.661 0.4473 0.2681 -0.0029 +15819TIP3 H1 2080 6.721 7.634 13.608 0.5088 -1.6022 -3.0250 +15819TIP3 H2 2081 6.675 7.490 13.601 3.2645 -2.8836 1.3022 +15820TIP3 OH2 2082 1.860 9.508 8.607 0.1567 0.3094 -0.3457 +15820TIP3 H1 2083 1.879 9.566 8.680 0.6780 -0.0493 -0.1914 +15820TIP3 H2 2084 1.918 9.433 8.619 -2.1796 -1.4364 0.8051 +15821TIP3 OH2 2085 7.019 10.037 13.193 -0.0742 0.6647 -0.0734 +15821TIP3 H1 2086 6.944 9.980 13.178 0.7647 -0.2668 -0.8133 +15821TIP3 H2 2087 7.082 9.983 13.241 1.3164 0.4599 -2.0372 +15822TIP3 OH2 2088 2.162 7.155 9.557 0.4168 0.2057 -0.2471 +15822TIP3 H1 2089 2.172 7.116 9.644 0.5558 0.4519 -0.1528 +15822TIP3 H2 2090 2.069 7.146 9.537 0.1240 1.4227 0.5270 +15823TIP3 OH2 2091 8.179 4.033 12.670 0.6076 0.0559 -0.1617 +15823TIP3 H1 2092 8.228 3.976 12.729 -1.2598 -3.1767 -1.4641 +15823TIP3 H2 2093 8.225 4.027 12.587 1.6746 2.4046 0.1822 +15824TIP3 OH2 2094 5.690 3.428 10.927 -0.7241 -0.4058 0.2349 +15824TIP3 H1 2095 5.665 3.513 10.962 0.7451 0.8127 -1.4688 +15824TIP3 H2 2096 5.782 3.419 10.951 -0.2970 -0.5364 -1.3159 +15825TIP3 OH2 2097 7.008 8.385 15.185 0.2515 0.0832 -0.1489 +15825TIP3 H1 2098 7.047 8.298 15.196 2.1446 1.0457 1.1614 +15825TIP3 H2 2099 7.071 8.434 15.132 -0.6449 0.7872 -0.5979 +15826TIP3 OH2 2100 3.694 10.952 10.648 -0.6543 0.1084 0.2254 +15826TIP3 H1 2101 3.732 10.864 10.646 -2.8119 -0.8823 -0.9715 +15826TIP3 H2 2102 3.634 10.953 10.574 -0.7601 2.5888 0.2846 +15827TIP3 OH2 2103 4.577 5.842 8.926 0.1505 0.3408 -0.5601 +15827TIP3 H1 2104 4.492 5.869 8.960 -0.5512 -1.8546 -0.3999 +15827TIP3 H2 2105 4.588 5.752 8.958 2.3328 0.4204 -0.9620 +15828TIP3 OH2 2106 4.253 7.594 13.943 0.0717 0.2377 -0.6913 +15828TIP3 H1 2107 4.260 7.498 13.945 -1.3325 0.0999 -1.3565 +15828TIP3 H2 2108 4.314 7.621 13.875 1.6334 -0.0230 0.5353 +15829TIP3 OH2 2109 0.341 3.963 8.019 -0.1759 -0.7901 0.2153 +15829TIP3 H1 2110 0.392 3.968 8.100 -0.4055 0.3083 0.3099 +15829TIP3 H2 2111 0.406 3.978 7.950 -0.0654 -1.2261 0.2226 +15830TIP3 OH2 2112 9.501 5.615 8.579 -0.1225 -0.8063 -0.1632 +15830TIP3 H1 2113 9.487 5.642 8.670 -0.3827 0.6926 -0.6165 +15830TIP3 H2 2114 9.552 5.686 8.540 0.5351 -1.7217 -1.0451 +15831TIP3 OH2 2115 1.637 4.767 12.610 -0.1414 0.8954 0.0657 +15831TIP3 H1 2116 1.630 4.856 12.574 -0.0528 0.7540 -0.3119 +15831TIP3 H2 2117 1.613 4.776 12.702 2.2796 1.7378 0.6860 +15832TIP3 OH2 2118 7.247 6.753 13.253 0.4033 -0.1892 -0.3558 +15832TIP3 H1 2119 7.251 6.697 13.331 -0.1959 0.6691 0.3069 +15832TIP3 H2 2120 7.164 6.730 13.212 0.6365 -0.5139 -0.6544 +15833TIP3 OH2 2121 2.430 5.025 11.738 0.7474 -0.4852 -0.1658 +15833TIP3 H1 2122 2.417 4.982 11.822 0.9623 0.4301 0.3468 +15833TIP3 H2 2123 2.507 4.981 11.701 -0.5760 -2.3317 -0.8610 +15834TIP3 OH2 2124 7.663 11.124 9.181 -0.7828 0.2799 -0.1214 +15834TIP3 H1 2125 7.752 11.159 9.175 -0.6517 0.5902 2.5594 +15834TIP3 H2 2126 7.670 11.037 9.141 0.6960 0.3312 -0.0466 +15835TIP3 OH2 2127 -0.018 11.380 14.946 -0.1681 -0.5611 0.3888 +15835TIP3 H1 2128 0.018 11.458 14.903 -1.2914 -0.5007 -0.5058 +15835TIP3 H2 2129 0.055 11.345 14.997 0.5082 0.7795 0.4017 +15836TIP3 OH2 2130 8.471 7.913 7.192 -0.0148 0.1158 -0.4367 +15836TIP3 H1 2131 8.551 7.966 7.192 -0.2192 0.4377 0.0099 +15836TIP3 H2 2132 8.403 7.974 7.163 -0.0551 -0.2302 -1.0752 +15837TIP3 OH2 2133 5.530 3.594 7.802 -0.1010 0.5038 -0.5736 +15837TIP3 H1 2134 5.540 3.685 7.776 -0.6602 0.3674 -1.2828 +15837TIP3 H2 2135 5.589 3.584 7.877 1.4884 0.9237 -1.7266 +15838TIP3 OH2 2136 0.576 0.752 9.099 0.4391 -0.0678 0.7544 +15838TIP3 H1 2137 0.540 0.824 9.151 0.5584 -0.7074 1.7547 +15838TIP3 H2 2138 0.670 0.770 9.093 0.2898 0.5109 -0.0887 +15839TIP3 OH2 2139 3.144 3.888 10.399 -0.3196 -0.4181 -0.1528 +15839TIP3 H1 2140 3.217 3.945 10.425 0.4867 -1.9844 1.1543 +15839TIP3 H2 2141 3.186 3.809 10.365 -1.4098 -0.9807 -0.2391 +15840TIP3 OH2 2142 9.065 11.293 11.422 -0.3005 -0.4155 0.3040 +15840TIP3 H1 2143 9.039 11.264 11.334 -1.6913 1.5549 -0.0130 +15840TIP3 H2 2144 9.083 11.212 11.470 -0.8517 -1.6028 -1.3832 +15841TIP3 OH2 2145 0.300 8.553 13.350 0.1087 -0.2484 0.1317 +15841TIP3 H1 2146 0.232 8.569 13.285 0.3685 0.7067 0.0741 +15841TIP3 H2 2147 0.370 8.614 13.327 0.9606 -1.1553 0.2380 +15842TIP3 OH2 2148 10.639 7.449 10.424 -0.2466 0.5544 0.5856 +15842TIP3 H1 2149 10.684 7.375 10.383 -0.3353 0.5795 0.4433 +15842TIP3 H2 2150 10.702 7.483 10.488 -0.1799 0.3982 0.6023 +15843TIP3 OH2 2151 4.649 10.858 12.243 0.3968 0.3127 -0.1115 +15843TIP3 H1 2152 4.642 10.771 12.204 -0.9694 0.6553 -0.6851 +15843TIP3 H2 2153 4.633 10.919 12.170 -0.4257 1.0013 0.6186 +15844TIP3 OH2 2154 7.286 1.299 10.731 -0.4002 0.3518 -0.4526 +15844TIP3 H1 2155 7.353 1.367 10.738 -0.4512 0.4211 -0.6236 +15844TIP3 H2 2156 7.298 1.245 10.810 1.5369 -1.1537 -1.6619 +15845TIP3 OH2 2157 2.058 2.133 6.879 -0.0505 0.3730 0.4955 +15845TIP3 H1 2158 2.121 2.160 6.946 -1.3352 0.8803 1.5335 +15845TIP3 H2 2159 2.055 2.207 6.819 0.0533 0.5101 0.6578 +15846TIP3 OH2 2160 2.489 1.341 11.290 -0.0403 0.4559 -0.0442 +15846TIP3 H1 2161 2.560 1.289 11.252 -0.7651 -1.1877 0.7695 +15846TIP3 H2 2162 2.515 1.352 11.382 -0.7826 -0.0945 0.2413 +15847TIP3 OH2 2163 5.850 11.011 12.619 -0.2463 -0.3086 -0.1298 +15847TIP3 H1 2164 5.869 11.083 12.678 0.2901 -1.5170 1.2333 +15847TIP3 H2 2165 5.918 10.946 12.638 -1.3841 -1.6457 -0.4773 +15848TIP3 OH2 2166 3.501 9.078 13.670 0.1772 0.1509 0.5018 +15848TIP3 H1 2167 3.487 8.983 13.672 -1.4201 0.2819 -1.3577 +15848TIP3 H2 2168 3.414 9.115 13.685 0.4111 1.2700 -0.7362 +15849TIP3 OH2 2169 3.406 2.197 11.982 0.2256 -0.4977 0.3505 +15849TIP3 H1 2170 3.487 2.239 12.011 -0.9417 0.9224 1.8070 +15849TIP3 H2 2171 3.378 2.249 11.907 0.7474 -1.1154 -0.2814 +15850TIP3 OH2 2172 8.200 0.444 12.690 0.3612 -0.6624 0.0204 +15850TIP3 H1 2173 8.120 0.453 12.639 0.8981 -2.7109 -1.2750 +15850TIP3 H2 2174 8.265 0.413 12.628 1.7932 -0.5399 1.3800 +15851TIP3 OH2 2175 5.396 5.041 9.590 -0.0645 0.7577 0.2408 +15851TIP3 H1 2176 5.481 5.072 9.558 0.2368 1.3160 1.5306 +15851TIP3 H2 2177 5.405 5.040 9.685 -2.1399 2.7456 0.5302 +15852TIP3 OH2 2178 6.994 5.906 13.439 0.1417 -0.0745 0.2912 +15852TIP3 H1 2179 6.992 5.921 13.533 1.0482 -1.1587 0.5064 +15852TIP3 H2 2180 6.920 5.956 13.405 -1.1055 -0.8585 1.7439 +15853TIP3 OH2 2181 1.231 0.393 9.213 -0.2232 0.1210 -0.1561 +15853TIP3 H1 2182 1.210 0.367 9.303 -0.9156 1.0896 -0.0183 +15853TIP3 H2 2183 1.166 0.459 9.191 -0.2162 -0.2652 -1.4699 +15854TIP3 OH2 2184 11.354 7.044 14.722 -0.1829 -0.3778 0.5268 +15854TIP3 H1 2185 11.424 7.023 14.784 -0.8279 -0.3424 1.2951 +15854TIP3 H2 2186 11.278 6.998 14.756 -0.9254 0.8710 0.6434 +15855TIP3 OH2 2187 3.178 5.884 8.693 -0.2421 -0.0470 0.1574 +15855TIP3 H1 2188 3.269 5.865 8.712 -0.5407 -2.2324 -0.3080 +15855TIP3 H2 2189 3.158 5.963 8.743 1.7460 0.1721 0.6592 +15856TIP3 OH2 2190 6.305 8.582 9.216 -0.7475 0.3277 -0.2627 +15856TIP3 H1 2191 6.314 8.493 9.181 1.5026 0.3942 0.0000 +15856TIP3 H2 2192 6.217 8.609 9.191 -1.0369 -1.5173 -1.4164 +15857TIP3 OH2 2193 -0.004 0.482 14.012 0.4768 0.4671 -0.6129 +15857TIP3 H1 2194 0.031 0.507 13.927 -1.3702 -1.2534 -1.9741 +15857TIP3 H2 2195 -0.007 0.386 14.009 -1.3598 0.4474 0.6392 +15858TIP3 OH2 2196 9.797 4.989 12.042 -0.0117 0.1311 0.7092 +15858TIP3 H1 2197 9.829 4.930 11.974 -1.4658 -0.3578 0.4163 +15858TIP3 H2 2198 9.871 5.001 12.101 0.5057 -1.4662 0.4120 +15859TIP3 OH2 2199 4.239 0.520 7.933 -0.1206 0.0379 -0.1997 +15859TIP3 H1 2200 4.314 0.568 7.970 1.1311 -2.9122 1.3882 +15859TIP3 H2 2201 4.180 0.508 8.007 0.0217 -1.5693 -0.3173 +15860TIP3 OH2 2202 0.329 5.519 14.039 0.1186 -0.4386 1.0282 +15860TIP3 H1 2203 0.270 5.444 14.047 -0.1541 -0.5760 -1.4404 +15860TIP3 H2 2204 0.380 5.501 13.959 0.0088 1.9965 0.3159 +15861TIP3 OH2 2205 3.283 1.340 8.489 0.9329 0.0387 -0.0842 +15861TIP3 H1 2206 3.344 1.317 8.558 0.7164 -2.0427 -0.5371 +15861TIP3 H2 2207 3.197 1.315 8.523 0.4977 1.4121 -0.1059 +15862TIP3 OH2 2208 3.375 0.187 13.414 0.1635 -0.4051 -0.8444 +15862TIP3 H1 2209 3.434 0.175 13.488 -0.7703 -0.6068 -0.1086 +15862TIP3 H2 2210 3.367 0.100 13.375 -0.9430 -0.7442 0.0841 +15863TIP3 OH2 2211 3.865 11.573 9.024 -0.3266 -0.2868 0.4622 +15863TIP3 H1 2212 3.794 11.515 8.997 0.9882 -2.0943 0.7006 +15863TIP3 H2 2213 3.824 11.636 9.083 -1.6039 -1.7652 1.2148 +15864TIP3 OH2 2214 6.511 4.414 8.280 -0.0298 -0.1498 0.8291 +15864TIP3 H1 2215 6.568 4.405 8.204 0.2737 -0.6766 1.1111 +15864TIP3 H2 2216 6.429 4.450 8.245 0.0904 -0.4342 0.2502 +15865TIP3 OH2 2217 8.414 1.324 11.817 0.1091 -0.2057 0.0871 +15865TIP3 H1 2218 8.469 1.367 11.751 -0.5370 1.5621 0.6430 +15865TIP3 H2 2219 8.359 1.265 11.767 0.7002 -0.0522 -0.7769 +15866TIP3 OH2 2220 7.256 3.735 10.848 -0.2452 1.2171 0.1670 +15866TIP3 H1 2221 7.309 3.793 10.793 -2.5284 1.5307 -1.8846 +15866TIP3 H2 2222 7.228 3.790 10.921 -0.6818 2.1083 -0.6550 +15867TIP3 OH2 2223 0.145 2.411 12.629 -0.2911 0.1235 0.0985 +15867TIP3 H1 2224 0.220 2.371 12.585 -0.5693 -0.0592 -0.2095 +15867TIP3 H2 2225 0.183 2.455 12.706 -0.0987 -1.6496 1.0799 +15868TIP3 OH2 2226 8.605 6.039 11.822 0.9135 0.1647 -0.0145 +15868TIP3 H1 2227 8.611 5.943 11.821 1.6729 0.1707 1.5590 +15868TIP3 H2 2228 8.536 6.059 11.759 -0.2794 -1.5088 0.6914 +15869TIP3 OH2 2229 5.240 0.667 7.320 0.4022 -0.1273 -0.1809 +15869TIP3 H1 2230 5.317 0.665 7.377 1.0322 -1.5157 -1.0268 +15869TIP3 H2 2231 5.256 0.598 7.255 -1.6596 -0.6203 -0.2468 +15870TIP3 OH2 2232 6.445 1.107 8.630 0.0745 -0.2961 0.1727 +15870TIP3 H1 2233 6.406 1.167 8.566 0.1170 0.8088 1.1556 +15870TIP3 H2 2234 6.508 1.056 8.579 -0.9194 -0.4380 -0.9457 +15871TIP3 OH2 2235 6.629 5.010 12.076 0.1242 0.0396 0.3341 +15871TIP3 H1 2236 6.571 5.005 12.001 0.0643 0.4629 0.3478 +15871TIP3 H2 2237 6.624 4.924 12.117 -0.7632 0.1701 0.5330 +15872TIP3 OH2 2238 5.584 6.819 9.640 0.2394 -0.7664 -0.2053 +15872TIP3 H1 2239 5.564 6.725 9.640 3.0299 -1.5110 -2.0869 +15872TIP3 H2 2240 5.628 6.833 9.556 0.1050 2.2137 0.1395 +15873TIP3 OH2 2241 5.710 6.205 8.997 -0.2745 0.8868 0.5556 +15873TIP3 H1 2242 5.779 6.271 8.994 -0.7098 1.3357 0.1696 +15873TIP3 H2 2243 5.675 6.203 8.908 1.6234 -1.9388 -0.2733 +15874TIP3 OH2 2244 6.398 9.906 12.257 0.0445 0.0805 0.2404 +15874TIP3 H1 2245 6.488 9.876 12.243 0.0759 0.7091 -0.9761 +15874TIP3 H2 2246 6.366 9.928 12.170 -1.5089 -0.7183 0.5809 +15875TIP3 OH2 2247 0.939 9.884 14.235 -0.4208 0.0371 0.3999 +15875TIP3 H1 2248 0.917 9.829 14.310 -1.4620 0.6872 0.5979 +15875TIP3 H2 2249 0.978 9.963 14.273 1.3581 -0.6558 0.1045 +15876TIP3 OH2 2250 10.480 10.408 11.418 -0.2003 -0.1856 -0.1874 +15876TIP3 H1 2251 10.389 10.419 11.446 -0.6487 -0.6402 -1.3857 +15876TIP3 H2 2252 10.497 10.485 11.363 0.4916 0.4266 0.8564 +15877TIP3 OH2 2253 8.092 10.027 7.500 0.1289 0.3327 -0.0841 +15877TIP3 H1 2254 8.044 9.982 7.431 -1.1520 0.5041 0.6618 +15877TIP3 H2 2255 8.092 10.119 7.474 0.2693 0.2982 -0.2068 +15878TIP3 OH2 2256 7.350 8.150 11.237 -0.0863 0.0220 -0.0853 +15878TIP3 H1 2257 7.322 8.061 11.255 0.7144 -0.0610 0.8211 +15878TIP3 H2 2258 7.426 8.164 11.294 -1.6354 2.0788 1.6827 +15879TIP3 OH2 2259 6.075 10.833 12.612 -0.4578 -0.3269 -0.2942 +15879TIP3 H1 2260 6.160 10.844 12.568 -0.6120 -0.6178 -0.6708 +15879TIP3 H2 2261 6.091 10.764 12.677 0.3560 1.6213 1.6720 +15880TIP3 OH2 2262 6.431 8.476 12.519 -0.6523 -0.0647 0.1059 +15880TIP3 H1 2263 6.452 8.386 12.542 2.0442 0.5991 0.6144 +15880TIP3 H2 2264 6.510 8.509 12.476 -2.3458 1.4354 -2.0633 +15881TIP3 OH2 2265 0.612 10.480 8.760 0.2730 0.5775 -0.3888 +15881TIP3 H1 2266 0.660 10.400 8.780 0.3152 0.9513 1.1305 +15881TIP3 H2 2267 0.528 10.450 8.724 0.7103 -0.1176 -0.8424 +15882TIP3 OH2 2268 11.045 4.145 14.033 -0.3136 -0.2634 0.1655 +15882TIP3 H1 2269 11.109 4.076 14.053 -0.7960 -0.7588 0.0142 +15882TIP3 H2 2270 10.963 4.098 14.016 -0.4099 0.2689 -0.9482 +15883TIP3 OH2 2271 6.146 10.992 7.917 0.5222 -0.2749 0.4165 +15883TIP3 H1 2272 6.209 10.934 7.959 0.3899 -0.5530 0.2381 +15883TIP3 H2 2273 6.197 11.071 7.897 1.2561 -1.0933 -1.1633 +15884TIP3 OH2 2274 6.319 10.656 10.238 -0.0085 -0.2110 -0.0670 +15884TIP3 H1 2275 6.234 10.692 10.262 -0.1936 -1.2934 1.0036 +15884TIP3 H2 2276 6.366 10.730 10.198 -1.8663 0.0600 -1.8641 +15885TIP3 OH2 2277 5.620 7.842 9.531 0.2247 0.7801 0.2123 +15885TIP3 H1 2278 5.693 7.816 9.475 -1.3217 -0.3286 -1.3804 +15885TIP3 H2 2279 5.557 7.770 9.524 -1.1965 1.8667 1.2354 +15886TIP3 OH2 2280 6.387 9.235 8.122 -0.6143 0.6292 0.5431 +15886TIP3 H1 2281 6.407 9.329 8.114 -0.6278 0.5147 -1.0694 +15886TIP3 H2 2282 6.294 9.233 8.146 -0.3424 1.0296 1.7150 +15887TIP3 OH2 2283 5.578 1.878 9.567 -0.2475 -0.4347 0.0748 +15887TIP3 H1 2284 5.655 1.878 9.511 -1.3479 2.3477 -1.6333 +15887TIP3 H2 2285 5.520 1.812 9.529 -0.6840 0.9225 -1.7312 +15888TIP3 OH2 2286 4.873 5.330 8.686 -0.0317 -0.1628 0.3585 +15888TIP3 H1 2287 4.817 5.397 8.648 2.3365 1.5354 -0.3671 +15888TIP3 H2 2288 4.865 5.255 8.627 -1.7986 -0.1298 0.5157 +15889TIP3 OH2 2289 5.448 7.763 13.811 0.1382 -0.0848 -0.1881 +15889TIP3 H1 2290 5.500 7.682 13.814 -1.2212 -0.9800 0.3119 +15889TIP3 H2 2291 5.437 7.788 13.903 0.0926 0.3644 -0.3131 +15890TIP3 OH2 2292 1.872 7.670 11.940 0.5717 0.4097 -0.5150 +15890TIP3 H1 2293 1.862 7.662 11.845 -1.7260 -1.9807 -0.1927 +15890TIP3 H2 2294 1.845 7.585 11.974 -0.0576 1.6530 2.3880 +15891TIP3 OH2 2295 3.333 7.021 10.483 0.1272 -0.2218 0.4729 +15891TIP3 H1 2296 3.413 6.974 10.458 -0.2776 0.0738 -1.5278 +15891TIP3 H2 2297 3.361 7.112 10.493 0.1368 -0.2105 0.3382 +15892TIP3 OH2 2298 10.906 0.086 9.804 -0.4091 0.0174 0.1219 +15892TIP3 H1 2299 10.972 0.020 9.779 -0.0016 0.1748 0.7653 +15892TIP3 H2 2300 10.957 0.156 9.845 -0.8921 0.5276 -0.1368 +15893TIP3 OH2 2301 0.234 6.220 10.293 0.0508 -0.1837 -0.1354 +15893TIP3 H1 2302 0.263 6.231 10.203 0.6449 0.3239 0.1044 +15893TIP3 H2 2303 0.216 6.310 10.323 0.7849 -0.2405 0.5361 +15894TIP3 OH2 2304 7.668 4.990 14.487 -0.4962 0.0654 -0.8850 +15894TIP3 H1 2305 7.707 4.907 14.461 0.1994 0.3570 -0.8167 +15894TIP3 H2 2306 7.676 5.046 14.410 -1.2941 -0.0379 -1.0491 +15895TIP3 OH2 2307 3.468 3.892 14.223 0.0322 0.0191 0.0259 +15895TIP3 H1 2308 3.486 3.916 14.314 2.0028 -0.3185 -0.2198 +15895TIP3 H2 2309 3.374 3.905 14.212 0.0116 1.5387 1.6682 +15896TIP3 OH2 2310 4.599 5.012 13.361 -0.0738 0.2519 0.0644 +15896TIP3 H1 2311 4.610 4.999 13.456 -2.3175 2.5103 0.7191 +15896TIP3 H2 2312 4.540 5.086 13.353 -0.8342 -0.5525 -3.1536 +15897TIP3 OH2 2313 3.027 1.311 10.961 0.3881 -0.2713 0.4107 +15897TIP3 H1 2314 3.079 1.292 10.883 0.1224 0.8803 -0.0713 +15897TIP3 H2 2315 3.074 1.381 11.006 -0.3445 0.2837 0.3474 +15898TIP3 OH2 2316 7.593 6.182 10.142 -0.3740 -0.0511 -0.1206 +15898TIP3 H1 2317 7.649 6.230 10.202 -1.7593 -1.4538 2.4688 +15898TIP3 H2 2318 7.646 6.170 10.063 1.2954 2.4028 0.5268 +15899TIP3 OH2 2319 3.036 0.920 8.555 0.5245 -0.6369 -0.4696 +15899TIP3 H1 2320 3.075 0.834 8.569 -0.3392 -0.8726 0.6730 +15899TIP3 H2 2321 2.977 0.932 8.630 0.6697 0.9712 -0.5838 +15900TIP3 OH2 2322 1.147 0.968 11.714 0.6259 -0.0509 -0.1674 +15900TIP3 H1 2323 1.053 0.984 11.712 0.7944 0.9741 -0.5341 +15900TIP3 H2 2324 1.182 1.037 11.770 1.0829 -0.8812 0.5821 +15901TIP3 OH2 2325 2.481 9.630 10.562 0.3514 -0.1591 0.0239 +15901TIP3 H1 2326 2.418 9.563 10.586 1.8187 -1.9223 -0.8056 +15901TIP3 H2 2327 2.550 9.624 10.628 0.1274 1.1217 0.4098 +15902TIP3 OH2 2328 10.192 0.012 13.455 0.3029 -0.3349 0.1890 +15902TIP3 H1 2329 10.159 0.033 13.543 1.9860 1.6325 0.4154 +15902TIP3 H2 2330 10.127 0.051 13.396 -0.8799 -1.7363 0.5134 +15903TIP3 OH2 2331 8.020 6.205 12.955 0.1320 0.4679 -0.8548 +15903TIP3 H1 2332 8.000 6.293 12.986 0.0651 0.0609 0.3027 +15903TIP3 H2 2333 8.116 6.205 12.946 0.6814 -0.4804 3.0610 +15904TIP3 OH2 2334 7.460 9.136 8.663 -0.3696 -0.0790 -0.2218 +15904TIP3 H1 2335 7.454 9.056 8.610 -0.7184 -0.9780 1.1275 +15904TIP3 H2 2336 7.542 9.127 8.711 -0.7113 0.0763 0.3946 +15905TIP3 OH2 2337 6.466 9.094 10.151 0.1675 -0.1871 -1.0854 +15905TIP3 H1 2338 6.544 9.104 10.206 0.5065 -1.6087 -1.2866 +15905TIP3 H2 2339 6.395 9.127 10.205 0.6981 -0.2602 -0.3235 +15906TIP3 OH2 2340 1.028 4.197 11.130 0.1856 -0.1073 -0.0976 +15906TIP3 H1 2341 1.118 4.198 11.162 -0.2734 2.7758 1.3756 +15906TIP3 H2 2342 0.988 4.121 11.173 1.1372 0.3759 1.7362 +15907TIP3 OH2 2343 3.184 10.024 8.481 0.3080 -0.0469 0.2468 +15907TIP3 H1 2344 3.150 10.074 8.407 0.3944 -2.1040 -1.2740 +15907TIP3 H2 2345 3.271 10.061 8.497 0.7931 -0.3480 -1.5213 +15908TIP3 OH2 2346 2.926 0.404 11.700 0.4594 0.3748 0.1714 +15908TIP3 H1 2347 2.975 0.358 11.768 0.9414 -1.2261 -1.1918 +15908TIP3 H2 2348 2.884 0.335 11.649 0.0749 1.5115 -1.1285 +15909TIP3 OH2 2349 4.478 1.808 10.499 0.0828 -0.8173 -0.1329 +15909TIP3 H1 2350 4.479 1.729 10.445 0.0250 -0.6508 -0.3771 +15909TIP3 H2 2351 4.450 1.778 10.585 2.2525 -1.4837 0.4182 +15910TIP3 OH2 2352 6.406 6.889 14.080 0.3449 -0.1866 -0.3742 +15910TIP3 H1 2353 6.423 6.864 13.989 -1.3687 0.8363 -1.0233 +15910TIP3 H2 2354 6.403 6.985 14.078 2.3094 -0.0287 1.1921 +15911TIP3 OH2 2355 8.448 7.119 11.747 -0.1218 -0.2539 0.2707 +15911TIP3 H1 2356 8.503 7.195 11.769 -1.3166 0.7018 0.1099 +15911TIP3 H2 2357 8.500 7.068 11.686 0.9804 0.0908 0.8949 +15912TIP3 OH2 2358 11.586 6.770 13.898 -0.0408 -0.2323 0.0974 +15912TIP3 H1 2359 11.540 6.701 13.850 -0.1367 -0.0508 -0.0727 +15912TIP3 H2 2360 11.526 6.794 13.969 -0.0341 -0.2785 0.1192 +15913TIP3 OH2 2361 7.961 8.784 12.219 0.2347 0.5195 1.1680 +15913TIP3 H1 2362 8.026 8.714 12.217 -0.3036 0.0257 0.0117 +15913TIP3 H2 2363 8.005 8.857 12.263 2.3619 0.9339 -1.4013 +15914TIP3 OH2 2364 10.397 2.367 10.414 -0.3099 -0.4857 -0.0021 +15914TIP3 H1 2365 10.395 2.419 10.495 -2.7150 0.2113 -0.4344 +15914TIP3 H2 2366 10.459 2.296 10.433 0.8482 0.8839 1.6440 +15915TIP3 OH2 2367 3.282 0.436 12.710 -0.2138 -0.0127 -0.2553 +15915TIP3 H1 2368 3.295 0.369 12.643 0.4846 1.2070 -1.3867 +15915TIP3 H2 2369 3.264 0.516 12.661 0.2794 0.9140 1.0179 +15916TIP3 OH2 2370 8.976 0.236 12.687 -0.7257 0.3258 -0.2265 +15916TIP3 H1 2371 8.963 0.183 12.609 0.4517 0.8325 -0.7796 +15916TIP3 H2 2372 8.956 0.325 12.659 -1.3769 0.3719 0.3482 +15917TIP3 OH2 2373 8.177 10.399 8.413 -0.1394 -0.1972 -0.0215 +15917TIP3 H1 2374 8.120 10.418 8.487 0.6194 1.4090 0.2084 +15917TIP3 H2 2375 8.118 10.387 8.339 -0.8238 1.9859 0.0834 +15918TIP3 OH2 2376 0.269 5.298 10.819 0.2369 0.8405 -0.5046 +15918TIP3 H1 2377 0.231 5.210 10.819 0.4829 0.7315 -0.0850 +15918TIP3 H2 2378 0.198 5.355 10.792 -0.1143 0.5906 -0.1203 +15919TIP3 OH2 2379 6.397 0.402 10.380 0.4585 0.1927 0.2541 +15919TIP3 H1 2380 6.442 0.467 10.434 -0.8508 0.8674 0.5813 +15919TIP3 H2 2381 6.450 0.396 10.301 0.0691 2.5127 -0.2686 +15920TIP3 OH2 2382 3.532 8.930 9.535 0.0278 0.2714 -0.4387 +15920TIP3 H1 2383 3.609 8.987 9.543 -0.2029 0.4710 0.4657 +15920TIP3 H2 2384 3.544 8.865 9.604 -1.4273 1.2838 0.8324 +15921TIP3 OH2 2385 4.252 5.973 12.150 0.4019 0.1157 -0.1350 +15921TIP3 H1 2386 4.249 5.992 12.057 0.8423 -0.4546 -0.2714 +15921TIP3 H2 2387 4.207 6.046 12.191 0.5502 0.5653 -0.7666 +15922TIP3 OH2 2388 4.863 6.494 14.732 0.1173 0.1931 -0.6882 +15922TIP3 H1 2389 4.817 6.534 14.659 0.2644 -0.7836 -1.3411 +15922TIP3 H2 2390 4.888 6.567 14.788 -1.3527 0.8202 -0.8177 +15923TIP3 OH2 2391 10.684 8.042 11.601 -0.0821 -0.1351 0.0043 +15923TIP3 H1 2392 10.750 8.020 11.666 1.5717 0.4755 -1.3850 +15923TIP3 H2 2393 10.706 8.132 11.575 -1.2074 -0.0783 -0.8258 +15924TIP3 OH2 2394 2.635 1.403 8.767 0.1529 0.1531 0.1872 +15924TIP3 H1 2395 2.660 1.394 8.675 -0.3449 -0.7541 0.1347 +15924TIP3 H2 2396 2.667 1.490 8.791 -0.3770 0.7279 -1.0505 +15925TIP3 OH2 2397 11.120 0.815 14.101 0.1714 -0.1752 0.2460 +15925TIP3 H1 2398 11.141 0.844 14.013 -1.5029 1.1005 0.2098 +15925TIP3 H2 2399 11.123 0.719 14.097 -0.9443 -0.1712 -1.5031 +15926TIP3 OH2 2400 9.670 4.004 11.166 0.1150 0.0223 0.2076 +15926TIP3 H1 2401 9.593 4.015 11.110 -0.8000 -0.0379 1.4106 +15926TIP3 H2 2402 9.733 3.958 11.111 -1.3616 -1.5632 -0.2601 +15927TIP3 OH2 2403 8.012 8.735 9.854 -0.2437 -0.0572 0.0951 +15927TIP3 H1 2404 8.095 8.770 9.888 -0.0072 0.0411 -0.5699 +15927TIP3 H2 2405 8.038 8.663 9.796 -0.5831 0.3992 -0.6337 +15928TIP3 OH2 2406 10.938 5.494 11.009 0.2556 0.3062 -0.9001 +15928TIP3 H1 2407 10.856 5.445 11.002 -0.5156 1.2338 0.8813 +15928TIP3 H2 2408 10.922 5.574 10.960 -1.1888 1.9420 1.9451 +15929TIP3 OH2 2409 3.634 0.028 10.961 -0.4783 -0.4754 -0.1416 +15929TIP3 H1 2410 3.632 0.092 11.033 -0.0358 -0.1003 -0.4488 +15929TIP3 H2 2411 3.727 0.010 10.949 -0.6355 -1.6608 0.3507 +15930TIP3 OH2 2412 7.509 6.565 13.958 0.1452 -0.2916 0.2277 +15930TIP3 H1 2413 7.553 6.650 13.958 -1.1103 0.4392 2.1361 +15930TIP3 H2 2414 7.574 6.504 13.924 1.1299 1.3866 -1.0660 +15931TIP3 OH2 2415 6.660 1.784 12.920 -0.8278 -0.1323 -0.2316 +15931TIP3 H1 2416 6.710 1.814 12.844 -1.8943 -1.5581 -1.5654 +15931TIP3 H2 2417 6.572 1.818 12.905 -1.0087 -0.2885 0.4524 +15932TIP3 OH2 2418 9.999 7.121 8.978 -0.1121 -0.5104 0.2405 +15932TIP3 H1 2419 9.929 7.121 9.044 -1.2370 -1.1126 -0.9015 +15932TIP3 H2 2420 9.968 7.060 8.911 0.1131 1.4086 -1.7276 +15933TIP3 OH2 2421 7.860 1.859 10.313 0.0330 0.2271 -0.4847 +15933TIP3 H1 2422 7.924 1.929 10.298 -0.1497 0.2481 -1.2394 +15933TIP3 H2 2423 7.800 1.865 10.238 -0.5948 -0.0731 -0.0150 +15934TIP3 OH2 2424 5.201 8.365 12.937 0.2473 0.2344 0.1408 +15934TIP3 H1 2425 5.234 8.284 12.898 2.4183 0.6924 0.8946 +15934TIP3 H2 2426 5.257 8.434 12.901 -0.1401 1.1270 1.1807 +15935TIP3 OH2 2427 11.020 7.824 13.225 -0.3810 -0.3569 0.9242 +15935TIP3 H1 2428 10.932 7.794 13.246 -1.2729 1.8299 0.6067 +15935TIP3 H2 2429 11.078 7.761 13.267 -2.0904 -0.6994 2.9239 +15936TIP3 OH2 2430 8.290 3.717 10.997 -0.3720 -0.0754 0.8507 +15936TIP3 H1 2431 8.258 3.664 11.070 -0.8022 -0.0055 0.7116 +15936TIP3 H2 2432 8.368 3.761 11.032 0.1859 -1.0567 0.8638 +15937TIP3 OH2 2433 4.984 10.833 8.088 0.6733 0.1037 0.2995 +15937TIP3 H1 2434 4.912 10.786 8.046 -0.6852 -0.3907 2.9068 +15937TIP3 H2 2435 4.987 10.918 8.043 -0.9428 -0.2206 -0.4855 +15938TIP3 OH2 2436 6.633 7.315 8.005 -0.3077 0.2980 -0.3431 +15938TIP3 H1 2437 6.541 7.299 8.027 -0.3329 0.1539 -0.5403 +15938TIP3 H2 2438 6.638 7.299 7.910 0.2366 -1.2812 -0.0915 +15939TIP3 OH2 2439 6.061 6.493 9.237 0.5460 0.1249 0.3710 +15939TIP3 H1 2440 5.976 6.536 9.224 0.3447 -0.3752 0.0357 +15939TIP3 H2 2441 6.040 6.401 9.250 1.0691 -0.0706 -0.1152 +15940TIP3 OH2 2442 3.150 10.088 9.529 -0.7093 -0.2375 -0.1537 +15940TIP3 H1 2443 3.238 10.088 9.491 -0.2354 -1.2846 0.9171 +15940TIP3 H2 2444 3.093 10.062 9.456 -0.0562 -0.2825 -0.6628 +15941TIP3 OH2 2445 7.148 8.602 11.602 0.4793 -0.2181 -0.2969 +15941TIP3 H1 2446 7.155 8.587 11.508 2.6664 -0.4520 -0.1414 +15941TIP3 H2 2447 7.199 8.681 11.618 -1.1147 0.6975 0.5288 +15942TIP3 OH2 2448 9.964 8.847 9.152 -0.5657 -0.2166 -0.0694 +15942TIP3 H1 2449 10.015 8.788 9.207 -1.0238 -0.1903 0.3921 +15942TIP3 H2 2450 9.911 8.789 9.097 1.2731 -0.2928 -1.8694 +15943TIP3 OH2 2451 4.753 6.632 10.636 -0.0806 0.4234 -0.2897 +15943TIP3 H1 2452 4.769 6.688 10.712 0.6291 -0.4959 0.2636 +15943TIP3 H2 2453 4.711 6.554 10.672 1.4657 -0.6045 -0.6324 +15944TIP3 OH2 2454 3.734 8.409 9.960 0.0833 -0.0896 0.6545 +15944TIP3 H1 2455 3.673 8.449 9.898 -1.7059 -3.6384 -0.1528 +15944TIP3 H2 2456 3.805 8.375 9.906 0.6798 0.4267 1.0979 +15945TIP3 OH2 2457 6.763 3.983 13.617 0.5565 -0.0486 -0.2552 +15945TIP3 H1 2458 6.812 4.054 13.575 -0.6028 0.6088 -0.5189 +15945TIP3 H2 2459 6.720 3.938 13.544 -0.4400 0.3070 0.1083 +15946TIP3 OH2 2460 6.415 3.068 11.895 -0.7207 0.2525 0.3429 +15946TIP3 H1 2461 6.398 3.146 11.843 1.9664 -0.5817 -2.0960 +15946TIP3 H2 2462 6.509 3.072 11.914 -0.6534 -1.9708 0.8050 +15947TIP3 OH2 2463 9.608 1.244 14.060 0.2983 -0.1532 -0.2857 +15947TIP3 H1 2464 9.594 1.333 14.090 -2.1848 -0.9925 1.3306 +15947TIP3 H2 2465 9.661 1.203 14.129 0.3879 -0.2829 -0.4281 +15948TIP3 OH2 2466 8.574 0.691 8.606 0.2262 -0.3210 0.0602 +15948TIP3 H1 2467 8.511 0.694 8.678 -0.7691 -0.5430 -0.7781 +15948TIP3 H2 2468 8.622 0.774 8.612 -2.7401 1.7106 -1.5117 +15949TIP3 OH2 2469 8.936 3.584 13.484 -0.1575 0.3234 0.5035 +15949TIP3 H1 2470 8.912 3.510 13.428 -1.1382 0.4591 0.7248 +15949TIP3 H2 2471 8.856 3.605 13.531 0.3504 0.9630 1.0987 +15950TIP3 OH2 2472 1.763 9.794 9.559 -0.6270 0.2195 0.4275 +15950TIP3 H1 2473 1.714 9.729 9.509 -0.5665 0.5988 -0.1287 +15950TIP3 H2 2474 1.854 9.767 9.551 -0.5283 0.7459 -0.3824 +15951TIP3 OH2 2475 3.737 4.138 14.203 -0.1138 -0.1769 -0.7701 +15951TIP3 H1 2476 3.792 4.189 14.262 0.5791 -0.4471 -1.1738 +15951TIP3 H2 2477 3.734 4.051 14.243 -2.6575 0.5155 0.8284 +15952TIP3 OH2 2478 1.112 11.527 10.225 -0.3758 -1.0971 -0.1379 +15952TIP3 H1 2479 1.188 11.585 10.236 -1.2922 0.3340 -0.9367 +15952TIP3 H2 2480 1.145 11.439 10.241 1.4021 -0.4840 -0.2895 +15953TIP3 OH2 2481 5.555 1.244 9.952 -0.1900 -0.4715 -0.1786 +15953TIP3 H1 2482 5.608 1.171 9.985 0.6087 0.2695 0.2372 +15953TIP3 H2 2483 5.614 1.291 9.893 -0.6186 -0.0330 -0.2626 +15954TIP3 OH2 2484 11.375 1.468 8.310 0.1252 -0.1293 0.5936 +15954TIP3 H1 2485 11.406 1.510 8.230 0.2495 0.4217 0.9222 +15954TIP3 H2 2486 11.454 1.458 8.364 -0.3135 1.8563 1.7009 +15955TIP3 OH2 2487 4.943 9.393 14.009 0.3487 0.0557 -0.1750 +15955TIP3 H1 2488 5.015 9.455 13.996 0.3113 0.2440 0.4590 +15955TIP3 H2 2489 4.933 9.388 14.104 0.3222 -0.8983 -0.2232 +15956TIP3 OH2 2490 8.627 8.041 11.551 0.6562 0.1139 -0.0239 +15956TIP3 H1 2491 8.553 8.067 11.606 0.4604 0.2791 -0.3567 +15956TIP3 H2 2492 8.684 8.118 11.549 0.3890 0.3063 -0.4956 +15957TIP3 OH2 2493 4.964 3.915 15.178 -0.1838 0.7686 -0.2359 +15957TIP3 H1 2494 4.940 4.005 15.199 -1.1008 1.1016 -2.4607 +15957TIP3 H2 2495 4.925 3.899 15.092 3.0120 -0.5385 -1.6022 +15958TIP3 OH2 2496 5.952 4.270 12.350 0.1383 0.8071 0.0692 +15958TIP3 H1 2497 5.973 4.300 12.438 0.6145 -1.1287 0.6732 +15958TIP3 H2 2498 5.880 4.326 12.321 1.0854 2.5922 0.9891 +15959TIP3 OH2 2499 10.524 5.235 13.956 -0.1435 0.4406 0.3006 +15959TIP3 H1 2500 10.619 5.239 13.963 -0.0964 -0.3306 0.1538 +15959TIP3 H2 2501 10.503 5.142 13.961 -1.0136 0.6754 1.8388 +15960TIP3 OH2 2502 3.583 4.055 8.425 0.0595 0.3125 -0.6434 +15960TIP3 H1 2503 3.612 3.988 8.363 -1.3751 -0.5581 -0.4039 +15960TIP3 H2 2504 3.649 4.053 8.495 -0.7347 -1.9526 0.1255 +15961TIP3 OH2 2505 11.022 10.724 8.552 -0.4741 0.2594 -0.2560 +15961TIP3 H1 2506 11.098 10.724 8.494 -0.8958 -2.2009 -0.8852 +15961TIP3 H2 2507 11.039 10.655 8.616 -1.5021 0.7302 0.5781 +15962TIP3 OH2 2508 10.584 7.897 10.537 -0.0509 0.2036 -0.0536 +15962TIP3 H1 2509 10.679 7.902 10.551 0.2661 -1.4418 -1.2725 +15962TIP3 H2 2510 10.562 7.806 10.555 -1.5759 0.7327 0.9799 +15963TIP3 OH2 2511 4.937 11.548 8.970 0.1159 -0.3542 -0.0857 +15963TIP3 H1 2512 4.957 11.455 8.961 -0.6500 -0.5144 -0.1729 +15963TIP3 H2 2513 4.850 11.558 8.931 -0.5996 0.0633 1.5447 +15964TIP3 OH2 2514 4.197 0.740 9.853 0.1310 -0.0562 0.1437 +15964TIP3 H1 2515 4.188 0.686 9.932 0.8295 -0.2698 0.0881 +15964TIP3 H2 2516 4.155 0.690 9.784 -1.3670 0.5801 0.5634 +15965TIP3 OH2 2517 11.142 5.398 8.130 0.2611 0.0065 -0.1312 +15965TIP3 H1 2518 11.178 5.445 8.205 0.7764 1.0280 -0.9821 +15965TIP3 H2 2519 11.071 5.345 8.166 -1.1588 2.3325 0.7321 +15966TIP3 OH2 2520 1.993 1.071 13.058 0.3580 -0.0446 0.5399 +15966TIP3 H1 2521 1.928 1.001 13.070 1.3945 -0.9003 1.4127 +15966TIP3 H2 2522 2.071 1.025 13.027 0.5773 0.9592 -0.4361 +15967TIP3 OH2 2523 0.921 11.441 9.181 0.0703 -0.0387 0.3522 +15967TIP3 H1 2524 0.981 11.483 9.120 -0.6353 0.0546 -0.2860 +15967TIP3 H2 2525 0.922 11.349 9.156 0.2232 -0.1002 0.5802 +15968TIP3 OH2 2526 7.700 5.189 13.637 0.0541 0.6686 -0.5069 +15968TIP3 H1 2527 7.786 5.167 13.671 -0.1747 1.8055 0.9093 +15968TIP3 H2 2528 7.650 5.218 13.714 -0.5814 3.0710 -1.7171 +15969TIP3 OH2 2529 10.808 9.450 9.711 0.5841 -0.0581 0.0179 +15969TIP3 H1 2530 10.880 9.400 9.749 0.3181 -0.9312 -0.6225 +15969TIP3 H2 2531 10.749 9.467 9.785 0.1449 -1.6217 0.0630 +15970TIP3 OH2 2532 10.382 4.709 9.627 -0.6099 -0.2221 -0.1417 +15970TIP3 H1 2533 10.353 4.667 9.708 -1.8759 1.3328 0.2698 +15970TIP3 H2 2534 10.475 4.726 9.641 -1.4361 3.3737 2.7093 +15971TIP3 OH2 2535 3.434 5.764 13.429 -0.0426 0.4343 -0.8074 +15971TIP3 H1 2536 3.414 5.783 13.337 0.1676 1.7534 -0.5915 +15971TIP3 H2 2537 3.520 5.721 13.426 -0.4361 -0.3539 -1.2818 +15972TIP3 OH2 2538 8.161 8.055 9.572 0.9538 -0.1182 -0.0553 +15972TIP3 H1 2539 8.228 8.070 9.638 -1.8522 2.5548 2.5601 +15972TIP3 H2 2540 8.174 8.125 9.508 0.6733 0.4321 0.4780 +15973TIP3 OH2 2541 4.503 9.452 12.686 -0.5258 0.4134 -0.5069 +15973TIP3 H1 2542 4.559 9.405 12.747 0.6468 2.3194 -0.0213 +15973TIP3 H2 2543 4.532 9.423 12.599 0.5977 0.6594 -0.2355 +15974TIP3 OH2 2544 6.882 8.385 10.178 0.1539 0.0598 -0.0908 +15974TIP3 H1 2545 6.847 8.297 10.193 0.4273 -0.3365 -1.5722 +15974TIP3 H2 2546 6.907 8.417 10.265 -2.0283 -0.4184 0.7848 +15975TIP3 OH2 2547 5.788 4.666 7.932 0.6750 0.2110 -0.1797 +15975TIP3 H1 2548 5.730 4.726 7.886 0.0965 -0.0985 0.1288 +15975TIP3 H2 2549 5.729 4.598 7.967 1.0592 0.5561 1.1944 +15976TIP3 OH2 2550 5.205 9.398 10.036 -0.6920 -0.2452 0.3852 +15976TIP3 H1 2551 5.255 9.443 9.968 0.7478 -1.1873 0.7787 +15976TIP3 H2 2552 5.263 9.399 10.112 -1.3472 -1.2468 0.9139 +15977TIP3 OH2 2553 11.592 6.814 11.011 -0.3750 -0.0241 -1.0906 +15977TIP3 H1 2554 11.554 6.728 11.033 -1.4195 0.8967 0.9951 +15977TIP3 H2 2555 11.542 6.843 10.935 -0.2957 -1.0621 -1.5619 +15978TIP3 OH2 2556 5.473 9.697 11.775 0.3445 -0.2748 0.0212 +15978TIP3 H1 2557 5.503 9.756 11.844 -0.8453 0.1869 0.1651 +15978TIP3 H2 2558 5.428 9.626 11.822 -1.6894 0.7416 -0.2918 +15979TIP3 OH2 2559 1.380 3.509 7.805 -0.1779 -0.2438 0.1601 +15979TIP3 H1 2560 1.328 3.464 7.872 -0.4461 0.2886 0.3151 +15979TIP3 H2 2561 1.452 3.549 7.854 -0.7339 0.6950 0.2328 +15980TIP3 OH2 2562 10.550 11.104 9.196 -0.3431 -0.2716 0.1531 +15980TIP3 H1 2563 10.597 11.125 9.277 -0.1553 1.1938 -0.3120 +15980TIP3 H2 2564 10.458 11.123 9.216 -0.4463 -0.9460 0.3462 +15981TIP3 OH2 2565 9.563 1.864 10.467 -0.1793 0.3706 -0.1513 +15981TIP3 H1 2566 9.570 1.942 10.412 0.0984 0.7437 0.4147 +15981TIP3 H2 2567 9.626 1.877 10.537 -1.6662 0.6571 1.2027 +15982TIP3 OH2 2568 7.080 8.447 11.114 0.1434 -0.5287 -0.0314 +15982TIP3 H1 2569 7.070 8.524 11.058 0.2262 -0.7824 -0.4029 +15982TIP3 H2 2570 7.053 8.374 11.058 0.2588 -0.7900 0.2536 +15983TIP3 OH2 2571 1.253 6.030 12.412 -0.3167 -0.3284 -0.4737 +15983TIP3 H1 2572 1.251 6.007 12.504 1.4377 -2.8540 -0.9475 +15983TIP3 H2 2573 1.199 6.109 12.405 -0.3131 0.0715 2.6987 +15984TIP3 OH2 2574 4.049 4.566 8.637 0.0659 -0.1773 -0.5007 +15984TIP3 H1 2575 4.011 4.574 8.549 -1.1713 -0.4903 -0.0141 +15984TIP3 H2 2576 4.099 4.646 8.649 -1.1091 0.6412 -0.8672 +15985TIP3 OH2 2577 8.958 10.011 13.761 -0.1693 0.1806 0.1426 +15985TIP3 H1 2578 8.954 10.054 13.675 -0.3457 0.5380 0.3300 +15985TIP3 H2 2579 8.899 10.062 13.816 0.1763 0.1314 0.5597 +15986TIP3 OH2 2580 7.814 9.132 8.032 -0.0789 -0.1313 0.2750 +15986TIP3 H1 2581 7.808 9.111 7.938 -0.2027 0.9301 0.0385 +15986TIP3 H2 2582 7.813 9.046 8.075 3.9744 -0.9762 -0.8784 +15987TIP3 OH2 2583 3.465 5.414 14.350 -0.7129 -0.5268 -0.3645 +15987TIP3 H1 2584 3.517 5.386 14.275 -0.0998 -1.5251 0.4183 +15987TIP3 H2 2585 3.529 5.432 14.419 -1.3309 -0.6482 0.2577 +15988TIP3 OH2 2586 7.072 2.081 10.781 -0.1058 -0.5094 -0.0683 +15988TIP3 H1 2587 7.080 2.056 10.689 -0.2312 0.3965 -0.3345 +15988TIP3 H2 2588 6.991 2.040 10.810 -0.6508 0.1283 -0.6761 +15989TIP3 OH2 2589 0.301 8.996 12.462 -0.1458 -0.5710 -0.5098 +15989TIP3 H1 2590 0.339 8.910 12.482 -0.1858 -0.5527 -0.3538 +15989TIP3 H2 2591 0.223 8.975 12.410 0.8281 -0.5538 -2.0523 +15990TIP3 OH2 2592 6.768 10.090 9.144 0.2602 -0.1284 0.5337 +15990TIP3 H1 2593 6.701 10.138 9.094 0.4839 0.7034 1.0229 +15990TIP3 H2 2594 6.795 10.151 9.212 -0.0436 -1.2474 1.6912 +15991TIP3 OH2 2595 8.784 2.245 9.805 0.8004 0.1904 0.1507 +15991TIP3 H1 2596 8.757 2.335 9.787 -1.3182 -0.6476 -1.2056 +15991TIP3 H2 2597 8.702 2.198 9.820 1.7011 -1.9273 -1.2166 +15992TIP3 OH2 2598 5.399 9.449 13.823 0.2180 0.3492 -0.2507 +15992TIP3 H1 2599 5.386 9.486 13.910 1.5110 0.2342 0.0105 +15992TIP3 H2 2600 5.494 9.444 13.813 0.1102 0.9795 -1.9347 +15993TIP3 OH2 2601 0.732 0.878 8.452 -0.4468 -0.3598 1.1204 +15993TIP3 H1 2602 0.819 0.894 8.416 -1.7876 1.6913 -1.5475 +15993TIP3 H2 2603 0.709 0.961 8.495 -1.4375 -0.5106 0.9005 +15994TIP3 OH2 2604 9.453 6.320 9.403 0.1132 0.2810 0.4480 +15994TIP3 H1 2605 9.446 6.411 9.431 -0.1475 0.9672 -1.6393 +15994TIP3 H2 2606 9.363 6.293 9.385 0.1849 -0.4149 1.0517 +15995TIP3 OH2 2607 6.614 8.910 11.937 0.3105 -0.0387 0.1955 +15995TIP3 H1 2608 6.562 8.982 11.902 -0.6608 -0.8826 -0.1569 +15995TIP3 H2 2609 6.619 8.847 11.866 0.1509 -0.8302 0.8680 +15996TIP3 OH2 2610 1.265 8.946 8.266 -0.3994 -0.5233 0.3464 +15996TIP3 H1 2611 1.290 8.926 8.175 0.9853 -1.9087 0.9916 +15996TIP3 H2 2612 1.173 8.970 8.260 0.1250 1.2749 -1.6722 +15997TIP3 OH2 2613 8.030 9.296 11.061 0.4370 -0.0284 -0.0838 +15997TIP3 H1 2614 8.030 9.343 10.978 0.0225 0.5118 0.2105 +15997TIP3 H2 2615 8.104 9.236 11.055 -0.2570 -0.7864 -1.2794 +15998TIP3 OH2 2616 1.462 1.466 12.705 -0.6292 -0.0827 0.0895 +15998TIP3 H1 2617 1.444 1.485 12.613 -1.5249 -0.8743 0.0852 +15998TIP3 H2 2618 1.382 1.424 12.737 -0.1088 -0.3612 1.0709 +15999TIP3 OH2 2619 0.056 2.431 14.739 -0.2839 -0.1277 -0.0184 +15999TIP3 H1 2620 0.057 2.526 14.737 -0.1444 -0.1358 -0.4349 +15999TIP3 H2 2621 0.013 2.409 14.822 0.3704 0.2937 0.4454 +16000TIP3 OH2 2622 2.277 5.388 7.837 -0.1144 -0.0946 0.3677 +16000TIP3 H1 2623 2.263 5.472 7.795 -0.1610 0.3649 1.2758 +16000TIP3 H2 2624 2.344 5.345 7.785 -2.7537 -1.1680 -2.4763 +16001TIP3 OH2 2625 4.845 5.103 8.520 -0.3572 0.4862 0.5495 +16001TIP3 H1 2626 4.796 5.021 8.524 -0.1705 0.2607 -1.1189 +16001TIP3 H2 2627 4.918 5.084 8.461 -1.3437 2.3614 -1.3954 +16002TIP3 OH2 2628 8.529 3.216 11.525 0.4998 -0.2551 -0.3509 +16002TIP3 H1 2629 8.436 3.196 11.518 0.7690 -1.5165 -0.5478 +16002TIP3 H2 2630 8.566 3.187 11.442 1.3857 -1.7318 0.5061 +16003TIP3 OH2 2631 5.836 2.654 12.714 0.4340 0.0248 0.2976 +16003TIP3 H1 2632 5.840 2.652 12.619 2.4300 0.4560 0.3132 +16003TIP3 H2 2633 5.896 2.725 12.739 1.2026 -1.1015 1.8884 +16004TIP3 OH2 2634 9.068 0.882 12.183 0.2031 0.0384 0.3546 +16004TIP3 H1 2635 9.085 0.916 12.271 0.9034 1.3853 -0.2598 +16004TIP3 H2 2636 8.996 0.821 12.194 0.9490 -0.6039 2.0218 +16005TIP3 OH2 2637 5.288 4.052 11.086 0.4038 -0.3975 -0.2650 +16005TIP3 H1 2638 5.238 4.049 11.005 -0.8128 1.6907 0.3222 +16005TIP3 H2 2639 5.224 4.078 11.153 2.1871 2.5507 0.4993 +16006TIP3 OH2 2640 11.228 0.753 9.649 -0.3898 -0.3376 0.3364 +16006TIP3 H1 2641 11.147 0.719 9.611 0.2434 -0.9116 -0.5344 +16006TIP3 H2 2642 11.253 0.689 9.716 -0.1795 -0.6418 -0.0276 +16007TIP3 OH2 2643 11.501 3.940 11.022 0.5582 -0.0271 -0.2071 +16007TIP3 H1 2644 11.524 4.010 11.083 0.6379 0.9805 -1.3556 +16007TIP3 H2 2645 11.476 3.866 11.078 1.1301 0.6947 1.0301 +16008TIP3 OH2 2646 3.941 6.995 9.782 0.4452 0.7603 0.2798 +16008TIP3 H1 2647 3.970 7.019 9.870 0.5498 -0.5808 0.6311 +16008TIP3 H2 2648 3.846 7.001 9.785 0.2337 -1.7871 1.3178 +16009TIP3 OH2 2649 2.172 3.810 12.637 -0.1368 0.4677 0.2029 +16009TIP3 H1 2650 2.105 3.859 12.684 -0.1827 0.7300 -0.1398 +16009TIP3 H2 2651 2.168 3.722 12.675 -0.1765 0.6742 0.6918 +16010TIP3 OH2 2652 2.692 9.955 14.215 -0.4097 -0.0613 0.4684 +16010TIP3 H1 2653 2.762 10.002 14.260 -0.7570 0.4306 0.5010 +16010TIP3 H2 2654 2.651 10.020 14.159 -0.2050 -0.5868 -0.3122 +16011TIP3 OH2 2655 6.349 6.526 8.791 -0.4722 0.2477 0.1922 +16011TIP3 H1 2656 6.414 6.506 8.723 -0.5667 0.4128 0.0530 +16011TIP3 H2 2657 6.309 6.442 8.812 -0.9454 0.2993 -0.4686 +16012TIP3 OH2 2658 1.830 0.445 12.722 0.3346 -0.0253 0.6248 +16012TIP3 H1 2659 1.836 0.523 12.777 -0.4598 2.1290 -2.0975 +16012TIP3 H2 2660 1.746 0.405 12.746 -2.0092 3.1268 -1.5197 +16013TIP3 OH2 2661 6.896 7.533 10.303 0.0430 0.1893 0.2083 +16013TIP3 H1 2662 6.888 7.627 10.320 1.0101 0.1607 0.8869 +16013TIP3 H2 2663 6.927 7.496 10.385 -2.2707 -1.0441 0.6283 +16014TIP3 OH2 2664 3.936 10.065 7.885 -0.2209 -0.3445 -0.4639 +16014TIP3 H1 2665 3.934 9.970 7.874 -1.2087 -0.3219 -0.5251 +16014TIP3 H2 2666 3.845 10.093 7.875 -0.3998 0.2891 2.2341 +16015TIP3 OH2 2667 0.627 3.884 2.537 0.0069 -0.0118 -0.6548 +16015TIP3 H1 2668 0.672 3.857 2.456 -0.7314 1.0006 -1.4353 +16015TIP3 H2 2669 0.682 3.955 2.571 0.2696 -0.3780 -0.3169 +16016TIP3 OH2 2670 7.734 10.653 11.399 -0.3952 0.3014 0.1359 +16016TIP3 H1 2671 7.657 10.642 11.454 -0.7866 2.2721 0.0414 +16016TIP3 H2 2672 7.708 10.619 11.313 -0.4001 -1.0449 0.6447 +16017TIP3 OH2 2673 1.315 8.937 14.316 -0.0140 -0.1440 0.0233 +16017TIP3 H1 2674 1.325 8.860 14.260 1.1490 0.1304 -0.1775 +16017TIP3 H2 2675 1.399 8.943 14.363 0.0822 1.2536 -0.2972 +16018TIP3 OH2 2676 1.338 3.259 8.290 0.1921 -0.0589 -0.5775 +16018TIP3 H1 2677 1.379 3.177 8.317 0.0746 -0.0217 -0.2764 +16018TIP3 H2 2678 1.248 3.253 8.323 0.2422 0.2763 -0.3709 +16019TIP3 OH2 2679 2.723 0.751 8.543 0.2512 0.1572 0.1327 +16019TIP3 H1 2680 2.654 0.686 8.554 0.4769 0.1279 1.4774 +16019TIP3 H2 2681 2.791 0.706 8.493 0.4453 -0.6791 1.1261 +16020TIP3 OH2 2682 3.147 4.645 12.572 -0.4282 -0.2135 -0.1910 +16020TIP3 H1 2683 3.220 4.684 12.524 0.3182 -0.9766 0.2930 +16020TIP3 H2 2684 3.100 4.594 12.507 -2.1138 2.3075 -1.1205 +16021TIP3 OH2 2685 9.246 7.376 3.549 -0.3551 -0.0576 -0.0357 +16021TIP3 H1 2686 9.332 7.344 3.574 0.6749 2.0557 -0.6204 +16021TIP3 H2 2687 9.259 7.470 3.531 -2.7393 0.3036 -0.2801 +16022TIP3 OH2 2688 6.462 2.801 8.488 0.0494 -0.0924 0.0194 +16022TIP3 H1 2689 6.466 2.879 8.543 -1.2562 1.1967 -1.5638 +16022TIP3 H2 2690 6.542 2.804 8.436 -0.4587 0.8137 -0.7495 +16023TIP3 OH2 2691 11.534 4.118 12.661 0.0832 -0.4051 -0.6782 +16023TIP3 H1 2692 11.592 4.043 12.649 1.6493 0.5151 0.7236 +16023TIP3 H2 2693 11.591 4.188 12.692 -1.5271 1.0513 -0.8219 +16024TIP3 OH2 2694 7.004 11.003 13.803 -0.0915 -0.4325 -0.6014 +16024TIP3 H1 2695 6.994 11.090 13.842 -4.0558 -1.1542 0.4940 +16024TIP3 H2 2696 7.082 10.967 13.844 0.1064 1.6062 0.9854 +16025TIP3 OH2 2697 4.926 8.637 9.581 -0.0784 -0.1269 -0.0785 +16025TIP3 H1 2698 4.913 8.573 9.651 -0.4436 1.3096 1.2353 +16025TIP3 H2 2699 5.006 8.684 9.606 -1.4182 1.9070 0.6637 +16026TIP3 OH2 2700 1.772 10.211 10.959 0.5457 0.7710 0.1658 +16026TIP3 H1 2701 1.762 10.148 11.031 -1.1776 2.3262 1.3759 +16026TIP3 H2 2702 1.852 10.183 10.914 1.3249 -0.6583 2.2740 +16027TIP3 OH2 2703 6.786 9.553 7.697 -0.0993 0.8448 -0.2031 +16027TIP3 H1 2704 6.725 9.491 7.657 1.4660 -0.1149 -1.1769 +16027TIP3 H2 2705 6.775 9.633 7.646 -0.1298 0.4979 -0.7524 +16028TIP3 OH2 2706 3.661 5.112 13.428 0.2490 -0.2513 0.2394 +16028TIP3 H1 2707 3.694 5.022 13.427 -1.3849 -0.8795 -0.8114 +16028TIP3 H2 2708 3.622 5.124 13.342 -1.2503 0.7998 1.0171 +16029TIP3 OH2 2709 2.913 2.291 14.704 -0.1519 -0.0790 -0.1612 +16029TIP3 H1 2710 2.904 2.303 14.798 -0.8183 -1.6189 0.0058 +16029TIP3 H2 2711 3.005 2.269 14.691 -0.0558 0.1604 0.1234 +16030TIP3 OH2 2712 6.069 5.981 14.244 0.0434 -0.1868 -0.2584 +16030TIP3 H1 2713 6.134 5.968 14.176 -0.5675 -1.6474 -0.6020 +16030TIP3 H2 2714 6.043 6.073 14.236 0.7269 -0.0784 -1.3144 +16031TIP3 OH2 2715 10.384 7.789 19.494 0.3593 -0.6385 0.0000 +16031TIP3 H1 2716 10.401 7.748 19.409 0.0046 -1.9103 0.5057 +16031TIP3 H2 2717 10.299 7.831 19.485 0.1202 -1.1431 -0.1677 +16032TIP3 OH2 2718 2.000 6.940 14.073 0.1679 -0.0591 0.2558 +16032TIP3 H1 2719 2.030 6.929 13.983 -1.1052 1.5682 -0.4269 +16032TIP3 H2 2720 1.942 6.865 14.088 0.7587 -0.5951 -0.1061 +16033TIP3 OH2 2721 1.052 7.850 10.772 0.1765 -0.6276 -0.1916 +16033TIP3 H1 2722 1.023 7.940 10.760 0.8822 -0.4578 -0.6575 +16033TIP3 H2 2723 1.087 7.848 10.861 -1.0825 -0.7989 0.3270 +16034TIP3 OH2 2724 5.763 6.057 15.947 -0.5460 -0.0264 -0.1747 +16034TIP3 H1 2725 5.829 6.009 15.998 -1.4698 1.4954 2.7059 +16034TIP3 H2 2726 5.811 6.126 15.903 0.0361 -0.0954 0.3461 +16035TIP3 OH2 2727 4.610 0.316 11.210 0.2717 0.0408 -0.0565 +16035TIP3 H1 2728 4.619 0.393 11.153 -0.2667 -0.5133 -0.9153 +16035TIP3 H2 2729 4.671 0.252 11.173 0.7346 0.0513 0.6701 +16036TIP3 OH2 2730 11.197 0.274 13.753 0.5283 0.0292 0.3175 +16036TIP3 H1 2731 11.180 0.187 13.716 -1.2519 0.5283 -0.1448 +16036TIP3 H2 2732 11.110 0.310 13.771 1.2218 1.6955 0.5478 +16037TIP3 OH2 2733 3.357 10.216 13.270 -0.1610 -0.2630 0.3765 +16037TIP3 H1 2734 3.370 10.186 13.180 0.2453 0.6218 0.1353 +16037TIP3 H2 2735 3.430 10.178 13.318 -1.3620 -2.2994 0.7572 +16038TIP3 OH2 2736 0.816 0.800 14.285 0.6052 -0.3273 -0.0926 +16038TIP3 H1 2737 0.911 0.808 14.288 0.6473 -0.9656 0.8431 +16038TIP3 H2 2738 0.785 0.889 14.267 1.4370 -0.5462 -3.1099 +16039TIP3 OH2 2739 6.849 5.072 10.570 0.6140 0.4427 -0.1345 +16039TIP3 H1 2740 6.783 5.129 10.532 1.1322 -0.5282 -2.7213 +16039TIP3 H2 2741 6.924 5.129 10.586 0.8104 0.7252 -1.8370 +16040TIP3 OH2 2742 0.991 0.446 10.088 -0.4889 0.4275 0.2542 +16040TIP3 H1 2743 0.967 0.489 10.006 0.2300 0.6905 0.1681 +16040TIP3 H2 2744 0.965 0.508 10.157 -1.1324 0.1874 0.2333 +16041TIP3 OH2 2745 0.619 5.318 12.572 0.8169 0.5099 -0.2076 +16041TIP3 H1 2746 0.693 5.275 12.528 1.0436 0.4073 0.2697 +16041TIP3 H2 2747 0.612 5.273 12.656 0.9391 1.2837 0.2250 +16042TIP3 OH2 2748 8.705 8.052 9.770 -0.2137 -0.1905 0.0595 +16042TIP3 H1 2749 8.693 8.147 9.775 1.4406 -0.0129 2.1783 +16042TIP3 H2 2750 8.800 8.039 9.767 -0.4193 -1.7811 -1.7044 +16043TIP3 OH2 2751 5.725 10.888 8.796 0.2253 -0.1746 0.2635 +16043TIP3 H1 2752 5.727 10.927 8.709 1.0326 -1.3766 -0.2953 +16043TIP3 H2 2753 5.798 10.929 8.842 1.1843 -1.0775 -0.3782 +16044TIP3 OH2 2754 3.419 1.102 11.362 0.2555 -0.0818 0.1428 +16044TIP3 H1 2755 3.400 1.061 11.447 1.3885 1.0772 0.9911 +16044TIP3 H2 2756 3.368 1.051 11.299 -1.3617 -0.4054 1.6282 +16045TIP3 OH2 2757 4.211 3.289 12.429 0.5540 -0.1245 0.3814 +16045TIP3 H1 2758 4.228 3.246 12.513 0.4265 -1.2518 -0.1555 +16045TIP3 H2 2759 4.283 3.261 12.373 -0.1194 -0.5193 -0.2989 +16046TIP3 OH2 2760 4.907 4.432 13.335 0.8821 -0.2138 0.2850 +16046TIP3 H1 2761 4.924 4.520 13.300 0.8153 -0.1638 0.3790 +16046TIP3 H2 2762 4.955 4.429 13.417 0.1963 0.0401 0.7085 +16047TIP3 OH2 2763 11.352 2.361 8.053 0.0981 0.0815 0.2104 +16047TIP3 H1 2764 11.414 2.304 8.006 1.5035 2.3977 -0.9237 +16047TIP3 H2 2765 11.274 2.307 8.064 0.8030 -1.5914 -2.1275 +16048TIP3 OH2 2766 3.978 0.463 14.380 0.3185 0.2854 0.4873 +16048TIP3 H1 2767 4.050 0.513 14.419 -0.3572 1.4603 0.2709 +16048TIP3 H2 2768 3.927 0.528 14.331 0.2297 -0.8592 -1.0284 +16049TIP3 OH2 2769 6.173 10.400 9.599 -0.3176 0.2172 0.4574 +16049TIP3 H1 2770 6.193 10.329 9.660 -0.0671 2.3237 3.0209 +16049TIP3 H2 2771 6.246 10.460 9.608 -0.7014 1.0187 -1.3621 +16050TIP3 OH2 2772 10.874 5.228 8.927 -0.0639 -0.0408 0.1476 +16050TIP3 H1 2773 10.886 5.150 8.872 -2.7936 1.5665 -3.1508 +16050TIP3 H2 2774 10.792 5.211 8.974 -1.1395 1.0599 -1.2465 +16051TIP3 OH2 2775 1.424 0.931 13.299 0.1759 -0.0868 0.1052 +16051TIP3 H1 2776 1.498 0.969 13.346 0.3698 -1.2085 0.7345 +16051TIP3 H2 2777 1.448 0.840 13.285 0.2424 0.2571 -2.4431 +16052TIP3 OH2 2778 7.597 10.909 10.057 0.5670 0.3051 0.7648 +16052TIP3 H1 2779 7.557 10.822 10.069 1.3853 -0.3243 -0.7652 +16052TIP3 H2 2780 7.551 10.965 10.120 -0.0971 -1.1934 1.6874 +16053TIP3 OH2 2781 9.378 5.799 12.554 -0.0530 -0.1712 -0.1206 +16053TIP3 H1 2782 9.439 5.801 12.627 0.8059 -1.3189 -0.7829 +16053TIP3 H2 2783 9.300 5.845 12.587 0.3909 -0.4747 1.4328 +16054TIP3 OH2 2784 5.284 1.261 9.970 0.1737 0.2416 0.2108 +16054TIP3 H1 2785 5.260 1.265 10.063 -0.0839 1.5057 0.1039 +16054TIP3 H2 2786 5.378 1.280 9.969 0.0309 0.9521 0.1548 +16055TIP3 OH2 2787 3.162 1.759 11.576 -0.0256 -0.5041 -0.0843 +16055TIP3 H1 2788 3.220 1.691 11.611 1.3503 -0.5040 -2.1822 +16055TIP3 H2 2789 3.174 1.755 11.481 -1.4935 1.2937 -0.4162 +16056TIP3 OH2 2790 11.423 7.645 11.002 -0.4239 -0.2889 0.1372 +16056TIP3 H1 2791 11.369 7.570 11.026 -0.6969 0.1550 0.9766 +16056TIP3 H2 2792 11.418 7.703 11.078 0.8016 0.0101 0.0232 +16057TIP3 OH2 2793 4.106 10.084 11.517 0.1207 0.0514 0.2253 +16057TIP3 H1 2794 4.134 10.044 11.600 0.1818 0.8176 0.5801 +16057TIP3 H2 2795 4.122 10.177 11.529 -2.0536 0.4718 0.2535 +16058TIP3 OH2 2796 7.388 2.418 7.868 0.2677 -0.8449 0.0107 +16058TIP3 H1 2797 7.373 2.379 7.782 0.5047 -1.1143 0.0879 +16058TIP3 H2 2798 7.364 2.349 7.930 0.1011 -0.6532 0.1604 +16059TIP3 OH2 2799 5.604 0.942 12.589 -0.3393 0.1661 0.0220 +16059TIP3 H1 2800 5.664 0.906 12.653 -0.0804 1.2725 0.4177 +16059TIP3 H2 2801 5.640 1.028 12.568 -1.4878 0.6217 -0.1358 +16060TIP3 OH2 2802 6.522 6.266 9.232 0.3047 -0.3421 0.3458 +16060TIP3 H1 2803 6.437 6.255 9.275 -0.2306 0.7095 -0.3883 +16060TIP3 H2 2804 6.545 6.179 9.201 -0.2645 -0.7302 1.0027 +16061TIP3 OH2 2805 8.939 2.689 10.702 0.7152 0.2950 -0.1945 +16061TIP3 H1 2806 8.883 2.620 10.739 -0.1208 0.6383 -0.7811 +16061TIP3 H2 2807 8.881 2.765 10.695 1.0997 0.5024 -1.3544 +16062TIP3 OH2 2808 10.603 8.930 9.948 0.3716 0.0596 -0.6737 +16062TIP3 H1 2809 10.546 8.916 10.024 1.5063 2.8202 0.8657 +16062TIP3 H2 2810 10.546 8.966 9.881 -0.2869 -0.3972 -0.3660 +16063TIP3 OH2 2811 6.121 3.381 12.948 -0.4774 -0.1928 0.2402 +16063TIP3 H1 2812 6.036 3.394 12.990 0.1734 0.8389 1.3241 +16063TIP3 H2 2813 6.176 3.343 13.017 0.3317 0.5555 0.0311 +16064TIP3 OH2 2814 5.743 0.349 7.394 -0.4112 0.1127 -0.3792 +16064TIP3 H1 2815 5.764 0.256 7.395 -0.3633 0.1252 0.0894 +16064TIP3 H2 2816 5.648 0.352 7.390 -0.4484 0.0347 0.3202 +16065TIP3 OH2 2817 8.544 7.328 8.909 -0.4632 -0.0724 -0.3540 +16065TIP3 H1 2818 8.553 7.377 8.991 -0.1737 -0.8395 0.0829 +16065TIP3 H2 2819 8.567 7.391 8.841 -1.6519 0.8536 0.0736 +16066TIP3 OH2 2820 3.443 11.484 8.887 -0.5630 0.3027 0.3995 +16066TIP3 H1 2821 3.411 11.571 8.861 0.2033 0.2899 -0.6387 +16066TIP3 H2 2822 3.431 11.482 8.982 -0.7597 1.4738 0.4186 +16067TIP3 OH2 2823 6.695 9.610 9.074 -0.3062 -1.2798 0.1402 +16067TIP3 H1 2824 6.708 9.697 9.035 -0.8871 -1.0046 0.5334 +16067TIP3 H2 2825 6.762 9.605 9.143 1.7551 -2.3818 -1.7929 +16068TIP3 OH2 2826 3.161 8.040 11.248 -0.5145 -0.1684 -0.1349 +16068TIP3 H1 2827 3.201 7.992 11.321 -2.3854 1.9102 2.4641 +16068TIP3 H2 2828 3.069 8.049 11.273 -1.1048 1.1813 -2.4791 +16069TIP3 OH2 2829 2.471 1.551 10.673 0.2165 0.7069 -0.4777 +16069TIP3 H1 2830 2.555 1.506 10.678 -0.4373 -0.4398 1.6655 +16069TIP3 H2 2831 2.482 1.630 10.726 -0.4736 -0.3422 1.3571 +16070TIP3 OH2 2832 10.803 0.883 7.447 -0.0181 -0.2308 -0.4674 +16070TIP3 H1 2833 10.799 0.791 7.419 -0.2633 -0.4676 0.3103 +16070TIP3 H2 2834 10.796 0.933 7.365 -0.3086 -0.8993 -0.8678 +16071TIP3 OH2 2835 8.965 8.000 8.366 0.6490 0.3340 -0.3072 +16071TIP3 H1 2836 8.885 8.033 8.408 0.0431 -1.4422 -0.0103 +16071TIP3 H2 2837 9.018 7.967 8.439 -0.5205 -3.0130 -0.8184 +16072TIP3 OH2 2838 6.377 9.549 13.990 -0.2432 0.3584 0.0676 +16072TIP3 H1 2839 6.390 9.499 13.909 -1.9029 0.5117 -0.3239 +16072TIP3 H2 2840 6.446 9.616 13.987 1.2227 -1.1023 -0.0007 +16073TIP3 OH2 2841 7.582 7.522 10.391 -0.3574 -0.3399 0.3496 +16073TIP3 H1 2842 7.531 7.537 10.311 2.2792 0.1041 -1.3806 +16073TIP3 H2 2843 7.566 7.430 10.413 -0.3396 -0.7732 -1.3246 +16074TIP3 OH2 2844 8.189 5.665 13.864 -0.2217 0.1089 0.2850 +16074TIP3 H1 2845 8.213 5.573 13.866 0.3856 0.2568 0.0156 +16074TIP3 H2 2846 8.114 5.669 13.805 0.0972 -0.1412 -0.1465 +16075TIP3 OH2 2847 8.725 0.786 7.530 0.2398 -0.0297 -0.8011 +16075TIP3 H1 2848 8.774 0.861 7.563 0.5437 -0.8971 0.8473 +16075TIP3 H2 2849 8.636 0.819 7.516 -0.2566 0.1828 2.1659 +16076TIP3 OH2 2850 3.805 6.711 10.773 0.2728 0.0981 0.2648 +16076TIP3 H1 2851 3.893 6.674 10.763 -0.1313 -0.6639 -0.6052 +16076TIP3 H2 2852 3.751 6.663 10.711 -0.9299 0.0436 1.3004 +16077TIP3 OH2 2853 10.508 2.083 14.023 -0.2570 0.3186 -0.4336 +16077TIP3 H1 2854 10.519 2.088 13.928 0.5769 -1.4944 -0.4747 +16077TIP3 H2 2855 10.493 1.990 14.041 2.8516 0.0271 1.4521 +16078TIP3 OH2 2856 5.656 8.124 13.319 0.3078 0.2069 0.0795 +16078TIP3 H1 2857 5.670 8.045 13.371 0.2684 0.3215 0.2672 +16078TIP3 H2 2858 5.592 8.098 13.252 0.1258 0.1377 0.2771 +16079TIP3 OH2 2859 10.219 9.846 9.965 -0.3156 -0.1672 0.5356 +16079TIP3 H1 2860 10.232 9.929 9.919 3.1936 -0.7892 0.1181 +16079TIP3 H2 2861 10.204 9.871 10.056 0.1991 0.9629 0.3308 +16080TIP3 OH2 2862 4.862 7.537 9.113 -0.1713 -0.6076 0.2551 +16080TIP3 H1 2863 4.840 7.448 9.085 -0.5247 -1.2080 2.2592 +16080TIP3 H2 2864 4.946 7.527 9.159 0.7002 0.4302 -1.0404 +16081TIP3 OH2 2865 5.366 6.120 15.865 0.0971 -0.0792 0.0266 +16081TIP3 H1 2866 5.358 6.112 15.770 0.9384 -0.4240 -0.0232 +16081TIP3 H2 2867 5.383 6.030 15.895 0.4784 0.1274 0.4336 +16082TIP3 OH2 2868 2.868 6.388 7.813 -0.8708 0.1820 -0.4132 +16082TIP3 H1 2869 2.809 6.459 7.839 1.2021 1.5999 0.7444 +16082TIP3 H2 2870 2.905 6.417 7.730 1.0330 1.2590 0.7262 +16083TIP3 OH2 2871 3.374 10.970 13.065 0.0722 -0.2483 0.1543 +16083TIP3 H1 2872 3.361 10.888 13.111 -1.3453 -1.2742 -1.8884 +16083TIP3 H2 2873 3.285 10.997 13.040 0.6013 1.3961 -0.0693 +16084TIP3 OH2 2874 3.807 9.573 15.055 -0.0496 -0.0456 0.6007 +16084TIP3 H1 2875 3.788 9.624 14.976 1.2704 -0.2502 0.1301 +16084TIP3 H2 2876 3.813 9.639 15.124 0.2132 0.2839 0.2652 +16085TIP3 OH2 2877 8.831 5.112 14.807 -0.0358 -0.0923 0.1845 +16085TIP3 H1 2878 8.782 5.189 14.776 2.3975 1.4512 -0.1032 +16085TIP3 H2 2879 8.801 5.040 14.752 -1.0477 1.0582 -0.8192 +16086TIP3 OH2 2880 2.182 10.447 13.679 -0.4515 0.9682 0.0275 +16086TIP3 H1 2881 2.173 10.377 13.614 -0.2543 0.3193 0.6868 +16086TIP3 H2 2882 2.276 10.463 13.685 -0.5161 1.4927 -0.3293 +16087TIP3 OH2 2883 2.123 1.510 8.283 -0.0175 -0.2237 -0.1577 +16087TIP3 H1 2884 2.093 1.523 8.194 0.2138 -0.2500 -0.2408 +16087TIP3 H2 2885 2.148 1.418 8.286 1.6158 0.1741 -0.5703 +16088TIP3 OH2 2886 6.196 4.638 12.094 0.7451 0.2430 0.6547 +16088TIP3 H1 2887 6.104 4.621 12.075 0.8378 1.4551 -1.1325 +16088TIP3 H2 2888 6.195 4.710 12.157 0.4240 1.7678 -1.0079 +16089TIP3 OH2 2889 9.013 7.415 11.427 0.1811 0.2241 -0.2769 +16089TIP3 H1 2890 8.971 7.469 11.360 0.5792 -0.1098 -0.8099 +16089TIP3 H2 2891 9.102 7.401 11.394 0.3577 -0.0033 0.2880 +16090TIP3 OH2 2892 5.121 5.751 11.207 -0.1539 0.0844 0.3876 +16090TIP3 H1 2893 5.199 5.799 11.178 -0.0485 -0.7344 -0.7591 +16090TIP3 H2 2894 5.152 5.661 11.220 -1.0503 -0.4482 -0.9039 +16091TIP3 OH2 2895 11.428 3.334 14.150 -0.3411 -0.3646 -0.0271 +16091TIP3 H1 2896 11.434 3.242 14.176 1.1890 -0.5160 -0.7838 +16091TIP3 H2 2897 11.439 3.334 14.055 0.0932 0.6225 0.0013 +16092TIP3 OH2 2898 9.738 4.911 14.175 0.2262 -0.1127 -0.7234 +16092TIP3 H1 2899 9.711 4.821 14.159 -1.2599 0.5440 -2.1731 +16092TIP3 H2 2900 9.833 4.906 14.185 0.4454 -1.6175 -2.8496 +16093TIP3 OH2 2901 1.618 1.539 9.077 0.4377 -0.7503 -0.5524 +16093TIP3 H1 2902 1.545 1.526 9.137 0.3649 3.0037 0.3821 +16093TIP3 H2 2903 1.578 1.531 8.990 -1.3463 1.6208 -0.0762 +16094TIP3 OH2 2904 7.922 5.939 12.004 0.4866 -0.2892 -0.1565 +16094TIP3 H1 2905 7.893 5.850 11.987 1.0165 -0.5976 0.5122 +16094TIP3 H2 2906 7.985 5.931 12.076 1.2056 0.5178 -0.6739 +16095TIP3 OH2 2907 6.053 0.525 14.830 0.4441 -0.1116 0.7397 +16095TIP3 H1 2908 6.087 0.597 14.778 0.0607 0.6632 1.5335 +16095TIP3 H2 2909 5.991 0.481 14.772 2.8578 -1.7177 -0.8373 +16096TIP3 OH2 2910 11.508 2.161 11.362 -0.2355 0.4792 0.4187 +16096TIP3 H1 2911 11.520 2.254 11.377 -0.8653 0.8528 -1.1318 +16096TIP3 H2 2912 11.434 2.137 11.417 -0.2928 0.9791 0.5632 +16097TIP3 OH2 2913 0.101 2.606 13.747 -0.2794 -0.1388 0.1554 +16097TIP3 H1 2914 0.091 2.522 13.703 -1.0925 -0.7387 1.4207 +16097TIP3 H2 2915 0.037 2.603 13.818 0.9483 0.7945 1.3559 +16098TIP3 OH2 2916 2.583 6.004 12.379 0.5428 -0.0705 -0.3078 +16098TIP3 H1 2917 2.552 6.048 12.458 0.0041 -0.8735 -0.0547 +16098TIP3 H2 2918 2.582 5.911 12.402 1.5250 -0.2293 -0.8727 +16099TIP3 OH2 2919 10.370 11.555 12.762 0.1799 -0.1502 -0.0647 +16099TIP3 H1 2920 10.381 11.461 12.750 0.9217 0.0220 -0.8106 +16099TIP3 H2 2921 10.435 11.579 12.828 0.5531 -0.0289 -0.4751 +16100TIP3 OH2 2922 3.642 9.568 9.955 0.5607 -0.1557 0.2317 +16100TIP3 H1 2923 3.688 9.534 10.032 0.0675 -0.0816 0.5662 +16100TIP3 H2 2924 3.584 9.635 9.990 -1.2790 -1.6050 0.1452 +16101TIP3 OH2 2925 9.143 6.062 13.163 0.3340 -0.4773 0.7264 +16101TIP3 H1 2926 9.151 6.038 13.071 2.1590 0.9630 0.4466 +16101TIP3 H2 2927 9.073 6.128 13.164 1.2390 0.5376 0.0975 +16102TIP3 OH2 2928 9.252 2.837 8.292 -0.3375 0.4024 0.5161 +16102TIP3 H1 2929 9.286 2.797 8.372 0.5904 -0.5150 -0.3070 +16102TIP3 H2 2930 9.319 2.820 8.226 -0.9268 1.4416 -0.3895 +16103TIP3 OH2 2931 8.265 6.599 14.301 0.0593 -0.1951 0.0164 +16103TIP3 H1 2932 8.350 6.634 14.276 0.2310 0.7874 1.8366 +16103TIP3 H2 2933 8.279 6.560 14.387 -1.6109 1.2163 0.9776 +16104TIP3 OH2 2934 10.271 8.515 10.729 0.0658 0.2687 -0.0770 +16104TIP3 H1 2935 10.311 8.596 10.761 0.3654 -0.5891 1.8497 +16104TIP3 H2 2936 10.248 8.467 10.808 2.2778 -2.7111 -1.0801 +16105TIP3 OH2 2937 0.412 0.968 8.069 -0.1583 0.0146 -0.1307 +16105TIP3 H1 2938 0.435 1.014 8.150 1.2265 0.9500 -1.0217 +16105TIP3 H2 2939 0.478 0.996 8.005 -1.2593 -0.6390 -1.6184 +16106TIP3 OH2 2940 4.978 4.440 9.987 -0.0801 -0.2230 -0.3552 +16106TIP3 H1 2941 5.041 4.507 9.961 0.4490 -0.8034 -0.6000 +16106TIP3 H2 2942 5.009 4.409 10.072 -1.5797 1.3843 0.8271 +16107TIP3 OH2 2943 3.463 5.435 13.310 -0.5893 -0.3064 0.2348 +16107TIP3 H1 2944 3.550 5.412 13.345 -0.6641 -1.6593 -0.4071 +16107TIP3 H2 2945 3.481 5.477 13.227 -0.5279 0.1331 0.4666 +16108TIP3 OH2 2946 4.429 8.240 9.247 -0.3302 -0.4674 -0.2643 +16108TIP3 H1 2947 4.471 8.181 9.309 1.7343 -0.6595 -1.7639 +16108TIP3 H2 2948 4.484 8.237 9.169 -2.7933 -0.2251 -2.1453 +16109TIP3 OH2 2949 6.170 7.912 14.183 0.0868 0.0833 0.2287 +16109TIP3 H1 2950 6.105 7.880 14.246 1.8999 -1.2428 1.5510 +16109TIP3 H2 2951 6.184 7.839 14.123 1.0715 -0.0562 0.5997 +16110TIP3 OH2 2952 8.798 10.526 14.622 0.6399 0.3305 0.1235 +16110TIP3 H1 2953 8.813 10.433 14.639 1.0926 0.2548 -0.6385 +16110TIP3 H2 2954 8.882 10.558 14.589 0.4030 0.9437 0.1075 +16111TIP3 OH2 2955 9.179 6.520 8.392 0.3735 -0.6532 0.0808 +16111TIP3 H1 2956 9.092 6.496 8.361 -0.0797 -0.2403 0.9844 +16111TIP3 H2 2957 9.169 6.531 8.487 1.6113 -1.4916 0.3395 +16112TIP3 OH2 2958 9.928 3.431 11.511 0.4751 -0.2930 -0.1910 +16112TIP3 H1 2959 9.895 3.496 11.449 0.7928 -0.6012 -0.6923 +16112TIP3 H2 2960 10.013 3.466 11.539 0.6923 -0.5345 -0.5371 +16113TIP3 OH2 2961 6.458 8.286 15.119 0.0407 -1.2601 0.3333 +16113TIP3 H1 2962 6.396 8.348 15.081 -0.5023 -1.5776 0.6969 +16113TIP3 H2 2963 6.542 8.332 15.115 -0.4781 -0.1447 1.3710 +16114TIP3 OH2 2964 0.853 3.398 9.048 0.0124 0.1133 0.1884 +16114TIP3 H1 2965 0.773 3.448 9.066 -0.1852 -0.2653 0.3842 +16114TIP3 H2 2966 0.840 3.315 9.094 0.3712 -0.0882 -0.0673 +16115TIP3 OH2 2967 4.296 5.882 13.718 0.1691 -0.7986 -0.2145 +16115TIP3 H1 2968 4.252 5.883 13.633 0.2545 0.3410 -0.2531 +16115TIP3 H2 2969 4.261 5.803 13.761 -0.2309 -1.1290 -1.1072 +16116TIP3 OH2 2970 2.001 7.263 11.706 0.1520 -0.3744 -0.0516 +16116TIP3 H1 2971 2.056 7.333 11.742 1.1877 -1.4512 0.5409 +16116TIP3 H2 2972 2.057 7.186 11.709 -0.8781 -1.1758 -0.9537 +16117TIP3 OH2 2973 2.438 7.949 9.742 -0.3395 0.5393 -0.2868 +16117TIP3 H1 2974 2.445 8.013 9.813 0.0662 -0.6974 0.8381 +16117TIP3 H2 2975 2.445 8.001 9.662 -1.3698 2.0485 0.5526 +16118TIP3 OH2 2976 8.539 3.828 12.674 0.7419 -0.8027 0.0192 +16118TIP3 H1 2977 8.617 3.813 12.726 -0.2549 -1.4573 1.3721 +16118TIP3 H2 2978 8.506 3.740 12.654 1.4001 -0.6130 -2.2660 +16119TIP3 OH2 2979 1.666 7.373 10.840 -0.1978 0.7664 -0.0022 +16119TIP3 H1 2980 1.590 7.399 10.891 -0.5773 0.0106 -0.1634 +16119TIP3 H2 2981 1.632 7.358 10.752 -0.6538 -2.9393 0.6124 +16120TIP3 OH2 2982 10.118 5.953 11.775 -0.1393 -0.0584 0.1990 +16120TIP3 H1 2983 10.085 6.032 11.817 1.5544 1.1274 -0.6113 +16120TIP3 H2 2984 10.200 5.980 11.733 -0.0570 -1.9888 -0.9975 +16121TIP3 OH2 2985 1.801 9.111 8.587 0.0139 -0.0162 -0.0523 +16121TIP3 H1 2986 1.794 9.119 8.491 -0.2255 0.5093 0.0081 +16121TIP3 H2 2987 1.712 9.124 8.618 -0.3918 -2.5764 0.0944 +16122TIP3 OH2 2988 1.924 1.145 9.289 -0.3075 -0.0417 -0.1615 +16122TIP3 H1 2989 1.875 1.192 9.221 -1.0478 1.2733 1.2132 +16122TIP3 H2 2990 1.981 1.212 9.326 1.1210 -1.0886 -0.4061 +16123TIP3 OH2 2991 7.282 2.088 9.736 -0.0007 -0.6567 -0.2301 +16123TIP3 H1 2992 7.257 2.135 9.657 -0.1441 0.0634 0.2317 +16123TIP3 H2 2993 7.200 2.073 9.783 0.0303 -1.5026 -0.4473 +16124TIP3 OH2 2994 8.175 10.772 12.646 -0.1849 -0.2455 0.8307 +16124TIP3 H1 2995 8.268 10.754 12.633 -0.5520 -1.2430 -0.6637 +16124TIP3 H2 2996 8.132 10.690 12.622 -1.4430 0.1484 1.6814 +16125TIP3 OH2 2997 8.813 9.847 12.186 -0.2821 -0.4032 -0.5695 +16125TIP3 H1 2998 8.833 9.761 12.151 0.7254 -0.1047 -0.7602 +16125TIP3 H2 2999 8.898 9.889 12.198 -0.5516 -0.4892 2.2783 +16126TIP3 OH2 3000 7.780 3.444 8.703 0.0276 -0.2386 -0.0117 +16126TIP3 H1 3001 7.847 3.375 8.709 -0.4677 -0.5806 2.3718 +16126TIP3 H2 3002 7.829 3.523 8.680 0.8004 -1.0629 -1.3307 +16127TIP3 OH2 3003 10.191 9.694 9.146 -0.0710 -0.3081 -0.1501 +16127TIP3 H1 3004 10.277 9.723 9.117 -0.6196 0.5887 -0.9626 +16127TIP3 H2 3005 10.194 9.599 9.143 0.8395 -0.2753 -0.3324 +16128TIP3 OH2 3006 6.049 4.945 14.678 0.0684 -0.1149 0.4828 +16128TIP3 H1 3007 6.088 5.031 14.660 0.2428 0.0930 1.7406 +16128TIP3 H2 3008 6.122 4.884 14.671 -0.3357 -0.3997 -1.8984 +16129TIP3 OH2 3009 9.270 9.011 8.581 0.1875 0.2184 -0.4945 +16129TIP3 H1 3010 9.209 9.074 8.542 -0.0141 -0.0378 -0.5903 +16129TIP3 H2 3011 9.354 9.056 8.580 -0.2550 1.1692 0.9893 +16130TIP3 OH2 3012 7.167 8.181 13.701 -0.3270 -0.2527 0.1150 +16130TIP3 H1 3013 7.239 8.241 13.721 -0.1369 -0.3092 -0.3921 +16130TIP3 H2 3014 7.204 8.120 13.637 -0.5768 -0.7949 0.4814 +16131TIP3 OH2 3015 8.315 5.437 8.809 0.0098 -0.4784 -0.1132 +16131TIP3 H1 3016 8.320 5.389 8.891 0.5737 -0.1770 0.0338 +16131TIP3 H2 3017 8.264 5.515 8.830 -0.6832 -0.8719 -0.2895 +16132TIP3 OH2 3018 4.992 11.560 14.380 -0.0053 -0.4570 0.0812 +16132TIP3 H1 3019 5.032 11.491 14.327 0.2821 -2.1330 2.3645 +16132TIP3 H2 3020 4.900 11.558 14.356 0.4490 0.5234 -2.0766 +16133TIP3 OH2 3021 1.953 8.246 14.003 -0.0178 -0.1148 0.0464 +16133TIP3 H1 3022 1.993 8.246 14.090 0.3672 -2.3408 -0.0817 +16133TIP3 H2 3023 1.991 8.323 13.960 2.1492 -0.6387 0.8556 +16134TIP3 OH2 3024 8.552 4.769 9.723 -0.1007 0.1182 0.0882 +16134TIP3 H1 3025 8.469 4.724 9.712 -0.2196 0.5664 -0.9416 +16134TIP3 H2 3026 8.613 4.701 9.753 -1.3247 0.2333 3.1869 +16135TIP3 OH2 3027 8.502 7.815 13.988 0.0224 -0.1690 0.8884 +16135TIP3 H1 3028 8.409 7.824 14.009 -0.2438 -0.8733 0.0653 +16135TIP3 H2 3029 8.544 7.890 14.031 -1.0384 0.6512 0.5374 +16136TIP3 OH2 3030 1.748 4.622 12.372 0.0272 -0.2588 0.5385 +16136TIP3 H1 3031 1.774 4.540 12.414 2.2483 0.5817 0.9808 +16136TIP3 H2 3032 1.718 4.678 12.443 -0.1294 -0.2119 0.4358 +16137TIP3 OH2 3033 4.127 6.608 12.096 0.3158 0.4753 0.8894 +16137TIP3 H1 3034 4.171 6.558 12.027 0.4868 -0.2322 1.5011 +16137TIP3 H2 3035 4.064 6.547 12.134 -0.1005 1.0016 1.0593 +16138TIP3 OH2 3036 7.493 3.761 13.682 -0.2094 0.5828 -0.0330 +16138TIP3 H1 3037 7.516 3.743 13.591 -0.1919 1.0494 -0.1204 +16138TIP3 H2 3038 7.507 3.855 13.693 -2.7578 1.0661 -0.3150 +16139TIP3 OH2 3039 7.123 1.343 7.658 -0.3027 0.1162 -0.3191 +16139TIP3 H1 3040 7.032 1.326 7.633 -0.0903 -0.1536 -0.9256 +16139TIP3 H2 3041 7.139 1.284 7.731 -0.5295 -0.0406 -0.3946 +16140TIP3 OH2 3042 10.174 10.067 15.358 0.2674 0.1330 0.1630 +16140TIP3 H1 3043 10.100 10.128 15.349 0.2943 0.0417 -0.7510 +16140TIP3 H2 3044 10.227 10.083 15.280 1.3168 0.3193 0.8958 +16141TIP3 OH2 3045 2.722 8.503 13.570 0.0401 0.1954 0.4755 +16141TIP3 H1 3046 2.793 8.566 13.552 -0.9267 1.4542 0.9397 +16141TIP3 H2 3047 2.748 8.462 13.653 0.4966 0.2466 0.3649 +16142TIP3 OH2 3048 8.894 3.734 13.881 -0.3727 0.3006 -1.0296 +16142TIP3 H1 3049 8.834 3.775 13.943 -0.2797 -1.6245 0.4219 +16142TIP3 H2 3050 8.978 3.730 13.927 -0.5230 -1.9935 -0.8380 +16143TIP3 OH2 3051 0.179 1.324 10.888 -0.3933 0.4159 -0.1187 +16143TIP3 H1 3052 0.262 1.351 10.928 -0.2743 -0.6529 0.3723 +16143TIP3 H2 3053 0.173 1.378 10.808 -0.3857 2.1773 1.0184 +16144TIP3 OH2 3054 5.705 2.359 10.303 0.5268 0.0111 0.0446 +16144TIP3 H1 3055 5.723 2.435 10.360 1.3440 -0.2629 0.1653 +16144TIP3 H2 3056 5.788 2.344 10.258 0.8718 -1.8163 1.2152 +16145TIP3 OH2 3057 6.403 2.709 12.816 0.1031 0.4686 -0.0787 +16145TIP3 H1 3058 6.404 2.629 12.870 -0.2149 0.2904 -0.3338 +16145TIP3 H2 3059 6.430 2.679 12.729 0.0045 0.6458 -0.1699 +16146TIP3 OH2 3060 7.980 9.835 9.804 -0.3482 0.0560 -0.2887 +16146TIP3 H1 3061 8.041 9.769 9.835 -0.9753 -0.2827 0.2331 +16146TIP3 H2 3062 7.946 9.800 9.722 0.7294 0.6028 -0.9937 +16147TIP3 OH2 3063 2.687 9.061 10.408 -0.8556 -0.6003 -0.5567 +16147TIP3 H1 3064 2.695 8.984 10.353 -0.9340 -0.4272 -0.8084 +16147TIP3 H2 3065 2.679 9.026 10.497 -2.7004 -0.9467 -0.8303 +16148TIP3 OH2 3066 0.823 1.213 10.352 -0.1887 -0.6903 0.3116 +16148TIP3 H1 3067 0.872 1.189 10.273 0.1956 0.1204 0.2829 +16148TIP3 H2 3068 0.737 1.241 10.319 -0.1100 -0.5806 0.1949 +16149TIP3 OH2 3069 7.889 7.513 8.544 -0.2378 -0.4274 0.4322 +16149TIP3 H1 3070 7.864 7.439 8.488 -0.3202 0.1072 -0.2500 +16149TIP3 H2 3071 7.973 7.542 8.508 -1.5676 1.6717 -1.2437 +16150TIP3 OH2 3072 5.016 8.588 12.129 -0.1769 -0.3272 -0.2682 +16150TIP3 H1 3073 4.933 8.600 12.083 -0.0649 1.0107 -0.1510 +16150TIP3 H2 3074 5.007 8.503 12.172 -0.5169 -1.3639 -2.2389 +16151TIP3 OH2 3075 1.589 11.039 9.532 0.1714 0.0813 0.2260 +16151TIP3 H1 3076 1.679 11.069 9.539 -0.2423 2.5462 -2.8206 +16151TIP3 H2 3077 1.540 11.095 9.592 0.1934 1.7275 -1.2076 +16152TIP3 OH2 3078 5.717 3.354 10.281 0.0715 0.1611 -0.4248 +16152TIP3 H1 3079 5.732 3.394 10.195 1.4991 -1.7063 -1.0928 +16152TIP3 H2 3080 5.694 3.264 10.262 0.8270 -0.4013 1.1757 +16153TIP3 OH2 3081 10.486 4.595 14.164 0.1528 0.2698 -0.1817 +16153TIP3 H1 3082 10.573 4.558 14.179 0.4989 0.0090 -2.4916 +16153TIP3 H2 3083 10.445 4.534 14.102 -0.5258 1.9377 -1.4437 +16154TIP3 OH2 3084 4.524 6.495 14.522 0.5427 -0.0339 0.3719 +16154TIP3 H1 3085 4.572 6.512 14.441 -2.6943 -0.9948 -1.9636 +16154TIP3 H2 3086 4.478 6.576 14.541 1.5993 0.3241 1.5925 +16155TIP3 OH2 3087 6.946 2.404 14.258 -0.3593 0.3001 -0.0113 +16155TIP3 H1 3088 6.941 2.453 14.340 -0.9989 -0.7783 0.6157 +16155TIP3 H2 3089 6.892 2.455 14.197 -0.1438 0.9397 0.3196 +16156TIP3 OH2 3090 11.446 7.942 9.232 0.2608 0.1331 0.0399 +16156TIP3 H1 3091 11.522 7.936 9.290 1.5289 0.6618 -1.4999 +16156TIP3 H2 3092 11.475 7.904 9.149 -1.8823 -1.7332 0.0236 +16157TIP3 OH2 3093 2.975 1.482 14.638 0.0522 -0.1049 0.6883 +16157TIP3 H1 3094 3.050 1.535 14.665 1.6066 -2.1419 0.5794 +16157TIP3 H2 3095 3.003 1.391 14.649 -1.5736 -0.9890 -1.5086 +16158TIP3 OH2 3096 4.632 3.897 12.959 0.0298 -0.7092 0.2380 +16158TIP3 H1 3097 4.716 3.891 13.005 0.9311 2.1361 -0.8163 +16158TIP3 H2 3098 4.618 3.991 12.947 -1.7990 -1.2027 -2.3669 +16159TIP3 OH2 3099 9.569 5.213 9.819 -0.2828 -0.0216 -0.3239 +16159TIP3 H1 3100 9.530 5.290 9.778 0.1921 0.6103 0.3690 +16159TIP3 H2 3101 9.503 5.182 9.880 0.7209 1.8985 1.9085 +16160TIP3 OH2 3102 7.958 4.778 9.440 0.1780 -0.2136 0.3942 +16160TIP3 H1 3103 7.989 4.859 9.482 0.5588 0.4065 -0.9928 +16160TIP3 H2 3104 7.966 4.711 9.507 -1.8069 1.1899 2.1844 +16161TIP3 OH2 3105 4.005 2.064 10.520 0.2858 0.2622 0.3932 +16161TIP3 H1 3106 3.981 2.052 10.428 -2.3916 -0.0678 1.0607 +16161TIP3 H2 3107 4.053 1.984 10.543 -0.0959 -0.2108 -0.4083 +16162TIP3 OH2 3108 7.381 3.588 8.599 0.1751 -0.2789 -0.7356 +16162TIP3 H1 3109 7.398 3.525 8.669 -0.2427 -0.9682 -1.2494 +16162TIP3 H2 3110 7.455 3.649 8.604 0.1641 -0.3336 0.2864 +16163TIP3 OH2 3111 10.249 0.699 10.581 -0.0157 0.7225 -0.0613 +16163TIP3 H1 3112 10.320 0.743 10.535 -0.6304 -0.0836 -1.8832 +16163TIP3 H2 3113 10.292 0.636 10.638 0.7696 0.6978 -0.6666 +16164TIP3 OH2 3114 11.096 7.474 14.079 0.2842 0.4564 -0.3557 +16164TIP3 H1 3115 11.019 7.500 14.029 -0.0921 0.0585 0.0215 +16164TIP3 H2 3116 11.154 7.551 14.074 -0.2932 0.8993 -0.3061 +16165TIP3 OH2 3117 2.425 4.513 7.504 0.0853 0.3791 0.2048 +16165TIP3 H1 3118 2.419 4.521 7.409 1.8587 2.2852 0.1730 +16165TIP3 H2 3119 2.484 4.439 7.517 0.4809 0.6101 -0.2241 +16166TIP3 OH2 3120 10.365 10.630 10.859 0.3177 -0.2067 0.0138 +16166TIP3 H1 3121 10.273 10.602 10.858 0.3972 -0.5170 0.7175 +16166TIP3 H2 3122 10.379 10.660 10.949 0.5354 1.0938 -0.4399 +16167TIP3 OH2 3123 0.478 8.914 14.168 0.1123 -0.4287 -0.3430 +16167TIP3 H1 3124 0.475 8.829 14.124 -0.2323 0.1327 -1.4527 +16167TIP3 H2 3125 0.538 8.966 14.115 1.2140 -0.3096 0.9672 +16168TIP3 OH2 3126 0.549 6.135 10.733 0.5428 -0.5065 0.0162 +16168TIP3 H1 3127 0.509 6.184 10.661 -0.2164 -0.2207 0.6266 +16168TIP3 H2 3128 0.642 6.130 10.709 0.5744 0.8780 -0.2519 +16169TIP3 OH2 3129 6.999 4.396 13.785 -0.0135 -0.3182 -0.8397 +16169TIP3 H1 3130 7.080 4.444 13.805 -1.4441 1.8006 0.2316 +16169TIP3 H2 3131 6.960 4.444 13.712 -0.8700 -0.5732 -0.5597 +16170TIP3 OH2 3132 10.157 9.636 7.217 -0.1527 -0.3936 -0.6073 +16170TIP3 H1 3133 10.067 9.664 7.200 0.0604 0.6961 -0.0069 +16170TIP3 H2 3134 10.208 9.716 7.214 0.5826 -0.7984 0.5263 +16171TIP3 OH2 3135 2.287 8.285 12.352 0.0487 -0.3177 -0.2277 +16171TIP3 H1 3136 2.286 8.239 12.268 -0.3688 -1.3152 0.3119 +16171TIP3 H2 3137 2.304 8.377 12.329 -1.3377 -0.3448 -1.5278 +16172TIP3 OH2 3138 5.134 4.880 14.381 0.2634 0.8359 0.0856 +16172TIP3 H1 3139 5.157 4.925 14.299 0.3509 -0.1434 -0.4385 +16172TIP3 H2 3140 5.042 4.903 14.395 -0.7202 -1.4480 -1.9828 +16173TIP3 OH2 3141 9.000 4.413 8.520 -0.1987 0.0744 -0.0323 +16173TIP3 H1 3142 8.938 4.422 8.593 1.3074 1.8555 1.1341 +16173TIP3 H2 3143 9.009 4.502 8.486 0.0103 -0.5451 -1.6663 +16174TIP3 OH2 3144 3.028 10.865 10.533 0.4215 0.1449 0.0808 +16174TIP3 H1 3145 3.113 10.909 10.540 0.4639 -0.1327 1.4423 +16174TIP3 H2 3146 2.970 10.914 10.591 0.3018 -1.1617 1.1088 +16175TIP3 OH2 3147 5.612 2.276 8.747 -0.5458 0.1771 -0.1056 +16175TIP3 H1 3148 5.602 2.183 8.768 -0.4904 0.3918 0.9304 +16175TIP3 H2 3149 5.523 2.306 8.728 -0.9376 0.4341 1.9193 +16176TIP3 OH2 3150 4.772 3.843 9.844 -0.0943 0.1411 0.1119 +16176TIP3 H1 3151 4.802 3.895 9.919 0.7223 -0.2150 0.0407 +16176TIP3 H2 3152 4.677 3.834 9.857 0.1182 -0.3939 1.4011 +16177TIP3 OH2 3153 1.622 9.656 12.597 -0.5689 -0.2930 -0.3440 +16177TIP3 H1 3154 1.565 9.691 12.666 -1.8372 -1.1610 -0.9115 +16177TIP3 H2 3155 1.659 9.576 12.636 -0.3085 -0.1211 -0.2367 +16178TIP3 OH2 3156 1.201 1.764 11.605 -0.0403 -0.5644 0.5716 +16178TIP3 H1 3157 1.271 1.823 11.578 -0.4769 0.6244 1.9002 +16178TIP3 H2 3158 1.246 1.686 11.636 0.6433 -0.2662 0.3460 +16179TIP3 OH2 3159 9.989 4.106 11.924 0.6421 -0.0480 0.5117 +16179TIP3 H1 3160 9.944 4.033 11.968 -2.8012 2.5802 1.7997 +16179TIP3 H2 3161 10.041 4.147 11.993 1.1911 -0.2506 0.2230 +16180TIP3 OH2 3162 4.202 5.546 10.234 0.2347 -0.3444 -0.6117 +16180TIP3 H1 3163 4.224 5.608 10.304 1.9098 -1.8833 0.3108 +16180TIP3 H2 3164 4.213 5.597 10.153 -0.8894 1.2230 0.1820 +16181TIP3 OH2 3165 4.661 5.119 14.322 -0.6135 0.6491 -0.1978 +16181TIP3 H1 3166 4.656 5.206 14.361 3.7256 1.7829 -1.5132 +16181TIP3 H2 3167 4.664 5.059 14.397 -1.3975 1.8534 0.8351 +16182TIP3 OH2 3168 8.128 11.182 11.380 0.0286 0.1857 0.0639 +16182TIP3 H1 3169 8.108 11.116 11.314 1.7891 -0.2875 -0.0302 +16182TIP3 H2 3170 8.042 11.207 11.415 -0.8733 -0.1768 -1.7657 +16183TIP3 OH2 3171 7.317 0.495 9.110 0.6073 0.1708 -0.1115 +16183TIP3 H1 3172 7.340 0.484 9.017 1.3160 -0.1378 0.0956 +16183TIP3 H2 3173 7.365 0.573 9.138 -1.3101 1.5962 -0.5412 +16184TIP3 OH2 3174 6.840 2.544 12.374 -0.1342 0.1147 0.6534 +16184TIP3 H1 3175 6.803 2.611 12.316 -0.2256 -2.8624 -3.1156 +16184TIP3 H2 3176 6.783 2.467 12.361 0.2358 -0.9910 4.3638 +16185TIP3 OH2 3177 10.390 10.931 8.106 -0.5314 0.1675 0.1936 +16185TIP3 H1 3178 10.473 10.905 8.066 -0.3281 1.1138 -0.0444 +16185TIP3 H2 3179 10.413 11.007 8.159 -1.1561 0.1166 0.5398 +16186TIP3 OH2 3180 4.529 1.658 10.793 -0.5322 -0.2006 0.0120 +16186TIP3 H1 3181 4.452 1.625 10.746 -0.8510 0.6905 -0.1030 +16186TIP3 H2 3182 4.511 1.640 10.885 -2.2301 2.5441 0.3258 +16187TIP3 OH2 3183 8.230 3.845 13.536 -0.2161 -0.7632 -0.3712 +16187TIP3 H1 3184 8.236 3.882 13.624 1.9902 0.0471 -0.7991 +16187TIP3 H2 3185 8.237 3.751 13.549 -0.6097 -0.6986 0.3526 +16188TIP3 OH2 3186 3.548 9.831 9.973 0.5192 0.1024 -0.0007 +16188TIP3 H1 3187 3.594 9.872 10.046 0.3425 -0.8393 0.6576 +16188TIP3 H2 3188 3.487 9.899 9.943 -0.1496 0.1659 1.4134 +16189TIP3 OH2 3189 11.449 10.087 14.420 -0.1916 -0.3816 0.3124 +16189TIP3 H1 3190 11.514 10.018 14.428 -0.9634 -1.2675 -0.6515 +16189TIP3 H2 3191 11.380 10.048 14.366 -1.3326 0.6532 0.9779 +16190TIP3 OH2 3192 0.919 8.359 13.292 0.0572 -0.2312 0.7101 +16190TIP3 H1 3193 0.833 8.393 13.268 0.8904 0.7020 -1.1163 +16190TIP3 H2 3194 0.918 8.268 13.263 -0.1308 -0.0702 0.2086 +16191TIP3 OH2 3195 0.333 8.408 8.296 -0.3782 -0.4490 -0.0071 +16191TIP3 H1 3196 0.368 8.340 8.238 -0.8633 -0.2601 -0.5325 +16191TIP3 H2 3197 0.241 8.417 8.270 0.0803 1.6097 -1.1446 +16192TIP3 OH2 3198 8.631 7.563 13.476 0.3006 -0.2339 0.5713 +16192TIP3 H1 3199 8.712 7.600 13.510 0.3467 1.8994 -1.5555 +16192TIP3 H2 3200 8.649 7.549 13.383 -1.5331 -0.3582 0.2035 +16193TIP3 OH2 3201 7.245 5.465 10.175 0.1508 -0.1084 0.3864 +16193TIP3 H1 3202 7.309 5.529 10.143 1.1003 -0.9431 0.5772 +16193TIP3 H2 3203 7.202 5.509 10.248 -1.5284 1.5408 -1.4802 +16194TIP3 OH2 3204 10.750 11.161 9.818 -0.2341 -0.4791 0.5478 +16194TIP3 H1 3205 10.800 11.233 9.857 -0.2960 -0.3473 0.3875 +16194TIP3 H2 3206 10.659 11.192 9.820 -0.3968 -0.9929 1.4405 +16195TIP3 OH2 3207 11.055 3.097 12.181 -0.0566 0.2525 0.2210 +16195TIP3 H1 3208 11.088 3.141 12.103 -0.0492 -1.0596 -0.5523 +16195TIP3 H2 3209 11.032 3.168 12.242 1.1681 1.2576 -0.4582 +16196TIP3 OH2 3210 2.209 6.130 13.416 0.4422 0.2419 -0.0633 +16196TIP3 H1 3211 2.115 6.150 13.413 0.5604 1.0283 1.0574 +16196TIP3 H2 3212 2.230 6.129 13.509 1.4385 -0.4712 -0.2918 +16197TIP3 OH2 3213 3.963 4.297 11.593 0.2730 0.3952 -0.3173 +16197TIP3 H1 3214 4.035 4.343 11.550 1.4242 -1.3296 -0.3425 +16197TIP3 H2 3215 3.993 4.207 11.600 -1.7054 -0.2800 0.1390 +16198TIP3 OH2 3216 7.802 9.111 13.940 -0.3628 -0.3216 -0.2373 +16198TIP3 H1 3217 7.769 9.167 14.011 -1.7715 -0.1361 -1.0225 +16198TIP3 H2 3218 7.897 9.114 13.950 -0.4468 1.5224 0.2693 +16199TIP3 OH2 3219 5.715 0.303 12.002 -0.3267 0.3130 0.1192 +16199TIP3 H1 3220 5.728 0.265 11.915 -1.7446 -0.8514 0.3548 +16199TIP3 H2 3221 5.794 0.354 12.019 -0.4594 1.4693 -2.2806 +16200TIP3 OH2 3222 7.974 1.680 14.106 0.3073 -0.4569 0.0152 +16200TIP3 H1 3223 7.935 1.593 14.097 -1.0066 0.1335 -0.2872 +16200TIP3 H2 3224 7.909 1.730 14.156 1.1011 0.3174 0.2930 +16201TIP3 OH2 3225 11.179 2.975 7.348 -0.0630 -0.0954 0.1419 +16201TIP3 H1 3226 11.217 3.050 7.393 0.9113 0.1529 -1.0505 +16201TIP3 H2 3227 11.174 3.001 7.256 -0.5027 -1.1853 -0.1660 +16202TIP3 OH2 3228 2.333 10.005 12.116 -0.5240 -0.1672 0.2093 +16202TIP3 H1 3229 2.240 10.025 12.124 -0.3018 0.1362 3.2768 +16202TIP3 H2 3230 2.377 10.089 12.124 0.0622 -0.3036 -1.2496 +16203TIP3 OH2 3231 7.687 10.218 10.605 -1.0234 -0.4444 0.1934 +16203TIP3 H1 3232 7.604 10.179 10.630 -0.8946 -1.5883 -1.0581 +16203TIP3 H2 3233 7.754 10.158 10.639 -0.8052 -0.9827 -1.1327 +16204TIP3 OH2 3234 5.100 6.533 11.767 0.6236 0.4429 0.4002 +16204TIP3 H1 3235 5.063 6.560 11.852 -2.6269 0.1842 -0.8106 +16204TIP3 H2 3236 5.060 6.448 11.750 0.1470 1.0899 -1.9716 +16205TIP3 OH2 3237 8.469 6.505 13.219 -0.3714 0.1154 0.2637 +16205TIP3 H1 3238 8.380 6.536 13.208 0.1247 1.5997 0.2735 +16205TIP3 H2 3239 8.488 6.518 13.312 -1.1692 -3.1688 1.0408 +16206TIP3 OH2 3240 5.613 7.166 13.421 0.0270 0.3102 -0.6609 +16206TIP3 H1 3241 5.526 7.165 13.461 0.1600 0.3408 -0.3596 +16206TIP3 H2 3242 5.607 7.230 13.350 0.1681 1.3566 0.2276 +16207TIP3 OH2 3243 3.167 2.947 11.197 -0.3766 0.1167 -0.8942 +16207TIP3 H1 3244 3.173 2.941 11.102 -0.1638 0.2448 -0.8900 +16207TIP3 H2 3245 3.258 2.938 11.227 -0.5850 -1.3332 -0.6229 +16208TIP3 OH2 3246 8.121 1.602 8.635 0.1295 0.1391 0.5856 +16208TIP3 H1 3247 8.028 1.625 8.635 0.0258 -0.1529 -1.1927 +16208TIP3 H2 3248 8.157 1.646 8.559 1.5209 0.4050 1.3560 +16209TIP3 OH2 3249 6.745 0.024 14.234 -0.1837 0.2248 0.1086 +16209TIP3 H1 3250 6.812 0.092 14.243 -0.1808 0.1099 1.1779 +16209TIP3 H2 3251 6.791 -0.057 14.259 -0.5531 0.0579 0.2506 +16210TIP3 OH2 3252 8.920 0.335 9.206 -0.1621 0.3610 0.0252 +16210TIP3 H1 3253 8.900 0.313 9.114 -0.3557 0.9210 -0.0670 +16210TIP3 H2 3254 8.885 0.423 9.218 -1.3500 -0.2180 1.0296 +16211TIP3 OH2 3255 6.717 8.833 14.495 -0.1950 0.3290 0.2347 +16211TIP3 H1 3256 6.710 8.791 14.410 2.3818 0.0627 0.0718 +16211TIP3 H2 3257 6.723 8.761 14.558 2.6604 0.3426 0.1038 +16212TIP3 OH2 3258 5.027 11.098 7.947 -0.1720 -0.2195 -0.1255 +16212TIP3 H1 3259 5.091 11.137 7.888 -0.6119 0.4886 -0.1594 +16212TIP3 H2 3260 4.967 11.050 7.890 -0.5998 0.4674 -0.2809 +16213TIP3 OH2 3261 11.323 2.520 10.812 -0.2675 -0.3070 -0.3231 +16213TIP3 H1 3262 11.380 2.480 10.877 -0.5859 0.0426 0.1776 +16213TIP3 H2 3263 11.263 2.450 10.786 -0.5765 -0.2571 0.2601 +16214TIP3 OH2 3264 9.304 8.933 12.566 -0.0266 0.1740 0.4615 +16214TIP3 H1 3265 9.289 8.841 12.544 -1.2967 0.2518 0.9625 +16214TIP3 H2 3266 9.306 8.978 12.482 0.0007 -0.2222 0.2496 +16215TIP3 OH2 3267 4.116 10.198 9.278 -0.0776 0.7554 -0.1573 +16215TIP3 H1 3268 4.113 10.128 9.213 -0.7857 -1.5517 2.1874 +16215TIP3 H2 3269 4.196 10.181 9.328 0.0312 1.9977 0.1329 +16216TIP3 OH2 3270 8.022 7.031 12.836 0.3369 -0.1158 -0.3699 +16216TIP3 H1 3271 8.041 7.061 12.925 0.2424 -1.6047 0.1790 +16216TIP3 H2 3272 8.039 7.108 12.781 1.3005 0.5669 0.8173 +16217TIP3 OH2 3273 10.086 9.431 10.192 0.2416 0.3802 0.1366 +16217TIP3 H1 3274 9.994 9.442 10.170 0.4322 0.3515 -0.6969 +16217TIP3 H2 3275 10.116 9.359 10.137 1.1372 1.3746 -0.7271 +16218TIP3 OH2 3276 6.731 6.088 12.534 0.0786 0.2700 -0.8178 +16218TIP3 H1 3277 6.727 5.992 12.526 5.8083 -0.2983 -0.8870 +16218TIP3 H2 3278 6.725 6.104 12.628 0.2496 -0.2820 -0.7085 +16219TIP3 OH2 3279 2.509 10.715 9.782 0.3323 -0.0690 -0.3772 +16219TIP3 H1 3280 2.546 10.794 9.823 0.8519 0.0378 -1.0500 +16219TIP3 H2 3281 2.533 10.644 9.841 1.2743 0.0546 -0.6089 +16220TIP3 OH2 3282 11.283 11.082 10.168 -0.2246 -0.1357 0.3378 +16220TIP3 H1 3283 11.342 11.152 10.139 0.2461 -1.3806 -1.9814 +16220TIP3 H2 3284 11.195 11.117 10.152 -0.0177 0.3111 0.1453 +16221TIP3 OH2 3285 7.684 7.459 10.093 0.0648 0.0478 0.0408 +16221TIP3 H1 3286 7.737 7.396 10.142 -1.3140 0.0727 1.6474 +16221TIP3 H2 3287 7.601 7.463 10.141 -0.7305 1.3622 -1.3622 +16222TIP3 OH2 3288 0.015 1.272 13.265 -0.1831 0.7291 -0.1524 +16222TIP3 H1 3289 -0.065 1.303 13.308 -0.0900 -1.4771 1.8232 +16222TIP3 H2 3290 0.057 1.216 13.330 0.7266 -1.7118 -2.6369 +16223TIP3 OH2 3291 10.949 2.845 12.793 -0.3655 -0.2679 0.2142 +16223TIP3 H1 3292 10.874 2.901 12.771 -0.2856 0.6510 2.0252 +16223TIP3 H2 3293 10.974 2.804 12.711 -2.5618 -0.2404 -0.5311 +16224TIP3 OH2 3294 7.716 7.770 13.896 0.4564 -0.1132 0.1899 +16224TIP3 H1 3295 7.809 7.790 13.907 0.5361 -0.3478 -0.0485 +16224TIP3 H2 3296 7.702 7.768 13.801 -0.2663 2.0728 0.2007 +16225TIP3 OH2 3297 5.887 8.373 10.375 -0.0896 1.0224 -0.1742 +16225TIP3 H1 3298 5.964 8.350 10.324 -0.3726 1.6014 -0.8756 +16225TIP3 H2 3299 5.884 8.307 10.445 0.4405 0.3643 -0.7582 +16226TIP3 OH2 3300 9.118 5.480 13.804 -0.3457 -0.2645 -0.4132 +16226TIP3 H1 3301 9.205 5.515 13.826 -0.7334 0.0556 0.6618 +16226TIP3 H2 3302 9.058 5.528 13.860 -1.2200 -0.5392 -1.0977 +16227TIP3 OH2 3303 9.893 5.896 8.057 -0.2601 -0.5243 -0.1646 +16227TIP3 H1 3304 9.906 5.931 7.969 0.1773 -0.6564 -0.1527 +16227TIP3 H2 3305 9.977 5.856 8.080 -1.2973 -3.3429 -0.9325 +16228TIP3 OH2 3306 11.530 10.326 9.160 0.2950 0.1539 0.1041 +16228TIP3 H1 3307 11.623 10.330 9.139 0.4777 1.2798 0.9930 +16228TIP3 H2 3308 11.521 10.382 9.237 -1.2627 0.8384 -0.5232 +16229TIP3 OH2 3309 9.879 8.470 13.477 0.2552 -0.6003 -0.8831 +16229TIP3 H1 3310 9.918 8.528 13.542 1.7729 -0.5000 -1.8352 +16229TIP3 H2 3311 9.954 8.434 13.428 -0.7878 -1.2547 -2.0681 +16230TIP3 OH2 3312 7.319 2.419 10.755 -0.0459 0.0899 0.2136 +16230TIP3 H1 3313 7.234 2.460 10.770 0.8259 1.3568 2.3252 +16230TIP3 H2 3314 7.377 2.492 10.733 1.1700 -0.1578 2.2627 +16231TIP3 OH2 3315 5.234 3.773 18.831 0.1235 0.4887 -0.3227 +16231TIP3 H1 3316 5.141 3.769 18.809 0.4026 -0.1388 -1.4540 +16231TIP3 H2 3317 5.275 3.707 18.775 1.2202 0.5629 0.3558 +16232TIP3 OH2 3318 0.508 10.946 8.321 0.0525 0.1310 0.8302 +16232TIP3 H1 3319 0.499 10.929 8.414 -1.1606 -4.0565 0.1351 +16232TIP3 H2 3320 0.444 11.015 8.303 -1.2154 -0.4579 2.7682 +16233TIP3 OH2 3321 2.671 1.170 14.095 0.1627 0.1147 -0.1605 +16233TIP3 H1 3322 2.650 1.170 14.188 0.9042 0.1078 0.0110 +16233TIP3 H2 3323 2.703 1.081 14.077 -1.7109 -0.4638 -0.8341 +16234TIP3 OH2 3324 8.068 3.612 10.332 -0.6145 0.1651 0.1046 +16234TIP3 H1 3325 7.976 3.639 10.328 -0.1092 2.3960 1.7665 +16234TIP3 H2 3326 8.084 3.596 10.425 0.5356 -0.9468 -0.2494 +16235TIP3 OH2 3327 6.094 3.982 14.132 -0.1245 0.1825 0.6145 +16235TIP3 H1 3328 6.091 3.887 14.145 0.4419 0.1180 0.2928 +16235TIP3 H2 3329 6.018 4.001 14.077 -0.8424 0.0619 1.5334 +16236TIP3 OH2 3330 10.888 0.688 8.501 0.3527 0.5878 -0.3098 +16236TIP3 H1 3331 10.847 0.647 8.577 2.4267 -0.9976 0.0534 +16236TIP3 H2 3332 10.852 0.640 8.426 2.6258 -2.0054 0.0986 +16237TIP3 OH2 3333 3.111 10.933 0.423 0.2101 0.9798 0.4341 +16237TIP3 H1 3334 3.068 10.928 0.508 -0.5344 0.4111 0.0297 +16237TIP3 H2 3335 3.048 10.898 0.361 0.5157 1.9315 -0.4557 +16238TIP3 OH2 3336 1.500 0.927 9.239 -1.0972 -0.9065 -0.4177 +16238TIP3 H1 3337 1.500 0.832 9.244 2.2136 -0.9893 3.1944 +16238TIP3 H2 3338 1.589 0.950 9.212 -1.1085 1.0653 0.9356 +16239TIP3 OH2 3339 5.911 4.797 9.845 0.3432 0.4124 0.0861 +16239TIP3 H1 3340 5.903 4.731 9.776 -0.8886 0.4117 0.1936 +16239TIP3 H2 3341 5.913 4.746 9.927 -1.4166 0.4780 0.2229 +16240TIP3 OH2 3342 11.395 5.182 8.284 0.2958 0.3358 -0.2434 +16240TIP3 H1 3343 11.301 5.161 8.282 0.0643 1.3703 -1.8387 +16240TIP3 H2 3344 11.438 5.097 8.278 -0.4373 -0.3878 2.8400 +16241TIP3 OH2 3345 4.240 1.211 13.851 -0.4506 0.0691 -0.5613 +16241TIP3 H1 3346 4.185 1.148 13.805 0.0149 -0.9469 0.2368 +16241TIP3 H2 3347 4.315 1.160 13.881 -0.3487 0.8728 0.6200 +16242TIP3 OH2 3348 0.657 10.093 9.362 -0.1526 -0.8802 0.3308 +16242TIP3 H1 3349 0.681 10.126 9.275 0.8913 -0.1699 0.8731 +16242TIP3 H2 3350 0.712 10.016 9.374 -0.2443 -0.9368 0.3835 +16243TIP3 OH2 3351 3.264 9.169 13.096 -0.0935 -0.1667 0.5555 +16243TIP3 H1 3352 3.263 9.164 13.191 -0.1475 -2.5250 0.5099 +16243TIP3 H2 3353 3.356 9.160 13.072 0.1367 2.1955 0.3782 +16244TIP3 OH2 3354 5.830 3.095 9.978 0.0615 -0.1509 0.0741 +16244TIP3 H1 3355 5.775 3.169 10.003 0.9084 0.2547 0.7945 +16244TIP3 H2 3356 5.787 3.058 9.901 -1.1393 0.2354 0.5337 +16245TIP3 OH2 3357 0.984 11.467 12.594 0.0550 0.3268 0.5019 +16245TIP3 H1 3358 0.992 11.441 12.502 0.6627 -0.7934 0.8536 +16245TIP3 H2 3359 0.984 11.384 12.642 0.1743 0.9204 1.5449 +16246TIP3 OH2 3360 3.646 10.114 11.863 -0.2148 -0.4809 0.3827 +16246TIP3 H1 3361 3.684 10.029 11.883 0.1270 -0.7731 -1.3469 +16246TIP3 H2 3362 3.697 10.147 11.789 -1.7177 0.2275 -0.3998 +16247TIP3 OH2 3363 3.883 8.339 1.574 0.1345 0.1835 -0.0319 +16247TIP3 H1 3364 3.907 8.388 1.654 0.6721 -0.6810 0.3553 +16247TIP3 H2 3365 3.821 8.396 1.529 -0.6639 0.4238 1.3188 +16248TIP3 OH2 3366 4.987 9.396 9.132 0.1140 -0.0783 0.5407 +16248TIP3 H1 3367 5.076 9.361 9.130 -0.7558 -2.4775 0.7476 +16248TIP3 H2 3368 4.971 9.425 9.042 0.9691 0.0206 0.4141 +16249TIP3 OH2 3369 2.099 9.790 11.996 -0.0718 0.0007 0.4414 +16249TIP3 H1 3370 2.122 9.790 12.089 1.5920 -0.0547 0.0687 +16249TIP3 H2 3371 2.073 9.880 11.978 -0.0904 0.0871 0.8884 +16250TIP3 OH2 3372 8.538 8.217 11.945 0.2732 -0.1102 0.2552 +16250TIP3 H1 3373 8.570 8.305 11.964 0.4862 -0.4866 1.8074 +16250TIP3 H2 3374 8.541 8.172 12.030 1.2186 -1.9466 -0.7015 +16251TIP3 OH2 3375 11.400 8.145 13.832 -0.1720 0.1044 0.4994 +16251TIP3 H1 3376 11.340 8.213 13.863 -0.1238 0.4746 -0.2188 +16251TIP3 H2 3377 11.353 8.063 13.849 -0.8185 0.3811 0.0767 +16252TIP3 OH2 3378 8.101 5.825 8.393 -0.0446 -0.0130 0.1649 +16252TIP3 H1 3379 8.133 5.902 8.347 2.5292 -1.8805 -1.4544 +16252TIP3 H2 3380 8.019 5.853 8.432 0.9302 3.6072 -0.0237 +16253TIP3 OH2 3381 3.904 9.246 8.201 -0.6228 0.1624 -0.5870 +16253TIP3 H1 3382 3.948 9.317 8.247 1.2294 -0.8554 -0.6754 +16253TIP3 H2 3383 3.903 9.273 8.109 0.8528 -0.2597 -0.7482 +16254TIP3 OH2 3384 10.450 4.357 10.276 0.5088 0.8394 -0.5398 +16254TIP3 H1 3385 10.367 4.378 10.319 1.0683 -0.5308 1.3531 +16254TIP3 H2 3386 10.431 4.280 10.222 0.3924 0.9988 -0.7294 +16255TIP3 OH2 3387 3.787 5.003 10.724 0.3591 -0.2338 -0.0318 +16255TIP3 H1 3388 3.878 5.005 10.754 0.3866 -0.3145 -0.1092 +16255TIP3 H2 3389 3.753 4.920 10.759 -0.2757 0.7053 1.7231 +16256TIP3 OH2 3390 1.850 2.645 8.338 -0.4879 0.0865 -0.1990 +16256TIP3 H1 3391 1.844 2.737 8.312 0.0115 -0.5367 -2.7474 +16256TIP3 H2 3392 1.936 2.637 8.379 0.0370 0.4902 -1.2010 +16257TIP3 OH2 3393 2.937 7.914 13.472 -0.3227 0.1887 0.6435 +16257TIP3 H1 3394 2.904 8.002 13.489 -2.1568 0.0564 -1.6415 +16257TIP3 H2 3395 2.861 7.857 13.485 -0.9113 -0.2808 -3.4723 +16258TIP3 OH2 3396 2.355 5.562 14.259 -0.3474 0.3923 0.3089 +16258TIP3 H1 3397 2.289 5.507 14.216 0.3364 -0.4582 0.3118 +16258TIP3 H2 3398 2.394 5.613 14.188 0.7480 -0.9756 -0.1238 +16259TIP3 OH2 3399 5.879 0.209 13.090 0.5272 0.2678 0.3694 +16259TIP3 H1 3400 5.786 0.188 13.084 1.1037 -2.3591 -1.2200 +16259TIP3 H2 3401 5.889 0.256 13.173 -1.9849 -0.6091 1.2416 +16260TIP3 OH2 3402 10.050 9.297 11.074 0.1218 0.9731 -0.1718 +16260TIP3 H1 3403 10.094 9.290 10.989 1.8998 0.9914 0.6829 +16260TIP3 H2 3404 10.107 9.355 11.125 -0.9175 0.9747 1.0362 +16261TIP3 OH2 3405 0.426 4.839 12.821 -0.3521 -0.0102 0.6222 +16261TIP3 H1 3406 0.376 4.872 12.895 1.1107 0.3158 1.5140 +16261TIP3 H2 3407 0.412 4.904 12.751 -0.2728 0.6778 1.2315 +16262TIP3 OH2 3408 0.989 10.108 12.623 0.3587 0.5461 -0.2142 +16262TIP3 H1 3409 0.967 10.081 12.534 -0.7788 1.1250 -0.1209 +16262TIP3 H2 3410 0.965 10.033 12.678 0.8548 0.2756 -0.3521 +16263TIP3 OH2 3411 6.282 5.721 9.748 0.1801 0.0142 -0.5342 +16263TIP3 H1 3412 6.287 5.641 9.696 -0.4390 -1.8147 2.0358 +16263TIP3 H2 3413 6.193 5.754 9.732 0.5318 0.3784 -1.8187 +16264TIP3 OH2 3414 8.196 8.942 10.517 0.0090 0.1333 -0.0368 +16264TIP3 H1 3415 8.159 8.902 10.438 2.1205 -0.2132 -0.9238 +16264TIP3 H2 3416 8.186 8.875 10.584 -2.8861 0.8579 0.4070 +16265TIP3 OH2 3417 7.982 3.049 13.703 0.0837 0.7740 -0.3707 +16265TIP3 H1 3418 7.985 2.970 13.649 -0.0704 0.6577 -0.2084 +16265TIP3 H2 3419 7.892 3.054 13.734 0.9022 -1.0706 2.7084 +16266TIP3 OH2 3420 9.880 1.725 9.774 0.0954 -0.2326 -0.3776 +16266TIP3 H1 3421 9.896 1.655 9.837 0.1733 0.1943 0.0864 +16266TIP3 H2 3422 9.799 1.700 9.730 -0.7292 0.1488 0.8731 +16267TIP3 OH2 3423 6.892 7.751 12.395 -0.4724 -0.3051 0.2072 +16267TIP3 H1 3424 6.958 7.698 12.440 0.0247 -0.1475 -0.3147 +16267TIP3 H2 3425 6.939 7.829 12.367 -0.8895 -0.1784 -0.1519 +16268TIP3 OH2 3426 6.112 5.601 9.086 -0.2595 0.7835 0.1659 +16268TIP3 H1 3427 6.138 5.592 8.994 0.4407 1.6772 0.2674 +16268TIP3 H2 3428 6.141 5.520 9.127 -2.0592 -0.3783 -0.7160 +16269TIP3 OH2 3429 0.651 2.165 14.549 -0.1388 0.1893 -0.4351 +16269TIP3 H1 3430 0.682 2.207 14.630 -0.7667 -1.0955 0.4881 +16269TIP3 H2 3431 0.698 2.212 14.480 1.0217 0.7933 0.7043 +16270TIP3 OH2 3432 4.264 5.979 12.886 0.2078 0.4483 0.0190 +16270TIP3 H1 3433 4.190 6.035 12.862 0.1408 -0.1617 -1.2443 +16270TIP3 H2 3434 4.285 6.006 12.976 -0.5889 1.6583 -0.1248 +16271TIP3 OH2 3435 3.928 11.593 10.895 -0.5536 0.6121 0.0038 +16271TIP3 H1 3436 3.959 11.505 10.916 -0.3840 0.7652 0.4008 +16271TIP3 H2 3437 3.934 11.599 10.800 -2.5996 -0.5672 -0.2571 +16272TIP3 OH2 3438 1.391 9.885 11.013 -0.1221 -0.2933 0.4500 +16272TIP3 H1 3439 1.381 9.975 10.981 1.5884 0.6030 2.1624 +16272TIP3 H2 3440 1.422 9.835 10.937 -1.0723 0.5549 -0.5200 +16273TIP3 OH2 3441 1.520 1.943 13.994 -0.3119 0.1297 -0.0310 +16273TIP3 H1 3442 1.613 1.943 14.015 -0.6075 0.7765 1.3719 +16273TIP3 H2 3443 1.516 1.965 13.900 0.8618 2.2967 0.3685 +16274TIP3 OH2 3444 4.095 2.415 10.008 0.1109 0.3771 -0.4252 +16274TIP3 H1 3445 4.063 2.468 10.082 0.7480 0.0880 0.0719 +16274TIP3 H2 3446 4.184 2.391 10.034 -0.2446 -1.1318 -0.5338 +16275TIP3 OH2 3447 9.351 1.609 11.000 -0.1769 -0.0459 -0.9106 +16275TIP3 H1 3448 9.292 1.560 10.942 -0.2770 2.3384 -2.9655 +16275TIP3 H2 3449 9.429 1.625 10.947 0.9519 -0.1840 0.6284 +16276TIP3 OH2 3450 3.354 1.116 13.799 -0.2312 0.1855 0.1864 +16276TIP3 H1 3451 3.431 1.128 13.743 0.2991 -2.5056 0.1904 +16276TIP3 H2 3452 3.366 1.179 13.870 1.3516 0.6431 -0.4487 +16277TIP3 OH2 3453 4.335 10.012 8.268 0.0466 0.1657 0.3012 +16277TIP3 H1 3454 4.264 10.010 8.204 -0.2160 -0.7444 0.6022 +16277TIP3 H2 3455 4.398 10.074 8.231 0.0821 -0.6249 -1.0509 +16278TIP3 OH2 3456 7.836 7.251 10.923 0.4350 -0.5628 -0.2346 +16278TIP3 H1 3457 7.871 7.203 10.999 0.0958 1.6081 1.3823 +16278TIP3 H2 3458 7.898 7.322 10.909 -0.9537 0.7191 -0.1527 +16279TIP3 OH2 3459 4.760 5.426 7.963 -0.2808 -0.2518 0.5281 +16279TIP3 H1 3460 4.820 5.418 8.037 0.7763 -0.6574 -0.3308 +16279TIP3 H2 3461 4.817 5.420 7.886 -1.3438 0.1653 -0.3172 +16280TIP3 OH2 3462 6.183 6.010 11.908 -0.4354 0.1367 -0.5075 +16280TIP3 H1 3463 6.120 6.082 11.918 -0.6256 -0.0680 -0.1946 +16280TIP3 H2 3464 6.128 5.931 11.903 -0.1805 -0.1580 0.8453 +16281TIP3 OH2 3465 5.227 10.092 10.925 0.4379 0.3172 -0.4426 +16281TIP3 H1 3466 5.157 10.035 10.959 1.4306 -0.2194 0.7811 +16281TIP3 H2 3467 5.278 10.036 10.867 1.7316 -0.2610 1.1743 +16282TIP3 OH2 3468 3.745 1.411 13.977 0.4450 0.7403 0.8245 +16282TIP3 H1 3469 3.801 1.441 13.906 0.2310 -1.6440 -0.4559 +16282TIP3 H2 3470 3.804 1.397 14.051 0.9372 1.6637 0.6120 +16283TIP3 OH2 3471 6.233 9.378 9.140 0.0098 -0.2594 0.0968 +16283TIP3 H1 3472 6.253 9.356 9.049 0.8449 -0.8550 0.4067 +16283TIP3 H2 3473 6.319 9.390 9.181 -0.3792 1.1610 0.5366 +16284TIP3 OH2 3474 9.826 5.697 11.974 0.7242 -0.2162 -0.1824 +16284TIP3 H1 3475 9.847 5.609 11.942 0.0537 -0.9672 1.3104 +16284TIP3 H2 3476 9.887 5.711 12.046 -1.5587 -1.0769 2.0686 +16285TIP3 OH2 3477 10.169 7.956 9.874 -0.4172 -0.4886 -0.3143 +16285TIP3 H1 3478 10.096 7.975 9.815 -0.2316 0.6929 -0.1750 +16285TIP3 H2 3479 10.148 8.003 9.954 -0.4635 -1.7609 0.4477 +16286TIP3 OH2 3480 10.847 9.603 9.468 -0.5762 -0.2751 0.2364 +16286TIP3 H1 3481 10.800 9.540 9.522 -1.1265 0.6967 0.9447 +16286TIP3 H2 3482 10.939 9.584 9.483 -0.7030 0.2610 1.9451 +16287TIP3 OH2 3483 8.797 10.270 10.135 -0.0986 0.4678 0.2071 +16287TIP3 H1 3484 8.830 10.256 10.046 0.5023 2.7892 -0.0154 +16287TIP3 H2 3485 8.754 10.188 10.158 1.9607 -1.0950 -1.2206 +16288TIP3 OH2 3486 6.313 7.832 9.543 -0.2970 0.5006 0.7041 +16288TIP3 H1 3487 6.307 7.915 9.590 -1.4567 -1.4524 4.3794 +16288TIP3 H2 3488 6.231 7.786 9.562 0.1753 -1.4468 -1.3939 +16289TIP3 OH2 3489 8.476 0.416 8.119 0.4238 0.3252 0.6150 +16289TIP3 H1 3490 8.416 0.421 8.193 -0.5910 -0.6576 -0.1174 +16289TIP3 H2 3491 8.445 0.483 8.058 0.9078 0.7415 0.8178 +16290TIP3 OH2 3492 7.084 5.105 13.837 0.0789 -0.2154 0.4984 +16290TIP3 H1 3493 7.051 5.015 13.827 0.6422 -0.3882 0.1069 +16290TIP3 H2 3494 7.062 5.148 13.755 2.1050 -0.7722 -0.4104 +16291TIP3 OH2 3495 6.922 0.007 11.546 -1.1791 0.2898 -0.4714 +16291TIP3 H1 3496 6.909 0.101 11.532 -1.9126 0.2080 -0.3860 +16291TIP3 H2 3497 7.011 -0.009 11.516 -1.8208 0.5888 -2.7202 +16292TIP3 OH2 3498 1.629 5.140 12.001 0.2348 -0.7323 0.2258 +16292TIP3 H1 3499 1.551 5.154 12.055 0.0544 -3.2776 0.7654 +16292TIP3 H2 3500 1.691 5.096 12.060 1.2959 -0.5980 -0.7643 +16293TIP3 OH2 3501 9.543 9.898 11.851 -0.8191 -0.1440 -0.7962 +16293TIP3 H1 3502 9.636 9.880 11.862 -0.9064 0.1974 0.7253 +16293TIP3 H2 3503 9.516 9.842 11.778 0.6446 0.0329 -1.5088 +16294TIP3 OH2 3504 11.411 9.141 11.502 0.4637 0.0910 -0.3534 +16294TIP3 H1 3505 11.471 9.216 11.496 1.0846 -0.3241 0.4404 +16294TIP3 H2 3506 11.326 9.180 11.523 0.7761 0.5773 0.0361 +16295TIP3 OH2 3507 10.289 10.677 8.187 0.0587 -0.6711 -0.2199 +16295TIP3 H1 3508 10.319 10.754 8.140 -1.7018 0.9133 1.0917 +16295TIP3 H2 3509 10.330 10.685 8.274 -0.6524 -0.8553 0.1376 +16296TIP3 OH2 3510 5.552 11.225 11.139 -0.3203 0.2785 -0.2682 +16296TIP3 H1 3511 5.522 11.197 11.053 -1.0596 -1.1676 0.4424 +16296TIP3 H2 3512 5.542 11.321 11.137 -2.3223 0.1006 -1.0513 +16297TIP3 OH2 3513 9.845 3.005 13.218 -0.1591 0.2579 -0.1027 +16297TIP3 H1 3514 9.879 2.982 13.131 0.3012 0.6042 -0.0171 +16297TIP3 H2 3515 9.767 3.058 13.201 -1.5358 -1.7049 -0.3146 +16298TIP3 OH2 3516 9.560 9.388 8.212 0.2391 0.0351 -0.1343 +16298TIP3 H1 3517 9.477 9.435 8.210 -0.1247 -0.6057 -0.4724 +16298TIP3 H2 3518 9.618 9.442 8.266 0.3358 1.6552 -1.7670 +16299TIP3 OH2 3519 9.789 3.832 14.249 -0.2794 -0.1984 0.2852 +16299TIP3 H1 3520 9.809 3.877 14.167 0.6929 -0.9502 0.0938 +16299TIP3 H2 3521 9.789 3.739 14.226 -0.2633 -0.3990 1.0783 +16300TIP3 OH2 3522 6.634 4.903 14.137 -0.1818 -0.4423 0.0342 +16300TIP3 H1 3523 6.596 4.816 14.148 0.5278 -0.6442 0.9962 +16300TIP3 H2 3524 6.565 4.963 14.168 -0.8472 -0.6121 -1.0592 +16301TIP3 OH2 3525 10.881 9.493 10.791 0.3114 -0.7993 0.1560 +16301TIP3 H1 3526 10.805 9.546 10.765 -0.8802 -1.1212 2.6703 +16301TIP3 H2 3527 10.938 9.494 10.714 -0.5210 2.4885 -0.6036 +16302TIP3 OH2 3528 11.002 2.066 11.997 0.0138 0.1942 1.0968 +16302TIP3 H1 3529 10.957 2.146 11.971 1.3093 0.9251 1.0369 +16302TIP3 H2 3530 10.968 2.047 12.085 -3.1510 -1.3726 -0.3036 +16303TIP3 OH2 3531 0.745 5.620 10.469 -0.0686 -0.1224 -0.3431 +16303TIP3 H1 3532 0.734 5.663 10.384 0.8584 -0.6609 -0.7563 +16303TIP3 H2 3533 0.740 5.527 10.449 1.6938 -0.3109 -0.0868 +16304TIP3 OH2 3534 8.322 8.113 10.582 -0.8244 -0.5279 -0.0761 +16304TIP3 H1 3535 8.236 8.076 10.603 -0.5580 -1.1757 -0.0957 +16304TIP3 H2 3536 8.330 8.189 10.639 -1.9905 0.3540 -1.0565 +16305TIP3 OH2 3537 6.441 3.984 10.253 0.5614 -0.4790 0.3223 +16305TIP3 H1 3538 6.472 3.966 10.164 1.1741 0.4082 0.3558 +16305TIP3 H2 3539 6.384 4.060 10.243 -1.0406 -1.6110 0.3819 +16306TIP3 OH2 3540 9.861 6.200 9.389 -0.5968 0.1205 0.4961 +16306TIP3 H1 3541 9.926 6.207 9.319 0.8536 -4.9945 0.8981 +16306TIP3 H2 3542 9.898 6.249 9.462 -1.1071 3.7138 -1.4288 +16307TIP3 OH2 3543 5.193 11.179 9.543 0.5121 -1.0229 0.2604 +16307TIP3 H1 3544 5.189 11.264 9.586 -0.3120 -1.2749 0.6932 +16307TIP3 H2 3545 5.262 11.132 9.590 -0.8603 -1.5566 1.8205 +16308TIP3 OH2 3546 5.902 9.063 10.134 -0.5727 0.3617 -0.0370 +16308TIP3 H1 3547 5.926 9.140 10.083 0.1031 0.3828 0.3069 +16308TIP3 H2 3548 5.866 9.002 10.070 -0.7752 0.8210 -0.3660 +16309TIP3 OH2 3549 7.335 1.093 9.808 -0.3292 -0.5004 -0.4180 +16309TIP3 H1 3550 7.402 1.084 9.875 0.6149 -0.4687 -1.3257 +16309TIP3 H2 3551 7.252 1.091 9.856 0.3384 0.2724 0.8060 +16310TIP3 OH2 3552 5.381 2.630 11.760 -0.2787 0.3378 -0.4770 +16310TIP3 H1 3553 5.458 2.606 11.710 -0.1099 0.4600 -0.2784 +16310TIP3 H2 3554 5.390 2.584 11.843 -0.0178 0.9717 -0.1448 +16311TIP3 OH2 3555 5.537 7.425 14.522 0.4533 0.7281 0.2421 +16311TIP3 H1 3556 5.597 7.480 14.470 0.4781 -0.5986 -1.2197 +16311TIP3 H2 3557 5.475 7.487 14.560 0.8505 1.8366 -0.8251 +16312TIP3 OH2 3558 9.640 10.131 14.230 0.1256 -0.1894 0.1607 +16312TIP3 H1 3559 9.662 10.224 14.233 3.4209 -0.8792 0.7299 +16312TIP3 H2 3560 9.633 10.105 14.322 -2.1394 -0.3247 0.0239 +16313TIP3 OH2 3561 8.658 10.560 9.248 0.1279 0.3461 -0.7382 +16313TIP3 H1 3562 8.610 10.580 9.328 2.0124 1.0422 0.2760 +16313TIP3 H2 3563 8.705 10.642 9.227 1.1927 -0.4143 -1.4387 +16314TIP3 OH2 3564 7.876 8.409 13.040 -0.3081 -0.5869 0.3439 +16314TIP3 H1 3565 7.938 8.344 13.008 -0.6937 -0.7290 -0.1314 +16314TIP3 H2 3566 7.807 8.358 13.082 0.3010 -0.3910 1.6231 +16315TIP3 OH2 3567 3.151 4.184 8.225 -0.2727 -0.5004 -0.2007 +16315TIP3 H1 3568 3.184 4.265 8.266 -0.2361 0.0442 -1.2789 +16315TIP3 H2 3569 3.067 4.209 8.186 -0.5678 -1.1517 0.0008 +16316TIP3 OH2 3570 3.799 10.697 13.758 -0.3404 -0.0382 -0.3837 +16316TIP3 H1 3571 3.808 10.785 13.793 -0.7172 0.4688 -1.5464 +16316TIP3 H2 3572 3.734 10.655 13.815 -0.7082 0.6686 -0.2835 +16317TIP3 OH2 3573 9.766 7.577 13.806 -0.0623 -0.2734 0.0298 +16317TIP3 H1 3574 9.819 7.647 13.844 -2.3473 2.4106 -1.3563 +16317TIP3 H2 3575 9.796 7.572 13.715 0.7170 -1.8380 0.3379 +16318TIP3 OH2 3576 10.543 3.317 11.232 -0.3949 -0.2923 0.0999 +16318TIP3 H1 3577 10.468 3.377 11.234 1.3643 2.0533 1.8255 +16318TIP3 H2 3578 10.601 3.353 11.164 0.0945 -0.7991 0.2424 +16319TIP3 OH2 3579 0.333 4.675 11.705 0.4841 0.7265 -0.1886 +16319TIP3 H1 3580 0.356 4.605 11.643 -0.1513 0.0864 0.2750 +16319TIP3 H2 3581 0.416 4.700 11.745 0.9212 1.2311 -1.3819 +16320TIP3 OH2 3582 9.152 9.169 13.250 0.0584 0.1649 0.9640 +16320TIP3 H1 3583 9.141 9.078 13.276 -1.8653 0.6089 1.8134 +16320TIP3 H2 3584 9.069 9.192 13.208 2.0187 0.2656 -3.4172 +16321TIP3 OH2 3585 11.173 7.876 8.225 -0.0988 0.3266 -0.0074 +16321TIP3 H1 3586 11.154 7.907 8.137 -1.4036 -1.4553 -0.4113 +16321TIP3 H2 3587 11.109 7.920 8.280 -0.6884 -0.1676 -0.2883 +16322TIP3 OH2 3588 8.340 10.342 14.209 0.1815 0.2700 0.4453 +16322TIP3 H1 3589 8.352 10.388 14.292 -2.0734 -1.1136 1.6477 +16322TIP3 H2 3590 8.326 10.251 14.234 -1.7850 0.0138 -1.3149 +16323TIP3 OH2 3591 1.411 11.070 13.957 0.1516 0.1730 -0.1539 +16323TIP3 H1 3592 1.484 11.131 13.967 -1.0880 1.7502 -0.3252 +16323TIP3 H2 3593 1.413 11.047 13.864 0.6091 -0.0421 -0.0951 +16324TIP3 OH2 3594 8.547 3.104 10.307 -0.2320 0.0229 -0.1725 +16324TIP3 H1 3595 8.557 3.150 10.223 -0.9385 -0.2914 -0.4327 +16324TIP3 H2 3596 8.524 3.014 10.283 -0.1702 -0.1409 0.3602 +16325TIP3 OH2 3597 7.277 9.546 7.782 -1.1598 -0.1678 -0.1479 +16325TIP3 H1 3598 7.229 9.559 7.701 0.0153 0.9352 -0.7064 +16325TIP3 H2 3599 7.222 9.488 7.834 -1.9255 -0.9059 -1.7307 +16326TIP3 OH2 3600 6.532 1.898 8.374 -0.2904 0.3829 -0.2381 +16326TIP3 H1 3601 6.606 1.946 8.336 -0.0766 0.8959 0.7976 +16326TIP3 H2 3602 6.519 1.824 8.314 2.1431 -0.6700 0.3860 +16327TIP3 OH2 3603 4.801 3.823 11.727 -0.1028 0.7247 -0.7666 +16327TIP3 H1 3604 4.857 3.877 11.671 -0.6132 -0.9971 -3.0408 +16327TIP3 H2 3605 4.728 3.799 11.672 -1.1036 -0.3458 0.9464 +16328TIP3 OH2 3606 6.410 8.162 10.329 0.4955 -0.2189 -0.6510 +16328TIP3 H1 3607 6.494 8.116 10.332 0.9427 0.6211 1.1719 +16328TIP3 H2 3608 6.433 8.254 10.319 -0.1216 0.1473 0.9698 +16329TIP3 OH2 3609 9.744 2.169 7.776 0.0283 0.3455 -0.2721 +16329TIP3 H1 3610 9.680 2.190 7.844 -0.7102 -0.9971 -0.5152 +16329TIP3 H2 3611 9.769 2.254 7.740 -2.1016 0.9112 -0.6036 +16330TIP3 OH2 3612 3.412 1.204 14.229 -0.1886 0.0463 0.2167 +16330TIP3 H1 3613 3.319 1.209 14.251 -0.4351 1.1096 -1.0028 +16330TIP3 H2 3614 3.456 1.200 14.314 -1.2563 1.1002 0.8468 +16331TIP3 OH2 3615 8.993 0.466 8.001 0.0727 0.0718 -0.1593 +16331TIP3 H1 3616 8.954 0.415 8.072 2.3327 -0.4121 0.8150 +16331TIP3 H2 3617 9.080 0.491 8.033 0.1815 2.0599 -1.7650 +16332TIP3 OH2 3618 3.190 9.339 7.520 0.1787 -0.0717 0.5492 +16332TIP3 H1 3619 3.254 9.404 7.547 -1.3747 1.4721 0.7180 +16332TIP3 H2 3620 3.169 9.362 7.429 -0.4021 -0.3057 0.6190 +16333TIP3 OH2 3621 6.599 10.741 8.454 0.2677 0.7736 0.0113 +16333TIP3 H1 3622 6.667 10.680 8.482 0.4503 1.7240 1.7892 +16333TIP3 H2 3623 6.646 10.822 8.434 -0.1804 0.9806 -0.2214 +16334TIP3 OH2 3624 0.789 6.369 8.898 -0.0914 -0.6129 -0.2536 +16334TIP3 H1 3625 0.728 6.440 8.878 -0.3131 -0.9032 -0.6228 +16334TIP3 H2 3626 0.752 6.292 8.854 1.3343 -0.4745 -1.8034 +16335TIP3 OH2 3627 2.066 1.875 15.144 0.1056 0.3989 0.2816 +16335TIP3 H1 3628 1.978 1.875 15.180 -0.4468 -0.5522 -1.0310 +16335TIP3 H2 3629 2.065 1.809 15.074 2.0445 -0.1820 0.7129 +16336TIP3 OH2 3630 11.171 0.825 11.698 0.0887 -0.0406 0.5129 +16336TIP3 H1 3631 11.250 0.792 11.740 2.2058 1.6625 -1.8766 +16336TIP3 H2 3632 11.142 0.897 11.754 -0.4281 -1.2573 1.8986 +16337TIP3 OH2 3633 3.220 5.697 11.226 -0.4504 -0.2852 -0.2201 +16337TIP3 H1 3634 3.173 5.685 11.309 0.3934 -1.0039 0.1819 +16337TIP3 H2 3635 3.157 5.672 11.159 -0.5624 -1.5470 0.3220 +16338TIP3 OH2 3636 5.620 10.313 12.256 0.4645 -0.6644 -0.2425 +16338TIP3 H1 3637 5.601 10.403 12.229 -2.2314 -0.8611 0.7742 +16338TIP3 H2 3638 5.649 10.320 12.347 0.0930 -0.8462 -0.1108 +16339TIP3 OH2 3639 2.756 9.658 11.770 -0.2340 0.2422 0.1379 +16339TIP3 H1 3640 2.758 9.731 11.832 1.6610 -0.2708 0.7595 +16339TIP3 H2 3641 2.848 9.643 11.748 -0.6111 -1.6166 -0.3637 +16340TIP3 OH2 3642 11.011 6.542 13.171 0.0505 0.2515 -0.3607 +16340TIP3 H1 3643 11.023 6.478 13.100 0.6945 0.4258 -0.4111 +16340TIP3 H2 3644 10.963 6.494 13.239 -0.9940 0.2098 -1.0944 +16341TIP3 OH2 3645 0.832 2.752 10.319 -0.3931 0.5176 0.1162 +16341TIP3 H1 3646 0.762 2.709 10.269 0.9499 1.1171 -2.4536 +16341TIP3 H2 3647 0.793 2.834 10.349 -0.9921 0.5696 -0.7704 +16342TIP3 OH2 3648 9.422 7.062 9.988 0.2613 -0.0962 0.1090 +16342TIP3 H1 3649 9.403 7.118 10.063 -1.4023 -0.7197 0.1925 +16342TIP3 H2 3650 9.428 7.122 9.914 -0.0360 0.3302 0.4282 +16343TIP3 OH2 3651 3.914 0.369 13.261 0.0854 -0.2510 -0.0442 +16343TIP3 H1 3652 3.834 0.371 13.209 -0.0981 0.6411 0.2436 +16343TIP3 H2 3653 3.980 0.332 13.202 0.2386 2.0511 -1.4830 +16344TIP3 OH2 3654 10.491 6.571 12.007 0.5191 -0.4420 -0.0073 +16344TIP3 H1 3655 10.507 6.662 11.979 -1.3867 -0.2089 -0.4557 +16344TIP3 H2 3656 10.470 6.578 12.100 -0.7006 -0.2571 -0.2777 +16345TIP3 OH2 3657 0.857 0.758 12.714 -0.2457 -0.0993 0.3050 +16345TIP3 H1 3658 0.803 0.682 12.692 -1.0274 0.6783 -0.5567 +16345TIP3 H2 3659 0.813 0.831 12.671 0.8243 0.7489 0.6251 +16346TIP3 OH2 3660 11.115 1.939 13.761 -0.1047 -0.1545 -0.2060 +16346TIP3 H1 3661 11.152 1.984 13.837 -0.2639 -1.0573 0.4258 +16346TIP3 H2 3662 11.042 1.993 13.733 0.0211 0.2378 0.2212 +16347TIP3 OH2 3663 4.947 1.953 9.853 -0.1258 0.2633 0.1421 +16347TIP3 H1 3664 4.963 2.047 9.840 -1.7831 0.3625 -1.5893 +16347TIP3 H2 3665 4.876 1.949 9.916 -1.1342 0.2572 -0.9693 +16348TIP3 OH2 3666 7.492 1.177 8.890 -0.8470 0.0302 0.2933 +16348TIP3 H1 3667 7.420 1.175 8.954 0.1639 -1.0802 1.4514 +16348TIP3 H2 3668 7.479 1.098 8.837 -1.4280 0.7205 -0.6306 +16349TIP3 OH2 3669 9.128 7.500 12.891 -0.5546 0.4722 0.1839 +16349TIP3 H1 3670 9.208 7.550 12.905 0.4445 -0.2508 -2.3099 +16349TIP3 H2 3671 9.072 7.557 12.839 -1.0308 0.3925 0.5976 +16350TIP3 OH2 3672 6.383 6.092 12.089 0.3285 0.2627 -0.2772 +16350TIP3 H1 3673 6.448 6.051 12.032 -0.3143 -2.6586 0.9394 +16350TIP3 H2 3674 6.299 6.060 12.055 -0.1278 -0.4659 1.4485 +16351TIP3 OH2 3675 11.257 0.002 15.167 -0.4730 -0.2880 0.0952 +16351TIP3 H1 3676 11.292 -0.044 15.244 -0.4088 0.0877 0.2901 +16351TIP3 H2 3677 11.260 0.094 15.190 -2.3894 -0.2674 0.4829 +16352TIP3 OH2 3678 4.886 8.704 10.008 -0.2238 -0.1993 0.4217 +16352TIP3 H1 3679 4.879 8.740 9.920 -0.8501 1.1489 0.9878 +16352TIP3 H2 3680 4.816 8.747 10.057 0.8134 -0.0593 1.8422 +16353TIP3 OH2 3681 1.025 0.649 13.482 -0.0222 0.0205 -0.0393 +16353TIP3 H1 3682 0.971 0.652 13.562 -1.1858 0.8463 -0.8154 +16353TIP3 H2 3683 0.985 0.581 13.428 0.7951 -0.5736 0.0908 +16354TIP3 OH2 3684 2.439 9.195 8.406 0.0512 -0.0979 0.1048 +16354TIP3 H1 3685 2.455 9.210 8.313 -1.0579 1.9908 0.1718 +16354TIP3 H2 3686 2.354 9.151 8.408 -0.5139 0.9612 0.1340 +16355TIP3 OH2 3687 4.188 10.898 9.847 -0.1612 -0.6301 0.2412 +16355TIP3 H1 3688 4.158 10.897 9.756 0.5625 -0.1102 -0.0129 +16355TIP3 H2 3689 4.217 10.808 9.863 2.0368 -0.1767 -0.8617 +16356TIP3 OH2 3690 10.656 7.952 9.982 0.3772 0.0993 0.1371 +16356TIP3 H1 3691 10.604 7.874 9.965 -2.1954 1.4320 1.4054 +16356TIP3 H2 3692 10.601 8.025 9.953 2.1822 1.5538 0.1327 +16357TIP3 OH2 3693 3.530 8.769 15.046 -0.1517 -0.4532 -0.3290 +16357TIP3 H1 3694 3.623 8.785 15.059 -0.0136 -0.1949 -1.4899 +16357TIP3 H2 3695 3.486 8.836 15.099 0.2743 -1.3380 1.2096 +16358TIP3 OH2 3696 9.991 7.422 9.407 0.0502 -0.1951 0.3682 +16358TIP3 H1 3697 10.032 7.339 9.383 1.4178 0.3491 0.7164 +16358TIP3 H2 3698 9.907 7.397 9.446 -0.7114 -1.2656 -1.8138 +16359TIP3 OH2 3699 5.355 8.195 9.873 0.3119 0.3543 -0.0947 +16359TIP3 H1 3700 5.297 8.132 9.916 -2.9710 0.6529 -3.5197 +16359TIP3 H2 3701 5.311 8.279 9.885 0.6068 0.7867 -1.8212 +16360TIP3 OH2 3702 3.451 8.077 12.041 -0.4309 0.2144 0.4352 +16360TIP3 H1 3703 3.444 8.021 11.964 -1.8353 -0.0757 0.7532 +16360TIP3 H2 3704 3.365 8.116 12.051 -0.2276 0.3742 1.7570 +16361TIP3 OH2 3705 4.794 7.712 11.732 0.2030 -0.0104 0.2295 +16361TIP3 H1 3706 4.719 7.730 11.789 1.8079 -2.1926 3.2674 +16361TIP3 H2 3707 4.863 7.769 11.764 0.7806 -0.3497 -0.3876 +16362TIP3 OH2 3708 2.535 4.645 8.517 0.0117 -0.1594 -0.0393 +16362TIP3 H1 3709 2.470 4.716 8.522 0.2177 0.0198 0.1337 +16362TIP3 H2 3710 2.575 4.643 8.604 2.0162 1.4262 -0.8330 +16363TIP3 OH2 3711 9.544 5.864 8.183 -0.0252 -0.1047 -0.1862 +16363TIP3 H1 3712 9.486 5.919 8.234 -0.0758 -0.1267 -0.2197 +16363TIP3 H2 3713 9.630 5.876 8.223 -0.0531 -0.0751 -0.1353 +16364TIP3 OH2 3714 6.003 3.994 7.561 0.4453 0.3590 0.1776 +16364TIP3 H1 3715 5.923 4.009 7.512 0.0409 1.4927 1.1451 +16364TIP3 H2 3716 6.032 3.907 7.533 -0.6151 0.3140 -0.8591 +16365TIP3 OH2 3717 3.725 4.724 12.600 0.0965 0.1332 0.3234 +16365TIP3 H1 3718 3.716 4.648 12.657 -0.1841 0.5591 0.8486 +16365TIP3 H2 3719 3.703 4.799 12.655 1.9350 0.7683 0.2475 +16366TIP3 OH2 3720 6.842 3.165 11.620 0.1706 -0.5854 0.2490 +16366TIP3 H1 3721 6.900 3.155 11.544 1.3863 -1.0990 1.2053 +16366TIP3 H2 3722 6.883 3.234 11.672 -0.5371 -0.3858 0.5560 +16367TIP3 OH2 3723 8.595 8.306 8.491 0.1507 0.2690 0.1202 +16367TIP3 H1 3724 8.553 8.383 8.451 0.4400 0.7189 0.6649 +16367TIP3 H2 3725 8.670 8.342 8.539 1.3389 -0.5528 -1.0530 +16368TIP3 OH2 3726 10.755 5.381 13.143 -0.0572 -0.1604 -0.5302 +16368TIP3 H1 3727 10.736 5.380 13.237 -1.4594 1.2330 -0.7677 +16368TIP3 H2 3728 10.691 5.320 13.105 0.7161 -0.9674 -0.5663 +16369TIP3 OH2 3729 8.379 10.103 13.841 0.4400 0.6800 0.0847 +16369TIP3 H1 3730 8.300 10.155 13.853 0.4040 1.3842 -2.5604 +16369TIP3 H2 3731 8.348 10.014 13.824 0.3708 0.4077 1.5161 +16370TIP3 OH2 3732 1.261 4.484 12.583 0.0828 -0.6947 0.6169 +16370TIP3 H1 3733 1.306 4.534 12.515 1.3160 -0.8403 1.2795 +16370TIP3 H2 3734 1.223 4.409 12.536 -0.9741 0.3405 -0.2283 +16371TIP3 OH2 3735 3.909 10.374 14.849 -0.7349 -0.6647 -0.1795 +16371TIP3 H1 3736 3.839 10.393 14.911 -0.4127 -2.7679 0.9271 +16371TIP3 H2 3737 3.989 10.406 14.893 -0.7907 0.3142 -0.7549 +16372TIP3 OH2 3738 1.785 9.841 10.853 0.1691 0.3489 0.0717 +16372TIP3 H1 3739 1.872 9.802 10.859 0.7700 1.7308 0.9073 +16372TIP3 H2 3740 1.791 9.921 10.905 -2.1318 -0.4041 1.6410 +16373TIP3 OH2 3741 5.199 3.884 14.064 0.2429 0.7807 -0.2834 +16373TIP3 H1 3742 5.143 3.961 14.071 -1.0945 -0.1812 -0.0940 +16373TIP3 H2 3743 5.191 3.856 13.973 1.3711 1.3144 -0.5666 +16374TIP3 OH2 3744 0.485 4.972 13.563 -0.4420 -0.6530 -0.3488 +16374TIP3 H1 3745 0.403 4.932 13.594 -1.3244 1.5628 0.3375 +16374TIP3 H2 3746 0.457 5.051 13.517 1.3424 0.4309 0.3570 +16375TIP3 OH2 3747 3.044 0.218 13.324 -0.2168 -0.3796 -0.2086 +16375TIP3 H1 3748 3.055 0.305 13.285 -1.3908 -0.3404 -0.4999 +16375TIP3 H2 3749 3.072 0.229 13.415 -0.4205 0.3384 -0.2251 +16376TIP3 OH2 3750 6.718 10.484 12.582 0.2185 0.0829 0.2456 +16376TIP3 H1 3751 6.648 10.543 12.609 0.3430 0.3717 -0.0602 +16376TIP3 H2 3752 6.737 10.509 12.492 0.2944 -0.4028 0.1231 +16377TIP3 OH2 3753 6.029 8.439 11.501 -0.4172 -0.8542 0.4799 +16377TIP3 H1 3754 5.971 8.412 11.429 -0.1365 0.6952 -0.3717 +16377TIP3 H2 3755 6.081 8.511 11.464 -0.9808 0.7098 2.5210 +16378TIP3 OH2 3756 2.000 6.530 9.449 -0.6270 -0.4622 0.2131 +16378TIP3 H1 3757 1.935 6.495 9.388 0.9426 -1.3664 -1.0020 +16378TIP3 H2 3758 2.067 6.462 9.456 0.6875 0.8088 0.6780 +16379TIP3 OH2 3759 1.236 0.719 10.541 -0.5030 0.4743 -0.7870 +16379TIP3 H1 3760 1.288 0.789 10.501 0.9495 0.5610 1.1367 +16379TIP3 H2 3761 1.273 0.638 10.504 -0.2167 0.6020 -0.7832 +16380TIP3 OH2 3762 8.262 2.805 14.581 0.2719 -0.0587 0.2052 +16380TIP3 H1 3763 8.314 2.728 14.561 -0.2932 -0.5266 0.5018 +16380TIP3 H2 3764 8.306 2.845 14.657 0.7132 0.0601 -0.1117 +16381TIP3 OH2 3765 0.622 0.158 12.860 0.2346 -0.4211 0.5206 +16381TIP3 H1 3766 0.700 0.111 12.830 0.4597 1.3446 -2.0160 +16381TIP3 H2 3767 0.595 0.209 12.783 -1.2902 1.8168 2.4323 +16382TIP3 OH2 3768 2.097 3.501 12.106 -0.0659 -0.1464 -0.7569 +16382TIP3 H1 3769 2.046 3.568 12.152 -0.0433 -0.9605 0.5334 +16382TIP3 H2 3770 2.169 3.481 12.166 -0.3627 -1.6789 -0.8589 +16383TIP3 OH2 3771 1.758 10.934 12.313 0.4715 -0.1420 -0.1326 +16383TIP3 H1 3772 1.722 11.018 12.343 2.4696 0.8488 -0.3281 +16383TIP3 H2 3773 1.768 10.882 12.392 0.1696 0.2069 0.1350 +16384TIP3 OH2 3774 4.592 3.671 8.927 -0.2906 -0.0201 0.4026 +16384TIP3 H1 3775 4.561 3.738 8.866 0.9533 -0.7973 -1.1723 +16384TIP3 H2 3776 4.614 3.596 8.871 2.9276 -0.0555 1.4804 +16385TIP3 OH2 3777 5.354 8.729 9.429 -1.1819 -0.2760 -0.6004 +16385TIP3 H1 3778 5.289 8.758 9.364 -1.3265 -0.3812 -0.5021 +16385TIP3 H2 3779 5.317 8.649 9.466 -1.1687 -0.1399 -0.2874 +16386TIP3 OH2 3780 1.530 4.704 11.180 -0.3179 0.0014 -0.2018 +16386TIP3 H1 3781 1.592 4.707 11.253 0.5540 0.6105 -0.9549 +16386TIP3 H2 3782 1.453 4.753 11.212 0.9313 2.2790 -0.4548 +16387TIP3 OH2 3783 8.335 10.361 11.063 0.3792 -0.8925 -0.1250 +16387TIP3 H1 3784 8.428 10.384 11.067 -0.2377 1.7469 0.6853 +16387TIP3 H2 3785 8.308 10.351 11.154 -0.6348 0.7791 -0.2094 +16388TIP3 OH2 3786 1.607 11.490 10.917 0.0928 -0.1723 -1.2564 +16388TIP3 H1 3787 1.612 11.429 10.991 0.6155 0.8461 -0.4201 +16388TIP3 H2 3788 1.519 11.526 10.921 -0.3261 -1.0872 -1.9471 +16389TIP3 OH2 3789 10.502 8.755 9.691 -0.1700 -0.2866 0.3750 +16389TIP3 H1 3790 10.501 8.721 9.781 0.9680 -0.1335 0.4521 +16389TIP3 H2 3791 10.474 8.846 9.700 -0.3868 -0.3643 0.5238 +16390TIP3 OH2 3792 8.624 8.393 9.155 0.1141 -0.3484 0.2301 +16390TIP3 H1 3793 8.649 8.427 9.069 -0.6290 0.4776 0.3280 +16390TIP3 H2 3794 8.685 8.321 9.171 2.1371 1.2565 0.2500 +16391TIP3 OH2 3795 4.531 6.985 13.195 -0.0132 -0.2493 -0.2182 +16391TIP3 H1 3796 4.445 6.953 13.165 -0.1151 -0.0819 -0.1044 +16391TIP3 H2 3797 4.589 6.971 13.120 0.2983 -2.1165 0.3252 +16392TIP3 OH2 3798 7.469 2.044 11.857 -0.7247 0.2844 0.4090 +16392TIP3 H1 3799 7.393 1.991 11.835 -1.8677 1.4702 1.3574 +16392TIP3 H2 3800 7.498 2.010 11.942 1.5664 -1.9793 -1.1018 +16393TIP3 OH2 3801 1.989 1.026 11.496 -0.3134 -0.1106 0.5382 +16393TIP3 H1 3802 1.926 1.001 11.563 -0.2255 -1.1133 0.2697 +16393TIP3 H2 3803 1.962 0.978 11.418 0.6256 -0.3624 0.3516 +16394TIP3 OH2 3804 1.927 5.895 9.687 -0.4389 -0.1546 -0.2841 +16394TIP3 H1 3805 1.917 5.932 9.600 1.1393 -0.0695 -0.4625 +16394TIP3 H2 3806 1.899 5.804 9.678 -0.2770 -0.1489 -0.8755 +16395TIP3 OH2 3807 1.717 3.225 13.580 0.3307 0.2643 -0.3584 +16395TIP3 H1 3808 1.802 3.265 13.560 -0.5732 1.1495 -2.7551 +16395TIP3 H2 3809 1.662 3.299 13.608 -0.1354 -0.0022 -0.5576 +16396TIP3 OH2 3810 4.336 7.330 13.951 -0.2007 0.1198 -0.0506 +16396TIP3 H1 3811 4.365 7.264 14.015 0.6153 0.8296 0.3306 +16396TIP3 H2 3812 4.416 7.356 13.905 -0.5632 0.6219 -0.4105 +16397TIP3 OH2 3813 4.047 11.362 9.370 -0.1003 0.4372 0.3647 +16397TIP3 H1 3814 4.037 11.433 9.433 -1.8753 0.8037 -0.2843 +16397TIP3 H2 3815 4.071 11.406 9.288 0.5739 0.1062 0.3740 +16398TIP3 OH2 3816 2.422 7.256 10.631 -1.1201 -0.1242 0.2321 +16398TIP3 H1 3817 2.486 7.238 10.701 -0.1503 -1.8679 -0.9943 +16398TIP3 H2 3818 2.360 7.183 10.636 -2.8023 1.2952 1.0886 +16399TIP3 OH2 3819 10.668 3.199 10.161 -0.4767 -0.3010 0.3028 +16399TIP3 H1 3820 10.628 3.113 10.166 -1.1024 0.0132 0.8257 +16399TIP3 H2 3821 10.696 3.208 10.070 1.4198 -1.8584 0.6739 +16400TIP3 OH2 3822 1.750 1.443 10.043 0.3077 -0.2856 -0.1773 +16400TIP3 H1 3823 1.699 1.521 10.063 -0.7701 -1.3063 1.2575 +16400TIP3 H2 3824 1.816 1.440 10.112 -0.2705 -1.1486 0.3513 +16401TIP3 OH2 3825 6.341 8.209 12.848 0.1448 -0.6602 0.6742 +16401TIP3 H1 3826 6.298 8.230 12.931 -1.0258 2.7916 -0.6017 +16401TIP3 H2 3827 6.403 8.281 12.835 -0.0520 -0.8222 -1.6085 +16402TIP3 OH2 3828 2.389 7.518 9.245 0.2680 -0.4006 -0.0234 +16402TIP3 H1 3829 2.344 7.438 9.270 -0.9468 0.6250 1.2538 +16402TIP3 H2 3830 2.421 7.501 9.157 -0.7096 -1.9722 -0.1149 +16403TIP3 OH2 3831 5.706 7.944 7.410 0.3262 -0.5325 -0.3006 +16403TIP3 H1 3832 5.742 7.983 7.330 -0.6775 -0.2178 -0.6276 +16403TIP3 H2 3833 5.669 8.019 7.458 0.6524 -0.7600 0.3124 +16404TIP3 OH2 3834 0.884 7.008 10.744 -0.1714 -0.8545 -0.7881 +16404TIP3 H1 3835 0.828 7.071 10.790 0.1323 1.2608 -3.1247 +16404TIP3 H2 3836 0.822 6.952 10.696 -0.4413 1.2542 -3.0805 +16405TIP3 OH2 3837 2.291 7.129 8.343 0.1943 -0.2388 -0.2200 +16405TIP3 H1 3838 2.372 7.094 8.304 -0.3415 -0.1990 -1.4198 +16405TIP3 H2 3839 2.239 7.157 8.268 -1.6025 -1.6802 0.3956 +16406TIP3 OH2 3840 4.502 3.689 9.189 0.3312 0.5170 0.1758 +16406TIP3 H1 3841 4.543 3.689 9.103 -1.6568 -1.7530 -0.8677 +16406TIP3 H2 3842 4.434 3.756 9.184 -0.3371 -0.1839 -0.3521 +16407TIP3 OH2 3843 1.484 4.807 8.839 0.3282 0.3815 0.1426 +16407TIP3 H1 3844 1.573 4.835 8.819 0.5686 0.1233 0.8375 +16407TIP3 H2 3845 1.465 4.739 8.775 -0.0889 1.7526 -1.2705 +16408TIP3 OH2 3846 4.722 2.918 12.816 0.1065 0.1653 0.0962 +16408TIP3 H1 3847 4.724 2.829 12.780 -1.5133 -0.0915 0.5874 +16408TIP3 H2 3848 4.812 2.950 12.806 0.3081 -0.8719 -1.6991 +16409TIP3 OH2 3849 5.605 8.184 10.468 -0.1704 0.2459 0.7569 +16409TIP3 H1 3850 5.559 8.103 10.444 0.5238 0.4161 -1.3718 +16409TIP3 H2 3851 5.696 8.157 10.479 -0.0832 0.5861 0.8726 +16410TIP3 OH2 3852 9.732 0.532 10.928 0.4295 0.0908 -0.2130 +16410TIP3 H1 3853 9.745 0.589 10.852 4.2593 -0.7905 -0.4138 +16410TIP3 H2 3854 9.737 0.443 10.892 3.5950 -0.3646 1.0332 +16411TIP3 OH2 3855 3.494 8.231 8.356 0.1904 0.6045 -0.3333 +16411TIP3 H1 3856 3.589 8.218 8.352 0.2642 1.3065 -1.1542 +16411TIP3 H2 3857 3.459 8.161 8.301 0.0304 -1.2709 1.9834 +16412TIP3 OH2 3858 3.503 4.504 13.348 -0.2442 0.0708 -0.2613 +16412TIP3 H1 3859 3.491 4.501 13.443 0.7012 0.3286 -0.1280 +16412TIP3 H2 3860 3.415 4.516 13.313 -0.6269 -0.2324 0.5697 +16413TIP3 OH2 3861 10.366 9.708 14.383 0.0072 -0.0030 0.3758 +16413TIP3 H1 3862 10.298 9.759 14.338 0.2271 -0.7220 -0.8062 +16413TIP3 H2 3863 10.440 9.708 14.323 -0.2108 -2.2569 0.0069 +16414TIP3 OH2 3864 0.464 1.129 13.506 0.4913 0.0040 0.2259 +16414TIP3 H1 3865 0.388 1.074 13.525 0.6372 -0.5877 -0.8145 +16414TIP3 H2 3866 0.520 1.120 13.583 0.1945 -0.7790 0.3586 +16415TIP3 OH2 3867 8.244 1.003 14.447 -0.0617 0.3107 0.1328 +16415TIP3 H1 3868 8.312 1.069 14.453 1.1049 -0.9192 0.7949 +16415TIP3 H2 3869 8.264 0.941 14.516 -0.3258 -1.4586 -1.3120 +16416TIP3 OH2 3870 4.942 6.040 13.982 0.1194 0.0213 0.1268 +16416TIP3 H1 3871 4.935 5.955 13.938 0.6623 0.3425 -0.6157 +16416TIP3 H2 3872 4.944 6.104 13.910 -1.1712 0.7360 0.7040 +16417TIP3 OH2 3873 7.215 6.476 12.599 0.3022 -0.0733 -0.5360 +16417TIP3 H1 3874 7.243 6.566 12.583 0.1919 -0.1113 -0.9621 +16417TIP3 H2 3875 7.289 6.422 12.573 0.8323 -0.0586 0.8897 +16418TIP3 OH2 3876 8.086 8.810 13.293 -0.0241 -0.0361 -0.2445 +16418TIP3 H1 3877 8.152 8.824 13.361 0.1255 0.3592 -0.4681 +16418TIP3 H2 3878 8.114 8.730 13.248 0.2825 0.1124 -0.3170 +16419TIP3 OH2 3879 7.129 4.327 9.883 -0.8854 0.0258 0.1226 +16419TIP3 H1 3880 7.121 4.236 9.912 -0.5124 0.0929 0.4427 +16419TIP3 H2 3881 7.090 4.328 9.796 -0.7133 -0.4818 0.0379 +16420TIP3 OH2 3882 7.837 8.367 14.001 -0.0027 0.4316 -0.0456 +16420TIP3 H1 3883 7.894 8.383 13.926 -0.1313 0.8655 -0.0531 +16420TIP3 H2 3884 7.897 8.361 14.076 0.4163 -2.6144 -0.4829 +16421TIP3 OH2 3885 2.170 0.738 7.911 -0.5227 -0.1499 -0.0110 +16421TIP3 H1 3886 2.194 0.684 7.835 -1.4810 -0.6717 0.0357 +16421TIP3 H2 3887 2.074 0.737 7.912 -0.5519 1.1084 0.3275 +16422TIP3 OH2 3888 6.788 3.778 8.677 0.2560 0.5605 -0.1780 +16422TIP3 H1 3889 6.815 3.689 8.698 0.2234 0.3141 -1.1371 +16422TIP3 H2 3890 6.711 3.794 8.732 0.3115 0.0339 0.0567 +16423TIP3 OH2 3891 10.734 1.004 8.598 0.0273 0.2610 -0.6126 +16423TIP3 H1 3892 10.743 0.967 8.686 -3.6607 1.7437 0.5720 +16423TIP3 H2 3893 10.714 0.929 8.542 -0.3258 -0.3993 0.3593 +16424TIP3 OH2 3894 5.565 0.517 10.716 -0.1973 0.2905 -0.9990 +16424TIP3 H1 3895 5.564 0.574 10.639 -0.0392 0.6836 -0.7163 +16424TIP3 H2 3896 5.650 0.472 10.712 1.3058 2.7348 0.6550 +16425TIP3 OH2 3897 4.620 8.888 9.553 0.5579 0.7189 -0.1605 +16425TIP3 H1 3898 4.705 8.921 9.525 0.4134 1.3814 0.1459 +16425TIP3 H2 3899 4.582 8.850 9.474 0.6435 1.5124 -0.5988 +16426TIP3 OH2 3900 2.103 1.016 9.726 0.6831 -0.0549 -0.9472 +16426TIP3 H1 3901 2.136 0.927 9.739 -0.4562 -0.4182 -0.4168 +16426TIP3 H2 3902 2.024 1.005 9.674 -0.2259 0.5036 0.2773 +16427TIP3 OH2 3903 7.675 7.978 10.813 0.2550 -0.4001 0.3782 +16427TIP3 H1 3904 7.628 7.999 10.893 -0.0124 0.0872 0.0959 +16427TIP3 H2 3905 7.694 7.884 10.820 0.4251 -0.3159 1.1064 +16428TIP3 OH2 3906 2.782 6.673 7.931 -0.5615 0.0473 -0.1225 +16428TIP3 H1 3907 2.876 6.682 7.921 -0.6630 2.2263 0.4547 +16428TIP3 H2 3908 2.746 6.705 7.848 -0.8134 -1.0543 -0.4571 +16429TIP3 OH2 3909 1.627 11.390 14.166 0.9780 0.2546 -0.1425 +16429TIP3 H1 3910 1.570 11.460 14.134 -0.7223 -1.5591 -1.3622 +16429TIP3 H2 3911 1.633 11.405 14.260 -1.9516 0.3272 0.1374 +16430TIP3 OH2 3912 9.443 3.398 12.007 0.0129 0.1146 -0.0643 +16430TIP3 H1 3913 9.456 3.485 12.046 1.4769 -0.5284 0.9788 +16430TIP3 H2 3914 9.413 3.344 12.080 -0.6053 -0.3423 -0.6461 +16431TIP3 OH2 3915 8.382 8.244 12.995 0.1743 -0.4684 -0.0603 +16431TIP3 H1 3916 8.439 8.171 12.972 1.0089 0.4240 -0.9442 +16431TIP3 H2 3917 8.410 8.270 13.083 1.3857 0.1653 -0.6092 +16432TIP3 OH2 3918 10.016 10.025 12.916 -0.0229 -0.0486 0.4128 +16432TIP3 H1 3919 10.006 9.952 12.855 0.9714 0.6659 -0.6398 +16432TIP3 H2 3920 10.096 10.006 12.964 1.1138 1.0506 -0.9425 +16433TIP3 OH2 3921 0.029 10.988 11.182 0.2188 -0.4517 0.4290 +16433TIP3 H1 3922 0.054 10.907 11.225 1.0400 -0.8515 -0.7453 +16433TIP3 H2 3923 0.111 11.036 11.169 -0.2490 0.5730 1.0855 +16434TIP3 OH2 3924 9.536 5.422 8.786 -0.2303 -0.7749 -0.0832 +16434TIP3 H1 3925 9.615 5.473 8.773 0.6539 -1.7443 1.1874 +16434TIP3 H2 3926 9.482 5.475 8.845 0.3945 -0.9931 0.7042 +16435TIP3 OH2 3927 6.933 0.446 7.427 -0.6790 0.0171 0.2863 +16435TIP3 H1 3928 6.960 0.538 7.425 0.0048 -0.1806 -0.4951 +16435TIP3 H2 3929 6.970 0.412 7.508 0.4379 0.0550 -0.1875 +16436TIP3 OH2 3930 0.201 9.490 8.360 -0.2900 0.3729 -0.4478 +16436TIP3 H1 3931 0.257 9.452 8.293 0.9003 1.2278 0.0284 +16436TIP3 H2 3932 0.132 9.535 8.311 -0.1616 -0.0769 -1.0546 +16437TIP3 OH2 3933 3.459 4.717 8.311 0.0756 0.0010 -0.5024 +16437TIP3 H1 3934 3.428 4.788 8.256 -0.1991 1.9664 2.0241 +16437TIP3 H2 3935 3.469 4.756 8.398 2.5422 -2.3847 0.4256 +16438TIP3 OH2 3936 1.309 1.374 13.122 -0.5091 -0.0914 0.5716 +16438TIP3 H1 3937 1.258 1.352 13.045 1.7568 -1.6456 -0.6117 +16438TIP3 H2 3938 1.268 1.325 13.194 -2.7987 1.5773 0.5175 +16439TIP3 OH2 3939 1.410 0.326 10.856 0.7468 0.1293 -0.3318 +16439TIP3 H1 3940 1.405 0.421 10.851 1.2001 0.3159 1.6461 +16439TIP3 H2 3941 1.466 0.300 10.783 1.7933 1.5192 -0.0654 +16440TIP3 OH2 3942 1.771 8.272 9.654 -0.1199 -0.1331 -0.6657 +16440TIP3 H1 3943 1.831 8.316 9.714 -1.5393 0.6017 0.2792 +16440TIP3 H2 3944 1.791 8.308 9.568 1.8573 -1.0991 -0.6509 +16441TIP3 OH2 3945 5.802 9.955 9.976 -0.2746 -0.1784 -0.6691 +16441TIP3 H1 3946 5.772 10.046 9.973 -2.8077 -0.9288 -2.7071 +16441TIP3 H2 3947 5.824 9.935 9.885 -1.0827 -1.9537 -0.5084 +16442TIP3 OH2 3948 4.742 0.152 10.088 0.2416 -0.9648 0.3676 +16442TIP3 H1 3949 4.813 0.150 10.024 1.7199 -0.9575 1.9543 +16442TIP3 H2 3950 4.752 0.236 10.134 0.4509 -1.8103 1.9316 +16443TIP3 OH2 3951 7.988 3.037 11.077 -0.2158 0.7324 0.1289 +16443TIP3 H1 3952 7.929 3.091 11.026 0.0221 1.0680 0.2073 +16443TIP3 H2 3953 8.007 3.089 11.155 -2.0233 -0.4926 1.4832 +16444TIP3 OH2 3954 8.309 9.482 13.179 0.1779 0.2494 0.5712 +16444TIP3 H1 3955 8.240 9.446 13.123 -0.9505 0.7734 1.5831 +16444TIP3 H2 3956 8.357 9.542 13.123 0.7426 -1.1927 -0.5506 +16445TIP3 OH2 3957 2.403 8.558 9.673 -0.0826 0.3140 0.4869 +16445TIP3 H1 3958 2.470 8.577 9.607 -0.8827 -0.6764 -0.6546 +16445TIP3 H2 3959 2.333 8.515 9.624 -0.4392 -1.0285 2.1064 +16446TIP3 OH2 3960 1.393 10.020 11.702 0.4799 0.4279 0.3432 +16446TIP3 H1 3961 1.482 10.025 11.668 0.3495 -1.8182 -0.4576 +16446TIP3 H2 3962 1.373 9.927 11.704 -2.3660 0.9203 -0.8172 +16447TIP3 OH2 3963 0.605 6.375 21.479 0.4334 -0.1218 0.1626 +16447TIP3 H1 3964 0.544 6.448 21.493 1.1514 0.2487 1.4499 +16447TIP3 H2 3965 0.558 6.298 21.511 0.1121 -0.0550 -0.1394 +16448TIP3 OH2 3966 11.008 10.578 14.115 0.3528 0.0222 -0.2104 +16448TIP3 H1 3967 11.072 10.525 14.068 0.5599 0.3324 -0.2813 +16448TIP3 H2 3968 10.985 10.648 14.054 1.9625 1.4867 0.7487 +16449TIP3 OH2 3969 11.248 1.759 10.387 0.3544 0.7198 0.4040 +16449TIP3 H1 3970 11.212 1.831 10.335 -0.6264 -0.5109 -0.6640 +16449TIP3 H2 3971 11.198 1.761 10.468 -0.2631 0.7241 0.0313 +16450TIP3 OH2 3972 8.811 4.396 8.205 -0.1741 -0.2718 -0.4288 +16450TIP3 H1 3973 8.746 4.343 8.158 0.0231 -0.9213 0.0123 +16450TIP3 H2 3974 8.781 4.486 8.194 -1.0773 -0.5478 -0.3490 +16451TIP3 OH2 3975 7.795 10.713 15.138 0.2256 -0.4354 -0.0039 +16451TIP3 H1 3976 7.731 10.651 15.173 0.3618 -0.9582 -0.6459 +16451TIP3 H2 3977 7.752 10.798 15.142 -1.7621 -1.1417 -3.2221 +16452TIP3 OH2 3978 10.866 6.781 14.628 -0.3343 -0.7601 0.8736 +16452TIP3 H1 3979 10.806 6.756 14.698 1.9475 -0.1995 3.2276 +16452TIP3 H2 3980 10.949 6.740 14.653 0.4080 -1.1526 -1.9770 +16453TIP3 OH2 3981 4.578 0.697 2.825 -0.0481 0.2950 0.7266 +16453TIP3 H1 3982 4.592 0.723 2.916 0.3329 -1.5042 1.2097 +16453TIP3 H2 3983 4.496 0.648 2.826 -0.3193 0.7060 -0.0183 +16454TIP3 OH2 3984 0.249 9.173 8.785 0.2872 0.8521 -0.0442 +16454TIP3 H1 3985 0.202 9.211 8.711 0.2446 0.6093 -0.1440 +16454TIP3 H2 3986 0.339 9.202 8.774 0.0032 2.0160 0.6152 +16455TIP3 OH2 3987 6.705 6.927 11.328 0.9835 0.2495 0.2681 +16455TIP3 H1 3988 6.722 6.849 11.275 -2.4172 -0.5471 0.1611 +16455TIP3 H2 3989 6.732 6.903 11.417 0.7204 -0.7331 0.0827 +16456TIP3 OH2 3990 1.149 9.703 7.998 -0.5781 -0.0724 0.4778 +16456TIP3 H1 3991 1.127 9.728 7.908 -0.8751 0.6844 0.7583 +16456TIP3 H2 3992 1.166 9.786 8.042 -0.7232 -0.4250 1.2004 +16457TIP3 OH2 3993 9.380 5.575 10.051 0.3990 -0.0286 -0.2711 +16457TIP3 H1 3994 9.343 5.662 10.041 1.5970 0.4564 -0.6625 +16457TIP3 H2 3995 9.474 5.589 10.056 0.4795 -1.0725 2.5237 +16458TIP3 OH2 3996 7.836 11.178 8.060 0.1454 0.1499 0.3326 +16458TIP3 H1 3997 7.878 11.215 7.982 0.3194 -0.2225 0.2500 +16458TIP3 H2 3998 7.744 11.205 8.052 0.3989 1.1590 0.6312 +16459TIP3 OH2 3999 1.076 4.116 12.196 0.1880 0.2212 -0.4292 +16459TIP3 H1 4000 1.152 4.086 12.148 0.7273 -0.0935 0.5884 +16459TIP3 H2 4001 1.078 4.211 12.188 -0.0311 0.1496 -1.4514 +16460TIP3 OH2 4002 0.600 8.968 9.984 -0.7816 0.1846 -0.1449 +16460TIP3 H1 4003 0.682 8.988 9.939 0.2200 0.2290 1.5971 +16460TIP3 H2 4004 0.542 9.041 9.962 0.2950 1.1374 0.0910 +16461TIP3 OH2 4005 5.875 2.070 13.654 -0.4002 0.0737 -0.7919 +16461TIP3 H1 4006 5.837 2.139 13.599 -2.1758 -1.8159 -2.0861 +16461TIP3 H2 4007 5.896 1.999 13.593 0.8386 -0.7971 0.5681 +16462TIP3 OH2 4008 5.176 8.630 9.238 -0.0881 0.4617 0.1860 +16462TIP3 H1 4009 5.108 8.697 9.226 -0.3746 0.1865 0.2885 +16462TIP3 H2 4010 5.239 8.649 9.168 -1.0208 -0.2125 -0.8680 +16463TIP3 OH2 4011 6.733 9.097 2.776 -0.3689 -0.1050 0.4749 +16463TIP3 H1 4012 6.801 9.115 2.840 -1.3895 -0.7279 1.7746 +16463TIP3 H2 4013 6.764 9.020 2.728 0.1498 0.0448 0.5639 +16464TIP3 OH2 4014 2.367 10.703 9.158 0.3337 -0.0253 -0.0385 +16464TIP3 H1 4015 2.326 10.757 9.091 -0.0634 0.9835 0.9884 +16464TIP3 H2 4016 2.461 10.718 9.148 0.2081 1.1867 0.4918 +16465TIP3 OH2 4017 9.398 5.599 13.634 -0.0127 -0.7659 -0.1459 +16465TIP3 H1 4018 9.411 5.581 13.727 0.9481 0.6113 0.0339 +16465TIP3 H2 4019 9.340 5.675 13.632 0.8827 -0.0644 -0.6049 +16466TIP3 OH2 4020 11.473 1.773 11.121 -0.2798 0.3142 -0.7757 +16466TIP3 H1 4021 11.482 1.788 11.216 -0.4989 -0.9922 -0.5324 +16466TIP3 H2 4022 11.535 1.702 11.102 -0.9707 -0.1323 -1.4142 +16467TIP3 OH2 4023 8.585 5.370 14.953 0.2558 -0.6639 0.0633 +16467TIP3 H1 4024 8.560 5.385 15.044 1.0933 -1.2764 0.3991 +16467TIP3 H2 4025 8.550 5.284 14.932 -1.1610 0.0488 -0.6539 +16468TIP3 OH2 4026 11.073 4.607 9.291 -0.1526 0.1445 0.9186 +16468TIP3 H1 4027 11.098 4.670 9.224 -0.1798 -1.2146 -0.4216 +16468TIP3 H2 4028 11.119 4.636 9.370 -1.2251 2.6023 0.7378 +16469TIP3 OH2 4029 6.256 8.333 14.923 0.2335 -0.3773 0.1424 +16469TIP3 H1 4030 6.277 8.240 14.927 0.7982 -0.2599 -0.0033 +16469TIP3 H2 4031 6.336 8.374 14.890 -0.8289 -0.1365 -2.3420 +16470TIP3 OH2 4032 7.715 8.149 7.792 -0.3512 0.2515 -0.1274 +16470TIP3 H1 4033 7.786 8.104 7.837 -1.0057 -0.6362 0.0510 +16470TIP3 H2 4034 7.698 8.227 7.845 -0.6261 -0.4106 0.7780 +16471TIP3 OH2 4035 10.304 3.699 12.316 0.3268 -0.5409 -0.1481 +16471TIP3 H1 4036 10.247 3.765 12.355 -1.6736 -0.9725 -2.1534 +16471TIP3 H2 4037 10.391 3.718 12.352 -0.6805 1.4810 1.3827 +16472TIP3 OH2 4038 4.228 7.947 10.827 -0.4768 -0.9502 0.3115 +16472TIP3 H1 4039 4.242 7.898 10.908 -1.4737 -0.4606 0.8025 +16472TIP3 H2 4040 4.164 7.896 10.778 -0.9871 -0.5106 0.5078 +16473TIP3 OH2 4041 4.352 2.024 11.349 0.9451 -0.0087 1.1193 +16473TIP3 H1 4042 4.447 2.038 11.355 0.8111 0.7686 1.6152 +16473TIP3 H2 4043 4.341 1.965 11.275 1.4322 4.2477 -2.7786 +16474TIP3 OH2 4044 7.880 6.817 13.215 -0.3404 -0.0557 -0.3965 +16474TIP3 H1 4045 7.931 6.851 13.288 -0.4544 1.1231 -0.8501 +16474TIP3 H2 4046 7.799 6.786 13.256 -0.3788 0.5403 -0.0100 +16475TIP3 OH2 4047 4.502 1.316 8.208 -0.0123 -0.1286 0.2237 +16475TIP3 H1 4048 4.561 1.389 8.227 1.5957 -1.0265 -1.0727 +16475TIP3 H2 4049 4.545 1.268 8.138 -2.3571 -0.7972 -0.8712 +16476TIP3 OH2 4050 7.009 9.294 13.534 0.3746 -0.1705 -0.0698 +16476TIP3 H1 4051 6.976 9.273 13.622 0.0901 -0.5743 -0.2671 +16476TIP3 H2 4052 7.030 9.387 13.538 -0.3300 -0.0116 0.2136 +16477TIP3 OH2 4053 0.311 8.002 12.880 -0.3342 0.2681 -0.1740 +16477TIP3 H1 4054 0.329 8.017 12.973 -1.0313 -0.6186 0.1217 +16477TIP3 H2 4055 0.218 8.022 12.870 0.3573 3.4722 -1.3967 +16478TIP3 OH2 4056 10.766 1.314 12.098 -0.1174 -0.7603 -0.3116 +16478TIP3 H1 4057 10.767 1.344 12.007 -2.6825 0.1611 -0.1417 +16478TIP3 H2 4058 10.781 1.220 12.093 -2.0214 -1.0552 -1.9379 +16479TIP3 OH2 4059 0.845 6.634 12.961 -0.7412 0.0716 -0.5524 +16479TIP3 H1 4060 0.854 6.724 12.994 -1.3215 1.0270 -2.7893 +16479TIP3 H2 4061 0.931 6.594 12.975 -0.3316 1.1327 0.0693 +16480TIP3 OH2 4062 9.890 4.458 8.023 0.3890 -0.3972 0.4303 +16480TIP3 H1 4063 9.931 4.477 7.939 0.3843 -0.8629 0.3180 +16480TIP3 H2 4064 9.833 4.533 8.040 0.0220 -0.5251 -0.2103 +16481TIP3 OH2 4065 0.472 0.801 9.562 -0.2722 0.0722 -0.5453 +16481TIP3 H1 4066 0.439 0.795 9.472 -0.8796 -0.1789 -0.3094 +16481TIP3 H2 4067 0.509 0.715 9.579 2.6101 0.9779 -1.5828 +16482TIP3 OH2 4068 3.756 3.718 11.955 0.5388 -0.3753 0.3227 +16482TIP3 H1 4069 3.695 3.693 11.886 0.3901 0.0897 0.2818 +16482TIP3 H2 4070 3.791 3.635 11.988 2.0910 -0.5513 -1.6204 +16483TIP3 OH2 4071 6.533 11.000 8.805 -0.0654 0.2011 -0.1337 +16483TIP3 H1 4072 6.525 11.062 8.878 0.4961 -0.7007 0.7209 +16483TIP3 H2 4073 6.480 11.038 8.735 2.3586 3.0644 -0.6181 +16484TIP3 OH2 4074 10.755 0.595 8.289 0.3995 0.0130 0.0818 +16484TIP3 H1 4075 10.768 0.614 8.196 -0.8063 -0.6787 -0.2469 +16484TIP3 H2 4076 10.722 0.505 8.291 0.3077 0.0600 1.1764 +16485TIP3 OH2 4077 0.985 5.734 7.710 -0.0517 0.0665 -0.1589 +16485TIP3 H1 4078 0.941 5.759 7.629 -3.3832 -0.2082 1.3955 +16485TIP3 H2 4079 0.969 5.807 7.770 1.2757 -0.2641 0.6492 +16486TIP3 OH2 4080 9.623 9.841 9.167 -0.2376 0.4450 0.1056 +16486TIP3 H1 4081 9.701 9.815 9.119 -0.4522 0.8764 -0.4814 +16486TIP3 H2 4082 9.642 9.928 9.200 0.1815 -0.1204 1.4218 +16487TIP3 OH2 4083 10.321 6.773 11.545 -0.1106 -0.1970 -0.0035 +16487TIP3 H1 4084 10.291 6.751 11.633 1.3205 -0.3876 0.4624 +16487TIP3 H2 4085 10.265 6.722 11.487 0.5777 -2.0579 0.9059 +16488TIP3 OH2 4086 0.004 9.778 14.063 0.4356 0.2311 -1.1478 +16488TIP3 H1 4087 0.057 9.704 14.030 0.6454 0.7957 -2.1187 +16488TIP3 H2 4088 -0.024 9.824 13.984 0.2006 1.1243 -0.5538 +16489TIP3 OH2 4089 10.145 4.341 7.782 0.0860 -0.7083 -0.5620 +16489TIP3 H1 4090 10.067 4.395 7.770 -0.2154 -0.4779 2.0602 +16489TIP3 H2 4091 10.217 4.394 7.747 -0.5899 0.1570 -0.6508 +16490TIP3 OH2 4092 10.355 7.691 11.202 -0.5959 0.2373 -0.1012 +16490TIP3 H1 4093 10.343 7.609 11.249 0.7887 -0.3023 -0.6221 +16490TIP3 H2 4094 10.370 7.664 11.111 -0.2707 1.0783 -0.3046 +16491TIP3 OH2 4095 9.133 1.482 7.133 0.2353 0.7970 0.6774 +16491TIP3 H1 4096 9.225 1.510 7.130 -0.0175 1.6263 0.1414 +16491TIP3 H2 4097 9.123 1.424 7.057 0.9688 -1.5398 2.2524 +16492TIP3 OH2 4098 9.188 4.742 10.232 0.2697 -0.3906 0.2086 +16492TIP3 H1 4099 9.179 4.690 10.153 -1.8618 1.5943 -0.9531 +16492TIP3 H2 4100 9.156 4.829 10.208 -1.6157 0.0012 3.5250 +16493TIP3 OH2 4101 1.560 2.468 13.343 -0.3465 0.1354 -0.4861 +16493TIP3 H1 4102 1.574 2.381 13.305 1.8338 0.4977 -0.6668 +16493TIP3 H2 4103 1.465 2.478 13.346 -0.6606 -2.1178 -0.7493 +16494TIP3 OH2 4104 8.017 0.754 10.062 0.3236 0.1542 -0.1329 +16494TIP3 H1 4105 8.010 0.733 10.155 -1.1557 -0.1287 -0.2886 +16494TIP3 H2 4106 7.960 0.830 10.050 -0.1402 -0.2969 -0.9374 +16495TIP3 OH2 4107 3.831 8.301 13.490 -0.3571 0.2554 -0.0182 +16495TIP3 H1 4108 3.815 8.269 13.579 0.5978 -0.6297 -0.1457 +16495TIP3 H2 4109 3.841 8.222 13.438 0.3168 0.7666 -0.6807 +16496TIP3 OH2 4110 0.416 1.229 11.173 -0.2527 0.4783 -0.1379 +16496TIP3 H1 4111 0.477 1.268 11.235 -0.2551 0.9752 -0.4466 +16496TIP3 H2 4112 0.416 1.288 11.098 0.5895 -0.6907 -1.0876 +16497TIP3 OH2 4113 2.060 0.465 8.112 -0.2799 -0.2920 -0.1568 +16497TIP3 H1 4114 2.067 0.410 8.190 1.0318 0.6732 0.4424 +16497TIP3 H2 4115 2.097 0.412 8.042 0.4270 -0.4029 0.2942 +16498TIP3 OH2 4116 10.792 11.438 12.648 0.3143 0.5976 0.4162 +16498TIP3 H1 4117 10.872 11.386 12.639 -0.7499 -0.9091 -0.9356 +16498TIP3 H2 4118 10.821 11.529 12.637 1.4673 -0.0496 -3.6261 +16499TIP3 OH2 4119 2.788 2.650 13.776 0.0263 0.6070 0.2269 +16499TIP3 H1 4120 2.794 2.709 13.851 -0.1030 -0.1167 0.8206 +16499TIP3 H2 4121 2.863 2.672 13.721 0.5664 0.6197 0.9612 +16500TIP3 OH2 4122 0.190 6.469 10.353 0.0307 0.1154 -0.1240 +16500TIP3 H1 4123 0.209 6.524 10.277 0.2671 -0.5582 -0.5636 +16500TIP3 H2 4124 0.226 6.517 10.427 -1.2331 1.3447 -0.2663 +16501TIP3 OH2 4125 9.552 8.032 10.254 -0.5951 -0.4083 0.2143 +16501TIP3 H1 4126 9.457 8.037 10.243 -0.5145 1.2458 0.0487 +16501TIP3 H2 4127 9.564 7.983 10.335 -1.6419 0.5013 0.9499 +16502TIP3 OH2 4128 0.671 0.140 14.805 -0.5474 -0.1234 0.2706 +16502TIP3 H1 4129 0.623 0.090 14.872 -3.2454 1.7044 -0.1375 +16502TIP3 H2 4130 0.660 0.231 14.830 2.2360 0.4709 -0.3058 +16503TIP3 OH2 4131 2.539 4.626 9.108 -0.6326 -0.0050 0.0247 +16503TIP3 H1 4132 2.474 4.557 9.090 -1.3198 0.2736 1.3297 +16503TIP3 H2 4133 2.527 4.646 9.200 1.6768 -0.2943 0.4409 +16504TIP3 OH2 4134 9.332 7.689 12.869 0.1947 -0.4820 0.5994 +16504TIP3 H1 4135 9.385 7.652 12.798 -1.0415 0.1826 -0.7377 +16504TIP3 H2 4136 9.321 7.781 12.846 -1.6921 -0.6343 0.6677 +16505TIP3 OH2 4137 10.629 4.776 9.677 -0.2544 0.0841 0.2007 +16505TIP3 H1 4138 10.708 4.804 9.631 0.7516 -0.1601 1.6827 +16505TIP3 H2 4139 10.627 4.831 9.756 -1.8302 0.3921 -0.0245 +16506TIP3 OH2 4140 3.710 9.518 8.405 -0.1003 0.6181 -0.2324 +16506TIP3 H1 4141 3.627 9.562 8.389 0.2941 0.5540 -2.9227 +16506TIP3 H2 4142 3.703 9.435 8.359 0.6870 -0.3449 1.3159 +16507TIP3 OH2 4143 9.612 6.642 14.047 -0.2262 -0.4831 0.0236 +16507TIP3 H1 4144 9.566 6.643 14.131 -0.1240 0.2399 0.0717 +16507TIP3 H2 4145 9.704 6.650 14.070 -0.2266 0.0993 -0.1775 +16508TIP3 OH2 4146 4.220 9.700 13.845 0.3610 -0.1924 -0.1264 +16508TIP3 H1 4147 4.299 9.648 13.835 -0.9384 -2.3249 0.2285 +16508TIP3 H2 4148 4.223 9.730 13.936 0.0130 -1.5855 0.3580 +16509TIP3 OH2 4149 0.030 8.729 10.431 0.6194 -0.0466 -0.0949 +16509TIP3 H1 4150 0.123 8.752 10.423 0.2883 2.0513 1.3418 +16509TIP3 H2 4151 0.012 8.734 10.524 -1.5129 2.1982 -0.5239 +16510TIP3 OH2 4152 3.376 4.290 10.242 0.4116 -0.5386 0.7100 +16510TIP3 H1 4153 3.318 4.341 10.299 -0.9462 0.2169 -1.2382 +16510TIP3 H2 4154 3.459 4.337 10.245 -0.1268 0.4478 0.7683 +16511TIP3 OH2 4155 6.121 1.074 13.175 -0.4862 -0.0689 0.9443 +16511TIP3 H1 4156 6.174 1.137 13.223 -1.2303 0.9789 0.4460 +16511TIP3 H2 4157 6.118 1.108 13.086 1.0102 -2.0647 0.0540 +16512TIP3 OH2 4158 2.790 0.930 14.060 0.4342 -0.3700 0.0991 +16512TIP3 H1 4159 2.815 0.874 14.134 1.7336 0.9792 0.7307 +16512TIP3 H2 4160 2.873 0.966 14.028 -0.2323 0.0098 -1.2773 +16513TIP3 OH2 4161 0.952 5.357 10.016 0.4405 0.6758 0.3158 +16513TIP3 H1 4162 0.908 5.382 9.935 -0.5330 -0.0847 0.5938 +16513TIP3 H2 4163 1.002 5.435 10.041 0.6982 0.9393 -0.9656 +16514TIP3 OH2 4164 8.492 3.392 12.247 0.2856 -0.4018 -0.0760 +16514TIP3 H1 4165 8.543 3.379 12.167 -0.7224 1.8213 -1.1651 +16514TIP3 H2 4166 8.556 3.426 12.310 1.1464 -2.4199 0.2566 +16515TIP3 OH2 4167 10.458 7.652 10.593 0.2359 -0.4056 0.4985 +16515TIP3 H1 4168 10.503 7.571 10.571 0.1800 -0.8583 1.9397 +16515TIP3 H2 4169 10.367 7.626 10.607 0.2755 -0.1603 1.2639 +16516TIP3 OH2 4170 6.711 11.516 15.183 0.1851 -0.4135 0.2867 +16516TIP3 H1 4171 6.679 11.429 15.159 1.3838 -0.6996 -0.3456 +16516TIP3 H2 4172 6.673 11.574 15.118 2.8716 -1.0926 -2.0781 +16517TIP3 OH2 4173 2.718 8.351 10.991 -0.3251 0.1790 -0.6680 +16517TIP3 H1 4174 2.661 8.282 10.958 -0.4103 0.1162 -0.3838 +16517TIP3 H2 4175 2.747 8.398 10.912 -0.3586 -0.1077 -0.8499 +16518TIP3 OH2 4176 6.690 1.670 9.880 -0.3616 0.4010 0.5644 +16518TIP3 H1 4177 6.772 1.625 9.857 -0.7194 -0.9859 1.8377 +16518TIP3 H2 4178 6.685 1.662 9.976 -0.9301 2.3615 0.7364 +16519TIP3 OH2 4179 2.187 4.876 10.084 -0.4195 0.3104 -0.4682 +16519TIP3 H1 4180 2.178 4.939 10.156 0.0706 -0.3058 0.1450 +16519TIP3 H2 4181 2.138 4.799 10.114 -0.7585 0.2768 -1.0825 +16520TIP3 OH2 4182 8.923 6.569 12.660 0.0497 0.3578 0.1403 +16520TIP3 H1 4183 8.902 6.549 12.751 0.8783 0.8290 0.4515 +16520TIP3 H2 4184 9.015 6.543 12.650 0.1616 0.9178 -0.3664 +16521TIP3 OH2 4185 5.750 6.997 10.371 0.0640 0.6348 -0.4075 +16521TIP3 H1 4186 5.748 7.066 10.438 -0.3466 0.4816 -0.2619 +16521TIP3 H2 4187 5.752 6.916 10.422 1.1356 0.5462 -0.5711 +16522TIP3 OH2 4188 5.193 10.379 11.149 -0.5538 -0.8796 -0.3109 +16522TIP3 H1 4189 5.230 10.293 11.166 -1.1505 -1.0802 0.0125 +16522TIP3 H2 4190 5.117 10.384 11.206 -1.5126 -0.8135 -1.5426 +16523TIP3 OH2 4191 10.149 5.338 7.461 -0.1315 -0.3947 -0.1583 +16523TIP3 H1 4192 10.233 5.367 7.498 -0.0212 -0.7055 -0.1652 +16523TIP3 H2 4193 10.111 5.417 7.423 -0.0190 -0.1711 0.1873 +16524TIP3 OH2 4194 11.022 9.338 12.329 -0.3713 0.4901 -0.0487 +16524TIP3 H1 4195 11.033 9.337 12.234 0.7267 -0.8483 0.0720 +16524TIP3 H2 4196 10.997 9.249 12.351 1.8959 0.0871 1.1729 +16525TIP3 OH2 4197 0.387 6.220 9.078 -0.0088 0.1435 -0.0818 +16525TIP3 H1 4198 0.470 6.195 9.118 0.1022 0.5838 -0.0321 +16525TIP3 H2 4199 0.327 6.230 9.152 -0.2187 -0.5816 -0.1485 +16526TIP3 OH2 4200 6.706 5.300 9.152 -0.1601 0.0005 0.0484 +16526TIP3 H1 4201 6.700 5.384 9.197 -0.1839 -0.3037 0.6290 +16526TIP3 H2 4202 6.632 5.249 9.187 0.0357 -0.3681 -0.0669 +16527TIP3 OH2 4203 3.391 10.311 8.537 0.3825 0.3494 0.9987 +16527TIP3 H1 4204 3.367 10.376 8.471 0.7063 0.1953 0.7257 +16527TIP3 H2 4205 3.413 10.233 8.486 -0.8021 -0.2467 1.3562 +16528TIP3 OH2 4206 9.308 5.026 9.328 -0.9769 0.1898 0.0055 +16528TIP3 H1 4207 9.355 5.028 9.245 -2.5424 -0.9098 -0.9620 +16528TIP3 H2 4208 9.354 5.089 9.384 -0.0486 1.1599 -1.7747 +16529TIP3 OH2 4209 6.476 10.321 10.608 0.2632 -0.3215 0.3097 +16529TIP3 H1 4210 6.462 10.410 10.574 -0.3039 -0.9672 -1.2484 +16529TIP3 H2 4211 6.446 10.325 10.699 -0.6623 0.8365 -0.0261 +16530TIP3 OH2 4212 10.730 11.482 14.179 0.3590 -0.0711 0.1771 +16530TIP3 H1 4213 10.671 11.558 14.177 -0.2089 -0.5184 -1.1221 +16530TIP3 H2 4214 10.672 11.408 14.198 0.5079 -0.5041 -1.0160 +16531TIP3 OH2 4215 1.805 6.824 8.627 0.5764 -0.1854 0.2374 +16531TIP3 H1 4216 1.886 6.820 8.576 0.3271 -1.4359 -0.1044 +16531TIP3 H2 4217 1.778 6.916 8.623 1.6883 0.1401 -0.0868 +16532TIP3 OH2 4218 0.778 11.332 13.598 -0.2448 -0.4730 -0.2942 +16532TIP3 H1 4219 0.800 11.243 13.569 -0.6677 -0.5666 -0.3363 +16532TIP3 H2 4220 0.683 11.331 13.607 -0.1112 -0.5111 1.3062 +16533TIP3 OH2 4221 3.323 1.215 10.233 -0.3269 0.0690 0.7177 +16533TIP3 H1 4222 3.400 1.269 10.255 0.5965 -0.8726 -0.0680 +16533TIP3 H2 4223 3.346 1.176 10.148 -2.0907 0.5007 0.0065 +16534TIP3 OH2 4224 0.129 10.984 14.089 0.1864 0.2618 0.2559 +16534TIP3 H1 4225 0.114 11.077 14.104 -1.6074 -0.0270 0.5296 +16534TIP3 H2 4226 0.189 10.958 14.159 1.3880 1.3561 -0.3307 +16535TIP3 OH2 4227 8.619 11.595 11.755 0.2628 0.3285 0.0046 +16535TIP3 H1 4228 8.709 11.591 11.722 0.1310 -0.8249 -0.2656 +16535TIP3 H2 4229 8.569 11.542 11.693 -0.2620 -0.6013 1.1849 +16536TIP3 OH2 4230 2.266 2.957 12.595 0.2887 -0.0411 -0.8834 +16536TIP3 H1 4231 2.186 2.924 12.553 -0.8444 -0.3986 1.4312 +16536TIP3 H2 4232 2.242 2.969 12.687 3.1637 -1.0236 0.0788 +16537TIP3 OH2 4233 5.960 7.436 13.766 0.1708 0.1059 -0.8503 +16537TIP3 H1 4234 6.029 7.410 13.827 -1.5687 1.6689 2.0386 +16537TIP3 H2 4235 5.933 7.355 13.724 0.4568 -1.3810 1.6373 +16538TIP3 OH2 4236 4.469 2.117 14.572 -0.6889 -0.2687 -0.4525 +16538TIP3 H1 4237 4.494 2.027 14.591 -2.1572 -0.5757 0.2023 +16538TIP3 H2 4238 4.383 2.109 14.531 -0.6102 0.8111 -0.8481 +16539TIP3 OH2 4239 6.194 10.944 14.483 -0.4404 -0.0824 0.3611 +16539TIP3 H1 4240 6.154 10.860 14.505 1.0976 -0.8595 0.2802 +16539TIP3 H2 4241 6.261 10.957 14.550 -1.7401 1.9253 1.3844 +16540TIP3 OH2 4242 4.659 1.094 8.567 0.5283 0.5277 -0.2833 +16540TIP3 H1 4243 4.589 1.074 8.505 1.3455 0.5190 -1.2190 +16540TIP3 H2 4244 4.647 1.187 8.587 -1.5652 -0.1105 1.9225 +16541TIP3 OH2 4245 0.433 9.868 8.754 -0.6331 -0.8394 -0.4497 +16541TIP3 H1 4246 0.433 9.910 8.668 1.7041 -0.6921 -0.4355 +16541TIP3 H2 4247 0.375 9.923 8.807 0.1079 0.7204 -1.2030 +16542TIP3 OH2 4248 5.291 10.816 11.829 0.5387 0.5211 0.0232 +16542TIP3 H1 4249 5.256 10.729 11.810 0.2078 0.6228 0.1628 +16542TIP3 H2 4250 5.261 10.871 11.757 0.6164 0.5534 0.0153 +16543TIP3 OH2 4251 2.449 11.080 8.875 0.0264 -0.4669 0.2784 +16543TIP3 H1 4252 2.479 11.150 8.934 -0.5097 0.8535 -0.9674 +16543TIP3 H2 4253 2.393 11.026 8.930 1.8739 -0.9979 1.7517 +16544TIP3 OH2 4254 1.008 6.955 11.770 -0.1241 0.4975 -0.2906 +16544TIP3 H1 4255 0.965 6.914 11.694 0.2076 -0.8237 0.2123 +16544TIP3 H2 4256 1.101 6.931 11.760 0.0656 1.0793 0.0602 +16545TIP3 OH2 4257 7.965 5.760 13.160 0.5088 0.0916 0.1651 +16545TIP3 H1 4258 8.024 5.687 13.140 1.9529 1.3811 -0.4721 +16545TIP3 H2 4259 7.964 5.812 13.080 0.2475 1.2659 0.9145 +16546TIP3 OH2 4260 10.380 2.634 14.073 0.1476 -0.3522 -0.1402 +16546TIP3 H1 4261 10.453 2.689 14.046 -0.3037 -1.0073 -3.0174 +16546TIP3 H2 4262 10.379 2.562 14.009 -2.6686 -0.6444 0.1063 +16547TIP3 OH2 4263 1.869 0.079 10.528 0.3779 -0.3479 -0.4008 +16547TIP3 H1 4264 1.954 0.104 10.491 -0.0389 0.1576 -1.0286 +16547TIP3 H2 4265 1.805 0.124 10.474 -0.3074 -0.9313 -0.0905 +16548TIP3 OH2 4266 10.025 9.738 14.038 -0.3964 -0.5805 -0.0097 +16548TIP3 H1 4267 9.947 9.776 14.079 -0.9273 -1.4033 -0.2382 +16548TIP3 H2 4268 9.991 9.675 13.975 0.4515 -1.4412 0.3619 +16549TIP3 OH2 4269 8.217 9.305 14.641 0.3068 -0.0278 0.4962 +16549TIP3 H1 4270 8.210 9.396 14.671 -0.8074 -0.2042 0.8400 +16549TIP3 H2 4271 8.246 9.257 14.718 -1.7378 -0.3513 1.1276 +16550TIP3 OH2 4272 9.965 7.816 10.218 -0.4424 -0.2704 -0.5668 +16550TIP3 H1 4273 9.960 7.869 10.297 -0.1997 1.4189 -1.6378 +16550TIP3 H2 4274 9.946 7.877 10.146 -0.8369 -1.7779 -1.8103 +16551TIP3 OH2 4275 0.474 10.502 7.696 0.8048 0.8423 -0.2413 +16551TIP3 H1 4276 0.379 10.496 7.705 0.7796 1.5892 0.0263 +16551TIP3 H2 4277 0.489 10.499 7.601 0.7096 -1.8063 -0.2501 +16552TIP3 OH2 4278 8.604 11.332 12.654 -0.0940 -0.5220 -0.2686 +16552TIP3 H1 4279 8.564 11.414 12.685 1.2001 -0.9275 2.7806 +16552TIP3 H2 4280 8.543 11.264 12.684 1.5737 -0.9784 2.3984 +16553TIP3 OH2 4281 10.138 0.960 8.838 -0.1537 0.2196 -0.3354 +16553TIP3 H1 4282 10.130 0.871 8.873 0.5024 -0.0146 -0.7766 +16553TIP3 H2 4283 10.232 0.977 8.834 -0.2735 0.9417 -0.2436 +16554TIP3 OH2 4284 9.643 2.072 10.298 -0.3001 -0.1171 0.0786 +16554TIP3 H1 4285 9.739 2.074 10.291 -0.2588 0.0211 0.6237 +16554TIP3 H2 4286 9.618 2.164 10.291 -0.4406 -0.1999 -0.6029 +16555TIP3 OH2 4287 1.436 9.668 10.447 -0.0114 0.3260 -0.1050 +16555TIP3 H1 4288 1.405 9.730 10.512 -0.6033 -0.1369 0.0707 +16555TIP3 H2 4289 1.404 9.703 10.363 0.3098 0.6541 -0.0904 +16556TIP3 OH2 4290 2.701 10.688 8.197 -0.6169 -0.7226 0.1089 +16556TIP3 H1 4291 2.663 10.626 8.259 -0.2298 0.7606 1.9253 +16556TIP3 H2 4292 2.640 10.762 8.196 -1.0888 -1.0953 -2.0295 +16557TIP3 OH2 4293 7.645 6.624 14.540 -0.5047 1.0918 0.2122 +16557TIP3 H1 4294 7.712 6.647 14.604 0.0011 -0.1013 0.1302 +16557TIP3 H2 4295 7.687 6.559 14.484 -1.3298 1.2487 -0.6069 +16558TIP3 OH2 4296 7.051 3.228 10.302 0.0306 -0.4535 -0.2438 +16558TIP3 H1 4297 7.115 3.262 10.364 -2.8820 1.7226 1.8504 +16558TIP3 H2 4298 7.015 3.150 10.345 -0.8966 0.1516 0.0995 +16559TIP3 OH2 4299 2.696 3.195 12.117 -0.1753 -0.2557 -0.6095 +16559TIP3 H1 4300 2.693 3.232 12.205 -0.1518 -0.4414 -0.5299 +16559TIP3 H2 4301 2.608 3.161 12.102 0.3059 -1.8943 0.0712 +16560TIP3 OH2 4302 6.086 10.441 9.935 0.5467 0.3776 0.3524 +16560TIP3 H1 4303 6.051 10.520 9.975 -1.2738 -1.9451 3.8851 +16560TIP3 H2 4304 6.164 10.420 9.986 -1.7115 -2.5354 3.0196 +16561TIP3 OH2 4305 11.254 8.144 8.860 0.1788 -0.1397 0.0155 +16561TIP3 H1 4306 11.318 8.194 8.910 0.3779 0.0964 -0.4599 +16561TIP3 H2 4307 11.180 8.132 8.919 -0.0019 0.9879 0.0482 +16562TIP3 OH2 4308 3.268 0.884 8.948 0.6257 -0.3004 0.1834 +16562TIP3 H1 4309 3.349 0.928 8.924 -0.4336 2.4300 1.2238 +16562TIP3 H2 4310 3.284 0.851 9.037 0.2915 1.2039 0.8286 +16563TIP3 OH2 4311 1.960 6.499 14.929 0.1727 0.3690 0.0911 +16563TIP3 H1 4312 2.010 6.525 14.852 1.7438 0.6123 1.1534 +16563TIP3 H2 4313 1.962 6.576 14.986 1.7051 -0.7910 1.6880 +16564TIP3 OH2 4314 9.172 2.007 11.180 0.0585 0.2951 0.9043 +16564TIP3 H1 4315 9.114 1.981 11.108 0.2694 2.1556 -0.0015 +16564TIP3 H2 4316 9.117 2.005 11.258 -0.3157 -1.2190 0.6288 +16565TIP3 OH2 4317 5.824 9.374 8.484 0.4103 0.3929 0.1138 +16565TIP3 H1 4318 5.910 9.383 8.443 0.4303 1.5765 0.3854 +16565TIP3 H2 4319 5.819 9.282 8.509 1.7352 0.3861 0.3960 +16566TIP3 OH2 4320 0.951 6.178 8.194 -0.2497 -0.4657 -0.4698 +16566TIP3 H1 4321 0.894 6.117 8.240 -0.4714 -1.7386 -2.3674 +16566TIP3 H2 4322 1.037 6.164 8.234 -0.8305 0.0800 1.0629 +16567TIP3 OH2 4323 7.570 9.619 9.880 -0.6557 -0.1461 -0.0701 +16567TIP3 H1 4324 7.483 9.633 9.843 -1.0410 -0.7760 0.5632 +16567TIP3 H2 4325 7.604 9.707 9.896 -1.4019 0.1013 0.1759 +16568TIP3 OH2 4326 8.951 5.319 15.418 -0.4993 -0.3542 -0.4377 +16568TIP3 H1 4327 8.971 5.343 15.327 1.0307 0.3447 0.0414 +16568TIP3 H2 4328 8.925 5.401 15.460 -1.6737 -0.7596 -0.3359 +16569TIP3 OH2 4329 8.613 11.132 8.686 -0.0015 0.2445 -0.1599 +16569TIP3 H1 4330 8.583 11.105 8.599 -0.7113 0.3350 0.0551 +16569TIP3 H2 4331 8.575 11.068 8.746 -0.3740 0.7869 0.1886 +16570TIP3 OH2 4332 7.898 3.444 10.550 -0.1449 0.2323 -0.0521 +16570TIP3 H1 4333 7.901 3.383 10.624 -1.4364 -1.8692 -1.5939 +16570TIP3 H2 4334 7.968 3.414 10.492 -2.7030 -2.0340 -2.2936 +16571TIP3 OH2 4335 3.140 7.228 9.504 -0.1124 0.0654 -0.1436 +16571TIP3 H1 4336 3.167 7.318 9.520 -2.3962 0.3828 2.6513 +16571TIP3 H2 4337 3.060 7.236 9.451 -0.3375 -0.3147 0.1332 +16572TIP3 OH2 4338 0.066 5.685 11.960 0.1240 0.0045 -0.1950 +16572TIP3 H1 4339 0.100 5.764 12.001 -1.8494 0.6450 0.2986 +16572TIP3 H2 4340 0.054 5.624 12.033 -1.7602 0.5427 -0.0186 +16573TIP3 OH2 4341 9.223 2.678 9.172 -0.5880 -0.3702 0.0944 +16573TIP3 H1 4342 9.168 2.651 9.245 -1.9231 1.5529 -0.1341 +16573TIP3 H2 4343 9.180 2.641 9.095 -1.6015 1.0793 -0.0779 +16574TIP3 OH2 4344 10.410 11.062 14.213 -0.1866 -0.2203 -0.0747 +16574TIP3 H1 4345 10.364 11.014 14.282 0.7772 -1.0684 0.0097 +16574TIP3 H2 4346 10.455 10.994 14.163 0.8856 0.5596 -0.2045 +16575TIP3 OH2 4347 1.306 6.219 9.617 0.2680 0.6719 0.9985 +16575TIP3 H1 4348 1.281 6.144 9.671 -2.2403 0.4506 -0.2782 +16575TIP3 H2 4349 1.357 6.182 9.546 0.0880 0.3377 1.0416 +16576TIP3 OH2 4350 9.081 3.489 12.480 -0.4838 -0.2478 0.1041 +16576TIP3 H1 4351 9.142 3.472 12.408 -0.0702 0.2304 0.3337 +16576TIP3 H2 4352 9.123 3.450 12.556 -0.0256 0.8617 0.4353 +16577TIP3 OH2 4353 11.550 11.497 13.248 0.5237 0.7224 -0.1027 +16577TIP3 H1 4354 11.627 11.442 13.263 -0.1013 -0.1019 0.1777 +16577TIP3 H2 4355 11.528 11.533 13.334 0.8107 1.2525 -0.2494 +16578TIP3 OH2 4356 3.542 5.256 12.957 0.7737 -0.7172 0.1031 +16578TIP3 H1 4357 3.486 5.333 12.947 -1.5941 -2.4178 -0.6195 +16578TIP3 H2 4358 3.631 5.290 12.956 -0.1973 2.0254 0.2183 +16579TIP3 OH2 4359 7.184 2.864 11.356 -0.2166 0.0142 0.0605 +16579TIP3 H1 4360 7.275 2.886 11.375 -0.1859 0.1411 -0.2398 +16579TIP3 H2 4361 7.182 2.849 11.261 -0.9549 2.1194 -0.2954 +16580TIP3 OH2 4362 4.412 1.738 9.491 -0.2802 -0.0539 -0.7130 +16580TIP3 H1 4363 4.360 1.718 9.569 -0.1231 0.1730 -0.5459 +16580TIP3 H2 4364 4.348 1.744 9.420 -0.5788 0.9537 -0.3776 +16581TIP3 OH2 4365 3.265 7.776 14.817 0.7006 -0.0010 -0.3982 +16581TIP3 H1 4366 3.264 7.835 14.743 0.7812 0.6121 0.0834 +16581TIP3 H2 4367 3.216 7.699 14.788 -3.5656 2.1212 0.5020 +16582TIP3 OH2 4368 5.988 0.888 10.399 0.2851 -0.1130 -0.2678 +16582TIP3 H1 4369 5.948 0.975 10.389 -0.8190 -0.5557 0.1009 +16582TIP3 H2 4370 6.058 0.900 10.463 -0.1916 0.4068 0.1596 +16583TIP3 OH2 4371 3.677 10.755 11.117 -0.1185 0.4244 0.5464 +16583TIP3 H1 4372 3.632 10.689 11.170 -0.9682 -0.6895 -1.4715 +16583TIP3 H2 4373 3.768 10.726 11.114 0.3230 1.3527 2.5856 +16584TIP3 OH2 4374 8.227 2.391 9.007 0.4815 -0.3557 -0.1085 +16584TIP3 H1 4375 8.158 2.419 8.946 2.9154 0.8534 -2.5299 +16584TIP3 H2 4376 8.181 2.373 9.089 -2.2972 4.5096 -0.1886 +16585TIP3 OH2 4377 10.409 3.765 12.736 -0.8046 0.2469 0.5091 +16585TIP3 H1 4378 10.400 3.824 12.811 2.2462 0.1300 1.1071 +16585TIP3 H2 4379 10.488 3.794 12.692 -0.4812 -1.9674 -0.5125 +16586TIP3 OH2 4380 9.780 3.665 11.920 -0.0259 -0.0339 -0.0059 +16586TIP3 H1 4381 9.835 3.599 11.878 -1.0135 -0.0994 -1.2601 +16586TIP3 H2 4382 9.692 3.628 11.916 -0.4949 1.0567 -0.0796 +16587TIP3 OH2 4383 7.560 1.375 14.419 -0.7003 0.3600 -0.0519 +16587TIP3 H1 4384 7.556 1.279 14.415 -0.7388 0.3443 0.3618 +16587TIP3 H2 4385 7.528 1.403 14.333 -0.1013 -0.0121 -0.4071 +16588TIP3 OH2 4386 9.189 10.108 13.872 -0.2307 0.2026 -0.6202 +16588TIP3 H1 4387 9.114 10.060 13.838 1.3201 -0.8520 -2.7911 +16588TIP3 H2 4388 9.165 10.200 13.864 -2.3908 -0.0639 1.5423 +16589TIP3 OH2 4389 6.739 6.975 10.165 0.3036 0.4923 0.1039 +16589TIP3 H1 4390 6.733 7.058 10.212 -1.4231 -0.6494 2.0503 +16589TIP3 H2 4391 6.752 6.910 10.233 0.1607 -1.0190 -1.2541 +16590TIP3 OH2 4392 7.628 3.299 9.284 -0.0222 -0.3014 0.6720 +16590TIP3 H1 4393 7.654 3.284 9.193 1.8267 -2.1274 1.4240 +16590TIP3 H2 4394 7.613 3.393 9.289 -1.1239 -0.2715 -1.7205 +16591TIP3 OH2 4395 8.577 0.896 9.519 0.3946 -0.1534 -0.4038 +16591TIP3 H1 4396 8.522 0.972 9.539 0.4899 -0.1802 -0.0354 +16591TIP3 H2 4397 8.519 0.821 9.532 -0.7256 -0.0917 -3.8977 +16592TIP3 OH2 4398 1.735 5.607 9.280 -0.1023 0.6661 -0.2591 +16592TIP3 H1 4399 1.682 5.529 9.265 1.0641 -0.5306 1.3933 +16592TIP3 H2 4400 1.817 5.573 9.315 0.2688 2.6605 0.9491 +16593TIP3 OH2 4401 1.289 8.860 13.292 -0.2351 -0.5390 0.4933 +16593TIP3 H1 4402 1.253 8.918 13.359 1.8638 -0.8722 1.9922 +16593TIP3 H2 4403 1.298 8.916 13.214 0.3243 0.7736 1.4602 +16594TIP3 OH2 4404 8.479 6.245 8.461 0.3418 0.3394 -0.0155 +16594TIP3 H1 4405 8.502 6.240 8.368 0.7003 0.9182 0.0389 +16594TIP3 H2 4406 8.502 6.159 8.496 1.5071 0.5610 -0.1818 +16595TIP3 OH2 4407 2.508 2.761 15.179 0.0547 -0.2878 -0.2768 +16595TIP3 H1 4408 2.602 2.741 15.183 0.1596 0.1429 -0.5619 +16595TIP3 H2 4409 2.479 2.755 15.270 0.7867 1.6235 0.1250 +16596TIP3 OH2 4410 6.518 10.569 10.417 -0.0629 -0.3506 0.0238 +16596TIP3 H1 4411 6.464 10.586 10.340 0.1509 0.4808 0.0461 +16596TIP3 H2 4412 6.594 10.522 10.384 -0.0137 -0.0715 -0.2643 +16597TIP3 OH2 4413 0.936 3.099 8.925 -0.2476 0.0044 0.4965 +16597TIP3 H1 4414 1.002 3.150 8.877 -0.2061 -1.0849 -0.6567 +16597TIP3 H2 4415 0.853 3.128 8.888 -0.2689 -0.2397 0.3514 +16598TIP3 OH2 4416 1.824 3.634 9.608 0.8281 0.3757 -0.4521 +16598TIP3 H1 4417 1.881 3.710 9.592 0.8668 0.2585 -0.8669 +16598TIP3 H2 4418 1.735 3.667 9.593 0.9836 -0.3985 -3.6812 +16599TIP3 OH2 4419 10.944 1.574 15.211 0.0579 -0.5095 -0.4196 +16599TIP3 H1 4420 10.960 1.547 15.301 1.3042 -0.2520 -0.5528 +16599TIP3 H2 4421 10.926 1.668 15.216 2.6175 0.0609 -0.6588 +16600TIP3 OH2 4422 9.861 1.466 14.576 0.0299 -0.0056 0.1172 +16600TIP3 H1 4423 9.895 1.494 14.661 -0.5318 0.3140 0.2420 +16600TIP3 H2 4424 9.774 1.507 14.571 0.0297 -0.0917 -0.5739 +16601TIP3 OH2 4425 9.091 5.617 10.792 -0.5012 0.2977 -0.4908 +16601TIP3 H1 4426 9.133 5.652 10.871 -0.2911 0.3056 -0.6064 +16601TIP3 H2 4427 9.149 5.642 10.720 -1.0179 0.8424 -0.7257 +16602TIP3 OH2 4428 11.146 4.504 11.737 0.1742 0.2765 0.7545 +16602TIP3 H1 4429 11.169 4.579 11.791 0.8642 0.2503 0.4993 +16602TIP3 H2 4430 11.228 4.456 11.725 0.0452 0.3076 -0.3455 +16603TIP3 OH2 4431 2.639 10.847 12.429 0.9399 0.4019 -0.3068 +16603TIP3 H1 4432 2.638 10.754 12.448 -1.0890 0.7200 1.4437 +16603TIP3 H2 4433 2.556 10.863 12.382 0.5761 1.5230 0.6680 +16604TIP3 OH2 4434 1.822 1.062 10.028 -0.3322 -0.1676 0.5968 +16604TIP3 H1 4435 1.778 1.022 9.953 -0.2095 -1.2533 1.0872 +16604TIP3 H2 4436 1.757 1.062 10.098 0.3088 -1.5409 1.2467 +16605TIP3 OH2 4437 6.647 10.469 11.330 0.4143 0.1688 -0.2590 +16605TIP3 H1 4438 6.590 10.395 11.349 -0.7756 1.4317 1.3210 +16605TIP3 H2 4439 6.734 10.439 11.355 -0.2782 -0.1863 1.8769 +16606TIP3 OH2 4440 3.776 1.952 13.232 0.2782 -0.3793 0.0602 +16606TIP3 H1 4441 3.773 1.867 13.187 0.8527 -0.6746 0.5628 +16606TIP3 H2 4442 3.801 1.930 13.322 -0.6943 0.2194 0.4909 +16607TIP3 OH2 4443 8.742 6.428 13.537 -0.0642 0.5254 0.3015 +16607TIP3 H1 4444 8.833 6.411 13.562 0.6217 2.3199 -0.7543 +16607TIP3 H2 4445 8.718 6.507 13.586 -0.1051 1.6178 -1.3728 +16608TIP3 OH2 4446 8.951 10.914 9.362 -0.0942 0.6455 0.3654 +16608TIP3 H1 4447 8.886 10.911 9.291 0.0830 0.6878 0.2017 +16608TIP3 H2 4448 8.993 10.828 9.360 -0.6068 0.3693 0.9092 +16609TIP3 OH2 4449 7.481 8.992 13.603 -0.3737 -0.4151 -0.6138 +16609TIP3 H1 4450 7.490 9.043 13.523 -1.2511 1.0562 0.1887 +16609TIP3 H2 4451 7.500 8.902 13.576 0.0097 0.1385 -2.3183 +16610TIP3 OH2 4452 8.694 11.009 13.817 -0.2054 0.7647 -0.4889 +16610TIP3 H1 4453 8.718 11.003 13.909 0.2131 0.8744 -0.5874 +16610TIP3 H2 4454 8.629 11.079 13.813 -1.0304 0.0372 -0.1253 +16611TIP3 OH2 4455 10.603 6.376 14.503 0.0570 0.1141 0.3655 +16611TIP3 H1 4456 10.667 6.431 14.458 1.7128 -1.4811 0.6635 +16611TIP3 H2 4457 10.655 6.309 14.547 -1.5872 0.5426 3.2581 +16612TIP3 OH2 4458 5.872 3.422 10.485 -0.1547 0.2960 0.2386 +16612TIP3 H1 4459 5.817 3.412 10.407 0.9040 -1.6726 -0.3270 +16612TIP3 H2 4460 5.809 3.434 10.556 -1.1782 1.2667 -0.7876 +16613TIP3 OH2 4461 7.568 8.134 11.903 0.1935 -0.1271 0.4112 +16613TIP3 H1 4462 7.559 8.053 11.852 0.5261 -0.0422 0.2193 +16613TIP3 H2 4463 7.603 8.198 11.842 1.0585 -0.1557 0.8657 +16614TIP3 OH2 4464 4.321 0.742 11.765 0.1694 -0.1254 -0.0689 +16614TIP3 H1 4465 4.279 0.752 11.680 0.2853 0.4903 -0.0578 +16614TIP3 H2 4466 4.265 0.680 11.812 0.3286 -0.7776 -0.7297 +16615TIP3 OH2 4467 3.057 0.213 11.862 0.1668 -0.2215 0.6788 +16615TIP3 H1 4468 2.970 0.187 11.830 0.3644 1.1153 -1.1415 +16615TIP3 H2 4469 3.097 0.132 11.891 0.0491 -1.7393 -2.8685 +16616TIP3 OH2 4470 8.880 0.652 9.815 0.3553 -0.4289 0.8053 +16616TIP3 H1 4471 8.901 0.742 9.841 0.8429 0.0634 -1.1144 +16616TIP3 H2 4472 8.786 0.644 9.829 0.3223 0.3408 1.0862 +16617TIP3 OH2 4473 7.841 3.176 12.517 1.3258 -0.4421 0.3067 +16617TIP3 H1 4474 7.893 3.255 12.532 -0.0331 0.7515 -0.9018 +16617TIP3 H2 4475 7.903 3.114 12.478 2.4476 -0.0345 1.3787 +16618TIP3 OH2 4476 4.714 1.417 10.159 -0.2136 0.1687 0.0265 +16618TIP3 H1 4477 4.664 1.388 10.083 1.6830 -0.1104 -1.1914 +16618TIP3 H2 4478 4.712 1.342 10.218 -1.9618 0.4968 0.4514 +16619TIP3 OH2 4479 0.065 0.230 13.937 -0.7139 0.2099 0.0354 +16619TIP3 H1 4480 -0.030 0.213 13.938 -0.8765 1.0098 -0.4451 +16619TIP3 H2 4481 0.103 0.158 13.986 -1.6124 0.0745 0.5559 +16620TIP3 OH2 4482 7.989 9.913 11.696 0.1122 0.4433 -0.1972 +16620TIP3 H1 4483 7.920 9.852 11.721 -0.0196 0.5333 -0.3327 +16620TIP3 H2 4484 8.064 9.858 11.674 0.2188 0.3644 0.3610 +16621TIP3 OH2 4485 11.333 11.468 9.343 -0.0145 0.0620 -0.0179 +16621TIP3 H1 4486 11.304 11.507 9.426 2.6176 -0.0980 1.0863 +16621TIP3 H2 4487 11.400 11.528 9.310 0.1279 -0.7129 -1.2019 +16622TIP3 OH2 4488 9.100 10.972 9.955 0.3927 -0.2836 -0.6198 +16622TIP3 H1 4489 9.124 11.042 9.895 -0.3253 0.7544 0.2726 +16622TIP3 H2 4490 9.096 11.014 10.041 1.1084 -1.6669 0.1356 +16623TIP3 OH2 4491 5.404 7.213 11.947 0.1109 -0.0307 0.1489 +16623TIP3 H1 4492 5.399 7.299 11.989 -2.2691 0.4134 -0.8615 +16623TIP3 H2 4493 5.368 7.152 12.011 -1.6612 0.3418 -0.4436 +16624TIP3 OH2 4494 4.717 0.207 14.856 0.2638 0.5048 -0.1530 +16624TIP3 H1 4495 4.665 0.127 14.848 0.0097 0.5663 0.7529 +16624TIP3 H2 4496 4.792 0.193 14.798 0.6308 -0.7349 0.5627 +16625TIP3 OH2 4497 10.259 10.457 13.409 -0.4613 0.4700 0.3762 +16625TIP3 H1 4498 10.282 10.367 13.387 2.6780 1.1720 0.3369 +16625TIP3 H2 4499 10.309 10.476 13.489 -1.4394 2.0256 0.6626 +16626TIP3 OH2 4500 7.773 3.843 12.238 -0.3715 0.4443 0.1275 +16626TIP3 H1 4501 7.832 3.768 12.246 1.9040 2.1889 1.0547 +16626TIP3 H2 4502 7.701 3.812 12.184 0.4277 -2.3960 0.5233 +16627TIP3 OH2 4503 8.614 6.834 12.350 -0.4274 -0.7008 -0.4077 +16627TIP3 H1 4504 8.702 6.799 12.362 -0.9002 -2.0063 -0.6636 +16627TIP3 H2 4505 8.557 6.771 12.393 -1.1701 0.8069 0.9415 +16628TIP3 OH2 4506 4.446 6.527 9.190 -0.0736 0.2361 1.1980 +16628TIP3 H1 4507 4.527 6.547 9.237 -0.4984 -0.5547 2.3155 +16628TIP3 H2 4508 4.424 6.438 9.217 -0.6853 0.0044 -0.0217 +16629TIP3 OH2 4509 7.261 5.606 11.438 -0.0670 -0.0740 -0.2306 +16629TIP3 H1 4510 7.298 5.650 11.514 0.7768 0.9198 -1.1750 +16629TIP3 H2 4511 7.168 5.631 11.438 -0.2618 -0.7660 0.9206 +16630TIP3 OH2 4512 0.057 10.357 13.629 -0.1858 0.4354 -0.1957 +16630TIP3 H1 4513 0.112 10.432 13.650 4.2750 -2.1590 -1.2164 +16630TIP3 H2 4514 0.021 10.376 13.543 -0.9594 2.2033 0.4754 +16631TIP3 OH2 4515 0.744 8.602 12.364 -0.3783 0.0885 0.4026 +16631TIP3 H1 4516 0.807 8.619 12.294 -0.1521 0.2918 0.6543 +16631TIP3 H2 4517 0.798 8.578 12.439 -0.5128 1.4292 0.9695 +16632TIP3 OH2 4518 3.122 9.752 12.885 0.0206 -0.1489 -0.6134 +16632TIP3 H1 4519 3.027 9.738 12.883 -0.1131 0.6162 -0.1330 +16632TIP3 H2 4520 3.159 9.667 12.907 -0.6395 -0.1709 0.4542 +16633TIP3 OH2 4521 9.905 11.602 12.941 -0.0602 -0.1667 0.2900 +16633TIP3 H1 4522 9.973 11.591 12.875 -0.0589 0.0909 0.2462 +16633TIP3 H2 4523 9.855 11.521 12.939 -1.3597 0.6152 -1.4940 +16634TIP3 OH2 4524 9.161 7.737 11.750 0.1256 -0.3446 0.6453 +16634TIP3 H1 4525 9.133 7.715 11.661 -3.5208 0.0898 1.5420 +16634TIP3 H2 4526 9.127 7.825 11.765 1.0278 -0.2525 2.3436 +16635TIP3 OH2 4527 7.547 1.550 13.194 0.2916 -0.3195 0.2770 +16635TIP3 H1 4528 7.557 1.602 13.115 -0.9083 -2.4917 -1.3912 +16635TIP3 H2 4529 7.619 1.487 13.190 0.2032 -0.4676 0.9085 +16636TIP3 OH2 4530 0.413 10.482 8.144 -0.0495 0.2259 -0.0799 +16636TIP3 H1 4531 0.320 10.472 8.122 0.0373 0.5434 -0.6278 +16636TIP3 H2 4532 0.414 10.538 8.221 -0.4110 -1.6290 1.3480 +16637TIP3 OH2 4533 9.498 9.136 8.804 0.6252 0.0674 -0.1921 +16637TIP3 H1 4534 9.465 9.046 8.801 -0.3520 0.4292 -1.6222 +16637TIP3 H2 4535 9.465 9.170 8.887 -1.9067 0.0954 -1.1138 +16638TIP3 OH2 4536 4.523 4.637 12.415 0.3641 -0.0253 -0.3172 +16638TIP3 H1 4537 4.428 4.647 12.405 0.5056 -0.3710 -2.5324 +16638TIP3 H2 4538 4.541 4.670 12.503 -1.7507 0.4137 0.0183 +16639TIP3 OH2 4539 2.506 1.808 9.173 0.0219 0.5781 0.2331 +16639TIP3 H1 4540 2.462 1.882 9.216 0.6009 0.9714 0.1439 +16639TIP3 H2 4541 2.598 1.820 9.193 0.0109 -0.8105 1.2918 +16640TIP3 OH2 4542 5.859 3.959 6.828 -0.0171 -0.4418 0.2602 +16640TIP3 H1 4543 5.788 3.935 6.768 1.9242 0.8731 -2.8730 +16640TIP3 H2 4544 5.830 4.040 6.869 -0.2825 0.2197 -1.1781 +16641TIP3 OH2 4545 6.503 1.240 11.462 0.5642 0.3025 0.3191 +16641TIP3 H1 4546 6.489 1.203 11.374 0.2616 0.4699 0.2969 +16641TIP3 H2 4547 6.441 1.313 11.467 0.0448 -0.1830 0.9653 +16642TIP3 OH2 4548 0.644 9.441 11.271 -0.0370 -0.4979 -0.1353 +16642TIP3 H1 4549 0.626 9.349 11.253 0.6948 -0.6819 0.0319 +16642TIP3 H2 4550 0.559 9.478 11.294 -0.8214 -0.5539 -2.6068 +16643TIP3 OH2 4551 10.598 11.574 12.903 -0.6295 -0.0290 0.4558 +16643TIP3 H1 4552 10.581 11.511 12.973 -0.4549 -0.2273 0.3210 +16643TIP3 H2 4553 10.689 11.557 12.878 -1.2805 -1.3053 -1.1872 +16644TIP3 OH2 4554 7.109 3.502 13.861 0.1652 -0.8203 -0.2006 +16644TIP3 H1 4555 7.132 3.594 13.848 -0.9371 -0.6051 -0.8180 +16644TIP3 H2 4556 7.158 3.475 13.938 -0.6688 0.7359 0.9233 +16645TIP3 OH2 4557 6.717 3.749 9.927 0.2673 0.1365 -0.9260 +16645TIP3 H1 4558 6.786 3.814 9.939 0.6094 -0.3452 -0.2580 +16645TIP3 H2 4559 6.754 3.685 9.865 0.4291 -0.1358 -0.5472 +16646TIP3 OH2 4560 1.553 0.727 11.649 -0.2396 0.1485 0.2471 +16646TIP3 H1 4561 1.495 0.659 11.684 1.2172 -1.0342 0.4977 +16646TIP3 H2 4562 1.504 0.808 11.659 -1.3708 -0.6467 1.5213 +16647TIP3 OH2 4563 10.876 3.086 10.578 0.0827 -0.2402 -0.7600 +16647TIP3 H1 4564 10.882 3.134 10.496 2.7594 -0.1390 -0.5768 +16647TIP3 H2 4565 10.837 3.002 10.554 -0.8181 0.4444 -1.7968 +16648TIP3 OH2 4566 4.000 7.798 13.625 0.0427 0.2476 0.0583 +16648TIP3 H1 4567 3.967 7.741 13.555 -2.4647 1.9525 -0.2850 +16648TIP3 H2 4568 3.922 7.831 13.668 1.4889 0.2618 2.9365 +16649TIP3 OH2 4569 5.677 1.469 12.121 0.8652 0.5098 0.8095 +16649TIP3 H1 4570 5.641 1.407 12.184 2.2196 0.6578 1.7826 +16649TIP3 H2 4571 5.601 1.510 12.080 -0.1008 -2.1010 -0.2086 +16650TIP3 OH2 4572 0.217 6.838 12.536 -0.3299 0.3986 -0.1846 +16650TIP3 H1 4573 0.280 6.807 12.601 -0.4736 -0.9614 -0.6523 +16650TIP3 H2 4574 0.152 6.887 12.586 -1.6615 -2.4500 1.0900 +16651TIP3 OH2 4575 0.405 3.365 1.738 0.5719 -0.1880 0.5666 +16651TIP3 H1 4576 0.487 3.378 1.689 0.5464 -1.9104 -0.0295 +16651TIP3 H2 4577 0.353 3.443 1.719 0.4703 -0.8386 -2.4200 +16652TIP3 OH2 4578 2.216 2.598 14.701 0.1869 -0.0704 0.2415 +16652TIP3 H1 4579 2.125 2.630 14.699 0.1861 -0.0378 -2.0524 +16652TIP3 H2 4580 2.208 2.504 14.681 0.6820 -0.0035 -0.2649 +16653TIP3 OH2 4581 4.546 5.500 11.533 0.3544 0.0614 0.3348 +16653TIP3 H1 4582 4.474 5.446 11.566 0.3568 1.1619 2.3001 +16653TIP3 H2 4583 4.514 5.590 11.540 0.1912 0.4455 -3.2303 +16654TIP3 OH2 4584 6.345 4.497 9.109 0.3815 -0.7651 -0.1564 +16654TIP3 H1 4585 6.404 4.538 9.046 0.8356 -0.8152 0.2274 +16654TIP3 H2 4586 6.263 4.484 9.061 -0.5387 2.5631 0.3049 +16655TIP3 OH2 4587 2.614 2.744 12.195 -0.8547 -0.2352 -0.1469 +16655TIP3 H1 4588 2.652 2.667 12.152 1.1250 0.5820 0.0080 +16655TIP3 H2 4589 2.606 2.809 12.126 -0.9229 -0.0432 0.0401 +16656TIP3 OH2 4590 3.778 1.450 19.373 0.2750 -0.1499 -0.1354 +16656TIP3 H1 4591 3.766 1.473 19.281 -0.3650 1.0932 0.2391 +16656TIP3 H2 4592 3.723 1.372 19.386 -2.4697 1.6675 -0.0220 +16657TIP3 OH2 4593 7.253 6.526 15.286 -0.2754 -0.1936 -0.6424 +16657TIP3 H1 4594 7.281 6.435 15.278 1.2459 0.3121 -1.5721 +16657TIP3 H2 4595 7.190 6.526 15.358 0.0585 -1.8953 -0.3151 +16658TIP3 OH2 4596 8.778 4.469 8.704 -0.2504 0.0103 -0.3552 +16658TIP3 H1 4597 8.810 4.394 8.753 0.9199 0.0799 -0.9835 +16658TIP3 H2 4598 8.691 4.442 8.673 -0.0897 -0.8452 -0.0731 +16659TIP3 OH2 4599 8.341 2.965 10.774 -0.2154 0.1990 -0.0437 +16659TIP3 H1 4600 8.407 2.994 10.837 -1.9352 0.1595 1.8764 +16659TIP3 H2 4601 8.274 2.921 10.827 -1.4836 -0.3570 -1.9813 +16660TIP3 OH2 4602 2.966 10.083 9.319 -0.4879 -0.0320 0.1858 +16660TIP3 H1 4603 2.943 10.174 9.303 -1.0375 0.0725 1.4069 +16660TIP3 H2 4604 2.885 10.044 9.354 0.2648 -0.4967 1.4760 +16661TIP3 OH2 4605 0.256 1.399 12.832 -0.2310 -0.7335 -0.0465 +16661TIP3 H1 4606 0.265 1.422 12.924 1.5338 1.1307 -0.5901 +16661TIP3 H2 4607 0.229 1.480 12.789 -1.1314 -1.5885 -1.1882 +16662TIP3 OH2 4608 3.898 8.141 10.159 0.5699 0.0476 0.6613 +16662TIP3 H1 4609 3.904 8.235 10.179 -2.5273 0.7299 -0.9242 +16662TIP3 H2 4610 3.895 8.138 10.063 4.5969 -2.1263 0.4039 +16663TIP3 OH2 4611 0.858 7.407 11.173 0.0293 0.0249 -0.8982 +16663TIP3 H1 4612 0.846 7.427 11.266 -0.5147 -0.7638 -0.7847 +16663TIP3 H2 4613 0.769 7.393 11.141 0.3522 -2.7988 -0.8067 +16664TIP3 OH2 4614 4.138 9.115 8.151 -0.2908 0.1470 0.0965 +16664TIP3 H1 4615 4.180 9.112 8.237 -0.1348 1.0835 0.0659 +16664TIP3 H2 4616 4.047 9.141 8.169 -0.2023 0.5541 -0.0330 +16665TIP3 OH2 4617 7.361 4.968 9.816 -0.6975 0.1642 0.1452 +16665TIP3 H1 4618 7.283 4.920 9.790 0.3598 -1.5773 -0.0327 +16665TIP3 H2 4619 7.336 5.060 9.814 -1.5493 0.0535 -4.2465 +16666TIP3 OH2 4620 8.527 10.944 14.444 0.0389 -0.0916 -0.4362 +16666TIP3 H1 4621 8.583 10.873 14.476 -0.9529 -1.0634 -0.7952 +16666TIP3 H2 4622 8.438 10.912 14.456 -0.4950 1.6351 0.6306 +16667TIP3 OH2 4623 0.065 9.392 9.650 0.0003 -0.2807 0.1499 +16667TIP3 H1 4624 0.041 9.454 9.581 0.8273 0.5497 0.5710 +16667TIP3 H2 4625 0.072 9.308 9.606 0.8958 0.3026 -0.8606 +16668TIP3 OH2 4626 6.469 0.418 9.782 -0.2743 -0.0373 -0.3820 +16668TIP3 H1 4627 6.475 0.343 9.723 2.7702 -0.9664 0.9179 +16668TIP3 H2 4628 6.525 0.484 9.741 0.4229 -0.0348 0.5694 +16669TIP3 OH2 4629 8.440 10.382 9.500 0.3189 0.2835 0.1620 +16669TIP3 H1 4630 8.480 10.467 9.484 2.4705 -0.6279 0.3046 +16669TIP3 H2 4631 8.400 10.390 9.586 0.1719 1.2534 0.0144 +16670TIP3 OH2 4632 6.343 1.571 8.660 -0.2563 0.0369 0.1648 +16670TIP3 H1 4633 6.424 1.566 8.712 0.0985 -1.4027 -0.4847 +16670TIP3 H2 4634 6.304 1.655 8.685 0.3015 -0.2465 2.1646 +16671TIP3 OH2 4635 0.239 8.329 7.903 0.6365 -0.3563 0.0958 +16671TIP3 H1 4636 0.233 8.360 7.813 1.4470 0.1746 0.2170 +16671TIP3 H2 4637 0.331 8.339 7.926 0.2772 0.4247 1.3049 +16672TIP3 OH2 4638 4.767 0.495 11.705 -0.0740 -0.2444 -0.3358 +16672TIP3 H1 4639 4.750 0.577 11.659 0.6182 -0.3179 -0.7358 +16672TIP3 H2 4640 4.802 0.522 11.790 -1.6860 -0.1022 0.3097 +16673TIP3 OH2 4641 3.268 4.886 11.503 -0.5765 0.3999 0.4378 +16673TIP3 H1 4642 3.187 4.836 11.509 -0.3112 -0.1791 -0.6724 +16673TIP3 H2 4643 3.239 4.977 11.489 -1.0430 0.4726 1.7555 +16674TIP3 OH2 4644 10.413 0.759 15.277 -0.4643 -0.2175 0.3303 +16674TIP3 H1 4645 10.421 0.664 15.269 -3.1296 -0.4200 -0.6660 +16674TIP3 H2 4646 10.415 0.792 15.187 -0.7931 0.5465 0.5933 +16675TIP3 OH2 4647 4.922 8.449 8.376 0.0628 -0.7302 0.4395 +16675TIP3 H1 4648 5.011 8.425 8.400 0.3540 -1.2304 -1.0437 +16675TIP3 H2 4649 4.913 8.539 8.407 1.3774 -0.3865 -0.1058 +16676TIP3 OH2 4650 10.762 9.678 8.613 -0.2942 -0.7187 0.2673 +16676TIP3 H1 4651 10.805 9.755 8.574 0.0225 -0.7732 0.4996 +16676TIP3 H2 4652 10.790 9.679 8.705 0.9870 -1.9760 -0.0746 +16677TIP3 OH2 4653 11.495 6.872 12.365 0.1643 0.2000 -0.7871 +16677TIP3 H1 4654 11.571 6.873 12.306 0.7671 0.5262 -0.0283 +16677TIP3 H2 4655 11.430 6.927 12.321 -0.0566 -0.9329 -1.9618 +16678TIP3 OH2 4656 5.449 10.245 14.245 0.0917 -0.1538 -0.1085 +16678TIP3 H1 4657 5.500 10.273 14.169 -1.4257 -1.0034 -1.4954 +16678TIP3 H2 4658 5.509 10.254 14.319 1.6428 0.6098 -1.4062 +16679TIP3 OH2 4659 9.817 0.747 9.359 -0.0151 -0.0763 -0.0675 +16679TIP3 H1 4660 9.752 0.810 9.390 1.1091 0.2400 1.8427 +16679TIP3 H2 4661 9.900 0.780 9.393 1.1221 -0.6939 -2.0743 +16680TIP3 OH2 4662 3.677 11.129 13.575 0.0718 0.1727 0.5852 +16680TIP3 H1 4663 3.725 11.083 13.506 -0.8003 0.7984 -0.4583 +16680TIP3 H2 4664 3.719 11.215 13.581 0.1038 0.1436 0.7968 +16681TIP3 OH2 4665 5.182 2.714 15.378 0.2753 -0.2842 -0.0772 +16681TIP3 H1 4666 5.231 2.711 15.460 1.4493 0.9730 -0.6821 +16681TIP3 H2 4667 5.240 2.672 15.315 0.0130 0.0321 -0.5368 +16682TIP3 OH2 4668 11.445 4.218 9.806 -0.2925 -0.7628 -0.0706 +16682TIP3 H1 4669 11.379 4.270 9.759 -0.3030 -1.0875 -0.4164 +16682TIP3 H2 4670 11.469 4.273 9.881 -1.2255 -0.7910 0.2693 +16683TIP3 OH2 4671 7.627 8.191 8.806 0.1176 0.1408 -0.1612 +16683TIP3 H1 4672 7.668 8.275 8.823 0.7215 -0.5286 2.1622 +16683TIP3 H2 4673 7.694 8.140 8.760 0.9367 -0.0363 1.1633 +16684TIP3 OH2 4674 10.973 2.053 8.465 0.2859 -0.3563 0.3852 +16684TIP3 H1 4675 11.038 2.015 8.525 1.8004 3.0063 1.1611 +16684TIP3 H2 4676 10.889 2.039 8.509 1.0872 -0.2330 2.0473 +16685TIP3 OH2 4677 11.360 7.372 14.572 -0.6950 -0.6239 -0.1858 +16685TIP3 H1 4678 11.356 7.286 14.614 0.0303 -0.3951 0.3636 +16685TIP3 H2 4679 11.445 7.373 14.527 -0.8541 -0.3295 -0.4830 +16686TIP3 OH2 4680 6.718 7.489 7.568 0.4566 -0.1908 -0.0490 +16686TIP3 H1 4681 6.765 7.572 7.554 1.4397 -0.7709 -0.2695 +16686TIP3 H2 4682 6.661 7.482 7.491 -1.5265 1.4892 1.1682 +16687TIP3 OH2 4683 4.886 5.632 11.059 -0.8348 1.2072 0.0163 +16687TIP3 H1 4684 4.888 5.658 11.151 -1.3149 -1.3927 0.8370 +16687TIP3 H2 4685 4.978 5.619 11.036 -0.8136 -1.1938 1.1564 +16688TIP3 OH2 4686 7.736 8.425 8.844 0.3198 0.1548 1.1251 +16688TIP3 H1 4687 7.780 8.385 8.919 -1.2865 -0.6954 1.6592 +16688TIP3 H2 4688 7.706 8.510 8.877 0.0343 -0.0164 1.3179 +16689TIP3 OH2 4689 7.904 3.412 9.947 -0.2860 -0.1560 -0.9225 +16689TIP3 H1 4690 7.955 3.331 9.950 1.2570 0.8137 0.4712 +16689TIP3 H2 4691 7.936 3.456 9.868 0.0544 -0.1785 -0.8011 +16690TIP3 OH2 4692 2.866 9.167 8.867 0.6226 -0.3495 -0.2403 +16690TIP3 H1 4693 2.851 9.253 8.829 0.1160 -1.2724 -2.2493 +16690TIP3 H2 4694 2.917 9.184 8.947 1.9909 1.6668 -1.4645 +16691TIP3 OH2 4695 2.641 4.108 9.365 -0.2018 -0.3300 -0.1980 +16691TIP3 H1 4696 2.659 4.202 9.373 0.9939 -0.7096 2.6988 +16691TIP3 H2 4697 2.711 4.076 9.308 1.6137 0.0442 1.7054 +16692TIP3 OH2 4698 8.257 8.878 9.155 -0.3081 0.3965 0.6564 +16692TIP3 H1 4699 8.311 8.930 9.215 0.5472 1.0803 -0.6562 +16692TIP3 H2 4700 8.242 8.795 9.201 1.9010 0.1758 1.0522 +16693TIP3 OH2 4701 11.111 0.273 9.600 0.1809 -0.0768 -0.0459 +16693TIP3 H1 4702 11.172 0.346 9.591 -0.8221 0.8656 0.5403 +16693TIP3 H2 4703 11.077 0.281 9.690 -2.5027 0.8520 -1.0388 +16694TIP3 OH2 4704 4.798 7.281 9.733 0.0157 0.7725 -0.0501 +16694TIP3 H1 4705 4.729 7.309 9.673 0.3043 0.3528 -0.5919 +16694TIP3 H2 4706 4.756 7.217 9.790 0.2327 -0.4468 -1.1924 +16695TIP3 OH2 4707 9.405 9.917 11.325 -0.1902 -0.2450 -0.0080 +16695TIP3 H1 4708 9.423 9.911 11.231 1.0298 1.6765 0.0460 +16695TIP3 H2 4709 9.311 9.931 11.331 -0.1082 0.9017 -1.0527 +16696TIP3 OH2 4710 7.862 10.670 8.539 0.3881 -0.3659 0.3689 +16696TIP3 H1 4711 7.879 10.735 8.607 -1.6822 0.0856 0.5150 +16696TIP3 H2 4712 7.767 10.661 8.537 0.5686 -3.1660 0.1208 +16697TIP3 OH2 4713 2.147 2.449 12.936 0.1080 -0.0546 -0.9979 +16697TIP3 H1 4714 2.068 2.502 12.928 -0.2234 -0.3773 -0.0694 +16697TIP3 H2 4715 2.194 2.463 12.854 0.0152 1.6394 -0.8058 +16698TIP3 OH2 4716 5.149 7.736 10.695 0.4979 -0.1533 -0.5436 +16698TIP3 H1 4717 5.159 7.829 10.676 0.9518 0.1213 0.9538 +16698TIP3 H2 4718 5.225 7.695 10.654 0.9154 0.2796 -0.1990 +16699TIP3 OH2 4719 8.257 9.696 12.363 0.1036 -0.4041 0.5888 +16699TIP3 H1 4720 8.259 9.601 12.350 1.1072 -0.4811 1.2251 +16699TIP3 H2 4721 8.346 9.719 12.388 0.3995 0.9966 -1.4459 +16700TIP3 OH2 4722 3.202 6.324 13.305 -0.0249 0.6280 0.3150 +16700TIP3 H1 4723 3.261 6.261 13.346 1.1700 1.1018 -0.5995 +16700TIP3 H2 4724 3.248 6.408 13.313 -0.2753 0.9126 -0.9383 +16701TIP3 OH2 4725 10.479 11.044 9.775 0.8009 0.1885 -0.3634 +16701TIP3 H1 4726 10.517 11.033 9.861 0.1108 -0.5711 -0.1417 +16701TIP3 H2 4727 10.415 11.115 9.785 -0.0398 -0.6118 0.0170 +16702TIP3 OH2 4728 1.163 8.355 9.952 0.1282 -0.4360 -0.1252 +16702TIP3 H1 4729 1.243 8.406 9.940 0.6450 -1.0515 0.5645 +16702TIP3 H2 4730 1.141 8.368 10.044 -1.0354 0.3671 -0.4900 +16703TIP3 OH2 4731 5.846 8.006 12.052 0.7406 -0.0431 0.2105 +16703TIP3 H1 4732 5.939 8.021 12.072 1.5571 -1.0369 -2.3522 +16703TIP3 H2 4733 5.799 8.062 12.113 3.0086 0.3849 1.7137 +16704TIP3 OH2 4734 5.719 5.833 11.186 0.0385 0.0147 -0.3132 +16704TIP3 H1 4735 5.685 5.747 11.210 -1.3888 0.6984 0.2357 +16704TIP3 H2 4736 5.657 5.895 11.224 1.5970 1.3355 0.1846 +16705TIP3 OH2 4737 5.997 4.305 10.838 0.2813 0.5811 -0.4217 +16705TIP3 H1 4738 5.988 4.362 10.762 1.2373 1.2817 -0.0416 +16705TIP3 H2 4739 6.070 4.344 10.887 1.0710 -1.0593 -0.2330 +16706TIP3 OH2 4740 6.204 0.581 8.465 -0.3986 0.5365 0.0328 +16706TIP3 H1 4741 6.274 0.647 8.458 -0.0770 0.2613 0.5928 +16706TIP3 H2 4742 6.162 0.582 8.379 2.0008 -1.2042 -1.2765 +16707TIP3 OH2 4743 6.675 1.461 7.419 -0.0540 0.6479 -0.2262 +16707TIP3 H1 4744 6.636 1.382 7.458 -0.3392 1.5737 1.4440 +16707TIP3 H2 4745 6.766 1.437 7.402 -0.5392 -0.5543 -1.2937 +16708TIP3 OH2 4746 2.313 5.748 10.472 -0.2776 -0.0453 -1.0071 +16708TIP3 H1 4747 2.324 5.834 10.513 0.5306 0.5698 -2.4337 +16708TIP3 H2 4748 2.233 5.757 10.420 0.2538 0.1364 -1.8108 +16709TIP3 OH2 4749 3.803 8.489 10.545 0.4339 0.3529 0.2721 +16709TIP3 H1 4750 3.871 8.428 10.518 -1.8323 -2.8107 1.1838 +16709TIP3 H2 4751 3.828 8.514 10.634 0.0920 -1.4210 0.9071 +16710TIP3 OH2 4752 2.113 3.139 9.678 0.1149 -0.0107 -0.1508 +16710TIP3 H1 4753 2.028 3.155 9.718 0.5225 0.6651 0.4717 +16710TIP3 H2 4754 2.148 3.063 9.726 0.6326 0.8385 0.8760 +16711TIP3 OH2 4755 11.134 7.703 13.939 -0.0368 -0.0465 -0.3106 +16711TIP3 H1 4756 11.083 7.740 13.867 -2.4648 -2.3665 0.0301 +16711TIP3 H2 4757 11.186 7.634 13.898 0.6512 0.4118 -0.2178 +16712TIP3 OH2 4758 5.745 3.062 14.886 -0.1245 0.2210 0.0251 +16712TIP3 H1 4759 5.743 3.007 14.965 0.9263 -0.1217 -0.1713 +16712TIP3 H2 4760 5.808 3.018 14.828 -0.5613 0.7012 -0.8356 +16713TIP3 OH2 4761 11.506 7.615 13.705 0.2051 0.3909 0.1667 +16713TIP3 H1 4762 11.557 7.552 13.755 -1.3526 -2.1493 -1.2348 +16713TIP3 H2 4763 11.418 7.577 13.702 -0.8414 2.6860 -0.7366 +16714TIP3 OH2 4764 1.501 7.085 11.854 -0.2572 0.3227 0.0025 +16714TIP3 H1 4765 1.591 7.054 11.863 0.0930 0.7899 -1.4651 +16714TIP3 H2 4766 1.489 7.148 11.925 0.8860 0.9074 -0.2984 +16715TIP3 OH2 4767 9.116 10.864 9.070 -0.5460 -0.3987 -0.1886 +16715TIP3 H1 4768 9.108 10.857 8.975 -1.4849 0.5248 -0.2078 +16715TIP3 H2 4769 9.142 10.955 9.084 1.6011 -1.0471 0.3729 +16716TIP3 OH2 4770 3.459 3.672 9.066 0.0185 0.0167 0.0470 +16716TIP3 H1 4771 3.474 3.760 9.100 1.9134 -0.5017 0.7332 +16716TIP3 H2 4772 3.542 3.627 9.081 0.0625 -1.0688 -2.8904 +16717TIP3 OH2 4773 0.137 8.827 14.588 -0.1902 0.2567 0.8715 +16717TIP3 H1 4774 0.113 8.879 14.664 2.8641 1.3921 1.2223 +16717TIP3 H2 4775 0.209 8.876 14.547 -0.1910 -1.4749 -1.4176 +16718TIP3 OH2 4776 6.697 7.354 10.658 -0.5574 -0.4093 -0.4035 +16718TIP3 H1 4777 6.731 7.265 10.658 -1.2351 -0.6730 -0.3133 +16718TIP3 H2 4778 6.645 7.361 10.738 -1.2229 -0.2188 -0.8403 +16719TIP3 OH2 4779 8.055 6.678 8.894 0.3702 0.4672 -0.1613 +16719TIP3 H1 4780 8.022 6.683 8.804 -0.1153 0.8471 0.0334 +16719TIP3 H2 4781 8.081 6.587 8.905 -0.1106 0.2865 -0.4980 +16720TIP3 OH2 4782 4.294 0.250 9.770 -0.2447 -0.4222 -0.3328 +16720TIP3 H1 4783 4.299 0.341 9.740 -1.5332 0.2441 1.3557 +16720TIP3 H2 4784 4.345 0.248 9.851 0.4500 -1.4235 -0.7673 +16721TIP3 OH2 4785 0.709 8.351 7.864 0.0047 -0.1029 -0.4477 +16721TIP3 H1 4786 0.667 8.361 7.779 0.8255 -0.7075 -0.9438 +16721TIP3 H2 4787 0.776 8.420 7.865 -0.8914 0.7946 0.2975 +16722TIP3 OH2 4788 1.454 6.215 8.527 0.6801 -0.4518 -0.2327 +16722TIP3 H1 4789 1.548 6.229 8.521 0.6680 -0.1367 0.1972 +16722TIP3 H2 4790 1.416 6.302 8.512 0.5680 -0.0712 1.8827 +16723TIP3 OH2 4791 6.524 2.199 11.800 0.1231 -0.1994 -0.7392 +16723TIP3 H1 4792 6.459 2.199 11.731 0.6808 -0.2136 -1.2725 +16723TIP3 H2 4793 6.477 2.167 11.877 -0.4449 -0.3966 -1.1599 +16724TIP3 OH2 4794 0.310 4.636 14.835 0.5631 0.3184 0.2165 +16724TIP3 H1 4795 0.217 4.639 14.813 0.8234 -0.0563 -1.0148 +16724TIP3 H2 4796 0.317 4.686 14.917 -0.3954 2.2937 -0.8233 +16725TIP3 OH2 4797 11.428 9.514 14.165 0.1783 0.0224 0.6756 +16725TIP3 H1 4798 11.476 9.562 14.233 1.2278 0.1661 -0.1457 +16725TIP3 H2 4799 11.480 9.435 14.151 0.1921 0.1800 -0.2262 +16726TIP3 OH2 4800 5.946 10.804 7.892 0.1760 -0.4917 0.3609 +16726TIP3 H1 4801 6.016 10.863 7.918 0.6641 -0.4805 -0.9269 +16726TIP3 H2 4802 5.866 10.845 7.926 0.3857 1.4262 -1.3054 +16727TIP3 OH2 4803 9.193 3.352 10.186 0.0988 -0.5788 -0.3132 +16727TIP3 H1 4804 9.267 3.378 10.130 0.9086 -1.2676 0.4149 +16727TIP3 H2 4805 9.166 3.267 10.152 -0.1379 -0.4875 -0.3548 +16728TIP3 OH2 4806 1.973 0.466 13.826 0.5482 0.3896 -0.2918 +16728TIP3 H1 4807 2.024 0.438 13.902 -0.2673 1.3912 0.6602 +16728TIP3 H2 4808 1.905 0.399 13.817 1.3024 -0.3105 -0.8234 +16729TIP3 OH2 4809 2.833 1.529 10.352 0.0744 -0.0525 -0.4016 +16729TIP3 H1 4810 2.816 1.519 10.258 0.3791 -0.5647 -0.4043 +16729TIP3 H2 4811 2.842 1.440 10.384 -1.6517 0.0433 0.4355 +16730TIP3 OH2 4812 0.332 0.870 10.124 0.1711 -0.4819 0.8473 +16730TIP3 H1 4813 0.405 0.867 10.062 -0.4991 -0.6810 0.0471 +16730TIP3 H2 4814 0.300 0.960 10.119 -0.5729 -0.7744 0.0635 +16731TIP3 OH2 4815 3.770 9.788 9.801 -0.0196 0.5080 -0.1929 +16731TIP3 H1 4816 3.683 9.770 9.835 0.2743 1.5054 1.1955 +16731TIP3 H2 4817 3.757 9.803 9.708 -1.0455 -1.1312 -0.3437 +16732TIP3 OH2 4818 5.215 1.309 11.186 -0.3061 -0.7769 -0.2457 +16732TIP3 H1 4819 5.258 1.393 11.167 1.8680 -1.4428 1.3303 +16732TIP3 H2 4820 5.168 1.288 11.106 0.7881 0.9619 -1.4281 +16733TIP3 OH2 4821 6.432 7.035 9.936 0.5029 -1.0508 0.0489 +16733TIP3 H1 4822 6.504 7.097 9.947 0.1663 -0.8519 1.3092 +16733TIP3 H2 4823 6.473 6.956 9.902 0.8541 0.0035 -2.1829 +16734TIP3 OH2 4824 1.331 10.921 11.901 -0.4538 0.8866 0.1845 +16734TIP3 H1 4825 1.399 10.884 11.957 -2.1232 -1.4582 0.8139 +16734TIP3 H2 4826 1.308 11.005 11.942 1.4978 1.3935 0.3347 +16735TIP3 OH2 4827 8.581 7.543 7.434 -0.0580 -0.1397 -0.0729 +16735TIP3 H1 4828 8.675 7.537 7.417 0.1189 -0.3893 0.9721 +16735TIP3 H2 4829 8.543 7.560 7.347 0.9738 0.3558 -0.4525 +16736TIP3 OH2 4830 5.596 1.468 9.728 0.0446 0.0699 -0.8151 +16736TIP3 H1 4831 5.609 1.476 9.634 0.4186 0.0239 -0.7663 +16736TIP3 H2 4832 5.512 1.511 9.744 -0.2150 -0.2832 -1.2279 +16737TIP3 OH2 4833 2.359 9.566 9.666 -0.1058 0.2337 0.2122 +16737TIP3 H1 4834 2.449 9.566 9.698 0.2819 -0.7971 -0.7912 +16737TIP3 H2 4835 2.345 9.477 9.634 -1.4196 0.4338 0.1642 +16738TIP3 OH2 4836 7.422 9.512 20.081 0.2818 0.6339 -0.6041 +16738TIP3 H1 4837 7.381 9.513 20.167 0.6041 -1.3716 -0.3915 +16738TIP3 H2 4838 7.516 9.513 20.099 0.3484 0.9395 -0.9589 +16739TIP3 OH2 4839 7.806 9.174 14.241 0.1536 -0.1653 0.4111 +16739TIP3 H1 4840 7.879 9.226 14.274 0.5284 -0.0644 -0.5350 +16739TIP3 H2 4841 7.835 9.083 14.251 -0.5965 -0.2487 2.2818 +16740TIP3 OH2 4842 7.817 0.111 10.820 0.3489 0.2035 -0.0436 +16740TIP3 H1 4843 7.889 0.167 10.850 2.0234 -1.7175 -0.1855 +16740TIP3 H2 4844 7.748 0.171 10.795 0.6457 2.1022 3.1153 +16741TIP3 OH2 4845 0.480 0.787 10.708 0.1591 0.0977 -0.3434 +16741TIP3 H1 4846 0.515 0.869 10.743 1.0856 0.0087 -1.0388 +16741TIP3 H2 4847 0.554 0.728 10.708 -0.6557 -0.9902 0.8146 +16742TIP3 OH2 4848 8.098 1.856 10.490 0.0166 0.9156 -0.1664 +16742TIP3 H1 4849 8.134 1.831 10.575 -2.0852 1.7531 1.0647 +16742TIP3 H2 4850 8.024 1.797 10.476 0.4898 0.6141 -1.5753 +16743TIP3 OH2 4851 4.547 0.115 2.793 0.1617 0.0334 -0.3286 +16743TIP3 H1 4852 4.521 0.183 2.855 -0.4037 -1.8931 1.6750 +16743TIP3 H2 4853 4.467 0.095 2.744 -0.1382 -0.4161 0.3348 +16744TIP3 OH2 4854 1.215 9.544 8.482 -0.2287 0.0521 0.0959 +16744TIP3 H1 4855 1.296 9.575 8.440 -0.3611 -0.5684 -0.6512 +16744TIP3 H2 4856 1.145 9.578 8.428 -0.3515 -2.6802 -1.6651 +16745TIP3 OH2 4857 5.596 8.415 7.543 -0.3508 0.0632 0.1254 +16745TIP3 H1 4858 5.660 8.480 7.570 0.3471 -0.2323 -0.7846 +16745TIP3 H2 4859 5.514 8.444 7.584 0.0081 1.3407 -0.0215 +16746TIP3 OH2 4860 6.810 6.284 13.693 -0.9256 -0.3471 -0.9692 +16746TIP3 H1 4861 6.807 6.379 13.699 2.8304 -0.0903 -0.6934 +16746TIP3 H2 4862 6.719 6.257 13.679 -2.2548 3.1581 0.0302 +16747TIP3 OH2 4863 4.204 2.553 15.451 -0.3661 0.0034 -0.5885 +16747TIP3 H1 4864 4.294 2.556 15.418 0.0359 1.2694 0.5253 +16747TIP3 H2 4865 4.160 2.626 15.408 -0.9989 -0.8853 -1.4692 +16748TIP3 OH2 4866 6.458 7.519 11.110 -0.1402 -0.6263 0.7626 +16748TIP3 H1 4867 6.396 7.589 11.088 0.1252 -0.6789 -0.1811 +16748TIP3 H2 4868 6.422 7.480 11.190 0.1123 1.0813 1.7832 +16749TIP3 OH2 4869 5.019 3.629 10.832 -0.7406 -0.0030 -0.4223 +16749TIP3 H1 4870 5.104 3.632 10.787 -0.8445 -0.0144 -0.6238 +16749TIP3 H2 4871 4.963 3.579 10.772 0.2866 -4.1178 1.6784 +16750TIP3 OH2 4872 1.541 11.083 7.941 0.2701 0.2970 -0.5179 +16750TIP3 H1 4873 1.467 11.127 7.899 1.2498 0.1121 -2.5591 +16750TIP3 H2 4874 1.501 11.026 8.007 -1.1456 2.9024 1.0753 +16751TIP3 OH2 4875 1.373 3.374 12.993 -0.1877 -0.1935 0.6577 +16751TIP3 H1 4876 1.296 3.390 13.048 -0.1884 2.2430 0.0443 +16751TIP3 H2 4877 1.447 3.391 13.051 -0.1069 -1.1670 0.8576 +16752TIP3 OH2 4878 8.587 6.015 9.177 0.8312 0.1299 -0.1900 +16752TIP3 H1 4879 8.512 6.069 9.202 1.2042 0.8217 -0.5422 +16752TIP3 H2 4880 8.586 5.942 9.239 0.8437 1.0068 0.8686 +16753TIP3 OH2 4881 7.869 2.137 9.907 0.3922 0.1151 0.0422 +16753TIP3 H1 4882 7.807 2.178 9.968 2.2501 0.8028 1.5574 +16753TIP3 H2 4883 7.897 2.057 9.952 2.2403 0.9358 0.4601 +16754TIP3 OH2 4884 3.477 5.410 14.666 0.5730 -0.0119 0.2630 +16754TIP3 H1 4885 3.567 5.402 14.697 -0.0731 1.1613 2.6341 +16754TIP3 H2 4886 3.459 5.504 14.666 -0.4680 -0.1756 -0.8295 +16755TIP3 OH2 4887 7.697 1.167 9.818 0.3285 -0.8421 0.2780 +16755TIP3 H1 4888 7.675 1.098 9.880 1.1258 -1.5447 -0.1886 +16755TIP3 H2 4889 7.640 1.151 9.742 0.8230 -1.2726 -0.0101 +16756TIP3 OH2 4890 9.464 2.773 8.552 0.1419 0.5645 -0.7116 +16756TIP3 H1 4891 9.389 2.830 8.566 -0.5290 -0.2045 -1.0894 +16756TIP3 H2 4892 9.539 2.824 8.582 -0.4878 1.4754 -0.6549 +16757TIP3 OH2 4893 2.578 4.774 10.973 -0.3523 -0.4744 -0.0176 +16757TIP3 H1 4894 2.495 4.751 10.932 0.2545 -0.3763 -1.3735 +16757TIP3 H2 4895 2.632 4.808 10.901 0.9725 -0.8541 0.7475 +16758TIP3 OH2 4896 0.965 3.367 6.881 0.3969 -0.1705 -0.1230 +16758TIP3 H1 4897 1.021 3.293 6.859 -1.9435 -2.1602 0.2815 +16758TIP3 H2 4898 1.005 3.405 6.959 0.2989 -2.6120 1.2093 +16759TIP3 OH2 4899 9.865 9.044 12.865 -0.5721 0.4067 0.2429 +16759TIP3 H1 4900 9.831 9.037 12.955 3.3071 0.2977 1.8791 +16759TIP3 H2 4901 9.921 9.122 12.867 3.3260 -2.1293 -0.6048 +16760TIP3 OH2 4902 1.727 0.634 13.843 -0.3734 0.7522 -0.0579 +16760TIP3 H1 4903 1.815 0.628 13.881 0.0229 -0.0682 -1.0401 +16760TIP3 H2 4904 1.714 0.549 13.801 -1.4782 1.0143 -0.2582 +16761TIP3 OH2 4905 5.803 6.127 12.585 -0.1880 -0.2237 0.5774 +16761TIP3 H1 4906 5.818 6.194 12.652 -0.9400 0.3623 0.1796 +16761TIP3 H2 4907 5.773 6.176 12.509 2.5934 -0.6138 -0.9156 +16762TIP3 OH2 4908 10.399 9.141 11.826 0.2600 0.6269 -0.2798 +16762TIP3 H1 4909 10.362 9.184 11.903 1.2133 0.8731 0.0535 +16762TIP3 H2 4910 10.489 9.119 11.852 0.1335 -0.6076 -0.8176 +16763TIP3 OH2 4911 1.449 10.605 9.711 -0.5880 0.2720 0.4373 +16763TIP3 H1 4912 1.539 10.621 9.683 0.0922 -1.8150 1.2129 +16763TIP3 H2 4913 1.446 10.636 9.802 0.4643 -2.7306 1.6282 +16764TIP3 OH2 4914 6.600 7.087 8.834 -0.1489 -0.2185 -0.3302 +16764TIP3 H1 4915 6.536 7.017 8.819 -2.5023 0.7501 3.6371 +16764TIP3 H2 4916 6.549 7.168 8.828 1.2507 0.7848 0.6459 +16765TIP3 OH2 4917 1.757 5.869 8.201 0.0866 0.1297 -0.4057 +16765TIP3 H1 4918 1.729 5.792 8.151 0.4126 0.1808 -0.6694 +16765TIP3 H2 4919 1.826 5.836 8.259 0.6468 0.3326 -0.9385 +16766TIP3 OH2 4920 8.002 5.300 11.771 -0.1910 -0.1994 -0.2226 +16766TIP3 H1 4921 7.971 5.238 11.705 0.5367 -0.1395 -0.6370 +16766TIP3 H2 4922 7.923 5.340 11.806 -0.5620 2.0901 -3.2749 +16767TIP3 OH2 4923 11.067 11.479 9.680 -0.0573 0.4227 -0.5310 +16767TIP3 H1 4924 11.030 11.411 9.624 0.2969 0.4523 -0.8011 +16767TIP3 H2 4925 11.142 11.513 9.631 -0.2448 1.0237 -0.4012 +16768TIP3 OH2 4926 0.768 8.039 9.783 0.2371 0.1129 -0.1250 +16768TIP3 H1 4927 0.747 8.132 9.798 0.0731 0.5407 -2.5775 +16768TIP3 H2 4928 0.787 8.005 9.870 -0.7174 2.1934 0.9898 +16769TIP3 OH2 4929 1.494 9.168 13.818 -0.5582 -0.2436 -0.5204 +16769TIP3 H1 4930 1.484 9.133 13.729 -0.3741 2.1630 -1.5663 +16769TIP3 H2 4931 1.577 9.216 13.815 -0.7038 0.1167 0.8769 +16770TIP3 OH2 4932 9.736 9.324 11.919 -0.2533 -0.1503 0.2453 +16770TIP3 H1 4933 9.655 9.296 11.875 -0.5429 0.2656 0.5085 +16770TIP3 H2 4934 9.801 9.259 11.892 -0.5646 -0.2307 -0.3370 +16771TIP3 OH2 4935 4.662 2.340 11.409 -0.3428 0.3782 0.3781 +16771TIP3 H1 4936 4.754 2.366 11.412 0.1467 -1.2868 2.0991 +16771TIP3 H2 4937 4.645 2.324 11.316 1.0501 0.8706 0.0053 +16772TIP3 OH2 4938 8.297 1.878 8.083 0.6261 -0.6672 0.3079 +16772TIP3 H1 4939 8.377 1.836 8.050 -0.2274 -1.2393 -1.1209 +16772TIP3 H2 4940 8.229 1.851 8.022 -0.5322 0.4095 1.0798 +16773TIP3 OH2 4941 10.314 9.356 14.303 -0.0258 0.2312 -0.1001 +16773TIP3 H1 4942 10.396 9.402 14.281 1.1350 -1.4733 0.4996 +16773TIP3 H2 4943 10.342 9.269 14.332 -2.0340 -0.2301 0.6029 +16774TIP3 OH2 4944 3.860 6.647 11.835 -0.2032 -0.0072 -0.3529 +16774TIP3 H1 4945 3.773 6.658 11.875 -0.1327 -0.5968 -0.0248 +16774TIP3 H2 4946 3.888 6.560 11.864 0.6045 0.2813 -0.2523 +16775TIP3 OH2 4947 0.161 0.625 13.405 -0.6888 -0.2536 0.0147 +16775TIP3 H1 4948 0.082 0.647 13.356 0.4371 0.9262 -1.3813 +16775TIP3 H2 4949 0.181 0.535 13.378 0.4310 0.6636 -2.6064 +16776TIP3 OH2 4950 6.614 8.982 10.760 -0.2047 -0.3229 -0.3799 +16776TIP3 H1 4951 6.644 8.967 10.670 -2.2042 -0.4943 -1.0699 +16776TIP3 H2 4952 6.573 8.899 10.785 1.9638 -0.9365 1.4394 +16777TIP3 OH2 4953 5.214 11.386 7.253 0.0613 0.4473 -1.0601 +16777TIP3 H1 4954 5.234 11.293 7.262 -1.2695 0.2356 0.1095 +16777TIP3 H2 4955 5.119 11.389 7.238 -0.3375 1.6590 1.1742 +16778TIP3 OH2 4956 0.180 8.890 9.527 0.2703 -0.6183 0.3585 +16778TIP3 H1 4957 0.086 8.873 9.527 0.2318 -0.4343 0.8839 +16778TIP3 H2 4958 0.216 8.831 9.461 -0.0497 -1.6372 1.0615 +16779TIP3 OH2 4959 7.915 5.169 8.896 -0.3933 0.5045 0.6650 +16779TIP3 H1 4960 7.987 5.228 8.919 0.4545 0.0819 -0.7322 +16779TIP3 H2 4961 7.847 5.226 8.860 0.5075 0.6799 -0.8833 +16780TIP3 OH2 4962 3.645 2.081 8.586 0.0548 0.6328 -0.0178 +16780TIP3 H1 4963 3.614 2.149 8.525 1.1119 0.6619 -0.5416 +16780TIP3 H2 4964 3.709 2.126 8.640 1.6823 -0.2178 -1.1755 +16781TIP3 OH2 4965 9.279 2.926 12.280 -0.1106 0.0607 0.1584 +16781TIP3 H1 4966 9.362 2.960 12.245 0.1934 0.1959 0.9847 +16781TIP3 H2 4967 9.222 2.921 12.204 0.3427 0.9160 -0.2655 +16782TIP3 OH2 4968 2.128 7.941 13.447 -0.2331 -0.7744 -0.5011 +16782TIP3 H1 4969 2.159 7.862 13.491 0.9277 -0.0113 0.1104 +16782TIP3 H2 4970 2.177 8.012 13.489 -1.7988 0.3517 -0.5073 +16783TIP3 OH2 4971 8.012 10.186 8.042 -0.6465 0.2192 -0.2659 +16783TIP3 H1 4972 8.067 10.110 8.024 1.2590 1.0573 1.6608 +16783TIP3 H2 4973 8.022 10.242 7.965 0.4533 -0.0896 -0.3624 +16784TIP3 OH2 4974 2.126 5.078 9.915 -0.1720 -0.0378 0.4189 +16784TIP3 H1 4975 2.184 5.088 9.839 -1.0839 -1.8268 -0.5690 +16784TIP3 H2 4976 2.152 4.995 9.955 -0.8233 0.0564 1.0603 +16785TIP3 OH2 4977 9.119 9.406 8.880 0.3116 -0.6074 -0.1534 +16785TIP3 H1 4978 9.044 9.465 8.878 0.6472 0.0891 2.6884 +16785TIP3 H2 4979 9.143 9.403 8.973 3.5711 -1.1000 -0.9228 +16786TIP3 OH2 4980 7.055 9.897 12.178 -0.0651 0.2868 -0.7504 +16786TIP3 H1 4981 7.030 9.851 12.259 0.1797 0.0155 -0.8259 +16786TIP3 H2 4982 6.980 9.884 12.120 1.2018 -2.8359 -1.9477 +16787TIP3 OH2 4983 7.067 1.629 9.849 0.4937 0.0607 -0.0683 +16787TIP3 H1 4984 7.160 1.651 9.856 1.0292 -1.8724 -0.5033 +16787TIP3 H2 4985 7.050 1.576 9.927 -0.1758 0.1962 -0.1219 +16788TIP3 OH2 4986 9.331 0.573 8.623 0.4096 -0.0321 0.0369 +16788TIP3 H1 4987 9.319 0.554 8.716 1.8161 -1.0043 0.0434 +16788TIP3 H2 4988 9.377 0.658 8.622 -1.5220 1.0611 0.1376 +16789TIP3 OH2 4989 0.093 1.738 12.982 -0.4478 0.2201 -0.7171 +16789TIP3 H1 4990 0.042 1.682 12.923 -0.6583 2.1836 -2.5057 +16789TIP3 H2 4991 0.178 1.746 12.939 0.9218 -1.6382 1.3932 +16790TIP3 OH2 4992 2.699 4.285 11.576 0.1490 -0.1121 0.7139 +16790TIP3 H1 4993 2.705 4.376 11.545 0.1172 -0.2232 0.3771 +16790TIP3 H2 4994 2.614 4.281 11.620 1.1693 0.6669 2.8967 +16791TIP3 OH2 4995 10.605 9.373 12.579 -0.2960 -0.5850 0.3371 +16791TIP3 H1 4996 10.642 9.461 12.574 -2.8943 0.5442 -1.6482 +16791TIP3 H2 4997 10.667 9.324 12.633 2.1910 1.9466 0.0347 +16792TIP3 OH2 4998 1.894 9.684 8.822 -0.1609 -0.0055 0.6208 +16792TIP3 H1 4999 1.987 9.665 8.827 -0.1980 -0.1874 0.5969 +16792TIP3 H2 5000 1.890 9.780 8.818 0.2599 0.0158 -3.6793 +16793TIP3 OH2 5001 4.930 10.240 7.767 0.0149 0.1780 -0.5672 +16793TIP3 H1 5002 4.868 10.267 7.835 -0.5694 -1.0368 -0.5822 +16793TIP3 H2 5003 4.929 10.311 7.703 -0.5559 0.6590 -0.0318 +16794TIP3 OH2 5004 0.283 6.232 10.018 0.5969 0.4364 0.8042 +16794TIP3 H1 5005 0.352 6.184 9.973 0.2078 -0.3226 1.0066 +16794TIP3 H2 5006 0.271 6.311 9.966 0.2528 -0.3623 -0.3552 +16795TIP3 OH2 5007 2.459 0.227 9.846 -0.3129 0.2098 -0.1484 +16795TIP3 H1 5008 2.461 0.156 9.910 -0.3624 -0.8433 -1.2886 +16795TIP3 H2 5009 2.367 0.253 9.842 -0.5035 -0.5175 -0.6338 +16796TIP3 OH2 5010 3.144 3.199 14.566 -0.1676 -0.6194 -0.1133 +16796TIP3 H1 5011 3.050 3.196 14.586 -0.1925 0.5243 -0.0069 +16796TIP3 H2 5012 3.150 3.162 14.478 -0.5652 -1.8041 0.3393 +16797TIP3 OH2 5013 7.818 3.988 9.888 0.0083 0.3092 0.2094 +16797TIP3 H1 5014 7.735 3.944 9.906 -0.2666 1.1525 1.1032 +16797TIP3 H2 5015 7.885 3.925 9.915 -0.3696 0.1686 0.8498 +16798TIP3 OH2 5016 0.530 6.950 14.215 0.1752 -0.3239 -0.3214 +16798TIP3 H1 5017 0.435 6.959 14.216 0.1426 -0.5419 -1.0178 +16798TIP3 H2 5018 0.546 6.868 14.169 0.6964 -0.3952 -0.0194 +16799TIP3 OH2 5019 0.889 3.854 6.866 -0.1946 -0.0958 -0.0467 +16799TIP3 H1 5020 0.826 3.901 6.810 1.2118 0.5451 -1.1422 +16799TIP3 H2 5021 0.858 3.764 6.866 -1.2006 0.2294 -0.4241 +16800TIP3 OH2 5022 10.260 9.946 8.518 -0.1311 -0.2343 -0.2331 +16800TIP3 H1 5023 10.204 9.894 8.576 1.0000 0.2252 1.3608 +16800TIP3 H2 5024 10.282 9.886 8.447 -1.5184 -0.8520 -0.1866 +16801TIP3 OH2 5025 1.190 9.822 9.985 -0.1642 0.7022 -0.8269 +16801TIP3 H1 5026 1.146 9.777 9.913 -0.2946 -1.1873 0.3620 +16801TIP3 H2 5027 1.126 9.886 10.016 -0.3150 1.1405 -1.9925 +16802TIP3 OH2 5028 10.265 2.715 13.068 -0.8571 -0.6845 0.2122 +16802TIP3 H1 5029 10.292 2.631 13.105 -1.9748 -1.0864 0.1528 +16802TIP3 H2 5030 10.213 2.756 13.137 -0.1291 0.0713 0.3261 +16803TIP3 OH2 5031 0.356 7.171 7.963 -0.3356 -0.1118 -0.3312 +16803TIP3 H1 5032 0.331 7.162 7.871 -2.2096 -0.4570 0.1664 +16803TIP3 H2 5033 0.426 7.106 7.975 1.2037 1.1601 -1.8984 +16804TIP3 OH2 5034 10.589 2.399 11.977 0.5388 -0.2569 -0.0051 +16804TIP3 H1 5035 10.538 2.466 12.022 -2.0843 -1.2917 -1.2674 +16804TIP3 H2 5036 10.621 2.342 12.047 2.0699 1.6922 1.0070 +16805TIP3 OH2 5037 2.322 8.589 12.007 0.4679 0.3610 -0.7615 +16805TIP3 H1 5038 2.327 8.536 11.927 -3.2683 -0.8948 -0.3210 +16805TIP3 H2 5039 2.381 8.663 11.989 -0.5119 0.4110 -4.9301 +16806TIP3 OH2 5040 4.451 9.492 9.740 0.0208 0.0705 -0.2603 +16806TIP3 H1 5041 4.472 9.534 9.657 1.2547 1.3918 0.6434 +16806TIP3 H2 5042 4.492 9.406 9.735 -0.2309 -0.0072 -1.1446 +16807TIP3 OH2 5043 2.900 7.290 9.369 -0.1995 -0.5966 0.0334 +16807TIP3 H1 5044 2.816 7.286 9.325 -0.0446 0.7846 -0.4437 +16807TIP3 H2 5045 2.939 7.372 9.340 0.8440 -0.6768 1.0911 +16808TIP3 OH2 5046 4.503 10.100 10.093 -0.0965 -0.0283 0.4706 +16808TIP3 H1 5047 4.515 10.027 10.032 0.0027 -0.5225 1.0703 +16808TIP3 H2 5048 4.427 10.075 10.146 0.3851 -0.0467 1.1694 +16809TIP3 OH2 5049 8.246 9.645 8.838 -0.8009 0.4292 -0.6828 +16809TIP3 H1 5050 8.303 9.646 8.916 1.5856 0.5861 -2.3010 +16809TIP3 H2 5051 8.282 9.576 8.783 -1.8819 0.9040 -2.0355 +16810TIP3 OH2 5052 10.790 6.434 11.319 0.1603 0.2347 0.0869 +16810TIP3 H1 5053 10.753 6.414 11.405 -2.1809 0.7810 -0.7174 +16810TIP3 H2 5054 10.848 6.508 11.336 -0.1748 0.2686 1.2257 +16811TIP3 OH2 5055 9.690 1.209 7.784 -0.6703 -0.4675 -0.2701 +16811TIP3 H1 5056 9.678 1.213 7.689 1.5731 0.4064 -0.5566 +16811TIP3 H2 5057 9.761 1.146 7.797 -1.5598 -1.2793 0.9403 +16812TIP3 OH2 5058 9.203 2.262 8.868 0.2426 0.3813 0.3047 +16812TIP3 H1 5059 9.232 2.205 8.797 0.0821 -0.5703 0.9818 +16812TIP3 H2 5060 9.284 2.297 8.905 0.3602 0.3011 0.1248 +16813TIP3 OH2 5061 5.853 2.890 13.961 -0.1916 -1.1493 0.1355 +16813TIP3 H1 5062 5.806 2.813 13.930 -1.1758 -1.1903 1.5886 +16813TIP3 H2 5063 5.881 2.935 13.882 -0.7008 -2.3440 -0.7514 +16814TIP3 OH2 5064 0.253 2.632 9.011 -0.4320 0.2030 -0.6927 +16814TIP3 H1 5065 0.275 2.542 9.035 -0.0808 -0.1493 -2.2198 +16814TIP3 H2 5066 0.331 2.664 8.966 -0.4341 1.3999 0.1145 +16815TIP3 OH2 5067 5.278 9.631 8.806 -0.1441 0.6807 0.2303 +16815TIP3 H1 5068 5.347 9.629 8.739 -0.6934 0.4848 -0.3454 +16815TIP3 H2 5069 5.295 9.555 8.861 -0.4777 0.0467 -0.5184 +16816TIP3 OH2 5070 10.652 5.131 14.547 -0.9085 -0.0713 -0.1156 +16816TIP3 H1 5071 10.734 5.170 14.519 -1.9348 2.0893 -0.3621 +16816TIP3 H2 5072 10.654 5.135 14.642 -0.6588 -0.1738 -0.1180 +16817TIP3 OH2 5073 3.594 2.875 14.958 0.0046 -0.1775 0.0421 +16817TIP3 H1 5074 3.643 2.821 14.896 2.2463 4.1981 -2.4351 +16817TIP3 H2 5075 3.513 2.896 14.911 -0.2849 -0.3012 0.4793 +16818TIP3 OH2 5076 7.877 5.539 9.153 -0.0314 -0.2342 -0.5528 +16818TIP3 H1 5077 7.936 5.469 9.128 1.5052 -0.1735 2.4515 +16818TIP3 H2 5078 7.790 5.499 9.152 0.7117 -1.9594 0.2323 +16819TIP3 OH2 5079 8.256 10.060 8.990 0.0180 0.0873 0.1932 +16819TIP3 H1 5080 8.349 10.040 8.999 0.4264 1.4179 -0.7145 +16819TIP3 H2 5081 8.227 10.008 8.915 -0.0174 -0.4143 0.5453 +16820TIP3 OH2 5082 7.832 9.626 10.624 0.1230 -0.4757 -0.2522 +16820TIP3 H1 5083 7.772 9.581 10.564 0.2724 -0.0223 -0.7495 +16820TIP3 H2 5084 7.919 9.593 10.600 0.2554 0.2272 -0.7618 +16821TIP3 OH2 5085 0.571 2.882 9.366 -0.0840 0.2249 0.6283 +16821TIP3 H1 5086 0.640 2.894 9.431 -1.4604 -1.4400 2.5244 +16821TIP3 H2 5087 0.577 2.790 9.341 -0.1606 0.6258 -0.9897 +16822TIP3 OH2 5088 1.146 4.259 12.469 0.1254 -0.4321 -0.1204 +16822TIP3 H1 5089 1.060 4.219 12.480 -1.3713 1.5423 -3.3004 +16822TIP3 H2 5090 1.202 4.186 12.441 -1.1879 -1.3060 -0.5978 +16823TIP3 OH2 5091 5.970 6.103 14.709 0.5172 0.1044 0.2498 +16823TIP3 H1 5092 5.993 6.062 14.792 -0.4129 0.6467 0.7886 +16823TIP3 H2 5093 5.880 6.076 14.692 1.0170 -0.8301 -1.1063 +16824TIP3 OH2 5094 10.117 5.552 11.988 -0.1143 -0.3242 0.0629 +16824TIP3 H1 5095 10.170 5.473 11.996 -0.1833 -0.4322 -0.4954 +16824TIP3 H2 5096 10.045 5.526 11.930 0.3418 0.3926 -0.8445 +16825TIP3 OH2 5097 8.582 0.317 2.289 0.6799 0.3310 0.0395 +16825TIP3 H1 5098 8.535 0.351 2.212 0.2024 0.5697 0.4348 +16825TIP3 H2 5099 8.639 0.388 2.316 0.4898 0.4244 0.1985 +16826TIP3 OH2 5100 4.675 10.717 7.743 -0.1778 0.7930 0.7728 +16826TIP3 H1 5101 4.611 10.758 7.685 0.3168 0.5502 0.0489 +16826TIP3 H2 5102 4.635 10.632 7.764 -0.4593 0.9721 0.9755 +16827TIP3 OH2 5103 4.434 6.212 9.230 0.1828 -0.9860 0.3151 +16827TIP3 H1 5104 4.448 6.128 9.186 -1.1458 -1.2053 0.2669 +16827TIP3 H2 5105 4.340 6.214 9.248 0.2917 0.2436 0.8331 +16828TIP3 OH2 5106 9.353 6.195 13.870 -0.2607 0.1302 0.2614 +16828TIP3 H1 5107 9.358 6.107 13.833 -0.9770 0.1019 0.2246 +16828TIP3 H2 5108 9.387 6.252 13.802 -0.3848 -0.0543 0.0431 +16829TIP3 OH2 5109 5.324 10.890 9.132 0.1275 0.0530 -0.9012 +16829TIP3 H1 5110 5.362 10.857 9.050 -1.4219 -0.9990 -1.2363 +16829TIP3 H2 5111 5.260 10.824 9.157 0.5697 0.3450 1.1986 +16830TIP3 OH2 5112 2.718 11.059 18.959 0.1706 0.1236 0.2782 +16830TIP3 H1 5113 2.683 11.089 18.875 -0.7939 -1.6666 -0.0070 +16830TIP3 H2 5114 2.760 10.975 18.940 -0.5483 -0.5863 1.6597 +16831TIP3 OH2 5115 11.356 11.178 9.387 0.0745 0.8346 0.6093 +16831TIP3 H1 5116 11.451 11.170 9.398 0.0573 0.2981 0.3922 +16831TIP3 H2 5117 11.341 11.272 9.377 0.6187 0.9016 0.3815 +16832TIP3 OH2 5118 3.962 5.345 11.554 0.5036 0.4719 0.3157 +16832TIP3 H1 5119 3.962 5.263 11.604 1.5679 0.4144 0.2518 +16832TIP3 H2 5120 3.983 5.318 11.465 -2.9880 0.3666 -0.6381 +16833TIP3 OH2 5121 8.214 7.215 8.421 0.4226 -0.1363 -0.1679 +16833TIP3 H1 5122 8.223 7.120 8.429 1.3875 -0.1951 -1.5760 +16833TIP3 H2 5123 8.196 7.245 8.510 -1.4013 -1.7653 0.0787 +16834TIP3 OH2 5124 10.467 7.673 8.299 -0.4070 -0.6250 0.1294 +16834TIP3 H1 5125 10.538 7.689 8.362 1.3659 -0.6237 -1.7591 +16834TIP3 H2 5126 10.405 7.744 8.313 0.7111 0.2428 0.8185 +16835TIP3 OH2 5127 6.020 7.181 9.575 -0.0244 0.6100 1.0982 +16835TIP3 H1 5128 6.115 7.171 9.575 -0.0365 0.5094 1.0092 +16835TIP3 H2 5129 5.996 7.175 9.668 0.0221 0.3340 1.0916 +16836TIP3 OH2 5130 11.382 8.458 9.589 -0.4823 -0.1305 0.6576 +16836TIP3 H1 5131 11.379 8.541 9.637 0.3966 0.2246 0.1232 +16836TIP3 H2 5132 11.294 8.423 9.597 -0.4327 0.0311 2.3328 +16837TIP3 OH2 5133 4.583 10.590 10.608 -0.4334 -0.3773 -0.1621 +16837TIP3 H1 5134 4.654 10.639 10.565 -0.8521 1.7598 1.4494 +16837TIP3 H2 5135 4.539 10.545 10.536 0.8135 0.5412 -1.5635 +16838TIP3 OH2 5136 9.347 1.685 11.269 0.5536 0.5141 -0.1036 +16838TIP3 H1 5137 9.322 1.673 11.177 -0.0294 -0.4294 0.1712 +16838TIP3 H2 5138 9.264 1.686 11.316 0.9351 -2.1687 0.7683 +16839TIP3 OH2 5139 7.633 3.081 8.632 -0.3406 0.4983 0.2937 +16839TIP3 H1 5140 7.664 3.153 8.577 0.0707 -0.3474 -0.6142 +16839TIP3 H2 5141 7.672 3.098 8.718 2.1191 -0.1475 -0.6191 +16840TIP3 OH2 5142 7.203 0.250 11.527 -0.9119 1.0926 -0.6941 +16840TIP3 H1 5143 7.279 0.307 11.528 -2.5575 3.4378 0.2419 +16840TIP3 H2 5144 7.210 0.201 11.445 2.2991 0.0895 0.0283 +16841TIP3 OH2 5145 9.239 9.252 14.640 -0.7393 0.2780 -0.0251 +16841TIP3 H1 5146 9.166 9.263 14.701 0.0230 1.9549 0.6371 +16841TIP3 H2 5147 9.294 9.329 14.654 1.9375 -1.6108 0.5211 +16842TIP3 OH2 5148 5.176 4.342 11.552 0.0606 -0.4525 0.1476 +16842TIP3 H1 5149 5.220 4.318 11.471 1.1309 -0.7792 0.8081 +16842TIP3 H2 5150 5.127 4.421 11.530 -0.0103 -0.7720 -0.9207 +16843TIP3 OH2 5151 11.271 2.804 12.807 0.1930 0.6462 0.4158 +16843TIP3 H1 5152 11.215 2.739 12.763 1.5082 -0.8995 0.9261 +16843TIP3 H2 5153 11.292 2.867 12.738 0.6941 -0.7073 -0.7241 +16844TIP3 OH2 5154 9.781 4.261 12.906 0.3161 -0.0507 -0.3846 +16844TIP3 H1 5155 9.738 4.186 12.865 -0.5242 0.0117 0.3563 +16844TIP3 H2 5156 9.721 4.288 12.976 1.2695 0.4341 0.2680 +16845TIP3 OH2 5157 0.427 8.209 11.858 -0.2573 0.4610 -0.3469 +16845TIP3 H1 5158 0.504 8.267 11.854 -0.0144 0.1172 -0.7269 +16845TIP3 H2 5159 0.451 8.134 11.803 -0.1489 -0.4914 0.9545 +16846TIP3 OH2 5160 2.184 5.302 9.545 -0.1030 -0.1728 0.1361 +16846TIP3 H1 5161 2.124 5.376 9.552 -0.6602 -0.6735 0.8567 +16846TIP3 H2 5162 2.217 5.306 9.455 -0.4377 0.7017 0.0427 +16847TIP3 OH2 5163 11.379 2.898 9.785 -0.5507 -0.3793 -0.1725 +16847TIP3 H1 5164 11.455 2.950 9.812 -1.5096 0.4918 0.9515 +16847TIP3 H2 5165 11.380 2.902 9.689 0.5778 -0.0291 -0.1572 +16848TIP3 OH2 5166 6.915 1.755 8.294 -0.5959 -0.2215 -0.3735 +16848TIP3 H1 5167 6.910 1.700 8.373 0.6343 -0.2577 -0.3121 +16848TIP3 H2 5168 6.841 1.725 8.241 -1.6779 0.0584 0.9088 +16849TIP3 OH2 5169 7.284 8.812 13.117 0.9817 0.1624 -0.0766 +16849TIP3 H1 5170 7.202 8.764 13.124 0.4834 1.2602 3.2176 +16849TIP3 H2 5171 7.351 8.747 13.138 0.5441 0.2083 1.5769 +16850TIP3 OH2 5172 10.733 5.654 8.749 0.2321 -0.2278 -0.4531 +16850TIP3 H1 5173 10.792 5.722 8.718 1.6460 -0.8626 0.7455 +16850TIP3 H2 5174 10.654 5.665 8.697 1.0999 1.1723 -1.5248 +16851TIP3 OH2 5175 2.117 9.209 11.648 0.0723 0.9192 0.1838 +16851TIP3 H1 5176 2.074 9.283 11.605 2.2972 1.8162 -0.6481 +16851TIP3 H2 5177 2.201 9.244 11.678 1.3500 -1.3320 -0.5355 +16852TIP3 OH2 5178 1.146 9.480 8.931 -0.3106 -0.4297 -0.2299 +16852TIP3 H1 5179 1.145 9.414 9.001 0.1914 0.4477 0.6276 +16852TIP3 H2 5180 1.192 9.438 8.859 1.1889 -0.5736 0.7686 +16853TIP3 OH2 5181 8.044 4.806 15.611 0.0994 0.8440 -0.1979 +16853TIP3 H1 5182 7.999 4.888 15.629 -1.2472 -0.0340 0.6606 +16853TIP3 H2 5183 8.001 4.771 15.533 -0.1511 0.3982 0.1351 +16854TIP3 OH2 5184 7.574 0.692 11.200 -0.1524 0.0243 0.4944 +16854TIP3 H1 5185 7.531 0.633 11.262 -1.4209 0.0836 -0.2877 +16854TIP3 H2 5186 7.534 0.777 11.216 -0.2254 0.1171 -0.1345 +16855TIP3 OH2 5187 1.298 0.853 9.975 0.0833 0.3288 0.7429 +16855TIP3 H1 5188 1.365 0.874 9.910 0.5391 1.6302 1.5981 +16855TIP3 H2 5189 1.257 0.772 9.942 0.6523 0.6597 -0.8624 +16856TIP3 OH2 5190 3.705 7.872 11.815 -0.3961 -0.0245 0.5722 +16856TIP3 H1 5191 3.761 7.802 11.849 0.3720 0.0105 -0.5516 +16856TIP3 H2 5192 3.762 7.949 11.810 -0.4392 -0.0508 -0.8062 +16857TIP3 OH2 5193 9.375 7.751 11.429 -0.5680 0.1003 -0.4534 +16857TIP3 H1 5194 9.316 7.778 11.358 -1.1227 1.1228 0.3643 +16857TIP3 H2 5195 9.366 7.821 11.494 0.3592 -0.5412 0.3744 +16858TIP3 OH2 5196 9.210 8.892 13.282 0.2012 -0.7488 0.1322 +16858TIP3 H1 5197 9.177 8.822 13.339 0.7640 0.2439 1.7545 +16858TIP3 H2 5198 9.293 8.917 13.321 1.4043 -1.0637 -2.0674 +16859TIP3 OH2 5199 2.698 10.118 13.469 0.0458 -0.0162 -0.0017 +16859TIP3 H1 5200 2.644 10.130 13.548 -1.0455 0.9514 -0.8652 +16859TIP3 H2 5201 2.703 10.205 13.430 -0.2564 -0.6480 -1.5193 +16860TIP3 OH2 5202 1.883 10.360 9.613 0.0540 0.2610 0.2813 +16860TIP3 H1 5203 1.817 10.341 9.680 -0.0745 -0.2262 0.0238 +16860TIP3 H2 5204 1.912 10.274 9.583 0.1254 0.4757 -0.2789 +16861TIP3 OH2 5205 9.945 2.680 10.802 0.2215 0.3563 -0.2688 +16861TIP3 H1 5206 9.965 2.723 10.719 -0.3750 -0.9334 -1.1164 +16861TIP3 H2 5207 9.859 2.640 10.788 -0.4635 1.1385 1.4022 +16862TIP3 OH2 5208 7.242 4.580 10.766 -0.0940 -0.2936 0.0667 +16862TIP3 H1 5209 7.335 4.578 10.788 -0.4669 -1.4674 1.7146 +16862TIP3 H2 5210 7.199 4.531 10.836 -2.1644 1.6582 0.2814 +16863TIP3 OH2 5211 1.104 1.704 11.880 0.2065 -0.0460 -0.1122 +16863TIP3 H1 5212 1.160 1.636 11.843 2.0614 0.8625 0.8412 +16863TIP3 H2 5213 1.015 1.676 11.861 0.9420 -2.1837 -0.6558 +16864TIP3 OH2 5214 9.600 8.344 12.883 0.3284 0.8308 0.5202 +16864TIP3 H1 5215 9.594 8.254 12.852 1.3960 0.8719 0.1582 +16864TIP3 H2 5216 9.677 8.345 12.939 0.4543 1.5629 0.3453 +16865TIP3 OH2 5217 6.652 5.592 9.226 0.3420 0.0094 0.0252 +16865TIP3 H1 5218 6.604 5.670 9.255 -2.3487 -1.5400 0.0963 +16865TIP3 H2 5219 6.680 5.613 9.137 -0.4041 1.0197 0.0087 +16866TIP3 OH2 5220 11.539 11.492 11.091 -0.4140 0.4549 -0.5746 +16866TIP3 H1 5221 11.499 11.409 11.116 -1.4161 0.8304 -0.8457 +16866TIP3 H2 5222 11.630 11.471 11.072 -0.9355 -0.8209 -1.8423 +16867TIP3 OH2 5223 4.369 4.081 12.570 -0.3450 0.4389 0.1098 +16867TIP3 H1 5224 4.319 4.065 12.650 0.3732 0.1721 0.5070 +16867TIP3 H2 5225 4.354 4.002 12.517 -0.9786 0.7000 -0.1104 +16868TIP3 OH2 5226 4.116 1.108 11.794 -0.1185 0.8403 0.2887 +16868TIP3 H1 5227 4.043 1.165 11.769 -0.0636 0.6523 -0.3217 +16868TIP3 H2 5228 4.159 1.087 11.711 -0.6725 -0.8339 0.3806 +16869TIP3 OH2 5229 6.627 4.576 10.513 -0.1594 0.2349 -0.2625 +16869TIP3 H1 5230 6.652 4.643 10.578 1.1458 0.5156 -1.0258 +16869TIP3 H2 5231 6.579 4.625 10.446 -2.3736 -0.2044 0.8913 +16870TIP3 OH2 5232 4.306 11.112 12.690 -0.3688 -0.5310 0.0058 +16870TIP3 H1 5233 4.306 11.129 12.596 -0.9673 -0.4082 0.0276 +16870TIP3 H2 5234 4.284 11.019 12.698 0.7717 -0.8161 -0.0178 +16871TIP3 OH2 5235 5.248 2.741 14.443 0.0889 0.2742 -0.0162 +16871TIP3 H1 5236 5.220 2.819 14.395 -0.9367 0.0108 0.1302 +16871TIP3 H2 5237 5.257 2.673 14.376 -0.2162 0.2025 0.0161 +16872TIP3 OH2 5238 6.421 0.120 8.129 0.0346 0.0426 0.1239 +16872TIP3 H1 5239 6.426 0.047 8.191 3.4597 -0.5863 -0.6929 +16872TIP3 H2 5240 6.430 0.079 8.043 -1.0715 1.2240 -0.5980 +16873TIP3 OH2 5241 8.217 8.830 9.995 -0.1667 -0.1715 -0.1109 +16873TIP3 H1 5242 8.259 8.912 9.969 -0.3300 -0.6784 -2.1267 +16873TIP3 H2 5243 8.290 8.770 10.013 -0.0479 -0.0468 -0.1739 +16874TIP3 OH2 5244 11.384 8.152 10.627 -0.0956 -0.1177 0.1833 +16874TIP3 H1 5245 11.431 8.081 10.671 1.5046 0.9719 0.3426 +16874TIP3 H2 5246 11.293 8.125 10.627 0.6877 -3.3046 -1.8979 +16875TIP3 OH2 5247 8.765 9.470 9.953 -0.4658 0.5080 -0.7842 +16875TIP3 H1 5248 8.713 9.483 9.873 -1.4294 -3.3678 -0.9673 +16875TIP3 H2 5249 8.701 9.441 10.018 0.7038 1.0931 0.6702 +16876TIP3 OH2 5250 7.395 2.373 8.367 0.5665 -0.0865 0.0981 +16876TIP3 H1 5251 7.340 2.296 8.354 -0.4965 0.4828 1.1032 +16876TIP3 H2 5252 7.418 2.370 8.460 1.3276 0.2930 -0.0729 +16877TIP3 OH2 5253 11.315 0.436 8.002 0.1565 0.3742 -0.9008 +16877TIP3 H1 5254 11.394 0.474 7.963 0.2394 1.8466 0.6080 +16877TIP3 H2 5255 11.348 0.368 8.061 0.3100 0.9154 -0.3527 +16878TIP3 OH2 5256 6.212 0.421 12.972 -0.0564 -0.0373 -0.3885 +16878TIP3 H1 5257 6.145 0.356 12.949 -0.2931 1.1487 -3.4476 +16878TIP3 H2 5258 6.270 0.425 12.896 1.4983 1.4748 0.7836 +16879TIP3 OH2 5259 0.971 6.696 13.510 0.5152 -0.0206 0.4667 +16879TIP3 H1 5260 0.917 6.622 13.537 0.2619 0.4444 1.2710 +16879TIP3 H2 5261 1.061 6.663 13.514 0.4160 -0.2387 1.0051 +16880TIP3 OH2 5262 1.556 1.749 8.105 -0.6160 0.5462 -0.6285 +16880TIP3 H1 5263 1.521 1.743 8.194 -0.0785 1.4662 -0.3399 +16880TIP3 H2 5264 1.633 1.692 8.106 -0.9280 0.1131 -0.6807 +16881TIP3 OH2 5265 8.654 10.253 14.192 1.2448 0.3972 -0.3438 +16881TIP3 H1 5266 8.715 10.298 14.251 1.3942 -0.3589 0.0882 +16881TIP3 H2 5267 8.569 10.292 14.211 1.2163 -0.1492 0.7000 +16882TIP3 OH2 5268 4.468 9.811 11.870 -0.0111 0.6834 -0.1497 +16882TIP3 H1 5269 4.434 9.733 11.914 -0.1694 0.2370 -1.0291 +16882TIP3 H2 5270 4.418 9.884 11.907 -1.7751 0.0829 -1.2281 +16883TIP3 OH2 5271 10.390 8.953 15.313 0.6414 -0.3416 0.4800 +16883TIP3 H1 5272 10.452 9.017 15.347 -0.3342 0.7375 0.3226 +16883TIP3 H2 5273 10.333 8.934 15.388 -0.6729 1.0047 -0.1216 +16884TIP3 OH2 5274 4.226 2.172 14.455 -0.3863 0.2111 -0.1490 +16884TIP3 H1 5275 4.257 2.251 14.411 -2.2012 0.6390 -0.7741 +16884TIP3 H2 5276 4.198 2.201 14.541 0.5780 -0.1071 0.2851 +16885TIP3 OH2 5277 3.037 8.051 8.671 0.6565 0.2974 0.5194 +16885TIP3 H1 5278 3.093 8.086 8.742 -0.4000 0.4910 1.2820 +16885TIP3 H2 5279 2.989 8.127 8.640 -0.1358 -0.0915 0.7692 +16886TIP3 OH2 5280 1.497 2.268 12.767 0.8480 0.5435 0.1165 +16886TIP3 H1 5281 1.525 2.334 12.831 0.7545 -0.2359 0.9876 +16886TIP3 H2 5282 1.446 2.205 12.818 1.7769 -0.7360 -0.4786 +16887TIP3 OH2 5283 7.671 4.996 12.224 -0.2593 0.1087 -0.0275 +16887TIP3 H1 5284 7.626 4.912 12.235 0.6509 -0.4671 -0.6132 +16887TIP3 H2 5285 7.621 5.057 12.279 -0.6860 -0.8965 0.7345 +16888TIP3 OH2 5286 5.795 11.164 9.508 -0.1100 0.2505 0.2212 +16888TIP3 H1 5287 5.792 11.187 9.601 0.1525 -0.4836 0.4149 +16888TIP3 H2 5288 5.704 11.171 9.478 -0.2975 -0.1603 0.6920 +16889TIP3 OH2 5289 11.349 2.569 7.695 -0.4365 -0.2852 -0.0838 +16889TIP3 H1 5290 11.312 2.614 7.619 0.0262 -1.3175 -0.9479 +16889TIP3 H2 5291 11.325 2.477 7.683 0.0739 -0.5415 0.7504 +16890TIP3 OH2 5292 8.881 8.941 12.250 -0.0666 -0.6137 0.2030 +16890TIP3 H1 5293 8.957 8.908 12.297 0.6583 0.2018 -0.3739 +16890TIP3 H2 5294 8.853 8.868 12.195 0.2462 -0.9431 0.4791 +16891TIP3 OH2 5295 7.768 8.880 14.939 0.0178 -0.1970 0.3767 +16891TIP3 H1 5296 7.701 8.942 14.911 -0.4302 -1.3856 -1.3459 +16891TIP3 H2 5297 7.851 8.926 14.929 -0.3164 0.1730 -0.7603 +16892TIP3 OH2 5298 1.866 0.494 10.077 -0.3385 0.1642 -0.3035 +16892TIP3 H1 5299 1.780 0.526 10.102 -0.6893 -1.9527 1.5318 +16892TIP3 H2 5300 1.850 0.406 10.041 0.8118 0.8456 -2.6929 +16893TIP3 OH2 5301 5.876 2.116 10.873 -0.3193 0.1412 0.1983 +16893TIP3 H1 5302 5.961 2.127 10.830 -0.7403 1.5706 -0.3258 +16893TIP3 H2 5303 5.889 2.152 10.961 -0.4250 0.5056 0.0649 +16894TIP3 OH2 5304 11.009 9.917 12.153 -0.3807 0.3669 0.0173 +16894TIP3 H1 5305 11.073 9.969 12.104 0.8189 -0.9125 0.1690 +16894TIP3 H2 5306 10.987 9.845 12.093 0.0520 -0.4411 0.8130 +16895TIP3 OH2 5307 9.697 4.859 7.883 -0.6585 -0.4542 0.3524 +16895TIP3 H1 5308 9.710 4.793 7.815 -1.6954 -0.0046 -0.3177 +16895TIP3 H2 5309 9.687 4.941 7.835 0.5177 0.1985 1.1653 +16896TIP3 OH2 5310 9.481 5.150 7.853 0.4555 -0.4187 -0.5879 +16896TIP3 H1 5311 9.397 5.187 7.828 -0.6561 -2.8364 -0.6152 +16896TIP3 H2 5312 9.517 5.114 7.772 1.7639 0.9603 -0.6662 +16897TIP3 OH2 5313 4.234 7.296 8.472 -0.2242 0.0667 -0.6923 +16897TIP3 H1 5314 4.262 7.377 8.429 0.5302 -0.1168 -0.5623 +16897TIP3 H2 5315 4.183 7.250 8.405 0.4663 0.0471 -1.2156 +16898TIP3 OH2 5316 2.891 3.330 8.804 -0.7590 0.3814 -0.4950 +16898TIP3 H1 5317 2.936 3.252 8.836 -1.0931 0.0523 -0.8246 +16898TIP3 H2 5318 2.891 3.321 8.709 0.1042 1.2828 -0.6077 +16899TIP3 OH2 5319 8.589 4.551 13.324 0.4300 -0.2431 -0.1305 +16899TIP3 H1 5320 8.500 4.520 13.339 0.1840 -0.8447 -2.4491 +16899TIP3 H2 5321 8.639 4.472 13.305 1.2934 0.1715 0.3500 +16900TIP3 OH2 5322 9.634 0.917 12.760 -0.0774 -0.1715 0.2552 +16900TIP3 H1 5323 9.577 0.930 12.835 -0.4474 0.2057 -0.0805 +16900TIP3 H2 5324 9.574 0.897 12.688 0.2870 -0.7523 0.1095 +16901TIP3 OH2 5325 2.442 2.325 14.841 0.1654 -0.1388 -0.0378 +16901TIP3 H1 5326 2.375 2.360 14.900 -1.4724 -0.8301 -1.4321 +16901TIP3 H2 5327 2.476 2.248 14.887 0.4325 0.5144 0.9096 +16902TIP3 OH2 5328 11.238 9.971 9.623 -0.4848 -0.0042 -0.3159 +16902TIP3 H1 5329 11.218 10.047 9.569 0.0438 -0.1982 -0.7984 +16902TIP3 H2 5330 11.152 9.935 9.647 -0.7421 1.0362 0.3467 +16903TIP3 OH2 5331 9.373 9.538 14.564 0.0564 -0.0356 0.4251 +16903TIP3 H1 5332 9.461 9.527 14.601 0.4660 1.0187 -0.1803 +16903TIP3 H2 5333 9.327 9.593 14.628 0.2399 0.4221 0.1716 +16904TIP3 OH2 5334 0.044 2.768 8.689 -0.1519 -0.3392 0.2059 +16904TIP3 H1 5335 -0.048 2.748 8.704 -0.2584 0.0039 0.0115 +16904TIP3 H2 5336 0.046 2.811 8.603 0.0007 1.0220 0.8769 +16905TIP3 OH2 5337 9.577 5.121 8.173 0.1171 -0.1338 -0.0463 +16905TIP3 H1 5338 9.565 5.049 8.235 -1.4772 -0.0396 -0.1999 +16905TIP3 H2 5339 9.669 5.116 8.147 0.2997 -1.4292 0.7830 +16906TIP3 OH2 5340 8.535 5.494 10.796 -0.0585 0.1450 -0.5350 +16906TIP3 H1 5341 8.488 5.553 10.855 -2.1301 -0.8512 -1.0911 +16906TIP3 H2 5342 8.608 5.546 10.763 0.3947 1.1517 1.8511 +16907TIP3 OH2 5343 0.100 9.726 7.569 -0.0218 -0.6049 -0.3111 +16907TIP3 H1 5344 0.085 9.635 7.541 0.6156 -1.4567 1.8741 +16907TIP3 H2 5345 0.192 9.727 7.598 0.1864 0.9493 -0.9276 +16908TIP3 OH2 5346 7.822 5.257 10.172 -0.1895 -0.4216 -0.1647 +16908TIP3 H1 5347 7.798 5.197 10.243 -0.1630 -0.3023 -0.0566 +16908TIP3 H2 5348 7.832 5.200 10.095 -0.2994 -0.5392 -0.0917 +16909TIP3 OH2 5349 0.071 3.121 9.115 -0.1965 -0.2273 0.2854 +16909TIP3 H1 5350 0.123 3.043 9.096 -0.2716 -0.3739 0.6740 +16909TIP3 H2 5351 0.001 3.119 9.049 0.2512 -0.0594 -0.2011 +16910TIP3 OH2 5352 5.972 10.212 8.939 0.1714 0.3311 0.3741 +16910TIP3 H1 5353 5.978 10.306 8.923 2.4222 0.3453 1.0455 +16910TIP3 H2 5354 5.979 10.203 9.034 -1.2276 -0.4732 0.4292 +16911TIP3 OH2 5355 3.737 1.983 8.937 0.5732 0.1871 0.4817 +16911TIP3 H1 5356 3.753 1.955 8.847 1.0090 -0.0010 0.6195 +16911TIP3 H2 5357 3.760 1.908 8.991 -0.3258 0.0659 0.7157 +16912TIP3 OH2 5358 0.336 1.759 2.789 -0.4057 -0.2746 0.5347 +16912TIP3 H1 5359 0.370 1.714 2.866 -0.3949 -1.3076 -0.0632 +16912TIP3 H2 5360 0.266 1.702 2.756 0.5775 -0.6196 -1.0738 +16913TIP3 OH2 5361 2.535 2.652 9.105 -0.3362 0.1743 0.6199 +16913TIP3 H1 5362 2.496 2.575 9.064 -1.4087 0.7595 0.5139 +16913TIP3 H2 5363 2.572 2.702 9.032 1.1900 -0.6539 0.7697 +16914TIP3 OH2 5364 4.103 1.021 12.347 0.2594 0.4122 0.0981 +16914TIP3 H1 5365 4.080 0.934 12.315 0.2569 0.5268 -0.2180 +16914TIP3 H2 5366 4.113 1.074 12.268 -0.5193 0.8964 0.3076 +16915TIP3 OH2 5367 4.323 10.657 13.675 0.6195 -0.2996 -0.4891 +16915TIP3 H1 5368 4.345 10.564 13.670 -2.2936 -1.1182 0.1525 +16915TIP3 H2 5369 4.310 10.683 13.584 -0.2174 -1.0220 -0.5965 +16916TIP3 OH2 5370 8.085 0.399 11.548 -0.8254 0.4269 -0.6632 +16916TIP3 H1 5371 8.105 0.394 11.454 -1.9761 -0.0496 -0.8995 +16916TIP3 H2 5372 8.127 0.321 11.585 -3.8032 -1.7715 -1.4956 +16917TIP3 OH2 5373 7.843 6.638 20.463 0.0700 -0.2486 0.6473 +16917TIP3 H1 5374 7.797 6.638 20.379 1.9098 2.4005 -0.5201 +16917TIP3 H2 5375 7.812 6.717 20.507 1.2317 -0.0571 1.1464 +16918TIP3 OH2 5376 7.597 10.361 8.611 -0.0010 0.1714 0.0803 +16918TIP3 H1 5377 7.520 10.327 8.567 -0.3113 1.7140 -0.6540 +16918TIP3 H2 5378 7.614 10.446 8.569 3.2382 -0.9031 -1.1021 +16919TIP3 OH2 5379 2.337 1.751 13.063 -0.1179 0.5246 -0.0477 +16919TIP3 H1 5380 2.389 1.673 13.043 -0.1654 -0.3380 2.7316 +16919TIP3 H2 5381 2.379 1.821 13.013 2.5557 -0.4990 0.5730 +16920TIP3 OH2 5382 10.906 6.609 12.323 -0.0810 -0.0480 -0.3718 +16920TIP3 H1 5383 10.882 6.702 12.328 -0.0153 0.0489 -1.4851 +16920TIP3 H2 5384 10.931 6.596 12.231 1.9574 -0.6784 0.2238 +16921TIP3 OH2 5385 1.545 1.524 7.906 0.6995 -0.3185 0.5911 +16921TIP3 H1 5386 1.470 1.553 7.958 1.0982 -0.5967 1.3287 +16921TIP3 H2 5387 1.568 1.439 7.942 -0.3480 -1.5323 -1.4255 +16922TIP3 OH2 5388 8.455 10.848 12.985 -0.3738 0.5777 -0.1139 +16922TIP3 H1 5389 8.544 10.837 13.019 -1.0124 -0.2791 1.3785 +16922TIP3 H2 5390 8.460 10.815 12.896 0.4525 -1.0688 0.4902 +16923TIP3 OH2 5391 7.612 0.259 10.733 0.5186 0.6078 -0.0785 +16923TIP3 H1 5392 7.617 0.350 10.703 -0.5545 0.8981 0.5640 +16923TIP3 H2 5393 7.546 0.260 10.802 0.9453 -0.5501 0.3776 +16924TIP3 OH2 5394 11.143 9.538 11.204 0.6537 -0.2526 -0.2159 +16924TIP3 H1 5395 11.069 9.508 11.151 -0.2928 -0.2829 1.0829 +16924TIP3 H2 5396 11.169 9.620 11.163 -0.6447 0.1873 -0.2341 +16925TIP3 OH2 5397 6.740 9.437 10.181 -0.1487 -0.1457 -0.3262 +16925TIP3 H1 5398 6.710 9.376 10.249 0.2544 0.5886 0.5370 +16925TIP3 H2 5399 6.824 9.403 10.153 -0.0112 -0.0896 0.0194 +16926TIP3 OH2 5400 10.161 0.876 14.744 0.4322 -0.7210 -0.0336 +16926TIP3 H1 5401 10.127 0.891 14.656 -0.4756 -2.9730 -0.1239 +16926TIP3 H2 5402 10.187 0.784 14.745 -0.5791 -1.0620 2.3570 +16927TIP3 OH2 5403 3.737 1.514 9.305 0.6672 -0.2213 -0.0138 +16927TIP3 H1 5404 3.755 1.449 9.237 0.1857 0.6986 -1.0608 +16927TIP3 H2 5405 3.737 1.597 9.258 -2.0574 0.2392 0.6548 +16928TIP3 OH2 5406 5.240 9.683 14.816 0.2716 0.1544 0.1736 +16928TIP3 H1 5407 5.226 9.777 14.830 0.3219 0.5355 -2.0481 +16928TIP3 H2 5408 5.297 9.656 14.889 -0.7393 1.5468 1.5425 +16929TIP3 OH2 5409 5.350 0.307 8.305 -0.4250 0.0652 -0.4921 +16929TIP3 H1 5410 5.272 0.269 8.346 -0.9650 1.5551 -0.0904 +16929TIP3 H2 5411 5.414 0.313 8.377 -1.3603 2.6443 0.2094 +16930TIP3 OH2 5412 2.966 7.708 8.962 0.1389 0.2015 0.5894 +16930TIP3 H1 5413 2.905 7.727 9.032 -0.8361 -3.8106 1.1118 +16930TIP3 H2 5414 2.918 7.727 8.881 -0.3523 0.7104 1.0001 +16931TIP3 OH2 5415 10.729 2.507 11.427 -0.2476 -0.7341 0.1266 +16931TIP3 H1 5416 10.724 2.571 11.498 -1.8901 -1.0914 0.3670 +16931TIP3 H2 5417 10.779 2.552 11.359 -0.3656 0.3762 0.7356 +16932TIP3 OH2 5418 2.250 2.939 7.933 0.0778 0.0566 0.2798 +16932TIP3 H1 5419 2.344 2.948 7.917 0.0820 -1.2102 -0.4938 +16932TIP3 H2 5420 2.223 2.863 7.882 -0.9676 -0.8822 2.1269 +16933TIP3 OH2 5421 5.456 0.120 12.137 -0.5317 -0.1626 -0.4371 +16933TIP3 H1 5422 5.532 0.136 12.193 0.1211 0.0297 -1.3561 +16933TIP3 H2 5423 5.390 0.182 12.168 0.1558 0.6285 -0.5242 +16934TIP3 OH2 5424 2.697 1.806 13.683 0.0824 -0.0821 0.2245 +16934TIP3 H1 5425 2.787 1.804 13.716 0.3941 -0.6133 -0.6382 +16934TIP3 H2 5426 2.644 1.830 13.759 0.6697 -2.2503 1.3855 +16935TIP3 OH2 5427 5.860 7.503 9.346 -0.2052 0.2986 -0.0566 +16935TIP3 H1 5428 5.895 7.437 9.287 3.0416 1.9490 -0.2098 +16935TIP3 H2 5429 5.878 7.586 9.302 -1.9375 1.4224 1.2109 +16936TIP3 OH2 5430 6.594 3.960 9.174 -0.1718 -0.1147 -0.3567 +16936TIP3 H1 5431 6.675 4.006 9.151 0.3710 0.1579 1.8886 +16936TIP3 H2 5432 6.546 3.953 9.091 1.5199 0.9355 -1.4862 +16937TIP3 OH2 5433 5.244 3.139 14.071 -0.6360 0.7370 0.5603 +16937TIP3 H1 5434 5.287 3.058 14.043 -0.2139 0.6351 1.4409 +16937TIP3 H2 5435 5.313 3.186 14.119 -0.3979 2.3687 -1.2966 +16938TIP3 OH2 5436 3.981 0.057 8.185 -0.2485 0.5883 -0.1870 +16938TIP3 H1 5437 3.982 0.012 8.101 -0.1201 -1.2101 0.7147 +16938TIP3 H2 5438 4.070 0.090 8.196 -0.2022 0.6245 -0.6587 +16939TIP3 OH2 5439 2.072 4.248 12.535 -1.0751 0.4729 -0.2867 +16939TIP3 H1 5440 2.077 4.162 12.493 -0.9728 0.6847 -0.7112 +16939TIP3 H2 5441 2.156 4.257 12.580 -0.4153 1.0142 -1.5585 +16940TIP3 OH2 5442 8.325 3.337 11.754 0.2340 0.0340 0.3719 +16940TIP3 H1 5443 8.283 3.379 11.829 -0.9393 -0.0733 -0.2009 +16940TIP3 H2 5444 8.419 3.343 11.773 -0.0365 -0.4876 2.1151 +16941TIP3 OH2 5445 9.786 8.479 10.444 0.0613 0.5867 -0.3076 +16941TIP3 H1 5446 9.774 8.391 10.407 0.6871 0.7005 -0.8161 +16941TIP3 H2 5447 9.881 8.488 10.454 0.0642 1.4894 -1.0005 +16942TIP3 OH2 5448 0.416 3.414 10.432 0.3072 -0.0296 -0.2202 +16942TIP3 H1 5449 0.327 3.405 10.399 0.6621 0.0840 -1.2444 +16942TIP3 H2 5450 0.453 3.326 10.423 0.5340 0.0950 -0.5082 +16943TIP3 OH2 5451 5.580 3.226 11.497 0.0404 0.7637 0.2279 +16943TIP3 H1 5452 5.575 3.315 11.461 -2.7442 0.7875 0.4597 +16943TIP3 H2 5453 5.563 3.169 11.423 0.4561 0.4896 0.3421 +16944TIP3 OH2 5454 9.149 10.302 8.284 -0.0389 -0.4114 -0.9949 +16944TIP3 H1 5455 9.057 10.324 8.274 0.0013 -0.2800 -1.0858 +16944TIP3 H2 5456 9.169 10.321 8.375 0.1564 0.5525 -1.2301 +16945TIP3 OH2 5457 1.816 3.383 7.999 0.5267 0.2118 -0.5498 +16945TIP3 H1 5458 1.824 3.468 8.042 1.4519 0.3400 -0.9512 +16945TIP3 H2 5459 1.787 3.403 7.910 0.8457 0.1215 -0.6768 +16946TIP3 OH2 5460 1.458 1.410 7.656 0.5507 -0.9855 -0.3463 +16946TIP3 H1 5461 1.429 1.415 7.747 2.6317 0.1101 0.3263 +16946TIP3 H2 5462 1.405 1.475 7.609 1.3537 0.4958 0.7057 +16947TIP3 OH2 5463 10.824 11.249 13.386 0.4367 0.3507 -0.4004 +16947TIP3 H1 5464 10.757 11.231 13.453 -2.3501 0.4001 -2.9537 +16947TIP3 H2 5465 10.825 11.344 13.379 1.6787 0.4117 0.4172 +16948TIP3 OH2 5466 4.595 7.454 14.242 -0.1356 0.4189 0.1424 +16948TIP3 H1 5467 4.551 7.516 14.184 0.2191 0.6843 0.1486 +16948TIP3 H2 5468 4.539 7.377 14.243 -1.4232 1.3193 1.4038 +16949TIP3 OH2 5469 2.279 3.828 8.250 -0.0766 -0.1325 -0.0337 +16949TIP3 H1 5470 2.224 3.867 8.318 0.0821 1.0370 -0.5621 +16949TIP3 H2 5471 2.218 3.775 8.199 -0.8245 1.4491 -0.8430 +16950TIP3 OH2 5472 4.552 7.456 8.776 -0.2338 -0.2628 0.3465 +16950TIP3 H1 5473 4.589 7.391 8.836 1.1985 1.2733 1.2068 +16950TIP3 H2 5474 4.620 7.470 8.711 -0.7399 0.0045 -0.1363 +16951TIP3 OH2 5475 1.193 7.797 12.532 0.0579 -0.0186 -0.2135 +16951TIP3 H1 5476 1.144 7.873 12.500 -1.9536 -1.9675 -2.0998 +16951TIP3 H2 5477 1.282 7.811 12.500 -0.3617 1.3105 -0.8926 +16952TIP3 OH2 5478 6.373 1.673 9.878 0.4056 -0.2425 0.1756 +16952TIP3 H1 5479 6.370 1.581 9.849 -1.2167 -0.4357 0.8442 +16952TIP3 H2 5480 6.457 1.681 9.924 0.6620 -1.3363 -0.0745 +16953TIP3 OH2 5481 8.184 1.735 9.354 0.4566 -0.0571 0.0108 +16953TIP3 H1 5482 8.101 1.693 9.335 -0.7865 1.0720 2.5292 +16953TIP3 H2 5483 8.250 1.671 9.327 -1.1979 -1.3173 -1.2725 +16954TIP3 OH2 5484 6.315 0.132 10.400 -0.1505 -0.5785 0.1937 +16954TIP3 H1 5485 6.331 0.226 10.385 0.7233 -0.9752 -1.6632 +16954TIP3 H2 5486 6.381 0.088 10.347 -2.2037 -2.2681 -1.1193 +16955TIP3 OH2 5487 0.302 10.387 12.717 -0.4303 -0.6500 -0.4122 +16955TIP3 H1 5488 0.270 10.471 12.748 -1.5362 -1.4110 0.6015 +16955TIP3 H2 5489 0.233 10.325 12.740 0.2069 -1.7859 -1.4434 +16956TIP3 OH2 5490 1.303 11.545 9.904 -0.6625 0.5084 -0.7927 +16956TIP3 H1 5491 1.380 11.512 9.950 -1.1696 0.4831 0.0528 +16956TIP3 H2 5492 1.239 11.474 9.912 -1.6331 1.5036 0.7180 +16957TIP3 OH2 5493 4.014 8.053 9.483 0.1341 0.3457 -0.1583 +16957TIP3 H1 5494 3.987 7.974 9.530 0.0448 1.6681 2.1639 +16957TIP3 H2 5495 3.950 8.063 9.413 -0.6857 -0.8656 0.3942 +16958TIP3 OH2 5496 8.228 11.166 12.876 0.3881 0.1637 -0.5533 +16958TIP3 H1 5497 8.181 11.182 12.958 0.3596 0.7623 -0.6800 +16958TIP3 H2 5498 8.202 11.078 12.850 -0.2591 0.2857 -0.3465 +16959TIP3 OH2 5499 10.536 10.259 12.636 -0.1874 0.2583 0.4398 +16959TIP3 H1 5500 10.578 10.178 12.664 -0.6701 -0.8644 -1.9019 +16959TIP3 H2 5501 10.443 10.239 12.635 -0.2355 0.4621 -1.2156 +16960TIP3 OH2 5502 7.509 10.157 8.128 -0.0134 -0.1193 0.1551 +16960TIP3 H1 5503 7.588 10.209 8.139 -0.5767 0.8287 -0.1533 +16960TIP3 H2 5504 7.439 10.213 8.162 -0.6814 -0.5244 -0.5217 +16961TIP3 OH2 5505 2.401 3.381 7.680 0.5112 0.6503 0.4776 +16961TIP3 H1 5506 2.338 3.438 7.636 1.5220 1.7812 0.4405 +16961TIP3 H2 5507 2.444 3.333 7.609 0.5965 0.8313 0.4075 +16962TIP3 OH2 5508 11.264 7.068 11.832 -0.1668 0.3044 0.0762 +16962TIP3 H1 5509 11.256 7.128 11.758 -0.3551 -0.2025 -0.3188 +16962TIP3 H2 5510 11.351 7.029 11.823 -0.2800 0.0690 -0.0149 +16963TIP3 OH2 5511 0.648 2.593 10.221 -0.4432 -0.3137 -0.0262 +16963TIP3 H1 5512 0.635 2.500 10.203 0.3851 -0.2930 -0.7513 +16963TIP3 H2 5513 0.561 2.624 10.247 -1.1845 -0.8617 -1.7095 +16964TIP3 OH2 5514 7.782 11.204 12.518 -0.0679 0.2040 -0.5884 +16964TIP3 H1 5515 7.768 11.200 12.612 -0.3611 -2.1097 -0.6857 +16964TIP3 H2 5516 7.876 11.192 12.507 0.1356 1.5963 -0.5811 +16965TIP3 OH2 5517 8.133 9.469 15.087 -0.3015 -0.6072 -0.1263 +16965TIP3 H1 5518 8.079 9.545 15.064 -0.5332 -0.4636 0.8506 +16965TIP3 H2 5519 8.222 9.496 15.066 -0.5864 -0.9122 -1.9312 +16966TIP3 OH2 5520 9.276 11.325 10.736 0.0275 0.0194 0.4877 +16966TIP3 H1 5521 9.191 11.291 10.765 -0.0570 -1.0883 -0.9487 +16966TIP3 H2 5522 9.335 11.308 10.808 -0.8522 0.3341 1.3041 +16967TIP3 OH2 5523 11.073 8.264 10.026 0.0376 0.2874 -0.1568 +16967TIP3 H1 5524 11.048 8.292 10.114 0.1065 -1.1594 0.3577 +16967TIP3 H2 5525 11.156 8.309 10.009 0.4852 -0.1135 0.8958 +16968TIP3 OH2 5526 7.930 7.229 8.567 0.4742 -0.2163 0.1908 +16968TIP3 H1 5527 7.947 7.221 8.661 1.5347 0.2801 0.0609 +16968TIP3 H2 5528 7.850 7.180 8.552 0.0668 0.0509 1.4262 +16969TIP3 OH2 5529 0.387 1.438 11.633 0.1032 0.3217 0.1232 +16969TIP3 H1 5530 0.471 1.467 11.595 -0.2485 -0.7839 -1.6304 +16969TIP3 H2 5531 0.329 1.431 11.557 -0.9496 -1.0391 1.0203 +16970TIP3 OH2 5532 6.456 2.883 8.149 0.5780 -0.3244 0.7511 +16970TIP3 H1 5533 6.533 2.861 8.097 0.4299 -0.0264 0.3977 +16970TIP3 H2 5534 6.382 2.869 8.091 0.2370 -1.9780 1.5264 +16971TIP3 OH2 5535 4.415 7.396 11.231 0.0830 0.4041 0.0992 +16971TIP3 H1 5536 4.463 7.451 11.292 -0.5426 0.2059 0.7793 +16971TIP3 H2 5537 4.372 7.330 11.285 -2.4097 1.6216 -0.2516 +16972TIP3 OH2 5538 7.986 6.498 10.154 -0.3056 0.2350 -0.0422 +16972TIP3 H1 5539 8.077 6.502 10.126 -0.6379 1.6854 -1.0469 +16972TIP3 H2 5540 7.987 6.530 10.244 -0.0218 2.2122 -0.6962 +16973TIP3 OH2 5541 4.609 9.314 11.123 0.0348 -0.3713 -0.3177 +16973TIP3 H1 5542 4.661 9.281 11.196 -0.2377 -2.1239 -0.8599 +16973TIP3 H2 5543 4.615 9.245 11.056 -0.1247 0.9678 -1.7651 +16974TIP3 OH2 5544 11.031 5.858 11.026 -0.1919 0.4468 0.4199 +16974TIP3 H1 5545 11.106 5.799 11.028 -0.6038 -0.1848 -0.9760 +16974TIP3 H2 5546 10.980 5.829 10.950 -0.3038 2.7322 -0.4761 +16975TIP3 OH2 5547 10.274 6.340 11.347 -0.0943 0.1667 0.5410 +16975TIP3 H1 5548 10.351 6.321 11.401 -0.0601 1.1863 0.8743 +16975TIP3 H2 5549 10.200 6.310 11.400 0.0676 -0.8084 0.2227 +16976TIP3 OH2 5550 10.715 1.456 9.458 0.4714 -0.0815 -0.2651 +16976TIP3 H1 5551 10.654 1.440 9.386 1.2248 -2.5478 -0.4149 +16976TIP3 H2 5552 10.731 1.551 9.454 -3.4344 0.7868 -0.0733 +16977TIP3 OH2 5553 4.740 7.570 12.382 0.3381 -0.1722 -0.4763 +16977TIP3 H1 5554 4.793 7.495 12.409 -0.1567 0.0647 1.2512 +16977TIP3 H2 5555 4.737 7.626 12.459 0.8302 1.7379 -1.7743 +16978TIP3 OH2 5556 11.282 1.188 8.144 0.1595 -0.3580 -0.3757 +16978TIP3 H1 5557 11.257 1.119 8.082 2.6735 -0.6246 -1.2101 +16978TIP3 H2 5558 11.311 1.141 8.222 3.0632 -0.4043 -1.3951 +16979TIP3 OH2 5559 8.265 6.368 13.473 -0.0771 -0.3881 -0.6668 +16979TIP3 H1 5560 8.339 6.429 13.468 0.6045 -1.1817 -0.3479 +16979TIP3 H2 5561 8.233 6.363 13.382 1.4449 -1.4790 -1.1645 +16980TIP3 OH2 5562 4.254 5.390 10.906 -0.1243 0.5888 -0.0723 +16980TIP3 H1 5563 4.254 5.352 10.818 -2.0567 -0.9929 0.5269 +16980TIP3 H2 5564 4.165 5.422 10.918 0.0605 0.6030 1.3774 +16981TIP3 OH2 5565 0.104 4.995 13.176 -0.0686 -0.4189 -0.3668 +16981TIP3 H1 5566 0.106 4.903 13.201 -0.3927 -0.2182 0.4228 +16981TIP3 H2 5567 0.175 5.004 13.112 -0.2210 -1.2702 -0.6723 +16982TIP3 OH2 5568 11.094 9.943 10.332 -0.4027 0.0772 -0.1766 +16982TIP3 H1 5569 11.008 9.901 10.327 -0.9620 1.3794 -2.8403 +16982TIP3 H2 5570 11.143 9.907 10.258 0.8250 0.5039 0.4007 +16983TIP3 OH2 5571 3.783 3.347 8.505 0.3780 0.6497 0.6004 +16983TIP3 H1 5572 3.702 3.395 8.520 0.6133 0.9759 0.8385 +16983TIP3 H2 5573 3.772 3.264 8.552 0.2615 0.7722 0.7839 +16984TIP3 OH2 5574 2.090 8.811 14.796 0.0878 0.4991 -0.7037 +16984TIP3 H1 5575 2.145 8.860 14.858 -1.4724 2.2056 -0.5916 +16984TIP3 H2 5576 2.007 8.799 14.842 0.5218 -2.7877 -0.5494 +16985TIP3 OH2 5577 3.706 2.486 10.232 -0.3485 0.1285 0.7778 +16985TIP3 H1 5578 3.697 2.545 10.307 0.9376 1.3198 0.0515 +16985TIP3 H2 5579 3.781 2.430 10.254 -2.3520 -2.2141 2.0348 +16986TIP3 OH2 5580 11.061 7.354 9.422 0.3125 -0.5168 0.0160 +16986TIP3 H1 5581 10.987 7.347 9.483 0.3040 -0.2428 0.0394 +16986TIP3 H2 5582 11.119 7.282 9.445 -1.5052 -2.8424 -2.1286 +16987TIP3 OH2 5583 1.700 8.177 11.511 -0.4597 -0.0224 0.2078 +16987TIP3 H1 5584 1.774 8.131 11.472 0.2811 1.0408 0.3096 +16987TIP3 H2 5585 1.708 8.267 11.480 -0.4138 0.6312 1.9848 +16988TIP3 OH2 5586 0.106 8.593 9.632 0.3692 -0.0213 -0.4864 +16988TIP3 H1 5587 0.166 8.525 9.599 -0.9100 -1.3693 -0.1419 +16988TIP3 H2 5588 0.033 8.592 9.570 -1.2625 -1.4031 1.3524 +16989TIP3 OH2 5589 7.764 9.484 10.880 -0.0238 0.1965 -0.1144 +16989TIP3 H1 5590 7.718 9.558 10.838 1.3114 -0.1150 -2.2946 +16989TIP3 H2 5591 7.806 9.438 10.807 0.7590 -1.6257 1.4118 +16990TIP3 OH2 5592 3.036 0.605 14.861 -0.6110 -0.2753 -0.2811 +16990TIP3 H1 5593 3.119 0.561 14.843 -0.6766 -0.7371 0.5003 +16990TIP3 H2 5594 2.978 0.575 14.791 0.1696 0.9278 -1.4983 +16991TIP3 OH2 5595 4.741 0.016 14.289 1.0163 0.2284 0.5468 +16991TIP3 H1 5596 4.677 0.012 14.360 1.1350 0.7454 0.6867 +16991TIP3 H2 5597 4.693 0.053 14.215 1.5361 2.1603 1.1121 +16992TIP3 OH2 5598 2.300 3.741 8.565 -0.2647 0.1273 -0.1349 +16992TIP3 H1 5599 2.258 3.805 8.623 1.3719 2.4310 -1.3325 +16992TIP3 H2 5600 2.229 3.711 8.509 -1.4103 -0.4116 1.5211 +16993TIP3 OH2 5601 1.735 5.727 7.804 -0.3134 0.1503 0.0681 +16993TIP3 H1 5602 1.723 5.800 7.742 -0.5340 0.2034 0.1694 +16993TIP3 H2 5603 1.799 5.670 7.763 -1.3669 -0.4501 -0.7955 +16994TIP3 OH2 5604 1.255 7.686 9.968 -0.1707 0.2892 0.7441 +16994TIP3 H1 5605 1.205 7.606 9.980 0.4110 -0.0104 1.2256 +16994TIP3 H2 5606 1.266 7.693 9.873 -1.3695 0.5291 0.6121 +16995TIP3 OH2 5607 0.872 8.743 10.525 0.4881 0.6481 0.1031 +16995TIP3 H1 5608 0.942 8.748 10.591 0.1894 -0.0569 0.4930 +16995TIP3 H2 5609 0.865 8.832 10.490 2.4268 0.4817 -0.8463 +16996TIP3 OH2 5610 6.891 9.121 7.788 -0.6021 0.2329 0.3956 +16996TIP3 H1 5611 6.876 9.100 7.881 -0.7764 -1.0590 0.0884 +16996TIP3 H2 5612 6.822 9.074 7.741 0.1829 -0.0563 -0.4869 +16997TIP3 OH2 5613 9.220 8.327 13.198 -0.2891 0.4186 0.5756 +16997TIP3 H1 5614 9.246 8.300 13.110 -0.2357 -0.0249 0.7209 +16997TIP3 H2 5615 9.198 8.245 13.242 0.5939 0.5403 1.2727 +16998TIP3 OH2 5616 9.729 0.512 8.481 -0.2729 -0.2702 0.4210 +16998TIP3 H1 5617 9.816 0.485 8.452 0.2051 1.6565 -0.0659 +16998TIP3 H2 5618 9.743 0.597 8.523 -1.8328 -0.2327 0.9280 +16999TIP3 OH2 5619 6.140 10.345 21.400 0.0498 0.2611 0.6702 +16999TIP3 H1 5620 6.163 10.308 21.315 1.4694 0.9650 0.7276 +16999TIP3 H2 5621 6.091 10.275 21.444 0.6649 -0.6796 -0.1073 +17000TIP3 OH2 5622 1.967 3.898 10.401 -0.5790 -0.3023 0.7788 +17000TIP3 H1 5623 1.952 3.829 10.466 -0.2576 0.4561 1.6902 +17000TIP3 H2 5624 1.974 3.978 10.453 -1.2730 0.4720 -0.2833 +17001TIP3 OH2 5625 7.676 11.480 7.082 -0.1539 -0.3389 0.0762 +17001TIP3 H1 5626 7.583 11.464 7.064 -0.3927 1.1505 -0.1266 +17001TIP3 H2 5627 7.678 11.559 7.136 1.0239 0.0364 -0.4717 +17002TIP3 OH2 5628 10.073 3.883 7.819 0.6991 -0.1484 0.5970 +17002TIP3 H1 5629 10.077 3.817 7.750 -1.1622 1.7000 -1.4083 +17002TIP3 H2 5630 10.136 3.949 7.793 -0.6088 0.9651 0.1393 +17003TIP3 OH2 5631 0.536 6.773 13.347 0.1771 -0.0975 -0.7554 +17003TIP3 H1 5632 0.445 6.744 13.342 0.4865 -1.5695 0.8619 +17003TIP3 H2 5633 0.531 6.867 13.361 -1.0977 -0.1261 -0.8822 +17004TIP3 OH2 5634 9.494 11.478 2.124 0.4687 0.1666 -0.0304 +17004TIP3 H1 5635 9.424 11.447 2.182 1.5414 -0.0950 1.1558 +17004TIP3 H2 5636 9.456 11.470 2.036 -0.7168 -0.7116 0.5179 +17005TIP3 OH2 5637 0.723 11.077 8.090 0.0362 -0.3176 -0.2174 +17005TIP3 H1 5638 0.677 11.067 8.006 -0.7140 1.1214 -0.0072 +17005TIP3 H2 5639 0.658 11.055 8.156 0.0513 0.3852 0.0412 +17006TIP3 OH2 5640 11.246 0.588 9.908 0.3108 0.2972 0.1164 +17006TIP3 H1 5641 11.185 0.517 9.887 0.0772 1.0260 -1.8068 +17006TIP3 H2 5642 11.325 0.543 9.939 -0.0713 -0.7670 -0.4158 +17007TIP3 OH2 5643 0.455 10.756 14.506 -0.1716 0.2034 0.3483 +17007TIP3 H1 5644 0.544 10.779 14.478 0.1500 -0.3324 0.9070 +17007TIP3 H2 5645 0.424 10.834 14.552 0.1570 0.2542 0.4875 +17008TIP3 OH2 5646 5.424 3.160 13.107 0.2319 0.1360 0.3558 +17008TIP3 H1 5647 5.414 3.252 13.130 -0.7252 0.2757 -0.5641 +17008TIP3 H2 5648 5.425 3.159 13.012 1.7956 -0.6661 0.3463 +17009TIP3 OH2 5649 7.425 6.960 12.450 -0.3083 -0.2604 -0.0654 +17009TIP3 H1 5650 7.466 6.936 12.367 -0.1047 0.2580 -0.1203 +17009TIP3 H2 5651 7.390 7.048 12.435 -2.4287 -1.0955 -0.3578 +17010TIP3 OH2 5652 8.080 1.370 12.867 -0.6780 0.5085 0.5551 +17010TIP3 H1 5653 8.026 1.409 12.936 -0.4554 1.6623 0.1126 +17010TIP3 H2 5654 8.166 1.359 12.907 -1.3449 -1.9290 1.4618 +17011TIP3 OH2 5655 8.606 2.159 11.792 -0.2439 0.1130 -0.1650 +17011TIP3 H1 5656 8.611 2.172 11.698 3.2771 -1.9950 -0.4642 +17011TIP3 H2 5657 8.643 2.240 11.829 0.0798 0.2077 -0.6916 +17012TIP3 OH2 5658 9.127 0.373 7.111 -0.4814 0.5654 0.0009 +17012TIP3 H1 5659 9.126 0.433 7.185 2.2723 -1.1029 1.5603 +17012TIP3 H2 5660 9.053 0.314 7.127 0.2738 0.0089 1.7148 +17013TIP3 OH2 5661 4.333 4.242 10.208 0.0417 -0.7702 -0.5255 +17013TIP3 H1 5662 4.367 4.327 10.236 -0.5665 -0.2463 -1.3237 +17013TIP3 H2 5663 4.275 4.263 10.135 -0.0044 -1.8942 -0.8238 +17014TIP3 OH2 5664 1.353 8.851 10.769 0.2826 -0.5917 -0.1804 +17014TIP3 H1 5665 1.443 8.835 10.799 0.5331 -0.9146 -1.0789 +17014TIP3 H2 5666 1.343 8.946 10.773 1.4193 -0.3409 -2.1345 +17015TIP3 OH2 5667 3.423 8.545 9.970 0.5410 -0.3489 0.6405 +17015TIP3 H1 5668 3.354 8.607 9.947 0.3536 -0.0613 1.9421 +17015TIP3 H2 5669 3.440 8.498 9.888 1.7145 2.3773 -0.8186 +17016TIP3 OH2 5670 10.547 0.409 13.760 0.3813 0.0920 0.4190 +17016TIP3 H1 5671 10.628 0.358 13.753 1.2103 1.0780 2.2050 +17016TIP3 H2 5672 10.575 0.493 13.796 -1.1780 1.2391 -0.9147 +17017TIP3 OH2 5673 2.595 6.852 8.008 -0.5514 -0.0539 0.2225 +17017TIP3 H1 5674 2.680 6.815 7.983 -0.7956 -0.6553 0.2742 +17017TIP3 H2 5675 2.544 6.777 8.038 -0.9312 0.3775 0.6738 +17018TIP3 OH2 5676 0.695 11.402 10.528 0.5455 0.3988 0.0193 +17018TIP3 H1 5677 0.737 11.487 10.545 0.3981 0.3762 0.5140 +17018TIP3 H2 5678 0.767 11.339 10.529 0.7178 0.5732 -0.8151 +17019TIP3 OH2 5679 4.320 7.539 10.544 0.1913 0.2332 -0.2145 +17019TIP3 H1 5680 4.403 7.579 10.569 0.7201 0.4037 -2.0455 +17019TIP3 H2 5681 4.345 7.460 10.495 -0.6020 1.1843 -2.2843 +17020TIP3 OH2 5682 8.044 0.354 10.208 -0.0779 -0.3853 0.7402 +17020TIP3 H1 5683 8.032 0.415 10.281 2.7457 1.8273 -0.4312 +17020TIP3 H2 5684 8.076 0.273 10.249 -0.8639 -0.0403 2.1049 +17021TIP3 OH2 5685 5.390 0.652 10.115 -0.3129 -0.0427 0.4916 +17021TIP3 H1 5686 5.307 0.624 10.154 -0.1772 -0.5426 0.4349 +17021TIP3 H2 5687 5.370 0.667 10.023 -0.4435 0.2978 0.5753 +17022TIP3 OH2 5688 6.714 6.487 12.805 0.2006 0.7212 0.2040 +17022TIP3 H1 5689 6.799 6.476 12.765 0.2314 -1.3091 0.7288 +17022TIP3 H2 5690 6.730 6.545 12.880 1.1399 0.2810 0.3555 +17023TIP3 OH2 5691 11.371 11.582 10.142 -0.1151 -0.0236 0.1972 +17023TIP3 H1 5692 11.440 11.641 10.112 -0.3899 0.3928 0.3821 +17023TIP3 H2 5693 11.418 11.504 10.172 0.5189 1.1771 2.6017 +17024TIP3 OH2 5694 9.945 3.562 8.537 -0.5034 0.5946 -0.1340 +17024TIP3 H1 5695 9.900 3.644 8.521 1.6577 1.4680 -2.4394 +17024TIP3 H2 5696 9.916 3.534 8.623 -1.6806 3.5141 0.5100 +17025TIP3 OH2 5697 9.805 3.448 13.022 -0.2052 -0.5367 0.1388 +17025TIP3 H1 5698 9.745 3.511 13.062 -1.3906 0.5805 -3.0631 +17025TIP3 H2 5699 9.891 3.489 13.029 -0.8541 1.1784 -1.2220 +17026TIP3 OH2 5700 6.979 2.356 14.660 1.1017 -0.6359 -0.0512 +17026TIP3 H1 5701 7.066 2.379 14.692 1.1503 -0.2398 -0.4609 +17026TIP3 H2 5702 6.929 2.337 14.740 0.7633 1.9185 0.4292 +17027TIP3 OH2 5703 0.087 10.932 8.064 -0.4319 0.1746 0.8482 +17027TIP3 H1 5704 0.009 10.877 8.077 -1.1178 0.5765 -1.1277 +17027TIP3 H2 5705 0.078 10.964 7.974 1.7556 0.6893 0.7639 +17028TIP3 OH2 5706 2.836 4.917 11.533 0.1865 -0.3165 -0.0166 +17028TIP3 H1 5707 2.909 4.861 11.559 0.8977 0.2416 -0.7781 +17028TIP3 H2 5708 2.837 4.989 11.597 0.4856 -0.1645 -0.1889 +17029TIP3 OH2 5709 8.388 8.082 10.910 -0.3419 0.4216 0.2977 +17029TIP3 H1 5710 8.360 7.994 10.886 -1.4225 0.9159 -0.3477 +17029TIP3 H2 5711 8.477 8.071 10.945 -0.1166 -0.7972 -0.6010 +17030TIP3 OH2 5712 11.352 9.996 12.199 0.2398 -0.5752 1.0197 +17030TIP3 H1 5713 11.439 9.964 12.177 0.3143 0.5562 -0.4971 +17030TIP3 H2 5714 11.324 10.045 12.121 -1.6401 -0.6860 1.5763 +17031TIP3 OH2 5715 5.218 5.676 9.414 -0.0104 0.1894 -0.5679 +17031TIP3 H1 5716 5.175 5.731 9.479 0.1499 0.1653 -0.4410 +17031TIP3 H2 5717 5.216 5.588 9.451 1.5636 0.4320 0.1767 +17032TIP3 OH2 5718 9.303 7.521 9.916 0.0515 -0.0570 0.0377 +17032TIP3 H1 5719 9.276 7.467 9.842 1.3618 0.0083 -0.4996 +17032TIP3 H2 5720 9.365 7.584 9.879 -2.2086 2.5784 0.4078 +17033TIP3 OH2 5721 4.812 7.838 13.832 0.3351 -0.0981 0.3356 +17033TIP3 H1 5722 4.745 7.892 13.874 -1.6726 -1.5461 -0.8399 +17033TIP3 H2 5723 4.877 7.900 13.800 -2.2240 1.7777 -1.6046 +17034TIP3 OH2 5724 6.695 7.029 13.849 0.3928 0.1756 -0.0665 +17034TIP3 H1 5725 6.636 7.015 13.774 -1.2272 1.4645 0.9120 +17034TIP3 H2 5726 6.708 7.123 13.852 1.6475 0.0058 0.4220 +17035TIP3 OH2 5727 10.818 6.556 13.420 -0.1315 0.0175 -0.1781 +17035TIP3 H1 5728 10.866 6.481 13.456 1.9395 1.2747 -0.1713 +17035TIP3 H2 5729 10.824 6.623 13.488 -3.1855 -0.1850 0.4280 +17036TIP3 OH2 5730 1.483 8.789 8.772 -0.1263 0.1140 0.2331 +17036TIP3 H1 5731 1.474 8.872 8.819 0.4599 0.2375 0.1381 +17036TIP3 H2 5732 1.571 8.792 8.734 -0.4257 -0.1742 -0.5117 +17037TIP3 OH2 5733 5.060 4.574 12.262 -0.9398 0.2757 -0.1651 +17037TIP3 H1 5734 5.153 4.563 12.285 -0.8992 0.8489 -0.0629 +17037TIP3 H2 5735 5.062 4.622 12.179 -1.0955 -1.4417 -1.2159 +17038TIP3 OH2 5736 8.276 0.117 13.529 -0.0553 -0.0313 0.4796 +17038TIP3 H1 5737 8.344 0.069 13.481 2.4353 2.9752 0.7322 +17038TIP3 H2 5738 8.291 0.094 13.621 -0.8926 -1.0979 0.3658 +17039TIP3 OH2 5739 9.186 0.551 13.090 0.3173 0.1556 0.2788 +17039TIP3 H1 5740 9.201 0.591 13.175 0.3566 1.7391 -0.4226 +17039TIP3 H2 5741 9.271 0.520 13.062 0.6568 1.2001 0.0937 +17040TIP3 OH2 5742 0.481 10.546 12.289 0.0401 -0.0968 -0.6095 +17040TIP3 H1 5743 0.498 10.577 12.200 0.9671 -0.3683 -0.5386 +17040TIP3 H2 5744 0.567 10.518 12.322 0.2697 2.3899 1.2895 +17041TIP3 OH2 5745 2.551 4.229 11.064 0.0291 -0.3875 0.0390 +17041TIP3 H1 5746 2.502 4.155 11.102 -1.1301 -0.1018 -0.8346 +17041TIP3 H2 5747 2.511 4.307 11.104 -0.8115 -0.1149 -1.2831 +17042TIP3 OH2 5748 2.460 0.402 10.067 -0.2733 0.6117 0.2826 +17042TIP3 H1 5749 2.399 0.390 9.995 0.9422 0.3242 -0.7505 +17042TIP3 H2 5750 2.435 0.336 10.132 -0.6555 0.0688 -0.4031 +17043TIP3 OH2 5751 0.983 8.095 8.092 -1.2301 0.5017 -0.2320 +17043TIP3 H1 5752 1.011 8.031 8.026 0.5299 1.3506 -0.3387 +17043TIP3 H2 5753 1.013 8.058 8.175 -0.7668 0.8812 -0.2297 +17044TIP3 OH2 5754 7.173 4.160 10.629 0.7606 -0.1395 0.3831 +17044TIP3 H1 5755 7.128 4.194 10.551 0.8840 -0.0419 0.3543 +17044TIP3 H2 5756 7.151 4.067 10.631 -0.3537 0.1198 0.9852 +17045TIP3 OH2 5757 5.035 9.992 8.933 -0.2674 -0.7780 0.3251 +17045TIP3 H1 5758 5.124 9.976 8.901 0.3002 1.7935 0.4239 +17045TIP3 H2 5759 4.988 10.027 8.858 -0.6671 -0.4289 0.7309 +17046TIP3 OH2 5760 9.602 2.255 7.993 0.0875 -0.4990 -0.0624 +17046TIP3 H1 5761 9.593 2.350 8.007 1.0495 -0.4260 0.1566 +17046TIP3 H2 5762 9.684 2.233 8.037 -0.7281 -1.6522 0.9328 +17047TIP3 OH2 5763 5.484 4.068 14.582 1.0576 0.1799 -0.6874 +17047TIP3 H1 5764 5.578 4.085 14.576 1.6062 -2.4485 -0.7287 +17047TIP3 H2 5765 5.471 4.037 14.672 0.4466 -0.5963 -1.0399 +17048TIP3 OH2 5766 7.975 8.469 11.134 -0.0474 -0.3724 0.0802 +17048TIP3 H1 5767 7.944 8.497 11.219 -0.9773 1.4423 -0.8100 +17048TIP3 H2 5768 7.906 8.413 11.100 0.2095 -0.8906 0.4024 +17049TIP3 OH2 5769 6.989 5.701 12.526 0.5582 -0.0818 0.0645 +17049TIP3 H1 5770 6.982 5.606 12.527 0.4235 -0.1327 2.9377 +17049TIP3 H2 5771 6.950 5.729 12.608 -2.0642 2.7553 -1.9369 +17050TIP3 OH2 5772 2.687 2.575 12.793 0.5657 -0.3589 -0.1340 +17050TIP3 H1 5773 2.625 2.506 12.768 -0.0548 -0.1609 0.8218 +17050TIP3 H2 5774 2.648 2.656 12.761 -0.3681 -0.0704 1.6294 +17051TIP3 OH2 5775 9.681 6.802 8.789 0.5659 0.1886 0.2477 +17051TIP3 H1 5776 9.641 6.790 8.703 -2.3890 -1.5035 1.7082 +17051TIP3 H2 5777 9.742 6.729 8.797 -0.0137 -0.3282 0.0229 +17052TIP3 OH2 5778 1.979 7.231 12.769 0.4872 -0.7652 0.1334 +17052TIP3 H1 5779 1.964 7.280 12.851 2.4847 -0.0787 0.1396 +17052TIP3 H2 5780 1.952 7.291 12.700 0.1220 -0.8130 0.2304 +17053TIP3 OH2 5781 0.070 7.763 9.877 0.1172 0.4627 0.1348 +17053TIP3 H1 5782 0.123 7.723 9.808 0.0285 1.9274 -0.8405 +17053TIP3 H2 5783 -0.017 7.725 9.866 0.2932 0.1051 -0.0451 +17054TIP3 OH2 5784 7.108 5.953 10.515 -0.4330 0.1189 -0.1916 +17054TIP3 H1 5785 7.093 6.009 10.438 0.8811 -0.1740 -0.6765 +17054TIP3 H2 5786 7.194 5.914 10.500 -0.0423 0.2379 1.5530 +17055TIP3 OH2 5787 9.511 10.952 14.996 0.6920 -0.2719 -0.1091 +17055TIP3 H1 5788 9.431 10.924 14.951 0.4169 -0.4935 0.5078 +17055TIP3 H2 5789 9.566 10.873 14.998 0.6020 -0.3285 0.1576 +17056TIP3 OH2 5790 5.859 9.763 9.081 0.4249 0.2521 0.0118 +17056TIP3 H1 5791 5.880 9.701 9.150 0.2736 -0.3122 -0.4415 +17056TIP3 H2 5792 5.808 9.831 9.125 -1.0933 -0.9389 0.1725 +17057TIP3 OH2 5793 6.332 11.166 9.392 0.0809 -0.0182 0.3790 +17057TIP3 H1 5794 6.263 11.116 9.436 -2.3596 -0.0091 -3.0347 +17057TIP3 H2 5795 6.285 11.226 9.335 2.9768 1.4203 -0.6729 +17058TIP3 OH2 5796 5.498 5.778 13.749 -0.0235 -0.2207 -0.2577 +17058TIP3 H1 5797 5.482 5.684 13.742 -1.2830 0.0578 -1.7685 +17058TIP3 H2 5798 5.417 5.813 13.787 -0.2300 0.4178 -1.2483 +17059TIP3 OH2 5799 9.645 1.134 9.800 0.2698 0.0605 -0.1485 +17059TIP3 H1 5800 9.734 1.099 9.802 -0.1695 -1.0950 1.5153 +17059TIP3 H2 5801 9.605 1.100 9.880 -1.1455 1.9633 0.0096 +17060TIP3 OH2 5802 7.575 0.342 7.270 -0.0902 0.5495 -0.4015 +17060TIP3 H1 5803 7.667 0.367 7.266 -0.6649 3.1119 0.4214 +17060TIP3 H2 5804 7.576 0.247 7.271 2.6226 0.5002 1.0619 +17061TIP3 OH2 5805 11.153 6.091 7.684 -0.1139 0.3870 0.7280 +17061TIP3 H1 5806 11.188 6.168 7.728 -2.0581 2.5914 -1.2738 +17061TIP3 H2 5807 11.058 6.097 7.697 -0.3502 -1.3682 0.0614 +17062TIP3 OH2 5808 8.536 5.527 8.404 -0.4676 -0.2423 0.3464 +17062TIP3 H1 5809 8.452 5.573 8.401 -0.3313 0.0422 0.8465 +17062TIP3 H2 5810 8.574 5.552 8.488 -0.7220 -1.8641 0.9809 +17063TIP3 OH2 5811 0.135 9.210 13.337 0.4426 0.4674 -0.0689 +17063TIP3 H1 5812 0.181 9.291 13.361 0.7937 -0.1148 1.3881 +17063TIP3 H2 5813 0.182 9.178 13.260 -0.2053 2.0285 -1.1670 +17064TIP3 OH2 5814 0.198 5.980 13.662 0.1574 0.2056 0.0619 +17064TIP3 H1 5815 0.291 5.963 13.675 0.5435 1.5379 -0.7377 +17064TIP3 H2 5816 0.168 6.011 13.748 0.3022 -0.7654 0.4767 +17065TIP3 OH2 5817 2.807 8.168 12.870 -0.1453 0.5976 -0.5933 +17065TIP3 H1 5818 2.846 8.254 12.861 -1.1331 0.9491 -1.7976 +17065TIP3 H2 5819 2.728 8.171 12.816 -1.0668 -0.5409 0.6021 +17066TIP3 OH2 5820 6.871 10.785 7.637 -0.1310 -0.3719 -0.1675 +17066TIP3 H1 5821 6.920 10.864 7.614 -0.0588 0.6234 2.9986 +17066TIP3 H2 5822 6.788 10.793 7.590 -0.4191 1.9938 0.6338 +17067TIP3 OH2 5823 6.536 6.504 10.038 -0.1612 -0.1218 0.1637 +17067TIP3 H1 5824 6.631 6.508 10.050 -0.2888 0.6261 1.0104 +17067TIP3 H2 5825 6.501 6.566 10.101 -1.2644 -0.9228 0.3758 +17068TIP3 OH2 5826 3.571 4.892 12.333 0.1990 0.4992 0.2908 +17068TIP3 H1 5827 3.661 4.916 12.355 0.1202 1.2880 -0.2245 +17068TIP3 H2 5828 3.569 4.889 12.237 -0.0928 -0.4346 0.3134 +17069TIP3 OH2 5829 9.075 6.253 11.384 0.2991 0.6483 0.0398 +17069TIP3 H1 5830 9.104 6.175 11.433 -0.4756 1.3602 1.7032 +17069TIP3 H2 5831 9.134 6.257 11.309 0.3577 -1.5414 -0.0970 +17070TIP3 OH2 5832 6.774 0.868 12.757 0.2664 -0.4681 0.4249 +17070TIP3 H1 5833 6.724 0.934 12.709 1.6165 -1.4190 -2.5143 +17070TIP3 H2 5834 6.753 0.785 12.715 2.5630 -1.1847 0.5477 +17071TIP3 OH2 5835 6.281 4.454 12.589 -0.2831 -0.1036 -0.2175 +17071TIP3 H1 5836 6.197 4.430 12.629 0.4203 -2.0135 0.2027 +17071TIP3 H2 5837 6.332 4.491 12.660 0.0511 -1.0964 0.0597 +17072TIP3 OH2 5838 0.304 2.580 11.875 -0.3720 -0.3500 -0.1231 +17072TIP3 H1 5839 0.237 2.602 11.810 -0.9517 0.8603 0.8308 +17072TIP3 H2 5840 0.261 2.518 11.934 0.0512 -1.2060 -0.7055 +17073TIP3 OH2 5841 1.109 8.979 13.498 0.0198 -0.0359 -0.2229 +17073TIP3 H1 5842 1.084 9.027 13.419 0.1489 1.3796 0.5623 +17073TIP3 H2 5843 1.074 9.032 13.570 -2.9582 -2.8875 0.6758 +17074TIP3 OH2 5844 11.323 10.206 10.883 -0.3815 -0.4389 0.9501 +17074TIP3 H1 5845 11.323 10.260 10.804 0.9985 0.3945 1.4944 +17074TIP3 H2 5846 11.264 10.252 10.943 -0.3985 -0.3722 0.8830 +17075TIP3 OH2 5847 5.524 9.644 8.269 -0.0299 0.3423 -0.4262 +17075TIP3 H1 5848 5.550 9.736 8.262 2.1981 -0.3294 -2.3813 +17075TIP3 H2 5849 5.517 9.615 8.178 0.3980 -1.7022 0.1475 +17076TIP3 OH2 5850 9.185 1.352 8.377 0.0948 0.1522 0.4755 +17076TIP3 H1 5851 9.206 1.444 8.362 -0.6813 0.2319 -0.1696 +17076TIP3 H2 5852 9.130 1.352 8.455 -0.1978 0.2732 0.2693 +17077TIP3 OH2 5853 8.635 7.031 8.960 0.5686 0.2079 0.1933 +17077TIP3 H1 5854 8.621 7.101 8.896 -1.0986 -0.0820 0.1755 +17077TIP3 H2 5855 8.688 6.966 8.914 1.8338 1.2832 0.0930 +17078TIP3 OH2 5856 10.350 9.090 12.229 -0.1845 -0.4480 -0.1713 +17078TIP3 H1 5857 10.304 9.123 12.152 -1.6854 -0.5835 0.6362 +17078TIP3 H2 5858 10.413 9.027 12.194 -1.4432 -1.1641 -1.2608 +17079TIP3 OH2 5859 3.403 7.157 14.862 -0.0940 0.7179 -0.0444 +17079TIP3 H1 5860 3.367 7.243 14.842 -0.5436 0.1640 -1.8929 +17079TIP3 H2 5861 3.432 7.123 14.777 -2.2605 -1.9574 0.1211 +17080TIP3 OH2 5862 8.217 -0.012 10.756 0.5351 0.2583 0.3801 +17080TIP3 H1 5863 8.233 -0.055 10.840 -0.1396 -2.5545 -0.8260 +17080TIP3 H2 5864 8.219 0.082 10.777 2.1774 -0.2641 3.1700 +17081TIP3 OH2 5865 1.280 9.751 10.216 -0.4076 0.2002 -0.1404 +17081TIP3 H1 5866 1.256 9.777 10.127 0.0079 -1.2822 -0.7190 +17081TIP3 H2 5867 1.207 9.698 10.246 -0.5759 0.7539 0.4391 +17082TIP3 OH2 5868 0.479 10.080 14.177 -0.0321 0.2077 0.0052 +17082TIP3 H1 5869 0.548 10.014 14.179 -0.9778 -0.8322 -0.5711 +17082TIP3 H2 5870 0.508 10.142 14.110 1.3393 0.9533 1.2403 +17083TIP3 OH2 5871 8.199 1.270 9.347 -0.4735 -0.1747 0.0408 +17083TIP3 H1 5872 8.185 1.191 9.295 0.1414 -0.6704 0.6183 +17083TIP3 H2 5873 8.206 1.340 9.281 -0.6045 -0.6554 -0.4957 +17084TIP3 OH2 5874 0.473 3.776 7.830 -0.6231 -0.1119 0.1435 +17084TIP3 H1 5875 0.401 3.824 7.787 0.1697 0.6712 -0.3472 +17084TIP3 H2 5876 0.550 3.830 7.814 0.3312 -1.6191 -0.5125 +17085TIP3 OH2 5877 3.324 3.152 10.576 0.5689 -0.2934 -0.2288 +17085TIP3 H1 5878 3.377 3.171 10.654 -2.9779 -0.7375 2.5985 +17085TIP3 H2 5879 3.375 3.088 10.527 2.6916 -0.5767 2.1442 +17086TIP3 OH2 5880 1.718 3.637 1.840 -0.5931 -0.2859 -0.5318 +17086TIP3 H1 5881 1.701 3.601 1.927 -0.2647 1.4401 0.2925 +17086TIP3 H2 5882 1.813 3.642 1.834 -0.5614 -1.7003 -1.5810 +17087TIP3 OH2 5883 8.366 4.737 7.906 0.1829 -0.0266 0.2181 +17087TIP3 H1 5884 8.308 4.786 7.848 1.6735 1.5709 -0.0216 +17087TIP3 H2 5885 8.372 4.650 7.866 -1.4747 -0.0232 -0.1078 +17088TIP3 OH2 5886 10.927 5.289 8.262 -0.4095 -0.5208 0.8970 +17088TIP3 H1 5887 10.876 5.220 8.219 0.4023 -2.4238 2.8078 +17088TIP3 H2 5888 10.898 5.287 8.353 0.3022 1.0579 1.1877 +17089TIP3 OH2 5889 8.189 8.668 8.393 -0.5022 0.1179 0.4629 +17089TIP3 H1 5890 8.284 8.679 8.405 -0.2188 -1.9718 0.3580 +17089TIP3 H2 5891 8.154 8.664 8.482 -0.1380 -1.6541 0.5547 +17090TIP3 OH2 5892 10.573 0.590 14.330 -0.4827 0.1458 -0.1497 +17090TIP3 H1 5893 10.559 0.683 14.347 -0.3536 0.1521 -0.0748 +17090TIP3 H2 5894 10.669 0.581 14.324 -0.5121 0.1110 -0.6787 +17091TIP3 OH2 5895 8.180 10.320 1.350 -0.2900 -0.9132 -0.4626 +17091TIP3 H1 5896 8.120 10.263 1.302 -1.3129 -0.0638 -0.2365 +17091TIP3 H2 5897 8.143 10.408 1.341 0.7810 -0.3918 -0.0870 +17092TIP3 OH2 5898 8.504 6.476 10.520 0.0743 0.4282 0.4730 +17092TIP3 H1 5899 8.485 6.498 10.611 1.9521 0.0603 0.9972 +17092TIP3 H2 5900 8.589 6.516 10.503 0.9859 -1.6512 -0.2626 +17093TIP3 OH2 5901 10.576 3.922 8.291 -0.1737 0.1164 0.3759 +17093TIP3 H1 5902 10.622 3.981 8.232 -0.7472 -0.2762 -0.4756 +17093TIP3 H2 5903 10.483 3.942 8.278 -0.2909 0.6834 1.8444 +17094TIP3 OH2 5904 5.249 0.015 9.098 0.4257 0.3034 -0.7347 +17094TIP3 H1 5905 5.260 0.107 9.123 -0.9126 0.5481 -0.9562 +17094TIP3 H2 5906 5.291 0.008 9.012 3.1421 -0.0337 0.5117 +17095TIP3 OH2 5907 10.472 6.019 15.095 -0.0340 -1.0306 -0.4763 +17095TIP3 H1 5908 10.487 6.113 15.099 -0.7724 -0.7476 -2.8437 +17095TIP3 H2 5909 10.484 5.989 15.185 1.8564 1.0450 0.0653 +17096TIP3 OH2 5910 11.118 8.916 11.555 -0.0299 0.1991 0.2346 +17096TIP3 H1 5911 11.057 8.990 11.546 -0.3955 -0.0788 0.3883 +17096TIP3 H2 5912 11.070 8.842 11.519 0.5280 0.1341 -0.3824 +17097TIP3 OH2 5913 8.018 10.199 9.883 0.5356 0.0699 -0.1815 +17097TIP3 H1 5914 7.959 10.246 9.942 -0.3382 -0.8026 -0.3333 +17097TIP3 H2 5915 8.102 10.198 9.929 0.7367 2.1922 -0.3872 +17098TIP3 OH2 5916 10.295 5.676 12.210 0.6311 0.6320 -0.4634 +17098TIP3 H1 5917 10.217 5.681 12.155 0.2841 -0.3193 -0.0769 +17098TIP3 H2 5918 10.351 5.613 12.165 0.6263 0.3480 -0.0765 +17099TIP3 OH2 5919 5.973 3.618 13.378 0.4512 0.1616 0.0231 +17099TIP3 H1 5920 5.880 3.641 13.385 0.4818 0.3903 -0.2899 +17099TIP3 H2 5921 6.012 3.652 13.458 0.3203 0.3429 0.0123 +17100TIP3 OH2 5922 7.991 10.786 10.997 0.4556 -0.0571 -0.4711 +17100TIP3 H1 5923 8.087 10.789 10.999 0.4399 1.8701 -0.6879 +17100TIP3 H2 5924 7.969 10.703 11.039 2.2275 -0.9378 -1.1647 +17101TIP3 OH2 5925 4.697 7.959 13.277 -0.2096 0.5585 -0.0491 +17101TIP3 H1 5926 4.718 7.913 13.358 -0.3347 0.8089 0.1269 +17101TIP3 H2 5927 4.603 7.947 13.266 -0.3801 1.3843 0.3880 +17102TIP3 OH2 5928 5.773 9.371 13.215 -0.0135 0.4821 0.7973 +17102TIP3 H1 5929 5.750 9.284 13.248 -0.3797 0.8944 1.6425 +17102TIP3 H2 5930 5.869 9.370 13.211 -0.0468 -0.4603 -0.6089 +17103TIP3 OH2 5931 11.523 4.556 9.327 -0.0738 0.3001 -0.1991 +17103TIP3 H1 5932 11.544 4.639 9.369 0.5377 1.4342 -2.5762 +17103TIP3 H2 5933 11.459 4.578 9.260 0.8824 -0.9206 -1.5810 +17104TIP3 OH2 5934 1.141 8.072 8.985 -0.2398 0.4445 0.0456 +17104TIP3 H1 5935 1.046 8.063 8.998 -0.1899 1.1255 1.0071 +17104TIP3 H2 5936 1.150 8.099 8.893 -0.9921 0.5398 -0.0061 +17105TIP3 OH2 5937 7.641 3.563 9.315 0.3721 -0.0343 -0.0021 +17105TIP3 H1 5938 7.584 3.635 9.289 -1.8230 -1.6819 0.0151 +17105TIP3 H2 5939 7.651 3.574 9.410 0.1165 0.2871 -0.0097 +17106TIP3 OH2 5940 1.965 2.932 14.097 0.5477 -0.5523 0.4921 +17106TIP3 H1 5941 1.907 2.950 14.024 1.1976 -0.5753 -0.0347 +17106TIP3 H2 5942 1.981 3.017 14.138 -2.8755 -0.9159 3.0117 +17107TIP3 OH2 5943 1.530 3.058 12.140 0.7091 -0.2290 -0.0917 +17107TIP3 H1 5944 1.530 2.962 12.132 1.7065 -0.2289 -0.1890 +17107TIP3 H2 5945 1.441 3.079 12.168 0.4031 -1.1647 -0.3030 +17108TIP3 OH2 5946 6.054 0.168 12.897 0.0344 -0.2138 -0.2412 +17108TIP3 H1 5947 6.051 0.079 12.860 -0.8014 -0.7879 1.1310 +17108TIP3 H2 5948 5.987 0.168 12.965 2.3983 0.3279 2.2446 +17109TIP3 OH2 5949 8.799 1.071 10.420 0.1058 -0.4331 -0.7242 +17109TIP3 H1 5950 8.826 1.044 10.508 -0.6818 0.8907 -0.0509 +17109TIP3 H2 5951 8.879 1.102 10.379 -0.0028 1.9299 0.6739 +17110TIP3 OH2 5952 10.401 4.132 13.392 -0.5006 0.4818 0.1272 +17110TIP3 H1 5953 10.426 4.078 13.317 0.8365 1.0054 0.1656 +17110TIP3 H2 5954 10.336 4.193 13.357 -0.4398 0.2278 -0.4301 +17111TIP3 OH2 5955 4.406 9.695 11.562 0.4128 -0.0740 0.0847 +17111TIP3 H1 5956 4.395 9.604 11.589 2.0575 -0.8572 -1.6599 +17111TIP3 H2 5957 4.440 9.739 11.641 -1.4646 -0.6368 1.2876 +17112TIP3 OH2 5958 3.146 8.998 8.957 -0.2929 0.0186 0.2358 +17112TIP3 H1 5959 3.200 8.920 8.949 -0.4446 -0.0978 0.3492 +17112TIP3 H2 5960 3.109 9.010 8.869 0.3773 0.4346 0.0039 +17113TIP3 OH2 5961 4.978 3.646 9.855 -0.2086 0.1398 0.2544 +17113TIP3 H1 5962 4.920 3.721 9.839 -0.5720 -0.0818 0.5152 +17113TIP3 H2 5963 4.978 3.598 9.772 0.0516 0.4413 0.0758 +17114TIP3 OH2 5964 11.104 5.758 8.086 0.1670 0.0626 -0.7662 +17114TIP3 H1 5965 11.111 5.778 8.179 -0.6148 -0.7783 -0.5177 +17114TIP3 H2 5966 11.027 5.806 8.057 0.5806 0.5675 -1.0647 +17115TIP3 OH2 5967 8.891 7.166 8.652 -0.4166 -0.5410 0.5312 +17115TIP3 H1 5968 8.916 7.143 8.562 -0.7612 -1.0550 0.5604 +17115TIP3 H2 5969 8.796 7.172 8.649 -0.3660 0.4672 0.6364 +17116TIP3 OH2 5970 8.763 9.812 11.160 0.4547 0.5198 -0.0456 +17116TIP3 H1 5971 8.772 9.905 11.140 0.7951 0.4868 -0.0532 +17116TIP3 H2 5972 8.840 9.791 11.212 0.3487 0.2567 0.0072 +17117TIP3 OH2 5973 9.942 2.565 8.319 0.1407 -0.0125 -0.0670 +17117TIP3 H1 5974 9.968 2.493 8.378 -0.7247 -0.5120 -0.2782 +17117TIP3 H2 5975 10.024 2.607 8.296 0.5124 0.2224 1.5301 +17118TIP3 OH2 5976 0.112 7.288 11.638 0.1673 0.0554 -0.2785 +17118TIP3 H1 5977 0.057 7.292 11.560 0.1398 0.5681 -0.2351 +17118TIP3 H2 5978 0.094 7.201 11.675 2.4949 -1.5119 -2.5091 +17119TIP3 OH2 5979 2.535 3.086 14.533 0.5037 -0.9309 0.0478 +17119TIP3 H1 5980 2.463 3.023 14.545 -0.4680 -0.0581 -1.0304 +17119TIP3 H2 5981 2.507 3.163 14.583 0.6197 -0.5450 -0.4762 +17120TIP3 OH2 5982 10.265 2.029 10.198 0.4411 -0.2121 0.6891 +17120TIP3 H1 5983 10.309 2.002 10.118 -1.7420 0.4098 -0.8149 +17120TIP3 H2 5984 10.289 2.121 10.209 2.8780 -0.9518 2.3329 +17121TIP3 OH2 5985 0.112 8.356 14.346 0.4086 0.0245 -0.1627 +17121TIP3 H1 5986 0.185 8.410 14.377 -0.1058 0.7314 -0.1671 +17121TIP3 H2 5987 0.048 8.359 14.416 0.2790 -0.4090 -0.2560 +17122TIP3 OH2 5988 5.995 1.645 13.263 -0.2679 0.3658 0.1225 +17122TIP3 H1 5989 6.082 1.606 13.276 1.0728 2.4549 -1.7701 +17122TIP3 H2 5990 5.991 1.716 13.327 -1.3330 -0.7567 1.3460 +17123TIP3 OH2 5991 5.432 3.183 8.586 -0.2055 0.4321 -0.0168 +17123TIP3 H1 5992 5.393 3.177 8.499 -0.3963 -1.8817 0.1592 +17123TIP3 H2 5993 5.358 3.183 8.646 -0.2280 -4.1801 0.3287 +17124TIP3 OH2 5994 9.262 7.442 10.796 -0.0606 0.2134 -0.3505 +17124TIP3 H1 5995 9.280 7.421 10.887 0.6084 0.5507 -0.4021 +17124TIP3 H2 5996 9.167 7.435 10.788 -0.0298 -0.8546 0.1116 +17125TIP3 OH2 5997 4.329 5.826 9.314 0.1507 -0.4272 0.0319 +17125TIP3 H1 5998 4.415 5.858 9.343 -0.7027 0.9737 1.1537 +17125TIP3 H2 5999 4.335 5.731 9.322 1.9153 -0.4406 -0.8833 +17126TIP3 OH2 6000 2.639 3.708 8.928 -0.2369 -0.1143 -0.1802 +17126TIP3 H1 6001 2.618 3.793 8.966 0.5557 -0.0474 0.1260 +17126TIP3 H2 6002 2.609 3.714 8.837 -0.0942 0.5239 -0.1885 +17127TIP3 OH2 6003 3.178 9.078 9.461 0.2625 0.0141 -0.2463 +17127TIP3 H1 6004 3.175 9.077 9.366 -3.1950 -2.3387 -0.2686 +17127TIP3 H2 6005 3.212 8.992 9.485 0.6645 0.4142 0.7047 +17128TIP3 OH2 6006 7.716 5.653 8.120 -0.2234 -0.0380 -0.2041 +17128TIP3 H1 6007 7.630 5.619 8.095 0.4826 -0.3436 -2.4392 +17128TIP3 H2 6008 7.778 5.593 8.079 1.1241 -0.6087 2.4667 +17129TIP3 OH2 6009 6.489 10.127 13.402 -0.0820 0.0580 0.3093 +17129TIP3 H1 6010 6.585 10.122 13.404 0.1018 -0.8189 -3.3242 +17129TIP3 H2 6011 6.460 10.037 13.414 -0.3436 0.0827 -0.1100 +17130TIP3 OH2 6012 10.861 8.000 14.767 -0.6802 -0.5274 -0.0582 +17130TIP3 H1 6013 10.950 7.988 14.801 -0.9488 -1.5619 0.3302 +17130TIP3 H2 6014 10.806 8.009 14.845 -1.1245 -1.5453 -0.2330 +17131TIP3 OH2 6015 9.715 0.294 10.821 0.0083 -0.2148 -0.2941 +17131TIP3 H1 6016 9.732 0.238 10.897 0.0062 -0.3776 -0.4128 +17131TIP3 H2 6017 9.642 0.251 10.776 0.2471 -0.3162 -0.5858 +17132TIP3 OH2 6018 4.262 0.386 11.357 -0.1252 1.0607 0.2128 +17132TIP3 H1 6019 4.319 0.461 11.374 0.0573 1.2975 -1.3101 +17132TIP3 H2 6020 4.232 0.398 11.267 -1.2909 0.0814 0.4361 +17133TIP3 OH2 6021 8.413 5.211 10.768 -0.1721 -0.5853 -0.1918 +17133TIP3 H1 6022 8.434 5.300 10.740 -0.4788 -0.9214 -1.5286 +17133TIP3 H2 6023 8.498 5.173 10.790 0.0190 -0.1481 -0.1563 +17134TIP3 OH2 6024 7.034 9.066 12.016 1.0378 0.1503 0.0779 +17134TIP3 H1 6025 6.983 9.000 12.064 2.0530 0.0269 1.0143 +17134TIP3 H2 6026 7.045 9.028 11.929 -0.6154 0.2627 -0.2092 +17135TIP3 OH2 6027 2.004 4.284 9.732 0.0968 -0.3015 -0.0112 +17135TIP3 H1 6028 1.929 4.298 9.790 -0.2837 -0.0571 -0.5585 +17135TIP3 H2 6029 2.007 4.189 9.719 -0.9996 -0.2037 -1.1307 +17136TIP3 OH2 6030 7.590 4.344 11.280 -0.0648 0.5169 -0.0298 +17136TIP3 H1 6031 7.660 4.292 11.319 0.0855 0.0688 -0.8846 +17136TIP3 H2 6032 7.633 4.394 11.211 -0.4853 0.6491 -0.1975 +17137TIP3 OH2 6033 1.184 1.371 10.209 -0.7432 0.2527 -0.0133 +17137TIP3 H1 6034 1.161 1.446 10.154 0.2923 1.9971 1.8099 +17137TIP3 H2 6035 1.271 1.344 10.178 -1.6171 -1.0500 -1.4720 +17138TIP3 OH2 6036 10.471 11.203 8.199 -0.1850 -0.4345 -0.3464 +17138TIP3 H1 6037 10.510 11.216 8.113 -2.9381 -0.4461 -1.6917 +17138TIP3 H2 6038 10.418 11.282 8.214 -0.7970 -1.0248 0.7122 +17139TIP3 OH2 6039 9.586 10.389 9.952 0.1470 -0.0710 -0.0263 +17139TIP3 H1 6040 9.634 10.335 9.890 -0.0851 -0.0660 -0.2127 +17139TIP3 H2 6041 9.495 10.387 9.920 -0.0355 -0.3462 0.5093 +17140TIP3 OH2 6042 10.778 5.359 13.788 0.2222 -0.3328 0.3386 +17140TIP3 H1 6043 10.813 5.443 13.757 2.2575 -1.9787 -2.1904 +17140TIP3 H2 6044 10.707 5.339 13.728 -2.0849 0.6508 2.5142 +17141TIP3 OH2 6045 8.045 3.496 14.214 -0.4391 -0.6255 -0.5509 +17141TIP3 H1 6046 8.098 3.433 14.262 -2.1792 -1.0177 0.9696 +17141TIP3 H2 6047 8.104 3.570 14.199 0.6746 -1.2229 0.6627 +17142TIP3 OH2 6048 10.164 1.658 12.304 0.3465 0.4489 0.1699 +17142TIP3 H1 6049 10.249 1.643 12.263 -0.9154 -0.4646 -2.3074 +17142TIP3 H2 6050 10.135 1.742 12.270 -0.5341 -0.1129 -0.5110 +17143TIP3 OH2 6051 10.050 9.306 14.389 -0.8832 0.3377 -0.3110 +17143TIP3 H1 6052 10.139 9.288 14.362 -0.5952 1.5382 -0.2177 +17143TIP3 H2 6053 10.023 9.382 14.337 -1.4389 0.6874 0.4505 +17144TIP3 OH2 6054 2.126 10.288 12.287 -0.0860 -0.5046 -0.0024 +17144TIP3 H1 6055 2.132 10.194 12.301 1.8354 -0.5260 -0.6518 +17144TIP3 H2 6056 2.211 10.322 12.317 -1.6604 1.4066 2.7785 +17145TIP3 OH2 6057 6.638 0.760 8.268 0.0483 0.6864 0.1046 +17145TIP3 H1 6058 6.691 0.752 8.188 0.9284 1.1115 0.6287 +17145TIP3 H2 6059 6.632 0.671 8.302 0.8140 0.6934 0.2734 +17146TIP3 OH2 6060 5.027 0.078 13.647 0.6334 -0.5161 -0.3191 +17146TIP3 H1 6061 5.024 0.173 13.634 -1.4014 -0.2992 1.2616 +17146TIP3 H2 6062 5.078 0.066 13.727 -0.0912 -0.6294 0.1413 +17147TIP3 OH2 6063 10.141 6.726 9.371 -0.4590 0.3774 -0.0739 +17147TIP3 H1 6064 10.116 6.811 9.335 -1.5311 -0.4162 -1.2550 +17147TIP3 H2 6065 10.195 6.686 9.303 0.7452 0.4160 0.8130 +17148TIP3 OH2 6066 6.432 0.378 8.238 0.0014 0.2389 -0.2902 +17148TIP3 H1 6067 6.370 0.427 8.185 0.6623 1.5791 0.1173 +17148TIP3 H2 6068 6.444 0.295 8.192 -1.0231 0.5242 -1.0951 +17149TIP3 OH2 6069 1.939 10.730 14.637 0.2399 0.1286 -0.0700 +17149TIP3 H1 6070 1.891 10.666 14.585 0.6333 -0.6865 0.5496 +17149TIP3 H2 6071 1.925 10.813 14.591 -2.2959 0.0715 0.4185 +17150TIP3 OH2 6072 2.337 1.888 8.481 0.3746 -0.0290 0.0790 +17150TIP3 H1 6073 2.430 1.909 8.470 0.2699 0.5438 0.2487 +17150TIP3 H2 6074 2.336 1.795 8.504 0.8652 -0.1924 -0.5093 +17151TIP3 OH2 6075 4.318 6.669 15.321 0.3057 0.1035 -0.4183 +17151TIP3 H1 6076 4.311 6.748 15.374 0.7618 0.9472 -1.5917 +17151TIP3 H2 6077 4.393 6.621 15.358 -0.6587 -0.3888 1.0250 +17152TIP3 OH2 6078 1.980 7.129 12.405 0.0479 -0.6952 0.5326 +17152TIP3 H1 6079 2.054 7.071 12.425 0.1273 -0.5913 0.5384 +17152TIP3 H2 6080 1.988 7.200 12.468 1.1275 0.3913 -0.7798 +17153TIP3 OH2 6081 5.501 7.428 11.717 0.3980 0.0416 -0.5928 +17153TIP3 H1 6082 5.496 7.503 11.776 0.4503 -0.7176 0.4136 +17153TIP3 H2 6083 5.435 7.367 11.751 -0.7531 0.2674 -2.3345 +17154TIP3 OH2 6084 7.095 8.631 9.085 -0.3689 0.4462 0.4778 +17154TIP3 H1 6085 7.101 8.722 9.116 -1.2694 0.3848 0.8622 +17154TIP3 H2 6086 7.001 8.617 9.071 -0.0537 0.2937 -1.7769 +17155TIP3 OH2 6087 3.613 2.251 13.552 -0.3165 -0.6700 -0.3160 +17155TIP3 H1 6088 3.574 2.167 13.528 0.1076 -0.9951 0.1275 +17155TIP3 H2 6089 3.692 2.228 13.600 -0.5357 -0.0241 0.3698 +17156TIP3 OH2 6090 8.765 3.540 14.391 0.0306 0.0912 0.4976 +17156TIP3 H1 6091 8.689 3.539 14.333 0.3562 2.1128 -0.0365 +17156TIP3 H2 6092 8.728 3.537 14.479 -0.6094 -0.0223 0.2339 +17157TIP3 OH2 6093 5.888 1.940 22.037 -0.3204 0.1231 -0.5878 +17157TIP3 H1 6094 5.979 1.948 22.006 -0.1327 1.3273 0.1805 +17157TIP3 H2 6095 5.896 1.903 22.124 -0.6907 -1.1396 -1.0722 +17158TIP3 OH2 6096 5.085 5.737 4.457 0.5317 -0.0478 -0.2254 +17158TIP3 H1 6097 5.173 5.739 4.495 1.1489 0.5577 -1.6079 +17158TIP3 H2 6098 5.051 5.651 4.479 0.6618 0.4286 2.0517 +17159TIP3 OH2 6099 1.026 4.663 3.424 0.2644 -0.0215 0.0567 +17159TIP3 H1 6100 1.106 4.637 3.469 0.2298 0.6075 0.4982 +17159TIP3 H2 6101 1.033 4.758 3.416 -0.7415 0.1204 0.6943 +17160TIP3 OH2 6102 4.475 9.866 1.742 -0.6785 -0.1963 0.1630 +17160TIP3 H1 6103 4.406 9.908 1.692 -0.7222 -0.5191 -0.0541 +17160TIP3 H2 6104 4.435 9.851 1.828 -0.8444 -0.2809 0.0736 +17161TIP3 OH2 6105 6.948 2.959 19.726 -0.0352 -0.5508 -0.6545 +17161TIP3 H1 6106 6.910 2.992 19.645 0.0443 -0.0561 -0.4964 +17161TIP3 H2 6107 6.897 2.881 19.748 0.2189 -0.9292 -1.4047 +17162TIP3 OH2 6108 4.971 3.190 2.564 -0.3870 -0.1483 0.4216 +17162TIP3 H1 6109 4.893 3.236 2.594 -0.6624 -1.2256 1.4040 +17162TIP3 H2 6110 4.975 3.111 2.617 0.5987 -0.8069 -0.5762 +17163TIP3 OH2 6111 2.947 7.963 0.754 0.2196 -0.2534 0.1456 +17163TIP3 H1 6112 3.038 7.933 0.749 -0.1366 -1.2620 -0.6604 +17163TIP3 H2 6113 2.904 7.919 0.681 -0.6734 1.1250 -0.1852 +17164TIP3 OH2 6114 5.523 4.492 1.342 0.0501 -0.6449 0.1434 +17164TIP3 H1 6115 5.449 4.493 1.402 -0.0734 -2.4591 0.0681 +17164TIP3 H2 6116 5.589 4.546 1.385 -0.1695 -1.5807 1.7576 +17165TIP3 OH2 6117 0.240 6.330 20.053 -0.0231 0.4995 0.4107 +17165TIP3 H1 6118 0.194 6.270 20.112 0.2543 0.7504 0.8896 +17165TIP3 H2 6119 0.328 6.293 20.045 -0.2028 0.1952 -0.2490 +17166TIP3 OH2 6120 8.831 1.594 20.293 -0.2500 -0.0135 -0.8505 +17166TIP3 H1 6121 8.909 1.648 20.277 -0.8802 0.5005 -2.3228 +17166TIP3 H2 6122 8.864 1.504 20.294 0.1553 0.0381 -3.3721 +17167TIP3 OH2 6123 10.264 2.209 3.848 0.1940 -0.4784 -0.3687 +17167TIP3 H1 6124 10.300 2.129 3.810 -0.0837 -1.2018 0.8274 +17167TIP3 H2 6125 10.254 2.268 3.774 -0.7074 -1.9601 -1.4964 +17168TIP3 OH2 6126 5.481 4.648 1.029 -0.9474 -0.1258 -0.3645 +17168TIP3 H1 6127 5.420 4.684 1.093 -0.2063 0.0381 0.2622 +17168TIP3 H2 6128 5.536 4.588 1.079 1.5969 2.1645 -0.1471 +17169TIP3 OH2 6129 0.382 1.707 0.585 0.6238 0.2005 0.6721 +17169TIP3 H1 6130 0.343 1.620 0.574 -0.1330 0.7964 -1.9280 +17169TIP3 H2 6131 0.395 1.739 0.496 1.3157 2.5827 1.5644 +17170TIP3 OH2 6132 11.277 3.017 1.824 -0.1431 -0.1379 0.3394 +17170TIP3 H1 6133 11.350 3.070 1.791 1.4807 -3.0668 -1.1677 +17170TIP3 H2 6134 11.318 2.956 1.885 -1.9404 0.2438 2.0115 +17171TIP3 OH2 6135 0.884 1.236 19.948 0.5578 -0.5870 -0.3349 +17171TIP3 H1 6136 0.871 1.158 20.003 -1.5708 0.2301 0.4160 +17171TIP3 H2 6137 0.910 1.304 20.009 -0.4235 -0.0124 -0.5490 +17172TIP3 OH2 6138 11.592 1.976 18.920 -0.1845 -0.2847 0.0858 +17172TIP3 H1 6139 11.612 2.063 18.884 -1.4682 0.3951 0.9452 +17172TIP3 H2 6140 11.507 1.954 18.883 -0.1163 -0.9393 0.3116 +17173TIP3 OH2 6141 10.256 10.499 2.249 0.2706 -0.0205 0.5450 +17173TIP3 H1 6142 10.308 10.572 2.283 1.7866 -0.7236 -0.1669 +17173TIP3 H2 6143 10.226 10.453 2.327 2.0484 -0.4821 1.0011 +17174TIP3 OH2 6144 11.154 7.595 1.914 0.3984 0.7126 0.7130 +17174TIP3 H1 6145 11.140 7.534 1.842 3.4496 0.6266 0.0493 +17174TIP3 H2 6146 11.072 7.593 1.964 -0.7181 -1.5126 -1.0283 +17175TIP3 OH2 6147 10.064 0.387 20.451 -0.1542 -0.6851 -0.2290 +17175TIP3 H1 6148 10.134 0.453 20.455 0.9196 -1.7400 -1.0822 +17175TIP3 H2 6149 9.988 0.435 20.418 0.1449 0.4743 0.6637 +17176TIP3 OH2 6150 10.226 5.268 21.185 -0.2728 -0.0073 -0.1195 +17176TIP3 H1 6151 10.165 5.327 21.142 -1.9949 -1.4047 0.2824 +17176TIP3 H2 6152 10.294 5.325 21.221 -0.6866 1.4826 -1.6215 +17177TIP3 OH2 6153 7.135 10.433 22.402 0.1959 0.2894 0.6647 +17177TIP3 H1 6154 7.122 10.501 22.336 1.8000 -1.3008 -1.4185 +17177TIP3 H2 6155 7.229 10.434 22.420 0.1915 -1.0897 0.9044 +17178TIP3 OH2 6156 3.011 7.683 21.448 -0.0787 -0.3407 -0.8338 +17178TIP3 H1 6157 3.034 7.765 21.404 -1.5787 0.5628 -0.0541 +17178TIP3 H2 6158 3.001 7.708 21.540 -0.0162 -1.5278 -0.4947 +17179TIP3 OH2 6159 1.955 9.745 2.133 0.2824 0.5718 -0.5090 +17179TIP3 H1 6160 1.927 9.733 2.224 1.1270 2.4732 0.0513 +17179TIP3 H2 6161 1.965 9.839 2.123 -1.5459 0.5927 -3.1385 +17180TIP3 OH2 6162 5.088 1.589 0.500 0.4819 0.6365 0.5122 +17180TIP3 H1 6163 5.040 1.661 0.459 -2.7495 -1.6416 -0.1192 +17180TIP3 H2 6164 5.055 1.586 0.590 -2.7870 -2.3729 -0.5244 +17181TIP3 OH2 6165 3.357 10.366 3.466 0.8423 0.5079 -0.2590 +17181TIP3 H1 6166 3.362 10.291 3.524 1.6460 0.9170 0.2266 +17181TIP3 H2 6167 3.360 10.329 3.378 0.0707 -0.0872 -0.0437 +17182TIP3 OH2 6168 2.055 11.550 0.247 0.4052 0.4463 -0.0169 +17182TIP3 H1 6169 2.064 11.638 0.210 -0.8017 0.7018 0.2536 +17182TIP3 H2 6170 2.099 11.493 0.184 1.9808 1.3254 0.2366 +17183TIP3 OH2 6171 8.551 0.949 21.423 -0.2341 -0.5597 -0.5317 +17183TIP3 H1 6172 8.559 0.857 21.449 2.3074 -0.1628 0.3913 +17183TIP3 H2 6173 8.500 0.990 21.493 1.1299 -0.7354 0.6077 +17184TIP3 OH2 6174 0.977 10.856 21.684 -0.0961 0.2223 -0.0203 +17184TIP3 H1 6175 0.999 10.895 21.769 0.0096 1.8161 -0.7407 +17184TIP3 H2 6176 0.885 10.830 21.692 -0.3512 1.1874 0.3087 +17185TIP3 OH2 6177 6.824 5.901 20.082 -0.3985 0.6649 -0.2919 +17185TIP3 H1 6178 6.854 5.817 20.117 -2.2492 -0.2150 -0.6843 +17185TIP3 H2 6179 6.741 5.880 20.038 0.5009 2.1900 -2.8873 +17186TIP3 OH2 6180 3.258 4.498 1.435 -0.3725 -0.2360 -0.4014 +17186TIP3 H1 6181 3.302 4.416 1.458 0.5432 0.1038 -0.8764 +17186TIP3 H2 6182 3.253 4.546 1.517 -0.1835 -0.4276 -0.2755 +17187TIP3 OH2 6183 11.130 3.181 20.062 0.2081 0.0413 0.0573 +17187TIP3 H1 6184 11.071 3.106 20.073 1.6877 -1.1456 0.2823 +17187TIP3 H2 6185 11.074 3.258 20.071 -1.2687 -1.0338 0.3626 +17188TIP3 OH2 6186 6.605 0.970 2.250 0.1744 -0.1427 -0.3279 +17188TIP3 H1 6187 6.523 1.019 2.248 0.8491 1.0073 -0.7657 +17188TIP3 H2 6188 6.581 0.884 2.285 -0.9819 0.5918 0.7409 +17189TIP3 OH2 6189 4.391 4.213 2.894 -0.1437 -0.3997 -0.3008 +17189TIP3 H1 6190 4.401 4.235 2.801 -1.0936 -0.7936 -0.5123 +17189TIP3 H2 6191 4.441 4.280 2.940 0.4686 -0.2944 -1.1053 +17190TIP3 OH2 6192 1.148 7.847 18.977 0.5334 -0.0416 -0.7586 +17190TIP3 H1 6193 1.205 7.781 18.937 -0.5822 -0.4456 -1.6956 +17190TIP3 H2 6194 1.210 7.910 19.016 1.6186 -1.3336 -0.3010 +17191TIP3 OH2 6195 8.700 1.273 0.803 -0.0132 0.2357 -0.4726 +17191TIP3 H1 6196 8.710 1.179 0.787 1.0240 0.3400 -0.4710 +17191TIP3 H2 6197 8.654 1.305 0.725 -0.4904 -0.2814 -0.4171 +17192TIP3 OH2 6198 2.388 1.135 3.297 -0.4095 -0.5374 -0.3611 +17192TIP3 H1 6199 2.418 1.197 3.364 -0.6607 -0.2874 -0.4801 +17192TIP3 H2 6200 2.293 1.133 3.307 -0.4639 -0.3436 -0.8505 +17193TIP3 OH2 6201 0.523 4.826 2.909 -0.0851 0.7099 0.0451 +17193TIP3 H1 6202 0.584 4.762 2.872 -0.0079 -0.0495 1.4036 +17193TIP3 H2 6203 0.552 4.836 3.000 0.0825 2.9232 -0.1979 +17194TIP3 OH2 6204 3.342 1.368 2.361 0.0352 0.9050 0.5844 +17194TIP3 H1 6205 3.389 1.450 2.353 1.9112 -0.2010 -0.3696 +17194TIP3 H2 6206 3.302 1.354 2.275 1.4078 -0.1092 0.0740 +17195TIP3 OH2 6207 7.321 7.652 0.833 0.4350 -0.0209 0.4164 +17195TIP3 H1 6208 7.274 7.576 0.798 1.2963 -0.4098 0.0811 +17195TIP3 H2 6209 7.344 7.704 0.756 -0.9616 1.0853 0.7064 +17196TIP3 OH2 6210 7.840 3.163 2.852 -0.4856 0.0513 0.3820 +17196TIP3 H1 6211 7.925 3.192 2.820 -0.6747 0.3265 0.1229 +17196TIP3 H2 6212 7.784 3.161 2.774 -0.4669 -1.0770 0.3712 +17197TIP3 OH2 6213 4.736 1.200 0.363 -0.1472 -0.2151 -0.1877 +17197TIP3 H1 6214 4.651 1.244 0.366 -0.0314 -0.0379 1.3610 +17197TIP3 H2 6215 4.767 1.214 0.274 -0.1424 2.8529 0.1668 +17198TIP3 OH2 6216 4.641 1.736 21.693 0.2829 0.2479 -0.0374 +17198TIP3 H1 6217 4.711 1.797 21.668 0.0587 0.0036 -1.3006 +17198TIP3 H2 6218 4.572 1.793 21.728 1.7280 0.3813 2.8885 +17199TIP3 OH2 6219 10.630 8.686 22.207 -0.0634 -0.0030 -0.0567 +17199TIP3 H1 6220 10.666 8.774 22.217 0.0680 0.0724 -1.1041 +17199TIP3 H2 6221 10.558 8.683 22.270 -1.5688 1.6936 -1.5783 +17200TIP3 OH2 6222 4.183 7.273 3.385 -0.4247 -0.3267 0.5620 +17200TIP3 H1 6223 4.145 7.314 3.307 0.2038 0.1202 0.4793 +17200TIP3 H2 6224 4.133 7.193 3.398 -1.5922 0.4004 0.6359 +17201TIP3 OH2 6225 2.739 10.554 21.082 0.6744 -0.6273 -0.0484 +17201TIP3 H1 6226 2.777 10.623 21.137 0.0229 -0.3850 0.1097 +17201TIP3 H2 6227 2.766 10.576 20.993 -1.4081 1.1760 -0.3283 +17202TIP3 OH2 6228 6.560 1.851 19.991 -0.6218 0.0883 0.1588 +17202TIP3 H1 6229 6.474 1.834 20.029 -0.0060 -1.6343 0.8356 +17202TIP3 H2 6230 6.582 1.940 20.021 -3.3053 1.7808 -2.3002 +17203TIP3 OH2 6231 8.043 0.069 1.699 -0.0481 0.0052 0.5067 +17203TIP3 H1 6232 8.105 0.133 1.664 1.2360 -1.0500 0.7735 +17203TIP3 H2 6233 7.993 0.038 1.623 1.8838 -1.3885 -0.2571 +17204TIP3 OH2 6234 8.136 9.826 2.159 -0.0122 0.1687 -0.0836 +17204TIP3 H1 6235 8.088 9.759 2.208 0.5200 -0.7525 -0.7798 +17204TIP3 H2 6236 8.187 9.776 2.095 -0.1117 1.2850 -1.0607 +17205TIP3 OH2 6237 10.164 0.879 2.336 -0.3773 0.7696 0.1192 +17205TIP3 H1 6238 10.249 0.902 2.374 -0.1922 -0.9442 0.7902 +17205TIP3 H2 6239 10.101 0.930 2.387 -0.1468 -1.5589 2.9596 +17206TIP3 OH2 6240 9.348 7.230 3.159 -0.2472 -0.0556 -0.2843 +17206TIP3 H1 6241 9.317 7.320 3.149 -1.1164 -0.3838 -0.6537 +17206TIP3 H2 6242 9.270 7.176 3.143 -0.6264 -0.8120 3.2715 +17207TIP3 OH2 6243 4.278 8.985 21.738 0.4889 0.0711 0.0419 +17207TIP3 H1 6244 4.267 8.960 21.829 -2.1892 -0.5053 -0.3351 +17207TIP3 H2 6245 4.211 9.053 21.723 1.9871 1.3799 -1.0922 +17208TIP3 OH2 6246 8.314 4.752 20.485 -0.0630 0.4707 -0.2552 +17208TIP3 H1 6247 8.391 4.809 20.487 -0.1591 0.6396 -0.9650 +17208TIP3 H2 6248 8.318 4.709 20.400 -1.4491 1.4862 -0.8876 +17209TIP3 OH2 6249 7.674 4.808 4.434 0.0087 -0.4394 -0.0089 +17209TIP3 H1 6250 7.643 4.870 4.369 -2.3350 -1.9584 -0.4699 +17209TIP3 H2 6251 7.609 4.812 4.505 1.0543 -0.7465 1.0014 +17210TIP3 OH2 6252 5.302 1.764 21.686 -0.1071 0.2394 -0.7146 +17210TIP3 H1 6253 5.300 1.793 21.777 -1.0594 -0.9039 -0.3471 +17210TIP3 H2 6254 5.386 1.718 21.677 0.4056 1.1454 -0.6872 +17211TIP3 OH2 6255 8.026 1.084 1.011 -0.1389 -0.8196 0.0744 +17211TIP3 H1 6256 8.019 1.084 1.107 -0.3459 -0.4077 0.0612 +17211TIP3 H2 6257 7.957 1.144 0.982 0.2056 -0.6027 -0.3075 +17212TIP3 OH2 6258 11.159 6.346 1.120 0.3751 0.2465 -0.5534 +17212TIP3 H1 6259 11.203 6.261 1.121 1.7982 0.9639 0.0450 +17212TIP3 H2 6260 11.091 6.340 1.187 2.0661 0.3740 1.2312 +17213TIP3 OH2 6261 8.890 7.672 2.655 -0.1132 0.2907 0.4444 +17213TIP3 H1 6262 8.947 7.646 2.582 0.5929 0.4587 0.9269 +17213TIP3 H2 6263 8.929 7.754 2.686 -0.5933 0.3783 0.8115 +17214TIP3 OH2 6264 3.980 6.692 22.310 0.4591 -0.0429 -0.4189 +17214TIP3 H1 6265 3.962 6.673 22.218 -2.7814 -0.3784 0.1591 +17214TIP3 H2 6266 4.066 6.733 22.310 1.0268 -1.0137 -3.4509 +17215TIP3 OH2 6267 0.775 10.097 18.921 0.3019 0.2615 -0.1380 +17215TIP3 H1 6268 0.717 10.022 18.913 0.8286 -0.2002 0.2728 +17215TIP3 H2 6269 0.760 10.148 18.841 -1.9215 1.0855 0.7492 +17216TIP3 OH2 6270 3.292 10.423 1.038 0.1943 0.2769 -0.1744 +17216TIP3 H1 6271 3.269 10.391 0.951 -1.5281 0.9037 0.0213 +17216TIP3 H2 6272 3.235 10.498 1.052 1.8852 1.4727 0.6814 +17217TIP3 OH2 6273 6.255 10.594 21.672 -0.0182 -0.4115 -0.3263 +17217TIP3 H1 6274 6.181 10.537 21.694 -0.3744 0.2910 0.3640 +17217TIP3 H2 6275 6.298 10.610 21.756 -0.4804 1.0794 -0.3375 +17218TIP3 OH2 6276 5.384 0.110 21.452 -0.3405 -0.0359 0.5266 +17218TIP3 H1 6277 5.320 0.171 21.488 -0.1115 0.6394 -0.1819 +17218TIP3 H2 6278 5.463 0.125 21.504 -0.8454 -1.1419 1.6558 +17219TIP3 OH2 6279 5.176 3.626 1.273 -0.2119 -0.5869 0.0119 +17219TIP3 H1 6280 5.094 3.659 1.237 -0.7566 0.0289 1.7064 +17219TIP3 H2 6281 5.189 3.677 1.353 1.9924 -0.4649 -0.3641 +17220TIP3 OH2 6282 2.106 1.491 2.616 0.1268 0.3508 0.5132 +17220TIP3 H1 6283 2.101 1.578 2.655 -2.5713 0.5810 -0.1648 +17220TIP3 H2 6284 2.019 1.453 2.631 0.7716 -1.6663 -0.4934 +17221TIP3 OH2 6285 11.470 2.507 20.153 -0.4907 -0.0455 0.6348 +17221TIP3 H1 6286 11.516 2.586 20.180 -1.2955 1.6409 -2.4091 +17221TIP3 H2 6287 11.484 2.445 20.224 2.5129 1.8807 1.9132 +17222TIP3 OH2 6288 11.531 5.000 0.163 0.3291 0.2862 -0.7112 +17222TIP3 H1 6289 11.440 4.970 0.166 0.5086 -0.4394 -1.5874 +17222TIP3 H2 6290 11.531 5.070 0.097 0.3727 0.3825 -0.6078 +17223TIP3 OH2 6291 3.751 2.521 20.630 -0.5837 0.2148 -0.0414 +17223TIP3 H1 6292 3.765 2.458 20.701 -0.4081 -0.5323 -0.7260 +17223TIP3 H2 6293 3.814 2.591 20.647 0.0932 -0.4014 0.0294 +17224TIP3 OH2 6294 8.722 7.270 -0.010 0.3290 -0.2951 0.1398 +17224TIP3 H1 6295 8.803 7.310 0.020 0.5636 -0.3640 -0.3880 +17224TIP3 H2 6296 8.702 7.204 0.056 0.6857 -0.2531 0.2900 +17225TIP3 OH2 6297 8.513 2.773 0.253 0.1696 0.1189 -0.0762 +17225TIP3 H1 6298 8.485 2.681 0.256 0.4691 0.0593 1.1714 +17225TIP3 H2 6299 8.569 2.784 0.329 0.1059 1.3577 -0.1887 +17226TIP3 OH2 6300 2.479 4.842 20.278 -0.1216 -0.0210 0.0132 +17226TIP3 H1 6301 2.471 4.788 20.356 0.3429 -0.5085 -0.2621 +17226TIP3 H2 6302 2.558 4.808 20.234 -1.2792 -0.8857 -1.5094 +17227TIP3 OH2 6303 1.318 7.068 19.451 0.1903 -0.1132 -0.4900 +17227TIP3 H1 6304 1.304 6.987 19.402 -0.4498 -0.9597 1.0162 +17227TIP3 H2 6305 1.411 7.066 19.475 -0.0817 -1.0902 0.6230 +17228TIP3 OH2 6306 2.477 6.590 21.253 -0.4004 0.6899 -0.1210 +17228TIP3 H1 6307 2.420 6.520 21.284 -1.1590 1.5711 0.5530 +17228TIP3 H2 6308 2.547 6.595 21.318 0.0388 0.0955 -0.5478 +17229TIP3 OH2 6309 3.581 0.159 2.895 -0.0351 -0.5308 0.1037 +17229TIP3 H1 6310 3.671 0.139 2.923 0.1644 -0.1360 -0.2336 +17229TIP3 H2 6311 3.570 0.108 2.815 1.0196 1.7845 -1.6238 +17230TIP3 OH2 6312 4.039 3.342 21.010 0.2685 0.8698 0.3811 +17230TIP3 H1 6313 4.024 3.339 21.105 1.1277 -2.1592 0.5232 +17230TIP3 H2 6314 4.130 3.370 21.000 0.6074 -0.1118 0.5699 +17231TIP3 OH2 6315 4.257 4.940 2.065 -0.1631 -0.2319 0.4182 +17231TIP3 H1 6316 4.301 4.909 1.986 0.1308 0.4482 0.3077 +17231TIP3 H2 6317 4.177 4.982 2.032 -1.0027 -1.5835 0.6255 +17232TIP3 OH2 6318 5.342 1.544 2.582 0.4142 -0.2041 -0.1343 +17232TIP3 H1 6319 5.248 1.552 2.601 0.5977 -0.1269 0.7826 +17232TIP3 H2 6320 5.345 1.520 2.490 -0.6239 -2.5311 0.3399 +17233TIP3 OH2 6321 3.556 4.881 19.810 -0.2615 -0.1513 -0.0949 +17233TIP3 H1 6322 3.591 4.954 19.759 -1.1031 0.2771 -0.0739 +17233TIP3 H2 6323 3.504 4.831 19.748 -1.2166 0.3227 0.3113 +17234TIP3 OH2 6324 9.001 0.492 19.399 -0.5443 -0.5463 -0.8698 +17234TIP3 H1 6325 8.959 0.456 19.321 -1.2457 -2.3207 0.2664 +17234TIP3 H2 6326 8.929 0.512 19.458 0.0635 -1.0379 0.0604 +17235TIP3 OH2 6327 5.099 6.513 21.850 -0.3545 0.0681 -0.5905 +17235TIP3 H1 6328 5.059 6.579 21.793 -2.7656 -0.9869 -0.2722 +17235TIP3 H2 6329 5.129 6.562 21.926 -0.3772 1.0311 -1.1875 +17236TIP3 OH2 6330 8.259 8.798 21.088 0.0808 0.1016 0.1566 +17236TIP3 H1 6331 8.264 8.824 21.180 0.1538 3.2877 -0.6429 +17236TIP3 H2 6332 8.165 8.795 21.068 0.0861 0.6260 0.0444 +17237TIP3 OH2 6333 2.725 5.187 21.296 0.3569 0.3929 0.1021 +17237TIP3 H1 6334 2.639 5.148 21.285 -0.8461 2.7633 0.5581 +17237TIP3 H2 6335 2.757 5.153 21.379 -1.1758 1.2626 1.0861 +17238TIP3 OH2 6336 10.502 0.887 0.881 0.0717 -0.3680 0.4037 +17238TIP3 H1 6337 10.472 0.916 0.795 0.2409 0.2135 0.5299 +17238TIP3 H2 6338 10.517 0.969 0.929 -2.7508 -0.5986 1.9544 +17239TIP3 OH2 6339 10.633 2.338 1.643 0.1148 0.2945 0.1477 +17239TIP3 H1 6340 10.658 2.396 1.715 2.4281 -1.3849 0.7948 +17239TIP3 H2 6341 10.704 2.346 1.579 0.7310 -2.0489 0.4372 +17240TIP3 OH2 6342 3.596 4.292 20.169 -0.0417 0.1844 0.1157 +17240TIP3 H1 6343 3.662 4.258 20.109 2.2944 0.3552 2.4368 +17240TIP3 H2 6344 3.637 4.369 20.209 -1.6745 0.3517 1.5891 +17241TIP3 OH2 6345 9.635 10.470 19.991 0.0750 0.2231 -0.2188 +17241TIP3 H1 6346 9.616 10.421 20.071 -1.5821 2.2791 0.7344 +17241TIP3 H2 6347 9.564 10.447 19.932 0.6657 -0.3823 -0.7224 +17242TIP3 OH2 6348 10.807 10.935 1.764 0.1051 -0.2640 -0.4556 +17242TIP3 H1 6349 10.879 10.888 1.808 1.4700 1.4739 -0.7185 +17242TIP3 H2 6350 10.832 11.027 1.770 -0.4937 0.1820 -3.3826 +17243TIP3 OH2 6351 2.320 5.385 20.367 -0.5194 0.1317 -0.1806 +17243TIP3 H1 6352 2.257 5.411 20.435 -0.2517 0.6407 -0.1226 +17243TIP3 H2 6353 2.284 5.304 20.330 0.2541 -1.1717 1.7914 +17244TIP3 OH2 6354 10.624 2.370 0.918 0.5191 -0.0143 -0.3814 +17244TIP3 H1 6355 10.592 2.294 0.967 3.2105 1.1992 3.8078 +17244TIP3 H2 6356 10.545 2.413 0.886 -1.4841 -1.6236 2.0463 +17245TIP3 OH2 6357 1.197 3.883 0.165 0.0547 0.2466 0.3644 +17245TIP3 H1 6358 1.202 3.904 0.258 2.0833 0.8877 0.1576 +17245TIP3 H2 6359 1.209 3.788 0.161 0.0352 0.2258 0.7529 +17246TIP3 OH2 6360 8.616 7.419 20.313 -0.2373 0.3694 0.0370 +17246TIP3 H1 6361 8.662 7.349 20.359 -0.2780 0.9324 0.9765 +17246TIP3 H2 6362 8.559 7.374 20.251 -0.6722 -0.4610 1.0139 +17247TIP3 OH2 6363 1.599 8.825 0.835 0.5811 0.2318 0.1674 +17247TIP3 H1 6364 1.532 8.757 0.839 -1.1542 1.8918 0.8567 +17247TIP3 H2 6365 1.682 8.777 0.832 -0.4955 -1.8886 1.8262 +17248TIP3 OH2 6366 8.461 6.853 0.711 -0.1436 0.2799 -0.3063 +17248TIP3 H1 6367 8.483 6.793 0.640 1.1335 -0.1667 0.4149 +17248TIP3 H2 6368 8.516 6.930 0.696 2.4670 -1.0035 1.7301 +17249TIP3 OH2 6369 6.733 0.906 1.329 -0.0720 -0.2821 0.2047 +17249TIP3 H1 6370 6.756 0.814 1.323 -0.3198 -0.2874 -0.7937 +17249TIP3 H2 6371 6.710 0.932 1.240 -1.0614 0.4673 0.6482 +17250TIP3 OH2 6372 8.745 1.540 3.055 0.3179 -0.1177 -0.2724 +17250TIP3 H1 6373 8.813 1.588 3.103 0.1210 -0.9484 0.8778 +17250TIP3 H2 6374 8.788 1.458 3.030 -0.1559 -0.4971 0.1517 +17251TIP3 OH2 6375 2.315 5.796 0.100 -0.0921 -0.1403 -0.3152 +17251TIP3 H1 6376 2.254 5.723 0.108 -1.0196 0.7294 0.8697 +17251TIP3 H2 6377 2.330 5.804 0.006 -0.4943 -1.4266 -0.5062 +17252TIP3 OH2 6378 0.431 10.591 21.251 -0.2731 0.4725 -0.5318 +17252TIP3 H1 6379 0.460 10.562 21.164 -0.0325 0.8448 -0.5757 +17252TIP3 H2 6380 0.391 10.513 21.290 -2.9367 0.9958 -2.0368 +17253TIP3 OH2 6381 1.384 9.737 0.345 0.7720 -0.0674 -0.0102 +17253TIP3 H1 6382 1.451 9.697 0.399 0.1238 0.3765 1.1719 +17253TIP3 H2 6383 1.421 9.821 0.318 0.9320 -0.0983 0.1154 +17254TIP3 OH2 6384 6.438 2.421 2.129 -0.1079 0.0063 -0.0987 +17254TIP3 H1 6385 6.512 2.466 2.088 0.8423 -1.8652 -0.5448 +17254TIP3 H2 6386 6.448 2.330 2.103 -1.7794 -0.5436 1.0284 +17255TIP3 OH2 6387 8.297 6.865 21.712 0.5184 0.0475 -0.4614 +17255TIP3 H1 6388 8.249 6.948 21.710 2.5315 1.3013 -0.2321 +17255TIP3 H2 6389 8.364 6.874 21.644 0.4763 -1.6101 -0.7609 +17256TIP3 OH2 6390 6.957 11.304 0.754 -0.1549 0.1940 0.0069 +17256TIP3 H1 6391 6.969 11.226 0.808 -0.2564 0.5532 0.5620 +17256TIP3 H2 6392 6.924 11.271 0.670 2.6617 -0.6558 -0.8750 +17257TIP3 OH2 6393 3.430 6.780 3.652 -0.0899 0.4545 -0.2134 +17257TIP3 H1 6394 3.403 6.824 3.733 0.2250 -1.3124 0.8936 +17257TIP3 H2 6395 3.348 6.758 3.608 -0.3984 -1.2149 1.1120 +17258TIP3 OH2 6396 2.401 6.631 0.852 -0.2254 -0.4300 -0.1581 +17258TIP3 H1 6397 2.491 6.650 0.826 -1.1664 1.3843 -2.4501 +17258TIP3 H2 6398 2.391 6.537 0.838 1.1552 -0.5571 -0.3847 +17259TIP3 OH2 6399 4.732 7.007 21.076 0.1818 -0.7475 0.1683 +17259TIP3 H1 6400 4.642 7.033 21.092 0.6422 1.9053 -1.0602 +17259TIP3 H2 6401 4.736 6.916 21.106 -2.6345 -0.6763 1.0603 +17260TIP3 OH2 6402 5.659 9.668 21.027 0.1920 -0.9548 -0.7859 +17260TIP3 H1 6403 5.570 9.635 21.042 -0.3766 0.7757 -0.0637 +17260TIP3 H2 6404 5.716 9.600 21.061 -0.9345 -0.9582 1.2298 +17261TIP3 OH2 6405 7.154 7.868 21.678 0.3739 -0.5743 -0.4758 +17261TIP3 H1 6406 7.092 7.936 21.703 2.0653 0.3714 1.4663 +17261TIP3 H2 6407 7.115 7.787 21.709 -0.5554 -0.1974 -0.6239 +17262TIP3 OH2 6408 9.133 1.217 22.079 -0.0443 -0.4915 0.0694 +17262TIP3 H1 6409 9.041 1.217 22.053 -0.0322 -1.2851 0.0198 +17262TIP3 H2 6410 9.174 1.280 22.020 -1.1491 2.6494 2.3355 +17263TIP3 OH2 6411 5.037 2.518 0.579 -0.2039 0.1311 -0.2929 +17263TIP3 H1 6412 5.028 2.442 0.635 -0.3771 0.0535 -0.4247 +17263TIP3 H2 6413 5.074 2.484 0.498 -1.6781 -0.0752 -0.9177 +17264TIP3 OH2 6414 6.614 10.494 2.625 -0.4400 -0.6613 -0.4582 +17264TIP3 H1 6415 6.623 10.555 2.698 3.3130 -2.6172 1.0096 +17264TIP3 H2 6416 6.539 10.439 2.648 0.3061 -0.8644 1.7442 +17265TIP3 OH2 6417 1.162 0.403 1.360 0.2292 0.1251 -0.3184 +17265TIP3 H1 6418 1.155 0.419 1.454 0.6322 -0.6574 -0.1408 +17265TIP3 H2 6419 1.098 0.461 1.320 0.4862 0.9169 0.3949 +17266TIP3 OH2 6420 2.013 2.265 1.016 -0.0267 -0.3391 0.1086 +17266TIP3 H1 6421 2.100 2.296 1.039 -0.0038 -1.3760 1.5581 +17266TIP3 H2 6422 1.991 2.202 1.085 -1.4807 -0.8961 -0.8198 +17267TIP3 OH2 6423 6.004 0.218 2.190 -0.5530 -0.4371 0.2098 +17267TIP3 H1 6424 5.926 0.221 2.135 0.0259 1.3284 -0.6172 +17267TIP3 H2 6425 5.994 0.293 2.250 0.4925 -0.1721 0.0699 +17268TIP3 OH2 6426 5.320 2.172 19.987 0.0453 -0.2177 -0.0328 +17268TIP3 H1 6427 5.301 2.092 20.036 -0.0165 -0.1095 0.1179 +17268TIP3 H2 6428 5.412 2.163 19.961 -0.1130 -0.5854 -0.4768 +17269TIP3 OH2 6429 0.233 5.931 19.552 0.5728 -0.4390 0.4292 +17269TIP3 H1 6430 0.266 6.014 19.585 1.2322 -0.9032 0.9831 +17269TIP3 H2 6431 0.197 5.951 19.466 2.3181 0.1079 -0.2094 +17270TIP3 OH2 6432 6.086 2.041 21.660 -0.2622 -0.0419 0.1835 +17270TIP3 H1 6433 6.153 2.107 21.643 0.8282 -0.9099 0.9844 +17270TIP3 H2 6434 6.126 1.959 21.630 -1.2820 -0.4633 -0.0519 +17271TIP3 OH2 6435 2.515 5.107 2.191 0.5687 0.3040 0.2525 +17271TIP3 H1 6436 2.563 5.170 2.137 0.7263 0.5885 0.7112 +17271TIP3 H2 6437 2.558 5.111 2.276 -0.0920 0.3669 0.5955 +17272TIP3 OH2 6438 8.590 8.519 19.493 -0.0048 -0.3041 0.0007 +17272TIP3 H1 6439 8.563 8.589 19.434 0.0542 0.3142 0.6873 +17272TIP3 H2 6440 8.633 8.455 19.436 1.3503 0.9435 -0.4516 +17273TIP3 OH2 6441 5.302 8.463 2.444 0.1793 -0.4175 0.3772 +17273TIP3 H1 6442 5.351 8.385 2.419 -0.0511 0.1290 -1.9733 +17273TIP3 H2 6443 5.311 8.522 2.369 -0.3337 1.5004 1.7496 +17274TIP3 OH2 6444 4.128 0.623 19.585 -0.2234 0.8515 0.5131 +17274TIP3 H1 6445 4.190 0.655 19.651 0.5484 1.2827 -0.4023 +17274TIP3 H2 6446 4.183 0.578 19.521 -0.5247 3.1651 -1.5172 +17275TIP3 OH2 6447 7.217 10.744 19.585 -0.1372 -0.3188 0.5072 +17275TIP3 H1 6448 7.253 10.784 19.506 0.6406 -1.0258 0.4853 +17275TIP3 H2 6449 7.201 10.653 19.560 -1.0981 -0.2360 0.7900 +17276TIP3 OH2 6450 2.128 1.407 22.216 0.2156 -0.4271 0.1242 +17276TIP3 H1 6451 2.145 1.345 22.287 -0.2432 -0.0891 0.5387 +17276TIP3 H2 6452 2.190 1.479 22.231 -1.7112 0.9902 1.8629 +17277TIP3 OH2 6453 3.568 1.784 19.758 0.6246 -0.2229 0.4704 +17277TIP3 H1 6454 3.579 1.879 19.753 -0.5926 -0.0286 1.0429 +17277TIP3 H2 6455 3.517 1.762 19.681 -0.3330 -0.1928 1.0827 +17278TIP3 OH2 6456 8.171 9.577 1.368 0.0847 0.1031 0.1123 +17278TIP3 H1 6457 8.223 9.499 1.386 -0.8515 -0.5099 0.2818 +17278TIP3 H2 6458 8.201 9.607 1.283 -1.0530 -1.7637 -1.0317 +17279TIP3 OH2 6459 3.255 11.578 3.399 0.1108 0.6296 -0.0824 +17279TIP3 H1 6460 3.205 11.552 3.476 0.3392 2.5571 0.7933 +17279TIP3 H2 6461 3.308 11.502 3.378 -0.4846 -0.1924 1.2312 +17280TIP3 OH2 6462 9.404 0.358 0.416 0.6419 -0.2588 -0.4357 +17280TIP3 H1 6463 9.397 0.415 0.339 -0.6778 -0.5845 -0.5845 +17280TIP3 H2 6464 9.320 0.313 0.420 0.5358 0.0203 1.4050 +17281TIP3 OH2 6465 6.793 4.387 19.860 -0.3011 0.0782 -0.3473 +17281TIP3 H1 6466 6.706 4.347 19.858 -0.9983 1.5266 -1.8594 +17281TIP3 H2 6467 6.846 4.333 19.801 -0.2867 -0.5657 0.2525 +17282TIP3 OH2 6468 6.862 3.230 2.456 -0.2252 -0.2302 0.0838 +17282TIP3 H1 6469 6.840 3.320 2.432 0.2692 -0.2388 -0.4279 +17282TIP3 H2 6470 6.955 3.233 2.478 0.6137 -1.1358 -2.8518 +17283TIP3 OH2 6471 4.323 0.161 20.847 0.9226 0.5552 -0.4886 +17283TIP3 H1 6472 4.289 0.195 20.765 4.2509 1.3990 -1.6896 +17283TIP3 H2 6473 4.417 0.180 20.844 1.3602 -0.2249 3.1148 +17284TIP3 OH2 6474 8.645 1.380 19.757 -0.1556 0.3188 -0.1727 +17284TIP3 H1 6475 8.582 1.351 19.823 -1.6480 -0.4592 -1.8361 +17284TIP3 H2 6476 8.636 1.475 19.755 -2.1856 0.1539 -1.1593 +17285TIP3 OH2 6477 7.634 5.929 18.447 0.3812 0.5384 0.1950 +17285TIP3 H1 6478 7.677 5.895 18.526 0.1067 0.2000 0.1984 +17285TIP3 H2 6479 7.659 5.867 18.378 1.3021 1.2890 -0.1594 +17286TIP3 OH2 6480 1.823 4.752 2.115 0.5997 0.9517 -0.1949 +17286TIP3 H1 6481 1.739 4.789 2.088 0.7952 2.5184 1.1833 +17286TIP3 H2 6482 1.888 4.815 2.084 1.6473 -1.5866 -3.7830 +17287TIP3 OH2 6483 7.689 3.912 3.805 -0.3675 -0.6938 -0.0779 +17287TIP3 H1 6484 7.783 3.912 3.790 -0.3310 1.2234 -0.0988 +17287TIP3 H2 6485 7.651 3.875 3.725 0.2232 1.8982 -1.6634 +17288TIP3 OH2 6486 8.890 4.503 21.399 0.0874 -0.1091 0.0254 +17288TIP3 H1 6487 8.932 4.460 21.473 -1.6802 -2.5193 -0.2668 +17288TIP3 H2 6488 8.955 4.567 21.369 2.1950 -1.3830 1.5612 +17289TIP3 OH2 6489 10.340 11.022 0.441 0.2217 -0.6374 0.4085 +17289TIP3 H1 6490 10.332 10.967 0.519 1.7981 -0.6514 0.5956 +17289TIP3 H2 6491 10.393 11.097 0.470 0.6557 -0.5489 -0.5884 +17290TIP3 OH2 6492 5.324 6.151 4.249 0.0407 -0.3685 0.0014 +17290TIP3 H1 6493 5.300 6.062 4.275 1.4569 -0.9074 -0.4552 +17290TIP3 H2 6494 5.357 6.142 4.160 -1.6015 0.9363 -0.8001 +17291TIP3 OH2 6495 3.364 10.793 0.357 0.1838 -0.9703 0.1875 +17291TIP3 H1 6496 3.276 10.825 0.377 0.4651 -1.0928 1.7696 +17291TIP3 H2 6497 3.354 10.745 0.275 -0.5427 1.8389 -1.5438 +17292TIP3 OH2 6498 9.604 7.929 0.577 0.3918 0.3016 0.4240 +17292TIP3 H1 6499 9.657 7.957 0.502 -1.0522 0.4745 -0.5674 +17292TIP3 H2 6500 9.561 8.009 0.607 -0.5881 -0.1257 0.1672 +17293TIP3 OH2 6501 4.797 10.714 19.277 -0.0464 -0.2288 0.2228 +17293TIP3 H1 6502 4.853 10.657 19.330 -0.5467 -1.8218 -0.8573 +17293TIP3 H2 6503 4.814 10.686 19.187 -2.8774 -1.1523 -0.1281 +17294TIP3 OH2 6504 1.478 3.456 20.658 0.1360 -0.1484 -0.6146 +17294TIP3 H1 6505 1.448 3.541 20.625 -0.4154 -0.4748 -0.9644 +17294TIP3 H2 6506 1.520 3.477 20.741 -1.0532 0.3346 -0.1055 +17295TIP3 OH2 6507 10.519 6.915 19.152 0.5137 -0.0913 0.4413 +17295TIP3 H1 6508 10.548 6.824 19.150 -0.0592 -0.3019 -2.2801 +17295TIP3 H2 6509 10.424 6.909 19.153 0.4159 0.3831 -1.7307 +17296TIP3 OH2 6510 0.373 2.515 21.512 0.0500 -0.2974 -0.0588 +17296TIP3 H1 6511 0.400 2.428 21.484 -0.4333 -1.8762 3.7947 +17296TIP3 H2 6512 0.278 2.514 21.507 0.0626 0.2409 -0.5256 +17297TIP3 OH2 6513 3.358 9.956 19.205 0.5231 -0.4370 0.6970 +17297TIP3 H1 6514 3.351 10.052 19.204 2.2393 -0.2928 0.8906 +17297TIP3 H2 6515 3.358 9.931 19.113 1.2781 -0.1394 0.6096 +17298TIP3 OH2 6516 6.436 4.974 20.756 -0.0786 -0.0252 0.2056 +17298TIP3 H1 6517 6.344 4.958 20.735 0.0747 -0.3554 -0.2492 +17298TIP3 H2 6518 6.461 5.050 20.703 -0.7677 1.7211 2.2666 +17299TIP3 OH2 6519 7.316 6.080 2.153 0.0207 0.6781 -0.3314 +17299TIP3 H1 6520 7.407 6.078 2.122 -0.2356 -1.4177 -1.1594 +17299TIP3 H2 6521 7.296 5.988 2.173 -0.9366 1.4642 2.9721 +17300TIP3 OH2 6522 8.904 5.400 3.307 -0.2728 0.4063 0.0321 +17300TIP3 H1 6523 8.839 5.343 3.266 -0.0469 0.9483 -1.1295 +17300TIP3 H2 6524 8.960 5.341 3.357 -0.4176 -0.3091 -0.6291 +17301TIP3 OH2 6525 1.321 7.965 21.008 -0.3350 -0.2146 -0.0132 +17301TIP3 H1 6526 1.259 7.960 21.081 0.1517 -1.9150 0.3352 +17301TIP3 H2 6527 1.404 7.933 21.045 0.1212 -0.3337 -1.0910 +17302TIP3 OH2 6528 1.534 0.188 0.569 0.2225 -0.1170 -0.0633 +17302TIP3 H1 6529 1.488 0.260 0.614 -0.9395 -0.9210 0.0842 +17302TIP3 H2 6530 1.516 0.204 0.476 -1.1404 -0.9168 0.0425 +17303TIP3 OH2 6531 9.752 1.900 2.712 0.3282 -0.2463 0.1208 +17303TIP3 H1 6532 9.790 1.844 2.780 -0.6254 -2.0779 -0.7665 +17303TIP3 H2 6533 9.797 1.871 2.631 -0.9638 -0.5318 -0.5173 +17304TIP3 OH2 6534 1.771 0.887 20.063 0.4056 -0.8925 -0.4187 +17304TIP3 H1 6535 1.816 0.897 19.979 0.3236 -0.4926 -0.4203 +17304TIP3 H2 6536 1.840 0.868 20.126 0.5538 -0.5007 -0.4592 +17305TIP3 OH2 6537 11.580 2.494 0.557 0.1059 -0.1518 0.5389 +17305TIP3 H1 6538 11.616 2.477 0.644 0.1976 -0.7379 0.3918 +17305TIP3 H2 6539 11.493 2.529 0.573 -0.0237 -0.6165 0.8635 +17306TIP3 OH2 6540 5.949 11.467 19.488 0.7119 0.6459 0.0478 +17306TIP3 H1 6541 6.002 11.501 19.416 1.4969 -0.3161 0.1397 +17306TIP3 H2 6542 5.997 11.491 19.567 -1.1672 3.5043 0.4566 +17307TIP3 OH2 6543 9.296 1.845 20.987 -0.1605 -0.0116 -0.5420 +17307TIP3 H1 6544 9.236 1.846 21.061 -0.5709 -1.8372 -0.7865 +17307TIP3 H2 6545 9.383 1.857 21.026 -0.5008 0.6253 0.0412 +17308TIP3 OH2 6546 5.054 4.489 21.929 -0.1482 0.0690 -0.1726 +17308TIP3 H1 6547 4.991 4.502 21.858 0.0809 -0.5186 -0.4881 +17308TIP3 H2 6548 5.085 4.399 21.917 -0.3020 -0.1204 0.8316 +17309TIP3 OH2 6549 1.054 2.258 20.020 -0.6804 0.2389 -0.6259 +17309TIP3 H1 6550 1.023 2.345 20.047 -1.3945 0.2504 -1.4373 +17309TIP3 H2 6551 1.102 2.225 20.096 1.5724 2.2527 -1.0839 +17310TIP3 OH2 6552 3.709 1.785 2.517 -0.7047 -0.3475 0.7856 +17310TIP3 H1 6553 3.795 1.809 2.551 -0.4379 -1.2642 0.7656 +17310TIP3 H2 6554 3.670 1.869 2.492 0.3228 0.0447 0.4471 +17311TIP3 OH2 6555 8.357 11.578 3.050 0.3359 -0.5014 0.4895 +17311TIP3 H1 6556 8.404 11.604 2.971 -0.6243 0.5376 0.2374 +17311TIP3 H2 6557 8.375 11.484 3.059 -1.0688 -1.1115 -2.0550 +17312TIP3 OH2 6558 8.148 5.737 1.389 -0.3730 -0.3634 0.5925 +17312TIP3 H1 6559 8.226 5.723 1.443 0.0112 -0.1408 0.1030 +17312TIP3 H2 6560 8.151 5.831 1.367 0.4985 -0.7954 -1.3546 +17313TIP3 OH2 6561 6.484 6.357 20.672 -0.0427 -0.5739 -0.4042 +17313TIP3 H1 6562 6.460 6.326 20.584 -0.0337 -1.3653 -0.1417 +17313TIP3 H2 6563 6.530 6.439 20.657 -3.2316 1.2694 -0.9108 +17314TIP3 OH2 6564 0.945 2.100 0.549 0.6735 -0.1765 0.5803 +17314TIP3 H1 6565 0.900 2.157 0.611 0.9790 0.3700 0.3103 +17314TIP3 H2 6566 0.980 2.029 0.603 1.6206 0.7119 1.1686 +17315TIP3 OH2 6567 7.891 4.414 22.423 -0.3854 -0.4329 0.5754 +17315TIP3 H1 6568 7.913 4.333 22.378 -1.2926 -0.5612 0.3377 +17315TIP3 H2 6569 7.879 4.389 22.514 -1.1924 -0.6739 0.4100 +17316TIP3 OH2 6570 5.984 7.926 2.611 -0.2102 0.1486 -0.0217 +17316TIP3 H1 6571 6.013 7.837 2.630 1.3533 0.2713 -1.6207 +17316TIP3 H2 6572 6.055 7.965 2.560 -0.9557 2.2563 0.4238 +17317TIP3 OH2 6573 10.505 4.657 20.793 -0.2245 -0.2373 -0.5695 +17317TIP3 H1 6574 10.465 4.680 20.709 -0.9319 0.5138 -0.0504 +17317TIP3 H2 6575 10.552 4.736 20.820 -1.0916 -0.0094 0.3410 +17318TIP3 OH2 6576 11.215 10.132 3.612 0.3719 0.4127 -0.1005 +17318TIP3 H1 6577 11.180 10.080 3.685 -0.3556 2.4177 1.0611 +17318TIP3 H2 6578 11.240 10.215 3.652 2.2137 0.7223 -1.7541 +17319TIP3 OH2 6579 3.479 9.473 2.025 0.0936 -0.2741 0.0577 +17319TIP3 H1 6580 3.531 9.393 2.033 -0.6110 -0.5736 2.2880 +17319TIP3 H2 6581 3.525 9.538 2.078 -0.7215 0.0464 0.3859 +17320TIP3 OH2 6582 11.523 2.287 4.398 -0.0321 -0.2614 -0.2008 +17320TIP3 H1 6583 11.429 2.289 4.381 -0.6806 -3.0500 2.1532 +17320TIP3 H2 6584 11.531 2.287 4.493 2.1947 -1.8252 -0.2790 +17321TIP3 OH2 6585 7.089 8.583 2.126 -0.2834 -0.3413 0.1628 +17321TIP3 H1 6586 7.128 8.617 2.046 2.5152 -0.5344 1.3219 +17321TIP3 H2 6587 7.082 8.489 2.112 1.7240 -0.6041 0.6564 +17322TIP3 OH2 6588 5.325 6.452 0.799 -0.1981 -0.5936 0.5215 +17322TIP3 H1 6589 5.278 6.389 0.745 -0.7952 -0.7831 1.2479 +17322TIP3 H2 6590 5.388 6.493 0.739 -1.4614 -0.1421 -0.5332 +17323TIP3 OH2 6591 3.720 3.379 22.233 0.5344 -0.1327 -0.4226 +17323TIP3 H1 6592 3.686 3.316 22.170 -0.9555 -0.3451 0.5430 +17323TIP3 H2 6593 3.764 3.326 22.299 -1.8231 -0.3641 1.0751 +17324TIP3 OH2 6594 9.510 11.183 21.366 -0.0870 -0.6487 -0.4274 +17324TIP3 H1 6595 9.471 11.198 21.452 -1.1356 0.6577 -1.0928 +17324TIP3 H2 6596 9.571 11.111 21.380 -1.3675 -1.5185 1.0642 +17325TIP3 OH2 6597 5.572 8.070 0.255 -0.2752 0.1753 0.2800 +17325TIP3 H1 6598 5.612 8.075 0.342 -3.2217 -1.7862 1.9259 +17325TIP3 H2 6599 5.559 7.976 0.239 0.6650 0.4205 -2.6215 +17326TIP3 OH2 6600 10.595 1.434 20.359 -0.3564 -0.0419 -0.0543 +17326TIP3 H1 6601 10.548 1.456 20.278 -1.4695 -2.1135 -0.0270 +17326TIP3 H2 6602 10.554 1.488 20.426 0.5488 1.6710 -0.8280 +17327TIP3 OH2 6603 10.735 10.177 20.976 0.0552 -0.3572 -0.4581 +17327TIP3 H1 6604 10.689 10.164 20.893 -0.4556 -2.7337 0.1318 +17327TIP3 H2 6605 10.698 10.111 21.034 1.3393 0.3915 1.2752 +17328TIP3 OH2 6606 4.124 0.190 20.643 0.3107 0.2996 -0.1919 +17328TIP3 H1 6607 4.138 0.220 20.553 1.5436 0.3709 0.0094 +17328TIP3 H2 6608 4.068 0.257 20.682 -1.0835 -0.2264 -1.1587 +17329TIP3 OH2 6609 4.097 10.086 20.318 -0.9042 -0.1018 -0.2308 +17329TIP3 H1 6610 4.035 10.053 20.383 -1.1412 -0.2009 -0.5085 +17329TIP3 H2 6611 4.045 10.096 20.238 -0.7387 0.5307 -0.2653 +17330TIP3 OH2 6612 1.370 2.551 21.463 -0.2816 0.1717 -0.4613 +17330TIP3 H1 6613 1.340 2.570 21.374 0.4730 0.2379 -0.7099 +17330TIP3 H2 6614 1.357 2.633 21.511 -0.3174 0.2546 -0.6142 +17331TIP3 OH2 6615 4.089 10.100 21.943 -0.5055 -0.1704 -0.3235 +17331TIP3 H1 6616 4.098 10.115 21.849 -1.2821 -0.6562 -0.4856 +17331TIP3 H2 6617 4.132 10.016 21.959 -1.3767 -0.6531 -0.4537 +17332TIP3 OH2 6618 3.070 9.300 19.777 0.3650 0.0334 -0.7846 +17332TIP3 H1 6619 3.165 9.310 19.786 0.1531 1.5047 0.2280 +17332TIP3 H2 6620 3.034 9.383 19.808 -1.2143 -0.0347 -2.2461 +17333TIP3 OH2 6621 9.169 3.763 1.278 -0.3698 0.1973 -0.1956 +17333TIP3 H1 6622 9.246 3.706 1.270 -2.3538 -2.6563 -0.3685 +17333TIP3 H2 6623 9.145 3.784 1.188 0.3896 1.4134 -0.1297 +17334TIP3 OH2 6624 9.014 4.875 2.124 0.7152 0.0793 -0.5029 +17334TIP3 H1 6625 9.013 4.784 2.155 -2.1488 0.0413 -0.4254 +17334TIP3 H2 6626 8.985 4.870 2.033 -0.0477 0.9514 -0.3177 +17335TIP3 OH2 6627 9.134 2.200 19.818 0.0128 0.0400 -0.3248 +17335TIP3 H1 6628 9.085 2.222 19.897 2.1461 3.9266 0.1738 +17335TIP3 H2 6629 9.225 2.195 19.847 0.6444 -0.4245 -2.2353 +17336TIP3 OH2 6630 10.639 2.456 21.968 -0.4017 0.1185 -0.5475 +17336TIP3 H1 6631 10.557 2.448 22.016 -0.8758 0.2542 -1.3401 +17336TIP3 H2 6632 10.694 2.511 22.024 -1.5020 1.5864 -0.8766 +17337TIP3 OH2 6633 6.454 0.022 0.572 0.0762 0.0012 -0.0587 +17337TIP3 H1 6634 6.497 -0.010 0.652 -0.4221 0.7991 0.5407 +17337TIP3 H2 6635 6.481 0.113 0.566 1.1312 -0.3713 -1.5215 +17338TIP3 OH2 6636 2.395 2.761 20.961 -0.0862 0.5500 -0.1260 +17338TIP3 H1 6637 2.302 2.782 20.954 0.2780 2.2376 -0.3691 +17338TIP3 H2 6638 2.431 2.784 20.875 0.7593 1.1078 0.3695 +17339TIP3 OH2 6639 0.957 3.503 22.167 0.1782 0.2820 -0.3211 +17339TIP3 H1 6640 0.893 3.449 22.120 0.8846 -1.0155 0.1691 +17339TIP3 H2 6641 1.011 3.440 22.215 0.2292 1.5073 1.2914 +17340TIP3 OH2 6642 2.827 6.393 2.728 0.2311 0.2972 -0.2852 +17340TIP3 H1 6643 2.904 6.375 2.783 1.2936 1.0799 -1.4488 +17340TIP3 H2 6644 2.809 6.311 2.683 2.3732 0.8541 -2.3460 +17341TIP3 OH2 6645 10.118 3.145 20.087 -0.1338 -0.6652 -0.1897 +17341TIP3 H1 6646 10.119 3.052 20.065 0.6354 -0.5370 -0.7487 +17341TIP3 H2 6647 10.210 3.167 20.101 -0.2598 0.1273 -0.5627 +17342TIP3 OH2 6648 6.356 6.775 0.682 -0.0575 0.5177 0.2690 +17342TIP3 H1 6649 6.320 6.855 0.719 -0.0375 -0.2975 2.1972 +17342TIP3 H2 6650 6.283 6.736 0.634 -0.3743 1.1515 0.2305 +17343TIP3 OH2 6651 2.967 7.145 0.873 -0.3921 0.0345 0.1619 +17343TIP3 H1 6652 3.019 7.101 0.940 1.2946 0.7884 -0.5920 +17343TIP3 H2 6653 2.987 7.098 0.792 -0.9340 0.3133 -0.1392 +17344TIP3 OH2 6654 6.830 10.500 22.248 -0.1775 -0.4759 -0.0974 +17344TIP3 H1 6655 6.758 10.561 22.260 -1.7903 -2.5279 1.4275 +17344TIP3 H2 6656 6.854 10.473 22.337 0.3149 -2.2025 -0.7112 +17345TIP3 OH2 6657 0.742 9.813 19.426 -0.1055 -0.1709 0.1861 +17345TIP3 H1 6658 0.687 9.892 19.426 -0.0541 -0.1332 -0.5147 +17345TIP3 H2 6659 0.680 9.740 19.431 -0.1906 -0.1134 -0.0491 +17346TIP3 OH2 6660 5.088 3.417 22.440 -0.3351 -0.0183 -0.5677 +17346TIP3 H1 6661 5.103 3.332 22.398 -1.7665 -0.4504 -0.2458 +17346TIP3 H2 6662 5.145 3.416 22.517 -0.7287 -0.9169 -0.2780 +17347TIP3 OH2 6663 6.361 1.360 21.796 -0.1297 0.0484 0.0892 +17347TIP3 H1 6664 6.448 1.325 21.780 0.9762 2.0422 1.3856 +17347TIP3 H2 6665 6.341 1.337 21.887 0.1475 1.6955 0.6052 +17348TIP3 OH2 6666 2.276 4.655 21.781 -0.6238 0.2168 -0.0597 +17348TIP3 H1 6667 2.189 4.685 21.752 -0.5997 0.1964 -0.1558 +17348TIP3 H2 6668 2.273 4.662 21.876 -0.8578 -0.1337 -0.0368 +17349TIP3 OH2 6669 7.806 11.099 2.888 0.3733 -0.0393 0.7036 +17349TIP3 H1 6670 7.892 11.083 2.849 0.5546 -1.9621 1.7449 +17349TIP3 H2 6671 7.800 11.034 2.959 -2.3740 -0.7427 -0.0492 +17350TIP3 OH2 6672 4.447 0.830 2.354 -0.3081 0.1931 -0.4891 +17350TIP3 H1 6673 4.390 0.793 2.421 0.3096 0.1604 0.0308 +17350TIP3 H2 6674 4.525 0.776 2.357 -0.2113 0.2885 -1.1347 +17351TIP3 OH2 6675 10.498 2.316 20.825 0.1161 0.2815 0.0897 +17351TIP3 H1 6676 10.515 2.286 20.914 2.0633 -0.0989 -0.3586 +17351TIP3 H2 6677 10.495 2.235 20.773 -2.0644 0.4151 -0.0846 +17352TIP3 OH2 6678 6.537 4.919 1.191 0.3585 -0.0028 0.5694 +17352TIP3 H1 6679 6.596 4.970 1.247 -0.6757 0.3807 1.3470 +17352TIP3 H2 6680 6.504 4.849 1.248 0.6238 -0.6711 -0.0732 +17353TIP3 OH2 6681 1.146 7.434 2.584 0.0576 -0.1282 -0.3430 +17353TIP3 H1 6682 1.184 7.511 2.626 -1.2954 0.6693 -0.5344 +17353TIP3 H2 6683 1.188 7.360 2.628 0.3835 0.7051 0.7990 +17354TIP3 OH2 6684 4.036 3.201 0.533 -0.0783 -0.5544 0.4995 +17354TIP3 H1 6685 3.982 3.163 0.603 -0.9963 -1.0023 -0.4374 +17354TIP3 H2 6686 4.005 3.291 0.526 0.6321 -0.2377 1.2633 +17355TIP3 OH2 6687 7.355 9.593 21.849 -0.3755 0.2614 -0.4065 +17355TIP3 H1 6688 7.295 9.668 21.845 -0.6807 -0.0283 -1.7136 +17355TIP3 H2 6689 7.302 9.523 21.889 -1.0364 -0.0760 -1.8100 +17356TIP3 OH2 6690 2.523 4.644 21.680 0.0647 -0.3509 0.2117 +17356TIP3 H1 6691 2.436 4.668 21.709 -0.8280 -1.7941 -1.1150 +17356TIP3 H2 6692 2.572 4.726 21.677 -1.5917 0.6445 -0.1649 +17357TIP3 OH2 6693 5.350 10.497 2.141 0.0908 0.4880 -0.0401 +17357TIP3 H1 6694 5.317 10.410 2.120 -0.2797 0.7892 -0.7685 +17357TIP3 H2 6695 5.326 10.550 2.065 1.0648 1.0312 0.0055 +17358TIP3 OH2 6696 3.509 6.330 19.183 0.1107 -0.1837 -0.0832 +17358TIP3 H1 6697 3.479 6.381 19.108 -1.3248 0.2289 0.7350 +17358TIP3 H2 6698 3.509 6.392 19.256 -0.6536 -1.0832 0.7036 +17359TIP3 OH2 6699 0.856 2.861 1.411 -0.4770 0.2544 0.8616 +17359TIP3 H1 6700 0.824 2.845 1.323 -0.3084 -0.9340 0.9894 +17359TIP3 H2 6701 0.823 2.787 1.462 -2.2405 1.9151 2.2686 +17360TIP3 OH2 6702 2.034 0.857 19.930 -0.4559 -0.4451 -0.8820 +17360TIP3 H1 6703 2.072 0.814 19.853 3.0225 0.6484 0.0542 +17360TIP3 H2 6704 2.076 0.943 19.933 0.0883 -0.6936 2.5682 +17361TIP3 OH2 6705 2.549 10.572 19.317 0.2579 -0.0517 0.7740 +17361TIP3 H1 6706 2.605 10.636 19.360 -0.8676 0.1328 2.0346 +17361TIP3 H2 6707 2.601 10.541 19.242 1.0845 1.8378 0.5014 +17362TIP3 OH2 6708 1.230 6.130 3.749 -0.1809 -0.4795 -0.1524 +17362TIP3 H1 6709 1.144 6.088 3.749 0.3768 -1.7373 1.8017 +17362TIP3 H2 6710 1.291 6.059 3.769 0.8513 1.0477 2.6863 +17363TIP3 OH2 6711 9.648 4.156 19.861 0.2344 0.2245 0.1743 +17363TIP3 H1 6712 9.631 4.195 19.947 2.0125 0.5593 0.4140 +17363TIP3 H2 6713 9.739 4.180 19.842 1.6914 -4.1271 0.5498 +17364TIP3 OH2 6714 9.615 1.107 1.328 -0.2527 -0.5377 -0.3398 +17364TIP3 H1 6715 9.622 1.063 1.243 -0.8064 -1.4909 0.0772 +17364TIP3 H2 6716 9.637 1.039 1.391 -0.9214 -0.1572 0.3217 +17365TIP3 OH2 6717 4.589 1.499 0.533 0.0585 0.4289 0.0070 +17365TIP3 H1 6718 4.535 1.577 0.520 -0.0530 0.0943 -1.7826 +17365TIP3 H2 6719 4.661 1.510 0.472 0.0270 -0.8710 -0.2905 +17366TIP3 OH2 6720 3.981 5.402 1.617 0.3661 0.0115 -0.0001 +17366TIP3 H1 6721 3.992 5.351 1.537 -1.0176 -0.7127 0.2275 +17366TIP3 H2 6722 3.892 5.438 1.610 0.7895 1.2022 0.5196 +17367TIP3 OH2 6723 0.708 9.929 2.642 0.0036 -0.2725 0.1250 +17367TIP3 H1 6724 0.616 9.911 2.621 -0.0035 0.9013 -0.9903 +17367TIP3 H2 6725 0.729 10.006 2.589 1.2736 0.2270 1.3246 +17368TIP3 OH2 6726 5.587 3.967 2.795 -0.0770 -0.5851 0.0614 +17368TIP3 H1 6727 5.597 3.872 2.801 -2.1311 -0.8354 0.1615 +17368TIP3 H2 6728 5.587 3.986 2.702 -0.2254 -0.7673 0.0238 +17369TIP3 OH2 6729 1.726 3.596 1.563 0.2959 0.2077 0.1526 +17369TIP3 H1 6730 1.735 3.500 1.561 -1.4700 0.0059 -2.5796 +17369TIP3 H2 6731 1.722 3.617 1.656 0.6581 -2.3787 0.8360 +17370TIP3 OH2 6732 7.356 5.434 0.274 -0.2691 0.0862 0.0775 +17370TIP3 H1 6733 7.347 5.472 0.187 -1.7526 -1.5246 -0.5252 +17370TIP3 H2 6734 7.302 5.490 0.330 -3.6064 -1.7276 -1.0530 +17371TIP3 OH2 6735 2.750 4.321 2.093 0.2008 -0.0837 0.2153 +17371TIP3 H1 6736 2.717 4.390 2.036 0.6449 -0.3507 -0.3793 +17371TIP3 H2 6737 2.845 4.320 2.077 0.1430 -1.1292 -0.1248 +17372TIP3 OH2 6738 5.628 1.944 3.599 -0.0824 -0.3640 0.3466 +17372TIP3 H1 6739 5.573 1.887 3.653 0.5512 1.9086 3.6607 +17372TIP3 H2 6740 5.709 1.953 3.649 2.2812 -1.2273 -2.9665 +17373TIP3 OH2 6741 4.715 1.507 18.889 -0.1326 0.0903 0.8316 +17373TIP3 H1 6742 4.691 1.564 18.816 0.8468 -1.1374 -0.5195 +17373TIP3 H2 6743 4.660 1.430 18.878 0.5065 -0.3960 0.9559 +17374TIP3 OH2 6744 1.717 9.159 18.879 -0.0142 0.0820 0.5177 +17374TIP3 H1 6745 1.646 9.095 18.885 0.3668 -0.2827 1.2511 +17374TIP3 H2 6746 1.797 9.106 18.872 0.2192 0.4863 0.0130 +17375TIP3 OH2 6747 10.736 6.583 21.116 -0.7893 -0.1312 -0.0052 +17375TIP3 H1 6748 10.719 6.494 21.086 -5.9864 0.7705 -0.6981 +17375TIP3 H2 6749 10.680 6.594 21.192 -0.7887 2.7076 -0.3061 +17376TIP3 OH2 6750 8.823 7.917 1.305 0.4063 -0.1332 0.0634 +17376TIP3 H1 6751 8.759 7.938 1.373 2.9919 1.4183 2.2178 +17376TIP3 H2 6752 8.896 7.877 1.352 2.8836 2.2290 -1.4934 +17377TIP3 OH2 6753 5.928 10.080 2.519 -0.1847 -0.4229 -0.4677 +17377TIP3 H1 6754 6.010 10.031 2.517 0.1584 0.1388 -0.4471 +17377TIP3 H2 6755 5.901 10.085 2.428 -1.2088 -2.2474 -0.3126 +17378TIP3 OH2 6756 6.794 7.356 3.430 -0.5298 0.3454 -0.5755 +17378TIP3 H1 6757 6.728 7.323 3.368 -0.2089 -0.7063 -0.3791 +17378TIP3 H2 6758 6.875 7.314 3.402 -0.3000 0.2063 0.2899 +17379TIP3 OH2 6759 10.409 9.463 3.005 -0.2332 -0.0297 0.4588 +17379TIP3 H1 6760 10.328 9.492 2.963 0.0012 1.3753 0.9125 +17379TIP3 H2 6761 10.421 9.524 3.078 0.8994 -0.6173 0.7842 +17380TIP3 OH2 6762 0.303 8.783 3.063 0.4593 -0.1299 0.2120 +17380TIP3 H1 6763 0.397 8.775 3.081 0.5310 -0.0123 -0.0985 +17380TIP3 H2 6764 0.263 8.794 3.149 0.6384 -1.0634 0.4244 +17381TIP3 OH2 6765 9.228 4.891 21.492 0.1038 -0.7893 -0.2822 +17381TIP3 H1 6766 9.230 4.909 21.586 -0.4805 -0.0083 -0.4139 +17381TIP3 H2 6767 9.215 4.976 21.451 -1.2587 -1.3079 -0.9889 +17382TIP3 OH2 6768 1.669 3.184 19.729 0.0214 0.8685 -0.3282 +17382TIP3 H1 6769 1.681 3.098 19.688 -0.7359 0.2867 0.6473 +17382TIP3 H2 6770 1.648 3.242 19.656 -0.1027 0.0987 -0.9215 +17383TIP3 OH2 6771 9.012 8.448 19.933 0.7741 0.5007 -0.0962 +17383TIP3 H1 6772 9.056 8.503 19.999 4.3724 -2.1151 0.0061 +17383TIP3 H2 6773 8.962 8.385 19.985 0.9770 0.4299 0.0173 +17384TIP3 OH2 6774 10.737 3.362 0.764 0.4655 -0.1624 -0.7138 +17384TIP3 H1 6775 10.804 3.362 0.696 -1.0315 0.9495 -2.2696 +17384TIP3 H2 6776 10.671 3.300 0.732 -0.3670 0.5538 -0.3958 +17385TIP3 OH2 6777 3.150 2.204 1.002 0.3679 -0.6515 0.5858 +17385TIP3 H1 6778 3.087 2.140 0.969 1.1231 -1.1718 0.1236 +17385TIP3 H2 6779 3.190 2.162 1.078 0.6287 -0.5919 0.4816 +17386TIP3 OH2 6780 4.180 10.227 1.107 -0.1354 0.0959 0.6050 +17386TIP3 H1 6781 4.263 10.266 1.135 -0.4536 0.5361 0.9614 +17386TIP3 H2 6782 4.154 10.279 1.032 0.1139 -0.3098 0.2325 +17387TIP3 OH2 6783 8.359 3.858 2.521 0.2927 0.0419 -0.7225 +17387TIP3 H1 6784 8.334 3.767 2.503 0.9437 0.0629 -1.7930 +17387TIP3 H2 6785 8.432 3.851 2.582 0.7115 -0.1780 -1.2431 +17388TIP3 OH2 6786 2.095 0.207 20.396 0.3117 0.0458 0.2930 +17388TIP3 H1 6787 2.079 0.219 20.302 2.3379 0.1363 -0.0852 +17388TIP3 H2 6788 2.130 0.118 20.403 -0.5446 -0.2454 1.0942 +17389TIP3 OH2 6789 7.611 6.969 3.191 -0.4694 0.6474 -1.0091 +17389TIP3 H1 6790 7.568 6.906 3.249 -1.4321 0.2639 -2.0805 +17389TIP3 H2 6791 7.696 6.986 3.232 -1.3105 0.7992 0.7579 +17390TIP3 OH2 6792 1.283 5.079 22.389 0.0251 0.9672 -0.0051 +17390TIP3 H1 6793 1.261 5.116 22.474 -2.2753 -0.4154 0.0703 +17390TIP3 H2 6794 1.355 5.019 22.407 -0.1190 1.0436 0.8818 +17391TIP3 OH2 6795 3.193 10.832 2.294 0.2839 0.0286 0.4606 +17391TIP3 H1 6796 3.127 10.803 2.356 -2.0645 -0.0245 -1.9014 +17391TIP3 H2 6797 3.227 10.750 2.256 -1.7326 0.0324 -1.5985 +17392TIP3 OH2 6798 1.860 0.498 0.351 0.6221 -0.6216 -0.2689 +17392TIP3 H1 6799 1.834 0.512 0.442 2.5965 1.5451 0.0493 +17392TIP3 H2 6800 1.949 0.464 0.356 0.9873 0.1150 -1.3649 +17393TIP3 OH2 6801 4.178 10.914 0.576 -0.4199 0.0728 -0.0020 +17393TIP3 H1 6802 4.154 10.993 0.625 -0.6827 0.0582 -0.1033 +17393TIP3 H2 6803 4.102 10.897 0.520 -0.0463 0.1919 -0.5497 +17394TIP3 OH2 6804 10.960 1.757 0.618 0.4805 -0.3585 -0.1512 +17394TIP3 H1 6805 10.898 1.824 0.647 1.4922 0.6920 -0.3783 +17394TIP3 H2 6806 10.986 1.712 0.699 1.4999 1.0116 0.3191 +17395TIP3 OH2 6807 9.009 2.265 21.310 0.3791 -0.0412 0.0744 +17395TIP3 H1 6808 9.056 2.285 21.391 -1.6718 -0.3452 1.4427 +17395TIP3 H2 6809 8.974 2.350 21.281 3.1346 0.5300 -1.9914 +17396TIP3 OH2 6810 9.848 5.320 18.873 -0.1804 -0.2225 -0.2190 +17396TIP3 H1 6811 9.800 5.390 18.829 1.4351 -0.3826 -2.3827 +17396TIP3 H2 6812 9.849 5.249 18.810 0.4100 -1.2787 0.9460 +17397TIP3 OH2 6813 4.173 9.692 2.758 -0.0790 0.5043 -0.2918 +17397TIP3 H1 6814 4.141 9.782 2.765 2.0422 1.2071 1.4329 +17397TIP3 H2 6815 4.228 9.680 2.835 0.6906 -1.8789 -1.1249 +17398TIP3 OH2 6816 3.177 7.678 1.410 -0.2594 0.3438 -0.6473 +17398TIP3 H1 6817 3.192 7.762 1.367 -0.0528 -0.6336 -2.6301 +17398TIP3 H2 6818 3.259 7.630 1.397 -0.6132 -0.4137 -0.1779 +17399TIP3 OH2 6819 2.488 5.351 0.589 0.1042 0.1556 0.2272 +17399TIP3 H1 6820 2.528 5.417 0.532 -0.9634 0.0335 -0.6893 +17399TIP3 H2 6821 2.396 5.375 0.593 0.1050 -0.0252 1.6729 +17400TIP3 OH2 6822 3.495 3.736 21.553 -0.0230 -0.4646 0.2641 +17400TIP3 H1 6823 3.494 3.697 21.466 -0.4066 1.3041 -0.5577 +17400TIP3 H2 6824 3.405 3.764 21.568 0.6602 2.1734 -0.1877 +17401TIP3 OH2 6825 5.844 7.359 0.230 0.1942 -0.0255 -0.3541 +17401TIP3 H1 6826 5.822 7.313 0.148 1.3269 0.8447 -1.1903 +17401TIP3 H2 6827 5.918 7.309 0.265 1.1503 0.8554 -1.0438 +17402TIP3 OH2 6828 10.520 0.591 22.150 -0.1021 0.0800 -0.2373 +17402TIP3 H1 6829 10.476 0.665 22.108 1.6293 2.2518 1.4648 +17402TIP3 H2 6830 10.589 0.567 22.088 -0.3630 0.2553 -0.5991 +17403TIP3 OH2 6831 10.328 11.525 20.787 -0.5209 -0.3869 0.7065 +17403TIP3 H1 6832 10.319 11.608 20.741 -0.6463 -0.1787 1.0968 +17403TIP3 H2 6833 10.279 11.538 20.868 0.4721 -0.4236 1.3261 +17404TIP3 OH2 6834 5.989 2.447 2.046 -0.1573 0.2404 0.0918 +17404TIP3 H1 6835 5.924 2.378 2.052 -1.1406 1.1340 0.0716 +17404TIP3 H2 6836 6.022 2.457 2.135 -0.8010 0.4777 0.3080 +17405TIP3 OH2 6837 3.357 1.148 19.539 0.1825 0.1027 0.4048 +17405TIP3 H1 6838 3.282 1.202 19.562 -2.3144 -3.4857 1.4664 +17405TIP3 H2 6839 3.338 1.115 19.452 0.3351 -1.0598 0.7882 +17406TIP3 OH2 6840 10.893 4.443 0.150 -0.2573 -0.0149 -0.3588 +17406TIP3 H1 6841 10.837 4.366 0.157 -0.4268 0.2653 2.1788 +17406TIP3 H2 6842 10.978 4.409 0.122 0.1692 -1.4637 2.3934 +17407TIP3 OH2 6843 2.592 5.209 19.866 0.3382 0.2049 -0.1043 +17407TIP3 H1 6844 2.597 5.228 19.960 0.1793 -0.8211 0.1265 +17407TIP3 H2 6845 2.670 5.251 19.829 -0.2512 1.7099 0.2744 +17408TIP3 OH2 6846 5.709 4.012 20.698 0.5002 0.2005 -0.2046 +17408TIP3 H1 6847 5.701 4.107 20.685 0.8539 0.0732 -1.5348 +17408TIP3 H2 6848 5.626 3.986 20.738 0.3406 1.0447 0.0465 +17409TIP3 OH2 6849 9.067 2.941 2.056 -0.5675 -0.4626 -0.0162 +17409TIP3 H1 6850 9.135 2.973 2.115 -1.5004 0.6478 0.4976 +17409TIP3 H2 6851 8.991 2.927 2.112 -0.8327 -1.5164 -0.6079 +17410TIP3 OH2 6852 11.214 5.817 2.976 -0.1730 0.0748 -0.0166 +17410TIP3 H1 6853 11.281 5.767 3.023 0.3305 -1.3982 -2.1751 +17410TIP3 H2 6854 11.150 5.752 2.947 -1.4090 1.1748 0.0891 +17411TIP3 OH2 6855 1.326 6.925 2.074 -0.5695 0.0398 0.2064 +17411TIP3 H1 6856 1.366 6.851 2.119 -2.0431 -2.2799 -2.0192 +17411TIP3 H2 6857 1.241 6.937 2.117 -0.6783 -0.1049 0.0307 +17412TIP3 OH2 6858 2.284 5.716 3.596 0.4686 -0.0306 0.1662 +17412TIP3 H1 6859 2.232 5.794 3.614 -0.4536 -0.4750 -0.4749 +17412TIP3 H2 6860 2.305 5.681 3.683 -1.5481 -0.6309 0.4722 +17413TIP3 OH2 6861 4.409 2.242 21.194 -0.3712 0.0288 -0.0479 +17413TIP3 H1 6862 4.458 2.161 21.209 -0.3683 0.1195 0.4595 +17413TIP3 H2 6863 4.359 2.254 21.274 -1.1615 -0.0138 -0.5260 +17414TIP3 OH2 6864 1.740 5.844 22.183 -0.1812 0.0505 -0.3143 +17414TIP3 H1 6865 1.679 5.775 22.209 -0.7467 0.0702 -1.4944 +17414TIP3 H2 6866 1.827 5.810 22.206 -0.4865 -0.8730 -0.4964 +17415TIP3 OH2 6867 10.009 9.568 0.567 -0.3502 -0.2563 -0.2662 +17415TIP3 H1 6868 10.042 9.616 0.491 0.1309 -1.8420 -1.0957 +17415TIP3 H2 6869 10.076 9.502 0.584 -1.0366 -0.6953 0.7989 +17416TIP3 OH2 6870 2.537 3.859 20.880 -0.2299 -0.1474 0.3928 +17416TIP3 H1 6871 2.508 3.782 20.929 -0.8602 -0.2099 -0.0521 +17416TIP3 H2 6872 2.582 3.914 20.944 -0.2813 -0.6214 0.8408 +17417TIP3 OH2 6873 -0.006 2.394 3.980 -0.0294 -0.9520 -0.0159 +17417TIP3 H1 6874 0.087 2.406 4.001 -0.1969 -0.9157 0.7356 +17417TIP3 H2 6875 -0.026 2.306 4.013 -0.8322 -0.0748 1.9743 +17418TIP3 OH2 6876 2.727 6.352 20.931 0.3851 -0.0213 0.4483 +17418TIP3 H1 6877 2.705 6.308 21.013 1.6762 -1.0464 0.2830 +17418TIP3 H2 6878 2.649 6.341 20.876 0.2418 -1.0834 0.8391 +17419TIP3 OH2 6879 10.173 5.761 19.654 -0.5109 0.0195 -0.4110 +17419TIP3 H1 6880 10.177 5.666 19.664 -0.8724 -0.0736 -1.0828 +17419TIP3 H2 6881 10.224 5.779 19.575 1.1125 0.5814 0.7142 +17420TIP3 OH2 6882 0.283 8.712 22.437 0.5460 -0.2037 -0.0082 +17420TIP3 H1 6883 0.268 8.663 22.356 -1.8430 -1.4256 1.0850 +17420TIP3 H2 6884 0.256 8.801 22.416 -1.7322 -0.8668 -0.1531 +17421TIP3 OH2 6885 8.126 7.068 21.661 -0.1758 -0.1143 0.4471 +17421TIP3 H1 6886 8.141 7.162 21.652 1.4386 -0.3705 0.1957 +17421TIP3 H2 6887 8.037 7.061 21.697 -0.7515 1.4585 -0.5569 +17422TIP3 OH2 6888 4.032 8.992 19.785 -0.5652 0.4549 -0.1701 +17422TIP3 H1 6889 3.964 9.041 19.831 -1.5968 -0.8039 -0.2729 +17422TIP3 H2 6890 4.111 9.044 19.796 -1.5974 2.1501 -0.3300 +17423TIP3 OH2 6891 6.307 2.397 3.039 -0.4528 -0.1339 -1.0946 +17423TIP3 H1 6892 6.330 2.321 3.092 0.9989 0.8826 -0.1923 +17423TIP3 H2 6893 6.346 2.380 2.953 -0.2542 -0.4771 -0.9376 +17424TIP3 OH2 6894 5.938 7.731 20.162 -0.6252 0.7907 -0.9599 +17424TIP3 H1 6895 5.906 7.731 20.252 -1.5169 -0.6506 -1.2476 +17424TIP3 H2 6896 5.870 7.686 20.112 -0.3163 1.8817 -2.4380 +17425TIP3 OH2 6897 11.370 5.388 2.795 0.0943 0.1004 -0.1244 +17425TIP3 H1 6898 11.340 5.304 2.759 -0.3896 -0.1423 0.8275 +17425TIP3 H2 6899 11.465 5.380 2.798 0.1903 0.2811 -1.7131 +17426TIP3 OH2 6900 8.538 11.249 2.115 0.6334 -0.1087 -0.2668 +17426TIP3 H1 6901 8.599 11.322 2.105 -0.2958 0.5527 -1.4921 +17426TIP3 H2 6902 8.548 11.199 2.034 -0.3330 -0.0580 -0.4324 +17427TIP3 OH2 6903 4.889 8.650 0.490 0.0145 -0.5000 -0.2357 +17427TIP3 H1 6904 4.826 8.678 0.425 -1.3159 -0.1198 1.1629 +17427TIP3 H2 6905 4.842 8.655 0.573 2.7305 2.8387 1.3323 +17428TIP3 OH2 6906 9.556 3.577 21.395 -0.3893 0.3101 0.1135 +17428TIP3 H1 6907 9.637 3.527 21.402 0.3673 1.7053 2.1681 +17428TIP3 H2 6908 9.487 3.514 21.421 0.1739 -0.4748 -0.2478 +17429TIP3 OH2 6909 2.214 11.533 20.433 0.3549 0.0097 0.3803 +17429TIP3 H1 6910 2.304 11.534 20.401 0.7619 0.6696 1.4976 +17429TIP3 H2 6911 2.175 11.455 20.392 1.0951 0.3123 -0.9788 +17430TIP3 OH2 6912 7.877 7.948 2.592 0.1560 -0.0021 -0.1320 +17430TIP3 H1 6913 7.907 8.025 2.543 1.0951 0.3093 0.9043 +17430TIP3 H2 6914 7.796 7.976 2.633 1.1524 0.9177 1.3144 +17431TIP3 OH2 6915 7.014 11.084 1.585 0.8505 -0.2885 0.0329 +17431TIP3 H1 6916 6.963 11.042 1.655 0.4007 1.9033 1.1078 +17431TIP3 H2 6917 7.009 11.178 1.605 1.2081 0.3697 -2.6275 +17432TIP3 OH2 6918 3.812 1.674 22.383 -0.3061 -0.0550 -0.4376 +17432TIP3 H1 6919 3.888 1.626 22.351 0.0002 -0.7580 1.2487 +17432TIP3 H2 6920 3.774 1.618 22.450 -1.8907 0.6199 -0.7320 +17433TIP3 OH2 6921 2.779 2.335 20.100 0.5468 -1.0046 0.6634 +17433TIP3 H1 6922 2.816 2.417 20.132 0.0658 -0.6446 0.3177 +17433TIP3 H2 6923 2.750 2.289 20.180 -0.4328 -0.2202 0.7867 +17434TIP3 OH2 6924 8.760 2.552 22.258 -0.3431 -0.2823 0.3732 +17434TIP3 H1 6925 8.776 2.646 22.244 1.6350 -0.4811 1.0025 +17434TIP3 H2 6926 8.679 2.549 22.310 -0.6317 1.0473 0.0368 +17435TIP3 OH2 6927 6.909 1.456 20.557 -0.5016 0.3811 0.3151 +17435TIP3 H1 6928 7.000 1.476 20.536 -0.7147 1.6292 0.5033 +17435TIP3 H2 6929 6.913 1.403 20.636 0.1367 -1.2960 -0.7957 +17436TIP3 OH2 6930 6.624 0.049 2.615 -0.1292 -0.0332 0.5514 +17436TIP3 H1 6931 6.702 0.094 2.580 -0.4026 -0.9822 -1.4461 +17436TIP3 H2 6932 6.580 0.014 2.537 -2.7591 0.7489 1.6050 +17437TIP3 OH2 6933 1.565 10.824 21.399 0.0927 0.2058 -0.1231 +17437TIP3 H1 6934 1.614 10.745 21.379 0.3507 0.7661 -1.8937 +17437TIP3 H2 6935 1.627 10.881 21.444 0.5362 0.2016 -0.7209 +17438TIP3 OH2 6936 4.171 7.910 20.529 -0.0783 -0.3468 -0.2788 +17438TIP3 H1 6937 4.258 7.871 20.519 -0.1464 -0.7605 0.5851 +17438TIP3 H2 6938 4.111 7.839 20.510 -0.2067 -0.4409 0.4214 +17439TIP3 OH2 6939 5.838 4.037 20.981 -0.2984 0.2102 -0.4049 +17439TIP3 H1 6940 5.754 4.082 20.973 0.2226 1.0707 -1.2754 +17439TIP3 H2 6941 5.849 3.991 20.898 0.5670 0.9594 -0.7200 +17440TIP3 OH2 6942 8.295 4.677 4.216 0.8958 0.5535 0.2221 +17440TIP3 H1 6943 8.384 4.710 4.202 0.6754 0.6901 -0.8930 +17440TIP3 H2 6944 8.307 4.587 4.245 1.3841 0.4774 -0.2145 +17441TIP3 OH2 6945 5.940 9.788 1.330 -0.0062 -0.4870 -0.1228 +17441TIP3 H1 6946 5.911 9.724 1.396 -1.1216 -0.0808 -0.1984 +17441TIP3 H2 6947 5.915 9.749 1.247 2.5005 -1.5692 -0.4364 +17442TIP3 OH2 6948 0.549 0.613 2.027 -0.1393 0.7999 0.0232 +17442TIP3 H1 6949 0.525 0.652 1.942 -1.5920 -0.1146 -0.0158 +17442TIP3 H2 6950 0.504 0.529 2.028 0.2998 0.5645 1.4904 +17443TIP3 OH2 6951 3.837 9.292 0.394 -0.4948 -0.0991 0.2608 +17443TIP3 H1 6952 3.819 9.233 0.321 0.0840 0.1489 -0.0868 +17443TIP3 H2 6953 3.849 9.378 0.353 -1.9339 0.3948 0.8105 +17444TIP3 OH2 6954 7.497 9.113 21.998 -0.1589 0.1445 0.4912 +17444TIP3 H1 6955 7.563 9.059 22.041 0.4620 0.6282 0.1566 +17444TIP3 H2 6956 7.424 9.115 22.060 0.0360 -0.6057 0.7473 +17445TIP3 OH2 6957 8.449 3.816 1.290 -0.2235 0.5244 0.1626 +17445TIP3 H1 6958 8.442 3.725 1.319 -0.0793 0.2648 -0.5894 +17445TIP3 H2 6959 8.519 3.852 1.344 0.9612 -0.3279 -0.7532 +17446TIP3 OH2 6960 11.569 8.180 19.791 0.1393 0.0207 -0.2031 +17446TIP3 H1 6961 11.531 8.094 19.804 0.2283 0.0799 0.4810 +17446TIP3 H2 6962 11.559 8.224 19.875 0.5812 0.4853 -0.3861 +17447TIP3 OH2 6963 3.781 4.165 1.124 0.1128 -0.3789 0.2417 +17447TIP3 H1 6964 3.736 4.194 1.203 0.0932 -1.5722 0.6956 +17447TIP3 H2 6965 3.724 4.193 1.052 0.9533 2.2340 0.4906 +17448TIP3 OH2 6966 4.763 11.008 2.833 0.2692 -0.1791 0.0070 +17448TIP3 H1 6967 4.756 11.062 2.754 -0.8414 -0.6568 -0.2283 +17448TIP3 H2 6968 4.674 11.003 2.867 0.5569 -0.9033 0.6765 +17449TIP3 OH2 6969 0.850 4.882 20.448 -0.3927 0.0098 0.0436 +17449TIP3 H1 6970 0.822 4.868 20.358 -0.6258 0.0012 0.1147 +17449TIP3 H2 6971 0.792 4.826 20.500 -0.5669 0.3688 0.2372 +17450TIP3 OH2 6972 2.490 11.526 0.753 -0.0657 0.1560 -1.0189 +17450TIP3 H1 6973 2.586 11.520 0.760 0.0671 0.9941 -1.9353 +17450TIP3 H2 6974 2.464 11.564 0.837 0.5953 1.5143 -1.3896 +17451TIP3 OH2 6975 7.402 5.806 2.785 0.0594 0.3124 -0.1722 +17451TIP3 H1 6976 7.438 5.806 2.874 2.6508 -0.3368 -1.1458 +17451TIP3 H2 6977 7.468 5.851 2.732 -1.4025 0.6305 -1.8167 +17452TIP3 OH2 6978 9.036 8.060 21.368 -0.0174 0.0560 0.4310 +17452TIP3 H1 6979 8.965 8.024 21.422 -0.6263 -0.9094 -0.9370 +17452TIP3 H2 6980 9.025 8.016 21.284 1.1701 1.1896 -0.3386 +17453TIP3 OH2 6981 2.148 4.359 21.469 -0.2296 0.1189 0.1069 +17453TIP3 H1 6982 2.170 4.392 21.556 3.7819 0.4948 -0.8474 +17453TIP3 H2 6983 2.153 4.264 21.476 0.8612 0.1736 0.1532 +17454TIP3 OH2 6984 5.654 0.234 3.329 0.6393 0.5401 0.7685 +17454TIP3 H1 6985 5.680 0.193 3.412 0.1395 -0.1478 0.5953 +17454TIP3 H2 6986 5.600 0.168 3.286 -1.0249 1.7460 0.9007 +17455TIP3 OH2 6987 7.484 9.229 20.955 -0.2650 -0.1057 -0.4764 +17455TIP3 H1 6988 7.495 9.170 21.030 0.0150 0.0792 -0.3679 +17455TIP3 H2 6989 7.554 9.294 20.966 -1.8991 1.5969 0.6766 +17456TIP3 OH2 6990 3.185 6.545 20.582 -0.2677 -0.5680 0.2294 +17456TIP3 H1 6991 3.134 6.604 20.638 -0.2222 1.1661 -1.4587 +17456TIP3 H2 6992 3.200 6.595 20.502 0.3523 -2.6631 -1.0362 +17457TIP3 OH2 6993 3.316 7.780 1.812 0.1323 -0.2720 0.4530 +17457TIP3 H1 6994 3.257 7.846 1.847 0.2453 0.2094 -0.2554 +17457TIP3 H2 6995 3.269 7.697 1.822 -0.7769 0.1389 -0.3729 +17458TIP3 OH2 6996 5.236 11.103 2.357 -0.0706 0.1556 0.3816 +17458TIP3 H1 6997 5.277 11.129 2.274 0.6146 -0.6424 0.4651 +17458TIP3 H2 6998 5.283 11.025 2.384 -1.5888 -0.7569 0.5279 +17459TIP3 OH2 6999 3.229 0.194 22.331 0.4552 -0.2794 0.0133 +17459TIP3 H1 7000 3.303 0.150 22.289 0.3964 -1.8140 1.4141 +17459TIP3 H2 7001 3.171 0.123 22.357 -1.8484 0.9184 -1.5617 +17460TIP3 OH2 7002 3.614 7.881 19.845 -0.1971 -0.3454 0.0829 +17460TIP3 H1 7003 3.604 7.962 19.795 0.3663 -1.8180 -2.6293 +17460TIP3 H2 7004 3.597 7.906 19.936 3.2923 3.5479 -0.0476 +17461TIP3 OH2 7005 6.575 9.928 19.983 -0.0381 0.0334 -0.0001 +17461TIP3 H1 7006 6.521 9.991 20.031 -0.6634 0.5755 -1.3467 +17461TIP3 H2 7007 6.550 9.941 19.891 0.1995 -1.8395 -0.3635 +17462TIP3 OH2 7008 11.206 3.469 0.960 -0.7283 -0.0127 0.6535 +17462TIP3 H1 7009 11.221 3.559 0.931 -1.3309 -0.0751 0.1382 +17462TIP3 H2 7010 11.111 3.459 0.960 -0.6553 -0.9142 -0.1497 +17463TIP3 OH2 7011 5.056 5.858 1.878 -0.0485 -0.8315 0.4997 +17463TIP3 H1 7012 5.149 5.842 1.868 0.0233 0.2241 -0.7454 +17463TIP3 H2 7013 5.024 5.876 1.789 -1.1612 0.2058 1.0687 +17464TIP3 OH2 7014 5.910 4.444 20.707 0.1756 0.0509 -0.1266 +17464TIP3 H1 7015 5.942 4.534 20.695 -2.8416 1.3636 0.7622 +17464TIP3 H2 7016 5.947 4.417 20.791 0.4814 0.7764 -0.0138 +17465TIP3 OH2 7017 0.576 9.190 3.442 -0.2338 -0.0409 -0.1274 +17465TIP3 H1 7018 0.636 9.129 3.485 -0.7050 0.1960 0.8958 +17465TIP3 H2 7019 0.552 9.252 3.511 0.6126 1.6177 -1.2535 +17466TIP3 OH2 7020 4.521 8.938 2.610 -0.4585 -0.0086 0.4793 +17466TIP3 H1 7021 4.450 8.874 2.605 -0.4641 -0.0407 0.9048 +17466TIP3 H2 7022 4.595 8.890 2.648 -0.3616 0.1518 0.4988 +17467TIP3 OH2 7023 7.578 9.681 2.292 -0.4796 0.0915 0.1298 +17467TIP3 H1 7024 7.549 9.716 2.208 0.8128 2.3243 0.5449 +17467TIP3 H2 7025 7.651 9.623 2.269 -0.0310 0.8084 -0.2705 +17468TIP3 OH2 7026 7.360 11.375 0.963 0.7454 -0.2741 0.4366 +17468TIP3 H1 7027 7.300 11.304 0.983 1.2437 -1.0527 -0.7397 +17468TIP3 H2 7028 7.329 11.411 0.880 2.5951 -1.5492 -0.8935 +17469TIP3 OH2 7029 10.814 5.498 0.027 0.9022 -0.3592 0.0444 +17469TIP3 H1 7030 10.752 5.558 -0.014 2.6075 0.0140 -2.2082 +17469TIP3 H2 7031 10.760 5.437 0.076 -1.0757 1.2297 -0.0322 +17470TIP3 OH2 7032 9.078 8.155 0.060 0.1494 0.0522 0.0694 +17470TIP3 H1 7033 9.097 8.070 0.100 -0.2566 -0.8589 -1.5682 +17470TIP3 H2 7034 9.030 8.203 0.127 0.4311 -0.9853 1.0456 +17471TIP3 OH2 7035 10.597 7.548 3.829 -0.1298 -0.2664 0.1439 +17471TIP3 H1 7036 10.673 7.597 3.861 -1.3629 2.4825 -0.8643 +17471TIP3 H2 7037 10.562 7.505 3.907 1.0970 0.3525 1.0793 +17472TIP3 OH2 7038 8.497 3.589 20.818 0.1721 -0.0183 -0.8165 +17472TIP3 H1 7039 8.544 3.577 20.900 1.5633 -0.8110 -1.6784 +17472TIP3 H2 7040 8.542 3.661 20.774 -0.4774 0.3173 -0.9530 +17473TIP3 OH2 7041 5.114 7.584 3.570 -0.3107 -0.2278 0.1848 +17473TIP3 H1 7042 5.054 7.526 3.524 0.8054 -0.6156 -0.8283 +17473TIP3 H2 7043 5.184 7.527 3.602 1.9010 0.6819 -2.6012 +17474TIP3 OH2 7044 1.458 4.557 19.719 0.7618 0.0922 -0.1552 +17474TIP3 H1 7045 1.473 4.469 19.753 2.3684 0.6095 0.5602 +17474TIP3 H2 7046 1.544 4.599 19.721 0.2521 1.3124 -1.5899 +17475TIP3 OH2 7047 8.452 1.290 22.498 0.1598 0.2378 0.5223 +17475TIP3 H1 7048 8.360 1.307 22.518 -0.4704 -0.6170 -1.4378 +17475TIP3 H2 7049 8.450 1.225 22.427 2.2793 -0.0109 0.6243 +17476TIP3 OH2 7050 8.674 8.391 1.281 -0.0673 0.1853 0.0705 +17476TIP3 H1 7051 8.665 8.298 1.258 1.3189 -0.3461 1.5088 +17476TIP3 H2 7052 8.649 8.395 1.373 2.0628 0.7777 0.6851 +17477TIP3 OH2 7053 3.305 1.555 18.971 -0.2923 0.3682 0.7258 +17477TIP3 H1 7054 3.229 1.613 18.978 -1.4720 -0.9003 -0.8697 +17477TIP3 H2 7055 3.286 1.484 19.032 -0.0971 0.3499 0.7646 +17478TIP3 OH2 7056 7.914 3.695 3.256 0.5029 0.1996 0.3514 +17478TIP3 H1 7057 7.819 3.707 3.261 0.4530 -0.4007 0.8825 +17478TIP3 H2 7058 7.949 3.753 3.323 0.6160 1.4731 -0.7600 +17479TIP3 OH2 7059 10.669 7.534 3.207 -0.0962 0.1871 0.1137 +17479TIP3 H1 7060 10.700 7.560 3.294 1.6328 0.2950 -0.4942 +17479TIP3 H2 7061 10.708 7.598 3.147 -0.3067 -0.5565 -0.8542 +17480TIP3 OH2 7062 7.500 8.932 1.634 -0.0922 -0.7145 -0.3218 +17480TIP3 H1 7063 7.557 8.892 1.568 -0.6037 -2.0977 0.0196 +17480TIP3 H2 7064 7.500 9.025 1.614 1.5701 -0.8048 -0.8628 +17481TIP3 OH2 7065 5.645 1.228 1.352 0.3131 0.3950 -0.1449 +17481TIP3 H1 7066 5.622 1.251 1.262 2.8684 1.2634 -0.6681 +17481TIP3 H2 7067 5.657 1.312 1.396 -0.3975 -0.0243 0.9092 +17482TIP3 OH2 7068 7.165 8.410 4.361 -0.1644 0.3093 -0.1721 +17482TIP3 H1 7069 7.086 8.463 4.347 -0.8243 -0.2407 1.2232 +17482TIP3 H2 7070 7.165 8.392 4.455 1.4950 0.0598 -0.1903 +17483TIP3 OH2 7071 4.390 1.341 21.230 -0.1879 0.1822 -0.0987 +17483TIP3 H1 7072 4.478 1.314 21.205 -0.3928 0.0182 -0.6424 +17483TIP3 H2 7073 4.332 1.300 21.166 -0.6084 0.8230 -0.1390 +17484TIP3 OH2 7074 1.612 6.681 1.265 0.4867 -0.3616 0.2917 +17484TIP3 H1 7075 1.701 6.690 1.231 0.5232 -2.2578 -0.2161 +17484TIP3 H2 7076 1.562 6.748 1.219 1.6514 0.8394 0.7047 +17485TIP3 OH2 7077 0.880 1.248 0.020 -0.2342 -0.3677 0.0414 +17485TIP3 H1 7078 0.811 1.280 0.079 0.7726 -0.6452 1.4046 +17485TIP3 H2 7079 0.891 1.156 0.043 1.9373 0.1222 1.2722 +17486TIP3 OH2 7080 6.314 10.301 3.410 -0.7253 0.2450 0.6679 +17486TIP3 H1 7081 6.372 10.281 3.484 1.5548 -1.4877 -1.4281 +17486TIP3 H2 7082 6.282 10.216 3.381 -0.9110 0.7951 -0.8292 +17487TIP3 OH2 7083 10.064 2.886 19.807 1.0309 -0.3430 -0.3214 +17487TIP3 H1 7084 10.026 2.808 19.767 1.8808 -0.1719 -1.5064 +17487TIP3 H2 7085 10.032 2.884 19.897 1.8372 -2.6150 -0.0154 +17488TIP3 OH2 7086 1.460 2.958 1.929 0.3852 0.1153 -0.1140 +17488TIP3 H1 7087 1.417 3.016 1.991 1.6525 2.6101 -1.4041 +17488TIP3 H2 7088 1.389 2.909 1.887 -1.0195 2.4243 -0.5687 +17489TIP3 OH2 7089 3.007 2.954 2.856 0.0682 -0.6796 0.3352 +17489TIP3 H1 7090 2.999 2.954 2.760 0.5900 2.0820 0.2296 +17489TIP3 H2 7091 2.931 3.003 2.886 1.4762 1.1057 1.1079 +17490TIP3 OH2 7092 10.596 0.258 21.113 -0.2850 -0.1828 -0.0372 +17490TIP3 H1 7093 10.576 0.169 21.086 0.6338 -0.5797 0.5318 +17490TIP3 H2 7094 10.553 0.268 21.198 2.4525 -1.3240 1.5899 +17491TIP3 OH2 7095 4.961 5.221 0.629 0.2426 -0.1888 -0.4278 +17491TIP3 H1 7096 5.020 5.152 0.659 2.0920 1.3624 -0.3730 +17491TIP3 H2 7097 4.927 5.189 0.546 -2.1918 -2.9577 1.3889 +17492TIP3 OH2 7098 0.749 6.771 20.982 -0.2760 0.5565 0.3802 +17492TIP3 H1 7099 0.829 6.755 20.931 -0.6318 1.5812 -0.5393 +17492TIP3 H2 7100 0.710 6.684 20.994 1.3414 -0.0584 1.4963 +17493TIP3 OH2 7101 5.138 6.180 20.444 0.4967 -0.1026 0.1496 +17493TIP3 H1 7102 5.121 6.124 20.367 1.2132 0.2514 -0.2729 +17493TIP3 H2 7103 5.068 6.245 20.441 -0.1622 -0.7761 0.4660 +17494TIP3 OH2 7104 1.331 0.077 0.899 0.1039 -0.3466 0.0297 +17494TIP3 H1 7105 1.300 0.103 0.812 0.1021 -1.5303 -0.3337 +17494TIP3 H2 7106 1.273 0.123 0.959 -0.0715 0.2662 -0.5931 +17495TIP3 OH2 7107 2.653 8.797 19.412 -0.5828 -0.5712 -0.1961 +17495TIP3 H1 7108 2.698 8.861 19.357 -2.7542 0.2215 -1.1965 +17495TIP3 H2 7109 2.600 8.850 19.472 0.4423 -1.4485 1.5905 +17496TIP3 OH2 7110 5.486 6.624 2.429 0.0287 0.8664 0.4668 +17496TIP3 H1 7111 5.461 6.714 2.453 -0.8172 1.4767 -2.3171 +17496TIP3 H2 7112 5.569 6.634 2.382 0.6714 -0.0268 1.3699 +17497TIP3 OH2 7113 10.466 8.188 19.440 -0.0699 0.2936 -0.1148 +17497TIP3 H1 7114 10.373 8.170 19.455 0.0780 -0.6096 -0.2128 +17497TIP3 H2 7115 10.467 8.264 19.382 -0.8006 -0.9227 -1.7865 +17498TIP3 OH2 7116 4.077 8.705 18.927 0.0511 -0.0391 0.1216 +17498TIP3 H1 7117 4.014 8.654 18.977 0.7703 -1.8124 -0.6818 +17498TIP3 H2 7118 4.027 8.778 18.892 -0.8005 0.3803 2.0957 +17499TIP3 OH2 7119 8.885 4.826 20.317 0.2665 0.0960 -0.0150 +17499TIP3 H1 7120 8.838 4.901 20.353 -1.1823 -0.9850 0.4757 +17499TIP3 H2 7121 8.927 4.785 20.393 -2.5392 -2.0100 0.5855 +17500TIP3 OH2 7122 0.258 3.730 0.311 -0.4441 0.2726 -0.0958 +17500TIP3 H1 7123 0.282 3.795 0.377 -0.6228 0.4414 -0.1951 +17500TIP3 H2 7124 0.273 3.774 0.227 1.9302 -0.6752 -0.2485 +17501TIP3 OH2 7125 10.886 11.522 3.655 -0.0245 0.3697 0.4835 +17501TIP3 H1 7126 10.864 11.466 3.729 1.4657 0.7111 1.2276 +17501TIP3 H2 7127 10.978 11.544 3.668 0.5778 -0.3315 -1.9794 +17502TIP3 OH2 7128 7.632 9.636 21.779 0.1949 -0.5281 0.3671 +17502TIP3 H1 7129 7.538 9.641 21.800 0.2136 -1.1664 0.6101 +17502TIP3 H2 7130 7.668 9.573 21.841 0.9068 0.1537 0.6607 +17503TIP3 OH2 7131 10.023 5.681 21.722 -0.1836 -0.0270 -0.2284 +17503TIP3 H1 7132 9.986 5.732 21.650 -0.8186 0.6942 0.5947 +17503TIP3 H2 7133 9.975 5.598 21.719 -0.5596 0.1906 -0.3270 +17504TIP3 OH2 7134 1.514 0.660 2.530 -0.1198 0.6358 0.0427 +17504TIP3 H1 7135 1.483 0.720 2.463 -0.0184 0.1257 -0.4665 +17504TIP3 H2 7136 1.442 0.655 2.593 0.0999 1.7436 0.4111 +17505TIP3 OH2 7137 10.224 3.699 0.920 0.7123 -0.1578 0.1989 +17505TIP3 H1 7138 10.140 3.680 0.963 -0.7967 5.4188 0.4128 +17505TIP3 H2 7139 10.284 3.720 0.992 1.5286 -1.3713 -0.0948 +17506TIP3 OH2 7140 1.683 2.951 20.795 0.1778 -0.4881 0.4130 +17506TIP3 H1 7141 1.704 2.897 20.720 0.7420 -0.1081 0.2845 +17506TIP3 H2 7142 1.644 3.030 20.758 1.3270 0.1162 0.4288 +17507TIP3 OH2 7143 4.652 4.409 1.426 0.3764 0.3051 0.2429 +17507TIP3 H1 7144 4.628 4.467 1.498 -0.9661 1.5687 -1.1469 +17507TIP3 H2 7145 4.739 4.376 1.450 0.1264 0.9576 2.2387 +17508TIP3 OH2 7146 7.719 11.547 19.182 -0.0795 0.2413 -0.5679 +17508TIP3 H1 7147 7.736 11.506 19.266 -0.1945 -1.3126 -1.2748 +17508TIP3 H2 7148 7.787 11.514 19.124 -0.5223 0.5940 -1.3100 +17509TIP3 OH2 7149 9.314 10.542 21.626 -0.1985 0.4424 0.3662 +17509TIP3 H1 7150 9.265 10.603 21.681 -0.0706 1.1535 -0.2914 +17509TIP3 H2 7151 9.404 10.574 21.629 0.1588 -0.5800 1.1862 +17510TIP3 OH2 7152 6.632 5.848 21.270 -0.0861 -0.2611 -1.1724 +17510TIP3 H1 7153 6.567 5.907 21.310 0.5074 -1.1982 1.3831 +17510TIP3 H2 7154 6.672 5.900 21.201 -1.6888 1.2616 -1.0313 +17511TIP3 OH2 7155 3.343 7.317 3.468 -0.1916 0.1471 -0.5337 +17511TIP3 H1 7156 3.315 7.227 3.482 -1.6059 0.7188 0.6145 +17511TIP3 H2 7157 3.355 7.324 3.373 -1.1444 -0.9555 -0.7537 +17512TIP3 OH2 7158 6.507 5.289 1.112 0.5707 0.0597 -0.2152 +17512TIP3 H1 7159 6.599 5.263 1.111 0.7675 0.7372 -0.0054 +17512TIP3 H2 7160 6.493 5.325 1.200 0.1724 0.2084 -0.3358 +17513TIP3 OH2 7161 7.788 9.771 21.629 -0.5766 -0.4154 -0.5596 +17513TIP3 H1 7162 7.801 9.866 21.632 1.4032 -0.6644 0.3426 +17513TIP3 H2 7163 7.708 9.755 21.679 0.0606 0.6344 0.8419 +17514TIP3 OH2 7164 11.015 1.721 1.103 0.3840 0.2300 -0.2314 +17514TIP3 H1 7165 10.953 1.766 1.045 1.1155 2.1487 0.3957 +17514TIP3 H2 7166 10.961 1.658 1.152 -0.9335 1.2999 -0.2529 +17515TIP3 OH2 7167 4.361 7.785 1.731 0.9704 0.2281 -0.7384 +17515TIP3 H1 7168 4.359 7.811 1.639 1.0034 1.2586 -0.4593 +17515TIP3 H2 7169 4.330 7.862 1.779 -0.3950 -0.7350 0.0265 +17516TIP3 OH2 7170 5.519 6.195 0.488 -0.4401 -0.0583 0.1959 +17516TIP3 H1 7171 5.563 6.233 0.564 0.5865 -2.4808 0.9054 +17516TIP3 H2 7172 5.589 6.148 0.441 -1.2089 0.7259 -1.8418 +17517TIP3 OH2 7173 6.506 8.099 20.076 -0.3365 -0.5831 0.3741 +17517TIP3 H1 7174 6.475 8.017 20.037 0.6298 -1.1541 0.7742 +17517TIP3 H2 7175 6.481 8.091 20.168 1.6056 -1.4124 0.8890 +17518TIP3 OH2 7176 10.886 8.666 21.357 -0.3001 0.1942 0.7573 +17518TIP3 H1 7177 10.841 8.702 21.280 0.3722 1.0250 0.7409 +17518TIP3 H2 7178 10.977 8.692 21.346 0.0375 -0.7440 1.2221 +17519TIP3 OH2 7179 5.152 3.259 2.223 -0.5704 -0.0314 -0.0415 +17519TIP3 H1 7180 5.220 3.299 2.169 0.0247 0.2068 0.8601 +17519TIP3 H2 7181 5.126 3.327 2.284 -2.0506 0.0631 -0.7249 +17520TIP3 OH2 7182 6.797 9.999 18.985 0.5192 0.0444 -0.4304 +17520TIP3 H1 7183 6.832 9.977 18.899 -0.4051 0.6730 -0.9816 +17520TIP3 H2 7184 6.835 10.085 19.005 2.9106 -1.2178 1.0444 +17521TIP3 OH2 7185 9.699 10.328 21.023 0.2894 -0.2542 1.0126 +17521TIP3 H1 7186 9.638 10.401 21.031 0.0963 -0.5187 2.0078 +17521TIP3 H2 7187 9.646 10.255 20.991 0.3582 -0.1395 0.6263 +17522TIP3 OH2 7188 2.942 4.415 20.322 0.0840 0.2080 0.7278 +17522TIP3 H1 7189 2.889 4.344 20.284 -2.3488 1.5134 1.5079 +17522TIP3 H2 7190 3.031 4.396 20.292 -0.9988 -1.2843 -1.9286 +17523TIP3 OH2 7191 0.259 4.409 20.684 -0.0144 0.3589 -0.1681 +17523TIP3 H1 7192 0.179 4.407 20.631 1.3901 -0.2697 -2.4214 +17523TIP3 H2 7193 0.232 4.378 20.770 -2.5868 2.1713 -0.2252 +17524TIP3 OH2 7194 2.717 6.506 22.047 -0.0989 0.2580 -0.0029 +17524TIP3 H1 7195 2.694 6.419 22.016 -0.9579 0.4761 -0.0175 +17524TIP3 H2 7196 2.679 6.565 21.981 0.3128 0.6493 0.1061 +17525TIP3 OH2 7197 0.866 2.744 21.115 -0.6079 -0.1283 0.2092 +17525TIP3 H1 7198 0.882 2.664 21.165 2.1329 0.6920 0.7950 +17525TIP3 H2 7199 0.797 2.790 21.163 -2.3419 -2.1301 -0.2225 +17526TIP3 OH2 7200 0.740 1.516 20.865 -0.2511 -0.0379 0.5054 +17526TIP3 H1 7201 0.788 1.437 20.890 2.3130 2.0248 2.7152 +17526TIP3 H2 7202 0.772 1.537 20.778 0.6780 -0.2787 0.7797 +17527TIP3 OH2 7203 10.395 2.657 19.190 0.3338 -0.0022 0.6797 +17527TIP3 H1 7204 10.421 2.715 19.118 -1.3104 1.2159 1.0053 +17527TIP3 H2 7205 10.361 2.716 19.256 0.3669 -1.2373 1.8326 +17528TIP3 OH2 7206 1.038 3.618 1.225 -0.1040 -0.2509 0.0367 +17528TIP3 H1 7207 1.131 3.627 1.247 -0.4379 2.1159 0.8262 +17528TIP3 H2 7208 0.993 3.622 1.310 -0.9844 -0.2831 -0.4137 +17529TIP3 OH2 7209 4.338 5.886 2.791 0.1290 0.0163 -0.2774 +17529TIP3 H1 7210 4.377 5.940 2.722 0.9947 -0.9359 -0.5593 +17529TIP3 H2 7211 4.412 5.838 2.827 -0.7230 -1.5003 -0.4943 +17530TIP3 OH2 7212 1.783 1.257 21.546 0.4674 -0.6499 0.6962 +17530TIP3 H1 7213 1.740 1.178 21.578 0.1285 -0.7361 0.0451 +17530TIP3 H2 7214 1.755 1.326 21.607 -0.9456 -0.6203 0.0502 +17531TIP3 OH2 7215 8.347 4.864 1.377 0.3132 -0.2810 0.0526 +17531TIP3 H1 7216 8.433 4.898 1.403 -1.1645 2.1845 2.1856 +17531TIP3 H2 7217 8.331 4.791 1.437 0.4851 -0.0570 0.3738 +17532TIP3 OH2 7218 0.225 4.047 20.443 0.1528 0.2500 -0.5090 +17532TIP3 H1 7219 0.147 3.994 20.431 0.9351 -1.3369 0.8691 +17532TIP3 H2 7220 0.266 4.050 20.357 0.7495 -2.6057 -0.4454 +17533TIP3 OH2 7221 7.081 7.640 0.606 -0.5080 0.2583 0.0329 +17533TIP3 H1 7222 7.105 7.715 0.661 -0.8270 0.6827 -0.3927 +17533TIP3 H2 7223 7.147 7.639 0.537 -0.8589 0.5352 -0.3132 +17534TIP3 OH2 7224 3.260 4.133 21.847 0.0743 -0.6718 -0.2125 +17534TIP3 H1 7225 3.323 4.164 21.782 -0.0259 0.5720 0.2552 +17534TIP3 H2 7226 3.178 4.123 21.799 -0.2701 1.2578 -0.1094 +17535TIP3 OH2 7227 8.548 10.415 20.935 -0.0406 -0.1142 -0.0942 +17535TIP3 H1 7228 8.517 10.475 21.003 1.3480 0.6794 -0.1250 +17535TIP3 H2 7229 8.489 10.431 20.861 -0.4727 0.2862 0.3263 +17536TIP3 OH2 7230 10.356 5.805 2.619 -0.8652 -0.3021 0.1251 +17536TIP3 H1 7231 10.332 5.721 2.659 0.7100 -1.4750 -1.2326 +17536TIP3 H2 7232 10.404 5.780 2.540 0.8138 1.8690 0.3858 +17537TIP3 OH2 7233 10.163 11.569 2.615 0.5290 -0.3136 0.1733 +17537TIP3 H1 7234 10.090 11.597 2.669 -0.5053 -0.6259 -1.0032 +17537TIP3 H2 7235 10.230 11.540 2.677 -1.2127 -2.1793 1.2920 +17538TIP3 OH2 7236 4.073 9.616 2.209 0.2360 0.5598 -0.0937 +17538TIP3 H1 7237 4.052 9.671 2.285 0.6155 0.4153 0.1183 +17538TIP3 H2 7238 4.091 9.678 2.139 0.9323 0.7144 0.2174 +17539TIP3 OH2 7239 7.641 8.126 2.599 -0.1442 -0.1343 -0.3076 +17539TIP3 H1 7240 7.627 8.181 2.677 -2.1312 0.2509 -0.9001 +17539TIP3 H2 7241 7.672 8.188 2.532 -0.8686 0.0070 -0.5232 +17540TIP3 OH2 7242 7.921 7.004 22.351 0.2289 0.0689 -0.2404 +17540TIP3 H1 7243 7.886 7.039 22.270 0.5632 -0.6059 -0.6943 +17540TIP3 H2 7244 7.860 7.033 22.419 0.3580 1.2808 -0.6184 +17541TIP3 OH2 7245 2.432 10.336 2.664 -0.2564 0.2827 0.3857 +17541TIP3 H1 7246 2.402 10.401 2.601 -1.3801 0.2192 0.8417 +17541TIP3 H2 7247 2.354 10.311 2.714 0.6359 0.5419 2.0044 +17542TIP3 OH2 7248 3.250 0.801 -0.003 0.0134 0.3330 0.0323 +17542TIP3 H1 7249 3.160 0.785 -0.029 -0.0009 1.4406 -0.6772 +17542TIP3 H2 7250 3.265 0.743 0.071 -0.8583 -0.8411 -0.6862 +17543TIP3 OH2 7251 9.381 7.320 2.435 0.0647 0.1860 0.5104 +17543TIP3 H1 7252 9.421 7.337 2.350 0.6758 -0.8951 0.5595 +17543TIP3 H2 7253 9.289 7.301 2.416 0.5058 -1.4836 -0.0963 +17544TIP3 OH2 7254 10.950 4.065 21.200 0.1609 -0.2978 0.4018 +17544TIP3 H1 7255 11.038 4.035 21.224 -0.1422 -3.0817 -1.4697 +17544TIP3 H2 7256 10.893 4.029 21.267 0.3177 0.8893 1.2070 +17545TIP3 OH2 7257 3.334 4.105 2.515 0.3218 -0.2249 0.2156 +17545TIP3 H1 7258 3.277 4.093 2.439 -0.8529 -0.0547 1.0517 +17545TIP3 H2 7259 3.309 4.035 2.575 -0.9766 1.4586 1.7383 +17546TIP3 OH2 7260 8.567 4.546 0.769 -0.3000 0.3460 0.1178 +17546TIP3 H1 7261 8.506 4.606 0.726 -0.2497 -0.3922 -1.0295 +17546TIP3 H2 7262 8.653 4.584 0.753 -0.3717 0.8937 0.9407 +17547TIP3 OH2 7263 5.875 4.165 21.524 -0.8566 -0.0964 0.1938 +17547TIP3 H1 7264 5.829 4.088 21.557 -0.4905 -1.6271 -2.6079 +17547TIP3 H2 7265 5.855 4.168 21.431 1.5038 1.5117 -0.3724 +17548TIP3 OH2 7266 8.529 4.972 3.456 -0.1659 -0.2193 -0.3314 +17548TIP3 H1 7267 8.519 4.986 3.362 2.7858 0.0681 -0.6972 +17548TIP3 H2 7268 8.547 4.879 3.464 -1.1304 -0.3837 0.0646 +17549TIP3 OH2 7269 7.648 6.229 20.493 0.0366 0.0863 0.3622 +17549TIP3 H1 7270 7.694 6.150 20.465 -0.3753 -0.5607 1.4371 +17549TIP3 H2 7271 7.558 6.216 20.463 0.3141 0.9320 -0.9258 +17550TIP3 OH2 7272 6.576 7.523 0.987 -0.0648 0.1443 0.4392 +17550TIP3 H1 7273 6.591 7.526 1.081 -1.3107 1.7240 0.6148 +17550TIP3 H2 7274 6.548 7.611 0.963 -0.8911 -0.5131 -1.2209 +17551TIP3 OH2 7275 6.321 4.352 19.503 -0.0746 -0.2178 0.5029 +17551TIP3 H1 7276 6.376 4.329 19.578 -0.5295 -1.5672 0.4360 +17551TIP3 H2 7277 6.290 4.441 19.523 1.9824 0.5327 0.5981 +17552TIP3 OH2 7278 11.323 0.278 1.227 -0.5133 0.3646 -0.1767 +17552TIP3 H1 7279 11.315 0.231 1.143 -1.8959 2.0488 -1.0428 +17552TIP3 H2 7280 11.235 0.275 1.264 -0.3909 1.4193 0.2155 +17553TIP3 OH2 7281 5.495 0.496 2.107 0.1113 0.2772 -0.0194 +17553TIP3 H1 7282 5.437 0.424 2.131 0.9108 -0.2533 0.3668 +17553TIP3 H2 7283 5.567 0.454 2.060 0.9071 0.7370 0.7602 +17554TIP3 OH2 7284 8.393 8.438 20.716 -0.6851 -0.0932 0.1618 +17554TIP3 H1 7285 8.367 8.529 20.731 -1.7917 -0.5462 1.0724 +17554TIP3 H2 7286 8.472 8.445 20.662 -1.8319 1.3496 -1.4328 +17555TIP3 OH2 7287 3.622 7.839 20.175 -0.3518 -0.3615 -0.0857 +17555TIP3 H1 7288 3.534 7.800 20.178 0.5428 -2.5138 -0.2742 +17555TIP3 H2 7289 3.662 7.813 20.258 0.4313 -0.2282 -0.4129 +17556TIP3 OH2 7290 6.491 9.513 2.994 -0.1544 0.3583 -0.1146 +17556TIP3 H1 7291 6.549 9.565 2.938 0.2015 0.5753 0.4487 +17556TIP3 H2 7292 6.511 9.543 3.083 0.0493 -0.7269 0.2192 +17557TIP3 OH2 7293 3.356 1.816 3.344 -0.2809 -0.0980 -0.0464 +17557TIP3 H1 7294 3.312 1.754 3.403 -0.3468 0.2361 0.2538 +17557TIP3 H2 7295 3.410 1.869 3.401 0.2548 -0.2806 -0.3785 +17558TIP3 OH2 7296 6.632 10.805 3.914 0.2922 -0.1217 0.4582 +17558TIP3 H1 7297 6.540 10.804 3.939 0.0768 1.3130 -0.1740 +17558TIP3 H2 7298 6.640 10.881 3.856 0.7779 -3.0419 -3.6919 +17559TIP3 OH2 7299 2.610 5.760 1.683 -0.3830 -0.1310 -0.4886 +17559TIP3 H1 7300 2.553 5.801 1.618 -0.6861 -1.2528 -0.9559 +17559TIP3 H2 7301 2.574 5.789 1.767 -2.5170 -1.8211 -0.7162 +17560TIP3 OH2 7302 0.013 10.507 20.366 0.1411 -0.6434 0.2983 +17560TIP3 H1 7303 -0.073 10.514 20.407 0.1748 0.4046 0.2299 +17560TIP3 H2 7304 0.066 10.458 20.429 -0.4808 -1.2421 0.3655 +17561TIP3 OH2 7305 5.300 11.423 21.350 -0.4320 -0.3525 0.5730 +17561TIP3 H1 7306 5.326 11.507 21.389 1.0760 -0.4789 -0.0724 +17561TIP3 H2 7307 5.243 11.447 21.277 -1.4443 0.0042 1.4628 +17562TIP3 OH2 7308 6.114 4.757 21.944 -0.8142 -0.5041 0.3235 +17562TIP3 H1 7309 6.140 4.671 21.911 0.0123 -0.5829 1.1392 +17562TIP3 H2 7310 6.182 4.779 22.008 -1.4997 0.3658 0.7572 +17563TIP3 OH2 7311 1.296 8.904 0.652 -1.0779 0.3746 0.1944 +17563TIP3 H1 7312 1.251 8.918 0.735 -0.0641 -1.2007 1.0455 +17563TIP3 H2 7313 1.286 8.811 0.634 -1.1885 0.6621 -1.4345 +17564TIP3 OH2 7314 11.129 10.630 19.275 -0.1004 -0.1257 -0.3719 +17564TIP3 H1 7315 11.059 10.573 19.245 1.3768 -2.1731 -0.1673 +17564TIP3 H2 7316 11.195 10.626 19.206 0.4173 0.6396 0.0571 +17565TIP3 OH2 7317 5.897 6.380 18.646 -0.2202 -0.1612 -0.3315 +17565TIP3 H1 7318 5.963 6.330 18.694 -0.0552 -1.7259 -2.1021 +17565TIP3 H2 7319 5.826 6.317 18.631 0.3550 -0.2323 -3.3772 +17566TIP3 OH2 7320 10.595 5.290 20.038 -0.5196 0.6019 -0.4660 +17566TIP3 H1 7321 10.652 5.294 20.114 1.2222 -1.9995 -1.4830 +17566TIP3 H2 7322 10.540 5.368 20.044 0.9462 1.5304 2.3064 +17567TIP3 OH2 7323 3.397 6.809 2.148 0.2359 -0.2558 0.7266 +17567TIP3 H1 7324 3.440 6.894 2.135 -0.8366 0.3161 0.7735 +17567TIP3 H2 7325 3.428 6.755 2.076 -0.6326 0.8230 -0.4938 +17568TIP3 OH2 7326 9.529 4.510 21.638 0.0209 -0.3770 0.5548 +17568TIP3 H1 7327 9.504 4.473 21.554 -1.4369 -1.1569 1.2863 +17568TIP3 H2 7328 9.552 4.601 21.618 -3.0204 0.3201 -0.3607 +17569TIP3 OH2 7329 6.215 7.287 22.023 -0.5544 -0.2467 -0.8468 +17569TIP3 H1 7330 6.183 7.219 21.963 -0.0305 -1.5070 0.2370 +17569TIP3 H2 7331 6.290 7.326 21.977 -0.4664 -0.8438 -1.2243 +17570TIP3 OH2 7332 6.261 11.229 0.902 0.1256 -0.3166 -0.4823 +17570TIP3 H1 7333 6.334 11.258 0.846 0.0349 0.7794 -0.0492 +17570TIP3 H2 7334 6.304 11.188 0.977 0.4536 2.5499 1.0324 +17571TIP3 OH2 7335 2.918 10.250 20.441 -0.0530 -0.2975 0.1757 +17571TIP3 H1 7336 2.997 10.223 20.394 0.0732 -0.7520 0.6389 +17571TIP3 H2 7337 2.886 10.325 20.392 1.9601 1.3940 1.2848 +17572TIP3 OH2 7338 3.893 9.770 21.818 -0.8629 -0.4636 -0.2757 +17572TIP3 H1 7339 3.819 9.737 21.766 -1.0332 2.2332 -1.9093 +17572TIP3 H2 7340 3.935 9.834 21.762 0.7833 0.4504 1.8640 +17573TIP3 OH2 7341 10.768 9.426 22.265 -0.2569 -0.6253 -0.0183 +17573TIP3 H1 7342 10.710 9.354 22.287 -0.9460 -0.2785 -0.6775 +17573TIP3 H2 7343 10.838 9.422 22.331 -0.2864 -1.8828 -0.0481 +17574TIP3 OH2 7344 6.550 1.904 2.044 0.5475 -0.6754 -0.4935 +17574TIP3 H1 7345 6.644 1.916 2.060 0.6852 0.3144 -1.8255 +17574TIP3 H2 7346 6.527 1.825 2.093 1.6578 0.0932 1.3978 +17575TIP3 OH2 7347 4.617 8.150 1.570 -0.3498 -0.3262 -0.3141 +17575TIP3 H1 7348 4.641 8.061 1.596 0.2862 -0.4246 -1.1743 +17575TIP3 H2 7349 4.554 8.137 1.499 -1.5114 -0.0672 0.6381 +17576TIP3 OH2 7350 3.170 1.698 21.575 0.5510 0.0546 0.3667 +17576TIP3 H1 7351 3.259 1.730 21.557 -0.0943 1.2092 -1.0620 +17576TIP3 H2 7352 3.138 1.670 21.489 -1.0302 1.2052 0.5448 +17577TIP3 OH2 7353 10.233 8.932 21.523 0.2450 -0.3341 -0.4914 +17577TIP3 H1 7354 10.194 8.874 21.588 -0.0167 -0.2270 -0.5512 +17577TIP3 H2 7355 10.317 8.891 21.501 0.2489 -0.4678 -0.2261 +17578TIP3 OH2 7356 10.996 2.464 22.020 0.1964 0.4456 -0.2029 +17578TIP3 H1 7357 11.082 2.501 22.002 0.0635 1.1365 0.5153 +17578TIP3 H2 7358 10.954 2.528 22.077 -0.5440 -0.2004 -0.0036 +17579TIP3 OH2 7359 5.989 8.072 22.323 0.2694 -0.6463 -0.5923 +17579TIP3 H1 7360 5.952 7.986 22.345 -0.4822 -0.0633 0.5098 +17579TIP3 H2 7361 6.001 8.115 22.408 1.2787 0.0923 -1.0899 +17580TIP3 OH2 7362 1.855 7.027 19.591 0.4889 0.2068 0.7686 +17580TIP3 H1 7363 1.894 7.113 19.607 0.1398 0.6562 -0.6823 +17580TIP3 H2 7364 1.875 7.008 19.499 0.0027 -0.9749 0.8886 +17581TIP3 OH2 7365 4.309 3.584 22.032 -0.0132 -0.2260 -0.0903 +17581TIP3 H1 7366 4.268 3.546 21.955 0.1904 -0.3533 -0.1373 +17581TIP3 H2 7367 4.240 3.636 22.074 -0.6702 -1.6630 0.6843 +17582TIP3 OH2 7368 4.339 9.420 2.604 0.0126 0.7993 0.0811 +17582TIP3 H1 7369 4.389 9.431 2.523 -0.2904 -0.8352 -0.3623 +17582TIP3 H2 7370 4.377 9.484 2.664 2.9523 -0.6304 -0.0918 +17583TIP3 OH2 7371 0.179 6.660 2.590 0.1639 0.3360 0.0630 +17583TIP3 H1 7372 0.110 6.726 2.581 0.5268 0.8198 0.7650 +17583TIP3 H2 7373 0.248 6.689 2.529 0.3612 0.6595 0.4374 +17584TIP3 OH2 7374 9.481 5.148 0.176 -0.4878 0.4290 -0.4357 +17584TIP3 H1 7375 9.565 5.194 0.172 -0.3599 0.5121 1.7394 +17584TIP3 H2 7376 9.428 5.202 0.235 -0.7792 -1.4965 1.1499 +17585TIP3 OH2 7377 4.173 0.796 21.229 0.0095 -0.1805 0.2546 +17585TIP3 H1 7378 4.207 0.706 21.230 1.3929 0.2293 -1.9285 +17585TIP3 H2 7379 4.158 0.814 21.136 0.8511 2.2247 0.5140 +17586TIP3 OH2 7380 6.320 9.539 22.192 0.3933 -0.1467 -0.7490 +17586TIP3 H1 7381 6.246 9.598 22.207 -0.0208 -0.9385 0.4463 +17586TIP3 H2 7382 6.314 9.474 22.263 2.9234 0.4540 0.1050 +17587TIP3 OH2 7383 5.243 1.851 3.278 -0.0881 -0.0810 -0.7632 +17587TIP3 H1 7384 5.231 1.818 3.189 1.0085 1.0503 -1.3546 +17587TIP3 H2 7385 5.271 1.941 3.267 -0.9373 0.4119 0.7703 +17588TIP3 OH2 7386 1.913 6.339 22.225 0.6644 -0.1980 0.0377 +17588TIP3 H1 7387 1.992 6.381 22.189 0.6005 1.5089 1.7083 +17588TIP3 H2 7388 1.850 6.340 22.152 1.7378 -0.3730 -0.9186 +17589TIP3 OH2 7389 9.375 7.194 21.347 0.1496 -0.1958 -0.5526 +17589TIP3 H1 7390 9.320 7.121 21.376 -1.3243 0.3954 -1.7305 +17589TIP3 H2 7391 9.346 7.212 21.258 -0.5313 2.7468 0.1696 +17590TIP3 OH2 7392 0.100 3.281 1.388 -0.8752 0.0809 -0.1752 +17590TIP3 H1 7393 0.004 3.279 1.390 -0.8911 0.0328 2.6724 +17590TIP3 H2 7394 0.126 3.189 1.376 -1.2057 -0.1101 0.5254 +17591TIP3 OH2 7395 4.688 9.752 3.061 0.1185 -0.1980 -0.2545 +17591TIP3 H1 7396 4.686 9.658 3.042 0.7683 -0.3211 0.2352 +17591TIP3 H2 7397 4.648 9.759 3.148 -0.7536 0.0946 -0.6652 +17592TIP3 OH2 7398 2.583 2.902 0.617 0.0509 -0.4789 0.1285 +17592TIP3 H1 7399 2.582 2.890 0.712 0.5557 0.3134 0.2487 +17592TIP3 H2 7400 2.675 2.923 0.597 -0.2121 0.1910 -0.4142 +17593TIP3 OH2 7401 8.412 4.275 21.137 0.8406 -0.4111 -0.0167 +17593TIP3 H1 7402 8.457 4.292 21.219 -0.3897 2.0503 0.2407 +17593TIP3 H2 7403 8.376 4.187 21.147 0.5358 -0.1002 2.2004 +17594TIP3 OH2 7404 8.730 10.845 0.349 0.3848 0.0355 0.1937 +17594TIP3 H1 7405 8.669 10.777 0.376 1.5109 -1.2084 -0.2829 +17594TIP3 H2 7406 8.689 10.927 0.377 -1.7372 -0.6928 -0.5852 +17595TIP3 OH2 7407 9.750 10.525 22.497 0.8705 -0.1871 0.0093 +17595TIP3 H1 7408 9.727 10.490 22.583 1.5982 -1.9041 -0.4438 +17595TIP3 H2 7409 9.679 10.495 22.439 1.0751 -0.2044 -0.2362 +17596TIP3 OH2 7410 7.845 3.503 2.862 -0.3394 -1.2090 -0.4482 +17596TIP3 H1 7411 7.863 3.499 2.956 0.2058 -0.1466 -0.4908 +17596TIP3 H2 7412 7.784 3.575 2.851 0.6081 -0.4590 -1.0267 +17597TIP3 OH2 7413 9.494 6.621 21.376 0.3371 -0.2968 0.1537 +17597TIP3 H1 7414 9.566 6.660 21.426 0.8586 1.9671 -2.1780 +17597TIP3 H2 7415 9.415 6.642 21.428 0.9748 0.7406 0.7486 +17598TIP3 OH2 7416 8.315 3.951 2.973 -0.0357 -0.4235 -0.2445 +17598TIP3 H1 7417 8.270 3.894 3.035 0.0607 0.8293 1.0380 +17598TIP3 H2 7418 8.300 4.039 3.007 0.9599 0.2232 -1.4147 +17599TIP3 OH2 7419 9.146 4.816 3.653 0.1964 -0.2909 0.6736 +17599TIP3 H1 7420 9.151 4.867 3.571 -0.3335 -0.2779 0.6488 +17599TIP3 H2 7421 9.234 4.824 3.691 -0.7246 3.7689 2.5263 +17600TIP3 OH2 7422 5.600 3.539 19.608 -0.0701 -0.2019 0.4661 +17600TIP3 H1 7423 5.651 3.550 19.688 0.4475 0.5009 0.0528 +17600TIP3 H2 7424 5.612 3.447 19.583 0.7874 -0.1051 0.5113 +17601TIP3 OH2 7425 6.395 1.771 22.058 0.5709 -0.6155 -0.1116 +17601TIP3 H1 7426 6.384 1.737 22.147 0.6664 -0.0284 0.1234 +17601TIP3 H2 7427 6.461 1.839 22.066 -2.2434 2.3310 0.1119 +17602TIP3 OH2 7428 7.490 9.410 0.940 0.2580 0.2287 -0.5244 +17602TIP3 H1 7429 7.458 9.321 0.923 0.4369 0.1476 -0.4457 +17602TIP3 H2 7430 7.577 9.396 0.978 -0.6336 0.3485 1.6980 +17603TIP3 OH2 7431 6.024 5.019 22.026 -0.6013 -0.7921 0.1597 +17603TIP3 H1 7432 5.953 5.053 21.971 -0.2136 -1.1261 -0.5707 +17603TIP3 H2 7433 6.028 4.925 22.004 1.1969 -0.4752 -1.1402 +17604TIP3 OH2 7434 8.560 2.144 0.488 0.5102 0.4580 0.5198 +17604TIP3 H1 7435 8.558 2.110 0.398 0.6582 0.7001 0.4237 +17604TIP3 H2 7436 8.541 2.237 0.478 -1.4472 0.1364 0.9272 +17605TIP3 OH2 7437 2.204 9.794 3.549 0.3811 0.0774 -0.1839 +17605TIP3 H1 7438 2.274 9.852 3.578 0.8034 -0.4177 -0.1966 +17605TIP3 H2 7439 2.203 9.723 3.614 -0.4125 0.3102 0.0709 +17606TIP3 OH2 7440 5.637 8.830 21.681 -0.2491 0.4981 -0.3003 +17606TIP3 H1 7441 5.687 8.748 21.677 0.6006 1.0328 -0.8153 +17606TIP3 H2 7442 5.576 8.817 21.754 -0.5277 -0.8120 -0.7457 +17607TIP3 OH2 7443 9.499 0.689 0.962 -0.3524 0.2002 0.3021 +17607TIP3 H1 7444 9.582 0.663 0.921 -0.9510 0.0797 -0.8798 +17607TIP3 H2 7445 9.516 0.685 1.056 0.5170 -1.4387 0.1152 +17608TIP3 OH2 7446 9.221 1.159 2.999 0.4732 -0.3350 -0.1861 +17608TIP3 H1 7447 9.235 1.248 3.031 -2.4463 -0.2050 1.0385 +17608TIP3 H2 7448 9.300 1.112 3.023 0.7762 1.1822 2.0675 +17609TIP3 OH2 7449 11.320 11.248 19.361 -0.0641 0.1110 -0.6606 +17609TIP3 H1 7450 11.274 11.278 19.282 1.2509 2.3367 -0.6594 +17609TIP3 H2 7451 11.249 11.230 19.424 -1.0450 1.0700 -1.4449 +17610TIP3 OH2 7452 3.681 11.134 21.105 -0.4494 -0.6536 -0.4304 +17610TIP3 H1 7453 3.588 11.115 21.108 -0.3358 -1.4579 -1.4647 +17610TIP3 H2 7454 3.722 11.062 21.153 -0.4759 0.9411 2.1582 +17611TIP3 OH2 7455 11.446 9.520 21.033 -0.0858 -0.3945 -0.6363 +17611TIP3 H1 7456 11.408 9.605 21.053 -1.5540 -0.8834 -1.2137 +17611TIP3 H2 7457 11.428 9.506 20.940 -1.3277 -2.0100 -0.1965 +17612TIP3 OH2 7458 4.068 11.531 20.820 -0.0835 -0.0355 0.3138 +17612TIP3 H1 7459 3.989 11.553 20.869 -0.0266 1.4665 -0.2289 +17612TIP3 H2 7460 4.106 11.615 20.796 2.3364 -0.6763 1.5525 +17613TIP3 OH2 7461 5.867 10.599 3.204 0.3444 -0.3563 0.0503 +17613TIP3 H1 7462 5.794 10.576 3.147 -0.0549 0.5842 0.1677 +17613TIP3 H2 7463 5.854 10.546 3.282 -0.3880 0.0310 0.1979 +17614TIP3 OH2 7464 3.876 8.121 20.019 -0.4008 -0.0756 0.5323 +17614TIP3 H1 7465 3.792 8.150 19.984 0.6683 -0.8503 -3.1372 +17614TIP3 H2 7466 3.862 8.031 20.046 -0.6040 -0.4453 -0.7757 +17615TIP3 OH2 7467 10.194 5.039 0.506 0.1805 0.5430 -0.9087 +17615TIP3 H1 7468 10.165 4.978 0.438 -0.3483 0.2375 -0.4128 +17615TIP3 H2 7469 10.288 5.023 0.514 -0.0641 -0.6848 -0.3135 +17616TIP3 OH2 7470 9.210 5.813 20.973 0.1722 -0.4119 0.2758 +17616TIP3 H1 7471 9.160 5.734 20.952 -1.0739 0.1809 0.9662 +17616TIP3 H2 7472 9.300 5.781 20.982 -0.5066 -2.0284 1.9298 +17617TIP3 OH2 7473 4.512 11.246 22.461 -0.2823 0.4046 -0.1319 +17617TIP3 H1 7474 4.596 11.214 22.428 -0.1436 0.2804 0.3304 +17617TIP3 H2 7475 4.447 11.205 22.405 -0.0615 0.0285 -0.1189 +17618TIP3 OH2 7476 5.432 11.374 0.075 -0.5595 0.3826 -0.3300 +17618TIP3 H1 7477 5.418 11.322 -0.005 2.3684 0.4349 -1.0095 +17618TIP3 H2 7478 5.404 11.462 0.052 1.0292 0.5835 -1.6552 +17619TIP3 OH2 7479 5.841 8.771 3.338 0.1878 0.1519 -0.1059 +17619TIP3 H1 7480 5.803 8.771 3.426 -0.2497 -0.6606 -0.2889 +17619TIP3 H2 7481 5.788 8.709 3.289 1.4537 -0.6296 -0.5202 +17620TIP3 OH2 7482 1.098 4.966 20.454 0.1173 -0.2477 0.9185 +17620TIP3 H1 7483 1.145 4.905 20.511 -0.6831 0.0841 1.9631 +17620TIP3 H2 7484 1.006 4.937 20.459 0.1349 -0.7444 -0.8997 +17621TIP3 OH2 7485 3.629 8.967 22.315 -0.5548 0.2682 -0.0013 +17621TIP3 H1 7486 3.559 9.000 22.259 1.1508 1.4739 -1.5789 +17621TIP3 H2 7487 3.632 8.873 22.296 -0.5887 0.5142 -1.3438 +17622TIP3 OH2 7488 8.245 9.558 3.809 0.4916 -0.2236 -0.1248 +17622TIP3 H1 7489 8.173 9.511 3.766 -0.2075 -0.0144 0.8001 +17622TIP3 H2 7490 8.244 9.645 3.769 -1.5970 0.7188 1.8240 +17623TIP3 OH2 7491 4.190 1.529 21.152 -0.2388 0.2958 0.6229 +17623TIP3 H1 7492 4.126 1.481 21.098 1.0804 0.1168 -0.8516 +17623TIP3 H2 7493 4.256 1.463 21.174 0.3546 0.8852 0.6159 +17624TIP3 OH2 7494 9.334 5.558 1.844 0.0066 -0.5903 0.6872 +17624TIP3 H1 7495 9.307 5.566 1.935 0.5151 -0.1971 0.8069 +17624TIP3 H2 7496 9.420 5.517 1.848 -0.1913 -1.0456 0.3541 +17625TIP3 OH2 7497 3.521 3.113 22.334 0.2015 -0.4082 -0.0928 +17625TIP3 H1 7498 3.533 3.104 22.429 1.6413 1.7353 -0.0078 +17625TIP3 H2 7499 3.610 3.124 22.299 -0.2158 -2.0225 -1.8407 +17626TIP3 OH2 7500 4.431 7.140 1.052 -0.3662 -0.0774 -0.0240 +17626TIP3 H1 7501 4.384 7.163 1.133 -1.7056 -2.2808 -0.0886 +17626TIP3 H2 7502 4.363 7.104 0.995 0.8883 -0.2793 -1.4322 +17627TIP3 OH2 7503 7.586 7.073 20.754 0.4453 0.2907 -0.3823 +17627TIP3 H1 7504 7.529 7.090 20.679 0.5113 -0.5890 -0.6517 +17627TIP3 H2 7505 7.528 7.075 20.830 0.2680 0.5795 -0.5260 +17628TIP3 OH2 7506 8.752 3.803 1.363 0.3696 0.5082 0.5650 +17628TIP3 H1 7507 8.816 3.742 1.327 -0.8923 -0.7943 0.4520 +17628TIP3 H2 7508 8.744 3.872 1.297 0.6152 -0.0609 -0.0642 +17629TIP3 OH2 7509 6.157 6.286 3.989 -0.5429 0.3067 0.2347 +17629TIP3 H1 7510 6.085 6.227 3.964 0.5084 -0.9875 0.1720 +17629TIP3 H2 7511 6.132 6.319 4.075 -1.4797 0.3243 -0.0288 +17630TIP3 OH2 7512 8.758 5.354 20.308 -0.1981 -0.3789 -0.0771 +17630TIP3 H1 7513 8.736 5.370 20.400 -0.4147 -2.7335 0.3427 +17630TIP3 H2 7514 8.774 5.441 20.272 2.0460 0.5207 2.7095 +17631TIP3 OH2 7515 0.455 0.346 4.047 0.5029 -0.0124 -0.2520 +17631TIP3 H1 7516 0.444 0.315 3.957 0.5935 1.2371 -0.7084 +17631TIP3 H2 7517 0.550 0.347 4.059 0.5512 1.1415 -0.6346 +17632TIP3 OH2 7518 4.554 6.361 21.715 0.0175 -0.0780 0.4727 +17632TIP3 H1 7519 4.488 6.379 21.649 1.7253 -0.3440 -1.4028 +17632TIP3 H2 7520 4.510 6.303 21.778 -1.8670 0.7857 0.0035 +17633TIP3 OH2 7521 2.680 6.434 19.924 0.1421 -0.3392 -0.5941 +17633TIP3 H1 7522 2.595 6.403 19.894 0.2590 -1.6481 0.3535 +17633TIP3 H2 7523 2.744 6.384 19.873 0.3352 -2.1357 1.2728 +17634TIP3 OH2 7524 8.747 4.688 19.493 0.0742 0.0683 0.3493 +17634TIP3 H1 7525 8.726 4.740 19.571 -0.2107 0.1027 0.2528 +17634TIP3 H2 7526 8.681 4.713 19.429 1.2847 1.2416 -0.4740 +17635TIP3 OH2 7527 9.385 5.593 21.580 -0.4694 -0.2730 0.3234 +17635TIP3 H1 7528 9.460 5.634 21.535 -0.9224 1.0299 0.7063 +17635TIP3 H2 7529 9.381 5.638 21.664 -0.6979 -1.4829 0.9756 +17636TIP3 OH2 7530 0.463 2.443 20.348 0.3621 0.1026 0.2676 +17636TIP3 H1 7531 0.510 2.468 20.428 0.4500 1.3214 -0.1388 +17636TIP3 H2 7532 0.388 2.392 20.378 1.1762 -0.6731 1.0238 +17637TIP3 OH2 7533 0.760 11.322 0.919 0.0704 -0.0429 -0.4302 +17637TIP3 H1 7534 0.680 11.302 0.968 0.2102 0.8422 0.1824 +17637TIP3 H2 7535 0.757 11.417 0.905 0.6908 -0.0919 -0.9874 +17638TIP3 OH2 7536 11.340 0.755 19.706 0.5605 -0.6766 0.4481 +17638TIP3 H1 7537 11.265 0.751 19.766 0.7619 -2.6021 0.6256 +17638TIP3 H2 7538 11.334 0.842 19.667 -1.7572 -0.7345 0.4949 +17639TIP3 OH2 7539 2.945 1.691 19.985 -0.8030 -0.1141 -0.4727 +17639TIP3 H1 7540 2.981 1.771 19.946 -0.0315 -0.5718 -0.7292 +17639TIP3 H2 7541 2.977 1.693 20.075 -3.6123 1.5781 0.5994 +17640TIP3 OH2 7542 9.064 9.027 0.949 0.6605 0.1332 0.0592 +17640TIP3 H1 7543 9.115 8.967 1.004 0.2656 0.6198 0.9770 +17640TIP3 H2 7544 9.121 9.103 0.937 1.5803 -0.8063 -1.9710 +17641TIP3 OH2 7545 8.596 4.121 0.380 0.6140 -0.0333 -0.4709 +17641TIP3 H1 7546 8.675 4.109 0.327 0.7821 -1.4310 0.0478 +17641TIP3 H2 7547 8.536 4.170 0.324 0.5788 -1.9151 -2.1912 +17642TIP3 OH2 7548 3.591 1.554 1.677 0.0212 0.3251 -0.0240 +17642TIP3 H1 7549 3.615 1.531 1.767 0.3716 0.7351 -0.0084 +17642TIP3 H2 7550 3.661 1.612 1.648 1.1949 -1.6339 -1.3665 +17643TIP3 OH2 7551 5.024 11.013 2.943 -0.5882 -0.9830 0.1773 +17643TIP3 H1 7552 4.935 11.005 2.908 -0.2150 -0.6247 -0.9002 +17643TIP3 H2 7553 5.017 11.078 3.013 -1.5895 -2.6164 1.6663 +17644TIP3 OH2 7554 10.388 0.727 20.606 0.1315 0.1236 0.1136 +17644TIP3 H1 7555 10.313 0.756 20.657 -0.0664 -1.2021 0.6204 +17644TIP3 H2 7556 10.458 0.717 20.670 -0.3364 -2.3357 0.3397 +17645TIP3 OH2 7557 5.482 6.482 22.062 0.1012 -0.4972 0.6191 +17645TIP3 H1 7558 5.574 6.460 22.051 0.1356 -0.2768 0.4592 +17645TIP3 H2 7559 5.465 6.471 22.156 0.7452 1.1898 0.9635 +17646TIP3 OH2 7560 0.912 9.806 1.069 0.3561 0.0750 0.2041 +17646TIP3 H1 7561 0.819 9.801 1.047 0.5639 1.7674 -1.2138 +17646TIP3 H2 7562 0.914 9.840 1.158 -0.3863 -0.6225 0.4931 +17647TIP3 OH2 7563 3.962 9.672 22.061 -0.3905 0.4606 -0.6156 +17647TIP3 H1 7564 3.948 9.699 21.970 -2.2366 0.4196 -0.3923 +17647TIP3 H2 7565 4.011 9.590 22.054 -0.6691 0.3651 -1.5818 +17648TIP3 OH2 7566 1.619 0.125 19.948 0.0411 -0.4917 0.8422 +17648TIP3 H1 7567 1.555 0.151 19.882 0.4814 0.2053 0.6831 +17648TIP3 H2 7568 1.642 0.035 19.925 2.5922 0.7033 -1.9858 +17649TIP3 OH2 7569 5.801 6.660 2.887 0.1700 0.0423 -0.5708 +17649TIP3 H1 7570 5.798 6.579 2.939 -1.8442 -0.7407 -1.8057 +17649TIP3 H2 7571 5.745 6.720 2.935 0.8817 0.4199 -0.1837 +17650TIP3 OH2 7572 6.045 8.463 21.353 -0.7310 -0.3106 -0.6787 +17650TIP3 H1 7573 6.045 8.559 21.352 -0.5573 -0.2580 1.4626 +17650TIP3 H2 7574 6.134 8.439 21.327 0.1716 0.2291 1.6923 +17651TIP3 OH2 7575 7.382 10.253 2.972 -1.0734 0.2460 -0.1367 +17651TIP3 H1 7576 7.364 10.346 2.955 2.0552 0.7796 -1.0238 +17651TIP3 H2 7577 7.375 10.245 3.067 -2.4007 1.0975 -0.1238 +17652TIP3 OH2 7578 7.892 10.916 18.593 -0.2473 -0.3704 -0.1305 +17652TIP3 H1 7579 7.891 11.004 18.556 -0.1004 -1.3204 -2.5469 +17652TIP3 H2 7580 7.811 10.876 18.563 0.5445 -1.6526 -0.6517 +17653TIP3 OH2 7581 5.210 11.436 22.039 -0.5792 0.0887 -0.0852 +17653TIP3 H1 7582 5.289 11.489 22.048 -1.4546 2.2809 -3.3348 +17653TIP3 H2 7583 5.240 11.346 22.041 1.7222 0.7985 0.4459 +17654TIP3 OH2 7584 8.552 3.433 18.731 0.6519 -0.0224 -0.9027 +17654TIP3 H1 7585 8.584 3.363 18.788 1.7199 -0.4129 -1.9378 +17654TIP3 H2 7586 8.484 3.393 18.678 -0.9430 0.5522 0.6039 +17655TIP3 OH2 7587 0.558 10.222 19.703 0.0576 0.4738 0.2134 +17655TIP3 H1 7588 0.550 10.270 19.786 -0.9153 0.8239 -0.0698 +17655TIP3 H2 7589 0.607 10.281 19.646 0.8730 0.1655 0.5822 +17656TIP3 OH2 7590 7.203 3.485 0.636 -0.5406 0.0609 0.0748 +17656TIP3 H1 7591 7.108 3.472 0.641 -0.4075 -1.1971 -0.3418 +17656TIP3 H2 7592 7.222 3.549 0.705 -1.5354 -0.5887 0.9891 +17657TIP3 OH2 7593 8.611 7.272 21.370 -0.0489 0.1010 0.0260 +17657TIP3 H1 7594 8.641 7.312 21.288 -0.4385 1.0450 0.3309 +17657TIP3 H2 7595 8.683 7.214 21.396 0.2819 0.1609 -0.7307 +17658TIP3 OH2 7596 10.903 6.131 21.601 0.1530 -0.1453 0.6045 +17658TIP3 H1 7597 10.934 6.182 21.526 0.7823 0.2116 1.0954 +17658TIP3 H2 7598 10.810 6.118 21.584 -0.1516 1.6105 0.6943 +17659TIP3 OH2 7599 1.911 10.102 20.809 0.3123 -0.2313 -0.7683 +17659TIP3 H1 7600 1.932 10.195 20.800 0.4795 -0.3064 -1.2425 +17659TIP3 H2 7601 1.817 10.099 20.824 0.4651 0.0675 0.3540 +17660TIP3 OH2 7602 2.190 7.779 0.350 0.6376 -0.1211 0.6540 +17660TIP3 H1 7603 2.193 7.686 0.329 -1.5559 0.1287 -1.1912 +17660TIP3 H2 7604 2.236 7.821 0.277 -2.1068 0.4026 -0.9413 +17661TIP3 OH2 7605 11.285 10.205 21.951 0.2778 0.0242 0.0637 +17661TIP3 H1 7606 11.216 10.148 21.986 1.4881 -0.3918 1.8791 +17661TIP3 H2 7607 11.257 10.223 21.861 -3.4035 1.7441 1.3184 +17662TIP3 OH2 7608 1.752 6.286 19.650 -0.5915 -0.5110 0.0728 +17662TIP3 H1 7609 1.756 6.233 19.571 1.9811 -2.5494 1.4110 +17662TIP3 H2 7610 1.829 6.342 19.646 -1.5873 0.9292 0.1902 +17663TIP3 OH2 7611 1.155 3.257 2.821 -0.1383 -1.1681 0.0482 +17663TIP3 H1 7612 1.113 3.189 2.769 -1.6462 1.0199 -1.7985 +17663TIP3 H2 7613 1.249 3.246 2.805 -0.4988 -1.2014 -2.4339 +17664TIP3 OH2 7614 9.917 9.798 1.190 -0.5467 0.4511 0.1358 +17664TIP3 H1 7615 9.842 9.763 1.142 -0.0658 -0.3637 -0.0398 +17664TIP3 H2 7616 9.952 9.723 1.238 0.3957 0.7316 -0.0852 +17665TIP3 OH2 7617 5.082 0.245 1.441 0.1428 0.1861 -0.2938 +17665TIP3 H1 7618 5.023 0.315 1.469 2.0551 0.9585 2.1954 +17665TIP3 H2 7619 5.137 0.285 1.375 -0.0317 0.4320 -0.2932 +17666TIP3 OH2 7620 6.069 5.566 4.412 -0.0302 -0.5895 -0.1693 +17666TIP3 H1 7621 6.012 5.504 4.457 -0.0908 0.5818 1.4889 +17666TIP3 H2 7622 6.010 5.618 4.357 -0.2285 -0.8792 -0.2310 +17667TIP3 OH2 7623 0.639 9.531 21.815 -0.0569 -0.0698 -0.5354 +17667TIP3 H1 7624 0.661 9.445 21.779 -1.9145 -0.7408 -0.1706 +17667TIP3 H2 7625 0.559 9.557 21.768 -0.9893 0.2666 1.1668 +17668TIP3 OH2 7626 5.132 5.887 20.537 -0.2499 0.0722 0.3400 +17668TIP3 H1 7627 5.099 5.815 20.482 1.5742 -0.9706 0.5432 +17668TIP3 H2 7628 5.074 5.960 20.516 -2.8846 -1.6813 0.9014 +17669TIP3 OH2 7629 5.281 11.411 2.429 -0.1417 -0.0920 -0.1407 +17669TIP3 H1 7630 5.300 11.318 2.419 0.9378 0.0688 0.3241 +17669TIP3 H2 7631 5.186 11.417 2.417 0.0005 -0.9784 -2.0877 +17670TIP3 OH2 7632 3.192 6.829 21.891 0.0662 -0.1983 -0.3794 +17670TIP3 H1 7633 3.255 6.778 21.841 0.6112 0.9462 -0.8881 +17670TIP3 H2 7634 3.182 6.910 21.842 -0.5694 0.3104 0.5592 +17671TIP3 OH2 7635 10.760 0.898 4.101 0.0219 -0.0695 -0.5109 +17671TIP3 H1 7636 10.854 0.890 4.119 -0.1575 0.3245 0.7443 +17671TIP3 H2 7637 10.721 0.822 4.144 -0.3349 0.3736 -0.0266 +17672TIP3 OH2 7638 7.035 9.886 2.000 -1.0229 0.0184 -0.4693 +17672TIP3 H1 7639 6.996 9.973 2.006 0.7541 0.8039 0.7611 +17672TIP3 H2 7640 7.058 9.876 1.908 1.9804 2.4721 -0.1606 +17673TIP3 OH2 7641 8.358 5.682 1.003 -0.5918 0.1731 0.1058 +17673TIP3 H1 7642 8.277 5.644 0.968 -0.6234 0.0574 0.3012 +17673TIP3 H2 7643 8.420 5.678 0.930 -0.5913 -0.2732 0.1239 +17674TIP3 OH2 7644 8.588 3.262 2.330 0.3735 0.2728 -0.0670 +17674TIP3 H1 7645 8.617 3.268 2.239 0.4919 0.1373 -0.0394 +17674TIP3 H2 7646 8.495 3.285 2.327 0.5776 1.1423 -0.0969 +17675TIP3 OH2 7647 2.429 5.586 1.437 0.1064 -0.4777 -0.1197 +17675TIP3 H1 7648 2.407 5.679 1.436 0.3240 -0.3700 1.9937 +17675TIP3 H2 7649 2.450 5.566 1.346 -2.3644 0.9305 -1.1074 +17676TIP3 OH2 7650 9.180 11.400 18.853 -0.3625 -0.2319 0.2224 +17676TIP3 H1 7651 9.090 11.432 18.854 -0.4785 -0.5432 1.2904 +17676TIP3 H2 7652 9.189 11.354 18.770 -0.4725 1.7590 -0.9533 +17677TIP3 OH2 7653 0.877 6.912 2.826 0.1848 0.0334 -0.0288 +17677TIP3 H1 7654 0.810 6.883 2.765 0.1282 0.6312 -0.2582 +17677TIP3 H2 7655 0.956 6.864 2.800 -0.1388 -0.6379 0.2164 +17678TIP3 OH2 7656 2.726 1.619 0.632 -0.3933 0.1255 -0.3024 +17678TIP3 H1 7657 2.651 1.667 0.667 -1.1906 -0.2928 -1.3679 +17678TIP3 H2 7658 2.752 1.560 0.703 -0.7077 0.6728 0.2792 +17679TIP3 OH2 7659 4.968 6.138 0.495 0.1347 -0.3407 -0.0737 +17679TIP3 H1 7660 4.914 6.145 0.416 -1.0329 0.2530 0.7623 +17679TIP3 H2 7661 4.951 6.050 0.528 -1.3444 0.2706 0.8818 +17680TIP3 OH2 7662 5.510 8.227 20.462 0.3233 0.3002 -0.0378 +17680TIP3 H1 7663 5.515 8.322 20.477 2.1160 0.3816 -0.7999 +17680TIP3 H2 7664 5.593 8.206 20.420 -1.2655 -1.1064 -2.7329 +17681TIP3 OH2 7665 4.026 3.953 3.450 -0.1102 0.5814 0.2963 +17681TIP3 H1 7666 4.045 4.021 3.385 0.1247 0.2057 -0.0303 +17681TIP3 H2 7667 3.966 3.894 3.406 1.3719 -0.6262 -0.2096 +17682TIP3 OH2 7668 7.466 0.064 22.378 0.3339 0.0480 0.5903 +17682TIP3 H1 7669 7.434 0.039 22.292 1.8583 -2.1055 0.5465 +17682TIP3 H2 7670 7.457 0.159 22.381 -0.2975 0.1181 -1.6948 +17683TIP3 OH2 7671 1.350 5.728 0.143 0.4503 0.3340 0.1448 +17683TIP3 H1 7672 1.390 5.647 0.174 0.1395 0.1298 0.0226 +17683TIP3 H2 7673 1.424 5.783 0.117 0.6395 -0.3217 -0.7702 +17684TIP3 OH2 7674 7.663 3.389 2.389 -0.3056 0.1208 0.3645 +17684TIP3 H1 7675 7.649 3.295 2.381 -0.0687 0.1252 -0.1218 +17684TIP3 H2 7676 7.718 3.412 2.314 -2.2670 1.0233 -0.9048 +17685TIP3 OH2 7677 7.369 3.361 2.384 0.2233 0.5636 -0.5056 +17685TIP3 H1 7678 7.398 3.446 2.416 1.3840 0.8992 -2.3164 +17685TIP3 H2 7679 7.448 3.320 2.350 -0.5598 -0.6642 -0.9122 +17686TIP3 OH2 7680 3.230 3.199 19.911 0.0357 -0.3067 0.6579 +17686TIP3 H1 7681 3.181 3.146 19.849 -1.2016 1.5313 -0.0406 +17686TIP3 H2 7682 3.164 3.240 19.967 0.7607 1.6513 0.1838 +17687TIP3 OH2 7683 3.691 0.438 21.405 0.2027 0.2008 0.2351 +17687TIP3 H1 7684 3.709 0.408 21.316 -0.3409 -1.7868 0.7488 +17687TIP3 H2 7685 3.721 0.367 21.461 -2.9504 -0.3405 1.4400 +17688TIP3 OH2 7686 7.992 5.901 21.169 -0.5054 -1.0282 -0.6291 +17688TIP3 H1 7687 7.951 5.930 21.251 -0.3644 -1.4513 -0.4036 +17688TIP3 H2 7688 8.072 5.954 21.163 0.2989 -2.0744 0.3246 +17689TIP3 OH2 7689 0.663 8.641 0.883 0.0512 -0.5223 0.2623 +17689TIP3 H1 7690 0.692 8.553 0.907 0.6144 -0.0248 1.4851 +17689TIP3 H2 7691 0.567 8.638 0.892 0.0805 -0.9622 0.4672 +17690TIP3 OH2 7692 9.404 6.375 0.553 0.6227 0.3944 -0.2234 +17690TIP3 H1 7693 9.416 6.342 0.642 -1.7439 -0.7355 -0.2339 +17690TIP3 H2 7694 9.352 6.307 0.509 -0.9821 2.3070 -1.4903 +17691TIP3 OH2 7695 8.847 10.688 21.439 -0.3059 -0.1227 0.4404 +17691TIP3 H1 7696 8.776 10.702 21.501 0.5146 0.3078 1.3161 +17691TIP3 H2 7697 8.922 10.664 21.494 1.1810 2.9223 -0.0527 +17692TIP3 OH2 7698 9.320 3.172 2.447 0.5069 -0.1754 0.1275 +17692TIP3 H1 7699 9.290 3.259 2.421 0.7153 0.4814 1.8954 +17692TIP3 H2 7700 9.240 3.125 2.469 0.0879 -1.5912 -3.8023 +17693TIP3 OH2 7701 3.540 3.941 1.766 0.2374 0.5193 -0.0394 +17693TIP3 H1 7702 3.577 3.935 1.854 -0.5136 -0.0101 0.2593 +17693TIP3 H2 7703 3.470 4.006 1.774 0.1466 0.4460 -0.2333 +17694TIP3 OH2 7704 5.381 2.520 21.296 -0.4914 -0.4517 -0.5192 +17694TIP3 H1 7705 5.311 2.482 21.244 -0.5107 -4.5980 2.0644 +17694TIP3 H2 7706 5.461 2.502 21.246 -0.8663 -0.2872 -1.1806 +17695TIP3 OH2 7707 1.802 8.202 22.347 -0.6804 -0.3005 -0.4396 +17695TIP3 H1 7708 1.843 8.286 22.366 -1.8370 0.4980 -1.2998 +17695TIP3 H2 7709 1.763 8.214 22.260 -0.0753 -2.0474 -0.9880 +17696TIP3 OH2 7710 0.142 11.071 20.002 0.4056 -0.1315 -0.1234 +17696TIP3 H1 7711 0.201 11.058 19.928 -0.7826 2.4385 -1.6805 +17696TIP3 H2 7712 0.199 11.093 20.076 1.4933 -0.3772 -0.8702 +17697TIP3 OH2 7713 7.900 4.860 2.700 -0.9439 -0.3186 0.1828 +17697TIP3 H1 7714 7.963 4.896 2.764 -2.7450 2.1455 0.7171 +17697TIP3 H2 7715 7.950 4.793 2.653 2.0302 1.3252 0.7045 +17698TIP3 OH2 7716 10.102 4.440 0.334 0.1861 0.0409 0.1514 +17698TIP3 H1 7717 10.127 4.383 0.261 1.3507 0.6698 0.0482 +17698TIP3 H2 7718 10.076 4.379 0.404 2.2251 -0.6872 0.3426 +17699TIP3 OH2 7719 10.263 8.676 2.835 0.3783 0.1879 0.0209 +17699TIP3 H1 7720 10.257 8.580 2.842 -1.0403 0.1465 -1.2313 +17699TIP3 H2 7721 10.174 8.704 2.816 1.0959 1.5669 -1.6091 +17700TIP3 OH2 7722 8.218 0.635 0.547 0.3754 0.2298 -0.3412 +17700TIP3 H1 7723 8.263 0.575 0.606 1.4947 -0.4666 -1.8503 +17700TIP3 H2 7724 8.223 0.720 0.591 0.5003 -0.3936 0.8974 +17701TIP3 OH2 7725 4.187 6.519 20.446 0.1122 0.3725 -0.0988 +17701TIP3 H1 7726 4.145 6.546 20.365 2.5040 -0.9087 -1.8846 +17701TIP3 H2 7727 4.192 6.599 20.498 -1.2946 1.2748 -1.2671 +17702TIP3 OH2 7728 11.227 9.917 21.317 -0.0337 0.3896 0.4376 +17702TIP3 H1 7729 11.212 9.970 21.239 0.5170 2.0297 1.3722 +17702TIP3 H2 7730 11.140 9.890 21.345 -0.1233 -2.2324 -1.9808 +17703TIP3 OH2 7731 9.751 6.209 19.755 0.1150 0.0240 0.4091 +17703TIP3 H1 7732 9.842 6.237 19.753 0.6200 -1.5671 -0.8724 +17703TIP3 H2 7733 9.735 6.186 19.847 0.5281 1.6588 0.9304 +17704TIP3 OH2 7734 0.153 6.332 19.427 -0.5916 -0.0746 0.2922 +17704TIP3 H1 7735 0.183 6.385 19.353 -1.8831 -1.5540 -1.3548 +17704TIP3 H2 7736 0.224 6.269 19.441 -0.3128 0.2557 0.3983 +17705TIP3 OH2 7737 0.485 6.880 19.241 -0.3037 0.1392 0.4496 +17705TIP3 H1 7738 0.535 6.959 19.260 -0.5242 0.4357 -0.1700 +17705TIP3 H2 7739 0.541 6.808 19.271 0.7751 0.4271 -0.7796 +17706TIP3 OH2 7740 10.915 5.431 0.540 -0.1640 -0.7337 -0.5054 +17706TIP3 H1 7741 10.917 5.452 0.634 -0.6795 -0.4816 -0.5488 +17706TIP3 H2 7742 10.991 5.476 0.504 -1.1882 1.0152 -0.5768 +17707TIP3 OH2 7743 7.828 8.661 20.753 -0.2811 0.1245 -0.1866 +17707TIP3 H1 7744 7.747 8.610 20.761 -0.0733 -0.0724 0.7855 +17707TIP3 H2 7745 7.888 8.618 20.813 0.2105 0.9358 -0.0950 +17708TIP3 OH2 7746 8.259 9.848 21.137 -0.3670 0.2372 -0.8711 +17708TIP3 H1 7747 8.237 9.930 21.092 -0.3755 0.3294 -0.7025 +17708TIP3 H2 7748 8.350 9.859 21.164 -0.4691 0.3224 -0.5633 +17709TIP3 OH2 7749 8.013 10.396 1.603 0.2937 0.0824 0.0358 +17709TIP3 H1 7750 7.966 10.361 1.527 -0.8838 -1.6254 1.4601 +17709TIP3 H2 7751 7.969 10.478 1.623 -1.4827 -0.9943 0.7250 +17710TIP3 OH2 7752 5.139 9.116 22.271 -0.6467 0.1504 -0.2361 +17710TIP3 H1 7753 5.079 9.172 22.222 -1.5232 -0.4322 0.1445 +17710TIP3 H2 7754 5.182 9.176 22.333 -1.9121 0.3506 0.4867 +17711TIP3 OH2 7755 7.953 1.406 18.858 0.0013 0.1403 -0.7977 +17711TIP3 H1 7756 8.012 1.403 18.782 -0.8535 -2.7540 -1.4937 +17711TIP3 H2 7757 7.941 1.314 18.882 -1.5296 0.8589 1.4833 +17712TIP3 OH2 7758 9.448 3.287 0.385 0.3550 0.2660 -0.1661 +17712TIP3 H1 7759 9.366 3.238 0.376 0.0464 0.8075 -0.3215 +17712TIP3 H2 7760 9.513 3.233 0.339 -0.1563 0.4411 -1.1162 +17713TIP3 OH2 7761 5.229 6.149 0.177 0.4097 0.3473 -0.0668 +17713TIP3 H1 7762 5.216 6.095 0.255 -2.2561 1.0624 0.1092 +17713TIP3 H2 7763 5.278 6.225 0.209 1.4113 -0.4670 0.3721 +17714TIP3 OH2 7764 2.776 11.514 2.154 -0.5365 0.3770 0.1831 +17714TIP3 H1 7765 2.842 11.581 2.169 -1.0026 1.4064 -1.9413 +17714TIP3 H2 7766 2.708 11.558 2.102 -1.2284 -1.5118 -0.6169 +17715TIP3 OH2 7767 11.064 10.223 0.964 0.1193 -0.1139 0.8952 +17715TIP3 H1 7768 11.106 10.143 0.933 -0.8669 -0.6793 1.0006 +17715TIP3 H2 7769 10.974 10.198 0.984 0.2295 0.6325 2.5153 +17716TIP3 OH2 7770 9.067 5.872 0.486 -0.1622 -0.2855 0.1377 +17716TIP3 H1 7771 9.113 5.792 0.463 -2.4872 -0.8678 -3.2312 +17716TIP3 H2 7772 9.007 5.847 0.556 -0.7433 -1.5323 -0.7676 +17717TIP3 OH2 7773 8.939 10.276 19.398 0.3459 0.2304 -0.1823 +17717TIP3 H1 7774 8.860 10.295 19.348 0.3689 -0.8181 -0.6288 +17717TIP3 H2 7775 9.011 10.297 19.339 0.3711 -1.9395 -0.9877 +17718TIP3 OH2 7776 1.703 8.364 0.844 0.7354 0.6420 -0.5314 +17718TIP3 H1 7777 1.619 8.325 0.821 0.0911 1.4688 0.3390 +17718TIP3 H2 7778 1.708 8.443 0.791 0.7688 0.8115 -0.2770 +17719TIP3 OH2 7779 0.689 7.425 20.574 0.3422 -0.4157 0.0064 +17719TIP3 H1 7780 0.713 7.463 20.490 2.2859 1.1006 1.1559 +17719TIP3 H2 7781 0.594 7.419 20.571 0.2049 1.4078 -1.5791 +17720TIP3 OH2 7782 3.296 11.353 0.849 -0.1812 -0.4415 0.0315 +17720TIP3 H1 7783 3.302 11.320 0.939 1.1197 -0.0718 0.1065 +17720TIP3 H2 7784 3.341 11.286 0.797 2.7222 1.1996 0.2129 +17721TIP3 OH2 7785 2.708 7.423 4.354 -0.1302 0.5206 0.1172 +17721TIP3 H1 7786 2.626 7.393 4.392 0.1172 -1.5421 -0.8786 +17721TIP3 H2 7787 2.682 7.467 4.273 -0.2262 -1.0761 -0.7523 +17722TIP3 OH2 7788 10.187 10.706 21.367 0.1684 -0.3233 -0.4644 +17722TIP3 H1 7789 10.217 10.632 21.420 -1.2170 -0.3571 0.3308 +17722TIP3 H2 7790 10.205 10.680 21.277 -0.6794 -1.8357 -0.2340 +17723TIP3 OH2 7791 5.376 10.602 0.410 -0.0668 0.1718 -0.7847 +17723TIP3 H1 7792 5.353 10.681 0.361 -0.5637 0.9266 0.5999 +17723TIP3 H2 7793 5.458 10.625 0.455 -1.3728 0.7623 1.4163 +17724TIP3 OH2 7794 4.719 4.007 0.232 -0.0151 0.8030 -0.3084 +17724TIP3 H1 7795 4.689 3.960 0.154 -0.0896 1.6235 -0.7918 +17724TIP3 H2 7796 4.815 4.002 0.227 -0.0259 0.2001 -0.0309 +17725TIP3 OH2 7797 4.809 7.652 3.286 -0.2643 0.1735 0.9399 +17725TIP3 H1 7798 4.744 7.703 3.236 1.0125 -1.0547 -2.2698 +17725TIP3 H2 7799 4.891 7.701 3.276 0.2522 -0.6988 0.8266 +17726TIP3 OH2 7800 3.120 1.336 1.751 -0.2138 -0.4996 -0.0508 +17726TIP3 H1 7801 3.094 1.286 1.829 -1.8691 -0.4533 -0.5333 +17726TIP3 H2 7802 3.082 1.288 1.678 1.6487 -0.7521 -0.9005 +17727TIP3 OH2 7803 7.111 11.101 19.981 -0.5142 0.2135 0.2104 +17727TIP3 H1 7804 7.152 11.165 19.923 -0.8649 1.2694 1.0941 +17727TIP3 H2 7805 7.123 11.017 19.936 1.2392 0.6859 -0.2837 +17728TIP3 OH2 7806 11.268 9.349 2.871 0.0728 0.0365 -0.2344 +17728TIP3 H1 7807 11.227 9.268 2.901 0.4572 0.5989 1.9490 +17728TIP3 H2 7808 11.196 9.411 2.863 0.1169 0.1999 0.6471 +17729TIP3 OH2 7809 2.165 0.234 19.596 -0.2010 0.3737 -0.2807 +17729TIP3 H1 7810 2.138 0.245 19.687 -0.5241 1.9531 -0.5311 +17729TIP3 H2 7811 2.083 0.243 19.546 0.1944 1.1939 -0.8094 +17730TIP3 OH2 7812 8.919 8.515 1.375 0.4920 -0.7384 -0.3980 +17730TIP3 H1 7813 8.848 8.485 1.318 0.0861 1.4270 -1.1363 +17730TIP3 H2 7814 8.994 8.460 1.352 -0.3831 -1.6737 -1.0925 +17731TIP3 OH2 7815 5.620 5.845 3.660 0.4217 -0.3035 0.1128 +17731TIP3 H1 7816 5.651 5.798 3.738 1.5272 0.4891 0.1753 +17731TIP3 H2 7817 5.535 5.880 3.685 1.0369 0.4683 1.2109 +17732TIP3 OH2 7818 0.634 3.024 2.423 -0.1760 0.1881 0.0981 +17732TIP3 H1 7819 0.673 3.108 2.399 2.8428 -0.7678 1.0991 +17732TIP3 H2 7820 0.709 2.965 2.432 -2.0526 -2.2591 0.8275 +17733TIP3 OH2 7821 0.903 2.456 1.380 0.0284 0.0783 0.2452 +17733TIP3 H1 7822 0.905 2.364 1.407 0.0974 0.1203 0.3873 +17733TIP3 H2 7823 0.967 2.498 1.437 0.7521 0.0306 -0.5229 +17734TIP3 OH2 7824 4.950 11.572 18.696 -0.4029 0.4270 -0.4622 +17734TIP3 H1 7825 5.028 11.538 18.740 -1.1377 0.3713 0.8675 +17734TIP3 H2 7826 4.894 11.495 18.684 -0.8588 0.6879 -0.0698 +17735TIP3 OH2 7827 8.139 5.442 2.580 -0.0218 0.2455 0.0512 +17735TIP3 H1 7828 8.159 5.463 2.671 -1.0666 0.9065 0.1439 +17735TIP3 H2 7829 8.097 5.356 2.583 -0.4143 0.4427 0.2402 +17736TIP3 OH2 7830 8.907 9.476 20.906 -0.4528 -0.3094 -0.1861 +17736TIP3 H1 7831 8.997 9.466 20.938 -0.8463 -1.4964 0.6085 +17736TIP3 H2 7832 8.874 9.554 20.950 -0.2692 -0.6884 0.6413 +17737TIP3 OH2 7833 5.623 5.481 3.510 0.2820 0.0265 0.2160 +17737TIP3 H1 7834 5.562 5.552 3.490 1.8663 1.5202 0.4430 +17737TIP3 H2 7835 5.568 5.411 3.544 -1.2996 1.3628 0.5346 +17738TIP3 OH2 7836 0.981 1.919 1.188 0.6973 -0.5237 0.1838 +17738TIP3 H1 7837 0.928 1.940 1.265 1.5442 -0.8756 0.8812 +17738TIP3 H2 7838 0.936 1.845 1.147 -0.8390 0.8876 -0.7960 +17739TIP3 OH2 7839 6.092 7.184 1.879 0.2185 0.4084 -0.0157 +17739TIP3 H1 7840 6.039 7.184 1.799 0.0278 -1.2806 0.0821 +17739TIP3 H2 7841 6.183 7.182 1.847 0.1543 -2.2098 -0.3027 +17740TIP3 OH2 7842 4.963 1.646 1.266 0.0667 -0.3454 0.4442 +17740TIP3 H1 7843 5.051 1.653 1.304 -0.0934 0.8857 0.6132 +17740TIP3 H2 7844 4.911 1.605 1.336 0.6335 -1.7712 0.0836 +17741TIP3 OH2 7845 10.226 3.840 3.668 0.0337 0.6653 0.0413 +17741TIP3 H1 7846 10.159 3.795 3.617 -0.9515 -1.4582 2.9433 +17741TIP3 H2 7847 10.307 3.795 3.646 -0.5853 -1.1132 1.1512 +17742TIP3 OH2 7848 8.997 6.003 20.333 -0.0375 -0.4236 0.0172 +17742TIP3 H1 7849 8.936 6.050 20.389 -1.1489 -2.7786 0.8971 +17742TIP3 H2 7850 8.944 5.974 20.258 0.5063 -0.7162 -0.2627 +17743TIP3 OH2 7851 1.169 7.389 18.893 0.1305 -0.6604 -0.1673 +17743TIP3 H1 7852 1.251 7.435 18.875 -0.1936 -0.3627 -0.9343 +17743TIP3 H2 7853 1.102 7.445 18.854 -0.7143 0.3441 2.5106 +17744TIP3 OH2 7854 4.712 11.453 21.824 0.1804 -0.5383 0.1722 +17744TIP3 H1 7855 4.665 11.369 21.815 0.8446 -0.7397 -2.2746 +17744TIP3 H2 7856 4.802 11.432 21.798 0.1451 1.0644 -1.4443 +17745TIP3 OH2 7857 6.777 11.241 1.408 0.7003 0.2666 0.6608 +17745TIP3 H1 7858 6.786 11.170 1.471 -0.1394 2.0843 2.9522 +17745TIP3 H2 7859 6.813 11.318 1.452 -1.7599 2.0433 -0.2060 +17746TIP3 OH2 7860 6.519 8.315 3.676 -0.3065 0.2852 -0.0559 +17746TIP3 H1 7861 6.548 8.291 3.588 0.1174 -1.1130 0.4297 +17746TIP3 H2 7862 6.521 8.411 3.677 1.4542 0.2993 -1.0067 +17747TIP3 OH2 7863 2.869 1.504 3.270 -0.1261 0.3653 -0.2842 +17747TIP3 H1 7864 2.897 1.577 3.325 0.4242 0.4808 -0.7092 +17747TIP3 H2 7865 2.869 1.539 3.181 -0.5313 0.0423 -0.4174 +17748TIP3 OH2 7866 7.018 4.554 3.539 0.3161 0.0884 -1.1419 +17748TIP3 H1 7867 7.012 4.539 3.445 0.5804 -1.6646 -0.9252 +17748TIP3 H2 7868 6.991 4.471 3.578 0.0233 0.8409 0.3391 +17749TIP3 OH2 7869 4.005 8.036 21.808 0.1474 0.1174 0.3718 +17749TIP3 H1 7870 4.067 8.107 21.825 -1.3504 1.2865 1.0929 +17749TIP3 H2 7871 4.010 7.981 21.886 0.7236 -0.1475 0.1559 +17750TIP3 OH2 7872 1.761 4.120 18.479 -0.0472 -0.3398 -0.0451 +17750TIP3 H1 7873 1.697 4.188 18.499 -0.2238 -0.2288 -0.9669 +17750TIP3 H2 7874 1.802 4.147 18.398 -0.3779 -1.5046 -0.6291 +17751TIP3 OH2 7875 2.485 4.043 1.558 0.7302 0.1969 -0.9976 +17751TIP3 H1 7876 2.476 4.119 1.501 1.8906 0.7248 -0.5140 +17751TIP3 H2 7877 2.565 4.060 1.608 0.0399 -0.4965 0.4101 +17752TIP3 OH2 7878 2.027 5.653 2.554 -0.4215 -0.2077 -0.1262 +17752TIP3 H1 7879 1.997 5.744 2.554 2.0553 0.7120 -1.2190 +17752TIP3 H2 7880 2.059 5.639 2.644 0.4594 0.5103 -0.3095 +17753TIP3 OH2 7881 1.414 6.610 22.471 0.2714 0.3055 0.0452 +17753TIP3 H1 7882 1.483 6.545 22.460 -0.0324 -0.2580 1.3440 +17753TIP3 H2 7883 1.358 6.575 22.541 -1.6340 0.4846 -1.2950 +17754TIP3 OH2 7884 7.225 2.730 3.225 0.4265 0.2364 0.8632 +17754TIP3 H1 7885 7.179 2.647 3.213 0.7947 -0.0444 1.3717 +17754TIP3 H2 7886 7.252 2.755 3.137 -1.3792 0.8208 0.4167 +17755TIP3 OH2 7887 9.207 6.503 21.807 -1.0806 -0.2663 0.1147 +17755TIP3 H1 7888 9.216 6.580 21.863 0.4490 -1.2491 1.3146 +17755TIP3 H2 7889 9.134 6.454 21.844 -1.6759 0.2995 -0.2927 +17756TIP3 OH2 7890 1.555 7.657 21.571 -0.5964 0.4787 -0.0461 +17756TIP3 H1 7891 1.535 7.565 21.590 -1.0938 0.8930 1.6117 +17756TIP3 H2 7892 1.479 7.689 21.524 -1.3153 0.5352 1.1247 +17757TIP3 OH2 7893 6.495 4.783 3.299 0.6381 0.9005 -0.4603 +17757TIP3 H1 7894 6.437 4.764 3.225 0.9954 -2.1570 -0.0860 +17757TIP3 H2 7895 6.582 4.759 3.268 1.0514 1.2494 0.4006 +17758TIP3 OH2 7896 0.144 4.667 1.321 0.8547 0.4650 -0.2749 +17758TIP3 H1 7897 0.154 4.713 1.404 -1.2908 0.0448 0.2609 +17758TIP3 H2 7898 0.216 4.604 1.320 0.5176 0.0103 1.5997 +17759TIP3 OH2 7899 1.649 6.214 19.890 0.3830 0.0217 -0.0338 +17759TIP3 H1 7900 1.693 6.249 19.812 -0.1571 -0.7104 -0.6925 +17759TIP3 H2 7901 1.654 6.285 19.954 -0.6195 1.3071 -1.2922 +17760TIP3 OH2 7902 2.635 3.955 21.155 0.1906 -0.0743 0.0957 +17760TIP3 H1 7903 2.714 3.957 21.210 0.7926 -1.9875 -0.6100 +17760TIP3 H2 7904 2.577 4.021 21.193 1.5902 0.4232 1.4609 +17761TIP3 OH2 7905 9.363 3.007 18.773 -0.2495 -0.3289 -0.4431 +17761TIP3 H1 7906 9.396 2.920 18.748 -2.4465 -1.6282 0.8914 +17761TIP3 H2 7907 9.441 3.053 18.805 0.8718 -2.0754 -0.4927 +17762TIP3 OH2 7908 5.963 0.920 3.538 0.1761 0.2906 0.4828 +17762TIP3 H1 7909 6.023 0.862 3.584 -0.1672 0.0281 0.5962 +17762TIP3 H2 7910 5.952 0.995 3.597 -1.0072 -0.4748 1.2565 +17763TIP3 OH2 7911 5.684 7.109 3.425 -0.0020 0.3142 -0.6002 +17763TIP3 H1 7912 5.767 7.113 3.377 1.3522 0.1021 1.6016 +17763TIP3 H2 7913 5.687 7.184 3.484 -1.1749 0.0095 -0.1309 +17764TIP3 OH2 7914 2.847 6.481 3.078 0.5936 -0.1191 0.0495 +17764TIP3 H1 7915 2.866 6.499 3.170 0.6192 -1.5592 0.3415 +17764TIP3 H2 7916 2.914 6.419 3.051 0.1440 -0.2789 -0.7302 +17765TIP3 OH2 7917 7.088 3.960 1.770 0.3455 0.1316 0.7079 +17765TIP3 H1 7918 7.183 3.959 1.766 0.2986 -0.7735 -0.8855 +17765TIP3 H2 7919 7.064 4.051 1.750 0.8814 0.6993 2.5030 +17766TIP3 OH2 7920 6.762 10.450 20.296 0.0678 -0.1719 0.0699 +17766TIP3 H1 7921 6.666 10.454 20.299 -0.0114 -1.4464 -0.1292 +17766TIP3 H2 7922 6.781 10.371 20.246 1.2370 -0.3257 0.7258 +17767TIP3 OH2 7923 6.921 7.011 1.152 -0.1931 -0.6630 -0.0602 +17767TIP3 H1 7924 6.835 7.010 1.110 -0.9818 -0.0074 1.4703 +17767TIP3 H2 7925 6.945 6.918 1.157 -1.1517 -0.9165 0.1542 +17768TIP3 OH2 7926 9.926 0.779 22.408 0.1230 -0.0273 0.0386 +17768TIP3 H1 7927 9.972 0.696 22.399 0.2234 -0.2050 1.8122 +17768TIP3 H2 7928 9.986 0.844 22.373 0.1726 -0.6570 -1.0773 +17769TIP3 OH2 7929 9.529 2.308 20.007 0.5280 -0.5082 0.2422 +17769TIP3 H1 7930 9.466 2.368 20.047 0.4590 0.0611 -0.7076 +17769TIP3 H2 7931 9.513 2.314 19.913 0.1874 -2.3962 0.1444 +17770TIP3 OH2 7932 9.980 1.465 0.749 -0.6842 0.4198 -0.2127 +17770TIP3 H1 7933 10.013 1.499 0.832 0.8311 0.3322 -0.7493 +17770TIP3 H2 7934 10.015 1.525 0.683 -0.4038 -0.5086 -0.9225 +17771TIP3 OH2 7935 3.257 5.110 19.302 -0.0046 -0.4870 0.1604 +17771TIP3 H1 7936 3.333 5.057 19.324 -0.2829 -1.2105 -0.5430 +17771TIP3 H2 7937 3.203 5.053 19.246 -0.3045 0.5340 -0.6410 +17772TIP3 OH2 7938 9.612 2.497 19.318 -0.0208 -0.5299 0.1350 +17772TIP3 H1 7939 9.542 2.523 19.258 1.4488 -1.8610 -2.3081 +17772TIP3 H2 7940 9.580 2.416 19.359 -0.2617 -0.6848 -0.3535 +17773TIP3 OH2 7941 4.508 11.095 19.899 0.5307 -0.2376 0.0552 +17773TIP3 H1 7942 4.584 11.042 19.873 0.6487 -0.0619 0.0462 +17773TIP3 H2 7943 4.438 11.030 19.913 0.9660 -0.4906 1.0826 +17774TIP3 OH2 7944 3.393 11.127 1.859 -0.0444 0.3929 0.0830 +17774TIP3 H1 7945 3.389 11.169 1.945 2.5169 0.1479 0.3968 +17774TIP3 H2 7946 3.400 11.034 1.878 0.8063 0.3545 -0.3419 +17775TIP3 OH2 7947 1.450 7.212 2.095 0.5047 1.0622 0.0892 +17775TIP3 H1 7948 1.479 7.222 2.004 1.0430 0.1156 0.1415 +17775TIP3 H2 7949 1.433 7.118 2.104 2.8762 0.7037 1.6589 +17776TIP3 OH2 7950 8.258 5.449 21.622 -0.7630 -0.2038 -0.0193 +17776TIP3 H1 7951 8.224 5.534 21.650 -0.4576 -0.1712 0.2636 +17776TIP3 H2 7952 8.200 5.422 21.551 -1.4401 -0.2005 0.5284 +17777TIP3 OH2 7953 1.384 0.529 1.252 -0.8659 0.3155 -0.0659 +17777TIP3 H1 7954 1.464 0.487 1.284 -0.3576 -0.6894 -2.4894 +17777TIP3 H2 7955 1.313 0.478 1.292 -0.2774 -0.2150 0.3229 +17778TIP3 OH2 7956 6.657 7.677 22.051 0.4214 0.8509 0.0348 +17778TIP3 H1 7957 6.747 7.690 22.022 -0.0572 1.1829 -1.3475 +17778TIP3 H2 7958 6.646 7.739 22.123 2.5065 -1.9038 3.0927 +17779TIP3 OH2 7959 1.718 5.983 0.462 0.0565 -0.1062 0.8416 +17779TIP3 H1 7960 1.793 5.973 0.403 0.8070 0.6355 1.6162 +17779TIP3 H2 7961 1.738 6.063 0.511 -1.3887 0.2578 0.8843 +17780TIP3 OH2 7962 1.270 0.930 1.325 0.1384 -0.5678 -0.1344 +17780TIP3 H1 7963 1.332 0.886 1.268 0.9690 -0.5462 0.7265 +17780TIP3 H2 7964 1.321 0.998 1.368 -0.4730 -0.5605 0.6071 +17781TIP3 OH2 7965 9.034 9.450 2.054 0.5130 0.3825 0.4248 +17781TIP3 H1 7966 8.975 9.395 2.105 0.1346 0.2799 -0.1191 +17781TIP3 H2 7967 8.980 9.484 1.983 0.6929 1.6043 0.8487 +17782TIP3 OH2 7968 5.372 9.285 20.114 -0.0704 -0.4098 -0.0217 +17782TIP3 H1 7969 5.317 9.238 20.177 0.5244 -0.7342 0.2702 +17782TIP3 H2 7970 5.443 9.224 20.095 0.4093 0.1567 -0.0696 +17783TIP3 OH2 7971 0.251 3.456 19.445 -0.1487 0.1058 0.0323 +17783TIP3 H1 7972 0.291 3.477 19.360 0.3616 0.8802 0.4471 +17783TIP3 H2 7973 0.296 3.377 19.473 -1.4382 -1.0965 -1.1286 +17784TIP3 OH2 7974 11.601 1.415 22.403 -0.2270 0.1776 0.4805 +17784TIP3 H1 7975 11.601 1.321 22.415 1.7667 -0.0998 -1.1034 +17784TIP3 H2 7976 11.512 1.443 22.423 -1.6721 -2.4205 -1.8373 +17785TIP3 OH2 7977 5.266 1.945 2.553 -0.2833 0.0014 0.5761 +17785TIP3 H1 7978 5.206 1.935 2.626 0.2698 -3.4350 0.7158 +17785TIP3 H2 7979 5.235 1.882 2.487 0.4215 1.5370 -1.3271 +17786TIP3 OH2 7980 6.208 10.604 19.638 0.2507 -0.2672 -0.2175 +17786TIP3 H1 7981 6.162 10.674 19.685 1.4354 -0.1311 0.7977 +17786TIP3 H2 7982 6.294 10.640 19.617 0.4919 -1.0511 -0.6511 +17787TIP3 OH2 7983 2.981 0.184 19.191 0.0768 -0.3759 -0.5141 +17787TIP3 H1 7984 3.059 0.225 19.228 -2.0975 2.9632 0.7985 +17787TIP3 H2 7985 2.957 0.116 19.254 1.8569 -1.4961 -0.9726 +17788TIP3 OH2 7986 7.845 10.487 4.052 0.0563 0.7576 -0.1696 +17788TIP3 H1 7987 7.793 10.415 4.088 0.0456 1.4506 1.2839 +17788TIP3 H2 7988 7.927 10.483 4.101 0.3549 1.2679 -0.6233 +17789TIP3 OH2 7989 2.469 6.625 21.001 -0.2768 -0.2167 -0.6910 +17789TIP3 H1 7990 2.379 6.605 20.973 -1.1527 1.9508 0.3683 +17789TIP3 H2 7991 2.476 6.585 21.087 -0.3494 -0.0597 -0.6139 +17790TIP3 OH2 7992 10.223 0.184 1.009 1.1081 0.3345 -0.7083 +17790TIP3 H1 7993 10.300 0.238 0.993 1.3078 0.3660 0.2845 +17790TIP3 H2 7994 10.190 0.214 1.094 0.0730 0.2379 -1.0506 +17791TIP3 OH2 7995 7.457 7.575 22.257 -0.0995 0.5483 0.2775 +17791TIP3 H1 7996 7.474 7.520 22.333 1.8708 0.1157 -0.4139 +17791TIP3 H2 7997 7.383 7.534 22.213 0.4092 -0.7028 0.5676 +17792TIP3 OH2 7998 6.007 5.168 1.699 -0.2270 -0.0862 -0.2942 +17792TIP3 H1 7999 5.995 5.079 1.665 -1.1087 -0.4122 0.8202 +17792TIP3 H2 8000 6.088 5.198 1.658 0.8318 -1.8996 0.3592 +17793TIP3 OH2 8001 0.404 5.683 22.105 0.2268 -0.0825 0.5110 +17793TIP3 H1 8002 0.349 5.664 22.029 2.2422 -2.1012 -0.5729 +17793TIP3 H2 8003 0.438 5.771 22.089 -1.1050 0.4023 0.2403 +17794TIP3 OH2 8004 2.475 6.257 2.371 0.1547 0.2148 -0.0498 +17794TIP3 H1 8005 2.472 6.266 2.275 -1.8588 0.4165 -0.0133 +17794TIP3 H2 8006 2.401 6.199 2.391 1.1522 -0.6275 1.3250 +17795TIP3 OH2 8007 10.173 5.005 20.354 0.2445 -0.3098 0.1726 +17795TIP3 H1 8008 10.177 5.055 20.435 -0.3358 0.2855 -0.1499 +17795TIP3 H2 8009 10.179 4.914 20.381 -0.3789 -0.1382 0.9222 +17796TIP3 OH2 8010 0.613 6.011 0.209 -0.6714 0.1438 0.4927 +17796TIP3 H1 8011 0.679 5.968 0.154 -1.0829 -0.3443 0.3717 +17796TIP3 H2 8012 0.615 5.963 0.292 -1.5668 -0.5294 0.1424 +17797TIP3 OH2 8013 9.637 11.001 2.617 -0.2356 -0.9028 0.1389 +17797TIP3 H1 8014 9.645 11.089 2.652 -2.4312 -1.0944 1.2912 +17797TIP3 H2 8015 9.672 11.007 2.528 3.5562 0.0972 1.5174 +17798TIP3 OH2 8016 9.110 7.996 1.876 0.4178 0.2047 -0.3052 +17798TIP3 H1 8017 9.152 8.074 1.839 0.9449 0.8820 1.6214 +17798TIP3 H2 8018 9.148 7.987 1.963 -2.0684 -0.2458 0.8133 +17799TIP3 OH2 8019 2.435 6.075 21.456 -0.2541 0.2357 -0.1049 +17799TIP3 H1 8020 2.415 6.032 21.373 -2.5600 0.9848 -0.0075 +17799TIP3 H2 8021 2.402 6.164 21.446 -1.5301 0.0760 1.9107 +17800TIP3 OH2 8022 4.033 1.703 22.149 0.1288 -0.3496 0.0233 +17800TIP3 H1 8023 4.045 1.630 22.210 -2.2742 -1.5899 -0.8719 +17800TIP3 H2 8024 4.111 1.701 22.093 0.8067 -1.2594 0.9623 +17801TIP3 OH2 8025 11.249 4.339 21.799 0.5421 0.2144 -0.1152 +17801TIP3 H1 8026 11.306 4.416 21.804 1.8648 -0.6109 -1.5464 +17801TIP3 H2 8027 11.286 4.279 21.863 0.1253 0.3852 0.2882 +17802TIP3 OH2 8028 11.037 8.019 22.523 -0.6090 -0.0529 -0.1711 +17802TIP3 H1 8029 11.028 8.044 22.431 0.2665 -0.4964 -0.3942 +17802TIP3 H2 8030 11.046 8.102 22.570 -1.2893 0.1862 -0.4477 +17803TIP3 OH2 8031 10.145 5.024 22.331 -0.2023 -0.2856 -0.4532 +17803TIP3 H1 8032 10.063 5.070 22.313 -0.4392 -0.3152 0.4958 +17803TIP3 H2 8033 10.181 5.068 22.408 1.1839 0.3701 -1.4378 +17804TIP3 OH2 8034 8.930 8.930 2.511 -0.8384 0.2399 -0.0067 +17804TIP3 H1 8035 8.843 8.893 2.529 0.5135 -1.9784 2.7284 +17804TIP3 H2 8036 8.953 8.978 2.590 0.9571 -0.3482 -0.1268 +17805TIP3 OH2 8037 2.199 1.690 18.832 0.4040 0.1442 0.4449 +17805TIP3 H1 8038 2.259 1.616 18.821 -0.3466 -0.1801 -2.5070 +17805TIP3 H2 8039 2.241 1.762 18.785 -0.7787 0.3207 -0.3987 +17806TIP3 OH2 8040 8.088 3.045 3.041 0.4833 -0.1807 0.2658 +17806TIP3 H1 8041 8.004 3.068 3.079 1.0847 0.6710 1.1470 +17806TIP3 H2 8042 8.072 2.964 2.992 -0.2100 -1.6513 2.7821 +17807TIP3 OH2 8043 2.745 4.778 1.449 -0.3368 0.1300 -0.2460 +17807TIP3 H1 8044 2.679 4.749 1.386 0.1295 0.2739 -0.8082 +17807TIP3 H2 8045 2.823 4.726 1.428 0.5917 1.9090 -1.4335 +17808TIP3 OH2 8046 11.518 0.608 2.369 0.5160 0.3075 -0.1541 +17808TIP3 H1 8047 11.588 0.545 2.387 -0.1602 -0.3460 0.2891 +17808TIP3 H2 8048 11.536 0.682 2.427 -0.7416 -1.0951 2.1920 +17809TIP3 OH2 8049 4.523 6.087 22.232 -0.2414 -0.0424 0.0679 +17809TIP3 H1 8050 4.561 6.002 22.211 0.2143 0.5097 -1.4501 +17809TIP3 H2 8051 4.440 6.090 22.184 0.6711 1.1220 -1.5196 +17810TIP3 OH2 8052 6.997 9.812 18.605 -0.0901 -0.6367 0.3233 +17810TIP3 H1 8053 7.061 9.786 18.538 -0.0060 -2.1432 0.9335 +17810TIP3 H2 8054 6.996 9.738 18.666 -2.6310 -0.7909 0.1851 +17811TIP3 OH2 8055 6.617 6.044 2.776 -0.0647 0.3657 -0.0198 +17811TIP3 H1 8056 6.596 6.048 2.683 -0.0101 -1.4606 -0.1503 +17811TIP3 H2 8057 6.699 5.994 2.780 -0.3236 -0.0023 1.0240 +17812TIP3 OH2 8058 10.728 1.100 21.379 0.0211 -0.3207 0.5304 +17812TIP3 H1 8059 10.660 1.067 21.437 -0.3835 -1.4370 -0.5449 +17812TIP3 H2 8060 10.747 1.188 21.412 -2.1919 0.1636 0.6554 +17813TIP3 OH2 8061 0.486 6.981 18.425 -0.3529 -0.3424 0.3802 +17813TIP3 H1 8062 0.456 6.895 18.396 -0.1851 -0.9130 1.8423 +17813TIP3 H2 8063 0.577 6.985 18.397 -0.5451 -0.3602 -0.2719 +17814TIP3 OH2 8064 1.355 4.848 21.853 0.1490 0.8721 0.1129 +17814TIP3 H1 8065 1.412 4.866 21.779 0.3625 -1.3845 -0.3512 +17814TIP3 H2 8066 1.413 4.845 21.929 1.2287 -3.5303 -0.6250 +17815TIP3 OH2 8067 8.291 8.286 2.830 0.6033 0.6755 0.3706 +17815TIP3 H1 8068 8.338 8.339 2.765 3.0547 -0.6386 0.9494 +17815TIP3 H2 8069 8.263 8.208 2.782 2.1689 -0.1652 0.7650 +17816TIP3 OH2 8070 6.116 10.376 2.796 0.0651 -0.0628 -0.4178 +17816TIP3 H1 8071 6.022 10.389 2.802 -0.1506 -1.1432 -1.2065 +17816TIP3 H2 8072 6.153 10.445 2.852 -1.2941 -1.6360 2.6821 +17817TIP3 OH2 8073 2.316 1.276 0.463 0.2469 0.5185 0.4812 +17817TIP3 H1 8074 2.365 1.272 0.381 -0.6460 -2.0057 -0.0390 +17817TIP3 H2 8075 2.230 1.311 0.439 0.1794 0.3243 0.4351 +17818TIP3 OH2 8076 0.271 6.364 2.343 -0.1778 0.8747 0.3959 +17818TIP3 H1 8077 0.336 6.294 2.332 -0.7135 0.2886 0.9289 +17818TIP3 H2 8078 0.201 6.324 2.394 -1.6653 1.0491 -1.4082 +17819TIP3 OH2 8079 5.495 0.595 19.637 0.1502 0.5035 -0.3233 +17819TIP3 H1 8080 5.438 0.533 19.591 0.5781 0.8781 -1.3848 +17819TIP3 H2 8081 5.446 0.617 19.717 -0.1199 -0.9871 -0.0451 +17820TIP3 OH2 8082 10.518 7.660 1.297 0.1359 0.2216 0.1195 +17820TIP3 H1 8083 10.519 7.604 1.374 0.7152 1.2955 0.9263 +17820TIP3 H2 8084 10.579 7.730 1.318 -1.2005 1.6252 -0.4956 +17821TIP3 OH2 8085 5.682 10.046 19.968 0.1710 -0.0912 -0.0445 +17821TIP3 H1 8086 5.769 10.088 19.970 -0.6924 1.8720 -0.7565 +17821TIP3 H2 8087 5.630 10.097 20.031 -0.7131 -0.6747 -0.2892 +17822TIP3 OH2 8088 9.681 5.888 2.991 -0.3617 0.3715 0.3031 +17822TIP3 H1 8089 9.684 5.861 3.083 0.1886 -2.0465 -0.3440 +17822TIP3 H2 8090 9.588 5.905 2.975 -0.3707 1.5457 1.4690 +17823TIP3 OH2 8091 1.977 5.239 21.730 0.2838 0.6096 -0.0413 +17823TIP3 H1 8092 1.913 5.290 21.679 0.4467 1.7868 0.8779 +17823TIP3 H2 8093 1.939 5.233 21.817 -0.2493 -1.8596 -0.3709 +17824TIP3 OH2 8094 8.223 7.049 3.217 0.2123 0.5267 0.5892 +17824TIP3 H1 8095 8.177 7.132 3.220 -2.1171 -0.7163 1.8589 +17824TIP3 H2 8096 8.224 7.026 3.124 -0.6130 1.2011 0.4007 +17825TIP3 OH2 8097 8.348 1.740 18.889 0.0700 -0.5041 0.2812 +17825TIP3 H1 8098 8.299 1.772 18.813 -1.2297 0.2235 1.3914 +17825TIP3 H2 8099 8.437 1.728 18.856 -0.2107 0.8216 -1.0860 +17826TIP3 OH2 8100 8.584 3.686 21.110 0.3704 -0.0103 -0.0038 +17826TIP3 H1 8101 8.552 3.759 21.057 2.1617 1.1476 0.4126 +17826TIP3 H2 8102 8.507 3.658 21.160 -0.2347 2.0964 0.3752 +17827TIP3 OH2 8103 7.961 8.444 2.161 -0.9493 0.5166 0.7808 +17827TIP3 H1 8104 8.025 8.373 2.147 -2.2755 -0.8084 1.2116 +17827TIP3 H2 8105 7.988 8.512 2.099 -1.0667 -1.3621 -1.5043 +17828TIP3 OH2 8106 0.856 4.403 20.291 -0.2212 -0.0793 0.3623 +17828TIP3 H1 8107 0.901 4.388 20.374 -0.0439 0.2024 0.3191 +17828TIP3 H2 8108 0.775 4.352 20.298 0.0436 -0.4818 0.4916 +17829TIP3 OH2 8109 5.154 3.339 3.774 -0.1633 -0.1171 0.9427 +17829TIP3 H1 8110 5.151 3.244 3.765 -0.7249 -0.0018 -0.3383 +17829TIP3 H2 8111 5.247 3.361 3.780 -0.0439 -0.7561 1.5450 +17830TIP3 OH2 8112 8.374 5.848 19.475 -0.1993 0.2285 0.5165 +17830TIP3 H1 8113 8.440 5.784 19.503 -1.4645 -2.0925 -1.4142 +17830TIP3 H2 8114 8.420 5.932 19.477 1.0040 -0.2169 5.1710 +17831TIP3 OH2 8115 5.242 4.230 20.181 -0.0632 0.1126 -0.1651 +17831TIP3 H1 8116 5.254 4.139 20.154 -2.3966 -0.3624 0.1751 +17831TIP3 H2 8117 5.199 4.224 20.267 0.4524 1.5432 0.2211 +17832TIP3 OH2 8118 8.738 11.393 0.016 0.4565 -0.4256 -0.2930 +17832TIP3 H1 8119 8.834 11.396 0.025 0.5369 0.1454 -1.1367 +17832TIP3 H2 8120 8.718 11.300 0.009 1.2079 -0.5110 -2.1765 +17833TIP3 OH2 8121 2.296 4.002 2.919 -0.6919 0.5122 0.1345 +17833TIP3 H1 8122 2.278 4.087 2.880 -0.3197 -0.0923 -1.4487 +17833TIP3 H2 8123 2.222 3.986 2.977 -2.4261 0.5587 -1.9204 +17834TIP3 OH2 8124 8.420 8.012 20.632 0.0907 0.0386 0.3232 +17834TIP3 H1 8125 8.337 8.049 20.664 -0.7766 -1.9362 0.5404 +17834TIP3 H2 8126 8.439 8.060 20.552 -2.2766 -0.6250 -0.7428 +17835TIP3 OH2 8127 1.477 8.765 21.559 -0.1525 0.2021 -0.3301 +17835TIP3 H1 8128 1.564 8.744 21.591 0.2110 0.4927 -1.1043 +17835TIP3 H2 8129 1.473 8.861 21.560 -0.5721 0.1870 -0.0161 +17836TIP3 OH2 8130 0.997 2.231 19.757 -0.0335 -0.4931 -0.2742 +17836TIP3 H1 8131 0.986 2.137 19.741 2.8004 -0.5343 -2.9179 +17836TIP3 H2 8132 1.003 2.239 19.852 -0.6049 -2.9343 0.0344 +17837TIP3 OH2 8133 1.526 0.846 20.828 0.1408 -0.1478 0.3661 +17837TIP3 H1 8134 1.491 0.903 20.897 0.2796 0.6911 -0.2424 +17837TIP3 H2 8135 1.547 0.764 20.873 -2.7735 -0.7987 0.7617 +17838TIP3 OH2 8136 9.863 8.738 0.286 0.2305 -0.0521 -0.3602 +17838TIP3 H1 8137 9.774 8.722 0.317 -0.1029 1.1585 -0.6201 +17838TIP3 H2 8138 9.857 8.734 0.191 -0.4735 3.8977 -0.6527 +17839TIP3 OH2 8139 2.719 3.506 0.806 -0.0428 0.3138 -0.0900 +17839TIP3 H1 8140 2.743 3.567 0.736 -1.4975 0.3648 -0.5743 +17839TIP3 H2 8141 2.743 3.551 0.887 -1.2011 1.5993 -0.4279 +17840TIP3 OH2 8142 8.608 1.635 1.673 -0.1469 -0.5963 -0.0240 +17840TIP3 H1 8143 8.615 1.542 1.650 -1.1471 -0.6942 0.0242 +17840TIP3 H2 8144 8.688 1.674 1.637 0.0041 -1.3724 -0.5685 +17841TIP3 OH2 8145 11.193 4.354 2.498 0.0732 -0.0201 -0.2014 +17841TIP3 H1 8146 11.215 4.391 2.413 -1.0477 0.1559 -0.4337 +17841TIP3 H2 8147 11.277 4.324 2.534 0.8087 1.4307 -0.6238 +17842TIP3 OH2 8148 4.505 8.302 21.512 0.5589 0.6049 0.0385 +17842TIP3 H1 8149 4.482 8.364 21.581 -0.9533 -0.3377 0.4086 +17842TIP3 H2 8150 4.422 8.264 21.485 1.0278 1.2933 -2.6773 +17843TIP3 OH2 8151 2.566 2.044 21.959 -0.2733 -0.1243 0.4879 +17843TIP3 H1 8152 2.487 2.050 21.906 -0.0653 -0.5469 0.1245 +17843TIP3 H2 8153 2.619 2.119 21.931 -0.1658 -0.3427 0.0882 +17844TIP3 OH2 8154 5.685 8.579 3.233 -0.3538 0.0749 -0.2142 +17844TIP3 H1 8155 5.713 8.489 3.247 0.6389 0.4568 0.4161 +17844TIP3 H2 8156 5.709 8.598 3.142 -2.4619 -0.9157 -1.0409 +17845TIP3 OH2 8157 8.761 7.915 22.262 -0.3498 0.1705 -0.6767 +17845TIP3 H1 8158 8.801 7.884 22.181 -2.6555 1.1428 -2.3011 +17845TIP3 H2 8159 8.772 8.010 22.260 -0.4047 0.2074 0.1861 +17846TIP3 OH2 8160 10.603 5.743 0.584 -0.4195 -0.7636 0.5306 +17846TIP3 H1 8161 10.579 5.651 0.584 1.6940 -1.3778 -0.0316 +17846TIP3 H2 8162 10.683 5.748 0.636 -0.6606 0.8170 0.8217 +17847TIP3 OH2 8163 9.715 6.369 0.114 0.2724 -0.8994 -0.1644 +17847TIP3 H1 8164 9.810 6.360 0.103 0.0743 -1.9794 -1.1236 +17847TIP3 H2 8165 9.703 6.375 0.209 1.3310 -0.2667 -0.0501 +17848TIP3 OH2 8166 9.685 1.638 0.815 0.3432 -0.0961 0.1333 +17848TIP3 H1 8167 9.705 1.655 0.907 -0.1107 0.2155 0.1826 +17848TIP3 H2 8168 9.753 1.684 0.767 -0.6758 1.6773 0.2751 +17849TIP3 OH2 8169 11.449 6.626 3.324 0.2841 0.1981 -0.6642 +17849TIP3 H1 8170 11.533 6.629 3.277 1.2139 -2.9086 0.5537 +17849TIP3 H2 8171 11.473 6.617 3.416 -1.3638 -0.8057 -0.2840 +17850TIP3 OH2 8172 11.175 11.480 0.781 -0.4241 0.8737 -0.2132 +17850TIP3 H1 8173 11.221 11.431 0.850 0.7946 1.6854 -0.4031 +17850TIP3 H2 8174 11.092 11.435 0.771 1.1164 -2.0108 -1.3155 +17851TIP3 OH2 8175 6.006 7.538 20.985 -0.0777 0.1384 0.4014 +17851TIP3 H1 8176 6.031 7.450 20.957 -1.1257 -0.0246 -0.0618 +17851TIP3 H2 8177 6.083 7.571 21.031 0.5823 -0.7507 -0.0343 +17852TIP3 OH2 8178 2.517 0.105 1.915 -0.0203 -0.0766 -0.1911 +17852TIP3 H1 8179 2.471 0.186 1.936 -1.5420 -1.0711 0.4906 +17852TIP3 H2 8180 2.608 0.122 1.938 -0.4312 1.2061 0.5940 +17853TIP3 OH2 8181 2.631 11.077 19.233 0.1319 -0.4251 -0.1289 +17853TIP3 H1 8182 2.583 10.995 19.225 0.8394 -0.8862 0.1881 +17853TIP3 H2 8183 2.675 11.088 19.148 -0.8962 0.2443 -0.5895 +17854TIP3 OH2 8184 8.526 1.018 20.049 -0.1928 0.3904 -0.1762 +17854TIP3 H1 8185 8.503 1.003 20.141 0.1930 0.9375 0.0164 +17854TIP3 H2 8186 8.512 0.934 20.007 0.2650 -0.0553 0.5273 +17855TIP3 OH2 8187 2.823 5.532 1.277 0.4272 0.6452 0.0663 +17855TIP3 H1 8188 2.743 5.567 1.237 1.2257 1.1833 -1.0863 +17855TIP3 H2 8189 2.796 5.508 1.366 -1.6037 -1.3707 -0.9964 +17856TIP3 OH2 8190 8.483 0.176 1.059 -0.1566 -0.7743 0.1800 +17856TIP3 H1 8191 8.537 0.098 1.072 -0.9503 -1.1895 1.0963 +17856TIP3 H2 8192 8.516 0.215 0.978 0.1490 -2.1479 -0.3832 +17857TIP3 OH2 8193 6.001 5.245 2.284 0.3202 0.3533 -0.0646 +17857TIP3 H1 8194 6.016 5.340 2.279 0.5512 0.3421 0.4310 +17857TIP3 H2 8195 5.956 5.225 2.202 -1.0201 1.1302 0.4390 +17858TIP3 OH2 8196 4.633 8.268 0.909 -0.4695 -0.4630 -0.2018 +17858TIP3 H1 8197 4.621 8.204 0.979 0.3552 0.1331 0.5056 +17858TIP3 H2 8198 4.645 8.215 0.830 -1.6314 -1.1361 0.0564 +17859TIP3 OH2 8199 3.262 3.931 20.048 -0.2497 -0.1252 -0.2549 +17859TIP3 H1 8200 3.357 3.927 20.032 0.2209 0.9495 1.8972 +17859TIP3 H2 8201 3.232 4.005 19.995 0.9074 2.1565 2.0918 +17860TIP3 OH2 8202 10.097 2.680 21.732 0.1239 -0.0096 0.1259 +17860TIP3 H1 8203 10.133 2.720 21.811 -2.5033 0.3602 1.2204 +17860TIP3 H2 8204 10.091 2.587 21.752 2.8394 -0.5429 -1.0822 +17861TIP3 OH2 8205 8.629 10.802 3.196 -0.0332 -0.1758 0.2444 +17861TIP3 H1 8206 8.683 10.862 3.248 -0.3376 -1.9204 2.7766 +17861TIP3 H2 8207 8.685 10.726 3.183 -0.0797 0.0969 -1.8496 +17862TIP3 OH2 8208 8.670 9.208 3.117 -0.4738 -0.1567 0.0547 +17862TIP3 H1 8209 8.656 9.256 3.199 -0.1137 3.0873 -1.6204 +17862TIP3 H2 8210 8.599 9.144 3.115 -2.2721 1.6449 1.5861 +17863TIP3 OH2 8211 0.525 4.971 20.929 0.5089 0.3212 -0.1067 +17863TIP3 H1 8212 0.456 4.994 20.991 0.4033 1.4645 -0.6087 +17863TIP3 H2 8213 0.510 4.879 20.909 2.8918 -1.3492 4.4982 +17864TIP3 OH2 8214 11.274 10.873 21.744 -0.1667 -0.0397 -0.2527 +17864TIP3 H1 8215 11.234 10.903 21.663 -0.4686 -0.1265 -0.1367 +17864TIP3 H2 8216 11.360 10.841 21.718 -0.0404 0.4544 -0.4528 +17865TIP3 OH2 8217 6.193 0.519 1.939 0.0387 0.3536 0.1601 +17865TIP3 H1 8218 6.277 0.475 1.925 0.4483 0.7785 1.1496 +17865TIP3 H2 8219 6.177 0.509 2.033 -0.1344 1.8070 0.3044 +17866TIP3 OH2 8220 2.722 4.238 3.153 0.6208 -0.9092 0.1088 +17866TIP3 H1 8221 2.747 4.195 3.071 0.8015 1.3225 -1.1208 +17866TIP3 H2 8222 2.687 4.323 3.124 -0.9504 -0.7624 2.2771 +17867TIP3 OH2 8223 8.560 8.696 3.682 0.4120 -0.1156 -0.3525 +17867TIP3 H1 8224 8.552 8.649 3.600 1.2991 1.8847 -1.6737 +17867TIP3 H2 8225 8.489 8.761 3.679 -0.0935 -0.5810 0.8952 +17868TIP3 OH2 8226 7.822 4.365 3.295 0.2276 0.5043 0.3043 +17868TIP3 H1 8227 7.863 4.449 3.275 1.3914 0.4138 2.1181 +17868TIP3 H2 8228 7.861 4.304 3.233 0.5599 1.0039 0.0165 +17869TIP3 OH2 8229 0.241 1.091 0.999 -0.3067 -0.1737 0.5879 +17869TIP3 H1 8230 0.193 1.017 0.962 1.4649 0.0409 -2.5214 +17869TIP3 H2 8231 0.214 1.166 0.946 -0.8345 1.1807 2.6207 +17870TIP3 OH2 8232 2.093 6.874 21.245 -0.3312 -0.0884 0.2032 +17870TIP3 H1 8233 2.183 6.879 21.275 -1.2298 0.7295 3.0261 +17870TIP3 H2 8234 2.072 6.780 21.246 0.2648 -0.2225 0.2043 +17871TIP3 OH2 8235 8.249 10.681 20.397 0.8793 -0.2510 -1.0035 +17871TIP3 H1 8236 8.316 10.701 20.332 -0.3131 -0.6664 -2.4055 +17871TIP3 H2 8237 8.298 10.675 20.480 2.3876 0.5604 -1.7866 +17872TIP3 OH2 8238 0.451 6.662 3.635 0.2750 -0.0053 -0.2975 +17872TIP3 H1 8239 0.470 6.708 3.717 0.2635 0.9299 -0.8028 +17872TIP3 H2 8240 0.363 6.626 3.648 -0.2173 1.1334 -0.3109 +17873TIP3 OH2 8241 6.081 2.788 22.348 0.5683 0.5809 0.4110 +17873TIP3 H1 8242 6.049 2.839 22.422 0.4920 -0.3402 1.0290 +17873TIP3 H2 8243 6.163 2.749 22.379 1.0690 1.0073 -0.3430 +17874TIP3 OH2 8244 10.736 8.610 21.854 0.0400 -0.1893 -0.0605 +17874TIP3 H1 8245 10.747 8.577 21.943 -1.0464 0.0711 0.1769 +17874TIP3 H2 8246 10.760 8.703 21.859 1.8346 -0.5779 -0.4661 +17875TIP3 OH2 8247 2.160 8.712 21.254 0.2155 0.5382 0.1398 +17875TIP3 H1 8248 2.193 8.738 21.340 2.6033 -0.8672 -0.2479 +17875TIP3 H2 8249 2.188 8.621 21.245 -2.3280 -0.2180 -1.0807 +17876TIP3 OH2 8250 11.260 9.371 3.424 -0.2560 0.0398 -0.1317 +17876TIP3 H1 8251 11.192 9.355 3.491 -0.5508 0.6042 -0.2927 +17876TIP3 H2 8252 11.334 9.319 3.454 0.2221 1.5828 1.5769 +17877TIP3 OH2 8253 4.000 1.877 2.930 -0.2716 0.0836 0.0864 +17877TIP3 H1 8254 3.973 1.793 2.967 0.7546 -1.9488 -3.3278 +17877TIP3 H2 8255 4.090 1.863 2.903 -0.0117 2.3932 -0.4155 +17878TIP3 OH2 8256 0.276 6.465 22.056 -0.1190 0.6368 0.1935 +17878TIP3 H1 8257 0.278 6.477 22.151 0.5543 1.3975 0.1023 +17878TIP3 H2 8258 0.270 6.554 22.022 -1.2714 0.3135 -0.4635 +17879TIP3 OH2 8259 10.548 2.080 2.205 -0.1805 0.4006 -0.0058 +17879TIP3 H1 8260 10.631 2.088 2.251 -0.8895 0.0704 1.3586 +17879TIP3 H2 8261 10.526 2.170 2.180 0.9660 0.4060 -1.1376 +17880TIP3 OH2 8262 1.350 5.378 19.518 -0.5734 0.4284 -0.0233 +17880TIP3 H1 8263 1.360 5.365 19.612 0.7210 -0.7963 -0.2837 +17880TIP3 H2 8264 1.378 5.469 19.503 -1.6709 0.9276 0.8613 +17881TIP3 OH2 8265 8.822 3.644 2.865 -0.6807 -0.5998 -0.0473 +17881TIP3 H1 8266 8.837 3.560 2.908 -1.6995 -0.8485 -0.1415 +17881TIP3 H2 8267 8.784 3.700 2.933 1.3295 0.2926 0.4274 +17882TIP3 OH2 8268 6.061 2.467 3.378 -0.0007 0.2195 -0.1054 +17882TIP3 H1 8269 6.040 2.556 3.408 -0.1892 0.6309 -1.4047 +17882TIP3 H2 8270 6.070 2.475 3.283 2.5859 -0.6380 -0.0100 +17883TIP3 OH2 8271 10.822 4.434 1.255 0.6196 -0.5473 0.0428 +17883TIP3 H1 8272 10.792 4.424 1.345 0.2894 0.0984 0.0093 +17883TIP3 H2 8273 10.744 4.462 1.206 1.4070 1.9350 0.1017 +17884TIP3 OH2 8274 4.984 10.513 0.061 -0.1184 -0.3337 0.2677 +17884TIP3 H1 8275 4.963 10.428 0.100 -0.3174 -1.2756 -1.7781 +17884TIP3 H2 8276 5.076 10.506 0.036 -0.5777 -0.6245 -1.4531 +17885TIP3 OH2 8277 8.563 9.896 20.782 0.0531 0.1224 0.6135 +17885TIP3 H1 8278 8.547 9.990 20.794 -2.3303 -0.0840 -0.4303 +17885TIP3 H2 8279 8.476 9.856 20.786 0.7521 -1.7704 -1.1116 +17886TIP3 OH2 8280 7.024 2.112 19.785 -0.5474 0.0648 -0.1373 +17886TIP3 H1 8281 6.996 2.026 19.752 2.0653 -0.7060 -0.5515 +17886TIP3 H2 8282 7.045 2.162 19.707 -1.5000 0.9202 0.1337 +17887TIP3 OH2 8283 7.255 3.449 20.680 -0.2312 0.0374 0.0208 +17887TIP3 H1 8284 7.228 3.535 20.648 0.6250 0.6549 0.8849 +17887TIP3 H2 8285 7.254 3.393 20.603 -2.9561 0.2282 -0.1882 +17888TIP3 OH2 8286 10.621 7.578 20.452 -0.3478 -0.8272 0.0038 +17888TIP3 H1 8287 10.541 7.627 20.468 -0.0646 -0.3501 -0.0339 +17888TIP3 H2 8288 10.644 7.598 20.361 -0.7145 -1.7343 -0.3002 +17889TIP3 OH2 8289 2.219 5.203 21.585 -0.4726 -0.6035 0.3197 +17889TIP3 H1 8290 2.269 5.141 21.639 0.0968 0.1809 0.7205 +17889TIP3 H2 8291 2.136 5.213 21.631 0.8548 1.8996 2.5296 +17890TIP3 OH2 8292 1.463 9.487 2.389 0.5568 0.3096 0.5776 +17890TIP3 H1 8293 1.551 9.510 2.421 0.7614 1.2757 -0.6201 +17890TIP3 H2 8294 1.479 9.423 2.320 0.2237 -0.4109 1.1483 +17891TIP3 OH2 8295 2.382 8.100 0.973 -0.2552 -0.5401 0.3992 +17891TIP3 H1 8296 2.406 8.118 0.882 1.0747 -1.3623 0.5547 +17891TIP3 H2 8297 2.382 8.186 1.015 2.0047 -0.3864 0.2330 +17892TIP3 OH2 8298 6.621 4.315 0.464 0.6655 -0.1533 0.0271 +17892TIP3 H1 8299 6.584 4.403 0.455 -0.3304 -0.6420 -0.7931 +17892TIP3 H2 8300 6.688 4.310 0.397 -0.8830 -0.8042 -1.5439 +17893TIP3 OH2 8301 4.525 4.814 22.002 -0.0035 -0.4446 -0.6765 +17893TIP3 H1 8302 4.511 4.721 21.983 -0.9911 -0.6578 0.8486 +17893TIP3 H2 8303 4.551 4.815 22.094 2.3507 0.6449 -1.3018 +17894TIP3 OH2 8304 2.134 10.096 0.029 0.4827 0.4248 -0.6360 +17894TIP3 H1 8305 2.206 10.045 0.067 0.0551 0.2477 -0.0542 +17894TIP3 H2 8306 2.149 10.090 -0.065 -0.3859 -2.0961 -0.7030 +17895TIP3 OH2 8307 7.221 11.243 2.851 0.4548 0.4030 0.2870 +17895TIP3 H1 8308 7.259 11.196 2.777 -0.7285 2.1865 -1.5664 +17895TIP3 H2 8309 7.292 11.248 2.916 0.8508 -3.1826 0.3325 +17896TIP3 OH2 8310 3.156 11.456 20.525 -0.1563 -0.0443 0.4016 +17896TIP3 H1 8311 3.227 11.431 20.466 -0.6978 -0.2915 -0.1589 +17896TIP3 H2 8312 3.195 11.455 20.612 0.7528 0.6683 0.0203 +17897TIP3 OH2 8313 6.223 5.711 3.315 0.0548 -0.1081 -0.5712 +17897TIP3 H1 8314 6.271 5.786 3.279 0.3313 0.1173 0.2532 +17897TIP3 H2 8315 6.292 5.651 3.345 -0.1769 0.0819 0.3506 +17898TIP3 OH2 8316 7.859 7.936 18.876 -0.5869 0.6703 -0.3485 +17898TIP3 H1 8317 7.923 7.947 18.806 -0.4463 -2.4892 -0.8714 +17898TIP3 H2 8318 7.778 7.971 18.839 -0.7066 -1.5854 -2.5359 +17899TIP3 OH2 8319 2.137 3.334 18.532 0.4687 -0.3073 0.4326 +17899TIP3 H1 8320 2.135 3.417 18.578 -2.3100 -0.7213 1.2065 +17899TIP3 H2 8321 2.106 3.355 18.444 0.1064 -0.4652 0.5235 +17900TIP3 OH2 8322 9.446 3.706 19.392 0.1564 -0.5028 -0.1353 +17900TIP3 H1 8323 9.539 3.720 19.376 0.1605 -0.7685 -0.3548 +17900TIP3 H2 8324 9.405 3.717 19.306 -0.1332 0.5603 0.1311 +17901TIP3 OH2 8325 1.431 1.191 22.251 -0.5790 0.0356 -0.6786 +17901TIP3 H1 8326 1.396 1.102 22.241 1.6435 -0.8156 -1.6006 +17901TIP3 H2 8327 1.435 1.205 22.346 0.3885 -1.4572 -0.4683 +17902TIP3 OH2 8328 5.098 7.023 1.476 -0.1090 0.2924 0.2493 +17902TIP3 H1 8329 5.134 7.083 1.541 -0.2962 1.4010 -0.6526 +17902TIP3 H2 8330 5.016 6.992 1.515 -0.0854 0.7343 0.6546 +17903TIP3 OH2 8331 3.566 1.716 0.156 0.1580 0.1313 -0.3822 +17903TIP3 H1 8332 3.629 1.650 0.128 -0.7197 -0.2072 -1.6639 +17903TIP3 H2 8333 3.586 1.731 0.249 0.8199 -1.4329 -0.2394 +17904TIP3 OH2 8334 9.236 3.128 21.042 -0.1587 -0.0002 -0.0171 +17904TIP3 H1 8335 9.162 3.110 20.984 0.9742 -1.6432 -1.0538 +17904TIP3 H2 8336 9.302 3.063 21.017 1.0453 0.3870 1.9450 +17905TIP3 OH2 8337 1.065 5.124 21.095 -0.1098 -0.0972 0.6344 +17905TIP3 H1 8338 0.981 5.157 21.063 -1.6532 -1.6015 2.7851 +17905TIP3 H2 8339 1.080 5.043 21.045 1.5508 1.5254 -1.6831 +17906TIP3 OH2 8340 5.702 5.214 20.897 -0.3935 -0.1953 -0.1761 +17906TIP3 H1 8341 5.662 5.198 20.812 0.2836 0.1896 -0.5741 +17906TIP3 H2 8342 5.793 5.187 20.887 -0.8951 -2.8020 1.2447 +17907TIP3 OH2 8343 10.595 3.971 0.363 -0.4374 0.9249 -0.2375 +17907TIP3 H1 8344 10.613 3.899 0.302 -0.5918 1.3973 -0.8594 +17907TIP3 H2 8345 10.674 3.979 0.415 -0.3968 0.3455 -0.1965 +17908TIP3 OH2 8346 1.493 6.867 0.544 -0.3882 0.1550 0.0250 +17908TIP3 H1 8347 1.491 6.892 0.451 1.2478 -2.7205 -0.9148 +17908TIP3 H2 8348 1.411 6.820 0.557 -0.0371 -0.5845 -0.3684 +17909TIP3 OH2 8349 8.273 9.015 19.361 0.1579 -0.2695 -0.8108 +17909TIP3 H1 8350 8.325 8.998 19.283 -0.7679 -0.7307 -1.3544 +17909TIP3 H2 8351 8.238 8.929 19.385 1.1819 -0.2986 0.6767 +17910TIP3 OH2 8352 8.230 -0.027 20.138 -0.3184 0.2120 -0.1252 +17910TIP3 H1 8353 8.179 0.013 20.208 -0.0477 -0.7134 0.6220 +17910TIP3 H2 8354 8.265 0.047 20.088 -0.0794 0.9073 1.0297 +17911TIP3 OH2 8355 4.433 10.822 21.115 0.3656 -0.2020 -0.1949 +17911TIP3 H1 8356 4.410 10.821 21.208 0.8496 0.3270 -0.0642 +17911TIP3 H2 8357 4.409 10.910 21.085 1.6972 0.1957 -0.1718 +17912TIP3 OH2 8358 3.717 2.283 20.881 -0.3447 0.5816 -0.6651 +17912TIP3 H1 8359 3.705 2.226 20.957 -2.5442 0.8318 -0.7635 +17912TIP3 H2 8360 3.704 2.226 20.806 -2.6490 1.1581 -0.7626 +17913TIP3 OH2 8361 0.703 1.189 0.341 -0.5188 -0.1338 1.0477 +17913TIP3 H1 8362 0.747 1.112 0.376 1.3004 0.9256 1.2233 +17913TIP3 H2 8363 0.748 1.263 0.381 0.4674 1.1038 -2.0875 +17914TIP3 OH2 8364 0.449 7.070 0.522 0.0317 -0.2935 0.1782 +17914TIP3 H1 8365 0.399 7.080 0.441 3.9135 -0.6026 -2.5382 +17914TIP3 H2 8366 0.471 6.977 0.526 -0.7473 -0.4437 2.1129 +17915TIP3 OH2 8367 2.856 6.282 0.789 -0.5215 -0.0384 0.0801 +17915TIP3 H1 8368 2.874 6.376 0.799 0.7640 -0.0056 -2.0103 +17915TIP3 H2 8369 2.882 6.244 0.873 -1.4607 1.4969 1.1132 +17916TIP3 OH2 8370 10.919 5.672 3.599 0.0648 -0.1204 0.0579 +17916TIP3 H1 8371 10.929 5.580 3.575 1.5117 0.1086 -0.3442 +17916TIP3 H2 8372 10.829 5.694 3.575 -0.2734 -1.3977 0.0912 +17917TIP3 OH2 8373 6.701 11.048 21.347 0.1581 -0.4076 -0.0047 +17917TIP3 H1 8374 6.765 11.028 21.279 0.0194 0.3410 -0.3698 +17917TIP3 H2 8375 6.659 10.965 21.367 1.8026 -1.1019 0.8285 +17918TIP3 OH2 8376 7.652 3.116 2.314 -0.2535 0.2835 0.1621 +17918TIP3 H1 8377 7.730 3.062 2.328 0.2154 0.8570 -0.1748 +17918TIP3 H2 8378 7.610 3.078 2.237 -0.8065 -0.5749 0.8620 +17919TIP3 OH2 8379 0.082 11.448 21.949 -0.3449 0.4651 0.2467 +17919TIP3 H1 8380 0.090 11.434 22.044 0.9734 1.1467 0.2691 +17919TIP3 H2 8381 0.060 11.541 21.940 0.4069 0.6184 -0.1248 +17920TIP3 OH2 8382 6.101 0.742 20.969 0.5302 0.4369 0.7119 +17920TIP3 H1 8383 6.075 0.730 21.061 -1.4564 0.0662 0.1709 +17920TIP3 H2 8384 6.065 0.827 20.945 -0.3994 -0.1597 -0.1237 +17921TIP3 OH2 8385 6.911 4.687 2.652 -0.6861 0.0673 -0.3332 +17921TIP3 H1 8386 6.875 4.713 2.737 -2.3868 2.2064 -1.6322 +17921TIP3 H2 8387 6.967 4.612 2.673 1.0558 2.0617 3.0627 +17922TIP3 OH2 8388 5.616 3.082 20.794 0.2474 -0.3242 -0.1931 +17922TIP3 H1 8389 5.611 3.056 20.886 -2.5953 -0.1833 -0.2235 +17922TIP3 H2 8390 5.697 3.133 20.788 0.7221 -0.6990 2.1137 +17923TIP3 OH2 8391 4.443 2.100 21.606 0.0640 -0.5789 -0.1501 +17923TIP3 H1 8392 4.374 2.130 21.546 0.5440 -0.1234 -0.4756 +17923TIP3 H2 8393 4.519 2.153 21.584 0.0168 0.1796 1.4219 +17924TIP3 OH2 8394 5.625 8.903 19.396 0.0244 -0.3129 -0.6084 +17924TIP3 H1 8395 5.597 8.950 19.317 3.0492 0.8488 -1.1069 +17924TIP3 H2 8396 5.585 8.952 19.467 0.5841 1.1750 -1.2721 +17925TIP3 OH2 8397 3.892 2.971 1.696 0.0446 0.0009 0.1283 +17925TIP3 H1 8398 3.937 2.925 1.625 0.6548 -0.5548 0.8690 +17925TIP3 H2 8399 3.844 3.041 1.652 -0.7028 -1.1658 -1.0062 +17926TIP3 OH2 8400 3.524 4.932 2.798 0.0175 -0.1070 -0.3021 +17926TIP3 H1 8401 3.506 4.920 2.704 -0.5315 0.2277 -0.2434 +17926TIP3 H2 8402 3.516 5.026 2.812 0.0463 -0.1616 0.0939 +17927TIP3 OH2 8403 7.010 7.431 2.878 0.0812 0.2512 0.0327 +17927TIP3 H1 8404 7.043 7.388 2.799 0.3700 -1.2815 0.9526 +17927TIP3 H2 8405 7.044 7.521 2.872 -0.0101 0.2124 -1.6235 +17928TIP3 OH2 8406 9.260 2.561 20.477 0.1567 -0.3261 0.1320 +17928TIP3 H1 8407 9.218 2.639 20.442 -0.1619 -0.7963 -0.5739 +17928TIP3 H2 8408 9.228 2.490 20.421 -0.7916 -1.2069 1.7364 +17929TIP3 OH2 8409 1.359 8.669 0.462 -0.2382 -0.1716 0.6119 +17929TIP3 H1 8410 1.446 8.631 0.451 0.9981 2.2536 1.2235 +17929TIP3 H2 8411 1.347 8.725 0.385 -1.1440 -0.2664 0.6698 +17930TIP3 OH2 8412 1.026 9.619 22.022 0.0253 -0.2671 -0.5864 +17930TIP3 H1 8413 0.989 9.624 22.110 0.0334 -0.8129 -0.5433 +17930TIP3 H2 8414 1.121 9.614 22.036 0.0360 -0.1866 -0.6305 +17931TIP3 OH2 8415 6.787 2.579 0.475 -0.0044 0.1348 -0.5616 +17931TIP3 H1 8416 6.864 2.562 0.528 -0.7893 0.2949 0.6789 +17931TIP3 H2 8417 6.714 2.578 0.538 -1.4115 -2.9753 -2.0375 +17932TIP3 OH2 8418 8.541 3.292 20.591 -0.2306 -0.0459 0.5538 +17932TIP3 H1 8419 8.519 3.317 20.501 -1.1187 1.1537 1.0674 +17932TIP3 H2 8420 8.544 3.375 20.638 1.9654 -0.4940 1.3009 +17933TIP3 OH2 8421 0.640 0.718 19.110 -0.6361 0.0757 -0.1140 +17933TIP3 H1 8422 0.666 0.807 19.091 -0.4187 -0.1320 -0.8109 +17933TIP3 H2 8423 0.717 0.678 19.150 -0.6539 0.1283 -0.0264 +17934TIP3 OH2 8424 1.305 4.873 1.370 -0.0721 -0.8127 -0.0026 +17934TIP3 H1 8425 1.232 4.813 1.363 0.3274 -1.1518 -1.6597 +17934TIP3 H2 8426 1.329 4.871 1.463 -2.4525 -0.2995 0.6963 +17935TIP3 OH2 8427 6.684 9.058 20.031 0.0460 -0.1802 0.3601 +17935TIP3 H1 8428 6.736 9.137 20.016 -0.5505 0.4852 1.6777 +17935TIP3 H2 8429 6.749 8.989 20.042 0.5715 -0.1435 -1.9031 +17936TIP3 OH2 8430 8.818 2.744 18.684 -0.1680 0.1413 -0.2694 +17936TIP3 H1 8431 8.783 2.685 18.751 0.7120 -1.4935 -1.1830 +17936TIP3 H2 8432 8.910 2.721 18.678 -0.2465 0.1424 -2.1201 +17937TIP3 OH2 8433 4.049 9.281 2.454 -0.2838 -0.4955 0.0707 +17937TIP3 H1 8434 3.997 9.312 2.381 -2.9281 -0.6850 1.7302 +17937TIP3 H2 8435 4.119 9.229 2.414 -0.5049 0.9187 -2.3325 +17938TIP3 OH2 8436 4.950 1.382 3.756 -0.7834 -0.9960 -0.2478 +17938TIP3 H1 8437 4.947 1.324 3.680 1.7622 0.1543 -1.3399 +17938TIP3 H2 8438 5.024 1.350 3.807 1.3738 1.7670 -1.4066 +17939TIP3 OH2 8439 1.164 3.855 19.081 0.2996 -0.2876 0.7452 +17939TIP3 H1 8440 1.110 3.797 19.134 -1.8689 0.3200 -0.6894 +17939TIP3 H2 8441 1.204 3.798 19.016 -0.6092 -0.4083 0.2815 +17940TIP3 OH2 8442 5.836 1.947 18.570 -0.0934 -0.4017 0.4926 +17940TIP3 H1 8443 5.759 1.949 18.628 0.1917 -1.7480 0.9372 +17940TIP3 H2 8444 5.879 2.031 18.586 -2.3815 1.2019 -1.0739 +17941TIP3 OH2 8445 1.153 4.903 18.674 0.4046 0.1622 0.0440 +17941TIP3 H1 8446 1.092 4.845 18.628 0.2907 -0.9354 1.5114 +17941TIP3 H2 8447 1.232 4.902 18.620 0.2706 -1.0742 -0.1624 +17942TIP3 OH2 8448 9.497 7.941 2.379 -0.1883 0.0354 0.3916 +17942TIP3 H1 8449 9.516 8.034 2.371 -1.0517 0.1879 0.0675 +17942TIP3 H2 8450 9.479 7.912 2.289 0.7613 -0.6053 0.3851 +17943TIP3 OH2 8451 5.214 2.862 0.297 -0.9398 0.5836 0.1053 +17943TIP3 H1 8452 5.232 2.908 0.379 -0.6438 0.9879 -0.1764 +17943TIP3 H2 8453 5.205 2.933 0.232 1.9076 0.2161 -0.8205 +17944TIP3 OH2 8454 2.195 6.593 21.679 0.1067 0.0869 0.2121 +17944TIP3 H1 8455 2.231 6.509 21.709 0.7308 0.2304 -0.1262 +17944TIP3 H2 8456 2.173 6.639 21.759 0.2463 -0.1870 0.4097 +17945TIP3 OH2 8457 7.929 10.788 2.903 -0.1370 0.2150 -0.1129 +17945TIP3 H1 8458 7.870 10.713 2.894 1.1422 -0.6773 -1.6414 +17945TIP3 H2 8459 7.989 10.763 2.973 0.9588 -0.7399 -1.3258 +17946TIP3 OH2 8460 6.723 7.455 0.025 0.2875 0.4220 -0.6080 +17946TIP3 H1 8461 6.724 7.500 0.110 -0.8277 0.7461 -0.7544 +17946TIP3 H2 8462 6.634 7.423 0.016 0.6124 -0.3148 -1.3053 +17947TIP3 OH2 8463 0.360 4.998 21.750 -0.5233 -0.3972 -0.1078 +17947TIP3 H1 8464 0.442 4.974 21.706 -0.9256 -0.4852 -0.8119 +17947TIP3 H2 8465 0.316 4.914 21.765 0.5331 -0.5985 2.3586 +17948TIP3 OH2 8466 5.091 11.005 21.073 1.0692 0.4458 0.5860 +17948TIP3 H1 8467 5.159 10.961 21.123 0.9364 -0.8605 -0.2998 +17948TIP3 H2 8468 5.095 10.963 20.986 1.0295 2.3317 -0.3746 +17949TIP3 OH2 8469 10.013 4.662 1.633 0.3122 0.4007 0.5438 +17949TIP3 H1 8470 10.072 4.700 1.567 -2.4375 3.7927 -0.3151 +17949TIP3 H2 8471 10.049 4.690 1.717 0.3729 1.8559 0.0694 +17950TIP3 OH2 8472 6.609 8.650 3.435 -0.0959 0.5853 -0.1721 +17950TIP3 H1 8473 6.524 8.694 3.438 -1.9486 -2.7691 1.8235 +17950TIP3 H2 8474 6.617 8.619 3.344 -1.1439 0.6988 -0.3121 +17951TIP3 OH2 8475 11.255 1.025 19.732 -0.1382 -0.2616 -0.2085 +17951TIP3 H1 8476 11.234 1.095 19.794 -0.3321 1.2075 -1.8443 +17951TIP3 H2 8477 11.347 1.006 19.748 -0.2294 -0.0333 0.6394 +17952TIP3 OH2 8478 2.140 0.177 18.600 0.5066 0.6370 0.1628 +17952TIP3 H1 8479 2.173 0.091 18.572 -0.5291 0.8207 -1.7768 +17952TIP3 H2 8480 2.078 0.156 18.671 0.1170 -0.2395 -0.4162 +17953TIP3 OH2 8481 4.234 2.255 2.114 -0.4750 0.2281 0.5385 +17953TIP3 H1 8482 4.310 2.210 2.076 -1.1077 -0.1200 -0.3506 +17953TIP3 H2 8483 4.226 2.218 2.201 2.2417 2.4700 1.9102 +17954TIP3 OH2 8484 3.595 0.970 3.362 0.0708 -0.4438 -0.2858 +17954TIP3 H1 8485 3.690 0.981 3.360 0.2086 -1.5274 -0.4762 +17954TIP3 H2 8486 3.562 1.040 3.305 0.7021 0.3003 0.2372 +17955TIP3 OH2 8487 6.710 9.356 2.216 0.6370 0.0669 0.4356 +17955TIP3 H1 8488 6.707 9.368 2.121 -0.4789 0.7102 0.5278 +17955TIP3 H2 8489 6.793 9.312 2.232 1.7968 1.7218 -0.6466 +17956TIP3 OH2 8490 5.182 2.441 20.500 -0.3398 0.5868 -0.1424 +17956TIP3 H1 8491 5.123 2.366 20.505 -0.5830 0.7923 0.1335 +17956TIP3 H2 8492 5.257 2.410 20.450 -1.0083 0.5442 -1.1546 +17957TIP3 OH2 8493 1.189 8.156 2.466 0.0104 0.1738 0.0278 +17957TIP3 H1 8494 1.159 8.208 2.390 0.1680 -0.3257 -0.3808 +17957TIP3 H2 8495 1.199 8.067 2.431 0.8817 0.1085 0.4387 +17958TIP3 OH2 8496 3.909 10.837 0.091 0.0615 0.0274 -0.2733 +17958TIP3 H1 8497 3.918 10.745 0.114 0.1811 0.3101 0.8528 +17958TIP3 H2 8498 3.823 10.863 0.123 1.1442 1.0165 2.0625 +17959TIP3 OH2 8499 9.695 9.506 18.510 0.2313 -0.1859 -0.2005 +17959TIP3 H1 8500 9.749 9.504 18.430 -1.3776 0.0518 -1.3288 +17959TIP3 H2 8501 9.622 9.447 18.491 -0.9220 0.9647 0.5400 +17960TIP3 OH2 8502 6.245 6.734 2.097 0.3230 -0.3147 0.0274 +17960TIP3 H1 8503 6.179 6.803 2.108 0.9294 0.2046 0.5048 +17960TIP3 H2 8504 6.246 6.717 2.003 0.4516 0.6162 -0.1476 +17961TIP3 OH2 8505 9.595 5.708 0.884 -0.3073 0.1412 0.3906 +17961TIP3 H1 8506 9.506 5.727 0.854 -0.4068 0.7996 1.0935 +17961TIP3 H2 8507 9.622 5.787 0.930 1.2422 0.5768 -1.1708 +17962TIP3 OH2 8508 2.988 5.882 3.035 0.1510 0.4119 0.4719 +17962TIP3 H1 8509 3.019 5.792 3.037 -1.6955 -0.3159 -1.0596 +17962TIP3 H2 8510 2.941 5.893 3.118 -0.5393 -0.4133 0.2051 +17963TIP3 OH2 8511 0.377 9.176 20.212 0.6923 0.0207 0.1808 +17963TIP3 H1 8512 0.343 9.087 20.218 0.6498 -0.0428 -0.7430 +17963TIP3 H2 8513 0.392 9.189 20.118 4.1176 -0.2756 0.5705 +17964TIP3 OH2 8514 5.705 4.941 4.418 0.0238 0.8104 0.7668 +17964TIP3 H1 8515 5.793 4.978 4.411 0.5898 -0.3624 1.3737 +17964TIP3 H2 8516 5.719 4.850 4.444 -1.3719 0.5874 0.8277 +17965TIP3 OH2 8517 0.037 5.486 19.994 0.3162 0.4385 -0.7709 +17965TIP3 H1 8518 0.040 5.565 20.048 1.3135 0.6784 -1.1627 +17965TIP3 H2 8519 0.116 5.437 20.018 -0.2706 -0.4260 -0.5644 +17966TIP3 OH2 8520 3.952 2.904 3.151 0.7686 0.8221 -0.4469 +17966TIP3 H1 8521 4.023 2.841 3.142 1.0391 1.0356 0.1400 +17966TIP3 H2 8522 3.874 2.851 3.167 1.2989 0.6633 1.9681 +17967TIP3 OH2 8523 8.187 8.109 1.435 -0.2178 0.3152 0.0700 +17967TIP3 H1 8524 8.130 8.067 1.370 -0.9744 0.1449 0.8236 +17967TIP3 H2 8525 8.133 8.178 1.473 0.5969 1.1514 -0.2544 +17968TIP3 OH2 8526 4.464 4.931 21.669 -0.2582 0.0049 0.1899 +17968TIP3 H1 8527 4.493 5.011 21.712 -0.7128 -0.0807 0.6695 +17968TIP3 H2 8528 4.385 4.956 21.621 -1.0355 -0.3620 1.2137 +17969TIP3 OH2 8529 0.880 4.863 1.373 -0.4053 0.6052 0.3700 +17969TIP3 H1 8530 0.828 4.808 1.432 0.5080 0.7996 1.3762 +17969TIP3 H2 8531 0.970 4.850 1.400 0.1507 -0.0608 -1.6502 +17970TIP3 OH2 8532 0.090 7.334 22.043 0.3811 -0.0929 0.2278 +17970TIP3 H1 8533 0.083 7.279 22.121 1.5996 2.1791 2.0575 +17970TIP3 H2 8534 0.009 7.385 22.043 1.0528 1.0034 0.9364 +17971TIP3 OH2 8535 6.708 2.690 2.562 0.3262 -0.2571 0.0227 +17971TIP3 H1 8536 6.683 2.778 2.591 0.5322 0.4234 -1.7542 +17971TIP3 H2 8537 6.735 2.701 2.471 1.5319 -1.9661 0.1215 +17972TIP3 OH2 8538 7.277 2.032 21.662 0.3101 0.1453 -0.2519 +17972TIP3 H1 8539 7.214 2.066 21.598 -0.5242 -1.3416 -0.2743 +17972TIP3 H2 8540 7.245 2.064 21.747 -0.4918 -0.5811 -0.2654 +17973TIP3 OH2 8541 11.127 4.872 20.386 -0.2288 -0.4581 -0.4447 +17973TIP3 H1 8542 11.050 4.927 20.370 -1.3640 -0.1531 4.5075 +17973TIP3 H2 8543 11.194 4.934 20.417 0.7931 -1.1759 -1.1543 +17974TIP3 OH2 8544 9.600 5.477 1.800 -0.1258 -0.5153 0.0832 +17974TIP3 H1 8545 9.634 5.512 1.717 -1.1830 2.8915 0.9190 +17974TIP3 H2 8546 9.638 5.390 1.806 0.9343 -0.4694 -3.4073 +17975TIP3 OH2 8547 6.839 1.897 1.983 -0.1967 -0.6033 -0.4923 +17975TIP3 H1 8548 6.913 1.850 2.022 -0.2802 -0.9917 -0.7986 +17975TIP3 H2 8549 6.865 1.989 1.986 -0.2342 -0.6162 0.5482 +17976TIP3 OH2 8550 8.379 5.496 2.426 -1.0212 -0.6198 -0.3253 +17976TIP3 H1 8551 8.399 5.454 2.342 0.3872 -1.5321 0.4242 +17976TIP3 H2 8552 8.287 5.520 2.419 -1.0528 -1.0859 -1.9620 +17977TIP3 OH2 8553 9.017 10.989 22.166 0.3547 0.0185 0.1203 +17977TIP3 H1 8554 8.926 11.010 22.188 0.3142 -1.3359 1.4489 +17977TIP3 H2 8555 9.014 10.897 22.140 1.2884 0.1053 -0.3229 +17978TIP3 OH2 8556 11.120 7.693 0.315 -0.3837 -0.1039 0.2164 +17978TIP3 H1 8557 11.116 7.691 0.220 -1.4711 1.6403 0.1775 +17978TIP3 H2 8558 11.055 7.627 0.343 2.1377 -2.9538 -0.1312 +17979TIP3 OH2 8559 11.212 4.410 0.998 0.7285 -0.5225 -0.3006 +17979TIP3 H1 8560 11.266 4.487 1.013 0.4493 -0.5478 0.8808 +17979TIP3 H2 8561 11.251 4.342 1.052 -1.6640 0.0181 2.3284 +17980TIP3 OH2 8562 4.995 7.942 22.483 0.2655 -0.3845 -0.0652 +17980TIP3 H1 8563 4.970 7.924 22.574 2.6082 -1.1699 0.4750 +17980TIP3 H2 8564 5.056 8.015 22.489 0.2696 -0.2901 -1.0468 +17981TIP3 OH2 8565 9.836 5.400 22.050 0.4108 -0.0258 -0.2753 +17981TIP3 H1 8566 9.783 5.380 22.128 0.5479 -0.1984 -0.2252 +17981TIP3 H2 8567 9.784 5.365 21.977 0.0913 0.4978 -0.3044 +17982TIP3 OH2 8568 8.779 2.780 18.425 -0.1296 -0.0533 -0.2457 +17982TIP3 H1 8569 8.873 2.794 18.412 -0.2475 0.6916 -0.3105 +17982TIP3 H2 8570 8.771 2.751 18.516 0.1895 -0.4009 -0.3251 +17983TIP3 OH2 8571 7.408 10.853 21.896 -0.0016 0.0235 0.2957 +17983TIP3 H1 8572 7.424 10.760 21.907 -0.6737 -0.5020 -2.4321 +17983TIP3 H2 8573 7.495 10.893 21.895 0.2681 -0.3979 2.2560 +17984TIP3 OH2 8574 3.052 5.315 20.006 0.1875 -0.3105 0.0459 +17984TIP3 H1 8575 3.145 5.313 20.027 -0.0828 0.4593 1.4334 +17984TIP3 H2 8576 3.031 5.408 19.997 -0.4040 -0.4861 -0.4438 +17985TIP3 OH2 8577 11.527 9.561 2.043 0.1172 -0.7608 0.2741 +17985TIP3 H1 8578 11.451 9.607 2.078 0.2035 -1.0518 0.8408 +17985TIP3 H2 8579 11.567 9.519 2.118 -0.2783 -2.2439 -0.3148 +17986TIP3 OH2 8580 4.592 0.282 20.934 0.1490 -0.0979 0.4689 +17986TIP3 H1 8581 4.668 0.223 20.928 0.1038 0.0269 -2.3906 +17986TIP3 H2 8582 4.625 0.356 20.984 1.4227 -0.7638 0.6789 +17987TIP3 OH2 8583 8.321 6.583 2.583 -0.1137 -0.2701 -0.1824 +17987TIP3 H1 8584 8.357 6.589 2.495 -0.4348 -0.8494 -0.3549 +17987TIP3 H2 8585 8.398 6.587 2.641 -0.0097 1.7496 -0.4047 +17988TIP3 OH2 8586 5.522 8.857 22.112 0.4497 0.5499 -0.7662 +17988TIP3 H1 8587 5.463 8.799 22.063 -1.8617 -0.1229 2.4877 +17988TIP3 H2 8588 5.502 8.945 22.080 -3.7789 0.5882 1.2026 +17989TIP3 OH2 8589 2.409 0.331 2.033 -0.1127 -0.4059 -0.1225 +17989TIP3 H1 8590 2.356 0.310 2.110 -0.6614 1.7859 0.1697 +17989TIP3 H2 8591 2.350 0.381 1.976 0.9113 -0.1601 -0.9954 +17990TIP3 OH2 8592 5.222 8.898 1.186 0.2574 0.3875 -0.5532 +17990TIP3 H1 8593 5.150 8.902 1.123 1.1816 -0.5243 -1.7071 +17990TIP3 H2 8594 5.301 8.905 1.133 1.0838 -1.1379 0.4020 +17991TIP3 OH2 8595 1.560 1.927 1.233 -0.4788 -0.2718 0.5117 +17991TIP3 H1 8596 1.465 1.922 1.220 -0.3207 0.3731 -1.1514 +17991TIP3 H2 8597 1.589 1.836 1.226 -0.7398 -0.2513 -1.3564 +17992TIP3 OH2 8598 0.918 2.917 22.221 0.3253 -0.2764 0.5892 +17992TIP3 H1 8599 0.951 2.956 22.140 1.0411 -0.8611 0.5872 +17992TIP3 H2 8600 0.905 2.825 22.199 0.2200 -0.3758 1.0510 +17993TIP3 OH2 8601 5.802 10.038 1.350 0.8985 0.0132 0.3026 +17993TIP3 H1 8602 5.819 9.945 1.335 -1.4677 -0.2484 -1.1887 +17993TIP3 H2 8603 5.830 10.080 1.269 -1.4667 0.0777 -0.5306 +17994TIP3 OH2 8604 2.346 6.506 2.108 0.2307 0.1153 -0.2637 +17994TIP3 H1 8605 2.310 6.594 2.117 0.2252 0.0844 0.0259 +17994TIP3 H2 8606 2.372 6.500 2.016 0.3349 0.4586 -0.2575 +17995TIP3 OH2 8607 5.605 9.135 1.079 -0.4208 0.0544 0.1937 +17995TIP3 H1 8608 5.524 9.164 1.121 -0.5236 0.1328 -0.0561 +17995TIP3 H2 8609 5.590 9.043 1.060 -0.2243 -0.0814 0.6802 +17996TIP3 OH2 8610 10.593 0.859 2.957 -0.2765 0.3833 0.5279 +17996TIP3 H1 8611 10.650 0.934 2.946 2.2598 -1.6071 -1.0356 +17996TIP3 H2 8612 10.539 0.858 2.877 0.8053 -0.2718 -0.2243 +17997TIP3 OH2 8613 2.370 8.695 3.259 0.0502 0.5586 0.1334 +17997TIP3 H1 8614 2.346 8.778 3.217 -0.4951 0.0689 -0.5635 +17997TIP3 H2 8615 2.286 8.657 3.285 0.2937 0.2081 0.4112 +17998TIP3 OH2 8616 5.894 10.896 2.131 0.2136 -0.2119 0.6618 +17998TIP3 H1 8617 5.834 10.955 2.085 0.7141 -1.1591 -1.3022 +17998TIP3 H2 8618 5.981 10.930 2.110 0.4957 -1.4614 -0.2766 +17999TIP3 OH2 8619 3.994 9.595 19.960 0.2648 -0.2782 -0.3650 +17999TIP3 H1 8620 3.903 9.566 19.961 0.0139 0.4410 -1.1576 +17999TIP3 H2 8621 4.003 9.651 20.037 0.1085 -0.5444 -0.1513 +18000TIP3 OH2 8622 6.305 7.666 0.498 -0.8669 -0.5887 0.6249 +18000TIP3 H1 8623 6.364 7.741 0.509 -2.6486 1.1751 -0.9764 +18000TIP3 H2 8624 6.341 7.617 0.424 -2.1898 1.4412 -1.4915 +18001TIP3 OH2 8625 3.668 10.891 1.414 -0.7811 0.8053 -0.1565 +18001TIP3 H1 8626 3.750 10.909 1.368 -0.1556 0.9120 0.9645 +18001TIP3 H2 8627 3.616 10.841 1.351 1.2753 -1.8601 0.0521 +18002TIP3 OH2 8628 11.282 7.742 2.219 0.1488 -0.1887 -0.1048 +18002TIP3 H1 8629 11.301 7.823 2.172 -0.9613 0.0729 -0.1407 +18002TIP3 H2 8630 11.258 7.770 2.307 -1.2206 -0.3697 -0.3968 +18003TIP3 OH2 8631 1.630 5.368 1.191 -0.5898 -0.9334 -0.1308 +18003TIP3 H1 8632 1.653 5.373 1.284 -1.0775 -0.9094 -0.0053 +18003TIP3 H2 8633 1.686 5.300 1.155 0.7504 0.1642 -0.1777 +18004TIP3 OH2 8634 10.925 10.686 1.082 0.2074 -0.5781 0.3227 +18004TIP3 H1 8635 10.866 10.632 1.028 0.4692 0.4512 -1.0628 +18004TIP3 H2 8636 11.010 10.642 1.076 0.2662 -0.4056 -0.2507 +18005TIP3 OH2 8637 3.888 10.148 2.098 0.0551 -0.3956 -0.2097 +18005TIP3 H1 8638 3.813 10.127 2.043 1.1783 0.7042 -2.2962 +18005TIP3 H2 8639 3.877 10.240 2.121 -0.3572 -0.8172 1.4263 +18006TIP3 OH2 8640 7.450 11.516 2.470 -0.5643 0.0938 0.1770 +18006TIP3 H1 8641 7.395 11.438 2.479 -0.5641 0.3094 2.8924 +18006TIP3 H2 8642 7.537 11.482 2.450 -0.8568 -0.5192 -0.0740 +18007TIP3 OH2 8643 8.749 8.435 20.849 0.3025 -0.4172 -1.1921 +18007TIP3 H1 8644 8.717 8.367 20.790 0.3360 -1.0627 -0.4913 +18007TIP3 H2 8645 8.806 8.489 20.796 0.6114 -1.1929 -1.6681 +18008TIP3 OH2 8646 6.981 10.845 1.449 0.4809 -0.2420 0.0652 +18008TIP3 H1 8647 6.986 10.935 1.479 2.3343 -0.4978 0.6728 +18008TIP3 H2 8648 7.019 10.847 1.361 1.8328 -0.6027 0.6099 +18009TIP3 OH2 8649 6.527 8.437 0.522 1.0899 -0.0976 0.5671 +18009TIP3 H1 8650 6.451 8.383 0.501 -0.2613 1.6632 0.7204 +18009TIP3 H2 8651 6.576 8.444 0.440 0.5273 -0.3943 0.2021 +18010TIP3 OH2 8652 4.588 0.039 20.634 0.0287 -0.1790 0.5836 +18010TIP3 H1 8653 4.560 0.127 20.608 -1.2619 -0.3647 1.2412 +18010TIP3 H2 8654 4.552 -0.018 20.566 0.4136 -0.2502 0.4389 +18011TIP3 OH2 8655 1.009 9.422 0.148 0.1069 0.5748 0.3094 +18011TIP3 H1 8656 1.072 9.472 0.198 0.7287 -0.3790 0.5054 +18011TIP3 H2 8657 0.924 9.453 0.178 0.4749 1.5404 0.3739 +18012TIP3 OH2 8658 8.863 2.370 2.824 -0.0941 -0.1209 0.6505 +18012TIP3 H1 8659 8.782 2.359 2.873 -0.7961 0.8281 -0.2235 +18012TIP3 H2 8660 8.848 2.322 2.742 0.6095 -0.7353 0.8729 +18013TIP3 OH2 8661 7.109 0.435 20.613 0.0000 0.3432 0.1104 +18013TIP3 H1 8662 7.084 0.357 20.663 -0.0997 0.1132 -0.2917 +18013TIP3 H2 8663 7.190 0.465 20.653 1.0436 -1.0356 -0.8721 +18014TIP3 OH2 8664 5.932 5.764 3.046 -0.5478 0.1013 0.2251 +18014TIP3 H1 8665 5.883 5.753 2.965 -0.1634 -0.7962 0.1121 +18014TIP3 H2 8666 6.013 5.807 3.020 -0.9718 0.9792 0.3203 +18015TIP3 OH2 8667 8.669 1.853 0.416 0.0519 -0.2159 0.9402 +18015TIP3 H1 8668 8.619 1.780 0.381 -2.7653 2.2517 -0.6496 +18015TIP3 H2 8669 8.634 1.866 0.504 0.5334 -0.7242 1.2126 +18016TIP3 OH2 8670 1.446 8.174 20.881 -1.1319 -0.2556 -0.1682 +18016TIP3 H1 8671 1.410 8.088 20.904 -3.4564 0.3943 -1.0409 +18016TIP3 H2 8672 1.383 8.236 20.917 0.1167 1.0648 -0.2025 +18017TIP3 OH2 8673 4.164 1.214 0.226 0.5328 0.0120 -0.6320 +18017TIP3 H1 8674 4.141 1.182 0.139 -0.5028 2.0109 -1.1682 +18017TIP3 H2 8675 4.101 1.172 0.285 -0.2996 0.4376 -1.1963 +18018TIP3 OH2 8676 3.026 1.671 21.289 -0.9989 0.0976 -0.0489 +18018TIP3 H1 8677 2.991 1.657 21.201 0.2636 0.7791 -0.6943 +18018TIP3 H2 8678 3.029 1.767 21.298 -2.1824 0.0568 1.2083 +18019TIP3 OH2 8679 0.954 8.251 21.199 -0.7508 0.4836 -0.6304 +18019TIP3 H1 8680 0.893 8.190 21.240 1.1504 -0.2220 1.3659 +18019TIP3 H2 8681 0.970 8.214 21.112 0.8049 -2.3523 0.7225 +18020TIP3 OH2 8682 0.810 5.389 19.797 0.4471 0.0302 0.6919 +18020TIP3 H1 8683 0.832 5.454 19.731 1.4721 -2.1089 -1.2467 +18020TIP3 H2 8684 0.722 5.359 19.773 0.6083 -0.3759 0.5920 +18021TIP3 OH2 8685 9.348 3.482 20.812 -0.3844 -0.3851 -0.4268 +18021TIP3 H1 8686 9.430 3.530 20.806 -1.5567 1.6896 -1.0448 +18021TIP3 H2 8687 9.308 3.514 20.893 -1.4086 0.0816 -1.0974 +18022TIP3 OH2 8688 1.225 5.722 21.069 -0.2933 0.0200 0.0492 +18022TIP3 H1 8689 1.195 5.635 21.043 -0.8374 -0.2683 1.5531 +18022TIP3 H2 8690 1.150 5.780 21.050 -0.3958 -0.0520 0.2360 +18023TIP3 OH2 8691 10.166 3.833 20.656 0.6157 -0.2932 0.4967 +18023TIP3 H1 8692 10.078 3.833 20.619 0.8695 -2.0159 -0.1825 +18023TIP3 H2 8693 10.210 3.760 20.614 1.9468 -0.3127 1.8449 +18024TIP3 OH2 8694 5.667 4.133 1.992 0.5431 0.4948 -0.5255 +18024TIP3 H1 8695 5.598 4.124 2.057 -1.0397 2.0496 -1.8761 +18024TIP3 H2 8696 5.668 4.049 1.945 -0.2896 0.3750 -0.3389 +18025TIP3 OH2 8697 7.161 4.252 21.966 0.5147 0.0008 0.4149 +18025TIP3 H1 8698 7.140 4.178 22.023 -0.0381 -1.3776 -1.4809 +18025TIP3 H2 8699 7.076 4.287 21.940 0.6694 -0.7117 -1.1613 +18026TIP3 OH2 8700 9.863 9.972 1.420 -0.1983 1.1528 0.0014 +18026TIP3 H1 8701 9.768 9.978 1.434 0.1053 0.8877 2.6911 +18026TIP3 H2 8702 9.873 9.906 1.351 -1.9425 0.3935 0.4166 +18027TIP3 OH2 8703 11.103 10.518 3.432 0.0150 0.0371 0.1631 +18027TIP3 H1 8704 11.115 10.613 3.427 -1.1602 0.2718 1.3146 +18027TIP3 H2 8705 11.134 10.494 3.519 -0.4904 -0.5032 0.2047 +18028TIP3 OH2 8706 8.688 10.199 20.653 -0.3465 0.1948 0.2564 +18028TIP3 H1 8707 8.651 10.124 20.608 -0.7560 1.2393 -1.2322 +18028TIP3 H2 8708 8.644 10.201 20.738 -1.6256 -0.2482 -0.3673 +18029TIP3 OH2 8709 7.047 2.461 0.900 0.2308 -0.1189 -0.0078 +18029TIP3 H1 8710 7.057 2.378 0.946 -1.8520 0.0694 0.9098 +18029TIP3 H2 8711 7.107 2.520 0.945 0.8863 -0.8352 0.0817 +18030TIP3 OH2 8712 0.201 5.076 19.273 0.1113 -0.4877 0.2519 +18030TIP3 H1 8713 0.236 5.055 19.360 0.2869 -0.0070 0.3024 +18030TIP3 H2 8714 0.126 5.018 19.263 -1.4182 1.0774 1.7428 +18031TIP3 OH2 8715 1.067 8.245 2.090 0.1779 -0.7910 0.2497 +18031TIP3 H1 8716 1.130 8.303 2.133 1.0211 -1.0581 -0.5708 +18031TIP3 H2 8717 1.091 8.157 2.121 -0.4051 -0.8141 0.6571 +18032TIP3 OH2 8718 10.338 2.399 19.810 -0.3165 0.5349 -0.0631 +18032TIP3 H1 8719 10.247 2.430 19.807 -0.4677 0.0389 -1.1112 +18032TIP3 H2 8720 10.373 2.419 19.723 0.2458 -0.2289 -0.0230 +18033TIP3 OH2 8721 6.161 5.703 21.787 0.3316 0.2528 -0.2609 +18033TIP3 H1 8722 6.250 5.727 21.813 0.5442 -0.2575 -0.4982 +18033TIP3 H2 8723 6.150 5.613 21.820 0.3776 -0.1654 -1.3593 +18034TIP3 OH2 8724 10.456 10.784 21.169 -0.3246 -0.0335 0.2880 +18034TIP3 H1 8725 10.413 10.699 21.159 1.9454 -1.1266 -1.1982 +18034TIP3 H2 8726 10.490 10.782 21.259 1.4401 -1.6733 -0.3389 +18035TIP3 OH2 8727 4.439 8.045 1.396 0.1232 -0.8504 -0.1667 +18035TIP3 H1 8728 4.368 8.093 1.353 1.0278 0.6908 -0.0149 +18035TIP3 H2 8729 4.405 7.957 1.407 -1.7058 -0.1953 -0.2527 +18036TIP3 OH2 8730 7.051 3.384 1.806 0.4766 -0.6896 0.5606 +18036TIP3 H1 8731 7.062 3.402 1.713 0.9857 -0.3095 0.6876 +18036TIP3 H2 8732 6.960 3.356 1.815 -1.2106 3.9109 0.6096 +18037TIP3 OH2 8733 3.397 8.698 0.769 0.5409 0.0572 -0.3280 +18037TIP3 H1 8734 3.390 8.771 0.831 0.6463 1.1688 -1.5742 +18037TIP3 H2 8735 3.320 8.707 0.713 1.5928 0.4724 -1.7685 +18038TIP3 OH2 8736 4.356 8.742 2.409 0.0455 -0.4009 0.0308 +18038TIP3 H1 8737 4.450 8.725 2.414 -0.0568 -1.5223 -1.3416 +18038TIP3 H2 8738 4.323 8.716 2.495 1.0800 0.8221 0.8410 +18039TIP3 OH2 8739 6.533 11.522 22.337 0.4545 0.3249 -0.1978 +18039TIP3 H1 8740 6.476 11.448 22.356 -0.3665 0.5940 -1.4784 +18039TIP3 H2 8741 6.621 11.485 22.338 0.1966 -0.3097 0.8202 +18040TIP3 OH2 8742 0.249 5.452 1.140 -0.0022 0.1306 0.2358 +18040TIP3 H1 8743 0.240 5.545 1.118 3.4477 0.6022 0.2956 +18040TIP3 H2 8744 0.232 5.406 1.058 -1.9077 0.7356 0.2422 +18041TIP3 OH2 8745 8.856 7.920 20.801 -0.1290 -1.0013 -0.2120 +18041TIP3 H1 8746 8.910 7.960 20.869 -0.6367 -0.4970 -0.0929 +18041TIP3 H2 8747 8.863 7.980 20.727 -2.0182 0.1024 0.4391 +18042TIP3 OH2 8748 4.020 2.116 2.528 0.4647 -0.2114 -0.7123 +18042TIP3 H1 8749 3.949 2.112 2.464 -0.5616 -3.0721 0.4419 +18042TIP3 H2 8750 3.984 2.161 2.603 0.2968 -0.4919 -0.6235 +18043TIP3 OH2 8751 1.959 4.684 3.166 -0.1524 0.3085 0.0217 +18043TIP3 H1 8752 1.949 4.777 3.187 -0.8103 0.4884 -1.0031 +18043TIP3 H2 8753 1.878 4.644 3.200 -1.8193 0.7936 -3.0080 +18044TIP3 OH2 8754 8.623 8.660 20.910 0.5870 0.3949 -0.1249 +18044TIP3 H1 8755 8.662 8.725 20.852 1.8098 0.1005 0.3318 +18044TIP3 H2 8756 8.675 8.581 20.895 -1.8091 -0.9883 -1.7849 +18045TIP3 OH2 8757 2.131 10.663 21.624 -0.1256 0.0698 -0.3970 +18045TIP3 H1 8758 2.066 10.734 21.622 -1.1753 -0.8140 1.1288 +18045TIP3 H2 8759 2.206 10.702 21.668 -0.7356 0.2374 0.5345 +18046TIP3 OH2 8760 11.021 5.243 19.484 -0.3806 0.1330 0.3701 +18046TIP3 H1 8761 11.029 5.245 19.389 -1.3462 -0.8251 0.2557 +18046TIP3 H2 8762 10.938 5.287 19.502 0.3757 1.4115 0.8730 +18047TIP3 OH2 8763 8.346 8.177 1.627 0.0039 0.9477 0.0223 +18047TIP3 H1 8764 8.306 8.117 1.564 1.5614 0.6755 -0.7678 +18047TIP3 H2 8765 8.274 8.231 1.657 -1.0399 0.1662 -0.9600 +18048TIP3 OH2 8766 1.560 8.416 22.036 0.2183 -0.1070 -0.2562 +18048TIP3 H1 8767 1.475 8.449 22.063 0.8894 1.6568 -0.2175 +18048TIP3 H2 8768 1.552 8.402 21.942 -0.1735 -0.1451 -0.2165 +18049TIP3 OH2 8769 0.684 7.682 1.056 -0.4116 -0.4906 -0.3624 +18049TIP3 H1 8770 0.661 7.621 0.986 -0.8472 -2.4502 1.4049 +18049TIP3 H2 8771 0.746 7.634 1.111 0.1498 1.1019 0.4788 +18050TIP3 OH2 8772 7.466 10.744 18.660 0.3320 0.0260 -0.3295 +18050TIP3 H1 8773 7.532 10.762 18.727 0.6491 0.3552 -0.7244 +18050TIP3 H2 8774 7.384 10.775 18.698 0.8951 2.6727 -1.0973 +18051TIP3 OH2 8775 0.760 7.204 0.628 0.0800 -0.0046 0.2830 +18051TIP3 H1 8776 0.795 7.293 0.628 1.8696 -0.6429 -1.4073 +18051TIP3 H2 8777 0.808 7.159 0.559 1.2845 -3.0724 2.8722 +18052TIP3 OH2 8778 3.381 5.400 2.891 -0.7337 0.6104 -0.3470 +18052TIP3 H1 8779 3.313 5.373 2.953 -0.1366 1.6435 0.8013 +18052TIP3 H2 8780 3.380 5.495 2.894 0.7331 0.6478 -0.3375 +18053TIP3 OH2 8781 0.736 9.657 21.367 -0.3714 -0.6551 0.4149 +18053TIP3 H1 8782 0.816 9.612 21.397 -0.4257 -0.6038 0.6428 +18053TIP3 H2 8783 0.699 9.694 21.447 0.5555 1.2531 0.0028 +18054TIP3 OH2 8784 2.582 10.123 22.354 0.1748 -0.3317 0.1725 +18054TIP3 H1 8785 2.578 10.051 22.416 0.7790 0.2742 0.9235 +18054TIP3 H2 8786 2.500 10.116 22.305 0.5086 -1.9241 -0.2364 +18055TIP3 OH2 8787 4.057 10.903 19.257 -0.0486 -0.3038 0.1490 +18055TIP3 H1 8788 4.119 10.967 19.292 -0.4391 0.0086 0.2724 +18055TIP3 H2 8789 4.044 10.929 19.166 1.6961 -1.6706 -0.5518 +18056TIP3 OH2 8790 2.949 2.948 2.588 -0.3729 0.4033 0.0229 +18056TIP3 H1 8791 2.984 2.869 2.546 -0.6426 1.0584 -1.4783 +18056TIP3 H2 8792 2.854 2.937 2.585 -0.3994 0.5597 0.2665 +18057TIP3 OH2 8793 4.033 10.665 0.630 -1.4480 0.5980 0.3621 +18057TIP3 H1 8794 4.020 10.636 0.721 -0.2317 1.2114 0.7496 +18057TIP3 H2 8795 4.097 10.735 0.636 0.5192 -0.9540 -1.1943 +18058TIP3 OH2 8796 11.023 6.759 21.711 -0.1921 0.0552 0.2493 +18058TIP3 H1 8797 11.080 6.771 21.636 -1.3920 2.7063 -0.3637 +18058TIP3 H2 8798 11.032 6.841 21.761 -3.2001 0.5441 0.2108 +18059TIP3 OH2 8799 11.412 10.320 2.513 0.4327 0.0782 0.0635 +18059TIP3 H1 8800 11.369 10.234 2.519 2.0879 -0.7368 0.7580 +18059TIP3 H2 8801 11.364 10.375 2.575 0.4720 -0.8454 0.9326 +18060TIP3 OH2 8802 8.319 10.029 22.503 -0.0236 0.0593 0.4271 +18060TIP3 H1 8803 8.375 10.087 22.452 0.3189 -0.1015 0.6208 +18060TIP3 H2 8804 8.237 10.078 22.512 0.5678 0.9112 1.3763 +18061TIP3 OH2 8805 8.871 11.179 2.891 -0.5844 -0.4227 -0.2466 +18061TIP3 H1 8806 8.815 11.175 2.813 -0.3017 1.8695 -0.6561 +18061TIP3 H2 8807 8.946 11.232 2.863 -1.5990 2.5396 2.1304 +18062TIP3 OH2 8808 10.513 1.326 21.008 -0.3054 0.1683 0.1089 +18062TIP3 H1 8809 10.607 1.326 21.028 -0.0925 1.4181 -0.8083 +18062TIP3 H2 8810 10.489 1.418 21.002 -1.3409 -0.1300 -0.7704 +18063TIP3 OH2 8811 6.970 5.496 2.243 0.1486 0.6491 0.2228 +18063TIP3 H1 8812 6.925 5.580 2.239 -1.2969 -0.0943 0.2142 +18063TIP3 H2 8813 6.983 5.479 2.336 0.8261 1.0662 0.2097 +18064TIP3 OH2 8814 3.314 6.773 3.176 -0.0893 0.1677 -0.5643 +18064TIP3 H1 8815 3.311 6.762 3.080 -2.2066 -1.6060 -0.3856 +18064TIP3 H2 8816 3.403 6.750 3.200 0.1401 -0.5930 -2.0157 +18065TIP3 OH2 8817 9.948 10.541 19.082 -0.2995 0.2977 -0.7241 +18065TIP3 H1 8818 9.853 10.543 19.090 -0.4710 -2.2547 -1.0961 +18065TIP3 H2 8819 9.974 10.464 19.133 1.4581 0.3373 -1.4791 +18066TIP3 OH2 8820 7.147 9.391 20.117 0.4642 -0.6444 0.2690 +18066TIP3 H1 8821 7.082 9.444 20.162 0.8727 -0.4941 0.6791 +18066TIP3 H2 8822 7.177 9.446 20.044 1.2374 -0.1182 0.9730 +18067TIP3 OH2 8823 1.085 1.489 3.324 0.3914 -0.8128 0.7226 +18067TIP3 H1 8824 1.045 1.442 3.252 -2.2827 -1.1564 2.3018 +18067TIP3 H2 8825 1.132 1.421 3.374 -0.2216 -1.1283 0.8822 +18068TIP3 OH2 8826 0.143 0.749 1.594 0.0334 -0.7678 0.3256 +18068TIP3 H1 8827 0.074 0.813 1.612 0.7859 0.0073 0.5733 +18068TIP3 H2 8828 0.157 0.754 1.499 -1.0752 -1.8183 0.0914 +18069TIP3 OH2 8829 11.367 10.048 0.090 -0.1725 0.2952 0.0886 +18069TIP3 H1 8830 11.421 10.077 0.016 -0.4467 2.0104 0.5242 +18069TIP3 H2 8831 11.290 10.009 0.049 0.6063 -0.6494 -0.5305 +18070TIP3 OH2 8832 2.254 0.151 3.296 0.1940 0.2882 -0.1033 +18070TIP3 H1 8833 2.303 0.205 3.358 -0.1604 1.1219 -0.5260 +18070TIP3 H2 8834 2.170 0.195 3.288 -0.6070 -1.0853 0.5445 +18071TIP3 OH2 8835 6.143 3.405 0.134 0.2319 -0.6131 0.1810 +18071TIP3 H1 8836 6.202 3.331 0.148 -0.3377 -0.6559 2.9718 +18071TIP3 H2 8837 6.146 3.454 0.216 -1.7170 0.7654 -0.4907 +18072TIP3 OH2 8838 4.091 5.621 1.442 -0.0572 0.1262 -0.9612 +18072TIP3 H1 8839 4.118 5.601 1.352 -3.0794 -1.0197 -1.7383 +18072TIP3 H2 8840 3.995 5.613 1.441 -0.1695 -0.5212 2.5189 +18073TIP3 OH2 8841 5.829 9.370 1.232 -0.0926 0.2813 0.5944 +18073TIP3 H1 8842 5.771 9.386 1.158 -0.9298 0.6193 1.3078 +18073TIP3 H2 8843 5.778 9.397 1.309 -0.0701 -2.0955 1.5135 +18074TIP3 OH2 8844 8.934 6.162 21.335 -0.5459 -0.3996 0.1548 +18074TIP3 H1 8845 8.976 6.247 21.339 -0.2918 -0.3894 -1.7698 +18074TIP3 H2 8846 8.978 6.109 21.402 0.0897 0.6278 0.5585 +18075TIP3 OH2 8847 4.513 7.227 21.767 -0.5893 0.3419 -0.2884 +18075TIP3 H1 8848 4.485 7.315 21.793 0.3259 0.9179 -1.1937 +18075TIP3 H2 8849 4.454 7.203 21.695 -0.7779 0.2535 -0.1032 +18076TIP3 OH2 8850 3.812 7.821 22.450 0.3029 -0.2841 0.0025 +18076TIP3 H1 8851 3.738 7.857 22.400 -0.0861 -2.7497 -1.3760 +18076TIP3 H2 8852 3.780 7.818 22.540 -0.4507 0.6550 -0.2028 +18077TIP3 OH2 8853 8.208 7.243 2.029 -0.4378 -0.0731 0.3643 +18077TIP3 H1 8854 8.235 7.157 1.996 -1.2100 -0.9333 1.8605 +18077TIP3 H2 8855 8.180 7.291 1.951 -1.1275 -1.6225 -0.3954 +18078TIP3 OH2 8856 7.119 3.297 2.495 0.3372 0.2502 -0.4881 +18078TIP3 H1 8857 7.191 3.358 2.481 -0.6240 1.5265 -0.1181 +18078TIP3 H2 8858 7.138 3.223 2.438 1.0630 1.3135 -1.6683 +18079TIP3 OH2 8859 0.672 10.341 19.479 -0.5304 0.7265 0.4897 +18079TIP3 H1 8860 0.586 10.320 19.444 0.2495 1.5206 -2.1277 +18079TIP3 H2 8861 0.688 10.431 19.450 1.7553 0.1090 -0.3531 +18080TIP3 OH2 8862 10.140 7.573 2.462 0.2527 0.8752 0.1327 +18080TIP3 H1 8863 10.174 7.552 2.550 -1.1057 0.6463 0.6289 +18080TIP3 H2 8864 10.094 7.494 2.435 2.8309 -0.0691 -1.9661 +18081TIP3 OH2 8865 4.194 6.357 21.788 0.3473 -0.2732 0.5489 +18081TIP3 H1 8866 4.174 6.423 21.722 2.8932 -1.4047 -1.5816 +18081TIP3 H2 8867 4.109 6.319 21.812 -0.7690 0.9931 -1.2065 +18082TIP3 OH2 8868 7.979 8.685 2.036 0.5827 -0.2801 -0.0640 +18082TIP3 H1 8869 8.013 8.623 1.971 -0.1237 -0.1388 -0.5824 +18082TIP3 H2 8870 8.057 8.722 2.077 1.0633 -0.0306 -1.1555 +18083TIP3 OH2 8871 3.396 5.108 22.028 0.8435 0.3374 -0.2078 +18083TIP3 H1 8872 3.375 5.108 22.121 3.0656 -0.4419 0.3590 +18083TIP3 H2 8873 3.328 5.053 21.988 -0.3878 1.0276 0.8481 +18084TIP3 OH2 8874 9.106 2.461 3.284 -0.5195 0.2621 0.0289 +18084TIP3 H1 8875 9.071 2.505 3.362 1.0833 0.6827 0.5670 +18084TIP3 H2 8876 9.046 2.389 3.268 -1.7725 1.1130 0.6990 +18085TIP3 OH2 8877 4.364 4.308 22.037 -0.1275 -0.0821 -0.0975 +18085TIP3 H1 8878 4.427 4.244 22.072 -1.2478 -1.5323 -0.6065 +18085TIP3 H2 8879 4.320 4.261 21.966 -3.3298 0.0014 1.6352 +18086TIP3 OH2 8880 9.507 0.511 21.895 -0.1933 0.6700 -0.2922 +18086TIP3 H1 8881 9.584 0.509 21.952 -0.6821 0.5408 0.3648 +18086TIP3 H2 8882 9.541 0.484 21.809 0.3065 -0.3876 0.2186 +18087TIP3 OH2 8883 2.191 7.513 21.874 0.0995 0.1773 -0.0195 +18087TIP3 H1 8884 2.228 7.527 21.962 -0.0599 1.0697 -0.0863 +18087TIP3 H2 8885 2.107 7.557 21.876 -0.1192 -0.2095 -0.4836 +18088TIP3 OH2 8886 6.072 0.945 2.491 0.1005 0.3640 0.0361 +18088TIP3 H1 8887 6.161 0.971 2.469 -0.2054 1.6599 0.2487 +18088TIP3 H2 8888 6.066 0.853 2.464 1.1411 0.5880 -1.0225 +18089TIP3 OH2 8889 3.951 9.096 1.714 -0.5797 0.0813 -0.5957 +18089TIP3 H1 8890 3.996 9.161 1.659 -1.0696 -0.6878 -1.9427 +18089TIP3 H2 8891 3.892 9.050 1.654 -0.6737 -1.2204 0.4556 +18090TIP3 OH2 8892 5.460 9.903 19.882 -0.4402 -0.0387 -0.1945 +18090TIP3 H1 8893 5.454 9.982 19.829 -0.1128 0.8763 1.0962 +18090TIP3 H2 8894 5.535 9.918 19.940 -0.9953 -0.8449 0.7734 +18091TIP3 OH2 8895 11.082 5.364 21.905 -0.4020 -0.3425 -0.1395 +18091TIP3 H1 8896 11.037 5.311 21.839 -2.4658 0.6844 0.3564 +18091TIP3 H2 8897 11.013 5.417 21.944 1.3716 1.9055 0.1629 +18092TIP3 OH2 8898 6.087 5.215 4.045 -0.1630 -0.0006 -0.6302 +18092TIP3 H1 8899 6.011 5.226 4.102 0.5626 1.2065 0.1643 +18092TIP3 H2 8900 6.160 5.252 4.095 0.5645 0.7919 -2.1868 +18093TIP3 OH2 8901 10.082 6.754 21.686 0.1755 0.4746 0.0366 +18093TIP3 H1 8902 10.154 6.811 21.711 0.5677 -0.4146 1.0130 +18093TIP3 H2 8903 10.025 6.809 21.631 2.0372 0.9450 -1.5257 +18094TIP3 OH2 8904 6.013 9.916 2.907 -0.3288 0.4060 0.1156 +18094TIP3 H1 8905 6.100 9.956 2.912 -0.8037 1.4321 0.4525 +18094TIP3 H2 8906 5.956 9.986 2.876 -0.9847 -0.3526 -0.4366 +18095TIP3 OH2 8907 4.158 3.897 20.716 0.1816 0.1810 0.0484 +18095TIP3 H1 8908 4.179 3.871 20.806 -0.9535 -3.0390 -0.4826 +18095TIP3 H2 8909 4.070 3.934 20.720 -0.6570 -1.6822 0.1214 +18096TIP3 OH2 8910 10.936 5.573 22.275 -0.2441 -0.4453 0.2376 +18096TIP3 H1 8911 10.860 5.617 22.313 -0.5534 -1.7709 1.2506 +18096TIP3 H2 8912 11.010 5.608 22.323 0.2274 2.8517 -2.5181 +18097TIP3 OH2 8913 8.575 2.197 2.047 0.6780 -0.2845 0.1572 +18097TIP3 H1 8914 8.655 2.160 2.084 -0.0626 -0.1543 1.9944 +18097TIP3 H2 8915 8.505 2.140 2.079 -0.1779 0.9135 0.4961 +18098TIP3 OH2 8916 2.431 5.458 21.321 0.0676 -0.2507 0.1089 +18098TIP3 H1 8917 2.336 5.446 21.329 -0.0370 1.1553 1.5266 +18098TIP3 H2 8918 2.465 5.440 21.408 0.9484 0.4701 -0.0692 +18099TIP3 OH2 8919 4.181 5.435 1.248 0.5818 0.2517 0.6019 +18099TIP3 H1 8920 4.247 5.366 1.249 -1.2427 -1.5725 1.9618 +18099TIP3 H2 8921 4.133 5.421 1.166 1.8139 1.6081 -0.4111 +18100TIP3 OH2 8922 5.918 2.868 20.320 -0.1407 -0.4686 -0.3962 +18100TIP3 H1 8923 6.006 2.894 20.294 0.3262 -0.1767 1.3808 +18100TIP3 H2 8924 5.896 2.796 20.260 0.8625 0.1445 -1.5441 +18101TIP3 OH2 8925 9.457 7.648 19.287 -0.2204 0.3355 0.0822 +18101TIP3 H1 8926 9.459 7.558 19.318 1.1505 -0.0134 -0.9667 +18101TIP3 H2 8927 9.412 7.644 19.203 -0.1294 0.6198 0.0174 +18102TIP3 OH2 8928 7.635 0.841 0.036 0.1069 1.0238 0.3970 +18102TIP3 H1 8929 7.592 0.926 0.042 -1.8323 0.0705 0.9709 +18102TIP3 H2 8930 7.656 0.831 -0.057 -0.2196 1.8503 0.2283 +18103TIP3 OH2 8931 6.238 1.402 22.302 0.5575 0.3007 -0.5915 +18103TIP3 H1 8932 6.252 1.330 22.240 1.0106 0.3455 -0.5470 +18103TIP3 H2 8933 6.180 1.462 22.256 -1.4560 -1.0299 0.1180 +18104TIP3 OH2 8934 5.813 10.889 2.590 0.4980 0.6607 -0.1186 +18104TIP3 H1 8935 5.848 10.905 2.678 -0.0631 0.6845 0.1031 +18104TIP3 H2 8936 5.878 10.928 2.531 0.4801 1.3645 0.3151 +18105TIP3 OH2 8937 3.760 1.755 1.596 -0.0906 -0.3943 0.0567 +18105TIP3 H1 8938 3.768 1.799 1.681 0.7289 0.1190 -0.2660 +18105TIP3 H2 8939 3.822 1.802 1.539 -0.3521 -0.9684 -0.7230 +18106TIP3 OH2 8940 6.995 7.425 20.407 -0.1781 -0.1579 -0.3321 +18106TIP3 H1 8941 7.035 7.452 20.323 0.3683 -1.2001 -0.4175 +18106TIP3 H2 8942 6.993 7.330 20.403 0.3135 -0.2433 1.0514 +18107TIP3 OH2 8943 3.150 8.468 1.680 -0.0592 0.1812 0.6415 +18107TIP3 H1 8944 3.201 8.387 1.682 -0.2439 0.0674 0.9270 +18107TIP3 H2 8945 3.069 8.446 1.728 -0.6175 0.1881 -0.2778 +18108TIP3 OH2 8946 7.553 10.745 3.107 0.1664 0.0305 -0.3072 +18108TIP3 H1 8947 7.529 10.756 3.199 0.3835 -1.5956 -0.0244 +18108TIP3 H2 8948 7.529 10.828 3.066 0.7567 1.0793 1.3448 +18109TIP3 OH2 8949 7.237 10.546 20.518 0.0451 -0.0960 0.1420 +18109TIP3 H1 8950 7.192 10.515 20.439 -1.0241 -1.3087 1.1967 +18109TIP3 H2 8951 7.171 10.594 20.567 -0.1339 -1.7694 1.6383 +18110TIP3 OH2 8952 2.668 4.538 3.100 0.1566 -0.1758 -0.1684 +18110TIP3 H1 8953 2.655 4.631 3.118 1.0923 0.1404 -1.0677 +18110TIP3 H2 8954 2.700 4.535 3.010 1.6120 -1.2540 0.3628 +18111TIP3 OH2 8955 0.773 8.842 1.689 -0.0658 -0.6565 0.8959 +18111TIP3 H1 8956 0.767 8.937 1.690 0.4466 -0.5621 -1.1048 +18111TIP3 H2 8957 0.864 8.823 1.713 -0.0298 -0.6292 0.7785 +18112TIP3 OH2 8958 6.503 10.415 20.329 0.3709 -0.2000 0.5021 +18112TIP3 H1 8959 6.454 10.338 20.359 0.8620 -1.3790 -1.5258 +18112TIP3 H2 8960 6.440 10.466 20.279 0.3054 0.2312 1.0093 +18113TIP3 OH2 8961 6.316 9.770 2.986 -0.0978 -0.0541 0.1052 +18113TIP3 H1 8962 6.233 9.752 3.030 0.4514 -0.9762 0.8240 +18113TIP3 H2 8963 6.330 9.693 2.930 0.7873 -0.4536 0.8380 +18114TIP3 OH2 8964 2.525 0.975 2.442 0.1686 -0.3558 -0.2762 +18114TIP3 H1 8965 2.438 1.001 2.410 0.3117 -0.2860 -0.6129 +18114TIP3 H2 8966 2.537 1.026 2.522 -1.2219 -2.3043 1.2622 +18115TIP3 OH2 8967 8.491 0.901 0.647 -0.5044 0.3169 0.1985 +18115TIP3 H1 8968 8.510 0.968 0.712 0.1536 -0.1596 0.5098 +18115TIP3 H2 8969 8.515 0.941 0.563 2.2028 -0.3011 0.5748 +18116TIP3 OH2 8970 6.858 8.944 22.342 0.3058 0.2503 0.6373 +18116TIP3 H1 8971 6.804 9.023 22.348 -1.3607 -0.8074 0.2909 +18116TIP3 H2 8972 6.947 8.976 22.330 -0.4835 2.0797 -0.7148 +18117TIP3 OH2 8973 7.640 8.801 0.569 0.3908 -0.2201 0.3913 +18117TIP3 H1 8974 7.583 8.834 0.639 0.9127 2.7311 -0.4549 +18117TIP3 H2 8975 7.591 8.818 0.489 1.5744 0.3772 -0.2120 +18118TIP3 OH2 8976 9.753 10.113 1.210 -0.2732 -0.6111 -0.4185 +18118TIP3 H1 8977 9.815 10.088 1.279 0.4637 2.1291 0.0416 +18118TIP3 H2 8978 9.799 10.092 1.129 0.4298 -0.4373 -0.0777 +18119TIP3 OH2 8979 11.415 6.883 20.147 -0.0988 -1.2301 0.2868 +18119TIP3 H1 8980 11.468 6.959 20.170 0.5637 -2.1841 2.1030 +18119TIP3 H2 8981 11.387 6.899 20.057 0.7045 0.7550 0.3550 +18120TIP3 OH2 8982 9.645 4.625 2.474 -0.3431 -0.1689 0.2587 +18120TIP3 H1 8983 9.594 4.685 2.418 1.0104 -0.0432 -0.8923 +18120TIP3 H2 8984 9.644 4.542 2.427 2.3822 0.4137 -1.0154 +18121TIP3 OH2 8985 10.263 10.444 21.765 0.8364 0.6291 0.3369 +18121TIP3 H1 8986 10.313 10.364 21.750 0.8327 0.8080 -0.6648 +18121TIP3 H2 8987 10.188 10.416 21.818 0.6903 -0.0847 -0.2313 +18122TIP3 OH2 8988 4.374 5.052 20.002 0.3593 0.4503 -0.1316 +18122TIP3 H1 8989 4.295 5.105 19.998 1.0579 1.5249 0.1000 +18122TIP3 H2 8990 4.444 5.108 19.968 1.2854 0.0429 1.0053 +18123TIP3 OH2 8991 11.454 0.961 20.432 -0.1675 0.2218 -0.2947 +18123TIP3 H1 8992 11.415 1.048 20.433 0.0178 0.3335 -1.5781 +18123TIP3 H2 8993 11.424 0.922 20.350 0.0815 -0.7674 0.0753 +18124TIP3 OH2 8994 2.645 4.262 19.347 0.3838 0.0558 0.3089 +18124TIP3 H1 8995 2.581 4.194 19.324 -1.2704 1.7104 -0.2685 +18124TIP3 H2 8996 2.627 4.334 19.286 1.7714 1.1787 1.1570 +18125TIP3 OH2 8997 10.825 3.019 0.967 0.2462 0.8385 0.0095 +18125TIP3 H1 8998 10.866 2.942 0.928 0.0739 1.0437 -0.5829 +18125TIP3 H2 8999 10.890 3.051 1.030 -0.0748 -0.3410 0.9679 +18126TIP3 OH2 9000 5.729 10.154 18.825 -0.3361 0.0291 0.3051 +18126TIP3 H1 9001 5.817 10.183 18.801 -0.8747 0.9740 -0.6084 +18126TIP3 H2 9002 5.705 10.093 18.755 -0.7368 0.4305 0.0929 +18127TIP3 OH2 9003 6.059 6.506 2.221 0.0473 0.4577 0.5061 +18127TIP3 H1 9004 6.073 6.559 2.299 0.7942 -0.2787 0.8827 +18127TIP3 H2 9005 6.024 6.567 2.156 -1.8723 0.8369 1.7998 +18128TIP3 OH2 9006 7.327 1.335 2.888 0.3652 -0.2100 -0.3736 +18128TIP3 H1 9007 7.353 1.358 2.977 1.5422 -0.4124 -0.6459 +18128TIP3 H2 9008 7.321 1.239 2.888 -1.1760 -0.1428 -0.1271 +18129TIP3 OH2 9009 3.029 1.508 19.752 -0.0019 -0.2856 0.6430 +18129TIP3 H1 9010 2.961 1.564 19.716 -1.0214 -1.2147 1.0677 +18129TIP3 H2 9011 3.030 1.528 19.846 -0.0058 -0.5907 0.7102 +18130TIP3 OH2 9012 2.750 5.103 0.985 0.5339 -0.1459 -0.5931 +18130TIP3 H1 9013 2.706 5.023 0.956 -0.9626 1.0734 -1.9199 +18130TIP3 H2 9014 2.679 5.158 1.018 1.5831 0.5087 0.6465 +18131TIP3 OH2 9015 2.964 9.549 19.867 0.2245 0.2658 -0.3728 +18131TIP3 H1 9016 2.990 9.617 19.803 -0.0248 0.7590 0.0436 +18131TIP3 H2 9017 2.917 9.597 19.935 0.5410 -0.2468 0.2185 +18132TIP3 OH2 9018 0.923 9.033 2.433 -0.5794 -0.0347 0.2479 +18132TIP3 H1 9019 0.920 9.104 2.497 1.5417 0.2053 0.1690 +18132TIP3 H2 9020 0.977 9.068 2.362 -0.5983 -1.2715 -0.3956 +18133TIP3 OH2 9021 3.885 6.880 21.387 -0.0826 0.3278 0.1483 +18133TIP3 H1 9022 3.949 6.902 21.319 -0.3941 2.0337 0.3649 +18133TIP3 H2 9023 3.803 6.867 21.339 -0.1868 0.9968 0.1415 +18134TIP3 OH2 9024 7.624 7.146 21.235 -0.1613 0.3273 -0.7511 +18134TIP3 H1 9025 7.554 7.081 21.220 0.3126 -0.3661 -0.0571 +18134TIP3 H2 9026 7.705 7.096 21.225 0.2292 0.9797 -0.8900 +18135TIP3 OH2 9027 3.425 1.053 20.473 -0.6831 0.3979 -0.4364 +18135TIP3 H1 9028 3.412 1.148 20.469 -0.3201 0.4647 -0.0927 +18135TIP3 H2 9029 3.352 1.017 20.423 1.7128 0.9901 -4.8807 +18136TIP3 OH2 9030 10.773 8.905 22.266 0.3691 -0.0614 0.0086 +18136TIP3 H1 9031 10.792 8.962 22.192 -0.0094 0.3227 0.2082 +18136TIP3 H2 9032 10.783 8.960 22.343 -1.6855 0.2203 0.1268 +18137TIP3 OH2 9033 7.606 4.478 1.551 -0.8633 0.1538 -0.9102 +18137TIP3 H1 9034 7.527 4.470 1.605 -0.0562 -0.3687 0.2513 +18137TIP3 H2 9035 7.676 4.441 1.606 0.3987 1.6307 -1.4408 +18138TIP3 OH2 9036 7.955 0.591 21.042 0.1322 -0.1396 0.4379 +18138TIP3 H1 9037 7.859 0.588 21.049 -0.0162 -0.8218 -1.3475 +18138TIP3 H2 9038 7.973 0.560 20.953 2.0391 -0.3219 0.8589 +18139TIP3 OH2 9039 0.303 6.821 20.895 0.0899 0.5545 0.3164 +18139TIP3 H1 9040 0.289 6.792 20.805 0.5374 0.1864 0.3637 +18139TIP3 H2 9041 0.219 6.860 20.921 -0.9853 -1.8499 0.6939 +18140TIP3 OH2 9042 11.449 9.757 0.945 0.5270 -0.3252 0.1380 +18140TIP3 H1 9043 11.540 9.734 0.965 0.8888 1.9953 1.5164 +18140TIP3 H2 9044 11.447 9.767 0.850 1.8532 0.1226 0.1353 +18141TIP3 OH2 9045 9.580 11.537 21.131 -0.1459 -0.6604 0.2230 +18141TIP3 H1 9046 9.514 11.489 21.181 0.8812 -0.5717 1.7263 +18141TIP3 H2 9047 9.549 11.627 21.130 -1.2149 -1.0050 -1.1426 +18142TIP3 OH2 9048 10.211 8.085 20.419 0.0888 0.2119 -0.3239 +18142TIP3 H1 9049 10.148 8.023 20.381 2.7175 -3.4169 0.6876 +18142TIP3 H2 9050 10.185 8.092 20.511 0.3879 -0.2867 -0.1957 +18143TIP3 OH2 9051 2.784 10.859 1.212 0.4594 -0.0742 0.0699 +18143TIP3 H1 9052 2.783 10.778 1.161 -0.3246 0.0276 -0.0919 +18143TIP3 H2 9053 2.785 10.831 1.303 1.4102 -0.2591 0.0071 +18144TIP3 OH2 9054 7.652 9.751 18.547 -0.2684 0.1886 -0.5336 +18144TIP3 H1 9055 7.639 9.843 18.569 0.8431 0.5062 -1.0763 +18144TIP3 H2 9056 7.647 9.749 18.451 0.2559 -0.2085 -0.5582 +18145TIP3 OH2 9057 1.620 1.125 20.183 0.4190 -0.2220 -0.0208 +18145TIP3 H1 9058 1.578 1.138 20.098 2.5877 2.5486 -0.8379 +18145TIP3 H2 9059 1.704 1.083 20.162 -0.1238 -1.9749 1.1155 +18146TIP3 OH2 9060 6.145 9.293 1.372 0.1485 0.4542 0.4275 +18146TIP3 H1 9061 6.191 9.351 1.310 -1.0626 1.4453 0.4207 +18146TIP3 H2 9062 6.083 9.350 1.416 -0.5333 -0.7045 1.0070 +18147TIP3 OH2 9063 6.867 3.221 20.907 -0.1022 -0.3623 -0.0175 +18147TIP3 H1 9064 6.892 3.223 20.999 0.6490 0.1235 -0.2234 +18147TIP3 H2 9065 6.930 3.277 20.863 -1.0963 0.2797 -0.6818 +18148TIP3 OH2 9066 0.691 0.364 20.403 0.6789 -0.1924 0.7086 +18148TIP3 H1 9067 0.647 0.447 20.382 1.4304 0.2140 0.6871 +18148TIP3 H2 9068 0.780 0.376 20.370 0.5740 -1.3283 -0.0324 +18149TIP3 OH2 9069 1.789 11.425 3.772 0.0247 0.1195 0.2239 +18149TIP3 H1 9070 1.865 11.473 3.803 -0.0534 1.1090 -1.0693 +18149TIP3 H2 9071 1.777 11.356 3.837 3.5144 -1.6528 -0.7597 +18150TIP3 OH2 9072 4.668 6.921 21.468 -0.2406 -0.2484 0.1342 +18150TIP3 H1 9073 4.743 6.868 21.441 1.1515 1.5420 0.3130 +18150TIP3 H2 9074 4.643 6.885 21.553 0.6504 -0.6199 0.2480 +18151TIP3 OH2 9075 5.096 11.229 19.998 -0.8366 0.1199 0.3256 +18151TIP3 H1 9076 5.068 11.196 19.912 1.8897 0.6232 -0.8431 +18151TIP3 H2 9077 5.112 11.322 19.984 -1.4813 0.4577 1.7199 +18152TIP3 OH2 9078 4.657 10.710 21.027 -0.9322 -0.3824 0.1101 +18152TIP3 H1 9079 4.705 10.702 21.110 -0.5817 0.9898 0.0702 +18152TIP3 H2 9080 4.567 10.728 21.053 -0.2022 3.9283 0.3610 +18153TIP3 OH2 9081 2.816 3.688 1.284 0.0510 -0.3655 -0.2010 +18153TIP3 H1 9082 2.781 3.740 1.357 1.5563 -0.8549 0.9105 +18153TIP3 H2 9083 2.754 3.616 1.274 -1.7246 1.2117 -1.3455 +18154TIP3 OH2 9084 2.711 3.812 22.383 -0.1362 0.2067 0.3423 +18154TIP3 H1 9085 2.756 3.889 22.349 -0.8899 0.4649 -0.1063 +18154TIP3 H2 9086 2.780 3.761 22.426 0.1297 1.8517 1.9946 +18155TIP3 OH2 9087 6.307 8.256 19.751 0.0887 -0.0589 -0.2244 +18155TIP3 H1 9088 6.357 8.177 19.770 -1.0728 -1.0943 -1.2593 +18155TIP3 H2 9089 6.215 8.229 19.756 -0.3506 0.4407 -3.4060 +18156TIP3 OH2 9090 6.615 1.348 19.876 0.6012 0.5617 -0.0433 +18156TIP3 H1 9091 6.598 1.273 19.820 0.8937 -0.4146 1.1276 +18156TIP3 H2 9092 6.556 1.416 19.844 -0.7345 -0.6409 -0.2029 +18157TIP3 OH2 9093 3.604 9.974 2.432 -0.5056 0.4623 -0.2631 +18157TIP3 H1 9094 3.524 10.020 2.408 -0.8177 1.0976 1.7863 +18157TIP3 H2 9095 3.643 9.948 2.349 -2.5978 0.5193 -1.3135 +18158TIP3 OH2 9096 0.207 2.410 19.777 0.3129 -0.3959 -0.5593 +18158TIP3 H1 9097 0.115 2.385 19.789 0.5314 -0.0700 2.8555 +18158TIP3 H2 9098 0.245 2.339 19.726 -1.2932 -1.8890 0.2058 +18159TIP3 OH2 9099 10.280 10.548 21.177 -0.0558 -0.1857 -0.3284 +18159TIP3 H1 9100 10.201 10.494 21.184 -0.6778 0.8923 2.9973 +18159TIP3 H2 9101 10.352 10.485 21.178 -0.8297 -1.1045 0.5003 +18160TIP3 OH2 9102 11.083 8.120 19.801 -0.3152 -0.6691 0.1017 +18160TIP3 H1 9103 11.006 8.100 19.854 -0.3442 -0.8757 -0.0177 +18160TIP3 H2 9104 11.054 8.105 19.711 -0.7560 1.1846 -0.1120 +18161TIP3 OH2 9105 7.982 1.152 1.298 0.0337 -0.0224 -1.0390 +18161TIP3 H1 9106 7.936 1.170 1.380 -0.2835 0.6479 -1.3508 +18161TIP3 H2 9107 8.060 1.208 1.301 -0.7544 1.1951 -1.8417 +18162TIP3 OH2 9108 6.205 8.543 21.694 0.0636 0.5940 -0.4370 +18162TIP3 H1 9109 6.139 8.475 21.704 -0.5920 1.3911 0.9545 +18162TIP3 H2 9110 6.280 8.499 21.655 -0.8119 -0.6255 -0.7757 +18163TIP3 OH2 9111 11.425 10.777 2.579 0.2239 -0.3398 0.2182 +18163TIP3 H1 9112 11.431 10.870 2.599 -0.4808 -0.0721 -0.7712 +18163TIP3 H2 9113 11.338 10.751 2.608 0.1916 -0.5483 -0.0556 +18164TIP3 OH2 9114 10.659 6.186 3.785 0.1952 -0.5495 0.1863 +18164TIP3 H1 9115 10.745 6.212 3.752 0.4525 -2.1985 -0.5391 +18164TIP3 H2 9116 10.598 6.243 3.739 0.8170 -0.1217 -0.1327 +18165TIP3 OH2 9117 5.424 10.565 20.324 -0.4459 0.5309 -0.2539 +18165TIP3 H1 9118 5.359 10.586 20.257 0.8694 1.4401 -1.2972 +18165TIP3 H2 9119 5.464 10.649 20.346 -0.2009 0.1098 0.9998 +18166TIP3 OH2 9120 7.547 5.718 19.488 0.1928 0.3970 0.1438 +18166TIP3 H1 9121 7.499 5.637 19.502 1.5583 -0.8485 -1.8205 +18166TIP3 H2 9122 7.525 5.773 19.563 -0.6972 -1.8192 1.5922 +18167TIP3 OH2 9123 1.859 6.059 3.939 0.4076 0.2359 -0.5917 +18167TIP3 H1 9124 1.904 6.143 3.929 0.6217 0.0242 -1.6029 +18167TIP3 H2 9125 1.921 5.995 3.904 -0.2012 -0.2075 -0.8731 +18168TIP3 OH2 9126 9.301 5.782 3.482 -0.4836 0.5482 -0.1686 +18168TIP3 H1 9127 9.208 5.760 3.472 -0.2364 -0.8840 0.4572 +18168TIP3 H2 9128 9.309 5.813 3.572 -0.0851 -0.8889 0.3096 +18169TIP3 OH2 9129 3.815 6.837 1.537 0.2683 1.1929 -0.0049 +18169TIP3 H1 9130 3.727 6.857 1.505 0.0996 0.2354 -0.1764 +18169TIP3 H2 9131 3.870 6.839 1.459 -0.0346 -0.5303 -0.3064 +18170TIP3 OH2 9132 4.529 9.419 1.777 -0.4011 -0.1714 -0.4519 +18170TIP3 H1 9133 4.444 9.420 1.820 0.1808 -0.0483 0.7462 +18170TIP3 H2 9134 4.523 9.349 1.712 -1.5323 0.0965 -0.6517 +18171TIP3 OH2 9135 8.918 5.901 19.764 0.2904 0.1159 0.4598 +18171TIP3 H1 9136 8.884 5.986 19.735 1.9413 0.5113 -0.4431 +18171TIP3 H2 9137 8.993 5.922 19.818 0.1437 -0.7679 1.0280 +18172TIP3 OH2 9138 3.814 10.651 19.055 -0.0715 -0.0742 -0.2511 +18172TIP3 H1 9139 3.900 10.681 19.025 -0.4127 -0.0831 -1.2657 +18172TIP3 H2 9140 3.759 10.653 18.977 -0.7846 -0.8695 0.2146 +18173TIP3 OH2 9141 1.541 7.291 2.512 -0.5470 0.0924 0.4394 +18173TIP3 H1 9142 1.629 7.255 2.521 -0.6222 -0.1345 0.2760 +18173TIP3 H2 9143 1.533 7.354 2.584 0.5731 1.8555 -0.8959 +18174TIP3 OH2 9144 6.068 5.344 2.616 -0.5361 -0.4521 -0.3004 +18174TIP3 H1 9145 5.992 5.329 2.560 -0.6675 1.0895 -0.5658 +18174TIP3 H2 9146 6.102 5.429 2.588 -0.2578 0.0890 1.5615 +18175TIP3 OH2 9147 2.199 3.708 2.135 0.0027 -0.3380 -0.4272 +18175TIP3 H1 9148 2.127 3.645 2.145 -0.4535 0.2940 0.3974 +18175TIP3 H2 9149 2.276 3.660 2.165 -0.4743 -0.2756 0.9788 +18176TIP3 OH2 9150 5.811 9.244 1.500 0.1722 0.7745 -0.1150 +18176TIP3 H1 9151 5.766 9.240 1.585 2.1336 0.1119 0.9585 +18176TIP3 H2 9152 5.868 9.320 1.507 0.3487 0.7168 -0.8534 +18177TIP3 OH2 9153 2.333 4.995 1.967 0.2536 -0.2078 -0.0388 +18177TIP3 H1 9154 2.330 5.090 1.980 -2.1258 -0.2562 0.0801 +18177TIP3 H2 9155 2.371 4.961 2.049 0.6201 0.5840 0.1335 +18178TIP3 OH2 9156 7.375 1.919 2.292 -0.2875 -0.1043 0.4449 +18178TIP3 H1 9157 7.293 1.966 2.275 -0.8039 0.2303 3.3355 +18178TIP3 H2 9158 7.347 1.832 2.321 0.5521 -1.0236 -1.3357 +18179TIP3 OH2 9159 6.982 4.376 20.525 0.5927 0.7222 -0.8037 +18179TIP3 H1 9160 7.074 4.400 20.512 0.8126 -0.5237 -1.7199 +18179TIP3 H2 9161 6.985 4.297 20.579 0.1161 0.1863 -1.5385 +18180TIP3 OH2 9162 10.334 2.697 1.650 -0.0325 0.3212 -0.7212 +18180TIP3 H1 9163 10.331 2.791 1.635 0.4475 0.4677 0.0456 +18180TIP3 H2 9164 10.243 2.669 1.643 -0.4406 1.1451 0.7788 +18181TIP3 OH2 9165 9.138 8.644 2.466 0.5415 -0.1188 -0.4022 +18181TIP3 H1 9166 9.179 8.603 2.390 1.0055 1.3628 -0.9999 +18181TIP3 H2 9167 9.095 8.722 2.430 1.7845 1.2766 0.9920 +18182TIP3 OH2 9168 0.437 7.019 3.735 0.3066 0.1643 -0.6749 +18182TIP3 H1 9169 0.508 7.081 3.751 1.4765 -1.6767 2.3053 +18182TIP3 H2 9170 0.478 6.933 3.750 -2.2200 -1.0390 -0.2124 +18183TIP3 OH2 9171 2.637 7.395 3.216 0.2819 -0.3177 0.4176 +18183TIP3 H1 9172 2.704 7.331 3.192 0.6532 -0.0923 0.8329 +18183TIP3 H2 9173 2.613 7.437 3.133 -1.2913 -2.2256 -0.1613 +18184TIP3 OH2 9174 0.946 9.208 21.462 0.4489 -0.2897 0.2836 +18184TIP3 H1 9175 0.908 9.151 21.528 -0.2104 -0.9169 -0.6131 +18184TIP3 H2 9176 0.992 9.150 21.402 -0.4927 0.0528 -0.8194 +18185TIP3 OH2 9177 7.461 11.170 0.047 -0.2176 0.0743 -0.4686 +18185TIP3 H1 9178 7.521 11.179 0.121 0.2195 0.7736 -0.8939 +18185TIP3 H2 9179 7.513 11.198 -0.029 -1.3249 1.4952 -0.7377 +18186TIP3 OH2 9180 6.409 0.604 19.938 -0.0244 -0.0954 0.3516 +18186TIP3 H1 9181 6.327 0.560 19.913 -0.4331 -0.0229 1.4938 +18186TIP3 H2 9182 6.454 0.619 19.855 -0.8424 -0.7791 -0.2421 +18187TIP3 OH2 9183 5.719 2.658 3.461 0.0251 0.0578 0.2294 +18187TIP3 H1 9184 5.812 2.678 3.451 -0.1461 0.1139 -1.5184 +18187TIP3 H2 9185 5.712 2.564 3.443 -0.0335 -0.3616 2.2137 +18188TIP3 OH2 9186 9.672 3.586 3.089 -0.0162 0.1104 0.3954 +18188TIP3 H1 9187 9.744 3.649 3.093 -0.0113 0.0911 0.6328 +18188TIP3 H2 9188 9.715 3.503 3.068 0.2231 -0.1854 1.8814 +18189TIP3 OH2 9189 4.750 2.914 19.659 0.4903 0.0970 0.1015 +18189TIP3 H1 9190 4.795 2.835 19.690 -0.5598 -0.1118 1.1702 +18189TIP3 H2 9191 4.758 2.976 19.732 0.6268 0.6985 -0.4199 +18190TIP3 OH2 9192 2.674 1.913 21.751 0.4745 -0.3403 0.1363 +18190TIP3 H1 9193 2.758 1.955 21.735 -1.2764 3.0557 -1.3209 +18190TIP3 H2 9194 2.634 1.966 21.821 -1.2101 -0.5320 -0.6260 +18191TIP3 OH2 9195 0.800 7.976 2.543 -0.3643 -0.0910 0.5779 +18191TIP3 H1 9196 0.797 7.922 2.622 -0.8292 -1.2213 -0.1849 +18191TIP3 H2 9197 0.883 7.953 2.502 -0.4598 -0.0621 0.3677 +18192TIP3 OH2 9198 1.081 9.959 2.072 -0.3333 -0.1152 -0.2216 +18192TIP3 H1 9199 1.143 10.031 2.081 0.4866 -1.0076 2.5092 +18192TIP3 H2 9200 1.044 9.969 1.985 2.2889 1.5484 -1.2596 +18193TIP3 OH2 9201 2.315 0.969 20.750 -0.2701 -0.1352 0.2596 +18193TIP3 H1 9202 2.249 0.919 20.799 1.0257 -0.3984 1.8342 +18193TIP3 H2 9203 2.398 0.930 20.776 0.4995 -0.9651 -2.9964 +18194TIP3 OH2 9204 9.299 2.700 0.687 -0.1524 0.8846 0.0067 +18194TIP3 H1 9205 9.205 2.688 0.672 -0.3202 1.0863 0.8408 +18194TIP3 H2 9206 9.336 2.613 0.676 -0.7891 0.3038 2.0111 +18195TIP3 OH2 9207 8.014 3.735 1.186 0.1672 0.3236 0.1954 +18195TIP3 H1 9208 8.071 3.791 1.238 1.0658 2.1532 -2.5106 +18195TIP3 H2 9209 8.073 3.670 1.148 -0.0590 0.3146 -0.1516 +18196TIP3 OH2 9210 7.817 9.468 20.327 0.1700 0.3905 -0.3335 +18196TIP3 H1 9211 7.733 9.422 20.329 -0.9144 2.2710 -0.2342 +18196TIP3 H2 9212 7.861 9.435 20.249 -0.7218 -0.4946 -0.4822 +18197TIP3 OH2 9213 9.655 8.331 1.812 0.9205 0.4869 0.3847 +18197TIP3 H1 9214 9.587 8.363 1.753 4.0309 1.0853 -3.2756 +18197TIP3 H2 9215 9.694 8.410 1.849 1.2335 0.2990 0.4622 +18198TIP3 OH2 9216 1.053 0.613 1.209 -0.0865 -0.0942 0.1843 +18198TIP3 H1 9217 1.043 0.564 1.128 1.3704 -1.7285 0.9377 +18198TIP3 H2 9218 0.986 0.681 1.204 -2.4350 -2.3217 -0.7699 +18199TIP3 OH2 9219 11.342 2.128 3.735 0.0636 -0.0117 -0.5409 +18199TIP3 H1 9220 11.331 2.161 3.824 -1.9392 1.4350 -1.2412 +18199TIP3 H2 9221 11.365 2.205 3.683 0.8181 -0.7588 -1.3543 +18200TIP3 OH2 9222 6.242 0.634 3.213 0.4342 -0.5347 0.2206 +18200TIP3 H1 9223 6.205 0.699 3.153 0.5200 -2.4737 -2.0808 +18200TIP3 H2 9224 6.331 0.620 3.181 -0.5033 -3.8739 -1.3388 +18201TIP3 OH2 9225 10.855 6.470 0.711 -0.3005 0.0733 0.2440 +18201TIP3 H1 9226 10.763 6.451 0.729 -0.8340 0.4209 -1.8624 +18201TIP3 H2 9227 10.897 6.385 0.703 -0.8214 -0.1205 -0.4897 +18202TIP3 OH2 9228 5.645 11.316 21.657 -0.9651 0.3032 -0.1623 +18202TIP3 H1 9229 5.694 11.337 21.737 -1.4800 0.3659 0.1453 +18202TIP3 H2 9230 5.709 11.327 21.586 -0.0868 -1.1932 0.3571 +18203TIP3 OH2 9231 8.287 6.830 1.458 -0.1059 0.2798 0.0145 +18203TIP3 H1 9232 8.336 6.763 1.506 -1.2086 0.7742 1.9354 +18203TIP3 H2 9233 8.254 6.785 1.381 -2.1792 -1.9177 2.0563 +18204TIP3 OH2 9234 10.524 5.144 21.522 -0.4082 -0.2705 0.0600 +18204TIP3 H1 9235 10.438 5.111 21.549 0.0817 -0.9893 0.7663 +18204TIP3 H2 9236 10.583 5.121 21.593 0.8107 -1.7142 -1.3268 +18205TIP3 OH2 9237 9.193 3.999 2.723 0.3745 -0.0656 0.5087 +18205TIP3 H1 9238 9.165 4.075 2.774 3.7779 1.3880 0.4691 +18205TIP3 H2 9239 9.179 4.024 2.632 -1.9055 -1.0574 0.5117 +18206TIP3 OH2 9240 5.209 1.706 20.633 -0.2757 0.0485 -0.1391 +18206TIP3 H1 9241 5.295 1.676 20.661 -0.6499 0.6681 1.7988 +18206TIP3 H2 9242 5.155 1.627 20.633 0.4868 -0.5479 -2.4223 +18207TIP3 OH2 9243 0.859 2.210 2.254 0.5301 -0.5134 0.5191 +18207TIP3 H1 9244 0.801 2.245 2.322 0.8296 -0.8795 0.9685 +18207TIP3 H2 9245 0.833 2.118 2.245 1.9021 -1.0511 1.6758 +18208TIP3 OH2 9246 9.171 6.101 2.261 -0.1087 -0.3733 0.1680 +18208TIP3 H1 9247 9.147 6.176 2.315 0.2508 0.2897 -0.5574 +18208TIP3 H2 9248 9.138 6.122 2.174 -1.0161 -1.5933 0.1933 +18209TIP3 OH2 9249 3.429 10.136 21.485 0.1644 -0.3746 0.4266 +18209TIP3 H1 9250 3.391 10.076 21.549 -0.1980 -1.0050 -0.3593 +18209TIP3 H2 9251 3.405 10.223 21.516 -0.5348 -0.6967 0.8072 +18210TIP3 OH2 9252 1.473 7.695 20.904 -0.4794 0.3921 0.0823 +18210TIP3 H1 9253 1.378 7.684 20.904 -0.5317 0.8303 -0.0047 +18210TIP3 H2 9254 1.492 7.745 20.984 -0.3762 0.7148 -0.1385 +18211TIP3 OH2 9255 7.569 5.931 0.885 0.1711 -0.6764 -0.0625 +18211TIP3 H1 9256 7.601 5.914 0.974 -0.0379 -1.5827 -0.1509 +18211TIP3 H2 9257 7.519 6.012 0.893 -0.2585 -1.0055 0.7656 +18212TIP3 OH2 9258 5.486 1.228 2.101 0.1741 0.2879 0.0827 +18212TIP3 H1 9259 5.506 1.291 2.032 1.2866 -1.3332 -1.1481 +18212TIP3 H2 9260 5.429 1.276 2.161 3.1527 3.4048 0.7622 +18213TIP3 OH2 9261 1.574 3.386 19.501 -0.1140 -0.1909 -0.2710 +18213TIP3 H1 9262 1.550 3.404 19.410 -1.7969 -2.3073 -0.3298 +18213TIP3 H2 9263 1.491 3.385 19.549 0.7258 0.7356 1.2896 +18214TIP3 OH2 9264 3.337 2.296 19.439 -0.3261 0.2875 0.2104 +18214TIP3 H1 9265 3.245 2.309 19.414 -0.5267 -1.7712 -0.3232 +18214TIP3 H2 9266 3.355 2.205 19.416 2.1514 0.9052 -0.5433 +18215TIP3 OH2 9267 1.084 6.669 2.682 0.0272 0.1569 0.1076 +18215TIP3 H1 9268 1.011 6.690 2.623 0.3030 1.3224 0.1500 +18215TIP3 H2 9269 1.161 6.668 2.626 0.0263 -0.7645 0.1153 +18216TIP3 OH2 9270 2.943 7.878 18.891 -0.0497 -0.3356 -0.3697 +18216TIP3 H1 9271 2.989 7.918 18.965 2.3153 -2.5797 -0.4854 +18216TIP3 H2 9272 2.927 7.951 18.831 -0.6245 1.2716 1.6033 +18217TIP3 OH2 9273 0.161 11.023 21.546 0.1788 -0.1600 -0.6343 +18217TIP3 H1 9274 0.167 11.106 21.498 -0.3707 -0.7436 -1.7598 +18217TIP3 H2 9275 0.165 10.956 21.478 0.3539 -1.0530 0.2407 +18218TIP3 OH2 9276 10.388 10.238 22.340 0.4565 -0.1285 0.6681 +18218TIP3 H1 9277 10.405 10.327 22.310 -2.6749 0.5373 0.5764 +18218TIP3 H2 9278 10.410 10.183 22.264 1.9290 0.5529 0.5587 +18219TIP3 OH2 9279 9.468 11.430 21.727 -0.2153 -0.5799 -0.0879 +18219TIP3 H1 9280 9.389 11.470 21.764 -0.6337 -1.2176 -0.2766 +18219TIP3 H2 9281 9.518 11.504 21.693 -0.3153 -0.0810 0.8052 +18220TIP3 OH2 9282 2.213 3.367 21.150 0.7711 -0.1149 0.1570 +18220TIP3 H1 9283 2.216 3.462 21.162 0.6838 0.1074 -1.3874 +18220TIP3 H2 9284 2.175 3.334 21.232 -1.2477 1.3766 -0.0966 +18221TIP3 OH2 9285 0.447 3.731 19.460 -0.5890 -0.3537 0.0092 +18221TIP3 H1 9286 0.500 3.696 19.531 -0.4060 0.8766 0.5074 +18221TIP3 H2 9287 0.361 3.745 19.499 -0.5673 0.0490 -0.0824 +18222TIP3 OH2 9288 10.592 4.313 20.145 -0.1081 -0.5365 -0.0147 +18222TIP3 H1 9289 10.660 4.264 20.192 0.3701 -0.2369 -0.3793 +18222TIP3 H2 9290 10.619 4.404 20.154 -1.0811 -0.3103 0.7994 +18223TIP3 OH2 9291 2.788 0.535 2.627 -0.0375 0.3258 -0.0465 +18223TIP3 H1 9292 2.871 0.583 2.635 0.1932 -0.0054 -0.3932 +18223TIP3 H2 9293 2.721 0.603 2.627 0.3167 0.7031 -1.1594 +18224TIP3 OH2 9294 11.391 11.322 21.916 0.4281 0.1935 -0.4863 +18224TIP3 H1 9295 11.302 11.308 21.885 -0.6254 0.5751 2.0801 +18224TIP3 H2 9296 11.446 11.275 21.854 -1.4928 0.3665 -2.4345 +18225TIP3 OH2 9297 9.735 5.374 19.638 -0.2461 0.1038 -0.3248 +18225TIP3 H1 9298 9.770 5.309 19.577 0.4180 -0.4300 0.5973 +18225TIP3 H2 9299 9.795 5.448 19.631 -1.0123 0.6477 -1.3852 +18226TIP3 OH2 9300 4.239 8.132 20.658 -0.4592 -0.4094 -0.1436 +18226TIP3 H1 9301 4.178 8.076 20.609 -0.2476 -0.8176 0.0639 +18226TIP3 H2 9302 4.323 8.120 20.614 -0.5032 0.1009 -0.3854 +18227TIP3 OH2 9303 4.529 9.024 2.090 -0.0096 0.5182 0.9000 +18227TIP3 H1 9304 4.536 8.950 2.030 -0.2879 0.0823 1.3917 +18227TIP3 H2 9305 4.609 9.074 2.076 -1.7052 2.5751 -2.6004 +18228TIP3 OH2 9306 11.452 10.567 22.481 0.4212 -0.1313 -0.8220 +18228TIP3 H1 9307 11.488 10.634 22.421 0.5793 0.5264 -0.0146 +18228TIP3 H2 9308 11.358 10.567 22.463 0.5877 -0.6363 -1.7482 +18229TIP3 OH2 9309 0.103 1.869 3.686 -0.4138 -0.2582 0.4074 +18229TIP3 H1 9310 0.011 1.866 3.657 -0.4914 2.6912 0.0478 +18229TIP3 H2 9311 0.099 1.905 3.774 0.3699 -1.1949 0.8414 +18230TIP3 OH2 9312 5.429 6.604 20.899 -0.0329 -0.0504 -0.6776 +18230TIP3 H1 9313 5.416 6.697 20.881 -1.3059 0.4246 2.2432 +18230TIP3 H2 9314 5.439 6.599 20.994 0.3424 -2.8946 -0.7862 +18231TIP3 OH2 9315 5.011 1.976 20.055 0.2949 -0.0103 -0.5195 +18231TIP3 H1 9316 4.968 1.927 19.986 0.6557 -0.6764 -0.2825 +18231TIP3 H2 9317 5.095 1.931 20.068 -0.1352 -0.4642 0.9637 +18232TIP3 OH2 9318 3.746 3.206 20.880 0.2190 -0.1099 0.7816 +18232TIP3 H1 9319 3.729 3.297 20.906 -0.2431 -0.5376 2.0360 +18232TIP3 H2 9320 3.804 3.172 20.948 1.6415 -0.3327 -0.4860 +18233TIP3 OH2 9321 7.233 9.231 3.546 0.2748 0.2541 -0.0875 +18233TIP3 H1 9322 7.243 9.323 3.521 -0.6132 0.9025 1.8036 +18233TIP3 H2 9323 7.139 9.214 3.537 0.0209 0.3132 1.9658 +18234TIP3 OH2 9324 3.638 8.887 20.287 -0.2936 -0.0019 -0.2997 +18234TIP3 H1 9325 3.671 8.806 20.248 0.5802 -0.5077 1.4130 +18234TIP3 H2 9326 3.601 8.860 20.371 -1.0812 1.2241 -0.2304 +18235TIP3 OH2 9327 7.082 5.671 3.224 0.2990 -0.2622 -0.1353 +18235TIP3 H1 9328 7.150 5.720 3.270 0.8441 -1.5325 0.4668 +18235TIP3 H2 9329 7.052 5.607 3.288 -0.4268 -0.6769 -0.8776 +18236TIP3 OH2 9330 6.836 1.224 19.656 -0.7341 -0.6564 0.1069 +18236TIP3 H1 9331 6.878 1.204 19.573 -0.5132 1.0476 -0.2171 +18236TIP3 H2 9332 6.843 1.319 19.665 -1.6727 -0.6902 1.5800 +18237TIP3 OH2 9333 8.923 4.560 1.677 -0.8258 -0.8035 -0.3090 +18237TIP3 H1 9334 8.927 4.475 1.722 -1.3685 -0.0964 1.1348 +18237TIP3 H2 9335 8.968 4.620 1.735 -2.1207 0.2780 -0.3731 +18238TIP3 OH2 9336 3.938 10.973 1.560 -0.4288 -0.4367 0.1754 +18238TIP3 H1 9337 3.874 11.044 1.569 -0.3704 -0.2467 -0.7767 +18238TIP3 H2 9338 3.903 10.902 1.613 -1.5278 -0.3965 -0.4783 +18239TIP3 OH2 9339 5.634 3.042 0.412 -0.0116 -0.7214 -0.3718 +18239TIP3 H1 9340 5.555 3.006 0.451 -0.4471 -0.0273 -0.5834 +18239TIP3 H2 9341 5.676 3.091 0.484 -0.2120 -0.4010 -0.4703 +18240TIP3 OH2 9342 9.569 6.934 21.341 0.5703 0.5386 0.3600 +18240TIP3 H1 9343 9.483 6.945 21.302 1.0000 0.5097 -0.6439 +18240TIP3 H2 9344 9.592 6.843 21.324 0.4186 0.2815 1.4509 +18241TIP3 OH2 9345 5.454 2.102 2.256 0.0410 -0.3150 0.0397 +18241TIP3 H1 9346 5.387 2.132 2.196 2.0058 0.4992 -1.8967 +18241TIP3 H2 9347 5.465 2.173 2.319 0.8087 0.6916 -1.1860 +18242TIP3 OH2 9348 0.660 3.668 18.955 0.0480 0.3128 0.0626 +18242TIP3 H1 9349 0.598 3.638 18.888 -0.6858 1.1320 0.3576 +18242TIP3 H2 9350 0.636 3.617 19.033 -1.5825 1.9804 0.7266 +18243TIP3 OH2 9351 0.337 9.394 2.673 0.7464 -0.0118 0.3543 +18243TIP3 H1 9352 0.424 9.357 2.658 0.8749 0.0244 0.9988 +18243TIP3 H2 9353 0.285 9.363 2.598 0.3968 -2.9266 1.6549 +18244TIP3 OH2 9354 3.543 10.456 19.881 -0.0199 -0.1015 0.8363 +18244TIP3 H1 9355 3.590 10.432 19.801 -0.4857 -2.3986 1.1809 +18244TIP3 H2 9356 3.511 10.544 19.865 0.4249 -0.2771 -1.2683 +18245TIP3 OH2 9357 6.532 3.942 2.202 -0.2851 -0.0892 -0.2224 +18245TIP3 H1 9358 6.529 3.985 2.288 0.9753 1.5676 -0.9614 +18245TIP3 H2 9359 6.498 4.008 2.141 -0.0588 -0.8160 -1.1597 +18246TIP3 OH2 9360 4.242 8.803 1.301 0.3281 -0.2456 -0.4043 +18246TIP3 H1 9361 4.313 8.828 1.242 -0.5813 -1.7737 -2.2725 +18246TIP3 H2 9362 4.261 8.712 1.324 -0.6607 -0.4705 -0.4180 +18247TIP3 OH2 9363 2.008 3.905 22.133 -0.0213 -0.7156 -0.2671 +18247TIP3 H1 9364 2.071 3.971 22.161 -0.6735 0.2896 -1.0998 +18247TIP3 H2 9365 2.058 3.824 22.130 1.0326 -0.0884 -0.1234 +18248TIP3 OH2 9366 7.700 1.223 3.268 0.2594 -0.0140 -0.8164 +18248TIP3 H1 9367 7.618 1.215 3.317 0.6472 0.2087 -0.1187 +18248TIP3 H2 9368 7.705 1.316 3.246 0.3750 -0.0104 -0.7717 +18249TIP3 OH2 9369 4.965 9.401 1.831 0.3919 -0.0708 -0.1271 +18249TIP3 H1 9370 4.933 9.432 1.916 -1.9427 -0.0241 -0.9777 +18249TIP3 H2 9371 4.916 9.321 1.815 1.7717 -0.8087 -0.8773 +18250TIP3 OH2 9372 2.719 9.027 1.405 -0.8491 -0.4109 -0.0041 +18250TIP3 H1 9373 2.692 8.953 1.350 1.6648 -0.4331 -1.3083 +18250TIP3 H2 9374 2.801 8.999 1.444 -0.5112 1.2113 0.5167 +18251TIP3 OH2 9375 8.365 1.900 20.900 -0.6732 -0.6295 -0.0815 +18251TIP3 H1 9376 8.453 1.874 20.872 -1.0010 -0.5667 -1.2562 +18251TIP3 H2 9377 8.379 1.979 20.952 0.0128 -0.9722 0.2596 +18252TIP3 OH2 9378 2.749 7.463 0.078 -0.3080 0.3635 -0.5365 +18252TIP3 H1 9379 2.699 7.460 0.159 -0.2392 -1.3257 -0.5170 +18252TIP3 H2 9380 2.801 7.543 0.084 0.3091 -0.1397 1.4682 +18253TIP3 OH2 9381 2.426 2.822 20.670 0.0301 0.1342 -0.3454 +18253TIP3 H1 9382 2.419 2.914 20.643 -0.5491 -0.4924 -2.5128 +18253TIP3 H2 9383 2.454 2.776 20.591 0.4158 -1.5546 0.7294 +18254TIP3 OH2 9384 6.276 5.353 1.295 0.4575 0.1081 0.0226 +18254TIP3 H1 9385 6.236 5.267 1.288 -0.4953 0.4952 0.5304 +18254TIP3 H2 9386 6.204 5.414 1.280 0.9705 0.8217 0.4022 +18255TIP3 OH2 9387 1.077 0.595 18.860 -0.1730 0.1373 -0.0234 +18255TIP3 H1 9388 1.107 0.531 18.923 0.5074 1.6062 1.2094 +18255TIP3 H2 9389 1.157 0.636 18.826 -0.5740 0.1250 -1.0125 +18256TIP3 OH2 9390 9.309 8.399 2.365 0.2089 0.5948 0.3916 +18256TIP3 H1 9391 9.335 8.338 2.433 2.1156 -0.7500 -1.4519 +18256TIP3 H2 9392 9.389 8.420 2.318 -1.3532 -1.1628 -3.5191 +18257TIP3 OH2 9393 5.840 7.819 22.335 -0.0585 -0.0833 0.4850 +18257TIP3 H1 9394 5.763 7.790 22.385 -0.2686 -0.2542 0.0692 +18257TIP3 H2 9395 5.831 7.775 22.250 0.5391 -0.1615 0.4610 +18258TIP3 OH2 9396 3.637 1.081 0.909 -0.3358 0.1267 0.3825 +18258TIP3 H1 9397 3.599 1.088 0.996 1.2193 2.7947 0.9823 +18258TIP3 H2 9398 3.715 1.137 0.913 0.5750 -0.7924 -2.3180 +18259TIP3 OH2 9399 8.961 4.542 22.446 0.3761 0.3803 -0.3835 +18259TIP3 H1 9400 8.984 4.451 22.427 -0.9576 -0.4088 1.4903 +18259TIP3 H2 9401 9.024 4.569 22.513 0.4743 0.6859 -0.5975 +18260TIP3 OH2 9402 3.046 7.128 3.442 -0.1215 -0.2048 0.5720 +18260TIP3 H1 9403 2.978 7.163 3.500 1.0345 -0.9077 2.4336 +18260TIP3 H2 9404 3.092 7.063 3.495 0.0883 -1.9787 -1.6090 +18261TIP3 OH2 9405 8.660 4.330 1.013 0.0349 -0.5856 0.2472 +18261TIP3 H1 9406 8.591 4.329 0.947 1.9606 0.4598 -1.9076 +18261TIP3 H2 9407 8.638 4.404 1.069 -0.1637 0.3032 -0.9613 +18262TIP3 OH2 9408 1.262 3.846 21.519 -0.0546 -0.1800 0.3045 +18262TIP3 H1 9409 1.257 3.834 21.614 -2.1101 -0.8823 0.1501 +18262TIP3 H2 9410 1.214 3.927 21.503 -1.5793 -1.1604 -0.2924 +18263TIP3 OH2 9411 5.360 6.375 2.828 0.0542 0.5053 0.2974 +18263TIP3 H1 9412 5.403 6.429 2.895 1.0029 0.5034 -0.2860 +18263TIP3 H2 9413 5.333 6.438 2.761 -0.0997 0.4097 0.2709 +18264TIP3 OH2 9414 7.972 0.604 -0.008 0.2196 0.1626 0.1203 +18264TIP3 H1 9415 7.898 0.558 0.033 -1.4022 3.6927 1.5795 +18264TIP3 H2 9416 8.036 0.613 0.062 0.9021 -0.6082 -0.3990 +18265TIP3 OH2 9417 4.987 5.989 1.388 -0.2014 0.1169 -0.3739 +18265TIP3 H1 9418 4.936 5.933 1.447 0.4915 -0.5332 -0.3824 +18265TIP3 H2 9419 5.034 6.049 1.446 -0.7643 0.5494 -0.3539 +18266TIP3 OH2 9420 8.962 3.086 4.422 0.3018 -0.5647 0.4473 +18266TIP3 H1 9421 9.000 3.147 4.484 1.3262 -1.7827 1.0685 +18266TIP3 H2 9422 8.914 3.141 4.359 2.4655 0.9957 0.0645 +18267TIP3 OH2 9423 10.694 5.077 21.741 -0.1850 0.0193 0.4812 +18267TIP3 H1 9424 10.617 5.098 21.794 -0.1693 -1.4615 1.1288 +18267TIP3 H2 9425 10.711 4.984 21.758 2.5439 0.6031 1.4171 +18268TIP3 OH2 9426 11.363 8.781 3.342 0.1598 -0.2390 -0.2924 +18268TIP3 H1 9427 11.345 8.873 3.363 -0.7310 0.5586 -3.8907 +18268TIP3 H2 9428 11.452 8.767 3.375 -0.1537 1.4793 1.4829 +18269TIP3 OH2 9429 1.613 1.377 19.668 0.0503 -0.4323 0.4317 +18269TIP3 H1 9430 1.593 1.409 19.756 -0.6159 -0.8502 0.4379 +18269TIP3 H2 9431 1.645 1.454 19.621 0.2269 -0.1649 0.9782 +18270TIP3 OH2 9432 1.083 10.869 0.600 -0.1001 -0.4674 -0.2557 +18270TIP3 H1 9433 1.116 10.806 0.535 0.3372 -1.4762 0.8927 +18270TIP3 H2 9434 1.150 10.937 0.604 0.4186 -0.9753 -0.0873 +18271TIP3 OH2 9435 1.988 7.911 0.687 0.5079 -0.0474 0.1401 +18271TIP3 H1 9436 1.905 7.928 0.642 0.8936 0.0209 -0.5699 +18271TIP3 H2 9437 2.053 7.956 0.633 1.0066 -0.1120 0.6835 +18272TIP3 OH2 9438 0.050 10.715 19.821 0.1361 -0.1802 0.4634 +18272TIP3 H1 9439 0.100 10.751 19.895 -0.5418 -0.1460 0.9110 +18272TIP3 H2 9440 0.010 10.791 19.780 -0.2285 -0.2921 0.6121 +18273TIP3 OH2 9441 11.418 5.231 0.669 0.4804 0.3231 0.6550 +18273TIP3 H1 9442 11.427 5.322 0.639 -0.3186 0.3249 0.3722 +18273TIP3 H2 9443 11.387 5.238 0.759 -0.7188 0.3657 0.2688 +18274TIP3 OH2 9444 2.814 0.083 0.414 -0.8729 0.2800 -0.1601 +18274TIP3 H1 9445 2.737 0.110 0.464 0.9677 1.6589 2.0993 +18274TIP3 H2 9446 2.821 0.148 0.344 -2.6633 -0.8495 -1.4765 +18275TIP3 OH2 9447 5.674 8.545 22.150 -0.6125 -0.4019 -0.2276 +18275TIP3 H1 9448 5.700 8.538 22.242 0.7476 -0.1398 -0.5771 +18275TIP3 H2 9449 5.701 8.462 22.111 1.7536 0.6891 -1.0694 +18276TIP3 OH2 9450 7.923 2.273 21.027 0.1606 0.2986 0.1274 +18276TIP3 H1 9451 7.946 2.272 21.119 0.7919 -0.2150 -0.0344 +18276TIP3 H2 9452 7.857 2.203 21.017 -2.4372 2.4733 0.8034 +18277TIP3 OH2 9453 0.312 5.094 1.163 -0.4181 -0.1349 -0.4107 +18277TIP3 H1 9454 0.372 5.044 1.217 0.4232 0.3646 -0.8653 +18277TIP3 H2 9455 0.227 5.086 1.207 -0.0205 -0.8435 0.2348 +18278TIP3 OH2 9456 2.333 5.804 1.001 0.4032 0.3766 0.0777 +18278TIP3 H1 9457 2.274 5.829 1.072 -0.6041 -0.7039 -0.3493 +18278TIP3 H2 9458 2.403 5.754 1.043 -1.2949 -2.0980 0.1118 +18279TIP3 OH2 9459 4.475 5.934 19.966 0.2221 0.4244 -0.4143 +18279TIP3 H1 9460 4.567 5.954 19.983 -0.0270 1.2974 -0.0303 +18279TIP3 H2 9461 4.434 6.019 19.955 -0.9505 0.1857 1.6147 +18280TIP3 OH2 9462 10.597 1.793 3.944 -0.2161 0.1577 -0.0273 +18280TIP3 H1 9463 10.603 1.804 3.849 -1.2358 0.2630 -0.0909 +18280TIP3 H2 9464 10.650 1.864 3.980 -0.3694 0.5178 -0.5118 +18281TIP3 OH2 9465 10.666 2.883 19.986 0.5399 -0.2007 -0.2427 +18281TIP3 H1 9466 10.646 2.904 19.895 -1.3810 -0.4250 0.0940 +18281TIP3 H2 9467 10.639 2.791 19.996 -0.4866 0.1980 0.8722 +18282TIP3 OH2 9468 5.552 6.696 3.265 -0.2228 0.2277 -0.2622 +18282TIP3 H1 9469 5.612 6.739 3.204 0.0325 0.2214 -0.0173 +18282TIP3 H2 9470 5.604 6.625 3.303 -0.8520 -0.7788 -1.2034 +18283TIP3 OH2 9471 4.906 0.367 19.682 0.1544 0.1570 0.6628 +18283TIP3 H1 9472 4.850 0.410 19.747 -0.9547 -1.3214 0.7361 +18283TIP3 H2 9473 4.922 0.434 19.616 -0.8250 0.9365 1.1947 +18284TIP3 OH2 9474 9.614 2.490 21.359 -0.5549 -0.1094 0.2711 +18284TIP3 H1 9475 9.643 2.400 21.349 1.6000 0.6008 -0.4280 +18284TIP3 H2 9476 9.628 2.510 21.452 -0.8685 -0.4366 0.3890 +18285TIP3 OH2 9477 7.094 8.122 2.797 -0.4243 -0.0057 0.0809 +18285TIP3 H1 9478 7.065 8.176 2.723 -1.7393 -1.3767 -0.4756 +18285TIP3 H2 9479 7.116 8.038 2.757 1.9344 0.1755 0.8746 +18286TIP3 OH2 9480 11.223 9.325 21.799 0.1381 -0.1957 0.1694 +18286TIP3 H1 9481 11.310 9.365 21.802 -1.2107 3.1919 -1.0415 +18286TIP3 H2 9482 11.194 9.335 21.709 -1.8751 -0.4242 0.7314 +18287TIP3 OH2 9483 4.480 7.015 19.427 -0.3390 0.4145 -0.0122 +18287TIP3 H1 9484 4.563 7.003 19.473 -0.1806 0.7865 -0.1888 +18287TIP3 H2 9485 4.420 7.047 19.494 -0.8530 -1.5526 0.5281 +18288TIP3 OH2 9486 10.235 1.625 2.490 0.1274 0.1653 -0.0974 +18288TIP3 H1 9487 10.195 1.668 2.566 1.6531 -0.9016 1.3955 +18288TIP3 H2 9488 10.242 1.533 2.515 -2.2037 -0.9223 -2.8403 +18289TIP3 OH2 9489 1.078 9.530 20.723 -0.7922 0.3662 -0.0476 +18289TIP3 H1 9490 1.021 9.598 20.758 -1.0154 -0.4070 1.1239 +18289TIP3 H2 9491 1.084 9.465 20.792 -1.0247 -1.0844 -1.3252 +18290TIP3 OH2 9492 7.452 0.477 1.019 -0.6890 -0.2989 -0.4548 +18290TIP3 H1 9493 7.496 0.524 0.948 -0.7585 -0.5500 -0.6667 +18290TIP3 H2 9494 7.359 0.495 1.005 -0.7127 -0.4654 -0.5131 +18291TIP3 OH2 9495 10.326 1.573 21.647 -0.2110 -0.2010 -0.0329 +18291TIP3 H1 9496 10.286 1.509 21.587 0.5171 -1.3923 0.7109 +18291TIP3 H2 9497 10.413 1.588 21.611 -0.7808 1.3214 -0.8671 +18292TIP3 OH2 9498 9.392 3.064 22.364 0.5404 0.9962 -0.3068 +18292TIP3 H1 9499 9.423 3.087 22.451 0.1239 -2.3011 0.8663 +18292TIP3 H2 9500 9.472 3.048 22.313 0.8134 0.2910 0.3241 +18293TIP3 OH2 9501 3.422 10.708 19.783 0.1734 0.8963 -0.5861 +18293TIP3 H1 9502 3.373 10.791 19.777 -1.1095 0.2309 0.2848 +18293TIP3 H2 9503 3.498 10.721 19.726 0.6789 3.1425 0.4844 +18294TIP3 OH2 9504 1.166 6.136 19.997 -0.3983 0.1866 0.3709 +18294TIP3 H1 9505 1.136 6.050 20.027 1.5614 -0.7029 0.0100 +18294TIP3 H2 9506 1.233 6.161 20.061 -0.8007 1.3759 0.3559 +18295TIP3 OH2 9507 2.779 1.504 0.926 -0.6115 0.1452 -0.1391 +18295TIP3 H1 9508 2.720 1.434 0.956 -0.0068 -1.3041 -2.0979 +18295TIP3 H2 9509 2.846 1.458 0.875 1.4843 1.8838 0.9188 +18296TIP3 OH2 9510 6.961 1.329 22.340 -0.0428 -0.1462 -0.3568 +18296TIP3 H1 9511 6.906 1.354 22.266 0.3429 -0.2703 -0.6906 +18296TIP3 H2 9512 6.983 1.237 22.323 -0.5440 -0.3849 0.2830 +18297TIP3 OH2 9513 0.169 9.795 2.645 0.2820 0.3303 -0.0939 +18297TIP3 H1 9514 0.137 9.857 2.711 1.3581 0.3615 0.4132 +18297TIP3 H2 9515 0.089 9.757 2.608 -0.3708 1.3819 0.1910 +18298TIP3 OH2 9516 2.965 8.779 19.661 -0.4364 0.6442 -0.1187 +18298TIP3 H1 9517 2.931 8.868 19.662 -0.6026 0.5831 0.4790 +18298TIP3 H2 9518 2.939 8.742 19.746 1.1651 0.6196 0.4066 +18299TIP3 OH2 9519 6.175 7.094 21.046 -0.0824 -0.8524 0.3066 +18299TIP3 H1 9520 6.267 7.089 21.071 0.1760 0.7289 -0.1933 +18299TIP3 H2 9521 6.175 7.070 20.953 -0.1629 -0.7659 0.2852 +18300TIP3 OH2 9522 3.960 8.227 19.539 0.3134 0.0808 0.0411 +18300TIP3 H1 9523 3.980 8.222 19.632 -1.3947 -0.7691 0.4052 +18300TIP3 H2 9524 3.869 8.198 19.533 -0.3140 2.2014 -1.6501 +18301TIP3 OH2 9525 5.967 4.091 3.297 0.2274 -0.1611 0.1278 +18301TIP3 H1 9526 5.896 4.031 3.274 0.6096 -0.6029 0.0862 +18301TIP3 H2 9527 5.937 4.177 3.268 -0.7922 -0.1456 1.1596 +18302TIP3 OH2 9528 1.661 9.477 21.428 0.2503 0.3884 0.3607 +18302TIP3 H1 9529 1.675 9.490 21.334 1.0512 -1.8102 0.1252 +18302TIP3 H2 9530 1.603 9.548 21.453 1.9040 2.4611 -1.2885 +18303TIP3 OH2 9531 0.801 6.546 20.349 0.0409 -0.7926 0.0951 +18303TIP3 H1 9532 0.783 6.541 20.443 0.7200 0.5214 0.3156 +18303TIP3 H2 9533 0.759 6.468 20.313 0.0023 -1.4734 1.5247 +18304TIP3 OH2 9534 4.556 2.466 1.278 -0.2298 0.1418 -0.3928 +18304TIP3 H1 9535 4.464 2.449 1.260 -0.5615 0.5493 0.7910 +18304TIP3 H2 9536 4.603 2.397 1.232 -1.2392 -1.2050 0.5281 +18305TIP3 OH2 9537 1.784 0.232 0.895 -0.2511 0.1358 0.3472 +18305TIP3 H1 9538 1.729 0.306 0.919 -1.0462 -0.1766 -0.4821 +18305TIP3 H2 9539 1.777 0.226 0.800 -3.1331 -3.1718 0.5756 +18306TIP3 OH2 9540 8.224 11.283 20.220 0.1002 0.0300 -0.1508 +18306TIP3 H1 9541 8.228 11.360 20.164 0.2753 0.6845 0.7355 +18306TIP3 H2 9542 8.195 11.212 20.162 -2.5675 1.2711 -0.4744 +18307TIP3 OH2 9543 8.951 0.745 0.156 -0.1693 -0.0962 0.1822 +18307TIP3 H1 9544 8.963 0.674 0.219 0.0032 -0.3048 -0.0867 +18307TIP3 H2 9545 8.926 0.702 0.074 -0.4845 0.1822 0.1285 +18308TIP3 OH2 9546 4.632 2.898 3.252 0.2566 -0.0343 0.2024 +18308TIP3 H1 9547 4.667 2.813 3.223 0.6670 0.4315 -0.7254 +18308TIP3 H2 9548 4.660 2.959 3.184 -0.1794 0.8196 0.7785 +18309TIP3 OH2 9549 5.117 7.531 0.190 0.6153 -0.2468 0.0455 +18309TIP3 H1 9550 5.072 7.552 0.271 1.7321 -0.1652 0.6574 +18309TIP3 H2 9551 5.066 7.459 0.152 -0.1625 0.0038 0.5925 +18310TIP3 OH2 9552 5.793 10.212 19.353 0.9887 -0.0267 -0.1386 +18310TIP3 H1 9553 5.826 10.290 19.307 -0.4510 0.1363 -0.9505 +18310TIP3 H2 9554 5.703 10.233 19.375 1.7484 0.1234 3.3803 +18311TIP3 OH2 9555 1.863 5.088 19.346 0.6693 0.5539 -0.2779 +18311TIP3 H1 9556 1.810 5.081 19.267 1.4301 0.1218 -0.7651 +18311TIP3 H2 9557 1.840 5.173 19.383 -0.5561 0.2584 -0.3230 +18312TIP3 OH2 9558 7.990 4.169 20.820 -0.1646 0.2585 0.1294 +18312TIP3 H1 9559 7.936 4.133 20.890 -1.0848 2.6681 0.7448 +18312TIP3 H2 9560 8.080 4.152 20.847 -0.5414 -0.3956 1.0048 +18313TIP3 OH2 9561 10.429 10.529 1.863 0.1843 0.7844 0.2168 +18313TIP3 H1 9562 10.464 10.445 1.890 -0.4910 0.2065 -0.6221 +18313TIP3 H2 9563 10.490 10.594 1.898 1.1326 -0.0917 0.2196 +18314TIP3 OH2 9564 1.420 3.376 0.971 0.3396 0.2255 -0.0467 +18314TIP3 H1 9565 1.459 3.359 0.885 0.7888 -1.8154 0.5003 +18314TIP3 H2 9566 1.483 3.432 1.015 0.9333 -0.1224 -0.4379 +18315TIP3 OH2 9567 6.110 9.515 1.137 0.1967 0.7302 -0.2604 +18315TIP3 H1 9568 6.140 9.503 1.047 1.3346 3.1209 -0.2929 +18315TIP3 H2 9569 6.018 9.489 1.135 0.4867 -0.3274 -1.8298 +18316TIP3 OH2 9570 6.370 7.492 21.118 0.2546 0.5122 -0.1761 +18316TIP3 H1 9571 6.347 7.500 21.025 -0.4761 0.7694 0.0244 +18316TIP3 H2 9572 6.298 7.443 21.157 0.4922 0.5261 0.2906 +18317TIP3 OH2 9573 2.840 4.219 0.726 0.1223 0.3342 0.7408 +18317TIP3 H1 9574 2.898 4.150 0.693 -1.2181 -0.3321 -0.3036 +18317TIP3 H2 9575 2.772 4.172 0.774 0.7647 1.1548 2.5337 +18318TIP3 OH2 9576 6.928 11.419 19.238 -0.0724 -0.0204 0.5580 +18318TIP3 H1 9577 7.017 11.403 19.205 0.0218 0.8288 0.3781 +18318TIP3 H2 9578 6.937 11.494 19.297 -0.5852 -0.2604 0.9507 +18319TIP3 OH2 9579 3.014 3.121 19.717 -0.2365 -0.5070 -0.1524 +18319TIP3 H1 9580 2.923 3.109 19.690 -0.2935 1.4137 -0.9728 +18319TIP3 H2 9581 3.019 3.213 19.742 2.1816 0.3129 -3.1330 +18320TIP3 OH2 9582 9.061 2.879 1.369 0.3846 -0.4574 -0.0423 +18320TIP3 H1 9583 9.072 2.974 1.359 -0.2566 -0.4825 -1.2160 +18320TIP3 H2 9584 9.149 2.843 1.358 0.3548 -0.1277 -1.7099 +18321TIP3 OH2 9585 5.023 4.771 1.930 -0.2656 0.0975 -0.0569 +18321TIP3 H1 9586 5.102 4.735 1.972 -1.3026 -0.2402 1.7253 +18321TIP3 H2 9587 4.971 4.805 2.003 -0.5276 2.9314 -1.4263 +18322TIP3 OH2 9588 3.088 1.244 0.087 0.2038 0.3352 0.0412 +18322TIP3 H1 9589 3.097 1.166 0.031 0.5236 1.1671 -1.1002 +18322TIP3 H2 9590 3.082 1.209 0.176 -0.7169 -1.0517 -0.5287 +18323TIP3 OH2 9591 8.303 10.051 0.374 0.3936 -0.2533 0.6344 +18323TIP3 H1 9592 8.378 10.034 0.318 -0.5417 0.4996 -0.8940 +18323TIP3 H2 9593 8.326 10.010 0.458 1.9585 -1.1068 -0.1749 +18324TIP3 OH2 9594 6.192 3.150 1.974 -0.0179 -0.1783 0.1225 +18324TIP3 H1 9595 6.216 3.062 1.947 0.8399 -1.3771 4.0434 +18324TIP3 H2 9596 6.260 3.206 1.936 0.4646 -1.4444 -0.9566 +18325TIP3 OH2 9597 1.921 3.762 21.075 0.4944 0.5663 0.1769 +18325TIP3 H1 9598 1.897 3.785 20.986 0.7654 1.0900 0.2384 +18325TIP3 H2 9599 1.843 3.718 21.110 0.0718 1.1448 -0.0314 +18326TIP3 OH2 9600 0.965 8.936 22.352 -0.3684 -0.2154 -0.1126 +18326TIP3 H1 9601 0.988 8.914 22.442 0.2840 -0.0741 -0.2356 +18326TIP3 H2 9602 1.020 8.878 22.299 1.1755 1.4430 -0.4439 +18327TIP3 OH2 9603 11.357 8.540 21.663 0.4145 -0.2942 -0.5927 +18327TIP3 H1 9604 11.282 8.534 21.604 -0.4011 -0.3011 0.4044 +18327TIP3 H2 9605 11.330 8.605 21.728 0.8060 -1.1232 0.4181 +18328TIP3 OH2 9606 5.591 2.312 1.811 0.3807 0.7078 -0.1039 +18328TIP3 H1 9607 5.583 2.350 1.898 1.6149 -0.4766 0.5812 +18328TIP3 H2 9608 5.683 2.288 1.804 -0.2250 -1.7686 -0.6021 +18329TIP3 OH2 9609 4.107 3.220 1.820 0.2526 -0.0309 0.0297 +18329TIP3 H1 9610 4.017 3.200 1.845 -0.0160 0.4360 -0.5432 +18329TIP3 H2 9611 4.105 3.225 1.724 0.6988 0.8381 0.0518 +18330TIP3 OH2 9612 4.406 8.037 0.623 0.3446 -0.1944 0.2829 +18330TIP3 H1 9613 4.485 7.991 0.651 1.4508 0.4652 -1.5591 +18330TIP3 H2 9614 4.366 7.978 0.559 -0.1493 -0.1120 0.5123 +18331TIP3 OH2 9615 0.208 3.889 1.481 0.0838 -0.2216 0.2327 +18331TIP3 H1 9616 0.121 3.873 1.516 0.4612 -2.6173 0.2165 +18331TIP3 H2 9617 0.263 3.899 1.559 -0.0304 0.3336 0.2473 +18332TIP3 OH2 9618 0.190 5.269 1.439 -0.2318 0.1011 -0.0495 +18332TIP3 H1 9619 0.237 5.344 1.402 0.7731 -1.1552 -1.4354 +18332TIP3 H2 9620 0.140 5.235 1.365 -1.2198 -0.2004 0.7465 +18333TIP3 OH2 9621 0.413 9.993 1.898 0.0552 0.3245 -0.0177 +18333TIP3 H1 9622 0.383 9.936 1.827 1.7205 -0.3036 -0.2463 +18333TIP3 H2 9623 0.429 9.934 1.971 -1.3369 0.9307 0.8193 +18334TIP3 OH2 9624 9.129 8.450 2.042 -0.0665 0.6637 -0.1345 +18334TIP3 H1 9625 9.139 8.520 2.106 0.6200 -0.3537 0.9215 +18334TIP3 H2 9626 9.189 8.473 1.971 -0.6679 1.6881 -0.3239 +18335TIP3 OH2 9627 1.075 4.019 21.350 0.2478 -0.1551 0.4396 +18335TIP3 H1 9628 1.098 4.043 21.260 0.6844 -1.8142 0.0720 +18335TIP3 H2 9629 1.050 3.926 21.344 -1.6877 0.2337 1.6988 +18336TIP3 OH2 9630 8.883 10.823 20.680 -0.4451 0.0181 0.4459 +18336TIP3 H1 9631 8.875 10.734 20.714 1.0078 -1.2936 -2.3085 +18336TIP3 H2 9632 8.839 10.820 20.595 -0.0596 1.8222 0.1517 +18337TIP3 OH2 9633 7.913 0.911 0.474 -0.3657 -0.5914 -0.1619 +18337TIP3 H1 9634 8.007 0.897 0.459 0.2104 3.2062 -0.9660 +18337TIP3 H2 9635 7.873 0.899 0.388 0.3036 3.1214 -1.1459 +18338TIP3 OH2 9636 8.880 4.858 1.880 0.2608 -0.3333 -0.3100 +18338TIP3 H1 9637 8.948 4.846 1.813 -0.0772 -1.9218 -0.4017 +18338TIP3 H2 9638 8.807 4.898 1.832 0.4942 -0.2234 -0.5845 +18339TIP3 OH2 9639 2.469 1.084 0.985 0.3531 0.5750 -0.3212 +18339TIP3 H1 9640 2.415 1.052 0.913 0.1582 -0.8102 0.4305 +18339TIP3 H2 9641 2.526 1.011 1.008 1.1186 1.3286 0.2891 +18340TIP3 OH2 9642 6.208 9.028 3.354 -0.2539 0.2531 -0.4675 +18340TIP3 H1 9643 6.236 9.042 3.263 -0.3810 -0.9667 -0.7102 +18340TIP3 H2 9644 6.182 8.936 3.357 -1.5463 0.6231 0.4653 +18341TIP3 OH2 9645 7.884 1.229 0.820 0.1064 0.1372 0.0917 +18341TIP3 H1 9646 7.879 1.324 0.813 -0.6879 -0.0110 -2.2787 +18341TIP3 H2 9647 7.795 1.199 0.805 0.6678 -1.0381 -1.0633 +18342TIP3 OH2 9648 11.204 8.665 1.649 -0.6800 0.6368 0.6253 +18342TIP3 H1 9649 11.132 8.714 1.609 -2.1407 -1.3162 0.7643 +18342TIP3 H2 9650 11.213 8.586 1.596 2.5729 1.5419 -0.4506 +18343TIP3 OH2 9651 3.848 7.303 20.377 -0.8038 0.1902 0.2636 +18343TIP3 H1 9652 3.921 7.248 20.350 0.3822 1.3191 1.0276 +18343TIP3 H2 9653 3.817 7.264 20.458 -1.1339 -0.3589 -0.1228 +18344TIP3 OH2 9654 8.080 4.085 0.618 0.3607 -0.3683 -0.1792 +18344TIP3 H1 9655 7.997 4.053 0.584 0.0876 -0.6935 0.7575 +18344TIP3 H2 9656 8.146 4.030 0.577 0.0587 -0.5912 -0.3718 +18345TIP3 OH2 9657 4.024 2.138 20.680 0.1599 0.1010 -0.6216 +18345TIP3 H1 9658 4.004 2.046 20.699 -0.6065 0.1834 -0.9933 +18345TIP3 H2 9659 3.965 2.161 20.608 0.6831 0.7504 -0.8526 +18346TIP3 OH2 9660 1.817 6.448 1.921 -0.3802 0.2514 0.2573 +18346TIP3 H1 9661 1.886 6.393 1.960 -1.4102 -1.2546 0.0358 +18346TIP3 H2 9662 1.792 6.508 1.991 -0.2623 -0.5655 1.0193 +18347TIP3 OH2 9663 9.912 3.504 3.319 0.2580 0.1233 -0.4531 +18347TIP3 H1 9664 9.841 3.443 3.340 0.6792 0.1787 1.3386 +18347TIP3 H2 9665 9.989 3.449 3.307 0.3683 0.2010 -0.1225 +18348TIP3 OH2 9666 9.836 3.016 2.014 0.6693 -0.0751 0.6560 +18348TIP3 H1 9667 9.826 3.025 1.919 -0.9721 -0.6103 0.7337 +18348TIP3 H2 9668 9.877 3.097 2.042 0.8857 0.2227 -0.4705 +18349TIP3 OH2 9669 5.359 1.812 22.428 1.0034 -0.0583 0.3713 +18349TIP3 H1 9670 5.379 1.899 22.394 0.6383 0.4059 1.3073 +18349TIP3 H2 9671 5.441 1.764 22.421 2.1058 1.3260 2.7068 +18350TIP3 OH2 9672 1.033 11.251 20.279 -0.0144 -0.2893 -0.1707 +18350TIP3 H1 9673 1.081 11.327 20.246 0.2524 -0.1111 0.6050 +18350TIP3 H2 9674 0.970 11.231 20.210 2.0938 -1.4160 -1.9124 +18351TIP3 OH2 9675 7.563 6.205 2.880 0.7356 -0.2649 -0.2940 +18351TIP3 H1 9676 7.523 6.128 2.919 -0.8396 0.6552 -0.0338 +18351TIP3 H2 9677 7.609 6.248 2.952 2.4753 -1.4471 -0.6424 +18352TIP3 OH2 9678 3.772 1.380 21.521 -0.3761 0.2946 0.2892 +18352TIP3 H1 9679 3.737 1.469 21.517 0.8725 0.8757 1.5425 +18352TIP3 H2 9680 3.861 1.387 21.487 -0.7540 -0.7842 -1.0113 +18353TIP3 OH2 9681 2.988 7.281 19.428 -0.0455 0.4925 0.3191 +18353TIP3 H1 9682 2.901 7.245 19.412 -0.2606 1.1729 -0.0816 +18353TIP3 H2 9683 3.048 7.213 19.396 -0.4007 -0.4447 1.6005 +18354TIP3 OH2 9684 4.751 3.581 20.308 -0.1570 -0.3444 0.7914 +18354TIP3 H1 9685 4.674 3.540 20.268 -0.1489 0.8772 -0.5829 +18354TIP3 H2 9686 4.819 3.514 20.305 0.4049 0.1637 -3.0931 +18355TIP3 OH2 9687 7.654 3.550 3.124 -0.4396 0.1250 0.0497 +18355TIP3 H1 9688 7.622 3.472 3.079 0.9608 0.1132 -0.9879 +18355TIP3 H2 9689 7.639 3.622 3.063 -2.5451 0.8645 1.3565 +18356TIP3 OH2 9690 4.946 2.317 4.069 -0.2929 0.4496 -0.3149 +18356TIP3 H1 9691 4.941 2.289 3.978 1.2015 1.0452 -0.6114 +18356TIP3 H2 9692 4.855 2.321 4.098 -0.7064 -1.5225 -1.2148 +18357TIP3 OH2 9693 10.226 9.001 2.719 0.4472 0.0406 -0.3949 +18357TIP3 H1 9694 10.137 8.971 2.736 0.3426 -0.8668 -2.3731 +18357TIP3 H2 9695 10.235 9.079 2.774 -1.2138 -0.4006 0.5808 +18358TIP3 OH2 9696 10.943 3.867 20.826 0.3193 -0.2750 -0.2479 +18358TIP3 H1 9697 10.977 3.956 20.824 -0.5232 0.0603 -0.2149 +18358TIP3 H2 9698 10.940 3.844 20.919 0.3429 -0.2683 -0.2454 +18359TIP3 OH2 9699 0.203 11.398 19.945 0.0206 -0.3218 0.3505 +18359TIP3 H1 9700 0.274 11.373 19.887 -1.3830 0.6732 -1.9372 +18359TIP3 H2 9701 0.151 11.461 19.895 -1.3299 0.5822 2.6816 +18360TIP3 OH2 9702 1.640 8.905 3.367 -0.5778 -0.0859 0.7977 +18360TIP3 H1 9703 1.621 8.864 3.451 -0.9490 0.5828 1.0449 +18360TIP3 H2 9704 1.584 8.859 3.305 -0.6619 -0.2555 0.9960 +18361TIP3 OH2 9705 6.593 2.872 22.022 -0.2781 0.0248 0.1051 +18361TIP3 H1 9706 6.501 2.880 22.048 -0.9898 3.1352 -2.7112 +18361TIP3 H2 9707 6.601 2.927 21.944 3.7029 -1.2448 -0.6192 +18362TIP3 OH2 9708 7.711 6.424 22.167 0.6889 -0.1327 -0.3691 +18362TIP3 H1 9709 7.681 6.505 22.126 1.4093 0.6424 0.5883 +18362TIP3 H2 9710 7.637 6.364 22.160 0.1886 0.5656 -1.1931 +18363TIP3 OH2 9711 0.525 0.552 20.368 0.0099 0.1937 -0.2980 +18363TIP3 H1 9712 0.513 0.579 20.277 -1.6386 0.4300 -0.0366 +18363TIP3 H2 9713 0.516 0.633 20.419 -1.5847 -0.2727 0.2334 +18364TIP3 OH2 9714 0.132 0.562 0.125 -0.1051 0.0942 0.4370 +18364TIP3 H1 9715 0.155 0.476 0.158 1.7414 0.2732 -0.3052 +18364TIP3 H2 9716 0.192 0.577 0.052 0.4305 2.4819 1.2874 +18365TIP3 OH2 9717 10.809 9.650 20.758 0.2059 0.0866 0.5414 +18365TIP3 H1 9718 10.778 9.741 20.760 3.9782 1.5988 4.1116 +18365TIP3 H2 9719 10.777 9.612 20.840 1.1572 -0.8289 0.5026 +18366TIP3 OH2 9720 0.433 0.792 3.255 0.3510 0.0761 -0.0711 +18366TIP3 H1 9721 0.368 0.810 3.322 -0.6782 2.2953 -1.5353 +18366TIP3 H2 9722 0.507 0.754 3.302 -1.3219 -0.9028 1.8859 +18367TIP3 OH2 9723 2.245 2.505 21.582 0.1328 -0.1979 -0.2069 +18367TIP3 H1 9724 2.296 2.526 21.505 0.0366 0.7105 -0.0311 +18367TIP3 H2 9725 2.307 2.511 21.655 0.8886 -3.5982 -0.4041 +18368TIP3 OH2 9726 7.460 6.836 1.387 -0.0764 0.5257 0.3025 +18368TIP3 H1 9727 7.518 6.880 1.324 0.9003 -0.1256 0.7127 +18368TIP3 H2 9728 7.385 6.895 1.395 0.1299 0.9866 -0.8868 +18369TIP3 OH2 9729 6.148 4.502 20.497 0.0638 -0.5537 -0.5861 +18369TIP3 H1 9730 6.203 4.576 20.470 0.1965 -0.0551 0.9024 +18369TIP3 H2 9731 6.198 4.459 20.567 -2.1873 1.2091 2.3996 +18370TIP3 OH2 9732 3.724 0.677 22.323 0.0132 0.0474 0.0855 +18370TIP3 H1 9733 3.697 0.724 22.244 -0.1335 -0.3988 -0.1304 +18370TIP3 H2 9734 3.747 0.590 22.293 0.4617 0.0323 0.4613 +18371TIP3 OH2 9735 10.953 4.678 20.266 0.3237 0.3117 -0.2017 +18371TIP3 H1 9736 10.866 4.710 20.290 -0.5801 -1.3451 -1.0869 +18371TIP3 H2 9737 11.012 4.750 20.289 -1.1550 1.1393 1.2252 +18372TIP3 OH2 9738 2.514 9.831 3.619 0.1705 0.5122 0.0521 +18372TIP3 H1 9739 2.535 9.740 3.637 0.7462 0.7609 0.6661 +18372TIP3 H2 9740 2.593 9.865 3.576 -0.1950 0.6209 -0.5489 +18373TIP3 OH2 9741 2.547 7.145 22.126 0.3818 -0.9027 -0.1021 +18373TIP3 H1 9742 2.507 7.067 22.163 -0.5250 -0.7225 -0.6873 +18373TIP3 H2 9743 2.641 7.128 22.132 0.2152 -1.5994 0.6986 +18374TIP3 OH2 9744 1.014 5.290 22.295 -0.7087 -0.5540 -0.3073 +18374TIP3 H1 9745 0.967 5.370 22.270 -0.3082 0.0718 0.8627 +18374TIP3 H2 9746 1.088 5.321 22.346 0.9282 -1.5369 -1.9769 +18375TIP3 OH2 9747 7.073 2.311 3.219 -0.1682 -0.2768 0.2396 +18375TIP3 H1 9748 7.167 2.293 3.221 -0.2881 -0.8707 0.9575 +18375TIP3 H2 9749 7.035 2.247 3.279 -1.4311 -2.5251 -2.7030 +18376TIP3 OH2 9750 9.425 4.033 19.422 -0.4916 0.3469 -0.1133 +18376TIP3 H1 9751 9.477 3.997 19.350 -1.0016 0.3973 -0.5146 +18376TIP3 H2 9752 9.489 4.064 19.485 -0.0392 -0.0952 -0.3482 +18377TIP3 OH2 9753 5.369 11.073 19.572 0.1629 0.0245 0.0614 +18377TIP3 H1 9754 5.427 10.998 19.558 0.5307 0.3645 -0.2398 +18377TIP3 H2 9755 5.330 11.090 19.486 0.2937 0.3530 0.0646 +18378TIP3 OH2 9756 0.333 2.437 20.936 -0.1720 -0.1131 0.1917 +18378TIP3 H1 9757 0.319 2.383 21.014 1.6881 -1.3478 -0.2698 +18378TIP3 H2 9758 0.259 2.418 20.879 -0.1091 -1.3548 0.5065 +18379TIP3 OH2 9759 4.498 3.379 1.338 -0.8808 -0.3950 0.0402 +18379TIP3 H1 9760 4.540 3.354 1.420 -0.4637 0.3038 0.0470 +18379TIP3 H2 9761 4.554 3.341 1.270 -0.1892 0.5652 0.0482 +18380TIP3 OH2 9762 1.903 3.076 3.850 -0.1351 -0.3074 0.0927 +18380TIP3 H1 9763 1.974 3.057 3.911 -1.6089 -1.7847 1.4154 +18380TIP3 H2 9764 1.882 3.168 3.865 3.4066 1.1862 -2.4873 +18381TIP3 OH2 9765 5.995 3.775 1.619 0.3022 -0.0114 -0.0089 +18381TIP3 H1 9766 6.020 3.732 1.701 -2.0614 -0.8606 0.3358 +18381TIP3 H2 9767 5.970 3.703 1.560 -0.9575 0.7247 -0.4144 +18382TIP3 OH2 9768 6.246 8.305 22.215 -0.1204 0.1623 -0.6105 +18382TIP3 H1 9769 6.165 8.353 22.197 0.4393 0.6201 -2.0534 +18382TIP3 H2 9770 6.316 8.365 22.190 0.7376 0.1767 1.6244 +18383TIP3 OH2 9771 1.656 3.435 2.030 0.5069 -0.0609 0.4509 +18383TIP3 H1 9772 1.655 3.353 2.079 1.4486 -1.4747 -1.7348 +18383TIP3 H2 9773 1.568 3.443 1.993 -0.4496 1.3970 2.8028 +18384TIP3 OH2 9774 7.797 9.529 0.476 -0.3473 -0.3824 -0.1427 +18384TIP3 H1 9775 7.771 9.442 0.506 -0.0505 0.1494 1.8221 +18384TIP3 H2 9776 7.770 9.588 0.547 3.2994 0.5818 0.6767 +18385TIP3 OH2 9777 3.466 9.298 21.701 0.3808 0.5029 -0.8659 +18385TIP3 H1 9778 3.422 9.312 21.617 0.3867 0.7318 -0.8314 +18385TIP3 H2 9779 3.430 9.365 21.759 -0.6704 -0.5464 -0.2687 +18386TIP3 OH2 9780 8.505 8.321 0.136 -0.0869 0.1463 -0.0753 +18386TIP3 H1 9781 8.437 8.381 0.164 0.5854 1.2571 -0.7295 +18386TIP3 H2 9782 8.488 8.306 0.043 -0.0818 -0.4533 0.0149 +18387TIP3 OH2 9783 4.223 6.041 18.739 0.3322 -0.3269 0.7713 +18387TIP3 H1 9784 4.298 6.083 18.781 0.9524 -1.1485 0.5119 +18387TIP3 H2 9785 4.151 6.104 18.749 1.4352 1.1852 -0.3795 +18388TIP3 OH2 9786 1.492 0.559 21.264 -0.0817 -0.0851 -0.1392 +18388TIP3 H1 9787 1.503 0.502 21.340 -0.4083 -0.0851 -0.0921 +18388TIP3 H2 9788 1.431 0.512 21.207 0.5340 -0.3087 -0.6258 +18389TIP3 OH2 9789 9.763 4.637 20.511 0.0958 -0.5835 0.0478 +18389TIP3 H1 9790 9.850 4.650 20.550 -0.4081 1.1400 0.6887 +18389TIP3 H2 9791 9.702 4.658 20.582 -0.8823 3.0187 -1.6091 +18390TIP3 OH2 9792 1.684 3.354 18.396 -0.0562 0.3243 -0.3790 +18390TIP3 H1 9793 1.738 3.340 18.317 -0.0379 -0.1791 -0.2842 +18390TIP3 H2 9794 1.602 3.389 18.363 0.0672 0.4137 -0.5953 +18391TIP3 OH2 9795 5.220 9.779 19.663 -0.1605 -0.3991 0.8359 +18391TIP3 H1 9796 5.258 9.755 19.579 -0.6922 0.2711 0.3925 +18391TIP3 H2 9797 5.223 9.875 19.664 -0.7621 -0.3807 1.2954 +18392TIP3 OH2 9798 11.492 3.676 21.558 -0.5719 0.6146 -0.0254 +18392TIP3 H1 9799 11.438 3.603 21.527 0.0124 0.4816 -0.7554 +18392TIP3 H2 9800 11.523 3.648 21.644 1.1871 -0.8518 -1.0570 +18393TIP3 OH2 9801 7.398 6.414 19.727 -0.8148 0.5042 0.1288 +18393TIP3 H1 9802 7.412 6.508 19.726 -0.1313 0.4096 0.2713 +18393TIP3 H2 9803 7.307 6.403 19.754 -1.9601 1.2187 -3.0350 +18394TIP3 OH2 9804 1.159 2.434 0.901 -0.1740 0.6189 -0.1542 +18394TIP3 H1 9805 1.225 2.392 0.956 0.4072 -0.5442 -1.6658 +18394TIP3 H2 9806 1.076 2.410 0.941 0.1841 -1.2532 -0.4407 +18395TIP3 OH2 9807 6.998 8.685 18.891 0.4213 0.1620 -0.1788 +18395TIP3 H1 9808 7.012 8.593 18.914 -0.9644 -0.3281 -1.1332 +18395TIP3 H2 9809 7.086 8.719 18.876 0.9217 -1.3506 -0.9780 +18396TIP3 OH2 9810 0.016 5.769 20.667 0.3250 0.0312 0.2697 +18396TIP3 H1 9811 -0.029 5.854 20.670 0.2189 -0.0310 0.4314 +18396TIP3 H2 9812 0.058 5.767 20.581 -0.9390 -0.3932 -0.3657 +18397TIP3 OH2 9813 2.698 3.733 3.227 -0.0092 0.6404 0.3173 +18397TIP3 H1 9814 2.700 3.729 3.131 -0.6422 -1.2650 0.3504 +18397TIP3 H2 9815 2.713 3.825 3.247 1.2350 0.8991 -1.5766 +18398TIP3 OH2 9816 9.471 6.275 2.313 0.0411 0.1533 -0.0209 +18398TIP3 H1 9817 9.426 6.284 2.229 -1.6336 -0.3096 0.7835 +18398TIP3 H2 9818 9.444 6.189 2.345 -0.6009 0.9426 1.6743 +18399TIP3 OH2 9819 1.304 9.193 0.602 0.0717 -0.4509 -0.3211 +18399TIP3 H1 9820 1.330 9.212 0.693 -2.1047 0.2642 0.2033 +18399TIP3 H2 9821 1.282 9.100 0.603 -2.5772 0.0814 0.6737 +18400TIP3 OH2 9822 5.413 3.641 18.232 -0.5668 0.2681 -0.7638 +18400TIP3 H1 9823 5.441 3.556 18.199 -0.0371 0.4793 -0.8568 +18400TIP3 H2 9824 5.364 3.680 18.159 -0.3531 0.2641 -0.9104 +18401TIP3 OH2 9825 9.964 9.556 20.358 0.0457 0.0283 -0.4753 +18401TIP3 H1 9826 9.892 9.548 20.296 0.7918 -0.9865 -1.2371 +18401TIP3 H2 9827 10.013 9.475 20.348 0.8320 0.3464 0.6319 +18402TIP3 OH2 9828 9.918 8.227 19.509 0.1580 -0.2411 -0.3913 +18402TIP3 H1 9829 9.912 8.231 19.605 -1.2967 -2.4263 -0.3282 +18402TIP3 H2 9830 9.876 8.308 19.480 -0.0147 0.1219 0.7946 +18403TIP3 OH2 9831 1.215 4.341 2.331 -0.0970 -0.0858 0.0597 +18403TIP3 H1 9832 1.195 4.379 2.417 -0.0682 -1.6766 0.8057 +18403TIP3 H2 9833 1.140 4.284 2.313 0.5907 -0.9027 -0.2674 +18404TIP3 OH2 9834 5.161 0.487 1.629 0.7557 -0.1130 0.3332 +18404TIP3 H1 9835 5.118 0.458 1.710 -0.3079 1.7435 0.4915 +18404TIP3 H2 9836 5.102 0.554 1.594 3.5303 2.7081 0.6088 +18405TIP3 OH2 9837 0.612 5.512 2.741 0.1131 0.3803 -0.1136 +18405TIP3 H1 9838 0.608 5.436 2.682 -1.0274 1.7112 -1.8326 +18405TIP3 H2 9839 0.706 5.526 2.755 0.3521 -1.8381 0.9705 +18406TIP3 OH2 9840 10.698 6.725 20.608 -0.4668 -0.9742 0.0115 +18406TIP3 H1 9841 10.770 6.738 20.547 -1.1699 -1.2884 -0.9187 +18406TIP3 H2 9842 10.739 6.724 20.695 0.6725 -1.4361 -0.5156 +18407TIP3 OH2 9843 10.846 0.690 19.810 -0.0525 0.3140 -0.2742 +18407TIP3 H1 9844 10.868 0.617 19.867 -0.3436 -0.2736 -0.9110 +18407TIP3 H2 9845 10.878 0.767 19.858 0.5576 -0.2446 0.2446 +18408TIP3 OH2 9846 1.848 6.108 21.714 0.3840 0.0190 -0.3376 +18408TIP3 H1 9847 1.831 6.030 21.660 0.0038 0.1685 -0.4367 +18408TIP3 H2 9848 1.777 6.168 21.692 -1.3402 -0.9017 2.2256 +18409TIP3 OH2 9849 3.963 4.627 20.817 -0.0320 0.1333 -0.7405 +18409TIP3 H1 9850 3.988 4.571 20.891 -0.0452 -1.2130 -1.7133 +18409TIP3 H2 9851 4.041 4.630 20.762 0.6893 2.8712 0.3034 +18410TIP3 OH2 9852 2.287 8.433 21.234 0.0995 -0.0456 0.7409 +18410TIP3 H1 9853 2.255 8.366 21.295 -0.3927 1.0304 1.6860 +18410TIP3 H2 9854 2.228 8.427 21.159 0.2516 -0.8711 0.6752 +18411TIP3 OH2 9855 10.346 9.898 1.447 0.2822 0.1241 0.0760 +18411TIP3 H1 9856 10.371 9.914 1.538 -0.4406 -2.2236 0.7623 +18411TIP3 H2 9857 10.300 9.814 1.449 0.0717 0.0960 -2.4422 +18412TIP3 OH2 9858 2.405 10.669 3.956 -0.0279 -0.0490 0.5933 +18412TIP3 H1 9859 2.384 10.730 3.885 -0.5096 -2.4210 -1.4718 +18412TIP3 H2 9860 2.322 10.658 4.002 -1.1727 -2.3310 -1.7669 +18413TIP3 OH2 9861 3.381 3.835 21.070 -0.7370 0.2739 -0.6348 +18413TIP3 H1 9862 3.363 3.895 21.143 -2.9010 -0.2033 -0.7157 +18413TIP3 H2 9863 3.297 3.828 21.024 -0.4169 -2.3761 -0.9421 +18414TIP3 OH2 9864 10.790 1.192 1.919 0.4224 0.5718 -0.6564 +18414TIP3 H1 9865 10.832 1.278 1.928 0.6261 0.7347 -2.5509 +18414TIP3 H2 9866 10.859 1.136 1.883 1.0152 -1.1119 2.7587 +18415TIP3 OH2 9867 11.445 1.302 4.367 0.3060 0.6509 -0.1649 +18415TIP3 H1 9868 11.500 1.290 4.444 -0.6122 -0.4505 0.3317 +18415TIP3 H2 9869 11.441 1.216 4.326 0.6039 1.1715 -1.3473 +18416TIP3 OH2 9870 8.178 11.302 2.660 0.3009 -0.0950 -0.1388 +18416TIP3 H1 9871 8.245 11.352 2.613 1.6548 -0.4952 1.3084 +18416TIP3 H2 9872 8.217 11.284 2.745 -1.4426 -0.8398 0.5317 +18417TIP3 OH2 9873 5.395 10.775 1.194 -0.1129 0.0720 -0.3373 +18417TIP3 H1 9874 5.344 10.726 1.258 0.0890 -0.4479 -0.5709 +18417TIP3 H2 9875 5.438 10.844 1.245 2.6054 -2.2182 0.6968 +18418TIP3 OH2 9876 3.843 5.350 22.414 -0.3116 0.3798 0.0872 +18418TIP3 H1 9877 3.842 5.428 22.358 -2.6003 -0.0099 -0.5037 +18418TIP3 H2 9878 3.929 5.311 22.399 0.3715 2.0610 -0.6206 +18419TIP3 OH2 9879 8.167 9.182 18.255 -0.9859 0.4676 0.1886 +18419TIP3 H1 9880 8.074 9.196 18.273 -1.1126 0.6013 -0.5310 +18419TIP3 H2 9881 8.182 9.227 18.171 -0.1595 0.8700 0.5394 +18420TIP3 OH2 9882 9.334 10.032 1.724 0.5023 -0.1988 -0.6433 +18420TIP3 H1 9883 9.369 10.116 1.694 -1.7700 1.2969 0.6018 +18420TIP3 H2 9884 9.260 10.055 1.780 -0.4210 -3.0557 -0.5076 +18421TIP3 OH2 9885 5.493 10.074 2.091 -0.4590 -0.0031 -0.0146 +18421TIP3 H1 9886 5.584 10.063 2.063 -0.4918 1.1332 -0.6261 +18421TIP3 H2 9887 5.497 10.137 2.163 -0.5035 -2.0066 1.8274 +18422TIP3 OH2 9888 1.056 9.572 1.001 -0.5709 -0.4117 -0.1762 +18422TIP3 H1 9889 1.012 9.656 1.018 0.3203 -0.2551 1.6580 +18422TIP3 H2 9890 1.008 9.509 1.055 -0.2611 -0.7826 -0.3303 +18423TIP3 OH2 9891 6.470 7.052 20.532 -0.2125 0.9122 0.4979 +18423TIP3 H1 9892 6.552 7.004 20.525 -0.3244 0.4321 2.0544 +18423TIP3 H2 9893 6.469 7.086 20.622 -1.5796 1.1613 0.4185 +18424TIP3 OH2 9894 6.580 2.487 22.149 0.0347 -0.2994 0.0781 +18424TIP3 H1 9895 6.637 2.521 22.217 -1.5011 1.3998 0.6033 +18424TIP3 H2 9896 6.536 2.411 22.189 -0.5205 0.4140 0.8530 +18425TIP3 OH2 9897 5.083 8.357 19.725 -0.0268 -0.2156 -0.5547 +18425TIP3 H1 9898 5.027 8.286 19.758 -0.3363 -0.0049 -0.6203 +18425TIP3 H2 9899 5.161 8.313 19.693 1.8140 -0.2661 3.4275 +18426TIP3 OH2 9900 8.247 11.231 1.010 0.4124 -0.6982 0.4878 +18426TIP3 H1 9901 8.191 11.239 1.088 1.5546 -0.0677 1.2647 +18426TIP3 H2 9902 8.329 11.273 1.035 1.3080 -1.7655 -0.5809 +18427TIP3 OH2 9903 5.752 3.344 2.361 -0.0764 0.7910 -0.1358 +18427TIP3 H1 9904 5.750 3.252 2.388 0.7471 0.5877 -0.7262 +18427TIP3 H2 9905 5.660 3.371 2.359 -0.2517 0.3942 1.3919 +18428TIP3 OH2 9906 1.704 9.539 2.241 -0.1598 -0.5538 0.7282 +18428TIP3 H1 9907 1.782 9.567 2.289 0.7892 -0.3854 -0.8204 +18428TIP3 H2 9908 1.713 9.444 2.235 -0.1310 -0.5485 0.6769 +18429TIP3 OH2 9909 10.082 10.074 22.262 -0.3450 -0.1367 -0.0708 +18429TIP3 H1 9910 10.162 10.114 22.227 -1.4612 3.1641 0.8255 +18429TIP3 H2 9911 10.110 10.034 22.345 0.6566 -0.5381 -0.5799 +18430TIP3 OH2 9912 10.280 9.434 1.861 0.2413 0.2712 -0.5166 +18430TIP3 H1 9913 10.330 9.473 1.932 -0.3331 2.9069 -1.4289 +18430TIP3 H2 9914 10.329 9.456 1.782 -1.5702 1.8446 -1.3142 +18431TIP3 OH2 9915 9.485 2.614 20.122 -0.7859 0.5422 -0.6043 +18431TIP3 H1 9916 9.414 2.551 20.118 -1.4199 1.2442 -0.5070 +18431TIP3 H2 9917 9.543 2.581 20.191 -1.2981 0.2695 -0.3042 +18432TIP3 OH2 9918 3.519 9.407 3.423 -0.3153 -0.0844 0.4064 +18432TIP3 H1 9919 3.553 9.489 3.460 0.0750 0.1911 -0.5269 +18432TIP3 H2 9920 3.493 9.355 3.499 -1.2597 1.1933 0.9992 +18433TIP3 OH2 9921 0.183 4.972 2.617 0.0073 0.4479 0.2312 +18433TIP3 H1 9922 0.163 4.888 2.659 1.5182 0.0130 0.1513 +18433TIP3 H2 9923 0.252 5.010 2.672 -0.1401 1.2990 -0.1562 +18434TIP3 OH2 9924 1.700 0.786 1.838 -0.4544 0.7152 -0.4549 +18434TIP3 H1 9925 1.754 0.845 1.891 0.7664 -0.8797 0.1589 +18434TIP3 H2 9926 1.697 0.828 1.752 0.6844 1.4957 -0.1456 +18435TIP3 OH2 9927 2.508 2.448 20.016 0.1606 0.0762 -0.1926 +18435TIP3 H1 9928 2.470 2.401 19.942 3.3070 1.4511 -2.9385 +18435TIP3 H2 9929 2.593 2.406 20.030 -0.1673 0.1323 2.4546 +18436TIP3 OH2 9930 6.476 8.821 2.348 0.0364 -0.1736 -0.3731 +18436TIP3 H1 9931 6.392 8.858 2.325 0.8484 0.8974 -1.7724 +18436TIP3 H2 9932 6.518 8.887 2.403 -0.2111 -0.9250 0.7601 +18437TIP3 OH2 9933 8.005 0.290 2.558 0.4646 -0.4393 0.6195 +18437TIP3 H1 9934 8.050 0.209 2.580 2.2741 0.3366 -0.0447 +18437TIP3 H2 9935 7.956 0.312 2.638 1.2726 -1.3277 1.3878 +18438TIP3 OH2 9936 2.353 5.524 20.899 0.0218 -0.2519 0.1313 +18438TIP3 H1 9937 2.345 5.440 20.853 1.1322 -0.8546 0.9820 +18438TIP3 H2 9938 2.293 5.583 20.852 0.8674 -0.9077 -1.9167 +18439TIP3 OH2 9939 6.343 2.447 19.780 -0.3230 0.3089 0.0787 +18439TIP3 H1 9940 6.285 2.488 19.844 0.2048 2.3328 -0.6339 +18439TIP3 H2 9941 6.318 2.355 19.779 -1.2395 0.4799 2.1934 +18440TIP3 OH2 9942 5.219 7.056 2.798 0.1162 0.2195 -0.1208 +18440TIP3 H1 9943 5.147 7.012 2.752 0.3010 0.7442 -0.9412 +18440TIP3 H2 9944 5.175 7.121 2.854 -0.1101 -0.4124 0.4525 +18441TIP3 OH2 9945 1.241 10.523 21.779 0.0708 0.3020 -0.3276 +18441TIP3 H1 9946 1.164 10.521 21.836 -0.7512 -0.8279 -1.4360 +18441TIP3 H2 9947 1.269 10.615 21.781 -0.6278 0.5185 0.9474 +18442TIP3 OH2 9948 4.023 0.005 20.029 -0.3193 -0.0266 -0.4213 +18442TIP3 H1 9949 3.965 0.013 19.954 -0.8107 3.5459 0.1701 +18442TIP3 H2 9950 3.970 0.034 20.103 0.8736 -1.1828 0.9473 +18443TIP3 OH2 9951 2.734 10.848 22.428 0.1872 0.1220 -0.7514 +18443TIP3 H1 9952 2.707 10.757 22.413 -0.6209 0.6106 -2.6383 +18443TIP3 H2 9953 2.816 10.841 22.477 0.3316 -1.6380 -1.1645 +18444TIP3 OH2 9954 9.609 8.293 0.919 0.3384 0.3833 -0.7855 +18444TIP3 H1 9955 9.699 8.325 0.904 -0.2307 2.3024 -0.4100 +18444TIP3 H2 9956 9.614 8.245 1.001 0.9960 0.6711 -0.6490 +18445TIP3 OH2 9957 2.947 5.747 0.126 -0.0123 -0.1587 0.9656 +18445TIP3 H1 9958 3.016 5.703 0.076 -2.0305 -0.9183 -1.3251 +18445TIP3 H2 9959 2.961 5.840 0.110 0.9765 -0.2479 1.2558 +18446TIP3 OH2 9960 7.987 0.615 18.777 -0.7266 0.1734 0.2266 +18446TIP3 H1 9961 7.937 0.695 18.792 0.9952 1.5013 -0.7285 +18446TIP3 H2 9962 8.071 0.645 18.743 -0.5702 -2.1277 -1.6820 +18447TIP3 OH2 9963 1.971 6.455 2.584 -0.1004 0.3594 -0.0393 +18447TIP3 H1 9964 2.018 6.537 2.599 -0.1725 0.4920 -0.5294 +18447TIP3 H2 9965 1.980 6.439 2.490 -3.0681 1.6432 -0.6497 +18448TIP3 OH2 9966 3.641 0.828 22.114 -0.2140 -0.0610 -0.3679 +18448TIP3 H1 9967 3.657 0.918 22.142 1.0919 0.3047 -2.1310 +18448TIP3 H2 9968 3.670 0.825 22.023 0.1453 -2.3859 -0.2459 +18449TIP3 OH2 9969 2.195 1.489 1.668 -0.3729 -0.7445 0.0360 +18449TIP3 H1 9970 2.107 1.460 1.690 -0.3538 -2.6896 -2.1017 +18449TIP3 H2 9971 2.183 1.571 1.621 -0.8375 0.0492 1.4705 +18450TIP3 OH2 9972 9.485 9.553 2.365 -0.0267 0.1014 -0.1484 +18450TIP3 H1 9973 9.461 9.644 2.385 -1.1192 -0.1713 -0.1807 +18450TIP3 H2 9974 9.412 9.521 2.311 0.3999 -0.7698 -0.2101 +18451TIP3 OH2 9975 10.211 7.839 2.544 -0.1600 -0.2575 0.0181 +18451TIP3 H1 9976 10.131 7.890 2.545 0.6799 1.1443 -1.2303 +18451TIP3 H2 9977 10.182 7.749 2.527 -1.3820 0.4324 -1.7822 +18452TIP3 OH2 9978 7.232 11.390 4.004 0.1480 -0.6267 -0.2196 +18452TIP3 H1 9979 7.266 11.303 4.025 0.2938 -0.5569 -0.1622 +18452TIP3 H2 9980 7.137 11.381 4.012 0.1239 -0.9413 -0.8375 +18453TIP3 OH2 9981 10.175 7.705 3.471 -0.2069 0.5222 0.2422 +18453TIP3 H1 9982 10.230 7.783 3.479 0.1562 0.2373 0.5416 +18453TIP3 H2 9983 10.109 7.714 3.539 -0.1495 0.5565 0.2922 +18454TIP3 OH2 9984 10.465 2.333 2.123 -0.4289 0.0595 -0.0410 +18454TIP3 H1 9985 10.390 2.338 2.063 -0.4639 0.5558 0.0384 +18454TIP3 H2 9986 10.497 2.423 2.128 0.0992 -0.1284 0.0228 +18455TIP3 OH2 9987 11.262 2.574 19.955 0.0287 -0.3443 0.7285 +18455TIP3 H1 9988 11.193 2.508 19.955 0.3827 -0.7394 1.6802 +18455TIP3 H2 9989 11.309 2.559 20.037 -0.4329 1.6807 1.4279 +18456TIP3 OH2 9990 2.133 5.596 0.085 -0.1837 0.2257 -0.0244 +18456TIP3 H1 9991 2.039 5.610 0.095 -0.0444 1.7962 -0.6951 +18456TIP3 H2 9992 2.140 5.529 0.017 -0.8267 -1.2265 1.2849 +18457TIP3 OH2 9993 9.060 4.831 20.838 0.0391 -0.3272 0.5218 +18457TIP3 H1 9994 9.057 4.828 20.933 -1.4124 0.4309 0.5372 +18457TIP3 H2 9995 9.127 4.896 20.818 0.3648 -0.5067 1.0240 +18458TIP3 OH2 9996 6.637 10.158 2.415 -0.5222 -0.0741 -0.1250 +18458TIP3 H1 9997 6.624 10.063 2.410 -2.4736 0.1916 -0.9047 +18458TIP3 H2 9998 6.622 10.189 2.326 2.0714 0.7992 -0.3327 +18459TIP3 OH2 9999 6.466 3.253 1.174 0.4738 0.0184 0.2940 +18459TIP3 H110000 6.510 3.229 1.093 -2.3091 -2.3449 -0.7142 +18459TIP3 H210001 6.407 3.324 1.149 0.1648 -0.1899 0.4259 +18460TIP3 OH210002 4.235 5.006 0.084 -0.2132 0.9503 0.0484 +18460TIP3 H110003 4.225 5.090 0.039 -1.8978 0.7546 -0.0078 +18460TIP3 H210004 4.167 4.951 0.046 1.9701 -1.0404 -1.1822 +18461TIP3 OH210005 3.779 3.883 1.158 0.2833 -0.2859 -1.0267 +18461TIP3 H110006 3.735 3.839 1.085 -2.3776 -0.4318 0.5102 +18461TIP3 H210007 3.758 3.975 1.146 0.7423 -0.1783 -1.0093 +18462TIP3 OH210008 5.114 8.530 20.060 0.2586 -0.8917 -0.2278 +18462TIP3 H110009 5.097 8.511 19.967 -3.2133 -1.5664 0.3930 +18462TIP3 H210010 5.162 8.453 20.091 0.4158 -1.2122 -1.2114 +18463TIP3 OH210011 4.614 9.821 2.101 -0.4407 0.6209 0.0108 +18463TIP3 H110012 4.653 9.897 2.057 0.1180 1.1423 1.3570 +18463TIP3 H210013 4.613 9.845 2.193 -0.5057 -0.9208 0.4287 +18464TIP3 OH210014 11.283 10.344 22.317 0.2579 -0.3889 0.0148 +18464TIP3 H110015 11.247 10.357 22.405 -0.4981 2.1705 -0.5901 +18464TIP3 H210016 11.206 10.345 22.259 0.7571 -1.8511 -0.7379 +18465TIP3 OH210017 6.948 5.726 0.582 0.3408 0.3901 0.6001 +18465TIP3 H110018 6.915 5.636 0.575 -0.1981 0.6791 -0.8666 +18465TIP3 H210019 6.977 5.734 0.673 -0.5091 -0.9543 1.0094 +18466TIP3 OH210020 8.343 3.858 3.449 -0.0225 0.0855 -0.0243 +18466TIP3 H110021 8.300 3.845 3.534 -0.6766 -0.2053 -0.3913 +18466TIP3 H210022 8.334 3.952 3.432 -0.7058 -0.0075 -0.1926 +18467TIP3 OH210023 9.951 1.034 2.473 -0.1609 0.2388 -0.2620 +18467TIP3 H110024 9.893 0.990 2.535 -0.9942 -0.0185 -1.1905 +18467TIP3 H210025 9.899 1.108 2.440 0.9676 1.5595 0.7610 +18468TIP3 OH210026 4.023 2.961 3.504 0.4174 -0.0674 -0.2995 +18468TIP3 H110027 3.962 2.959 3.578 0.2717 -0.5639 -0.4340 +18468TIP3 H210028 4.028 2.871 3.474 -2.0304 0.5003 -2.9116 +18469TIP3 OH210029 8.832 9.887 20.102 0.0240 -0.3114 0.6127 +18469TIP3 H110030 8.913 9.934 20.083 -0.7459 0.3324 -1.3445 +18469TIP3 H210031 8.860 9.799 20.125 1.2515 -0.4070 -1.0964 +18470TIP3 OH210032 9.111 2.301 2.879 -0.0451 -0.4462 0.7874 +18470TIP3 H110033 9.024 2.332 2.852 0.8732 0.6064 -1.1129 +18470TIP3 H210034 9.157 2.380 2.907 0.4014 -0.9743 1.6072 +18471TIP3 OH210035 4.632 4.924 20.061 -0.4458 -0.3199 -0.2966 +18471TIP3 H110036 4.557 4.981 20.046 0.2318 0.8305 0.5409 +18471TIP3 H210037 4.669 4.909 19.974 0.7812 2.5296 -0.3549 +18472TIP3 OH210038 6.192 9.144 22.493 0.4352 0.2613 -0.0115 +18472TIP3 H110039 6.161 9.127 22.404 -0.7215 -0.7788 0.5610 +18472TIP3 H210040 6.286 9.160 22.483 0.3734 -0.1431 -1.3820 +18473TIP3 OH210041 6.729 0.289 20.909 -0.1208 -0.5770 0.3406 +18473TIP3 H110042 6.766 0.311 20.824 -1.1282 1.3572 0.3450 +18473TIP3 H210043 6.658 0.352 20.921 -0.3949 -1.1965 2.3542 +18474TIP3 OH210044 4.116 3.072 20.232 0.2512 0.5512 0.5955 +18474TIP3 H110045 4.119 3.091 20.139 -0.2260 -0.5907 0.3298 +18474TIP3 H210046 4.207 3.079 20.261 1.2087 -3.3336 -0.8835 +18475TIP3 OH210047 2.923 0.775 22.081 -0.1826 -0.0816 -0.2239 +18475TIP3 H110048 2.969 0.766 21.998 0.5991 1.1235 0.0440 +18475TIP3 H210049 2.918 0.686 22.117 -0.2101 -0.5556 -1.3814 +18476TIP3 OH210050 2.728 9.136 0.349 0.5054 -0.2880 0.1756 +18476TIP3 H110051 2.681 9.084 0.414 0.6856 0.9154 1.3188 +18476TIP3 H210052 2.723 9.226 0.383 -0.4139 0.5911 -2.0620 +18477TIP3 OH210053 6.340 5.281 3.176 0.3870 0.1128 -0.1667 +18477TIP3 H110054 6.272 5.238 3.227 0.3461 0.5234 0.1316 +18477TIP3 H210055 6.356 5.222 3.102 0.5957 -0.5895 0.4233 +18478TIP3 OH210056 7.514 8.745 0.192 0.0042 -0.1727 0.2620 +18478TIP3 H110057 7.529 8.813 0.258 -0.5427 0.5603 -0.3515 +18478TIP3 H210058 7.442 8.779 0.139 -0.6492 -1.4858 0.2761 +18479TIP3 OH210059 5.296 9.653 22.308 0.9378 0.1692 0.2062 +18479TIP3 H110060 5.256 9.592 22.246 0.5511 2.8879 -2.4800 +18479TIP3 H210061 5.223 9.707 22.340 1.4527 0.1956 1.4017 +18480TIP3 OH210062 1.933 0.033 19.350 -0.5284 -0.1687 -0.6554 +18480TIP3 H110063 1.935 0.122 19.385 -0.5304 -0.6359 0.5965 +18480TIP3 H210064 1.845 0.001 19.371 0.1047 -1.1260 0.7090 +18481TIP3 OH210065 1.413 3.503 18.528 0.0119 -0.1953 -0.7981 +18481TIP3 H110066 1.375 3.584 18.561 -0.3997 -0.4050 -0.7495 +18481TIP3 H210067 1.360 3.480 18.452 0.9776 0.3054 -1.6498 +18482TIP3 OH210068 3.584 2.015 20.140 0.4758 -0.3640 0.0900 +18482TIP3 H110069 3.521 2.021 20.212 0.6538 -0.3401 0.2454 +18482TIP3 H210070 3.618 2.104 20.131 2.2679 -0.8076 1.6271 +18483TIP3 OH210071 4.458 10.370 20.171 0.0880 -0.1243 -0.1996 +18483TIP3 H110072 4.373 10.360 20.215 -0.7159 0.3343 -1.5722 +18483TIP3 H210073 4.435 10.379 20.078 1.3973 2.9763 -0.3332 +18484TIP3 OH210074 10.117 0.215 0.748 -0.0602 -0.4355 0.2733 +18484TIP3 H110075 10.192 0.218 0.808 0.3304 -0.3192 -0.2197 +18484TIP3 H210076 10.073 0.132 0.769 0.6042 -0.8369 0.0912 +18485TIP3 OH210077 0.122 7.782 0.393 0.7225 -0.1804 0.5414 +18485TIP3 H110078 0.151 7.764 0.304 0.3517 1.9008 -0.0735 +18485TIP3 H210079 0.068 7.706 0.418 1.3930 -1.0933 -0.7275 +18486TIP3 OH210080 1.429 7.763 21.819 0.5390 0.4874 0.2535 +18486TIP3 H110081 1.405 7.838 21.765 0.7592 1.0268 0.8941 +18486TIP3 H210082 1.485 7.710 21.763 -0.2872 0.3768 -0.4831 +18487TIP3 OH210083 1.188 6.810 2.938 -0.2726 -0.6761 0.5873 +18487TIP3 H110084 1.224 6.765 2.862 0.2854 -0.0217 0.4527 +18487TIP3 H210085 1.117 6.754 2.968 0.2334 -1.5053 0.2666 +18488TIP3 OH210086 4.686 8.616 2.928 0.6221 -0.1141 -0.3754 +18488TIP3 H110087 4.776 8.609 2.960 0.8400 -1.8742 -1.2637 +18488TIP3 H210088 4.691 8.683 2.859 0.7951 1.2894 0.9289 +18489TIP3 OH210089 3.130 1.385 3.566 -0.5753 -0.6233 0.0704 +18489TIP3 H110090 3.150 1.310 3.509 -2.5472 0.1153 -1.7202 +18489TIP3 H210091 3.076 1.348 3.636 0.3425 -1.2275 0.4835 +18490TIP3 OH210092 4.695 7.391 3.246 0.1017 -0.0693 -0.2661 +18490TIP3 H110093 4.711 7.485 3.240 0.8679 0.1237 2.8848 +18490TIP3 H210094 4.622 7.375 3.186 -1.6158 3.0043 0.7654 +18491TIP3 OH210095 2.966 7.666 3.062 0.7988 -0.4562 -0.4159 +18491TIP3 H110096 3.053 7.630 3.046 0.6930 -0.5103 -0.8828 +18491TIP3 H210097 2.927 7.675 2.975 -0.0485 -1.3916 -0.1517 +18492TIP3 OH210098 1.117 9.276 20.865 0.3035 0.2559 0.0838 +18492TIP3 H110099 1.041 9.222 20.845 1.4877 -0.9676 -1.4156 +18492TIP3 H210100 1.173 9.268 20.787 1.4211 2.0811 0.6377 +18493TIP3 OH210101 0.309 6.128 19.302 -0.0280 -0.3879 0.0038 +18493TIP3 H110102 0.381 6.153 19.360 0.9021 -0.4314 -1.1034 +18493TIP3 H210103 0.352 6.105 19.220 -1.1597 -2.1251 -0.1441 +18494TIP3 OH210104 4.343 2.920 3.252 -0.2034 -0.4092 0.4500 +18494TIP3 H110105 4.327 2.829 3.229 -0.0695 -0.3127 -0.0459 +18494TIP3 H210106 4.437 2.932 3.238 -0.3010 -0.0725 0.0522 +18495TIP3 OH210107 1.794 11.095 21.765 -0.1174 0.2098 -0.6971 +18495TIP3 H110108 1.874 11.115 21.717 1.1324 -0.7568 0.9106 +18495TIP3 H210109 1.811 11.012 21.808 -1.8795 0.1369 -0.0458 +18496TIP3 OH210110 10.269 7.687 18.635 -0.1805 -0.1998 0.0052 +18496TIP3 H110111 10.273 7.650 18.546 -0.2932 -2.8939 1.0102 +18496TIP3 H210112 10.176 7.706 18.648 -0.4608 -1.5798 0.1632 +18497TIP3 OH210113 10.623 1.218 3.061 0.1157 0.2458 -0.3979 +18497TIP3 H110114 10.675 1.224 2.982 1.1063 0.0163 0.2181 +18497TIP3 H210115 10.538 1.184 3.032 0.8113 -0.8486 -1.2131 +18498TIP3 OH210116 11.034 9.302 20.521 -0.0284 0.7857 0.3617 +18498TIP3 H110117 10.969 9.372 20.530 -0.1178 0.6904 0.4422 +18498TIP3 H210118 11.108 9.344 20.476 -0.2367 0.8323 0.0663 +18499TIP3 OH210119 3.894 1.884 2.186 0.2173 0.1800 -1.2453 +18499TIP3 H110120 3.973 1.904 2.136 0.9283 -0.3267 -0.3494 +18499TIP3 H210121 3.921 1.818 2.249 -0.2536 1.9749 0.9359 +18500TIP3 OH210122 3.120 7.756 22.175 0.1176 0.3516 0.1346 +18500TIP3 H110123 3.037 7.745 22.128 0.2652 0.3999 -0.1418 +18500TIP3 H210124 3.098 7.809 22.251 0.1701 1.6432 -0.7248 +18501TIP3 OH210125 8.877 7.310 19.503 0.5416 -0.3813 -0.1364 +18501TIP3 H110126 8.872 7.331 19.596 -1.6690 1.2386 -0.5321 +18501TIP3 H210127 8.797 7.260 19.485 -0.4940 1.6563 -1.6168 +18502TIP3 OH210128 2.280 2.302 21.163 0.7696 0.2091 0.1628 +18502TIP3 H110129 2.327 2.385 21.163 -0.0583 0.6941 1.2017 +18502TIP3 H210130 2.240 2.297 21.249 -2.4051 0.5687 -1.1584 +18503TIP3 OH210131 7.459 8.491 1.649 0.2450 -0.2232 0.4086 +18503TIP3 H110132 7.380 8.540 1.625 -0.1420 -1.1043 -0.1458 +18503TIP3 H210133 7.448 8.406 1.609 0.4859 -1.1062 2.1049 +18504TIP3 OH210134 7.821 5.592 19.393 0.2123 0.0519 -0.2626 +18504TIP3 H110135 7.859 5.679 19.399 0.9133 -0.3309 1.1777 +18504TIP3 H210136 7.733 5.601 19.429 -0.8318 0.7313 -2.7325 +18505TIP3 OH210137 2.104 10.913 2.475 0.1267 0.0987 0.1029 +18505TIP3 H110138 2.011 10.929 2.491 0.0046 -1.0071 0.5486 +18505TIP3 H210139 2.130 10.986 2.418 -1.1275 0.1533 -0.4483 +18506TIP3 OH210140 9.147 4.275 1.039 -0.6399 0.1053 0.5345 +18506TIP3 H110141 9.222 4.218 1.057 -1.9577 -1.1164 2.5564 +18506TIP3 H210142 9.091 4.224 0.981 -0.8675 0.1662 0.6984 +18507TIP3 OH210143 11.371 3.038 19.689 0.4468 -0.6741 0.5000 +18507TIP3 H110144 11.288 3.005 19.655 -1.0915 1.1682 2.1723 +18507TIP3 H210145 11.363 3.029 19.784 0.4568 3.0416 0.9915 +18508TIP3 OH210146 2.191 0.135 21.735 -0.1420 0.0064 -0.2995 +18508TIP3 H110147 2.197 0.097 21.823 -3.4669 1.4974 0.7495 +18508TIP3 H210148 2.254 0.207 21.735 0.4032 -0.4484 0.5935 +18509TIP3 OH210149 6.780 3.447 21.152 -0.4577 0.3995 0.1962 +18509TIP3 H110150 6.799 3.538 21.171 -0.5175 0.5297 -0.3422 +18509TIP3 H210151 6.698 3.449 21.102 -0.6323 0.0269 0.4629 +18510TIP3 OH210152 1.807 0.170 0.636 -0.5299 0.2602 -0.6859 +18510TIP3 H110153 1.855 0.110 0.579 -0.2649 0.9637 -1.2147 +18510TIP3 H210154 1.730 0.197 0.585 0.2670 1.7399 -1.1803 +18511TIP3 OH210155 2.507 10.833 19.165 0.5648 -0.9513 0.1353 +18511TIP3 H110156 2.427 10.789 19.137 0.1746 -1.3058 1.6774 +18511TIP3 H210157 2.567 10.762 19.190 -0.1845 -0.7097 2.9533 +18512TIP3 OH210158 2.351 8.955 2.718 -0.3877 0.2798 -0.1921 +18512TIP3 H110159 2.297 8.880 2.742 -0.4514 0.2520 -0.4260 +18512TIP3 H210160 2.401 8.925 2.642 -1.8001 1.0973 -1.4941 +18513TIP3 OH210161 10.506 10.035 3.261 0.6737 0.0142 0.2594 +18513TIP3 H110162 10.548 10.121 3.261 0.4788 0.1114 0.6054 +18513TIP3 H210163 10.414 10.054 3.276 0.0929 -0.0164 -2.6776 +18514TIP3 OH210164 9.850 11.304 2.880 0.5847 -0.1338 0.1042 +18514TIP3 H110165 9.941 11.277 2.884 0.7747 -0.2590 -2.9178 +18514TIP3 H210166 9.853 11.400 2.888 0.9669 -0.1443 0.0799 +18515TIP3 OH210167 6.796 9.082 22.006 0.4002 0.1621 -0.1118 +18515TIP3 H110168 6.847 9.028 21.947 0.8751 -0.9573 1.2751 +18515TIP3 H210169 6.706 9.051 21.996 0.1938 1.0451 -1.3533 +18516TIP3 OH210170 0.015 8.223 2.036 -0.5662 0.0606 -0.1167 +18516TIP3 H110171 0.107 8.204 2.018 -0.1381 0.6912 1.2517 +18516TIP3 H210172 -0.029 8.138 2.027 0.5107 -0.6900 1.2630 +18517TIP3 OH210173 10.124 8.560 0.786 0.0537 0.3715 0.1950 +18517TIP3 H110174 10.189 8.514 0.732 -0.3354 0.0659 -0.0221 +18517TIP3 H210175 10.140 8.527 0.875 -0.2007 -0.1705 0.0467 +18518TIP3 OH210176 10.499 1.122 20.834 -0.4857 0.5454 -0.4029 +18518TIP3 H110177 10.502 1.165 20.919 0.8730 0.7839 -0.5446 +18518TIP3 H210178 10.476 1.191 20.772 -1.9533 0.2696 -0.1800 +18519TIP3 OH210179 9.682 7.182 2.147 -0.1209 -0.5296 -0.2679 +18519TIP3 H110180 9.732 7.255 2.183 -1.1513 0.8038 -1.4518 +18519TIP3 H210181 9.749 7.120 2.116 0.7769 0.3369 -0.1060 +18520TIP3 OH210182 8.635 8.211 20.748 -0.2262 0.1946 -0.0480 +18520TIP3 H110183 8.575 8.150 20.790 1.2044 -0.1120 1.6577 +18520TIP3 H210184 8.643 8.179 20.658 -3.0158 0.6052 -0.5330 +18521TIP3 OH210185 0.246 7.600 20.980 -0.4044 -0.2225 0.3379 +18521TIP3 H110186 0.313 7.655 20.940 0.3068 -0.9234 0.5580 +18521TIP3 H210187 0.163 7.641 20.953 0.0948 0.4344 -0.2414 +18522TIP3 OH210188 0.125 0.257 19.032 0.2200 -0.0675 -0.3544 +18522TIP3 H110189 0.081 0.250 18.948 -2.0354 -1.7701 0.8772 +18522TIP3 H210190 0.205 0.205 19.022 -0.6516 -1.3048 -1.0745 +18523TIP3 OH210191 11.186 7.149 2.766 -0.3821 0.2931 0.1219 +18523TIP3 H110192 11.206 7.096 2.843 -1.2601 0.1939 0.2974 +18523TIP3 H210193 11.094 7.129 2.747 -0.2350 0.4653 -0.8340 +18524TIP3 OH210194 10.035 8.784 2.787 -0.1396 0.2193 0.0053 +18524TIP3 H110195 9.953 8.808 2.828 0.9910 2.0343 1.3593 +18524TIP3 H210196 10.019 8.793 2.693 -1.2341 1.4356 0.2863 +18525TIP3 OH210197 4.810 5.128 3.713 0.2036 -0.6747 0.1294 +18525TIP3 H110198 4.818 5.081 3.795 0.1061 -0.9838 -0.0384 +18525TIP3 H210199 4.754 5.203 3.733 0.0825 -0.8149 0.3136 +18526TIP3 OH210200 10.425 4.174 22.539 -0.3058 -0.0327 -0.1247 +18526TIP3 H110201 10.495 4.229 22.504 0.2726 -0.9639 -0.4887 +18526TIP3 H210202 10.381 4.140 22.461 0.1630 -1.0912 0.0546 +18527TIP3 OH210203 7.414 10.778 22.264 0.3364 -0.6122 -0.4126 +18527TIP3 H110204 7.437 10.831 22.341 1.3552 -1.0340 -0.4056 +18527TIP3 H210205 7.490 10.788 22.205 0.9150 -2.6813 -0.0809 +18528TIP3 OH210206 5.711 7.206 19.881 0.2023 0.2537 -0.7227 +18528TIP3 H110207 5.687 7.155 19.958 2.1056 0.8223 0.3011 +18528TIP3 H210208 5.705 7.144 19.808 0.5876 -0.9130 0.2089 +18529TIP3 OH210209 1.604 0.419 0.903 -0.1031 0.2402 0.5829 +18529TIP3 H110210 1.530 0.396 0.958 -0.1025 -0.2372 0.3923 +18529TIP3 H210211 1.565 0.453 0.823 -0.2602 -2.8888 -0.8305 +18530TIP3 OH210212 10.314 10.358 4.053 -0.0604 0.4290 -0.1017 +18530TIP3 H110213 10.270 10.443 4.065 0.3057 0.5937 0.1011 +18530TIP3 H210214 10.306 10.315 4.138 0.0454 0.3982 -0.1074 +18531TIP3 OH210215 4.605 8.914 21.399 0.2142 -0.0504 0.7928 +18531TIP3 H110216 4.595 8.885 21.308 -0.2506 0.2681 0.7386 +18531TIP3 H210217 4.547 8.990 21.407 1.0584 0.5957 1.0574 +18532TIP3 OH210218 7.237 5.221 19.186 -0.2067 -0.1808 0.0063 +18532TIP3 H110219 7.147 5.200 19.162 0.2551 -1.3885 -0.7569 +18532TIP3 H210220 7.230 5.263 19.271 -1.3847 -1.6482 0.6760 +18533TIP3 OH210221 0.438 3.631 18.789 -0.0914 0.3781 -0.3677 +18533TIP3 H110222 0.425 3.553 18.735 -0.3756 1.8401 -2.5585 +18533TIP3 H210223 0.349 3.658 18.813 -0.4595 2.3637 -3.3291 +18534TIP3 OH210224 8.441 6.048 0.346 -0.4615 -0.1681 -0.2952 +18534TIP3 H110225 8.372 6.093 0.296 -0.0222 1.2451 0.3042 +18534TIP3 H210226 8.441 5.959 0.312 -3.1092 -0.4470 0.2066 +18535TIP3 OH210227 11.333 7.114 3.351 -0.1483 0.0090 0.1710 +18535TIP3 H110228 11.306 7.024 3.334 1.5503 -0.2025 -1.8044 +18535TIP3 H210229 11.255 7.157 3.385 -1.6373 -1.6257 -1.0171 +18536TIP3 OH210230 3.671 1.851 1.884 -0.3464 -0.4886 -0.0805 +18536TIP3 H110231 3.597 1.877 1.829 -0.0627 0.6775 0.0585 +18536TIP3 H210232 3.656 1.897 1.967 0.7555 0.1148 -0.2004 +18537TIP3 OH210233 6.071 0.247 0.715 -0.3714 -0.2028 0.1018 +18537TIP3 H110234 6.041 0.156 0.723 -1.4706 0.0917 -0.3788 +18537TIP3 H210235 6.113 0.250 0.629 -3.0273 0.4079 -1.2705 +18538TIP3 OH210236 4.836 2.996 19.369 0.0482 -0.6932 0.3569 +18538TIP3 H110237 4.741 2.998 19.377 0.0571 -0.7655 0.4830 +18538TIP3 H210238 4.854 3.039 19.286 -0.0552 -0.1195 0.6264 +18539TIP3 OH210239 4.163 3.469 2.155 -0.0053 0.1706 -0.2938 +18539TIP3 H110240 4.131 3.511 2.075 -1.3417 -1.3499 -0.6047 +18539TIP3 H210241 4.088 3.419 2.187 -0.3336 2.4770 3.1879 +18540TIP3 OH210242 1.594 6.000 18.688 0.4836 -0.2033 0.1108 +18540TIP3 H110243 1.509 6.043 18.684 -0.1240 -1.3490 0.4066 +18540TIP3 H210244 1.648 6.059 18.740 -0.1311 0.5113 -0.0440 +18541TIP3 OH210245 3.150 0.944 19.088 0.1537 -0.6813 -0.0511 +18541TIP3 H110246 3.127 0.853 19.070 -0.8398 -0.2897 -0.9445 +18541TIP3 H210247 3.127 0.990 19.007 -2.7122 0.9051 1.5207 +18542TIP3 OH210248 11.478 9.940 1.916 0.7255 0.4837 -0.2277 +18542TIP3 H110249 11.483 9.955 1.822 1.1401 1.7853 -0.0249 +18542TIP3 H210250 11.559 9.979 1.951 -0.4188 1.9687 0.8868 +18543TIP3 OH210251 11.092 10.048 22.054 -0.0536 -0.7094 0.7305 +18543TIP3 H110252 10.997 10.047 22.051 -0.0421 -0.5653 0.2274 +18543TIP3 H210253 11.117 9.956 22.062 -0.2800 -0.6330 3.0184 +18544TIP3 OH210254 4.097 0.914 20.589 -0.3233 -0.2728 0.5957 +18544TIP3 H110255 4.124 0.983 20.528 -1.6361 0.1241 0.4166 +18544TIP3 H210256 4.176 0.864 20.606 0.0970 -0.4337 -1.4995 +18545TIP3 OH210257 5.792 9.237 19.561 0.2319 -0.3790 0.0440 +18545TIP3 H110258 5.811 9.320 19.606 -0.9671 0.5537 -1.0854 +18545TIP3 H210259 5.863 9.228 19.497 0.3259 -0.2029 0.1210 +18546TIP3 OH210260 8.042 0.599 2.778 0.5142 -0.3285 0.4678 +18546TIP3 H110261 7.955 0.612 2.740 -0.0375 -0.7161 1.5471 +18546TIP3 H210262 8.091 0.551 2.711 0.8343 2.3149 -1.3309 +18547TIP3 OH210263 4.151 6.166 2.702 0.4808 0.3928 -0.1148 +18547TIP3 H110264 4.078 6.221 2.674 0.1029 -0.0653 -0.0420 +18547TIP3 H210265 4.178 6.204 2.785 0.9831 1.1742 -0.6182 +18548TIP3 OH210266 4.860 9.044 19.733 -0.0408 0.6275 -0.1907 +18548TIP3 H110267 4.919 9.064 19.806 -0.1431 0.1725 0.0139 +18548TIP3 H210268 4.898 8.966 19.692 -0.2687 0.5829 -0.3169 +18549TIP3 OH210269 2.588 2.261 1.355 -0.0245 0.5131 -0.2696 +18549TIP3 H110270 2.526 2.241 1.425 -1.0175 1.9640 -0.6985 +18549TIP3 H210271 2.625 2.346 1.379 0.4619 0.4966 -0.9354 +18550TIP3 OH210272 6.063 3.528 1.516 0.4543 -0.2235 -0.3158 +18550TIP3 H110273 5.996 3.520 1.448 0.1317 -0.9158 0.0813 +18550TIP3 H210274 6.146 3.519 1.468 0.2652 0.4403 -0.7786 +18551TIP3 OH210275 2.219 3.116 20.461 -0.0797 -0.0360 0.2096 +18551TIP3 H110276 2.270 3.103 20.381 0.2117 -1.1016 0.5559 +18551TIP3 H210277 2.282 3.151 20.525 -0.1469 0.1363 0.1810 +18552TIP3 OH210278 2.883 8.775 2.850 -0.3969 0.6986 0.0214 +18552TIP3 H110279 2.968 8.783 2.808 0.7843 1.0752 2.3492 +18552TIP3 H210280 2.844 8.862 2.842 0.6704 1.3331 1.3648 +18553TIP3 OH210281 8.523 5.624 19.502 0.1275 0.6180 0.4556 +18553TIP3 H110282 8.606 5.647 19.462 -0.4470 -2.2237 -2.8550 +18553TIP3 H210283 8.528 5.530 19.516 -2.1437 0.5288 1.1434 +18554TIP3 OH210284 9.299 3.308 3.142 -0.1383 0.5824 -0.2295 +18554TIP3 H110285 9.313 3.403 3.137 -0.6037 0.6466 -0.3967 +18554TIP3 H210286 9.372 3.271 3.094 1.4520 0.7333 1.9142 +18555TIP3 OH210287 5.511 9.819 0.384 0.6531 -0.2152 -0.2969 +18555TIP3 H110288 5.546 9.802 0.296 1.7681 -0.2760 0.1377 +18555TIP3 H210289 5.441 9.755 0.395 -1.1670 1.3396 -2.0456 +18556TIP3 OH210290 6.305 10.349 21.126 0.0534 0.0027 0.1772 +18556TIP3 H110291 6.228 10.311 21.083 -0.0572 2.1457 -1.6996 +18556TIP3 H210292 6.294 10.444 21.116 2.8813 0.3936 -0.0654 +18557TIP3 OH210293 4.501 8.075 21.233 -0.3163 0.1465 -0.0455 +18557TIP3 H110294 4.419 8.122 21.218 -1.0805 -0.8785 0.7273 +18557TIP3 H210295 4.552 8.133 21.290 -0.5132 0.7867 -0.5124 +18558TIP3 OH210296 0.164 9.022 20.905 -0.2758 -0.1349 0.0838 +18558TIP3 H110297 0.076 9.057 20.919 0.3478 0.6011 2.6799 +18558TIP3 H210298 0.175 8.955 20.972 1.0105 -0.5432 -0.4934 +18559TIP3 OH210299 6.791 2.948 0.549 0.3181 0.6516 0.2046 +18559TIP3 H110300 6.705 2.943 0.507 -0.2055 2.0103 1.0208 +18559TIP3 H210301 6.775 2.921 0.640 0.6225 1.4653 0.5094 +18560TIP3 OH210302 4.756 7.643 21.086 0.1599 0.2452 0.7352 +18560TIP3 H110303 4.752 7.737 21.066 0.0482 -0.0815 -0.9112 +18560TIP3 H210304 4.679 7.606 21.042 0.4055 -0.6764 1.0615 +18561TIP3 OH210305 3.470 4.601 3.135 0.1299 -0.5089 0.3903 +18561TIP3 H110306 3.479 4.506 3.130 -1.8564 -0.8753 2.1124 +18561TIP3 H210307 3.395 4.621 3.077 -0.4095 -0.2203 1.1680 +18562TIP3 OH210308 0.091 0.588 19.817 -0.2918 -0.2318 0.4367 +18562TIP3 H110309 0.166 0.541 19.780 0.7952 0.0391 2.2033 +18562TIP3 H210310 0.063 0.647 19.746 2.6266 1.3112 0.4378 +18563TIP3 OH210311 3.882 0.931 3.340 0.7434 0.2056 -0.5225 +18563TIP3 H110312 3.934 0.863 3.383 0.3028 -0.2512 -0.6973 +18563TIP3 H210313 3.927 1.013 3.362 0.2851 0.0410 1.1867 +18564TIP3 OH210314 11.410 2.869 2.548 0.7924 0.3415 -0.5402 +18564TIP3 H110315 11.439 2.894 2.636 -1.5542 -1.3329 0.8286 +18564TIP3 H210316 11.349 2.938 2.523 -1.9321 -1.2662 1.1553 +18565TIP3 OH210317 1.931 2.977 21.302 -0.7616 -0.3456 0.2351 +18565TIP3 H110318 1.950 3.000 21.211 0.4610 0.4990 0.6653 +18565TIP3 H210319 1.896 2.888 21.298 -0.5054 -0.4095 -1.0360 +18566TIP3 OH210320 6.601 4.511 2.553 -0.4822 -0.3731 -0.1989 +18566TIP3 H110321 6.683 4.472 2.582 -1.1283 -0.6965 1.2728 +18566TIP3 H210322 6.606 4.603 2.581 -0.0396 -0.0251 -1.3781 +18567TIP3 OH210323 3.947 0.292 19.579 -0.3206 -0.2127 0.5580 +18567TIP3 H110324 3.853 0.297 19.558 -0.4229 2.6413 1.3929 +18567TIP3 H210325 3.969 0.378 19.612 2.6924 -0.7549 0.2109 +18568TIP3 OH210326 6.223 4.998 19.783 0.0238 0.0371 -0.6913 +18568TIP3 H110327 6.282 4.934 19.743 1.1664 -1.5046 3.0458 +18568TIP3 H210328 6.173 4.948 19.848 0.8523 2.7409 2.3070 +18569TIP3 OH210329 7.374 4.975 21.211 -0.3248 -0.3613 0.0294 +18569TIP3 H110330 7.292 4.931 21.233 0.5781 -1.4554 1.3838 +18569TIP3 H210331 7.409 5.004 21.295 0.7977 -0.1183 -0.4991 +18570TIP3 OH210332 3.393 5.772 2.509 -0.3309 0.5782 0.7676 +18570TIP3 H110333 3.349 5.740 2.429 2.8634 2.5580 -2.0673 +18570TIP3 H210334 3.347 5.853 2.530 -0.0057 1.0588 -0.3059 +18571TIP3 OH210335 2.480 1.441 1.660 0.4067 -0.8064 0.1171 +18571TIP3 H110336 2.385 1.430 1.650 0.2996 -0.6348 0.9099 +18571TIP3 H210337 2.492 1.534 1.675 0.5211 -1.0455 1.7567 +18572TIP3 OH210338 6.587 1.389 2.115 -0.5389 0.0900 -0.2590 +18572TIP3 H110339 6.641 1.464 2.140 -0.3122 -0.1663 0.0190 +18572TIP3 H210340 6.560 1.349 2.198 -2.3470 1.0427 -0.3233 +18573TIP3 OH210341 11.267 3.552 2.861 -0.0134 -0.3669 -0.6123 +18573TIP3 H110342 11.214 3.572 2.784 -0.0922 -1.1730 -0.7744 +18573TIP3 H210343 11.206 3.511 2.922 0.0760 0.1605 -0.1670 +18574TIP3 OH210344 5.308 3.999 20.451 -0.3645 0.0999 0.1935 +18574TIP3 H110345 5.229 4.021 20.402 1.3231 1.4156 -2.1121 +18574TIP3 H210346 5.326 3.907 20.429 0.9672 0.9541 -2.7595 +18575TIP3 OH210347 2.165 3.177 3.450 0.1746 0.1226 -0.3110 +18575TIP3 H110348 2.121 3.202 3.369 -0.2476 -0.7174 -0.3506 +18575TIP3 H210349 2.198 3.088 3.433 1.1683 0.4102 0.0063 +18576TIP3 OH210350 2.747 3.525 19.593 0.3206 0.5210 -0.3176 +18576TIP3 H110351 2.763 3.440 19.552 -0.4432 0.6773 -0.9621 +18576TIP3 H210352 2.712 3.504 19.680 -0.4341 0.1589 -0.6972 +18577TIP3 OH210353 10.566 2.454 20.311 -0.5642 -0.4940 0.3774 +18577TIP3 H110354 10.471 2.446 20.304 -0.6179 -0.0851 0.6044 +18577TIP3 H210355 10.597 2.364 20.320 -0.8506 -0.7052 -0.5955 +18578TIP3 OH210356 8.747 7.560 1.466 -0.5510 0.0141 0.1392 +18578TIP3 H110357 8.672 7.614 1.491 -0.2023 0.6290 -0.1304 +18578TIP3 H210358 8.724 7.472 1.496 -1.0839 0.3264 0.6662 +18579TIP3 OH210359 10.269 5.684 21.914 -0.3785 -0.1348 0.3184 +18579TIP3 H110360 10.256 5.767 21.959 -0.8529 0.2706 -0.5301 +18579TIP3 H210361 10.186 5.668 21.869 -0.4151 -1.2497 0.7580 +18580TIP3 OH210362 9.814 9.457 20.948 -0.4933 -0.3538 -0.3409 +18580TIP3 H110363 9.830 9.436 20.856 0.8862 0.0720 -0.2285 +18580TIP3 H210364 9.813 9.553 20.950 2.6663 -0.2467 0.5102 +18581TIP3 OH210365 5.379 4.647 2.362 -0.1338 0.4062 -0.0510 +18581TIP3 H110366 5.445 4.578 2.372 0.0843 0.6705 0.3696 +18581TIP3 H210367 5.426 4.727 2.382 -0.3431 0.6988 -0.7127 +18582TIP3 OH210368 9.197 2.964 22.066 0.2685 -0.0400 -0.3017 +18582TIP3 H110369 9.170 2.928 22.151 0.5839 -2.9571 -1.3267 +18582TIP3 H210370 9.292 2.957 22.066 0.2246 -0.7127 -1.1478 +18583TIP3 OH210371 1.999 11.320 1.048 0.1866 -0.6947 0.0647 +18583TIP3 H110372 2.065 11.389 1.050 -0.9019 0.3831 0.8763 +18583TIP3 H210373 1.965 11.321 0.959 0.4907 -0.4776 -0.0488 +18584TIP3 OH210374 5.829 9.663 21.709 -0.0940 -0.0389 0.3538 +18584TIP3 H110375 5.847 9.752 21.679 -1.5413 0.0711 -0.2460 +18584TIP3 H210376 5.746 9.669 21.756 0.1551 -0.9512 0.9373 +18585TIP3 OH210377 5.662 5.380 0.408 -0.0158 0.5151 -0.5592 +18585TIP3 H110378 5.713 5.457 0.434 1.1828 0.0350 -1.3817 +18585TIP3 H210379 5.571 5.406 0.420 0.3539 2.1433 -1.0280 +18586TIP3 OH210380 10.374 3.798 21.927 -0.3069 0.0705 -0.4282 +18586TIP3 H110381 10.382 3.715 21.973 -1.0191 0.0524 -0.3122 +18586TIP3 H210382 10.330 3.776 21.845 -0.7360 0.3602 -0.2838 +18587TIP3 OH210383 2.266 4.243 19.531 0.0793 -0.1659 -0.7164 +18587TIP3 H110384 2.209 4.314 19.503 0.7784 0.1261 -1.4707 +18587TIP3 H210385 2.215 4.193 19.595 -1.3118 -0.4079 -1.9829 +18588TIP3 OH210386 5.778 4.618 21.485 0.2024 0.0508 -0.4108 +18588TIP3 H110387 5.766 4.614 21.390 1.5080 -1.0279 -0.5779 +18588TIP3 H210388 5.690 4.619 21.521 -0.3626 -1.6625 -1.6005 +18589TIP3 OH210389 0.908 7.491 22.016 -0.0179 0.1879 0.1018 +18589TIP3 H110390 0.962 7.496 22.095 -1.6029 1.0684 1.1868 +18589TIP3 H210391 0.830 7.541 22.038 -1.6352 -1.6820 -1.1093 +18590TIP3 OH210392 11.040 2.422 19.598 -0.5388 -0.4949 0.5236 +18590TIP3 H110393 11.060 2.377 19.517 -1.8410 0.8600 -0.6117 +18590TIP3 H210394 10.947 2.405 19.613 -1.7795 3.4543 -1.2214 +18591TIP3 OH210395 2.270 0.035 0.472 -0.0751 -0.0548 0.0893 +18591TIP3 H110396 2.302 0.067 0.388 -0.3645 -0.0557 -0.0247 +18591TIP3 H210397 2.262 -0.060 0.459 0.0797 -0.0794 0.1842 +18592TIP3 OH210398 2.644 11.500 20.605 0.2993 0.0637 0.3420 +18592TIP3 H110399 2.739 11.482 20.606 0.4369 0.7781 0.7046 +18592TIP3 H210400 2.604 11.413 20.608 0.9317 -0.3177 -1.3842 +18593TIP3 OH210401 7.512 3.114 3.016 -0.3441 0.3194 0.3630 +18593TIP3 H110402 7.449 3.124 2.946 -1.3282 0.1321 1.1979 +18593TIP3 H210403 7.524 3.019 3.026 1.9305 0.3317 -1.3700 +18594TIP3 OH210404 7.344 0.240 21.057 0.6777 0.2710 0.5278 +18594TIP3 H110405 7.281 0.312 21.048 -0.2921 -0.7908 -1.8987 +18594TIP3 H210406 7.429 0.282 21.043 0.1278 0.9644 -0.9436 +18595TIP3 OH210407 2.613 0.903 1.750 -0.2860 -0.2202 0.3331 +18595TIP3 H110408 2.553 0.831 1.732 -1.5880 1.0211 -0.5362 +18595TIP3 H210409 2.556 0.974 1.781 0.7832 0.8401 -0.0674 +18596TIP3 OH210410 8.782 8.368 20.497 -0.6310 -0.0243 0.2925 +18596TIP3 H110411 8.824 8.292 20.536 -0.0568 0.4309 0.5665 +18596TIP3 H210412 8.706 8.332 20.451 -1.3083 -0.5687 1.7829 +18597TIP3 OH210413 4.649 0.920 0.083 -0.1199 -0.0080 -0.0259 +18597TIP3 H110414 4.624 0.926 0.175 -0.0062 -1.1150 0.0905 +18597TIP3 H210415 4.569 0.891 0.039 0.3848 -1.6283 0.0604 +18598TIP3 OH210416 4.377 1.556 2.416 0.0239 -0.3192 0.0133 +18598TIP3 H110417 4.445 1.521 2.474 0.4881 0.0280 -0.3213 +18598TIP3 H210418 4.423 1.611 2.354 -0.5408 -0.2369 -0.3466 +18599TIP3 OH210419 7.239 0.226 19.186 0.2088 0.8347 0.1256 +18599TIP3 H110420 7.212 0.296 19.126 2.0421 1.5786 0.1039 +18599TIP3 H210421 7.186 0.151 19.160 1.7573 0.7252 -3.3550 +18600TIP3 OH210422 4.389 9.030 22.494 0.2629 -0.3704 0.4603 +18600TIP3 H110423 4.318 8.990 22.443 -0.0153 1.8976 -1.0880 +18600TIP3 H210424 4.469 9.008 22.447 0.0981 0.8740 -0.4649 +18601TIP3 OH210425 2.976 1.629 1.553 -0.1088 0.4754 -0.4574 +18601TIP3 H110426 2.939 1.665 1.472 1.1235 1.0025 -0.8114 +18601TIP3 H210427 3.041 1.565 1.523 1.7032 2.0001 0.0290 +18602TIP3 OH210428 8.301 3.042 0.420 -0.1043 -0.8791 0.2998 +18602TIP3 H110429 8.362 3.109 0.451 -0.3844 0.9453 -2.6329 +18602TIP3 H210430 8.348 2.999 0.349 -1.0746 -1.6096 0.0841 +18603TIP3 OH210431 8.020 7.320 2.848 0.5230 -0.4798 -0.0933 +18603TIP3 H110432 8.078 7.252 2.812 0.7513 -2.1361 3.0700 +18603TIP3 H210433 7.934 7.279 2.851 -0.0406 0.5665 -1.0638 +18604TIP3 OH210434 9.507 10.050 20.649 -0.7750 0.1094 0.3804 +18604TIP3 H110435 9.587 9.998 20.655 -0.7532 0.0429 -0.4174 +18604TIP3 H210436 9.516 10.100 20.568 -2.7190 -1.9167 -1.2269 +18605TIP3 OH210437 0.597 2.499 18.469 -0.3310 -0.1823 -0.1653 +18605TIP3 H110438 0.529 2.554 18.505 -1.6898 -2.2159 0.5291 +18605TIP3 H210439 0.670 2.559 18.450 -1.7106 1.7855 0.5402 +18606TIP3 OH210440 5.076 11.320 1.972 -0.1740 0.3544 -0.2265 +18606TIP3 H110441 5.093 11.323 1.878 -1.7660 1.8056 -0.5150 +18606TIP3 H210442 5.153 11.363 2.011 -0.6894 2.1959 -1.0992 +18607TIP3 OH210443 5.981 7.163 20.568 0.6073 0.5615 -0.0613 +18607TIP3 H110444 5.907 7.116 20.528 1.7557 -0.5852 -0.9167 +18607TIP3 H210445 5.979 7.136 20.660 -0.2590 0.8518 0.0200 +18608TIP3 OH210446 6.332 0.133 1.704 -0.2468 0.0472 0.5202 +18608TIP3 H110447 6.296 0.188 1.773 -0.3399 0.9063 -0.2037 +18608TIP3 H210448 6.298 0.170 1.622 -2.0249 -2.2793 0.0572 +18609TIP3 OH210449 10.906 7.858 0.684 -0.5359 0.4152 0.1713 +18609TIP3 H110450 10.878 7.933 0.735 -1.6930 1.0885 -1.3725 +18609TIP3 H210451 10.836 7.844 0.621 0.2000 -1.2335 -0.3503 +18610TIP3 OH210452 7.529 9.482 3.039 0.3441 -0.3278 -0.2836 +18610TIP3 H110453 7.577 9.523 2.967 0.6576 -0.9821 -0.4590 +18610TIP3 H210454 7.595 9.429 3.084 0.3212 0.6666 0.9554 +18611TIP3 OH210455 4.025 1.459 0.161 0.0430 0.4072 0.3067 +18611TIP3 H110456 4.065 1.374 0.178 -0.5216 -0.2853 -1.6329 +18611TIP3 H210457 4.078 1.521 0.212 0.3265 -1.0942 1.9215 +18612TIP3 OH210458 7.194 1.197 0.253 -0.7270 0.0082 -0.0975 +18612TIP3 H110459 7.209 1.256 0.178 -0.1838 1.4989 1.1209 +18612TIP3 H210460 7.145 1.124 0.216 1.3982 -0.4191 -2.3942 +18613TIP3 OH210461 7.820 6.893 2.069 -0.4138 0.7231 -0.1082 +18613TIP3 H110462 7.764 6.971 2.065 -2.0805 -0.4165 0.0957 +18613TIP3 H210463 7.858 6.896 2.157 -2.6608 -0.0809 0.9812 +18614TIP3 OH210464 11.081 1.304 22.135 -0.3265 0.1495 -0.3376 +18614TIP3 H110465 11.099 1.210 22.122 0.3285 0.4834 -2.1949 +18614TIP3 H210466 11.165 1.341 22.162 -0.7020 0.1526 0.8886 +18615TIP3 OH210467 8.489 3.633 2.990 0.0965 0.1333 -0.2591 +18615TIP3 H110468 8.487 3.687 3.069 -0.5601 -0.6387 0.2708 +18615TIP3 H210469 8.418 3.668 2.936 -1.4006 -1.1680 0.7754 +18616TIP3 OH210470 6.690 0.379 19.861 -0.1288 -0.3052 0.2826 +18616TIP3 H110471 6.598 0.356 19.878 0.3023 -2.5907 -0.2339 +18616TIP3 H210472 6.714 0.435 19.935 -1.9765 0.5052 0.3250 +18617TIP3 OH210473 4.142 3.434 1.122 -0.5495 0.2365 0.2777 +18617TIP3 H110474 4.150 3.364 1.057 0.4763 -0.7608 1.4365 +18617TIP3 H210475 4.073 3.491 1.087 -1.3925 -1.3209 -0.7096 +18618TIP3 OH210476 10.332 4.658 20.197 0.0727 0.3978 -0.6474 +18618TIP3 H110477 10.306 4.654 20.289 3.1138 -1.6598 0.2781 +18618TIP3 H210478 10.300 4.577 20.159 2.6572 -1.0132 -0.0906 +18619TIP3 OH210479 11.277 11.057 2.671 0.5176 0.9976 0.1955 +18619TIP3 H110480 11.221 11.131 2.646 0.4903 0.6687 -0.7703 +18619TIP3 H210481 11.225 10.980 2.650 0.6747 0.6992 0.8880 +18620TIP3 OH210482 4.273 0.252 1.844 0.4267 -0.2168 -0.0556 +18620TIP3 H110483 4.319 0.333 1.866 1.7449 -0.6751 -0.9729 +18620TIP3 H210484 4.185 0.279 1.820 0.8724 0.9534 -0.4136 +18621TIP3 OH210485 4.112 3.936 22.319 0.5549 -0.0688 -0.0487 +18621TIP3 H110486 4.043 3.946 22.253 1.2357 0.6533 -0.6782 +18621TIP3 H210487 4.082 3.989 22.393 0.3917 0.1788 -0.2896 +18622TIP3 OH210488 4.133 10.557 3.014 0.0248 0.4162 0.1819 +18622TIP3 H110489 4.067 10.549 3.082 -0.2018 1.6227 0.1284 +18622TIP3 H210490 4.180 10.638 3.035 1.3871 -0.3222 0.1176 +18623TIP3 OH210491 8.790 0.232 20.174 -0.3464 0.4133 0.0706 +18623TIP3 H110492 8.844 0.208 20.099 0.3270 -0.3906 0.7805 +18623TIP3 H210493 8.845 0.293 20.224 -1.2880 1.9730 -0.7113 +18624TIP3 OH210494 2.177 9.923 1.029 0.3226 0.3185 0.2413 +18624TIP3 H110495 2.172 9.863 0.955 -2.5560 0.2015 0.3949 +18624TIP3 H210496 2.220 9.874 1.098 1.0465 -0.3495 -0.6707 +18625TIP3 OH210497 0.152 2.886 20.616 -0.5460 -0.3947 -0.4709 +18625TIP3 H110498 0.214 2.854 20.681 0.5433 -0.4769 -1.5071 +18625TIP3 H210499 0.102 2.809 20.590 0.5724 -0.8640 -1.3533 +18626TIP3 OH210500 2.406 10.940 1.107 -0.0772 -0.0047 -0.3510 +18626TIP3 H110501 2.341 10.884 1.149 1.0768 -0.1492 1.3519 +18626TIP3 H210502 2.360 10.979 1.033 -1.1816 -2.4907 -1.0743 +18627TIP3 OH210503 6.942 4.030 0.909 -0.6252 0.6173 -0.1205 +18627TIP3 H110504 6.848 4.015 0.904 -0.5021 -0.0262 -0.6980 +18627TIP3 H210505 6.971 3.984 0.988 -0.6224 -0.1836 -0.5785 +18628TIP3 OH210506 8.417 5.934 20.841 0.5382 -0.4375 -0.4948 +18628TIP3 H110507 8.479 5.966 20.907 -0.4329 0.8220 -0.1459 +18628TIP3 H210508 8.369 6.012 20.814 -0.0590 -1.1861 -1.6616 +18629TIP3 OH210509 1.013 6.039 0.249 0.2252 0.5563 -0.0121 +18629TIP3 H110510 0.962 6.119 0.237 -1.9123 -0.9046 -1.2164 +18629TIP3 H210511 0.992 6.010 0.338 0.6269 1.0342 0.2481 +18630TIP3 OH210512 6.199 7.582 2.461 0.0647 -0.2572 0.0010 +18630TIP3 H110513 6.108 7.582 2.489 0.5965 -1.3913 1.9556 +18630TIP3 H210514 6.241 7.649 2.515 0.3237 0.6616 -1.2813 +18631TIP3 OH210515 6.401 7.309 3.073 -0.1402 -0.6103 0.2961 +18631TIP3 H110516 6.349 7.359 3.011 0.3418 -1.6349 -0.9638 +18631TIP3 H210517 6.398 7.219 3.041 3.3359 -0.5670 -0.5691 +18632TIP3 OH210518 2.520 10.891 1.366 0.2716 0.6320 0.6907 +18632TIP3 H110519 2.457 10.962 1.350 -0.7657 -0.7083 -1.6302 +18632TIP3 H210520 2.465 10.816 1.387 1.1767 -0.2776 -0.1498 +18633TIP3 OH210521 1.536 2.399 3.935 0.3981 0.4179 0.3392 +18633TIP3 H110522 1.545 2.395 4.030 1.6184 -0.8421 0.2103 +18633TIP3 H210523 1.614 2.446 3.905 0.5818 -0.1427 -0.0942 +18634TIP3 OH210524 9.088 1.147 3.375 -0.5300 -1.0805 -0.4770 +18634TIP3 H110525 9.025 1.086 3.413 -0.0022 -0.7976 0.9038 +18634TIP3 H210526 9.034 1.214 3.332 -1.1791 -1.0108 0.4260 +18635TIP3 OH210527 9.370 10.356 22.318 0.1120 -0.2029 0.2318 +18635TIP3 H110528 9.284 10.342 22.279 -1.2019 2.4785 1.8273 +18635TIP3 H210529 9.355 10.350 22.412 1.1458 2.3215 0.6457 +18636TIP3 OH210530 6.748 8.126 2.173 -0.3676 -0.1039 0.0054 +18636TIP3 H110531 6.779 8.174 2.250 -0.5937 -0.2412 0.1847 +18636TIP3 H210532 6.762 8.034 2.194 -0.6245 -0.1522 -0.0294 +18637TIP3 OH210533 10.056 9.314 2.150 0.5446 -0.7251 0.7254 +18637TIP3 H110534 10.007 9.232 2.147 0.5989 -0.7330 -0.5818 +18637TIP3 H210535 10.144 9.291 2.120 1.0652 -0.4904 1.9835 +18638TIP3 OH210536 9.604 0.731 19.564 0.4024 -0.2800 0.2776 +18638TIP3 H110537 9.684 0.779 19.541 -1.0745 2.9794 1.2430 +18638TIP3 H210538 9.625 0.688 19.647 0.9198 1.4694 1.1157 +18639TIP3 OH210539 2.138 9.003 2.432 -0.0312 -0.0727 0.0345 +18639TIP3 H110540 2.141 9.054 2.513 -0.6819 0.6833 -0.3975 +18639TIP3 H210541 2.229 8.987 2.409 0.1598 -0.2775 0.8944 +18640TIP3 OH210542 9.515 9.181 0.281 -0.5030 -0.0344 0.4316 +18640TIP3 H110543 9.553 9.236 0.350 1.1517 1.1030 -1.2971 +18640TIP3 H210544 9.499 9.097 0.324 2.5089 -0.0686 1.7289 +18641TIP3 OH210545 8.225 5.226 1.969 0.3199 -0.0276 0.0265 +18641TIP3 H110546 8.161 5.298 1.964 -1.5954 -1.2642 3.2063 +18641TIP3 H210547 8.182 5.153 1.925 0.4174 -0.3281 0.4282 +18642TIP3 OH210548 4.470 9.297 22.553 0.0137 -0.4954 0.0500 +18642TIP3 H110549 4.384 9.272 22.521 0.2659 0.4209 -1.4841 +18642TIP3 H210550 4.531 9.258 22.490 0.6008 0.3649 0.0593 +18643TIP3 OH210551 8.094 6.367 0.549 0.2490 -0.1703 -0.3639 +18643TIP3 H110552 8.156 6.377 0.477 -1.7517 1.1618 -2.0108 +18643TIP3 H210553 8.119 6.285 0.591 2.7729 0.0531 -1.2389 +18644TIP3 OH210554 10.123 1.929 20.561 -0.1684 -0.0502 0.7823 +18644TIP3 H110555 10.073 1.899 20.484 -0.5608 0.2819 0.9089 +18644TIP3 H210556 10.103 1.865 20.629 -0.0882 -0.1513 0.7119 +18645TIP3 OH210557 8.321 9.785 20.753 -0.6236 -0.0748 0.6145 +18645TIP3 H110558 8.247 9.830 20.793 0.1472 1.4288 0.4253 +18645TIP3 H210559 8.283 9.731 20.684 -1.4992 1.1718 0.0939 +18646TIP3 OH210560 4.510 3.837 1.652 -0.5767 -0.1172 -0.1760 +18646TIP3 H110561 4.539 3.747 1.640 -0.0531 0.3373 -3.2587 +18646TIP3 H210562 4.501 3.848 1.747 -0.2604 -3.2444 0.3105 +18647TIP3 OH210563 9.607 2.036 21.856 -0.2419 0.1058 0.2190 +18647TIP3 H110564 9.645 1.957 21.817 1.9993 0.5448 1.3627 +18647TIP3 H210565 9.540 2.004 21.916 -1.3591 -0.7416 -1.4138 +18648TIP3 OH210566 10.075 0.453 21.822 0.3696 0.6573 0.1212 +18648TIP3 H110567 10.069 0.437 21.916 -2.2652 0.5697 0.0197 +18648TIP3 H210568 9.984 0.461 21.794 1.0923 0.5619 -2.4526 +18649TIP3 OH210569 5.912 0.390 21.244 -0.6507 0.2258 0.3909 +18649TIP3 H110570 5.988 0.392 21.186 0.0020 -1.0232 1.1577 +18649TIP3 H210571 5.861 0.315 21.215 -1.3183 0.7236 0.2407 +18650TIP3 OH210572 10.442 7.767 0.198 -0.2112 -0.1916 0.0963 +18650TIP3 H110573 10.422 7.784 0.290 1.5199 0.9434 0.3083 +18650TIP3 H210574 10.475 7.850 0.165 1.0977 -1.1066 -1.0099 +18651TIP3 OH210575 0.707 4.270 2.362 0.1156 -0.4137 -0.0144 +18651TIP3 H110576 0.643 4.199 2.360 3.0290 -3.2924 0.6245 +18651TIP3 H210577 0.722 4.288 2.454 1.7783 -1.4085 -0.0475 +18652TIP3 OH210578 3.640 3.604 2.798 0.5055 0.7413 -0.6790 +18652TIP3 H110579 3.633 3.631 2.706 0.5723 -1.7793 -1.4904 +18652TIP3 H210580 3.734 3.606 2.816 0.5528 0.5488 -0.8956 +18653TIP3 OH210581 6.241 5.274 1.623 -0.2969 0.2315 0.0052 +18653TIP3 H110582 6.300 5.218 1.572 0.0882 0.0795 0.6088 +18653TIP3 H210583 6.290 5.356 1.635 -1.2968 1.1743 -1.8585 +18654TIP3 OH210584 8.191 3.724 19.913 0.0529 -0.3032 0.5765 +18654TIP3 H110585 8.196 3.818 19.931 -2.5355 -0.4717 2.9171 +18654TIP3 H210586 8.224 3.715 19.824 -0.8874 3.0311 -0.2844 +18655TIP3 OH210587 10.284 5.117 22.102 -0.5627 0.2098 0.0938 +18655TIP3 H110588 10.256 5.108 22.193 -0.4164 2.4739 0.4212 +18655TIP3 H210589 10.203 5.125 22.052 -0.6460 -1.1591 -0.0139 +18656TIP3 OH210590 6.994 10.296 22.149 0.2146 0.7402 -0.3363 +18656TIP3 H110591 7.072 10.275 22.200 0.4720 -0.1344 -1.0695 +18656TIP3 H210592 6.972 10.386 22.175 1.8483 1.2579 -0.6021 +18657TIP3 OH210593 11.535 10.209 19.831 0.3221 0.2064 -0.0215 +18657TIP3 H110594 11.627 10.205 19.804 1.0281 -0.6597 2.2426 +18657TIP3 H210595 11.525 10.297 19.868 0.5129 0.0083 0.5168 +18658TIP3 OH210596 5.501 5.736 21.704 -0.0089 0.0808 -0.2043 +18658TIP3 H110597 5.503 5.683 21.624 -0.3963 0.9116 -0.7806 +18658TIP3 H210598 5.419 5.785 21.698 1.3236 2.3817 -0.7732 +18659TIP3 OH210599 4.150 6.637 19.337 -0.0591 0.1076 0.1987 +18659TIP3 H110600 4.231 6.687 19.344 -1.7455 2.8096 2.9486 +18659TIP3 H210601 4.081 6.703 19.339 -2.4050 -2.1702 0.0495 +18660TIP3 OH210602 5.685 1.075 21.343 0.2105 0.0735 -0.1923 +18660TIP3 H110603 5.695 1.157 21.294 1.6324 -0.2074 -0.4087 +18660TIP3 H210604 5.673 1.008 21.277 -0.4728 0.0363 -0.0336 +18661TIP3 OH210605 5.746 8.026 20.356 0.6961 -0.2716 -0.1347 +18661TIP3 H110606 5.764 8.007 20.264 -1.6730 1.2884 -1.0408 +18661TIP3 H210607 5.734 7.941 20.397 0.7892 -0.9795 -1.5190 +18662TIP3 OH210608 6.920 10.918 2.199 -0.0535 0.3351 0.5208 +18662TIP3 H110609 6.861 10.962 2.138 -0.4949 1.3353 1.6262 +18662TIP3 H210610 6.968 10.855 2.145 -0.8655 0.7494 -0.7275 +18663TIP3 OH210611 6.249 3.972 21.134 -0.1434 0.2715 0.1746 +18663TIP3 H110612 6.200 4.042 21.092 -1.7240 -0.1020 1.3149 +18663TIP3 H210613 6.184 3.905 21.155 1.0154 -0.6914 0.8449 +18664TIP3 OH210614 9.470 7.829 19.708 -0.1740 0.0390 -0.6855 +18664TIP3 H110615 9.527 7.859 19.779 1.2129 -1.5824 -1.0362 +18664TIP3 H210616 9.434 7.746 19.741 -0.2155 -0.2803 -1.5199 +18665TIP3 OH210617 10.802 5.110 19.752 0.2820 -0.1367 -0.5795 +18665TIP3 H110618 10.787 5.087 19.843 -0.1685 -2.0659 -1.0853 +18665TIP3 H210619 10.892 5.082 19.734 0.2853 0.0000 -0.7838 +18666TIP3 OH210620 9.077 9.196 1.707 0.0459 -0.0842 -0.2870 +18666TIP3 H110621 9.045 9.119 1.754 -0.2428 -0.2183 -0.6996 +18666TIP3 H210622 9.150 9.163 1.655 1.1618 0.2934 0.9528 +18667TIP3 OH210623 11.031 5.303 2.691 0.3376 0.1882 0.0394 +18667TIP3 H110624 11.061 5.320 2.780 1.4619 0.8420 -0.4364 +18667TIP3 H210625 11.112 5.286 2.642 -0.4173 -2.6908 -0.3650 +18668TIP3 OH210626 2.866 1.337 1.230 0.0099 -0.1681 -0.0280 +18668TIP3 H110627 2.781 1.340 1.273 -0.0304 2.0249 -0.1384 +18668TIP3 H210628 2.918 1.276 1.283 -1.3317 -0.8295 0.5693 +18669TIP3 OH210629 0.195 10.324 20.532 0.2218 -0.2164 0.0741 +18669TIP3 H110630 0.227 10.354 20.618 -0.8731 0.8801 0.1337 +18669TIP3 H210631 0.120 10.268 20.553 -0.4169 0.5250 -0.1541 +18670TIP3 OH210632 5.380 9.778 20.556 -0.3092 -0.2612 -0.2312 +18670TIP3 H110633 5.454 9.760 20.498 -0.2688 0.4311 -0.4076 +18670TIP3 H210634 5.414 9.764 20.644 0.1525 0.4099 -0.2900 +18671TIP3 OH210635 4.155 10.708 2.704 -0.4083 0.3296 0.1034 +18671TIP3 H110636 4.096 10.662 2.764 0.5350 1.4759 2.0088 +18671TIP3 H210637 4.139 10.800 2.722 2.5596 0.6848 1.3813 +18672TIP3 OH210638 2.052 0.941 21.133 0.2616 -0.0762 0.2494 +18672TIP3 H110639 2.041 1.024 21.088 -0.3822 0.8547 2.0346 +18672TIP3 H210640 2.098 0.885 21.070 -0.7312 1.0898 -1.5638 +18673TIP3 OH210641 4.486 4.444 19.882 0.4059 0.1718 0.2078 +18673TIP3 H110642 4.541 4.520 19.903 -2.2132 1.6528 2.2562 +18673TIP3 H210643 4.397 4.473 19.900 -1.1063 -2.2741 -2.4483 +18674TIP3 OH210644 7.212 0.572 19.277 -0.4083 0.1878 -0.5336 +18674TIP3 H110645 7.182 0.501 19.334 0.9128 -0.7999 -1.0070 +18674TIP3 H210646 7.149 0.575 19.206 -0.3588 -0.6893 -0.6274 +18675TIP3 OH210647 8.105 1.517 1.175 0.3059 0.5546 -0.1382 +18675TIP3 H110648 8.135 1.428 1.195 -2.1332 -1.1882 -3.3158 +18675TIP3 H210649 8.044 1.538 1.246 0.4300 -0.5697 0.3219 +18676TIP3 OH210650 3.098 5.085 2.787 -0.4341 0.4021 0.3688 +18676TIP3 H110651 3.051 5.169 2.791 -0.1174 0.6140 -0.2195 +18676TIP3 H210652 3.029 5.020 2.768 -1.2061 0.0368 3.7014 +18677TIP3 OH210653 8.251 9.631 1.087 -0.0409 0.3281 0.0526 +18677TIP3 H110654 8.306 9.706 1.066 0.7787 -0.0511 0.7657 +18677TIP3 H210655 8.301 9.555 1.056 0.6724 -0.1559 2.2324 +18678TIP3 OH210656 8.415 7.895 1.967 -0.0787 -0.2386 0.0104 +18678TIP3 H110657 8.468 7.973 1.984 -1.4561 0.9634 -0.9479 +18678TIP3 H210658 8.428 7.877 1.874 0.5231 -1.4036 0.3064 +18679TIP3 OH210659 1.566 1.051 2.150 -0.2264 0.3499 -0.0427 +18679TIP3 H110660 1.658 1.080 2.153 0.1803 -0.8691 -0.2136 +18679TIP3 H210661 1.564 0.973 2.204 -1.3267 0.7360 0.4969 +18680TIP3 OH210662 9.512 1.305 20.739 -0.1788 0.2250 0.2203 +18680TIP3 H110663 9.456 1.227 20.731 0.0867 0.0807 -0.2526 +18680TIP3 H210664 9.562 1.290 20.819 -0.9669 0.4578 0.7804 +18681TIP3 OH210665 1.032 6.768 0.247 -0.1365 -0.0732 0.5753 +18681TIP3 H110666 1.053 6.831 0.316 -1.4899 0.7562 0.2709 +18681TIP3 H210667 0.970 6.708 0.289 -0.0091 -0.3064 0.4292 +18682TIP3 OH210668 6.773 4.674 0.937 -0.0747 -0.2652 0.0605 +18682TIP3 H110669 6.789 4.660 1.030 -1.6607 1.4470 0.6584 +18682TIP3 H210670 6.762 4.587 0.900 0.7568 -0.9722 1.4244 +18683TIP3 OH210671 6.710 6.398 2.803 -0.2807 -0.4846 0.1744 +18683TIP3 H110672 6.756 6.350 2.734 0.4599 -0.2544 0.4964 +18683TIP3 H210673 6.629 6.428 2.761 0.7207 0.7386 -0.9924 +18684TIP3 OH210674 1.220 2.258 21.841 -0.1758 -0.1223 0.0974 +18684TIP3 H110675 1.203 2.332 21.899 0.5870 0.4269 -0.3468 +18684TIP3 H210676 1.210 2.295 21.753 1.8107 -0.1039 -0.1649 +18685TIP3 OH210677 9.944 1.029 20.850 -0.4864 -0.1082 0.2543 +18685TIP3 H110678 9.926 1.085 20.926 1.1536 1.1641 -0.2294 +18685TIP3 H210679 10.030 1.058 20.819 -0.4764 -1.5839 -1.2324 +18686TIP3 OH210680 4.969 0.141 19.879 0.1887 0.1178 0.1625 +18686TIP3 H110681 4.878 0.124 19.902 0.2498 0.6821 0.8622 +18686TIP3 H210682 4.972 0.235 19.863 0.7226 0.1640 0.5199 +18687TIP3 OH210683 3.886 0.372 2.818 0.1684 0.1459 -0.3002 +18687TIP3 H110684 3.848 0.321 2.889 -0.7635 0.4718 -0.5538 +18687TIP3 H210685 3.901 0.308 2.748 3.3382 -0.6922 0.9337 +18688TIP3 OH210686 1.292 0.962 22.184 -0.4769 0.1335 0.3165 +18688TIP3 H110687 1.259 0.892 22.239 -0.5068 -0.0271 0.0968 +18688TIP3 H210688 1.291 0.926 22.095 1.3731 -0.3090 0.4268 +18689TIP3 OH210689 6.707 1.567 1.379 -0.2060 -0.3297 0.3314 +18689TIP3 H110690 6.715 1.475 1.355 2.8832 -0.3957 1.1514 +18689TIP3 H210691 6.629 1.571 1.434 -0.7231 -2.3418 -0.1803 +18690TIP3 OH210692 9.789 7.693 0.611 -0.4883 -0.2660 -0.0350 +18690TIP3 H110693 9.815 7.784 0.625 -0.8274 -0.2155 0.2991 +18690TIP3 H210694 9.693 7.696 0.606 -0.6845 -0.8880 2.3078 +18691TIP3 OH210695 10.829 9.992 1.890 0.5853 -0.5523 -0.0256 +18691TIP3 H110696 10.818 9.917 1.948 1.4723 -0.8990 -0.2876 +18691TIP3 H210697 10.861 9.955 1.808 -0.4362 -0.0447 -0.6660 +18692TIP3 OH210698 8.369 1.330 1.000 -0.0058 0.4979 -0.9367 +18692TIP3 H110699 8.315 1.291 0.932 0.7352 -1.0360 -0.6751 +18692TIP3 H210700 8.395 1.415 0.964 0.7618 -0.4631 -2.7906 +18693TIP3 OH210701 9.470 2.619 22.041 0.3138 0.4416 -0.1659 +18693TIP3 H110702 9.481 2.687 22.108 -0.7904 -0.5620 1.0797 +18693TIP3 H210703 9.391 2.646 21.993 1.3121 1.3574 -1.3485 +18694TIP3 OH210704 1.482 4.072 0.162 0.1353 0.2688 -0.2927 +18694TIP3 H110705 1.515 4.107 0.245 1.9669 -0.0915 -0.8335 +18694TIP3 H210706 1.552 4.088 0.099 -1.0148 0.0759 -1.6822 +18695TIP3 OH210707 5.390 2.707 2.781 -0.1933 -0.5327 -0.1734 +18695TIP3 H110708 5.482 2.732 2.784 0.1479 -1.7970 0.5738 +18695TIP3 H210709 5.388 2.628 2.726 -0.8160 -0.5349 -0.1598 +18696TIP3 OH210710 11.465 2.822 20.558 0.7282 -0.3531 -0.0365 +18696TIP3 H110711 11.424 2.776 20.486 1.6127 -2.0711 0.4969 +18696TIP3 H210712 11.464 2.760 20.631 1.3935 0.6976 0.9171 +18697TIP3 OH210713 5.503 9.320 0.221 0.1677 0.0708 -0.3635 +18697TIP3 H110714 5.455 9.247 0.260 -0.0084 0.5852 0.4125 +18697TIP3 H210715 5.505 9.301 0.127 -1.7317 0.1164 -0.4458 +18698TIP3 OH210716 11.341 4.484 1.383 -0.6368 0.6634 0.2252 +18698TIP3 H110717 11.391 4.477 1.302 -0.7140 -0.3279 0.2591 +18698TIP3 H210718 11.361 4.572 1.416 0.3435 0.6175 -0.2359 +18699TIP3 OH210719 0.099 9.818 21.154 0.1213 -0.1379 -0.1324 +18699TIP3 H110720 0.039 9.750 21.123 -1.0213 0.3803 0.8328 +18699TIP3 H210721 0.157 9.835 21.079 -1.2523 -0.3257 -1.3014 +18700TIP3 OH210722 9.479 3.648 21.092 0.3796 0.0951 0.7115 +18700TIP3 H110723 9.563 3.640 21.047 -0.3489 0.1712 -0.7188 +18700TIP3 H210724 9.501 3.643 21.185 1.9921 0.4080 0.3761 +18701TIP3 OH210725 6.967 5.534 20.870 0.7825 -0.0138 -0.0553 +18701TIP3 H110726 6.925 5.599 20.814 1.9092 0.2804 -0.6009 +18701TIP3 H210727 7.059 5.560 20.871 0.9450 -0.5818 1.1624 +18702TIP3 OH210728 9.576 4.164 1.646 0.0602 -0.0710 0.0159 +18702TIP3 H110729 9.517 4.103 1.690 -1.2399 1.2747 0.2406 +18702TIP3 H210730 9.663 4.139 1.675 -0.5657 -0.7838 1.3862 +18703TIP3 OH210731 4.100 7.076 2.772 -0.3310 -0.6619 0.6652 +18703TIP3 H110732 4.137 7.031 2.697 1.3981 -0.8701 1.6019 +18703TIP3 H210733 4.081 7.006 2.835 -1.2180 -0.4328 0.6670 +18704TIP3 OH210734 8.257 3.002 19.609 -0.8835 -0.2824 0.2021 +18704TIP3 H110735 8.347 2.973 19.594 -1.2893 -1.5477 0.1136 +18704TIP3 H210736 8.266 3.076 19.669 0.2102 -0.4119 0.2272 +18705TIP3 OH210737 10.113 11.481 1.396 0.6060 0.2009 0.1896 +18705TIP3 H110738 10.149 11.568 1.378 -1.5850 0.6478 -2.7700 +18705TIP3 H210739 10.165 11.422 1.341 0.5830 -0.0166 0.4028 +18706TIP3 OH210740 5.540 7.903 1.744 -0.3215 0.3892 -0.0950 +18706TIP3 H110741 5.453 7.925 1.779 -0.5517 -1.8314 0.8993 +18706TIP3 H210742 5.526 7.822 1.695 1.0348 0.5224 -0.7436 +18707TIP3 OH210743 0.958 6.492 0.195 0.4009 -0.1469 -0.0406 +18707TIP3 H110744 0.886 6.435 0.169 0.3242 0.1488 -0.4765 +18707TIP3 H210745 0.960 6.485 0.291 -0.7197 0.4613 0.0420 +18708TIP3 OH210746 1.448 1.189 3.146 -0.0833 0.3439 -0.0724 +18708TIP3 H110747 1.516 1.237 3.193 -1.1110 1.5330 0.2620 +18708TIP3 H210748 1.390 1.257 3.112 -0.6294 -0.6080 -1.0821 +18709TIP3 OH210749 8.537 3.471 19.461 0.0432 -0.0490 -0.6286 +18709TIP3 H110750 8.498 3.430 19.384 -0.7205 -0.7520 0.1003 +18709TIP3 H210751 8.571 3.397 19.513 3.3665 0.5635 -1.6921 +18710TIP3 OH210752 2.534 6.395 19.343 -0.0791 0.2602 -0.0315 +18710TIP3 H110753 2.532 6.315 19.290 0.5267 1.0686 -1.3153 +18710TIP3 H210754 2.524 6.466 19.280 -0.7252 1.2139 1.1011 +18711TIP3 OH210755 1.347 0.625 20.140 0.2003 -0.2250 0.0890 +18711TIP3 H110756 1.346 0.610 20.234 0.1268 -3.3052 -0.3056 +18711TIP3 H210757 1.427 0.676 20.124 0.5352 -0.1979 1.7307 +18712TIP3 OH210758 7.814 5.770 21.510 1.1270 0.7021 -0.1418 +18712TIP3 H110759 7.782 5.724 21.432 -0.0866 0.6166 0.3816 +18712TIP3 H210760 7.827 5.860 21.481 1.9044 0.4083 -0.7461 +18713TIP3 OH210761 2.332 9.277 20.831 -0.3309 -0.0869 0.4969 +18713TIP3 H110762 2.313 9.355 20.780 0.6777 0.7272 1.3231 +18713TIP3 H210763 2.290 9.292 20.915 0.4079 -0.1462 0.8814 +18714TIP3 OH210764 0.733 6.710 18.921 -0.0630 -0.3407 0.5792 +18714TIP3 H110765 0.809 6.735 18.869 -0.2805 0.8019 0.7816 +18714TIP3 H210766 0.710 6.790 18.969 -1.3879 -0.6655 0.5125 +18715TIP3 OH210767 8.365 8.281 0.776 -0.4033 0.0382 0.3456 +18715TIP3 H110768 8.270 8.286 0.762 -0.5420 1.2287 1.4383 +18715TIP3 H210769 8.376 8.305 0.868 1.0315 0.8855 -0.0200 +18716TIP3 OH210770 8.628 4.433 19.531 0.1893 -0.4593 0.0224 +18716TIP3 H110771 8.654 4.374 19.460 -1.2164 -0.4779 -0.5137 +18716TIP3 H210772 8.675 4.514 19.514 0.3445 -0.6694 -0.5662 +18717TIP3 OH210773 9.048 9.232 2.725 0.0351 0.0684 0.1565 +18717TIP3 H110774 9.122 9.207 2.669 0.9594 0.7233 1.0528 +18717TIP3 H210775 9.084 9.231 2.814 -1.3416 -0.7248 0.7335 +18718TIP3 OH210776 8.441 11.397 3.653 -0.1606 0.6377 0.7081 +18718TIP3 H110777 8.347 11.412 3.647 -0.3200 -0.1158 1.0736 +18718TIP3 H210778 8.449 11.302 3.665 0.4052 0.9717 4.4251 +18719TIP3 OH210779 9.784 3.150 19.905 0.4895 0.0315 -0.5071 +18719TIP3 H110780 9.782 3.233 19.952 2.5387 0.2614 -0.7605 +18719TIP3 H210781 9.835 3.167 19.826 -0.6839 -1.0036 -1.5351 +18720TIP3 OH210782 3.600 7.009 22.379 0.2374 -0.5295 -0.4318 +18720TIP3 H110783 3.587 6.940 22.443 -3.6192 1.0502 0.7626 +18720TIP3 H210784 3.549 6.981 22.303 0.8179 -0.1786 -0.9630 +18721TIP3 OH210785 4.607 10.796 1.453 0.1840 -0.4481 0.5703 +18721TIP3 H110786 4.657 10.771 1.531 0.7122 -2.2367 -0.2774 +18721TIP3 H210787 4.515 10.787 1.480 0.3566 -0.8158 1.0595 +18722TIP3 OH210788 3.536 9.527 20.702 -0.3414 0.7179 0.2210 +18722TIP3 H110789 3.563 9.614 20.673 0.5809 0.5235 0.4645 +18722TIP3 H210790 3.614 9.473 20.692 -0.7047 0.0830 0.7384 +18723TIP3 OH210791 9.110 2.744 19.903 0.0618 -0.2925 0.5065 +18723TIP3 H110792 9.184 2.794 19.868 -1.9659 1.4699 -1.5856 +18723TIP3 H210793 9.125 2.655 19.873 -0.0613 0.5889 -2.5245 +18724TIP3 OH210794 2.466 4.076 21.321 -0.2536 0.0485 0.4968 +18724TIP3 H110795 2.407 4.065 21.395 -0.6721 1.3657 0.3737 +18724TIP3 H210796 2.472 4.170 21.308 0.1071 -0.1417 -0.9027 +18725TIP3 OH210797 7.153 5.168 1.422 0.3312 0.1308 -0.1097 +18725TIP3 H110798 7.088 5.098 1.427 -0.6485 0.9868 -0.6405 +18725TIP3 H210799 7.158 5.190 1.329 1.0168 0.4249 -0.0097 +18726TIP3 OH210800 10.381 4.233 3.197 0.1524 0.3995 0.2004 +18726TIP3 H110801 10.465 4.189 3.185 0.9801 1.7561 0.7797 +18726TIP3 H210802 10.330 4.209 3.119 0.4880 -1.6381 0.5480 +18727TIP3 OH210803 5.592 6.546 20.681 0.4355 0.0089 -0.3319 +18727TIP3 H110804 5.654 6.615 20.661 -0.7966 1.4418 0.5373 +18727TIP3 H210805 5.540 6.581 20.753 -0.7369 -1.5240 -0.3761 +18728TIP3 OH210806 4.166 2.294 0.067 -0.3982 -0.0628 0.3995 +18728TIP3 H110807 4.141 2.300 0.159 -1.6423 -1.2406 0.1746 +18728TIP3 H210808 4.095 2.337 0.020 0.1789 0.4373 -0.0254 +18729TIP3 OH210809 5.696 4.598 19.976 0.7600 -0.2555 0.4994 +18729TIP3 H110810 5.679 4.513 20.018 1.7447 -0.4068 0.6189 +18729TIP3 H210811 5.710 4.577 19.884 -0.4581 -0.0310 0.2358 +18730TIP3 OH210812 7.086 10.457 3.005 -0.2900 -0.6315 -0.0040 +18730TIP3 H110813 7.167 10.475 3.052 -1.1844 1.2573 0.8965 +18730TIP3 H210814 7.111 10.391 2.940 2.2683 0.8039 -0.6187 +18731TIP3 OH210815 0.916 1.987 18.733 0.1538 0.0576 -0.2566 +18731TIP3 H110816 0.857 2.021 18.665 0.4463 -1.1230 -1.1336 +18731TIP3 H210817 0.866 1.996 18.814 -0.9431 -0.2178 -0.8778 +18732TIP3 OH210818 3.821 5.252 19.945 0.4675 0.3712 -0.2615 +18732TIP3 H110819 3.878 5.279 19.874 -1.5457 0.2853 -2.0239 +18732TIP3 H210820 3.816 5.157 19.937 0.1567 0.3704 -0.0959 +18733TIP3 OH210821 3.540 10.210 18.654 -0.3922 -0.1033 0.5607 +18733TIP3 H110822 3.490 10.167 18.723 1.0479 0.2868 1.9010 +18733TIP3 H210823 3.544 10.302 18.681 -0.8095 0.2931 -0.6682 +18734TIP3 OH210824 0.821 4.175 0.839 -0.7455 -0.1239 0.2428 +18734TIP3 H110825 0.761 4.102 0.822 0.9637 -1.0132 -2.6486 +18734TIP3 H210826 0.904 4.133 0.864 0.4365 0.6998 -2.0112 +18735TIP3 OH210827 7.680 7.181 1.464 0.5949 0.3318 0.4303 +18735TIP3 H110828 7.694 7.096 1.505 -1.4890 -1.2849 -1.9118 +18735TIP3 H210829 7.728 7.176 1.381 -0.9250 0.6964 -0.5157 +18736TIP3 OH210830 0.404 0.173 4.358 0.3842 0.6498 0.3950 +18736TIP3 H110831 0.334 0.237 4.372 1.4494 1.6320 1.5194 +18736TIP3 H210832 0.420 0.173 4.264 -1.2801 0.2114 0.0878 +18737TIP3 OH210833 6.190 4.741 3.258 -0.5534 0.2353 -0.3459 +18737TIP3 H110834 6.257 4.715 3.321 -0.8843 2.1150 0.8923 +18737TIP3 H210835 6.126 4.790 3.311 -2.1637 -0.2788 -1.7349 +18738TIP3 OH210836 4.954 11.151 22.061 -0.1960 -0.0000 0.0992 +18738TIP3 H110837 5.047 11.129 22.058 0.1854 1.6534 -0.9500 +18738TIP3 H210838 4.944 11.200 22.142 -0.0630 0.2252 -0.0210 +18739TIP3 OH210839 8.689 2.756 20.495 -0.9883 -0.0984 0.0030 +18739TIP3 H110840 8.743 2.832 20.472 1.3235 -1.9323 -1.0020 +18739TIP3 H210841 8.645 2.782 20.576 1.9579 1.3186 1.3045 +18740TIP3 OH210842 6.600 10.140 20.475 -0.0593 0.0103 0.6777 +18740TIP3 H110843 6.630 10.138 20.384 -2.3928 -1.3296 -0.1657 +18740TIP3 H210844 6.669 10.185 20.523 2.1192 -0.9264 -1.4168 +18741TIP3 OH210845 3.520 6.507 3.453 -0.3123 -0.0670 0.1004 +18741TIP3 H110846 3.502 6.567 3.380 -0.0093 -0.5219 -0.3577 +18741TIP3 H210847 3.475 6.427 3.429 0.6917 -0.5812 -0.1279 +18742TIP3 OH210848 10.969 3.920 2.552 0.4959 -0.2763 0.4346 +18742TIP3 H110849 10.985 3.906 2.459 1.0003 -2.0992 0.7784 +18742TIP3 H210850 10.985 4.014 2.565 2.7059 -0.4042 -0.8727 +18743TIP3 OH210851 6.626 6.773 20.397 -0.4019 0.2517 0.1121 +18743TIP3 H110852 6.533 6.769 20.419 -0.3056 2.7889 1.4202 +18743TIP3 H210853 6.631 6.841 20.329 0.3136 -1.3969 -1.5762 +18744TIP3 OH210854 11.325 9.652 20.478 -0.6675 -0.6518 -0.5430 +18744TIP3 H110855 11.330 9.702 20.396 0.1891 0.5753 0.2319 +18744TIP3 H210856 11.233 9.660 20.504 -0.2137 2.2137 0.5302 +18745TIP3 OH210857 10.937 3.056 0.668 -0.7909 0.9110 0.1862 +18745TIP3 H110858 10.892 2.982 0.709 -0.4908 0.9043 0.5061 +18745TIP3 H210859 10.962 3.113 0.741 2.1077 -0.3948 0.3311 +18746TIP3 OH210860 3.393 2.050 2.137 0.1527 0.3036 0.3208 +18746TIP3 H110861 3.407 1.958 2.115 3.2205 0.6260 0.4209 +18746TIP3 H210862 3.350 2.049 2.222 -2.2378 -0.9585 -0.8050 +18747TIP3 OH210863 3.908 6.114 20.996 0.0078 -0.0384 -0.0818 +18747TIP3 H110864 3.841 6.167 21.039 1.4909 -0.2296 2.7351 +18747TIP3 H210865 3.937 6.168 20.922 -1.8515 0.8796 -0.1975 +18748TIP3 OH210866 2.918 4.762 20.742 0.2119 0.3877 0.0060 +18748TIP3 H110867 2.929 4.784 20.835 0.7128 0.4245 -0.0603 +18748TIP3 H210868 2.962 4.833 20.696 -0.5868 0.7117 -0.2832 +18749TIP3 OH210869 7.009 2.245 0.574 -0.2805 0.0005 0.4733 +18749TIP3 H110870 7.019 2.334 0.608 1.2469 0.3481 -0.7651 +18749TIP3 H210871 6.999 2.191 0.652 -1.1440 1.2245 1.2525 +18750TIP3 OH210872 1.397 6.554 18.423 -0.4156 0.3459 -0.0913 +18750TIP3 H110873 1.333 6.489 18.453 0.2350 -0.7984 -1.0663 +18750TIP3 H210874 1.427 6.520 18.338 1.7317 0.6583 0.4888 +18751TIP3 OH210875 9.515 3.682 1.273 -0.2353 -0.0503 0.1252 +18751TIP3 H110876 9.599 3.638 1.288 -0.1384 0.4717 1.1862 +18751TIP3 H210877 9.505 3.682 1.178 2.1207 1.9137 -0.2128 +18752TIP3 OH210878 8.182 6.807 2.027 0.9868 0.1844 0.5652 +18752TIP3 H110879 8.165 6.893 2.065 1.2450 0.7853 -0.6333 +18752TIP3 H210880 8.232 6.825 1.948 -0.6054 -0.9280 -0.7642 +18753TIP3 OH210881 3.804 3.849 3.297 -0.1671 0.2061 -0.3978 +18753TIP3 H110882 3.751 3.917 3.338 0.7681 1.8983 -1.8086 +18753TIP3 H210883 3.741 3.788 3.259 -1.0305 0.1287 1.1216 +18754TIP3 OH210884 5.963 3.833 2.264 -0.2541 -0.0931 -0.5238 +18754TIP3 H110885 5.892 3.830 2.200 0.4874 0.8121 -1.4240 +18754TIP3 H210886 5.936 3.899 2.327 -0.0687 0.4971 -1.0543 +18755TIP3 OH210887 0.611 5.237 1.380 -0.2468 0.6584 0.2705 +18755TIP3 H110888 0.572 5.150 1.370 -1.4347 0.9574 1.8376 +18755TIP3 H210889 0.593 5.281 1.297 0.5544 -0.6391 -0.6211 +18756TIP3 OH210890 10.980 4.518 0.794 0.1168 0.1495 0.4229 +18756TIP3 H110891 10.943 4.532 0.881 1.2119 0.4922 0.8643 +18756TIP3 H210892 11.055 4.460 0.809 0.6628 0.6708 -0.1918 +18757TIP3 OH210893 1.775 10.023 19.427 0.4532 0.6230 -0.6431 +18757TIP3 H110894 1.759 10.017 19.333 1.8777 1.5605 -0.9788 +18757TIP3 H210895 1.781 9.932 19.456 -0.8163 0.3090 -1.2808 +18758TIP3 OH210896 3.919 3.884 2.447 0.3239 0.8139 0.0931 +18758TIP3 H110897 3.961 3.803 2.417 -0.3265 0.0518 1.1448 +18758TIP3 H210898 3.828 3.875 2.418 0.7507 2.2938 -1.8794 +18759TIP3 OH210899 7.113 5.010 3.518 0.0415 0.0809 -0.1083 +18759TIP3 H110900 7.071 5.072 3.577 0.5587 0.0419 0.3126 +18759TIP3 H210901 7.112 4.927 3.566 2.1463 0.4461 0.6883 +18760TIP3 OH210902 1.809 4.233 20.978 0.2647 -0.0230 -0.4238 +18760TIP3 H110903 1.764 4.228 20.893 1.0348 1.1006 -0.9244 +18760TIP3 H210904 1.833 4.325 20.987 -0.7989 0.1063 1.5730 +18761TIP3 OH210905 9.849 6.998 2.037 -0.8985 0.6132 0.6608 +18761TIP3 H110906 9.878 7.020 1.948 0.4437 3.3384 1.6566 +18761TIP3 H210907 9.828 6.905 2.033 -0.1557 0.4790 -2.3164 +18762TIP3 OH210908 10.834 1.172 20.176 -0.0116 0.1024 1.2318 +18762TIP3 H110909 10.905 1.205 20.231 1.4292 0.2302 -0.6191 +18762TIP3 H210910 10.800 1.250 20.132 0.2454 -0.2498 0.3938 +18763TIP3 OH210911 2.138 1.839 22.472 -0.1599 -0.5955 -0.3370 +18763TIP3 H110912 2.232 1.849 22.455 0.2128 0.1034 1.8388 +18763TIP3 H210913 2.096 1.900 22.412 0.9571 0.8468 0.2991 +18764TIP3 OH210914 2.205 7.811 2.954 0.2002 0.2771 0.2729 +18764TIP3 H110915 2.128 7.867 2.946 -0.8785 -0.9271 1.6893 +18764TIP3 H210916 2.223 7.782 2.865 -2.4325 -1.2321 0.1354 +18765TIP3 OH210917 1.077 9.799 19.749 -0.2343 0.3499 0.2613 +18765TIP3 H110918 1.063 9.786 19.656 -1.1727 2.1235 0.1295 +18765TIP3 H210919 1.168 9.771 19.763 -0.2300 -0.4024 -1.0562 +18766TIP3 OH210920 10.954 1.412 20.662 0.0746 0.3740 0.4312 +18766TIP3 H110921 10.946 1.506 20.643 0.5586 0.4406 0.5516 +18766TIP3 H210922 10.863 1.381 20.663 -0.2478 1.2383 2.4000 +18767TIP3 OH210923 10.428 1.912 1.533 0.1866 -0.7203 -0.6867 +18767TIP3 H110924 10.494 1.884 1.596 0.4776 0.2773 -0.5258 +18767TIP3 H210925 10.345 1.883 1.571 0.5979 -3.9428 -1.9316 +18768TIP3 OH210926 11.548 3.462 20.973 0.1021 -0.2536 0.2085 +18768TIP3 H110927 11.625 3.501 21.015 0.2356 -0.0806 -0.1960 +18768TIP3 H210928 11.534 3.514 20.895 0.7437 -1.4607 -0.7516 +18769TIP3 OH210929 4.079 4.319 21.376 -0.7927 -0.5138 -1.0768 +18769TIP3 H110930 4.025 4.397 21.382 0.9086 0.6823 -0.6150 +18769TIP3 H210931 4.023 4.248 21.407 -2.6149 0.3677 -2.2146 +18770TIP3 OH210932 0.023 0.541 21.322 -0.0428 -0.3186 -0.0442 +18770TIP3 H110933 -0.026 0.516 21.400 1.7629 2.1091 1.9910 +18770TIP3 H210934 0.111 0.507 21.337 0.0187 -0.9975 -1.7175 +18771TIP3 OH210935 0.958 1.550 2.019 0.1527 0.2859 0.4101 +18771TIP3 H110936 0.947 1.462 1.984 -1.2968 1.3978 -2.2592 +18771TIP3 H210937 1.052 1.567 2.011 0.2234 -0.4580 -0.6071 +18772TIP3 OH210938 5.988 2.328 0.757 -0.1211 -0.0182 -0.1835 +18772TIP3 H110939 6.031 2.414 0.758 -2.3292 1.1726 0.5918 +18772TIP3 H210940 5.985 2.304 0.664 1.0949 0.4133 -0.3539 +18773TIP3 OH210941 10.072 10.316 1.166 -0.1918 -0.2930 0.0682 +18773TIP3 H110942 10.053 10.225 1.189 -4.1266 0.3415 -0.0498 +18773TIP3 H210943 10.087 10.360 1.250 -0.2157 -0.6838 0.2795 +18774TIP3 OH210944 7.936 0.256 21.465 -0.4578 0.3634 -0.4472 +18774TIP3 H110945 7.849 0.293 21.448 -0.6522 -0.1969 -0.7024 +18774TIP3 H210946 7.923 0.161 21.459 0.0082 0.2449 0.3024 +18775TIP3 OH210947 6.790 8.934 1.527 -0.5840 0.1267 -0.4644 +18775TIP3 H110948 6.734 8.960 1.600 -1.0352 2.3692 -1.5014 +18775TIP3 H210949 6.729 8.908 1.458 -0.2649 0.2900 -0.8127 +18776TIP3 OH210950 10.274 6.053 2.714 0.1340 -0.0292 -0.0382 +18776TIP3 H110951 10.179 6.057 2.708 0.1399 0.6339 0.2369 +18776TIP3 H210952 10.297 5.970 2.672 -0.4536 0.4557 -1.3995 +18777TIP3 OH210953 4.024 10.418 2.112 0.3078 0.8589 -0.3778 +18777TIP3 H110954 3.981 10.504 2.108 0.3099 0.8865 0.1554 +18777TIP3 H210955 4.049 10.400 2.022 1.1209 1.8335 -0.3640 +18778TIP3 OH210956 7.435 6.563 3.691 0.0109 -0.7478 0.4696 +18778TIP3 H110957 7.428 6.557 3.786 0.5783 2.2692 0.7766 +18778TIP3 H210958 7.352 6.601 3.663 0.1404 -0.9299 -0.1820 +18779TIP3 OH210959 0.494 2.216 1.633 -0.0063 0.1933 0.6085 +18779TIP3 H110960 0.440 2.187 1.707 0.2288 0.4084 0.8659 +18779TIP3 H210961 0.574 2.165 1.641 -0.3767 -0.5194 -0.0844 +18780TIP3 OH210962 5.324 0.379 2.356 0.0763 -0.2793 0.1690 +18780TIP3 H110963 5.266 0.347 2.426 -1.1836 -0.2960 -0.8438 +18780TIP3 H210964 5.362 0.299 2.319 -0.5287 -0.3999 -0.2146 +18781TIP3 OH210965 5.186 4.298 3.396 0.0100 -0.3195 -0.0578 +18781TIP3 H110966 5.151 4.218 3.436 0.1212 -1.6002 -2.3694 +18781TIP3 H210967 5.147 4.369 3.447 -0.5264 -1.8063 1.7344 +18782TIP3 OH210968 9.995 11.330 19.400 0.0392 -0.6028 0.2360 +18782TIP3 H110969 9.954 11.250 19.368 1.0175 -0.8542 -0.4569 +18782TIP3 H210970 10.088 11.309 19.405 0.4075 0.6779 -0.6069 +18783TIP3 OH210971 8.730 10.326 1.310 0.0758 -0.7412 0.6175 +18783TIP3 H110972 8.736 10.357 1.400 0.6215 -1.2240 0.7544 +18783TIP3 H210973 8.644 10.283 1.305 -1.0277 1.3924 0.2123 +18784TIP3 OH210974 1.568 6.667 21.302 0.2996 0.1230 0.1808 +18784TIP3 H110975 1.596 6.741 21.356 -1.4697 0.2013 1.0918 +18784TIP3 H210976 1.520 6.707 21.229 -1.5733 -0.0865 1.2320 +18785TIP3 OH210977 10.744 5.551 20.447 0.0312 0.2236 -0.5638 +18785TIP3 H110978 10.729 5.644 20.429 -1.8471 0.1883 0.5835 +18785TIP3 H210979 10.761 5.546 20.541 -1.4368 -0.7383 -0.3228 +18786TIP3 OH210980 6.685 10.535 21.362 0.7874 -0.5044 -0.0120 +18786TIP3 H110981 6.611 10.549 21.421 0.5531 2.4029 -0.8374 +18786TIP3 H210982 6.651 10.477 21.294 -0.6514 0.4298 -0.1366 +18787TIP3 OH210983 8.719 5.352 1.473 -0.1318 -0.5088 0.0760 +18787TIP3 H110984 8.724 5.369 1.567 1.2367 -0.3339 -0.0168 +18787TIP3 H210985 8.630 5.379 1.449 0.1643 1.4262 0.9464 +18788TIP3 OH210986 2.394 4.111 2.434 0.5386 -0.5128 -0.1131 +18788TIP3 H110987 2.460 4.096 2.366 0.8263 0.2216 -0.0054 +18788TIP3 H210988 2.408 4.202 2.461 -2.2812 0.6127 -2.0004 +18789TIP3 OH210989 5.126 8.967 0.412 0.0131 0.3501 0.1694 +18789TIP3 H110990 5.193 9.027 0.444 -1.8781 0.9785 3.4406 +18789TIP3 H210991 5.058 8.968 0.480 -1.4553 -3.3731 -0.9687 +18790TIP3 OH210992 0.269 8.543 19.536 0.0829 0.3684 0.3927 +18790TIP3 H110993 0.300 8.621 19.583 2.2672 -0.0747 -0.1981 +18790TIP3 H210994 0.311 8.549 19.450 -2.2248 0.1147 -0.8179 +18791TIP3 OH210995 11.285 0.860 0.296 -0.0991 -0.1560 0.1307 +18791TIP3 H110996 11.202 0.831 0.256 0.5925 1.8947 -3.1788 +18791TIP3 H210997 11.350 0.800 0.260 0.2452 0.2417 0.0858 +18792TIP3 OH210998 11.559 4.557 20.912 0.3481 -0.1872 -0.2971 +18792TIP3 H110999 11.620 4.630 20.908 0.0296 0.1794 1.1138 +18792TIP3 H211000 11.473 4.597 20.921 0.0899 -0.7286 -0.2604 +18793TIP3 OH211001 0.251 7.171 1.002 -0.2028 0.7097 0.3492 +18793TIP3 H111002 0.155 7.176 1.005 -0.2784 0.0600 -0.5119 +18793TIP3 H211003 0.279 7.194 1.090 -1.3282 -2.4536 1.6711 +18794TIP3 OH211004 6.195 5.625 20.263 0.1976 -0.7170 0.0390 +18794TIP3 H111005 6.114 5.604 20.215 0.6269 -2.8283 0.1363 +18794TIP3 H211006 6.175 5.603 20.354 0.0687 1.3064 0.5593 +18795TIP3 OH211007 8.921 1.758 19.227 -0.5603 0.3301 -0.2239 +18795TIP3 H111008 8.900 1.666 19.212 0.2473 -0.1530 1.3499 +18795TIP3 H211009 8.838 1.805 19.215 -1.1115 -0.6803 -0.4203 +18796TIP3 OH211010 9.969 3.025 19.462 0.5800 -0.0093 0.1270 +18796TIP3 H111011 9.893 2.975 19.491 0.4675 -0.0131 -0.1819 +18796TIP3 H211012 9.938 3.077 19.389 0.2834 1.7096 1.4060 +18797TIP3 OH211013 10.863 7.528 1.726 -0.0205 0.2078 -0.1072 +18797TIP3 H111014 10.954 7.496 1.725 0.0811 0.4250 0.7782 +18797TIP3 H211015 10.870 7.619 1.757 -0.5260 0.2807 -0.1996 +18798TIP3 OH211016 4.935 8.519 0.114 0.2721 0.2842 0.1377 +18798TIP3 H111017 4.956 8.472 0.033 0.1780 0.9489 -0.2800 +18798TIP3 H211018 5.017 8.564 0.137 -0.2851 1.8869 -0.8206 +18799TIP3 OH211019 5.247 1.658 3.472 0.4464 0.3050 -0.2165 +18799TIP3 H111020 5.244 1.703 3.556 0.7815 1.1075 -0.6258 +18799TIP3 H211021 5.213 1.722 3.409 0.3579 -0.2235 -0.7167 +18800TIP3 OH211022 6.274 9.816 21.496 -0.4850 0.0402 0.5979 +18800TIP3 H111023 6.295 9.794 21.587 -0.9071 1.7916 1.1593 +18800TIP3 H211024 6.286 9.734 21.448 -1.1362 -1.1492 2.3717 +18801TIP3 OH211025 9.839 6.060 3.147 -0.2706 0.5133 0.2908 +18801TIP3 H111026 9.791 6.026 3.072 -1.7400 2.0395 0.4655 +18801TIP3 H211027 9.849 5.986 3.206 -0.3240 -0.3818 -0.8061 +18802TIP3 OH211028 5.811 11.182 3.013 -0.2015 0.1154 -0.1915 +18802TIP3 H111029 5.735 11.237 2.995 -0.6143 -0.3076 0.2452 +18802TIP3 H211030 5.774 11.098 3.041 0.4294 0.1788 0.8595 +18803TIP3 OH211031 10.091 2.323 1.513 -0.5474 -0.3700 -0.6774 +18803TIP3 H111032 10.105 2.287 1.426 -1.6221 -2.8361 0.0755 +18803TIP3 H211033 10.175 2.362 1.537 0.6654 -2.1975 -1.7046 +18804TIP3 OH211034 1.186 2.575 19.087 -0.0223 -0.3809 0.1555 +18804TIP3 H111035 1.249 2.546 19.153 0.2943 -0.1346 -0.0358 +18804TIP3 H211036 1.239 2.622 19.023 -0.3562 -0.4447 -0.1704 +18805TIP3 OH211037 9.253 8.961 21.651 -0.4323 0.2836 0.1423 +18805TIP3 H111038 9.219 8.885 21.699 -0.6716 0.6526 0.5729 +18805TIP3 H211039 9.175 8.998 21.610 -0.4401 0.7173 0.5396 +18806TIP3 OH211040 5.540 5.650 3.182 -0.1341 -0.1647 -0.2097 +18806TIP3 H111041 5.625 5.608 3.165 -1.8486 -2.9237 -2.9223 +18806TIP3 H211042 5.535 5.719 3.115 0.5247 1.0514 0.9445 +18807TIP3 OH211043 5.794 0.142 21.154 -0.1928 -0.1017 0.3450 +18807TIP3 H111044 5.709 0.155 21.197 0.1844 -1.5490 1.6053 +18807TIP3 H211045 5.772 0.117 21.064 -0.9968 3.0880 -0.4675 +18808TIP3 OH211046 8.561 7.523 0.964 0.0253 0.1690 -0.1551 +18808TIP3 H111047 8.594 7.594 1.019 -1.5153 1.3615 -0.6910 +18808TIP3 H211048 8.511 7.468 1.024 0.4459 0.0463 0.0874 +18809TIP3 OH211049 10.147 3.412 3.213 -0.5547 0.1094 0.0940 +18809TIP3 H111050 10.227 3.464 3.197 -0.6943 0.1494 -0.5151 +18809TIP3 H211051 10.179 3.331 3.252 -0.0837 -0.3789 -1.2519 +18810TIP3 OH211052 8.573 11.478 21.717 0.1764 -0.1307 0.1695 +18810TIP3 H111053 8.612 11.551 21.765 -0.7716 1.4284 -1.2928 +18810TIP3 H211054 8.645 11.439 21.668 0.5639 0.2848 0.4058 +18811TIP3 OH211055 8.002 2.480 1.529 -0.1830 -0.4289 0.3522 +18811TIP3 H111056 8.033 2.442 1.448 0.1603 0.4483 0.0583 +18811TIP3 H211057 8.073 2.537 1.558 -2.0813 3.1163 -1.3014 +18812TIP3 OH211058 5.402 10.751 3.736 -0.0584 0.7188 0.7306 +18812TIP3 H111059 5.343 10.676 3.730 -0.0791 0.6369 1.8165 +18812TIP3 H211060 5.461 10.730 3.808 1.8505 0.4344 -0.8379 +18813TIP3 OH211061 3.939 6.062 3.480 -0.0180 0.0204 0.3823 +18813TIP3 H111062 4.006 6.006 3.518 -1.3324 -0.4702 2.1108 +18813TIP3 H211063 3.881 6.003 3.432 0.3605 0.3463 -0.4998 +18814TIP3 OH211064 8.656 0.006 20.034 0.2368 -0.0915 0.7418 +18814TIP3 H111065 8.669 0.088 20.082 -2.3776 0.7344 0.2027 +18814TIP3 H211066 8.700 0.020 19.951 -0.8705 1.1679 0.3194 +18815TIP3 OH211067 4.969 3.798 18.842 0.1941 0.2073 -0.2913 +18815TIP3 H111068 4.955 3.854 18.919 0.2759 0.1164 -0.2096 +18815TIP3 H211069 4.898 3.821 18.782 -0.2253 -0.1455 0.0597 +18816TIP3 OH211070 6.366 6.374 19.185 0.5829 0.7313 0.1798 +18816TIP3 H111071 6.368 6.464 19.216 1.3043 0.8359 -0.1545 +18816TIP3 H211072 6.415 6.376 19.103 -0.0668 0.1840 -0.2285 +18817TIP3 OH211073 10.542 3.221 21.688 -0.3702 -0.5936 -0.3330 +18817TIP3 H111074 10.469 3.238 21.628 -0.3154 -0.6151 -0.4054 +18817TIP3 H211075 10.502 3.228 21.775 -0.1064 1.0505 -0.3173 +18818TIP3 OH211076 7.430 6.258 1.282 -0.0042 0.8057 -0.2247 +18818TIP3 H111077 7.360 6.322 1.289 -0.5220 0.0888 1.6909 +18818TIP3 H211078 7.410 6.192 1.348 2.2933 0.4149 0.1816 +18819TIP3 OH211079 4.888 9.475 1.075 -0.0775 -0.1064 -0.2115 +18819TIP3 H111080 4.979 9.472 1.045 -0.5221 -0.7257 -1.5783 +18819TIP3 H211081 4.854 9.555 1.035 -0.0914 0.2169 0.4443 +18820TIP3 OH211082 3.711 6.274 21.937 -0.1500 -0.0014 -0.5467 +18820TIP3 H111083 3.739 6.194 21.981 -3.0494 0.2533 2.0602 +18820TIP3 H211084 3.729 6.344 22.001 -3.3483 0.5495 -0.1078 +18821TIP3 OH211085 8.328 9.493 20.872 0.1138 0.1248 -0.5215 +18821TIP3 H111086 8.333 9.532 20.785 0.0498 1.6513 0.1251 +18821TIP3 H211087 8.254 9.537 20.914 -0.1656 -0.9491 0.1312 +18822TIP3 OH211088 10.947 0.358 0.203 -0.2562 0.2948 0.0382 +18822TIP3 H111089 10.867 0.343 0.152 -0.8305 0.7606 0.7878 +18822TIP3 H211090 11.018 0.332 0.144 -0.9952 -0.9678 -0.3330 +18823TIP3 OH211091 0.831 2.467 3.295 -0.2338 -0.2296 -0.1839 +18823TIP3 H111092 0.793 2.391 3.339 -1.7858 1.6750 2.0451 +18823TIP3 H211093 0.915 2.481 3.339 -1.2436 0.9554 1.4995 +18824TIP3 OH211094 6.128 4.470 3.367 -0.0752 -0.4062 -0.1787 +18824TIP3 H111095 6.222 4.487 3.366 0.3110 -2.1753 -2.5717 +18824TIP3 H211096 6.088 4.557 3.362 1.3847 0.3717 0.8829 +18825TIP3 OH211097 8.206 1.790 20.372 0.0663 0.4188 0.3229 +18825TIP3 H111098 8.129 1.844 20.353 -0.6012 -0.9573 -1.0346 +18825TIP3 H211099 8.245 1.772 20.287 1.0747 -0.1000 0.8789 +18826TIP3 OH211100 5.433 7.223 2.742 0.0616 -0.3988 -0.0290 +18826TIP3 H111101 5.429 7.286 2.814 -0.4077 1.0802 -1.2889 +18826TIP3 H211102 5.363 7.160 2.762 -0.2321 0.1331 0.6823 +18827TIP3 OH211103 9.599 8.805 2.380 0.1268 0.6771 -0.0362 +18827TIP3 H111104 9.579 8.735 2.442 0.2540 2.0562 1.6522 +18827TIP3 H211105 9.695 8.807 2.376 0.1568 1.3091 0.6467 +18828TIP3 OH211106 2.508 8.754 21.056 -0.6111 -0.2296 -0.2733 +18828TIP3 H111107 2.550 8.818 20.999 0.0356 -0.5869 -0.1974 +18828TIP3 H211108 2.577 8.694 21.081 -0.9950 -0.3749 0.4824 +18829TIP3 OH211109 5.447 10.203 21.996 -0.5860 -0.7510 -0.0591 +18829TIP3 H111110 5.365 10.165 21.966 -1.3263 -0.2517 1.2318 +18829TIP3 H211111 5.514 10.167 21.938 -1.5798 -2.0219 -0.4431 +18830TIP3 OH211112 11.381 3.880 19.743 0.5332 0.1883 -0.1591 +18830TIP3 H111113 11.403 3.933 19.666 0.3816 2.3294 1.1697 +18830TIP3 H211114 11.297 3.916 19.773 1.8847 1.3529 2.5523 +18831TIP3 OH211115 2.973 9.140 20.622 0.6370 -0.9367 -0.6489 +18831TIP3 H111116 2.941 9.205 20.560 -1.4922 -1.0766 0.2264 +18831TIP3 H211117 3.067 9.134 20.604 0.7589 1.7270 -1.3198 +18832TIP3 OH211118 8.598 9.492 20.590 0.0693 0.3202 0.5037 +18832TIP3 H111119 8.596 9.410 20.541 -0.5869 0.4987 0.2159 +18832TIP3 H211120 8.528 9.482 20.655 -0.5440 0.9515 -0.0427 +18833TIP3 OH211121 8.896 2.138 3.674 0.3467 -0.5017 -0.3480 +18833TIP3 H111122 8.808 2.141 3.713 0.3684 1.3791 -0.3774 +18833TIP3 H211123 8.936 2.060 3.712 0.3959 1.1849 3.5105 +18834TIP3 OH211124 0.573 5.467 21.582 0.1801 0.3567 0.3964 +18834TIP3 H111125 0.609 5.551 21.612 -0.7734 0.8637 0.1575 +18834TIP3 H211126 0.649 5.410 21.574 0.8713 1.2608 0.3832 +18835TIP3 OH211127 8.369 0.975 0.101 0.2655 -0.1260 0.4536 +18835TIP3 H111128 8.357 0.984 0.195 -0.0408 -0.4607 0.4498 +18835TIP3 H211129 8.336 0.887 0.081 0.9395 -0.3097 0.1352 +18836TIP3 OH211130 5.585 7.738 20.746 -0.4224 -0.3769 -0.4866 +18836TIP3 H111131 5.525 7.704 20.680 -0.8592 -0.2134 -0.1798 +18836TIP3 H211132 5.670 7.743 20.701 -0.5269 -1.0996 -0.7675 +18837TIP3 OH211133 9.863 9.172 20.056 -0.2141 0.0867 0.9078 +18837TIP3 H111134 9.787 9.230 20.053 0.2494 0.6922 -1.2142 +18837TIP3 H211135 9.938 9.230 20.040 0.2148 -1.0605 -1.8157 +18838TIP3 OH211136 9.634 4.203 18.709 -0.2041 -0.1715 0.2884 +18838TIP3 H111137 9.689 4.127 18.690 -1.5970 -1.2107 0.2960 +18838TIP3 H211138 9.545 4.168 18.715 -0.6301 1.0706 2.6040 +18839TIP3 OH211139 5.346 10.537 20.790 0.8047 -0.2482 0.1190 +18839TIP3 H111140 5.285 10.481 20.741 -0.5438 3.1828 -2.4902 +18839TIP3 H211141 5.298 10.563 20.868 -0.3210 0.7138 -0.8591 +18840TIP3 OH211142 0.034 9.800 19.950 0.1381 -0.1220 0.0382 +18840TIP3 H111143 0.064 9.885 19.982 0.5431 0.3087 -1.4121 +18840TIP3 H211144 -0.033 9.773 20.012 -0.0868 1.3258 0.4550 +18841TIP3 OH211145 6.022 2.051 1.922 0.1011 -0.1847 0.0027 +18841TIP3 H111146 6.080 2.087 1.989 -0.5681 -0.6590 0.8648 +18841TIP3 H211147 5.951 2.010 1.972 -0.2372 -0.8460 -0.9982 +18842TIP3 OH211148 4.265 10.317 3.145 0.0075 -0.5168 0.1715 +18842TIP3 H111149 4.218 10.386 3.100 1.9984 0.9123 0.1519 +18842TIP3 H211150 4.249 10.333 3.238 -0.4766 -0.7495 0.1303 +18843TIP3 OH211151 4.100 0.037 2.918 -0.4114 -0.6509 -0.2133 +18843TIP3 H111152 4.181 0.087 2.921 -0.4408 -0.5817 -0.4939 +18843TIP3 H211153 4.090 0.013 2.826 -0.4225 -1.1362 -0.0841 +18844TIP3 OH211154 4.755 0.719 21.351 -0.4146 -0.0928 -0.3177 +18844TIP3 H111155 4.760 0.772 21.272 0.1512 -0.0599 -0.2619 +18844TIP3 H211156 4.663 0.726 21.379 -0.1761 1.5551 0.1633 +18845TIP3 OH211157 2.787 3.174 21.200 -0.0194 -0.4618 -0.3721 +18845TIP3 H111158 2.868 3.166 21.150 0.6559 0.7410 0.4839 +18845TIP3 H211159 2.725 3.213 21.138 0.2033 -0.8912 -0.8761 +18846TIP3 OH211160 0.029 9.907 2.256 -0.4780 -0.0013 0.2465 +18846TIP3 H111161 0.121 9.909 2.233 -0.3108 0.4097 0.9210 +18846TIP3 H211162 0.028 9.891 2.351 -1.0700 0.5718 0.3460 +18847TIP3 OH211163 6.679 3.755 2.081 -0.1422 -0.2366 0.3860 +18847TIP3 H111164 6.755 3.811 2.068 -0.0045 -0.4873 0.0784 +18847TIP3 H211165 6.620 3.806 2.135 -0.3662 0.5266 -0.5569 +18848TIP3 OH211166 1.178 2.859 2.232 0.5646 0.3424 0.0898 +18848TIP3 H111167 1.145 2.821 2.151 0.3363 -0.0008 0.3403 +18848TIP3 H211168 1.233 2.792 2.270 -0.4530 -0.0605 0.9154 +18849TIP3 OH211169 9.768 5.817 21.871 -0.3659 -0.0589 -0.2645 +18849TIP3 H111170 9.842 5.792 21.816 0.0812 -1.0648 0.7749 +18849TIP3 H211171 9.803 5.882 21.932 -0.3873 -0.3756 0.0874 +18850TIP3 OH211172 4.767 8.972 1.397 -0.3562 0.0371 0.0703 +18850TIP3 H111173 4.854 9.007 1.412 1.1254 -1.6643 -3.4784 +18850TIP3 H211174 4.770 8.883 1.432 -1.2233 0.4386 1.2425 +18851TIP3 OH211175 3.870 7.979 22.091 -0.2700 0.3277 0.2086 +18851TIP3 H111176 3.797 8.014 22.143 -0.5754 -1.9192 1.4164 +18851TIP3 H211177 3.835 7.899 22.052 1.6818 -1.1724 1.3636 +18852TIP3 OH211178 8.720 6.051 3.967 0.1614 0.4933 -0.1004 +18852TIP3 H111179 8.674 5.985 4.019 -1.5827 1.7838 0.0713 +18852TIP3 H211180 8.787 6.087 4.026 0.4850 -0.4188 0.1056 +18853TIP3 OH211181 6.685 2.414 21.535 0.5048 0.5464 -0.0755 +18853TIP3 H111182 6.762 2.368 21.568 0.3925 1.0272 0.8834 +18853TIP3 H211183 6.694 2.411 21.440 1.7486 0.6696 0.0320 +18854TIP3 OH211184 9.986 7.245 1.977 0.6296 0.1188 0.0020 +18854TIP3 H111185 9.932 7.322 1.995 1.8460 1.1412 -0.5709 +18854TIP3 H211186 9.948 7.208 1.897 0.9018 0.9816 -0.5497 +18855TIP3 OH211187 9.796 10.957 1.021 0.4351 0.3498 0.7728 +18855TIP3 H111188 9.750 10.874 1.034 -0.8692 1.1767 1.7713 +18855TIP3 H211189 9.851 10.966 1.099 0.7779 0.3048 0.5384 +18856TIP3 OH211190 5.444 5.551 20.087 -0.3847 0.0280 -0.5711 +18856TIP3 H111191 5.477 5.507 20.165 2.4723 3.5127 0.4105 +18856TIP3 H211192 5.499 5.517 20.016 -1.4235 -1.4017 -0.7390 +18857TIP3 OH211193 1.248 1.144 18.794 0.3530 0.1094 0.2340 +18857TIP3 H111194 1.225 1.065 18.844 1.4225 0.5561 1.4972 +18857TIP3 H211195 1.285 1.203 18.859 2.8478 0.3077 -1.2363 +18858TIP3 OH211196 4.306 1.544 21.874 0.3461 0.2140 0.0340 +18858TIP3 H111197 4.252 1.621 21.854 0.2679 0.3243 0.6469 +18858TIP3 H211198 4.351 1.525 21.792 1.4612 1.7828 0.2322 +18859TIP3 OH211199 3.039 4.920 0.922 0.1894 -0.1346 0.2898 +18859TIP3 H111200 2.963 4.910 0.980 0.0887 -0.1276 0.1605 +18859TIP3 H211201 3.113 4.931 0.981 0.3968 -2.1076 0.4894 +18860TIP3 OH211202 3.851 0.569 20.110 -0.2825 0.8835 -0.3922 +18860TIP3 H111203 3.777 0.521 20.073 -0.3829 1.0638 -0.4280 +18860TIP3 H211204 3.846 0.655 20.069 -0.0549 0.8981 -0.3904 +18861TIP3 OH211205 9.033 11.341 0.422 -0.1686 -0.4727 0.1260 +18861TIP3 H111206 9.060 11.376 0.507 1.4934 -0.9361 -0.1613 +18861TIP3 H211207 9.041 11.246 0.431 -2.2419 -0.6840 0.1344 +18862TIP3 OH211208 5.472 0.115 1.923 0.1135 -0.5524 -0.4872 +18862TIP3 H111209 5.529 0.118 1.999 -0.1879 0.9881 -0.2779 +18862TIP3 H211210 5.418 0.194 1.931 -1.3038 -1.4125 -1.2420 +18863TIP3 OH211211 7.672 2.678 3.424 -0.5242 -0.4512 -0.1666 +18863TIP3 H111212 7.648 2.639 3.341 -1.5729 -0.1269 -0.0254 +18863TIP3 H211213 7.638 2.618 3.490 1.1687 -1.2259 0.0524 +18864TIP3 OH211214 7.936 11.456 2.664 -0.2527 -0.3015 -0.7259 +18864TIP3 H111215 7.983 11.372 2.666 0.5729 0.1515 -0.6943 +18864TIP3 H211216 8.004 11.521 2.649 -1.1735 0.1875 -3.2538 +18865TIP3 OH211217 2.972 0.445 19.852 -0.2983 -0.5851 -0.1838 +18865TIP3 H111218 2.965 0.415 19.942 0.7692 -0.9902 -0.2245 +18865TIP3 H211219 2.891 0.415 19.810 -0.7964 -0.4025 0.6238 +18866TIP3 OH211220 7.215 9.012 1.896 0.3578 -0.2226 -0.0501 +18866TIP3 H111221 7.190 8.987 1.984 3.0009 -0.7297 0.6599 +18866TIP3 H211222 7.289 8.954 1.875 1.9537 2.0940 -1.2406 +18867TIP3 OH211223 3.642 0.900 1.425 0.1197 -0.4130 -0.4152 +18867TIP3 H111224 3.578 0.864 1.363 1.6687 -1.9231 -1.2253 +18867TIP3 H211225 3.668 0.984 1.387 0.2322 -0.8078 -1.2378 +18868TIP3 OH211226 1.573 6.265 20.667 -1.2260 0.3878 -0.0397 +18868TIP3 H111227 1.547 6.357 20.674 0.3926 0.7534 1.9174 +18868TIP3 H211228 1.576 6.234 20.757 -0.7056 -1.2999 -0.6016 +18869TIP3 OH211229 1.531 6.407 1.906 -0.2942 -0.2728 0.3215 +18869TIP3 H111230 1.531 6.493 1.864 -1.4575 -0.1638 0.5039 +18869TIP3 H211231 1.622 6.390 1.926 0.1493 0.2302 -1.1224 +18870TIP3 OH211232 3.310 9.898 2.001 -0.6292 0.0660 -0.0113 +18870TIP3 H111233 3.374 9.959 2.036 -0.5889 0.3183 -0.5171 +18870TIP3 H211234 3.277 9.851 2.078 0.2554 -0.1617 0.2409 +18871TIP3 OH211235 0.341 -0.001 2.268 -0.3440 -0.4433 -0.5729 +18871TIP3 H111236 0.377 0.053 2.197 1.3757 -0.1186 0.4911 +18871TIP3 H211237 0.305 0.062 2.330 -1.2310 -0.7036 -0.7993 +18872TIP3 OH211238 3.221 4.595 1.686 -0.0019 0.2081 0.3466 +18872TIP3 H111239 3.261 4.567 1.768 0.3553 -0.2407 0.0249 +18872TIP3 H211240 3.153 4.530 1.669 1.3006 -0.9242 -0.7683 +18873TIP3 OH211241 8.056 1.055 2.076 -0.3025 0.3195 -0.1020 +18873TIP3 H111242 8.023 1.109 2.147 -0.9655 -0.1259 -0.0633 +18873TIP3 H211243 8.150 1.075 2.073 -0.1392 -0.0855 1.2861 +18874TIP3 OH211244 10.524 9.355 1.395 0.0978 -0.1003 0.6934 +18874TIP3 H111245 10.578 9.355 1.316 0.8597 2.2217 1.1404 +18874TIP3 H211246 10.588 9.347 1.466 -0.3084 0.5666 1.1446 +18875TIP3 OH211247 3.156 11.480 18.733 -0.3751 -0.0494 0.2025 +18875TIP3 H111248 3.168 11.464 18.639 1.6307 -0.4541 0.4933 +18875TIP3 H211249 3.138 11.394 18.770 -0.9693 0.0822 0.2307 +18876TIP3 OH211250 7.837 10.295 19.500 -0.0389 0.1872 0.3144 +18876TIP3 H111251 7.752 10.261 19.527 -0.5503 0.0510 -1.3561 +18876TIP3 H211252 7.894 10.218 19.497 -0.6804 -0.2672 -1.5157 +18877TIP3 OH211253 2.873 4.317 19.980 -0.5291 -0.0041 0.5330 +18877TIP3 H111254 2.890 4.341 19.889 0.6807 -0.8925 0.4957 +18877TIP3 H211255 2.960 4.296 20.016 -1.0195 0.0151 1.8007 +18878TIP3 OH211256 10.719 9.717 19.002 -0.7343 0.2148 0.0564 +18878TIP3 H111257 10.805 9.748 19.028 -1.9795 2.6114 1.7095 +18878TIP3 H211258 10.713 9.629 19.040 -0.2915 1.3793 3.1486 +18879TIP3 OH211259 4.752 1.580 1.467 -0.2676 -0.3615 0.1607 +18879TIP3 H111260 4.799 1.616 1.542 -1.7861 0.2591 0.8522 +18879TIP3 H211261 4.720 1.495 1.497 -1.9489 0.4236 0.6925 +18880TIP3 OH211262 3.319 2.990 2.088 0.5101 -0.5737 -0.0830 +18880TIP3 H111263 3.266 2.920 2.127 -0.0935 -1.0432 -1.6612 +18880TIP3 H211264 3.275 3.010 2.006 1.7407 0.3620 -0.5440 +18881TIP3 OH211265 2.922 2.811 20.891 0.0354 -0.7399 0.1214 +18881TIP3 H111266 2.879 2.890 20.860 -1.9397 -2.3337 -1.4523 +18881TIP3 H211267 2.981 2.786 20.819 0.3958 -0.9090 0.4685 +18882TIP3 OH211268 7.978 3.472 21.194 0.5890 0.5564 -0.6820 +18882TIP3 H111269 7.943 3.550 21.236 1.8935 0.3155 0.9477 +18882TIP3 H211270 7.925 3.461 21.115 -1.2170 1.6715 0.3280 +18883TIP3 OH211271 6.236 9.834 1.630 0.2740 0.9804 0.1940 +18883TIP3 H111272 6.328 9.846 1.608 0.1396 -0.7377 -1.5466 +18883TIP3 H211273 6.193 9.914 1.601 1.1034 1.5314 0.4421 +18884TIP3 OH211274 10.240 9.118 1.668 -0.7075 0.4501 -0.1817 +18884TIP3 H111275 10.171 9.166 1.622 -0.8117 -0.1660 -0.6859 +18884TIP3 H211276 10.230 9.028 1.637 -1.7856 -0.3297 2.1807 +18885TIP3 OH211277 10.221 9.437 21.973 -0.7257 0.1846 0.0344 +18885TIP3 H111278 10.264 9.522 21.966 2.5049 -1.2164 0.6412 +18885TIP3 H211279 10.294 9.374 21.979 -2.9317 -2.6378 -0.3957 +18886TIP3 OH211280 9.800 10.656 0.867 0.1095 0.1556 0.5631 +18886TIP3 H111281 9.868 10.620 0.809 -0.5004 -1.1875 0.6390 +18886TIP3 H211282 9.794 10.593 0.939 -2.2372 -0.5785 -0.1980 +18887TIP3 OH211283 10.707 10.049 0.103 0.0458 -0.0603 0.5621 +18887TIP3 H111284 10.621 10.073 0.140 -0.7406 -0.8550 -0.6716 +18887TIP3 H211285 10.699 10.069 0.010 2.0298 2.0247 0.7407 +18888TIP3 OH211286 1.378 0.935 18.309 0.0845 0.1760 0.9683 +18888TIP3 H111287 1.315 1.007 18.316 -0.1593 0.3702 -2.0622 +18888TIP3 H211288 1.431 0.957 18.232 -1.7138 -4.0347 -1.8601 +18889TIP3 OH211289 8.928 8.676 3.090 -0.1248 -0.1602 -0.0486 +18889TIP3 H111290 8.956 8.613 3.023 -1.4078 1.0351 -1.8070 +18889TIP3 H211291 8.848 8.637 3.126 -0.4221 0.0308 -0.4955 +18890TIP3 OH211292 8.602 2.685 21.121 -0.6185 0.1647 -0.0886 +18890TIP3 H111293 8.576 2.596 21.096 -0.2522 -0.2211 0.8281 +18890TIP3 H211294 8.596 2.685 21.216 2.6530 0.0064 0.2487 +18891TIP3 OH211295 1.441 10.234 0.961 0.0315 -0.3674 -0.0960 +18891TIP3 H111296 1.443 10.328 0.941 -1.1751 -0.3004 0.0530 +18891TIP3 H211297 1.436 10.192 0.875 -1.8173 -0.1931 -0.1091 +18892TIP3 OH211298 10.403 2.202 19.279 -0.0530 0.3620 0.0728 +18892TIP3 H111299 10.360 2.145 19.215 -1.4601 1.2423 0.2049 +18892TIP3 H211300 10.443 2.271 19.225 0.6126 -0.0682 0.0027 +18893TIP3 OH211301 3.555 0.337 22.379 0.2302 -0.0731 0.1575 +18893TIP3 H111302 3.498 0.412 22.365 -0.0835 -0.1359 1.0311 +18893TIP3 H211303 3.615 0.364 22.449 1.9367 0.3472 -1.4055 +18894TIP3 OH211304 4.007 4.002 21.381 0.4129 0.3677 -0.0791 +18894TIP3 H111305 4.052 3.981 21.299 1.3671 -1.2908 0.8201 +18894TIP3 H211306 3.946 3.930 21.395 1.9863 -0.7090 1.8352 +18895TIP3 OH211307 0.035 3.628 1.205 -0.4335 0.1654 0.7077 +18895TIP3 H111308 0.006 3.718 1.221 -1.8246 0.1635 -1.3818 +18895TIP3 H211309 -0.040 3.574 1.231 0.1093 -0.3533 1.2244 +18896TIP3 OH211310 7.506 7.236 20.145 -0.1608 0.2958 0.1879 +18896TIP3 H111311 7.527 7.156 20.194 1.4273 0.5942 0.0455 +18896TIP3 H211312 7.495 7.206 20.055 -1.1758 0.0226 0.3933 +18897TIP3 OH211313 4.687 1.249 2.523 -0.4489 0.3050 0.1836 +18897TIP3 H111314 4.779 1.223 2.517 -0.4715 0.3372 -0.3815 +18897TIP3 H211315 4.639 1.179 2.479 -0.8008 -0.2224 1.3748 +18898TIP3 OH211316 9.268 6.927 19.335 -0.6736 0.1048 -0.2629 +18898TIP3 H111317 9.239 6.888 19.417 -1.2074 -1.6722 -1.2406 +18898TIP3 H211318 9.201 6.902 19.271 1.5190 -1.8075 -2.0123 +18899TIP3 OH211319 9.033 4.699 22.168 -0.0186 -0.1480 -0.4432 +18899TIP3 H111320 8.984 4.736 22.095 -1.3651 -0.4348 0.2832 +18899TIP3 H211321 8.992 4.614 22.183 -0.1386 0.1463 0.9932 +18900TIP3 OH211322 6.268 1.665 3.526 -0.5838 0.2572 0.4715 +18900TIP3 H111323 6.312 1.729 3.470 0.4679 -2.1311 -1.6303 +18900TIP3 H211324 6.338 1.611 3.562 -1.5300 -2.0589 -0.9088 +18901TIP3 OH211325 11.107 11.365 19.901 0.0877 0.2041 0.1315 +18901TIP3 H111326 11.055 11.392 19.977 0.4512 -1.6788 1.0888 +18901TIP3 H211327 11.045 11.369 19.827 -1.0089 -0.5326 0.9850 +18902TIP3 OH211328 0.053 2.001 3.332 0.8299 0.5089 -0.7157 +18902TIP3 H111329 -0.027 2.053 3.321 0.7822 0.2543 -1.6053 +18902TIP3 H211330 0.107 2.053 3.392 0.2462 0.9645 -0.5751 +18903TIP3 OH211331 5.247 3.677 1.908 0.4422 -0.3023 0.2307 +18903TIP3 H111332 5.185 3.739 1.946 1.1984 -0.1984 1.3239 +18903TIP3 H211333 5.199 3.594 1.905 0.2150 -0.2069 0.9910 +18904TIP3 OH211334 5.692 0.227 21.440 -0.4822 0.1857 0.3262 +18904TIP3 H111335 5.640 0.285 21.384 -0.9615 0.7272 1.3088 +18904TIP3 H211336 5.717 0.282 21.514 2.6283 0.3252 -0.7146 +18905TIP3 OH211337 10.640 4.039 3.608 -0.0606 -0.0411 0.1096 +18905TIP3 H111338 10.656 3.950 3.640 -1.0149 -0.4773 -0.5758 +18905TIP3 H211339 10.642 4.031 3.513 -1.1404 0.4720 0.0288 +18906TIP3 OH211340 4.112 3.232 3.278 -0.3481 0.3502 0.3183 +18906TIP3 H111341 4.025 3.195 3.265 -0.2584 -0.8645 2.5485 +18906TIP3 H211342 4.161 3.207 3.200 -1.4347 -0.7803 -0.0421 +18907TIP3 OH211343 8.436 9.055 1.202 0.1101 0.1405 0.5143 +18907TIP3 H111344 8.479 8.971 1.185 3.1743 1.5783 0.4666 +18907TIP3 H211345 8.420 9.092 1.116 -1.2327 -0.3221 0.5359 +18908TIP3 OH211346 4.328 8.119 1.128 0.3748 0.3637 -0.2346 +18908TIP3 H111347 4.344 8.211 1.110 -0.1641 1.3372 3.4307 +18908TIP3 H211348 4.236 8.105 1.103 0.4026 0.8664 -0.6351 +18909TIP3 OH211349 11.541 8.691 20.553 -0.0188 0.3238 -0.0387 +18909TIP3 H111350 11.554 8.634 20.477 1.2504 -0.2322 0.5552 +18909TIP3 H211351 11.462 8.657 20.595 0.9273 -1.3194 0.5208 +18910TIP3 OH211352 10.973 4.486 0.413 -0.4757 0.4633 -0.8168 +18910TIP3 H111353 11.058 4.460 0.451 -0.2163 -0.1493 -1.7825 +18910TIP3 H211354 10.992 4.502 0.321 -0.9353 2.7513 -0.5786 +18911TIP3 OH211355 8.429 7.250 20.871 -0.0765 -0.4047 -0.3833 +18911TIP3 H111356 8.448 7.171 20.821 -1.3498 -0.4587 -0.8224 +18911TIP3 H211357 8.396 7.218 20.955 2.7058 -0.3205 0.8490 +18912TIP3 OH211358 4.711 10.705 19.003 0.5235 -0.3092 0.5333 +18912TIP3 H111359 4.680 10.780 18.952 0.7482 -0.4675 0.1667 +18912TIP3 H211360 4.733 10.639 18.938 0.2132 -0.7391 0.8589 +18913TIP3 OH211361 1.227 8.633 20.090 -0.6618 0.4236 0.2957 +18913TIP3 H111362 1.177 8.565 20.046 0.9379 -0.5817 -0.0543 +18913TIP3 H211363 1.232 8.604 20.181 0.3524 -0.1436 0.0653 +18914TIP3 OH211364 8.300 2.233 3.091 0.8565 -0.4113 -0.2488 +18914TIP3 H111365 8.261 2.308 3.137 0.8485 -1.2086 1.1157 +18914TIP3 H211366 8.270 2.241 3.001 -1.1851 -0.1256 0.3975 +18915TIP3 OH211367 6.383 0.358 21.769 -0.4918 -0.1096 0.1964 +18915TIP3 H111368 6.288 0.342 21.767 -0.5253 0.1109 -0.7146 +18915TIP3 H211369 6.415 0.306 21.842 -1.5317 1.0801 1.5547 +18916TIP3 OH211370 7.146 7.895 21.200 -0.4275 0.1240 0.0921 +18916TIP3 H111371 7.191 7.828 21.251 -0.1581 1.4546 1.6729 +18916TIP3 H211372 7.064 7.910 21.246 0.3870 2.2751 0.9706 +18917TIP3 OH211373 3.529 5.420 0.687 0.1177 -0.0366 -0.0974 +18917TIP3 H111374 3.597 5.477 0.652 0.7100 0.1882 1.3422 +18917TIP3 H211375 3.569 5.333 0.687 0.1212 -0.0353 -0.0048 +18918TIP3 OH211376 7.303 0.020 20.891 -0.1102 -0.7859 0.4517 +18918TIP3 H111377 7.357 0.078 20.945 -1.6491 -1.3831 2.8044 +18918TIP3 H211378 7.348 -0.065 20.895 1.3158 -0.2085 -1.7158 +18919TIP3 OH211379 3.588 3.181 19.275 -0.3588 0.5394 0.3732 +18919TIP3 H111380 3.499 3.152 19.296 -0.8361 1.7165 0.0669 +18919TIP3 H211381 3.641 3.101 19.275 -1.3909 -0.1525 0.7041 +18920TIP3 OH211382 10.535 10.586 18.999 0.0610 0.8605 0.2022 +18920TIP3 H111383 10.593 10.659 19.021 -0.6591 1.6964 -0.6230 +18920TIP3 H211384 10.566 10.514 19.055 3.0593 0.7027 -1.4602 +18921TIP3 OH211385 3.169 6.251 19.660 -0.1200 -0.0329 0.1970 +18921TIP3 H111386 3.215 6.180 19.615 0.4155 0.1226 0.4946 +18921TIP3 H211387 3.128 6.209 19.736 2.5817 0.4169 2.0505 +18922TIP3 OH211388 3.869 1.536 3.473 -0.0533 0.5318 0.4914 +18922TIP3 H111389 3.907 1.507 3.555 0.2620 1.6055 0.7373 +18922TIP3 H211390 3.880 1.461 3.413 0.1592 -0.0670 1.2710 +18923TIP3 OH211391 6.093 2.170 21.965 -0.2856 0.3430 0.2154 +18923TIP3 H111392 6.140 2.233 21.911 0.9932 -0.1107 0.7579 +18923TIP3 H211393 6.096 2.089 21.914 -0.0437 0.1898 0.4721 +18924TIP3 OH211394 1.876 4.181 0.270 0.2403 0.3143 -0.1507 +18924TIP3 H111395 1.827 4.236 0.209 -1.6493 0.4799 1.4273 +18924TIP3 H211396 1.851 4.091 0.246 1.3720 0.2346 -1.1136 +18925TIP3 OH211397 4.527 9.442 0.527 -0.4417 0.2813 -0.2264 +18925TIP3 H111398 4.513 9.468 0.618 0.9077 0.2028 0.0367 +18925TIP3 H211399 4.485 9.510 0.475 0.1783 1.2324 0.4647 +18926TIP3 OH211400 7.223 1.325 1.780 -0.2328 -0.2252 0.0358 +18926TIP3 H111401 7.248 1.277 1.859 -0.1683 2.2147 1.6027 +18926TIP3 H211402 7.245 1.265 1.708 1.0959 -1.9668 1.7675 +18927TIP3 OH211403 0.354 2.851 20.794 -0.0034 0.0489 0.2513 +18927TIP3 H111404 0.363 2.790 20.867 1.4415 -1.4715 -1.1333 +18927TIP3 H211405 0.433 2.906 20.799 -1.5776 2.3506 1.8619 +18928TIP3 OH211406 2.745 7.732 20.156 0.9567 0.3248 -0.1499 +18928TIP3 H111407 2.698 7.651 20.135 0.8146 0.8289 -1.9895 +18928TIP3 H211408 2.838 7.709 20.145 0.9895 0.0955 0.5745 +18929TIP3 OH211409 1.867 2.528 21.062 -0.0970 0.2083 -0.3175 +18929TIP3 H111410 1.872 2.593 21.132 -0.4700 -2.1536 2.0573 +18929TIP3 H211411 1.774 2.506 21.055 0.1703 -1.0593 -0.0958 +18930TIP3 OH211412 11.240 4.615 2.543 0.0966 0.0633 -0.5260 +18930TIP3 H111413 11.332 4.614 2.569 -0.4357 -0.2146 1.4694 +18930TIP3 H211414 11.214 4.523 2.541 -0.5010 0.2007 0.3664 +18931TIP3 OH211415 3.370 6.612 0.945 0.3611 -0.2386 -0.1550 +18931TIP3 H111416 3.348 6.531 0.899 0.2605 -0.7285 0.7337 +18931TIP3 H211417 3.286 6.647 0.975 0.4714 -0.2595 0.1909 +18932TIP3 OH211418 10.071 10.074 1.711 -0.5608 -0.5298 0.3030 +18932TIP3 H111419 10.072 10.147 1.774 -4.5830 0.4201 -0.4266 +18932TIP3 H211420 10.070 9.996 1.765 0.0847 0.1091 1.2686 +18933TIP3 OH211421 8.561 4.168 3.240 -0.2199 -0.0071 0.4672 +18933TIP3 H111422 8.521 4.248 3.204 -0.3904 0.3476 1.4064 +18933TIP3 H211423 8.508 4.148 3.317 0.4683 -0.4270 0.8375 +18934TIP3 OH211424 5.483 2.703 0.960 -0.1476 -0.2170 -0.7079 +18934TIP3 H111425 5.562 2.749 0.931 -0.5295 0.7958 -0.1870 +18934TIP3 H211426 5.411 2.758 0.929 -0.6672 -1.2832 -1.4290 +18935TIP3 OH211427 2.993 10.476 0.294 0.3617 -0.6446 -0.5208 +18935TIP3 H111428 3.051 10.421 0.241 0.0212 -0.1337 -1.4481 +18935TIP3 H211429 2.906 10.464 0.255 0.5088 1.6830 -1.7458 +18936TIP3 OH211430 10.197 2.751 22.261 -0.1993 -0.1577 -0.3123 +18936TIP3 H111431 10.242 2.723 22.340 -0.1648 -0.0829 -0.3064 +18936TIP3 H211432 10.132 2.683 22.245 0.0825 -0.3959 -0.4617 +18937TIP3 OH211433 7.342 6.011 18.742 0.3935 0.4940 -0.5253 +18937TIP3 H111434 7.401 6.043 18.811 -1.1218 0.4543 0.8680 +18937TIP3 H211435 7.360 5.917 18.737 -0.2097 0.2971 0.6096 +18938TIP3 OH211436 7.716 8.599 0.071 0.8193 0.3630 -0.2443 +18938TIP3 H111437 7.746 8.682 0.035 -1.4586 0.6842 -1.5932 +18938TIP3 H211438 7.638 8.622 0.122 0.1888 -0.9191 -0.5873 +18939TIP3 OH211439 4.410 5.194 21.005 0.1497 -0.1369 0.3034 +18939TIP3 H111440 4.355 5.273 21.007 -0.4458 -0.5556 1.0662 +18939TIP3 H211441 4.432 5.179 21.097 0.3088 -0.8241 0.1533 +18940TIP3 OH211442 9.120 8.140 3.094 0.1510 -0.6104 0.5460 +18940TIP3 H111443 9.054 8.150 3.162 0.5002 2.3107 0.5689 +18940TIP3 H211444 9.182 8.076 3.129 -0.6016 -0.4730 2.1945 +18941TIP3 OH211445 6.763 1.395 0.219 0.0582 -0.5891 -0.0748 +18941TIP3 H111446 6.842 1.421 0.171 -0.1215 -0.2193 -0.1717 +18941TIP3 H211447 6.737 1.313 0.178 -0.8832 0.4035 -1.5710 +18942TIP3 OH211448 2.256 3.994 19.407 -0.4262 -0.6242 -0.5110 +18942TIP3 H111449 2.216 4.054 19.470 -0.7151 -1.4764 0.1471 +18942TIP3 H211450 2.294 4.051 19.340 -2.8211 0.2614 -1.2390 +18943TIP3 OH211451 7.617 7.010 21.815 -0.2935 -0.1048 -0.3617 +18943TIP3 H111452 7.683 6.941 21.804 0.7330 0.8129 -0.1927 +18943TIP3 H211453 7.588 7.030 21.726 0.6174 0.3619 -0.5744 +18944TIP3 OH211454 5.653 8.862 2.065 -0.7069 0.5638 0.4381 +18944TIP3 H111455 5.567 8.904 2.059 -1.0563 -0.2657 -0.8805 +18944TIP3 H211456 5.634 8.772 2.089 -0.2190 0.3221 -0.0620 +18945TIP3 OH211457 0.747 2.513 19.836 -0.5612 -0.1718 -0.0915 +18945TIP3 H111458 0.760 2.437 19.892 -0.7017 0.1279 0.3449 +18945TIP3 H211459 0.652 2.523 19.829 -0.6028 -1.2325 -1.7685 +18946TIP3 OH211460 0.847 1.669 0.719 -0.1562 -0.0219 0.2691 +18946TIP3 H111461 0.847 1.762 0.699 1.0716 -0.1190 -0.2390 +18946TIP3 H211462 0.755 1.648 0.737 -0.8333 0.7658 -2.0499 +18947TIP3 OH211463 8.978 1.372 1.170 -0.7432 -0.2567 -0.4913 +18947TIP3 H111464 9.033 1.307 1.128 0.4509 0.2871 0.1931 +18947TIP3 H211465 8.888 1.344 1.151 -0.2934 -2.6064 0.5345 +18948TIP3 OH211466 9.926 1.716 3.410 -0.3316 0.1501 -0.1486 +18948TIP3 H111467 9.976 1.763 3.344 -0.0031 1.1082 0.7652 +18948TIP3 H211468 9.911 1.779 3.480 -0.4908 -0.8889 0.7979 +18949TIP3 OH211469 0.154 1.629 19.283 -0.0269 0.6826 -0.1960 +18949TIP3 H111470 0.126 1.680 19.207 -0.0177 0.4741 -0.3406 +18949TIP3 H211471 0.204 1.691 19.336 0.7020 0.6046 -0.7769 +18950TIP3 OH211472 4.462 7.399 21.132 0.8381 0.2100 -0.5392 +18950TIP3 H111473 4.538 7.433 21.085 -0.4191 1.5674 -1.6935 +18950TIP3 H211474 4.397 7.384 21.063 -0.6295 1.0340 0.6420 +18951TIP3 OH211475 9.615 0.403 20.948 0.4181 -0.2186 0.1195 +18951TIP3 H111476 9.614 0.497 20.962 1.0820 -0.2738 0.5760 +18951TIP3 H211477 9.696 0.386 20.901 0.2701 -0.5535 -0.0174 +18952TIP3 OH211478 9.023 11.460 19.638 -0.0512 0.2300 -0.0743 +18952TIP3 H111479 9.095 11.518 19.661 -0.5595 -0.1979 3.0686 +18952TIP3 H211480 8.952 11.518 19.611 -0.0803 1.0261 1.6182 +18953TIP3 OH211481 3.045 8.224 21.245 -0.0238 0.4109 -0.2442 +18953TIP3 H111482 2.976 8.287 21.266 0.5992 1.0658 -0.0807 +18953TIP3 H211483 3.114 8.244 21.309 -0.0323 -0.8202 0.1753 +18954TIP3 OH211484 7.443 4.401 1.783 0.2327 0.3064 -0.0014 +18954TIP3 H111485 7.390 4.466 1.830 1.3894 0.6111 0.9453 +18954TIP3 H211486 7.407 4.317 1.809 -1.0141 0.5451 -0.9048 +18955TIP3 OH211487 11.555 0.964 2.830 0.1295 -0.7575 -0.5355 +18955TIP3 H111488 11.596 1.011 2.758 0.0724 -0.8987 -0.6600 +18955TIP3 H211489 11.470 1.007 2.842 1.2576 1.1545 1.3233 +18956TIP3 OH211490 4.950 6.568 1.120 0.3317 -0.2236 0.1590 +18956TIP3 H111491 4.887 6.563 1.192 1.9809 -0.6965 1.6439 +18956TIP3 H211492 4.970 6.476 1.100 0.5317 -0.0762 -0.3221 +18957TIP3 OH211493 4.168 0.177 20.367 -0.5534 -0.4660 -0.0895 +18957TIP3 H111494 4.222 0.200 20.291 -0.6288 1.0680 0.3060 +18957TIP3 H211495 4.084 0.221 20.352 -1.6419 -2.5298 -0.5235 +18958TIP3 OH211496 4.128 5.348 0.784 0.0565 0.0772 -0.6193 +18958TIP3 H111497 4.210 5.389 0.759 0.3605 -0.7241 -0.9792 +18958TIP3 H211498 4.085 5.325 0.702 -0.8837 1.1362 -0.4535 +18959TIP3 OH211499 6.107 6.461 1.777 0.5475 0.7039 -0.0970 +18959TIP3 H111500 6.071 6.413 1.703 -0.1500 -0.3568 0.8987 +18959TIP3 H211501 6.182 6.409 1.806 -0.4375 -0.0274 1.2245 +18960TIP3 OH211502 8.285 7.096 19.585 0.2307 0.0640 -0.3170 +18960TIP3 H111503 8.358 7.039 19.563 -0.1915 -0.8570 0.5317 +18960TIP3 H211504 8.290 7.105 19.681 0.1685 1.2972 -0.4149 +18961TIP3 OH211505 2.146 3.352 0.418 -0.0186 -0.8692 0.2663 +18961TIP3 H111506 2.202 3.308 0.482 -0.5549 0.5219 1.7734 +18961TIP3 H211507 2.151 3.445 0.442 -1.2301 -0.4506 -0.9540 +18962TIP3 OH211508 0.853 10.074 20.350 0.2757 0.4672 0.4706 +18962TIP3 H111509 0.770 10.109 20.317 0.0874 1.1655 1.5976 +18962TIP3 H211510 0.836 10.058 20.443 1.5933 1.2268 0.8648 +18963TIP3 OH211511 3.249 10.275 20.951 0.0955 -0.5921 0.1381 +18963TIP3 H111512 3.327 10.284 20.895 1.2286 -1.1176 1.5672 +18963TIP3 H211513 3.276 10.215 21.020 -1.7989 -1.2459 0.3625 +18964TIP3 OH211514 5.416 1.278 0.108 -0.3773 0.3082 0.0420 +18964TIP3 H111515 5.374 1.327 0.178 -1.8900 -0.2277 -0.4582 +18964TIP3 H211516 5.358 1.289 0.033 0.5441 -0.2135 -0.7725 +18965TIP3 OH211517 10.646 9.491 0.645 -0.2437 0.2872 0.6082 +18965TIP3 H111518 10.570 9.445 0.681 -0.7981 1.3081 0.7619 +18965TIP3 H211519 10.718 9.467 0.704 -0.3662 -0.8869 0.3164 +18966TIP3 OH211520 4.024 1.509 22.355 0.3633 -0.3036 0.0515 +18966TIP3 H111521 3.978 1.425 22.364 -2.2968 0.9650 -0.8667 +18966TIP3 H211522 4.054 1.529 22.444 0.0932 -1.6790 0.4906 +18967TIP3 OH211523 8.836 11.048 19.456 -0.0697 -0.2969 -0.1754 +18967TIP3 H111524 8.827 11.143 19.459 2.3584 -0.0189 0.3492 +18967TIP3 H211525 8.874 11.030 19.370 3.7927 -0.2227 1.3356 +18968TIP3 OH211526 9.859 4.497 2.757 -0.0583 -0.0914 -0.1251 +18968TIP3 H111527 9.852 4.408 2.789 -1.1825 0.6444 1.8766 +18968TIP3 H211528 9.928 4.537 2.810 0.2517 0.3006 -0.8119 +18969TIP3 OH211529 9.137 1.182 1.067 -0.0038 0.0057 -0.6318 +18969TIP3 H111530 9.213 1.174 1.124 0.7601 -0.6662 -1.6912 +18969TIP3 H211531 9.086 1.102 1.083 -1.2232 1.0552 1.0398 +18970TIP3 OH211532 9.845 2.126 2.800 -0.1288 -0.3296 0.4567 +18970TIP3 H111533 9.811 2.058 2.742 -0.3437 0.2424 -0.1030 +18970TIP3 H211534 9.799 2.113 2.882 1.1064 -1.9584 0.9369 +18971TIP3 OH211535 5.325 10.845 19.995 0.2596 -0.2645 -0.2445 +18971TIP3 H111536 5.353 10.921 19.945 0.8454 -0.3145 -0.0065 +18971TIP3 H211537 5.386 10.775 19.969 1.5707 0.1005 1.6255 +18972TIP3 OH211538 6.467 5.629 2.879 -0.0626 0.0281 0.2130 +18972TIP3 H111539 6.373 5.615 2.886 -0.0218 -1.9256 -1.7743 +18972TIP3 H211540 6.483 5.640 2.785 1.7332 -0.0840 0.4550 +18973TIP3 OH211541 5.089 1.485 1.643 -0.4415 0.1215 -0.3865 +18973TIP3 H111542 5.134 1.461 1.724 1.1845 2.0471 -0.6372 +18973TIP3 H211543 5.046 1.404 1.614 4.4880 -2.6531 -1.1684 +18974TIP3 OH211544 9.631 11.269 2.705 -0.2891 0.2152 0.8661 +18974TIP3 H111545 9.665 11.288 2.792 -2.5001 -1.7832 2.2502 +18974TIP3 H211546 9.546 11.313 2.702 -0.6233 -0.4641 0.0390 +18975TIP3 OH211547 8.188 2.632 1.640 -0.0673 0.4444 0.0461 +18975TIP3 H111548 8.230 2.565 1.694 1.3321 -0.3439 -1.8800 +18975TIP3 H211549 8.246 2.708 1.646 -0.1151 0.4858 -0.0212 +18976TIP3 OH211550 10.319 2.717 0.720 -0.1366 0.5077 -0.8961 +18976TIP3 H111551 10.410 2.743 0.736 -0.0350 -0.7968 0.9359 +18976TIP3 H211552 10.271 2.800 0.716 0.9052 1.1688 -0.3512 +18977TIP3 OH211553 7.395 5.853 20.382 0.2612 -0.0033 -0.0586 +18977TIP3 H111554 7.300 5.848 20.378 0.1806 -1.4416 1.8836 +18977TIP3 H211555 7.424 5.840 20.292 -1.3533 0.9975 -0.7743 +18978TIP3 OH211556 2.578 2.070 19.115 -0.1581 -0.0708 -0.8158 +18978TIP3 H111557 2.546 2.089 19.027 -0.2148 1.4744 -0.4953 +18978TIP3 H211558 2.663 2.115 19.120 -0.1318 -0.1909 -0.0971 +18979TIP3 OH211559 2.108 10.626 2.537 -0.5828 -0.0950 -0.3908 +18979TIP3 H111560 2.032 10.595 2.588 0.7407 0.0554 1.8036 +18979TIP3 H211561 2.072 10.691 2.478 -2.2155 -0.1852 0.4439 +18980TIP3 OH211562 0.204 7.686 0.163 0.2189 -0.1936 0.3236 +18980TIP3 H111563 0.193 7.612 0.104 -1.8329 -1.8982 2.5967 +18980TIP3 H211564 0.267 7.655 0.228 -0.4722 0.1121 1.1603 +18981TIP3 OH211565 8.733 10.482 0.864 0.3736 -0.4475 -0.4148 +18981TIP3 H111566 8.639 10.474 0.848 -0.0621 1.0305 1.0638 +18981TIP3 H211567 8.740 10.498 0.958 2.0308 0.2940 -0.6253 +18982TIP3 OH211568 3.405 2.619 1.910 0.3419 -0.9398 0.3284 +18982TIP3 H111569 3.384 2.634 2.002 0.1499 -0.2439 0.1768 +18982TIP3 H211570 3.499 2.637 1.904 0.8122 -3.0234 0.7948 +18983TIP3 OH211571 3.924 1.191 19.886 0.1593 0.5865 0.1468 +18983TIP3 H111572 3.984 1.116 19.883 0.3638 0.7380 -2.8141 +18983TIP3 H211573 3.938 1.230 19.972 2.1692 -1.0771 0.6558 +18984TIP3 OH211574 8.742 9.342 1.790 0.0833 0.1808 -0.1186 +18984TIP3 H111575 8.780 9.413 1.842 3.7369 -0.8162 -1.1558 +18984TIP3 H211576 8.797 9.336 1.712 -0.9440 -2.8642 -0.7789 +18985TIP3 OH211577 11.388 2.316 3.494 -0.9143 0.4968 -0.0007 +18985TIP3 H111578 11.392 2.374 3.418 -0.2991 0.3831 -0.0607 +18985TIP3 H211579 11.411 2.371 3.569 0.5294 0.1457 -0.1694 +18986TIP3 OH211580 2.834 9.391 22.466 0.0107 -0.3206 0.0921 +18986TIP3 H111581 2.890 9.449 22.519 0.5996 -2.5507 2.1246 +18986TIP3 H211582 2.779 9.450 22.416 0.3511 2.0235 2.2461 +18987TIP3 OH211583 2.552 2.342 0.823 -0.0527 -0.5040 -0.0623 +18987TIP3 H111584 2.504 2.321 0.903 1.9365 -2.2732 0.7212 +18987TIP3 H211585 2.571 2.436 0.831 -1.2369 -0.3050 0.7346 +18988TIP3 OH211586 10.829 8.999 2.719 -0.0176 -0.3096 -0.2381 +18988TIP3 H111587 10.769 8.930 2.749 -0.4316 -0.4416 -1.3385 +18988TIP3 H211588 10.916 8.967 2.744 -0.1448 -1.5526 -1.2723 +18989TIP3 OH211589 0.706 2.061 20.259 -0.4687 -0.1772 -0.8008 +18989TIP3 H111590 0.707 2.156 20.253 -0.5520 -0.1390 -0.2504 +18989TIP3 H211591 0.623 2.040 20.302 1.1171 -0.2574 2.5437 +18990TIP3 OH211592 8.611 8.117 21.356 0.5846 -0.6626 0.5467 +18990TIP3 H111593 8.559 8.090 21.432 -0.6100 -1.2802 -0.4528 +18990TIP3 H211594 8.601 8.212 21.353 -1.8508 -0.8569 -0.4863 +18991TIP3 OH211595 1.195 2.051 2.726 -0.2714 -0.1551 -0.4855 +18991TIP3 H111596 1.116 2.104 2.738 -1.2889 -0.8338 -3.3485 +18991TIP3 H211597 1.167 1.962 2.749 -0.0058 -0.2229 -0.4293 +18992TIP3 OH211598 8.792 4.550 3.208 -0.3614 0.6999 -0.5568 +18992TIP3 H111599 8.822 4.461 3.223 0.3437 0.6300 -2.2167 +18992TIP3 H211600 8.723 4.563 3.273 1.7545 0.1375 1.9494 +18993TIP3 OH211601 10.768 3.384 21.639 -0.0048 -0.3646 -0.2909 +18993TIP3 H111602 10.694 3.328 21.661 0.6668 -0.3462 2.3321 +18993TIP3 H211603 10.839 3.353 21.696 1.8641 -0.0171 -2.3104 +18994TIP3 OH211604 6.337 9.578 1.325 0.4433 -0.0593 0.1793 +18994TIP3 H111605 6.264 9.569 1.263 -0.3990 0.9806 0.9859 +18994TIP3 H211606 6.329 9.667 1.359 2.6840 0.4271 -0.4105 +18995TIP3 OH211607 6.878 2.291 21.718 -0.3601 0.0278 -0.5288 +18995TIP3 H111608 6.904 2.244 21.797 2.2269 -1.6385 -2.2208 +18995TIP3 H211609 6.960 2.330 21.686 -1.8490 3.1146 -0.9351 +18996TIP3 OH211610 10.623 2.952 3.274 -0.1859 0.2788 -0.2852 +18996TIP3 H111611 10.625 2.887 3.203 -1.9017 -1.2686 0.9700 +18996TIP3 H211612 10.701 2.932 3.326 -0.3306 -0.3620 -0.2957 +18997TIP3 OH211613 8.645 8.923 19.504 0.2601 0.4067 0.5085 +18997TIP3 H111614 8.668 8.875 19.584 1.7583 -0.2823 -0.2934 +18997TIP3 H211615 8.594 8.998 19.535 -0.6853 -0.7722 1.9446 +18998TIP3 OH211616 3.924 10.898 1.277 0.4558 -0.8710 -0.4203 +18998TIP3 H111617 3.911 10.803 1.273 -1.3548 -0.7990 1.5129 +18998TIP3 H211618 4.004 10.909 1.329 2.1755 -1.2876 -2.8349 +18999TIP3 OH211619 0.971 2.803 1.666 0.2069 0.0806 -0.5918 +18999TIP3 H111620 0.989 2.868 1.598 -0.6249 0.8052 -0.1518 +18999TIP3 H211621 0.999 2.846 1.747 -0.3674 -0.0982 -0.2954 +19000TIP3 OH211622 1.900 8.315 21.261 0.3241 -0.5246 -0.0404 +19000TIP3 H111623 1.978 8.263 21.281 0.3479 -0.0213 1.2934 +19000TIP3 H211624 1.828 8.266 21.302 0.1364 -0.2885 -0.0848 +19001TIP3 OH211625 6.277 10.470 20.596 -0.1966 -0.1669 -0.3821 +19001TIP3 H111626 6.301 10.550 20.643 0.0463 0.1536 -1.0405 +19001TIP3 H211627 6.209 10.498 20.534 1.1208 -0.0705 -1.8721 +19002TIP3 OH211628 1.443 11.215 0.798 0.9135 0.3807 0.6104 +19002TIP3 H111629 1.536 11.209 0.776 1.8022 3.1056 2.9750 +19002TIP3 H211630 1.418 11.303 0.771 -1.3992 -0.7034 -1.0627 +19003TIP3 OH211631 7.080 8.523 22.089 -0.2226 0.1048 -0.7577 +19003TIP3 H111632 7.010 8.583 22.063 -0.1138 -0.3771 -2.2317 +19003TIP3 H211633 7.090 8.538 22.183 -1.4806 1.0345 -0.7452 +19004TIP3 OH211634 3.338 8.783 20.191 -0.3435 -0.3150 -0.0863 +19004TIP3 H111635 3.346 8.847 20.262 0.1772 0.8857 -1.2036 +19004TIP3 H211636 3.394 8.816 20.121 -0.7175 -1.5613 -1.0223 +19005TIP3 OH211637 3.700 6.710 2.655 -0.2648 0.0701 0.3506 +19005TIP3 H111638 3.723 6.670 2.739 0.0969 0.8510 0.6311 +19005TIP3 H211639 3.645 6.645 2.612 -0.8898 -0.1394 1.4108 +19006TIP3 OH211640 7.969 2.351 22.008 -0.2056 0.3508 -0.0816 +19006TIP3 H111641 8.029 2.309 21.947 1.1623 2.1237 -0.0310 +19006TIP3 H211642 7.997 2.322 22.094 -0.1230 0.3265 -0.1160 +19007TIP3 OH211643 7.475 6.815 2.898 -0.5310 -0.0070 -0.1448 +19007TIP3 H111644 7.447 6.770 2.977 -0.2255 1.0919 0.6085 +19007TIP3 H211645 7.441 6.904 2.907 1.2232 0.7140 -0.2675 +19008TIP3 OH211646 2.614 4.367 21.123 -0.1997 0.5329 0.3104 +19008TIP3 H111647 2.536 4.357 21.178 -0.8395 0.9652 -0.4973 +19008TIP3 H211648 2.591 4.436 21.062 0.6962 0.4161 -0.1654 +19009TIP3 OH211649 11.014 5.290 19.812 0.0762 0.3019 -0.0358 +19009TIP3 H111650 11.037 5.199 19.792 0.5465 0.4482 -0.1810 +19009TIP3 H211651 10.981 5.325 19.730 -0.8352 0.0536 0.2045 +19010TIP3 OH211652 7.817 9.032 2.461 -0.0104 -0.2832 0.3324 +19010TIP3 H111653 7.780 8.961 2.409 -1.0112 0.0863 0.5151 +19010TIP3 H211654 7.744 9.094 2.472 1.3796 1.9052 -1.7601 +19011TIP3 OH211655 10.911 5.386 1.776 0.2910 0.2360 -0.5631 +19011TIP3 H111656 10.826 5.385 1.731 0.2359 0.3635 -0.4642 +19011TIP3 H211657 10.937 5.478 1.774 -0.7603 0.6401 1.6020 +19012TIP3 OH211658 3.582 8.058 2.879 -0.0829 -0.2256 -0.8867 +19012TIP3 H111659 3.563 8.068 2.785 0.2738 -1.0817 -1.0625 +19012TIP3 H211660 3.537 7.977 2.904 -0.3210 0.0894 -0.2694 +19013TIP3 OH211661 4.018 3.851 1.302 0.0128 -0.0379 -0.3293 +19013TIP3 H111662 4.069 3.889 1.231 1.6436 0.0234 0.8205 +19013TIP3 H211663 3.930 3.838 1.265 0.8223 -0.0583 -2.3467 +19014TIP3 OH211664 8.291 6.866 0.406 -0.2628 0.1966 0.3742 +19014TIP3 H111665 8.282 6.931 0.336 -0.5175 0.2255 0.4317 +19014TIP3 H211666 8.384 6.867 0.428 0.0586 -0.7834 -0.8950 +19015TIP3 OH211667 9.827 4.077 2.791 -0.2932 0.6610 0.1869 +19015TIP3 H111668 9.737 4.073 2.758 0.9942 2.1489 -4.1960 +19015TIP3 H211669 9.865 3.992 2.766 -0.0606 0.6340 0.6243 +19016TIP3 OH211670 9.516 10.749 20.438 -0.3650 0.1472 0.1785 +19016TIP3 H111671 9.528 10.740 20.343 -1.5485 0.0507 0.0193 +19016TIP3 H211672 9.421 10.753 20.449 -0.2159 1.9935 1.1874 +19017TIP3 OH211673 5.578 11.206 22.056 0.0083 0.2262 -0.0365 +19017TIP3 H111674 5.483 11.204 22.071 0.0919 2.0621 1.0913 +19017TIP3 H211675 5.591 11.275 21.991 0.5948 0.4989 0.3528 +19018TIP3 OH211676 2.583 10.405 2.291 -0.7600 -0.4495 -0.5156 +19018TIP3 H111677 2.510 10.448 2.246 -0.3397 0.0997 -0.6863 +19018TIP3 H211678 2.639 10.374 2.220 -0.5680 -0.4083 -0.3813 +19019TIP3 OH211679 8.821 4.174 1.386 -0.4794 0.2147 0.3669 +19019TIP3 H111680 8.756 4.204 1.449 -0.7407 1.0125 -0.2688 +19019TIP3 H211681 8.863 4.254 1.355 0.9680 -0.2940 0.9175 +19020TIP3 OH211682 11.375 6.889 19.515 0.4561 -0.2334 0.2126 +19020TIP3 H111683 11.416 6.869 19.431 -1.6137 -2.6206 -0.3590 +19020TIP3 H211684 11.433 6.850 19.580 0.7075 -0.8291 -0.3484 +19021TIP3 OH211685 1.745 10.336 22.269 -0.4055 0.4907 0.1877 +19021TIP3 H111686 1.816 10.342 22.333 0.5528 1.1992 -0.9149 +19021TIP3 H211687 1.789 10.329 22.185 -1.6532 0.0727 -0.4574 +19022TIP3 OH211688 0.088 11.463 0.327 0.1336 -0.8428 0.1673 +19022TIP3 H111689 0.066 11.492 0.416 1.0226 -0.1171 0.1653 +19022TIP3 H211690 0.099 11.369 0.335 -1.0735 -0.9696 0.5502 +19023TIP3 OH211691 2.012 1.040 20.594 0.7223 0.1658 0.4967 +19023TIP3 H111692 1.953 1.115 20.582 1.2403 0.8591 2.0140 +19023TIP3 H211693 1.971 0.988 20.662 0.6830 -0.6268 -0.1204 +19024TIP3 OH211694 5.060 9.568 20.137 -0.2770 1.1228 0.2112 +19024TIP3 H111695 5.108 9.596 20.215 1.3188 -0.1674 -0.2381 +19024TIP3 H211696 5.118 9.592 20.064 0.3034 -1.5033 -0.2811 +19025TIP3 OH211697 7.173 8.148 19.679 0.6093 -0.3165 -0.4493 +19025TIP3 H111698 7.140 8.117 19.764 1.8177 -1.8988 -0.4966 +19025TIP3 H211699 7.134 8.234 19.668 0.2253 -0.1689 1.6072 +19026TIP3 OH211700 10.669 5.819 2.309 -0.2063 -0.3211 -0.1280 +19026TIP3 H111701 10.680 5.908 2.275 -0.3924 0.0482 0.7623 +19026TIP3 H211702 10.749 5.773 2.282 0.9493 0.7458 1.3360 +19027TIP3 OH211703 10.566 5.973 1.962 0.4294 -0.1294 0.1173 +19027TIP3 H111704 10.610 6.007 2.040 -1.9120 -0.3566 1.6520 +19027TIP3 H211705 10.615 6.010 1.889 2.1480 0.8728 1.6870 +19028TIP3 OH211706 10.313 3.684 0.631 0.2071 0.0305 -0.5124 +19028TIP3 H111707 10.275 3.692 0.719 0.2174 -1.6864 -0.3219 +19028TIP3 H211708 10.386 3.624 0.642 -0.9395 -1.7441 -2.0109 +19029TIP3 OH211709 7.172 0.368 0.522 0.0051 -0.3504 -0.2313 +19029TIP3 H111710 7.205 0.340 0.437 0.3320 1.9586 -0.9403 +19029TIP3 H211711 7.246 0.414 0.562 -1.4092 2.5403 -0.6898 +19030TIP3 OH211712 8.422 8.591 19.883 -0.0282 -0.3132 -0.0768 +19030TIP3 H111713 8.412 8.682 19.856 -0.6379 -0.4257 -0.2657 +19030TIP3 H211714 8.516 8.576 19.884 0.2205 0.9662 2.2132 +19031TIP3 OH211715 7.302 2.754 19.304 0.1806 -0.4472 0.1116 +19031TIP3 H111716 7.397 2.767 19.304 0.0475 0.5831 0.3377 +19031TIP3 H211717 7.278 2.751 19.396 -0.1107 0.1362 0.0586 +19032TIP3 OH211718 10.949 4.409 1.643 0.2143 -0.0402 0.1584 +19032TIP3 H111719 10.991 4.451 1.567 0.7726 -0.5694 0.1640 +19032TIP3 H211720 10.867 4.373 1.608 0.6737 -0.6652 -0.3110 +19033TIP3 OH211721 6.574 1.525 21.992 -0.2984 0.3468 0.2011 +19033TIP3 H111722 6.576 1.572 21.909 -0.4816 2.1803 1.1779 +19033TIP3 H211723 6.653 1.553 22.037 -0.0134 -0.9108 0.5210 +19034TIP3 OH211724 10.452 2.389 1.279 0.4045 0.0893 0.2926 +19034TIP3 H111725 10.431 2.330 1.351 -1.7064 -0.4885 -0.7207 +19034TIP3 H211726 10.517 2.342 1.226 0.4390 -0.3385 0.7190 +19035TIP3 OH211727 6.573 7.511 2.926 -0.6089 0.0131 -0.3035 +19035TIP3 H111728 6.525 7.548 3.000 -2.4004 1.0207 -1.8824 +19035TIP3 H211729 6.528 7.428 2.908 -2.0516 1.0942 -1.9663 +19036TIP3 OH211730 10.341 5.310 20.816 0.2834 -0.3023 -0.1619 +19036TIP3 H111731 10.260 5.322 20.866 -0.6852 -4.3324 -0.4239 +19036TIP3 H211732 10.402 5.270 20.878 0.0035 -2.7123 -1.3083 +19037TIP3 OH211733 6.065 5.830 22.305 -0.2291 -0.6490 0.0053 +19037TIP3 H111734 6.115 5.903 22.342 0.6807 -1.4984 0.4957 +19037TIP3 H211735 6.131 5.765 22.282 -0.9611 -1.0257 -1.1237 +19038TIP3 OH211736 8.037 10.890 0.389 0.1390 -0.5638 -0.4739 +19038TIP3 H111737 8.015 10.825 0.455 0.6090 -0.0827 0.1598 +19038TIP3 H211738 8.117 10.856 0.348 0.6442 -0.1551 0.1714 +19039TIP3 OH211739 7.462 4.788 0.373 0.4696 -0.4274 -0.3787 +19039TIP3 H111740 7.517 4.731 0.427 2.5111 0.0807 -1.8347 +19039TIP3 H211741 7.436 4.859 0.433 1.4043 -0.6755 0.3551 +19040TIP3 OH211742 3.588 2.236 20.379 -0.1663 -0.0987 0.7033 +19040TIP3 H111743 3.545 2.210 20.297 -1.5022 -0.4038 1.4746 +19040TIP3 H211744 3.530 2.303 20.416 0.4844 0.1161 1.3439 +19041TIP3 OH211745 9.832 10.914 19.988 0.0260 -0.2583 -1.0139 +19041TIP3 H111746 9.805 10.930 20.078 2.5203 0.4713 -0.3203 +19041TIP3 H211747 9.861 11.000 19.956 0.9378 -0.8486 -1.8565 +19042TIP3 OH211748 2.978 4.030 3.405 -0.4107 0.0070 0.5319 +19042TIP3 H111749 2.946 4.012 3.494 -0.0818 1.0534 0.8795 +19042TIP3 H211750 3.001 4.122 3.407 1.1166 -0.3366 -0.1791 +19043TIP3 OH211751 6.758 10.371 18.683 -0.3040 -0.1616 -0.2097 +19043TIP3 H111752 6.829 10.332 18.733 0.1813 -1.9197 -2.1398 +19043TIP3 H211753 6.682 10.315 18.702 0.2428 -1.8398 -2.4845 +19044TIP3 OH211754 4.002 0.308 20.098 0.5144 0.0397 0.1465 +19044TIP3 H111755 3.931 0.370 20.118 -0.5108 -0.8623 -0.5437 +19044TIP3 H211756 3.975 0.226 20.140 -0.5668 -1.2511 -2.7439 +19045TIP3 OH211757 8.474 7.587 1.616 -0.1248 0.2681 0.1243 +19045TIP3 H111758 8.520 7.541 1.686 -2.8026 -1.3623 0.9566 +19045TIP3 H211759 8.445 7.517 1.557 -1.4438 1.1866 -0.3657 +19046TIP3 OH211760 0.314 1.481 2.171 0.1622 0.0906 0.6169 +19046TIP3 H111761 0.291 1.458 2.081 -0.3862 -0.7133 0.9434 +19046TIP3 H211762 0.407 1.504 2.168 0.4230 -0.9695 0.0257 +19047TIP3 OH211763 1.237 3.719 18.844 0.1426 -0.0216 0.6550 +19047TIP3 H111764 1.257 3.642 18.790 1.0658 1.0168 -0.5665 +19047TIP3 H211765 1.247 3.793 18.784 -1.5707 1.0192 1.5691 +19048TIP3 OH211766 4.442 0.574 19.646 -0.7251 -0.2666 -0.0811 +19048TIP3 H111767 4.377 0.578 19.716 -0.0552 -0.9536 0.6115 +19048TIP3 H211768 4.519 0.619 19.683 -1.0552 1.2992 -1.1999 +19049TIP3 OH211769 0.605 9.375 20.740 0.5637 0.2468 0.1966 +19049TIP3 H111770 0.548 9.326 20.800 0.0260 0.2794 -0.2795 +19049TIP3 H211771 0.549 9.396 20.666 1.4591 -0.6224 -0.7632 +19050TIP3 OH211772 6.649 0.818 0.609 -0.5361 0.7410 0.4196 +19050TIP3 H111773 6.629 0.725 0.616 -2.5137 1.1635 1.2448 +19050TIP3 H211774 6.722 0.833 0.669 -0.5586 -0.1828 0.6832 +19051TIP3 OH211775 6.883 5.989 19.265 0.1866 0.4047 0.6175 +19051TIP3 H111776 6.942 5.916 19.251 0.5653 0.4341 1.9014 +19051TIP3 H211777 6.833 5.965 19.343 -1.9184 0.1301 -0.7310 +19052TIP3 OH211778 6.016 2.365 19.739 0.1070 -0.4479 -0.1691 +19052TIP3 H111779 6.057 2.326 19.662 0.5775 -0.5559 0.1299 +19052TIP3 H211780 6.027 2.299 19.808 -0.8540 -0.6169 -0.1603 +19053TIP3 OH211781 7.667 2.606 18.859 0.1227 0.1192 -0.4639 +19053TIP3 H111782 7.728 2.537 18.884 0.1710 0.8534 1.7176 +19053TIP3 H211783 7.596 2.560 18.815 0.9483 -1.0955 -0.5893 +19054TIP3 OH211784 8.954 10.938 2.500 0.2698 0.1236 0.1355 +19054TIP3 H111785 8.953 11.033 2.497 0.3433 0.1507 0.7516 +19054TIP3 H211786 8.948 10.910 2.409 -1.0778 0.7048 0.0346 +19055TIP3 OH211787 6.904 3.920 2.273 0.6245 0.5573 0.3614 +19055TIP3 H111788 6.978 3.860 2.271 0.0853 -0.1210 -0.1979 +19055TIP3 H211789 6.888 3.940 2.180 1.4997 2.4847 0.5804 +19056TIP3 OH211790 9.123 3.151 1.857 -0.0732 -0.1621 -0.2553 +19056TIP3 H111791 9.100 3.085 1.922 -2.4846 -0.3917 -1.2722 +19056TIP3 H211792 9.145 3.101 1.779 2.2852 0.1422 0.1199 +19057TIP3 OH211793 5.688 6.465 3.378 -0.2696 0.0438 0.2641 +19057TIP3 H111794 5.768 6.475 3.429 -0.7031 -0.3438 1.0384 +19057TIP3 H211795 5.678 6.371 3.366 -0.5230 0.0977 0.0418 +19058TIP3 OH211796 4.382 0.259 22.548 -0.0641 -0.1588 -0.3346 +19058TIP3 H111797 4.310 0.315 22.521 -0.3102 -0.2909 0.0407 +19058TIP3 H211798 4.397 0.201 22.474 -0.9381 -0.7275 -0.0700 +19059TIP3 OH211799 9.093 2.530 20.222 0.1570 -0.5532 0.2807 +19059TIP3 H111800 8.999 2.515 20.227 0.1403 -0.1954 1.1830 +19059TIP3 H211801 9.105 2.620 20.253 0.9394 -1.1100 1.7106 +19060TIP3 OH211802 10.480 3.996 2.599 -0.9428 -0.8483 0.1050 +19060TIP3 H111803 10.451 4.086 2.583 -0.2108 -0.6370 -0.0663 +19060TIP3 H211804 10.460 3.950 2.517 0.5106 -0.3583 -0.5519 +19061TIP3 OH211805 6.143 1.329 2.212 -0.0271 0.0967 -0.2631 +19061TIP3 H111806 6.106 1.293 2.293 -1.4853 -0.3684 -1.0917 +19061TIP3 H211807 6.068 1.337 2.153 1.0339 0.1998 -1.6526 +19062TIP3 OH211808 10.040 10.566 22.140 1.0271 -0.2789 0.2568 +19062TIP3 H111809 9.967 10.624 22.117 0.2695 -1.0431 0.7156 +19062TIP3 H211810 10.033 10.554 22.234 1.7805 -0.3290 0.3136 +19063TIP3 OH211811 5.828 2.962 3.354 0.0541 0.1350 0.4066 +19063TIP3 H111812 5.870 2.917 3.427 0.8103 1.8250 1.0765 +19063TIP3 H211813 5.855 2.914 3.276 -0.9593 -1.8612 1.2073 +19064TIP3 OH211814 9.847 9.473 22.483 0.7995 0.2309 0.2482 +19064TIP3 H111815 9.891 9.450 22.566 -0.3622 -3.0267 0.0982 +19064TIP3 H211816 9.871 9.403 22.423 0.6302 1.8866 -1.8960 +19065TIP3 OH211817 0.617 2.261 18.317 -0.3813 0.5477 -0.3071 +19065TIP3 H111818 0.700 2.260 18.269 -0.1566 -1.4096 0.0363 +19065TIP3 H211819 0.617 2.344 18.364 1.8975 0.1810 0.4754 +19066TIP3 OH211820 0.746 8.862 0.735 0.2759 1.0211 -0.1141 +19066TIP3 H111821 0.695 8.793 0.778 2.1269 -0.4400 -0.1344 +19066TIP3 H211822 0.717 8.861 0.644 0.2835 0.2538 -0.1141 +19067TIP3 OH211823 10.913 0.546 22.291 0.4075 -0.6370 -0.0431 +19067TIP3 H111824 10.961 0.560 22.210 2.4792 -0.4008 1.1491 +19067TIP3 H211825 10.865 0.465 22.277 0.7260 -0.5967 -1.5009 +19068TIP3 OH211826 5.252 11.083 19.324 -0.6465 0.4043 -0.1695 +19068TIP3 H111827 5.159 11.098 19.339 -1.1663 -1.9003 -0.7538 +19068TIP3 H211828 5.284 11.165 19.286 -2.6066 0.9553 -0.7160 +19069TIP3 OH211829 10.692 4.528 20.365 -0.4899 0.1525 0.3444 +19069TIP3 H111830 10.688 4.622 20.381 -1.2938 -0.0791 1.7113 +19069TIP3 H211831 10.641 4.490 20.437 -0.9109 -1.2716 -0.6721 +19070TIP3 OH211832 0.312 1.558 22.087 0.0286 0.1351 1.0844 +19070TIP3 H111833 0.266 1.488 22.041 1.4660 0.5601 -1.1699 +19070TIP3 H211834 0.404 1.543 22.066 0.6293 1.1377 2.8313 +19071TIP3 OH211835 3.909 4.444 1.218 -0.0440 -0.1502 -0.0048 +19071TIP3 H111836 3.914 4.540 1.214 0.1485 -0.1806 -0.8404 +19071TIP3 H211837 3.837 4.426 1.278 1.0485 0.4896 1.5773 +19072TIP3 OH211838 4.398 3.478 21.686 -0.0637 0.4620 -0.8570 +19072TIP3 H111839 4.334 3.422 21.642 0.3109 0.5315 -1.5024 +19072TIP3 H211840 4.369 3.567 21.666 -1.7647 0.5954 1.7399 +19073TIP3 OH211841 10.836 1.567 2.985 -0.6995 0.1121 0.5521 +19073TIP3 H111842 10.847 1.660 2.969 0.9885 0.2049 1.9619 +19073TIP3 H211843 10.834 1.528 2.898 -0.0384 1.3386 -0.0380 +19074TIP3 OH211844 7.750 4.149 2.010 0.3872 0.0112 0.0839 +19074TIP3 H111845 7.795 4.204 1.945 -0.8428 -1.8929 -2.5323 +19074TIP3 H211846 7.820 4.117 2.067 1.4658 1.9783 -0.0421 +19075TIP3 OH211847 8.067 8.398 0.713 0.0024 0.2999 0.1505 +19075TIP3 H111848 8.049 8.304 0.706 -0.6610 0.4673 -0.5302 +19075TIP3 H211849 8.021 8.426 0.792 -0.5934 0.2237 -0.1631 +19076TIP3 OH211850 5.158 6.505 2.330 0.1298 -0.2196 -0.0381 +19076TIP3 H111851 5.175 6.466 2.245 -0.5329 -0.7140 0.0478 +19076TIP3 H211852 5.243 6.504 2.374 1.0329 2.2319 -1.5453 +19077TIP3 OH211853 10.070 1.610 20.945 0.1471 0.4042 0.4668 +19077TIP3 H111854 10.109 1.696 20.957 -0.3117 0.3838 2.2860 +19077TIP3 H211855 9.988 1.613 20.995 -0.0050 -1.0062 0.3477 +19078TIP3 OH211856 10.169 1.807 21.695 0.5497 -0.4975 0.1875 +19078TIP3 H111857 10.217 1.848 21.767 -0.2486 -0.7837 0.9084 +19078TIP3 H211858 10.234 1.752 21.651 1.7810 1.8679 -1.1272 +19079TIP3 OH211859 3.008 4.061 21.097 0.3283 -0.4261 -0.5256 +19079TIP3 H111860 3.041 4.131 21.040 -0.4048 0.7117 0.4015 +19079TIP3 H211861 2.927 4.032 21.055 0.8419 -1.0257 -1.1279 +19080TIP3 OH211862 0.875 2.043 1.410 -0.4005 -0.0893 -0.3343 +19080TIP3 H111863 0.956 2.004 1.444 -0.5133 0.0135 0.0646 +19080TIP3 H211864 0.824 2.063 1.489 -0.9450 -0.4364 -0.5930 +19081TIP3 OH211865 6.018 10.423 21.803 -0.1025 0.1170 -0.3664 +19081TIP3 H111866 6.076 10.348 21.805 1.2582 1.1317 -0.3443 +19081TIP3 H211867 6.032 10.467 21.887 -0.7017 0.5284 -0.4669 +19082TIP3 OH211868 8.502 11.229 2.406 0.5375 -0.2274 -0.2228 +19082TIP3 H111869 8.484 11.210 2.314 0.1640 -0.2812 -0.1386 +19082TIP3 H211870 8.591 11.195 2.420 -0.8810 -4.1041 0.5197 +19083TIP3 OH211871 10.850 6.504 3.281 0.1005 0.0490 -0.2684 +19083TIP3 H111872 10.879 6.502 3.372 -0.2992 -0.1136 -0.1413 +19083TIP3 H211873 10.757 6.481 3.285 0.6411 -2.7186 -0.9334 +19084TIP3 OH211874 6.375 6.852 22.057 -0.1113 -0.4320 -0.5708 +19084TIP3 H111875 6.347 6.787 22.121 0.2219 -0.2488 -0.2280 +19084TIP3 H211876 6.382 6.933 22.108 0.4129 -0.3426 -0.7780 +19085TIP3 OH211877 0.628 6.799 19.638 0.5000 0.4149 -0.1215 +19085TIP3 H111878 0.700 6.817 19.577 1.5917 1.2369 1.3640 +19085TIP3 H211879 0.621 6.878 19.691 -0.1291 -0.4578 1.1338 +19086TIP3 OH211880 6.345 5.812 2.076 -0.1394 0.3222 0.0970 +19086TIP3 H111881 6.384 5.809 1.989 0.0664 -2.7019 0.2161 +19086TIP3 H211882 6.255 5.842 2.061 -0.9323 -2.5448 -1.6015 +19087TIP3 OH211883 11.334 9.667 1.721 -0.1611 0.0558 0.0650 +19087TIP3 H111884 11.404 9.602 1.730 -0.6920 -0.4193 0.8724 +19087TIP3 H211885 11.379 9.748 1.698 0.8779 0.2321 2.4932 +19088TIP3 OH211886 11.416 2.134 3.276 0.2824 -0.3639 0.2561 +19088TIP3 H111887 11.335 2.085 3.262 1.1658 -1.7251 -0.3906 +19088TIP3 H211888 11.393 2.202 3.339 -1.6877 0.2063 -1.0006 +19089TIP3 OH211889 7.478 10.444 0.566 0.5652 -0.0435 -0.0794 +19089TIP3 H111890 7.556 10.496 0.543 0.3992 0.1234 -0.2711 +19089TIP3 H211891 7.407 10.508 0.570 0.1378 -0.3895 -1.4145 +19090TIP3 OH211892 3.745 9.369 20.659 -0.0166 -0.0150 -0.1063 +19090TIP3 H111893 3.766 9.305 20.592 -0.9090 0.3006 -0.7021 +19090TIP3 H211894 3.823 9.372 20.715 0.7578 -0.2442 -1.1478 +19091TIP3 OH211895 4.871 0.559 19.162 -0.0713 -0.2063 -0.7146 +19091TIP3 H111896 4.919 0.490 19.208 0.4793 0.2095 -0.6688 +19091TIP3 H211897 4.929 0.635 19.164 0.0143 -0.2107 -2.2166 +19092TIP3 OH211898 5.627 2.996 2.073 0.7109 0.3481 0.0137 +19092TIP3 H111899 5.659 2.987 1.983 -1.1053 -0.2202 -0.6292 +19092TIP3 H211900 5.705 2.989 2.128 1.6383 -1.2106 -1.4248 +19093TIP3 OH211901 1.401 1.209 21.526 -0.2758 0.0922 0.4040 +19093TIP3 H111902 1.393 1.231 21.619 -0.5656 0.3001 0.3306 +19093TIP3 H211903 1.402 1.113 21.524 -2.0969 0.0378 0.4850 +19094TIP3 OH211904 6.783 0.812 20.318 -0.3353 0.1376 -0.0018 +19094TIP3 H111905 6.725 0.746 20.357 -0.7280 0.2937 -0.3089 +19094TIP3 H211906 6.869 0.794 20.355 -0.5740 -0.1252 0.4323 +19095TIP3 OH211907 7.732 11.412 1.644 -0.5330 -0.4818 0.0240 +19095TIP3 H111908 7.777 11.348 1.699 -0.5970 -1.6933 -1.2643 +19095TIP3 H211909 7.675 11.359 1.588 0.4266 0.5434 -2.0460 +19096TIP3 OH211910 2.005 4.479 21.957 -0.5233 0.3735 -0.4421 +19096TIP3 H111911 2.084 4.514 21.997 -0.3875 -1.3187 0.8708 +19096TIP3 H211912 1.935 4.538 21.987 0.2131 2.1507 -1.9747 +19097TIP3 OH211913 7.325 0.314 20.057 -0.1962 0.5948 -0.6835 +19097TIP3 H111914 7.243 0.282 20.094 -0.6058 0.0483 -1.9957 +19097TIP3 H211915 7.313 0.408 20.050 -1.4931 0.3511 -2.5639 +19098TIP3 OH211916 8.686 0.483 1.694 0.7350 -0.5753 -0.1755 +19098TIP3 H111917 8.605 0.439 1.668 -0.4137 0.9661 0.6482 +19098TIP3 H211918 8.755 0.420 1.674 -0.8148 -2.7058 0.8572 +19099TIP3 OH211919 8.311 8.700 21.715 -0.4371 -0.2546 -0.5397 +19099TIP3 H111920 8.372 8.755 21.665 -0.4447 0.2738 0.0114 +19099TIP3 H211921 8.366 8.630 21.750 -0.1322 0.2216 -0.0435 +19100TIP3 OH211922 2.849 10.346 21.376 -0.1557 -0.1730 0.0324 +19100TIP3 H111923 2.883 10.426 21.417 0.1712 -0.9128 1.2622 +19100TIP3 H211924 2.756 10.364 21.362 -0.6482 -0.3566 2.4784 +19101TIP3 OH211925 7.286 5.080 20.142 0.2044 -0.5121 -0.2110 +19101TIP3 H111926 7.337 5.007 20.106 0.2166 -0.2815 -0.6783 +19101TIP3 H211927 7.225 5.039 20.203 -0.1907 -0.9860 -0.9059 +19102TIP3 OH211928 0.598 2.647 3.318 -0.4256 0.6077 0.4167 +19102TIP3 H111929 0.674 2.608 3.275 -1.1000 0.3344 -0.5494 +19102TIP3 H211930 0.635 2.692 3.394 0.7157 0.5410 -0.0699 +19103TIP3 OH211931 0.969 6.968 1.087 -0.2296 0.3103 -0.3330 +19103TIP3 H111932 0.920 7.048 1.068 -1.5855 -0.9921 -2.7251 +19103TIP3 H211933 1.015 6.947 1.006 -0.2771 -1.5888 0.0821 +19104TIP3 OH211934 4.044 1.276 0.576 0.0036 -0.0948 0.1015 +19104TIP3 H111935 4.018 1.239 0.660 1.6520 -0.0948 0.6543 +19104TIP3 H211936 3.993 1.229 0.511 -1.4855 0.0738 1.1065 +19105TIP3 OH211937 11.053 4.101 1.575 -0.1606 0.0126 0.5239 +19105TIP3 H111938 10.958 4.090 1.578 -0.3250 0.9983 -0.4054 +19105TIP3 H211939 11.073 4.156 1.650 -0.5986 1.4308 -0.3585 +19106TIP3 OH211940 7.169 0.451 20.924 0.3457 -0.3857 -0.1734 +19106TIP3 H111941 7.090 0.504 20.929 0.9940 0.7429 -1.1253 +19106TIP3 H211942 7.149 0.383 20.860 -0.0278 -0.4322 -0.0078 +19107TIP3 OH211943 10.260 7.893 1.486 0.4822 0.5187 -0.3912 +19107TIP3 H111944 10.340 7.944 1.472 0.7926 -0.0046 -0.5414 +19107TIP3 H211945 10.201 7.923 1.416 0.1728 1.6281 0.3148 +19108TIP3 OH211946 9.222 4.751 20.364 -0.1468 -0.1621 -0.4432 +19108TIP3 H111947 9.271 4.832 20.362 0.5997 -0.6094 -0.4863 +19108TIP3 H211948 9.251 4.702 20.287 0.4306 -1.0400 0.2974 +19109TIP3 OH211949 5.789 5.105 20.206 -0.3730 0.0649 -0.1840 +19109TIP3 H111950 5.842 5.032 20.238 -1.6442 -0.6966 0.2263 +19109TIP3 H211951 5.853 5.164 20.165 0.8205 -0.7045 0.4971 +19110TIP3 OH211952 8.825 0.480 0.778 0.0786 -0.6653 0.0801 +19110TIP3 H111953 8.795 0.564 0.744 -1.9981 -1.4634 -0.2289 +19110TIP3 H211954 8.824 0.490 0.873 0.8196 -0.0454 0.0286 +19111TIP3 OH211955 8.003 6.217 20.316 0.2417 0.0191 0.2260 +19111TIP3 H111956 7.911 6.203 20.295 0.0462 -0.4541 1.3730 +19111TIP3 H211957 8.031 6.137 20.360 1.0876 0.3282 0.2744 +19112TIP3 OH211958 10.528 9.896 21.627 0.5906 0.4391 -0.5017 +19112TIP3 H111959 10.528 9.961 21.697 0.0643 -0.2894 0.1863 +19112TIP3 H211960 10.599 9.836 21.649 0.8335 0.5631 -0.9319 +19113TIP3 OH211961 8.992 5.271 18.928 -0.2391 0.5816 0.1030 +19113TIP3 H111962 8.972 5.188 18.884 1.1186 0.9252 -1.2132 +19113TIP3 H211963 8.938 5.336 18.883 1.5145 1.0168 -1.4755 +19114TIP3 OH211964 4.789 10.052 1.513 -0.4849 0.5972 -0.3243 +19114TIP3 H111965 4.864 10.034 1.457 -1.9057 -0.2391 -2.0503 +19114TIP3 H211966 4.817 10.023 1.600 1.6246 1.5326 -0.6371 +19115TIP3 OH211967 6.779 3.536 1.931 0.0901 0.4702 0.3812 +19115TIP3 H111968 6.747 3.610 1.983 1.9824 1.0023 0.8834 +19115TIP3 H211969 6.874 3.547 1.932 0.4044 -1.8920 0.3255 +19116TIP3 OH211970 9.155 4.738 0.385 -0.1965 0.4469 0.4237 +19116TIP3 H111971 9.242 4.744 0.344 0.0346 -0.4788 0.7548 +19116TIP3 H211972 9.134 4.645 0.382 -1.5769 0.7479 -0.4440 +19117TIP3 OH211973 8.035 7.917 22.426 -0.3666 0.1750 0.0934 +19117TIP3 H111974 8.116 7.951 22.464 0.6979 -0.0337 -1.8666 +19117TIP3 H211975 8.035 7.950 22.336 -1.9530 -0.6767 -0.2518 +19118TIP3 OH211976 4.732 6.553 1.329 0.4724 -0.0228 0.0892 +19118TIP3 H111977 4.730 6.552 1.425 -2.2670 -0.2892 0.1037 +19118TIP3 H211978 4.696 6.639 1.306 0.3695 -0.2809 -0.7202 +19119TIP3 OH211979 10.161 0.588 18.572 -0.8209 -0.1123 -0.4480 +19119TIP3 H111980 10.125 0.552 18.491 -1.1751 -0.2871 -0.2167 +19119TIP3 H211981 10.141 0.682 18.568 -1.9542 -0.3116 0.0017 +19120TIP3 OH211982 5.350 2.028 21.908 0.2685 0.0721 -0.0036 +19120TIP3 H111983 5.426 2.080 21.881 -0.1895 0.5917 -0.3218 +19120TIP3 H211984 5.288 2.037 21.835 -0.1057 -0.3391 0.2582 +19121TIP3 OH211985 10.345 1.043 21.641 -0.2519 -0.6604 -0.0767 +19121TIP3 H111986 10.321 1.017 21.552 2.0515 0.2433 -1.0540 +19121TIP3 H211987 10.419 0.987 21.664 -0.4662 -0.5040 1.0571 +19122TIP3 OH211988 7.601 4.737 20.506 0.3177 0.0621 -0.1393 +19122TIP3 H111989 7.620 4.803 20.439 0.7955 -0.7166 -0.7903 +19122TIP3 H211990 7.685 4.723 20.550 -0.0738 0.8552 0.9139 +19123TIP3 OH211991 7.333 2.238 19.612 -0.4718 -0.1112 0.0090 +19123TIP3 H111992 7.290 2.279 19.687 0.4927 -0.8312 0.9819 +19123TIP3 H211993 7.261 2.211 19.555 -1.2209 0.2752 0.7539 +19124TIP3 OH211994 0.198 11.180 3.233 -0.0484 -0.4063 0.4440 +19124TIP3 H111995 0.260 11.114 3.202 2.6074 1.9837 0.1552 +19124TIP3 H211996 0.204 11.176 3.328 1.6060 0.5694 0.4315 +19125TIP3 OH211997 7.001 3.490 1.551 -0.4277 0.1769 0.3065 +19125TIP3 H111998 7.094 3.506 1.533 0.2282 -0.7347 2.5919 +19125TIP3 H211999 6.965 3.577 1.570 -0.1383 0.5650 -0.8243 +19126TIP3 OH212000 8.692 0.904 21.125 0.3551 -0.6288 0.2678 +19126TIP3 H112001 8.601 0.897 21.098 -0.3163 -1.4530 2.5913 +19126TIP3 H212002 8.695 0.870 21.214 2.4617 1.6900 1.2200 +19127TIP3 OH212003 8.607 5.327 0.600 0.5093 -0.1924 -0.1040 +19127TIP3 H112004 8.543 5.317 0.670 1.3561 0.0907 0.7258 +19127TIP3 H212005 8.659 5.247 0.603 0.9132 0.0709 -0.0255 +19128TIP3 OH212006 10.193 7.693 21.503 0.1670 -0.0193 -0.0452 +19128TIP3 H112007 10.216 7.606 21.470 0.1255 0.2091 -0.6896 +19128TIP3 H212008 10.123 7.676 21.566 -0.9567 -0.3343 -1.3127 +19129TIP3 OH212009 0.513 3.143 1.486 -0.7700 -0.0157 -0.4760 +19129TIP3 H112010 0.530 3.229 1.448 -2.2432 0.2516 -0.5979 +19129TIP3 H212011 0.600 3.110 1.511 -0.0607 0.9986 -1.4814 +19130TIP3 OH212012 7.862 8.349 20.288 -0.0015 -0.2515 0.2264 +19130TIP3 H112013 7.780 8.305 20.309 -0.2079 0.1891 0.3620 +19130TIP3 H212014 7.885 8.396 20.368 0.6541 -0.7790 0.3540 +19131TIP3 OH212015 10.970 9.397 22.428 -0.0174 -0.4285 -0.5442 +19131TIP3 H112016 11.034 9.329 22.451 0.2368 0.1423 0.5036 +19131TIP3 H212017 11.016 9.479 22.446 -1.2976 -0.0061 1.0035 +19132TIP3 OH212018 11.017 3.696 0.556 -0.2143 -0.4895 -0.2269 +19132TIP3 H112019 11.081 3.669 0.621 -0.7971 -1.8923 -0.2081 +19132TIP3 H212020 11.070 3.725 0.481 0.4659 -1.9806 -0.3582 +19133TIP3 OH212021 8.618 5.491 22.502 0.3143 -0.6355 0.2482 +19133TIP3 H112022 8.534 5.516 22.541 1.4248 -1.3058 3.3197 +19133TIP3 H212023 8.623 5.397 22.514 1.8120 -0.5130 0.7569 +19134TIP3 OH212024 7.049 5.908 19.619 0.0204 0.0900 -0.4499 +19134TIP3 H112025 7.098 5.959 19.555 -0.3834 -0.4803 -1.2305 +19134TIP3 H212026 6.958 5.915 19.590 -0.3382 0.8004 0.7420 +19135TIP3 OH212027 4.409 5.634 19.785 0.1517 0.4469 -0.1058 +19135TIP3 H112028 4.478 5.697 19.764 0.7301 -0.2274 -0.2457 +19135TIP3 H212029 4.329 5.675 19.754 0.2585 1.9290 1.4143 +19136TIP3 OH212030 5.337 0.050 1.702 0.3575 0.3201 -0.1421 +19136TIP3 H112031 5.395 0.044 1.626 0.9492 -0.1129 0.3305 +19136TIP3 H212032 5.395 0.071 1.775 -0.3152 1.5218 0.0654 +19137TIP3 OH212033 0.436 2.042 20.328 0.2392 -0.2058 -0.7377 +19137TIP3 H112034 0.420 1.970 20.389 0.6124 -0.0229 -0.4185 +19137TIP3 H212035 0.380 2.022 20.253 -1.2052 0.2437 0.1784 +19138TIP3 OH212036 8.304 0.040 19.596 0.2560 0.1176 -0.1716 +19138TIP3 H112037 8.343 0.118 19.637 0.0235 0.1660 -0.0408 +19138TIP3 H212038 8.299 -0.024 19.666 -2.6044 1.0707 0.5964 +19139TIP3 OH212039 5.080 2.312 0.765 -0.7533 0.2781 0.0626 +19139TIP3 H112040 5.104 2.231 0.721 0.3888 -0.5777 2.1072 +19139TIP3 H212041 4.987 2.324 0.746 -0.5531 -0.6251 -1.5885 +19140TIP3 OH212042 0.253 5.899 22.235 0.2734 -0.2192 0.3680 +19140TIP3 H112043 0.257 5.811 22.273 1.0672 -0.2372 0.2678 +19140TIP3 H212044 0.317 5.949 22.286 1.8619 -0.4084 -1.3309 +19141TIP3 OH212045 0.531 3.358 1.987 0.1840 -0.3032 -0.0000 +19141TIP3 H112046 0.506 3.355 1.895 0.8099 -1.4211 -0.1504 +19141TIP3 H212047 0.623 3.384 1.986 -0.2400 1.3143 0.4156 +19142TIP3 OH212048 6.691 0.868 21.962 -0.1411 -0.2194 0.2992 +19142TIP3 H112049 6.766 0.911 21.921 -1.6988 0.7999 -1.6467 +19142TIP3 H212050 6.662 0.803 21.899 -0.8799 -0.6211 1.0247 +19143TIP3 OH212051 3.258 3.359 1.840 -0.2622 -0.3257 -0.1419 +19143TIP3 H112052 3.175 3.341 1.795 -0.3706 -0.3831 0.0771 +19143TIP3 H212053 3.231 3.391 1.927 -0.0792 1.0598 -0.5697 +19144TIP3 OH212054 9.112 5.698 1.762 -0.0784 0.2925 0.6713 +19144TIP3 H112055 9.128 5.728 1.672 -0.5523 0.2773 0.5803 +19144TIP3 H212056 9.172 5.624 1.773 0.6672 0.8812 0.6925 +19145TIP3 OH212057 6.403 8.652 0.705 0.3749 -0.2244 0.1139 +19145TIP3 H112058 6.425 8.566 0.742 0.8166 -0.5935 -0.9677 +19145TIP3 H212059 6.410 8.640 0.610 -1.4505 0.4947 -0.1503 +19146TIP3 OH212060 10.166 1.406 4.145 0.6932 -0.3676 0.2321 +19146TIP3 H112061 10.212 1.333 4.187 1.1590 -1.4748 -2.0420 +19146TIP3 H212062 10.230 1.477 4.143 0.9235 -0.5569 0.6507 +19147TIP3 OH212063 9.366 6.865 2.244 0.0007 0.0631 0.4521 +19147TIP3 H112064 9.345 6.826 2.159 -0.6572 -1.5994 1.3388 +19147TIP3 H212065 9.458 6.843 2.257 0.8978 2.5519 -0.9219 +19148TIP3 OH212066 9.086 6.850 3.319 -0.1696 0.0387 -0.2718 +19148TIP3 H112067 9.094 6.827 3.412 0.3371 1.1001 -0.0301 +19148TIP3 H212068 9.081 6.766 3.274 -1.3288 -0.4906 0.7824 +19149TIP3 OH212069 5.725 4.793 1.830 -0.3354 -0.0021 0.3381 +19149TIP3 H112070 5.667 4.740 1.776 0.7428 -1.2164 0.3055 +19149TIP3 H212071 5.755 4.863 1.773 1.9986 -2.1087 -1.2476 +19150TIP3 OH212072 10.241 1.590 3.182 0.3657 0.0629 -0.6918 +19150TIP3 H112073 10.328 1.601 3.220 1.1614 3.5206 -3.0446 +19150TIP3 H212074 10.183 1.577 3.257 2.5545 0.3504 1.1511 +19151TIP3 OH212075 11.561 8.243 0.252 0.0691 0.1222 0.0016 +19151TIP3 H112076 11.538 8.315 0.311 1.3180 0.4052 0.1823 +19151TIP3 H212077 11.586 8.171 0.311 -3.4858 -1.3948 -0.0941 +19152TIP3 OH212078 8.009 2.047 0.223 -0.1093 -0.2019 -0.2399 +19152TIP3 H112079 8.010 2.033 0.318 -1.4317 0.0847 -0.1612 +19152TIP3 H212080 7.959 1.973 0.188 1.1928 -0.8353 -0.8403 +19153TIP3 OH212081 8.298 7.324 22.445 0.3798 0.2753 -0.3002 +19153TIP3 H112082 8.259 7.373 22.373 0.2248 -0.0636 -0.4517 +19153TIP3 H212083 8.390 7.352 22.447 0.2114 0.8357 -0.1458 +19154TIP3 OH212084 8.970 7.377 22.268 -0.0440 0.0109 0.4021 +19154TIP3 H112085 9.051 7.368 22.219 -0.1425 1.7099 -0.1584 +19154TIP3 H212086 8.905 7.404 22.203 -0.5079 0.8958 1.1936 +19155TIP3 OH212087 1.393 11.312 19.163 0.0694 0.0021 -0.0298 +19155TIP3 H112088 1.485 11.287 19.171 0.1182 -0.2709 -1.2274 +19155TIP3 H212089 1.352 11.238 19.118 -0.4805 0.6159 -0.5785 +19156TIP3 OH212090 3.123 3.682 1.704 -0.3568 0.8057 0.3322 +19156TIP3 H112091 3.116 3.705 1.797 0.6051 1.7087 0.1944 +19156TIP3 H212092 3.179 3.604 1.703 -0.3741 0.7900 0.5045 +19157TIP3 OH212093 10.416 0.304 3.579 -0.6186 0.1872 0.3052 +19157TIP3 H112094 10.480 0.263 3.636 -1.6697 0.1413 1.4898 +19157TIP3 H212095 10.453 0.294 3.491 0.0252 -1.6664 0.7290 +19158TIP3 OH212096 5.811 5.911 4.044 -0.0746 -0.0573 0.4842 +19158TIP3 H112097 5.805 5.828 3.998 1.7337 0.2631 -0.4194 +19158TIP3 H212098 5.722 5.948 4.041 0.0144 0.1446 -3.1583 +19159TIP3 OH212099 9.425 2.043 18.885 -0.8663 0.2987 -0.5473 +19159TIP3 H112100 9.470 2.025 18.803 -0.0185 0.6675 -0.1666 +19159TIP3 H212101 9.376 1.962 18.904 -1.1035 0.2307 -1.4259 +19160TIP3 OH212102 10.964 10.928 0.987 -0.4078 0.2226 0.1066 +19160TIP3 H112103 10.884 10.978 1.002 -0.1538 0.6356 0.1054 +19160TIP3 H212104 10.946 10.842 1.024 -0.6215 0.5156 0.6978 +19161TIP3 OH212105 6.126 0.837 19.972 -0.4844 -0.3221 -0.4977 +19161TIP3 H112106 6.140 0.779 19.897 0.2197 -0.8706 0.0421 +19161TIP3 H212107 6.041 0.810 20.008 0.1182 -1.4866 0.1248 +19162TIP3 OH212108 9.602 0.669 2.672 0.2126 0.0481 -0.2699 +19162TIP3 H112109 9.574 0.759 2.656 0.7211 0.2292 -0.1391 +19162TIP3 H212110 9.697 0.674 2.680 0.3855 -0.6775 -1.5035 +19163TIP3 OH212111 9.330 2.085 20.020 -0.2666 -0.6619 0.1530 +19163TIP3 H112112 9.361 1.994 20.020 -1.0436 -0.9315 0.8390 +19163TIP3 H212113 9.403 2.135 20.058 0.7319 -0.7725 -1.5114 +19164TIP3 OH212114 8.641 9.783 18.435 -0.1277 -0.0031 0.6443 +19164TIP3 H112115 8.711 9.816 18.377 0.9417 -0.4734 1.6254 +19164TIP3 H212116 8.606 9.861 18.477 -0.2283 0.2417 0.1186 +19165TIP3 OH212117 0.983 2.215 20.722 -0.7867 -0.0761 -0.0826 +19165TIP3 H112118 0.984 2.264 20.804 0.9502 0.8374 -0.5906 +19165TIP3 H212119 0.925 2.142 20.739 -1.8552 1.0370 1.3831 +19166TIP3 OH212120 5.805 4.949 20.666 0.2107 -0.2727 0.2458 +19166TIP3 H112121 5.733 5.011 20.654 0.6732 0.2570 0.1387 +19166TIP3 H212122 5.871 4.999 20.714 -0.2729 -1.3378 2.1179 +19167TIP3 OH212123 1.550 11.256 0.368 0.4093 0.1882 0.5095 +19167TIP3 H112124 1.544 11.304 0.285 -1.3207 1.2294 1.1778 +19167TIP3 H212125 1.570 11.323 0.433 -3.2414 0.4286 1.6595 +19168TIP3 OH212126 6.883 0.782 0.329 0.0147 -0.3514 0.1797 +19168TIP3 H112127 6.846 0.853 0.381 -0.6470 -0.5949 0.0514 +19168TIP3 H212128 6.972 0.811 0.309 -0.1330 0.2890 0.4180 +19169TIP3 OH212129 7.798 8.721 21.142 -0.0673 0.5086 0.0352 +19169TIP3 H112130 7.744 8.648 21.112 1.2901 -0.9335 0.9533 +19169TIP3 H212131 7.736 8.781 21.182 -1.0695 -0.9098 0.7122 +19170TIP3 OH212132 1.965 10.987 19.160 0.6454 0.1502 -0.8607 +19170TIP3 H112133 2.027 11.024 19.223 -0.0003 0.4888 -0.4232 +19170TIP3 H212134 1.879 11.006 19.196 0.2778 -0.4806 -1.3747 +19171TIP3 OH212135 1.461 5.834 20.720 -0.6199 -0.6207 -0.3808 +19171TIP3 H112136 1.439 5.752 20.676 -1.6890 -0.6381 0.1451 +19171TIP3 H212137 1.377 5.881 20.725 0.1347 0.9683 -1.5938 +19172TIP3 OH212138 10.014 1.691 0.340 0.2320 0.1158 0.0325 +19172TIP3 H112139 9.951 1.659 0.275 -0.3769 2.1069 -0.4165 +19172TIP3 H212140 10.098 1.690 0.293 -0.2080 1.5754 -0.8568 +19173TIP3 OH212141 8.693 5.434 21.222 0.2958 0.0415 -0.0002 +19173TIP3 H112142 8.775 5.439 21.173 1.7000 1.8840 2.3332 +19173TIP3 H212143 8.651 5.519 21.206 -0.9865 -0.6991 -0.7718 +19174TIP3 OH212144 6.400 1.793 20.901 -0.4868 -0.1787 -0.0939 +19174TIP3 H112145 6.492 1.818 20.898 -0.7183 0.7800 0.5221 +19174TIP3 H212146 6.401 1.697 20.907 0.5026 -0.1059 1.3076 +19175TIP3 OH212147 10.122 9.853 2.971 -0.1489 0.9618 -0.2637 +19175TIP3 H112148 10.213 9.849 2.942 0.1503 1.8214 0.5255 +19175TIP3 H212149 10.114 9.939 3.013 -0.5845 -0.1667 2.1101 +19176TIP3 OH212150 11.208 7.441 3.799 -0.2288 0.1317 0.3819 +19176TIP3 H112151 11.201 7.346 3.793 1.7163 0.0558 -2.0375 +19176TIP3 H212152 11.273 7.456 3.867 2.6951 -0.5580 -2.0588 +19177TIP3 OH212153 1.107 2.014 19.475 -0.1254 -0.2129 -0.7987 +19177TIP3 H112154 1.183 2.070 19.458 -0.7053 0.4523 -1.2974 +19177TIP3 H212155 1.035 2.058 19.430 -0.9669 -0.4203 0.3046 +19178TIP3 OH212156 9.048 8.419 3.326 0.2245 0.1056 0.1692 +19178TIP3 H112157 8.983 8.349 3.323 -1.6080 1.5577 2.5732 +19178TIP3 H212158 9.125 8.378 3.367 -0.7132 -0.6289 1.2571 +19179TIP3 OH212159 4.342 5.900 1.654 0.5200 0.2535 -0.2821 +19179TIP3 H112160 4.264 5.951 1.677 -2.4589 -3.3841 -1.2556 +19179TIP3 H212161 4.333 5.884 1.560 3.4605 1.0611 -0.7977 +19180TIP3 OH212162 7.765 6.863 0.132 -0.2122 0.0824 -0.7283 +19180TIP3 H112163 7.821 6.798 0.175 -0.5618 -0.5042 -1.1448 +19180TIP3 H212164 7.704 6.811 0.080 -1.1847 0.7130 -0.2430 +19181TIP3 OH212165 10.920 2.461 1.523 0.3405 0.1371 -0.1848 +19181TIP3 H112166 10.958 2.524 1.462 0.7375 0.8935 0.8095 +19181TIP3 H212167 10.947 2.376 1.489 2.8338 0.6228 0.3281 +19182TIP3 OH212168 9.008 9.537 2.361 -0.5105 -0.6123 -0.8044 +19182TIP3 H112169 8.985 9.481 2.436 -0.1502 -0.2482 -0.4206 +19182TIP3 H212170 8.924 9.570 2.330 -0.5652 0.4711 0.4004 +19183TIP3 OH212171 11.436 4.312 19.406 -0.9394 0.3116 0.0532 +19183TIP3 H112172 11.445 4.343 19.316 -0.9663 -0.0440 -0.0753 +19183TIP3 H212173 11.370 4.369 19.445 -2.7385 -1.0495 -0.8692 +19184TIP3 OH212174 7.788 8.287 18.794 -0.3891 0.1257 0.3571 +19184TIP3 H112175 7.845 8.228 18.745 -0.8719 1.0777 -1.4376 +19184TIP3 H212176 7.848 8.350 18.833 -0.0291 -0.3301 0.5476 +19185TIP3 OH212177 6.907 5.334 22.341 -0.3202 0.0687 -0.3562 +19185TIP3 H112178 6.997 5.302 22.351 -0.8466 -0.9314 1.9151 +19185TIP3 H212179 6.895 5.343 22.247 1.6741 -1.2572 -0.8057 +19186TIP3 OH212180 2.001 10.058 20.482 -0.1485 -0.4196 0.2971 +19186TIP3 H112181 1.906 10.052 20.488 -0.3380 0.7725 -1.1329 +19186TIP3 H212182 2.023 10.020 20.397 0.5505 0.2120 0.1810 +19187TIP3 OH212183 9.412 2.724 3.233 -0.3970 0.7805 -0.2455 +19187TIP3 H112184 9.420 2.632 3.208 0.8976 0.6163 0.6642 +19187TIP3 H212185 9.468 2.771 3.171 1.5103 0.5537 1.2041 +19188TIP3 OH212186 8.700 8.355 0.360 0.5043 0.5789 -0.1293 +19188TIP3 H112187 8.632 8.328 0.299 1.0011 1.1638 -0.9577 +19188TIP3 H212188 8.661 8.343 0.447 0.3250 -1.7559 -0.4761 +19189TIP3 OH212189 6.248 0.609 19.369 -0.0394 0.0391 -0.2022 +19189TIP3 H112190 6.183 0.623 19.299 0.5398 -0.8258 -0.9319 +19189TIP3 H212191 6.211 0.655 19.445 -0.4140 1.4980 -1.2178 +19190TIP3 OH212192 8.452 9.947 21.750 0.7194 -0.1267 -0.3689 +19190TIP3 H112193 8.449 9.902 21.834 -0.1802 1.5711 0.5622 +19190TIP3 H212194 8.528 10.005 21.756 -0.0328 0.8807 -0.2113 +19191TIP3 OH212195 1.789 1.522 19.193 -0.6539 -0.1792 0.3812 +19191TIP3 H112196 1.760 1.595 19.139 -0.5359 -0.8919 -0.6773 +19191TIP3 H212197 1.884 1.531 19.196 -0.7089 0.2587 1.0769 +19192TIP3 OH212198 5.242 2.955 1.715 -0.8730 -0.3835 0.4072 +19192TIP3 H112199 5.185 2.959 1.639 -0.8098 0.3220 0.3887 +19192TIP3 H212200 5.304 2.885 1.695 -0.5383 0.1304 -0.4225 +19193TIP3 OH212201 6.676 5.479 3.005 -0.2881 0.1990 0.3141 +19193TIP3 H112202 6.760 5.526 3.008 -0.0948 -0.1944 1.2392 +19193TIP3 H212203 6.624 5.529 2.942 -0.0061 1.5272 1.0986 +19194TIP3 OH212204 1.353 10.450 22.425 0.6254 0.5366 -0.1372 +19194TIP3 H112205 1.267 10.413 22.405 0.4671 -0.0595 1.5030 +19194TIP3 H212206 1.334 10.525 22.481 1.1294 1.1874 -0.8108 +19195TIP3 OH212207 2.813 4.980 20.323 0.3142 -0.1858 -0.4525 +19195TIP3 H112208 2.837 4.913 20.259 1.8769 -0.1002 -0.0004 +19195TIP3 H212209 2.871 5.053 20.305 -0.4577 0.5416 -0.0675 +19196TIP3 OH212210 2.948 2.821 0.877 -0.2602 0.6954 0.4799 +19196TIP3 H112211 3.027 2.797 0.927 0.3056 1.3996 -0.0564 +19196TIP3 H212212 2.905 2.737 0.859 0.1193 0.3413 1.1795 +19197TIP3 OH212213 11.127 2.671 1.106 0.0816 0.2737 -0.1388 +19197TIP3 H112214 11.070 2.598 1.130 0.8456 -0.4219 -0.4000 +19197TIP3 H212215 11.075 2.749 1.125 -1.0213 -0.3454 -0.5513 +19198TIP3 OH212216 0.038 4.959 21.944 -0.2037 0.3222 -0.0627 +19198TIP3 H112217 0.116 4.909 21.922 1.2550 3.0078 -1.5135 +19198TIP3 H212218 -0.011 4.902 22.004 0.7546 -3.1734 -2.2880 +19199TIP3 OH212219 11.330 6.244 22.236 -0.4397 -0.4426 0.6245 +19199TIP3 H112220 11.266 6.271 22.169 -0.3391 1.1135 1.1344 +19199TIP3 H212221 11.400 6.308 22.230 -0.2170 -0.5436 1.9272 +19200TIP3 OH212222 3.693 2.719 2.177 0.1644 -0.4477 0.1363 +19200TIP3 H112223 3.714 2.633 2.142 -0.8427 -0.5073 -0.3639 +19200TIP3 H212224 3.768 2.773 2.156 0.3101 -0.9215 -0.5808 +19201TIP3 OH212225 2.831 8.771 18.997 0.2368 0.4106 -0.2721 +19201TIP3 H112226 2.820 8.712 18.923 1.1216 -0.4705 0.2630 +19201TIP3 H212227 2.759 8.834 18.990 -0.6502 -0.6518 -0.9422 +19202TIP3 OH212228 4.990 5.311 3.309 -0.0734 0.4164 0.4109 +19202TIP3 H112229 4.947 5.250 3.249 0.6142 0.2174 0.1130 +19202TIP3 H212230 5.057 5.259 3.353 0.6864 1.0054 -0.0230 +19203TIP3 OH212231 9.004 8.804 2.270 -0.7636 0.2870 0.2369 +19203TIP3 H112232 8.937 8.791 2.203 -0.0410 2.5627 -1.0369 +19203TIP3 H212233 8.961 8.855 2.338 -0.7477 0.3631 0.1890 +19204TIP3 OH212234 6.626 4.206 21.921 -0.1889 0.1364 -0.1612 +19204TIP3 H112235 6.570 4.271 21.964 2.9155 1.5923 2.0202 +19204TIP3 H212236 6.631 4.133 21.984 -0.4908 -0.5033 -0.8559 +19205TIP3 OH212237 10.398 5.372 2.912 0.4627 0.4622 -0.1359 +19205TIP3 H112238 10.405 5.295 2.856 1.3574 1.5928 -1.6512 +19205TIP3 H212239 10.452 5.351 2.988 1.6153 0.0058 -1.0551 +19206TIP3 OH212240 6.810 7.696 22.327 0.3451 0.0335 -0.0361 +19206TIP3 H112241 6.733 7.674 22.380 0.1401 0.8308 0.0076 +19206TIP3 H212242 6.828 7.616 22.278 -0.4296 -0.2120 0.0559 +19207TIP3 OH212243 9.356 0.940 0.134 -0.6599 -0.6668 0.9504 +19207TIP3 H112244 9.426 0.983 0.084 -0.9942 -1.9767 -0.7636 +19207TIP3 H212245 9.293 1.010 0.152 0.4679 0.2717 1.4184 +19208TIP3 OH212246 5.604 0.296 2.779 -0.1823 0.4743 -0.1339 +19208TIP3 H112247 5.568 0.344 2.704 1.1592 0.7093 -0.6594 +19208TIP3 H212248 5.645 0.363 2.833 -0.7248 0.2423 0.5806 +19209TIP3 OH212249 1.378 1.260 19.010 0.4136 -0.0832 0.7233 +19209TIP3 H112250 1.301 1.281 19.063 -2.5310 -2.0193 -2.3354 +19209TIP3 H212251 1.426 1.342 19.005 -1.9778 1.5330 2.0261 +19210TIP3 OH212252 10.311 3.438 2.093 0.0610 0.4754 0.1547 +19210TIP3 H112253 10.229 3.469 2.132 -0.9440 1.8297 -2.6855 +19210TIP3 H212254 10.305 3.343 2.097 -1.8491 0.5335 -0.2585 +19211TIP3 OH212255 3.664 6.223 1.102 0.5566 -0.4372 -0.4413 +19211TIP3 H112256 3.604 6.155 1.133 -1.6999 1.5900 -0.0416 +19211TIP3 H212257 3.615 6.268 1.032 1.6168 1.2666 -0.1403 +19212TIP3 OH212258 -0.001 10.513 1.833 0.1438 0.1438 -0.2882 +19212TIP3 H112259 0.086 10.507 1.871 -0.2869 1.3545 0.9745 +19212TIP3 H212260 -0.046 10.433 1.862 0.5019 0.0260 -0.0513 +19213TIP3 OH212261 10.700 3.094 2.986 -0.0837 0.0240 0.1940 +19213TIP3 H112262 10.634 3.029 2.962 -0.5174 -0.0274 1.4436 +19213TIP3 H212263 10.652 3.176 2.992 0.0683 0.0884 0.5628 +19214TIP3 OH212264 8.801 4.119 1.111 -0.0494 -0.6846 0.4046 +19214TIP3 H112265 8.826 4.148 1.199 3.9890 0.4901 -0.9431 +19214TIP3 H212266 8.755 4.193 1.073 0.5621 -0.1653 0.6623 +19215TIP3 OH212267 10.249 11.548 20.325 -0.3556 0.3433 -0.0765 +19215TIP3 H112268 10.252 11.644 20.329 2.8205 0.3166 0.5766 +19215TIP3 H212269 10.289 11.519 20.407 -0.0509 -1.4985 -0.8262 +19216TIP3 OH212270 1.659 4.076 22.477 -0.0450 -0.0920 0.5695 +19216TIP3 H112271 1.743 4.043 22.508 0.6018 0.0952 -0.9158 +19216TIP3 H212272 1.667 4.079 22.382 -1.7651 -0.1424 0.3785 +19217TIP3 OH212273 8.759 0.731 1.568 -0.5885 -0.4351 -0.2770 +19217TIP3 H112274 8.811 0.711 1.490 -0.5938 -0.5474 -0.2511 +19217TIP3 H212275 8.738 0.646 1.606 -2.3800 -0.5132 -1.3092 +19218TIP3 OH212276 9.168 3.830 19.956 1.1072 -0.5960 0.0457 +19218TIP3 H112277 9.244 3.776 19.979 1.3131 -0.3942 -0.1574 +19218TIP3 H212278 9.143 3.800 19.868 0.8958 -0.7267 0.1506 +19219TIP3 OH212279 2.259 9.522 2.374 -0.3459 0.0717 0.3070 +19219TIP3 H112280 2.209 9.499 2.296 -1.0044 -2.2164 1.3167 +19219TIP3 H212281 2.218 9.601 2.407 -1.2784 -0.0072 -0.6285 +19220TIP3 OH212282 2.496 6.671 21.637 0.3892 0.2810 0.4144 +19220TIP3 H112283 2.414 6.715 21.614 -0.3842 -1.4914 -0.4748 +19220TIP3 H212284 2.475 6.622 21.716 0.3160 -0.8014 -0.2525 +19221TIP3 OH212285 9.702 7.879 3.054 0.2689 0.2645 0.7735 +19221TIP3 H112286 9.736 7.822 3.124 0.1633 -0.4092 0.2835 +19221TIP3 H212287 9.734 7.839 2.973 0.1037 0.8495 0.4161 +19222TIP3 OH212288 10.727 9.425 0.079 -0.1534 -0.0534 -0.2597 +19222TIP3 H112289 10.676 9.503 0.058 0.8122 0.8875 0.7931 +19222TIP3 H212290 10.807 9.434 0.027 0.6463 0.4605 1.0396 +19223TIP3 OH212291 8.935 3.442 21.448 0.2012 -0.7651 0.2600 +19223TIP3 H112292 8.953 3.376 21.514 0.3165 0.1371 1.1503 +19223TIP3 H212293 8.841 3.460 21.457 0.4388 0.1573 0.9375 +19224TIP3 OH212294 0.031 5.947 19.333 0.0677 -0.1579 0.0948 +19224TIP3 H112295 0.071 5.882 19.275 4.0790 3.0258 -1.1648 +19224TIP3 H212296 0.034 6.029 19.284 -0.1174 1.9648 3.3235 +19225TIP3 OH212297 0.350 4.064 20.202 0.6689 0.4566 -0.3753 +19225TIP3 H112298 0.301 4.041 20.122 2.6749 1.2715 -1.9361 +19225TIP3 H212299 0.363 4.158 20.195 1.7728 0.3707 0.3889 +19226TIP3 OH212300 6.980 5.942 3.366 -0.1084 0.1161 0.3499 +19226TIP3 H112301 6.916 5.875 3.340 0.3796 0.0224 -0.6829 +19226TIP3 H212302 6.927 6.013 3.402 -1.0509 1.0218 -2.5458 +19227TIP3 OH212303 9.245 7.163 21.106 0.2652 0.3344 0.0373 +19227TIP3 H112304 9.321 7.148 21.049 0.6340 3.8250 -0.5909 +19227TIP3 H212305 9.176 7.191 21.047 -1.1870 -1.4778 0.7736 +19228TIP3 OH212306 7.037 4.205 1.961 -0.2124 -0.6934 0.0915 +19228TIP3 H112307 7.098 4.149 2.010 0.5749 -0.6402 -0.8169 +19228TIP3 H212308 7.080 4.221 1.877 -0.3935 1.3082 0.3289 +19229TIP3 OH212309 0.079 7.738 22.265 0.3116 -0.3812 -0.7048 +19229TIP3 H112310 -0.002 7.687 22.264 0.0535 -0.0386 0.8161 +19229TIP3 H212311 0.148 7.673 22.279 0.2606 -0.6208 -1.5445 +19230TIP3 OH212312 6.850 2.159 0.088 -0.0425 -0.4575 0.5599 +19230TIP3 H112313 6.782 2.171 0.155 -0.4647 1.6778 -0.1834 +19230TIP3 H212314 6.925 2.125 0.136 -1.0895 -1.2772 1.6833 +19231TIP3 OH212315 3.627 1.044 22.288 0.3160 0.0832 -0.0350 +19231TIP3 H112316 3.602 0.983 22.357 -1.8113 -0.4537 -1.1701 +19231TIP3 H212317 3.638 1.128 22.333 -0.4046 -0.3718 1.0386 +19232TIP3 OH212318 1.008 3.329 20.465 -0.1810 -0.4174 0.4517 +19232TIP3 H112319 1.028 3.408 20.415 -2.7125 -0.0894 -0.2033 +19232TIP3 H212320 1.093 3.293 20.489 1.0802 2.6059 0.9582 +19233TIP3 OH212321 7.333 8.480 0.633 0.1287 0.2070 -0.2831 +19233TIP3 H112322 7.356 8.573 0.633 0.2212 0.1836 -0.0400 +19233TIP3 H212323 7.325 8.458 0.540 -2.0563 0.9823 -0.3300 +19234TIP3 OH212324 7.862 5.308 0.673 0.0363 0.7727 -0.2526 +19234TIP3 H112325 7.793 5.279 0.613 -0.1215 1.4944 -0.4274 +19234TIP3 H212326 7.816 5.361 0.738 0.3526 0.8230 -0.0676 +19235TIP3 OH212327 8.431 8.803 1.086 0.2000 0.3633 0.0550 +19235TIP3 H112328 8.518 8.772 1.060 -0.4787 -0.3296 -1.4834 +19235TIP3 H212329 8.379 8.800 1.006 -1.7496 -1.0147 1.2936 +19236TIP3 OH212330 9.706 6.558 21.024 -0.0248 0.6812 -0.5595 +19236TIP3 H112331 9.734 6.528 20.937 0.8597 0.8312 -0.3378 +19236TIP3 H212332 9.710 6.653 21.019 -0.3728 0.7018 -0.4765 +19237TIP3 OH212333 10.000 2.092 3.570 0.5873 0.3776 0.4228 +19237TIP3 H112334 9.964 2.027 3.630 2.2714 -1.5071 -0.4950 +19237TIP3 H212335 9.988 2.175 3.615 -0.4602 -0.6784 2.2336 +19238TIP3 OH212336 5.133 2.953 20.575 -0.1246 -0.0530 0.1296 +19238TIP3 H112337 5.081 2.953 20.655 0.6721 1.0339 0.6628 +19238TIP3 H212338 5.158 2.861 20.562 -0.5729 -0.2900 0.9142 +19239TIP3 OH212339 10.029 4.757 0.549 -0.7078 -0.6004 -0.1137 +19239TIP3 H112340 10.014 4.693 0.619 -0.1173 -0.3109 0.2864 +19239TIP3 H212341 9.973 4.831 0.572 -2.0337 -1.2816 -1.0242 +19240TIP3 OH212342 7.418 9.163 19.175 -0.0284 -0.2514 0.0092 +19240TIP3 H112343 7.395 9.253 19.200 -0.4379 0.3336 -2.2827 +19240TIP3 H212344 7.484 9.173 19.107 -0.8295 -1.6359 -1.0133 +19241TIP3 OH212345 11.093 1.308 0.243 0.2374 0.1834 0.1915 +19241TIP3 H112346 11.063 1.399 0.237 -3.5098 -0.9169 -0.1221 +19241TIP3 H212347 11.070 1.281 0.332 -0.2966 -0.9329 -0.2698 +19242TIP3 OH212348 1.827 3.520 20.747 -0.3887 0.5013 0.0019 +19242TIP3 H112349 1.796 3.559 20.665 -0.8153 0.1241 -0.0192 +19242TIP3 H212350 1.921 3.509 20.735 -0.1746 1.9414 0.1771 +19243TIP3 OH212351 3.344 1.534 20.106 0.2289 -0.5376 0.6193 +19243TIP3 H112352 3.336 1.604 20.042 -0.0706 -0.6922 0.4882 +19243TIP3 H212353 3.306 1.570 20.186 1.8484 0.1662 1.1242 +19244TIP3 OH212354 5.581 1.727 21.686 0.0287 0.4808 -0.2487 +19244TIP3 H112355 5.671 1.735 21.654 -0.3342 -1.2916 -1.8585 +19244TIP3 H212356 5.581 1.648 21.740 -1.0417 -1.0613 -2.3594 +19245TIP3 OH212357 8.772 10.604 20.794 -0.1138 -0.0206 0.2196 +19245TIP3 H112358 8.706 10.557 20.742 -0.5268 -0.4808 1.1285 +19245TIP3 H212359 8.854 10.559 20.774 -0.1395 0.2526 -0.5549 +19246TIP3 OH212360 2.940 2.474 19.833 0.1648 0.9464 0.9923 +19246TIP3 H112361 2.869 2.532 19.863 -0.4863 0.1465 1.0463 +19246TIP3 H212362 2.938 2.482 19.738 0.5573 1.5566 1.0300 +19247TIP3 OH212363 1.211 1.343 3.058 -0.5251 0.3823 -0.0583 +19247TIP3 H112364 1.119 1.331 3.082 -0.7070 0.6604 -0.6019 +19247TIP3 H212365 1.209 1.407 2.987 0.1293 0.7693 0.2643 +19248TIP3 OH212366 9.678 10.415 1.829 -0.2051 -0.3038 -0.1833 +19248TIP3 H112367 9.688 10.382 1.739 0.2092 2.7389 -1.4062 +19248TIP3 H212368 9.598 10.468 1.826 0.0922 0.2594 1.0942 +19249TIP3 OH212369 11.093 9.642 22.483 0.9580 0.1848 0.2675 +19249TIP3 H112370 11.178 9.598 22.484 2.0990 2.2355 1.4405 +19249TIP3 H212371 11.091 9.688 22.399 0.1731 -1.2584 -0.5463 +19250TIP3 OH212372 2.277 8.465 2.602 -0.7142 -0.2878 -0.8188 +19250TIP3 H112373 2.238 8.399 2.659 1.5851 0.0564 1.3618 +19250TIP3 H212374 2.351 8.421 2.560 1.9183 1.0667 1.9552 +19251TIP3 OH212375 1.155 6.218 2.727 -0.8144 -0.4198 0.5229 +19251TIP3 H112376 1.086 6.170 2.681 -1.3791 -0.8186 1.7420 +19251TIP3 H212377 1.109 6.289 2.772 -0.6995 -1.5937 2.5951 +19252TIP3 OH212378 2.214 10.220 20.038 -0.4558 -0.0947 0.4897 +19252TIP3 H112379 2.264 10.188 20.114 -0.8227 -0.2131 0.6869 +19252TIP3 H212380 2.280 10.241 19.973 -0.2102 -2.0689 0.0257 +19253TIP3 OH212381 5.787 1.969 2.570 0.5896 -0.4154 0.3680 +19253TIP3 H112382 5.842 1.984 2.646 0.5264 -0.3823 0.4074 +19253TIP3 H212383 5.700 1.953 2.606 0.5255 -0.2327 0.2950 +19254TIP3 OH212384 1.694 4.603 20.214 -0.1394 0.1609 -0.1005 +19254TIP3 H112385 1.654 4.556 20.140 -1.3048 -0.0135 0.6243 +19254TIP3 H212386 1.643 4.576 20.290 1.1730 0.1893 0.8170 +19255TIP3 OH212387 1.123 5.066 20.013 -0.5843 0.1631 -0.0135 +19255TIP3 H112388 1.127 5.155 19.977 -2.6023 -0.6435 -2.5218 +19255TIP3 H212389 1.122 5.079 20.108 3.0610 2.5561 -0.1009 +19256TIP3 OH212390 11.377 4.442 1.968 -0.1968 0.1810 -0.1086 +19256TIP3 H112391 11.365 4.506 1.898 -0.7978 -1.8547 -1.9961 +19256TIP3 H212392 11.469 4.418 1.964 0.0110 0.8181 0.5483 +19257TIP3 OH212393 4.911 2.005 20.308 -0.1578 0.4490 -0.2620 +19257TIP3 H112394 4.956 1.988 20.226 -0.6580 -1.2584 -0.2162 +19257TIP3 H212395 4.971 2.061 20.358 0.1232 1.5484 -1.7775 +19258TIP3 OH212396 1.353 5.093 20.232 -0.1037 -0.1522 0.1545 +19258TIP3 H112397 1.351 4.999 20.213 -2.0118 0.1226 -1.3873 +19258TIP3 H212398 1.427 5.127 20.181 -1.8381 -0.2825 -2.6310 +19259TIP3 OH212399 9.859 0.751 19.233 -0.7977 -0.9903 0.3172 +19259TIP3 H112400 9.896 0.685 19.175 1.4818 0.7111 -0.3173 +19259TIP3 H212401 9.778 0.778 19.189 -0.2348 -1.2852 -0.9628 +19260TIP3 OH212402 2.393 11.141 2.024 0.5044 0.1802 -0.3975 +19260TIP3 H112403 2.439 11.225 2.020 0.4897 0.1521 -1.5825 +19260TIP3 H212404 2.437 11.087 1.959 0.3650 -0.6590 0.1952 +19261TIP3 OH212405 1.308 1.297 21.224 -0.6608 -0.5499 -0.1538 +19261TIP3 H112406 1.402 1.315 21.219 -0.5856 -0.8318 0.2286 +19261TIP3 H212407 1.289 1.291 21.317 -1.1737 0.0812 -0.2080 +19262TIP3 OH212408 4.944 9.953 0.827 -0.2305 -0.0281 -0.4550 +19262TIP3 H112409 4.899 10.014 0.769 -1.1727 0.7398 1.0270 +19262TIP3 H212410 5.036 9.977 0.821 -0.6539 2.0562 0.6535 +19263TIP3 OH212411 1.897 2.033 0.453 0.6333 -0.3715 0.5211 +19263TIP3 H112412 1.904 2.119 0.493 0.7193 -0.9761 1.8482 +19263TIP3 H212413 1.978 2.023 0.403 0.9504 0.0304 0.9445 +19264TIP3 OH212414 10.557 8.701 1.448 -0.4521 0.0839 0.5388 +19264TIP3 H112415 10.564 8.734 1.538 -0.6768 1.9071 -0.0655 +19264TIP3 H212416 10.473 8.655 1.445 -3.3008 4.6950 -0.0286 +19265TIP3 OH212417 9.267 7.471 3.037 0.1377 -0.0299 0.5078 +19265TIP3 H112418 9.302 7.512 2.959 0.5720 -1.3944 -0.0502 +19265TIP3 H212419 9.173 7.482 3.030 0.1340 -0.6035 -0.4892 +19266TIP3 OH212420 3.092 9.223 20.158 -0.1202 0.4040 0.2171 +19266TIP3 H112421 3.114 9.138 20.120 3.2888 -0.1221 2.8989 +19266TIP3 H212422 3.143 9.286 20.107 0.6793 0.2761 0.8378 +19267TIP3 OH212423 5.037 9.111 20.969 -0.9503 0.1029 1.0147 +19267TIP3 H112424 5.019 9.169 20.895 0.1973 -1.0134 -0.1778 +19267TIP3 H212425 5.128 9.084 20.957 -0.6052 0.1529 3.0412 +19268TIP3 OH212426 10.362 0.632 19.599 -0.2259 -0.3210 -0.3667 +19268TIP3 H112427 10.449 0.652 19.633 -0.6661 -0.3663 0.8525 +19268TIP3 H212428 10.377 0.568 19.530 0.6836 -0.5530 0.0297 +19269TIP3 OH212429 7.164 2.979 21.886 -0.2164 -0.4185 -0.1463 +19269TIP3 H112430 7.181 2.886 21.867 -0.6833 -0.7396 0.9650 +19269TIP3 H212431 7.068 2.985 21.892 -0.2991 0.4395 -1.6157 +19270TIP3 OH212432 10.680 7.971 20.632 0.7574 -0.0799 -0.1053 +19270TIP3 H112433 10.753 7.930 20.587 0.0691 0.0056 -1.3363 +19270TIP3 H212434 10.663 8.051 20.583 -1.8479 -1.3817 -1.5216 +19271TIP3 OH212435 2.660 2.843 0.882 -0.0910 -0.4144 0.3352 +19271TIP3 H112436 2.737 2.885 0.920 -0.7826 0.4425 0.8495 +19271TIP3 H212437 2.588 2.903 0.903 -0.5948 -0.1515 -1.8902 +19272TIP3 OH212438 10.488 7.524 1.541 -0.3485 -0.1396 -0.1024 +19272TIP3 H112439 10.511 7.516 1.634 -1.0940 -1.7904 -0.0231 +19272TIP3 H212440 10.394 7.546 1.542 -0.2660 0.2215 -0.4605 +19273TIP3 OH212441 1.306 10.274 1.793 0.2876 0.0224 0.0508 +19273TIP3 H112442 1.216 10.244 1.780 -0.2440 0.5922 2.1189 +19273TIP3 H212443 1.297 10.363 1.827 1.6322 0.0160 0.4936 +19274TIP3 OH212444 1.002 10.478 21.941 -0.3058 -0.5469 0.0705 +19274TIP3 H112445 0.991 10.446 22.030 -0.4837 0.4385 0.4119 +19274TIP3 H212446 0.928 10.538 21.928 0.7384 0.7502 -0.0772 +19275TIP3 OH212447 9.147 9.922 2.019 0.3803 -0.6380 -0.1021 +19275TIP3 H112448 9.213 9.853 2.028 1.0635 -0.1142 -0.9130 +19275TIP3 H212449 9.189 10.000 2.057 0.0519 -0.4120 -0.2041 +19276TIP3 OH212450 10.359 3.996 20.726 0.4285 0.0607 -0.0501 +19276TIP3 H112451 10.273 3.963 20.701 -0.2362 0.4898 1.5887 +19276TIP3 H212452 10.345 4.088 20.746 1.1942 0.0584 0.5663 +19277TIP3 OH212453 11.366 10.227 20.479 -0.4995 -0.0438 0.1917 +19277TIP3 H112454 11.281 10.205 20.517 -0.7091 2.3727 1.3035 +19277TIP3 H212455 11.359 10.320 20.456 1.1555 -0.3039 -1.6793 +19278TIP3 OH212456 9.874 1.081 2.873 0.4461 0.1355 -0.3058 +19278TIP3 H112457 9.940 1.012 2.871 0.4863 0.1783 -0.4750 +19278TIP3 H212458 9.923 1.162 2.866 0.4415 0.2097 0.4925 +19279TIP3 OH212459 0.582 1.923 3.165 0.2259 -0.2583 0.2044 +19279TIP3 H112460 0.496 1.949 3.198 -1.1056 -3.7970 -0.0689 +19279TIP3 H212461 0.623 1.876 3.238 1.0365 -0.4294 -0.3433 +19280TIP3 OH212462 5.072 3.965 1.139 -0.4171 -0.0989 -0.0124 +19280TIP3 H112463 5.098 4.041 1.087 -1.4013 0.7278 0.6748 +19280TIP3 H212464 5.070 3.893 1.075 -2.6262 1.0912 -1.4105 +19281TIP3 OH212465 8.415 9.611 21.707 0.1185 -0.0976 -0.6979 +19281TIP3 H112466 8.508 9.601 21.722 -0.0178 -1.2752 -0.5037 +19281TIP3 H212467 8.376 9.615 21.794 -0.1356 -1.0859 -0.7543 +19282TIP3 OH212468 11.154 -0.036 2.806 0.2505 -0.1072 -0.4317 +19282TIP3 H112469 11.152 0.013 2.889 -2.7906 -0.2653 -0.2795 +19282TIP3 H212470 11.169 0.030 2.739 0.0727 0.4354 0.0561 +19283TIP3 OH212471 3.250 8.560 21.825 0.2166 0.0772 0.4006 +19283TIP3 H112472 3.277 8.471 21.850 -0.0012 0.2818 1.4400 +19283TIP3 H212473 3.331 8.612 21.832 0.4512 -0.1253 -0.6933 +19284TIP3 OH212474 10.798 5.748 18.800 -0.1126 0.0565 0.0295 +19284TIP3 H112475 10.863 5.678 18.809 0.6634 0.6249 -0.8833 +19284TIP3 H212476 10.848 5.829 18.814 -1.2581 0.4197 2.4174 +19285TIP3 OH212477 6.421 6.298 22.112 -0.3595 -0.3971 0.0200 +19285TIP3 H112478 6.502 6.294 22.062 0.8102 -0.7972 1.8565 +19285TIP3 H212479 6.359 6.245 22.061 0.9508 -1.2986 -0.6902 +19286TIP3 OH212480 8.232 10.063 20.222 -0.6275 0.0163 0.2711 +19286TIP3 H112481 8.237 10.058 20.126 0.5643 -0.7606 0.3444 +19286TIP3 H212482 8.175 10.137 20.239 -1.0912 -0.0082 -1.0454 +19287TIP3 OH212483 9.476 7.866 0.301 0.2401 -0.1616 -0.4851 +19287TIP3 H112484 9.456 7.955 0.273 -1.4431 -0.3515 -0.0111 +19287TIP3 H212485 9.485 7.872 0.396 -2.2514 -0.8090 -0.1196 +19288TIP3 OH212486 10.566 5.079 1.100 -0.0444 -0.2292 0.0086 +19288TIP3 H112487 10.656 5.068 1.070 0.3196 0.0308 0.9856 +19288TIP3 H212488 10.516 5.014 1.049 0.8293 -0.9846 0.0862 +19289TIP3 OH212489 9.307 2.365 21.294 0.0236 -0.5355 0.7466 +19289TIP3 H112490 9.316 2.314 21.374 -0.5702 -0.2208 1.0216 +19289TIP3 H212491 9.392 2.408 21.282 -0.3670 0.7032 2.1045 +19290TIP3 OH212492 4.008 0.829 22.006 -0.3204 0.5598 0.0415 +19290TIP3 H112493 4.051 0.913 22.021 -0.6333 0.5376 1.1229 +19290TIP3 H212494 4.063 0.765 22.051 -1.1602 0.4610 0.9745 +19291TIP3 OH212495 9.534 10.023 21.356 0.4037 0.0153 0.2352 +19291TIP3 H112496 9.581 10.015 21.274 -0.1003 3.5783 -0.5558 +19291TIP3 H212497 9.602 10.039 21.422 0.6166 -0.0527 0.0308 +19292TIP3 OH212498 9.221 5.722 19.782 -0.2433 0.1973 -0.4088 +19292TIP3 H112499 9.260 5.808 19.801 -0.8294 0.3622 0.0757 +19292TIP3 H212500 9.194 5.728 19.691 1.8917 -0.3285 -1.1323 +19293TIP3 OH212501 4.503 2.074 3.286 0.1689 -0.1428 -0.3366 +19293TIP3 H112502 4.515 2.015 3.212 2.9231 -0.7738 0.4828 +19293TIP3 H212503 4.506 2.017 3.363 -1.2487 0.6456 0.3431 +19294TIP3 OH212504 4.005 7.194 19.610 0.4038 0.0621 0.0875 +19294TIP3 H112505 4.038 7.247 19.683 -0.6592 -0.4258 0.9531 +19294TIP3 H212506 3.926 7.153 19.645 0.7630 -1.4579 -0.8342 +19295TIP3 OH212507 1.433 10.468 21.060 -0.1389 0.2461 0.0354 +19295TIP3 H112508 1.439 10.556 21.098 -2.4840 -0.0417 1.2348 +19295TIP3 H212509 1.520 10.431 21.073 1.0012 2.4432 -0.7398 +19296TIP3 OH212510 6.824 1.899 3.562 0.6611 -0.2390 0.4203 +19296TIP3 H112511 6.750 1.839 3.574 -0.4844 0.9495 -0.3312 +19296TIP3 H212512 6.802 1.975 3.617 -0.0436 1.2429 -1.7427 +19297TIP3 OH212513 4.043 7.213 2.247 -0.3585 -0.1755 -0.1607 +19297TIP3 H112514 4.113 7.247 2.302 -0.7887 2.8364 -1.2578 +19297TIP3 H212515 4.048 7.266 2.167 -0.9834 -3.0420 -2.2523 +19298TIP3 OH212516 1.332 0.697 18.743 0.1479 0.1085 0.1977 +19298TIP3 H112517 1.393 0.639 18.789 -0.4819 0.1859 1.1471 +19298TIP3 H212518 1.369 0.704 18.654 1.1608 -0.3607 0.5609 +19299TIP3 OH212519 6.873 8.743 2.093 0.3052 0.2970 -0.1931 +19299TIP3 H112520 6.960 8.706 2.106 1.6573 2.9768 -0.9789 +19299TIP3 H212521 6.882 8.800 2.017 -2.5236 -0.3872 -1.1637 +19300TIP3 OH212522 9.527 2.401 21.643 -0.5265 0.8095 -0.4868 +19300TIP3 H112523 9.453 2.453 21.613 0.4976 0.3982 -4.2682 +19300TIP3 H212524 9.498 2.310 21.633 -0.0864 0.6595 -0.4449 +19301TIP3 OH212525 8.867 5.847 21.593 0.3529 -0.3949 0.0397 +19301TIP3 H112526 8.782 5.805 21.580 0.8148 -1.5123 0.4962 +19301TIP3 H212527 8.849 5.941 21.583 -0.0935 -0.7183 -4.5921 +19302TIP3 OH212528 6.113 1.785 1.484 -0.0764 0.1558 0.2300 +19302TIP3 H112529 6.192 1.775 1.431 0.3783 -0.9328 1.0593 +19302TIP3 H212530 6.070 1.700 1.479 -1.5532 0.9167 -0.7085 +19303TIP3 OH212531 9.629 0.238 1.990 0.4250 -0.0285 0.0359 +19303TIP3 H112532 9.557 0.204 1.937 1.3260 -1.5182 -0.2967 +19303TIP3 H212533 9.650 0.323 1.949 0.2484 -0.5575 -1.2157 +19304TIP3 OH212534 4.109 3.045 21.329 0.0639 0.3556 -0.0842 +19304TIP3 H112535 4.076 2.962 21.296 0.1011 0.0721 0.5660 +19304TIP3 H212536 4.103 3.037 21.424 0.3296 0.9904 -0.0058 +19305TIP3 OH212537 10.349 10.413 20.700 0.1998 -0.0950 -0.0275 +19305TIP3 H112538 10.398 10.456 20.629 -1.6888 0.0248 -1.3356 +19305TIP3 H212539 10.363 10.470 20.776 -0.7338 1.8793 -1.2532 +19306TIP3 OH212540 3.490 4.988 20.079 0.2296 0.0426 -0.8192 +19306TIP3 H112541 3.447 4.914 20.124 0.3410 0.1060 -0.6092 +19306TIP3 H212542 3.530 4.949 20.002 2.1337 -0.5085 0.3998 +19307TIP3 OH212543 9.800 7.685 21.395 0.2670 -0.2654 0.0815 +19307TIP3 H112544 9.734 7.755 21.397 0.2188 -0.3156 1.9424 +19307TIP3 H212545 9.751 7.607 21.421 0.3761 -0.9976 -1.7423 +19308TIP3 OH212546 6.967 3.323 3.216 -0.1754 -0.4258 -0.0045 +19308TIP3 H112547 6.957 3.418 3.214 -2.5716 -0.6213 -0.9246 +19308TIP3 H212548 7.055 3.308 3.251 0.0351 2.0937 0.6874 +19309TIP3 OH212549 4.935 2.088 0.924 -0.0062 -0.5793 0.7204 +19309TIP3 H112550 5.021 2.110 0.888 -0.8767 0.9558 -0.5903 +19309TIP3 H212551 4.888 2.047 0.851 -0.4522 -1.2347 1.3668 +19310TIP3 OH212552 10.294 7.681 -0.021 -0.3011 -0.1331 0.7194 +19310TIP3 H112553 10.276 7.595 0.017 2.4184 -1.4966 -0.7432 +19310TIP3 H212554 10.345 7.726 0.046 -0.2336 -0.3539 0.8180 +19311TIP3 OH212555 5.032 3.866 2.000 0.3318 -0.7521 -0.8388 +19311TIP3 H112556 4.996 3.834 2.083 1.5679 -2.5126 -0.9207 +19311TIP3 H212557 5.023 3.961 2.005 -1.2533 -0.9181 0.5315 +19312TIP3 OH212558 5.027 6.802 0.083 -0.0228 -0.1793 0.4709 +19312TIP3 H112559 4.947 6.839 0.046 -0.5150 -2.0914 -0.5192 +19312TIP3 H212560 4.999 6.719 0.121 1.6826 -1.6126 -1.2009 +19313TIP3 OH212561 7.877 9.709 3.474 0.0112 0.0202 0.4346 +19313TIP3 H112562 7.968 9.690 3.455 -0.1671 -1.7507 1.0814 +19313TIP3 H212563 7.873 9.712 3.570 -0.6286 -0.0965 0.4167 +19314TIP3 OH212564 1.914 4.591 0.190 0.5677 -0.0853 0.3612 +19314TIP3 H112565 1.961 4.670 0.216 -0.0411 0.1721 0.7055 +19314TIP3 H212566 1.964 4.520 0.229 0.3225 0.2238 1.2739 +19315TIP3 OH212567 10.626 11.102 2.110 -0.4971 -0.0271 -0.4563 +19315TIP3 H112568 10.644 11.009 2.097 0.0120 0.2552 -2.0546 +19315TIP3 H212569 10.644 11.142 2.025 -0.2890 1.6074 0.3110 +19316TIP3 OH212570 1.749 7.577 1.229 -0.0695 0.0757 -0.4430 +19316TIP3 H112571 1.752 7.666 1.192 -0.4765 0.4717 0.4484 +19316TIP3 H212572 1.656 7.560 1.242 0.0427 -0.2397 -0.0429 +19317TIP3 OH212573 3.236 7.465 20.007 -0.1264 -0.3050 -0.0870 +19317TIP3 H112574 3.255 7.373 20.023 -1.3741 -0.6128 -0.2673 +19317TIP3 H212575 3.301 7.493 19.943 0.9870 -0.7341 0.8182 +19318TIP3 OH212576 11.244 3.062 2.202 -0.0520 0.2197 0.0311 +19318TIP3 H112577 11.273 2.972 2.190 0.1049 0.2981 -0.1743 +19318TIP3 H212578 11.311 3.115 2.159 -0.5922 0.3962 -0.6039 +19319TIP3 OH212579 1.029 1.544 2.969 -0.5331 0.0353 0.6503 +19319TIP3 H112580 0.990 1.621 2.928 0.3177 0.1716 0.0800 +19319TIP3 H212581 0.954 1.491 2.995 -1.1115 0.4675 -0.0802 +19320TIP3 OH212582 7.111 7.950 0.211 0.2828 0.0792 -0.0630 +19320TIP3 H112583 7.066 7.933 0.294 0.5346 1.4015 0.3809 +19320TIP3 H212584 7.041 7.967 0.149 0.1212 0.5506 0.2437 +19321TIP3 OH212585 7.577 0.154 21.933 0.6390 0.2388 -0.4169 +19321TIP3 H112586 7.661 0.110 21.944 0.1464 -0.3322 1.6925 +19321TIP3 H212587 7.521 0.089 21.891 0.5681 -0.3378 0.5391 +19322TIP3 OH212588 7.457 2.846 22.490 -0.0516 0.4700 0.0221 +19322TIP3 H112589 7.446 2.751 22.492 -2.4890 0.7058 0.4536 +19322TIP3 H212590 7.484 2.869 22.580 -0.8563 0.3193 0.3044 +19323TIP3 OH212591 3.912 5.640 0.663 0.1988 0.3902 0.1513 +19323TIP3 H112592 3.982 5.704 0.649 -0.9388 1.3602 -1.3074 +19323TIP3 H212593 3.897 5.602 0.576 -1.1927 0.3134 0.4113 +19324TIP3 OH212594 7.237 1.699 21.570 -0.2362 -0.0408 -0.3543 +19324TIP3 H112595 7.272 1.700 21.481 1.1377 -0.1220 0.1599 +19324TIP3 H212596 7.306 1.737 21.624 -1.6697 1.5340 0.4804 +19325TIP3 OH212597 0.285 2.781 1.702 0.0285 0.1350 0.4953 +19325TIP3 H112598 0.217 2.845 1.680 -0.2027 -0.4735 -0.6087 +19325TIP3 H212599 0.239 2.697 1.705 0.7365 -0.3028 -0.4145 +19326TIP3 OH212600 5.237 7.896 0.459 -0.6637 -0.6803 0.3755 +19326TIP3 H112601 5.254 7.904 0.553 -3.4294 -1.1275 1.0172 +19326TIP3 H212602 5.261 7.806 0.438 -1.6811 -1.1422 1.1059 +19327TIP3 OH212603 2.064 6.890 1.604 0.3855 0.0049 -0.2270 +19327TIP3 H112604 1.989 6.913 1.548 0.7964 0.5073 -0.5876 +19327TIP3 H212605 2.047 6.936 1.686 -0.2276 -0.7422 0.0692 +19328TIP3 OH212606 10.496 7.341 0.819 -0.2566 0.2191 0.0434 +19328TIP3 H112607 10.578 7.365 0.862 0.4659 -2.7987 0.5718 +19328TIP3 H212608 10.515 7.348 0.725 0.8604 -1.0769 0.1502 +19329TIP3 OH212609 9.827 9.786 19.678 -0.1993 -0.2114 -0.3120 +19329TIP3 H112610 9.903 9.844 19.670 -0.3788 -0.0327 -0.7910 +19329TIP3 H212611 9.791 9.782 19.589 1.1997 -2.9698 -0.8386 +19330TIP3 OH212612 3.276 3.413 2.792 0.3145 -0.7352 0.0002 +19330TIP3 H112613 3.368 3.388 2.779 0.3091 -0.8217 0.1217 +19330TIP3 H212614 3.280 3.476 2.865 0.4715 0.5866 -1.1046 +19331TIP3 OH212615 0.262 6.303 21.439 -0.4377 -0.1750 0.0160 +19331TIP3 H112616 0.325 6.253 21.490 -0.3728 1.7482 1.9374 +19331TIP3 H212617 0.294 6.295 21.349 0.2357 -2.5081 0.3702 +19332TIP3 OH212618 4.286 3.006 20.971 0.4345 -0.2017 0.0108 +19332TIP3 H112619 4.218 2.943 20.949 -0.1670 0.1737 0.7671 +19332TIP3 H212620 4.333 3.020 20.888 1.7020 -2.9147 0.1703 +19333TIP3 OH212621 7.468 9.577 2.668 -0.2851 0.0914 0.4100 +19333TIP3 H112622 7.514 9.506 2.623 -0.5972 -1.6067 2.6161 +19333TIP3 H212623 7.386 9.585 2.620 0.3434 -0.0164 -0.7387 +19334TIP3 OH212624 5.043 6.238 1.912 0.0700 -0.4722 0.8331 +19334TIP3 H112625 4.970 6.298 1.930 -0.4175 -1.1506 1.1664 +19334TIP3 H212626 5.009 6.179 1.845 1.6016 1.5240 -1.8779 +19335TIP3 OH212627 9.428 2.590 20.718 0.5248 0.7488 0.5442 +19335TIP3 H112628 9.450 2.681 20.701 -0.2575 0.7786 -0.3445 +19335TIP3 H212629 9.375 2.563 20.643 -0.5438 0.0148 1.5250 +19336TIP3 OH212630 7.003 3.124 0.625 -0.0673 -0.3192 0.2689 +19336TIP3 H112631 6.922 3.077 0.606 0.4219 -1.0078 -0.1548 +19336TIP3 H212632 6.983 3.175 0.704 -1.8183 1.7812 -1.4076 +19337TIP3 OH212633 0.757 10.643 0.939 -0.5277 -0.0483 0.4131 +19337TIP3 H112634 0.796 10.662 1.024 -0.6209 -0.6297 0.5899 +19337TIP3 H212635 0.828 10.658 0.876 -0.2299 -0.3865 0.6655 +19338TIP3 OH212636 7.665 7.551 3.778 0.5684 0.0809 -0.1281 +19338TIP3 H112637 7.585 7.553 3.724 0.6779 -0.5138 -0.3206 +19338TIP3 H212638 7.634 7.528 3.866 0.4830 0.2320 -0.1186 +19339TIP3 OH212639 7.776 9.020 3.107 -0.1024 -0.0187 0.3034 +19339TIP3 H112640 7.718 8.987 3.176 -0.6958 -1.2527 -0.7574 +19339TIP3 H212641 7.731 8.999 3.025 0.4465 1.6732 -0.4938 +19340TIP3 OH212642 9.762 2.485 20.586 0.3992 -0.4188 0.2534 +19340TIP3 H112643 9.759 2.400 20.629 2.0372 -0.7332 -0.1815 +19340TIP3 H212644 9.749 2.549 20.657 -0.0513 -1.0063 0.7058 +19341TIP3 OH212645 9.421 7.855 2.997 -0.1391 0.0907 0.8803 +19341TIP3 H112646 9.515 7.873 2.988 0.2046 -1.5014 0.8412 +19341TIP3 H212647 9.390 7.844 2.907 -0.0037 -0.8693 0.9312 +19342TIP3 OH212648 4.795 4.599 4.493 -0.2672 0.8404 -0.0023 +19342TIP3 H112649 4.804 4.511 4.456 -0.7445 0.4997 0.6541 +19342TIP3 H212650 4.881 4.638 4.485 0.2659 -0.1238 0.7618 +19343TIP3 OH212651 11.397 9.077 1.364 -0.0475 -0.0955 0.4644 +19343TIP3 H112652 11.484 9.037 1.367 -0.7843 -2.1766 -2.3520 +19343TIP3 H212653 11.340 9.012 1.405 -0.5062 0.7712 1.2561 +19344TIP3 OH212654 2.390 4.758 1.826 -0.0528 -0.1260 0.8047 +19344TIP3 H112655 2.372 4.815 1.900 0.4782 -1.2649 1.8488 +19344TIP3 H212656 2.304 4.741 1.787 -0.0354 3.7757 -1.4829 +19345TIP3 OH212657 4.383 3.810 1.304 0.5914 0.5793 -0.2536 +19345TIP3 H112658 4.351 3.722 1.283 2.6762 0.0915 -1.6836 +19345TIP3 H212659 4.335 3.834 1.384 0.6587 -2.2603 0.7644 +19346TIP3 OH212660 1.228 9.896 21.867 -0.7333 0.5087 -0.4223 +19346TIP3 H112661 1.249 9.836 21.938 -0.4767 -0.8126 -1.5744 +19346TIP3 H212662 1.151 9.944 21.898 -0.6687 -0.0835 0.7036 +19347TIP3 OH212663 3.116 3.402 21.604 0.1499 -0.2672 -0.2104 +19347TIP3 H112664 3.055 3.371 21.538 -1.0335 1.2319 0.1130 +19347TIP3 H212665 3.169 3.468 21.558 0.4424 -0.4141 -0.0844 +19348TIP3 OH212666 0.112 5.808 18.980 0.4472 -0.4334 0.0594 +19348TIP3 H112667 0.054 5.747 18.933 -1.4335 0.9729 0.4540 +19348TIP3 H212668 0.142 5.869 18.913 -0.5922 0.3498 0.2919 +19349TIP3 OH212669 4.029 10.988 21.862 -0.1898 0.5891 -0.1212 +19349TIP3 H112670 4.022 11.005 21.768 1.3559 1.0746 -0.1699 +19349TIP3 H212671 4.100 10.924 21.869 0.9606 1.9135 0.8209 +19350TIP3 OH212672 10.940 8.394 21.346 0.9224 0.3126 -0.1064 +19350TIP3 H112673 10.886 8.330 21.300 1.0191 -0.3070 0.6381 +19350TIP3 H212674 10.889 8.475 21.343 0.6501 0.1215 -0.7538 +19351TIP3 OH212675 7.456 9.671 3.476 0.0598 -0.0186 0.2326 +19351TIP3 H112676 7.535 9.676 3.422 0.1813 -0.4553 0.3670 +19351TIP3 H212677 7.449 9.758 3.516 -0.2679 0.4417 -0.8063 +19352TIP3 OH212678 0.266 6.641 1.450 0.4623 -0.3747 -0.4486 +19352TIP3 H112679 0.289 6.734 1.448 0.1175 -0.2900 -0.7795 +19352TIP3 H212680 0.175 6.639 1.420 0.1127 -0.7226 0.6008 +19353TIP3 OH212681 3.247 9.813 1.020 -0.1450 -0.2378 -0.9367 +19353TIP3 H112682 3.187 9.739 1.029 0.1643 -0.8540 -3.2416 +19353TIP3 H212683 3.198 9.888 1.052 -0.9510 -1.2267 0.2115 +19354TIP3 OH212684 2.874 3.989 21.350 -0.7018 -0.5037 0.0298 +19354TIP3 H112685 2.909 3.974 21.262 -1.4219 1.3979 -0.6463 +19354TIP3 H212686 2.859 3.902 21.386 1.4968 -1.3369 -0.9377 +19355TIP3 OH212687 8.783 11.497 21.307 0.5521 0.7903 -0.0959 +19355TIP3 H112688 8.690 11.485 21.286 0.6834 0.7309 -0.6596 +19355TIP3 H212689 8.823 11.413 21.284 0.9489 1.2164 -1.0368 +19356TIP3 OH212690 6.058 1.130 1.073 -0.0676 -0.3887 0.7852 +19356TIP3 H112691 6.144 1.167 1.095 0.4221 -0.9554 -0.1150 +19356TIP3 H212692 6.078 1.055 1.017 -1.1417 -0.7416 0.8548 +19357TIP3 OH212693 5.446 6.849 2.056 -0.0534 -0.3849 0.1181 +19357TIP3 H112694 5.361 6.814 2.029 0.1668 -0.7808 -0.0637 +19357TIP3 H212695 5.490 6.776 2.099 0.6027 -0.4780 -0.6905 +19358TIP3 OH212696 10.860 7.574 2.434 0.0256 -0.4575 0.0986 +19358TIP3 H112697 10.823 7.485 2.441 -0.0373 -0.4899 -0.5461 +19358TIP3 H212698 10.906 7.573 2.350 0.2444 0.0421 0.2169 +19359TIP3 OH212699 2.978 9.824 21.576 0.2061 -0.2964 0.7044 +19359TIP3 H112700 2.924 9.887 21.527 -0.7117 -0.7762 1.0737 +19359TIP3 H212701 2.939 9.823 21.663 0.8596 -0.6176 0.9927 +19360TIP3 OH212702 3.937 2.823 19.507 0.1282 0.6550 0.0351 +19360TIP3 H112703 3.952 2.828 19.602 0.5994 0.7965 -0.0449 +19360TIP3 H212704 4.023 2.840 19.468 0.4156 -1.4417 -0.3807 +19361TIP3 OH212705 0.739 8.279 1.274 -0.3351 -0.4976 0.0168 +19361TIP3 H112706 0.704 8.203 1.321 1.7124 -2.0594 -0.8086 +19361TIP3 H212707 0.769 8.338 1.343 0.9321 -1.9194 0.7551 +19362TIP3 OH212708 10.240 5.815 0.772 0.4861 -0.4403 -0.0502 +19362TIP3 H112709 10.282 5.897 0.797 -0.1209 -0.4664 1.1324 +19362TIP3 H212710 10.199 5.784 0.852 0.3803 -1.7122 -0.5778 +19363TIP3 OH212711 11.350 8.868 2.961 0.0298 0.0798 -0.2413 +19363TIP3 H112712 11.425 8.882 2.904 -0.5043 1.0086 -0.7429 +19363TIP3 H212713 11.380 8.803 3.024 2.3002 2.5291 1.4536 +19364TIP3 OH212714 1.824 9.227 19.848 0.1309 -0.7330 -0.0045 +19364TIP3 H112715 1.816 9.134 19.868 -2.4225 -0.4545 0.4939 +19364TIP3 H212716 1.839 9.268 19.933 -1.3541 -0.4638 0.1459 +19365TIP3 OH212717 0.212 9.730 19.051 -0.2590 -0.2847 0.3500 +19365TIP3 H112718 0.270 9.700 18.981 1.3617 -0.4704 1.7070 +19365TIP3 H212719 0.221 9.825 19.051 0.6615 -0.3550 1.0225 +19366TIP3 OH212720 3.054 8.099 1.551 0.5322 0.4853 -0.1772 +19366TIP3 H112721 2.988 8.099 1.620 0.2285 -0.3017 -0.4553 +19366TIP3 H212722 3.134 8.128 1.595 0.1374 0.8986 0.2887 +19367TIP3 OH212723 3.792 9.354 21.595 0.7416 -0.2850 0.7217 +19367TIP3 H112724 3.785 9.432 21.541 -2.7637 -1.0377 -0.1641 +19367TIP3 H212725 3.749 9.378 21.677 1.7209 -0.6136 1.3460 +19368TIP3 OH212726 4.887 10.155 2.200 -0.8485 -0.0829 0.5469 +19368TIP3 H112727 4.901 10.249 2.210 -1.4950 0.2055 -0.9913 +19368TIP3 H212728 4.796 10.141 2.229 -0.9372 -0.1397 0.2431 +19369TIP3 OH212729 3.853 9.543 0.678 -1.2628 -0.1713 -0.4031 +19369TIP3 H112730 3.824 9.543 0.769 -0.0339 -4.2165 0.1675 +19369TIP3 H212731 3.936 9.591 0.680 -1.8862 0.9260 0.2905 +19370TIP3 OH212732 10.714 1.102 2.534 -0.3296 0.5206 -0.3186 +19370TIP3 H112733 10.764 1.183 2.525 0.9223 -0.2844 -0.9460 +19370TIP3 H212734 10.767 1.036 2.489 -1.0118 -0.7807 0.7228 +19371TIP3 OH212735 1.657 5.733 20.383 -0.6403 -0.2260 0.0239 +19371TIP3 H112736 1.624 5.723 20.293 -0.0980 -0.9209 -0.1050 +19371TIP3 H212737 1.623 5.818 20.412 -1.5599 -0.3942 -0.5253 +19372TIP3 OH212738 3.185 2.395 20.157 -0.6807 0.4728 -0.0931 +19372TIP3 H112739 3.203 2.457 20.087 -0.1040 -0.6627 -0.9930 +19372TIP3 H212740 3.158 2.315 20.112 1.1599 -0.7669 0.8750 +19373TIP3 OH212741 4.005 4.829 1.475 0.2374 -0.4331 0.3257 +19373TIP3 H112742 3.923 4.878 1.474 -0.3386 -1.3658 -1.1017 +19373TIP3 H212743 4.005 4.785 1.560 0.6834 1.8136 1.5704 +19374TIP3 OH212744 10.829 5.723 21.969 -0.5284 0.0351 0.4747 +19374TIP3 H112745 10.778 5.688 22.042 0.8635 0.4418 1.6996 +19374TIP3 H212746 10.874 5.647 21.932 -1.7408 -0.2791 -0.4333 +19375TIP3 OH212747 3.456 4.651 2.393 -0.3938 0.0467 0.3896 +19375TIP3 H112748 3.458 4.603 2.476 -0.2791 -0.3349 0.1653 +19375TIP3 H212749 3.457 4.584 2.326 -1.3704 0.3261 0.0755 +19376TIP3 OH212750 8.335 9.244 18.464 0.3333 0.6341 -0.0651 +19376TIP3 H112751 8.412 9.282 18.422 0.2261 1.3988 0.4057 +19376TIP3 H212752 8.280 9.215 18.391 1.4257 -0.7142 -0.3943 +19377TIP3 OH212753 7.285 1.729 22.157 0.4912 -0.2481 -0.1481 +19377TIP3 H112754 7.379 1.745 22.153 0.3944 0.5127 0.3025 +19377TIP3 H212755 7.277 1.634 22.159 1.3321 -0.3244 1.2910 +19378TIP3 OH212756 10.043 5.540 22.158 0.1280 -0.2400 0.1689 +19378TIP3 H112757 10.015 5.622 22.198 -1.3400 -1.4517 1.7391 +19378TIP3 H212758 9.967 5.510 22.109 0.2405 -1.2465 0.5912 +19379TIP3 OH212759 5.681 4.321 18.156 0.3213 0.8442 0.2484 +19379TIP3 H112760 5.710 4.311 18.247 1.2401 -1.8571 -0.2237 +19379TIP3 H212761 5.585 4.322 18.161 0.3732 1.7610 1.2972 +19380TIP3 OH212762 11.547 5.245 0.351 -0.5392 0.2003 -0.3574 +19380TIP3 H112763 11.583 5.213 0.269 0.1454 -1.2826 0.4707 +19380TIP3 H212764 11.452 5.242 0.338 -0.4697 -1.1408 -0.7312 +19381TIP3 OH212765 2.463 4.724 3.402 -0.3646 -0.4775 -0.5248 +19381TIP3 H112766 2.454 4.803 3.350 -1.3116 0.7129 1.3494 +19381TIP3 H212767 2.374 4.687 3.404 -0.2261 -0.7997 -0.2224 +19382TIP3 OH212768 10.787 2.706 2.838 -0.2556 0.3359 -0.4205 +19382TIP3 H112769 10.729 2.641 2.799 0.8051 -0.1176 -1.3056 +19382TIP3 H212770 10.855 2.721 2.772 1.0879 0.2351 0.8767 +19383TIP3 OH212771 2.155 7.049 19.425 0.1590 0.4226 0.2065 +19383TIP3 H112772 2.193 6.991 19.490 2.0082 1.5880 0.2292 +19383TIP3 H212773 2.149 7.134 19.468 3.7173 1.8565 -1.7175 +19384TIP3 OH212774 11.317 6.271 0.569 -0.0568 -0.3659 0.3392 +19384TIP3 H112775 11.338 6.258 0.476 -0.5452 1.1154 -0.0067 +19384TIP3 H212776 11.357 6.197 0.613 0.3089 -1.0273 -1.0419 +19385TIP3 OH212777 2.525 1.366 0.919 0.0488 -0.2251 0.5145 +19385TIP3 H112778 2.502 1.281 0.955 1.2729 -0.4526 0.7905 +19385TIP3 H212779 2.532 1.351 0.825 -0.0119 -0.3579 0.5309 +19386TIP3 OH212780 9.558 1.046 2.283 -0.0708 -0.2884 0.4571 +19386TIP3 H112781 9.579 1.071 2.373 0.9081 0.9024 -0.0712 +19386TIP3 H212782 9.625 1.090 2.230 -1.7657 0.6207 -1.0297 +19387TIP3 OH212783 11.461 5.583 19.455 0.3343 -0.1678 0.3211 +19387TIP3 H112784 11.527 5.589 19.524 -1.0048 0.6474 1.5796 +19387TIP3 H212785 11.382 5.554 19.499 0.0200 -2.0138 -1.3145 +19388TIP3 OH212786 10.271 6.625 20.086 -0.1612 -0.0098 -0.5982 +19388TIP3 H112787 10.357 6.652 20.119 0.2675 -2.3775 0.3696 +19388TIP3 H212788 10.214 6.628 20.162 -0.8869 1.1883 -1.1637 +19389TIP3 OH212789 4.783 2.825 21.293 -0.0648 -0.3785 -0.0970 +19389TIP3 H112790 4.729 2.869 21.227 -0.2467 0.9173 0.8756 +19389TIP3 H212791 4.862 2.879 21.299 -0.7739 0.5500 1.9200 +19390TIP3 OH212792 10.933 1.458 19.423 0.1995 -0.1313 -0.2090 +19390TIP3 H112793 10.881 1.379 19.416 1.9744 -1.3760 0.0212 +19390TIP3 H212794 11.009 1.443 19.367 1.0554 0.9969 0.5840 +19391TIP3 OH212795 3.225 1.467 0.913 -0.4563 0.2753 -0.4686 +19391TIP3 H112796 3.249 1.390 0.965 1.2457 0.6234 -0.6715 +19391TIP3 H212797 3.231 1.540 0.974 -1.3664 0.3436 -0.4504 +19392TIP3 OH212798 2.573 6.877 2.769 0.1363 0.2767 -0.1953 +19392TIP3 H112799 2.653 6.897 2.817 -0.5126 0.3919 0.8667 +19392TIP3 H212800 2.575 6.782 2.757 -0.2946 0.0741 1.1893 +19393TIP3 OH212801 7.447 6.777 20.924 -0.0188 -0.0581 -0.4017 +19393TIP3 H112802 7.416 6.868 20.919 -0.1267 -0.1239 -1.0328 +19393TIP3 H212803 7.452 6.749 20.833 0.6898 -0.4615 -0.2456 +19394TIP3 OH212804 1.896 10.403 20.810 -0.4094 0.3357 -0.5283 +19394TIP3 H112805 1.801 10.417 20.812 -0.3460 0.6823 0.1314 +19394TIP3 H212806 1.933 10.490 20.798 -0.1974 0.0888 -1.8152 +19395TIP3 OH212807 8.857 6.396 3.086 0.3732 0.1061 -0.1845 +19395TIP3 H112808 8.948 6.367 3.089 0.4595 0.3214 -0.6473 +19395TIP3 H212809 8.819 6.350 3.012 -0.5648 -1.8465 1.4069 +19396TIP3 OH212810 0.768 10.889 18.570 0.0113 -0.2410 0.3760 +19396TIP3 H112811 0.817 10.919 18.646 -0.4749 0.3593 0.4525 +19396TIP3 H212812 0.754 10.968 18.517 -0.9853 -0.3789 0.4161 +19397TIP3 OH212813 1.472 10.906 0.566 -0.3224 0.4042 -0.0567 +19397TIP3 H112814 1.539 10.973 0.550 0.7057 -0.9185 -1.7000 +19397TIP3 H212815 1.402 10.929 0.505 -0.9508 1.1971 0.9339 +19398TIP3 OH212816 10.821 11.531 3.390 -0.2980 0.1211 0.1701 +19398TIP3 H112817 10.859 11.514 3.476 -0.2593 1.1902 0.3840 +19398TIP3 H212818 10.863 11.612 3.361 -2.1919 1.1954 0.2930 +19399TIP3 OH212819 9.467 6.775 20.485 -0.3693 0.0522 -0.7730 +19399TIP3 H112820 9.486 6.868 20.496 -0.2753 0.0738 -1.1043 +19399TIP3 H212821 9.376 6.766 20.515 -0.0416 0.0521 0.2713 +19400TIP3 OH212822 3.729 5.178 1.796 -0.2883 -0.0143 0.1680 +19400TIP3 H112823 3.752 5.269 1.779 -0.5602 -0.0110 -0.1900 +19400TIP3 H212824 3.742 5.134 1.712 -0.3290 -0.2715 0.2951 +19401TIP3 OH212825 8.634 7.199 19.034 -0.6981 0.5172 -0.2586 +19401TIP3 H112826 8.538 7.196 19.035 -0.6914 0.3577 0.2123 +19401TIP3 H212827 8.661 7.126 19.090 -0.3454 1.8931 1.4362 +19402TIP3 OH212828 1.651 10.408 20.701 -0.0384 -0.0188 -0.2225 +19402TIP3 H112829 1.640 10.486 20.755 -1.2279 -1.0516 1.1318 +19402TIP3 H212830 1.628 10.436 20.612 2.1302 1.7731 -0.2948 +19403TIP3 OH212831 3.625 9.254 1.583 0.5149 0.0694 0.3945 +19403TIP3 H112832 3.676 9.178 1.555 0.4990 0.1187 0.2309 +19403TIP3 H212833 3.585 9.227 1.666 0.4852 -0.1109 0.3216 +19404TIP3 OH212834 5.447 5.719 2.657 0.3665 -0.1117 -0.8206 +19404TIP3 H112835 5.512 5.741 2.724 -0.7970 -2.5131 1.2532 +19404TIP3 H212836 5.429 5.626 2.671 -3.2182 0.3429 -1.5255 +19405TIP3 OH212837 6.297 5.876 1.793 -0.4479 0.3885 -0.1636 +19405TIP3 H112838 6.239 5.939 1.751 1.0124 1.5376 -0.5382 +19405TIP3 H212839 6.383 5.918 1.791 0.3948 -1.2430 0.4006 +19406TIP3 OH212840 3.355 10.979 1.613 0.0481 -0.1388 -0.2406 +19406TIP3 H112841 3.356 11.044 1.682 -1.8250 -0.6243 0.3058 +19406TIP3 H212842 3.269 10.938 1.619 0.1656 -0.8311 -2.2747 +19407TIP3 OH212843 0.842 1.733 21.592 0.3127 -0.2950 -0.8352 +19407TIP3 H112844 0.827 1.753 21.500 -0.6437 0.5102 -0.5240 +19407TIP3 H212845 0.780 1.662 21.611 -0.6127 0.5955 -0.4408 +19408TIP3 OH212846 0.578 11.365 1.830 0.0047 -0.2598 -0.0111 +19408TIP3 H112847 0.568 11.270 1.835 -0.5498 -0.3138 -1.5336 +19408TIP3 H212848 0.653 11.378 1.773 -0.8092 0.1941 -1.0156 +19409TIP3 OH212849 8.339 5.822 2.532 -0.0099 0.0552 0.1264 +19409TIP3 H112850 8.430 5.812 2.502 -0.1746 0.8850 -0.7048 +19409TIP3 H212851 8.321 5.916 2.522 -0.9587 -0.1021 0.2870 +19410TIP3 OH212852 9.831 4.846 0.075 0.0930 -0.4364 0.4232 +19410TIP3 H112853 9.739 4.862 0.096 0.1791 -1.0763 1.3382 +19410TIP3 H212854 9.850 4.760 0.113 0.8920 -0.6121 -0.3280 +19411TIP3 OH212855 9.093 4.183 0.656 0.0750 -0.5422 -0.3170 +19411TIP3 H112856 9.159 4.157 0.720 0.8280 -1.0455 -1.2758 +19411TIP3 H212857 9.026 4.227 0.708 0.5544 -1.1350 0.8478 +19412TIP3 OH212858 8.517 2.896 20.683 0.1949 -0.2595 -0.6665 +19412TIP3 H112859 8.471 2.977 20.662 2.5612 0.7376 -2.6194 +19412TIP3 H212860 8.518 2.892 20.778 0.7059 2.5216 -0.4582 +19413TIP3 OH212861 0.226 4.669 22.113 -0.3367 0.5113 0.3027 +19413TIP3 H112862 0.283 4.648 22.187 -0.6205 0.4348 0.5035 +19413TIP3 H212863 0.259 4.752 22.079 0.2455 0.1852 0.0612 +19414TIP3 OH212864 10.961 3.372 20.135 0.4572 -0.7636 -0.2340 +19414TIP3 H112865 10.998 3.433 20.199 0.5250 -2.9286 1.9747 +19414TIP3 H212866 10.882 3.338 20.178 0.3608 -2.1103 -1.4142 +19415TIP3 OH212867 2.732 1.192 20.137 -0.5545 0.3919 -0.1244 +19415TIP3 H112868 2.645 1.159 20.111 -0.5324 0.4418 -0.2596 +19415TIP3 H212869 2.770 1.226 20.056 0.5873 -1.8381 -0.5938 +19416TIP3 OH212870 1.825 2.673 19.265 0.0845 -0.3930 0.3435 +19416TIP3 H112871 1.892 2.635 19.209 -0.0388 0.0367 -0.1019 +19416TIP3 H212872 1.869 2.744 19.311 0.3369 -1.1219 1.2412 +19417TIP3 OH212873 -0.029 8.389 20.579 -0.4962 -0.2213 0.2005 +19417TIP3 H112874 0.057 8.414 20.545 -1.0352 0.9187 -0.3696 +19417TIP3 H212875 -0.011 8.313 20.634 1.0789 0.8174 1.2174 +19418TIP3 OH212876 3.918 3.733 0.530 -0.2488 0.3001 -0.0604 +19418TIP3 H112877 3.838 3.780 0.505 -0.3931 1.9729 3.0470 +19418TIP3 H212878 3.989 3.792 0.504 -0.3822 1.7940 2.5577 +19419TIP3 OH212879 10.759 7.150 20.446 0.4223 -0.0949 0.1402 +19419TIP3 H112880 10.716 7.215 20.502 0.7344 2.0025 -1.9214 +19419TIP3 H212881 10.848 7.145 20.480 -0.0847 -0.9506 1.4765 +19420TIP3 OH212882 3.483 10.248 19.400 -0.3220 -0.7341 0.2629 +19420TIP3 H112883 3.564 10.198 19.385 0.4988 0.7550 -0.5138 +19420TIP3 H212884 3.413 10.186 19.382 0.6131 -2.2019 1.3981 +19421TIP3 OH212885 5.082 2.313 2.909 -0.3832 0.3730 -0.0196 +19421TIP3 H112886 5.172 2.325 2.940 -0.4068 -1.4425 0.8433 +19421TIP3 H212887 5.074 2.376 2.837 1.9032 -0.1253 -0.8172 +19422TIP3 OH212888 9.061 9.614 0.907 -0.4994 -0.8026 0.5038 +19422TIP3 H112889 9.054 9.599 0.813 0.6398 0.2224 0.2276 +19422TIP3 H212890 8.972 9.632 0.936 -1.0558 -2.4253 -0.1253 +19423TIP3 OH212891 9.598 11.016 21.053 -0.0720 -0.0538 0.1385 +19423TIP3 H112892 9.639 11.035 21.137 1.7318 -1.5733 -0.3301 +19423TIP3 H212893 9.591 11.102 21.010 -2.5135 1.0024 2.3732 +19424TIP3 OH212894 11.281 3.184 3.057 -0.0881 0.4431 -0.1132 +19424TIP3 H112895 11.367 3.202 3.095 1.2959 -1.2270 -2.2470 +19424TIP3 H212896 11.257 3.099 3.093 0.0138 0.0642 -0.9343 +19425TIP3 OH212897 1.086 2.323 1.879 0.3862 -0.0360 0.0299 +19425TIP3 H112898 1.174 2.292 1.856 0.8664 0.6486 0.8810 +19425TIP3 H212899 1.060 2.269 1.953 0.3648 0.2131 0.2038 +19426TIP3 OH212900 11.177 10.858 19.879 0.6721 -0.4695 0.4752 +19426TIP3 H112901 11.196 10.843 19.786 -1.7363 -2.8633 0.2246 +19426TIP3 H212902 11.100 10.915 19.878 2.3489 1.9634 1.1866 +19427TIP3 OH212903 4.261 2.130 2.381 -0.4381 0.0862 0.3188 +19427TIP3 H112904 4.314 2.072 2.436 -0.5626 -1.1790 -0.8198 +19427TIP3 H212905 4.173 2.123 2.417 -0.4842 -0.6018 0.0999 +19428TIP3 OH212906 0.349 8.215 20.630 0.1203 -0.0624 -0.5123 +19428TIP3 H112907 0.300 8.154 20.685 1.8537 -1.5382 -0.5072 +19428TIP3 H212908 0.441 8.200 20.654 0.6191 2.7241 -0.3724 +19429TIP3 OH212909 0.164 7.990 2.933 -0.6581 -0.3217 0.5195 +19429TIP3 H112910 0.076 7.968 2.903 -0.2305 0.7364 -1.7340 +19429TIP3 H212911 0.221 7.926 2.890 -0.2912 -1.1315 2.1249 +19430TIP3 OH212912 5.600 9.491 1.337 0.2383 -0.3876 0.2246 +19430TIP3 H112913 5.584 9.478 1.430 -0.1825 -3.3067 -0.1830 +19430TIP3 H212914 5.589 9.586 1.324 -0.0185 0.0465 3.0379 +19431TIP3 OH212915 11.485 2.925 1.508 -0.1252 0.1555 0.2400 +19431TIP3 H112916 11.541 2.856 1.543 -1.4025 -0.8427 0.3799 +19431TIP3 H212917 11.492 2.996 1.572 -0.0331 -0.4608 0.9311 +19432TIP3 OH212918 11.077 10.996 20.617 0.7950 0.8228 -0.5689 +19432TIP3 H112919 11.072 11.077 20.669 -0.1823 0.1764 0.4080 +19432TIP3 H212920 11.170 10.976 20.613 0.9107 0.8515 1.0671 +19433TIP3 OH212921 3.428 9.704 2.203 0.1201 0.3309 0.2912 +19433TIP3 H112922 3.374 9.660 2.137 0.1559 -0.5625 0.8289 +19433TIP3 H212923 3.383 9.686 2.286 1.7143 -1.2923 0.8791 +19434TIP3 OH212924 1.767 2.885 21.054 -0.1341 -0.6400 -0.1576 +19434TIP3 H112925 1.745 2.794 21.039 -3.6407 -0.1043 0.7891 +19434TIP3 H212926 1.761 2.927 20.968 1.0714 -1.2059 -0.5265 +19435TIP3 OH212927 9.359 6.711 3.249 -0.0571 -0.3767 -0.5205 +19435TIP3 H112928 9.267 6.684 3.260 -0.1055 0.3875 1.2883 +19435TIP3 H212929 9.401 6.636 3.208 -1.3989 -0.9103 -0.9880 +19436TIP3 OH212930 1.369 9.485 2.649 -0.7076 0.0827 0.0958 +19436TIP3 H112931 1.401 9.453 2.565 0.9695 0.5204 0.5275 +19436TIP3 H212932 1.306 9.554 2.626 0.5705 0.9856 -0.8248 +19437TIP3 OH212933 2.484 10.122 2.195 -0.6253 -0.2991 0.4595 +19437TIP3 H112934 2.405 10.174 2.180 0.0605 1.2265 1.7647 +19437TIP3 H212935 2.518 10.153 2.279 1.6222 -0.5398 -0.2777 +19438TIP3 OH212936 7.264 9.282 2.915 -0.4718 -0.1124 0.1396 +19438TIP3 H112937 7.254 9.376 2.932 -0.6836 0.1692 -1.3894 +19438TIP3 H212938 7.347 9.275 2.868 -1.1876 -0.4583 -1.1407 +19439TIP3 OH212939 2.277 7.126 2.315 -0.2315 0.2469 -0.2350 +19439TIP3 H112940 2.282 7.036 2.345 0.1950 -0.1514 -1.4464 +19439TIP3 H212941 2.294 7.179 2.393 2.5397 -0.7593 -0.0720 +19440TIP3 OH212942 11.085 6.366 22.337 0.4642 0.4718 0.2196 +19440TIP3 H112943 11.035 6.290 22.309 1.1858 0.2243 -0.4427 +19440TIP3 H212944 11.076 6.428 22.264 0.0887 0.9237 0.6418 +19441TIP3 OH212945 4.532 3.830 3.359 -0.6686 -0.1670 -0.0469 +19441TIP3 H112946 4.573 3.754 3.401 -0.5986 -0.3827 -0.4962 +19441TIP3 H212947 4.479 3.870 3.428 -1.1550 -0.9507 0.0472 +19442TIP3 OH212948 3.094 7.607 1.758 -0.1691 0.0050 0.3922 +19442TIP3 H112949 3.098 7.552 1.680 0.9323 -0.6036 0.8586 +19442TIP3 H212950 3.040 7.681 1.732 0.4880 0.0042 -1.0817 +19443TIP3 OH212951 9.590 3.928 22.009 -0.2391 -0.0722 -0.0145 +19443TIP3 H112952 9.675 3.963 22.034 -0.0557 -1.4794 1.5254 +19443TIP3 H212953 9.561 3.878 22.086 -2.2787 0.0611 -0.6342 +19444TIP3 OH212954 1.903 7.291 0.947 -0.2468 -0.2604 0.4502 +19444TIP3 H112955 1.905 7.387 0.943 -0.4118 -0.2905 -0.4240 +19444TIP3 H212956 1.839 7.272 1.015 0.7132 0.2534 1.5408 +19445TIP3 OH212957 6.163 1.474 1.067 0.4563 -0.4825 0.4187 +19445TIP3 H112958 6.179 1.380 1.060 0.7992 -0.4215 0.3917 +19445TIP3 H212959 6.141 1.501 0.977 -0.0283 -0.6047 0.4956 +19446TIP3 OH212960 3.571 8.602 2.088 -0.1442 0.4275 0.3059 +19446TIP3 H112961 3.527 8.603 2.173 0.6573 0.8414 0.7273 +19446TIP3 H212962 3.592 8.694 2.071 -3.7658 1.0086 -2.2182 +19447TIP3 OH212963 2.876 4.578 19.211 0.2449 -0.3948 0.3140 +19447TIP3 H112964 2.917 4.633 19.144 1.8371 -1.4155 0.3885 +19447TIP3 H212965 2.842 4.640 19.276 0.7499 0.5328 -0.2968 +19448TIP3 OH212966 1.854 10.853 20.464 -0.0671 0.2331 -0.5153 +19448TIP3 H112967 1.889 10.772 20.427 -0.2213 0.4547 -1.1689 +19448TIP3 H212968 1.761 10.851 20.444 0.0141 0.7990 -0.9891 +19449TIP3 OH212969 1.615 4.651 22.501 -0.2292 0.6829 -0.1962 +19449TIP3 H112970 1.617 4.653 22.405 2.1606 -2.6553 -0.4011 +19449TIP3 H212971 1.706 4.670 22.526 0.4413 -3.1728 0.9736 +19450TIP3 OH212972 9.109 4.507 2.736 0.8623 0.3144 0.5472 +19450TIP3 H112973 9.139 4.425 2.698 1.1610 -0.0077 1.4395 +19450TIP3 H212974 9.129 4.499 2.830 -0.4636 0.7914 0.8959 +19451TIP3 OH212975 8.006 10.521 19.948 0.0302 0.2604 0.1866 +19451TIP3 H112976 7.950 10.512 20.025 1.3459 0.9588 1.2721 +19451TIP3 H212977 7.945 10.522 19.874 -1.5033 1.9808 1.3689 +19452TIP3 OH212978 1.318 10.478 3.901 0.1232 0.4017 0.5666 +19452TIP3 H112979 1.315 10.384 3.882 -1.7706 0.4809 0.1935 +19452TIP3 H212980 1.226 10.504 3.905 0.5922 2.4565 -0.4538 +19453TIP3 OH212981 9.830 7.513 1.904 0.6886 0.3116 0.5233 +19453TIP3 H112982 9.786 7.494 1.987 0.0872 -0.5468 0.0297 +19453TIP3 H212983 9.897 7.577 1.926 -1.1774 2.1500 1.2281 +19454TIP3 OH212984 1.911 3.686 1.042 0.0099 0.3667 0.4147 +19454TIP3 H112985 1.907 3.629 0.965 0.6696 -1.4806 1.6807 +19454TIP3 H212986 2.003 3.686 1.067 -0.1165 1.3508 0.9265 +19455TIP3 OH212987 2.924 3.063 21.675 0.3093 -0.6124 -0.7027 +19455TIP3 H112988 2.850 3.003 21.668 1.0102 -1.7660 1.1174 +19455TIP3 H212989 2.886 3.149 21.656 -1.4460 -1.2006 -0.1201 +19456TIP3 OH212990 8.542 0.361 0.844 -0.7153 0.3039 0.3890 +19456TIP3 H112991 8.625 0.390 0.807 -0.7509 0.2184 0.2425 +19456TIP3 H212992 8.488 0.440 0.847 -0.3501 0.5328 1.2516 +19457TIP3 OH212993 1.351 9.393 22.265 -0.2371 -0.1662 0.3755 +19457TIP3 H112994 1.418 9.449 22.305 -0.4811 0.1445 0.3515 +19457TIP3 H212995 1.314 9.447 22.195 -1.6640 0.3008 1.4476 +19458TIP3 OH212996 2.957 1.688 2.751 -0.5343 0.1618 0.3074 +19458TIP3 H112997 2.922 1.772 2.720 -1.5481 -0.0873 0.7553 +19458TIP3 H212998 2.953 1.631 2.674 -0.4116 0.3392 0.1669 +19459TIP3 OH212999 1.216 3.878 2.409 0.8227 -0.4232 0.1958 +19459TIP3 H113000 1.210 3.782 2.403 -1.5454 -0.2195 -2.5673 +19459TIP3 H213001 1.276 3.903 2.339 0.2002 0.1769 -0.1358 +19460TIP3 OH213002 0.911 2.656 22.094 0.5706 0.1064 -0.3260 +19460TIP3 H113003 0.869 2.620 22.016 -0.8053 0.3783 0.2616 +19460TIP3 H213004 0.854 2.629 22.166 2.1599 -0.6815 0.6742 +19461TIP3 OH213005 1.709 4.579 0.789 0.3002 0.0334 0.1984 +19461TIP3 H113006 1.787 4.595 0.736 0.6662 0.7344 0.9397 +19461TIP3 H213007 1.740 4.523 0.860 0.1542 0.4235 0.5683 +19462TIP3 OH213008 3.849 0.733 1.552 0.8451 -0.4568 -0.3695 +19462TIP3 H113009 3.926 0.790 1.558 -1.2382 2.3856 2.2623 +19462TIP3 H213010 3.794 0.775 1.486 0.3297 -0.8752 -0.2107 +19463TIP3 OH213011 8.643 3.950 1.870 -0.3710 0.5782 0.0350 +19463TIP3 H113012 8.604 3.915 1.790 -0.0833 -0.2636 0.2561 +19463TIP3 H213013 8.568 3.969 1.927 -0.4824 -1.3610 0.5972 +19464TIP3 OH213014 1.946 10.160 2.875 0.1049 0.3744 0.8788 +19464TIP3 H113015 1.957 10.079 2.925 0.2793 1.4520 2.6601 +19464TIP3 H213016 1.862 10.149 2.830 0.6769 -1.2619 0.1251 +19465TIP3 OH213017 6.611 6.058 20.301 -0.1702 -0.2364 -0.4717 +19465TIP3 H113018 6.614 6.021 20.389 -3.2850 2.5464 1.0587 +19465TIP3 H213019 6.574 5.989 20.247 0.4414 -1.5359 0.7124 +19466TIP3 OH213020 2.172 3.574 0.795 -1.3055 0.3384 0.0161 +19466TIP3 H113021 2.243 3.637 0.786 1.0447 -2.4096 -3.1630 +19466TIP3 H213022 2.109 3.599 0.728 -1.0424 0.1141 -0.3174 +19467TIP3 OH213023 1.786 0.146 22.448 -0.0818 0.4970 -0.3961 +19467TIP3 H113024 1.718 0.145 22.516 -1.4204 -3.5515 -1.5630 +19467TIP3 H213025 1.742 0.183 22.371 -0.6256 -0.8197 -0.7526 +19468TIP3 OH213026 4.074 9.346 0.542 0.0375 0.0047 -0.4473 +19468TIP3 H113027 4.117 9.430 0.527 -1.9775 1.0510 -0.6978 +19468TIP3 H213028 3.981 9.363 0.525 -0.4601 -2.2253 -0.2913 +19469TIP3 OH213029 6.270 8.969 20.666 -0.5920 -0.3423 0.7483 +19469TIP3 H113030 6.182 8.999 20.640 -0.5079 -0.3327 0.4700 +19469TIP3 H213031 6.330 9.020 20.611 -0.4192 -0.4630 0.8232 +19470TIP3 OH213032 5.406 2.382 20.325 0.3460 0.1737 0.6704 +19470TIP3 H113033 5.470 2.407 20.258 -1.7459 -0.3849 -1.6827 +19470TIP3 H213034 5.416 2.288 20.333 -0.7332 -0.0535 -0.3888 +19471TIP3 OH213035 10.385 7.845 20.561 0.4398 0.3726 -0.3931 +19471TIP3 H113036 10.453 7.913 20.571 0.1798 0.6957 -0.7875 +19471TIP3 H213037 10.353 7.856 20.472 1.5503 -1.3647 -1.0545 +19472TIP3 OH213038 2.794 1.910 1.475 -0.4024 -0.4653 0.4642 +19472TIP3 H113039 2.860 1.959 1.526 0.0888 -1.3839 0.7327 +19472TIP3 H213040 2.764 1.973 1.410 1.0462 -0.1359 0.0698 +19473TIP3 OH213041 9.012 6.212 20.644 -0.0340 0.2745 0.0431 +19473TIP3 H113042 8.933 6.203 20.591 0.1434 2.0248 -0.5851 +19473TIP3 H213043 9.069 6.269 20.592 0.9063 0.5226 1.2976 +19474TIP3 OH213044 3.478 6.462 3.089 -0.0044 -0.1689 0.2115 +19474TIP3 H113045 3.504 6.373 3.067 0.5318 -0.3215 1.3404 +19474TIP3 H213046 3.551 6.495 3.142 -1.5062 -0.1452 2.4005 +19475TIP3 OH213047 9.586 8.528 18.940 0.6848 0.3057 0.0025 +19475TIP3 H113048 9.529 8.453 18.923 0.0626 0.6337 0.5604 +19475TIP3 H213049 9.532 8.586 18.995 0.7458 1.6796 -1.3318 +19476TIP3 OH213050 8.925 2.749 0.175 -0.5979 0.1382 -0.0635 +19476TIP3 H113051 8.899 2.821 0.232 0.8418 1.2654 -0.7636 +19476TIP3 H213052 8.999 2.708 0.220 0.1637 0.6646 -0.8011 +19477TIP3 OH213053 5.048 1.207 0.267 -0.5103 0.3147 0.1506 +19477TIP3 H113054 5.031 1.135 0.328 -1.0123 -0.1198 -0.4715 +19477TIP3 H213055 5.110 1.264 0.312 1.5669 -1.5946 -0.1439 +19478TIP3 OH213056 4.406 6.927 4.469 0.2689 -0.0716 -0.1253 +19478TIP3 H113057 4.377 6.971 4.548 -0.2694 1.1995 -1.0025 +19478TIP3 H213058 4.362 6.842 4.470 -2.3997 1.2053 -0.6737 +19479TIP3 OH213059 10.147 6.785 20.555 -0.1173 -0.6956 -0.0529 +19479TIP3 H113060 10.102 6.793 20.639 1.0659 -1.1322 0.6582 +19479TIP3 H213061 10.233 6.748 20.578 -0.6461 -3.1744 -1.7138 +19480TIP3 OH213062 4.302 11.268 0.525 0.0456 -0.1445 0.3513 +19480TIP3 H113063 4.301 11.253 0.619 1.0649 0.2044 0.4332 +19480TIP3 H213064 4.350 11.350 0.514 1.5384 -1.0994 -0.5809 +19481TIP3 OH213065 1.403 7.657 20.528 -0.2055 0.2355 0.9289 +19481TIP3 H113066 1.344 7.598 20.481 0.3809 -0.1364 0.6417 +19481TIP3 H213067 1.457 7.599 20.582 0.0560 0.5481 1.0056 +19482TIP3 OH213068 2.529 3.746 21.266 -0.0147 0.2029 0.6944 +19482TIP3 H113069 2.559 3.822 21.215 -0.2861 -0.7249 -0.9179 +19482TIP3 H213070 2.481 3.784 21.340 -0.1214 1.6156 -0.0649 +19483TIP3 OH213071 11.349 7.665 18.463 0.1967 0.1224 0.2455 +19483TIP3 H113072 11.408 7.647 18.536 0.7025 0.1727 -0.1446 +19483TIP3 H213073 11.401 7.717 18.402 0.2159 -1.0381 -0.7704 +19484TIP3 OH213074 9.835 8.455 20.676 0.1923 -0.4547 -0.3891 +19484TIP3 H113075 9.830 8.411 20.760 1.6988 -0.8256 -0.4691 +19484TIP3 H213076 9.894 8.529 20.691 -0.5205 0.2088 -0.8144 +19485TIP3 OH213077 4.057 4.644 22.337 -0.7626 -0.2161 0.0390 +19485TIP3 H113078 3.994 4.587 22.380 -0.1780 0.8117 2.4408 +19485TIP3 H213079 4.006 4.723 22.316 -0.5966 0.0900 0.7615 +19486TIP3 OH213080 3.285 0.716 20.878 -0.2260 0.4829 0.0101 +19486TIP3 H113081 3.259 0.633 20.919 -1.5079 0.5946 -0.5586 +19486TIP3 H213082 3.232 0.782 20.922 0.9704 1.0572 0.6370 +19487TIP3 OH213083 9.728 7.255 2.921 0.0935 -0.1324 0.1065 +19487TIP3 H113084 9.815 7.293 2.935 -1.1536 3.4459 -0.7532 +19487TIP3 H213085 9.680 7.278 3.000 -0.0655 -2.4180 0.7390 +19488TIP3 OH213086 3.899 1.422 21.975 1.0667 -0.0795 -0.5312 +19488TIP3 H113087 3.977 1.414 22.030 1.1383 -1.5910 -0.8180 +19488TIP3 H213088 3.909 1.507 21.933 2.4561 -0.1447 -0.3791 +19489TIP3 OH213089 6.280 6.971 0.227 -0.5892 0.0651 -0.1221 +19489TIP3 H113090 6.242 7.027 0.159 -2.6884 -1.5838 -0.4216 +19489TIP3 H213091 6.336 6.910 0.179 -0.9338 -0.1862 -0.2089 +19490TIP3 OH213092 1.533 2.940 20.167 0.2650 -0.3403 -0.0544 +19490TIP3 H113093 1.468 2.967 20.232 0.7834 0.2898 0.2144 +19490TIP3 H213094 1.514 2.993 20.090 0.1884 -0.4712 -0.1271 +19491TIP3 OH213095 9.376 7.929 20.361 0.1637 -0.5319 0.3309 +19491TIP3 H113096 9.292 7.893 20.332 -0.2654 1.0613 -0.5106 +19491TIP3 H213097 9.389 7.892 20.448 -1.0628 -1.3682 0.1841 +19492TIP3 OH213098 2.140 8.410 19.325 0.6616 0.1088 -0.1721 +19492TIP3 H113099 2.135 8.464 19.246 -1.6721 -0.0768 -0.2108 +19492TIP3 H213100 2.166 8.323 19.293 0.7761 0.3023 -0.6033 +19493TIP3 OH213101 6.346 8.174 2.632 -0.8719 0.2717 0.0134 +19493TIP3 H113102 6.427 8.133 2.662 -1.2997 0.5407 1.6745 +19493TIP3 H213103 6.373 8.240 2.569 -0.0022 -1.0837 -1.0995 +19494TIP3 OH213104 0.785 10.421 0.709 -0.0050 -0.0904 -0.1281 +19494TIP3 H113105 0.690 10.430 0.719 -0.0153 0.7275 -0.7982 +19494TIP3 H213106 0.822 10.483 0.771 0.0243 1.2765 -1.4483 +19495TIP3 OH213107 4.702 7.779 1.109 -0.0244 -0.2405 -0.1640 +19495TIP3 H113108 4.757 7.829 1.170 -1.4432 0.4774 0.5726 +19495TIP3 H213109 4.632 7.839 1.084 -0.3500 -1.0444 -1.2922 +19496TIP3 OH213110 7.312 6.578 1.120 0.0819 -0.0453 0.0795 +19496TIP3 H113111 7.325 6.545 1.209 2.9686 -0.0628 -0.2529 +19496TIP3 H213112 7.323 6.501 1.065 0.0346 0.2646 -0.3658 +19497TIP3 OH213113 10.478 1.717 3.258 0.0390 -0.0592 0.0820 +19497TIP3 H113114 10.527 1.643 3.223 0.4210 -0.4941 1.4709 +19497TIP3 H213115 10.541 1.765 3.311 -0.3416 0.9847 -0.3704 +19498TIP3 OH213116 4.960 8.644 21.242 -0.2060 -0.1763 0.3149 +19498TIP3 H113117 4.945 8.622 21.334 -1.3084 0.0183 0.2001 +19498TIP3 H213118 4.963 8.740 21.241 0.7332 -0.2012 0.2730 +19499TIP3 OH213119 3.035 1.872 20.425 0.1778 0.0553 0.5407 +19499TIP3 H113120 3.127 1.843 20.426 1.0856 2.6354 0.4612 +19499TIP3 H213121 3.008 1.870 20.516 1.5724 2.5809 1.1227 +19500TIP3 OH213122 2.699 9.916 1.544 -0.0338 0.1236 -0.0146 +19500TIP3 H113123 2.725 9.858 1.473 1.2486 0.3551 0.2400 +19500TIP3 H213124 2.751 9.995 1.530 0.4594 0.0647 1.3381 +19501TIP3 OH213125 8.292 6.176 21.015 -0.0272 0.0492 0.0407 +19501TIP3 H113126 8.260 6.135 20.935 -2.2263 0.1053 0.8323 +19501TIP3 H213127 8.250 6.262 21.017 -1.5759 -0.6815 2.1581 +19502TIP3 OH213128 3.680 10.464 0.372 0.2538 0.2323 0.4667 +19502TIP3 H113129 3.598 10.500 0.405 0.0917 0.2030 0.0992 +19502TIP3 H213130 3.664 10.371 0.361 0.5488 0.1100 1.0319 +19503TIP3 OH213131 2.803 2.612 2.646 -0.1933 -0.3502 0.5531 +19503TIP3 H113132 2.811 2.518 2.632 0.7450 -0.3192 0.8460 +19503TIP3 H213133 2.869 2.633 2.711 2.7495 1.2256 -2.6085 +19504TIP3 OH213134 6.524 5.442 21.420 -0.5366 0.5489 -0.3213 +19504TIP3 H113135 6.475 5.496 21.358 -0.3801 0.0108 -0.9311 +19504TIP3 H213136 6.612 5.479 21.422 -0.7037 0.9311 0.0404 +19505TIP3 OH213137 10.314 2.402 1.675 0.1823 0.3645 0.7139 +19505TIP3 H113138 10.314 2.494 1.650 1.1318 -0.2422 -1.9426 +19505TIP3 H213139 10.400 2.370 1.649 -0.5769 -1.5388 0.3013 +19506TIP3 OH213140 6.317 2.666 0.291 0.0145 -0.1353 -0.1764 +19506TIP3 H113141 6.349 2.753 0.316 0.6251 -0.5194 0.3925 +19506TIP3 H213142 6.394 2.621 0.258 -0.3181 -0.4413 -0.5493 +19507TIP3 OH213143 6.691 0.331 3.079 -0.2046 0.2788 0.4318 +19507TIP3 H113144 6.675 0.280 3.000 -1.0972 -0.7130 1.2101 +19507TIP3 H213145 6.608 0.376 3.096 0.2538 1.1699 0.3266 +19508TIP3 OH213146 6.950 7.748 19.989 0.0437 0.2398 -0.3053 +19508TIP3 H113147 6.911 7.835 19.988 -1.0493 -0.1968 1.0459 +19508TIP3 H213148 7.038 7.761 19.955 1.1662 2.5433 3.0239 +19509TIP3 OH213149 9.555 11.347 3.441 0.7332 0.0830 0.1813 +19509TIP3 H113150 9.597 11.396 3.511 -0.3111 -0.1071 0.9702 +19509TIP3 H213151 9.552 11.257 3.473 -2.3029 0.4225 1.2641 +19510TIP3 OH213152 5.076 2.118 21.841 0.6275 -0.2646 0.3970 +19510TIP3 H113153 5.072 2.208 21.810 -2.0612 -0.6351 -0.6153 +19510TIP3 H213154 5.125 2.123 21.923 0.4286 2.1309 0.4433 +19511TIP3 OH213155 5.623 10.696 2.414 0.2397 0.6817 0.1813 +19511TIP3 H113156 5.544 10.725 2.461 0.9466 0.0951 1.8002 +19511TIP3 H213157 5.693 10.752 2.447 0.3308 2.1867 -2.3098 +19512TIP3 OH213158 2.746 4.851 19.107 0.5267 -0.2556 0.5819 +19512TIP3 H113159 2.708 4.772 19.067 0.8794 -0.3100 0.3505 +19512TIP3 H213160 2.721 4.922 19.048 -1.0337 0.0305 1.5541 +19513TIP3 OH213161 3.010 4.484 21.588 -0.0778 0.1076 0.3758 +19513TIP3 H113162 2.916 4.506 21.585 -0.3746 -1.1531 0.1153 +19513TIP3 H213163 3.015 4.393 21.559 1.4120 0.6346 -1.1954 +19514TIP3 OH213164 10.231 2.964 21.262 0.5157 -0.5707 -0.0942 +19514TIP3 H113165 10.178 2.886 21.279 1.8691 -1.8463 -1.3873 +19514TIP3 H213166 10.321 2.937 21.280 0.9360 0.9705 0.2747 +19515TIP3 OH213167 3.753 7.204 1.937 -0.1531 -0.6714 0.0962 +19515TIP3 H113168 3.751 7.246 2.023 -1.1138 -0.2176 -0.1213 +19515TIP3 H213169 3.664 7.219 1.903 1.0166 1.8094 -2.2164 +19516TIP3 OH213170 6.886 3.676 20.461 -0.8863 0.4993 -0.0689 +19516TIP3 H113171 6.980 3.678 20.478 -1.0508 0.3481 0.9080 +19516TIP3 H213172 6.856 3.595 20.503 -1.5345 0.8215 0.0929 +19517TIP3 OH213173 8.000 7.642 1.226 -0.1474 -0.0766 0.0423 +19517TIP3 H113174 7.924 7.675 1.178 -0.3673 -1.5846 -0.7055 +19517TIP3 H213175 7.967 7.567 1.276 0.8624 -0.8873 -0.4531 +19518TIP3 OH213176 4.334 3.116 0.525 0.3913 0.0491 0.3739 +19518TIP3 H113177 4.241 3.117 0.500 0.6619 -2.4127 -0.9737 +19518TIP3 H213178 4.354 3.208 0.543 -2.2145 0.6986 0.4068 +19519TIP3 OH213179 8.914 1.012 21.004 0.1870 -0.4517 -0.5170 +19519TIP3 H113180 8.837 0.978 21.051 -1.7306 1.8862 -1.7545 +19519TIP3 H213181 8.946 0.936 20.955 -2.3793 -1.1739 -1.2684 +19520TIP3 OH213182 10.505 1.615 2.368 -0.3819 0.1084 -0.1474 +19520TIP3 H113183 10.418 1.617 2.408 -0.8856 0.0530 -1.1887 +19520TIP3 H213184 10.497 1.671 2.291 0.1838 -0.7648 -0.8649 +19521TIP3 OH213185 4.162 10.737 1.763 0.6956 -0.6313 -0.5860 +19521TIP3 H113186 4.225 10.707 1.829 0.8818 -0.9221 -0.8996 +19521TIP3 H213187 4.128 10.819 1.800 1.1914 -0.5121 -0.3731 +19522TIP3 OH213188 4.536 5.563 21.671 0.0761 -0.6039 0.1016 +19522TIP3 H113189 4.462 5.528 21.622 -0.2679 1.2355 -0.7788 +19522TIP3 H213190 4.556 5.646 21.628 0.9570 0.2003 1.9495 +19523TIP3 OH213191 7.813 8.207 3.743 0.8648 0.1754 -0.0417 +19523TIP3 H113192 7.907 8.194 3.734 0.8676 -1.3049 1.5650 +19523TIP3 H213193 7.779 8.120 3.764 -0.5661 1.0709 1.5326 +19524TIP3 OH213194 3.895 4.183 21.573 0.0434 0.2136 -0.0060 +19524TIP3 H113195 3.953 4.113 21.600 -0.7083 -0.1072 0.8356 +19524TIP3 H213196 3.833 4.142 21.512 -1.2230 -0.2151 1.4932 +19525TIP3 OH213197 11.546 2.867 3.329 -0.5535 1.0865 0.0335 +19525TIP3 H113198 11.583 2.788 3.288 0.4157 1.2553 0.5524 +19525TIP3 H213199 11.607 2.888 3.400 -0.9327 2.1620 0.0587 +19526TIP3 OH213200 4.091 5.117 2.971 -0.7434 0.5061 -0.1525 +19526TIP3 H113201 4.173 5.167 2.974 -0.5495 0.1673 0.8199 +19526TIP3 H213202 4.118 5.028 2.992 -1.6728 0.8719 3.1315 +19527TIP3 OH213203 0.855 8.464 0.182 -0.2804 -0.2112 0.4971 +19527TIP3 H113204 0.919 8.533 0.166 0.6075 -0.8056 1.3203 +19527TIP3 H213205 0.904 8.383 0.167 -0.7316 -0.6839 1.4562 +19528TIP3 OH213206 0.701 8.444 19.839 0.2418 0.3413 0.7212 +19528TIP3 H113207 0.662 8.489 19.764 -1.8615 -0.3845 1.3318 +19528TIP3 H213208 0.737 8.514 19.893 -0.5852 1.0688 0.3373 +19529TIP3 OH213209 6.525 3.584 20.072 -0.8101 0.0770 0.3441 +19529TIP3 H113210 6.451 3.613 20.127 0.3492 3.0202 0.5575 +19529TIP3 H213211 6.515 3.635 19.991 -0.5060 -1.5611 -0.7593 +19530TIP3 OH213212 0.329 5.921 2.525 0.2057 0.5504 0.6360 +19530TIP3 H113213 0.360 6.007 2.555 1.0051 -0.3052 2.4522 +19530TIP3 H213214 0.243 5.912 2.567 0.7582 -0.1039 1.6891 +19531TIP3 OH213215 11.319 6.482 20.341 0.3185 0.2388 -0.6570 +19531TIP3 H113216 11.259 6.507 20.270 0.2754 0.2243 -0.6258 +19531TIP3 H213217 11.404 6.516 20.313 0.1353 1.0173 -0.3063 +19532TIP3 OH213218 2.587 10.774 0.932 0.1450 -0.3662 0.2870 +19532TIP3 H113219 2.646 10.711 0.974 2.0263 1.9232 1.3290 +19532TIP3 H213220 2.522 10.794 0.999 -0.9858 -1.7712 -0.3449 +19533TIP3 OH213221 10.846 0.137 1.675 -0.2233 -0.0890 -0.1868 +19533TIP3 H113222 10.796 0.072 1.624 -2.1733 0.4049 0.9919 +19533TIP3 H213223 10.832 0.112 1.766 1.8631 0.0099 0.2187 +19534TIP3 OH213224 6.755 0.852 2.655 -0.8688 0.2416 -0.5977 +19534TIP3 H113225 6.778 0.858 2.747 0.2747 0.8477 -0.9019 +19534TIP3 H213226 6.707 0.933 2.637 -1.8562 -0.2727 -0.3472 +19535TIP3 OH213227 1.713 4.991 19.130 -0.4662 -0.1578 -0.2046 +19535TIP3 H113228 1.628 4.964 19.097 -0.1298 -0.5301 -0.7882 +19535TIP3 H213229 1.762 5.019 19.053 0.0602 -0.2843 0.0716 +19536TIP3 OH213230 9.474 1.760 1.979 -0.0230 -0.0600 0.0649 +19536TIP3 H113231 9.475 1.693 1.911 0.1931 -0.9522 0.9368 +19536TIP3 H213232 9.384 1.760 2.011 0.3507 -1.0707 1.1598 +19537TIP3 OH213233 8.825 10.233 0.772 -0.2634 -0.7434 -0.2545 +19537TIP3 H113234 8.896 10.214 0.833 -1.0214 0.0748 0.9194 +19537TIP3 H213235 8.819 10.329 0.772 -3.0603 -0.7969 1.7410 +19538TIP3 OH213236 4.158 11.287 19.176 -0.2161 -0.6455 -0.0420 +19538TIP3 H113237 4.104 11.260 19.250 -0.0833 -0.5293 0.0981 +19538TIP3 H213238 4.101 11.277 19.100 -0.1506 -1.3705 -0.0001 +19539TIP3 OH213239 5.206 8.817 21.011 0.2239 -0.6806 -0.1347 +19539TIP3 H113240 5.297 8.841 20.992 -0.2277 1.3035 0.0111 +19539TIP3 H213241 5.211 8.761 21.088 1.2592 0.4038 0.6214 +19540TIP3 OH213242 6.021 7.822 20.791 -0.5186 0.1748 0.2450 +19540TIP3 H113243 5.949 7.797 20.849 0.3342 0.0072 1.2616 +19540TIP3 H213244 6.046 7.741 20.747 -1.3966 0.3695 -0.6453 +19541TIP3 OH213245 0.785 1.382 2.758 0.0948 0.8473 0.4974 +19541TIP3 H113246 0.721 1.311 2.748 0.7572 -0.2024 2.8845 +19541TIP3 H213247 0.764 1.421 2.843 1.8561 1.2555 0.7829 +19542TIP3 OH213248 7.691 9.909 1.639 0.2255 -0.1827 0.3810 +19542TIP3 H113249 7.596 9.919 1.640 0.0320 -1.4577 -1.1979 +19542TIP3 H213250 7.725 9.994 1.668 -1.3798 0.3527 0.7652 +19543TIP3 OH213251 0.123 4.083 3.380 0.3609 -0.1587 -0.3784 +19543TIP3 H113252 0.061 4.063 3.450 -1.0269 0.9890 -1.2480 +19543TIP3 H213253 0.197 4.124 3.426 -0.4764 0.4888 0.4475 +19544TIP3 OH213254 8.125 2.505 20.016 -0.0625 -0.1342 -0.0025 +19544TIP3 H113255 8.087 2.418 20.027 0.1803 0.0047 2.4443 +19544TIP3 H213256 8.055 2.557 19.977 -0.8966 -0.9326 0.4060 +19545TIP3 OH213257 3.181 11.034 21.585 0.1726 -0.5875 -0.2834 +19545TIP3 H113258 3.120 10.999 21.649 1.3549 -2.9277 -0.3097 +19545TIP3 H213259 3.251 11.072 21.638 1.2364 -2.6744 -0.0709 +19546TIP3 OH213260 1.378 1.688 21.804 -0.0365 0.0927 -0.3123 +19546TIP3 H113261 1.407 1.638 21.728 -0.1105 -1.5333 0.6750 +19546TIP3 H213262 1.321 1.628 21.852 1.1932 0.4785 1.7931 +19547TIP3 OH213263 3.248 4.563 19.482 0.0126 0.1019 -0.2335 +19547TIP3 H113264 3.217 4.552 19.572 2.0537 1.2488 0.6717 +19547TIP3 H213265 3.181 4.617 19.440 -0.1195 1.0564 1.1423 +19548TIP3 OH213266 4.033 6.695 4.175 -0.2905 0.0388 0.7775 +19548TIP3 H113267 4.032 6.731 4.263 -1.6083 0.1489 0.7303 +19548TIP3 H213268 4.123 6.663 4.163 -0.0898 0.0572 2.1351 +19549TIP3 OH213269 0.377 4.701 3.546 0.2055 0.1489 0.5644 +19549TIP3 H113270 0.302 4.670 3.596 1.2287 0.8939 2.6604 +19549TIP3 H213271 0.453 4.668 3.593 1.2375 0.7788 -0.5864 +19550TIP3 OH213272 9.683 3.893 22.295 0.6520 -0.9155 0.6485 +19550TIP3 H113273 9.709 3.981 22.266 -2.0977 -0.2580 -0.1423 +19550TIP3 H213274 9.696 3.894 22.390 0.2173 0.5272 0.7164 +19551TIP3 OH213275 6.202 8.753 21.857 -0.4355 0.1152 0.0510 +19551TIP3 H113276 6.187 8.825 21.796 1.2127 0.5987 0.1765 +19551TIP3 H213277 6.207 8.675 21.800 1.1729 0.5724 -0.4882 +19552TIP3 OH213278 10.759 3.791 1.614 -0.3023 -0.1929 0.7496 +19552TIP3 H113279 10.846 3.752 1.608 -0.9002 -1.6447 0.9718 +19552TIP3 H213280 10.771 3.882 1.589 1.4907 -0.0591 1.9881 +19553TIP3 OH213281 10.765 5.472 21.547 0.2183 0.7183 0.1388 +19553TIP3 H113282 10.742 5.408 21.615 -0.5484 0.1166 -0.6658 +19553TIP3 H213283 10.824 5.425 21.489 0.5335 1.1032 0.1409 +19554TIP3 OH213284 4.586 3.808 20.314 -0.5072 -0.7189 0.1970 +19554TIP3 H113285 4.640 3.886 20.324 -0.8388 -0.4258 -0.2384 +19554TIP3 H213286 4.649 3.738 20.297 -0.3103 -0.0158 -2.5298 +19555TIP3 OH213287 2.967 1.852 0.570 0.2801 0.2970 -0.3358 +19555TIP3 H113288 2.902 1.832 0.502 1.0138 0.9233 -1.2418 +19555TIP3 H213289 2.951 1.944 0.593 0.8718 0.4774 -0.6132 +19556TIP3 OH213290 1.006 1.901 0.709 -0.6086 0.1021 -0.2110 +19556TIP3 H113291 1.095 1.937 0.709 -0.8031 0.5777 -0.0997 +19556TIP3 H213292 1.010 1.830 0.773 0.1254 -0.9540 -1.3818 +19557TIP3 OH213293 2.687 8.399 22.005 -0.6263 0.1004 -0.3874 +19557TIP3 H113294 2.645 8.359 22.081 -0.2734 0.0132 -0.2360 +19557TIP3 H213295 2.762 8.342 21.987 -1.6364 -0.8531 -1.8362 +19558TIP3 OH213296 3.349 1.695 0.438 0.4585 -0.3306 -0.0383 +19558TIP3 H113297 3.319 1.751 0.509 0.0353 1.1745 -1.3307 +19558TIP3 H213298 3.432 1.659 0.469 1.2134 1.7449 0.5360 +19559TIP3 OH213299 1.878 4.059 1.053 0.7231 0.1977 -0.0005 +19559TIP3 H113300 1.897 4.003 0.977 1.9704 0.0955 0.3677 +19559TIP3 H213301 1.964 4.079 1.090 0.2323 1.5272 0.4801 +19560TIP3 OH213302 11.287 4.488 22.072 -0.1232 -0.1873 -0.6994 +19560TIP3 H113303 11.270 4.403 22.032 -1.1328 -0.0720 -0.5467 +19560TIP3 H213304 11.209 4.541 22.050 -0.2389 0.1877 0.5397 +19561TIP3 OH213305 8.855 7.678 0.155 0.2384 0.1432 -0.0028 +19561TIP3 H113306 8.789 7.745 0.174 1.2139 0.8452 1.0861 +19561TIP3 H213307 8.832 7.605 0.213 -0.1330 0.0066 -0.3203 +19562TIP3 OH213308 8.118 2.367 3.314 0.1926 0.1169 -0.3183 +19562TIP3 H113309 8.096 2.333 3.401 0.8316 -1.6931 -0.8174 +19562TIP3 H213310 8.042 2.420 3.290 -1.0843 -1.2799 0.3840 +19563TIP3 OH213311 1.255 0.814 2.493 0.0665 0.0857 0.0508 +19563TIP3 H113312 1.167 0.825 2.529 -0.2582 -2.7125 0.3318 +19563TIP3 H213313 1.314 0.847 2.561 -0.7301 0.9867 0.3081 +19564TIP3 OH213314 2.608 10.072 19.384 0.0707 0.0765 -0.4052 +19564TIP3 H113315 2.587 10.057 19.292 0.9971 -1.0198 -0.4602 +19564TIP3 H213316 2.569 9.997 19.430 2.1644 -1.0197 -0.3018 +19565TIP3 OH213317 6.239 11.223 21.808 0.2371 0.2593 0.1714 +19565TIP3 H113318 6.187 11.276 21.747 0.4939 0.4170 0.0832 +19565TIP3 H213319 6.176 11.187 21.869 -0.1558 -0.7431 -0.8031 +19566TIP3 OH213320 1.725 5.575 2.592 0.3006 -0.6641 0.4660 +19566TIP3 H113321 1.795 5.574 2.657 -0.8033 1.1694 1.7931 +19566TIP3 H213322 1.700 5.668 2.585 -1.3283 -1.1383 -0.6714 +19567TIP3 OH213323 4.079 6.395 4.077 -0.2574 0.4913 -0.6830 +19567TIP3 H113324 4.153 6.351 4.034 0.4604 0.4483 0.5444 +19567TIP3 H213325 4.121 6.459 4.135 -1.1821 0.3760 0.1260 +19568TIP3 OH213326 5.818 6.530 18.923 0.0177 0.5023 -0.8470 +19568TIP3 H113327 5.853 6.604 18.973 0.1669 -0.7515 1.0085 +19568TIP3 H213328 5.889 6.505 18.864 1.1157 -0.0394 0.6565 +19569TIP3 OH213329 11.400 6.376 21.380 -0.2647 0.0213 0.4223 +19569TIP3 H113330 11.453 6.389 21.459 0.0951 -0.0283 0.1922 +19569TIP3 H213331 11.402 6.281 21.366 0.2166 0.0888 -0.0104 +19570TIP3 OH213332 3.129 6.009 20.270 0.7491 0.1229 -0.1682 +19570TIP3 H113333 3.220 6.028 20.249 0.5478 1.8959 0.3573 +19570TIP3 H213334 3.134 5.943 20.339 1.6089 -0.3762 -0.6962 +19571TIP3 OH213335 5.774 4.090 2.316 -0.1407 -0.3188 -0.3971 +19571TIP3 H113336 5.717 4.031 2.266 0.0585 -1.6003 0.8403 +19571TIP3 H213337 5.752 4.074 2.407 1.2068 0.2143 0.0515 +19572TIP3 OH213338 6.393 0.457 21.465 -0.1563 0.1185 -0.0869 +19572TIP3 H113339 6.409 0.409 21.546 -0.4603 -0.1483 -0.1842 +19572TIP3 H213340 6.303 0.488 21.472 -0.6401 -1.0473 -0.9011 +19573TIP3 OH213341 7.110 9.204 3.159 -0.3930 0.2632 0.3298 +19573TIP3 H113342 7.172 9.211 3.086 0.8652 -1.2468 1.2011 +19573TIP3 H213343 7.059 9.125 3.139 0.5327 -0.6558 1.4568 +19574TIP3 OH213344 6.955 4.850 20.335 -0.1664 -0.3448 -0.3721 +19574TIP3 H113345 6.944 4.857 20.430 1.0396 2.2367 -0.3446 +19574TIP3 H213346 7.045 4.877 20.319 -0.7190 0.5291 -2.3503 +19575TIP3 OH213347 0.433 4.105 0.445 -0.2412 0.0688 -0.5234 +19575TIP3 H113348 0.388 4.076 0.366 0.0536 -0.1650 -0.6073 +19575TIP3 H213349 0.506 4.158 0.413 -0.6525 0.7421 -0.3771 +19576TIP3 OH213350 0.263 8.423 21.385 -0.2672 0.0657 0.4390 +19576TIP3 H113351 0.323 8.491 21.416 0.0874 0.2175 -0.5290 +19576TIP3 H213352 0.260 8.359 21.456 0.3285 0.5015 0.8706 +19577TIP3 OH213353 5.828 10.956 0.954 0.1847 -1.0508 -0.4679 +19577TIP3 H113354 5.798 11.010 1.027 -0.0485 -0.4666 -0.9983 +19577TIP3 H213355 5.898 10.902 0.992 1.2215 0.4240 -0.1929 +19578TIP3 OH213356 8.216 8.832 1.713 -0.2209 0.3300 0.0785 +19578TIP3 H113357 8.157 8.904 1.691 -2.5706 -1.3738 0.5032 +19578TIP3 H213358 8.163 8.753 1.704 2.4662 -1.4973 -1.1498 +19579TIP3 OH213359 4.061 7.634 3.254 -0.7490 0.5286 0.1484 +19579TIP3 H113360 4.109 7.687 3.191 -0.1389 -1.1740 -0.8943 +19579TIP3 H213361 4.036 7.555 3.205 -0.1447 -0.9121 2.0406 +19580TIP3 OH213362 3.191 0.614 19.852 -0.0437 -0.4171 0.2859 +19580TIP3 H113363 3.109 0.566 19.847 -0.2455 -0.0847 0.4116 +19580TIP3 H213364 3.174 0.685 19.914 -0.1195 0.5495 -0.8056 +19581TIP3 OH213365 7.337 8.815 19.005 -0.3185 -0.1069 0.2596 +19581TIP3 H113366 7.361 8.808 19.098 0.1060 2.7850 0.4617 +19581TIP3 H213367 7.265 8.878 19.004 2.1305 2.9068 -1.6050 +19582TIP3 OH213368 10.066 1.827 3.731 0.2548 0.2017 0.6168 +19582TIP3 H113369 9.983 1.872 3.747 -0.4229 -0.8446 0.1422 +19582TIP3 H213370 10.057 1.744 3.777 0.6380 -0.3421 -0.2722 +19583TIP3 OH213371 9.822 5.241 0.556 0.2110 0.6320 -0.2123 +19583TIP3 H113372 9.912 5.236 0.524 -0.3589 1.0200 -1.9686 +19583TIP3 H213373 9.807 5.334 0.572 0.3110 0.4991 0.7109 +19584TIP3 OH213374 7.611 3.882 1.111 0.2268 -0.0482 0.5094 +19584TIP3 H113375 7.588 3.824 1.038 0.2116 1.2442 -0.5397 +19584TIP3 H213376 7.531 3.885 1.165 0.1993 -0.9124 0.5319 +19585TIP3 OH213377 5.568 3.309 0.801 -0.3527 -0.1692 -0.4168 +19585TIP3 H113378 5.490 3.255 0.810 -0.6339 0.1424 -0.9426 +19585TIP3 H213379 5.610 3.277 0.721 -0.0521 -0.1942 -0.2510 +19586TIP3 OH213380 3.630 10.909 2.288 0.8889 0.5835 -0.6119 +19586TIP3 H113381 3.599 10.943 2.204 -1.6375 -1.5423 -0.6409 +19586TIP3 H213382 3.673 10.826 2.267 -2.4842 -1.5922 0.2948 +19587TIP3 OH213383 2.910 6.914 20.601 0.0628 -0.2241 -0.0778 +19587TIP3 H113384 2.837 6.969 20.629 -0.1123 -1.2329 1.6017 +19587TIP3 H213385 2.984 6.974 20.593 -0.6240 0.5912 -0.4905 +19588TIP3 OH213386 3.708 10.883 1.704 0.1598 0.2976 -0.4788 +19588TIP3 H113387 3.673 10.890 1.615 2.0596 -1.0587 -1.4020 +19588TIP3 H213388 3.699 10.790 1.726 0.4942 0.4614 0.3883 +19589TIP3 OH213389 10.843 9.580 22.047 -0.8625 0.1023 0.0614 +19589TIP3 H113390 10.924 9.534 22.023 -1.0789 -0.8031 0.9523 +19589TIP3 H213391 10.801 9.521 22.110 -1.6630 1.0770 0.4646 +19590TIP3 OH213392 5.241 10.167 1.386 0.0099 0.4412 -0.1111 +19590TIP3 H113393 5.228 10.151 1.480 0.6117 -1.4687 -0.3055 +19590TIP3 H213394 5.165 10.127 1.344 0.5922 -0.2484 -0.5286 +19591TIP3 OH213395 6.616 0.206 0.960 0.7124 -0.6075 -0.5815 +19591TIP3 H113396 6.587 0.115 0.955 0.1949 -0.5318 0.7473 +19591TIP3 H213397 6.536 0.257 0.949 0.9200 -0.3135 -0.7390 +19592TIP3 OH213398 2.887 10.956 20.418 0.2902 0.2805 -0.2396 +19592TIP3 H113399 2.830 10.890 20.459 -1.5442 2.0608 0.2302 +19592TIP3 H213400 2.975 10.934 20.449 -0.4701 -1.0033 1.1661 +19593TIP3 OH213401 4.735 2.245 0.091 0.2245 -0.5825 0.3063 +19593TIP3 H113402 4.824 2.277 0.082 -0.6000 1.6275 -0.6165 +19593TIP3 H213403 4.680 2.311 0.048 -1.9568 -1.2871 1.7949 +19594TIP3 OH213404 0.274 10.126 19.158 0.1858 -0.3330 -0.1753 +19594TIP3 H113405 0.203 10.090 19.211 1.0673 -1.5621 0.2256 +19594TIP3 H213406 0.249 10.104 19.068 -0.7581 0.7512 -0.1954 +19595TIP3 OH213407 7.106 0.063 1.116 -0.1148 -0.4205 -0.3799 +19595TIP3 H113408 7.016 0.054 1.083 -0.0282 0.2014 -0.8226 +19595TIP3 H213409 7.096 0.094 1.206 -0.3484 -0.5410 -0.3646 +19596TIP3 OH213410 8.638 1.384 20.989 0.3602 -0.1156 0.1167 +19596TIP3 H113411 8.700 1.331 21.039 0.5093 -0.0163 0.0351 +19596TIP3 H213412 8.552 1.355 21.021 0.3545 -1.7005 -1.1655 +19597TIP3 OH213413 2.541 7.324 2.592 0.2138 -0.0480 0.1992 +19597TIP3 H113414 2.552 7.330 2.687 1.6818 0.6709 0.0071 +19597TIP3 H213415 2.450 7.298 2.580 0.0965 -0.4763 1.8130 +19598TIP3 OH213416 3.457 5.555 0.972 -0.7016 -0.4211 -0.1923 +19598TIP3 H113417 3.475 5.509 0.890 -0.4167 0.3268 -0.5603 +19598TIP3 H213418 3.485 5.494 1.040 0.5935 -0.4192 -0.6938 +19599TIP3 OH213419 1.264 9.729 20.477 0.2058 -0.1555 -0.5256 +19599TIP3 H113420 1.293 9.653 20.528 3.4585 2.0372 1.2658 +19599TIP3 H213421 1.188 9.762 20.525 0.3541 -0.8105 0.1828 +19600TIP3 OH213422 1.582 3.941 18.563 0.1142 -0.6671 -0.7454 +19600TIP3 H113423 1.634 3.985 18.496 1.5098 -1.4957 -0.2683 +19600TIP3 H213424 1.570 4.007 18.631 -0.2978 -0.1749 -1.2852 +19601TIP3 OH213425 5.904 5.755 0.894 0.0297 -0.1120 -0.2574 +19601TIP3 H113426 5.961 5.697 0.943 -1.5830 -3.0198 -1.5120 +19601TIP3 H213427 5.829 5.771 0.952 -0.2908 -0.7132 -0.4936 +19602TIP3 OH213428 2.539 7.938 1.354 -0.5460 -0.1784 -0.1533 +19602TIP3 H113429 2.634 7.931 1.348 -0.5966 -3.2344 1.0246 +19602TIP3 H213430 2.515 7.884 1.429 -3.3855 -1.3391 -1.7525 +19603TIP3 OH213431 6.326 8.439 21.290 -0.3141 -0.5721 0.4063 +19603TIP3 H113432 6.394 8.461 21.355 -1.6810 -0.9532 2.0239 +19603TIP3 H213433 6.354 8.355 21.254 0.5423 -0.2827 0.3505 +19604TIP3 OH213434 3.362 1.349 0.695 0.4789 -0.3868 -0.2016 +19604TIP3 H113435 3.280 1.312 0.663 -0.1702 1.9059 -1.3883 +19604TIP3 H213436 3.337 1.402 0.770 -0.0622 3.8814 -3.0361 +19605TIP3 OH213437 8.980 8.856 1.663 -0.1601 -1.0510 0.9727 +19605TIP3 H113438 8.940 8.833 1.579 0.8729 1.5528 -0.3418 +19605TIP3 H213439 8.928 8.930 1.695 1.2432 -0.0626 1.0826 +19606TIP3 OH213440 6.751 4.130 1.774 0.4574 -0.0593 0.8771 +19606TIP3 H113441 6.784 4.208 1.730 -0.0329 -0.1142 0.4075 +19606TIP3 H213442 6.734 4.068 1.704 -0.6644 -0.0228 1.1074 +19607TIP3 OH213443 3.981 0.500 20.979 -0.3844 -0.3257 -0.0951 +19607TIP3 H113444 3.986 0.449 20.898 0.1693 0.4361 -0.5505 +19607TIP3 H213445 3.912 0.458 21.029 0.4867 -1.9351 -0.1765 +19608TIP3 OH213446 5.075 4.727 18.874 -0.3167 -0.3702 0.3911 +19608TIP3 H113447 5.042 4.757 18.959 -0.2942 -0.3084 0.3792 +19608TIP3 H213448 5.110 4.640 18.891 1.4794 0.4002 0.8790 +19609TIP3 OH213449 4.113 6.944 3.009 -0.4269 0.6319 0.2750 +19609TIP3 H113450 4.050 7.014 3.030 0.2794 1.4493 -0.2435 +19609TIP3 H213451 4.100 6.879 3.077 0.7325 2.4740 2.3975 +19610TIP3 OH213452 10.478 4.149 1.853 -0.1947 0.5045 0.5534 +19610TIP3 H113453 10.558 4.179 1.895 0.1622 -0.5607 0.6603 +19610TIP3 H213454 10.427 4.229 1.837 1.5085 1.3782 -0.8473 +19611TIP3 OH213455 2.945 4.432 0.227 0.1269 -0.3174 -0.7470 +19611TIP3 H113456 2.958 4.527 0.220 -0.6916 -0.1005 0.3335 +19611TIP3 H213457 2.920 4.405 0.138 -0.0804 0.5624 -0.9688 +19612TIP3 OH213458 3.987 6.750 3.186 -0.1073 -0.4182 -0.2991 +19612TIP3 H113459 3.944 6.664 3.186 0.5692 -0.8537 -3.3403 +19612TIP3 H213460 3.916 6.812 3.205 -1.4094 -1.3723 -1.8152 +19613TIP3 OH213461 4.533 9.184 21.214 0.6356 -0.3827 -0.1432 +19613TIP3 H113462 4.507 9.242 21.285 0.1950 0.3264 -0.8580 +19613TIP3 H213463 4.628 9.188 21.213 0.6197 0.2059 -0.0671 +19614TIP3 OH213464 3.570 8.419 0.632 -0.7396 -0.1132 0.5777 +19614TIP3 H113465 3.495 8.475 0.614 -0.0603 0.2226 -1.3907 +19614TIP3 H213466 3.535 8.350 0.688 -2.7508 -0.4672 -0.9944 +19615TIP3 OH213467 2.933 5.772 20.331 -0.7568 0.4316 -0.4390 +19615TIP3 H113468 2.904 5.714 20.402 0.6485 0.5413 0.2594 +19615TIP3 H213469 2.881 5.852 20.342 -0.1615 0.6689 0.8449 +19616TIP3 OH213470 5.192 0.470 21.332 -0.0013 -0.2387 -0.1200 +19616TIP3 H113471 5.233 0.390 21.367 1.6033 -0.2939 -1.9383 +19616TIP3 H213472 5.181 0.527 21.408 1.2382 -1.2003 0.8303 +19617TIP3 OH213473 8.174 6.001 1.801 0.5904 -0.1541 -0.2262 +19617TIP3 H113474 8.159 6.079 1.747 -0.8900 -0.8045 -0.8003 +19617TIP3 H213475 8.109 6.007 1.871 0.4823 -0.8552 -0.2569 +19618TIP3 OH213476 10.469 9.459 2.057 0.0232 0.0212 -0.0849 +19618TIP3 H113477 10.513 9.430 1.977 -1.6984 -0.8566 -0.7620 +19618TIP3 H213478 10.539 9.464 2.123 0.7630 -4.2757 -0.2931 +19619TIP3 OH213479 3.176 4.943 20.838 -0.0837 0.1414 0.0558 +19619TIP3 H113480 3.145 5.025 20.800 1.7142 1.0497 0.4608 +19619TIP3 H213481 3.233 4.969 20.909 1.4259 -1.4240 -0.4960 +19620TIP3 OH213482 5.009 6.075 2.751 -0.5214 -0.1065 0.3226 +19620TIP3 H113483 5.017 5.981 2.769 0.8907 0.2335 1.6711 +19620TIP3 H213484 5.064 6.089 2.673 -1.2336 -0.4855 -0.2585 +19621TIP3 OH213485 7.261 11.139 0.838 0.1571 -0.1144 0.7275 +19621TIP3 H113486 7.287 11.187 0.760 -0.9990 -1.2449 -0.3828 +19621TIP3 H213487 7.342 11.099 0.869 0.3446 -1.0389 -0.8719 +19622TIP3 OH213488 3.320 10.407 1.301 -0.4232 -0.5160 0.0755 +19622TIP3 H113489 3.411 10.378 1.304 -0.4447 -0.5491 2.2408 +19622TIP3 H213490 3.307 10.439 1.212 1.6305 -0.7432 -0.3397 +19623TIP3 OH213491 5.712 1.062 19.994 0.5312 -0.0285 -0.0466 +19623TIP3 H113492 5.757 0.988 19.953 2.5471 0.4181 1.2290 +19623TIP3 H213493 5.740 1.138 19.943 -0.9299 -0.0011 -0.8734 +19624TIP3 OH213494 0.845 1.071 20.721 -0.1583 0.5584 -0.3101 +19624TIP3 H113495 0.823 1.000 20.782 1.3835 -0.3237 -0.7022 +19624TIP3 H213496 0.936 1.054 20.697 -0.4941 1.2788 -2.3209 +19625TIP3 OH213497 1.369 7.152 21.269 -0.0924 0.0681 -0.0642 +19625TIP3 H113498 1.337 7.068 21.304 0.9833 0.1679 1.2140 +19625TIP3 H213499 1.455 7.131 21.233 -0.3788 0.3702 -0.9296 +19626TIP3 OH213500 2.567 7.430 22.052 -0.4614 0.2360 0.0678 +19626TIP3 H113501 2.543 7.354 22.106 -0.6710 -0.2258 -0.6556 +19626TIP3 H213502 2.661 7.440 22.064 -0.0928 -1.2492 -1.1768 +19627TIP3 OH213503 5.513 4.874 2.451 0.3678 -0.0080 -0.1748 +19627TIP3 H113504 5.497 4.943 2.386 1.4945 -1.5281 -2.1575 +19627TIP3 H213505 5.597 4.837 2.426 -0.3994 -2.4109 0.5530 +19628TIP3 OH213506 4.459 8.911 20.565 -0.1303 0.2568 0.6404 +19628TIP3 H113507 4.415 8.846 20.511 0.3358 -0.6322 1.2819 +19628TIP3 H213508 4.397 8.982 20.574 -0.3401 0.2705 -0.7703 +19629TIP3 OH213509 8.063 9.478 4.119 0.2946 -1.1806 -0.0093 +19629TIP3 H113510 7.977 9.480 4.162 0.7023 1.4989 0.9088 +19629TIP3 H213511 8.044 9.458 4.028 -1.7986 2.2524 -0.5371 +19630TIP3 OH213512 1.349 8.719 1.032 -0.1931 0.4025 -0.2960 +19630TIP3 H113513 1.293 8.643 1.017 0.1560 0.3197 -1.3062 +19630TIP3 H213514 1.426 8.684 1.077 -0.7613 0.4532 0.7480 +19631TIP3 OH213515 5.726 9.921 2.607 0.0913 0.4429 0.3636 +19631TIP3 H113516 5.808 9.968 2.593 0.7475 -0.4495 1.1060 +19631TIP3 H213517 5.747 9.830 2.585 0.0969 -0.3255 3.2110 +19632TIP3 OH213518 3.103 4.062 2.279 0.2692 -0.6648 0.7174 +19632TIP3 H113519 3.025 4.074 2.334 0.3416 1.4483 0.4536 +19632TIP3 H213520 3.084 3.984 2.227 -1.1116 -0.9357 1.5744 +19633TIP3 OH213521 3.405 1.960 20.758 -0.2451 -0.4306 0.6206 +19633TIP3 H113522 3.496 1.982 20.778 0.1011 -0.7107 -0.5772 +19633TIP3 H213523 3.407 1.932 20.666 -1.5658 -0.2859 0.5359 +19634TIP3 OH213524 2.712 8.959 21.420 -0.1591 0.0229 0.3208 +19634TIP3 H113525 2.680 8.870 21.409 1.6642 -1.0543 2.7636 +19634TIP3 H213526 2.675 9.007 21.346 -0.5250 -2.9049 -1.5816 +19635TIP3 OH213527 8.793 0.926 20.003 0.3160 -0.6212 -0.2267 +19635TIP3 H113528 8.720 0.987 19.994 0.6906 -0.4154 -2.1893 +19635TIP3 H213529 8.850 0.944 19.929 1.0743 -2.5266 -0.1772 +19636TIP3 OH213530 5.292 7.914 22.353 -0.1391 0.2452 0.1924 +19636TIP3 H113531 5.230 7.858 22.400 0.6770 -0.5156 0.4097 +19636TIP3 H213532 5.239 7.982 22.313 -0.7534 2.1530 3.8186 +19637TIP3 OH213533 5.630 9.971 1.099 0.0377 0.3708 0.3048 +19637TIP3 H113534 5.589 10.024 1.030 0.0858 1.2195 0.9069 +19637TIP3 H213535 5.612 10.020 1.180 3.3241 1.5018 0.4861 +19638TIP3 OH213536 9.784 2.097 0.562 0.4792 -0.0969 0.8607 +19638TIP3 H113537 9.871 2.095 0.602 0.8336 1.8318 0.3206 +19638TIP3 H213538 9.801 2.122 0.471 -0.7261 2.6973 1.3080 +19639TIP3 OH213539 7.252 2.282 2.094 -0.4358 -0.3918 -0.5551 +19639TIP3 H113540 7.199 2.299 2.172 -0.8356 -3.5580 -0.0210 +19639TIP3 H213541 7.242 2.188 2.078 -0.0870 0.0465 -4.2407 +19640TIP3 OH213542 8.183 2.421 0.860 -0.2889 0.0372 -0.1615 +19640TIP3 H113543 8.111 2.368 0.825 0.0242 -0.4002 -0.1515 +19640TIP3 H213544 8.248 2.422 0.789 -0.9491 1.7534 -0.8053 +19641TIP3 OH213545 6.518 10.578 1.667 -0.5649 0.0204 -0.2684 +19641TIP3 H113546 6.447 10.560 1.729 0.1936 0.9186 0.8780 +19641TIP3 H213547 6.596 10.539 1.707 0.0881 1.3002 -0.2411 +19642TIP3 OH213548 3.578 10.515 19.326 -0.1708 -0.0920 0.1160 +19642TIP3 H113549 3.557 10.426 19.297 -1.1205 0.0697 0.2602 +19642TIP3 H213550 3.530 10.572 19.264 -1.5326 0.2668 1.4428 +19643TIP3 OH213551 8.031 4.975 2.911 -0.0457 0.0727 -0.0599 +19643TIP3 H113552 7.995 4.975 3.000 1.3458 0.4814 0.5203 +19643TIP3 H213553 8.125 4.982 2.922 0.2871 -1.2995 -1.5365 +19644TIP3 OH213554 4.335 6.869 3.332 -0.2637 -0.1925 0.0636 +19644TIP3 H113555 4.381 6.912 3.260 -0.0168 2.7767 1.8201 +19644TIP3 H213556 4.404 6.822 3.380 0.5186 1.7981 1.0009 +19645TIP3 OH213557 0.313 0.031 21.752 -0.3733 -0.0060 0.0847 +19645TIP3 H113558 0.401 -0.004 21.767 -0.2838 0.4503 0.6326 +19645TIP3 H213559 0.298 0.016 21.658 1.0622 1.6839 -0.4697 +19646TIP3 OH213560 10.974 4.488 19.196 0.4805 0.0791 0.1181 +19646TIP3 H113561 10.981 4.559 19.260 -0.7783 0.5419 -0.2253 +19646TIP3 H213562 10.949 4.532 19.114 0.9599 -0.6272 -0.4196 +19647TIP3 OH213563 1.633 5.081 21.787 0.3378 -0.5891 -0.0390 +19647TIP3 H113564 1.694 5.144 21.825 0.9450 -1.3199 0.2442 +19647TIP3 H213565 1.620 5.110 21.697 -0.8599 0.9839 0.6061 +19648TIP3 OH213566 6.844 0.808 22.393 0.1890 -0.3958 -0.2022 +19648TIP3 H113567 6.803 0.789 22.478 -0.1226 0.2152 -0.2136 +19648TIP3 H213568 6.918 0.748 22.389 0.9796 0.4347 1.0806 +19649TIP3 OH213569 4.215 3.765 2.965 -0.1557 0.1065 0.0135 +19649TIP3 H113570 4.304 3.772 3.000 0.1004 0.9766 -0.7535 +19649TIP3 H213571 4.167 3.835 3.008 -0.0519 0.6452 -0.7254 +19650TIP3 OH213572 3.070 7.133 21.885 0.1157 -0.0006 -0.2022 +19650TIP3 H113573 3.143 7.195 21.885 -0.4487 0.6764 -0.5961 +19650TIP3 H213574 3.077 7.089 21.800 0.6866 -0.6909 0.1933 +19651TIP3 OH213575 11.569 5.018 19.506 -0.2496 0.4275 -0.2665 +19651TIP3 H113576 11.601 4.971 19.429 -0.7214 -0.0194 -0.1963 +19651TIP3 H213577 11.482 5.049 19.482 -0.5976 -0.1268 0.2391 +19652TIP3 OH213578 5.813 1.089 1.702 0.3265 0.2197 0.0213 +19652TIP3 H113579 5.831 1.063 1.612 0.7397 0.5333 0.0092 +19652TIP3 H213580 5.813 1.007 1.751 -2.4682 -0.2744 -0.6516 +19653TIP3 OH213581 8.940 5.694 21.196 0.2281 0.3305 -0.7036 +19653TIP3 H113582 9.014 5.752 21.212 0.6959 -0.2606 -0.6914 +19653TIP3 H213583 8.976 5.605 21.203 -0.5923 0.0223 -0.1353 +19654TIP3 OH213584 4.507 1.750 2.278 -0.0328 -0.2156 -0.1036 +19654TIP3 H113585 4.482 1.842 2.272 0.5419 0.0020 0.7205 +19654TIP3 H213586 4.601 1.751 2.292 0.0627 -0.9511 -0.6128 +19655TIP3 OH213587 9.288 10.591 18.750 0.0666 -0.2466 0.3263 +19655TIP3 H113588 9.265 10.646 18.825 1.1322 -0.5574 0.9026 +19655TIP3 H213589 9.207 10.584 18.700 0.0653 2.4653 -0.1951 +19656TIP3 OH213590 1.047 7.971 1.446 -0.4499 -1.0195 0.1777 +19656TIP3 H113591 1.010 7.929 1.524 -0.1779 -0.2744 0.7245 +19656TIP3 H213592 1.142 7.957 1.455 -0.4466 -1.2824 -0.2345 +19657TIP3 OH213593 1.828 9.941 20.235 -0.5581 -0.4415 0.3643 +19657TIP3 H113594 1.773 9.921 20.158 0.4927 -1.6874 -0.1079 +19657TIP3 H213595 1.819 9.863 20.291 2.5313 -1.8313 -0.8450 +19658TIP3 OH213596 7.241 1.384 21.323 -0.1389 0.7753 0.2776 +19658TIP3 H113597 7.195 1.370 21.406 -0.8057 0.4033 -0.1444 +19658TIP3 H213598 7.175 1.424 21.266 -0.0270 0.0042 -0.4153 +19659TIP3 OH213599 1.334 9.176 19.985 0.0461 -0.7380 -0.1012 +19659TIP3 H113600 1.297 9.167 20.073 0.2014 -1.3155 -0.0932 +19659TIP3 H213601 1.265 9.145 19.927 -0.7645 1.2984 -0.3360 +19660TIP3 OH213602 0.695 5.893 21.223 0.6241 0.3907 0.0663 +19660TIP3 H113603 0.696 5.929 21.311 -0.2274 0.9700 -0.1491 +19660TIP3 H213604 0.681 5.799 21.234 0.3973 0.4816 0.5330 +19661TIP3 OH213605 7.717 6.118 22.456 -0.1566 0.5127 -0.2111 +19661TIP3 H113606 7.793 6.135 22.400 0.7248 -1.3566 0.3464 +19661TIP3 H213607 7.658 6.190 22.437 0.2814 0.2195 -3.2380 +19662TIP3 OH213608 10.356 1.551 20.974 -0.0360 -0.1825 -0.0079 +19662TIP3 H113609 10.262 1.535 20.979 0.0335 -0.7700 -0.4837 +19662TIP3 H213610 10.366 1.645 20.993 -0.6195 -0.3207 1.0317 +19663TIP3 OH213611 0.172 7.547 2.316 -0.0294 -0.7252 1.0489 +19663TIP3 H113612 0.252 7.511 2.277 0.0087 -1.0468 1.4187 +19663TIP3 H213613 0.160 7.632 2.272 -1.6044 -2.2946 -1.8407 +19664TIP3 OH213614 9.842 7.557 19.357 -0.7868 0.2907 -0.3078 +19664TIP3 H113615 9.806 7.513 19.435 -2.1399 -1.1041 -1.6554 +19664TIP3 H213616 9.903 7.493 19.320 -0.1914 0.9256 -0.4375 +19665TIP3 OH213617 10.419 7.707 2.393 0.3142 -0.3039 -0.2693 +19665TIP3 H113618 10.332 7.736 2.420 0.9439 1.4573 0.0017 +19665TIP3 H213619 10.450 7.775 2.333 1.4805 -0.9327 -0.4311 +19666TIP3 OH213620 3.616 4.971 0.029 0.3064 0.1392 -0.0429 +19666TIP3 H113621 3.550 4.952 0.095 -0.4493 -0.9995 -1.0769 +19666TIP3 H213622 3.638 5.063 0.042 -2.0754 0.7810 -0.1716 +19667TIP3 OH213623 2.942 1.059 21.764 0.1477 0.0126 0.1504 +19667TIP3 H113624 2.913 1.069 21.855 1.9510 -1.1344 0.9004 +19667TIP3 H213625 2.873 1.101 21.712 -2.7868 -2.2899 1.8076 +19668TIP3 OH213626 0.960 2.321 0.395 -0.1766 -0.5409 -0.4543 +19668TIP3 H113627 0.869 2.304 0.371 -1.1235 0.3766 2.1588 +19668TIP3 H213628 0.991 2.239 0.433 0.2818 -0.9979 -1.7626 +19669TIP3 OH213629 9.185 10.694 1.063 -0.1527 -0.3359 0.5735 +19669TIP3 H113630 9.252 10.654 1.007 0.4324 1.1966 0.1261 +19669TIP3 H213631 9.147 10.762 1.008 -1.0830 -0.2334 1.3349 +19670TIP3 OH213632 6.282 0.877 21.504 0.2746 -0.1574 -0.2057 +19670TIP3 H113633 6.375 0.881 21.523 0.4063 1.3980 -1.0438 +19670TIP3 H213634 6.240 0.887 21.590 0.8487 -1.2925 0.2335 +19671TIP3 OH213635 2.729 7.750 21.761 0.3473 -0.1328 -0.5172 +19671TIP3 H113636 2.717 7.726 21.669 0.7862 -2.1412 -0.0944 +19671TIP3 H213637 2.655 7.710 21.806 0.4372 0.3689 0.0923 +19672TIP3 OH213638 9.235 3.098 3.327 -0.0718 0.1465 -0.5470 +19672TIP3 H113639 9.190 3.017 3.302 -1.4462 0.8938 -0.6199 +19672TIP3 H213640 9.254 3.141 3.244 0.0350 0.2264 -0.4812 +19673TIP3 OH213641 2.303 6.313 21.442 0.7669 -0.4066 -0.2771 +19673TIP3 H113642 2.256 6.314 21.525 1.5027 -1.3074 0.1762 +19673TIP3 H213643 2.237 6.335 21.376 0.2134 0.4940 0.5516 +19674TIP3 OH213644 8.710 0.193 18.901 -0.0918 0.2072 0.0371 +19674TIP3 H113645 8.772 0.179 18.974 0.8041 0.6750 -0.6110 +19674TIP3 H213646 8.650 0.119 18.906 -0.1816 0.3411 1.3807 +19675TIP3 OH213647 6.413 10.969 0.070 0.1997 0.2715 -0.5217 +19675TIP3 H113648 6.339 11.027 0.089 0.1943 -0.6402 2.8106 +19675TIP3 H213649 6.373 10.884 0.052 0.4103 -0.0136 0.3683 +19676TIP3 OH213650 4.954 10.013 2.754 0.0089 0.4686 0.4644 +19676TIP3 H113651 4.992 9.930 2.725 -1.1704 -0.3559 1.1694 +19676TIP3 H213652 4.917 10.052 2.675 2.4609 1.4183 -0.2923 +19677TIP3 OH213653 3.886 10.774 2.914 -0.0035 0.3232 -0.3392 +19677TIP3 H113654 3.896 10.712 2.986 -1.1759 1.8378 1.2320 +19677TIP3 H213655 3.791 10.785 2.906 0.1129 0.1920 -2.1403 +19678TIP3 OH213656 0.815 9.570 0.238 -0.0089 -0.6860 -0.3910 +19678TIP3 H113657 0.803 9.566 0.333 -0.1854 -1.1450 -0.4315 +19678TIP3 H213658 0.727 9.585 0.203 0.0426 -0.6115 -0.4897 +19679TIP3 OH213659 0.751 9.713 21.066 -0.0868 -0.7486 -0.3867 +19679TIP3 H113660 0.832 9.708 21.116 1.7773 0.9431 -3.0212 +19679TIP3 H213661 0.751 9.633 21.013 0.1787 -0.4618 -0.8211 +19680TIP3 OH213662 1.160 1.013 0.763 -0.2595 0.2508 -0.2127 +19680TIP3 H113663 1.189 0.939 0.709 -2.4802 -0.9644 0.1651 +19680TIP3 H213664 1.181 0.987 0.853 -0.2900 0.4481 -0.1483 +19681TIP3 OH213665 11.539 9.706 2.495 -0.0744 0.8770 0.3700 +19681TIP3 H113666 11.532 9.669 2.407 0.7322 0.0267 0.6470 +19681TIP3 H213667 11.456 9.683 2.537 0.3332 -0.5170 0.4751 +19682TIP3 OH213668 1.969 7.077 20.078 0.1584 -0.4788 1.0582 +19682TIP3 H113669 2.037 7.122 20.028 -1.8181 1.9146 0.2971 +19682TIP3 H213670 1.944 7.141 20.145 -1.8548 -0.9513 0.8041 +19683TIP3 OH213671 8.360 3.160 1.870 -0.8462 0.7339 -0.2839 +19683TIP3 H113672 8.420 3.087 1.883 -1.3621 0.2142 -0.7414 +19683TIP3 H213673 8.276 3.129 1.905 -1.0405 1.1573 -0.3624 +19684TIP3 OH213674 7.370 6.858 3.330 -0.2037 0.1769 -0.0199 +19684TIP3 H113675 7.292 6.841 3.384 -0.0784 -1.3166 -0.2732 +19684TIP3 H213676 7.442 6.818 3.379 0.3928 1.3823 0.1151 +19685TIP3 OH213677 10.191 4.432 20.119 -0.9388 -0.4743 0.0488 +19685TIP3 H113678 10.214 4.357 20.174 -1.9016 -1.5376 -0.9493 +19685TIP3 H213679 10.131 4.484 20.173 -0.8906 -0.8374 0.4589 +19686TIP3 OH213680 2.991 6.099 2.106 -0.2971 0.2946 0.5243 +19686TIP3 H113681 2.948 6.161 2.165 -0.5447 0.2784 0.3617 +19686TIP3 H213682 2.999 6.146 2.024 0.6790 0.5643 0.7638 +19687TIP3 OH213683 4.678 2.297 4.145 -0.0456 -0.4520 -0.0067 +19687TIP3 H113684 4.656 2.245 4.222 -1.3568 -1.3984 -0.9852 +19687TIP3 H213685 4.612 2.274 4.080 -0.3932 2.0546 -0.6742 +19688TIP3 OH213686 2.303 10.757 18.975 -0.1928 0.1447 0.1081 +19688TIP3 H113687 2.275 10.756 18.884 -0.5368 2.8846 0.1082 +19688TIP3 H213688 2.277 10.672 19.010 -0.0901 -0.9415 -2.3127 +19689TIP3 OH213689 7.521 4.795 3.284 0.1496 0.0114 0.2353 +19689TIP3 H113690 7.578 4.797 3.208 0.9217 -1.2196 0.7615 +19689TIP3 H213691 7.554 4.865 3.341 -0.2569 0.7456 -0.4017 +19690TIP3 OH213692 2.496 10.184 1.524 0.2089 0.3086 0.2045 +19690TIP3 H113693 2.536 10.240 1.590 -0.8491 -0.2802 1.3826 +19690TIP3 H213694 2.506 10.095 1.558 -0.4164 0.0028 -0.3833 +19691TIP3 OH213695 10.754 8.835 19.649 0.2194 0.0735 -0.2754 +19691TIP3 H113696 10.696 8.760 19.636 1.7198 -0.9892 -1.3050 +19691TIP3 H213697 10.839 8.805 19.616 1.2568 1.7030 0.7501 +19692TIP3 OH213698 7.797 7.283 20.639 -0.1733 0.1688 0.4350 +19692TIP3 H113699 7.847 7.365 20.646 1.8794 -0.9702 -0.1309 +19692TIP3 H213700 7.747 7.278 20.721 1.0807 1.1059 1.2950 +19693TIP3 OH213701 11.261 1.442 3.503 -0.0127 -0.2093 0.2040 +19693TIP3 H113702 11.189 1.478 3.554 1.9316 -0.3408 3.2688 +19693TIP3 H213703 11.251 1.347 3.510 0.1255 -0.2315 0.1164 +19694TIP3 OH213704 11.380 4.333 0.131 0.3323 0.3240 0.5668 +19694TIP3 H113705 11.290 4.313 0.105 0.3334 0.8337 0.1425 +19694TIP3 H213706 11.421 4.367 0.052 1.3877 -1.4028 0.3113 +19695TIP3 OH213707 4.156 6.613 19.966 0.5592 -0.2863 0.2959 +19695TIP3 H113708 4.107 6.542 19.924 1.6529 -0.3675 -0.8845 +19695TIP3 H213709 4.122 6.693 19.925 0.6183 -0.2600 0.2982 +19696TIP3 OH213710 0.457 1.802 22.458 -1.2427 -0.3254 -0.4830 +19696TIP3 H113711 0.391 1.744 22.496 -1.1619 -0.6152 -0.7806 +19696TIP3 H213712 0.408 1.863 22.404 -1.2641 -0.6035 -0.7844 +19697TIP3 OH213713 4.993 1.077 20.554 0.1399 -0.1342 0.6005 +19697TIP3 H113714 4.946 1.036 20.482 0.1243 -0.5502 0.8439 +19697TIP3 H213715 5.085 1.076 20.527 -0.0525 1.2708 -0.1647 +19698TIP3 OH213716 5.923 10.332 3.012 -0.3921 -0.3755 0.1103 +19698TIP3 H113717 6.005 10.291 2.984 -0.6957 -0.5423 -0.5470 +19698TIP3 H213718 5.936 10.349 3.105 -0.3402 -2.1830 0.4691 +19699TIP3 OH213719 7.115 7.681 22.128 0.4367 0.1745 -0.0154 +19699TIP3 H113720 7.170 7.609 22.097 0.7662 0.5019 -0.1976 +19699TIP3 H213721 7.106 7.666 22.222 0.8098 0.1019 0.0095 +19700TIP3 OH213722 1.975 8.028 0.953 0.0858 0.3385 -0.3970 +19700TIP3 H113723 2.024 8.108 0.929 -0.4242 0.8332 0.1797 +19700TIP3 H213724 1.931 8.002 0.872 -0.3939 1.1151 -0.4006 +19701TIP3 OH213725 1.563 6.270 22.490 0.3695 -0.0553 0.3348 +19701TIP3 H113726 1.583 6.301 22.578 0.5414 0.7196 0.0312 +19701TIP3 H213727 1.649 6.255 22.450 0.3225 0.8693 -0.1373 +19702TIP3 OH213728 4.557 3.737 1.936 -0.0945 0.0864 -0.4342 +19702TIP3 H113729 4.470 3.721 1.971 -0.0816 -1.4376 -1.0294 +19702TIP3 H213730 4.599 3.651 1.935 2.0309 1.0066 1.3760 +19703TIP3 OH213731 6.939 6.692 1.311 -0.0479 -0.4910 -0.3420 +19703TIP3 H113732 6.951 6.598 1.324 -1.9277 -1.0722 -2.3260 +19703TIP3 H213733 7.003 6.716 1.244 -0.7409 -0.7687 -1.1255 +19704TIP3 OH213734 11.167 7.286 0.750 -0.1676 0.5073 -0.4219 +19704TIP3 H113735 11.161 7.381 0.748 3.4533 0.8444 -2.2334 +19704TIP3 H213736 11.251 7.267 0.791 -1.5996 -2.1044 1.6960 +19705TIP3 OH213737 8.903 9.400 2.576 0.2912 -0.0844 0.2833 +19705TIP3 H113738 8.826 9.349 2.552 -0.6649 0.5307 1.8558 +19705TIP3 H213739 8.949 9.346 2.640 1.3997 -0.6036 -0.9112 +19706TIP3 OH213740 8.788 6.047 2.273 0.2496 0.0106 -0.1570 +19706TIP3 H113741 8.825 6.069 2.358 -0.7840 -0.8523 0.5396 +19706TIP3 H213742 8.699 6.081 2.276 0.0915 -0.3326 -0.7665 +19707TIP3 OH213743 7.463 9.500 0.590 -0.5230 1.0503 0.5311 +19707TIP3 H113744 7.454 9.522 0.497 0.1578 0.5480 0.3408 +19707TIP3 H213745 7.507 9.575 0.628 -2.4058 2.0790 0.8289 +19708TIP3 OH213746 1.020 7.199 1.387 0.1290 -0.1089 0.3490 +19708TIP3 H113747 0.979 7.254 1.320 0.2331 0.4817 0.7655 +19708TIP3 H213748 0.951 7.186 1.452 0.1470 -0.3647 0.3196 +19709TIP3 OH213749 3.976 0.931 1.773 0.3119 -0.1464 0.4423 +19709TIP3 H113750 3.992 1.026 1.778 2.1832 -0.4541 1.1802 +19709TIP3 H213751 4.035 0.902 1.703 -1.7246 -0.5281 -1.2045 +19710TIP3 OH213752 7.923 8.630 0.291 0.0831 -0.2288 0.4148 +19710TIP3 H113753 7.847 8.641 0.233 -0.1792 -1.5281 0.4987 +19710TIP3 H213754 7.916 8.541 0.324 0.5506 0.2939 2.0127 +19711TIP3 OH213755 4.664 7.038 22.228 -0.8897 -0.3542 0.1268 +19711TIP3 H113756 4.614 7.059 22.149 -1.2153 -1.6056 -0.0323 +19711TIP3 H213757 4.699 6.950 22.211 -1.2284 -0.7703 1.4852 +19712TIP3 OH213758 2.697 2.673 19.568 -0.3775 0.0778 0.6615 +19712TIP3 H113759 2.742 2.732 19.628 0.4081 0.6544 -0.4407 +19712TIP3 H213760 2.628 2.726 19.529 -1.3509 -0.5028 1.5762 +19713TIP3 OH213761 5.226 8.134 21.559 0.2826 0.8397 0.0237 +19713TIP3 H113762 5.253 8.093 21.477 1.7847 1.2323 0.2790 +19713TIP3 H213763 5.132 8.146 21.551 0.5055 1.5852 -1.9659 +19714TIP3 OH213764 0.442 5.327 19.396 0.3739 0.6335 0.1080 +19714TIP3 H113765 0.436 5.407 19.343 -0.8398 1.1199 0.9541 +19714TIP3 H213766 0.373 5.335 19.461 1.8037 0.0277 1.7714 +19715TIP3 OH213767 4.621 0.897 20.523 -0.1336 -0.6450 0.0837 +19715TIP3 H113768 4.600 0.942 20.441 1.5829 0.1637 0.0526 +19715TIP3 H213769 4.667 0.818 20.496 -2.2661 -1.9970 0.1863 +19716TIP3 OH213770 5.943 2.733 1.111 0.2315 0.7510 -0.3194 +19716TIP3 H113771 5.885 2.765 1.180 -0.3261 -4.2580 1.9694 +19716TIP3 H213772 6.031 2.758 1.141 -0.2041 1.0009 0.8293 +19717TIP3 OH213773 7.806 1.497 20.420 0.2153 -0.0556 0.5776 +19717TIP3 H113774 7.893 1.529 20.398 -1.2250 2.5642 -2.2402 +19717TIP3 H213775 7.795 1.418 20.368 0.3087 0.6865 -0.6135 +19718TIP3 OH213776 5.859 9.695 19.415 -0.5853 -0.3405 -0.3595 +19718TIP3 H113777 5.931 9.668 19.358 -0.3505 -0.9383 0.2114 +19718TIP3 H213778 5.900 9.751 19.482 -0.8460 0.2898 -0.7135 +19719TIP3 OH213779 2.210 2.438 20.737 -0.2346 0.4015 -0.0115 +19719TIP3 H113780 2.151 2.443 20.812 0.8092 -2.7826 1.1827 +19719TIP3 H213781 2.298 2.437 20.775 0.4092 0.4021 -1.4258 +19720TIP3 OH213782 5.325 8.424 1.471 0.3622 0.5326 0.2614 +19720TIP3 H113783 5.268 8.457 1.402 1.2016 -0.1392 -0.8048 +19720TIP3 H213784 5.374 8.353 1.429 0.9984 0.1959 1.5206 +19721TIP3 OH213785 10.586 10.409 21.963 -0.1819 0.1793 -0.6350 +19721TIP3 H113786 10.514 10.421 22.024 0.5066 -0.5154 0.3463 +19721TIP3 H213787 10.575 10.479 21.899 -1.5474 0.2618 -0.3422 +19722TIP3 OH213788 4.539 1.757 18.753 0.2245 -0.0173 0.4822 +19722TIP3 H113789 4.542 1.667 18.720 0.9011 -0.1727 0.9451 +19722TIP3 H213790 4.457 1.792 18.718 0.5926 -0.3839 -0.8152 +19723TIP3 OH213791 0.796 2.307 19.237 0.0290 -0.6475 -0.0860 +19723TIP3 H113792 0.857 2.366 19.193 0.6820 -1.9718 -1.0299 +19723TIP3 H213793 0.805 2.327 19.330 0.3450 0.6164 -0.3812 +19724TIP3 OH213794 0.116 7.739 2.682 0.2308 0.0092 0.1648 +19724TIP3 H113795 0.210 7.725 2.668 0.7443 2.2434 1.0122 +19724TIP3 H213796 0.101 7.830 2.657 -1.9576 -0.5798 -0.9580 +19725TIP3 OH213797 2.850 9.275 21.994 -0.5746 -0.0647 -0.2919 +19725TIP3 H113798 2.822 9.361 22.027 -4.2484 -1.2024 0.0577 +19725TIP3 H213799 2.945 9.280 21.992 -0.5757 3.6138 0.7605 +19726TIP3 OH213800 7.233 3.934 0.530 -0.4332 -0.2809 0.5407 +19726TIP3 H113801 7.260 4.009 0.476 -0.5414 -0.8809 -0.3679 +19726TIP3 H213802 7.314 3.905 0.572 -0.2562 -0.0970 0.3342 +19727TIP3 OH213803 2.911 0.545 2.278 0.3847 -0.3530 0.4282 +19727TIP3 H113804 3.000 0.516 2.259 0.4724 0.1368 0.0548 +19727TIP3 H213805 2.880 0.583 2.195 1.1182 2.7175 1.4417 +19728TIP3 OH213806 1.600 3.369 20.089 -0.4216 0.3302 -0.5525 +19728TIP3 H113807 1.660 3.348 20.018 -1.1191 0.1362 -1.1026 +19728TIP3 H213808 1.514 3.344 20.056 -0.9145 1.3445 -0.0865 +19729TIP3 OH213809 1.592 10.905 2.365 0.3778 0.1139 0.1345 +19729TIP3 H113810 1.542 10.916 2.285 1.7025 0.1680 -0.7171 +19729TIP3 H213811 1.590 10.811 2.383 0.2219 0.0835 -0.0467 +19730TIP3 OH213812 4.529 6.148 20.923 0.2591 -0.5929 0.0723 +19730TIP3 H113813 4.588 6.185 20.988 0.1361 0.4460 -0.3790 +19730TIP3 H213814 4.445 6.142 20.967 0.3615 -0.6492 0.2576 +19731TIP3 OH213815 1.841 0.834 3.557 0.2335 -0.7832 -0.5440 +19731TIP3 H113816 1.830 0.739 3.557 -1.9566 -0.5864 -0.6201 +19731TIP3 H213817 1.807 0.863 3.473 -0.3928 0.1688 0.0117 +19732TIP3 OH213818 5.713 6.309 20.654 -0.2228 0.1043 0.2324 +19732TIP3 H113819 5.647 6.240 20.645 -0.8616 0.7647 -0.2340 +19732TIP3 H213820 5.663 6.388 20.676 0.3698 0.6624 -0.3646 +19733TIP3 OH213821 0.216 3.697 21.630 -0.0837 0.2782 -0.1825 +19733TIP3 H113822 0.228 3.695 21.535 -1.3347 -0.6718 -0.3383 +19733TIP3 H213823 0.144 3.759 21.643 -0.0614 0.2361 0.1319 +19734TIP3 OH213824 0.455 1.421 21.850 -1.2762 0.3453 0.8998 +19734TIP3 H113825 0.384 1.456 21.796 -1.6145 -0.8728 0.5242 +19734TIP3 H213826 0.412 1.359 21.909 -0.5068 -0.6039 0.4867 +19735TIP3 OH213827 1.920 9.175 19.313 0.2931 0.6959 0.6811 +19735TIP3 H113828 1.969 9.247 19.352 1.3947 1.1751 -1.4236 +19735TIP3 H213829 1.908 9.113 19.385 0.7182 2.2430 2.1667 +19736TIP3 OH213830 4.636 5.520 21.264 0.6456 -0.4132 0.3096 +19736TIP3 H113831 4.561 5.571 21.233 0.3539 -1.3525 -0.5710 +19736TIP3 H213832 4.679 5.488 21.185 0.8183 -1.5474 0.8336 +19737TIP3 OH213833 3.239 8.895 19.647 -0.0048 0.2329 -0.0693 +19737TIP3 H113834 3.153 8.924 19.678 0.0439 -0.5952 0.8881 +19737TIP3 H213835 3.292 8.887 19.726 0.6653 -0.2406 -0.5519 +19738TIP3 OH213836 0.552 7.965 1.881 0.7424 0.5164 0.4423 +19738TIP3 H113837 0.609 8.001 1.949 0.5011 -0.6382 1.2954 +19738TIP3 H213838 0.532 7.876 1.911 -0.9838 0.6637 -0.1474 +19739TIP3 OH213839 5.687 3.936 19.152 0.1518 -0.2217 0.1733 +19739TIP3 H113840 5.676 3.853 19.197 -0.0303 -0.2056 0.1608 +19739TIP3 H213841 5.600 3.956 19.117 0.5518 -0.8039 -1.1890 +19740TIP3 OH213842 4.116 2.229 0.335 0.7170 0.0643 0.0161 +19740TIP3 H113843 4.052 2.170 0.295 0.1249 1.1610 -0.6856 +19740TIP3 H213844 4.137 2.187 0.419 -1.5207 0.0487 0.6357 +19741TIP3 OH213845 4.581 5.502 1.872 -0.0683 -0.1322 -0.0897 +19741TIP3 H113846 4.625 5.587 1.859 0.0745 0.0510 1.4446 +19741TIP3 H213847 4.593 5.457 1.788 -0.4478 1.4801 -1.0778 +19742TIP3 OH213848 2.676 0.701 0.794 -0.3993 -0.8437 0.3092 +19742TIP3 H113849 2.624 0.753 0.856 -2.3151 -0.5821 -1.3935 +19742TIP3 H213850 2.640 0.724 0.708 0.7081 -2.7714 -0.7364 +19743TIP3 OH213851 6.140 7.079 22.499 -0.3999 0.2671 -0.4963 +19743TIP3 H113852 6.167 6.991 22.472 -0.3471 -0.0702 0.6093 +19743TIP3 H213853 6.093 7.113 22.423 1.3482 0.0951 -1.7194 +19744TIP3 OH213854 8.668 8.859 2.606 0.0328 -0.1081 -0.4375 +19744TIP3 H113855 8.653 8.856 2.701 -1.0513 1.7101 -0.5001 +19744TIP3 H213856 8.621 8.783 2.572 -0.8598 0.0685 0.3582 +19745TIP3 OH213857 1.939 3.003 22.485 -0.0498 0.2212 0.3271 +19745TIP3 H113858 1.937 2.911 22.458 0.2151 0.3127 -0.0161 +19745TIP3 H213859 1.936 3.001 22.580 -0.3791 -0.1338 0.3085 +19746TIP3 OH213860 9.893 6.429 19.485 0.1998 -0.0221 0.1194 +19746TIP3 H113861 9.915 6.499 19.424 -3.4167 1.0242 -0.2053 +19746TIP3 H213862 9.859 6.359 19.430 3.2591 -1.9740 0.4944 +19747TIP3 OH213863 8.161 1.418 18.626 -0.4569 0.2916 -0.0115 +19747TIP3 H113864 8.213 1.378 18.557 -1.3851 -0.6556 -0.1903 +19747TIP3 H213865 8.078 1.441 18.584 -0.7622 0.3630 0.6140 +19748TIP3 OH213866 3.725 5.976 21.449 -0.1257 0.2325 -0.8340 +19748TIP3 H113867 3.772 5.960 21.532 -0.4878 0.9764 -0.4856 +19748TIP3 H213868 3.712 6.070 21.446 -1.4481 0.0574 -1.0217 +19749TIP3 OH213869 3.515 3.037 1.814 0.0139 0.2115 0.4826 +19749TIP3 H113870 3.544 2.945 1.814 1.7508 0.6322 -2.5608 +19749TIP3 H213871 3.427 3.034 1.776 -0.2616 -0.2377 1.1346 +19750TIP3 OH213872 5.284 2.099 0.963 0.4013 0.1478 0.2520 +19750TIP3 H113873 5.276 2.043 0.886 0.0718 0.2129 0.2366 +19750TIP3 H213874 5.354 2.161 0.940 0.6936 -0.1901 0.2294 +19751TIP3 OH213875 6.577 5.879 1.305 -0.0334 0.2696 -0.1656 +19751TIP3 H113876 6.641 5.820 1.346 -1.0839 0.2663 1.6058 +19751TIP3 H213877 6.586 5.864 1.211 1.0138 -1.3439 0.1583 +19752TIP3 OH213878 7.638 1.609 0.348 0.4110 0.0153 0.2190 +19752TIP3 H113879 7.691 1.548 0.296 -1.3446 -1.4088 -0.0286 +19752TIP3 H213880 7.549 1.595 0.316 -0.4219 0.7194 2.0911 +19753TIP3 OH213881 1.937 3.630 22.338 -0.3459 0.3715 0.0911 +19753TIP3 H113882 2.021 3.608 22.298 -0.9616 -2.0205 -0.0178 +19753TIP3 H213883 1.879 3.646 22.264 -0.3198 0.7034 0.1409 +19754TIP3 OH213884 3.793 7.053 4.131 -0.1114 -0.6831 0.1608 +19754TIP3 H113885 3.858 7.083 4.067 0.2975 0.7228 1.1763 +19754TIP3 H213886 3.709 7.066 4.088 0.2068 -0.8818 -0.5280 +19755TIP3 OH213887 7.907 8.265 2.362 -0.3950 -0.0394 -0.4077 +19755TIP3 H113888 7.897 8.323 2.287 1.0934 0.5557 -0.1877 +19755TIP3 H213889 7.918 8.178 2.324 -1.2046 0.0237 -0.7992 +19756TIP3 OH213890 2.531 4.177 2.190 0.4522 0.0676 -0.0593 +19756TIP3 H113891 2.601 4.233 2.157 -0.1925 0.9088 -0.0395 +19756TIP3 H213892 2.464 4.180 2.122 0.3591 -0.5955 -0.0039 +19757TIP3 OH213893 7.850 11.240 1.841 0.0295 0.7973 -0.3956 +19757TIP3 H113894 7.766 11.193 1.849 -0.2895 1.4101 -0.0671 +19757TIP3 H213895 7.873 11.262 1.931 1.6119 -1.1582 -0.2431 +19758TIP3 OH213896 10.998 6.406 2.848 -0.0521 -0.4191 -0.3843 +19758TIP3 H113897 11.053 6.449 2.913 0.3528 -0.8139 -0.4597 +19758TIP3 H213898 10.981 6.474 2.783 0.5895 -0.3675 -0.5091 +19759TIP3 OH213899 2.801 4.426 1.055 -0.2825 0.9264 -0.4718 +19759TIP3 H113900 2.818 4.332 1.051 -2.1110 0.2825 3.1182 +19759TIP3 H213901 2.886 4.465 1.076 0.5793 0.2302 -2.3879 +19760TIP3 OH213902 6.481 9.386 1.491 -0.2638 -0.0186 0.0008 +19760TIP3 H113903 6.429 9.354 1.565 0.4509 0.2452 0.6273 +19760TIP3 H213904 6.425 9.453 1.450 -0.1665 0.7505 1.0788 +19761TIP3 OH213905 11.544 0.299 3.148 0.1985 -1.1124 -0.3475 +19761TIP3 H113906 11.570 0.376 3.098 -2.0736 0.7409 1.0393 +19761TIP3 H213907 11.490 0.248 3.088 -1.6978 0.5868 -0.2220 +19762TIP3 OH213908 0.247 6.143 0.055 0.0923 0.4198 -0.2393 +19762TIP3 H113909 0.328 6.173 0.014 -1.3407 2.1074 -2.0115 +19762TIP3 H213910 0.201 6.096 -0.015 -0.8609 0.2641 0.4763 +19763TIP3 OH213911 9.694 4.470 4.428 0.0913 -0.2959 0.6697 +19763TIP3 H113912 9.741 4.482 4.510 0.6030 1.5632 0.1420 +19763TIP3 H213913 9.761 4.475 4.360 -0.6519 0.9440 -0.0044 +19764TIP3 OH213914 5.341 5.548 0.608 0.4097 0.5434 0.1588 +19764TIP3 H113915 5.314 5.480 0.546 -1.3367 -0.4745 1.8982 +19764TIP3 H213916 5.436 5.543 0.610 0.6592 1.5087 -3.3116 +19765TIP3 OH213917 1.561 1.268 1.345 -0.0983 0.3315 -0.8859 +19765TIP3 H113918 1.564 1.312 1.260 0.6381 2.3145 0.1108 +19765TIP3 H213919 1.650 1.237 1.359 -0.1045 0.4181 -0.6439 +19766TIP3 OH213920 6.208 6.130 2.008 0.8388 -0.4358 0.0116 +19766TIP3 H113921 6.288 6.082 2.029 1.2371 0.0331 -0.3940 +19766TIP3 H213922 6.218 6.155 1.916 -0.9814 -2.6619 -0.8912 +19767TIP3 OH213923 0.156 0.448 18.765 0.0948 -0.1973 0.7340 +19767TIP3 H113924 0.063 0.449 18.740 0.1377 0.6602 0.5949 +19767TIP3 H213925 0.171 0.532 18.808 1.3152 0.6045 -1.1367 +19768TIP3 OH213926 3.765 2.151 22.208 -0.1835 0.1954 0.3377 +19768TIP3 H113927 3.785 2.064 22.243 -0.4884 0.2694 0.7023 +19768TIP3 H213928 3.674 2.166 22.233 -0.1042 0.6536 0.3540 +19769TIP3 OH213929 1.617 2.372 3.491 0.4464 0.0803 0.6419 +19769TIP3 H113930 1.668 2.303 3.448 1.2628 0.2890 1.2368 +19769TIP3 H213931 1.639 2.452 3.442 0.9820 0.2301 1.1103 +19770TIP3 OH213932 2.412 2.392 0.405 0.1378 0.0264 0.2307 +19770TIP3 H113933 2.475 2.320 0.407 0.9182 0.6778 -0.4415 +19770TIP3 H213934 2.383 2.401 0.496 -1.7043 -2.5958 0.0093 +19771TIP3 OH213935 8.418 4.004 21.687 0.4440 0.2529 -0.1844 +19771TIP3 H113936 8.419 3.923 21.738 1.4194 0.5946 0.3693 +19771TIP3 H213937 8.505 4.009 21.648 -0.1467 0.2228 -1.5495 +19772TIP3 OH213938 4.737 7.194 2.330 0.2755 -0.7178 -0.4277 +19772TIP3 H113939 4.703 7.263 2.387 1.7735 -0.8161 0.6433 +19772TIP3 H213940 4.798 7.239 2.271 -0.8779 -0.7007 -1.6421 +19773TIP3 OH213941 5.204 9.384 0.860 0.5324 0.0420 0.0054 +19773TIP3 H113942 5.169 9.322 0.923 0.6046 -0.0702 -0.0632 +19773TIP3 H213943 5.208 9.467 0.907 -1.4794 0.4843 -0.5017 +19774TIP3 OH213944 7.182 4.054 22.382 -0.2039 -0.4428 -0.1222 +19774TIP3 H113945 7.155 4.011 22.301 -0.3564 0.4841 -0.5701 +19774TIP3 H213946 7.252 4.114 22.356 -0.7205 0.3663 0.3053 +19775TIP3 OH213947 0.072 4.465 1.931 0.0275 0.1460 0.1740 +19775TIP3 H113948 0.086 4.476 1.837 -1.2830 0.2858 -0.0292 +19775TIP3 H213949 0.151 4.501 1.971 -0.2158 1.9088 -0.8135 +19776TIP3 OH213950 1.813 6.421 21.973 0.3913 -0.7770 -0.3813 +19776TIP3 H113951 1.872 6.425 21.899 0.7986 -0.3500 -0.0440 +19776TIP3 H213952 1.779 6.511 21.982 0.7666 -0.6921 0.2781 +19777TIP3 OH213953 7.901 0.879 1.389 -0.1245 0.3202 -0.1972 +19777TIP3 H113954 7.821 0.879 1.336 0.2491 1.5040 -0.8044 +19777TIP3 H213955 7.928 0.971 1.390 1.0166 -0.0124 0.3209 +19778TIP3 OH213956 1.253 0.135 0.584 0.9509 -0.2277 -0.0152 +19778TIP3 H113957 1.192 0.183 0.528 -0.5972 -2.5495 -0.4619 +19778TIP3 H213958 1.340 0.163 0.554 0.1386 1.2294 -1.1386 +19779TIP3 OH213959 4.573 4.778 20.558 0.2208 0.5807 0.0699 +19779TIP3 H113960 4.504 4.819 20.611 -1.2189 0.8607 -1.8874 +19779TIP3 H213961 4.549 4.686 20.555 0.4785 0.5115 0.1861 +19780TIP3 OH213962 1.235 8.250 21.093 -0.0623 0.3044 0.6847 +19780TIP3 H113963 1.227 8.340 21.060 -0.2331 -0.1701 -0.6307 +19780TIP3 H213964 1.162 8.203 21.054 -0.0500 -0.3874 1.4690 +19781TIP3 OH213965 7.370 1.905 1.190 -0.1935 0.3445 -0.6631 +19781TIP3 H113966 7.355 1.899 1.284 -1.1232 -4.0218 -0.8951 +19781TIP3 H213967 7.441 1.970 1.181 0.6377 0.1652 3.0861 +19782TIP3 OH213968 11.487 7.724 18.841 -0.4689 0.1092 0.2049 +19782TIP3 H113969 11.505 7.644 18.791 -0.9564 0.6926 -0.9505 +19782TIP3 H213970 11.557 7.784 18.817 -0.4862 0.2633 0.5338 +19783TIP3 OH213971 7.452 10.365 2.066 -0.0524 0.2006 0.1506 +19783TIP3 H113972 7.459 10.435 2.001 -0.2876 0.8658 0.8217 +19783TIP3 H213973 7.542 10.336 2.081 -0.1057 -1.0508 -1.5980 +19784TIP3 OH213974 0.633 2.313 0.622 -0.6127 -0.3038 -0.1677 +19784TIP3 H113975 0.640 2.408 0.614 0.5947 -0.2248 1.2557 +19784TIP3 H213976 0.710 2.288 0.674 0.7392 -2.4229 -2.9393 +19785TIP3 OH213977 0.455 0.053 4.049 -0.2740 0.5276 -0.1052 +19785TIP3 H113978 0.493 0.117 3.987 0.7886 -0.2027 -0.2422 +19785TIP3 H213979 0.511 -0.024 4.040 -0.9242 -0.0647 0.8094 +19786TIP3 OH213980 7.877 1.819 0.108 -0.3942 0.0823 0.2387 +19786TIP3 H113981 7.787 1.851 0.095 -0.2635 1.2267 1.8479 +19786TIP3 H213982 7.877 1.782 0.196 1.0271 1.3637 0.8276 +19787TIP3 OH213983 5.774 4.760 0.280 0.0966 -0.3842 -0.1766 +19787TIP3 H113984 5.717 4.832 0.308 1.3004 1.0427 -1.2728 +19787TIP3 H213985 5.731 4.724 0.202 -1.3781 -2.0259 1.2926 +19788TIP3 OH213986 4.606 6.356 21.328 -0.0911 0.4946 0.5052 +19788TIP3 H113987 4.592 6.434 21.276 0.3669 0.0358 -0.3258 +19788TIP3 H213988 4.525 6.306 21.321 0.7082 -0.6272 -1.6485 +19789TIP3 OH213989 7.914 5.150 3.182 -0.4859 0.3328 -0.6023 +19789TIP3 H113990 7.822 5.145 3.211 -0.4120 0.8509 -0.2692 +19789TIP3 H213991 7.918 5.231 3.131 -0.3095 0.0916 -0.9720 +19790TIP3 OH213992 7.925 1.210 2.511 -0.3305 0.9508 0.0877 +19790TIP3 H113993 7.898 1.128 2.470 3.6843 -0.2984 -0.5369 +19790TIP3 H213994 7.861 1.225 2.581 -1.2256 -2.7070 0.2400 +19791TIP3 OH213995 1.820 6.475 22.459 -0.1505 -0.4116 0.4537 +19791TIP3 H113996 1.810 6.418 22.535 0.0389 -0.6172 0.3270 +19791TIP3 H213997 1.855 6.418 22.390 -0.3443 -0.2315 0.2056 +19792TIP3 OH213998 9.687 6.770 2.967 0.3862 0.4977 0.0153 +19792TIP3 H113999 9.689 6.843 2.905 0.4890 -0.3563 -1.0391 +19792TIP3 H214000 9.735 6.700 2.922 -0.3500 -0.4547 0.6692 +19793TIP3 OH214001 6.420 8.347 2.425 -0.0257 0.3127 -0.4501 +19793TIP3 H114002 6.396 8.427 2.378 -0.0770 0.5192 -0.0772 +19793TIP3 H214003 6.430 8.281 2.357 0.1617 0.6716 -0.7767 +19794TIP3 OH214004 7.508 7.812 1.842 0.2219 -0.7578 0.5089 +19794TIP3 H114005 7.529 7.759 1.919 0.7827 -0.4295 0.5847 +19794TIP3 H214006 7.425 7.854 1.864 0.4758 -0.5132 1.0178 +19795TIP3 OH214007 9.762 11.445 4.349 -0.2678 0.1990 -0.8303 +19795TIP3 H114008 9.821 11.388 4.299 -0.2296 -0.8069 0.3066 +19795TIP3 H214009 9.801 11.532 4.342 0.8994 -0.3049 -0.7806 +19796TIP3 OH214010 0.107 11.264 21.081 -0.3813 -0.3825 0.2640 +19796TIP3 H114011 0.018 11.236 21.101 -0.4564 -0.7987 -0.6147 +19796TIP3 H214012 0.145 11.287 21.166 -1.3799 -0.0222 0.6294 +19797TIP3 OH214013 9.349 2.479 3.131 -0.1091 -0.2100 -0.5838 +19797TIP3 H114014 9.373 2.393 3.096 0.7225 -0.1091 -0.2565 +19797TIP3 H214015 9.271 2.462 3.185 -0.1992 -0.6855 -0.8598 +19798TIP3 OH214016 8.815 3.996 0.731 -0.2367 -0.0082 -0.0208 +19798TIP3 H114017 8.802 3.940 0.655 0.6393 -0.4667 0.1538 +19798TIP3 H214018 8.760 4.072 0.714 -0.2792 -0.2361 -0.9706 +19799TIP3 OH214019 7.648 11.392 20.514 -0.2819 -0.1300 0.2302 +19799TIP3 H114020 7.634 11.318 20.454 -1.1045 0.6624 -0.5836 +19799TIP3 H214021 7.743 11.402 20.516 -0.2357 -0.1805 -0.9489 +19800TIP3 OH214022 6.192 8.008 2.471 0.1775 -0.0735 -0.1588 +19800TIP3 H114023 6.257 7.984 2.405 -1.1315 1.4513 -2.1256 +19800TIP3 H214024 6.235 8.073 2.525 0.6744 0.0524 -0.6948 +19801TIP3 OH214025 9.047 10.930 2.925 0.0942 -0.1561 -0.2057 +19801TIP3 H114026 9.011 10.842 2.916 2.0868 -0.9778 -0.7685 +19801TIP3 H214027 8.979 10.987 2.890 -0.3662 -1.6822 -1.9869 +19802TIP3 OH214028 7.379 9.931 20.785 0.0522 0.2703 0.1885 +19802TIP3 H114029 7.447 9.885 20.735 -1.6441 -0.0758 -1.9588 +19802TIP3 H214030 7.339 9.863 20.839 -0.4709 -0.1781 -0.7340 +19803TIP3 OH214031 1.186 2.013 19.036 -0.4007 0.6347 -0.4581 +19803TIP3 H114032 1.222 1.952 19.101 0.8102 1.9052 0.1197 +19803TIP3 H214033 1.093 2.020 19.059 -0.2634 0.0861 0.3240 +19804TIP3 OH214034 0.423 7.923 21.452 -0.2900 -0.9732 -0.0408 +19804TIP3 H114035 0.384 7.966 21.528 -0.0838 -2.3455 0.8861 +19804TIP3 H214036 0.473 7.992 21.408 0.5139 -0.3752 1.7152 +19805TIP3 OH214037 1.911 8.699 20.920 -0.0649 -0.5411 -0.7035 +19805TIP3 H114038 1.913 8.739 20.834 -1.1878 1.1625 0.0049 +19805TIP3 H214039 1.913 8.773 20.981 -3.7014 -1.3487 0.6602 +19806TIP3 OH214040 9.618 1.843 20.705 -0.1498 -0.0753 -0.0236 +19806TIP3 H114041 9.602 1.803 20.791 0.0924 -0.1539 -0.0148 +19806TIP3 H214042 9.697 1.800 20.673 -0.4783 -0.3587 -0.4757 +19807TIP3 OH214043 5.962 1.245 19.988 0.0053 0.0009 -0.3529 +19807TIP3 H114044 5.965 1.184 19.914 -0.4485 0.6104 -0.8877 +19807TIP3 H214045 5.888 1.303 19.968 -0.2013 0.0956 0.6463 +19808TIP3 OH214046 6.778 2.257 22.170 0.3659 0.4964 0.2794 +19808TIP3 H114047 6.766 2.172 22.212 -2.3029 1.0473 0.8332 +19808TIP3 H214048 6.709 2.259 22.103 0.9595 1.8762 -0.3102 +19809TIP3 OH214049 6.795 7.816 1.548 -0.2249 0.6230 -0.3126 +19809TIP3 H114050 6.765 7.880 1.483 -1.4988 -0.5837 -0.9598 +19809TIP3 H214051 6.730 7.819 1.617 0.5204 1.0783 0.3855 +19810TIP3 OH214052 2.907 3.847 19.479 0.4049 0.4168 0.2650 +19810TIP3 H114053 2.826 3.853 19.529 -0.4629 -1.5637 -0.7540 +19810TIP3 H214054 2.975 3.875 19.540 -1.0978 3.4511 0.7338 +19811TIP3 OH214055 5.234 1.897 1.696 0.4856 -0.3095 0.4489 +19811TIP3 H114056 5.180 1.905 1.617 0.1714 0.4150 0.7192 +19811TIP3 H214057 5.309 1.954 1.679 1.5116 -1.7750 -0.1730 +19812TIP3 OH214058 8.711 9.835 19.381 0.3825 -0.0847 0.2491 +19812TIP3 H114059 8.797 9.839 19.423 0.4088 1.4452 0.0803 +19812TIP3 H214060 8.688 9.926 19.362 -1.1166 -0.4938 -0.0520 +19813TIP3 OH214061 9.458 8.590 1.236 0.0863 -0.5953 0.1997 +19813TIP3 H114062 9.517 8.621 1.305 0.2274 0.0245 -0.1907 +19813TIP3 H214063 9.422 8.670 1.198 -0.9096 -0.9643 0.3464 +19814TIP3 OH214064 8.166 4.486 0.240 -0.3829 0.1832 0.2893 +19814TIP3 H114065 8.199 4.440 0.163 0.0820 0.5766 0.2429 +19814TIP3 H214066 8.076 4.456 0.250 -0.3762 -0.0356 -0.2769 +19815TIP3 OH214067 1.529 5.869 2.881 0.2711 -0.2739 0.4466 +19815TIP3 H114068 1.460 5.905 2.825 1.5841 0.0609 -1.0393 +19815TIP3 H214069 1.522 5.919 2.962 -2.0459 -1.1591 0.8699 +19816TIP3 OH214070 5.924 4.074 0.655 0.0272 -0.2962 0.3672 +19816TIP3 H114071 5.981 4.136 0.699 0.5826 0.1747 -0.9606 +19816TIP3 H214072 5.952 3.988 0.687 -0.7053 0.1053 2.1613 +19817TIP3 OH214073 9.935 9.701 19.916 0.0581 0.0217 0.1126 +19817TIP3 H114074 9.914 9.724 19.825 0.1320 -2.7534 -0.7066 +19817TIP3 H214075 9.851 9.703 19.961 0.0746 1.8322 0.1566 +19818TIP3 OH214076 0.278 2.904 20.070 -0.3798 0.3973 -0.0526 +19818TIP3 H114077 0.321 2.869 20.148 1.0649 -0.8609 -1.3495 +19818TIP3 H214078 0.335 2.878 19.998 -1.9517 1.0521 -1.5902 +19819TIP3 OH214079 2.183 4.735 0.079 -0.1191 -0.3131 0.4521 +19819TIP3 H114080 2.171 4.809 0.019 0.5342 -0.4586 0.1286 +19819TIP3 H214081 2.132 4.758 0.156 -1.0990 -0.1873 -0.2125 +19820TIP3 OH214082 4.603 1.353 22.387 -0.3292 0.6485 -0.2010 +19820TIP3 H114083 4.687 1.341 22.343 0.1298 -1.3431 1.0752 +19820TIP3 H214084 4.626 1.389 22.473 -0.6923 -0.3392 0.3332 +19821TIP3 OH214085 10.412 10.652 1.400 -0.0205 -0.5873 0.1585 +19821TIP3 H114086 10.491 10.688 1.358 -0.5001 1.4110 0.8561 +19821TIP3 H214087 10.349 10.644 1.328 -0.2484 1.0858 0.1327 +19822TIP3 OH214088 2.414 1.991 19.523 -0.0360 0.6145 0.0420 +19822TIP3 H114089 2.423 2.074 19.477 1.0412 0.6360 0.2550 +19822TIP3 H214090 2.320 1.973 19.524 -0.0961 0.6207 -2.1369 +19823TIP3 OH214091 5.264 5.561 2.418 0.4187 0.2070 -0.3813 +19823TIP3 H114092 5.301 5.512 2.492 -0.6298 0.7624 0.5441 +19823TIP3 H214093 5.253 5.495 2.349 0.3267 -0.5737 0.3551 +19824TIP3 OH214094 2.255 5.568 2.003 0.5933 0.1820 -0.3391 +19824TIP3 H114095 2.221 5.569 2.093 3.0042 -1.3272 0.6999 +19824TIP3 H214096 2.188 5.613 1.952 -1.9629 -0.8691 1.8110 +19825TIP3 OH214097 3.828 10.066 19.577 0.3128 -0.9714 0.0446 +19825TIP3 H114098 3.766 10.066 19.650 0.7393 -0.7417 0.4067 +19825TIP3 H214099 3.776 10.099 19.503 -0.3179 -1.8872 0.0571 +19826TIP3 OH214100 9.184 7.914 20.712 -0.1878 0.2566 -0.6102 +19826TIP3 H114101 9.278 7.909 20.693 -0.1869 -3.3192 -0.2622 +19826TIP3 H214102 9.172 7.858 20.789 -2.4785 1.6442 0.1612 +19827TIP3 OH214103 4.916 7.203 22.020 -0.1638 0.2898 -0.0686 +19827TIP3 H114104 4.975 7.128 22.032 1.0442 1.0322 -1.1336 +19827TIP3 H214105 4.883 7.221 22.108 -1.6082 -2.3333 0.0414 +19828TIP3 OH214106 5.636 8.007 22.149 0.3184 0.1854 -0.2781 +19828TIP3 H114107 5.555 8.001 22.098 0.6019 -1.4491 -0.5750 +19828TIP3 H214108 5.609 7.984 22.238 0.3775 0.1070 -0.2808 +19829TIP3 OH214109 8.551 8.642 2.513 0.2926 0.1105 0.1826 +19829TIP3 H114110 8.553 8.578 2.584 1.4933 -1.2704 -1.0205 +19829TIP3 H214111 8.505 8.597 2.442 3.2681 -0.4561 -1.5276 +19830TIP3 OH214112 7.418 10.354 20.621 -0.0551 -0.4755 -0.2198 +19830TIP3 H114113 7.354 10.425 20.627 0.5836 0.2066 -1.2747 +19830TIP3 H214114 7.433 10.342 20.527 1.6692 -0.3352 0.0061 +19831TIP3 OH214115 11.136 0.903 1.081 0.1771 0.4224 0.2303 +19831TIP3 H114116 11.213 0.850 1.102 -0.2093 -1.5326 -2.7533 +19831TIP3 H214117 11.066 0.868 1.137 0.5232 -0.5745 0.0554 +19832TIP3 OH214118 3.245 3.923 0.415 -0.1058 0.1487 -0.1442 +19832TIP3 H114119 3.296 3.863 0.362 -0.3998 2.1907 -2.9706 +19832TIP3 H214120 3.157 3.919 0.379 -0.2502 1.8301 -0.0788 +19833TIP3 OH214121 2.827 0.686 1.453 -0.4572 -0.3848 0.3163 +19833TIP3 H114122 2.873 0.686 1.537 0.7824 -0.8395 -0.3386 +19833TIP3 H214123 2.856 0.766 1.410 -2.1184 0.5396 0.8306 +19834TIP3 OH214124 4.230 10.066 3.011 0.0930 0.1606 -0.2409 +19834TIP3 H114125 4.291 10.078 2.939 0.5428 0.4543 0.1835 +19834TIP3 H214126 4.236 10.147 3.062 0.6021 -0.4644 0.7350 +19835TIP3 OH214127 3.579 7.811 1.775 -0.1257 0.0668 -0.2410 +19835TIP3 H114128 3.490 7.818 1.809 -0.4067 1.2918 -1.1469 +19835TIP3 H214129 3.570 7.765 1.692 0.1350 -0.0655 -0.1987 +19836TIP3 OH214130 11.178 9.193 20.078 0.9282 0.0615 -0.5903 +19836TIP3 H114131 11.219 9.117 20.119 -1.3851 -0.6533 0.5326 +19836TIP3 H214132 11.153 9.163 19.990 -0.6082 -0.7491 0.0942 +19837TIP3 OH214133 8.068 9.851 1.246 -0.1067 0.3193 -0.1391 +19837TIP3 H114134 8.089 9.761 1.268 -1.6012 -0.1081 -0.3489 +19837TIP3 H214135 7.980 9.865 1.282 0.9110 2.3711 1.7497 +19838TIP3 OH214136 3.930 5.241 20.945 -0.3870 0.0065 -0.1711 +19838TIP3 H114137 3.969 5.199 20.868 0.3559 -0.7252 0.5879 +19838TIP3 H214138 3.998 5.235 21.013 -0.6652 1.5012 0.2723 +19839TIP3 OH214139 3.747 9.992 20.235 -0.1166 -0.0440 -0.2780 +19839TIP3 H114140 3.770 9.908 20.274 -0.6050 0.3261 0.8677 +19839TIP3 H214141 3.823 10.016 20.183 0.2660 -0.9120 -0.1408 +19840TIP3 OH214142 4.630 10.648 21.432 0.4247 -0.6486 -0.3408 +19840TIP3 H114143 4.679 10.729 21.441 0.9095 -1.0336 0.6577 +19840TIP3 H214144 4.637 10.606 21.518 -0.2623 -1.4942 -0.6788 +19841TIP3 OH214145 5.977 5.726 2.757 -0.1616 -0.4613 -0.5845 +19841TIP3 H114146 5.921 5.649 2.746 -1.5291 0.5088 -0.7338 +19841TIP3 H214147 5.951 5.784 2.685 1.6351 -0.2950 -1.1436 +19842TIP3 OH214148 1.990 4.679 2.574 -0.6446 -0.0432 -0.3326 +19842TIP3 H114149 1.934 4.649 2.503 1.7139 -0.2126 -2.2514 +19842TIP3 H214150 2.001 4.601 2.629 -3.7129 0.4736 1.2318 +19843TIP3 OH214151 2.659 10.123 0.137 -0.1398 -0.5539 -0.3620 +19843TIP3 H114152 2.720 10.150 0.207 1.4023 0.0520 -1.8688 +19843TIP3 H214153 2.697 10.043 0.103 -1.2698 -1.2254 -0.0739 +19844TIP3 OH214154 4.374 1.992 2.585 -0.2667 0.8065 0.1900 +19844TIP3 H114155 4.448 1.931 2.584 0.7209 1.9535 1.1618 +19844TIP3 H214156 4.387 2.045 2.663 -2.5393 0.5590 0.8108 +19845TIP3 OH214157 1.189 7.423 21.924 -0.3659 -0.4580 -0.2033 +19845TIP3 H114158 1.257 7.470 21.972 0.0049 -1.6954 0.5278 +19845TIP3 H214159 1.109 7.474 21.941 -0.2846 -0.9406 1.9253 +19846TIP3 OH214160 3.062 4.407 1.918 -0.4210 0.1249 0.2004 +19846TIP3 H114161 3.126 4.390 1.986 -1.7877 -2.7433 0.9230 +19846TIP3 H214162 3.003 4.473 1.956 -0.1534 -0.1285 1.0766 +19847TIP3 OH214163 4.203 6.226 19.505 -0.5296 0.3085 -0.5569 +19847TIP3 H114164 4.240 6.175 19.433 0.1275 -0.0731 0.0430 +19847TIP3 H214165 4.186 6.162 19.574 -0.6629 0.7452 -0.1790 +19848TIP3 OH214166 2.854 6.784 22.391 0.1332 0.4699 0.5898 +19848TIP3 H114167 2.867 6.690 22.374 1.7266 0.7610 0.0388 +19848TIP3 H214168 2.861 6.791 22.487 -2.0826 -0.2288 0.8541 +19849TIP3 OH214169 6.220 4.739 21.176 -0.2188 -0.0145 -0.3979 +19849TIP3 H114170 6.152 4.786 21.223 0.7436 -0.8475 1.9716 +19849TIP3 H214171 6.275 4.701 21.245 1.6768 -0.7544 -2.2132 +19850TIP3 OH214172 2.308 5.874 20.898 0.1139 0.6255 0.1302 +19850TIP3 H114173 2.335 5.908 20.984 -0.4530 -0.3111 0.6889 +19850TIP3 H214174 2.220 5.911 20.885 0.6233 1.6449 -0.5558 +19851TIP3 OH214175 0.222 1.728 0.117 -0.0156 -0.5542 0.5504 +19851TIP3 H114176 0.247 1.636 0.114 0.1708 -0.4843 -0.0385 +19851TIP3 H214177 0.267 1.763 0.194 0.0330 -0.9171 0.6865 +19852TIP3 OH214178 7.649 0.930 1.302 0.1200 -0.3407 0.3461 +19852TIP3 H114179 7.593 0.910 1.377 1.0877 -1.5281 0.7878 +19852TIP3 H214180 7.605 0.888 1.228 -0.0274 -0.5132 0.5296 +19853TIP3 OH214181 0.465 1.394 2.810 0.4017 -0.2972 0.0689 +19853TIP3 H114182 0.484 1.301 2.797 -0.4826 -0.5213 0.3377 +19853TIP3 H214183 0.371 1.397 2.827 0.1365 0.8157 -1.4702 +19854TIP3 OH214184 2.775 3.668 0.585 0.0748 -0.5443 -0.3945 +19854TIP3 H114185 2.826 3.627 0.515 -0.7742 -1.9505 -0.2322 +19854TIP3 H214186 2.834 3.733 0.623 1.5492 -1.7451 -0.5443 +19855TIP3 OH214187 0.465 4.842 22.535 0.2147 0.1151 0.5835 +19855TIP3 H114188 0.401 4.902 22.496 0.6087 -1.3977 -2.7155 +19855TIP3 H214189 0.548 4.890 22.530 0.2872 -0.1049 -0.7247 +19856TIP3 OH214190 6.790 4.777 3.616 0.5600 0.5092 0.3013 +19856TIP3 H114191 6.798 4.702 3.557 0.6907 0.8377 -0.1113 +19856TIP3 H214192 6.874 4.822 3.607 -0.1900 1.7731 -0.9551 +19857TIP3 OH214193 6.330 7.252 20.402 -0.3500 -0.4403 -0.5230 +19857TIP3 H114194 6.385 7.193 20.454 0.6079 0.2082 -0.7795 +19857TIP3 H214195 6.258 7.196 20.371 -0.1359 -1.1751 0.2574 +19858TIP3 OH214196 1.301 6.119 22.016 0.1358 0.1061 -0.3719 +19858TIP3 H114197 1.382 6.089 22.058 -1.0350 -0.8263 1.3353 +19858TIP3 H214198 1.330 6.184 21.951 2.0637 1.8199 2.0289 +19859TIP3 OH214199 0.713 1.501 21.546 0.4552 0.2741 0.1902 +19859TIP3 H114200 0.680 1.525 21.459 -2.6453 -0.5888 0.9923 +19859TIP3 H214201 0.725 1.406 21.542 0.2719 0.2246 0.6903 +19860TIP3 OH214202 9.008 5.431 21.250 -0.1643 -0.8080 0.1734 +19860TIP3 H114203 9.000 5.339 21.226 -0.9133 -0.1290 -2.5326 +19860TIP3 H214204 9.076 5.432 21.317 1.3139 -3.1385 -1.1358 +19861TIP3 OH214205 6.630 8.743 20.483 0.5466 0.0903 -0.3747 +19861TIP3 H114206 6.603 8.662 20.525 -1.9559 0.4855 -1.0399 +19861TIP3 H214207 6.612 8.729 20.390 1.2279 0.9867 -0.6574 +19862TIP3 OH214208 5.386 9.564 21.038 -0.1728 -0.2840 0.0150 +19862TIP3 H114209 5.309 9.528 21.082 -0.5515 1.1025 0.5356 +19862TIP3 H214210 5.351 9.621 20.970 0.2942 2.2106 1.7458 +19863TIP3 OH214211 10.453 4.813 0.568 0.5576 -0.4893 -0.3888 +19863TIP3 H114212 10.405 4.798 0.650 -1.8107 0.8289 -1.4132 +19863TIP3 H214213 10.394 4.780 0.500 0.4589 2.2867 -1.8066 +19864TIP3 OH214214 6.245 3.912 2.386 0.2512 -0.0946 0.2003 +19864TIP3 H114215 6.151 3.893 2.385 0.3849 -0.8091 0.4293 +19864TIP3 H214216 6.269 3.907 2.478 0.7300 -1.0515 0.0303 +19865TIP3 OH214217 10.942 6.110 20.163 -0.1531 0.0163 0.1902 +19865TIP3 H114218 11.017 6.149 20.118 -0.7745 2.0309 0.7741 +19865TIP3 H214219 10.866 6.144 20.116 -0.7366 -0.5679 0.6936 +19866TIP3 OH214220 7.616 2.384 1.234 0.0277 -0.0808 0.0864 +19866TIP3 H114221 7.616 2.399 1.328 -0.2791 -0.3154 0.1244 +19866TIP3 H214222 7.709 2.379 1.210 0.1112 -1.4423 0.6007 +19867TIP3 OH214223 0.549 2.768 1.603 0.0488 0.1890 0.3586 +19867TIP3 H114224 0.598 2.689 1.624 -0.1894 0.2034 0.9888 +19867TIP3 H214225 0.469 2.762 1.657 0.0641 0.8900 0.4717 +19868TIP3 OH214226 5.581 7.466 20.102 0.3609 -0.0472 0.5232 +19868TIP3 H114227 5.551 7.430 20.018 2.2123 -0.2344 -0.0985 +19868TIP3 H214228 5.578 7.561 20.090 2.0366 -0.0599 -0.3505 +19869TIP3 OH214229 2.586 1.122 21.391 0.1082 -0.0427 0.2630 +19869TIP3 H114230 2.590 1.190 21.324 -0.8049 -0.8171 -0.6180 +19869TIP3 H214231 2.527 1.157 21.457 1.7440 1.1267 1.1808 +19870TIP3 OH214232 5.231 7.152 2.034 0.2794 -0.4503 -0.0418 +19870TIP3 H114233 5.176 7.174 1.959 -1.6785 0.0839 1.4513 +19870TIP3 H214234 5.232 7.056 2.037 0.3043 -0.4700 -0.6840 +19871TIP3 OH214235 6.994 8.229 1.825 -0.1920 0.0393 0.5698 +19871TIP3 H114236 6.969 8.147 1.782 -1.6422 0.6041 0.2614 +19871TIP3 H214237 6.970 8.297 1.763 2.0505 0.7006 0.3342 +19872TIP3 OH214238 8.717 4.570 20.538 0.1731 -0.3253 0.2921 +19872TIP3 H114239 8.657 4.598 20.468 0.4905 -1.7018 -0.5628 +19872TIP3 H214240 8.691 4.623 20.613 -1.1609 0.1494 -0.4569 +19873TIP3 OH214241 5.600 11.229 2.063 0.4738 0.0023 -0.2320 +19873TIP3 H114242 5.673 11.249 2.121 0.9027 -0.2476 -0.6743 +19873TIP3 H214243 5.641 11.211 1.979 -0.2019 1.1874 -0.8353 +19874TIP3 OH214244 0.255 8.442 20.523 0.2052 0.5359 -0.3545 +19874TIP3 H114245 0.325 8.507 20.511 -1.0464 1.5924 -2.6622 +19874TIP3 H214246 0.300 8.364 20.555 2.4508 1.2125 -1.6215 +19875TIP3 OH214247 9.638 6.153 2.863 0.2940 0.0058 0.0636 +19875TIP3 H114248 9.668 6.064 2.843 -0.1343 -0.0404 -0.3886 +19875TIP3 H214249 9.547 6.142 2.889 0.5324 0.1983 1.0052 +19876TIP3 OH214250 6.536 3.646 2.841 -0.3037 0.5936 0.1357 +19876TIP3 H114251 6.601 3.587 2.803 0.1404 -1.8267 4.1241 +19876TIP3 H214252 6.582 3.730 2.850 1.0270 -0.0484 -0.4093 +19877TIP3 OH214253 4.058 3.717 20.965 -0.3671 -0.5402 0.5416 +19877TIP3 H114254 4.001 3.708 21.042 -1.9625 0.6706 -0.4262 +19877TIP3 H214255 4.089 3.629 20.948 -1.1631 -1.0760 1.6970 +19878TIP3 OH214256 9.771 2.450 20.927 -0.5334 -0.3260 0.0495 +19878TIP3 H114257 9.688 2.413 20.897 -1.7619 0.8373 1.8251 +19878TIP3 H214258 9.813 2.378 20.975 -2.2972 0.0608 2.3452 +19879TIP3 OH214259 2.779 1.903 2.166 -0.0271 -0.0511 0.3501 +19879TIP3 H114260 2.702 1.959 2.177 -0.0994 -0.3043 1.1768 +19879TIP3 H214261 2.743 1.819 2.137 -0.0489 -0.1275 0.5998 +19880TIP3 OH214262 3.588 7.383 2.269 -0.5233 -0.5473 -0.3799 +19880TIP3 H114263 3.670 7.406 2.226 1.6349 -2.2097 2.5135 +19880TIP3 H214264 3.565 7.297 2.234 0.5553 -1.3366 0.7643 +19881TIP3 OH214265 10.289 8.422 0.628 -0.5027 0.2635 0.0041 +19881TIP3 H114266 10.345 8.465 0.562 -1.3936 0.5455 -0.5799 +19881TIP3 H214267 10.256 8.344 0.584 -0.9701 0.3650 0.1683 +19882TIP3 OH214268 2.390 3.457 1.487 -0.6184 -0.3101 -0.1691 +19882TIP3 H114269 2.401 3.411 1.570 -1.1597 1.3221 0.8549 +19882TIP3 H214270 2.439 3.538 1.497 -0.5186 -0.1630 -1.5414 +19883TIP3 OH214271 0.156 5.356 2.218 0.3567 0.5278 0.2686 +19883TIP3 H114272 0.101 5.425 2.178 0.7710 1.2824 0.9834 +19883TIP3 H214273 0.232 5.351 2.160 -0.3482 -0.3795 -0.6136 +19884TIP3 OH214274 2.975 4.728 2.735 -0.5779 0.0125 -0.4274 +19884TIP3 H114275 3.047 4.745 2.674 -0.5329 -1.5404 -0.8420 +19884TIP3 H214276 2.923 4.660 2.694 -1.2091 -0.2507 0.7511 +19885TIP3 OH214277 8.658 7.904 21.185 0.1781 -0.7828 0.1088 +19885TIP3 H114278 8.641 7.944 21.100 1.7808 -1.2415 -0.4737 +19885TIP3 H214279 8.678 7.977 21.243 2.2790 -0.6170 -0.7406 +19886TIP3 OH214280 9.416 1.297 21.646 -0.0526 0.1021 -0.5757 +19886TIP3 H114281 9.432 1.209 21.613 -0.5686 0.0225 -0.6200 +19886TIP3 H214282 9.428 1.354 21.570 0.2614 0.0707 -0.5518 +19887TIP3 OH214283 3.046 7.357 1.668 0.1452 0.4841 0.2694 +19887TIP3 H114284 2.952 7.347 1.681 0.1564 0.7952 0.5995 +19887TIP3 H214285 3.079 7.386 1.753 0.3165 1.8913 -0.2537 +19888TIP3 OH214286 0.316 4.708 0.406 0.3585 -0.0600 0.1260 +19888TIP3 H114287 0.343 4.785 0.356 0.5452 0.8420 1.5581 +19888TIP3 H214288 0.394 4.683 0.455 0.1059 -0.7751 0.1787 +19889TIP3 OH214289 8.338 7.574 21.183 -0.5108 -0.2711 -0.6661 +19889TIP3 H114290 8.353 7.583 21.277 -0.7624 1.1738 -0.7471 +19889TIP3 H214291 8.425 7.585 21.143 -0.4869 -0.3603 -0.6399 +19890TIP3 OH214292 7.938 2.484 2.899 0.1257 0.2490 -0.4339 +19890TIP3 H114293 7.902 2.566 2.866 -1.1084 -0.9688 -2.2925 +19890TIP3 H214294 7.863 2.425 2.905 0.5427 -0.1697 3.0714 +19891TIP3 OH214295 7.752 3.621 2.046 0.0818 -0.6537 -0.4968 +19891TIP3 H114296 7.668 3.596 2.008 0.2072 -0.0578 -1.1995 +19891TIP3 H214297 7.810 3.632 1.970 -0.3046 2.9981 -0.4533 +19892TIP3 OH214298 9.007 5.024 21.734 -0.2585 -0.4227 -0.4100 +19892TIP3 H114299 8.996 5.104 21.785 -0.1805 -0.0002 -1.0371 +19892TIP3 H214300 8.959 4.957 21.783 0.2478 -0.1493 0.4736 +19893TIP3 OH214301 4.341 7.356 4.015 0.0289 -0.0624 -0.0325 +19893TIP3 H114302 4.246 7.352 4.010 0.0326 -0.0484 -0.1054 +19893TIP3 H214303 4.366 7.428 3.958 0.0646 0.1192 0.2083 +19894TIP3 OH214304 4.628 3.779 3.892 -0.4049 0.6164 -0.4492 +19894TIP3 H114305 4.552 3.803 3.840 0.2563 -0.3056 -1.9040 +19894TIP3 H214306 4.701 3.824 3.849 -0.1201 1.7478 1.1076 +19895TIP3 OH214307 5.805 3.715 2.563 -0.1941 -0.0614 -0.1918 +19895TIP3 H114308 5.811 3.627 2.528 -0.4517 0.0382 -0.4955 +19895TIP3 H214309 5.895 3.746 2.567 -0.0737 -0.4654 0.2509 +19896TIP3 OH214310 3.840 10.413 19.414 0.0237 0.0891 -0.2192 +19896TIP3 H114311 3.769 10.464 19.374 0.1816 1.2630 0.9257 +19896TIP3 H214312 3.890 10.379 19.340 0.3257 2.2057 -1.0501 +19897TIP3 OH214313 10.129 5.748 19.175 0.1796 0.2432 -0.1634 +19897TIP3 H114314 10.182 5.796 19.111 0.2587 -0.5423 -0.6871 +19897TIP3 H214315 10.050 5.723 19.127 -0.3224 0.7057 0.3958 +19898TIP3 OH214316 10.942 9.898 21.314 -0.6486 0.0947 -0.1228 +19898TIP3 H114317 10.958 9.989 21.338 -1.5431 0.3799 -0.5782 +19898TIP3 H214318 10.880 9.903 21.241 -0.3258 -0.8595 -0.4756 +19899TIP3 OH214319 7.127 4.957 19.490 0.1872 -0.6621 -0.3882 +19899TIP3 H114320 7.158 4.976 19.578 0.3463 1.1442 -0.8053 +19899TIP3 H214321 7.042 4.915 19.503 -1.4168 2.5803 0.6532 +19900TIP3 OH214322 7.693 10.974 1.417 -0.4359 0.3397 0.4289 +19900TIP3 H114323 7.621 10.973 1.479 0.0407 2.4810 1.0914 +19900TIP3 H214324 7.765 10.932 1.464 -1.2458 -2.0149 -0.3181 +19901TIP3 OH214325 6.830 6.535 3.015 0.2169 -0.0337 -0.6314 +19901TIP3 H114326 6.770 6.532 2.941 -0.6181 0.9512 -0.0092 +19901TIP3 H214327 6.816 6.621 3.054 0.9384 -0.3854 0.4379 +19902TIP3 OH214328 4.921 10.053 3.162 0.2031 -0.1810 -0.2510 +19902TIP3 H114329 4.909 10.120 3.094 0.1474 -1.7657 -1.8915 +19902TIP3 H214330 5.016 10.052 3.178 0.2745 -0.0692 -0.6399 +19903TIP3 OH214331 0.782 6.234 22.107 0.6177 -0.0029 -0.2439 +19903TIP3 H114332 0.779 6.214 22.200 0.9179 0.3864 -0.1463 +19903TIP3 H214333 0.691 6.231 22.078 0.6323 -1.4347 -0.2276 +19904TIP3 OH214334 0.147 7.217 2.033 -0.1808 -0.3344 0.6086 +19904TIP3 H114335 0.163 7.254 2.120 0.3488 -0.0468 0.3916 +19904TIP3 H214336 0.144 7.293 1.975 -0.6214 -0.5180 0.3820 +19905TIP3 OH214337 0.679 11.362 20.901 -0.2640 0.0320 0.0834 +19905TIP3 H114338 0.764 11.323 20.920 -0.5473 -0.7553 -0.2357 +19905TIP3 H214339 0.655 11.408 20.982 0.1476 -0.3108 0.4050 +19906TIP3 OH214340 5.460 1.143 1.812 -0.4854 -0.0788 0.6568 +19906TIP3 H114341 5.498 1.081 1.750 -0.4975 -0.1305 0.7002 +19906TIP3 H214342 5.401 1.089 1.866 -0.0650 -0.1392 1.0636 +19907TIP3 OH214343 0.667 7.692 2.322 -0.1176 -0.3070 0.2723 +19907TIP3 H114344 0.619 7.772 2.343 0.8044 0.6079 -0.9463 +19907TIP3 H214345 0.611 7.646 2.260 -0.9949 -1.0097 1.5483 +19908TIP3 OH214346 0.116 2.174 22.354 0.2097 -0.2180 0.3668 +19908TIP3 H114347 0.043 2.168 22.415 -2.2323 -0.8081 -2.4133 +19908TIP3 H214348 0.133 2.084 22.327 -0.2619 0.1963 -1.4258 +19909TIP3 OH214349 1.296 4.147 20.777 -0.5079 -0.4208 0.2169 +19909TIP3 H114350 1.245 4.219 20.813 2.3989 0.9990 1.8152 +19909TIP3 H214351 1.314 4.090 20.851 2.1583 0.4306 0.3671 +19910TIP3 OH214352 7.321 8.984 3.072 0.0282 0.7095 -0.4604 +19910TIP3 H114353 7.234 8.962 3.106 0.0388 -0.1252 -0.9305 +19910TIP3 H214354 7.315 8.968 2.978 1.5228 -2.4386 -0.1548 +19911TIP3 OH214355 1.266 2.937 3.076 -0.2168 -0.2898 -0.2680 +19911TIP3 H114356 1.347 2.939 3.027 -0.4028 -1.2482 -0.6229 +19911TIP3 H214357 1.289 2.898 3.160 -0.0067 0.8655 0.2314 +19912TIP3 OH214358 3.002 5.195 20.272 -0.0169 -0.5045 0.5201 +19912TIP3 H114359 3.003 5.240 20.187 0.4681 2.1921 1.8597 +19912TIP3 H214360 3.095 5.179 20.291 -0.0362 -0.0083 1.0582 +19913TIP3 OH214361 9.311 1.150 21.033 -0.2117 -0.5023 0.7800 +19913TIP3 H114362 9.397 1.111 21.028 1.9939 3.3869 2.9950 +19913TIP3 H214363 9.327 1.245 21.033 -4.5686 0.4917 0.6396 +19914TIP3 OH214364 7.589 6.606 0.371 0.3023 -0.2843 0.1190 +19914TIP3 H114365 7.583 6.686 0.423 1.5956 -1.2901 1.9276 +19914TIP3 H214366 7.675 6.610 0.329 -0.1499 -0.1580 -0.8219 +19915TIP3 OH214367 8.695 5.726 19.725 0.3978 -0.5576 -0.0196 +19915TIP3 H114368 8.767 5.786 19.705 0.7288 -0.5701 1.0795 +19915TIP3 H214369 8.618 5.782 19.734 0.5230 -0.4029 0.0799 +19916TIP3 OH214370 6.092 0.514 1.662 -0.0473 0.4231 -0.0508 +19916TIP3 H114371 6.119 0.579 1.596 -0.3950 0.1165 -0.5034 +19916TIP3 H214372 6.117 0.553 1.745 0.1599 0.9397 -0.3463 +19917TIP3 OH214373 9.666 2.712 19.954 0.1983 -0.3223 0.1667 +19917TIP3 H114374 9.711 2.781 20.003 1.4741 -1.4168 0.6170 +19917TIP3 H214375 9.604 2.675 20.017 1.6183 -1.5205 0.9430 +19918TIP3 OH214376 7.373 3.046 0.468 0.0128 -0.8130 0.3266 +19918TIP3 H114377 7.463 3.020 0.485 0.0413 -0.8812 0.0763 +19918TIP3 H214378 7.337 2.975 0.414 0.0993 -0.3235 -0.3905 +19919TIP3 OH214379 8.620 3.342 0.636 -0.4492 0.2858 0.3622 +19919TIP3 H114380 8.615 3.432 0.668 -0.2344 0.2763 0.4224 +19919TIP3 H214381 8.713 3.327 0.619 -0.4952 0.1065 0.2591 +19920TIP3 OH214382 6.578 9.634 3.634 0.1954 -0.0955 0.2427 +19920TIP3 H114383 6.594 9.548 3.596 0.5248 -0.6903 1.6733 +19920TIP3 H214384 6.663 9.677 3.634 -0.1339 0.6389 -1.3479 +19921TIP3 OH214385 9.837 10.336 2.352 -0.4344 -0.1002 -0.3673 +19921TIP3 H114386 9.905 10.340 2.420 -0.2486 -1.2139 -0.4809 +19921TIP3 H214387 9.875 10.383 2.278 -0.4195 0.6383 0.0980 +19922TIP3 OH214388 3.029 8.417 20.472 -0.2092 -0.0476 -0.4072 +19922TIP3 H114389 3.036 8.461 20.556 0.1910 -0.6903 -0.0999 +19922TIP3 H214390 2.965 8.469 20.423 1.0933 1.5221 -0.4829 +19923TIP3 OH214391 5.222 0.332 20.057 0.0669 -0.3906 0.0606 +19923TIP3 H114392 5.244 0.253 20.106 0.1923 -0.9266 -0.8250 +19923TIP3 H214393 5.139 0.362 20.095 0.7873 -0.0577 1.4264 +19924TIP3 OH214394 3.936 0.363 20.701 0.5381 -0.3191 -0.2377 +19924TIP3 H114395 3.856 0.312 20.716 -0.6402 0.6832 -2.5501 +19924TIP3 H214396 3.914 0.420 20.627 2.6459 1.7129 0.5961 +19925TIP3 OH214397 9.698 2.950 19.378 -0.5577 0.3856 1.4356 +19925TIP3 H114398 9.701 3.038 19.415 0.0795 0.9439 0.1068 +19925TIP3 H214399 9.631 2.955 19.310 -0.7308 -0.2450 1.5525 +19926TIP3 OH214400 2.533 1.648 1.041 -0.5955 -0.1677 0.2884 +19926TIP3 H114401 2.567 1.568 1.000 -2.0030 -1.4595 1.5025 +19926TIP3 H214402 2.597 1.668 1.110 0.5302 0.6412 -0.9516 +19927TIP3 OH214403 3.358 3.121 19.438 -0.1312 -0.4161 -0.6424 +19927TIP3 H114404 3.263 3.107 19.430 -0.3089 -0.8192 1.6229 +19927TIP3 H214405 3.366 3.208 19.477 0.5253 0.1639 -1.9917 +19928TIP3 OH214406 9.351 5.628 2.343 -0.3520 -0.1581 -0.3719 +19928TIP3 H114407 9.341 5.714 2.384 2.7727 0.1270 0.0675 +19928TIP3 H214408 9.439 5.630 2.305 -1.2731 -2.1892 -2.8925 +19929TIP3 OH214409 9.650 4.514 21.134 -0.6830 -0.0470 0.1172 +19929TIP3 H114410 9.674 4.452 21.066 0.0305 0.6465 -0.2787 +19929TIP3 H214411 9.563 4.545 21.109 0.9988 3.0073 -2.6233 +19930TIP3 OH214412 3.118 9.104 0.798 -0.0114 -0.1073 -1.1750 +19930TIP3 H114413 3.091 9.151 0.720 0.9989 1.5051 -0.6078 +19930TIP3 H214414 3.106 9.012 0.776 -1.7961 0.3805 -2.4291 +19931TIP3 OH214415 10.341 7.145 20.721 -0.0697 0.0194 -0.0095 +19931TIP3 H114416 10.289 7.074 20.757 1.5704 -0.5803 1.2871 +19931TIP3 H214417 10.328 7.217 20.783 -1.1791 0.6734 -0.9525 +19932TIP3 OH214418 8.736 9.032 1.419 -0.3255 0.2303 -0.4649 +19932TIP3 H114419 8.771 8.945 1.399 -4.4079 -1.3437 -1.8677 +19932TIP3 H214420 8.702 9.024 1.508 -0.3746 0.5013 -0.4597 +19933TIP3 OH214421 10.240 6.489 2.791 -0.3313 0.1550 -0.0841 +19933TIP3 H114422 10.215 6.427 2.860 -1.2733 -0.9766 -1.3933 +19933TIP3 H214423 10.279 6.435 2.723 0.2902 1.2105 -0.5839 +19934TIP3 OH214424 9.829 4.026 3.852 0.0999 0.3602 -0.2043 +19934TIP3 H114425 9.918 3.992 3.848 0.1976 0.1600 2.1781 +19934TIP3 H214426 9.775 3.956 3.815 0.7792 -0.2194 -0.1230 +19935TIP3 OH214427 6.607 3.226 3.365 -0.2846 -0.5008 0.4557 +19935TIP3 H114428 6.520 3.247 3.330 0.3988 0.1660 -0.9271 +19935TIP3 H214429 6.617 3.285 3.439 0.1905 1.7321 -1.2644 +19936TIP3 OH214430 7.247 2.281 -0.029 0.3879 -0.4392 0.4709 +19936TIP3 H114431 7.161 2.322 -0.023 0.3515 -0.2699 -0.9550 +19936TIP3 H214432 7.273 2.265 0.062 -0.1501 1.5866 1.0116 +19937TIP3 OH214433 7.742 0.596 0.426 -0.2906 0.4697 -0.2935 +19937TIP3 H114434 7.821 0.566 0.472 -0.3364 0.2218 -0.3742 +19937TIP3 H214435 7.776 0.652 0.356 -0.2098 0.6862 -0.0828 +19938TIP3 OH214436 11.363 1.148 2.945 0.6016 0.1406 0.0538 +19938TIP3 H114437 11.343 1.173 2.855 -0.5381 -1.1789 -0.1033 +19938TIP3 H214438 11.335 1.222 2.998 -2.4559 -0.5525 -0.3967 +19939TIP3 OH214439 9.725 4.343 2.546 -0.1257 0.0429 -0.3731 +19939TIP3 H114440 9.694 4.368 2.459 2.2617 0.6693 -1.1100 +19939TIP3 H214441 9.749 4.426 2.587 -0.6703 -0.3078 0.6917 +19940TIP3 OH214442 8.180 2.353 2.888 0.5263 -0.4438 0.2090 +19940TIP3 H114443 8.233 2.431 2.871 -0.6286 0.0139 -1.4640 +19940TIP3 H214444 8.093 2.387 2.907 0.2377 -1.3030 0.4676 +19941TIP3 OH214445 10.377 9.788 20.932 -0.1817 0.1431 0.1761 +19941TIP3 H114446 10.425 9.818 20.854 0.5727 1.9844 1.2884 +19941TIP3 H214447 10.433 9.720 20.970 -0.2238 -0.2763 -0.4964 +19942TIP3 OH214448 4.880 3.811 20.993 0.4218 0.2602 -0.2552 +19942TIP3 H114449 4.945 3.750 20.959 -0.3591 -1.3447 1.0042 +19942TIP3 H214450 4.914 3.897 20.970 2.0637 -0.5946 -1.2200 +19943TIP3 OH214451 10.945 6.165 22.234 0.4805 -0.0160 -0.2943 +19943TIP3 H114452 10.883 6.237 22.225 0.7004 0.4490 1.4369 +19943TIP3 H214453 10.928 6.108 22.159 -1.2718 0.6620 -0.4591 +19944TIP3 OH214454 4.044 11.434 20.334 -0.2704 -0.4069 0.2208 +19944TIP3 H114455 3.988 11.498 20.378 -0.9367 -0.7814 -0.0717 +19944TIP3 H214456 4.021 11.441 20.241 -2.1819 -2.7688 0.4146 +19945TIP3 OH214457 5.068 6.528 20.595 -0.5471 0.0111 -0.1886 +19945TIP3 H114458 5.144 6.576 20.563 1.0365 -2.1877 0.0623 +19945TIP3 H214459 5.022 6.500 20.516 -0.9901 1.0806 -0.3398 +19946TIP3 OH214460 3.457 1.086 0.692 -0.3425 0.3654 0.2682 +19946TIP3 H114461 3.506 1.074 0.773 0.9252 1.0207 -0.3835 +19946TIP3 H214462 3.436 1.180 0.690 -0.8513 0.2518 0.1083 +19947TIP3 OH214463 9.622 0.435 0.094 -0.6743 -0.0864 -0.0436 +19947TIP3 H114464 9.680 0.508 0.113 1.5310 -1.6985 -0.1007 +19947TIP3 H214465 9.541 0.475 0.064 -0.3454 2.3395 1.9779 +19948TIP3 OH214466 10.933 10.050 2.282 0.7923 0.0374 -0.1709 +19948TIP3 H114467 10.929 10.106 2.359 3.1319 0.1222 -0.0657 +19948TIP3 H214468 11.008 10.082 2.232 1.2881 -2.0564 -0.8580 +19949TIP3 OH214469 0.539 9.386 3.142 0.3116 -0.4577 -0.5518 +19949TIP3 H114470 0.625 9.425 3.124 0.0656 0.0900 -0.5362 +19949TIP3 H214471 0.477 9.457 3.129 -0.1150 -0.7719 -0.2368 +19950TIP3 OH214472 6.158 10.615 3.120 -0.3179 -0.3911 -0.1055 +19950TIP3 H114473 6.065 10.590 3.121 -0.4424 -0.3464 -2.9993 +19950TIP3 H214474 6.187 10.600 3.210 -3.7241 2.1218 1.6447 +19951TIP3 OH214475 10.750 3.693 22.464 0.7576 -0.1753 -0.1490 +19951TIP3 H114476 10.792 3.778 22.451 0.7154 -0.3108 -1.2233 +19951TIP3 H214477 10.813 3.642 22.515 0.9492 0.3606 0.1558 +19952TIP3 OH214478 7.735 9.097 0.875 0.5351 0.2837 -0.2531 +19952TIP3 H114479 7.639 9.102 0.879 0.4646 0.5694 -1.7652 +19952TIP3 H214480 7.753 9.006 0.852 0.4823 0.8151 -2.5778 +19953TIP3 OH214481 2.765 10.761 19.416 -0.1105 -0.5295 -0.1310 +19953TIP3 H114482 2.742 10.763 19.509 -0.8213 1.0368 -0.3140 +19953TIP3 H214483 2.788 10.851 19.394 0.4056 -0.9380 -1.4008 +19954TIP3 OH214484 9.227 4.231 22.246 -0.1905 -0.0255 0.2007 +19954TIP3 H114485 9.214 4.298 22.179 -2.1765 2.5503 2.8515 +19954TIP3 H214486 9.300 4.179 22.215 -1.3874 0.5271 -4.2046 +19955TIP3 OH214487 10.247 2.171 21.643 0.0205 -0.5822 0.4215 +19955TIP3 H114488 10.317 2.118 21.681 0.6714 -0.8405 -1.0916 +19955TIP3 H214489 10.290 2.252 21.615 -0.6187 -0.0303 0.9845 +19956TIP3 OH214490 3.127 0.300 22.078 0.5429 -0.1255 -0.5444 +19956TIP3 H114491 3.184 0.323 22.004 1.9176 1.7561 0.9918 +19956TIP3 H214492 3.183 0.246 22.135 -0.2022 -0.7810 -0.4113 +19957TIP3 OH214493 10.106 5.944 3.007 -0.2981 -0.0645 0.3655 +19957TIP3 H114494 10.036 5.921 2.945 -0.9597 -1.4961 1.5707 +19957TIP3 H214495 10.161 5.866 3.011 -1.2115 -0.6908 2.7529 +19958TIP3 OH214496 2.214 3.054 19.959 0.8184 -0.3062 -0.1669 +19958TIP3 H114497 2.183 2.986 20.019 -1.2804 1.5420 0.9846 +19958TIP3 H214498 2.151 3.054 19.887 -0.1311 1.3842 0.6118 +19959TIP3 OH214499 1.006 9.138 2.204 0.3885 -0.0276 -0.0590 +19959TIP3 H114500 1.057 9.219 2.205 -0.7233 0.7087 0.8861 +19959TIP3 H214501 0.938 9.153 2.139 -1.0793 0.6724 1.5635 +19960TIP3 OH214502 0.530 6.983 2.764 0.1549 -0.1353 -0.2595 +19960TIP3 H114503 0.551 6.898 2.726 -0.5595 -1.1241 1.4881 +19960TIP3 H214504 0.435 6.989 2.758 0.2602 1.0193 -1.2772 +19961TIP3 OH214505 8.754 3.689 21.780 -0.5664 -0.0641 -0.2661 +19961TIP3 H114506 8.820 3.645 21.833 0.8358 0.9867 -1.0645 +19961TIP3 H214507 8.686 3.715 21.843 -0.4055 -1.4646 0.5213 +19962TIP3 OH214508 11.041 9.419 21.590 -0.0054 -0.5962 -0.0938 +19962TIP3 H114509 11.023 9.492 21.531 -0.0117 -0.9578 -0.5454 +19962TIP3 H214510 11.064 9.346 21.532 -2.4449 -1.6793 0.2002 +19963TIP3 OH214511 0.468 2.203 18.535 0.1713 0.0644 0.9069 +19963TIP3 H114512 0.500 2.221 18.446 0.1176 -0.1938 0.8313 +19963TIP3 H214513 0.428 2.285 18.564 1.4063 0.5689 1.2246 +19964TIP3 OH214514 1.071 7.099 3.648 0.6033 -0.0844 -0.3775 +19964TIP3 H114515 1.067 7.027 3.585 0.7770 0.2910 -0.8275 +19964TIP3 H214516 1.152 7.083 3.696 -0.6348 -1.6547 1.3536 +19965TIP3 OH214517 3.027 10.539 2.214 -0.3301 0.2849 0.0077 +19965TIP3 H114518 3.104 10.576 2.169 -0.9107 -0.3913 -1.6384 +19965TIP3 H214519 3.063 10.495 2.291 0.6881 1.7199 0.3996 +19966TIP3 OH214520 10.258 9.968 19.183 -0.3180 0.4519 0.0484 +19966TIP3 H114521 10.288 9.878 19.171 1.5698 1.1637 -1.1042 +19966TIP3 H214522 10.192 9.981 19.115 -1.0253 -0.2253 0.5990 +19967TIP3 OH214523 9.135 1.052 0.425 -0.1955 0.2660 -0.0320 +19967TIP3 H114524 9.222 1.077 0.394 0.4182 0.7613 1.9239 +19967TIP3 H214525 9.120 1.109 0.501 -1.2275 -1.4214 1.0889 +19968TIP3 OH214526 0.143 8.723 19.815 -0.8079 -0.3773 0.0075 +19968TIP3 H114527 0.205 8.775 19.866 -2.4851 0.7025 1.0481 +19968TIP3 H214528 0.179 8.722 19.727 -0.3812 2.0412 0.0934 +19969TIP3 OH214529 7.190 1.606 19.698 -0.1662 -0.1498 -0.9805 +19969TIP3 H114530 7.184 1.699 19.675 -0.8940 -0.2342 -1.1842 +19969TIP3 H214531 7.264 1.573 19.648 0.6279 0.5028 -0.2574 +19970TIP3 OH214532 4.774 2.122 3.478 0.1750 0.2257 0.2895 +19970TIP3 H114533 4.705 2.060 3.501 -0.4032 1.0197 0.7611 +19970TIP3 H214534 4.780 2.181 3.554 1.1822 0.3355 0.1421 +19971TIP3 OH214535 1.731 7.791 2.389 -0.2183 -0.1932 -0.0036 +19971TIP3 H114536 1.810 7.743 2.413 0.6122 1.5383 0.9154 +19971TIP3 H214537 1.662 7.749 2.441 0.3963 -0.6627 0.4543 +19972TIP3 OH214538 2.815 0.438 2.905 0.0439 -0.4459 0.0441 +19972TIP3 H114539 2.834 0.427 2.812 0.5284 2.7012 -0.3291 +19972TIP3 H214540 2.729 0.479 2.908 0.8120 1.1959 0.8301 +19973TIP3 OH214541 2.351 5.743 0.687 0.5243 0.4543 0.2450 +19973TIP3 H114542 2.377 5.656 0.718 -0.3548 0.0048 -0.2412 +19973TIP3 H214543 2.324 5.790 0.767 2.9815 1.0321 0.8046 +19974TIP3 OH214544 10.424 0.377 19.081 0.2561 -0.1167 -0.4033 +19974TIP3 H114545 10.431 0.441 19.010 -0.6909 0.9502 0.4375 +19974TIP3 H214546 10.362 0.312 19.048 -2.9776 2.1891 0.6590 +19975TIP3 OH214547 10.542 10.597 21.746 0.3625 0.0296 -0.2273 +19975TIP3 H114548 10.563 10.688 21.727 -0.0901 -0.0660 -1.2730 +19975TIP3 H214549 10.465 10.579 21.692 0.1273 -0.8122 0.3776 +19976TIP3 OH214550 0.493 0.956 20.775 0.0370 -0.3927 0.4871 +19976TIP3 H114551 0.495 0.893 20.703 -0.1548 -0.5130 0.5884 +19976TIP3 H214552 0.575 0.941 20.822 -0.8802 -1.9123 1.6671 +19977TIP3 OH214553 10.100 9.372 1.000 -0.2224 -0.4124 -0.6620 +19977TIP3 H114554 10.112 9.366 0.906 -0.4153 -0.5380 -0.6797 +19977TIP3 H214555 10.034 9.306 1.020 0.0187 -0.5773 -0.4014 +19978TIP3 OH214556 11.472 11.537 1.594 -0.6305 0.0671 0.2236 +19978TIP3 H114557 11.545 11.477 1.607 0.0149 0.2496 -2.0777 +19978TIP3 H214558 11.414 11.521 1.668 0.0336 -2.5923 0.2505 +19979TIP3 OH214559 9.652 0.246 0.391 0.1774 -0.3053 -0.0383 +19979TIP3 H114560 9.570 0.295 0.390 -0.3673 -1.1982 -0.8630 +19979TIP3 H214561 9.720 0.313 0.387 -0.5192 0.4222 0.0956 +19980TIP3 OH214562 9.755 10.664 3.782 0.2247 0.0992 -0.8893 +19980TIP3 H114563 9.738 10.756 3.761 0.6753 -0.0625 -2.0133 +19980TIP3 H214564 9.699 10.615 3.722 0.8961 -0.3624 -1.1531 +19981TIP3 OH214565 4.642 3.172 19.780 0.1873 -0.4810 0.1043 +19981TIP3 H114566 4.670 3.249 19.829 -2.1113 0.4375 0.0929 +19981TIP3 H214567 4.599 3.117 19.844 0.2116 -0.9052 -0.2393 +19982TIP3 OH214568 2.730 1.048 18.236 0.0665 -0.6087 0.3697 +19982TIP3 H114569 2.819 1.014 18.241 0.4043 -0.1187 -1.6550 +19982TIP3 H214570 2.675 0.971 18.226 0.5375 -0.7738 -1.1146 +19983TIP3 OH214571 2.426 2.199 2.026 -0.4321 -0.2110 0.3227 +19983TIP3 H114572 2.493 2.175 2.091 -0.2414 0.7709 0.4991 +19983TIP3 H214573 2.353 2.231 2.078 1.0717 4.2707 0.1383 +19984TIP3 OH214574 6.439 1.991 22.501 -0.3315 -0.0642 -0.3757 +19984TIP3 H114575 6.500 2.035 22.559 0.8302 -2.1457 0.0646 +19984TIP3 H214576 6.368 2.055 22.489 1.6000 2.2276 -0.4710 +19985TIP3 OH214577 0.847 10.260 21.516 0.0902 0.0410 -0.4517 +19985TIP3 H114578 0.933 10.300 21.531 -0.5576 1.1650 0.3385 +19985TIP3 H214579 0.784 10.329 21.535 -0.9911 -0.5355 -1.7887 +19986TIP3 OH214580 3.997 1.228 1.798 0.4172 0.5012 -0.0916 +19986TIP3 H114581 4.082 1.261 1.824 -0.0858 0.6521 1.4581 +19986TIP3 H214582 3.947 1.305 1.773 -0.3819 0.8757 2.4194 +19987TIP3 OH214583 6.140 8.726 20.410 0.0886 -0.0949 0.3409 +19987TIP3 H114584 6.079 8.760 20.344 1.7330 0.4879 -0.9553 +19987TIP3 H214585 6.148 8.633 20.389 -2.3745 -0.8620 2.2447 +19988TIP3 OH214586 4.406 11.435 20.821 -0.9378 -0.1437 -0.0339 +19988TIP3 H114587 4.338 11.487 20.778 -0.1394 0.5751 -0.4657 +19988TIP3 H214588 4.487 11.484 20.804 -0.0467 -1.8551 -1.0337 +19989TIP3 OH214589 7.955 5.790 20.938 -0.5488 -0.7546 0.0969 +19989TIP3 H114590 7.984 5.824 21.022 1.1042 -2.9138 0.4797 +19989TIP3 H214591 7.876 5.740 20.958 -1.4365 0.5206 -0.0528 +19990TIP3 OH214592 5.654 8.159 2.176 0.3920 -0.1188 -0.0079 +19990TIP3 H114593 5.656 8.171 2.081 -0.4510 0.1189 -0.0041 +19990TIP3 H214594 5.746 8.166 2.203 1.0456 -2.9259 -1.1180 +19991TIP3 OH214595 3.258 5.311 21.451 0.4722 0.0123 -0.0864 +19991TIP3 H114596 3.304 5.266 21.521 1.9887 0.4518 -0.7518 +19991TIP3 H214597 3.166 5.288 21.463 1.0437 -2.2389 0.3132 +19992TIP3 OH214598 8.263 9.512 1.709 0.1981 -0.3746 -0.2907 +19992TIP3 H114599 8.202 9.483 1.641 -1.1821 -1.7254 1.4358 +19992TIP3 H214600 8.329 9.443 1.714 1.1239 0.4089 -1.1818 +19993TIP3 OH214601 9.911 7.825 20.932 0.2804 0.2051 -0.2963 +19993TIP3 H114602 9.899 7.776 20.851 -0.7701 -0.3860 0.1970 +19993TIP3 H214603 9.929 7.759 20.998 0.8961 0.6623 0.0057 +19994TIP3 OH214604 5.406 6.097 22.111 -0.2463 -0.8113 0.0576 +19994TIP3 H114605 5.317 6.076 22.081 -0.5449 1.8003 -1.1680 +19994TIP3 H214606 5.399 6.101 22.206 -2.3013 2.3171 -0.0808 +19995TIP3 OH214607 0.829 3.479 19.762 0.1380 -0.6091 -0.0362 +19995TIP3 H114608 0.842 3.385 19.763 1.1579 -0.4762 0.3855 +19995TIP3 H214609 0.847 3.507 19.852 -1.4325 -0.1606 0.1784 +19996TIP3 OH214610 10.931 4.497 20.069 0.2905 0.0560 -0.3031 +19996TIP3 H114611 10.968 4.561 20.130 0.6633 -1.3088 0.9782 +19996TIP3 H214612 11.000 4.481 20.005 0.5152 0.3048 -0.1224 +19997TIP3 OH214613 0.738 7.738 20.205 0.0598 0.7980 -1.0197 +19997TIP3 H114614 0.700 7.796 20.271 -0.1726 -0.9444 0.4339 +19997TIP3 H214615 0.817 7.784 20.177 0.6935 1.1793 1.1883 +19998TIP3 OH214616 5.904 4.440 19.758 0.5451 -0.4539 0.1475 +19998TIP3 H114617 5.915 4.529 19.725 -0.9469 -0.3935 -0.2438 +19998TIP3 H214618 5.954 4.385 19.697 0.5788 0.0078 -0.2440 +19999TIP3 OH214619 2.142 9.234 0.648 -0.1092 -0.3229 0.3700 +19999TIP3 H114620 2.180 9.246 0.561 -0.7960 2.9392 0.3890 +19999TIP3 H214621 2.195 9.165 0.688 1.7907 -0.2282 -1.7637 +20000TIP3 OH214622 11.049 10.635 21.874 -0.6252 -0.1594 0.4029 +20000TIP3 H114623 11.019 10.605 21.959 -0.8139 1.1722 0.8321 +20000TIP3 H214624 10.978 10.690 21.842 0.1893 0.8021 0.1970 +20001TIP3 OH214625 6.222 8.564 1.485 -0.1016 -0.0445 0.2610 +20001TIP3 H114626 6.197 8.503 1.554 -1.4479 -1.7381 -1.6253 +20001TIP3 H214627 6.150 8.627 1.481 -1.0104 -1.0975 -0.8253 +20002TIP3 OH214628 0.602 10.995 3.421 -0.3999 -0.1723 0.2756 +20002TIP3 H114629 0.538 11.033 3.482 1.1878 2.6979 0.3026 +20002TIP3 H214630 0.644 10.926 3.471 -1.3100 -0.0103 1.3146 +20003TIP3 OH214631 5.241 9.772 19.143 0.1379 0.0992 0.3000 +20003TIP3 H114632 5.154 9.745 19.114 -1.0202 3.0263 0.6985 +20003TIP3 H214633 5.274 9.698 19.193 -1.5755 -1.5821 -0.9162 +20004TIP3 OH214634 9.720 0.815 20.237 -0.0100 0.0373 0.4654 +20004TIP3 H114635 9.759 0.764 20.166 0.1350 -0.9532 1.2252 +20004TIP3 H214636 9.680 0.890 20.194 1.2591 0.1891 -0.5162 +20005TIP3 OH214637 2.538 9.204 2.052 0.1147 -0.1168 -0.0879 +20005TIP3 H114638 2.517 9.118 2.014 0.8017 -0.5257 0.4389 +20005TIP3 H214639 2.632 9.214 2.038 -0.2063 1.2413 -1.4905 +20006TIP3 OH214640 1.762 5.358 21.622 -0.0100 0.3854 -0.3778 +20006TIP3 H114641 1.692 5.423 21.627 -0.4703 -0.1592 0.4555 +20006TIP3 H214642 1.729 5.292 21.561 0.0086 0.3985 -0.4026 +20007TIP3 OH214643 6.340 10.426 1.858 -0.2695 -0.7782 -0.3902 +20007TIP3 H114644 6.288 10.451 1.935 -0.1484 -1.6003 -0.0279 +20007TIP3 H214645 6.291 10.356 1.817 -0.1644 -0.5695 -0.8795 +20008TIP3 OH214646 7.489 3.960 2.505 0.2190 0.4598 0.0312 +20008TIP3 H114647 7.517 4.002 2.423 -0.4377 0.2479 -0.3058 +20008TIP3 H214648 7.400 3.992 2.519 0.1301 0.0677 0.3723 +20009TIP3 OH214649 1.022 0.352 1.918 0.2903 0.1018 -0.5870 +20009TIP3 H114650 0.961 0.425 1.915 0.5896 0.5993 2.5400 +20009TIP3 H214651 1.108 0.393 1.922 0.6696 -0.5333 -1.6896 +20010TIP3 OH214652 3.028 3.887 22.418 0.0053 0.3760 -0.1227 +20010TIP3 H114653 3.076 3.839 22.350 1.0876 0.0559 0.8280 +20010TIP3 H214654 3.089 3.892 22.491 -1.0799 0.8465 0.7830 +20011TIP3 OH214655 0.269 5.646 0.863 -0.2143 -0.0010 0.4984 +20011TIP3 H114656 0.342 5.707 0.851 -0.7377 0.7588 1.1143 +20011TIP3 H214657 0.298 5.566 0.820 0.4637 0.6947 -0.3858 +20012TIP3 OH214658 3.810 5.762 3.098 -0.7161 0.4771 -0.0493 +20012TIP3 H114659 3.751 5.792 3.028 1.0111 -0.2099 -1.9106 +20012TIP3 H214660 3.829 5.671 3.076 1.4651 0.8229 0.0932 +20013TIP3 OH214661 11.054 6.139 21.061 -0.0351 0.3310 0.2956 +20013TIP3 H114662 11.103 6.073 21.012 -0.2601 -0.0943 0.6396 +20013TIP3 H214663 11.027 6.203 20.995 2.2435 1.3805 0.2758 +20014TIP3 OH214664 9.855 3.489 20.730 -0.2750 0.0167 0.1937 +20014TIP3 H114665 9.872 3.426 20.660 -0.1823 0.6951 -0.4113 +20014TIP3 H214666 9.919 3.467 20.798 -0.2518 -0.5448 -0.0015 +20015TIP3 OH214667 9.571 3.558 0.294 0.4921 0.2152 0.1313 +20015TIP3 H114668 9.576 3.563 0.199 1.3836 -0.9791 0.1036 +20015TIP3 H214669 9.521 3.479 0.312 0.0377 0.6103 0.6633 +20016TIP3 OH214670 0.967 3.404 0.862 0.0939 0.3342 0.5427 +20016TIP3 H114671 1.033 3.395 0.793 0.3187 -2.4010 0.9611 +20016TIP3 H214672 0.890 3.360 0.828 -0.9528 1.9095 0.7785 +20017TIP3 OH214673 10.287 0.525 3.658 -0.0611 -0.2976 0.3385 +20017TIP3 H114674 10.349 0.454 3.642 1.7483 0.9200 1.5828 +20017TIP3 H214675 10.339 0.594 3.697 -1.5416 2.1946 -1.7993 +20018TIP3 OH214676 10.749 1.110 2.187 0.4627 0.6016 -0.1093 +20018TIP3 H114677 10.702 1.176 2.238 1.9276 0.3238 1.7419 +20018TIP3 H214678 10.749 1.144 2.098 -1.3622 1.6166 0.2270 +20019TIP3 OH214679 7.534 5.924 0.373 0.1934 0.1421 -0.2224 +20019TIP3 H114680 7.473 5.935 0.300 0.1484 -0.7607 -0.3288 +20019TIP3 H214681 7.556 6.014 0.399 0.2425 0.4768 -1.3695 +20020TIP3 OH214682 7.560 7.890 0.934 -0.9346 0.1192 0.4293 +20020TIP3 H114683 7.527 7.801 0.947 -3.5672 0.9866 0.2927 +20020TIP3 H214684 7.505 7.925 0.864 -0.3523 2.0498 0.8864 +20021TIP3 OH214685 0.586 2.980 2.021 -0.2797 -0.1832 0.2536 +20021TIP3 H114686 0.508 3.001 2.072 -0.6970 1.9269 -1.1309 +20021TIP3 H214687 0.558 2.988 1.929 1.6341 1.1295 -0.2799 +20022TIP3 OH214688 10.971 7.651 2.882 0.1541 -0.0765 -0.1990 +20022TIP3 H114689 10.903 7.645 2.949 -0.5249 -1.0929 -0.9523 +20022TIP3 H214690 11.014 7.735 2.899 0.5922 -0.6957 2.0526 +20023TIP3 OH214691 1.591 0.062 1.480 -0.0268 0.2386 0.1853 +20023TIP3 H114692 1.644 0.067 1.560 -0.6007 1.2882 0.5037 +20023TIP3 H214693 1.611 0.142 1.433 -0.8095 0.3175 -0.0225 +20024TIP3 OH214694 1.415 9.848 22.430 -0.0977 0.0503 -0.0908 +20024TIP3 H114695 1.499 9.893 22.420 -0.2086 0.3468 0.3224 +20024TIP3 H214696 1.376 9.886 22.508 0.3414 -1.6242 1.0029 +20025TIP3 OH214697 3.328 8.240 20.826 -0.1343 0.4979 0.3187 +20025TIP3 H114698 3.287 8.225 20.740 0.9919 0.6592 -0.2578 +20025TIP3 H214699 3.420 8.253 20.806 0.5373 -1.6057 1.7664 +20026TIP3 OH214700 7.585 1.816 18.762 -0.4031 0.1762 0.1031 +20026TIP3 H114701 7.543 1.821 18.847 -0.1884 0.3921 0.1969 +20026TIP3 H214702 7.517 1.781 18.703 0.5171 -3.9797 1.1478 +20027TIP3 OH214703 8.190 9.521 18.905 0.3288 -0.0255 0.6917 +20027TIP3 H114704 8.227 9.433 18.901 -0.3628 -0.3296 0.9249 +20027TIP3 H214705 8.152 9.535 18.818 0.0152 -0.1494 0.8069 +20028TIP3 OH214706 9.426 1.724 1.136 -0.2173 0.1859 0.0702 +20028TIP3 H114707 9.404 1.770 1.055 -0.2521 2.3499 1.2537 +20028TIP3 H214708 9.355 1.745 1.196 -0.0537 -1.1649 0.7779 +20029TIP3 OH214709 4.568 9.718 3.304 -0.5255 -0.1578 0.3138 +20029TIP3 H114710 4.534 9.667 3.377 0.1988 1.9895 2.2550 +20029TIP3 H214711 4.609 9.794 3.344 2.4195 -0.2341 -2.1412 +20030TIP3 OH214712 9.223 4.452 20.906 0.2835 0.1598 -0.0160 +20030TIP3 H114713 9.144 4.449 20.960 -0.4719 0.9732 -1.0266 +20030TIP3 H214714 9.208 4.526 20.846 1.3880 -0.2742 -0.8601 +20031TIP3 OH214715 1.307 3.831 21.235 0.1027 -0.0712 -0.5265 +20031TIP3 H114716 1.313 3.736 21.243 0.2252 -0.1770 -1.6771 +20031TIP3 H214717 1.308 3.863 21.325 -0.7957 -1.2067 -0.0841 +20032TIP3 OH214718 11.379 2.840 20.253 -0.0639 -0.5373 0.0395 +20032TIP3 H114719 11.397 2.925 20.294 -0.6729 0.1482 -1.0780 +20032TIP3 H214720 11.464 2.813 20.217 -0.1616 0.2694 -0.8138 +20033TIP3 OH214721 5.079 3.132 3.349 0.3310 0.1180 0.0075 +20033TIP3 H114722 5.150 3.147 3.411 0.0203 -0.5954 0.5526 +20033TIP3 H214723 5.004 3.108 3.403 -0.5683 1.6617 -0.5100 +20034TIP3 OH214724 9.587 0.409 3.080 0.1421 0.0808 0.5460 +20034TIP3 H114725 9.598 0.504 3.083 1.8504 0.0099 -1.2904 +20034TIP3 H214726 9.677 0.375 3.076 -0.4023 -1.6807 1.8972 +20035TIP3 OH214727 7.467 2.685 21.084 0.7801 -0.1349 0.1142 +20035TIP3 H114728 7.494 2.704 20.994 -0.6351 2.4795 0.1520 +20035TIP3 H214729 7.386 2.636 21.076 0.0338 1.0952 -0.0904 +20036TIP3 OH214730 6.394 4.586 3.086 0.4149 -0.2695 -0.1106 +20036TIP3 H114731 6.458 4.550 3.025 0.3583 -1.7999 0.7032 +20036TIP3 H214732 6.319 4.528 3.079 -0.4864 0.8807 -0.2471 +20037TIP3 OH214733 1.894 3.653 19.526 -0.3609 -0.0188 -0.1431 +20037TIP3 H114734 1.973 3.608 19.555 0.1531 0.8685 -0.1367 +20037TIP3 H214735 1.878 3.620 19.438 -1.4327 -2.0849 0.7537 +20038TIP3 OH214736 9.363 10.563 3.165 -0.1975 0.2646 -0.4224 +20038TIP3 H114737 9.414 10.625 3.113 -0.8671 -1.1503 -2.9324 +20038TIP3 H214738 9.272 10.585 3.146 -0.4609 -0.3813 0.0608 +20039TIP3 OH214739 11.496 8.678 19.983 0.0431 -0.5677 0.4629 +20039TIP3 H114740 11.415 8.698 19.936 0.7927 -0.1214 -0.6809 +20039TIP3 H214741 11.565 8.708 19.925 1.1099 -2.6788 0.5427 +20040TIP3 OH214742 10.299 5.650 0.364 -0.5405 -0.3188 0.1282 +20040TIP3 H114743 10.210 5.620 0.350 -0.5229 0.0775 -0.8570 +20040TIP3 H214744 10.317 5.628 0.456 -1.6359 -0.4136 0.3319 +20041TIP3 OH214745 9.840 5.380 2.725 0.3247 -0.0346 0.6836 +20041TIP3 H114746 9.875 5.391 2.637 0.3840 -2.9623 0.2626 +20041TIP3 H214747 9.746 5.393 2.716 0.4510 0.7587 0.4322 +20042TIP3 OH214748 3.384 1.141 1.633 -0.2324 0.3065 0.0838 +20042TIP3 H114749 3.470 1.104 1.652 0.3825 2.5635 2.3863 +20042TIP3 H214750 3.403 1.226 1.592 -1.2101 1.4182 1.7727 +20043TIP3 OH214751 10.687 10.368 1.871 0.0398 -0.5420 0.0266 +20043TIP3 H114752 10.776 10.399 1.858 -0.5483 1.1486 -0.1617 +20043TIP3 H214753 10.664 10.323 1.790 0.6299 -0.7872 -0.0058 +20044TIP3 OH214754 7.317 3.255 20.526 0.7630 0.4801 -0.3025 +20044TIP3 H114755 7.266 3.174 20.524 -0.9555 1.4992 -0.3146 +20044TIP3 H214756 7.372 3.252 20.448 -1.3877 0.5859 -1.9180 +20045TIP3 OH214757 9.304 4.438 2.159 0.0266 -0.2534 0.1493 +20045TIP3 H114758 9.270 4.350 2.173 0.6876 -0.7564 -1.1864 +20045TIP3 H214759 9.395 4.434 2.190 0.7587 -0.7152 -1.8971 +20046TIP3 OH214760 8.205 4.477 3.453 -0.5159 -0.7937 0.1222 +20046TIP3 H114761 8.192 4.409 3.386 -0.8322 -1.0202 0.4109 +20046TIP3 H214762 8.262 4.541 3.410 -1.7154 -0.3154 -0.8175 +20047TIP3 OH214763 0.673 7.978 19.687 0.1381 0.0007 -0.1469 +20047TIP3 H114764 0.761 8.003 19.659 1.0871 -2.7087 0.1305 +20047TIP3 H214765 0.685 7.945 19.776 -1.6967 2.1524 1.0089 +20048TIP3 OH214766 6.588 3.630 20.800 0.5273 0.3432 0.6149 +20048TIP3 H114767 6.680 3.619 20.820 0.6527 -0.8816 -0.4155 +20048TIP3 H214768 6.575 3.577 20.721 -1.0156 0.6243 0.6443 +20049TIP3 OH214769 5.815 4.854 0.584 -0.0151 -0.1807 -0.1102 +20049TIP3 H114770 5.801 4.809 0.500 -0.2745 -1.3602 0.5349 +20049TIP3 H214771 5.891 4.809 0.622 0.6735 0.9593 -0.1091 +20050TIP3 OH214772 7.829 3.330 21.619 -0.3895 0.6280 0.0925 +20050TIP3 H114773 7.820 3.308 21.526 0.1433 -0.7823 0.3466 +20050TIP3 H214774 7.907 3.283 21.648 -1.2279 0.0376 1.5249 +20051TIP3 OH214775 1.677 8.218 21.436 0.1394 -0.1169 0.1908 +20051TIP3 H114776 1.640 8.196 21.521 -0.5901 0.4437 0.0308 +20051TIP3 H214777 1.616 8.283 21.400 0.5742 -0.1653 -0.6474 +20052TIP3 OH214778 4.705 4.916 0.395 -0.0832 -0.5731 0.5641 +20052TIP3 H114779 4.624 4.914 0.446 -0.6245 1.4881 -0.1121 +20052TIP3 H214780 4.676 4.909 0.304 0.2848 1.7949 0.2034 +20053TIP3 OH214781 0.245 0.145 2.468 -0.1644 -0.1727 -0.3317 +20053TIP3 H114782 0.309 0.138 2.539 -1.4266 0.6223 0.9469 +20053TIP3 H214783 0.169 0.096 2.499 -0.6241 -0.0892 -1.2857 +20054TIP3 OH214784 5.475 9.939 0.720 -0.3953 -0.0658 -0.1757 +20054TIP3 H114785 5.464 10.000 0.647 -0.6505 0.5236 0.3476 +20054TIP3 H214786 5.540 9.876 0.689 -0.6583 0.0446 -0.9939 +20055TIP3 OH214787 4.635 0.382 1.381 -0.7471 0.0724 0.8695 +20055TIP3 H114788 4.579 0.374 1.459 -0.6944 0.8499 0.9975 +20055TIP3 H214789 4.592 0.448 1.327 -0.9202 -0.6493 0.1049 +20056TIP3 OH214790 2.327 6.104 0.787 0.3956 0.5563 0.1730 +20056TIP3 H114791 2.300 6.123 0.877 -0.6570 0.6929 -0.1572 +20056TIP3 H214792 2.245 6.101 0.737 0.3458 -4.1093 0.0345 +20057TIP3 OH214793 7.488 3.626 21.550 0.0445 -0.0383 0.3069 +20057TIP3 H114794 7.422 3.637 21.618 -2.0602 0.6243 -1.6828 +20057TIP3 H214795 7.562 3.679 21.579 -1.1446 0.9589 1.6568 +20058TIP3 OH214796 3.507 7.887 20.704 -0.2533 0.1492 0.0319 +20058TIP3 H114797 3.492 7.977 20.673 1.1797 0.4192 0.0373 +20058TIP3 H214798 3.453 7.833 20.646 -1.6479 1.0436 0.4390 +20059TIP3 OH214799 1.597 8.347 21.779 0.6526 0.0574 0.4316 +20059TIP3 H114800 1.566 8.399 21.705 -0.2924 -0.3191 0.5442 +20059TIP3 H214801 1.574 8.257 21.755 -0.5511 0.0295 1.5973 +20060TIP3 OH214802 0.239 4.617 3.973 0.4482 -0.6390 -0.3186 +20060TIP3 H114803 0.247 4.579 4.061 0.8099 -1.5556 -0.7401 +20060TIP3 H214804 0.324 4.659 3.958 0.3843 -0.4776 -0.2320 +20061TIP3 OH214805 10.810 5.024 2.387 0.2470 0.4048 0.4937 +20061TIP3 H114806 10.848 4.950 2.341 -0.4497 0.3294 0.0223 +20061TIP3 H214807 10.881 5.058 2.441 1.2280 0.7559 -0.9494 +20062TIP3 OH214808 9.319 8.884 20.005 -0.0976 0.1595 0.7304 +20062TIP3 H114809 9.357 8.946 19.942 0.7498 -0.8158 0.2390 +20062TIP3 H214810 9.263 8.937 20.060 1.7737 1.6660 1.3089 +20063TIP3 OH214811 11.154 8.933 20.536 0.0184 0.2703 -0.2712 +20063TIP3 H114812 11.202 8.937 20.619 2.7020 -2.6437 -1.4948 +20063TIP3 H214813 11.187 9.007 20.485 0.6964 0.2616 0.1449 +20064TIP3 OH214814 5.520 7.729 20.066 -0.3611 0.1442 -0.2846 +20064TIP3 H114815 5.434 7.687 20.055 -0.9757 0.9525 1.1882 +20064TIP3 H214816 5.509 7.816 20.026 0.0406 -0.0482 -0.8252 +20065TIP3 OH214817 9.725 11.257 19.182 -0.0545 0.2889 0.0420 +20065TIP3 H114818 9.819 11.242 19.169 -0.2028 -1.0911 0.4207 +20065TIP3 H214819 9.703 11.207 19.261 -1.1169 0.5561 -0.0702 +20066TIP3 OH214820 1.683 9.847 20.025 0.3801 -0.2592 -0.3953 +20066TIP3 H114821 1.666 9.883 19.938 0.8538 0.2032 -0.3031 +20066TIP3 H214822 1.637 9.762 20.026 3.3511 -2.0745 -2.4400 +20067TIP3 OH214823 9.389 2.814 19.358 0.1371 -0.7745 0.2303 +20067TIP3 H114824 9.411 2.748 19.293 -1.5226 -0.4367 -0.7319 +20067TIP3 H214825 9.427 2.895 19.324 -1.3314 -0.4536 -0.7474 +20068TIP3 OH214826 4.848 1.401 21.096 -0.3664 -0.3611 0.2812 +20068TIP3 H114827 4.817 1.399 21.005 -1.3994 0.3735 0.5967 +20068TIP3 H214828 4.841 1.493 21.121 -2.4505 -0.8910 1.8854 +20069TIP3 OH214829 5.989 7.999 21.515 0.2573 0.4956 0.0310 +20069TIP3 H114830 6.026 8.042 21.437 0.2161 2.3107 0.9659 +20069TIP3 H214831 6.027 8.045 21.589 1.9971 -2.5690 1.2487 +20070TIP3 OH214832 1.436 5.326 1.879 -0.0065 0.1104 0.0351 +20070TIP3 H114833 1.345 5.309 1.856 -0.3529 0.5077 1.0679 +20070TIP3 H214834 1.457 5.258 1.943 0.0823 0.6722 0.6057 +20071TIP3 OH214835 11.213 7.910 19.228 -0.2107 -0.2998 -0.8227 +20071TIP3 H114836 11.234 7.995 19.188 -1.5220 1.3151 1.6276 +20071TIP3 H214837 11.289 7.889 19.282 -1.2377 1.3409 1.4900 +20072TIP3 OH214838 2.928 0.899 20.479 0.5021 0.0125 0.4966 +20072TIP3 H114839 2.933 0.969 20.413 0.6513 -2.0737 -1.8396 +20072TIP3 H214840 2.836 0.871 20.476 0.6970 -0.6370 0.5944 +20073TIP3 OH214841 4.500 4.944 1.046 -0.4450 -0.0281 -0.3864 +20073TIP3 H114842 4.579 4.911 1.089 1.0101 -0.8057 -3.4072 +20073TIP3 H214843 4.435 4.874 1.058 0.0544 -0.3997 0.1813 +20074TIP3 OH214844 8.455 0.075 19.367 -0.0867 0.0895 0.4345 +20074TIP3 H114845 8.394 0.071 19.441 -1.2199 0.8562 -0.4251 +20074TIP3 H214846 8.402 0.105 19.293 1.2688 0.4751 -0.4262 +20075TIP3 OH214847 2.252 7.963 3.858 -0.8466 0.4165 -0.5705 +20075TIP3 H114848 2.235 8.004 3.943 -2.1049 0.5819 -0.8791 +20075TIP3 H214849 2.177 7.906 3.844 0.9162 -2.2311 -0.0857 +20076TIP3 OH214850 6.088 11.190 22.275 0.1547 0.0626 0.1277 +20076TIP3 H114851 6.113 11.233 22.357 -1.0010 1.3504 -0.1611 +20076TIP3 H214852 5.999 11.159 22.290 0.3935 -0.8361 -0.2314 +20077TIP3 OH214853 0.252 3.355 0.619 -0.0338 0.5339 0.3049 +20077TIP3 H114854 0.285 3.339 0.707 0.0769 0.4792 0.2531 +20077TIP3 H214855 0.301 3.295 0.563 -1.3782 -0.7458 0.4380 +20078TIP3 OH214856 2.935 2.657 21.348 -0.4441 -0.2840 0.1911 +20078TIP3 H114857 2.961 2.726 21.410 -2.6170 -0.8697 1.8720 +20078TIP3 H214858 2.888 2.704 21.279 0.8678 0.2233 -0.4045 +20079TIP3 OH214859 9.684 6.964 0.616 -0.5510 -0.5083 0.3819 +20079TIP3 H114860 9.608 6.936 0.565 0.0043 -0.1488 -0.6813 +20079TIP3 H214861 9.759 6.948 0.558 0.0522 0.4156 0.8824 +20080TIP3 OH214862 3.303 11.259 1.113 -0.1123 0.3279 -0.1801 +20080TIP3 H114863 3.347 11.175 1.119 1.8423 1.0383 -2.4961 +20080TIP3 H214864 3.338 11.310 1.186 0.3646 -0.2112 -0.0264 +20081TIP3 OH214865 4.561 10.057 1.328 -0.4297 -0.0741 0.2477 +20081TIP3 H114866 4.600 10.115 1.263 -2.4603 2.0095 0.7757 +20081TIP3 H214867 4.634 10.034 1.386 0.3059 2.7443 0.5528 +20082TIP3 OH214868 5.967 9.175 3.345 -0.2214 -0.1118 -0.0771 +20082TIP3 H114869 6.048 9.125 3.349 0.5034 1.1088 0.9346 +20082TIP3 H214870 5.920 9.150 3.424 -1.3695 -1.6018 -1.1459 +20083TIP3 OH214871 7.146 5.397 20.246 -0.1865 -0.5667 0.3878 +20083TIP3 H114872 7.211 5.347 20.296 1.5030 2.5864 1.5959 +20083TIP3 H214873 7.062 5.355 20.267 1.0942 -2.8103 1.3333 +20084TIP3 OH214874 9.041 6.011 21.884 -0.7045 0.4133 -0.2930 +20084TIP3 H114875 9.070 6.005 21.975 -2.0083 1.3683 0.2092 +20084TIP3 H214876 9.106 6.067 21.842 -1.5702 2.2717 0.7404 +20085TIP3 OH214877 10.263 1.338 2.127 0.2598 -0.2135 -0.3248 +20085TIP3 H114878 10.335 1.278 2.146 0.0944 -0.3283 -0.0511 +20085TIP3 H214879 10.303 1.425 2.130 0.5801 -0.3216 -1.0997 +20086TIP3 OH214880 10.429 1.274 20.610 -0.1802 0.1848 -0.4017 +20086TIP3 H114881 10.358 1.258 20.548 0.7472 0.5892 -1.6171 +20086TIP3 H214882 10.412 1.363 20.643 0.0624 0.5182 -1.1426 +20087TIP3 OH214883 3.098 5.644 22.422 0.1004 -0.6355 -0.0175 +20087TIP3 H114884 3.108 5.560 22.378 0.0015 0.5500 -2.4559 +20087TIP3 H214885 3.151 5.704 22.370 -0.6790 1.0224 1.0301 +20088TIP3 OH214886 10.800 9.490 0.868 0.1223 -0.2004 0.3670 +20088TIP3 H114887 10.886 9.495 0.912 -0.7095 -1.4342 2.2822 +20088TIP3 H214888 10.737 9.516 0.935 -1.0392 0.4667 -0.9402 +20089TIP3 OH214889 0.011 8.446 1.066 0.0375 -0.0274 -0.1959 +20089TIP3 H114890 0.093 8.483 1.099 0.1247 0.6589 -1.1434 +20089TIP3 H214891 -0.054 8.469 1.132 -0.0877 2.5787 -1.1101 +20090TIP3 OH214892 0.925 1.485 20.071 -0.4275 -0.3836 -0.0184 +20090TIP3 H114893 0.897 1.498 20.161 -1.0852 -0.8754 -0.1441 +20090TIP3 H214894 0.877 1.551 20.021 -1.4742 -1.2922 -0.2467 +20091TIP3 OH214895 0.570 1.618 1.039 0.7423 0.6006 0.9505 +20091TIP3 H114896 0.525 1.606 0.955 -1.0943 0.7003 1.8805 +20091TIP3 H214897 0.650 1.566 1.031 0.5199 0.4775 -0.7921 +20092TIP3 OH214898 2.244 5.141 0.327 0.0997 0.0018 0.3596 +20092TIP3 H114899 2.203 5.165 0.410 0.8785 0.1838 0.6932 +20092TIP3 H214900 2.173 5.147 0.263 -0.6619 -0.7648 1.1052 +20093TIP3 OH214901 8.580 3.220 1.717 0.1989 -0.6209 0.4557 +20093TIP3 H114902 8.539 3.226 1.803 0.5184 0.1079 0.5687 +20093TIP3 H214903 8.508 3.209 1.655 -0.0751 -0.5279 0.7627 +20094TIP3 OH214904 5.074 1.576 3.001 -0.1720 0.3289 0.0596 +20094TIP3 H114905 5.030 1.615 2.926 0.6970 4.1135 1.2888 +20094TIP3 H214906 5.006 1.570 3.069 -0.8442 -2.6486 -0.7582 +20095TIP3 OH214907 9.087 1.185 0.657 -0.1864 0.0602 -0.3093 +20095TIP3 H114908 9.063 1.258 0.714 0.6090 0.6385 -0.6901 +20095TIP3 H214909 9.131 1.123 0.715 -1.3624 -0.3774 0.1206 +20096TIP3 OH214910 5.230 7.819 21.107 0.1268 0.3109 0.0425 +20096TIP3 H114911 5.247 7.865 21.025 0.1480 2.5424 1.2221 +20096TIP3 H214912 5.146 7.855 21.137 0.8628 0.7103 1.7371 +20097TIP3 OH214913 11.447 9.090 18.918 0.1732 -0.1903 0.4397 +20097TIP3 H114914 11.411 9.126 18.837 0.6213 0.8668 0.6934 +20097TIP3 H214915 11.478 9.002 18.894 0.1016 0.0299 -0.4703 +20098TIP3 OH214916 6.107 9.922 21.141 0.2287 -0.5653 -0.1212 +20098TIP3 H114917 6.013 9.915 21.158 -0.2103 4.9084 1.9813 +20098TIP3 H214918 6.117 10.003 21.091 3.8725 -0.2598 0.7643 +20099TIP3 OH214919 10.175 7.508 22.216 0.0192 -0.5239 0.9025 +20099TIP3 H114920 10.251 7.533 22.269 -0.4418 -1.4257 2.0289 +20099TIP3 H214921 10.192 7.417 22.191 0.1325 -0.1741 -0.3550 +20100TIP3 OH214922 0.521 1.365 1.585 0.8758 0.4718 0.2378 +20100TIP3 H114923 0.546 1.438 1.642 -0.6423 0.6977 0.6683 +20100TIP3 H214924 0.519 1.402 1.497 -0.7975 1.2304 0.5634 +20101TIP3 OH214925 0.347 5.438 20.299 0.8270 0.2025 0.4550 +20101TIP3 H114926 0.420 5.439 20.361 0.4442 1.6206 0.9142 +20101TIP3 H214927 0.321 5.529 20.290 -0.3961 -0.1886 -0.3007 +20102TIP3 OH214928 4.506 5.410 22.028 0.6702 -0.2302 0.6637 +20102TIP3 H114929 4.440 5.363 22.079 -0.9251 0.9296 -0.2290 +20102TIP3 H214930 4.566 5.446 22.093 -0.0057 -0.6894 1.5611 +20103TIP3 OH214931 3.759 4.587 2.196 0.2886 -0.5527 0.1723 +20103TIP3 H114932 3.753 4.524 2.267 0.6883 -0.2879 0.4405 +20103TIP3 H214933 3.804 4.662 2.233 -2.0995 0.8261 0.5122 +20104TIP3 OH214934 0.774 2.813 19.480 0.4671 -0.4510 -0.1395 +20104TIP3 H114935 0.694 2.824 19.428 -0.5372 -0.6990 1.3117 +20104TIP3 H214936 0.782 2.718 19.491 -0.9210 -0.3628 2.4500 +20105TIP3 OH214937 5.428 10.913 2.562 0.3893 -0.0449 0.1131 +20105TIP3 H114938 5.492 10.874 2.622 -0.7036 -1.3998 0.4632 +20105TIP3 H214939 5.480 10.964 2.500 1.8797 -1.6898 -0.0538 +20106TIP3 OH214940 1.616 5.662 1.433 -0.2262 -0.0955 0.0087 +20106TIP3 H114941 1.623 5.568 1.447 0.0387 -0.1962 -0.7591 +20106TIP3 H214942 1.693 5.685 1.381 -1.9782 -0.0462 -2.7161 +20107TIP3 OH214943 1.206 8.552 21.796 0.0217 0.0131 0.4943 +20107TIP3 H114944 1.215 8.519 21.707 1.0888 -0.5590 0.7969 +20107TIP3 H214945 1.221 8.646 21.788 2.2498 -0.2910 0.3218 +20108TIP3 OH214946 6.976 10.861 20.900 0.0044 -0.1971 0.6271 +20108TIP3 H114947 6.888 10.838 20.873 0.1708 0.3488 -0.4339 +20108TIP3 H214948 7.029 10.783 20.881 0.0710 0.0922 -0.4163 +20109TIP3 OH214949 4.067 1.981 22.439 0.3172 0.6183 0.0275 +20109TIP3 H114950 4.114 1.898 22.444 0.3607 0.4411 -2.1387 +20109TIP3 H214951 3.979 1.957 22.410 0.8029 1.3777 -2.2804 +20110TIP3 OH214952 8.949 11.573 2.763 -0.0722 0.2014 0.0203 +20110TIP3 H114953 9.002 11.516 2.819 0.4934 0.3670 -0.3416 +20110TIP3 H214954 8.892 11.512 2.715 -0.8226 0.0858 1.0377 +20111TIP3 OH214955 1.783 10.188 3.647 0.7690 0.7350 0.1099 +20111TIP3 H114956 1.725 10.111 3.645 0.7803 0.6977 0.7304 +20111TIP3 H214957 1.723 10.263 3.651 0.7595 0.7456 -0.2080 +20112TIP3 OH214958 6.939 4.203 21.621 0.4920 0.2676 0.7524 +20112TIP3 H114959 7.013 4.207 21.560 -0.2207 0.4678 -0.1138 +20112TIP3 H214960 6.911 4.111 21.619 0.8429 0.1411 1.2554 +20113TIP3 OH214961 2.476 5.676 19.802 0.0901 -0.1950 0.4673 +20113TIP3 H114962 2.408 5.612 19.779 0.7932 -1.0058 0.5891 +20113TIP3 H214963 2.441 5.720 19.880 -0.1349 -0.8641 0.7549 +20114TIP3 OH214964 10.028 7.953 1.316 -0.0371 -0.3414 -0.0446 +20114TIP3 H114965 10.058 8.032 1.272 0.6511 -0.3485 0.4059 +20114TIP3 H214966 10.063 7.881 1.264 -1.3851 -0.3788 -0.9572 +20115TIP3 OH214967 1.495 1.218 19.934 -0.5597 0.3428 -0.2566 +20115TIP3 H114968 1.427 1.186 19.875 0.8900 1.3323 -2.6026 +20115TIP3 H214969 1.495 1.312 19.922 -0.3454 0.6214 1.5664 +20116TIP3 OH214970 11.022 1.944 1.358 0.8153 -0.0615 0.2839 +20116TIP3 H114971 11.037 1.888 1.282 2.4195 0.0240 0.5022 +20116TIP3 H214972 11.093 1.922 1.418 0.9069 1.5173 0.7902 +20117TIP3 OH214973 7.551 3.203 22.305 0.2287 -0.5668 0.2797 +20117TIP3 H114974 7.494 3.128 22.293 0.5603 -0.8389 0.3797 +20117TIP3 H214975 7.625 3.169 22.356 -0.2510 0.1322 1.4783 +20118TIP3 OH214976 5.880 1.361 2.795 -0.2807 0.0276 0.4341 +20118TIP3 H114977 5.852 1.306 2.722 1.0986 -1.4203 0.9587 +20118TIP3 H214978 5.801 1.371 2.849 -0.6460 -1.1056 0.1248 +20119TIP3 OH214979 1.104 3.527 18.634 -0.2895 0.0468 0.4575 +20119TIP3 H114980 1.067 3.614 18.619 2.3598 1.1533 -0.3200 +20119TIP3 H214981 1.090 3.480 18.552 -0.4914 0.2615 0.3682 +20120TIP3 OH214982 5.377 8.018 19.452 -0.2095 -0.2290 -0.3636 +20120TIP3 H114983 5.372 8.112 19.436 1.4533 -0.0651 -0.0599 +20120TIP3 H214984 5.295 7.997 19.497 0.1829 1.4162 1.2486 +20121TIP3 OH214985 6.880 9.496 2.899 0.1933 0.7574 0.3597 +20121TIP3 H114986 6.914 9.411 2.871 0.5887 -0.3807 3.7468 +20121TIP3 H214987 6.933 9.560 2.851 1.7317 -0.9257 -0.3262 +20122TIP3 OH214988 3.178 4.098 1.297 -0.2654 -0.4451 -0.5438 +20122TIP3 H114989 3.261 4.141 1.276 -0.8290 1.5711 0.9974 +20122TIP3 H214990 3.111 4.163 1.273 -1.2726 -1.1938 0.1587 +20123TIP3 OH214991 5.060 4.359 2.702 0.0327 0.0301 -0.4335 +20123TIP3 H114992 4.985 4.305 2.726 0.3534 -1.0000 -1.6674 +20123TIP3 H214993 5.064 4.353 2.607 2.5783 -1.1978 -0.3130 +20124TIP3 OH214994 8.444 3.176 18.382 -0.4340 0.9037 -0.0217 +20124TIP3 H114995 8.517 3.124 18.350 -0.5216 0.7779 -0.0168 +20124TIP3 H214996 8.376 3.167 18.314 -0.3140 1.3086 -0.1984 +20125TIP3 OH214997 4.542 2.664 21.883 0.5016 0.2205 0.3585 +20125TIP3 H114998 4.493 2.702 21.956 0.2274 -2.2428 1.5606 +20125TIP3 H214999 4.477 2.614 21.834 1.5229 -2.1932 1.3439 +20126TIP3 OH215000 3.274 3.335 1.497 -0.1298 -0.1123 0.2442 +20126TIP3 H115001 3.308 3.416 1.459 1.2527 0.2145 2.0580 +20126TIP3 H215002 3.347 3.301 1.549 -0.8752 -2.2302 -0.0127 +20127TIP3 OH215003 9.715 7.155 20.119 0.1170 -0.4103 -0.0107 +20127TIP3 H115004 9.703 7.225 20.184 -1.4843 -1.8545 1.3747 +20127TIP3 H215005 9.748 7.081 20.170 0.0944 -1.1923 -1.0953 +20128TIP3 OH215006 6.539 2.814 2.171 0.7122 -0.0848 -0.0523 +20128TIP3 H115007 6.479 2.746 2.202 -0.5088 1.3579 0.8867 +20128TIP3 H215008 6.494 2.854 2.097 0.8038 0.5824 0.2448 +20129TIP3 OH215009 0.079 5.405 22.055 0.3690 -0.6656 0.1290 +20129TIP3 H115010 0.063 5.326 22.004 0.1738 -0.6373 0.1433 +20129TIP3 H215011 0.085 5.475 21.989 -0.8867 -0.4724 0.2014 +20130TIP3 OH215012 0.333 1.238 21.061 0.0812 0.1531 -0.3242 +20130TIP3 H115013 0.325 1.330 21.034 -1.3577 0.3782 0.7418 +20130TIP3 H215014 0.406 1.237 21.122 0.5061 0.4735 -0.8254 +20131TIP3 OH215015 7.450 6.212 21.847 -0.1303 0.4277 -0.1984 +20131TIP3 H115016 7.529 6.216 21.901 -0.3952 -1.2409 0.3601 +20131TIP3 H215017 7.379 6.201 21.910 -0.6968 0.8000 -0.7638 +20132TIP3 OH215018 7.011 5.860 22.241 -0.3452 -0.8825 0.0575 +20132TIP3 H115019 6.919 5.852 22.268 -0.5358 -2.8950 -0.9353 +20132TIP3 H215020 7.009 5.921 22.167 -0.3395 1.7107 2.0711 +20133TIP3 OH215021 11.351 2.003 0.522 0.3610 -0.1462 -0.2316 +20133TIP3 H115022 11.258 2.021 0.536 1.0389 2.6420 1.6233 +20133TIP3 H215023 11.381 2.074 0.466 1.6634 -0.0492 0.5475 +20134TIP3 OH215024 9.772 4.478 3.196 0.2731 -0.5070 -0.3430 +20134TIP3 H115025 9.690 4.520 3.170 0.3258 0.3642 0.8131 +20134TIP3 H215026 9.834 4.501 3.127 0.3411 1.4923 0.3202 +20135TIP3 OH215027 1.339 11.544 19.317 0.2517 -0.2697 -0.2910 +20135TIP3 H115028 1.357 11.451 19.334 0.3445 0.1011 1.9759 +20135TIP3 H215029 1.307 11.578 19.401 -0.6803 1.5530 -1.3245 +20136TIP3 OH215030 3.907 2.118 1.113 -0.3994 -0.1311 0.2283 +20136TIP3 H115031 3.861 2.165 1.043 0.8287 -0.2830 -0.7077 +20136TIP3 H215032 3.846 2.050 1.140 -2.1253 1.7665 1.4467 +20137TIP3 OH215033 3.068 0.820 21.823 0.1701 -0.2625 0.0462 +20137TIP3 H115034 3.037 0.765 21.750 -0.7825 0.1453 0.1336 +20137TIP3 H215035 3.061 0.909 21.790 1.7483 -0.1648 -0.1085 +20138TIP3 OH215036 10.739 11.576 1.899 -0.2643 0.5115 0.6599 +20138TIP3 H115037 10.777 11.541 1.979 -0.0019 -0.4195 0.1445 +20138TIP3 H215038 10.645 11.582 1.918 -0.3313 -0.5337 0.7637 +20139TIP3 OH215039 8.244 1.486 3.652 -0.1046 0.3610 0.2425 +20139TIP3 H115040 8.306 1.531 3.710 -0.0080 0.0859 0.3541 +20139TIP3 H215041 8.159 1.525 3.672 0.1700 1.4561 -0.6132 +20140TIP3 OH215042 8.778 0.103 22.501 -0.1849 -0.2199 -0.5133 +20140TIP3 H115043 8.740 0.020 22.473 -2.0918 0.3256 0.2584 +20140TIP3 H215044 8.716 0.169 22.469 -2.6031 0.4721 4.6462 +20141TIP3 OH215045 8.742 8.200 3.894 -0.2735 0.0139 -0.3324 +20141TIP3 H115046 8.797 8.277 3.902 0.1553 -0.0155 -2.4508 +20141TIP3 H215047 8.657 8.227 3.930 0.8379 0.2549 2.3575 +20142TIP3 OH215048 7.626 3.150 1.777 -0.1693 0.4179 -0.4561 +20142TIP3 H115049 7.642 3.057 1.793 -0.1524 0.4954 -0.0255 +20142TIP3 H215050 7.550 3.151 1.719 -0.3301 0.1419 -0.2522 +20143TIP3 OH215051 8.784 7.546 19.321 -0.4411 0.7446 -0.3972 +20143TIP3 H115052 8.759 7.636 19.344 -1.0897 0.7846 -1.2136 +20143TIP3 H215053 8.828 7.513 19.399 -1.8755 1.1364 0.6197 +20144TIP3 OH215054 7.969 1.713 19.800 -0.0575 -0.1094 -0.3379 +20144TIP3 H115055 7.924 1.692 19.882 -1.1323 1.9160 -0.3448 +20144TIP3 H215056 7.901 1.706 19.733 0.5063 -0.4899 -0.8799 +20145TIP3 OH215057 8.892 9.760 2.936 -0.1814 -0.0101 0.2471 +20145TIP3 H115058 8.956 9.714 2.991 -0.5799 0.3839 1.0615 +20145TIP3 H215059 8.858 9.692 2.878 2.3992 0.1567 -1.6192 +20146TIP3 OH215060 6.905 0.566 21.490 0.6202 -0.0558 -0.3072 +20146TIP3 H115061 6.840 0.637 21.492 -0.0918 -0.7085 0.1566 +20146TIP3 H215062 6.854 0.486 21.501 1.5547 -0.5566 0.5127 +20147TIP3 OH215063 6.293 3.011 22.351 0.0719 0.4901 0.9631 +20147TIP3 H115064 6.234 2.941 22.324 0.2745 0.2603 1.1106 +20147TIP3 H215065 6.321 3.052 22.269 0.1234 0.2589 0.8646 +20148TIP3 OH215066 11.019 1.248 0.510 0.1390 0.3073 -0.0526 +20148TIP3 H115067 11.072 1.171 0.487 -0.6206 -0.5797 1.0750 +20148TIP3 H215068 10.930 1.224 0.486 -0.4494 -0.0659 2.3024 +20149TIP3 OH215069 4.476 4.450 0.104 0.4766 0.4619 -0.0539 +20149TIP3 H115070 4.472 4.395 0.182 -0.2945 0.2105 -0.2656 +20149TIP3 H215071 4.385 4.461 0.077 0.5061 2.6392 0.5348 +20150TIP3 OH215072 10.548 5.411 22.342 -0.0165 -0.0122 -0.1436 +20150TIP3 H115073 10.527 5.462 22.265 -0.8702 -0.1881 -0.0340 +20150TIP3 H215074 10.543 5.473 22.415 0.8761 0.1748 -0.2184 +20151TIP3 OH215075 2.669 0.471 21.295 -0.2999 -0.3952 0.1845 +20151TIP3 H115076 2.591 0.489 21.242 -0.2254 0.9467 0.5140 +20151TIP3 H215077 2.641 0.401 21.354 -1.1320 -0.2135 0.0224 +20152TIP3 OH215078 4.005 7.804 0.589 -0.3646 0.3330 -0.1733 +20152TIP3 H115079 4.043 7.826 0.674 -0.7305 0.0165 0.0714 +20152TIP3 H215080 3.911 7.804 0.603 -0.4941 1.4403 -0.8620 +20153TIP3 OH215081 3.659 2.809 1.743 0.1511 -0.1951 -0.4058 +20153TIP3 H115082 3.730 2.874 1.741 -1.1432 1.3185 0.6880 +20153TIP3 H215083 3.704 2.725 1.737 2.3224 0.5560 2.6916 +20154TIP3 OH215084 0.040 4.141 22.125 -0.6361 0.2439 0.2148 +20154TIP3 H115085 -0.002 4.060 22.155 -0.4879 0.3629 0.7403 +20154TIP3 H215086 0.131 4.116 22.107 -0.9511 -0.0500 -1.0696 +20155TIP3 OH215087 7.307 6.104 22.060 0.1049 0.0035 0.0120 +20155TIP3 H115088 7.216 6.123 22.038 -0.5148 0.1742 2.4881 +20155TIP3 H215089 7.303 6.022 22.109 1.3494 -0.2128 -0.2221 +20156TIP3 OH215090 2.229 10.058 0.384 0.1438 0.0785 0.2293 +20156TIP3 H115091 2.242 10.140 0.432 -0.0882 0.0100 0.4116 +20156TIP3 H215092 2.249 10.081 0.293 -0.6119 0.5193 0.1635 +20157TIP3 OH215093 3.730 5.866 22.418 0.1630 -0.1644 -0.0408 +20157TIP3 H115094 3.787 5.804 22.464 -0.9483 0.3927 2.2190 +20157TIP3 H215095 3.768 5.952 22.436 -1.2840 0.2062 1.4329 +20158TIP3 OH215096 1.963 2.877 3.320 -0.1766 -0.3297 0.5930 +20158TIP3 H115097 1.977 2.931 3.398 -0.4945 0.8830 -0.1692 +20158TIP3 H215098 2.034 2.903 3.260 0.2456 -1.4687 0.5871 +20159TIP3 OH215099 11.239 4.658 21.777 -0.4284 -0.4065 -0.6241 +20159TIP3 H115100 11.226 4.751 21.760 0.4309 -0.1628 -0.0215 +20159TIP3 H215101 11.206 4.614 21.699 1.1212 0.5241 -1.8416 +20160TIP3 OH215102 10.352 1.566 18.912 -0.3176 -0.0953 -0.6572 +20160TIP3 H115103 10.299 1.615 18.850 0.3952 -0.8860 -1.9396 +20160TIP3 H215104 10.421 1.627 18.938 -1.4848 0.7494 0.5963 +20161TIP3 OH215105 2.405 2.811 3.041 0.1174 -0.1356 -0.2458 +20161TIP3 H115106 2.481 2.854 3.079 0.5408 0.1538 -1.3999 +20161TIP3 H215107 2.380 2.745 3.106 0.4104 0.7913 0.8337 +20162TIP3 OH215108 8.843 4.823 0.968 0.4614 0.3734 0.1932 +20162TIP3 H115109 8.911 4.889 0.959 0.9660 0.0200 1.2695 +20162TIP3 H215110 8.868 4.772 1.045 0.4224 -1.4787 -0.9536 +20163TIP3 OH215111 2.179 0.462 0.296 -0.1992 -0.5100 -0.5680 +20163TIP3 H115112 2.257 0.506 0.330 -0.3714 1.3632 -2.3752 +20163TIP3 H215113 2.187 0.372 0.325 2.2059 -0.1709 0.0058 +20164TIP3 OH215114 9.787 0.028 0.322 -0.3348 0.1984 0.1349 +20164TIP3 H115115 9.866 0.012 0.374 0.0880 0.2710 -0.4793 +20164TIP3 H215116 9.751 0.109 0.358 -0.9150 -0.5566 1.3492 +20165TIP3 OH215117 10.581 6.168 1.239 0.0023 0.1381 0.3985 +20165TIP3 H115118 10.609 6.229 1.171 0.9556 -2.1459 -1.4382 +20165TIP3 H215119 10.497 6.135 1.208 -0.9424 1.1068 1.8250 +20166TIP3 OH215120 0.965 9.036 0.826 -0.0473 0.4428 -0.1034 +20166TIP3 H115121 1.046 8.986 0.826 0.8355 1.8060 1.0666 +20166TIP3 H215122 0.897 8.971 0.806 1.0818 -1.1397 0.9559 +20167TIP3 OH215123 8.171 1.615 0.366 0.0989 -0.0238 -0.3330 +20167TIP3 H115124 8.126 1.531 0.366 1.4716 -0.7906 0.2879 +20167TIP3 H215125 8.196 1.630 0.457 1.4037 0.1815 -0.6971 +20168TIP3 OH215126 8.739 10.634 1.727 -0.7684 0.5595 0.4297 +20168TIP3 H115127 8.700 10.550 1.702 -1.7300 0.5009 1.9707 +20168TIP3 H215128 8.679 10.669 1.793 -1.6115 3.5302 -1.7177 +20169TIP3 OH215129 9.802 4.407 1.871 0.2767 -0.1107 -0.0947 +20169TIP3 H115130 9.878 4.409 1.930 -0.6954 -0.2663 1.2140 +20169TIP3 H215131 9.823 4.339 1.807 1.6604 0.5378 -0.3848 +20170TIP3 OH215132 1.336 5.823 21.885 -0.0906 0.3678 0.0360 +20170TIP3 H115133 1.301 5.912 21.876 0.5235 0.4642 -1.9160 +20170TIP3 H215134 1.322 5.801 21.977 -1.0998 2.1234 0.3551 +20171TIP3 OH215135 8.122 8.504 21.115 -0.2827 0.1563 0.7738 +20171TIP3 H115136 8.111 8.598 21.130 -1.1768 0.0259 1.0109 +20171TIP3 H215137 8.214 8.494 21.093 -0.1685 1.0851 0.7788 +20172TIP3 OH215138 2.776 3.398 3.033 -0.0823 0.1318 -0.0942 +20172TIP3 H115139 2.742 3.485 3.011 -0.3609 0.4345 1.4330 +20172TIP3 H215140 2.728 3.372 3.111 -0.5914 -1.7739 -0.9797 +20173TIP3 OH215141 8.200 3.318 3.337 -0.1797 0.5137 -0.3435 +20173TIP3 H115142 8.108 3.300 3.356 -0.9128 0.2388 -3.4750 +20173TIP3 H215143 8.239 3.231 3.321 -0.0361 0.7525 -1.3941 +20174TIP3 OH215144 3.590 11.166 19.097 0.2689 0.3841 0.0975 +20174TIP3 H115145 3.683 11.144 19.095 0.1594 -0.1180 -1.8517 +20174TIP3 H215146 3.570 11.196 19.008 -1.8021 -1.2407 -0.0694 +20175TIP3 OH215147 2.733 4.105 2.914 -0.3589 -0.0583 0.3982 +20175TIP3 H115148 2.664 4.097 2.848 -1.0012 -1.7428 1.2166 +20175TIP3 H215149 2.803 4.047 2.884 0.9441 1.9599 -0.6434 +20176TIP3 OH215150 8.885 0.762 2.849 0.6707 -0.2507 0.3010 +20176TIP3 H115151 8.852 0.708 2.777 -0.7775 1.7828 -0.6464 +20176TIP3 H215152 8.979 0.771 2.831 0.7477 -1.5499 -0.0746 +20177TIP3 OH215153 11.361 1.587 0.971 -0.3907 -0.5546 -0.4542 +20177TIP3 H115154 11.454 1.576 0.993 -0.5220 -0.3938 0.2279 +20177TIP3 H215155 11.319 1.509 1.007 -0.8246 0.4055 1.2761 +20178TIP3 OH215156 11.437 3.185 21.451 -0.0389 -1.1110 0.3585 +20178TIP3 H115157 11.466 3.097 21.426 0.6586 -0.2988 -1.9160 +20178TIP3 H215158 11.362 3.202 21.394 0.1994 -0.0309 0.3556 +20179TIP3 OH215159 0.772 7.500 2.043 0.5622 -0.4848 0.5279 +20179TIP3 H115160 0.763 7.456 2.127 0.4851 0.5318 1.0689 +20179TIP3 H215161 0.693 7.554 2.036 0.8779 -0.0637 0.1114 +20180TIP3 OH215162 4.203 2.115 19.812 0.2297 -0.1752 -0.3850 +20180TIP3 H115163 4.174 2.162 19.734 1.0188 0.5432 -0.2593 +20180TIP3 H215164 4.223 2.183 19.876 -1.1965 -0.7753 0.7588 +20181TIP3 OH215165 0.232 6.068 20.438 0.3918 0.4054 0.4892 +20181TIP3 H115166 0.311 6.030 20.401 -0.1173 -0.6226 0.4368 +20181TIP3 H215167 0.161 6.012 20.408 -0.4893 1.8402 -0.2402 +20182TIP3 OH215168 2.171 0.571 3.414 -0.3967 0.2807 0.0628 +20182TIP3 H115169 2.200 0.501 3.356 -0.0985 -0.2080 0.7870 +20182TIP3 H215170 2.210 0.549 3.499 -0.6217 1.1151 0.3881 +20183TIP3 OH215171 3.335 6.283 22.277 -0.3504 0.1818 -0.0224 +20183TIP3 H115172 3.356 6.300 22.185 1.4715 -0.1313 0.2904 +20183TIP3 H215173 3.392 6.210 22.301 -0.8254 0.2343 1.3548 +20184TIP3 OH215174 11.474 4.757 3.232 0.1568 -0.3325 0.2000 +20184TIP3 H115175 11.434 4.728 3.314 0.6441 -0.0912 0.5280 +20184TIP3 H215176 11.498 4.848 3.249 0.3175 -0.3042 -0.1894 +20185TIP3 OH215177 5.510 5.390 20.308 0.3358 -0.0478 -0.1244 +20185TIP3 H115178 5.518 5.463 20.370 -0.9764 0.5249 -0.5891 +20185TIP3 H215179 5.420 5.361 20.317 0.7635 -1.4415 -0.1700 +20186TIP3 OH215180 10.523 1.672 2.818 0.0780 0.0878 -0.3850 +20186TIP3 H115181 10.464 1.730 2.770 -0.2521 0.3699 0.3562 +20186TIP3 H215182 10.557 1.726 2.889 2.0046 0.2501 -1.3447 +20187TIP3 OH215183 5.100 11.480 21.147 0.0389 -0.4009 0.1054 +20187TIP3 H115184 5.044 11.527 21.208 1.7622 -0.9429 2.2336 +20187TIP3 H215185 5.125 11.545 21.082 -0.7348 0.5720 0.7579 +20188TIP3 OH215186 9.139 10.222 22.319 0.2406 0.2796 0.1802 +20188TIP3 H115187 9.079 10.282 22.276 0.2212 0.4787 0.4796 +20188TIP3 H215188 9.093 10.193 22.398 -0.3621 -1.3024 -0.7082 +20189TIP3 OH215189 8.166 2.837 19.805 -0.1610 -0.6931 -0.2904 +20189TIP3 H115190 8.182 2.888 19.725 -1.7148 -0.8421 -0.7337 +20189TIP3 H215191 8.172 2.900 19.876 -1.5391 0.0588 -0.7877 +20190TIP3 OH215192 10.190 7.511 0.341 0.3443 -0.1445 -0.2755 +20190TIP3 H115193 10.226 7.497 0.428 0.1819 -0.7123 -0.3014 +20190TIP3 H215194 10.096 7.524 0.355 -0.0805 -2.5335 -0.5612 +20191TIP3 OH215195 6.532 6.105 19.724 0.3552 -0.5306 0.1272 +20191TIP3 H115196 6.538 6.015 19.694 -0.4431 -0.9338 1.1018 +20191TIP3 H215197 6.622 6.139 19.719 0.4101 -0.8444 -1.7536 +20192TIP3 OH215198 9.483 0.252 2.832 0.8786 0.9369 -0.1048 +20192TIP3 H115199 9.504 0.315 2.901 2.0517 0.3174 0.1332 +20192TIP3 H215200 9.388 0.246 2.834 0.9111 -0.0777 2.4059 +20193TIP3 OH215201 0.692 2.559 0.076 1.0569 -0.3569 0.5764 +20193TIP3 H115202 0.747 2.586 0.149 0.4854 2.0269 0.2007 +20193TIP3 H215203 0.617 2.618 0.079 2.0427 1.4200 -3.1902 +20194TIP3 OH215204 2.499 7.054 1.081 -0.1108 0.1234 -0.4699 +20194TIP3 H115205 2.481 6.967 1.045 -1.4585 0.2725 -0.2448 +20194TIP3 H215206 2.433 7.110 1.040 0.6418 1.0148 -0.4942 +20195TIP3 OH215207 3.442 1.818 1.723 -0.4622 0.0288 -0.1474 +20195TIP3 H115208 3.478 1.730 1.722 1.6413 0.7984 1.0063 +20195TIP3 H215209 3.366 1.814 1.665 -2.0472 -3.1605 1.8703 +20196TIP3 OH215210 8.143 3.285 20.614 0.9627 0.4085 -0.0944 +20196TIP3 H115211 8.083 3.266 20.542 2.3003 -1.7632 -0.7264 +20196TIP3 H215212 8.104 3.360 20.659 -1.8794 -0.5251 -0.8068 +20197TIP3 OH215213 5.092 1.630 21.262 -0.7691 -0.2580 -0.3203 +20197TIP3 H115214 5.113 1.702 21.321 1.8627 -0.6732 -0.6020 +20197TIP3 H215215 5.064 1.672 21.181 -0.6955 0.4199 -0.0027 +20198TIP3 OH215216 9.041 0.780 20.896 -0.3248 -0.1683 0.4498 +20198TIP3 H115217 9.005 0.715 20.836 1.6653 -0.8289 -0.1247 +20198TIP3 H215218 9.018 0.748 20.983 1.0638 -2.0159 0.2041 +20199TIP3 OH215219 6.724 6.364 3.298 -0.5403 -0.3467 -0.0119 +20199TIP3 H115220 6.676 6.332 3.221 0.1751 0.9965 -1.0576 +20199TIP3 H215221 6.687 6.451 3.314 -0.3831 -0.4497 0.9062 +20200TIP3 OH215222 2.409 8.116 20.345 -0.3263 -0.0329 -0.0672 +20200TIP3 H115223 2.448 8.060 20.278 1.1636 -0.4887 1.1216 +20200TIP3 H215224 2.317 8.090 20.348 -0.3460 -0.2085 -1.7042 +20201TIP3 OH215225 11.097 4.295 0.051 -0.1068 0.1416 0.0253 +20201TIP3 H115226 11.095 4.288 -0.045 0.6368 -1.5551 0.0949 +20201TIP3 H215227 11.070 4.208 0.082 -1.0973 0.8916 1.3869 +20202TIP3 OH215228 2.394 2.779 19.425 -0.4475 0.6167 0.1076 +20202TIP3 H115229 2.349 2.808 19.346 -1.0565 0.3899 0.3609 +20202TIP3 H215230 2.336 2.712 19.461 0.3239 -0.0191 0.1926 +20203TIP3 OH215231 8.588 1.219 2.384 -0.4933 -0.0247 -0.0116 +20203TIP3 H115232 8.623 1.201 2.471 0.6548 -0.2083 -0.4935 +20203TIP3 H215233 8.570 1.313 2.384 -1.1438 -0.1434 0.6429 +20204TIP3 OH215234 7.296 3.287 3.739 0.1760 -1.0123 -0.2787 +20204TIP3 H115235 7.318 3.216 3.678 -0.7836 -1.4027 -0.1849 +20204TIP3 H215236 7.242 3.347 3.687 -1.3888 -1.7880 0.4023 +20205TIP3 OH215237 5.563 9.351 19.438 -0.1942 0.7868 0.0397 +20205TIP3 H115238 5.627 9.296 19.484 -1.8146 0.6618 2.3294 +20205TIP3 H215239 5.521 9.292 19.376 0.0198 0.1716 0.4715 +20206TIP3 OH215240 2.682 0.530 20.624 0.1762 0.5494 -0.2335 +20206TIP3 H115241 2.758 0.584 20.646 0.2029 0.6334 -0.5254 +20206TIP3 H215242 2.674 0.469 20.697 -0.4639 1.5963 0.6050 +20207TIP3 OH215243 9.982 1.914 19.799 -0.0187 0.6410 -0.1054 +20207TIP3 H115244 9.909 1.967 19.769 0.3036 0.0269 -2.0872 +20207TIP3 H215245 10.032 1.893 19.720 1.7587 0.2137 1.0509 +20208TIP3 OH215246 8.648 9.115 20.685 -0.4136 0.0116 -0.2152 +20208TIP3 H115247 8.692 9.179 20.742 -2.0023 0.4761 0.5281 +20208TIP3 H215248 8.636 9.161 20.602 1.7503 -0.6096 -0.9578 +20209TIP3 OH215249 6.923 7.420 22.172 0.6907 0.1244 -0.3334 +20209TIP3 H115250 6.932 7.389 22.262 2.5897 -2.6402 -1.3075 +20209TIP3 H215251 7.013 7.422 22.138 0.1296 2.0811 -1.9165 +20210TIP3 OH215252 3.943 9.814 3.151 -0.0924 0.5861 0.1432 +20210TIP3 H115253 3.942 9.719 3.145 -0.5950 0.6328 -0.6585 +20210TIP3 H215254 4.034 9.838 3.138 -0.2859 0.3298 -1.9279 +20211TIP3 OH215255 0.964 11.148 20.029 0.0446 -0.2273 -0.2210 +20211TIP3 H115256 0.882 11.101 20.040 0.0582 -0.3706 -0.7092 +20211TIP3 H215257 0.962 11.180 19.939 0.8164 -0.8136 -0.4598 +20212TIP3 OH215258 11.288 5.964 2.136 -0.4746 0.4080 -0.1540 +20212TIP3 H115259 11.327 5.995 2.055 2.9693 -0.1400 1.1230 +20212TIP3 H215260 11.263 5.873 2.118 -0.9656 0.6840 -0.9174 +20213TIP3 OH215261 0.852 1.230 19.404 -0.3021 0.3654 -0.1879 +20213TIP3 H115262 0.876 1.173 19.477 -0.3899 0.8273 0.2053 +20213TIP3 H215263 0.759 1.248 19.418 -0.0320 1.4521 0.2747 +20214TIP3 OH215264 2.108 4.785 2.893 0.8276 0.2699 0.5796 +20214TIP3 H115265 2.026 4.736 2.884 0.7223 0.2740 1.4081 +20214TIP3 H215266 2.103 4.853 2.826 0.4046 -0.0670 0.2599 +20215TIP3 OH215267 5.260 1.204 1.559 -0.1104 -0.0121 -0.2895 +20215TIP3 H115268 5.298 1.250 1.634 -0.5600 -0.2310 0.0751 +20215TIP3 H215269 5.228 1.122 1.595 -0.2929 -0.1354 -0.7324 +20216TIP3 OH215270 3.763 10.625 21.246 0.3079 -0.1833 0.3952 +20216TIP3 H115271 3.688 10.682 21.261 0.4991 0.3083 -0.4830 +20216TIP3 H215272 3.738 10.542 21.288 -0.3239 0.2633 0.9355 +20217TIP3 OH215273 8.410 6.058 2.715 -0.5129 0.3093 0.4521 +20217TIP3 H115274 8.479 6.042 2.650 0.8625 0.5283 1.8080 +20217TIP3 H215275 8.385 6.149 2.702 0.8499 0.8190 1.1940 +20218TIP3 OH215276 8.893 1.666 1.571 0.3880 -0.1353 0.2887 +20218TIP3 H115277 8.927 1.593 1.519 0.7243 0.2824 -0.0885 +20218TIP3 H215278 8.943 1.742 1.541 -1.6677 0.7528 -1.1412 +20219TIP3 OH215279 0.072 1.378 20.504 0.5509 0.1567 0.2880 +20219TIP3 H115280 0.019 1.440 20.556 -0.1262 -1.2749 1.3960 +20219TIP3 H215281 0.061 1.407 20.414 -0.1499 1.3476 0.7251 +20220TIP3 OH215282 4.335 4.392 0.796 -0.9277 0.5397 -0.5513 +20220TIP3 H115283 4.315 4.486 0.797 -0.2838 0.6948 -1.2223 +20220TIP3 H215284 4.402 4.383 0.728 0.1051 -0.1779 0.5242 +20221TIP3 OH215285 9.358 8.729 2.287 -0.3469 0.0436 -0.1122 +20221TIP3 H115286 9.421 8.660 2.266 0.2412 0.1911 1.1086 +20221TIP3 H215287 9.408 8.794 2.336 -0.9284 1.2967 -1.1313 +20222TIP3 OH215288 9.402 0.110 22.414 0.3056 -0.5210 0.2213 +20222TIP3 H115289 9.348 0.050 22.363 -0.9787 0.2185 0.6467 +20222TIP3 H215290 9.472 0.136 22.354 -0.7483 -0.2333 -0.9417 +20223TIP3 OH215291 5.283 7.956 21.363 0.5850 0.1603 0.2209 +20223TIP3 H115292 5.267 7.924 21.275 1.7199 2.0161 -0.7392 +20223TIP3 H215293 5.242 7.892 21.421 0.5954 -1.5818 -1.6111 +20224TIP3 OH215294 0.998 6.275 3.615 0.2937 -0.5233 -0.6561 +20224TIP3 H115295 0.912 6.313 3.594 0.5035 0.9048 0.9216 +20224TIP3 H215296 0.978 6.186 3.641 -0.5139 -0.7236 -1.8318 +20225TIP3 OH215297 4.469 4.557 20.436 0.7002 -0.4482 0.6859 +20225TIP3 H115298 4.376 4.573 20.424 0.5751 -0.3781 1.6931 +20225TIP3 H215299 4.510 4.598 20.360 0.0222 0.7838 0.9570 +20226TIP3 OH215300 10.938 3.491 0.945 -0.3241 0.2260 0.2283 +20226TIP3 H115301 10.899 3.532 1.022 -2.6011 -1.0872 -0.1573 +20226TIP3 H215302 10.868 3.491 0.880 0.2343 -2.3403 -0.4703 +20227TIP3 OH215303 3.583 5.466 2.328 0.2632 -0.3207 0.7277 +20227TIP3 H115304 3.535 5.473 2.410 -0.3957 0.3187 0.2947 +20227TIP3 H215305 3.659 5.522 2.339 0.1997 -0.2728 0.9150 +20228TIP3 OH215306 2.625 9.703 3.223 0.2421 -0.2386 -0.0863 +20228TIP3 H115307 2.537 9.672 3.245 0.7446 -2.0884 -0.5061 +20228TIP3 H215308 2.658 9.639 3.160 1.8922 0.4231 0.0558 +20229TIP3 OH215309 10.140 3.236 22.141 -0.3262 -0.1088 -0.2681 +20229TIP3 H115310 10.115 3.288 22.217 1.0502 0.8401 -0.4231 +20229TIP3 H215311 10.163 3.150 22.178 0.0416 0.2468 0.3510 +20230TIP3 OH215312 11.406 11.513 0.469 0.1790 0.0183 -0.0781 +20230TIP3 H115313 11.385 11.498 0.377 2.6924 -0.4481 -0.6437 +20230TIP3 H215314 11.441 11.602 0.471 -3.0643 1.4237 1.1169 +20231TIP3 OH215315 2.867 10.919 18.755 0.0131 0.3214 0.1275 +20231TIP3 H115316 2.937 10.880 18.807 0.2145 0.7428 0.1734 +20231TIP3 H215317 2.911 10.976 18.692 -0.2026 -0.4608 -0.7668 +20232TIP3 OH215318 1.557 3.174 20.673 -0.1422 -0.5201 0.5528 +20232TIP3 H115319 1.631 3.174 20.612 -0.3500 -2.3581 0.2593 +20232TIP3 H215320 1.531 3.266 20.679 0.9768 -0.0892 -0.7920 +20233TIP3 OH215321 0.782 1.747 21.306 -0.1413 -0.3115 -0.3073 +20233TIP3 H115322 0.797 1.686 21.234 -0.9721 0.7444 -1.4084 +20233TIP3 H215323 0.687 1.758 21.310 -0.0038 1.1671 -0.3895 +20234TIP3 OH215324 3.145 5.116 19.855 -0.3332 -0.1696 0.7261 +20234TIP3 H115325 3.090 5.169 19.913 1.8858 0.6802 2.1781 +20234TIP3 H215326 3.229 5.109 19.901 1.1351 -0.5530 -1.8188 +20235TIP3 OH215327 10.666 8.202 3.040 -0.3640 -0.4596 -0.5388 +20235TIP3 H115328 10.654 8.158 2.955 -0.9809 -0.2372 -0.5728 +20235TIP3 H215329 10.589 8.177 3.091 -1.7275 2.0801 -1.2190 +20236TIP3 OH215330 6.584 1.163 0.310 -0.3477 -0.5506 0.4279 +20236TIP3 H115331 6.625 1.241 0.347 2.0231 -0.5861 -1.7910 +20236TIP3 H215332 6.654 1.121 0.260 -2.8996 -1.0181 -3.1285 +20237TIP3 OH215333 4.164 11.146 20.206 -0.0728 0.4764 -0.1340 +20237TIP3 H115334 4.254 11.162 20.177 0.4748 -1.9673 -0.0214 +20237TIP3 H215335 4.109 11.183 20.136 1.1272 -0.9155 -1.8873 +20238TIP3 OH215336 8.248 2.156 19.038 -0.1314 0.0969 0.5126 +20238TIP3 H115337 8.179 2.223 19.033 -1.8049 -1.6105 -0.9545 +20238TIP3 H215338 8.258 2.125 18.947 2.4332 0.0900 0.7270 +20239TIP3 OH215339 7.039 9.115 19.468 0.4833 0.4615 0.1933 +20239TIP3 H115340 6.999 9.192 19.508 -0.1520 -0.0511 0.5507 +20239TIP3 H215341 7.070 9.146 19.383 0.1908 1.0971 0.3113 +20240TIP3 OH215342 3.879 5.333 20.517 0.6486 -0.8100 0.5053 +20240TIP3 H115343 3.969 5.323 20.484 0.8318 -2.3248 1.3625 +20240TIP3 H215344 3.882 5.414 20.568 1.4383 -0.6597 0.2439 +20241TIP3 OH215345 10.049 1.540 0.999 0.3315 0.3270 -0.3725 +20241TIP3 H115346 9.982 1.607 1.015 1.7095 1.6916 -0.0730 +20241TIP3 H215347 10.065 1.502 1.085 0.0080 0.0467 -0.4328 +20242TIP3 OH215348 9.493 4.136 2.933 0.7916 0.4478 -0.4238 +20242TIP3 H115349 9.525 4.161 2.846 1.4857 0.5770 -0.1405 +20242TIP3 H215350 9.424 4.072 2.916 0.9144 0.4824 -1.0730 +20243TIP3 OH215351 1.347 4.865 3.707 0.4007 0.0605 0.1560 +20243TIP3 H115352 1.405 4.938 3.728 -2.6260 2.1382 1.9187 +20243TIP3 H215353 1.301 4.893 3.627 -0.5731 -0.0105 0.6784 +20244TIP3 OH215354 10.483 9.331 19.829 0.0194 1.0704 -0.3084 +20244TIP3 H115355 10.495 9.423 19.851 -1.1337 1.0638 0.4597 +20244TIP3 H215356 10.389 9.320 19.819 0.1658 0.0541 -0.7866 +20245TIP3 OH215357 8.971 8.372 1.040 0.5777 0.8024 -0.1876 +20245TIP3 H115358 8.910 8.300 1.052 -1.5314 2.3762 -0.9557 +20245TIP3 H215359 9.056 8.330 1.027 -0.2719 -1.4514 1.0962 +20246TIP3 OH215360 2.972 10.317 20.967 -1.0432 -0.6311 -0.1807 +20246TIP3 H115361 2.955 10.290 20.876 1.3349 0.5309 -1.0767 +20246TIP3 H215362 3.067 10.309 20.976 -0.9726 1.2766 1.5076 +20247TIP3 OH215363 4.426 1.561 2.069 -0.1108 0.2552 -0.1164 +20247TIP3 H115364 4.445 1.472 2.099 -0.9859 0.2186 0.3473 +20247TIP3 H215365 4.503 1.612 2.095 0.6681 -0.4751 -0.9269 +20248TIP3 OH215366 2.810 3.134 2.935 -0.1780 0.9110 0.3624 +20248TIP3 H115367 2.765 3.151 2.852 2.5764 0.9706 -1.2588 +20248TIP3 H215368 2.829 3.220 2.970 2.1878 1.1004 -1.1234 +20249TIP3 OH215369 1.769 11.195 2.637 -0.5491 0.0127 0.0274 +20249TIP3 H115370 1.791 11.165 2.726 -0.6121 -0.2413 -0.0425 +20249TIP3 H215371 1.817 11.278 2.628 1.3575 -1.0827 -0.5405 +20250TIP3 OH215372 8.209 3.124 21.503 -1.0801 -0.2247 -0.3658 +20250TIP3 H115373 8.283 3.163 21.550 -0.3801 -2.1484 0.2172 +20250TIP3 H215374 8.146 3.103 21.572 -2.1668 1.2580 -0.8432 +20251TIP3 OH215375 8.576 9.977 2.049 0.5497 0.0901 -0.0827 +20251TIP3 H115376 8.616 10.059 2.077 -0.8893 0.8931 -0.3213 +20251TIP3 H215377 8.511 9.958 2.117 -0.7375 0.3777 -1.2098 +20252TIP3 OH215378 7.582 7.854 19.121 0.6997 0.3480 0.4557 +20252TIP3 H115379 7.561 7.929 19.066 -0.5890 -0.2118 0.1407 +20252TIP3 H215380 7.547 7.878 19.208 0.9829 0.4330 0.5457 +20253TIP3 OH215381 2.730 4.375 1.631 0.0240 -0.5681 -0.8515 +20253TIP3 H115382 2.675 4.318 1.685 -2.4030 0.1487 -2.4035 +20253TIP3 H215383 2.712 4.463 1.663 0.6362 -0.3462 -1.1013 +20254TIP3 OH215384 4.882 9.390 21.916 0.4543 -0.3170 -0.5954 +20254TIP3 H115385 4.822 9.457 21.948 0.7021 -0.9948 1.4129 +20254TIP3 H215386 4.959 9.439 21.886 1.1021 0.3371 1.8871 +20255TIP3 OH215387 9.965 9.448 2.372 -0.0867 0.0905 -0.6656 +20255TIP3 H115388 9.873 9.464 2.351 -0.2212 -1.0319 -1.0003 +20255TIP3 H215389 9.998 9.397 2.298 -0.0558 -2.2470 0.8330 +20256TIP3 OH215390 4.071 4.608 19.668 0.3389 0.7666 0.2486 +20256TIP3 H115391 4.144 4.669 19.675 -0.4560 1.6037 1.7712 +20256TIP3 H215392 4.012 4.648 19.604 0.4418 0.9500 0.2662 +20257TIP3 OH215393 10.387 7.595 3.131 -0.0707 -0.7465 -0.3335 +20257TIP3 H115394 10.353 7.632 3.049 0.0721 1.7691 0.6538 +20257TIP3 H215395 10.482 7.593 3.119 -0.0833 -0.8730 -0.4120 +20258TIP3 OH215396 0.130 11.472 19.522 0.0578 0.3323 -0.3099 +20258TIP3 H115397 0.059 11.500 19.580 0.6998 -2.3380 2.0463 +20258TIP3 H215398 0.209 11.485 19.575 1.0024 0.3627 -1.6948 +20259TIP3 OH215399 4.915 10.740 19.608 -0.1661 0.4127 0.2898 +20259TIP3 H115400 4.964 10.818 19.636 0.4978 0.8170 -1.8287 +20259TIP3 H215401 4.825 10.771 19.598 0.2971 1.2461 -1.6340 +20260TIP3 OH215402 10.260 9.423 20.581 -0.2183 0.2501 -0.1082 +20260TIP3 H115403 10.212 9.467 20.651 0.0359 0.0094 0.2193 +20260TIP3 H215404 10.294 9.343 20.621 3.6188 2.0875 0.7963 +20261TIP3 OH215405 7.736 5.699 2.340 0.3029 -0.2184 0.1694 +20261TIP3 H115406 7.741 5.761 2.412 -0.1439 -1.1739 1.0465 +20261TIP3 H215407 7.762 5.615 2.378 -0.0529 -0.7659 -0.7485 +20262TIP3 OH215408 2.586 7.495 20.080 0.4282 0.1319 0.0096 +20262TIP3 H115409 2.648 7.452 20.022 1.6995 0.8448 0.8029 +20262TIP3 H215410 2.582 7.438 20.157 0.6643 0.4586 0.2661 +20263TIP3 OH215411 3.944 3.130 2.726 0.3215 -0.1851 0.1104 +20263TIP3 H115412 4.016 3.071 2.747 0.0386 -0.9751 -1.0676 +20263TIP3 H215413 3.876 3.109 2.790 1.0144 0.4100 1.0864 +20264TIP3 OH215414 9.067 9.620 0.165 -0.2106 -0.6457 0.1582 +20264TIP3 H115415 9.103 9.554 0.226 1.8483 0.8677 0.6940 +20264TIP3 H215416 9.142 9.675 0.143 -1.8947 1.6894 -0.0761 +20265TIP3 OH215417 11.268 4.899 1.262 -0.2613 0.0829 0.1266 +20265TIP3 H115418 11.349 4.882 1.213 -0.3695 -1.6098 0.4778 +20265TIP3 H215419 11.222 4.964 1.209 0.4728 -0.3275 -1.0672 +20266TIP3 OH215420 10.211 1.053 3.069 -0.0292 -0.7721 -0.2996 +20266TIP3 H115421 10.163 0.988 3.121 -2.0126 0.9418 0.1462 +20266TIP3 H215422 10.159 1.133 3.077 1.4829 0.4733 -2.1085 +20267TIP3 OH215423 1.658 5.101 22.430 0.2898 0.3344 -0.1760 +20267TIP3 H115424 1.622 5.178 22.386 -0.0393 -0.6693 -1.7498 +20267TIP3 H215425 1.586 5.038 22.430 0.8215 -0.2852 0.3125 +20268TIP3 OH215426 10.837 2.344 20.780 -0.4571 -0.0133 0.5279 +20268TIP3 H115427 10.778 2.364 20.708 -0.1121 0.2502 0.3144 +20268TIP3 H215428 10.866 2.254 20.762 -1.6892 -0.5832 1.2715 +20269TIP3 OH215429 9.552 6.148 20.907 0.2600 0.0307 0.5026 +20269TIP3 H115430 9.583 6.129 20.819 -0.2885 1.1052 0.0607 +20269TIP3 H215431 9.632 6.155 20.959 0.5956 -0.4561 0.0607 +20270TIP3 OH215432 1.392 3.717 0.504 -0.1432 0.2455 -0.2728 +20270TIP3 H115433 1.407 3.681 0.592 0.6073 1.0028 -0.0640 +20270TIP3 H215434 1.328 3.659 0.464 -2.6568 1.4061 1.7829 +20271TIP3 OH215435 5.470 9.988 22.212 -0.0105 -0.1920 1.0316 +20271TIP3 H115436 5.513 10.046 22.149 -1.1789 0.4139 0.7537 +20271TIP3 H215437 5.519 9.999 22.293 0.6645 0.0936 0.5902 +20272TIP3 OH215438 9.774 10.463 19.592 -0.0373 1.0399 0.1655 +20272TIP3 H115439 9.750 10.518 19.666 -0.6224 -0.5538 1.2292 +20272TIP3 H215440 9.858 10.423 19.618 0.1062 1.0153 -0.3331 +20273TIP3 OH215441 0.746 2.063 18.939 0.1886 -0.6594 -0.0352 +20273TIP3 H115442 0.724 1.994 19.001 1.0793 0.0312 1.1021 +20273TIP3 H215443 0.690 2.137 18.964 1.0443 -0.1430 0.4601 +20274TIP3 OH215444 9.426 1.442 21.395 0.0444 0.3676 0.2274 +20274TIP3 H115445 9.432 1.517 21.337 1.8074 0.2758 0.2472 +20274TIP3 H215446 9.449 1.367 21.341 0.4770 0.1290 0.7291 +20275TIP3 OH215447 5.101 8.901 0.140 -0.5484 0.3080 -0.3711 +20275TIP3 H115448 5.115 8.883 0.233 -2.3663 -0.8204 -0.2676 +20275TIP3 H215449 5.161 8.842 0.094 1.2336 1.7218 0.0532 +20276TIP3 OH215450 2.709 8.820 3.443 -0.2140 0.0919 -0.2878 +20276TIP3 H115451 2.740 8.885 3.379 1.3122 1.5184 1.7339 +20276TIP3 H215452 2.783 8.761 3.454 -0.3605 0.0163 0.3239 +20277TIP3 OH215453 9.612 1.638 2.943 -0.4457 -0.5303 -0.1723 +20277TIP3 H115454 9.662 1.643 3.024 -1.5382 -1.2175 0.5554 +20277TIP3 H215455 9.574 1.726 2.932 0.8940 0.0158 -0.7565 +20278TIP3 OH215456 0.056 5.041 21.120 0.0224 -0.7110 0.0753 +20278TIP3 H115457 0.012 5.125 21.135 0.2822 -0.5604 0.0096 +20278TIP3 H215458 -0.013 4.976 21.125 -0.0467 -0.5844 1.0531 +20279TIP3 OH215459 3.391 6.553 2.363 0.3260 -0.2643 -0.1962 +20279TIP3 H115460 3.396 6.507 2.278 -1.3130 0.1455 -0.5455 +20279TIP3 H215461 3.396 6.483 2.428 -0.7953 -0.8367 -0.6977 +20280TIP3 OH215462 3.851 3.237 22.415 -0.0811 -0.5384 0.4736 +20280TIP3 H115463 3.931 3.206 22.372 0.4301 1.1747 0.1436 +20280TIP3 H215464 3.875 3.320 22.455 -1.6344 -0.1315 0.6396 +20281TIP3 OH215465 1.223 8.887 20.034 -0.3902 0.0501 -0.1250 +20281TIP3 H115466 1.202 8.799 20.066 -1.0512 1.0424 2.4607 +20281TIP3 H215467 1.318 8.895 20.044 0.0086 -1.0356 -2.4184 +20282TIP3 OH215468 3.421 3.099 0.808 -0.1550 -0.5372 0.0018 +20282TIP3 H115469 3.345 3.147 0.774 -0.5922 -1.5132 -0.4444 +20282TIP3 H215470 3.450 3.150 0.884 -0.2901 0.6893 -0.7430 +20283TIP3 OH215471 0.376 10.307 1.221 0.0241 -0.3583 0.3265 +20283TIP3 H115472 0.366 10.402 1.219 -1.8500 -0.5293 0.3220 +20283TIP3 H215473 0.427 10.291 1.301 1.1114 0.6770 -0.1273 +20284TIP3 OH215474 8.125 5.970 2.161 -0.8923 -0.3638 -0.3436 +20284TIP3 H115475 8.055 5.955 2.096 -1.1173 1.3500 -0.5459 +20284TIP3 H215476 8.139 6.064 2.159 -1.7528 -0.0477 2.9736 +20285TIP3 OH215477 6.346 9.243 0.971 0.1902 0.0503 0.4879 +20285TIP3 H115478 6.410 9.247 0.900 0.5016 -0.1506 0.7519 +20285TIP3 H215479 6.280 9.309 0.948 -0.3283 -0.7988 -0.5737 +20286TIP3 OH215480 4.516 4.586 3.570 -0.0919 0.3191 0.3651 +20286TIP3 H115481 4.570 4.659 3.542 0.9009 -0.0427 1.2496 +20286TIP3 H215482 4.575 4.532 3.624 -0.8218 -1.0591 -0.1510 +20287TIP3 OH215483 11.198 1.929 21.646 0.1607 -0.2298 0.0757 +20287TIP3 H115484 11.247 1.977 21.713 1.5648 -2.0828 0.4612 +20287TIP3 H215485 11.135 1.876 21.696 0.0931 -0.4060 -0.1931 +20288TIP3 OH215486 3.957 7.625 2.238 -0.3707 0.0102 0.5583 +20288TIP3 H115487 4.031 7.646 2.181 0.1168 -0.7328 0.8952 +20288TIP3 H215488 3.916 7.709 2.257 0.8238 0.5267 0.9461 +20289TIP3 OH215489 4.511 7.322 3.029 0.5326 0.4047 0.3923 +20289TIP3 H115490 4.518 7.398 2.972 1.2395 1.8121 2.2517 +20289TIP3 H215491 4.420 7.294 3.021 -0.1211 2.3088 0.6917 +20290TIP3 OH215492 2.905 11.325 19.969 -0.2121 -0.0785 -0.0751 +20290TIP3 H115493 2.963 11.250 19.956 0.3599 0.1219 1.2241 +20290TIP3 H215494 2.892 11.331 20.063 0.6180 2.0768 -0.0299 +20291TIP3 OH215495 0.754 0.956 22.055 0.2151 0.3202 -0.2284 +20291TIP3 H115496 0.826 0.940 22.117 -0.6191 1.7695 1.1699 +20291TIP3 H215497 0.718 0.869 22.039 0.7785 -0.1559 0.9267 +20292TIP3 OH215498 3.694 11.439 2.751 -0.3902 -0.3628 -0.2264 +20292TIP3 H115499 3.711 11.357 2.704 -0.6954 -0.4155 -0.2430 +20292TIP3 H215500 3.781 11.471 2.775 0.1035 1.3893 -3.6952 +20293TIP3 OH215501 11.092 7.179 1.643 -0.0192 -0.1354 -0.1007 +20293TIP3 H115502 11.016 7.147 1.691 0.2564 -0.1556 0.3297 +20293TIP3 H215503 11.154 7.106 1.644 -0.8660 -0.9789 -2.4678 +20294TIP3 OH215504 6.014 6.696 21.966 0.6691 0.2795 -0.0014 +20294TIP3 H115505 5.938 6.666 21.917 1.4692 -0.8667 -0.5909 +20294TIP3 H215506 6.060 6.616 21.991 1.4904 0.9294 0.6518 +20295TIP3 OH215507 9.426 9.605 19.952 -0.5297 0.5045 -0.5822 +20295TIP3 H115508 9.355 9.541 19.960 0.1675 -0.3546 -1.0790 +20295TIP3 H215509 9.404 9.673 20.015 -2.4445 0.8792 -1.5612 +20296TIP3 OH215510 4.487 1.718 0.212 0.6210 0.1564 -0.1354 +20296TIP3 H115511 4.508 1.798 0.164 0.5988 -0.2265 -0.7915 +20296TIP3 H215512 4.528 1.731 0.298 2.6373 -0.0840 -1.0002 +20297TIP3 OH215513 8.185 6.405 21.758 -0.5977 0.5441 0.3718 +20297TIP3 H115514 8.218 6.385 21.846 -0.7598 2.0642 0.8151 +20297TIP3 H215515 8.244 6.359 21.699 0.1563 0.3373 1.2558 +20298TIP3 OH215516 4.752 2.107 2.564 -0.0518 -0.3916 -0.4708 +20298TIP3 H115517 4.794 2.188 2.591 -1.9048 0.4685 -0.0341 +20298TIP3 H215518 4.740 2.116 2.469 -1.0202 0.2377 -0.2973 +20299TIP3 OH215519 4.142 6.464 22.053 -0.0312 0.3599 0.2353 +20299TIP3 H115520 4.188 6.472 21.969 0.3852 0.8760 0.5015 +20299TIP3 H215521 4.079 6.537 22.052 -1.0076 -0.4709 -0.2200 +20300TIP3 OH215522 1.500 1.067 20.511 -0.3203 -0.0186 -0.1778 +20300TIP3 H115523 1.481 1.123 20.586 -1.7457 -0.0561 -0.4806 +20300TIP3 H215524 1.539 1.126 20.446 -0.5852 0.3538 -0.0023 +20301TIP3 OH215525 8.606 3.958 3.068 -0.8675 0.2413 0.3598 +20301TIP3 H115526 8.626 4.042 3.111 -0.3867 -0.0279 0.6682 +20301TIP3 H215527 8.550 3.912 3.131 0.2770 -0.3776 0.9535 +20302TIP3 OH215528 11.377 0.197 0.309 -0.3878 0.2863 0.1126 +20302TIP3 H115529 11.297 0.229 0.351 -0.5107 0.5731 -0.3303 +20302TIP3 H215530 11.442 0.196 0.379 -0.5627 0.8530 0.2848 +20303TIP3 OH215531 3.011 6.407 22.004 0.2373 -0.1633 -0.8886 +20303TIP3 H115532 3.005 6.336 21.940 -0.5308 -2.2725 1.3380 +20303TIP3 H215533 2.920 6.435 22.017 0.3488 -0.0021 -0.4530 +20304TIP3 OH215534 4.162 11.282 1.981 0.3172 -0.1928 0.3841 +20304TIP3 H115535 4.215 11.354 2.015 0.0520 0.2825 -0.1887 +20304TIP3 H215536 4.101 11.262 2.052 -0.3567 0.9145 0.1398 +20305TIP3 OH215537 11.056 5.937 18.727 0.0524 -0.1373 0.5180 +20305TIP3 H115538 11.014 5.908 18.646 1.5106 1.4903 -0.9153 +20305TIP3 H215539 11.123 5.870 18.744 -0.9820 -1.0645 1.0317 +20306TIP3 OH215540 7.916 8.906 21.430 0.0044 0.2502 -0.0211 +20306TIP3 H115541 7.863 8.869 21.360 -0.6238 1.2802 -0.1191 +20306TIP3 H215542 7.856 8.913 21.505 0.3697 0.1845 0.2834 +20307TIP3 OH215543 5.748 7.652 18.595 0.0022 0.5126 -0.0081 +20307TIP3 H115544 5.766 7.745 18.583 0.6072 0.5632 1.1771 +20307TIP3 H215545 5.771 7.634 18.686 -0.9762 -0.5974 0.0562 +20308TIP3 OH215546 0.657 3.985 3.469 0.3082 -0.1881 0.4108 +20308TIP3 H115547 0.592 3.915 3.480 1.0238 -0.7600 1.0788 +20308TIP3 H215548 0.710 3.956 3.395 0.3569 -0.1527 0.4324 +20309TIP3 OH215549 5.078 7.024 22.423 -0.1481 -0.3016 0.1795 +20309TIP3 H115550 5.133 6.952 22.455 -0.3241 -0.4560 0.1292 +20309TIP3 H215551 5.071 7.010 22.329 0.8478 0.4714 -0.0393 +20310TIP3 OH215552 0.664 2.561 1.760 -0.4919 0.1343 0.0491 +20310TIP3 H115553 0.684 2.603 1.844 0.4567 -0.7322 0.2803 +20310TIP3 H215554 0.746 2.519 1.735 -1.1105 -0.6326 -0.7121 +20311TIP3 OH215555 4.319 1.451 20.119 -0.0533 0.4053 -0.3217 +20311TIP3 H115556 4.340 1.447 20.212 -0.8728 -1.7704 -0.1647 +20311TIP3 H215557 4.235 1.496 20.114 0.1722 0.8561 -0.0524 +20312TIP3 OH215558 1.136 2.305 21.199 -0.5260 0.3030 0.1553 +20312TIP3 H115559 1.218 2.262 21.222 0.6839 1.7094 -1.2930 +20312TIP3 H215560 1.070 2.262 21.253 1.1379 -0.9343 1.2871 +20313TIP3 OH215561 7.116 5.468 1.750 0.0059 -0.1753 0.3863 +20313TIP3 H115562 7.033 5.457 1.704 -0.2115 1.2970 0.3631 +20313TIP3 H215563 7.102 5.425 1.835 -0.6059 -0.3963 0.1805 +20314TIP3 OH215564 3.377 0.945 21.777 -0.2883 -0.2554 0.1566 +20314TIP3 H115565 3.339 1.015 21.829 -0.8422 -0.4301 -0.0042 +20314TIP3 H215566 3.319 0.937 21.701 1.1496 0.7876 -1.0997 +20315TIP3 OH215567 10.748 9.553 1.789 -0.2210 -0.3497 0.2285 +20315TIP3 H115568 10.717 9.569 1.700 -1.0188 -0.7692 0.4224 +20315TIP3 H215569 10.803 9.475 1.782 0.3703 0.0769 -0.0201 +20316TIP3 OH215570 2.887 8.652 19.917 0.2266 -0.1008 0.0112 +20316TIP3 H115571 2.939 8.702 19.980 0.7217 -1.4844 0.7252 +20316TIP3 H215572 2.804 8.636 19.962 0.3333 -0.5239 0.0584 +20317TIP3 OH215573 7.230 4.211 20.168 0.6002 -0.3572 0.1281 +20317TIP3 H115574 7.167 4.140 20.182 0.4005 -0.6399 -1.8743 +20317TIP3 H215575 7.186 4.289 20.201 -0.5129 -0.6707 -0.5768 +20318TIP3 OH215576 7.365 3.111 3.547 -0.0360 0.3154 -0.4713 +20318TIP3 H115577 7.415 3.045 3.595 0.7824 2.5574 1.9697 +20318TIP3 H215578 7.362 3.078 3.457 3.4934 -1.2630 -0.1754 +20319TIP3 OH215579 8.795 4.249 3.480 -0.0297 -0.1877 0.2315 +20319TIP3 H115580 8.844 4.320 3.523 -1.7131 1.0496 0.2158 +20319TIP3 H215581 8.796 4.272 3.387 -0.6559 -0.1329 0.2351 +20320TIP3 OH215582 9.255 1.284 1.478 0.5641 0.4516 0.2771 +20320TIP3 H115583 9.238 1.322 1.564 -1.2778 1.7686 -0.5792 +20320TIP3 H215584 9.301 1.353 1.430 1.3648 -0.1821 0.1218 +20321TIP3 OH215585 2.332 0.523 19.155 0.3967 -0.2414 0.0921 +20321TIP3 H115586 2.389 0.484 19.088 0.5630 1.1542 -0.6046 +20321TIP3 H215587 2.391 0.576 19.209 0.0104 -0.1066 0.3847 +20322TIP3 OH215588 1.318 4.093 22.218 0.2009 0.3771 0.2398 +20322TIP3 H115589 1.256 4.088 22.145 -0.2166 -2.0235 0.6732 +20322TIP3 H215590 1.279 4.156 22.279 -0.6857 0.5472 -0.4869 +20323TIP3 OH215591 9.359 11.277 1.299 -0.5286 -0.1830 0.1102 +20323TIP3 H115592 9.358 11.370 1.321 -4.8116 0.6017 -2.2822 +20323TIP3 H215593 9.395 11.274 1.210 1.2046 -1.1163 0.8066 +20324TIP3 OH215594 10.044 5.319 22.346 -0.0870 -0.1131 0.4603 +20324TIP3 H115595 9.955 5.306 22.312 0.2371 0.1378 -0.5033 +20324TIP3 H215596 10.088 5.371 22.278 0.4577 0.7526 1.4501 +20325TIP3 OH215597 2.740 2.560 21.989 -0.0535 -0.5109 0.1254 +20325TIP3 H115598 2.746 2.652 21.962 -0.2855 -0.5447 -0.0400 +20325TIP3 H215599 2.776 2.559 22.078 1.2843 -0.4982 -0.3818 +20326TIP3 OH215600 5.574 8.922 21.422 0.0102 -0.4983 -0.0351 +20326TIP3 H115601 5.592 8.833 21.391 -1.4537 -1.1399 0.8420 +20326TIP3 H215602 5.587 8.916 21.517 2.3641 0.8915 -0.1950 +20327TIP3 OH215603 5.217 11.268 3.892 0.7439 -0.3719 -0.1303 +20327TIP3 H115604 5.181 11.192 3.847 0.1214 -0.2683 0.1814 +20327TIP3 H215605 5.176 11.343 3.849 -0.6851 -0.2980 1.2662 +20328TIP3 OH215606 2.734 0.471 18.556 0.8822 0.3929 -0.3951 +20328TIP3 H115607 2.828 0.486 18.568 1.8702 -4.0930 -0.9586 +20328TIP3 H215608 2.722 0.472 18.461 0.2675 1.1694 -0.3210 +20329TIP3 OH215609 8.562 5.993 3.762 0.0598 0.1884 -0.4567 +20329TIP3 H115610 8.599 5.906 3.747 -0.7543 -0.0369 -1.2068 +20329TIP3 H215611 8.617 6.030 3.831 0.0796 -1.1389 0.2849 +20330TIP3 OH215612 0.187 5.241 22.369 -0.0520 0.1354 0.0878 +20330TIP3 H115613 0.195 5.293 22.449 0.2198 0.9730 -0.4738 +20330TIP3 H215614 0.093 5.222 22.363 0.0305 -0.7090 1.0705 +20331TIP3 OH215615 1.123 2.074 21.559 0.5476 -0.3691 0.0627 +20331TIP3 H115616 1.049 2.014 21.575 0.3502 -0.2665 -0.4577 +20331TIP3 H215617 1.200 2.024 21.586 0.6230 -1.7118 -2.3913 +20332TIP3 OH215618 4.281 6.076 0.849 -0.1086 -0.0649 0.1978 +20332TIP3 H115619 4.247 5.987 0.843 -1.4699 0.4188 0.2164 +20332TIP3 H215620 4.237 6.122 0.777 0.6299 0.5784 0.1473 +20333TIP3 OH215621 2.984 11.210 1.641 0.5244 -0.0496 0.3176 +20333TIP3 H115622 3.076 11.234 1.652 0.6604 -1.0907 2.0075 +20333TIP3 H215623 2.968 11.149 1.713 -1.4358 -0.0633 -0.0903 +20334TIP3 OH215624 3.329 7.331 1.049 -0.7935 0.0713 0.1262 +20334TIP3 H115625 3.282 7.301 1.127 1.0960 -1.1364 0.8986 +20334TIP3 H215626 3.315 7.262 0.985 0.5429 -0.7491 0.6590 +20335TIP3 OH215627 1.235 3.885 1.203 0.3874 0.2617 0.4686 +20335TIP3 H115628 1.270 3.817 1.146 -0.9839 0.0334 -0.1524 +20335TIP3 H215629 1.141 3.884 1.186 -0.0156 0.4967 2.4290 +20336TIP3 OH215630 3.211 4.661 3.030 -0.2497 -0.3079 -0.2376 +20336TIP3 H115631 3.175 4.741 2.991 0.2268 -0.3814 -0.8525 +20336TIP3 H215632 3.136 4.619 3.073 -0.3482 0.8787 0.8245 +20337TIP3 OH215633 6.969 5.537 1.365 -0.5980 0.4293 -0.3116 +20337TIP3 H115634 6.943 5.486 1.288 1.0668 -0.5120 -0.2951 +20337TIP3 H215635 7.055 5.572 1.342 0.1859 -0.3325 1.3107 +20338TIP3 OH215636 4.570 2.749 19.012 0.0006 0.0617 -0.2393 +20338TIP3 H115637 4.663 2.771 19.017 -0.1299 0.5816 -0.0472 +20338TIP3 H215638 4.533 2.813 18.953 0.5236 -2.8003 -4.0872 +20339TIP3 OH215639 7.054 0.388 21.912 -0.4215 0.1897 0.2949 +20339TIP3 H115640 7.140 0.417 21.883 -0.0207 -0.1150 1.1377 +20339TIP3 H215641 7.020 0.338 21.839 -0.0371 0.6171 -0.1841 +20340TIP3 OH215642 4.822 6.364 22.161 -0.3795 -0.6739 0.3836 +20340TIP3 H115643 4.763 6.344 22.089 0.1692 0.7295 -0.5028 +20340TIP3 H215644 4.910 6.348 22.126 -0.1136 -0.1331 0.7855 +20341TIP3 OH215645 2.943 9.817 1.821 0.0007 -0.2300 0.2122 +20341TIP3 H115646 2.964 9.817 1.914 0.3896 -0.5203 0.1232 +20341TIP3 H215647 2.848 9.807 1.818 0.0329 -0.6441 0.5670 +20342TIP3 OH215648 2.388 8.244 22.496 0.5236 0.3460 0.3321 +20342TIP3 H115649 2.312 8.270 22.548 1.4651 1.1653 1.3328 +20342TIP3 H215650 2.443 8.323 22.493 1.5042 -0.3333 -0.0843 +20343TIP3 OH215651 10.671 2.918 19.713 -0.0630 -0.0915 -0.2104 +20343TIP3 H115652 10.730 2.980 19.669 -0.3303 -0.7575 -1.5571 +20343TIP3 H215653 10.587 2.931 19.669 -0.2321 -1.0960 -0.1902 +20344TIP3 OH215654 4.994 2.138 1.798 0.0123 -0.0902 0.2090 +20344TIP3 H115655 4.916 2.105 1.754 -0.0133 0.9384 -0.5534 +20344TIP3 H215656 4.971 2.227 1.824 0.6020 -0.1179 0.8570 +20345TIP3 OH215657 10.501 1.750 21.082 -0.0436 -0.2079 0.7530 +20345TIP3 H115658 10.432 1.747 21.148 0.7373 -2.2429 1.5679 +20345TIP3 H215659 10.547 1.666 21.092 2.1695 0.8144 -0.1397 +20346TIP3 OH215660 1.816 2.815 3.768 0.1012 0.5748 0.3309 +20346TIP3 H115661 1.843 2.898 3.807 0.1359 0.0633 1.4423 +20346TIP3 H215662 1.886 2.794 3.706 -0.2655 1.7154 -0.4881 +20347TIP3 OH215663 1.502 10.856 20.103 -0.3883 -0.2339 0.1691 +20347TIP3 H115664 1.476 10.797 20.032 -1.2973 -0.9413 1.0570 +20347TIP3 H215665 1.423 10.907 20.122 0.1432 0.6722 -0.0044 +20348TIP3 OH215666 3.693 8.552 19.714 -0.1419 -0.4053 0.1455 +20348TIP3 H115667 3.604 8.575 19.739 0.1835 0.2870 0.7078 +20348TIP3 H215668 3.730 8.509 19.791 -0.4313 -2.0189 -0.5621 +20349TIP3 OH215669 0.829 3.135 22.419 0.1241 -0.2381 0.0793 +20349TIP3 H115670 0.798 3.120 22.330 -0.4009 -1.0078 0.3778 +20349TIP3 H215671 0.769 3.085 22.474 -0.2177 1.1078 0.9649 +20350TIP3 OH215672 7.626 6.000 19.896 0.6432 -0.4392 -0.3897 +20350TIP3 H115673 7.707 6.009 19.945 0.6556 1.3793 -0.6837 +20350TIP3 H215674 7.581 6.084 19.907 -1.3500 -1.4979 0.0054 +20351TIP3 OH215675 3.880 1.952 3.692 0.3403 0.4367 -0.0700 +20351TIP3 H115676 3.804 2.009 3.681 0.2250 0.5465 1.1171 +20351TIP3 H215677 3.944 2.006 3.739 0.5738 -0.1219 0.2732 +20352TIP3 OH215678 2.151 1.560 3.238 0.0039 -0.0479 -0.0061 +20352TIP3 H115679 2.109 1.490 3.290 0.8918 0.3097 1.2385 +20352TIP3 H215680 2.215 1.514 3.184 -0.3262 -0.3385 -0.1537 +20353TIP3 OH215681 0.761 10.786 2.429 0.5393 0.4373 0.2634 +20353TIP3 H115682 0.717 10.869 2.451 1.0245 0.3356 1.7370 +20353TIP3 H215683 0.854 10.807 2.432 0.6473 0.0379 -0.2216 +20354TIP3 OH215684 10.485 2.665 2.821 -0.4193 -0.0476 0.1161 +20354TIP3 H115685 10.424 2.621 2.880 1.3974 -0.3610 1.8645 +20354TIP3 H215686 10.466 2.629 2.735 -0.8869 -2.1476 1.0448 +20355TIP3 OH215687 4.048 8.980 2.120 0.3129 0.5282 -0.2341 +20355TIP3 H115688 3.999 8.942 2.194 0.3518 -1.0468 -0.9612 +20355TIP3 H215689 4.137 8.948 2.132 0.8652 2.2020 0.2953 +20356TIP3 OH215690 2.140 7.763 2.034 0.2854 -0.1205 0.5855 +20356TIP3 H115691 2.071 7.811 1.989 0.9630 -1.1068 -1.6228 +20356TIP3 H215692 2.196 7.832 2.072 -0.0359 0.7938 -0.5361 +20357TIP3 OH215693 2.679 2.906 3.148 -0.1420 0.4161 -0.2412 +20357TIP3 H115694 2.689 2.855 3.067 0.7596 2.2281 -1.3310 +20357TIP3 H215695 2.760 2.889 3.196 -0.5039 -0.3449 0.1204 +20358TIP3 OH215696 10.653 8.525 21.516 -0.1711 -0.5834 -0.0993 +20358TIP3 H115697 10.587 8.579 21.560 -0.1986 -1.0675 0.4637 +20358TIP3 H215698 10.602 8.459 21.469 -0.1085 -0.5876 -0.1604 +20359TIP3 OH215699 7.480 7.506 20.071 -0.0525 0.4219 -0.5548 +20359TIP3 H115700 7.555 7.550 20.031 -0.2680 -0.2362 -1.7176 +20359TIP3 H215701 7.518 7.441 20.130 0.2797 0.2548 -0.9596 +20360TIP3 OH215702 0.034 0.868 21.046 -0.1643 -0.2633 -0.1128 +20360TIP3 H115703 -0.048 0.847 21.000 0.1795 0.1253 -0.9161 +20360TIP3 H215704 0.056 0.956 21.015 -0.1348 0.1716 1.1152 +20361TIP3 OH215705 9.401 4.593 0.617 0.3823 -0.2302 0.2784 +20361TIP3 H115706 9.317 4.581 0.572 0.2461 2.0770 -0.2180 +20361TIP3 H215707 9.416 4.510 0.663 -0.7157 -1.7738 -1.9686 +20362TIP3 OH215708 4.336 3.386 3.700 0.3594 -0.6089 -0.1656 +20362TIP3 H115709 4.406 3.326 3.675 0.4845 -0.6005 0.1513 +20362TIP3 H215710 4.284 3.397 3.621 2.0535 1.2514 -1.0879 +20363TIP3 OH215711 5.024 4.690 19.146 0.0762 0.1541 0.1199 +20363TIP3 H115712 5.038 4.686 19.240 -0.6432 0.3085 0.2379 +20363TIP3 H215713 5.090 4.632 19.109 1.2994 1.1919 0.6203 +20364TIP3 OH215714 6.663 9.363 0.021 0.6139 0.1537 -0.2825 +20364TIP3 H115715 6.736 9.373 0.083 0.6335 0.6558 -0.3862 +20364TIP3 H215716 6.683 9.424 -0.049 0.6579 -0.5061 -0.8529 +20365TIP3 OH215717 4.864 10.120 19.483 -0.5443 -0.5711 0.6591 +20365TIP3 H115718 4.859 10.198 19.429 1.0779 -1.4139 -0.8188 +20365TIP3 H215719 4.775 10.108 19.516 -1.1864 0.9680 -0.3925 +20366TIP3 OH215720 3.176 6.152 1.383 0.0974 0.2532 -0.0340 +20366TIP3 H115721 3.107 6.102 1.428 0.0626 0.0547 -0.3075 +20366TIP3 H215722 3.203 6.096 1.310 -0.5957 1.0421 -0.9124 +20367TIP3 OH215723 11.157 0.990 21.653 0.0089 -1.1156 -0.2168 +20367TIP3 H115724 11.097 0.986 21.579 0.4494 -0.1372 -0.6361 +20367TIP3 H215725 11.238 1.024 21.617 0.0619 -0.0958 0.8205 +20368TIP3 OH215726 0.565 5.971 2.843 0.0336 -1.1598 -0.1617 +20368TIP3 H115727 0.644 5.919 2.858 0.8200 0.4728 1.9231 +20368TIP3 H215728 0.495 5.921 2.886 -0.0702 -2.4399 -1.7165 +20369TIP3 OH215729 1.501 6.591 1.729 0.1849 0.1113 -0.2021 +20369TIP3 H115730 1.468 6.664 1.781 -1.3441 -2.1583 2.2820 +20369TIP3 H215731 1.432 6.573 1.666 -0.0718 -0.0781 0.1335 +20370TIP3 OH215732 8.389 1.897 2.350 0.5149 0.2772 0.0692 +20370TIP3 H115733 8.402 1.964 2.282 -1.9917 -1.2218 -2.0777 +20370TIP3 H215734 8.382 1.815 2.302 1.7891 -1.3580 2.4823 +20371TIP3 OH215735 5.567 2.586 19.747 0.3502 -0.6563 0.0153 +20371TIP3 H115736 5.657 2.615 19.764 0.4324 -0.6217 -0.4751 +20371TIP3 H215737 5.519 2.667 19.734 0.4589 -0.7072 -0.7534 +20372TIP3 OH215738 1.021 7.280 21.712 0.3089 0.6997 0.0699 +20372TIP3 H115739 1.080 7.268 21.637 -0.1660 1.9204 -0.5336 +20372TIP3 H215740 1.073 7.331 21.775 1.0401 -1.1350 1.0271 +20373TIP3 OH215741 5.513 6.178 2.704 -0.3205 0.3544 -0.6522 +20373TIP3 H115742 5.447 6.246 2.710 0.8176 1.3204 3.0536 +20373TIP3 H215743 5.464 6.096 2.710 -1.2984 1.0240 0.9367 +20374TIP3 OH215744 0.258 7.606 3.552 -0.7138 1.1246 -0.3527 +20374TIP3 H115745 0.256 7.702 3.554 2.7039 1.3247 -0.0771 +20374TIP3 H215746 0.253 7.580 3.644 1.3852 1.2939 -0.1403 +20375TIP3 OH215747 9.346 3.853 20.909 -0.3364 0.1198 -0.1561 +20375TIP3 H115748 9.412 3.804 20.958 2.3046 2.8597 -0.6086 +20375TIP3 H215749 9.306 3.911 20.974 -0.5252 0.1654 -0.3123 +20376TIP3 OH215750 6.877 9.465 3.621 0.4977 -0.3032 0.2023 +20376TIP3 H115751 6.914 9.447 3.534 -0.2199 0.0324 -0.1810 +20376TIP3 H215752 6.844 9.555 3.614 0.6090 -0.2111 0.8839 +20377TIP3 OH215753 0.270 2.021 1.165 0.1115 -0.6329 0.4373 +20377TIP3 H115754 0.319 2.012 1.083 -2.5873 0.2417 -1.4312 +20377TIP3 H215755 0.336 2.045 1.230 2.0405 1.8092 -2.1293 +20378TIP3 OH215756 0.039 5.095 1.275 0.0551 -0.2742 -0.2897 +20378TIP3 H115757 -0.040 5.147 1.261 0.3048 -0.2967 -1.9967 +20378TIP3 H215758 0.008 5.013 1.313 -0.5824 0.2274 0.2896 +20379TIP3 OH215759 9.683 7.953 19.116 -0.2379 0.3324 -0.1264 +20379TIP3 H115760 9.720 7.973 19.202 -0.5057 2.2423 -0.4077 +20379TIP3 H215761 9.756 7.962 19.056 -0.4811 1.0672 -0.3235 +20380TIP3 OH215762 5.861 8.618 2.225 0.4714 0.1772 0.4191 +20380TIP3 H115763 5.909 8.660 2.296 3.3966 -2.7205 0.3726 +20380TIP3 H215764 5.805 8.553 2.269 -0.0050 0.4250 0.1952 +20381TIP3 OH215765 -0.016 3.967 19.224 -0.3007 -0.4143 -0.4515 +20381TIP3 H115766 0.064 3.996 19.267 -0.3427 2.1873 -1.9403 +20381TIP3 H215767 -0.030 3.878 19.256 2.8120 -0.7131 0.3389 +20382TIP3 OH215768 11.561 7.035 21.964 0.1645 -0.2131 -0.3756 +20382TIP3 H115769 11.477 7.081 21.968 -0.2434 -1.0263 1.4322 +20382TIP3 H215770 11.599 7.048 22.051 -0.0133 -3.2791 0.2744 +20383TIP3 OH215771 2.329 1.763 2.206 0.0158 -0.1551 0.0032 +20383TIP3 H115772 2.353 1.819 2.132 1.9843 0.9590 1.3981 +20383TIP3 H215773 2.298 1.823 2.274 -2.3501 -1.1989 -0.0236 +20384TIP3 OH215774 6.654 9.711 20.110 -0.5015 0.0817 0.2929 +20384TIP3 H115775 6.703 9.727 20.191 0.8423 0.1988 -0.5141 +20384TIP3 H215776 6.642 9.797 20.071 0.8310 -0.1506 -0.7151 +20385TIP3 OH215777 4.382 6.268 2.112 0.1655 0.2678 -0.1947 +20385TIP3 H115778 4.442 6.317 2.056 0.0289 0.7033 0.0394 +20385TIP3 H215779 4.351 6.196 2.056 1.8056 -0.6783 0.0377 +20386TIP3 OH215780 2.869 8.778 21.886 -0.2634 0.0076 0.2042 +20386TIP3 H115781 2.895 8.858 21.931 -0.7031 -0.9662 2.2837 +20386TIP3 H215782 2.786 8.800 21.843 -0.2366 0.7350 0.5189 +20387TIP3 OH215783 10.057 0.411 22.466 0.2807 0.2810 -0.0602 +20387TIP3 H115784 9.983 0.388 22.409 0.5784 0.3071 -0.4680 +20387TIP3 H215785 10.031 0.381 22.553 -0.5122 0.9586 -0.0590 +20388TIP3 OH215786 6.517 2.551 0.141 0.0631 0.8941 -0.6196 +20388TIP3 H115787 6.601 2.529 0.181 -0.6187 -0.9358 -0.0830 +20388TIP3 H215788 6.521 2.513 0.054 -0.4142 0.3143 -0.3909 +20389TIP3 OH215789 10.908 10.547 2.025 -0.0275 -0.4300 0.1195 +20389TIP3 H115790 11.002 10.531 2.016 -0.0089 -0.3234 0.1180 +20389TIP3 H215791 10.882 10.496 2.101 -0.2888 -1.7745 -0.8442 +20390TIP3 OH215792 1.542 9.877 22.093 -0.7745 -0.3801 0.0898 +20390TIP3 H115793 1.469 9.936 22.112 -1.4032 -1.3440 0.7561 +20390TIP3 H215794 1.500 9.792 22.076 0.1844 -0.9341 0.4347 +20391TIP3 OH215795 1.799 10.829 20.081 -0.0336 0.3502 -0.0357 +20391TIP3 H115796 1.706 10.845 20.067 -0.1367 -1.2446 -1.6324 +20391TIP3 H215797 1.829 10.902 20.134 -2.3335 0.5253 1.1349 +20392TIP3 OH215798 3.139 8.812 2.005 -0.0438 0.4980 0.0654 +20392TIP3 H115799 3.210 8.851 2.054 -1.3966 0.8975 1.7935 +20392TIP3 H215800 3.079 8.884 1.986 -1.7422 -0.3588 1.8265 +20393TIP3 OH215801 8.191 9.769 22.143 0.3896 0.2657 0.1958 +20393TIP3 H115802 8.224 9.767 22.233 -0.1410 -0.9185 0.3837 +20393TIP3 H215803 8.134 9.692 22.137 0.5352 0.2537 -1.2073 +20394TIP3 OH215804 0.831 3.116 18.756 -0.6358 -0.5615 0.0959 +20394TIP3 H115805 0.918 3.128 18.793 -0.2595 -2.9167 0.0896 +20394TIP3 H215806 0.840 3.142 18.664 -0.4445 0.9445 0.5131 +20395TIP3 OH215807 9.899 6.793 19.456 -0.4196 -0.3290 -0.0159 +20395TIP3 H115808 9.927 6.858 19.521 -2.6642 -0.1758 0.8974 +20395TIP3 H215809 9.884 6.845 19.376 2.5529 -0.5513 -0.8275 +20396TIP3 OH215810 8.541 2.009 0.227 -0.4373 -0.0020 -0.2046 +20396TIP3 H115811 8.572 1.944 0.290 1.6423 0.2592 -0.8973 +20396TIP3 H215812 8.603 2.004 0.155 -2.5750 -0.0809 -2.1660 +20397TIP3 OH215813 10.516 5.379 3.955 0.1667 0.2070 -0.0496 +20397TIP3 H115814 10.574 5.303 3.955 1.8114 1.3417 2.4742 +20397TIP3 H215815 10.435 5.348 3.995 0.3706 -0.5140 -0.1931 +20398TIP3 OH215816 7.219 10.027 1.429 -0.2698 0.1597 -0.2101 +20398TIP3 H115817 7.178 10.007 1.344 2.9109 -2.7026 -1.3046 +20398TIP3 H215818 7.236 10.121 1.425 -3.5682 0.8636 -0.9993 +20399TIP3 OH215819 3.930 4.145 20.462 0.1470 0.1836 -0.4325 +20399TIP3 H115820 4.010 4.151 20.410 -0.5633 0.1585 -1.5690 +20399TIP3 H215821 3.876 4.080 20.415 -0.2267 -0.3799 0.7409 +20400TIP3 OH215822 2.854 6.688 19.577 -0.3101 -0.2083 -0.0118 +20400TIP3 H115823 2.817 6.757 19.522 0.9451 -0.4221 -1.2171 +20400TIP3 H215824 2.780 6.634 19.603 -0.9225 -0.3360 -1.8939 +20401TIP3 OH215825 8.520 5.260 1.112 -0.3704 -0.6438 0.1185 +20401TIP3 H115826 8.488 5.172 1.091 -1.2561 -1.1378 3.0762 +20401TIP3 H215827 8.613 5.257 1.090 -0.2393 -2.5386 0.6759 +20402TIP3 OH215828 0.138 1.425 18.438 -0.1739 0.2903 0.4897 +20402TIP3 H115829 0.128 1.520 18.437 1.0430 0.4369 -0.7933 +20402TIP3 H215830 0.127 1.398 18.347 0.0483 -0.7274 0.7467 +20403TIP3 OH215831 -0.004 1.532 2.160 -0.0234 0.2203 -0.0557 +20403TIP3 H115832 0.062 1.464 2.177 -0.3681 -0.3957 -1.1072 +20403TIP3 H215833 0.044 1.602 2.117 0.0181 -0.0677 -0.4807 +20404TIP3 OH215834 3.168 8.514 2.055 0.3032 -0.0616 -0.0650 +20404TIP3 H115835 3.162 8.583 1.988 -2.8944 -0.1802 -0.0744 +20404TIP3 H215836 3.158 8.561 2.138 0.5353 -0.2693 0.0787 +20405TIP3 OH215837 6.868 7.121 0.020 -0.2464 0.5254 0.2523 +20405TIP3 H115838 6.811 7.044 0.029 2.8573 -2.0637 -0.0783 +20405TIP3 H215839 6.907 7.131 0.107 -0.0281 1.2626 0.0724 +20406TIP3 OH215840 3.856 0.899 2.273 -0.1410 0.1529 0.1331 +20406TIP3 H115841 3.784 0.874 2.216 1.2448 0.2430 -1.7754 +20406TIP3 H215842 3.822 0.971 2.325 -1.1374 0.8286 -1.3977 +20407TIP3 OH215843 2.511 3.053 3.292 -0.7571 -0.4986 0.3508 +20407TIP3 H115844 2.579 3.009 3.241 -1.0627 -1.0369 0.3988 +20407TIP3 H215845 2.485 2.989 3.358 -0.5203 0.1117 1.0576 +20408TIP3 OH215846 3.224 3.496 2.079 0.0448 -0.0684 0.0190 +20408TIP3 H115847 3.190 3.509 2.168 0.0158 1.5684 -0.2088 +20408TIP3 H215848 3.316 3.476 2.092 -0.2080 -0.9815 0.4679 +20409TIP3 OH215849 4.623 1.190 20.098 0.7003 0.1138 0.2550 +20409TIP3 H115850 4.651 1.099 20.103 0.5792 0.0494 -0.1695 +20409TIP3 H215851 4.529 1.187 20.119 0.7701 0.1884 0.5874 +20410TIP3 OH215852 0.040 7.202 20.476 0.1385 0.4694 0.3797 +20410TIP3 H115853 0.075 7.289 20.457 0.5200 -0.0629 -1.5501 +20410TIP3 H215854 -0.045 7.219 20.519 0.3597 1.7716 0.3449 +20411TIP3 OH215855 10.318 4.150 2.190 -0.3755 0.0382 0.0107 +20411TIP3 H115856 10.390 4.210 2.210 0.9190 -1.8282 1.2824 +20411TIP3 H215857 10.326 4.133 2.096 -0.0454 0.9347 -0.1320 +20412TIP3 OH215858 0.230 7.293 19.924 -0.2048 0.6067 -0.2312 +20412TIP3 H115859 0.264 7.215 19.881 -0.4824 1.1507 -1.4819 +20412TIP3 H215860 0.223 7.359 19.854 -1.1390 1.3709 0.5401 +20413TIP3 OH215861 0.968 3.661 20.063 0.0925 0.2128 -0.2006 +20413TIP3 H115862 1.034 3.714 20.108 1.3099 0.1325 -1.7946 +20413TIP3 H215863 0.901 3.725 20.037 -0.3904 0.3316 1.2287 +20414TIP3 OH215864 11.416 6.724 0.648 0.2536 0.2922 -0.2820 +20414TIP3 H115865 11.408 6.806 0.599 -1.0117 1.3053 1.5233 +20414TIP3 H215866 11.448 6.750 0.734 -0.4094 -1.0701 0.4065 +20415TIP3 OH215867 4.490 0.325 20.152 0.2154 -0.1098 -0.4895 +20415TIP3 H115868 4.547 0.263 20.198 -1.3767 -0.9115 0.4482 +20415TIP3 H215869 4.417 0.272 20.121 -0.9397 1.2023 -0.0776 +20416TIP3 OH215870 3.635 3.070 2.770 -0.0313 0.2223 -0.0129 +20416TIP3 H115871 3.671 3.048 2.855 -1.1315 -1.6595 0.0291 +20416TIP3 H215872 3.574 2.998 2.750 -1.1535 1.5134 -1.5739 +20417TIP3 OH215873 1.201 1.890 21.212 -0.1807 0.0033 0.0483 +20417TIP3 H115874 1.283 1.936 21.192 0.1191 -0.4099 0.3134 +20417TIP3 H215875 1.138 1.924 21.148 -0.1526 1.2983 0.6973 +20418TIP3 OH215876 10.236 1.229 19.773 0.6016 -0.1308 0.1065 +20418TIP3 H115877 10.207 1.151 19.821 0.1173 -0.4786 -0.7319 +20418TIP3 H215878 10.332 1.226 19.778 0.5930 1.0430 2.9176 +20419TIP3 OH215879 7.478 10.219 20.318 0.5745 -0.5879 0.1035 +20419TIP3 H115880 7.487 10.142 20.262 3.1049 -0.2221 -0.1450 +20419TIP3 H215881 7.533 10.199 20.394 -0.6182 0.0466 1.1630 +20420TIP3 OH215882 9.630 4.126 20.781 0.2944 0.2824 -0.5276 +20420TIP3 H115883 9.683 4.169 20.713 1.6618 -1.8716 -0.9113 +20420TIP3 H215884 9.586 4.054 20.735 -0.4374 0.0763 0.4713 +20421TIP3 OH215885 8.349 7.989 22.106 -0.1956 -0.8265 0.3388 +20421TIP3 H115886 8.395 8.072 22.101 -2.0054 0.2334 0.1317 +20421TIP3 H215887 8.417 7.924 22.120 1.1224 0.9384 3.1200 +20422TIP3 OH215888 2.868 6.375 3.760 0.0552 -0.6206 0.1030 +20422TIP3 H115889 2.912 6.446 3.806 -1.0696 -0.1542 0.5137 +20422TIP3 H215890 2.858 6.406 3.670 -0.0259 -0.4427 0.1728 +20423TIP3 OH215891 9.895 9.562 19.382 -0.2426 -0.1433 -0.0238 +20423TIP3 H115892 9.941 9.563 19.298 0.0249 0.3155 0.1248 +20423TIP3 H215893 9.886 9.654 19.405 -0.8449 -0.2437 0.1692 +20424TIP3 OH215894 5.941 6.876 3.184 0.0252 0.0648 -0.1621 +20424TIP3 H115895 5.966 6.834 3.266 -0.1276 1.3099 0.5447 +20424TIP3 H215896 5.943 6.970 3.203 -1.0614 0.3434 -1.2723 +20425TIP3 OH215897 10.362 11.033 21.138 -0.1326 -0.2434 -0.5974 +20425TIP3 H115898 10.381 10.939 21.141 -1.7963 -0.6760 -1.6960 +20425TIP3 H215899 10.434 11.071 21.088 0.5087 -0.9302 -0.2232 +20426TIP3 OH215900 0.391 9.594 0.375 -0.0035 -0.0691 0.6385 +20426TIP3 H115901 0.425 9.601 0.286 1.3348 0.6250 1.1796 +20426TIP3 H215902 0.298 9.571 0.364 0.6555 -2.2092 -0.8829 +20427TIP3 OH215903 0.656 10.127 18.264 -0.0341 -0.3673 -0.1360 +20427TIP3 H115904 0.561 10.137 18.278 -0.0431 0.6287 -0.7698 +20427TIP3 H215905 0.694 10.208 18.298 0.8182 -1.5051 1.7790 +20428TIP3 OH215906 7.810 3.453 20.092 0.5075 0.3655 -0.0812 +20428TIP3 H115907 7.756 3.440 20.170 0.8202 1.4433 0.3399 +20428TIP3 H215908 7.828 3.365 20.060 0.6466 -0.1158 1.2554 +20429TIP3 OH215909 10.204 6.902 1.712 -0.4238 0.0651 0.4781 +20429TIP3 H115910 10.269 6.838 1.741 0.7349 0.1294 -1.7512 +20429TIP3 H215911 10.208 6.972 1.777 3.5211 1.1816 -0.6816 +20430TIP3 OH215912 4.327 8.472 19.515 -0.4699 0.1079 0.4973 +20430TIP3 H115913 4.375 8.400 19.555 0.6500 0.0322 -0.8993 +20430TIP3 H215914 4.367 8.551 19.552 0.0709 0.0326 0.0756 +20431TIP3 OH215915 0.854 3.815 21.375 0.0905 -0.0245 -0.0877 +20431TIP3 H115916 0.767 3.844 21.402 0.4717 -0.7219 2.1207 +20431TIP3 H215917 0.856 3.828 21.280 -2.1251 0.7301 -0.0788 +20432TIP3 OH215918 11.447 7.150 19.695 0.0441 -0.1797 -0.4332 +20432TIP3 H115919 11.433 7.091 19.620 -0.7877 0.2453 -0.6236 +20432TIP3 H215920 11.513 7.212 19.664 0.0071 -0.2549 -0.6690 +20433TIP3 OH215921 9.554 2.258 2.581 -0.1728 -0.2111 0.0171 +20433TIP3 H115922 9.465 2.287 2.565 0.1555 1.1550 0.4976 +20433TIP3 H215923 9.578 2.208 2.503 -2.0962 -2.5822 0.8459 +20434TIP3 OH215924 2.639 0.362 18.947 0.3425 0.2717 0.5357 +20434TIP3 H115925 2.598 0.374 18.861 -0.8001 0.1523 1.0476 +20434TIP3 H215926 2.635 0.267 18.961 1.0137 0.2362 0.4908 +20435TIP3 OH215927 0.086 3.076 0.533 -0.6083 0.2291 0.3615 +20435TIP3 H115928 0.083 3.114 0.620 0.3626 0.3640 0.3471 +20435TIP3 H215929 0.169 3.027 0.530 -1.8419 -2.0085 0.4138 +20436TIP3 OH215930 0.093 6.637 19.074 0.4497 0.7634 0.1835 +20436TIP3 H115931 0.020 6.682 19.117 0.5730 0.6203 0.5451 +20436TIP3 H215932 0.053 6.561 19.033 0.1853 1.3804 -0.7172 +20437TIP3 OH215933 2.626 9.439 21.359 -0.1836 1.1100 0.0698 +20437TIP3 H115934 2.570 9.477 21.291 -0.8284 1.7819 0.9499 +20437TIP3 H215935 2.702 9.497 21.362 -0.7195 1.8039 0.7416 +20438TIP3 OH215936 10.753 8.818 0.708 -0.1204 0.1713 0.1039 +20438TIP3 H115937 10.844 8.847 0.700 -0.4670 0.8332 -2.1551 +20438TIP3 H215938 10.705 8.895 0.739 -0.2063 0.4238 -0.6457 +20439TIP3 OH215939 4.320 2.710 20.065 0.1225 0.2934 -0.0801 +20439TIP3 H115940 4.387 2.658 20.020 -0.0113 1.4419 -1.6664 +20439TIP3 H215941 4.248 2.648 20.078 0.5915 -0.3475 -0.4410 +20440TIP3 OH215942 9.102 7.150 21.795 -0.3334 0.2819 0.0330 +20440TIP3 H115943 9.144 7.080 21.845 -0.5438 -0.0963 -0.3072 +20440TIP3 H215944 9.136 7.139 21.706 0.2620 1.1275 0.1492 +20441TIP3 OH215945 1.653 8.010 20.772 0.2358 0.0068 -0.5652 +20441TIP3 H115946 1.569 8.033 20.732 1.0248 1.7233 -1.3393 +20441TIP3 H215947 1.647 8.043 20.861 -0.7270 -1.9060 0.1176 +20442TIP3 OH215948 4.838 4.711 0.293 0.2568 0.1047 -0.0681 +20442TIP3 H115949 4.928 4.743 0.294 0.2644 0.0556 0.9909 +20442TIP3 H215950 4.791 4.771 0.351 -0.5213 0.4652 -1.0297 +20443TIP3 OH215951 8.564 5.583 1.621 -0.0418 0.5424 -0.3353 +20443TIP3 H115952 8.474 5.611 1.607 -0.0904 0.9111 0.6501 +20443TIP3 H215953 8.560 5.523 1.695 0.3850 -0.2660 -0.9517 +20444TIP3 OH215954 5.613 6.491 19.488 0.0481 -0.2901 -0.3119 +20444TIP3 H115955 5.518 6.482 19.473 -0.4367 2.0180 0.9548 +20444TIP3 H215956 5.626 6.459 19.578 0.4035 -0.2067 -0.3332 +20445TIP3 OH215957 11.139 2.163 21.975 -0.3099 -0.0682 0.1870 +20445TIP3 H115958 11.140 2.171 22.071 0.5714 3.8185 0.0049 +20445TIP3 H215959 11.229 2.146 21.951 -0.4292 -0.4524 0.0086 +20446TIP3 OH215960 9.724 9.467 2.271 -0.4593 0.2303 0.3643 +20446TIP3 H115961 9.708 9.399 2.207 -0.9490 0.8577 -0.1911 +20446TIP3 H215962 9.640 9.482 2.313 -0.1959 -0.0048 0.9933 +20447TIP3 OH215963 0.937 8.920 1.081 -0.2033 0.2029 -0.1318 +20447TIP3 H115964 0.970 8.928 0.991 0.8775 -0.6471 0.1636 +20447TIP3 H215965 0.967 9.000 1.125 0.8571 -0.2036 -0.0747 +20448TIP3 OH215966 9.386 7.546 19.774 -0.5719 -0.1045 -0.0820 +20448TIP3 H115967 9.300 7.576 19.747 0.2808 0.8705 -1.8938 +20448TIP3 H215968 9.395 7.459 19.735 -0.0491 0.5667 -1.5486 +20449TIP3 OH215969 5.588 1.604 1.988 0.3955 0.7362 -0.1883 +20449TIP3 H115970 5.609 1.696 1.968 1.9221 0.3155 -0.6642 +20449TIP3 H215971 5.671 1.567 2.018 -0.1692 -0.5413 -0.1597 +20450TIP3 OH215972 3.674 5.146 22.035 -0.5757 -0.0456 0.0093 +20450TIP3 H115973 3.585 5.114 22.019 -1.0829 0.8598 0.9167 +20450TIP3 H215974 3.662 5.231 22.076 0.7456 0.8987 -1.4599 +20451TIP3 OH215975 1.847 9.744 21.139 0.4290 0.2280 0.0565 +20451TIP3 H115976 1.801 9.738 21.055 0.5621 -1.3933 0.0624 +20451TIP3 H215977 1.781 9.720 21.204 0.9619 -1.0236 0.1663 +20452TIP3 OH215978 4.239 3.707 20.530 -0.4762 -0.7819 -0.4374 +20452TIP3 H115979 4.303 3.744 20.469 1.0560 -1.0552 0.9173 +20452TIP3 H215980 4.208 3.783 20.579 1.6536 -0.9904 1.4145 +20453TIP3 OH215981 3.826 7.118 20.569 0.1634 -0.4126 1.2951 +20453TIP3 H115982 3.796 7.078 20.650 -2.6981 -0.6666 0.1978 +20453TIP3 H215983 3.861 7.045 20.518 -3.7843 -1.5599 -0.1324 +20454TIP3 OH215984 10.328 8.568 1.448 0.1107 0.4317 0.8628 +20454TIP3 H115985 10.295 8.644 1.400 -0.3578 0.1682 0.7634 +20454TIP3 H215986 10.253 8.537 1.498 -0.2576 -1.0779 -0.5205 +20455TIP3 OH215987 2.133 2.765 20.982 0.1895 -0.4476 -0.2464 +20455TIP3 H115988 2.138 2.672 21.004 -1.4430 -0.0035 2.3486 +20455TIP3 H215989 2.062 2.771 20.918 -1.2766 -0.7554 1.3127 +20456TIP3 OH215990 4.131 0.807 20.919 0.3723 -0.0007 0.3882 +20456TIP3 H115991 4.047 0.761 20.920 0.3171 0.0951 1.5625 +20456TIP3 H215992 4.193 0.742 20.886 -0.0981 -0.1903 -0.1329 +20457TIP3 OH215993 11.141 1.461 20.471 0.1974 -0.3956 0.4325 +20457TIP3 H115994 11.063 1.464 20.415 0.9457 1.3301 -0.5921 +20457TIP3 H215995 11.109 1.428 20.555 -2.0224 1.9656 0.6219 +20458TIP3 OH215996 11.083 4.403 3.564 -0.1199 0.3631 -0.0395 +20458TIP3 H115997 11.077 4.308 3.569 -0.8597 0.4638 2.9112 +20458TIP3 H215998 10.993 4.433 3.555 -0.4496 0.8000 3.4481 +20459TIP3 OH215999 9.992 7.745 1.975 -0.4450 -0.1149 -0.1697 +20459TIP3 H116000 10.083 7.763 1.999 -0.4170 2.4863 -1.8463 +20459TIP3 H216001 9.940 7.800 2.034 -0.7943 0.0305 -0.6041 +20460TIP3 OH216002 8.550 4.031 2.810 -0.1390 0.1715 -0.5005 +20460TIP3 H116003 8.551 3.989 2.896 1.4318 -0.4749 -0.8085 +20460TIP3 H216004 8.457 4.038 2.788 -0.5041 -1.4711 0.3721 +20461TIP3 OH216005 9.840 3.616 19.636 0.4671 0.4131 0.0483 +20461TIP3 H116006 9.761 3.669 19.624 0.7894 0.9686 0.3438 +20461TIP3 H216007 9.871 3.597 19.547 0.6737 1.2160 -0.0519 +20462TIP3 OH216008 4.031 0.296 3.205 0.0303 0.0988 0.1848 +20462TIP3 H116009 4.104 0.306 3.266 0.0806 -0.1071 0.1578 +20462TIP3 H216010 3.958 0.267 3.260 0.1920 -0.5178 0.0796 +20463TIP3 OH216011 7.868 3.849 0.981 0.5250 -0.3532 0.4779 +20463TIP3 H116012 7.786 3.876 1.021 -1.5976 -1.9961 -2.3951 +20463TIP3 H216013 7.912 3.798 1.049 -0.7367 0.6232 2.1129 +20464TIP3 OH216014 11.084 5.393 20.417 -0.1470 0.2831 -0.7153 +20464TIP3 H116015 11.027 5.340 20.474 -0.9091 0.0427 -1.6676 +20464TIP3 H216016 11.133 5.328 20.366 0.6046 0.4974 -0.2882 +20465TIP3 OH216017 9.420 4.657 20.198 -0.5642 -0.9909 -0.5556 +20465TIP3 H116018 9.388 4.649 20.108 0.8630 -1.0356 -1.0873 +20465TIP3 H216019 9.510 4.625 20.194 0.6403 1.9732 0.2031 +20466TIP3 OH216020 5.602 6.460 20.419 -0.0549 -0.2667 0.8883 +20466TIP3 H116021 5.600 6.496 20.508 -0.0539 -1.2892 1.3085 +20466TIP3 H216022 5.539 6.388 20.421 -1.4869 0.8664 -0.4675 +20467TIP3 OH216023 8.111 5.706 21.344 0.1328 -0.5500 -0.3375 +20467TIP3 H116024 8.101 5.763 21.267 1.4509 -0.3783 -0.4063 +20467TIP3 H216025 8.023 5.673 21.361 -0.4163 0.4625 -1.1111 +20468TIP3 OH216026 5.645 7.831 3.025 0.0663 0.4239 -0.0594 +20468TIP3 H116027 5.677 7.754 2.978 0.9141 0.7853 -0.0787 +20468TIP3 H216028 5.589 7.795 3.094 0.8562 -0.2435 0.2476 +20469TIP3 OH216029 0.729 4.601 0.620 0.2913 0.2134 -0.6607 +20469TIP3 H116030 0.798 4.649 0.574 2.3749 0.2033 2.1740 +20469TIP3 H216031 0.771 4.519 0.647 -0.8811 0.1170 0.9789 +20470TIP3 OH216032 4.828 3.196 20.937 0.4545 -0.3762 -0.6650 +20470TIP3 H116033 4.769 3.247 20.993 0.1279 -0.5315 -0.8600 +20470TIP3 H216034 4.882 3.146 20.997 2.6312 2.1446 -0.3464 +20471TIP3 OH216035 10.314 0.469 3.157 0.8327 0.4518 -0.0998 +20471TIP3 H116036 10.268 0.412 3.219 -0.4096 1.6187 0.0942 +20471TIP3 H216037 10.332 0.549 3.207 0.1973 1.2487 -1.1101 +20472TIP3 OH216038 10.886 6.270 19.580 0.2925 0.0479 0.5057 +20472TIP3 H116039 10.844 6.231 19.656 -1.6020 -0.7491 -0.8435 +20472TIP3 H216040 10.832 6.241 19.506 1.7768 1.1518 -1.0925 +20473TIP3 OH216041 4.724 1.718 0.005 -0.5108 0.2407 -0.4600 +20473TIP3 H116042 4.651 1.661 0.028 0.1383 -1.1745 -1.7493 +20473TIP3 H216043 4.788 1.703 0.074 -0.3423 -0.6348 -0.7884 +20474TIP3 OH216044 6.560 10.280 1.790 0.5098 -0.1488 0.2716 +20474TIP3 H116045 6.627 10.295 1.858 1.9148 0.8809 -1.2650 +20474TIP3 H216046 6.485 10.333 1.818 1.1287 0.4000 0.9359 +20475TIP3 OH216047 0.966 6.455 1.922 0.7948 0.0746 -0.3578 +20475TIP3 H116048 1.061 6.458 1.918 0.8600 -0.9062 0.2580 +20475TIP3 H216049 0.938 6.460 1.830 1.3877 1.1432 -0.5037 +20476TIP3 OH216050 7.115 11.302 21.905 -0.4934 0.5746 0.0960 +20476TIP3 H116051 7.157 11.239 21.846 -0.2870 0.6029 0.2138 +20476TIP3 H216052 7.146 11.278 21.992 -0.7334 0.5849 0.1848 +20477TIP3 OH216053 0.672 3.104 18.357 0.0705 -0.0383 -0.3716 +20477TIP3 H116054 0.716 3.060 18.285 -0.4860 0.3397 -0.9514 +20477TIP3 H216055 0.743 3.145 18.407 0.6426 -1.9279 0.4343 +20478TIP3 OH216056 5.560 3.936 3.052 -0.4646 -0.3072 -0.0884 +20478TIP3 H116057 5.503 3.860 3.066 -0.6382 -0.1417 0.1327 +20478TIP3 H216058 5.577 3.937 2.958 -0.7355 -0.4245 -0.1396 +20479TIP3 OH216059 4.321 4.764 19.966 0.0250 0.1251 -0.1134 +20479TIP3 H116060 4.333 4.749 19.873 -1.5677 -0.1222 -0.3173 +20479TIP3 H216061 4.337 4.858 19.978 -0.7020 0.3443 -0.8159 +20480TIP3 OH216062 8.383 10.247 19.648 -0.3213 0.1051 0.0010 +20480TIP3 H116063 8.403 10.294 19.568 -1.0409 0.1946 -0.1328 +20480TIP3 H216064 8.439 10.170 19.645 1.1200 1.1046 0.3914 +20481TIP3 OH216065 0.825 5.164 18.256 0.3426 0.2879 0.0510 +20481TIP3 H116066 0.879 5.210 18.192 0.7193 1.9539 1.4674 +20481TIP3 H216067 0.889 5.121 18.314 0.0603 0.1329 0.2496 +20482TIP3 OH216068 9.277 4.853 2.361 -0.2081 -0.4418 0.4139 +20482TIP3 H116069 9.249 4.773 2.405 0.1723 -1.3254 -0.8865 +20482TIP3 H216070 9.370 4.840 2.344 -0.5427 -0.6184 -1.5467 +20483TIP3 OH216071 4.141 6.218 0.662 0.5967 0.2864 0.0285 +20483TIP3 H116072 4.101 6.289 0.711 0.5301 -0.1260 0.5811 +20483TIP3 H216073 4.099 6.221 0.576 0.6178 0.9268 0.0315 +20484TIP3 OH216074 4.031 0.111 21.138 -0.0352 0.2770 -0.6839 +20484TIP3 H116075 4.001 0.160 21.214 3.4627 1.5713 0.0856 +20484TIP3 H216076 3.952 0.094 21.087 -2.5129 -0.2557 2.9186 +20485TIP3 OH216077 8.919 9.142 19.306 -0.3642 -0.8231 0.4069 +20485TIP3 H116078 8.855 9.120 19.238 -1.1953 -1.2421 1.3093 +20485TIP3 H216079 8.896 9.231 19.332 0.1025 -0.5751 -0.0159 +20486TIP3 OH216080 1.616 4.142 1.715 -0.3519 -0.5677 0.4397 +20486TIP3 H116081 1.609 4.183 1.629 1.6424 0.2832 0.6302 +20486TIP3 H216082 1.577 4.055 1.704 -1.3497 0.0249 -0.9418 +20487TIP3 OH216083 0.415 4.458 2.422 -0.2318 -0.0527 0.3972 +20487TIP3 H116084 0.474 4.490 2.491 -0.0106 1.3221 -0.4020 +20487TIP3 H216085 0.328 4.486 2.450 -0.1599 0.3723 0.2056 +20488TIP3 OH216086 10.400 6.724 2.869 0.0277 -0.2482 -0.0345 +20488TIP3 H116087 10.322 6.724 2.813 -0.1891 -1.4806 0.2440 +20488TIP3 H216088 10.409 6.816 2.896 -0.8449 0.0642 -0.7138 +20489TIP3 OH216089 8.921 8.146 3.281 -0.0631 -0.4130 -0.2512 +20489TIP3 H116090 8.827 8.131 3.289 0.0931 -0.4381 2.1282 +20489TIP3 H216091 8.961 8.078 3.335 1.3105 -0.1271 -0.8710 +20490TIP3 OH216092 1.628 6.531 19.985 0.4966 0.2062 0.2224 +20490TIP3 H116093 1.563 6.501 20.048 0.0286 1.0910 0.1839 +20490TIP3 H216094 1.577 6.568 19.913 1.0299 0.9421 0.2031 +20491TIP3 OH216095 9.867 0.382 20.817 -0.4967 -0.9931 -0.7052 +20491TIP3 H116096 9.933 0.444 20.848 -0.6146 -0.9009 -0.6349 +20491TIP3 H216097 9.840 0.416 20.732 0.1880 -1.5235 -1.1384 +20492TIP3 OH216098 6.861 2.736 20.259 0.4048 0.0510 0.1559 +20492TIP3 H116099 6.945 2.732 20.212 0.7602 1.2801 0.6274 +20492TIP3 H216100 6.795 2.715 20.193 0.9101 1.4392 -0.8501 +20493TIP3 OH216101 3.575 10.323 21.187 0.2313 0.0255 -0.0426 +20493TIP3 H116102 3.663 10.290 21.166 -0.1488 -1.0114 -0.0591 +20493TIP3 H216103 3.522 10.245 21.197 -0.7965 0.6534 -0.4434 +20494TIP3 OH216104 8.225 8.388 0.499 0.4836 -0.0994 -0.1561 +20494TIP3 H116105 8.164 8.389 0.572 -0.6570 -3.2096 -0.8782 +20494TIP3 H216106 8.293 8.325 0.524 1.6982 0.9711 -0.6353 +20495TIP3 OH216107 6.123 8.685 2.111 -0.1578 1.0819 0.0234 +20495TIP3 H116108 6.049 8.679 2.170 -0.2099 1.1070 -0.0397 +20495TIP3 H216109 6.142 8.594 2.088 -1.6470 1.1760 -1.7970 +20496TIP3 OH216110 5.939 5.654 20.976 -0.5784 0.1155 0.7926 +20496TIP3 H116111 5.953 5.746 20.998 0.3071 0.1493 0.1603 +20496TIP3 H216112 5.998 5.606 21.035 1.1996 0.1582 -0.8466 +20497TIP3 OH216113 6.431 6.082 21.897 0.2629 -0.0408 -0.3007 +20497TIP3 H116114 6.357 6.022 21.885 0.4578 -0.0987 -1.2667 +20497TIP3 H216115 6.433 6.134 21.817 -0.2100 1.6366 0.7180 +20498TIP3 OH216116 2.530 7.478 2.339 0.4732 0.4272 0.1187 +20498TIP3 H116117 2.532 7.519 2.426 0.2457 0.6895 0.0008 +20498TIP3 H216118 2.522 7.385 2.357 0.1919 0.4977 0.3765 +20499TIP3 OH216119 1.524 4.666 0.585 -0.7334 -0.0689 0.3803 +20499TIP3 H116120 1.565 4.594 0.633 -2.4036 -0.8143 0.7515 +20499TIP3 H216121 1.597 4.723 0.561 0.3633 -0.6546 2.1325 +20500TIP3 OH216122 2.743 7.140 1.895 0.3857 -0.4762 -0.0055 +20500TIP3 H116123 2.732 7.113 1.804 -0.5274 -1.0293 0.2533 +20500TIP3 H216124 2.692 7.221 1.902 1.6908 0.3990 -0.3463 +20501TIP3 OH216125 3.729 3.583 3.116 0.7045 -0.4134 -0.0214 +20501TIP3 H116126 3.756 3.656 3.060 0.2902 -0.8011 -0.7476 +20501TIP3 H216127 3.640 3.563 3.088 0.3358 -0.3550 1.0714 +20502TIP3 OH216128 6.412 4.803 0.967 -0.5099 0.6300 0.1774 +20502TIP3 H116129 6.446 4.841 1.048 0.3924 -0.5701 0.3952 +20502TIP3 H216130 6.321 4.779 0.988 0.0277 -0.6611 1.2174 +20503TIP3 OH216131 8.262 5.010 19.736 0.2023 0.4604 0.5104 +20503TIP3 H116132 8.260 4.939 19.671 1.5039 0.8574 0.0035 +20503TIP3 H216133 8.340 5.060 19.713 0.0890 1.2255 1.7534 +20504TIP3 OH216134 7.807 8.856 2.179 -0.6937 -0.0508 0.3211 +20504TIP3 H116135 7.852 8.783 2.137 -2.0499 -0.3182 -0.7667 +20504TIP3 H216136 7.867 8.930 2.171 -0.2107 -0.5264 -0.5371 +20505TIP3 OH216137 10.357 5.516 3.767 -0.4560 -0.0234 -0.6380 +20505TIP3 H116138 10.410 5.455 3.819 0.3119 0.3306 -0.9855 +20505TIP3 H216139 10.408 5.597 3.767 -1.1209 0.3998 -0.7879 +20506TIP3 OH216140 0.986 4.461 0.545 0.3674 -0.0106 -0.0107 +20506TIP3 H116141 1.077 4.455 0.517 0.2748 1.4688 -0.7023 +20506TIP3 H216142 0.989 4.510 0.627 0.1223 0.8853 -0.5301 +20507TIP3 OH216143 9.746 -0.001 2.085 0.2701 0.0463 0.1635 +20507TIP3 H116144 9.718 0.088 2.067 1.5239 0.2692 -0.8347 +20507TIP3 H216145 9.665 -0.048 2.106 -0.2667 1.6761 1.9859 +20508TIP3 OH216146 4.499 2.855 2.292 0.2215 -1.0532 -0.1347 +20508TIP3 H116147 4.469 2.766 2.309 -0.3400 -0.9998 -0.7973 +20508TIP3 H216148 4.594 2.847 2.282 0.0495 -1.8060 -1.4518 +20509TIP3 OH216149 2.124 7.615 18.672 0.1545 1.1520 0.0728 +20509TIP3 H116150 2.194 7.622 18.607 -0.8335 -1.5367 -1.4516 +20509TIP3 H216151 2.145 7.682 18.738 2.6582 2.2023 -1.6441 +20510TIP3 OH216152 3.456 10.062 -0.012 0.2302 0.5020 -0.1993 +20510TIP3 H116153 3.432 10.107 0.069 0.8216 0.7103 -0.1364 +20510TIP3 H216154 3.534 10.108 -0.044 0.2968 0.1102 -0.6232 +20511TIP3 OH216155 9.023 5.202 2.314 -0.5423 0.3321 0.1936 +20511TIP3 H116156 8.942 5.252 2.328 -0.1354 1.2338 -0.5659 +20511TIP3 H216157 9.075 5.256 2.255 -1.1985 -2.1885 -2.9690 +20512TIP3 OH216158 2.379 4.662 22.392 -0.3770 0.2488 -0.6173 +20512TIP3 H116159 2.349 4.653 22.301 -0.2833 -0.6582 -0.5688 +20512TIP3 H216160 2.299 4.655 22.444 -0.3870 0.3792 -0.6166 +20513TIP3 OH216161 3.069 7.746 20.365 0.4574 -0.2145 0.5379 +20513TIP3 H116162 2.998 7.731 20.428 0.6307 0.5328 0.9251 +20513TIP3 H216163 3.030 7.800 20.297 0.2334 -1.1339 -0.0877 +20514TIP3 OH216164 0.330 1.725 3.155 -0.5984 0.0728 0.1805 +20514TIP3 H116165 0.310 1.819 3.149 -0.7309 -0.0322 -2.0584 +20514TIP3 H216166 0.420 1.721 3.186 -0.9870 0.8867 1.4643 +20515TIP3 OH216167 0.996 6.964 22.033 -0.1222 0.3450 0.4115 +20515TIP3 H116168 0.950 6.899 22.086 0.4569 -0.1713 0.2895 +20515TIP3 H216169 0.976 7.047 22.075 -0.6636 0.0658 0.7199 +20516TIP3 OH216170 3.621 10.238 20.508 0.1786 -0.2796 -0.1869 +20516TIP3 H116171 3.682 10.183 20.558 0.0437 -1.8188 -1.6279 +20516TIP3 H216172 3.676 10.309 20.473 0.3299 0.6404 1.8043 +20517TIP3 OH216173 5.116 10.211 21.751 0.0078 0.0652 -0.5821 +20517TIP3 H116174 5.105 10.260 21.670 0.1405 3.0705 1.0680 +20517TIP3 H216175 5.203 10.236 21.783 0.3939 -1.8680 0.0277 +20518TIP3 OH216176 1.361 3.888 22.420 -0.1819 -0.1998 -0.2206 +20518TIP3 H116177 1.313 3.935 22.489 0.8009 -1.8486 1.6833 +20518TIP3 H216178 1.366 3.951 22.348 -0.4658 1.9522 1.5246 +20519TIP3 OH216179 7.695 4.382 20.397 0.2647 0.5526 -0.0603 +20519TIP3 H116180 7.730 4.469 20.376 0.8881 0.6312 1.2360 +20519TIP3 H216181 7.690 4.337 20.312 -0.6405 2.0435 -0.8443 +20520TIP3 OH216182 6.017 4.999 4.305 0.1574 0.3291 -0.6513 +20520TIP3 H116183 5.985 4.914 4.333 -2.6259 1.7287 0.7998 +20520TIP3 H216184 6.056 5.038 4.384 -1.1392 1.4439 -0.5183 +20521TIP3 OH216185 6.540 7.602 21.331 -0.4037 -0.1182 0.2103 +20521TIP3 H116186 6.477 7.555 21.276 -1.3021 0.2023 0.9271 +20521TIP3 H216187 6.498 7.604 21.417 -1.4150 3.7699 -0.2008 +20522TIP3 OH216188 9.589 10.844 1.325 -0.0370 -0.1927 -0.1237 +20522TIP3 H116189 9.533 10.766 1.325 -0.0075 -0.2186 0.8608 +20522TIP3 H216190 9.568 10.888 1.242 0.9883 -1.9884 -1.4242 +20523TIP3 OH216191 5.989 10.185 4.055 0.2377 0.1115 -0.2652 +20523TIP3 H116192 5.989 10.236 3.974 -0.7284 -0.4190 -0.6213 +20523TIP3 H216193 5.943 10.104 4.032 -1.0604 0.4305 1.0994 +20524TIP3 OH216194 11.058 10.599 20.609 -0.1245 0.1514 0.2186 +20524TIP3 H116195 11.019 10.522 20.649 -1.9374 0.5715 -0.6463 +20524TIP3 H216196 11.041 10.588 20.515 0.0284 1.3638 0.0371 +20525TIP3 OH216197 9.232 4.912 2.910 0.8282 -0.1864 0.2372 +20525TIP3 H116198 9.279 4.941 2.832 0.1109 -0.7352 -0.4094 +20525TIP3 H216199 9.169 4.982 2.928 -1.0723 -1.3233 -1.4672 +20526TIP3 OH216200 1.849 9.015 2.009 0.4894 -0.3738 0.7480 +20526TIP3 H116201 1.758 9.015 2.040 -0.4342 0.7769 -1.6989 +20526TIP3 H216202 1.889 9.089 2.053 -1.2063 2.1488 -1.6419 +20527TIP3 OH216203 10.218 8.218 19.525 0.6430 0.1217 -0.1071 +20527TIP3 H116204 10.149 8.276 19.493 0.5188 0.1764 0.2665 +20527TIP3 H216205 10.176 8.164 19.591 0.3261 -1.5796 -1.6271 +20528TIP3 OH216206 4.153 7.357 2.037 -0.3950 0.1094 0.2505 +20528TIP3 H116207 4.228 7.401 2.079 0.4395 -0.8291 -0.1948 +20528TIP3 H216208 4.146 7.399 1.951 1.4595 -1.6384 -0.8478 +20529TIP3 OH216209 8.948 10.332 21.603 -0.0708 0.2982 -0.1512 +20529TIP3 H116210 8.902 10.260 21.560 2.0523 -1.6837 0.6291 +20529TIP3 H216211 9.005 10.367 21.534 1.6224 -1.3427 0.3071 +20530TIP3 OH216212 1.800 11.449 1.818 -0.2477 -0.8786 0.0609 +20530TIP3 H116213 1.771 11.539 1.809 -0.4263 -0.7860 1.3118 +20530TIP3 H216214 1.852 11.432 1.740 -0.6146 0.1443 -0.4202 +20531TIP3 OH216215 2.917 2.665 19.235 -0.1065 -0.0093 0.6008 +20531TIP3 H116216 2.824 2.650 19.219 -0.0724 -2.7868 2.3673 +20531TIP3 H216217 2.949 2.702 19.153 -2.2129 -1.7279 -1.1533 +20532TIP3 OH216218 3.386 2.662 2.454 0.5389 0.2259 0.7986 +20532TIP3 H116219 3.294 2.686 2.442 0.9282 0.7512 -1.6339 +20532TIP3 H216220 3.421 2.728 2.513 0.4797 3.1468 -2.1708 +20533TIP3 OH216221 3.340 0.353 20.876 -0.6110 -0.3806 -0.5285 +20533TIP3 H116222 3.308 0.379 20.789 -0.1003 -1.8920 -1.2186 +20533TIP3 H216223 3.272 0.293 20.909 -0.6663 -0.0334 -0.0066 +20534TIP3 OH216224 9.153 2.305 4.249 0.3746 -0.4153 -0.4659 +20534TIP3 H116225 9.090 2.370 4.281 -0.0060 -2.0234 2.3823 +20534TIP3 H216226 9.215 2.356 4.197 -0.9649 1.9016 0.0530 +20535TIP3 OH216227 7.227 11.278 19.815 0.0327 -0.0225 -0.3043 +20535TIP3 H116228 7.145 11.323 19.796 -0.6856 0.1239 2.7371 +20535TIP3 H216229 7.283 11.346 19.854 0.5065 -0.7683 0.3433 +20536TIP3 OH216230 1.606 7.968 19.814 0.3679 -0.3095 0.0686 +20536TIP3 H116231 1.657 8.048 19.826 -0.3011 0.1608 -0.1820 +20536TIP3 H216232 1.582 7.968 19.721 1.7073 -1.6265 -0.3302 +20537TIP3 OH216233 0.543 6.728 20.022 0.0921 0.3042 -0.1290 +20537TIP3 H116234 0.471 6.687 19.974 0.9408 -0.8304 -0.4676 +20537TIP3 H216235 0.597 6.655 20.051 0.0958 1.0235 1.7934 +20538TIP3 OH216236 7.468 2.481 18.745 0.0590 0.2106 0.1605 +20538TIP3 H116237 7.448 2.420 18.675 0.8327 -0.8729 0.8509 +20538TIP3 H216238 7.401 2.466 18.811 -0.1617 0.6142 0.0299 +20539TIP3 OH216239 2.136 2.442 3.467 -0.2456 -0.1266 -0.1992 +20539TIP3 H116240 2.124 2.375 3.400 1.9420 0.6862 -1.5094 +20539TIP3 H216241 2.138 2.524 3.419 1.6877 0.4663 0.7849 +20540TIP3 OH216242 4.371 2.519 0.477 -0.3792 -0.5727 0.0973 +20540TIP3 H116243 4.332 2.489 0.559 -0.0304 -0.8169 0.1766 +20540TIP3 H216244 4.303 2.574 0.437 -0.8050 -0.9849 0.2370 +20541TIP3 OH216245 4.030 9.515 1.793 0.1988 -1.1735 0.2435 +20541TIP3 H116246 4.077 9.477 1.868 -1.1070 -1.1627 1.1011 +20541TIP3 H216247 4.096 9.568 1.748 1.5159 -2.6806 0.2652 +20542TIP3 OH216248 8.752 3.901 21.601 -0.2324 -0.3010 -0.4985 +20542TIP3 H116249 8.760 3.820 21.652 2.7844 0.0447 -0.2212 +20542TIP3 H216250 8.763 3.872 21.510 -0.4429 -0.3590 -0.5042 +20543TIP3 OH216251 1.287 5.678 3.119 -0.4647 0.3120 0.4050 +20543TIP3 H116252 1.325 5.754 3.163 2.4642 -2.3390 2.9682 +20543TIP3 H216253 1.247 5.627 3.189 0.8739 -2.2086 -0.5358 +20544TIP3 OH216254 0.547 4.552 0.981 0.0910 -0.1346 0.2031 +20544TIP3 H116255 0.465 4.586 0.943 1.5268 2.4239 -0.8998 +20544TIP3 H216256 0.604 4.538 0.906 1.0036 -0.9539 1.0259 +20545TIP3 OH216257 11.383 5.755 19.883 -0.1018 -0.4225 0.0170 +20545TIP3 H116258 11.288 5.766 19.883 -0.0523 0.0895 -0.9314 +20545TIP3 H216259 11.409 5.769 19.792 1.0807 1.2012 0.5574 +20546TIP3 OH216260 5.554 10.677 1.732 0.5095 0.7263 -0.1134 +20546TIP3 H116261 5.522 10.765 1.713 -2.3759 -0.4583 -1.2281 +20546TIP3 H216262 5.549 10.631 1.648 2.5343 -0.4104 0.3158 +20547TIP3 OH216263 8.553 9.257 20.464 -0.1961 0.1710 -0.5055 +20547TIP3 H116264 8.466 9.271 20.501 0.0834 -1.0198 0.6912 +20547TIP3 H216265 8.540 9.190 20.397 -0.1522 -0.3360 -0.0180 +20548TIP3 OH216266 0.288 6.550 22.318 -0.0903 -0.5117 -0.3653 +20548TIP3 H116267 0.233 6.627 22.335 0.9013 0.0672 0.2770 +20548TIP3 H216268 0.282 6.498 22.397 -1.7941 -1.7937 -1.2626 +20549TIP3 OH216269 5.603 9.945 20.787 -0.4363 -0.1802 0.6912 +20549TIP3 H116270 5.581 9.853 20.798 -0.7915 0.1290 3.0508 +20549TIP3 H216271 5.598 9.982 20.875 2.2622 1.5485 0.2529 +20550TIP3 OH216272 6.234 4.118 1.164 0.2679 -0.2707 -0.5753 +20550TIP3 H116273 6.171 4.178 1.206 -0.3008 -0.8323 -0.6122 +20550TIP3 H216274 6.192 4.032 1.169 2.3714 -1.2767 2.2831 +20551TIP3 OH216275 8.135 6.701 0.595 -0.4823 -0.2215 -0.1910 +20551TIP3 H116276 8.134 6.614 0.554 0.3778 -0.2452 -0.1903 +20551TIP3 H216277 8.200 6.750 0.544 -0.7804 0.3458 -0.0324 +20552TIP3 OH216278 7.917 7.687 0.459 -0.5324 -0.0498 -0.0859 +20552TIP3 H116279 7.844 7.694 0.520 -2.1245 -3.3074 -1.3964 +20552TIP3 H216280 7.889 7.736 0.382 0.2156 1.5640 0.6202 +20553TIP3 OH216281 5.408 8.428 0.642 -0.4721 -0.6814 -0.3807 +20553TIP3 H116282 5.476 8.458 0.581 0.0471 -0.5087 0.2683 +20553TIP3 H216283 5.362 8.359 0.594 0.4707 -1.1379 -0.6643 +20554TIP3 OH216284 2.582 4.865 22.349 0.0474 0.5992 0.7208 +20554TIP3 H116285 2.525 4.789 22.338 1.3247 -0.2248 -0.5219 +20554TIP3 H216286 2.522 4.937 22.369 -1.2537 -0.5622 1.1578 +20555TIP3 OH216287 1.196 9.817 22.258 -0.0199 -0.2285 0.0284 +20555TIP3 H116288 1.240 9.757 22.199 1.3250 -1.5434 2.2293 +20555TIP3 H216289 1.261 9.836 22.326 -2.0312 -0.2536 2.0714 +20556TIP3 OH216290 6.685 2.775 21.299 -0.0051 -0.0139 -0.0160 +20556TIP3 H116291 6.769 2.730 21.287 0.6611 0.8028 1.2845 +20556TIP3 H216292 6.709 2.868 21.306 -1.1341 0.3431 -0.6065 +20557TIP3 OH216293 6.130 7.761 3.704 0.2231 -0.5822 -0.6727 +20557TIP3 H116294 6.194 7.691 3.715 1.0106 0.0175 -1.2887 +20557TIP3 H216295 6.130 7.807 3.787 1.4063 0.0650 -1.0127 +20558TIP3 OH216296 9.009 8.296 19.166 -0.0031 0.1168 -0.4003 +20558TIP3 H116297 8.930 8.277 19.114 -0.9625 -1.0008 1.3597 +20558TIP3 H216298 9.070 8.335 19.104 -1.6075 0.1533 -2.0320 +20559TIP3 OH216299 2.893 2.867 19.421 0.6021 -0.1852 -0.3024 +20559TIP3 H116300 2.910 2.819 19.502 -1.2818 -0.4824 -0.0205 +20559TIP3 H216301 2.927 2.810 19.352 1.0120 -0.5587 0.1963 +20560TIP3 OH216302 7.734 4.859 3.104 -0.7235 0.5559 -0.1506 +20560TIP3 H116303 7.747 4.912 3.026 -2.4486 1.8653 0.3978 +20560TIP3 H216304 7.819 4.819 3.120 -0.4365 -0.1751 -2.9650 +20561TIP3 OH216305 3.801 4.408 0.260 -0.4480 -0.3373 -0.2359 +20561TIP3 H116306 3.716 4.365 0.254 -0.3184 -1.0981 2.2060 +20561TIP3 H216307 3.803 4.445 0.348 1.9273 -0.7476 -0.0482 +20562TIP3 OH216308 4.285 9.420 2.176 0.0605 0.2953 0.2690 +20562TIP3 H116309 4.331 9.445 2.256 -0.1423 -0.2453 0.5622 +20562TIP3 H216310 4.201 9.464 2.181 -0.0950 -0.0267 0.5356 +20563TIP3 OH216311 8.414 4.965 20.290 -0.4751 0.4099 -0.0300 +20563TIP3 H116312 8.368 5.048 20.299 -0.0326 0.7870 -1.1241 +20563TIP3 H216313 8.410 4.944 20.197 -0.7768 -0.9202 0.2499 +20564TIP3 OH216314 8.538 1.237 22.023 0.4553 -0.0207 0.2394 +20564TIP3 H116315 8.589 1.292 22.081 -0.5366 1.2513 -0.0514 +20564TIP3 H216316 8.455 1.223 22.069 -0.2296 0.7639 -0.7055 +20565TIP3 OH216317 2.755 11.501 2.887 -0.2573 -0.1731 -0.2882 +20565TIP3 H116318 2.745 11.420 2.936 0.7638 0.6723 1.4027 +20565TIP3 H216319 2.767 11.473 2.796 1.1609 -1.9635 0.3987 +20566TIP3 OH216320 10.573 3.238 3.279 -0.3750 -0.1762 0.0198 +20566TIP3 H116321 10.636 3.253 3.349 -2.6549 0.1914 2.1645 +20566TIP3 H216322 10.580 3.145 3.258 1.3569 0.0150 -0.3568 +20567TIP3 OH216323 1.232 10.738 2.573 0.2498 -0.3995 -0.3028 +20567TIP3 H116324 1.327 10.750 2.572 0.0962 1.2431 0.3509 +20567TIP3 H216325 1.210 10.722 2.665 -0.3010 1.8597 0.0460 +20568TIP3 OH216326 1.095 2.627 1.495 0.5445 -0.1264 -0.2146 +20568TIP3 H116327 1.184 2.609 1.525 0.3423 0.2059 0.6123 +20568TIP3 H216328 1.060 2.689 1.559 0.3018 1.0947 -1.4690 +20569TIP3 OH216329 9.053 1.057 2.303 0.1736 -0.4705 -0.2584 +20569TIP3 H116330 9.043 1.060 2.398 1.2937 -0.3367 -0.1321 +20569TIP3 H216331 9.108 1.132 2.282 -2.3891 1.2158 -1.3751 +20570TIP3 OH216332 4.245 2.678 21.375 -0.2606 -0.2515 -0.3104 +20570TIP3 H116333 4.181 2.683 21.447 -0.7475 3.4919 -0.7722 +20570TIP3 H216334 4.319 2.630 21.412 -2.0843 -2.0746 1.2610 +20571TIP3 OH216335 9.460 10.414 2.886 -0.0433 -1.0809 -0.0072 +20571TIP3 H116336 9.419 10.388 2.969 -0.8397 -1.1136 -0.3958 +20571TIP3 H216337 9.433 10.345 2.824 2.0840 -2.0959 0.1063 +20572TIP3 OH216338 4.421 6.887 21.344 0.0362 0.1744 -0.2724 +20572TIP3 H116339 4.446 6.950 21.277 -1.1394 1.4855 0.4560 +20572TIP3 H216340 4.501 6.870 21.392 0.8510 -0.6339 -1.8510 +20573TIP3 OH216341 4.701 6.700 3.393 0.2908 0.3368 0.6815 +20573TIP3 H116342 4.648 6.740 3.462 0.5192 2.3230 -0.2380 +20573TIP3 H216343 4.640 6.690 3.319 0.2744 -0.9581 0.8354 +20574TIP3 OH216344 9.084 3.260 0.068 -0.1204 0.0904 0.0967 +20574TIP3 H116345 9.146 3.294 0.134 -2.3107 -0.8343 2.8262 +20574TIP3 H216346 9.002 3.306 0.087 -1.2878 -1.5279 -0.7900 +20575TIP3 OH216347 3.654 0.064 2.252 0.3291 -0.1156 0.2040 +20575TIP3 H116348 3.617 0.136 2.201 1.3023 0.1860 -0.1097 +20575TIP3 H216349 3.631 -0.015 2.204 0.4142 0.0947 -0.1834 +20576TIP3 OH216350 9.872 8.563 0.580 0.5358 -0.3405 0.3877 +20576TIP3 H116351 9.790 8.613 0.583 0.8761 0.2423 0.1154 +20576TIP3 H216352 9.920 8.590 0.659 1.0604 0.3755 -0.1568 +20577TIP3 OH216353 7.877 1.164 20.017 -0.1903 0.8837 -0.0759 +20577TIP3 H116354 7.865 1.187 20.109 1.3664 0.9036 0.1472 +20577TIP3 H216355 7.969 1.182 20.000 -0.3779 0.5399 -1.5504 +20578TIP3 OH216356 6.543 7.375 21.604 -0.3775 0.1703 0.3351 +20578TIP3 H116357 6.521 7.459 21.563 -2.9106 -0.4200 0.2983 +20578TIP3 H216358 6.465 7.353 21.656 1.3153 -0.8586 2.5830 +20579TIP3 OH216359 8.257 4.358 1.078 0.0824 0.2438 -0.4961 +20579TIP3 H116360 8.247 4.392 0.989 2.4548 -2.7612 -2.1253 +20579TIP3 H216361 8.351 4.343 1.087 -0.0444 0.7684 2.7224 +20580TIP3 OH216362 2.440 1.836 19.138 -0.3325 0.0242 0.0666 +20580TIP3 H116363 2.455 1.793 19.054 -0.6969 0.6412 -0.3185 +20580TIP3 H216364 2.503 1.909 19.140 -0.9897 0.5985 -0.0988 +20581TIP3 OH216365 4.700 3.241 4.282 -0.4517 -0.0518 -0.6920 +20581TIP3 H116366 4.749 3.188 4.219 2.3767 -0.5325 1.6781 +20581TIP3 H216367 4.608 3.229 4.257 0.4486 -0.4895 -4.3777 +20582TIP3 OH216368 7.613 4.134 0.138 -0.6234 0.3126 0.5031 +20582TIP3 H116369 7.707 4.134 0.152 -0.5673 -0.3034 0.1417 +20582TIP3 H216370 7.594 4.051 0.095 -1.3049 0.5151 0.3876 +20583TIP3 OH216371 1.515 5.608 21.959 -0.2232 0.0139 -0.2384 +20583TIP3 H116372 1.491 5.516 21.945 0.1334 -0.0134 -0.7169 +20583TIP3 H216373 1.440 5.657 21.925 -0.4382 -0.1024 0.0697 +20584TIP3 OH216374 3.673 1.556 19.932 0.5852 0.2317 -0.3549 +20584TIP3 H116375 3.679 1.593 19.844 1.0326 -2.4963 -1.6029 +20584TIP3 H216376 3.625 1.474 19.919 1.1293 -0.4951 1.8573 +20585TIP3 OH216377 10.844 7.086 0.249 -0.0949 -0.4859 -0.1589 +20585TIP3 H116378 10.899 7.013 0.276 -0.0417 0.2548 1.9669 +20585TIP3 H216379 10.861 7.154 0.315 -1.6342 0.7040 -0.9138 +20586TIP3 OH216380 2.383 4.837 21.029 0.2822 -0.2556 -0.4840 +20586TIP3 H116381 2.370 4.930 21.050 -0.3390 -0.0941 -1.5142 +20586TIP3 H216382 2.296 4.798 21.041 0.3729 -0.5477 -0.7622 +20587TIP3 OH216383 2.989 7.646 20.798 0.0510 -0.0428 0.5860 +20587TIP3 H116384 2.940 7.646 20.880 0.5934 -1.2853 0.9324 +20587TIP3 H216385 3.076 7.678 20.822 0.1637 -0.2552 0.4611 +20588TIP3 OH216386 6.508 2.601 21.382 -0.4301 0.9204 -0.1370 +20588TIP3 H116387 6.563 2.532 21.416 -1.2888 0.0399 -0.4936 +20588TIP3 H216388 6.569 2.669 21.354 0.6325 -0.7695 -2.2057 +20589TIP3 OH216389 5.701 9.213 20.888 0.0026 -0.3538 -0.1919 +20589TIP3 H116390 5.720 9.161 20.810 -1.1655 1.4290 -1.7463 +20589TIP3 H216391 5.742 9.298 20.870 0.6089 -0.2364 1.6181 +20590TIP3 OH216392 9.398 3.232 19.259 0.0798 0.5382 -0.2907 +20590TIP3 H116393 9.463 3.183 19.207 -0.7895 0.2819 -1.1625 +20590TIP3 H216394 9.372 3.304 19.202 0.4983 1.3652 0.5457 +20591TIP3 OH216395 5.108 8.118 1.169 0.0968 -0.1859 -0.4548 +20591TIP3 H116396 5.142 8.089 1.254 -2.3103 -1.3562 0.1994 +20591TIP3 H216397 5.037 8.178 1.191 -2.2249 -2.3817 -1.4699 +20592TIP3 OH216398 10.950 7.385 0.111 0.0300 0.1927 0.2505 +20592TIP3 H116399 10.862 7.410 0.139 0.9872 1.3455 2.4567 +20592TIP3 H216400 10.985 7.335 0.185 0.5654 -2.0704 -1.4138 +20593TIP3 OH216401 7.450 5.355 20.675 0.3783 -0.0399 0.5492 +20593TIP3 H116402 7.535 5.366 20.632 0.4203 0.0820 0.6642 +20593TIP3 H216403 7.464 5.283 20.737 0.3102 -0.2358 0.3383 +20594TIP3 OH216404 1.826 4.065 22.262 -0.0102 0.1873 -0.1194 +20594TIP3 H116405 1.851 4.139 22.206 1.8731 -0.3780 -0.1057 +20594TIP3 H216406 1.872 3.990 22.225 -2.6591 -1.2568 -0.7378 +20595TIP3 OH216407 2.739 4.893 21.380 0.7146 0.1831 -0.0199 +20595TIP3 H116408 2.725 4.921 21.290 0.5095 1.3908 0.3785 +20595TIP3 H216409 2.689 4.812 21.387 -0.5243 0.8746 -0.5639 +20596TIP3 OH216410 10.425 4.942 22.517 0.2106 -0.1977 0.2420 +20596TIP3 H116411 10.457 5.004 22.452 -1.0659 1.9556 1.5660 +20596TIP3 H216412 10.345 4.906 22.479 -0.1742 0.5527 0.3340 +20597TIP3 OH216413 4.693 10.211 21.785 0.0121 0.1567 0.1052 +20597TIP3 H116414 4.628 10.261 21.832 -0.1781 0.7141 -0.7259 +20597TIP3 H216415 4.679 10.233 21.693 0.2238 -1.0657 -0.2445 +20598TIP3 OH216416 0.365 1.105 2.077 0.0105 -0.6967 -0.5117 +20598TIP3 H116417 0.440 1.082 2.131 -0.0718 0.2556 0.0352 +20598TIP3 H216418 0.377 1.198 2.057 -2.0119 0.0422 1.2840 +20599TIP3 OH216419 8.123 4.389 4.099 -0.2442 0.5877 -0.7702 +20599TIP3 H116420 8.148 4.447 4.027 0.6681 2.2530 0.7937 +20599TIP3 H216421 8.187 4.407 4.167 -0.3008 -1.8805 0.0267 +20600TIP3 OH216422 3.219 9.435 20.062 0.3410 0.1955 -0.0272 +20600TIP3 H116423 3.185 9.524 20.077 -0.6547 -0.0482 -0.7228 +20600TIP3 H216424 3.265 9.442 19.978 -0.1237 -0.0365 -0.3065 +20601TIP3 OH216425 8.114 1.437 2.711 -0.1650 0.1944 0.3282 +20601TIP3 H116426 8.081 1.527 2.709 -0.8398 -0.0464 -1.6378 +20601TIP3 H216427 8.096 1.403 2.623 -1.6539 -2.4899 1.5459 +20602TIP3 OH216428 3.718 10.146 22.435 -0.1199 -0.6747 0.3911 +20602TIP3 H116429 3.791 10.083 22.441 -1.2052 -1.9807 0.2720 +20602TIP3 H216430 3.694 10.145 22.342 -0.3049 -0.2528 0.4354 +20603TIP3 OH216431 9.393 3.980 1.737 -0.3176 -0.3404 0.6227 +20603TIP3 H116432 9.390 3.910 1.802 -1.6630 0.0743 1.0387 +20603TIP3 H216433 9.394 3.935 1.653 -0.9188 -0.8725 0.8914 +20604TIP3 OH216434 1.711 5.602 19.793 -0.3605 -0.6012 -0.0721 +20604TIP3 H116435 1.780 5.588 19.728 0.7069 1.0258 0.6569 +20604TIP3 H216436 1.719 5.527 19.853 0.7947 -0.4292 0.0050 +20605TIP3 OH216437 4.248 11.404 1.012 0.1915 -0.0277 -0.3276 +20605TIP3 H116438 4.173 11.436 0.962 0.4171 1.8691 0.4631 +20605TIP3 H216439 4.219 11.404 1.103 1.0993 0.6219 -0.0211 +20606TIP3 OH216440 10.088 7.983 18.772 -0.0894 0.2807 -0.4227 +20606TIP3 H116441 10.082 7.909 18.712 -1.7074 1.3548 -1.6557 +20606TIP3 H216442 10.180 8.010 18.769 0.4050 -1.3029 -0.3620 +20607TIP3 OH216443 7.109 1.228 1.323 0.0789 0.1122 -0.1193 +20607TIP3 H116444 7.087 1.281 1.246 1.5080 0.9530 0.0347 +20607TIP3 H216445 7.057 1.148 1.311 -1.1151 0.9818 -1.0137 +20608TIP3 OH216446 2.121 10.459 0.768 -0.1058 -0.4800 -1.0113 +20608TIP3 H116447 2.038 10.482 0.809 -0.4463 0.0399 -1.9512 +20608TIP3 H216448 2.142 10.534 0.713 2.4711 0.6956 1.3394 +20609TIP3 OH216449 1.656 10.051 19.815 -0.1578 0.3847 0.1570 +20609TIP3 H116450 1.716 10.119 19.845 -1.3716 0.6496 2.1187 +20609TIP3 H216451 1.607 10.092 19.744 1.9328 0.1334 -1.5485 +20610TIP3 OH216452 10.669 9.039 3.567 0.0995 0.1240 -0.4975 +20610TIP3 H116453 10.747 9.082 3.533 0.6622 0.3181 0.9877 +20610TIP3 H216454 10.685 8.946 3.553 0.7591 0.1406 0.1217 +20611TIP3 OH216455 10.072 2.573 4.100 -0.1729 -0.2188 0.2719 +20611TIP3 H116456 10.036 2.661 4.112 -2.5651 -0.7772 -1.9677 +20611TIP3 H216457 10.166 2.583 4.118 -0.0528 3.1764 -1.4262 +20612TIP3 OH216458 9.217 6.247 20.158 0.5138 -0.3152 -0.0671 +20612TIP3 H116459 9.277 6.316 20.128 -0.0546 -0.2912 -1.1997 +20612TIP3 H216460 9.267 6.199 20.224 1.3930 0.3687 -0.2138 +20613TIP3 OH216461 5.541 9.307 2.651 -0.1557 -0.2659 -0.0775 +20613TIP3 H116462 5.561 9.361 2.728 0.8042 0.1172 -0.5880 +20613TIP3 H216463 5.626 9.273 2.623 -0.6024 -1.0591 -0.4921 +20614TIP3 OH216464 0.515 5.183 20.221 -0.3330 -0.3154 0.1804 +20614TIP3 H116465 0.427 5.201 20.254 -0.2488 1.1409 -0.2891 +20614TIP3 H216466 0.567 5.258 20.251 0.1362 0.1588 -1.6884 +20615TIP3 OH216467 3.937 6.679 3.886 0.1469 0.3351 0.4575 +20615TIP3 H116468 4.009 6.641 3.836 -0.7054 -2.9118 1.4620 +20615TIP3 H216469 3.975 6.696 3.972 0.3121 1.0083 0.2571 +20616TIP3 OH216470 4.547 8.906 3.038 0.4840 -0.2735 -0.2008 +20616TIP3 H116471 4.610 8.869 2.976 2.6076 2.0007 0.4304 +20616TIP3 H216472 4.463 8.900 2.993 1.5440 -1.0328 -2.2091 +20617TIP3 OH216473 0.434 4.143 21.286 0.3003 0.1667 -0.0082 +20617TIP3 H116474 0.340 4.131 21.293 0.2881 -1.4544 -1.9898 +20617TIP3 H216475 0.445 4.227 21.242 -0.3667 -0.7828 -2.0940 +20618TIP3 OH216476 3.817 9.967 22.260 -0.2663 -0.2629 -0.0274 +20618TIP3 H116477 3.810 9.961 22.165 -1.8998 0.8808 -0.0347 +20618TIP3 H216478 3.861 9.887 22.286 -1.4931 -1.5311 -1.6117 +20619TIP3 OH216479 9.743 2.449 0.364 -0.5663 0.3432 -0.4682 +20619TIP3 H116480 9.772 2.454 0.455 -0.9739 0.8240 -0.3622 +20619TIP3 H216481 9.741 2.355 0.345 3.0415 0.2795 -1.1361 +20620TIP3 OH216482 5.321 2.947 2.673 -0.2494 -0.1232 -0.1599 +20620TIP3 H116483 5.309 3.012 2.742 0.9334 0.5465 -0.5503 +20620TIP3 H216484 5.326 2.863 2.719 -1.5470 0.0655 0.3705 +20621TIP3 OH216485 0.724 6.397 3.621 -0.1715 -0.0243 -0.0049 +20621TIP3 H116486 0.663 6.402 3.547 0.6379 -2.7861 -0.9611 +20621TIP3 H216487 0.676 6.347 3.688 0.9652 -2.3837 -0.8324 +20622TIP3 OH216488 4.862 2.766 3.477 0.5898 0.1786 0.0457 +20622TIP3 H116489 4.893 2.854 3.499 1.4902 -0.0431 -0.2874 +20622TIP3 H216490 4.851 2.767 3.382 -0.1855 0.1702 0.1293 +20623TIP3 OH216491 5.362 1.119 0.441 0.3399 0.0552 0.4751 +20623TIP3 H116492 5.273 1.148 0.463 -0.5828 -1.3615 -1.1566 +20623TIP3 H216493 5.393 1.073 0.519 -1.1542 -1.1383 0.4075 +20624TIP3 OH216494 5.987 0.845 0.147 0.3933 0.2071 -0.7427 +20624TIP3 H116495 5.944 0.924 0.180 -0.6836 -0.2169 -1.1014 +20624TIP3 H216496 5.916 0.783 0.131 0.9554 0.0346 -2.8852 +20625TIP3 OH216497 5.150 4.177 20.737 0.7354 -0.1584 -0.1569 +20625TIP3 H116498 5.107 4.169 20.651 0.1966 -0.9816 0.1701 +20625TIP3 H216499 5.234 4.219 20.718 0.8364 -0.7675 -1.1645 +20626TIP3 OH216500 1.656 6.212 20.304 -0.0611 0.3943 0.1786 +20626TIP3 H116501 1.600 6.158 20.248 1.2919 0.2815 -1.1330 +20626TIP3 H216502 1.604 6.227 20.383 -0.9398 -1.8111 0.0880 +20627TIP3 OH216503 0.895 5.730 20.323 -0.4360 0.2138 -0.2239 +20627TIP3 H116504 0.981 5.711 20.362 0.1773 0.4961 -1.4151 +20627TIP3 H216505 0.838 5.662 20.360 1.1796 -2.6130 -2.4900 +20628TIP3 OH216506 5.350 7.564 19.501 0.3532 -0.0353 0.2393 +20628TIP3 H116507 5.297 7.507 19.556 -0.0890 -0.4066 -0.5529 +20628TIP3 H216508 5.382 7.632 19.560 -0.6726 -0.0349 0.8159 +20629TIP3 OH216509 2.662 10.551 1.596 0.2306 -0.0319 0.2578 +20629TIP3 H116510 2.634 10.631 1.639 -1.7548 -0.2831 -0.4723 +20629TIP3 H216511 2.584 10.495 1.595 0.5782 -0.6049 -2.3121 +20630TIP3 OH216512 3.449 8.085 20.547 -0.2874 0.0884 0.4460 +20630TIP3 H116513 3.378 8.142 20.577 1.1421 1.1516 1.9718 +20630TIP3 H216514 3.492 8.134 20.477 -0.7223 -0.3166 -0.1066 +20631TIP3 OH216515 6.872 10.646 2.923 0.2074 0.5634 -0.2954 +20631TIP3 H116516 6.824 10.580 2.974 -0.2130 0.6574 -0.5692 +20631TIP3 H216517 6.958 10.605 2.907 0.5308 0.7303 0.9105 +20632TIP3 OH216518 8.497 4.561 21.958 -0.6398 -0.1102 -0.3129 +20632TIP3 H116519 8.518 4.474 21.923 0.4245 0.5903 -1.5094 +20632TIP3 H216520 8.445 4.603 21.890 -0.0232 0.6576 -0.3284 +20633TIP3 OH216521 7.441 3.860 0.693 0.2326 0.2970 -0.5894 +20633TIP3 H116522 7.503 3.789 0.710 0.9685 0.6556 -1.7071 +20633TIP3 H216523 7.491 3.940 0.708 0.2958 0.6001 -2.1965 +20634TIP3 OH216524 8.612 2.896 3.414 0.6629 0.1933 -0.9968 +20634TIP3 H116525 8.566 2.872 3.494 -0.1406 -1.7316 -1.9621 +20634TIP3 H216526 8.670 2.968 3.440 -0.1521 0.1612 1.1044 +20635TIP3 OH216527 2.220 0.232 20.142 0.1897 0.1784 -0.1579 +20635TIP3 H116528 2.274 0.165 20.101 -3.4926 -2.3535 -1.3628 +20635TIP3 H216529 2.218 0.304 20.079 0.0878 -0.8218 -1.3287 +20636TIP3 OH216530 3.849 9.460 19.314 0.1244 -0.4748 -0.0353 +20636TIP3 H116531 3.808 9.469 19.228 0.3446 -1.3586 -0.2422 +20636TIP3 H216532 3.941 9.483 19.299 -0.0973 0.6280 0.2407 +20637TIP3 OH216533 10.028 3.176 2.210 -0.6727 0.3753 -0.1983 +20637TIP3 H116534 9.958 3.157 2.273 -1.7301 0.7278 -1.2349 +20637TIP3 H216535 10.068 3.257 2.244 -0.5693 0.0197 0.5526 +20638TIP3 OH216536 4.175 8.157 2.605 -0.2333 -0.0721 -0.3157 +20638TIP3 H116537 4.130 8.205 2.674 1.8087 1.6137 -0.0451 +20638TIP3 H216538 4.242 8.107 2.650 -0.6736 -1.1884 -0.8560 +20639TIP3 OH216539 9.711 9.358 3.193 1.1071 0.0088 -0.0544 +20639TIP3 H116540 9.781 9.306 3.153 -0.4135 -1.6844 -0.6559 +20639TIP3 H216541 9.737 9.367 3.284 1.8171 -1.1096 -0.1274 +20640TIP3 OH216542 0.078 9.308 20.128 0.3939 0.4157 -0.3703 +20640TIP3 H116543 0.017 9.329 20.198 -0.8032 0.4422 -1.3830 +20640TIP3 H216544 0.054 9.367 20.056 1.1393 -0.0630 -1.0391 +20641TIP3 OH216545 5.126 1.239 3.907 0.2751 0.0261 -0.5071 +20641TIP3 H116546 5.208 1.191 3.922 1.6865 2.5456 0.3594 +20641TIP3 H216547 5.131 1.313 3.967 -2.5114 0.4646 -0.7093 +20642TIP3 OH216548 5.384 4.455 2.651 -0.3163 -0.5091 -0.2331 +20642TIP3 H116549 5.409 4.542 2.682 -1.9248 -0.4219 0.9796 +20642TIP3 H216550 5.290 4.462 2.633 -0.2572 -1.7211 -1.1706 +20643TIP3 OH216551 9.981 0.317 20.113 0.2392 0.1803 0.5297 +20643TIP3 H116552 10.019 0.404 20.125 -0.5910 0.5955 0.2021 +20643TIP3 H216553 10.043 0.258 20.156 0.0815 1.0739 2.0171 +20644TIP3 OH216554 2.156 10.711 1.065 -0.1939 -0.0252 -0.9812 +20644TIP3 H116555 2.084 10.651 1.045 -1.1874 0.9924 -0.5926 +20644TIP3 H216556 2.235 10.661 1.046 -1.0006 -0.6268 -3.0949 +20645TIP3 OH216557 1.914 2.867 19.455 0.0855 0.0927 0.3879 +20645TIP3 H116558 2.001 2.900 19.430 0.5637 -0.4120 1.3597 +20645TIP3 H216559 1.932 2.789 19.507 -0.8533 1.2324 2.5504 +20646TIP3 OH216560 2.041 8.850 0.075 -0.6528 -0.0658 -0.6159 +20646TIP3 H116561 2.090 8.913 0.128 -0.5166 -0.2560 -0.5128 +20646TIP3 H216562 2.026 8.894 -0.008 -2.5940 1.0211 0.2442 +20647TIP3 OH216563 3.393 3.782 0.239 -0.3677 -0.3792 -0.3702 +20647TIP3 H116564 3.476 3.750 0.203 -1.7247 -3.6650 -0.9358 +20647TIP3 H216565 3.328 3.760 0.172 -1.8147 1.7245 0.2376 +20648TIP3 OH216566 1.884 10.562 22.453 -0.2067 -0.1932 -0.2171 +20648TIP3 H116567 1.790 10.565 22.435 0.1059 -2.9702 -3.0975 +20648TIP3 H216568 1.899 10.474 22.487 1.5258 -0.3334 -1.2371 +20649TIP3 OH216569 0.164 9.866 0.975 0.2590 -0.2597 -0.1870 +20649TIP3 H116570 0.152 9.940 0.915 -2.3344 -0.6373 -0.2392 +20649TIP3 H216571 0.142 9.902 1.061 0.2882 -0.6359 -0.0245 +20650TIP3 OH216572 9.819 2.188 21.557 0.7053 0.2618 -0.2722 +20650TIP3 H116573 9.869 2.214 21.635 -0.3289 -0.0414 0.5099 +20650TIP3 H216574 9.730 2.177 21.588 0.1412 0.7514 -1.6435 +20651TIP3 OH216575 0.172 2.511 1.708 -0.3285 -0.5192 -0.9309 +20651TIP3 H116576 0.186 2.471 1.623 -0.5458 0.6923 -1.5536 +20651TIP3 H216577 0.244 2.477 1.762 -0.1524 -1.2429 -1.5949 +20652TIP3 OH216578 11.297 0.563 1.128 0.2427 -0.5208 0.0888 +20652TIP3 H116579 11.318 0.511 1.205 -0.1901 -0.9748 -0.1032 +20652TIP3 H216580 11.312 0.654 1.156 -0.8915 -0.6104 1.0158 +20653TIP3 OH216581 3.560 7.203 0.067 0.2667 -0.2572 0.0926 +20653TIP3 H116582 3.621 7.168 0.132 -0.0680 -0.2954 0.3912 +20653TIP3 H216583 3.585 7.160 -0.015 0.5323 -0.3989 0.2452 +20654TIP3 OH216584 11.504 4.953 22.313 -0.0821 0.4268 0.8363 +20654TIP3 H116585 11.523 5.041 22.282 0.6834 0.5663 1.6530 +20654TIP3 H216586 11.512 4.897 22.236 2.1817 0.6929 0.8141 +20655TIP3 OH216587 2.643 0.900 20.418 -0.0613 -0.6053 0.3198 +20655TIP3 H116588 2.655 0.831 20.353 1.2382 -2.2103 2.1480 +20655TIP3 H216589 2.595 0.969 20.371 0.0734 -2.0096 -2.0586 +20656TIP3 OH216590 6.893 0.291 18.605 -0.4834 -0.3764 -0.1699 +20656TIP3 H116591 6.929 0.219 18.657 1.1848 -1.3319 -2.4943 +20656TIP3 H216592 6.966 0.351 18.593 -1.3663 0.8066 0.1606 +20657TIP3 OH216593 2.167 4.045 19.708 -0.4584 -0.0837 -0.4762 +20657TIP3 H116594 2.102 3.976 19.719 0.0382 -0.5218 -0.2422 +20657TIP3 H216595 2.204 4.057 19.796 -0.4114 0.3570 -0.5500 +20658TIP3 OH216596 5.654 1.646 19.280 0.1451 0.2061 0.2645 +20658TIP3 H116597 5.707 1.567 19.269 -2.3500 -1.5523 -0.0050 +20658TIP3 H216598 5.620 1.638 19.369 -0.8884 0.4589 -0.1042 +20659TIP3 OH216599 0.186 6.432 2.747 -0.0484 0.5155 -0.2068 +20659TIP3 H116600 0.181 6.516 2.701 -1.1555 1.1794 1.0832 +20659TIP3 H216601 0.103 6.389 2.727 -0.2576 0.5280 0.6038 +20660TIP3 OH216602 8.110 3.034 1.121 -0.4929 0.1231 0.2968 +20660TIP3 H116603 8.073 3.085 1.194 -0.5354 0.2098 0.2143 +20660TIP3 H216604 8.035 3.006 1.070 -0.5512 -0.9034 0.9141 +20661TIP3 OH216605 4.645 5.561 3.060 -0.4322 -0.6597 -0.3230 +20661TIP3 H116606 4.636 5.620 2.985 0.2410 -1.3035 -0.9287 +20661TIP3 H216607 4.739 5.547 3.069 -0.4994 -0.5904 0.6561 +20662TIP3 OH216608 6.243 1.105 21.152 -0.5509 0.3407 -0.0365 +20662TIP3 H116609 6.324 1.136 21.190 -0.8606 -0.2689 1.1524 +20662TIP3 H216610 6.270 1.037 21.090 0.0122 1.9104 -1.5925 +20663TIP3 OH216611 5.520 3.057 3.765 -0.7487 0.0472 0.0124 +20663TIP3 H116612 5.583 3.023 3.829 -0.9871 -0.6777 -0.1348 +20663TIP3 H216613 5.554 3.028 3.680 -0.7983 0.4306 -0.1419 +20664TIP3 OH216614 0.961 9.690 22.296 0.0041 0.1522 -0.1473 +20664TIP3 H116615 1.049 9.721 22.275 -0.5063 0.3861 -2.2395 +20664TIP3 H216616 0.972 9.596 22.309 0.4510 -0.0062 -1.4479 +20665TIP3 OH216617 5.421 3.455 0.366 0.2463 -1.1259 0.2391 +20665TIP3 H116618 5.511 3.486 0.364 0.3935 -1.6019 -1.1042 +20665TIP3 H216619 5.421 3.383 0.430 0.7463 -0.9461 0.4434 +20666TIP3 OH216620 5.796 2.407 20.625 -0.0389 0.0349 -0.1562 +20666TIP3 H116621 5.719 2.450 20.587 1.8822 2.2723 -1.8856 +20666TIP3 H216622 5.780 2.313 20.614 -1.2457 0.4881 -3.3226 +20667TIP3 OH216623 8.180 7.579 0.448 -0.0926 0.0114 0.6159 +20667TIP3 H116624 8.204 7.614 0.362 -0.6366 -0.7796 0.1245 +20667TIP3 H216625 8.090 7.607 0.461 0.3191 1.0100 1.4079 +20668TIP3 OH216626 1.613 4.404 2.242 0.8061 -1.1109 -0.3593 +20668TIP3 H116627 1.703 4.373 2.229 0.7331 -1.6719 0.3979 +20668TIP3 H216628 1.562 4.325 2.257 0.3546 -0.7299 0.1432 +20669TIP3 OH216629 7.224 0.381 1.323 0.2010 0.1898 0.1432 +20669TIP3 H116630 7.299 0.345 1.277 0.3255 0.6921 -0.0563 +20669TIP3 H216631 7.148 0.337 1.285 0.3027 0.6062 -0.5496 +20670TIP3 OH216632 4.053 5.567 19.851 -0.3299 -0.2890 0.0605 +20670TIP3 H116633 4.034 5.563 19.944 0.1156 -0.5473 0.1417 +20670TIP3 H216634 3.969 5.586 19.810 -0.7463 -1.2982 0.4175 +20671TIP3 OH216635 10.071 3.651 19.927 -0.4970 -0.5122 0.0178 +20671TIP3 H116636 10.070 3.565 19.886 1.1099 -0.4825 -0.1463 +20671TIP3 H216637 10.135 3.701 19.876 -1.4991 0.8288 0.0290 +20672TIP3 OH216638 11.442 5.541 20.685 -0.2768 -0.4178 -0.1663 +20672TIP3 H116639 11.357 5.557 20.645 -1.0582 0.2743 1.6770 +20672TIP3 H216640 11.499 5.608 20.649 -0.6233 -0.5576 -1.0088 +20673TIP3 OH216641 4.855 6.631 3.593 0.2617 0.1035 0.5898 +20673TIP3 H116642 4.937 6.675 3.570 2.1251 -2.8432 0.9678 +20673TIP3 H216643 4.797 6.647 3.519 0.2741 4.0227 1.2144 +20674TIP3 OH216644 4.838 1.276 20.636 -0.1649 -0.2927 0.1329 +20674TIP3 H116645 4.746 1.272 20.611 0.2063 0.2341 -1.3698 +20674TIP3 H216646 4.872 1.188 20.619 0.1153 0.0893 -1.4454 +20675TIP3 OH216647 1.186 2.430 19.755 0.1031 -0.3010 0.5827 +20675TIP3 H116648 1.170 2.521 19.778 -1.9411 0.0601 -1.8796 +20675TIP3 H216649 1.101 2.387 19.768 0.5701 -1.4410 0.0014 +20676TIP3 OH216650 6.469 11.010 3.769 -1.0215 0.6797 -0.3250 +20676TIP3 H116651 6.479 11.103 3.792 -1.1051 0.8674 -1.0225 +20676TIP3 H216652 6.375 10.995 3.770 -0.9667 0.3445 0.7459 +20677TIP3 OH216653 -0.003 7.103 20.232 -0.0372 0.4464 -0.6981 +20677TIP3 H116654 0.007 7.166 20.303 1.8062 1.5398 -1.8601 +20677TIP3 H216655 0.074 7.046 20.239 -1.1365 -1.0600 -0.3191 +20678TIP3 OH216656 5.628 2.924 3.545 -0.3392 -0.5503 -0.3655 +20678TIP3 H116657 5.676 2.842 3.554 -1.3172 -1.3631 -2.0457 +20678TIP3 H216658 5.691 2.985 3.508 0.3610 -0.5423 0.7849 +20679TIP3 OH216659 5.277 10.689 2.469 0.2344 -0.0658 -0.1026 +20679TIP3 H116660 5.302 10.616 2.526 -0.2416 -0.5267 -0.4820 +20679TIP3 H216661 5.292 10.767 2.522 -0.5791 -0.5076 0.8007 +20680TIP3 OH216662 7.390 6.509 3.964 -0.5004 -0.1064 -0.3491 +20680TIP3 H116663 7.347 6.446 4.022 -1.0240 0.8344 0.3070 +20680TIP3 H216664 7.482 6.505 3.990 -0.5539 -0.4783 -0.1968 +20681TIP3 OH216665 10.918 4.204 19.961 -0.4384 0.0348 -0.4797 +20681TIP3 H116666 10.992 4.177 20.016 -0.2670 1.2302 -0.0943 +20681TIP3 H216667 10.920 4.299 19.963 -0.8879 0.1007 -1.9761 +20682TIP3 OH216668 6.058 0.044 0.066 0.2593 -0.6184 -0.1755 +20682TIP3 H116669 6.023 -0.037 0.104 -0.1630 0.2929 1.4675 +20682TIP3 H216670 5.987 0.108 0.075 0.7562 0.0727 -0.9995 +20683TIP3 OH216671 6.310 6.640 22.212 0.2942 0.1084 -0.8131 +20683TIP3 H116672 6.305 6.559 22.162 0.3688 -0.1059 -0.4777 +20683TIP3 H216673 6.392 6.633 22.261 -1.8790 -1.8500 2.9977 +20684TIP3 OH216674 6.662 6.407 2.519 -0.1778 -0.6241 -0.2086 +20684TIP3 H116675 6.623 6.491 2.542 1.0294 0.0831 -0.6516 +20684TIP3 H216676 6.601 6.367 2.458 -0.1725 0.4915 -0.9624 +20685TIP3 OH216677 1.908 3.560 20.099 0.1029 -0.0463 -0.0436 +20685TIP3 H116678 1.922 3.480 20.049 -2.8478 -0.5681 -0.2115 +20685TIP3 H216679 1.923 3.534 20.190 -1.5984 -1.0741 -0.0135 +20686TIP3 OH216680 5.937 4.031 1.519 0.1605 0.1484 0.1257 +20686TIP3 H116681 6.001 4.088 1.562 -0.6684 0.9332 0.3655 +20686TIP3 H216682 5.942 3.948 1.567 1.0874 0.1484 0.0483 +20687TIP3 OH216683 1.380 8.368 0.478 -0.3257 -0.3572 0.0930 +20687TIP3 H116684 1.337 8.342 0.396 -1.9280 0.3588 0.6525 +20687TIP3 H216685 1.421 8.452 0.458 -0.4183 -0.3517 -0.0768 +20688TIP3 OH216686 6.095 4.283 2.417 -0.2677 0.0266 -0.8680 +20688TIP3 H116687 6.108 4.269 2.511 0.7672 -0.5264 -1.0717 +20688TIP3 H216688 6.090 4.378 2.407 0.1325 0.1136 -0.3026 +20689TIP3 OH216689 3.508 11.101 19.437 -0.0397 0.4098 -0.5404 +20689TIP3 H116690 3.519 11.009 19.411 -1.3919 0.0790 -0.0421 +20689TIP3 H216691 3.586 11.145 19.402 0.4738 -0.8564 -1.0794 +20690TIP3 OH216692 1.471 1.905 2.702 0.0179 0.3326 0.2183 +20690TIP3 H116693 1.412 1.838 2.668 0.6810 0.1772 -0.6535 +20690TIP3 H216694 1.419 1.986 2.697 -0.7776 -0.0878 1.2602 +20691TIP3 OH216695 0.362 8.638 19.067 -0.0491 -0.6327 -0.2137 +20691TIP3 H116696 0.354 8.545 19.046 -0.1010 -0.4571 -0.9926 +20691TIP3 H216697 0.422 8.672 19.001 1.3995 -0.4579 1.1446 +20692TIP3 OH216698 4.405 3.372 22.212 0.0289 0.4931 -0.1411 +20692TIP3 H116699 4.359 3.434 22.155 1.2258 -0.6958 -2.5394 +20692TIP3 H216700 4.337 3.340 22.272 -1.0830 2.4608 -0.2640 +20693TIP3 OH216701 4.669 6.851 19.995 -0.1267 0.1382 -0.1304 +20693TIP3 H116702 4.700 6.911 19.926 -1.3459 -1.3728 -2.1221 +20693TIP3 H216703 4.709 6.767 19.973 -2.6776 -1.0399 -0.7462 +20694TIP3 OH216704 11.031 3.230 0.869 -0.4254 0.1783 0.2239 +20694TIP3 H116705 11.079 3.217 0.950 -0.8274 0.3370 0.4905 +20694TIP3 H216706 10.989 3.316 0.879 0.7789 0.9096 -0.7974 +20695TIP3 OH216707 1.695 6.400 0.197 0.0782 -0.0468 0.4112 +20695TIP3 H116708 1.747 6.471 0.234 1.3890 -1.2410 0.9796 +20695TIP3 H216709 1.736 6.320 0.232 -0.2258 -1.1552 -1.5872 +20696TIP3 OH216710 3.011 0.176 1.895 0.9880 0.2853 -0.2832 +20696TIP3 H116711 3.070 0.148 1.965 0.2036 1.4136 0.8732 +20696TIP3 H216712 3.013 0.104 1.832 3.7067 0.3484 -0.3944 +20697TIP3 OH216713 4.725 2.446 21.154 -0.5301 -0.3980 -0.0925 +20697TIP3 H116714 4.633 2.470 21.139 -1.1331 -2.2785 0.3159 +20697TIP3 H216715 4.746 2.386 21.082 0.2264 -0.3746 0.0963 +20698TIP3 OH216716 3.095 7.489 22.392 0.6752 -0.0669 0.0031 +20698TIP3 H116717 3.024 7.508 22.332 1.1424 -0.8980 -0.8474 +20698TIP3 H216718 3.058 7.427 22.455 0.3654 0.3107 0.1972 +20699TIP3 OH216719 0.511 1.810 1.226 0.5478 0.4304 -0.2444 +20699TIP3 H116720 0.580 1.876 1.218 1.7079 -0.6769 0.3101 +20699TIP3 H216721 0.529 1.749 1.155 -0.1948 0.4150 -0.4224 +20700TIP3 OH216722 5.598 2.501 21.094 -0.2643 0.4218 -0.1572 +20700TIP3 H116723 5.595 2.588 21.054 0.1096 0.2752 -0.5100 +20700TIP3 H216724 5.689 2.473 21.082 0.1158 0.7637 1.6170 +20701TIP3 OH216725 0.240 8.404 19.938 0.0216 0.2393 0.2041 +20701TIP3 H116726 0.146 8.410 19.952 -0.0117 0.7334 -0.2064 +20701TIP3 H216727 0.277 8.401 20.026 -0.2740 1.8116 0.4106 +20702TIP3 OH216728 5.808 11.504 18.492 0.3673 -0.0127 0.5866 +20702TIP3 H116729 5.782 11.415 18.517 2.8424 -0.7283 0.8495 +20702TIP3 H216730 5.746 11.528 18.424 -1.0497 -1.4949 1.2725 +20703TIP3 OH216731 7.441 2.811 20.207 -0.0408 -0.1267 -0.2631 +20703TIP3 H116732 7.385 2.768 20.272 0.4518 -0.1774 0.1294 +20703TIP3 H216733 7.503 2.862 20.259 2.2976 -2.4880 -0.5503 +20704TIP3 OH216734 9.319 2.164 3.327 -0.5434 -0.6084 0.1460 +20704TIP3 H116735 9.228 2.160 3.358 -1.2928 -1.0136 -1.9280 +20704TIP3 H216736 9.361 2.088 3.366 -0.7078 0.2513 2.1350 +20705TIP3 OH216737 2.148 9.173 1.769 -0.1177 0.6284 -0.4402 +20705TIP3 H116738 2.172 9.233 1.698 0.0472 -0.4487 -1.3174 +20705TIP3 H216739 2.061 9.201 1.795 -0.9707 -0.1110 -2.3526 +20706TIP3 OH216740 8.265 0.955 0.990 0.1174 -0.0130 0.0320 +20706TIP3 H116741 8.235 0.864 0.984 -0.0817 0.0916 -0.6800 +20706TIP3 H216742 8.185 1.007 0.978 0.5453 0.2666 -1.7956 +20707TIP3 OH216743 10.081 3.644 1.858 0.0296 -0.3014 0.2759 +20707TIP3 H116744 9.992 3.678 1.870 0.1981 -0.4423 2.2800 +20707TIP3 H216745 10.132 3.685 1.928 1.1210 -1.6602 0.3167 +20708TIP3 OH216746 3.604 2.472 21.421 -0.0374 1.0935 0.2013 +20708TIP3 H116747 3.574 2.499 21.508 2.1404 2.6047 0.5428 +20708TIP3 H216748 3.690 2.512 21.411 0.8120 -1.0120 -1.7196 +20709TIP3 OH216749 11.326 7.100 20.839 0.7646 0.2542 -0.4500 +20709TIP3 H116750 11.337 7.047 20.919 0.1915 -0.5129 -0.8608 +20709TIP3 H216751 11.232 7.112 20.832 0.8412 0.6301 -0.8167 +20710TIP3 OH216752 1.005 4.411 19.775 -0.5609 0.2003 0.9814 +20710TIP3 H116753 0.985 4.390 19.866 -0.1089 -0.2367 0.9839 +20710TIP3 H216754 0.926 4.382 19.727 -0.1860 -1.0168 1.0569 +20711TIP3 OH216755 9.811 3.669 20.262 0.2114 0.4423 -0.1854 +20711TIP3 H116756 9.747 3.599 20.270 1.2678 -0.7105 -1.5006 +20711TIP3 H216757 9.759 3.750 20.266 -1.0571 -0.3942 0.9758 +20712TIP3 OH216758 6.266 5.266 20.241 0.0931 -0.5019 0.2307 +20712TIP3 H116759 6.243 5.230 20.155 0.2594 -1.4137 0.5571 +20712TIP3 H216760 6.182 5.292 20.278 -0.3334 -2.6065 0.8769 +20713TIP3 OH216761 2.528 10.362 0.345 -0.0194 0.9823 0.1518 +20713TIP3 H116762 2.476 10.336 0.421 -1.2695 0.9415 -0.6859 +20713TIP3 H216763 2.508 10.455 0.333 -1.2150 0.5919 -1.1417 +20714TIP3 OH216764 4.700 5.288 19.451 0.5809 -0.0168 -0.3439 +20714TIP3 H116765 4.639 5.244 19.392 -0.6983 1.0737 0.1329 +20714TIP3 H216766 4.778 5.232 19.451 -0.6317 -1.7680 -0.4647 +20715TIP3 OH216767 8.261 8.657 2.655 -0.1412 -0.1395 0.1726 +20715TIP3 H116768 8.333 8.695 2.604 -0.2700 0.8130 0.6793 +20715TIP3 H216769 8.192 8.723 2.652 -0.4204 -0.3919 0.9555 +20716TIP3 OH216770 1.768 9.915 2.504 -0.9699 -0.4066 -0.6435 +20716TIP3 H116771 1.755 9.966 2.584 -0.4997 1.0860 -1.4749 +20716TIP3 H216772 1.689 9.862 2.495 -1.1502 -0.3710 0.6398 +20717TIP3 OH216773 6.607 3.591 1.605 -0.3001 0.2314 -0.0046 +20717TIP3 H116774 6.608 3.496 1.592 0.5619 0.1630 0.5537 +20717TIP3 H216775 6.686 3.610 1.655 -1.3178 1.0391 1.3620 +20718TIP3 OH216776 9.034 10.631 1.998 0.4450 0.0064 0.0937 +20718TIP3 H116777 9.104 10.686 2.032 -0.3556 0.7789 0.5475 +20718TIP3 H216778 9.040 10.640 1.903 1.3128 -0.3982 0.1042 +20719TIP3 OH216779 11.237 4.528 22.365 -0.4472 0.3493 -0.0005 +20719TIP3 H116780 11.210 4.509 22.275 -0.1185 -0.7739 0.1327 +20719TIP3 H216781 11.333 4.517 22.364 -0.2057 2.1376 0.0612 +20720TIP3 OH216782 3.709 11.097 1.171 0.3759 -0.4653 -0.3052 +20720TIP3 H116783 3.709 11.188 1.141 0.6350 -0.8531 -1.5300 +20720TIP3 H216784 3.801 11.071 1.171 0.2086 -1.1109 -1.2006 +20721TIP3 OH216785 7.883 3.252 3.124 0.5057 -0.6311 -0.1849 +20721TIP3 H116786 7.856 3.234 3.035 0.6188 -4.4073 0.4084 +20721TIP3 H216787 7.803 3.243 3.176 0.3635 1.8721 0.1818 +20722TIP3 OH216788 1.881 3.072 21.576 -0.1312 0.0044 -0.6995 +20722TIP3 H116789 1.950 3.024 21.531 -1.0590 -0.9427 -1.1495 +20722TIP3 H216790 1.926 3.120 21.645 0.9898 -0.4990 -1.0673 +20723TIP3 OH216791 7.941 2.246 2.490 -0.5118 0.1940 0.0369 +20723TIP3 H116792 8.025 2.231 2.533 -1.5260 -1.9077 1.4065 +20723TIP3 H216793 7.961 2.244 2.397 0.7511 -1.9110 0.3017 +20724TIP3 OH216794 5.534 5.382 4.343 0.6415 -0.3308 -0.1065 +20724TIP3 H116795 5.595 5.348 4.408 2.0836 0.0364 -1.2308 +20724TIP3 H216796 5.511 5.470 4.374 1.0767 -0.2749 0.0554 +20725TIP3 OH216797 7.637 4.656 2.666 0.2003 -0.5421 -0.3379 +20725TIP3 H116798 7.706 4.699 2.617 -0.4077 0.4927 -0.3094 +20725TIP3 H216799 7.558 4.668 2.613 -0.4086 0.3310 0.7323 +20726TIP3 OH216800 6.706 4.537 1.762 -0.2494 0.0388 0.1796 +20726TIP3 H116801 6.758 4.512 1.839 -1.4267 -0.3872 0.8544 +20726TIP3 H216802 6.655 4.459 1.741 -2.1233 1.0261 0.7885 +20727TIP3 OH216803 9.262 7.421 18.640 0.1410 0.1354 0.7062 +20727TIP3 H116804 9.300 7.348 18.591 -0.4530 0.4299 -0.2293 +20727TIP3 H216805 9.168 7.414 18.623 0.1740 1.8785 -0.5229 +20728TIP3 OH216806 5.494 4.131 0.824 -0.2832 -0.5324 -0.1160 +20728TIP3 H116807 5.467 4.181 0.747 -0.5655 0.7044 0.7552 +20728TIP3 H216808 5.580 4.097 0.801 0.0994 0.6950 -0.6084 +20729TIP3 OH216809 9.977 10.895 2.385 -0.0867 0.0439 0.5389 +20729TIP3 H116810 9.897 10.947 2.381 -1.7898 -2.2238 2.1029 +20729TIP3 H216811 9.994 10.871 2.294 -0.9789 0.8688 0.1316 +20730TIP3 OH216812 4.568 10.616 20.227 -0.0715 -0.2718 0.6526 +20730TIP3 H116813 4.549 10.531 20.189 -1.9404 1.1636 -1.9873 +20730TIP3 H216814 4.482 10.655 20.243 0.6621 1.9333 -0.3514 +20731TIP3 OH216815 9.277 9.678 22.296 -0.3499 0.2679 0.3596 +20731TIP3 H116816 9.275 9.641 22.384 1.1463 -1.9984 -0.4810 +20731TIP3 H216817 9.334 9.755 22.303 0.6341 -0.5233 1.1549 +20732TIP3 OH216818 2.116 2.265 22.051 -0.2407 -0.1685 0.2337 +20732TIP3 H116819 2.079 2.186 22.011 -0.1107 0.2189 -0.6700 +20732TIP3 H216820 2.125 2.242 22.144 -0.9775 -0.9233 0.1328 +20733TIP3 OH216821 6.858 4.383 1.593 -0.5284 -0.0798 0.0082 +20733TIP3 H116822 6.827 4.376 1.503 -0.1054 2.2431 -0.3761 +20733TIP3 H216823 6.826 4.468 1.623 0.0141 -0.4577 1.7895 +20734TIP3 OH216824 4.523 2.553 20.691 0.4496 -0.7526 -0.4282 +20734TIP3 H116825 4.527 2.621 20.624 1.3995 -1.3285 -0.9847 +20734TIP3 H216826 4.579 2.585 20.762 -0.2774 -0.3006 -0.0514 +20735TIP3 OH216827 6.758 4.891 21.404 -0.3138 -0.2089 -0.4194 +20735TIP3 H116828 6.788 4.811 21.447 1.1064 0.0048 -0.9330 +20735TIP3 H216829 6.665 4.876 21.386 -0.5711 -0.9144 1.2900 +20736TIP3 OH216830 4.760 0.700 20.389 0.4175 -0.0306 -0.3865 +20736TIP3 H116831 4.724 0.692 20.301 2.5097 -0.6848 -1.2506 +20736TIP3 H216832 4.841 0.751 20.377 1.8501 -1.9062 0.7705 +20737TIP3 OH216833 6.717 8.715 22.198 -0.0326 -0.5305 -0.1844 +20737TIP3 H116834 6.745 8.737 22.109 -0.4662 0.7904 -0.0135 +20737TIP3 H216835 6.798 8.715 22.249 0.0362 0.2380 -0.2861 +20738TIP3 OH216836 6.754 1.959 3.316 0.0453 -0.0280 -0.0191 +20738TIP3 H116837 6.749 1.905 3.395 0.4799 -0.4843 -0.3005 +20738TIP3 H216838 6.782 2.045 3.349 0.8940 -0.3944 0.2584 +20739TIP3 OH216839 10.069 7.309 2.299 -0.4249 0.4870 0.1737 +20739TIP3 H116840 10.018 7.229 2.311 0.6926 -0.1539 0.8217 +20739TIP3 H216841 10.017 7.361 2.238 -0.9292 -0.9515 -0.6859 +20740TIP3 OH216842 7.247 6.702 0.455 0.3844 -0.6642 0.1223 +20740TIP3 H116843 7.186 6.751 0.510 1.3308 -0.4152 0.9867 +20740TIP3 H216844 7.332 6.712 0.499 1.0426 -1.0291 -1.0229 +20741TIP3 OH216845 3.483 1.375 1.507 -0.0749 0.0227 -0.4790 +20741TIP3 H116846 3.533 1.439 1.556 0.7566 -1.8720 1.3104 +20741TIP3 H216847 3.548 1.318 1.466 -0.7413 -1.0753 -0.0763 +20742TIP3 OH216848 4.734 5.761 1.244 -0.9512 -0.4854 -0.0926 +20742TIP3 H116849 4.816 5.716 1.222 -1.4134 -1.0856 -0.6398 +20742TIP3 H216850 4.679 5.694 1.283 -0.9519 0.0746 0.8938 +20743TIP3 OH216851 3.362 3.838 19.664 -0.3517 0.1460 -0.0694 +20743TIP3 H116852 3.364 3.772 19.733 1.6350 1.0319 0.8113 +20743TIP3 H216853 3.270 3.862 19.656 -0.8586 -1.3626 0.9162 +20744TIP3 OH216854 0.253 9.486 20.918 -0.2744 0.5786 -0.0360 +20744TIP3 H116855 0.293 9.405 20.887 0.1829 1.3531 -1.5299 +20744TIP3 H216856 0.223 9.464 21.007 -0.3226 -1.2669 -0.4552 +20745TIP3 OH216857 6.469 10.863 20.214 -0.0688 0.3360 -0.4347 +20745TIP3 H116858 6.439 10.808 20.286 1.0425 1.1967 0.7103 +20745TIP3 H216859 6.389 10.884 20.165 -1.1781 1.3972 1.7026 +20746TIP3 OH216860 4.863 3.076 3.485 0.6599 -0.0396 -0.2118 +20746TIP3 H116861 4.772 3.073 3.455 0.2950 1.5161 0.6699 +20746TIP3 H216862 4.857 3.087 3.579 1.7177 2.3576 -0.3659 +20747TIP3 OH216863 5.268 11.472 2.118 -0.2194 -0.1261 0.3532 +20747TIP3 H116864 5.359 11.499 2.104 -0.4885 0.9423 0.6092 +20747TIP3 H216865 5.255 11.481 2.213 -0.4523 -0.7508 0.3861 +20748TIP3 OH216866 8.732 8.558 2.732 -0.0652 0.8118 0.7620 +20748TIP3 H116867 8.698 8.483 2.781 0.6929 0.2984 0.5304 +20748TIP3 H216868 8.707 8.635 2.784 -0.8657 0.4004 0.9922 +20749TIP3 OH216869 10.598 8.391 0.719 -0.1093 -0.2202 0.0449 +20749TIP3 H116870 10.513 8.434 0.714 -0.8608 -1.5792 0.6764 +20749TIP3 H216871 10.625 8.402 0.810 -0.5574 -1.4919 0.3517 +20750TIP3 OH216872 5.183 11.179 2.814 0.3257 0.2509 -0.5169 +20750TIP3 H116873 5.139 11.113 2.868 1.4956 -2.5813 -2.7560 +20750TIP3 H216874 5.113 11.216 2.760 -0.3178 0.7896 0.6360 +20751TIP3 OH216875 6.142 9.898 1.158 0.1392 -0.2680 -0.2260 +20751TIP3 H116876 6.205 9.869 1.224 0.5125 0.3062 -0.3186 +20751TIP3 H216877 6.056 9.878 1.196 0.3555 -0.2316 0.2977 +20752TIP3 OH216878 3.586 9.247 19.291 -0.3444 0.1668 -0.0017 +20752TIP3 H116879 3.525 9.192 19.242 0.4787 -0.9846 0.2200 +20752TIP3 H216880 3.670 9.201 19.284 -0.0400 0.3863 1.8009 +20753TIP3 OH216881 0.440 5.819 3.426 -0.0116 0.2383 -0.8974 +20753TIP3 H116882 0.365 5.803 3.483 0.6419 -0.7710 -0.2808 +20753TIP3 H216883 0.443 5.744 3.368 0.9837 -0.1595 -0.3686 +20754TIP3 OH216884 8.368 10.951 0.051 0.0890 0.2102 -0.9439 +20754TIP3 H116885 8.458 10.922 0.065 0.6106 2.7184 1.8572 +20754TIP3 H216886 8.375 11.024 -0.009 0.3000 1.8363 0.9654 +20755TIP3 OH216887 8.793 11.357 20.971 0.1771 0.3823 -0.2918 +20755TIP3 H116888 8.837 11.442 20.962 0.5836 0.0729 -1.4959 +20755TIP3 H216889 8.838 11.314 21.044 1.5861 0.2655 -1.1962 +20756TIP3 OH216890 3.050 9.444 3.445 0.2881 -0.4485 0.3020 +20756TIP3 H116891 3.092 9.480 3.523 1.4793 -0.0668 -0.4779 +20756TIP3 H216892 3.122 9.430 3.384 -0.9772 4.4472 -2.8776 +20757TIP3 OH216893 6.620 7.536 19.871 0.0196 -0.0170 0.3482 +20757TIP3 H116894 6.547 7.516 19.929 0.8413 0.1640 1.4775 +20757TIP3 H216895 6.619 7.631 19.863 0.3658 0.0187 0.6931 +20758TIP3 OH216896 6.390 7.926 3.765 -0.3377 -0.4257 -0.2708 +20758TIP3 H116897 6.331 8.000 3.778 1.4412 1.3608 -1.7806 +20758TIP3 H216898 6.341 7.867 3.708 -1.3856 0.0776 0.0819 +20759TIP3 OH216899 0.684 6.170 0.511 0.3918 -0.5178 -0.1427 +20759TIP3 H116900 0.699 6.173 0.605 -0.6838 -1.4364 0.0822 +20759TIP3 H216901 0.620 6.100 0.499 -0.5136 0.4899 -1.4249 +20760TIP3 OH216902 4.612 5.775 2.872 -0.0497 -0.6564 0.2090 +20760TIP3 H116903 4.661 5.759 2.792 1.2740 -3.5799 1.4349 +20760TIP3 H216904 4.659 5.845 2.917 0.7167 -0.7646 -0.4082 +20761TIP3 OH216905 5.907 6.210 3.867 0.6612 0.2195 -0.1108 +20761TIP3 H116906 5.942 6.144 3.807 1.1347 -0.1057 0.5121 +20761TIP3 H216907 5.815 6.188 3.877 -0.0256 1.6362 -2.5161 +20762TIP3 OH216908 9.222 2.147 3.670 0.7103 -0.0618 0.2996 +20762TIP3 H116909 9.160 2.082 3.701 0.3351 0.2003 0.1061 +20762TIP3 H216910 9.270 2.102 3.600 -1.1019 0.5504 -1.4312 +20763TIP3 OH216911 0.503 11.237 0.999 0.6217 0.0359 0.2807 +20763TIP3 H116912 0.448 11.163 0.976 -0.8596 0.8494 1.0126 +20763TIP3 H216913 0.503 11.238 1.095 0.7329 0.8967 0.2809 +20764TIP3 OH216914 7.083 6.160 0.370 0.0030 0.3992 -0.5000 +20764TIP3 H116915 7.067 6.066 0.363 0.0125 0.3782 -0.2525 +20764TIP3 H216916 7.076 6.179 0.463 2.5836 0.1733 -0.1939 +20765TIP3 OH216917 2.298 6.207 2.980 0.6252 -0.1948 -0.3033 +20765TIP3 H116918 2.326 6.183 2.892 0.6621 -0.0776 -0.3232 +20765TIP3 H216919 2.212 6.247 2.967 1.0108 0.6164 -0.3789 +20766TIP3 OH216920 9.299 4.418 19.453 -0.2590 0.7700 0.2278 +20766TIP3 H116921 9.255 4.350 19.401 -0.0916 1.8769 -1.4276 +20766TIP3 H216922 9.261 4.409 19.541 -0.3475 -1.3457 0.0278 +20767TIP3 OH216923 11.380 8.644 1.873 -0.6873 -0.6036 0.7397 +20767TIP3 H116924 11.431 8.578 1.826 -0.5893 0.5401 -0.8489 +20767TIP3 H216925 11.313 8.671 1.810 -1.1111 0.3613 1.5820 +20768TIP3 OH216926 9.954 6.230 22.279 0.3484 -0.0545 -0.1284 +20768TIP3 H116927 10.031 6.222 22.222 0.9017 -0.1863 0.6287 +20768TIP3 H216928 9.981 6.190 22.362 -0.9916 -1.3912 -0.2838 +20769TIP3 OH216929 7.745 6.018 20.347 -0.4657 -0.2607 0.0566 +20769TIP3 H116930 7.799 5.939 20.353 -0.7944 -0.6782 -1.8485 +20769TIP3 H216931 7.716 6.020 20.256 -2.2020 0.9277 0.5973 +20770TIP3 OH216932 2.341 7.759 2.717 0.1947 0.7331 -0.1717 +20770TIP3 H116933 2.424 7.798 2.745 0.2459 0.9562 -0.6135 +20770TIP3 H216934 2.360 7.722 2.630 0.0399 0.0731 0.0673 +20771TIP3 OH216935 1.380 1.120 1.469 0.1828 -0.0560 -0.5795 +20771TIP3 H116936 1.430 1.171 1.405 1.9135 -2.1991 -1.0585 +20771TIP3 H216937 1.442 1.105 1.541 -0.9831 0.2931 0.5328 +20772TIP3 OH216938 0.949 9.145 19.459 0.1224 -0.4353 -0.1765 +20772TIP3 H116939 0.935 9.236 19.433 1.8210 0.1502 0.8444 +20772TIP3 H216940 1.042 9.129 19.443 -0.4626 -2.5472 -1.9015 +20773TIP3 OH216941 8.889 9.292 21.245 -0.0084 0.1467 1.0048 +20773TIP3 H116942 8.809 9.336 21.217 0.6281 0.9320 0.3703 +20773TIP3 H216943 8.952 9.363 21.258 1.3228 -0.5920 -0.9439 +20774TIP3 OH216944 10.617 0.876 20.778 -0.4160 0.4573 -0.1494 +20774TIP3 H116945 10.596 0.967 20.800 2.0755 0.9394 0.5808 +20774TIP3 H216946 10.678 0.883 20.705 -0.7483 -0.6886 -0.5598 +20775TIP3 OH216947 2.035 9.430 3.486 0.4621 -0.0310 0.0503 +20775TIP3 H116948 1.979 9.370 3.534 -0.4639 0.2835 -0.6201 +20775TIP3 H216949 2.091 9.470 3.553 2.3378 -2.8465 0.3565 +20776TIP3 OH216950 6.253 5.748 21.202 0.2570 -0.0925 0.3051 +20776TIP3 H116951 6.192 5.821 21.198 0.7658 0.4383 1.7881 +20776TIP3 H216952 6.198 5.672 21.220 -0.2711 -0.1222 -1.2451 +20777TIP3 OH216953 3.131 5.344 20.916 0.0396 0.2050 0.1541 +20777TIP3 H116954 3.143 5.284 20.843 0.2161 -1.3817 1.4319 +20777TIP3 H216955 3.218 5.348 20.958 -0.0255 1.1838 0.2135 +20778TIP3 OH216956 7.811 0.799 20.265 0.6238 -0.2157 -0.3356 +20778TIP3 H116957 7.761 0.781 20.186 -0.8494 2.8557 -0.2343 +20778TIP3 H216958 7.884 0.853 20.235 -0.0719 1.1661 0.3723 +20779TIP3 OH216959 3.629 5.318 3.312 0.7836 0.0410 -0.3359 +20779TIP3 H116960 3.627 5.343 3.220 0.0209 -1.2902 -0.7031 +20779TIP3 H216961 3.537 5.312 3.337 0.9354 -1.5286 -0.0495 +20780TIP3 OH216962 0.645 0.753 2.264 -0.8444 0.2734 0.0130 +20780TIP3 H116963 0.608 0.700 2.193 1.3403 2.1053 -2.7209 +20780TIP3 H216964 0.704 0.693 2.311 -0.9808 -0.5629 -0.8576 +20781TIP3 OH216965 7.168 9.541 2.688 -0.0180 0.5749 0.0908 +20781TIP3 H116966 7.200 9.539 2.778 1.9895 -1.1891 -0.5846 +20781TIP3 H216967 7.072 9.547 2.696 0.1269 0.5926 2.3068 +20782TIP3 OH216968 10.828 10.672 19.310 0.0355 -0.3213 0.2365 +20782TIP3 H116969 10.856 10.587 19.276 0.5665 -0.1235 0.1629 +20782TIP3 H216970 10.753 10.696 19.255 -0.3953 -0.9357 0.5398 +20783TIP3 OH216971 3.988 9.790 1.508 -0.2350 0.3603 0.2825 +20783TIP3 H116972 3.945 9.873 1.485 1.7627 1.0729 -1.2715 +20783TIP3 H216973 3.917 9.727 1.516 -1.9643 2.3987 2.6632 +20784TIP3 OH216974 4.837 0.124 21.095 0.3147 0.3302 -0.2111 +20784TIP3 H116975 4.906 0.188 21.112 -0.4749 1.4605 -1.0897 +20784TIP3 H216976 4.834 0.118 20.999 -0.8524 0.3654 -0.1844 +20785TIP3 OH216977 4.982 2.378 21.768 0.0965 -0.4963 -0.0216 +20785TIP3 H116978 5.010 2.421 21.849 0.7763 1.3809 -1.1982 +20785TIP3 H216979 4.889 2.402 21.760 0.2496 0.0163 -0.2365 +20786TIP3 OH216980 5.710 7.909 21.516 -0.9144 0.0006 0.3010 +20786TIP3 H116981 5.676 7.920 21.605 -0.2604 -0.1167 0.5732 +20786TIP3 H216982 5.798 7.944 21.520 -1.6607 2.1769 -0.9205 +20787TIP3 OH216983 7.013 7.638 20.975 -0.1432 -0.3711 0.3458 +20787TIP3 H116984 6.922 7.635 21.002 0.1270 -1.8244 1.1969 +20787TIP3 H216985 7.061 7.593 21.045 1.1639 -0.0704 -0.3135 +20788TIP3 OH216986 8.657 3.534 1.954 0.0924 0.0923 0.0234 +20788TIP3 H116987 8.705 3.610 1.986 0.0306 -1.0653 3.2215 +20788TIP3 H216988 8.726 3.471 1.931 0.1957 -0.5385 1.9081 +20789TIP3 OH216989 1.164 3.836 20.138 -0.1542 0.3218 -0.0406 +20789TIP3 H116990 1.131 3.898 20.203 1.1058 0.7362 0.2209 +20789TIP3 H216991 1.186 3.890 20.062 0.8520 0.1947 0.1507 +20790TIP3 OH216992 6.301 11.137 2.356 -0.3284 -0.0395 1.0910 +20790TIP3 H116993 6.390 11.143 2.320 -1.1316 4.6353 -0.8453 +20790TIP3 H216994 6.308 11.179 2.442 -0.6743 0.8539 0.7000 +20791TIP3 OH216995 10.424 10.462 0.474 0.0991 -0.2653 0.2661 +20791TIP3 H116996 10.507 10.456 0.520 0.6165 -1.7317 -0.7681 +20791TIP3 H216997 10.448 10.464 0.381 -0.7366 5.0631 -0.1768 +20792TIP3 OH216998 9.712 7.255 19.859 -0.2193 0.9473 0.0743 +20792TIP3 H116999 9.665 7.223 19.936 -0.8663 1.7938 0.0485 +20792TIP3 H217000 9.671 7.208 19.786 -1.7184 2.3358 -0.0478 +20793TIP3 OH217001 11.500 11.105 3.152 -1.3323 0.5572 0.1420 +20793TIP3 H117002 11.447 11.109 3.073 -0.8290 0.3381 -0.2099 +20793TIP3 H217003 11.590 11.109 3.121 -0.9706 -2.7907 0.3972 +20794TIP3 OH217004 6.012 9.319 21.089 -0.4015 0.3464 0.7969 +20794TIP3 H117005 6.083 9.258 21.110 -0.5415 0.8397 2.8955 +20794TIP3 H217006 6.013 9.324 20.994 0.6359 -1.7110 0.6388 +20795TIP3 OH217007 11.243 3.666 1.274 0.0016 -0.8579 -0.6963 +20795TIP3 H117008 11.165 3.611 1.284 0.4432 -1.4559 -0.5084 +20795TIP3 H217009 11.209 3.750 1.241 -0.9713 -0.3947 1.2908 +20796TIP3 OH217010 2.345 3.588 3.653 -0.0565 -0.0449 -0.4284 +20796TIP3 H117011 2.271 3.543 3.693 0.3404 -0.7316 -0.4499 +20796TIP3 H217012 2.386 3.636 3.726 -0.0681 -0.2901 -0.2581 +20797TIP3 OH217013 4.055 10.426 1.811 -0.4928 1.6722 -0.0352 +20797TIP3 H117014 4.107 10.359 1.766 -1.5265 0.7969 0.0391 +20797TIP3 H217015 4.104 10.507 1.796 0.8037 0.9155 -0.1095 +20798TIP3 OH217016 0.120 2.505 0.809 0.1400 0.4200 0.0458 +20798TIP3 H117017 0.179 2.537 0.878 0.5656 -0.2110 -0.0250 +20798TIP3 H217018 0.092 2.419 0.839 2.6150 -1.1788 -1.8937 +20799TIP3 OH217019 2.830 5.493 20.169 -0.4100 -0.1357 -0.2378 +20799TIP3 H117020 2.762 5.547 20.129 -1.1151 -0.1366 0.9014 +20799TIP3 H217021 2.898 5.555 20.195 -1.5260 0.3713 1.7000 +20800TIP3 OH217022 2.819 8.830 3.166 -0.0460 -0.1374 0.2307 +20800TIP3 H117023 2.727 8.809 3.150 0.4745 -1.5182 -1.2096 +20800TIP3 H217024 2.850 8.867 3.083 1.2907 -2.0933 -0.2255 +20801TIP3 OH217025 3.314 5.628 21.057 0.4819 -0.5598 0.4601 +20801TIP3 H117026 3.278 5.570 21.123 -0.8414 -0.5209 -0.2110 +20801TIP3 H217027 3.371 5.688 21.106 -0.0005 -0.9189 1.4714 +20802TIP3 OH217028 9.322 9.988 22.467 -0.5979 0.1665 -0.0826 +20802TIP3 H117029 9.410 10.013 22.495 -0.3112 -1.3770 0.5315 +20802TIP3 H217030 9.319 10.008 22.374 0.6674 -0.4118 -0.2683 +20803TIP3 OH217031 8.459 4.673 1.860 -0.1285 0.1278 -0.1090 +20803TIP3 H117032 8.467 4.583 1.829 -0.9438 -0.4514 1.2896 +20803TIP3 H217033 8.526 4.682 1.928 1.8354 1.4720 -2.0846 +20804TIP3 OH217034 4.329 10.717 20.326 0.5836 -0.1758 -0.7159 +20804TIP3 H117035 4.249 10.724 20.273 0.1078 -0.5932 -0.0750 +20804TIP3 H217036 4.316 10.781 20.397 0.1669 -1.2282 0.1927 +20805TIP3 OH217037 7.663 2.768 21.275 0.7395 -0.3237 0.0378 +20805TIP3 H117038 7.591 2.745 21.216 0.9893 0.2521 -0.4986 +20805TIP3 H217039 7.741 2.763 21.220 0.8620 1.2662 0.0283 +20806TIP3 OH217040 5.612 10.568 0.263 0.2510 -0.0987 0.5448 +20806TIP3 H117041 5.532 10.523 0.288 -0.0534 1.0147 1.6616 +20806TIP3 H217042 5.661 10.504 0.211 -0.2380 -1.6309 1.9016 +20807TIP3 OH217043 5.691 9.374 19.857 0.0009 0.0953 -0.7060 +20807TIP3 H117044 5.746 9.416 19.791 -0.6455 2.8304 0.3314 +20807TIP3 H217045 5.671 9.444 19.919 -3.4161 -1.0763 -0.2446 +20808TIP3 OH217046 3.261 6.286 1.663 0.8624 0.0563 -0.1902 +20808TIP3 H117047 3.243 6.373 1.628 -0.9410 0.1861 0.9181 +20808TIP3 H217048 3.246 6.226 1.590 -0.3990 0.4983 -0.3022 +20809TIP3 OH217049 5.699 3.219 21.209 -0.0804 0.2193 -0.4870 +20809TIP3 H117050 5.712 3.169 21.128 -0.5733 0.3312 -0.6387 +20809TIP3 H217051 5.728 3.160 21.279 -0.9341 -0.3971 -0.6397 +20810TIP3 OH217052 5.015 4.009 19.050 0.1829 -0.1397 -0.3470 +20810TIP3 H117053 4.982 3.970 19.131 1.1894 -0.5006 -0.0913 +20810TIP3 H217054 4.949 4.073 19.025 0.3029 0.6607 1.2843 +20811TIP3 OH217055 2.543 1.819 1.794 -0.5161 0.3894 0.0004 +20811TIP3 H117056 2.475 1.819 1.861 -1.5834 1.9208 -1.0320 +20811TIP3 H217057 2.496 1.821 1.711 0.7858 -0.7607 -0.8255 +20812TIP3 OH217058 9.931 5.272 1.841 0.4724 -0.2676 -0.3770 +20812TIP3 H117059 9.846 5.250 1.879 0.6368 0.8781 0.7210 +20812TIP3 H217060 9.934 5.368 1.842 1.5809 -0.2760 -0.8564 +20813TIP3 OH217061 6.315 3.571 1.800 0.1781 0.0585 0.1538 +20813TIP3 H117062 6.377 3.644 1.799 -1.2299 1.4289 2.9271 +20813TIP3 H217063 6.340 3.519 1.877 -1.7449 0.3796 1.0597 +20814TIP3 OH217064 9.021 10.339 21.142 -0.1806 -0.1163 -0.4331 +20814TIP3 H117065 9.057 10.317 21.228 0.8697 -1.5844 -1.2042 +20814TIP3 H217066 9.072 10.415 21.114 0.2512 -0.3270 -0.2284 +20815TIP3 OH217067 2.528 11.538 22.336 -0.0738 -0.4568 -0.0912 +20815TIP3 H117068 2.561 11.468 22.279 -0.8375 -1.5035 0.7005 +20815TIP3 H217069 2.453 11.498 22.381 0.2943 0.4430 1.3823 +20816TIP3 OH217070 7.606 2.806 19.034 0.2749 0.1223 0.1046 +20816TIP3 H117071 7.604 2.741 18.964 0.6472 0.5947 -0.3465 +20816TIP3 H217072 7.682 2.781 19.087 -0.2121 -0.4454 0.5521 +20817TIP3 OH217073 1.002 3.603 21.114 -0.5339 0.5411 -0.3335 +20817TIP3 H117074 0.953 3.534 21.160 0.3138 0.0914 -0.0836 +20817TIP3 H217075 0.943 3.678 21.114 -0.3075 0.8034 2.1913 +20818TIP3 OH217076 10.091 9.775 20.223 -0.2276 -0.5410 -0.3597 +20818TIP3 H117077 10.025 9.711 20.252 1.2137 -1.4014 1.1433 +20818TIP3 H217078 10.089 9.843 20.290 -0.3351 -0.0130 -0.8947 +20819TIP3 OH217079 9.954 9.215 20.556 0.0079 -0.5149 -0.0469 +20819TIP3 H117080 9.912 9.153 20.615 -0.7038 0.6009 0.6355 +20819TIP3 H217081 10.040 9.176 20.539 -0.3155 -1.5507 0.5758 +20820TIP3 OH217082 0.553 2.512 21.249 0.0197 0.0897 -0.4204 +20820TIP3 H117083 0.553 2.567 21.327 0.2182 -1.2877 0.5890 +20820TIP3 H217084 0.490 2.443 21.268 0.0151 -0.2276 -1.5192 +20821TIP3 OH217085 7.843 5.536 2.755 0.2042 0.0264 0.3388 +20821TIP3 H117086 7.752 5.506 2.746 0.4069 -0.3602 -0.5011 +20821TIP3 H217087 7.875 5.542 2.665 0.5828 1.5313 0.5434 +20822TIP3 OH217088 4.022 10.217 1.515 -0.4166 0.8054 -0.4428 +20822TIP3 H117089 3.971 10.293 1.540 1.6000 1.6614 1.3443 +20822TIP3 H217090 4.011 10.155 1.587 0.2088 0.5664 -0.5408 +20823TIP3 OH217091 11.064 6.829 2.681 0.0025 -0.1781 -0.3386 +20823TIP3 H117092 10.993 6.811 2.743 -1.6698 -0.6659 -2.2753 +20823TIP3 H217093 11.027 6.807 2.596 2.9773 -1.8848 -1.3303 +20824TIP3 OH217094 5.409 5.675 0.950 0.7202 -0.0739 -0.0516 +20824TIP3 H117095 5.342 5.677 1.018 1.0317 0.5835 0.2397 +20824TIP3 H217096 5.404 5.586 0.915 -1.6256 0.4555 -1.3473 +20825TIP3 OH217097 7.623 3.079 20.009 0.1017 -0.1328 0.2308 +20825TIP3 H117098 7.535 3.056 20.038 0.4351 -1.1830 0.4309 +20825TIP3 H217099 7.664 3.118 20.086 -0.3540 0.8593 -0.0152 +20826TIP3 OH217100 4.332 8.873 22.002 -0.4389 0.2081 -0.1344 +20826TIP3 H117101 4.406 8.812 22.002 -1.6374 -1.3031 -0.0953 +20826TIP3 H217102 4.361 8.945 22.058 2.3420 1.4255 -2.8517 +20827TIP3 OH217103 3.911 10.513 21.941 0.3659 -0.1280 0.7009 +20827TIP3 H117104 3.881 10.493 21.852 1.3058 -2.1233 0.7755 +20827TIP3 H217105 3.902 10.608 21.948 -0.3070 0.0163 -1.3132 +20828TIP3 OH217106 7.903 3.570 1.826 0.1873 0.0728 -0.6912 +20828TIP3 H117107 7.976 3.516 1.853 0.1459 -0.4191 -1.5387 +20828TIP3 H217108 7.835 3.508 1.799 -1.6515 0.3649 2.6004 +20829TIP3 OH217109 10.640 10.439 2.133 0.0738 -0.1424 0.5014 +20829TIP3 H117110 10.669 10.445 2.042 0.9295 1.0572 0.8409 +20829TIP3 H217111 10.551 10.402 2.127 -0.1652 0.5895 -0.8638 +20830TIP3 OH217112 5.789 5.511 2.241 -0.8177 -0.2819 -0.0261 +20830TIP3 H117113 5.733 5.467 2.177 -1.6221 1.6769 -0.7160 +20830TIP3 H217114 5.773 5.604 2.229 0.4577 0.2353 1.7405 +20831TIP3 OH217115 6.572 3.333 1.425 -0.4809 0.5796 0.2608 +20831TIP3 H117116 6.556 3.313 1.333 1.1295 0.1964 0.0284 +20831TIP3 H217117 6.491 3.306 1.469 -0.8381 -0.3593 -0.8882 +20832TIP3 OH217118 7.493 0.479 18.287 0.5437 0.4192 0.9599 +20832TIP3 H117119 7.429 0.434 18.343 0.4530 1.7733 1.9785 +20832TIP3 H217120 7.552 0.409 18.258 -0.2364 -0.5393 1.5988 +20833TIP3 OH217121 0.901 11.313 2.737 -0.5842 0.0170 0.3312 +20833TIP3 H117122 0.974 11.374 2.743 -0.1534 -0.3931 -0.5935 +20833TIP3 H217123 0.936 11.229 2.767 -0.8228 -0.0603 0.4012 +20834TIP3 OH217124 2.516 8.222 3.782 -0.1772 -0.0600 -0.3792 +20834TIP3 H117125 2.517 8.187 3.871 1.9825 0.4219 -0.1774 +20834TIP3 H217126 2.589 8.283 3.779 -1.0312 0.9553 -2.1106 +20835TIP3 OH217127 7.991 4.902 3.626 0.2132 0.3844 -0.4762 +20835TIP3 H117128 8.083 4.922 3.607 0.1491 1.0037 -0.1719 +20835TIP3 H217129 7.982 4.809 3.606 1.0679 0.1588 0.1040 +20836TIP3 OH217130 8.059 1.772 1.591 -0.6240 -0.0548 0.0296 +20836TIP3 H117131 8.076 1.854 1.637 -0.0426 -0.8834 1.3360 +20836TIP3 H217132 7.970 1.748 1.617 -0.8081 0.1490 -0.3818 +20837TIP3 OH217133 5.686 10.318 22.113 0.2872 -0.3812 0.3129 +20837TIP3 H117134 5.703 10.261 22.037 -3.5465 -0.7155 -0.5173 +20837TIP3 H217135 5.684 10.406 22.077 0.7356 -0.2804 0.5231 +20838TIP3 OH217136 1.378 5.086 21.080 -0.2610 0.6593 0.0663 +20838TIP3 H117137 1.339 5.002 21.107 -1.4480 1.4360 0.8535 +20838TIP3 H217138 1.322 5.152 21.119 1.3532 1.8529 0.4626 +20839TIP3 OH217139 7.327 1.161 2.499 -0.1540 0.1948 -0.1031 +20839TIP3 H117140 7.262 1.201 2.441 0.9160 0.8743 -0.8720 +20839TIP3 H217141 7.309 1.067 2.495 -1.3225 0.4072 0.0044 +20840TIP3 OH217142 9.077 3.093 1.579 -0.6849 -0.7910 -0.0159 +20840TIP3 H117143 9.087 3.163 1.514 -0.8354 0.4195 1.2011 +20840TIP3 H217144 8.982 3.088 1.595 -0.5507 0.0465 1.2274 +20841TIP3 OH217145 4.802 5.337 22.388 -0.1960 0.3342 -0.1732 +20841TIP3 H117146 4.847 5.253 22.377 -0.4276 0.1387 0.3657 +20841TIP3 H217147 4.735 5.320 22.454 -0.6385 0.7910 -0.4974 +20842TIP3 OH217148 6.445 1.556 1.084 -0.0511 0.3608 0.0798 +20842TIP3 H117149 6.456 1.492 1.154 0.7969 0.4910 0.0852 +20842TIP3 H217150 6.351 1.559 1.067 -0.2955 0.5278 1.3889 +20843TIP3 OH217151 7.394 4.252 21.523 -0.4000 0.0005 -0.0309 +20843TIP3 H117152 7.408 4.209 21.438 0.0580 1.5724 -0.7912 +20843TIP3 H217153 7.378 4.180 21.584 0.0296 -1.2202 -1.3031 +20844TIP3 OH217154 2.199 8.809 20.080 0.4295 0.1976 0.0570 +20844TIP3 H117155 2.142 8.857 20.020 -0.8188 -0.7820 0.4217 +20844TIP3 H217156 2.154 8.813 20.165 -0.0912 -2.1533 -0.0422 +20845TIP3 OH217157 5.531 7.108 21.686 -0.0488 -0.1984 -0.5304 +20845TIP3 H117158 5.467 7.152 21.629 -0.9768 0.0698 0.6944 +20845TIP3 H217159 5.581 7.052 21.626 -2.0601 -1.1628 -1.3827 +20846TIP3 OH217160 2.870 3.962 21.963 -0.4135 0.3894 0.2674 +20846TIP3 H117161 2.811 4.025 21.920 -1.2866 -0.3530 0.3510 +20846TIP3 H217162 2.875 3.993 22.053 0.4081 1.2218 -0.0447 +20847TIP3 OH217163 7.675 10.702 2.231 -0.3183 -0.4778 0.1061 +20847TIP3 H117164 7.700 10.790 2.204 -1.7984 -0.3598 -1.0150 +20847TIP3 H217165 7.758 10.654 2.237 0.3364 0.2960 -1.8466 +20848TIP3 OH217166 9.612 4.793 1.376 0.1332 -0.0435 0.2699 +20848TIP3 H117167 9.700 4.830 1.388 -0.0076 -0.3117 2.3874 +20848TIP3 H217168 9.562 4.826 1.450 -2.4549 2.4843 -2.3259 +20849TIP3 OH217169 7.508 8.067 19.838 0.5671 -0.4100 -0.2854 +20849TIP3 H117170 7.603 8.082 19.833 0.3793 0.8814 -0.2808 +20849TIP3 H217171 7.493 8.039 19.928 1.0385 -1.3796 -0.4973 +20850TIP3 OH217172 2.514 6.807 0.030 0.1196 -0.0405 0.0396 +20850TIP3 H117173 2.599 6.846 0.010 -0.7735 1.2648 -1.4530 +20850TIP3 H217174 2.469 6.874 0.081 -0.8659 0.3109 -1.2404 +20851TIP3 OH217175 7.921 5.963 0.887 -0.7950 0.0937 -0.1714 +20851TIP3 H117176 7.956 5.941 0.973 1.3659 0.0960 -0.9792 +20851TIP3 H217177 7.851 6.026 0.904 -0.2382 0.2768 1.5447 +20852TIP3 OH217178 6.726 1.892 1.739 -0.5386 0.2054 0.0331 +20852TIP3 H117179 6.771 1.952 1.798 -0.0948 -0.2495 0.1614 +20852TIP3 H217180 6.667 1.948 1.688 -0.7872 0.6215 0.7724 +20853TIP3 OH217181 4.253 6.452 1.700 0.8674 0.3344 -0.7627 +20853TIP3 H117182 4.254 6.359 1.724 -2.1362 0.8216 1.9678 +20853TIP3 H217183 4.297 6.496 1.773 1.8593 1.1551 -1.8177 +20854TIP3 OH217184 4.308 4.816 0.272 -0.4977 0.4403 0.3657 +20854TIP3 H117185 4.397 4.795 0.244 -0.1602 1.5833 0.5432 +20854TIP3 H217186 4.278 4.884 0.212 -1.2305 0.1247 0.3545 +20855TIP3 OH217187 0.351 8.191 2.884 -0.4495 0.1334 0.3530 +20855TIP3 H117188 0.276 8.133 2.899 1.3101 -2.1816 0.8572 +20855TIP3 H217189 0.406 8.143 2.823 -1.2824 3.6691 -3.6244 +20856TIP3 OH217190 3.863 8.495 0.407 0.1681 -0.0110 -0.1748 +20856TIP3 H117191 3.955 8.477 0.425 0.3626 0.3538 -0.7929 +20856TIP3 H217192 3.859 8.513 0.313 -0.3998 0.8082 -0.0041 +20857TIP3 OH217193 7.819 10.312 19.224 0.1604 -0.8165 0.6406 +20857TIP3 H117194 7.872 10.329 19.146 -1.0741 0.6710 0.0612 +20857TIP3 H217195 7.875 10.338 19.298 0.1135 1.2320 0.0175 +20858TIP3 OH217196 5.857 1.358 20.896 -0.1554 -0.3427 -0.0856 +20858TIP3 H117197 5.840 1.425 20.830 0.1542 1.4043 1.5085 +20858TIP3 H217198 5.902 1.289 20.849 -1.6653 -0.0703 -2.0898 +20859TIP3 OH217199 3.644 8.323 2.926 0.2708 -0.0146 -0.3895 +20859TIP3 H117200 3.624 8.240 2.883 -0.3868 -0.1705 0.1890 +20859TIP3 H217201 3.679 8.299 3.011 0.3571 0.3018 -0.3320 +20860TIP3 OH217202 4.364 2.429 20.518 -0.6032 0.2657 -0.1332 +20860TIP3 H117203 4.347 2.341 20.551 -2.9072 0.2200 -1.2511 +20860TIP3 H217204 4.419 2.469 20.586 -1.6134 -1.1820 1.6511 +20861TIP3 OH217205 6.393 8.763 0.289 0.2520 -0.3059 -0.1137 +20861TIP3 H117206 6.348 8.820 0.227 0.3280 0.3048 0.3804 +20861TIP3 H217207 6.447 8.822 0.341 -1.0694 -0.5687 1.6442 +20862TIP3 OH217208 4.221 11.556 18.636 0.5054 -0.7087 -0.7953 +20862TIP3 H117209 4.263 11.581 18.554 0.8380 -0.2964 -0.5041 +20862TIP3 H217210 4.282 11.494 18.676 0.8976 -0.0247 -0.3194 +20863TIP3 OH217211 5.754 7.992 2.702 0.1301 -0.4821 -0.2074 +20863TIP3 H117212 5.709 7.911 2.727 -0.4253 0.7449 3.3513 +20863TIP3 H217213 5.844 7.966 2.683 0.1180 -1.9125 1.4992 +20864TIP3 OH217214 8.755 7.527 2.281 0.4457 -0.0338 -0.2691 +20864TIP3 H117215 8.803 7.468 2.338 0.7864 -2.5454 -2.9453 +20864TIP3 H217216 8.812 7.540 2.205 -2.0907 -1.3915 -2.5937 +20865TIP3 OH217217 7.084 -0.003 3.522 -0.1841 0.6810 0.6156 +20865TIP3 H117218 7.002 -0.033 3.561 1.3578 -2.3673 1.7719 +20865TIP3 H217219 7.091 0.088 3.550 -2.6785 0.7587 1.2522 +20866TIP3 OH217220 1.332 6.662 2.566 -0.8027 0.3752 0.3085 +20866TIP3 H117221 1.379 6.740 2.596 -0.2812 -0.1175 0.7925 +20866TIP3 H217222 1.399 6.609 2.522 -0.9592 -0.1916 0.7345 +20867TIP3 OH217223 5.657 6.279 0.726 -0.1588 -0.5385 -0.8150 +20867TIP3 H117224 5.609 6.287 0.808 -1.9030 -0.7611 -1.7572 +20867TIP3 H217225 5.748 6.266 0.752 -0.4779 0.6147 1.0502 +20868TIP3 OH217226 0.924 4.306 20.023 -0.3230 0.0023 -0.2192 +20868TIP3 H117227 0.839 4.347 20.043 -0.9210 -1.1494 -0.2945 +20868TIP3 H217228 0.959 4.282 20.108 0.3331 1.2117 -0.1263 +20869TIP3 OH217229 8.821 7.063 19.690 -0.3403 -0.1169 -0.5528 +20869TIP3 H117230 8.910 7.051 19.723 -0.6383 0.0402 0.3408 +20869TIP3 H217231 8.768 7.073 19.769 -1.2210 -0.6672 -1.0580 +20870TIP3 OH217232 7.228 0.812 20.580 0.8103 -0.3694 -0.1415 +20870TIP3 H117233 7.288 0.779 20.513 0.3318 -2.7427 0.5088 +20870TIP3 H217234 7.284 0.829 20.656 0.9033 -0.8673 -0.0974 +20871TIP3 OH217235 0.919 5.026 20.693 -0.2739 0.2853 -0.4090 +20871TIP3 H117236 0.878 4.961 20.635 -0.7358 -1.0257 1.2995 +20871TIP3 H217237 0.845 5.065 20.740 0.2331 -1.4821 2.0798 +20872TIP3 OH217238 9.555 9.403 1.601 -0.2164 0.4076 0.6166 +20872TIP3 H117239 9.629 9.444 1.558 -0.8014 1.0146 0.1693 +20872TIP3 H217240 9.588 9.378 1.687 0.8273 -0.3798 0.0184 +20873TIP3 OH217241 3.179 1.332 2.608 -0.0426 -0.4874 0.3708 +20873TIP3 H117242 3.211 1.347 2.519 -0.9388 -2.0768 -0.2764 +20873TIP3 H217243 3.211 1.244 2.630 1.2058 0.3406 2.1396 +20874TIP3 OH217244 5.981 4.698 20.761 0.0328 -0.1556 0.0243 +20874TIP3 H117245 6.074 4.701 20.785 0.2408 -2.1346 -0.3361 +20874TIP3 H217246 5.934 4.704 20.844 0.5930 -2.0499 0.5187 +20875TIP3 OH217247 9.255 2.710 21.892 0.0004 -0.1613 0.1414 +20875TIP3 H117248 9.213 2.776 21.838 1.6044 -1.5887 -3.1417 +20875TIP3 H217249 9.187 2.645 21.909 -0.7832 0.8014 0.7665 +20876TIP3 OH217250 5.651 3.554 20.479 0.1668 -0.3068 0.6087 +20876TIP3 H117251 5.635 3.646 20.460 3.2790 0.0700 -0.8360 +20876TIP3 H217252 5.591 3.533 20.551 -1.4302 2.4920 0.2103 +20877TIP3 OH217253 1.389 4.816 20.159 0.1678 0.2689 -0.7377 +20877TIP3 H117254 1.466 4.766 20.131 0.4683 -0.6279 1.4804 +20877TIP3 H217255 1.404 4.833 20.252 -2.1385 0.3855 -0.3186 +20878TIP3 OH217256 5.893 6.715 0.418 0.0126 0.4943 -0.7926 +20878TIP3 H117257 5.879 6.715 0.512 -0.1066 0.6475 -0.8101 +20878TIP3 H217258 5.862 6.629 0.389 -0.2491 0.5699 -0.7364 +20879TIP3 OH217259 8.623 2.322 2.373 0.0720 -0.6163 0.1188 +20879TIP3 H117260 8.672 2.314 2.291 1.0099 0.1904 0.5789 +20879TIP3 H217261 8.678 2.378 2.428 -0.8015 -0.7034 1.1027 +20880TIP3 OH217262 6.043 5.193 22.427 0.0479 0.5715 -0.5079 +20880TIP3 H117263 6.076 5.237 22.505 3.5411 -0.3866 -1.2807 +20880TIP3 H217264 6.063 5.253 22.355 0.0142 -0.0164 -1.0149 +20881TIP3 OH217265 11.428 2.064 0.782 0.5509 -0.6942 0.2353 +20881TIP3 H117266 11.450 2.048 0.690 0.3609 -1.7551 0.3645 +20881TIP3 H217267 11.334 2.050 0.787 0.1172 1.6822 0.1359 +20882TIP3 OH217268 6.757 0.551 2.786 -0.1877 -0.1270 0.1062 +20882TIP3 H117269 6.786 0.460 2.780 0.3720 0.0779 -0.3441 +20882TIP3 H217270 6.715 0.569 2.702 -0.6073 -0.0670 0.3232 +20883TIP3 OH217271 11.140 6.214 1.911 0.1547 -0.2474 0.1291 +20883TIP3 H117272 11.092 6.135 1.937 0.1640 -0.6316 -0.9533 +20883TIP3 H217273 11.224 6.206 1.957 -0.6429 0.2504 1.7501 +20884TIP3 OH217274 8.782 2.268 1.388 -0.7749 0.2523 -0.3105 +20884TIP3 H117275 8.750 2.183 1.416 1.1060 -0.0104 1.2812 +20884TIP3 H217276 8.799 2.315 1.469 1.3385 0.9091 -1.0725 +20885TIP3 OH217277 7.578 3.104 0.976 -0.8140 -0.0366 -0.0378 +20885TIP3 H117278 7.490 3.072 0.955 -2.1794 2.1942 1.8417 +20885TIP3 H217279 7.595 3.071 1.065 -0.9284 1.7012 0.6709 +20886TIP3 OH217280 6.328 9.405 22.456 -0.7143 0.0626 -0.1036 +20886TIP3 H117281 6.398 9.363 22.505 -0.2718 0.5406 -0.3090 +20886TIP3 H217282 6.335 9.498 22.480 -1.8377 -0.0134 0.5542 +20887TIP3 OH217283 8.860 8.239 18.958 -0.0540 0.0204 0.2214 +20887TIP3 H117284 8.846 8.323 18.915 -2.4383 0.5024 1.7427 +20887TIP3 H217285 8.795 8.180 18.920 1.0014 -0.9119 -0.1954 +20888TIP3 OH217286 4.074 2.101 3.811 0.1012 -0.1855 0.1553 +20888TIP3 H117287 4.055 2.156 3.888 1.3366 -1.4324 1.4217 +20888TIP3 H217288 4.170 2.101 3.806 0.0666 -1.0384 -0.7097 +20889TIP3 OH217289 8.550 1.753 20.610 -0.1929 -0.4228 0.2631 +20889TIP3 H117290 8.584 1.708 20.688 0.6907 0.2492 0.2835 +20889TIP3 H217291 8.455 1.753 20.622 -0.0978 -0.7516 1.1065 +20890TIP3 OH217292 7.398 6.755 2.582 -0.2198 0.4425 -0.5827 +20890TIP3 H117293 7.358 6.680 2.538 1.0352 -0.4935 -0.1876 +20890TIP3 H217294 7.341 6.771 2.657 0.4744 -1.3545 0.4032 +20891TIP3 OH217295 9.675 6.718 0.185 -0.3222 0.2806 -0.1815 +20891TIP3 H117296 9.618 6.794 0.199 -1.3354 -0.2002 -1.5213 +20891TIP3 H217297 9.679 6.676 0.270 -0.4026 1.3899 0.3920 +20892TIP3 OH217298 6.675 9.892 2.773 0.3355 0.5190 0.3606 +20892TIP3 H117299 6.691 9.979 2.735 -1.3141 1.0238 0.7361 +20892TIP3 H217300 6.738 9.886 2.845 2.0744 0.3963 -1.0880 +20893TIP3 OH217301 11.303 6.094 20.323 -0.4103 0.1854 -0.0730 +20893TIP3 H117302 11.350 6.113 20.242 -3.1776 1.5498 -1.4963 +20893TIP3 H217303 11.238 6.164 20.331 -2.3061 -1.6044 1.6606 +20894TIP3 OH217304 9.916 3.035 0.648 -0.1733 -0.5475 0.6033 +20894TIP3 H117305 9.868 3.118 0.658 -1.5429 -0.8681 -2.2048 +20894TIP3 H217306 9.847 2.968 0.653 0.4756 -1.2803 -0.1716 +20895TIP3 OH217307 5.608 10.342 1.352 0.0288 -0.3359 0.3272 +20895TIP3 H117308 5.639 10.263 1.309 -1.0504 0.0371 -1.2203 +20895TIP3 H217309 5.512 10.340 1.342 0.0279 1.5737 -0.5558 +20896TIP3 OH217310 7.595 5.938 3.252 -0.1811 -0.2533 0.2331 +20896TIP3 H117311 7.553 6.010 3.205 1.7880 0.3022 -0.8146 +20896TIP3 H217312 7.588 5.963 3.344 0.1891 1.1516 -0.0842 +20897TIP3 OH217313 3.370 10.197 0.199 0.1624 0.6692 -0.7512 +20897TIP3 H117314 3.331 10.209 0.286 -1.1151 -0.0343 -1.1984 +20897TIP3 H217315 3.322 10.258 0.143 1.9248 2.1465 -0.7449 +20898TIP3 OH217316 2.910 2.489 20.896 0.3663 -0.2230 0.0309 +20898TIP3 H117317 2.998 2.516 20.872 0.2053 -0.6744 -1.1355 +20898TIP3 H217318 2.853 2.534 20.834 -0.1787 -0.4107 0.3840 +20899TIP3 OH217319 0.280 4.984 2.092 -0.0773 0.2390 0.4803 +20899TIP3 H117320 0.263 5.014 2.182 2.5604 0.8149 0.8620 +20899TIP3 H217321 0.361 4.934 2.099 -0.6077 -0.9682 -1.3811 +20900TIP3 OH217322 8.508 2.179 0.820 0.1343 0.1174 0.2678 +20900TIP3 H117323 8.451 2.232 0.766 0.4935 1.5340 1.2308 +20900TIP3 H217324 8.458 2.164 0.901 0.0083 -1.0975 -0.0107 +20901TIP3 OH217325 9.027 6.475 19.432 0.5507 -0.0785 0.5807 +20901TIP3 H117326 8.954 6.457 19.372 -0.0425 0.8005 1.0229 +20901TIP3 H217327 8.985 6.492 19.516 1.1742 1.5953 0.5851 +20902TIP3 OH217328 0.253 1.464 1.361 -0.3734 -0.2266 -0.4817 +20902TIP3 H117329 0.278 1.392 1.419 0.2531 -1.7802 -2.5754 +20902TIP3 H217330 0.327 1.474 1.301 -0.8804 1.5059 -0.8821 +20903TIP3 OH217331 2.219 7.505 2.812 -0.2942 0.1171 0.3964 +20903TIP3 H117332 2.261 7.589 2.792 -0.9686 0.3430 -0.1001 +20903TIP3 H217333 2.134 7.510 2.769 -1.5273 0.3211 2.7461 +20904TIP3 OH217334 8.820 1.143 0.441 0.2066 -0.5434 -0.3951 +20904TIP3 H117335 8.853 1.144 0.531 0.3471 0.7776 -0.4423 +20904TIP3 H217336 8.856 1.222 0.401 -0.4021 -0.7611 -1.4213 +20905TIP3 OH217337 0.835 3.861 19.231 -0.1481 0.3169 0.0908 +20905TIP3 H117338 0.852 3.880 19.139 0.1209 0.9146 0.2597 +20905TIP3 H217339 0.740 3.858 19.238 -0.2427 2.1617 0.1482 +20906TIP3 OH217340 0.955 10.776 2.158 -0.2890 0.1224 -0.0187 +20906TIP3 H117341 0.958 10.765 2.253 0.1631 1.4424 0.1437 +20906TIP3 H217342 0.939 10.689 2.124 0.2225 -0.4910 1.2486 +20907TIP3 OH217343 6.384 2.217 22.234 -0.1757 -0.1808 0.2343 +20907TIP3 H117344 6.336 2.257 22.162 -0.5915 -1.3909 -0.1882 +20907TIP3 H217345 6.319 2.163 22.279 0.3020 -0.1816 0.9387 +20908TIP3 OH217346 8.410 3.148 19.854 0.5959 0.0693 -0.6633 +20908TIP3 H117347 8.352 3.183 19.922 -0.0481 -0.8895 -0.6963 +20908TIP3 H217348 8.491 3.126 19.901 -0.0018 -1.0060 -0.0924 +20909TIP3 OH217349 2.096 10.572 21.904 0.8104 -0.2056 0.0310 +20909TIP3 H117350 2.040 10.649 21.903 -1.0739 -1.5048 -0.4584 +20909TIP3 H217351 2.107 10.549 21.811 1.9150 -0.1622 0.1332 +20910TIP3 OH217352 5.728 7.249 2.717 -0.1355 0.4575 0.0813 +20910TIP3 H117353 5.776 7.246 2.634 3.0933 -0.9864 1.8326 +20910TIP3 H217354 5.638 7.224 2.693 1.1751 -2.2289 -2.7031 +20911TIP3 OH217355 11.383 7.296 22.322 -0.0028 0.0129 -0.0797 +20911TIP3 H117356 11.396 7.391 22.319 -0.5427 0.2522 2.7307 +20911TIP3 H217357 11.346 7.280 22.408 1.4054 -2.9326 0.0849 +20912TIP3 OH217358 5.271 6.153 20.705 -0.5731 -0.2266 -0.0014 +20912TIP3 H117359 5.252 6.244 20.728 -0.2827 -0.4910 1.3641 +20912TIP3 H217360 5.224 6.139 20.623 -0.1452 1.3237 -0.5434 +20913TIP3 OH217361 9.596 0.488 0.674 0.0360 0.1401 -0.1906 +20913TIP3 H117362 9.637 0.403 0.661 -1.2010 -0.6718 1.0206 +20913TIP3 H217363 9.502 0.469 0.679 -0.3992 1.7607 -1.3490 +20914TIP3 OH217364 3.797 11.097 0.302 0.3273 -0.3137 -0.1231 +20914TIP3 H117365 3.861 11.132 0.240 -1.9478 0.9513 -1.9037 +20914TIP3 H217366 3.767 11.175 0.350 0.0466 -0.8663 0.6058 +20915TIP3 OH217367 5.872 1.934 20.808 -0.0437 0.2202 -0.3853 +20915TIP3 H117368 5.910 1.864 20.861 1.0096 0.2365 -1.0707 +20915TIP3 H217369 5.811 1.890 20.750 -0.3460 0.0465 0.0600 +20916TIP3 OH217370 6.777 9.530 1.579 0.0107 -0.3520 0.9304 +20916TIP3 H117371 6.769 9.437 1.557 -1.1965 -0.5139 1.9294 +20916TIP3 H217372 6.758 9.576 1.497 -2.0590 -0.9594 1.0159 +20917TIP3 OH217373 4.833 3.100 19.115 0.2763 -0.2653 -0.4330 +20917TIP3 H117374 4.756 3.154 19.097 0.8106 0.5613 -0.2917 +20917TIP3 H217375 4.895 3.123 19.046 0.1793 -1.3769 -0.9044 +20918TIP3 OH217376 8.615 3.096 3.720 0.0677 -0.5511 0.2782 +20918TIP3 H117377 8.699 3.137 3.700 -0.2782 0.4515 0.7968 +20918TIP3 H217378 8.627 3.057 3.807 -0.5524 1.2544 1.2151 +20919TIP3 OH217379 11.129 4.770 0.978 0.1174 0.0676 0.7682 +20919TIP3 H117380 11.215 4.728 0.974 0.9997 1.7189 1.6564 +20919TIP3 H217381 11.067 4.696 0.974 1.5203 -1.1167 -0.3998 +20920TIP3 OH217382 9.000 11.198 21.517 -0.3438 0.0310 0.8071 +20920TIP3 H117383 9.066 11.228 21.580 -0.6659 -1.8623 2.1500 +20920TIP3 H217384 9.040 11.121 21.476 -0.1104 1.2703 -1.4530 +20921TIP3 OH217385 4.072 6.420 19.777 0.2844 -0.2668 -0.5703 +20921TIP3 H117386 4.126 6.457 19.708 -0.1782 -0.2437 -0.9241 +20921TIP3 H217387 4.098 6.328 19.781 0.8484 -0.0992 -0.2524 +20922TIP3 OH217388 5.147 2.601 20.272 -0.4795 -0.1619 0.3870 +20922TIP3 H117389 5.082 2.550 20.223 -0.0062 -1.2230 0.8152 +20922TIP3 H217390 5.154 2.555 20.356 0.2490 0.3966 0.6370 +20923TIP3 OH217391 0.180 9.732 1.974 -0.4193 -0.0682 0.4159 +20923TIP3 H117392 0.086 9.711 1.976 -0.1205 -1.5443 0.5342 +20923TIP3 H217393 0.220 9.656 1.932 0.8908 -0.1469 1.7230 +20924TIP3 OH217394 10.141 1.041 1.075 -0.0897 0.3392 -0.0362 +20924TIP3 H117395 10.139 1.103 1.001 -2.0311 0.3923 0.0241 +20924TIP3 H217396 10.052 1.042 1.110 0.0783 -1.7683 0.5842 +20925TIP3 OH217397 5.923 7.315 2.062 0.2919 0.6915 -0.2467 +20925TIP3 H117398 5.995 7.265 2.022 0.3109 0.1450 0.4615 +20925TIP3 H217399 5.966 7.368 2.129 0.0192 0.2552 0.2773 +20926TIP3 OH217400 6.014 7.069 19.266 0.0734 -0.1245 -0.1350 +20926TIP3 H117401 5.954 7.052 19.194 -0.3326 1.0201 -0.0793 +20926TIP3 H217402 5.967 7.041 19.345 0.2534 -0.7333 -0.2372 +20927TIP3 OH217403 9.146 0.296 19.524 0.5233 0.6018 -0.6463 +20927TIP3 H117404 9.210 0.359 19.491 0.5131 0.3033 -1.2479 +20927TIP3 H217405 9.062 0.328 19.491 0.2374 1.4147 0.7591 +20928TIP3 OH217406 2.914 2.655 0.029 0.2474 0.2472 0.4593 +20928TIP3 H117407 2.936 2.564 0.047 1.2546 -0.3368 -3.0768 +20928TIP3 H217408 2.995 2.694 -0.003 -0.0319 2.6086 2.3666 +20929TIP3 OH217409 9.440 1.479 1.360 0.3072 -0.1068 0.0697 +20929TIP3 H117410 9.480 1.455 1.277 -0.5117 -0.4911 -0.2170 +20929TIP3 H217411 9.507 1.457 1.426 1.4162 1.2551 -0.5418 +20930TIP3 OH217412 1.131 7.253 21.062 0.0740 0.2913 0.0451 +20930TIP3 H117413 1.111 7.218 20.975 1.4495 0.1899 -0.2610 +20930TIP3 H217414 1.211 7.207 21.088 -0.3123 0.3208 1.3820 +20931TIP3 OH217415 0.458 4.147 1.232 0.1067 -0.0407 -0.0039 +20931TIP3 H117416 0.498 4.153 1.145 1.4590 0.3105 0.6137 +20931TIP3 H217417 0.529 4.169 1.292 -1.1618 1.1808 1.1274 +20932TIP3 OH217418 3.677 6.237 22.340 0.4637 -0.1889 0.0986 +20932TIP3 H117419 3.657 6.276 22.425 -0.9537 0.0379 -0.3177 +20932TIP3 H217420 3.658 6.144 22.352 -4.4490 0.3398 -1.1328 +20933TIP3 OH217421 6.019 4.161 18.813 0.0798 0.2035 -0.3323 +20933TIP3 H117422 6.043 4.078 18.771 1.0247 0.7826 -0.9625 +20933TIP3 H217423 5.957 4.136 18.881 2.2157 -1.3301 1.1792 +20934TIP3 OH217424 7.096 2.153 1.264 -0.1976 0.2222 0.0752 +20934TIP3 H117425 7.162 2.179 1.328 0.2038 0.9854 -0.6398 +20934TIP3 H217426 7.060 2.071 1.299 1.7282 -0.6815 0.0323 +20935TIP3 OH217427 5.983 7.448 19.312 0.5452 0.0645 -0.0427 +20935TIP3 H117428 5.924 7.511 19.272 0.3699 0.4934 0.8704 +20935TIP3 H217429 5.928 7.373 19.334 0.7702 -0.4659 -1.2093 +20936TIP3 OH217430 9.168 6.376 3.059 -0.0812 -0.6032 0.5743 +20936TIP3 H117431 9.211 6.422 2.986 -0.2311 -2.5953 -0.8412 +20936TIP3 H217432 9.240 6.336 3.108 -0.1452 -3.3726 -1.4050 +20937TIP3 OH217433 3.015 0.148 1.079 0.2011 -0.2596 -0.4860 +20937TIP3 H117434 3.091 0.198 1.108 -0.0136 1.1225 -2.1437 +20937TIP3 H217435 3.047 0.059 1.070 0.7955 -0.3292 1.7992 +20938TIP3 OH217436 1.007 10.548 2.346 0.1097 -0.0469 -0.0032 +20938TIP3 H117437 0.948 10.474 2.364 1.9261 -1.5292 0.1789 +20938TIP3 H217438 0.975 10.619 2.402 -0.4626 -1.3621 1.3966 +20939TIP3 OH217439 5.845 8.153 1.806 -0.0303 -0.6038 0.1856 +20939TIP3 H117440 5.822 8.076 1.858 1.3637 -0.4936 1.0286 +20939TIP3 H217441 5.878 8.216 1.870 0.1397 0.1789 -0.6517 +20940TIP3 OH217442 3.212 8.196 2.999 0.7429 -0.6674 0.0420 +20940TIP3 H117443 3.121 8.218 2.982 0.6752 0.2165 1.4469 +20940TIP3 H217444 3.209 8.112 3.045 0.6403 -0.6532 0.0615 +20941TIP3 OH217445 1.380 2.878 19.522 0.4690 -0.4182 -0.3739 +20941TIP3 H117446 1.311 2.815 19.539 -0.1116 0.3651 0.2389 +20941TIP3 H217447 1.443 2.865 19.592 0.1441 -0.0390 -0.0104 +20942TIP3 OH217448 7.854 0.172 0.252 0.1561 0.6108 -0.2043 +20942TIP3 H117449 7.766 0.178 0.290 -0.1992 1.1112 -1.0534 +20942TIP3 H217450 7.910 0.218 0.315 -0.1348 0.0389 0.4863 +20943TIP3 OH217451 8.234 8.601 21.475 0.5185 0.1363 -0.2924 +20943TIP3 H117452 8.324 8.577 21.453 1.0891 2.9468 -1.3975 +20943TIP3 H217453 8.241 8.647 21.558 0.0000 -0.0914 -0.1160 +20944TIP3 OH217454 2.486 3.589 20.600 -0.2206 -0.6600 -0.1648 +20944TIP3 H117455 2.439 3.645 20.662 -0.6513 0.5080 -1.5132 +20944TIP3 H217456 2.565 3.638 20.578 0.6996 -1.7479 0.5838 +20945TIP3 OH217457 3.665 3.735 22.228 0.5089 -0.3129 0.3215 +20945TIP3 H117458 3.751 3.752 22.266 0.4690 -0.1341 0.3319 +20945TIP3 H217459 3.667 3.642 22.205 1.2036 -0.0084 -0.9476 +20946TIP3 OH217460 1.794 1.808 2.366 0.2154 -0.4069 -0.1038 +20946TIP3 H117461 1.795 1.753 2.288 1.5259 1.5418 -1.5643 +20946TIP3 H217462 1.701 1.820 2.385 -0.1218 -1.1795 -1.1710 +20947TIP3 OH217463 7.588 2.980 18.817 0.2954 -0.4505 -0.4368 +20947TIP3 H117464 7.578 2.918 18.888 0.2602 0.9132 0.8071 +20947TIP3 H217465 7.683 2.985 18.802 0.4121 0.1618 0.3982 +20948TIP3 OH217466 6.287 9.167 0.468 0.3076 -0.2136 -0.2496 +20948TIP3 H117467 6.319 9.119 0.544 -0.2373 2.0613 1.5373 +20948TIP3 H217468 6.214 9.220 0.501 -0.4484 0.3263 -2.5317 +20949TIP3 OH217469 7.530 6.070 18.919 -0.4771 0.2427 0.0934 +20949TIP3 H117470 7.549 5.990 18.967 -2.8468 -1.5127 -1.6262 +20949TIP3 H217471 7.612 6.092 18.875 0.4089 -0.8484 1.1394 +20950TIP3 OH217472 2.117 4.378 0.233 -0.0339 -0.6765 0.7180 +20950TIP3 H117473 2.059 4.307 0.261 -0.2937 -0.5448 0.5157 +20950TIP3 H217474 2.100 4.387 0.139 -0.2598 -0.1088 0.8126 +20951TIP3 OH217475 7.401 2.392 2.371 -0.5139 0.2577 -0.9508 +20951TIP3 H117476 7.306 2.404 2.372 -0.2537 2.9231 -0.9658 +20951TIP3 H217477 7.433 2.459 2.310 1.2945 -1.6448 -2.2257 +20952TIP3 OH217478 10.715 7.321 1.582 -0.5253 -0.3614 -0.7093 +20952TIP3 H117479 10.694 7.388 1.517 3.3813 -0.2999 -2.2136 +20952TIP3 H217480 10.774 7.365 1.644 -0.3416 -1.6363 0.0676 +20953TIP3 OH217481 9.995 1.975 1.510 -0.7565 0.3185 -0.3198 +20953TIP3 H117482 9.907 1.945 1.534 -0.1449 -1.1380 0.1738 +20953TIP3 H217483 10.052 1.901 1.527 0.8218 1.6994 0.7905 +20954TIP3 OH217484 1.160 0.408 20.136 -0.7642 -0.4776 -0.1734 +20954TIP3 H117485 1.206 0.369 20.211 0.5164 -2.2887 -1.8250 +20954TIP3 H217486 1.197 0.496 20.129 0.2096 -0.8183 0.4229 +20955TIP3 OH217487 10.864 1.321 0.756 -0.5754 0.2522 0.0950 +20955TIP3 H117488 10.918 1.292 0.682 0.5093 -0.6152 1.1846 +20955TIP3 H217489 10.901 1.405 0.781 1.7938 -1.2916 2.1985 +20956TIP3 OH217490 6.769 0.901 1.595 0.7810 -0.2369 -0.7094 +20956TIP3 H117491 6.739 0.877 1.507 0.6809 -0.6874 -0.5531 +20956TIP3 H217492 6.689 0.924 1.642 0.7734 -0.5462 -0.5678 +20957TIP3 OH217493 9.204 5.291 1.456 -0.3620 -0.2675 -0.1849 +20957TIP3 H117494 9.116 5.328 1.465 -0.5330 -0.6087 -0.4596 +20957TIP3 H217495 9.238 5.329 1.375 0.2471 0.8811 0.5819 +20958TIP3 OH217496 1.045 10.295 0.944 0.3437 -0.1548 -0.1817 +20958TIP3 H117497 1.082 10.213 0.978 -1.0773 -0.8243 -0.1826 +20958TIP3 H217498 0.997 10.268 0.866 0.1281 0.7489 -0.3664 +20959TIP3 OH217499 10.015 2.442 20.468 0.4963 -0.1765 -0.4746 +20959TIP3 H117500 10.026 2.360 20.516 1.2949 -0.0121 -0.3668 +20959TIP3 H217501 9.924 2.467 20.483 0.3246 -0.9080 -0.2899 +20960TIP3 OH217502 3.350 7.248 2.679 0.7447 -0.1427 -0.3307 +20960TIP3 H117503 3.322 7.214 2.593 -0.7946 1.9427 -0.7442 +20960TIP3 H217504 3.439 7.280 2.664 -0.2479 2.1702 -1.8396 +20961TIP3 OH217505 4.828 2.617 21.475 0.0950 -0.2103 0.0518 +20961TIP3 H117506 4.885 2.684 21.514 1.1630 -0.5234 -0.8816 +20961TIP3 H217507 4.817 2.646 21.384 1.4253 -1.7739 -0.6680 +20962TIP3 OH217508 2.486 7.265 1.287 -0.6563 -0.1322 0.4177 +20962TIP3 H117509 2.400 7.286 1.325 -1.5922 -0.0107 -1.6637 +20962TIP3 H217510 2.469 7.192 1.227 0.8357 -0.5451 0.4612 +20963TIP3 OH217511 6.439 6.893 0.029 -0.0445 0.2853 0.1081 +20963TIP3 H117512 6.534 6.896 0.043 0.0245 -0.7491 -0.0517 +20963TIP3 H217513 6.426 6.932 -0.058 0.1325 1.2085 0.4789 +20964TIP3 OH217514 1.802 5.253 21.955 -0.1783 -0.2157 -0.4306 +20964TIP3 H117515 1.722 5.305 21.970 0.4704 0.5579 0.4397 +20964TIP3 H217516 1.856 5.270 22.032 0.9477 -0.5119 -1.1341 +20965TIP3 OH217517 9.155 2.992 2.532 -0.1423 0.3659 0.1685 +20965TIP3 H117518 9.133 2.996 2.625 0.4515 -2.1064 0.5077 +20965TIP3 H217519 9.099 2.922 2.498 0.3473 0.5740 -1.1102 +20966TIP3 OH217520 2.334 7.211 3.234 0.3291 0.0742 0.3546 +20966TIP3 H117521 2.365 7.288 3.283 0.9654 0.6768 -0.9336 +20966TIP3 H217522 2.405 7.148 3.243 0.5807 0.2985 -0.0343 +20967TIP3 OH217523 10.119 3.696 3.450 -0.3332 -0.2265 0.1826 +20967TIP3 H117524 10.084 3.613 3.418 -0.9576 0.4863 -1.0389 +20967TIP3 H217525 10.140 3.746 3.371 2.3506 -0.1297 0.8548 +20968TIP3 OH217526 3.538 2.614 20.494 -0.1600 0.3267 0.6661 +20968TIP3 H117527 3.606 2.574 20.548 -0.0520 1.9487 1.7979 +20968TIP3 H217528 3.582 2.635 20.412 -0.1958 -1.6918 0.0711 +20969TIP3 OH217529 4.359 6.863 19.776 0.5458 -0.3002 -0.0270 +20969TIP3 H117530 4.366 6.957 19.761 -2.6484 0.3341 1.5300 +20969TIP3 H217531 4.332 6.856 19.868 1.9905 -2.8404 0.2769 +20970TIP3 OH217532 6.325 4.381 20.682 0.0094 -0.2050 0.8034 +20970TIP3 H117533 6.392 4.440 20.717 1.1732 -0.6374 -0.5913 +20970TIP3 H217534 6.367 4.341 20.606 -1.3712 -1.5345 0.7140 +20971TIP3 OH217535 1.684 10.686 3.053 -0.0911 -0.3157 0.1685 +20971TIP3 H117536 1.612 10.640 3.010 0.0454 -0.8522 0.4957 +20971TIP3 H217537 1.654 10.698 3.143 -0.4579 0.9796 -0.1140 +20972TIP3 OH217538 8.670 5.371 2.029 0.3335 -0.7368 0.3462 +20972TIP3 H117539 8.580 5.392 2.054 0.9899 0.6916 1.6546 +20972TIP3 H217540 8.664 5.284 1.990 -1.2699 -1.8049 2.6995 +20973TIP3 OH217541 7.411 0.176 19.631 -0.0402 -0.3533 0.1895 +20973TIP3 H117542 7.398 0.114 19.559 -1.5754 -1.0422 1.0119 +20973TIP3 H217543 7.496 0.152 19.668 0.9211 0.2057 -1.5469 +20974TIP3 OH217544 7.827 4.110 0.518 -0.1129 -0.5333 0.2021 +20974TIP3 H117545 7.775 4.037 0.552 0.0358 -0.6723 0.1361 +20974TIP3 H217546 7.824 4.100 0.423 -2.4464 1.1818 -0.0021 +20975TIP3 OH217547 6.157 3.707 22.285 -0.1778 -0.0154 -0.5668 +20975TIP3 H117548 6.162 3.733 22.193 -0.4281 -0.0819 -0.5989 +20975TIP3 H217549 6.247 3.714 22.317 -0.2648 1.0585 -0.5286 +20976TIP3 OH217550 2.597 9.399 3.236 0.0228 0.3401 -0.5403 +20976TIP3 H117551 2.656 9.436 3.301 -0.2383 -0.7113 0.3269 +20976TIP3 H217552 2.513 9.444 3.252 -0.2164 -0.3793 0.3107 +20977TIP3 OH217553 0.135 1.277 1.781 0.3226 0.0672 -0.3262 +20977TIP3 H117554 0.091 1.359 1.760 -1.0322 -0.3382 0.7427 +20977TIP3 H217555 0.216 1.303 1.824 -0.4016 0.8590 0.5960 +20978TIP3 OH217556 2.160 10.593 20.190 -0.7822 -0.1535 -0.3005 +20978TIP3 H117557 2.124 10.512 20.154 1.0331 -0.3858 -1.7656 +20978TIP3 H217558 2.248 10.599 20.152 0.2628 1.0165 2.0640 +20979TIP3 OH217559 9.862 2.074 20.391 -0.3302 0.3582 -0.1479 +20979TIP3 H117560 9.788 2.033 20.436 0.6231 -0.6746 0.5128 +20979TIP3 H217561 9.902 2.130 20.458 1.9907 -2.3145 0.8738 +20980TIP3 OH217562 2.853 0.696 21.123 -0.0922 0.0369 -0.1711 +20980TIP3 H117563 2.777 0.713 21.069 0.9052 2.0257 -1.0454 +20980TIP3 H217564 2.833 0.614 21.168 -1.9604 -0.4147 -1.7191 +20981TIP3 OH217565 8.113 1.305 3.406 -0.4885 0.7419 0.4146 +20981TIP3 H117566 8.161 1.315 3.489 -0.8661 0.0086 0.7365 +20981TIP3 H217567 8.024 1.282 3.433 -0.3286 -0.7121 -0.1870 +20982TIP3 OH217568 5.152 4.745 0.158 0.5460 0.3174 -0.2944 +20982TIP3 H117569 5.202 4.752 0.077 -1.0361 -1.6378 -1.5204 +20982TIP3 H217570 5.171 4.657 0.191 0.4935 0.7701 1.0304 +20983TIP3 OH217571 9.940 4.348 3.899 -0.5132 -0.3745 -0.1916 +20983TIP3 H117572 9.923 4.256 3.917 -0.4374 -0.3293 0.1077 +20983TIP3 H217573 10.026 4.365 3.937 -0.2220 -0.3521 -0.8491 +20984TIP3 OH217574 7.346 6.524 2.927 -0.1139 0.2970 0.1890 +20984TIP3 H117575 7.367 6.485 3.012 -1.1843 0.2566 0.4420 +20984TIP3 H217576 7.255 6.553 2.935 0.2985 1.8535 -0.3647 +20985TIP3 OH217577 9.010 1.708 18.840 0.3568 -0.2822 -0.3534 +20985TIP3 H117578 9.079 1.695 18.775 -0.0457 0.8446 -1.0119 +20985TIP3 H217579 8.931 1.671 18.800 0.3596 -0.6991 0.0123 +20986TIP3 OH217580 10.551 4.691 2.348 -0.6401 0.2529 -0.1747 +20986TIP3 H117581 10.613 4.700 2.276 -1.2077 -0.3892 -0.7428 +20986TIP3 H217582 10.606 4.696 2.427 0.0797 0.1144 -0.6579 +20987TIP3 OH217583 7.318 1.270 18.933 0.1247 0.3995 -0.2322 +20987TIP3 H117584 7.329 1.320 18.852 -0.3297 0.8082 -0.0392 +20987TIP3 H217585 7.325 1.335 19.003 1.0903 -0.0336 0.0890 +20988TIP3 OH217586 11.134 3.843 20.579 0.1723 0.0761 0.0219 +20988TIP3 H117587 11.155 3.782 20.650 -0.5050 0.2863 0.4188 +20988TIP3 H217588 11.122 3.928 20.623 -0.2630 0.2043 -0.3343 +20989TIP3 OH217589 5.259 8.549 19.226 0.3170 0.8106 -0.3487 +20989TIP3 H117590 5.176 8.593 19.244 0.0452 0.6211 -1.1198 +20989TIP3 H217591 5.324 8.620 19.227 0.4162 0.7473 1.8715 +20990TIP3 OH217592 2.421 0.543 1.180 0.1424 0.2388 0.4975 +20990TIP3 H117593 2.434 0.634 1.207 1.7328 0.0776 0.3536 +20990TIP3 H217594 2.447 0.491 1.256 -2.2063 -0.1153 1.1344 +20991TIP3 OH217595 9.843 3.800 21.254 0.5060 0.0382 0.3655 +20991TIP3 H117596 9.840 3.860 21.329 0.9108 0.6016 -0.0632 +20991TIP3 H217597 9.805 3.850 21.182 0.5370 -0.3377 0.0896 +20992TIP3 OH217598 10.149 10.919 19.840 -0.0391 0.6134 0.1259 +20992TIP3 H117599 10.101 10.984 19.789 -0.8462 1.6347 2.0652 +20992TIP3 H217600 10.199 10.971 19.903 0.7462 -0.6008 0.5293 +20993TIP3 OH217601 5.857 4.626 3.341 0.3383 -0.1620 0.2547 +20993TIP3 H117602 5.871 4.593 3.252 2.0464 0.0946 0.4034 +20993TIP3 H217603 5.784 4.574 3.374 1.6570 -2.4545 -0.2117 +20994TIP3 OH217604 9.883 5.682 20.298 0.1585 0.1569 0.8315 +20994TIP3 H117605 9.807 5.699 20.243 0.6935 -0.2682 -0.0653 +20994TIP3 H217606 9.954 5.666 20.236 0.9368 0.3695 1.6569 +20995TIP3 OH217607 7.254 8.398 21.283 -0.1086 0.0192 0.0659 +20995TIP3 H117608 7.272 8.314 21.324 -0.4721 0.2455 0.7102 +20995TIP3 H217609 7.169 8.425 21.320 1.9635 2.7599 3.4302 +20996TIP3 OH217610 1.167 5.756 1.928 -0.3378 0.4502 -0.3841 +20996TIP3 H117611 1.226 5.693 1.970 -0.6221 0.6520 0.3375 +20996TIP3 H217612 1.200 5.764 1.838 0.5437 0.3285 -0.0823 +20997TIP3 OH217613 0.578 0.533 3.273 -0.3447 -0.0053 0.0734 +20997TIP3 H117614 0.664 0.566 3.298 -0.1863 -0.4343 0.0976 +20997TIP3 H217615 0.595 0.448 3.234 -0.7783 -0.1904 0.2765 +20998TIP3 OH217616 6.671 1.652 20.248 -0.0621 0.6471 -0.4990 +20998TIP3 H117617 6.661 1.574 20.302 1.0932 -0.6977 -2.1386 +20998TIP3 H217618 6.604 1.643 20.181 0.1124 1.0364 -0.7276 +20999TIP3 OH217619 6.896 10.585 20.640 -0.1576 0.0848 -0.8140 +20999TIP3 H117620 6.926 10.519 20.702 -0.7440 1.7300 1.3298 +20999TIP3 H217621 6.801 10.580 20.643 -0.1975 0.3691 -1.4128 +21000TIP3 OH217622 1.248 8.277 2.762 0.0695 -0.3107 -0.3017 +21000TIP3 H117623 1.252 8.239 2.674 -0.3212 0.7649 -0.8132 +21000TIP3 H217624 1.288 8.364 2.752 0.7799 -0.5014 0.7796 +21001TIP3 OH217625 7.493 0.615 0.095 0.6073 -0.3752 -0.8144 +21001TIP3 H117626 7.568 0.563 0.125 1.3358 -1.4279 -4.0489 +21001TIP3 H217627 7.526 0.704 0.090 0.8546 -0.4007 0.1259 +21002TIP3 OH217628 7.457 2.616 22.133 -0.1209 0.3380 0.1370 +21002TIP3 H117629 7.433 2.708 22.133 -1.1742 0.0834 1.1842 +21002TIP3 H217630 7.416 2.580 22.212 0.3169 -1.0128 -0.2192 +21003TIP3 OH217631 5.018 9.618 21.362 -0.0314 -0.5065 0.5169 +21003TIP3 H117632 4.925 9.622 21.382 -0.0758 1.0939 0.1342 +21003TIP3 H217633 5.023 9.608 21.267 0.2038 -1.8833 0.6539 +21004TIP3 OH217634 9.171 7.949 2.148 0.4845 -0.0289 -0.4207 +21004TIP3 H117635 9.124 8.012 2.202 2.7308 0.6876 0.8404 +21004TIP3 H217636 9.171 7.868 2.199 0.6296 -0.0108 -0.3895 +21005TIP3 OH217637 8.589 5.596 2.588 -0.0506 -0.0088 -0.2444 +21005TIP3 H117638 8.594 5.676 2.536 1.1761 -0.9829 -1.6941 +21005TIP3 H217639 8.522 5.543 2.543 -0.8993 0.1896 0.7404 +21006TIP3 OH217640 11.385 6.287 1.998 -0.8169 0.0204 0.1121 +21006TIP3 H117641 11.480 6.278 2.003 -1.0062 -2.3083 0.4499 +21006TIP3 H217642 11.360 6.330 2.080 -0.0063 1.5196 -0.3941 +21007TIP3 OH217643 0.612 5.648 1.961 0.0869 0.1617 0.0251 +21007TIP3 H117644 0.589 5.618 2.049 -2.0390 0.8801 -0.2210 +21007TIP3 H217645 0.618 5.743 1.969 1.0024 0.1536 -0.4020 +21008TIP3 OH217646 10.817 11.547 0.752 -0.3442 -0.3877 0.1308 +21008TIP3 H117647 10.787 11.536 0.662 0.1291 0.6769 -0.1686 +21008TIP3 H217648 10.846 11.638 0.757 -0.5454 -0.3756 1.4130 +21009TIP3 OH217649 11.450 7.349 19.880 0.6639 -0.3105 -0.4727 +21009TIP3 H117650 11.431 7.338 19.973 2.4982 -0.7378 -0.1019 +21009TIP3 H217651 11.426 7.265 19.841 0.4596 -0.3400 -0.2871 +21010TIP3 OH217652 3.904 5.723 0.054 0.2772 -0.2305 0.1805 +21010TIP3 H117653 3.922 5.633 0.028 0.4363 -0.1329 -0.0523 +21010TIP3 H217654 3.955 5.736 0.134 0.5220 -0.2418 0.0277 +21011TIP3 OH217655 5.069 9.520 21.769 -0.4648 0.4166 -0.1506 +21011TIP3 H117656 5.107 9.448 21.719 -0.6327 1.4901 -1.9136 +21011TIP3 H217657 5.142 9.556 21.819 -0.1957 -0.4316 0.0835 +21012TIP3 OH217658 6.853 4.448 1.963 -0.0315 -0.1461 -0.6121 +21012TIP3 H117659 6.919 4.378 1.960 0.7200 0.4741 0.5305 +21012TIP3 H217660 6.800 4.427 2.040 0.8824 1.0810 0.4034 +21013TIP3 OH217661 5.803 5.349 2.484 -0.1244 0.1191 0.4897 +21013TIP3 H117662 5.782 5.376 2.394 -0.7194 -0.4503 0.4549 +21013TIP3 H217663 5.819 5.255 2.477 1.6201 0.3651 0.6690 +21014TIP3 OH217664 3.059 7.112 4.078 -0.4547 0.1016 0.4872 +21014TIP3 H117665 2.978 7.158 4.058 -0.7804 -0.7975 -0.2970 +21014TIP3 H217666 3.104 7.103 3.994 -1.1824 -2.4814 0.2865 +21015TIP3 OH217667 3.502 11.115 0.480 -0.4272 0.1399 -0.7586 +21015TIP3 H117668 3.560 11.043 0.451 -0.2893 -0.2198 0.3575 +21015TIP3 H217669 3.562 11.185 0.505 -0.4844 0.0025 -0.2143 +21016TIP3 OH217670 0.277 8.577 22.198 -0.1498 -0.1474 0.0579 +21016TIP3 H117671 0.352 8.608 22.146 0.2075 0.8456 1.1191 +21016TIP3 H217672 0.200 8.601 22.146 0.2424 -1.1215 -1.0153 +21017TIP3 OH217673 8.496 2.333 19.508 0.0259 -0.0088 0.3650 +21017TIP3 H117674 8.517 2.427 19.504 1.6896 -0.3164 0.9970 +21017TIP3 H217675 8.483 2.316 19.602 1.7706 -0.7705 0.5143 +21018TIP3 OH217676 6.555 9.630 1.684 -0.3323 -0.1455 0.2505 +21018TIP3 H117677 6.639 9.594 1.659 0.4764 1.6062 0.2591 +21018TIP3 H217678 6.528 9.683 1.609 -0.4847 0.8206 0.9590 +21019TIP3 OH217679 8.048 1.556 19.290 0.3251 0.2232 0.1163 +21019TIP3 H117680 7.963 1.516 19.309 0.1772 0.6647 0.4101 +21019TIP3 H217681 8.060 1.544 19.196 0.9672 -1.8202 0.4051 +21020TIP3 OH217682 9.768 9.671 3.380 -0.0786 -0.1233 0.3659 +21020TIP3 H117683 9.775 9.723 3.460 -1.7450 0.9198 -0.1184 +21020TIP3 H217684 9.750 9.582 3.410 -1.8228 0.4692 1.1751 +21021TIP3 OH217685 11.227 4.397 0.487 0.4152 0.0548 -0.3731 +21021TIP3 H117686 11.229 4.386 0.582 0.5890 0.7466 -0.2868 +21021TIP3 H217687 11.306 4.448 0.468 -1.8636 4.0146 -0.3030 +21022TIP3 OH217688 8.563 0.303 3.576 -0.4503 -0.2630 -0.0727 +21022TIP3 H117689 8.639 0.253 3.606 -0.3744 -0.5385 -0.7191 +21022TIP3 H217690 8.504 0.237 3.540 -0.4605 0.0855 -0.6981 +21023TIP3 OH217691 4.087 0.389 22.072 -0.0730 -0.5947 -0.5306 +21023TIP3 H117692 4.165 0.443 22.077 -1.0019 0.6955 1.1263 +21023TIP3 H217693 4.099 0.323 22.140 -1.0680 0.6033 0.8817 +21024TIP3 OH217694 2.608 3.319 21.403 -0.5021 -0.1993 0.5764 +21024TIP3 H117695 2.655 3.285 21.480 -2.4965 -1.1873 1.4457 +21024TIP3 H217696 2.533 3.367 21.440 -0.1361 1.4790 -0.7452 +21025TIP3 OH217697 10.514 2.325 19.482 0.1965 0.4108 0.0101 +21025TIP3 H117698 10.428 2.367 19.491 -0.0404 0.1824 -1.0604 +21025TIP3 H217699 10.503 2.264 19.409 0.7708 -0.9218 0.9997 +21026TIP3 OH217700 9.521 8.992 1.746 -0.2180 -0.3248 -0.0155 +21026TIP3 H117701 9.501 9.061 1.810 0.1081 -1.2252 1.1019 +21026TIP3 H217702 9.436 8.966 1.712 -0.5102 -0.5372 0.8366 +21027TIP3 OH217703 0.873 3.876 22.057 0.4789 0.5349 -0.0054 +21027TIP3 H117704 0.827 3.792 22.055 0.4215 0.5573 0.2357 +21027TIP3 H217705 0.965 3.853 22.065 0.3016 0.4795 2.7731 +21028TIP3 OH217706 5.022 3.861 0.250 -0.4173 0.1012 -0.2586 +21028TIP3 H117707 5.005 3.788 0.190 1.9157 0.2020 -1.1619 +21028TIP3 H217708 5.071 3.821 0.323 -3.1294 0.0017 1.6379 +21029TIP3 OH217709 4.364 11.220 2.772 -0.3279 0.0506 0.2292 +21029TIP3 H117710 4.314 11.214 2.690 -1.4442 1.8195 0.7116 +21029TIP3 H217711 4.297 11.226 2.840 0.5477 0.9820 1.0429 +21030TIP3 OH217712 9.980 10.517 0.698 -0.1691 -0.1502 0.0364 +21030TIP3 H117713 10.044 10.463 0.650 -0.4133 -1.4105 1.0772 +21030TIP3 H217714 9.899 10.506 0.648 0.4407 1.7537 -1.5062 +21031TIP3 OH217715 5.364 4.322 22.333 -0.7315 -0.1683 0.0714 +21031TIP3 H117716 5.357 4.374 22.254 1.2189 -0.6733 -0.4849 +21031TIP3 H217717 5.428 4.368 22.387 0.0362 -1.2806 0.1407 +21032TIP3 OH217718 6.216 10.844 2.412 -0.5235 0.4858 -0.1679 +21032TIP3 H117719 6.226 10.784 2.486 -0.9616 -1.1402 -1.3713 +21032TIP3 H217720 6.287 10.907 2.423 0.8803 -1.1025 0.3787 +21033TIP3 OH217721 0.494 1.354 18.822 -0.1661 0.0264 0.1115 +21033TIP3 H117722 0.556 1.327 18.754 0.5296 1.6246 0.0675 +21033TIP3 H217723 0.519 1.302 18.899 -0.6234 -1.4067 -0.6625 +21034TIP3 OH217724 1.667 1.214 19.477 0.1122 0.5896 0.1072 +21034TIP3 H117725 1.596 1.232 19.415 0.1758 -0.9226 -0.4543 +21034TIP3 H217726 1.641 1.258 19.557 -1.2190 0.5039 -0.2485 +21035TIP3 OH217727 2.188 1.019 0.496 0.3387 -0.3696 0.1853 +21035TIP3 H117728 2.246 1.074 0.548 -0.2127 -0.0881 0.5126 +21035TIP3 H217729 2.173 1.068 0.415 0.4855 -0.4086 0.1331 +21036TIP3 OH217730 11.346 8.299 20.921 -0.1471 -0.0850 -0.6646 +21036TIP3 H117731 11.254 8.279 20.902 -0.1505 0.8718 -1.7836 +21036TIP3 H217732 11.367 8.246 20.998 -1.2395 -1.3478 -1.1998 +21037TIP3 OH217733 2.906 0.949 21.270 -0.0807 0.2081 0.4282 +21037TIP3 H117734 2.966 0.876 21.288 1.2220 0.8805 -0.9660 +21037TIP3 H217735 2.932 1.017 21.331 -0.5817 -0.0949 0.9919 +21038TIP3 OH217736 4.568 8.914 22.322 0.2749 -0.1527 -0.7076 +21038TIP3 H117737 4.644 8.859 22.342 -0.4623 -0.7654 0.6043 +21038TIP3 H217738 4.529 8.874 22.245 1.4867 0.4079 -1.6384 +21039TIP3 OH217739 8.735 8.833 21.488 -0.7127 -0.2721 -0.0535 +21039TIP3 H117740 8.776 8.780 21.420 0.1097 -0.4739 0.5783 +21039TIP3 H217741 8.742 8.923 21.456 -1.4400 -0.4717 -0.7909 +21040TIP3 OH217742 10.519 6.887 0.569 0.3578 0.5412 -0.3673 +21040TIP3 H117743 10.575 6.958 0.600 0.8775 -0.8616 2.1751 +21040TIP3 H217744 10.573 6.840 0.505 1.0335 0.8950 -0.0725 +21041TIP3 OH217745 1.161 8.773 22.256 -0.0020 0.3022 0.3196 +21041TIP3 H117746 1.124 8.758 22.169 1.4655 0.5398 -0.3696 +21041TIP3 H217747 1.227 8.704 22.266 -0.8219 -0.3395 1.6750 +21042TIP3 OH217748 7.398 4.273 20.790 0.8858 -0.1975 0.6824 +21042TIP3 H117749 7.374 4.365 20.802 -0.0279 -0.2489 -0.6070 +21042TIP3 H217750 7.482 4.276 20.744 0.4010 0.0049 -0.2050 +21043TIP3 OH217751 9.621 9.011 3.444 0.3204 0.1142 -0.2975 +21043TIP3 H117752 9.642 9.062 3.522 0.0930 0.2781 -0.3406 +21043TIP3 H217753 9.526 8.999 3.448 0.2730 0.3462 -0.6813 +21044TIP3 OH217754 0.126 10.717 20.203 0.3726 0.7889 0.6769 +21044TIP3 H117755 0.062 10.787 20.217 -0.6666 -0.1717 0.8551 +21044TIP3 H217756 0.096 10.646 20.259 -0.6779 -1.1169 -2.0859 +21045TIP3 OH217757 10.742 3.810 20.006 -0.3220 0.2474 -0.4218 +21045TIP3 H117758 10.673 3.844 20.063 1.5252 1.3636 1.2951 +21045TIP3 H217759 10.743 3.716 20.023 -1.0371 0.3025 -0.0204 +21046TIP3 OH217760 4.043 5.611 21.897 0.0943 0.0640 0.0880 +21046TIP3 H117761 4.064 5.539 21.956 -0.3398 -0.9688 -0.9787 +21046TIP3 H217762 4.123 5.624 21.845 0.3731 0.7712 0.6619 +21047TIP3 OH217763 8.586 10.019 3.331 0.2081 -0.2953 -0.3143 +21047TIP3 H117764 8.564 9.978 3.414 0.8548 -1.1663 -0.5502 +21047TIP3 H217765 8.680 10.037 3.338 0.3562 -0.7597 -0.9991 +21048TIP3 OH217766 1.028 4.492 21.320 0.1520 0.2593 -0.3519 +21048TIP3 H117767 0.990 4.414 21.360 -2.1956 1.1097 -0.8040 +21048TIP3 H217768 1.077 4.458 21.244 -2.4631 -0.7095 -1.7351 +21049TIP3 OH217769 2.522 8.164 0.689 -0.5948 -0.3977 0.1186 +21049TIP3 H117770 2.615 8.177 0.707 -1.0476 2.4778 0.8069 +21049TIP3 H217771 2.507 8.209 0.606 -1.2733 -1.4898 -0.3847 +21050TIP3 OH217772 4.972 0.340 0.660 0.3121 0.2809 -0.3876 +21050TIP3 H117773 4.884 0.367 0.634 0.9213 1.3542 -1.4930 +21050TIP3 H217774 5.020 0.423 0.668 1.6918 -0.3411 -1.6796 +21051TIP3 OH217775 5.213 3.303 22.225 0.3712 -0.4734 0.5377 +21051TIP3 H117776 5.153 3.346 22.164 1.1450 1.7111 1.2107 +21051TIP3 H217777 5.243 3.226 22.178 -0.4381 0.1552 -1.1123 +21052TIP3 OH217778 4.080 11.255 1.720 -0.1435 0.0612 0.1083 +21052TIP3 H117779 4.146 11.193 1.690 -2.7021 -2.6139 -0.4156 +21052TIP3 H217780 4.098 11.267 1.813 0.8577 -0.8534 0.0494 +21053TIP3 OH217781 5.914 6.136 0.782 -0.1727 0.4368 -0.4042 +21053TIP3 H117782 5.973 6.067 0.750 1.4746 2.4037 -1.8234 +21053TIP3 H217783 5.949 6.159 0.868 0.8899 1.2684 -1.0394 +21054TIP3 OH217784 10.281 5.293 4.077 -0.0696 0.6150 0.0726 +21054TIP3 H117785 10.319 5.208 4.100 0.6202 1.0235 0.4757 +21054TIP3 H217786 10.215 5.310 4.144 -0.7756 0.0336 -0.4658 +21055TIP3 OH217787 5.142 10.522 2.301 -0.3050 0.4459 0.5014 +21055TIP3 H117788 5.223 10.508 2.252 -0.2041 -0.0864 0.8125 +21055TIP3 H217789 5.164 10.589 2.365 -0.6450 1.7085 -0.6507 +21056TIP3 OH217790 11.073 7.149 3.404 0.4128 -0.1629 0.0584 +21056TIP3 H117791 11.029 7.086 3.347 0.0185 -0.1199 0.3067 +21056TIP3 H217792 11.024 7.145 3.487 -0.5211 1.4659 -0.3629 +21057TIP3 OH217793 2.522 7.343 20.784 0.1799 -0.2036 -0.1757 +21057TIP3 H117794 2.616 7.345 20.804 -0.0650 -0.6643 1.0782 +21057TIP3 H217795 2.518 7.321 20.690 1.3123 -0.4302 -0.1847 +21058TIP3 OH217796 4.318 0.588 2.866 0.2535 -0.4110 -0.2999 +21058TIP3 H117797 4.295 0.550 2.951 2.4530 -1.8432 -0.2618 +21058TIP3 H217798 4.255 0.551 2.805 -0.9180 0.0944 0.5669 +21059TIP3 OH217799 5.706 0.685 1.561 -0.0168 0.0573 0.4423 +21059TIP3 H117800 5.655 0.606 1.543 0.1497 0.3925 -1.8035 +21059TIP3 H217801 5.662 0.754 1.511 1.2722 0.8408 0.3261 +21060TIP3 OH217802 2.091 0.089 1.897 -0.1519 -0.0492 0.1335 +21060TIP3 H117803 2.165 0.123 1.846 -2.1116 1.2687 -2.0812 +21060TIP3 H217804 2.061 0.013 1.847 -1.1277 0.3009 0.1539 +21061TIP3 OH217805 2.367 10.545 2.477 -0.2373 0.3925 0.4034 +21061TIP3 H117806 2.385 10.535 2.384 0.3712 1.1933 0.4290 +21061TIP3 H217807 2.284 10.593 2.480 1.1724 2.9623 0.2323 +21062TIP3 OH217808 8.831 8.367 20.144 0.8801 -0.5060 -0.2209 +21062TIP3 H117809 8.790 8.442 20.188 0.7932 -0.0820 -1.0040 +21062TIP3 H217810 8.795 8.290 20.188 -0.7297 -0.1449 -0.8356 +21063TIP3 OH217811 9.673 10.166 0.465 0.1376 0.7675 -0.2088 +21063TIP3 H117812 9.706 10.253 0.485 1.1178 -0.1947 3.0714 +21063TIP3 H217813 9.733 10.106 0.510 -2.5971 -1.3850 0.9472 +21064TIP3 OH217814 9.529 3.862 4.267 -0.3850 0.2563 0.2203 +21064TIP3 H117815 9.517 3.820 4.182 0.5695 0.3421 0.0274 +21064TIP3 H217816 9.557 3.791 4.325 0.4526 0.4646 0.0854 +21065TIP3 OH217817 0.236 10.562 2.678 0.1145 0.6561 -0.6550 +21065TIP3 H117818 0.324 10.526 2.683 0.1460 0.8016 -0.1373 +21065TIP3 H217819 0.237 10.619 2.601 0.0149 -0.5682 -1.5899 +21066TIP3 OH217820 4.538 6.121 2.803 0.0715 0.0564 -0.6736 +21066TIP3 H117821 4.617 6.089 2.760 0.8150 -1.0146 1.3847 +21066TIP3 H217822 4.526 6.209 2.767 1.3834 -0.2747 -2.0526 +21067TIP3 OH217823 9.667 3.814 0.540 -0.1287 0.1901 -0.1452 +21067TIP3 H117824 9.736 3.773 0.487 -1.4147 -1.8465 -0.3487 +21067TIP3 H217825 9.710 3.890 0.580 1.6044 0.2838 -2.0070 +21068TIP3 OH217826 5.574 0.865 3.557 0.1366 0.0801 -0.5615 +21068TIP3 H117827 5.496 0.890 3.508 -0.1779 0.4233 0.1006 +21068TIP3 H217828 5.606 0.947 3.595 -1.7164 -0.5511 2.8408 +21069TIP3 OH217829 3.647 5.394 22.153 -0.2560 0.0849 0.1553 +21069TIP3 H117830 3.711 5.372 22.220 0.0347 1.7155 0.4527 +21069TIP3 H217831 3.699 5.428 22.080 -0.5859 -1.4620 -0.8484 +21070TIP3 OH217832 9.544 4.836 2.312 0.8430 -0.4226 0.3181 +21070TIP3 H117833 9.626 4.881 2.330 0.4825 -0.0060 0.9552 +21070TIP3 H217834 9.559 4.790 2.229 1.6670 -0.2406 0.3628 +21071TIP3 OH217835 7.545 5.110 21.081 -0.0001 -0.2906 0.2983 +21071TIP3 H117836 7.475 5.065 21.128 -1.2576 0.8874 -0.3933 +21071TIP3 H217837 7.582 5.043 21.024 -1.4229 -0.6392 -0.2615 +21072TIP3 OH217838 1.391 4.466 1.288 0.1864 -0.0865 -0.5941 +21072TIP3 H117839 1.473 4.439 1.247 1.4221 1.8119 0.4455 +21072TIP3 H217840 1.349 4.523 1.224 0.9264 0.9253 -0.2075 +21073TIP3 OH217841 7.693 9.979 21.394 -0.0714 -0.3222 0.2858 +21073TIP3 H117842 7.788 9.970 21.382 -0.2941 -3.1375 -0.2473 +21073TIP3 H217843 7.681 9.992 21.488 0.8919 2.8359 0.0681 +21074TIP3 OH217844 8.959 2.793 22.309 0.0083 -0.0217 -0.2904 +21074TIP3 H117845 9.014 2.844 22.368 -1.3823 1.6694 -0.3927 +21074TIP3 H217846 8.892 2.754 22.366 -0.2834 0.1486 -0.5135 +21075TIP3 OH217847 7.002 5.697 21.835 -0.0613 -0.6660 -0.1855 +21075TIP3 H117848 6.967 5.614 21.801 0.7696 -0.5486 -1.3875 +21075TIP3 H217849 7.080 5.714 21.781 1.4003 -0.5023 1.8579 +21076TIP3 OH217850 1.299 7.604 1.497 -0.4364 -0.0468 0.5650 +21076TIP3 H117851 1.253 7.553 1.564 1.2198 -1.1574 0.8955 +21076TIP3 H217852 1.348 7.540 1.447 2.4160 1.2228 1.5216 +21077TIP3 OH217853 0.213 3.989 1.242 0.1331 -0.3257 -0.3128 +21077TIP3 H117854 0.202 3.947 1.327 -0.4102 -0.8449 -0.6326 +21077TIP3 H217855 0.300 4.027 1.245 -0.1768 0.3541 0.7791 +21078TIP3 OH217856 0.193 9.634 21.850 -0.3483 0.0086 0.0834 +21078TIP3 H117857 0.103 9.627 21.883 0.2021 -1.3957 1.3902 +21078TIP3 H217858 0.240 9.562 21.892 1.0725 -0.1657 -1.6867 +21079TIP3 OH217859 5.364 5.422 1.921 0.0424 0.1388 -0.5751 +21079TIP3 H117860 5.383 5.330 1.941 0.5530 0.0627 -1.3770 +21079TIP3 H217861 5.440 5.469 1.956 0.6000 0.0742 -1.6512 +21080TIP3 OH217862 3.531 2.883 22.114 -0.0150 0.1857 0.4524 +21080TIP3 H117863 3.551 2.802 22.161 0.4486 -0.0643 -0.1532 +21080TIP3 H217864 3.447 2.867 22.073 0.2951 -0.1683 -0.0483 +21081TIP3 OH217865 9.236 5.612 2.086 -0.3563 0.1686 -0.0332 +21081TIP3 H117866 9.195 5.693 2.057 -1.5365 -0.3130 0.2344 +21081TIP3 H217867 9.258 5.628 2.178 0.0650 0.4202 -0.1723 +21082TIP3 OH217868 5.268 6.609 3.194 -0.1057 0.6895 -0.0304 +21082TIP3 H117869 5.362 6.604 3.177 0.0965 0.6907 0.9935 +21082TIP3 H217870 5.254 6.699 3.224 -0.4179 0.6604 -0.0885 +21083TIP3 OH217871 8.668 8.602 20.253 0.0012 0.0500 0.0976 +21083TIP3 H117872 8.680 8.694 20.278 1.3007 -0.1355 0.2105 +21083TIP3 H217873 8.724 8.554 20.313 -1.1746 -0.8908 0.4730 +21084TIP3 OH217874 8.133 2.678 21.816 0.1908 -0.6903 -0.2766 +21084TIP3 H117875 8.157 2.697 21.907 -0.9158 -0.9318 0.0832 +21084TIP3 H217876 8.043 2.646 21.821 0.4344 -1.6210 -1.3584 +21085TIP3 OH217877 0.769 3.974 0.525 0.1512 -0.0093 -0.0372 +21085TIP3 H117878 0.778 4.068 0.507 -0.1689 -0.0979 -0.6846 +21085TIP3 H217879 0.859 3.940 0.518 0.0840 0.0029 -1.3149 +21086TIP3 OH217880 8.901 2.583 19.308 0.0070 0.0458 -0.6558 +21086TIP3 H117881 8.930 2.584 19.217 -0.8171 -0.5042 -0.9394 +21086TIP3 H217882 8.945 2.508 19.347 0.9636 0.7376 -0.3852 +21087TIP3 OH217883 10.005 11.163 3.408 -0.2646 -0.1210 0.2469 +21087TIP3 H117884 10.054 11.113 3.473 1.4917 0.8893 -0.2547 +21087TIP3 H217885 9.962 11.095 3.355 1.8371 -1.1598 -0.2471 +21088TIP3 OH217886 10.205 2.483 0.791 0.3903 -0.5738 -0.4478 +21088TIP3 H117887 10.202 2.429 0.711 0.9053 -1.1690 -0.0746 +21088TIP3 H217888 10.262 2.556 0.768 0.2621 -0.5599 -0.7331 +21089TIP3 OH217889 8.943 8.288 2.958 -0.2907 -0.1355 -0.1719 +21089TIP3 H117890 8.993 8.348 2.902 -1.4632 0.0992 -1.0301 +21089TIP3 H217891 9.008 8.231 2.997 0.6428 0.1693 -1.2243 +21090TIP3 OH217892 0.604 5.807 19.842 -0.3885 0.4998 0.3809 +21090TIP3 H117893 0.575 5.740 19.904 -1.4594 -2.2414 -2.8193 +21090TIP3 H217894 0.561 5.784 19.760 1.9255 3.1859 -1.7734 +21091TIP3 OH217895 6.211 5.957 3.022 -0.0852 -0.6073 0.1728 +21091TIP3 H117896 6.248 5.869 3.012 0.7805 -0.3279 0.8328 +21091TIP3 H217897 6.260 6.011 2.960 -0.4320 -0.5382 -0.0402 +21092TIP3 OH217898 1.626 1.575 3.197 -0.1270 0.1352 0.1573 +21092TIP3 H117899 1.592 1.522 3.269 0.3418 -1.4677 -0.7535 +21092TIP3 H217900 1.563 1.645 3.187 -1.8961 -1.3926 0.0838 +21093TIP3 OH217901 9.992 0.993 0.371 -0.2007 -0.0414 -0.1891 +21093TIP3 H117902 10.025 0.972 0.283 -0.3761 -0.2737 -0.1999 +21093TIP3 H217903 9.952 0.912 0.401 -0.4272 0.1325 -0.0223 +21094TIP3 OH217904 1.493 1.862 19.440 0.3464 0.7182 -0.1391 +21094TIP3 H117905 1.438 1.803 19.491 0.2899 -0.7199 -1.7886 +21094TIP3 H217906 1.484 1.946 19.484 -0.6424 -0.1867 1.4929 +21095TIP3 OH217907 7.510 8.523 1.148 -0.2161 0.2152 -0.6509 +21095TIP3 H117908 7.518 8.429 1.131 0.0934 0.1571 -0.2258 +21095TIP3 H217909 7.434 8.531 1.206 0.2320 0.1335 -0.0393 +21096TIP3 OH217910 8.110 4.812 19.953 0.7259 -0.5973 -0.7974 +21096TIP3 H117911 8.139 4.728 19.918 -0.1730 -0.5033 -1.8048 +21096TIP3 H217912 8.123 4.804 20.048 -0.9874 -2.5703 -0.6421 +21097TIP3 OH217913 0.351 2.574 2.814 0.0667 0.3568 -0.2229 +21097TIP3 H117914 0.357 2.483 2.845 -0.0130 0.8302 1.2485 +21097TIP3 H217915 0.310 2.567 2.728 -1.2026 -0.9074 0.4491 +21098TIP3 OH217916 5.033 1.197 21.455 0.0698 -0.1092 -0.4989 +21098TIP3 H117917 5.003 1.224 21.542 2.1426 -1.6747 0.8124 +21098TIP3 H217918 5.066 1.277 21.415 -0.5579 0.5674 0.2913 +21099TIP3 OH217919 10.684 2.537 1.239 0.3448 0.1192 -0.5064 +21099TIP3 H117920 10.709 2.598 1.308 0.3147 -2.2390 1.7309 +21099TIP3 H217921 10.590 2.524 1.251 0.1308 0.4476 -1.6877 +21100TIP3 OH217922 4.116 5.338 3.407 0.1549 0.3999 -0.6485 +21100TIP3 H117923 4.069 5.299 3.333 1.5170 -0.7948 -0.9295 +21100TIP3 H217924 4.134 5.265 3.466 0.0089 1.1623 0.3760 +21101TIP3 OH217925 4.483 3.899 21.246 -0.0919 0.4572 -0.4946 +21101TIP3 H117926 4.509 3.987 21.274 1.3307 -0.0439 -0.1196 +21101TIP3 H217927 4.564 3.848 21.252 -0.4711 -0.4427 -2.4977 +21102TIP3 OH217928 8.130 0.382 1.343 0.5568 0.3403 -0.4218 +21102TIP3 H117929 8.223 0.389 1.367 0.2795 -0.2520 0.9120 +21102TIP3 H217930 8.088 0.454 1.390 0.1523 -0.2225 0.1000 +21103TIP3 OH217931 11.263 6.335 1.696 0.2772 -0.2158 0.0558 +21103TIP3 H117932 11.358 6.330 1.689 0.4846 0.8568 1.5488 +21103TIP3 H217933 11.243 6.299 1.783 -0.3753 2.0065 0.8883 +21104TIP3 OH217934 11.196 2.519 2.128 -0.3389 -0.3035 0.4705 +21104TIP3 H117935 11.137 2.459 2.082 2.8911 -2.2842 -1.4647 +21104TIP3 H217936 11.280 2.473 2.131 2.2549 3.8103 -0.5730 +21105TIP3 OH217937 3.839 11.363 1.274 -0.1193 0.5576 0.4480 +21105TIP3 H117938 3.879 11.295 1.220 -1.4579 -1.4812 1.8530 +21105TIP3 H217939 3.874 11.347 1.362 -1.0176 1.2264 0.9469 +21106TIP3 OH217940 7.092 8.905 0.141 -1.1025 0.1419 -0.6704 +21106TIP3 H117941 7.137 8.901 0.056 0.5839 0.9461 0.1387 +21106TIP3 H217942 7.012 8.854 0.128 -0.3992 -0.5937 -2.4512 +21107TIP3 OH217943 10.642 9.678 1.548 -0.2871 0.4711 -0.0700 +21107TIP3 H117944 10.673 9.768 1.550 0.5889 0.2360 -1.4783 +21107TIP3 H217945 10.660 9.648 1.459 -0.5947 -1.0862 0.3483 +21108TIP3 OH217946 8.638 7.736 19.139 0.3697 0.0294 0.1742 +21108TIP3 H117947 8.617 7.651 19.102 1.6703 -0.7538 1.1360 +21108TIP3 H217948 8.705 7.772 19.081 -0.5976 0.6847 -0.5662 +21109TIP3 OH217949 10.181 11.063 20.268 0.0658 0.2497 0.2205 +21109TIP3 H117950 10.219 11.041 20.353 -1.0529 0.6769 0.8529 +21109TIP3 H217951 10.087 11.059 20.282 -0.1944 -1.5226 -1.4885 +21110TIP3 OH217952 5.338 0.500 0.339 -0.1197 0.2437 0.5144 +21110TIP3 H117953 5.246 0.527 0.346 -0.9762 -1.6794 -1.6929 +21110TIP3 H217954 5.372 0.550 0.264 0.1614 -0.1243 0.3912 +21111TIP3 OH217955 3.866 2.051 1.626 0.0395 -0.1484 -0.3518 +21111TIP3 H117956 3.904 2.138 1.637 2.6335 -1.3099 0.8013 +21111TIP3 H217957 3.879 2.030 1.533 1.2661 -0.0397 -0.2269 +21112TIP3 OH217958 0.678 10.071 2.391 -0.1867 -0.3182 -0.0980 +21112TIP3 H117959 0.611 10.033 2.335 -1.3172 -0.3455 1.2208 +21112TIP3 H217960 0.671 10.165 2.377 -1.0361 -0.2658 0.5738 +21113TIP3 OH217961 8.217 11.146 21.244 0.8916 -0.3837 -0.4504 +21113TIP3 H117962 8.208 11.200 21.322 1.5753 1.3606 -1.5222 +21113TIP3 H217963 8.311 11.133 21.234 0.7143 -3.8333 1.0529 +21114TIP3 OH217964 7.477 2.583 0.218 0.8790 -0.5050 -0.2707 +21114TIP3 H117965 7.508 2.576 0.127 -0.0914 -0.5209 -0.6213 +21114TIP3 H217966 7.385 2.609 0.209 0.5573 -1.2403 0.6841 +21115TIP3 OH217967 4.755 8.998 19.007 0.0916 -0.0401 0.8773 +21115TIP3 H117968 4.810 8.932 18.965 0.4010 0.9474 -0.3216 +21115TIP3 H217969 4.673 8.995 18.958 0.4939 1.2024 0.0834 +21116TIP3 OH217970 9.075 6.311 20.956 0.7569 -0.1610 -0.2256 +21116TIP3 H117971 9.136 6.239 20.971 -0.8638 -1.6597 -0.5372 +21116TIP3 H217972 9.092 6.336 20.865 0.5926 -0.8916 -0.4659 +21117TIP3 OH217973 7.622 2.915 3.347 -0.6673 0.3265 -0.3902 +21117TIP3 H117974 7.666 2.832 3.366 -1.5621 0.0019 0.3182 +21117TIP3 H217975 7.536 2.890 3.315 -1.2368 0.9876 0.5770 +21118TIP3 OH217976 0.059 0.833 21.998 -0.0923 -0.3870 0.4736 +21118TIP3 H117977 0.143 0.877 22.008 0.3562 -1.0549 -0.1581 +21118TIP3 H217978 0.067 0.752 22.049 0.2075 -1.1562 -0.7308 +21119TIP3 OH217979 10.291 7.031 0.597 0.0809 0.6212 -0.2917 +21119TIP3 H117980 10.356 6.960 0.599 0.4896 0.9712 2.2995 +21119TIP3 H217981 10.339 7.106 0.563 1.0704 0.8624 1.5441 +21120TIP3 OH217982 3.608 6.616 1.394 0.3667 -0.5623 -0.3510 +21120TIP3 H117983 3.582 6.647 1.307 -0.2085 -0.9061 -0.3079 +21120TIP3 H217984 3.592 6.691 1.451 -2.0202 -1.1978 -0.0723 +21121TIP3 OH217985 7.300 4.482 2.941 0.8049 -0.2855 0.5328 +21121TIP3 H117986 7.251 4.500 2.861 0.3915 -1.4768 0.4920 +21121TIP3 H217987 7.332 4.568 2.970 0.1194 0.2871 -0.3575 +21122TIP3 OH217988 6.375 6.914 1.451 -0.3659 -0.3077 0.8766 +21122TIP3 H117989 6.285 6.947 1.455 -0.9958 -1.8450 0.4885 +21122TIP3 H217990 6.414 6.960 1.377 -1.4335 -0.9289 -0.1066 +21123TIP3 OH217991 7.934 4.354 1.261 0.0505 0.7948 -0.4648 +21123TIP3 H117992 7.930 4.330 1.169 1.0083 0.6210 -0.4644 +21123TIP3 H217993 7.893 4.280 1.307 0.1385 0.6004 -0.6981 +21124TIP3 OH217994 6.804 10.222 1.681 -0.2301 0.4652 0.1599 +21124TIP3 H117995 6.720 10.263 1.700 -0.4509 1.6704 -2.8035 +21124TIP3 H217996 6.790 10.129 1.700 -1.4787 0.9444 1.8272 +21125TIP3 OH217997 10.324 2.087 2.520 -0.9017 -0.0680 0.5020 +21125TIP3 H117998 10.375 2.160 2.485 0.3542 -0.7144 0.8967 +21125TIP3 H217999 10.267 2.126 2.586 -2.1459 0.9205 -1.1034 +21126TIP3 OH218000 1.841 6.779 1.174 -0.2370 0.7545 -0.1890 +21126TIP3 H118001 1.886 6.747 1.096 0.0766 1.7952 -0.4539 +21126TIP3 H218002 1.911 6.815 1.229 -0.4640 0.0961 0.5476 +21127TIP3 OH218003 7.131 3.969 1.378 -0.3752 1.2223 -0.1588 +21127TIP3 H118004 7.139 3.919 1.459 -0.6783 1.9047 0.3026 +21127TIP3 H218005 7.040 4.000 1.377 -0.9667 -0.3440 -1.7063 +21128TIP3 OH218006 7.241 5.141 0.357 -0.4435 -0.3738 -0.5904 +21128TIP3 H118007 7.190 5.217 0.332 -0.8761 -0.1867 0.7733 +21128TIP3 H218008 7.324 5.151 0.311 -1.5008 -0.5509 -2.6500 +21129TIP3 OH218009 0.514 7.031 20.870 0.3467 0.1230 -0.0480 +21129TIP3 H118010 0.455 6.976 20.819 1.7602 -0.7133 -0.8594 +21129TIP3 H218011 0.490 7.014 20.961 -0.1061 -0.8651 -0.3329 +21130TIP3 OH218012 0.528 3.651 3.145 -0.2207 -0.1848 -0.4631 +21130TIP3 H118013 0.501 3.597 3.219 0.3345 1.8160 1.2650 +21130TIP3 H218014 0.611 3.614 3.117 -0.1367 -0.5892 0.3057 +21131TIP3 OH218015 11.267 7.705 20.953 0.2394 -0.1977 -0.6765 +21131TIP3 H118016 11.359 7.699 20.978 0.0534 -0.6501 -0.0820 +21131TIP3 H218017 11.251 7.625 20.902 -0.6261 -1.8234 1.9369 +21132TIP3 OH218018 3.384 5.367 3.439 -0.1954 -0.0635 -0.3335 +21132TIP3 H118019 3.389 5.463 3.435 1.3521 -0.1531 -1.2746 +21132TIP3 H218020 3.430 5.344 3.520 -0.2224 -0.0397 -0.3108 +21133TIP3 OH218021 8.927 1.371 18.916 -0.0086 -0.5977 0.5434 +21133TIP3 H118022 8.889 1.447 18.871 -0.9414 -1.1271 0.4055 +21133TIP3 H218023 9.021 1.378 18.900 0.1343 1.3278 1.7455 +21134TIP3 OH218024 4.283 2.864 18.932 0.6527 0.1300 -0.0701 +21134TIP3 H118025 4.207 2.807 18.944 -0.7539 2.0027 0.3425 +21134TIP3 H218026 4.334 2.822 18.863 -0.9610 -0.9695 -0.6469 +21135TIP3 OH218027 8.723 7.330 0.856 -0.3990 -0.1371 0.1891 +21135TIP3 H118028 8.681 7.396 0.912 -0.5073 -0.3989 0.4220 +21135TIP3 H218029 8.692 7.350 0.768 -1.4426 -0.6388 0.4215 +21136TIP3 OH218030 1.753 8.370 2.620 -0.4479 -0.2421 -0.6959 +21136TIP3 H118031 1.717 8.287 2.651 0.0209 -0.6056 -1.0995 +21136TIP3 H218032 1.715 8.436 2.677 -0.1876 -0.8216 0.1671 +21137TIP3 OH218033 9.666 7.170 3.800 0.4934 -0.6759 0.0982 +21137TIP3 H118034 9.726 7.228 3.847 -0.0672 -0.1205 0.1226 +21137TIP3 H218035 9.687 7.083 3.835 -1.8180 -0.0283 3.5500 +21138TIP3 OH218036 9.631 7.696 22.455 0.1259 -0.2801 0.1946 +21138TIP3 H118037 9.689 7.755 22.408 -2.8760 1.8588 -1.1089 +21138TIP3 H218038 9.659 7.702 22.547 1.2908 1.4666 -0.2490 +21139TIP3 OH218039 2.035 8.216 2.560 0.5741 -0.0488 0.0432 +21139TIP3 H118040 1.995 8.173 2.485 2.7805 -0.6417 -0.8642 +21139TIP3 H218041 1.973 8.286 2.583 -1.3912 -1.4810 -0.6435 +21140TIP3 OH218042 3.457 4.236 19.921 0.6126 -0.2579 -0.3689 +21140TIP3 H118043 3.503 4.177 19.861 -0.0304 -1.3629 0.1850 +21140TIP3 H218044 3.504 4.227 20.004 1.6260 1.4167 -0.7120 +21141TIP3 OH218045 10.528 8.312 3.252 0.1146 0.2929 0.2500 +21141TIP3 H118046 10.476 8.258 3.312 1.0876 -1.6272 -0.5377 +21141TIP3 H218047 10.518 8.401 3.284 -2.0440 -0.2676 1.2840 +21142TIP3 OH218048 0.069 4.831 19.954 0.3180 -0.1782 -0.8229 +21142TIP3 H118049 -0.011 4.798 19.993 0.7574 0.0698 0.3080 +21142TIP3 H218050 0.055 4.821 19.859 -1.5932 1.1195 -0.7309 +21143TIP3 OH218051 11.118 2.729 2.726 0.8853 -0.3665 -0.0943 +21143TIP3 H118052 11.136 2.770 2.811 -1.8187 -2.2079 1.5301 +21143TIP3 H218053 11.160 2.643 2.732 -0.2790 -0.9545 -0.1221 +21144TIP3 OH218054 2.641 2.234 20.926 0.4184 0.1032 -0.2677 +21144TIP3 H118055 2.614 2.151 20.963 0.1639 0.2988 -0.0073 +21144TIP3 H218056 2.690 2.211 20.847 1.2369 -0.3233 0.3562 +21145TIP3 OH218057 10.143 10.996 2.145 0.3458 -0.1646 0.1080 +21145TIP3 H118058 10.215 10.951 2.189 -0.2834 -1.3301 -0.0049 +21145TIP3 H218059 10.139 11.082 2.187 2.1366 0.1251 -0.2693 +21146TIP3 OH218060 0.333 10.279 21.899 0.1913 -0.1381 0.0718 +21146TIP3 H118061 0.304 10.188 21.895 -0.5654 0.1132 -0.4043 +21146TIP3 H218062 0.378 10.293 21.816 -0.8546 0.2861 -0.4471 +21147TIP3 OH218063 5.877 7.166 1.332 0.5970 -0.0052 1.2234 +21147TIP3 H118064 5.802 7.124 1.374 -0.6603 -2.4111 -2.8390 +21147TIP3 H218065 5.860 7.260 1.339 -1.1328 -0.3992 3.0957 +21148TIP3 OH218066 8.756 7.464 1.186 0.5453 0.1801 0.9654 +21148TIP3 H118067 8.746 7.544 1.135 0.1295 -0.4971 -0.0409 +21148TIP3 H218068 8.673 7.457 1.234 0.3546 0.0540 0.6187 +21149TIP3 OH218069 8.901 6.356 0.271 -0.7498 0.4585 -0.3225 +21149TIP3 H118070 8.991 6.326 0.286 0.0018 0.9534 -3.2281 +21149TIP3 H218071 8.847 6.280 0.292 0.4080 -0.1956 0.4591 +21150TIP3 OH218072 2.127 4.336 21.749 -0.0870 0.0669 -0.0220 +21150TIP3 H118073 2.130 4.245 21.777 1.1880 0.1453 0.1752 +21150TIP3 H218074 2.071 4.379 21.812 1.1640 -0.1470 1.2835 +21151TIP3 OH218075 3.051 11.469 21.645 0.4038 -0.3979 -0.0595 +21151TIP3 H118076 2.961 11.444 21.627 0.2734 -0.1463 0.2494 +21151TIP3 H218077 3.103 11.403 21.599 0.0643 -0.5975 -0.1603 +21152TIP3 OH218078 4.434 11.565 20.395 -0.2531 0.3679 -0.2303 +21152TIP3 H118079 4.445 11.524 20.309 0.6194 -0.8221 0.4170 +21152TIP3 H218080 4.339 11.577 20.404 -0.3998 -0.1000 -1.0856 +21153TIP3 OH218081 0.207 2.301 21.154 -0.1539 -0.4870 0.2852 +21153TIP3 H118082 0.248 2.227 21.199 -1.8954 -1.1234 0.9269 +21153TIP3 H218083 0.139 2.261 21.100 -1.3701 0.6470 0.9214 +21154TIP3 OH218084 11.077 10.194 0.433 -0.2859 -0.1513 0.2928 +21154TIP3 H118085 11.108 10.179 0.522 0.5874 1.2630 0.2707 +21154TIP3 H218086 11.148 10.242 0.391 -0.1517 -1.8487 -1.5714 +21155TIP3 OH218087 4.292 2.482 22.141 -0.4108 -0.0156 0.6321 +21155TIP3 H118088 4.357 2.441 22.084 1.5283 3.1741 0.3168 +21155TIP3 H218089 4.208 2.453 22.106 0.7111 0.7645 -3.1502 +21156TIP3 OH218090 8.627 1.362 1.621 0.1947 -0.4367 0.0976 +21156TIP3 H118091 8.707 1.344 1.571 1.0749 0.9408 0.9622 +21156TIP3 H218092 8.638 1.314 1.703 0.1990 -0.1218 0.2816 +21157TIP3 OH218093 8.492 7.675 0.742 -0.0285 0.0895 -0.0202 +21157TIP3 H118094 8.515 7.640 0.828 1.1001 -0.8100 -0.6481 +21157TIP3 H218095 8.572 7.664 0.690 -0.4180 1.3964 -0.9536 +21158TIP3 OH218096 8.698 5.368 1.757 0.4085 -0.1427 -0.5435 +21158TIP3 H118097 8.612 5.382 1.797 -0.4249 -0.4425 -2.1570 +21158TIP3 H218098 8.741 5.305 1.815 -0.6213 -0.3125 0.0729 +21159TIP3 OH218099 3.358 0.238 21.392 -0.2419 0.0060 -0.1050 +21159TIP3 H118100 3.412 0.183 21.449 1.2461 2.1769 0.7096 +21159TIP3 H218101 3.354 0.323 21.436 -3.8478 0.1859 -0.4867 +21160TIP3 OH218102 7.240 0.141 20.342 -0.1275 0.1026 -0.3896 +21160TIP3 H118103 7.202 0.089 20.413 0.8163 1.9150 1.5385 +21160TIP3 H218104 7.167 0.156 20.282 -1.2859 -0.4358 0.8371 +21161TIP3 OH218105 4.034 11.163 1.157 -0.2442 0.4942 0.1987 +21161TIP3 H118106 4.116 11.131 1.121 -0.0567 1.0741 0.0993 +21161TIP3 H218107 4.024 11.116 1.240 -0.5184 -0.6027 -0.4429 +21162TIP3 OH218108 4.514 3.263 1.601 -0.0611 0.2094 -0.0160 +21162TIP3 H118109 4.528 3.250 1.695 1.4791 1.3688 -0.0431 +21162TIP3 H218110 4.505 3.175 1.566 -0.3085 -0.2589 1.1783 +21163TIP3 OH218111 4.400 8.803 3.417 -0.1761 0.1567 0.9782 +21163TIP3 H118112 4.414 8.765 3.504 2.1073 0.6541 0.8897 +21163TIP3 H218113 4.479 8.854 3.400 -1.7191 2.3266 -0.2715 +21164TIP3 OH218114 8.264 1.105 22.059 -0.5925 0.4043 -0.0293 +21164TIP3 H118115 8.175 1.126 22.031 0.0067 3.0172 -0.1584 +21164TIP3 H218116 8.295 1.042 21.994 -2.5401 -1.1035 0.4065 +21165TIP3 OH218117 3.256 8.236 21.413 0.8756 -0.3735 -0.6705 +21165TIP3 H118118 3.295 8.206 21.495 0.9813 3.6029 0.9557 +21165TIP3 H218119 3.303 8.316 21.392 -0.1002 -0.5124 -3.9440 +21166TIP3 OH218120 6.397 6.419 20.106 0.1500 0.5020 0.3590 +21166TIP3 H118121 6.413 6.511 20.087 1.1235 0.5335 1.2494 +21166TIP3 H218122 6.484 6.381 20.118 -0.1670 -0.7987 -1.0865 +21167TIP3 OH218123 0.583 6.124 1.143 -0.1959 0.5528 -0.1904 +21167TIP3 H118124 0.670 6.135 1.181 0.0904 1.1745 -0.9956 +21167TIP3 H218125 0.599 6.072 1.064 -0.8107 -0.9437 0.6429 +21168TIP3 OH218126 5.550 0.113 19.672 0.2104 0.0170 0.2805 +21168TIP3 H118127 5.643 0.095 19.688 0.7782 0.7002 -1.8843 +21168TIP3 H218128 5.520 0.155 19.752 1.3320 -1.6104 1.6412 +21169TIP3 OH218129 10.486 8.711 20.371 -0.3289 -0.3100 0.2905 +21169TIP3 H118130 10.572 8.748 20.390 -0.8844 -0.0326 2.5013 +21169TIP3 H218131 10.505 8.622 20.341 0.7946 0.3322 -0.9815 +21170TIP3 OH218132 1.230 7.411 21.658 -0.1513 -0.0746 -0.1883 +21170TIP3 H118133 1.184 7.488 21.627 -1.4247 -1.1783 -1.1495 +21170TIP3 H218134 1.220 7.413 21.753 -0.6289 0.6562 -0.2508 +21171TIP3 OH218135 7.852 3.811 19.693 -0.3289 -0.0542 -0.4089 +21171TIP3 H118136 7.884 3.764 19.770 -0.2823 -1.6636 -1.3595 +21171TIP3 H218137 7.828 3.742 19.631 0.3372 1.1895 -2.1335 +21172TIP3 OH218138 1.525 7.739 1.538 -0.4242 0.1879 -0.3489 +21172TIP3 H118139 1.440 7.697 1.527 0.5705 -1.5775 -2.0517 +21172TIP3 H218140 1.585 7.668 1.557 1.2258 0.8316 -2.6378 +21173TIP3 OH218141 1.479 0.377 19.235 -0.1353 -0.2530 0.4373 +21173TIP3 H118142 1.481 0.418 19.148 0.5510 0.8797 0.9646 +21173TIP3 H218143 1.461 0.285 19.217 -0.2476 0.0006 -0.8913 +21174TIP3 OH218144 10.275 5.478 22.513 -0.0392 -0.5879 0.8743 +21174TIP3 H118145 10.363 5.510 22.534 0.1467 -0.4141 -0.1094 +21174TIP3 H218146 10.287 5.424 22.435 -1.1360 1.4760 -0.8305 +21175TIP3 OH218147 6.863 7.909 3.994 -0.0772 0.0162 -0.5944 +21175TIP3 H118148 6.894 7.883 4.081 -0.3373 -0.0663 -0.5260 +21175TIP3 H218149 6.936 7.889 3.936 -0.0605 -0.3350 -0.4571 +21176TIP3 OH218150 1.341 7.784 2.071 0.4187 0.3075 -0.0483 +21176TIP3 H118151 1.388 7.703 2.092 2.9317 0.5544 -3.6876 +21176TIP3 H218152 1.408 7.852 2.075 -0.8966 1.6437 -0.1831 +21177TIP3 OH218153 5.071 4.656 1.655 -0.4094 0.4303 0.2984 +21177TIP3 H118154 5.136 4.619 1.715 -0.5303 1.5790 1.1613 +21177TIP3 H218155 5.020 4.581 1.625 0.2476 -0.2707 0.8992 +21178TIP3 OH218156 2.977 0.773 0.373 -0.0133 0.4481 0.5986 +21178TIP3 H118157 3.066 0.740 0.385 -0.6949 -1.8966 -0.1263 +21178TIP3 H218158 2.946 0.792 0.461 0.5784 -0.6068 1.0582 +21179TIP3 OH218159 4.779 6.174 21.444 0.2331 0.0772 0.2186 +21179TIP3 H118160 4.712 6.237 21.417 -0.0962 -0.1383 0.5322 +21179TIP3 H218161 4.731 6.105 21.489 0.4802 -0.8561 -0.9071 +21180TIP3 OH218162 1.025 5.383 3.020 0.1458 0.0918 -0.2224 +21180TIP3 H118163 1.084 5.441 2.971 -0.5520 0.1161 -1.0596 +21180TIP3 H218164 0.945 5.433 3.029 0.4368 0.3052 1.4687 +21181TIP3 OH218165 0.195 5.536 2.837 -0.7661 0.1570 0.4431 +21181TIP3 H118166 0.183 5.599 2.765 -2.1038 -0.0561 0.4432 +21181TIP3 H218167 0.197 5.591 2.915 0.3106 0.3598 0.2888 +21182TIP3 OH218168 0.502 6.409 3.027 -0.1527 -0.2904 -0.0530 +21182TIP3 H118169 0.569 6.342 3.016 2.0776 1.6100 1.0397 +21182TIP3 H218170 0.495 6.450 2.940 0.1964 -0.4341 -0.1517 +21183TIP3 OH218171 8.530 0.492 0.459 -0.4556 -0.2579 0.1694 +21183TIP3 H118172 8.542 0.575 0.413 -0.8261 -0.2566 0.0720 +21183TIP3 H218173 8.518 0.516 0.551 -1.7595 -0.1028 -0.0130 +21184TIP3 OH218174 3.267 9.900 0.658 -0.2403 -0.1224 0.0365 +21184TIP3 H118175 3.316 9.979 0.683 -0.2997 0.4880 -1.6313 +21184TIP3 H218176 3.290 9.836 0.725 -1.0258 1.5944 2.0791 +21185TIP3 OH218177 0.871 5.064 22.276 0.1256 -0.2662 0.1475 +21185TIP3 H118178 0.897 5.021 22.194 -0.0503 0.2054 -0.1593 +21185TIP3 H218179 0.920 5.146 22.277 -1.1151 0.4996 -0.2992 +21186TIP3 OH218180 8.251 3.259 18.864 -0.1365 0.2059 0.5398 +21186TIP3 H118181 8.292 3.280 18.780 2.9700 -1.5930 1.4212 +21186TIP3 H218182 8.161 3.235 18.842 0.6195 -0.4142 -2.3134 +21187TIP3 OH218183 0.887 10.098 18.067 0.5104 0.3161 0.3825 +21187TIP3 H118184 0.886 10.008 18.036 -0.1371 -0.1086 1.5539 +21187TIP3 H218185 0.800 10.111 18.107 1.0771 0.9957 1.4626 +21188TIP3 OH218186 4.066 2.477 2.215 0.2562 -0.2693 0.0286 +21188TIP3 H118187 4.122 2.554 2.202 -0.6415 0.0984 -2.1864 +21188TIP3 H218188 4.116 2.405 2.177 0.8006 -0.6907 1.4832 +21189TIP3 OH218189 7.819 10.118 1.741 0.0513 0.0942 0.0176 +21189TIP3 H118190 7.878 10.158 1.804 -0.8514 2.8178 -0.7019 +21189TIP3 H218191 7.868 10.117 1.659 -0.0552 0.1139 -0.0473 +21190TIP3 OH218192 1.909 10.225 19.531 0.6130 -0.0755 -0.2510 +21190TIP3 H118193 1.959 10.237 19.450 0.1011 1.3235 -0.3926 +21190TIP3 H218194 1.836 10.169 19.505 -0.8009 2.1451 -1.3665 +21191TIP3 OH218195 2.300 0.928 0.831 -0.5432 0.2027 -0.3059 +21191TIP3 H118196 2.300 0.861 0.900 0.8004 0.1311 -0.3389 +21191TIP3 H218197 2.217 0.916 0.786 -0.5327 -1.1414 -0.0104 +21192TIP3 OH218198 10.334 4.333 0.768 0.0468 -0.2802 0.5761 +21192TIP3 H118199 10.402 4.267 0.780 2.1941 1.2560 -1.9291 +21192TIP3 H218200 10.290 4.308 0.686 -0.7750 0.0704 0.8942 +21193TIP3 OH218201 7.988 1.677 0.980 -0.3624 0.6931 -0.2126 +21193TIP3 H118202 8.066 1.630 1.011 0.3062 1.6017 -0.4850 +21193TIP3 H218203 8.000 1.767 1.012 0.2381 1.6303 -2.8318 +21194TIP3 OH218204 1.560 10.989 22.036 0.6746 0.0721 0.1641 +21194TIP3 H118205 1.535 10.977 21.945 -0.7173 -0.6245 0.6073 +21194TIP3 H218206 1.596 10.904 22.063 0.4465 0.0626 0.4459 +21195TIP3 OH218207 8.816 7.750 21.359 0.2678 -0.6731 0.6111 +21195TIP3 H118208 8.877 7.708 21.298 1.0499 2.8724 -1.3412 +21195TIP3 H218209 8.744 7.781 21.304 -1.6637 -1.7449 2.3743 +21196TIP3 OH218210 9.858 1.920 0.795 0.8522 -0.0131 0.3574 +21196TIP3 H118211 9.918 1.984 0.758 -0.8919 1.3133 -0.3292 +21196TIP3 H218212 9.808 1.887 0.720 -0.5815 0.3778 1.0928 +21197TIP3 OH218213 9.473 5.980 2.267 -0.3844 -0.1240 -0.8323 +21197TIP3 H118214 9.405 5.980 2.200 -0.5991 -0.7839 -0.6224 +21197TIP3 H218215 9.434 5.934 2.341 0.4863 -1.0311 -0.9163 +21198TIP3 OH218216 2.838 6.527 22.359 0.2298 -0.2725 -0.2508 +21198TIP3 H118217 2.922 6.499 22.323 0.6003 -0.2534 0.5853 +21198TIP3 H218218 2.786 6.447 22.362 0.2517 -0.3076 -0.6477 +21199TIP3 OH218219 2.826 0.858 19.140 -0.1492 0.4352 -0.2959 +21199TIP3 H118220 2.750 0.800 19.132 -0.9368 1.6601 -2.5638 +21199TIP3 H218221 2.885 0.829 19.070 1.8482 -0.9160 1.8249 +21200TIP3 OH218222 2.231 2.582 19.878 0.0579 0.3208 0.7960 +21200TIP3 H118223 2.257 2.490 19.881 -0.6905 0.1215 1.3601 +21200TIP3 H218224 2.313 2.629 19.861 -0.0072 -0.6351 -2.8501 +21201TIP3 OH218225 10.254 10.913 22.515 -0.2824 0.8040 -0.4006 +21201TIP3 H118226 10.232 10.898 22.423 0.0683 0.7218 -0.4722 +21201TIP3 H218227 10.348 10.897 22.521 -0.2304 1.1729 -0.1029 +21202TIP3 OH218228 4.215 4.851 20.973 -0.0281 -0.5138 -0.1348 +21202TIP3 H118229 4.182 4.797 21.045 0.1329 -1.4043 -0.7127 +21202TIP3 H218230 4.287 4.901 21.013 -2.9909 2.7681 1.6003 +21203TIP3 OH218231 2.670 10.602 2.820 -0.1662 -0.0715 -0.9094 +21203TIP3 H118232 2.682 10.564 2.907 -1.7957 -0.6198 -0.8744 +21203TIP3 H218233 2.604 10.670 2.832 0.4520 0.6532 -1.5223 +21204TIP3 OH218234 8.023 3.830 21.538 0.1055 0.3056 -0.0760 +21204TIP3 H118235 7.967 3.902 21.509 -2.4387 -1.5148 -0.0767 +21204TIP3 H218236 8.060 3.794 21.457 -1.0068 -0.1547 -0.4102 +21205TIP3 OH218237 1.900 3.224 1.828 0.3843 0.1907 0.0751 +21205TIP3 H118238 1.912 3.291 1.896 1.2932 -0.0009 0.1142 +21205TIP3 H218239 1.831 3.168 1.863 0.9365 0.0102 0.9268 +21206TIP3 OH218240 7.254 3.892 21.014 0.3453 -1.0602 -0.0723 +21206TIP3 H118241 7.289 3.805 21.032 -3.1252 -2.5153 0.4657 +21206TIP3 H218242 7.260 3.901 20.919 2.2138 -1.1166 0.0036 +21207TIP3 OH218243 3.719 8.257 1.003 -0.2319 -0.2312 -0.7055 +21207TIP3 H118244 3.753 8.288 0.919 0.0874 2.3437 0.2827 +21207TIP3 H218245 3.762 8.313 1.069 -2.1530 -0.6391 1.0016 +21208TIP3 OH218246 11.445 2.604 2.536 -0.3428 -0.4948 0.3935 +21208TIP3 H118247 11.431 2.698 2.547 0.8605 -0.4122 1.4823 +21208TIP3 H218248 11.357 2.567 2.529 -0.8016 0.8955 -2.0632 +21209TIP3 OH218249 10.144 0.537 20.904 -0.6778 -0.2419 0.1828 +21209TIP3 H118250 10.110 0.626 20.915 -0.7022 -0.1667 -0.4992 +21209TIP3 H218251 10.185 0.537 20.818 -2.0955 -1.3435 -0.5245 +21210TIP3 OH218252 5.007 9.308 19.884 -0.2216 -0.1119 -0.3046 +21210TIP3 H118253 4.971 9.297 19.972 -0.8929 -1.9503 -0.7450 +21210TIP3 H218254 4.984 9.397 19.859 0.0661 0.4723 1.4078 +21211TIP3 OH218255 5.389 0.562 20.177 0.2132 -0.0866 0.8095 +21211TIP3 H118256 5.462 0.502 20.190 0.3814 0.2547 1.5034 +21211TIP3 H218257 5.318 0.508 20.143 0.7918 -0.4164 0.1016 +21212TIP3 OH218258 2.493 1.657 20.915 0.1425 -0.5499 -0.3158 +21212TIP3 H118259 2.436 1.719 20.960 -0.7521 -0.9656 -0.8399 +21212TIP3 H218260 2.525 1.599 20.984 -2.2135 -1.9712 -0.3227 +21213TIP3 OH218261 2.917 7.064 19.034 -0.2814 -0.0334 -0.5324 +21213TIP3 H118262 2.824 7.046 19.021 -1.4846 4.0023 0.9785 +21213TIP3 H218263 2.926 7.158 19.018 3.9736 -0.5027 -2.3155 +21214TIP3 OH218264 11.581 4.411 3.463 0.3614 0.5927 -0.1218 +21214TIP3 H118265 11.646 4.442 3.526 -1.0783 1.0473 1.2011 +21214TIP3 H218266 11.496 4.431 3.503 -0.6212 0.1684 -1.8558 +21215TIP3 OH218267 4.604 1.980 1.397 0.0296 -0.2158 0.0453 +21215TIP3 H118268 4.625 1.952 1.308 0.5953 -1.8472 0.6534 +21215TIP3 H218269 4.688 1.985 1.442 -0.2228 0.8698 0.4460 +21216TIP3 OH218270 10.798 10.128 21.643 0.3402 0.1779 -0.5350 +21216TIP3 H118271 10.748 10.136 21.725 0.5440 -0.3857 -0.3475 +21216TIP3 H218272 10.848 10.209 21.638 1.1015 -0.2085 0.4291 +21217TIP3 OH218273 7.033 7.881 1.867 0.5661 -0.4613 -0.0646 +21217TIP3 H118274 7.055 7.923 1.783 -1.8286 -0.7209 -0.8815 +21217TIP3 H218275 6.970 7.941 1.908 0.9123 -0.8590 1.0847 +21218TIP3 OH218276 4.445 5.157 20.253 0.5841 0.2385 -0.4804 +21218TIP3 H118277 4.395 5.094 20.306 0.4379 0.8141 0.0757 +21218TIP3 H218278 4.414 5.143 20.163 1.1301 -1.0372 -0.4945 +21219TIP3 OH218279 7.856 2.097 20.153 0.5328 0.8367 -0.0967 +21219TIP3 H118280 7.920 2.027 20.168 -0.4851 -0.0578 0.2260 +21219TIP3 H218281 7.891 2.172 20.201 1.4995 0.4643 -0.1992 +21220TIP3 OH218282 3.625 3.689 19.860 0.0936 0.0332 -0.2872 +21220TIP3 H118283 3.637 3.615 19.799 0.2137 0.7057 -1.0961 +21220TIP3 H218284 3.713 3.713 19.886 -0.0087 -1.6328 1.9037 +21221TIP3 OH218285 11.366 5.129 19.865 -0.1831 0.5206 -0.6289 +21221TIP3 H118286 11.337 5.207 19.912 -2.0849 -1.0758 0.9931 +21221TIP3 H218287 11.391 5.162 19.778 -2.8335 2.7082 -0.6975 +21222TIP3 OH218288 10.649 3.323 2.333 0.1615 0.1236 -0.5385 +21222TIP3 H118289 10.707 3.256 2.367 1.6054 0.4153 -2.2944 +21222TIP3 H218290 10.681 3.405 2.371 1.2480 0.3399 -1.8254 +21223TIP3 OH218291 3.743 6.608 22.416 0.2947 -0.5873 -0.2146 +21223TIP3 H118292 3.831 6.644 22.400 0.9288 -1.9277 0.1018 +21223TIP3 H218293 3.759 6.531 22.472 -1.2175 -0.0524 1.0125 +21224TIP3 OH218294 0.510 2.780 2.413 -0.1736 0.5715 0.2828 +21224TIP3 H118295 0.484 2.740 2.329 -1.9015 1.8625 0.1445 +21224TIP3 H218296 0.555 2.861 2.388 0.1211 0.5127 0.6102 +21225TIP3 OH218297 3.587 7.544 22.456 -0.3670 -0.6729 0.5363 +21225TIP3 H118298 3.522 7.514 22.393 1.1946 1.6660 -2.4733 +21225TIP3 H218299 3.541 7.609 22.509 -0.9124 -0.2131 -0.4695 +21226TIP3 OH218300 11.376 8.949 2.281 -0.0210 0.0418 0.5830 +21226TIP3 H118301 11.356 8.904 2.364 -1.4766 -0.6556 -0.1102 +21226TIP3 H218302 11.384 9.041 2.306 -0.7430 -0.1089 1.4764 +21227TIP3 OH218303 3.807 0.297 1.109 -0.4479 0.5433 -0.1010 +21227TIP3 H118304 3.899 0.324 1.100 0.1603 -0.9010 1.4381 +21227TIP3 H218305 3.809 0.222 1.168 -2.4746 -0.5170 -1.2797 +21228TIP3 OH218306 2.486 1.493 20.693 0.4729 -0.2075 0.2465 +21228TIP3 H118307 2.401 1.515 20.655 0.8044 -0.9855 -0.9768 +21228TIP3 H218308 2.492 1.549 20.771 -0.5458 0.8644 -0.4081 +21229TIP3 OH218309 1.191 6.004 1.580 -0.3213 -0.6258 -0.0215 +21229TIP3 H118310 1.129 6.016 1.652 0.6352 -0.0180 0.7142 +21229TIP3 H218311 1.228 6.091 1.565 0.8029 -1.0921 -0.0360 +21230TIP3 OH218312 6.864 7.024 1.456 -0.3149 -0.4261 -0.0265 +21230TIP3 H118313 6.946 7.072 1.447 0.2020 -1.0182 1.2262 +21230TIP3 H218314 6.835 7.009 1.366 -0.6862 2.4637 -0.4983 +21231TIP3 OH218315 3.003 4.619 22.279 0.5171 -0.1121 -0.0933 +21231TIP3 H118316 3.004 4.593 22.187 -1.3119 -0.0848 -0.1622 +21231TIP3 H218317 3.095 4.622 22.304 1.0772 0.2131 -2.0122 +21232TIP3 OH218318 11.240 11.256 2.050 0.1732 0.1112 -0.3216 +21232TIP3 H118319 11.229 11.218 2.138 -1.1710 -0.6359 -0.7873 +21232TIP3 H218320 11.288 11.337 2.066 1.8738 -1.0479 0.8635 +21233TIP3 OH218321 3.258 9.277 2.100 -0.8894 0.1414 0.0187 +21233TIP3 H118322 3.305 9.354 2.067 -1.3433 -0.4580 -2.1323 +21233TIP3 H218323 3.239 9.299 2.191 -0.2399 2.2058 -0.2855 +21234TIP3 OH218324 11.134 10.418 1.633 0.5332 -0.9453 0.3126 +21234TIP3 H118325 11.048 10.458 1.629 0.8848 -0.2652 -1.7438 +21234TIP3 H218326 11.135 10.354 1.561 2.1298 -0.0097 -0.5778 +21235TIP3 OH218327 2.647 3.229 0.739 0.0982 0.5912 -0.0830 +21235TIP3 H118328 2.652 3.325 0.729 1.1550 0.5946 0.3377 +21235TIP3 H218329 2.648 3.196 0.649 0.5747 0.9568 -0.2203 +21236TIP3 OH218330 10.480 10.378 19.172 -0.1028 -0.2083 0.1716 +21236TIP3 H118331 10.532 10.302 19.197 -0.0105 0.1007 0.9286 +21236TIP3 H218332 10.411 10.342 19.116 0.0465 -0.8238 0.3762 +21237TIP3 OH218333 9.038 10.404 3.078 0.0738 -0.2314 0.1351 +21237TIP3 H118334 9.081 10.481 3.041 -2.7390 1.0697 -0.7108 +21237TIP3 H218335 9.012 10.352 3.003 0.7861 -1.3840 0.6579 +21238TIP3 OH218336 8.399 5.498 0.158 -1.0199 0.1076 -0.1101 +21238TIP3 H118337 8.323 5.480 0.103 -1.9612 0.8249 0.8873 +21238TIP3 H218338 8.362 5.516 0.245 0.3559 -0.3211 0.6056 +21239TIP3 OH218339 2.236 3.875 3.723 0.3279 0.0882 0.2035 +21239TIP3 H118340 2.174 3.833 3.663 0.2082 1.1102 -0.4127 +21239TIP3 H218341 2.322 3.842 3.696 0.0568 -1.9628 1.5712 +21240TIP3 OH218342 5.759 6.363 1.668 0.0016 -0.1232 -0.2174 +21240TIP3 H118343 5.743 6.269 1.663 1.4028 -0.3618 -0.8489 +21240TIP3 H218344 5.820 6.381 1.596 -0.0180 1.2106 0.0714 +21241TIP3 OH218345 4.434 6.593 3.376 0.0167 0.0253 -0.0211 +21241TIP3 H118346 4.385 6.543 3.311 1.3979 -1.1396 -0.2121 +21241TIP3 H218347 4.416 6.549 3.459 -0.2377 0.3587 0.1039 +21242TIP3 OH218348 11.152 10.609 21.394 0.4067 -0.2722 -0.0592 +21242TIP3 H118349 11.115 10.540 21.339 -1.0683 0.9328 -0.6623 +21242TIP3 H218350 11.113 10.595 21.481 0.2453 -0.3175 -0.1392 +21243TIP3 OH218351 1.028 7.066 19.487 0.1596 -0.0386 0.2280 +21243TIP3 H118352 1.122 7.080 19.476 0.0357 -1.0762 -3.0409 +21243TIP3 H218353 0.994 7.151 19.516 1.9601 0.5502 0.7160 +21244TIP3 OH218354 5.444 6.407 22.313 0.2504 0.6499 0.4352 +21244TIP3 H118355 5.394 6.392 22.393 -1.0761 -0.9303 -0.6367 +21244TIP3 H218356 5.527 6.444 22.343 -0.4250 0.6143 2.4796 +21245TIP3 OH218357 9.120 7.120 1.207 0.0763 -0.2245 0.0703 +21245TIP3 H118358 9.130 7.171 1.287 0.7452 1.0721 -0.7931 +21245TIP3 H218359 9.197 7.142 1.155 -0.7429 -0.3672 -1.2660 +21246TIP3 OH218360 3.340 6.055 2.553 0.0049 -0.8187 0.4204 +21246TIP3 H118361 3.367 6.048 2.461 0.4784 1.0794 0.3625 +21246TIP3 H218362 3.249 6.024 2.554 -0.8285 1.3426 -1.1784 +21247TIP3 OH218363 1.155 2.390 22.093 0.0250 -0.1608 0.3216 +21247TIP3 H118364 1.221 2.389 22.163 -0.8081 -2.2679 1.1387 +21247TIP3 H218365 1.079 2.432 22.133 -0.0799 -0.3403 0.3099 +21248TIP3 OH218366 0.950 4.539 1.172 0.2546 0.2388 0.4962 +21248TIP3 H118367 0.855 4.530 1.175 0.1896 0.2822 -0.7662 +21248TIP3 H218368 0.982 4.453 1.147 0.5383 0.2654 0.7626 +21249TIP3 OH218369 0.619 0.986 19.973 -0.3702 0.1319 -0.3238 +21249TIP3 H118370 0.669 0.949 19.900 0.1471 0.7385 -0.2858 +21249TIP3 H218371 0.685 1.011 20.037 -0.8868 -1.9214 1.1213 +21250TIP3 OH218372 4.228 2.302 1.831 0.6380 -0.0788 -0.2712 +21250TIP3 H118373 4.209 2.287 1.923 1.2447 -0.9438 -0.2725 +21250TIP3 H218374 4.282 2.381 1.831 0.1648 0.2503 0.0562 +21251TIP3 OH218375 5.451 4.632 3.056 0.2629 -0.0898 -0.5714 +21251TIP3 H118376 5.364 4.645 3.018 0.4827 -0.8496 -1.3756 +21251TIP3 H218377 5.510 4.629 2.980 1.1593 1.5741 0.0162 +21252TIP3 OH218378 9.039 7.505 1.240 -0.5087 -0.5776 0.3950 +21252TIP3 H118379 9.031 7.463 1.154 2.6187 -2.0100 0.6755 +21252TIP3 H218380 8.949 7.511 1.272 -1.5197 -2.6714 -1.7516 +21253TIP3 OH218381 7.880 9.086 0.490 -0.3076 -0.0039 0.3081 +21253TIP3 H118382 7.837 9.150 0.546 -1.1884 -1.9040 1.9532 +21253TIP3 H218383 7.812 9.019 0.475 0.4320 -0.3703 -1.6755 +21254TIP3 OH218384 10.159 5.169 1.673 0.4550 -0.3708 -0.0278 +21254TIP3 H118385 10.180 5.253 1.632 0.2357 0.0877 0.7803 +21254TIP3 H218386 10.106 5.192 1.749 1.6743 -1.1207 1.0945 +21255TIP3 OH218387 10.195 11.553 0.273 0.3264 -0.4223 -0.7106 +21255TIP3 H118388 10.225 11.556 0.364 -0.2047 -1.5164 -0.4836 +21255TIP3 H218389 10.275 11.558 0.221 0.6546 -0.0495 -0.1760 +21256TIP3 OH218390 6.330 6.915 21.338 0.8845 -0.4050 -0.1873 +21256TIP3 H118391 6.366 6.928 21.425 0.3722 0.7261 -0.1203 +21256TIP3 H218392 6.378 6.976 21.282 -0.1560 0.3573 -0.2909 +21257TIP3 OH218393 2.846 3.570 21.167 0.0155 0.6571 -0.1873 +21257TIP3 H118394 2.865 3.649 21.116 1.3266 -0.0973 -0.9309 +21257TIP3 H218395 2.868 3.498 21.108 3.1087 -0.2983 1.8582 +21258TIP3 OH218396 3.974 5.214 3.191 0.0446 0.2413 0.0427 +21258TIP3 H118397 4.017 5.198 3.107 0.6197 -1.0112 0.5613 +21258TIP3 H218398 3.927 5.133 3.211 -0.5012 0.7058 0.6917 +21259TIP3 OH218399 7.123 4.489 21.711 0.1446 -0.5731 -0.5228 +21259TIP3 H118400 7.192 4.439 21.756 0.8143 0.3012 -0.5495 +21259TIP3 H218401 7.061 4.422 21.681 2.3819 -1.7613 -2.9808 +21260TIP3 OH218402 7.599 0.116 0.380 0.4315 0.8322 0.4961 +21260TIP3 H118403 7.567 0.112 0.470 -0.6126 -0.2532 0.1102 +21260TIP3 H218404 7.535 0.066 0.330 1.7238 0.2533 -0.6413 +21261TIP3 OH218405 7.554 4.485 22.517 -0.0532 0.4043 0.3947 +21261TIP3 H118406 7.592 4.412 22.468 1.7949 0.8065 1.1353 +21261TIP3 H218407 7.513 4.540 22.449 2.3739 0.9133 -0.7802 +21262TIP3 OH218408 10.323 8.109 0.648 0.1123 -0.2598 -0.1320 +21262TIP3 H118409 10.244 8.133 0.600 -0.0420 -3.1302 -1.5767 +21262TIP3 H218410 10.308 8.140 0.737 -2.1832 0.2082 -0.6229 +21263TIP3 OH218411 4.109 10.313 20.813 -0.0179 -0.0775 -0.1416 +21263TIP3 H118412 4.115 10.334 20.906 -0.6256 -0.2510 -0.0617 +21263TIP3 H218413 4.183 10.358 20.774 0.8274 -0.8034 0.5717 +21264TIP3 OH218414 3.113 0.310 20.105 -0.0945 -0.5664 0.8588 +21264TIP3 H118415 3.067 0.327 20.188 1.4417 -0.1356 1.6543 +21264TIP3 H218416 3.189 0.368 20.107 0.7701 -1.6093 -0.1795 +21265TIP3 OH218417 1.666 9.017 2.343 -0.1089 -0.4760 -0.0233 +21265TIP3 H118418 1.722 8.963 2.287 1.9394 0.7256 0.7606 +21265TIP3 H218419 1.586 8.965 2.353 1.5483 -3.1606 0.2997 +21266TIP3 OH218420 8.712 8.392 19.263 0.2196 0.1698 -0.6374 +21266TIP3 H118421 8.655 8.316 19.248 1.6868 -0.9335 -0.8038 +21266TIP3 H218422 8.704 8.443 19.182 -1.4447 0.7009 -0.1939 +21267TIP3 OH218423 9.976 5.887 0.318 0.0121 0.2364 0.1566 +21267TIP3 H118424 9.924 5.967 0.324 1.7709 1.4947 -0.4679 +21267TIP3 H218425 10.031 5.900 0.240 0.1562 -1.7004 -0.1073 +21268TIP3 OH218426 9.625 4.390 0.439 -0.0164 0.1180 0.3002 +21268TIP3 H118427 9.690 4.380 0.509 -1.1249 -1.5800 1.1573 +21268TIP3 H218428 9.605 4.484 0.438 1.8389 0.5491 0.5505 +21269TIP3 OH218429 6.003 7.760 3.051 0.2999 0.0381 0.2390 +21269TIP3 H118430 6.052 7.778 3.131 0.7593 0.8205 -0.2000 +21269TIP3 H218431 5.956 7.679 3.069 1.0753 -0.2593 0.9879 +21270TIP3 OH218432 9.703 7.275 21.641 0.0947 -0.6825 -0.2336 +21270TIP3 H118433 9.785 7.300 21.684 0.1722 0.3632 -0.9687 +21270TIP3 H218434 9.709 7.180 21.633 0.9500 -0.6837 0.2789 +21271TIP3 OH218435 2.242 5.134 2.757 -0.1387 -0.0252 -0.0627 +21271TIP3 H118436 2.202 5.047 2.766 0.1642 -0.3597 -1.6057 +21271TIP3 H218437 2.172 5.189 2.723 0.6789 -0.7357 -3.2909 +21272TIP3 OH218438 10.374 11.381 2.815 0.2218 0.8325 0.2671 +21272TIP3 H118439 10.317 11.314 2.851 -0.6214 1.1049 -0.5312 +21272TIP3 H218440 10.446 11.332 2.775 0.2432 0.4611 0.7518 +21273TIP3 OH218441 9.523 10.232 3.230 0.5030 -0.3307 -0.0312 +21273TIP3 H118442 9.579 10.164 3.268 0.9188 -1.5397 -2.5945 +21273TIP3 H218443 9.514 10.297 3.299 3.3082 -1.1175 1.2157 +21274TIP3 OH218444 7.465 5.199 21.761 0.1376 0.0780 0.3671 +21274TIP3 H118445 7.507 5.197 21.847 -0.6631 -0.5785 0.7533 +21274TIP3 H218446 7.523 5.148 21.704 -1.0738 -2.5645 1.3582 +21275TIP3 OH218447 2.532 8.320 19.857 0.1752 0.0949 0.0129 +21275TIP3 H118448 2.508 8.407 19.889 -1.3542 0.1501 -1.1874 +21275TIP3 H218449 2.612 8.298 19.905 0.0599 1.7518 1.0314 +21276TIP3 OH218450 11.050 7.186 20.836 -0.0897 -0.1599 -0.1942 +21276TIP3 H118451 10.994 7.123 20.791 1.5484 -1.1607 -0.9208 +21276TIP3 H218452 11.046 7.265 20.782 -2.4677 0.5868 0.9275 +21277TIP3 OH218453 0.317 3.908 18.964 0.1648 0.3342 -0.2140 +21277TIP3 H118454 0.290 3.987 19.010 -0.5695 0.3006 -0.5804 +21277TIP3 H218455 0.284 3.836 19.018 3.2200 0.1513 1.6562 +21278TIP3 OH218456 2.965 4.564 3.129 0.1856 -1.0315 -0.1963 +21278TIP3 H118457 2.871 4.566 3.143 0.4671 -0.8671 1.9550 +21278TIP3 H218458 2.976 4.514 3.048 -1.8647 1.3553 -2.1072 +21279TIP3 OH218459 1.490 7.919 19.244 1.2237 0.7231 0.0438 +21279TIP3 H118460 1.535 7.859 19.184 -0.3237 0.0195 -0.4750 +21279TIP3 H218461 1.438 7.975 19.188 1.9474 1.9830 0.5913 +21280TIP3 OH218462 10.720 3.837 2.646 -0.4229 -0.3592 -0.3234 +21280TIP3 H118463 10.683 3.896 2.580 2.5379 0.9667 -0.9321 +21280TIP3 H218464 10.814 3.842 2.634 0.2464 -0.7585 3.4359 +21281TIP3 OH218465 1.795 4.746 1.056 0.3696 -0.2627 0.3005 +21281TIP3 H118466 1.885 4.730 1.030 0.5278 -0.3491 0.8960 +21281TIP3 H218467 1.760 4.804 0.988 0.7275 -0.6091 -0.1829 +21282TIP3 OH218468 3.449 7.882 19.630 -0.1737 -0.1794 -0.3962 +21282TIP3 H118469 3.470 7.842 19.715 -2.2098 -0.5021 0.0143 +21282TIP3 H218470 3.527 7.931 19.606 0.7687 -0.8146 1.2465 +21283TIP3 OH218471 10.212 1.768 1.619 0.1525 0.4438 -0.0978 +21283TIP3 H118472 10.178 1.731 1.537 0.5546 -0.6762 0.2217 +21283TIP3 H218473 10.231 1.691 1.673 4.7646 0.7613 -0.8679 +21284TIP3 OH218474 11.438 6.571 21.109 0.0820 -0.3096 -0.3940 +21284TIP3 H118475 11.441 6.607 21.197 -1.6562 -1.0635 0.0204 +21284TIP3 H218476 11.477 6.483 21.117 0.5370 -0.1255 -0.5344 +21285TIP3 OH218477 7.446 4.048 19.863 0.2041 0.0201 0.4511 +21285TIP3 H118478 7.404 4.123 19.905 -0.6048 -0.2870 0.2125 +21285TIP3 H218479 7.374 3.987 19.847 0.4922 0.0947 -1.3101 +21286TIP3 OH218480 1.667 5.099 21.176 0.5575 0.6941 0.1844 +21286TIP3 H118481 1.589 5.145 21.144 0.5364 0.3754 -0.2323 +21286TIP3 H218482 1.654 5.092 21.270 -0.8904 -1.1381 -0.0966 +21287TIP3 OH218483 10.926 8.272 21.957 -0.2348 0.9224 0.1009 +21287TIP3 H118484 10.894 8.345 22.009 1.5859 1.5335 0.4578 +21287TIP3 H218485 11.021 8.287 21.950 -0.0396 -0.5633 -1.1522 +21288TIP3 OH218486 9.182 5.194 18.718 -0.0009 0.1804 -0.9332 +21288TIP3 H118487 9.101 5.241 18.700 -0.9054 -1.4325 -1.3093 +21288TIP3 H218488 9.251 5.246 18.676 -0.8627 1.4295 -0.8434 +21289TIP3 OH218489 6.462 1.272 20.519 -0.7579 -0.0824 -0.1228 +21289TIP3 H118490 6.398 1.272 20.591 0.8801 -0.9117 1.4458 +21289TIP3 H218491 6.525 1.205 20.545 1.9455 2.1637 -0.4599 +21290TIP3 OH218492 1.577 9.783 21.334 -0.1932 0.3997 0.0559 +21290TIP3 H118493 1.511 9.851 21.349 -0.0529 0.1890 1.8886 +21290TIP3 H218494 1.527 9.702 21.323 -0.2826 0.3669 0.6626 +21291TIP3 OH218495 0.797 1.085 1.870 0.4099 0.1359 -0.1463 +21291TIP3 H118496 0.735 1.076 1.798 0.8267 0.7635 -0.5970 +21291TIP3 H218497 0.849 1.005 1.868 0.7509 0.3719 -0.8716 +21292TIP3 OH218498 3.751 3.654 21.949 -0.5408 -0.1556 -0.0884 +21292TIP3 H118499 3.741 3.738 21.995 0.1813 -0.7284 1.1627 +21292TIP3 H218500 3.661 3.626 21.931 -0.7822 1.3090 -1.3656 +21293TIP3 OH218501 7.936 11.546 20.058 -0.0250 0.0322 -0.1059 +21293TIP3 H118502 8.023 11.507 20.051 0.6308 1.2617 0.7368 +21293TIP3 H218503 7.925 11.594 19.975 0.2902 0.2355 -0.0315 +21294TIP3 OH218504 9.446 0.888 22.119 0.1577 -0.2010 -0.1801 +21294TIP3 H118505 9.387 0.943 22.171 1.2381 0.5297 0.3264 +21294TIP3 H218506 9.417 0.799 22.136 -0.0630 0.0743 1.0137 +21295TIP3 OH218507 9.085 11.192 20.104 0.1513 -0.0923 0.4000 +21295TIP3 H118508 9.059 11.284 20.092 -1.4734 -0.5655 0.0002 +21295TIP3 H218509 9.121 11.189 20.192 -1.5924 0.5945 1.1946 +21296TIP3 OH218510 1.070 4.459 21.674 0.0855 0.3911 0.2157 +21296TIP3 H118511 1.092 4.496 21.589 -1.2912 -0.3751 -0.5216 +21296TIP3 H218512 1.083 4.365 21.664 0.1644 0.3151 0.9382 +21297TIP3 OH218513 3.172 2.047 2.875 -0.2635 -0.1246 -0.1197 +21297TIP3 H118514 3.172 2.002 2.960 0.9226 0.7157 0.3531 +21297TIP3 H218515 3.263 2.044 2.846 -0.5440 0.1596 -1.0649 +21298TIP3 OH218516 4.474 8.323 21.080 -0.0132 0.0675 -0.5135 +21298TIP3 H118517 4.557 8.358 21.049 0.3266 -0.8040 -0.6072 +21298TIP3 H218518 4.449 8.258 21.014 0.5549 -1.5791 0.8231 +21299TIP3 OH218519 5.943 0.407 2.373 0.6324 0.2736 0.5912 +21299TIP3 H118520 5.858 0.450 2.372 0.3848 -0.2043 0.0535 +21299TIP3 H218521 5.975 0.419 2.462 0.4018 1.2210 0.5628 +21300TIP3 OH218522 3.107 11.287 22.065 -0.5410 -0.2483 -0.1916 +21300TIP3 H118523 3.117 11.278 22.160 0.6385 0.6777 -0.1940 +21300TIP3 H218524 3.030 11.235 22.044 -2.6936 1.8750 1.6862 +21301TIP3 OH218525 8.173 3.610 21.611 0.1306 -0.0304 0.1485 +21301TIP3 H118526 8.122 3.690 21.598 0.2486 0.0386 0.1223 +21301TIP3 H218527 8.115 3.540 21.579 -0.2479 -0.0287 0.8099 +21302TIP3 OH218528 3.819 2.487 2.112 0.6472 -0.5799 0.9375 +21302TIP3 H118529 3.906 2.478 2.152 0.7217 -3.2303 0.3329 +21302TIP3 H218530 3.827 2.444 2.027 -1.1746 -0.5788 0.7259 +21303TIP3 OH218531 9.777 5.573 19.918 -0.0187 -0.0318 0.1700 +21303TIP3 H118532 9.819 5.648 19.961 1.2303 -1.6607 1.9716 +21303TIP3 H218533 9.831 5.556 19.841 -0.0802 0.6694 -0.0342 +21304TIP3 OH218534 10.587 5.170 2.244 -0.6033 -0.5122 -0.7177 +21304TIP3 H118535 10.664 5.125 2.278 -0.9446 0.2218 1.1171 +21304TIP3 H218536 10.616 5.205 2.160 1.7874 1.4696 0.7798 +21305TIP3 OH218537 6.926 0.250 2.221 0.3176 -0.1656 -0.0108 +21305TIP3 H118538 6.903 0.211 2.137 0.9677 -1.9600 0.5908 +21305TIP3 H218539 7.005 0.203 2.248 -1.0834 -1.2196 2.6100 +21306TIP3 OH218540 3.099 1.913 0.183 0.1375 0.2012 0.6803 +21306TIP3 H118541 3.055 1.829 0.167 1.8780 -1.0603 2.0937 +21306TIP3 H218542 3.191 1.895 0.163 0.2059 2.5703 -1.6039 +21307TIP3 OH218543 4.302 11.088 2.291 0.1372 -0.7588 -0.2343 +21307TIP3 H118544 4.289 11.181 2.272 2.5063 -0.2419 0.3675 +21307TIP3 H218545 4.267 11.043 2.214 -0.7934 0.6297 -0.6619 +21308TIP3 OH218546 5.064 5.130 2.317 -0.0312 0.0211 0.0254 +21308TIP3 H118547 4.998 5.193 2.289 1.6824 1.5855 -0.7105 +21308TIP3 H218548 5.043 5.111 2.408 -0.1560 2.3076 0.5191 +21309TIP3 OH218549 7.195 3.651 20.512 -0.2942 -0.5107 0.0718 +21309TIP3 H118550 7.196 3.746 20.506 -0.5766 -0.3040 2.2936 +21309TIP3 H218551 7.281 3.624 20.480 -0.5690 0.3822 -1.4972 +21310TIP3 OH218552 3.431 6.402 2.144 -0.1039 0.1625 0.0636 +21310TIP3 H118553 3.375 6.349 2.088 0.4291 -0.3216 -0.0209 +21310TIP3 H218554 3.517 6.360 2.138 -0.0558 0.0496 1.3076 +21311TIP3 OH218555 3.088 9.022 3.424 -0.6987 0.3106 -0.0147 +21311TIP3 H118556 3.094 9.009 3.519 -0.7161 -1.7400 -0.2446 +21311TIP3 H218557 3.167 8.981 3.389 -1.0599 0.3806 -0.9352 +21312TIP3 OH218558 3.287 3.523 20.712 -0.4153 0.6687 -0.4893 +21312TIP3 H118559 3.196 3.547 20.693 -1.0473 -0.4043 1.0637 +21312TIP3 H218560 3.293 3.431 20.687 -0.5081 0.0075 1.7597 +21313TIP3 OH218561 8.492 10.926 19.397 0.2163 0.0393 -0.0577 +21313TIP3 H118562 8.444 10.903 19.318 -1.1454 0.0233 0.7391 +21313TIP3 H218563 8.434 10.986 19.444 1.1064 0.2580 0.7958 +21314TIP3 OH218564 11.132 9.103 22.187 0.8830 -0.1215 -0.4471 +21314TIP3 H118565 11.218 9.146 22.190 0.0770 1.6322 -0.9686 +21314TIP3 H218566 11.129 9.049 22.265 1.4212 1.9055 1.0510 +21315TIP3 OH218567 2.846 5.967 1.060 -0.6028 0.1770 -0.2260 +21315TIP3 H118568 2.788 5.959 0.984 0.8717 -1.2301 -1.2772 +21315TIP3 H218569 2.801 5.920 1.129 -1.0166 -0.3345 -0.8328 +21316TIP3 OH218570 6.221 6.712 1.364 0.2751 -0.3552 -0.0004 +21316TIP3 H118571 6.305 6.743 1.397 1.4190 -2.5490 -0.6699 +21316TIP3 H218572 6.225 6.728 1.270 -0.3325 0.0713 0.0376 +21317TIP3 OH218573 7.909 10.756 20.658 -0.5706 -0.6989 -0.2219 +21317TIP3 H118574 7.821 10.720 20.645 0.0324 -2.7566 0.9948 +21317TIP3 H218575 7.943 10.769 20.569 -2.5590 1.5140 -0.7622 +21318TIP3 OH218576 3.797 4.323 1.483 -0.3406 0.0405 0.8698 +21318TIP3 H118577 3.728 4.287 1.427 -0.8408 1.2582 0.6602 +21318TIP3 H218578 3.756 4.330 1.569 0.0682 -0.7791 1.1395 +21319TIP3 OH218579 9.204 2.125 4.040 -0.0716 0.4538 -0.2653 +21319TIP3 H118580 9.138 2.056 4.046 0.3413 0.1279 1.0294 +21319TIP3 H218581 9.180 2.186 4.110 -0.5893 1.7798 -1.5712 +21320TIP3 OH218582 8.911 1.027 2.561 0.4684 0.0108 -0.7002 +21320TIP3 H118583 8.831 0.982 2.588 0.1294 0.9998 0.0075 +21320TIP3 H218584 8.938 1.077 2.638 0.4002 1.5991 -1.6495 +21321TIP3 OH218585 1.962 2.347 21.295 -0.1804 -0.3906 -0.2732 +21321TIP3 H118586 2.046 2.345 21.341 0.0704 -0.8320 -0.7389 +21321TIP3 H218587 1.933 2.256 21.293 -0.4292 -0.3083 -0.5545 +21322TIP3 OH218588 7.344 8.814 22.490 -0.4079 0.3631 0.1497 +21322TIP3 H118589 7.351 8.811 22.394 -4.5542 -0.9291 -0.3358 +21322TIP3 H218590 7.367 8.904 22.513 0.9916 0.6210 -1.9770 +21323TIP3 OH218591 9.973 2.637 0.882 -0.0985 0.3898 -0.5997 +21323TIP3 H118592 9.972 2.695 0.806 -0.5817 -0.2981 -1.1314 +21323TIP3 H218593 10.046 2.578 0.865 0.7054 1.1369 0.1797 +21324TIP3 OH218594 1.858 10.180 0.470 0.1268 0.3676 -0.7349 +21324TIP3 H118595 1.930 10.140 0.520 0.0963 1.4312 0.1910 +21324TIP3 H218596 1.899 10.209 0.389 -0.0073 -2.2234 -1.8498 +21325TIP3 OH218597 11.419 3.077 20.649 -0.6619 -0.3176 -0.2812 +21325TIP3 H118598 11.342 3.110 20.603 -1.1413 -1.6621 -0.4863 +21325TIP3 H218599 11.411 2.981 20.644 -1.0178 -0.5850 3.0359 +21326TIP3 OH218600 5.067 1.173 1.837 -0.0865 -0.0387 -0.2970 +21326TIP3 H118601 5.107 1.107 1.780 0.9220 -1.4913 1.9240 +21326TIP3 H218602 5.117 1.253 1.819 1.4452 -0.9236 -0.1757 +21327TIP3 OH218603 4.588 0.481 22.017 -0.1530 -0.7191 -0.0962 +21327TIP3 H118604 4.652 0.536 21.971 1.0948 -0.9516 1.2741 +21327TIP3 H218605 4.636 0.446 22.092 -1.4771 -2.1460 0.1403 +21328TIP3 OH218606 1.996 4.963 1.700 0.4952 0.3436 -0.3236 +21328TIP3 H118607 2.006 4.915 1.617 2.3312 0.2606 -0.0925 +21328TIP3 H218608 1.943 5.039 1.677 -1.8358 -1.3414 -0.8649 +21329TIP3 OH218609 9.992 11.518 21.316 0.3286 0.6996 -0.2533 +21329TIP3 H118610 9.973 11.473 21.233 0.5429 -1.4838 0.8262 +21329TIP3 H218611 9.926 11.486 21.377 1.1313 1.0701 0.8437 +21330TIP3 OH218612 9.343 1.973 20.364 -0.2984 0.4393 0.3080 +21330TIP3 H118613 9.330 1.906 20.432 -1.7598 0.5973 0.2028 +21330TIP3 H218614 9.437 1.970 20.347 0.1286 0.3792 2.3303 +21331TIP3 OH218615 8.356 2.909 1.108 0.0955 0.1379 -0.0469 +21331TIP3 H118616 8.264 2.918 1.084 -0.3030 -1.1529 0.8824 +21331TIP3 H218617 8.374 2.815 1.101 1.3981 0.3940 -0.3895 +21332TIP3 OH218618 0.505 11.372 3.578 0.9193 -0.2588 0.3822 +21332TIP3 H118619 0.539 11.450 3.622 0.4194 -0.2433 0.7462 +21332TIP3 H218620 0.459 11.405 3.500 0.2286 -0.1419 0.8339 +21333TIP3 OH218621 9.651 7.176 19.600 0.3812 0.1684 -0.4868 +21333TIP3 H118622 9.649 7.121 19.522 0.2869 -1.9242 0.9118 +21333TIP3 H218623 9.569 7.226 19.597 -1.3705 -2.4797 -0.0180 +21334TIP3 OH218624 9.477 8.285 21.261 -0.0084 -0.5592 0.2326 +21334TIP3 H118625 9.454 8.282 21.169 0.1859 -0.8525 0.1924 +21334TIP3 H218626 9.540 8.214 21.273 1.7954 0.9224 0.0893 +21335TIP3 OH218627 5.347 5.112 3.109 -0.0612 -0.0500 -0.5450 +21335TIP3 H118628 5.400 5.037 3.138 0.1934 0.7377 1.0952 +21335TIP3 H218629 5.267 5.072 3.074 1.5216 -1.2710 -3.1140 +21336TIP3 OH218630 10.629 2.556 2.224 -0.2998 0.2508 -0.0863 +21336TIP3 H118631 10.700 2.494 2.210 0.3839 1.1728 -0.8378 +21336TIP3 H218632 10.606 2.547 2.316 -0.9038 -1.8216 -0.3885 +21337TIP3 OH218633 7.715 4.926 1.288 0.0092 -0.2206 -0.5385 +21337TIP3 H118634 7.791 4.947 1.343 1.2324 0.7818 -2.5192 +21337TIP3 H218635 7.750 4.865 1.222 -0.9564 0.0870 -1.3524 +21338TIP3 OH218636 9.896 5.622 3.790 0.0746 0.4201 0.0251 +21338TIP3 H118637 9.939 5.671 3.860 0.9521 -0.6076 0.2268 +21338TIP3 H218638 9.949 5.544 3.779 -0.6561 0.0524 -1.0729 +21339TIP3 OH218639 6.397 10.533 1.380 -0.1557 0.1337 -0.0860 +21339TIP3 H118640 6.364 10.552 1.468 -1.0856 1.7999 -0.7591 +21339TIP3 H218641 6.423 10.618 1.345 2.1599 -0.7406 -0.7120 +21340TIP3 OH218642 0.170 5.545 19.127 0.0098 -0.1943 -0.0643 +21340TIP3 H118643 0.090 5.595 19.140 0.7996 1.2738 -0.5377 +21340TIP3 H218644 0.176 5.534 19.032 0.4554 -0.1335 -0.0462 +21341TIP3 OH218645 7.417 7.589 3.662 0.1857 -0.4466 -0.0721 +21341TIP3 H118646 7.420 7.586 3.567 -2.0938 -0.5287 -0.1846 +21341TIP3 H218647 7.418 7.682 3.683 -2.0788 -0.2914 -0.3812 +21342TIP3 OH218648 8.240 4.318 22.256 -0.6744 -0.4458 -0.3457 +21342TIP3 H118649 8.299 4.321 22.181 0.0208 1.6757 0.2189 +21342TIP3 H218650 8.158 4.285 22.220 0.2059 -1.3707 -1.6067 +21343TIP3 OH218651 3.211 3.280 20.266 -0.0798 0.1074 -0.4557 +21343TIP3 H118652 3.273 3.242 20.204 -0.2588 1.2429 -1.3608 +21343TIP3 H218653 3.150 3.329 20.211 -1.4862 -0.5580 0.4499 +21344TIP3 OH218654 11.281 6.056 22.427 -0.1725 0.4568 0.2940 +21344TIP3 H118655 11.293 6.138 22.380 0.2038 0.9610 1.2585 +21344TIP3 H218656 11.353 6.053 22.490 0.6970 -1.3217 -0.7047 +21345TIP3 OH218657 0.995 10.798 19.793 0.7013 -0.4082 1.1830 +21345TIP3 H118658 1.081 10.761 19.809 0.1246 -2.8250 -0.7599 +21345TIP3 H218659 0.957 10.744 19.725 -2.4138 0.5049 2.0001 +21346TIP3 OH218660 10.535 3.153 19.969 0.5641 0.3694 0.3054 +21346TIP3 H118661 10.549 3.175 20.061 0.1643 -0.0257 0.4602 +21346TIP3 H218662 10.560 3.061 19.962 -1.8450 -0.3752 0.5939 +21347TIP3 OH218663 2.378 8.630 0.117 0.3806 0.2239 0.5559 +21347TIP3 H118664 2.283 8.626 0.115 0.4274 -1.1988 0.5412 +21347TIP3 H218665 2.405 8.551 0.164 1.5994 -0.2144 -0.8152 +21348TIP3 OH218666 5.745 7.527 2.209 -0.3089 -0.2531 0.6319 +21348TIP3 H118667 5.788 7.544 2.293 1.4382 1.1754 -0.4647 +21348TIP3 H218668 5.793 7.452 2.173 -0.2934 -0.1481 0.4322 +21349TIP3 OH218669 0.048 5.205 2.583 0.2449 0.3847 0.4319 +21349TIP3 H118670 0.111 5.145 2.623 -2.2969 -0.7580 3.0584 +21349TIP3 H218671 0.022 5.264 2.654 -0.0811 2.2478 -1.1424 +21350TIP3 OH218672 7.933 3.928 21.006 -0.6555 -0.4668 -0.2253 +21350TIP3 H118673 7.927 3.912 21.101 0.3316 0.1186 -0.0532 +21350TIP3 H218674 7.844 3.913 20.974 -1.8489 2.5060 1.3049 +21351TIP3 OH218675 7.779 10.292 2.414 0.0400 0.1988 -0.3892 +21351TIP3 H118676 7.830 10.214 2.434 -0.6295 -0.0938 0.1933 +21351TIP3 H218677 7.727 10.309 2.493 -1.0446 0.2753 -1.0906 +21352TIP3 OH218678 11.245 1.809 22.036 0.3407 -0.1968 0.1913 +21352TIP3 H118679 11.291 1.735 22.075 1.5238 1.2826 1.7737 +21352TIP3 H218680 11.306 1.882 22.044 -0.6082 0.8877 -1.7328 +21353TIP3 OH218681 4.023 8.813 0.378 -0.0588 0.3343 0.0395 +21353TIP3 H118682 3.952 8.799 0.440 0.5811 2.9834 1.5301 +21353TIP3 H218683 3.990 8.882 0.320 0.1560 -0.6364 -1.2741 +21354TIP3 OH218684 6.156 7.191 19.002 -0.2196 -0.5940 -0.1325 +21354TIP3 H118685 6.180 7.249 19.074 0.2633 -0.5399 -0.3310 +21354TIP3 H218686 6.079 7.144 19.033 -0.0036 -0.5817 0.4266 +21355TIP3 OH218687 4.438 10.153 18.798 -0.7902 -0.1796 0.4967 +21355TIP3 H118688 4.404 10.145 18.709 -0.6726 1.9076 0.2179 +21355TIP3 H218689 4.426 10.066 18.836 -0.9090 -1.1093 -1.5203 +21356TIP3 OH218690 2.772 8.152 2.730 0.2556 -0.1127 0.1553 +21356TIP3 H118691 2.856 8.107 2.728 0.7317 0.7421 0.1724 +21356TIP3 H218692 2.707 8.083 2.738 0.9227 -0.8266 -0.4354 +21357TIP3 OH218693 2.856 7.136 20.368 0.1662 -0.3758 -0.3060 +21357TIP3 H118694 2.869 7.068 20.301 -0.2590 0.6034 -1.4270 +21357TIP3 H218695 2.942 7.151 20.405 0.2400 -1.6205 0.0494 +21358TIP3 OH218696 8.162 6.380 1.334 -0.1720 -0.2239 -0.4151 +21358TIP3 H118697 8.209 6.384 1.250 0.6373 2.0163 0.0663 +21358TIP3 H218698 8.075 6.347 1.311 0.4753 -1.0552 -1.8844 +21359TIP3 OH218699 6.777 10.734 21.157 0.8992 -0.3801 -0.5555 +21359TIP3 H118700 6.756 10.693 21.241 -2.6841 2.0883 -0.0275 +21359TIP3 H218701 6.856 10.785 21.174 -0.0565 0.5056 1.5134 +21360TIP3 OH218702 5.253 3.270 3.531 -0.0198 0.0922 0.5603 +21360TIP3 H118703 5.292 3.232 3.610 1.9886 0.8109 -0.0206 +21360TIP3 H218704 5.238 3.362 3.553 -1.6428 -0.2028 0.8263 +21361TIP3 OH218705 0.890 2.610 2.349 -0.0364 -0.4628 -0.4779 +21361TIP3 H118706 0.871 2.554 2.274 0.5848 -0.9948 -0.2456 +21361TIP3 H218707 0.978 2.585 2.376 1.1765 2.0968 -1.7035 +21362TIP3 OH218708 7.053 10.550 1.281 0.2437 -0.0813 -0.6099 +21362TIP3 H118709 6.983 10.498 1.242 -2.4902 1.2350 2.0919 +21362TIP3 H218710 7.090 10.493 1.348 -0.2448 0.1605 -0.1232 +21363TIP3 OH218711 1.273 4.560 3.210 -0.5139 0.5712 -0.2669 +21363TIP3 H118712 1.278 4.476 3.254 0.0433 0.0746 -1.2359 +21363TIP3 H218713 1.343 4.612 3.249 0.1522 0.0433 -0.7360 +21364TIP3 OH218714 5.178 6.162 4.517 -0.4495 0.8710 0.0266 +21364TIP3 H118715 5.171 6.237 4.458 -0.1270 0.8577 -0.0298 +21364TIP3 H218716 5.266 6.129 4.503 -0.8806 -0.0626 -0.5963 +21365TIP3 OH218717 4.335 3.495 21.312 -0.3912 0.2473 -0.0287 +21365TIP3 H118718 4.283 3.575 21.317 -0.7219 0.0646 -0.4840 +21365TIP3 H218719 4.282 3.429 21.356 -1.5583 -0.4513 -2.3095 +21366TIP3 OH218720 8.244 11.376 20.517 0.1312 -0.8340 0.0607 +21366TIP3 H118721 8.325 11.426 20.515 -0.8427 0.8428 0.8377 +21366TIP3 H218722 8.224 11.358 20.425 0.0437 0.9959 -0.3045 +21367TIP3 OH218723 3.275 6.621 1.274 0.3430 -0.2036 0.0635 +21367TIP3 H118724 3.255 6.670 1.354 -0.5038 0.1887 -0.3834 +21367TIP3 H218725 3.368 6.637 1.259 0.9539 -1.6351 1.8958 +21368TIP3 OH218726 4.233 3.499 3.018 -0.6908 0.2627 0.1840 +21368TIP3 H118727 4.180 3.468 2.945 -0.2098 -0.7518 0.2319 +21368TIP3 H218728 4.241 3.593 3.006 -2.0950 0.3557 -0.0772 +21369TIP3 OH218729 6.695 6.870 4.368 -0.1874 0.3883 -0.5077 +21369TIP3 H118730 6.622 6.898 4.312 -0.7291 1.1195 0.5262 +21369TIP3 H218731 6.667 6.894 4.456 0.3757 -1.2949 0.1628 +21370TIP3 OH218732 6.073 8.324 2.630 -0.6796 -0.4026 0.1985 +21370TIP3 H118733 6.079 8.399 2.689 -1.8320 1.6758 -2.1666 +21370TIP3 H218734 6.004 8.270 2.667 -0.7678 0.3754 1.2147 +21371TIP3 OH218735 9.699 3.924 3.031 -0.0268 -0.1005 -0.0912 +21371TIP3 H118736 9.618 3.971 3.013 -0.1860 -0.4480 -0.2904 +21371TIP3 H218737 9.763 3.992 3.052 -0.9668 0.0796 2.5493 +21372TIP3 OH218738 9.117 5.751 21.628 -0.0959 0.0235 0.3961 +21372TIP3 H118739 9.129 5.720 21.718 -1.3323 2.2084 1.3943 +21372TIP3 H218740 9.022 5.763 21.619 0.1080 0.8765 -0.8304 +21373TIP3 OH218741 4.875 11.446 2.871 -0.0614 0.7528 0.0071 +21373TIP3 H118742 4.897 11.489 2.788 1.4087 -1.5320 -0.8953 +21373TIP3 H218743 4.796 11.397 2.852 -0.4909 1.2882 0.3828 +21374TIP3 OH218744 8.047 11.179 1.639 -0.0475 0.3327 -0.0530 +21374TIP3 H118745 8.121 11.235 1.615 1.8025 -0.4683 3.2029 +21374TIP3 H218746 8.011 11.220 1.718 -2.3320 -0.0270 -0.8377 +21375TIP3 OH218747 7.072 1.509 1.928 -0.1935 -0.5176 -0.0708 +21375TIP3 H118748 6.978 1.496 1.917 -0.0935 -0.9885 -0.4207 +21375TIP3 H218749 7.112 1.440 1.874 0.3332 -1.1800 1.1140 +21376TIP3 OH218750 9.603 5.210 1.848 0.7784 0.3444 0.2822 +21376TIP3 H118751 9.539 5.205 1.777 0.9833 -0.7266 0.1573 +21376TIP3 H218752 9.568 5.152 1.916 1.7201 -0.4641 0.1086 +21377TIP3 OH218753 8.610 5.319 2.744 0.2291 -0.0122 -0.4503 +21377TIP3 H118754 8.658 5.306 2.663 1.0060 2.3191 -0.4321 +21377TIP3 H218755 8.632 5.408 2.771 -1.4677 -0.0737 1.3509 +21378TIP3 OH218756 9.559 0.623 1.240 -0.4211 -0.0049 -0.7733 +21378TIP3 H118757 9.541 0.681 1.314 0.2929 -0.4638 -0.2189 +21378TIP3 H218758 9.643 0.653 1.206 -1.1540 0.7736 -1.9891 +21379TIP3 OH218759 5.135 6.943 2.435 0.5707 0.4346 -0.6003 +21379TIP3 H118760 5.040 6.940 2.444 0.6371 -0.3809 -0.0854 +21379TIP3 H218761 5.153 7.031 2.402 -0.6012 -0.2849 -3.5814 +21380TIP3 OH218762 2.921 5.731 0.630 -0.6306 0.3109 -0.8394 +21380TIP3 H118763 2.975 5.668 0.677 -1.9300 -0.1633 0.1049 +21380TIP3 H218764 2.892 5.684 0.552 -0.2030 0.3435 -1.0183 +21381TIP3 OH218765 3.094 0.801 20.015 0.2434 0.3512 -0.5874 +21381TIP3 H118766 3.012 0.825 19.972 -0.2496 -0.2927 -0.0212 +21381TIP3 H218767 3.067 0.765 20.100 1.2060 1.8454 0.3935 +21382TIP3 OH218768 6.701 4.954 20.897 -0.4918 0.3795 -0.4478 +21382TIP3 H118769 6.607 4.956 20.877 -0.2814 2.6319 -1.6162 +21382TIP3 H218770 6.734 5.038 20.863 1.8825 -0.1897 0.2687 +21383TIP3 OH218771 2.742 1.619 2.051 -0.2756 0.0545 0.1346 +21383TIP3 H118772 2.657 1.599 2.010 -0.9094 2.7091 -0.0018 +21383TIP3 H218773 2.803 1.621 1.977 -0.1743 -1.3051 0.1603 +21384TIP3 OH218774 4.668 6.218 22.421 0.4576 -0.5837 0.2143 +21384TIP3 H118775 4.745 6.169 22.390 0.4332 -1.4353 1.4655 +21384TIP3 H218776 4.601 6.202 22.354 0.8064 -1.3160 0.0277 +21385TIP3 OH218777 8.384 2.937 2.279 0.4058 -0.3352 0.3601 +21385TIP3 H118778 8.409 2.962 2.190 -1.2876 -0.2434 -0.1182 +21385TIP3 H218779 8.411 2.846 2.287 1.5442 -0.0357 0.1551 +21386TIP3 OH218780 7.372 9.052 20.760 -0.3772 -0.1477 -0.5071 +21386TIP3 H118781 7.411 9.102 20.831 0.3090 1.2625 -1.8133 +21386TIP3 H218782 7.282 9.083 20.755 0.4364 2.2217 -2.2812 +21387TIP3 OH218783 0.127 6.430 19.832 0.2684 0.2460 -0.0671 +21387TIP3 H118784 0.171 6.393 19.909 -0.4512 0.7240 0.5957 +21387TIP3 H218785 0.105 6.354 19.778 -0.0416 -0.1899 0.6539 +21388TIP3 OH218786 7.916 7.877 20.527 -0.2184 -0.0571 -0.9373 +21388TIP3 H118787 7.882 7.788 20.530 0.3372 -0.2662 2.0844 +21388TIP3 H218788 7.838 7.932 20.521 -0.6383 -0.7008 -1.4916 +21389TIP3 OH218789 7.756 3.147 20.517 0.0079 0.1505 -0.1171 +21389TIP3 H118790 7.788 3.192 20.595 -0.4263 0.2583 0.0012 +21389TIP3 H218791 7.836 3.125 20.468 0.2451 0.7726 -0.0275 +21390TIP3 OH218792 4.373 1.465 20.666 0.0903 0.0370 0.1966 +21390TIP3 H118793 4.418 1.416 20.735 -0.9626 -1.3904 -0.0902 +21390TIP3 H218794 4.295 1.414 20.647 -0.6427 1.4281 -0.7070 +21391TIP3 OH218795 2.691 5.618 0.143 -0.0594 0.1390 0.5372 +21391TIP3 H118796 2.668 5.603 0.052 -1.2948 1.3888 0.6122 +21391TIP3 H218797 2.762 5.682 0.140 0.4076 -0.3811 0.4359 +21392TIP3 OH218798 0.988 7.436 21.195 -0.7903 0.3648 -0.4406 +21392TIP3 H118799 1.029 7.360 21.152 0.9743 0.2193 1.3690 +21392TIP3 H218800 0.946 7.400 21.273 -1.4678 1.0423 -0.4736 +21393TIP3 OH218801 2.528 7.210 19.370 0.4497 0.8702 -0.0053 +21393TIP3 H118802 2.488 7.156 19.438 1.2938 0.9853 0.6020 +21393TIP3 H218803 2.497 7.173 19.288 0.3699 -0.0231 0.4213 +21394TIP3 OH218804 3.279 8.834 1.038 -0.1427 -0.0096 -0.4073 +21394TIP3 H118805 3.328 8.796 1.111 0.1173 0.3297 -0.4022 +21394TIP3 H218806 3.345 8.878 0.985 -0.4514 0.5613 -0.3296 +21395TIP3 OH218807 7.342 11.232 0.600 0.1523 -0.1341 -0.1122 +21395TIP3 H118808 7.321 11.307 0.544 -2.2487 -0.1851 0.6028 +21395TIP3 H218809 7.390 11.172 0.543 -1.0017 0.4096 -1.7484 +21396TIP3 OH218810 4.586 11.218 21.730 -1.0785 0.2141 0.0899 +21396TIP3 H118811 4.546 11.267 21.658 -0.0864 -0.5626 -1.0382 +21396TIP3 H218812 4.612 11.134 21.690 -0.7935 -0.3624 1.4386 +21397TIP3 OH218813 4.450 9.766 1.086 -1.0904 -0.3287 0.0628 +21397TIP3 H118814 4.492 9.818 1.155 0.9725 -0.1047 -1.2670 +21397TIP3 H218815 4.430 9.829 1.017 -1.8613 -0.7589 -0.1129 +21398TIP3 OH218816 6.216 11.322 2.146 -0.7573 -0.3519 0.5668 +21398TIP3 H118817 6.234 11.245 2.200 -1.2022 -0.3191 0.7712 +21398TIP3 H218818 6.210 11.288 2.057 0.2017 -0.3728 0.5032 +21399TIP3 OH218819 6.872 7.894 1.042 -0.2196 0.2162 0.0635 +21399TIP3 H118820 6.881 7.955 1.116 -1.1475 1.3787 -0.7304 +21399TIP3 H218821 6.782 7.907 1.012 0.4310 0.5518 -1.9143 +21400TIP3 OH218822 5.992 5.028 1.248 0.6539 -0.2018 -0.3109 +21400TIP3 H118823 6.002 4.945 1.200 1.7915 -2.2977 3.1694 +21400TIP3 H218824 6.078 5.042 1.288 -0.4137 0.9340 1.7023 +21401TIP3 OH218825 2.127 5.439 0.845 -0.0806 0.3529 -0.1703 +21401TIP3 H118826 2.138 5.351 0.880 1.4815 0.8172 0.6184 +21401TIP3 H218827 2.216 5.474 0.840 -0.6617 1.8854 -0.4796 +21402TIP3 OH218828 0.325 8.884 1.882 -0.2094 0.0321 0.0734 +21402TIP3 H118829 0.248 8.843 1.842 -0.0689 -0.0164 -0.1469 +21402TIP3 H218830 0.399 8.844 1.837 0.0197 -1.3247 1.5564 +21403TIP3 OH218831 6.240 5.038 22.218 -0.1135 -0.5411 -0.4562 +21403TIP3 H118832 6.268 5.130 22.224 -1.8174 0.0170 -0.4611 +21403TIP3 H218833 6.152 5.043 22.180 -1.1872 -2.0069 1.6739 +21404TIP3 OH218834 5.306 8.680 2.252 0.5561 -0.2925 0.4169 +21404TIP3 H118835 5.387 8.708 2.295 -0.9418 2.9955 1.4369 +21404TIP3 H218836 5.329 8.672 2.160 2.0760 0.4788 0.7023 +21405TIP3 OH218837 2.118 8.284 0.935 0.5511 -0.4045 -0.7619 +21405TIP3 H118838 2.185 8.272 1.002 1.5136 1.1942 -1.3745 +21405TIP3 H218839 2.073 8.365 0.960 -1.8746 -1.9293 0.1773 +21406TIP3 OH218840 11.252 8.418 1.573 -0.1091 0.2382 -0.0105 +21406TIP3 H118841 11.297 8.380 1.648 -0.1317 0.5575 0.1710 +21406TIP3 H218842 11.304 8.393 1.497 0.0265 0.0805 0.1349 +21407TIP3 OH218843 4.625 7.991 0.816 -0.3265 0.3257 -0.4360 +21407TIP3 H118844 4.636 8.029 0.903 -1.7398 2.4267 -1.0953 +21407TIP3 H218845 4.553 7.928 0.826 -0.3141 0.3721 -0.0299 +21408TIP3 OH218846 7.801 5.180 0.230 0.1129 -0.5732 -0.0886 +21408TIP3 H118847 7.776 5.269 0.257 -0.6714 -0.1379 -2.0936 +21408TIP3 H218848 7.780 5.126 0.306 1.6870 1.0664 1.6161 +21409TIP3 OH218849 9.230 5.221 19.781 -0.1981 0.7790 0.1819 +21409TIP3 H118850 9.321 5.235 19.755 -0.1027 1.3012 0.7682 +21409TIP3 H218851 9.219 5.126 19.778 0.2897 0.7245 -0.1350 +21410TIP3 OH218852 6.041 7.586 20.667 0.0883 0.0938 -0.0627 +21410TIP3 H118853 6.077 7.534 20.596 0.3615 0.0576 0.1018 +21410TIP3 H218854 6.007 7.521 20.729 0.6895 0.0989 0.2821 +21411TIP3 OH218855 1.939 11.160 22.323 -0.0643 0.4251 0.0007 +21411TIP3 H118856 1.906 11.071 22.319 -0.0487 0.4618 -2.0037 +21411TIP3 H218857 2.031 11.151 22.347 -0.7600 0.1662 2.9938 +21412TIP3 OH218858 8.973 9.249 20.239 -0.0984 -0.2553 -0.4620 +21412TIP3 H118859 9.030 9.302 20.183 -0.6346 0.1028 -0.6822 +21412TIP3 H218860 8.947 9.308 20.309 0.2954 -0.6025 -0.0217 +21413TIP3 OH218861 3.216 11.203 20.019 0.2046 0.4486 -0.1476 +21413TIP3 H118862 3.255 11.249 19.944 -0.3255 -0.4633 -1.0072 +21413TIP3 H218863 3.202 11.271 20.084 2.2250 0.9968 -0.2160 +21414TIP3 OH218864 11.239 3.690 20.778 -0.1998 0.2909 -0.1787 +21414TIP3 H118865 11.290 3.609 20.775 -1.1381 -0.3009 -0.6659 +21414TIP3 H218866 11.271 3.735 20.856 -0.2869 -0.9799 0.6328 +21415TIP3 OH218867 10.017 4.115 1.389 -0.1942 -0.3348 -0.5719 +21415TIP3 H118868 10.052 4.168 1.461 -1.2534 0.4887 -0.6326 +21415TIP3 H218869 9.971 4.043 1.432 0.7860 -0.9194 -0.4768 +21416TIP3 OH218870 10.238 4.200 20.244 -0.6912 0.6471 -0.5552 +21416TIP3 H118871 10.167 4.139 20.263 -1.0973 0.8742 -1.3182 +21416TIP3 H218872 10.301 4.187 20.316 -1.9967 1.2427 0.7574 +21417TIP3 OH218873 3.728 7.441 1.280 0.0856 -0.0004 -0.1117 +21417TIP3 H118874 3.687 7.477 1.202 -0.0525 -1.5603 -0.7908 +21417TIP3 H218875 3.822 7.446 1.264 0.0587 -0.2175 -0.3465 +21418TIP3 OH218876 10.991 0.165 2.968 0.4422 0.0395 -0.0830 +21418TIP3 H118877 10.945 0.249 2.965 -0.4295 -0.3372 1.5154 +21418TIP3 H218878 11.079 0.187 3.001 -0.2233 0.2136 1.7155 +21419TIP3 OH218879 11.598 2.962 2.330 -0.2827 0.2023 0.5628 +21419TIP3 H118880 11.522 2.985 2.383 -1.3353 -1.0032 -0.3648 +21419TIP3 H218881 11.610 2.868 2.345 1.9354 0.6140 1.7976 +21420TIP3 OH218882 6.766 10.725 20.170 -0.4935 0.4709 -0.1302 +21420TIP3 H118883 6.759 10.821 20.169 0.2882 0.5668 1.0164 +21420TIP3 H218884 6.826 10.707 20.243 0.6411 -0.8179 -1.3313 +21421TIP3 OH218885 3.174 7.274 20.344 0.2147 0.9322 -0.5791 +21421TIP3 H118886 3.217 7.359 20.332 -0.1903 0.9901 -1.7855 +21421TIP3 H218887 3.160 7.242 20.254 0.8915 -0.6776 -0.1440 +21422TIP3 OH218888 3.388 7.324 0.736 0.0232 0.1943 -0.5070 +21422TIP3 H118889 3.295 7.309 0.717 -0.5107 0.5058 1.5449 +21422TIP3 H218890 3.406 7.411 0.702 -0.9143 0.8036 0.5000 +21423TIP3 OH218891 5.017 7.520 1.031 -0.0491 0.4194 -0.2548 +21423TIP3 H118892 4.983 7.484 0.949 0.1337 2.2688 -1.2095 +21423TIP3 H218893 4.939 7.550 1.078 -0.1211 -0.2727 0.0817 +21424TIP3 OH218894 1.878 4.724 22.470 -0.3654 0.3826 -0.0317 +21424TIP3 H118895 1.923 4.680 22.542 0.2165 1.3792 0.2352 +21424TIP3 H218896 1.946 4.775 22.427 -1.0391 1.1200 -0.2532 +21425TIP3 OH218897 7.944 8.268 20.622 0.2239 0.5530 -0.3002 +21425TIP3 H118898 7.994 8.322 20.682 0.3071 -0.6022 0.7081 +21425TIP3 H218899 7.999 8.191 20.606 -0.2373 0.3589 -1.0272 +21426TIP3 OH218900 10.591 6.431 0.024 -0.3294 0.3162 0.1640 +21426TIP3 H118901 10.510 6.442 -0.026 -0.5874 -0.0750 0.4938 +21426TIP3 H218902 10.598 6.511 0.077 -1.2555 -0.2683 1.2060 +21427TIP3 OH218903 2.196 8.552 22.316 0.3704 -0.0060 0.0250 +21427TIP3 H118904 2.248 8.620 22.358 1.6436 -2.1971 2.2514 +21427TIP3 H218905 2.108 8.588 22.313 0.8442 1.4740 1.8118 +21428TIP3 OH218906 1.678 6.184 0.707 0.5009 0.3741 -0.3147 +21428TIP3 H118907 1.764 6.185 0.664 0.3659 -0.9407 -0.6424 +21428TIP3 H218908 1.640 6.269 0.685 2.3183 1.6497 1.1290 +21429TIP3 OH218909 10.587 2.762 3.085 -0.1244 0.1118 -0.2208 +21429TIP3 H118910 10.514 2.815 3.051 -0.0446 0.1492 -0.3358 +21429TIP3 H218911 10.608 2.702 3.013 -0.1689 -0.0297 -0.1163 +21430TIP3 OH218912 5.658 11.478 3.246 0.2577 0.6015 1.3463 +21430TIP3 H118913 5.745 11.454 3.278 -0.0039 0.2443 1.8131 +21430TIP3 H218914 5.673 11.520 3.162 0.8094 -0.3046 0.9777 +21431TIP3 OH218915 6.411 10.558 21.923 0.0121 0.1514 -0.6386 +21431TIP3 H118916 6.348 10.555 21.994 0.3270 -1.4886 -0.3955 +21431TIP3 H218917 6.431 10.651 21.913 -1.4929 0.5822 0.0983 +21432TIP3 OH218918 3.486 6.898 19.965 -0.1501 -0.5655 0.2503 +21432TIP3 H118919 3.563 6.944 19.932 -0.5244 -0.1365 -0.0351 +21432TIP3 H218920 3.499 6.807 19.938 0.5236 -0.6031 0.6882 +21433TIP3 OH218921 6.405 6.731 3.725 0.3576 0.1423 -0.2162 +21433TIP3 H118922 6.333 6.690 3.677 0.4868 -0.4376 0.0898 +21433TIP3 H218923 6.367 6.812 3.760 -0.7753 -1.1703 1.7580 +21434TIP3 OH218924 10.025 7.666 19.879 0.0613 0.0941 -0.5939 +21434TIP3 H118925 10.069 7.652 19.794 0.8581 -1.3884 0.0219 +21434TIP3 H218926 9.984 7.582 19.898 -1.8134 1.0081 -0.4126 +21435TIP3 OH218927 10.083 1.820 19.323 -0.3271 -0.1644 0.8415 +21435TIP3 H118928 10.163 1.820 19.271 -0.8337 0.0525 0.0482 +21435TIP3 H218929 10.109 1.858 19.407 0.0101 1.6446 -0.0340 +21436TIP3 OH218930 6.970 7.365 22.455 -0.0202 0.0071 -0.4116 +21436TIP3 H118931 6.963 7.274 22.483 1.5106 -0.0171 -0.0678 +21436TIP3 H218932 6.890 7.406 22.488 0.5535 -0.5845 1.8797 +21437TIP3 OH218933 0.743 11.111 19.443 -0.2402 -0.1008 0.4229 +21437TIP3 H118934 0.677 11.043 19.432 0.4979 -0.9217 1.0113 +21437TIP3 H218935 0.825 11.064 19.459 0.2499 0.9156 1.0244 +21438TIP3 OH218936 6.888 5.723 20.639 -0.3930 0.0045 -0.4809 +21438TIP3 H118937 6.909 5.728 20.546 -2.9897 2.3115 -1.0717 +21438TIP3 H218938 6.924 5.804 20.676 -1.2837 0.1844 0.0256 +21439TIP3 OH218939 9.492 10.604 1.762 -0.0826 -0.2099 -0.0053 +21439TIP3 H118940 9.467 10.618 1.853 0.5151 1.8115 -0.1008 +21439TIP3 H218941 9.556 10.673 1.744 0.8808 -1.4376 -1.5508 +21440TIP3 OH218942 1.782 1.115 1.864 -0.4100 -0.6547 0.0964 +21440TIP3 H118943 1.862 1.064 1.876 -0.3713 -0.4372 0.8583 +21440TIP3 H218944 1.813 1.202 1.839 -0.4753 -0.9854 -1.1876 +21441TIP3 OH218945 6.651 1.133 1.710 -0.0850 -0.1982 -0.1482 +21441TIP3 H118946 6.585 1.086 1.762 0.0923 1.1516 1.4006 +21441TIP3 H218947 6.693 1.192 1.773 1.1557 0.4858 -1.5565 +21442TIP3 OH218948 1.684 8.777 20.538 0.0277 -0.4529 0.1000 +21442TIP3 H118949 1.617 8.710 20.553 0.6402 -1.3026 -0.8384 +21442TIP3 H218950 1.635 8.858 20.526 -0.7323 -0.7442 1.1662 +21443TIP3 OH218951 2.688 4.425 19.044 -0.5261 0.0108 0.3910 +21443TIP3 H118952 2.739 4.348 19.016 -1.2461 0.3208 -2.0389 +21443TIP3 H218953 2.748 4.475 19.099 0.5634 -1.3906 0.5423 +21444TIP3 OH218954 1.112 6.706 2.102 0.3374 0.0534 -0.1930 +21444TIP3 H118955 1.046 6.722 2.036 0.1780 -0.7547 -0.2365 +21444TIP3 H218956 1.195 6.703 2.054 0.4306 1.1593 -0.1254 +21445TIP3 OH218957 1.168 1.262 3.447 -0.4761 -0.1885 0.1615 +21445TIP3 H118958 1.169 1.291 3.538 -0.5750 0.6389 -0.0906 +21445TIP3 H218959 1.240 1.199 3.441 -0.6106 -0.4201 0.8603 +21446TIP3 OH218960 3.663 2.324 19.370 0.0118 -0.1984 0.1693 +21446TIP3 H118961 3.615 2.314 19.452 1.3648 0.3990 1.0702 +21446TIP3 H218962 3.604 2.373 19.313 -1.0323 -0.8110 0.7014 +21447TIP3 OH218963 8.110 3.401 1.094 0.1727 -0.5849 0.7087 +21447TIP3 H118964 8.171 3.469 1.067 1.1624 -1.1999 1.3400 +21447TIP3 H218965 8.137 3.323 1.046 0.2505 -1.0047 1.4171 +21448TIP3 OH218966 10.651 1.930 19.755 0.2860 0.5995 -0.5228 +21448TIP3 H118967 10.720 1.939 19.821 0.6148 -0.4038 -0.7107 +21448TIP3 H218968 10.583 1.991 19.783 0.8932 0.9940 0.1283 +21449TIP3 OH218969 8.936 7.742 22.407 0.5501 -0.2877 0.2103 +21449TIP3 H118970 8.904 7.711 22.492 1.0843 0.0675 0.5427 +21449TIP3 H218971 8.857 7.767 22.360 0.2337 -0.6804 0.5194 +21450TIP3 OH218972 5.456 0.743 0.727 -0.6188 -0.1909 0.5979 +21450TIP3 H118973 5.542 0.733 0.768 -0.0970 -2.1038 -0.8372 +21450TIP3 H218974 5.395 0.700 0.787 -0.3503 -0.1608 0.8919 +21451TIP3 OH218975 3.885 4.895 3.207 -0.0326 0.9033 0.1244 +21451TIP3 H118976 3.814 4.935 3.257 -0.4624 1.2099 -0.7326 +21451TIP3 H218977 3.842 4.831 3.150 0.6317 -0.8627 1.4825 +21452TIP3 OH218978 4.346 8.903 1.053 -0.0451 0.7023 0.5245 +21452TIP3 H118979 4.400 8.975 1.022 -0.2984 0.5151 -0.3918 +21452TIP3 H218980 4.257 8.926 1.026 -0.2872 0.5615 1.1820 +21453TIP3 OH218981 5.333 7.202 19.430 -0.3188 -0.0203 0.2328 +21453TIP3 H118982 5.241 7.180 19.413 -0.0869 -1.4178 0.6720 +21453TIP3 H218983 5.375 7.118 19.449 0.4917 0.8480 2.6358 +21454TIP3 OH218984 2.854 3.341 2.122 -0.0701 0.5983 0.0693 +21454TIP3 H118985 2.902 3.278 2.176 -1.1180 -0.2266 0.0549 +21454TIP3 H218986 2.864 3.309 2.033 -1.3275 -0.0668 0.1443 +21455TIP3 OH218987 5.782 6.162 21.499 0.3685 -0.1388 0.0920 +21455TIP3 H118988 5.707 6.142 21.554 -0.1717 0.1977 -0.5051 +21455TIP3 H218989 5.849 6.193 21.560 0.0649 -0.5428 0.6377 +21456TIP3 OH218990 6.255 9.038 2.980 -0.0496 -0.0580 0.1665 +21456TIP3 H118991 6.311 9.064 2.907 -1.9571 -1.9725 -2.1485 +21456TIP3 H218992 6.284 8.950 3.003 -0.5243 -0.0977 0.6341 +21457TIP3 OH218993 1.197 11.446 2.133 -0.1514 0.2410 0.5700 +21457TIP3 H118994 1.234 11.401 2.208 1.3453 -0.0629 -0.3107 +21457TIP3 H218995 1.269 11.453 2.070 -1.3783 0.3311 -0.9089 +21458TIP3 OH218996 8.983 0.875 0.796 -0.2130 -0.5623 0.3098 +21458TIP3 H118997 9.046 0.802 0.792 0.0822 -0.2712 -0.5034 +21458TIP3 H218998 9.001 0.916 0.881 0.3958 -0.7602 0.2875 +21459TIP3 OH218999 10.972 1.845 22.202 0.7934 0.1848 -0.2310 +21459TIP3 H119000 10.939 1.896 22.128 0.9770 0.1043 -0.3688 +21459TIP3 H219001 11.050 1.801 22.168 2.2547 1.9745 0.6611 +21460TIP3 OH219002 8.802 4.750 22.357 -0.4619 -0.0646 0.0609 +21460TIP3 H119003 8.833 4.682 22.416 0.2984 0.8024 0.7083 +21460TIP3 H219004 8.777 4.704 22.277 1.0525 -0.9980 0.0833 +21461TIP3 OH219005 4.477 9.594 0.773 0.7007 -0.4811 -0.0470 +21461TIP3 H119006 4.467 9.688 0.791 1.4103 -0.4541 0.2427 +21461TIP3 H219007 4.482 9.554 0.860 2.8004 -0.5095 -0.1476 +21462TIP3 OH219008 5.133 9.387 19.507 -0.1372 0.6152 0.8099 +21462TIP3 H119009 5.210 9.408 19.560 0.7556 -1.3400 0.3644 +21462TIP3 H219010 5.069 9.351 19.569 0.2283 -0.0024 0.8328 +21463TIP3 OH219011 10.182 4.727 1.876 0.4564 0.6001 0.7114 +21463TIP3 H119012 10.272 4.746 1.903 1.1328 -0.0520 -0.9443 +21463TIP3 H219013 10.161 4.644 1.919 0.9793 0.3070 0.4155 +21464TIP3 OH219014 10.611 5.388 19.350 0.1204 0.1281 -0.9121 +21464TIP3 H119015 10.586 5.480 19.337 -0.1890 0.2872 0.5925 +21464TIP3 H219016 10.546 5.338 19.300 -0.9467 0.6745 -0.1100 +21465TIP3 OH219017 11.314 11.577 22.478 -0.5169 -0.3430 0.3191 +21465TIP3 H119018 11.349 11.596 22.392 -1.2888 -0.3680 -0.0100 +21465TIP3 H219019 11.244 11.514 22.462 0.8810 -2.2308 1.2139 +21466TIP3 OH219020 1.669 11.241 19.185 -0.3403 0.1245 -0.3734 +21466TIP3 H119021 1.760 11.263 19.164 -0.2355 -0.7289 -0.8603 +21466TIP3 H219022 1.672 11.149 19.211 -0.7439 0.6594 1.7372 +21467TIP3 OH219023 5.010 2.423 1.569 -0.2345 -0.2438 -0.0277 +21467TIP3 H119024 4.944 2.490 1.587 0.6770 0.8083 -0.5361 +21467TIP3 H219025 4.959 2.347 1.540 -1.2742 0.2280 0.5088 +21468TIP3 OH219026 9.493 8.483 0.705 -0.5214 -0.6495 -0.5889 +21468TIP3 H119027 9.410 8.519 0.737 -0.3029 0.2713 -1.0242 +21468TIP3 H219028 9.512 8.410 0.765 0.4259 1.6512 2.1135 +21469TIP3 OH219029 4.030 3.519 0.179 0.5086 0.5711 -0.3881 +21469TIP3 H119030 3.985 3.591 0.223 1.1526 1.3266 -0.9309 +21469TIP3 H219031 3.970 3.492 0.110 0.8652 1.5710 -1.1059 +21470TIP3 OH219032 7.529 9.352 19.816 -0.0112 -0.3174 0.4193 +21470TIP3 H119033 7.433 9.353 19.810 -0.0287 3.5270 -1.3935 +21470TIP3 H219034 7.549 9.403 19.894 0.6687 -2.0578 1.4524 +21471TIP3 OH219035 5.291 4.628 21.737 0.2362 0.1690 -0.1411 +21471TIP3 H119036 5.222 4.582 21.689 -0.1292 1.1277 -0.5647 +21471TIP3 H219037 5.248 4.662 21.815 0.7233 -0.9778 0.6644 +21472TIP3 OH219038 11.281 3.590 21.303 -0.4906 -0.6518 0.1091 +21472TIP3 H119039 11.269 3.519 21.366 1.7413 -2.1756 -1.0364 +21472TIP3 H219040 11.297 3.546 21.220 1.2036 1.1565 -0.6231 +21473TIP3 OH219041 6.541 1.560 2.875 0.2999 -0.1212 -0.2064 +21473TIP3 H119042 6.519 1.543 2.966 -0.4155 -0.5923 -0.4492 +21473TIP3 H219043 6.601 1.489 2.851 0.8589 0.2678 0.0199 +21474TIP3 OH219044 4.127 0.620 20.110 -0.1445 -0.0222 0.0225 +21474TIP3 H119045 4.111 0.692 20.171 1.0412 -0.0258 0.3683 +21474TIP3 H219046 4.047 0.568 20.112 -0.9303 1.1591 -0.0554 +21475TIP3 OH219047 4.013 6.853 2.634 0.0411 -0.1664 0.4984 +21475TIP3 H119048 4.018 6.775 2.690 0.6182 1.5550 3.0046 +21475TIP3 H219049 3.943 6.906 2.672 -0.3275 0.6072 -1.1366 +21476TIP3 OH219050 5.715 10.528 3.438 0.1885 -0.4377 0.0397 +21476TIP3 H119051 5.694 10.616 3.470 -0.0373 -0.0655 -1.1108 +21476TIP3 H219052 5.630 10.489 3.418 0.3787 0.4609 -3.0064 +21477TIP3 OH219053 6.756 10.236 19.928 0.1332 -0.0319 0.4255 +21477TIP3 H119054 6.670 10.276 19.941 0.6825 1.0936 0.6981 +21477TIP3 H219055 6.814 10.285 19.987 1.0118 -0.5937 0.0387 +21478TIP3 OH219056 6.793 7.442 3.056 0.0441 0.4188 -0.4398 +21478TIP3 H119057 6.731 7.482 2.995 0.0456 1.8010 0.4167 +21478TIP3 H219058 6.873 7.429 3.004 -0.3414 0.4327 -1.0402 +21479TIP3 OH219059 5.808 6.445 3.063 0.2870 0.2531 -0.5002 +21479TIP3 H119060 5.836 6.361 3.025 0.6660 0.2894 -0.3141 +21479TIP3 H219061 5.883 6.472 3.117 0.1691 0.7176 -0.5697 +21480TIP3 OH219062 1.970 0.395 22.398 -0.3988 0.2547 0.2802 +21480TIP3 H119063 1.962 0.323 22.335 1.2545 0.4929 -0.2433 +21480TIP3 H219064 1.910 0.462 22.364 -0.4617 -0.1083 -0.3406 +21481TIP3 OH219065 11.158 0.165 20.535 -0.3216 0.0324 0.0375 +21481TIP3 H119066 11.253 0.156 20.540 -0.3870 -0.0156 1.7771 +21481TIP3 H219067 11.127 0.082 20.500 0.3984 0.9057 -2.9066 +21482TIP3 OH219068 3.741 3.479 20.415 -0.5720 -0.3971 0.0946 +21482TIP3 H119069 3.739 3.409 20.350 0.4943 -0.4461 0.1002 +21482TIP3 H219070 3.834 3.489 20.437 -0.6551 1.2632 -0.1739 +21483TIP3 OH219071 3.551 9.813 0.928 0.0990 -0.0988 0.2861 +21483TIP3 H119072 3.502 9.750 0.982 -0.4523 1.2335 1.3912 +21483TIP3 H219073 3.643 9.789 0.940 -0.0515 -0.1482 1.4276 +21484TIP3 OH219074 6.517 9.899 3.159 -0.5177 0.0909 -0.1392 +21484TIP3 H119075 6.596 9.893 3.105 -0.9351 0.1627 -0.7738 +21484TIP3 H219076 6.467 9.820 3.138 -0.1534 -0.4633 1.0271 +21485TIP3 OH219077 10.213 7.510 2.715 0.1425 -0.4112 0.0441 +21485TIP3 H119078 10.274 7.446 2.753 1.9472 1.1128 -0.0987 +21485TIP3 H219079 10.174 7.553 2.791 0.1680 -0.5524 0.1390 +21486TIP3 OH219080 4.161 2.712 2.539 0.2886 0.4666 -0.9387 +21486TIP3 H119081 4.118 2.774 2.599 -1.7808 0.1279 -1.9508 +21486TIP3 H219082 4.147 2.751 2.453 1.6682 0.0767 -1.3467 +21487TIP3 OH219083 7.856 9.467 18.432 -0.2189 0.0017 -0.5899 +21487TIP3 H119084 7.936 9.515 18.410 0.4760 -0.9306 -0.1203 +21487TIP3 H219085 7.813 9.523 18.497 0.6307 -0.0380 0.0232 +21488TIP3 OH219086 2.957 1.161 1.630 -0.1356 0.1274 -0.3213 +21488TIP3 H119087 2.902 1.115 1.567 0.8096 -0.7133 -0.5669 +21488TIP3 H219088 2.898 1.186 1.701 -0.7267 -1.2734 -0.2961 +21489TIP3 OH219089 4.557 4.629 1.022 -0.5051 0.6188 0.4618 +21489TIP3 H119090 4.572 4.605 0.931 -0.8300 1.2212 0.2493 +21489TIP3 H219091 4.500 4.560 1.056 -0.2606 0.3128 0.2540 +21490TIP3 OH219092 5.250 6.398 19.255 0.3599 -0.0496 -0.0480 +21490TIP3 H119093 5.241 6.492 19.238 -2.1039 -0.0076 1.0750 +21490TIP3 H219094 5.290 6.393 19.342 0.9654 -0.0940 -0.3175 +21491TIP3 OH219095 6.004 3.281 1.618 -0.2925 0.2600 0.0942 +21491TIP3 H119096 6.035 3.372 1.620 0.3596 0.0591 -0.4189 +21491TIP3 H219097 5.966 3.267 1.704 1.7751 0.2877 1.0683 +21492TIP3 OH219098 8.861 1.267 21.140 0.1555 -0.0696 0.8058 +21492TIP3 H119099 8.918 1.344 21.135 -0.0879 0.0689 0.0526 +21492TIP3 H219100 8.911 1.197 21.099 -1.5245 0.8731 -3.3093 +21493TIP3 OH219101 1.586 6.289 21.918 0.4588 0.8657 -0.4949 +21493TIP3 H119102 1.554 6.359 21.975 -1.2179 -1.2579 1.3500 +21493TIP3 H219103 1.682 6.299 21.920 0.3219 2.4019 0.6096 +21494TIP3 OH219104 4.982 10.091 1.785 0.1514 -0.3995 -0.8256 +21494TIP3 H119105 5.027 10.016 1.824 -0.5683 -0.1046 0.6364 +21494TIP3 H219106 5.042 10.123 1.717 2.5723 0.5380 1.5983 +21495TIP3 OH219107 11.609 4.180 19.806 0.7778 0.3081 0.9306 +21495TIP3 H119108 11.553 4.253 19.833 -0.8414 -0.9808 1.2036 +21495TIP3 H219109 11.564 4.141 19.731 2.8185 0.9603 -0.7268 +21496TIP3 OH219110 2.327 7.598 3.087 -0.5759 -0.7558 -0.2677 +21496TIP3 H119111 2.399 7.589 3.025 -0.1257 0.9853 -0.0631 +21496TIP3 H219112 2.270 7.664 3.048 -1.3854 -1.1687 0.1911 +21497TIP3 OH219113 0.940 6.484 19.025 0.0226 0.0335 -0.3229 +21497TIP3 H119114 0.945 6.578 19.006 -1.2480 0.2202 0.1615 +21497TIP3 H219115 1.009 6.470 19.090 -0.9988 1.0429 1.0375 +21498TIP3 OH219116 10.029 4.089 21.899 -0.0578 -0.1328 0.2139 +21498TIP3 H119117 10.101 4.100 21.837 -0.4168 0.1192 -0.1583 +21498TIP3 H219118 9.951 4.081 21.845 -0.3538 -0.0923 0.6289 +21499TIP3 OH219119 2.158 7.367 0.541 -0.4351 -0.3029 0.0558 +21499TIP3 H119120 2.072 7.408 0.534 0.0625 0.7808 0.1104 +21499TIP3 H219121 2.167 7.345 0.634 -1.5776 -2.5513 -0.2957 +21500TIP3 OH219122 5.328 10.429 19.992 -0.8515 0.3856 -0.2597 +21500TIP3 H119123 5.246 10.474 20.013 -2.1639 -2.2408 0.6164 +21500TIP3 H219124 5.302 10.357 19.934 0.3234 -2.0307 1.9924 +21501TIP3 OH219125 8.773 8.849 20.317 0.0080 -0.2442 0.1562 +21501TIP3 H119126 8.820 8.861 20.399 1.9012 -2.7678 -0.4167 +21501TIP3 H219127 8.835 8.875 20.250 -1.4781 1.6928 -0.5608 +21502TIP3 OH219128 6.690 5.279 1.849 0.0372 -0.0353 0.0974 +21502TIP3 H119129 6.724 5.303 1.935 -0.4899 0.2731 0.2234 +21502TIP3 H219130 6.615 5.222 1.868 -1.3162 1.5979 -0.0789 +21503TIP3 OH219131 4.120 3.760 22.085 -0.5967 0.4109 -0.1678 +21503TIP3 H119132 4.134 3.854 22.100 2.5019 0.1612 -0.9027 +21503TIP3 H219133 4.128 3.750 21.990 -0.1255 -0.7085 -0.0134 +21504TIP3 OH219134 9.597 1.081 0.067 -0.4509 0.1149 -0.4090 +21504TIP3 H119135 9.638 0.995 0.082 -1.1914 -0.2820 -0.6276 +21504TIP3 H219136 9.571 1.079 -0.025 0.1536 0.8486 -0.6009 +21505TIP3 OH219137 0.769 5.063 2.586 -0.5300 0.5939 -0.2868 +21505TIP3 H119138 0.775 4.985 2.531 0.2861 0.8329 -0.5453 +21505TIP3 H219139 0.737 5.031 2.670 0.6501 -0.1649 -0.1100 +21506TIP3 OH219140 3.774 11.193 1.517 -0.0411 0.1592 -0.0021 +21506TIP3 H119141 3.722 11.123 1.478 1.3159 -0.6555 -0.4140 +21506TIP3 H219142 3.710 11.254 1.552 -1.2716 -1.8018 1.3327 +21507TIP3 OH219143 10.424 2.115 0.211 0.4877 0.5681 0.3620 +21507TIP3 H119144 10.414 2.062 0.133 -0.3718 1.2248 0.0118 +21507TIP3 H219145 10.418 2.053 0.284 0.5374 0.0596 -0.0676 +21508TIP3 OH219146 8.471 5.232 3.882 -0.2878 0.9935 -0.2602 +21508TIP3 H119147 8.495 5.213 3.972 3.7244 -1.0451 -1.5144 +21508TIP3 H219148 8.530 5.303 3.856 -2.7175 2.9608 -0.8947 +21509TIP3 OH219149 3.021 7.170 20.950 0.2021 0.2839 0.3238 +21509TIP3 H119150 2.985 7.126 21.027 -0.3921 -1.3218 -0.8206 +21509TIP3 H219151 2.944 7.191 20.896 0.7464 -0.7845 -0.9248 +21510TIP3 OH219152 0.149 2.312 22.135 -0.4935 -0.4726 0.1535 +21510TIP3 H119153 0.193 2.253 22.074 -0.8763 1.4284 -2.0871 +21510TIP3 H219154 0.173 2.278 22.222 4.2149 -0.4603 -0.8575 +21511TIP3 OH219155 2.666 0.126 19.767 -0.1778 -0.4474 0.0342 +21511TIP3 H119156 2.670 0.055 19.832 1.8441 -0.9302 -0.5700 +21511TIP3 H219157 2.722 0.097 19.696 1.9140 2.3663 0.3655 +21512TIP3 OH219158 5.255 6.857 3.297 -0.3002 -0.1218 -0.5333 +21512TIP3 H119159 5.233 6.947 3.270 -0.0470 0.1235 0.0653 +21512TIP3 H219160 5.344 6.863 3.329 -0.6820 -0.3497 0.6019 +21513TIP3 OH219161 5.208 2.469 0.997 0.1266 -0.3441 -1.0318 +21513TIP3 H119162 5.217 2.409 1.070 1.1909 -0.4913 -1.2621 +21513TIP3 H219163 5.182 2.414 0.923 0.9026 -0.5119 -1.1946 +21514TIP3 OH219164 8.781 5.614 20.211 -0.0655 0.4331 -0.3032 +21514TIP3 H119165 8.853 5.655 20.259 -0.2824 1.0414 -0.4958 +21514TIP3 H219166 8.768 5.669 20.134 -0.1941 -0.1366 -0.6952 +21515TIP3 OH219167 6.353 3.164 0.779 -0.5603 0.3983 -0.5355 +21515TIP3 H119168 6.345 3.078 0.739 -1.3062 0.6476 -0.9414 +21515TIP3 H219169 6.433 3.159 0.832 -0.3347 -0.3814 -0.9383 +21516TIP3 OH219170 6.284 10.846 19.402 -0.6891 -0.1771 0.2233 +21516TIP3 H119171 6.253 10.781 19.338 -0.5134 1.1441 -1.2645 +21516TIP3 H219172 6.343 10.797 19.459 -1.5790 -1.6101 -0.0220 +21517TIP3 OH219173 4.673 3.254 1.154 -0.1192 0.0937 0.0919 +21517TIP3 H119174 4.644 3.166 1.175 -0.6948 0.1047 -0.6121 +21517TIP3 H219175 4.661 3.262 1.059 -2.0006 1.5849 0.3879 +21518TIP3 OH219176 2.373 9.031 18.914 -0.1621 0.4062 -0.4476 +21518TIP3 H119177 2.317 9.002 18.987 0.0118 0.3174 -0.3499 +21518TIP3 H219178 2.380 9.126 18.925 0.9855 0.2280 0.4486 +21519TIP3 OH219179 9.350 9.428 0.443 0.0319 -0.0655 0.2890 +21519TIP3 H119180 9.428 9.373 0.454 -1.0226 -1.4745 0.9158 +21519TIP3 H219181 9.306 9.393 0.366 0.7674 1.7099 -1.0093 +21520TIP3 OH219182 6.780 9.315 20.874 -0.5003 -0.0492 -0.2880 +21520TIP3 H119183 6.842 9.378 20.911 1.3122 -1.3225 -1.0318 +21520TIP3 H219184 6.717 9.369 20.826 1.6339 1.2080 -1.8694 +21521TIP3 OH219185 9.542 10.680 20.154 0.3837 0.1605 -0.1927 +21521TIP3 H119186 9.536 10.592 20.116 -2.4320 0.2015 -0.0369 +21521TIP3 H219187 9.522 10.739 20.082 0.8303 0.6174 0.0460 +21522TIP3 OH219188 0.256 3.428 2.034 -0.6693 0.2854 -0.1673 +21522TIP3 H119189 0.348 3.402 2.037 -0.5135 0.8001 -0.3194 +21522TIP3 H219190 0.250 3.485 1.957 -1.3669 -0.7012 -0.8763 +21523TIP3 OH219191 0.662 2.110 2.692 -0.3276 -0.3334 0.3209 +21523TIP3 H119192 0.735 2.109 2.755 0.3738 0.4792 -0.4480 +21523TIP3 H219193 0.626 2.022 2.696 1.9027 -1.3757 -0.6253 +21524TIP3 OH219194 4.041 2.826 3.909 0.2211 0.1342 -0.0970 +21524TIP3 H119195 3.989 2.746 3.915 1.1811 -0.4036 1.4775 +21524TIP3 H219196 4.028 2.856 3.818 -0.8389 -1.3079 -0.4547 +21525TIP3 OH219197 11.442 10.860 1.626 0.0605 0.0173 -0.1758 +21525TIP3 H119198 11.530 10.859 1.588 0.0522 -0.0944 -0.1941 +21525TIP3 H219199 11.396 10.931 1.581 0.1306 0.0521 -0.1921 +21526TIP3 OH219200 4.134 3.931 21.129 -0.3725 -0.1296 -0.2541 +21526TIP3 H119201 4.177 4.014 21.108 -1.8658 0.4682 -1.0887 +21526TIP3 H219202 4.137 3.882 21.047 -0.0028 -0.6781 0.0827 +21527TIP3 OH219203 2.859 10.238 20.717 -0.2155 -0.0006 0.0821 +21527TIP3 H119204 2.778 10.275 20.681 -1.5715 -0.3806 2.5689 +21527TIP3 H219205 2.921 10.241 20.644 -2.4171 0.4049 -1.8724 +21528TIP3 OH219206 1.333 6.321 22.329 0.2911 -0.5744 0.5477 +21528TIP3 H119207 1.409 6.289 22.378 1.8626 1.0531 -0.6879 +21528TIP3 H219208 1.334 6.416 22.343 -0.3124 -0.2948 -1.0936 +21529TIP3 OH219209 8.383 6.098 20.541 -0.5063 -0.2884 -0.4409 +21529TIP3 H119210 8.305 6.098 20.596 -1.8229 4.2681 -1.8547 +21529TIP3 H219211 8.437 6.170 20.575 2.4523 -2.2723 -0.5096 +21530TIP3 OH219212 4.133 3.217 0.015 -0.1479 0.3877 0.0183 +21530TIP3 H119213 4.192 3.187 -0.054 0.2075 -0.3764 0.6277 +21530TIP3 H219214 4.171 3.299 0.046 -0.1353 0.5691 -0.4794 +21531TIP3 OH219215 2.431 6.360 20.211 -0.1275 -0.6042 0.0632 +21531TIP3 H119216 2.518 6.357 20.250 -0.5562 -0.8121 1.0530 +21531TIP3 H219217 2.422 6.450 20.180 0.3876 -0.5433 0.0779 +21532TIP3 OH219218 5.251 6.175 3.804 -0.0412 0.1199 0.3596 +21532TIP3 H119219 5.158 6.157 3.791 0.0643 0.0822 -0.3483 +21532TIP3 H219220 5.288 6.183 3.716 0.8093 -0.7948 0.6152 +21533TIP3 OH219221 1.550 11.009 18.998 0.5320 -0.5371 0.3246 +21533TIP3 H119222 1.588 10.990 19.084 -0.4793 0.6341 1.0697 +21533TIP3 H219223 1.521 10.923 18.966 0.9016 -0.9905 1.1660 +21534TIP3 OH219224 8.934 7.228 20.339 0.4217 -0.7841 0.2364 +21534TIP3 H119225 8.988 7.246 20.415 1.0905 -2.0924 0.0983 +21534TIP3 H219226 8.848 7.205 20.375 0.4655 -0.4696 0.5457 +21535TIP3 OH219227 10.688 7.047 2.933 0.9631 -0.1767 -0.0029 +21535TIP3 H119228 10.611 7.063 2.879 0.9421 0.6331 0.2442 +21535TIP3 H219229 10.672 7.097 3.013 2.2039 0.8941 -0.3855 +21536TIP3 OH219230 4.849 5.836 1.597 0.3372 0.6316 0.4396 +21536TIP3 H119231 4.767 5.872 1.629 1.1918 2.1917 0.9926 +21536TIP3 H219232 4.831 5.743 1.581 -0.9008 0.4254 2.7453 +21537TIP3 OH219233 1.148 10.904 1.512 0.1143 0.3155 -0.2172 +21537TIP3 H119234 1.188 10.935 1.430 -0.1472 -0.5881 -0.7051 +21537TIP3 H219235 1.073 10.961 1.526 1.3361 1.8107 0.5179 +21538TIP3 OH219236 5.776 6.908 21.842 0.2012 0.2783 0.0324 +21538TIP3 H119237 5.700 6.889 21.786 -1.2743 -1.4390 2.4483 +21538TIP3 H219238 5.780 7.003 21.844 -2.9070 0.5129 1.0113 +21539TIP3 OH219239 4.858 0.693 0.565 -0.3578 -0.2980 -0.4210 +21539TIP3 H119240 4.794 0.752 0.525 -0.2690 0.4794 0.5639 +21539TIP3 H219241 4.894 0.743 0.638 0.0774 -1.3978 0.1278 +21540TIP3 OH219242 0.820 0.981 1.016 -0.6996 0.2491 -0.5748 +21540TIP3 H119243 0.844 0.889 1.002 1.3934 0.3512 1.7093 +21540TIP3 H219244 0.741 0.977 1.070 0.0389 -0.2337 0.4875 +21541TIP3 OH219245 5.576 3.824 2.454 -0.5468 -0.6334 -0.1564 +21541TIP3 H119246 5.653 3.767 2.462 -1.5705 -2.3184 -1.3625 +21541TIP3 H219247 5.503 3.763 2.440 -1.9022 0.9526 -0.3299 +21542TIP3 OH219248 4.466 2.516 21.444 -0.0147 0.4101 -0.6185 +21542TIP3 H119249 4.421 2.434 21.467 -0.5364 0.4086 -1.5792 +21542TIP3 H219250 4.542 2.518 21.501 -0.6589 -0.1307 0.2946 +21543TIP3 OH219251 7.913 6.177 22.268 -0.0827 0.3327 0.1610 +21543TIP3 H119252 8.003 6.211 22.268 -0.1532 0.5473 1.0572 +21543TIP3 H219253 7.858 6.255 22.265 -0.3254 0.2223 -3.6078 +21544TIP3 OH219254 4.587 5.740 21.074 -0.2018 -0.6958 0.3875 +21544TIP3 H119255 4.541 5.684 21.011 -1.4738 0.3245 0.3616 +21544TIP3 H219256 4.675 5.749 21.039 -1.2014 0.8515 -1.9693 +21545TIP3 OH219257 0.469 2.726 2.155 -0.1582 0.2536 0.1040 +21545TIP3 H119258 0.398 2.732 2.090 -0.9480 0.0339 0.9279 +21545TIP3 H219259 0.545 2.762 2.110 -0.0265 -2.1933 -1.8737 +21546TIP3 OH219260 4.802 8.750 22.411 0.1309 0.2516 -0.2163 +21546TIP3 H119261 4.863 8.816 22.443 -1.0241 1.2058 0.0900 +21546TIP3 H219262 4.750 8.726 22.488 -0.2106 -0.1688 -0.5745 +21547TIP3 OH219263 3.313 4.717 0.322 -0.5053 -0.1513 0.3156 +21547TIP3 H119264 3.368 4.681 0.391 -0.4605 1.0248 0.9171 +21547TIP3 H219265 3.224 4.716 0.359 -0.5642 -0.0289 0.1783 +21548TIP3 OH219266 9.677 1.725 21.606 0.4548 -0.4275 -0.7583 +21548TIP3 H119267 9.657 1.670 21.682 0.7514 0.0737 -0.3066 +21548TIP3 H219268 9.761 1.765 21.629 -0.5952 1.6071 -0.2751 +21549TIP3 OH219269 5.246 4.935 1.792 -0.0388 0.4017 -0.0036 +21549TIP3 H119270 5.314 4.869 1.776 0.0362 0.9493 -2.2902 +21549TIP3 H219271 5.164 4.888 1.777 0.0022 0.7015 -1.2524 +21550TIP3 OH219272 6.269 4.505 0.534 0.4311 -0.5682 -0.2599 +21550TIP3 H119273 6.316 4.587 0.518 -2.2433 0.9687 -0.7799 +21550TIP3 H219274 6.245 4.509 0.627 -0.4486 -0.3290 -0.4926 +21551TIP3 OH219275 10.462 9.600 19.824 -0.5944 0.5746 0.6813 +21551TIP3 H119276 10.444 9.656 19.748 -1.2913 -0.1603 0.2806 +21551TIP3 H219277 10.390 9.617 19.884 -2.5283 -1.9596 -0.6883 +21552TIP3 OH219278 4.463 11.428 1.853 -0.2908 0.7234 -0.4591 +21552TIP3 H119279 4.531 11.361 1.845 0.8681 1.7080 0.7363 +21552TIP3 H219280 4.504 11.507 1.819 -1.0622 1.1960 -0.3073 +21553TIP3 OH219281 1.023 2.968 0.395 -0.0096 -0.2145 0.2341 +21553TIP3 H119282 0.988 2.977 0.306 1.0185 -0.9510 -0.2575 +21553TIP3 H219283 1.096 2.907 0.386 0.7557 0.4930 1.4175 +21554TIP3 OH219284 0.854 3.845 0.170 -0.4201 0.7597 -0.3292 +21554TIP3 H119285 0.774 3.898 0.161 -0.1913 0.7866 -5.2164 +21554TIP3 H219286 0.925 3.907 0.152 0.4155 -0.0056 0.2777 +21555TIP3 OH219287 2.340 7.269 21.305 0.3245 0.2175 -0.5039 +21555TIP3 H119288 2.289 7.209 21.250 0.8014 0.6820 -1.4869 +21555TIP3 H219289 2.276 7.309 21.363 -0.3432 0.3227 -1.2875 +21556TIP3 OH219290 4.335 2.622 19.106 -0.4634 0.0706 0.0390 +21556TIP3 H119291 4.405 2.686 19.093 -1.3351 0.8041 -1.1978 +21556TIP3 H219292 4.376 2.538 19.086 0.4762 0.3116 0.8806 +21557TIP3 OH219293 7.776 1.410 0.201 -0.0846 -0.0055 0.9367 +21557TIP3 H119294 7.794 1.410 0.107 -0.5823 1.3505 0.8158 +21557TIP3 H219295 7.700 1.352 0.210 0.4968 -0.8320 0.6307 +21558TIP3 OH219296 4.100 6.682 0.270 -0.3005 0.2382 -0.1695 +21558TIP3 H119297 4.117 6.724 0.354 -0.5741 -0.1136 0.0649 +21558TIP3 H219298 4.152 6.732 0.207 2.4366 -1.4221 0.6296 +21559TIP3 OH219299 1.260 1.408 0.289 -0.1645 0.6830 -0.4963 +21559TIP3 H119300 1.263 1.467 0.363 0.3194 0.6803 -0.5122 +21559TIP3 H219301 1.275 1.464 0.213 0.1745 0.5602 -0.5211 +21560TIP3 OH219302 4.072 4.390 1.586 -0.1321 0.1061 -0.0088 +21560TIP3 H119303 3.997 4.364 1.533 1.0079 -1.9149 -0.7538 +21560TIP3 H219304 4.057 4.349 1.671 -1.4993 2.5734 1.0315 +21561TIP3 OH219305 7.941 1.551 22.043 0.6552 0.2900 0.7990 +21561TIP3 H119306 7.966 1.467 22.082 -1.1936 -0.3973 0.6009 +21561TIP3 H219307 7.932 1.610 22.117 1.6676 0.2533 0.9672 +21562TIP3 OH219308 3.608 6.616 21.600 -0.7383 -0.7601 0.4035 +21562TIP3 H119309 3.537 6.671 21.567 1.1551 1.0056 -0.9661 +21562TIP3 H219310 3.637 6.566 21.523 2.2787 1.7756 -0.3141 +21563TIP3 OH219311 5.876 3.351 2.128 0.2752 -0.1401 -0.6402 +21563TIP3 H119312 5.823 3.360 2.207 -1.1712 -2.7458 -1.1872 +21563TIP3 H219313 5.938 3.424 2.131 -2.6681 2.5332 0.5854 +21564TIP3 OH219314 2.779 4.778 0.087 0.0435 0.2675 -0.4391 +21564TIP3 H119315 2.740 4.863 0.067 0.9819 0.5951 -0.9168 +21564TIP3 H219316 2.716 4.715 0.054 -1.2638 0.7422 1.0263 +21565TIP3 OH219317 11.136 0.225 3.699 -0.1074 0.1573 -0.5533 +21565TIP3 H119318 11.125 0.132 3.718 -2.4893 -0.3995 -3.7047 +21565TIP3 H219319 11.210 0.228 3.639 0.8043 0.5306 0.5560 +21566TIP3 OH219320 4.617 0.042 0.308 0.3165 0.0930 0.4418 +21566TIP3 H119321 4.580 -0.030 0.258 -0.6265 0.7054 0.2426 +21566TIP3 H219322 4.642 0.107 0.242 0.0777 0.4438 0.6910 +21567TIP3 OH219323 8.801 11.377 0.670 -0.0111 -0.3565 0.0831 +21567TIP3 H119324 8.791 11.282 0.663 0.5106 -0.4421 0.4086 +21567TIP3 H219325 8.716 11.412 0.646 -0.1533 -0.9005 -0.2278 +21568TIP3 OH219326 6.238 7.635 19.332 -0.0921 -0.0377 -0.4302 +21568TIP3 H119327 6.238 7.587 19.415 0.8481 -1.2439 -1.1038 +21568TIP3 H219328 6.149 7.626 19.299 0.0271 -1.1916 -0.4641 +21569TIP3 OH219329 3.235 5.011 2.442 0.0472 0.1160 -0.2591 +21569TIP3 H119330 3.246 4.961 2.361 -2.1799 0.3208 -0.7437 +21569TIP3 H219331 3.164 5.072 2.423 -0.0237 0.6759 1.6291 +21570TIP3 OH219332 7.100 8.959 0.417 0.0096 -0.2642 0.0954 +21570TIP3 H119333 7.106 8.891 0.351 2.5796 -0.4381 0.4159 +21570TIP3 H219334 7.042 9.025 0.379 0.9122 -0.6393 -2.0859 +21571TIP3 OH219335 2.972 8.416 3.439 0.2445 0.0247 0.0228 +21571TIP3 H119336 3.016 8.358 3.501 0.2834 -2.4593 -2.1535 +21571TIP3 H219337 2.920 8.357 3.384 0.1558 2.0847 -2.2599 +21572TIP3 OH219338 0.611 1.591 3.595 -0.2214 0.0289 -0.2422 +21572TIP3 H119339 0.648 1.620 3.678 -0.0665 3.5522 -1.3462 +21572TIP3 H219340 0.526 1.555 3.618 0.5543 -0.7533 1.5711 +21573TIP3 OH219341 10.044 6.442 2.404 0.3614 -0.1230 -0.3116 +21573TIP3 H119342 9.984 6.376 2.438 1.7049 -1.2720 -0.0301 +21573TIP3 H219343 10.092 6.397 2.334 -0.7273 1.4913 -2.2166 +21574TIP3 OH219344 6.769 7.390 2.694 0.3357 0.8079 0.0099 +21574TIP3 H119345 6.782 7.295 2.692 -2.3416 0.3679 -0.9159 +21574TIP3 H219346 6.818 7.420 2.771 -0.2837 -1.6132 1.4490 +21575TIP3 OH219347 8.785 2.864 20.786 -0.2899 -0.0965 0.3027 +21575TIP3 H119348 8.736 2.943 20.760 -0.1285 0.5238 1.7641 +21575TIP3 H219349 8.746 2.794 20.734 -2.6223 0.3998 1.2211 +21576TIP3 OH219350 4.246 5.691 2.558 -0.7124 0.1596 0.4990 +21576TIP3 H119351 4.270 5.766 2.503 -2.3841 1.4166 1.3987 +21576TIP3 H219352 4.309 5.693 2.629 -0.1728 0.1266 0.0312 +21577TIP3 OH219353 0.974 9.281 20.272 -0.3518 0.2548 -0.2145 +21577TIP3 H119354 1.011 9.213 20.216 -1.4315 -1.9001 1.5456 +21577TIP3 H219355 0.896 9.312 20.225 1.2814 1.9332 -2.0267 +21578TIP3 OH219356 5.694 6.824 3.073 -0.4214 0.1876 -0.0368 +21578TIP3 H119357 5.789 6.832 3.067 -0.5527 0.4777 -2.8380 +21578TIP3 H219358 5.662 6.914 3.073 -0.7075 0.1511 2.5116 +21579TIP3 OH219359 9.622 3.209 0.604 -0.2426 0.1980 0.0321 +21579TIP3 H119360 9.633 3.303 0.590 1.0005 -0.0074 -0.4897 +21579TIP3 H219361 9.591 3.176 0.519 -1.7223 0.2594 0.5108 +21580TIP3 OH219362 9.411 6.832 2.926 0.0369 0.4019 -0.6155 +21580TIP3 H119363 9.479 6.766 2.937 1.0678 1.1764 -2.1422 +21580TIP3 H219364 9.458 6.915 2.920 -0.9764 0.8959 -2.3146 +21581TIP3 OH219365 10.850 0.427 2.925 -0.2730 0.0510 -0.6844 +21581TIP3 H119366 10.759 0.439 2.950 -0.4775 -0.1156 -1.3265 +21581TIP3 H219367 10.850 0.433 2.829 0.6583 1.8220 -0.6033 +21582TIP3 OH219368 10.974 6.035 4.090 0.4382 0.4086 -0.0074 +21582TIP3 H119369 10.966 5.943 4.062 1.7661 0.1129 0.4875 +21582TIP3 H219370 10.900 6.049 4.148 -0.2773 -0.0858 -0.7794 +21583TIP3 OH219371 7.976 2.847 3.309 0.2178 -1.1233 0.7604 +21583TIP3 H119372 7.943 2.867 3.221 -0.3232 -4.3498 0.0975 +21583TIP3 H219373 8.066 2.820 3.295 0.8364 0.3712 1.5690 +21584TIP3 OH219374 10.066 5.410 3.834 0.6090 0.0154 -1.1068 +21584TIP3 H119375 10.041 5.320 3.812 -0.4231 -0.2950 1.0791 +21584TIP3 H219376 10.161 5.407 3.839 0.5329 -1.7094 1.4847 +21585TIP3 OH219377 1.222 9.937 0.086 0.1561 0.3791 -0.0674 +21585TIP3 H119378 1.212 10.010 0.147 -0.3965 0.3284 -0.0930 +21585TIP3 H219379 1.132 9.912 0.062 0.3210 1.9942 -2.8211 +21586TIP3 OH219380 1.531 4.315 19.770 0.5427 -0.6477 0.2898 +21586TIP3 H119381 1.608 4.338 19.822 0.5709 0.1312 -0.0742 +21586TIP3 H219382 1.559 4.240 19.718 1.2122 -0.1196 -0.1429 +21587TIP3 OH219383 0.545 9.225 2.530 0.3711 0.5031 0.2429 +21587TIP3 H119384 0.591 9.186 2.604 0.7648 0.3558 -0.0762 +21587TIP3 H219385 0.508 9.150 2.483 1.0099 0.5169 -0.2946 +21588TIP3 OH219386 2.425 8.331 20.518 -0.4433 0.0623 -0.0194 +21588TIP3 H119387 2.510 8.324 20.561 -1.1883 1.3231 1.7921 +21588TIP3 H219388 2.410 8.244 20.480 1.7330 -0.1087 -0.6250 +21589TIP3 OH219389 8.372 3.590 2.444 0.1324 0.8206 -0.6852 +21589TIP3 H119390 8.325 3.520 2.398 -2.5859 2.2863 -0.3343 +21589TIP3 H219391 8.443 3.614 2.384 0.4071 -1.3791 -1.3388 +21590TIP3 OH219392 2.394 6.197 1.373 0.2247 0.2297 0.4326 +21590TIP3 H119393 2.430 6.112 1.397 -1.1226 0.0883 2.0915 +21590TIP3 H219394 2.470 6.254 1.363 1.1055 -1.0185 -0.1751 +21591TIP3 OH219395 3.682 1.324 2.481 -0.2913 0.2573 -0.2708 +21591TIP3 H119396 3.675 1.341 2.387 -0.0096 1.2563 -0.1242 +21591TIP3 H219397 3.706 1.409 2.519 0.3394 -0.3010 0.6136 +21592TIP3 OH219398 5.573 10.753 2.721 -0.3346 0.2902 0.0755 +21592TIP3 H119399 5.553 10.662 2.744 -0.2331 -1.0536 -4.3422 +21592TIP3 H219400 5.667 10.754 2.704 -0.4333 1.1030 -0.4581 +21593TIP3 OH219401 7.079 6.864 0.606 -0.2609 0.2152 -0.1259 +21593TIP3 H119402 7.043 6.920 0.675 1.5034 1.3481 -0.0728 +21593TIP3 H219403 7.041 6.898 0.525 -0.6738 0.2566 0.0824 +21594TIP3 OH219404 5.437 3.420 21.289 -0.2103 -0.0245 0.0760 +21594TIP3 H119405 5.369 3.353 21.297 -0.2104 0.0727 0.9836 +21594TIP3 H219406 5.518 3.375 21.313 -0.5197 0.8395 3.2171 +21595TIP3 OH219407 6.901 10.895 19.737 0.2403 0.2201 -0.3655 +21595TIP3 H119408 6.814 10.857 19.747 -0.0584 0.9229 -0.2096 +21595TIP3 H219409 6.952 10.857 19.808 -0.4234 1.1297 0.6260 +21596TIP3 OH219410 3.392 11.555 21.503 -0.1096 0.0791 0.0076 +21596TIP3 H119411 3.372 11.476 21.554 0.0974 0.1410 0.1880 +21596TIP3 H219412 3.437 11.521 21.425 0.8771 0.0831 0.5584 +21597TIP3 OH219413 6.085 9.747 2.658 -0.0858 -0.0579 -0.1805 +21597TIP3 H119414 6.079 9.825 2.713 2.1226 -0.2905 0.4837 +21597TIP3 H219415 6.109 9.677 2.718 1.2936 -0.5421 -1.2298 +21598TIP3 OH219416 0.581 4.315 0.697 0.3127 0.4604 0.0011 +21598TIP3 H119417 0.652 4.314 0.761 0.1418 0.0573 0.1890 +21598TIP3 H219418 0.507 4.273 0.742 -0.0463 0.8786 -0.1888 +21599TIP3 OH219419 1.002 3.639 19.158 -0.3423 0.5839 0.2750 +21599TIP3 H119420 0.941 3.566 19.152 -0.9940 1.2270 -2.6681 +21599TIP3 H219421 0.956 3.705 19.208 -1.2535 0.2949 -0.1629 +21600TIP3 OH219422 2.383 1.818 1.571 0.4392 0.3905 -0.6505 +21600TIP3 H119423 2.389 1.905 1.532 0.8130 0.8951 0.4779 +21600TIP3 H219424 2.290 1.808 1.593 0.7569 1.6825 1.6751 +21601TIP3 OH219425 2.717 10.118 20.169 0.0772 0.0871 0.1079 +21601TIP3 H119426 2.713 10.111 20.264 -1.0374 1.1403 0.1610 +21601TIP3 H219427 2.691 10.208 20.150 0.5794 -0.0124 -1.1832 +21602TIP3 OH219428 5.762 8.628 20.705 -0.3166 0.1048 0.1861 +21602TIP3 H119429 5.676 8.664 20.730 -0.8694 -1.5254 0.7508 +21602TIP3 H219430 5.816 8.706 20.690 -1.8409 1.1814 -0.0449 +21603TIP3 OH219431 0.458 8.410 21.864 -0.3240 -0.1480 -0.0466 +21603TIP3 H119432 0.533 8.390 21.806 -0.1416 1.3715 -0.3649 +21603TIP3 H219433 0.465 8.345 21.934 0.6906 -0.6944 -0.6212 +21604TIP3 OH219434 2.975 10.297 22.505 -0.3212 0.2085 -0.8270 +21604TIP3 H119435 3.042 10.315 22.439 0.6189 0.4210 0.1577 +21604TIP3 H219436 3.024 10.276 22.584 -1.4195 0.8708 0.0631 +21605TIP3 OH219437 11.115 4.130 19.457 0.4343 -0.1395 -0.0240 +21605TIP3 H119438 11.099 4.063 19.524 -3.4166 -0.6597 -1.2281 +21605TIP3 H219439 11.182 4.090 19.400 0.4347 -1.6432 0.9612 +21606TIP3 OH219440 7.192 5.164 1.163 -0.2941 0.0215 0.5167 +21606TIP3 H119441 7.261 5.105 1.195 -0.2282 -0.4676 -0.4991 +21606TIP3 H219442 7.238 5.245 1.142 0.2178 -0.6751 -1.2596 +21607TIP3 OH219443 2.849 7.543 0.565 0.3161 0.4281 -0.3275 +21607TIP3 H119444 2.785 7.479 0.534 -1.1181 0.8785 1.5338 +21607TIP3 H219445 2.872 7.515 0.654 0.3495 1.9683 0.1890 +21608TIP3 OH219446 6.041 5.548 1.562 0.0126 0.7657 0.1770 +21608TIP3 H119447 5.973 5.496 1.606 -1.1021 2.0286 0.0360 +21608TIP3 H219448 6.079 5.602 1.632 0.5100 0.4285 0.1647 +21609TIP3 OH219449 11.278 6.488 2.163 -0.1175 0.3591 0.2785 +21609TIP3 H119450 11.342 6.467 2.231 -0.2523 1.4210 0.7580 +21609TIP3 H219451 11.200 6.439 2.188 0.2156 -0.2211 0.1979 +21610TIP3 OH219452 3.364 7.823 0.454 0.4843 -0.1297 -0.2794 +21610TIP3 H119453 3.414 7.794 0.378 -1.0355 0.6318 -1.5960 +21610TIP3 H219454 3.297 7.882 0.420 -1.5535 -1.3261 1.3645 +21611TIP3 OH219455 8.152 11.183 19.977 -0.3801 -0.2735 -0.6719 +21611TIP3 H119456 8.084 11.220 19.920 0.2200 -0.1171 -1.2987 +21611TIP3 H219457 8.234 11.200 19.931 0.0964 -0.3906 0.1139 +21612TIP3 OH219458 9.083 0.610 20.640 -0.2514 -0.7897 -0.8004 +21612TIP3 H119459 9.003 0.647 20.603 0.3385 2.2146 0.6150 +21612TIP3 H219460 9.142 0.599 20.564 -0.5354 1.1027 -1.3363 +21613TIP3 OH219461 0.998 11.292 2.389 0.3878 0.1601 0.4001 +21613TIP3 H119462 0.919 11.346 2.386 1.3106 1.5427 -0.1719 +21613TIP3 H219463 1.009 11.260 2.299 0.1178 -0.5995 0.6279 +21614TIP3 OH219464 5.002 1.030 3.779 0.3743 0.1475 0.3347 +21614TIP3 H119465 4.988 1.093 3.708 1.6091 -0.1471 -0.2011 +21614TIP3 H219466 5.049 1.079 3.846 0.8147 -0.0332 0.1660 +21615TIP3 OH219467 1.063 4.024 2.580 0.1480 0.7071 0.3512 +21615TIP3 H119468 1.032 4.099 2.529 0.0897 1.1195 0.9755 +21615TIP3 H219469 1.118 3.975 2.520 1.1434 1.8792 0.2628 +21616TIP3 OH219470 5.082 11.055 1.118 0.0940 -0.3411 -0.1741 +21616TIP3 H119471 5.061 11.148 1.106 0.3257 -0.4346 -1.3251 +21616TIP3 H219472 5.136 11.032 1.043 -2.5750 -2.2066 -1.7175 +21617TIP3 OH219473 2.286 6.811 21.525 -0.0667 -0.0103 -0.3537 +21617TIP3 H119474 2.276 6.899 21.562 1.1527 0.0752 -0.1671 +21617TIP3 H219475 2.211 6.762 21.558 -0.5192 0.8429 -0.0951 +21618TIP3 OH219476 2.683 10.686 21.929 0.1531 -0.1971 -0.5440 +21618TIP3 H119477 2.626 10.625 21.974 2.9928 -2.9068 -0.3037 +21618TIP3 H219478 2.698 10.757 21.991 -1.5714 -0.2558 -0.0281 +21619TIP3 OH219479 8.808 2.525 1.276 0.0083 0.1678 0.4800 +21619TIP3 H119480 8.785 2.469 1.350 -1.8765 0.7500 0.3948 +21619TIP3 H219481 8.820 2.612 1.314 0.7838 0.1403 0.3214 +21620TIP3 OH219482 3.009 7.122 22.146 -0.3984 0.4181 -0.2404 +21620TIP3 H119483 2.943 7.191 22.145 -0.9328 -0.0825 -1.0170 +21620TIP3 H219484 3.022 7.100 22.053 0.4508 0.1312 -0.0564 +21621TIP3 OH219485 7.297 4.952 0.546 0.3198 0.3605 -0.1185 +21621TIP3 H119486 7.269 5.031 0.500 -0.7590 -0.1883 -0.4435 +21621TIP3 H219487 7.316 4.981 0.635 -2.2098 0.6834 0.4161 +21622TIP3 OH219488 10.694 2.856 1.179 -0.0281 0.4109 -0.6217 +21622TIP3 H119489 10.613 2.808 1.160 -0.9165 1.3264 0.6546 +21622TIP3 H219490 10.740 2.861 1.095 -0.2219 -2.0187 -0.9439 +21623TIP3 OH219491 0.610 0.945 18.171 -0.0204 0.1726 0.5807 +21623TIP3 H119492 0.522 0.973 18.145 -0.0912 -0.0219 0.6126 +21623TIP3 H219493 0.596 0.893 18.250 -0.0894 -1.5720 -0.5384 +21624TIP3 OH219494 3.011 5.639 2.547 -0.3373 -0.2784 -0.2226 +21624TIP3 H119495 2.925 5.635 2.589 -1.3300 1.7187 -1.8714 +21624TIP3 H219496 3.070 5.599 2.610 -2.2431 -0.4359 1.5930 +21625TIP3 OH219497 0.436 7.330 22.336 0.5337 0.6573 -0.1904 +21625TIP3 H119498 0.449 7.319 22.431 0.5056 -2.2545 -0.4197 +21625TIP3 H219499 0.520 7.363 22.304 1.1161 0.0768 0.6792 +21626TIP3 OH219500 5.656 1.772 0.396 -0.1048 -0.8000 0.5306 +21626TIP3 H119501 5.683 1.682 0.411 -1.4906 -1.4426 -0.6120 +21626TIP3 H219502 5.735 1.824 0.410 0.6362 -2.1473 1.5106 +21627TIP3 OH219503 6.244 8.121 3.106 0.2495 -0.7322 -0.4892 +21627TIP3 H119504 6.262 8.123 3.012 1.7703 -0.6244 -0.2279 +21627TIP3 H219505 6.216 8.032 3.124 1.9270 -1.3481 -0.7454 +21628TIP3 OH219506 3.376 10.163 20.363 -0.4049 0.6236 0.0401 +21628TIP3 H119507 3.464 10.167 20.401 -0.7746 0.1784 0.9571 +21628TIP3 H219508 3.319 10.140 20.436 -1.0748 -0.6677 -0.8428 +21629TIP3 OH219509 4.010 8.557 21.694 -0.1239 -0.0706 -0.1528 +21629TIP3 H119510 4.090 8.610 21.694 -0.7002 0.8660 -1.8039 +21629TIP3 H219511 3.939 8.620 21.685 -0.9992 -0.9688 0.2533 +21630TIP3 OH219512 1.523 8.594 20.409 -0.0039 -0.1194 0.1951 +21630TIP3 H119513 1.578 8.523 20.376 2.0296 0.8002 1.4167 +21630TIP3 H219514 1.434 8.566 20.389 0.7287 -2.8438 0.2698 +21631TIP3 OH219515 4.343 4.889 20.345 0.0845 -0.2454 -0.1735 +21631TIP3 H119516 4.344 4.794 20.353 -0.9322 -0.3137 -0.7018 +21631TIP3 H219517 4.260 4.909 20.301 0.0238 0.9258 0.4310 +21632TIP3 OH219518 7.203 5.846 20.131 0.4339 0.0366 -0.2763 +21632TIP3 H119519 7.235 5.936 20.133 3.7474 -1.0135 1.2420 +21632TIP3 H219520 7.172 5.834 20.041 -2.4259 3.2630 0.0700 +21633TIP3 OH219521 5.159 7.983 0.929 -0.4289 -0.5424 0.5266 +21633TIP3 H119522 5.157 8.022 1.017 0.7695 1.1350 -0.1272 +21633TIP3 H219523 5.086 7.921 0.929 0.4510 -1.7565 3.2013 +21634TIP3 OH219524 5.022 2.345 22.266 0.5991 -0.5007 -0.2826 +21634TIP3 H119525 5.063 2.292 22.198 -0.7655 -0.6340 -1.0183 +21634TIP3 H219526 4.928 2.329 22.257 0.3598 -0.4053 1.5270 +21635TIP3 OH219527 9.097 6.459 0.697 -0.1545 -0.1883 0.2738 +21635TIP3 H119528 9.097 6.553 0.713 1.0064 0.0634 -0.9741 +21635TIP3 H219529 9.137 6.449 0.610 -2.6615 -1.6498 -0.8449 +21636TIP3 OH219530 6.967 1.748 22.253 0.3379 -0.1558 -0.1666 +21636TIP3 H119531 6.931 1.733 22.340 -0.2756 2.1742 0.0492 +21636TIP3 H219532 7.060 1.768 22.268 -0.0842 1.7247 0.1675 +21637TIP3 OH219533 4.506 0.225 1.631 0.2454 -0.3285 0.6088 +21637TIP3 H119534 4.440 0.285 1.665 -0.5363 -0.5938 -0.3925 +21637TIP3 H219535 4.538 0.178 1.708 0.0148 0.5274 1.2399 +21638TIP3 OH219536 4.100 7.793 2.847 -0.5694 -0.3769 0.5281 +21638TIP3 H119537 4.016 7.840 2.844 0.9193 2.4452 -1.2531 +21638TIP3 H219538 4.138 7.817 2.931 -0.9923 -0.5761 0.7756 +21639TIP3 OH219539 0.820 5.322 2.699 -0.3785 -0.2015 -0.5540 +21639TIP3 H119540 0.847 5.282 2.781 1.4296 0.3178 -0.8483 +21639TIP3 H219541 0.785 5.249 2.647 -1.4554 -0.5439 0.6121 +21640TIP3 OH219542 9.373 2.353 0.468 -0.3389 -0.5292 0.1276 +21640TIP3 H119543 9.399 2.435 0.427 -0.1560 -0.5550 0.1895 +21640TIP3 H219544 9.390 2.366 0.562 -2.5273 0.2172 0.4692 +21641TIP3 OH219545 11.110 5.891 2.496 0.2167 -0.5993 -0.2057 +21641TIP3 H119546 11.147 5.972 2.531 -0.7298 -0.3639 0.2993 +21641TIP3 H219547 11.047 5.864 2.562 -0.3103 -1.1215 -0.9129 +21642TIP3 OH219548 9.086 4.066 19.722 -0.9447 -0.2157 0.0385 +21642TIP3 H119549 9.134 4.004 19.667 -1.5641 0.8344 -1.7785 +21642TIP3 H219550 8.998 4.069 19.684 -1.0922 1.3278 0.4315 +21643TIP3 OH219551 7.976 4.281 22.025 -0.0062 -0.6338 0.2961 +21643TIP3 H119552 8.001 4.237 21.943 -0.6801 -0.4290 -0.0308 +21643TIP3 H219553 7.951 4.369 21.998 -1.3737 -0.9186 0.5363 +21644TIP3 OH219554 10.387 6.605 3.798 0.5068 0.8391 0.0433 +21644TIP3 H119555 10.383 6.585 3.891 0.8715 1.1438 0.1289 +21644TIP3 H219556 10.406 6.699 3.795 0.9252 0.7472 -0.3339 +21645TIP3 OH219557 2.891 4.906 22.316 0.2020 -0.1183 0.1998 +21645TIP3 H119558 2.949 4.839 22.352 -0.4410 -1.0082 -0.3472 +21645TIP3 H219559 2.809 4.895 22.364 -0.2244 -0.4035 -0.5694 +21646TIP3 OH219560 11.346 9.160 18.672 0.1792 0.0993 0.3560 +21646TIP3 H119561 11.321 9.229 18.610 -0.6727 0.8408 1.4670 +21646TIP3 H219562 11.375 9.087 18.617 -0.7411 0.6453 -0.9063 +21647TIP3 OH219563 6.327 5.287 2.594 -0.0734 -0.3451 -0.3977 +21647TIP3 H119564 6.236 5.309 2.613 -0.0890 -0.5787 -0.1883 +21647TIP3 H219565 6.351 5.344 2.522 -0.1509 0.2539 0.0413 +21648TIP3 OH219566 6.970 0.494 19.174 0.3511 0.1521 0.2817 +21648TIP3 H119567 6.926 0.546 19.107 0.6380 0.4144 0.2926 +21648TIP3 H219568 6.901 0.439 19.212 0.2753 -0.3604 -0.5681 +21649TIP3 OH219569 9.803 1.841 21.077 -0.0516 0.0700 0.0941 +21649TIP3 H119570 9.805 1.756 21.122 0.3433 2.1519 4.5148 +21649TIP3 H219571 9.870 1.893 21.121 -0.9226 3.0260 -1.7850 +21650TIP3 OH219572 7.057 5.127 0.539 -0.3390 0.0499 -0.7562 +21650TIP3 H119573 6.966 5.114 0.510 -0.0955 -2.2464 -0.7308 +21650TIP3 H219574 7.108 5.128 0.458 -0.1714 -1.3097 -0.7025 +21651TIP3 OH219575 7.405 4.534 0.233 -0.3603 0.0954 -0.3409 +21651TIP3 H119576 7.444 4.502 0.153 0.8270 3.1744 -1.1545 +21651TIP3 H219577 7.460 4.609 0.258 -2.8941 1.5931 1.1888 +21652TIP3 OH219578 6.710 9.539 21.149 -0.2510 -0.3473 -0.0145 +21652TIP3 H119579 6.778 9.573 21.207 0.8545 -1.7803 -0.4097 +21652TIP3 H219580 6.720 9.589 21.068 0.2508 -0.4634 -0.0247 +21653TIP3 OH219581 3.291 6.348 22.541 0.9373 0.1641 -0.0355 +21653TIP3 H119582 3.365 6.331 22.482 -0.4396 0.1050 -1.8140 +21653TIP3 H219583 3.214 6.328 22.489 -0.3413 -0.6305 2.0657 +21654TIP3 OH219584 6.674 7.739 2.475 -0.5064 -0.2354 -0.1807 +21654TIP3 H119585 6.608 7.686 2.520 -0.2566 -0.2529 0.1799 +21654TIP3 H219586 6.672 7.709 2.384 -0.8378 -0.3911 -0.1219 +21655TIP3 OH219587 9.671 4.575 0.815 0.1486 -0.2270 -0.3654 +21655TIP3 H119588 9.582 4.544 0.828 -0.6738 1.1884 -2.2058 +21655TIP3 H219589 9.669 4.666 0.845 0.9738 -0.1865 -0.4137 +21656TIP3 OH219590 9.404 11.424 19.863 0.3368 0.0955 0.3211 +21656TIP3 H119591 9.347 11.352 19.835 0.4545 -0.5026 1.5769 +21656TIP3 H219592 9.490 11.400 19.830 0.3151 -0.1783 0.4579 +21657TIP3 OH219593 0.119 10.023 20.093 -0.0866 -0.2568 0.0660 +21657TIP3 H119594 0.082 10.071 20.166 0.0574 -0.8737 0.5561 +21657TIP3 H219595 0.187 10.081 20.057 -1.8978 1.1522 -1.2409 +21658TIP3 OH219596 2.107 7.471 2.429 0.4593 -0.6191 0.2250 +21658TIP3 H119597 2.158 7.479 2.347 0.7043 -0.2486 0.4066 +21658TIP3 H219598 2.089 7.562 2.454 0.4630 -0.7279 0.6301 +21659TIP3 OH219599 8.141 4.338 2.056 -0.3343 -0.5516 -0.2411 +21659TIP3 H119600 8.217 4.285 2.082 -0.2671 -0.6446 -0.6139 +21659TIP3 H219601 8.089 4.346 2.136 -0.4905 -1.4203 -0.2412 +21660TIP3 OH219602 0.566 4.475 19.065 0.5427 0.0785 0.1544 +21660TIP3 H119603 0.644 4.420 19.062 0.9643 0.5268 1.7813 +21660TIP3 H219604 0.594 4.554 19.111 -0.4698 0.9557 -0.6931 +21661TIP3 OH219605 11.032 9.904 1.261 0.3016 -0.1523 0.0961 +21661TIP3 H119606 10.995 9.972 1.205 0.6241 0.5379 0.7027 +21661TIP3 H219607 11.114 9.878 1.218 0.0424 -0.3644 -0.2794 +21662TIP3 OH219608 10.436 10.488 21.499 -0.0071 -0.5969 -0.4238 +21662TIP3 H119609 10.344 10.505 21.480 0.4069 1.1808 -0.9358 +21662TIP3 H219610 10.437 10.396 21.528 -1.7024 -1.1335 -1.8935 +21663TIP3 OH219611 10.434 6.237 0.581 0.0182 -0.6260 -0.2079 +21663TIP3 H119612 10.400 6.162 0.629 -0.9408 -1.0737 -1.5101 +21663TIP3 H219613 10.365 6.303 0.587 0.2651 -0.3642 -0.2315 +21664TIP3 OH219614 2.851 7.776 19.843 0.6495 0.2372 -0.4585 +21664TIP3 H119615 2.777 7.837 19.847 1.0774 0.7877 -0.7769 +21664TIP3 H219616 2.882 7.781 19.753 -0.3085 -1.6934 -0.9548 +21665TIP3 OH219617 9.107 8.497 19.398 -0.1724 -0.4394 -0.0083 +21665TIP3 H119618 9.130 8.528 19.486 -0.9651 -0.6286 0.2799 +21665TIP3 H219619 9.183 8.518 19.344 1.2649 -2.3184 1.1861 +21666TIP3 OH219620 6.400 6.266 19.437 0.5475 0.0179 0.2889 +21666TIP3 H119621 6.402 6.285 19.343 1.4946 1.1992 0.5222 +21666TIP3 H219622 6.423 6.173 19.443 0.1156 -0.1635 -0.6565 +21667TIP3 OH219623 1.271 3.272 20.474 0.0513 0.2259 0.2488 +21667TIP3 H119624 1.311 3.289 20.560 1.0236 -2.4394 0.4279 +21667TIP3 H219625 1.344 3.243 20.419 -1.1160 -1.9175 -0.2829 +21668TIP3 OH219626 4.126 6.072 3.915 0.1804 0.4670 0.4226 +21668TIP3 H119627 4.155 5.982 3.901 1.0318 0.8087 -0.0662 +21668TIP3 H219628 4.204 6.118 3.945 -0.7470 0.5672 2.8874 +21669TIP3 OH219629 3.626 5.929 0.288 -0.8660 -0.0747 -0.2489 +21669TIP3 H119630 3.551 5.987 0.298 -0.9832 0.1035 -1.8344 +21669TIP3 H219631 3.593 5.856 0.236 -0.3281 -0.8040 0.4078 +21670TIP3 OH219632 5.601 11.543 2.273 -0.6433 0.6444 0.4785 +21670TIP3 H119633 5.645 11.527 2.189 -1.0397 0.4960 0.2998 +21670TIP3 H219634 5.673 11.559 2.334 -0.3791 1.7893 -0.0993 +21671TIP3 OH219635 8.170 1.106 2.748 -0.2529 0.1557 0.3463 +21671TIP3 H119636 8.170 1.194 2.710 -1.0936 0.2488 0.5392 +21671TIP3 H219637 8.098 1.060 2.704 1.7715 -1.3065 -1.6342 +21672TIP3 OH219638 3.956 5.268 0.583 -0.5213 0.0236 -0.2383 +21672TIP3 H119639 3.883 5.326 0.561 -1.1527 -0.8967 -0.6508 +21672TIP3 H219640 3.925 5.181 0.560 0.4006 -0.4898 0.3878 +21673TIP3 OH219641 4.657 2.624 0.215 -0.4999 -0.4236 0.1660 +21673TIP3 H119642 4.717 2.592 0.283 2.1124 1.5733 -1.0314 +21673TIP3 H219643 4.599 2.685 0.261 2.2561 2.1558 0.5478 +21674TIP3 OH219644 7.484 10.240 1.453 -0.1241 -0.2277 0.3578 +21674TIP3 H119645 7.396 10.277 1.466 0.5552 0.7013 2.7579 +21674TIP3 H219646 7.527 10.251 1.537 1.7772 -2.1910 -0.2891 +21675TIP3 OH219647 4.465 6.620 2.603 -0.0583 -0.3252 -0.0021 +21675TIP3 H119648 4.520 6.591 2.531 0.6113 1.2650 -0.1754 +21675TIP3 H219649 4.426 6.702 2.571 -1.1989 -0.5480 0.7594 +21676TIP3 OH219650 6.393 9.684 -0.014 0.3382 0.2773 -0.2009 +21676TIP3 H119651 6.431 9.676 0.074 -2.4296 1.2068 1.1961 +21676TIP3 H219652 6.426 9.767 -0.047 0.1996 0.6845 0.6481 +21677TIP3 OH219653 1.463 10.610 0.382 0.5813 -0.0953 -0.2822 +21677TIP3 H119654 1.470 10.515 0.370 0.5725 -0.2106 0.5973 +21677TIP3 H219655 1.544 10.634 0.428 0.7792 0.3891 -0.8785 +21678TIP3 OH219656 6.362 10.270 1.315 -0.0195 -0.1552 0.7147 +21678TIP3 H119657 6.383 10.355 1.351 1.4134 0.7671 -2.0085 +21678TIP3 H219658 6.443 10.219 1.322 -0.2378 -0.5494 0.4625 +21679TIP3 OH219659 2.904 2.526 0.811 -0.1508 -0.3794 0.5263 +21679TIP3 H119660 2.850 2.544 0.734 1.0201 -0.8722 -0.4468 +21679TIP3 H219661 2.937 2.437 0.797 -0.1077 -0.5710 1.7269 +21680TIP3 OH219662 7.443 3.519 20.234 0.5010 0.1288 -0.6427 +21680TIP3 H119663 7.432 3.580 20.161 -0.3501 1.8700 0.8489 +21680TIP3 H219664 7.368 3.460 20.227 1.0695 -0.4870 -1.8284 +21681TIP3 OH219665 4.841 7.291 0.220 -0.0909 0.1143 -0.0460 +21681TIP3 H119666 4.855 7.249 0.135 -1.0263 1.2389 -0.7768 +21681TIP3 H219667 4.764 7.247 0.256 -1.1138 1.2082 -0.8432 +21682TIP3 OH219668 4.580 5.463 0.534 -0.5006 0.2002 -0.5516 +21682TIP3 H119669 4.529 5.430 0.608 0.8621 -1.1376 -0.1658 +21682TIP3 H219670 4.575 5.395 0.468 -0.5267 0.7597 -1.1377 +21683TIP3 OH219671 10.300 8.189 20.943 -0.3021 -0.3075 0.6831 +21683TIP3 H119672 10.301 8.094 20.953 3.1024 -0.3422 1.1036 +21683TIP3 H219673 10.346 8.205 20.861 -1.4479 1.0271 0.2482 +21684TIP3 OH219674 0.658 9.327 19.662 -0.2147 -0.3759 -0.4242 +21684TIP3 H119675 0.613 9.353 19.742 -0.3955 -0.0969 -0.6192 +21684TIP3 H219676 0.751 9.337 19.683 -0.2805 0.9177 -0.6553 +21685TIP3 OH219677 10.170 8.517 3.271 0.5975 -0.4616 -0.3577 +21685TIP3 H119678 10.138 8.476 3.352 0.6211 1.9513 0.9493 +21685TIP3 H219679 10.265 8.524 3.283 0.6379 -0.3242 -0.7376 +21686TIP3 OH219680 10.688 4.922 3.313 -0.2397 0.5540 0.6184 +21686TIP3 H119681 10.783 4.929 3.319 -0.3745 2.5496 1.1399 +21686TIP3 H219682 10.670 4.915 3.219 0.4142 0.1265 0.5193 +21687TIP3 OH219683 0.928 10.026 0.172 -0.1359 -0.2272 0.3903 +21687TIP3 H119684 0.913 9.945 0.124 0.8922 -0.1261 -0.1158 +21687TIP3 H219685 1.019 10.023 0.199 0.3489 1.3932 -0.8807 +21688TIP3 OH219686 11.181 9.173 20.744 0.2316 0.0843 -0.4465 +21688TIP3 H119687 11.274 9.167 20.765 0.1882 -0.6523 -0.4449 +21688TIP3 H219688 11.179 9.211 20.656 0.4746 1.4577 0.1245 +21689TIP3 OH219689 10.158 5.403 19.335 -0.4344 0.7897 0.2548 +21689TIP3 H119690 10.211 5.445 19.267 -0.4906 -0.5514 -0.6454 +21689TIP3 H219691 10.148 5.312 19.306 -3.0505 0.9189 0.5170 +21690TIP3 OH219692 1.019 1.740 3.239 0.0570 -0.1532 -0.3156 +21690TIP3 H119693 1.029 1.649 3.267 1.3899 -0.0458 -0.3585 +21690TIP3 H219694 1.078 1.748 3.163 1.1585 1.1218 0.6354 +21691TIP3 OH219695 5.434 3.615 2.368 0.2243 -0.1564 -0.7373 +21691TIP3 H119696 5.410 3.566 2.290 0.1118 0.2856 -0.9836 +21691TIP3 H219697 5.417 3.556 2.441 0.7674 -0.7365 -1.0755 +21692TIP3 OH219698 3.363 10.946 19.948 0.1164 -1.1238 -0.5644 +21692TIP3 H119699 3.275 10.935 19.912 0.3165 0.6482 -1.7242 +21692TIP3 H219700 3.366 11.038 19.975 1.8149 -0.9949 -1.1043 +21693TIP3 OH219701 1.716 8.347 0.441 0.3234 -0.1347 -0.1345 +21693TIP3 H119702 1.741 8.383 0.355 -2.7468 0.1057 -1.0516 +21693TIP3 H219703 1.663 8.417 0.481 0.0466 -1.0131 1.0809 +21694TIP3 OH219704 5.069 5.102 1.151 0.0496 -0.3608 -0.3561 +21694TIP3 H119705 5.031 5.032 1.204 -0.9095 0.5157 0.1520 +21694TIP3 H219706 5.162 5.079 1.144 0.5864 0.2194 3.0358 +21695TIP3 OH219707 4.503 1.239 1.841 -0.6616 -0.0212 0.1472 +21695TIP3 H119708 4.592 1.250 1.876 0.0705 -3.0276 -0.5068 +21695TIP3 H219709 4.447 1.239 1.919 0.0558 0.5341 0.6820 +21696TIP3 OH219710 9.500 8.869 0.012 0.4927 0.2215 -0.2184 +21696TIP3 H119711 9.573 8.922 0.044 -1.6115 2.4003 1.2875 +21696TIP3 H219712 9.542 8.804 -0.044 3.9851 -0.7136 2.9906 +21697TIP3 OH219713 8.244 6.796 3.295 -0.3246 0.4355 -0.9969 +21697TIP3 H119714 8.216 6.798 3.387 1.2410 -0.2487 -0.4746 +21697TIP3 H219715 8.243 6.888 3.269 0.1495 0.7601 0.0364 +21698TIP3 OH219716 7.745 4.151 21.026 -0.4406 -0.4306 0.0495 +21698TIP3 H119717 7.691 4.225 21.054 0.6363 0.5384 -0.3380 +21698TIP3 H219718 7.690 4.104 20.963 -0.4112 1.2950 -1.3694 +21699TIP3 OH219719 8.603 6.787 19.286 -0.1305 -0.8063 -0.0067 +21699TIP3 H119720 8.647 6.840 19.220 0.4340 0.6551 1.4792 +21699TIP3 H219721 8.651 6.704 19.287 0.3354 -0.5571 -0.8529 +21700TIP3 OH219722 9.816 1.330 20.663 0.1495 -0.0345 -0.3954 +21700TIP3 H119723 9.724 1.325 20.638 0.3562 0.3435 -1.2645 +21700TIP3 H219724 9.815 1.344 20.757 -0.7078 1.4775 -0.6052 +21701TIP3 OH219725 3.948 6.855 2.110 0.0350 -0.1774 0.0570 +21701TIP3 H119726 3.918 6.847 2.201 -0.5440 1.4071 0.0396 +21701TIP3 H219727 4.009 6.929 2.112 -1.1478 0.8661 -1.1018 +21702TIP3 OH219728 2.187 9.168 21.883 -0.5913 -0.6028 -0.1603 +21702TIP3 H119729 2.136 9.093 21.914 1.1285 -1.2695 1.1844 +21702TIP3 H219730 2.163 9.239 21.943 -0.1151 -0.8578 0.3374 +21703TIP3 OH219731 0.229 10.841 18.989 0.1727 -1.1058 0.1230 +21703TIP3 H119732 0.308 10.883 18.954 -0.9292 1.5835 0.5790 +21703TIP3 H219733 0.244 10.837 19.083 -0.6297 0.5231 0.3608 +21704TIP3 OH219734 0.865 2.570 19.596 -0.0483 0.3035 0.0690 +21704TIP3 H119735 0.818 2.544 19.675 -1.0079 0.9363 -0.2757 +21704TIP3 H219736 0.859 2.493 19.539 -2.1214 0.8881 -0.6020 +21705TIP3 OH219737 3.190 1.141 21.863 0.0606 -0.3238 -0.3013 +21705TIP3 H119738 3.181 1.235 21.845 -2.0842 0.0386 2.1213 +21705TIP3 H219739 3.111 1.102 21.825 -0.2162 -0.7801 0.7182 +21706TIP3 OH219740 0.780 0.811 19.367 -0.5141 0.2717 -1.0370 +21706TIP3 H119741 0.748 0.794 19.456 -0.2001 2.2260 -0.5070 +21706TIP3 H219742 0.799 0.724 19.332 0.5692 -0.4972 1.2516 +21707TIP3 OH219743 1.729 9.342 1.240 -0.0462 -0.3227 -0.6042 +21707TIP3 H119744 1.722 9.432 1.210 -0.9257 0.2602 1.1842 +21707TIP3 H219745 1.823 9.325 1.246 0.3327 1.9274 2.8387 +21708TIP3 OH219746 6.579 6.610 0.717 0.8662 0.0705 -0.3256 +21708TIP3 H119747 6.536 6.638 0.798 -1.5421 1.0989 -1.8354 +21708TIP3 H219748 6.530 6.654 0.647 2.1334 -1.6135 -2.4235 +21709TIP3 OH219749 1.261 2.262 20.695 0.1775 0.1609 -0.2813 +21709TIP3 H119750 1.309 2.229 20.771 -1.7605 -0.9779 0.5139 +21709TIP3 H219751 1.170 2.261 20.722 -0.5020 0.3660 -2.4056 +21710TIP3 OH219752 1.269 8.147 22.013 0.5287 -0.4731 -0.1150 +21710TIP3 H119753 1.362 8.129 22.022 0.4364 -0.0088 2.8466 +21710TIP3 H219754 1.257 8.167 21.921 3.8478 2.0039 -0.1821 +21711TIP3 OH219755 5.285 1.181 2.651 -0.3341 -0.1835 0.1218 +21711TIP3 H119756 5.259 1.272 2.637 -0.8739 -0.3096 0.3149 +21711TIP3 H219757 5.325 1.155 2.567 -0.0181 0.2804 0.1237 +21712TIP3 OH219758 7.592 9.210 2.440 -0.1836 0.4599 -0.0081 +21712TIP3 H119759 7.586 9.241 2.531 -1.4790 -1.9297 0.7842 +21712TIP3 H219760 7.529 9.264 2.393 0.2223 1.4700 0.5570 +21713TIP3 OH219761 0.700 10.838 21.645 -0.1382 -0.3036 -0.0562 +21713TIP3 H119762 0.684 10.839 21.550 -0.5849 1.2697 -0.0029 +21713TIP3 H219763 0.616 10.814 21.683 0.1243 -1.2490 -0.0581 +21714TIP3 OH219764 9.422 10.647 1.361 -0.5137 -0.0455 0.4940 +21714TIP3 H119765 9.390 10.617 1.446 2.1800 -0.5126 1.4323 +21714TIP3 H219766 9.493 10.587 1.340 0.5754 1.6299 -0.8323 +21715TIP3 OH219767 0.280 2.639 0.990 -0.1099 0.2242 -0.0933 +21715TIP3 H119768 0.357 2.619 1.043 0.7469 1.9387 -0.5965 +21715TIP3 H219769 0.279 2.735 0.986 -0.7735 0.1766 -2.2432 +21716TIP3 OH219770 3.486 5.763 22.504 -0.4474 0.0327 -0.5429 +21716TIP3 H119771 3.432 5.804 22.435 -0.6808 -0.4630 -0.6570 +21716TIP3 H219772 3.564 5.818 22.508 -0.6010 0.2906 -0.9409 +21717TIP3 OH219773 10.843 4.970 0.676 -0.0099 0.8193 -0.4064 +21717TIP3 H119774 10.785 4.898 0.651 -0.6524 0.9979 0.5240 +21717TIP3 H219775 10.930 4.931 0.679 -0.0323 0.5747 -1.9611 +21718TIP3 OH219776 6.042 10.098 19.633 -0.4262 0.1387 -0.0107 +21718TIP3 H119777 6.055 10.178 19.582 0.5671 0.1742 0.2772 +21718TIP3 H219778 5.975 10.049 19.585 -1.6744 1.5271 0.2803 +21719TIP3 OH219779 8.598 1.917 0.703 0.1493 -0.2239 -0.0430 +21719TIP3 H119780 8.603 1.950 0.793 2.3841 -0.2020 -0.1000 +21719TIP3 H219781 8.600 1.996 0.649 -1.0969 -0.2409 -0.1246 +21720TIP3 OH219782 7.292 10.912 20.340 1.0925 0.1133 0.5362 +21720TIP3 H119783 7.224 10.883 20.401 -0.0569 0.5787 -0.4921 +21720TIP3 H219784 7.360 10.844 20.346 0.3361 -0.6096 1.2290 +21721TIP3 OH219785 10.257 7.739 1.177 -0.3834 -0.3525 -0.3823 +21721TIP3 H119786 10.282 7.790 1.100 0.5304 -1.5220 -0.8939 +21721TIP3 H219787 10.341 7.710 1.214 -0.7928 -3.9665 -1.8417 +21722TIP3 OH219788 11.234 10.699 22.117 -0.2040 0.3954 0.4252 +21722TIP3 H119789 11.308 10.640 22.100 -0.0012 0.2593 1.6562 +21722TIP3 H219790 11.197 10.668 22.200 -1.8248 0.3001 -0.2955 +21723TIP3 OH219791 5.792 6.114 2.071 0.2198 0.0392 0.2668 +21723TIP3 H119792 5.879 6.154 2.083 -0.7209 2.2791 0.1055 +21723TIP3 H219793 5.755 6.110 2.159 -0.2565 0.9779 0.1274 +21724TIP3 OH219794 7.175 9.987 0.724 -0.5442 -0.2820 0.0100 +21724TIP3 H119795 7.133 9.904 0.747 0.3150 -0.8674 -0.4892 +21724TIP3 H219796 7.157 9.997 0.630 -0.4003 -0.0471 0.0081 +21725TIP3 OH219797 6.781 1.635 2.400 0.1459 -0.0132 0.0213 +21725TIP3 H119798 6.772 1.699 2.471 1.3005 -1.4936 1.5851 +21725TIP3 H219799 6.705 1.579 2.408 1.1911 -1.3282 1.3860 +21726TIP3 OH219800 11.537 4.851 1.164 -0.5919 0.1460 -0.4187 +21726TIP3 H119801 11.549 4.850 1.069 -0.0511 0.3156 -0.3549 +21726TIP3 H219802 11.613 4.803 1.199 1.4269 3.4729 0.1396 +21727TIP3 OH219803 7.647 5.925 17.711 -0.1867 -0.3827 -0.4438 +21727TIP3 H119804 7.576 5.862 17.723 -0.0378 -0.1866 2.1305 +21727TIP3 H219805 7.726 5.877 17.737 0.0278 0.5678 0.7777 +21728TIP3 OH219806 3.768 6.429 3.173 0.3299 0.1662 0.1540 +21728TIP3 H119807 3.833 6.392 3.232 2.4614 1.8216 -1.0085 +21728TIP3 H219808 3.754 6.518 3.206 -0.6351 0.1578 -0.1895 +21729TIP3 OH219809 0.417 8.070 3.326 0.1494 0.1682 -0.0542 +21729TIP3 H119810 0.417 8.020 3.407 -1.2003 0.8434 0.3850 +21729TIP3 H219811 0.500 8.118 3.327 0.3254 -0.1464 0.7261 +21730TIP3 OH219812 0.916 1.709 22.467 0.6760 -0.2497 -0.2192 +21730TIP3 H119813 0.841 1.674 22.516 1.9144 -2.9178 -0.0748 +21730TIP3 H219814 0.895 1.691 22.375 0.6494 0.0274 -0.2672 +21731TIP3 OH219815 6.122 9.104 1.650 0.0274 0.2876 0.4180 +21731TIP3 H119816 6.141 9.197 1.633 1.7262 -0.1192 -0.0876 +21731TIP3 H219817 6.161 9.088 1.736 -2.9969 0.7647 2.0036 +21732TIP3 OH219818 9.684 6.718 2.575 0.0636 -0.5415 0.2408 +21732TIP3 H119819 9.662 6.807 2.548 -1.2323 -1.1000 -0.6607 +21732TIP3 H219820 9.768 6.726 2.620 1.3736 0.7709 -2.2319 +21733TIP3 OH219821 3.024 2.139 0.672 0.1391 -0.0535 0.2979 +21733TIP3 H119822 3.001 2.177 0.587 2.6796 1.0579 0.0260 +21733TIP3 H219823 2.961 2.177 0.733 -0.6616 0.4426 -0.8026 +21734TIP3 OH219824 4.920 4.951 2.810 -0.4185 -0.1760 -0.2922 +21734TIP3 H119825 4.961 4.912 2.733 0.7489 0.5975 -0.0977 +21734TIP3 H219826 4.851 5.007 2.774 -0.2318 -0.2346 -0.7551 +21735TIP3 OH219827 6.859 2.053 1.052 -0.4377 0.2922 0.0829 +21735TIP3 H119828 6.861 2.029 0.959 2.1756 0.7215 -0.0393 +21735TIP3 H219829 6.865 2.149 1.052 -2.5544 0.4740 0.7153 +21736TIP3 OH219830 1.824 2.862 3.067 0.5635 -0.0755 -0.4211 +21736TIP3 H119831 1.888 2.858 3.139 0.2028 1.5027 0.0327 +21736TIP3 H219832 1.875 2.896 2.994 0.6022 -0.3240 -0.5099 +21737TIP3 OH219833 7.584 6.300 21.180 0.1490 0.0516 -0.2871 +21737TIP3 H119834 7.504 6.322 21.131 -1.1417 -1.0112 1.2612 +21737TIP3 H219835 7.576 6.349 21.262 0.1296 -1.5418 0.6860 +21738TIP3 OH219836 3.357 2.181 21.981 -0.3863 -0.3828 0.3118 +21738TIP3 H119837 3.386 2.140 22.062 -0.4920 -1.1604 -0.0356 +21738TIP3 H219838 3.378 2.117 21.913 0.4831 0.6038 -0.3883 +21739TIP3 OH219839 8.191 10.918 20.163 -0.3218 0.0694 0.1187 +21739TIP3 H119840 8.253 10.863 20.212 0.0584 -1.0938 -1.6070 +21739TIP3 H219841 8.243 10.994 20.135 0.3247 -0.8192 -1.1774 +21740TIP3 OH219842 11.132 5.836 0.619 0.3103 0.0174 0.5520 +21740TIP3 H119843 11.221 5.820 0.651 0.1632 -1.3139 0.3296 +21740TIP3 H219844 11.140 5.918 0.570 1.7934 -0.8713 -0.8187 +21741TIP3 OH219845 6.389 6.431 4.498 0.1424 -0.2624 -0.0284 +21741TIP3 H119846 6.317 6.368 4.493 1.3683 -1.9263 1.8976 +21741TIP3 H219847 6.458 6.393 4.444 0.1752 0.4688 -0.5038 +21742TIP3 OH219848 9.104 6.813 21.679 0.4260 0.5115 -0.3406 +21742TIP3 H119849 9.123 6.805 21.772 1.0071 -1.1365 -0.5711 +21742TIP3 H219850 9.032 6.751 21.664 0.7040 0.3618 -1.0844 +21743TIP3 OH219851 6.502 11.201 19.450 -0.2327 -0.0442 -0.0821 +21743TIP3 H119852 6.591 11.217 19.417 0.5321 -1.1182 1.3717 +21743TIP3 H219853 6.511 11.125 19.507 -2.0106 0.1462 0.4993 +21744TIP3 OH219854 3.806 9.153 22.462 0.1843 -0.2134 0.2916 +21744TIP3 H119855 3.767 9.073 22.426 0.4683 -0.0496 -0.3966 +21744TIP3 H219856 3.733 9.200 22.502 -0.9357 1.3564 -3.2259 +21745TIP3 OH219857 0.973 10.702 2.819 -0.7007 -0.5896 -0.3662 +21745TIP3 H119858 1.029 10.699 2.897 -1.0440 -1.7426 -0.1336 +21745TIP3 H219859 0.892 10.743 2.850 -0.5030 -0.2080 -0.3490 +21746TIP3 OH219860 2.099 7.363 21.544 -0.6341 -0.3180 -0.2823 +21746TIP3 H119861 2.174 7.403 21.588 -0.3845 -0.7499 -0.3004 +21746TIP3 H219862 2.086 7.416 21.465 -0.0244 -0.5343 -0.5365 +21747TIP3 OH219863 4.825 11.020 0.281 0.0570 -0.0152 -0.1208 +21747TIP3 H119864 4.910 11.062 0.263 -0.9434 1.0203 -2.9279 +21747TIP3 H219865 4.830 10.936 0.237 0.5289 -1.2044 2.0365 +21748TIP3 OH219866 8.361 0.547 2.309 0.0730 -0.0215 0.2813 +21748TIP3 H119867 8.326 0.502 2.232 -1.0116 0.2947 0.5764 +21748TIP3 H219868 8.440 0.591 2.277 1.9373 -3.0859 0.2525 +21749TIP3 OH219869 8.364 6.548 21.434 0.2387 -0.3325 -0.2721 +21749TIP3 H119870 8.358 6.493 21.513 -0.9652 0.5517 0.2843 +21749TIP3 H219871 8.439 6.513 21.386 2.9439 0.9187 2.6769 +21750TIP3 OH219872 8.998 9.528 21.310 0.0269 -0.5063 -0.3324 +21750TIP3 H119873 9.034 9.488 21.389 0.9854 0.6154 -0.1895 +21750TIP3 H219874 9.071 9.530 21.248 -0.4400 -0.4275 -0.8917 +21751TIP3 OH219875 0.919 9.509 1.238 0.2914 0.5797 -0.3073 +21751TIP3 H119876 0.856 9.474 1.175 -1.2399 2.5885 0.0278 +21751TIP3 H219877 0.878 9.587 1.273 2.1992 0.9354 1.3433 +21752TIP3 OH219878 0.347 9.488 1.857 -0.1715 0.4625 -0.2630 +21752TIP3 H119879 0.259 9.460 1.830 0.0710 -0.8032 0.1637 +21752TIP3 H219880 0.358 9.450 1.944 0.3675 1.5871 0.1734 +21753TIP3 OH219881 5.604 2.870 2.757 -0.0774 0.5452 0.2731 +21753TIP3 H119882 5.539 2.939 2.760 0.0853 0.7059 0.1383 +21753TIP3 H219883 5.688 2.914 2.771 -0.1075 0.1607 1.7516 +21754TIP3 OH219884 0.676 4.486 1.203 0.5857 0.0510 -0.6874 +21754TIP3 H119885 0.643 4.533 1.280 1.5809 -0.1582 -0.0967 +21754TIP3 H219886 0.608 4.496 1.137 -1.0616 -1.1152 0.7243 +21755TIP3 OH219887 6.796 11.454 22.240 -0.4461 -0.0513 -0.2963 +21755TIP3 H119888 6.795 11.358 22.241 -0.3267 -0.0527 0.4888 +21755TIP3 H219889 6.855 11.477 22.169 -0.4840 -0.5623 -0.4959 +21756TIP3 OH219890 4.959 7.432 2.387 0.8341 0.9455 -0.1759 +21756TIP3 H119891 5.010 7.356 2.416 -1.0984 -0.5044 -0.4033 +21756TIP3 H219892 4.956 7.489 2.464 2.8536 1.1607 -0.1975 +21757TIP3 OH219893 4.375 9.758 1.998 -0.4942 -0.3618 -0.3440 +21757TIP3 H119894 4.333 9.824 2.053 0.7211 -0.6556 1.0022 +21757TIP3 H219895 4.466 9.757 2.027 -0.3095 -2.0755 -0.8712 +21758TIP3 OH219896 9.040 11.338 1.295 0.3407 -0.4237 0.5064 +21758TIP3 H119897 9.080 11.252 1.308 -1.1165 -1.5423 -1.7774 +21758TIP3 H219898 8.957 11.334 1.342 0.9262 0.3136 1.6350 +21759TIP3 OH219899 10.070 10.257 21.334 0.2729 -0.0357 0.0409 +21759TIP3 H119900 10.062 10.298 21.247 0.9276 -0.4655 -0.2250 +21759TIP3 H219901 10.105 10.326 21.390 0.5824 0.0165 -0.2164 +21760TIP3 OH219902 5.776 3.899 3.239 -0.5222 -0.2603 -0.0794 +21760TIP3 H119903 5.756 3.829 3.301 1.0183 -1.8562 -1.3173 +21760TIP3 H219904 5.707 3.893 3.173 -0.4735 -0.5168 -0.1081 +21761TIP3 OH219905 6.984 0.322 1.230 -0.4978 0.3658 0.0714 +21761TIP3 H119906 6.932 0.277 1.163 1.4276 0.2080 -1.4057 +21761TIP3 H219907 7.022 0.397 1.184 -0.1871 1.0289 1.3663 +21762TIP3 OH219908 7.492 2.589 0.517 0.1151 -0.1203 -0.0039 +21762TIP3 H119909 7.444 2.605 0.436 0.8311 1.1794 -0.1924 +21762TIP3 H219910 7.577 2.554 0.489 -0.5278 -2.0972 0.3177 +21763TIP3 OH219911 0.887 5.519 22.211 0.4933 -0.0645 0.1755 +21763TIP3 H119912 0.793 5.535 22.200 0.4452 -1.1101 -1.2065 +21763TIP3 H219913 0.928 5.603 22.192 -0.1147 0.1898 -0.0432 +21764TIP3 OH219914 5.536 7.811 0.158 0.1177 -0.0843 -0.2814 +21764TIP3 H119915 5.458 7.756 0.165 0.2032 -0.1132 0.4200 +21764TIP3 H219916 5.606 7.751 0.132 0.6528 -0.7089 2.3690 +21765TIP3 OH219917 5.923 3.664 19.152 0.2265 -0.6451 0.0926 +21765TIP3 H119918 5.999 3.613 19.178 1.5959 0.8684 -0.7800 +21765TIP3 H219919 5.907 3.638 19.061 -0.4950 -1.1473 0.3518 +21766TIP3 OH219920 5.435 7.565 2.293 -0.5499 -0.2466 0.1492 +21766TIP3 H119921 5.460 7.604 2.209 0.4807 0.9208 0.9572 +21766TIP3 H219922 5.344 7.539 2.281 -0.3738 -0.2224 -1.3725 +21767TIP3 OH219923 5.813 5.068 2.426 -0.6657 -0.0237 -0.5205 +21767TIP3 H119924 5.881 5.015 2.385 -0.5511 0.1693 -0.5830 +21767TIP3 H219925 5.745 5.075 2.359 -0.9860 -0.6533 -0.2747 +21768TIP3 OH219926 5.733 4.595 1.467 -0.0140 -0.8689 0.6461 +21768TIP3 H119927 5.811 4.650 1.472 -0.5513 -0.1173 0.8941 +21768TIP3 H219928 5.732 4.548 1.551 2.0879 -3.5944 -0.6883 +21769TIP3 OH219929 2.606 10.527 19.688 0.3308 0.0542 0.3425 +21769TIP3 H119930 2.615 10.443 19.643 2.9771 0.5976 -0.3216 +21769TIP3 H219931 2.512 10.539 19.698 -0.2260 -1.7233 -1.9776 +21770TIP3 OH219932 5.113 6.530 0.300 0.2094 0.1111 -0.4162 +21770TIP3 H119933 5.195 6.487 0.327 -1.2697 -1.5583 1.7141 +21770TIP3 H219934 5.100 6.599 0.365 -0.5668 -0.2757 -0.1572 +21771TIP3 OH219935 8.656 5.470 3.738 -0.2995 -0.1041 0.8507 +21771TIP3 H119936 8.605 5.454 3.658 -0.5335 -0.2949 1.0383 +21771TIP3 H219937 8.676 5.564 3.735 -0.4359 -0.0821 0.6447 +21772TIP3 OH219938 2.026 2.939 19.746 0.2025 0.4155 -0.5657 +21772TIP3 H119939 2.039 2.845 19.741 -2.0692 0.0145 0.2661 +21772TIP3 H219940 2.058 2.972 19.662 1.7799 -0.9582 -0.5505 +21773TIP3 OH219941 9.593 9.468 1.868 -0.4451 -0.7056 -0.0853 +21773TIP3 H119942 9.654 9.527 1.913 0.9669 -0.8467 -1.7247 +21773TIP3 H219943 9.521 9.524 1.841 -0.3725 -0.2530 0.6330 +21774TIP3 OH219944 4.857 9.134 0.812 -0.3121 0.4716 0.2624 +21774TIP3 H119945 4.834 9.210 0.757 -1.4858 0.2199 0.3765 +21774TIP3 H219946 4.797 9.065 0.783 -0.8591 0.2860 1.7443 +21775TIP3 OH219947 2.512 5.790 3.435 -0.7855 0.5123 -0.4763 +21775TIP3 H119948 2.430 5.791 3.485 0.1888 -0.5114 1.2596 +21775TIP3 H219949 2.580 5.809 3.500 0.4728 -0.0088 -1.5854 +21776TIP3 OH219950 4.612 5.293 2.048 0.1232 0.5333 -0.5128 +21776TIP3 H119951 4.518 5.282 2.057 0.0616 -0.8566 -2.2974 +21776TIP3 H219952 4.622 5.369 1.990 0.0088 -0.1200 -1.4275 +21777TIP3 OH219953 2.980 7.527 20.122 -0.2512 -0.3147 0.4637 +21777TIP3 H119954 2.949 7.490 20.039 -0.6117 1.0499 -0.0464 +21777TIP3 H219955 3.075 7.531 20.112 -0.2804 -0.2944 0.1690 +21778TIP3 OH219956 3.804 4.612 20.175 -0.0600 -0.1861 0.4837 +21778TIP3 H119957 3.804 4.577 20.264 1.4926 0.8539 0.9348 +21778TIP3 H219958 3.833 4.703 20.185 -0.3617 0.1056 -1.0388 +21779TIP3 OH219959 4.634 3.687 22.088 -0.2169 -0.0775 -0.5033 +21779TIP3 H119960 4.549 3.700 22.046 0.0679 -1.8925 -1.7506 +21779TIP3 H219961 4.622 3.611 22.144 0.2652 0.4390 0.3342 +21780TIP3 OH219962 6.744 5.990 3.646 0.4381 -0.4697 0.1907 +21780TIP3 H119963 6.655 5.970 3.617 0.3618 -1.0771 0.8088 +21780TIP3 H219964 6.784 6.035 3.572 -0.8498 1.1682 0.4202 +21781TIP3 OH219965 9.059 11.569 20.239 -0.4571 0.5612 -0.6340 +21781TIP3 H119966 9.066 11.507 20.167 -0.6261 0.0607 -0.2253 +21781TIP3 H219967 9.065 11.655 20.197 0.6826 0.2684 -1.1106 +21782TIP3 OH219968 9.463 8.093 22.067 -0.1414 0.1521 0.2781 +21782TIP3 H119969 9.462 8.180 22.108 -0.9304 1.1001 -1.6201 +21782TIP3 H219970 9.386 8.049 22.101 2.3747 -1.5584 4.5237 +21783TIP3 OH219971 5.801 4.095 16.975 0.2213 0.0928 0.0345 +21783TIP3 H119972 5.790 4.066 16.884 -1.3658 0.2749 0.1379 +21783TIP3 H219973 5.812 4.190 16.968 0.4954 0.0572 0.0005 +21784TIP3 OH219974 1.048 7.895 2.386 -0.1815 0.1118 -0.2298 +21784TIP3 H119975 0.994 7.839 2.331 0.8545 -0.9052 -0.2580 +21784TIP3 H219976 1.129 7.845 2.398 -0.1054 0.6260 1.6213 +21785TIP3 OH219977 1.798 11.550 21.957 -0.1409 -0.2293 -0.6597 +21785TIP3 H119978 1.773 11.463 21.927 0.0644 -0.2076 -0.8993 +21785TIP3 H219979 1.890 11.541 21.983 -0.5393 -0.4493 0.7694 +21786TIP3 OH219980 0.302 3.650 21.354 -0.3792 0.1385 -0.2800 +21786TIP3 H119981 0.261 3.696 21.280 0.7846 0.0067 -1.0314 +21786TIP3 H219982 0.318 3.562 21.322 0.7060 0.2549 -0.1122 +21787TIP3 OH219983 11.600 10.686 0.791 -0.2913 -0.4587 -0.6454 +21787TIP3 H119984 11.615 10.629 0.867 -1.8708 -0.9655 -0.6856 +21787TIP3 H219985 11.506 10.681 0.775 0.0030 -0.4400 -2.6932 +21788TIP3 OH219986 6.624 8.118 2.733 -0.5288 0.2584 -0.3998 +21788TIP3 H119987 6.687 8.153 2.670 0.1159 1.2885 0.7715 +21788TIP3 H219988 6.663 8.136 2.819 -1.5266 -0.8204 0.3148 +21789TIP3 OH219989 5.021 8.267 3.178 -0.5335 0.0664 0.4479 +21789TIP3 H119990 5.085 8.218 3.229 -0.0184 -1.4292 -1.5015 +21789TIP3 H219991 5.074 8.331 3.130 -0.3592 -1.4076 -1.4426 +21790TIP3 OH219992 1.521 8.720 3.217 -0.4395 0.2098 0.1755 +21790TIP3 H119993 1.484 8.632 3.224 1.7301 -0.8606 -0.8799 +21790TIP3 H219994 1.503 8.747 3.127 2.5211 -0.9807 -0.8674 +21791TIP3 OH219995 3.693 1.701 1.010 0.1794 -0.0430 0.2598 +21791TIP3 H119996 3.704 1.719 0.917 1.2263 -1.9806 -0.0340 +21791TIP3 H219997 3.685 1.788 1.050 -2.7144 0.8399 -1.8506 +21792TIP3 OH219998 9.233 6.374 1.112 -0.2978 -0.6001 -0.1866 +21792TIP3 H119999 9.284 6.404 1.036 0.1575 -2.0250 -0.4714 +21792TIP3 H220000 9.299 6.345 1.175 -0.7172 -0.6259 0.2428 +21793TIP3 OH220001 11.349 1.740 0.702 0.5045 0.8931 0.0856 +21793TIP3 H120002 11.327 1.775 0.616 1.8697 1.1168 -0.1968 +21793TIP3 H220003 11.433 1.781 0.724 1.1494 -0.6474 0.6436 +21794TIP3 OH220004 1.937 6.607 21.603 0.1785 0.3052 -0.5230 +21794TIP3 H120005 2.013 6.576 21.651 1.4386 0.2708 -2.4186 +21794TIP3 H220006 1.938 6.702 21.615 0.9558 0.3804 -1.0821 +21795TIP3 OH220007 10.967 5.487 1.404 -0.1929 0.0796 0.0299 +21795TIP3 H120008 11.029 5.485 1.477 1.6158 0.8352 -1.3885 +21795TIP3 H220009 10.882 5.474 1.444 0.8135 -0.3603 2.1654 +21796TIP3 OH220010 4.534 6.160 1.456 -0.0646 0.2292 0.0947 +21796TIP3 H120011 4.467 6.214 1.414 -0.4364 -0.2149 0.1110 +21796TIP3 H220012 4.558 6.096 1.389 -1.8208 -1.5258 1.0256 +21797TIP3 OH220013 7.268 7.121 0.767 0.0439 -0.0003 -0.0407 +21797TIP3 H120014 7.179 7.102 0.798 0.0770 0.6543 0.4828 +21797TIP3 H220015 7.260 7.123 0.672 -0.0445 -2.1865 -0.1361 +21798TIP3 OH220016 4.873 4.858 1.717 0.3875 -0.0459 0.4774 +21798TIP3 H120017 4.857 4.812 1.635 1.0460 0.6006 -0.0340 +21798TIP3 H220018 4.944 4.809 1.760 -0.5699 -0.9098 1.1035 +21799TIP3 OH220019 4.743 9.295 19.589 -0.3137 0.3962 -0.3523 +21799TIP3 H120020 4.684 9.348 19.643 -0.2178 0.0783 0.0664 +21799TIP3 H220021 4.793 9.243 19.652 1.4899 1.7586 -0.6005 +21800TIP3 OH220022 9.886 6.710 20.156 0.2037 0.0049 0.5707 +21800TIP3 H120023 9.933 6.780 20.111 -0.5957 -0.0405 -0.3561 +21800TIP3 H220024 9.951 6.671 20.215 0.5708 1.7255 1.3472 +21801TIP3 OH220025 10.910 2.882 22.507 0.2299 -0.1561 -1.0449 +21801TIP3 H120026 10.997 2.886 22.467 0.3478 2.1411 -0.6907 +21801TIP3 H220027 10.903 2.963 22.557 -1.4080 -1.1684 0.4773 +21802TIP3 OH220028 11.269 0.997 3.369 0.2408 -0.4697 0.1787 +21802TIP3 H120029 11.303 0.939 3.438 1.2764 -0.1579 -0.0555 +21802TIP3 H220030 11.256 0.939 3.294 -0.4524 -0.7244 0.4870 +21803TIP3 OH220031 0.033 4.247 21.121 0.1549 -0.1192 0.1876 +21803TIP3 H120032 0.084 4.311 21.071 -1.9695 1.7144 0.2082 +21803TIP3 H220033 0.049 4.270 21.213 -0.4221 0.2338 0.2022 +21804TIP3 OH220034 6.143 5.962 21.717 -0.6911 0.0157 -0.0650 +21804TIP3 H120035 6.230 5.953 21.679 -0.3805 1.1172 0.3606 +21804TIP3 H220036 6.130 5.881 21.766 0.8444 0.5925 1.3611 +21805TIP3 OH220037 7.044 8.267 3.005 -1.0027 -0.4007 0.4845 +21805TIP3 H120038 7.042 8.350 2.956 0.1249 -0.3187 0.5442 +21805TIP3 H220039 7.066 8.202 2.938 0.4023 -0.3084 0.8215 +21806TIP3 OH220040 7.375 6.368 3.416 -0.3742 -0.6637 -0.3448 +21806TIP3 H120041 7.327 6.329 3.489 -1.2512 -0.2432 -0.6825 +21806TIP3 H220042 7.459 6.393 3.453 -0.2877 -1.6887 0.1932 +21807TIP3 OH220043 4.836 4.985 20.245 0.1828 0.1062 -0.3064 +21807TIP3 H120044 4.799 5.011 20.329 -0.9686 -2.1412 -0.0423 +21807TIP3 H220045 4.760 4.969 20.189 0.7773 -2.0969 -0.5591 +21808TIP3 OH220046 5.718 11.118 19.483 0.7672 0.1982 -0.5490 +21808TIP3 H120047 5.692 11.126 19.574 0.2069 -0.2994 -0.6593 +21808TIP3 H220048 5.691 11.030 19.458 2.0130 -0.1185 -0.8516 +21809TIP3 OH220049 5.637 8.916 1.362 0.3212 0.2422 0.5159 +21809TIP3 H120050 5.622 8.855 1.434 -0.6700 -0.0120 0.1159 +21809TIP3 H220051 5.564 8.978 1.367 0.8002 0.8383 0.3379 +21810TIP3 OH220052 5.340 5.968 21.723 -0.1350 -0.4854 0.3113 +21810TIP3 H120053 5.273 5.927 21.778 -1.0439 -1.0417 -1.1471 +21810TIP3 H220054 5.292 5.996 21.645 1.5680 -2.3301 -1.5105 +21811TIP3 OH220055 10.482 11.244 0.566 0.2210 0.0849 0.7330 +21811TIP3 H120056 10.499 11.216 0.656 0.0469 0.7737 0.9844 +21811TIP3 H220057 10.552 11.306 0.547 -0.8099 1.3869 1.0646 +21812TIP3 OH220058 8.159 11.458 21.276 0.0707 -0.2021 0.4712 +21812TIP3 H120059 8.126 11.540 21.315 0.8129 -0.1383 0.9822 +21812TIP3 H220060 8.102 11.390 21.313 -0.2487 0.0339 0.4160 +21813TIP3 OH220061 9.298 5.916 0.225 -0.1682 -0.3187 -0.2895 +21813TIP3 H120062 9.218 5.874 0.256 0.6419 -0.2153 2.1652 +21813TIP3 H220063 9.369 5.861 0.260 0.8792 -0.5125 -2.5550 +21814TIP3 OH220064 7.424 3.374 22.476 0.1508 0.4866 -0.3988 +21814TIP3 H120065 7.353 3.389 22.414 0.7725 0.1837 -1.1923 +21814TIP3 H220066 7.503 3.375 22.423 0.7862 1.2400 0.5386 +21815TIP3 OH220067 9.219 10.046 3.737 -0.0230 0.6450 -0.2144 +21815TIP3 H120068 9.197 10.131 3.774 -0.8969 0.1077 0.5392 +21815TIP3 H220069 9.222 10.061 3.642 0.3742 1.6233 -0.0531 +21816TIP3 OH220070 7.492 9.171 18.740 0.0096 0.2243 -0.0546 +21816TIP3 H120071 7.539 9.239 18.788 -1.5147 -0.3433 2.3980 +21816TIP3 H220072 7.562 9.112 18.709 1.1725 1.6494 -0.2474 +21817TIP3 OH220073 4.656 8.383 3.803 -0.1604 0.0374 0.6438 +21817TIP3 H120074 4.712 8.320 3.757 -0.2174 -0.8051 1.6951 +21817TIP3 H220075 4.707 8.465 3.803 0.1129 -0.1162 -0.3231 +21818TIP3 OH220076 10.712 10.841 0.408 0.1317 0.0872 -0.0794 +21818TIP3 H120077 10.668 10.763 0.373 0.6746 -0.3856 0.2744 +21818TIP3 H220078 10.786 10.856 0.350 0.0570 0.3119 -0.1171 +21819TIP3 OH220079 3.080 4.453 3.381 -0.5359 -0.0929 0.4020 +21819TIP3 H120080 2.990 4.453 3.415 -0.6132 -0.2264 0.1954 +21819TIP3 H220081 3.077 4.510 3.305 -0.2275 0.6972 0.9689 +21820TIP3 OH220082 3.409 9.352 21.405 0.3458 0.3489 -0.0187 +21820TIP3 H120083 3.453 9.432 21.433 -0.9918 1.3628 -0.6557 +21820TIP3 H220084 3.317 9.366 21.430 0.0751 -0.9493 -0.2276 +21821TIP3 OH220085 4.004 7.203 1.042 0.1082 -0.4724 -0.5307 +21821TIP3 H120086 3.964 7.261 0.978 1.9780 -1.5377 -2.7943 +21821TIP3 H220087 4.004 7.253 1.124 -0.2521 1.8665 -1.8927 +21822TIP3 OH220088 4.774 5.980 2.984 0.1486 0.0552 0.6354 +21822TIP3 H120089 4.700 6.020 3.030 0.0774 0.3599 0.2537 +21822TIP3 H220090 4.818 6.052 2.941 0.0846 -0.2530 0.0372 +21823TIP3 OH220091 7.188 0.834 1.662 -0.1249 0.0460 -0.5275 +21823TIP3 H120092 7.139 0.897 1.714 2.5963 1.2025 0.8132 +21823TIP3 H220093 7.170 0.749 1.703 -1.0043 0.4365 -0.0956 +21824TIP3 OH220094 10.054 7.678 3.219 0.1586 -0.6342 0.2490 +21824TIP3 H120095 10.108 7.696 3.296 -0.0323 -1.0733 0.4882 +21824TIP3 H220096 10.024 7.764 3.190 -0.0609 -0.4922 0.8823 +21825TIP3 OH220097 7.462 9.233 0.594 0.3129 0.7442 -0.2825 +21825TIP3 H120098 7.468 9.328 0.609 -1.3922 0.9961 -0.9657 +21825TIP3 H220099 7.385 9.223 0.538 0.5765 -1.0448 -0.3693 +21826TIP3 OH220100 1.418 7.734 0.796 0.4689 -0.6570 -0.3489 +21826TIP3 H120101 1.387 7.700 0.712 1.2305 1.0593 -1.3803 +21826TIP3 H220102 1.407 7.829 0.789 0.8272 -0.4632 1.3877 +21827TIP3 OH220103 2.038 6.805 20.901 -0.2729 -0.6611 -0.1950 +21827TIP3 H120104 2.045 6.865 20.826 -0.4363 1.7544 1.5847 +21827TIP3 H220105 2.116 6.824 20.953 -1.0626 -0.9243 1.1322 +21828TIP3 OH220106 8.777 6.589 21.831 0.2148 0.4514 -0.3783 +21828TIP3 H120107 8.718 6.664 21.835 -0.4792 -0.1128 0.3120 +21828TIP3 H220108 8.804 6.574 21.922 -0.6367 -0.8827 -0.3102 +21829TIP3 OH220109 4.944 6.164 22.335 0.1791 0.2309 0.4945 +21829TIP3 H120110 4.974 6.076 22.358 0.4669 -0.0452 -0.8321 +21829TIP3 H220111 4.912 6.155 22.245 -1.2411 1.1536 0.8726 +21830TIP3 OH220112 6.099 7.114 1.500 -0.1605 -0.3212 0.2476 +21830TIP3 H120113 6.018 7.126 1.450 0.1867 -1.1182 -0.5387 +21830TIP3 H220114 6.148 7.195 1.486 0.0421 -0.6340 -0.9441 +21831TIP3 OH220115 0.252 4.009 19.300 0.2911 0.3918 -0.5470 +21831TIP3 H120116 0.300 4.037 19.222 3.3241 -2.2389 0.1762 +21831TIP3 H220117 0.319 3.995 19.366 -1.3724 -3.4335 0.6336 +21832TIP3 OH220118 9.338 8.936 22.070 -0.9232 -0.8785 -0.3804 +21832TIP3 H120119 9.260 8.882 22.086 -1.1348 -1.1226 -2.0513 +21832TIP3 H220120 9.302 9.022 22.050 -0.6238 -0.3187 1.3394 +21833TIP3 OH220121 11.165 5.297 2.953 0.1581 -0.3278 0.4235 +21833TIP3 H120122 11.232 5.361 2.929 -0.1157 -0.4262 -0.6459 +21833TIP3 H220123 11.204 5.212 2.931 0.0185 -0.4420 0.6149 +21834TIP3 OH220124 7.005 10.850 22.299 -0.6757 0.2826 -0.5270 +21834TIP3 H120125 7.053 10.768 22.285 1.8788 1.4773 0.6320 +21834TIP3 H220126 6.943 10.830 22.369 -0.9389 -0.9541 -1.0880 +21835TIP3 OH220127 5.297 10.860 20.267 0.2299 0.4503 -0.1607 +21835TIP3 H120128 5.206 10.829 20.274 1.1736 -2.3204 1.6886 +21835TIP3 H220129 5.315 10.859 20.174 -1.4721 0.5535 -0.5309 +21836TIP3 OH220130 6.988 2.059 2.450 0.4111 0.1982 0.1487 +21836TIP3 H120131 7.015 1.973 2.481 -0.0852 0.3652 1.0542 +21836TIP3 H220132 7.060 2.117 2.474 1.3061 -0.1543 -1.5460 +21837TIP3 OH220133 10.431 1.135 2.235 -0.4151 -0.3464 -0.0806 +21837TIP3 H120134 10.415 1.084 2.314 -0.2251 0.3711 0.4389 +21837TIP3 H220135 10.492 1.204 2.263 -0.7322 0.2138 -0.7259 +21838TIP3 OH220136 1.458 6.328 2.264 0.3061 -0.0596 -0.8143 +21838TIP3 H120137 1.421 6.264 2.204 -0.1834 -0.1440 -0.4295 +21838TIP3 H220138 1.398 6.329 2.338 1.0327 -0.1381 -0.2077 +21839TIP3 OH220139 10.150 0.738 1.866 0.4573 0.0458 -0.6653 +21839TIP3 H120140 10.171 0.665 1.924 0.1854 -1.0832 -1.9098 +21839TIP3 H220141 10.074 0.707 1.816 -0.1624 1.5086 -0.6684 +21840TIP3 OH220142 4.811 6.730 18.476 -0.4174 0.0554 -0.1740 +21840TIP3 H120143 4.795 6.698 18.387 1.5940 -0.0664 -0.5464 +21840TIP3 H220144 4.758 6.809 18.484 -1.4300 -0.5110 -1.1022 +21841TIP3 OH220145 2.349 5.425 -0.016 0.0757 0.5313 -0.2650 +21841TIP3 H120146 2.272 5.368 -0.020 0.8547 -0.4774 -1.3629 +21841TIP3 H220147 2.372 5.428 0.077 -1.1983 0.7592 0.0688 +21842TIP3 OH220148 3.895 10.504 21.024 -0.6559 0.1419 -0.0684 +21842TIP3 H120149 3.857 10.545 21.102 -1.4482 -0.0210 -0.3523 +21842TIP3 H220150 3.989 10.513 21.035 -0.7896 1.0337 0.4099 +21843TIP3 OH220151 7.115 5.680 19.475 -0.1407 0.0493 -0.8364 +21843TIP3 H120152 7.096 5.770 19.503 0.3599 0.0275 -0.4209 +21843TIP3 H220153 7.143 5.636 19.554 1.1347 -0.0606 -1.3293 +21844TIP3 OH220154 1.707 2.367 3.137 0.5929 0.2822 -0.0208 +21844TIP3 H120155 1.776 2.426 3.107 0.7783 0.5207 0.8373 +21844TIP3 H220156 1.747 2.321 3.212 -0.4849 1.1342 1.1269 +21845TIP3 OH220157 8.736 3.385 0.345 -0.0526 -0.4811 -0.5154 +21845TIP3 H120158 8.781 3.376 0.430 -0.3798 1.5215 -0.0692 +21845TIP3 H220159 8.807 3.388 0.281 0.2318 -1.3949 -0.2555 +21846TIP3 OH220160 1.030 0.874 2.667 0.6656 -0.3527 -0.1817 +21846TIP3 H120161 1.028 0.797 2.724 0.5771 0.4426 0.9076 +21846TIP3 H220162 1.024 0.949 2.726 -2.4372 0.4717 -1.3786 +21847TIP3 OH220163 2.481 6.096 4.361 0.2671 -0.4344 0.3930 +21847TIP3 H120164 2.510 6.187 4.372 1.1052 -0.8969 2.4478 +21847TIP3 H220165 2.467 6.087 4.267 0.3443 1.7585 0.1092 +21848TIP3 OH220166 5.766 8.333 22.012 -0.1743 -0.2772 0.6503 +21848TIP3 H120167 5.678 8.317 21.979 -0.7702 1.0877 1.4728 +21848TIP3 H220168 5.795 8.249 22.046 -0.9914 -0.8326 0.0220 +21849TIP3 OH220169 7.245 8.262 4.129 -0.0565 -0.3687 0.1473 +21849TIP3 H120170 7.228 8.313 4.208 -0.3142 -0.3311 0.0697 +21849TIP3 H220171 7.333 8.287 4.102 -0.0556 -0.2128 0.2972 +21850TIP3 OH220172 7.778 7.317 3.716 0.1271 0.0801 -0.3103 +21850TIP3 H120173 7.745 7.405 3.735 1.6352 0.8567 -1.1016 +21850TIP3 H220174 7.838 7.329 3.642 -0.0825 -1.7191 -0.8315 +21851TIP3 OH220175 1.484 1.502 19.871 0.0748 -0.0155 -0.5001 +21851TIP3 H120176 1.483 1.597 19.859 -0.1441 0.0341 -0.1120 +21851TIP3 H220177 1.392 1.476 19.859 0.0936 -0.1452 -0.3659 +21852TIP3 OH220178 0.058 8.912 19.257 0.3674 -0.5280 -0.2478 +21852TIP3 H120179 -0.032 8.912 19.289 0.7830 -0.7694 0.9757 +21852TIP3 H220180 0.053 8.870 19.171 -0.6300 -0.8425 -0.0490 +21853TIP3 OH220181 7.220 0.586 3.172 0.0470 0.3852 0.2664 +21853TIP3 H120182 7.127 0.586 3.194 0.1649 1.0245 0.7879 +21853TIP3 H220183 7.261 0.532 3.240 0.2440 1.3242 0.9126 +21854TIP3 OH220184 5.490 11.520 22.251 0.7898 0.4504 -0.1320 +21854TIP3 H120185 5.489 11.583 22.179 -0.6918 -0.0822 -0.6128 +21854TIP3 H220186 5.581 11.489 22.255 1.8627 3.3757 0.8450 +21855TIP3 OH220187 0.232 6.949 2.533 -0.0037 0.2398 -0.0764 +21855TIP3 H120188 0.244 6.970 2.626 -0.5809 -1.0289 0.3000 +21855TIP3 H220189 0.175 7.018 2.500 1.5212 1.6365 0.1006 +21856TIP3 OH220190 8.476 8.101 18.547 -0.2247 0.0069 0.5254 +21856TIP3 H120191 8.507 8.191 18.560 -0.1593 0.4324 -2.1067 +21856TIP3 H220192 8.381 8.111 18.536 -0.1708 -0.2109 -0.1092 +21857TIP3 OH220193 7.634 8.843 21.947 0.4353 -0.0565 0.3908 +21857TIP3 H120194 7.608 8.858 21.856 0.9434 0.6865 0.3559 +21857TIP3 H220195 7.729 8.838 21.944 0.5241 0.9714 1.0015 +21858TIP3 OH220196 11.494 4.583 21.895 -0.4470 -0.2733 -0.4822 +21858TIP3 H120197 11.538 4.595 21.810 -0.2622 2.0292 -0.1288 +21858TIP3 H220198 11.406 4.617 21.881 -0.4051 0.1476 0.2439 +21859TIP3 OH220199 3.291 4.468 2.854 0.1588 -0.2422 0.4212 +21859TIP3 H120200 3.251 4.534 2.910 1.1190 0.9042 -0.1890 +21859TIP3 H220201 3.341 4.413 2.915 0.2140 0.2432 0.8256 +21860TIP3 OH220202 2.363 8.072 19.975 -0.2906 -0.0817 -0.2626 +21860TIP3 H120203 2.372 8.156 19.930 0.0357 -0.3206 -0.6582 +21860TIP3 H220204 2.453 8.041 19.984 -0.4389 -0.5736 -0.4750 +21861TIP3 OH220205 6.869 4.336 0.331 -0.5386 -0.4192 0.1284 +21861TIP3 H120206 6.896 4.257 0.376 3.0804 1.1346 1.0427 +21861TIP3 H220207 6.933 4.347 0.261 -1.4347 1.2771 -0.4921 +21862TIP3 OH220208 3.234 6.538 21.866 0.3838 0.3046 0.2012 +21862TIP3 H120209 3.205 6.546 21.776 -0.6019 1.1386 0.5671 +21862TIP3 H220210 3.154 6.522 21.916 0.9184 -0.1946 0.9302 +21863TIP3 OH220211 8.639 4.519 4.025 -0.0898 0.3063 0.2420 +21863TIP3 H120212 8.686 4.466 3.960 0.3730 2.5210 -1.3378 +21863TIP3 H220213 8.707 4.547 4.086 -0.5559 -1.9420 1.9358 +21864TIP3 OH220214 3.471 0.036 19.980 -0.1676 0.4556 -0.6303 +21864TIP3 H120215 3.491 0.105 20.044 0.5435 -0.7283 0.4767 +21864TIP3 H220216 3.376 0.038 19.972 -0.4328 -0.2638 1.5830 +21865TIP3 OH220217 4.752 5.746 21.329 -0.1070 -0.2968 0.3570 +21865TIP3 H120218 4.688 5.694 21.280 -1.3255 1.2678 0.2205 +21865TIP3 H220219 4.708 5.769 21.410 0.7940 -0.3190 0.8622 +21866TIP3 OH220220 11.241 3.344 22.477 -0.0699 0.0536 -0.1049 +21866TIP3 H120221 11.253 3.403 22.552 0.5427 -0.1244 -0.0601 +21866TIP3 H220222 11.223 3.259 22.516 1.7743 -0.3709 -0.1275 +21867TIP3 OH220223 0.325 8.430 1.920 0.3551 0.4641 0.1564 +21867TIP3 H120224 0.414 8.457 1.898 0.4822 -0.0392 0.0410 +21867TIP3 H220225 0.337 8.356 1.980 0.0127 0.7029 0.5245 +21868TIP3 OH220226 8.323 4.879 2.918 0.2546 -0.1002 -0.6818 +21868TIP3 H120227 8.384 4.939 2.875 1.8412 -0.7856 0.5126 +21868TIP3 H220228 8.332 4.797 2.869 1.4870 -0.6533 0.4137 +21869TIP3 OH220229 10.011 1.003 1.834 0.4990 0.1751 -0.4295 +21869TIP3 H120230 10.061 0.922 1.822 0.4192 -0.0105 0.4837 +21869TIP3 H220231 10.033 1.033 1.922 -1.7216 -0.4187 0.3899 +21870TIP3 OH220232 6.809 0.063 3.616 -0.2700 0.0692 0.2647 +21870TIP3 H120233 6.802 0.120 3.693 -1.1140 -1.2352 1.2103 +21870TIP3 H220234 6.741 -0.003 3.629 0.6007 -1.0960 -0.8147 +21871TIP3 OH220235 6.981 3.549 19.821 -0.1764 -0.1103 0.3126 +21871TIP3 H120236 7.000 3.457 19.803 1.6212 -0.1415 2.0005 +21871TIP3 H220237 6.886 3.553 19.830 -0.2366 -1.9364 0.8139 +21872TIP3 OH220238 3.418 5.060 0.475 0.4123 -0.7585 0.5825 +21872TIP3 H120239 3.439 4.976 0.515 0.8153 0.2551 2.6484 +21872TIP3 H220240 3.349 5.096 0.531 -0.8770 -0.3632 -1.1790 +21873TIP3 OH220241 4.547 6.500 22.157 0.2117 0.3895 0.1370 +21873TIP3 H120242 4.463 6.482 22.199 0.8328 -1.4273 0.7010 +21873TIP3 H220243 4.556 6.430 22.092 1.9907 -0.4507 1.2117 +21874TIP3 OH220244 11.458 11.322 2.318 0.3541 0.2716 -0.0588 +21874TIP3 H120245 11.402 11.257 2.361 0.6158 0.9688 1.4230 +21874TIP3 H220246 11.504 11.274 2.250 -0.6106 -0.7385 -0.0246 +21875TIP3 OH220247 0.063 0.630 22.183 -0.4692 0.2053 -0.2654 +21875TIP3 H120248 0.076 0.542 22.220 -0.4790 -0.6186 -2.1071 +21875TIP3 H220249 -0.032 0.643 22.185 -0.4909 0.0492 -0.2493 +21876TIP3 OH220250 2.574 8.083 1.831 0.0643 -0.5849 0.0045 +21876TIP3 H120251 2.494 8.122 1.796 0.7256 -0.2076 -1.1628 +21876TIP3 H220252 2.627 8.159 1.857 0.9959 -0.7022 -1.4481 +21877TIP3 OH220253 7.484 0.707 20.373 -0.1043 -0.5316 -0.0541 +21877TIP3 H120254 7.460 0.615 20.383 -0.1097 -0.3198 2.6659 +21877TIP3 H220255 7.495 0.719 20.279 -1.3859 -2.9701 -0.5892 +21878TIP3 OH220256 8.158 1.864 1.346 0.4118 0.1331 0.8746 +21878TIP3 H120257 8.191 1.948 1.376 -1.1350 1.0569 0.1465 +21878TIP3 H220258 8.126 1.821 1.425 -0.1004 0.8776 1.0880 +21879TIP3 OH220259 9.747 6.332 0.695 0.4739 0.6822 0.4039 +21879TIP3 H120260 9.742 6.425 0.676 -1.1197 -0.0069 -3.5250 +21879TIP3 H220261 9.835 6.306 0.667 1.0654 1.0148 1.8821 +21880TIP3 OH220262 10.627 0.689 19.651 -0.2266 0.2698 -0.0132 +21880TIP3 H120263 10.630 0.780 19.622 0.5897 0.7298 1.3958 +21880TIP3 H220264 10.704 0.679 19.707 0.0884 -1.5060 -0.7127 +21881TIP3 OH220265 5.607 6.514 1.091 0.5121 0.3607 -0.5340 +21881TIP3 H120266 5.566 6.442 1.138 1.4691 0.7778 1.0414 +21881TIP3 H220267 5.533 6.567 1.059 -0.1937 0.2133 0.7820 +21882TIP3 OH220268 4.734 6.194 21.104 -0.3673 0.3720 0.2983 +21882TIP3 H120269 4.704 6.240 21.183 0.2099 -0.9232 1.3268 +21882TIP3 H220270 4.799 6.252 21.066 -0.8170 1.1243 0.6574 +21883TIP3 OH220271 10.092 7.371 1.299 0.1859 -0.2844 0.5584 +21883TIP3 H120272 10.186 7.385 1.294 0.5821 -2.7338 -1.3998 +21883TIP3 H220273 10.054 7.458 1.289 2.2390 0.5306 -0.9076 +21884TIP3 OH220274 4.597 8.735 22.040 0.3429 0.2265 0.2686 +21884TIP3 H120275 4.609 8.696 22.126 1.3000 0.5891 0.3015 +21884TIP3 H220276 4.623 8.666 21.979 -1.5348 -0.4854 0.2043 +21885TIP3 OH220277 3.361 7.392 2.390 -0.0792 -0.4912 0.2231 +21885TIP3 H120278 3.317 7.311 2.366 0.7239 -1.2954 1.3935 +21885TIP3 H220279 3.438 7.396 2.332 -0.5096 -0.1733 -0.3394 +21886TIP3 OH220280 4.653 5.302 3.866 0.0836 0.2343 -0.3452 +21886TIP3 H120281 4.558 5.300 3.862 -0.1024 3.1813 0.3091 +21886TIP3 H220282 4.676 5.243 3.938 -1.0673 -1.6556 -1.4345 +21887TIP3 OH220283 6.796 9.732 2.443 -0.0556 0.0450 -0.5152 +21887TIP3 H120284 6.721 9.674 2.454 0.7051 -0.9188 -0.1978 +21887TIP3 H220285 6.871 9.672 2.440 0.6403 0.9379 -1.4740 +21888TIP3 OH220286 9.462 3.490 3.522 0.2032 0.4143 0.2408 +21888TIP3 H120287 9.536 3.493 3.582 0.9092 -0.4290 -0.5575 +21888TIP3 H220288 9.472 3.407 3.476 -1.5376 0.0293 0.4874 +21889TIP3 OH220289 10.336 10.435 22.093 -0.6532 0.6858 -0.2007 +21889TIP3 H120290 10.299 10.347 22.083 1.1353 -0.1573 0.0623 +21889TIP3 H220291 10.260 10.493 22.098 -1.8905 -0.8573 -0.2216 +21890TIP3 OH220292 10.133 9.098 0.223 0.4114 -0.6792 0.0006 +21890TIP3 H120293 10.040 9.080 0.212 0.0487 0.4082 1.0882 +21890TIP3 H220294 10.155 9.061 0.309 1.5293 -2.8271 -1.1016 +21891TIP3 OH220295 7.214 9.854 2.970 0.0919 -0.1276 -0.9518 +21891TIP3 H120296 7.289 9.880 3.024 0.1130 -0.7274 -0.6915 +21891TIP3 H220297 7.153 9.814 3.031 -0.0736 -0.4110 -1.3026 +21892TIP3 OH220298 10.342 4.479 1.246 0.1409 0.1395 0.1469 +21892TIP3 H120299 10.267 4.474 1.306 0.1341 -0.0413 0.1236 +21892TIP3 H220300 10.310 4.441 1.164 -0.3251 1.7882 -0.4558 +21893TIP3 OH220301 2.941 11.232 18.990 0.3115 -0.0219 0.3128 +21893TIP3 H120302 2.855 11.198 18.965 -0.4128 0.0679 2.4351 +21893TIP3 H220303 2.977 11.165 19.048 1.3080 0.3472 0.1389 +21894TIP3 OH220304 9.084 0.641 1.082 -0.4363 0.1132 -0.2729 +21894TIP3 H120305 9.154 0.684 1.130 -0.3002 -0.4435 0.0306 +21894TIP3 H220306 9.120 0.555 1.059 -0.6158 0.2453 -1.0885 +21895TIP3 OH220307 6.455 6.807 18.793 -0.1143 0.1101 0.4781 +21895TIP3 H120308 6.414 6.890 18.819 -0.0820 0.8770 -1.7072 +21895TIP3 H220309 6.505 6.829 18.715 2.2473 -1.4009 1.4600 +21896TIP3 OH220310 5.537 1.984 21.532 -0.4724 0.2180 -0.2147 +21896TIP3 H120311 5.556 1.911 21.592 -0.2381 -0.6545 -1.3035 +21896TIP3 H220312 5.459 2.026 21.569 -0.9738 -0.9648 0.1283 +21897TIP3 OH220313 0.796 5.340 0.920 -0.4169 0.4220 0.0709 +21897TIP3 H120314 0.838 5.352 1.005 -0.2834 1.6331 -0.1464 +21897TIP3 H220315 0.812 5.422 0.873 2.6349 -1.4439 -2.5462 +21898TIP3 OH220316 5.847 0.515 2.626 0.0509 0.2430 0.3064 +21898TIP3 H120317 5.831 0.576 2.698 0.9558 0.1726 0.5834 +21898TIP3 H220318 5.762 0.504 2.584 -0.1380 1.6727 0.2709 +21899TIP3 OH220319 9.956 7.691 21.165 0.0543 0.2281 0.3691 +21899TIP3 H120320 9.913 7.657 21.243 1.4996 -1.2956 0.5713 +21899TIP3 H220321 10.046 7.708 21.193 1.1042 -2.0240 -1.3176 +21900TIP3 OH220322 7.954 0.913 0.794 0.2848 -0.3702 0.1221 +21900TIP3 H120323 8.033 0.890 0.746 1.2935 0.4594 1.3345 +21900TIP3 H220324 7.985 0.939 0.880 -1.0536 2.3294 -0.1076 +21901TIP3 OH220325 8.774 5.565 2.842 0.4545 0.2047 -0.4212 +21901TIP3 H120326 8.786 5.628 2.913 0.9524 -0.7965 0.4134 +21901TIP3 H220327 8.779 5.618 2.762 0.5333 1.2579 0.2541 +21902TIP3 OH220328 4.280 7.829 0.504 0.2482 -0.1074 -0.9214 +21902TIP3 H120329 4.274 7.844 0.410 -1.1129 0.2729 -0.7971 +21902TIP3 H220330 4.189 7.816 0.533 0.2015 2.9731 0.8155 +21903TIP3 OH220331 4.589 8.280 21.933 0.3870 0.0264 0.3650 +21903TIP3 H120332 4.534 8.221 21.881 0.9648 -0.6065 0.4528 +21903TIP3 H220333 4.672 8.233 21.943 0.7969 0.7822 0.5981 +21904TIP3 OH220334 0.508 10.247 0.333 -0.0990 -0.7461 -0.3379 +21904TIP3 H120335 0.602 10.234 0.344 -0.2601 -0.6316 1.5286 +21904TIP3 H220336 0.490 10.330 0.378 -1.0364 -0.5097 -1.1034 +21905TIP3 OH220337 4.932 7.424 3.414 0.2314 0.0281 -0.2047 +21905TIP3 H120338 4.855 7.368 3.420 -1.3506 2.1380 0.3178 +21905TIP3 H220339 4.904 7.497 3.359 2.3064 0.2105 -1.1105 +21906TIP3 OH220340 3.908 1.544 1.426 -0.5163 -0.0632 -0.1246 +21906TIP3 H120341 3.830 1.561 1.374 -2.5212 -2.2551 1.8827 +21906TIP3 H220342 3.942 1.460 1.393 0.7695 0.6369 -0.6622 +21907TIP3 OH220343 10.897 7.320 19.278 0.0660 -0.3545 -0.6868 +21907TIP3 H120344 10.830 7.312 19.211 -0.4748 -2.1704 0.0002 +21907TIP3 H220345 10.853 7.293 19.359 0.9924 0.7376 0.2098 +21908TIP3 OH220346 11.188 2.233 20.503 -0.2433 0.3581 0.1793 +21908TIP3 H120347 11.187 2.329 20.499 -1.6063 0.3902 0.8274 +21908TIP3 H220348 11.125 2.211 20.572 2.3587 -0.9285 2.3185 +21909TIP3 OH220349 11.056 9.897 20.654 0.0555 -0.7425 -0.3795 +21909TIP3 H120350 10.961 9.896 20.669 0.3066 -0.0405 1.5778 +21909TIP3 H220351 11.076 9.989 20.638 0.1110 -1.1974 -3.5292 +21910TIP3 OH220352 9.549 3.257 3.000 -0.4660 -0.3989 0.0142 +21910TIP3 H120353 9.630 3.207 3.013 -0.3898 -0.2424 0.1422 +21910TIP3 H220354 9.543 3.266 2.905 -0.4856 -0.6594 -0.0090 +21911TIP3 OH220355 10.772 11.292 0.200 0.5956 -0.1683 -0.5004 +21911TIP3 H120356 10.686 11.295 0.158 0.6287 0.6459 -0.5361 +21911TIP3 H220357 10.781 11.378 0.241 0.5926 -0.9124 1.1387 +21912TIP3 OH220358 4.976 3.747 3.373 0.0452 0.1065 -0.6821 +21912TIP3 H120359 4.999 3.794 3.292 0.5761 -1.3673 -1.4150 +21912TIP3 H220360 4.908 3.685 3.346 1.7573 -1.9361 -0.5266 +21913TIP3 OH220361 3.901 7.784 3.409 0.4056 -0.1245 0.2518 +21913TIP3 H120362 3.837 7.719 3.435 0.8694 -0.0955 1.5460 +21913TIP3 H220363 3.965 7.736 3.356 -0.6870 -0.1342 -1.1205 +21914TIP3 OH220364 7.761 8.596 4.380 -0.4164 -0.1474 0.1450 +21914TIP3 H120365 7.685 8.571 4.434 0.4870 0.1812 1.6444 +21914TIP3 H220366 7.836 8.558 4.426 0.3450 -0.3882 -1.2650 +21915TIP3 OH220367 11.127 6.579 0.987 -0.2543 0.5573 0.1431 +21915TIP3 H120368 11.152 6.519 1.057 0.1707 0.8085 0.2113 +21915TIP3 H220369 11.150 6.533 0.906 0.5410 0.8226 0.2059 +21916TIP3 OH220370 11.112 2.351 19.009 -0.6899 0.3806 0.0746 +21916TIP3 H120371 11.148 2.305 19.085 -0.2979 -1.3427 -1.0818 +21916TIP3 H220372 11.098 2.282 18.945 -0.5052 1.8476 -1.6169 +21917TIP3 OH220373 11.129 1.902 0.855 -0.4080 -0.3812 -0.1423 +21917TIP3 H120374 11.199 1.837 0.843 -0.6055 -0.8762 1.1509 +21917TIP3 H220375 11.074 1.864 0.923 0.1731 1.7108 1.6218 +21918TIP3 OH220376 8.254 7.726 2.936 -0.3897 -0.1116 -0.2431 +21918TIP3 H120377 8.187 7.759 2.996 -1.6428 -1.4684 -0.8107 +21918TIP3 H220378 8.248 7.630 2.944 1.5327 -0.2727 -0.2819 +21919TIP3 OH220379 6.563 10.413 21.145 -0.4449 -1.0969 0.4466 +21919TIP3 H120380 6.568 10.493 21.092 0.8377 -0.9820 0.7222 +21919TIP3 H220381 6.481 10.372 21.117 -1.4588 0.5997 0.7141 +21920TIP3 OH220382 1.758 9.418 18.784 0.4079 -0.4030 0.0335 +21920TIP3 H120383 1.853 9.416 18.794 0.4712 -1.9556 -0.5213 +21920TIP3 H220384 1.727 9.339 18.828 -0.5749 -0.1729 -0.2116 +21921TIP3 OH220385 1.809 2.239 22.310 -0.5332 0.1391 0.5547 +21921TIP3 H120386 1.875 2.170 22.308 0.2384 0.7358 2.4317 +21921TIP3 H220387 1.742 2.211 22.249 1.2946 -0.6732 -1.1786 +21922TIP3 OH220388 10.565 7.447 2.161 -0.1046 -0.3445 -0.1442 +21922TIP3 H120389 10.474 7.449 2.130 0.0477 0.2902 -0.5860 +21922TIP3 H220390 10.610 7.510 2.104 0.6631 -0.8395 -0.0896 +21923TIP3 OH220391 4.428 1.158 22.422 -0.4451 -0.4764 -0.4135 +21923TIP3 H120392 4.482 1.236 22.409 -0.0196 -0.7700 -0.4295 +21923TIP3 H220393 4.339 1.192 22.430 -0.1950 0.0614 0.1753 +21924TIP3 OH220394 1.477 11.008 2.087 0.3801 0.5113 -0.3829 +21924TIP3 H120395 1.468 11.025 1.993 -0.1058 -0.3154 -0.5019 +21924TIP3 H220396 1.452 11.090 2.129 1.9525 1.3372 -0.9967 +21925TIP3 OH220397 3.336 3.823 1.554 -0.0544 0.4046 -0.0972 +21925TIP3 H120398 3.259 3.875 1.576 -1.3398 -2.1442 2.1091 +21925TIP3 H220399 3.310 3.772 1.477 -0.8119 -0.7355 0.8710 +21926TIP3 OH220400 2.205 2.268 21.442 -0.2129 0.4788 0.5197 +21926TIP3 H120401 2.278 2.212 21.469 0.2246 0.6165 -0.3321 +21926TIP3 H220402 2.200 2.335 21.510 -0.2565 -0.1545 1.1515 +21927TIP3 OH220403 5.413 8.242 2.316 0.0318 -0.3972 0.0958 +21927TIP3 H120404 5.337 8.231 2.260 -0.0661 -1.3986 0.4017 +21927TIP3 H220405 5.488 8.236 2.257 -0.1218 1.7736 -0.3863 +21928TIP3 OH220406 5.386 0.731 21.164 0.2869 -0.3143 0.2115 +21928TIP3 H120407 5.302 0.771 21.143 -0.5405 -1.3341 1.3904 +21928TIP3 H220408 5.388 0.729 21.260 0.6917 -2.2056 0.2086 +21929TIP3 OH220409 11.048 8.033 18.945 0.6935 -0.2024 0.3360 +21929TIP3 H120410 11.064 8.099 19.013 -0.7700 -0.0657 0.5852 +21929TIP3 H220411 11.029 8.083 18.866 2.1933 -0.3624 -0.1630 +21930TIP3 OH220412 6.205 7.260 19.866 0.5023 -0.0576 0.2793 +21930TIP3 H120413 6.114 7.284 19.848 0.9217 0.4582 -1.3339 +21930TIP3 H220414 6.247 7.342 19.893 0.2306 -0.5377 2.3024 +21931TIP3 OH220415 11.209 4.899 1.736 -0.7841 -0.2212 -0.1019 +21931TIP3 H120416 11.296 4.929 1.708 -1.0620 0.1033 -0.6224 +21931TIP3 H220417 11.149 4.967 1.706 -1.2296 -0.4632 0.2222 +21932TIP3 OH220418 6.775 2.994 2.572 -0.1462 0.1193 0.1548 +21932TIP3 H120419 6.858 2.983 2.618 -0.2532 -1.4469 0.0213 +21932TIP3 H220420 6.790 3.068 2.512 0.7549 0.6174 0.9669 +21933TIP3 OH220421 3.263 8.268 2.734 0.4425 -0.1588 0.2042 +21933TIP3 H120422 3.280 8.362 2.725 1.6175 -0.5054 -1.6450 +21933TIP3 H220423 3.269 8.252 2.828 -0.7421 1.7606 0.6724 +21934TIP3 OH220424 9.814 10.486 1.092 0.6670 -0.3089 0.1743 +21934TIP3 H120425 9.834 10.403 1.134 -0.7083 -0.8321 -0.1615 +21934TIP3 H220426 9.835 10.552 1.159 0.9482 -0.9644 0.7440 +21935TIP3 OH220427 4.348 1.608 18.915 -0.2173 0.0798 0.0355 +21935TIP3 H120428 4.389 1.596 18.829 -0.2640 -0.0756 0.0351 +21935TIP3 H220429 4.401 1.553 18.974 0.0155 0.4430 0.1670 +21936TIP3 OH220430 7.491 1.220 19.333 -0.5661 -0.1313 -0.0888 +21936TIP3 H120431 7.400 1.250 19.330 -0.4524 0.3154 0.6246 +21936TIP3 H220432 7.535 1.284 19.389 -0.1524 -1.2290 0.8604 +21937TIP3 OH220433 3.839 0.818 19.973 0.2291 -0.1655 -0.2498 +21937TIP3 H120434 3.926 0.827 19.935 -0.0918 -0.3018 -1.0336 +21937TIP3 H220435 3.779 0.840 19.902 -0.3750 0.2306 0.3671 +21938TIP3 OH220436 0.785 4.942 1.738 -0.8760 0.4979 0.0474 +21938TIP3 H120437 0.867 4.898 1.763 -1.6872 -1.1877 -0.1106 +21938TIP3 H220438 0.789 5.026 1.783 0.1287 -0.2851 1.5419 +21939TIP3 OH220439 9.593 8.800 1.340 0.2175 0.7275 0.4774 +21939TIP3 H120440 9.549 8.881 1.365 -0.5649 0.7220 -0.7852 +21939TIP3 H220441 9.681 8.828 1.314 -0.5471 1.4532 -1.5090 +21940TIP3 OH220442 0.447 0.511 0.490 0.5278 -0.1227 -0.1918 +21940TIP3 H120443 0.403 0.465 0.418 -0.5497 0.2744 0.1935 +21940TIP3 H220444 0.384 0.577 0.519 1.9006 1.3727 -0.4854 +21941TIP3 OH220445 7.227 1.589 3.073 0.0203 -0.1098 -0.7223 +21941TIP3 H120446 7.272 1.661 3.118 -0.2680 -0.4221 0.0854 +21941TIP3 H220447 7.284 1.568 2.999 0.6359 0.2546 -0.3626 +21942TIP3 OH220448 3.305 0.228 2.227 0.2097 0.1929 -0.5244 +21942TIP3 H120449 3.329 0.278 2.305 -2.4314 0.4691 0.2248 +21942TIP3 H220450 3.388 0.197 2.192 1.5236 0.0864 2.3812 +21943TIP3 OH220451 4.210 5.626 19.496 -0.1914 -0.2576 -0.3096 +21943TIP3 H120452 4.172 5.700 19.543 2.7760 -0.6826 3.2385 +21943TIP3 H220453 4.135 5.569 19.477 -1.9634 1.4167 1.1831 +21944TIP3 OH220454 8.073 9.345 21.722 0.2746 -0.2476 0.4448 +21944TIP3 H120455 8.148 9.369 21.667 -0.6462 2.5550 0.2374 +21944TIP3 H220456 8.003 9.405 21.695 -2.6705 -3.7469 -0.4894 +21945TIP3 OH220457 5.940 9.715 22.290 -0.4117 0.1457 0.3732 +21945TIP3 H120458 5.903 9.799 22.263 2.0114 0.2543 -3.2575 +21945TIP3 H220459 5.884 9.649 22.248 -0.7209 0.0161 0.9785 +21946TIP3 OH220460 8.376 10.592 1.438 -0.2713 0.0842 -0.0172 +21946TIP3 H120461 8.285 10.583 1.412 -0.4994 2.7702 -0.4253 +21946TIP3 H220462 8.423 10.606 1.355 0.6148 -1.6704 0.1484 +21947TIP3 OH220463 2.100 8.020 0.452 0.1976 0.3201 -0.1445 +21947TIP3 H120464 2.041 8.054 0.385 -1.3712 -1.1116 0.4228 +21947TIP3 H220465 2.133 7.938 0.416 -0.6936 -0.4879 0.7947 +21948TIP3 OH220466 0.946 4.328 20.577 -0.1070 0.1472 0.4576 +21948TIP3 H120467 0.871 4.372 20.616 0.0113 -1.4081 2.6631 +21948TIP3 H220468 0.968 4.259 20.640 2.5575 -0.0779 -0.6000 +21949TIP3 OH220469 0.671 5.345 1.825 0.1018 -0.1682 0.5479 +21949TIP3 H120470 0.738 5.284 1.794 -1.9171 -2.2104 -0.1069 +21949TIP3 H220471 0.698 5.367 1.914 1.4930 -1.1422 0.4061 +21950TIP3 OH220472 10.907 4.115 20.532 -0.2890 0.1020 -0.1965 +21950TIP3 H120473 10.959 4.096 20.454 -2.1772 -1.1596 -1.2083 +21950TIP3 H220474 10.969 4.104 20.605 0.8653 -1.3613 -1.3426 +21951TIP3 OH220475 2.923 8.140 1.035 -0.0160 -0.6869 -0.2330 +21951TIP3 H120476 2.987 8.069 1.027 0.7906 0.2193 -3.0006 +21951TIP3 H220477 2.902 8.142 1.128 2.5740 -2.2510 0.5105 +21952TIP3 OH220478 7.491 10.689 0.372 0.3801 0.1343 0.4574 +21952TIP3 H120479 7.402 10.697 0.408 0.7316 -0.5926 1.5367 +21952TIP3 H220480 7.484 10.618 0.308 0.3702 -0.5444 1.1982 +21953TIP3 OH220481 1.929 1.450 18.806 0.2576 -0.1893 0.7339 +21953TIP3 H120482 1.981 1.384 18.852 -1.0808 -1.8379 -0.0215 +21953TIP3 H220483 1.955 1.441 18.714 -1.3205 -1.0869 0.3284 +21954TIP3 OH220484 9.431 7.398 1.924 0.3829 0.1365 0.0367 +21954TIP3 H120485 9.375 7.430 1.853 1.0600 0.1081 -0.5229 +21954TIP3 H220486 9.507 7.362 1.879 -0.2432 -2.1001 0.6328 +21955TIP3 OH220487 6.627 7.382 2.254 0.0551 -0.3127 0.5256 +21955TIP3 H120488 6.668 7.313 2.202 2.1751 0.2583 1.3148 +21955TIP3 H220489 6.698 7.414 2.310 -1.4574 0.9426 1.8043 +21956TIP3 OH220490 6.387 6.067 1.260 -0.0361 0.3333 -0.2162 +21956TIP3 H120491 6.335 6.077 1.180 0.8028 0.6882 -0.7331 +21956TIP3 H220492 6.453 6.001 1.236 -0.8544 -0.8877 0.7521 +21957TIP3 OH220493 10.433 0.333 2.910 0.1949 0.4939 0.1293 +21957TIP3 H120494 10.490 0.404 2.939 0.9634 0.4901 -1.2745 +21957TIP3 H220495 10.474 0.254 2.944 -0.1600 0.6493 0.9269 +21958TIP3 OH220496 1.416 0.397 0.680 -0.6000 -0.2669 -0.7589 +21958TIP3 H120497 1.438 0.465 0.617 0.9375 -0.6948 -0.7199 +21958TIP3 H220498 1.325 0.415 0.704 0.0726 2.4718 0.1139 +21959TIP3 OH220499 3.093 0.723 20.601 -0.1655 0.3412 -0.5947 +21959TIP3 H120500 3.027 0.677 20.652 -1.8987 2.0632 -1.1606 +21959TIP3 H220501 3.044 0.788 20.551 1.9633 1.7876 -0.9489 +21960TIP3 OH220502 6.433 0.682 20.464 0.4407 -0.1386 -0.5898 +21960TIP3 H120503 6.374 0.697 20.389 -0.2804 0.1953 0.0361 +21960TIP3 H220504 6.473 0.597 20.445 -0.7391 -0.6821 -0.7126 +21961TIP3 OH220505 6.254 8.936 2.652 0.3927 0.1966 -0.7976 +21961TIP3 H120506 6.339 8.971 2.678 -0.2574 0.8555 0.5738 +21961TIP3 H220507 6.248 8.852 2.698 0.6202 -0.2255 -1.5287 +21962TIP3 OH220508 7.910 5.433 1.763 -0.1374 -0.6766 -0.2171 +21962TIP3 H120509 7.967 5.499 1.724 0.4594 0.1866 1.9194 +21962TIP3 H220510 7.822 5.458 1.735 0.2364 0.0056 -0.8244 +21963TIP3 OH220511 6.047 8.509 20.728 -0.2296 -0.2216 0.0883 +21963TIP3 H120512 6.104 8.580 20.699 1.2628 -1.2027 0.4625 +21963TIP3 H220513 5.960 8.548 20.733 0.3373 1.2507 -0.8461 +21964TIP3 OH220514 9.793 9.667 3.093 0.1682 0.1256 -0.7790 +21964TIP3 H120515 9.773 9.679 3.186 1.7150 -0.0896 -0.3917 +21964TIP3 H220516 9.850 9.590 3.091 1.3700 1.0124 -1.7261 +21965TIP3 OH220517 10.647 3.515 1.648 -0.2382 -0.1880 -0.4936 +21965TIP3 H120518 10.680 3.585 1.591 -1.5896 1.4371 0.6398 +21965TIP3 H220519 10.605 3.561 1.721 -1.6889 -2.1697 -0.0005 +21966TIP3 OH220520 8.870 1.495 19.148 0.1012 0.6886 -0.7180 +21966TIP3 H120521 8.797 1.553 19.125 0.0505 1.3853 0.9967 +21966TIP3 H220522 8.885 1.442 19.070 -0.3921 2.4672 -2.0927 +21967TIP3 OH220523 10.783 8.761 20.406 0.6384 0.2670 0.6312 +21967TIP3 H120524 10.821 8.698 20.346 -0.9056 -1.0391 0.9470 +21967TIP3 H220525 10.807 8.847 20.370 2.0329 -0.4888 -0.2983 +21968TIP3 OH220526 9.408 10.598 19.728 0.3651 -0.1081 -0.5361 +21968TIP3 H120527 9.381 10.638 19.645 0.3809 0.6394 -0.1870 +21968TIP3 H220528 9.383 10.662 19.795 -0.9350 -1.2939 0.1760 +21969TIP3 OH220529 2.515 10.204 2.434 0.0375 0.2131 0.2658 +21969TIP3 H120530 2.490 10.227 2.523 -1.0407 1.3189 -0.3074 +21969TIP3 H220531 2.528 10.288 2.390 -3.4420 -0.0866 -1.7173 +21970TIP3 OH220532 7.331 2.099 22.146 0.3589 -0.1779 0.5468 +21970TIP3 H120533 7.421 2.098 22.113 -0.3713 0.8001 -1.7298 +21970TIP3 H220534 7.312 2.192 22.159 -0.5886 -0.2954 0.0826 +21971TIP3 OH220535 5.165 4.125 22.010 0.1112 -0.3730 0.0609 +21971TIP3 H120536 5.153 4.040 22.052 -1.1464 -0.8122 -1.1292 +21971TIP3 H220537 5.150 4.108 21.917 1.6172 0.8160 -0.4358 +21972TIP3 OH220538 5.354 7.875 0.728 0.4859 -0.0940 -0.0427 +21972TIP3 H120539 5.369 7.787 0.763 1.1463 -1.0920 -2.6208 +21972TIP3 H220540 5.297 7.916 0.792 0.9529 -2.0482 1.7468 +21973TIP3 OH220541 11.165 6.290 20.042 0.0993 -0.4129 -0.1088 +21973TIP3 H120542 11.193 6.202 20.017 -0.0286 -0.2993 -0.6667 +21973TIP3 H220543 11.189 6.345 19.967 2.7826 0.5612 1.3403 +21974TIP3 OH220544 10.718 4.767 1.339 -0.3399 0.5095 0.5943 +21974TIP3 H120545 10.810 4.791 1.327 -0.3825 -0.0030 -1.0175 +21974TIP3 H220546 10.721 4.681 1.382 0.0839 -0.8628 -1.9371 +21975TIP3 OH220547 1.889 6.969 1.417 -0.3420 0.3193 0.4806 +21975TIP3 H120548 1.971 7.015 1.396 -0.3357 -0.6547 -2.0421 +21975TIP3 H220549 1.828 6.998 1.349 -1.0503 -1.4801 0.2983 +21976TIP3 OH220550 4.716 4.683 3.372 -0.1368 -0.0352 -0.6814 +21976TIP3 H120551 4.754 4.596 3.385 1.3478 0.8927 1.9780 +21976TIP3 H220552 4.672 4.677 3.287 0.3698 -3.1828 -0.8611 +21977TIP3 OH220553 7.391 5.913 20.943 -0.1415 -0.7737 0.1491 +21977TIP3 H120554 7.400 5.906 20.848 2.0176 -0.8039 0.3027 +21977TIP3 H220555 7.441 5.991 20.966 0.6738 -1.6368 1.3974 +21978TIP3 OH220556 7.889 6.430 20.636 0.0500 0.3067 -0.0670 +21978TIP3 H120557 7.815 6.389 20.680 0.5043 -0.5760 -0.1089 +21978TIP3 H220558 7.850 6.499 20.582 -0.6709 0.2976 0.4282 +21979TIP3 OH220559 11.479 2.083 1.325 0.1731 -0.4835 0.1552 +21979TIP3 H120560 11.529 2.050 1.250 -1.6792 -1.6491 -0.6268 +21979TIP3 H220561 11.460 2.005 1.378 -1.3960 -0.1856 0.0635 +21980TIP3 OH220562 5.525 1.539 22.262 -0.1719 -0.1180 0.3226 +21980TIP3 H120563 5.602 1.576 22.218 -1.1274 0.3582 -1.0007 +21980TIP3 H220564 5.528 1.446 22.240 1.1775 -0.5679 2.0852 +21981TIP3 OH220565 2.362 5.946 2.808 -0.2044 0.6788 0.0837 +21981TIP3 H120566 2.435 6.002 2.834 -0.4313 2.0037 -1.9099 +21981TIP3 H220567 2.402 5.876 2.757 0.0292 -0.8307 2.2127 +21982TIP3 OH220568 3.785 5.090 3.376 0.5972 0.3769 -0.7666 +21982TIP3 H120569 3.841 5.102 3.452 -1.5008 0.7687 0.8168 +21982TIP3 H220570 3.744 5.176 3.363 -1.3588 -0.4291 -0.3478 +21983TIP3 OH220571 0.096 1.623 2.745 0.8530 -0.8147 -0.2075 +21983TIP3 H120572 0.005 1.593 2.752 0.3630 0.7910 0.7171 +21983TIP3 H220573 0.128 1.582 2.664 -0.8359 -1.0454 -0.8018 +21984TIP3 OH220574 10.833 4.903 19.143 -0.3775 -0.6424 -0.2738 +21984TIP3 H120575 10.772 4.975 19.129 0.0689 -0.2049 -0.0309 +21984TIP3 H220576 10.862 4.879 19.055 -1.3290 -1.2487 -0.4377 +21985TIP3 OH220577 1.372 7.683 3.075 0.1757 -0.1113 0.4168 +21985TIP3 H120578 1.292 7.726 3.106 0.0866 -0.7928 1.1495 +21985TIP3 H220579 1.350 7.655 2.986 -0.2649 0.0427 0.4744 +21986TIP3 OH220580 6.238 7.338 19.239 0.1219 -0.4935 0.0282 +21986TIP3 H120581 6.190 7.418 19.257 1.5030 0.1157 1.2138 +21986TIP3 H220582 6.200 7.273 19.298 -0.2999 -0.4517 -0.1922 +21987TIP3 OH220583 0.321 7.861 20.353 0.0302 -0.6967 -0.2834 +21987TIP3 H120584 0.329 7.814 20.436 -1.9622 -2.2813 -0.9036 +21987TIP3 H220585 0.404 7.907 20.344 -0.0285 0.2749 2.9781 +21988TIP3 OH220586 6.876 1.282 20.765 0.1695 -0.3078 -0.3196 +21988TIP3 H120587 6.890 1.268 20.858 -0.0265 0.1662 -0.2136 +21988TIP3 H220588 6.926 1.213 20.722 -0.5022 -1.1050 0.1635 +21989TIP3 OH220589 11.501 11.176 20.440 0.2587 -0.1883 0.3736 +21989TIP3 H120590 11.592 11.193 20.412 0.4343 0.6020 1.3550 +21989TIP3 H220591 11.451 11.249 20.403 -0.0612 -0.8427 -0.5098 +21990TIP3 OH220592 9.773 6.106 22.013 -0.2236 -0.1117 -0.1963 +21990TIP3 H120593 9.850 6.119 22.069 -0.8789 -1.5265 1.1046 +21990TIP3 H220594 9.701 6.095 22.074 -1.0303 -1.3609 -1.3251 +21991TIP3 OH220595 6.338 9.563 2.557 -0.6230 0.0234 0.1006 +21991TIP3 H120596 6.359 9.656 2.566 0.0936 -0.1600 0.3628 +21991TIP3 H220597 6.378 9.537 2.474 -0.6007 -0.1123 0.1533 +21992TIP3 OH220598 0.784 8.789 20.477 -0.6895 0.2386 -0.0289 +21992TIP3 H120599 0.714 8.852 20.459 0.7268 1.9350 0.0697 +21992TIP3 H220600 0.798 8.744 20.394 -0.8172 1.0635 -0.5175 +21993TIP3 OH220601 6.558 5.330 2.725 -0.2171 -0.1635 0.1992 +21993TIP3 H120602 6.490 5.301 2.663 0.0076 1.0987 -0.6652 +21993TIP3 H220603 6.540 5.422 2.739 0.2609 -0.2393 1.3827 +21994TIP3 OH220604 5.194 7.167 21.882 0.0474 -0.0367 -0.1752 +21994TIP3 H120605 5.244 7.087 21.867 0.0855 0.1874 -1.3363 +21994TIP3 H220606 5.140 7.177 21.803 -0.0698 0.9872 0.0206 +21995TIP3 OH220607 0.966 2.329 20.958 -0.3166 0.4058 0.3274 +21995TIP3 H120608 1.002 2.322 21.047 -0.8262 -1.5661 0.4226 +21995TIP3 H220609 0.874 2.354 20.972 -0.5464 -0.4501 0.4061 +21996TIP3 OH220610 11.369 2.061 22.124 -0.0114 0.1105 -0.0841 +21996TIP3 H120611 11.313 2.114 22.180 0.4768 -1.0297 1.5300 +21996TIP3 H220612 11.395 1.986 22.178 2.2119 0.0532 -1.1021 +21997TIP3 OH220613 10.775 2.410 0.250 0.0617 0.0572 -0.0014 +21997TIP3 H120614 10.783 2.419 0.345 2.2478 -1.0396 -0.0258 +21997TIP3 H220615 10.754 2.499 0.220 -1.6064 0.2468 1.5326 +21998TIP3 OH220616 7.283 0.858 21.232 -0.2767 0.2578 -0.4360 +21998TIP3 H120617 7.224 0.801 21.282 -0.8276 -1.5526 -2.9333 +21998TIP3 H220618 7.245 0.860 21.144 1.9392 1.2654 -1.4460 +21999TIP3 OH220619 5.731 1.814 22.480 0.0028 -0.5150 0.2269 +21999TIP3 H120620 5.680 1.894 22.468 -2.1073 -2.1237 -3.4078 +21999TIP3 H220621 5.687 1.769 22.553 -1.0925 0.0456 -0.0586 +22000TIP3 OH220622 2.662 11.351 21.044 0.4496 -0.0447 -0.4663 +22000TIP3 H120623 2.745 11.315 21.010 0.5468 -0.8312 0.5597 +22000TIP3 H220624 2.632 11.286 21.107 0.6648 1.6815 1.5317 +22001TIP3 OH220625 1.579 3.861 2.368 -0.4219 -0.6073 0.3264 +22001TIP3 H120626 1.672 3.876 2.385 -0.5724 1.4747 -0.3906 +22001TIP3 H220627 1.534 3.927 2.420 -1.3860 -0.4119 -0.7204 +22002TIP3 OH220628 8.351 10.541 22.393 0.2390 0.6548 0.6447 +22002TIP3 H120629 8.411 10.567 22.322 1.1449 -0.2469 1.0554 +22002TIP3 H220630 8.336 10.448 22.377 -0.5537 0.7325 0.9291 +22003TIP3 OH220631 0.792 0.552 22.202 0.2287 -0.0205 0.4607 +22003TIP3 H120632 0.822 0.486 22.264 -0.9397 0.5833 1.7270 +22003TIP3 H220633 0.828 0.634 22.236 -0.8140 0.3801 0.6282 +22004TIP3 OH220634 4.484 4.196 1.464 0.6294 -0.0138 -0.1251 +22004TIP3 H120635 4.443 4.271 1.506 1.4941 -0.3878 1.4765 +22004TIP3 H220636 4.551 4.234 1.407 0.5636 0.4518 0.1035 +22005TIP3 OH220637 2.718 6.455 1.120 -0.0091 -0.0858 0.3233 +22005TIP3 H120638 2.765 6.375 1.098 1.4285 0.5326 1.0441 +22005TIP3 H220639 2.783 6.511 1.161 -0.8233 1.7139 -0.7186 +22006TIP3 OH220640 5.242 3.279 20.676 0.3478 0.4173 0.1121 +22006TIP3 H120641 5.272 3.190 20.694 -0.1877 0.1950 -0.0507 +22006TIP3 H220642 5.150 3.279 20.705 0.5053 1.0772 0.6298 +22007TIP3 OH220643 9.354 4.364 1.711 -0.3780 0.2012 0.1899 +22007TIP3 H120644 9.426 4.312 1.747 0.1788 0.3836 -0.6258 +22007TIP3 H220645 9.347 4.440 1.768 -0.4024 -0.1749 0.6912 +22008TIP3 OH220646 9.527 3.032 21.223 -0.7048 -0.8830 -0.0477 +22008TIP3 H120647 9.463 2.971 21.260 -2.1059 0.7773 0.3935 +22008TIP3 H220648 9.526 3.014 21.129 -1.1634 -1.4900 0.0683 +22009TIP3 OH220649 7.472 5.187 0.201 0.2637 0.4073 -0.6192 +22009TIP3 H120650 7.562 5.215 0.189 0.5161 0.1380 0.4799 +22009TIP3 H220651 7.422 5.268 0.207 0.8363 0.6765 1.4812 +22010TIP3 OH220652 2.729 9.407 21.749 -0.1201 -0.5374 0.2031 +22010TIP3 H120653 2.697 9.351 21.677 -1.3207 -1.7496 1.6111 +22010TIP3 H220654 2.775 9.346 21.807 -1.8140 -0.1937 1.9930 +22011TIP3 OH220655 6.986 3.304 19.690 0.1922 -0.5464 -0.3222 +22011TIP3 H120656 6.987 3.261 19.604 -2.9164 0.3045 -0.9327 +22011TIP3 H220657 6.925 3.251 19.742 0.0838 0.3601 0.5050 +22012TIP3 OH220658 6.059 7.023 2.654 0.8139 0.4661 0.0877 +22012TIP3 H120659 6.011 7.070 2.586 -0.6825 1.6993 1.8886 +22012TIP3 H220660 6.145 7.064 2.655 1.2405 -0.2883 -1.7202 +22013TIP3 OH220661 8.200 9.385 0.841 0.1975 0.7652 0.3972 +22013TIP3 H120662 8.105 9.374 0.850 0.4073 -2.6055 -0.1679 +22013TIP3 H220663 8.237 9.323 0.904 2.0773 2.2508 0.8424 +22014TIP3 OH220664 6.498 3.598 1.174 0.0289 -0.1341 -0.5399 +22014TIP3 H120665 6.473 3.684 1.140 -0.6440 0.8328 2.1533 +22014TIP3 H220666 6.421 3.543 1.158 -0.0627 0.1336 -1.0353 +22015TIP3 OH220667 5.636 0.502 19.300 -0.2516 0.0551 -0.3371 +22015TIP3 H120668 5.613 0.423 19.350 0.4283 -1.0466 -1.7002 +22015TIP3 H220669 5.731 0.498 19.293 -0.0600 1.8053 0.8221 +22016TIP3 OH220670 7.092 4.791 3.673 0.0896 -0.1112 -0.3653 +22016TIP3 H120671 7.175 4.783 3.721 -1.3084 -2.7078 1.9120 +22016TIP3 H220672 7.072 4.702 3.644 -1.5046 0.6119 -1.6791 +22017TIP3 OH220673 9.035 5.577 20.807 0.0545 -0.2794 -0.4132 +22017TIP3 H120674 8.942 5.595 20.799 0.0127 0.3462 1.1571 +22017TIP3 H220675 9.041 5.501 20.866 0.5426 -0.2762 -0.4483 +22018TIP3 OH220676 7.242 5.126 2.876 0.1486 -0.1043 0.0653 +22018TIP3 H120677 7.274 5.117 2.786 -0.8678 -1.9459 -0.1657 +22018TIP3 H220678 7.317 5.103 2.931 0.7611 0.9739 -0.2970 +22019TIP3 OH220679 9.093 10.624 22.309 -0.3643 0.9674 0.3380 +22019TIP3 H120680 9.115 10.713 22.337 0.9681 0.5792 0.6017 +22019TIP3 H220681 9.050 10.585 22.386 0.7189 0.8104 0.8860 +22020TIP3 OH220682 1.836 7.136 0.702 0.0957 -0.0840 -0.3039 +22020TIP3 H120683 1.852 7.176 0.788 1.1881 -1.0718 -0.0277 +22020TIP3 H220684 1.805 7.048 0.723 -4.9018 1.2412 -0.8039 +22021TIP3 OH220685 11.310 1.294 1.875 -0.0561 -0.3276 0.0856 +22021TIP3 H120686 11.303 1.208 1.834 0.4002 -0.3160 -0.0145 +22021TIP3 H220687 11.292 1.277 1.968 0.4271 -0.5955 0.1345 +22022TIP3 OH220688 4.514 5.931 21.277 -0.0013 0.2965 -0.0156 +22022TIP3 H120689 4.453 5.998 21.245 0.1165 1.0026 1.1706 +22022TIP3 H220690 4.526 5.872 21.203 -3.3957 -0.8192 0.1694 +22023TIP3 OH220691 11.448 4.482 0.335 -0.7223 0.0403 0.0987 +22023TIP3 H120692 11.402 4.420 0.279 -0.9143 -0.3239 0.6574 +22023TIP3 H220693 11.540 4.456 0.329 -0.7373 0.0244 -0.0712 +22024TIP3 OH220694 6.159 1.364 1.564 -0.6224 -0.0447 -0.1668 +22024TIP3 H120695 6.160 1.399 1.653 -0.8700 -0.9356 0.1964 +22024TIP3 H220696 6.122 1.435 1.511 -0.3687 0.5342 0.4166 +22025TIP3 OH220697 8.576 3.221 21.497 0.2765 -0.5649 0.4202 +22025TIP3 H120698 8.614 3.297 21.541 1.0499 0.8020 -2.3698 +22025TIP3 H220699 8.551 3.253 21.410 1.7460 -3.7053 -1.3698 +22026TIP3 OH220700 7.944 8.816 20.366 0.2432 -0.0094 0.1736 +22026TIP3 H120701 7.893 8.852 20.439 -0.7936 -0.3634 -0.3580 +22026TIP3 H220702 8.034 8.820 20.397 -0.2638 -1.5214 2.1085 +22027TIP3 OH220703 10.669 0.084 20.558 0.2875 0.2271 -0.1947 +22027TIP3 H120704 10.619 0.092 20.477 0.2033 -0.5376 -0.2247 +22027TIP3 H220705 10.640 0.001 20.596 1.0389 0.1063 0.1245 +22028TIP3 OH220706 1.523 2.264 21.144 0.2384 -0.1896 -0.0825 +22028TIP3 H120707 1.598 2.216 21.109 1.3288 1.0865 0.4073 +22028TIP3 H220708 1.508 2.227 21.231 1.9084 1.1588 0.8289 +22029TIP3 OH220709 4.701 10.466 20.584 0.1354 -0.1063 -1.0044 +22029TIP3 H120710 4.794 10.487 20.572 0.3127 -0.3636 -0.0972 +22029TIP3 H220711 4.692 10.443 20.676 -0.6260 -1.1411 -1.3111 +22030TIP3 OH220712 10.516 3.162 0.387 0.4445 -0.1436 -0.0218 +22030TIP3 H120713 10.604 3.130 0.408 0.3313 0.2081 1.0211 +22030TIP3 H220714 10.458 3.087 0.406 0.4024 -0.0081 0.3950 +22031TIP3 OH220715 9.043 4.133 21.996 -0.0404 0.2796 0.0172 +22031TIP3 H120716 8.968 4.109 21.942 0.0611 1.6539 -0.7853 +22031TIP3 H220717 9.052 4.061 22.058 -0.8754 -0.7945 -1.0566 +22032TIP3 OH220718 3.084 5.447 1.830 -0.1068 0.3904 -0.2156 +22032TIP3 H120719 3.013 5.426 1.890 0.5232 -0.6500 0.2092 +22032TIP3 H220720 3.045 5.503 1.764 -1.8364 -1.6994 -1.0939 +22033TIP3 OH220721 4.284 6.896 21.774 0.1780 -0.3483 -0.3178 +22033TIP3 H120722 4.336 6.818 21.757 0.0457 -1.0164 2.0159 +22033TIP3 H220723 4.311 6.958 21.706 1.8516 -1.6876 -0.9468 +22034TIP3 OH220724 0.884 0.986 0.442 0.6096 -0.3215 -0.1115 +22034TIP3 H120725 0.975 0.957 0.439 1.0818 0.8859 1.3444 +22034TIP3 H220726 0.833 0.905 0.435 1.7133 -0.9199 -2.3009 +22035TIP3 OH220727 2.744 10.429 0.191 0.2561 0.1037 0.0794 +22035TIP3 H120728 2.670 10.380 0.227 1.0245 -0.6008 0.7527 +22035TIP3 H220729 2.755 10.393 0.102 2.0049 -2.4325 1.1971 +22036TIP3 OH220730 4.644 10.724 20.480 0.1733 -0.0884 -0.2235 +22036TIP3 H120731 4.682 10.653 20.532 0.9919 -0.9949 -1.9827 +22036TIP3 H220732 4.622 10.683 20.397 1.2499 1.8450 -1.5230 +22037TIP3 OH220733 6.788 9.472 3.153 0.0053 0.0198 -0.4268 +22037TIP3 H120734 6.858 9.417 3.188 -0.9899 -1.1413 -0.1930 +22037TIP3 H220735 6.813 9.487 3.061 0.7285 -0.0779 -0.2522 +22038TIP3 OH220736 3.870 10.784 21.970 0.7593 0.1371 0.4367 +22038TIP3 H120737 3.907 10.859 21.923 -0.7871 1.7153 1.5584 +22038TIP3 H220738 3.782 10.814 21.995 0.8271 -1.3288 2.6450 +22039TIP3 OH220739 11.474 3.166 1.682 0.5621 -0.3903 -0.2185 +22039TIP3 H120740 11.519 3.212 1.754 1.2676 0.4222 -1.1473 +22039TIP3 H220741 11.451 3.236 1.620 -0.0468 -1.0766 -0.7819 +22040TIP3 OH220742 0.646 10.397 1.309 -0.5601 0.0390 0.1781 +22040TIP3 H120743 0.652 10.476 1.363 -0.2673 -0.2710 0.6036 +22040TIP3 H220744 0.730 10.393 1.264 -0.2370 -0.4893 0.8090 +22041TIP3 OH220745 7.417 5.126 21.443 0.1226 0.1875 -0.1622 +22041TIP3 H120746 7.442 5.209 21.484 1.3860 -0.2122 -0.0668 +22041TIP3 H220747 7.394 5.069 21.516 -3.1597 1.1262 -0.3229 +22042TIP3 OH220748 8.022 6.581 1.434 0.0511 -0.2739 -0.0524 +22042TIP3 H120749 8.005 6.602 1.342 1.4406 0.0952 -0.2493 +22042TIP3 H220750 8.091 6.515 1.431 -1.0592 -1.5065 0.7048 +22043TIP3 OH220751 5.986 7.690 3.367 -0.4792 -0.4141 -0.2413 +22043TIP3 H120752 5.905 7.738 3.350 0.1263 1.0144 0.7216 +22043TIP3 H220753 5.994 7.690 3.463 1.0696 0.2108 -0.3425 +22044TIP3 OH220754 9.705 5.843 20.910 -0.3349 -0.3342 0.5039 +22044TIP3 H120755 9.719 5.910 20.976 -0.5546 1.5922 -1.2881 +22044TIP3 H220756 9.768 5.774 20.931 2.1684 1.8427 0.6534 +22045TIP3 OH220757 9.855 7.154 0.897 -0.0840 -0.1567 0.1586 +22045TIP3 H120758 9.891 7.130 0.983 -0.3459 0.5216 0.4640 +22045TIP3 H220759 9.766 7.185 0.915 0.5362 1.9541 -0.0537 +22046TIP3 OH220760 2.572 6.518 0.043 0.5377 -0.2905 -0.2086 +22046TIP3 H120761 2.546 6.608 0.020 1.9880 0.2017 -0.0631 +22046TIP3 H220762 2.645 6.499 -0.016 0.4194 -1.2767 -0.0448 +22047TIP3 OH220763 10.389 9.429 2.442 0.0568 0.2235 0.3588 +22047TIP3 H120764 10.463 9.421 2.503 -0.2971 0.8051 0.8707 +22047TIP3 H220765 10.328 9.360 2.469 -0.1860 0.6047 0.7868 +22048TIP3 OH220766 6.261 9.082 1.890 0.2546 -0.6871 -0.7144 +22048TIP3 H120767 6.225 9.096 1.978 -0.1765 -1.9734 -0.6746 +22048TIP3 H220768 6.337 9.026 1.904 2.2739 1.8107 -0.8244 +22049TIP3 OH220769 2.132 7.726 18.998 0.3342 -0.0370 -0.8707 +22049TIP3 H120770 2.206 7.754 19.052 -1.3714 1.4360 0.8478 +22049TIP3 H220771 2.132 7.630 19.005 2.7733 -0.1890 -1.9678 +22050TIP3 OH220772 8.889 3.519 21.932 -0.1641 -0.1966 0.0036 +22050TIP3 H120773 8.983 3.498 21.932 -0.2256 -0.6725 -1.7506 +22050TIP3 H220774 8.846 3.434 21.920 -0.7683 0.1119 -0.0318 +22051TIP3 OH220775 4.655 0.864 2.614 0.4725 -0.1736 0.1123 +22051TIP3 H120776 4.634 0.804 2.685 0.5728 -0.5130 -0.1432 +22051TIP3 H220777 4.671 0.948 2.657 -1.5793 0.1685 0.3171 +22052TIP3 OH220778 8.836 -0.005 20.679 -0.3792 -0.1201 0.3998 +22052TIP3 H120779 8.761 -0.001 20.737 -0.6896 -0.3367 0.0205 +22052TIP3 H220780 8.806 0.037 20.598 0.5642 1.6885 0.9440 +22053TIP3 OH220781 6.163 10.492 2.063 -0.3677 -0.5380 -0.2561 +22053TIP3 H120782 6.164 10.523 2.154 -0.2960 -0.9408 -0.1197 +22053TIP3 H220783 6.073 10.510 2.033 -0.2310 0.1290 -0.2947 +22054TIP3 OH220784 10.001 0.163 22.169 -0.0437 -0.7640 -0.8570 +22054TIP3 H120785 10.018 0.082 22.217 -0.9868 -0.0402 0.7770 +22054TIP3 H220786 9.953 0.218 22.230 -1.5665 0.1268 -2.7287 +22055TIP3 OH220787 6.654 5.769 4.660 0.2687 -0.4535 0.0558 +22055TIP3 H120788 6.688 5.851 4.623 -0.5974 -1.2244 -2.7097 +22055TIP3 H220789 6.562 5.769 4.636 -0.3927 -1.0648 2.3684 +22056TIP3 OH220790 11.451 1.081 19.480 0.0291 0.2762 0.2380 +22056TIP3 H120791 11.461 0.991 19.449 -0.7050 0.8460 -1.8043 +22056TIP3 H220792 11.363 1.107 19.452 1.2405 2.5454 -1.7919 +22057TIP3 OH220793 10.513 3.641 20.992 -0.2686 -0.1109 -0.2674 +22057TIP3 H120794 10.553 3.561 20.960 0.1680 0.9047 -2.4172 +22057TIP3 H220795 10.419 3.630 20.976 -0.0837 0.2707 -1.7665 +22058TIP3 OH220796 3.118 6.296 20.435 -0.3365 -0.1417 0.3017 +22058TIP3 H120797 3.072 6.219 20.468 -0.7377 0.1301 0.3772 +22058TIP3 H220798 3.101 6.364 20.499 -0.1709 0.0746 0.1161 +22059TIP3 OH220799 0.826 10.692 22.467 0.7977 -0.5916 0.4000 +22059TIP3 H120800 0.773 10.705 22.545 1.3186 -1.8450 0.9969 +22059TIP3 H220801 0.911 10.730 22.488 0.5490 0.2285 -0.0546 +22060TIP3 OH220802 7.770 5.419 0.320 0.5345 0.7470 0.0540 +22060TIP3 H120803 7.708 5.389 0.386 1.6062 -0.6757 0.4764 +22060TIP3 H220804 7.744 5.509 0.300 -1.6485 0.1865 0.1869 +22061TIP3 OH220805 9.980 6.510 21.654 0.1162 0.1155 0.0340 +22061TIP3 H120806 10.043 6.569 21.612 1.7390 -0.7754 1.1097 +22061TIP3 H220807 9.925 6.568 21.706 -0.5975 1.0097 -1.6330 +22062TIP3 OH220808 5.171 8.798 1.437 0.2781 0.4211 -0.2287 +22062TIP3 H120809 5.167 8.838 1.350 -1.1187 -0.1904 -0.4668 +22062TIP3 H220810 5.263 8.776 1.449 0.5199 0.6997 -1.4687 +22063TIP3 OH220811 7.437 8.619 3.239 -0.0678 -0.1961 -0.0163 +22063TIP3 H120812 7.507 8.679 3.264 -1.1408 0.6143 1.2201 +22063TIP3 H220813 7.418 8.641 3.148 -0.0350 0.9757 0.2377 +22064TIP3 OH220814 11.214 6.092 21.653 0.6765 -0.4306 -0.5147 +22064TIP3 H120815 11.152 6.160 21.682 0.0496 -1.5632 0.9239 +22064TIP3 H220816 11.288 6.100 21.713 1.8180 0.6706 -2.0004 +22065TIP3 OH220817 8.062 10.246 0.420 0.4314 -0.4817 0.3248 +22065TIP3 H120818 8.011 10.214 0.495 0.7721 -0.1043 0.7205 +22065TIP3 H220819 8.127 10.178 0.404 -0.7069 -1.3742 -0.7210 +22066TIP3 OH220820 8.291 3.477 2.702 -0.4409 -0.5409 -0.3656 +22066TIP3 H120821 8.323 3.388 2.688 0.3540 -0.3334 0.0731 +22066TIP3 H220822 8.319 3.525 2.624 -0.0271 -0.4561 -0.1678 +22067TIP3 OH220823 5.474 0.658 2.767 0.0076 0.0216 0.3023 +22067TIP3 H120824 5.569 0.673 2.762 0.0132 -0.2957 -0.7788 +22067TIP3 H220825 5.462 0.603 2.845 0.8089 -0.6267 -0.0176 +22068TIP3 OH220826 1.346 8.718 -0.011 0.3388 -0.0659 -0.0794 +22068TIP3 H120827 1.406 8.648 -0.035 -0.6646 -1.2598 0.8133 +22068TIP3 H220828 1.383 8.755 0.070 0.9044 0.5117 -0.5879 +22069TIP3 OH220829 6.794 7.968 21.892 0.3254 -0.6468 0.1426 +22069TIP3 H120830 6.835 7.882 21.897 -2.1320 -1.8744 1.5853 +22069TIP3 H220831 6.700 7.949 21.894 -0.3767 1.9862 -2.0024 +22070TIP3 OH220832 3.168 4.068 0.167 0.0632 -0.0989 0.4121 +22070TIP3 H120833 3.111 3.995 0.190 1.5665 -0.9394 1.6724 +22070TIP3 H220834 3.193 4.107 0.251 -0.1620 1.4700 -0.2048 +22071TIP3 OH220835 5.556 1.499 1.046 -0.2005 0.5935 0.0686 +22071TIP3 H120836 5.527 1.526 0.959 0.5312 -0.4062 -0.5067 +22071TIP3 H220837 5.505 1.420 1.064 -0.9179 1.2245 0.9008 +22072TIP3 OH220838 3.436 8.874 1.791 0.1669 -0.1865 -0.1917 +22072TIP3 H120839 3.408 8.874 1.699 -0.8826 2.7921 0.0029 +22072TIP3 H220840 3.413 8.787 1.824 0.6722 -1.3691 -2.7340 +22073TIP3 OH220841 3.624 0.138 1.684 -0.4507 -0.2600 -0.3756 +22073TIP3 H120842 3.636 0.144 1.589 -0.1381 0.8134 -0.2738 +22073TIP3 H220843 3.656 0.050 1.706 0.3673 -0.1616 -1.1313 +22074TIP3 OH220844 0.472 3.422 3.951 0.1361 -0.1353 -0.0121 +22074TIP3 H120845 0.563 3.393 3.946 0.3628 0.5271 0.2169 +22074TIP3 H220846 0.420 3.342 3.941 0.7418 -0.4858 -0.3322 +22075TIP3 OH220847 11.043 5.006 19.707 -0.7003 0.2453 0.5543 +22075TIP3 H120848 11.116 5.018 19.646 -1.6495 0.8313 -0.4942 +22075TIP3 H220849 11.025 4.912 19.705 0.4127 -0.0054 1.3068 +22076TIP3 OH220850 3.569 10.395 0.776 -0.3958 -0.1221 0.0755 +22076TIP3 H120851 3.490 10.349 0.748 -0.1451 -0.1752 -0.5720 +22076TIP3 H220852 3.538 10.466 0.831 -0.8086 -0.9015 0.8712 +22077TIP3 OH220853 6.780 1.384 22.124 0.5053 0.2546 -0.1463 +22077TIP3 H120854 6.710 1.331 22.162 -0.7165 0.8188 -1.5358 +22077TIP3 H220855 6.747 1.412 22.039 1.4625 2.5095 0.1426 +22078TIP3 OH220856 7.700 1.820 1.388 -0.2271 -0.2004 -0.3032 +22078TIP3 H120857 7.685 1.779 1.473 3.2361 -1.1907 -0.0007 +22078TIP3 H220858 7.725 1.747 1.330 -0.5831 0.6928 -1.6403 +22079TIP3 OH220859 6.516 8.553 2.281 0.5861 -0.2926 -0.6431 +22079TIP3 H120860 6.545 8.557 2.190 -1.1624 0.0923 -1.2105 +22079TIP3 H220861 6.504 8.644 2.307 -0.2419 -0.4423 -0.4782 +22080TIP3 OH220862 8.516 7.723 2.423 -0.4315 0.8523 0.1163 +22080TIP3 H120863 8.450 7.715 2.354 0.2065 2.5071 -0.7408 +22080TIP3 H220864 8.538 7.632 2.446 -1.0749 0.2726 -1.4425 +22081TIP3 OH220865 0.528 6.121 19.457 -0.6015 0.0411 0.5625 +22081TIP3 H120866 0.551 6.038 19.416 0.5671 0.2544 0.7293 +22081TIP3 H220867 0.601 6.139 19.516 0.6374 2.5442 -1.5205 +22082TIP3 OH220868 4.165 0.268 19.415 -0.1606 -0.5014 0.0946 +22082TIP3 H120869 4.110 0.226 19.349 -1.5739 -2.5081 2.3808 +22082TIP3 H220870 4.104 0.310 19.475 0.7868 -1.7748 2.0609 +22083TIP3 OH220871 10.774 1.906 0.198 -0.2782 -0.2480 -0.0489 +22083TIP3 H120872 10.814 1.868 0.119 0.4860 -0.1583 0.2814 +22083TIP3 H220873 10.681 1.911 0.178 -0.0291 0.2819 -1.1671 +22084TIP3 OH220874 0.648 9.744 0.614 -0.6603 0.2534 0.3472 +22084TIP3 H120875 0.597 9.789 0.546 0.5616 2.9212 1.0807 +22084TIP3 H220876 0.593 9.748 0.692 -0.2960 1.1104 0.5718 +22085TIP3 OH220877 1.307 10.267 2.558 -0.4166 0.2142 -0.4213 +22085TIP3 H120878 1.313 10.255 2.653 1.6935 -0.3565 -0.5785 +22085TIP3 H220879 1.387 10.228 2.523 -0.4517 1.6557 -2.3211 +22086TIP3 OH220880 3.494 10.572 3.089 -0.1241 0.1620 -0.0693 +22086TIP3 H120881 3.587 10.576 3.066 0.3957 -1.3692 1.5303 +22086TIP3 H220882 3.471 10.479 3.078 -1.4996 0.5396 -0.5412 +22087TIP3 OH220883 1.538 6.676 20.634 -0.2813 0.1834 0.4458 +22087TIP3 H120884 1.629 6.679 20.662 0.8794 -2.1500 -2.5476 +22087TIP3 H220885 1.540 6.706 20.543 -2.9413 2.1942 0.9033 +22088TIP3 OH220886 8.101 1.426 1.730 -0.2297 0.2070 -0.3235 +22088TIP3 H120887 8.150 1.436 1.812 0.0613 0.0121 -0.4743 +22088TIP3 H220888 8.155 1.470 1.664 -0.7023 0.8004 -0.3262 +22089TIP3 OH220889 5.557 0.258 19.396 0.0802 0.8246 0.1257 +22089TIP3 H120890 5.598 0.184 19.442 -0.7887 1.2632 1.6665 +22089TIP3 H220891 5.464 0.237 19.396 0.0317 0.9027 -1.3817 +22090TIP3 OH220892 11.582 2.140 21.044 -0.5577 0.3395 0.8486 +22090TIP3 H120893 11.547 2.111 21.128 -2.6560 0.3243 0.0485 +22090TIP3 H220894 11.508 2.183 21.001 0.9721 2.0437 -0.2392 +22091TIP3 OH220895 4.264 7.887 3.071 0.4020 0.2998 -0.2953 +22091TIP3 H120896 4.279 7.851 3.159 0.0780 -0.2473 -0.4591 +22091TIP3 H220897 4.260 7.982 3.084 0.9518 0.2609 0.1907 +22092TIP3 OH220898 2.578 9.506 20.838 -0.5486 -0.8190 0.3708 +22092TIP3 H120899 2.548 9.486 20.750 -1.0920 -1.8886 0.7721 +22092TIP3 H220900 2.650 9.445 20.854 -0.6114 -0.8026 0.7421 +22093TIP3 OH220901 9.774 7.592 3.106 -0.6618 0.1747 -1.0236 +22093TIP3 H120902 9.704 7.526 3.111 -0.8837 0.4499 -0.4344 +22093TIP3 H220903 9.779 7.628 3.194 0.9654 -0.5940 -0.7689 +22094TIP3 OH220904 9.351 1.212 19.637 0.1166 0.0248 -0.5270 +22094TIP3 H120905 9.270 1.248 19.602 0.2758 -0.3523 -1.2915 +22094TIP3 H220906 9.408 1.201 19.561 0.4599 -0.8313 -0.1573 +22095TIP3 OH220907 0.740 9.596 2.349 -0.1300 -0.4321 0.0366 +22095TIP3 H120908 0.776 9.658 2.287 -2.6073 0.7439 -0.3483 +22095TIP3 H220909 0.816 9.564 2.398 1.5471 0.6892 -1.6963 +22096TIP3 OH220910 9.589 2.002 0.950 -0.0298 -0.1369 0.1412 +22096TIP3 H120911 9.514 1.957 0.912 -0.0089 2.0095 -2.7667 +22096TIP3 H220912 9.652 2.009 0.878 0.7874 2.6637 1.0012 +22097TIP3 OH220913 3.567 10.882 20.913 0.0036 -0.3637 -0.9676 +22097TIP3 H120914 3.662 10.872 20.922 -0.0845 -0.0274 0.5018 +22097TIP3 H220915 3.537 10.796 20.881 0.8386 -0.3055 -1.9854 +22098TIP3 OH220916 9.514 9.423 3.012 -0.1202 -0.6120 0.0324 +22098TIP3 H120917 9.591 9.420 3.069 1.1724 -0.1541 -1.6240 +22098TIP3 H220918 9.484 9.332 3.008 0.3531 -0.8067 0.6387 +22099TIP3 OH220919 9.619 9.938 1.744 0.2029 0.5044 0.3766 +22099TIP3 H120920 9.613 9.922 1.650 1.3195 2.8585 -0.1560 +22099TIP3 H220921 9.540 9.986 1.766 -0.1696 -0.2457 0.7083 +22100TIP3 OH220922 10.338 10.077 21.327 0.1963 0.2734 -0.6684 +22100TIP3 H120923 10.351 9.985 21.304 0.6743 0.3529 -0.7145 +22100TIP3 H220924 10.261 10.103 21.276 -1.3365 -0.7085 1.0182 +22101TIP3 OH220925 2.367 4.914 3.259 0.3987 0.3182 0.9590 +22101TIP3 H120926 2.404 4.995 3.226 0.5227 -0.7985 -1.9720 +22101TIP3 H220927 2.275 4.935 3.276 0.0950 0.8198 -1.0423 +22102TIP3 OH220928 11.109 9.152 0.010 0.1481 -0.0151 -0.5938 +22102TIP3 H120929 11.096 9.067 -0.031 0.3722 0.1317 -0.9791 +22102TIP3 H220930 11.048 9.153 0.084 -1.6924 0.4652 -2.0482 +22103TIP3 OH220931 1.386 9.023 20.685 0.2235 -0.0296 0.1491 +22103TIP3 H120932 1.435 8.988 20.760 0.1894 -0.0887 0.1442 +22103TIP3 H220933 1.370 8.947 20.629 -0.7163 -0.1931 0.6135 +22104TIP3 OH220934 6.654 3.280 1.831 0.6593 -0.5823 0.6145 +22104TIP3 H120935 6.674 3.278 1.738 0.1586 1.0590 0.4337 +22104TIP3 H220936 6.721 3.336 1.869 0.6145 -0.9050 1.1765 +22105TIP3 OH220937 5.318 10.406 1.315 0.6957 -0.3122 0.1287 +22105TIP3 H120938 5.291 10.316 1.331 -0.2798 -0.2890 -1.2122 +22105TIP3 H220939 5.256 10.459 1.366 0.5196 -0.3687 -0.0259 +22106TIP3 OH220940 2.514 0.593 20.088 -0.0340 0.4037 -0.3829 +22106TIP3 H120941 2.472 0.517 20.129 -2.2268 0.6786 -1.9667 +22106TIP3 H220942 2.578 0.623 20.153 0.3353 -2.2840 0.6096 +22107TIP3 OH220943 1.604 0.607 20.942 0.2419 -0.4920 -0.5248 +22107TIP3 H120944 1.572 0.545 21.009 -1.2454 0.5880 -0.1891 +22107TIP3 H220945 1.572 0.571 20.860 1.3785 -1.3864 -0.6040 +22108TIP3 OH220946 6.407 2.891 21.241 -0.4527 -0.5274 -0.4134 +22108TIP3 H120947 6.483 2.875 21.297 -0.8249 -0.6000 0.0763 +22108TIP3 H220948 6.438 2.871 21.153 -0.1539 -1.4202 -0.1196 +22109TIP3 OH220949 1.830 8.771 2.285 -0.3506 -0.1346 0.2009 +22109TIP3 H120950 1.810 8.680 2.307 0.3949 -0.4727 -0.4929 +22109TIP3 H220951 1.840 8.771 2.190 -0.2855 0.6633 0.2031 +22110TIP3 OH220952 1.066 2.337 2.660 -0.1540 -0.0218 0.2480 +22110TIP3 H120953 0.984 2.381 2.635 -0.5084 -0.3049 0.8835 +22110TIP3 H220954 1.062 2.331 2.755 -0.6463 -2.3900 0.1353 +22111TIP3 OH220955 3.090 7.543 21.931 0.1393 -0.3790 1.0633 +22111TIP3 H120956 3.125 7.611 21.989 -0.7460 0.4940 0.5921 +22111TIP3 H220957 3.025 7.498 21.984 0.3842 -0.5522 1.2213 +22112TIP3 OH220958 1.735 4.026 0.648 -0.1312 -0.0264 0.0093 +22112TIP3 H120959 1.666 4.080 0.686 0.2894 0.9471 -0.5662 +22112TIP3 H220960 1.748 4.061 0.560 0.4031 -0.8442 -0.2547 +22113TIP3 OH220961 9.558 10.065 21.780 -0.3098 -0.6816 -0.0074 +22113TIP3 H120962 9.554 10.145 21.728 0.5669 -0.0541 0.8497 +22113TIP3 H220963 9.469 10.032 21.782 -0.8454 0.7381 0.3400 +22114TIP3 OH220964 9.157 9.571 20.702 -0.2208 0.0501 -0.5411 +22114TIP3 H120965 9.130 9.632 20.632 -0.6011 -0.6071 -0.9826 +22114TIP3 H220966 9.245 9.599 20.725 -0.6906 1.2905 -0.1547 +22115TIP3 OH220967 8.947 1.395 3.302 0.3250 -0.5811 0.8244 +22115TIP3 H120968 8.933 1.425 3.392 -1.4184 -0.3021 0.4975 +22115TIP3 H220969 8.890 1.319 3.292 -0.6705 0.2848 -0.4693 +22116TIP3 OH220970 4.419 10.563 2.906 0.2224 -0.8064 -0.5367 +22116TIP3 H120971 4.502 10.526 2.936 0.9022 -0.3527 -1.7943 +22116TIP3 H220972 4.384 10.610 2.982 1.0374 -1.1304 0.0448 +22117TIP3 OH220973 8.412 3.261 22.204 0.1771 -0.8570 0.1203 +22117TIP3 H120974 8.419 3.356 22.207 2.1713 -0.9285 -0.6881 +22117TIP3 H220975 8.469 3.235 22.131 -1.2613 -2.5969 -0.4551 +22118TIP3 OH220976 9.536 8.384 22.527 0.0056 -0.3763 -0.1316 +22118TIP3 H120977 9.568 8.395 22.438 0.5917 -0.9373 0.0069 +22118TIP3 H220978 9.484 8.303 22.524 -0.2464 -0.2213 -0.0341 +22119TIP3 OH220979 0.662 7.524 3.198 -0.3033 -0.4493 0.2793 +22119TIP3 H120980 0.595 7.581 3.235 2.4273 3.3725 -0.0039 +22119TIP3 H220981 0.698 7.478 3.273 -2.2814 -1.5930 0.5955 +22120TIP3 OH220982 9.187 0.981 22.220 -0.2430 -0.2640 0.3254 +22120TIP3 H120983 9.180 1.059 22.164 1.1809 0.0345 0.5418 +22120TIP3 H220984 9.172 1.014 22.309 0.5862 -0.1895 0.4412 +22121TIP3 OH220985 0.313 0.199 0.553 -0.3449 0.1465 -0.2572 +22121TIP3 H120986 0.360 0.157 0.481 -0.1516 -0.5468 0.2600 +22121TIP3 H220987 0.335 0.292 0.545 1.3218 -0.1791 0.0990 +22122TIP3 OH220988 11.079 10.671 19.555 0.0851 0.3422 -0.2594 +22122TIP3 H120989 10.992 10.632 19.562 0.8947 -1.5472 -0.3697 +22122TIP3 H220990 11.095 10.678 19.461 0.4842 -0.3389 -0.2466 +22123TIP3 OH220991 10.947 5.048 20.337 -0.4156 0.0703 0.6791 +22123TIP3 H120992 10.854 5.049 20.311 -0.2274 2.0065 -0.0465 +22123TIP3 H220993 10.950 5.105 20.414 -0.0440 -1.2171 1.6479 +22124TIP3 OH220994 8.246 9.373 19.972 -0.2969 -0.3292 -0.3781 +22124TIP3 H120995 8.245 9.466 19.993 -0.5105 -0.4902 0.3503 +22124TIP3 H220996 8.260 9.329 20.056 -0.2557 -0.9577 -0.7027 +22125TIP3 OH220997 9.161 0.241 21.718 -0.2352 -0.0803 -0.2631 +22125TIP3 H120998 9.171 0.333 21.745 -0.8858 -0.3098 0.8518 +22125TIP3 H220999 9.249 0.213 21.694 0.0957 0.6203 0.0972 +22126TIP3 OH221000 4.427 11.505 2.105 -0.6975 0.2318 -0.5487 +22126TIP3 H121001 4.446 11.494 2.012 0.2702 0.9131 -0.4534 +22126TIP3 H221002 4.393 11.595 2.112 1.3010 0.9917 0.0181 +22127TIP3 OH221003 7.032 5.124 2.508 0.1144 0.8318 0.2963 +22127TIP3 H121004 7.050 5.207 2.465 -1.4910 0.2230 -1.7400 +22127TIP3 H221005 6.978 5.147 2.583 1.1699 1.7424 0.8109 +22128TIP3 OH221006 7.734 10.515 3.283 0.1519 0.8347 0.2574 +22128TIP3 H121007 7.676 10.520 3.207 0.8977 0.4554 -0.3529 +22128TIP3 H221008 7.813 10.472 3.250 0.4656 0.6033 1.2641 +22129TIP3 OH221009 7.890 9.914 0.049 0.0643 0.0655 0.3234 +22129TIP3 H121010 7.923 9.931 0.137 -0.5002 -0.6225 0.6833 +22129TIP3 H221011 7.815 9.856 0.062 0.0240 -0.1227 -0.6206 +22130TIP3 OH221012 3.794 10.675 0.536 0.0023 0.1020 0.2745 +22130TIP3 H121013 3.751 10.590 0.537 -2.0247 1.0644 0.4649 +22130TIP3 H221014 3.874 10.663 0.587 -0.0618 -1.7617 -0.0204 +22131TIP3 OH221015 2.066 9.620 20.183 0.1377 0.0773 1.2851 +22131TIP3 H121016 2.123 9.696 20.186 2.1133 -1.0932 -1.5810 +22131TIP3 H221017 2.005 9.638 20.111 0.0972 -0.6629 1.1224 +22132TIP3 OH221018 1.506 8.480 0.156 0.2530 0.1464 0.5972 +22132TIP3 H121019 1.546 8.402 0.118 0.7686 -0.6401 2.6302 +22132TIP3 H221020 1.415 8.476 0.128 0.2728 -1.2080 0.6607 +22133TIP3 OH221021 3.539 3.215 21.101 0.4956 -0.0656 0.0620 +22133TIP3 H121022 3.605 3.149 21.120 -1.3063 -1.6089 1.3414 +22133TIP3 H221023 3.509 3.194 21.012 0.1195 -0.8433 0.3628 +22134TIP3 OH221024 6.032 2.879 2.950 0.6480 -0.9285 -0.3323 +22134TIP3 H121025 6.085 2.806 2.920 0.7065 -0.6719 -0.8588 +22134TIP3 H221026 6.091 2.955 2.944 0.2129 -0.6351 -0.9585 +22135TIP3 OH221027 9.680 11.104 19.436 0.1795 0.2093 -0.0399 +22135TIP3 H121028 9.742 11.032 19.447 0.4044 0.5873 1.3860 +22135TIP3 H221029 9.601 11.076 19.482 -0.5831 -0.0845 -1.4800 +22136TIP3 OH221030 1.319 9.813 2.161 -0.6301 -0.4703 1.1057 +22136TIP3 H121031 1.313 9.893 2.213 -2.7486 -0.4017 0.8478 +22136TIP3 H221032 1.234 9.807 2.116 0.0866 -2.0058 -0.1505 +22137TIP3 OH221033 0.609 1.877 0.665 0.0861 0.1952 -0.4301 +22137TIP3 H121034 0.516 1.875 0.686 -0.0908 3.3461 -0.3830 +22137TIP3 H221035 0.614 1.843 0.575 -1.0091 -0.5114 -0.2433 +22138TIP3 OH221036 10.629 1.157 19.968 -0.0246 0.1467 -0.1433 +22138TIP3 H121037 10.584 1.193 20.045 0.2988 1.8262 -0.7054 +22138TIP3 H221038 10.658 1.070 19.996 -2.8000 -0.6736 0.5365 +22139TIP3 OH221039 9.370 0.819 2.982 -0.3676 -0.4672 0.2766 +22139TIP3 H121040 9.401 0.909 2.992 -0.3018 -0.6312 1.7076 +22139TIP3 H221041 9.440 0.765 3.019 -1.2521 -0.9842 1.2535 +22140TIP3 OH221042 11.185 0.830 19.355 -0.7347 0.3289 -0.4933 +22140TIP3 H121043 11.247 0.876 19.298 1.4035 -1.8755 -0.1163 +22140TIP3 H221044 11.167 0.748 19.309 -0.2950 -0.7521 1.1734 +22141TIP3 OH221045 2.718 9.369 1.562 0.3492 -0.3206 0.5450 +22141TIP3 H121046 2.647 9.432 1.547 -0.7338 -2.3505 -5.0593 +22141TIP3 H221047 2.797 9.415 1.533 -0.1433 -0.7440 -1.6407 +22142TIP3 OH221048 2.821 2.392 21.367 0.5542 0.2253 0.2646 +22142TIP3 H121049 2.850 2.352 21.285 0.3485 0.6721 -0.0306 +22142TIP3 H221050 2.858 2.481 21.364 1.7897 -0.2237 1.3284 +22143TIP3 OH221051 11.503 1.628 18.876 -0.2677 -0.3815 0.3409 +22143TIP3 H121052 11.525 1.653 18.787 -2.3162 -0.0823 -0.1417 +22143TIP3 H221053 11.507 1.532 18.876 0.9513 -0.3368 0.2894 +22144TIP3 OH221054 8.708 9.126 0.031 -0.1719 -0.1024 -0.4800 +22144TIP3 H121055 8.638 9.067 0.058 0.1445 -1.1057 -1.7143 +22144TIP3 H221056 8.668 9.182 -0.036 -0.5057 1.2125 0.7782 +22145TIP3 OH221057 8.506 0.905 1.110 0.4910 0.3302 -0.0909 +22145TIP3 H121058 8.522 0.817 1.076 -0.3349 -0.1457 0.7061 +22145TIP3 H221059 8.423 0.931 1.070 0.6498 0.6730 -0.1964 +22146TIP3 OH221060 8.067 4.488 1.844 -0.4637 -0.0388 -0.1305 +22146TIP3 H121061 8.088 4.580 1.858 -0.0401 -0.0220 -0.8338 +22146TIP3 H221062 8.075 4.448 1.930 2.7681 -0.0851 -0.3309 +22147TIP3 OH221063 8.212 6.427 3.292 0.0753 -0.5611 -0.2930 +22147TIP3 H121064 8.271 6.450 3.220 1.4776 -0.0142 0.9666 +22147TIP3 H221065 8.199 6.332 3.284 0.3947 -0.5402 -1.1155 +22148TIP3 OH221066 10.446 8.190 0.106 0.0571 -0.4173 -0.3022 +22148TIP3 H121067 10.510 8.209 0.175 0.6274 -3.1040 0.0122 +22148TIP3 H221068 10.376 8.254 0.120 3.2059 3.7602 -1.6283 +22149TIP3 OH221069 6.513 4.078 2.810 -0.0717 0.5474 0.4579 +22149TIP3 H121070 6.458 4.026 2.869 -0.0076 -0.4996 -0.3639 +22149TIP3 H221071 6.455 4.147 2.778 -0.5116 0.2874 0.6779 +22150TIP3 OH221072 8.768 5.777 3.050 0.0244 0.4708 0.5439 +22150TIP3 H121073 8.741 5.844 2.988 -1.3862 1.0693 1.7480 +22150TIP3 H221074 8.687 5.736 3.078 0.7982 -1.2214 0.4383 +22151TIP3 OH221075 6.312 11.049 21.199 -0.3166 -0.2669 0.3980 +22151TIP3 H121076 6.219 11.031 21.185 0.0099 0.4913 -3.9732 +22151TIP3 H221077 6.352 10.963 21.204 -0.8962 -0.7244 -1.7089 +22152TIP3 OH221078 9.932 2.829 0.047 0.3688 0.0270 -0.3368 +22152TIP3 H121079 9.918 2.739 0.017 1.5617 -0.1748 -0.3403 +22152TIP3 H221080 10.024 2.831 0.074 -0.0145 0.8675 1.0123 +22153TIP3 OH221081 1.344 3.320 19.611 0.2933 0.2955 0.0920 +22153TIP3 H121082 1.270 3.341 19.668 0.3916 0.7896 0.0471 +22153TIP3 H221083 1.310 3.255 19.550 0.5447 -1.1913 1.4926 +22154TIP3 OH221084 6.113 0.266 22.464 0.1897 0.6596 -0.0806 +22154TIP3 H121085 6.153 0.189 22.504 -0.1660 0.6528 0.2679 +22154TIP3 H221086 6.126 0.254 22.370 0.2744 0.2529 -0.0185 +22155TIP3 OH221087 6.090 8.111 18.466 -0.3659 -0.0901 0.5773 +22155TIP3 H121088 6.053 8.059 18.537 -0.1274 0.0255 0.7869 +22155TIP3 H221089 6.181 8.127 18.492 -0.1916 -0.2876 0.1107 +22156TIP3 OH221090 7.102 11.035 22.109 0.5688 0.0110 0.0325 +22156TIP3 H121091 7.102 10.970 22.179 -1.1735 1.2396 1.2574 +22156TIP3 H221092 7.010 11.052 22.092 0.8973 -0.9163 -3.2780 +22157TIP3 OH221093 2.914 1.276 20.709 -0.0108 0.2117 0.1939 +22157TIP3 H121094 2.907 1.266 20.804 -1.1594 -3.1137 -0.1101 +22157TIP3 H221095 3.006 1.261 20.689 0.1067 0.2373 0.7182 +22158TIP3 OH221096 10.571 6.160 22.267 -0.0461 0.0530 0.3062 +22158TIP3 H121097 10.653 6.204 22.288 -0.3116 -0.4389 2.5360 +22158TIP3 H221098 10.530 6.217 22.201 1.6143 0.7972 -0.1337 +22159TIP3 OH221099 11.198 6.594 1.399 -0.4030 0.1010 -0.4062 +22159TIP3 H121100 11.259 6.550 1.340 1.4707 0.3525 1.2159 +22159TIP3 H221101 11.249 6.609 1.479 -2.5972 0.4118 1.0289 +22160TIP3 OH221102 0.199 5.644 2.598 0.2019 -0.0056 -0.0476 +22160TIP3 H121103 0.271 5.584 2.619 -0.9463 -1.8759 -1.1095 +22160TIP3 H221104 0.154 5.601 2.525 -1.4225 1.5883 -0.0293 +22161TIP3 OH221105 3.374 6.846 20.465 -0.3332 0.6421 0.0477 +22161TIP3 H121106 3.424 6.881 20.391 -0.5176 0.3459 -0.2221 +22161TIP3 H221107 3.438 6.839 20.536 -0.4864 2.3568 0.3951 +22162TIP3 OH221108 9.104 6.566 1.956 0.2271 -0.2376 0.0970 +22162TIP3 H121109 9.143 6.538 1.874 2.0773 1.4695 0.3336 +22162TIP3 H221110 9.176 6.602 2.007 -1.3292 1.2461 1.3915 +22163TIP3 OH221111 4.648 0.567 20.698 -0.1602 -0.0338 -0.7951 +22163TIP3 H121112 4.684 0.576 20.609 -0.7105 -0.9789 -1.1262 +22163TIP3 H221113 4.721 0.532 20.750 0.2460 0.7826 -0.8022 +22164TIP3 OH221114 9.380 4.688 19.633 0.5479 0.8582 -0.1650 +22164TIP3 H121115 9.320 4.720 19.566 1.0812 -0.8822 -1.5651 +22164TIP3 H221116 9.355 4.597 19.647 1.0141 0.9388 1.4020 +22165TIP3 OH221117 9.517 9.659 0.213 -0.1343 0.2620 -0.4627 +22165TIP3 H121118 9.548 9.743 0.178 -0.5500 -0.1353 -1.8433 +22165TIP3 H221119 9.535 9.664 0.307 -0.7113 2.1504 -0.4102 +22166TIP3 OH221120 1.064 2.726 19.937 -0.1741 -0.4406 0.0841 +22166TIP3 H121121 1.142 2.780 19.952 -2.4136 2.8587 0.8043 +22166TIP3 H221122 1.049 2.731 19.843 0.1270 -0.5841 0.0271 +22167TIP3 OH221123 9.614 8.944 19.565 -0.4852 0.5098 0.2718 +22167TIP3 H121124 9.653 8.865 19.603 -0.2698 0.6596 0.3612 +22167TIP3 H221125 9.686 9.005 19.556 -0.2100 -0.0410 -1.8172 +22168TIP3 OH221126 9.965 9.107 2.485 -0.3282 0.4666 -0.2583 +22168TIP3 H121127 9.901 9.119 2.415 1.2434 -0.7787 -2.0332 +22168TIP3 H221128 9.914 9.093 2.564 -2.1906 2.6634 -0.9660 +22169TIP3 OH221129 1.712 0.509 1.178 0.2641 0.0617 -0.0863 +22169TIP3 H121130 1.714 0.589 1.126 -2.7064 -1.2380 -2.5322 +22169TIP3 H221131 1.757 0.444 1.124 0.3424 -0.4994 0.6435 +22170TIP3 OH221132 11.324 0.272 19.611 0.0835 0.2650 0.2058 +22170TIP3 H121133 11.248 0.246 19.559 -0.1502 -1.7372 1.4289 +22170TIP3 H221134 11.336 0.365 19.591 -1.2804 0.0847 -1.7356 +22171TIP3 OH221135 10.116 1.338 21.277 -0.0564 0.3305 -0.1057 +22171TIP3 H121136 10.095 1.407 21.341 0.6996 0.5284 -0.0607 +22171TIP3 H221137 10.068 1.364 21.198 -3.1208 -1.2549 1.0462 +22172TIP3 OH221138 4.794 3.127 3.751 0.5363 -0.0968 0.1012 +22172TIP3 H121139 4.847 3.163 3.822 0.4420 -0.3003 0.2779 +22172TIP3 H221140 4.751 3.051 3.790 0.3545 -0.1123 -0.1288 +22173TIP3 OH221141 0.523 8.686 3.501 0.0588 -0.0754 0.0272 +22173TIP3 H121142 0.465 8.708 3.427 1.2851 -2.5262 -1.8290 +22173TIP3 H221143 0.587 8.757 3.503 -0.2253 0.2324 -1.0196 +22174TIP3 OH221144 2.164 6.280 2.184 0.4462 -0.3386 0.0130 +22174TIP3 H121145 2.240 6.336 2.168 0.8553 -0.3838 1.6375 +22174TIP3 H221146 2.198 6.206 2.234 -0.6257 -0.4093 0.6821 +22175TIP3 OH221147 1.415 4.439 21.406 -0.2862 -0.4850 0.0130 +22175TIP3 H121148 1.359 4.438 21.328 1.2313 1.6349 -1.1999 +22175TIP3 H221149 1.382 4.511 21.459 0.5032 -0.0370 -0.1005 +22176TIP3 OH221150 5.401 3.608 21.647 -0.5414 0.4549 -0.5693 +22176TIP3 H121151 5.349 3.530 21.629 -1.0415 1.3683 -3.7518 +22176TIP3 H221152 5.351 3.655 21.714 -1.1355 -1.0512 0.1040 +22177TIP3 OH221153 6.156 0.507 2.202 0.7502 -0.1058 -0.3660 +22177TIP3 H121154 6.213 0.468 2.269 1.3079 0.5186 -0.4585 +22177TIP3 H221155 6.068 0.480 2.226 0.9950 -0.2959 0.3418 +22178TIP3 OH221156 5.128 9.548 0.502 0.0395 0.8451 -0.0136 +22178TIP3 H121157 5.114 9.582 0.590 0.5163 2.3005 -0.4727 +22178TIP3 H221158 5.040 9.531 0.468 -0.1470 0.2911 0.7189 +22179TIP3 OH221159 1.562 0.728 21.940 0.6366 0.6045 -0.7050 +22179TIP3 H121160 1.481 0.679 21.956 1.3535 -0.6777 -0.9411 +22179TIP3 H221161 1.533 0.810 21.899 -0.6001 0.5494 0.0144 +22180TIP3 OH221162 3.393 6.028 19.391 0.5516 -1.0710 -0.2233 +22180TIP3 H121163 3.400 6.040 19.486 0.6732 0.7119 -0.4240 +22180TIP3 H221164 3.340 5.949 19.381 -0.5297 -0.6086 1.3472 +22181TIP3 OH221165 2.389 1.217 20.151 0.5284 -0.4232 -0.6499 +22181TIP3 H121166 2.433 1.290 20.107 0.5329 0.5219 0.8842 +22181TIP3 H221167 2.296 1.237 20.145 0.3481 -1.5112 -2.2776 +22182TIP3 OH221168 10.286 11.069 20.020 -0.2424 0.0510 -0.1716 +22182TIP3 H121169 10.228 11.059 20.095 -1.4747 -2.5785 -1.3387 +22182TIP3 H221170 10.373 11.048 20.054 -0.6972 -0.5427 0.6522 +22183TIP3 OH221171 4.575 5.872 0.197 -0.0095 -0.1096 0.2036 +22183TIP3 H121172 4.640 5.850 0.264 -1.3220 0.6184 1.7856 +22183TIP3 H221173 4.581 5.968 0.188 -1.6772 0.1408 1.3129 +22184TIP3 OH221174 7.567 4.642 2.046 0.0371 -0.7681 0.1678 +22184TIP3 H121175 7.609 4.697 2.112 0.2045 1.1907 -1.4700 +22184TIP3 H221176 7.473 4.652 2.062 -0.0007 1.2532 -0.9745 +22185TIP3 OH221177 3.080 5.556 21.653 -0.2276 0.2385 0.9318 +22185TIP3 H121178 2.995 5.583 21.689 0.4129 1.9252 1.2646 +22185TIP3 H221179 3.095 5.469 21.689 -2.3353 -0.5896 -0.0576 +22186TIP3 OH221180 4.196 7.347 19.730 0.2809 -0.0683 -0.9017 +22186TIP3 H121181 4.288 7.341 19.756 -0.1591 0.2158 0.8334 +22186TIP3 H221182 4.170 7.436 19.754 -0.6526 -0.4153 -0.5833 +22187TIP3 OH221183 3.186 7.814 20.912 0.2271 -0.0730 0.4114 +22187TIP3 H121184 3.201 7.814 20.818 -1.3568 1.2451 0.0915 +22187TIP3 H221185 3.230 7.893 20.944 -1.2312 0.8341 0.3240 +22188TIP3 OH221186 1.065 10.457 0.576 -0.2549 0.4423 -0.2792 +22188TIP3 H121187 1.008 10.406 0.518 -1.3178 0.1634 0.9717 +22188TIP3 H221188 1.006 10.497 0.639 0.6515 2.5307 -0.6714 +22189TIP3 OH221189 1.107 0.222 20.984 0.0409 -0.0519 -0.5159 +22189TIP3 H121190 1.161 0.149 20.952 0.4133 0.3706 -0.8490 +22189TIP3 H221191 1.170 0.290 21.007 -0.3620 0.5647 -1.2057 +22190TIP3 OH221192 11.287 7.623 21.865 0.9420 0.0974 -0.1229 +22190TIP3 H121193 11.276 7.688 21.796 -0.2735 -0.3267 -0.3694 +22190TIP3 H221194 11.205 7.627 21.915 -0.1672 -2.6637 -1.4475 +22191TIP3 OH221195 0.292 11.224 20.893 -0.0640 0.0875 0.4622 +22191TIP3 H121196 0.354 11.211 20.965 0.1227 -1.8187 -0.0009 +22191TIP3 H221197 0.209 11.243 20.936 0.1875 -0.3986 1.1773 +22192TIP3 OH221198 7.054 9.901 0.134 -0.3912 0.4608 0.0489 +22192TIP3 H121199 6.960 9.915 0.144 -0.2356 0.5790 1.4841 +22192TIP3 H221200 7.062 9.858 0.048 -1.8881 -0.8792 0.5140 +22193TIP3 OH221201 0.242 0.449 19.614 0.2662 0.3615 -0.0528 +22193TIP3 H121202 0.205 0.525 19.568 -1.0840 -1.0648 -1.4384 +22193TIP3 H221203 0.303 0.410 19.552 0.0652 -0.3584 0.1907 +22194TIP3 OH221204 9.893 8.284 20.366 -0.1711 0.1391 0.2065 +22194TIP3 H121205 9.896 8.349 20.436 -0.9075 1.7182 -1.1603 +22194TIP3 H221206 9.891 8.199 20.411 -3.1171 1.1244 2.2153 +22195TIP3 OH221207 10.031 4.378 19.246 0.0515 -0.5331 -0.1959 +22195TIP3 H121208 10.062 4.461 19.282 -1.0352 -0.0191 -0.4283 +22195TIP3 H221209 10.105 4.346 19.194 0.6142 0.0915 0.1940 +22196TIP3 OH221210 2.194 10.464 21.443 0.0294 -0.0183 0.5598 +22196TIP3 H121211 2.174 10.529 21.511 -0.3048 0.6154 -0.1277 +22196TIP3 H221212 2.141 10.388 21.466 -0.8860 0.5675 0.4395 +22197TIP3 OH221213 9.278 10.111 3.478 -0.1995 0.1082 -0.2985 +22197TIP3 H121214 9.327 10.189 3.504 1.0805 -0.1199 -1.8396 +22197TIP3 H221215 9.226 10.140 3.402 -0.0683 -0.4116 -0.5925 +22198TIP3 OH221216 11.502 4.910 1.653 0.2189 0.1911 0.0435 +22198TIP3 H121217 11.533 5.000 1.665 -1.5059 0.9595 -0.8826 +22198TIP3 H221218 11.581 4.860 1.633 1.1547 1.5932 0.0516 +22199TIP3 OH221219 4.292 5.904 0.249 0.0416 0.2158 0.3926 +22199TIP3 H121220 4.275 5.937 0.338 0.1218 -0.3896 0.6366 +22199TIP3 H221221 4.387 5.892 0.246 0.0710 0.4976 0.1277 +22200TIP3 OH221222 9.576 3.300 21.854 0.5246 0.4319 -0.8545 +22200TIP3 H121223 9.636 3.317 21.926 -1.7666 1.0173 1.0544 +22200TIP3 H221224 9.547 3.210 21.867 -0.3137 0.7136 -0.6583 +22201TIP3 OH221225 9.230 6.341 20.515 -0.0166 0.4089 0.3417 +22201TIP3 H121226 9.230 6.408 20.447 0.8606 0.0932 0.0053 +22201TIP3 H221227 9.323 6.331 20.538 -0.3802 1.3967 2.4946 +22202TIP3 OH221228 5.973 6.530 21.307 -0.3520 -0.3618 0.2123 +22202TIP3 H121229 5.998 6.451 21.259 -0.1203 -0.7126 0.8885 +22202TIP3 H221230 6.023 6.600 21.266 0.3946 -0.7724 0.3867 +22203TIP3 OH221231 9.764 9.762 20.820 0.5386 -0.3863 -0.8593 +22203TIP3 H121232 9.808 9.778 20.736 0.3873 -1.8798 -1.2645 +22203TIP3 H221233 9.687 9.709 20.798 0.9706 -1.5718 0.2773 +22204TIP3 OH221234 2.632 5.541 2.957 -0.6292 -0.1377 0.2234 +22204TIP3 H121235 2.657 5.453 2.985 -0.4879 0.5160 2.3071 +22204TIP3 H221236 2.573 5.572 3.026 -1.9467 0.8330 -1.2763 +22205TIP3 OH221237 10.555 6.585 0.430 -0.4264 0.2382 -0.3366 +22205TIP3 H121238 10.643 6.622 0.438 -0.9550 1.5584 -0.3561 +22205TIP3 H221239 10.527 6.569 0.520 0.4413 -1.7884 -0.3653 +22206TIP3 OH221240 7.881 5.209 20.354 -0.9288 -0.2746 0.2447 +22206TIP3 H121241 7.804 5.225 20.300 -1.0687 1.3700 0.8688 +22206TIP3 H221242 7.954 5.209 20.292 -1.4454 -2.6535 -0.4593 +22207TIP3 OH221243 0.691 7.723 19.438 0.0122 0.4919 -0.2793 +22207TIP3 H121244 0.668 7.722 19.530 -0.8645 2.7840 -0.4265 +22207TIP3 H221245 0.762 7.787 19.431 0.1197 0.2960 -1.1785 +22208TIP3 OH221246 1.936 6.462 19.990 -0.2091 -0.0987 -0.1745 +22208TIP3 H121247 1.843 6.444 20.001 -0.0687 -0.1330 1.0693 +22208TIP3 H221248 1.961 6.506 20.071 1.0361 -0.8128 -0.1542 +22209TIP3 OH221249 9.696 6.351 3.068 -0.2844 0.5872 0.0975 +22209TIP3 H121250 9.786 6.342 3.099 -0.5042 -1.6748 0.2401 +22209TIP3 H221251 9.694 6.304 2.985 -1.8113 -1.5322 1.2110 +22210TIP3 OH221252 4.907 8.817 21.854 0.3433 0.7919 0.1469 +22210TIP3 H121253 4.926 8.755 21.925 -0.8597 -0.5168 -0.6171 +22210TIP3 H221254 4.835 8.776 21.806 0.9275 1.7948 -1.6573 +22211TIP3 OH221255 10.032 8.352 3.479 0.4048 0.0169 0.0345 +22211TIP3 H121256 10.062 8.375 3.567 0.7538 -3.1585 0.8530 +22211TIP3 H221257 10.068 8.266 3.462 0.0827 0.3683 -3.1645 +22212TIP3 OH221258 10.405 4.587 19.401 -0.4658 0.6371 -0.1504 +22212TIP3 H121259 10.458 4.650 19.352 2.2059 0.1940 1.9614 +22212TIP3 H221260 10.442 4.502 19.377 0.1811 0.3507 1.7240 +22213TIP3 OH221261 7.628 0.104 21.370 -0.1712 0.1391 0.3664 +22213TIP3 H121262 7.700 0.076 21.426 -0.5405 0.0494 0.7983 +22213TIP3 H221263 7.662 0.092 21.281 1.0614 2.0009 0.5475 +22214TIP3 OH221264 3.363 1.032 1.886 -0.0537 -0.1092 -0.0041 +22214TIP3 H121265 3.394 1.063 1.801 -1.1262 0.5002 -0.1943 +22214TIP3 H221266 3.414 1.082 1.950 -0.3163 0.5664 -0.3113 +22215TIP3 OH221267 5.037 8.644 19.809 0.0698 0.0665 0.2692 +22215TIP3 H121268 5.080 8.567 19.774 -1.4750 -0.8266 0.2523 +22215TIP3 H221269 5.046 8.710 19.740 1.6976 0.0475 0.4306 +22216TIP3 OH221270 10.299 4.638 0.990 -0.2865 0.0568 0.1643 +22216TIP3 H121271 10.245 4.561 1.005 -0.0012 -0.0611 0.5951 +22216TIP3 H221272 10.357 4.613 0.918 1.2567 -0.9073 1.6673 +22217TIP3 OH221273 2.845 1.268 1.918 -0.4966 -0.1389 0.7499 +22217TIP3 H121274 2.803 1.216 1.986 0.2926 0.9851 2.1534 +22217TIP3 H221275 2.779 1.333 1.893 -0.3641 0.2336 1.3557 +22218TIP3 OH221276 2.004 3.062 19.208 0.3234 -0.2969 -0.0363 +22218TIP3 H121277 1.932 3.013 19.169 0.6688 -3.1080 2.4454 +22218TIP3 H221278 2.082 3.026 19.166 0.4767 0.1897 -0.1791 +22219TIP3 OH221279 11.452 6.687 2.585 -0.7018 -0.9056 -0.1389 +22219TIP3 H121280 11.376 6.638 2.553 -1.6034 0.5291 -0.2631 +22219TIP3 H221281 11.414 6.762 2.631 0.6532 -0.1163 -0.2814 +22220TIP3 OH221282 8.324 3.098 20.953 -0.3670 0.2011 -0.5346 +22220TIP3 H121283 8.326 3.188 20.985 0.0090 0.4032 -1.1286 +22220TIP3 H221284 8.324 3.106 20.858 2.7781 -0.4615 -0.6761 +22221TIP3 OH221285 5.846 11.542 21.409 -0.0449 -0.0271 0.3190 +22221TIP3 H121286 5.780 11.597 21.451 0.0695 -0.3499 0.9304 +22221TIP3 H221287 5.861 11.584 21.324 -1.5135 -0.3088 -0.1215 +22222TIP3 OH221288 11.495 8.761 0.045 -0.3642 -0.4936 -0.1384 +22222TIP3 H121289 11.473 8.673 0.015 0.9503 0.5388 -5.1258 +22222TIP3 H221290 11.589 8.768 0.028 -0.2434 1.5900 1.1061 +22223TIP3 OH221291 0.022 7.974 22.134 -0.1813 -0.3924 0.6407 +22223TIP3 H121292 -0.010 7.890 22.102 0.1310 -0.0201 -0.7488 +22223TIP3 H221293 0.101 7.952 22.185 0.3010 -0.9008 -0.3015 +22224TIP3 OH221294 0.553 8.382 3.016 -0.1469 -0.0049 -0.1260 +22224TIP3 H121295 0.487 8.315 3.032 -1.3681 1.3595 0.8801 +22224TIP3 H221296 0.594 8.356 2.933 -2.3955 -0.5876 -1.1512 +22225TIP3 OH221297 1.256 0.539 1.883 0.2950 -0.5672 -0.2307 +22225TIP3 H121298 1.328 0.567 1.826 -0.4818 -0.5899 -1.2508 +22225TIP3 H221299 1.213 0.620 1.910 2.0156 -0.3633 2.2503 +22226TIP3 OH221300 1.242 7.088 2.905 -0.2249 -0.1648 0.2118 +22226TIP3 H121301 1.227 7.104 2.812 -4.1950 2.0108 0.9854 +22226TIP3 H221302 1.219 6.996 2.918 2.6647 -1.2006 -1.1660 +22227TIP3 OH221303 1.792 1.053 0.326 -0.2051 0.1099 -0.6034 +22227TIP3 H121304 1.759 1.138 0.296 0.1044 0.6336 0.4997 +22227TIP3 H221305 1.713 1.004 0.350 -0.3514 0.2621 -0.7668 +22228TIP3 OH221306 8.327 8.273 3.788 -0.3015 -0.2986 0.0796 +22228TIP3 H121307 8.320 8.368 3.780 0.7110 -0.2637 -0.5603 +22228TIP3 H221308 8.341 8.258 3.881 -1.0278 0.1298 0.2680 +22229TIP3 OH221309 4.431 3.441 2.733 -0.3272 0.6783 -0.8083 +22229TIP3 H121310 4.382 3.362 2.756 -0.5481 0.8547 -0.6646 +22229TIP3 H221311 4.366 3.511 2.738 -0.8250 0.5425 -3.6334 +22230TIP3 OH221312 7.521 9.830 2.072 0.4675 0.6705 -0.2134 +22230TIP3 H121313 7.590 9.881 2.029 -0.1190 1.5945 -0.0723 +22230TIP3 H221314 7.445 9.887 2.071 -0.3804 -0.4294 -0.5838 +22231TIP3 OH221315 4.263 8.549 2.163 -0.4628 -0.5365 0.5090 +22231TIP3 H121316 4.246 8.483 2.096 -0.7279 -0.4747 0.5152 +22231TIP3 H221317 4.314 8.502 2.230 -0.6755 -0.7420 0.5279 +22232TIP3 OH221318 7.730 7.916 21.115 0.1616 -0.1107 -0.3016 +22232TIP3 H121319 7.733 7.990 21.055 -0.7545 0.3156 0.1621 +22232TIP3 H221320 7.808 7.864 21.093 1.3048 1.4381 -0.0303 +22233TIP3 OH221321 11.577 8.450 21.838 0.1800 -0.4074 -0.4144 +22233TIP3 H121322 11.484 8.469 21.826 0.6931 2.0660 -1.0235 +22233TIP3 H221323 11.590 8.363 21.799 -1.8866 -0.9309 -0.0413 +22234TIP3 OH221324 7.769 6.724 21.125 0.0062 -0.7760 -0.6942 +22234TIP3 H121325 7.777 6.819 21.118 -0.7984 -0.4482 1.7051 +22234TIP3 H221326 7.798 6.704 21.214 -2.1400 -2.4581 -0.2874 +22235TIP3 OH221327 7.117 4.653 0.258 -0.4645 -0.1760 -0.1038 +22235TIP3 H121328 7.125 4.695 0.343 0.4584 -1.3092 0.4008 +22235TIP3 H221329 7.199 4.604 0.248 -0.3301 0.3327 -1.8680 +22236TIP3 OH221330 9.649 8.610 2.843 -0.1431 -0.2702 0.0354 +22236TIP3 H121331 9.720 8.671 2.862 1.8352 -2.4122 -0.0447 +22236TIP3 H221332 9.632 8.620 2.750 0.3937 -0.0724 -0.0429 +22237TIP3 OH221333 0.499 10.636 22.234 0.6316 0.2103 0.1920 +22237TIP3 H121334 0.517 10.719 22.190 -1.1076 1.3406 1.4653 +22237TIP3 H221335 0.448 10.585 22.172 -0.1572 1.0003 0.1843 +22238TIP3 OH221336 8.079 7.322 0.472 0.4029 0.0422 0.0373 +22238TIP3 H121337 8.131 7.401 0.459 2.1002 -0.9502 0.4832 +22238TIP3 H221338 8.076 7.281 0.386 1.1725 -0.3486 0.1831 +22239TIP3 OH221339 6.640 10.129 0.871 -0.1608 -0.4376 0.1583 +22239TIP3 H121340 6.707 10.121 0.804 -0.7465 0.3897 -0.5413 +22239TIP3 H221341 6.571 10.181 0.831 -0.4094 0.3211 1.4937 +22240TIP3 OH221342 2.670 5.121 2.408 0.4223 0.0624 0.0567 +22240TIP3 H121343 2.719 5.163 2.479 -1.1536 1.6426 0.2816 +22240TIP3 H221344 2.732 5.058 2.370 1.1478 -1.2884 3.1615 +22241TIP3 OH221345 9.309 8.695 0.571 -0.0165 -0.0989 -0.0259 +22241TIP3 H121346 9.251 8.707 0.646 2.6241 -0.6807 2.2560 +22241TIP3 H221347 9.362 8.775 0.569 -0.0932 -0.0676 -1.3165 +22242TIP3 OH221348 8.114 7.845 2.481 -0.3889 -0.2611 0.1202 +22242TIP3 H121349 8.132 7.758 2.516 2.5819 -0.0270 -0.5814 +22242TIP3 H221350 8.027 7.867 2.515 -1.1757 -3.3978 0.4289 +22243TIP3 OH221351 3.601 2.941 19.747 0.2005 -0.7018 0.4757 +22243TIP3 H121352 3.545 2.917 19.673 -0.6557 -0.6646 1.0978 +22243TIP3 H221353 3.629 3.030 19.727 -0.1939 -0.6147 0.2900 +22244TIP3 OH221354 0.503 6.792 0.540 0.1876 0.5725 0.0380 +22244TIP3 H121355 0.439 6.738 0.494 -1.9497 1.9834 1.2114 +22244TIP3 H221356 0.513 6.750 0.625 1.3214 0.0294 -0.3456 +22245TIP3 OH221357 7.371 5.209 1.896 -0.1288 0.0540 -0.7867 +22245TIP3 H121358 7.371 5.281 1.833 -4.1883 0.5746 -0.4783 +22245TIP3 H221359 7.367 5.130 1.843 -2.0280 0.4257 -1.2706 +22246TIP3 OH221360 3.133 7.946 1.942 0.5110 -0.0634 0.1113 +22246TIP3 H121361 3.141 7.892 2.021 1.3847 1.2385 0.9708 +22246TIP3 H221362 3.171 8.031 1.968 0.5599 0.4827 -1.6321 +22247TIP3 OH221363 9.638 7.180 0.133 -0.1497 0.9030 0.3222 +22247TIP3 H121364 9.555 7.215 0.165 -0.6402 1.6515 -1.6488 +22247TIP3 H221365 9.676 7.250 0.080 0.8087 -0.1033 -0.3890 +22248TIP3 OH221366 3.301 6.953 19.593 0.2696 -0.2522 0.2324 +22248TIP3 H121367 3.243 7.004 19.649 1.8079 0.2577 1.4174 +22248TIP3 H221368 3.262 6.865 19.592 -0.8114 0.2126 0.5490 +22249TIP3 OH221369 3.122 1.245 19.703 0.3803 0.1535 -0.3147 +22249TIP3 H121370 3.107 1.340 19.706 1.3916 0.4131 -1.9821 +22249TIP3 H221371 3.111 1.216 19.793 -1.4865 1.6044 -0.0061 +22250TIP3 OH221372 9.905 7.220 18.986 -0.1294 -0.2144 -0.2628 +22250TIP3 H121373 9.816 7.190 18.968 -0.2958 0.5132 -0.6724 +22250TIP3 H221374 9.958 7.179 18.917 -0.2901 0.0832 -0.5653 +22251TIP3 OH221375 4.773 5.325 1.184 0.0640 -0.7698 -0.2288 +22251TIP3 H121376 4.792 5.301 1.274 1.4232 -0.0698 -0.3031 +22251TIP3 H221377 4.716 5.401 1.191 0.5377 -0.4347 0.0551 +22252TIP3 OH221378 5.631 7.671 21.427 0.2969 0.3024 0.2898 +22252TIP3 H121379 5.644 7.763 21.447 -3.1498 0.7305 1.2480 +22252TIP3 H221380 5.620 7.668 21.331 0.9665 0.7721 0.1970 +22253TIP3 OH221381 6.777 2.812 22.224 0.5661 0.2316 -0.0355 +22253TIP3 H121382 6.701 2.846 22.177 0.2690 1.6439 1.3749 +22253TIP3 H221383 6.837 2.887 22.230 0.7925 -0.0287 1.3723 +22254TIP3 OH221384 4.972 1.306 2.285 0.3122 0.2910 0.1286 +22254TIP3 H121385 4.887 1.349 2.282 -0.1907 -0.7389 -0.5844 +22254TIP3 H221386 4.967 1.247 2.361 0.4988 0.4304 0.2526 +22255TIP3 OH221387 0.179 9.837 0.547 0.5151 0.4658 -0.1459 +22255TIP3 H121388 0.190 9.908 0.484 0.8462 -1.7603 -2.7499 +22255TIP3 H221389 0.265 9.826 0.586 0.3264 1.8075 0.7124 +22256TIP3 OH221390 7.105 9.129 1.527 -0.0087 -0.3098 0.1095 +22256TIP3 H121391 7.115 9.156 1.436 1.2323 0.7992 0.5494 +22256TIP3 H221392 7.155 9.193 1.577 -0.7729 -0.8225 1.5962 +22257TIP3 OH221393 9.267 1.822 19.303 -0.4363 -0.0876 -0.4770 +22257TIP3 H121394 9.282 1.910 19.268 1.5044 -0.0741 0.2622 +22257TIP3 H221395 9.181 1.798 19.271 -0.5868 1.6870 -1.5362 +22258TIP3 OH221396 6.549 4.482 22.465 -0.0873 0.2808 0.8240 +22258TIP3 H121397 6.453 4.479 22.463 -0.0784 0.1474 -0.3538 +22258TIP3 H221398 6.572 4.541 22.393 0.7411 -1.0312 -0.0302 +22259TIP3 OH221399 9.471 5.678 20.972 0.0054 -0.5953 0.1492 +22259TIP3 H121400 9.478 5.583 20.959 2.3018 -0.8431 2.4532 +22259TIP3 H221401 9.534 5.715 20.910 -1.5005 -0.4227 -1.3671 +22260TIP3 OH221402 0.099 6.752 22.319 -0.4325 0.4054 -0.0772 +22260TIP3 H121403 0.030 6.792 22.372 -1.7033 -1.3418 -0.3289 +22260TIP3 H221404 0.091 6.794 22.234 0.2902 1.7650 0.4833 +22261TIP3 OH221405 4.693 9.888 2.477 -0.1040 -0.2626 0.4004 +22261TIP3 H121406 4.641 9.947 2.424 -1.4249 -1.3824 0.4000 +22261TIP3 H221407 4.779 9.929 2.481 -1.0509 1.8077 0.6859 +22262TIP3 OH221408 0.297 2.891 19.515 -0.2627 -0.2164 -0.4161 +22262TIP3 H121409 0.281 2.814 19.570 0.4286 -0.8765 -1.1111 +22262TIP3 H221410 0.212 2.936 19.511 -0.5154 -0.5788 0.5325 +22263TIP3 OH221411 9.306 1.728 0.445 0.1618 0.0760 0.4969 +22263TIP3 H121412 9.392 1.742 0.486 0.5964 -0.7760 -0.0884 +22263TIP3 H221413 9.286 1.811 0.403 0.4328 0.4661 1.1227 +22264TIP3 OH221414 9.140 7.254 19.541 0.2366 0.1263 0.3751 +22264TIP3 H121415 9.053 7.284 19.516 0.3965 0.9194 0.7277 +22264TIP3 H221416 9.125 7.182 19.601 -0.2082 0.9576 1.2924 +22265TIP3 OH221417 5.358 3.947 0.059 -0.5164 -0.3407 -0.3422 +22265TIP3 H121418 5.411 3.986 0.128 -1.4268 1.9108 -0.8417 +22265TIP3 H221419 5.398 3.861 0.044 -0.0312 -0.7580 2.6499 +22266TIP3 OH221420 2.757 7.782 3.170 -0.1895 0.2111 0.4265 +22266TIP3 H121421 2.830 7.720 3.167 -0.9428 -0.7792 1.4428 +22266TIP3 H221422 2.745 7.810 3.079 -1.3719 -3.0558 -0.5668 +22267TIP3 OH221423 1.775 2.960 0.683 0.1620 -0.2470 0.0615 +22267TIP3 H121424 1.763 2.915 0.767 1.3527 -0.1318 0.3185 +22267TIP3 H221425 1.870 2.958 0.668 0.1756 1.4100 -0.3331 +22268TIP3 OH221426 0.821 3.205 2.174 -0.5043 -0.4928 -0.3450 +22268TIP3 H121427 0.863 3.291 2.182 -0.7304 -0.4175 0.0562 +22268TIP3 H221428 0.872 3.148 2.231 -0.9879 -0.3842 0.1989 +22269TIP3 OH221429 9.660 2.427 3.198 0.1496 -0.2348 -0.3325 +22269TIP3 H121430 9.646 2.333 3.211 -1.5598 0.1627 1.0727 +22269TIP3 H221431 9.595 2.453 3.134 1.2956 -0.1524 -1.5037 +22270TIP3 OH221432 2.257 10.276 1.918 -0.0872 -0.0656 -0.0418 +22270TIP3 H121433 2.247 10.259 2.012 -1.3495 -0.1567 -0.1743 +22270TIP3 H221434 2.244 10.370 1.908 1.0276 0.1035 -0.0210 +22271TIP3 OH221435 5.092 9.101 1.381 -0.1776 -0.5013 0.2388 +22271TIP3 H121436 5.068 9.194 1.382 1.3488 -0.0457 -0.8720 +22271TIP3 H221437 5.149 9.093 1.305 -0.2096 -2.3510 0.3801 +22272TIP3 OH221438 10.797 6.459 1.913 -0.3718 0.2940 0.9251 +22272TIP3 H121439 10.754 6.470 1.998 0.7443 -0.6646 1.6538 +22272TIP3 H221440 10.730 6.421 1.856 -0.5943 -0.9434 1.9696 +22273TIP3 OH221441 8.634 9.802 20.502 -0.1931 0.3883 0.1675 +22273TIP3 H121442 8.594 9.816 20.587 0.1963 0.3111 0.3666 +22273TIP3 H221443 8.637 9.707 20.493 0.1106 0.3907 0.2348 +22274TIP3 OH221444 5.757 2.529 1.155 0.0495 0.4274 0.2708 +22274TIP3 H121445 5.816 2.600 1.179 2.6527 -2.1615 2.1928 +22274TIP3 H221446 5.798 2.488 1.079 -0.7335 0.1666 -0.0238 +22275TIP3 OH221447 8.487 10.387 19.453 -0.6487 -0.6243 0.3376 +22275TIP3 H121448 8.478 10.428 19.367 -1.1479 0.5186 0.9089 +22275TIP3 H221449 8.564 10.430 19.492 -0.4009 -1.1649 0.4587 +22276TIP3 OH221450 9.308 5.603 1.313 -0.2529 0.0192 -0.2519 +22276TIP3 H121451 9.396 5.577 1.340 -0.9043 -0.4561 1.5252 +22276TIP3 H221452 9.307 5.588 1.218 1.4071 -0.4433 -0.2308 +22277TIP3 OH221453 5.310 7.279 20.206 -0.4070 -0.3013 -0.6390 +22277TIP3 H121454 5.340 7.193 20.236 -3.8050 -0.6916 2.4940 +22277TIP3 H221455 5.378 7.339 20.234 -1.1172 -1.2916 4.2211 +22278TIP3 OH221456 2.725 8.670 0.468 0.2530 0.4506 0.2217 +22278TIP3 H121457 2.725 8.603 0.400 1.4737 1.5797 -0.9602 +22278TIP3 H221458 2.646 8.721 0.452 -0.0904 -0.0105 0.4251 +22279TIP3 OH221459 9.541 5.593 1.135 -0.9357 0.2027 -0.3305 +22279TIP3 H121460 9.585 5.645 1.202 -0.6634 1.2307 -1.2922 +22279TIP3 H221461 9.538 5.649 1.058 -0.6244 -1.1990 -1.4091 +22280TIP3 OH221462 3.504 1.338 19.993 0.0751 0.1870 0.1099 +22280TIP3 H121463 3.447 1.408 20.027 0.7495 1.1693 -0.7048 +22280TIP3 H221464 3.445 1.265 19.976 -0.4942 0.1713 1.9778 +22281TIP3 OH221465 8.426 11.134 2.786 -0.4197 0.0873 0.1362 +22281TIP3 H121466 8.496 11.119 2.722 -0.2956 -0.8582 0.4655 +22281TIP3 H221467 8.423 11.229 2.796 0.3263 0.1876 -0.4237 +22282TIP3 OH221468 1.297 9.671 2.461 0.0831 -0.1373 0.0023 +22282TIP3 H121469 1.373 9.617 2.442 0.6936 0.8719 -0.4614 +22282TIP3 H221470 1.301 9.743 2.398 -1.8216 -0.6003 -0.7421 +22283TIP3 OH221471 7.521 3.520 21.291 0.6639 0.0460 0.2299 +22283TIP3 H121472 7.500 3.562 21.374 0.0078 -1.9202 1.1270 +22283TIP3 H221473 7.557 3.435 21.315 -0.8046 -1.1508 -1.4544 +22284TIP3 OH221474 10.577 1.344 2.307 0.3734 -0.0538 -0.3615 +22284TIP3 H121475 10.546 1.427 2.342 1.5788 1.3109 -2.3587 +22284TIP3 H221476 10.663 1.332 2.346 -0.4735 -1.3318 1.2830 +22285TIP3 OH221477 7.697 3.106 0.021 0.1182 0.3396 0.6281 +22285TIP3 H121478 7.785 3.112 -0.016 -0.1322 1.1945 0.1225 +22285TIP3 H221479 7.707 3.055 0.101 0.6926 -1.5654 -0.5838 +22286TIP3 OH221480 5.952 3.692 20.963 0.3094 -0.3290 -0.2990 +22286TIP3 H121481 5.921 3.629 20.898 -1.6726 0.5239 -0.2529 +22286TIP3 H221482 5.994 3.762 20.913 1.2840 -0.9875 -0.4358 +22287TIP3 OH221483 10.442 8.949 0.264 -0.2823 0.0045 -0.5604 +22287TIP3 H121484 10.474 9.018 0.206 -0.6519 -0.7588 -1.7276 +22287TIP3 H221485 10.382 8.993 0.323 1.1303 1.0382 0.1428 +22288TIP3 OH221486 3.846 11.315 21.497 -0.5624 -0.7172 0.0275 +22288TIP3 H121487 3.817 11.347 21.582 0.2227 -2.3482 0.9499 +22288TIP3 H221488 3.942 11.323 21.500 -0.6065 1.3728 -1.6371 +22289TIP3 OH221489 11.506 0.986 0.106 -0.0518 0.0956 -0.1511 +22289TIP3 H121490 11.482 0.893 0.106 -0.3613 0.1634 0.6294 +22289TIP3 H221491 11.467 1.020 0.187 -0.6067 1.0789 -0.8062 +22290TIP3 OH221492 3.228 5.363 19.206 0.0168 -0.2173 -0.3662 +22290TIP3 H121493 3.137 5.375 19.233 -0.2762 -0.3173 -1.2840 +22290TIP3 H221494 3.249 5.274 19.233 -0.5677 -0.6416 -1.2805 +22291TIP3 OH221495 0.292 3.148 20.827 -0.3439 -0.3264 -0.9403 +22291TIP3 H121496 0.286 3.081 20.895 0.0609 1.3557 0.8403 +22291TIP3 H221497 0.203 3.182 20.818 0.0487 1.2957 0.7745 +22292TIP3 OH221498 10.062 7.801 0.414 -0.3641 0.1948 0.3617 +22292TIP3 H121499 10.049 7.769 0.503 -0.3446 1.9493 1.0224 +22292TIP3 H221500 10.156 7.789 0.397 0.1743 2.2177 1.5876 +22293TIP3 OH221501 1.038 1.096 18.614 -0.3764 -0.4381 0.2875 +22293TIP3 H121502 0.983 1.172 18.593 0.0730 -0.6992 -2.1178 +22293TIP3 H221503 1.100 1.130 18.679 -0.8521 0.9592 0.0556 +22294TIP3 OH221504 1.933 6.327 2.326 0.5047 -0.0273 -0.6677 +22294TIP3 H121505 1.870 6.298 2.260 1.1454 1.9631 -2.2820 +22294TIP3 H221506 2.018 6.316 2.284 0.8669 2.4141 -0.7549 +22295TIP3 OH221507 1.515 8.411 19.008 0.2183 -0.0793 0.1537 +22295TIP3 H121508 1.466 8.341 19.051 0.1166 -0.0047 0.1597 +22295TIP3 H221509 1.554 8.370 18.931 -1.1206 0.2301 -0.7049 +22296TIP3 OH221510 9.915 11.187 2.618 -0.2540 -0.2074 0.4970 +22296TIP3 H121511 9.898 11.092 2.616 -0.0942 -0.2304 0.2233 +22296TIP3 H221512 9.858 11.219 2.688 -0.6951 -0.4315 0.2521 +22297TIP3 OH221513 0.552 7.965 19.412 -0.4806 -0.3024 0.2334 +22297TIP3 H121514 0.591 8.000 19.492 -1.5639 0.4319 0.4693 +22297TIP3 H221515 0.585 7.876 19.406 0.0540 -0.1893 1.2022 +22298TIP3 OH221516 2.651 6.595 3.402 0.5658 -0.1029 -0.4453 +22298TIP3 H121517 2.650 6.515 3.351 0.3896 -1.1612 1.1380 +22298TIP3 H221518 2.743 6.617 3.412 0.7739 -1.4898 1.1099 +22299TIP3 OH221519 1.971 10.233 3.834 0.6545 0.1329 -0.3118 +22299TIP3 H121520 1.978 10.329 3.827 0.8860 0.0821 -0.8667 +22299TIP3 H221521 1.901 10.211 3.772 -0.1446 0.0384 0.6057 +22300TIP3 OH221522 9.452 2.747 0.916 0.4141 0.4769 0.0820 +22300TIP3 H121523 9.388 2.731 0.847 -0.2215 2.6077 0.0975 +22300TIP3 H221524 9.470 2.661 0.953 -2.5988 -0.1836 0.2236 +22301TIP3 OH221525 10.563 2.166 1.142 0.2316 -0.3494 -0.4572 +22301TIP3 H121526 10.501 2.110 1.189 -0.7162 1.7329 0.9269 +22301TIP3 H221527 10.646 2.153 1.186 -0.0054 -0.6131 -0.0836 +22302TIP3 OH221528 8.201 6.858 2.413 0.0262 0.3689 0.2055 +22302TIP3 H121529 8.252 6.895 2.485 0.4035 -0.1277 0.1980 +22302TIP3 H221530 8.248 6.887 2.334 0.2231 0.0199 0.1942 +22303TIP3 OH221531 10.324 9.439 20.124 0.3862 -0.7416 -0.2754 +22303TIP3 H121532 10.258 9.455 20.056 -0.3945 1.4599 0.9112 +22303TIP3 H221533 10.274 9.414 20.201 0.7975 1.5072 0.8047 +22304TIP3 OH221534 4.362 2.659 3.155 0.4442 -0.6138 0.2942 +22304TIP3 H121535 4.454 2.665 3.181 1.3146 0.2875 -2.5232 +22304TIP3 H221536 4.363 2.602 3.078 -1.7142 -2.2383 1.3584 +22305TIP3 OH221537 3.244 8.330 22.012 0.1837 0.2519 0.0940 +22305TIP3 H121538 3.236 8.283 22.095 -1.2175 3.0007 1.6320 +22305TIP3 H221539 3.173 8.295 21.958 -1.4452 1.1886 1.5587 +22306TIP3 OH221540 6.943 3.136 19.479 0.1242 -0.2208 -0.0344 +22306TIP3 H121541 7.007 3.114 19.411 -0.5392 -1.7074 -0.2052 +22306TIP3 H221542 6.864 3.160 19.431 0.3523 1.0914 0.1925 +22307TIP3 OH221543 2.300 7.434 19.246 -0.1462 0.0573 -0.2671 +22307TIP3 H121544 2.394 7.418 19.235 0.1704 0.3693 1.5824 +22307TIP3 H221545 2.280 7.506 19.187 0.8750 0.2533 -0.3797 +22308TIP3 OH221546 6.827 3.639 0.289 -0.6101 0.0408 0.2954 +22308TIP3 H121547 6.832 3.633 0.384 -0.5260 1.1512 0.3707 +22308TIP3 H221548 6.760 3.705 0.272 -1.7479 -1.2560 -0.4555 +22309TIP3 OH221549 8.320 1.500 2.855 -0.3399 -0.0924 0.2246 +22309TIP3 H121550 8.352 1.420 2.896 0.2307 0.4445 0.8597 +22309TIP3 H221551 8.252 1.471 2.794 0.9968 -1.2384 -0.7960 +22310TIP3 OH221552 9.298 8.031 0.903 -0.1173 -0.2516 0.5158 +22310TIP3 H121553 9.357 7.961 0.931 -0.0117 -1.1608 -1.7336 +22310TIP3 H221554 9.212 7.988 0.896 -0.0740 -0.1758 -0.7835 +22311TIP3 OH221555 8.168 2.216 19.875 -0.2636 0.3899 0.1829 +22311TIP3 H121556 8.184 2.180 19.962 1.1795 -0.9501 -0.5812 +22311TIP3 H221557 8.246 2.191 19.824 -1.2291 0.8158 -1.5892 +22312TIP3 OH221558 1.042 0.344 22.046 0.1104 -0.1064 -0.1307 +22312TIP3 H121559 1.108 0.350 21.976 1.0016 -0.3803 0.6575 +22312TIP3 H221560 1.088 0.373 22.125 -0.9057 0.2920 0.3354 +22313TIP3 OH221561 9.657 10.463 3.623 -0.0718 -0.3575 0.1539 +22313TIP3 H121562 9.610 10.406 3.684 1.6507 -1.5219 0.4528 +22313TIP3 H221563 9.625 10.437 3.537 0.0743 -1.1967 0.3429 +22314TIP3 OH221564 1.566 4.574 1.933 -0.2310 -0.5145 -0.2414 +22314TIP3 H121565 1.511 4.535 2.002 -0.2581 1.8044 1.1369 +22314TIP3 H221566 1.652 4.533 1.945 -0.1873 -0.0258 1.3093 +22315TIP3 OH221567 1.137 2.751 20.995 0.2446 -0.6146 0.2303 +22315TIP3 H121568 1.113 2.843 21.006 -0.4335 -0.8295 0.6309 +22315TIP3 H221569 1.155 2.741 20.901 2.8101 0.4941 0.5210 +22316TIP3 OH221570 10.717 8.115 19.488 -0.4980 -0.2266 -0.7419 +22316TIP3 H121571 10.715 8.020 19.499 -0.6339 -0.1520 -0.1015 +22316TIP3 H221572 10.628 8.138 19.460 -0.4752 -0.2808 -0.8602 +22317TIP3 OH221573 0.844 7.025 0.810 -0.2503 -0.0245 0.3100 +22317TIP3 H121574 0.824 7.087 0.739 -0.1053 2.2173 2.1210 +22317TIP3 H221575 0.763 7.021 0.860 -0.1016 -0.9652 0.4776 +22318TIP3 OH221576 1.927 8.773 20.648 0.2880 -0.4911 -0.0437 +22318TIP3 H121577 1.967 8.694 20.610 0.3923 -0.1600 -0.6361 +22318TIP3 H221578 1.839 8.775 20.612 -0.1692 -1.0435 1.0129 +22319TIP3 OH221579 9.991 8.675 19.449 -0.4026 -0.0281 0.2026 +22319TIP3 H121580 10.057 8.738 19.422 -1.9376 1.9883 0.8982 +22319TIP3 H221581 10.027 8.636 19.529 -0.1782 1.2961 0.7675 +22320TIP3 OH221582 2.102 4.537 1.128 -0.0956 -0.0234 -0.3652 +22320TIP3 H121583 2.055 4.462 1.165 2.2718 -2.2482 -1.5304 +22320TIP3 H221584 2.060 4.553 1.044 0.2757 -1.0454 -0.7626 +22321TIP3 OH221585 8.960 4.722 1.464 -0.2862 -0.6659 0.4767 +22321TIP3 H121586 9.029 4.678 1.415 1.4281 -1.3055 3.2133 +22321TIP3 H221587 8.931 4.657 1.529 -3.4660 -0.3714 -0.4781 +22322TIP3 OH221588 1.940 1.758 1.873 -0.2300 -0.2756 -0.0969 +22322TIP3 H121589 2.008 1.812 1.914 -0.3543 0.9883 -1.4656 +22322TIP3 H221590 1.875 1.820 1.842 -2.2882 -1.4851 1.5530 +22323TIP3 OH221591 8.051 10.880 19.376 -0.0647 0.5342 -0.8763 +22323TIP3 H121592 8.019 10.827 19.449 -2.4609 1.1960 -1.3563 +22323TIP3 H221593 8.105 10.948 19.417 -1.6379 1.1017 0.3651 +22324TIP3 OH221594 10.570 2.238 21.091 0.1517 -0.1161 0.1100 +22324TIP3 H121595 10.562 2.145 21.112 -2.7608 0.3482 1.6476 +22324TIP3 H221596 10.526 2.283 21.163 1.3173 2.4822 -0.6712 +22325TIP3 OH221597 1.313 3.736 21.786 -0.2639 0.7468 -0.1191 +22325TIP3 H121598 1.362 3.810 21.821 1.0608 1.0692 -2.4326 +22325TIP3 H221599 1.358 3.659 21.819 0.3238 1.0245 -0.2641 +22326TIP3 OH221600 3.171 0.759 1.393 -0.3390 -0.6500 0.3057 +22326TIP3 H121601 3.081 0.763 1.361 -0.4658 -0.1990 0.7037 +22326TIP3 H221602 3.168 0.802 1.478 0.1932 -0.9125 0.4610 +22327TIP3 OH221603 8.528 4.076 19.171 0.4362 -0.1966 -0.0490 +22327TIP3 H121604 8.494 4.005 19.225 0.6284 -1.8316 -1.9398 +22327TIP3 H221605 8.556 4.032 19.090 0.5014 2.0627 -1.3179 +22328TIP3 OH221606 9.080 9.357 19.941 -0.5423 -0.0441 -0.4613 +22328TIP3 H121607 9.081 9.346 19.846 -1.5319 -2.1940 -0.2842 +22328TIP3 H221608 8.991 9.386 19.962 -0.1383 1.0789 -0.2203 +22329TIP3 OH221609 7.201 9.615 0.592 1.0087 -0.1430 0.3873 +22329TIP3 H121610 7.214 9.708 0.571 1.9611 -0.2412 0.5102 +22329TIP3 H221611 7.280 9.572 0.559 0.4304 -0.9587 0.0454 +22330TIP3 OH221612 6.577 3.744 0.150 -0.3874 0.0924 -0.8609 +22330TIP3 H121613 6.490 3.782 0.144 0.0140 1.0929 -0.6167 +22330TIP3 H221614 6.563 3.654 0.181 -1.2152 0.8917 1.2956 +22331TIP3 OH221615 8.608 1.224 2.661 -0.5435 -0.6810 -0.5323 +22331TIP3 H121616 8.545 1.262 2.723 -0.0697 -0.0028 -0.4565 +22331TIP3 H221617 8.607 1.131 2.682 1.8039 -0.1560 2.6179 +22332TIP3 OH221618 5.715 4.872 19.871 0.6018 -0.6020 -0.3443 +22332TIP3 H121619 5.810 4.865 19.867 0.5948 -0.4236 -0.9682 +22332TIP3 H221620 5.687 4.796 19.922 1.2798 1.0100 2.6556 +22333TIP3 OH221621 9.503 7.357 0.711 -0.1435 -0.3213 -0.6087 +22333TIP3 H121622 9.502 7.264 0.733 -0.8203 0.3201 2.7213 +22333TIP3 H221623 9.589 7.372 0.672 1.1471 -1.9099 1.3877 +22334TIP3 OH221624 3.459 3.331 19.858 0.3272 -0.0331 -0.1806 +22334TIP3 H121625 3.373 3.290 19.862 0.1007 0.2464 -1.5615 +22334TIP3 H221626 3.454 3.403 19.921 -0.5758 0.1856 -0.4812 +22335TIP3 OH221627 3.058 8.706 3.232 -0.2579 -0.0727 0.2891 +22335TIP3 H121628 3.103 8.735 3.311 1.5597 0.7226 -0.9664 +22335TIP3 H221629 2.968 8.737 3.242 0.5465 2.2180 0.9630 +22336TIP3 OH221630 2.780 9.222 1.865 0.3022 -0.3184 0.1988 +22336TIP3 H121631 2.832 9.296 1.835 -1.2369 -0.2843 -2.8310 +22336TIP3 H221632 2.697 9.230 1.817 -0.7749 -2.7879 1.4480 +22337TIP3 OH221633 11.227 9.381 0.610 -0.4811 0.1726 0.1199 +22337TIP3 H121634 11.216 9.300 0.660 -0.6389 0.7160 0.9908 +22337TIP3 H221635 11.319 9.404 0.622 0.4273 -1.5141 -2.7298 +22338TIP3 OH221636 5.416 4.923 21.391 0.8909 0.0546 0.5447 +22338TIP3 H121637 5.448 4.899 21.479 -2.1944 0.9741 2.0554 +22338TIP3 H221638 5.432 5.017 21.385 2.6055 -0.2609 -0.6700 +22339TIP3 OH221639 10.664 11.543 21.955 -0.1369 -0.3453 -0.1378 +22339TIP3 H121640 10.605 11.572 21.885 -0.9619 -0.6264 0.4238 +22339TIP3 H221641 10.605 11.508 22.022 0.6370 0.0091 0.7419 +22340TIP3 OH221642 7.987 5.403 21.134 -0.3806 1.0938 0.9148 +22340TIP3 H121643 8.077 5.374 21.150 -0.5694 -0.4825 -0.6233 +22340TIP3 H221644 7.984 5.420 21.040 -2.1539 -0.6875 0.5919 +22341TIP3 OH221645 1.269 0.766 0.629 1.1304 -0.0990 0.0439 +22341TIP3 H121646 1.347 0.721 0.595 0.5059 -0.4754 -0.9145 +22341TIP3 H221647 1.220 0.792 0.552 1.1350 1.6929 0.5894 +22342TIP3 OH221648 2.574 7.053 3.270 -0.1384 -0.1713 -0.1903 +22342TIP3 H121649 2.574 6.981 3.206 0.2149 -1.0912 0.8082 +22342TIP3 H221650 2.666 7.075 3.282 -0.3163 2.6854 -2.8306 +22343TIP3 OH221651 4.839 4.220 19.870 0.2085 -0.9052 0.2672 +22343TIP3 H121652 4.778 4.200 19.798 0.1251 -1.5910 0.5168 +22343TIP3 H221653 4.874 4.306 19.849 -1.0063 -0.4032 0.2215 +22344TIP3 OH221654 0.312 4.770 1.078 0.4435 -0.0959 -0.1121 +22344TIP3 H121655 0.350 4.731 1.156 2.4601 0.4937 -0.7259 +22344TIP3 H221656 0.339 4.862 1.081 0.0030 0.0880 -1.1512 +22345TIP3 OH221657 1.263 9.732 1.752 0.2854 0.0843 -0.2483 +22345TIP3 H121658 1.205 9.671 1.797 0.6480 -1.2897 -1.5778 +22345TIP3 H221659 1.338 9.742 1.811 0.2456 -0.8151 -0.0382 +22346TIP3 OH221660 0.787 11.490 1.305 -0.0215 -0.1603 -0.3187 +22346TIP3 H121661 0.706 11.514 1.258 -1.1578 1.5459 2.2976 +22346TIP3 H221662 0.757 11.436 1.378 1.3334 -0.2592 0.1922 +22347TIP3 OH221663 2.858 2.461 19.511 0.0059 0.2665 -0.3773 +22347TIP3 H121664 2.801 2.536 19.530 0.4856 0.8332 -1.1548 +22347TIP3 H221665 2.928 2.497 19.457 0.1711 -0.7734 -0.8736 +22348TIP3 OH221666 1.549 3.062 21.688 0.0434 -0.6211 -0.0355 +22348TIP3 H121667 1.584 3.032 21.605 0.6234 -2.1662 0.7240 +22348TIP3 H221668 1.626 3.087 21.739 -0.3550 1.1118 -0.2150 +22349TIP3 OH221669 9.248 9.315 20.762 0.4721 -0.0668 -0.1674 +22349TIP3 H121670 9.328 9.356 20.729 0.2477 -1.9386 -3.4035 +22349TIP3 H221671 9.178 9.378 20.743 0.6146 -0.3301 -1.6817 +22350TIP3 OH221672 8.008 2.004 1.734 -0.4270 -0.0728 -0.0172 +22350TIP3 H121673 7.965 2.089 1.730 0.4637 0.4112 0.5009 +22350TIP3 H221674 7.994 1.974 1.824 -0.1692 -0.1711 -0.0077 +22351TIP3 OH221675 3.637 6.213 0.266 -0.2492 -0.0972 -0.2319 +22351TIP3 H121676 3.703 6.153 0.300 -0.2318 -0.8281 -1.5196 +22351TIP3 H221677 3.570 6.215 0.334 1.3911 1.2653 1.4792 +22352TIP3 OH221678 10.181 7.183 2.731 0.4848 0.3577 -0.2594 +22352TIP3 H121679 10.228 7.100 2.736 -1.5177 -0.9737 -1.8466 +22352TIP3 H221680 10.138 7.181 2.645 -3.0858 1.0451 1.3475 +22353TIP3 OH221681 5.559 8.283 18.975 -0.2540 -0.1275 -0.0410 +22353TIP3 H121682 5.492 8.246 18.918 -0.2934 1.6784 -1.2669 +22353TIP3 H221683 5.534 8.375 18.984 2.0811 0.6414 -0.6671 +22354TIP3 OH221684 10.310 5.423 21.807 -0.2812 0.0781 0.0328 +22354TIP3 H121685 10.267 5.507 21.789 -4.9179 -1.9728 0.1032 +22354TIP3 H221686 10.310 5.416 21.903 0.2035 0.0446 0.0304 +22355TIP3 OH221687 7.100 4.510 1.410 0.6152 -0.9331 0.3573 +22355TIP3 H121688 7.170 4.445 1.400 3.6165 2.0880 -0.0295 +22355TIP3 H221689 7.100 4.531 1.504 2.0004 0.7282 0.0414 +22356TIP3 OH221690 6.227 10.512 2.544 0.7330 -0.4827 0.2398 +22356TIP3 H121691 6.288 10.442 2.519 0.4215 -0.3860 -0.8211 +22356TIP3 H221692 6.167 10.470 2.605 0.7433 -1.0623 -0.1416 +22357TIP3 OH221693 3.153 5.379 1.502 0.4262 0.0951 0.2131 +22357TIP3 H121694 3.128 5.450 1.561 -0.1923 0.4880 -0.5071 +22357TIP3 H221695 3.149 5.417 1.415 2.2626 -0.2031 -0.0464 +22358TIP3 OH221696 10.578 2.058 20.234 0.5786 0.2165 0.1918 +22358TIP3 H121697 10.646 1.997 20.205 -1.0346 -2.0881 1.0163 +22358TIP3 H221698 10.616 2.103 20.310 1.6491 -0.0059 -0.1942 +22359TIP3 OH221699 2.868 1.331 19.941 -0.1847 -0.1808 0.1371 +22359TIP3 H121700 2.837 1.348 19.852 1.6437 0.8614 -0.3374 +22359TIP3 H221701 2.859 1.415 19.987 -0.0629 -0.4246 0.6181 +22360TIP3 OH221702 5.381 8.676 1.921 0.5611 -0.5008 0.0549 +22360TIP3 H121703 5.454 8.622 1.948 0.6520 0.2589 1.3960 +22360TIP3 H221704 5.323 8.616 1.873 2.0662 -1.0851 -1.1131 +22361TIP3 OH221705 7.360 0.136 2.642 -0.0892 -0.4909 0.4378 +22361TIP3 H121706 7.383 0.059 2.590 0.8571 0.7590 -1.0545 +22361TIP3 H221707 7.334 0.100 2.727 2.3302 -2.3667 0.4987 +22362TIP3 OH221708 8.213 3.549 1.422 -0.1181 0.0700 -0.2198 +22362TIP3 H121709 8.131 3.511 1.390 1.1634 -3.6781 0.4838 +22362TIP3 H221710 8.281 3.507 1.370 1.5643 0.0840 1.8598 +22363TIP3 OH221711 5.644 2.292 19.188 0.9007 -0.2651 0.5416 +22363TIP3 H121712 5.638 2.380 19.151 2.5634 -0.9064 -1.4218 +22363TIP3 H221713 5.676 2.237 19.117 0.3818 -2.4038 1.8425 +22364TIP3 OH221714 9.423 7.481 1.155 -0.3063 0.4390 -0.2086 +22364TIP3 H121715 9.486 7.473 1.227 0.1029 -0.2156 -0.6238 +22364TIP3 H221716 9.362 7.550 1.183 0.1361 0.5334 0.5418 +22365TIP3 OH221717 4.911 8.184 21.220 0.1354 -0.5273 0.1056 +22365TIP3 H121718 4.889 8.235 21.298 0.2585 0.0954 -0.2563 +22365TIP3 H221719 4.856 8.222 21.151 -0.3124 -1.3716 -0.0217 +22366TIP3 OH221720 6.939 4.236 19.699 0.8321 -0.2902 -0.0132 +22366TIP3 H121721 7.016 4.221 19.755 -0.4908 -1.2609 1.6255 +22366TIP3 H221722 6.916 4.149 19.667 -0.9249 -0.3966 1.4044 +22367TIP3 OH221723 7.564 9.775 22.424 0.3840 0.4894 0.1829 +22367TIP3 H121724 7.472 9.748 22.415 0.7484 -1.1181 0.8286 +22367TIP3 H221725 7.601 9.763 22.336 0.1547 0.3745 0.1003 +22368TIP3 OH221726 3.985 7.671 22.330 -0.3579 -0.6890 0.8858 +22368TIP3 H121727 3.999 7.715 22.246 1.1057 -0.6365 1.1312 +22368TIP3 H221728 3.935 7.734 22.382 -2.7363 -1.3647 -0.4553 +22369TIP3 OH221729 11.130 1.888 3.244 -0.3181 0.0361 0.2539 +22369TIP3 H121730 11.138 1.983 3.231 -0.1848 0.2979 1.9758 +22369TIP3 H221731 11.193 1.850 3.183 0.8650 1.1683 0.7157 +22370TIP3 OH221732 6.596 3.493 0.225 0.2952 0.2916 0.0488 +22370TIP3 H121733 6.589 3.428 0.295 -0.5852 0.6087 0.2719 +22370TIP3 H221734 6.683 3.530 0.234 1.0808 -1.3398 -0.5164 +22371TIP3 OH221735 10.952 10.263 4.175 -0.1778 -0.3802 0.1736 +22371TIP3 H121736 11.025 10.321 4.155 -0.9222 0.9999 1.2582 +22371TIP3 H221737 10.992 10.178 4.191 0.9056 -0.3522 -1.9635 +22372TIP3 OH221738 2.250 0.442 1.834 -0.2280 -0.6356 -0.3317 +22372TIP3 H121739 2.211 0.364 1.795 -1.2404 0.6501 -2.0188 +22372TIP3 H221740 2.185 0.511 1.820 2.0223 1.3127 -2.0358 +22373TIP3 OH221741 6.267 9.452 3.186 -0.0810 -0.4322 -0.1201 +22373TIP3 H121742 6.348 9.467 3.137 0.1278 1.2937 0.6622 +22373TIP3 H221743 6.245 9.539 3.221 -2.6236 -0.7226 -0.8438 +22374TIP3 OH221744 4.122 3.377 19.648 0.1754 0.3526 -0.1510 +22374TIP3 H121745 4.106 3.382 19.554 0.1672 -1.2669 -0.2588 +22374TIP3 H221746 4.037 3.355 19.686 0.3057 0.4168 0.1818 +22375TIP3 OH221747 2.689 8.670 21.643 0.1100 0.4260 -0.0586 +22375TIP3 H121748 2.633 8.647 21.717 0.2908 -0.5359 -0.2109 +22375TIP3 H221749 2.628 8.700 21.576 -0.1650 0.0437 0.0176 +22376TIP3 OH221750 5.668 7.265 20.282 -0.3247 0.0472 0.5668 +22376TIP3 H121751 5.615 7.327 20.232 0.2525 0.7017 0.7438 +22376TIP3 H221752 5.736 7.237 20.220 0.2019 0.6151 0.8789 +22377TIP3 OH221753 0.351 0.804 2.510 0.1681 0.2181 0.8887 +22377TIP3 H121754 0.273 0.758 2.541 0.4277 -0.7027 0.2062 +22377TIP3 H221755 0.321 0.852 2.433 0.2844 -0.1386 0.6244 +22378TIP3 OH221756 5.834 10.831 22.102 0.3571 0.7255 0.2165 +22378TIP3 H121757 5.770 10.841 22.031 0.2135 -0.1504 0.2047 +22378TIP3 H221758 5.817 10.905 22.160 -1.3644 -0.0122 0.7335 +22379TIP3 OH221759 5.314 1.913 0.248 0.0275 -0.2029 -0.5872 +22379TIP3 H121760 5.331 1.955 0.333 0.4365 -0.6628 -0.4371 +22379TIP3 H221761 5.344 1.977 0.183 -0.2036 0.1149 -0.3857 +22380TIP3 OH221762 9.081 4.886 1.651 -0.0931 0.9006 -0.6333 +22380TIP3 H121763 9.044 4.821 1.592 0.5285 -0.3741 0.3321 +22380TIP3 H221764 9.139 4.938 1.597 0.1761 0.0044 -1.2308 +22381TIP3 OH221765 1.180 7.776 20.884 0.6972 -0.4638 0.6966 +22381TIP3 H121766 1.249 7.836 20.913 -0.0382 0.8455 -0.1199 +22381TIP3 H221767 1.200 7.761 20.791 -0.2461 0.1608 0.3757 +22382TIP3 OH221768 0.451 0.756 20.523 0.0521 0.0547 0.6236 +22382TIP3 H121769 0.385 0.697 20.558 0.1279 -2.0346 -2.3528 +22382TIP3 H221770 0.405 0.807 20.456 0.9032 0.3552 0.2522 +22383TIP3 OH221771 8.780 10.494 21.230 0.4429 -0.3675 0.4525 +22383TIP3 H121772 8.787 10.565 21.294 -0.6694 0.1152 0.0551 +22383TIP3 H221773 8.870 10.469 21.212 0.8373 0.7286 0.8397 +22384TIP3 OH221774 1.577 0.287 2.631 -0.2220 0.5516 -0.1020 +22384TIP3 H121775 1.530 0.347 2.688 1.0671 1.5946 -0.0834 +22384TIP3 H221776 1.627 0.231 2.690 -3.3236 -2.3365 0.0224 +22385TIP3 OH221777 2.242 9.510 0.747 -0.3167 0.3661 0.2209 +22385TIP3 H121778 2.175 9.471 0.690 -0.8041 -0.8010 1.5481 +22385TIP3 H221779 2.214 9.487 0.836 0.8975 1.4040 0.8930 +22386TIP3 OH221780 1.555 0.371 1.614 0.1120 0.5070 0.2881 +22386TIP3 H121781 1.463 0.345 1.613 0.1711 0.2660 0.8667 +22386TIP3 H221782 1.577 0.385 1.522 -1.2123 3.0668 0.2760 +22387TIP3 OH221783 4.329 6.194 1.776 -0.6724 -0.1186 0.3798 +22387TIP3 H121784 4.252 6.137 1.776 -1.1845 0.5637 0.6832 +22387TIP3 H221785 4.384 6.159 1.705 -0.5454 -1.5420 1.1487 +22388TIP3 OH221786 4.968 11.088 21.341 -0.2833 -0.9267 -0.3889 +22388TIP3 H121787 4.926 11.174 21.347 -0.0467 -0.8761 0.8207 +22388TIP3 H221788 4.997 11.082 21.250 0.0215 0.4323 -0.4088 +22389TIP3 OH221789 6.080 9.887 21.690 0.1836 0.1956 -0.0032 +22389TIP3 H121790 6.019 9.961 21.687 -0.3816 -0.2794 -0.6780 +22389TIP3 H221791 6.111 9.878 21.600 0.6471 -0.0620 0.1830 +22390TIP3 OH221792 0.802 5.376 21.357 0.4637 -0.3376 0.0977 +22390TIP3 H121793 0.805 5.397 21.451 -1.2340 -1.3473 0.4244 +22390TIP3 H221794 0.853 5.295 21.350 -1.1338 -1.4417 0.5664 +22391TIP3 OH221795 0.715 3.317 19.397 -0.1490 0.1944 -0.2521 +22391TIP3 H121796 0.740 3.392 19.450 -1.7355 -1.1048 2.5464 +22391TIP3 H221797 0.790 3.258 19.402 -0.5438 -0.2184 1.2342 +22392TIP3 OH221798 4.646 3.586 19.864 -0.0979 -0.4786 -0.7984 +22392TIP3 H121799 4.551 3.579 19.859 -0.2012 -0.8753 0.9580 +22392TIP3 H221800 4.662 3.680 19.877 -0.2840 -0.4628 -0.6724 +22393TIP3 OH221801 6.899 9.143 0.338 0.8044 0.5758 -0.5471 +22393TIP3 H121802 6.910 9.215 0.400 -1.1128 -0.1481 0.7156 +22393TIP3 H221803 6.805 9.132 0.331 1.0433 -1.5564 -1.0228 +22394TIP3 OH221804 7.612 7.479 1.362 0.0686 0.0606 -0.1628 +22394TIP3 H121805 7.522 7.510 1.374 0.0333 0.3539 -1.0725 +22394TIP3 H221806 7.639 7.448 1.448 0.0550 2.4795 0.7853 +22395TIP3 OH221807 0.896 3.195 2.644 -0.1891 0.2748 0.2008 +22395TIP3 H121808 0.959 3.124 2.658 -1.3149 -0.6361 0.8116 +22395TIP3 H221809 0.844 3.196 2.725 -0.5670 1.4144 -0.0466 +22396TIP3 OH221810 9.206 9.454 18.936 -0.4546 0.8666 -0.1929 +22396TIP3 H121811 9.168 9.405 18.863 -0.1203 0.0013 0.2025 +22396TIP3 H221812 9.209 9.544 18.905 -2.1238 0.8469 -0.5345 +22397TIP3 OH221813 0.382 3.140 2.072 -0.2125 0.2413 -0.4595 +22397TIP3 H121814 0.451 3.200 2.043 1.1035 -1.1526 -0.3048 +22397TIP3 H221815 0.360 3.089 1.994 0.4330 -0.7365 -0.0171 +22398TIP3 OH221816 11.391 6.654 2.955 -0.1631 0.3112 0.6005 +22398TIP3 H121817 11.454 6.677 3.024 1.0715 0.2155 -0.4677 +22398TIP3 H221818 11.431 6.685 2.874 -0.7800 -1.1292 -0.2917 +22399TIP3 OH221819 1.843 8.409 20.716 -0.0323 -0.2300 -0.2970 +22399TIP3 H121820 1.908 8.468 20.679 -1.3602 1.8741 0.5299 +22399TIP3 H221821 1.843 8.428 20.810 -0.3041 -1.7834 0.0575 +22400TIP3 OH221822 10.911 8.707 20.018 -0.0979 0.0129 -0.2619 +22400TIP3 H121823 10.898 8.790 20.064 -1.2777 0.3379 -1.1295 +22400TIP3 H221824 10.846 8.707 19.949 0.0143 -1.5589 -0.4190 +22401TIP3 OH221825 0.442 2.223 3.093 0.4766 -0.3724 -0.0363 +22401TIP3 H121826 0.466 2.256 3.006 2.5068 0.4414 0.7623 +22401TIP3 H221827 0.526 2.210 3.137 -0.4739 -1.7153 1.4882 +22402TIP3 OH221828 0.632 8.688 0.524 -0.2739 0.0316 0.2017 +22402TIP3 H121829 0.652 8.694 0.431 -1.6867 0.9844 -0.0593 +22402TIP3 H221830 0.673 8.606 0.552 -1.1455 -1.0759 -1.6000 +22403TIP3 OH221831 3.457 7.371 2.928 0.0459 -0.6494 0.7939 +22403TIP3 H121832 3.396 7.347 2.858 0.1578 -1.0427 0.8316 +22403TIP3 H221833 3.541 7.383 2.883 -0.2181 0.7520 0.5977 +22404TIP3 OH221834 10.772 6.985 2.525 0.1085 -0.0162 -0.0298 +22404TIP3 H121835 10.680 6.973 2.503 -0.0750 -1.3762 1.2973 +22404TIP3 H221836 10.817 6.990 2.441 -0.9324 -1.6368 -0.7343 +22405TIP3 OH221837 5.297 0.408 19.523 0.1182 0.2016 0.3344 +22405TIP3 H121838 5.291 0.335 19.461 -2.2754 1.4723 -1.0784 +22405TIP3 H221839 5.262 0.372 19.605 -2.7844 0.0993 -0.8115 +22406TIP3 OH221840 10.046 1.551 3.805 0.2264 0.7434 0.7080 +22406TIP3 H121841 10.010 1.506 3.882 -1.7804 -1.1313 -1.1796 +22406TIP3 H221842 10.101 1.485 3.763 -1.0034 0.7424 -0.9615 +22407TIP3 OH221843 2.844 8.926 20.566 0.7728 -0.8403 -0.1268 +22407TIP3 H121844 2.813 8.889 20.649 -1.5918 -1.1300 -1.0711 +22407TIP3 H221845 2.879 9.012 20.591 0.5784 -1.1352 1.2548 +22408TIP3 OH221846 6.901 8.750 20.464 -0.1775 -0.6838 -0.2500 +22408TIP3 H121847 6.906 8.723 20.372 0.1142 1.6010 -0.9574 +22408TIP3 H221848 6.812 8.729 20.490 -0.3452 -1.1164 -1.1369 +22409TIP3 OH221849 3.360 2.891 22.391 0.6652 -0.3723 0.1805 +22409TIP3 H121850 3.405 2.961 22.343 0.7351 -0.8448 -0.4454 +22409TIP3 H221851 3.371 2.813 22.337 -0.9506 -0.4919 -0.0351 +22410TIP3 OH221852 10.262 9.611 2.286 0.1586 0.4570 0.4255 +22410TIP3 H121853 10.222 9.541 2.235 -0.9543 1.4233 -0.0755 +22410TIP3 H221854 10.307 9.567 2.358 -0.1170 -0.7843 -0.1483 +22411TIP3 OH221855 6.620 7.594 1.255 -0.1948 0.0361 -0.6402 +22411TIP3 H121856 6.668 7.648 1.319 -1.2613 0.2859 -0.0338 +22411TIP3 H221857 6.595 7.516 1.305 0.7133 -0.7261 -1.3206 +22412TIP3 OH221858 8.873 0.060 21.655 0.2348 0.2361 0.5756 +22412TIP3 H121859 8.863 -0.034 21.639 0.9063 -0.1381 2.1139 +22412TIP3 H221860 8.965 0.078 21.638 0.2454 0.4758 0.8627 +22413TIP3 OH221861 11.372 7.020 21.353 -0.2431 0.0378 -0.1651 +22413TIP3 H121862 11.276 7.023 21.345 -0.1127 1.3509 -1.6663 +22413TIP3 H221863 11.387 6.991 21.443 -2.0734 1.5557 0.7088 +22414TIP3 OH221864 5.175 2.493 3.122 -0.0982 -0.2720 0.7787 +22414TIP3 H121865 5.247 2.432 3.110 1.6826 2.0575 -1.3492 +22414TIP3 H221866 5.176 2.515 3.215 0.1981 -2.2207 1.2725 +22415TIP3 OH221867 10.362 9.287 22.518 -0.2642 0.3254 0.1229 +22415TIP3 H121868 10.348 9.381 22.516 -0.5245 0.2762 -0.5417 +22415TIP3 H221869 10.276 9.249 22.503 -0.5907 -0.0698 2.5551 +22416TIP3 OH221870 0.478 10.718 19.373 0.4936 0.1375 0.0899 +22416TIP3 H121871 0.397 10.667 19.377 1.5281 -1.5295 2.2441 +22416TIP3 H221872 0.484 10.748 19.283 -2.8697 0.9673 0.0421 +22417TIP3 OH221873 3.916 0.387 21.847 -0.3445 -0.2402 0.1346 +22417TIP3 H121874 3.960 0.393 21.932 -0.9959 -0.5160 0.5007 +22417TIP3 H221875 3.981 0.416 21.784 0.8135 -1.8484 0.5212 +22418TIP3 OH221876 2.424 2.068 3.689 0.1188 0.4685 -0.2077 +22418TIP3 H121877 2.392 2.152 3.722 -0.4965 -0.2462 1.0228 +22418TIP3 H221878 2.386 2.061 3.601 -1.5928 0.5044 0.4942 +22419TIP3 OH221879 6.876 11.055 19.278 -0.3972 -0.6582 -0.2770 +22419TIP3 H121880 6.908 11.027 19.364 -1.1501 0.0037 0.2342 +22419TIP3 H221881 6.837 11.141 19.294 -0.3209 -0.4141 -1.3342 +22420TIP3 OH221882 0.466 5.950 21.981 -0.2932 0.0842 -0.0163 +22420TIP3 H121883 0.394 6.003 22.016 -1.3856 -0.3832 -1.4391 +22420TIP3 H221884 0.488 5.992 21.898 -0.9697 -1.4386 -1.0240 +22421TIP3 OH221885 6.946 11.498 2.444 0.1474 0.4691 0.1805 +22421TIP3 H121886 6.889 11.487 2.368 -0.5067 -0.0795 0.7359 +22421TIP3 H221887 6.953 11.411 2.482 1.8089 0.4217 -0.1717 +22422TIP3 OH221888 4.767 8.724 1.716 0.2246 -0.1821 0.4549 +22422TIP3 H121889 4.811 8.699 1.634 -0.5323 0.0034 -0.0144 +22422TIP3 H221890 4.686 8.672 1.716 -1.6623 2.5428 -0.7879 +22423TIP3 OH221891 3.041 1.633 20.241 -0.0525 0.9182 0.4721 +22423TIP3 H121892 3.103 1.662 20.309 -0.4161 0.6958 0.9046 +22423TIP3 H221893 3.014 1.545 20.270 -0.7011 1.0867 0.3807 +22424TIP3 OH221894 6.713 6.610 0.026 0.4247 0.3384 0.0237 +22424TIP3 H121895 6.666 6.548 0.082 -0.3916 -1.3532 -2.3694 +22424TIP3 H221896 6.761 6.555 -0.036 -0.3920 2.0561 -2.2838 +22425TIP3 OH221897 2.367 4.459 1.194 -0.0643 -0.6390 0.4198 +22425TIP3 H121898 2.299 4.496 1.138 -1.4013 0.5995 2.7200 +22425TIP3 H221899 2.331 4.375 1.223 0.5863 -1.2371 -0.4677 +22426TIP3 OH221900 10.209 9.669 1.537 0.4766 -0.2797 0.6617 +22426TIP3 H121901 10.183 9.712 1.618 1.1918 0.6316 0.4197 +22426TIP3 H221902 10.291 9.624 1.557 0.3363 -0.5682 0.6015 +22427TIP3 OH221903 5.702 7.421 1.372 -0.1294 0.2309 0.1485 +22427TIP3 H121904 5.664 7.371 1.443 0.8123 -0.4797 0.1704 +22427TIP3 H221905 5.750 7.492 1.416 0.6305 -0.3315 0.2528 +22428TIP3 OH221906 10.438 10.588 20.525 0.1511 -0.4689 0.2452 +22428TIP3 H121907 10.496 10.589 20.449 -1.0468 -0.1211 -0.6977 +22428TIP3 H221908 10.442 10.678 20.559 0.2559 -0.4801 0.2650 +22429TIP3 OH221909 3.609 5.664 2.680 0.6561 -0.5076 -0.3121 +22429TIP3 H121910 3.686 5.708 2.645 0.8687 -1.4159 -1.0104 +22429TIP3 H221911 3.537 5.695 2.626 0.3666 0.9686 0.8485 +22430TIP3 OH221912 3.473 5.623 22.111 -0.0299 -0.4485 -0.3120 +22430TIP3 H121913 3.496 5.530 22.104 -1.0282 -0.7025 -0.3099 +22430TIP3 H221914 3.399 5.625 22.172 0.8849 0.5062 0.8298 +22431TIP3 OH221915 6.140 0.062 20.047 0.5866 -0.3019 0.0896 +22431TIP3 H121916 6.158 -0.007 20.111 -0.9841 -1.1928 -0.3726 +22431TIP3 H221917 6.143 0.143 20.098 1.0446 -0.8373 0.9349 +22432TIP3 OH221918 6.261 7.721 20.349 -0.2047 0.0303 0.0364 +22432TIP3 H121919 6.292 7.769 20.426 -1.7616 1.4471 -0.1544 +22432TIP3 H221920 6.329 7.657 20.331 0.1028 -0.5084 2.7457 +22433TIP3 OH221921 7.054 0.385 2.765 0.5241 -0.0988 -0.2407 +22433TIP3 H121922 7.032 0.379 2.858 0.2305 0.4038 -0.2750 +22433TIP3 H221923 7.149 0.376 2.762 0.5230 -0.2443 0.0934 +22434TIP3 OH221924 6.751 9.207 20.586 0.5128 0.1130 -0.1029 +22434TIP3 H121925 6.807 9.229 20.660 -0.1801 0.2570 0.3858 +22434TIP3 H221926 6.717 9.120 20.606 -0.0004 0.3232 -0.0530 +22435TIP3 OH221927 7.698 8.717 2.727 0.0229 -0.1857 0.2125 +22435TIP3 H121928 7.646 8.766 2.664 -0.8904 -0.2748 0.8762 +22435TIP3 H221929 7.729 8.640 2.679 0.0948 0.2070 -0.3679 +22436TIP3 OH221930 8.258 3.093 0.089 0.5311 0.3963 -0.4378 +22436TIP3 H121931 8.283 3.010 0.129 1.9944 1.7426 1.6773 +22436TIP3 H221932 8.341 3.130 0.056 0.7605 2.7941 2.4012 +22437TIP3 OH221933 9.315 9.464 0.009 0.1278 0.0089 -0.2824 +22437TIP3 H121934 9.261 9.488 0.084 0.1172 -0.0713 -0.2649 +22437TIP3 H221935 9.265 9.396 -0.036 0.0258 0.2215 -0.4919 +22438TIP3 OH221936 0.996 1.146 22.247 -0.3372 -0.3913 0.2479 +22438TIP3 H121937 1.070 1.197 22.278 -0.9779 0.3105 0.6349 +22438TIP3 H221938 0.943 1.207 22.196 -1.9956 -0.1695 2.0957 +22439TIP3 OH221939 0.356 2.105 0.428 -0.1393 -0.1248 0.0264 +22439TIP3 H121940 0.447 2.087 0.451 -0.0263 0.0776 -0.2606 +22439TIP3 H221941 0.355 2.197 0.402 -0.1288 -0.4934 -1.3912 +22440TIP3 OH221942 0.104 0.937 3.062 -0.1035 0.2366 0.5094 +22440TIP3 H121943 0.086 0.944 2.968 -1.6980 -0.9283 0.6847 +22440TIP3 H221944 0.179 0.994 3.076 -1.0762 2.0430 -1.1225 +22441TIP3 OH221945 1.126 9.740 21.447 -0.3446 -0.4588 0.2153 +22441TIP3 H121946 1.071 9.662 21.461 -0.4597 -0.2160 1.2271 +22441TIP3 H221947 1.071 9.813 21.473 -0.1366 -0.0596 -0.4632 +22442TIP3 OH221948 4.837 9.025 0.156 0.1626 0.1796 0.1257 +22442TIP3 H121949 4.865 9.042 0.066 -0.0267 -0.3337 -0.0330 +22442TIP3 H221950 4.905 8.967 0.192 0.2831 0.4525 0.3417 +22443TIP3 OH221951 8.991 2.146 1.781 -1.3242 -0.2904 0.3091 +22443TIP3 H121952 8.921 2.211 1.782 -3.1882 -2.1912 0.3094 +22443TIP3 H221953 8.974 2.090 1.857 1.0446 -0.0211 1.1173 +22444TIP3 OH221954 4.041 3.431 2.543 -0.3420 0.2696 0.1886 +22444TIP3 H121955 4.107 3.388 2.598 0.2652 -2.3060 -2.3689 +22444TIP3 H221956 3.957 3.404 2.580 0.0485 -1.9682 -0.4376 +22445TIP3 OH221957 2.615 5.656 21.546 0.4986 -0.1194 -0.1196 +22445TIP3 H121958 2.562 5.591 21.592 -0.1427 -0.9066 -1.9017 +22445TIP3 H221959 2.557 5.692 21.479 1.7545 0.1173 -1.1225 +22446TIP3 OH221960 11.137 4.364 20.323 0.2678 0.0599 -0.1856 +22446TIP3 H121961 11.175 4.381 20.236 -2.5019 1.6272 -1.2175 +22446TIP3 H221962 11.057 4.315 20.305 1.3876 -2.8204 1.8743 +22447TIP3 OH221963 1.449 9.328 2.137 -0.1255 0.3735 0.3139 +22447TIP3 H121964 1.492 9.384 2.072 -0.8817 1.3472 0.6298 +22447TIP3 H221965 1.485 9.240 2.120 0.3714 0.7701 -0.8166 +22448TIP3 OH221966 7.082 6.227 20.149 -0.5616 0.6949 -0.3691 +22448TIP3 H121967 7.103 6.319 20.168 0.2550 0.2237 1.2281 +22448TIP3 H221968 6.996 6.230 20.107 -0.9543 2.1248 0.4612 +22449TIP3 OH221969 1.968 2.029 19.207 -0.2617 0.4977 0.4004 +22449TIP3 H121970 1.879 2.008 19.237 -0.2454 0.1416 0.2078 +22449TIP3 H221971 2.025 1.981 19.267 -0.2348 -0.5080 -0.3935 +22450TIP3 OH221972 11.477 9.803 19.449 0.0389 0.1017 0.0238 +22450TIP3 H121973 11.390 9.766 19.435 0.4273 -0.7663 -0.1775 +22450TIP3 H221974 11.493 9.790 19.543 0.1456 -0.1990 -0.0325 +22451TIP3 OH221975 8.760 3.002 1.953 -0.8268 -0.0508 -0.2761 +22451TIP3 H121976 8.778 2.989 2.046 -1.2706 1.4830 0.0472 +22451TIP3 H221977 8.797 2.924 1.911 -1.3456 -1.1918 1.2488 +22452TIP3 OH221978 8.950 8.643 1.061 0.1904 0.5114 0.0650 +22452TIP3 H121979 8.961 8.554 1.095 0.1282 -0.2738 -1.8497 +22452TIP3 H221980 9.022 8.693 1.099 0.2757 -0.3735 1.1026 +22453TIP3 OH221981 0.064 3.287 1.881 -0.3477 -0.1295 0.2684 +22453TIP3 H121982 0.018 3.370 1.866 -0.2366 -0.2705 -0.9513 +22453TIP3 H221983 0.130 3.307 1.947 -0.4818 0.6906 0.1602 +22454TIP3 OH221984 2.282 10.439 1.458 -0.5599 0.0529 -0.5072 +22454TIP3 H121985 2.218 10.429 1.387 0.9112 -2.1546 -1.6458 +22454TIP3 H221986 2.262 10.368 1.519 -0.6943 0.8506 0.3982 +22455TIP3 OH221987 9.998 8.078 3.248 0.1358 -0.3092 0.2017 +22455TIP3 H121988 9.958 8.048 3.330 0.1847 0.6016 0.5674 +22455TIP3 H221989 10.088 8.044 3.252 0.1445 -0.2550 0.5310 +22456TIP3 OH221990 7.228 8.692 2.695 -1.0651 0.7835 -0.1117 +22456TIP3 H121991 7.174 8.769 2.715 -0.0208 1.6272 -0.5003 +22456TIP3 H221992 7.166 8.619 2.698 -1.9097 1.5091 1.1622 +22457TIP3 OH221993 4.215 8.751 19.435 0.6930 -0.2889 0.1137 +22457TIP3 H121994 4.261 8.834 19.444 0.1781 -0.1909 2.4646 +22457TIP3 H221995 4.281 8.690 19.403 1.1253 0.9415 -1.4338 +22458TIP3 OH221996 6.805 10.622 1.501 0.3679 -0.2734 0.0039 +22458TIP3 H121997 6.829 10.570 1.424 -0.2922 2.1259 -1.9310 +22458TIP3 H221998 6.845 10.708 1.486 2.2048 -0.3111 3.5141 +22459TIP3 OH221999 5.313 3.481 20.861 -0.0674 -0.0466 0.2846 +22459TIP3 H122000 5.301 3.418 20.789 -0.3551 -0.2102 0.4737 +22459TIP3 H222001 5.230 3.478 20.909 -0.2432 0.8046 0.0420 +22460TIP3 OH222002 5.997 1.232 2.422 -0.1575 -0.2085 0.3472 +22460TIP3 H122003 5.990 1.137 2.416 1.1752 -0.3006 -0.0910 +22460TIP3 H222004 5.928 1.258 2.483 -0.2964 -1.4836 0.7512 +22461TIP3 OH222005 6.188 10.333 0.634 0.0040 0.1226 0.1124 +22461TIP3 H122006 6.194 10.422 0.599 1.5665 -0.3749 -0.9697 +22461TIP3 H222007 6.183 10.277 0.557 -1.1430 -0.7432 0.7811 +22462TIP3 OH222008 8.619 11.297 20.535 -0.2661 0.3583 -0.0997 +22462TIP3 H122009 8.580 11.220 20.578 1.2855 0.1177 0.9477 +22462TIP3 H222010 8.710 11.296 20.563 -0.3872 3.0477 0.5956 +22463TIP3 OH222011 6.775 6.416 19.233 -0.6671 0.5595 0.1676 +22463TIP3 H122012 6.716 6.369 19.174 -0.8810 0.7896 0.1935 +22463TIP3 H222013 6.836 6.350 19.264 -0.7516 0.3718 -0.0661 +22464TIP3 OH222014 0.435 0.541 2.779 -0.2285 -0.3023 -0.3664 +22464TIP3 H122015 0.477 0.618 2.817 0.7468 -0.2093 -1.5699 +22464TIP3 H222016 0.478 0.530 2.694 -1.2214 -1.4430 -0.7438 +22465TIP3 OH222017 6.175 10.793 0.103 0.4008 0.4280 0.3252 +22465TIP3 H122018 6.217 10.754 0.179 0.0848 -0.4612 0.0576 +22465TIP3 H222019 6.169 10.722 0.039 -1.9357 0.3466 0.5182 +22466TIP3 OH222020 9.916 1.513 2.950 0.3914 -0.6182 -0.1397 +22466TIP3 H122021 9.874 1.470 3.024 0.2646 -3.3962 -1.7010 +22466TIP3 H222022 9.844 1.555 2.903 0.2111 -0.4301 0.2990 +22467TIP3 OH222023 10.066 8.181 1.163 0.3800 -0.7008 0.2280 +22467TIP3 H122024 10.121 8.256 1.188 0.4882 -0.5948 -0.3217 +22467TIP3 H222025 9.981 8.219 1.144 0.2662 -0.7963 0.5347 +22468TIP3 OH222026 8.863 10.986 1.266 0.1210 0.3451 0.2033 +22468TIP3 H122027 8.954 10.976 1.294 -0.2909 0.9425 1.9256 +22468TIP3 H222028 8.814 10.930 1.326 -0.9183 2.4536 1.4505 +22469TIP3 OH222029 1.700 1.956 19.261 -0.1495 -0.4228 -0.0880 +22469TIP3 H122030 1.705 1.904 19.181 -2.1269 0.1847 -0.6550 +22469TIP3 H222031 1.616 1.932 19.300 -1.2128 2.3704 -0.4468 +22470TIP3 OH222032 3.873 7.227 21.022 0.4418 0.7746 -0.1533 +22470TIP3 H122033 3.936 7.300 21.019 0.3757 0.8084 -0.7934 +22470TIP3 H222034 3.796 7.264 21.064 0.1602 1.2713 -1.0950 +22471TIP3 OH222035 0.389 4.226 1.701 0.4189 0.7600 0.2429 +22471TIP3 H122036 0.301 4.262 1.691 -0.7040 -0.9060 3.0398 +22471TIP3 H222037 0.378 4.132 1.692 1.8705 0.4855 0.9269 +22472TIP3 OH222038 9.572 7.399 3.117 0.1489 -0.4387 -0.4868 +22472TIP3 H122039 9.499 7.340 3.136 -0.8256 0.7214 -0.4685 +22472TIP3 H222040 9.549 7.440 3.033 1.6857 -1.3727 -1.4320 +22473TIP3 OH222041 10.790 7.316 3.111 0.3031 0.5198 0.6295 +22473TIP3 H122042 10.729 7.387 3.130 -0.5386 -0.1696 0.5410 +22473TIP3 H222043 10.831 7.342 3.029 -0.0586 0.8646 0.5521 +22474TIP3 OH222044 9.184 2.484 22.373 0.6402 -0.0341 -0.3421 +22474TIP3 H122045 9.273 2.497 22.404 1.1674 0.2957 -1.9180 +22474TIP3 H222046 9.143 2.430 22.441 1.8719 0.2120 0.6425 +22475TIP3 OH222047 6.741 7.838 0.782 -0.3488 -0.3098 -0.1379 +22475TIP3 H122048 6.760 7.756 0.737 0.1817 -0.3876 0.2084 +22475TIP3 H222049 6.824 7.861 0.825 0.0992 1.3535 -1.7242 +22476TIP3 OH222050 7.363 8.146 0.472 -0.0503 -0.4952 -0.1433 +22476TIP3 H122051 7.404 8.065 0.503 -0.6817 -0.9363 -0.4320 +22476TIP3 H222052 7.270 8.136 0.494 -0.1357 0.1464 -0.1927 +22477TIP3 OH222053 2.973 5.605 2.256 0.4585 0.0811 0.0278 +22477TIP3 H122054 2.999 5.627 2.346 0.4835 0.8098 -0.1532 +22477TIP3 H222055 2.940 5.515 2.262 0.2261 0.2124 0.8091 +22478TIP3 OH222056 4.288 3.376 20.011 0.4713 -0.4024 0.6190 +22478TIP3 H122057 4.236 3.304 19.975 1.2346 -0.7059 0.0932 +22478TIP3 H222058 4.270 3.450 19.953 0.4083 -0.4315 0.6016 +22479TIP3 OH222059 5.693 2.867 0.897 -0.0149 0.4058 -0.5573 +22479TIP3 H122060 5.745 2.941 0.930 -0.9169 1.0856 -0.6257 +22479TIP3 H222061 5.751 2.791 0.907 0.0234 0.6769 1.9596 +22480TIP3 OH222062 4.402 10.874 21.600 -0.5347 -0.5485 -0.4513 +22480TIP3 H122063 4.355 10.890 21.682 -1.2550 -0.8546 -0.7986 +22480TIP3 H222064 4.490 10.907 21.616 -0.9088 0.1884 0.1632 +22481TIP3 OH222065 6.257 5.003 2.641 0.2518 0.0776 0.2077 +22481TIP3 H122066 6.280 4.960 2.558 1.2561 0.3392 0.3370 +22481TIP3 H222067 6.282 5.095 2.627 1.8292 -0.1425 1.2958 +22482TIP3 OH222068 6.860 11.233 20.422 -0.0789 -0.1629 0.0662 +22482TIP3 H122069 6.954 11.232 20.402 -0.2080 0.0848 -0.5673 +22482TIP3 H222070 6.840 11.144 20.448 0.1862 -0.3924 -0.5014 +22483TIP3 OH222071 1.082 8.663 21.148 -0.4799 -0.2831 -0.1589 +22483TIP3 H122072 1.040 8.620 21.222 -1.8066 -0.7320 -1.1366 +22483TIP3 H222073 1.129 8.592 21.103 1.3783 0.2109 0.9170 +22484TIP3 OH222074 7.879 4.349 2.887 0.0701 0.1390 0.1389 +22484TIP3 H122075 7.787 4.359 2.862 -0.0044 -1.3437 -0.2742 +22484TIP3 H222076 7.924 4.329 2.805 0.4602 -0.8906 0.5837 +22485TIP3 OH222077 6.116 8.768 1.096 0.5690 0.1617 -0.0794 +22485TIP3 H122078 6.148 8.851 1.061 -0.1604 0.2706 -0.4963 +22485TIP3 H222079 6.195 8.715 1.107 1.3437 1.5985 2.1368 +22486TIP3 OH222080 10.290 3.951 2.400 0.1547 -0.8406 0.6327 +22486TIP3 H122081 10.269 3.969 2.308 -1.4731 -0.7370 0.9969 +22486TIP3 H222082 10.267 4.032 2.446 0.5111 -1.0575 1.1963 +22487TIP3 OH222083 5.585 3.248 21.682 -0.5100 -0.1975 0.4894 +22487TIP3 H122084 5.608 3.341 21.676 0.3720 -0.4938 -1.8868 +22487TIP3 H222085 5.489 3.248 21.690 -0.7514 0.9692 -1.4841 +22488TIP3 OH222086 8.764 7.815 2.058 -0.4418 0.1784 -1.1456 +22488TIP3 H122087 8.725 7.836 2.143 -0.7246 -1.7351 -0.7563 +22488TIP3 H222088 8.727 7.880 1.998 1.4280 2.9726 0.5222 +22489TIP3 OH222089 0.352 7.847 0.528 -0.0836 0.3851 -0.0397 +22489TIP3 H122090 0.278 7.839 0.467 -0.3028 0.3685 0.2261 +22489TIP3 H222091 0.399 7.925 0.498 0.4426 -0.2444 -0.8997 +22490TIP3 OH222092 11.504 0.756 20.134 0.4273 0.2492 0.0312 +22490TIP3 H122093 11.586 0.706 20.134 0.5204 0.3620 -1.2112 +22490TIP3 H222094 11.440 0.698 20.175 1.1101 0.1349 0.9499 +22491TIP3 OH222095 9.874 1.918 22.464 -0.4382 -0.2549 -0.1079 +22491TIP3 H122096 9.854 1.837 22.511 -0.0135 0.2301 0.9543 +22491TIP3 H222097 9.826 1.911 22.382 -1.8267 -0.8188 0.7073 +22492TIP3 OH222098 7.380 4.762 1.601 -0.8184 0.4546 -0.0041 +22492TIP3 H122099 7.456 4.818 1.618 -0.9972 0.5593 0.4605 +22492TIP3 H222100 7.363 4.772 1.508 -1.7756 2.3499 0.3201 +22493TIP3 OH222101 2.109 2.708 2.563 0.2861 -0.6701 -0.4928 +22493TIP3 H122102 2.086 2.640 2.500 -0.7490 -1.7335 0.9493 +22493TIP3 H222103 2.198 2.734 2.540 1.2520 -3.4820 -0.3169 +22494TIP3 OH222104 8.669 3.044 0.557 -0.2937 -0.2554 -0.3833 +22494TIP3 H122105 8.747 3.049 0.612 1.4345 -2.1880 -2.4416 +22494TIP3 H222106 8.626 3.129 0.568 0.1569 -0.3360 3.4605 +22495TIP3 OH222107 10.131 9.711 21.048 -0.4114 -0.6488 0.1244 +22495TIP3 H122108 10.218 9.728 21.012 -0.5207 -0.1915 0.0669 +22495TIP3 H222109 10.115 9.619 21.031 0.3957 -0.9329 0.8288 +22496TIP3 OH222110 1.416 5.359 21.877 0.0252 0.3644 0.1052 +22496TIP3 H122111 1.465 5.286 21.838 1.3117 -0.0748 2.3102 +22496TIP3 H222112 1.337 5.367 21.824 -0.5956 -3.2144 0.2331 +22497TIP3 OH222113 0.361 0.382 1.561 0.8726 0.3851 -1.3025 +22497TIP3 H122114 0.349 0.377 1.656 -0.2649 -1.5049 -1.4802 +22497TIP3 H222115 0.379 0.474 1.543 -1.2767 1.2407 0.4988 +22498TIP3 OH222116 7.800 8.069 1.365 0.5143 0.6481 -0.0441 +22498TIP3 H122117 7.874 8.020 1.329 0.6841 -0.8529 2.1346 +22498TIP3 H222118 7.726 8.009 1.356 -0.2345 1.7041 -1.1863 +22499TIP3 OH222119 1.649 3.150 0.269 -0.3114 0.5405 -0.3284 +22499TIP3 H122120 1.744 3.147 0.255 0.0135 2.5388 1.0151 +22499TIP3 H222121 1.632 3.081 0.332 0.9710 2.5834 2.4790 +22500TIP3 OH222122 8.806 10.606 0.633 -0.2008 0.7052 0.1818 +22500TIP3 H122123 8.786 10.563 0.716 -0.6973 0.6757 0.0511 +22500TIP3 H222124 8.849 10.538 0.581 1.4606 1.1386 0.9318 +22501TIP3 OH222125 10.625 9.066 21.874 -0.3139 -0.3800 -0.5738 +22501TIP3 H122126 10.666 9.148 21.848 -0.1081 0.4042 1.9910 +22501TIP3 H222127 10.698 9.008 21.895 -0.4862 -0.7493 -0.9606 +22502TIP3 OH222128 2.428 2.912 1.312 0.1429 -0.7553 -0.2076 +22502TIP3 H122129 2.402 2.996 1.274 0.9052 0.1454 1.1935 +22502TIP3 H222130 2.348 2.880 1.354 0.0356 -0.3867 -0.1250 +22503TIP3 OH222131 6.292 1.099 2.089 0.3078 0.1983 0.1670 +22503TIP3 H122132 6.240 1.019 2.082 0.5536 0.1285 -1.2187 +22503TIP3 H222133 6.234 1.163 2.131 -0.8429 0.0486 -1.1200 +22504TIP3 OH222134 0.002 8.918 2.806 0.2605 0.2838 0.3772 +22504TIP3 H122135 0.054 8.841 2.831 1.0962 1.0803 1.1790 +22504TIP3 H222136 0.066 8.977 2.765 -0.7215 -0.2032 -2.0395 +22505TIP3 OH222137 1.674 7.720 2.768 0.3215 -0.1515 0.5975 +22505TIP3 H122138 1.602 7.767 2.811 -0.1982 -0.7816 0.4407 +22505TIP3 H222139 1.734 7.789 2.740 0.2664 0.3213 1.5945 +22506TIP3 OH222140 0.658 3.429 1.696 -0.4433 -0.5996 -0.0451 +22506TIP3 H122141 0.712 3.421 1.775 -0.3433 -0.9424 -0.1470 +22506TIP3 H222142 0.716 3.402 1.625 -0.8248 -1.1900 -0.1304 +22507TIP3 OH222143 2.150 5.666 20.774 -0.5768 0.1543 -0.2674 +22507TIP3 H122144 2.060 5.698 20.780 -0.6319 -0.0717 0.2002 +22507TIP3 H222145 2.204 5.740 20.802 -0.6826 -0.0343 0.4669 +22508TIP3 OH222146 0.271 8.208 19.744 0.0818 0.3515 0.4248 +22508TIP3 H122147 0.180 8.186 19.726 -0.0823 2.0048 -0.9411 +22508TIP3 H222148 0.267 8.288 19.797 0.7383 0.8735 -0.2945 +22509TIP3 OH222149 5.523 2.293 1.287 -0.1479 -0.1509 0.2518 +22509TIP3 H122150 5.537 2.326 1.376 0.0384 -0.6089 0.3936 +22509TIP3 H222151 5.604 2.248 1.264 -0.8082 -1.5464 0.5225 +22510TIP3 OH222152 5.642 5.860 21.030 0.2463 0.0540 -0.0905 +22510TIP3 H122153 5.581 5.885 21.100 1.3446 -1.2548 1.4039 +22510TIP3 H222154 5.727 5.891 21.060 0.4841 1.1983 -1.8033 +22511TIP3 OH222155 6.076 5.537 2.286 0.4118 0.1444 0.3293 +22511TIP3 H122156 6.076 5.569 2.376 2.2232 -0.3259 0.5393 +22511TIP3 H222157 5.984 5.532 2.262 -0.1740 -0.9183 2.5809 +22512TIP3 OH222158 0.615 1.436 22.390 -0.1938 0.9828 -0.8312 +22512TIP3 H122159 0.618 1.513 22.446 -2.9521 0.5226 0.0982 +22512TIP3 H222160 0.585 1.365 22.447 -0.2442 -0.2003 -2.2566 +22513TIP3 OH222161 9.647 5.920 1.037 0.0672 0.7269 0.2399 +22513TIP3 H122162 9.733 5.932 1.077 0.6364 1.8728 -1.1965 +22513TIP3 H222163 9.590 5.981 1.084 0.5616 1.5494 -0.2014 +22514TIP3 OH222164 1.451 3.344 21.410 -0.3371 -0.3085 0.1230 +22514TIP3 H122165 1.419 3.256 21.429 -1.2155 -0.1253 -0.4445 +22514TIP3 H222166 1.542 3.344 21.440 -0.1557 -1.5710 -0.3740 +22515TIP3 OH222167 0.152 10.958 0.525 -0.1531 -0.8032 -0.1698 +22515TIP3 H122168 0.233 10.912 0.503 -0.4724 -1.0895 -0.7622 +22515TIP3 H222169 0.084 10.890 0.525 -0.8800 -0.1597 -2.4529 +22516TIP3 OH222170 10.073 9.927 19.660 -0.4341 0.0567 0.0905 +22516TIP3 H122171 10.138 9.935 19.730 1.2227 0.1494 -1.3722 +22516TIP3 H222172 10.104 9.989 19.593 1.4742 -4.0123 -3.2218 +22517TIP3 OH222173 3.546 11.135 0.110 0.2118 0.1415 0.0130 +22517TIP3 H122174 3.571 11.226 0.091 -0.6679 0.1361 -1.3565 +22517TIP3 H222175 3.465 11.143 0.161 -0.1792 0.1562 -0.5866 +22518TIP3 OH222176 9.803 2.374 2.249 -0.1449 -0.2314 0.2046 +22518TIP3 H122177 9.753 2.318 2.190 -0.5682 -0.9538 1.2274 +22518TIP3 H222178 9.893 2.368 2.217 -0.2924 -0.9885 -0.0813 +22519TIP3 OH222179 6.079 6.178 3.415 0.1596 -0.2288 -0.6274 +22519TIP3 H122180 6.054 6.087 3.401 -0.6461 -0.7843 3.2549 +22519TIP3 H222181 6.135 6.176 3.492 0.3157 2.5350 -0.5717 +22520TIP3 OH222182 6.275 2.612 19.412 -0.1676 -0.1761 0.0019 +22520TIP3 H122183 6.288 2.624 19.506 -1.7440 0.6886 0.1359 +22520TIP3 H222184 6.290 2.698 19.374 1.4664 -0.7274 -0.6999 +22521TIP3 OH222185 2.162 5.630 21.121 -0.8557 0.2015 0.0797 +22521TIP3 H122186 2.210 5.622 21.039 1.9684 0.0215 1.6099 +22521TIP3 H222187 2.196 5.711 21.161 -1.0540 -0.4615 1.6883 +22522TIP3 OH222188 5.064 4.180 22.368 -0.1194 -0.2827 0.5185 +22522TIP3 H122189 5.091 4.153 22.280 0.6361 1.3748 0.1947 +22522TIP3 H222190 5.089 4.107 22.425 -1.4798 -1.7890 -0.7352 +22523TIP3 OH222191 2.765 10.564 20.681 -0.8458 -0.1753 -0.0573 +22523TIP3 H122192 2.815 10.557 20.762 2.8239 -0.1977 -2.0862 +22523TIP3 H222193 2.715 10.483 20.676 -1.8240 0.1689 2.4561 +22524TIP3 OH222194 0.287 2.820 1.966 0.0132 -0.2603 0.4759 +22524TIP3 H122195 0.198 2.855 1.962 0.1955 0.4495 1.8886 +22524TIP3 H222196 0.317 2.820 1.875 -0.5028 2.0316 0.2260 +22525TIP3 OH222197 3.829 9.349 1.105 0.0212 0.5865 0.2625 +22525TIP3 H122198 3.903 9.372 1.048 -0.3536 -0.7931 -0.8431 +22525TIP3 H222199 3.855 9.381 1.192 1.0877 1.7791 -0.4547 +22526TIP3 OH222200 11.273 11.173 0.727 0.6128 0.6566 0.1909 +22526TIP3 H122201 11.279 11.264 0.697 1.0871 0.0858 -1.6087 +22526TIP3 H222202 11.337 11.126 0.673 -2.1554 -1.3537 -1.6375 +22527TIP3 OH222203 5.730 11.146 0.047 0.0459 -0.0329 0.1878 +22527TIP3 H122204 5.667 11.112 0.111 0.0487 0.8874 0.7071 +22527TIP3 H222205 5.741 11.076 -0.017 -2.8410 0.4090 -0.9237 +22528TIP3 OH222206 7.341 7.637 0.150 0.2644 0.1082 0.4071 +22528TIP3 H122207 7.325 7.665 0.240 -3.1763 0.0266 -0.0611 +22528TIP3 H222208 7.266 7.581 0.128 0.9415 0.1867 -2.5536 +22529TIP3 OH222209 7.761 3.659 21.710 -0.5899 -0.0662 0.2361 +22529TIP3 H122210 7.699 3.585 21.709 -2.7853 1.5675 2.2337 +22529TIP3 H222211 7.787 3.666 21.802 0.5939 0.8624 -0.1504 +22530TIP3 OH222212 6.608 10.281 1.113 -1.1620 -0.2583 0.1297 +22530TIP3 H122213 6.600 10.220 1.039 -1.1614 -0.8203 0.5903 +22530TIP3 H222214 6.526 10.330 1.112 -1.0982 -0.1515 -0.3384 +22531TIP3 OH222215 8.842 5.428 21.887 -0.7829 -0.2004 -0.0954 +22531TIP3 H122216 8.889 5.468 21.960 -1.7455 0.3160 0.2557 +22531TIP3 H222217 8.864 5.335 21.893 -0.3771 -0.0735 0.4841 +22532TIP3 OH222218 4.249 1.186 1.990 -0.1550 -0.1857 0.0857 +22532TIP3 H122219 4.239 1.093 1.973 0.0593 -0.0957 -0.5699 +22532TIP3 H222220 4.210 1.200 2.076 -0.1820 -0.8786 0.1861 +22533TIP3 OH222221 7.052 9.441 21.682 -0.2863 0.1134 0.2666 +22533TIP3 H122222 7.004 9.384 21.623 0.5637 1.4012 -1.7725 +22533TIP3 H222223 7.017 9.421 21.769 -2.9420 -0.5114 -0.8596 +22534TIP3 OH222224 0.141 0.545 3.044 -0.2571 -0.1335 0.4708 +22534TIP3 H122225 0.101 0.580 2.964 -0.8081 1.4757 1.4059 +22534TIP3 H222226 0.169 0.456 3.020 0.3805 0.6037 -1.7500 +22535TIP3 OH222227 7.024 7.262 2.655 -0.5255 0.0124 0.6616 +22535TIP3 H122228 7.065 7.255 2.569 -0.8545 -1.7518 0.6145 +22535TIP3 H222229 7.075 7.204 2.711 -1.4944 -0.3604 1.1788 +22536TIP3 OH222230 0.226 10.468 1.443 -0.1149 -0.4922 -0.3891 +22536TIP3 H122231 0.305 10.466 1.497 -0.1080 -1.1587 -0.4200 +22536TIP3 H222232 0.254 10.510 1.362 -0.1945 0.7881 0.2140 +22537TIP3 OH222233 0.794 8.494 21.232 1.0179 -0.1600 0.3860 +22537TIP3 H122234 0.713 8.452 21.205 0.1180 1.3507 0.6208 +22537TIP3 H222235 0.855 8.422 21.245 0.1098 -1.2502 -1.0498 +22538TIP3 OH222236 11.308 8.104 2.844 -0.3960 0.4052 0.2236 +22538TIP3 H122237 11.368 8.030 2.853 0.2959 0.8684 -0.4232 +22538TIP3 H222238 11.292 8.133 2.934 0.0182 0.0081 0.4280 +22539TIP3 OH222239 11.484 8.407 2.651 0.4322 0.2712 -0.1328 +22539TIP3 H122240 11.552 8.445 2.706 -1.0002 1.5500 0.8301 +22539TIP3 H222241 11.433 8.482 2.621 -1.2689 -0.7308 0.1366 +22540TIP3 OH222242 11.326 4.356 0.748 -0.0007 -0.2428 -0.7280 +22540TIP3 H122243 11.285 4.381 0.831 -0.5451 0.4798 -1.1982 +22540TIP3 H222244 11.416 4.389 0.755 0.5096 -1.6941 0.2453 +22541TIP3 OH222245 9.795 10.011 3.973 -0.2053 0.0159 -0.5188 +22541TIP3 H122246 9.769 9.919 3.968 0.4734 -0.2092 -0.1095 +22541TIP3 H222247 9.891 10.009 3.975 -0.1616 0.7749 -1.1838 +22542TIP3 OH222248 5.850 1.575 1.860 -0.5465 0.0633 -0.3260 +22542TIP3 H122249 5.900 1.657 1.862 0.1820 -0.3296 -1.5138 +22542TIP3 H222250 5.769 1.598 1.814 0.5482 -0.3034 -2.5702 +22543TIP3 OH222251 10.558 8.372 2.203 0.3368 0.3741 -0.1745 +22543TIP3 H122252 10.634 8.373 2.145 2.5570 -0.2432 2.5139 +22543TIP3 H222253 10.528 8.462 2.205 1.3620 0.7476 -0.8533 +22544TIP3 OH222254 7.801 1.000 1.996 0.2612 -0.0051 0.0400 +22544TIP3 H122255 7.894 1.003 2.017 0.0677 -1.0859 1.2400 +22544TIP3 H222256 7.797 0.995 1.901 1.5633 -2.4102 0.0383 +22545TIP3 OH222257 1.395 8.469 20.920 -0.4137 0.0470 -0.3282 +22545TIP3 H122258 1.426 8.516 20.843 1.0192 -1.1737 -0.5453 +22545TIP3 H222259 1.315 8.515 20.946 0.8760 2.5956 -0.4999 +22546TIP3 OH222260 8.661 2.998 22.395 0.0057 -0.2283 0.3390 +22546TIP3 H122261 8.675 2.904 22.402 -2.5470 -0.7067 0.0033 +22546TIP3 H222262 8.702 3.022 22.312 -0.6397 -1.3638 -0.3288 +22547TIP3 OH222263 7.314 3.620 2.134 -0.4520 -0.3178 0.0196 +22547TIP3 H122264 7.356 3.689 2.082 -2.7097 0.0297 -1.4579 +22547TIP3 H222265 7.352 3.539 2.100 2.7885 0.0443 2.2683 +22548TIP3 OH222266 0.704 11.263 0.036 -0.1060 0.0603 0.4175 +22548TIP3 H122267 0.748 11.231 0.114 -0.6432 -2.9275 -0.3896 +22548TIP3 H222268 0.628 11.206 0.026 -3.3259 3.8576 0.7672 +22549TIP3 OH222269 6.785 9.892 19.240 0.1730 0.1615 0.2858 +22549TIP3 H122270 6.799 9.959 19.307 0.1775 0.1115 0.3356 +22549TIP3 H222271 6.812 9.934 19.158 1.8659 -0.3678 0.5511 +22550TIP3 OH222272 1.757 9.590 1.772 -0.6396 -0.7454 -0.1030 +22550TIP3 H122273 1.674 9.547 1.788 -1.6796 1.4344 0.8128 +22550TIP3 H222274 1.734 9.668 1.720 0.5059 0.8872 1.7018 +22551TIP3 OH222275 4.432 8.147 22.473 0.9153 0.2826 -0.3771 +22551TIP3 H122276 4.475 8.232 22.473 1.3331 0.2723 3.5735 +22551TIP3 H222277 4.346 8.163 22.512 0.6235 -0.9593 -0.4552 +22552TIP3 OH222278 11.061 5.064 4.261 -0.3433 -0.1016 0.1996 +22552TIP3 H122279 11.075 4.970 4.249 -3.1084 -0.5126 -0.3849 +22552TIP3 H222280 11.127 5.105 4.205 -0.6281 -1.7715 -1.4634 +22553TIP3 OH222281 2.815 4.811 0.436 0.6849 0.8180 -0.7473 +22553TIP3 H122282 2.781 4.798 0.348 0.4451 1.6722 -0.7934 +22553TIP3 H222283 2.739 4.804 0.494 0.9528 -0.4762 -0.5180 +22554TIP3 OH222284 5.485 6.774 19.662 0.3025 -0.1668 1.1126 +22554TIP3 H122285 5.563 6.725 19.688 0.1558 0.0198 1.9550 +22554TIP3 H222286 5.441 6.794 19.745 -0.4959 -0.0287 0.6679 +22555TIP3 OH222287 8.921 11.037 20.954 -0.7053 -0.2271 -0.5295 +22555TIP3 H122288 8.872 11.084 20.887 -0.3413 -1.9172 -2.0831 +22555TIP3 H222289 8.994 11.095 20.976 -0.1555 -0.1039 -2.5153 +22556TIP3 OH222290 2.864 2.983 22.502 -0.0367 0.2743 -0.2718 +22556TIP3 H122291 2.891 3.075 22.505 1.4303 -0.1427 0.3618 +22556TIP3 H222292 2.916 2.945 22.431 -0.8970 0.0046 -0.7632 +22557TIP3 OH222293 7.520 10.543 21.658 0.1459 -0.2749 0.4246 +22557TIP3 H122294 7.455 10.478 21.685 -2.2796 2.6587 2.3262 +22557TIP3 H222295 7.543 10.588 21.739 -0.2108 2.8125 -1.0468 +22558TIP3 OH222296 5.958 0.493 0.674 0.1532 0.4437 -0.2883 +22558TIP3 H122297 6.001 0.408 0.674 0.8072 0.7051 -2.5072 +22558TIP3 H222298 5.865 0.472 0.670 0.2756 -0.1572 -0.1676 +22559TIP3 OH222299 10.258 7.715 2.911 0.5775 -0.5800 -0.2394 +22559TIP3 H122300 10.169 7.735 2.885 1.0438 -0.2308 -1.6374 +22559TIP3 H222301 10.313 7.760 2.847 1.7740 -0.2358 0.9853 +22560TIP3 OH222302 8.870 0.298 1.590 0.4751 0.2764 -0.0633 +22560TIP3 H122303 8.928 0.329 1.520 1.0256 0.0381 0.2828 +22560TIP3 H222304 8.927 0.290 1.667 0.3103 -1.3579 -0.0776 +22561TIP3 OH222305 5.865 5.130 3.198 0.1537 -1.0993 0.4160 +22561TIP3 H122306 5.855 5.172 3.113 -1.0926 0.9689 1.4828 +22561TIP3 H222307 5.842 5.038 3.183 -2.5370 -0.2973 -1.0487 +22562TIP3 OH222308 4.324 0.272 3.004 0.0199 0.3092 0.3522 +22562TIP3 H122309 4.289 0.300 2.919 0.5641 1.9746 0.6432 +22562TIP3 H222310 4.308 0.345 3.062 -0.9275 -1.0568 1.8947 +22563TIP3 OH222311 0.055 5.355 0.871 -0.6505 0.3082 -0.3417 +22563TIP3 H122312 0.145 5.351 0.841 -0.4656 1.2153 0.0626 +22563TIP3 H222313 0.030 5.447 0.862 -1.5221 0.0792 -0.4119 +22564TIP3 OH222314 9.422 0.668 19.942 0.1771 -1.1812 -0.1042 +22564TIP3 H122315 9.492 0.647 19.880 0.6876 -0.2577 0.1459 +22564TIP3 H222316 9.467 0.690 20.023 -0.3200 0.3699 -0.2132 +22565TIP3 OH222317 4.030 6.960 22.059 -0.2959 0.6011 0.2908 +22565TIP3 H122318 3.961 6.964 22.124 -0.1641 0.4040 0.4420 +22565TIP3 H222319 4.032 7.048 22.021 -1.8781 0.1182 -1.0145 +22566TIP3 OH222320 5.200 10.130 1.643 0.5759 0.1765 -0.3708 +22566TIP3 H122321 5.200 10.219 1.676 -2.0604 -0.9023 3.1304 +22566TIP3 H222322 5.287 10.096 1.666 0.4158 0.8837 1.4387 +22567TIP3 OH222323 6.123 4.250 2.706 0.1907 0.5960 -0.0628 +22567TIP3 H122324 6.093 4.168 2.746 1.1650 0.7550 1.0410 +22567TIP3 H222325 6.208 4.267 2.747 0.1139 2.0360 -0.4508 +22568TIP3 OH222326 4.903 6.284 4.402 0.5520 0.2342 0.6646 +22568TIP3 H122327 4.869 6.370 4.380 0.6128 -0.3193 -1.8691 +22568TIP3 H222328 4.928 6.291 4.495 -0.4525 2.5685 0.8204 +22569TIP3 OH222329 1.801 5.658 21.066 -0.5859 -0.1464 0.6579 +22569TIP3 H122330 1.804 5.738 21.119 0.0038 -0.1129 0.5799 +22569TIP3 H222331 1.790 5.588 21.129 -3.2128 0.1135 0.6195 +22570TIP3 OH222332 3.301 1.956 0.934 -0.3272 -0.0529 0.0380 +22570TIP3 H122333 3.267 1.990 1.016 0.7739 2.0271 -0.2857 +22570TIP3 H222334 3.362 1.887 0.960 1.0170 1.4534 1.1320 +22571TIP3 OH222335 4.926 6.383 20.394 -0.0844 -1.2067 0.6472 +22571TIP3 H122336 4.845 6.384 20.445 -0.3423 -0.2910 0.2395 +22571TIP3 H222337 4.907 6.439 20.318 1.0563 -0.6720 0.7412 +22572TIP3 OH222338 5.804 9.084 22.506 0.6383 0.3383 -0.0046 +22572TIP3 H122339 5.766 9.014 22.452 1.5268 0.7600 -1.2101 +22572TIP3 H222340 5.810 9.159 22.448 0.7963 1.0920 0.9538 +22573TIP3 OH222341 3.760 5.569 2.903 0.4138 -0.1276 0.4750 +22573TIP3 H122342 3.692 5.577 2.837 -0.0892 -0.9313 0.8831 +22573TIP3 H222343 3.841 5.558 2.853 -0.1232 -2.1441 -0.0513 +22574TIP3 OH222344 7.584 4.273 0.405 0.1703 -0.3372 -0.0890 +22574TIP3 H122345 7.570 4.366 0.389 -1.1737 -0.5909 -0.4986 +22574TIP3 H222346 7.610 4.238 0.320 -2.0867 -0.7964 -0.6684 +22575TIP3 OH222347 1.772 11.171 20.275 -0.4883 0.6774 -0.2816 +22575TIP3 H122348 1.682 11.147 20.253 -0.9884 1.9262 0.2723 +22575TIP3 H222349 1.763 11.231 20.350 0.7175 1.7683 -0.9595 +22576TIP3 OH222350 0.645 4.246 20.770 0.4301 0.2651 -0.2926 +22576TIP3 H122351 0.686 4.330 20.748 0.9439 0.0556 -0.1440 +22576TIP3 H222352 0.577 4.269 20.834 0.1383 0.6462 -0.7311 +22577TIP3 OH222353 8.747 5.740 21.010 0.4098 -0.0228 -0.3501 +22577TIP3 H122354 8.800 5.725 21.088 1.2004 -0.6180 -0.9823 +22577TIP3 H222355 8.656 5.726 21.039 0.7542 -1.1750 0.2461 +22578TIP3 OH222356 5.747 0.666 2.832 -0.0222 -0.2619 -0.0275 +22578TIP3 H122357 5.750 0.646 2.926 -1.2461 -1.5625 -0.2502 +22578TIP3 H222358 5.797 0.747 2.825 1.0361 -0.7069 1.5941 +22579TIP3 OH222359 3.064 11.401 2.039 0.0965 -0.3763 -0.2580 +22579TIP3 H122360 3.071 11.486 2.082 1.7873 -0.3602 -0.4816 +22579TIP3 H222361 3.038 11.422 1.949 0.0179 -0.1385 -0.1815 +22580TIP3 OH222362 9.364 5.162 1.012 0.3764 0.7543 -0.4501 +22580TIP3 H122363 9.374 5.068 0.996 0.3023 0.7711 -0.6005 +22580TIP3 H222364 9.336 5.169 1.103 -1.3682 0.5412 -0.9500 +22581TIP3 OH222365 1.137 5.873 2.228 0.6348 0.1033 0.3601 +22581TIP3 H122366 1.088 5.814 2.171 -0.2998 0.0547 1.1779 +22581TIP3 H222367 1.105 5.960 2.205 0.8315 0.1534 0.2750 +22582TIP3 OH222368 1.305 4.836 0.870 -0.2118 0.2741 -0.5912 +22582TIP3 H122369 1.356 4.917 0.871 1.2153 -0.5337 2.0373 +22582TIP3 H222370 1.217 4.863 0.842 0.3847 2.6048 -0.3736 +22583TIP3 OH222371 2.249 6.749 3.587 -0.1466 0.2452 -0.0222 +22583TIP3 H122372 2.283 6.811 3.523 0.3463 1.5374 1.4325 +22583TIP3 H222373 2.155 6.745 3.568 -0.1799 1.4000 -0.1834 +22584TIP3 OH222374 0.129 4.737 2.034 0.4722 0.0014 -0.2316 +22584TIP3 H122375 0.070 4.663 2.050 0.0121 0.6861 1.4242 +22584TIP3 H222376 0.191 4.735 2.107 1.8670 -0.0575 -1.3704 +22585TIP3 OH222377 6.348 4.314 0.967 0.0481 -0.8372 -0.1829 +22585TIP3 H122378 6.348 4.233 1.019 -0.4255 -0.2002 0.8424 +22585TIP3 H222379 6.400 4.375 1.019 -0.6222 -0.1143 -0.3487 +22586TIP3 OH222380 4.054 3.452 21.564 -0.3993 -0.2272 0.3972 +22586TIP3 H122381 3.999 3.472 21.640 -0.0040 1.7708 0.2191 +22586TIP3 H222382 4.009 3.493 21.490 0.8173 0.6702 0.1085 +22587TIP3 OH222383 5.405 6.877 0.379 0.0728 0.0182 0.1109 +22587TIP3 H122384 5.335 6.893 0.316 0.9981 -1.6117 -1.4243 +22587TIP3 H222385 5.486 6.886 0.328 0.8861 -0.6269 1.2360 +22588TIP3 OH222386 8.684 2.640 2.251 0.0511 -0.5739 0.2184 +22588TIP3 H122387 8.606 2.684 2.285 0.9821 1.3994 -0.1104 +22588TIP3 H222388 8.661 2.619 2.160 -0.3556 -0.6525 0.3359 +22589TIP3 OH222389 5.584 4.278 0.154 0.2992 0.1585 -0.5843 +22589TIP3 H122390 5.602 4.197 0.203 -1.7507 -0.1404 -0.2376 +22589TIP3 H222391 5.601 4.348 0.217 -0.7811 -0.1576 0.0851 +22590TIP3 OH222392 10.945 1.696 20.625 -0.4370 0.2121 -0.1535 +22590TIP3 H122393 10.937 1.746 20.706 0.7656 -1.6478 1.1874 +22590TIP3 H222394 11.024 1.729 20.584 0.8750 -1.1201 1.1914 +22591TIP3 OH222395 1.554 7.287 0.873 -0.0097 -0.3443 0.4101 +22591TIP3 H122396 1.532 7.328 0.789 1.3881 0.1972 0.2769 +22591TIP3 H222397 1.531 7.195 0.862 -0.8144 -0.0844 -0.1879 +22592TIP3 OH222398 7.332 11.275 2.324 0.0645 -0.2755 0.5620 +22592TIP3 H122399 7.331 11.213 2.397 0.6950 0.8669 1.5772 +22592TIP3 H222400 7.408 11.250 2.272 -0.6143 -1.3410 0.0688 +22593TIP3 OH222401 5.423 4.301 20.963 0.4183 0.0401 -0.2359 +22593TIP3 H122402 5.509 4.288 21.003 0.7434 2.6234 0.1120 +22593TIP3 H222403 5.382 4.368 21.017 -1.7311 -0.9227 -0.5812 +22594TIP3 OH222404 4.354 7.952 2.700 0.2659 0.1748 0.3610 +22594TIP3 H122405 4.446 7.939 2.722 -0.4760 -1.3690 3.1288 +22594TIP3 H222406 4.307 7.899 2.765 -2.5442 -0.1034 -1.7358 +22595TIP3 OH222407 0.513 5.008 20.516 -0.0614 -0.5903 -0.3781 +22595TIP3 H122408 0.538 5.099 20.534 2.0685 -0.8688 -1.6212 +22595TIP3 H222409 0.423 5.013 20.484 -0.6710 0.8336 1.3688 +22596TIP3 OH222410 2.414 11.572 21.485 -0.2380 -0.1446 -0.1409 +22596TIP3 H122411 2.425 11.517 21.408 -0.3137 1.6153 -1.4656 +22596TIP3 H222412 2.341 11.629 21.464 -0.5570 0.0875 1.4423 +22597TIP3 OH222413 10.456 6.803 3.181 0.0249 0.2836 -0.2959 +22597TIP3 H122414 10.402 6.772 3.108 0.6164 -1.3970 -0.0544 +22597TIP3 H222415 10.398 6.860 3.231 -0.7222 0.5861 -1.4596 +22598TIP3 OH222416 4.469 10.144 0.760 0.1187 -0.4993 -0.0598 +22598TIP3 H122417 4.561 10.129 0.740 0.1899 0.4008 -0.4341 +22598TIP3 H222418 4.436 10.195 0.686 -0.3614 0.3107 0.6916 +22599TIP3 OH222419 8.889 3.949 3.224 0.1078 0.5120 -0.2870 +22599TIP3 H122420 8.807 3.904 3.206 0.9106 -1.1812 0.0279 +22599TIP3 H222421 8.956 3.882 3.212 1.2550 1.1562 1.8687 +22600TIP3 OH222422 9.243 5.880 2.405 -0.2371 -0.2523 0.0919 +22600TIP3 H122423 9.192 5.952 2.368 -0.5257 0.6778 2.1903 +22600TIP3 H222424 9.209 5.869 2.494 3.1766 0.4068 1.6078 +22601TIP3 OH222425 4.059 8.817 2.362 0.3792 0.5372 -0.0916 +22601TIP3 H122426 4.065 8.874 2.439 0.7346 -0.6866 0.8254 +22601TIP3 H222427 4.148 8.815 2.326 0.6364 -0.3091 0.5535 +22602TIP3 OH222428 3.529 3.910 19.927 0.0871 -0.3010 -0.4004 +22602TIP3 H122429 3.521 3.962 19.847 -0.0514 -0.6450 -0.6111 +22602TIP3 H222430 3.546 3.821 19.896 1.3918 -0.1906 -0.0218 +22603TIP3 OH222431 4.136 10.322 2.336 0.2870 -0.4386 0.0678 +22603TIP3 H122432 4.168 10.398 2.384 -0.0609 -0.1941 -0.0796 +22603TIP3 H222433 4.116 10.356 2.248 -0.5666 -0.5321 0.2189 +22604TIP3 OH222434 1.207 2.334 1.475 0.1531 -0.0671 -0.2713 +22604TIP3 H122435 1.264 2.409 1.494 2.1696 -1.5381 -0.2296 +22604TIP3 H222436 1.228 2.270 1.543 2.1606 -2.5898 -3.0101 +22605TIP3 OH222437 8.701 3.282 19.300 -0.3418 0.9237 0.0556 +22605TIP3 H122438 8.738 3.214 19.356 -2.4871 0.6928 1.3392 +22605TIP3 H222439 8.679 3.237 19.218 -1.1047 0.2131 0.6412 +22606TIP3 OH222440 10.429 9.241 19.420 -0.0398 0.0552 -0.0805 +22606TIP3 H122441 10.486 9.171 19.451 0.2701 0.5142 0.3966 +22606TIP3 H222442 10.477 9.281 19.347 0.3078 0.5055 0.3841 +22607TIP3 OH222443 6.826 6.806 2.803 0.3484 0.1028 0.2504 +22607TIP3 H122444 6.861 6.812 2.892 -1.5678 -0.7166 1.1170 +22607TIP3 H222445 6.858 6.722 2.770 -0.9503 -0.7521 1.1220 +22608TIP3 OH222446 5.598 8.052 18.807 -0.0255 0.0123 -0.1764 +22608TIP3 H122447 5.620 8.077 18.896 -0.5184 1.9211 -0.5274 +22608TIP3 H222448 5.641 8.118 18.752 -0.2445 -0.7505 -1.3049 +22609TIP3 OH222449 7.337 10.331 19.310 0.6342 -0.2086 0.0574 +22609TIP3 H122450 7.273 10.344 19.240 1.1293 0.5292 -0.2727 +22609TIP3 H222451 7.415 10.299 19.265 1.0200 0.4647 0.2389 +22610TIP3 OH222452 10.928 3.784 21.086 0.0609 0.0146 0.3265 +22610TIP3 H122453 10.875 3.823 21.156 2.0009 1.5931 0.9886 +22610TIP3 H222454 10.981 3.718 21.131 -0.2263 -0.4879 -0.0651 +22611TIP3 OH222455 4.910 8.685 1.484 0.0297 0.3988 -0.3227 +22611TIP3 H122456 4.893 8.671 1.391 0.7584 0.6383 -0.4976 +22611TIP3 H222457 5.000 8.716 1.488 0.4635 -0.8936 0.5861 +22612TIP3 OH222458 0.092 7.316 2.489 0.0135 0.3388 0.0343 +22612TIP3 H122459 0.113 7.407 2.466 0.5349 0.0938 -0.4529 +22612TIP3 H222460 0.148 7.263 2.433 -3.3390 -0.4352 -2.9190 +22613TIP3 OH222461 5.506 6.297 1.277 0.2608 0.1043 -0.4875 +22613TIP3 H122462 5.491 6.310 1.371 -0.4023 0.1727 -0.5956 +22613TIP3 H222463 5.432 6.244 1.248 -0.8666 2.0860 -1.4260 +22614TIP3 OH222464 8.453 1.890 1.863 -0.4190 0.3614 -0.6820 +22614TIP3 H122465 8.542 1.920 1.844 0.5212 0.5920 3.3152 +22614TIP3 H222466 8.396 1.948 1.811 1.6446 2.8838 -0.3136 +22615TIP3 OH222467 10.513 6.426 20.830 0.1287 0.1358 0.6641 +22615TIP3 H122468 10.473 6.350 20.788 0.8970 -0.1582 0.4589 +22615TIP3 H222469 10.605 6.402 20.842 -0.0347 0.2521 2.4149 +22616TIP3 OH222470 1.851 10.945 19.480 -0.5384 -0.2238 0.0038 +22616TIP3 H122471 1.895 11.022 19.514 -0.8858 -0.7606 1.7780 +22616TIP3 H222472 1.921 10.884 19.459 -0.2845 0.3914 -0.9948 +22617TIP3 OH222473 6.945 8.372 20.325 0.4402 -0.5409 0.4536 +22617TIP3 H122474 7.035 8.356 20.353 0.5546 0.3745 0.6608 +22617TIP3 H222475 6.933 8.316 20.249 1.7270 0.4596 -0.5508 +22618TIP3 OH222476 4.203 6.707 20.993 0.1528 -0.7201 -0.1371 +22618TIP3 H122477 4.148 6.660 21.056 1.9890 -1.1456 1.2003 +22618TIP3 H222478 4.158 6.791 20.981 -0.2833 -0.6356 1.7215 +22619TIP3 OH222479 4.592 4.773 19.576 0.4515 0.3542 -0.4784 +22619TIP3 H122480 4.616 4.693 19.622 -1.0108 -0.0541 -0.3790 +22619TIP3 H222481 4.667 4.791 19.518 0.4047 -1.6603 -1.2441 +22620TIP3 OH222482 1.925 6.478 0.598 0.1376 -0.2184 -0.2516 +22620TIP3 H122483 1.829 6.473 0.600 0.1497 -1.5523 -1.5504 +22620TIP3 H222484 1.949 6.490 0.690 -1.2268 -1.3616 0.3155 +22621TIP3 OH222485 4.261 0.123 19.648 -0.2742 0.3122 -0.6275 +22621TIP3 H122486 4.256 0.195 19.711 0.1167 -0.7544 0.6635 +22621TIP3 H222487 4.201 0.148 19.578 -0.9846 1.3671 0.3322 +22622TIP3 OH222488 7.765 1.238 19.452 -0.0727 -0.2216 0.5055 +22622TIP3 H122489 7.704 1.267 19.520 -2.0480 -0.9176 -0.8839 +22622TIP3 H222490 7.766 1.309 19.388 -1.0383 -1.0585 -0.4670 +22623TIP3 OH222491 1.555 0.334 2.345 -0.0943 -0.0495 0.2395 +22623TIP3 H122492 1.649 0.316 2.348 -0.5753 -3.0024 2.2074 +22623TIP3 H222493 1.529 0.343 2.437 -1.8566 -0.2371 -0.2019 +22624TIP3 OH222494 6.982 2.178 20.225 -0.1129 -0.4083 -0.4759 +22624TIP3 H122495 6.965 2.130 20.144 0.8146 -1.2646 -0.1921 +22624TIP3 H222496 6.975 2.111 20.294 -0.8900 0.3031 0.1592 +22625TIP3 OH222497 7.606 8.433 19.892 -0.0013 -0.1022 0.4711 +22625TIP3 H122498 7.565 8.386 19.819 -0.8119 0.7739 0.3473 +22625TIP3 H222499 7.534 8.478 19.934 0.6977 0.6394 0.8912 +22626TIP3 OH222500 10.507 5.525 21.489 0.3194 -0.1696 0.9284 +22626TIP3 H122501 10.590 5.510 21.534 0.0818 0.2049 1.5010 +22626TIP3 H222502 10.468 5.600 21.535 -0.5896 -0.6885 1.0260 +22627TIP3 OH222503 8.623 3.905 3.735 0.4818 0.0412 -0.1898 +22627TIP3 H122504 8.543 3.957 3.741 0.7931 0.4031 1.3860 +22627TIP3 H222505 8.648 3.910 3.643 -1.0446 0.2991 -0.6254 +22628TIP3 OH222506 7.958 2.821 3.938 0.0873 -0.1828 -0.2147 +22628TIP3 H122507 7.967 2.915 3.950 -0.2232 0.1536 -2.2934 +22628TIP3 H222508 8.028 2.783 3.991 -2.4075 0.8316 4.3407 +22629TIP3 OH222509 9.991 5.105 1.465 -0.5253 0.0562 0.1016 +22629TIP3 H122510 10.062 5.094 1.529 -0.5448 -2.4813 -0.1930 +22629TIP3 H222511 10.026 5.167 1.401 1.5463 -1.2389 -0.1243 +22630TIP3 OH222512 8.220 0.316 19.260 -0.4648 0.3276 -0.2438 +22630TIP3 H122513 8.272 0.245 19.221 -0.1203 0.5750 -0.2320 +22630TIP3 H222514 8.154 0.271 19.313 -0.3337 0.0128 -0.3478 +22631TIP3 OH222515 10.611 3.746 21.221 -0.5925 -0.3511 0.3476 +22631TIP3 H122516 10.558 3.704 21.154 -0.4141 -0.8222 0.4952 +22631TIP3 H222517 10.635 3.675 21.281 0.6448 -0.2679 -0.0049 +22632TIP3 OH222518 2.901 0.844 2.344 -0.5160 -0.2455 -0.2790 +22632TIP3 H122519 2.893 0.750 2.327 0.3000 -0.7487 1.8361 +22632TIP3 H222520 2.817 0.881 2.316 -1.2458 -1.7536 -0.1723 +22633TIP3 OH222521 9.676 4.218 21.523 0.5703 -0.5878 -0.2827 +22633TIP3 H122522 9.705 4.299 21.481 1.2303 -0.6215 0.0830 +22633TIP3 H222523 9.596 4.194 21.477 0.6920 -0.0447 -0.7900 +22634TIP3 OH222524 10.721 2.646 21.377 0.5361 -0.1152 -0.1146 +22634TIP3 H122525 10.629 2.624 21.391 0.4488 0.2585 -0.0832 +22634TIP3 H222526 10.763 2.562 21.359 0.4639 -0.4920 1.3433 +22635TIP3 OH222527 3.401 4.733 0.983 -0.5901 -0.1005 0.2384 +22635TIP3 H122528 3.330 4.750 1.045 1.3349 0.0998 2.5110 +22635TIP3 H222529 3.459 4.672 1.029 1.8010 1.3856 -0.6163 +22636TIP3 OH222530 2.682 8.681 20.642 0.3210 0.2231 0.0263 +22636TIP3 H122531 2.627 8.693 20.720 0.1807 -1.8546 0.3063 +22636TIP3 H222532 2.625 8.704 20.569 0.4534 2.2082 0.4971 +22637TIP3 OH222533 6.670 2.015 21.318 -0.4900 -0.1344 0.2183 +22637TIP3 H122534 6.709 2.045 21.400 -0.1068 -0.3642 0.1218 +22637TIP3 H222535 6.596 2.074 21.304 -0.8099 -0.3533 0.9425 +22638TIP3 OH222536 8.105 9.067 19.642 -0.0379 -0.2389 0.0144 +22638TIP3 H122537 8.073 8.978 19.629 -0.0609 -0.1967 -0.2278 +22638TIP3 H222538 8.104 9.106 19.555 -0.2484 0.0731 0.1541 +22639TIP3 OH222539 5.562 7.548 0.666 -0.1317 0.3093 -0.4715 +22639TIP3 H122540 5.634 7.499 0.705 0.2909 0.6499 -0.8224 +22639TIP3 H222541 5.557 7.629 0.717 -0.4364 0.1758 -0.2834 +22640TIP3 OH222542 7.160 3.810 21.321 0.7559 -0.0128 -0.0190 +22640TIP3 H122543 7.158 3.847 21.233 -0.7823 1.9199 0.7559 +22640TIP3 H222544 7.110 3.728 21.313 -0.6326 0.8644 -0.6819 +22641TIP3 OH222545 3.807 10.395 1.498 0.0462 0.3944 -0.4846 +22641TIP3 H122546 3.745 10.346 1.551 2.6732 -0.5578 1.9405 +22641TIP3 H222547 3.808 10.482 1.536 -0.5221 0.7272 -1.2024 +22642TIP3 OH222548 7.317 8.528 0.210 -0.2119 -0.3899 0.0256 +22642TIP3 H122549 7.376 8.466 0.253 -0.0780 -0.9492 -0.9346 +22642TIP3 H222550 7.372 8.604 0.190 -0.2034 -0.2529 0.5548 +22643TIP3 OH222551 0.913 10.129 19.891 -0.1192 -0.2513 0.2222 +22643TIP3 H122552 0.979 10.190 19.922 -3.1905 2.7323 1.4595 +22643TIP3 H222553 0.903 10.149 19.798 -1.5305 1.7271 0.7445 +22644TIP3 OH222554 6.327 0.232 4.053 -0.5436 -0.2877 0.3919 +22644TIP3 H122555 6.304 0.291 4.125 1.8568 0.7513 0.4033 +22644TIP3 H222556 6.308 0.283 3.974 -2.4293 -1.1348 0.2507 +22645TIP3 OH222557 7.153 2.763 0.731 -0.3991 0.3202 0.4421 +22645TIP3 H122558 7.107 2.787 0.811 -0.2343 -1.7121 1.1980 +22645TIP3 H222559 7.196 2.843 0.703 0.3617 0.8658 2.9381 +22646TIP3 OH222560 2.704 1.201 2.140 -0.1240 -0.3855 0.2894 +22646TIP3 H122561 2.732 1.269 2.200 -0.8687 0.4272 -0.2546 +22646TIP3 H222562 2.628 1.238 2.095 0.2540 -1.0571 -0.9658 +22647TIP3 OH222563 7.101 10.067 1.177 0.4524 0.0600 -0.1611 +22647TIP3 H122564 7.110 10.159 1.155 -2.0430 -0.2698 -3.2179 +22647TIP3 H222565 7.058 10.028 1.101 1.0569 -3.5798 1.1675 +22648TIP3 OH222566 9.162 10.204 0.600 -0.2987 0.0548 -0.1064 +22648TIP3 H122567 9.243 10.155 0.612 -0.1411 -0.2015 -1.9923 +22648TIP3 H222568 9.119 10.201 0.686 0.6642 -1.6236 0.3499 +22649TIP3 OH222569 4.252 5.995 2.019 0.3165 1.2085 0.2565 +22649TIP3 H122570 4.342 5.970 2.001 -0.0144 1.2663 -1.7520 +22649TIP3 H222571 4.207 5.912 2.034 0.3497 1.0062 -0.6756 +22650TIP3 OH222572 0.117 7.182 19.217 -0.1771 0.2378 -0.2462 +22650TIP3 H122573 0.136 7.114 19.152 -0.3619 -2.1175 1.9740 +22650TIP3 H222574 0.023 7.174 19.232 0.0504 -0.0984 1.1200 +22651TIP3 OH222575 3.061 10.516 20.581 0.2436 -0.3026 0.2257 +22651TIP3 H122576 3.039 10.527 20.489 -0.8610 2.1379 0.6935 +22651TIP3 H222577 2.978 10.527 20.627 1.1062 0.8025 1.6005 +22652TIP3 OH222578 7.141 5.768 1.862 0.6496 0.2335 0.4966 +22652TIP3 H122579 7.162 5.706 1.791 -1.2607 1.0627 -0.8893 +22652TIP3 H222580 7.060 5.734 1.900 0.2441 1.2161 0.5300 +22653TIP3 OH222581 5.159 5.724 3.403 -0.0779 0.2100 -0.0659 +22653TIP3 H122582 5.152 5.646 3.349 -0.0407 0.4182 -0.3712 +22653TIP3 H222583 5.076 5.771 3.390 -0.4106 -0.1494 0.6971 +22654TIP3 OH222584 8.596 0.582 2.431 -0.0080 -0.1137 -0.4050 +22654TIP3 H122585 8.512 0.542 2.408 1.6375 -2.6125 -2.5694 +22654TIP3 H222586 8.662 0.528 2.388 2.9406 0.4303 2.9242 +22655TIP3 OH222587 11.167 8.887 0.171 -0.3388 0.3318 0.1122 +22655TIP3 H122588 11.174 8.890 0.076 -0.6348 0.5907 0.0959 +22655TIP3 H222589 11.250 8.924 0.203 -0.1444 0.0304 -0.0403 +22656TIP3 OH222590 4.195 10.770 21.853 -0.1570 0.2786 -0.3284 +22656TIP3 H122591 4.284 10.738 21.844 -0.1281 0.6951 -1.7298 +22656TIP3 H222592 4.147 10.730 21.780 -1.4096 -0.8550 1.0537 +22657TIP3 OH222593 5.512 10.226 20.107 0.3988 -0.4674 0.1118 +22657TIP3 H122594 5.515 10.214 20.202 -2.6156 0.3160 0.3942 +22657TIP3 H222595 5.424 10.259 20.089 1.6289 1.6772 -2.7349 +22658TIP3 OH222596 4.654 6.020 2.252 0.1815 -0.5503 -0.8894 +22658TIP3 H122597 4.706 5.962 2.196 0.3798 -0.6162 -0.6407 +22658TIP3 H222598 4.692 6.107 2.239 -0.0727 -0.4845 -1.2116 +22659TIP3 OH222599 1.833 5.980 1.541 0.0163 0.5461 0.2732 +22659TIP3 H122600 1.851 6.026 1.623 2.0892 -0.3300 0.3464 +22659TIP3 H222601 1.903 6.008 1.482 -0.6139 0.0235 -0.7510 +22660TIP3 OH222602 7.681 5.107 20.709 -0.2582 -0.0437 0.3016 +22660TIP3 H122603 7.605 5.098 20.766 -0.6809 -1.1131 -0.4078 +22660TIP3 H222604 7.738 5.034 20.732 -0.3639 -0.4002 -0.5423 +22661TIP3 OH222605 7.999 0.877 2.686 -0.0353 -0.2368 0.6283 +22661TIP3 H122606 7.928 0.932 2.721 0.4526 0.5104 0.4590 +22661TIP3 H222607 8.010 0.809 2.752 -0.4333 0.0554 1.0074 +22662TIP3 OH222608 8.197 8.275 2.434 -0.1335 -0.6014 0.0745 +22662TIP3 H122609 8.231 8.216 2.367 -0.3875 -1.0665 0.3479 +22662TIP3 H222610 8.102 8.267 2.428 -0.2254 0.7142 -0.7040 +22663TIP3 OH222611 3.256 11.087 2.356 0.0618 -0.0510 0.3080 +22663TIP3 H122612 3.163 11.110 2.362 -0.1430 -0.7795 0.0271 +22663TIP3 H222613 3.256 10.992 2.345 0.9113 -0.3618 2.4755 +22664TIP3 OH222614 4.119 3.251 0.901 0.5642 -0.3746 -0.0310 +22664TIP3 H122615 4.205 3.284 0.874 0.6758 -1.6714 -1.3790 +22664TIP3 H222616 4.057 3.301 0.848 0.5555 -0.3569 -0.0043 +22665TIP3 OH222617 8.186 1.267 0.812 -0.6994 -0.2111 -0.1061 +22665TIP3 H122618 8.227 1.225 0.736 -0.8698 -1.1698 0.3148 +22665TIP3 H222619 8.094 1.241 0.807 -0.6242 -0.6614 0.6691 +22666TIP3 OH222620 4.681 1.394 3.490 0.2247 -0.2207 -0.4469 +22666TIP3 H122621 4.590 1.420 3.477 0.2011 -0.2660 -0.3699 +22666TIP3 H222622 4.682 1.351 3.575 0.1533 -1.0024 -0.8329 +22667TIP3 OH222623 8.658 9.851 2.545 0.1108 -0.6430 0.4516 +22667TIP3 H122624 8.657 9.934 2.499 3.5430 0.2014 1.6307 +22667TIP3 H222625 8.662 9.785 2.476 -0.7809 0.2497 -0.4728 +22668TIP3 OH222626 9.261 2.246 1.182 0.0069 -0.0897 0.6029 +22668TIP3 H122627 9.168 2.253 1.160 -0.9057 0.2006 3.9757 +22668TIP3 H222628 9.301 2.323 1.142 -1.2939 0.1436 -0.3313 +22669TIP3 OH222629 3.512 8.524 0.959 0.3742 0.1836 0.2566 +22669TIP3 H122630 3.448 8.581 0.917 0.7019 0.9944 0.8443 +22669TIP3 H222631 3.461 8.474 1.023 0.3198 0.8287 0.7249 +22670TIP3 OH222632 3.009 1.393 2.291 0.4011 -0.1289 0.4387 +22670TIP3 H122633 2.916 1.411 2.279 0.5676 0.2442 -0.4101 +22670TIP3 H222634 3.016 1.298 2.288 -0.0582 -0.2092 1.4407 +22671TIP3 OH222635 10.918 0.427 21.619 -0.5666 0.3070 0.2682 +22671TIP3 H122636 10.951 0.413 21.530 1.2869 1.5273 0.7002 +22671TIP3 H222637 10.966 0.364 21.672 0.9863 1.8983 0.8659 +22672TIP3 OH222638 1.710 6.718 2.103 0.0639 -0.0822 0.4505 +22672TIP3 H122639 1.763 6.698 2.181 -0.7420 1.7937 1.5533 +22672TIP3 H222640 1.623 6.682 2.123 -0.0020 -0.0666 0.1974 +22673TIP3 OH222641 1.901 7.004 19.331 -0.0937 -0.3128 -0.4646 +22673TIP3 H122642 1.982 7.040 19.366 -0.3747 -0.2483 0.1223 +22673TIP3 H222643 1.908 7.018 19.236 0.4504 -0.0489 -0.3919 +22674TIP3 OH222644 11.364 11.344 20.286 -0.1029 0.4202 -0.0995 +22674TIP3 H122645 11.429 11.340 20.216 -0.7475 0.5182 -0.7108 +22674TIP3 H222646 11.310 11.266 20.273 -1.5775 1.5483 -1.0622 +22675TIP3 OH222647 7.278 2.370 1.573 -0.4815 -0.1328 0.1502 +22675TIP3 H122648 7.364 2.413 1.578 0.0594 -1.2639 1.0389 +22675TIP3 H222649 7.285 2.312 1.497 -0.8636 0.5835 -0.4459 +22676TIP3 OH222650 6.797 4.583 21.207 -0.2698 -0.3669 0.3768 +22676TIP3 H122651 6.716 4.626 21.232 0.1472 0.5916 0.1312 +22676TIP3 H222652 6.797 4.584 21.111 -0.1631 -0.7482 0.3706 +22677TIP3 OH222653 8.894 3.630 3.749 -0.2398 0.1447 0.4802 +22677TIP3 H122654 8.900 3.537 3.725 0.2704 0.3839 -0.3452 +22677TIP3 H222655 8.969 3.644 3.806 1.6995 0.8118 -2.0638 +22678TIP3 OH222656 0.312 5.689 3.671 -0.2505 -0.4700 0.0297 +22678TIP3 H122657 0.217 5.699 3.658 0.0420 1.7387 -0.9220 +22678TIP3 H222658 0.333 5.748 3.743 0.5659 0.0846 -0.6395 +22679TIP3 OH222659 6.877 3.859 3.508 1.0265 -0.3533 0.0502 +22679TIP3 H122660 6.942 3.789 3.519 0.3728 -1.0989 -0.6872 +22679TIP3 H222661 6.810 3.821 3.451 -0.0297 0.4207 0.7305 +22680TIP3 OH222662 4.245 3.278 21.565 -0.0801 0.4074 0.3203 +22680TIP3 H122663 4.161 3.325 21.566 -1.4170 -1.8480 0.4503 +22680TIP3 H222664 4.221 3.186 21.571 2.4319 -0.3359 0.0464 +22681TIP3 OH222665 8.191 8.377 1.708 -0.2888 -0.2402 -0.7140 +22681TIP3 H122666 8.184 8.456 1.763 1.0037 -0.3674 -0.3179 +22681TIP3 H222667 8.116 8.324 1.732 -0.2613 0.1368 0.2441 +22682TIP3 OH222668 0.491 3.081 1.172 -0.9539 -0.3459 0.6639 +22682TIP3 H122669 0.573 3.110 1.131 -0.4350 -2.5096 0.0677 +22682TIP3 H222670 0.517 3.009 1.229 -2.2566 -0.0230 1.7128 +22683TIP3 OH222671 7.183 4.876 2.463 -0.3591 0.3726 -0.6255 +22683TIP3 H122672 7.150 4.955 2.506 -0.8069 -0.9701 1.6978 +22683TIP3 H222673 7.105 4.822 2.450 0.2962 -1.0460 0.9512 +22684TIP3 OH222674 4.628 4.224 19.311 0.2593 0.0704 0.2819 +22684TIP3 H122675 4.653 4.132 19.308 0.4646 0.0792 1.4459 +22684TIP3 H222676 4.554 4.228 19.371 1.1630 0.8560 1.3793 +22685TIP3 OH222677 2.181 0.657 20.515 0.4930 -0.4955 -0.1307 +22685TIP3 H122678 2.255 0.598 20.504 2.8367 2.3743 -0.8039 +22685TIP3 H222679 2.123 0.637 20.441 1.4088 -1.6456 -0.5655 +22686TIP3 OH222680 10.153 9.093 20.376 0.4375 -0.1007 -0.3118 +22686TIP3 H122681 10.113 9.009 20.354 0.8636 -0.2592 -0.4869 +22686TIP3 H222682 10.239 9.071 20.411 0.3708 0.2390 0.0823 +22687TIP3 OH222683 9.790 9.773 0.354 -0.3579 0.3122 -0.1337 +22687TIP3 H122684 9.743 9.773 0.438 0.4910 -1.3607 0.3892 +22687TIP3 H222685 9.863 9.712 0.368 0.3624 0.7569 -1.7927 +22688TIP3 OH222686 5.979 10.334 22.173 0.5595 1.0596 -0.4295 +22688TIP3 H122687 5.985 10.285 22.255 1.2729 -0.4825 -1.3626 +22688TIP3 H222688 5.889 10.366 22.171 -1.0779 -3.0651 -1.2703 +22689TIP3 OH222689 0.300 7.589 1.748 -0.0848 -0.0149 -0.6535 +22689TIP3 H122690 0.358 7.637 1.689 -2.1196 1.4757 -1.5546 +22689TIP3 H222691 0.312 7.631 1.833 -1.4060 1.8357 -1.3108 +22690TIP3 OH222692 5.597 8.533 1.228 0.2258 -0.0554 -0.1614 +22690TIP3 H122693 5.586 8.445 1.266 0.1809 0.5941 1.4034 +22690TIP3 H222694 5.511 8.555 1.193 0.4517 -0.9613 -1.3574 +22691TIP3 OH222695 0.895 2.477 2.009 -0.2916 0.2271 -0.0901 +22691TIP3 H122696 0.980 2.446 1.979 0.0434 1.2386 -0.2314 +22691TIP3 H222697 0.841 2.398 2.015 1.0272 -0.6272 1.2937 +22692TIP3 OH222698 0.067 3.411 20.508 0.1725 -0.3621 0.4308 +22692TIP3 H122699 0.072 3.316 20.520 1.9227 -0.5732 -1.3950 +22692TIP3 H222700 0.158 3.439 20.503 -0.2933 1.6213 2.0890 +22693TIP3 OH222701 5.726 1.835 20.309 0.1210 -0.0331 -0.5438 +22693TIP3 H122702 5.804 1.842 20.364 -0.2568 -0.2116 0.0236 +22693TIP3 H222703 5.732 1.749 20.268 0.3348 0.0451 -0.6774 +22694TIP3 OH222704 4.151 1.208 19.642 -0.1469 -0.2100 -0.6569 +22694TIP3 H122705 4.120 1.141 19.581 0.6747 -0.7957 -0.4393 +22694TIP3 H222706 4.077 1.221 19.702 0.4486 -2.6700 0.7706 +22695TIP3 OH222707 7.199 4.667 20.554 0.1539 0.1874 1.0807 +22695TIP3 H122708 7.188 4.639 20.645 1.7776 -2.7099 0.5170 +22695TIP3 H222709 7.211 4.585 20.505 2.8165 1.7621 -1.1997 +22696TIP3 OH222710 11.514 8.369 20.033 0.2208 -0.5029 -0.6675 +22696TIP3 H122711 11.437 8.314 20.022 0.3435 -1.0113 0.7257 +22696TIP3 H222712 11.480 8.458 20.036 -0.1725 -0.6321 -1.2336 +22697TIP3 OH222713 11.310 7.381 20.966 -0.1093 -0.0809 0.0322 +22697TIP3 H122714 11.255 7.381 20.888 0.3605 -2.4680 -0.3794 +22697TIP3 H222715 11.249 7.369 21.039 -0.2925 -1.2990 -0.2974 +22698TIP3 OH222716 3.543 3.633 1.175 -0.2032 0.0989 -0.7314 +22698TIP3 H122717 3.499 3.673 1.100 0.3678 1.1903 -0.5164 +22698TIP3 H222718 3.472 3.603 1.232 -0.6490 0.1188 -1.2717 +22699TIP3 OH222719 7.645 10.203 19.706 -0.5304 -0.0720 -0.6227 +22699TIP3 H122720 7.611 10.279 19.658 0.5704 -0.5487 -2.2443 +22699TIP3 H222721 7.604 10.128 19.664 0.3423 -0.4968 -0.7380 +22700TIP3 OH222722 7.543 5.036 19.856 -0.5111 0.3185 0.2590 +22700TIP3 H122723 7.592 5.098 19.911 -2.2982 2.1292 -0.0713 +22700TIP3 H222724 7.503 4.976 19.918 1.1737 -0.5146 0.5962 +22701TIP3 OH222725 6.926 5.583 2.998 0.6185 -0.0790 0.3876 +22701TIP3 H122726 6.972 5.529 2.934 0.3860 -0.2624 0.3704 +22701TIP3 H222727 6.988 5.593 3.070 -0.2094 -2.5878 1.5807 +22702TIP3 OH222728 6.849 11.070 21.991 0.9757 -0.3048 0.5200 +22702TIP3 H122729 6.862 11.122 21.912 0.3591 0.6596 1.0308 +22702TIP3 H222730 6.766 11.024 21.976 1.3952 -0.9560 0.1720 +22703TIP3 OH222731 1.750 9.684 19.446 -0.1842 0.4869 0.0081 +22703TIP3 H122732 1.836 9.686 19.405 0.2235 0.8628 0.8645 +22703TIP3 H222733 1.722 9.593 19.438 0.8735 0.0641 0.9024 +22704TIP3 OH222734 3.535 7.033 21.202 0.0250 -0.7491 -0.4425 +22704TIP3 H122735 3.447 7.007 21.229 -0.2253 -0.7785 -1.2766 +22704TIP3 H222736 3.591 6.961 21.232 -0.4800 -1.6011 -1.4987 +22705TIP3 OH222737 2.676 6.031 3.335 0.0811 0.1749 -0.8661 +22705TIP3 H122738 2.759 5.984 3.339 0.7059 1.3292 2.4034 +22705TIP3 H222739 2.609 5.962 3.346 0.7867 -0.3916 -0.0057 +22706TIP3 OH222740 9.090 8.288 20.636 -0.2607 -0.0047 0.3408 +22706TIP3 H122741 9.177 8.271 20.598 -0.5404 0.0804 -0.3541 +22706TIP3 H222742 9.035 8.217 20.604 -1.1323 1.4325 -1.5658 +22707TIP3 OH222743 7.441 9.704 21.214 0.2511 -0.6803 -0.1291 +22707TIP3 H122744 7.474 9.640 21.278 0.8514 -1.1464 -0.8904 +22707TIP3 H222745 7.346 9.699 21.223 0.3219 -0.3540 1.0893 +22708TIP3 OH222746 8.644 9.355 19.090 0.4044 0.3148 -0.6349 +22708TIP3 H122747 8.737 9.374 19.075 0.6913 0.4709 1.0684 +22708TIP3 H222748 8.620 9.411 19.164 -1.1897 0.6210 -1.3479 +22709TIP3 OH222749 8.930 9.337 19.089 -0.4660 0.2893 -0.3224 +22709TIP3 H122750 8.979 9.310 19.166 -0.2831 0.5818 -0.3348 +22709TIP3 H222751 8.946 9.268 19.025 -1.1113 -0.2705 0.0971 +22710TIP3 OH222752 6.332 7.442 20.852 -0.2081 0.0263 0.4594 +22710TIP3 H122753 6.357 7.350 20.840 -3.8157 -1.1250 0.6789 +22710TIP3 H222754 6.330 7.478 20.763 1.0643 -0.1040 0.3592 +22711TIP3 OH222755 7.535 7.884 20.067 0.1554 -0.3453 0.2077 +22711TIP3 H122756 7.561 7.833 20.144 -1.0885 -1.4998 -0.0916 +22711TIP3 H222757 7.548 7.824 19.993 -0.5457 0.0590 -0.2563 +22712TIP3 OH222758 8.599 0.928 2.682 -0.3349 0.3137 0.1354 +22712TIP3 H122759 8.505 0.909 2.669 -0.5298 1.3220 0.0222 +22712TIP3 H222760 8.638 0.842 2.698 -1.3272 -0.0896 0.4787 +22713TIP3 OH222761 1.165 3.212 22.211 0.2392 -0.2565 0.5263 +22713TIP3 H122762 1.144 3.153 22.139 -2.2368 0.2956 0.7015 +22713TIP3 H222763 1.167 3.155 22.288 -0.3325 -0.3984 0.4450 +22714TIP3 OH222764 8.788 6.079 21.784 0.5448 -0.2318 -0.4642 +22714TIP3 H122765 8.864 6.029 21.814 0.4071 0.5525 1.2801 +22714TIP3 H222766 8.713 6.021 21.800 0.6441 -0.5265 -1.0371 +22715TIP3 OH222767 4.005 8.085 21.352 0.7726 -0.0410 0.3420 +22715TIP3 H122768 3.985 8.042 21.269 -1.1252 -0.0836 0.7586 +22715TIP3 H222769 3.932 8.059 21.410 0.7104 1.9886 1.2544 +22716TIP3 OH222770 10.630 6.286 1.752 -0.1220 0.2337 0.2126 +22716TIP3 H122771 10.624 6.226 1.678 0.3171 -0.2477 0.5602 +22716TIP3 H222772 10.695 6.246 1.810 1.1445 1.6733 -0.1424 +22717TIP3 OH222773 3.379 8.567 4.731 -0.4327 -0.0876 0.5888 +22717TIP3 H122774 3.317 8.560 4.659 0.0990 1.9763 -0.1351 +22717TIP3 H222775 3.454 8.615 4.694 0.4864 -0.2630 2.1192 +22718TIP3 OH222776 5.763 0.328 1.091 0.0884 -0.0209 -0.4477 +22718TIP3 H122777 5.832 0.314 1.157 -0.2511 0.1269 -0.0541 +22718TIP3 H222778 5.717 0.244 1.087 -0.2468 0.1445 -0.0790 +22719TIP3 OH222779 5.897 10.385 3.892 -0.3656 0.2770 0.5513 +22719TIP3 H122780 5.857 10.464 3.854 1.1095 -0.0825 -1.9813 +22719TIP3 H222781 5.855 10.312 3.846 0.1668 -0.2730 0.9269 +22720TIP3 OH222782 8.063 0.726 21.439 -0.1372 -0.2054 -0.5863 +22720TIP3 H122783 8.077 0.819 21.456 0.5883 -0.0696 -1.7901 +22720TIP3 H222784 7.971 0.719 21.415 -0.2520 0.1706 -0.2466 +22721TIP3 OH222785 9.851 10.482 2.881 0.2897 0.1501 -0.3565 +22721TIP3 H122786 9.823 10.405 2.932 -0.5743 0.0576 -0.9457 +22721TIP3 H222787 9.935 10.507 2.920 -0.8706 0.7903 1.8790 +22722TIP3 OH222788 5.213 9.962 22.159 0.5268 0.0977 -0.5738 +22722TIP3 H122789 5.303 9.977 22.188 0.5769 0.0245 -0.6902 +22722TIP3 H222790 5.176 9.903 22.224 0.8638 -0.6499 -1.0528 +22723TIP3 OH222791 8.406 11.400 0.679 -0.5224 0.1986 0.5521 +22723TIP3 H122792 8.379 11.323 0.628 1.5749 -1.8425 2.2516 +22723TIP3 H222793 8.469 11.446 0.623 0.2111 -0.8629 0.4649 +22724TIP3 OH222794 8.785 10.108 21.456 -0.3415 0.0690 -0.0869 +22724TIP3 H122795 8.850 10.081 21.390 -0.0358 0.5828 -0.0097 +22724TIP3 H222796 8.715 10.148 21.405 0.7655 2.2440 -0.0437 +22725TIP3 OH222797 10.219 2.417 3.199 0.5458 -0.2805 0.4771 +22725TIP3 H122798 10.247 2.488 3.141 1.8523 -0.5010 0.8068 +22725TIP3 H222799 10.268 2.340 3.169 -0.8046 -1.0493 0.1621 +22726TIP3 OH222800 3.011 5.866 0.379 -0.6484 0.2681 0.2467 +22726TIP3 H122801 3.000 5.793 0.318 -0.7732 1.9916 -1.9593 +22726TIP3 H222802 2.929 5.915 0.372 0.0575 1.5071 0.3474 +22727TIP3 OH222803 9.062 10.680 19.786 0.6297 -0.6351 0.0719 +22727TIP3 H122804 9.059 10.747 19.719 1.2330 -0.5811 0.0900 +22727TIP3 H222805 9.102 10.723 19.862 0.7043 -0.9153 0.1962 +22728TIP3 OH222806 0.249 1.228 1.510 0.5239 -0.5429 0.0778 +22728TIP3 H122807 0.315 1.167 1.543 1.0241 0.8457 1.8412 +22728TIP3 H222808 0.177 1.221 1.574 -0.7076 -1.3919 -1.3316 +22729TIP3 OH222809 8.531 7.360 22.017 0.5600 -1.0139 -0.7239 +22729TIP3 H122810 8.506 7.445 21.980 0.2468 -0.3083 1.0019 +22729TIP3 H222811 8.466 7.299 21.981 0.0870 -0.3084 -1.0973 +22730TIP3 OH222812 2.853 6.029 0.123 -0.4033 -0.5528 -0.9525 +22730TIP3 H122813 2.791 6.020 0.196 1.8318 -2.2467 0.8627 +22730TIP3 H222814 2.900 6.110 0.141 0.2853 -1.0734 -0.3705 +22731TIP3 OH222815 10.325 8.146 3.469 -0.7791 -0.1141 -0.4790 +22731TIP3 H122816 10.393 8.080 3.463 -0.4594 0.0921 0.6427 +22731TIP3 H222817 10.247 8.098 3.499 -0.0308 0.2620 2.4066 +22732TIP3 OH222818 9.784 9.478 20.146 0.0727 -0.0768 -0.4365 +22732TIP3 H122819 9.726 9.402 20.137 -0.8287 0.2159 2.1905 +22732TIP3 H222820 9.738 9.549 20.102 -1.1957 -0.0567 0.8620 +22733TIP3 OH222821 1.742 0.514 0.630 -0.3730 -0.0984 -0.3964 +22733TIP3 H122822 1.728 0.420 0.616 0.1721 -0.1500 -0.6164 +22733TIP3 H222823 1.791 0.519 0.712 -0.8574 0.0295 -0.1091 +22734TIP3 OH222824 1.618 10.460 21.852 0.2353 0.0363 -0.2534 +22734TIP3 H122825 1.587 10.434 21.939 -1.4297 0.3199 -0.7307 +22734TIP3 H222826 1.691 10.400 21.834 -0.9598 -1.6836 0.3257 +22735TIP3 OH222827 8.062 11.544 0.298 0.3706 -0.3784 0.0590 +22735TIP3 H122828 8.130 11.477 0.289 -0.5378 -1.5643 1.5237 +22735TIP3 H222829 8.103 11.624 0.266 0.6345 -2.0315 -4.5403 +22736TIP3 OH222830 5.779 9.052 0.273 0.2143 0.1481 0.1866 +22736TIP3 H122831 5.792 9.076 0.181 0.9538 -2.0967 -0.3603 +22736TIP3 H222832 5.865 9.067 0.314 -0.0565 0.9372 0.4938 +22737TIP3 OH222833 0.103 4.613 19.580 -0.2795 0.5328 0.2491 +22737TIP3 H122834 0.112 4.528 19.623 -1.1899 0.7714 0.9432 +22737TIP3 H222835 0.035 4.598 19.514 -0.8596 0.8606 0.7652 +22738TIP3 OH222836 2.503 7.635 21.857 -0.6770 -0.2640 -0.3364 +22738TIP3 H122837 2.534 7.567 21.917 1.5091 -0.7755 -1.9444 +22738TIP3 H222838 2.425 7.670 21.900 0.5050 -0.8967 2.5805 +22739TIP3 OH222839 8.379 10.713 0.647 -0.4272 -0.0878 -1.1225 +22739TIP3 H122840 8.380 10.709 0.743 -1.6568 -1.2210 -1.1183 +22739TIP3 H222841 8.294 10.677 0.623 0.2673 -0.7723 -2.6848 +22740TIP3 OH222842 9.347 1.039 1.823 -0.4083 -0.3844 -0.3151 +22740TIP3 H122843 9.403 1.109 1.790 0.3432 -0.0723 1.4631 +22740TIP3 H222844 9.402 0.993 1.887 -1.9362 -0.5360 0.9604 +22741TIP3 OH222845 1.146 9.964 20.854 0.5279 -0.6736 0.5361 +22741TIP3 H122846 1.240 9.948 20.845 0.2461 -1.7405 -0.8814 +22741TIP3 H222847 1.123 10.021 20.781 -0.3923 -2.7824 -0.9220 +22742TIP3 OH222848 6.324 3.780 20.295 -0.2172 -0.2848 0.6517 +22742TIP3 H122849 6.339 3.754 20.386 -2.1330 -1.4859 0.6832 +22742TIP3 H222850 6.278 3.863 20.301 1.4314 0.6541 0.6945 +22743TIP3 OH222851 2.637 6.620 2.945 -0.4208 0.3355 -0.5352 +22743TIP3 H122852 2.647 6.623 2.850 -0.8990 -0.5673 -0.6260 +22743TIP3 H222853 2.709 6.564 2.975 -0.9893 -0.3874 -0.4944 +22744TIP3 OH222854 4.230 3.215 1.294 0.1614 -0.0392 -0.2109 +22744TIP3 H122855 4.288 3.281 1.258 -0.5986 0.5696 -0.3451 +22744TIP3 H222856 4.263 3.132 1.259 0.7213 0.3327 -0.5710 +22745TIP3 OH222857 1.178 5.244 20.385 -0.4168 -0.4808 -0.1116 +22745TIP3 H122858 1.230 5.187 20.328 0.7310 -0.2932 0.7093 +22745TIP3 H222859 1.116 5.185 20.428 0.8887 -1.1943 0.8795 +22746TIP3 OH222860 0.261 0.340 1.811 0.4574 -0.1336 -0.0090 +22746TIP3 H122861 0.203 0.274 1.772 -0.3058 0.7762 -0.4812 +22746TIP3 H222862 0.295 0.299 1.890 -1.9695 -0.2258 1.0866 +22747TIP3 OH222863 5.841 11.430 1.549 -0.2139 0.6645 -0.6504 +22747TIP3 H122864 5.774 11.439 1.617 1.0015 -2.1955 1.1010 +22747TIP3 H222865 5.910 11.492 1.575 -0.6986 1.1900 -0.5826 +22748TIP3 OH222866 0.543 11.540 20.287 -0.1109 0.3214 -0.2060 +22748TIP3 H122867 0.559 11.623 20.242 -0.1615 0.1233 -0.5951 +22748TIP3 H222868 0.492 11.489 20.225 0.1682 -0.1099 -0.0839 +22749TIP3 OH222869 11.498 10.276 20.185 -0.2202 0.4469 -0.0770 +22749TIP3 H122870 11.459 10.227 20.258 -2.1783 0.5544 -0.9890 +22749TIP3 H222871 11.566 10.330 20.226 1.1502 -1.9997 1.1494 +22750TIP3 OH222872 7.928 3.412 0.874 0.0655 0.1501 0.3671 +22750TIP3 H122873 7.983 3.394 0.798 -1.1709 -0.4567 -0.4192 +22750TIP3 H222874 7.989 3.424 0.946 1.2461 0.2543 -0.6288 +22751TIP3 OH222875 0.918 5.367 3.423 0.0716 0.9407 0.0240 +22751TIP3 H122876 0.909 5.353 3.517 -1.6983 0.0542 -0.2459 +22751TIP3 H222877 0.994 5.314 3.398 0.8180 1.5088 0.9828 +22752TIP3 OH222878 1.548 6.030 21.758 0.5770 -0.3052 -0.3308 +22752TIP3 H122879 1.585 5.965 21.818 0.6393 -0.0703 -0.1089 +22752TIP3 H222880 1.564 6.114 21.802 0.5021 -0.1418 -0.6143 +22753TIP3 OH222881 1.447 5.418 0.703 -0.6244 -0.0761 0.2717 +22753TIP3 H122882 1.517 5.446 0.762 -1.1168 0.5274 0.5807 +22753TIP3 H222883 1.385 5.491 0.703 -0.4679 0.1033 -1.2738 +22754TIP3 OH222884 0.955 6.664 2.318 -0.0095 0.1719 0.8163 +22754TIP3 H122885 0.922 6.629 2.235 1.7148 -0.3847 0.3103 +22754TIP3 H222886 1.029 6.720 2.292 0.5679 -0.0357 1.9694 +22755TIP3 OH222887 7.663 6.608 1.795 0.4422 0.4489 0.4312 +22755TIP3 H122888 7.616 6.663 1.733 0.3441 1.1019 1.0700 +22755TIP3 H222889 7.613 6.615 1.876 -0.2788 -1.5666 0.2202 +22756TIP3 OH222890 8.404 6.139 3.393 -0.0307 -0.1542 0.5166 +22756TIP3 H122891 8.397 6.043 3.390 0.1793 -0.1471 -1.4686 +22756TIP3 H222892 8.314 6.170 3.383 -0.0001 -0.1532 0.2250 +22757TIP3 OH222893 0.817 0.321 18.644 -0.6332 0.4711 -0.5046 +22757TIP3 H122894 0.807 0.325 18.739 -0.0698 0.1432 -0.4278 +22757TIP3 H222895 0.729 0.339 18.610 -1.3579 -1.6480 0.1205 +22758TIP3 OH222896 2.439 4.165 21.748 -0.0962 -0.2250 0.4617 +22758TIP3 H122897 2.357 4.124 21.778 -0.5358 -0.3972 -0.9360 +22758TIP3 H222898 2.506 4.098 21.763 -0.6467 -1.0973 -0.8333 +22759TIP3 OH222899 6.593 3.303 0.436 -0.4330 0.1083 -0.8037 +22759TIP3 H122900 6.519 3.259 0.478 -0.3764 0.3234 -0.4743 +22759TIP3 H222901 6.656 3.315 0.507 1.4036 -3.1467 -1.6611 +22760TIP3 OH222902 5.110 5.898 22.226 -0.2628 0.1149 -0.4198 +22760TIP3 H122903 5.170 5.823 22.220 0.4392 0.5361 0.9718 +22760TIP3 H222904 5.122 5.944 22.143 0.0419 -0.7551 -0.8837 +22761TIP3 OH222905 6.581 1.997 21.860 -0.2860 0.0328 0.2743 +22761TIP3 H122906 6.578 2.093 21.860 0.2321 0.1050 -1.8243 +22761TIP3 H222907 6.598 1.973 21.951 -2.0021 1.8446 1.1447 +22762TIP3 OH222908 0.197 9.085 0.721 -0.2413 0.0325 0.0107 +22762TIP3 H122909 0.105 9.080 0.696 -0.1410 0.0090 -0.3558 +22762TIP3 H222910 0.222 8.995 0.742 -0.7893 0.2829 1.8917 +22763TIP3 OH222911 7.274 8.352 2.698 0.9756 0.1121 -0.5595 +22763TIP3 H122912 7.186 8.389 2.702 0.9047 -0.0967 -0.1497 +22763TIP3 H222913 7.319 8.389 2.774 1.0747 -0.2152 -0.4607 +22764TIP3 OH222914 8.952 7.324 2.132 -0.5631 -0.0842 -0.1677 +22764TIP3 H122915 8.888 7.390 2.105 -0.7699 0.2370 1.0881 +22764TIP3 H222916 9.000 7.303 2.051 0.4542 2.5910 -0.3413 +22765TIP3 OH222917 10.120 11.531 1.721 -0.0517 -0.0689 -0.0746 +22765TIP3 H122918 10.145 11.463 1.658 -0.3652 0.7531 -1.1090 +22765TIP3 H222919 10.024 11.523 1.728 0.0213 -0.4416 0.6524 +22766TIP3 OH222920 3.372 7.430 0.175 -0.6332 -0.5202 -0.1447 +22766TIP3 H122921 3.414 7.374 0.111 0.9523 0.0313 0.3701 +22766TIP3 H222922 3.402 7.518 0.154 -1.9913 -0.0301 -0.1001 +22767TIP3 OH222923 9.468 5.797 0.015 -0.0029 0.5401 0.4885 +22767TIP3 H122924 9.422 5.816 0.097 1.4943 -0.7064 1.6773 +22767TIP3 H222925 9.470 5.702 0.010 1.7336 0.5681 0.0957 +22768TIP3 OH222926 5.791 1.605 1.132 -0.2759 0.2712 -0.4110 +22768TIP3 H122927 5.713 1.574 1.085 0.3941 -0.1381 -1.2745 +22768TIP3 H222928 5.840 1.525 1.151 0.1259 0.5636 -0.2103 +22769TIP3 OH222929 5.570 9.163 19.998 0.3350 0.0593 -0.4350 +22769TIP3 H122930 5.615 9.239 19.962 3.1560 -1.4599 -0.3964 +22769TIP3 H222931 5.573 9.097 19.929 -2.3556 -0.0288 -0.5979 +22770TIP3 OH222932 1.439 0.338 19.572 -0.1612 -0.0353 0.0644 +22770TIP3 H122933 1.515 0.292 19.608 -0.6775 0.8429 2.4901 +22770TIP3 H222934 1.477 0.407 19.517 0.8093 0.2638 1.0647 +22771TIP3 OH222935 1.691 10.650 20.822 -0.3961 -0.0586 0.2263 +22771TIP3 H122936 1.782 10.675 20.836 -0.9742 1.1842 2.3186 +22771TIP3 H222937 1.647 10.675 20.904 -2.9025 0.8835 -1.2915 +22772TIP3 OH222938 3.507 6.403 1.840 -0.8479 -0.1095 0.4143 +22772TIP3 H122939 3.509 6.448 1.756 -1.1838 0.1250 0.5299 +22772TIP3 H222940 3.415 6.381 1.854 -0.8678 0.2883 0.9447 +22773TIP3 OH222941 5.244 7.325 3.141 0.5193 0.2184 0.0400 +22773TIP3 H122942 5.263 7.322 3.234 -0.5189 0.0076 0.2574 +22773TIP3 H222943 5.203 7.241 3.122 1.0802 0.1018 -0.6958 +22774TIP3 OH222944 8.005 0.911 1.720 -0.1183 -0.0074 0.9750 +22774TIP3 H122945 8.067 0.975 1.686 -1.1670 -0.2146 -1.5693 +22774TIP3 H222946 7.919 0.950 1.705 -0.7319 -1.4788 0.4697 +22775TIP3 OH222947 8.340 5.036 0.819 0.1673 -0.1289 -0.1238 +22775TIP3 H122948 8.329 5.104 0.753 -0.1031 3.4994 3.3170 +22775TIP3 H222949 8.431 5.043 0.847 0.5339 -2.2413 -0.5870 +22776TIP3 OH222950 8.304 9.061 2.844 -0.8779 0.2018 0.0489 +22776TIP3 H122951 8.235 9.005 2.880 -1.6213 0.6923 -0.5656 +22776TIP3 H222952 8.323 9.023 2.759 0.1124 -0.3306 0.4965 +22777TIP3 OH222953 1.736 9.982 21.941 0.0125 -0.4582 -0.5054 +22777TIP3 H122954 1.681 9.942 22.008 2.4976 1.2735 2.8984 +22777TIP3 H222955 1.700 10.070 21.929 0.9199 0.0537 0.3911 +22778TIP3 OH222956 10.909 0.940 2.775 0.3317 -0.1394 -0.4232 +22778TIP3 H122957 10.893 0.895 2.692 -1.0357 -1.3149 0.4264 +22778TIP3 H222958 10.963 1.016 2.752 -1.5059 0.5959 -2.6664 +22779TIP3 OH222959 0.054 11.441 1.897 0.2065 -0.0199 0.4134 +22779TIP3 H122960 -0.026 11.488 1.921 0.0414 -0.0199 -0.1234 +22779TIP3 H222961 0.114 11.459 1.969 -0.4696 -0.5085 1.1180 +22780TIP3 OH222962 5.701 9.718 3.650 0.0707 -0.3696 0.0939 +22780TIP3 H122963 5.618 9.716 3.697 -1.0381 1.0711 -1.7003 +22780TIP3 H222964 5.714 9.810 3.627 1.4856 -0.7689 -0.8415 +22781TIP3 OH222965 6.047 5.205 1.019 -0.1381 -0.4398 -0.0862 +22781TIP3 H122966 6.006 5.122 0.999 1.5113 -1.0414 -1.2148 +22781TIP3 H222967 5.980 5.256 1.065 -1.5630 -1.9169 -0.4799 +22782TIP3 OH222968 0.450 6.198 2.554 -0.1867 0.1356 -0.8965 +22782TIP3 H122969 0.541 6.174 2.572 -0.5045 -0.9868 -0.6677 +22782TIP3 H222970 0.444 6.290 2.578 1.0704 0.4293 -1.6318 +22783TIP3 OH222971 2.254 1.038 1.488 -0.1670 0.3496 -0.4906 +22783TIP3 H122972 2.312 1.113 1.477 -0.1139 0.4775 0.5343 +22783TIP3 H222973 2.281 0.977 1.420 0.0990 1.0678 -1.0352 +22784TIP3 OH222974 9.675 5.852 0.254 0.5884 0.1255 0.1660 +22784TIP3 H122975 9.710 5.785 0.196 -1.0341 1.2158 -2.2321 +22784TIP3 H222976 9.722 5.932 0.230 -0.6030 0.7419 -0.1790 +22785TIP3 OH222977 2.720 4.481 21.557 -0.3410 -0.0366 0.0597 +22785TIP3 H122978 2.645 4.517 21.605 -0.2657 1.6207 -0.9731 +22785TIP3 H222979 2.707 4.510 21.467 -0.2163 -2.6422 -0.8831 +22786TIP3 OH222980 3.897 5.969 21.674 -0.1615 0.6423 -0.2350 +22786TIP3 H122981 3.880 5.950 21.766 0.1030 -0.1967 -0.3521 +22786TIP3 H222982 3.940 5.891 21.640 -0.5690 0.8010 -1.1608 +22787TIP3 OH222983 10.284 0.868 2.728 0.1505 0.1012 -0.0792 +22787TIP3 H122984 10.376 0.885 2.710 0.4178 -0.8057 0.3437 +22787TIP3 H222985 10.239 0.948 2.703 1.1481 0.8504 0.4601 +22788TIP3 OH222986 8.748 11.087 21.679 -0.7259 0.0137 0.2601 +22788TIP3 H122987 8.834 11.049 21.657 -0.0795 0.0780 2.4664 +22788TIP3 H222988 8.697 11.079 21.598 1.5505 0.5750 -1.3364 +22789TIP3 OH222989 5.119 9.982 20.687 -0.1605 -0.0112 0.0463 +22789TIP3 H122990 5.069 10.041 20.631 -1.4769 -2.0635 -1.0516 +22789TIP3 H222991 5.197 9.959 20.636 -1.0571 -1.3990 -0.7536 +22790TIP3 OH222992 10.375 2.724 21.745 0.2372 0.1794 -0.6567 +22790TIP3 H122993 10.320 2.753 21.817 -0.4686 -1.0901 -0.6557 +22790TIP3 H222994 10.464 2.743 21.773 -0.0968 0.7638 0.0396 +22791TIP3 OH222995 1.578 2.281 2.000 -0.1970 -0.1582 0.1696 +22791TIP3 H122996 1.552 2.213 2.062 -0.2712 -0.9918 -0.7519 +22791TIP3 H222997 1.630 2.235 1.934 1.2260 0.9759 0.4297 +22792TIP3 OH222998 10.839 1.962 21.259 -0.3109 0.2953 0.0924 +22792TIP3 H122999 10.876 1.976 21.346 -2.1900 -0.1126 1.0108 +22792TIP3 H223000 10.879 1.880 21.228 -0.0583 0.1391 0.8273 +22793TIP3 OH223001 8.393 0.233 1.499 0.3905 -0.0215 -0.1539 +22793TIP3 H123002 8.360 0.144 1.481 -0.3553 0.4277 -1.1304 +22793TIP3 H223003 8.473 0.240 1.447 1.0518 -0.4755 0.7699 +22794TIP3 OH223004 9.186 2.491 19.900 -0.5591 0.1251 -0.5128 +22794TIP3 H123005 9.218 2.428 19.836 -0.6879 -0.8609 0.3752 +22794TIP3 H223006 9.226 2.465 19.983 0.1840 1.8233 -0.3046 +22795TIP3 OH223007 9.821 1.954 19.560 0.1469 0.5388 -0.3291 +22795TIP3 H123008 9.860 1.870 19.533 -0.5499 0.2293 -0.4058 +22795TIP3 H223009 9.734 1.953 19.521 -1.0433 -0.0702 2.1276 +22796TIP3 OH223010 0.925 4.252 21.408 -0.2275 -0.4160 0.0528 +22796TIP3 H123011 0.864 4.232 21.480 -0.2989 0.9105 0.3734 +22796TIP3 H223012 0.987 4.178 21.409 0.2134 -0.0900 1.9529 +22797TIP3 OH223013 9.554 11.053 1.946 0.5787 0.2156 0.0771 +22797TIP3 H123014 9.466 11.051 1.909 0.7308 -0.6341 -0.2483 +22797TIP3 H223015 9.540 11.070 2.040 0.2711 4.9978 -0.5605 +22798TIP3 OH223016 8.880 9.832 0.727 0.2881 -0.1982 0.5241 +22798TIP3 H123017 8.900 9.907 0.671 -1.1387 0.4417 0.8384 +22798TIP3 H223018 8.804 9.791 0.686 -0.2909 -0.1857 1.5501 +22799TIP3 OH223019 1.592 2.628 2.524 -0.0310 0.5621 -0.0763 +22799TIP3 H123020 1.537 2.705 2.537 -0.4879 0.3192 -0.5433 +22799TIP3 H223021 1.561 2.564 2.588 -0.5509 0.2899 -0.5945 +22800TIP3 OH223022 9.032 0.119 2.391 -0.2720 -0.0603 -0.4031 +22800TIP3 H123023 9.067 0.067 2.318 1.4915 1.7070 -0.9276 +22800TIP3 H223024 9.098 0.110 2.460 0.5533 2.1133 -0.8369 +22801TIP3 OH223025 4.373 2.005 0.735 -0.0528 -0.3019 0.7918 +22801TIP3 H123026 4.416 1.922 0.715 0.2410 -0.0528 0.3350 +22801TIP3 H223027 4.326 1.990 0.816 1.5727 -0.3595 1.7720 +22802TIP3 OH223028 2.112 1.733 0.209 -0.1142 0.5988 -0.3162 +22802TIP3 H123029 2.149 1.755 0.124 -1.0142 0.0083 -0.8686 +22802TIP3 H223030 2.099 1.818 0.252 1.0008 0.8658 -0.4649 +22803TIP3 OH223031 5.119 2.977 1.152 -0.8137 0.1235 -0.4256 +22803TIP3 H123032 5.055 2.911 1.179 -1.9561 1.2408 -0.3082 +22803TIP3 H223033 5.204 2.938 1.173 -1.5347 -0.3970 1.7503 +22804TIP3 OH223034 2.403 1.927 0.376 0.5828 -0.4921 0.2276 +22804TIP3 H123035 2.431 1.910 0.286 -1.4258 -0.6252 -0.4325 +22804TIP3 H223036 2.402 1.841 0.418 1.7163 -0.4049 0.4685 +22805TIP3 OH223037 1.610 2.999 21.422 -0.2441 -0.3855 0.4420 +22805TIP3 H123038 1.593 3.012 21.328 0.8796 -2.0271 -0.0490 +22805TIP3 H223039 1.705 3.011 21.431 -0.6544 2.7622 2.0000 +22806TIP3 OH223040 6.430 4.597 2.343 -0.3791 0.2280 -0.1884 +22806TIP3 H123041 6.516 4.583 2.383 0.0737 1.6616 -0.6094 +22806TIP3 H223042 6.424 4.530 2.275 -0.1299 -0.6748 0.6604 +22807TIP3 OH223043 1.800 5.613 0.481 0.0794 -0.2198 0.3199 +22807TIP3 H123044 1.730 5.599 0.544 0.5049 2.3251 1.5143 +22807TIP3 H223045 1.881 5.604 0.532 0.5744 -1.1713 -0.5966 +22808TIP3 OH223046 4.450 7.086 21.153 0.3215 0.1052 0.3551 +22808TIP3 H123047 4.363 7.053 21.175 -0.0193 0.9931 0.3636 +22808TIP3 H223048 4.456 7.171 21.197 0.9896 0.2941 -0.0763 +22809TIP3 OH223049 6.842 6.250 3.017 -0.2569 -0.1354 0.2707 +22809TIP3 H123050 6.810 6.273 2.929 1.6408 1.8450 0.0083 +22809TIP3 H223051 6.884 6.330 3.048 3.2353 -2.0622 1.0641 +22810TIP3 OH223052 0.033 9.200 19.240 -0.8307 0.5177 -0.0482 +22810TIP3 H123053 0.038 9.106 19.222 0.3071 0.4412 0.5492 +22810TIP3 H223054 0.124 9.228 19.244 -1.1574 1.8388 -1.0756 +22811TIP3 OH223055 3.196 8.911 18.910 -0.4829 -0.3022 -0.4292 +22811TIP3 H123056 3.126 8.913 18.975 -0.0202 3.5542 0.2206 +22811TIP3 H223057 3.274 8.884 18.958 -0.6438 0.0010 0.0054 +22812TIP3 OH223058 3.624 11.426 20.606 -0.4096 0.3244 -0.6779 +22812TIP3 H123059 3.556 11.367 20.639 -0.4672 0.3359 -0.7742 +22812TIP3 H223060 3.703 11.401 20.653 -0.6623 0.8823 0.0773 +22813TIP3 OH223061 7.126 4.590 20.809 0.2386 -0.3448 -0.1695 +22813TIP3 H123062 7.211 4.557 20.840 0.3764 0.6611 0.5621 +22813TIP3 H223063 7.095 4.646 20.880 0.4905 1.9352 -1.7440 +22814TIP3 OH223064 6.232 6.382 20.771 0.2316 0.2561 0.0746 +22814TIP3 H123065 6.316 6.342 20.748 -0.1556 -0.7815 0.4104 +22814TIP3 H223066 6.235 6.469 20.731 1.1177 -0.0884 -0.6367 +22815TIP3 OH223067 2.269 3.305 0.644 -0.4132 0.3172 -0.2535 +22815TIP3 H123068 2.334 3.367 0.678 -1.8341 1.5215 0.3303 +22815TIP3 H223069 2.255 3.244 0.717 0.2546 -0.1355 -0.4878 +22816TIP3 OH223070 2.370 7.642 19.694 -0.3193 0.5734 -0.3452 +22816TIP3 H123071 2.277 7.621 19.700 -0.5523 1.3375 -1.1407 +22816TIP3 H223072 2.391 7.683 19.778 -0.4737 -0.4062 0.1926 +22817TIP3 OH223073 6.198 5.663 2.924 0.3842 0.4135 0.0738 +22817TIP3 H123074 6.192 5.568 2.925 -0.9104 0.4599 -0.6219 +22817TIP3 H223075 6.120 5.692 2.876 0.2455 1.8655 1.0855 +22818TIP3 OH223076 7.520 8.510 22.343 -0.2905 0.1019 -0.4282 +22818TIP3 H123077 7.502 8.479 22.255 2.0875 1.0337 -1.3157 +22818TIP3 H223078 7.439 8.491 22.392 -0.9277 -2.3059 -2.2354 +22819TIP3 OH223079 0.733 6.102 1.635 0.2297 0.0392 -0.4423 +22819TIP3 H123080 0.721 6.139 1.722 1.9490 -0.3520 -0.0022 +22819TIP3 H223081 0.763 6.012 1.651 -1.3361 -0.7087 -1.4622 +22820TIP3 OH223082 7.672 11.462 0.008 0.2165 -0.0272 0.2623 +22820TIP3 H123083 7.639 11.399 0.072 -0.1997 0.2756 0.3496 +22820TIP3 H223084 7.624 11.542 0.026 -0.7111 -0.2265 -1.1268 +22821TIP3 OH223085 4.751 1.516 3.880 -0.4423 0.3884 0.4685 +22821TIP3 H123086 4.686 1.481 3.820 -0.6350 0.3909 0.6773 +22821TIP3 H223087 4.834 1.478 3.850 -0.5605 0.2649 0.2987 +22822TIP3 OH223088 4.462 10.139 2.852 -0.3696 0.4505 -0.1603 +22822TIP3 H123089 4.528 10.074 2.830 -1.4328 -0.1326 -1.7946 +22822TIP3 H223090 4.505 10.198 2.914 1.6712 0.1180 -1.2005 +22823TIP3 OH223091 6.537 8.959 21.232 0.2192 -0.6510 0.0599 +22823TIP3 H123092 6.456 8.908 21.231 -0.6517 0.6834 0.0940 +22823TIP3 H223093 6.509 9.049 21.214 1.7007 -0.1635 0.0513 +22824TIP3 OH223094 3.642 2.461 22.275 0.1489 0.3814 -0.1333 +22824TIP3 H123095 3.666 2.445 22.366 -0.4059 0.7827 0.0897 +22824TIP3 H223096 3.613 2.375 22.242 -1.2707 0.5662 0.5780 +22825TIP3 OH223097 11.308 3.310 3.667 -0.5079 0.1890 0.1117 +22825TIP3 H123098 11.264 3.260 3.598 -0.3791 -0.6105 0.5866 +22825TIP3 H223099 11.401 3.293 3.653 -0.5427 -1.6836 1.6714 +22826TIP3 OH223100 9.487 3.939 2.733 0.4195 -0.1687 0.5216 +22826TIP3 H123101 9.394 3.934 2.712 0.2987 -0.7822 1.1465 +22826TIP3 H223102 9.521 4.011 2.679 -0.3758 -0.0593 0.1602 +22827TIP3 OH223103 1.254 10.816 21.761 0.1009 -0.2215 0.0333 +22827TIP3 H123104 1.332 10.843 21.712 0.5399 -0.0338 0.8112 +22827TIP3 H223105 1.181 10.832 21.701 0.5779 0.4494 -0.3850 +22828TIP3 OH223106 7.168 7.539 22.378 0.2567 0.7138 0.7915 +22828TIP3 H123107 7.099 7.482 22.412 0.2455 1.1051 1.4372 +22828TIP3 H223108 7.201 7.493 22.301 -2.8867 1.9863 -1.5057 +22829TIP3 OH223109 4.055 5.760 0.284 -0.0219 0.1257 0.3949 +22829TIP3 H123110 4.131 5.813 0.259 0.0466 -0.4015 -0.5723 +22829TIP3 H223111 4.093 5.677 0.315 -0.1113 0.7153 2.2001 +22830TIP3 OH223112 1.772 4.359 3.060 -0.0610 0.4938 -0.5381 +22830TIP3 H123113 1.792 4.413 3.137 1.3901 -1.8189 0.8128 +22830TIP3 H223114 1.681 4.333 3.072 0.4044 -0.5493 0.8960 +22831TIP3 OH223115 1.771 5.492 21.382 -0.5099 -0.0003 0.5230 +22831TIP3 H123116 1.772 5.451 21.468 2.6520 -1.3886 -0.0089 +22831TIP3 H223117 1.854 5.539 21.377 -0.3637 -0.3662 -1.9107 +22832TIP3 OH223118 1.772 1.191 22.218 0.4527 -0.8289 -0.1851 +22832TIP3 H123119 1.715 1.209 22.143 -1.5998 -0.7347 1.3447 +22832TIP3 H223120 1.735 1.114 22.259 1.0321 -0.3687 1.2518 +22833TIP3 OH223121 8.662 10.459 3.825 0.2114 0.1648 0.4256 +22833TIP3 H123122 8.640 10.490 3.913 -3.5463 1.5457 -0.7956 +22833TIP3 H223123 8.584 10.413 3.796 1.3972 -0.3897 -2.1652 +22834TIP3 OH223124 0.707 0.285 21.614 -0.3164 0.4170 0.2262 +22834TIP3 H123125 0.717 0.303 21.708 -0.5302 -1.7580 0.7171 +22834TIP3 H223126 0.784 0.324 21.574 0.0011 1.0069 1.3510 +22835TIP3 OH223127 2.066 6.060 2.591 0.1164 -0.4451 -0.3051 +22835TIP3 H123128 2.039 6.004 2.664 -2.2607 0.1762 -0.6257 +22835TIP3 H223129 2.091 6.143 2.632 -1.1951 -0.1037 -0.1779 +22836TIP3 OH223130 0.582 2.390 1.342 -0.2531 -0.4724 0.5279 +22836TIP3 H123131 0.643 2.372 1.414 -0.1587 -1.5032 0.2116 +22836TIP3 H223132 0.592 2.484 1.325 -1.1584 0.0785 2.6506 +22837TIP3 OH223133 9.765 2.817 1.299 -0.7531 -0.3270 -0.7914 +22837TIP3 H123134 9.705 2.889 1.278 -0.4925 -0.0589 -0.6293 +22837TIP3 H223135 9.809 2.798 1.216 0.2910 0.7442 -0.5151 +22838TIP3 OH223136 6.848 5.309 2.070 -0.0682 0.4861 0.3553 +22838TIP3 H123137 6.884 5.381 2.123 -1.0345 0.6161 0.8438 +22838TIP3 H223138 6.926 5.266 2.033 0.6750 -0.0704 2.4522 +22839TIP3 OH223139 6.303 6.787 2.714 -0.5939 0.5440 0.4800 +22839TIP3 H123140 6.208 6.786 2.716 -0.6970 0.3085 -1.8748 +22839TIP3 H223141 6.327 6.879 2.723 -0.9353 0.4833 2.4119 +22840TIP3 OH223142 9.601 3.102 4.367 0.0289 -0.0083 0.0870 +22840TIP3 H123143 9.618 3.016 4.407 -2.3205 -0.4021 0.4023 +22840TIP3 H223144 9.508 3.117 4.382 0.4772 2.8721 0.4994 +22841TIP3 OH223145 9.902 9.776 0.713 0.3299 -0.4281 0.5865 +22841TIP3 H123146 9.971 9.839 0.736 -0.6471 0.6020 0.7764 +22841TIP3 H223147 9.948 9.707 0.666 1.3804 0.6713 -0.0679 +22842TIP3 OH223148 7.177 8.098 0.933 0.1912 -0.5565 -0.3486 +22842TIP3 H123149 7.113 8.165 0.907 1.0743 0.3246 -0.3067 +22842TIP3 H223150 7.259 8.126 0.892 1.1551 -0.2429 1.6426 +22843TIP3 OH223151 1.602 11.316 0.106 0.4759 -0.1340 -0.0482 +22843TIP3 H123152 1.548 11.241 0.082 -0.7722 0.8489 -0.4559 +22843TIP3 H223153 1.590 11.378 0.034 -0.7406 1.5621 1.5131 +22844TIP3 OH223154 1.613 10.658 3.317 -0.3431 -0.2956 0.3437 +22844TIP3 H123155 1.642 10.571 3.289 0.5076 -0.4221 1.5021 +22844TIP3 H223156 1.622 10.655 3.413 1.8175 1.7591 0.3061 +22845TIP3 OH223157 10.780 1.344 21.118 -0.1798 0.3361 -0.4021 +22845TIP3 H123158 10.783 1.249 21.117 0.7894 0.3395 0.5916 +22845TIP3 H223159 10.872 1.371 21.111 -0.3539 1.1721 0.3508 +22846TIP3 OH223160 7.556 2.791 19.690 0.5328 0.3379 -0.3441 +22846TIP3 H123161 7.518 2.795 19.778 1.7649 0.7991 0.1832 +22846TIP3 H223162 7.650 2.788 19.705 0.7382 -0.2157 -1.6405 +22847TIP3 OH223163 0.433 10.742 18.347 -0.2211 -0.1296 -0.2746 +22847TIP3 H123164 0.508 10.683 18.346 0.0033 0.0534 1.6192 +22847TIP3 H223165 0.453 10.808 18.280 1.1272 -0.3192 -0.0880 +22848TIP3 OH223166 7.706 0.312 1.338 0.4147 0.8236 0.1814 +22848TIP3 H123167 7.692 0.407 1.336 0.3503 0.8166 0.2799 +22848TIP3 H223168 7.693 0.284 1.247 -0.6788 0.7532 0.3459 +22849TIP3 OH223169 2.013 11.325 21.092 0.2532 -0.0595 -0.0785 +22849TIP3 H123170 2.000 11.277 21.174 1.4578 -1.9169 -0.9172 +22849TIP3 H223171 2.069 11.398 21.117 2.3307 -1.7355 0.4844 +22850TIP3 OH223172 4.185 0.311 19.898 0.2002 -0.4626 -0.0199 +22850TIP3 H123173 4.265 0.262 19.915 0.4499 0.4479 1.6876 +22850TIP3 H223174 4.131 0.298 19.976 -0.3603 0.7097 -0.1791 +22851TIP3 OH223175 7.062 6.083 4.562 0.1727 -0.0989 0.3293 +22851TIP3 H123176 6.967 6.081 4.573 0.1582 -1.2901 0.0675 +22851TIP3 H223177 7.096 6.020 4.625 0.6772 -0.7770 -0.5961 +22852TIP3 OH223178 8.958 6.642 2.183 0.2053 -0.0741 -0.1580 +22852TIP3 H123179 9.011 6.617 2.108 -0.8604 0.1950 -1.0370 +22852TIP3 H223180 8.879 6.681 2.145 -0.0255 0.7675 1.1144 +22853TIP3 OH223181 11.331 7.491 20.443 -0.0569 0.2938 0.5046 +22853TIP3 H123182 11.254 7.542 20.417 1.2166 2.0518 -0.0052 +22853TIP3 H223183 11.302 7.400 20.438 -1.2103 0.7031 -2.8483 +22854TIP3 OH223184 7.518 0.432 20.419 0.6487 0.1617 0.0537 +22854TIP3 H123185 7.505 0.352 20.369 0.1095 0.7484 -0.7719 +22854TIP3 H223186 7.612 0.444 20.422 0.8839 -1.6495 2.0604 +22855TIP3 OH223187 7.595 8.403 1.902 -0.1538 -0.0071 0.2364 +22855TIP3 H123188 7.577 8.309 1.898 -1.8549 0.2940 0.3042 +22855TIP3 H223189 7.537 8.442 1.837 -0.9880 1.1816 1.6271 +22856TIP3 OH223190 9.610 8.227 1.395 0.2762 0.0828 -0.2407 +22856TIP3 H123191 9.619 8.190 1.483 0.8786 0.5873 -0.0848 +22856TIP3 H223192 9.617 8.151 1.337 0.8588 -0.1318 0.1037 +22857TIP3 OH223193 1.613 10.988 1.648 -0.0535 0.1434 -0.2748 +22857TIP3 H123194 1.596 11.081 1.664 0.1415 0.0834 0.3166 +22857TIP3 H223195 1.527 10.950 1.632 -0.1957 0.3317 0.0207 +22858TIP3 OH223196 7.774 7.657 20.061 0.0640 -0.5904 -0.1259 +22858TIP3 H123197 7.863 7.624 20.057 0.5523 0.4287 1.2839 +22858TIP3 H223198 7.763 7.706 19.980 1.9435 1.8479 0.9374 +22859TIP3 OH223199 5.681 3.672 22.249 0.7988 -0.4756 0.3645 +22859TIP3 H123200 5.684 3.755 22.200 1.8732 -0.6389 0.1278 +22859TIP3 H223201 5.759 3.624 22.220 0.3106 -1.4803 0.6707 +22860TIP3 OH223202 8.496 8.053 3.039 0.1518 0.0425 0.1867 +22860TIP3 H123203 8.428 8.038 3.105 0.9886 -0.1946 1.0184 +22860TIP3 H223204 8.450 8.092 2.965 -0.5902 1.8217 1.5043 +22861TIP3 OH223205 3.274 2.923 2.908 0.4378 1.5647 0.2945 +22861TIP3 H123206 3.180 2.933 2.895 0.0237 -1.5065 0.1160 +22861TIP3 H223207 3.284 2.913 3.003 0.4991 1.3064 0.2615 +22862TIP3 OH223208 7.906 7.464 3.511 -0.1474 0.5979 0.2965 +22862TIP3 H123209 7.854 7.460 3.430 0.6652 0.5433 -0.2327 +22862TIP3 H223210 7.997 7.462 3.481 0.3238 -3.6082 1.3130 +22863TIP3 OH223211 7.012 5.451 2.506 0.2168 0.0844 0.7083 +22863TIP3 H123212 7.099 5.450 2.547 1.3555 1.8689 -1.4653 +22863TIP3 H223213 6.965 5.521 2.551 1.3421 1.8080 -0.6652 +22864TIP3 OH223214 10.268 9.002 3.963 0.1024 0.0509 0.3448 +22864TIP3 H123215 10.322 9.017 3.885 -1.8116 0.1984 -1.0487 +22864TIP3 H223216 10.322 8.946 4.019 3.0098 2.8720 0.6344 +22865TIP3 OH223217 10.492 0.696 0.483 -0.2289 -0.4206 -0.0630 +22865TIP3 H123218 10.462 0.628 0.423 -0.3974 -0.3310 -0.0809 +22865TIP3 H223219 10.588 0.688 0.482 -0.2895 -1.6415 1.0712 +22866TIP3 OH223220 6.590 6.007 22.141 0.5348 -0.7632 -0.7680 +22866TIP3 H123221 6.565 6.072 22.075 -1.2470 2.0573 2.4114 +22866TIP3 H223222 6.510 5.958 22.158 0.5780 -0.4836 0.2876 +22867TIP3 OH223223 7.034 1.180 21.954 -0.1817 -0.2116 -0.5698 +22867TIP3 H123224 7.064 1.270 21.951 0.9655 -0.5180 0.6077 +22867TIP3 H223225 7.062 1.142 21.871 -1.4322 0.7074 -1.4485 +22868TIP3 OH223226 9.167 1.574 0.612 0.0499 0.7704 0.3348 +22868TIP3 H123227 9.203 1.660 0.590 4.1253 -0.7939 -0.0186 +22868TIP3 H223228 9.193 1.560 0.703 -2.4354 0.6508 1.1024 +22869TIP3 OH223229 6.700 5.309 3.203 -0.1932 0.0160 0.4078 +22869TIP3 H123230 6.697 5.230 3.150 -1.3446 -0.6521 1.3970 +22869TIP3 H223231 6.663 5.377 3.147 0.1690 -0.3060 -0.2195 +22870TIP3 OH223232 9.206 3.789 0.801 0.1143 -0.1433 0.2285 +22870TIP3 H123233 9.246 3.820 0.720 1.6000 -1.9581 0.2003 +22870TIP3 H223234 9.280 3.757 0.854 -1.0584 -1.3789 1.2033 +22871TIP3 OH223235 5.600 1.765 22.022 -0.3106 0.3399 -0.0852 +22871TIP3 H123236 5.565 1.815 22.095 -1.5088 0.7413 -0.8978 +22871TIP3 H223237 5.618 1.832 21.955 -0.3439 -0.1369 -0.5734 +22872TIP3 OH223238 9.631 2.633 1.719 -0.0869 -0.3668 -0.2262 +22872TIP3 H123239 9.576 2.571 1.767 2.3212 -1.3184 1.5284 +22872TIP3 H223240 9.715 2.631 1.766 1.1307 1.7482 -2.1369 +22873TIP3 OH223241 9.408 6.313 1.349 0.4673 0.2734 0.0918 +22873TIP3 H123242 9.498 6.306 1.382 0.9642 -1.0475 -1.4125 +22873TIP3 H223243 9.362 6.238 1.387 0.7797 -0.6676 -1.2797 +22874TIP3 OH223244 6.261 3.701 2.223 -0.2596 0.2007 -0.1092 +22874TIP3 H123245 6.266 3.784 2.269 0.0612 -0.0076 0.2325 +22874TIP3 H223246 6.263 3.634 2.292 3.3685 -0.2604 -0.4474 +22875TIP3 OH223247 7.522 2.147 0.726 0.1568 -0.0099 0.2094 +22875TIP3 H123248 7.430 2.173 0.731 0.6422 1.7210 0.7940 +22875TIP3 H223249 7.547 2.129 0.816 0.3818 -0.5810 0.0393 +22876TIP3 OH223250 4.406 0.455 0.455 0.0587 -0.5098 -0.4895 +22876TIP3 H123251 4.431 0.522 0.518 -0.8438 -0.4493 -0.1937 +22876TIP3 H223252 4.473 0.461 0.386 0.8152 -0.3017 0.2445 +22877TIP3 OH223253 9.471 4.347 20.330 -0.2036 0.2982 -0.0600 +22877TIP3 H123254 9.400 4.305 20.379 -0.3638 -0.1952 -0.7038 +22877TIP3 H223255 9.429 4.375 20.248 0.4122 -0.2874 -0.5861 +22878TIP3 OH223256 10.114 4.141 0.397 0.4874 0.1328 -0.1627 +22878TIP3 H123257 10.131 4.128 0.304 0.6016 -1.6053 0.0660 +22878TIP3 H223258 10.020 4.158 0.402 0.6714 1.3607 -0.6824 +22879TIP3 OH223259 6.911 8.133 3.739 -0.6255 -0.3418 -0.5925 +22879TIP3 H123260 6.873 8.062 3.790 0.5477 0.2610 1.2392 +22879TIP3 H223261 6.952 8.090 3.664 0.1170 -1.6196 0.5068 +22880TIP3 OH223262 2.990 1.826 22.083 -0.3785 0.1241 0.1966 +22880TIP3 H123263 3.081 1.807 22.103 -0.5352 -0.1865 0.6478 +22880TIP3 H223264 2.940 1.762 22.135 -0.8522 0.3306 0.0068 +22881TIP3 OH223265 6.083 4.170 1.773 0.2133 -0.0534 -0.1760 +22881TIP3 H123266 5.994 4.202 1.761 -0.6331 -2.0444 0.3289 +22881TIP3 H223267 6.088 4.146 1.865 1.6286 0.9406 0.0456 +22882TIP3 OH223268 5.653 3.422 1.982 -0.0586 -0.5820 -0.4063 +22882TIP3 H123269 5.709 3.499 1.968 -0.6247 0.6189 2.8884 +22882TIP3 H223270 5.702 3.368 2.044 -1.4010 -0.8060 0.5026 +22883TIP3 OH223271 6.017 8.642 20.989 -0.6610 0.2267 0.4481 +22883TIP3 H123272 6.053 8.555 20.972 0.1136 0.6779 -0.3055 +22883TIP3 H223273 5.945 8.627 21.051 -0.1751 -0.8731 0.7639 +22884TIP3 OH223274 7.493 9.470 3.658 -0.0151 0.0235 0.0520 +22884TIP3 H123275 7.585 9.442 3.660 0.1136 0.4493 2.1151 +22884TIP3 H223276 7.494 9.549 3.605 0.5399 -0.7819 -1.1832 +22885TIP3 OH223277 3.672 6.552 20.815 0.1814 -0.4597 -0.0852 +22885TIP3 H123278 3.619 6.475 20.796 -0.9872 -0.2697 2.1755 +22885TIP3 H223279 3.748 6.543 20.757 -1.7636 -1.2537 -2.7134 +22886TIP3 OH223280 0.096 10.794 1.453 0.3100 0.2244 0.1078 +22886TIP3 H123281 0.137 10.736 1.516 -0.5307 -2.7805 -1.8738 +22886TIP3 H223282 0.169 10.831 1.402 0.8166 0.2489 0.8457 +22887TIP3 OH223283 0.948 3.085 0.145 -0.4858 -0.3457 1.0487 +22887TIP3 H123284 1.004 3.161 0.157 0.0932 -0.6717 0.4464 +22887TIP3 H223285 0.896 3.105 0.067 -0.2697 -0.6018 0.8377 +22888TIP3 OH223286 8.323 6.005 22.421 -0.0244 -0.8703 0.1489 +22888TIP3 H123287 8.239 5.981 22.459 -0.8564 -1.6920 -2.0628 +22888TIP3 H223288 8.367 5.922 22.404 0.9980 -0.4678 0.6932 +22889TIP3 OH223289 5.797 8.185 19.430 0.0486 -0.1524 -0.3555 +22889TIP3 H123290 5.724 8.247 19.424 0.3906 0.4089 0.9260 +22889TIP3 H223291 5.853 8.222 19.498 0.0855 -2.0577 0.7072 +22890TIP3 OH223292 4.131 7.730 19.994 0.1649 0.1538 -0.3731 +22890TIP3 H123293 4.108 7.768 20.079 1.5609 -1.2715 0.7064 +22890TIP3 H223294 4.088 7.645 19.994 0.1549 0.1546 -1.1177 +22891TIP3 OH223295 6.862 9.680 1.229 -0.2563 -0.6727 -0.0462 +22891TIP3 H123296 6.800 9.710 1.295 0.4804 -0.9263 0.7797 +22891TIP3 H223297 6.808 9.641 1.161 -1.2174 1.8598 -0.8565 +22892TIP3 OH223298 9.446 11.323 19.443 -0.0055 -0.1235 0.1771 +22892TIP3 H123299 9.494 11.361 19.369 1.4544 0.2958 1.3010 +22892TIP3 H223300 9.456 11.387 19.513 -4.8674 1.5546 -0.3011 +22893TIP3 OH223301 10.545 5.257 21.279 -0.6794 0.3576 -0.4975 +22893TIP3 H123302 10.574 5.339 21.319 -0.6376 0.5802 -0.9769 +22893TIP3 H223303 10.535 5.196 21.353 0.7535 0.3416 -0.2954 +22894TIP3 OH223304 9.499 7.267 3.591 0.2721 0.6564 -0.7799 +22894TIP3 H123305 9.552 7.240 3.666 -1.7455 1.7904 1.1927 +22894TIP3 H223306 9.506 7.195 3.529 1.1153 -0.8590 0.9937 +22895TIP3 OH223307 10.566 4.804 19.644 0.1713 0.4530 -0.3692 +22895TIP3 H123308 10.642 4.749 19.626 0.7789 0.9566 0.5601 +22895TIP3 H223309 10.501 4.776 19.580 0.5780 -1.0914 -0.1644 +22896TIP3 OH223310 10.396 2.739 20.303 0.3901 0.6196 0.8500 +22896TIP3 H123311 10.315 2.785 20.325 0.4295 0.5680 1.1065 +22896TIP3 H223312 10.368 2.658 20.261 0.3306 1.4121 -0.6925 +22897TIP3 OH223313 1.542 11.399 21.319 -0.7930 0.7022 -0.1471 +22897TIP3 H123314 1.608 11.428 21.383 1.6689 -5.0082 0.4878 +22897TIP3 H223315 1.587 11.404 21.235 -0.3959 -0.7822 -0.0497 +22898TIP3 OH223316 2.310 4.503 21.024 -0.6760 1.0972 -0.5519 +22898TIP3 H123317 2.281 4.413 21.038 -0.9755 1.3506 0.6044 +22898TIP3 H223318 2.246 4.556 21.072 1.0768 1.7303 1.2563 +22899TIP3 OH223319 2.893 10.418 1.655 -0.2929 0.0598 -0.7624 +22899TIP3 H123320 2.947 10.385 1.584 -0.5599 -1.0989 -0.4530 +22899TIP3 H223321 2.807 10.432 1.616 -0.5727 -1.0409 -0.5924 +22900TIP3 OH223322 10.860 1.986 21.978 0.3450 -0.3842 0.6097 +22900TIP3 H123323 10.863 2.026 21.892 -0.2349 0.2481 0.8802 +22900TIP3 H223324 10.864 2.060 22.039 0.9425 -0.8341 1.1294 +22901TIP3 OH223325 2.013 7.591 20.346 -0.9184 0.2648 -0.0320 +22901TIP3 H123326 1.998 7.665 20.288 -0.1050 1.3086 1.0396 +22901TIP3 H223327 1.926 7.562 20.372 -1.2239 1.5785 0.4310 +22902TIP3 OH223328 7.925 2.160 1.226 -0.4776 0.3294 0.2600 +22902TIP3 H123329 7.925 2.132 1.317 0.9608 2.0068 0.8192 +22902TIP3 H223330 8.015 2.187 1.209 0.0459 -2.4456 -2.5116 +22903TIP3 OH223331 0.240 10.236 2.151 0.3636 0.1138 0.3073 +22903TIP3 H123332 0.322 10.216 2.197 -0.0076 -1.9519 0.1910 +22903TIP3 H223333 0.179 10.259 2.220 0.2256 -1.4780 0.7691 +22904TIP3 OH223334 7.251 3.858 19.819 0.2019 -0.7087 -0.0261 +22904TIP3 H123335 7.204 3.827 19.896 -1.9903 0.3456 -0.8653 +22904TIP3 H223336 7.211 3.813 19.745 -0.5069 1.2360 -0.9018 +22905TIP3 OH223337 6.735 0.937 20.084 0.4292 -0.4444 -0.5442 +22905TIP3 H123338 6.745 0.894 20.169 0.4784 0.6744 0.0362 +22905TIP3 H223339 6.824 0.951 20.053 0.4136 -0.6970 -0.7110 +22906TIP3 OH223340 3.092 4.240 0.380 0.1809 0.5798 -0.3629 +22906TIP3 H123341 3.030 4.303 0.342 -0.6573 -1.0570 -1.8676 +22906TIP3 H223342 3.039 4.186 0.439 0.8670 1.1808 0.8345 +22907TIP3 OH223343 8.436 8.394 18.906 0.2572 0.3975 0.0460 +22907TIP3 H123344 8.431 8.402 19.001 -0.3359 -0.1657 0.0650 +22907TIP3 H223345 8.358 8.345 18.881 0.9377 -0.3856 -0.6266 +22908TIP3 OH223346 9.713 8.088 19.906 0.1049 0.5712 -0.4885 +22908TIP3 H123347 9.662 8.008 19.922 -0.3519 0.8644 -0.4616 +22908TIP3 H223348 9.649 8.159 19.912 0.3809 0.8901 -1.1451 +22909TIP3 OH223349 10.635 6.617 1.206 -0.0388 -0.1677 0.0919 +22909TIP3 H123350 10.711 6.558 1.214 -1.3337 -2.2315 -1.8048 +22909TIP3 H223351 10.646 6.658 1.120 -1.4697 -1.1685 -0.6046 +22910TIP3 OH223352 8.390 6.905 2.612 0.5261 -0.5777 0.7378 +22910TIP3 H123353 8.439 6.836 2.568 0.2587 -0.5331 0.3735 +22910TIP3 H223354 8.448 6.935 2.682 1.1419 -0.3263 0.1299 +22911TIP3 OH223355 4.332 8.404 20.756 -0.1512 0.0208 0.2221 +22911TIP3 H123356 4.285 8.337 20.706 0.4238 0.7917 -1.4225 +22911TIP3 H223357 4.299 8.487 20.723 1.6410 0.5671 -0.3161 +22912TIP3 OH223358 1.602 0.620 19.912 -0.4976 1.1387 -0.3695 +22912TIP3 H123359 1.595 0.692 19.974 -1.0294 1.8229 -1.1938 +22912TIP3 H223360 1.629 0.661 19.830 -0.1338 0.3043 -0.6818 +22913TIP3 OH223361 5.890 8.472 0.144 -0.2284 -0.3402 -0.8587 +22913TIP3 H123362 5.945 8.549 0.161 0.6026 -0.9723 -0.5832 +22913TIP3 H223363 5.862 8.443 0.231 -0.0369 -0.7050 -0.9179 +22914TIP3 OH223364 2.544 6.304 21.658 -0.2234 -0.4870 -0.2871 +22914TIP3 H123365 2.532 6.348 21.573 -1.7283 -0.2572 0.0102 +22914TIP3 H223366 2.517 6.213 21.641 -0.3931 -0.4724 -0.0997 +22915TIP3 OH223367 8.042 7.526 2.024 0.5538 -0.1012 0.0358 +22915TIP3 H123368 8.044 7.562 2.113 0.6144 0.5116 -0.2054 +22915TIP3 H223369 8.133 7.532 1.994 0.1432 2.1894 -1.0145 +22916TIP3 OH223370 6.217 2.161 2.109 -0.4243 -0.5477 -0.4294 +22916TIP3 H123371 6.295 2.124 2.067 -0.8828 -0.1261 -1.7156 +22916TIP3 H223372 6.245 2.184 2.197 1.3201 0.9595 -1.3189 +22917TIP3 OH223373 10.489 8.451 3.919 0.0130 -0.4934 -0.5085 +22917TIP3 H123374 10.414 8.492 3.875 -0.4214 -1.5997 -0.8318 +22917TIP3 H223375 10.477 8.357 3.904 0.1605 -0.8687 1.5072 +22918TIP3 OH223376 3.664 1.277 20.208 0.0652 0.4882 -0.2190 +22918TIP3 H123377 3.725 1.349 20.221 -0.5393 0.8676 0.6257 +22918TIP3 H223378 3.610 1.304 20.134 0.8612 0.1826 -0.9199 +22919TIP3 OH223379 10.550 7.394 4.049 -0.3856 0.0365 0.2777 +22919TIP3 H123380 10.587 7.309 4.072 -0.3984 0.2851 1.2802 +22919TIP3 H223381 10.591 7.455 4.111 0.8852 1.0543 -1.4658 +22920TIP3 OH223382 1.590 11.402 3.025 -0.2204 -0.3886 -0.0780 +22920TIP3 H123383 1.537 11.346 3.082 -0.4006 -0.3998 -0.2578 +22920TIP3 H223384 1.545 11.486 3.026 -1.5240 -1.0017 -2.0203 +22921TIP3 OH223385 3.202 10.661 21.633 -0.1669 0.0429 0.1893 +22921TIP3 H123386 3.281 10.706 21.604 0.2714 -0.3952 0.6692 +22921TIP3 H223387 3.234 10.593 21.693 -0.7605 -1.1285 -0.7554 +22922TIP3 OH223388 6.829 1.289 21.804 0.1110 -0.3242 0.1614 +22922TIP3 H123389 6.861 1.234 21.875 3.2092 1.4641 0.3423 +22922TIP3 H223390 6.861 1.377 21.825 -2.5490 1.1193 -1.3277 +22923TIP3 OH223391 5.602 1.038 20.279 0.0569 0.1559 0.0733 +22923TIP3 H123392 5.562 0.951 20.284 0.6052 -0.1195 -0.2733 +22923TIP3 H223393 5.654 1.036 20.199 -0.3114 0.9688 -0.2010 +22924TIP3 OH223394 6.174 9.276 0.218 0.1715 0.3257 -0.2490 +22924TIP3 H123395 6.182 9.228 0.136 2.7791 0.8982 -0.4370 +22924TIP3 H223396 6.117 9.222 0.273 -0.5271 -0.7365 -1.9485 +22925TIP3 OH223397 6.639 5.540 20.064 0.3550 0.1534 -0.2708 +22925TIP3 H123398 6.617 5.512 19.975 1.5032 0.4239 -0.6552 +22925TIP3 H223399 6.570 5.502 20.119 0.8604 -1.9428 -0.9902 +22926TIP3 OH223400 10.737 5.990 3.395 0.1126 0.3189 -0.3029 +22926TIP3 H123401 10.672 5.923 3.416 0.5308 -0.2023 -0.6585 +22926TIP3 H223402 10.685 6.069 3.376 -0.3790 0.1213 0.1778 +22927TIP3 OH223403 6.421 11.366 19.070 0.3319 0.2759 -0.0620 +22927TIP3 H123404 6.380 11.446 19.105 0.7806 -0.0175 1.1883 +22927TIP3 H223405 6.504 11.359 19.117 1.8881 0.8590 -2.5524 +22928TIP3 OH223406 0.136 9.380 0.672 -0.1761 0.5144 -0.2378 +22928TIP3 H123407 0.221 9.420 0.656 0.6933 0.0694 2.7218 +22928TIP3 H223408 0.155 9.287 0.683 -1.2955 0.1646 -1.1357 +22929TIP3 OH223409 0.331 7.636 1.013 -0.3433 -0.0086 -0.2869 +22929TIP3 H123410 0.421 7.602 1.021 0.5915 2.4801 0.9210 +22929TIP3 H223411 0.334 7.692 0.936 -0.8586 0.1041 -0.2245 +22930TIP3 OH223412 8.028 0.320 20.024 0.4436 -0.0106 1.0018 +22930TIP3 H123413 8.022 0.279 20.110 0.3207 -0.8707 0.5961 +22930TIP3 H223414 8.107 0.373 20.028 0.9569 -0.7820 1.3455 +22931TIP3 OH223415 8.282 9.218 22.136 -0.2449 -0.1272 -0.0350 +22931TIP3 H123416 8.318 9.262 22.059 0.8281 -0.2812 0.3645 +22931TIP3 H223417 8.292 9.283 22.206 -0.1340 -0.4242 0.2226 +22932TIP3 OH223418 3.245 1.088 19.290 0.3959 0.1809 -0.4386 +22932TIP3 H123419 3.167 1.095 19.345 0.6735 1.7941 -0.1950 +22932TIP3 H223420 3.224 1.018 19.228 -0.0616 -1.4613 1.4614 +22933TIP3 OH223421 7.595 7.809 21.831 0.1531 -0.3244 0.1018 +22933TIP3 H123422 7.585 7.812 21.736 -1.7516 -0.5976 0.2389 +22933TIP3 H223423 7.581 7.716 21.854 1.5647 -0.4358 0.5787 +22934TIP3 OH223424 8.684 3.695 19.414 0.1670 0.8248 0.2280 +22934TIP3 H123425 8.617 3.755 19.383 -0.0832 -0.1540 -1.2230 +22934TIP3 H223426 8.635 3.627 19.461 0.0634 -0.0971 -1.1636 +22935TIP3 OH223427 2.303 11.251 3.142 0.1651 0.0110 -0.5900 +22935TIP3 H123428 2.238 11.270 3.210 0.1855 0.6411 -0.7412 +22935TIP3 H223429 2.253 11.204 3.075 -0.3275 1.2033 -1.0750 +22936TIP3 OH223430 2.809 3.456 2.479 -0.5045 0.7000 -0.2715 +22936TIP3 H123431 2.756 3.484 2.554 -0.5428 2.1092 -0.7917 +22936TIP3 H223432 2.881 3.407 2.518 -0.1582 1.9718 0.7850 +22937TIP3 OH223433 4.424 5.656 1.120 0.6896 0.2865 -0.0711 +22937TIP3 H123434 4.330 5.646 1.130 0.7700 1.5761 2.8947 +22937TIP3 H223435 4.438 5.750 1.108 1.6450 0.3036 0.9630 +22938TIP3 OH223436 11.274 4.173 2.215 -0.2908 -0.4561 0.1938 +22938TIP3 H123437 11.341 4.181 2.148 0.9598 0.4401 1.4867 +22938TIP3 H223438 11.255 4.263 2.242 -1.5319 -0.7340 0.3246 +22939TIP3 OH223439 8.537 7.455 2.473 0.8728 -0.5057 0.1084 +22939TIP3 H123440 8.474 7.395 2.435 -0.2600 1.4896 -1.3738 +22939TIP3 H223441 8.616 7.443 2.420 0.4246 -0.2060 -0.6377 +22940TIP3 OH223442 0.115 6.639 3.158 -0.2135 0.0577 -0.3300 +22940TIP3 H123443 0.143 6.564 3.106 0.6554 0.9779 -1.2421 +22940TIP3 H223444 0.167 6.634 3.238 -0.7133 -0.7150 -0.0414 +22941TIP3 OH223445 7.287 8.436 20.749 -0.1614 -0.1944 0.6281 +22941TIP3 H123446 7.321 8.346 20.753 1.4191 0.3952 1.2458 +22941TIP3 H223447 7.243 8.448 20.833 -2.0343 -0.9592 -0.1737 +22942TIP3 OH223448 9.925 10.195 3.524 0.4338 -0.6491 -0.4979 +22942TIP3 H123449 9.981 10.127 3.560 0.3892 0.6188 2.2713 +22942TIP3 H223450 9.859 10.210 3.592 -1.1369 0.3502 -2.1533 +22943TIP3 OH223451 7.904 6.534 19.871 0.6919 -0.0100 -0.2884 +22943TIP3 H123452 7.911 6.466 19.804 -0.7233 0.0065 -0.4875 +22943TIP3 H223453 7.964 6.507 19.940 0.1886 -1.4525 -0.3838 +22944TIP3 OH223454 6.898 2.522 20.660 0.2338 -0.3450 -0.6028 +22944TIP3 H123455 6.921 2.432 20.637 -0.2723 -0.1508 -1.9003 +22944TIP3 H223456 6.868 2.516 20.751 2.4715 -1.0788 0.1697 +22945TIP3 OH223457 11.419 8.931 0.285 0.3824 -0.0218 0.0292 +22945TIP3 H123458 11.469 9.008 0.260 -0.6921 1.2530 1.5998 +22945TIP3 H223459 11.460 8.859 0.237 1.7857 1.4155 -1.0283 +22946TIP3 OH223460 2.801 7.314 21.806 -0.3542 0.3111 -0.8495 +22946TIP3 H123461 2.874 7.331 21.747 0.3016 -3.9514 -1.6009 +22946TIP3 H223462 2.830 7.347 21.891 1.0405 1.5557 -1.7603 +22947TIP3 OH223463 3.122 9.604 21.469 -0.1254 -0.1611 0.0471 +22947TIP3 H123464 3.052 9.669 21.459 -0.8181 -0.8041 0.5457 +22947TIP3 H223465 3.148 9.583 21.380 -0.9495 -0.2906 -0.1768 +22948TIP3 OH223466 11.088 11.238 20.775 -0.3248 0.5537 -0.2705 +22948TIP3 H123467 11.173 11.264 20.813 -0.9406 1.7035 0.3881 +22948TIP3 H223468 11.072 11.303 20.707 -0.6532 0.2901 -0.4442 +22949TIP3 OH223469 9.296 0.065 18.909 -0.1918 0.4542 -0.0412 +22949TIP3 H123470 9.249 0.131 18.856 -0.2942 -0.4484 -1.1117 +22949TIP3 H223471 9.255 -0.018 18.884 1.8853 -0.3639 -0.9340 +22950TIP3 OH223472 0.525 2.560 2.557 0.5464 0.0008 0.3903 +22950TIP3 H123473 0.614 2.539 2.584 1.0376 1.5012 0.0172 +22950TIP3 H223474 0.535 2.633 2.496 -0.8394 -0.6765 -0.6999 +22951TIP3 OH223475 10.875 4.424 21.212 -0.2356 -0.0865 0.1899 +22951TIP3 H123476 10.931 4.485 21.260 1.0324 -0.0854 -1.2451 +22951TIP3 H223477 10.831 4.374 21.281 1.2639 0.1417 1.3761 +22952TIP3 OH223478 1.341 8.232 19.954 0.8366 -0.0942 -0.0087 +22952TIP3 H123479 1.297 8.308 19.917 1.0680 0.2818 0.4806 +22952TIP3 H223480 1.431 8.261 19.968 0.5265 0.1236 1.8101 +22953TIP3 OH223481 3.205 2.708 1.003 -0.9169 0.3839 0.0497 +22953TIP3 H123482 3.205 2.613 0.994 -0.5330 0.2732 1.0672 +22953TIP3 H223483 3.296 2.733 0.991 -0.8418 0.5037 0.8128 +22954TIP3 OH223484 4.685 0.434 0.595 -0.1578 -0.6809 0.7334 +22954TIP3 H123485 4.614 0.468 0.649 -2.0802 -1.7260 -0.9862 +22954TIP3 H223486 4.703 0.505 0.533 0.2276 -0.4559 1.1019 +22955TIP3 OH223487 10.648 3.686 19.258 0.1278 -0.3589 0.0790 +22955TIP3 H123488 10.572 3.654 19.208 1.0173 -0.2052 -1.4454 +22955TIP3 H223489 10.720 3.631 19.228 1.0848 1.0817 -0.3470 +22956TIP3 OH223490 8.044 0.052 22.048 0.1502 -0.1297 0.7142 +22956TIP3 H123491 7.982 0.041 22.120 -2.2884 -1.3019 -1.3751 +22956TIP3 H223492 8.069 0.144 22.052 -1.5872 0.3440 1.8523 +22957TIP3 OH223493 0.580 8.835 21.754 -0.0825 0.1902 -0.4968 +22957TIP3 H123494 0.637 8.762 21.776 -0.3959 0.3088 0.8059 +22957TIP3 H223495 0.560 8.876 21.838 -0.9159 1.0200 -1.0752 +22958TIP3 OH223496 0.665 10.123 1.641 0.6412 0.1613 -0.1444 +22958TIP3 H123497 0.689 10.113 1.733 0.5661 1.8296 0.0984 +22958TIP3 H223498 0.748 10.142 1.597 0.3844 2.0245 0.0606 +22959TIP3 OH223499 4.157 4.052 20.309 -0.4417 -0.7769 -0.3771 +22959TIP3 H123500 4.212 4.030 20.384 -0.0691 0.3450 -0.3065 +22959TIP3 H223501 4.216 4.047 20.234 0.1984 1.8532 -0.1458 +22960TIP3 OH223502 6.418 4.254 20.456 -0.4388 -0.0223 0.3245 +22960TIP3 H123503 6.440 4.173 20.409 0.1342 -0.4501 1.2915 +22960TIP3 H223504 6.333 4.280 20.421 -0.2209 -0.5523 -0.6369 +22961TIP3 OH223505 4.656 10.713 18.458 -0.1182 0.1176 -0.6257 +22961TIP3 H123506 4.718 10.756 18.517 1.1406 -2.6939 0.2856 +22961TIP3 H223507 4.570 10.739 18.490 0.5237 2.8413 -0.9165 +22962TIP3 OH223508 7.498 5.808 20.109 -0.5994 -0.1412 0.0777 +22962TIP3 H123509 7.563 5.867 20.070 -0.0295 -0.9993 -0.2784 +22962TIP3 H223510 7.414 5.852 20.094 -0.4251 -0.4816 -2.2185 +22963TIP3 OH223511 6.175 8.536 3.482 -0.0716 0.0403 -0.2639 +22963TIP3 H123512 6.258 8.492 3.464 -0.3761 0.1810 -2.2546 +22963TIP3 H223513 6.108 8.471 3.459 -0.5064 0.7993 -1.2016 +22964TIP3 OH223514 6.528 3.763 1.855 -0.2920 0.3424 -0.1780 +22964TIP3 H123515 6.563 3.767 1.765 -0.0659 -1.2379 -0.1769 +22964TIP3 H223516 6.603 3.744 1.909 -0.4329 1.2913 0.3791 +22965TIP3 OH223517 10.043 1.338 20.983 0.3544 -0.0201 0.6442 +22965TIP3 H123518 10.057 1.423 20.943 2.1267 0.7567 2.7280 +22965TIP3 H223519 9.947 1.329 20.987 0.0963 0.3971 -2.4128 +22966TIP3 OH223520 10.009 5.856 22.031 -0.5854 0.0571 0.2083 +22966TIP3 H123521 10.103 5.871 22.038 -0.7198 0.9695 0.1427 +22966TIP3 H223522 9.982 5.831 22.120 -0.3285 0.0722 0.2909 +22967TIP3 OH223523 5.057 11.270 19.741 0.1551 0.4928 -0.3923 +22967TIP3 H123524 5.034 11.284 19.649 1.8956 -0.7967 -1.0897 +22967TIP3 H223525 5.075 11.358 19.775 -3.3323 1.3414 -0.3616 +22968TIP3 OH223526 7.005 1.724 2.099 -0.8723 -0.1918 -0.4162 +22968TIP3 H123527 7.057 1.681 2.168 -0.4768 2.0543 0.7691 +22968TIP3 H223528 7.039 1.687 2.018 0.1759 -1.3290 0.4913 +22969TIP3 OH223529 11.246 4.109 21.645 -0.1180 0.0886 -0.3389 +22969TIP3 H123530 11.235 4.196 21.682 -3.1809 -0.7619 1.0645 +22969TIP3 H223531 11.288 4.058 21.714 -1.8841 -0.4195 0.4318 +22970TIP3 OH223532 4.279 8.017 2.146 0.4416 0.3768 -0.0850 +22970TIP3 H123533 4.360 7.967 2.148 0.3542 0.2596 1.1535 +22970TIP3 H223534 4.227 7.976 2.076 0.5297 -1.0209 0.6495 +22971TIP3 OH223535 2.376 3.763 1.024 0.0130 -0.2561 -0.5647 +22971TIP3 H123536 2.383 3.758 0.929 0.0198 -1.7029 -0.5104 +22971TIP3 H223537 2.448 3.820 1.051 -0.4145 0.7470 -1.4528 +22972TIP3 OH223538 10.250 7.462 21.404 0.1746 -0.1037 -0.6311 +22972TIP3 H123539 10.175 7.408 21.428 0.5618 -0.3060 0.1415 +22972TIP3 H223540 10.288 7.417 21.328 -0.5316 0.0569 -1.0940 +22973TIP3 OH223541 10.916 2.333 0.676 0.6136 -0.3279 0.1716 +22973TIP3 H123542 10.847 2.291 0.625 0.9010 0.3320 -0.7889 +22973TIP3 H223543 10.932 2.273 0.749 -0.0845 -1.0973 -0.2908 +22974TIP3 OH223544 5.250 4.374 20.488 -0.6793 -0.4490 -0.0616 +22974TIP3 H123545 5.303 4.349 20.563 0.5434 0.3983 -0.6003 +22974TIP3 H223546 5.167 4.403 20.525 0.2351 0.8645 1.0714 +22975TIP3 OH223547 10.294 5.767 19.406 -0.0095 0.1881 -0.2406 +22975TIP3 H123548 10.235 5.718 19.348 0.2709 -0.6451 0.1539 +22975TIP3 H223549 10.277 5.859 19.386 -1.8868 -0.0024 0.2817 +22976TIP3 OH223550 3.101 9.259 21.908 -0.4812 0.1425 0.4942 +22976TIP3 H123551 3.160 9.184 21.904 -0.5601 -0.0367 2.0385 +22976TIP3 H223552 3.041 9.247 21.834 -0.5795 -1.3973 0.7982 +22977TIP3 OH223553 9.732 8.965 3.174 0.2548 -0.2427 -0.1216 +22977TIP3 H123554 9.686 8.882 3.160 0.6850 -0.1234 -2.7474 +22977TIP3 H223555 9.680 9.010 3.240 -0.3587 -2.3118 0.8781 +22978TIP3 OH223556 2.664 9.032 19.281 -0.3226 0.3855 0.5545 +22978TIP3 H123557 2.571 9.031 19.303 -0.5528 0.4563 -0.3947 +22978TIP3 H223558 2.667 9.016 19.187 0.6255 0.4125 0.5689 +22979TIP3 OH223559 6.636 5.922 3.057 0.3113 0.1181 -0.1896 +22979TIP3 H123560 6.563 5.869 3.025 -1.4637 2.6100 -0.5483 +22979TIP3 H223561 6.652 5.986 2.987 0.4547 1.8284 1.3284 +22980TIP3 OH223562 2.717 9.552 1.850 0.3501 -0.2436 0.2018 +22980TIP3 H123563 2.684 9.637 1.823 -0.9313 -0.3649 1.2344 +22980TIP3 H223564 2.775 9.524 1.780 -0.5022 0.7496 -0.9309 +22981TIP3 OH223565 7.036 2.794 2.432 -0.0293 -0.0322 -0.0052 +22981TIP3 H123566 6.944 2.793 2.409 -0.0671 -0.3705 0.1467 +22981TIP3 H223567 7.081 2.761 2.355 0.1821 2.2430 -0.9209 +22982TIP3 OH223568 3.213 5.819 0.896 -0.0850 -0.0173 -0.0591 +22982TIP3 H123569 3.195 5.727 0.873 -2.6603 0.3256 0.3879 +22982TIP3 H223570 3.288 5.842 0.840 -0.1775 -2.0000 -1.1129 +22983TIP3 OH223571 7.978 0.774 1.971 0.0815 -0.6128 -0.3721 +22983TIP3 H123572 7.930 0.753 1.891 -1.4806 0.3381 0.2843 +22983TIP3 H223573 8.014 0.862 1.955 0.2012 -0.6330 -0.2156 +22984TIP3 OH223574 10.255 4.517 2.069 -0.1126 -0.4452 -0.3838 +22984TIP3 H123575 10.186 4.552 2.126 -0.1778 0.3189 -0.9222 +22984TIP3 H223576 10.319 4.479 2.129 -0.8181 -0.8326 0.1394 +22985TIP3 OH223577 6.918 9.630 20.514 0.0784 -0.0078 -0.1483 +22985TIP3 H123578 6.985 9.648 20.581 -0.8856 -0.4531 0.9654 +22985TIP3 H223579 6.859 9.568 20.556 -1.1484 0.5301 -1.0483 +22986TIP3 OH223580 4.532 7.582 3.412 0.3345 -0.0496 -0.7006 +22986TIP3 H123581 4.613 7.631 3.401 0.9067 -0.5939 0.8785 +22986TIP3 H223582 4.560 7.496 3.445 -0.8070 -0.6630 -1.2573 +22987TIP3 OH223583 1.220 10.812 19.280 0.1599 -0.3182 0.4206 +22987TIP3 H123584 1.183 10.898 19.259 1.8052 0.3620 0.1599 +22987TIP3 H223585 1.227 10.768 19.196 1.5974 0.2671 0.2103 +22988TIP3 OH223586 6.627 10.317 1.458 0.6534 -0.3311 0.2828 +22988TIP3 H123587 6.714 10.342 1.490 1.1214 1.6409 -2.2341 +22988TIP3 H223588 6.580 10.400 1.450 -0.3025 -1.0082 -1.5671 +22989TIP3 OH223589 3.472 3.682 2.186 -0.3508 0.0759 0.0539 +22989TIP3 H123590 3.525 3.636 2.120 0.6767 -0.7974 1.4278 +22989TIP3 H223591 3.399 3.720 2.136 0.7453 0.0293 -1.6734 +22990TIP3 OH223592 7.443 8.175 1.317 0.1681 -0.1883 0.0610 +22990TIP3 H123593 7.387 8.217 1.251 1.4110 1.4224 -0.0573 +22990TIP3 H223594 7.508 8.127 1.265 1.5710 1.6483 0.0055 +22991TIP3 OH223595 8.363 8.402 2.607 -0.0881 -0.1752 -0.0325 +22991TIP3 H123596 8.320 8.485 2.623 1.1464 0.1259 2.0890 +22991TIP3 H223597 8.314 8.363 2.535 0.3468 3.1123 -2.3428 +22992TIP3 OH223598 8.780 5.911 0.957 0.1948 0.4344 -0.3324 +22992TIP3 H123599 8.721 5.984 0.942 -0.0912 -0.1917 -2.5686 +22992TIP3 H223600 8.726 5.844 0.998 -0.3253 0.3604 -1.1278 +22993TIP3 OH223601 7.946 9.403 2.003 -0.3325 -0.3795 0.0577 +22993TIP3 H123602 7.937 9.498 2.009 -0.3210 -0.3400 -0.4933 +22993TIP3 H223603 7.859 9.368 2.021 -0.3657 -0.2584 0.1270 +22994TIP3 OH223604 1.535 3.973 20.893 0.2622 0.0033 -0.2524 +22994TIP3 H123605 1.605 3.915 20.921 -1.4697 -2.1836 -0.1499 +22994TIP3 H223606 1.531 3.963 20.797 -0.1111 -0.1533 -0.2253 +22995TIP3 OH223607 0.386 1.030 3.584 0.2997 0.1176 0.0017 +22995TIP3 H123608 0.442 0.989 3.651 -1.5597 -1.5548 0.6339 +22995TIP3 H223609 0.373 1.119 3.615 2.8576 0.6957 -0.3653 +22996TIP3 OH223610 1.915 9.976 19.688 0.0588 0.2932 0.0665 +22996TIP3 H123611 1.916 10.051 19.629 2.0777 -0.4149 -0.8726 +22996TIP3 H223612 1.824 9.971 19.717 -0.7599 1.3791 -2.0500 +22997TIP3 OH223613 8.913 4.668 3.755 -0.0917 0.5095 -0.3385 +22997TIP3 H123614 8.818 4.682 3.759 -0.0618 0.4673 0.8204 +22997TIP3 H223615 8.949 4.753 3.730 -0.3455 0.9414 0.6921 +22998TIP3 OH223616 2.135 6.313 19.443 -0.1392 -0.3611 -0.3436 +22998TIP3 H123617 2.126 6.406 19.462 0.2717 0.1058 -2.2738 +22998TIP3 H223618 2.132 6.271 19.529 4.2057 1.7726 1.1652 +22999TIP3 OH223619 5.715 6.719 19.999 -0.1412 0.4761 -0.8610 +22999TIP3 H123620 5.712 6.687 19.908 0.6322 -2.4054 0.0233 +22999TIP3 H223621 5.685 6.645 20.051 1.2157 1.4155 1.3887 +23000TIP3 OH223622 1.098 0.244 21.446 -0.7361 0.0816 -0.3756 +23000TIP3 H123623 1.162 0.205 21.505 -0.2200 1.0544 -0.2706 +23000TIP3 H223624 1.076 0.174 21.384 0.1641 -0.3611 -0.2040 +23001TIP3 OH223625 1.181 7.210 22.114 0.0137 0.0553 -0.0537 +23001TIP3 H123626 1.200 7.273 22.044 -0.6052 0.1045 -0.1926 +23001TIP3 H223627 1.088 7.190 22.102 0.3410 -1.3359 -0.3664 +23002TIP3 OH223628 11.289 2.047 2.015 0.3622 -0.0467 0.0458 +23002TIP3 H123629 11.245 2.040 2.100 0.3549 -0.8542 -0.0155 +23002TIP3 H223630 11.309 2.140 2.006 -1.7460 0.4458 -0.1346 +23003TIP3 OH223631 5.498 4.061 2.526 -0.0604 -0.0682 0.3018 +23003TIP3 H123632 5.531 3.978 2.493 -0.3588 -0.3489 0.7101 +23003TIP3 H223633 5.415 4.040 2.567 -1.5639 0.8429 -2.0383 +23004TIP3 OH223634 1.155 0.691 21.248 -0.0490 -0.4033 0.1373 +23004TIP3 H123635 1.088 0.724 21.308 -0.1300 -2.3561 1.1897 +23004TIP3 H223636 1.238 0.723 21.285 -0.2615 0.6049 -0.2263 +23005TIP3 OH223637 9.217 7.925 2.768 -0.1109 -0.4526 -0.4101 +23005TIP3 H123638 9.210 7.873 2.688 -1.3538 -1.5655 0.3668 +23005TIP3 H223639 9.131 7.917 2.809 0.6301 -0.2889 1.2654 +23006TIP3 OH223640 0.282 5.719 0.525 -0.2895 0.5361 0.6555 +23006TIP3 H123641 0.227 5.664 0.470 -0.2313 -0.6534 1.7293 +23006TIP3 H223642 0.271 5.807 0.490 -1.6773 0.0959 -0.0873 +23007TIP3 OH223643 6.564 0.758 2.912 0.6046 0.0393 0.1295 +23007TIP3 H123644 6.634 0.821 2.930 0.7798 -0.0334 -0.2759 +23007TIP3 H223645 6.607 0.690 2.859 1.2897 -2.1173 3.1066 +23008TIP3 OH223646 8.165 4.351 0.558 0.4290 0.2650 -0.1854 +23008TIP3 H123647 8.113 4.271 0.554 -0.9703 1.1469 0.0016 +23008TIP3 H223648 8.176 4.378 0.467 0.7535 -0.0221 -0.2364 +23009TIP3 OH223649 1.461 5.819 21.620 0.1025 0.5431 -0.1200 +23009TIP3 H123650 1.524 5.890 21.633 -1.2708 1.9829 -0.9963 +23009TIP3 H223651 1.420 5.808 21.705 2.0443 -1.0176 0.7132 +23010TIP3 OH223652 7.848 10.043 2.472 -0.3732 0.3148 -0.0458 +23010TIP3 H123653 7.811 9.958 2.496 -2.4754 1.1967 -0.0019 +23010TIP3 H223654 7.872 10.033 2.380 -0.4040 -0.3857 0.0144 +23011TIP3 OH223655 7.894 3.893 19.999 0.3082 -0.0538 0.0821 +23011TIP3 H123656 7.984 3.923 20.007 0.2021 -0.0917 1.5901 +23011TIP3 H223657 7.896 3.802 20.028 -0.5921 0.6335 2.5368 +23012TIP3 OH223658 8.313 5.212 20.388 -0.3701 0.1516 0.3183 +23012TIP3 H123659 8.389 5.267 20.371 0.8318 -1.3363 0.6522 +23012TIP3 H223660 8.323 5.184 20.479 -0.6682 -1.0238 0.0054 +23013TIP3 OH223661 1.070 10.258 20.284 0.1733 0.1454 0.2715 +23013TIP3 H123662 1.044 10.343 20.319 -0.6139 0.3177 -0.6646 +23013TIP3 H223663 1.020 10.194 20.335 -1.3502 0.4192 -0.7844 +23014TIP3 OH223664 6.353 6.610 19.308 -0.1431 -0.2765 -0.0841 +23014TIP3 H123665 6.447 6.624 19.319 -0.0168 -0.6411 -0.6701 +23014TIP3 H223666 6.313 6.661 19.378 0.4546 0.5097 -0.2999 +23015TIP3 OH223667 5.348 10.562 21.364 0.1654 -0.1199 0.4969 +23015TIP3 H123668 5.438 10.592 21.378 0.2480 -0.2724 0.2970 +23015TIP3 H223669 5.354 10.502 21.289 -0.4234 1.6197 -1.0421 +23016TIP3 OH223670 10.761 0.402 18.857 0.1314 -0.4636 -0.3253 +23016TIP3 H123671 10.838 0.429 18.907 0.4826 0.6210 -1.3791 +23016TIP3 H223672 10.693 0.465 18.882 0.1297 -0.2993 -0.7286 +23017TIP3 OH223673 3.972 3.060 0.147 0.1863 0.1351 0.9436 +23017TIP3 H123674 3.991 2.981 0.097 -2.2531 -0.1941 0.4449 +23017TIP3 H223675 4.028 3.127 0.107 -0.4521 -0.5029 -1.1346 +23018TIP3 OH223676 10.116 1.200 19.183 -0.0486 0.0760 0.1625 +23018TIP3 H123677 10.072 1.281 19.157 0.9658 0.0034 -2.0747 +23018TIP3 H223678 10.055 1.131 19.157 0.5332 0.0460 -1.2459 +23019TIP3 OH223679 2.017 0.190 20.771 0.3405 -0.4162 0.3309 +23019TIP3 H123680 2.107 0.166 20.794 0.4510 -0.6786 -0.3542 +23019TIP3 H223681 2.027 0.265 20.712 0.0675 0.1359 0.9679 +23020TIP3 OH223682 0.607 8.413 0.279 0.8736 -0.3084 0.5770 +23020TIP3 H123683 0.679 8.429 0.219 0.2781 -2.3981 -0.8175 +23020TIP3 H223684 0.649 8.402 0.365 1.8855 1.1740 0.3115 +23021TIP3 OH223685 3.932 3.462 0.489 0.1983 -0.1439 0.1083 +23021TIP3 H123686 3.933 3.557 0.493 -0.3140 -0.1487 0.4833 +23021TIP3 H223687 3.843 3.440 0.460 0.8678 -0.4542 -1.8442 +23022TIP3 OH223688 5.616 2.616 22.462 0.6793 0.2945 0.0727 +23022TIP3 H123689 5.619 2.708 22.490 -3.6469 1.3397 -2.0465 +23022TIP3 H223690 5.595 2.620 22.369 -0.2962 -2.8495 0.0543 +23023TIP3 OH223691 1.912 10.161 0.975 -0.4640 0.5707 -0.3677 +23023TIP3 H123692 1.984 10.100 0.987 -0.0092 1.2669 0.5691 +23023TIP3 H223693 1.870 10.134 0.893 -1.6004 -2.2905 1.0410 +23024TIP3 OH223694 3.933 1.474 3.732 0.2088 -0.2695 -0.6090 +23024TIP3 H123695 3.939 1.379 3.743 2.0870 -0.1243 -0.0779 +23024TIP3 H223696 3.881 1.504 3.807 -1.0782 -0.9320 -1.2128 +23025TIP3 OH223697 6.852 4.683 1.430 0.1554 -0.2728 -0.6245 +23025TIP3 H123698 6.924 4.620 1.430 0.6823 0.3107 -0.0694 +23025TIP3 H223699 6.827 4.691 1.338 0.0245 -1.3345 -0.7003 +23026TIP3 OH223700 11.014 10.375 2.229 0.1799 -0.2276 -0.0505 +23026TIP3 H123701 11.105 10.356 2.207 0.1846 -0.0426 -0.1911 +23026TIP3 H223702 11.013 10.469 2.248 -0.3953 0.2498 -2.1934 +23027TIP3 OH223703 2.679 3.018 18.778 0.1901 -0.3834 0.0566 +23027TIP3 H123704 2.680 3.113 18.771 -1.9495 -0.2683 0.6446 +23027TIP3 H223705 2.757 2.997 18.829 0.7313 1.0384 -0.1428 +23028TIP3 OH223706 2.905 4.089 22.211 -0.1911 -0.4314 0.5428 +23028TIP3 H123707 2.941 4.077 22.300 1.5764 1.3769 0.1499 +23028TIP3 H223708 2.971 4.142 22.166 -1.7165 -0.1174 -1.4415 +23029TIP3 OH223709 6.072 5.592 21.477 -0.4162 -0.5529 -0.1939 +23029TIP3 H123710 6.056 5.681 21.447 -1.9004 -0.6564 0.2385 +23029TIP3 H223711 6.123 5.603 21.557 -1.7087 -0.0202 0.5755 +23030TIP3 OH223712 3.211 5.803 2.789 0.9017 -0.1252 -0.4836 +23030TIP3 H123713 3.228 5.733 2.726 -0.7228 -1.1969 0.1959 +23030TIP3 H223714 3.128 5.779 2.830 0.2297 2.2766 -0.2934 +23031TIP3 OH223715 9.104 5.705 2.863 0.3369 0.2468 0.0525 +23031TIP3 H123716 9.180 5.729 2.917 0.2329 2.3850 -0.6594 +23031TIP3 H223717 9.051 5.649 2.920 1.8545 -0.3380 0.9597 +23032TIP3 OH223718 6.738 11.236 20.843 0.6225 -0.0138 0.5217 +23032TIP3 H123719 6.710 11.294 20.772 0.8213 -1.2751 -0.6236 +23032TIP3 H223720 6.659 11.224 20.897 0.0985 -0.1136 -0.2508 +23033TIP3 OH223721 7.098 10.603 20.877 -0.5830 0.3133 0.2102 +23033TIP3 H123722 7.191 10.624 20.887 -0.2823 0.0799 -1.6643 +23033TIP3 H223723 7.098 10.523 20.825 -1.8354 0.5268 -0.1355 +23034TIP3 OH223724 4.872 10.800 0.564 0.3404 0.0566 0.0651 +23034TIP3 H123725 4.940 10.751 0.518 0.3263 -0.0932 0.2030 +23034TIP3 H223726 4.843 10.865 0.500 1.4407 0.9070 0.4113 +23035TIP3 OH223727 6.615 9.697 19.010 0.0488 -0.1976 0.0279 +23035TIP3 H123728 6.602 9.774 18.953 -0.0378 -1.1129 -1.2317 +23035TIP3 H223729 6.532 9.688 19.057 -0.8561 -0.9059 -1.5995 +23036TIP3 OH223730 7.422 9.888 22.044 -0.0314 -0.2158 0.0759 +23036TIP3 H123731 7.487 9.823 22.070 0.6153 0.2418 -0.3592 +23036TIP3 H223732 7.341 9.839 22.035 0.2522 -0.8048 0.6001 +23037TIP3 OH223733 4.030 11.546 2.410 -0.3605 -0.4630 0.4933 +23037TIP3 H123734 4.031 11.551 2.314 -0.3347 -4.9089 0.0547 +23037TIP3 H223735 3.939 11.566 2.434 -1.0331 -1.8583 -0.7687 +23038TIP3 OH223736 8.099 10.464 1.049 0.0599 0.9360 0.1864 +23038TIP3 H123737 8.126 10.544 1.095 -0.3880 0.9084 0.4983 +23038TIP3 H223738 8.104 10.395 1.114 1.0009 0.5868 -0.2267 +23039TIP3 OH223739 5.357 9.920 1.546 0.1737 0.4480 0.7053 +23039TIP3 H123740 5.286 9.870 1.506 0.4070 1.0671 -0.5422 +23039TIP3 H223741 5.390 9.863 1.615 -1.4857 0.1287 1.2845 +23040TIP3 OH223742 0.018 4.181 1.188 -0.4297 -0.1193 0.2383 +23040TIP3 H123743 0.105 4.150 1.213 -0.2425 -0.2492 -0.5203 +23040TIP3 H223744 0.021 4.275 1.200 -0.3488 -0.1768 0.6845 +23041TIP3 OH223745 2.433 9.708 21.256 -0.1742 -0.0005 -0.3690 +23041TIP3 H123746 2.449 9.635 21.196 2.2670 0.4105 -0.3181 +23041TIP3 H223747 2.381 9.770 21.205 -1.2802 -1.2334 -0.7938 +23042TIP3 OH223748 7.501 2.057 1.781 -0.2348 0.1710 0.1062 +23042TIP3 H123749 7.545 2.105 1.851 1.7758 -0.9305 -0.3062 +23042TIP3 H223750 7.416 2.034 1.818 0.2755 0.7017 1.7214 +23043TIP3 OH223751 2.689 5.996 20.649 0.2755 -0.0795 0.0295 +23043TIP3 H123752 2.707 5.948 20.569 -0.0053 2.5208 -1.7018 +23043TIP3 H223753 2.695 6.089 20.624 0.2297 0.8404 3.0210 +23044TIP3 OH223754 9.072 0.887 21.773 0.1261 0.0536 0.1850 +23044TIP3 H123755 9.035 0.973 21.794 -0.0278 0.3536 -1.2055 +23044TIP3 H223756 9.159 0.906 21.739 -0.1456 -0.2806 -0.7241 +23045TIP3 OH223757 8.365 4.030 1.136 -0.3810 -0.4400 -0.2460 +23045TIP3 H123758 8.429 4.045 1.067 0.5806 -0.3406 0.6518 +23045TIP3 H223759 8.390 3.947 1.176 0.0312 0.2369 0.9807 +23046TIP3 OH223760 7.389 8.035 0.184 0.0587 -0.8027 -0.5656 +23046TIP3 H123761 7.376 8.101 0.252 0.6243 1.3889 -2.4369 +23046TIP3 H223762 7.307 7.986 0.182 -0.6137 0.2185 0.5286 +23047TIP3 OH223763 2.598 10.408 21.288 -0.1217 -0.3668 -0.3492 +23047TIP3 H123764 2.640 10.431 21.205 0.1483 -0.1100 -0.1431 +23047TIP3 H223765 2.536 10.478 21.304 1.6400 0.9808 0.9478 +23048TIP3 OH223766 9.694 9.697 19.112 -0.0525 0.3578 -0.2407 +23048TIP3 H123767 9.715 9.702 19.019 -0.0701 2.5487 -0.1733 +23048TIP3 H223768 9.737 9.773 19.151 0.3075 -0.7262 1.6519 +23049TIP3 OH223769 7.796 8.176 1.859 0.0571 -0.2702 -0.0171 +23049TIP3 H123770 7.770 8.109 1.795 0.3299 -0.2043 -0.1950 +23049TIP3 H223771 7.729 8.170 1.927 -0.9529 0.4962 -0.8962 +23050TIP3 OH223772 1.658 7.286 0.165 0.3123 0.5851 0.7305 +23050TIP3 H123773 1.707 7.354 0.213 0.5036 1.4234 -0.6106 +23050TIP3 H223774 1.709 7.206 0.179 0.8713 1.0044 1.1533 +23051TIP3 OH223775 7.537 8.255 0.039 0.0250 0.5770 0.5517 +23051TIP3 H123776 7.531 8.284 0.130 0.4872 0.0591 0.7542 +23051TIP3 H223777 7.453 8.214 0.021 0.6209 -1.1194 1.4018 +23052TIP3 OH223778 8.237 11.245 1.927 -0.1813 0.1172 0.7789 +23052TIP3 H123779 8.239 11.219 2.019 -2.2990 -0.8874 0.6250 +23052TIP3 H223780 8.170 11.313 1.923 -0.3304 -0.0653 -0.0460 +23053TIP3 OH223781 8.093 9.216 2.345 0.5594 0.3755 0.4127 +23053TIP3 H123782 8.125 9.186 2.430 -0.3847 -1.1811 0.2557 +23053TIP3 H223783 8.019 9.273 2.366 0.5932 0.3374 0.6371 +23054TIP3 OH223784 3.103 6.948 2.745 -0.4958 -0.5331 0.1447 +23054TIP3 H123785 3.116 7.002 2.822 0.5085 -0.8164 0.1940 +23054TIP3 H223786 3.188 6.907 2.729 -0.2735 0.5836 -1.9367 +23055TIP3 OH223787 0.890 0.118 21.139 0.4437 0.0566 0.2845 +23055TIP3 H123788 0.942 0.123 21.059 0.9215 -1.2489 0.5002 +23055TIP3 H223789 0.944 0.068 21.200 -0.8630 -0.9469 0.6600 +23056TIP3 OH223790 9.116 6.954 2.799 -0.4635 0.8144 -0.1773 +23056TIP3 H123791 9.188 6.903 2.762 -0.4810 2.0680 -2.0705 +23056TIP3 H223792 9.147 6.978 2.886 0.8643 0.2348 -0.4578 +23057TIP3 OH223793 5.741 3.569 0.290 -0.0610 0.1481 0.0040 +23057TIP3 H123794 5.721 3.650 0.243 1.3344 0.7315 0.3484 +23057TIP3 H223795 5.787 3.599 0.369 0.6766 -0.9761 0.0258 +23058TIP3 OH223796 1.945 7.298 21.753 0.3418 0.1014 -0.3876 +23058TIP3 H123797 2.003 7.254 21.816 0.6433 1.0101 -0.0053 +23058TIP3 H223798 2.005 7.343 21.694 0.0387 0.6360 -0.2932 +23059TIP3 OH223799 2.574 5.361 1.962 0.2355 -0.7950 0.2172 +23059TIP3 H123800 2.521 5.282 1.949 -0.6629 -0.6434 2.4235 +23059TIP3 H223801 2.551 5.417 1.888 -1.0946 -1.5775 -0.0115 +23060TIP3 OH223802 10.884 7.059 3.189 -0.2319 -0.0286 -0.2116 +23060TIP3 H123803 10.841 7.139 3.162 -0.3393 -0.2718 -0.7708 +23060TIP3 H223804 10.813 7.000 3.214 -0.1013 0.5933 1.7903 +23061TIP3 OH223805 5.760 6.729 2.386 0.5409 0.4578 0.5898 +23061TIP3 H123806 5.781 6.795 2.320 1.7714 -0.2102 0.2693 +23061TIP3 H223807 5.768 6.646 2.339 -1.0834 0.0590 0.9524 +23062TIP3 OH223808 0.823 10.649 21.848 -0.0780 0.5993 0.1792 +23062TIP3 H123809 0.788 10.736 21.866 -0.5222 0.5936 -0.5965 +23062TIP3 H223810 0.760 10.610 21.787 -0.4558 -0.6866 1.3599 +23063TIP3 OH223811 6.506 8.943 1.978 0.2560 -0.0941 -0.1609 +23063TIP3 H123812 6.570 8.965 2.046 -1.6157 -1.6865 2.3251 +23063TIP3 H223813 6.491 8.849 1.990 -2.1130 0.1207 -1.0414 +23064TIP3 OH223814 8.167 9.289 2.746 -0.2373 -0.6321 -0.3616 +23064TIP3 H123815 8.091 9.232 2.733 -0.2755 -0.8756 0.8568 +23064TIP3 H223816 8.235 9.231 2.780 0.2187 -0.2460 -0.6119 +23065TIP3 OH223817 9.679 8.716 22.397 -0.2724 0.1993 -0.5482 +23065TIP3 H123818 9.714 8.684 22.480 -0.5498 1.9813 0.3203 +23065TIP3 H223819 9.738 8.681 22.331 0.3099 -0.7809 0.4596 +23066TIP3 OH223820 9.510 1.549 20.154 0.0216 0.0226 -0.5087 +23066TIP3 H123821 9.461 1.540 20.072 1.3364 -1.3831 -1.1684 +23066TIP3 H223822 9.557 1.466 20.164 0.9760 0.7002 0.9576 +23067TIP3 OH223823 4.273 10.030 1.338 0.0315 -1.2156 -0.1145 +23067TIP3 H123824 4.226 10.091 1.282 0.3502 -0.4286 0.4563 +23067TIP3 H223825 4.366 10.046 1.319 0.2330 0.2743 1.8132 +23068TIP3 OH223826 7.386 4.694 0.939 0.6152 -0.0055 -0.0409 +23068TIP3 H123827 7.338 4.650 1.010 0.3050 -0.3874 -0.4867 +23068TIP3 H223828 7.476 4.662 0.948 1.0943 1.6305 1.5526 +23069TIP3 OH223829 3.554 9.140 1.806 -0.0561 -0.3281 0.2310 +23069TIP3 H123830 3.546 9.160 1.899 -1.5394 -0.3244 0.1222 +23069TIP3 H223831 3.531 9.048 1.798 -0.3360 -0.2259 -0.1842 +23070TIP3 OH223832 4.355 5.661 1.979 -0.2092 0.3982 -0.3239 +23070TIP3 H123833 4.414 5.593 1.944 -0.6381 0.0085 -0.2930 +23070TIP3 H223834 4.413 5.735 1.997 0.8927 -1.0184 2.7697 +23071TIP3 OH223835 2.223 3.058 22.340 0.1531 -0.5510 0.1223 +23071TIP3 H123836 2.131 3.060 22.368 0.1958 -0.7189 0.2740 +23071TIP3 H223837 2.256 2.974 22.372 0.0939 -0.9249 -0.7683 +23072TIP3 OH223838 6.578 9.324 22.125 0.0534 -0.1400 0.2188 +23072TIP3 H123839 6.601 9.404 22.172 -0.0179 -0.1281 0.2310 +23072TIP3 H223840 6.487 9.336 22.100 -0.2037 -0.5625 0.9274 +23073TIP3 OH223841 4.111 3.781 2.269 -0.2046 -0.0656 -0.1245 +23073TIP3 H123842 4.135 3.857 2.321 -1.1113 -0.6066 1.1575 +23073TIP3 H223843 4.083 3.817 2.185 -1.0632 1.0744 0.6191 +23074TIP3 OH223844 4.959 10.837 2.410 -0.4503 0.3312 -0.0002 +23074TIP3 H123845 4.912 10.761 2.445 -1.2522 1.2761 1.0403 +23074TIP3 H223846 5.033 10.849 2.469 -0.2640 0.3094 -0.2256 +23075TIP3 OH223847 11.197 11.514 22.078 -0.3972 -0.8197 0.0674 +23075TIP3 H123848 11.166 11.592 22.032 0.1286 -1.3119 -1.1777 +23075TIP3 H223849 11.280 11.541 22.117 0.0169 -0.8666 -0.7554 +23076TIP3 OH223850 2.598 6.830 3.133 -0.3811 0.0134 0.4218 +23076TIP3 H123851 2.682 6.800 3.166 0.1444 0.9487 -0.0281 +23076TIP3 H223852 2.578 6.771 3.060 -0.1565 -0.2566 0.5776 +23077TIP3 OH223853 7.069 1.971 1.686 0.6228 -0.3334 -0.8529 +23077TIP3 H123854 7.091 1.928 1.769 -0.6733 0.8006 0.1273 +23077TIP3 H223855 7.093 2.062 1.700 -0.8406 0.1320 -1.2156 +23078TIP3 OH223856 4.811 10.368 1.842 -1.0964 -0.1104 -0.0502 +23078TIP3 H123857 4.850 10.456 1.841 1.6581 -1.2145 -0.5247 +23078TIP3 H223858 4.866 10.318 1.903 -0.9002 -2.1582 -1.7809 +23079TIP3 OH223859 7.771 6.439 19.593 -0.2575 0.1170 0.2040 +23079TIP3 H123860 7.823 6.386 19.654 0.1929 -0.4394 -0.6512 +23079TIP3 H223861 7.814 6.525 19.594 -1.3915 0.7275 2.1079 +23080TIP3 OH223862 10.632 3.961 0.043 -0.0993 0.8500 -0.4285 +23080TIP3 H123863 10.629 3.865 0.040 -0.2390 0.7744 1.1851 +23080TIP3 H223864 10.541 3.988 0.035 -0.4451 0.6701 2.1076 +23081TIP3 OH223865 10.268 1.279 20.380 -0.1164 0.0042 0.4602 +23081TIP3 H123866 10.287 1.353 20.323 0.2796 1.4415 2.3465 +23081TIP3 H223867 10.249 1.206 20.321 1.1453 1.1674 -1.4710 +23082TIP3 OH223868 8.337 6.254 20.044 -0.2642 0.1126 -0.7635 +23082TIP3 H123869 8.395 6.178 20.037 -0.5419 -0.2411 0.5311 +23082TIP3 H223870 8.396 6.327 20.065 -0.3032 -0.3598 1.1647 +23083TIP3 OH223871 11.075 10.876 3.890 -0.4690 0.3318 -0.1380 +23083TIP3 H123872 11.041 10.960 3.858 1.6784 1.6133 0.7441 +23083TIP3 H223873 11.042 10.870 3.979 -2.6176 -1.0151 -0.9340 +23084TIP3 OH223874 0.028 7.973 3.513 -0.4799 -0.9170 0.5482 +23084TIP3 H123875 -0.041 7.970 3.580 0.0960 0.1263 1.2098 +23084TIP3 H223876 0.102 7.928 3.553 -0.0361 -0.0289 0.7349 +23085TIP3 OH223877 0.456 11.093 0.043 0.1656 -0.3551 -0.1645 +23085TIP3 H123878 0.372 11.121 0.080 0.3016 2.0428 -1.4079 +23085TIP3 H223879 0.444 11.105 -0.052 2.1795 0.9407 -0.2976 +23086TIP3 OH223880 7.944 3.167 21.271 0.0347 0.5858 -0.3527 +23086TIP3 H123881 7.983 3.104 21.209 -0.1167 0.2799 -0.1417 +23086TIP3 H223882 7.937 3.248 21.221 1.1839 0.7214 -0.3196 +23087TIP3 OH223883 4.887 3.342 2.948 -0.1458 0.3183 -0.5468 +23087TIP3 H123884 4.974 3.322 2.984 0.2712 0.3965 -1.4634 +23087TIP3 H223885 4.827 3.329 3.021 0.7786 1.5752 0.4907 +23088TIP3 OH223886 8.122 8.001 21.629 -0.1307 -0.0373 0.2436 +23088TIP3 H123887 8.137 8.049 21.547 0.1345 0.1088 0.3738 +23088TIP3 H223888 8.127 8.069 21.697 0.0449 -0.2195 0.4123 +23089TIP3 OH223889 11.546 7.526 18.664 -0.1690 -0.6271 0.2481 +23089TIP3 H123890 11.505 7.475 18.594 0.3108 -1.6782 0.7218 +23089TIP3 H223891 11.638 7.503 18.660 0.4422 1.6870 -0.7649 +23090TIP3 OH223892 9.307 5.040 21.173 0.1543 -0.1295 0.6265 +23090TIP3 H123893 9.260 5.099 21.232 0.1667 -1.1576 1.6935 +23090TIP3 H223894 9.396 5.037 21.208 -0.0105 -1.2803 0.9876 +23091TIP3 OH223895 3.014 3.143 2.227 0.1920 -0.6497 0.9917 +23091TIP3 H123896 3.098 3.102 2.206 0.0121 0.1215 -1.5791 +23091TIP3 H223897 3.018 3.158 2.322 3.0465 -0.4279 0.9317 +23092TIP3 OH223898 1.642 9.950 22.321 0.1499 0.0135 0.3170 +23092TIP3 H123899 1.624 9.918 22.232 2.2909 0.1087 -0.1963 +23092TIP3 H223900 1.624 10.044 22.317 0.4787 0.0621 -0.1015 +23093TIP3 OH223901 3.329 11.359 21.008 0.1464 -0.2218 -0.6643 +23093TIP3 H123902 3.312 11.394 21.095 -1.4908 -0.1452 -0.9962 +23093TIP3 H223903 3.376 11.277 21.024 -2.1743 -1.4396 0.4392 +23094TIP3 OH223904 11.443 5.797 2.785 -0.5565 0.2517 0.3042 +23094TIP3 H123905 11.367 5.760 2.740 -0.6597 -0.7240 1.2326 +23094TIP3 H223906 11.452 5.744 2.864 0.2568 1.2399 0.9028 +23095TIP3 OH223907 1.586 10.369 20.079 0.5621 -0.1493 -0.5648 +23095TIP3 H123908 1.620 10.428 20.012 0.8067 -0.1270 -0.4211 +23095TIP3 H223909 1.656 10.306 20.094 0.9138 0.4530 0.4034 +23096TIP3 OH223910 8.128 9.707 21.391 -0.0318 -0.4272 0.3458 +23096TIP3 H123911 8.194 9.739 21.330 0.3120 0.1732 1.0208 +23096TIP3 H223912 8.161 9.731 21.478 -0.4768 -1.3257 0.7847 +23097TIP3 OH223913 1.774 3.626 21.656 0.5756 0.1344 0.2721 +23097TIP3 H123914 1.815 3.541 21.671 0.2792 -0.1418 -0.4006 +23097TIP3 H223915 1.680 3.606 21.653 0.5002 0.4974 0.2051 +23098TIP3 OH223916 5.548 5.076 2.265 0.0104 -0.9751 -0.0995 +23098TIP3 H123917 5.528 5.167 2.288 -1.3713 -1.6497 1.6571 +23098TIP3 H223918 5.567 5.078 2.171 1.2245 1.2912 0.1243 +23099TIP3 OH223919 11.099 3.934 21.390 -0.5083 0.1042 -0.3814 +23099TIP3 H123920 11.035 3.864 21.394 -0.2941 -0.1449 -1.0684 +23099TIP3 H223921 11.100 3.971 21.478 -2.0661 0.5413 -0.5173 +23100TIP3 OH223922 8.111 10.002 20.673 -0.1766 -0.1927 -0.1475 +23100TIP3 H123923 8.176 10.000 20.602 -0.7172 -2.4365 -0.6479 +23100TIP3 H223924 8.030 10.029 20.631 0.0739 1.2016 0.2031 +23101TIP3 OH223925 4.654 9.059 20.099 -0.1722 0.0577 -0.3506 +23101TIP3 H123926 4.674 9.067 20.192 -1.3015 0.0160 -0.0881 +23101TIP3 H223927 4.666 8.966 20.080 0.8199 0.1982 -0.4397 +23102TIP3 OH223928 2.819 10.797 0.448 0.2716 0.0311 0.2952 +23102TIP3 H123929 2.744 10.796 0.508 -0.1398 -1.5281 -0.1821 +23102TIP3 H223930 2.786 10.757 0.368 1.8023 -1.4754 0.3521 +23103TIP3 OH223931 4.530 11.357 1.278 -0.2772 -0.0914 0.3496 +23103TIP3 H123932 4.510 11.306 1.200 -0.1022 -0.2670 0.4218 +23103TIP3 H223933 4.464 11.427 1.278 0.2364 0.4126 -0.4101 +23104TIP3 OH223934 6.435 4.013 0.156 0.2632 0.3988 0.0674 +23104TIP3 H123935 6.515 4.010 0.104 0.7585 1.4268 0.7553 +23104TIP3 H223936 6.465 4.008 0.246 -0.6373 -2.5258 0.3222 +23105TIP3 OH223937 5.582 2.920 21.301 0.0062 -0.2616 0.1184 +23105TIP3 H123938 5.493 2.886 21.309 0.5477 -1.5461 1.0793 +23105TIP3 H223939 5.626 2.889 21.380 1.3990 0.0886 -0.4973 +23106TIP3 OH223940 2.786 5.603 2.713 -1.0057 -0.0612 0.0822 +23106TIP3 H123941 2.756 5.575 2.800 1.3484 -0.3617 0.8558 +23106TIP3 H223942 2.788 5.698 2.718 1.5599 -0.0888 1.3377 +23107TIP3 OH223943 4.458 6.646 1.600 -0.5524 -0.2746 0.3347 +23107TIP3 H123944 4.381 6.611 1.555 -1.4379 -0.7540 2.1386 +23107TIP3 H223945 4.460 6.739 1.576 0.0429 -0.8271 -2.0323 +23108TIP3 OH223946 10.782 7.270 20.749 -0.0126 0.3154 0.6848 +23108TIP3 H123947 10.755 7.267 20.841 0.1722 1.3417 0.7873 +23108TIP3 H223948 10.700 7.274 20.700 -0.2063 -2.3490 0.6483 +23109TIP3 OH223949 2.595 0.715 2.514 0.3333 0.3577 0.1391 +23109TIP3 H123950 2.508 0.697 2.480 0.6860 1.2516 -1.3211 +23109TIP3 H223951 2.615 0.803 2.483 2.5055 -0.5251 -1.2048 +23110TIP3 OH223952 8.752 8.380 -0.004 -0.5398 -0.0768 0.0370 +23110TIP3 H123953 8.825 8.346 0.048 0.6191 0.9200 -0.8933 +23110TIP3 H223954 8.674 8.348 0.041 0.4621 -1.2341 1.0118 +23111TIP3 OH223955 7.866 8.815 4.261 0.2933 -0.0514 0.0467 +23111TIP3 H123956 7.801 8.767 4.314 0.9845 -1.1424 -0.0653 +23111TIP3 H223957 7.937 8.752 4.248 0.9589 0.8231 -0.6250 +23112TIP3 OH223958 10.938 5.751 4.038 -0.0031 0.4397 -0.2404 +23112TIP3 H123959 10.946 5.659 4.011 0.8347 0.6902 -0.8955 +23112TIP3 H223960 10.851 5.756 4.079 -1.3919 0.0011 -2.8586 +23113TIP3 OH223961 5.795 6.096 22.313 0.1271 -0.5499 0.2589 +23113TIP3 H123962 5.715 6.123 22.356 0.4722 -1.3260 1.4385 +23113TIP3 H223963 5.864 6.111 22.377 1.1570 1.3713 -1.2034 +23114TIP3 OH223964 6.495 7.306 0.587 -0.2262 -0.0684 0.2550 +23114TIP3 H123965 6.450 7.388 0.566 -0.4785 -0.3028 -0.1350 +23114TIP3 H223966 6.433 7.238 0.563 0.7925 -0.4407 -1.4741 +23115TIP3 OH223967 5.957 6.629 20.656 0.3470 0.1120 0.7218 +23115TIP3 H123968 6.051 6.624 20.642 0.2253 -0.8918 0.1210 +23115TIP3 H223969 5.943 6.589 20.742 0.2996 -1.6434 -0.0568 +23116TIP3 OH223970 4.252 9.128 2.360 0.0578 -0.0638 -0.3654 +23116TIP3 H123971 4.343 9.147 2.337 -0.7973 0.1917 -4.3167 +23116TIP3 H223972 4.240 9.035 2.338 -0.8107 0.1031 -0.6425 +23117TIP3 OH223973 7.714 7.157 0.738 -0.1773 0.2277 -0.0479 +23117TIP3 H123974 7.641 7.193 0.688 -1.7191 -1.5833 0.7960 +23117TIP3 H223975 7.788 7.214 0.717 -1.7296 1.9025 -1.2075 +23118TIP3 OH223976 2.317 2.717 18.933 -0.7077 0.0584 -0.3187 +23118TIP3 H123977 2.358 2.638 18.967 -0.4220 -0.1019 -1.0075 +23118TIP3 H223978 2.273 2.689 18.852 -0.7434 0.5631 -0.4817 +23119TIP3 OH223979 9.606 4.730 1.114 1.0772 -0.4143 0.1565 +23119TIP3 H123980 9.682 4.779 1.083 0.0295 1.1316 -0.1293 +23119TIP3 H223981 9.602 4.749 1.207 -0.6715 2.1543 -0.3251 +23120TIP3 OH223982 1.165 5.812 0.746 0.2132 0.1650 -0.0813 +23120TIP3 H123983 1.170 5.856 0.661 0.4984 0.6650 0.1873 +23120TIP3 H223984 1.253 5.822 0.783 0.3374 -0.7943 -0.0868 +23121TIP3 OH223985 1.409 6.851 0.084 0.4832 0.4233 0.2408 +23121TIP3 H123986 1.428 6.781 0.022 0.1631 1.1255 -0.6870 +23121TIP3 H223987 1.429 6.931 0.035 -0.2080 1.0066 0.8994 +23122TIP3 OH223988 7.999 9.674 2.474 -0.0819 0.7786 -0.0799 +23122TIP3 H123989 7.955 9.706 2.553 1.7872 0.3249 1.2119 +23122TIP3 H223990 8.057 9.605 2.506 1.4037 1.2185 -1.7152 +23123TIP3 OH223991 5.140 8.947 21.958 -0.5502 -0.1415 0.0615 +23123TIP3 H123992 5.063 8.919 21.908 -0.4957 -1.4042 0.6521 +23123TIP3 H223993 5.118 8.930 22.049 0.4163 -0.5148 0.2443 +23124TIP3 OH223994 7.456 1.694 20.482 0.0288 -0.6674 0.7843 +23124TIP3 H123995 7.435 1.653 20.398 -0.6537 -0.9391 1.0761 +23124TIP3 H223996 7.384 1.754 20.498 0.5580 -0.0279 0.8060 +23125TIP3 OH223997 8.517 10.151 20.852 0.1742 -0.4839 -0.2308 +23125TIP3 H123998 8.427 10.121 20.866 0.0821 -0.0762 0.0674 +23125TIP3 H223999 8.522 10.235 20.898 0.8126 -0.6723 0.0591 +23126TIP3 OH224000 10.586 4.345 0.568 -0.2158 -0.1272 0.1757 +23126TIP3 H124001 10.578 4.284 0.641 1.0847 -2.0110 -1.1371 +23126TIP3 H224002 10.509 4.329 0.514 0.6286 -1.4733 -0.7051 +23127TIP3 OH224003 7.113 9.173 20.789 0.5142 -0.2994 -0.4151 +23127TIP3 H124004 7.064 9.116 20.731 -0.0417 0.9118 -1.1703 +23127TIP3 H224005 7.053 9.195 20.860 -0.0602 1.0949 -1.2839 +23128TIP3 OH224006 8.039 6.257 2.111 0.1262 0.1763 0.1258 +23128TIP3 H124007 8.066 6.262 2.019 1.1409 1.2120 0.4594 +23128TIP3 H224008 7.985 6.334 2.124 2.0009 1.4232 0.9927 +23129TIP3 OH224009 2.476 2.148 0.073 0.8876 0.2041 0.0695 +23129TIP3 H124010 2.554 2.183 0.029 -0.0372 0.6783 -1.2860 +23129TIP3 H224011 2.484 2.053 0.065 1.1581 0.2608 -0.4044 +23130TIP3 OH224012 10.031 4.658 21.619 0.6361 -0.0869 -0.2884 +23130TIP3 H124013 10.109 4.657 21.563 0.2972 -2.7309 -0.8181 +23130TIP3 H224014 10.015 4.566 21.641 -2.4236 0.3230 -0.3362 +23131TIP3 OH224015 3.129 8.249 2.254 -0.7528 0.0902 0.0134 +23131TIP3 H124016 3.038 8.226 2.272 -1.1262 0.5830 -1.1539 +23131TIP3 H224017 3.124 8.307 2.177 0.7236 -2.0629 -1.8388 +23132TIP3 OH224018 5.049 5.873 4.222 -0.1367 0.0893 -0.3568 +23132TIP3 H124019 4.962 5.840 4.241 -0.7514 2.4281 1.2325 +23132TIP3 H224020 5.104 5.843 4.294 -0.4898 1.6517 0.5968 +23133TIP3 OH224021 8.573 9.051 3.455 0.0381 -0.2388 0.3751 +23133TIP3 H124022 8.527 8.968 3.442 0.0406 -0.3915 1.2961 +23133TIP3 H224023 8.602 9.048 3.546 1.2537 0.1726 0.0115 +23134TIP3 OH224024 6.947 10.958 21.177 0.2594 -0.3331 0.0627 +23134TIP3 H124025 7.018 11.015 21.203 -0.0847 -0.2456 0.8489 +23134TIP3 H224026 6.966 10.935 21.086 1.5092 -0.6591 0.3916 +23135TIP3 OH224027 2.441 5.126 21.285 -0.2910 0.2177 -0.0160 +23135TIP3 H124028 2.354 5.100 21.254 -0.2492 0.0536 0.0066 +23135TIP3 H224029 2.441 5.221 21.277 -0.0092 0.1286 -1.2575 +23136TIP3 OH224030 3.244 3.121 2.632 0.5494 -0.7024 0.1148 +23136TIP3 H124031 3.313 3.164 2.580 0.5401 -3.2228 -2.2301 +23136TIP3 H224032 3.292 3.076 2.702 1.1453 -1.1045 -0.5299 +23137TIP3 OH224033 0.461 4.405 19.353 0.5571 0.2084 -0.5335 +23137TIP3 H124034 0.543 4.393 19.305 -0.0261 -1.2227 -1.2178 +23137TIP3 H224035 0.393 4.372 19.294 -0.4509 0.7521 0.2817 +23138TIP3 OH224036 9.969 2.376 2.854 0.0384 0.4582 0.0842 +23138TIP3 H124037 10.005 2.435 2.788 -1.8531 1.0610 -0.4839 +23138TIP3 H224038 9.906 2.322 2.806 -1.8241 1.3208 1.4326 +23139TIP3 OH224039 0.950 6.485 20.787 -0.0830 0.6814 -0.7071 +23139TIP3 H124040 1.001 6.566 20.796 -0.2497 0.7850 -0.6890 +23139TIP3 H224041 0.938 6.454 20.877 1.8093 -0.5133 -0.8134 +23140TIP3 OH224042 9.769 4.393 1.185 -0.3875 -0.3629 0.2476 +23140TIP3 H124043 9.686 4.348 1.197 -0.1672 -0.4796 1.6092 +23140TIP3 H224044 9.780 4.443 1.266 1.5382 -1.4858 0.7402 +23141TIP3 OH224045 7.527 6.350 22.392 0.7355 -0.2162 -0.0365 +23141TIP3 H124046 7.463 6.291 22.432 0.9599 -0.1993 0.3565 +23141TIP3 H224047 7.486 6.379 22.311 -0.6409 1.3668 1.1415 +23142TIP3 OH224048 0.111 3.119 20.009 -0.5194 0.2228 0.8020 +23142TIP3 H124049 0.086 3.148 20.096 1.4657 1.8744 0.8784 +23142TIP3 H224050 0.173 3.048 20.023 -0.6814 0.0609 0.7114 +23143TIP3 OH224051 10.157 7.114 3.470 0.1724 0.2999 0.2961 +23143TIP3 H124052 10.219 7.105 3.398 0.9064 2.1922 0.6518 +23143TIP3 H224053 10.201 7.074 3.545 -0.7567 -2.0474 -0.3063 +23144TIP3 OH224054 0.596 6.018 20.763 0.0778 -0.2450 0.0178 +23144TIP3 H124055 0.623 5.931 20.732 -0.5873 -0.5459 0.2734 +23144TIP3 H224056 0.512 6.034 20.721 0.3357 0.4148 -0.2643 +23145TIP3 OH224057 3.490 8.094 4.366 0.2694 0.0360 -0.1526 +23145TIP3 H124058 3.442 8.177 4.360 -0.8027 -0.5659 -0.2891 +23145TIP3 H224059 3.524 8.092 4.455 -0.0698 0.4304 -0.0127 +23146TIP3 OH224060 10.672 0.523 21.638 0.4648 -0.0553 0.0973 +23146TIP3 H124061 10.679 0.581 21.562 -0.8467 1.4955 1.0898 +23146TIP3 H224062 10.759 0.485 21.647 1.1391 1.1065 -1.1219 +23147TIP3 OH224063 1.035 6.551 22.436 0.4135 0.0757 -0.1478 +23147TIP3 H124064 1.092 6.628 22.441 0.2658 0.1918 -0.2604 +23147TIP3 H224065 1.012 6.532 22.527 -1.2496 1.4256 -0.2520 +23148TIP3 OH224066 9.971 8.784 0.774 0.1086 -0.3428 0.7743 +23148TIP3 H124067 9.925 8.781 0.858 -0.1192 -0.4563 0.6453 +23148TIP3 H224068 10.047 8.727 0.786 -0.3870 -1.0332 0.6215 +23149TIP3 OH224069 2.607 4.024 20.470 -0.1948 0.2255 0.1427 +23149TIP3 H124070 2.682 3.985 20.426 0.0362 1.0657 -0.2354 +23149TIP3 H224071 2.545 3.952 20.482 0.2245 -0.2530 -0.5259 +23150TIP3 OH224072 3.747 5.957 1.360 -0.5839 -0.1109 -1.0411 +23150TIP3 H124073 3.818 5.971 1.298 -0.6627 -1.1904 -1.4052 +23150TIP3 H224074 3.685 6.027 1.343 0.7400 1.3565 -0.1650 +23151TIP3 OH224075 5.160 4.108 2.433 -0.2531 -0.2084 0.1334 +23151TIP3 H124076 5.096 4.111 2.504 -1.4632 1.0189 -0.9482 +23151TIP3 H224077 5.117 4.152 2.359 1.4483 -0.2632 -0.9665 +23152TIP3 OH224078 3.376 5.663 2.954 0.2844 -0.5208 0.5305 +23152TIP3 H124079 3.323 5.647 3.032 -1.6050 -2.3583 -1.0168 +23152TIP3 H224080 3.330 5.734 2.908 1.2891 0.4330 0.9606 +23153TIP3 OH224081 3.496 5.121 1.288 -0.4688 -0.7589 0.6861 +23153TIP3 H124082 3.561 5.051 1.291 1.6488 1.1087 0.8273 +23153TIP3 H224083 3.447 5.111 1.370 -0.7657 -2.5161 0.3390 +23154TIP3 OH224084 3.335 1.232 21.559 -0.0090 0.4683 -0.0713 +23154TIP3 H124085 3.290 1.147 21.568 1.6342 -0.3776 0.6324 +23154TIP3 H224086 3.289 1.276 21.488 -0.7479 -1.1342 -0.6422 +23155TIP3 OH224087 3.443 9.270 0.238 -0.0206 0.0296 0.3682 +23155TIP3 H124088 3.462 9.287 0.330 0.7094 -2.8683 0.8352 +23155TIP3 H224089 3.349 9.281 0.230 -0.4525 -1.9035 2.0587 +23156TIP3 OH224090 9.857 0.356 22.303 0.3651 -0.0440 0.0241 +23156TIP3 H124091 9.853 0.394 22.215 -1.2537 -1.6227 -0.6597 +23156TIP3 H224092 9.774 0.309 22.312 0.5037 0.0569 2.4082 +23157TIP3 OH224093 5.268 7.647 0.886 -0.3221 0.3997 -0.3233 +23157TIP3 H124094 5.200 7.634 0.952 1.0284 0.8754 1.2009 +23157TIP3 H224095 5.315 7.563 0.883 -0.6738 0.2132 -1.0736 +23158TIP3 OH224096 6.523 6.643 2.604 0.4345 -0.1339 -0.2533 +23158TIP3 H124097 6.562 6.701 2.539 -0.7677 0.3352 -0.5874 +23158TIP3 H224098 6.442 6.687 2.630 1.0560 -0.1388 1.8581 +23159TIP3 OH224099 2.145 9.088 20.685 0.5263 -0.0957 0.5036 +23159TIP3 H124100 2.198 9.027 20.633 -0.7597 -0.6457 -0.1999 +23159TIP3 H224101 2.195 9.099 20.766 1.3514 -1.1874 0.1732 +23160TIP3 OH224102 0.703 7.746 0.375 -0.2177 -0.3157 -0.1644 +23160TIP3 H124103 0.654 7.774 0.453 -3.5055 -0.1543 -2.1314 +23160TIP3 H224104 0.736 7.659 0.398 -2.1444 -0.7919 1.0234 +23161TIP3 OH224105 10.607 9.064 19.476 0.1878 0.3687 -0.4405 +23161TIP3 H124106 10.688 9.092 19.434 0.0485 1.5207 0.0352 +23161TIP3 H224107 10.636 9.016 19.554 0.4323 -1.2306 -1.4690 +23162TIP3 OH224108 5.932 9.924 19.222 -0.0266 -0.2568 0.0704 +23162TIP3 H124109 6.024 9.900 19.221 0.0536 -0.0005 -1.3259 +23162TIP3 H224110 5.907 9.924 19.315 1.4502 0.0025 0.4871 +23163TIP3 OH224111 1.722 6.666 21.773 0.2639 0.8647 -0.2373 +23163TIP3 H124112 1.795 6.628 21.724 0.1780 1.0166 -0.4826 +23163TIP3 H224113 1.645 6.621 21.738 0.2659 0.4935 0.2261 +23164TIP3 OH224114 7.051 11.099 2.353 -0.2123 0.3737 0.8246 +23164TIP3 H124115 7.143 11.078 2.338 0.0440 2.2529 -0.6510 +23164TIP3 H224116 7.003 11.032 2.304 0.2631 -1.4225 2.6844 +23165TIP3 OH224117 3.904 8.443 22.140 0.3604 -0.1905 -0.2167 +23165TIP3 H124118 3.993 8.411 22.153 0.6766 -0.5733 -2.6882 +23165TIP3 H224119 3.866 8.382 22.077 -1.4197 0.3755 0.2568 +23166TIP3 OH224120 3.531 5.389 21.718 0.5070 0.0837 -0.3901 +23166TIP3 H124121 3.572 5.443 21.651 2.5310 -0.2078 0.5406 +23166TIP3 H224122 3.478 5.450 21.770 -1.7637 0.1968 -2.6147 +23167TIP3 OH224123 2.873 8.496 3.123 -0.1268 -0.0921 -0.2322 +23167TIP3 H124124 2.817 8.570 3.100 -0.7749 0.0414 1.6345 +23167TIP3 H224125 2.939 8.533 3.181 0.5673 -0.6770 -0.6342 +23168TIP3 OH224126 3.347 8.106 2.341 -0.2697 0.0336 -0.0322 +23168TIP3 H124127 3.289 8.176 2.312 -0.2487 -0.1084 -0.4193 +23168TIP3 H224128 3.391 8.076 2.261 1.3812 1.0857 0.4299 +23169TIP3 OH224129 6.855 4.419 20.296 0.5293 -0.2792 -0.0226 +23169TIP3 H124130 6.896 4.396 20.380 0.5489 -0.5534 -0.1043 +23169TIP3 H224131 6.783 4.356 20.288 -0.1767 0.4703 0.3255 +23170TIP3 OH224132 2.206 8.526 20.332 -0.0536 0.2745 0.2567 +23170TIP3 H124133 2.265 8.454 20.353 -1.5713 -0.7830 1.0689 +23170TIP3 H224134 2.144 8.489 20.269 -0.5056 1.0324 0.2322 +23171TIP3 OH224135 9.302 10.030 2.408 -0.5688 0.4291 0.1209 +23171TIP3 H124136 9.244 9.954 2.406 0.1770 -0.2135 1.6164 +23171TIP3 H224137 9.273 10.080 2.485 -0.4649 1.1922 -0.3243 +23172TIP3 OH224138 7.181 7.399 0.113 -0.6676 -0.0091 0.3348 +23172TIP3 H124139 7.109 7.385 0.051 0.0985 0.5074 -0.7032 +23172TIP3 H224140 7.162 7.339 0.185 -0.4286 -2.3991 -1.4262 +23173TIP3 OH224141 10.371 3.956 3.413 0.0301 -0.2756 0.1380 +23173TIP3 H124142 10.294 3.911 3.376 -0.5818 1.1914 -0.4548 +23173TIP3 H224143 10.403 3.897 3.481 -0.6939 -1.6286 -0.6610 +23174TIP3 OH224144 10.528 5.507 0.091 0.0102 -0.3940 -0.1478 +23174TIP3 H124145 10.557 5.521 0.181 -2.1464 0.3759 0.5090 +23174TIP3 H224146 10.508 5.413 0.087 -0.5639 -0.3107 0.4407 +23175TIP3 OH224147 1.075 7.586 2.967 0.6386 -0.1429 0.1476 +23175TIP3 H124148 1.088 7.642 3.043 -0.1762 0.5454 -0.2065 +23175TIP3 H224149 1.143 7.614 2.905 -0.1973 0.9672 -0.3032 +23176TIP3 OH224150 11.223 9.331 3.798 0.7745 0.0660 -0.5783 +23176TIP3 H124151 11.195 9.265 3.735 0.8154 0.0948 -0.6277 +23176TIP3 H224152 11.226 9.285 3.882 -0.9852 0.4490 -0.2769 +23177TIP3 OH224153 10.223 4.530 21.416 -0.2830 0.2826 0.3515 +23177TIP3 H124154 10.179 4.594 21.361 1.5681 -0.3394 -2.0423 +23177TIP3 H224155 10.178 4.447 21.397 0.3373 0.0735 -0.2737 +23178TIP3 OH224156 0.961 9.661 1.948 -0.1210 0.1003 0.3464 +23178TIP3 H124157 1.052 9.629 1.949 0.5255 1.7697 -0.6060 +23178TIP3 H224158 0.909 9.583 1.929 1.1605 -0.8101 0.4084 +23179TIP3 OH224159 9.641 9.683 2.827 -0.1923 -0.1491 0.2034 +23179TIP3 H124160 9.666 9.714 2.914 0.0803 -0.4765 0.2431 +23179TIP3 H224161 9.711 9.623 2.802 0.8552 1.5715 -1.1702 +23180TIP3 OH224162 3.286 5.626 0.135 -0.0691 0.1265 0.4708 +23180TIP3 H124163 3.245 5.570 0.069 -2.4952 2.7269 -0.4178 +23180TIP3 H224164 3.348 5.680 0.085 0.7857 -0.3445 0.9903 +23181TIP3 OH224165 1.959 9.067 20.450 0.2424 0.0055 -0.1366 +23181TIP3 H124166 1.927 9.139 20.504 1.3765 0.5627 -0.1897 +23181TIP3 H224167 2.045 9.046 20.485 -0.2201 -1.6068 0.1282 +23182TIP3 OH224168 7.838 10.653 1.179 0.6132 0.1366 -0.3122 +23182TIP3 H124169 7.792 10.703 1.112 1.5831 -0.8117 -1.7393 +23182TIP3 H224170 7.812 10.562 1.163 1.0228 -0.1242 0.4726 +23183TIP3 OH224171 10.875 3.653 19.538 -0.2181 0.5232 0.1987 +23183TIP3 H124172 10.930 3.665 19.615 -1.4177 1.4854 0.9450 +23183TIP3 H224173 10.889 3.731 19.485 -0.1680 0.3391 -0.0654 +23184TIP3 OH224174 6.099 1.855 2.303 0.2644 -0.6096 -0.7133 +23184TIP3 H124175 6.155 1.811 2.239 1.0015 -1.2796 0.3556 +23184TIP3 H224176 6.155 1.865 2.380 -1.1596 -1.5623 0.4942 +23185TIP3 OH224177 6.510 0.195 2.191 0.1866 -0.4814 0.1754 +23185TIP3 H124178 6.470 0.108 2.198 0.0806 -0.3774 0.9215 +23185TIP3 H224179 6.573 0.199 2.263 0.2566 0.0273 0.0924 +23186TIP3 OH224180 8.898 7.855 0.488 -0.0265 0.1916 -0.6625 +23186TIP3 H124181 8.893 7.942 0.528 2.3923 0.4404 -0.7643 +23186TIP3 H224182 8.832 7.856 0.419 -0.6863 1.5982 -0.0444 +23187TIP3 OH224183 6.911 3.444 20.168 0.3363 -0.4080 0.0130 +23187TIP3 H124184 6.874 3.418 20.084 0.6019 -1.7762 0.2957 +23187TIP3 H224185 6.848 3.413 20.233 0.0126 0.8464 0.3388 +23188TIP3 OH224186 0.495 11.025 21.309 0.2152 0.6449 0.0903 +23188TIP3 H124187 0.499 11.116 21.281 2.6437 0.3661 -0.7334 +23188TIP3 H224188 0.408 10.995 21.283 -0.7169 2.7533 0.5900 +23189TIP3 OH224189 0.121 3.498 22.457 0.5452 0.4325 -0.0064 +23189TIP3 H124190 0.209 3.498 22.420 1.5393 -0.9265 2.1242 +23189TIP3 H224191 0.079 3.421 22.420 1.8641 -1.4841 2.1758 +23190TIP3 OH224192 1.934 0.622 0.854 -0.4437 0.5545 0.0566 +23190TIP3 H124193 1.983 0.557 0.804 -0.2858 0.2945 0.5421 +23190TIP3 H224194 1.972 0.619 0.942 -2.4190 -0.8579 0.9336 +23191TIP3 OH224195 9.936 11.074 0.071 -0.1338 -0.2633 -0.4304 +23191TIP3 H124196 9.866 11.127 0.110 -0.9260 -0.5608 -1.3917 +23191TIP3 H224197 9.916 10.984 0.098 0.4916 -0.2371 0.1553 +23192TIP3 OH224198 4.831 10.343 18.849 0.2697 0.3333 0.6773 +23192TIP3 H124199 4.894 10.333 18.777 -0.5444 0.1919 -0.0398 +23192TIP3 H224200 4.764 10.402 18.814 -0.9454 -0.9414 0.7374 +23193TIP3 OH224201 8.337 7.842 0.369 0.0295 -0.1430 0.0285 +23193TIP3 H124202 8.295 7.796 0.296 -0.1627 -2.7576 1.6518 +23193TIP3 H224203 8.431 7.832 0.353 0.0559 1.4149 -1.0419 +23194TIP3 OH224204 5.957 7.156 1.065 -0.6643 -0.2273 -0.2808 +23194TIP3 H124205 5.925 7.148 1.155 -2.4184 1.8421 -0.6510 +23194TIP3 H224206 5.911 7.087 1.017 -1.5579 0.1672 -0.0159 +23195TIP3 OH224207 4.640 0.708 19.259 -0.1912 0.0918 0.5649 +23195TIP3 H124208 4.678 0.622 19.277 1.5870 0.9890 1.4051 +23195TIP3 H224209 4.580 0.724 19.332 -0.5539 -0.4391 0.3899 +23196TIP3 OH224210 5.453 6.651 2.951 -0.1687 -0.5524 0.6445 +23196TIP3 H124211 5.505 6.724 2.984 -0.2158 0.9688 -2.3173 +23196TIP3 H224212 5.373 6.691 2.917 -1.9072 -2.4822 2.2081 +23197TIP3 OH224213 4.122 6.791 4.472 0.0989 -0.0879 0.3166 +23197TIP3 H124214 4.146 6.720 4.531 1.2685 -0.0859 -0.1385 +23197TIP3 H224215 4.027 6.798 4.481 0.1529 -0.6641 1.5333 +23198TIP3 OH224216 3.250 6.348 20.775 0.1479 -0.0835 0.2195 +23198TIP3 H124217 3.254 6.410 20.702 0.7799 0.0218 0.3393 +23198TIP3 H224218 3.160 6.353 20.806 0.0680 0.4130 -0.0872 +23199TIP3 OH224219 9.827 3.299 3.593 0.4390 -0.1303 -0.2566 +23199TIP3 H124220 9.870 3.274 3.675 -1.6867 -0.7609 0.7330 +23199TIP3 H224221 9.788 3.385 3.611 2.7030 1.3184 -1.7402 +23200TIP3 OH224222 0.417 8.359 -0.004 0.0197 0.0639 0.4704 +23200TIP3 H124223 0.335 8.374 0.044 -1.2931 0.1709 -1.6493 +23200TIP3 H224224 0.459 8.287 0.042 -1.6059 -0.4504 1.2397 +23201TIP3 OH224225 2.306 4.304 18.098 -0.2813 0.4514 -0.0241 +23201TIP3 H124226 2.338 4.360 18.169 -0.0493 -0.8011 0.9050 +23201TIP3 H224227 2.374 4.307 18.032 0.0736 0.6894 0.3483 +23202TIP3 OH224228 11.102 1.041 0.725 -0.6705 0.4226 0.4350 +23202TIP3 H124229 11.119 1.130 0.756 -1.7547 1.1291 -0.8908 +23202TIP3 H224230 11.165 1.027 0.655 0.8857 -0.6755 1.9714 +23203TIP3 OH224231 7.606 0.260 0.715 -0.2134 -0.1520 -0.2865 +23203TIP3 H124232 7.669 0.291 0.779 0.6516 0.4566 -1.4059 +23203TIP3 H224233 7.548 0.335 0.700 0.1206 -0.0048 -0.8587 +23204TIP3 OH224234 3.658 5.954 20.984 -0.0673 0.0253 0.1181 +23204TIP3 H124235 3.737 5.952 21.039 -0.9282 -0.4668 1.3905 +23204TIP3 H224236 3.611 6.032 21.013 -0.8193 -0.5660 0.5053 +23205TIP3 OH224237 7.982 5.607 1.057 0.1464 -0.4703 -0.0929 +23205TIP3 H124238 8.043 5.677 1.034 0.5034 -1.0121 -0.8131 +23205TIP3 H224239 7.896 5.640 1.029 0.3972 -0.5735 -0.9905 +23206TIP3 OH224240 2.441 0.429 0.396 0.3655 -0.3405 -0.0957 +23206TIP3 H124241 2.487 0.508 0.367 1.7006 -0.9523 0.2914 +23206TIP3 H224242 2.474 0.413 0.484 0.8236 -1.8644 -0.5145 +23207TIP3 OH224243 3.592 9.236 2.064 -0.0300 0.1077 0.0717 +23207TIP3 H124244 3.569 9.148 2.094 1.2666 0.3157 1.8239 +23207TIP3 H224245 3.687 9.235 2.059 -0.0637 1.0362 -1.2039 +23208TIP3 OH224246 10.719 7.769 3.923 0.3532 -0.2022 -0.1244 +23208TIP3 H124247 10.805 7.802 3.896 0.0434 -0.8174 -1.9668 +23208TIP3 H224248 10.657 7.826 3.878 -0.1827 -1.7169 -1.3916 +23209TIP3 OH224249 10.363 3.530 3.388 0.9485 0.0807 -0.4576 +23209TIP3 H124250 10.353 3.618 3.424 3.7957 0.5211 -0.4947 +23209TIP3 H224251 10.447 3.533 3.341 1.3708 -2.7745 -0.0382 +23210TIP3 OH224252 1.057 6.209 2.380 0.3403 -0.3352 0.2174 +23210TIP3 H124253 1.057 6.179 2.289 0.3339 1.1131 -0.2856 +23210TIP3 H224254 1.042 6.129 2.432 -0.7703 -1.0182 -1.0908 +23211TIP3 OH224255 8.683 3.604 19.709 -0.7012 0.0410 -0.1229 +23211TIP3 H124256 8.652 3.681 19.756 1.8375 0.6716 0.7045 +23211TIP3 H224257 8.622 3.593 19.637 -0.4559 3.6277 -1.0411 +23212TIP3 OH224258 5.549 9.354 21.124 -0.4140 0.2956 -0.0342 +23212TIP3 H124259 5.499 9.433 21.101 1.8243 1.6855 -0.3944 +23212TIP3 H224260 5.553 9.304 21.043 1.1955 1.6104 -0.8180 +23213TIP3 OH224261 5.707 10.902 22.415 0.1863 0.4539 -0.4668 +23213TIP3 H124262 5.646 10.838 22.452 -0.2669 0.7048 -0.7659 +23213TIP3 H224263 5.790 10.856 22.410 0.2264 0.3542 0.7100 +23214TIP3 OH224264 0.412 1.377 19.835 0.2018 -0.6494 0.2325 +23214TIP3 H124265 0.366 1.296 19.857 0.1375 -0.6804 -0.0177 +23214TIP3 H224266 0.489 1.376 19.891 -0.3020 -0.4082 0.9422 +23215TIP3 OH224267 7.239 8.397 3.294 0.2901 -0.2208 0.1761 +23215TIP3 H124268 7.174 8.328 3.280 0.9457 -0.8934 0.4166 +23215TIP3 H224269 7.249 8.438 3.209 0.1600 -0.6546 -0.0523 +23216TIP3 OH224270 1.065 4.427 1.873 -0.1400 -0.2610 -0.6851 +23216TIP3 H124271 1.038 4.487 1.803 -0.9319 0.6354 0.3625 +23216TIP3 H224272 0.984 4.389 1.906 0.3207 -1.6504 -1.0655 +23217TIP3 OH224273 2.452 1.352 21.256 -0.2223 -0.3499 0.1050 +23217TIP3 H124274 2.401 1.313 21.185 -0.0423 -0.9913 0.3156 +23217TIP3 H224275 2.395 1.344 21.333 0.6113 -2.1498 0.5988 +23218TIP3 OH224276 0.251 6.680 21.876 -0.2833 0.0864 0.4047 +23218TIP3 H124277 0.248 6.671 21.780 -0.9055 -0.9672 0.5034 +23218TIP3 H224278 0.167 6.720 21.899 0.2016 1.0877 0.4468 +23219TIP3 OH224279 3.941 0.921 22.296 0.5649 0.1007 -0.3298 +23219TIP3 H124280 4.008 0.884 22.239 -0.3795 -0.8823 -0.8360 +23219TIP3 H224281 3.873 0.855 22.300 -0.3877 1.0714 0.1742 +23220TIP3 OH224282 4.310 8.768 0.322 -0.3270 0.2530 0.0870 +23220TIP3 H124283 4.219 8.791 0.303 -0.3439 -1.2383 -1.9716 +23220TIP3 H224284 4.360 8.847 0.299 -0.9281 0.4697 -0.4992 +23221TIP3 OH224285 11.296 5.207 21.776 0.3508 0.0404 0.1328 +23221TIP3 H124286 11.243 5.279 21.809 0.0565 0.0223 -0.3002 +23221TIP3 H224287 11.288 5.212 21.681 0.7826 -0.2199 0.0805 +23222TIP3 OH224288 7.953 6.268 19.726 0.8318 0.1838 -0.2877 +23222TIP3 H124289 7.991 6.233 19.806 0.0340 0.4018 0.2002 +23222TIP3 H224290 7.900 6.197 19.691 1.3548 0.0137 -0.7534 +23223TIP3 OH224291 2.105 9.361 22.065 0.2034 -0.1411 0.1098 +23223TIP3 H124292 2.125 9.297 22.133 -0.2320 -0.9489 -0.5086 +23223TIP3 H224293 2.015 9.389 22.084 0.0989 -0.3310 -0.1062 +23224TIP3 OH224294 11.199 7.260 19.311 -0.0234 0.2750 0.7390 +23224TIP3 H124295 11.222 7.310 19.389 -1.2377 0.3163 1.0844 +23224TIP3 H224296 11.107 7.281 19.295 -0.2008 -0.8700 0.1591 +23225TIP3 OH224297 8.540 7.392 22.353 0.6740 -0.1797 0.1241 +23225TIP3 H124298 8.543 7.393 22.257 -0.0027 -0.3126 0.0956 +23225TIP3 H224299 8.625 7.357 22.379 1.7581 1.9028 -0.3556 +23226TIP3 OH224300 3.985 7.494 20.718 -0.3439 0.8844 0.3154 +23226TIP3 H124301 3.994 7.400 20.737 -0.3960 0.8324 0.0848 +23226TIP3 H224302 3.958 7.533 20.801 0.6773 0.8414 0.6868 +23227TIP3 OH224303 5.441 7.171 20.675 0.1962 0.2778 0.8010 +23227TIP3 H124304 5.464 7.221 20.753 2.7988 -0.3161 0.5230 +23227TIP3 H224305 5.495 7.209 20.605 1.3874 -2.0486 0.3357 +23228TIP3 OH224306 9.918 6.889 0.776 -0.4011 0.0425 0.4154 +23228TIP3 H124307 9.850 6.923 0.718 0.3831 0.4641 -0.2798 +23228TIP3 H224308 9.958 6.967 0.814 -0.3364 -0.2034 0.8525 +23229TIP3 OH224309 8.309 3.543 3.230 -0.3936 -0.1734 -0.2585 +23229TIP3 H124310 8.397 3.505 3.222 -0.4584 -0.3327 -0.2038 +23229TIP3 H224311 8.257 3.476 3.274 -1.2289 -1.1814 -2.5864 +23230TIP3 OH224312 3.807 8.753 3.657 0.0979 0.1512 0.2296 +23230TIP3 H124313 3.808 8.657 3.650 1.7229 0.0850 0.9491 +23230TIP3 H224314 3.819 8.770 3.750 -0.7701 1.0758 0.1859 +23231TIP3 OH224315 10.961 10.238 1.974 0.5622 0.0969 0.0652 +23231TIP3 H124316 10.923 10.264 2.058 -0.8360 0.1402 -0.5468 +23231TIP3 H224317 10.922 10.153 1.955 -2.7053 1.9015 -2.5287 +23232TIP3 OH224318 7.845 8.444 0.898 -0.1377 -0.3342 -0.5044 +23232TIP3 H124319 7.773 8.415 0.954 -0.4530 1.8763 0.3208 +23232TIP3 H224320 7.806 8.453 0.811 -0.8256 0.5921 -0.1185 +23233TIP3 OH224321 9.788 8.434 3.699 0.5221 -0.0311 -0.0881 +23233TIP3 H124322 9.884 8.443 3.696 0.5393 -0.4033 -0.6920 +23233TIP3 H224323 9.773 8.341 3.715 0.2541 -0.0030 -0.1739 +23234TIP3 OH224324 4.463 4.711 2.575 -0.4636 -0.4235 0.3577 +23234TIP3 H124325 4.545 4.729 2.529 -0.7316 1.4913 0.5503 +23234TIP3 H224326 4.397 4.709 2.507 -0.3673 -1.4018 0.2702 +23235TIP3 OH224327 7.964 6.722 0.793 -0.1797 0.6264 -0.1134 +23235TIP3 H124328 7.976 6.812 0.821 -1.3470 1.0783 -0.9807 +23235TIP3 H224329 8.032 6.708 0.727 0.1199 0.8041 0.1559 +23236TIP3 OH224330 10.881 2.843 22.232 -0.4556 -0.0222 0.2181 +23236TIP3 H124331 10.873 2.855 22.327 0.4422 0.3457 0.2528 +23236TIP3 H224332 10.850 2.925 22.194 -3.9373 -1.2636 0.0127 +23237TIP3 OH224333 0.448 5.842 0.818 -0.3061 0.0045 -0.1908 +23237TIP3 H124334 0.514 5.796 0.870 -0.9004 -1.4930 -0.6872 +23237TIP3 H224335 0.498 5.890 0.752 0.3054 -1.3942 -0.7776 +23238TIP3 OH224336 1.604 2.850 1.464 -0.3793 -0.4951 -0.1969 +23238TIP3 H124337 1.570 2.835 1.376 0.5782 0.6966 -0.7866 +23238TIP3 H224338 1.636 2.764 1.491 0.0696 -0.7046 -1.3363 +23239TIP3 OH224339 2.555 4.190 20.911 -0.0638 0.3055 0.0907 +23239TIP3 H124340 2.594 4.224 20.991 0.0784 0.1021 0.1068 +23239TIP3 H224341 2.461 4.200 20.924 -0.1710 -1.5780 1.1217 +23240TIP3 OH224342 10.288 1.073 20.135 -0.8187 0.4507 0.1217 +23240TIP3 H124343 10.305 1.001 20.196 0.3938 1.8538 1.5199 +23240TIP3 H224344 10.314 1.039 20.050 -0.2074 -0.7538 0.7663 +23241TIP3 OH224345 5.567 10.867 19.478 0.0487 0.3894 0.2006 +23241TIP3 H124346 5.529 10.808 19.412 -0.0030 1.1323 -0.4604 +23241TIP3 H224347 5.616 10.810 19.536 0.4274 -0.2564 -0.7207 +23242TIP3 OH224348 3.786 8.987 1.538 -0.1116 0.1817 -0.0893 +23242TIP3 H124349 3.718 8.987 1.470 1.9771 -1.0246 -2.3517 +23242TIP3 H224350 3.774 8.905 1.584 -0.0468 -0.1464 -0.6490 +23243TIP3 OH224351 10.759 6.771 0.468 -0.2404 0.3482 -0.4509 +23243TIP3 H124352 10.827 6.704 0.467 -1.1809 -0.6396 -0.3390 +23243TIP3 H224353 10.796 6.844 0.420 1.6552 0.6039 1.2983 +23244TIP3 OH224354 3.293 0.351 1.699 0.0870 0.4164 -0.2205 +23244TIP3 H124355 3.285 0.445 1.714 -0.6246 0.1574 1.1148 +23244TIP3 H224356 3.346 0.345 1.619 1.0757 1.9267 0.2671 +23245TIP3 OH224357 9.002 4.470 3.054 -0.2740 0.2632 0.1520 +23245TIP3 H124358 8.945 4.546 3.050 -0.3531 0.4943 3.2814 +23245TIP3 H224359 9.088 4.506 3.075 0.1527 -0.3689 -0.4758 +23246TIP3 OH224360 10.872 1.122 20.502 -0.0693 -0.1799 0.2645 +23246TIP3 H124361 10.812 1.177 20.552 -1.4037 0.0621 -1.4953 +23246TIP3 H224362 10.958 1.161 20.516 -0.7779 1.4512 0.2828 +23247TIP3 OH224363 1.640 5.557 20.748 -0.0588 -0.0362 -0.2479 +23247TIP3 H124364 1.595 5.548 20.832 1.6102 -0.2409 0.6565 +23247TIP3 H224365 1.569 5.557 20.683 -1.4676 1.0828 1.1953 +23248TIP3 OH224366 10.534 2.139 22.393 0.2171 -0.2228 0.2381 +23248TIP3 H124367 10.455 2.095 22.426 0.1811 -1.1017 -0.9493 +23248TIP3 H224368 10.603 2.112 22.453 -0.3405 0.4377 1.2096 +23249TIP3 OH224369 0.501 7.290 20.829 0.4601 0.6045 0.2716 +23249TIP3 H124370 0.418 7.274 20.873 -0.2932 0.2883 -1.1901 +23249TIP3 H224371 0.540 7.203 20.819 0.9185 0.7377 0.8242 +23250TIP3 OH224372 10.333 3.289 21.890 0.0434 0.1984 -0.4196 +23250TIP3 H124373 10.330 3.354 21.820 1.8664 0.0955 -0.6357 +23250TIP3 H224374 10.306 3.337 21.969 -0.2228 0.7817 -0.8615 +23251TIP3 OH224375 3.731 7.291 0.531 -0.6397 0.5718 0.1050 +23251TIP3 H124376 3.818 7.300 0.570 -0.9099 1.2540 0.5623 +23251TIP3 H224377 3.747 7.252 0.446 0.1401 0.8772 0.1055 +23252TIP3 OH224378 9.049 4.833 20.560 0.1182 0.2974 0.1859 +23252TIP3 H124379 9.117 4.796 20.504 -0.1598 -1.2557 0.8192 +23252TIP3 H224380 9.064 4.794 20.646 0.0219 1.9989 1.0160 +23253TIP3 OH224381 2.219 4.415 19.196 0.1091 -0.1318 0.1871 +23253TIP3 H124382 2.164 4.349 19.239 -0.6147 0.6278 0.4583 +23253TIP3 H224383 2.172 4.435 19.115 1.8819 -2.1649 -1.4492 +23254TIP3 OH224384 11.322 7.209 20.398 -0.2394 0.4738 0.2251 +23254TIP3 H124385 11.320 7.144 20.469 -1.4211 0.4391 0.1715 +23254TIP3 H224386 11.268 7.171 20.329 0.3659 0.8084 -0.4451 +23255TIP3 OH224387 8.476 11.572 3.867 -0.0124 0.3088 0.3739 +23255TIP3 H124388 8.483 11.514 3.790 1.0158 0.9678 -0.0465 +23255TIP3 H224389 8.396 11.542 3.912 -0.0580 -0.7691 -0.3778 +23256TIP3 OH224390 11.144 11.002 3.563 -0.2057 -0.3606 0.6048 +23256TIP3 H124391 11.209 10.990 3.633 1.1952 2.7019 -0.0328 +23256TIP3 H224392 11.191 11.048 3.494 -1.8715 -2.2345 -1.9591 +23257TIP3 OH224393 6.785 6.448 22.338 -0.5912 -0.5901 0.5993 +23257TIP3 H124394 6.824 6.362 22.321 -0.1205 -0.4162 0.7636 +23257TIP3 H224395 6.816 6.502 22.265 -0.3438 -0.3970 0.8429 +23258TIP3 OH224396 9.889 6.569 2.212 0.0744 -0.0249 -0.1839 +23258TIP3 H124397 9.955 6.524 2.265 0.0282 1.3267 1.1047 +23258TIP3 H224398 9.815 6.508 2.210 0.0340 -0.0784 1.4489 +23259TIP3 OH224399 3.272 9.712 2.540 0.1938 -0.1253 -0.1053 +23259TIP3 H124400 3.211 9.732 2.611 -0.0588 2.4827 -0.9494 +23259TIP3 H224401 3.229 9.643 2.490 -2.0554 1.5026 -0.5619 +23260TIP3 OH224402 6.108 8.773 3.403 0.1532 0.1663 -0.0412 +23260TIP3 H124403 6.018 8.767 3.371 0.5265 0.8430 -1.3165 +23260TIP3 H224404 6.131 8.684 3.429 -1.7461 0.3986 2.9305 +23261TIP3 OH224405 7.702 2.335 2.851 -0.1572 -0.2133 -0.0221 +23261TIP3 H124406 7.610 2.347 2.826 -0.3755 -1.6613 0.0033 +23261TIP3 H224407 7.733 2.263 2.795 0.1644 -1.5637 1.7960 +23262TIP3 OH224408 5.344 2.695 19.209 0.3111 -0.2035 -0.5658 +23262TIP3 H124409 5.437 2.691 19.188 0.3110 -0.0246 -0.6020 +23262TIP3 H224410 5.310 2.609 19.183 1.0947 -1.6091 2.5985 +23263TIP3 OH224411 1.145 5.397 0.965 -0.1070 0.2860 -0.0040 +23263TIP3 H124412 1.129 5.381 0.872 -0.7911 -0.6531 0.2697 +23263TIP3 H224413 1.168 5.312 1.001 0.1202 0.6365 0.7044 +23264TIP3 OH224414 10.979 11.031 19.762 -0.0512 -0.6036 0.5344 +23264TIP3 H124415 10.966 11.058 19.671 -0.0027 -2.7329 -0.1723 +23264TIP3 H224416 10.906 11.071 19.810 -0.9442 -0.6670 -0.7253 +23265TIP3 OH224417 9.997 7.787 19.242 -0.1702 0.0609 0.1880 +23265TIP3 H124418 10.024 7.827 19.325 -1.7360 0.0715 0.7194 +23265TIP3 H224419 9.906 7.762 19.256 -0.0050 -1.3373 -1.0223 +23266TIP3 OH224420 3.234 2.313 2.951 0.3118 0.0483 0.5261 +23266TIP3 H124421 3.227 2.222 2.920 0.2602 0.1136 0.3463 +23266TIP3 H224422 3.248 2.364 2.872 -1.1604 0.3700 0.4373 +23267TIP3 OH224423 2.830 8.582 2.048 -0.3012 -0.2267 0.4634 +23267TIP3 H124424 2.735 8.568 2.058 -0.5749 1.6642 0.8287 +23267TIP3 H224425 2.844 8.671 2.080 1.7709 -0.8147 1.3180 +23268TIP3 OH224426 9.454 4.761 0.296 0.1951 -0.0450 0.4723 +23268TIP3 H124427 9.528 4.719 0.339 0.9725 -0.7749 -1.4322 +23268TIP3 H224428 9.493 4.813 0.226 -1.0504 0.1381 -0.1195 +23269TIP3 OH224429 0.542 7.376 1.825 0.8584 0.1410 0.2926 +23269TIP3 H124430 0.449 7.394 1.811 0.9368 -0.6308 -1.5303 +23269TIP3 H224431 0.583 7.462 1.818 0.3902 0.3473 -0.0560 +23270TIP3 OH224432 11.058 10.118 3.179 -0.0773 0.6228 -0.0760 +23270TIP3 H124433 11.104 10.200 3.195 -0.7869 0.8092 1.0630 +23270TIP3 H224434 11.090 10.059 3.247 -0.5288 0.3367 -0.1122 +23271TIP3 OH224435 5.689 9.368 0.424 -0.9013 0.1510 0.4131 +23271TIP3 H124436 5.678 9.425 0.348 -0.9050 0.0640 0.3494 +23271TIP3 H224437 5.641 9.288 0.403 -0.9076 0.1284 0.5083 +23272TIP3 OH224438 9.560 0.639 20.678 0.5414 -0.0822 0.4328 +23272TIP3 H124439 9.550 0.717 20.624 -1.1579 0.0339 0.8314 +23272TIP3 H224440 9.470 0.611 20.696 1.0997 -2.0742 0.4089 +23273TIP3 OH224441 4.490 5.600 20.862 -0.6093 0.5908 1.2135 +23273TIP3 H124442 4.564 5.657 20.840 1.0837 -0.7661 3.0358 +23273TIP3 H224443 4.506 5.520 20.811 -1.6719 0.8182 0.4916 +23274TIP3 OH224444 3.179 5.805 1.559 -0.2815 0.3006 -0.3708 +23274TIP3 H124445 3.253 5.762 1.515 -0.9598 -2.2644 0.8015 +23274TIP3 H224446 3.212 5.824 1.646 -0.3985 1.0124 -0.4800 +23275TIP3 OH224447 6.554 4.602 0.424 0.2096 -0.1382 -0.0133 +23275TIP3 H124448 6.490 4.670 0.445 -0.9849 -0.6502 -1.8027 +23275TIP3 H224449 6.568 4.610 0.330 -1.5897 -3.6535 -0.7445 +23276TIP3 OH224450 3.960 9.097 3.400 0.5451 -0.4376 -0.0381 +23276TIP3 H124451 4.013 9.160 3.449 -2.4118 1.2167 1.2627 +23276TIP3 H224452 3.947 9.025 3.462 -2.6844 1.3859 1.6841 +23277TIP3 OH224453 0.284 9.015 20.647 0.3759 -0.2939 0.8380 +23277TIP3 H124454 0.204 8.990 20.601 -0.6270 2.3898 0.9464 +23277TIP3 H224455 0.262 9.004 20.740 0.7949 -1.3060 0.8240 +23278TIP3 OH224456 1.860 7.248 1.533 -0.6881 -0.7446 0.3417 +23278TIP3 H124457 1.914 7.326 1.527 -0.4638 -0.9007 0.3330 +23278TIP3 H224458 1.887 7.206 1.615 -1.2038 -0.5170 0.6348 +23279TIP3 OH224459 7.317 4.296 1.490 0.5437 0.1617 -0.1009 +23279TIP3 H124460 7.356 4.264 1.408 -1.6242 1.7317 -1.8390 +23279TIP3 H224461 7.370 4.254 1.558 1.9515 -1.8515 -2.2478 +23280TIP3 OH224462 1.487 3.550 21.945 0.1147 0.5733 -0.1397 +23280TIP3 H124463 1.577 3.528 21.968 0.4510 1.2718 -0.7078 +23280TIP3 H224464 1.444 3.567 22.028 0.5521 0.3848 0.1282 +23281TIP3 OH224465 6.277 1.934 2.526 -0.1800 -0.0135 0.7549 +23281TIP3 H124466 6.244 1.983 2.601 -1.1891 2.4147 -1.0981 +23281TIP3 H224467 6.345 1.991 2.489 -0.5470 -0.5593 -0.8265 +23282TIP3 OH224468 8.080 5.908 1.118 -0.1298 -0.1794 -0.0896 +23282TIP3 H124469 8.176 5.907 1.112 0.0209 -0.8229 1.6230 +23282TIP3 H224470 8.062 5.968 1.191 -1.0256 -0.2072 -0.2833 +23283TIP3 OH224471 8.170 4.464 2.420 -0.4506 0.2738 -0.0812 +23283TIP3 H124472 8.160 4.529 2.350 -1.0759 0.2663 -0.0052 +23283TIP3 H224473 8.094 4.407 2.410 -0.4500 0.1712 0.5038 +23284TIP3 OH224474 2.992 1.712 0.795 0.2315 -0.2290 -0.9913 +23284TIP3 H124475 2.972 1.626 0.758 -0.0370 -0.5552 -0.1189 +23284TIP3 H224476 2.969 1.774 0.726 -0.8947 -0.7788 -1.1391 +23285TIP3 OH224477 2.375 10.188 0.178 0.2264 -0.2731 -0.2879 +23285TIP3 H124478 2.468 10.167 0.169 0.0788 -0.7059 -0.8352 +23285TIP3 H224479 2.374 10.276 0.216 0.8643 -0.8471 1.1567 +23286TIP3 OH224480 9.393 3.464 0.673 0.5898 -0.1743 -0.6416 +23286TIP3 H124481 9.440 3.406 0.614 -0.7491 -1.2529 -0.7116 +23286TIP3 H224482 9.361 3.535 0.617 -0.6260 -1.1628 -1.2467 +23287TIP3 OH224483 8.956 1.430 3.566 0.4269 -0.4169 -0.0307 +23287TIP3 H124484 8.984 1.521 3.578 0.3255 -0.4292 0.3102 +23287TIP3 H224485 9.017 1.379 3.619 1.2314 -0.6659 -1.1570 +23288TIP3 OH224486 8.233 9.682 1.917 -0.2293 0.5221 0.0327 +23288TIP3 H124487 8.327 9.677 1.904 -0.1256 -1.4197 1.1428 +23288TIP3 H224488 8.196 9.614 1.861 -0.7354 -0.2601 1.2642 +23289TIP3 OH224489 9.604 0.675 3.055 0.2595 0.6502 -0.2888 +23289TIP3 H124490 9.648 0.699 3.136 0.4547 -0.8169 0.0620 +23289TIP3 H224491 9.674 0.666 2.991 0.4293 -0.8862 0.0733 +23290TIP3 OH224492 3.170 0.679 3.837 -0.2801 0.1901 -0.0462 +23290TIP3 H124493 3.098 0.728 3.798 -1.0637 -0.4458 0.5975 +23290TIP3 H224494 3.246 0.703 3.783 -1.2054 -0.1689 -1.5734 +23291TIP3 OH224495 4.317 8.752 19.091 0.1535 0.3566 -0.7176 +23291TIP3 H124496 4.244 8.730 19.035 -0.6961 -0.8274 0.7939 +23291TIP3 H224497 4.291 8.834 19.134 -0.0082 0.2819 -0.6730 +23292TIP3 OH224498 9.791 9.804 2.263 0.2111 0.1460 0.3983 +23292TIP3 H124499 9.774 9.710 2.271 0.7065 0.1563 1.9081 +23292TIP3 H224500 9.796 9.835 2.354 2.0174 1.2780 -0.0392 +23293TIP3 OH224501 2.478 11.493 3.561 -0.1916 0.0374 0.5105 +23293TIP3 H124502 2.487 11.475 3.468 -0.4342 -1.5839 0.7702 +23293TIP3 H224503 2.547 11.441 3.603 -1.0091 -0.4267 1.3256 +23294TIP3 OH224504 1.150 2.108 2.410 0.2373 0.2201 0.2199 +23294TIP3 H124505 1.080 2.158 2.367 -0.2506 -0.3132 0.3807 +23294TIP3 H224506 1.190 2.169 2.471 -1.3736 -0.0085 1.5531 +23295TIP3 OH224507 1.516 7.485 20.699 0.9747 -0.4834 0.0564 +23295TIP3 H124508 1.534 7.535 20.779 -0.6893 1.9683 -0.9562 +23295TIP3 H224509 1.452 7.419 20.726 1.7564 -0.8567 1.0639 +23296TIP3 OH224510 5.747 1.320 21.763 -0.4103 0.3912 -0.6301 +23296TIP3 H124511 5.804 1.291 21.692 0.9267 -0.8162 0.8655 +23296TIP3 H224512 5.786 1.284 21.842 -2.1280 1.2624 0.6972 +23297TIP3 OH224513 0.629 5.568 3.645 0.6262 0.7922 0.4977 +23297TIP3 H124514 0.715 5.604 3.622 0.4700 -0.3938 -2.4280 +23297TIP3 H224515 0.567 5.627 3.601 0.1309 -0.0992 -0.0218 +23298TIP3 OH224516 0.479 9.515 19.299 0.5017 0.4297 -0.5008 +23298TIP3 H124517 0.526 9.536 19.218 0.8749 1.3566 -0.0510 +23298TIP3 H224518 0.393 9.555 19.288 0.2044 -0.2638 -0.8241 +23299TIP3 OH224519 5.184 9.350 19.042 0.1602 0.4542 0.4690 +23299TIP3 H124520 5.131 9.275 19.017 0.5884 0.4982 -0.6232 +23299TIP3 H224521 5.229 9.376 18.962 -0.0582 1.9458 0.7931 +23300TIP3 OH224522 10.705 4.246 1.941 0.3200 0.5063 -0.3360 +23300TIP3 H124523 10.754 4.328 1.947 1.4163 -0.0445 -1.3022 +23300TIP3 H224524 10.768 4.179 1.969 -0.3646 -0.0770 -0.1530 +23301TIP3 OH224525 0.756 10.613 1.453 0.1047 -0.0067 0.4389 +23301TIP3 H124526 0.845 10.592 1.426 0.7954 1.9444 1.0466 +23301TIP3 H224527 0.761 10.622 1.548 -0.4704 1.2142 0.3790 +23302TIP3 OH224528 8.169 1.341 19.804 -0.3352 -0.5109 -0.1361 +23302TIP3 H124529 8.232 1.338 19.732 0.8684 -1.4613 0.8858 +23302TIP3 H224530 8.217 1.384 19.875 0.2373 -3.5594 1.5293 +23303TIP3 OH224531 11.571 6.880 20.933 0.0917 0.3501 0.7473 +23303TIP3 H124532 11.608 6.958 20.891 0.8746 -0.3090 0.1778 +23303TIP3 H224533 11.498 6.913 20.985 1.1800 1.6459 1.5385 +23304TIP3 OH224534 0.556 4.281 0.062 0.1335 0.8983 0.1023 +23304TIP3 H124535 0.470 4.241 0.077 -0.3140 1.2117 -1.4346 +23304TIP3 H224536 0.541 4.375 0.070 0.2056 0.9836 -0.6792 +23305TIP3 OH224537 11.275 1.372 3.086 0.3826 -1.0235 -0.0274 +23305TIP3 H124538 11.290 1.444 3.147 0.4366 -0.4089 -0.7481 +23305TIP3 H224539 11.183 1.348 3.100 -0.5493 1.1536 -1.7835 +23306TIP3 OH224540 5.669 9.543 0.172 0.0524 -0.0298 0.2615 +23306TIP3 H124541 5.690 9.476 0.106 0.7400 -0.2636 0.7035 +23306TIP3 H224542 5.583 9.575 0.147 -0.8305 -1.9015 0.6927 +23307TIP3 OH224543 3.294 11.089 2.992 -0.0386 0.9393 0.2692 +23307TIP3 H124544 3.222 11.151 2.988 -1.7164 -0.8541 1.0439 +23307TIP3 H224545 3.307 11.071 3.085 0.2127 -0.0587 0.0650 +23308TIP3 OH224546 7.935 5.676 3.690 -0.0988 -0.0351 0.1463 +23308TIP3 H124547 8.009 5.676 3.751 -0.8621 -1.2557 1.1388 +23308TIP3 H224548 7.878 5.606 3.722 0.0552 -1.6342 -2.7164 +23309TIP3 OH224549 0.048 5.330 2.826 0.4606 -0.2335 -0.3302 +23309TIP3 H124550 0.037 5.317 2.921 0.5351 0.8179 -0.1672 +23309TIP3 H224551 0.113 5.400 2.819 -1.1044 1.2021 -1.1084 +23310TIP3 OH224552 6.245 9.016 2.387 0.1817 -0.6508 -0.3444 +23310TIP3 H124553 6.230 8.962 2.465 0.0708 0.3863 0.3759 +23310TIP3 H224554 6.228 9.105 2.416 -1.5703 -0.3724 -2.0106 +23311TIP3 OH224555 7.236 10.267 21.273 -0.1778 -0.3866 -0.0539 +23311TIP3 H124556 7.175 10.250 21.345 -0.2808 1.0232 0.2268 +23311TIP3 H224557 7.231 10.189 21.218 -0.6945 -1.1570 1.0482 +23312TIP3 OH224558 5.346 8.926 2.059 -0.1664 -0.4752 0.0383 +23312TIP3 H124559 5.289 8.972 1.998 -0.4605 0.1359 0.7627 +23312TIP3 H224560 5.333 8.834 2.039 1.4143 -0.2678 -2.3317 +23313TIP3 OH224561 7.658 1.545 1.455 -0.0488 -0.0979 -0.1549 +23313TIP3 H124562 7.698 1.484 1.393 -0.7017 -0.6897 0.0012 +23313TIP3 H224563 7.564 1.530 1.447 -0.1232 -0.9843 1.7561 +23314TIP3 OH224564 4.027 10.040 0.748 0.3819 -0.3629 -0.7686 +23314TIP3 H124565 4.069 10.126 0.742 2.0588 -1.1590 -1.1474 +23314TIP3 H224566 4.024 10.022 0.842 -0.7374 0.4280 -0.6275 +23315TIP3 OH224567 0.849 5.609 3.306 0.2457 0.7506 0.4932 +23315TIP3 H124568 0.882 5.663 3.377 1.1667 1.6804 -0.6107 +23315TIP3 H224569 0.836 5.523 3.345 0.7155 1.2508 1.7815 +23316TIP3 OH224570 0.234 7.368 18.621 0.0786 0.4040 -0.2561 +23316TIP3 H124571 0.246 7.298 18.557 0.1869 -0.1854 0.3974 +23316TIP3 H224572 0.295 7.437 18.593 0.1489 0.1430 -0.7614 +23317TIP3 OH224573 9.332 2.280 20.380 -0.5435 0.0571 -0.8040 +23317TIP3 H124574 9.323 2.184 20.376 -0.4320 0.0112 -0.1948 +23317TIP3 H224575 9.323 2.300 20.473 -0.9625 0.6866 -0.9799 +23318TIP3 OH224576 1.484 5.243 22.111 -0.6288 0.2761 0.4328 +23318TIP3 H124577 1.460 5.292 22.033 0.4999 0.4020 0.1335 +23318TIP3 H224578 1.422 5.171 22.115 -0.9828 0.5356 -0.3272 +23319TIP3 OH224579 8.084 10.122 21.261 0.5230 0.3886 0.0480 +23319TIP3 H124580 8.153 10.097 21.322 0.3244 -0.9522 -0.2398 +23319TIP3 H224581 8.122 10.195 21.211 0.6867 1.5020 1.7177 +23320TIP3 OH224582 7.048 2.792 1.337 -0.0661 0.1544 -0.1230 +23320TIP3 H124583 7.137 2.823 1.354 0.1888 1.0557 -2.7002 +23320TIP3 H224584 6.993 2.870 1.346 -0.1798 0.2254 -1.2915 +23321TIP3 OH224585 1.619 2.440 2.762 -0.6258 -0.4962 -0.5696 +23321TIP3 H124586 1.543 2.383 2.769 -0.5272 -0.7467 -1.4576 +23321TIP3 H224587 1.694 2.380 2.758 -0.0620 -0.2557 3.0916 +23322TIP3 OH224588 2.927 3.396 19.819 0.1090 -0.5164 -0.2888 +23322TIP3 H124589 2.943 3.490 19.820 0.6194 -0.5864 -1.1323 +23322TIP3 H224590 2.833 3.387 19.828 -0.0772 0.1289 -1.4635 +23323TIP3 OH224591 2.399 2.856 22.348 0.5523 -0.1870 -0.1240 +23323TIP3 H124592 2.392 2.856 22.253 -1.2179 -1.2356 -0.0545 +23323TIP3 H224593 2.491 2.835 22.366 1.2057 1.2526 -1.5661 +23324TIP3 OH224594 6.031 9.441 22.455 -0.1780 -0.8802 0.0662 +23324TIP3 H124595 6.125 9.421 22.448 -0.5634 -2.5898 -0.8349 +23324TIP3 H224596 6.026 9.535 22.443 1.4765 -0.6548 0.7727 +23325TIP3 OH224597 3.016 4.145 21.741 0.2542 -0.1013 0.3086 +23325TIP3 H124598 2.924 4.117 21.746 0.6676 -1.4691 0.6254 +23325TIP3 H224599 3.017 4.206 21.667 -0.8269 -0.4452 -0.0251 +23326TIP3 OH224600 0.491 3.959 22.516 0.0456 -0.1204 0.3323 +23326TIP3 H124601 0.433 3.921 22.451 -0.2646 -1.5528 1.3930 +23326TIP3 H224602 0.562 3.998 22.466 -1.6204 1.3695 -0.9843 +23327TIP3 OH224603 3.044 6.251 0.172 -0.2442 0.3551 -0.3694 +23327TIP3 H124604 3.124 6.281 0.129 0.4670 -0.1366 0.5653 +23327TIP3 H224605 3.058 6.271 0.264 -0.0202 -2.1156 0.2099 +23328TIP3 OH224606 6.450 6.027 21.354 -0.4505 -0.2155 0.1237 +23328TIP3 H124607 6.479 6.115 21.331 -0.3859 0.0963 1.3238 +23328TIP3 H224608 6.372 6.012 21.300 0.2356 0.0933 -0.9723 +23329TIP3 OH224609 6.308 1.991 0.747 0.2408 0.1579 0.6912 +23329TIP3 H124610 6.391 2.040 0.756 0.7845 -0.8356 1.2861 +23329TIP3 H224611 6.335 1.904 0.718 -0.5316 -0.3854 1.5560 +23330TIP3 OH224612 1.616 9.514 21.981 1.3721 0.1497 -0.0607 +23330TIP3 H124613 1.582 9.502 21.892 -0.8714 -2.8043 1.0000 +23330TIP3 H224614 1.549 9.566 22.025 1.2728 -0.4010 0.4617 +23331TIP3 OH224615 1.049 4.100 0.955 -0.2053 -0.5253 0.3691 +23331TIP3 H124616 1.037 4.152 1.034 -0.0886 -1.2136 0.8470 +23331TIP3 H224617 1.051 4.010 0.986 -2.4584 -0.9969 -0.6630 +23332TIP3 OH224618 6.832 1.038 3.480 -0.0249 0.2693 -0.0759 +23332TIP3 H124619 6.808 1.130 3.468 0.3916 0.3522 -0.3082 +23332TIP3 H224620 6.751 0.995 3.505 -0.5228 0.4600 -1.2691 +23333TIP3 OH224621 9.611 3.922 20.560 -0.5796 0.1259 -0.3274 +23333TIP3 H124622 9.552 3.950 20.490 -0.0064 -0.7994 -1.2133 +23333TIP3 H224623 9.598 3.827 20.566 -0.2137 0.1140 0.4421 +23334TIP3 OH224624 3.290 2.246 1.964 0.0349 0.3952 0.2299 +23334TIP3 H124625 3.288 2.167 1.910 -1.1512 1.3101 -1.1501 +23334TIP3 H224626 3.318 2.215 2.050 2.4721 -1.0436 -0.9829 +23335TIP3 OH224627 9.961 11.405 4.169 0.3651 -0.9573 -0.3534 +23335TIP3 H124628 9.928 11.490 4.140 0.3316 -1.0878 -0.7004 +23335TIP3 H224629 10.056 11.412 4.159 0.2581 -2.2859 -4.2456 +23336TIP3 OH224630 11.003 7.936 21.643 0.2510 0.6887 0.3536 +23336TIP3 H124631 10.976 8.002 21.706 -0.2150 0.7491 0.0920 +23336TIP3 H224632 11.014 7.983 21.561 -2.0145 0.1341 -0.3166 +23337TIP3 OH224633 1.214 8.412 21.547 -0.4612 0.2110 0.0700 +23337TIP3 H124634 1.176 8.340 21.498 2.3426 -2.1283 1.0463 +23337TIP3 H224635 1.197 8.490 21.494 -2.1989 -1.3804 -1.8396 +23338TIP3 OH224636 3.765 9.641 20.923 -0.3678 -0.6620 -0.6052 +23338TIP3 H124637 3.735 9.598 21.003 0.1077 0.3288 0.1362 +23338TIP3 H224638 3.859 9.652 20.935 -0.2469 -0.7386 -1.4208 +23339TIP3 OH224639 7.737 1.278 2.691 0.1303 0.5502 0.5854 +23339TIP3 H124640 7.674 1.336 2.648 0.1579 -1.0129 -1.7623 +23339TIP3 H224641 7.683 1.210 2.731 0.2148 0.6655 0.8962 +23340TIP3 OH224642 1.224 6.955 22.265 0.2402 0.1077 -0.6194 +23340TIP3 H124643 1.172 6.902 22.326 0.6602 -0.2048 -0.5240 +23340TIP3 H224644 1.165 6.974 22.193 -0.8132 1.8961 0.6225 +23341TIP3 OH224645 1.001 7.998 2.821 -0.5260 -0.1793 0.3794 +23341TIP3 H124646 1.059 7.986 2.895 -0.9174 -2.9992 0.3656 +23341TIP3 H224647 1.007 7.915 2.772 -2.2538 0.5774 -1.2767 +23342TIP3 OH224648 3.041 2.357 1.208 -0.6593 0.3375 0.0935 +23342TIP3 H124649 2.994 2.440 1.200 -0.5401 0.4052 0.0861 +23342TIP3 H224650 3.052 2.327 1.117 -0.8604 0.2251 0.1078 +23343TIP3 OH224651 6.638 0.221 0.626 0.1668 -0.2079 -0.5160 +23343TIP3 H124652 6.691 0.214 0.706 1.1857 -1.5237 -1.2771 +23343TIP3 H224653 6.684 0.287 0.573 -0.3319 0.4301 -0.1705 +23344TIP3 OH224654 5.163 8.103 3.390 0.3242 -0.1102 0.0552 +23344TIP3 H124655 5.099 8.120 3.459 0.9106 0.6695 0.4170 +23344TIP3 H224656 5.198 8.016 3.411 0.8807 0.3452 1.0525 +23345TIP3 OH224657 7.012 3.596 3.251 -0.1554 0.3742 -0.5575 +23345TIP3 H124658 6.995 3.686 3.223 1.7572 0.6649 -0.9458 +23345TIP3 H224659 7.020 3.601 3.346 -1.1816 0.3785 -0.4564 +23346TIP3 OH224660 9.183 11.030 3.139 0.0215 0.4945 -0.2275 +23346TIP3 H124661 9.274 11.034 3.108 -0.3844 -1.4050 -1.9194 +23346TIP3 H224662 9.131 11.038 3.059 -1.2412 -0.2750 0.4899 +23347TIP3 OH224663 10.744 0.697 0.930 -0.2551 -0.4757 0.1729 +23347TIP3 H124664 10.787 0.747 0.861 -1.4976 -0.7119 -0.7963 +23347TIP3 H224665 10.737 0.608 0.895 -1.8246 -0.3696 0.1485 +23348TIP3 OH224666 8.866 2.452 3.552 0.3436 0.6425 0.4068 +23348TIP3 H124667 8.904 2.537 3.572 -1.1711 0.9356 2.4025 +23348TIP3 H224668 8.872 2.403 3.634 -1.6613 0.0088 0.2396 +23349TIP3 OH224669 10.590 11.555 0.992 0.4499 0.1269 -0.0172 +23349TIP3 H124670 10.600 11.641 0.951 0.0148 -0.3371 -1.1139 +23349TIP3 H224671 10.670 11.543 1.042 1.1547 0.5482 -1.0264 +23350TIP3 OH224672 0.316 5.034 2.835 -0.3450 0.7368 -0.3238 +23350TIP3 H124673 0.263 5.083 2.898 0.5560 1.9870 -0.4863 +23350TIP3 H224674 0.356 4.965 2.888 -1.4483 0.3005 -0.0328 +23351TIP3 OH224675 5.582 5.879 4.615 -0.3149 -0.0321 -0.4673 +23351TIP3 H124676 5.626 5.875 4.530 -1.3157 1.1597 -1.0822 +23351TIP3 H224677 5.496 5.842 4.599 -0.7234 0.7462 -0.1373 +23352TIP3 OH224678 8.055 10.146 0.077 0.1996 -0.4500 0.1286 +23352TIP3 H124679 8.049 10.125 0.170 -0.6460 0.0530 0.1955 +23352TIP3 H224680 8.022 10.069 0.032 2.0342 -1.3105 0.1675 +23353TIP3 OH224681 5.046 8.838 2.193 0.3516 0.0557 -0.4953 +23353TIP3 H124682 5.072 8.865 2.104 0.1480 -1.8929 -1.1919 +23353TIP3 H224683 5.125 8.800 2.230 1.7189 4.4843 1.8463 +23354TIP3 OH224684 2.899 6.794 0.132 -0.0566 -0.1521 0.0141 +23354TIP3 H124685 2.847 6.725 0.172 -0.2763 0.1795 0.2976 +23354TIP3 H224686 2.979 6.797 0.184 -0.4821 0.5046 0.6401 +23355TIP3 OH224687 1.663 1.654 2.900 0.2789 -0.2683 -0.2801 +23355TIP3 H124688 1.710 1.629 2.980 0.4903 1.0769 0.0315 +23355TIP3 H224689 1.667 1.749 2.898 -1.2534 -0.1882 -0.9760 +23356TIP3 OH224690 5.437 1.832 2.257 0.4875 0.0023 0.1642 +23356TIP3 H124691 5.445 1.911 2.309 -0.6997 -0.6047 1.3307 +23356TIP3 H224692 5.441 1.862 2.166 1.9241 1.1547 0.5705 +23357TIP3 OH224693 6.342 4.538 2.627 0.1973 -0.0790 -0.5481 +23357TIP3 H124694 6.287 4.541 2.549 -0.5687 -1.4112 -0.0896 +23357TIP3 H224695 6.430 4.522 2.594 -0.3160 -1.9568 -1.0995 +23358TIP3 OH224696 4.021 8.107 2.305 -0.3203 0.6025 0.3600 +23358TIP3 H124697 4.026 8.201 2.323 -0.4174 0.6813 -0.0142 +23358TIP3 H224698 4.102 8.088 2.257 -0.8705 0.7409 -0.6405 +23359TIP3 OH224699 0.123 1.155 3.304 0.3839 0.2839 0.7623 +23359TIP3 H124700 0.141 1.149 3.210 -0.6847 1.2635 0.4692 +23359TIP3 H224701 0.029 1.143 3.311 0.2811 1.4014 1.5696 +23360TIP3 OH224702 7.138 2.013 2.117 0.0221 0.0831 0.5774 +23360TIP3 H124703 7.117 1.927 2.081 -0.8889 0.2011 0.8024 +23360TIP3 H224704 7.069 2.070 2.083 0.3999 0.6480 0.7441 +23361TIP3 OH224705 0.539 11.539 1.199 -0.4921 -0.2448 0.1854 +23361TIP3 H124706 0.528 11.540 1.104 -0.1332 -1.7813 0.1081 +23361TIP3 H224707 0.488 11.614 1.230 -0.5025 0.3501 -1.2217 +23362TIP3 OH224708 0.584 7.969 2.364 -0.5150 0.4194 -0.1416 +23362TIP3 H124709 0.638 7.982 2.442 -0.5270 0.9327 -0.2154 +23362TIP3 H224710 0.507 8.024 2.378 0.3898 2.0962 -1.3703 +23363TIP3 OH224711 7.249 5.366 21.773 0.2610 -0.3040 -0.1611 +23363TIP3 H124712 7.331 5.328 21.742 -0.2758 -0.7300 -1.1091 +23363TIP3 H224713 7.242 5.449 21.726 0.8433 0.4318 1.0062 +23364TIP3 OH224714 8.842 0.461 2.055 0.1071 0.0821 0.1975 +23364TIP3 H124715 8.901 0.412 2.112 1.2214 0.1170 -0.8954 +23364TIP3 H224716 8.852 0.552 2.081 0.5080 0.0828 0.0355 +23365TIP3 OH224717 3.069 5.301 0.401 0.2454 0.2962 0.1659 +23365TIP3 H124718 3.043 5.211 0.423 2.0001 -0.8316 -1.9869 +23365TIP3 H224719 3.162 5.305 0.419 0.1139 1.8828 0.6672 +23366TIP3 OH224720 0.872 7.443 22.475 0.0438 -0.0307 -0.0724 +23366TIP3 H124721 0.807 7.472 22.411 -0.2869 1.1527 0.7658 +23366TIP3 H224722 0.956 7.465 22.436 -0.0996 -0.3695 -0.5865 +23367TIP3 OH224723 1.416 4.185 2.199 0.1182 0.8999 -0.6533 +23367TIP3 H124724 1.379 4.097 2.192 1.4524 0.2175 0.4076 +23367TIP3 H224725 1.344 4.240 2.229 -0.4532 -0.0535 -0.2509 +23368TIP3 OH224726 2.596 0.654 22.160 0.0722 0.2094 0.7250 +23368TIP3 H124727 2.597 0.604 22.241 -1.7999 -1.1724 -0.0381 +23368TIP3 H224728 2.507 0.689 22.154 -0.0802 -0.3754 -1.0880 +23369TIP3 OH224729 10.777 8.268 18.909 -0.6314 -0.0495 0.0086 +23369TIP3 H124730 10.815 8.330 18.971 0.2219 -0.1334 -0.4167 +23369TIP3 H224731 10.853 8.224 18.870 -1.2051 -1.2141 0.1490 +23370TIP3 OH224732 9.829 9.110 19.616 0.1649 0.0811 -0.1059 +23370TIP3 H124733 9.871 9.196 19.616 0.0534 0.1423 -0.7903 +23370TIP3 H224734 9.847 9.074 19.703 -1.8521 1.8023 1.0975 +23371TIP3 OH224735 9.805 10.204 1.635 -0.2336 0.2695 -0.0871 +23371TIP3 H124736 9.886 10.154 1.624 1.0383 1.5494 2.4908 +23371TIP3 H224737 9.738 10.138 1.653 0.4757 -0.7339 -0.9878 +23372TIP3 OH224738 0.607 10.142 3.537 -0.4370 0.0667 -0.3683 +23372TIP3 H124739 0.632 10.082 3.607 1.2547 0.5689 -0.4963 +23372TIP3 H224740 0.682 10.202 3.528 -1.2452 0.9576 -1.5796 +23373TIP3 OH224741 6.501 9.174 18.873 0.1621 -1.0268 -0.1048 +23373TIP3 H124742 6.443 9.110 18.830 0.9594 -1.2798 -0.8431 +23373TIP3 H224743 6.552 9.121 18.935 -0.0234 -0.9010 0.1526 +23374TIP3 OH224744 9.968 11.164 19.917 -0.2586 0.1848 -0.6532 +23374TIP3 H124745 10.002 11.142 19.831 3.2717 0.7583 0.4197 +23374TIP3 H224746 10.028 11.231 19.950 -2.4365 1.1663 1.6365 +23375TIP3 OH224747 6.430 10.991 3.174 -0.1815 0.2328 -0.0844 +23375TIP3 H124748 6.463 11.080 3.179 1.5884 -0.1787 -2.6571 +23375TIP3 H224749 6.372 10.982 3.250 1.2770 2.8372 1.4465 +23376TIP3 OH224750 4.622 0.827 22.058 0.0213 0.7145 -0.1366 +23376TIP3 H124751 4.608 0.906 22.111 -1.0294 -1.2200 2.7615 +23376TIP3 H224752 4.537 0.810 22.017 -0.6182 -0.3156 1.4950 +23377TIP3 OH224753 2.315 10.798 3.745 0.6970 -0.4454 0.5221 +23377TIP3 H124754 2.245 10.757 3.694 0.1869 0.1032 0.7601 +23377TIP3 H224755 2.292 10.891 3.747 -0.7648 -0.7258 3.9143 +23378TIP3 OH224756 10.835 7.527 20.848 0.0485 -0.1619 -0.3314 +23378TIP3 H124757 10.884 7.578 20.912 1.3783 0.3573 -1.7119 +23378TIP3 H224758 10.878 7.442 20.846 -0.9498 -0.7155 0.5434 +23379TIP3 OH224759 4.052 7.622 3.741 -0.0300 -0.6562 0.8604 +23379TIP3 H124760 4.144 7.649 3.739 -0.3452 0.4255 -0.0791 +23379TIP3 H224761 4.044 7.557 3.671 -0.0199 -0.6073 0.8135 +23380TIP3 OH224762 1.925 6.381 3.086 0.2198 0.0650 0.0846 +23380TIP3 H124763 1.960 6.389 3.174 0.9989 0.4174 -0.2529 +23380TIP3 H224764 1.997 6.406 3.028 0.1294 -1.3750 -0.7054 +23381TIP3 OH224765 7.503 11.383 2.792 -0.7950 -0.0464 0.4298 +23381TIP3 H124766 7.515 11.386 2.697 0.5984 0.5284 0.6026 +23381TIP3 H224767 7.448 11.458 2.812 -0.9255 -0.0526 0.1002 +23382TIP3 OH224768 4.717 2.402 21.800 -0.4832 0.4258 -0.2517 +23382TIP3 H124769 4.696 2.319 21.844 0.5250 1.1771 1.7669 +23382TIP3 H224770 4.656 2.465 21.838 1.5530 1.4548 1.4919 +23383TIP3 OH224771 2.643 0.569 20.356 -0.4444 0.6283 -0.4363 +23383TIP3 H124772 2.671 0.555 20.447 -1.1504 -0.8992 -0.4238 +23383TIP3 H224773 2.702 0.637 20.323 0.8257 0.1292 0.7040 +23384TIP3 OH224774 5.319 3.672 1.020 -0.4509 0.0791 0.1686 +23384TIP3 H124775 5.408 3.640 1.006 -1.2104 -0.8551 -4.1617 +23384TIP3 H224776 5.308 3.672 1.115 3.0751 -2.7178 0.8132 +23385TIP3 OH224777 4.423 7.127 3.429 -0.0294 0.3964 -0.0918 +23385TIP3 H124778 4.340 7.173 3.418 -1.0036 -1.5138 -1.2222 +23385TIP3 H224779 4.452 7.108 3.340 0.5484 -0.7625 0.3216 +23386TIP3 OH224780 5.023 8.806 19.113 -0.1391 -0.0729 0.5718 +23386TIP3 H124781 5.002 8.715 19.136 -0.4414 0.0864 0.9159 +23386TIP3 H224782 4.987 8.817 19.025 1.4097 -0.8178 -0.1974 +23387TIP3 OH224783 5.407 2.093 19.574 -0.3080 0.4077 -0.1605 +23387TIP3 H124784 5.413 1.997 19.579 0.2464 0.4840 0.9212 +23387TIP3 H224785 5.497 2.123 19.585 -0.5941 1.0872 0.3453 +23388TIP3 OH224786 4.165 9.888 20.041 0.4336 0.7609 -0.8415 +23388TIP3 H124787 4.197 9.953 20.104 1.2130 -0.6150 0.2317 +23388TIP3 H224788 4.245 9.846 20.008 -0.0860 -2.2067 1.3102 +23389TIP3 OH224789 4.163 2.109 2.982 -0.4949 0.2075 0.9114 +23389TIP3 H124790 4.097 2.040 2.968 0.3020 -0.0526 -2.4661 +23389TIP3 H224791 4.208 2.083 3.062 0.3322 -3.8297 -0.6093 +23390TIP3 OH224792 8.256 1.426 2.230 -0.2202 0.2970 -0.1628 +23390TIP3 H124793 8.192 1.400 2.296 0.4855 1.3843 0.9854 +23390TIP3 H224794 8.288 1.343 2.194 -2.1282 -0.2659 -0.6564 +23391TIP3 OH224795 1.010 6.707 19.271 -0.1337 -0.4772 -0.9782 +23391TIP3 H124796 1.060 6.625 19.267 1.1673 0.2449 -0.2634 +23391TIP3 H224797 0.940 6.688 19.333 0.7539 -0.7784 -0.0214 +23392TIP3 OH224798 3.201 10.803 22.397 -0.3173 0.0846 0.6008 +23392TIP3 H124799 3.254 10.836 22.324 0.0452 0.4591 1.0178 +23392TIP3 H224800 3.157 10.881 22.431 -1.6045 -0.3094 -0.0998 +23393TIP3 OH224801 3.987 7.627 0.205 -0.0415 -0.0539 0.1833 +23393TIP3 H124802 4.035 7.708 0.220 -0.1733 0.2792 -1.0758 +23393TIP3 H224803 4.040 7.579 0.141 -2.0599 1.0466 -2.5227 +23394TIP3 OH224804 5.029 0.905 1.049 -0.2475 0.5890 0.1345 +23394TIP3 H124805 5.074 0.831 1.089 -2.0900 -0.5466 0.1865 +23394TIP3 H224806 4.982 0.947 1.121 -0.0041 1.2414 -0.0720 +23395TIP3 OH224807 3.980 5.438 0.162 0.0807 -0.2161 0.1511 +23395TIP3 H124808 4.030 5.481 0.232 -0.4073 0.4949 0.0686 +23395TIP3 H224809 3.948 5.358 0.203 -0.8372 0.5572 0.9982 +23396TIP3 OH224810 1.338 7.636 1.060 -0.1244 0.2066 0.7608 +23396TIP3 H124811 1.261 7.581 1.045 0.5645 -0.8568 1.0001 +23396TIP3 H224812 1.368 7.660 0.973 -0.7813 0.7175 0.6688 +23397TIP3 OH224813 9.160 3.516 2.047 0.4367 0.7071 -0.3968 +23397TIP3 H124814 9.223 3.489 1.980 1.5972 1.3938 0.3826 +23397TIP3 H224815 9.188 3.604 2.072 2.1582 -0.6889 3.3426 +23398TIP3 OH224816 0.586 10.420 1.856 0.2338 0.2808 0.2536 +23398TIP3 H124817 0.495 10.393 1.868 0.0849 0.9788 0.6959 +23398TIP3 H224818 0.636 10.340 1.872 -0.3810 -0.5848 -1.8292 +23399TIP3 OH224819 3.906 1.822 21.008 0.3115 0.0431 -0.0606 +23399TIP3 H124820 3.943 1.859 20.927 -1.6353 0.1614 -0.9535 +23399TIP3 H224821 3.881 1.733 20.984 1.1077 -0.4489 0.8758 +23400TIP3 OH224822 10.481 0.724 1.136 -0.0956 -0.0355 0.3752 +23400TIP3 H124823 10.458 0.814 1.158 1.3031 0.2753 0.6515 +23400TIP3 H224824 10.512 0.728 1.046 3.1269 0.4255 1.3850 +23401TIP3 OH224825 1.907 1.532 0.733 -0.0574 -0.0213 0.9220 +23401TIP3 H124826 1.931 1.575 0.815 0.4348 0.9144 0.3156 +23401TIP3 H224827 1.881 1.605 0.676 0.1296 -0.6047 0.0834 +23402TIP3 OH224828 4.636 8.101 1.871 -0.7526 -0.2352 0.4086 +23402TIP3 H124829 4.623 8.056 1.788 -1.4006 -1.3310 1.0929 +23402TIP3 H224830 4.722 8.143 1.862 0.2969 -2.3213 0.0584 +23403TIP3 OH224831 7.437 3.095 21.582 0.2429 0.7520 0.1966 +23403TIP3 H124832 7.517 3.062 21.541 -0.3957 -0.6041 0.0211 +23403TIP3 H224833 7.459 3.104 21.675 0.7993 1.0622 0.0423 +23404TIP3 OH224834 11.155 11.263 3.705 -0.1262 -0.0769 0.1948 +23404TIP3 H124835 11.221 11.194 3.711 -1.4578 -1.3402 1.1521 +23404TIP3 H224836 11.081 11.229 3.755 -1.9915 0.7085 -1.8783 +23405TIP3 OH224837 6.938 8.480 19.488 0.2137 0.1369 0.3038 +23405TIP3 H124838 6.853 8.491 19.446 0.0977 -2.0971 -0.1865 +23405TIP3 H224839 6.926 8.513 19.577 -0.6408 1.4188 -0.2505 +23406TIP3 OH224840 11.482 10.148 2.170 -0.4851 -0.0993 0.4925 +23406TIP3 H124841 11.538 10.093 2.115 0.0148 0.7029 0.1835 +23406TIP3 H224842 11.536 10.167 2.247 0.2218 1.7688 -0.3976 +23407TIP3 OH224843 2.992 10.533 1.872 0.5424 0.0416 -0.0718 +23407TIP3 H124844 2.967 10.483 1.795 3.2116 1.0998 -1.7687 +23407TIP3 H224845 2.934 10.609 1.872 -0.7083 -0.8932 0.0809 +23408TIP3 OH224846 7.545 2.827 19.394 -0.0742 -0.1504 -0.0225 +23408TIP3 H124847 7.520 2.792 19.480 1.7115 -1.0934 0.1586 +23408TIP3 H224848 7.641 2.821 19.393 -0.0790 -0.4861 -2.2271 +23409TIP3 OH224849 1.729 3.740 1.341 -0.2927 0.2114 0.4713 +23409TIP3 H124850 1.763 3.672 1.282 1.9326 1.0706 0.6753 +23409TIP3 H224851 1.718 3.696 1.425 -3.2601 -0.9648 -0.4153 +23410TIP3 OH224852 2.879 11.409 0.512 0.5444 -0.3986 0.1390 +23410TIP3 H124853 2.948 11.433 0.573 0.9869 0.1442 -0.5703 +23410TIP3 H224854 2.864 11.487 0.459 1.3575 -1.3381 -1.5844 +23411TIP3 OH224855 10.059 5.181 21.926 0.1301 0.0836 0.1008 +23411TIP3 H124856 10.004 5.256 21.947 -0.8998 -0.3035 -1.0859 +23411TIP3 H224857 9.997 5.109 21.912 0.8413 -0.1826 -2.0243 +23412TIP3 OH224858 9.323 8.869 3.762 -0.0061 0.2738 -0.0470 +23412TIP3 H124859 9.401 8.913 3.796 -0.5003 -0.0559 1.6133 +23412TIP3 H224860 9.342 8.776 3.771 0.1546 0.1408 -1.4764 +23413TIP3 OH224861 0.109 7.135 20.816 -0.1623 0.0718 0.3043 +23413TIP3 H124862 0.155 7.204 20.863 -0.9357 0.3067 0.7221 +23413TIP3 H224863 0.035 7.179 20.773 0.5109 -0.1319 -1.1325 +23414TIP3 OH224864 3.385 3.887 21.903 0.0702 0.4164 -0.2918 +23414TIP3 H124865 3.340 3.856 21.825 -1.3406 1.7482 -0.0563 +23414TIP3 H224866 3.350 3.975 21.918 0.2469 0.1864 1.8767 +23415TIP3 OH224867 3.438 3.494 0.421 -0.0082 -0.3111 -0.1598 +23415TIP3 H124868 3.368 3.553 0.393 0.2129 -0.8119 -1.8722 +23415TIP3 H224869 3.463 3.448 0.341 0.4744 -2.0413 0.9537 +23416TIP3 OH224870 3.266 10.512 21.273 0.3837 0.1079 0.4590 +23416TIP3 H124871 3.322 10.466 21.210 1.1661 -1.4623 2.2087 +23416TIP3 H224872 3.180 10.472 21.262 0.4031 0.1603 0.0937 +23417TIP3 OH224873 1.296 7.284 1.350 0.5279 -0.4318 -0.1042 +23417TIP3 H124874 1.320 7.236 1.430 1.1422 1.3539 0.8555 +23417TIP3 H224875 1.200 7.287 1.352 0.5359 1.1108 1.6120 +23418TIP3 OH224876 2.860 10.101 2.987 -0.5212 -0.2175 -0.2178 +23418TIP3 H124877 2.790 10.164 2.970 -1.2671 -1.0864 -0.4360 +23418TIP3 H224878 2.838 10.063 3.072 0.2146 0.1765 0.1624 +23419TIP3 OH224879 9.100 4.945 0.940 -0.2140 -0.1105 -0.5145 +23419TIP3 H124880 9.074 4.997 0.863 0.3867 -0.5337 -1.0074 +23419TIP3 H224881 9.193 4.928 0.927 -0.0668 -0.0528 0.3952 +23420TIP3 OH224882 7.926 7.961 22.149 -0.0213 -0.7236 0.1938 +23420TIP3 H124883 7.918 7.915 22.065 -2.9304 0.5063 -0.3263 +23420TIP3 H224884 7.837 7.968 22.181 0.6503 1.8077 1.7665 +23421TIP3 OH224885 0.886 0.225 2.942 -0.3032 0.5400 -0.2538 +23421TIP3 H124886 0.835 0.153 2.979 1.6047 -0.9358 -0.3583 +23421TIP3 H224887 0.821 0.280 2.898 -1.9292 -0.6039 0.6138 +23422TIP3 OH224888 11.055 4.496 1.421 -0.5287 0.0473 -0.1629 +23422TIP3 H124889 11.029 4.568 1.363 1.1588 -1.2384 -2.7074 +23422TIP3 H224890 11.149 4.486 1.405 0.3227 0.2982 3.7371 +23423TIP3 OH224891 0.677 2.421 0.965 0.0111 0.2095 -0.4257 +23423TIP3 H124892 0.593 2.424 1.010 -0.1724 -0.2470 -0.7278 +23423TIP3 H224893 0.725 2.498 0.997 0.7938 -1.2820 2.2980 +23424TIP3 OH224894 9.424 4.672 19.897 0.2878 -0.3688 -0.3275 +23424TIP3 H124895 9.494 4.607 19.901 1.6717 1.0287 -0.4285 +23424TIP3 H224896 9.411 4.688 19.804 -2.1053 -2.5335 -0.4425 +23425TIP3 OH224897 6.464 11.126 1.916 -0.4592 0.1498 -0.5741 +23425TIP3 H124898 6.466 11.139 1.821 1.8153 -1.9138 -0.9109 +23425TIP3 H224899 6.519 11.197 1.951 -1.2265 0.8591 -0.7806 +23426TIP3 OH224900 7.828 0.756 0.237 0.1065 -0.0268 -0.0368 +23426TIP3 H124901 7.773 0.765 0.160 1.2237 2.1829 -0.6585 +23426TIP3 H224902 7.908 0.805 0.216 1.3808 -1.2159 1.6821 +23427TIP3 OH224903 4.333 10.678 1.951 0.0605 -0.4268 0.4828 +23427TIP3 H124904 4.411 10.625 1.932 -0.8849 -1.2184 -1.4107 +23427TIP3 H224905 4.367 10.751 2.003 1.9705 -1.0766 0.2517 +23428TIP3 OH224906 6.446 3.559 2.091 0.2050 -0.6479 0.3040 +23428TIP3 H124907 6.514 3.619 2.060 0.3560 -0.8127 0.3107 +23428TIP3 H224908 6.384 3.614 2.138 2.1699 -0.9068 3.4933 +23429TIP3 OH224909 9.209 10.827 1.339 -0.2605 -0.2351 -0.1026 +23429TIP3 H124910 9.164 10.805 1.257 -0.1412 1.4208 -0.6580 +23429TIP3 H224911 9.297 10.791 1.329 -0.7070 -1.4036 -0.0183 +23430TIP3 OH224912 4.673 1.270 3.250 -0.1062 -0.0243 0.2090 +23430TIP3 H124913 4.659 1.313 3.335 -0.5650 0.8877 -0.3062 +23430TIP3 H224914 4.588 1.276 3.207 0.4952 0.8689 -0.9020 +23431TIP3 OH224915 8.346 0.602 1.476 0.4612 -0.8190 -0.6862 +23431TIP3 H124916 8.356 0.554 1.558 -1.0989 -1.3661 -0.7894 +23431TIP3 H224917 8.298 0.681 1.499 -1.8116 -1.9291 -1.3214 +23432TIP3 OH224918 0.484 5.348 20.809 0.4977 0.1095 -0.2613 +23432TIP3 H124919 0.402 5.333 20.856 -0.6958 -0.0644 -2.2518 +23432TIP3 H224920 0.494 5.443 20.808 1.1107 0.0738 1.2240 +23433TIP3 OH224921 2.746 7.718 21.487 0.2566 0.5041 -0.4991 +23433TIP3 H124922 2.669 7.726 21.431 0.3439 -0.9645 -0.8614 +23433TIP3 H224923 2.817 7.692 21.427 0.1218 -2.1370 0.3962 +23434TIP3 OH224924 0.097 1.995 3.920 -0.4749 0.1689 -0.2383 +23434TIP3 H124925 0.028 2.024 3.979 -0.8231 -1.8743 0.4390 +23434TIP3 H224926 0.173 1.980 3.977 0.1670 1.1795 -0.7954 +23435TIP3 OH224927 9.803 7.018 1.454 0.6793 -0.3105 -0.1331 +23435TIP3 H124928 9.863 6.955 1.494 2.1681 1.5094 0.6826 +23435TIP3 H224929 9.858 7.095 1.435 -1.9159 3.2972 4.6251 +23436TIP3 OH224930 9.203 0.513 2.666 0.1526 0.0347 -0.0575 +23436TIP3 H124931 9.119 0.471 2.650 0.5127 -0.5640 -0.3891 +23436TIP3 H224932 9.193 0.601 2.630 -1.5036 1.2122 2.9333 +23437TIP3 OH224933 9.497 8.148 0.704 0.7203 -0.3753 0.6105 +23437TIP3 H124934 9.426 8.091 0.734 -0.4251 -0.1604 -1.4377 +23437TIP3 H224935 9.537 8.182 0.784 -0.8434 -1.2924 1.8401 +23438TIP3 OH224936 5.918 0.521 19.978 0.3168 -1.0283 -0.2459 +23438TIP3 H124937 5.825 0.540 19.962 0.3901 -1.0320 -0.6863 +23438TIP3 H224938 5.921 0.493 20.069 -0.6185 -4.0481 -0.9999 +23439TIP3 OH224939 1.745 8.965 19.842 0.1718 0.3825 -0.0622 +23439TIP3 H124940 1.734 8.879 19.802 0.8270 0.5371 -0.5988 +23439TIP3 H224941 1.667 9.014 19.815 -0.1816 -0.0332 0.2160 +23440TIP3 OH224942 6.834 9.943 20.713 0.0080 0.3091 -0.3940 +23440TIP3 H124943 6.922 9.905 20.709 -0.2265 -0.5739 1.6398 +23440TIP3 H224944 6.842 10.027 20.667 1.7390 -0.0320 -0.7952 +23441TIP3 OH224945 6.433 3.302 19.274 -0.1525 0.0951 0.1829 +23441TIP3 H124946 6.393 3.214 19.278 1.3406 -0.6456 -0.4196 +23441TIP3 H224947 6.413 3.341 19.359 -0.1610 -1.1482 0.7856 +23442TIP3 OH224948 6.512 2.415 22.416 -0.3918 -0.1984 0.3199 +23442TIP3 H124949 6.605 2.392 22.414 -0.5786 -0.9141 -0.9804 +23442TIP3 H224950 6.469 2.346 22.366 -1.3420 1.3616 -1.1272 +23443TIP3 OH224951 1.209 7.162 1.834 -0.1801 0.8056 0.0865 +23443TIP3 H124952 1.163 7.094 1.883 -1.0493 0.7865 -0.7274 +23443TIP3 H224953 1.209 7.131 1.743 -0.1008 1.6296 -0.2027 +23444TIP3 OH224954 6.940 9.438 0.148 -0.6864 0.0328 0.1191 +23444TIP3 H124955 6.891 9.518 0.127 -0.3022 0.2974 0.2235 +23444TIP3 H224956 6.956 9.445 0.242 1.7511 1.1996 -0.3129 +23445TIP3 OH224957 8.320 10.298 1.579 0.6881 0.4522 0.3496 +23445TIP3 H124958 8.276 10.285 1.495 2.2256 1.1240 -0.6037 +23445TIP3 H224959 8.254 10.338 1.635 -0.1500 0.6642 -0.7620 +23446TIP3 OH224960 1.790 10.412 1.120 -0.2221 0.0382 -0.2395 +23446TIP3 H124961 1.824 10.341 1.067 -2.2162 -2.3001 1.4154 +23446TIP3 H224962 1.765 10.371 1.203 -1.1406 2.7314 0.9343 +23447TIP3 OH224963 0.822 10.193 2.742 0.4036 0.3732 0.6247 +23447TIP3 H124964 0.727 10.196 2.728 0.2919 -1.1623 0.9243 +23447TIP3 H224965 0.842 10.273 2.791 -0.9344 0.0726 1.7012 +23448TIP3 OH224966 5.698 1.383 3.012 -0.0267 -0.6573 -0.5413 +23448TIP3 H124967 5.681 1.294 3.044 -0.4842 0.0176 1.2188 +23448TIP3 H224968 5.770 1.414 3.066 -0.7545 0.5086 -0.2200 +23449TIP3 OH224969 11.483 0.897 0.532 -0.1688 0.1474 0.1207 +23449TIP3 H124970 11.516 0.808 0.523 -1.9401 -0.4257 -1.3775 +23449TIP3 H224971 11.531 0.948 0.466 -0.2947 -0.0561 -0.1286 +23450TIP3 OH224972 7.683 9.204 21.552 -0.0879 0.0818 -0.2358 +23450TIP3 H124973 7.744 9.133 21.573 -2.2502 -1.8307 -0.0453 +23450TIP3 H224974 7.646 9.228 21.637 -0.3385 0.5241 -0.4733 +23451TIP3 OH224975 5.609 11.244 0.457 -0.6243 -0.1261 -0.4866 +23451TIP3 H124976 5.591 11.281 0.544 -0.9934 -0.2673 -0.4975 +23451TIP3 H224977 5.588 11.151 0.466 -0.2273 -0.2295 -0.6063 +23452TIP3 OH224978 3.372 0.856 1.222 -0.5144 0.2057 0.0322 +23452TIP3 H124979 3.419 0.774 1.235 0.1149 0.6257 0.4240 +23452TIP3 H224980 3.282 0.836 1.250 0.1181 0.2487 2.2901 +23453TIP3 OH224981 3.205 5.032 20.298 0.4987 -0.0735 0.4187 +23453TIP3 H124982 3.280 5.028 20.357 1.5829 -0.9460 -0.9531 +23453TIP3 H224983 3.202 4.947 20.256 1.5290 1.3494 -2.8339 +23454TIP3 OH224984 0.097 3.354 22.110 0.1682 -0.3421 0.3459 +23454TIP3 H124985 0.189 3.334 22.091 0.1391 -2.3071 1.9204 +23454TIP3 H224986 0.053 3.347 22.025 1.3764 0.1092 -0.3404 +23455TIP3 OH224987 0.337 1.015 3.954 0.4991 -0.4310 -0.1892 +23455TIP3 H124988 0.419 0.977 3.923 0.5956 0.4480 -1.0649 +23455TIP3 H224989 0.346 1.109 3.937 -0.2363 -0.1756 0.7450 +23456TIP3 OH224990 8.488 1.360 21.491 -0.5753 0.3303 -0.2439 +23456TIP3 H124991 8.574 1.390 21.521 -1.0435 1.0991 0.3479 +23456TIP3 H224992 8.508 1.299 21.419 0.4611 0.4537 -0.0758 +23457TIP3 OH224993 7.134 8.183 1.211 1.3056 -0.0420 -0.6418 +23457TIP3 H124994 7.105 8.269 1.179 -0.7199 -1.1355 -1.9746 +23457TIP3 H224995 7.192 8.150 1.143 2.3021 0.3478 -0.0021 +23458TIP3 OH224996 0.736 0.541 1.178 -0.5504 0.3226 -0.0328 +23458TIP3 H124997 0.798 0.595 1.129 0.3875 -1.5149 -0.9726 +23458TIP3 H224998 0.728 0.461 1.127 1.1607 -2.1367 3.1267 +23459TIP3 OH224999 3.566 11.171 19.968 0.2774 -0.6464 0.3549 +23459TIP3 H125000 3.562 11.158 19.873 -0.3549 1.7630 -0.0022 +23459TIP3 H225001 3.519 11.253 19.983 -1.3176 -1.9234 3.0031 +23460TIP3 OH225002 4.639 10.492 22.113 0.7412 -0.0639 -0.0504 +23460TIP3 H125003 4.720 10.503 22.162 1.1952 1.1733 -1.0204 +23460TIP3 H225004 4.571 10.484 22.180 1.6637 -1.2438 0.7755 +23461TIP3 OH225005 11.530 2.243 1.934 -0.0989 -0.3484 0.4210 +23461TIP3 H125006 11.517 2.236 1.840 1.1244 1.1961 0.1158 +23461TIP3 H225007 11.593 2.314 1.946 0.7790 -1.3457 2.3314 +23462TIP3 OH225008 6.808 7.205 21.782 -0.4718 0.0542 -0.1747 +23462TIP3 H125009 6.785 7.129 21.728 -0.2768 -1.1337 1.3584 +23462TIP3 H225010 6.744 7.206 21.852 -0.3271 1.1779 -0.0443 +23463TIP3 OH225011 9.193 5.951 20.147 -0.0422 -0.2819 -0.0232 +23463TIP3 H125012 9.145 5.989 20.221 0.6022 0.1012 0.2038 +23463TIP3 H225013 9.191 6.018 20.079 0.2753 -0.2164 0.0325 +23464TIP3 OH225014 5.231 10.573 19.701 -0.5980 -0.5008 -0.2290 +23464TIP3 H125015 5.146 10.553 19.740 -1.5725 1.0612 -1.3887 +23464TIP3 H225016 5.269 10.488 19.680 -2.3073 -1.2388 -0.5250 +23465TIP3 OH225017 10.063 10.691 20.049 -0.1776 0.5562 0.3005 +23465TIP3 H125018 10.063 10.780 20.011 -0.8832 0.5462 0.2633 +23465TIP3 H225019 10.145 10.653 20.019 0.0968 1.1710 0.2454 +23466TIP3 OH225020 9.038 9.252 19.649 0.3498 -0.1158 0.3165 +23466TIP3 H125021 9.106 9.186 19.642 -0.0487 -0.5089 0.0981 +23466TIP3 H225022 9.043 9.302 19.567 -1.2653 -1.7574 -0.8754 +23467TIP3 OH225023 7.526 5.524 3.036 0.1611 0.5893 0.2808 +23467TIP3 H125024 7.537 5.618 3.020 -1.2124 0.8079 0.5300 +23467TIP3 H225025 7.437 5.516 3.070 0.2130 -0.8277 0.1144 +23468TIP3 OH225026 4.692 10.817 20.039 -0.0708 0.0896 0.2631 +23468TIP3 H125027 4.734 10.899 20.067 1.1126 -0.3746 -0.0848 +23468TIP3 H225028 4.657 10.779 20.119 3.7795 -1.5194 1.4194 +23469TIP3 OH225029 0.154 4.640 3.695 0.1899 0.2891 -0.1612 +23469TIP3 H125030 0.163 4.547 3.716 0.3719 0.4040 0.2675 +23469TIP3 H225031 0.160 4.685 3.779 -1.7951 0.5731 -0.1149 +23470TIP3 OH225032 6.085 2.023 3.313 0.4558 0.2113 0.0434 +23470TIP3 H125033 6.173 2.036 3.347 -0.4038 0.4279 2.3592 +23470TIP3 H225034 6.035 2.098 3.346 -1.1053 -1.0968 0.7819 +23471TIP3 OH225035 2.463 4.059 19.592 0.0429 0.4758 0.8937 +23471TIP3 H125036 2.376 4.025 19.616 0.2226 -3.1413 -2.5851 +23471TIP3 H225037 2.444 4.128 19.528 -0.5052 -2.3043 -2.1845 +23472TIP3 OH225038 5.012 4.078 3.825 0.2517 0.1196 0.5687 +23472TIP3 H125039 4.942 4.114 3.879 -1.1006 -0.7552 -0.5242 +23472TIP3 H225040 5.075 4.043 3.887 -0.2983 0.9159 1.5887 +23473TIP3 OH225041 2.621 10.877 21.741 0.4881 0.6538 -0.4674 +23473TIP3 H125042 2.659 10.820 21.807 0.1103 1.2717 0.3096 +23473TIP3 H225043 2.688 10.944 21.726 0.8714 0.1064 -1.2666 +23474TIP3 OH225044 0.049 3.905 21.575 0.2480 -0.2085 -0.2844 +23474TIP3 H125045 -0.023 3.844 21.593 0.6287 -0.8653 -0.9217 +23474TIP3 H225046 0.048 3.965 21.649 -0.4961 -0.6500 0.0812 +23475TIP3 OH225047 9.880 6.513 0.962 0.1963 0.0313 -0.9718 +23475TIP3 H125048 9.816 6.519 0.892 1.0305 -0.4885 -1.7935 +23475TIP3 H225049 9.857 6.585 1.022 0.0521 1.0934 -2.2562 +23476TIP3 OH225050 5.901 4.547 21.977 -0.0053 -0.7027 -0.2992 +23476TIP3 H125051 5.909 4.632 22.020 -3.0228 -0.6413 0.3724 +23476TIP3 H225052 5.936 4.561 21.889 -1.7569 1.7546 -0.7105 +23477TIP3 OH225053 10.372 10.438 19.557 -0.0634 0.8406 -0.3064 +23477TIP3 H125054 10.279 10.462 19.553 -0.3802 -0.3063 -0.1327 +23477TIP3 H225055 10.378 10.375 19.628 1.1081 1.9058 0.5868 +23478TIP3 OH225056 0.713 4.188 21.604 0.1545 -0.1177 -0.4830 +23478TIP3 H125057 0.635 4.175 21.657 0.9004 0.8574 0.8940 +23478TIP3 H225058 0.720 4.282 21.592 0.9722 -0.2057 -0.8209 +23479TIP3 OH225059 6.589 3.841 3.596 0.0918 0.5615 -0.0428 +23479TIP3 H125060 6.619 3.931 3.610 0.4356 0.6209 -1.0849 +23479TIP3 H225061 6.538 3.820 3.674 1.9118 0.8444 1.2805 +23480TIP3 OH225062 9.457 0.056 1.035 0.4993 0.3986 -0.0522 +23480TIP3 H125063 9.363 0.039 1.028 0.2407 1.3009 0.9615 +23480TIP3 H225064 9.472 0.067 1.129 2.1299 -2.4735 0.1454 +23481TIP3 OH225065 10.977 1.559 0.242 -0.1506 -1.0260 -0.5447 +23481TIP3 H125066 10.943 1.595 0.160 -1.1948 -2.5778 -0.8370 +23481TIP3 H225067 11.022 1.633 0.284 -2.3303 0.6510 -1.0098 +23482TIP3 OH225068 9.338 9.806 1.579 0.1266 -0.1855 0.4439 +23482TIP3 H125069 9.264 9.818 1.518 1.9507 1.2675 -1.6551 +23482TIP3 H225070 9.344 9.890 1.625 -0.6445 -0.9591 2.0472 +23483TIP3 OH225071 10.334 9.532 22.398 0.2424 0.7738 -0.2677 +23483TIP3 H125072 10.416 9.557 22.355 0.2245 2.2257 0.5000 +23483TIP3 H225073 10.271 9.523 22.327 1.2086 -1.0773 -0.9500 +23484TIP3 OH225074 5.192 6.421 1.042 0.1265 0.4484 0.1924 +23484TIP3 H125075 5.099 6.412 1.023 -0.0883 -1.0657 1.7552 +23484TIP3 H225076 5.232 6.439 0.956 -1.3777 -0.6729 -0.7914 +23485TIP3 OH225077 6.406 1.508 1.942 -0.0601 -0.1520 0.5407 +23485TIP3 H125078 6.474 1.467 1.997 1.5629 -0.4711 -1.5738 +23485TIP3 H225079 6.452 1.531 1.861 -1.9373 1.9620 -0.0149 +23486TIP3 OH225080 2.213 2.652 0.219 -0.0412 0.1315 -0.2546 +23486TIP3 H125081 2.250 2.693 0.297 0.9996 0.0967 -0.7089 +23486TIP3 H225082 2.288 2.612 0.175 -0.4259 1.0745 -1.8389 +23487TIP3 OH225083 1.312 8.795 20.530 0.0655 0.3157 -0.1745 +23487TIP3 H125084 1.353 8.811 20.445 0.6119 -1.3160 -0.2485 +23487TIP3 H225085 1.221 8.822 20.518 0.3837 1.1103 -0.9344 +23488TIP3 OH225086 3.209 6.818 22.358 0.1324 0.1785 0.1861 +23488TIP3 H125087 3.172 6.765 22.287 -0.7385 0.7932 0.1628 +23488TIP3 H225088 3.152 6.895 22.362 0.1583 0.1413 1.5595 +23489TIP3 OH225089 9.125 11.404 2.884 0.2259 0.3426 -0.2693 +23489TIP3 H125090 9.203 11.397 2.940 0.6829 -0.2873 -0.9626 +23489TIP3 H225091 9.145 11.348 2.809 -0.6136 0.7272 -0.7907 +23490TIP3 OH225092 8.917 0.431 18.595 -0.0955 0.0582 0.4213 +23490TIP3 H125093 8.879 0.518 18.584 -0.5163 -0.3536 -1.9929 +23490TIP3 H225094 8.991 0.444 18.653 -1.4937 1.5946 1.9658 +23491TIP3 OH225095 4.843 4.841 21.060 0.2743 0.3701 -0.0994 +23491TIP3 H125096 4.913 4.904 21.049 -1.5365 2.1618 -2.4653 +23491TIP3 H225097 4.884 4.756 21.042 2.2533 1.0431 0.9036 +23492TIP3 OH225098 3.502 1.203 2.066 -0.2875 0.1381 0.3948 +23492TIP3 H125099 3.483 1.127 2.121 1.6405 -0.4115 0.3780 +23492TIP3 H225100 3.421 1.254 2.067 -2.3038 -2.7646 -1.0669 +23493TIP3 OH225101 9.902 8.957 19.868 -0.0773 0.9229 -0.1350 +23493TIP3 H125102 9.837 8.887 19.876 1.0019 -0.1657 -0.5341 +23493TIP3 H225103 9.895 9.006 19.950 -1.5355 0.9670 -0.2594 +23494TIP3 OH225104 5.048 6.544 21.108 0.0094 -0.3746 0.3735 +23494TIP3 H125105 5.067 6.615 21.169 -1.7226 0.9060 -0.4626 +23494TIP3 H225106 5.053 6.585 21.022 -0.5415 -1.3937 -0.1681 +23495TIP3 OH225107 5.372 3.265 0.562 -0.1699 -0.3033 -0.0571 +23495TIP3 H125108 5.344 3.174 0.552 -0.4876 -0.2968 0.6697 +23495TIP3 H225109 5.301 3.307 0.610 -1.8026 1.2880 -3.5016 +23496TIP3 OH225110 1.121 5.694 19.868 0.5105 0.4911 -0.4316 +23496TIP3 H125111 1.072 5.646 19.935 -0.7643 -0.1586 -1.7716 +23496TIP3 H225112 1.055 5.748 19.824 1.5745 2.0219 -0.2655 +23497TIP3 OH225113 1.838 6.623 0.251 0.0728 -0.0604 -0.3941 +23497TIP3 H125114 1.831 6.664 0.165 0.3546 -0.4108 -0.5841 +23497TIP3 H225115 1.925 6.647 0.283 0.0006 0.0012 -0.2416 +23498TIP3 OH225116 4.263 3.647 2.726 0.2433 -0.5228 0.2152 +23498TIP3 H125117 4.238 3.688 2.808 3.3597 -2.7820 2.5226 +23498TIP3 H225118 4.291 3.720 2.670 -0.2442 0.9320 1.7958 +23499TIP3 OH225119 4.770 7.461 2.196 -0.1413 -0.0478 0.4631 +23499TIP3 H125120 4.813 7.387 2.153 -0.0664 -1.5465 2.9040 +23499TIP3 H225121 4.825 7.480 2.272 -0.6242 1.9905 0.3579 +23500TIP3 OH225122 8.541 6.962 21.599 -0.8556 0.3273 -0.2293 +23500TIP3 H125123 8.571 7.044 21.637 -0.9807 0.1610 0.2282 +23500TIP3 H225124 8.619 6.926 21.556 -0.7452 0.5748 -0.2382 +23501TIP3 OH225125 5.589 2.377 19.919 0.2408 -0.0007 -0.6467 +23501TIP3 H125126 5.589 2.451 19.859 1.8171 0.4700 -0.0916 +23501TIP3 H225127 5.585 2.417 20.006 0.6442 -0.5791 -0.3600 +23502TIP3 OH225128 8.238 2.012 1.028 0.0377 -0.3909 0.2713 +23502TIP3 H125129 8.156 1.965 1.041 0.2350 -0.5962 0.7806 +23502TIP3 H225130 8.294 1.950 0.980 0.8367 -1.2860 2.2471 +23503TIP3 OH225131 2.594 11.493 21.296 0.2328 0.5910 0.0400 +23503TIP3 H125132 2.659 11.516 21.230 -0.5791 1.2349 -0.5575 +23503TIP3 H225133 2.590 11.398 21.296 0.1384 0.5915 -0.9475 +23504TIP3 OH225134 6.242 9.707 19.060 0.0078 0.4519 0.2988 +23504TIP3 H125135 6.260 9.701 18.966 -1.1924 0.9175 0.0158 +23504TIP3 H225136 6.184 9.632 19.077 0.4634 0.1951 0.7363 +23505TIP3 OH225137 4.243 7.682 19.730 -0.1110 -0.2661 -0.3438 +23505TIP3 H125138 4.240 7.684 19.825 0.6387 -1.2201 -0.2875 +23505TIP3 H225139 4.159 7.720 19.703 -0.3097 0.0586 0.6865 +23506TIP3 OH225140 9.420 0.165 3.186 -0.6310 -0.0509 0.0168 +23506TIP3 H125141 9.474 0.094 3.151 -0.2109 1.1389 -1.9589 +23506TIP3 H225142 9.465 0.245 3.158 -2.1690 0.9801 0.3515 +23507TIP3 OH225143 3.459 1.391 21.085 -0.1222 -0.0471 0.5898 +23507TIP3 H125144 3.507 1.404 21.167 1.1336 -1.1571 0.0570 +23507TIP3 H225145 3.526 1.365 21.022 -0.4725 3.6629 -1.6396 +23508TIP3 OH225146 1.240 9.622 3.232 -0.2224 -0.4598 -0.0358 +23508TIP3 H125147 1.293 9.559 3.183 -0.5376 0.9078 -2.2580 +23508TIP3 H225148 1.159 9.576 3.252 -0.9364 -0.4799 -2.6583 +23509TIP3 OH225149 8.963 7.353 19.782 0.3509 0.2757 0.1790 +23509TIP3 H125150 9.010 7.435 19.764 0.7063 1.1182 4.1452 +23509TIP3 H225151 9.026 7.300 19.830 -0.8456 -1.1123 0.2585 +23510TIP3 OH225152 9.316 9.902 18.938 0.1100 -0.5014 -0.3015 +23510TIP3 H125153 9.303 9.848 19.016 -1.8217 0.4524 0.0973 +23510TIP3 H225154 9.322 9.840 18.866 -0.5775 -1.2957 0.3184 +23511TIP3 OH225155 0.652 3.541 22.145 0.4729 0.2631 -0.3083 +23511TIP3 H125156 0.687 3.494 22.222 -0.0720 -0.7790 -0.6754 +23511TIP3 H225157 0.721 3.534 22.079 -0.3236 -1.7413 -1.0129 +23512TIP3 OH225158 2.473 9.057 21.795 -0.4124 0.4043 -0.1039 +23512TIP3 H125159 2.460 9.102 21.878 -2.6302 -0.5414 0.1429 +23512TIP3 H225160 2.417 9.104 21.734 -0.1555 0.0179 -0.6420 +23513TIP3 OH225161 11.157 10.751 0.146 -0.1130 -0.2840 0.0998 +23513TIP3 H125162 11.197 10.677 0.191 0.4558 -1.0805 -1.6164 +23513TIP3 H225163 11.177 10.827 0.201 1.3555 -1.0829 0.7240 +23514TIP3 OH225164 7.553 2.410 21.968 0.1886 -0.2536 -0.0025 +23514TIP3 H125165 7.529 2.490 22.015 0.6166 0.3154 -0.7408 +23514TIP3 H225166 7.561 2.344 22.037 -1.9129 -0.1129 0.4699 +23515TIP3 OH225167 0.763 9.830 3.892 -0.4567 -0.1005 -0.3271 +23515TIP3 H125168 0.688 9.815 3.951 0.1180 2.2724 1.1182 +23515TIP3 H225169 0.751 9.919 3.861 0.6395 -0.4559 -1.8658 +23516TIP3 OH225170 4.460 6.707 20.510 0.0700 0.1539 -0.0716 +23516TIP3 H125171 4.371 6.716 20.543 0.0779 -0.9000 0.2777 +23516TIP3 H225172 4.513 6.686 20.588 0.8788 2.1566 -0.0410 +23517TIP3 OH225173 0.814 4.335 2.023 -0.3399 0.3468 -0.6966 +23517TIP3 H125174 0.724 4.318 2.052 -0.2655 -1.3202 -1.3476 +23517TIP3 H225175 0.844 4.252 1.986 1.8361 0.5551 0.4180 +23518TIP3 OH225176 1.279 9.023 19.530 -0.3586 0.3703 -0.2934 +23518TIP3 H125177 1.363 8.993 19.497 0.0645 0.3203 0.7960 +23518TIP3 H225178 1.216 8.959 19.495 0.3129 -0.8067 0.5654 +23519TIP3 OH225179 4.283 5.106 2.598 -0.5312 0.1748 -0.2425 +23519TIP3 H125180 4.290 5.197 2.627 0.3093 0.1858 -0.4642 +23519TIP3 H225181 4.300 5.109 2.504 -1.4976 -0.0952 -0.4427 +23520TIP3 OH225182 11.475 11.069 0.557 0.1201 -0.2860 -0.4134 +23520TIP3 H125183 11.562 11.053 0.519 -0.1495 -0.9000 -0.7956 +23520TIP3 H225184 11.416 11.067 0.482 -0.1739 0.6054 -0.2129 +23521TIP3 OH225185 3.408 11.162 20.511 -0.3098 0.1565 -0.3538 +23521TIP3 H125186 3.418 11.069 20.487 -0.0370 0.0625 0.1203 +23521TIP3 H225187 3.401 11.161 20.606 -2.2452 0.4513 -0.4675 +23522TIP3 OH225188 10.295 11.434 0.496 0.1407 0.3632 0.1941 +23522TIP3 H125189 10.271 11.455 0.587 0.7259 1.3443 0.1415 +23522TIP3 H225190 10.331 11.345 0.501 -1.1774 -0.1656 0.6713 +23523TIP3 OH225191 10.068 0.856 3.172 -0.0513 0.0383 -0.2106 +23523TIP3 H125192 9.998 0.798 3.200 0.4467 -0.2688 0.4299 +23523TIP3 H225193 10.144 0.830 3.225 0.5592 0.3274 -0.9155 +23524TIP3 OH225194 10.540 8.504 22.483 0.2847 -0.2064 -0.4194 +23524TIP3 H125195 10.570 8.456 22.405 2.0004 0.9511 -0.5214 +23524TIP3 H225196 10.613 8.499 22.544 -0.2295 0.7009 0.2919 +23525TIP3 OH225197 2.225 5.066 19.480 -0.8560 -0.3849 0.4769 +23525TIP3 H125198 2.187 5.041 19.564 1.2112 -0.1337 1.5715 +23525TIP3 H225199 2.288 5.135 19.502 -0.1550 -0.4051 -1.2633 +23526TIP3 OH225200 10.511 5.687 2.914 0.6963 -0.2847 -0.1091 +23526TIP3 H125201 10.539 5.757 2.855 3.1304 0.3056 1.6103 +23526TIP3 H225202 10.591 5.643 2.940 -0.6145 -2.6368 0.2442 +23527TIP3 OH225203 9.311 4.813 1.841 -0.1587 0.5596 0.2085 +23527TIP3 H125204 9.311 4.872 1.917 1.8616 -0.8786 1.4274 +23527TIP3 H225205 9.250 4.853 1.780 -0.9605 2.4291 2.1000 +23528TIP3 OH225206 9.190 8.460 2.660 0.4820 0.3865 -0.1200 +23528TIP3 H125207 9.244 8.394 2.618 0.6315 1.1043 -1.1007 +23528TIP3 H225208 9.185 8.531 2.596 -2.3411 0.0002 -0.4440 +23529TIP3 OH225209 7.416 2.853 1.721 0.5896 -0.0382 0.2136 +23529TIP3 H125210 7.389 2.943 1.705 1.4970 0.4972 1.4650 +23529TIP3 H225211 7.451 2.822 1.637 2.5824 1.6503 0.3553 +23530TIP3 OH225212 5.184 1.337 20.325 0.0238 -0.2444 -0.0936 +23530TIP3 H125213 5.176 1.401 20.255 -0.1045 0.7400 0.7891 +23530TIP3 H225214 5.268 1.294 20.309 0.4564 0.6603 -0.2947 +23531TIP3 OH225215 4.049 1.582 19.835 0.4954 -0.1570 0.4822 +23531TIP3 H125216 3.988 1.548 19.770 -0.9692 -0.8326 2.1534 +23531TIP3 H225217 4.133 1.540 19.813 -0.0827 -0.7916 -0.6073 +23532TIP3 OH225218 10.574 3.674 2.779 -0.2759 -0.0425 -0.7096 +23532TIP3 H125219 10.601 3.763 2.758 0.6128 0.7137 2.9562 +23532TIP3 H225220 10.650 3.620 2.756 0.4112 0.6319 -0.1061 +23533TIP3 OH225221 2.646 9.225 21.543 0.0745 0.2854 -0.0531 +23533TIP3 H125222 2.664 9.146 21.493 1.8822 1.6785 -1.7851 +23533TIP3 H225223 2.657 9.296 21.480 0.5727 2.0304 1.8861 +23534TIP3 OH225224 4.896 2.742 1.566 0.0786 -0.0515 -0.1261 +23534TIP3 H125225 4.853 2.825 1.544 0.1921 0.8688 2.7558 +23534TIP3 H225226 4.830 2.675 1.544 -0.6625 0.9027 -0.9176 +23535TIP3 OH225227 9.450 4.920 1.582 -0.0222 0.0364 -0.0839 +23535TIP3 H125228 9.509 4.978 1.630 -0.4998 0.5906 -0.1510 +23535TIP3 H225229 9.379 4.977 1.553 0.2750 -0.2725 -1.5082 +23536TIP3 OH225230 6.176 7.652 22.262 -0.7043 0.1263 -0.0490 +23536TIP3 H125231 6.088 7.622 22.243 -0.6911 -0.1370 0.3022 +23536TIP3 H225232 6.168 7.703 22.343 -1.0648 2.7233 -1.6067 +23537TIP3 OH225233 9.624 6.819 2.225 0.6306 0.1076 -0.3268 +23537TIP3 H125234 9.660 6.751 2.282 -0.1734 -0.2860 -0.2865 +23537TIP3 H225235 9.621 6.779 2.139 0.8574 0.3477 -0.4471 +23538TIP3 OH225236 3.719 0.989 0.191 -0.0057 0.2379 -0.3298 +23538TIP3 H125237 3.694 0.970 0.100 -1.6933 0.4866 0.0383 +23538TIP3 H225238 3.646 0.953 0.243 1.1056 -0.2272 0.9566 +23539TIP3 OH225239 4.247 0.865 1.978 -0.1114 -0.4120 -0.5967 +23539TIP3 H125240 4.202 0.831 2.055 -0.5487 0.8292 -0.2720 +23539TIP3 H225241 4.207 0.819 1.904 -1.2017 -0.0784 -0.2288 +23540TIP3 OH225242 9.341 4.581 21.802 0.4767 0.1122 0.9873 +23540TIP3 H125243 9.400 4.539 21.740 0.2444 -0.1374 0.9338 +23540TIP3 H225244 9.398 4.635 21.857 0.3900 3.5471 -1.8831 +23541TIP3 OH225245 1.193 9.867 19.373 -0.3385 0.5346 -0.2543 +23541TIP3 H125246 1.278 9.826 19.358 -0.2461 1.2937 -2.0974 +23541TIP3 H225247 1.130 9.799 19.354 -0.1653 0.2426 0.1944 +23542TIP3 OH225248 1.314 2.186 19.919 0.3795 -0.3572 -0.0486 +23542TIP3 H125249 1.283 2.163 19.832 1.1138 -2.7985 0.2501 +23542TIP3 H225250 1.270 2.269 19.940 -1.4247 -0.7830 -1.8805 +23543TIP3 OH225251 6.512 4.079 2.433 0.1709 -0.2012 -0.8094 +23543TIP3 H125252 6.426 4.036 2.431 0.2858 -0.7520 1.9573 +23543TIP3 H225253 6.492 4.173 2.434 -0.6716 -0.2881 2.1889 +23544TIP3 OH225254 2.284 6.281 22.396 -0.0833 -0.2365 -0.3865 +23544TIP3 H125255 2.288 6.204 22.453 2.3895 1.0875 1.4823 +23544TIP3 H225256 2.371 6.286 22.356 0.5782 2.5175 1.0854 +23545TIP3 OH225257 9.508 7.071 3.395 -0.0423 -0.3188 -0.3233 +23545TIP3 H125258 9.523 6.977 3.403 0.3218 -0.4193 -1.8792 +23545TIP3 H225259 9.445 7.079 3.323 0.4216 0.6499 -0.6386 +23546TIP3 OH225260 10.188 9.692 19.575 -0.1704 -0.3254 -0.1893 +23546TIP3 H125261 10.117 9.755 19.586 0.0776 0.1273 -1.0939 +23546TIP3 H225262 10.191 9.675 19.480 -0.1738 -1.6236 0.0182 +23547TIP3 OH225263 3.020 6.571 1.976 -0.4989 0.6676 0.5119 +23547TIP3 H125264 3.060 6.613 2.052 -0.0644 -0.2990 0.8280 +23547TIP3 H225265 3.041 6.629 1.903 0.6553 0.6572 0.8277 +23548TIP3 OH225266 0.555 2.843 1.335 0.1553 0.4116 -0.2966 +23548TIP3 H125267 0.552 2.810 1.424 -1.1263 0.2412 -0.3784 +23548TIP3 H225268 0.562 2.765 1.280 1.0290 0.5206 -0.3441 +23549TIP3 OH225269 2.561 9.873 0.719 -0.2637 0.1965 -0.0415 +23549TIP3 H125270 2.624 9.904 0.654 -1.2928 1.0208 -0.6916 +23549TIP3 H225271 2.504 9.813 0.671 -0.7415 0.4456 0.2033 +23550TIP3 OH225272 11.453 1.890 2.896 -0.5591 0.1100 -0.1560 +23550TIP3 H125273 11.381 1.948 2.868 -0.5437 0.3207 0.2239 +23550TIP3 H225274 11.409 1.811 2.925 -0.6019 0.0387 -0.4138 +23551TIP3 OH225275 5.579 2.297 21.594 0.7478 0.5724 0.0048 +23551TIP3 H125276 5.646 2.231 21.615 1.5509 1.0191 -1.0109 +23551TIP3 H225277 5.497 2.248 21.594 1.1321 -0.1060 0.7721 +23552TIP3 OH225278 9.399 8.570 3.481 0.0225 0.0513 0.6363 +23552TIP3 H125279 9.358 8.494 3.439 0.6599 0.8898 -1.6250 +23552TIP3 H225280 9.400 8.548 3.574 -1.0733 -2.0933 0.2040 +23553TIP3 OH225281 3.383 3.649 20.369 0.0270 0.1020 0.0394 +23553TIP3 H125282 3.384 3.571 20.425 -0.8949 0.3409 0.3988 +23553TIP3 H225283 3.470 3.651 20.330 0.4245 -0.5109 0.8615 +23554TIP3 OH225284 2.923 2.131 0.235 -0.5498 0.4907 -0.4139 +23554TIP3 H125285 2.893 2.115 0.145 1.8594 0.0096 -1.2201 +23554TIP3 H225286 2.981 2.056 0.253 0.4548 1.5391 0.8316 +23555TIP3 OH225287 10.808 10.131 1.476 -0.2855 0.1603 -0.4863 +23555TIP3 H125288 10.793 10.047 1.432 0.3010 -0.4856 0.4952 +23555TIP3 H225289 10.724 10.151 1.518 0.3063 -1.4272 1.6622 +23556TIP3 OH225290 6.647 6.174 21.631 -0.0477 0.0724 0.2196 +23556TIP3 H125291 6.563 6.149 21.593 0.0623 2.2524 -1.6680 +23556TIP3 H225292 6.660 6.264 21.603 2.8348 -0.1284 0.6130 +23557TIP3 OH225293 6.690 0.234 19.125 -0.2628 0.0871 -0.2235 +23557TIP3 H125294 6.671 0.286 19.047 -0.2043 -2.1184 -1.7853 +23557TIP3 H225295 6.635 0.156 19.117 0.4780 -0.6768 1.4313 +23558TIP3 OH225296 9.394 2.679 21.615 0.5776 -0.1760 -0.0664 +23558TIP3 H125297 9.331 2.737 21.573 -0.2160 0.2390 1.6160 +23558TIP3 H225298 9.361 2.668 21.704 2.2679 -0.9005 0.5130 +23559TIP3 OH225299 1.823 3.764 19.960 0.1316 0.7496 0.1270 +23559TIP3 H125300 1.855 3.684 20.001 0.6432 0.0581 -1.5481 +23559TIP3 H225301 1.729 3.750 19.950 0.4205 -0.3396 -1.5170 +23560TIP3 OH225302 4.577 10.220 1.855 0.0686 0.2893 -0.0675 +23560TIP3 H125303 4.638 10.276 1.808 1.3215 -0.4159 0.6776 +23560TIP3 H225304 4.630 10.146 1.884 -0.4525 1.0332 3.0955 +23561TIP3 OH225305 2.342 2.832 22.071 -0.6203 -0.2026 -0.1471 +23561TIP3 H125306 2.363 2.900 22.007 0.3577 -1.0142 -0.7112 +23561TIP3 H225307 2.246 2.829 22.072 -0.6716 0.9287 -0.3709 +23562TIP3 OH225308 0.270 1.197 3.048 0.1894 0.4239 -0.0273 +23562TIP3 H125309 0.281 1.181 2.954 -1.1984 1.8599 -0.4679 +23562TIP3 H225310 0.313 1.281 3.063 -0.1306 0.4933 0.5063 +23563TIP3 OH225311 8.808 9.003 1.033 -0.2040 0.0940 0.1571 +23563TIP3 H125312 8.896 8.998 0.995 -0.8536 0.1449 -1.4524 +23563TIP3 H225313 8.820 9.044 1.118 1.3060 0.2544 -0.1090 +23564TIP3 OH225314 0.407 0.518 19.138 -0.0181 -0.2974 -0.2570 +23564TIP3 H125315 0.487 0.568 19.132 -0.4055 0.4896 0.7599 +23564TIP3 H225316 0.408 0.460 19.062 1.1069 0.2741 -0.6904 +23565TIP3 OH225317 6.552 9.015 20.264 -0.5198 0.0244 0.4441 +23565TIP3 H125318 6.571 8.934 20.310 -0.5177 -0.2772 -0.0829 +23565TIP3 H225319 6.602 9.010 20.183 0.0103 0.8564 0.7054 +23566TIP3 OH225320 10.675 7.730 19.215 0.2603 0.0077 -0.3502 +23566TIP3 H125321 10.757 7.764 19.181 -0.9373 1.8889 -1.5498 +23566TIP3 H225322 10.625 7.808 19.240 -0.9214 -1.1103 0.9802 +23567TIP3 OH225323 4.323 5.880 19.063 -0.1373 0.3675 0.5951 +23567TIP3 H125324 4.396 5.890 19.001 -0.1647 0.2875 0.5494 +23567TIP3 H225325 4.253 5.933 19.025 -0.1728 0.2735 0.5267 +23568TIP3 OH225326 2.297 1.826 2.732 -0.1251 0.1509 0.3927 +23568TIP3 H125327 2.271 1.916 2.751 0.8558 0.5324 0.0456 +23568TIP3 H225328 2.377 1.836 2.679 -0.4666 -0.9104 -0.3493 +23569TIP3 OH225329 9.202 9.304 1.189 0.3514 -0.5939 -0.0672 +23569TIP3 H125330 9.207 9.279 1.097 3.6100 -0.9613 0.1066 +23569TIP3 H225331 9.259 9.381 1.196 -0.1008 -0.3763 1.6123 +23570TIP3 OH225332 7.638 9.496 1.969 0.1211 0.5703 0.0071 +23570TIP3 H125333 7.636 9.536 1.882 0.0763 -0.2540 -0.3812 +23570TIP3 H225334 7.552 9.515 2.006 -0.3124 -0.1061 -0.6175 +23571TIP3 OH225335 4.138 5.042 1.395 -0.1788 0.0964 0.3297 +23571TIP3 H125336 4.105 4.956 1.422 0.1247 -0.4965 -1.0832 +23571TIP3 H225337 4.159 5.031 1.302 -0.4347 1.7944 0.0391 +23572TIP3 OH225338 5.836 7.712 17.041 -0.4825 0.1031 0.2935 +23572TIP3 H125339 5.743 7.694 17.055 -1.1070 2.6920 0.0128 +23572TIP3 H225340 5.849 7.701 16.947 -0.0665 -1.8176 0.5332 +23573TIP3 OH225341 0.159 10.960 2.709 0.2174 -0.3380 -0.0135 +23573TIP3 H125342 0.179 10.883 2.655 0.0163 -0.3762 -0.0357 +23573TIP3 H225343 0.198 10.940 2.794 1.4521 0.1657 -0.4265 +23574TIP3 OH225344 2.424 8.038 22.132 -0.5037 -0.6415 -0.0672 +23574TIP3 H125345 2.368 8.057 22.056 0.6267 0.0440 -0.7716 +23574TIP3 H225346 2.509 8.075 22.108 0.0452 -0.9672 1.2935 +23575TIP3 OH225347 3.427 5.703 1.452 0.4733 0.5475 -0.2772 +23575TIP3 H125348 3.461 5.712 1.363 1.5191 0.1318 0.0702 +23575TIP3 H225349 3.413 5.609 1.463 0.8593 0.5414 0.1772 +23576TIP3 OH225350 8.753 9.214 21.906 -0.3420 0.1591 0.1191 +23576TIP3 H125351 8.768 9.235 21.999 0.2703 -2.7276 0.7671 +23576TIP3 H225352 8.677 9.155 21.907 -0.5063 0.3307 -1.2594 +23577TIP3 OH225353 10.884 9.827 3.247 0.0320 0.5859 0.1074 +23577TIP3 H125354 10.936 9.797 3.172 -1.0300 2.8208 -1.6205 +23577TIP3 H225355 10.949 9.846 3.314 1.0855 -0.7348 -0.4777 +23578TIP3 OH225356 2.352 6.496 22.204 -0.8992 -0.0200 0.3994 +23578TIP3 H125357 2.382 6.410 22.236 -0.1064 0.1237 0.0700 +23578TIP3 H225358 2.407 6.559 22.250 0.0059 0.2082 -0.9126 +23579TIP3 OH225359 2.730 0.402 19.704 -0.0286 -1.0515 0.5193 +23579TIP3 H125360 2.727 0.384 19.610 -2.5682 -0.4759 0.4344 +23579TIP3 H225361 2.717 0.317 19.745 -0.8515 -1.0333 0.3083 +23580TIP3 OH225362 10.777 10.607 22.485 -0.5187 -0.3171 -0.4394 +23580TIP3 H125363 10.837 10.581 22.555 -1.0569 1.0010 0.5412 +23580TIP3 H225364 10.724 10.529 22.470 0.8002 -1.2111 -0.6958 +23581TIP3 OH225365 2.906 0.930 20.797 0.4258 -0.2405 -0.4969 +23581TIP3 H125366 2.863 0.846 20.816 -1.3951 0.2562 -2.1011 +23581TIP3 H225367 2.907 0.935 20.702 1.5607 1.0727 -0.4427 +23582TIP3 OH225368 9.948 8.663 21.625 0.2409 -0.1869 -0.4774 +23582TIP3 H125369 10.035 8.680 21.662 0.0302 0.8460 -0.4413 +23582TIP3 H225370 9.904 8.748 21.625 -1.5659 -1.0374 1.5179 +23583TIP3 OH225371 9.254 10.754 20.478 -0.0187 -0.1789 -0.5837 +23583TIP3 H125372 9.183 10.762 20.415 -1.2492 -2.5657 0.3654 +23583TIP3 H225373 9.219 10.791 20.559 0.5433 0.3826 -0.5917 +23584TIP3 OH225374 2.820 7.888 22.007 -0.0932 -0.0634 -0.5615 +23584TIP3 H125375 2.741 7.940 21.994 0.2590 0.9418 0.9734 +23584TIP3 H225376 2.808 7.810 21.952 -1.9433 0.2762 -0.6847 +23585TIP3 OH225377 4.856 0.939 1.722 -0.3631 0.1472 -0.1049 +23585TIP3 H125378 4.822 0.958 1.810 0.2333 -1.6763 0.5621 +23585TIP3 H225379 4.783 0.960 1.663 -0.6399 1.7917 0.7563 +23586TIP3 OH225380 2.371 6.599 3.038 -0.5773 -0.0481 -0.1779 +23586TIP3 H125381 2.347 6.690 3.020 0.5034 0.2756 -0.0701 +23586TIP3 H225382 2.460 6.590 3.004 0.4109 -0.2686 2.2333 +23587TIP3 OH225383 0.125 2.159 18.762 0.5445 -0.2064 0.2727 +23587TIP3 H125384 0.207 2.201 18.787 0.1810 0.4273 0.4115 +23587TIP3 H225385 0.068 2.231 18.736 -0.6488 -0.4466 2.0794 +23588TIP3 OH225386 0.787 10.870 2.966 -0.0724 -0.0619 -0.3338 +23588TIP3 H125387 0.727 10.827 3.027 1.6127 -0.4735 1.0958 +23588TIP3 H225388 0.731 10.930 2.917 -1.3901 1.2331 2.4682 +23589TIP3 OH225389 9.611 11.241 19.746 0.0044 0.5848 -0.1613 +23589TIP3 H125390 9.571 11.158 19.719 0.3710 -0.2516 1.7207 +23589TIP3 H225391 9.642 11.280 19.664 -1.1785 -0.5878 -1.2189 +23590TIP3 OH225392 3.924 0.582 1.758 -0.0975 -0.0395 0.1865 +23590TIP3 H125393 3.877 0.597 1.840 -0.6636 -0.8593 0.0244 +23590TIP3 H225394 3.884 0.644 1.696 0.2632 0.5087 0.5013 +23591TIP3 OH225395 7.245 5.554 2.117 -0.1273 -0.2416 0.1785 +23591TIP3 H125396 7.301 5.489 2.160 0.3597 -1.0730 -1.5808 +23591TIP3 H225397 7.156 5.528 2.140 0.0308 -1.9225 -0.8917 +23592TIP3 OH225398 3.671 8.921 2.406 -0.1041 0.2952 -0.4322 +23592TIP3 H125399 3.602 8.975 2.369 0.0397 -0.0323 -1.2082 +23592TIP3 H225400 3.644 8.906 2.496 0.5607 2.8432 0.2707 +23593TIP3 OH225401 5.229 4.948 0.797 0.5787 0.1694 0.4586 +23593TIP3 H125402 5.197 4.971 0.709 1.3313 -1.3069 -0.2470 +23593TIP3 H225403 5.150 4.936 0.849 0.1264 1.5931 0.1498 +23594TIP3 OH225404 11.051 0.141 21.942 0.1180 -0.0319 0.1020 +23594TIP3 H125405 10.989 0.127 22.014 1.3424 -0.8109 1.0445 +23594TIP3 H225406 11.076 0.233 21.950 -1.0837 0.3660 -0.4508 +23595TIP3 OH225407 7.106 6.285 4.388 -0.4468 0.0447 0.3150 +23595TIP3 H125408 7.144 6.348 4.449 1.7187 -0.4664 -0.4038 +23595TIP3 H225409 7.127 6.199 4.426 1.5438 -0.2996 -1.3773 +23596TIP3 OH225410 8.994 9.052 20.448 -0.1040 0.5362 0.1555 +23596TIP3 H125411 8.981 9.115 20.378 1.4799 -0.1470 -0.8059 +23596TIP3 H225412 9.075 9.080 20.491 -0.1694 -0.0044 0.6458 +23597TIP3 OH225413 11.352 4.865 19.865 0.4539 0.2955 0.9069 +23597TIP3 H125414 11.424 4.842 19.806 0.5111 -0.8918 1.4221 +23597TIP3 H225415 11.365 4.959 19.882 0.1831 0.8067 -1.2889 +23598TIP3 OH225416 2.311 0.293 2.606 0.4155 -0.1622 0.0144 +23598TIP3 H125417 2.294 0.296 2.512 0.7767 -1.4019 -0.1066 +23598TIP3 H225418 2.360 0.374 2.624 -0.9235 0.8293 -0.5650 +23599TIP3 OH225419 4.665 3.901 2.747 -0.0285 -0.3946 0.3172 +23599TIP3 H125420 4.659 3.808 2.766 1.4140 -0.4387 0.6356 +23599TIP3 H225421 4.678 3.943 2.832 0.4603 -0.0263 0.0705 +23600TIP3 OH225422 9.222 8.238 1.759 0.1524 0.1140 0.3953 +23600TIP3 H125423 9.162 8.293 1.709 1.6779 2.8421 1.3491 +23600TIP3 H225424 9.281 8.201 1.693 -1.8183 -1.8051 -0.4329 +23601TIP3 OH225425 7.753 9.294 3.086 -0.0313 -0.0518 0.7565 +23601TIP3 H125426 7.743 9.319 2.994 -0.3268 1.0311 1.0599 +23601TIP3 H225427 7.712 9.208 3.093 1.2690 -0.8140 -0.4114 +23602TIP3 OH225428 8.618 8.597 0.748 -0.0930 -0.2103 -0.4675 +23602TIP3 H125429 8.710 8.621 0.758 0.1026 -0.6184 -1.2005 +23602TIP3 H225430 8.592 8.564 0.833 -0.7377 3.6691 1.0733 +23603TIP3 OH225431 3.789 1.845 20.033 -0.6583 -0.1007 0.3142 +23603TIP3 H125432 3.792 1.770 20.093 0.8107 -0.4700 -0.1732 +23603TIP3 H225433 3.702 1.883 20.046 -1.0918 -1.3450 1.2320 +23604TIP3 OH225434 8.987 3.966 2.249 0.0852 -0.0140 -0.2298 +23604TIP3 H125435 8.955 3.915 2.323 0.3039 1.1736 0.7091 +23604TIP3 H225436 8.924 4.037 2.239 0.9992 0.8694 0.0066 +23605TIP3 OH225437 10.349 3.148 19.281 0.8685 -0.7899 0.3650 +23605TIP3 H125438 10.386 3.224 19.325 0.0565 0.7971 -1.5583 +23605TIP3 H225439 10.421 3.112 19.230 0.5371 0.6442 -1.2073 +23606TIP3 OH225440 0.676 5.131 21.994 -0.0261 0.5388 -0.8864 +23606TIP3 H125441 0.601 5.186 22.015 -0.5772 -0.8076 0.9275 +23606TIP3 H225442 0.751 5.191 21.994 -0.7881 1.5188 -0.4324 +23607TIP3 OH225443 9.268 3.711 2.769 -0.3409 0.0427 0.3636 +23607TIP3 H125444 9.305 3.666 2.694 1.1499 1.8784 -0.0921 +23607TIP3 H225445 9.339 3.715 2.833 0.1191 2.8736 -0.1797 +23608TIP3 OH225446 3.078 7.396 19.773 -0.0478 -0.0096 -0.3628 +23608TIP3 H125447 3.110 7.437 19.853 0.1089 1.1853 -1.0270 +23608TIP3 H225448 2.984 7.413 19.773 -0.1467 -0.5215 -0.1524 +23609TIP3 OH225449 5.010 1.286 2.812 0.0810 0.1483 -0.4406 +23609TIP3 H125450 4.982 1.195 2.820 -1.4831 0.6575 0.4005 +23609TIP3 H225451 5.080 1.296 2.877 -0.1498 -0.3101 -0.1187 +23610TIP3 OH225452 7.134 8.940 21.168 -0.0987 -0.4459 -0.4435 +23610TIP3 H125453 7.060 8.995 21.143 0.4763 0.6838 0.2781 +23610TIP3 H225454 7.178 8.920 21.085 0.6635 1.6304 -0.5939 +23611TIP3 OH225455 7.817 0.651 21.336 -0.0271 0.1938 0.1804 +23611TIP3 H125456 7.867 0.635 21.256 -0.1530 -0.2074 0.1800 +23611TIP3 H225457 7.764 0.572 21.348 0.2380 0.1070 0.8392 +23612TIP3 OH225458 8.382 3.429 2.036 0.2514 -0.0899 0.4445 +23612TIP3 H125459 8.347 3.365 1.975 -2.5780 0.6826 1.0747 +23612TIP3 H225460 8.470 3.449 2.003 -0.1355 -1.6541 -1.7659 +23613TIP3 OH225461 8.151 8.851 19.071 0.0507 -0.2704 0.3726 +23613TIP3 H125462 8.118 8.854 18.981 2.3718 -0.4272 -0.5438 +23613TIP3 H225463 8.120 8.933 19.110 0.2151 0.4859 -1.0210 +23614TIP3 OH225464 5.647 4.575 0.727 0.3038 -0.1066 -0.6814 +23614TIP3 H125465 5.552 4.576 0.720 0.3931 0.9479 -2.1451 +23614TIP3 H225466 5.671 4.483 0.712 -0.3797 -0.0436 -2.3351 +23615TIP3 OH225467 5.853 9.793 1.080 0.1350 0.0688 -0.0813 +23615TIP3 H125468 5.781 9.855 1.093 -0.1082 -0.0499 -0.8559 +23615TIP3 H225469 5.916 9.840 1.027 0.5226 0.0811 0.3798 +23616TIP3 OH225470 9.288 4.277 21.718 0.1831 0.4023 -0.0278 +23616TIP3 H125471 9.348 4.224 21.665 -0.1032 0.2894 -0.2403 +23616TIP3 H225472 9.297 4.243 21.806 -0.0709 -0.0699 -0.1799 +23617TIP3 OH225473 10.229 10.476 19.941 -0.2902 0.4781 -0.0120 +23617TIP3 H125474 10.167 10.405 19.955 0.0886 0.1895 0.2409 +23617TIP3 H225475 10.311 10.432 19.919 -0.5998 0.8871 -2.2013 +23618TIP3 OH225476 2.763 5.691 19.827 0.0576 -0.4394 0.0141 +23618TIP3 H125477 2.676 5.663 19.801 -0.1577 0.4680 -0.2772 +23618TIP3 H225478 2.754 5.718 19.919 -0.2483 0.7671 -0.3572 +23619TIP3 OH225479 2.993 7.861 20.060 0.6192 -0.0895 0.3446 +23619TIP3 H125480 3.081 7.833 20.033 0.6722 0.4873 -0.1176 +23619TIP3 H225481 2.938 7.843 19.984 0.2124 -1.0047 0.8523 +23620TIP3 OH225482 3.921 6.244 3.832 0.2659 -0.1602 0.0813 +23620TIP3 H125483 3.870 6.163 3.835 -1.7659 1.0920 2.2388 +23620TIP3 H225484 4.012 6.216 3.843 -0.3386 -2.1585 0.3024 +23621TIP3 OH225485 7.653 3.190 3.285 -0.1173 0.0175 -0.3820 +23621TIP3 H125486 7.667 3.099 3.312 0.0603 0.2988 0.4941 +23621TIP3 H225487 7.588 3.184 3.214 0.3886 -0.8407 -0.7868 +23622TIP3 OH225488 2.644 1.417 22.320 0.1038 0.0386 0.0531 +23622TIP3 H125489 2.706 1.397 22.390 1.3162 0.1039 -0.9606 +23622TIP3 H225490 2.691 1.395 22.240 -2.3574 -3.2847 -0.7367 +23623TIP3 OH225491 10.117 7.987 3.533 0.4411 0.0544 0.0735 +23623TIP3 H125492 10.046 7.930 3.502 0.6484 -0.0465 -0.2253 +23623TIP3 H225493 10.074 8.050 3.591 0.3625 -0.9946 1.1667 +23624TIP3 OH225494 0.966 5.073 0.517 0.4466 0.0598 -0.2251 +23624TIP3 H125495 1.023 5.098 0.444 -0.1250 -1.2685 -1.1522 +23624TIP3 H225496 0.919 5.154 0.538 0.1966 0.3426 -1.7195 +23625TIP3 OH225497 4.227 7.454 1.423 0.1814 -0.0684 -0.3858 +23625TIP3 H125498 4.250 7.447 1.516 -1.5362 1.1903 0.1773 +23625TIP3 H225499 4.276 7.530 1.391 0.3774 -0.1913 -0.3774 +23626TIP3 OH225500 1.933 8.995 19.519 0.2592 -0.4567 -0.0482 +23626TIP3 H125501 1.893 8.908 19.508 -1.7562 0.4254 -0.0626 +23626TIP3 H225502 1.928 9.012 19.613 0.4686 -0.2531 -0.0736 +23627TIP3 OH225503 1.490 4.924 2.654 0.7245 -0.2154 0.0340 +23627TIP3 H125504 1.471 4.994 2.592 -0.1332 -0.4409 0.0223 +23627TIP3 H225505 1.414 4.865 2.648 2.5567 -2.5682 -1.8630 +23628TIP3 OH225506 11.073 1.193 4.173 0.1904 -0.6155 0.1881 +23628TIP3 H125507 11.080 1.288 4.163 -1.3409 -0.6939 -2.5395 +23628TIP3 H225508 11.141 1.158 4.115 -2.1137 -1.1079 -2.4178 +23629TIP3 OH225509 3.539 9.235 3.212 0.0922 0.3287 -1.0735 +23629TIP3 H125510 3.534 9.313 3.267 -1.3552 -0.1031 -0.5400 +23629TIP3 H225511 3.452 9.228 3.172 0.2487 -0.9023 -1.2419 +23630TIP3 OH225512 9.364 10.764 20.880 0.7279 -0.0628 0.0298 +23630TIP3 H125513 9.281 10.780 20.835 0.2232 0.2274 1.0408 +23630TIP3 H225514 9.422 10.833 20.848 0.2662 0.3631 0.1005 +23631TIP3 OH225515 11.081 10.107 21.134 -0.1711 0.2164 -0.1123 +23631TIP3 H125516 11.041 10.152 21.208 0.6026 -0.3790 0.6932 +23631TIP3 H225517 11.149 10.168 21.104 1.5920 -0.7579 1.6433 +23632TIP3 OH225518 2.956 11.049 0.638 -0.3954 -0.0236 -0.1742 +23632TIP3 H125519 2.862 11.065 0.633 -0.5628 -0.8445 0.1125 +23632TIP3 H225520 2.980 11.077 0.727 0.0322 2.0548 -0.8895 +23633TIP3 OH225521 5.668 5.816 2.820 0.2801 0.4339 -0.4995 +23633TIP3 H125522 5.732 5.784 2.757 0.4648 1.3448 -0.7972 +23633TIP3 H225523 5.698 5.905 2.841 -0.2234 0.4278 0.2606 +23634TIP3 OH225524 8.084 3.857 2.314 -0.1878 0.2010 -0.6041 +23634TIP3 H125525 8.179 3.866 2.314 -0.2721 1.2326 -0.6118 +23634TIP3 H225526 8.063 3.826 2.402 0.1105 0.4772 -0.4340 +23635TIP3 OH225527 3.421 2.428 22.490 1.0861 -0.6581 0.2543 +23635TIP3 H125528 3.388 2.379 22.565 -0.7201 -0.6919 -0.5009 +23635TIP3 H225529 3.344 2.442 22.435 1.9654 1.1861 -0.5910 +23636TIP3 OH225530 0.395 5.476 21.131 -0.2060 -0.2529 0.0101 +23636TIP3 H125531 0.360 5.432 21.054 -0.1326 0.1082 -0.2311 +23636TIP3 H225532 0.319 5.499 21.184 -0.3207 0.2898 -0.3819 +23637TIP3 OH225533 6.560 1.481 18.687 0.1480 -0.5422 0.4238 +23637TIP3 H125534 6.646 1.523 18.687 0.8284 -1.8639 1.0472 +23637TIP3 H225535 6.574 1.399 18.734 -1.4986 -0.7141 0.6621 +23638TIP3 OH225536 11.049 10.873 1.873 -0.5077 -0.2374 -0.4681 +23638TIP3 H125537 11.055 10.784 1.907 -0.1268 -0.8834 -2.1480 +23638TIP3 H225538 11.128 10.917 1.904 -1.2710 -0.0834 1.3768 +23639TIP3 OH225539 7.311 10.254 1.803 0.6332 -0.1302 -0.2105 +23639TIP3 H125540 7.331 10.215 1.888 0.3761 2.1762 0.9784 +23639TIP3 H225541 7.395 10.259 1.758 1.2998 1.1954 1.0906 +23640TIP3 OH225542 6.932 8.574 21.651 -0.0342 0.0858 0.2952 +23640TIP3 H125543 6.884 8.551 21.730 -0.8004 2.5075 0.6333 +23640TIP3 H225544 7.006 8.626 21.682 0.9541 -0.8156 -0.4629 +23641TIP3 OH225545 1.950 9.934 3.023 0.5419 -0.0852 -0.3493 +23641TIP3 H125546 1.898 9.929 3.104 1.6803 2.2048 0.6135 +23641TIP3 H225547 2.001 9.853 3.022 -0.4758 -0.7643 0.5106 +23642TIP3 OH225548 1.512 10.181 21.519 -0.0519 -0.4500 0.1532 +23642TIP3 H125549 1.426 10.150 21.544 0.1597 -1.4499 -0.3043 +23642TIP3 H225550 1.506 10.195 21.424 0.0091 0.4197 0.2690 +23643TIP3 OH225551 4.329 2.556 21.762 0.3470 -0.2456 0.3858 +23643TIP3 H125552 4.299 2.637 21.721 1.1745 0.5739 1.3468 +23643TIP3 H225553 4.249 2.507 21.782 -0.2079 0.7082 0.5498 +23644TIP3 OH225554 10.613 3.781 19.657 -0.0701 -0.1057 0.2903 +23644TIP3 H125555 10.634 3.730 19.579 -2.5769 -1.3104 0.3008 +23644TIP3 H225556 10.695 3.826 19.679 1.4413 -1.8067 -1.4528 +23645TIP3 OH225557 6.200 4.060 22.482 0.7649 0.1995 -0.3277 +23645TIP3 H125558 6.285 4.066 22.526 0.2648 -0.3375 0.7807 +23645TIP3 H225559 6.136 4.080 22.551 -0.0705 -1.0301 -0.7077 +23646TIP3 OH225560 8.916 7.817 3.043 -0.0642 -0.2104 -0.1991 +23646TIP3 H125561 8.993 7.870 3.025 0.1081 -0.2905 0.3162 +23646TIP3 H225562 8.860 7.831 2.966 0.1381 0.4223 -0.2374 +23647TIP3 OH225563 1.114 3.557 3.615 0.0124 0.3737 -0.2989 +23647TIP3 H125564 1.113 3.541 3.710 -0.1468 -2.1286 -0.6579 +23647TIP3 H225565 1.041 3.618 3.600 1.9862 3.4245 1.4990 +23648TIP3 OH225566 10.688 6.368 21.874 0.1732 -0.5764 0.2046 +23648TIP3 H125567 10.640 6.433 21.824 -0.3306 -0.7314 0.4825 +23648TIP3 H225568 10.780 6.394 21.865 0.0460 -0.3137 -0.3723 +23649TIP3 OH225569 0.791 1.570 3.829 0.4841 0.5395 -0.2108 +23649TIP3 H125570 0.882 1.599 3.827 0.4266 1.0264 1.8913 +23649TIP3 H225571 0.783 1.523 3.912 -1.7643 2.5950 0.8358 +23650TIP3 OH225572 2.569 4.570 2.401 0.0076 0.1280 0.0728 +23650TIP3 H125573 2.513 4.499 2.432 1.2964 -1.6920 -1.5365 +23650TIP3 H225574 2.552 4.575 2.308 3.2040 -1.2926 -0.7335 +23651TIP3 OH225575 3.155 5.600 1.297 -0.0192 0.1988 0.3820 +23651TIP3 H125576 3.088 5.641 1.352 0.2198 1.5248 -0.2665 +23651TIP3 H225577 3.139 5.636 1.209 -0.3068 -1.7546 -0.4091 +23652TIP3 OH225578 5.041 2.760 21.609 -0.4064 -0.1528 0.0474 +23652TIP3 H125579 5.115 2.710 21.576 -0.8989 -1.3561 0.7058 +23652TIP3 H225580 5.038 2.739 21.702 -1.0581 0.5574 0.1962 +23653TIP3 OH225581 2.558 8.895 3.871 0.0952 -0.3977 -0.0623 +23653TIP3 H125582 2.572 8.802 3.885 -0.7357 -0.7772 -1.5637 +23653TIP3 H225583 2.551 8.905 3.776 -0.9854 1.0160 0.1265 +23654TIP3 OH225584 3.114 2.185 21.360 -0.8194 -0.3357 0.0724 +23654TIP3 H125585 3.127 2.228 21.275 -1.3528 -1.7582 -0.7594 +23654TIP3 H225586 3.089 2.257 21.419 0.2849 0.7973 -0.7775 +23655TIP3 OH225587 10.297 5.754 21.516 -0.2710 -0.7186 0.5628 +23655TIP3 H125588 10.235 5.817 21.479 0.9689 0.2810 0.0723 +23655TIP3 H225589 10.331 5.798 21.594 2.2613 0.3207 -0.9707 +23656TIP3 OH225590 3.896 9.045 3.138 0.2135 -0.3334 -0.2841 +23656TIP3 H125591 3.823 8.985 3.156 -0.9243 0.8045 -0.8882 +23656TIP3 H225592 3.929 9.068 3.225 -1.0044 0.1165 0.0883 +23657TIP3 OH225593 2.416 2.417 22.337 0.4473 0.0980 0.1418 +23657TIP3 H125594 2.486 2.465 22.380 1.9264 -0.9218 -0.9921 +23657TIP3 H225595 2.458 2.335 22.308 -1.3744 -0.8240 -0.0309 +23658TIP3 OH225596 5.674 7.130 0.393 0.6739 0.2981 0.1421 +23658TIP3 H125597 5.636 7.106 0.478 0.5443 -0.4427 -0.1141 +23658TIP3 H225598 5.632 7.213 0.370 2.3595 1.6843 1.8350 +23659TIP3 OH225599 2.068 1.328 0.399 0.5216 0.1813 -0.5538 +23659TIP3 H125600 2.023 1.301 0.479 1.0244 0.4097 -0.1814 +23659TIP3 H225601 2.047 1.261 0.335 -0.0042 0.0689 -0.2709 +23660TIP3 OH225602 6.769 4.237 2.980 -0.3045 0.1559 0.5237 +23660TIP3 H125603 6.847 4.214 3.031 -1.3080 0.1766 2.1385 +23660TIP3 H225604 6.705 4.169 3.002 -1.2650 1.0285 0.5168 +23661TIP3 OH225605 6.002 8.069 0.282 -0.4705 0.0058 0.4893 +23661TIP3 H125606 5.948 8.036 0.211 -0.0422 1.5681 -0.6074 +23661TIP3 H225607 6.003 7.998 0.346 -0.7142 -1.5314 -1.1322 +23662TIP3 OH225608 0.692 6.118 19.672 0.7559 -0.2732 -1.0971 +23662TIP3 H125609 0.699 6.175 19.749 1.1857 1.1605 -2.1570 +23662TIP3 H225610 0.713 6.031 19.705 -0.1735 0.1052 0.6357 +23663TIP3 OH225611 4.469 4.547 3.084 -0.1324 -0.1319 0.1827 +23663TIP3 H125612 4.539 4.610 3.066 -0.3880 0.2333 0.4532 +23663TIP3 H225613 4.390 4.600 3.090 -0.4593 -0.5606 -0.2709 +23664TIP3 OH225614 9.164 10.213 2.166 -0.3706 -0.3295 0.2160 +23664TIP3 H125615 9.084 10.181 2.206 0.5705 -0.4702 2.0658 +23664TIP3 H225616 9.204 10.268 2.233 0.1288 1.3428 -1.3852 +23665TIP3 OH225617 9.033 0.669 21.155 0.4863 -0.0224 0.2555 +23665TIP3 H125618 8.964 0.626 21.204 -0.5574 0.9616 -0.3177 +23665TIP3 H225619 9.088 0.711 21.222 -0.0742 0.0788 0.6534 +23666TIP3 OH225620 8.168 8.603 19.749 -0.4054 -0.1071 0.3670 +23666TIP3 H125621 8.176 8.587 19.655 0.3083 -0.1813 0.4349 +23666TIP3 H225622 8.172 8.516 19.789 -0.1069 -0.0352 0.4997 +23667TIP3 OH225623 4.499 7.240 0.793 0.3943 0.0399 -0.5490 +23667TIP3 H125624 4.589 7.272 0.800 0.4134 -0.2068 0.4609 +23667TIP3 H225625 4.487 7.185 0.870 -1.3895 1.9916 0.6799 +23668TIP3 OH225626 7.861 10.373 21.932 -0.3322 -0.2065 0.2669 +23668TIP3 H125627 7.952 10.401 21.920 -0.2966 -1.3334 -3.1502 +23668TIP3 H225628 7.868 10.285 21.969 -0.0457 -0.0971 0.4738 +23669TIP3 OH225629 9.062 2.217 21.615 -0.1949 -0.3014 0.3163 +23669TIP3 H125630 8.988 2.225 21.676 0.5497 -3.8331 1.9560 +23669TIP3 H225631 9.092 2.127 21.626 1.2670 -0.5485 -3.9476 +23670TIP3 OH225632 10.461 11.449 0.241 0.3925 -0.1309 -0.1451 +23670TIP3 H125633 10.438 11.528 0.191 -0.2637 -0.2622 -0.0618 +23670TIP3 H225634 10.466 11.380 0.175 0.0429 -0.2016 -0.0994 +23671TIP3 OH225635 2.583 7.049 20.141 -0.2696 -0.3747 0.2403 +23671TIP3 H125636 2.564 6.962 20.107 -0.5947 -0.9084 1.6963 +23671TIP3 H225637 2.607 7.101 20.064 3.2986 -2.5716 -0.3363 +23672TIP3 OH225638 5.421 3.047 19.542 -0.0649 0.2911 -0.6432 +23672TIP3 H125639 5.349 3.026 19.483 -0.4333 -1.8006 0.4564 +23672TIP3 H225640 5.385 3.112 19.602 -1.0666 -0.7437 -0.0948 +23673TIP3 OH225641 10.841 3.507 2.417 -0.1952 -0.2254 -0.5088 +23673TIP3 H125642 10.786 3.519 2.495 -1.6010 -1.2318 -1.2941 +23673TIP3 H225643 10.928 3.489 2.452 -0.1787 1.9762 0.7776 +23674TIP3 OH225644 2.841 1.025 22.465 0.6814 0.1793 0.1971 +23674TIP3 H125645 2.747 1.036 22.449 0.7734 0.6732 -0.0072 +23674TIP3 H225646 2.845 0.963 22.538 0.1465 1.4116 1.3128 +23675TIP3 OH225647 7.412 0.005 0.116 -0.0909 0.0022 0.0071 +23675TIP3 H125648 7.392 0.097 0.135 0.1067 0.1305 -0.3880 +23675TIP3 H225649 7.426 0.003 0.021 3.1399 0.2066 0.3571 +23676TIP3 OH225650 7.121 10.460 19.786 -0.3767 -0.1758 0.8324 +23676TIP3 H125651 7.066 10.514 19.843 -0.1301 1.4546 -0.4025 +23676TIP3 H225652 7.169 10.523 19.732 0.2985 -1.6285 -0.3380 +23677TIP3 OH225653 9.917 11.311 0.667 0.0466 0.5119 0.1995 +23677TIP3 H125654 9.932 11.264 0.749 -0.0153 0.3466 0.1156 +23677TIP3 H225655 9.868 11.250 0.612 -1.5106 1.2525 0.6870 +23678TIP3 OH225656 6.480 8.463 20.089 -0.5488 0.4235 0.1561 +23678TIP3 H125657 6.496 8.415 20.008 0.8946 -1.1235 1.2936 +23678TIP3 H225658 6.386 8.483 20.086 -0.7262 -0.4395 -1.4358 +23679TIP3 OH225659 11.016 5.625 2.919 -0.1999 -0.3745 -0.8346 +23679TIP3 H125660 10.922 5.637 2.904 0.0180 2.0454 -0.5440 +23679TIP3 H225661 11.022 5.599 3.011 -0.4992 1.5698 -0.2264 +23680TIP3 OH225662 9.180 4.105 19.958 -0.3098 0.1939 0.1061 +23680TIP3 H125663 9.134 4.022 19.973 3.1060 -1.8706 0.1092 +23680TIP3 H225664 9.166 4.124 19.866 0.4914 -1.5190 -0.4044 +23681TIP3 OH225665 11.126 6.753 0.145 0.1859 -0.3353 -0.4329 +23681TIP3 H125666 11.062 6.756 0.074 -1.8027 0.7597 1.2665 +23681TIP3 H225667 11.153 6.662 0.151 -2.4605 -1.1830 -0.2485 +23682TIP3 OH225668 7.139 9.598 1.197 -0.6526 0.0086 0.4717 +23682TIP3 H125669 7.045 9.615 1.206 -0.8330 0.2419 -1.4000 +23682TIP3 H225670 7.148 9.561 1.109 1.0687 0.4653 0.4217 +23683TIP3 OH225671 8.170 2.217 21.855 1.2095 -0.1718 0.0854 +23683TIP3 H125672 8.206 2.181 21.935 0.4555 1.0455 1.0185 +23683TIP3 H225673 8.238 2.275 21.822 0.6420 1.1802 1.1842 +23684TIP3 OH225674 3.216 7.963 2.527 -0.3097 -0.2848 -0.1551 +23684TIP3 H125675 3.228 7.869 2.509 0.8882 -0.4002 1.0773 +23684TIP3 H225676 3.257 8.007 2.452 -0.3468 -0.7473 -0.4508 +23685TIP3 OH225677 6.052 9.031 1.383 -0.1721 -0.1723 -0.3393 +23685TIP3 H125678 6.061 9.062 1.473 1.1699 -1.4033 -0.0130 +23685TIP3 H225679 6.085 9.102 1.329 -2.2681 1.1570 -0.0085 +23686TIP3 OH225680 7.352 11.572 21.840 0.3283 0.0223 0.3387 +23686TIP3 H125681 7.285 11.612 21.784 1.5288 2.1261 0.2741 +23686TIP3 H225682 7.411 11.529 21.778 0.0699 -0.2001 0.2438 +23687TIP3 OH225683 2.444 3.443 20.234 0.1096 0.4231 0.0511 +23687TIP3 H125684 2.426 3.529 20.195 1.1528 0.3787 -0.5539 +23687TIP3 H225685 2.537 3.429 20.219 0.4271 0.1070 1.9886 +23688TIP3 OH225686 4.585 6.047 20.375 0.3988 0.1959 0.4641 +23688TIP3 H125687 4.578 6.128 20.324 2.3216 -0.6251 -1.2387 +23688TIP3 H225688 4.654 6.065 20.439 0.7068 -0.0363 0.1990 +23689TIP3 OH225689 5.623 0.269 20.500 -0.0908 -0.0710 -0.6810 +23689TIP3 H125690 5.703 0.225 20.528 -0.5062 -0.7903 -0.5950 +23689TIP3 H225691 5.616 0.248 20.406 -0.7303 -0.9000 -0.4545 +23690TIP3 OH225692 2.314 10.026 0.743 0.3168 -0.1178 -0.1935 +23690TIP3 H125693 2.252 9.954 0.753 0.0629 0.3364 2.2136 +23690TIP3 H225694 2.400 9.984 0.745 0.1393 -0.5076 -0.6825 +23691TIP3 OH225695 1.972 9.770 19.879 0.1445 0.0447 -0.2241 +23691TIP3 H125696 1.896 9.713 19.873 -1.8829 2.1386 2.5406 +23691TIP3 H225697 1.957 9.838 19.814 0.8026 -0.6427 -1.1278 +23692TIP3 OH225698 4.326 5.336 20.669 -0.2281 -0.1490 0.4242 +23692TIP3 H125699 4.405 5.366 20.625 0.8244 0.4069 2.5396 +23692TIP3 H225700 4.258 5.397 20.641 -0.0576 -0.8894 -1.7483 +23693TIP3 OH225701 4.631 4.941 21.210 -0.8848 -0.3831 -0.4112 +23693TIP3 H125702 4.637 4.866 21.269 -2.2935 -2.1758 -2.3918 +23693TIP3 H225703 4.693 4.921 21.140 1.6223 2.2488 0.8248 +23694TIP3 OH225704 6.041 10.531 20.069 0.2859 0.5086 0.5485 +23694TIP3 H125705 6.095 10.583 20.009 -0.8197 1.3184 0.2218 +23694TIP3 H225706 6.104 10.477 20.117 1.2688 0.4383 -0.7555 +23695TIP3 OH225707 0.662 3.000 1.715 0.1508 -0.1848 0.0059 +23695TIP3 H125708 0.758 3.011 1.714 0.1247 0.2952 1.0688 +23695TIP3 H225709 0.646 2.923 1.661 1.1955 -0.6239 0.2930 +23696TIP3 OH225710 1.879 2.653 1.111 -0.6573 0.2700 0.4688 +23696TIP3 H125711 1.890 2.618 1.200 0.3481 0.7519 0.5423 +23696TIP3 H225712 1.968 2.670 1.080 -1.0484 1.2149 -0.1869 +23697TIP3 OH225713 5.615 0.768 1.036 0.0051 0.5867 0.1145 +23697TIP3 H125714 5.653 0.713 1.104 -1.3139 0.1225 0.5215 +23697TIP3 H225715 5.690 0.806 0.990 0.9248 -0.0251 1.0647 +23698TIP3 OH225716 7.247 0.898 2.498 -0.2470 0.4888 0.2540 +23698TIP3 H125717 7.155 0.874 2.488 0.0834 0.1325 -3.1620 +23698TIP3 H225718 7.295 0.818 2.480 0.7253 1.3312 -1.0568 +23699TIP3 OH225719 4.923 11.093 1.976 -0.4763 0.3828 -0.0711 +23699TIP3 H125720 4.933 11.082 1.882 -1.8333 -0.0752 -0.1723 +23699TIP3 H225721 4.958 11.181 1.993 1.3445 -0.1669 -0.7200 +23700TIP3 OH225722 0.920 7.849 20.961 0.6208 0.1802 -0.1152 +23700TIP3 H125723 0.997 7.844 20.903 0.9642 -2.0982 0.4468 +23700TIP3 H225724 0.947 7.802 21.040 -0.5298 1.5071 1.1020 +23701TIP3 OH225725 5.389 5.473 19.171 0.2566 0.0541 0.5493 +23701TIP3 H125726 5.359 5.401 19.227 -0.9136 0.1258 0.0604 +23701TIP3 H225727 5.378 5.552 19.224 0.7098 -0.0410 0.7844 +23702TIP3 OH225728 8.990 1.435 0.771 -0.3274 0.1338 -0.3636 +23702TIP3 H125729 9.018 1.482 0.693 0.3291 -0.7694 -0.6847 +23702TIP3 H225730 8.896 1.453 0.777 -0.6485 -0.7602 -2.0556 +23703TIP3 OH225731 4.581 0.305 2.361 0.1976 -0.6104 -0.1333 +23703TIP3 H125732 4.631 0.253 2.424 0.9207 -0.0672 -0.2428 +23703TIP3 H225733 4.596 0.396 2.387 -2.7093 -0.4520 1.3091 +23704TIP3 OH225734 10.152 10.457 21.517 -0.2982 -0.3099 -0.9581 +23704TIP3 H125735 10.059 10.482 21.519 -0.1736 0.1199 -0.0987 +23704TIP3 H225736 10.172 10.433 21.608 1.2017 2.5263 -0.4316 +23705TIP3 OH225737 9.446 7.526 0.371 -0.0633 0.4871 -0.3039 +23705TIP3 H125738 9.449 7.548 0.464 0.0382 0.1249 -0.2216 +23705TIP3 H225739 9.520 7.574 0.333 0.0175 0.4735 -0.1623 +23706TIP3 OH225740 4.451 6.769 21.020 -0.4565 -0.8825 0.1879 +23706TIP3 H125741 4.359 6.746 21.032 -0.8638 0.8537 0.6383 +23706TIP3 H225742 4.457 6.797 20.929 -1.3391 2.8073 1.1167 +23707TIP3 OH225743 9.682 3.949 0.055 0.5699 0.0148 -0.0943 +23707TIP3 H125744 9.772 3.980 0.069 0.1677 0.3701 1.9684 +23707TIP3 H225745 9.640 3.958 0.140 -2.0479 1.8124 -1.4483 +23708TIP3 OH225746 8.204 1.216 21.402 -0.2744 1.0242 -0.0096 +23708TIP3 H125747 8.247 1.142 21.359 1.2465 1.7871 0.1202 +23708TIP3 H225748 8.236 1.293 21.355 0.9605 1.8465 2.0171 +23709TIP3 OH225749 1.929 3.691 21.405 -0.1692 0.4701 0.6568 +23709TIP3 H125750 1.874 3.709 21.481 -0.9158 1.2702 -0.0517 +23709TIP3 H225751 1.882 3.731 21.331 0.5312 -0.2915 -0.2264 +23710TIP3 OH225752 2.435 8.219 18.684 -0.2960 -0.4048 0.1089 +23710TIP3 H125753 2.406 8.129 18.692 2.2934 -1.1797 2.0740 +23710TIP3 H225754 2.372 8.270 18.734 -0.9120 -1.3216 0.2790 +23711TIP3 OH225755 5.252 1.707 18.837 -0.3579 0.1259 -0.1531 +23711TIP3 H125756 5.231 1.788 18.791 0.3441 -0.5988 -1.8530 +23711TIP3 H225757 5.309 1.659 18.776 0.9659 -0.7264 1.6517 +23712TIP3 OH225758 8.576 7.639 21.081 0.4458 -0.0738 0.0344 +23712TIP3 H125759 8.585 7.626 20.986 -2.2142 0.3130 -0.3555 +23712TIP3 H225760 8.581 7.734 21.093 0.8360 -0.1254 0.3100 +23713TIP3 OH225761 3.689 4.783 3.012 0.0331 0.0987 -0.1932 +23713TIP3 H125762 3.619 4.837 2.977 0.3077 1.0574 0.6828 +23713TIP3 H225763 3.645 4.704 3.044 -0.7993 1.0857 1.1880 +23714TIP3 OH225764 3.003 0.378 1.710 0.0812 0.0199 0.3495 +23714TIP3 H125765 3.071 0.436 1.744 0.5000 0.0493 -0.5029 +23714TIP3 H225766 2.992 0.311 1.778 -0.2050 0.9145 1.2136 +23715TIP3 OH225767 6.003 3.861 3.486 -0.5212 0.1424 0.6184 +23715TIP3 H125768 5.986 3.954 3.476 0.1410 0.2201 0.1512 +23715TIP3 H225769 5.917 3.822 3.502 -1.3914 0.3604 -2.7300 +23716TIP3 OH225770 10.246 9.875 2.197 -0.8268 0.0196 -0.0968 +23716TIP3 H125771 10.250 9.810 2.267 -2.3160 1.6912 1.6204 +23716TIP3 H225772 10.323 9.931 2.211 -0.8726 0.0803 -0.0857 +23717TIP3 OH225773 5.360 8.047 20.315 0.0455 0.9247 0.5917 +23717TIP3 H125774 5.417 8.108 20.363 0.5424 0.5532 0.4817 +23717TIP3 H225775 5.353 7.971 20.373 -1.0677 1.3215 1.0027 +23718TIP3 OH225776 6.716 6.956 0.973 0.3213 0.4793 0.3111 +23718TIP3 H125777 6.674 6.885 1.022 0.8298 -0.1104 -0.0931 +23718TIP3 H225778 6.643 7.008 0.940 -0.0812 -0.1625 0.1675 +23719TIP3 OH225779 8.336 6.328 2.666 0.0170 0.1621 -0.1524 +23719TIP3 H125780 8.307 6.343 2.576 -1.4869 -1.4719 -0.0039 +23719TIP3 H225781 8.260 6.348 2.720 0.6497 0.3479 0.6937 +23720TIP3 OH225782 6.483 1.381 1.330 -0.1236 0.7381 0.3857 +23720TIP3 H125783 6.558 1.322 1.338 0.4292 1.4873 0.9122 +23720TIP3 H225784 6.461 1.404 1.420 -0.8371 0.7101 0.2223 +23721TIP3 OH225785 10.754 6.008 2.496 0.3699 -0.7708 -0.2468 +23721TIP3 H125786 10.811 6.080 2.525 -1.1007 0.2338 0.2595 +23721TIP3 H225787 10.811 5.953 2.443 2.0174 -0.2407 0.8802 +23722TIP3 OH225788 8.701 11.172 18.934 0.1093 0.4775 -0.0269 +23722TIP3 H125789 8.620 11.222 18.928 -0.3940 -0.3892 -0.5365 +23722TIP3 H225790 8.716 11.164 19.029 -0.8325 -0.0328 0.0944 +23723TIP3 OH225791 6.427 2.500 0.849 0.0276 -0.0848 -0.4147 +23723TIP3 H125792 6.337 2.531 0.847 -0.4162 -1.3732 -1.6753 +23723TIP3 H225793 6.445 2.487 0.942 -1.0787 0.2083 -0.1437 +23724TIP3 OH225794 10.823 10.774 2.552 -0.0204 -0.2569 0.5908 +23724TIP3 H125795 10.914 10.768 2.580 -0.0122 -0.7042 0.4791 +23724TIP3 H225796 10.824 10.833 2.477 0.2588 -0.6934 0.2462 +23725TIP3 OH225797 7.628 8.122 2.064 0.0352 -0.3037 -0.0910 +23725TIP3 H125798 7.649 8.054 2.128 -0.5933 -1.4287 -1.0394 +23725TIP3 H225799 7.543 8.096 2.028 0.5830 0.0331 -1.7150 +23726TIP3 OH225800 3.905 0.186 0.500 0.0446 0.0890 0.0305 +23726TIP3 H125801 3.905 0.116 0.435 -0.2144 -2.0549 2.1796 +23726TIP3 H225802 3.940 0.145 0.579 1.9882 3.0036 0.8744 +23727TIP3 OH225803 3.997 6.913 3.686 -0.2789 0.2362 -0.2057 +23727TIP3 H125804 3.997 6.825 3.648 0.6172 -0.3551 1.1000 +23727TIP3 H225805 4.023 6.900 3.777 -0.4778 1.8221 0.1039 +23728TIP3 OH225806 1.497 7.365 21.697 0.2560 0.2087 0.4124 +23728TIP3 H125807 1.402 7.362 21.687 0.3466 0.3266 -0.6238 +23728TIP3 H225808 1.519 7.285 21.744 -0.3752 0.2709 0.8193 +23729TIP3 OH225809 1.359 11.399 20.537 0.5318 0.3403 -0.6947 +23729TIP3 H125810 1.449 11.426 20.556 0.1284 1.0500 0.2872 +23729TIP3 H225811 1.368 11.312 20.498 1.6089 0.2182 -0.2144 +23730TIP3 OH225812 4.761 11.537 0.759 -0.2487 0.7335 -0.2522 +23730TIP3 H125813 4.767 11.609 0.696 -2.1922 0.0422 -1.2966 +23730TIP3 H225814 4.775 11.458 0.707 -0.8006 0.2160 0.3613 +23731TIP3 OH225815 3.568 5.748 1.678 0.3650 -0.3100 0.1552 +23731TIP3 H125816 3.530 5.733 1.592 0.1738 -2.4002 0.5556 +23731TIP3 H225817 3.556 5.842 1.693 -2.5272 -0.4387 -0.7509 +23732TIP3 OH225818 6.785 6.666 3.452 0.0042 0.1622 -0.2957 +23732TIP3 H125819 6.814 6.754 3.474 -0.3876 0.0494 0.7064 +23732TIP3 H225820 6.693 6.664 3.474 -0.0160 -0.4746 -0.4062 +23733TIP3 OH225821 7.737 6.333 20.885 0.9665 0.0593 -0.0053 +23733TIP3 H125822 7.772 6.344 20.974 1.9425 0.8268 -0.4705 +23733TIP3 H225823 7.707 6.420 20.860 -1.4367 -0.5910 0.4017 +23734TIP3 OH225824 1.697 10.989 19.253 0.1898 -0.1364 0.1841 +23734TIP3 H125825 1.608 10.972 19.282 0.2557 0.4925 0.7720 +23734TIP3 H225826 1.752 10.956 19.324 0.4243 -0.4251 -0.1294 +23735TIP3 OH225827 7.364 9.263 22.416 0.2862 -0.3298 -0.2097 +23735TIP3 H125828 7.457 9.257 22.391 0.6515 2.3710 0.2778 +23735TIP3 H225829 7.338 9.352 22.392 -1.7233 -0.4644 1.2415 +23736TIP3 OH225830 0.454 0.409 20.981 -0.2636 -0.1094 0.8316 +23736TIP3 H125831 0.527 0.357 21.016 -0.0501 -0.2735 0.1573 +23736TIP3 H225832 0.376 0.359 21.003 -0.2193 0.2825 1.9532 +23737TIP3 OH225833 5.870 0.155 20.500 -0.2447 -0.3589 -0.8022 +23737TIP3 H125834 5.919 0.236 20.518 0.4410 -1.3266 2.3505 +23737TIP3 H225835 5.932 0.085 20.517 -1.9315 -1.5714 0.7600 +23738TIP3 OH225836 10.299 10.247 20.465 0.1203 0.2940 0.5971 +23738TIP3 H125837 10.211 10.253 20.428 -0.2697 -0.1968 1.4136 +23738TIP3 H225838 10.308 10.325 20.519 0.1966 0.3566 0.4939 +23739TIP3 OH225839 4.645 3.046 2.794 0.2482 0.1783 0.1354 +23739TIP3 H125840 4.689 3.008 2.718 1.4921 0.0440 0.8864 +23739TIP3 H225841 4.585 2.978 2.824 1.8226 -0.9294 0.9434 +23740TIP3 OH225842 3.393 3.825 2.424 0.1852 0.6124 -0.0525 +23740TIP3 H125843 3.398 3.749 2.367 -0.4935 -0.2658 1.0176 +23740TIP3 H225844 3.466 3.881 2.396 0.8094 -0.5094 -0.7415 +23741TIP3 OH225845 11.119 10.615 0.632 0.2394 -0.3567 -0.1897 +23741TIP3 H125846 11.083 10.698 0.663 -0.5903 0.2020 -2.4376 +23741TIP3 H225847 11.061 10.548 0.668 -0.5536 0.2306 -0.3495 +23742TIP3 OH225848 3.146 5.983 19.558 -0.6454 -0.0409 -0.2187 +23742TIP3 H125849 3.074 5.919 19.562 -0.8512 0.2099 0.1724 +23742TIP3 H225850 3.200 5.963 19.635 -0.7235 0.2633 -0.0819 +23743TIP3 OH225851 9.454 7.900 1.847 -0.7284 0.5460 -0.4397 +23743TIP3 H125852 9.474 7.901 1.753 -1.9656 1.0502 -0.7171 +23743TIP3 H225853 9.375 7.846 1.854 0.7067 -1.5594 0.6320 +23744TIP3 OH225854 6.306 6.160 0.203 -0.1342 0.4855 -0.3181 +23744TIP3 H125855 6.386 6.201 0.237 -0.2136 0.6696 -0.3515 +23744TIP3 H225856 6.258 6.232 0.163 -0.3715 0.3918 -0.1993 +23745TIP3 OH225857 0.514 4.947 20.045 0.4150 0.1979 0.0569 +23745TIP3 H125858 0.493 5.034 20.080 -1.7004 -0.7955 1.4820 +23745TIP3 H225859 0.603 4.930 20.075 -0.0896 0.8314 2.1154 +23746TIP3 OH225860 2.484 2.458 2.961 0.2028 0.1127 0.2619 +23746TIP3 H125861 2.447 2.502 2.884 -1.2313 0.0604 0.8940 +23746TIP3 H225862 2.450 2.507 3.036 1.7243 0.2679 0.8859 +23747TIP3 OH225863 7.168 0.617 19.846 -0.3846 -0.0531 -0.2794 +23747TIP3 H125864 7.188 0.549 19.782 -0.5816 0.1573 -0.5687 +23747TIP3 H225865 7.174 0.699 19.797 -0.4144 0.1188 0.0014 +23748TIP3 OH225866 3.377 10.399 21.490 -0.4390 0.1998 0.1753 +23748TIP3 H125867 3.317 10.455 21.440 -0.4157 0.3866 0.3545 +23748TIP3 H225868 3.462 10.442 21.481 -0.9870 2.1721 3.1914 +23749TIP3 OH225869 3.831 8.283 21.187 -0.3385 -0.1536 -0.3016 +23749TIP3 H125870 3.914 8.317 21.221 0.7964 -2.4486 -0.6302 +23749TIP3 H225871 3.773 8.281 21.263 0.4617 -0.1717 0.3238 +23750TIP3 OH225872 9.805 5.985 19.302 0.3246 0.3775 -0.5217 +23750TIP3 H125873 9.758 5.939 19.371 -0.2283 1.2946 -0.2621 +23750TIP3 H225874 9.895 5.955 19.310 0.4210 0.9782 1.0639 +23751TIP3 OH225875 5.516 7.373 19.317 -0.7096 -0.7117 -0.7001 +23751TIP3 H125876 5.455 7.304 19.344 -0.7066 -0.9036 -1.1618 +23751TIP3 H225877 5.499 7.446 19.377 -1.0652 -0.9349 -0.5290 +23752TIP3 OH225878 8.988 1.994 1.535 -0.3295 -0.5150 0.6114 +23752TIP3 H125879 8.999 2.041 1.618 -1.3973 -0.9945 1.0563 +23752TIP3 H225880 8.898 2.012 1.509 -0.0381 -0.4670 -0.3967 +23753TIP3 OH225881 9.161 7.635 0.098 0.1560 0.1426 0.5285 +23753TIP3 H125882 9.190 7.639 0.189 -1.1505 1.0578 0.9346 +23753TIP3 H225883 9.073 7.674 0.099 -0.5623 -1.3206 -0.8534 +23754TIP3 OH225884 1.918 10.592 19.987 0.0857 0.5055 0.3271 +23754TIP3 H125885 1.869 10.660 20.034 -0.1833 0.4561 0.1174 +23754TIP3 H225886 1.947 10.532 20.056 -1.7787 -0.5164 0.2882 +23755TIP3 OH225887 5.733 8.178 22.394 -0.3424 -0.3311 -0.3495 +23755TIP3 H125888 5.672 8.106 22.408 0.1301 -0.9086 -1.2025 +23755TIP3 H225889 5.806 8.139 22.345 1.9616 -0.2944 2.7192 +23756TIP3 OH225890 9.819 0.680 21.623 0.2720 -0.2995 -0.1994 +23756TIP3 H125891 9.808 0.656 21.531 0.5181 -0.8359 -0.0934 +23756TIP3 H225892 9.792 0.772 21.627 0.0859 -0.3229 -0.7701 +23757TIP3 OH225893 7.916 9.271 19.022 -0.0003 -0.4819 -0.0271 +23757TIP3 H125894 7.973 9.339 18.985 0.0207 -0.4568 0.0515 +23757TIP3 H225895 7.864 9.317 19.088 -0.6738 -0.3364 -0.6537 +23758TIP3 OH225896 6.218 2.247 2.389 -0.2927 0.7021 0.1941 +23758TIP3 H125897 6.217 2.277 2.480 -0.6473 0.8932 0.1255 +23758TIP3 H225898 6.302 2.201 2.380 -0.7585 -0.3252 0.9370 +23759TIP3 OH225899 4.984 5.758 2.567 -0.2332 0.1511 0.3835 +23759TIP3 H125900 5.056 5.744 2.505 -0.7613 -1.2836 0.0567 +23759TIP3 H225901 5.028 5.775 2.651 0.4920 -0.3543 0.1163 +23760TIP3 OH225902 4.145 5.286 20.429 -1.0763 -0.3233 -0.0733 +23760TIP3 H125903 4.121 5.206 20.476 1.0106 -1.0960 -0.2001 +23760TIP3 H225904 4.241 5.282 20.422 -0.7832 2.7029 0.7833 +23761TIP3 OH225905 0.360 10.701 22.447 0.0312 0.2759 -0.1393 +23761TIP3 H125906 0.408 10.658 22.376 0.5921 -0.5240 0.7021 +23761TIP3 H225907 0.351 10.634 22.515 -0.0880 1.1522 0.7398 +23762TIP3 OH225908 4.842 11.521 1.974 -0.1398 0.4111 0.8309 +23762TIP3 H125909 4.830 11.497 2.066 -0.4204 1.3758 1.0555 +23762TIP3 H225910 4.934 11.545 1.967 0.3040 -1.2624 0.4610 +23763TIP3 OH225911 11.548 4.506 22.436 0.1473 0.4333 -0.0261 +23763TIP3 H125912 11.548 4.598 22.464 1.7303 1.2135 -2.2680 +23763TIP3 H225913 11.638 4.491 22.408 -0.5831 -1.1740 -1.6498 +23764TIP3 OH225914 8.726 1.255 19.096 0.1036 -0.1288 0.0151 +23764TIP3 H125915 8.780 1.277 19.019 0.9186 0.8379 0.8242 +23764TIP3 H225916 8.727 1.160 19.100 1.6559 -0.1449 -0.0898 +23765TIP3 OH225917 6.225 7.535 1.667 0.0315 -0.2348 0.1436 +23765TIP3 H125918 6.182 7.565 1.747 1.5293 -3.7055 2.4690 +23765TIP3 H225919 6.162 7.553 1.597 -1.9822 1.5578 2.2708 +23766TIP3 OH225920 9.231 0.665 19.466 0.1931 -0.0483 0.0324 +23766TIP3 H125921 9.176 0.615 19.406 0.1807 -0.2764 0.2338 +23766TIP3 H225922 9.301 0.701 19.410 0.3076 -0.4444 -0.0821 +23767TIP3 OH225923 0.868 9.982 3.475 -0.6324 0.3317 -0.6317 +23767TIP3 H125924 0.881 10.076 3.467 0.4959 0.1761 -0.8351 +23767TIP3 H225925 0.954 9.944 3.459 -0.8060 -0.6723 0.6191 +23768TIP3 OH225926 2.209 9.492 22.337 -0.0210 0.3232 0.3035 +23768TIP3 H125927 2.190 9.526 22.424 -1.6326 1.3142 -0.3846 +23768TIP3 H225928 2.125 9.498 22.290 1.1240 1.3227 -1.7744 +23769TIP3 OH225929 8.893 10.226 19.016 -0.3532 -0.0468 0.6707 +23769TIP3 H125930 8.809 10.197 18.981 -0.4020 0.4574 0.3587 +23769TIP3 H225931 8.950 10.150 19.009 -0.0146 0.3452 -1.6187 +23770TIP3 OH225932 7.077 2.821 22.256 -0.1540 -0.0172 -0.4509 +23770TIP3 H125933 7.105 2.902 22.214 -0.0024 -0.9200 -2.2013 +23770TIP3 H225934 7.054 2.846 22.345 2.9103 1.3800 0.0656 +23771TIP3 OH225935 6.948 0.911 2.456 -0.2229 -0.5693 -0.4409 +23771TIP3 H125936 6.877 0.872 2.507 -1.6951 -0.0038 -1.9366 +23771TIP3 H225937 6.952 0.859 2.376 -1.1410 1.2582 -1.7600 +23772TIP3 OH225938 5.211 4.744 3.020 -0.2037 -0.0890 0.2604 +23772TIP3 H125939 5.148 4.715 2.954 -0.6521 -0.5376 0.8737 +23772TIP3 H225940 5.198 4.839 3.026 0.6287 0.1347 -1.0958 +23773TIP3 OH225941 7.857 0.493 19.480 -0.1749 -0.0244 0.4066 +23773TIP3 H125942 7.790 0.547 19.440 -0.2424 0.2466 0.8767 +23773TIP3 H225943 7.932 0.498 19.420 -1.3505 -2.3177 -1.4100 +23774TIP3 OH225944 3.441 5.019 20.465 -0.1046 0.8486 -0.6527 +23774TIP3 H125945 3.435 5.111 20.491 2.2254 0.8423 0.1141 +23774TIP3 H225946 3.393 4.971 20.533 0.5420 1.3347 0.1533 +23775TIP3 OH225947 10.409 9.507 1.617 -0.2342 -0.4152 -0.0243 +23775TIP3 H125948 10.479 9.570 1.602 -1.1102 0.1425 -2.1480 +23775TIP3 H225949 10.414 9.448 1.542 -2.0715 -0.2990 -0.2845 +23776TIP3 OH225950 7.816 0.588 2.618 -0.3085 0.6978 0.3923 +23776TIP3 H125951 7.767 0.632 2.549 2.4233 2.4959 -0.5555 +23776TIP3 H225952 7.756 0.521 2.652 -2.6766 1.5426 -1.8711 +23777TIP3 OH225953 6.266 10.191 19.307 0.3056 -0.2536 0.3437 +23777TIP3 H125954 6.244 10.252 19.236 1.7162 0.2191 0.2756 +23777TIP3 H225955 6.220 10.225 19.383 0.0076 0.1278 -0.0035 +23778TIP3 OH225956 6.762 3.248 2.964 0.4886 0.4974 0.2831 +23778TIP3 H125957 6.750 3.330 2.916 0.5631 0.3728 0.0482 +23778TIP3 H225958 6.731 3.180 2.904 0.0835 0.3798 0.6169 +23779TIP3 OH225959 8.411 2.899 22.181 0.5457 -0.9055 -0.8125 +23779TIP3 H125960 8.332 2.942 22.213 0.5397 -1.5044 0.0041 +23779TIP3 H225961 8.470 2.970 22.159 1.0803 -0.4327 1.8675 +23780TIP3 OH225962 7.811 4.315 19.130 -0.1501 0.5361 -0.1205 +23780TIP3 H125963 7.810 4.320 19.035 -0.0629 -1.7307 -0.3105 +23780TIP3 H225964 7.840 4.401 19.159 -0.9670 1.5262 -2.1008 +23781TIP3 OH225965 1.138 0.154 19.420 0.0616 -0.6243 0.3256 +23781TIP3 H125966 1.075 0.082 19.414 -0.8229 0.0240 1.3043 +23781TIP3 H225967 1.189 0.134 19.499 -0.6150 0.1138 0.9721 +23782TIP3 OH225968 2.560 4.669 1.284 -0.4487 -0.4827 -0.1853 +23782TIP3 H125969 2.491 4.733 1.302 -0.0655 -0.4428 1.2247 +23782TIP3 H225970 2.513 4.595 1.246 -1.2641 -0.3651 0.5405 +23783TIP3 OH225971 5.569 8.476 3.650 0.0306 0.1147 -0.2656 +23783TIP3 H125972 5.651 8.525 3.657 -1.5117 2.6756 1.8437 +23783TIP3 H225973 5.542 8.460 3.741 -1.9884 -0.3031 -0.8810 +23784TIP3 OH225974 8.895 4.628 19.937 0.1225 -0.2345 1.2148 +23784TIP3 H125975 8.990 4.638 19.934 0.1296 -0.0052 1.9582 +23784TIP3 H225976 8.874 4.631 20.031 -0.7789 1.3574 0.9952 +23785TIP3 OH225977 3.898 7.540 21.001 -0.0314 -0.4704 -0.5118 +23785TIP3 H125978 3.965 7.491 21.050 -1.0521 -0.8649 0.5616 +23785TIP3 H225979 3.899 7.628 21.040 -0.9493 -0.8279 0.3833 +23786TIP3 OH225980 5.313 10.934 18.970 -0.3832 0.0444 -0.3777 +23786TIP3 H125981 5.337 11.024 18.948 2.1535 0.2313 2.5298 +23786TIP3 H225982 5.393 10.884 18.960 -0.2245 -0.7122 3.2101 +23787TIP3 OH225983 4.957 4.705 20.292 -0.0956 0.2551 0.4050 +23787TIP3 H125984 4.936 4.798 20.276 -1.5895 0.4710 3.0629 +23787TIP3 H225985 4.924 4.688 20.380 0.6888 -2.6854 0.2240 +23788TIP3 OH225986 9.886 8.023 20.467 -0.0406 -0.3020 -0.0144 +23788TIP3 H125987 9.934 7.991 20.544 0.0060 -1.2890 -0.4300 +23788TIP3 H225988 9.936 7.988 20.393 0.8985 2.0432 -0.5600 +23789TIP3 OH225989 4.199 3.732 21.331 0.4440 0.5888 0.3290 +23789TIP3 H125990 4.109 3.710 21.308 0.6632 -0.1469 0.1660 +23789TIP3 H225991 4.225 3.798 21.266 0.4373 -0.1096 -0.3954 +23790TIP3 OH225992 0.104 5.620 21.045 -0.2331 0.2821 -0.0334 +23790TIP3 H125993 0.172 5.675 21.004 -0.7269 1.7047 0.9790 +23790TIP3 H225994 0.133 5.610 21.135 -0.6245 -0.3516 0.0230 +23791TIP3 OH225995 9.492 6.046 21.653 -0.0864 -0.6046 -0.5159 +23791TIP3 H125996 9.584 6.074 21.656 -0.4457 0.5745 1.0574 +23791TIP3 H225997 9.487 5.973 21.715 -0.3774 -0.0341 0.1515 +23792TIP3 OH225998 0.830 0.564 19.244 0.3416 -0.4640 -0.0327 +23792TIP3 H125999 0.786 0.479 19.246 1.0871 -0.9965 -2.3238 +23792TIP3 H226000 0.923 0.543 19.249 0.4762 0.3966 1.4183 +23793TIP3 OH226001 9.525 5.355 19.149 -0.5133 -0.1111 -0.3223 +23793TIP3 H126002 9.453 5.391 19.201 1.0214 1.1342 1.0216 +23793TIP3 H226003 9.518 5.400 19.064 -2.0010 -0.8997 -0.6593 +23794TIP3 OH226004 8.616 0.653 21.441 0.1339 0.2582 -0.2639 +23794TIP3 H126005 8.644 0.661 21.532 1.7371 1.0401 -0.7831 +23794TIP3 H226006 8.537 0.599 21.444 1.8305 -2.3366 1.3183 +23795TIP3 OH226007 9.078 6.976 19.751 -0.5105 0.1825 0.0932 +23795TIP3 H126008 9.104 6.950 19.839 -0.4144 0.1179 0.0468 +23795TIP3 H226009 9.112 6.906 19.695 0.9459 1.0713 -0.1865 +23796TIP3 OH226010 3.821 5.790 20.143 -0.5762 -0.4827 0.0901 +23796TIP3 H126011 3.798 5.701 20.117 2.1959 -1.2835 0.0048 +23796TIP3 H226012 3.861 5.779 20.230 -2.7125 1.1176 1.3745 +23797TIP3 OH226013 9.138 1.916 22.231 0.2208 0.1309 0.0896 +23797TIP3 H126014 9.223 1.961 22.225 0.9235 -1.1520 0.1290 +23797TIP3 H226015 9.137 1.880 22.320 0.2209 -0.9704 -0.3452 +23798TIP3 OH226016 10.950 9.367 2.135 -0.0476 0.1630 -0.1432 +23798TIP3 H126017 11.030 9.325 2.168 -0.3204 -0.4427 -0.2358 +23798TIP3 H226018 10.965 9.460 2.147 -0.1396 -0.0292 1.7021 +23799TIP3 OH226019 3.157 2.180 3.298 -0.0124 0.3227 -0.1904 +23799TIP3 H126020 3.088 2.114 3.290 -0.7156 1.1949 -1.6382 +23799TIP3 H226021 3.221 2.140 3.357 0.0788 -2.0761 -1.7878 +23800TIP3 OH226022 6.184 10.320 19.059 0.0568 0.1493 -0.2872 +23800TIP3 H126023 6.177 10.378 18.984 0.6048 0.3398 -0.1950 +23800TIP3 H226024 6.096 10.283 19.069 -0.2192 0.7356 -0.5230 +23801TIP3 OH226025 8.764 1.678 1.303 0.1336 0.0363 -0.8584 +23801TIP3 H126026 8.724 1.595 1.277 1.5354 -0.8170 -0.3930 +23801TIP3 H226027 8.763 1.676 1.398 -1.4942 1.4272 -0.7895 +23802TIP3 OH226028 5.523 3.794 3.628 -0.7102 0.3131 0.6704 +23802TIP3 H126029 5.517 3.877 3.676 0.5772 1.8144 -1.5957 +23802TIP3 H226030 5.614 3.766 3.641 -0.9486 -0.4016 0.8502 +23803TIP3 OH226031 3.791 5.588 1.120 0.0272 -0.7846 0.0920 +23803TIP3 H126032 3.773 5.495 1.106 -1.5361 -0.3947 -0.8344 +23803TIP3 H226033 3.858 5.609 1.056 0.0476 -1.1818 -0.0239 +23804TIP3 OH226034 1.494 8.634 21.191 -0.2902 0.5246 -0.2226 +23804TIP3 H126035 1.463 8.601 21.106 0.7623 -0.0117 -0.4146 +23804TIP3 H226036 1.421 8.619 21.251 -1.2318 1.3574 -1.1297 +23805TIP3 OH226037 5.639 6.192 21.940 0.0312 -0.3909 -0.2074 +23805TIP3 H126038 5.562 6.163 21.990 -0.5325 -0.4425 -1.0764 +23805TIP3 H226039 5.620 6.283 21.917 -0.1329 -0.6245 -1.0599 +23806TIP3 OH226040 5.075 6.027 2.122 0.2436 -0.2581 0.2952 +23806TIP3 H126041 5.112 6.094 2.065 0.5515 0.2261 1.0438 +23806TIP3 H226042 5.069 5.949 2.068 0.6186 0.1658 -0.3649 +23807TIP3 OH226043 8.274 0.793 20.645 -0.7512 -0.8192 0.3757 +23807TIP3 H126044 8.259 0.871 20.697 0.4347 -0.0066 -0.4499 +23807TIP3 H226045 8.255 0.720 20.704 -1.7756 0.0814 1.1807 +23808TIP3 OH226046 7.805 6.109 18.781 -0.4300 -0.0530 0.1298 +23808TIP3 H126047 7.888 6.113 18.732 0.5765 0.3895 1.7812 +23808TIP3 H226048 7.767 6.025 18.758 0.7397 -0.4826 -0.2908 +23809TIP3 OH226049 7.686 3.136 2.607 -0.2449 -0.2970 0.1120 +23809TIP3 H126050 7.767 3.168 2.566 -0.2654 2.2930 1.8189 +23809TIP3 H226051 7.624 3.130 2.535 0.4091 1.6130 -0.6812 +23810TIP3 OH226052 2.209 7.966 19.345 0.4761 0.2988 0.4578 +23810TIP3 H126053 2.213 8.054 19.309 -0.2070 0.4572 0.7587 +23810TIP3 H226054 2.250 7.911 19.278 -0.3962 0.6413 -0.3722 +23811TIP3 OH226055 10.317 6.778 19.371 0.2221 -0.1136 -0.0585 +23811TIP3 H126056 10.333 6.687 19.395 0.9574 -0.3419 -1.3227 +23811TIP3 H226057 10.378 6.828 19.425 2.3012 -0.6664 -1.7531 +23812TIP3 OH226058 1.121 8.052 19.576 -0.1388 0.3445 0.2267 +23812TIP3 H126059 1.102 8.030 19.667 0.7630 -0.8050 0.1676 +23812TIP3 H226060 1.210 8.019 19.562 0.3774 1.9747 -0.6031 +23813TIP3 OH226061 2.599 11.396 19.578 -0.3914 0.0412 0.0810 +23813TIP3 H126062 2.563 11.382 19.665 -5.2537 -0.4855 -1.6990 +23813TIP3 H226063 2.646 11.315 19.557 0.9796 0.2346 2.1002 +23814TIP3 OH226064 0.330 10.789 19.686 0.0613 0.0516 -0.3921 +23814TIP3 H126065 0.259 10.757 19.630 0.6721 -2.0271 -0.0545 +23814TIP3 H226066 0.345 10.718 19.749 0.7524 1.4948 1.1402 +23815TIP3 OH226067 9.474 9.384 18.384 0.0191 -0.0784 -0.8468 +23815TIP3 H126068 9.399 9.346 18.430 0.8374 0.9555 1.4938 +23815TIP3 H226069 9.450 9.476 18.373 1.5044 0.6729 1.4368 +23816TIP3 OH226070 0.059 3.885 2.675 0.3369 -0.0972 0.1126 +23816TIP3 H126071 -0.016 3.856 2.726 0.6207 -0.6662 0.2198 +23816TIP3 H226072 0.132 3.884 2.737 0.3760 0.7567 0.0892 +23817TIP3 OH226073 3.812 11.451 21.277 -0.3362 -0.3748 0.0039 +23817TIP3 H126074 3.807 11.411 21.364 -0.7297 -0.7139 -0.1728 +23817TIP3 H226075 3.871 11.393 21.228 1.7017 1.0325 0.6895 +23818TIP3 OH226076 7.963 9.863 0.513 0.4388 -0.3310 0.3384 +23818TIP3 H126077 7.881 9.899 0.478 0.2392 -1.1964 -0.1105 +23818TIP3 H226078 7.973 9.905 0.598 -0.6047 -0.3909 0.5098 +23819TIP3 OH226079 1.268 5.014 19.307 -0.3221 0.4171 -0.2170 +23819TIP3 H126080 1.278 4.919 19.312 -2.3287 0.1676 -0.0445 +23819TIP3 H226081 1.269 5.043 19.398 2.6779 0.9365 -0.3053 +23820TIP3 OH226082 7.359 6.689 22.254 -0.1587 0.3679 -0.1402 +23820TIP3 H126083 7.343 6.633 22.178 0.3592 0.6584 -0.4644 +23820TIP3 H226084 7.453 6.709 22.250 -0.0421 0.0700 0.7892 +23821TIP3 OH226085 6.039 3.642 1.188 0.3442 -0.1886 0.3965 +23821TIP3 H126086 5.952 3.676 1.210 0.6384 1.1327 -0.3979 +23821TIP3 H226087 6.093 3.720 1.175 1.4159 -0.9821 -0.0656 +23822TIP3 OH226088 1.524 8.650 1.301 -0.5533 0.3877 -0.0310 +23822TIP3 H126089 1.439 8.679 1.335 -0.4890 1.4200 -0.7024 +23822TIP3 H226090 1.579 8.643 1.379 -0.6575 1.8669 0.2042 +23823TIP3 OH226091 5.488 3.750 18.466 -0.0404 -0.4971 -0.5721 +23823TIP3 H126092 5.471 3.712 18.379 0.5391 -2.4054 0.0986 +23823TIP3 H226093 5.403 3.748 18.510 -0.1890 -0.1940 -0.8372 +23824TIP3 OH226094 6.135 0.182 0.393 0.3564 -0.3804 -0.0833 +23824TIP3 H126095 6.049 0.224 0.387 -0.0073 -0.8939 1.2660 +23824TIP3 H226096 6.197 0.255 0.397 -0.2192 0.0593 1.6186 +23825TIP3 OH226097 10.875 9.127 0.520 -0.1613 0.6229 0.4730 +23825TIP3 H126098 10.912 9.077 0.592 -1.2367 2.5816 2.5134 +23825TIP3 H226099 10.934 9.202 0.509 -0.0737 0.4183 -0.6518 +23826TIP3 OH226100 0.726 8.323 22.446 0.4593 -0.1034 0.5286 +23826TIP3 H126101 0.725 8.415 22.473 -3.3432 0.2635 -0.3750 +23826TIP3 H226102 0.703 8.274 22.525 0.1016 -0.0380 0.4672 +23827TIP3 OH226103 11.043 4.196 1.046 0.0890 -0.2219 0.4280 +23827TIP3 H126104 11.102 4.267 1.019 0.6827 -1.5127 -1.9573 +23827TIP3 H226105 11.042 4.202 1.141 1.9091 1.5740 0.4287 +23828TIP3 OH226106 7.773 3.751 0.297 0.5448 0.5483 0.1639 +23828TIP3 H126107 7.743 3.691 0.365 -0.6491 -0.5848 -1.3078 +23828TIP3 H226108 7.769 3.838 0.338 1.4183 -0.2246 2.0302 +23829TIP3 OH226109 9.147 7.392 0.420 -0.0635 0.3811 -0.0147 +23829TIP3 H126110 9.146 7.486 0.442 -1.5703 0.3056 0.3450 +23829TIP3 H226111 9.154 7.348 0.504 0.6949 0.1649 -0.1891 +23830TIP3 OH226112 4.901 3.169 2.052 -0.3897 -0.1416 -0.2092 +23830TIP3 H126113 4.877 3.153 2.143 -0.4637 -1.1619 -0.3960 +23830TIP3 H226114 4.994 3.194 2.057 -0.4707 0.0968 0.1715 +23831TIP3 OH226115 11.121 0.181 19.442 0.6470 -0.4468 0.0161 +23831TIP3 H126116 11.124 0.166 19.347 -0.8109 2.4199 -0.5718 +23831TIP3 H226117 11.059 0.115 19.474 -1.6560 0.7850 -1.6284 +23832TIP3 OH226118 1.782 8.731 20.215 -0.6204 -0.1802 0.2483 +23832TIP3 H126119 1.725 8.710 20.290 -0.6841 1.5870 0.7394 +23832TIP3 H226120 1.868 8.745 20.253 -0.2528 -0.9784 -0.2562 +23833TIP3 OH226121 8.715 11.412 3.286 -0.9628 0.1307 -0.3454 +23833TIP3 H126122 8.722 11.473 3.359 1.2959 0.6437 -0.9241 +23833TIP3 H226123 8.698 11.327 3.328 -0.5670 0.5591 0.7297 +23834TIP3 OH226124 10.428 2.400 22.175 -0.8316 0.4252 -0.4881 +23834TIP3 H126125 10.428 2.332 22.243 1.6845 0.3757 -0.4276 +23834TIP3 H226126 10.337 2.406 22.147 -1.3797 -1.9762 0.4944 +23835TIP3 OH226127 8.706 9.050 19.159 -0.0359 -0.4632 0.2894 +23835TIP3 H126128 8.710 8.959 19.129 -1.6054 -0.4665 0.0300 +23835TIP3 H226129 8.623 9.058 19.204 0.1160 0.8249 0.3935 +23836TIP3 OH226130 9.638 9.236 21.585 -0.2207 -0.1063 0.1138 +23836TIP3 H126131 9.603 9.250 21.497 -1.1531 0.4702 0.5574 +23836TIP3 H226132 9.573 9.179 21.628 1.0354 -1.7472 -0.0633 +23837TIP3 OH226133 10.052 6.214 21.022 -0.5106 -0.2468 -0.0603 +23837TIP3 H126134 10.118 6.270 21.063 -0.7622 -0.3384 0.4742 +23837TIP3 H226135 10.003 6.177 21.095 -0.8414 -0.5642 -0.4381 +23838TIP3 OH226136 11.359 0.500 19.289 -0.4769 0.1289 0.3472 +23838TIP3 H126137 11.416 0.532 19.219 -0.9133 -1.4291 -0.7820 +23838TIP3 H226138 11.270 0.509 19.254 -0.7251 -0.2763 0.8591 +23839TIP3 OH226139 0.140 3.027 1.665 -0.5372 0.4734 -0.0755 +23839TIP3 H126140 0.077 3.099 1.665 0.0738 1.0757 2.1476 +23839TIP3 H226141 0.214 3.059 1.718 -0.3166 -1.8081 1.1231 +23840TIP3 OH226142 10.646 11.045 20.837 -0.0298 0.1478 -0.2453 +23840TIP3 H126143 10.719 11.106 20.848 -0.9417 0.9154 2.1961 +23840TIP3 H226144 10.655 10.983 20.910 -2.0968 0.6365 0.4993 +23841TIP3 OH226145 11.038 8.148 0.518 -0.4173 -0.0220 0.1975 +23841TIP3 H126146 11.066 8.069 0.472 -2.2285 0.9834 -2.9030 +23841TIP3 H226147 10.972 8.118 0.580 0.1328 -1.1050 0.2767 +23842TIP3 OH226148 7.154 1.785 20.580 -0.2748 -0.2430 0.0910 +23842TIP3 H126149 7.147 1.881 20.583 -1.3455 -0.3212 0.9268 +23842TIP3 H226150 7.132 1.757 20.669 -0.9120 -1.3166 -0.3815 +23843TIP3 OH226151 10.701 10.334 2.379 0.4937 -0.2973 0.0128 +23843TIP3 H126152 10.791 10.305 2.367 0.9462 0.2737 1.7559 +23843TIP3 H226153 10.677 10.375 2.296 2.1125 0.2747 -0.2002 +23844TIP3 OH226154 3.835 7.161 4.376 -0.1589 -0.3058 0.0271 +23844TIP3 H126155 3.914 7.208 4.348 -1.8161 1.9223 -1.2370 +23844TIP3 H226156 3.808 7.111 4.300 -1.5789 1.3457 -0.6175 +23845TIP3 OH226157 6.970 1.233 21.451 0.4849 -0.1410 -0.0879 +23845TIP3 H126158 7.020 1.286 21.514 0.1571 0.4627 -0.3334 +23845TIP3 H226159 6.938 1.159 21.503 -1.1288 1.1544 0.8791 +23846TIP3 OH226160 5.655 0.076 1.085 0.3426 0.4606 0.8643 +23846TIP3 H126161 5.706 0.070 1.004 -0.5243 -0.5790 0.3540 +23846TIP3 H226162 5.694 0.011 1.143 1.6184 1.9159 1.7062 +23847TIP3 OH226163 2.153 6.710 0.863 -0.2459 0.1554 -0.4056 +23847TIP3 H126164 2.132 6.751 0.779 -0.1137 2.1137 0.4528 +23847TIP3 H226165 2.240 6.672 0.850 -0.1407 0.6138 -1.1010 +23848TIP3 OH226166 5.081 0.562 2.515 0.8495 0.2590 -0.3194 +23848TIP3 H126167 5.086 0.468 2.500 -0.7354 0.0755 0.1076 +23848TIP3 H226168 5.018 0.572 2.586 -0.2206 1.7221 -1.4101 +23849TIP3 OH226169 9.377 2.240 0.889 -0.0474 -0.2843 0.0632 +23849TIP3 H126170 9.447 2.176 0.900 0.1252 0.0160 0.7778 +23849TIP3 H226171 9.301 2.200 0.931 -0.5609 -0.9956 -1.4910 +23850TIP3 OH226172 8.150 7.072 22.486 0.1060 0.3106 0.4058 +23850TIP3 H126173 8.156 7.152 22.434 -0.7359 -0.8709 -1.6627 +23850TIP3 H226174 8.075 7.025 22.450 -0.2528 -0.8262 2.4493 +23851TIP3 OH226175 10.417 8.931 19.312 -0.2849 0.0948 0.3571 +23851TIP3 H126176 10.491 8.977 19.352 -0.0162 0.3756 -0.4584 +23851TIP3 H226177 10.444 8.839 19.310 -0.4146 0.0296 1.0558 +23852TIP3 OH226178 6.760 2.081 21.577 0.1745 -0.2384 -0.1287 +23852TIP3 H126179 6.831 2.017 21.570 -0.9210 -2.0286 3.1180 +23852TIP3 H226180 6.789 2.141 21.646 -0.7268 0.0410 0.0142 +23853TIP3 OH226181 4.213 3.153 22.007 0.6474 -0.3842 -0.2539 +23853TIP3 H126182 4.307 3.169 22.016 0.5088 0.2611 0.1775 +23853TIP3 H226183 4.185 3.216 21.940 0.4248 -0.1338 0.0666 +23854TIP3 OH226184 7.706 9.273 0.121 0.1358 -0.6113 0.3813 +23854TIP3 H126185 7.788 9.225 0.131 0.8726 0.0592 -1.8966 +23854TIP3 H226186 7.727 9.363 0.144 -0.1134 -0.5452 0.3589 +23855TIP3 OH226187 1.864 6.098 20.164 0.5723 -0.0638 0.1971 +23855TIP3 H126188 1.938 6.122 20.220 1.3643 0.7821 -1.1293 +23855TIP3 H226189 1.786 6.125 20.213 1.2881 1.6206 0.4672 +23856TIP3 OH226190 4.692 1.717 20.783 -0.3030 -0.0015 0.4406 +23856TIP3 H126191 4.647 1.798 20.760 0.2798 -0.0311 -0.8923 +23856TIP3 H226192 4.691 1.665 20.702 -0.3930 -1.1996 1.1814 +23857TIP3 OH226193 3.699 9.504 18.752 -0.3914 -0.2051 -0.1329 +23857TIP3 H126194 3.755 9.493 18.829 0.0639 -0.6974 -0.5221 +23857TIP3 H226195 3.610 9.503 18.787 -0.1985 -0.6304 0.3727 +23858TIP3 OH226196 4.175 0.491 0.304 0.3399 -0.2684 -0.8245 +23858TIP3 H126197 4.249 0.476 0.363 -0.1110 0.5191 -0.0436 +23858TIP3 H226198 4.134 0.571 0.336 0.1686 0.2746 -2.3028 +23859TIP3 OH226199 6.064 3.970 2.766 0.0806 -0.2143 0.2457 +23859TIP3 H126200 6.011 3.926 2.833 -2.1877 0.5647 -0.9452 +23859TIP3 H226201 6.141 3.915 2.757 -0.5552 -1.4844 1.9710 +23860TIP3 OH226202 3.759 6.459 20.102 -0.1254 0.0655 -0.3376 +23860TIP3 H126203 3.782 6.538 20.152 -2.4554 -0.9524 2.6455 +23860TIP3 H226204 3.679 6.483 20.055 1.3914 0.6260 -2.8312 +23861TIP3 OH226205 3.665 1.502 2.843 0.2149 -0.0787 -0.3629 +23861TIP3 H126206 3.619 1.522 2.761 -1.6216 2.8284 1.1912 +23861TIP3 H226207 3.647 1.410 2.860 -1.7554 -0.0201 -1.8354 +23862TIP3 OH226208 2.480 6.641 19.101 -0.3867 0.1611 -0.4640 +23862TIP3 H126209 2.437 6.710 19.152 0.0333 0.3201 -0.3168 +23862TIP3 H226210 2.435 6.642 19.016 1.2242 2.3374 -1.3782 +23863TIP3 OH226211 2.961 0.492 3.156 -0.4468 -0.5984 0.4171 +23863TIP3 H126212 2.941 0.450 3.072 0.9615 -0.4486 -0.0095 +23863TIP3 H226213 2.935 0.427 3.222 0.1363 -1.4625 -0.1894 +23864TIP3 OH226214 5.497 10.583 19.481 -0.2290 -0.3355 0.0966 +23864TIP3 H126215 5.443 10.544 19.549 0.1060 -0.6914 0.1654 +23864TIP3 H226216 5.579 10.607 19.525 -0.4737 0.5513 0.0768 +23865TIP3 OH226217 7.631 2.052 0.081 0.3114 0.0110 -0.4399 +23865TIP3 H126218 7.577 2.094 0.014 0.4956 0.1452 -0.5049 +23865TIP3 H226219 7.627 2.112 0.155 -2.4267 -1.5746 0.8292 +23866TIP3 OH226220 3.511 10.635 20.813 -0.3768 -0.3129 0.0064 +23866TIP3 H126221 3.452 10.565 20.784 1.8802 -2.6198 0.6069 +23866TIP3 H226222 3.597 10.610 20.779 0.5085 2.4307 -0.0631 +23867TIP3 OH226223 9.392 6.116 2.568 0.7930 1.0984 -0.1424 +23867TIP3 H126224 9.344 6.186 2.612 0.8700 0.1671 1.5072 +23867TIP3 H226225 9.397 6.046 2.633 -1.3008 -1.4191 -2.4590 +23868TIP3 OH226226 5.293 8.593 22.168 0.3041 -0.1527 0.0612 +23868TIP3 H126227 5.359 8.557 22.227 1.3565 0.7721 -0.5190 +23868TIP3 H226228 5.275 8.680 22.203 -0.8047 -0.4675 0.3389 +23869TIP3 OH226229 9.445 10.919 18.704 -0.8887 0.4958 -0.2227 +23869TIP3 H126230 9.392 10.841 18.717 1.0049 -0.4785 2.8156 +23869TIP3 H226231 9.391 10.990 18.738 -0.8303 -0.2758 1.5873 +23870TIP3 OH226232 7.788 11.514 3.224 0.3197 0.3684 -0.0781 +23870TIP3 H126233 7.795 11.493 3.131 0.1946 0.8004 -0.1884 +23870TIP3 H226234 7.865 11.474 3.264 0.6950 0.7017 -0.4638 +23871TIP3 OH226235 9.064 2.084 20.074 -0.4348 0.0038 0.5564 +23871TIP3 H126236 9.158 2.090 20.057 -0.5998 0.6906 -0.1945 +23871TIP3 H226237 9.056 2.094 20.168 0.2732 -0.4568 0.6759 +23872TIP3 OH226238 0.063 9.861 21.426 -0.0391 0.2462 -0.3208 +23872TIP3 H126239 0.087 9.844 21.335 -2.2505 -0.2411 -0.8607 +23872TIP3 H226240 -0.024 9.823 21.436 -0.0111 0.6266 1.9087 +23873TIP3 OH226241 6.272 6.530 3.462 -0.0016 0.7744 -0.7321 +23873TIP3 H126242 6.289 6.442 3.429 -1.1043 0.0359 0.6244 +23873TIP3 H226243 6.219 6.518 3.540 1.3270 2.5559 0.5273 +23874TIP3 OH226244 0.518 11.337 2.964 0.1976 -0.0321 0.3090 +23874TIP3 H126245 0.441 11.351 2.908 0.4735 0.4348 0.0386 +23874TIP3 H226246 0.508 11.248 2.997 -0.1919 -0.1566 -0.1380 +23875TIP3 OH226247 0.889 8.144 21.603 -1.0078 -0.1375 -0.2478 +23875TIP3 H126248 0.839 8.142 21.685 0.1518 -1.8363 0.4782 +23875TIP3 H226249 0.870 8.060 21.561 -0.9878 0.4031 -1.3745 +23876TIP3 OH226250 11.436 2.971 2.793 -0.3869 0.3278 0.3976 +23876TIP3 H126251 11.421 3.065 2.802 0.1053 0.3849 0.6552 +23876TIP3 H226252 11.399 2.934 2.873 2.2688 0.6439 1.9095 +23877TIP3 OH226253 11.214 8.065 20.316 -0.2700 0.1010 0.1522 +23877TIP3 H126254 11.125 8.061 20.350 0.0655 -0.5292 0.9815 +23877TIP3 H226255 11.249 8.147 20.349 -0.6660 0.5498 -0.5130 +23878TIP3 OH226256 2.813 9.682 20.078 0.0320 -0.6468 0.4572 +23878TIP3 H126257 2.861 9.762 20.100 1.5111 -2.1285 3.2311 +23878TIP3 H226258 2.722 9.702 20.101 0.5976 -0.1269 2.5128 +23879TIP3 OH226259 7.735 8.147 19.417 -0.0068 0.4488 -0.4717 +23879TIP3 H126260 7.682 8.202 19.474 -1.5542 -0.8286 -0.5810 +23879TIP3 H226261 7.693 8.155 19.331 0.4365 0.0015 -0.7350 +23880TIP3 OH226262 2.087 5.562 19.538 0.0280 0.0205 -0.4034 +23880TIP3 H126263 2.136 5.596 19.613 0.3254 0.7470 -0.9148 +23880TIP3 H226264 2.052 5.478 19.568 1.1819 -0.2849 0.1300 +23881TIP3 OH226265 10.511 7.121 2.724 0.1080 -0.1198 -0.0016 +23881TIP3 H126266 10.538 7.213 2.732 -1.6716 0.4348 0.0623 +23881TIP3 H226267 10.530 7.098 2.633 -0.7147 0.7754 -0.4192 +23882TIP3 OH226268 7.117 3.358 1.305 -0.4697 0.4734 -0.3053 +23882TIP3 H126269 7.133 3.279 1.252 0.1460 0.8570 -0.7090 +23882TIP3 H226270 7.061 3.328 1.376 -1.3606 -0.0579 -1.1923 +23883TIP3 OH226271 9.798 0.424 21.775 0.0602 -0.3556 0.3036 +23883TIP3 H126272 9.793 0.341 21.728 0.1661 0.3706 -1.0343 +23883TIP3 H226273 9.812 0.490 21.707 2.2051 0.5484 1.5046 +23884TIP3 OH226274 7.837 9.720 20.234 -0.0389 0.2406 -0.6246 +23884TIP3 H126275 7.745 9.748 20.237 -0.4266 -0.3938 -3.4087 +23884TIP3 H226276 7.834 9.627 20.254 0.1920 0.4789 0.5651 +23885TIP3 OH226277 11.495 7.924 20.608 -0.1101 0.0215 -0.1107 +23885TIP3 H126278 11.562 7.972 20.559 0.7262 -0.7543 0.2284 +23885TIP3 H226279 11.504 7.833 20.579 -1.1808 -0.0590 -0.2243 +23886TIP3 OH226280 8.349 10.189 2.315 0.0188 0.1857 0.1492 +23886TIP3 H126281 8.323 10.117 2.373 -3.7300 -0.7571 -2.3475 +23886TIP3 H226282 8.319 10.162 2.229 0.5607 3.7755 -1.3360 +23887TIP3 OH226283 10.344 1.881 21.884 -0.0397 0.0446 -0.2436 +23887TIP3 H126284 10.422 1.831 21.906 -0.2483 -1.3843 -2.4540 +23887TIP3 H226285 10.378 1.965 21.852 0.7401 -0.9443 -2.1889 +23888TIP3 OH226286 10.312 11.244 21.984 0.1574 0.5850 -0.5640 +23888TIP3 H126287 10.245 11.312 21.983 -1.6093 -1.0108 1.4036 +23888TIP3 H226288 10.263 11.161 21.987 2.2277 -0.7747 -1.7074 +23889TIP3 OH226289 4.622 5.242 3.153 -0.1000 -0.9173 -0.1987 +23889TIP3 H126290 4.568 5.319 3.136 1.0651 -0.1471 -0.4873 +23889TIP3 H226291 4.558 5.171 3.164 -1.2525 0.2951 1.4062 +23890TIP3 OH226292 0.134 6.560 21.229 -0.3019 0.0052 0.3603 +23890TIP3 H126293 0.121 6.632 21.167 -0.9949 -0.3661 0.0625 +23890TIP3 H226294 0.111 6.481 21.180 3.7899 -0.8755 -0.4347 +23891TIP3 OH226295 3.570 6.033 3.381 -0.0624 -0.0978 -0.0513 +23891TIP3 H126296 3.588 5.940 3.366 -1.8949 -0.6965 1.0874 +23891TIP3 H226297 3.620 6.054 3.460 -0.8792 -0.5745 0.6089 +23892TIP3 OH226298 5.560 11.001 2.333 -0.3105 0.4069 0.1611 +23892TIP3 H126299 5.495 10.951 2.282 -0.1207 1.2010 -0.8728 +23892TIP3 H226300 5.644 10.970 2.300 -0.1170 3.5312 -2.7921 +23893TIP3 OH226301 2.531 0.665 0.294 0.7965 -0.3731 0.3471 +23893TIP3 H126302 2.444 0.691 0.266 1.6499 1.6878 -0.6090 +23893TIP3 H226303 2.586 0.676 0.216 1.9620 -1.4120 0.9839 +23894TIP3 OH226304 0.315 10.933 21.834 -0.9888 -0.0089 0.1439 +23894TIP3 H126305 0.243 10.962 21.778 -1.2140 -0.6964 0.0775 +23894TIP3 H226306 0.363 11.014 21.855 -0.5858 0.2017 -1.4710 +23895TIP3 OH226307 4.979 2.818 2.512 0.1926 0.1251 0.3397 +23895TIP3 H126308 5.032 2.855 2.583 0.0208 3.2854 -1.0179 +23895TIP3 H226309 4.896 2.865 2.517 0.5813 1.3333 -2.5746 +23896TIP3 OH226310 1.762 5.099 1.252 -0.1120 -0.0532 0.1334 +23896TIP3 H126311 1.741 5.096 1.159 -1.2000 0.4028 0.3542 +23896TIP3 H226312 1.784 5.009 1.275 -1.0567 -0.4034 -0.2949 +23897TIP3 OH226313 11.538 4.559 2.631 -0.2614 -0.1564 0.1625 +23897TIP3 H126314 11.556 4.625 2.698 -0.8105 -0.8902 1.0635 +23897TIP3 H226315 11.624 4.538 2.595 -0.1155 1.2703 -0.3748 +23898TIP3 OH226316 7.491 8.127 18.847 0.1070 -0.1198 -0.1403 +23898TIP3 H126317 7.478 8.038 18.813 -0.1790 0.3721 -1.3616 +23898TIP3 H226318 7.557 8.166 18.789 -0.9220 0.9843 -0.5984 +23899TIP3 OH226319 10.482 8.912 3.110 -0.1626 -0.2973 0.6326 +23899TIP3 H126320 10.437 8.837 3.071 3.0409 -2.0282 -0.0338 +23899TIP3 H226321 10.447 8.917 3.199 -3.3477 0.0633 -0.5051 +23900TIP3 OH226322 5.112 4.047 0.082 0.4819 0.4053 0.6275 +23900TIP3 H126323 5.075 3.982 0.141 -0.5976 -1.0229 -1.5034 +23900TIP3 H226324 5.204 4.021 0.074 0.2357 -0.4307 0.3804 +23901TIP3 OH226325 1.354 6.891 1.435 -0.7912 -0.1818 0.3655 +23901TIP3 H126326 1.383 6.850 1.517 -1.6759 2.2930 2.0759 +23901TIP3 H226327 1.263 6.864 1.425 -0.2277 -1.7587 -0.7247 +23902TIP3 OH226328 11.229 2.097 2.894 0.6514 -0.1742 -0.3373 +23902TIP3 H126329 11.229 2.139 2.981 -0.6840 0.7845 -0.7702 +23902TIP3 H226330 11.298 2.143 2.846 -0.5267 1.3205 -0.6762 +23903TIP3 OH226331 6.814 3.041 0.195 0.2511 0.0101 0.0003 +23903TIP3 H126332 6.860 3.110 0.244 -1.4977 0.2875 1.3376 +23903TIP3 H226333 6.856 2.960 0.223 -1.0816 0.1085 2.4738 +23904TIP3 OH226334 3.783 9.434 21.269 -0.3671 -0.6441 0.3706 +23904TIP3 H126335 3.789 9.354 21.216 0.2818 0.0658 -0.6539 +23904TIP3 H226336 3.703 9.477 21.239 -0.3256 -0.5423 0.4068 +23905TIP3 OH226337 0.063 3.261 0.127 -0.2763 -0.0009 0.3467 +23905TIP3 H126338 0.107 3.344 0.146 -1.6645 0.7670 0.3509 +23905TIP3 H226339 0.038 3.268 0.035 -1.6471 0.2260 0.7062 +23906TIP3 OH226340 11.139 2.943 3.153 0.2477 -0.0572 0.0316 +23906TIP3 H126341 11.126 2.926 3.246 -1.5733 -1.0507 -0.3483 +23906TIP3 H226342 11.055 2.919 3.113 1.6695 -1.8224 -2.1366 +23907TIP3 OH226343 0.173 2.735 18.557 0.0423 -0.6743 -0.0171 +23907TIP3 H126344 0.100 2.674 18.546 0.0446 -0.4464 -1.4534 +23907TIP3 H226345 0.154 2.807 18.496 -0.5063 1.3345 2.3457 +23908TIP3 OH226346 4.469 0.118 3.175 0.2131 -0.1535 0.7112 +23908TIP3 H126347 4.431 0.173 3.106 1.0932 -1.7484 -1.1459 +23908TIP3 H226348 4.554 0.157 3.193 0.5680 -0.4810 -0.1547 +23909TIP3 OH226349 3.714 6.345 0.738 -0.0014 0.5287 0.0714 +23909TIP3 H126350 3.644 6.296 0.782 -0.5172 0.4747 -0.7837 +23909TIP3 H226351 3.668 6.401 0.676 0.6154 1.7584 0.6956 +23910TIP3 OH226352 10.982 6.149 20.621 0.2599 0.2039 0.0262 +23910TIP3 H126353 11.048 6.214 20.597 0.0701 -0.0935 -1.3437 +23910TIP3 H226354 10.967 6.099 20.541 -1.9028 0.4989 0.2038 +23911TIP3 OH226355 9.823 8.664 21.900 -0.3996 0.4930 0.2228 +23911TIP3 H126356 9.853 8.657 21.809 2.0134 2.1900 0.7851 +23911TIP3 H226357 9.805 8.758 21.912 0.4800 0.4944 1.7879 +23912TIP3 OH226358 7.916 1.863 2.915 0.4372 1.0598 0.8113 +23912TIP3 H126359 7.878 1.945 2.882 -1.1284 0.2613 0.5340 +23912TIP3 H226360 7.863 1.841 2.991 -1.0130 -1.1102 -0.7269 +23913TIP3 OH226361 8.371 3.166 1.547 -0.2154 0.0930 0.0048 +23913TIP3 H126362 8.391 3.161 1.453 0.1346 -2.0202 0.1438 +23913TIP3 H226363 8.275 3.171 1.550 -0.1862 1.1034 -0.4710 +23914TIP3 OH226364 7.450 11.529 1.193 -0.1720 0.5313 -0.0185 +23914TIP3 H126365 7.540 11.495 1.196 0.2736 1.6818 0.5458 +23914TIP3 H226366 7.416 11.498 1.109 0.5216 -0.4592 0.0387 +23915TIP3 OH226367 10.691 3.099 0.142 0.1637 -0.0686 0.1170 +23915TIP3 H126368 10.666 3.035 0.209 2.4450 0.6949 1.8182 +23915TIP3 H226369 10.732 3.170 0.190 1.2706 0.8635 -2.0491 +23916TIP3 OH226370 5.663 5.146 4.191 -0.5709 -0.1537 0.0948 +23916TIP3 H126371 5.756 5.160 4.210 -0.5832 -0.0339 0.0628 +23916TIP3 H226372 5.619 5.225 4.221 -0.5090 0.3329 -1.0288 +23917TIP3 OH226373 3.828 11.569 22.083 0.9395 0.0060 0.4681 +23917TIP3 H126374 3.922 11.560 22.067 1.5483 1.2230 2.8146 +23917TIP3 H226375 3.798 11.481 22.103 1.1616 -0.6827 -1.9837 +23918TIP3 OH226376 2.029 7.745 1.685 -0.0824 -0.1377 0.2346 +23918TIP3 H126377 1.967 7.818 1.690 -1.7009 -1.5449 2.7860 +23918TIP3 H226378 2.102 7.771 1.741 0.4273 0.4083 -0.6561 +23919TIP3 OH226379 4.147 4.111 0.245 -0.2998 0.1877 -0.9716 +23919TIP3 H126380 4.133 4.117 0.339 -0.5256 -0.3567 -0.9668 +23919TIP3 H226381 4.232 4.067 0.236 0.5667 1.8097 -1.0155 +23920TIP3 OH226382 1.402 2.988 22.283 -0.4482 -0.0329 0.4973 +23920TIP3 H126383 1.330 3.042 22.315 -0.1517 -0.4151 1.8964 +23920TIP3 H226384 1.364 2.901 22.271 -0.4707 0.0215 0.1737 +23921TIP3 OH226385 0.887 2.617 20.535 -0.4548 -0.0583 -0.6924 +23921TIP3 H126386 0.820 2.667 20.489 0.8264 2.5482 0.0568 +23921TIP3 H226387 0.865 2.626 20.627 1.1290 1.3052 -0.3981 +23922TIP3 OH226388 9.781 11.571 22.410 0.3823 -0.2525 -0.3855 +23922TIP3 H126389 9.825 11.614 22.484 -1.3197 1.0380 -0.0526 +23922TIP3 H226390 9.772 11.480 22.437 0.7882 -0.0383 0.5275 +23923TIP3 OH226391 5.997 1.597 2.330 0.5166 -0.0260 -0.0807 +23923TIP3 H126392 6.025 1.688 2.317 0.0186 0.0776 -0.4680 +23923TIP3 H226393 6.021 1.578 2.421 2.1586 -0.0754 -0.4923 +23924TIP3 OH226394 6.066 3.313 21.117 0.3120 -0.0900 0.3427 +23924TIP3 H126395 6.057 3.336 21.025 1.2110 -0.9407 0.0257 +23924TIP3 H226396 6.039 3.221 21.122 4.4460 -1.5182 0.0484 +23925TIP3 OH226397 7.263 8.721 19.759 0.2979 -0.2876 0.5433 +23925TIP3 H126398 7.338 8.780 19.760 0.8067 -0.9062 0.1313 +23925TIP3 H226399 7.261 8.683 19.847 1.0236 -0.9358 0.2908 +23926TIP3 OH226400 6.247 8.218 0.416 -0.5788 0.5557 0.2200 +23926TIP3 H126401 6.153 8.232 0.403 -0.2945 1.0460 -1.6592 +23926TIP3 H226402 6.288 8.296 0.379 0.7082 -1.2640 -2.5595 +23927TIP3 OH226403 9.858 6.654 1.916 -0.3604 -0.1265 -0.1364 +23927TIP3 H126404 9.947 6.690 1.917 -0.5328 0.3526 -0.8788 +23927TIP3 H226405 9.867 6.567 1.954 0.1834 0.4405 1.0727 +23928TIP3 OH226406 3.524 7.784 2.887 -0.1066 0.0886 0.3592 +23928TIP3 H126407 3.493 7.707 2.840 -1.1038 0.5817 0.1985 +23928TIP3 H226408 3.618 7.787 2.867 -0.2569 -0.4763 -0.4930 +23929TIP3 OH226409 7.641 3.658 0.690 -0.1188 0.3263 0.4933 +23929TIP3 H126410 7.701 3.614 0.629 2.4517 1.3377 2.1679 +23929TIP3 H226411 7.599 3.586 0.737 2.1553 -0.4690 1.4495 +23930TIP3 OH226412 7.743 1.257 19.777 0.9037 0.3644 -0.2225 +23930TIP3 H126413 7.667 1.300 19.815 1.2718 1.3277 -0.5349 +23930TIP3 H226414 7.793 1.226 19.852 -0.9868 -2.5638 -0.0060 +23931TIP3 OH226415 5.838 4.448 2.413 -0.0997 0.4391 0.5232 +23931TIP3 H126416 5.901 4.427 2.345 0.8822 0.5991 1.3561 +23931TIP3 H226417 5.758 4.401 2.388 0.5023 -0.1754 -0.2799 +23932TIP3 OH226418 0.067 0.428 1.117 0.1582 -0.2725 -0.1454 +23932TIP3 H126419 0.098 0.396 1.202 0.1837 1.7282 0.6550 +23932TIP3 H226420 0.119 0.380 1.053 0.5344 -1.4231 0.9726 +23933TIP3 OH226421 1.576 3.913 19.218 0.3897 0.1619 0.1060 +23933TIP3 H126422 1.540 3.877 19.137 -0.2284 -0.1428 0.5143 +23933TIP3 H226423 1.533 3.864 19.288 1.5958 -0.2210 0.6140 +23934TIP3 OH226424 7.295 7.482 19.873 -0.0962 -0.4124 -0.1601 +23934TIP3 H126425 7.231 7.421 19.910 0.8379 -2.1043 -1.2440 +23934TIP3 H226426 7.367 7.483 19.936 -0.9505 1.2495 0.9004 +23935TIP3 OH226427 1.006 1.781 1.458 0.4189 0.1442 -0.0259 +23935TIP3 H126428 0.976 1.729 1.532 -0.3326 -2.6999 -2.1220 +23935TIP3 H226429 1.081 1.830 1.491 0.5535 -1.5502 2.4215 +23936TIP3 OH226430 11.434 6.027 1.901 0.0156 -0.3824 -0.1039 +23936TIP3 H126431 11.393 6.025 1.815 -1.8730 0.7122 0.7207 +23936TIP3 H226432 11.446 6.120 1.920 1.3804 -0.6338 0.4044 +23937TIP3 OH226433 10.503 8.686 0.238 0.0774 0.5840 -0.2831 +23937TIP3 H126434 10.561 8.713 0.166 -0.7152 -1.1141 -1.6491 +23937TIP3 H226435 10.463 8.767 0.269 -0.9936 1.2648 -3.1105 +23938TIP3 OH226436 3.097 5.302 21.802 -0.1265 -0.0362 -0.3624 +23938TIP3 H126437 3.010 5.340 21.811 -0.1720 -0.0945 -0.5500 +23938TIP3 H226438 3.081 5.212 21.776 -0.0385 -0.4129 0.8022 +23939TIP3 OH226439 10.730 6.648 3.074 -0.3043 -0.3536 0.0450 +23939TIP3 H126440 10.708 6.723 3.129 0.2009 0.3678 -0.7213 +23939TIP3 H226441 10.781 6.590 3.131 -1.9275 -0.8379 1.0858 +23940TIP3 OH226442 4.828 6.399 1.962 0.0796 -0.6113 -0.2139 +23940TIP3 H126443 4.770 6.438 2.027 -0.4700 -0.9984 -0.4549 +23940TIP3 H226444 4.771 6.338 1.913 0.6750 -0.9534 -0.4961 +23941TIP3 OH226445 7.595 2.594 2.685 -0.0218 -0.0864 -0.0647 +23941TIP3 H126446 7.602 2.687 2.665 0.9576 0.0978 1.0560 +23941TIP3 H226447 7.670 2.553 2.641 -0.2893 -0.3143 -0.3169 +23942TIP3 OH226448 7.022 11.213 21.542 0.0535 0.8011 0.5083 +23942TIP3 H126449 7.117 11.219 21.545 0.1711 -0.5779 0.3573 +23942TIP3 H226450 6.992 11.267 21.616 0.9123 1.5887 0.2992 +23943TIP3 OH226451 7.454 4.724 2.999 -0.3591 -0.7380 -0.1866 +23943TIP3 H126452 7.518 4.667 3.041 -0.4127 0.3284 1.4360 +23943TIP3 H226453 7.501 4.763 2.926 0.1488 -1.6451 -0.3607 +23944TIP3 OH226454 6.800 7.871 2.195 0.2677 0.1769 0.3786 +23944TIP3 H126455 6.733 7.804 2.202 0.1369 -0.1374 -2.6382 +23944TIP3 H226456 6.883 7.822 2.190 0.2322 0.2207 -1.0899 +23945TIP3 OH226457 5.752 5.845 0.001 -0.1955 0.3104 -0.4040 +23945TIP3 H126458 5.820 5.869 0.065 0.5418 0.7757 -1.3378 +23945TIP3 H226459 5.671 5.878 0.039 0.0362 -0.4714 0.8586 +23946TIP3 OH226460 0.150 8.865 22.043 -0.2391 0.0827 0.3230 +23946TIP3 H126461 0.156 8.954 22.007 -2.5137 1.2193 2.4415 +23946TIP3 H226462 0.240 8.843 22.067 0.7916 0.7191 -2.5039 +23947TIP3 OH226463 7.695 10.015 4.035 0.3008 -0.6157 -0.3335 +23947TIP3 H126464 7.714 9.963 4.113 0.6344 -0.2496 -0.1660 +23947TIP3 H226465 7.697 9.953 3.963 1.1375 -0.7631 -0.1923 +23948TIP3 OH226466 11.023 9.211 1.896 0.4909 -0.1743 -0.1646 +23948TIP3 H126467 10.993 9.261 1.820 0.3429 -0.4156 -0.2632 +23948TIP3 H226468 11.034 9.277 1.965 -1.6467 -0.2732 0.3152 +23949TIP3 OH226469 1.863 7.460 0.558 0.7781 -0.0434 -0.3323 +23949TIP3 H126470 1.899 7.424 0.639 -0.5317 -0.7990 -0.0626 +23949TIP3 H226471 1.805 7.531 0.587 -0.6838 -1.1327 -0.4821 +23950TIP3 OH226472 4.926 11.375 3.328 0.0528 -0.5443 -0.0273 +23950TIP3 H126473 4.919 11.342 3.417 0.1046 -0.6424 -0.0593 +23950TIP3 H226474 4.885 11.461 3.331 1.4619 0.1414 0.4439 +23951TIP3 OH226475 0.494 2.795 21.812 -0.1548 0.6087 -0.6818 +23951TIP3 H126476 0.462 2.833 21.730 -1.1468 0.4371 -0.3824 +23951TIP3 H226477 0.585 2.825 21.818 0.0409 0.3635 -2.0038 +23952TIP3 OH226478 3.160 0.565 21.515 -0.3499 0.2210 0.2259 +23952TIP3 H126479 3.255 0.575 21.517 -0.1869 -1.0775 -0.3972 +23952TIP3 H226480 3.138 0.530 21.602 -0.4382 1.6832 0.8362 +23953TIP3 OH226481 7.064 7.781 2.258 -0.7466 -0.1908 0.1354 +23953TIP3 H126482 7.075 7.823 2.343 3.4900 0.7112 -0.6129 +23953TIP3 H226483 7.094 7.691 2.271 -0.2258 -0.0950 -0.3693 +23954TIP3 OH226484 7.383 7.733 4.044 -0.5318 0.2522 -0.3497 +23954TIP3 H126485 7.381 7.740 3.949 -1.0562 -0.7211 -0.4315 +23954TIP3 H226486 7.368 7.822 4.076 -4.7002 0.0525 -1.2090 +23955TIP3 OH226487 4.858 4.832 21.419 -0.4621 -0.3533 -0.5105 +23955TIP3 H126488 4.873 4.926 21.433 0.8854 -0.4217 -1.3011 +23955TIP3 H226489 4.763 4.823 21.420 -0.6172 0.9991 -0.2721 +23956TIP3 OH226490 1.202 1.614 1.971 -0.5661 -0.2107 -0.0159 +23956TIP3 H126491 1.274 1.623 2.033 -1.0579 -1.8992 0.8525 +23956TIP3 H226492 1.242 1.573 1.894 -0.7043 -1.7520 0.7148 +23957TIP3 OH226493 0.267 3.075 22.267 0.5312 0.2496 -0.1059 +23957TIP3 H126494 0.202 3.032 22.323 0.3746 2.7951 1.8527 +23957TIP3 H226495 0.339 3.098 22.326 1.3485 1.1607 -1.3959 +23958TIP3 OH226496 2.510 7.668 3.306 0.5134 0.1947 -0.0077 +23958TIP3 H126497 2.443 7.601 3.288 0.6118 -0.0187 0.4326 +23958TIP3 H226498 2.588 7.636 3.260 0.0875 0.8783 -1.2695 +23959TIP3 OH226499 0.341 5.938 21.628 -0.8074 -0.4584 -0.0617 +23959TIP3 H126500 0.348 5.877 21.555 -1.9460 -0.8739 0.1586 +23959TIP3 H226501 0.261 5.912 21.674 0.0442 -0.4345 1.5428 +23960TIP3 OH226502 4.215 11.401 1.276 0.0334 -0.2901 -0.5937 +23960TIP3 H126503 4.227 11.474 1.336 0.5754 -0.4962 -0.4412 +23960TIP3 H226504 4.155 11.342 1.322 0.7846 -0.6534 -0.0518 +23961TIP3 OH226505 11.367 6.463 1.258 -0.0825 0.5749 -0.2061 +23961TIP3 H126506 11.311 6.395 1.222 -0.2152 0.6445 -0.1327 +23961TIP3 H226507 11.428 6.484 1.188 -1.3714 1.8760 -0.9928 +23962TIP3 OH226508 0.948 9.109 21.110 0.8399 -0.1467 -0.2074 +23962TIP3 H126509 0.971 9.104 21.017 0.3718 -1.8589 -0.2536 +23962TIP3 H226510 0.856 9.085 21.113 0.5635 0.9411 0.6150 +23963TIP3 OH226511 3.398 8.426 19.958 0.0889 0.3271 -0.5531 +23963TIP3 H126512 3.372 8.467 20.040 0.6711 -0.0611 -0.1701 +23963TIP3 H226513 3.381 8.333 19.970 1.1374 0.1281 -0.4733 +23964TIP3 OH226514 9.999 3.428 20.992 0.5386 -0.4199 -0.4299 +23964TIP3 H126515 10.068 3.443 20.927 0.0475 1.7930 -0.5110 +23964TIP3 H226516 10.007 3.335 21.014 3.0600 -0.4025 -0.9592 +23965TIP3 OH226517 1.901 7.091 3.364 -0.9984 0.1134 0.5348 +23965TIP3 H126518 1.845 7.016 3.387 -1.9168 -0.0835 -1.9709 +23965TIP3 H226519 1.860 7.166 3.407 -2.8024 -0.1647 -0.5666 +23966TIP3 OH226520 9.516 4.966 21.493 -0.0569 -0.5298 -0.6392 +23966TIP3 H126521 9.422 4.949 21.505 -0.1577 0.2904 -0.1823 +23966TIP3 H226522 9.551 4.883 21.463 -0.3245 -1.9533 2.5429 +23967TIP3 OH226523 1.579 0.139 3.236 0.1599 -0.1958 0.6964 +23967TIP3 H126524 1.658 0.178 3.273 0.6768 -0.5647 0.0102 +23967TIP3 H226525 1.587 0.155 3.142 -0.2960 -0.7458 0.5617 +23968TIP3 OH226526 5.076 10.007 2.096 -0.4864 -0.2759 -0.2338 +23968TIP3 H126527 5.028 10.090 2.102 -0.8613 -0.4971 -0.1226 +23968TIP3 H226528 5.025 9.954 2.036 -0.1922 -0.3918 -0.3837 +23969TIP3 OH226529 3.342 9.643 0.808 -0.3115 0.2514 -0.1238 +23969TIP3 H126530 3.424 9.600 0.786 -0.1734 1.3747 -1.9646 +23969TIP3 H226531 3.365 9.703 0.879 0.1898 -0.3151 0.2024 +23970TIP3 OH226532 4.702 4.811 0.749 -0.1486 0.2334 0.4673 +23970TIP3 H126533 4.713 4.716 0.757 0.8987 0.0548 -2.2248 +23970TIP3 H226534 4.701 4.843 0.840 0.4694 -2.2129 1.4037 +23971TIP3 OH226535 4.309 3.129 22.366 -0.1104 0.1262 0.3517 +23971TIP3 H126536 4.352 3.078 22.435 -1.1775 0.4252 1.2563 +23971TIP3 H226537 4.252 3.067 22.321 2.4713 -0.7537 -2.0782 +23972TIP3 OH226538 8.976 0.362 19.163 0.3832 -0.0704 -0.0000 +23972TIP3 H126539 8.997 0.270 19.146 -0.7069 -0.1066 -1.3895 +23972TIP3 H226540 8.969 0.401 19.075 -1.4121 0.7944 0.4729 +23973TIP3 OH226541 4.155 6.077 0.081 0.3553 0.3174 0.6362 +23973TIP3 H126542 4.209 6.120 0.015 0.3067 -0.7802 -0.1390 +23973TIP3 H226543 4.218 6.028 0.135 0.2673 0.1364 0.5754 +23974TIP3 OH226544 9.445 6.821 0.580 0.3471 -0.1048 0.2808 +23974TIP3 H126545 9.410 6.908 0.599 4.2381 1.6259 0.2827 +23974TIP3 H226546 9.468 6.785 0.666 -0.8287 -1.0339 0.2401 +23975TIP3 OH226547 11.275 11.413 2.560 0.6028 0.5021 0.4387 +23975TIP3 H126548 11.268 11.496 2.513 -0.4706 0.1490 -0.0679 +23975TIP3 H226549 11.218 11.425 2.637 2.3958 1.1001 1.7402 +23976TIP3 OH226550 1.582 8.162 1.812 0.1855 0.2613 0.1679 +23976TIP3 H126551 1.565 8.211 1.731 0.3326 -0.2273 -0.1590 +23976TIP3 H226552 1.558 8.072 1.792 0.5726 0.0655 0.5549 +23977TIP3 OH226553 5.717 9.569 22.219 -0.0358 -0.1969 0.0145 +23977TIP3 H126554 5.753 9.577 22.130 0.6793 1.1683 0.4046 +23977TIP3 H226555 5.640 9.626 22.219 0.1567 0.0635 0.3647 +23978TIP3 OH226556 11.054 9.396 21.999 0.0101 0.0079 0.1361 +23978TIP3 H126557 11.095 9.381 21.914 -0.2872 1.6733 -0.3320 +23978TIP3 H226558 11.119 9.366 22.062 1.5692 1.6312 -0.6026 +23979TIP3 OH226559 3.826 7.697 21.547 0.0445 -0.3174 0.2448 +23979TIP3 H126560 3.752 7.755 21.530 0.5237 -0.0750 -1.0868 +23979TIP3 H226561 3.903 7.754 21.545 0.3206 -0.6125 1.3346 +23980TIP3 OH226562 4.879 9.395 21.193 -0.0468 -0.1953 0.5094 +23980TIP3 H126563 4.862 9.443 21.275 1.8990 -1.8408 2.0019 +23980TIP3 H226564 4.838 9.310 21.206 2.5505 -1.4814 1.0501 +23981TIP3 OH226565 11.096 8.996 1.569 0.0602 0.2007 -0.0433 +23981TIP3 H126566 11.071 8.970 1.657 -1.9170 -0.3983 -0.7398 +23981TIP3 H226567 11.110 8.914 1.522 -1.4976 0.4193 -0.9609 +23982TIP3 OH226568 0.287 7.912 1.660 0.4093 -0.5907 0.0871 +23982TIP3 H126569 0.324 8.000 1.671 -0.4215 0.0101 -1.6002 +23982TIP3 H226570 0.359 7.861 1.621 1.3793 -1.1316 2.3671 +23983TIP3 OH226571 11.262 3.456 3.239 0.0219 -0.4287 0.2123 +23983TIP3 H126572 11.208 3.466 3.318 -1.4618 1.3170 -0.9138 +23983TIP3 H226573 11.215 3.391 3.186 0.2400 -0.5762 0.2046 +23984TIP3 OH226574 3.907 4.463 22.032 -0.4358 0.1069 -0.4610 +23984TIP3 H126575 3.965 4.388 22.016 -1.3374 -1.0608 1.3995 +23984TIP3 H226576 3.958 4.522 22.087 0.9824 1.9008 -3.4688 +23985TIP3 OH226577 10.122 6.086 19.111 0.1548 -0.0030 -0.0122 +23985TIP3 H126578 10.112 6.045 19.196 -0.2611 -1.8602 -0.9055 +23985TIP3 H226579 10.072 6.031 19.051 0.0022 1.5429 -1.3933 +23986TIP3 OH226580 1.684 9.664 1.205 -0.7765 0.2826 0.6168 +23986TIP3 H126581 1.746 9.689 1.136 -1.2651 -1.0717 -0.3458 +23986TIP3 H226582 1.709 9.719 1.280 1.3030 0.1060 0.1261 +23987TIP3 OH226583 4.241 11.154 19.768 0.3326 0.2192 -0.0038 +23987TIP3 H126584 4.295 11.088 19.812 3.2289 2.3215 -0.1643 +23987TIP3 H226585 4.230 11.223 19.833 -2.3073 -0.1040 0.0230 +23988TIP3 OH226586 7.656 9.586 19.693 1.1837 -0.1651 -0.0322 +23988TIP3 H126587 7.583 9.530 19.718 0.0211 0.3461 -2.0466 +23988TIP3 H226588 7.732 9.529 19.695 1.1741 -0.3211 3.8215 +23989TIP3 OH226589 3.549 8.424 22.002 0.0606 -0.4749 -0.6220 +23989TIP3 H126590 3.485 8.357 21.975 -1.0105 -0.4727 1.6815 +23989TIP3 H226591 3.515 8.506 21.967 -0.3768 -0.6977 -0.7226 +23990TIP3 OH226592 1.189 3.992 19.642 -0.0683 -0.0565 0.2004 +23990TIP3 H126593 1.242 3.923 19.602 1.4434 0.5330 1.0786 +23990TIP3 H226594 1.200 4.068 19.585 -0.9368 -0.2498 -0.2398 +23991TIP3 OH226595 9.480 5.627 2.814 -0.1409 0.5829 -0.1168 +23991TIP3 H126596 9.467 5.549 2.761 1.5993 0.7891 -0.9200 +23991TIP3 H226597 9.544 5.600 2.880 0.2499 1.2417 -0.2200 +23992TIP3 OH226598 8.346 9.058 0.743 0.0043 0.0120 -0.3898 +23992TIP3 H126599 8.399 8.988 0.707 -0.7313 -0.4942 -0.5081 +23992TIP3 H226600 8.282 9.078 0.675 -0.5350 -0.0186 0.1051 +23993TIP3 OH226601 11.504 1.780 20.270 0.0641 0.1597 0.0365 +23993TIP3 H126602 11.584 1.767 20.321 0.3727 -0.1592 -0.5216 +23993TIP3 H226603 11.449 1.704 20.293 -0.2012 0.5247 0.6342 +23994TIP3 OH226604 3.079 1.223 21.376 0.3532 0.2539 -0.2063 +23994TIP3 H126605 3.014 1.289 21.401 -1.2201 -0.1579 -2.8024 +23994TIP3 H226606 3.105 1.247 21.287 1.4588 -1.3272 -0.3459 +23995TIP3 OH226607 9.930 4.910 21.211 0.4395 -0.3243 0.2880 +23995TIP3 H126608 9.919 5.000 21.180 1.9534 -0.3706 -0.4824 +23995TIP3 H226609 9.885 4.857 21.146 -1.2586 -0.1148 1.2272 +23996TIP3 OH226610 7.560 1.617 1.936 0.1689 0.2717 -0.1887 +23996TIP3 H126611 7.549 1.552 1.867 1.7047 0.6157 -0.8005 +23996TIP3 H226612 7.552 1.701 1.891 2.2029 0.5131 -0.2029 +23997TIP3 OH226613 9.488 5.879 21.871 0.8218 0.5122 -0.6584 +23997TIP3 H126614 9.452 5.796 21.899 0.3436 1.5752 2.2548 +23997TIP3 H226615 9.583 5.868 21.879 0.7333 0.4632 0.6575 +23998TIP3 OH226616 2.399 6.836 1.922 -0.2927 -0.4822 -0.0418 +23998TIP3 H126617 2.317 6.859 1.966 -0.8261 -1.9019 -0.2656 +23998TIP3 H226618 2.467 6.883 1.971 -1.2311 0.7727 0.1009 +23999TIP3 OH226619 3.436 11.092 21.718 -0.1551 0.1809 -0.9918 +23999TIP3 H126620 3.531 11.102 21.723 -0.2030 0.3943 -0.3277 +23999TIP3 H226621 3.415 11.026 21.784 -0.0968 -2.9017 -3.7742 +24000TIP3 OH226622 0.865 8.646 20.240 -0.3706 0.6974 0.1052 +24000TIP3 H126623 0.874 8.641 20.145 -1.8522 -0.5228 -0.0048 +24000TIP3 H226624 0.921 8.575 20.273 -0.7436 0.3771 0.0617 +24001TIP3 OH226625 11.360 0.983 18.678 0.4014 0.4434 0.0275 +24001TIP3 H126626 11.335 1.073 18.698 1.5366 1.2218 -1.7373 +24001TIP3 H226627 11.406 0.989 18.594 1.9168 -1.5634 0.6158 +24002TIP3 OH226628 4.925 0.316 22.174 0.4047 -0.0536 0.1011 +24002TIP3 H126629 4.901 0.276 22.090 0.6703 0.7552 -0.3717 +24002TIP3 H226630 4.842 0.347 22.210 0.2866 -0.4223 0.1478 +24003TIP3 OH226631 8.572 0.414 20.056 0.0429 0.8134 -0.2170 +24003TIP3 H126632 8.628 0.492 20.060 1.5766 -0.2321 -0.2380 +24003TIP3 H226633 8.620 0.354 19.998 -0.6849 -0.4700 0.4780 +24004TIP3 OH226634 0.644 4.785 1.204 -0.5446 -0.3342 0.3071 +24004TIP3 H126635 0.633 4.794 1.109 -0.5864 0.5582 0.3906 +24004TIP3 H226636 0.726 4.831 1.223 0.4051 -2.0047 0.4791 +24005TIP3 OH226637 3.001 7.512 4.140 0.2150 0.3075 0.0608 +24005TIP3 H126638 3.052 7.468 4.072 0.7045 -0.2616 0.7823 +24005TIP3 H226639 2.986 7.600 4.106 -0.9057 -0.4210 -1.4883 +24006TIP3 OH226640 11.514 5.261 0.060 0.1179 -0.2159 0.8063 +24006TIP3 H126641 11.588 5.322 0.057 0.0627 -0.1651 -1.3906 +24006TIP3 H226642 11.451 5.299 -0.001 0.4002 -2.8262 -1.2728 +24007TIP3 OH226643 10.865 1.330 1.328 0.3116 -0.3196 -0.7141 +24007TIP3 H126644 10.814 1.288 1.397 0.2990 1.0419 0.1384 +24007TIP3 H226645 10.923 1.261 1.296 -0.8073 -1.4105 -0.4810 +24008TIP3 OH226646 11.566 2.272 21.709 -0.2743 -0.0959 0.3012 +24008TIP3 H126647 11.472 2.255 21.713 -0.4125 0.7431 0.9206 +24008TIP3 H226648 11.580 2.346 21.768 0.6242 0.4502 -0.5518 +24009TIP3 OH226649 1.336 1.587 21.413 0.4107 0.4585 0.5019 +24009TIP3 H126650 1.259 1.645 21.407 0.1616 0.2116 1.2099 +24009TIP3 H226651 1.377 1.610 21.496 1.1587 0.6383 0.0952 +24010TIP3 OH226652 10.423 6.037 21.934 -0.0131 0.5601 0.1164 +24010TIP3 H126653 10.498 6.009 21.881 0.4358 -1.1645 1.5734 +24010TIP3 H226654 10.347 5.999 21.889 0.2872 -0.2673 0.3002 +24011TIP3 OH226655 2.325 3.348 3.159 0.3811 0.3398 -0.4740 +24011TIP3 H126656 2.368 3.421 3.204 0.9672 0.4833 -1.2452 +24011TIP3 H226657 2.396 3.299 3.119 -0.0601 -0.3364 -0.4336 +24012TIP3 OH226658 8.344 9.964 0.639 0.2295 0.4312 0.0342 +24012TIP3 H126659 8.296 9.911 0.702 0.4009 0.6350 0.3376 +24012TIP3 H226660 8.411 10.009 0.691 0.1158 0.9053 -0.2268 +24013TIP3 OH226661 6.360 10.602 0.201 -0.0443 0.1542 -0.0774 +24013TIP3 H126662 6.329 10.524 0.155 0.8782 0.0968 -0.6363 +24013TIP3 H226663 6.309 10.604 0.282 0.5981 -1.5878 0.4165 +24014TIP3 OH226664 3.496 1.506 22.375 0.6342 -0.2271 0.3640 +24014TIP3 H126665 3.544 1.557 22.309 -1.0490 2.1117 0.8169 +24014TIP3 H226666 3.472 1.425 22.330 0.7934 0.6679 -1.4331 +24015TIP3 OH226667 5.467 2.469 0.844 0.1564 0.6561 0.2827 +24015TIP3 H126668 5.449 2.554 0.883 -0.6327 -0.1700 1.8064 +24015TIP3 H226669 5.542 2.436 0.893 0.3914 0.4044 -0.2321 +24016TIP3 OH226670 8.536 0.641 0.980 -0.6142 -0.0040 -0.1938 +24016TIP3 H126671 8.630 0.661 0.979 -0.9016 1.5792 0.8990 +24016TIP3 H226672 8.526 0.578 1.051 -0.2006 -1.3075 -1.2586 +24017TIP3 OH226673 11.216 7.364 19.587 -0.1387 0.4248 -0.4186 +24017TIP3 H126674 11.202 7.405 19.672 1.1434 1.5459 -0.7013 +24017TIP3 H226675 11.311 7.355 19.580 -0.2424 -0.0357 -1.5514 +24018TIP3 OH226676 6.236 8.287 19.266 0.1875 -0.0595 -0.8421 +24018TIP3 H126677 6.267 8.212 19.214 0.4004 0.5158 -1.5551 +24018TIP3 H226678 6.161 8.321 19.217 -0.1820 -0.0610 -0.2911 +24019TIP3 OH226679 9.413 8.689 19.634 0.2661 0.0452 0.0121 +24019TIP3 H126680 9.329 8.709 19.594 0.4174 -0.1697 -0.4294 +24019TIP3 H226681 9.472 8.758 19.601 -0.5198 2.4756 3.2374 +24020TIP3 OH226682 3.367 11.276 21.984 -0.3826 0.3256 -0.4349 +24020TIP3 H126683 3.354 11.229 21.902 0.7004 -1.3353 0.3005 +24020TIP3 H226684 3.279 11.294 22.016 -0.8348 -1.5445 -0.5594 +24021TIP3 OH226685 6.483 2.356 20.194 0.1920 0.0925 -0.1001 +24021TIP3 H126686 6.419 2.398 20.137 1.2071 0.4956 -0.9741 +24021TIP3 H226687 6.553 2.328 20.135 0.9280 -0.1256 0.8538 +24022TIP3 OH226688 0.815 7.216 20.694 0.2918 0.1873 0.1041 +24022TIP3 H126689 0.790 7.146 20.635 1.6440 -0.1381 -0.1225 +24022TIP3 H226690 0.765 7.292 20.663 -1.9529 -0.8463 0.9708 +24023TIP3 OH226691 11.129 4.962 22.229 0.1492 -0.5963 -0.0373 +24023TIP3 H126692 11.158 4.931 22.315 -0.9623 -2.4998 -0.2836 +24023TIP3 H226693 11.206 4.951 22.173 0.4728 -0.6776 0.4160 +24024TIP3 OH226694 7.444 6.405 0.914 -0.1536 -0.4235 0.2322 +24024TIP3 H126695 7.517 6.454 0.875 -0.1552 -0.5050 0.1267 +24024TIP3 H226696 7.371 6.417 0.853 -0.3644 0.0468 0.5764 +24025TIP3 OH226697 2.895 6.792 3.152 0.4535 -0.3141 -0.2353 +24025TIP3 H126698 2.945 6.759 3.078 0.5011 -0.4386 -0.1482 +24025TIP3 H226699 2.937 6.753 3.229 -1.3507 -2.5740 -0.2924 +24026TIP3 OH226700 0.439 6.097 2.289 0.3720 -0.3318 -0.5714 +24026TIP3 H126701 0.403 6.009 2.282 0.3476 -0.2327 -2.0847 +24026TIP3 H226702 0.450 6.111 2.383 0.2400 -1.8844 -0.2942 +24027TIP3 OH226703 2.492 9.131 20.008 0.1178 -0.0186 -0.0617 +24027TIP3 H126704 2.408 9.127 19.962 -0.3294 -0.5690 0.7920 +24027TIP3 H226705 2.512 9.040 20.029 0.3700 0.2232 0.7548 +24028TIP3 OH226706 8.335 8.761 19.536 0.4607 -0.0885 0.7473 +24028TIP3 H126707 8.417 8.789 19.494 0.3486 0.2922 0.7749 +24028TIP3 H226708 8.337 8.666 19.531 -0.4120 -0.0384 -1.8060 +24029TIP3 OH226709 10.358 1.236 21.834 -0.2215 -0.0651 0.0727 +24029TIP3 H126710 10.449 1.253 21.812 0.7180 -0.5422 3.1455 +24029TIP3 H226711 10.331 1.166 21.775 1.8901 -0.9873 0.1434 +24030TIP3 OH226712 11.128 8.940 2.781 0.3843 0.1966 0.0740 +24030TIP3 H126713 11.156 8.961 2.870 -0.4574 -1.1495 0.6938 +24030TIP3 H226714 11.121 8.845 2.780 0.2036 0.2071 -1.3831 +24031TIP3 OH226715 6.743 7.891 21.193 0.0214 0.1594 0.2540 +24031TIP3 H126716 6.810 7.874 21.259 -0.5977 0.8921 1.0942 +24031TIP3 H226717 6.752 7.984 21.172 -0.8274 0.3030 0.4942 +24032TIP3 OH226718 6.490 0.469 18.467 -0.1056 -0.3032 -0.2700 +24032TIP3 H126719 6.585 0.463 18.457 -0.0046 -0.9805 0.9120 +24032TIP3 H226720 6.476 0.551 18.516 -0.1959 0.1489 -1.0332 +24033TIP3 OH226721 4.570 1.067 22.181 0.5383 -0.1087 0.2206 +24033TIP3 H126722 4.520 1.050 22.261 1.3671 -2.0273 0.3821 +24033TIP3 H226723 4.512 1.121 22.127 -1.2267 -1.2291 0.9148 +24034TIP3 OH226724 2.632 2.312 21.924 -0.1024 -0.0017 -0.6924 +24034TIP3 H126725 2.699 2.374 21.954 0.7227 -1.3785 0.3751 +24034TIP3 H226726 2.554 2.336 21.974 1.0048 -1.6839 2.0504 +24035TIP3 OH226727 4.740 7.742 1.909 0.6109 0.3699 -0.1430 +24035TIP3 H126728 4.663 7.689 1.930 0.2298 0.5103 -1.1694 +24035TIP3 H226729 4.809 7.678 1.893 0.0182 0.1359 -1.9153 +24036TIP3 OH226730 7.131 8.338 2.408 -0.1776 0.2799 0.3840 +24036TIP3 H126731 7.187 8.351 2.485 1.5701 3.2714 -1.1953 +24036TIP3 H226732 7.193 8.328 2.335 -1.7760 -1.5264 -0.8337 +24037TIP3 OH226733 7.353 5.311 21.237 0.0635 0.1699 -0.3223 +24037TIP3 H126734 7.341 5.259 21.157 0.5440 1.2865 -1.1340 +24037TIP3 H226735 7.367 5.245 21.306 1.2153 -0.7730 -1.4207 +24038TIP3 OH226736 7.687 1.370 20.792 0.8667 -0.2552 0.2131 +24038TIP3 H126737 7.615 1.368 20.729 -0.2825 1.4149 1.3673 +24038TIP3 H226738 7.736 1.290 20.775 -0.5609 -0.8506 -1.4350 +24039TIP3 OH226739 10.838 7.236 18.945 0.2407 0.3327 0.4470 +24039TIP3 H126740 10.923 7.217 18.905 0.6801 -0.5962 1.7684 +24039TIP3 H226741 10.821 7.327 18.921 2.9237 1.4820 2.3520 +24040TIP3 OH226742 0.005 6.798 19.656 -0.4183 -0.4704 0.0967 +24040TIP3 H126743 0.071 6.739 19.620 1.0048 0.6866 0.7416 +24040TIP3 H226744 0.050 6.845 19.726 -1.5126 1.3703 -0.3814 +24041TIP3 OH226745 11.076 0.937 1.447 0.3758 -0.1694 -0.1111 +24041TIP3 H126746 11.100 0.846 1.463 -0.9092 -0.2697 1.4803 +24041TIP3 H226747 11.016 0.934 1.372 0.4959 -0.6026 -0.1898 +24042TIP3 OH226748 2.703 0.053 21.502 -1.2912 -0.2686 -0.1007 +24042TIP3 H126749 2.649 0.000 21.444 -1.0391 -1.1175 0.4146 +24042TIP3 H226750 2.769 -0.008 21.535 -0.6967 0.4905 0.1317 +24043TIP3 OH226751 1.002 6.766 1.865 -0.0303 -0.0101 0.7381 +24043TIP3 H126752 0.998 6.701 1.795 -1.1534 -0.2639 1.0213 +24043TIP3 H226753 0.966 6.845 1.825 -2.6525 -0.6865 1.5571 +24044TIP3 OH226754 9.449 6.947 21.924 -0.5497 -0.4886 -0.0282 +24044TIP3 H126755 9.466 7.032 21.882 1.2014 -0.6146 0.3581 +24044TIP3 H226756 9.461 6.883 21.854 -0.4635 -0.5061 0.0022 +24045TIP3 OH226757 0.347 4.633 19.744 -0.6373 0.7296 0.1339 +24045TIP3 H126758 0.290 4.643 19.668 0.0017 -0.9100 -0.6159 +24045TIP3 H226759 0.294 4.585 19.807 -1.0121 1.6816 0.5523 +24046TIP3 OH226760 0.697 2.045 1.640 -0.2518 0.6395 -0.0180 +24046TIP3 H126761 0.644 1.965 1.645 -1.2179 1.2706 -0.0499 +24046TIP3 H226762 0.749 2.045 1.720 -0.9138 0.4414 0.4152 +24047TIP3 OH226763 2.280 3.136 2.051 0.1850 -0.3481 0.0537 +24047TIP3 H126764 2.356 3.150 2.108 -1.2339 -0.4803 2.0693 +24047TIP3 H226765 2.256 3.223 2.021 0.5068 -0.1884 0.2555 +24048TIP3 OH226766 2.471 7.618 1.198 -0.0371 -0.1251 0.4474 +24048TIP3 H126767 2.434 7.703 1.177 -2.1737 -0.7758 1.2954 +24048TIP3 H226768 2.402 7.555 1.176 2.5480 -2.0450 -3.1973 +24049TIP3 OH226769 4.235 10.288 19.451 -0.2820 -0.0403 -0.6282 +24049TIP3 H126770 4.207 10.374 19.484 -1.2731 -0.1779 -1.0651 +24049TIP3 H226771 4.227 10.230 19.526 -1.9998 -0.2387 -0.9127 +24050TIP3 OH226772 2.627 3.774 19.572 -0.2236 -0.2401 -0.7780 +24050TIP3 H126773 2.572 3.776 19.651 -1.2279 0.8462 -1.4816 +24050TIP3 H226774 2.658 3.683 19.568 -0.1582 -0.3339 0.8399 +24051TIP3 OH226775 3.590 4.212 1.321 0.1456 -0.3361 -0.5353 +24051TIP3 H126776 3.559 4.139 1.374 -0.8512 -0.1909 -0.8906 +24051TIP3 H226777 3.518 4.230 1.260 0.7801 0.2824 -1.1293 +24052TIP3 OH226778 9.717 4.848 0.847 0.4584 -0.3217 0.4272 +24052TIP3 H126779 9.737 4.882 0.760 0.2935 0.2715 0.6220 +24052TIP3 H226780 9.759 4.909 0.908 -1.2276 0.5065 0.8251 +24053TIP3 OH226781 1.210 11.183 18.335 0.6635 -0.4793 -0.3835 +24053TIP3 H126782 1.184 11.275 18.331 1.9298 -0.0589 0.3379 +24053TIP3 H226783 1.129 11.136 18.355 -0.1418 0.3890 -1.4668 +24054TIP3 OH226784 3.266 6.189 0.599 -0.0570 -0.4018 -0.0394 +24054TIP3 H126785 3.358 6.161 0.591 0.4559 0.2241 2.6935 +24054TIP3 H226786 3.221 6.111 0.633 0.0006 -0.0173 0.9676 +24055TIP3 OH226787 9.319 6.429 22.265 -0.6968 -0.2210 -0.7058 +24055TIP3 H126788 9.273 6.370 22.205 -0.6107 -1.0550 0.0236 +24055TIP3 H226789 9.377 6.372 22.316 -0.9615 0.4135 0.3564 +24056TIP3 OH226790 8.572 6.897 1.734 -0.0038 -0.1357 -0.0128 +24056TIP3 H126791 8.610 6.819 1.694 -1.0499 0.4093 -2.2088 +24056TIP3 H226792 8.611 6.970 1.686 -1.5894 0.5327 -0.3579 +24057TIP3 OH226793 9.708 4.303 0.933 -0.4305 0.1317 0.0386 +24057TIP3 H126794 9.746 4.360 0.999 1.3792 -0.7482 -0.1868 +24057TIP3 H226795 9.750 4.218 0.946 -4.0147 -1.6860 1.2804 +24058TIP3 OH226796 11.022 3.683 1.658 1.2769 -0.1164 0.2689 +24058TIP3 H126797 11.077 3.759 1.672 1.4816 -0.3129 0.5482 +24058TIP3 H226798 10.990 3.659 1.745 0.5555 0.1360 0.0838 +24059TIP3 OH226799 3.059 11.192 20.409 -0.6248 0.1862 -0.1976 +24059TIP3 H126800 3.074 11.098 20.407 -0.0490 0.2612 0.3831 +24059TIP3 H226801 3.145 11.231 20.391 -1.1831 0.6183 -2.3069 +24060TIP3 OH226802 2.668 8.675 1.847 0.0822 -0.4125 0.9492 +24060TIP3 H126803 2.732 8.604 1.853 -0.2571 -0.7272 0.8754 +24060TIP3 H226804 2.584 8.634 1.866 -0.4457 -0.5437 -1.3884 +24061TIP3 OH226805 0.924 7.385 1.849 0.5133 0.0861 -0.1232 +24061TIP3 H126806 0.972 7.322 1.904 -0.8485 -1.3901 -0.5478 +24061TIP3 H226807 0.880 7.443 1.911 0.3529 -0.5049 0.3297 +24062TIP3 OH226808 8.742 8.076 3.651 -0.0005 0.5566 -0.1161 +24062TIP3 H126809 8.743 8.104 3.743 0.7965 1.4838 -0.3786 +24062TIP3 H226810 8.660 8.109 3.617 -0.4013 0.0194 0.3161 +24063TIP3 OH226811 3.216 2.036 1.592 0.1421 -0.5448 0.3167 +24063TIP3 H126812 3.122 2.049 1.586 0.2301 -0.1008 -0.1831 +24063TIP3 H226813 3.233 2.022 1.685 -0.5257 -1.5290 0.3019 +24064TIP3 OH226814 5.793 4.129 18.957 -0.0410 0.2574 0.4005 +24064TIP3 H126815 5.734 4.175 18.897 0.2107 0.7640 0.5346 +24064TIP3 H226816 5.735 4.075 19.011 -0.4188 0.9776 0.7345 +24065TIP3 OH226817 8.308 0.622 0.100 0.2472 -0.0245 0.3246 +24065TIP3 H126818 8.279 0.585 0.183 -0.0306 0.4293 0.4311 +24065TIP3 H226819 8.305 0.548 0.038 -0.4629 -0.1414 0.4957 +24066TIP3 OH226820 5.613 7.028 19.325 -0.0484 -0.2231 -0.0198 +24066TIP3 H126821 5.676 6.960 19.347 0.8881 1.0626 1.5284 +24066TIP3 H226822 5.539 7.014 19.385 -0.2047 -0.3583 -0.2453 +24067TIP3 OH226823 2.347 8.222 21.927 -0.2417 -0.2006 0.3083 +24067TIP3 H126824 2.329 8.254 21.838 0.6781 -0.1535 0.1297 +24067TIP3 H226825 2.339 8.299 21.983 1.7588 0.3449 -0.0917 +24068TIP3 OH226826 8.501 8.569 21.375 -0.5438 -0.4043 -0.2759 +24068TIP3 H126827 8.591 8.539 21.381 -0.7000 -0.7160 0.6654 +24068TIP3 H226828 8.474 8.546 21.286 -0.2611 -1.9637 0.0154 +24069TIP3 OH226829 4.436 6.196 19.966 0.6376 -0.1705 0.0397 +24069TIP3 H126830 4.394 6.258 20.026 0.9613 -1.4148 1.6312 +24069TIP3 H226831 4.469 6.250 19.895 -0.9992 1.2005 0.2596 +24070TIP3 OH226832 7.196 3.097 21.478 0.4561 0.8924 0.1479 +24070TIP3 H126833 7.156 3.138 21.555 -1.3302 -1.1702 0.4126 +24070TIP3 H226834 7.289 3.096 21.497 0.1664 1.4852 1.7686 +24071TIP3 OH226835 10.488 4.642 2.702 -0.3021 -0.4397 0.7922 +24071TIP3 H126836 10.436 4.707 2.655 -1.7412 -1.0599 1.4532 +24071TIP3 H226837 10.516 4.686 2.781 -0.4878 -0.3295 0.7976 +24072TIP3 OH226838 7.733 0.671 2.379 0.0514 -0.4237 0.1047 +24072TIP3 H126839 7.658 0.723 2.348 -1.1244 -1.1795 1.5642 +24072TIP3 H226840 7.739 0.598 2.317 -0.6948 -0.5768 0.2028 +24073TIP3 OH226841 8.197 5.166 1.337 -0.6297 -0.0616 0.8767 +24073TIP3 H126842 8.176 5.235 1.400 -3.0604 0.6766 -0.5980 +24073TIP3 H226843 8.112 5.136 1.304 0.4823 -1.3314 -1.0920 +24074TIP3 OH226844 3.560 6.125 2.184 0.1643 0.5155 -0.3058 +24074TIP3 H126845 3.573 6.031 2.198 -0.0797 0.6178 0.6670 +24074TIP3 H226846 3.468 6.140 2.204 -0.1124 0.7676 -1.6530 +24075TIP3 OH226847 4.821 6.704 0.225 0.8101 -0.3116 0.2198 +24075TIP3 H126848 4.840 6.680 0.316 0.7453 0.2031 0.3725 +24075TIP3 H226849 4.755 6.773 0.232 2.3035 1.2280 -0.1148 +24076TIP3 OH226850 1.787 2.948 1.664 0.8631 0.1643 0.1593 +24076TIP3 H126851 1.713 2.917 1.613 -0.3567 1.8151 0.8323 +24076TIP3 H226852 1.864 2.925 1.612 -0.2091 -0.1187 -1.3559 +24077TIP3 OH226853 2.086 8.976 0.960 -0.2935 0.4283 -0.1597 +24077TIP3 H126854 2.028 9.052 0.951 0.8923 1.6167 1.4160 +24077TIP3 H226855 2.171 9.014 0.985 1.6013 -1.1238 -3.5785 +24078TIP3 OH226856 0.891 7.003 19.970 -0.2534 -0.1124 0.3103 +24078TIP3 H126857 0.902 7.074 19.907 -0.1297 2.0909 2.6665 +24078TIP3 H226858 0.938 6.929 19.931 0.1481 1.2368 -1.9597 +24079TIP3 OH226859 2.308 9.030 0.747 0.0973 0.0834 0.0591 +24079TIP3 H126860 2.329 9.090 0.818 -1.0784 -0.2884 0.7478 +24079TIP3 H226861 2.329 8.943 0.782 4.6476 0.0898 -1.9266 +24080TIP3 OH226862 9.537 1.236 19.858 0.0370 -0.3036 0.1168 +24080TIP3 H126863 9.587 1.311 19.828 0.5345 -0.5809 0.2372 +24080TIP3 H226864 9.474 1.218 19.787 -1.6284 1.5835 1.0091 +24081TIP3 OH226865 4.901 8.613 2.243 -0.0381 -0.2363 0.2136 +24081TIP3 H126866 4.840 8.597 2.171 -2.2212 0.0968 1.8884 +24081TIP3 H226867 4.945 8.695 2.219 -1.1717 0.1987 -0.4650 +24082TIP3 OH226868 6.951 4.641 1.156 -0.6084 -0.3296 -0.1845 +24082TIP3 H126869 7.035 4.617 1.195 -0.9269 1.9932 2.2260 +24082TIP3 H226870 6.974 4.700 1.084 -0.1332 -0.6483 -0.2964 +24083TIP3 OH226871 9.573 5.743 3.223 -0.0494 0.2170 -0.1720 +24083TIP3 H126872 9.516 5.811 3.259 -1.7373 -1.1497 -0.1282 +24083TIP3 H226873 9.626 5.714 3.298 -1.2688 -0.3744 0.4954 +24084TIP3 OH226874 6.993 7.620 1.594 -0.1586 0.3379 0.3139 +24084TIP3 H126875 7.001 7.599 1.501 0.3954 1.5714 0.0523 +24084TIP3 H226876 6.933 7.694 1.597 1.1385 1.4278 0.7368 +24085TIP3 OH226877 8.413 0.280 21.546 0.3444 0.0625 0.3379 +24085TIP3 H126878 8.405 0.354 21.485 -0.1444 -0.2814 -0.0266 +24085TIP3 H226879 8.506 0.260 21.547 0.4986 0.7780 0.5500 +24086TIP3 OH226880 10.746 8.907 0.334 -0.0373 0.0798 0.0806 +24086TIP3 H126881 10.657 8.940 0.350 0.2430 1.1153 -0.4299 +24086TIP3 H226882 10.801 8.958 0.393 0.2381 -0.4947 0.3258 +24087TIP3 OH226883 10.449 2.185 1.468 -0.1270 -0.3942 -0.0738 +24087TIP3 H126884 10.524 2.219 1.518 0.2508 -1.6445 0.2318 +24087TIP3 H226885 10.436 2.097 1.502 -0.9259 -0.6563 -1.0375 +24088TIP3 OH226886 1.754 8.982 1.741 -0.3452 -0.6658 -0.2562 +24088TIP3 H126887 1.700 9.047 1.696 -1.1363 -0.6861 0.6367 +24088TIP3 H226888 1.810 9.034 1.798 -0.2739 -0.7162 -0.2803 +24089TIP3 OH226889 7.919 10.147 0.944 0.1315 -0.2681 0.3404 +24089TIP3 H126890 7.862 10.074 0.921 -0.1675 0.2942 -0.7659 +24089TIP3 H226891 8.008 10.115 0.927 -0.0529 -0.0183 -1.2542 +24090TIP3 OH226892 10.861 9.050 2.123 0.2613 0.8315 0.6979 +24090TIP3 H126893 10.900 9.115 2.065 1.3274 -0.7700 -0.4624 +24090TIP3 H226894 10.925 9.037 2.193 0.0362 1.0529 0.9466 +24091TIP3 OH226895 6.474 10.229 21.361 0.7236 0.1942 0.3052 +24091TIP3 H126896 6.402 10.178 21.397 -0.1866 2.9421 2.7249 +24091TIP3 H226897 6.443 10.256 21.275 -1.0747 1.0902 1.1844 +24092TIP3 OH226898 0.158 8.642 20.759 -0.1904 0.1650 0.5738 +24092TIP3 H126899 0.142 8.558 20.715 1.5542 -0.6443 1.3832 +24092TIP3 H226900 0.114 8.707 20.705 -1.7273 -1.2913 0.0132 +24093TIP3 OH226901 9.010 3.894 20.277 0.1686 -0.0842 -0.3679 +24093TIP3 H126902 8.943 3.909 20.344 -0.1366 2.2493 -1.1052 +24093TIP3 H226903 9.012 3.975 20.227 3.2031 -0.2724 -0.7132 +24094TIP3 OH226904 0.369 8.499 0.819 -0.5501 -0.0874 0.2967 +24094TIP3 H126905 0.325 8.537 0.744 0.0574 0.0188 -0.0139 +24094TIP3 H226906 0.439 8.446 0.781 0.6384 1.0715 0.8135 +24095TIP3 OH226907 10.254 8.503 -0.013 -0.5201 0.1650 0.6096 +24095TIP3 H126908 10.347 8.488 -0.002 0.0001 1.2695 -1.7172 +24095TIP3 H226909 10.239 8.590 0.024 -0.4898 0.2712 0.3726 +24096TIP3 OH226910 7.697 10.003 2.001 -0.3388 -0.3380 -0.2377 +24096TIP3 H126911 7.745 10.034 1.923 -0.0314 -1.9513 -0.7237 +24096TIP3 H226912 7.764 9.964 2.056 -0.9170 -1.5460 -0.3703 +24097TIP3 OH226913 0.760 6.155 1.358 0.0389 -0.1067 0.2061 +24097TIP3 H126914 0.845 6.117 1.336 -0.0814 0.2329 -0.9180 +24097TIP3 H226915 0.746 6.132 1.450 0.0951 -2.5377 -0.3287 +24098TIP3 OH226916 4.005 5.053 21.348 -0.3451 0.6142 0.5022 +24098TIP3 H126917 3.971 4.981 21.402 -2.5807 0.7208 -0.6326 +24098TIP3 H226918 4.036 5.011 21.268 -1.1533 0.8360 0.0618 +24099TIP3 OH226919 11.254 11.379 20.986 -0.7118 -0.2076 0.2261 +24099TIP3 H126920 11.201 11.313 21.032 -0.7121 -0.6117 -0.3422 +24099TIP3 H226921 11.331 11.331 20.956 1.3940 0.9029 3.3338 +24100TIP3 OH226922 10.216 4.393 2.897 0.6324 0.3438 -0.3780 +24100TIP3 H126923 10.121 4.384 2.894 0.7706 -1.4622 -0.6768 +24100TIP3 H226924 10.231 4.486 2.916 -1.1532 0.8877 -1.3900 +24101TIP3 OH226925 8.387 7.135 21.130 0.0377 0.1027 -0.3203 +24101TIP3 H126926 8.468 7.096 21.162 0.1389 0.7280 0.2124 +24101TIP3 H226927 8.358 7.191 21.202 -0.4588 0.4817 -0.8110 +24102TIP3 OH226928 8.342 5.064 21.584 0.1556 -0.3683 -0.3033 +24102TIP3 H126929 8.267 5.010 21.609 0.8734 -1.1920 0.1285 +24102TIP3 H226930 8.395 5.069 21.664 0.4773 0.3490 -0.5525 +24103TIP3 OH226931 1.520 1.419 1.578 -0.2030 -0.2784 -0.5195 +24103TIP3 H126932 1.511 1.357 1.651 -0.0728 -0.8949 -1.0155 +24103TIP3 H226933 1.526 1.363 1.501 -3.7393 0.3881 -1.4231 +24104TIP3 OH226934 4.296 4.331 1.074 0.7480 -0.0416 -0.7706 +24104TIP3 H126935 4.326 4.355 0.987 1.4990 1.0592 -0.2321 +24104TIP3 H226936 4.374 4.340 1.130 -0.0122 0.5686 0.2369 +24105TIP3 OH226937 3.136 11.114 20.874 0.4544 -0.1298 0.2953 +24105TIP3 H126938 3.119 11.026 20.910 -1.0669 0.0469 0.0639 +24105TIP3 H226939 3.222 11.137 20.909 0.8294 -1.6617 0.4609 +24106TIP3 OH226940 6.372 11.116 2.680 -0.2486 -0.1937 -0.3747 +24106TIP3 H126941 6.439 11.047 2.681 -0.8103 -0.7953 -1.9319 +24106TIP3 H226942 6.419 11.195 2.657 0.1392 -0.3437 -0.1177 +24107TIP3 OH226943 10.128 7.997 21.486 -0.1133 0.1567 0.0114 +24107TIP3 H126944 10.142 7.940 21.410 -0.0578 -0.2359 0.3080 +24107TIP3 H226945 10.176 8.077 21.466 -0.9387 0.4701 -0.8186 +24108TIP3 OH226946 6.674 4.631 22.219 0.5141 0.3113 0.5146 +24108TIP3 H126947 6.623 4.694 22.168 -0.1127 -0.5196 0.0816 +24108TIP3 H226948 6.760 4.671 22.228 0.4381 0.7729 -0.6425 +24109TIP3 OH226949 6.080 5.345 20.688 0.0955 0.2245 0.1322 +24109TIP3 H126950 6.176 5.344 20.684 0.1015 -0.0381 0.3675 +24109TIP3 H226951 6.055 5.411 20.623 0.3358 -1.2916 -1.5558 +24110TIP3 OH226952 0.589 7.943 20.463 0.0010 0.2204 -0.3631 +24110TIP3 H126953 0.672 7.904 20.493 0.1698 2.0076 1.7820 +24110TIP3 H226954 0.598 8.036 20.484 -1.3405 1.0292 -3.0442 +24111TIP3 OH226955 1.006 8.062 3.120 -0.0330 0.4173 -0.2647 +24111TIP3 H126956 0.973 8.131 3.177 1.7167 0.2575 1.0357 +24111TIP3 H226957 1.078 8.104 3.072 1.5804 -0.6260 1.1166 +24112TIP3 OH226958 0.688 8.134 1.711 0.3455 0.6067 -0.1109 +24112TIP3 H126959 0.651 8.069 1.771 1.2319 -0.9054 -1.1383 +24112TIP3 H226960 0.748 8.185 1.765 1.8866 -1.3617 0.1696 +24113TIP3 OH226961 2.341 11.471 1.994 0.6246 0.6012 0.1928 +24113TIP3 H126962 2.284 11.439 1.925 1.4268 0.1672 -0.2790 +24113TIP3 H226963 2.400 11.532 1.950 -0.3410 2.1407 0.9206 +24114TIP3 OH226964 6.761 7.107 2.422 -0.4116 0.0100 -0.2867 +24114TIP3 H126965 6.747 7.198 2.394 -1.1006 -0.3708 -1.2130 +24114TIP3 H226966 6.763 7.057 2.341 1.0790 -0.6767 0.1440 +24115TIP3 OH226967 0.289 11.144 2.523 0.2842 0.3905 0.2219 +24115TIP3 H126968 0.307 11.083 2.452 0.5434 -0.1368 0.7369 +24115TIP3 H226969 0.230 11.097 2.582 -0.9458 1.2667 -0.2600 +24116TIP3 OH226970 6.009 3.923 0.150 0.6672 0.3016 -0.5409 +24116TIP3 H126971 5.917 3.940 0.171 1.4269 3.4876 0.7895 +24116TIP3 H226972 6.043 3.879 0.227 0.6288 0.6592 -0.3169 +24117TIP3 OH226973 3.838 3.806 3.759 0.1538 -0.3878 0.4075 +24117TIP3 H126974 3.752 3.767 3.778 -0.8930 1.4812 -0.1950 +24117TIP3 H226975 3.818 3.895 3.732 2.2595 -0.1533 -0.5731 +24118TIP3 OH226976 4.888 11.170 22.445 -0.1823 0.2374 -0.4766 +24118TIP3 H126977 4.969 11.205 22.407 0.4563 -0.2088 0.4659 +24118TIP3 H226978 4.850 11.244 22.493 0.8736 -0.1761 1.0349 +24119TIP3 OH226979 8.844 7.199 0.524 -0.1800 0.6442 -0.0989 +24119TIP3 H126980 8.934 7.222 0.548 0.2466 -2.1854 1.5480 +24119TIP3 H226981 8.790 7.268 0.560 1.2784 2.2824 -0.9156 +24120TIP3 OH226982 3.481 8.956 3.723 0.5037 0.1391 0.0376 +24120TIP3 H126983 3.394 8.918 3.731 0.1969 0.0833 -2.6129 +24120TIP3 H226984 3.486 8.986 3.632 2.5892 1.8383 0.6312 +24121TIP3 OH226985 3.581 6.165 0.559 -0.2837 0.3994 -0.0788 +24121TIP3 H126986 3.544 6.078 0.571 -1.9482 1.2686 1.6911 +24121TIP3 H226987 3.659 6.166 0.615 -0.5429 0.1958 0.2880 +24122TIP3 OH226988 6.685 0.549 20.401 0.3723 -0.0537 0.1548 +24122TIP3 H126989 6.668 0.541 20.495 1.5961 -0.9244 0.3215 +24122TIP3 H226990 6.746 0.478 20.382 1.3110 1.0274 -1.0078 +24123TIP3 OH226991 7.964 4.056 2.158 -0.1421 -0.2245 0.0508 +24123TIP3 H126992 7.981 3.988 2.224 -0.1758 -1.1302 -0.8389 +24123TIP3 H226993 8.029 4.038 2.089 -0.5151 0.3065 -0.4453 +24124TIP3 OH226994 10.636 5.535 2.250 0.0466 0.9014 0.0484 +24124TIP3 H126995 10.640 5.547 2.155 0.0833 -0.1797 -0.1041 +24124TIP3 H226996 10.641 5.623 2.286 -1.9848 1.5183 -1.0045 +24125TIP3 OH226997 6.347 10.994 19.797 0.4876 -0.4505 0.1048 +24125TIP3 H126998 6.300 11.009 19.716 -0.5201 0.5015 0.8279 +24125TIP3 H226999 6.433 11.035 19.783 1.2177 -2.3118 -1.2692 +24126TIP3 OH227000 1.286 2.729 18.862 -0.1140 0.1469 -0.6126 +24126TIP3 H127001 1.279 2.714 18.768 -0.8776 0.8852 -0.6837 +24126TIP3 H227002 1.325 2.816 18.869 0.1985 -0.0200 -0.2368 +24127TIP3 OH227003 0.889 0.427 22.424 0.8454 0.0553 0.2116 +24127TIP3 H127004 0.861 0.349 22.471 0.8242 0.2401 0.5051 +24127TIP3 H227005 0.917 0.488 22.492 -1.2862 1.1689 0.1802 +24128TIP3 OH227006 6.917 1.923 21.225 0.4243 -0.2474 0.1147 +24128TIP3 H127007 6.898 1.957 21.138 1.0112 -0.8889 -0.2669 +24128TIP3 H227008 6.838 1.944 21.276 -0.7412 -1.5984 -1.0569 +24129TIP3 OH227009 9.758 0.204 1.349 -0.1627 0.0718 -0.5864 +24129TIP3 H127010 9.791 0.123 1.310 0.4604 -0.0328 0.1450 +24129TIP3 H227011 9.723 0.178 1.434 0.8199 0.6821 0.0279 +24130TIP3 OH227012 11.408 0.865 20.874 0.4045 -0.5392 -0.4523 +24130TIP3 H127013 11.321 0.830 20.853 0.2677 -0.5093 0.0679 +24130TIP3 H227014 11.460 0.847 20.795 0.5048 -2.4142 0.0008 +24131TIP3 OH227015 0.518 4.011 18.649 -1.0347 0.2190 0.0799 +24131TIP3 H127016 0.595 4.060 18.620 -0.6139 -0.4229 0.0755 +24131TIP3 H227017 0.532 3.998 18.743 -0.5373 -0.9172 -0.1338 +24132TIP3 OH227018 1.986 1.819 18.225 -0.2867 -0.1638 -0.1320 +24132TIP3 H127019 1.987 1.728 18.195 -0.3020 -0.0487 -0.4871 +24132TIP3 H227020 2.055 1.823 18.291 0.2513 -0.2472 -0.6771 +24133TIP3 OH227021 11.554 7.093 3.154 0.0151 0.2373 0.0639 +24133TIP3 H127022 11.509 7.151 3.215 -0.0781 1.5023 -1.1485 +24133TIP3 H227023 11.644 7.126 3.151 0.1330 -0.0905 -0.1454 +24134TIP3 OH227024 7.214 6.616 1.646 0.2859 0.1007 0.0085 +24134TIP3 H127025 7.121 6.637 1.649 0.5661 1.8354 -1.7695 +24134TIP3 H227026 7.248 6.643 1.731 -0.5116 1.1345 0.0101 +24135TIP3 OH227027 1.112 9.187 1.314 0.5617 -0.1097 0.1908 +24135TIP3 H127028 1.153 9.170 1.399 -0.3625 -0.7786 0.5206 +24135TIP3 H227029 1.018 9.183 1.332 0.3126 2.0385 -0.4184 +24136TIP3 OH227030 6.843 6.806 3.090 0.9025 -0.1153 -0.3654 +24136TIP3 H127031 6.782 6.833 3.159 0.0528 -0.7974 -0.8218 +24136TIP3 H227032 6.898 6.882 3.075 -0.8297 1.0768 -0.9819 +24137TIP3 OH227033 6.196 11.521 0.516 0.2952 0.3160 0.1723 +24137TIP3 H127034 6.281 11.565 0.509 0.6868 -0.3355 0.7218 +24137TIP3 H227035 6.134 11.583 0.478 0.5593 2.1703 2.5073 +24138TIP3 OH227036 11.327 8.552 20.207 -0.0178 0.4115 -0.4450 +24138TIP3 H127037 11.279 8.616 20.153 -1.8815 -0.5055 0.0425 +24138TIP3 H227038 11.413 8.592 20.220 0.1772 1.1093 -3.2393 +24139TIP3 OH227039 8.734 2.062 1.105 0.2333 -0.7274 -0.5014 +24139TIP3 H127040 8.641 2.069 1.126 0.5714 1.3340 0.5706 +24139TIP3 H227041 8.774 2.033 1.187 0.7688 0.6888 -0.2326 +24140TIP3 OH227042 9.282 2.237 21.859 0.0234 0.2512 0.1580 +24140TIP3 H127043 9.314 2.263 21.945 0.1444 0.8235 -0.0599 +24140TIP3 H227044 9.291 2.315 21.805 0.8987 -0.3911 -0.6499 +24141TIP3 OH227045 9.050 9.776 20.872 -0.0412 -0.0620 -0.0430 +24141TIP3 H127046 9.059 9.701 20.814 -1.8273 0.1720 -0.6850 +24141TIP3 H227047 8.985 9.832 20.829 -0.9410 0.4274 1.8417 +24142TIP3 OH227048 11.109 5.587 0.448 0.1197 0.9254 -0.5564 +24142TIP3 H127049 11.111 5.677 0.480 0.7032 1.0639 -0.9663 +24142TIP3 H227050 11.076 5.594 0.359 2.1996 0.9972 -1.3707 +24143TIP3 OH227051 10.088 5.864 2.081 -0.1019 -0.1979 0.0815 +24143TIP3 H127052 10.041 5.780 2.086 0.2328 -0.4466 -0.7299 +24143TIP3 H227053 10.173 5.841 2.045 0.4416 0.3329 1.0117 +24144TIP3 OH227054 7.137 7.545 1.344 0.1194 0.1744 0.5746 +24144TIP3 H127055 7.188 7.492 1.405 0.2302 0.8890 1.1203 +24144TIP3 H227056 7.068 7.487 1.312 0.2795 -0.3123 1.1043 +24145TIP3 OH227057 5.863 1.414 22.467 -0.2439 0.2426 -0.1090 +24145TIP3 H127058 5.939 1.466 22.492 0.4714 -1.3200 1.0831 +24145TIP3 H227059 5.817 1.396 22.549 -1.4311 0.4202 -0.7057 +24146TIP3 OH227060 10.130 7.939 20.665 0.4339 -0.4548 -0.2015 +24146TIP3 H127061 10.199 7.954 20.729 0.1116 -2.1608 0.6094 +24146TIP3 H227062 10.163 7.869 20.609 -0.3070 -0.7128 -0.3338 +24147TIP3 OH227063 8.577 7.755 4.634 -0.0567 0.5472 0.3202 +24147TIP3 H127064 8.598 7.668 4.600 0.7312 1.6936 -2.3919 +24147TIP3 H227065 8.662 7.797 4.649 -0.4244 1.1819 0.6766 +24148TIP3 OH227066 9.165 3.219 3.591 -0.2896 -0.0157 -0.4621 +24148TIP3 H127067 9.209 3.148 3.544 2.5123 0.4384 1.2496 +24148TIP3 H227068 9.170 3.294 3.533 -0.4489 -0.4333 -1.0203 +24149TIP3 OH227069 7.546 1.347 19.576 0.2292 0.5880 0.1885 +24149TIP3 H127070 7.521 1.355 19.668 0.8287 1.3940 0.2949 +24149TIP3 H227071 7.503 1.421 19.533 -0.7392 -0.2599 -0.3534 +24150TIP3 OH227072 5.516 3.664 0.666 -0.3246 0.2512 0.3477 +24150TIP3 H127073 5.427 3.632 0.651 0.3205 -1.7540 0.5449 +24150TIP3 H227074 5.523 3.742 0.612 -1.8177 -0.2440 -0.6047 +24151TIP3 OH227075 0.314 7.731 20.612 0.5146 -0.3816 0.2348 +24151TIP3 H127076 0.359 7.757 20.692 -0.5153 0.6719 0.4915 +24151TIP3 H227077 0.335 7.638 20.603 1.4462 -0.2874 1.1884 +24152TIP3 OH227078 2.256 2.653 0.504 -0.3874 -0.4353 0.5378 +24152TIP3 H127079 2.298 2.605 0.576 1.7656 -1.4698 -1.2795 +24152TIP3 H227080 2.180 2.600 0.480 -0.0502 -1.0600 0.8397 +24153TIP3 OH227081 4.070 4.664 1.947 -0.1708 -0.4826 0.1281 +24153TIP3 H127082 4.066 4.618 2.031 0.7610 -1.5357 -0.3779 +24153TIP3 H227083 4.158 4.702 1.944 -1.1199 1.9944 0.8157 +24154TIP3 OH227084 5.047 2.596 20.845 0.1552 -0.4997 -0.0445 +24154TIP3 H127085 4.997 2.644 20.912 -2.9997 -2.1193 -1.0712 +24154TIP3 H227086 5.004 2.618 20.762 1.5629 -1.5100 -1.0864 +24155TIP3 OH227087 4.482 11.482 21.250 -0.0494 -0.2385 0.0735 +24155TIP3 H127088 4.409 11.479 21.188 0.5750 -1.4925 -0.6479 +24155TIP3 H227089 4.558 11.455 21.199 1.2091 2.2918 0.4911 +24156TIP3 OH227090 5.795 6.020 1.178 -0.3224 0.2631 -0.4276 +24156TIP3 H127091 5.792 6.111 1.208 -1.8009 -0.0276 0.3546 +24156TIP3 H227092 5.883 6.011 1.140 0.1759 1.7551 0.2840 +24157TIP3 OH227093 7.210 9.661 3.742 -0.1130 -0.2265 0.2728 +24157TIP3 H127094 7.299 9.688 3.767 -0.5837 0.6164 1.1212 +24157TIP3 H227095 7.166 9.743 3.718 -0.0358 -0.8731 -2.3007 +24158TIP3 OH227096 5.918 7.030 21.187 0.0647 -0.1795 0.6373 +24158TIP3 H127097 5.895 7.105 21.242 -1.4000 1.0183 -1.4470 +24158TIP3 H227098 5.953 7.069 21.106 -0.5737 -1.7173 -0.4400 +24159TIP3 OH227099 10.240 8.841 19.508 0.1595 0.7144 0.1680 +24159TIP3 H127100 10.294 8.900 19.455 -0.9366 1.5330 -0.0760 +24159TIP3 H227101 10.191 8.899 19.566 -0.6506 0.0191 0.1933 +24160TIP3 OH227102 9.346 2.483 1.596 0.7148 0.1596 0.2030 +24160TIP3 H127103 9.377 2.394 1.610 -0.2026 -0.5172 -1.7281 +24160TIP3 H227104 9.424 2.530 1.565 1.0340 -0.1492 0.5213 +24161TIP3 OH227105 5.287 5.426 0.860 0.9207 0.0644 0.2994 +24161TIP3 H127106 5.200 5.417 0.899 0.4756 0.0708 -0.6672 +24161TIP3 H227107 5.272 5.477 0.780 1.9423 0.8063 0.5616 +24162TIP3 OH227108 9.645 6.353 0.397 0.0711 -0.7959 0.4596 +24162TIP3 H127109 9.659 6.444 0.421 1.4525 -0.3315 -1.8123 +24162TIP3 H227110 9.571 6.325 0.451 -3.8547 3.1308 -2.1051 +24163TIP3 OH227111 7.857 4.930 3.383 -0.7447 0.1846 -0.0910 +24163TIP3 H127112 7.921 4.913 3.451 -0.0989 1.5665 -0.3037 +24163TIP3 H227113 7.890 4.884 3.306 -0.9543 -0.5581 0.2546 +24164TIP3 OH227114 5.498 7.457 19.816 -0.5800 0.0417 0.0991 +24164TIP3 H127115 5.547 7.396 19.761 -0.3993 0.4306 -0.1819 +24164TIP3 H227116 5.406 7.442 19.794 -0.4925 0.4472 -0.5903 +24165TIP3 OH227117 6.366 11.343 19.797 -0.4173 -0.0808 -0.0600 +24165TIP3 H127118 6.422 11.268 19.779 -0.6843 -0.6664 1.3850 +24165TIP3 H227119 6.339 11.375 19.711 -0.4197 -1.7258 -0.6946 +24166TIP3 OH227120 1.149 4.499 2.597 -0.1141 -0.6550 -0.5957 +24166TIP3 H127121 1.174 4.424 2.651 -1.5662 -0.5121 0.3164 +24166TIP3 H227122 1.210 4.568 2.622 -1.2409 -0.3451 1.5098 +24167TIP3 OH227123 5.598 3.366 19.965 -0.0695 0.0107 -0.8971 +24167TIP3 H127124 5.651 3.359 20.044 0.2698 0.2714 -1.0975 +24167TIP3 H227125 5.644 3.429 19.910 -1.2992 1.3040 -0.5112 +24168TIP3 OH227126 6.559 8.141 20.737 0.0155 0.2372 -0.0142 +24168TIP3 H127127 6.469 8.174 20.733 -0.6588 -1.5703 -1.3846 +24168TIP3 H227128 6.582 8.142 20.830 -0.4048 3.1913 0.1439 +24169TIP3 OH227129 0.953 11.098 18.418 0.2378 0.4690 0.1022 +24169TIP3 H127130 0.923 11.156 18.348 1.5789 1.4997 0.3301 +24169TIP3 H227131 0.968 11.157 18.492 -0.5802 -0.5170 1.0804 +24170TIP3 OH227132 0.157 7.860 18.993 -0.7673 0.4571 0.3965 +24170TIP3 H127133 0.162 7.942 19.041 1.8733 -0.3114 1.6385 +24170TIP3 H227134 0.178 7.883 18.902 -0.6499 1.2259 0.6162 +24171TIP3 OH227135 11.208 1.294 19.554 -0.1169 -0.7973 0.3153 +24171TIP3 H127136 11.213 1.232 19.627 -1.6884 -1.5659 -0.1869 +24171TIP3 H227137 11.175 1.375 19.594 -1.6285 -1.4101 0.4039 +24172TIP3 OH227138 6.952 10.026 21.176 -0.0731 -0.4409 -0.1264 +24172TIP3 H127139 6.982 9.999 21.089 -1.7184 -0.4064 -0.7423 +24172TIP3 H227140 6.904 10.107 21.161 1.7934 0.9918 1.2111 +24173TIP3 OH227141 2.803 4.837 21.674 0.2214 -0.5474 0.3593 +24173TIP3 H127142 2.792 4.786 21.755 1.5303 0.9018 1.5341 +24173TIP3 H227143 2.715 4.865 21.652 -0.2007 -1.1857 1.1367 +24174TIP3 OH227144 6.759 6.777 0.284 -0.3751 0.3311 0.1097 +24174TIP3 H127145 6.692 6.813 0.342 0.0340 -1.6372 1.9210 +24174TIP3 H227146 6.712 6.715 0.228 -0.4360 0.6957 -0.2455 +24175TIP3 OH227147 9.230 6.204 1.759 0.1938 0.0352 -0.1422 +24175TIP3 H127148 9.311 6.190 1.710 -0.0175 -1.5454 -0.0934 +24175TIP3 H227149 9.161 6.198 1.693 0.0373 -0.0473 0.0286 +24176TIP3 OH227150 8.530 8.744 19.348 -0.0874 0.0208 -0.3718 +24176TIP3 H127151 8.521 8.769 19.256 0.8035 0.2856 -0.3875 +24176TIP3 H227152 8.585 8.812 19.387 0.6561 -0.7994 0.0496 +24177TIP3 OH227153 1.452 2.454 0.505 -0.2530 0.0746 -0.1484 +24177TIP3 H127154 1.366 2.460 0.546 -0.2648 -1.3688 0.0969 +24177TIP3 H227155 1.443 2.384 0.440 1.1417 -1.2944 1.0421 +24178TIP3 OH227156 5.487 4.332 2.418 0.0987 -0.6007 -0.0794 +24178TIP3 H127157 5.497 4.241 2.446 -0.3391 -0.1895 1.5462 +24178TIP3 H227158 5.464 4.379 2.499 -0.6258 0.7909 -1.0597 +24179TIP3 OH227159 0.450 3.297 3.163 -0.1908 0.0981 0.2056 +24179TIP3 H127160 0.511 3.245 3.109 -1.1382 -0.0927 -0.7089 +24179TIP3 H227161 0.376 3.238 3.178 -0.8547 0.8603 -0.0362 +24180TIP3 OH227162 7.411 3.720 21.777 0.2202 0.0531 -1.3420 +24180TIP3 H127163 7.486 3.766 21.815 -0.8559 -0.8489 2.2212 +24180TIP3 H227164 7.336 3.774 21.802 -0.5172 -0.0446 -3.2314 +24181TIP3 OH227165 5.641 2.212 2.754 -0.2406 0.4766 -0.1255 +24181TIP3 H127166 5.585 2.280 2.792 -0.4835 1.0420 -1.4200 +24181TIP3 H227167 5.589 2.131 2.762 -0.6179 0.7281 0.0088 +24182TIP3 OH227168 11.061 5.142 1.598 -0.4081 -0.3354 0.3715 +24182TIP3 H127169 10.971 5.136 1.566 -0.1342 2.1609 -1.1706 +24182TIP3 H227170 11.067 5.230 1.634 1.4774 -0.3787 0.2495 +24183TIP3 OH227171 5.633 4.177 18.533 -0.2267 -0.4753 0.0331 +24183TIP3 H127172 5.655 4.099 18.583 1.1211 -0.0584 0.1365 +24183TIP3 H227173 5.575 4.146 18.463 -1.8910 -1.1106 1.6235 +24184TIP3 OH227174 7.629 4.184 19.727 -0.6789 0.2004 -0.3562 +24184TIP3 H127175 7.716 4.158 19.759 -0.3866 -1.7511 -2.4134 +24184TIP3 H227176 7.570 4.118 19.763 -0.9706 0.3391 -0.5764 +24185TIP3 OH227177 10.813 0.902 21.712 0.1161 0.0081 -0.0102 +24185TIP3 H127178 10.875 0.853 21.658 -0.3671 0.5125 -1.0447 +24185TIP3 H227179 10.841 0.885 21.802 1.6346 0.0600 -0.4423 +24186TIP3 OH227180 5.583 11.455 3.667 -0.4170 0.0588 0.0894 +24186TIP3 H127181 5.571 11.393 3.739 3.1242 -0.5803 0.2896 +24186TIP3 H227182 5.500 11.503 3.663 -1.5496 -1.3971 3.1030 +24187TIP3 OH227183 0.378 10.264 1.864 0.1595 0.1252 0.5689 +24187TIP3 H127184 0.398 10.171 1.867 -2.0076 -0.4265 3.9370 +24187TIP3 H227185 0.294 10.269 1.818 0.7599 0.5747 -0.5043 +24188TIP3 OH227186 0.677 10.193 20.144 0.4767 0.3532 -0.1700 +24188TIP3 H127187 0.736 10.252 20.097 -1.3589 0.2075 -2.8579 +24188TIP3 H227188 0.664 10.119 20.084 -0.2688 -0.9503 1.5289 +24189TIP3 OH227189 3.454 2.689 0.499 0.0362 -0.2128 0.4099 +24189TIP3 H127190 3.387 2.648 0.445 1.0904 -0.1226 -1.0455 +24189TIP3 H227191 3.442 2.652 0.586 -0.2483 -2.1660 -0.4191 +24190TIP3 OH227192 8.516 9.700 0.868 -0.3401 -0.1930 -0.2736 +24190TIP3 H127193 8.535 9.652 0.950 3.6554 -1.6898 -1.7963 +24190TIP3 H227194 8.472 9.636 0.813 -2.3851 0.5942 0.3743 +24191TIP3 OH227195 3.270 7.698 2.456 0.0438 0.2363 -0.8369 +24191TIP3 H127196 3.320 7.666 2.531 0.9097 0.1839 -1.4344 +24191TIP3 H227197 3.261 7.623 2.398 -0.6812 0.2609 -0.7710 +24192TIP3 OH227198 10.428 7.144 21.286 0.4954 1.0484 0.3258 +24192TIP3 H127199 10.486 7.185 21.221 1.2974 0.6081 0.7411 +24192TIP3 H227200 10.340 7.171 21.260 0.9303 2.2478 0.0325 +24193TIP3 OH227201 5.463 10.950 1.662 -0.5633 -0.5451 0.2201 +24193TIP3 H127202 5.392 10.894 1.694 -0.1558 -1.0668 0.2272 +24193TIP3 H227203 5.418 11.021 1.616 -1.1342 -0.2562 1.1763 +24194TIP3 OH227204 1.185 8.459 19.858 -0.4154 0.3274 -1.0400 +24194TIP3 H127205 1.100 8.416 19.851 -0.6218 0.5987 -0.2718 +24194TIP3 H227206 1.225 8.447 19.772 -0.3090 -1.7128 -0.7443 +24195TIP3 OH227207 7.239 9.707 20.020 0.1309 -0.0518 -0.4108 +24195TIP3 H127208 7.185 9.675 20.092 0.4699 -0.0871 -0.1742 +24195TIP3 H227209 7.314 9.648 20.018 -0.5665 -0.9479 -1.7022 +24196TIP3 OH227210 6.998 11.497 1.341 -0.5496 -0.4520 0.0033 +24196TIP3 H127211 7.092 11.510 1.351 -0.6483 0.7975 -0.6198 +24196TIP3 H227212 6.969 11.464 1.427 0.1953 0.7289 0.7351 +24197TIP3 OH227213 2.227 10.381 18.802 0.4935 0.6438 -0.1369 +24197TIP3 H127214 2.191 10.305 18.757 -1.4895 1.2888 0.2588 +24197TIP3 H227215 2.308 10.401 18.755 0.8534 -1.4352 -0.5031 +24198TIP3 OH227216 2.359 4.761 0.903 0.3869 0.2185 -0.0908 +24198TIP3 H127217 2.349 4.673 0.867 1.6786 0.2196 -0.5300 +24198TIP3 H227218 2.349 4.819 0.827 -1.6303 0.5494 0.3909 +24199TIP3 OH227219 2.818 1.130 0.750 -0.2965 -0.3789 0.3822 +24199TIP3 H127220 2.799 1.119 0.843 0.3817 0.3663 0.6158 +24199TIP3 H227221 2.744 1.181 0.717 -0.9019 -1.2437 0.3433 +24200TIP3 OH227222 8.020 4.440 19.778 -0.1597 0.3920 -0.3746 +24200TIP3 H127223 8.046 4.426 19.687 0.2115 -0.1014 -0.1972 +24200TIP3 H227224 7.925 4.450 19.774 -0.1548 0.2966 -0.8047 +24201TIP3 OH227225 7.852 0.450 21.664 -0.2237 -0.1193 -0.0215 +24201TIP3 H127226 7.933 0.422 21.622 0.7555 -0.7916 2.1692 +24201TIP3 H227227 7.802 0.369 21.676 -0.8044 0.1614 -0.4978 +24202TIP3 OH227228 0.504 10.661 0.856 0.2412 -0.4001 0.0080 +24202TIP3 H127229 0.589 10.660 0.900 0.9698 -0.9797 -1.3511 +24202TIP3 H227230 0.505 10.583 0.800 -1.7866 -1.2598 1.0257 +24203TIP3 OH227231 4.564 9.390 2.410 -0.8221 0.4673 0.4049 +24203TIP3 H127232 4.539 9.302 2.379 -0.7179 0.3713 0.5976 +24203TIP3 H227233 4.641 9.412 2.358 1.2947 -0.9825 2.7030 +24204TIP3 OH227234 0.108 1.804 1.549 0.4872 0.6471 -0.1206 +24204TIP3 H127235 0.054 1.740 1.502 0.3328 0.9596 -0.3719 +24204TIP3 H227236 0.189 1.810 1.498 0.8644 -0.0025 0.3902 +24205TIP3 OH227237 3.175 0.562 1.866 -0.5823 0.1721 0.1029 +24205TIP3 H127238 3.144 0.513 1.942 0.1977 -0.1221 0.2384 +24205TIP3 H227239 3.244 0.619 1.901 0.2793 -0.4738 -0.4892 +24206TIP3 OH227240 3.038 2.412 20.408 -0.5362 0.5678 -0.7283 +24206TIP3 H127241 2.989 2.481 20.364 -1.7042 0.3492 0.1776 +24206TIP3 H227242 3.058 2.349 20.339 0.2689 1.6385 -1.5049 +24207TIP3 OH227243 0.856 2.987 18.187 0.5599 0.3977 0.3857 +24207TIP3 H127244 0.886 2.897 18.194 0.3008 0.1777 -1.1120 +24207TIP3 H227245 0.928 3.039 18.226 -0.5826 -0.5387 4.1793 +24208TIP3 OH227246 8.260 6.635 3.078 0.0756 0.1428 0.4271 +24208TIP3 H127247 8.234 6.674 3.162 -0.8293 -1.1699 0.7964 +24208TIP3 H227248 8.206 6.680 3.013 1.8559 2.2566 0.2793 +24209TIP3 OH227249 6.561 6.220 0.405 0.0644 0.1910 -0.2086 +24209TIP3 H127250 6.586 6.138 0.364 1.1805 0.8474 -0.8961 +24209TIP3 H227251 6.615 6.225 0.484 -1.4481 -0.6560 0.9215 +24210TIP3 OH227252 2.243 11.547 22.376 0.5896 -0.0260 -0.3769 +24210TIP3 H127253 2.150 11.525 22.366 0.4006 0.7738 -0.4103 +24210TIP3 H227254 2.268 11.585 22.292 1.0007 -0.4023 -0.4273 +24211TIP3 OH227255 6.166 0.812 3.039 -0.0547 -0.1755 0.1700 +24211TIP3 H127256 6.176 0.900 3.075 -1.7411 -0.7518 2.3116 +24211TIP3 H227257 6.215 0.813 2.957 -1.1903 3.1720 -0.6245 +24212TIP3 OH227258 3.057 11.028 19.161 -0.0050 -0.1483 0.2746 +24212TIP3 H127259 3.022 11.012 19.249 1.5954 -0.3963 0.8892 +24212TIP3 H227260 3.146 11.059 19.175 0.6662 -1.2354 -1.2951 +24213TIP3 OH227261 11.389 11.477 2.967 0.3334 0.3653 -0.1950 +24213TIP3 H127262 11.327 11.425 2.916 1.1408 -0.9311 0.0806 +24213TIP3 H227263 11.369 11.455 3.058 2.1293 -1.2868 -0.1300 +24214TIP3 OH227264 2.944 6.499 19.419 0.0640 -0.5413 -0.2631 +24214TIP3 H127265 2.876 6.563 19.439 -2.3178 -3.1767 0.7947 +24214TIP3 H227266 3.025 6.549 19.418 -1.8301 2.8318 -1.7931 +24215TIP3 OH227267 3.082 3.448 20.536 0.2805 0.7457 -0.3738 +24215TIP3 H127268 3.136 3.394 20.478 -2.0347 -2.9488 0.5786 +24215TIP3 H227269 2.998 3.454 20.492 0.5492 4.1806 -0.6276 +24216TIP3 OH227270 4.862 1.599 20.042 0.0950 0.5369 -0.1697 +24216TIP3 H127271 4.903 1.660 19.981 -0.8285 -0.6818 -2.1429 +24216TIP3 H227272 4.778 1.639 20.064 -0.1900 0.3535 -0.8811 +24217TIP3 OH227273 1.916 0.089 19.767 0.2977 0.7562 0.0477 +24217TIP3 H127274 1.891 0.022 19.830 1.2365 -0.3276 -0.6933 +24217TIP3 H227275 1.936 0.166 19.820 0.9046 -0.0846 1.0621 +24218TIP3 OH227276 6.017 0.501 3.046 -0.5951 0.1056 0.5255 +24218TIP3 H127277 6.059 0.555 3.112 -0.3747 -0.6862 1.0544 +24218TIP3 H227278 6.076 0.504 2.971 0.7738 -1.4904 1.4718 +24219TIP3 OH227279 5.721 11.121 20.665 0.0352 -0.4671 0.1932 +24219TIP3 H127280 5.647 11.170 20.701 -0.1177 -0.4688 -0.1090 +24219TIP3 H227281 5.710 11.128 20.570 0.5636 -0.2512 0.1407 +24220TIP3 OH227282 2.138 1.101 21.828 -0.1325 0.2133 -0.0008 +24220TIP3 H127283 2.206 1.044 21.793 1.1903 1.2726 0.7795 +24220TIP3 H227284 2.117 1.160 21.755 0.9896 0.9440 0.2404 +24221TIP3 OH227285 7.854 0.709 21.984 0.2336 0.0608 0.2826 +24221TIP3 H127286 7.855 0.620 22.019 0.7039 -0.4083 -0.8585 +24221TIP3 H227287 7.794 0.704 21.909 0.0984 0.7665 0.3370 +24222TIP3 OH227288 8.024 5.671 3.437 -0.1786 0.5575 -0.6061 +24222TIP3 H127289 7.949 5.709 3.391 0.1422 2.3925 0.2983 +24222TIP3 H227290 8.006 5.684 3.530 0.5806 -0.3362 -0.3108 +24223TIP3 OH227291 5.652 1.766 19.944 0.1112 -0.0767 -0.0626 +24223TIP3 H127292 5.659 1.688 19.999 1.8569 -0.1491 -0.3397 +24223TIP3 H227293 5.714 1.751 19.873 1.1660 1.9351 0.3587 +24224TIP3 OH227294 9.431 8.642 22.225 0.4620 -0.3012 -0.1757 +24224TIP3 H127295 9.478 8.703 22.281 0.9178 -0.2259 -0.6347 +24224TIP3 H227296 9.339 8.656 22.246 0.5523 0.6609 -0.3965 +24225TIP3 OH227297 2.103 8.737 2.304 -0.2041 0.6409 -0.1414 +24225TIP3 H127298 2.129 8.825 2.332 -0.3334 0.4761 0.5033 +24225TIP3 H227299 2.010 8.745 2.285 0.0145 0.9145 -1.2028 +24226TIP3 OH227300 0.431 5.248 22.257 -0.3530 0.0208 -0.7149 +24226TIP3 H127301 0.351 5.257 22.310 1.4501 0.7959 2.0906 +24226TIP3 H227302 0.458 5.157 22.271 1.1930 0.7451 1.4987 +24227TIP3 OH227303 4.388 1.306 21.705 -0.0417 0.5204 -0.2844 +24227TIP3 H127304 4.379 1.336 21.614 -1.0390 0.0688 -0.3474 +24227TIP3 H227305 4.300 1.280 21.730 0.3522 0.0028 0.6000 +24228TIP3 OH227306 9.385 7.717 18.790 0.0443 0.3961 0.6660 +24228TIP3 H127307 9.392 7.782 18.860 0.8334 -0.5215 1.4822 +24228TIP3 H227308 9.297 7.682 18.798 -1.0100 2.5168 -0.8799 +24229TIP3 OH227309 1.419 10.713 1.913 0.0896 -0.2580 -0.0909 +24229TIP3 H127310 1.483 10.733 1.981 -1.8293 -2.6417 2.6442 +24229TIP3 H227311 1.393 10.799 1.879 0.6532 1.1028 2.6542 +24230TIP3 OH227312 6.466 5.394 2.405 -0.1805 -0.1923 0.0511 +24230TIP3 H127313 6.448 5.450 2.330 -0.9859 0.9817 1.0848 +24230TIP3 H227314 6.555 5.415 2.430 0.6856 -1.7309 -1.4758 +24231TIP3 OH227315 3.219 0.052 20.235 -0.0334 -0.5184 -0.1254 +24231TIP3 H127316 3.162 0.115 20.192 -0.2178 0.7310 1.7949 +24231TIP3 H227317 3.169 -0.030 20.236 -0.9474 0.0291 -0.2719 +24232TIP3 OH227318 2.258 1.292 20.845 -0.1477 -0.2341 -0.2050 +24232TIP3 H127319 2.182 1.238 20.826 -0.5701 0.0733 0.5703 +24232TIP3 H227320 2.310 1.290 20.764 -1.5115 0.4549 -1.1355 +24233TIP3 OH227321 6.953 1.483 0.604 0.4250 0.5898 -0.0398 +24233TIP3 H127322 6.863 1.514 0.600 0.6621 1.2896 0.0209 +24233TIP3 H227323 7.006 1.559 0.583 0.9600 -0.1377 -1.4571 +24234TIP3 OH227324 0.575 10.927 1.067 -0.0741 -0.4631 0.2608 +24234TIP3 H127325 0.606 10.983 0.995 -0.7943 -0.0030 0.2950 +24234TIP3 H227326 0.635 10.946 1.139 0.5121 -0.7521 -0.1440 +24235TIP3 OH227327 2.536 8.942 19.622 0.4716 0.1113 -0.1048 +24235TIP3 H127328 2.503 9.004 19.687 0.9747 0.8054 -0.4970 +24235TIP3 H227329 2.463 8.882 19.607 0.0237 0.5209 0.3880 +24236TIP3 OH227330 7.394 1.178 0.452 -0.2369 0.1060 0.5125 +24236TIP3 H127331 7.319 1.162 0.395 0.3155 -2.3138 0.3595 +24236TIP3 H227332 7.456 1.226 0.396 -1.6650 2.3727 0.7176 +24237TIP3 OH227333 4.986 10.556 0.410 -0.0640 -0.5084 0.0961 +24237TIP3 H127334 4.975 10.550 0.505 -0.1745 2.7682 0.4190 +24237TIP3 H227335 4.901 10.533 0.374 0.2522 -2.7534 0.6683 +24238TIP3 OH227336 10.797 9.011 1.809 0.1299 -0.1034 0.0775 +24238TIP3 H127337 10.787 9.101 1.840 0.3703 0.2393 -0.8132 +24238TIP3 H227338 10.891 8.994 1.816 -0.0161 -0.5625 0.9846 +24239TIP3 OH227339 8.123 4.174 19.822 0.1694 0.0108 -0.1768 +24239TIP3 H127340 8.186 4.240 19.850 1.1306 -0.5419 -0.9449 +24239TIP3 H227341 8.059 4.222 19.770 1.7765 0.1534 -2.1360 +24240TIP3 OH227342 10.334 7.487 3.417 0.3610 0.1108 -0.0551 +24240TIP3 H127343 10.286 7.563 3.452 -0.9383 -0.8243 0.2802 +24240TIP3 H227344 10.355 7.512 3.326 -0.1557 0.8223 0.0099 +24241TIP3 OH227345 0.891 4.234 21.863 -0.4063 0.4480 -0.4151 +24241TIP3 H127346 0.851 4.321 21.855 1.3344 1.2972 -0.2071 +24241TIP3 H227347 0.852 4.184 21.791 -0.1913 1.9126 -1.5976 +24242TIP3 OH227348 9.359 7.335 20.714 -0.1035 -0.3233 0.0926 +24242TIP3 H127349 9.339 7.428 20.701 -0.0838 -0.6441 -3.2581 +24242TIP3 H227350 9.445 7.324 20.674 -1.4225 -2.2474 -2.5374 +24243TIP3 OH227351 7.483 6.673 1.605 0.2644 -0.0579 0.0178 +24243TIP3 H127352 7.448 6.694 1.519 1.1451 2.2448 0.1637 +24243TIP3 H227353 7.422 6.607 1.641 -1.2984 0.5062 -1.4914 +24244TIP3 OH227354 8.905 0.107 0.616 0.0894 -0.1153 -0.1010 +24244TIP3 H127355 8.835 0.058 0.660 -0.3049 -0.7681 -1.4020 +24244TIP3 H227356 8.971 0.041 0.595 0.3064 0.1928 -0.4009 +24245TIP3 OH227357 0.182 10.466 0.624 -0.2915 -0.5548 -0.4384 +24245TIP3 H127358 0.139 10.546 0.654 -0.5738 -0.5817 -0.7694 +24245TIP3 H227359 0.194 10.414 0.703 0.2436 -0.0269 -0.1582 +24246TIP3 OH227360 0.616 5.619 21.228 0.4172 -0.0349 0.4411 +24246TIP3 H127361 0.598 5.615 21.322 0.3161 -2.8258 0.3759 +24246TIP3 H227362 0.541 5.576 21.187 1.7036 -1.3133 -0.6817 +24247TIP3 OH227363 8.914 0.301 20.557 -0.5818 0.2450 -0.0742 +24247TIP3 H127364 8.987 0.246 20.530 0.1333 0.2159 1.7777 +24247TIP3 H227365 8.899 0.279 20.649 -1.6728 1.6203 0.1222 +24248TIP3 OH227366 4.331 5.668 21.479 -0.2265 0.2901 0.0357 +24248TIP3 H127367 4.399 5.735 21.483 0.3224 -0.2129 -0.6857 +24248TIP3 H227368 4.303 5.668 21.387 0.3043 -0.9817 -0.1343 +24249TIP3 OH227369 1.145 9.483 2.962 0.1789 0.5966 0.0318 +24249TIP3 H127370 1.171 9.564 2.919 -1.4317 1.0435 -0.1462 +24249TIP3 H227371 1.228 9.441 2.987 1.0241 2.4924 0.5266 +24250TIP3 OH227372 10.836 1.725 3.652 0.1828 -0.1589 -0.1455 +24250TIP3 H127373 10.911 1.735 3.593 -0.1330 -1.0685 -0.7181 +24250TIP3 H227374 10.845 1.798 3.714 2.1000 -0.8174 0.4153 +24251TIP3 OH227375 6.366 9.503 21.857 -0.9299 -0.0052 0.2973 +24251TIP3 H127376 6.432 9.556 21.901 -1.2921 2.0175 -1.4585 +24251TIP3 H227377 6.282 9.539 21.887 -1.3110 -1.8333 1.6558 +24252TIP3 OH227378 0.846 3.546 19.483 -0.9036 0.5659 -0.0195 +24252TIP3 H127379 0.873 3.512 19.568 -1.0381 2.5087 0.8459 +24252TIP3 H227380 0.916 3.606 19.458 -1.5027 1.0141 -0.6546 +24253TIP3 OH227381 1.779 7.754 22.075 0.1717 -0.1579 -0.5842 +24253TIP3 H127382 1.734 7.683 22.122 0.5340 0.1174 0.1835 +24253TIP3 H227383 1.793 7.821 22.141 0.0533 0.5356 -1.2562 +24254TIP3 OH227384 1.767 6.242 1.334 0.0194 0.4099 0.0773 +24254TIP3 H127385 1.795 6.261 1.424 0.1548 0.0330 0.1193 +24254TIP3 H227386 1.685 6.289 1.324 0.6316 1.4761 -0.0214 +24255TIP3 OH227387 7.484 10.384 19.574 0.1942 -0.4986 0.7928 +24255TIP3 H127388 7.477 10.357 19.483 0.1931 -1.8121 1.1659 +24255TIP3 H227389 7.469 10.479 19.572 -0.2639 -0.5779 -0.5052 +24256TIP3 OH227390 2.826 2.231 0.823 0.0889 -0.5737 0.1077 +24256TIP3 H127391 2.735 2.236 0.791 -0.2133 -0.9009 0.8941 +24256TIP3 H227392 2.821 2.173 0.899 0.8886 -0.2578 0.4055 +24257TIP3 OH227393 3.119 8.312 2.517 0.4605 0.1857 -0.6508 +24257TIP3 H127394 3.202 8.293 2.562 0.8375 0.9595 -0.9909 +24257TIP3 H227395 3.140 8.298 2.424 -0.7839 -3.1822 -0.5742 +24258TIP3 OH227396 6.452 6.340 3.779 0.4657 0.6568 0.0441 +24258TIP3 H127397 6.373 6.387 3.754 1.3784 1.8199 -0.7290 +24258TIP3 H227398 6.425 6.248 3.780 -1.2730 1.1177 1.3172 +24259TIP3 OH227399 4.698 10.475 2.992 0.1825 -0.3039 -0.0552 +24259TIP3 H127400 4.727 10.539 3.057 -1.0724 0.3573 -0.1113 +24259TIP3 H227401 4.664 10.402 3.044 -1.5664 0.5608 0.1035 +24260TIP3 OH227402 3.310 11.145 0.660 -0.1607 0.0862 -0.7981 +24260TIP3 H127403 3.392 11.131 0.612 0.6203 -0.7658 0.7068 +24260TIP3 H227404 3.268 11.059 0.660 -0.0729 0.0280 0.1209 +24261TIP3 OH227405 3.548 4.334 0.173 0.1873 -0.0880 0.1670 +24261TIP3 H127406 3.525 4.300 0.087 0.2945 -0.6601 0.3595 +24261TIP3 H227407 3.494 4.412 0.184 0.3591 0.1320 -0.5205 +24262TIP3 OH227408 8.987 4.432 3.607 0.0569 0.0942 -0.1628 +24262TIP3 H127409 9.069 4.456 3.564 0.7469 0.3791 1.2765 +24262TIP3 H227410 8.947 4.515 3.631 -0.4273 -0.0609 -0.4168 +24263TIP3 OH227411 4.835 3.481 3.971 -0.6243 -0.2647 -0.1627 +24263TIP3 H127412 4.863 3.389 3.973 -0.0979 -0.1450 -1.2749 +24263TIP3 H227413 4.742 3.477 3.949 0.0291 -0.4887 -3.3429 +24264TIP3 OH227414 11.326 0.656 3.222 0.8484 0.3633 -0.0718 +24264TIP3 H127415 11.230 0.659 3.230 0.7825 0.3284 -0.8091 +24264TIP3 H227416 11.349 0.741 3.184 1.0858 0.2820 -0.1062 +24265TIP3 OH227417 1.652 9.121 21.344 0.4518 -0.0427 -0.2831 +24265TIP3 H127418 1.582 9.168 21.388 -0.0947 -1.1433 0.0672 +24265TIP3 H227419 1.613 9.037 21.320 1.3334 -0.2474 -1.0616 +24266TIP3 OH227420 4.191 0.498 0.022 0.4770 -0.1135 -0.2637 +24266TIP3 H127421 4.201 0.487 0.117 0.0376 2.4203 0.1581 +24266TIP3 H227422 4.110 0.548 0.012 1.8448 2.0018 -1.7103 +24267TIP3 OH227423 5.054 1.508 2.652 0.2538 0.5068 -1.1041 +24267TIP3 H127424 5.027 1.431 2.701 -0.2124 -0.2018 -2.4194 +24267TIP3 H227425 5.008 1.581 2.694 -0.9005 -0.2104 -1.0835 +24268TIP3 OH227426 10.464 1.702 0.984 -0.0786 0.1311 0.1803 +24268TIP3 H127427 10.512 1.784 0.975 -2.4422 1.6955 0.9548 +24268TIP3 H227428 10.374 1.723 0.957 -0.7469 -2.2304 0.3247 +24269TIP3 OH227429 11.508 0.440 4.078 0.0144 -0.4861 0.2111 +24269TIP3 H127430 11.455 0.398 4.010 0.4791 -0.6206 -0.0748 +24269TIP3 H227431 11.508 0.378 4.150 1.4203 -1.4079 -0.5334 +24270TIP3 OH227432 9.999 5.416 2.484 0.3573 -0.5472 -0.3128 +24270TIP3 H127433 10.056 5.492 2.482 -1.3412 0.7686 -0.6349 +24270TIP3 H227434 10.058 5.341 2.474 2.0388 0.7244 -0.1921 +24271TIP3 OH227435 5.764 5.836 0.663 -0.4277 0.3214 -0.2243 +24271TIP3 H127436 5.830 5.813 0.729 -0.6878 -1.1509 -0.4489 +24271TIP3 H227437 5.778 5.773 0.592 -2.4239 -0.3863 -0.0377 +24272TIP3 OH227438 9.545 1.523 2.154 -0.3126 0.3050 0.0088 +24272TIP3 H127439 9.508 1.600 2.110 -1.4507 -0.1748 0.0831 +24272TIP3 H227440 9.637 1.521 2.126 0.3787 2.9491 1.7729 +24273TIP3 OH227441 0.694 10.083 3.813 0.5857 0.1485 -0.0284 +24273TIP3 H127442 0.602 10.109 3.820 0.4623 -0.5941 1.4946 +24273TIP3 H227443 0.743 10.158 3.848 0.5227 0.2852 -0.2337 +24274TIP3 OH227444 2.694 6.337 1.860 -0.0581 -0.0020 -0.0643 +24274TIP3 H127445 2.609 6.378 1.871 0.2878 0.4691 1.0036 +24274TIP3 H227446 2.677 6.243 1.870 -0.1106 0.2281 2.8238 +24275TIP3 OH227447 6.653 2.339 0.264 -0.3703 0.4474 0.5086 +24275TIP3 H127448 6.709 2.369 0.336 -0.6273 -0.4617 1.1105 +24275TIP3 H227449 6.564 2.363 0.293 -0.3192 2.0004 -0.4981 +24276TIP3 OH227450 9.905 11.039 3.163 0.3092 0.2540 0.5272 +24276TIP3 H127451 9.858 11.064 3.082 -0.3705 1.5116 1.2743 +24276TIP3 H227452 9.843 10.984 3.210 0.9370 -0.9887 -0.0592 +24277TIP3 OH227453 6.577 10.061 1.376 -0.0563 0.5200 0.3983 +24277TIP3 H127454 6.650 10.031 1.323 -1.6918 0.5188 -2.0048 +24277TIP3 H227455 6.607 10.144 1.414 0.5626 1.5541 -2.1625 +24278TIP3 OH227456 0.808 0.242 22.187 0.0056 0.0016 0.1465 +24278TIP3 H127457 0.865 0.164 22.190 0.7199 0.4543 -0.8117 +24278TIP3 H227458 0.861 0.307 22.140 0.2212 1.7455 2.6377 +24279TIP3 OH227459 11.510 2.468 2.315 -0.0760 -0.1553 0.7792 +24279TIP3 H127460 11.593 2.482 2.270 -0.1112 0.7953 0.9917 +24279TIP3 H227461 11.518 2.517 2.397 -1.0440 0.3963 0.5643 +24280TIP3 OH227462 1.272 4.165 -0.006 -0.0908 -0.2310 0.8241 +24280TIP3 H127463 1.233 4.232 0.050 0.3593 -0.4695 1.4284 +24280TIP3 H227464 1.346 4.131 0.044 1.0874 0.4109 -0.4180 +24281TIP3 OH227465 1.979 7.971 1.922 0.6466 0.1425 0.6551 +24281TIP3 H127466 1.940 8.054 1.948 0.5535 -0.0790 1.2498 +24281TIP3 H227467 1.991 7.978 1.828 -2.9730 -0.6687 0.0033 +24282TIP3 OH227468 3.931 7.441 22.157 -0.0758 0.1473 -0.0237 +24282TIP3 H127469 3.846 7.408 22.187 0.1117 -0.4973 -0.1764 +24282TIP3 H227470 3.951 7.513 22.217 -1.2287 1.0387 -0.6490 +24283TIP3 OH227471 2.907 5.945 20.038 -0.2874 -0.1510 0.0126 +24283TIP3 H127472 2.944 6.033 20.049 0.6908 -0.3820 -1.1282 +24283TIP3 H227473 2.952 5.892 20.103 -1.3265 0.2940 1.1242 +24284TIP3 OH227474 5.291 3.922 0.792 -0.0268 0.0256 0.3573 +24284TIP3 H127475 5.382 3.899 0.812 -0.3544 -2.3463 -0.5353 +24284TIP3 H227476 5.282 4.013 0.820 2.6772 0.3960 0.2643 +24285TIP3 OH227477 4.304 5.554 1.618 0.2071 -0.2997 -0.1986 +24285TIP3 H127478 4.237 5.556 1.549 0.7619 0.5243 -0.7354 +24285TIP3 H227479 4.292 5.637 1.665 0.5336 -0.3677 0.0069 +24286TIP3 OH227480 5.841 7.535 3.108 0.2809 -0.2901 -0.0188 +24286TIP3 H127481 5.818 7.474 3.038 0.4229 -1.1500 0.6659 +24286TIP3 H227482 5.764 7.534 3.166 0.2191 0.3081 -0.0851 +24287TIP3 OH227483 10.376 8.478 22.033 -0.2032 -0.0938 0.4743 +24287TIP3 H127484 10.428 8.398 22.033 -0.1042 -0.0303 0.7513 +24287TIP3 H227485 10.301 8.457 22.089 0.8551 0.6672 2.2596 +24288TIP3 OH227486 1.341 6.249 1.494 0.4414 -0.3245 -0.5670 +24288TIP3 H127487 1.411 6.295 1.540 1.1979 -0.6697 -1.3450 +24288TIP3 H227488 1.322 6.304 1.417 0.2326 -0.5059 -0.6484 +24289TIP3 OH227489 5.736 2.863 3.844 -0.6653 -0.0829 0.5181 +24289TIP3 H127490 5.711 2.771 3.854 0.5016 -0.7941 -2.1559 +24289TIP3 H227491 5.800 2.863 3.773 -0.4751 2.8001 0.5608 +24290TIP3 OH227492 7.579 3.080 19.630 0.3130 0.5656 0.3171 +24290TIP3 H127493 7.607 2.992 19.655 -0.7386 -0.4311 -1.6982 +24290TIP3 H227494 7.518 3.106 19.698 -0.2830 -0.8056 0.3482 +24291TIP3 OH227495 7.944 4.273 1.747 -0.1763 0.3420 0.0932 +24291TIP3 H127496 8.013 4.328 1.783 0.7526 -1.1952 0.7681 +24291TIP3 H227497 7.863 4.312 1.780 0.4874 0.8486 1.1973 +24292TIP3 OH227498 8.487 7.376 1.453 -0.2044 0.2133 -0.2513 +24292TIP3 H127499 8.540 7.317 1.506 1.3185 1.9000 0.1912 +24292TIP3 H227500 8.402 7.331 1.445 -0.0588 -0.7168 2.4623 +24293TIP3 OH227501 1.067 3.338 21.607 0.3751 0.5733 -0.3070 +24293TIP3 H127502 1.035 3.381 21.686 -0.8194 -0.4443 -0.2183 +24293TIP3 H227503 1.160 3.362 21.603 0.1261 1.7815 0.6279 +24294TIP3 OH227504 4.070 9.926 2.052 0.3000 0.1509 -0.0142 +24294TIP3 H127505 4.025 9.863 1.996 0.3619 0.7007 -0.6925 +24294TIP3 H227506 4.006 9.994 2.068 0.1754 -0.1619 0.8705 +24295TIP3 OH227507 6.855 0.262 0.825 0.2248 0.1062 0.5326 +24295TIP3 H127508 6.773 0.233 0.865 -0.1251 0.5511 0.1487 +24295TIP3 H227509 6.909 0.183 0.820 -0.0342 -0.1136 1.1326 +24296TIP3 OH227510 2.273 3.625 3.384 -0.2383 -0.1531 0.2126 +24296TIP3 H127511 2.195 3.681 3.393 0.8934 1.4121 0.6539 +24296TIP3 H227512 2.290 3.594 3.473 -0.2318 -0.3356 0.1477 +24297TIP3 OH227513 4.628 11.030 22.219 -0.2510 -0.2071 0.2282 +24297TIP3 H127514 4.653 11.083 22.142 -2.1155 -0.4130 -0.5683 +24297TIP3 H227515 4.710 10.992 22.249 0.8682 1.6115 -0.3285 +24298TIP3 OH227516 3.402 1.764 19.509 0.0890 0.2470 0.2214 +24298TIP3 H127517 3.315 1.803 19.503 -0.2284 -0.0210 2.2113 +24298TIP3 H227518 3.391 1.675 19.478 0.2288 0.8688 -1.7854 +24299TIP3 OH227519 2.729 9.754 0.353 0.1157 -0.2799 -0.2572 +24299TIP3 H127520 2.695 9.791 0.434 1.7509 0.8457 -0.0221 +24299TIP3 H227521 2.793 9.689 0.381 -1.0861 -1.7106 -0.6861 +24300TIP3 OH227522 4.270 1.722 1.285 0.2171 0.4636 -0.5845 +24300TIP3 H127523 4.339 1.703 1.348 0.6216 1.4371 -0.7069 +24300TIP3 H227524 4.244 1.812 1.305 -1.1555 0.0547 -0.4224 +24301TIP3 OH227525 6.776 10.108 0.207 0.1677 -0.6109 0.2391 +24301TIP3 H127526 6.823 10.183 0.171 -1.0562 0.6404 1.1887 +24301TIP3 H227527 6.779 10.043 0.137 0.9105 0.4602 -0.7605 +24302TIP3 OH227528 5.151 8.760 2.517 -0.0773 0.6094 -0.0496 +24302TIP3 H127529 5.177 8.669 2.506 -0.0416 0.4396 1.2280 +24302TIP3 H227530 5.199 8.789 2.595 -1.8540 1.0055 0.9597 +24303TIP3 OH227531 11.146 3.679 3.098 -0.0717 -0.2315 -0.8337 +24303TIP3 H127532 11.157 3.584 3.104 1.0687 -0.1262 -1.0913 +24303TIP3 H227533 11.122 3.694 3.006 0.1005 -0.2444 -0.8820 +24304TIP3 OH227534 7.096 8.143 0.502 -0.6403 -0.3409 -0.6338 +24304TIP3 H127535 7.045 8.159 0.582 -0.9006 -1.0576 -0.6509 +24304TIP3 H227536 7.045 8.079 0.453 0.6663 -1.7167 -0.2690 +24305TIP3 OH227537 3.706 2.265 0.926 0.0617 -0.7556 0.0896 +24305TIP3 H127538 3.637 2.253 0.861 1.1076 -1.8363 -0.8800 +24305TIP3 H227539 3.666 2.318 0.995 -2.0112 -2.1584 0.0350 +24306TIP3 OH227540 0.395 11.293 19.760 0.3972 0.0502 -0.3302 +24306TIP3 H127541 0.486 11.276 19.736 0.4124 0.3517 -0.4871 +24306TIP3 H227542 0.352 11.208 19.753 0.0191 0.3898 -3.0402 +24307TIP3 OH227543 7.922 8.499 20.085 -0.0863 0.2036 -0.3829 +24307TIP3 H127544 7.916 8.436 20.158 1.6948 0.8440 0.3669 +24307TIP3 H227545 8.013 8.494 20.056 0.5938 3.4900 0.7376 +24308TIP3 OH227546 4.792 10.893 21.376 -0.2990 -0.3182 -0.3854 +24308TIP3 H127547 4.842 10.969 21.347 1.1215 -0.6447 1.0591 +24308TIP3 H227548 4.836 10.818 21.338 -0.9363 -0.5041 -0.7718 +24309TIP3 OH227549 1.479 9.283 21.486 -0.4476 -0.3590 -0.4912 +24309TIP3 H127550 1.536 9.360 21.477 0.1306 -0.7925 -0.6239 +24309TIP3 H227551 1.434 9.276 21.403 -0.6958 -0.0139 -0.3877 +24310TIP3 OH227552 1.542 1.407 1.080 0.1582 -0.3354 0.4131 +24310TIP3 H127553 1.564 1.434 0.990 -0.3665 -0.1665 0.3369 +24310TIP3 H227554 1.471 1.464 1.106 1.1930 0.5275 1.4440 +24311TIP3 OH227555 1.422 9.231 20.979 0.4083 -0.0339 -0.1547 +24311TIP3 H127556 1.393 9.242 20.888 -0.8004 -0.4588 0.1555 +24311TIP3 H227557 1.453 9.141 20.983 -2.0686 -0.9547 0.4514 +24312TIP3 OH227558 4.850 6.991 3.311 0.0484 0.4104 -1.2504 +24312TIP3 H127559 4.778 6.930 3.293 -0.7197 1.2820 -1.2180 +24312TIP3 H227560 4.815 7.050 3.378 1.9904 -1.2622 1.5028 +24313TIP3 OH227561 1.625 1.496 0.831 -0.3832 0.0138 -0.0267 +24313TIP3 H127562 1.716 1.488 0.804 -0.5488 -0.2515 -0.5054 +24313TIP3 H227563 1.575 1.460 0.759 -0.7686 -2.2198 1.2676 +24314TIP3 OH227564 7.144 9.205 2.319 -0.5989 0.5430 -0.4277 +24314TIP3 H127565 7.231 9.193 2.280 0.3177 2.4970 0.8476 +24314TIP3 H227566 7.149 9.160 2.403 -1.4511 -0.8249 -1.0762 +24315TIP3 OH227567 1.866 5.909 2.149 0.3012 0.1264 0.0863 +24315TIP3 H127568 1.871 5.925 2.243 -0.2739 -1.0052 0.3209 +24315TIP3 H227569 1.957 5.901 2.121 0.4706 0.3605 0.5638 +24316TIP3 OH227570 7.100 0.597 2.590 0.5167 0.0640 -0.4185 +24316TIP3 H127571 7.105 0.521 2.531 -0.3734 -1.2525 1.1006 +24316TIP3 H227572 7.072 0.560 2.674 1.4191 1.9116 0.7622 +24317TIP3 OH227573 2.252 2.590 1.302 -0.4226 0.4754 -0.2143 +24317TIP3 H127574 2.313 2.576 1.374 -1.1351 -2.8565 -0.1001 +24317TIP3 H227575 2.175 2.628 1.343 -1.1140 -2.0655 1.0718 +24318TIP3 OH227576 10.461 9.248 22.064 -0.3172 0.1186 -0.2829 +24318TIP3 H127577 10.517 9.183 22.023 -1.8552 -2.3829 1.3535 +24318TIP3 H227578 10.506 9.269 22.146 -0.3958 0.2758 -0.2789 +24319TIP3 OH227579 4.167 9.425 3.127 -0.0325 -0.0580 0.7907 +24319TIP3 H127580 4.221 9.367 3.181 1.3459 -0.3806 -0.8385 +24319TIP3 H227581 4.085 9.435 3.176 1.2306 -0.1094 3.0258 +24320TIP3 OH227582 6.181 6.281 20.031 0.2108 -0.1108 -0.8336 +24320TIP3 H127583 6.267 6.297 20.072 0.6964 -1.2752 -1.3571 +24320TIP3 H227584 6.122 6.266 20.105 0.7561 -0.6449 -0.4961 +24321TIP3 OH227585 9.671 3.344 21.021 -0.6211 0.0070 -0.4891 +24321TIP3 H127586 9.709 3.282 21.084 -0.4212 0.8668 0.2548 +24321TIP3 H227587 9.714 3.427 21.040 -0.3889 0.2467 -1.9318 +24322TIP3 OH227588 7.570 5.257 2.475 -0.7569 -0.0504 -0.3197 +24322TIP3 H127589 7.639 5.242 2.410 -0.0426 1.5122 0.0503 +24322TIP3 H227590 7.541 5.346 2.459 -0.8990 0.2040 1.2022 +24323TIP3 OH227591 5.826 10.664 0.035 0.0149 0.2875 -0.5821 +24323TIP3 H127592 5.911 10.650 -0.008 0.4850 1.3310 -0.0590 +24323TIP3 H227593 5.844 10.646 0.128 0.1801 2.2790 -0.1786 +24324TIP3 OH227594 9.614 8.733 3.121 -0.1915 -0.0211 -0.7039 +24324TIP3 H127595 9.580 8.677 3.051 -0.8871 -1.1998 0.5394 +24324TIP3 H227596 9.536 8.757 3.172 0.6416 -1.9493 1.6164 +24325TIP3 OH227597 0.596 8.449 20.623 0.2251 0.4220 0.1547 +24325TIP3 H127598 0.633 8.370 20.661 3.2070 1.8211 0.3988 +24325TIP3 H227599 0.571 8.423 20.534 2.3217 -0.5295 -0.2099 +24326TIP3 OH227600 10.183 6.640 0.310 0.2837 0.1010 -0.1636 +24326TIP3 H127601 10.242 6.574 0.274 0.2767 -0.8296 1.4370 +24326TIP3 H227602 10.143 6.681 0.234 2.3443 0.1728 -1.2710 +24327TIP3 OH227603 1.789 4.048 19.297 -0.6252 -0.6650 -0.3965 +24327TIP3 H127604 1.714 3.997 19.268 -1.3312 0.9483 -1.5640 +24327TIP3 H227605 1.760 4.089 19.379 -0.7564 -0.6376 -0.4550 +24328TIP3 OH227606 11.044 8.765 1.441 0.3588 0.7849 0.0180 +24328TIP3 H127607 10.957 8.758 1.480 -0.3108 -0.8227 -1.6404 +24328TIP3 H227608 11.057 8.681 1.397 2.0447 1.6536 -1.2227 +24329TIP3 OH227609 1.988 9.850 1.262 0.2317 0.7490 0.0398 +24329TIP3 H127610 1.954 9.818 1.179 0.0785 -0.5672 0.5931 +24329TIP3 H227611 1.988 9.945 1.253 1.6841 0.6048 -2.0522 +24330TIP3 OH227612 10.495 5.243 0.094 0.9414 0.0594 -0.2417 +24330TIP3 H127613 10.539 5.205 0.018 2.8920 -1.1003 1.3730 +24330TIP3 H227614 10.464 5.169 0.145 0.0127 0.8061 0.3310 +24331TIP3 OH227615 7.347 10.038 2.592 -0.0129 -0.0867 0.3669 +24331TIP3 H127616 7.260 10.006 2.618 -0.2138 2.1774 2.9238 +24331TIP3 H227617 7.370 9.985 2.516 -2.4690 -2.5996 1.1968 +24332TIP3 OH227618 5.908 6.547 22.236 -0.0755 0.1836 0.2086 +24332TIP3 H127619 5.884 6.537 22.328 -0.1968 3.7996 0.7367 +24332TIP3 H227620 5.969 6.621 22.236 -1.5182 1.5416 -2.7555 +24333TIP3 OH227621 7.988 11.102 3.159 -0.2844 0.5287 0.0314 +24333TIP3 H127622 8.036 11.119 3.078 -2.0492 2.1238 -0.7531 +24333TIP3 H227623 7.920 11.040 3.135 -1.8798 2.2572 -0.2118 +24334TIP3 OH227624 3.761 6.255 18.707 -0.0123 0.6155 0.3569 +24334TIP3 H127625 3.688 6.285 18.652 1.0524 0.9940 -0.9056 +24334TIP3 H227626 3.727 6.258 18.796 -2.4300 -1.6909 -0.3479 +24335TIP3 OH227627 9.447 9.638 18.966 -0.4760 0.3192 0.1872 +24335TIP3 H127628 9.487 9.636 19.052 0.7044 1.4469 -0.3126 +24335TIP3 H227629 9.497 9.703 18.917 -0.0525 -1.4358 -1.8688 +24336TIP3 OH227630 0.293 6.662 19.846 0.0163 -0.3365 -0.5039 +24336TIP3 H127631 0.241 6.583 19.835 -0.5379 -0.0502 0.0537 +24336TIP3 H227632 0.324 6.682 19.757 0.4308 -1.3488 -0.6019 +24337TIP3 OH227633 4.259 9.477 0.266 -0.5737 -0.1318 0.0662 +24337TIP3 H127634 4.347 9.510 0.281 -0.4745 0.4297 -1.5882 +24337TIP3 H227635 4.263 9.384 0.292 0.9985 -0.5791 -1.5983 +24338TIP3 OH227636 5.921 7.645 0.563 -0.0135 0.6325 -0.0496 +24338TIP3 H127637 5.852 7.693 0.609 -0.7154 1.9920 -2.3152 +24338TIP3 H227638 5.886 7.556 0.554 -1.5537 1.2847 -1.1169 +24339TIP3 OH227639 0.255 4.052 19.929 0.1151 -0.3131 -0.1683 +24339TIP3 H127640 0.248 3.996 19.852 1.6565 -0.2386 -0.3994 +24339TIP3 H227641 0.181 4.112 19.923 -0.3924 -1.0024 -1.0103 +24340TIP3 OH227642 1.108 11.053 0.930 -0.2211 0.7310 -0.6973 +24340TIP3 H127643 1.123 10.960 0.916 -1.6247 0.0400 1.7125 +24340TIP3 H227644 1.060 11.082 0.852 1.1479 -0.2739 -1.9501 +24341TIP3 OH227645 3.323 0.499 20.098 -0.1458 0.1766 0.3546 +24341TIP3 H127646 3.373 0.573 20.135 -0.1552 0.8176 -0.8735 +24341TIP3 H227647 3.299 0.528 20.010 -1.1305 -0.8531 0.2659 +24342TIP3 OH227648 9.992 8.159 3.711 -0.3265 0.4731 -0.1951 +24342TIP3 H127649 10.010 8.125 3.798 0.8925 -0.7480 -0.8990 +24342TIP3 H227650 10.011 8.253 3.719 -2.0365 0.7539 1.3029 +24343TIP3 OH227651 8.593 9.242 1.321 0.3572 -0.3445 -0.1105 +24343TIP3 H127652 8.549 9.187 1.256 0.5030 -0.7512 0.1296 +24343TIP3 H227653 8.660 9.185 1.359 0.7506 0.1140 -0.1101 +24344TIP3 OH227654 8.443 10.272 2.580 -0.1456 1.1123 -0.2816 +24344TIP3 H127655 8.411 10.189 2.543 -0.4320 1.0127 0.1816 +24344TIP3 H227656 8.448 10.256 2.674 0.4705 1.4016 -0.2574 +24345TIP3 OH227657 1.438 7.004 20.288 0.0208 0.1496 0.1158 +24345TIP3 H127658 1.453 6.936 20.353 0.0346 -0.8025 -0.8543 +24345TIP3 H227659 1.458 6.962 20.204 -1.3511 0.9159 -0.6303 +24346TIP3 OH227660 0.843 7.489 0.406 -0.3538 -0.0352 -0.4086 +24346TIP3 H127661 0.918 7.430 0.404 -0.0138 0.3960 -0.3820 +24346TIP3 H227662 0.815 7.489 0.498 0.8801 1.3894 -0.0083 +24347TIP3 OH227663 11.040 8.494 22.252 0.0973 0.0347 0.0628 +24347TIP3 H127664 11.099 8.454 22.316 -0.7450 -2.2161 -0.4581 +24347TIP3 H227665 11.097 8.521 22.181 0.5810 -2.8632 -0.8123 +24348TIP3 OH227666 9.134 11.211 2.674 0.2499 0.5990 0.2315 +24348TIP3 H127667 9.202 11.146 2.690 -0.2787 -0.0647 -0.1443 +24348TIP3 H227668 9.118 11.206 2.579 -2.4359 -1.4635 0.6743 +24349TIP3 OH227669 4.191 9.678 21.810 -0.1933 -0.2652 -0.1635 +24349TIP3 H127670 4.135 9.601 21.804 0.5251 -0.6739 -2.7235 +24349TIP3 H227671 4.132 9.752 21.800 -0.5406 -0.5939 -0.5514 +24350TIP3 OH227672 3.579 9.297 22.263 0.0439 0.4475 0.3368 +24350TIP3 H127673 3.577 9.299 22.358 -0.0569 -1.0456 0.3808 +24350TIP3 H227674 3.504 9.351 22.236 -0.0241 0.7379 1.0922 +24351TIP3 OH227675 5.251 5.114 3.602 -0.0320 0.2472 0.1548 +24351TIP3 H127676 5.224 5.143 3.515 -1.6768 0.5474 0.7375 +24351TIP3 H227677 5.331 5.163 3.619 -0.0913 0.7398 -0.8838 +24352TIP3 OH227678 4.378 2.894 0.676 -0.4194 -0.1839 0.0794 +24352TIP3 H127679 4.368 2.815 0.622 2.1174 0.5957 -1.7199 +24352TIP3 H227680 4.333 2.962 0.626 -0.4211 0.0170 0.3546 +24353TIP3 OH227681 7.438 7.552 3.370 0.0943 0.1032 0.6672 +24353TIP3 H127682 7.345 7.531 3.359 -0.0004 1.1248 -0.8275 +24353TIP3 H227683 7.473 7.550 3.281 1.5637 -0.4729 1.2375 +24354TIP3 OH227684 9.356 0.891 3.421 0.3196 -0.0677 0.1673 +24354TIP3 H127685 9.355 0.861 3.512 1.0135 -0.6010 0.0039 +24354TIP3 H227686 9.376 0.813 3.369 2.0500 0.6249 -0.2649 +24355TIP3 OH227687 5.904 8.206 2.800 -0.2563 -0.3080 -0.0227 +24355TIP3 H127688 5.818 8.180 2.766 -0.3529 0.2378 -0.2160 +24355TIP3 H227689 5.936 8.129 2.847 -1.2961 -0.1854 0.9197 +24356TIP3 OH227690 6.623 10.922 2.969 -0.2080 0.4959 0.0495 +24356TIP3 H127691 6.642 11.014 2.988 -1.6265 0.8423 -0.0887 +24356TIP3 H227692 6.528 10.915 2.975 -0.3508 -0.4531 -2.1527 +24357TIP3 OH227693 6.895 1.199 1.603 -0.0762 0.0851 -0.1282 +24357TIP3 H127694 6.809 1.163 1.624 0.1010 0.0059 0.5016 +24357TIP3 H227695 6.950 1.173 1.677 0.3511 0.6145 -0.2546 +24358TIP3 OH227696 3.673 7.174 20.066 -0.8237 0.6765 -0.0661 +24358TIP3 H127697 3.719 7.094 20.089 1.3694 1.5637 -1.0434 +24358TIP3 H227698 3.722 7.209 19.991 -1.5797 2.9966 0.4211 +24359TIP3 OH227699 5.376 4.546 19.205 -0.8251 0.1067 0.1113 +24359TIP3 H127700 5.441 4.609 19.236 0.6238 -1.5045 0.5173 +24359TIP3 H227701 5.389 4.543 19.110 1.8043 -2.2586 0.4105 +24360TIP3 OH227702 1.631 9.993 1.997 0.1458 -0.3504 0.1771 +24360TIP3 H127703 1.565 10.063 1.995 -1.5231 -1.8150 0.8663 +24360TIP3 H227704 1.676 10.006 2.080 1.3500 1.1499 -0.6570 +24361TIP3 OH227705 8.253 7.143 19.886 0.2852 0.4900 0.2580 +24361TIP3 H127706 8.158 7.156 19.889 0.0968 -0.6218 -0.4732 +24361TIP3 H227707 8.289 7.228 19.910 -0.8982 1.4934 -1.3030 +24362TIP3 OH227708 7.515 1.191 1.420 0.1988 0.1899 -0.2508 +24362TIP3 H127709 7.481 1.153 1.339 1.2199 -1.7778 0.1820 +24362TIP3 H227710 7.499 1.124 1.486 -1.0962 1.9479 1.3495 +24363TIP3 OH227711 7.274 10.927 20.974 -0.2366 -0.0423 0.1725 +24363TIP3 H127712 7.319 10.845 20.953 -0.1448 0.1379 -0.3469 +24363TIP3 H227713 7.261 10.924 21.068 0.2373 -0.4155 0.2256 +24364TIP3 OH227714 11.164 9.504 1.898 0.1615 -0.5093 0.6434 +24364TIP3 H127715 11.205 9.419 1.881 -0.1861 -0.3208 -1.4574 +24364TIP3 H227716 11.206 9.564 1.836 -1.0964 0.3647 0.5870 +24365TIP3 OH227717 0.225 7.159 2.311 -0.1180 -0.2543 -0.3162 +24365TIP3 H127718 0.179 7.115 2.239 0.4206 -2.3126 0.5323 +24365TIP3 H227719 0.312 7.118 2.313 0.5498 1.1332 0.2921 +24366TIP3 OH227720 5.656 6.071 2.296 -0.1686 0.2444 0.1846 +24366TIP3 H127721 5.674 6.141 2.359 0.0316 0.2888 0.0777 +24366TIP3 H227722 5.600 6.010 2.344 -1.4069 1.0989 -0.1053 +24367TIP3 OH227723 4.876 7.340 20.926 0.1636 0.4219 -0.0998 +24367TIP3 H127724 4.859 7.302 21.012 -2.3398 1.0272 -0.2452 +24367TIP3 H227725 4.807 7.303 20.870 0.1809 1.9737 -1.2075 +24368TIP3 OH227726 5.019 3.905 22.235 -0.0693 -0.0632 -0.4928 +24368TIP3 H127727 5.040 3.820 22.274 -0.6269 0.1041 0.1937 +24368TIP3 H227728 4.975 3.883 22.153 1.8108 -0.4176 -1.4798 +24369TIP3 OH227729 1.406 2.927 20.643 -0.0221 -0.3403 0.7360 +24369TIP3 H127730 1.443 3.013 20.660 -0.9252 0.0049 0.9736 +24369TIP3 H227731 1.435 2.873 20.717 -0.1701 -0.0216 1.0243 +24370TIP3 OH227732 0.361 6.720 19.571 0.3334 0.1866 -0.1503 +24370TIP3 H127733 0.289 6.660 19.552 0.5435 -0.9218 2.2478 +24370TIP3 H227734 0.434 6.688 19.517 -0.6388 0.8010 -1.9357 +24371TIP3 OH227735 0.969 1.294 1.916 0.6005 0.5848 -0.3628 +24371TIP3 H127736 1.029 1.260 1.850 0.9783 0.4028 0.0727 +24371TIP3 H227737 0.896 1.232 1.917 0.6968 0.4705 -0.4588 +24372TIP3 OH227738 11.230 4.974 21.661 -0.7386 -0.2712 0.3014 +24372TIP3 H127739 11.322 4.951 21.660 -0.2559 1.2863 -2.6009 +24372TIP3 H227740 11.222 5.038 21.732 0.4079 -0.4362 0.5891 +24373TIP3 OH227741 9.595 8.237 2.088 -0.5908 -0.6754 0.1598 +24373TIP3 H127742 9.505 8.210 2.069 0.0079 -1.4194 -1.7819 +24373TIP3 H227743 9.611 8.310 2.029 -0.3274 0.3876 1.4791 +24374TIP3 OH227744 1.596 5.855 1.629 0.0399 -0.4416 0.7532 +24374TIP3 H127745 1.599 5.789 1.560 -2.4280 -0.5113 0.6405 +24374TIP3 H227746 1.641 5.931 1.592 0.7699 -1.2420 -0.0387 +24375TIP3 OH227747 11.481 5.796 1.065 0.3037 0.3265 -0.4643 +24375TIP3 H127748 11.509 5.770 1.152 1.0141 -0.5461 -0.9450 +24375TIP3 H227749 11.385 5.792 1.069 0.3535 -0.5284 0.0248 +24376TIP3 OH227750 10.025 3.645 21.521 -0.0804 0.0298 -0.7015 +24376TIP3 H127751 10.019 3.551 21.540 2.8174 -0.1069 -0.0487 +24376TIP3 H227752 10.026 3.649 21.425 -1.0044 -0.5249 -0.7431 +24377TIP3 OH227753 4.910 11.010 21.830 0.1237 -0.4230 0.2406 +24377TIP3 H127754 4.955 11.072 21.773 0.5892 -0.9064 0.0713 +24377TIP3 H227755 4.922 11.045 21.919 0.4485 -0.3105 0.1537 +24378TIP3 OH227756 4.989 1.824 0.740 -0.0402 0.1332 -0.2699 +24378TIP3 H127757 5.020 1.743 0.780 -0.7908 0.0913 0.2449 +24378TIP3 H227758 4.894 1.819 0.746 -0.1696 0.2647 -1.7947 +24379TIP3 OH227759 5.172 10.672 2.915 0.3942 0.4451 0.1954 +24379TIP3 H127760 5.110 10.659 2.843 -0.3299 -0.8731 1.0321 +24379TIP3 H227761 5.142 10.752 2.958 -0.6627 -0.0948 0.4978 +24380TIP3 OH227762 2.277 9.792 0.390 0.1922 0.1261 -0.0551 +24380TIP3 H127763 2.340 9.768 0.458 -0.9951 -1.4982 0.5696 +24380TIP3 H227764 2.266 9.886 0.398 1.7261 0.2742 0.5147 +24381TIP3 OH227765 4.270 5.917 3.250 -0.2909 0.1593 -0.2060 +24381TIP3 H127766 4.190 5.903 3.301 -0.8766 -1.0262 -1.3777 +24381TIP3 H227767 4.338 5.872 3.300 -0.3042 1.2781 0.8599 +24382TIP3 OH227768 5.706 6.231 4.930 0.2220 -0.4148 -0.1301 +24382TIP3 H127769 5.718 6.137 4.920 1.0393 -0.4550 0.9927 +24382TIP3 H227770 5.621 6.240 4.974 0.7139 -0.7079 0.9000 +24383TIP3 OH227771 1.287 9.594 21.723 0.1029 0.4306 0.5733 +24383TIP3 H127772 1.250 9.508 21.708 2.2620 -0.6387 0.8818 +24383TIP3 H227773 1.314 9.593 21.815 0.3562 1.3354 0.5247 +24384TIP3 OH227774 10.312 10.176 19.368 -0.4735 -0.4873 0.3246 +24384TIP3 H127775 10.252 10.238 19.326 0.3847 0.2045 0.1099 +24384TIP3 H227776 10.300 10.095 19.318 0.2326 0.2086 -1.0364 +24385TIP3 OH227777 2.452 7.774 0.225 0.1279 0.1081 -0.0828 +24385TIP3 H127778 2.441 7.700 0.165 3.7486 -1.6194 1.0999 +24385TIP3 H227779 2.530 7.819 0.195 0.6926 0.5812 1.9024 +24386TIP3 OH227780 0.441 6.263 22.401 0.0466 0.0961 -0.3992 +24386TIP3 H127781 0.477 6.177 22.378 -1.0045 0.0789 -2.1430 +24386TIP3 H227782 0.518 6.318 22.416 0.7670 -0.7073 -1.0668 +24387TIP3 OH227783 1.560 8.980 1.172 0.1025 0.4891 0.1102 +24387TIP3 H127784 1.533 8.912 1.110 -0.8630 0.2413 0.7780 +24387TIP3 H227785 1.478 9.023 1.198 0.5507 0.9758 0.7620 +24388TIP3 OH227786 0.070 2.116 21.493 -0.5481 -0.0919 -0.2281 +24388TIP3 H127787 -0.001 2.082 21.439 0.7327 -1.6306 -1.0148 +24388TIP3 H227788 0.026 2.160 21.566 -2.3206 1.7401 -2.2954 +24389TIP3 OH227789 6.408 10.253 0.806 -0.4184 -0.1320 -0.4890 +24389TIP3 H127790 6.368 10.260 0.893 -0.1117 -1.0766 -0.2610 +24389TIP3 H227791 6.353 10.307 0.750 -0.1071 1.2579 0.4596 +24390TIP3 OH227792 2.128 6.711 2.221 -0.0712 0.1428 0.6536 +24390TIP3 H127793 2.179 6.766 2.282 -1.5515 1.6800 0.5973 +24390TIP3 H227794 2.141 6.753 2.136 0.8755 -1.1883 0.1165 +24391TIP3 OH227795 7.118 8.216 1.507 0.3218 -0.7255 0.4497 +24391TIP3 H127796 7.090 8.296 1.552 1.6062 -0.4769 0.8557 +24391TIP3 H227797 7.109 8.235 1.414 0.2852 -0.2348 0.5540 +24392TIP3 OH227798 10.213 10.977 1.333 0.0831 -0.0585 -0.6167 +24392TIP3 H127799 10.224 10.921 1.255 1.6809 -0.5995 -0.0529 +24392TIP3 H227800 10.146 10.932 1.385 0.0133 -0.4573 -1.0415 +24393TIP3 OH227801 5.391 4.289 20.685 -0.2433 0.3789 0.0651 +24393TIP3 H127802 5.469 4.259 20.638 -1.4951 -1.2420 -1.0956 +24393TIP3 H227803 5.419 4.296 20.776 0.9333 -1.4875 -0.1016 +24394TIP3 OH227804 6.823 5.266 2.660 0.3910 -0.6804 -0.4191 +24394TIP3 H127805 6.753 5.224 2.609 -1.0702 -1.3863 2.0170 +24394TIP3 H227806 6.778 5.307 2.734 2.4507 -0.0470 0.5610 +24395TIP3 OH227807 4.492 10.056 21.236 -0.2290 -0.0813 -0.5591 +24395TIP3 H127808 4.513 9.964 21.220 -0.7582 0.3635 -5.2626 +24395TIP3 H227809 4.558 10.105 21.185 -1.0711 2.0988 0.3072 +24396TIP3 OH227810 10.444 11.428 19.335 -0.0657 -0.6067 1.0537 +24396TIP3 H127811 10.426 11.492 19.266 -0.5754 -1.4679 0.3741 +24396TIP3 H227812 10.524 11.384 19.306 -0.2194 -0.8918 1.0586 +24397TIP3 OH227813 10.319 2.949 0.433 0.2244 0.2933 -0.7378 +24397TIP3 H127814 10.270 2.943 0.516 -0.0178 -0.6914 -0.9310 +24397TIP3 H227815 10.372 2.869 0.431 0.4577 0.4591 -1.3889 +24398TIP3 OH227816 10.323 1.818 19.804 0.0179 -0.0459 -0.0846 +24398TIP3 H127817 10.247 1.764 19.825 -0.2618 0.6985 0.9011 +24398TIP3 H227818 10.307 1.901 19.850 0.3737 0.9260 -1.6534 +24399TIP3 OH227819 2.430 2.149 21.579 0.3729 0.3046 -0.6245 +24399TIP3 H127820 2.472 2.071 21.542 -2.3649 -2.0842 0.8326 +24399TIP3 H227821 2.385 2.116 21.657 0.2557 3.6991 0.9002 +24400TIP3 OH227822 4.159 2.753 0.539 -0.2469 -0.0662 -0.8086 +24400TIP3 H127823 4.139 2.825 0.478 -0.9717 0.9072 0.5302 +24400TIP3 H227824 4.079 2.741 0.589 0.6658 -0.1065 0.6905 +24401TIP3 OH227825 5.272 0.265 0.067 -0.5256 -1.1977 -0.0689 +24401TIP3 H127826 5.258 0.171 0.070 -1.5216 -1.0292 1.2428 +24401TIP3 H227827 5.323 0.285 0.146 -1.1739 -0.5268 0.1998 +24402TIP3 OH227828 2.204 9.133 22.188 -0.3199 -0.4251 -0.0394 +24402TIP3 H127829 2.281 9.088 22.151 -0.6478 -1.3073 0.3079 +24402TIP3 H227830 2.232 9.159 22.276 -0.6207 -1.3514 0.3441 +24403TIP3 OH227831 4.382 0.757 19.443 0.0179 -0.2643 0.4046 +24403TIP3 H127832 4.405 0.694 19.512 -1.9761 0.4004 1.7628 +24403TIP3 H227833 4.326 0.708 19.383 0.6444 -0.4804 -0.0101 +24404TIP3 OH227834 10.226 0.790 0.951 0.1565 0.5973 -0.0640 +24404TIP3 H127835 10.322 0.795 0.959 0.0299 0.3150 2.1280 +24404TIP3 H227836 10.194 0.869 0.992 -0.6414 -1.3188 3.3565 +24405TIP3 OH227837 8.183 8.243 18.895 -0.8110 0.2176 0.5969 +24405TIP3 H127838 8.144 8.206 18.974 0.6172 1.0272 1.7138 +24405TIP3 H227839 8.156 8.183 18.825 -1.0392 -1.2458 1.8821 +24406TIP3 OH227840 4.420 2.970 0.311 0.1859 0.1600 -0.1090 +24406TIP3 H127841 4.428 2.881 0.345 0.2074 -0.1926 -0.9915 +24406TIP3 H227842 4.386 3.021 0.384 0.8477 -0.4232 0.6252 +24407TIP3 OH227843 3.234 7.240 21.380 -0.3480 -0.0595 -0.1207 +24407TIP3 H127844 3.238 7.332 21.354 0.5430 0.3716 1.3927 +24407TIP3 H227845 3.258 7.240 21.473 -0.4147 -1.8113 -0.0636 +24408TIP3 OH227846 4.335 4.401 1.572 0.3593 -0.4867 0.3592 +24408TIP3 H127847 4.367 4.490 1.558 0.5430 -0.5402 0.4284 +24408TIP3 H227848 4.244 4.403 1.545 0.0403 -0.0025 1.4196 +24409TIP3 OH227849 4.369 10.760 1.577 0.5444 -0.2566 -0.4279 +24409TIP3 H127850 4.287 10.740 1.622 0.6696 -1.3796 -0.6697 +24409TIP3 H227851 4.416 10.818 1.637 -0.9201 1.3763 -0.8057 +24410TIP3 OH227852 3.464 5.378 2.564 -0.2262 0.0266 -0.1362 +24410TIP3 H127853 3.554 5.360 2.593 0.2523 0.3248 -1.3638 +24410TIP3 H227854 3.412 5.306 2.599 0.4285 0.0156 0.8536 +24411TIP3 OH227855 7.950 4.333 3.849 0.3560 -0.4128 -0.4235 +24411TIP3 H127856 8.006 4.410 3.846 0.8566 -0.7421 0.1893 +24411TIP3 H227857 7.864 4.365 3.821 1.0828 -0.1578 -2.5551 +24412TIP3 OH227858 9.267 11.165 19.879 -0.0375 0.4339 -0.4027 +24412TIP3 H127859 9.191 11.185 19.934 -1.8892 -0.0474 -2.6362 +24412TIP3 H227860 9.315 11.099 19.928 -1.6389 -0.0174 0.6402 +24413TIP3 OH227861 8.840 8.994 3.055 0.6084 0.2539 -0.4941 +24413TIP3 H127862 8.788 9.075 3.051 0.4096 0.0953 -1.6654 +24413TIP3 H227863 8.821 8.957 3.140 -1.1636 0.2408 -0.8564 +24414TIP3 OH227864 8.816 7.856 19.524 -0.1133 0.2766 0.1717 +24414TIP3 H127865 8.796 7.850 19.618 -0.3395 -1.8827 0.0316 +24414TIP3 H227866 8.902 7.814 19.515 -0.1989 0.2629 -0.6333 +24415TIP3 OH227867 1.775 6.490 21.380 -0.9946 0.2824 -0.5912 +24415TIP3 H127868 1.718 6.566 21.371 0.4302 1.4567 -0.1669 +24415TIP3 H227869 1.849 6.522 21.432 0.4265 -0.9671 -1.7595 +24416TIP3 OH227870 8.650 7.544 18.483 0.7553 0.1068 -0.7037 +24416TIP3 H127871 8.730 7.592 18.460 1.0463 -0.1298 -0.2040 +24416TIP3 H227872 8.584 7.613 18.492 0.5918 0.2098 -2.3088 +24417TIP3 OH227873 8.093 9.492 0.218 0.1212 -0.0568 -0.0547 +24417TIP3 H127874 8.122 9.487 0.309 0.1013 -0.6469 -0.0758 +24417TIP3 H227875 8.048 9.576 0.211 1.3753 0.6513 0.1026 +24418TIP3 OH227876 6.846 11.274 2.741 -0.3488 0.3162 -0.0769 +24418TIP3 H127877 6.862 11.186 2.707 1.0281 -0.6589 2.7293 +24418TIP3 H227878 6.934 11.308 2.759 -0.8767 2.2069 -0.8793 +24419TIP3 OH227879 2.190 -0.015 21.168 -0.3045 -0.4138 0.2797 +24419TIP3 H127880 2.189 0.020 21.257 0.2311 0.6480 -0.1177 +24419TIP3 H227881 2.183 0.062 21.112 -1.0670 -1.0984 -0.6016 +24420TIP3 OH227882 0.259 7.049 2.799 -0.7870 -0.1046 -0.2191 +24420TIP3 H127883 0.164 7.048 2.788 -0.8042 0.0272 -0.0892 +24420TIP3 H227884 0.276 7.122 2.858 -0.5000 0.5984 -1.1528 +24421TIP3 OH227885 4.776 7.346 21.516 0.2684 0.4678 0.4018 +24421TIP3 H127886 4.769 7.251 21.507 1.0386 0.2779 1.7047 +24421TIP3 H227887 4.781 7.377 21.425 -1.4805 -0.5815 -0.1201 +24422TIP3 OH227888 11.118 0.990 21.039 -0.6378 -0.1777 -0.0789 +24422TIP3 H127889 11.211 1.002 21.021 -0.5476 -0.3340 0.2843 +24422TIP3 H227890 11.074 1.042 20.971 -0.2820 0.2480 0.0100 +24423TIP3 OH227891 7.211 9.208 1.240 0.3996 0.0613 0.3517 +24423TIP3 H127892 7.243 9.298 1.251 0.2077 0.0759 0.7629 +24423TIP3 H227893 7.116 9.215 1.247 0.4547 -0.3591 1.6593 +24424TIP3 OH227894 9.941 3.598 0.543 0.0799 0.2127 -0.1865 +24424TIP3 H127895 10.002 3.532 0.511 -0.5208 0.3897 -1.7501 +24424TIP3 H227896 9.989 3.681 0.539 -0.4792 0.4824 -2.2125 +24425TIP3 OH227897 6.024 5.473 22.239 0.4799 -0.1555 0.3393 +24425TIP3 H127898 5.980 5.537 22.296 0.4401 -0.4513 0.6441 +24425TIP3 H227899 5.958 5.450 22.174 0.1575 -0.6260 0.8170 +24426TIP3 OH227900 3.205 1.139 3.426 -0.3609 0.2163 -0.4069 +24426TIP3 H127901 3.261 1.130 3.349 2.2809 0.5549 1.3512 +24426TIP3 H227902 3.221 1.060 3.477 -1.7994 0.1588 -0.0003 +24427TIP3 OH227903 7.612 8.945 20.188 0.0072 0.2647 -0.2006 +24427TIP3 H127904 7.539 8.883 20.190 0.1073 -0.0058 -2.4529 +24427TIP3 H227905 7.684 8.895 20.150 0.6120 1.2620 -0.3863 +24428TIP3 OH227906 0.585 3.804 22.250 -0.1554 0.1009 -1.1849 +24428TIP3 H127907 0.502 3.806 22.298 -0.0150 0.3239 -0.9517 +24428TIP3 H227908 0.578 3.726 22.195 -0.0141 -0.5910 -0.2535 +24429TIP3 OH227909 8.213 3.556 19.356 0.4437 0.5722 -0.1577 +24429TIP3 H127910 8.232 3.565 19.449 1.1579 -0.7130 -0.1569 +24429TIP3 H227911 8.278 3.493 19.324 0.1866 0.9647 -1.5176 +24430TIP3 OH227912 8.648 6.205 0.325 0.1094 0.0426 0.1881 +24430TIP3 H127913 8.677 6.173 0.239 -0.6566 0.1942 -0.1361 +24430TIP3 H227914 8.584 6.140 0.355 0.1502 0.1460 0.5038 +24431TIP3 OH227915 3.090 9.522 2.769 0.4900 0.4648 -0.0223 +24431TIP3 H127916 3.057 9.606 2.798 0.4294 0.5291 -0.2759 +24431TIP3 H227917 3.025 9.458 2.800 2.2769 0.0542 3.4193 +24432TIP3 OH227918 6.625 0.624 2.548 -0.1289 0.3163 -0.2553 +24432TIP3 H127919 6.577 0.665 2.476 -0.7816 1.1277 0.6040 +24432TIP3 H227920 6.684 0.693 2.579 0.2803 -0.0856 -0.1367 +24433TIP3 OH227921 7.484 11.588 3.140 0.4159 -0.1366 -0.5277 +24433TIP3 H127922 7.490 11.503 3.182 1.9774 0.3875 0.4197 +24433TIP3 H227923 7.575 11.618 3.134 -0.1890 2.2391 0.8319 +24434TIP3 OH227924 3.986 7.628 2.517 -0.1134 -0.1522 0.0351 +24434TIP3 H127925 3.993 7.614 2.423 0.4914 0.8288 -0.0841 +24434TIP3 H227926 4.026 7.714 2.531 0.5291 -0.6329 1.2968 +24435TIP3 OH227927 9.847 8.904 2.948 -0.0085 0.3566 0.3571 +24435TIP3 H127928 9.798 8.931 3.025 -1.0114 0.4009 -0.2785 +24435TIP3 H227929 9.929 8.867 2.983 -0.4833 0.2934 1.4340 +24436TIP3 OH227930 4.408 0.593 21.537 0.3783 -0.6445 -1.1407 +24436TIP3 H127931 4.334 0.535 21.517 0.3467 -0.8535 -0.4625 +24436TIP3 H227932 4.450 0.608 21.452 1.2778 -2.9002 -1.1714 +24437TIP3 OH227933 10.400 7.831 2.719 0.0053 -0.5817 0.2588 +24437TIP3 H127934 10.425 7.754 2.668 -0.3224 0.0248 -0.8388 +24437TIP3 H227935 10.338 7.878 2.664 -0.2471 0.1758 1.1553 +24438TIP3 OH227936 1.927 0.910 20.810 -0.7098 0.3524 0.0061 +24438TIP3 H127937 1.945 0.819 20.786 1.0708 0.5168 0.6012 +24438TIP3 H227938 1.869 0.903 20.887 1.3025 -0.3874 1.5553 +24439TIP3 OH227939 6.302 1.001 1.308 0.0254 0.3044 -0.5798 +24439TIP3 H127940 6.380 1.011 1.363 -0.3517 -1.1342 0.2716 +24439TIP3 H227941 6.232 1.042 1.359 0.0563 0.8220 -0.9482 +24440TIP3 OH227942 5.925 4.785 22.196 0.7570 -0.2767 -0.7038 +24440TIP3 H127943 6.010 4.743 22.201 0.4293 -0.8325 0.3790 +24440TIP3 H227944 5.933 4.864 22.250 -0.2582 -1.8714 1.9418 +24441TIP3 OH227945 2.832 1.682 21.093 -0.0101 0.0971 -0.0935 +24441TIP3 H127946 2.882 1.641 21.022 0.2595 -0.0903 0.2040 +24441TIP3 H227947 2.747 1.638 21.091 0.0050 0.0726 -0.2789 +24442TIP3 OH227948 3.421 8.165 21.634 0.5625 0.4833 0.2960 +24442TIP3 H127949 3.458 8.200 21.715 2.1792 0.9164 -0.5826 +24442TIP3 H227950 3.477 8.091 21.612 -0.3103 -0.0866 -0.0489 +24443TIP3 OH227951 6.721 2.390 1.363 -0.2847 -0.1007 0.5371 +24443TIP3 H127952 6.811 2.418 1.380 -0.7046 1.2064 0.7227 +24443TIP3 H227953 6.729 2.298 1.340 1.2380 0.2620 -0.5851 +24444TIP3 OH227954 11.579 4.226 2.375 0.1766 0.3349 -0.3908 +24444TIP3 H127955 11.624 4.154 2.330 0.9818 0.5919 -0.0097 +24444TIP3 H227956 11.486 4.202 2.372 0.5445 -1.4578 1.0019 +24445TIP3 OH227957 2.686 11.339 0.183 -0.0753 0.0936 0.2943 +24445TIP3 H127958 2.598 11.375 0.176 -0.1106 -0.0251 0.0996 +24445TIP3 H227959 2.715 11.361 0.271 0.3763 1.6430 -0.2213 +24446TIP3 OH227960 2.705 11.108 0.684 0.4112 0.1480 0.0238 +24446TIP3 H127961 2.708 11.147 0.772 -0.3302 0.4142 -0.0595 +24446TIP3 H227962 2.669 11.021 0.697 -0.4948 0.4922 -0.1043 +24447TIP3 OH227963 3.687 5.536 1.814 0.0598 -0.4138 -0.0762 +24447TIP3 H127964 3.630 5.465 1.844 0.8855 -1.6885 -1.3851 +24447TIP3 H227965 3.631 5.589 1.758 -0.5687 -0.0110 0.9098 +24448TIP3 OH227966 5.557 11.261 19.034 0.3862 -0.6203 -0.0885 +24448TIP3 H127967 5.583 11.238 18.944 1.0796 0.4267 -0.1654 +24448TIP3 H227968 5.472 11.304 19.023 0.0030 -1.3650 -0.1332 +24449TIP3 OH227969 9.143 5.363 22.442 -0.0484 0.0077 1.1142 +24449TIP3 H127970 9.176 5.425 22.507 1.5536 2.6436 -1.9032 +24449TIP3 H227971 9.069 5.408 22.402 -0.3254 -1.0554 0.3988 +24450TIP3 OH227972 1.557 6.284 2.592 -0.7803 -0.0864 0.9898 +24450TIP3 H127973 1.466 6.268 2.565 -1.3177 0.6347 2.2822 +24450TIP3 H227974 1.609 6.226 2.536 -1.8948 0.5319 -0.8013 +24451TIP3 OH227975 7.905 7.791 1.957 -0.4704 -0.1419 0.0478 +24451TIP3 H127976 7.936 7.706 1.988 1.5781 -0.2561 -2.0483 +24451TIP3 H227977 7.878 7.776 1.867 -0.1291 1.3798 -0.3442 +24452TIP3 OH227978 1.084 11.523 2.752 -0.2126 0.4144 -0.4076 +24452TIP3 H127979 1.163 11.487 2.792 -0.5541 0.2584 0.1328 +24452TIP3 H227980 1.098 11.618 2.755 -1.2891 0.5832 2.3970 +24453TIP3 OH227981 9.382 11.348 3.026 0.6429 0.1169 0.0404 +24453TIP3 H127982 9.405 11.401 2.950 1.8670 1.2085 1.1191 +24453TIP3 H227983 9.463 11.306 3.052 0.2139 -0.3378 0.6765 +24454TIP3 OH227984 10.277 4.483 2.498 0.3334 -0.3080 0.4497 +24454TIP3 H127985 10.182 4.495 2.497 0.4619 0.7806 -0.0751 +24454TIP3 H227986 10.306 4.527 2.578 0.5377 0.5873 -0.1133 +24455TIP3 OH227987 4.450 9.020 0.281 0.1995 0.2414 0.1297 +24455TIP3 H127988 4.446 9.056 0.192 -1.0032 0.0363 0.0902 +24455TIP3 H227989 4.498 9.086 0.331 1.5229 0.0290 -0.8157 +24456TIP3 OH227990 10.184 10.844 2.562 0.2486 0.6811 -0.5015 +24456TIP3 H127991 10.112 10.865 2.502 1.1605 2.2751 -1.0974 +24456TIP3 H227992 10.233 10.776 2.515 -0.6252 -0.1515 -0.2547 +24457TIP3 OH227993 7.061 0.771 2.234 -0.6730 -0.2053 0.2305 +24457TIP3 H127994 7.151 0.765 2.202 -0.3547 1.1851 0.7665 +24457TIP3 H227995 7.012 0.708 2.181 0.7284 -1.5153 0.4059 +24458TIP3 OH227996 1.174 9.376 21.623 0.1100 0.0518 -0.4578 +24458TIP3 H127997 1.099 9.404 21.675 -1.3278 -3.0264 -0.6403 +24458TIP3 H227998 1.147 9.390 21.533 -0.7621 -1.9639 -0.5646 +24459TIP3 OH227999 0.476 0.674 1.256 -0.5677 -0.0129 0.3947 +24459TIP3 H128000 0.545 0.612 1.233 0.3192 1.3516 -0.8573 +24459TIP3 H228001 0.417 0.672 1.181 0.1498 1.5109 -0.2658 +24460TIP3 OH228002 7.374 3.855 20.301 -0.1590 0.3140 -0.0615 +24460TIP3 H128003 7.353 3.812 20.218 1.7413 0.9987 -0.9423 +24460TIP3 H228004 7.320 3.934 20.300 -0.5657 0.0428 -0.3609 +24461TIP3 OH228005 8.457 9.170 0.367 -0.2755 -0.1052 -0.5214 +24461TIP3 H128006 8.425 9.259 0.376 -0.5275 -0.1104 -1.3007 +24461TIP3 H228007 8.541 9.169 0.413 -0.1910 0.5715 -0.6622 +24462TIP3 OH228008 9.364 1.163 3.345 0.1108 0.4801 0.2910 +24462TIP3 H128009 9.383 1.070 3.356 -2.0640 -0.1806 -0.9030 +24462TIP3 H228010 9.269 1.168 3.339 0.1561 2.8162 0.4126 +24463TIP3 OH228011 8.008 3.505 3.095 -0.3775 -0.3833 0.2527 +24463TIP3 H128012 7.996 3.552 3.178 2.4592 -0.5290 0.8460 +24463TIP3 H228013 7.973 3.418 3.112 0.0031 -0.3529 1.2778 +24464TIP3 OH228014 8.003 3.315 21.925 -0.3683 -0.2611 -0.0754 +24464TIP3 H128015 7.909 3.333 21.926 -0.5337 -1.0791 0.6092 +24464TIP3 H228016 8.024 3.291 22.015 0.4687 -0.2133 -0.2476 +24465TIP3 OH228017 7.294 2.511 1.304 -0.0958 0.1488 -0.2906 +24465TIP3 H128018 7.239 2.477 1.375 0.0469 1.1359 0.3109 +24465TIP3 H228019 7.382 2.512 1.341 0.0834 0.0613 -0.7109 +24466TIP3 OH228020 0.411 11.401 3.248 0.6504 0.3113 0.1200 +24466TIP3 H128021 0.367 11.480 3.217 -1.4993 -0.5679 0.7210 +24466TIP3 H228022 0.372 11.330 3.196 1.1041 -0.5550 0.9222 +24467TIP3 OH228023 7.607 9.195 1.229 -0.5904 -0.1203 -0.6286 +24467TIP3 H128024 7.574 9.152 1.150 -1.9133 0.6223 -0.4936 +24467TIP3 H228025 7.537 9.254 1.257 0.5338 0.9180 0.1283 +24468TIP3 OH228026 6.031 8.058 18.989 0.3128 0.2476 0.1615 +24468TIP3 H128027 5.937 8.071 19.003 -0.3323 -0.7791 -2.6474 +24468TIP3 H228028 6.061 8.017 19.071 -1.4511 1.4008 1.4763 +24469TIP3 OH228029 4.007 8.636 3.173 -0.5762 -0.3129 0.0189 +24469TIP3 H128030 4.097 8.635 3.141 -0.3529 1.0079 0.5660 +24469TIP3 H228031 3.975 8.547 3.157 0.7017 -0.6927 -0.5126 +24470TIP3 OH228032 6.516 0.358 2.545 0.1532 0.2191 -0.2368 +24470TIP3 H128033 6.582 0.426 2.557 -0.8354 0.9354 1.5733 +24470TIP3 H228034 6.567 0.276 2.543 1.2040 0.8486 -0.3094 +24471TIP3 OH228035 8.914 1.432 1.446 0.9384 0.3843 -0.5387 +24471TIP3 H128036 8.909 1.345 1.485 1.0863 0.0766 -1.2013 +24471TIP3 H228037 8.946 1.418 1.358 -1.2516 0.8519 -1.4847 +24472TIP3 OH228038 4.543 2.262 1.682 -0.2311 -0.0986 0.4499 +24472TIP3 H128039 4.504 2.300 1.603 -2.3798 1.9533 2.3299 +24472TIP3 H228040 4.538 2.167 1.668 -1.3718 0.1882 -1.4931 +24473TIP3 OH228041 5.886 10.878 3.124 0.2221 -0.4277 0.2533 +24473TIP3 H128042 5.897 10.784 3.141 0.6917 -0.1024 1.9504 +24473TIP3 H228043 5.793 10.894 3.136 0.3171 -0.4845 1.1490 +24474TIP3 OH228044 10.744 7.829 0.435 -0.3786 0.7389 0.0124 +24474TIP3 H128045 10.670 7.886 0.456 0.3600 1.5400 0.4841 +24474TIP3 H228046 10.799 7.880 0.376 -0.1086 0.2110 -0.2050 +24475TIP3 OH228047 4.034 9.252 0.148 0.3941 0.1889 -0.1387 +24475TIP3 H128048 4.099 9.216 0.088 0.2742 2.3911 -1.7223 +24475TIP3 H228049 4.085 9.287 0.221 0.8301 0.3088 -0.4966 +24476TIP3 OH228050 3.037 10.910 22.095 -0.2405 -0.0345 0.3737 +24476TIP3 H128051 3.003 10.827 22.129 -0.6780 0.7741 2.0270 +24476TIP3 H228052 3.121 10.921 22.139 -0.5127 0.7244 0.7194 +24477TIP3 OH228053 2.979 10.322 3.473 0.1525 -0.4563 -0.6072 +24477TIP3 H128054 2.944 10.281 3.552 0.8833 -1.0759 -0.5906 +24477TIP3 H228055 3.028 10.398 3.506 1.3031 -1.2819 -0.3510 +24478TIP3 OH228056 7.570 7.301 2.582 0.3181 0.0269 0.2107 +24478TIP3 H128057 7.660 7.288 2.552 0.2465 0.5219 -0.2235 +24478TIP3 H228058 7.518 7.246 2.524 0.3180 -0.1311 0.3574 +24479TIP3 OH228059 3.660 3.130 1.576 -0.1612 0.4770 -0.7444 +24479TIP3 H128060 3.597 3.097 1.640 1.1832 0.5434 0.6834 +24479TIP3 H228061 3.630 3.219 1.557 -0.7144 0.3737 -0.3791 +24480TIP3 OH228062 5.222 8.280 20.218 0.1309 -0.1445 0.2309 +24480TIP3 H128063 5.283 8.211 20.244 2.3455 2.1477 1.7366 +24480TIP3 H228064 5.190 8.316 20.301 -2.0315 -0.1937 -0.5314 +24481TIP3 OH228065 4.989 5.239 1.598 0.1724 0.1940 0.3815 +24481TIP3 H128066 5.053 5.175 1.567 0.6328 0.4618 0.7754 +24481TIP3 H228067 5.036 5.291 1.662 -0.7944 -0.4213 1.6452 +24482TIP3 OH228068 8.356 6.012 21.447 -0.1181 -0.5298 -0.4335 +24482TIP3 H128069 8.441 5.992 21.406 0.5442 0.7555 0.2476 +24482TIP3 H228070 8.311 6.066 21.382 0.2345 0.0864 -0.1737 +24483TIP3 OH228071 4.206 10.165 22.357 -0.5208 0.1684 -0.0572 +24483TIP3 H128072 4.209 10.233 22.424 -0.9820 0.2002 -0.0665 +24483TIP3 H228073 4.123 10.179 22.311 0.8093 1.5697 -2.1580 +24484TIP3 OH228074 11.257 10.532 20.143 0.1612 0.2320 0.6613 +24484TIP3 H128075 11.253 10.517 20.048 -0.4210 -1.1851 0.8709 +24484TIP3 H228076 11.310 10.610 20.153 0.3385 0.3401 -0.8337 +24485TIP3 OH228077 4.807 3.502 1.726 -0.2089 -0.2094 0.1947 +24485TIP3 H128078 4.720 3.534 1.702 -0.7226 0.1371 2.3962 +24485TIP3 H228079 4.794 3.453 1.807 1.4687 -1.2720 -0.1178 +24486TIP3 OH228080 3.684 1.196 1.331 0.1151 -0.6498 0.1368 +24486TIP3 H128081 3.767 1.194 1.378 1.4289 -0.1257 -2.0307 +24486TIP3 H228082 3.708 1.184 1.239 -2.3548 -1.9542 -0.4235 +24487TIP3 OH228083 2.179 11.574 2.585 0.0162 0.2433 -0.8812 +24487TIP3 H128084 2.249 11.570 2.650 -0.1006 -0.3588 -0.7872 +24487TIP3 H228085 2.225 11.588 2.502 0.2489 -0.1019 -0.8143 +24488TIP3 OH228086 9.881 11.335 1.442 0.4842 -0.2464 0.0503 +24488TIP3 H128087 9.876 11.268 1.510 1.3568 -0.8920 -0.5093 +24488TIP3 H228088 9.972 11.364 1.443 0.5245 -0.3265 -0.9011 +24489TIP3 OH228089 0.268 0.781 20.914 0.2531 -0.7589 0.3231 +24489TIP3 H128090 0.327 0.851 20.890 -0.1301 -0.6771 -0.4056 +24489TIP3 H228091 0.215 0.817 20.985 -1.5643 0.5723 -1.6064 +24490TIP3 OH228092 6.265 4.348 21.074 -0.2409 0.6303 0.1761 +24490TIP3 H128093 6.185 4.357 21.126 -1.3019 1.4766 -1.5130 +24490TIP3 H228094 6.243 4.283 21.007 0.8411 0.1079 0.3126 +24491TIP3 OH228095 10.811 3.932 18.888 -0.6517 0.0463 -0.5646 +24491TIP3 H128096 10.904 3.909 18.893 -0.6769 -0.1532 -0.9417 +24491TIP3 H228097 10.797 3.955 18.796 -0.9559 0.1606 -0.4916 +24492TIP3 OH228098 4.478 4.714 2.210 -0.1315 -0.3142 0.1211 +24492TIP3 H128099 4.517 4.801 2.217 -2.8368 1.1086 -1.0030 +24492TIP3 H228100 4.396 4.721 2.259 -0.6809 -2.0746 -0.4752 +24493TIP3 OH228101 4.323 8.962 2.879 0.1746 0.8800 -0.2589 +24493TIP3 H128102 4.234 8.931 2.888 0.9757 -1.6184 -0.2606 +24493TIP3 H228103 4.324 9.011 2.797 -1.5112 2.3466 0.5438 +24494TIP3 OH228104 11.119 1.244 4.495 -0.2350 0.2961 -0.1481 +24494TIP3 H128105 11.186 1.177 4.505 0.8818 1.4267 0.0522 +24494TIP3 H228106 11.164 1.327 4.511 -1.9996 1.0009 1.5845 +24495TIP3 OH228107 8.907 5.178 21.931 -0.1916 -0.1288 -0.4265 +24495TIP3 H128108 8.940 5.176 22.021 -0.2051 -0.1381 -0.4224 +24495TIP3 H228109 8.828 5.124 21.932 0.0935 -0.5529 -0.5616 +24496TIP3 OH228110 3.274 9.025 2.123 0.4725 0.0990 -0.0910 +24496TIP3 H128111 3.265 9.026 2.219 -0.6686 0.1184 -0.1853 +24496TIP3 H228112 3.256 9.115 2.096 -1.5120 -0.3664 -0.4838 +24497TIP3 OH228113 1.642 0.824 20.576 -1.1257 0.1031 0.1931 +24497TIP3 H128114 1.645 0.827 20.672 -1.7179 -0.0526 0.2193 +24497TIP3 H228115 1.577 0.891 20.552 -1.9477 -0.7412 -0.0305 +24498TIP3 OH228116 4.491 7.498 2.578 -0.2870 -0.3778 -0.1888 +24498TIP3 H128117 4.507 7.590 2.557 -2.7298 0.6630 1.9244 +24498TIP3 H228118 4.576 7.465 2.605 0.3624 1.7696 0.6321 +24499TIP3 OH228119 3.764 0.673 0.241 -0.4887 0.6445 -0.0694 +24499TIP3 H128120 3.689 0.666 0.181 0.2720 -2.6593 -0.8635 +24499TIP3 H228121 3.739 0.619 0.316 0.8571 -0.1373 -0.1483 +24500TIP3 OH228122 8.237 4.006 1.586 -0.5154 -0.2625 0.5376 +24500TIP3 H128123 8.267 3.923 1.622 0.3911 0.5178 1.6455 +24500TIP3 H228124 8.309 4.067 1.602 -0.6299 0.4504 -1.4313 +24501TIP3 OH228125 1.533 10.067 0.410 -0.1615 0.1583 -0.0074 +24501TIP3 H128126 1.534 10.160 0.435 1.2872 -0.2633 1.6993 +24501TIP3 H228127 1.554 10.068 0.317 -0.3182 1.5351 -0.0630 +24502TIP3 OH228128 0.726 0.472 0.512 0.5697 0.2029 -0.1567 +24502TIP3 H128129 0.751 0.496 0.422 -0.1332 0.6602 -0.2387 +24502TIP3 H228130 0.633 0.495 0.518 0.7596 0.7758 0.8819 +24503TIP3 OH228131 10.296 5.329 20.350 -0.4201 0.4162 -0.7813 +24503TIP3 H128132 10.289 5.273 20.272 0.6148 0.5726 -1.0114 +24503TIP3 H228133 10.376 5.380 20.334 2.2113 -2.3315 2.0849 +24504TIP3 OH228134 0.145 3.676 18.792 -0.1991 -0.1899 0.7917 +24504TIP3 H128135 0.068 3.638 18.834 -0.4139 -0.5022 0.1315 +24504TIP3 H228136 0.163 3.618 18.718 1.6717 -1.0729 1.8777 +24505TIP3 OH228137 8.447 1.625 19.156 -0.4525 0.4528 0.6051 +24505TIP3 H128138 8.386 1.673 19.100 -2.5386 -0.0082 2.3338 +24505TIP3 H228139 8.420 1.533 19.148 0.0353 0.2319 1.3807 +24506TIP3 OH228140 6.694 2.543 2.016 -0.5286 -0.0219 0.3278 +24506TIP3 H128141 6.662 2.567 1.929 -1.1648 -2.9280 -0.3477 +24506TIP3 H228142 6.767 2.603 2.032 -1.1794 1.4096 -1.6471 +24507TIP3 OH228143 8.997 0.612 21.724 0.5824 0.5843 -0.3774 +24507TIP3 H128144 9.013 0.706 21.739 -0.8912 0.6668 0.9835 +24507TIP3 H228145 9.074 0.569 21.761 0.0165 1.1603 1.5938 +24508TIP3 OH228146 4.392 9.595 19.317 0.3953 0.2618 -0.3368 +24508TIP3 H128147 4.418 9.544 19.241 -3.0251 -0.3565 -1.2573 +24508TIP3 H228148 4.423 9.544 19.392 -0.5546 -1.8400 -1.2940 +24509TIP3 OH228149 0.360 4.154 19.094 -0.7929 -0.5132 -0.2472 +24509TIP3 H128150 0.347 4.241 19.055 0.9437 -0.1405 -0.0777 +24509TIP3 H228151 0.455 4.144 19.098 -0.8131 -0.6536 3.6079 +24510TIP3 OH228152 7.453 6.910 21.212 -0.2415 -0.1032 0.2450 +24510TIP3 H128153 7.366 6.950 21.219 -1.0204 -1.3562 -1.4449 +24510TIP3 H228154 7.449 6.859 21.131 2.1772 0.0052 -0.0161 +24511TIP3 OH228155 4.987 10.557 19.432 -0.2229 0.4532 -0.6375 +24511TIP3 H128156 5.083 10.558 19.430 -0.1801 0.8421 0.7167 +24511TIP3 H228157 4.964 10.616 19.504 -1.4548 -0.4965 -0.2159 +24512TIP3 OH228158 0.132 0.610 4.137 -0.6323 0.2194 0.1363 +24512TIP3 H128159 0.042 0.579 4.134 -1.1249 1.3851 1.4157 +24512TIP3 H228160 0.124 0.706 4.139 0.5614 0.3301 1.3611 +24513TIP3 OH228161 9.193 0.656 2.425 -0.2840 0.2431 -0.4485 +24513TIP3 H128162 9.197 0.560 2.427 -0.2430 0.2636 0.5393 +24513TIP3 H228163 9.246 0.680 2.349 1.5566 -0.4235 0.5622 +24514TIP3 OH228164 6.672 11.417 21.170 -0.3214 -0.3930 0.1623 +24514TIP3 H128165 6.733 11.397 21.241 -1.1489 -0.3576 0.8950 +24514TIP3 H228166 6.610 11.479 21.208 -0.0287 0.6368 -0.9774 +24515TIP3 OH228167 6.058 1.730 20.830 0.4787 -0.3653 -0.4060 +24515TIP3 H128168 6.052 1.659 20.894 -3.9469 0.0105 -0.1052 +24515TIP3 H228169 6.063 1.684 20.745 1.0188 -0.9578 -0.0629 +24516TIP3 OH228170 8.580 1.751 1.063 0.3177 0.0505 -0.7719 +24516TIP3 H128171 8.554 1.721 1.150 1.6885 -0.5856 -0.5462 +24516TIP3 H228172 8.606 1.842 1.075 -2.5821 1.0483 -1.1981 +24517TIP3 OH228173 2.640 7.776 21.218 0.2381 -0.1793 -0.0101 +24517TIP3 H128174 2.558 7.727 21.222 -1.3784 2.1466 -2.1368 +24517TIP3 H228175 2.625 7.852 21.274 0.5866 0.7279 -1.1400 +24518TIP3 OH228176 9.872 11.502 1.808 -0.2888 0.0961 -0.6822 +24518TIP3 H128177 9.813 11.429 1.790 -2.1478 1.5118 -0.6735 +24518TIP3 H228178 9.864 11.518 1.902 1.6946 -0.9434 -0.2926 +24519TIP3 OH228179 9.437 1.665 22.411 -0.0559 -0.4143 -0.5741 +24519TIP3 H128180 9.441 1.738 22.473 -0.1976 0.0578 -1.1098 +24519TIP3 H228181 9.358 1.682 22.360 -0.4574 -1.3044 -0.2684 +24520TIP3 OH228182 2.563 3.604 22.276 -0.3230 0.1731 0.2450 +24520TIP3 H128183 2.643 3.641 22.238 -2.4956 2.8029 -2.1642 +24520TIP3 H228184 2.528 3.674 22.331 -2.5348 0.3809 -1.2974 +24521TIP3 OH228185 4.672 0.791 3.084 -0.0170 -0.5177 -0.5028 +24521TIP3 H128186 4.600 0.756 3.136 0.6871 -1.5548 -0.1949 +24521TIP3 H228187 4.713 0.856 3.141 -0.3900 -0.2970 -0.4830 +24522TIP3 OH228188 11.032 11.147 18.852 -0.3767 -0.4318 -0.1761 +24522TIP3 H128189 11.101 11.127 18.788 0.4070 -1.8154 1.0241 +24522TIP3 H228190 10.954 11.104 18.816 -0.6582 1.1214 -1.5332 +24523TIP3 OH228191 0.358 0.428 2.095 -0.7692 0.2036 -0.3319 +24523TIP3 H128192 0.266 0.410 2.113 -0.5832 -0.6793 -0.1840 +24523TIP3 H228193 0.381 0.500 2.153 -1.9503 2.0184 -2.0078 +24524TIP3 OH228194 3.476 10.101 3.632 -0.2384 -0.1892 0.5727 +24524TIP3 H128195 3.536 10.170 3.605 -1.0978 0.4586 0.2650 +24524TIP3 H228196 3.475 10.106 3.728 1.3686 -1.2436 0.6829 +24525TIP3 OH228197 4.151 4.875 3.476 -0.1964 0.8501 0.3713 +24525TIP3 H128198 4.057 4.865 3.464 -0.0909 -0.4259 0.4378 +24525TIP3 H228199 4.184 4.898 3.390 -0.4406 0.1346 0.0795 +24526TIP3 OH228200 8.797 1.822 2.046 0.5824 -0.3616 0.4890 +24526TIP3 H128201 8.750 1.739 2.047 -2.0697 0.9967 2.4270 +24526TIP3 H228202 8.837 1.826 1.959 -1.8027 -2.2846 -0.8334 +24527TIP3 OH228203 1.452 8.902 20.328 -0.4143 -0.3666 0.4236 +24527TIP3 H128204 1.467 8.872 20.239 -0.1211 0.1171 0.3102 +24527TIP3 H228205 1.527 8.959 20.348 -0.7920 0.0205 0.7592 +24528TIP3 OH228206 7.147 5.615 22.345 -0.2030 0.2759 -0.2143 +24528TIP3 H128207 7.166 5.689 22.402 0.2052 0.3660 -0.4612 +24528TIP3 H228208 7.065 5.579 22.378 0.6048 -0.3897 1.1587 +24529TIP3 OH228209 2.990 0.884 19.401 0.3311 -0.8267 0.2434 +24529TIP3 H128210 2.943 0.891 19.318 -0.6881 0.8260 0.9094 +24529TIP3 H228211 3.004 0.790 19.413 -2.5477 -1.3931 -0.1693 +24530TIP3 OH228212 3.000 0.811 22.370 0.6164 0.8333 -0.1792 +24530TIP3 H128213 2.939 0.882 22.390 -1.1582 -0.3406 -1.1694 +24530TIP3 H228214 3.017 0.820 22.276 -0.8945 -0.9218 -0.6774 +24531TIP3 OH228215 6.741 3.815 22.435 -0.3408 0.4588 -0.3645 +24531TIP3 H128216 6.747 3.910 22.441 3.9048 0.3343 0.8831 +24531TIP3 H228217 6.707 3.787 22.520 -0.8556 0.8183 -0.4519 +24532TIP3 OH228218 7.902 6.048 1.545 -0.1769 -0.2797 -0.2518 +24532TIP3 H128219 7.807 6.037 1.537 -0.4606 -0.1387 2.0875 +24532TIP3 H228220 7.913 6.094 1.628 1.9096 0.6647 -1.0002 +24533TIP3 OH228221 1.023 1.560 1.280 0.2793 -0.4197 0.3388 +24533TIP3 H128222 1.006 1.604 1.197 -0.3765 1.6076 1.4628 +24533TIP3 H228223 1.023 1.631 1.345 1.4950 -1.8329 1.9831 +24534TIP3 OH228224 3.069 5.978 0.612 -0.0020 -0.1594 -0.4166 +24534TIP3 H128225 3.076 5.934 0.528 -2.4479 -0.3291 -0.6157 +24534TIP3 H228226 3.035 5.911 0.671 -0.2391 0.4838 0.1896 +24535TIP3 OH228227 10.705 8.500 2.847 0.0535 0.1287 -0.4562 +24535TIP3 H128228 10.786 8.483 2.800 -0.1051 -0.7902 -0.4289 +24535TIP3 H228229 10.644 8.435 2.813 -0.6593 0.7803 -0.4403 +24536TIP3 OH228230 8.146 4.310 3.220 0.0163 -0.0273 -0.3625 +24536TIP3 H128231 8.149 4.279 3.129 -1.9404 -0.7720 -0.2156 +24536TIP3 H228232 8.098 4.242 3.267 1.0753 0.2959 1.2780 +24537TIP3 OH228233 0.394 1.723 20.749 0.4818 0.2683 -0.1837 +24537TIP3 H128234 0.329 1.697 20.815 1.2211 0.0654 0.4705 +24537TIP3 H228235 0.348 1.788 20.695 -0.1443 0.3991 0.4905 +24538TIP3 OH228236 11.545 10.115 3.621 1.0071 0.2948 -0.2845 +24538TIP3 H128237 11.470 10.167 3.592 0.4131 -1.3731 -1.9333 +24538TIP3 H228238 11.519 10.080 3.706 -0.4275 -0.8249 -1.1428 +24539TIP3 OH228239 11.509 5.494 21.610 -0.0767 -0.6288 -0.3074 +24539TIP3 H128240 11.424 5.475 21.649 -0.9889 0.4964 -1.6430 +24539TIP3 H228241 11.528 5.418 21.555 -1.8459 0.4394 -2.5764 +24540TIP3 OH228242 8.328 3.336 2.287 0.3406 0.1422 0.4267 +24540TIP3 H128243 8.234 3.350 2.292 -0.0489 -1.2616 -1.7443 +24540TIP3 H228244 8.354 3.377 2.204 1.4878 -0.2995 0.5497 +24541TIP3 OH228245 11.105 5.216 0.100 -0.1978 0.5333 -0.0125 +24541TIP3 H128246 11.149 5.146 0.051 -1.1989 -0.3984 0.3779 +24541TIP3 H228247 11.026 5.236 0.048 -0.8698 0.0731 0.8148 +24542TIP3 OH228248 9.500 5.489 0.055 0.1690 -0.4192 -0.4761 +24542TIP3 H128249 9.573 5.429 0.039 -0.2952 -0.9273 -0.7186 +24542TIP3 H228250 9.444 5.443 0.117 -0.5613 -0.5652 -1.2113 +24543TIP3 OH228251 7.009 8.251 0.115 -0.1388 -0.1175 0.0469 +24543TIP3 H128252 7.093 8.216 0.083 -0.4155 -0.5466 -0.2192 +24543TIP3 H228253 6.952 8.174 0.121 0.2089 -0.2559 2.5999 +24544TIP3 OH228254 5.469 10.419 1.836 0.3950 -0.3421 0.3621 +24544TIP3 H128255 5.547 10.383 1.879 -0.5060 -0.7486 1.6985 +24544TIP3 H228256 5.495 10.507 1.810 1.9393 -1.1353 -1.0235 +24545TIP3 OH228257 4.177 4.657 3.148 -0.1836 0.3759 -0.9899 +24545TIP3 H128258 4.091 4.662 3.190 0.2532 -0.6170 0.0616 +24545TIP3 H228259 4.156 4.650 3.054 -1.3419 -1.4440 -0.6553 +24546TIP3 OH228260 5.182 0.522 2.106 -0.8318 0.4089 -0.2711 +24546TIP3 H128261 5.130 0.504 2.185 0.8210 1.6187 1.1633 +24546TIP3 H228262 5.120 0.561 2.045 -2.3747 -1.4345 0.0194 +24547TIP3 OH228263 3.335 0.680 18.216 0.0501 -0.0485 0.4401 +24547TIP3 H128264 3.264 0.643 18.164 -0.1696 -0.0239 0.7251 +24547TIP3 H228265 3.379 0.604 18.254 -1.1262 0.0208 1.9890 +24548TIP3 OH228266 1.209 9.439 21.347 -0.4656 0.1754 -0.3185 +24548TIP3 H128267 1.248 9.356 21.319 0.6905 0.1769 1.2037 +24548TIP3 H228268 1.118 9.434 21.316 0.0429 -0.9063 -1.7312 +24549TIP3 OH228269 8.501 9.458 2.229 0.0323 0.9227 -0.0662 +24549TIP3 H128270 8.439 9.388 2.250 1.0421 -0.1471 -0.5276 +24549TIP3 H228271 8.516 9.449 2.135 2.7229 -0.4558 0.3957 +24550TIP3 OH228272 0.028 5.766 20.062 -0.1922 0.1984 0.0463 +24550TIP3 H128273 -0.043 5.829 20.069 -1.6318 -1.4991 1.6025 +24550TIP3 H228274 0.024 5.734 19.972 -0.2887 1.3230 -0.3589 +24551TIP3 OH228275 8.748 1.180 22.300 0.5849 0.5572 -0.1285 +24551TIP3 H128276 8.775 1.271 22.286 0.2090 0.5024 -1.2618 +24551TIP3 H228277 8.800 1.130 22.238 4.0342 -0.6131 3.3084 +24552TIP3 OH228278 10.624 3.062 20.905 0.4788 -0.1210 0.2344 +24552TIP3 H128279 10.709 3.018 20.910 1.0126 0.9252 0.4325 +24552TIP3 H228280 10.563 3.000 20.947 1.5071 0.0483 2.0941 +24553TIP3 OH228281 0.337 7.242 1.603 -0.2162 -0.3936 0.5043 +24553TIP3 H128282 0.298 7.171 1.654 -0.3460 0.7011 2.0040 +24553TIP3 H228283 0.429 7.219 1.595 -0.6977 -1.9336 -1.1999 +24554TIP3 OH228284 4.965 10.615 1.857 -0.0987 0.0250 0.0052 +24554TIP3 H128285 5.049 10.661 1.870 0.7863 -1.4530 -0.3076 +24554TIP3 H228286 4.920 10.625 1.941 1.3123 -0.9601 0.9273 +24555TIP3 OH228287 6.987 6.286 21.494 -0.4231 0.1406 0.1343 +24555TIP3 H128288 6.897 6.280 21.463 -0.5929 -0.4246 0.7119 +24555TIP3 H228289 7.020 6.197 21.490 0.3090 0.4389 -0.6305 +24556TIP3 OH228290 7.342 3.525 19.866 -0.1602 0.4305 0.6813 +24556TIP3 H128291 7.286 3.450 19.889 -0.4920 1.1853 2.4524 +24556TIP3 H228292 7.430 3.488 19.862 -0.3337 -0.0883 1.4394 +24557TIP3 OH228293 8.382 1.600 21.112 -0.0605 0.0961 -0.1005 +24557TIP3 H128294 8.382 1.664 21.041 -1.8496 0.8664 0.5398 +24557TIP3 H228295 8.425 1.522 21.075 1.3911 1.3419 -1.1550 +24558TIP3 OH228296 9.175 10.266 0.325 -0.1511 0.0062 0.0335 +24558TIP3 H128297 9.190 10.172 0.318 -1.2920 -0.1938 0.0019 +24558TIP3 H228298 9.196 10.287 0.415 1.8452 0.0835 -0.4021 +24559TIP3 OH228299 2.784 0.441 20.063 0.2587 0.0659 0.2760 +24559TIP3 H128300 2.693 0.412 20.056 -0.1601 1.2214 0.6823 +24559TIP3 H228301 2.814 0.404 20.146 0.3794 -0.8791 -0.1800 +24560TIP3 OH228302 0.844 3.766 22.365 -0.2964 0.0549 -0.4199 +24560TIP3 H128303 0.769 3.779 22.308 -0.0227 -2.2815 -1.4102 +24560TIP3 H228304 0.818 3.806 22.448 -1.1306 2.5613 -1.7665 +24561TIP3 OH228305 7.757 6.691 2.334 -0.4269 -0.2631 0.2129 +24561TIP3 H128306 7.786 6.722 2.420 -0.1820 -2.0414 0.8095 +24561TIP3 H228307 7.834 6.648 2.298 -0.2057 1.3513 -1.4006 +24562TIP3 OH228308 5.277 5.784 0.052 -0.1658 0.4958 0.1146 +24562TIP3 H128309 5.279 5.774 -0.043 -0.4475 0.6735 0.0903 +24562TIP3 H228310 5.289 5.695 0.086 2.5206 0.7088 -0.0589 +24563TIP3 OH228311 5.729 3.077 1.371 0.2102 -0.4634 0.0710 +24563TIP3 H128312 5.707 3.122 1.452 -1.3200 -1.7301 0.3948 +24563TIP3 H228313 5.825 3.078 1.369 0.2473 1.8756 0.5465 +24564TIP3 OH228314 2.874 8.591 22.086 0.5352 0.6528 0.2717 +24564TIP3 H128315 2.861 8.650 22.011 2.3632 0.6835 -0.0736 +24564TIP3 H228316 2.794 8.539 22.089 -0.0857 1.4676 -0.9577 +24565TIP3 OH228317 0.382 7.443 2.171 0.2614 -0.0852 0.3993 +24565TIP3 H128318 0.434 7.516 2.140 0.2120 0.3267 1.2433 +24565TIP3 H228319 0.434 7.365 2.152 0.2900 0.1577 -0.5501 +24566TIP3 OH228320 0.876 9.049 21.663 -0.3180 -0.6091 -0.1146 +24566TIP3 H128321 0.824 8.970 21.648 -2.7997 1.1611 -1.6380 +24566TIP3 H228322 0.902 9.043 21.755 -0.8569 -2.9384 -0.0592 +24567TIP3 OH228323 0.288 3.555 1.304 -0.1416 0.2694 -0.2387 +24567TIP3 H128324 0.199 3.576 1.278 -0.8357 -1.1095 0.8962 +24567TIP3 H228325 0.297 3.590 1.392 0.4974 0.5202 -0.3978 +24568TIP3 OH228326 7.044 5.414 2.804 0.0807 -0.1696 0.6364 +24568TIP3 H128327 7.123 5.460 2.775 0.2523 -0.4776 0.6084 +24568TIP3 H228328 6.999 5.389 2.723 -0.2783 0.3958 0.6544 +24569TIP3 OH228329 5.272 11.414 20.656 -0.2150 -0.2674 0.6026 +24569TIP3 H128330 5.368 11.407 20.663 0.0314 1.1885 -0.6992 +24569TIP3 H228331 5.241 11.407 20.746 0.9419 -2.5439 0.8890 +24570TIP3 OH228332 2.317 8.695 1.786 0.0139 0.1009 0.1214 +24570TIP3 H128333 2.307 8.683 1.881 0.6311 -0.0640 0.1676 +24570TIP3 H228334 2.262 8.771 1.766 -0.0161 0.2214 0.6329 +24571TIP3 OH228335 10.844 8.033 2.855 -0.3984 -0.8097 0.2947 +24571TIP3 H128336 10.755 8.001 2.868 -0.5128 -0.3366 0.7195 +24571TIP3 H228337 10.838 8.091 2.779 -0.2870 -1.4213 -0.1826 +24572TIP3 OH228338 6.339 0.898 19.304 -0.3681 0.7709 0.2306 +24572TIP3 H128339 6.308 0.938 19.222 -1.0039 0.0294 0.1020 +24572TIP3 H228340 6.266 0.908 19.365 -0.1656 0.6769 0.4922 +24573TIP3 OH228341 7.002 3.775 21.949 -0.5250 0.0467 0.0692 +24573TIP3 H128342 6.910 3.795 21.934 -0.6437 -0.6791 -0.2138 +24573TIP3 H228343 7.001 3.697 22.005 -0.0812 0.8013 1.1684 +24574TIP3 OH228344 8.926 4.375 19.811 0.7567 -0.1605 0.2666 +24574TIP3 H128345 8.923 4.447 19.874 0.2646 1.0752 -1.0976 +24574TIP3 H228346 8.842 4.330 19.821 -0.3787 1.5182 -1.0984 +24575TIP3 OH228347 2.412 0.172 3.520 0.0422 0.3221 0.4640 +24575TIP3 H128348 2.477 0.164 3.450 -0.0212 0.7481 0.3564 +24575TIP3 H228349 2.408 0.084 3.559 0.7937 0.3266 0.5733 +24576TIP3 OH228350 1.479 8.377 3.058 0.0730 0.3472 -0.1480 +24576TIP3 H128351 1.572 8.376 3.081 -0.3698 0.4153 1.7352 +24576TIP3 H228352 1.446 8.292 3.085 -0.3077 0.0414 -1.4660 +24577TIP3 OH228353 1.334 5.241 0.194 0.0117 0.1867 0.0717 +24577TIP3 H128354 1.409 5.270 0.144 0.5729 -1.5292 -0.1348 +24577TIP3 H228355 1.355 5.265 0.285 -0.2818 1.8104 -0.2470 +24578TIP3 OH228356 8.739 6.536 20.729 -0.1474 0.3536 0.2798 +24578TIP3 H128357 8.733 6.622 20.688 -2.8906 0.5614 0.9475 +24578TIP3 H228358 8.731 6.553 20.823 0.4744 -0.5616 0.5205 +24579TIP3 OH228359 7.438 9.773 3.881 -0.7154 0.2863 -0.1912 +24579TIP3 H128360 7.497 9.839 3.846 1.1710 -1.9968 -1.5393 +24579TIP3 H228361 7.429 9.797 3.974 0.4832 1.9805 -0.4594 +24580TIP3 OH228362 2.736 9.491 19.208 -0.2266 0.3744 0.3039 +24580TIP3 H128363 2.654 9.532 19.182 -0.7330 -0.3210 0.7716 +24580TIP3 H228364 2.748 9.420 19.146 0.2940 0.7890 -0.0796 +24581TIP3 OH228365 4.609 9.298 1.286 -0.7701 -0.8340 -0.2472 +24581TIP3 H128366 4.610 9.206 1.310 -1.2228 -0.5502 0.9172 +24581TIP3 H228367 4.517 9.324 1.291 -0.4178 0.2886 2.0244 +24582TIP3 OH228368 10.009 2.078 21.831 0.0131 0.2243 0.6340 +24582TIP3 H128369 10.091 2.121 21.807 0.4827 0.1269 1.9802 +24582TIP3 H228370 9.953 2.149 21.860 0.2134 0.1107 1.3037 +24583TIP3 OH228371 0.160 8.434 2.732 0.0834 -0.0572 -0.3530 +24583TIP3 H128372 0.207 8.391 2.803 -0.4652 -0.1441 -0.0372 +24583TIP3 H228373 0.210 8.515 2.716 -1.1737 1.2540 1.8724 +24584TIP3 OH228374 4.294 7.488 3.542 0.3078 0.3041 0.0839 +24584TIP3 H128375 4.250 7.419 3.491 -0.2153 -0.3832 1.4256 +24584TIP3 H228376 4.383 7.456 3.553 0.0238 -0.2393 0.8342 +24585TIP3 OH228377 4.074 1.213 2.185 -0.1286 0.2297 0.1140 +24585TIP3 H128378 4.074 1.132 2.236 0.3224 1.0082 1.3847 +24585TIP3 H228379 3.994 1.208 2.132 -0.2068 -0.9503 0.3195 +24586TIP3 OH228380 4.073 6.001 1.158 -0.8569 -0.0886 -0.4024 +24586TIP3 H128381 4.010 6.069 1.183 -1.2296 -0.2208 -0.9763 +24586TIP3 H228382 4.087 6.015 1.064 -0.0808 -0.1052 -0.2976 +24587TIP3 OH228383 8.665 4.440 2.950 -0.0304 0.0467 -0.2636 +24587TIP3 H128384 8.625 4.357 2.977 -1.7233 1.1285 0.7179 +24587TIP3 H228385 8.695 4.479 3.032 -0.0938 0.8169 -0.6024 +24588TIP3 OH228386 11.326 8.659 1.331 0.5372 0.0064 -0.2143 +24588TIP3 H128387 11.271 8.717 1.383 0.0066 -1.0100 0.3826 +24588TIP3 H228388 11.403 8.712 1.308 0.1596 0.8655 0.4883 +24589TIP3 OH228389 2.178 5.341 21.351 0.1670 -0.3430 -0.3763 +24589TIP3 H128390 2.135 5.288 21.283 -1.8472 0.1412 0.4554 +24589TIP3 H228391 2.189 5.281 21.425 0.2767 -0.2639 -0.3280 +24590TIP3 OH228392 11.576 1.489 20.968 0.1269 -0.3972 -0.3616 +24590TIP3 H128393 11.538 1.555 20.911 1.9338 1.8369 0.8697 +24590TIP3 H228394 11.502 1.451 21.014 -0.9005 1.7541 -0.1363 +24591TIP3 OH228395 3.700 7.310 3.827 -0.6340 -0.6946 -0.1865 +24591TIP3 H128396 3.611 7.343 3.815 -0.6765 -0.1734 1.3090 +24591TIP3 H228397 3.717 7.258 3.749 -1.3793 1.1003 -1.6125 +24592TIP3 OH228398 6.981 11.294 3.944 -0.8636 0.0859 -0.2036 +24592TIP3 H128399 6.944 11.263 4.027 -1.6411 -1.8369 -1.2118 +24592TIP3 H228400 6.907 11.294 3.884 0.3183 -1.9021 -1.7607 +24593TIP3 OH228401 11.554 1.231 19.693 0.5408 0.0095 0.0781 +24593TIP3 H128402 11.507 1.214 19.612 -1.5668 -1.6212 1.5438 +24593TIP3 H228403 11.549 1.327 19.703 -3.1955 -0.0727 0.4580 +24594TIP3 OH228404 6.254 2.289 21.603 0.2212 -0.3010 -0.2958 +24594TIP3 H128405 6.283 2.381 21.598 1.7991 -0.7778 -0.6553 +24594TIP3 H228406 6.335 2.240 21.616 -0.7774 -1.5349 1.5323 +24595TIP3 OH228407 5.565 10.821 18.886 -0.3753 -0.4064 0.1162 +24595TIP3 H128408 5.633 10.760 18.916 -1.5147 -1.9197 -0.2464 +24595TIP3 H228409 5.607 10.871 18.816 0.7069 -0.4868 0.6817 +24596TIP3 OH228410 7.981 4.845 0.253 0.2553 -0.0892 0.1023 +24596TIP3 H128411 7.940 4.775 0.304 0.1341 -0.5340 -0.5941 +24596TIP3 H228412 7.920 4.860 0.180 -0.0461 1.2042 0.6071 +24597TIP3 OH228413 4.958 3.736 2.743 -0.6697 -0.4110 0.0408 +24597TIP3 H128414 4.883 3.708 2.796 -1.2131 2.5412 1.0217 +24597TIP3 H228415 4.956 3.832 2.747 2.5602 -0.1914 -0.7784 +24598TIP3 OH228416 1.010 10.684 1.740 0.7402 -0.0183 -0.4885 +24598TIP3 H128417 1.035 10.681 1.647 -0.5945 0.4181 -0.8862 +24598TIP3 H228418 1.066 10.618 1.781 2.6318 1.0169 -1.2568 +24599TIP3 OH228419 3.070 0.252 21.692 0.2427 -0.1005 -0.1861 +24599TIP3 H128420 3.113 0.335 21.713 0.7661 -0.0473 -1.3919 +24599TIP3 H228421 3.142 0.192 21.674 -0.1504 -0.3052 -1.1354 +24600TIP3 OH228422 8.241 4.859 2.250 -0.1261 0.3122 -0.0145 +24600TIP3 H128423 8.305 4.931 2.254 0.3322 0.0582 -2.0648 +24600TIP3 H228424 8.288 4.783 2.285 0.3734 0.3451 -0.6074 +24601TIP3 OH228425 1.727 4.799 0.249 0.0756 -0.0231 0.8650 +24601TIP3 H128426 1.803 4.742 0.246 -0.3481 -0.5676 0.3645 +24601TIP3 H228427 1.752 4.875 0.196 0.5821 0.1958 1.4097 +24602TIP3 OH228428 3.495 9.655 18.962 0.1858 0.0929 -0.4823 +24602TIP3 H128429 3.450 9.581 18.919 -1.3223 0.0196 1.1087 +24602TIP3 H228430 3.436 9.729 18.948 -1.6830 -0.4029 3.3172 +24603TIP3 OH228431 7.736 0.823 19.157 -0.1947 -0.7223 -0.8277 +24603TIP3 H128432 7.682 0.862 19.225 0.4919 0.1780 -0.7875 +24603TIP3 H228433 7.754 0.894 19.096 -0.7584 -1.5031 -1.9442 +24604TIP3 OH228434 1.943 1.259 1.101 -0.3287 -0.2933 0.5987 +24604TIP3 H128435 1.884 1.240 1.029 -0.8405 -0.3004 1.0132 +24604TIP3 H228436 1.966 1.352 1.089 -1.0866 -0.0609 0.9043 +24605TIP3 OH228437 6.029 3.600 2.119 -0.1125 0.7136 -0.0692 +24605TIP3 H128438 6.102 3.643 2.164 0.6909 -0.1421 -0.5136 +24605TIP3 H228439 5.953 3.653 2.141 0.6165 1.5469 0.5304 +24606TIP3 OH228440 6.916 4.455 22.400 -0.5563 -0.1198 -0.2059 +24606TIP3 H128441 6.837 4.439 22.350 -2.5093 1.7564 2.0417 +24606TIP3 H228442 6.913 4.549 22.420 2.0821 -0.0477 0.2412 +24607TIP3 OH228443 8.582 7.547 20.550 0.3571 0.2089 0.1805 +24607TIP3 H128444 8.578 7.497 20.469 -2.4277 -0.6368 0.7238 +24607TIP3 H228445 8.564 7.637 20.525 -0.3975 -0.0352 -0.1532 +24608TIP3 OH228446 8.445 5.369 1.374 0.1306 0.4547 -0.0801 +24608TIP3 H128447 8.362 5.412 1.352 -0.5427 0.0143 1.5080 +24608TIP3 H228448 8.475 5.332 1.291 -2.6571 -1.7678 -0.2607 +24609TIP3 OH228449 8.401 6.044 1.475 -0.4550 -0.3530 0.6205 +24609TIP3 H128450 8.439 5.984 1.410 2.3517 0.9170 0.9514 +24609TIP3 H228451 8.433 6.011 1.559 -1.4564 -0.1455 1.1012 +24610TIP3 OH228452 1.560 10.690 22.466 -0.5678 0.2344 -0.1024 +24610TIP3 H128453 1.592 10.611 22.511 1.6247 0.1095 -1.6942 +24610TIP3 H228454 1.549 10.754 22.536 0.8914 -0.5119 0.8726 +24611TIP3 OH228455 1.163 0.553 2.435 0.1461 0.1008 0.2590 +24611TIP3 H128456 1.179 0.552 2.340 -1.2599 -0.3646 0.0025 +24611TIP3 H228457 1.235 0.605 2.471 0.8567 0.0517 -1.0305 +24612TIP3 OH228458 11.039 1.926 3.891 0.2437 0.0164 -0.1043 +24612TIP3 H128459 11.024 1.834 3.912 -0.1770 0.5700 2.2634 +24612TIP3 H228460 11.120 1.948 3.936 0.5895 0.7056 -1.0333 +24613TIP3 OH228461 7.252 0.878 1.005 -0.0417 -0.5511 0.3532 +24613TIP3 H128462 7.228 0.874 0.913 1.2885 -1.8155 0.0077 +24613TIP3 H228463 7.225 0.793 1.040 1.6516 -1.0841 0.4876 +24614TIP3 OH228464 8.836 2.222 0.256 0.5571 0.4800 0.7366 +24614TIP3 H128465 8.928 2.231 0.280 -0.1037 2.2149 2.9478 +24614TIP3 H228466 8.806 2.312 0.240 -0.7924 -0.0390 0.1638 +24615TIP3 OH228467 1.674 6.790 1.521 0.5255 0.2272 0.1094 +24615TIP3 H128468 1.739 6.851 1.487 0.0437 0.9283 0.3988 +24615TIP3 H228469 1.608 6.784 1.452 0.7828 -0.3017 -0.0910 +24616TIP3 OH228470 0.347 5.779 20.581 -0.0270 -0.4725 -0.1077 +24616TIP3 H128471 0.369 5.847 20.645 0.2572 -0.1763 -0.5157 +24616TIP3 H228472 0.269 5.813 20.536 1.2096 0.4733 -1.6070 +24617TIP3 OH228473 6.650 6.161 0.047 0.4978 0.1744 0.2534 +24617TIP3 H128474 6.587 6.191 -0.019 -1.3577 -0.3455 1.7021 +24617TIP3 H228475 6.703 6.239 0.066 -0.7441 1.0901 0.1032 +24618TIP3 OH228476 6.082 0.088 2.611 -0.1987 0.2666 0.3096 +24618TIP3 H128477 6.079 0.028 2.686 -0.2311 -0.2952 -0.1320 +24618TIP3 H228478 6.052 0.172 2.646 -0.2905 -0.0093 0.9074 +24619TIP3 OH228479 9.508 4.666 20.914 -0.5386 -0.3796 -0.4352 +24619TIP3 H128480 9.440 4.707 20.861 -1.6369 -2.5804 -0.8423 +24619TIP3 H228481 9.569 4.629 20.851 -0.5157 -0.8899 -0.1178 +24620TIP3 OH228482 9.130 9.297 22.250 -0.1908 -0.4494 0.0965 +24620TIP3 H128483 9.137 9.374 22.195 0.1558 -0.3294 0.3081 +24620TIP3 H228484 9.099 9.228 22.191 0.7567 -0.4763 -0.3870 +24621TIP3 OH228485 7.296 5.561 20.015 0.3257 0.0054 0.2683 +24621TIP3 H128486 7.323 5.648 20.046 1.9582 -0.2096 -0.4280 +24621TIP3 H228487 7.247 5.524 20.087 0.3405 1.1754 0.9094 +24622TIP3 OH228488 2.659 5.248 20.129 0.0342 0.0207 0.5648 +24622TIP3 H128489 2.703 5.325 20.164 1.0783 -0.5510 0.5522 +24622TIP3 H228490 2.610 5.213 20.204 -3.7843 2.8464 -0.2942 +24623TIP3 OH228491 4.040 10.314 0.589 -0.3741 0.1265 0.1480 +24623TIP3 H128492 4.038 10.375 0.515 -1.3283 -0.7185 -0.5427 +24623TIP3 H228493 3.962 10.260 0.578 1.0368 -2.0191 0.0918 +24624TIP3 OH228494 9.160 5.149 21.388 0.2659 0.2067 0.0966 +24624TIP3 H128495 9.074 5.162 21.427 0.3698 -1.0945 0.8227 +24624TIP3 H228496 9.211 5.226 21.416 0.3700 -0.7023 2.7388 +24625TIP3 OH228497 1.035 2.489 3.459 -0.2790 0.2539 -0.0377 +24625TIP3 H128498 1.051 2.440 3.541 -0.2128 -0.1381 -0.2803 +24625TIP3 H228499 1.118 2.533 3.442 0.6407 -1.8034 -1.3085 +24626TIP3 OH228500 9.661 10.709 2.558 0.3183 -0.4336 -0.6102 +24626TIP3 H128501 9.649 10.802 2.579 0.6288 -0.6800 0.7535 +24626TIP3 H228502 9.656 10.705 2.462 -0.0358 0.9336 -0.6662 +24627TIP3 OH228503 10.601 10.376 22.514 -0.1371 0.2230 0.1605 +24627TIP3 H128504 10.663 10.310 22.483 0.1889 1.3624 -1.7436 +24627TIP3 H228505 10.528 10.325 22.550 1.7715 -1.1430 2.3219 +24628TIP3 OH228506 11.369 1.672 2.424 -0.7249 -0.1999 0.3308 +24628TIP3 H128507 11.281 1.634 2.418 0.1190 -2.2248 -0.1752 +24628TIP3 H228508 11.427 1.596 2.431 1.0234 1.0658 0.1914 +24629TIP3 OH228509 10.471 10.551 3.506 0.6347 0.6475 -0.4130 +24629TIP3 H128510 10.407 10.622 3.510 -0.5942 -0.4597 0.2771 +24629TIP3 H228511 10.459 10.503 3.588 2.9837 0.9011 0.1536 +24630TIP3 OH228512 2.136 9.426 0.989 0.2753 0.0952 0.6324 +24630TIP3 H128513 2.203 9.399 1.051 0.3078 1.2193 1.1029 +24630TIP3 H228514 2.093 9.344 0.963 1.2167 -0.5354 1.0147 +24631TIP3 OH228515 1.114 0.917 0.138 -0.2415 0.0643 0.5653 +24631TIP3 H128516 1.149 0.855 0.074 0.3352 2.0070 -1.1265 +24631TIP3 H228517 1.021 0.925 0.115 0.2802 1.9907 -1.2683 +24632TIP3 OH228518 3.503 1.322 20.456 0.4544 -0.3606 0.6245 +24632TIP3 H128519 3.477 1.414 20.448 -0.6656 -0.6923 0.3019 +24632TIP3 H228520 3.555 1.305 20.378 0.4346 -0.0794 0.5501 +24633TIP3 OH228521 10.222 8.196 1.441 -0.2405 -0.0642 0.1687 +24633TIP3 H128522 10.274 8.173 1.519 -0.7853 1.6994 1.1090 +24633TIP3 H228523 10.132 8.193 1.472 -0.4384 0.9956 -0.2974 +24634TIP3 OH228524 11.303 4.206 22.046 0.1150 -0.5604 -0.3393 +24634TIP3 H128525 11.266 4.118 22.034 0.1080 -1.0354 2.4778 +24634TIP3 H228526 11.398 4.193 22.046 0.1089 -0.7552 0.8934 +24635TIP3 OH228527 9.697 11.305 20.015 0.0173 -0.1995 0.0875 +24635TIP3 H128528 9.650 11.278 19.936 2.1505 0.0348 -1.3382 +24635TIP3 H228529 9.768 11.240 20.024 -0.2226 -0.2653 1.8739 +24636TIP3 OH228530 6.615 9.042 18.619 0.3275 -0.6596 -0.2100 +24636TIP3 H128531 6.646 8.952 18.628 -0.1806 -0.9251 -1.0347 +24636TIP3 H228532 6.524 9.040 18.648 0.2073 -0.4884 -0.5645 +24637TIP3 OH228533 6.354 0.053 19.159 -0.2177 0.6884 -0.3255 +24637TIP3 H128534 6.372 0.114 19.087 1.8311 0.4814 -0.0486 +24637TIP3 H228535 6.384 0.100 19.238 0.2028 -0.1757 0.0392 +24638TIP3 OH228536 4.944 8.584 19.250 -0.1275 0.3838 0.2260 +24638TIP3 H128537 4.992 8.509 19.286 1.1716 1.5754 1.0637 +24638TIP3 H228538 4.869 8.595 19.308 -2.2385 -2.1915 -1.7279 +24639TIP3 OH228539 1.262 8.128 20.572 -0.0091 -0.4751 -0.3389 +24639TIP3 H128540 1.204 8.092 20.505 -1.2652 -0.5986 0.7657 +24639TIP3 H228541 1.337 8.070 20.573 -0.2657 -0.8396 -1.1858 +24640TIP3 OH228542 10.699 2.466 20.594 0.7233 0.5916 -0.5010 +24640TIP3 H128543 10.775 2.457 20.536 1.1825 1.2932 -0.0221 +24640TIP3 H228544 10.660 2.550 20.570 0.2094 0.3273 -0.6044 +24641TIP3 OH228545 4.560 2.391 20.305 0.2126 0.0676 0.1641 +24641TIP3 H128546 4.503 2.404 20.380 1.6351 0.8965 1.1479 +24641TIP3 H228547 4.578 2.480 20.273 -0.3531 -0.2738 -1.1519 +24642TIP3 OH228548 2.716 4.017 3.289 0.2680 -0.0738 -0.1756 +24642TIP3 H128549 2.719 4.098 3.237 0.5279 0.3045 0.4219 +24642TIP3 H228550 2.794 4.021 3.344 -1.1064 0.5952 1.8334 +24643TIP3 OH228551 7.310 5.389 1.070 0.5192 0.5128 0.0771 +24643TIP3 H128552 7.325 5.432 1.154 -1.8409 1.8755 -0.1088 +24643TIP3 H228553 7.335 5.455 1.005 -0.8139 0.7328 -0.2345 +24644TIP3 OH228554 0.450 2.183 22.344 -0.2521 0.1210 0.2780 +24644TIP3 H128555 0.360 2.155 22.357 0.6707 -4.4877 -1.4552 +24644TIP3 H228556 0.462 2.187 22.250 1.3534 0.8774 0.4660 +24645TIP3 OH228557 11.287 2.701 21.879 0.3691 -0.6326 -0.1364 +24645TIP3 H128558 11.279 2.660 21.965 -0.9118 -1.4857 -0.6308 +24645TIP3 H228559 11.232 2.647 21.822 -0.1801 0.9255 -1.1353 +24646TIP3 OH228560 2.801 9.715 1.334 -0.0570 0.2337 -0.3755 +24646TIP3 H128561 2.716 9.673 1.345 -1.5723 3.5214 2.0916 +24646TIP3 H228562 2.788 9.779 1.263 0.7132 0.0703 -0.6835 +24647TIP3 OH228563 0.911 10.912 0.153 -0.0290 -0.2661 0.2450 +24647TIP3 H128564 0.901 10.861 0.233 0.2980 -0.6255 0.0620 +24647TIP3 H228565 0.997 10.887 0.119 0.3720 0.8133 0.4344 +24648TIP3 OH228566 10.601 6.924 1.739 -0.0273 0.0481 0.1525 +24648TIP3 H128567 10.598 6.884 1.826 -1.2116 -0.1905 0.0159 +24648TIP3 H228568 10.548 6.867 1.684 1.8894 -0.6114 -1.1040 +24649TIP3 OH228569 4.885 2.706 3.204 0.5342 -0.5453 -0.4027 +24649TIP3 H128570 4.897 2.624 3.154 0.6489 -0.1371 -1.0568 +24649TIP3 H228571 4.964 2.756 3.185 -0.7584 0.9232 -2.3389 +24650TIP3 OH228572 4.831 11.272 0.955 -0.5556 0.0006 -0.4985 +24650TIP3 H128573 4.772 11.339 0.990 -1.5452 -0.4948 -1.1390 +24650TIP3 H228574 4.915 11.288 0.997 -1.0488 0.9940 0.1334 +24651TIP3 OH228575 2.036 10.265 0.251 -0.4454 0.4634 -0.5263 +24651TIP3 H128576 2.098 10.303 0.313 -1.2142 0.0645 0.5229 +24651TIP3 H228577 2.089 10.241 0.175 0.7779 -0.3166 0.5317 +24652TIP3 OH228578 3.756 1.894 1.214 0.6080 -0.1665 0.1730 +24652TIP3 H128579 3.696 1.866 1.283 1.6801 -0.7560 0.9197 +24652TIP3 H228580 3.838 1.912 1.261 0.5899 2.1581 -0.5833 +24653TIP3 OH228581 11.227 1.564 21.509 -1.1579 -0.2435 -0.2800 +24653TIP3 H128582 11.179 1.544 21.589 -1.2112 1.9279 0.2791 +24653TIP3 H228583 11.316 1.532 21.526 -1.0771 0.5127 0.7985 +24654TIP3 OH228584 8.892 3.308 0.560 0.2506 0.0868 0.4369 +24654TIP3 H128585 8.960 3.362 0.599 -1.2032 0.6099 2.3799 +24654TIP3 H228586 8.916 3.218 0.585 1.1703 0.0528 -0.4652 +24655TIP3 OH228587 6.184 1.583 2.123 0.1028 0.1874 -0.0016 +24655TIP3 H128588 6.262 1.541 2.087 0.6505 0.9018 0.3398 +24655TIP3 H228589 6.148 1.518 2.184 0.6399 0.0023 0.1256 +24656TIP3 OH228590 11.159 8.185 1.310 -0.4078 0.4764 -0.1867 +24656TIP3 H128591 11.182 8.124 1.240 -0.7198 -1.7147 1.5010 +24656TIP3 H228592 11.202 8.150 1.388 0.0953 2.9277 0.7385 +24657TIP3 OH228593 8.208 5.498 20.395 -0.3883 -0.2988 0.0374 +24657TIP3 H128594 8.246 5.429 20.340 -2.2022 -0.2038 -1.4450 +24657TIP3 H228595 8.140 5.537 20.340 -0.6143 1.4924 1.4979 +24658TIP3 OH228596 10.810 1.522 1.142 0.0311 0.0144 -0.3680 +24658TIP3 H128597 10.725 1.556 1.170 0.0881 1.1242 -1.4459 +24658TIP3 H228598 10.827 1.448 1.200 -0.1893 1.6902 1.9850 +24659TIP3 OH228599 1.121 11.042 21.916 -0.5377 -0.2803 0.0527 +24659TIP3 H128600 1.211 11.011 21.905 -0.0802 1.0777 -0.1688 +24659TIP3 H228601 1.129 11.136 21.932 -1.9048 -0.1861 0.3427 +24660TIP3 OH228602 5.388 2.006 2.937 0.3883 -0.0458 0.0916 +24660TIP3 H128603 5.348 1.931 2.982 -1.2441 0.8238 0.1559 +24660TIP3 H228604 5.402 1.975 2.848 -1.8252 0.0409 -0.3448 +24661TIP3 OH228605 4.555 7.515 0.219 0.6114 -0.3310 0.3522 +24661TIP3 H128606 4.488 7.493 0.284 0.3322 -0.8576 -0.1098 +24661TIP3 H228607 4.588 7.600 0.247 -2.6828 1.7159 -1.2510 +24662TIP3 OH228608 9.721 0.643 0.214 0.9821 -0.1062 -0.9962 +24662TIP3 H128609 9.750 0.726 0.175 0.2445 -0.0632 -1.4641 +24662TIP3 H228610 9.626 0.653 0.222 0.9642 -0.6672 -0.4710 +24663TIP3 OH228611 5.600 5.035 2.006 -0.0119 -0.1770 0.0810 +24663TIP3 H128612 5.551 5.092 1.947 -0.6764 -0.3884 0.4244 +24663TIP3 H228613 5.601 4.950 1.962 -0.2394 -0.2568 0.2310 +24664TIP3 OH228614 0.979 1.682 1.712 0.5646 0.7353 -0.0338 +24664TIP3 H128615 1.018 1.660 1.797 -0.0749 -0.5285 -0.0401 +24664TIP3 H228616 0.885 1.687 1.729 0.1602 -1.7584 -1.0338 +24665TIP3 OH228617 9.413 10.835 21.699 0.1658 -0.5202 -0.2823 +24665TIP3 H128618 9.349 10.902 21.674 -0.5294 -1.7206 -1.9319 +24665TIP3 H228619 9.498 10.873 21.677 -0.2361 -0.2582 -1.4560 +24666TIP3 OH228620 7.568 10.245 1.719 0.2114 -0.5124 -0.0478 +24666TIP3 H128621 7.607 10.324 1.756 0.4473 -0.9383 0.6338 +24666TIP3 H228622 7.643 10.192 1.692 0.0763 -0.8488 0.2384 +24667TIP3 OH228623 3.687 6.596 21.857 0.6106 0.1348 -0.4230 +24667TIP3 H128624 3.631 6.552 21.920 1.9797 -2.4497 -0.8559 +24667TIP3 H228625 3.628 6.626 21.788 -0.3884 -1.5857 -0.3607 +24668TIP3 OH228626 6.870 1.862 19.262 0.9806 0.1236 -0.1413 +24668TIP3 H128627 6.893 1.770 19.274 -0.0806 -0.1907 -0.4122 +24668TIP3 H228628 6.923 1.890 19.187 2.4818 0.1876 0.9177 +24669TIP3 OH228629 4.582 7.358 3.575 0.2222 0.1691 -0.3129 +24669TIP3 H128630 4.675 7.335 3.568 0.9852 3.2048 -1.9435 +24669TIP3 H228631 4.536 7.279 3.545 2.2411 -1.3256 0.2844 +24670TIP3 OH228632 0.848 8.516 20.965 -0.1206 0.4190 -0.5001 +24670TIP3 H128633 0.844 8.590 20.905 -1.8283 0.8535 0.1129 +24670TIP3 H228634 0.823 8.552 21.051 -3.1640 -1.1877 -0.5681 +24671TIP3 OH228635 5.113 3.965 1.729 0.2640 0.1452 -0.3290 +24671TIP3 H128636 5.064 3.902 1.783 -1.0008 0.5080 -1.0037 +24671TIP3 H228637 5.121 3.921 1.644 1.0709 0.1212 -0.2422 +24672TIP3 OH228638 6.820 9.891 3.004 0.4440 0.6309 0.8631 +24672TIP3 H128639 6.857 9.979 2.994 -0.8588 1.1044 -0.0209 +24672TIP3 H228640 6.884 9.833 2.963 0.2882 1.4177 -0.5557 +24673TIP3 OH228641 4.671 2.215 0.924 0.0464 0.1496 -0.2670 +24673TIP3 H128642 4.735 2.207 0.995 -0.0710 -0.9987 -0.2763 +24673TIP3 H228643 4.593 2.252 0.967 -0.3262 -1.3666 0.4183 +24674TIP3 OH228644 0.678 4.093 1.667 -0.2923 0.0853 0.0907 +24674TIP3 H128645 0.605 4.034 1.689 -1.0302 0.2266 -1.7544 +24674TIP3 H228646 0.739 4.083 1.740 -1.1638 -1.6896 0.6596 +24675TIP3 OH228647 0.078 9.254 1.144 0.9749 -0.5359 0.4773 +24675TIP3 H128648 0.047 9.313 1.075 -0.1275 0.0772 1.4526 +24675TIP3 H228649 0.026 9.175 1.133 -0.7739 0.3456 1.8641 +24676TIP3 OH228650 1.889 1.316 2.847 0.0709 -0.2731 -0.1271 +24676TIP3 H128651 1.888 1.239 2.903 -0.2642 -0.4926 -0.4369 +24676TIP3 H228652 1.903 1.389 2.907 0.9125 -0.6144 0.1146 +24677TIP3 OH228653 8.443 9.310 1.735 -0.6294 -0.6145 0.2570 +24677TIP3 H128654 8.526 9.277 1.701 0.0864 -0.4285 1.7568 +24677TIP3 H228655 8.399 9.233 1.769 -1.5135 -0.8595 -1.3417 +24678TIP3 OH228656 4.813 10.696 0.818 0.4270 -0.2147 0.1292 +24678TIP3 H128657 4.730 10.731 0.849 2.2374 4.0466 1.0087 +24678TIP3 H228658 4.814 10.715 0.725 0.5323 0.1191 0.1952 +24679TIP3 OH228659 2.948 10.495 1.170 0.4007 0.0662 0.2968 +24679TIP3 H128660 3.024 10.546 1.142 0.9535 -1.6965 -1.6510 +24679TIP3 H228661 2.984 10.414 1.204 -0.5214 -1.7181 -2.5866 +24680TIP3 OH228662 2.012 0.692 2.368 0.3646 0.3925 0.3765 +24680TIP3 H128663 2.032 0.686 2.461 1.4172 0.1368 0.1385 +24680TIP3 H228664 2.069 0.627 2.327 1.4911 1.9974 -0.6900 +24681TIP3 OH228665 1.871 2.702 20.137 0.1788 -0.3165 0.1075 +24681TIP3 H128666 1.943 2.762 20.118 -0.0378 0.4081 1.4371 +24681TIP3 H228667 1.915 2.622 20.167 0.4464 -0.1898 0.0650 +24682TIP3 OH228668 5.316 7.652 0.375 0.2877 -0.0391 -0.1356 +24682TIP3 H128669 5.411 7.644 0.364 0.2648 0.3545 -0.6781 +24682TIP3 H228670 5.281 7.645 0.286 -0.3321 -1.8392 0.2037 +24683TIP3 OH228671 8.676 8.225 19.764 -0.6181 -0.6812 -1.0924 +24683TIP3 H128672 8.660 8.131 19.758 -0.9475 -1.0009 2.5317 +24683TIP3 H228673 8.588 8.263 19.773 -0.3873 -0.2725 -0.5129 +24684TIP3 OH228674 8.059 4.665 0.591 -0.2098 -0.3569 0.0193 +24684TIP3 H128675 8.113 4.706 0.659 -1.0173 0.0913 0.4055 +24684TIP3 H228676 8.119 4.650 0.518 0.8786 -1.6488 1.1353 +24685TIP3 OH228677 7.253 5.480 3.084 0.4616 0.0005 -0.4625 +24685TIP3 H128678 7.222 5.562 3.121 0.8611 0.6184 -1.4362 +24685TIP3 H228679 7.250 5.494 2.989 0.3794 -1.1717 -0.6544 +24686TIP3 OH228680 1.115 4.685 1.345 0.1535 0.7502 -0.5869 +24686TIP3 H128681 1.150 4.613 1.398 -0.1497 -0.1245 -1.5335 +24686TIP3 H228682 1.040 4.647 1.299 -0.5337 1.9169 -0.4739 +24687TIP3 OH228683 2.156 1.577 18.431 0.2720 -0.1827 0.3119 +24687TIP3 H128684 2.131 1.509 18.494 1.6283 -0.5000 0.5490 +24687TIP3 H228685 2.104 1.559 18.354 0.9723 -1.8405 0.1877 +24688TIP3 OH228686 6.673 11.274 1.708 0.7047 0.7723 0.0592 +24688TIP3 H128687 6.657 11.196 1.655 1.8933 -0.8433 1.9278 +24688TIP3 H228688 6.763 11.300 1.687 1.3555 -0.1594 1.5211 +24689TIP3 OH228689 8.947 2.574 21.647 -0.3107 -0.0821 0.2425 +24689TIP3 H128690 8.891 2.650 21.662 1.6666 1.0359 2.3110 +24689TIP3 H228691 8.995 2.561 21.728 1.4395 -1.8636 -0.9600 +24690TIP3 OH228692 9.967 7.334 19.217 0.5148 -0.1325 0.4080 +24690TIP3 H128693 10.035 7.397 19.195 1.7796 -1.3669 0.6569 +24690TIP3 H228694 9.936 7.302 19.132 1.4222 -0.7604 0.2968 +24691TIP3 OH228695 6.245 10.215 1.715 -0.4228 0.2043 0.1398 +24691TIP3 H128696 6.267 10.177 1.800 -1.3219 0.4202 0.4832 +24691TIP3 H228697 6.250 10.142 1.654 -1.1696 -0.2751 0.6259 +24692TIP3 OH228698 4.960 2.449 1.169 -0.0751 0.4780 0.0822 +24692TIP3 H128699 4.892 2.394 1.130 -0.6505 1.9798 -1.1720 +24692TIP3 H228700 5.037 2.393 1.172 -1.2417 -1.1543 1.1970 +24693TIP3 OH228701 3.229 10.623 0.696 0.3392 0.7505 0.0570 +24693TIP3 H128702 3.183 10.660 0.621 0.4511 -2.0980 -1.6023 +24693TIP3 H228703 3.273 10.697 0.737 -1.2031 2.6963 -1.6158 +24694TIP3 OH228704 7.795 5.000 0.476 -0.3257 0.0605 0.1905 +24694TIP3 H128705 7.808 4.906 0.463 -1.5939 -0.1993 0.6480 +24694TIP3 H228706 7.736 5.006 0.552 -0.7894 1.1898 -0.2356 +24695TIP3 OH228707 0.335 3.232 20.569 -0.1039 -0.0182 -0.0329 +24695TIP3 H128708 0.405 3.297 20.568 -0.0715 -0.0319 -1.7217 +24695TIP3 H228709 0.321 3.213 20.661 1.0862 1.0935 0.4038 +24696TIP3 OH228710 9.676 8.110 21.190 -0.2404 -0.1478 -0.1691 +24696TIP3 H128711 9.633 8.072 21.113 1.0666 -0.9675 -0.5326 +24696TIP3 H228712 9.765 8.074 21.187 -0.2547 -0.4561 1.9086 +24697TIP3 OH228713 6.028 0.923 19.289 -0.0359 -0.3328 -0.1100 +24697TIP3 H128714 6.086 0.941 19.216 -1.4367 1.3280 -0.8847 +24697TIP3 H228715 6.037 0.829 19.305 2.4414 -0.2329 -0.4939 +24698TIP3 OH228716 1.716 7.680 20.019 0.1742 -0.3980 0.2881 +24698TIP3 H128717 1.643 7.734 20.051 -0.9042 0.0314 -2.5529 +24698TIP3 H228718 1.761 7.736 19.956 -0.2297 -2.3038 -1.8412 +24699TIP3 OH228719 2.010 9.179 2.265 0.0544 -0.2843 0.2262 +24699TIP3 H128720 2.070 9.250 2.242 -0.9752 0.6956 0.4600 +24699TIP3 H228721 2.067 9.110 2.299 1.0430 0.6176 0.4661 +24700TIP3 OH228722 1.730 2.858 2.451 0.1538 -0.2167 -0.5532 +24700TIP3 H128723 1.698 2.768 2.459 -0.6090 0.1542 1.1778 +24700TIP3 H228724 1.659 2.905 2.407 -0.9049 0.1586 1.4087 +24701TIP3 OH228725 8.433 2.817 1.621 0.6491 -0.5366 -0.4193 +24701TIP3 H128726 8.459 2.786 1.534 -0.0313 1.2727 -1.3229 +24701TIP3 H228727 8.430 2.912 1.613 1.1958 -0.2645 1.7962 +24702TIP3 OH228728 0.590 1.593 1.711 0.7770 -0.3494 -0.6346 +24702TIP3 H128729 0.657 1.630 1.767 -1.4322 2.4839 0.3777 +24702TIP3 H228730 0.541 1.669 1.679 -0.7333 -2.1507 -2.9229 +24703TIP3 OH228731 0.365 10.980 3.173 0.1614 0.0491 0.5568 +24703TIP3 H128732 0.451 11.020 3.159 -0.3889 0.6384 -1.5081 +24703TIP3 H228733 0.384 10.896 3.214 1.5812 0.8579 1.6706 +24704TIP3 OH228734 4.828 1.817 2.555 0.3402 0.1283 -0.8889 +24704TIP3 H128735 4.733 1.812 2.567 0.1210 0.1548 -2.3303 +24704TIP3 H228736 4.844 1.908 2.532 0.6630 0.0466 -0.9874 +24705TIP3 OH228737 1.050 3.991 0.662 0.3142 0.4915 0.1005 +24705TIP3 H128738 1.105 4.028 0.731 1.4115 -1.7647 0.5225 +24705TIP3 H228739 0.990 3.933 0.708 -0.5862 0.8161 -0.6403 +24706TIP3 OH228740 5.860 3.003 2.680 0.2789 0.2655 -0.3277 +24706TIP3 H128741 5.939 2.951 2.700 -0.5413 -1.3112 -1.0195 +24706TIP3 H228742 5.883 3.052 2.601 0.1493 -1.2233 -1.3250 +24707TIP3 OH228743 4.125 9.161 1.518 0.5986 0.1289 0.1190 +24707TIP3 H128744 4.154 9.252 1.532 -0.5760 0.4083 0.8476 +24707TIP3 H228745 4.105 9.157 1.424 0.0800 0.7984 0.1936 +24708TIP3 OH228746 4.778 10.791 1.703 0.2408 0.6137 0.7504 +24708TIP3 H128747 4.854 10.848 1.710 0.1705 0.6121 1.6724 +24708TIP3 H228748 4.811 10.703 1.722 -0.2169 0.7970 2.5402 +24709TIP3 OH228749 3.185 10.303 1.976 -0.4095 0.4491 -0.1996 +24709TIP3 H128750 3.180 10.227 1.918 -2.2810 -0.1102 0.6239 +24709TIP3 H228751 3.110 10.357 1.951 -1.3371 0.1347 1.7275 +24710TIP3 OH228752 0.388 2.282 18.850 -0.5101 -0.0836 0.1824 +24710TIP3 H128753 0.429 2.196 18.837 0.0199 0.3814 -1.3612 +24710TIP3 H228754 0.397 2.298 18.944 2.3328 -0.2890 0.0337 +24711TIP3 OH228755 7.069 2.062 0.240 0.0987 -0.4928 0.0204 +24711TIP3 H128756 7.074 2.022 0.327 0.2259 -1.8124 -0.5727 +24711TIP3 H228757 7.149 2.113 0.232 1.9045 -3.2261 -0.6491 +24712TIP3 OH228758 9.030 0.440 1.420 -0.1836 0.2973 -0.1780 +24712TIP3 H128759 9.100 0.395 1.374 0.1875 0.7883 -0.0911 +24712TIP3 H228760 9.064 0.527 1.438 0.8452 -0.7099 3.6080 +24713TIP3 OH228761 10.826 3.307 3.765 0.3766 0.3974 -0.5712 +24713TIP3 H128762 10.908 3.343 3.733 0.3675 0.1098 -0.9213 +24713TIP3 H228763 10.792 3.255 3.692 1.4173 -2.0498 0.6108 +24714TIP3 OH228764 8.613 8.055 1.430 -0.4833 0.1281 0.4294 +24714TIP3 H128765 8.615 8.128 1.492 -0.3360 -0.4197 1.0842 +24714TIP3 H228766 8.554 8.084 1.361 -1.0753 0.5485 1.0947 +24715TIP3 OH228767 0.495 5.357 22.023 0.2851 0.7154 0.1841 +24715TIP3 H128768 0.451 5.314 22.095 0.5681 -1.0480 -0.6468 +24715TIP3 H228769 0.441 5.338 21.946 1.0824 0.7398 -0.4111 +24716TIP3 OH228770 6.577 9.883 18.801 -0.1643 -0.0886 0.3887 +24716TIP3 H128771 6.594 9.976 18.815 1.2732 -0.3911 0.7834 +24716TIP3 H228772 6.529 9.880 18.719 -0.6917 1.0318 0.6339 +24717TIP3 OH228773 1.051 8.438 19.569 0.4498 0.6745 0.1143 +24717TIP3 H128774 1.033 8.367 19.630 -0.0714 -1.9166 -2.8033 +24717TIP3 H228775 1.146 8.448 19.571 0.4755 0.3451 0.9956 +24718TIP3 OH228776 2.098 5.398 2.968 -0.1773 0.0088 -0.1469 +24718TIP3 H128777 2.016 5.367 3.005 -0.4567 -0.0176 -0.7713 +24718TIP3 H228778 2.165 5.340 3.005 -0.2191 1.0115 1.6191 +24719TIP3 OH228779 3.556 9.174 18.725 -0.4993 -0.8135 0.0142 +24719TIP3 H128780 3.470 9.150 18.693 -1.3181 2.3305 -0.4866 +24719TIP3 H228781 3.541 9.204 18.815 0.2611 -1.1977 0.2838 +24720TIP3 OH228782 8.460 0.621 22.054 -0.2011 0.3896 -0.5720 +24720TIP3 H128783 8.484 0.676 21.979 -0.7995 0.0149 -1.0542 +24720TIP3 H228784 8.543 0.602 22.098 0.0035 1.7178 -0.3635 +24721TIP3 OH228785 3.127 2.676 1.270 0.8133 -0.6022 -0.5380 +24721TIP3 H128786 3.106 2.760 1.312 1.8289 0.2023 -1.5586 +24721TIP3 H228787 3.136 2.697 1.177 1.3823 -1.7860 -0.7730 +24722TIP3 OH228788 6.191 4.635 20.930 0.3123 0.1791 -0.1195 +24722TIP3 H128789 6.271 4.665 20.888 0.9073 -2.6314 -1.1886 +24722TIP3 H228790 6.201 4.661 21.022 1.8664 0.9623 -0.4749 +24723TIP3 OH228791 7.580 4.284 3.211 -0.1779 -0.0961 0.6801 +24723TIP3 H128792 7.656 4.302 3.266 0.5632 -1.2377 0.0764 +24723TIP3 H228793 7.604 4.206 3.161 -1.0871 0.5122 -0.7810 +24724TIP3 OH228794 2.728 10.308 21.739 -0.0833 -0.2849 0.6310 +24724TIP3 H128795 2.644 10.325 21.695 -0.1541 1.3239 1.3098 +24724TIP3 H228796 2.760 10.395 21.763 1.7781 -0.8797 0.4195 +24725TIP3 OH228797 1.749 2.149 1.842 0.1682 0.3616 0.9870 +24725TIP3 H128798 1.764 2.084 1.911 0.6266 0.9080 1.4116 +24725TIP3 H228799 1.761 2.100 1.761 2.3550 0.2773 1.2870 +24726TIP3 OH228800 9.278 2.326 2.546 -0.0922 0.3928 -0.2896 +24726TIP3 H128801 9.210 2.393 2.556 -0.7885 -0.0768 -1.6588 +24726TIP3 H228802 9.232 2.243 2.552 0.6881 0.0224 0.8327 +24727TIP3 OH228803 10.707 1.757 1.298 0.1426 -0.3981 -0.2728 +24727TIP3 H128804 10.763 1.691 1.340 0.0672 -0.3852 -0.1504 +24727TIP3 H228805 10.675 1.810 1.371 1.1853 0.5388 -0.4814 +24728TIP3 OH228806 5.417 4.344 1.744 -0.3324 -0.0655 0.5445 +24728TIP3 H128807 5.415 4.250 1.760 0.1288 -0.3195 -0.7923 +24728TIP3 H228808 5.494 4.375 1.791 -1.5011 -0.0004 2.5620 +24729TIP3 OH228809 0.282 8.878 21.778 0.4297 0.1028 0.0009 +24729TIP3 H128810 0.242 8.794 21.796 0.5609 -0.0501 -0.4042 +24729TIP3 H228811 0.375 8.858 21.762 1.0063 0.6308 2.3992 +24730TIP3 OH228812 1.258 11.102 21.381 0.1453 0.5953 0.4676 +24730TIP3 H128813 1.252 11.149 21.298 -0.0986 1.1180 0.7714 +24730TIP3 H228814 1.172 11.115 21.421 -0.5584 -1.5667 -0.1898 +24731TIP3 OH228815 7.691 5.072 21.601 -0.2684 -0.1149 0.3334 +24731TIP3 H128816 7.784 5.061 21.618 -0.3233 -0.7439 0.2730 +24731TIP3 H228817 7.686 5.129 21.525 0.0511 0.2820 0.6073 +24732TIP3 OH228818 10.986 11.251 0.663 -0.1274 -0.0716 -0.3001 +24732TIP3 H128819 11.044 11.187 0.705 0.2788 -0.6542 -1.6937 +24732TIP3 H228820 10.898 11.220 0.682 0.0650 -0.9320 -0.7693 +24733TIP3 OH228821 4.386 2.852 0.026 0.0472 -0.3056 -0.2832 +24733TIP3 H128822 4.316 2.791 0.050 -0.1211 -0.1238 -0.3056 +24733TIP3 H228823 4.391 2.913 0.099 -0.6848 0.4430 -0.8429 +24734TIP3 OH228824 10.196 2.985 2.152 0.5075 -0.3970 -0.3255 +24734TIP3 H128825 10.248 3.038 2.212 -0.5681 -0.0687 0.3505 +24734TIP3 H228826 10.115 3.035 2.140 0.6619 -0.4797 -2.0253 +24735TIP3 OH228827 10.536 6.943 18.707 0.4521 0.4482 -0.5992 +24735TIP3 H128828 10.480 6.894 18.648 -0.0357 -1.3278 1.2347 +24735TIP3 H228829 10.623 6.904 18.696 0.1334 -0.6710 0.6094 +24736TIP3 OH228830 10.981 10.044 0.707 -0.0707 -0.4130 -0.0783 +24736TIP3 H128831 11.016 9.965 0.666 1.5221 0.0410 0.3220 +24736TIP3 H228832 11.059 10.093 0.734 -1.0253 1.2072 -0.1491 +24737TIP3 OH228833 9.604 7.419 21.969 -0.2308 0.1386 -0.7649 +24737TIP3 H128834 9.683 7.396 22.017 -0.5444 -0.2306 -0.4224 +24737TIP3 H228835 9.543 7.450 22.035 -0.0476 1.3411 -1.1434 +24738TIP3 OH228836 10.614 1.383 1.797 0.6513 0.5323 -0.2598 +24738TIP3 H128837 10.648 1.340 1.875 -0.1433 0.1266 -0.1251 +24738TIP3 H228838 10.561 1.456 1.831 1.0895 0.9475 -0.4536 +24739TIP3 OH228839 1.381 8.492 3.274 0.1504 0.0300 -0.2561 +24739TIP3 H128840 1.408 8.426 3.210 -1.2282 0.3786 -1.2660 +24739TIP3 H228841 1.337 8.442 3.343 2.0525 -0.3955 0.7128 +24740TIP3 OH228842 8.546 0.024 2.857 -0.2267 0.3597 -0.2728 +24740TIP3 H128843 8.606 -0.018 2.918 0.1863 0.2155 -0.7668 +24740TIP3 H228844 8.599 0.090 2.813 -0.7455 1.0646 0.1414 +24741TIP3 OH228845 6.607 3.010 2.868 -0.0365 0.4802 0.5060 +24741TIP3 H128846 6.522 3.040 2.836 -0.4753 -0.6942 0.4965 +24741TIP3 H228847 6.654 2.983 2.789 -0.3902 -0.6226 0.6472 +24742TIP3 OH228848 10.580 8.192 21.778 -0.1009 -0.3751 0.1000 +24742TIP3 H128849 10.492 8.224 21.794 0.3560 0.6483 0.6242 +24742TIP3 H228850 10.605 8.231 21.694 0.6987 1.2312 1.0458 +24743TIP3 OH228851 9.561 0.138 19.723 -0.1450 -0.3080 0.1349 +24743TIP3 H128852 9.496 0.207 19.741 -0.7734 -0.4315 -1.4800 +24743TIP3 H228853 9.588 0.108 19.810 -0.6338 1.2427 0.8803 +24744TIP3 OH228854 9.665 11.548 1.508 0.2581 0.0702 0.1176 +24744TIP3 H128855 9.729 11.482 1.481 0.2946 0.3281 -0.4431 +24744TIP3 H228856 9.580 11.513 1.479 -0.0565 -0.9039 2.0184 +24745TIP3 OH228857 8.039 10.998 18.882 -0.6619 0.5879 -0.2352 +24745TIP3 H128858 8.054 10.915 18.928 2.4712 0.3214 -1.4583 +24745TIP3 H228859 8.041 10.975 18.789 -1.6612 1.7965 -0.5762 +24746TIP3 OH228860 2.520 1.265 0.652 -0.0218 -0.2693 -0.6999 +24746TIP3 H128861 2.465 1.296 0.581 0.4755 -0.8861 -1.3601 +24746TIP3 H228862 2.525 1.170 0.641 -0.6799 -0.4977 0.6919 +24747TIP3 OH228863 9.938 7.979 21.189 0.4701 0.1375 0.2682 +24747TIP3 H128864 9.962 7.915 21.123 -1.0185 1.8957 -2.1116 +24747TIP3 H228865 9.906 7.927 21.263 0.9302 -1.8667 -0.8866 +24748TIP3 OH228866 4.232 9.215 0.343 0.5664 -0.3905 -0.3932 +24748TIP3 H128867 4.170 9.237 0.412 0.3910 -0.6619 -0.4614 +24748TIP3 H228868 4.287 9.146 0.380 -0.1442 -1.2186 -0.8466 +24749TIP3 OH228869 3.754 2.532 20.335 0.0216 0.5121 0.7299 +24749TIP3 H128870 3.782 2.473 20.405 0.3120 0.0914 0.2647 +24749TIP3 H228871 3.812 2.608 20.344 2.4008 -0.9133 -1.0704 +24750TIP3 OH228872 2.361 2.569 3.213 0.5045 0.1196 -0.3331 +24750TIP3 H128873 2.403 2.516 3.281 0.5138 -1.2424 -1.3556 +24750TIP3 H228874 2.287 2.611 3.258 0.9830 -0.1171 0.6973 +24751TIP3 OH228875 8.467 3.296 19.022 0.4602 -0.1392 0.3343 +24751TIP3 H128876 8.545 3.291 18.966 -1.0006 0.8671 -1.9117 +24751TIP3 H228877 8.395 3.270 18.966 -1.1069 0.9359 1.7548 +24752TIP3 OH228878 4.057 8.049 0.046 -0.0334 -0.0395 -0.6898 +24752TIP3 H128879 4.050 8.054 -0.049 -0.2013 0.2295 -0.6659 +24752TIP3 H228880 4.111 8.124 0.070 1.2779 -0.9600 -0.6950 +24753TIP3 OH228881 0.358 10.893 20.427 -0.3076 0.5233 -0.4290 +24753TIP3 H128882 0.332 10.811 20.469 -1.4191 0.8415 -0.4617 +24753TIP3 H228883 0.454 10.891 20.426 -0.2762 0.0643 1.2289 +24754TIP3 OH228884 5.201 0.013 1.032 -0.0326 -0.3296 0.0267 +24754TIP3 H128885 5.149 0.078 0.985 0.3286 -0.6382 -0.8314 +24754TIP3 H228886 5.246 -0.036 0.963 1.3259 -0.1253 0.7273 +24755TIP3 OH228887 3.521 8.884 2.071 0.7577 -0.4958 0.4098 +24755TIP3 H128888 3.452 8.922 2.124 -0.2420 -1.2286 -0.3142 +24755TIP3 H228889 3.490 8.895 1.980 0.2962 -3.1198 0.1667 +24756TIP3 OH228890 3.117 2.261 21.113 0.0407 -0.7583 0.5506 +24756TIP3 H128891 3.166 2.233 21.036 1.8506 -0.6443 1.6109 +24756TIP3 H228892 3.025 2.261 21.084 0.6876 -0.1994 -1.7576 +24757TIP3 OH228893 9.219 10.840 1.972 -0.1198 -0.5375 -0.2098 +24757TIP3 H128894 9.264 10.909 1.922 -1.9516 0.1311 -1.0344 +24757TIP3 H228895 9.280 10.766 1.972 0.3207 -0.2490 -2.7077 +24758TIP3 OH228896 5.262 5.711 2.037 0.2561 -0.4085 0.0420 +24758TIP3 H128897 5.292 5.711 1.946 0.3547 -0.3747 0.0739 +24758TIP3 H228898 5.214 5.629 2.047 -1.5287 0.5006 -0.6175 +24759TIP3 OH228899 4.067 3.385 2.843 0.1272 0.1186 0.1410 +24759TIP3 H128900 4.003 3.372 2.913 -0.1392 1.0797 0.0906 +24759TIP3 H228901 4.079 3.298 2.805 -1.0356 -0.1106 0.2584 +24760TIP3 OH228902 2.626 0.081 18.929 -0.1270 0.2599 -0.2871 +24760TIP3 H128903 2.577 0.011 18.885 -0.6572 0.4052 0.0536 +24760TIP3 H228904 2.699 0.037 18.971 -1.5251 -0.4073 1.5679 +24761TIP3 OH228905 7.210 10.327 1.509 -0.2387 0.8344 -0.3280 +24761TIP3 H128906 7.241 10.418 1.511 -0.5353 0.9447 1.4119 +24761TIP3 H228907 7.114 10.334 1.510 -0.2996 0.5805 1.8013 +24762TIP3 OH228908 0.582 1.915 3.750 -0.4420 0.3198 0.2873 +24762TIP3 H128909 0.566 1.958 3.665 0.5361 -0.0189 -0.0775 +24762TIP3 H228910 0.497 1.878 3.774 -0.7286 0.3983 -0.5574 +24763TIP3 OH228911 9.138 1.079 21.210 0.7271 0.4416 -0.4674 +24763TIP3 H128912 9.074 1.059 21.143 0.7492 0.0149 -0.3632 +24763TIP3 H228913 9.217 1.105 21.161 0.7897 -0.0081 -0.6078 +24764TIP3 OH228914 2.625 1.948 0.964 0.5098 0.1437 -0.0176 +24764TIP3 H128915 2.654 1.858 0.980 1.9649 0.5637 -0.1382 +24764TIP3 H228916 2.633 1.992 1.049 1.0905 0.4878 -0.2428 +24765TIP3 OH228917 2.712 0.277 0.202 0.1241 -0.6168 0.4114 +24765TIP3 H128918 2.637 0.297 0.147 -0.5483 0.3155 1.6074 +24765TIP3 H228919 2.778 0.343 0.178 -0.7479 0.8352 1.7580 +24766TIP3 OH228920 8.661 11.503 1.124 -0.3054 0.1174 0.3979 +24766TIP3 H128921 8.736 11.459 1.084 -1.3400 -0.0681 -1.4284 +24766TIP3 H228922 8.584 11.456 1.090 -1.2909 0.7563 1.6493 +24767TIP3 OH228923 10.362 11.237 3.505 0.0744 -0.1958 0.4375 +24767TIP3 H128924 10.324 11.150 3.496 -0.9224 0.3416 -0.8726 +24767TIP3 H228925 10.356 11.276 3.417 2.2883 0.4984 0.5225 +24768TIP3 OH228926 2.481 7.705 20.361 0.1887 -0.1967 -0.6828 +24768TIP3 H128927 2.492 7.747 20.447 0.4972 0.9180 -1.2461 +24768TIP3 H228928 2.567 7.666 20.343 -0.5822 -2.7475 0.6496 +24769TIP3 OH228929 4.006 1.147 2.639 -0.6696 0.8591 0.5015 +24769TIP3 H128930 3.940 1.214 2.657 -3.1387 -0.5801 -2.2617 +24769TIP3 H228931 4.067 1.190 2.579 -1.8424 0.9395 -0.6953 +24770TIP3 OH228932 3.388 2.983 20.916 0.0678 -0.0232 -0.0445 +24770TIP3 H128933 3.320 2.963 20.981 0.4859 0.5612 0.5894 +24770TIP3 H228934 3.348 2.962 20.832 -0.6411 -0.3807 0.3716 +24771TIP3 OH228935 4.609 2.786 22.366 0.1290 -0.2613 -0.2560 +24771TIP3 H128936 4.613 2.863 22.309 -2.0685 -0.1524 -0.3491 +24771TIP3 H228937 4.536 2.804 22.426 0.9246 -1.3682 1.0977 +24772TIP3 OH228938 0.254 5.491 1.716 -0.1144 -0.5355 -0.1915 +24772TIP3 H128939 0.330 5.446 1.678 -0.7244 -1.3658 -0.4522 +24772TIP3 H228940 0.178 5.448 1.677 -0.7438 1.3955 -1.2574 +24773TIP3 OH228941 1.712 5.948 20.755 0.3962 0.2267 0.2020 +24773TIP3 H128942 1.630 5.900 20.747 1.1332 -1.0453 -0.1295 +24773TIP3 H228943 1.689 6.028 20.802 -1.0547 -0.0085 -0.0599 +24774TIP3 OH228944 8.215 1.976 2.999 -0.0137 -0.0085 0.0630 +24774TIP3 H128945 8.225 2.046 3.063 -2.0641 -0.0291 0.4857 +24774TIP3 H228946 8.129 1.992 2.959 -1.4701 -3.3023 1.5436 +24775TIP3 OH228947 3.005 11.469 1.791 0.6786 -0.7888 0.1552 +24775TIP3 H128948 3.086 11.425 1.767 -0.0587 -1.8561 -0.4513 +24775TIP3 H228949 2.940 11.435 1.730 -0.5232 -1.0116 1.4947 +24776TIP3 OH228950 7.713 2.853 4.217 0.0988 0.5675 0.3591 +24776TIP3 H128951 7.802 2.819 4.222 -0.2023 -0.1591 0.9693 +24776TIP3 H228952 7.668 2.793 4.157 -0.0214 0.8446 0.1687 +24777TIP3 OH228953 0.440 2.115 1.346 -0.4078 -0.2556 -0.3141 +24777TIP3 H128954 0.458 2.187 1.407 0.9385 -2.5084 2.2055 +24777TIP3 H228955 0.523 2.101 1.301 -0.3956 -0.7317 -0.1539 +24778TIP3 OH228956 8.820 2.097 21.465 0.4087 -0.7366 0.0819 +24778TIP3 H128957 8.888 2.148 21.421 0.0232 -0.1482 0.1533 +24778TIP3 H228958 8.813 2.136 21.552 -0.2574 -0.5496 -0.0441 +24779TIP3 OH228959 9.053 0.416 2.946 0.2362 -0.5923 0.1685 +24779TIP3 H128960 9.033 0.391 3.036 1.0589 -1.3136 0.1699 +24779TIP3 H228961 9.149 0.426 2.944 0.1867 -0.1270 -0.5133 +24780TIP3 OH228962 0.378 9.897 0.154 -0.5743 0.0711 -0.2354 +24780TIP3 H128963 0.346 9.820 0.106 -0.0007 0.4417 -1.2382 +24780TIP3 H228964 0.470 9.879 0.169 -0.4662 0.5075 -0.3717 +24781TIP3 OH228965 9.358 2.916 1.768 -0.3214 -0.0899 -0.1495 +24781TIP3 H128966 9.320 2.952 1.848 0.6582 1.5237 -0.3624 +24781TIP3 H228967 9.311 2.834 1.753 -0.9648 -0.0940 1.7092 +24782TIP3 OH228968 8.943 0.087 18.361 0.3295 -0.5825 0.0661 +24782TIP3 H128969 8.965 0.010 18.309 -2.1941 -1.3169 -0.0836 +24782TIP3 H228970 8.848 0.094 18.353 0.1550 0.8677 2.3971 +24783TIP3 OH228971 8.998 7.464 20.846 -0.2972 -0.5155 -0.4398 +24783TIP3 H128972 8.959 7.544 20.812 0.9122 0.2402 -0.1088 +24783TIP3 H228973 9.075 7.493 20.894 -1.7365 -1.5563 2.7257 +24784TIP3 OH228974 1.472 9.171 1.399 0.5000 -0.1863 -0.2122 +24784TIP3 H128975 1.519 9.251 1.376 2.0167 -0.7756 0.6958 +24784TIP3 H228976 1.392 9.201 1.441 -0.6476 0.8687 -2.8924 +24785TIP3 OH228977 1.872 1.865 21.126 0.3653 -0.5125 -0.1238 +24785TIP3 H128978 1.813 1.798 21.092 -0.5495 -0.2569 0.9240 +24785TIP3 H228979 1.956 1.846 21.083 -0.0888 -1.7820 -0.5147 +24786TIP3 OH228980 8.108 2.812 21.497 0.3472 0.1532 -0.4135 +24786TIP3 H128981 8.192 2.803 21.541 0.8003 1.6618 -0.9103 +24786TIP3 H228982 8.109 2.744 21.429 0.3825 -1.0065 0.6996 +24787TIP3 OH228983 4.321 10.775 0.767 0.0791 -0.1709 0.3993 +24787TIP3 H128984 4.255 10.796 0.833 -0.0723 -0.6546 0.4020 +24787TIP3 H228985 4.313 10.845 0.702 -0.4015 -0.1964 0.4266 +24788TIP3 OH228986 0.652 1.374 2.439 -0.4305 -0.1177 -0.5035 +24788TIP3 H128987 0.678 1.323 2.362 -1.9235 -2.6814 0.5671 +24788TIP3 H228988 0.731 1.379 2.492 0.0289 -0.3821 -1.1479 +24789TIP3 OH228989 0.715 7.433 3.467 -0.4952 0.2976 0.1275 +24789TIP3 H128990 0.750 7.509 3.514 0.7508 -0.0334 -0.2398 +24789TIP3 H228991 0.791 7.378 3.450 -1.0380 0.0071 -1.5563 +24790TIP3 OH228992 10.249 6.916 0.358 -0.5142 0.5884 -0.2166 +24790TIP3 H128993 10.235 6.947 0.448 -1.3112 1.2019 -0.5462 +24790TIP3 H228994 10.248 6.820 0.366 -1.2420 0.6277 0.3419 +24791TIP3 OH228995 0.717 4.778 21.342 0.5547 -0.1329 -0.2744 +24791TIP3 H128996 0.775 4.791 21.268 0.1665 0.4908 -0.4722 +24791TIP3 H228997 0.709 4.864 21.383 0.5987 -0.4229 0.3713 +24792TIP3 OH228998 0.206 0.967 4.417 0.2244 0.2984 -0.3736 +24792TIP3 H128999 0.187 1.056 4.387 -0.8437 0.0537 -0.4539 +24792TIP3 H229000 0.234 0.920 4.338 -0.3145 0.2684 -0.5499 +24793TIP3 OH229001 0.392 10.029 2.310 0.5522 -0.1467 -0.4825 +24793TIP3 H129002 0.395 9.986 2.396 0.6975 -0.1980 -0.5137 +24793TIP3 H229003 0.374 9.958 2.248 -0.6448 0.0450 -0.3778 +24794TIP3 OH229004 9.372 4.181 3.688 -0.1387 0.2287 0.1994 +24794TIP3 H129005 9.443 4.124 3.719 0.2836 0.4637 -0.3142 +24794TIP3 H229006 9.297 4.157 3.742 0.2160 -0.3300 0.4597 +24795TIP3 OH229007 9.715 2.898 2.545 0.2089 0.5962 -0.4091 +24795TIP3 H129008 9.714 2.816 2.495 -1.0685 0.7120 -0.6190 +24795TIP3 H229009 9.623 2.916 2.563 0.2323 3.0745 -2.1728 +24796TIP3 OH229010 5.999 3.423 0.635 -0.0638 0.4050 0.2211 +24796TIP3 H129011 6.025 3.356 0.571 1.2088 2.0261 -1.0632 +24796TIP3 H229012 6.082 3.454 0.671 -0.6774 0.8105 1.3175 +24797TIP3 OH229013 0.157 0.977 4.686 0.2268 -0.3183 -0.2124 +24797TIP3 H129014 0.249 0.981 4.710 -0.1378 -1.0287 1.4865 +24797TIP3 H229015 0.156 0.939 4.598 1.6389 2.1512 -1.3940 +24798TIP3 OH229016 9.197 3.448 0.255 0.0314 -0.1292 0.4172 +24798TIP3 H129017 9.276 3.502 0.269 0.5641 -0.8109 0.0966 +24798TIP3 H229018 9.130 3.491 0.308 1.2041 -0.8511 2.6544 +24799TIP3 OH229019 11.282 0.385 3.535 0.5023 0.4412 0.0395 +24799TIP3 H129020 11.236 0.444 3.594 0.1606 -1.6727 2.0091 +24799TIP3 H229021 11.355 0.437 3.501 -0.8200 2.5087 0.2388 +24800TIP3 OH229022 8.815 11.466 0.329 -0.1273 0.4156 0.1841 +24800TIP3 H129023 8.758 11.407 0.280 -0.9698 0.9597 0.4814 +24800TIP3 H229024 8.876 11.408 0.375 1.0706 -0.0869 -1.9136 +24801TIP3 OH229025 10.682 10.288 4.089 0.1093 -0.2633 0.2453 +24801TIP3 H129026 10.647 10.358 4.144 0.1239 0.9542 -1.2353 +24801TIP3 H229027 10.776 10.288 4.106 0.1286 0.1792 0.1411 +24802TIP3 OH229028 3.633 0.509 1.174 -0.6599 0.1560 0.5261 +24802TIP3 H129029 3.712 0.460 1.153 1.2885 3.9082 -1.8700 +24802TIP3 H229030 3.646 0.540 1.263 0.2148 0.1164 0.4137 +24803TIP3 OH229031 1.980 7.498 1.557 0.8177 0.4275 -0.3186 +24803TIP3 H129032 2.001 7.496 1.463 -0.5876 2.6503 -0.7477 +24803TIP3 H229033 2.003 7.586 1.585 -1.9114 0.9598 0.5656 +24804TIP3 OH229034 0.795 10.153 -0.032 0.0768 -0.2255 -0.2085 +24804TIP3 H129035 0.818 10.114 0.053 -0.7156 0.4708 0.3411 +24804TIP3 H229036 0.711 10.197 -0.016 0.9844 1.8090 -0.7582 +24805TIP3 OH229037 5.181 4.368 21.210 -0.4376 0.1196 0.9434 +24805TIP3 H129038 5.205 4.445 21.159 0.8657 -1.5422 -1.0777 +24805TIP3 H229039 5.098 4.339 21.173 0.0216 -0.5165 0.3795 +24806TIP3 OH229040 7.447 11.507 19.005 -0.4750 0.3211 -0.0006 +24806TIP3 H129041 7.488 11.462 19.079 -0.0352 0.1998 -0.3139 +24806TIP3 H229042 7.516 11.561 18.968 -0.3124 -0.6178 -1.1246 +24807TIP3 OH229043 11.162 7.865 19.593 0.0184 0.5776 0.1593 +24807TIP3 H129044 11.245 7.847 19.550 -0.2634 0.0797 -0.1812 +24807TIP3 H229045 11.103 7.797 19.561 -0.9906 1.9191 -0.9306 +24808TIP3 OH229046 5.498 4.048 1.269 0.3104 1.1723 0.2357 +24808TIP3 H129047 5.562 4.116 1.290 0.0801 1.3560 0.3470 +24808TIP3 H229048 5.420 4.072 1.318 -0.6634 2.3138 -1.7492 +24809TIP3 OH229049 3.893 4.809 21.523 0.4399 -0.2017 0.1484 +24809TIP3 H129050 3.903 4.835 21.614 -0.7811 -0.9426 0.5197 +24809TIP3 H229051 3.898 4.713 21.525 -1.0329 -0.3213 -0.3342 +24810TIP3 OH229052 0.165 0.639 1.313 0.1591 -0.2605 0.0719 +24810TIP3 H129053 0.203 0.642 1.225 -0.0376 1.5214 0.0072 +24810TIP3 H229054 0.105 0.564 1.310 1.1968 -1.0826 -0.8508 +24811TIP3 OH229055 3.650 0.879 1.705 -0.3771 -0.1203 -0.1107 +24811TIP3 H129056 3.645 0.875 1.610 1.8714 0.1956 -0.2944 +24811TIP3 H229057 3.726 0.826 1.728 0.4128 1.5308 1.3144 +24812TIP3 OH229058 1.343 1.789 19.995 -0.0058 0.4285 0.2506 +24812TIP3 H129059 1.279 1.819 19.930 0.8479 1.0815 -0.3128 +24812TIP3 H229060 1.291 1.772 20.073 -0.6488 3.0002 0.4855 +24813TIP3 OH229061 1.638 1.732 4.139 -0.7168 0.2207 0.9395 +24813TIP3 H129062 1.620 1.652 4.088 -0.9649 1.3777 -0.8908 +24813TIP3 H229063 1.553 1.759 4.173 -0.8524 0.4189 0.4467 +24814TIP3 OH229064 7.462 1.033 2.103 0.2415 -0.1950 0.0917 +24814TIP3 H129065 7.456 0.997 2.192 0.7870 -0.4209 0.0440 +24814TIP3 H229066 7.538 0.989 2.065 0.1787 0.1097 -0.3928 +24815TIP3 OH229067 9.160 9.693 21.855 0.1300 0.1722 0.1357 +24815TIP3 H129068 9.202 9.777 21.870 2.7151 -1.2048 1.1694 +24815TIP3 H229069 9.198 9.661 21.774 -0.1322 -0.3971 0.2315 +24816TIP3 OH229070 0.787 1.432 0.984 0.2506 -0.7233 0.5343 +24816TIP3 H129071 0.773 1.358 0.925 1.8156 -1.2189 0.7461 +24816TIP3 H229072 0.816 1.392 1.066 -0.4836 0.0437 1.1744 +24817TIP3 OH229073 0.322 4.497 1.993 0.0429 0.4957 -0.8548 +24817TIP3 H129074 0.286 4.413 2.022 0.9692 -0.3407 -2.0615 +24817TIP3 H229075 0.393 4.515 2.054 -1.4365 1.4867 0.6971 +24818TIP3 OH229076 0.023 6.700 2.353 0.3480 0.2910 -0.2715 +24818TIP3 H129077 -0.024 6.691 2.436 1.2102 0.1438 0.2091 +24818TIP3 H229078 0.026 6.611 2.317 -0.9256 0.5020 -0.9882 +24819TIP3 OH229079 9.652 5.754 19.448 -0.0585 0.1753 0.1490 +24819TIP3 H129080 9.686 5.811 19.516 2.5210 -2.3663 1.1961 +24819TIP3 H229081 9.593 5.694 19.493 0.1468 -0.2996 -0.2001 +24820TIP3 OH229082 8.725 7.226 1.879 0.4158 -0.3463 0.1349 +24820TIP3 H129083 8.702 7.176 1.800 -1.1549 0.5608 -0.0371 +24820TIP3 H229084 8.817 7.249 1.868 1.1257 -2.9318 0.0953 +24821TIP3 OH229085 3.141 3.062 3.839 0.1838 0.1184 -0.4429 +24821TIP3 H129086 3.172 3.017 3.760 2.9129 2.0790 -0.6155 +24821TIP3 H229087 3.199 3.031 3.909 0.2798 1.2273 -0.0099 +24822TIP3 OH229088 9.664 0.086 19.332 -0.1099 -0.1792 -0.0993 +24822TIP3 H129089 9.636 0.031 19.259 0.1431 -0.2760 -0.1265 +24822TIP3 H229090 9.633 0.039 19.410 1.0859 -0.9555 -0.0672 +24823TIP3 OH229091 1.299 1.179 2.606 0.0509 0.3018 -0.7487 +24823TIP3 H129092 1.305 1.105 2.666 -1.0596 0.2742 -0.6557 +24823TIP3 H229093 1.276 1.140 2.521 -0.7122 0.5374 -0.6612 +24824TIP3 OH229094 11.036 2.207 1.112 0.1531 0.0963 -0.3998 +24824TIP3 H129095 11.016 2.295 1.145 1.8554 1.3825 -2.4826 +24824TIP3 H229096 11.131 2.207 1.100 0.3959 -2.5743 0.8291 +24825TIP3 OH229097 6.925 2.153 2.012 -0.1742 0.4970 0.0390 +24825TIP3 H129098 6.944 2.243 1.984 1.3841 0.4602 0.8730 +24825TIP3 H229099 6.862 2.162 2.083 0.6273 0.9974 0.6930 +24826TIP3 OH229100 10.638 7.650 2.871 0.0887 -0.2318 0.7910 +24826TIP3 H129101 10.648 7.725 2.930 0.1654 0.6292 -0.2819 +24826TIP3 H229102 10.663 7.684 2.785 0.2977 -1.5435 0.3078 +24827TIP3 OH229103 8.335 1.849 0.844 -0.3904 -0.6099 -0.1871 +24827TIP3 H129104 8.266 1.845 0.779 -1.4698 -1.0013 0.9357 +24827TIP3 H229105 8.416 1.859 0.794 -1.2237 -0.5105 -1.5403 +24828TIP3 OH229106 2.427 3.343 20.516 -0.3736 0.6786 0.7759 +24828TIP3 H129107 2.401 3.370 20.427 0.8279 -0.3688 0.0690 +24828TIP3 H229108 2.450 3.424 20.560 1.4447 1.0401 -0.7110 +24829TIP3 OH229109 0.316 6.798 21.161 -0.4675 -0.4801 -0.0183 +24829TIP3 H129110 0.359 6.883 21.173 -1.1562 0.1386 -1.5733 +24829TIP3 H229111 0.345 6.769 21.075 -1.7394 -0.8927 -0.3331 +24830TIP3 OH229112 1.885 5.352 22.195 0.2294 0.7751 0.1143 +24830TIP3 H129113 1.953 5.286 22.208 1.2313 1.3652 -1.7526 +24830TIP3 H229114 1.929 5.423 22.149 -1.8336 0.7628 -2.0575 +24831TIP3 OH229115 10.776 5.220 20.877 -0.1079 -0.2121 0.0639 +24831TIP3 H129116 10.773 5.200 20.784 0.8645 0.5166 -0.1467 +24831TIP3 H229117 10.685 5.214 20.906 -0.6661 1.1250 -1.2840 +24832TIP3 OH229118 5.679 5.847 18.779 0.0449 0.2503 0.2280 +24832TIP3 H129119 5.626 5.799 18.843 -1.8971 1.1260 -0.6641 +24832TIP3 H229120 5.651 5.814 18.694 0.2407 1.3984 -0.3052 +24833TIP3 OH229121 3.242 2.448 0.922 0.3923 0.5185 0.1015 +24833TIP3 H129122 3.229 2.435 0.828 0.3468 -0.5877 0.2481 +24833TIP3 H229123 3.212 2.366 0.961 1.0351 0.7197 1.0265 +24834TIP3 OH229124 10.953 6.911 20.800 -0.0450 -0.3813 -0.6455 +24834TIP3 H129125 10.966 6.855 20.723 1.0379 0.1719 -0.8872 +24834TIP3 H229126 10.865 6.890 20.830 0.2733 -2.1414 -0.7948 +24835TIP3 OH229127 9.790 5.064 20.092 0.2718 -0.3619 -0.3525 +24835TIP3 H129128 9.881 5.065 20.063 0.3381 0.1154 -0.1364 +24835TIP3 H229129 9.739 5.083 20.013 0.3474 -0.7624 -0.5018 +24836TIP3 OH229130 8.614 4.529 2.515 0.7585 0.3617 -0.1183 +24836TIP3 H129131 8.663 4.466 2.569 -0.5396 -0.3264 0.3032 +24836TIP3 H229132 8.644 4.615 2.546 2.3422 -0.0288 -0.4991 +24837TIP3 OH229133 0.888 10.844 3.802 -0.5238 -0.3203 0.1800 +24837TIP3 H129134 0.903 10.920 3.858 0.0485 0.2795 -0.7749 +24837TIP3 H229135 0.883 10.770 3.863 -0.0003 0.3313 1.0293 +24838TIP3 OH229136 6.314 3.096 0.091 -0.7220 0.7894 -0.1507 +24838TIP3 H129137 6.383 3.031 0.105 -1.8478 -0.2496 0.9729 +24838TIP3 H229138 6.309 3.106 -0.004 1.4344 1.4552 -0.2287 +24839TIP3 OH229139 9.317 9.505 1.520 0.2602 -0.0224 -0.4881 +24839TIP3 H129140 9.372 9.566 1.469 1.5318 0.9677 1.9245 +24839TIP3 H229141 9.379 9.453 1.570 -0.9452 -1.3096 -0.2920 +24840TIP3 OH229142 4.377 2.176 3.759 -0.1273 -0.1394 -0.3952 +24840TIP3 H129143 4.471 2.190 3.765 -0.2092 0.3459 -0.1779 +24840TIP3 H229144 4.368 2.097 3.705 0.4295 -0.8056 0.4562 +24841TIP3 OH229145 4.995 8.549 19.536 0.4078 0.3330 0.2704 +24841TIP3 H129146 5.003 8.462 19.574 0.0748 0.1415 -0.0892 +24841TIP3 H229147 5.086 8.579 19.526 0.5605 -0.3053 -0.3477 +24842TIP3 OH229148 2.484 10.950 2.456 -0.0009 -0.1084 0.2783 +24842TIP3 H129149 2.499 11.038 2.493 0.1248 0.2466 -0.5903 +24842TIP3 H229150 2.513 10.890 2.525 0.8695 0.5431 0.5011 +24843TIP3 OH229151 8.425 2.616 0.585 -0.1930 -0.3729 -0.0521 +24843TIP3 H129152 8.383 2.699 0.609 -1.0626 -0.8008 -0.0531 +24843TIP3 H229153 8.518 2.637 0.580 -0.3872 0.5746 0.0781 +24844TIP3 OH229154 8.251 7.516 0.927 -0.3134 0.0977 -0.1050 +24844TIP3 H129155 8.177 7.456 0.931 -0.1252 -0.2844 -1.6971 +24844TIP3 H229156 8.300 7.489 0.849 1.2356 0.6537 0.6328 +24845TIP3 OH229157 11.158 2.203 3.200 -0.0265 0.2722 0.5815 +24845TIP3 H129158 11.194 2.287 3.170 -0.9847 0.6717 0.5172 +24845TIP3 H229159 11.090 2.228 3.262 1.1169 -0.5134 2.2362 +24846TIP3 OH229160 3.277 4.423 21.520 -0.3681 0.7138 0.0956 +24846TIP3 H129161 3.195 4.444 21.474 -1.0138 1.3310 1.4384 +24846TIP3 H229162 3.317 4.509 21.537 1.5597 0.3562 -2.1790 +24847TIP3 OH229163 11.591 6.490 21.795 0.3534 0.6483 -0.2953 +24847TIP3 H129164 11.504 6.478 21.757 0.8855 1.3929 -1.8653 +24847TIP3 H229165 11.585 6.572 21.844 0.1332 0.6258 -0.2852 +24848TIP3 OH229166 11.580 10.478 21.458 0.3316 0.4272 0.9996 +24848TIP3 H129167 11.526 10.449 21.532 0.8103 2.0765 2.0536 +24848TIP3 H229168 11.556 10.570 21.446 1.1826 0.5206 -0.0690 +24849TIP3 OH229169 3.969 0.695 0.828 0.5008 -0.2812 -0.3960 +24849TIP3 H129170 3.925 0.727 0.749 -0.2166 2.0308 0.8531 +24849TIP3 H229171 3.940 0.604 0.837 -1.3652 0.1671 -1.4495 +24850TIP3 OH229172 11.202 11.191 21.659 0.1119 -0.3407 -0.1083 +24850TIP3 H129173 11.143 11.247 21.709 -0.3744 -0.4300 -0.5716 +24850TIP3 H229174 11.156 11.176 21.576 -0.8464 -3.3231 0.8350 +24851TIP3 OH229175 7.368 6.975 1.753 0.0782 0.6837 0.6158 +24851TIP3 H129176 7.351 7.068 1.739 0.4519 0.7616 0.6546 +24851TIP3 H229177 7.386 6.940 1.666 -0.9640 0.4511 0.4791 +24852TIP3 OH229178 3.928 10.664 20.248 -0.0135 0.2595 -0.4812 +24852TIP3 H129179 3.834 10.666 20.233 -0.2217 -1.3099 0.4354 +24852TIP3 H229180 3.939 10.705 20.334 -0.0154 -0.7211 -0.0029 +24853TIP3 OH229181 2.762 0.266 20.762 0.5589 -0.0342 -0.3989 +24853TIP3 H129182 2.668 0.246 20.771 0.2656 0.7545 -1.5292 +24853TIP3 H229183 2.783 0.316 20.840 -0.8958 3.0413 -1.8119 +24854TIP3 OH229184 6.853 1.464 1.704 -0.5030 0.6149 -0.1068 +24854TIP3 H129185 6.870 1.553 1.673 -1.4117 1.1055 0.7533 +24854TIP3 H229186 6.911 1.409 1.651 1.6223 1.9022 0.7567 +24855TIP3 OH229187 11.599 2.265 0.907 -0.2191 -0.1891 0.3783 +24855TIP3 H129188 11.553 2.188 0.872 -0.8633 -0.1542 1.1221 +24855TIP3 H229189 11.532 2.314 0.954 -0.0005 1.2921 -0.7968 +24856TIP3 OH229190 1.541 10.335 3.662 -0.4805 -0.2880 -0.2319 +24856TIP3 H129191 1.469 10.360 3.605 -1.7422 0.9923 1.7771 +24856TIP3 H229192 1.500 10.325 3.748 1.5353 -0.7970 0.7167 +24857TIP3 OH229193 1.053 6.931 0.501 -0.2331 -0.5113 0.1077 +24857TIP3 H129194 0.969 6.956 0.464 1.0802 1.0370 -2.0671 +24857TIP3 H229195 1.089 7.013 0.535 1.2782 -0.6835 -0.9593 +24858TIP3 OH229196 8.605 5.898 21.802 -0.0320 0.3893 -0.6752 +24858TIP3 H129197 8.632 5.806 21.800 0.6405 0.4652 1.8550 +24858TIP3 H229198 8.521 5.899 21.756 -0.6729 -1.7321 0.3346 +24859TIP3 OH229199 8.947 2.152 2.079 0.2445 0.7239 -0.0558 +24859TIP3 H129200 8.860 2.122 2.105 0.1946 0.6126 -0.3525 +24859TIP3 H229201 8.952 2.242 2.112 -0.0466 0.7883 -0.1846 +24860TIP3 OH229202 0.603 1.557 22.057 0.2332 0.0294 0.2294 +24860TIP3 H129203 0.691 1.545 22.020 0.7748 1.2235 1.0844 +24860TIP3 H229204 0.569 1.635 22.014 -0.4550 -0.4537 -0.1334 +24861TIP3 OH229205 0.309 9.060 1.186 0.7838 0.6658 -0.6338 +24861TIP3 H129206 0.345 9.097 1.267 0.9397 1.9906 -1.2829 +24861TIP3 H229207 0.218 9.088 1.185 0.6131 0.1103 -0.6061 +24862TIP3 OH229208 0.028 5.272 3.087 -0.3895 -0.4833 -0.3130 +24862TIP3 H129209 0.014 5.348 3.144 -0.5123 0.5849 -1.6963 +24862TIP3 H229210 0.090 5.217 3.135 -0.4715 0.3793 0.8350 +24863TIP3 OH229211 11.409 1.944 2.331 -1.0132 0.2363 0.0590 +24863TIP3 H129212 11.499 1.956 2.362 -0.5340 0.1836 -1.2408 +24863TIP3 H229213 11.390 1.852 2.348 -0.8525 0.2698 0.4260 +24864TIP3 OH229214 2.981 5.542 3.896 0.0466 -0.5188 -0.0319 +24864TIP3 H129215 2.906 5.600 3.910 0.9109 1.1743 -1.9522 +24864TIP3 H229216 2.975 5.478 3.968 -2.5738 0.1978 0.5104 +24865TIP3 OH229217 3.650 5.308 20.821 0.4757 -0.2174 -0.5222 +24865TIP3 H129218 3.591 5.234 20.806 -0.1722 0.2173 -0.1488 +24865TIP3 H229219 3.731 5.267 20.851 -0.5343 -0.6986 1.7700 +24866TIP3 OH229220 11.528 6.581 0.048 0.5678 -0.0618 0.5176 +24866TIP3 H129221 11.498 6.605 0.136 0.4722 2.2231 -0.0784 +24866TIP3 H229222 11.449 6.553 0.003 0.2289 0.8139 0.5455 +24867TIP3 OH229223 1.754 9.581 19.788 -0.7735 -0.2691 -0.1517 +24867TIP3 H129224 1.740 9.491 19.816 -0.5066 -0.2017 0.2171 +24867TIP3 H229225 1.668 9.611 19.758 -0.6134 -1.0130 -1.3996 +24868TIP3 OH229226 8.477 0.415 2.024 0.8174 -0.2294 -0.0435 +24868TIP3 H129227 8.426 0.374 1.954 -0.4345 0.0190 0.7013 +24868TIP3 H229228 8.518 0.491 1.983 0.7308 -0.5277 -0.6964 +24869TIP3 OH229229 3.431 10.861 1.928 -0.0527 0.0666 0.4703 +24869TIP3 H129230 3.487 10.797 1.971 -2.0738 -0.9133 1.8280 +24869TIP3 H229231 3.371 10.809 1.875 -0.0231 1.0321 -0.5401 +24870TIP3 OH229232 9.851 4.875 2.564 -0.3703 -0.6803 -0.3803 +24870TIP3 H129233 9.815 4.844 2.481 0.1304 -0.0163 -0.8510 +24870TIP3 H229234 9.782 4.929 2.601 -1.2439 -2.2860 0.4349 +24871TIP3 OH229235 6.432 5.514 22.503 0.0296 -0.0502 -0.1520 +24871TIP3 H129236 6.446 5.477 22.590 0.3328 0.4139 0.0018 +24871TIP3 H229237 6.474 5.452 22.444 0.3138 -0.0858 0.0835 +24872TIP3 OH229238 1.053 3.557 21.766 0.7378 -0.0976 -0.4985 +24872TIP3 H129239 1.129 3.613 21.784 -0.7266 1.9944 -0.4415 +24872TIP3 H229240 1.028 3.579 21.676 -0.6090 0.3016 -0.0476 +24873TIP3 OH229241 8.120 0.611 0.296 0.5134 -0.1776 0.6683 +24873TIP3 H129242 8.097 0.518 0.295 -0.7968 0.1032 -1.5084 +24873TIP3 H229243 8.157 0.625 0.383 0.2898 -2.6120 1.2423 +24874TIP3 OH229244 3.094 8.820 0.742 -0.0051 -0.0162 -0.0787 +24874TIP3 H129245 3.013 8.780 0.773 -0.6310 0.3846 -1.1552 +24874TIP3 H229246 3.085 8.823 0.647 0.5436 1.5662 -0.1109 +24875TIP3 OH229247 6.329 3.018 1.138 -0.7745 -0.1280 -0.5200 +24875TIP3 H129248 6.355 3.107 1.163 -0.0043 -1.3416 3.7918 +24875TIP3 H229249 6.399 2.962 1.170 -1.4580 -2.4039 -2.7010 +24876TIP3 OH229250 0.089 11.194 1.387 0.2219 0.2921 0.0402 +24876TIP3 H129251 -0.006 11.201 1.398 0.0410 -0.0664 -1.2031 +24876TIP3 H229252 0.124 11.215 1.474 -1.0316 -0.6893 0.8171 +24877TIP3 OH229253 8.343 4.640 3.724 0.1059 0.2414 -0.0008 +24877TIP3 H129254 8.391 4.610 3.648 0.2800 0.1933 0.1277 +24877TIP3 H229255 8.390 4.718 3.753 -1.0869 1.4145 -1.1010 +24878TIP3 OH229256 2.050 4.550 20.466 0.0183 0.4261 -0.4233 +24878TIP3 H129257 2.122 4.551 20.529 -1.1169 0.3603 0.9202 +24878TIP3 H229258 1.990 4.617 20.497 -1.9274 -1.5056 0.2521 +24879TIP3 OH229259 10.579 7.539 19.481 -0.2794 -0.3941 0.1660 +24879TIP3 H129260 10.508 7.598 19.505 -0.8373 -0.4482 -1.2506 +24879TIP3 H229261 10.536 7.457 19.457 0.2548 -0.4507 -0.6534 +24880TIP3 OH229262 0.999 11.319 19.298 -0.1800 0.3554 -0.6741 +24880TIP3 H129263 1.028 11.249 19.239 -0.6748 -2.1123 1.7846 +24880TIP3 H229264 1.070 11.327 19.362 -0.8538 0.9100 0.0185 +24881TIP3 OH229265 11.304 2.179 1.028 -0.0666 0.7491 -0.2965 +24881TIP3 H129266 11.329 2.226 1.108 0.6152 -0.9273 0.5411 +24881TIP3 H229267 11.359 2.100 1.029 -2.7609 -1.2737 -0.3490 +24882TIP3 OH229268 4.366 4.900 21.184 -0.0158 0.3249 0.2982 +24882TIP3 H129269 4.349 4.850 21.264 -0.9867 1.4927 0.8716 +24882TIP3 H229270 4.458 4.923 21.189 0.3499 -1.0426 0.2171 +24883TIP3 OH229271 8.778 10.748 1.403 -0.2542 0.7189 0.2964 +24883TIP3 H129272 8.800 10.713 1.317 -0.6631 0.8764 0.1244 +24883TIP3 H229273 8.722 10.681 1.443 -2.3150 1.7827 -0.6324 +24884TIP3 OH229274 5.563 9.768 1.282 0.1054 0.0063 -0.1380 +24884TIP3 H129275 5.571 9.830 1.210 -1.2672 1.8016 1.1634 +24884TIP3 H229276 5.508 9.813 1.347 0.7945 -1.7514 1.7858 +24885TIP3 OH229277 11.090 9.161 2.973 -0.0295 0.5140 -0.7231 +24885TIP3 H129278 11.031 9.110 3.029 0.6913 -1.8788 -2.0358 +24885TIP3 H229279 11.031 9.202 2.909 -0.4672 -0.5520 -1.0376 +24886TIP3 OH229280 8.165 1.832 18.699 0.1277 -0.3904 0.2381 +24886TIP3 H129281 8.227 1.803 18.632 1.6864 0.1288 1.3814 +24886TIP3 H229282 8.079 1.807 18.666 0.9094 -0.7406 -1.6218 +24887TIP3 OH229283 6.942 0.895 20.870 0.2089 0.3835 -0.0839 +24887TIP3 H129284 7.024 0.899 20.919 -0.1181 0.8195 0.4343 +24887TIP3 H229285 6.960 0.945 20.790 0.3063 0.8863 0.2437 +24888TIP3 OH229286 0.502 3.677 1.450 -0.0028 0.1120 0.3041 +24888TIP3 H129287 0.499 3.735 1.526 -0.7572 0.6536 -0.1174 +24888TIP3 H229288 0.476 3.733 1.377 -0.6266 -0.7275 -0.1355 +24889TIP3 OH229289 10.214 3.688 21.735 0.7514 -0.3813 0.4368 +24889TIP3 H129290 10.163 3.714 21.658 2.2018 2.5713 0.3406 +24889TIP3 H229291 10.152 3.695 21.808 -0.3194 -2.0592 -0.2604 +24890TIP3 OH229292 8.629 0.218 21.048 -0.3421 0.6330 -0.0830 +24890TIP3 H129293 8.540 0.212 21.084 -0.0945 1.5082 0.7027 +24890TIP3 H229294 8.685 0.183 21.117 0.0323 1.2261 -0.0817 +24891TIP3 OH229295 7.104 4.556 2.262 0.0446 -0.3038 -0.4488 +24891TIP3 H129296 7.020 4.510 2.270 -0.9143 1.4414 0.1401 +24891TIP3 H229297 7.080 4.646 2.241 1.8406 0.0020 -1.3543 +24892TIP3 OH229298 10.225 3.776 1.674 -0.3009 -0.2005 -0.0840 +24892TIP3 H129299 10.273 3.825 1.741 2.5561 -1.7918 -0.8128 +24892TIP3 H229300 10.171 3.715 1.724 -1.6927 1.6065 0.7650 +24893TIP3 OH229301 10.782 5.982 19.545 -0.1801 -0.1233 0.0932 +24893TIP3 H129302 10.690 5.998 19.567 0.0624 0.5996 0.5843 +24893TIP3 H229303 10.814 5.928 19.617 -0.4508 -1.1521 -0.5344 +24894TIP3 OH229304 8.768 11.046 19.765 0.0496 0.6262 0.1109 +24894TIP3 H129305 8.850 11.001 19.745 -0.0530 -0.3963 1.7830 +24894TIP3 H229306 8.710 10.977 19.797 0.5070 2.0115 4.7238 +24895TIP3 OH229307 2.165 5.622 2.273 0.1827 -0.1564 -0.3396 +24895TIP3 H129308 2.077 5.610 2.310 0.4770 -0.9587 0.1399 +24895TIP3 H229309 2.216 5.661 2.344 0.4983 -0.7748 -0.2170 +24896TIP3 OH229310 11.263 2.731 0.341 -0.1455 0.0069 -0.1177 +24896TIP3 H129311 11.321 2.715 0.267 -0.9747 0.5295 -0.8946 +24896TIP3 H229312 11.224 2.817 0.323 0.1222 0.4534 1.2500 +24897TIP3 OH229313 5.706 0.567 20.468 -0.4269 -0.1159 0.7451 +24897TIP3 H129314 5.628 0.609 20.432 -0.5465 -0.2418 0.8559 +24897TIP3 H229315 5.681 0.475 20.479 0.3671 -0.5977 -1.0817 +24898TIP3 OH229316 3.775 4.929 1.363 1.1279 -0.3613 -0.1614 +24898TIP3 H129317 3.693 4.882 1.376 1.3546 -0.6925 0.0942 +24898TIP3 H229318 3.769 4.966 1.275 -0.1131 1.2640 0.5528 +24899TIP3 OH229319 4.403 2.536 1.545 -0.6222 0.2578 -0.7923 +24899TIP3 H129320 4.461 2.580 1.482 1.5380 -2.0140 -0.5182 +24899TIP3 H229321 4.402 2.594 1.621 1.1946 0.4393 -0.8763 +24900TIP3 OH229322 7.633 11.109 2.671 0.1107 -0.8506 -0.4627 +24900TIP3 H129323 7.593 11.195 2.685 0.1818 -0.7588 -0.8092 +24900TIP3 H229324 7.679 11.091 2.753 -0.0096 -0.6160 -0.3402 +24901TIP3 OH229325 7.006 2.390 1.541 0.0669 0.5415 0.5112 +24901TIP3 H129326 7.097 2.398 1.569 -0.1735 -0.3322 1.6240 +24901TIP3 H229327 6.955 2.430 1.612 -0.4262 0.8497 -0.0110 +24902TIP3 OH229328 8.816 3.445 0.082 0.0881 0.1607 -0.3549 +24902TIP3 H129329 8.817 3.378 0.014 -0.7964 -0.0629 -0.1544 +24902TIP3 H229330 8.725 3.471 0.089 -0.0647 -0.7110 1.5958 +24903TIP3 OH229331 10.787 6.360 1.498 0.1505 -0.1078 -0.0976 +24903TIP3 H129332 10.721 6.342 1.565 0.1554 0.5697 0.0965 +24903TIP3 H229333 10.862 6.396 1.547 -0.2429 1.4269 -0.5467 +24904TIP3 OH229334 1.168 5.310 2.667 0.0405 0.2612 -0.5230 +24904TIP3 H129335 1.239 5.245 2.665 0.0096 0.2364 -1.2082 +24904TIP3 H229336 1.110 5.284 2.595 -1.3480 -0.4627 0.7952 +24905TIP3 OH229337 7.631 10.429 20.808 0.0101 0.2130 -0.0892 +24905TIP3 H129338 7.636 10.428 20.904 -0.4703 1.1696 -0.0466 +24905TIP3 H229339 7.563 10.364 20.787 -0.9697 1.0837 0.3084 +24906TIP3 OH229340 4.324 6.826 0.172 0.0587 0.1669 -0.3613 +24906TIP3 H129341 4.412 6.860 0.158 -0.4707 0.9728 -2.0607 +24906TIP3 H229342 4.285 6.885 0.236 1.1329 -0.9770 1.4399 +24907TIP3 OH229343 6.404 1.843 1.800 0.7783 0.6959 -0.1833 +24907TIP3 H129344 6.444 1.761 1.770 -0.6746 -0.0842 -0.1000 +24907TIP3 H229345 6.452 1.866 1.879 0.2603 -0.8933 0.6319 +24908TIP3 OH229346 9.548 2.584 1.441 0.0110 0.2661 -0.5258 +24908TIP3 H129347 9.619 2.593 1.378 2.0717 0.2864 1.6758 +24908TIP3 H229348 9.581 2.624 1.521 -2.2299 -0.3458 0.8089 +24909TIP3 OH229349 11.286 7.593 21.337 0.5628 -0.2064 0.1528 +24909TIP3 H129350 11.272 7.504 21.306 -0.4522 -0.1179 0.3301 +24909TIP3 H229351 11.238 7.598 21.420 0.3459 0.5983 -0.0114 +24910TIP3 OH229352 0.104 5.060 3.275 -0.0199 0.3455 0.3794 +24910TIP3 H129353 0.099 5.131 3.339 1.0038 -0.9893 2.0176 +24910TIP3 H229354 0.025 5.009 3.289 1.9986 -2.3337 3.6902 +24911TIP3 OH229355 8.325 7.443 0.633 -0.1881 0.1273 -0.2100 +24911TIP3 H129356 8.261 7.492 0.582 0.0507 1.5170 0.7652 +24911TIP3 H229357 8.384 7.510 0.668 2.2574 -1.1260 -1.6161 +24912TIP3 OH229358 10.751 9.290 21.280 0.6276 -0.5063 0.5628 +24912TIP3 H129359 10.778 9.201 21.255 -0.6812 -0.1144 -2.7296 +24912TIP3 H229360 10.657 9.291 21.265 0.9919 2.2455 -2.6747 +24913TIP3 OH229361 1.538 10.052 2.374 0.3380 0.3214 0.4973 +24913TIP3 H129362 1.583 10.092 2.449 -1.6638 0.7116 1.5492 +24913TIP3 H229363 1.545 9.958 2.389 -0.6441 0.3983 1.5828 +24914TIP3 OH229364 2.977 6.755 1.676 -0.0569 -0.4374 0.5617 +24914TIP3 H129365 2.996 6.693 1.605 1.2858 -0.4017 0.8709 +24914TIP3 H229366 2.914 6.816 1.638 0.8102 -0.2840 -0.6931 +24915TIP3 OH229367 8.395 8.694 1.870 -0.1672 -0.3529 0.4439 +24915TIP3 H129368 8.441 8.765 1.914 0.5416 -0.6760 0.2400 +24915TIP3 H229369 8.337 8.737 1.807 0.5556 0.0327 0.0325 +24916TIP3 OH229370 3.645 1.274 0.296 0.0186 -0.2797 -0.1530 +24916TIP3 H129371 3.586 1.203 0.272 -1.9585 0.6181 1.7191 +24916TIP3 H229372 3.686 1.244 0.377 0.2741 0.1153 -0.1360 +24917TIP3 OH229373 5.149 7.612 2.810 0.1075 0.0933 -0.1272 +24917TIP3 H129374 5.242 7.615 2.787 1.4173 -3.3777 3.5506 +24917TIP3 H229375 5.113 7.546 2.750 0.8902 -0.9404 0.4888 +24918TIP3 OH229376 6.047 11.552 21.172 0.4084 -0.3386 -0.6596 +24918TIP3 H129377 6.055 11.459 21.195 -0.2605 -0.7028 -1.8230 +24918TIP3 H229378 5.986 11.553 21.098 0.2969 1.0477 -0.5638 +24919TIP3 OH229379 10.130 5.101 19.530 -0.2613 -0.1997 0.2005 +24919TIP3 H129380 10.218 5.126 19.558 -0.6343 0.9464 0.3861 +24919TIP3 H229381 10.130 5.118 19.436 0.0384 -1.1938 0.0128 +24920TIP3 OH229382 1.826 1.609 21.923 -0.0117 0.1476 0.7470 +24920TIP3 H129383 1.841 1.701 21.902 -0.0888 -0.2178 -1.0154 +24920TIP3 H229384 1.914 1.570 21.922 -0.1068 -0.0502 0.2454 +24921TIP3 OH229385 6.154 7.326 21.221 -0.8772 -0.0190 -0.6771 +24921TIP3 H129386 6.189 7.257 21.163 -0.2277 -0.0766 -0.2263 +24921TIP3 H229387 6.089 7.281 21.274 0.7253 -0.7185 0.7928 +24922TIP3 OH229388 6.161 11.204 20.898 -0.3062 0.1116 0.3690 +24922TIP3 H129389 6.232 11.265 20.875 0.0470 0.6044 2.5054 +24922TIP3 H229390 6.081 11.256 20.888 -0.2703 -0.0418 -0.7867 +24923TIP3 OH229391 11.295 4.180 21.182 -0.8255 1.0014 0.6295 +24923TIP3 H129392 11.356 4.253 21.193 -0.3373 0.6717 0.1967 +24923TIP3 H229393 11.306 4.127 21.261 -0.3045 0.7722 0.4074 +24924TIP3 OH229394 1.301 0.119 19.649 -0.3710 -0.0506 -0.0635 +24924TIP3 H129395 1.331 0.196 19.601 0.7140 -0.2681 0.2466 +24924TIP3 H229396 1.243 0.154 19.717 -2.5060 0.2114 -1.8981 +24925TIP3 OH229397 10.653 0.334 0.148 -0.2410 0.0887 -0.2398 +24925TIP3 H129398 10.606 0.322 0.065 -0.9870 -0.6130 0.2734 +24925TIP3 H229399 10.587 0.370 0.208 -0.2687 -1.3098 0.6108 +24926TIP3 OH229400 7.205 7.643 3.108 -0.2276 -0.0431 -0.4045 +24926TIP3 H129401 7.172 7.732 3.098 -2.2329 -0.1697 3.3279 +24926TIP3 H229402 7.168 7.613 3.192 -0.3270 -4.6937 -1.8438 +24927TIP3 OH229403 9.121 0.655 0.763 0.0401 0.4070 -0.2325 +24927TIP3 H129404 9.207 0.627 0.794 -0.5076 0.1129 1.1078 +24927TIP3 H229405 9.077 0.574 0.739 -0.0068 0.5257 -0.5549 +24928TIP3 OH229406 4.879 8.668 1.190 0.4440 0.2945 0.2617 +24928TIP3 H129407 4.811 8.601 1.197 0.2171 0.5945 1.0136 +24928TIP3 H229408 4.846 8.729 1.124 0.9818 -0.6895 -0.9776 +24929TIP3 OH229409 2.599 0.099 20.406 -0.1511 -0.2572 0.7925 +24929TIP3 H129410 2.622 0.046 20.482 -1.2565 -1.6141 0.2366 +24929TIP3 H229411 2.550 0.039 20.349 -0.7195 1.1492 -0.2649 +24930TIP3 OH229412 0.822 6.042 20.067 0.4991 0.1808 -0.1959 +24930TIP3 H129413 0.896 5.982 20.059 1.0219 0.6256 1.0957 +24930TIP3 H229414 0.861 6.129 20.065 -0.1142 0.4585 -0.5984 +24931TIP3 OH229415 3.786 9.551 2.248 0.0754 -1.2975 0.0352 +24931TIP3 H129416 3.880 9.551 2.228 -0.3362 0.3909 -2.2535 +24931TIP3 H229417 3.758 9.641 2.232 -2.2269 -2.0991 -0.8826 +24932TIP3 OH229418 4.599 8.640 20.622 -0.5387 0.0034 -0.4546 +24932TIP3 H129419 4.688 8.646 20.587 -0.3261 -0.4801 -0.0065 +24932TIP3 H229420 4.568 8.731 20.626 0.2725 0.2617 0.2339 +24933TIP3 OH229421 11.508 9.922 20.854 0.1516 0.0573 -0.1118 +24933TIP3 H129422 11.552 9.901 20.937 -0.5062 1.8144 0.7288 +24933TIP3 H229423 11.430 9.867 20.853 1.1075 -1.3597 -0.5044 +24934TIP3 OH229424 1.326 1.486 2.386 -0.4168 -0.2345 -0.0859 +24934TIP3 H129425 1.352 1.470 2.477 0.9240 -2.2499 -0.7526 +24934TIP3 H229426 1.385 1.431 2.334 -0.6128 1.4579 -2.2468 +24935TIP3 OH229427 10.457 2.323 0.646 0.2426 0.1913 0.4271 +24935TIP3 H129428 10.435 2.281 0.729 -0.6487 -1.2002 -0.4782 +24935TIP3 H229429 10.541 2.286 0.621 -0.0649 -0.3241 0.1300 +24936TIP3 OH229430 4.585 11.056 21.353 -0.0442 -0.6148 0.3896 +24936TIP3 H129431 4.642 11.132 21.363 1.3986 -1.6303 0.1690 +24936TIP3 H229432 4.644 10.980 21.363 -1.5404 -1.7157 1.2571 +24937TIP3 OH229433 1.593 9.487 1.969 -0.3299 -0.1107 0.1152 +24937TIP3 H129434 1.550 9.571 1.954 -0.9465 -0.2331 1.0882 +24937TIP3 H229435 1.659 9.506 2.036 -1.0016 -0.5476 0.9139 +24938TIP3 OH229436 2.723 2.200 2.427 -0.2548 -0.1463 -0.2285 +24938TIP3 H129437 2.789 2.171 2.490 -0.7075 -0.0323 0.3090 +24938TIP3 H229438 2.753 2.287 2.399 -0.4280 0.1189 0.3883 +24939TIP3 OH229439 3.229 3.728 0.021 0.1682 -0.1701 -0.1783 +24939TIP3 H129440 3.202 3.636 0.022 -0.9633 0.1334 -1.1958 +24939TIP3 H229441 3.305 3.730 -0.037 -0.3303 -0.3314 -0.8436 +24940TIP3 OH229442 9.545 4.530 4.196 -0.5663 -0.0075 -0.0099 +24940TIP3 H129443 9.581 4.496 4.278 0.1778 -0.3805 -0.4779 +24940TIP3 H229444 9.516 4.453 4.149 -0.4947 0.1569 -0.3257 +24941TIP3 OH229445 9.002 0.924 1.065 -0.0755 -0.0301 -0.3901 +24941TIP3 H129446 9.041 0.837 1.076 0.7945 0.3966 -0.0424 +24941TIP3 H229447 8.974 0.949 1.153 -3.1835 -1.2237 -0.8865 +24942TIP3 OH229448 1.251 10.710 19.033 0.7574 0.3053 -0.6137 +24942TIP3 H129449 1.184 10.753 18.979 1.3610 0.5950 -1.1440 +24942TIP3 H229450 1.332 10.723 18.984 1.5464 1.7128 0.9734 +24943TIP3 OH229451 8.612 0.557 1.376 -0.1862 0.5283 0.2903 +24943TIP3 H129452 8.542 0.567 1.441 -0.9044 -0.3400 -0.3156 +24943TIP3 H229453 8.567 0.527 1.297 0.8590 0.1243 -0.1714 +24944TIP3 OH229454 9.898 9.184 1.064 -0.2154 -0.0070 -0.1540 +24944TIP3 H129455 9.875 9.177 1.156 0.0375 0.7640 -0.0297 +24944TIP3 H229456 9.830 9.133 1.019 -0.2242 -0.5557 0.4615 +24945TIP3 OH229457 0.322 6.756 1.997 0.0724 -0.8503 0.4519 +24945TIP3 H129458 0.297 6.754 1.905 2.3380 -1.0272 -0.1996 +24945TIP3 H229459 0.335 6.664 2.021 0.6828 -0.7365 0.5872 +24946TIP3 OH229460 5.701 6.250 4.151 -0.0559 0.4348 -0.4963 +24946TIP3 H129461 5.653 6.182 4.196 -0.2236 0.1259 -1.1305 +24946TIP3 H229462 5.739 6.304 4.221 0.5694 -0.6422 0.0169 +24947TIP3 OH229463 10.478 11.457 3.853 -0.2061 -0.2712 0.1919 +24947TIP3 H129464 10.483 11.367 3.820 1.2812 -1.3482 3.0364 +24947TIP3 H229465 10.525 11.508 3.787 0.6542 -1.9111 -0.5397 +24948TIP3 OH229466 10.821 1.552 0.493 0.7275 -0.7979 -0.1560 +24948TIP3 H129467 10.852 1.630 0.540 -0.0986 0.4418 -1.5803 +24948TIP3 H229468 10.883 1.541 0.421 1.0276 -1.6895 0.2186 +24949TIP3 OH229469 10.233 0.444 21.599 -0.2362 0.6329 0.2635 +24949TIP3 H129470 10.307 0.384 21.606 -0.0189 0.8080 -0.4565 +24949TIP3 H229471 10.186 0.434 21.682 -0.2483 -0.5816 0.1178 +24950TIP3 OH229472 0.640 9.303 3.765 0.1087 0.0926 0.2849 +24950TIP3 H129473 0.672 9.230 3.713 -2.5592 -1.7464 1.0104 +24950TIP3 H229474 0.668 9.284 3.854 0.7901 0.8475 0.2418 +24951TIP3 OH229475 3.008 5.751 20.648 0.2543 0.1501 -0.6220 +24951TIP3 H129476 2.927 5.709 20.619 -0.4700 -0.3172 1.8126 +24951TIP3 H229477 3.005 5.744 20.744 1.9994 2.2930 -0.3341 +24952TIP3 OH229478 3.153 5.126 1.814 -0.5911 0.1339 -0.0251 +24952TIP3 H129479 3.104 5.094 1.890 0.2974 -0.7609 0.1925 +24952TIP3 H229480 3.172 5.217 1.835 -2.8640 0.7826 -0.4933 +24953TIP3 OH229481 1.247 5.667 21.366 -0.4263 0.0207 0.5516 +24953TIP3 H129482 1.318 5.645 21.306 0.4429 0.2242 1.4789 +24953TIP3 H229483 1.172 5.686 21.310 0.4154 0.3726 -0.4637 +24954TIP3 OH229484 4.096 4.724 21.200 -0.3040 -0.5051 1.0096 +24954TIP3 H129485 4.074 4.643 21.154 0.2972 -0.2792 0.2962 +24954TIP3 H229486 4.016 4.776 21.198 -0.4643 -0.7612 0.7823 +24955TIP3 OH229487 5.529 2.263 2.468 -0.4456 0.2624 0.0818 +24955TIP3 H129488 5.461 2.204 2.498 -0.3756 0.4035 0.5212 +24955TIP3 H229489 5.603 2.245 2.526 0.3092 -0.7457 -1.1385 +24956TIP3 OH229490 1.143 0.992 20.746 0.7724 -0.1582 0.5176 +24956TIP3 H129491 1.195 0.936 20.688 -0.3300 1.8028 -2.6619 +24956TIP3 H229492 1.200 1.066 20.764 0.5805 -0.0456 0.6576 +24957TIP3 OH229493 4.206 2.891 19.387 0.1354 -0.0744 -0.7593 +24957TIP3 H129494 4.190 2.965 19.329 2.6388 -0.2961 -1.8980 +24957TIP3 H229495 4.254 2.927 19.461 -0.7898 -0.2023 -0.0799 +24958TIP3 OH229496 11.418 6.995 0.556 0.1268 0.3501 0.0081 +24958TIP3 H129497 11.512 6.980 0.546 0.1652 -0.3437 1.1510 +24958TIP3 H229498 11.407 7.014 0.649 -0.9226 -0.1026 -0.0042 +24959TIP3 OH229499 0.940 9.571 2.545 -0.6851 -0.1644 0.1503 +24959TIP3 H129500 0.880 9.544 2.614 -0.9281 -0.1323 -0.0494 +24959TIP3 H229501 0.963 9.661 2.567 -1.7362 0.2760 -0.4881 +24960TIP3 OH229502 9.723 10.068 2.893 0.8265 -0.2892 0.2798 +24960TIP3 H129503 9.737 9.985 2.939 -0.4029 0.8266 2.8753 +24960TIP3 H229504 9.636 10.059 2.853 0.8398 -0.3806 0.2713 +24961TIP3 OH229505 1.335 9.170 1.822 0.0353 0.2639 0.2451 +24961TIP3 H129506 1.346 9.250 1.874 1.4231 -1.2716 2.4473 +24961TIP3 H229507 1.243 9.146 1.836 -0.0860 0.8418 0.4962 +24962TIP3 OH229508 1.563 5.501 3.229 -0.0666 0.0762 0.0359 +24962TIP3 H129509 1.609 5.418 3.239 -0.4106 -0.1770 -0.4294 +24962TIP3 H229510 1.515 5.511 3.311 0.7066 0.2815 0.4714 +24963TIP3 OH229511 4.747 5.950 21.854 0.2833 -0.4253 -0.1646 +24963TIP3 H129512 4.821 5.893 21.832 -0.4950 -2.0365 1.1503 +24963TIP3 H229513 4.694 5.898 21.915 -1.9243 0.6611 -1.0322 +24964TIP3 OH229514 0.017 9.340 21.678 0.2086 -0.0868 0.2487 +24964TIP3 H129515 0.037 9.249 21.699 -0.3239 -0.1821 0.3563 +24964TIP3 H229516 -0.034 9.372 21.753 0.8238 0.4517 0.4440 +24965TIP3 OH229517 2.966 5.049 0.385 -0.4336 -0.0206 0.1900 +24965TIP3 H129518 2.880 5.093 0.382 1.2077 3.5243 -0.5464 +24965TIP3 H229519 2.951 4.970 0.437 -4.0941 0.4761 0.1572 +24966TIP3 OH229520 6.490 3.392 2.519 0.5462 0.1535 0.2568 +24966TIP3 H129521 6.498 3.487 2.529 0.6198 0.1828 -0.0610 +24966TIP3 H229522 6.532 3.373 2.435 -0.1130 -0.0669 -0.0335 +24967TIP3 OH229523 3.447 5.732 0.750 0.0536 0.1382 -0.1665 +24967TIP3 H129524 3.428 5.693 0.835 1.0218 1.0722 0.5065 +24967TIP3 H229525 3.542 5.746 0.751 -0.2579 2.8869 -0.1537 +24968TIP3 OH229526 11.005 3.682 21.723 0.1246 0.1327 0.0086 +24968TIP3 H129527 10.963 3.747 21.779 -0.2880 -0.9582 1.0097 +24968TIP3 H229528 10.979 3.706 21.634 -1.0696 0.5749 0.4668 +24969TIP3 OH229529 4.530 8.399 22.389 0.4553 0.0199 -0.3744 +24969TIP3 H129530 4.493 8.328 22.336 -1.5100 -0.3504 1.3561 +24969TIP3 H229531 4.588 8.445 22.329 0.0337 -1.6739 -2.2105 +24970TIP3 OH229532 4.867 7.182 2.941 0.6659 0.4067 0.1776 +24970TIP3 H129533 4.865 7.259 2.884 0.1856 -0.1049 -0.5138 +24970TIP3 H229534 4.790 7.131 2.915 1.6652 -0.9407 -0.2696 +24971TIP3 OH229535 4.025 2.500 3.709 -0.4065 0.3753 -0.5270 +24971TIP3 H129536 3.968 2.428 3.681 -1.9535 0.8390 1.2177 +24971TIP3 H229537 4.081 2.461 3.776 -1.6317 0.8716 0.8298 +24972TIP3 OH229538 5.886 8.556 22.351 -0.0102 -0.0167 0.3632 +24972TIP3 H129539 5.956 8.572 22.414 0.3699 1.2070 -0.3316 +24972TIP3 H229540 5.813 8.523 22.403 0.7006 -0.1925 1.2614 +24973TIP3 OH229541 8.937 1.052 21.491 0.2306 0.0238 0.0076 +24973TIP3 H129542 8.980 1.004 21.420 -0.4121 0.2792 -0.5704 +24973TIP3 H229543 8.916 0.986 21.557 1.4654 -0.1104 0.2908 +24974TIP3 OH229544 8.329 7.140 22.196 0.1121 -0.2227 0.1754 +24974TIP3 H129545 8.319 7.150 22.290 -0.6235 -0.2284 0.1031 +24974TIP3 H229546 8.292 7.220 22.158 0.6277 -0.1074 -0.1011 +24975TIP3 OH229547 11.112 6.002 21.392 -0.3024 0.0340 0.0477 +24975TIP3 H129548 11.128 6.040 21.478 0.0799 -0.8391 0.3798 +24975TIP3 H229549 11.023 5.967 21.398 -0.2553 -0.0786 0.1193 +24976TIP3 OH229550 5.647 5.461 1.986 -0.0655 -0.2254 -0.1257 +24976TIP3 H129551 5.667 5.540 1.937 -0.3306 -0.2513 -0.2750 +24976TIP3 H229552 5.681 5.390 1.932 -0.9981 -0.3088 -0.6280 +24977TIP3 OH229553 0.269 10.006 21.874 -0.0447 0.0176 -0.2325 +24977TIP3 H129554 0.202 9.951 21.915 1.2551 -0.5297 1.2431 +24977TIP3 H229555 0.282 9.968 21.788 -1.2595 -0.1727 -0.3498 +24978TIP3 OH229556 5.898 9.384 1.888 0.0114 0.0664 -0.0007 +24978TIP3 H129557 5.931 9.336 1.964 0.1194 0.5440 0.2564 +24978TIP3 H229558 5.804 9.370 1.889 0.2475 -2.4513 -1.5025 +24979TIP3 OH229559 11.330 3.228 21.208 0.1805 0.4176 -0.1520 +24979TIP3 H129560 11.315 3.305 21.153 1.9035 0.4734 -0.5701 +24979TIP3 H229561 11.342 3.156 21.147 2.4410 0.5392 0.0844 +24980TIP3 OH229562 4.856 5.040 3.182 0.2710 -0.1917 0.7051 +24980TIP3 H129563 4.764 5.060 3.163 0.2898 -0.2780 0.5154 +24980TIP3 H229564 4.854 4.993 3.265 0.1621 -0.0110 0.8049 +24981TIP3 OH229565 1.452 5.953 2.385 -0.2000 -0.4634 0.2417 +24981TIP3 H129566 1.497 5.889 2.330 -0.3587 -0.1444 -0.2768 +24981TIP3 H229567 1.411 5.902 2.454 0.1074 -0.8636 0.1314 +24982TIP3 OH229568 8.239 1.524 0.686 -0.4488 0.5319 -0.0730 +24982TIP3 H129569 8.331 1.535 0.709 -1.0627 0.4468 2.8145 +24982TIP3 H229570 8.220 1.432 0.704 -1.6284 1.0871 1.9353 +24983TIP3 OH229571 9.168 7.501 2.560 -0.1032 0.1079 0.4624 +24983TIP3 H129572 9.250 7.516 2.513 -0.2335 1.3320 0.5965 +24983TIP3 H229573 9.103 7.486 2.492 -0.0200 0.4542 0.3047 +24984TIP3 OH229574 2.385 9.224 2.751 -0.0260 -0.2258 0.3071 +24984TIP3 H129575 2.380 9.235 2.846 0.8929 -1.5510 0.5268 +24984TIP3 H229576 2.382 9.130 2.737 -2.0064 -0.0150 -1.1289 +24985TIP3 OH229577 5.917 1.523 3.158 -0.0450 -0.2682 0.1006 +24985TIP3 H129578 5.972 1.543 3.234 -1.5981 -2.3086 1.9114 +24985TIP3 H229579 5.878 1.606 3.133 0.6103 0.4889 1.4834 +24986TIP3 OH229580 6.014 6.714 0.046 0.1347 0.1000 0.1581 +24986TIP3 H129581 6.057 6.637 0.083 -0.4817 0.6153 2.0511 +24986TIP3 H229582 6.086 6.770 0.015 0.6020 -0.9959 -0.8291 +24987TIP3 OH229583 2.903 10.166 21.584 -0.0681 0.1967 0.0213 +24987TIP3 H129584 2.854 10.213 21.651 -1.1689 0.5995 -1.0215 +24987TIP3 H229585 2.884 10.213 21.503 2.4319 0.6586 -0.3864 +24988TIP3 OH229586 0.783 0.538 0.240 0.2151 0.1876 -0.0956 +24988TIP3 H129587 0.865 0.561 0.196 0.2510 -1.4944 -0.9603 +24988TIP3 H229588 0.718 0.536 0.170 -0.5373 1.2357 0.5433 +24989TIP3 OH229589 10.083 0.895 0.706 0.0265 -0.7407 0.1227 +24989TIP3 H129590 10.174 0.872 0.725 0.9560 0.8375 -2.0368 +24989TIP3 H229591 10.075 0.986 0.735 -0.6714 -0.6698 -0.2716 +24990TIP3 OH229592 0.316 0.698 3.787 -0.2192 -0.5665 0.3916 +24990TIP3 H129593 0.372 0.720 3.862 -1.4412 -2.1969 1.8525 +24990TIP3 H229594 0.378 0.679 3.716 0.9435 2.0507 0.6127 +24991TIP3 OH229595 3.529 0.874 20.917 -0.3385 0.0097 -0.0629 +24991TIP3 H129596 3.453 0.818 20.906 0.1167 -0.5658 -0.3363 +24991TIP3 H229597 3.569 0.844 20.999 -0.3115 0.1931 -0.0091 +24992TIP3 OH229598 2.024 2.138 1.664 0.2589 -0.4901 0.1994 +24992TIP3 H129599 1.992 2.059 1.621 -1.1260 0.4075 -0.4612 +24992TIP3 H229600 2.119 2.125 1.670 0.3916 -1.1103 -2.2238 +24993TIP3 OH229601 7.247 9.624 2.404 0.1366 -0.4905 -0.0794 +24993TIP3 H129602 7.214 9.678 2.475 2.5166 0.5920 0.3310 +24993TIP3 H229603 7.259 9.686 2.331 -0.1654 -1.1271 -0.6794 +24994TIP3 OH229604 1.783 0.578 22.354 0.2775 0.0487 0.2900 +24994TIP3 H129605 1.758 0.667 22.331 0.0731 -0.3616 -1.1703 +24994TIP3 H229606 1.733 0.522 22.295 0.4992 -1.0448 1.0805 +24995TIP3 OH229607 8.093 2.265 20.765 0.0913 -0.0587 0.4540 +24995TIP3 H129608 8.119 2.184 20.721 0.5883 -0.0455 0.7265 +24995TIP3 H229609 8.011 2.242 20.810 -1.1999 0.3015 -1.5953 +24996TIP3 OH229610 2.818 1.659 19.629 0.4177 -0.4417 0.0053 +24996TIP3 H129611 2.759 1.584 19.636 1.0672 -0.9966 -0.3761 +24996TIP3 H229612 2.787 1.721 19.695 -1.0263 -0.4130 -0.6604 +24997TIP3 OH229613 10.947 2.104 20.715 0.1327 0.2402 -0.1764 +24997TIP3 H129614 10.913 2.046 20.647 2.4933 0.7587 -1.9281 +24997TIP3 H229615 11.037 2.077 20.727 0.9832 2.7604 -0.2371 +24998TIP3 OH229616 6.364 5.533 0.990 0.0484 0.3518 -0.3865 +24998TIP3 H129617 6.318 5.520 0.908 -0.5701 -1.5822 0.2062 +24998TIP3 H229618 6.396 5.446 1.014 2.2667 1.2806 0.2588 +24999TIP3 OH229619 1.822 1.565 3.895 0.1275 0.0146 -0.2561 +24999TIP3 H129620 1.758 1.566 3.824 0.3220 0.4758 -0.4247 +24999TIP3 H229621 1.903 1.535 3.855 0.6065 1.6050 -0.5590 +25000TIP3 OH229622 7.888 7.552 2.717 -0.1897 -0.3522 0.8380 +25000TIP3 H129623 7.917 7.469 2.756 0.2829 -0.3066 0.5834 +25000TIP3 H229624 7.969 7.599 2.697 -0.2774 -1.2378 -2.1372 +25001TIP3 OH229625 0.005 1.028 1.815 0.0836 0.3171 -0.2375 +25001TIP3 H129626 -0.034 1.027 1.902 -0.1223 -0.6889 -0.3211 +25001TIP3 H229627 0.044 1.115 1.806 0.6852 0.2025 1.1096 +25002TIP3 OH229628 10.205 4.133 2.988 -0.5114 0.0518 -0.5226 +25002TIP3 H129629 10.195 4.203 2.923 0.6352 0.3214 -0.4430 +25002TIP3 H229630 10.223 4.055 2.936 0.1962 0.2260 -0.5541 +25003TIP3 OH229631 10.899 11.354 19.720 -0.0506 -0.2189 -0.0712 +25003TIP3 H129632 10.845 11.428 19.749 -1.1004 -0.8386 -0.3719 +25003TIP3 H229633 10.838 11.281 19.715 0.5825 -0.6961 -1.5058 +25004TIP3 OH229634 9.745 5.289 1.240 0.0100 0.1875 0.1230 +25004TIP3 H129635 9.773 5.381 1.250 -0.5523 0.4540 -0.7020 +25004TIP3 H229636 9.701 5.286 1.155 -0.6927 -0.6773 0.5073 +25005TIP3 OH229637 5.222 1.242 21.050 -0.1962 -0.7914 -0.4856 +25005TIP3 H129638 5.240 1.222 20.958 1.0834 0.7739 -0.6254 +25005TIP3 H229639 5.127 1.233 21.059 -0.9784 2.6308 -2.9878 +25006TIP3 OH229640 5.658 10.293 1.606 -0.0294 0.3151 -0.3738 +25006TIP3 H129641 5.651 10.286 1.511 0.3114 1.7835 -0.5242 +25006TIP3 H229642 5.751 10.309 1.623 -0.0228 -0.3065 0.2461 +25007TIP3 OH229643 6.069 4.705 19.736 0.8963 -0.0009 -0.2284 +25007TIP3 H129644 6.050 4.785 19.687 -2.8894 -0.6757 -0.2147 +25007TIP3 H229645 6.052 4.728 19.827 0.2922 -0.6314 -0.1697 +25008TIP3 OH229646 7.019 9.921 21.431 0.4196 0.2238 0.2524 +25008TIP3 H129647 7.012 9.947 21.339 -1.0583 -0.8951 0.0056 +25008TIP3 H229648 6.936 9.949 21.470 0.2987 -0.8612 0.8113 +25009TIP3 OH229649 5.267 4.527 0.285 0.4771 0.3314 0.2742 +25009TIP3 H129650 5.335 4.582 0.324 1.5890 0.3017 -1.5309 +25009TIP3 H229651 5.306 4.440 0.280 0.4417 0.3697 -1.0305 +25010TIP3 OH229652 1.038 5.257 2.055 -0.4185 -0.0411 -0.2098 +25010TIP3 H129653 0.982 5.263 2.133 0.7103 -0.0385 0.6185 +25010TIP3 H229654 1.039 5.347 2.020 -0.9183 -0.0401 -0.2326 +25011TIP3 OH229655 9.863 8.975 20.658 -0.3726 0.2835 -0.2736 +25011TIP3 H129656 9.801 8.967 20.586 0.9050 -1.1405 -1.2679 +25011TIP3 H229657 9.929 8.909 20.641 0.5471 0.6214 1.6572 +25012TIP3 OH229658 8.764 7.426 21.206 0.2674 -0.2623 0.1980 +25012TIP3 H129659 8.709 7.502 21.187 1.1428 0.7426 1.5249 +25012TIP3 H229660 8.798 7.399 21.121 -1.3013 -0.1777 -0.4966 +25013TIP3 OH229661 3.586 5.857 2.190 -1.1559 0.0954 0.4251 +25013TIP3 H129662 3.666 5.818 2.154 -0.4335 3.0197 -1.4304 +25013TIP3 H229663 3.515 5.820 2.137 -0.7961 -0.5869 0.4056 +25014TIP3 OH229664 5.803 8.005 0.115 0.4600 0.0924 0.3705 +25014TIP3 H129665 5.784 8.060 0.039 0.8511 -1.8482 -1.2196 +25014TIP3 H229666 5.718 7.967 0.139 0.6386 -0.7889 -0.3501 +25015TIP3 OH229667 2.683 11.053 20.011 -0.4755 0.1009 0.1547 +25015TIP3 H129668 2.601 11.027 20.054 -0.8073 -0.9073 -1.0039 +25015TIP3 H229669 2.730 10.971 19.999 0.1666 0.5239 -0.2544 +25016TIP3 OH229670 9.979 3.693 0.246 0.0558 -0.2428 -0.1599 +25016TIP3 H129671 9.947 3.769 0.295 0.2580 0.5327 -1.1905 +25016TIP3 H229672 10.045 3.653 0.302 -0.2484 0.1879 0.5112 +25017TIP3 OH229673 7.648 2.994 0.482 0.4089 -0.3564 -0.2452 +25017TIP3 H129674 7.668 3.070 0.536 -0.6801 -1.6743 2.1975 +25017TIP3 H229675 7.723 2.936 0.494 0.6521 -0.2125 -1.0485 +25018TIP3 OH229676 8.445 10.417 1.950 0.0992 0.2533 0.2483 +25018TIP3 H129677 8.362 10.409 1.902 1.1671 0.8696 -1.8355 +25018TIP3 H229678 8.437 10.498 2.000 -0.6594 0.1471 0.3112 +25019TIP3 OH229679 8.927 7.920 2.748 0.3086 0.2330 0.4411 +25019TIP3 H129680 8.842 7.940 2.785 0.4948 -0.6182 1.3994 +25019TIP3 H229681 8.949 7.996 2.694 -1.0357 0.4679 0.1838 +25020TIP3 OH229682 8.541 9.731 1.911 0.5755 -0.1996 -0.8710 +25020TIP3 H129683 8.541 9.813 1.960 -0.4295 -1.1777 0.8570 +25020TIP3 H229684 8.549 9.757 1.819 2.6375 1.6954 -0.2227 +25021TIP3 OH229685 6.740 5.187 1.136 0.1375 0.4579 -0.0815 +25021TIP3 H129686 6.744 5.153 1.226 0.4251 0.3303 -0.1421 +25021TIP3 H229687 6.756 5.111 1.081 -1.4219 0.2486 -0.2992 +25022TIP3 OH229688 2.228 0.329 0.787 -0.0176 -0.3748 -0.0684 +25022TIP3 H129689 2.241 0.348 0.880 0.2858 1.1614 -0.3959 +25022TIP3 H229690 2.316 0.333 0.750 -0.2897 0.4702 -0.6527 +25023TIP3 OH229691 8.652 4.211 0.709 0.5966 -0.2095 0.1038 +25023TIP3 H129692 8.643 4.305 0.725 1.2035 -0.1484 0.0723 +25023TIP3 H229693 8.591 4.171 0.772 -0.6833 0.2491 -0.7859 +25024TIP3 OH229694 7.198 10.134 0.177 0.3570 0.4474 0.0079 +25024TIP3 H129695 7.287 10.103 0.193 0.2642 0.3051 0.2548 +25024TIP3 H229696 7.147 10.054 0.163 0.1801 0.5052 0.3178 +25025TIP3 OH229697 9.676 2.900 0.563 -0.4653 0.2997 -0.0575 +25025TIP3 H129698 9.581 2.908 0.551 -1.3467 -3.0706 2.8793 +25025TIP3 H229699 9.713 2.925 0.478 -4.1045 0.0632 -1.9139 +25026TIP3 OH229700 6.522 0.234 0.288 0.4804 0.4270 0.2039 +25026TIP3 H129701 6.618 0.241 0.282 0.4622 -0.2236 -1.3363 +25026TIP3 H229702 6.506 0.141 0.303 0.0708 0.3890 -0.4537 +25027TIP3 OH229703 4.267 2.891 19.881 0.2643 0.2579 0.4916 +25027TIP3 H129704 4.255 2.836 19.803 0.5670 0.9028 -0.0193 +25027TIP3 H229705 4.298 2.831 19.948 0.5508 -0.2059 -0.0489 +25028TIP3 OH229706 6.577 4.393 1.422 -0.3631 -0.1992 0.0761 +25028TIP3 H129707 6.566 4.338 1.500 -1.9098 -0.6677 -0.4461 +25028TIP3 H229708 6.550 4.337 1.349 0.0875 0.5684 -0.7008 +25029TIP3 OH229709 5.679 9.216 1.978 -0.3755 0.5064 0.0742 +25029TIP3 H129710 5.625 9.236 2.054 0.1522 0.5940 0.4376 +25029TIP3 H229711 5.755 9.171 2.014 -0.3237 0.1588 -0.4542 +25030TIP3 OH229712 4.435 1.246 22.037 -0.3469 0.1605 -0.4720 +25030TIP3 H129713 4.352 1.279 22.000 -0.6916 -0.4548 -0.2605 +25030TIP3 H229714 4.501 1.271 21.973 -0.9125 -0.7648 -1.4562 +25031TIP3 OH229715 1.736 5.083 2.607 -0.3185 0.3740 -0.2881 +25031TIP3 H129716 1.666 5.039 2.656 0.9001 -0.5133 0.7422 +25031TIP3 H229717 1.702 5.171 2.591 -0.9143 0.6188 1.9431 +25032TIP3 OH229718 0.109 4.451 3.210 -0.0778 0.0846 -0.0891 +25032TIP3 H129719 0.179 4.509 3.238 0.2029 -0.7271 0.9690 +25032TIP3 H229720 0.059 4.433 3.290 0.5091 -1.9911 -0.1319 +25033TIP3 OH229721 6.927 1.463 19.543 -0.2296 0.8150 0.0958 +25033TIP3 H129722 6.880 1.526 19.488 0.1649 -0.5229 -1.8342 +25033TIP3 H229723 7.007 1.510 19.569 0.9533 0.6134 -2.8039 +25034TIP3 OH229724 4.904 10.373 21.937 0.3756 -0.3838 -0.3710 +25034TIP3 H129725 4.831 10.319 21.966 -0.0187 -0.2628 -1.1205 +25034TIP3 H229726 4.980 10.315 21.940 0.2528 -0.5231 0.3675 +25035TIP3 OH229727 2.517 8.480 20.319 0.3316 -0.4141 -0.0656 +25035TIP3 H129728 2.480 8.420 20.383 -3.2178 0.6317 -0.9199 +25035TIP3 H229729 2.524 8.564 20.364 -0.1898 -0.1638 -0.4358 +25036TIP3 OH229730 0.160 5.746 3.149 -0.5309 -0.1810 0.1643 +25036TIP3 H129731 0.173 5.663 3.195 0.6838 -0.4808 -0.6649 +25036TIP3 H229732 0.131 5.807 3.217 0.9458 -0.6699 1.2801 +25037TIP3 OH229733 2.486 10.299 21.541 -0.9313 -0.4762 -0.4819 +25037TIP3 H129734 2.488 10.205 21.524 -2.2454 -0.5343 -0.4243 +25037TIP3 H229735 2.491 10.339 21.454 0.6546 -0.5503 -0.4539 +25038TIP3 OH229736 5.692 4.533 3.692 -0.6457 -0.0100 0.4252 +25038TIP3 H129737 5.717 4.591 3.764 0.8521 -1.3581 1.0415 +25038TIP3 H229738 5.638 4.588 3.635 0.1665 1.7960 1.3063 +25039TIP3 OH229739 6.210 9.917 19.274 0.1141 -0.3914 -0.0609 +25039TIP3 H129740 6.247 10.005 19.273 0.2080 -0.3925 1.2271 +25039TIP3 H229741 6.258 9.869 19.206 0.4040 0.4092 -0.4310 +25040TIP3 OH229742 2.142 9.950 19.386 0.3303 0.1394 -0.0891 +25040TIP3 H129743 2.190 10.018 19.434 -1.8190 2.4407 -1.0158 +25040TIP3 H229744 2.105 9.995 19.311 -2.0398 -1.8288 -0.2124 +25041TIP3 OH229745 7.005 0.999 1.789 0.1933 -0.5012 -0.3446 +25041TIP3 H129746 7.024 1.024 1.880 2.4562 -0.7437 -0.6971 +25041TIP3 H229747 6.913 0.976 1.790 0.0246 0.0230 1.7798 +25042TIP3 OH229748 3.197 4.325 0.641 0.2327 0.5769 0.8509 +25042TIP3 H129749 3.204 4.387 0.714 1.1331 -0.0056 1.2754 +25042TIP3 H229750 3.106 4.334 0.611 -0.0312 1.1412 1.7641 +25043TIP3 OH229751 3.029 0.667 18.409 -0.3414 0.8333 -0.2532 +25043TIP3 H129752 3.050 0.624 18.492 1.8431 1.3734 -0.4565 +25043TIP3 H229753 3.016 0.595 18.347 -0.7522 0.4393 0.2909 +25044TIP3 OH229754 11.330 0.665 1.610 0.5516 -0.0449 -0.7960 +25044TIP3 H129755 11.379 0.585 1.632 0.1955 -0.3084 -0.9503 +25044TIP3 H229756 11.247 0.633 1.575 0.4244 0.3969 -0.8990 +25045TIP3 OH229757 11.311 3.787 0.387 -0.4992 -0.1908 0.3228 +25045TIP3 H129758 11.283 3.838 0.311 -0.0302 0.1434 0.3699 +25045TIP3 H229759 11.289 3.841 0.462 -0.8140 -0.4505 0.4210 +25046TIP3 OH229760 1.440 4.148 21.450 0.5317 0.1346 -0.1680 +25046TIP3 H129761 1.420 4.241 21.442 1.5547 0.3486 -0.3499 +25046TIP3 H229762 1.476 4.124 21.365 -0.3406 -0.5981 -0.3479 +25047TIP3 OH229763 5.958 4.855 2.261 -0.3830 0.4233 0.1302 +25047TIP3 H129764 6.036 4.802 2.244 0.0731 1.0007 0.3978 +25047TIP3 H229765 5.964 4.927 2.199 -0.5888 0.5870 0.2983 +25048TIP3 OH229766 7.647 3.916 0.464 -0.8512 -0.0962 -0.1853 +25048TIP3 H129767 7.588 3.865 0.409 -2.8535 -0.4952 2.1785 +25048TIP3 H229768 7.591 3.983 0.504 0.7382 0.8496 0.5696 +25049TIP3 OH229769 10.913 9.465 19.727 1.0937 0.1142 -0.0663 +25049TIP3 H129770 10.968 9.395 19.762 1.1366 -0.3447 -1.0173 +25049TIP3 H229771 10.859 9.422 19.660 -0.1614 0.6270 0.5735 +25050TIP3 OH229772 11.422 1.072 2.034 0.4030 0.0087 -0.2085 +25050TIP3 H129773 11.458 0.992 2.072 0.0184 -0.1903 -0.2528 +25050TIP3 H229774 11.359 1.103 2.099 1.2158 0.7884 0.2297 +25051TIP3 OH229775 6.894 7.590 3.295 0.4567 -0.0035 0.0845 +25051TIP3 H129776 6.879 7.532 3.370 1.2333 -0.7336 -0.3087 +25051TIP3 H229777 6.867 7.539 3.219 -1.3744 1.1358 -0.0695 +25052TIP3 OH229778 7.725 10.481 1.990 0.0882 0.8401 0.2366 +25052TIP3 H129779 7.756 10.494 2.079 1.3636 1.7435 -0.3102 +25052TIP3 H229780 7.642 10.529 1.985 -1.0536 -0.8863 1.4720 +25053TIP3 OH229781 6.676 2.161 20.626 -0.2657 -0.0867 -1.0104 +25053TIP3 H129782 6.701 2.180 20.535 2.3103 1.5539 -0.0806 +25053TIP3 H229783 6.760 2.148 20.671 -1.3358 1.0686 1.5041 +25054TIP3 OH229784 1.385 10.904 20.851 0.4466 -0.4792 -0.1341 +25054TIP3 H129785 1.377 10.981 20.795 -1.3816 0.4518 1.2743 +25054TIP3 H229786 1.342 10.930 20.933 -1.5981 -3.4861 -0.1072 +25055TIP3 OH229787 6.351 0.394 21.193 -0.0880 0.2516 0.3163 +25055TIP3 H129788 6.336 0.387 21.288 -1.7390 -1.2136 0.0004 +25055TIP3 H229789 6.319 0.311 21.158 -0.1854 1.0586 -1.6084 +25056TIP3 OH229790 2.696 3.186 0.460 -0.0212 0.4821 -0.4760 +25056TIP3 H129791 2.776 3.151 0.423 0.7067 -0.7545 2.0640 +25056TIP3 H229792 2.644 3.213 0.384 1.6008 -1.2616 -2.3019 +25057TIP3 OH229793 9.132 10.165 21.414 0.3259 -0.1307 0.3489 +25057TIP3 H129794 9.165 10.112 21.487 -0.1844 -0.3034 0.4573 +25057TIP3 H229795 9.093 10.102 21.355 2.0094 -0.1628 -0.8004 +25058TIP3 OH229796 0.608 3.051 0.077 0.5593 -0.3545 -0.7889 +25058TIP3 H129797 0.659 3.128 0.105 -0.2541 -0.3976 0.9260 +25058TIP3 H229798 0.524 3.087 0.049 0.3146 -0.5662 -0.3438 +25059TIP3 OH229799 3.823 9.994 1.439 0.7156 0.2510 0.8396 +25059TIP3 H129800 3.844 10.016 1.348 2.4666 1.5833 1.5099 +25059TIP3 H229801 3.728 9.986 1.440 0.6965 -0.2789 -1.2043 +25060TIP3 OH229802 8.681 7.907 2.310 -0.6145 -0.2715 -0.0194 +25060TIP3 H129803 8.668 7.991 2.354 -1.2294 -1.3779 2.0878 +25060TIP3 H229804 8.619 7.848 2.352 0.7584 -2.1246 -0.4188 +25061TIP3 OH229805 2.372 11.071 18.754 -0.6465 -0.3836 0.5645 +25061TIP3 H129806 2.388 11.070 18.849 0.1382 -0.5630 0.4401 +25061TIP3 H229807 2.417 11.151 18.724 -2.5404 0.7484 0.6001 +25062TIP3 OH229808 7.646 5.501 1.750 -0.2709 -0.0650 0.1351 +25062TIP3 H129809 7.582 5.527 1.817 -1.0384 -3.1959 0.7822 +25062TIP3 H229810 7.609 5.534 1.668 -1.0730 0.9357 0.8660 +25063TIP3 OH229811 3.300 3.101 21.207 -0.1669 -0.1558 0.1052 +25063TIP3 H129812 3.359 3.146 21.146 1.0140 -0.8376 0.7213 +25063TIP3 H229813 3.229 3.164 21.222 0.0644 0.4364 -1.1410 +25064TIP3 OH229814 5.649 3.366 22.348 -0.6421 0.1703 -0.3678 +25064TIP3 H129815 5.675 3.433 22.411 -1.4321 0.5311 -0.4094 +25064TIP3 H229816 5.570 3.326 22.385 -0.8526 0.0720 -0.9037 +25065TIP3 OH229817 2.136 1.145 21.339 0.1295 0.5858 0.0031 +25065TIP3 H129818 2.158 1.161 21.431 1.0483 -2.8753 0.5077 +25065TIP3 H229819 2.067 1.079 21.341 -1.6304 2.2081 -1.8541 +25066TIP3 OH229820 3.299 8.878 3.334 0.0480 0.2351 0.0519 +25066TIP3 H129821 3.381 8.916 3.366 -0.1493 -1.8098 3.5902 +25066TIP3 H229822 3.326 8.801 3.285 0.3060 0.1394 0.3347 +25067TIP3 OH229823 2.152 2.769 22.450 0.4494 -0.5217 -0.1494 +25067TIP3 H129824 2.181 2.708 22.518 -1.1465 0.9475 1.9740 +25067TIP3 H229825 2.232 2.812 22.422 1.1452 -1.0806 0.8872 +25068TIP3 OH229826 6.329 5.354 19.528 -0.0276 0.7672 0.5213 +25068TIP3 H129827 6.386 5.422 19.492 -0.3024 -0.1553 -1.7864 +25068TIP3 H229828 6.265 5.403 19.580 -0.2596 2.3181 -1.1121 +25069TIP3 OH229829 3.186 8.877 21.359 0.2751 -0.4108 0.1086 +25069TIP3 H129830 3.099 8.917 21.370 0.6852 0.1985 1.2192 +25069TIP3 H229831 3.189 8.807 21.423 1.2218 0.6572 1.2736 +25070TIP3 OH229832 6.650 5.153 2.480 0.0442 0.2316 0.6519 +25070TIP3 H129833 6.676 5.134 2.389 -0.5299 -1.7469 0.8464 +25070TIP3 H229834 6.559 5.181 2.474 0.3379 1.1919 0.5336 +25071TIP3 OH229835 5.827 1.552 0.336 -0.1993 0.2293 0.2979 +25071TIP3 H129836 5.802 1.461 0.318 -1.5674 0.5394 0.4723 +25071TIP3 H229837 5.876 1.548 0.417 0.5789 -0.4529 -0.1869 +25072TIP3 OH229838 3.274 7.010 0.368 0.1799 0.1295 0.3882 +25072TIP3 H129839 3.283 7.032 0.276 -1.0647 -0.2993 0.1501 +25072TIP3 H229840 3.279 7.094 0.414 -0.5823 0.4925 -0.1847 +25073TIP3 OH229841 8.566 8.998 1.635 -0.6378 0.0628 -0.0416 +25073TIP3 H129842 8.557 8.918 1.687 2.2769 -0.0645 0.4802 +25073TIP3 H229843 8.486 9.004 1.584 -0.5044 -3.8484 -0.9926 +25074TIP3 OH229844 10.025 9.684 2.539 -0.4797 0.1914 0.0815 +25074TIP3 H129845 10.001 9.621 2.472 -0.0612 0.4531 -0.3183 +25074TIP3 H229846 10.115 9.709 2.518 -0.7571 1.1772 0.0297 +25075TIP3 OH229847 3.905 2.595 4.003 -0.3814 -0.5346 -0.7748 +25075TIP3 H129848 3.984 2.574 4.052 0.3213 1.9209 -0.7328 +25075TIP3 H229849 3.850 2.517 4.012 1.3626 -1.6964 0.5094 +25076TIP3 OH229850 4.710 4.747 2.423 0.1186 -0.2496 0.1066 +25076TIP3 H129851 4.769 4.731 2.350 -1.2611 1.0652 -1.3867 +25076TIP3 H229852 4.746 4.824 2.467 -0.2659 0.3522 -0.6051 +25077TIP3 OH229853 3.346 5.077 22.291 0.4155 0.2167 0.4196 +25077TIP3 H129854 3.329 5.008 22.355 0.0401 -0.7920 -0.7379 +25077TIP3 H229855 3.409 5.135 22.334 1.0975 -1.0962 1.2278 +25078TIP3 OH229856 0.596 9.783 21.543 -0.0477 0.0548 -0.1123 +25078TIP3 H129857 0.531 9.740 21.599 0.3788 -1.2102 -0.5483 +25078TIP3 H229858 0.545 9.820 21.471 -0.4003 0.1022 0.1567 +25079TIP3 OH229859 8.537 1.651 19.702 -0.1168 0.2950 0.4611 +25079TIP3 H129860 8.556 1.669 19.610 0.8684 -1.4153 0.2886 +25079TIP3 H229861 8.442 1.645 19.707 -0.1273 -3.0486 -1.2263 +25080TIP3 OH229862 4.585 7.073 2.929 -0.0395 0.8409 -0.1429 +25080TIP3 H129863 4.571 7.160 2.968 -1.4989 0.1336 1.0220 +25080TIP3 H229864 4.497 7.040 2.912 0.5180 -0.1893 -1.1209 +25081TIP3 OH229865 4.780 9.647 21.913 -0.5442 -0.4219 -0.5317 +25081TIP3 H129866 4.734 9.628 21.831 -1.8036 1.1659 -0.2368 +25081TIP3 H229867 4.763 9.739 21.930 -1.7053 -1.0436 2.3307 +25082TIP3 OH229868 4.915 2.445 3.148 -0.2771 -0.1815 0.1476 +25082TIP3 H129869 4.901 2.352 3.167 -1.2567 0.0002 0.3810 +25082TIP3 H229870 5.009 2.452 3.130 -0.1499 -1.1716 0.3584 +25083TIP3 OH229871 4.385 2.356 2.533 0.1577 -0.1875 -0.7402 +25083TIP3 H129872 4.472 2.381 2.500 0.3374 0.2273 0.0335 +25083TIP3 H229873 4.343 2.314 2.458 -0.1264 2.3665 -2.1367 +25084TIP3 OH229874 11.282 3.591 3.482 -0.3581 0.3067 0.0020 +25084TIP3 H129875 11.303 3.676 3.521 -0.5235 0.1050 0.5297 +25084TIP3 H229876 11.366 3.547 3.473 -0.2650 0.5425 -0.3202 +25085TIP3 OH229877 1.999 3.647 2.849 0.0647 -0.1079 0.0015 +25085TIP3 H129878 2.042 3.691 2.922 -2.3045 1.5079 0.5211 +25085TIP3 H229879 1.992 3.715 2.781 -1.0299 -0.5200 -0.3199 +25086TIP3 OH229880 10.852 9.840 21.713 0.1858 -0.1879 0.3350 +25086TIP3 H129881 10.801 9.824 21.792 1.2326 0.6136 1.2141 +25086TIP3 H229882 10.848 9.935 21.700 1.1991 -0.1393 0.2681 +25087TIP3 OH229883 8.042 1.431 2.417 -0.0949 -0.1366 0.1827 +25087TIP3 H129884 7.975 1.498 2.402 0.9317 1.0100 0.5819 +25087TIP3 H229885 7.992 1.350 2.431 -1.3458 0.4550 -0.6847 +25088TIP3 OH229886 6.332 5.549 2.201 -0.1281 0.1284 0.4136 +25088TIP3 H129887 6.351 5.641 2.183 -0.3133 0.2308 0.7313 +25088TIP3 H229888 6.237 5.546 2.212 -0.6240 -0.6626 -2.8933 +25089TIP3 OH229889 9.300 6.225 0.797 0.2472 -0.3309 -0.7656 +25089TIP3 H129890 9.207 6.227 0.774 0.5742 2.5726 -2.2267 +25089TIP3 H229891 9.323 6.132 0.796 -2.7514 -1.2109 0.3418 +25090TIP3 OH229892 5.834 3.419 2.766 0.0147 -0.0193 -0.0706 +25090TIP3 H129893 5.860 3.352 2.829 0.4248 0.5123 0.3453 +25090TIP3 H229894 5.833 3.500 2.818 -2.5900 -0.0110 -0.0190 +25091TIP3 OH229895 0.333 1.407 1.902 -0.1969 0.3220 -0.1698 +25091TIP3 H129896 0.414 1.399 1.853 -0.2180 0.2614 -0.1958 +25091TIP3 H229897 0.284 1.477 1.858 -0.4983 -0.1773 -0.6392 +25092TIP3 OH229898 1.239 3.861 19.348 -0.1121 0.1204 0.5482 +25092TIP3 H129899 1.300 3.933 19.362 -0.2009 0.5923 -1.1946 +25092TIP3 H229900 1.290 3.796 19.298 -0.2719 -0.6670 1.3926 +25093TIP3 OH229901 8.801 0.377 1.168 0.5456 -0.2740 -0.4648 +25093TIP3 H129902 8.834 0.461 1.199 0.1593 -0.6111 0.9343 +25093TIP3 H229903 8.730 0.355 1.228 0.2373 -1.3133 -1.1808 +25094TIP3 OH229904 8.758 5.005 1.687 0.3988 0.5077 0.0042 +25094TIP3 H129905 8.697 5.076 1.705 -0.0790 0.1290 -0.1189 +25094TIP3 H229906 8.842 5.049 1.671 -0.1118 1.1042 -1.0964 +25095TIP3 OH229907 2.941 9.194 3.240 0.5220 -0.2146 0.2600 +25095TIP3 H129908 3.015 9.245 3.207 -1.1677 3.3944 1.5065 +25095TIP3 H229909 2.974 9.154 3.320 1.3972 0.5307 0.2904 +25096TIP3 OH229910 3.261 7.881 2.792 0.6117 -0.3653 0.6115 +25096TIP3 H129911 3.355 7.864 2.796 0.4888 -1.7371 -0.9403 +25096TIP3 H229912 3.248 7.923 2.707 -0.0739 0.8053 1.2667 +25097TIP3 OH229913 9.822 8.766 3.891 -0.4408 -0.0850 -0.3444 +25097TIP3 H129914 9.825 8.809 3.977 -0.0786 -0.0420 -0.3763 +25097TIP3 H229915 9.905 8.719 3.885 -1.3183 -1.7539 0.1792 +25098TIP3 OH229916 10.869 8.458 2.635 0.0827 -0.0351 -0.3344 +25098TIP3 H129917 10.890 8.364 2.638 0.8985 0.1499 0.1251 +25098TIP3 H229918 10.867 8.479 2.542 2.5611 0.0294 -0.4403 +25099TIP3 OH229919 2.643 7.612 2.127 0.3406 -0.1466 0.1236 +25099TIP3 H129920 2.620 7.540 2.187 -1.2593 0.3403 0.1353 +25099TIP3 H229921 2.663 7.685 2.185 -1.9919 0.5657 0.1572 +25100TIP3 OH229922 4.075 5.908 2.964 -0.1250 -0.1149 -0.0379 +25100TIP3 H129923 4.149 5.848 2.975 0.3551 0.3657 -0.6008 +25100TIP3 H229924 3.997 5.853 2.976 0.2165 -1.4073 -2.9756 +25101TIP3 OH229925 0.377 1.844 0.308 0.5163 -0.2515 0.2265 +25101TIP3 H129926 0.372 1.929 0.352 -0.0968 0.5506 -1.3097 +25101TIP3 H229927 0.457 1.848 0.256 0.3227 -0.5042 -0.0927 +25102TIP3 OH229928 5.260 2.212 1.746 0.2840 -0.1372 -0.0687 +25102TIP3 H129929 5.245 2.255 1.661 -1.4306 1.0255 0.7665 +25102TIP3 H229930 5.179 2.165 1.765 0.7432 -0.6080 0.8113 +25103TIP3 OH229931 7.225 0.919 3.638 -0.0372 -0.2312 0.8909 +25103TIP3 H129932 7.311 0.954 3.660 0.0465 -1.1080 2.0231 +25103TIP3 H229933 7.201 0.863 3.712 -0.9667 -1.1240 -0.0350 +25104TIP3 OH229934 3.706 3.027 20.151 0.4333 -0.2576 -0.1594 +25104TIP3 H129935 3.723 3.023 20.245 0.6102 1.2767 -0.0934 +25104TIP3 H229936 3.617 2.994 20.141 1.1145 -2.4071 0.2646 +25105TIP3 OH229937 11.004 9.681 21.496 0.9638 -0.0761 -0.0384 +25105TIP3 H129938 10.985 9.724 21.580 1.2492 -0.0008 -0.0134 +25105TIP3 H229939 10.971 9.743 21.430 -0.5237 -0.7444 0.0385 +25106TIP3 OH229940 6.091 5.272 3.764 0.4083 0.1653 0.2754 +25106TIP3 H129941 6.030 5.344 3.749 0.5120 0.3953 0.9009 +25106TIP3 H229942 6.118 5.283 3.855 1.4463 0.1095 -0.0172 +25107TIP3 OH229943 5.495 2.308 22.196 0.2364 -0.0554 -0.2493 +25107TIP3 H129944 5.443 2.294 22.274 -0.0827 1.2748 -0.1998 +25107TIP3 H229945 5.583 2.279 22.220 -0.5112 -2.8191 -0.5071 +25108TIP3 OH229946 9.338 3.371 21.697 -0.0291 0.1131 0.8537 +25108TIP3 H129947 9.410 3.341 21.753 -1.6711 -1.2207 2.3735 +25108TIP3 H229948 9.369 3.354 21.608 2.2626 1.3559 1.3387 +25109TIP3 OH229949 7.599 3.264 0.318 -0.4500 0.3663 0.2999 +25109TIP3 H129950 7.622 3.289 0.407 -0.3275 -0.4826 0.5151 +25109TIP3 H229951 7.507 3.236 0.324 0.6642 -3.7823 1.1044 +25110TIP3 OH229952 4.438 6.869 0.851 -0.4871 0.0025 0.3021 +25110TIP3 H129953 4.378 6.939 0.876 -1.5798 -0.4741 -0.8332 +25110TIP3 H229954 4.395 6.827 0.776 1.4004 -0.1946 -0.7346 +25111TIP3 OH229955 11.356 10.982 20.571 -0.1335 -0.1248 0.0883 +25111TIP3 H129956 11.390 11.056 20.520 1.5696 0.1337 1.4812 +25111TIP3 H229957 11.364 10.907 20.512 -1.2666 0.6499 -1.1123 +25112TIP3 OH229958 2.174 5.044 21.230 0.1300 0.4473 0.5041 +25112TIP3 H129959 2.109 5.060 21.162 0.2557 0.5135 0.3989 +25112TIP3 H229960 2.159 4.953 21.257 1.7903 -0.4713 -1.4580 +25113TIP3 OH229961 9.871 5.362 0.888 -0.1405 -0.3606 0.2978 +25113TIP3 H129962 9.853 5.455 0.881 -0.9133 -0.3166 2.2469 +25113TIP3 H229963 9.794 5.326 0.931 -0.0123 -1.9835 -0.7447 +25114TIP3 OH229964 2.945 2.121 1.574 0.1517 -0.2558 0.2908 +25114TIP3 H129965 2.937 2.088 1.664 1.9721 -0.0856 0.5554 +25114TIP3 H229966 2.948 2.216 1.583 -1.6990 -0.1243 -0.1650 +25115TIP3 OH229967 5.173 5.560 20.180 0.0609 -0.0605 -0.4289 +25115TIP3 H129968 5.209 5.478 20.213 2.1745 1.2306 0.7344 +25115TIP3 H229969 5.148 5.541 20.090 0.4439 -1.9785 -0.1787 +25116TIP3 OH229970 10.626 1.356 0.530 0.2522 0.4301 -0.0799 +25116TIP3 H129971 10.681 1.429 0.502 1.0926 -0.7989 -1.8173 +25116TIP3 H229972 10.687 1.291 0.563 -0.5289 0.6601 1.9574 +25117TIP3 OH229973 9.788 5.885 21.521 -0.2799 -0.1637 -0.2304 +25117TIP3 H129974 9.753 5.971 21.500 -1.1611 -0.4706 -0.0700 +25117TIP3 H229975 9.809 5.846 21.435 3.1160 1.3488 -0.2564 +25118TIP3 OH229976 0.048 1.380 21.731 -0.1102 -0.3356 -0.0251 +25118TIP3 H129977 0.052 1.377 21.827 2.1871 0.8715 -0.0262 +25118TIP3 H229978 0.018 1.469 21.711 1.2609 0.0680 -0.3998 +25119TIP3 OH229979 10.864 10.815 21.769 0.0095 -0.1277 0.5929 +25119TIP3 H129980 10.860 10.853 21.857 -1.6010 1.1958 -0.0104 +25119TIP3 H229981 10.773 10.809 21.741 0.3299 -2.5961 -0.1736 +25120TIP3 OH229982 6.467 8.116 2.258 0.3133 0.4158 -0.3212 +25120TIP3 H129983 6.562 8.119 2.250 0.4266 -0.4244 0.5914 +25120TIP3 H229984 6.446 8.024 2.271 -0.3788 0.8321 2.0233 +25121TIP3 OH229985 3.287 8.578 3.027 -0.6578 -0.2234 -0.0930 +25121TIP3 H129986 3.320 8.667 3.016 -0.6348 -0.0676 1.1408 +25121TIP3 H229987 3.192 8.587 3.027 -0.7154 0.3058 3.3415 +25122TIP3 OH229988 1.078 11.084 22.236 -0.4475 0.1039 -0.9853 +25122TIP3 H129989 0.991 11.067 22.199 -0.3004 0.5443 -1.5423 +25122TIP3 H229990 1.060 11.139 22.314 -0.6868 -0.0241 -0.9482 +25123TIP3 OH229991 8.487 9.476 1.949 -0.1337 -0.1517 -0.0198 +25123TIP3 H129992 8.509 9.563 1.913 1.3390 -0.8947 -1.0068 +25123TIP3 H229993 8.486 9.418 1.873 0.3497 -1.2772 0.8097 +25124TIP3 OH229994 5.673 3.798 19.453 -0.6052 -0.3178 0.2439 +25124TIP3 H129995 5.645 3.747 19.530 0.2888 -0.2323 0.6346 +25124TIP3 H229996 5.591 3.833 19.418 -1.6199 -3.9403 -1.4931 +25125TIP3 OH229997 3.663 5.189 0.740 -0.5625 0.1717 0.1978 +25125TIP3 H129998 3.754 5.218 0.752 -0.3058 0.1921 -1.5289 +25125TIP3 H229999 3.665 5.096 0.763 -0.2716 0.3330 0.8602 +25126TIP3 OH230000 1.660 4.587 20.724 0.4582 0.3043 0.3017 +25126TIP3 H130001 1.665 4.624 20.636 -2.2145 -1.0665 -0.5455 +25126TIP3 H230002 1.693 4.498 20.715 -2.6075 -0.9142 -0.1561 +25127TIP3 OH230003 5.836 0.864 21.741 -0.5728 -0.1651 -0.4134 +25127TIP3 H130004 5.816 0.881 21.833 -0.8269 0.2472 -0.5392 +25127TIP3 H230005 5.772 0.917 21.693 0.2744 0.5117 -0.8297 +25128TIP3 OH230006 11.019 4.728 1.264 0.1296 -0.5358 0.2369 +25128TIP3 H130007 11.011 4.701 1.173 0.6712 -0.2217 0.0865 +25128TIP3 H230008 11.107 4.765 1.270 -0.1290 0.0170 0.7362 +25129TIP3 OH230009 2.922 3.853 4.065 0.1132 -0.1778 -0.5681 +25129TIP3 H130010 2.916 3.766 4.025 1.8043 0.3358 -2.0914 +25129TIP3 H230011 2.867 3.909 4.009 0.6012 0.0927 -0.7861 +25130TIP3 OH230012 8.441 1.573 0.912 0.3462 -0.0434 -0.2418 +25130TIP3 H130013 8.488 1.629 0.974 0.2625 -2.6134 2.3488 +25130TIP3 H230014 8.366 1.625 0.885 2.5834 2.7690 -1.5953 +25131TIP3 OH230015 1.438 10.943 3.502 -0.1227 -0.6178 -0.4486 +25131TIP3 H130016 1.533 10.939 3.513 -0.2148 -2.1835 0.0419 +25131TIP3 H230017 1.414 11.030 3.533 0.8762 -1.0750 1.8348 +25132TIP3 OH230018 10.949 5.005 0.403 0.0720 0.6343 -0.1475 +25132TIP3 H130019 10.887 4.933 0.415 1.4534 -0.3848 1.1884 +25132TIP3 H230020 10.970 5.003 0.309 -1.2051 0.4499 -0.4594 +25133TIP3 OH230021 3.468 0.570 0.723 -0.2373 0.0120 -0.3469 +25133TIP3 H130022 3.462 0.535 0.812 -3.3063 1.5915 0.2150 +25133TIP3 H230023 3.506 0.657 0.733 1.0691 -0.4780 -0.8556 +25134TIP3 OH230024 1.980 3.850 1.379 0.8358 0.7138 -0.4442 +25134TIP3 H130025 2.050 3.794 1.413 -0.4962 -1.1406 -0.5935 +25134TIP3 H230026 1.911 3.789 1.354 -1.0953 2.4857 0.2645 +25135TIP3 OH230027 4.948 3.118 0.219 -0.0746 0.0756 -0.3177 +25135TIP3 H130028 5.041 3.133 0.202 -0.5277 5.1992 0.2321 +25135TIP3 H230029 4.910 3.101 0.132 0.9393 1.8404 -1.1682 +25136TIP3 OH230030 1.766 10.769 0.811 0.0098 -0.0843 -0.3140 +25136TIP3 H130031 1.769 10.863 0.791 -1.0658 -0.2525 -1.3350 +25136TIP3 H230032 1.736 10.728 0.731 -2.4376 -1.0003 0.9618 +25137TIP3 OH230033 7.479 4.736 1.280 -0.2237 0.5392 0.3301 +25137TIP3 H130034 7.528 4.655 1.268 2.8940 1.9730 2.2244 +25137TIP3 H230035 7.544 4.805 1.273 -2.9350 3.1888 -2.7570 +25138TIP3 OH230036 2.810 10.394 2.121 -0.0673 -0.1280 -0.0605 +25138TIP3 H130037 2.818 10.476 2.072 0.4315 -0.5947 -0.7744 +25138TIP3 H230038 2.860 10.409 2.201 -2.3704 1.2937 1.2248 +25139TIP3 OH230039 6.636 9.912 2.000 -0.2340 0.1988 0.3008 +25139TIP3 H130040 6.673 9.990 2.041 -1.4464 0.3139 1.2439 +25139TIP3 H230041 6.551 9.941 1.965 -1.0705 -0.8481 1.3719 +25140TIP3 OH230042 1.478 4.866 21.624 0.2252 0.2441 -0.1349 +25140TIP3 H130043 1.507 4.944 21.576 -0.7641 -0.7827 -2.5507 +25140TIP3 H230044 1.551 4.805 21.619 -0.0164 -0.0053 -0.7077 +25141TIP3 OH230045 4.829 2.709 1.881 0.1635 0.1670 -0.0441 +25141TIP3 H130046 4.839 2.649 1.955 -0.2607 -0.4418 -0.4707 +25141TIP3 H230047 4.813 2.652 1.806 -0.4756 0.8234 -0.4216 +25142TIP3 OH230048 6.251 8.613 22.092 0.2454 -1.2296 -0.3450 +25142TIP3 H130049 6.235 8.656 22.009 -0.3319 3.6001 1.9460 +25142TIP3 H230050 6.179 8.552 22.103 -2.4702 1.5556 -1.4031 +25143TIP3 OH230051 3.923 7.147 3.921 -0.0536 -0.1213 0.0843 +25143TIP3 H130052 3.974 7.228 3.920 -0.8732 0.4121 -0.4325 +25143TIP3 H230053 3.834 7.175 3.898 -0.4103 -1.1299 0.1855 +25144TIP3 OH230054 7.227 3.014 0.724 -0.9235 -0.5495 0.1389 +25144TIP3 H130055 7.143 3.046 0.691 -1.0220 0.0521 0.9418 +25144TIP3 H230056 7.292 3.048 0.662 -1.1957 -0.2880 -0.0060 +25145TIP3 OH230057 5.295 11.389 19.535 -0.1602 -0.8580 0.3829 +25145TIP3 H130058 5.242 11.359 19.460 -1.1870 -0.7199 1.0361 +25145TIP3 H230059 5.327 11.308 19.575 -0.1233 -0.9567 0.1560 +25146TIP3 OH230060 3.842 8.117 20.563 0.1020 -0.1805 0.7564 +25146TIP3 H130061 3.883 8.145 20.645 0.3180 -1.5176 1.1409 +25146TIP3 H230062 3.905 8.143 20.495 0.7875 -0.6617 1.1848 +25147TIP3 OH230063 4.529 2.816 21.446 0.2097 0.1358 0.0823 +25147TIP3 H130064 4.502 2.732 21.409 2.0171 -0.0775 -0.8683 +25147TIP3 H230065 4.613 2.835 21.404 0.5191 1.7430 1.3224 +25148TIP3 OH230066 2.671 8.474 1.073 -0.1317 0.7355 0.1059 +25148TIP3 H130067 2.597 8.488 1.014 -0.1515 -0.0538 -0.0571 +25148TIP3 H230068 2.748 8.500 1.022 -0.1274 -0.1500 -0.3453 +25149TIP3 OH230069 4.628 1.352 1.551 -0.4575 0.6586 -0.4139 +25149TIP3 H130070 4.628 1.331 1.645 -1.1050 0.2424 -0.5052 +25149TIP3 H230071 4.548 1.313 1.517 -1.0672 2.1659 -0.8314 +25150TIP3 OH230072 10.315 3.933 1.892 0.7280 0.3731 0.1749 +25150TIP3 H130073 10.370 3.868 1.935 2.2985 -0.0217 -2.2504 +25150TIP3 H230074 10.377 3.993 1.850 -0.6928 1.2865 -0.7101 +25151TIP3 OH230075 1.059 6.731 20.851 -0.3319 -0.0554 0.1797 +25151TIP3 H130076 1.061 6.749 20.945 1.8554 -1.6394 0.5155 +25151TIP3 H230077 1.123 6.792 20.814 -0.2639 -0.2907 -0.0964 +25152TIP3 OH230078 7.644 2.784 0.980 -0.1139 -0.5077 -0.0611 +25152TIP3 H130079 7.612 2.696 0.999 -0.9014 -0.0472 0.8080 +25152TIP3 H230080 7.620 2.799 0.888 -1.0670 -0.7449 0.1421 +25153TIP3 OH230081 11.431 7.267 2.588 -0.1402 0.0443 -0.0158 +25153TIP3 H130082 11.511 7.292 2.542 0.0771 0.0781 0.3764 +25153TIP3 H230083 11.396 7.350 2.622 -0.9872 0.1945 -1.1956 +25154TIP3 OH230084 1.546 4.256 21.784 -0.6962 0.8733 -0.1324 +25154TIP3 H130085 1.476 4.281 21.844 -1.9716 -0.2414 -1.0853 +25154TIP3 H230086 1.549 4.160 21.790 -0.4675 0.7845 -1.4107 +25155TIP3 OH230087 7.304 2.526 0.716 0.0007 0.1119 -0.4044 +25155TIP3 H130088 7.245 2.602 0.717 1.8913 1.6550 0.2634 +25155TIP3 H230089 7.362 2.542 0.642 0.0913 -0.9946 -0.5855 +25156TIP3 OH230090 6.034 0.872 22.171 0.1748 0.0120 0.0635 +25156TIP3 H130091 6.014 0.911 22.256 -0.4779 -0.8027 0.2938 +25156TIP3 H230092 5.948 0.851 22.133 0.4927 -0.7796 -0.2453 +25157TIP3 OH230093 4.854 7.980 1.262 -1.0408 -0.2487 0.0738 +25157TIP3 H130094 4.936 7.934 1.242 0.1521 0.3479 3.0732 +25157TIP3 H230095 4.864 8.066 1.221 0.1279 0.0045 0.8243 +25158TIP3 OH230096 3.040 0.924 3.741 -0.5710 -0.0965 -0.7833 +25158TIP3 H130097 3.117 0.896 3.692 0.1084 1.4557 -0.6425 +25158TIP3 H230098 3.029 1.016 3.720 -0.8988 0.3545 1.1268 +25159TIP3 OH230099 3.343 8.508 20.217 0.2136 0.2186 -0.9678 +25159TIP3 H130100 3.341 8.491 20.312 0.6627 -0.6088 -1.0950 +25159TIP3 H230101 3.322 8.601 20.209 -0.0335 0.2531 -0.0667 +25160TIP3 OH230102 1.476 2.116 3.556 1.2284 0.4969 -0.1239 +25160TIP3 H130103 1.473 2.101 3.650 -0.2199 1.1964 -0.0356 +25160TIP3 H230104 1.517 2.202 3.547 -2.1120 2.2765 0.1681 +25161TIP3 OH230105 8.167 0.791 21.721 0.1129 0.2153 0.4913 +25161TIP3 H130106 8.104 0.767 21.653 -0.3084 1.3029 0.4949 +25161TIP3 H230107 8.200 0.707 21.753 -0.3618 -0.3316 -0.4122 +25162TIP3 OH230108 9.833 1.403 19.406 -0.8521 0.3961 0.1441 +25162TIP3 H130109 9.852 1.483 19.454 -0.4802 -1.1357 2.8092 +25162TIP3 H230110 9.739 1.407 19.389 -1.3159 0.4200 2.3819 +25163TIP3 OH230111 7.527 8.884 20.644 0.2202 -0.0239 0.3607 +25163TIP3 H130112 7.477 8.956 20.682 0.7681 -0.4609 2.0004 +25163TIP3 H230113 7.461 8.825 20.608 -0.3859 0.0360 1.3411 +25164TIP3 OH230114 3.086 9.582 0.922 -0.2196 -0.3275 0.4025 +25164TIP3 H130115 3.059 9.498 0.958 2.1324 -0.4643 2.0900 +25164TIP3 H230116 3.173 9.566 0.886 -0.8534 0.7845 -1.8306 +25165TIP3 OH230117 3.229 10.176 21.995 -0.1800 -0.4276 -0.2057 +25165TIP3 H130118 3.191 10.118 21.929 -1.1040 1.0424 -1.0102 +25165TIP3 H230119 3.164 10.245 22.007 1.5096 1.2683 -0.3847 +25166TIP3 OH230120 1.701 3.501 19.713 0.5791 0.2170 -0.2970 +25166TIP3 H130121 1.784 3.546 19.695 0.3917 0.1352 -1.3764 +25166TIP3 H230122 1.678 3.458 19.632 -2.2364 3.0034 -1.2001 +25167TIP3 OH230123 1.060 8.607 0.084 -0.2490 0.0110 -0.4225 +25167TIP3 H130124 1.062 8.700 0.104 0.2721 0.3336 -1.8915 +25167TIP3 H230125 1.139 8.592 0.032 0.2124 -1.4621 0.6236 +25168TIP3 OH230126 4.553 4.618 20.836 -0.1540 -0.2325 -1.0259 +25168TIP3 H130127 4.550 4.713 20.844 0.6432 -0.2564 -0.2452 +25168TIP3 H230128 4.483 4.586 20.893 0.5725 -0.1503 -0.0654 +25169TIP3 OH230129 9.490 1.916 0.028 1.0610 -0.0641 -0.2203 +25169TIP3 H130130 9.570 1.896 0.077 1.8901 1.4099 -0.9223 +25169TIP3 H230131 9.488 2.011 0.023 -0.2599 -0.1111 -1.0205 +25170TIP3 OH230132 9.793 10.202 20.090 0.3611 -0.6705 -0.3672 +25170TIP3 H130133 9.703 10.203 20.124 -0.2260 1.4263 -1.7867 +25170TIP3 H230134 9.828 10.117 20.118 -2.6168 -2.3481 -1.2062 +25171TIP3 OH230135 4.339 3.386 1.818 -0.2626 -0.6193 0.3096 +25171TIP3 H130136 4.266 3.326 1.804 -0.7399 -0.1585 0.7553 +25171TIP3 H230137 4.404 3.335 1.865 -0.6369 -0.8037 0.6278 +25172TIP3 OH230138 10.152 1.621 19.854 -0.5172 -0.0644 0.0463 +25172TIP3 H130139 10.077 1.626 19.796 -1.4761 1.4244 1.3431 +25172TIP3 H230140 10.115 1.608 19.941 0.8439 -1.3110 0.4922 +25173TIP3 OH230141 2.243 2.265 20.309 -0.0565 0.2042 0.0054 +25173TIP3 H130142 2.232 2.245 20.402 1.4205 0.8668 0.3546 +25173TIP3 H230143 2.202 2.192 20.263 0.3866 -0.8156 1.1902 +25174TIP3 OH230144 8.109 1.656 0.095 0.0932 0.3800 0.2908 +25174TIP3 H130145 8.125 1.678 0.187 2.0655 2.7546 -0.4916 +25174TIP3 H230146 8.040 1.717 0.068 1.0445 1.2304 -0.2952 +25175TIP3 OH230147 8.153 2.686 2.133 -0.1356 -0.4125 -0.0363 +25175TIP3 H130148 8.132 2.779 2.143 -3.5457 -0.9911 -0.6635 +25175TIP3 H230149 8.212 2.682 2.058 -1.1289 1.1210 -0.9234 +25176TIP3 OH230150 0.579 9.353 20.235 -0.2204 0.3293 0.1589 +25176TIP3 H130151 0.524 9.276 20.250 -0.0952 0.5199 1.7722 +25176TIP3 H230152 0.517 9.426 20.227 -0.2793 0.2614 -0.0090 +25177TIP3 OH230153 11.001 10.592 3.095 -0.2937 0.2727 -0.3916 +25177TIP3 H130154 10.948 10.549 3.161 -0.6789 0.6337 -0.4605 +25177TIP3 H230155 11.024 10.522 3.033 -0.7599 0.1297 -0.4058 +25178TIP3 OH230156 11.514 0.990 0.869 0.1811 0.2630 0.1153 +25178TIP3 H130157 11.570 0.951 0.937 3.2875 2.6778 -0.7982 +25178TIP3 H230158 11.500 0.919 0.806 1.5799 -0.6941 0.8104 +25179TIP3 OH230159 8.265 1.219 20.099 -0.4282 0.0775 0.0835 +25179TIP3 H130160 8.214 1.176 20.030 1.8471 -1.0692 -0.9636 +25179TIP3 H230161 8.227 1.186 20.180 -1.9904 0.0505 -0.6079 +25180TIP3 OH230162 2.256 5.988 3.371 -0.2017 -0.4601 -0.2200 +25180TIP3 H130163 2.304 5.912 3.338 1.7355 0.4519 0.3371 +25180TIP3 H230164 2.303 6.063 3.334 -1.5563 0.4849 -0.0690 +25181TIP3 OH230165 10.371 2.536 1.000 -0.4524 -0.2264 0.1247 +25181TIP3 H130166 10.316 2.486 0.940 -0.4196 0.8649 -0.8531 +25181TIP3 H230167 10.350 2.502 1.086 0.1032 -2.4198 -0.5488 +25182TIP3 OH230168 5.966 7.376 19.653 0.9259 -0.2623 -0.5115 +25182TIP3 H130169 5.898 7.335 19.599 0.1460 -2.2833 1.8281 +25182TIP3 H230170 5.929 7.377 19.741 3.8376 -1.2179 0.8346 +25183TIP3 OH230171 4.520 9.911 0.318 -0.3693 0.3438 0.3767 +25183TIP3 H130172 4.571 9.978 0.273 -0.5404 2.3272 2.8821 +25183TIP3 H230173 4.438 9.905 0.268 0.3534 0.6733 -0.8866 +25184TIP3 OH230174 6.489 6.857 2.093 0.5551 -0.1304 -0.2820 +25184TIP3 H130175 6.488 6.923 2.162 1.2269 1.0774 -1.3636 +25184TIP3 H230176 6.397 6.833 2.082 0.4818 -0.7059 1.3274 +25185TIP3 OH230177 6.429 3.267 2.763 0.4928 0.6331 0.0247 +25185TIP3 H130178 6.425 3.341 2.824 -0.9701 0.3473 0.3099 +25185TIP3 H230179 6.423 3.307 2.676 0.1048 0.8905 0.1644 +25186TIP3 OH230180 8.389 2.361 0.660 0.8936 -0.2718 -0.1595 +25186TIP3 H130181 8.317 2.344 0.599 0.6286 -0.5299 0.2262 +25186TIP3 H230182 8.439 2.431 0.618 -0.2532 0.7506 0.1203 +25187TIP3 OH230183 7.937 7.261 1.011 0.6526 0.7475 0.1096 +25187TIP3 H130184 8.020 7.224 1.042 0.0735 -1.1744 -0.4640 +25187TIP3 H230185 7.957 7.298 0.925 0.7682 -0.5508 -0.4498 +25188TIP3 OH230186 10.768 0.204 3.169 -0.1359 0.5526 -0.3407 +25188TIP3 H130187 10.766 0.238 3.259 -0.1575 -0.8325 0.2077 +25188TIP3 H230188 10.854 0.163 3.161 -0.2093 0.5006 -0.8922 +25189TIP3 OH230189 7.206 9.191 0.458 0.3039 -0.5062 0.3880 +25189TIP3 H130190 7.236 9.224 0.373 -0.3772 0.2559 0.4354 +25189TIP3 H230191 7.187 9.098 0.442 2.8071 -1.1036 0.3988 +25190TIP3 OH230192 0.797 8.536 3.199 0.4097 -0.1660 0.2832 +25190TIP3 H130193 0.831 8.620 3.229 0.5910 -0.3733 0.6666 +25190TIP3 H230194 0.759 8.496 3.278 -1.5510 0.4403 -0.2930 +25191TIP3 OH230195 5.465 9.131 20.767 0.1600 -0.3844 0.4441 +25191TIP3 H130196 5.536 9.138 20.831 0.4088 0.6537 0.0646 +25191TIP3 H230197 5.510 9.108 20.685 0.1592 0.9436 0.0477 +25192TIP3 OH230198 9.525 1.350 0.907 -0.2670 0.0122 -0.3302 +25192TIP3 H130199 9.612 1.359 0.868 -0.3823 0.3772 -0.5049 +25192TIP3 H230200 9.507 1.256 0.902 0.9841 -0.3830 1.6063 +25193TIP3 OH230201 2.420 1.843 20.642 0.1917 0.2011 0.0542 +25193TIP3 H130202 2.470 1.816 20.719 0.6228 0.6343 -0.0647 +25193TIP3 H230203 2.484 1.843 20.571 -0.5976 -2.0143 -0.7243 +25194TIP3 OH230204 6.338 4.623 0.043 -0.1332 0.0801 -0.2678 +25194TIP3 H130205 6.306 4.696 -0.011 0.0605 0.4807 0.1577 +25194TIP3 H230206 6.367 4.664 0.124 -1.0602 -0.5928 0.4255 +25195TIP3 OH230207 5.661 5.199 20.417 -0.1568 -0.3600 0.3739 +25195TIP3 H130208 5.605 5.260 20.369 -1.2917 -1.0325 0.8193 +25195TIP3 H230209 5.720 5.163 20.350 1.2817 1.9600 0.2617 +25196TIP3 OH230210 1.885 11.370 19.100 -0.4640 0.4147 -0.1170 +25196TIP3 H130211 1.901 11.454 19.145 0.3038 0.0178 0.3722 +25196TIP3 H230212 1.905 11.388 19.008 -1.5249 1.0934 -0.2311 +25197TIP3 OH230213 11.464 7.687 2.501 -0.3835 -0.0021 -0.1782 +25197TIP3 H130214 11.491 7.678 2.410 -0.3791 -1.4141 -0.0581 +25197TIP3 H230215 11.543 7.665 2.551 -0.4907 0.3916 0.1689 +25198TIP3 OH230216 5.050 1.945 3.044 -0.3226 -0.1330 0.2362 +25198TIP3 H130217 4.979 1.925 3.106 0.2537 -1.0516 0.6227 +25198TIP3 H230218 5.019 2.022 2.996 -0.6637 0.8055 1.8636 +25199TIP3 OH230219 4.018 0.729 2.883 0.3101 0.0978 -0.1722 +25199TIP3 H130220 4.056 0.647 2.914 -1.1528 -0.0644 1.3751 +25199TIP3 H230221 4.024 0.787 2.959 1.5112 1.5225 -1.3083 +25200TIP3 OH230222 5.225 6.676 2.048 0.2395 -0.1780 -0.0387 +25200TIP3 H130223 5.146 6.638 2.085 -1.4279 0.8040 -2.3207 +25200TIP3 H230224 5.266 6.605 1.998 0.2126 -0.3983 0.2529 +25201TIP3 OH230225 3.209 6.835 1.476 -0.7941 -0.1624 0.0852 +25201TIP3 H130226 3.271 6.837 1.549 -1.1954 -1.9977 0.5472 +25201TIP3 H230227 3.145 6.903 1.497 -0.0836 0.3409 0.6711 +25202TIP3 OH230228 7.840 2.674 0.188 -0.1921 0.1689 0.1127 +25202TIP3 H130229 7.875 2.647 0.103 2.4757 -0.8979 1.4438 +25202TIP3 H230230 7.912 2.662 0.249 -1.8476 1.4101 2.4900 +25203TIP3 OH230231 4.781 4.043 3.340 0.3177 -0.5842 -0.4266 +25203TIP3 H130232 4.738 3.957 3.337 2.2805 -1.7157 1.2199 +25203TIP3 H230233 4.832 4.042 3.421 2.6540 1.0218 -1.7441 +25204TIP3 OH230234 10.557 0.348 2.623 -0.4929 0.4087 0.6903 +25204TIP3 H130235 10.496 0.311 2.687 -1.3075 1.4700 0.5615 +25204TIP3 H230236 10.507 0.352 2.541 -0.1248 0.9161 0.4823 +25205TIP3 OH230237 2.935 0.713 19.657 -0.1163 0.3032 0.3383 +25205TIP3 H130238 2.999 0.685 19.591 0.3541 0.3367 0.7657 +25205TIP3 H230239 2.967 0.674 19.739 -0.8557 0.0095 0.4933 +25206TIP3 OH230240 4.724 3.068 18.794 -0.0605 -0.4351 0.0040 +25206TIP3 H130241 4.710 3.134 18.862 0.8235 2.0487 -2.0621 +25206TIP3 H230242 4.817 3.048 18.798 -0.0572 -0.4861 -0.3087 +25207TIP3 OH230243 6.837 10.782 2.704 0.3937 -0.0524 0.0523 +25207TIP3 H130244 6.916 10.734 2.677 1.4352 0.7038 1.5823 +25207TIP3 H230245 6.814 10.745 2.789 -0.2769 0.4497 0.0956 +25208TIP3 OH230246 6.085 3.602 21.419 0.2080 0.6228 -0.3000 +25208TIP3 H130247 6.001 3.631 21.455 0.2802 0.4921 -0.0227 +25208TIP3 H230248 6.071 3.510 21.397 0.7785 0.1181 1.3334 +25209TIP3 OH230249 10.528 8.342 21.357 -0.4580 0.0836 0.1294 +25209TIP3 H130250 10.481 8.278 21.411 -0.6402 0.3834 0.3330 +25209TIP3 H230251 10.473 8.353 21.280 -0.1006 -0.4952 -0.2181 +25210TIP3 OH230252 10.550 10.489 3.087 -1.0180 -0.2337 -0.2442 +25210TIP3 H130253 10.602 10.551 3.139 -0.5756 -1.7724 1.2501 +25210TIP3 H230254 10.510 10.542 3.018 -0.3682 1.6301 0.7586 +25211TIP3 OH230255 8.649 2.152 3.410 -0.2338 -0.0349 -0.4742 +25211TIP3 H130256 8.558 2.135 3.384 -1.0269 3.5144 -0.4838 +25211TIP3 H230257 8.650 2.139 3.504 -0.9844 0.6544 -0.3595 +25212TIP3 OH230258 7.881 8.364 21.002 -0.1930 -0.2757 -0.2721 +25212TIP3 H130259 7.815 8.425 21.033 0.8570 -0.1724 1.9270 +25212TIP3 H230260 7.962 8.392 21.046 0.9518 -1.4518 -1.5286 +25213TIP3 OH230261 0.519 8.948 20.514 -0.2416 0.2577 0.1690 +25213TIP3 H130262 0.430 8.936 20.548 -0.3364 -0.5535 -0.3352 +25213TIP3 H230263 0.528 9.043 20.503 -1.3081 0.2996 -0.4716 +25214TIP3 OH230264 1.555 9.443 1.566 -0.1814 -0.3099 -0.1356 +25214TIP3 H130265 1.499 9.409 1.495 -0.2245 0.4055 -0.4484 +25214TIP3 H230266 1.577 9.531 1.538 1.9193 -0.9121 -0.5030 +25215TIP3 OH230267 8.346 10.778 3.123 0.3032 0.2258 -0.2395 +25215TIP3 H130268 8.438 10.795 3.140 1.1068 -2.8402 -0.8571 +25215TIP3 H230269 8.301 10.803 3.204 1.9377 0.0570 0.7618 +25216TIP3 OH230270 9.162 9.066 0.391 0.7312 0.5461 0.0941 +25216TIP3 H130271 9.191 9.086 0.480 1.3602 0.1311 -0.0163 +25216TIP3 H230272 9.224 9.001 0.359 -0.0939 -0.0786 -0.2822 +25217TIP3 OH230273 9.864 10.539 19.874 -0.0958 1.1340 -0.6296 +25217TIP3 H130274 9.779 10.502 19.897 -0.7438 1.8870 -1.6879 +25217TIP3 H230275 9.899 10.574 19.956 0.8089 -2.1733 0.5552 +25218TIP3 OH230276 1.936 8.385 19.873 -0.3431 -0.5946 0.8601 +25218TIP3 H130277 2.012 8.418 19.922 0.9892 -0.6342 -1.0865 +25218TIP3 H230278 1.866 8.446 19.895 0.4971 0.0056 1.9824 +25219TIP3 OH230279 8.374 5.110 2.329 -0.5842 -0.4300 0.1253 +25219TIP3 H130280 8.288 5.153 2.331 -0.2994 0.2037 -0.7503 +25219TIP3 H230281 8.405 5.115 2.419 -1.5342 -0.8121 0.4870 +25220TIP3 OH230282 11.484 7.926 1.999 0.1239 -0.2864 0.3132 +25220TIP3 H130283 11.391 7.920 1.977 0.0645 -3.0173 0.9947 +25220TIP3 H230284 11.528 7.872 1.933 1.1957 0.5756 0.2950 +25221TIP3 OH230285 3.033 0.303 1.440 0.7627 -0.2434 0.5640 +25221TIP3 H130286 3.127 0.283 1.440 0.5520 -1.2972 1.2299 +25221TIP3 H230287 3.010 0.309 1.532 0.5778 2.1363 0.4168 +25222TIP3 OH230288 10.367 8.763 0.908 0.5158 0.0208 0.5670 +25222TIP3 H130289 10.446 8.752 0.960 1.0660 -2.4254 -0.6693 +25222TIP3 H230290 10.383 8.714 0.828 -1.6341 0.8246 -0.4533 +25223TIP3 OH230291 3.832 2.179 20.450 -0.0710 0.3258 -0.1876 +25223TIP3 H130292 3.843 2.110 20.384 1.1672 1.8616 -1.6766 +25223TIP3 H230293 3.748 2.219 20.429 0.2238 0.6750 -0.7166 +25224TIP3 OH230294 0.705 9.370 0.069 -0.0764 -0.0050 0.2629 +25224TIP3 H130295 0.702 9.279 0.041 1.0957 0.3139 -0.9783 +25224TIP3 H230296 0.663 9.418 -0.003 -1.3160 0.4020 1.2105 +25225TIP3 OH230297 6.499 0.168 21.941 -0.2389 0.2032 0.1637 +25225TIP3 H130298 6.482 0.075 21.957 1.6200 -0.2319 -0.1473 +25225TIP3 H230299 6.574 0.188 21.998 1.2697 0.7266 -1.9021 +25226TIP3 OH230300 11.025 0.266 22.467 -0.3166 0.4185 0.0075 +25226TIP3 H130301 11.052 0.177 22.443 2.3172 1.7838 -2.8283 +25226TIP3 H230302 10.962 0.291 22.399 1.0486 1.5461 -0.9276 +25227TIP3 OH230303 9.352 9.679 0.560 0.2147 0.0166 0.0839 +25227TIP3 H130304 9.265 9.714 0.540 1.2994 1.8753 -1.8848 +25227TIP3 H230305 9.359 9.601 0.505 -0.6446 -0.9329 1.2640 +25228TIP3 OH230306 8.172 8.830 21.351 -0.1382 0.3919 -0.5026 +25228TIP3 H130307 8.093 8.860 21.396 -1.0490 1.0383 -2.4287 +25228TIP3 H230308 8.182 8.739 21.380 -0.7339 0.7259 0.8639 +25229TIP3 OH230309 4.062 9.631 0.109 0.1063 0.4356 -0.4203 +25229TIP3 H130310 4.140 9.612 0.161 -1.5024 1.8846 2.8096 +25229TIP3 H230311 4.051 9.554 0.053 3.5252 -0.0027 -0.7360 +25230TIP3 OH230312 5.691 10.379 19.759 0.3566 0.2091 0.1714 +25230TIP3 H130313 5.769 10.370 19.704 1.8374 0.2923 2.1512 +25230TIP3 H230314 5.721 10.431 19.834 -1.6555 0.3743 0.9054 +25231TIP3 OH230315 5.947 5.117 19.958 0.1357 -0.2043 -0.2715 +25231TIP3 H130316 5.895 5.128 19.878 -1.9398 1.3291 1.1914 +25231TIP3 H230317 6.009 5.189 19.956 -1.3003 1.1115 0.4368 +25232TIP3 OH230318 4.324 6.067 19.310 0.3784 0.2684 -0.2478 +25232TIP3 H130319 4.272 6.039 19.235 0.4443 1.0355 -0.5861 +25232TIP3 H230320 4.388 5.996 19.323 -0.6006 -0.5834 0.0515 +25233TIP3 OH230321 8.829 4.954 2.275 0.0163 -0.2018 -0.2097 +25233TIP3 H130322 8.771 5.018 2.234 1.9473 2.9683 1.6271 +25233TIP3 H230323 8.901 4.943 2.213 -0.3322 -0.6248 -0.5411 +25234TIP3 OH230324 4.411 1.672 21.053 -0.0485 -0.0257 0.0042 +25234TIP3 H130325 4.352 1.712 20.989 1.0418 -2.4241 -2.7109 +25234TIP3 H230326 4.356 1.610 21.101 -0.5063 0.4729 0.1325 +25235TIP3 OH230327 1.528 1.929 19.867 0.6810 0.1807 0.5507 +25235TIP3 H130328 1.561 1.994 19.929 -2.0591 1.4770 0.8328 +25235TIP3 H230329 1.471 1.873 19.920 1.5708 -1.3466 -0.0567 +25236TIP3 OH230330 2.022 7.548 1.289 -0.2680 -0.1590 -0.1525 +25236TIP3 H130331 1.936 7.525 1.252 -0.8303 0.0102 1.0068 +25236TIP3 H230332 2.028 7.643 1.276 -0.6408 -0.0351 0.5040 +25237TIP3 OH230333 3.978 11.356 19.366 0.0500 0.0199 -0.2370 +25237TIP3 H130334 3.908 11.420 19.358 0.8112 0.7863 -0.9893 +25237TIP3 H230335 4.015 11.372 19.453 -0.9993 -0.7319 0.3806 +25238TIP3 OH230336 6.944 4.001 2.878 -0.0307 -0.1441 0.3043 +25238TIP3 H130337 6.942 4.051 2.796 -1.7508 1.3659 1.1702 +25238TIP3 H230338 6.857 3.960 2.883 0.1866 -0.5278 1.1748 +25239TIP3 OH230339 5.449 11.125 3.245 0.0117 0.5807 0.8657 +25239TIP3 H130340 5.445 11.155 3.335 1.0749 -0.1277 1.1669 +25239TIP3 H230341 5.388 11.182 3.198 1.7450 3.0914 1.4238 +25240TIP3 OH230342 8.089 5.168 0.727 0.1818 -0.5067 -0.1419 +25240TIP3 H130343 8.010 5.221 0.719 0.1333 -0.5344 0.1463 +25240TIP3 H230344 8.095 5.120 0.645 -0.5304 -1.1050 0.1439 +25241TIP3 OH230345 5.276 0.119 3.281 0.0022 -0.4066 -0.7735 +25241TIP3 H130346 5.333 0.176 3.229 0.0068 -1.3862 -1.8945 +25241TIP3 H230347 5.309 0.031 3.265 -0.4937 -0.7993 0.2938 +25242TIP3 OH230348 9.134 9.815 2.442 -0.3898 -0.2171 -0.1293 +25242TIP3 H130349 9.078 9.803 2.364 0.1232 -0.1980 -0.5062 +25242TIP3 H230350 9.076 9.797 2.516 -0.9258 -0.0962 -0.5101 +25243TIP3 OH230351 11.194 10.250 1.845 0.0449 0.3482 -0.4141 +25243TIP3 H130352 11.165 10.295 1.766 -1.5478 1.1866 0.5963 +25243TIP3 H230353 11.113 10.230 1.893 0.2997 -5.5408 -1.6559 +25244TIP3 OH230354 5.839 1.403 20.338 0.2929 -0.6269 0.0091 +25244TIP3 H130355 5.858 1.309 20.335 2.8456 -0.1980 0.6094 +25244TIP3 H230356 5.917 1.442 20.377 -0.8029 1.7443 -0.0172 +25245TIP3 OH230357 0.382 0.344 0.290 -0.4316 0.1302 0.8709 +25245TIP3 H130358 0.305 0.316 0.240 -0.8866 1.5534 0.7303 +25245TIP3 H230359 0.453 0.344 0.226 -0.0336 -2.1432 1.2119 +25246TIP3 OH230360 6.037 6.957 0.357 0.2829 0.1007 -0.0488 +25246TIP3 H130361 6.002 6.869 0.346 1.2316 -0.3544 0.4777 +25246TIP3 H230362 6.130 6.949 0.337 0.4199 0.9396 0.2094 +25247TIP3 OH230363 5.361 2.449 0.092 0.0895 0.2748 0.2932 +25247TIP3 H130364 5.432 2.482 0.036 0.1832 1.6285 1.1702 +25247TIP3 H230365 5.369 2.499 0.173 1.5066 -3.3048 2.5793 +25248TIP3 OH230366 8.936 1.738 3.140 0.3139 -0.0631 0.4046 +25248TIP3 H130367 9.003 1.682 3.100 0.3797 -0.1967 0.7003 +25248TIP3 H230368 8.941 1.820 3.090 1.2412 0.2153 0.9339 +25249TIP3 OH230369 10.050 8.131 1.737 -0.3665 0.1111 -0.0155 +25249TIP3 H130370 10.009 8.103 1.818 0.2261 0.6370 0.4820 +25249TIP3 H230371 9.995 8.096 1.668 -0.2825 -1.2642 0.5899 +25250TIP3 OH230372 11.420 10.953 1.078 0.0070 0.3494 -0.6591 +25250TIP3 H130373 11.355 11.009 1.037 -0.7092 1.1772 1.4770 +25250TIP3 H230374 11.374 10.912 1.152 1.4843 -0.2630 -0.0264 +25251TIP3 OH230375 6.687 1.261 21.475 0.5859 0.0122 0.1809 +25251TIP3 H130376 6.779 1.265 21.450 0.0123 1.3088 -2.0318 +25251TIP3 H230377 6.644 1.217 21.401 -0.6272 -0.2684 1.0215 +25252TIP3 OH230378 5.362 8.841 0.354 0.5160 -0.6062 0.3393 +25252TIP3 H130379 5.287 8.892 0.386 0.0577 -0.7654 -0.4640 +25252TIP3 H230380 5.432 8.905 0.346 -0.1239 -0.0315 -0.9028 +25253TIP3 OH230381 4.072 1.816 0.771 0.2121 0.0273 0.4445 +25253TIP3 H130382 4.063 1.804 0.866 0.4174 -0.0710 0.4530 +25253TIP3 H230383 4.013 1.889 0.750 2.0210 1.7524 1.0542 +25254TIP3 OH230384 4.335 1.963 0.372 -0.1481 -0.2690 -0.2040 +25254TIP3 H130385 4.428 1.940 0.380 0.0303 0.1837 -0.9111 +25254TIP3 H230386 4.335 2.052 0.337 -0.8456 -0.6905 -1.3392 +25255TIP3 OH230387 10.453 2.696 0.478 -0.7035 0.4980 0.0153 +25255TIP3 H130388 10.396 2.662 0.547 -1.2202 0.7621 -0.2753 +25255TIP3 H230389 10.463 2.623 0.417 -0.5271 0.3736 0.1916 +25256TIP3 OH230390 0.244 7.125 18.493 0.3585 0.0736 -0.2133 +25256TIP3 H130391 0.173 7.062 18.483 1.2035 -1.0452 0.5871 +25256TIP3 H230392 0.321 7.081 18.458 1.2006 0.1609 1.4076 +25257TIP3 OH230393 5.450 2.734 3.351 0.2953 -0.1416 0.1906 +25257TIP3 H130394 5.538 2.725 3.388 -0.4760 -0.0713 2.1401 +25257TIP3 H230395 5.420 2.644 3.340 0.1710 -0.1606 0.6610 +25258TIP3 OH230396 6.121 6.232 1.588 0.0293 -0.0727 -0.1771 +25258TIP3 H130397 6.132 6.237 1.493 -0.8101 -1.9142 -0.4100 +25258TIP3 H230398 6.132 6.139 1.608 -3.4161 -0.3428 1.0096 +25259TIP3 OH230399 0.624 8.326 21.472 0.7487 0.7580 -0.2514 +25259TIP3 H130400 0.628 8.286 21.559 1.6794 -0.7628 -0.9563 +25259TIP3 H230401 0.599 8.417 21.489 0.9412 0.5061 1.6020 +25260TIP3 OH230402 6.818 7.394 21.105 0.7304 0.1807 0.1609 +25260TIP3 H130403 6.820 7.386 21.010 0.9328 -0.5976 0.2256 +25260TIP3 H230404 6.770 7.475 21.122 1.7827 0.9996 -0.6393 +25261TIP3 OH230405 3.526 0.704 2.366 0.3698 0.1874 0.0239 +25261TIP3 H130406 3.568 0.753 2.436 -1.1132 1.6469 -0.0586 +25261TIP3 H230407 3.443 0.675 2.404 0.0648 0.0080 -0.7695 +25262TIP3 OH230408 3.453 5.923 0.553 0.1730 -0.0763 0.5996 +25262TIP3 H130409 3.403 5.905 0.473 0.3808 1.6060 0.0485 +25262TIP3 H230410 3.463 5.837 0.594 0.0362 -1.0014 -1.1668 +25263TIP3 OH230411 6.446 1.538 18.949 -0.0604 0.8134 -0.6090 +25263TIP3 H130412 6.529 1.576 18.979 -0.5517 0.7702 0.9014 +25263TIP3 H230413 6.466 1.500 18.864 1.7978 -0.2853 0.2503 +25264TIP3 OH230414 3.951 8.867 1.155 0.1688 -0.3607 0.1155 +25264TIP3 H130415 4.017 8.902 1.095 -1.6160 -1.7649 -2.9398 +25264TIP3 H230416 3.868 8.878 1.108 -1.2917 -2.1527 2.0910 +25265TIP3 OH230417 5.893 11.199 1.910 0.3590 0.5567 0.0498 +25265TIP3 H130418 5.909 11.287 1.878 -1.9616 1.2615 0.6335 +25265TIP3 H230419 5.968 11.148 1.879 0.4261 2.1196 -2.6681 +25266TIP3 OH230420 1.989 5.182 2.542 -0.2504 0.0980 -0.5368 +25266TIP3 H130421 1.987 5.273 2.571 -1.0682 -0.8339 2.6912 +25266TIP3 H230422 1.900 5.150 2.557 0.4777 -1.7126 0.1880 +25267TIP3 OH230423 7.725 3.384 0.098 -0.2883 -0.4411 0.1605 +25267TIP3 H130424 7.688 3.380 0.186 -0.4868 -1.7251 0.0330 +25267TIP3 H230425 7.696 3.304 0.055 0.3126 -0.1302 -0.8803 +25268TIP3 OH230426 0.352 1.788 3.794 0.1143 0.4163 0.3968 +25268TIP3 H130427 0.354 1.697 3.766 1.6874 0.1646 1.2243 +25268TIP3 H230428 0.277 1.826 3.748 -1.2777 -1.5603 0.9049 +25269TIP3 OH230429 0.984 4.877 22.451 -0.3713 0.0400 0.1341 +25269TIP3 H130430 1.072 4.884 22.488 -0.5876 0.6343 0.5530 +25269TIP3 H230431 0.978 4.951 22.389 -0.3968 -0.3021 -0.2748 +25270TIP3 OH230432 8.939 4.868 21.364 -0.4130 -0.0436 0.2832 +25270TIP3 H130433 8.851 4.842 21.337 -0.5248 -0.4588 1.0058 +25270TIP3 H230434 8.928 4.956 21.399 -0.4768 0.0417 0.0493 +25271TIP3 OH230435 6.357 0.184 20.809 0.3933 -0.7570 -0.0856 +25271TIP3 H130436 6.409 0.103 20.811 -1.4510 -1.9961 1.1560 +25271TIP3 H230437 6.268 0.155 20.787 -1.2304 0.2590 4.1449 +25272TIP3 OH230438 6.668 9.242 3.033 -0.1858 -0.2048 0.2762 +25272TIP3 H130439 6.687 9.328 3.072 -0.9977 -0.3373 1.0008 +25272TIP3 H230440 6.681 9.255 2.939 0.8183 0.3972 0.4784 +25273TIP3 OH230441 8.795 4.107 19.470 -0.4339 0.2543 0.2247 +25273TIP3 H130442 8.784 4.155 19.388 -0.2894 -0.4897 -0.2316 +25273TIP3 H230443 8.707 4.104 19.508 -0.3642 1.3330 0.5287 +25274TIP3 OH230444 9.739 0.646 21.325 -0.0781 0.7135 0.4682 +25274TIP3 H130445 9.780 0.731 21.309 1.3527 -0.2651 -1.6971 +25274TIP3 H230446 9.799 0.583 21.284 -3.5270 -0.9009 -2.6732 +25275TIP3 OH230447 7.832 5.908 2.507 -0.3338 0.0786 0.5588 +25275TIP3 H130448 7.917 5.870 2.486 -1.2343 -0.9239 -1.6205 +25275TIP3 H230449 7.847 6.003 2.508 0.5700 0.0007 -1.1928 +25276TIP3 OH230450 10.181 8.728 21.743 0.0685 -0.4071 0.2253 +25276TIP3 H130451 10.271 8.723 21.710 1.3887 0.3644 3.3278 +25276TIP3 H230452 10.179 8.809 21.794 -1.5175 -1.7582 2.4722 +25277TIP3 OH230453 3.557 3.199 3.024 0.1957 -0.3628 -0.3890 +25277TIP3 H130454 3.565 3.110 2.990 2.7312 -0.0864 -0.6771 +25277TIP3 H230455 3.531 3.252 2.949 -0.7752 -0.7434 -0.3379 +25278TIP3 OH230456 6.194 3.205 3.797 -0.6644 -0.0910 -0.1654 +25278TIP3 H130457 6.106 3.177 3.770 -1.1261 -0.1438 1.3021 +25278TIP3 H230458 6.234 3.127 3.833 -0.6109 0.2998 0.6334 +25279TIP3 OH230459 6.255 0.376 1.124 -0.1028 -0.2320 -0.0114 +25279TIP3 H130460 6.298 0.374 1.210 1.5308 0.5147 -0.7527 +25279TIP3 H230461 6.218 0.289 1.113 -0.2804 -0.3481 1.4194 +25280TIP3 OH230462 1.092 0.435 19.326 0.4363 0.1459 -0.2669 +25280TIP3 H130463 1.045 0.487 19.391 0.8409 -0.2711 0.3660 +25280TIP3 H230464 1.101 0.349 19.365 0.5551 -0.1564 -0.9420 +25281TIP3 OH230465 0.107 9.160 22.014 0.6322 0.3687 0.0782 +25281TIP3 H130466 0.089 9.188 22.104 -3.0005 1.7725 -0.9371 +25281TIP3 H230467 0.189 9.205 21.991 0.7676 1.2794 2.1317 +25282TIP3 OH230468 4.684 10.237 0.392 0.5478 -0.0303 0.3489 +25282TIP3 H130469 4.702 10.330 0.382 0.5603 0.0598 1.1380 +25282TIP3 H230470 4.596 10.233 0.429 1.9287 -0.1372 4.0106 +25283TIP3 OH230471 5.903 3.962 20.039 -0.1023 0.1089 0.0294 +25283TIP3 H130472 5.902 4.058 20.045 -1.1689 0.1108 -0.0636 +25283TIP3 H230473 5.811 3.937 20.036 0.1146 -1.0509 1.9547 +25284TIP3 OH230474 5.986 0.290 1.791 -0.2597 0.3816 -0.0752 +25284TIP3 H130475 5.989 0.376 1.751 -1.1930 0.6547 0.4182 +25284TIP3 H230476 5.926 0.300 1.865 0.7613 -0.3198 0.8793 +25285TIP3 OH230477 7.705 4.839 1.009 -0.0219 0.7361 0.3409 +25285TIP3 H130478 7.702 4.744 0.995 -1.1309 0.4913 1.9124 +25285TIP3 H230479 7.773 4.870 0.950 0.3453 -1.0381 -0.2296 +25286TIP3 OH230480 10.480 4.098 19.747 -0.0116 0.1869 -0.1079 +25286TIP3 H130481 10.552 4.035 19.746 1.1829 1.4863 -1.9065 +25286TIP3 H230482 10.506 4.165 19.685 -2.1287 1.4848 0.3072 +25287TIP3 OH230483 6.650 0.008 3.083 0.1959 -0.2995 -0.3971 +25287TIP3 H130484 6.666 -0.045 3.004 2.5959 0.0540 -0.2423 +25287TIP3 H230485 6.639 0.097 3.050 3.0526 0.1824 -0.3652 +25288TIP3 OH230486 9.699 5.981 1.344 -0.2758 -0.1722 -0.1196 +25288TIP3 H130487 9.681 5.888 1.356 0.1057 0.0204 2.6852 +25288TIP3 H230488 9.788 5.984 1.308 -0.1607 -0.8934 0.0915 +25289TIP3 OH230489 7.981 0.599 1.457 0.1151 0.2551 -0.2327 +25289TIP3 H130490 8.019 0.618 1.543 0.2703 -0.6220 -0.0978 +25289TIP3 H230491 7.919 0.671 1.442 -2.9573 -1.5827 2.4193 +25290TIP3 OH230492 2.230 1.939 21.401 -0.6161 -0.0119 -0.2811 +25290TIP3 H130493 2.293 1.868 21.403 -1.4417 -0.7526 1.4693 +25290TIP3 H230494 2.264 2.000 21.336 -0.1302 -2.1974 -2.1799 +25291TIP3 OH230495 5.558 3.281 22.071 -0.2902 -0.3959 -0.6900 +25291TIP3 H130496 5.495 3.344 22.037 1.3479 1.4752 -0.3970 +25291TIP3 H230497 5.536 3.274 22.164 0.4019 0.8673 -0.4165 +25292TIP3 OH230498 11.450 10.894 19.533 -0.7282 0.1270 -0.8049 +25292TIP3 H130499 11.469 10.963 19.597 0.4036 -0.4426 -0.4855 +25292TIP3 H230500 11.355 10.898 19.520 -0.8059 1.0878 -0.0522 +25293TIP3 OH230501 10.987 4.717 2.669 1.3769 -0.6386 -0.4161 +25293TIP3 H130502 10.902 4.705 2.626 0.5400 0.7246 0.7389 +25293TIP3 H230503 11.051 4.709 2.599 0.0816 1.4536 -1.9862 +25294TIP3 OH230504 1.175 1.832 18.312 1.0671 -0.1683 -0.0324 +25294TIP3 H130505 1.153 1.754 18.260 -0.0633 -1.1586 1.8276 +25294TIP3 H230506 1.269 1.842 18.301 0.8031 0.0543 -2.7336 +25295TIP3 OH230507 8.872 11.369 1.037 0.6067 -0.2126 0.8650 +25295TIP3 H130508 8.931 11.362 1.112 -3.0449 -1.4041 3.9680 +25295TIP3 H230509 8.860 11.278 1.008 2.7389 0.2993 -2.0463 +25296TIP3 OH230510 10.310 1.587 0.458 0.1059 -0.1400 0.3908 +25296TIP3 H130511 10.395 1.618 0.490 0.3245 -0.0157 -0.2971 +25296TIP3 H230512 10.308 1.612 0.366 -1.6230 1.9482 0.8890 +25297TIP3 OH230513 10.387 3.094 20.260 -0.1961 0.2342 0.3457 +25297TIP3 H130514 10.305 3.046 20.273 0.5623 -2.6430 -3.5708 +25297TIP3 H230515 10.455 3.034 20.290 0.6356 0.1660 -1.4993 +25298TIP3 OH230516 7.815 10.250 19.930 -0.0255 0.8073 -0.1930 +25298TIP3 H130517 7.751 10.222 19.864 -0.3883 0.6416 0.2214 +25298TIP3 H230518 7.899 10.251 19.883 -0.3166 0.9405 -0.7196 +25299TIP3 OH230519 10.368 4.908 20.034 0.6004 0.0716 -0.2881 +25299TIP3 H130520 10.348 4.858 20.114 -0.3338 -1.6347 -1.5276 +25299TIP3 H230521 10.322 4.991 20.046 -0.3478 -0.5491 0.5404 +25300TIP3 OH230522 4.312 7.752 3.337 0.8231 0.3856 -0.4310 +25300TIP3 H130523 4.232 7.702 3.350 0.6037 1.1233 1.3918 +25300TIP3 H230524 4.382 7.688 3.341 0.4470 0.0091 0.2332 +25301TIP3 OH230525 8.222 7.451 2.959 -0.3606 -0.0715 -0.2323 +25301TIP3 H130526 8.298 7.395 2.940 0.9007 1.0590 1.1900 +25301TIP3 H230527 8.149 7.409 2.914 0.8007 -2.0717 -0.3606 +25302TIP3 OH230528 4.120 2.958 2.261 -0.0147 -0.3508 -0.1997 +25302TIP3 H130529 4.032 2.977 2.293 0.1762 0.5008 -0.1600 +25302TIP3 H230530 4.158 3.044 2.242 -0.0763 -0.7861 -2.5988 +25303TIP3 OH230531 9.367 0.218 1.877 -0.2085 0.4117 -0.2799 +25303TIP3 H130532 9.337 0.307 1.895 -0.0908 0.7135 -1.4849 +25303TIP3 H230533 9.287 0.167 1.868 -0.2692 0.2214 1.1692 +25304TIP3 OH230534 0.441 5.473 0.169 -0.2766 -0.3829 0.2807 +25304TIP3 H130535 0.523 5.517 0.148 -1.9740 2.7905 -0.3615 +25304TIP3 H230536 0.427 5.490 0.262 -0.9082 0.4447 0.0462 +25305TIP3 OH230537 6.341 5.391 3.718 0.1081 -0.0435 -0.4482 +25305TIP3 H130538 6.409 5.378 3.653 -2.8204 1.6584 -4.2477 +25305TIP3 H230539 6.274 5.326 3.696 -0.5481 -0.2138 1.7473 +25306TIP3 OH230540 5.708 3.630 19.908 -0.0680 0.2421 0.1508 +25306TIP3 H130541 5.770 3.690 19.866 -0.4341 0.0238 -0.7281 +25306TIP3 H230542 5.708 3.656 20.000 0.7820 0.7156 0.0317 +25307TIP3 OH230543 8.427 0.063 21.340 -0.1648 -0.5719 -0.8270 +25307TIP3 H130544 8.407 0.116 21.417 -0.0109 -0.5480 -0.8019 +25307TIP3 H230545 8.392 0.113 21.266 0.7640 0.0039 -0.8950 +25308TIP3 OH230546 10.157 10.411 0.519 -0.2489 0.1304 0.2035 +25308TIP3 H130547 10.134 10.445 0.433 0.4183 1.4659 0.5278 +25308TIP3 H230548 10.253 10.405 0.517 -0.1222 1.3721 1.2582 +25309TIP3 OH230549 8.214 10.443 0.808 0.2363 -0.0434 0.4363 +25309TIP3 H130550 8.136 10.451 0.753 0.6001 3.1179 0.2051 +25309TIP3 H230551 8.179 10.427 0.896 -0.7923 1.9390 0.4500 +25310TIP3 OH230552 7.399 4.665 21.131 0.0750 -0.5103 -0.3210 +25310TIP3 H130553 7.433 4.753 21.116 2.0287 -1.1000 0.2562 +25310TIP3 H230554 7.330 4.676 21.197 -0.4208 0.6854 -1.0263 +25311TIP3 OH230555 3.422 11.472 19.001 -0.5407 0.5581 0.3384 +25311TIP3 H130556 3.330 11.498 19.010 -0.5942 -0.1851 2.5520 +25311TIP3 H230557 3.418 11.382 18.969 -0.6267 0.3285 0.9723 +25312TIP3 OH230558 0.876 4.019 2.770 0.1445 0.6262 -0.4552 +25312TIP3 H130559 0.904 3.945 2.822 -0.9961 -0.3394 -1.1539 +25312TIP3 H230560 0.937 4.022 2.696 -0.6303 -0.5345 -1.1795 +25313TIP3 OH230561 0.245 1.441 20.844 0.3440 0.4716 0.4432 +25313TIP3 H130562 0.156 1.445 20.880 0.2207 -1.9722 0.5336 +25313TIP3 H230563 0.237 1.484 20.758 -1.3794 -1.1948 -0.3062 +25314TIP3 OH230564 5.396 3.431 2.644 0.1016 -0.3943 -0.0126 +25314TIP3 H130565 5.396 3.426 2.740 1.6724 0.4088 0.0663 +25314TIP3 H230566 5.432 3.347 2.616 -0.0411 -0.4956 0.0993 +25315TIP3 OH230567 8.567 10.233 0.095 -0.0726 0.2968 0.1923 +25315TIP3 H130568 8.585 10.298 0.162 -0.7975 1.6339 -0.8623 +25315TIP3 H230569 8.626 10.255 0.023 -0.2583 -0.2789 -0.1489 +25316TIP3 OH230570 0.474 10.202 1.452 0.1199 0.1284 -0.9182 +25316TIP3 H130571 0.525 10.150 1.514 1.4261 -0.8644 -2.7458 +25316TIP3 H230572 0.534 10.270 1.423 -0.4287 0.4941 -1.2007 +25317TIP3 OH230573 3.525 11.157 22.316 0.3138 0.3761 0.0035 +25317TIP3 H130574 3.562 11.245 22.320 -1.7201 1.4532 -2.3614 +25317TIP3 H230575 3.472 11.149 22.395 0.4026 1.3329 0.1671 +25318TIP3 OH230576 11.427 1.167 2.404 0.1658 0.2511 -0.0267 +25318TIP3 H130577 11.509 1.120 2.398 -1.3589 -2.5829 -0.2933 +25318TIP3 H230578 11.386 1.156 2.318 -0.7765 1.0346 0.2931 +25319TIP3 OH230579 3.065 0.202 0.502 0.2247 0.1438 0.3962 +25319TIP3 H130580 3.004 0.276 0.499 -1.0468 -0.6076 3.7639 +25319TIP3 H230581 3.014 0.128 0.470 0.9652 0.3216 -1.3219 +25320TIP3 OH230582 5.027 1.148 3.231 -0.2714 -0.2682 -0.2332 +25320TIP3 H130583 5.093 1.109 3.289 -2.7063 -1.9044 1.7342 +25320TIP3 H230584 5.010 1.234 3.269 -1.1073 -0.9199 0.9573 +25321TIP3 OH230585 8.468 6.260 3.112 -0.0351 -0.5575 0.1504 +25321TIP3 H130586 8.464 6.243 3.207 -1.6379 -1.7963 -0.0928 +25321TIP3 H230587 8.493 6.176 3.074 -0.9914 -0.5175 -0.6139 +25322TIP3 OH230588 2.940 3.240 0.695 0.0839 -0.2566 -0.2230 +25322TIP3 H130589 2.929 3.262 0.602 -2.5539 0.8330 0.2836 +25322TIP3 H230590 2.895 3.157 0.706 -0.1379 -0.0834 0.1965 +25323TIP3 OH230591 6.972 6.212 2.528 0.0560 0.5012 0.3313 +25323TIP3 H130592 7.059 6.246 2.505 1.0889 -2.0182 0.1962 +25323TIP3 H230593 6.969 6.217 2.624 1.4467 -1.6799 0.5532 +25324TIP3 OH230594 10.986 1.821 2.930 0.0976 -0.0962 0.5761 +25324TIP3 H130595 10.979 1.786 2.842 -0.9089 -0.0071 0.6120 +25324TIP3 H230596 10.980 1.916 2.919 1.8302 0.0595 0.5789 +25325TIP3 OH230597 3.750 2.927 20.723 0.0492 0.1099 0.5934 +25325TIP3 H130598 3.662 2.897 20.745 -0.8033 0.9981 -1.3188 +25325TIP3 H230599 3.765 3.003 20.778 -0.2566 -0.2142 1.1298 +25326TIP3 OH230600 3.077 8.510 21.427 -0.0900 0.1490 0.7297 +25326TIP3 H130601 3.116 8.448 21.488 0.5407 2.6298 3.0564 +25326TIP3 H230602 3.142 8.520 21.357 -0.9873 -3.0147 -0.7239 +25327TIP3 OH230603 9.728 0.255 20.252 -0.0151 -0.0705 -0.1063 +25327TIP3 H130604 9.811 0.273 20.207 0.1001 -0.1657 0.0676 +25327TIP3 H230605 9.705 0.338 20.293 -1.1554 0.6122 -1.9982 +25328TIP3 OH230606 11.239 0.757 0.591 -0.0436 0.5042 -0.0089 +25328TIP3 H130607 11.320 0.809 0.592 0.1776 0.2155 -1.2540 +25328TIP3 H230608 11.225 0.736 0.498 -1.7329 0.8187 0.1472 +25329TIP3 OH230609 10.669 0.816 1.638 0.0477 0.0130 -0.6809 +25329TIP3 H130610 10.714 0.898 1.659 0.1811 -0.0210 -0.8344 +25329TIP3 H230611 10.599 0.811 1.703 -0.3778 0.5798 -1.0829 +25330TIP3 OH230612 5.801 10.718 20.795 -0.8367 0.2667 -0.4639 +25330TIP3 H130613 5.711 10.712 20.764 -2.2088 1.9548 2.7496 +25330TIP3 H230614 5.799 10.682 20.883 2.0778 -1.2120 -0.8674 +25331TIP3 OH230615 6.190 1.937 19.257 -0.1533 -0.6652 0.0295 +25331TIP3 H130616 6.102 1.950 19.222 -0.1420 0.3275 0.3533 +25331TIP3 H230617 6.223 1.859 19.211 -0.6853 -0.2497 -1.0854 +25332TIP3 OH230618 9.680 4.472 19.161 0.2070 -0.2376 -0.1077 +25332TIP3 H130619 9.662 4.559 19.124 1.2014 -0.4081 -1.0510 +25332TIP3 H230620 9.703 4.418 19.086 -0.7184 -1.4178 0.4378 +25333TIP3 OH230621 5.488 3.160 0.195 0.3584 0.4201 0.0597 +25333TIP3 H130622 5.543 3.191 0.267 0.6295 0.7965 -0.3071 +25333TIP3 H230623 5.550 3.146 0.123 0.0128 0.5631 -0.2657 +25334TIP3 OH230624 2.595 4.842 2.188 -0.2744 0.1530 0.0178 +25334TIP3 H130625 2.627 4.843 2.278 -2.1518 0.7017 0.7359 +25334TIP3 H230626 2.547 4.925 2.179 0.0949 0.2216 -1.5795 +25335TIP3 OH230627 2.807 0.709 2.079 0.5046 -0.0198 -0.2108 +25335TIP3 H130628 2.745 0.643 2.048 -2.0057 1.0441 2.0303 +25335TIP3 H230629 2.751 0.776 2.119 3.0092 2.5830 -0.7508 +25336TIP3 OH230630 6.345 8.411 2.802 0.4476 0.1098 -0.1083 +25336TIP3 H130631 6.299 8.345 2.750 -1.5092 1.8303 -0.7243 +25336TIP3 H230632 6.409 8.449 2.742 0.7595 -0.4298 -0.1166 +25337TIP3 OH230633 10.895 1.751 2.641 0.2961 -0.1057 -0.9190 +25337TIP3 H130634 10.926 1.737 2.552 0.1377 -0.6729 -0.8904 +25337TIP3 H230635 10.803 1.777 2.631 0.6698 1.2952 -0.9883 +25338TIP3 OH230636 4.894 9.344 20.153 0.4260 -0.4527 0.0870 +25338TIP3 H130637 4.809 9.385 20.137 0.1356 -1.3309 -0.7310 +25338TIP3 H230638 4.957 9.415 20.143 0.0096 -0.3422 -2.1551 +25339TIP3 OH230639 3.322 10.574 2.188 -0.4046 0.5720 -0.2872 +25339TIP3 H130640 3.329 10.478 2.187 -1.8256 0.3800 1.9359 +25339TIP3 H230641 3.400 10.604 2.141 2.3568 -1.6047 2.5019 +25340TIP3 OH230642 3.949 9.373 20.821 0.5948 -0.0162 -0.7803 +25340TIP3 H130643 3.955 9.278 20.825 -1.7157 -0.2017 0.7732 +25340TIP3 H230644 3.987 9.403 20.904 -3.9405 -0.1657 1.6663 +25341TIP3 OH230645 10.416 0.446 1.219 -0.0550 0.1666 -0.3656 +25341TIP3 H130646 10.475 0.506 1.173 -0.4343 -0.4323 -1.6955 +25341TIP3 H230647 10.335 0.449 1.168 -0.6754 -0.1608 0.5698 +25342TIP3 OH230648 1.406 1.849 20.416 -0.3314 -0.2287 -0.1553 +25342TIP3 H130649 1.313 1.836 20.395 -0.6017 -1.3544 1.6091 +25342TIP3 H230650 1.452 1.821 20.337 -1.4661 0.6822 -1.1998 +25343TIP3 OH230651 5.381 1.347 1.206 0.1516 -0.1615 0.8915 +25343TIP3 H130652 5.397 1.429 1.253 -1.0997 -0.6093 2.1526 +25343TIP3 H230653 5.416 1.280 1.265 -0.7554 -0.6763 0.8461 +25344TIP3 OH230654 0.068 8.041 3.905 -0.6916 0.5648 0.1242 +25344TIP3 H130655 0.062 8.135 3.922 -0.5163 1.0792 -2.2786 +25344TIP3 H230656 0.144 8.032 3.848 -1.7296 -0.7855 -1.1189 +25345TIP3 OH230657 8.276 3.663 1.940 0.1733 0.0960 0.2109 +25345TIP3 H130658 8.195 3.676 1.990 -0.1223 0.9694 -0.4622 +25345TIP3 H230659 8.312 3.581 1.974 -0.3503 0.3276 1.3890 +25346TIP3 OH230660 11.114 6.591 2.991 0.0922 -0.1580 -0.0776 +25346TIP3 H130661 11.081 6.671 3.033 -1.0414 0.3501 -1.7900 +25346TIP3 H230662 11.205 6.610 2.970 0.0613 0.3819 0.2667 +25347TIP3 OH230663 0.899 2.221 21.370 -0.1078 -0.3362 0.3674 +25347TIP3 H130664 0.869 2.146 21.319 -0.6132 -0.4395 0.8036 +25347TIP3 H230665 0.931 2.183 21.451 -0.6617 -0.0619 0.7224 +25348TIP3 OH230666 5.216 9.179 3.121 0.5928 -0.3324 0.1668 +25348TIP3 H130667 5.211 9.108 3.058 -3.6804 0.9539 -1.2598 +25348TIP3 H230668 5.193 9.257 3.071 1.2713 1.4856 2.4854 +25349TIP3 OH230669 0.226 3.180 2.715 0.2428 -0.0218 -0.0183 +25349TIP3 H130670 0.316 3.206 2.733 -0.0764 0.5907 0.7956 +25349TIP3 H230671 0.218 3.093 2.753 0.3884 0.0824 0.2577 +25350TIP3 OH230672 4.442 1.911 1.857 -0.3201 1.0164 0.2509 +25350TIP3 H130673 4.377 1.935 1.791 1.1204 2.6470 -0.6759 +25350TIP3 H230674 4.421 1.821 1.880 0.1592 -0.3376 -3.8444 +25351TIP3 OH230675 4.680 3.243 0.883 0.1716 -0.4848 -0.3751 +25351TIP3 H130676 4.775 3.234 0.883 0.1249 -1.0245 0.3463 +25351TIP3 H230677 4.661 3.296 0.805 0.9772 -1.2680 -1.1240 +25352TIP3 OH230678 10.832 9.750 2.029 0.2033 -0.0106 -0.5447 +25352TIP3 H130679 10.808 9.678 1.971 0.0624 -0.4489 0.0437 +25352TIP3 H230680 10.912 9.719 2.072 -1.7503 -1.4419 2.4167 +25353TIP3 OH230681 4.381 3.123 21.226 0.6726 0.1753 -0.2932 +25353TIP3 H130682 4.305 3.119 21.284 -0.1008 -0.3668 -1.3201 +25353TIP3 H230683 4.352 3.083 21.144 1.6926 1.0606 -1.1313 +25354TIP3 OH230684 3.855 4.784 21.962 -0.3076 -0.0880 0.3049 +25354TIP3 H130685 3.851 4.787 22.057 -0.1440 -0.1356 0.3133 +25354TIP3 H230686 3.946 4.804 21.941 -1.0537 3.8688 0.0048 +25355TIP3 OH230687 5.093 7.065 20.264 0.0841 0.4558 -0.4225 +25355TIP3 H130688 5.178 7.087 20.303 0.7444 -0.1126 -1.4738 +25355TIP3 H230689 5.060 6.993 20.318 1.7061 -1.3814 -1.7260 +25356TIP3 OH230690 8.398 4.943 20.001 -0.3369 0.1558 0.5392 +25356TIP3 H130691 8.457 5.010 19.965 0.1761 -0.9222 -0.7215 +25356TIP3 H230692 8.327 4.938 19.937 0.0976 -1.1144 0.1209 +25357TIP3 OH230693 2.231 5.505 3.385 0.3538 -0.2364 -0.1837 +25357TIP3 H130694 2.252 5.575 3.447 0.2060 2.7009 -3.1638 +25357TIP3 H230695 2.136 5.500 3.385 0.3360 0.0563 -0.4310 +25358TIP3 OH230696 5.963 2.711 2.261 -0.5600 -0.1673 0.3098 +25358TIP3 H130697 6.000 2.650 2.325 -0.1497 0.6384 0.8748 +25358TIP3 H230698 6.017 2.700 2.183 0.6684 0.6982 0.9913 +25359TIP3 OH230699 9.049 10.200 0.065 -0.3452 0.3369 0.2594 +25359TIP3 H130700 9.065 10.224 0.156 -2.1857 1.5614 0.3138 +25359TIP3 H230701 8.992 10.123 0.069 -1.6195 1.2396 0.2109 +25360TIP3 OH230702 10.490 10.922 1.933 0.5591 0.0233 0.3300 +25360TIP3 H130703 10.501 10.992 1.868 0.0035 0.4646 0.7070 +25360TIP3 H230704 10.526 10.844 1.890 0.3302 0.3394 -0.4580 +25361TIP3 OH230705 11.490 5.687 3.019 -0.3039 0.1121 -0.4148 +25361TIP3 H130706 11.502 5.597 3.048 -1.4996 -0.2974 -1.1212 +25361TIP3 H230707 11.573 5.730 3.038 0.3781 -1.2091 -0.3219 +25362TIP3 OH230708 10.451 3.746 2.073 0.0992 -0.4605 -0.0400 +25362TIP3 H130709 10.364 3.730 2.109 0.1785 -3.9876 -1.0089 +25362TIP3 H230710 10.509 3.747 2.149 -0.6612 1.6748 0.5897 +25363TIP3 OH230711 0.522 11.097 1.864 0.7082 -0.4443 0.1165 +25363TIP3 H130712 0.595 11.040 1.887 -0.2886 -1.7397 0.1802 +25363TIP3 H230713 0.452 11.038 1.836 -0.1492 0.7821 -0.4798 +25364TIP3 OH230714 10.837 9.687 21.079 0.8203 -0.3070 -0.2892 +25364TIP3 H130715 10.906 9.742 21.042 1.0752 0.8976 1.7717 +25364TIP3 H230716 10.883 9.609 21.111 0.6661 -1.1231 -1.9802 +25365TIP3 OH230717 7.372 7.186 1.084 -0.0888 -0.1028 -0.0091 +25365TIP3 H130718 7.413 7.157 1.002 0.1775 -0.6007 0.2983 +25365TIP3 H230719 7.279 7.168 1.072 0.1037 -1.3433 0.2768 +25366TIP3 OH230720 1.537 2.158 3.070 -0.4052 -0.0321 0.2148 +25366TIP3 H130721 1.601 2.228 3.080 -0.1587 -0.4364 1.6670 +25366TIP3 H230722 1.530 2.119 3.157 -2.0184 -0.5341 -0.1138 +25367TIP3 OH230723 7.261 2.948 1.411 -0.3466 -0.5342 -0.4603 +25367TIP3 H130724 7.288 2.873 1.464 -2.0774 -1.7957 -1.2671 +25367TIP3 H230725 7.278 3.024 1.466 0.9656 -1.5430 0.5858 +25368TIP3 OH230726 6.018 9.789 3.350 -0.1636 0.4563 0.9493 +25368TIP3 H130727 5.956 9.721 3.378 -0.0517 -0.0623 -0.0504 +25368TIP3 H230728 6.096 9.742 3.324 0.0886 1.0049 0.7022 +25369TIP3 OH230729 9.483 7.679 0.616 0.0737 0.9574 0.3334 +25369TIP3 H130730 9.503 7.665 0.709 0.1592 1.4969 0.3990 +25369TIP3 H230731 9.501 7.772 0.601 -0.3521 0.9719 -0.1238 +25370TIP3 OH230732 10.519 10.302 3.287 0.5528 -0.4752 -0.1203 +25370TIP3 H130733 10.545 10.349 3.208 0.4355 0.3495 0.3084 +25370TIP3 H230734 10.535 10.365 3.358 -0.0659 -0.9197 0.4277 +25371TIP3 OH230735 3.695 9.918 1.693 0.1843 -0.7356 -0.7473 +25371TIP3 H130736 3.639 9.927 1.616 0.4069 -1.2679 -0.9713 +25371TIP3 H230737 3.688 9.826 1.718 1.0044 -0.8276 -0.8195 +25372TIP3 OH230738 2.394 1.532 1.387 -0.3775 -0.2939 -0.2364 +25372TIP3 H130739 2.325 1.574 1.335 -0.5612 -0.2812 0.0170 +25372TIP3 H230740 2.471 1.587 1.373 -0.8773 0.7198 0.9094 +25373TIP3 OH230741 4.723 11.408 21.132 -0.3643 -0.2629 -0.4626 +25373TIP3 H130742 4.791 11.463 21.090 -0.0083 -1.0076 -0.8837 +25373TIP3 H230743 4.737 11.321 21.095 -0.0108 -0.9711 1.2583 +25374TIP3 OH230744 11.163 4.970 2.198 0.1921 0.2614 0.2305 +25374TIP3 H130745 11.139 5.011 2.115 0.4109 -0.1586 -0.0452 +25374TIP3 H230746 11.083 4.926 2.227 -0.0725 0.9585 0.5767 +25375TIP3 OH230747 7.825 4.637 1.243 -0.0195 -0.6580 -0.3674 +25375TIP3 H130748 7.806 4.549 1.275 1.0884 -1.3089 -1.3832 +25375TIP3 H230749 7.900 4.666 1.295 -1.6476 0.5817 1.4105 +25376TIP3 OH230750 10.828 10.801 2.955 -0.0021 -0.4301 -0.3901 +25376TIP3 H130751 10.776 10.759 2.885 -0.8904 0.9406 -0.5901 +25376TIP3 H230752 10.898 10.738 2.973 -0.2912 -1.2359 -1.8660 +25377TIP3 OH230753 7.982 7.450 0.794 -0.2928 -0.1387 -0.0202 +25377TIP3 H130754 7.968 7.541 0.819 -1.9251 -0.7552 1.4823 +25377TIP3 H230755 7.928 7.438 0.715 -1.0663 -0.1032 0.4918 +25378TIP3 OH230756 10.224 5.430 19.595 0.3666 0.3184 0.2930 +25378TIP3 H130757 10.171 5.419 19.516 -0.7912 0.9139 0.9548 +25378TIP3 H230758 10.290 5.361 19.589 0.5658 0.6006 -1.3856 +25379TIP3 OH230759 10.299 5.059 21.739 -0.1253 0.3762 -0.1772 +25379TIP3 H130760 10.253 5.143 21.732 0.1703 0.5562 0.0065 +25379TIP3 H230761 10.230 4.993 21.743 -0.3583 0.6099 -0.3502 +25380TIP3 OH230762 3.521 6.711 1.158 -0.2283 0.0002 -0.1350 +25380TIP3 H130763 3.481 6.672 1.080 -1.5257 -1.3430 1.1066 +25380TIP3 H230764 3.499 6.804 1.153 -1.0224 -0.2172 -0.9640 +25381TIP3 OH230765 2.159 2.399 22.408 0.7098 -0.2263 0.0008 +25381TIP3 H130766 2.236 2.429 22.361 1.5841 0.4621 1.7707 +25381TIP3 H230767 2.161 2.304 22.399 1.2197 -0.1514 -0.7662 +25382TIP3 OH230768 3.530 8.025 3.558 0.0730 -1.0483 -0.1491 +25382TIP3 H130769 3.587 8.028 3.635 0.4226 2.4528 -0.3778 +25382TIP3 H230770 3.441 8.024 3.595 0.2172 1.4215 0.3959 +25383TIP3 OH230771 6.208 0.633 2.606 0.3979 -0.0711 -0.0307 +25383TIP3 H130772 6.221 0.705 2.668 1.1148 -0.4720 0.2917 +25383TIP3 H230773 6.119 0.646 2.574 -0.6819 -0.8482 2.3985 +25384TIP3 OH230774 7.593 3.440 19.503 0.2041 -1.0517 0.1130 +25384TIP3 H130775 7.504 3.418 19.528 0.6636 -3.0928 0.1849 +25384TIP3 H230776 7.623 3.364 19.453 1.4195 0.2247 -1.1929 +25385TIP3 OH230777 10.431 4.901 1.254 0.0580 0.4611 0.3269 +25385TIP3 H130778 10.506 4.843 1.270 -1.0214 -1.1605 -0.3286 +25385TIP3 H230779 10.470 4.980 1.216 1.4055 -0.4948 -0.3583 +25386TIP3 OH230780 4.235 2.105 3.253 -0.0383 -0.5806 -0.1242 +25386TIP3 H130781 4.180 2.164 3.304 0.6726 0.6141 -0.6877 +25386TIP3 H230782 4.324 2.120 3.286 -0.0908 -3.2214 1.4779 +25387TIP3 OH230783 5.281 1.906 20.133 -0.5070 0.0807 -0.0373 +25387TIP3 H130784 5.327 1.843 20.077 -1.4910 -0.8586 0.1735 +25387TIP3 H230785 5.262 1.857 20.213 0.2325 1.1812 0.8529 +25388TIP3 OH230786 3.675 2.093 21.063 0.8053 0.1185 0.2764 +25388TIP3 H130787 3.722 2.151 21.123 0.7829 0.2817 0.1358 +25388TIP3 H230788 3.587 2.088 21.100 0.6831 0.5259 0.0472 +25389TIP3 OH230789 2.873 7.660 1.956 0.2746 0.2689 -0.0222 +25389TIP3 H130790 2.789 7.621 1.979 0.1050 0.0370 -1.0187 +25389TIP3 H230791 2.931 7.586 1.940 0.4086 0.4314 -0.2873 +25390TIP3 OH230792 10.713 8.510 21.164 -0.1954 0.1533 0.8601 +25390TIP3 H130793 10.663 8.463 21.230 -0.8569 0.0581 0.3119 +25390TIP3 H230794 10.666 8.593 21.153 0.5831 0.6651 1.3444 +25391TIP3 OH230795 3.213 9.358 22.483 0.4471 -0.0948 0.3946 +25391TIP3 H130796 3.187 9.418 22.552 2.0453 0.5583 0.4687 +25391TIP3 H230797 3.131 9.336 22.438 -0.3766 0.8323 1.3947 +25392TIP3 OH230798 3.677 8.333 19.517 -0.6799 -0.1568 0.2264 +25392TIP3 H130799 3.663 8.345 19.423 -0.5929 0.8882 0.3305 +25392TIP3 H230800 3.698 8.421 19.549 0.9247 -0.7551 0.9404 +25393TIP3 OH230801 3.342 10.040 2.336 -0.2463 0.5753 -0.4831 +25393TIP3 H130802 3.296 10.123 2.320 -0.8119 0.6994 1.4973 +25393TIP3 H230803 3.278 9.988 2.385 0.2155 -0.9365 -1.4446 +25394TIP3 OH230804 6.372 0.975 20.921 -0.0405 -0.7056 -0.2860 +25394TIP3 H130805 6.338 0.981 20.831 -0.5058 0.0245 -0.0776 +25394TIP3 H230806 6.395 0.883 20.933 0.3190 -0.7486 -1.2568 +25395TIP3 OH230807 3.165 9.877 3.032 0.4383 0.2079 -0.6242 +25395TIP3 H130808 3.176 9.972 3.043 1.8849 0.1301 -1.2100 +25395TIP3 H230809 3.247 9.839 3.064 0.6051 -0.7026 -2.0205 +25396TIP3 OH230810 9.794 9.627 21.354 -0.5717 -0.0034 -0.0143 +25396TIP3 H130811 9.753 9.648 21.270 -1.4321 -1.9710 -0.1459 +25396TIP3 H230812 9.749 9.683 21.418 -0.1675 1.2330 -0.7855 +25397TIP3 OH230813 8.868 0.816 20.540 -0.4160 0.1090 -0.3757 +25397TIP3 H130814 8.845 0.784 20.453 1.1704 0.1730 -0.8530 +25397TIP3 H230815 8.788 0.805 20.591 -1.5633 0.5761 -1.9679 +25398TIP3 OH230816 8.543 11.102 22.089 -0.7399 -0.4747 0.2894 +25398TIP3 H130817 8.529 11.014 22.055 1.7563 -1.2743 1.1549 +25398TIP3 H230818 8.563 11.155 22.012 -1.9734 -0.6681 -0.1982 +25399TIP3 OH230819 10.844 8.361 18.301 -0.1965 0.4460 0.0954 +25399TIP3 H130820 10.858 8.364 18.396 1.0689 0.8030 -0.0748 +25399TIP3 H230821 10.755 8.393 18.289 -0.4587 0.1779 1.1779 +25400TIP3 OH230822 10.505 5.656 21.794 -0.1833 0.4447 -0.4354 +25400TIP3 H130823 10.559 5.728 21.825 -0.6108 1.0133 -0.9872 +25400TIP3 H230824 10.416 5.678 21.823 0.1631 -1.7410 2.7543 +25401TIP3 OH230825 4.923 9.404 2.111 0.3090 -0.2238 0.1355 +25401TIP3 H130826 4.920 9.388 2.205 -0.7224 -1.5501 -0.0910 +25401TIP3 H230827 4.877 9.487 2.099 2.1758 0.9632 0.9689 +25402TIP3 OH230828 1.802 0.573 2.052 0.2900 -0.0939 0.2973 +25402TIP3 H130829 1.859 0.508 2.012 0.1393 -0.1151 0.1171 +25402TIP3 H230830 1.747 0.605 1.980 -1.0461 -1.2319 0.7529 +25403TIP3 OH230831 1.083 3.188 1.997 0.0937 0.0224 0.3431 +25403TIP3 H130832 1.021 3.223 2.061 1.0259 0.3904 1.0641 +25403TIP3 H230833 1.041 3.204 1.912 -0.3579 1.1537 0.7595 +25404TIP3 OH230834 5.005 11.250 19.442 -0.3153 -0.1770 0.2862 +25404TIP3 H130835 4.976 11.325 19.389 1.9343 -0.2932 -1.2870 +25404TIP3 H230836 4.938 11.183 19.427 -0.3276 0.1825 -1.6011 +25405TIP3 OH230837 3.857 2.539 21.376 0.1514 -0.1625 -0.1305 +25405TIP3 H130838 3.894 2.615 21.330 -1.7306 0.9514 0.1152 +25405TIP3 H230839 3.917 2.524 21.449 -0.7717 2.8120 1.3916 +25406TIP3 OH230840 8.391 5.803 0.189 -0.3197 0.4507 -0.1316 +25406TIP3 H130841 8.319 5.841 0.138 0.4136 0.1717 -1.4414 +25406TIP3 H230842 8.438 5.748 0.126 1.5226 1.2726 0.4601 +25407TIP3 OH230843 10.783 10.788 1.532 0.2462 0.5316 0.4978 +25407TIP3 H130844 10.792 10.863 1.591 0.0035 1.3863 -0.5226 +25407TIP3 H230845 10.721 10.818 1.465 -1.2315 -1.2002 1.0210 +25408TIP3 OH230846 6.853 10.074 0.663 0.4090 0.0810 0.3406 +25408TIP3 H130847 6.832 10.076 0.570 -1.6031 2.3133 0.7667 +25408TIP3 H230848 6.836 9.984 0.690 -1.0689 -0.0820 -1.0278 +25409TIP3 OH230849 0.261 3.727 21.921 0.3797 -0.6119 0.0220 +25409TIP3 H130850 0.318 3.660 21.958 -0.7394 -1.2128 0.7080 +25409TIP3 H230851 0.254 3.704 21.829 1.3122 -0.4755 -0.0911 +25410TIP3 OH230852 6.214 9.298 2.572 0.2074 0.5155 -0.6181 +25410TIP3 H130853 6.259 9.370 2.529 1.0662 -1.4264 -3.1868 +25410TIP3 H230854 6.273 9.271 2.642 1.2688 0.4756 -1.5043 +25411TIP3 OH230855 10.837 6.819 2.869 0.2146 -0.0188 -0.2951 +25411TIP3 H130856 10.807 6.909 2.877 -0.6874 -0.2417 -1.0086 +25411TIP3 H230857 10.771 6.768 2.915 0.3575 -0.3776 -0.4852 +25412TIP3 OH230858 5.154 2.126 2.302 0.3541 0.0037 0.2661 +25412TIP3 H130859 5.129 2.198 2.244 -0.5268 -0.7405 -0.3240 +25412TIP3 H230860 5.169 2.167 2.387 0.5450 0.9686 -0.2236 +25413TIP3 OH230861 4.083 10.783 0.926 0.5477 -0.1763 0.8717 +25413TIP3 H130862 4.060 10.694 0.951 0.5492 -0.2730 0.5345 +25413TIP3 H230863 4.001 10.824 0.900 0.4548 0.1060 1.5731 +25414TIP3 OH230864 4.476 10.207 2.116 0.2132 0.1861 0.0419 +25414TIP3 H130865 4.407 10.141 2.116 -0.2236 0.6342 -0.5946 +25414TIP3 H230866 4.512 10.204 2.028 1.2637 -0.2944 0.4673 +25415TIP3 OH230867 4.218 2.726 2.196 0.5846 -0.2458 -0.5004 +25415TIP3 H130868 4.194 2.818 2.188 1.3265 -0.0547 -0.6333 +25415TIP3 H230869 4.305 2.720 2.155 0.5693 -0.9903 -0.4417 +25416TIP3 OH230870 11.053 4.635 22.029 -0.5743 -0.1734 0.6047 +25416TIP3 H130871 11.011 4.717 22.055 -1.5055 -0.6624 0.7143 +25416TIP3 H230872 11.101 4.656 21.950 -1.2844 0.3489 0.3002 +25417TIP3 OH230873 8.227 0.060 1.137 0.8489 -0.2647 -0.1278 +25417TIP3 H130874 8.231 0.035 1.230 0.8272 0.2609 0.0143 +25417TIP3 H230875 8.305 0.112 1.122 -0.3574 1.7644 0.2373 +25418TIP3 OH230876 8.422 5.614 0.443 0.1948 -0.2595 0.4794 +25418TIP3 H130877 8.428 5.709 0.434 -0.8452 -0.3567 -1.7969 +25418TIP3 H230878 8.373 5.601 0.524 -2.0361 1.2631 -0.5400 +25419TIP3 OH230879 0.736 6.265 21.277 -0.6360 0.0940 0.1946 +25419TIP3 H130880 0.706 6.176 21.295 -0.0115 -0.3593 -0.9437 +25419TIP3 H230881 0.703 6.316 21.351 -1.1635 -1.0380 0.7706 +25420TIP3 OH230882 8.640 5.663 1.090 0.0520 0.2235 0.4004 +25420TIP3 H130883 8.661 5.570 1.099 -2.0020 -0.1775 1.6417 +25420TIP3 H230884 8.547 5.664 1.066 0.6831 1.9149 -2.5437 +25421TIP3 OH230885 4.922 3.704 1.202 -0.2599 -0.0438 0.7203 +25421TIP3 H130886 4.860 3.640 1.236 0.4971 -0.0932 2.0652 +25421TIP3 H230887 4.867 3.770 1.158 -1.0296 -1.7786 -1.0932 +25422TIP3 OH230888 11.381 1.321 22.170 0.3609 0.1670 0.0575 +25422TIP3 H130889 11.423 1.238 22.147 -1.1980 -0.4580 -0.6840 +25422TIP3 H230890 11.449 1.387 22.156 0.9933 -0.7504 -1.4859 +25423TIP3 OH230891 7.627 4.559 0.982 0.3954 -0.7037 0.3398 +25423TIP3 H130892 7.649 4.537 1.073 -0.0363 1.8188 1.1482 +25423TIP3 H230893 7.584 4.480 0.949 1.2999 -2.0007 2.0314 +25424TIP3 OH230894 10.816 6.656 2.307 -0.5873 0.1070 -0.0974 +25424TIP3 H130895 10.872 6.695 2.241 -1.8257 1.7720 -0.2222 +25424TIP3 H230896 10.773 6.583 2.261 0.7240 -0.5913 -0.2545 +25425TIP3 OH230897 5.639 4.358 19.136 0.0935 -0.5726 -0.0694 +25425TIP3 H130898 5.620 4.386 19.225 -1.8423 -1.1719 -0.2421 +25425TIP3 H230899 5.675 4.269 19.146 1.9766 0.1824 0.2064 +25426TIP3 OH230900 2.401 11.386 1.631 -0.0369 -0.2782 -0.1207 +25426TIP3 H130901 2.421 11.293 1.643 -0.0802 -0.2765 -0.0367 +25426TIP3 H230902 2.486 11.427 1.616 -0.0343 -0.3563 -0.3206 +25427TIP3 OH230903 2.799 6.889 22.152 0.5086 0.2137 0.6771 +25427TIP3 H130904 2.876 6.939 22.124 0.6229 0.8860 2.1117 +25427TIP3 H230905 2.831 6.832 22.222 -0.2442 0.3756 1.1666 +25428TIP3 OH230906 3.223 5.035 1.062 -0.5437 -0.1860 -0.4862 +25428TIP3 H130907 3.307 5.040 1.017 0.0757 -1.1601 0.4991 +25428TIP3 H230908 3.225 5.106 1.126 -0.1788 -0.6198 -0.0097 +25429TIP3 OH230909 9.496 3.943 19.898 -0.3124 0.6459 0.3016 +25429TIP3 H130910 9.407 3.970 19.875 -0.5592 -1.5836 -1.7026 +25429TIP3 H230911 9.551 4.016 19.870 -1.4516 1.9609 1.3555 +25430TIP3 OH230912 5.875 3.571 20.732 0.2848 0.6882 0.3968 +25430TIP3 H130913 5.791 3.532 20.706 1.2237 -1.9510 0.9650 +25430TIP3 H230914 5.906 3.615 20.653 -0.0834 -1.3110 -0.9544 +25431TIP3 OH230915 6.567 11.082 1.559 0.3540 0.3916 -0.4819 +25431TIP3 H130916 6.568 11.009 1.497 -0.8402 0.6092 -0.7692 +25431TIP3 H230917 6.479 11.118 1.553 0.2996 0.5959 1.1370 +25432TIP3 OH230918 1.735 3.156 20.481 -0.6953 -0.7546 0.2506 +25432TIP3 H130919 1.819 3.195 20.505 -1.0278 1.0060 -1.2112 +25432TIP3 H230920 1.756 3.101 20.405 -0.9751 0.5786 -0.8439 +25433TIP3 OH230921 8.891 10.156 19.665 -0.2714 0.7204 0.3090 +25433TIP3 H130922 8.863 10.226 19.724 -0.1402 0.3941 0.7688 +25433TIP3 H230923 8.917 10.201 19.585 0.4973 1.2764 0.8531 +25434TIP3 OH230924 7.891 9.981 2.210 -0.0052 0.4161 -0.2077 +25434TIP3 H130925 7.861 9.894 2.239 0.4477 0.2045 -0.3779 +25434TIP3 H230926 7.986 9.974 2.207 -0.0417 0.3679 -1.9816 +25435TIP3 OH230927 4.426 2.279 20.753 -0.7673 0.1726 -0.0616 +25435TIP3 H130928 4.372 2.286 20.832 1.0869 0.7645 1.2114 +25435TIP3 H230929 4.485 2.354 20.757 1.6502 -1.6051 -0.1763 +25436TIP3 OH230930 4.479 10.395 21.007 0.2467 0.3290 0.4758 +25436TIP3 H130931 4.495 10.381 21.100 -0.0739 -0.0638 0.4732 +25436TIP3 H230932 4.566 10.400 20.968 0.3926 -1.7086 0.4651 +25437TIP3 OH230933 2.934 4.377 21.028 -0.0330 -0.5512 -0.4757 +25437TIP3 H130934 2.847 4.371 21.068 -0.4255 -1.4649 -1.4035 +25437TIP3 H230935 2.918 4.411 20.940 0.8323 1.5744 0.1261 +25438TIP3 OH230936 0.158 10.631 3.093 0.6088 0.3508 0.1511 +25438TIP3 H130937 0.161 10.546 3.049 0.1442 0.1310 0.5366 +25438TIP3 H230938 0.203 10.616 3.176 -0.1524 0.2688 0.5600 +25439TIP3 OH230939 3.377 8.365 4.322 -0.4475 -0.7786 -0.0191 +25439TIP3 H130940 3.327 8.367 4.240 0.3057 1.0300 -0.4842 +25439TIP3 H230941 3.338 8.433 4.376 1.8235 1.1643 -0.6532 +25440TIP3 OH230942 0.547 8.310 0.787 0.1470 -0.7055 0.4463 +25440TIP3 H130943 0.518 8.261 0.864 -0.2667 -0.6330 0.3396 +25440TIP3 H230944 0.523 8.254 0.713 0.1674 -0.5883 0.3513 +25441TIP3 OH230945 11.463 8.375 1.797 0.0831 0.0376 0.1167 +25441TIP3 H130946 11.545 8.364 1.751 -0.4592 0.9052 -1.1145 +25441TIP3 H230947 11.482 8.349 1.887 1.1898 -1.5781 -0.5539 +25442TIP3 OH230948 7.254 6.202 2.455 -0.5593 0.0493 0.0435 +25442TIP3 H130949 7.310 6.199 2.532 -2.1252 -1.0649 1.2020 +25442TIP3 H230950 7.302 6.152 2.388 0.0451 -0.4803 0.8601 +25443TIP3 OH230951 9.294 1.682 1.482 -0.0873 0.3957 0.3238 +25443TIP3 H130952 9.357 1.621 1.445 -0.9746 -0.0361 -0.5152 +25443TIP3 H230953 9.242 1.711 1.407 -1.0178 0.5842 1.0278 +25444TIP3 OH230954 1.400 11.136 20.454 -0.3100 -0.1640 -0.3475 +25444TIP3 H130955 1.481 11.173 20.489 0.3461 -1.5919 -0.2659 +25444TIP3 H230956 1.430 11.067 20.394 -1.4252 -2.4330 1.5552 +25445TIP3 OH230957 2.408 0.793 22.529 -1.4941 -0.2395 -0.9833 +25445TIP3 H130958 2.356 0.804 22.450 -0.4982 -1.9240 -1.9378 +25445TIP3 H230959 2.410 0.698 22.545 -2.7016 0.0948 1.8162 +25446TIP3 OH230960 0.502 5.998 22.373 0.1031 -0.7665 0.1724 +25446TIP3 H130961 0.569 5.975 22.308 0.6972 -0.9791 0.8499 +25446TIP3 H230962 0.497 5.921 22.430 -0.6617 -0.7167 0.1762 +25447TIP3 OH230963 7.220 8.450 19.643 0.4229 -0.0282 0.0438 +25447TIP3 H130964 7.197 8.459 19.551 0.5467 1.3959 0.1252 +25447TIP3 H230965 7.182 8.528 19.685 0.2046 -0.7509 1.2237 +25448TIP3 OH230966 8.389 6.953 2.202 -0.0143 -0.3329 -0.5094 +25448TIP3 H130967 8.381 7.046 2.180 0.1832 -0.1408 0.1785 +25448TIP3 H230968 8.441 6.916 2.132 -0.3719 0.0100 -0.9623 +25449TIP3 OH230969 10.656 2.437 2.818 -0.4258 0.3355 -0.0873 +25449TIP3 H130970 10.581 2.448 2.760 -0.7010 -0.4145 0.1223 +25449TIP3 H230971 10.619 2.435 2.906 -0.0748 0.7819 0.0789 +25450TIP3 OH230972 2.499 4.740 19.346 -0.4794 0.1359 0.1484 +25450TIP3 H130973 2.441 4.782 19.283 1.5636 0.4345 -1.6514 +25450TIP3 H230974 2.486 4.647 19.332 0.2641 0.1933 -1.0869 +25451TIP3 OH230975 3.595 5.132 19.665 -0.0997 -0.5009 -0.1689 +25451TIP3 H130976 3.553 5.191 19.728 -0.6402 -0.9653 -0.0890 +25451TIP3 H230977 3.571 5.167 19.580 0.5090 0.0410 -0.1354 +25452TIP3 OH230978 9.372 3.582 2.537 0.1045 0.5262 0.3310 +25452TIP3 H130979 9.427 3.615 2.466 -0.9458 1.7468 0.0436 +25452TIP3 H230980 9.283 3.589 2.504 -0.2171 -2.3168 0.4278 +25453TIP3 OH230981 10.924 6.687 20.259 -0.3509 0.4074 -0.0744 +25453TIP3 H130982 10.851 6.632 20.287 1.7629 -1.2200 2.7617 +25453TIP3 H230983 10.981 6.629 20.209 1.2045 0.2993 1.7205 +25454TIP3 OH230984 9.987 6.459 22.137 0.1537 0.2392 0.1296 +25454TIP3 H130985 9.962 6.392 22.200 1.1573 0.0816 0.3878 +25454TIP3 H230986 10.065 6.500 22.175 -1.5906 3.0017 0.9815 +25455TIP3 OH230987 2.527 0.284 2.333 -0.2662 0.4264 -0.2525 +25455TIP3 H130988 2.512 0.192 2.356 0.4169 0.2985 -0.3027 +25455TIP3 H230989 2.439 0.320 2.320 -0.5468 -0.1682 -0.0343 +25456TIP3 OH230990 6.814 6.086 0.839 0.6087 0.3911 -0.4923 +25456TIP3 H130991 6.909 6.095 0.842 0.4213 2.9523 2.1151 +25456TIP3 H230992 6.798 5.994 0.862 2.4475 0.2761 0.5278 +25457TIP3 OH230993 2.980 9.053 21.423 -0.0816 -0.2606 -0.3540 +25457TIP3 H130994 2.996 9.058 21.329 -0.2950 0.0092 -0.3780 +25457TIP3 H230995 2.893 9.013 21.430 0.1086 -0.6682 -0.2589 +25458TIP3 OH230996 7.085 9.724 20.727 -0.2837 -0.2432 0.3455 +25458TIP3 H130997 7.137 9.748 20.804 0.1603 0.2334 -0.0971 +25458TIP3 H230998 7.109 9.633 20.709 0.7419 0.1104 -0.1211 +25459TIP3 OH230999 5.063 9.152 21.333 -0.2584 0.2201 0.3022 +25459TIP3 H131000 5.149 9.147 21.290 0.8992 3.4515 1.8893 +25459TIP3 H231001 5.000 9.130 21.265 1.7539 -0.2348 -1.4960 +25460TIP3 OH231002 0.507 2.194 19.377 0.1477 0.2782 0.0395 +25460TIP3 H131003 0.533 2.190 19.285 2.9617 -2.1905 0.7671 +25460TIP3 H231004 0.412 2.190 19.375 -0.0953 3.1281 -2.7593 +25461TIP3 OH231005 7.007 6.293 1.691 0.0953 0.1435 0.0604 +25461TIP3 H131006 7.005 6.388 1.684 -1.8600 0.4153 2.8331 +25461TIP3 H231007 7.095 6.274 1.725 0.8756 0.7785 -1.4674 +25462TIP3 OH231008 11.057 0.908 21.889 -0.0707 -0.2302 -0.0410 +25462TIP3 H131009 11.075 0.937 21.800 -1.8762 -0.5897 -0.5619 +25462TIP3 H231010 11.101 0.823 21.896 2.7708 1.1422 0.5342 +25463TIP3 OH231011 4.110 0.455 2.539 0.4365 -0.1752 0.4923 +25463TIP3 H131012 4.151 0.463 2.452 1.7001 4.3218 1.2201 +25463TIP3 H231013 4.020 0.428 2.520 -0.0738 2.8637 -2.6407 +25464TIP3 OH231014 1.924 10.305 20.448 -0.1234 -0.1281 -0.2315 +25464TIP3 H131015 1.933 10.220 20.491 0.6366 0.9972 2.0175 +25464TIP3 H231016 2.013 10.341 20.450 -0.6732 1.2522 0.0740 +25465TIP3 OH231017 7.656 1.830 0.508 0.2019 -0.3620 0.4538 +25465TIP3 H131018 7.636 1.755 0.452 1.4011 -0.9186 0.7457 +25465TIP3 H231019 7.575 1.846 0.556 -0.5523 -0.4627 -0.7497 +25466TIP3 OH231020 10.156 9.661 1.014 0.2882 -0.2724 -0.6359 +25466TIP3 H131021 10.157 9.566 1.018 0.3607 -0.2754 -0.7315 +25466TIP3 H231022 10.065 9.683 0.994 -0.0225 -0.2643 0.6998 +25467TIP3 OH231023 4.268 10.682 20.866 -0.4910 -0.2340 0.1453 +25467TIP3 H131024 4.272 10.588 20.851 -0.5348 -0.0051 -1.4363 +25467TIP3 H231025 4.359 10.708 20.878 -0.0824 -0.0470 -2.6209 +25468TIP3 OH231026 7.888 9.871 19.426 -0.1983 -0.0278 0.0668 +25468TIP3 H131027 7.920 9.788 19.464 -0.0550 -0.1486 -0.3212 +25468TIP3 H231028 7.932 9.939 19.477 0.3807 -0.1919 -0.2031 +25469TIP3 OH231029 10.789 7.062 2.238 0.5391 0.1833 -0.3321 +25469TIP3 H131030 10.855 7.055 2.170 -0.8161 2.0733 -1.9544 +25469TIP3 H231031 10.706 7.049 2.192 -0.3049 -2.1280 1.6336 +25470TIP3 OH231032 3.800 8.118 0.132 -0.1324 0.2055 -0.1988 +25470TIP3 H131033 3.790 8.035 0.178 -0.7724 -0.5516 -1.6384 +25470TIP3 H231034 3.880 8.109 0.082 1.2764 1.5218 1.6696 +25471TIP3 OH231035 9.327 0.477 2.958 0.4617 0.0744 0.7645 +25471TIP3 H131036 9.371 0.484 2.873 0.2500 2.1100 0.7775 +25471TIP3 H231037 9.398 0.458 3.020 0.5555 -1.9335 0.1242 +25472TIP3 OH231038 10.651 5.767 2.586 0.4832 0.1039 0.3481 +25472TIP3 H131039 10.668 5.806 2.500 -0.4800 0.4694 0.3095 +25472TIP3 H231040 10.637 5.842 2.644 0.5381 -0.1559 0.7037 +25473TIP3 OH231041 11.475 10.932 21.985 0.0114 -0.1211 -0.1300 +25473TIP3 H131042 11.548 10.989 22.010 0.1926 -0.3147 -0.2091 +25473TIP3 H231043 11.477 10.862 22.050 -0.0003 -0.2149 -0.2325 +25474TIP3 OH231044 6.829 1.049 0.415 0.0418 0.6477 0.1205 +25474TIP3 H131045 6.758 1.083 0.469 0.0681 1.2211 -0.1952 +25474TIP3 H231046 6.909 1.087 0.452 0.3968 -1.3285 1.5326 +25475TIP3 OH231047 10.726 1.014 22.374 -0.1882 -0.7485 0.6051 +25475TIP3 H131048 10.809 1.002 22.420 -0.6954 -0.7918 1.5284 +25475TIP3 H231049 10.683 1.086 22.420 -0.0587 0.2384 -0.7588 +25476TIP3 OH231050 10.325 0.136 18.987 0.1380 0.6276 -0.0620 +25476TIP3 H131051 10.406 0.087 18.991 0.3246 0.7721 -1.6307 +25476TIP3 H231052 10.279 0.101 18.911 -1.6865 -0.0428 1.2739 +25477TIP3 OH231053 3.568 0.109 0.164 0.1611 0.2410 0.2616 +25477TIP3 H131054 3.633 0.066 0.220 -0.0813 -0.1589 0.2375 +25477TIP3 H231055 3.615 0.183 0.126 0.7423 -0.3125 -0.1209 +25478TIP3 OH231056 4.211 1.455 2.808 -0.3374 -0.1407 -0.4744 +25478TIP3 H131057 4.134 1.504 2.837 0.8973 2.1386 -0.7369 +25478TIP3 H231058 4.221 1.480 2.716 -1.2467 -3.2078 -1.5311 +25479TIP3 OH231059 2.276 7.134 20.576 0.1140 -0.1895 -0.0484 +25479TIP3 H131060 2.229 7.192 20.636 3.2811 1.5864 0.9412 +25479TIP3 H231061 2.345 7.190 20.538 2.4757 -2.9445 -0.1188 +25480TIP3 OH231062 8.554 9.973 2.884 -0.5156 0.5787 -0.0367 +25480TIP3 H131063 8.644 9.986 2.856 0.1889 1.2318 2.3314 +25480TIP3 H231064 8.528 9.891 2.842 1.2660 0.2289 -0.5513 +25481TIP3 OH231065 2.066 4.427 19.873 -0.3860 -0.5900 -0.3398 +25481TIP3 H131066 2.095 4.457 19.959 1.3770 -0.1747 -1.0413 +25481TIP3 H231067 2.019 4.502 19.835 2.1773 0.6560 -1.2431 +25482TIP3 OH231068 7.598 3.420 0.970 -0.2661 -0.2705 0.1174 +25482TIP3 H131069 7.594 3.327 0.995 0.6968 -0.2495 0.3924 +25482TIP3 H231070 7.691 3.436 0.953 -0.4933 0.5226 -0.4267 +25483TIP3 OH231071 7.643 0.675 0.864 -0.3943 0.0983 -0.2421 +25483TIP3 H131072 7.722 0.647 0.818 0.2322 0.3637 0.6420 +25483TIP3 H231073 7.637 0.769 0.847 0.8849 0.5858 1.6684 +25484TIP3 OH231074 2.400 7.500 1.484 -0.0293 -0.1520 -0.3235 +25484TIP3 H131075 2.386 7.592 1.509 0.9707 0.5506 -2.2014 +25484TIP3 H231076 2.470 7.503 1.419 0.0726 -2.2764 -0.3679 +25485TIP3 OH231077 1.314 7.931 1.467 -0.2256 -0.2081 0.2062 +25485TIP3 H131078 1.350 7.904 1.383 0.7890 1.2324 0.1360 +25485TIP3 H231079 1.378 7.901 1.532 -0.2369 0.0091 0.3192 +25486TIP3 OH231080 1.741 2.149 19.505 0.8913 0.0992 -0.0429 +25486TIP3 H131081 1.722 2.143 19.412 -0.6716 1.4328 0.1346 +25486TIP3 H231082 1.660 2.120 19.548 2.1115 -2.1106 0.9834 +25487TIP3 OH231083 7.767 6.854 2.951 0.2326 -0.0958 -0.6145 +25487TIP3 H131084 7.737 6.884 3.037 2.0271 2.0612 -0.6425 +25487TIP3 H231085 7.713 6.902 2.889 -0.0623 -0.5171 -0.6827 +25488TIP3 OH231086 10.658 7.886 1.145 -0.7501 0.7246 0.0695 +25488TIP3 H131087 10.619 7.925 1.224 -0.1597 1.4505 0.0080 +25488TIP3 H231088 10.605 7.808 1.129 -1.4459 1.0593 0.6648 +25489TIP3 OH231089 6.702 6.775 21.397 0.4677 -0.2083 0.2940 +25489TIP3 H131090 6.671 6.842 21.459 -1.8474 -1.0224 0.1352 +25489TIP3 H231091 6.760 6.719 21.449 0.6730 0.6387 1.0086 +25490TIP3 OH231092 3.270 4.106 21.523 -0.3353 -0.2738 0.1798 +25490TIP3 H131093 3.206 4.177 21.525 -0.0568 0.1405 -2.5274 +25490TIP3 H231094 3.283 4.088 21.430 1.6683 -2.0227 0.7339 +25491TIP3 OH231095 1.215 9.356 19.753 0.4219 0.3700 0.6665 +25491TIP3 H131096 1.217 9.264 19.725 1.2567 0.1820 1.2980 +25491TIP3 H231097 1.180 9.403 19.678 -1.9169 -0.6933 1.0142 +25492TIP3 OH231098 7.834 2.540 19.712 0.3956 -0.4580 -0.1912 +25492TIP3 H131099 7.927 2.518 19.700 0.7269 1.0478 -0.6578 +25492TIP3 H231100 7.809 2.493 19.791 1.4023 -1.3401 -0.3696 +25493TIP3 OH231101 7.461 3.630 2.387 -0.0606 -0.1915 -0.0176 +25493TIP3 H131102 7.552 3.655 2.373 -0.4515 1.7331 0.5977 +25493TIP3 H231103 7.417 3.650 2.304 -0.1525 0.0666 0.0923 +25494TIP3 OH231104 3.991 -0.023 3.284 1.1401 0.6681 -0.7954 +25494TIP3 H131105 4.019 -0.009 3.375 -1.1849 0.3848 0.0422 +25494TIP3 H231106 3.937 0.053 3.264 0.0445 -0.2042 -1.2354 +25495TIP3 OH231107 10.368 7.756 21.898 0.1623 -0.1217 0.3168 +25495TIP3 H131108 10.401 7.795 21.817 -0.1973 -0.9075 -0.2236 +25495TIP3 H231109 10.277 7.785 21.904 -1.0737 -3.0780 -1.6353 +25496TIP3 OH231110 3.007 2.704 2.452 -0.3710 -0.2448 -0.1011 +25496TIP3 H131111 2.936 2.647 2.482 -0.6301 -0.3876 -0.9518 +25496TIP3 H231112 3.022 2.677 2.361 0.0084 0.5461 -0.2772 +25497TIP3 OH231113 6.969 9.110 21.025 0.3839 -0.1877 -0.1695 +25497TIP3 H131114 6.884 9.073 21.049 0.7394 -2.1822 -1.7636 +25497TIP3 H231115 6.968 9.198 21.062 -2.2643 -0.2498 0.0597 +25498TIP3 OH231116 2.257 3.107 1.214 0.4107 -0.5401 0.3686 +25498TIP3 H131117 2.189 3.160 1.257 0.6926 0.7968 -0.7622 +25498TIP3 H231118 2.273 3.152 1.131 2.1973 -1.2187 0.3155 +25499TIP3 OH231119 4.985 8.575 3.043 0.9660 -0.1185 0.1837 +25499TIP3 H131120 4.989 8.526 2.960 0.4136 -1.1385 0.7362 +25499TIP3 H231121 5.062 8.546 3.092 -0.5586 -2.3199 1.4767 +25500TIP3 OH231122 5.837 10.596 22.236 0.9059 -0.1857 -0.1849 +25500TIP3 H131123 5.895 10.591 22.312 1.4628 1.0925 -0.5054 +25500TIP3 H231124 5.852 10.683 22.199 -0.9103 0.0209 -0.5300 +25501TIP3 OH231125 10.537 1.027 20.521 -0.1529 0.1650 0.1274 +25501TIP3 H131126 10.489 1.077 20.587 -2.4751 -0.0060 -1.3097 +25501TIP3 H231127 10.470 0.974 20.479 1.8580 -2.5551 0.0944 +25502TIP3 OH231128 7.342 2.195 0.196 -0.1875 -0.1853 -0.2600 +25502TIP3 H131129 7.425 2.236 0.220 -0.3986 0.5463 -0.7416 +25502TIP3 H231130 7.364 2.103 0.181 0.3256 -0.2194 0.6707 +25503TIP3 OH231131 6.858 7.517 1.817 0.3702 -0.1696 -0.3846 +25503TIP3 H131132 6.918 7.525 1.743 1.0420 1.9710 0.3216 +25503TIP3 H231133 6.913 7.526 1.895 -0.6700 0.3599 0.3242 +25504TIP3 OH231134 6.255 2.688 21.439 0.0263 -0.4131 -0.5440 +25504TIP3 H131135 6.338 2.649 21.411 0.1265 -0.0669 -0.7393 +25504TIP3 H231136 6.275 2.781 21.452 0.0627 -0.6143 1.0115 +25505TIP3 OH231137 9.709 2.600 2.630 0.3808 0.3596 0.4440 +25505TIP3 H131138 9.761 2.535 2.583 1.9155 0.7135 1.5522 +25505TIP3 H231139 9.705 2.566 2.720 -1.2542 0.4000 0.4081 +25506TIP3 OH231140 8.357 8.676 22.383 0.1319 0.6100 0.6542 +25506TIP3 H131141 8.391 8.604 22.331 0.6484 0.5713 1.0352 +25506TIP3 H231142 8.308 8.731 22.321 1.0573 0.7789 0.0569 +25507TIP3 OH231143 5.617 9.100 21.986 0.6690 0.9451 -0.3094 +25507TIP3 H131144 5.673 9.171 21.955 -1.1477 3.2717 1.3697 +25507TIP3 H231145 5.555 9.085 21.914 1.3895 0.6430 -0.8796 +25508TIP3 OH231146 5.470 0.867 4.363 0.1504 -0.1828 -0.5964 +25508TIP3 H131147 5.503 0.814 4.435 1.2643 0.8890 -0.2710 +25508TIP3 H231148 5.531 0.941 4.359 -1.3092 1.0339 -1.0700 +25509TIP3 OH231149 2.300 9.991 3.049 -0.0130 0.4782 -0.7332 +25509TIP3 H131150 2.340 10.015 3.133 -1.2425 2.4217 -0.6496 +25509TIP3 H231151 2.266 9.903 3.064 -0.6793 0.9870 1.0059 +25510TIP3 OH231152 3.062 6.916 3.609 -0.0572 0.1646 0.7978 +25510TIP3 H131153 3.132 6.863 3.572 -0.5946 -0.0077 -0.0061 +25510TIP3 H231154 3.104 6.969 3.676 0.8366 0.0779 0.3143 +25511TIP3 OH231155 4.976 4.665 3.214 0.3893 -0.0137 0.4663 +25511TIP3 H131156 4.980 4.677 3.119 -2.5367 -1.6501 0.0272 +25511TIP3 H231157 4.916 4.734 3.243 0.8860 0.1623 1.0795 +25512TIP3 OH231158 6.644 9.198 0.309 0.0180 0.3489 -0.7061 +25512TIP3 H131159 6.589 9.262 0.264 0.0891 0.8513 -0.0883 +25512TIP3 H231160 6.648 9.228 0.399 -0.2992 -0.7656 -0.3025 +25513TIP3 OH231161 9.982 3.177 3.170 1.0891 -0.3006 -0.4554 +25513TIP3 H131162 9.968 3.143 3.258 -0.8446 1.2311 -0.0826 +25513TIP3 H231163 9.913 3.136 3.117 1.8858 -0.7802 -1.1413 +25514TIP3 OH231164 9.771 0.311 1.076 0.0689 -0.0939 -0.2059 +25514TIP3 H131165 9.677 0.326 1.080 0.5167 3.0174 0.9978 +25514TIP3 H231166 9.793 0.278 1.163 0.2979 0.8545 0.1065 +25515TIP3 OH231167 6.680 2.270 2.573 0.3815 -0.2558 -0.2428 +25515TIP3 H131168 6.767 2.281 2.536 0.8773 0.0112 0.9501 +25515TIP3 H231169 6.669 2.346 2.630 -1.4717 0.8226 -1.9110 +25516TIP3 OH231170 3.876 9.420 3.410 0.2083 -0.4147 -0.5347 +25516TIP3 H131171 3.818 9.363 3.461 1.0513 -2.9158 -2.1717 +25516TIP3 H231172 3.960 9.416 3.455 -0.0715 0.6771 0.1037 +25517TIP3 OH231173 7.820 2.277 1.005 -0.2546 0.8487 -0.1388 +25517TIP3 H131174 7.852 2.207 1.062 -1.3027 -1.0807 -1.7651 +25517TIP3 H231175 7.837 2.358 1.053 -1.0574 -0.6391 2.8750 +25518TIP3 OH231176 2.338 6.512 3.685 0.1100 0.1860 0.0983 +25518TIP3 H131177 2.319 6.446 3.618 0.5780 -0.3161 0.4503 +25518TIP3 H231178 2.298 6.592 3.651 2.7645 0.6984 -2.2151 +25519TIP3 OH231179 1.257 8.794 1.295 0.0322 0.2386 0.4937 +25519TIP3 H131180 1.282 8.789 1.203 1.4021 0.8938 0.8106 +25519TIP3 H231181 1.183 8.855 1.296 0.8370 1.2531 -0.0280 +25520TIP3 OH231182 1.684 5.859 21.319 0.9030 0.4733 -0.0493 +25520TIP3 H131183 1.668 5.951 21.341 -0.7755 0.0714 0.5865 +25520TIP3 H231184 1.709 5.818 21.402 -2.7473 -0.4821 0.7805 +25521TIP3 OH231185 7.638 8.727 1.022 0.5950 -0.5730 -0.9875 +25521TIP3 H131186 7.625 8.642 1.065 -1.4400 -0.3678 -1.0656 +25521TIP3 H231187 7.706 8.770 1.073 1.4149 -2.0927 -0.7307 +25522TIP3 OH231188 0.475 5.504 0.447 -0.2124 -0.1183 -0.3579 +25522TIP3 H131189 0.407 5.550 0.495 1.8077 0.9004 1.6944 +25522TIP3 H231190 0.557 5.543 0.477 1.5328 -3.5549 -0.1240 +25523TIP3 OH231191 4.673 3.828 0.586 0.1314 0.6797 0.1579 +25523TIP3 H131192 4.623 3.819 0.504 -3.8848 1.6471 2.2501 +25523TIP3 H231193 4.693 3.921 0.592 -1.5673 1.0112 1.2268 +25524TIP3 OH231194 2.703 11.083 22.308 0.6401 -0.0966 0.0744 +25524TIP3 H131195 2.772 11.132 22.354 -0.0960 0.2073 0.8799 +25524TIP3 H231196 2.703 10.997 22.351 0.9360 -0.3181 -0.3558 +25525TIP3 OH231197 2.580 7.425 4.108 0.4043 -0.1460 -0.0015 +25525TIP3 H131198 2.540 7.455 4.026 1.2874 2.3015 0.3776 +25525TIP3 H231199 2.516 7.365 4.146 0.1395 -1.6705 -2.6339 +25526TIP3 OH231200 6.177 0.434 2.830 -0.1472 0.1394 -0.0926 +25526TIP3 H131201 6.111 0.367 2.809 -0.8835 0.8440 -0.0783 +25526TIP3 H231202 6.182 0.488 2.751 -0.2669 0.6326 0.2304 +25527TIP3 OH231203 2.401 8.623 20.004 0.1403 -0.1690 0.2112 +25527TIP3 H131204 2.406 8.621 20.100 -0.5268 2.0810 0.3501 +25527TIP3 H231205 2.345 8.699 19.985 0.8518 -0.1373 -1.9851 +25528TIP3 OH231206 7.966 1.024 20.535 -0.4474 -0.5661 -0.1844 +25528TIP3 H131207 7.908 1.075 20.591 -0.6588 -0.7307 -0.2507 +25528TIP3 H231208 8.052 1.032 20.576 0.1581 2.2216 -1.7306 +25529TIP3 OH231209 8.596 7.474 1.824 -0.4279 0.2341 0.3588 +25529TIP3 H131210 8.564 7.512 1.906 0.0505 -1.6529 1.4837 +25529TIP3 H231211 8.629 7.387 1.849 -0.4341 -0.4751 -1.8664 +25530TIP3 OH231212 8.885 1.174 1.596 -0.0132 0.2739 0.0506 +25530TIP3 H131213 8.818 1.105 1.597 0.2252 -0.2473 -4.1798 +25530TIP3 H231214 8.904 1.189 1.689 -3.4427 -1.9826 1.3436 +25531TIP3 OH231215 1.281 7.464 2.164 0.0810 -0.2093 -0.2336 +25531TIP3 H131216 1.204 7.434 2.116 1.7164 -1.3794 -2.2836 +25531TIP3 H231217 1.340 7.389 2.163 1.1651 0.5648 1.5396 +25532TIP3 OH231218 8.627 8.006 0.571 -0.0481 -0.3139 0.1126 +25532TIP3 H131219 8.651 7.976 0.484 1.7886 -1.2735 0.8906 +25532TIP3 H231220 8.575 7.935 0.608 0.2158 -0.4364 0.2456 +25533TIP3 OH231221 8.338 7.073 1.589 -0.0421 0.1954 0.5876 +25533TIP3 H131222 8.304 7.006 1.530 0.9608 -0.8245 1.1255 +25533TIP3 H231223 8.433 7.066 1.581 0.0888 0.9345 1.3466 +25534TIP3 OH231224 0.305 10.230 20.018 -0.0474 0.2254 -0.2945 +25534TIP3 H131225 0.244 10.299 20.045 -1.7558 -1.5618 0.6158 +25534TIP3 H231226 0.368 10.224 20.090 0.0625 0.7458 -0.3417 +25535TIP3 OH231227 0.899 1.973 19.813 0.0928 0.3027 -0.3980 +25535TIP3 H131228 0.907 1.948 19.905 -0.6385 0.2447 -0.3472 +25535TIP3 H231229 0.805 1.967 19.794 0.2684 0.0129 -1.2347 +25536TIP3 OH231230 8.789 2.071 2.704 0.3520 -0.1595 0.3746 +25536TIP3 H131231 8.819 2.147 2.653 3.5694 0.0472 2.2840 +25536TIP3 H231232 8.818 1.995 2.654 -0.7788 -0.0986 -0.3941 +25537TIP3 OH231233 6.328 2.964 19.833 0.3056 -0.0220 -0.0655 +25537TIP3 H131234 6.412 3.011 19.830 0.7064 -0.7585 -0.9122 +25537TIP3 H231235 6.345 2.889 19.890 0.1031 0.0468 0.0834 +25538TIP3 OH231236 3.829 6.158 19.841 -0.4811 0.8720 0.5781 +25538TIP3 H131237 3.853 6.066 19.856 -2.1993 0.0912 -1.0806 +25538TIP3 H231238 3.902 6.208 19.878 2.1277 -1.2133 -1.3614 +25539TIP3 OH231239 10.277 2.005 2.145 -0.1416 -0.6056 0.6974 +25539TIP3 H131240 10.369 2.019 2.164 0.1323 -0.7951 -0.4316 +25539TIP3 H231241 10.237 1.986 2.231 0.9717 -1.1667 1.1040 +25540TIP3 OH231242 1.243 1.877 19.261 -0.0179 0.5415 0.0276 +25540TIP3 H131243 1.191 1.922 19.327 -0.3705 -0.3658 0.3767 +25540TIP3 H231244 1.327 1.860 19.303 -0.7739 -1.4657 0.8465 +25541TIP3 OH231245 1.784 10.231 20.223 0.0309 0.5452 -0.0894 +25541TIP3 H131246 1.809 10.139 20.226 -1.0793 0.2430 1.1113 +25541TIP3 H231247 1.816 10.267 20.306 -1.9658 0.5330 0.7387 +25542TIP3 OH231248 6.489 9.924 22.429 -1.0257 -0.3047 -0.2678 +25542TIP3 H131249 6.585 9.922 22.429 -1.0302 -1.6878 -0.0891 +25542TIP3 H231250 6.467 9.970 22.348 -0.2367 2.4576 0.9881 +25543TIP3 OH231251 11.264 11.524 1.272 -0.0619 -0.2573 -0.0327 +25543TIP3 H131252 11.209 11.600 1.257 -2.3244 -1.8017 -0.1042 +25543TIP3 H231253 11.243 11.496 1.361 1.2719 -0.4218 0.2572 +25544TIP3 OH231254 11.430 7.416 1.521 0.3265 -0.0679 -0.4824 +25544TIP3 H131255 11.384 7.448 1.444 -1.5260 1.7126 1.2516 +25544TIP3 H231256 11.487 7.487 1.547 -2.1282 1.1791 2.0689 +25545TIP3 OH231257 7.077 8.905 2.755 0.3137 -0.2591 -0.1792 +25545TIP3 H131258 7.049 8.983 2.707 -1.0082 0.2875 1.3529 +25545TIP3 H231259 7.006 8.889 2.818 1.2545 -1.8129 0.5636 +25546TIP3 OH231260 9.650 6.618 0.469 0.4070 -0.2051 -0.4178 +25546TIP3 H131261 9.721 6.618 0.533 0.9746 -1.0424 -1.0241 +25546TIP3 H231262 9.600 6.697 0.488 2.5477 1.4042 -1.1157 +25547TIP3 OH231263 8.125 11.312 2.321 0.0938 0.5589 -0.2341 +25547TIP3 H131264 8.182 11.360 2.382 0.7309 -1.0146 0.4854 +25547TIP3 H231265 8.049 11.288 2.374 -0.9639 2.1006 -1.0217 +25548TIP3 OH231266 10.694 6.145 20.656 -0.5240 0.3155 0.3857 +25548TIP3 H131267 10.789 6.140 20.643 -0.7666 -0.9360 -1.2047 +25548TIP3 H231268 10.668 6.057 20.683 -1.3087 0.5030 0.2853 +25549TIP3 OH231269 7.462 2.356 21.305 0.2041 -0.0554 -0.2153 +25549TIP3 H131270 7.413 2.414 21.364 -0.7532 -0.4315 -0.6202 +25549TIP3 H231271 7.527 2.314 21.361 0.7596 1.2179 0.1330 +25550TIP3 OH231272 10.466 8.638 21.818 -0.4129 0.2723 -0.4965 +25550TIP3 H131273 10.436 8.601 21.901 -0.4722 1.5913 0.0952 +25550TIP3 H231274 10.543 8.586 21.795 0.1904 0.5069 0.9022 +25551TIP3 OH231275 11.492 7.869 2.874 -0.4328 0.2644 0.2465 +25551TIP3 H131276 11.554 7.808 2.834 -1.4076 0.6297 -1.9921 +25551TIP3 H231277 11.437 7.815 2.930 0.4202 -0.4338 0.4337 +25552TIP3 OH231278 3.235 8.579 4.454 0.2778 -0.2705 -0.0527 +25552TIP3 H131279 3.233 8.614 4.365 -1.0245 0.0633 0.0830 +25552TIP3 H231280 3.143 8.565 4.476 0.5726 -0.2713 1.2762 +25553TIP3 OH231281 7.255 6.646 19.697 -0.4790 0.0952 0.1892 +25553TIP3 H131282 7.212 6.645 19.783 0.9993 -1.2150 0.9570 +25553TIP3 H231283 7.339 6.689 19.713 -0.0847 -0.3902 -0.5639 +25554TIP3 OH231284 3.302 11.120 0.252 -0.2298 -0.4101 -0.4709 +25554TIP3 H131285 3.331 11.163 0.332 -1.9822 -0.3133 0.1499 +25554TIP3 H231286 3.268 11.035 0.280 -0.6177 -0.4895 -1.1422 +25555TIP3 OH231287 8.582 6.036 3.025 -0.4987 -0.3253 -0.3296 +25555TIP3 H131288 8.559 6.002 2.938 0.2945 -1.4856 -0.1019 +25555TIP3 H231289 8.661 6.088 3.010 -2.0276 2.0570 -0.7799 +25556TIP3 OH231290 1.585 4.779 3.883 -0.1504 0.2217 -0.1547 +25556TIP3 H131291 1.503 4.734 3.860 -0.8415 1.5945 -0.5082 +25556TIP3 H231292 1.653 4.729 3.838 -0.7944 -0.8940 0.0673 +25557TIP3 OH231293 9.017 0.416 19.758 -0.0849 0.0860 -0.2282 +25557TIP3 H131294 9.018 0.361 19.679 0.6297 0.6626 -0.6341 +25557TIP3 H231295 9.102 0.460 19.758 0.0349 -0.1096 1.0243 +25558TIP3 OH231296 2.171 3.731 19.981 -0.1669 0.2796 0.5983 +25558TIP3 H131297 2.171 3.827 19.983 -2.4475 0.3304 1.4337 +25558TIP3 H231298 2.116 3.706 20.055 0.8851 -1.7167 0.7675 +25559TIP3 OH231299 10.421 6.795 22.434 -0.3064 0.4214 0.2719 +25559TIP3 H131300 10.498 6.826 22.386 -0.4737 0.0940 -0.2226 +25559TIP3 H231301 10.420 6.846 22.514 -0.3860 1.4548 -0.3724 +25560TIP3 OH231302 6.439 5.636 22.071 -0.3980 -0.4551 -0.3329 +25560TIP3 H131303 6.385 5.585 22.131 0.8194 -1.0087 0.3324 +25560TIP3 H231304 6.527 5.599 22.081 0.5824 1.8971 0.3274 +25561TIP3 OH231305 0.355 7.702 19.366 -0.4050 0.7278 -0.2405 +25561TIP3 H131306 0.310 7.712 19.449 0.0895 0.4403 0.0693 +25561TIP3 H231307 0.340 7.611 19.341 -0.4917 0.7938 -0.4286 +25562TIP3 OH231308 7.919 10.527 19.663 0.0907 0.1085 0.0339 +25562TIP3 H131309 7.933 10.465 19.592 1.9543 -0.4866 0.8713 +25562TIP3 H231310 7.943 10.612 19.626 -0.0174 -0.0311 -0.3661 +25563TIP3 OH231311 10.299 2.336 0.005 0.2205 0.4063 0.0498 +25563TIP3 H131312 10.347 2.276 0.062 -0.1365 0.3597 0.3041 +25563TIP3 H231313 10.366 2.399 -0.024 1.4552 -2.0831 -3.0915 +25564TIP3 OH231314 10.141 4.760 21.264 -0.1852 0.2584 0.0891 +25564TIP3 H131315 10.063 4.816 21.268 -0.9394 -0.7900 0.5110 +25564TIP3 H231316 10.177 4.776 21.177 1.3019 3.5427 1.1188 +25565TIP3 OH231317 2.190 1.590 21.285 0.5883 0.2883 0.5066 +25565TIP3 H131318 2.278 1.607 21.252 0.3948 0.0861 -0.1324 +25565TIP3 H231319 2.159 1.514 21.235 -1.3674 2.5620 -2.0692 +25566TIP3 OH231320 6.106 0.079 18.804 0.0504 0.2296 0.6698 +25566TIP3 H131321 6.017 0.109 18.823 0.3488 0.5633 1.6233 +25566TIP3 H231322 6.161 0.154 18.826 0.6741 -0.4544 1.5340 +25567TIP3 OH231323 11.386 8.413 1.241 0.4065 -0.2469 -0.0035 +25567TIP3 H131324 11.305 8.367 1.217 0.8611 -0.3210 -1.4884 +25567TIP3 H231325 11.358 8.503 1.258 0.2042 0.1991 -2.3087 +25568TIP3 OH231326 1.921 9.296 3.672 -1.1017 0.4626 0.2969 +25568TIP3 H131327 1.867 9.241 3.728 -1.0166 1.3345 1.2679 +25568TIP3 H231328 1.993 9.325 3.729 1.0870 -1.6049 -1.2569 +25569TIP3 OH231329 3.969 8.849 21.658 0.3667 0.7402 -0.0814 +25569TIP3 H131330 3.992 8.817 21.571 -3.3662 -2.3449 -0.1892 +25569TIP3 H231331 3.911 8.923 21.643 -0.7769 -0.1771 -0.3234 +25570TIP3 OH231332 3.944 10.462 2.696 0.1431 0.0740 0.4710 +25570TIP3 H131333 3.922 10.407 2.771 -0.2760 1.0227 1.0557 +25570TIP3 H231334 3.946 10.401 2.622 1.7489 -1.1012 1.4074 +25571TIP3 OH231335 2.651 3.831 2.219 0.5773 0.1346 0.3139 +25571TIP3 H131336 2.722 3.815 2.281 -0.6062 -1.6774 1.3231 +25571TIP3 H231337 2.583 3.873 2.271 0.3203 0.4262 -0.2516 +25572TIP3 OH231338 2.852 3.149 1.492 -0.3311 0.0890 -0.7986 +25572TIP3 H131339 2.780 3.100 1.532 -1.1499 0.5591 -1.6413 +25572TIP3 H231340 2.831 3.149 1.399 1.9332 -1.6474 -1.3796 +25573TIP3 OH231341 8.320 8.086 2.252 0.6665 0.0421 0.3167 +25573TIP3 H131342 8.395 8.040 2.288 1.3923 0.2227 -0.8939 +25573TIP3 H231343 8.266 8.018 2.212 2.0950 0.2070 -2.1052 +25574TIP3 OH231344 8.715 10.831 3.489 0.4182 0.3732 -0.0632 +25574TIP3 H131345 8.773 10.900 3.521 0.7439 0.5505 -1.0118 +25574TIP3 H231346 8.740 10.754 3.540 1.7275 0.3654 -0.6657 +25575TIP3 OH231347 5.839 0.136 18.819 -0.0892 0.1737 0.6255 +25575TIP3 H131348 5.851 0.223 18.858 0.5378 0.2158 0.3543 +25575TIP3 H231349 5.768 0.097 18.871 0.5133 0.3412 1.6101 +25576TIP3 OH231350 9.468 7.725 3.241 -0.1554 0.2615 -0.2998 +25576TIP3 H131351 9.559 7.754 3.239 -0.2290 0.4731 -0.8192 +25576TIP3 H231352 9.444 7.716 3.149 -0.0671 -1.6784 -0.1773 +25577TIP3 OH231353 1.607 2.456 0.774 -0.0602 -0.5151 -0.1833 +25577TIP3 H131354 1.636 2.421 0.689 0.6907 2.9391 -1.4851 +25577TIP3 H231355 1.682 2.441 0.832 -0.3639 -2.3690 -0.1823 +25578TIP3 OH231356 3.723 0.449 19.440 0.2945 -0.8591 0.1276 +25578TIP3 H131357 3.791 0.514 19.422 1.6681 -1.7897 1.6781 +25578TIP3 H231358 3.679 0.482 19.518 -1.1430 -0.2140 -0.9231 +25579TIP3 OH231359 2.420 7.831 20.620 -0.0241 -0.6056 0.3778 +25579TIP3 H131360 2.455 7.919 20.608 1.3368 -1.1404 0.2194 +25579TIP3 H231361 2.430 7.813 20.714 -1.0795 -0.2959 0.5635 +25580TIP3 OH231362 8.926 11.015 19.977 -0.2271 -0.1354 -0.1471 +25580TIP3 H131363 8.860 11.050 19.917 0.3795 2.0980 0.3883 +25580TIP3 H231364 8.963 11.093 20.019 0.2828 -1.5386 2.1739 +25581TIP3 OH231365 3.320 10.950 21.912 -0.1270 -0.3638 -0.1271 +25581TIP3 H131366 3.297 10.857 21.914 1.8570 -0.9419 -1.2852 +25581TIP3 H231367 3.309 10.980 22.002 -2.9196 -1.1065 -0.1182 +25582TIP3 OH231368 9.793 10.544 2.093 -0.0241 0.2833 0.3186 +25582TIP3 H131369 9.883 10.576 2.098 -0.3241 1.2838 -0.5639 +25582TIP3 H231370 9.797 10.470 2.032 0.0274 0.9973 -0.5639 +25583TIP3 OH231371 10.581 1.987 20.815 0.7459 0.2445 -0.1629 +25583TIP3 H131372 10.664 2.008 20.773 1.5033 0.0011 1.1639 +25583TIP3 H231373 10.576 1.892 20.812 -1.0834 0.3012 -3.1334 +25584TIP3 OH231374 11.299 9.239 1.947 0.0672 -0.3793 0.8170 +25584TIP3 H131375 11.210 9.212 1.920 -0.0712 1.0501 -0.2902 +25584TIP3 H231376 11.357 9.194 1.885 -0.0332 0.2683 0.2406 +25585TIP3 OH231377 1.698 2.670 22.138 -0.2034 -0.0878 -0.0321 +25585TIP3 H131378 1.644 2.633 22.069 0.3524 1.3322 -1.2898 +25585TIP3 H231379 1.779 2.618 22.136 -0.4853 -0.5342 0.0807 +25586TIP3 OH231380 11.296 10.483 20.872 0.6730 -0.2228 -0.1189 +25586TIP3 H131381 11.331 10.545 20.807 0.8703 2.4542 2.3653 +25586TIP3 H231382 11.205 10.508 20.883 0.2682 -1.5364 -0.2526 +25587TIP3 OH231383 10.140 9.746 1.775 -0.1516 -0.5700 0.5790 +25587TIP3 H131384 10.085 9.751 1.853 -1.1535 -1.9037 -0.0034 +25587TIP3 H231385 10.230 9.746 1.809 -0.5719 -1.4415 1.7559 +25588TIP3 OH231386 2.479 4.483 19.242 -0.7174 -0.2063 -0.0652 +25588TIP3 H131387 2.388 4.471 19.214 -0.3746 -2.2204 -0.4856 +25588TIP3 H231388 2.531 4.473 19.163 -0.0609 0.1273 0.3054 +25589TIP3 OH231389 7.018 10.360 20.760 0.3226 -0.1865 0.2556 +25589TIP3 H131390 7.093 10.300 20.765 0.2282 -0.4727 -1.1230 +25589TIP3 H231391 6.972 10.348 20.843 0.8998 -1.2432 0.4469 +25590TIP3 OH231392 1.050 0.602 2.859 -0.2538 0.0507 -0.3334 +25590TIP3 H131393 0.994 0.545 2.807 -1.2849 1.8351 -1.3089 +25590TIP3 H231394 1.089 0.545 2.925 -1.3919 -1.6936 -1.0984 +25591TIP3 OH231395 6.326 1.643 20.653 0.0494 0.1737 -0.2589 +25591TIP3 H131396 6.317 1.696 20.733 -0.0640 -0.6407 0.2834 +25591TIP3 H231397 6.418 1.620 20.651 -0.3782 -1.8895 1.0364 +25592TIP3 OH231398 3.492 7.800 21.229 -0.3047 0.2219 -0.4176 +25592TIP3 H131399 3.404 7.764 21.238 -0.7728 0.9979 -1.6806 +25592TIP3 H231400 3.526 7.761 21.149 1.1486 -1.3109 0.8639 +25593TIP3 OH231401 7.180 0.851 0.249 0.1733 -0.3366 -0.6491 +25593TIP3 H131402 7.218 0.880 0.331 0.3874 -0.1651 -0.8090 +25593TIP3 H231403 7.223 0.767 0.231 -1.5095 -1.5350 0.5730 +25594TIP3 OH231404 7.484 8.804 2.551 -0.0321 -0.1098 -0.1654 +25594TIP3 H131405 7.389 8.798 2.557 -0.0224 -2.5697 -1.3538 +25594TIP3 H231406 7.500 8.886 2.503 -1.4658 0.6730 0.6241 +25595TIP3 OH231407 6.194 10.575 3.867 -0.1364 0.3013 0.4790 +25595TIP3 H131408 6.101 10.591 3.851 -0.0359 2.3556 1.5617 +25595TIP3 H231409 6.230 10.553 3.781 -1.6847 -1.0767 0.1444 +25596TIP3 OH231410 5.595 5.077 3.328 -0.4363 -0.7629 -0.3621 +25596TIP3 H131411 5.690 5.075 3.319 -0.1953 -0.9880 1.8129 +25596TIP3 H231412 5.566 4.996 3.285 0.5694 -1.7435 0.7072 +25597TIP3 OH231413 3.227 2.069 1.231 -0.1333 -0.1944 -0.3865 +25597TIP3 H131414 3.260 2.107 1.312 0.1180 -0.2952 -0.4412 +25597TIP3 H231415 3.151 2.017 1.257 -0.2582 0.0488 -0.2626 +25598TIP3 OH231416 7.840 5.461 3.310 -0.5155 -0.0988 -0.7976 +25598TIP3 H131417 7.894 5.472 3.232 0.3912 0.6243 -0.0970 +25598TIP3 H231418 7.800 5.547 3.324 -0.2855 -0.0787 -0.2075 +25599TIP3 OH231419 2.400 10.610 21.294 -0.0943 -0.6718 0.5465 +25599TIP3 H131420 2.407 10.700 21.324 -1.3529 -0.6515 0.8306 +25599TIP3 H231421 2.353 10.565 21.364 -0.3771 -1.3131 -0.0440 +25600TIP3 OH231422 6.044 8.445 0.849 0.2863 -0.4585 0.1795 +25600TIP3 H131423 6.014 8.536 0.852 0.6053 -0.3331 -0.2950 +25600TIP3 H231424 6.118 8.446 0.788 0.5049 -0.9774 0.4258 +25601TIP3 OH231425 0.856 7.822 20.539 0.1217 0.1682 -0.3113 +25601TIP3 H131426 0.823 7.774 20.615 1.9619 -0.8785 -0.1081 +25601TIP3 H231427 0.909 7.892 20.576 -1.0150 1.2349 -0.6359 +25602TIP3 OH231428 7.839 3.863 0.713 0.8471 0.3784 0.2973 +25602TIP3 H131429 7.839 3.818 0.797 1.0097 -0.2094 -0.0139 +25602TIP3 H231430 7.774 3.816 0.661 3.6164 -1.9628 -1.3164 +25603TIP3 OH231431 2.172 0.121 1.367 -0.9135 0.5745 -0.1258 +25603TIP3 H131432 2.255 0.080 1.389 -0.9037 0.8644 0.3913 +25603TIP3 H231433 2.140 0.072 1.291 0.0858 0.9411 -0.7958 +25604TIP3 OH231434 1.338 1.744 19.635 -0.4048 0.6826 0.3523 +25604TIP3 H131435 1.253 1.767 19.674 -0.5944 1.0799 -0.2810 +25604TIP3 H231436 1.397 1.738 19.710 -0.7634 1.4472 0.7168 +25605TIP3 OH231437 3.691 5.797 22.162 0.0749 0.4209 0.1423 +25605TIP3 H131438 3.681 5.801 22.257 -0.0398 0.6078 0.1237 +25605TIP3 H231439 3.606 5.766 22.130 -0.4775 2.0129 -0.0158 +25606TIP3 OH231440 11.471 0.128 20.115 0.3812 0.0519 -0.1052 +25606TIP3 H131441 11.494 0.221 20.115 0.7579 -0.0365 -0.5280 +25606TIP3 H231442 11.424 0.115 20.033 -0.1014 -0.0334 0.1789 +25607TIP3 OH231443 3.030 2.135 20.287 0.3960 -0.3284 -0.5921 +25607TIP3 H131444 2.988 2.122 20.202 0.8523 -2.3017 -0.5694 +25607TIP3 H231445 3.005 2.058 20.338 -1.2266 1.5777 1.6972 +25608TIP3 OH231446 2.010 3.339 2.583 -0.2934 0.0052 0.2603 +25608TIP3 H131447 2.051 3.296 2.509 -0.4342 -1.3740 0.9599 +25608TIP3 H231448 1.979 3.423 2.548 -1.3912 -1.0982 -1.5226 +25609TIP3 OH231449 7.239 6.970 22.552 0.3670 -0.5164 0.7573 +25609TIP3 H131450 7.195 6.889 22.526 0.8526 -0.7075 0.5164 +25609TIP3 H231451 7.247 7.020 22.471 0.6872 -0.5302 0.7787 +25610TIP3 OH231452 8.927 3.634 1.200 -0.0093 0.0628 -0.0815 +25610TIP3 H131453 8.992 3.630 1.270 -0.2313 0.2526 0.1378 +25610TIP3 H231454 8.955 3.708 1.147 -1.6736 2.0683 1.6706 +25611TIP3 OH231455 7.970 7.052 3.557 -0.5668 -0.1603 0.2409 +25611TIP3 H131456 8.013 7.137 3.547 -1.3630 0.2264 0.0236 +25611TIP3 H231457 8.042 6.991 3.572 0.3076 0.0614 -2.5221 +25612TIP3 OH231458 5.324 3.064 22.101 0.0840 0.4623 0.2773 +25612TIP3 H131459 5.367 2.981 22.123 0.1844 0.9166 1.8797 +25612TIP3 H231460 5.311 3.060 22.006 2.5862 -0.1955 -0.0873 +25613TIP3 OH231461 10.759 0.099 4.299 0.1192 0.0197 -0.5498 +25613TIP3 H131462 10.798 0.012 4.303 -2.4081 -1.1633 0.5490 +25613TIP3 H231463 10.720 0.103 4.211 1.4028 0.6586 -1.1257 +25614TIP3 OH231464 8.640 1.572 20.803 0.4029 0.3169 -0.0420 +25614TIP3 H131465 8.637 1.504 20.870 -0.9172 1.2677 0.9045 +25614TIP3 H231466 8.718 1.551 20.752 0.1535 -1.7806 0.3353 +25615TIP3 OH231467 11.017 2.409 21.201 0.4400 -0.3080 -0.1773 +25615TIP3 H131468 11.058 2.368 21.125 0.8628 -0.0831 -0.0755 +25615TIP3 H231469 10.925 2.384 21.196 0.1544 0.9241 -1.5985 +25616TIP3 OH231470 11.517 5.027 21.590 0.0635 -0.2642 -1.0091 +25616TIP3 H131471 11.585 4.983 21.540 0.9898 -0.1245 0.0825 +25616TIP3 H231472 11.511 5.114 21.552 0.7386 -0.1642 -0.8941 +25617TIP3 OH231473 9.065 6.670 2.924 0.1510 0.0447 0.1756 +25617TIP3 H131474 9.155 6.639 2.933 -0.2353 -0.8563 1.1687 +25617TIP3 H231475 9.073 6.760 2.891 1.4667 0.4417 1.4720 +25618TIP3 OH231476 2.649 1.443 20.350 -0.0766 0.2403 0.5327 +25618TIP3 H131477 2.662 1.362 20.400 -0.7545 1.0296 2.0470 +25618TIP3 H231478 2.555 1.458 20.353 -0.0777 0.5194 -0.6727 +25619TIP3 OH231479 1.688 7.346 19.459 0.1992 0.0875 -0.2297 +25619TIP3 H131480 1.668 7.376 19.547 0.6403 0.5189 -0.2720 +25619TIP3 H231481 1.683 7.424 19.404 -0.7839 -0.3002 -0.7213 +25620TIP3 OH231482 10.645 5.086 20.269 -0.2685 0.0458 0.3229 +25620TIP3 H131483 10.589 5.048 20.337 -1.3550 0.4039 -0.3631 +25620TIP3 H231484 10.611 5.175 20.256 2.5652 1.6095 2.3167 +25621TIP3 OH231485 8.584 6.339 3.444 1.0039 -0.1495 0.2056 +25621TIP3 H131486 8.541 6.255 3.426 -0.6708 0.7657 -0.3216 +25621TIP3 H231487 8.526 6.382 3.507 1.7882 0.6550 0.3928 +25622TIP3 OH231488 1.445 2.117 19.131 0.5492 -0.2771 0.1222 +25622TIP3 H131489 1.367 2.092 19.082 0.0404 0.6465 0.4270 +25622TIP3 H231490 1.518 2.096 19.073 0.0540 -0.8250 -0.3101 +25623TIP3 OH231491 7.644 3.473 2.649 -0.0335 0.3869 -1.0888 +25623TIP3 H131492 7.627 3.388 2.689 -1.0536 0.1231 -2.0220 +25623TIP3 H231493 7.647 3.455 2.555 1.6085 1.1044 -1.2018 +25624TIP3 OH231494 2.090 4.891 19.309 -0.1339 0.3927 -0.1603 +25624TIP3 H131495 2.134 4.968 19.346 -2.5552 1.9014 -0.2211 +25624TIP3 H231496 2.001 4.895 19.344 -0.8146 -1.4422 -1.5228 +25625TIP3 OH231497 3.104 4.595 21.985 -0.5418 -0.0535 0.0608 +25625TIP3 H131498 3.043 4.525 21.961 -0.3565 0.1144 -0.9541 +25625TIP3 H231499 3.174 4.590 21.919 -0.3757 0.8967 0.1482 +25626TIP3 OH231500 2.546 11.255 20.635 0.2428 0.0654 -0.4051 +25626TIP3 H131501 2.556 11.282 20.726 2.9570 0.6572 -0.7796 +25626TIP3 H231502 2.544 11.160 20.637 -2.7358 0.0316 0.4122 +25627TIP3 OH231503 10.218 2.434 19.265 0.6229 -0.6663 -0.1486 +25627TIP3 H131504 10.278 2.502 19.295 -0.3704 -0.5281 1.7088 +25627TIP3 H231505 10.243 2.356 19.314 0.4212 -1.0951 -0.7110 +25628TIP3 OH231506 3.916 1.106 20.855 -0.3891 0.0043 -0.6150 +25628TIP3 H131507 3.879 1.157 20.927 1.2275 3.2247 -1.8809 +25628TIP3 H231508 3.997 1.070 20.891 0.1988 1.2442 -0.6297 +25629TIP3 OH231509 8.809 9.065 1.844 0.3382 -0.7695 -0.2062 +25629TIP3 H131510 8.771 9.153 1.845 0.6357 -0.6270 -0.8113 +25629TIP3 H231511 8.883 9.069 1.904 -0.6176 -1.0643 1.0279 +25630TIP3 OH231512 6.626 8.496 1.566 0.1340 0.9052 -0.2690 +25630TIP3 H131513 6.678 8.415 1.564 1.6286 1.8322 -0.5616 +25630TIP3 H231514 6.583 8.499 1.480 0.7492 0.8397 -0.5846 +25631TIP3 OH231515 5.912 3.051 21.061 0.1503 -0.1105 0.1437 +25631TIP3 H131516 5.984 3.004 21.104 1.7918 0.5076 -1.7498 +25631TIP3 H231517 5.881 2.990 20.993 0.9594 0.7206 -1.0178 +25632TIP3 OH231518 11.058 10.136 1.599 -0.4384 0.0190 -0.3388 +25632TIP3 H131519 11.102 10.159 1.517 -0.9958 2.1941 -0.0981 +25632TIP3 H231520 10.965 10.128 1.575 -0.6661 1.0852 0.1089 +25633TIP3 OH231521 3.169 10.643 1.124 -0.2634 -0.0129 -0.1982 +25633TIP3 H131522 3.174 10.708 1.054 1.8176 -0.8315 -0.8795 +25633TIP3 H231523 3.135 10.692 1.200 -0.3143 1.4430 -1.1265 +25634TIP3 OH231524 4.153 8.621 1.101 -0.1416 -0.1555 0.3305 +25634TIP3 H131525 4.119 8.664 1.180 -0.2603 0.0546 0.1674 +25634TIP3 H231526 4.185 8.693 1.047 1.4130 -0.4107 0.8723 +25635TIP3 OH231527 3.113 7.058 19.806 0.2835 0.2038 -0.2357 +25635TIP3 H131528 3.082 6.977 19.764 -0.6249 0.4866 -0.1261 +25635TIP3 H231529 3.040 7.086 19.861 0.1307 1.7054 -1.1409 +25636TIP3 OH231530 10.446 3.630 2.356 0.0073 0.6502 0.1240 +25636TIP3 H131531 10.431 3.546 2.314 -0.1661 1.5347 -1.6975 +25636TIP3 H231532 10.399 3.625 2.439 1.1487 -1.5063 0.7051 +25637TIP3 OH231533 1.031 -0.014 1.352 0.9155 0.0167 -0.2429 +25637TIP3 H131534 1.056 0.059 1.295 1.3652 1.4181 1.6787 +25637TIP3 H231535 0.935 -0.013 1.352 0.9224 0.8190 0.0281 +25638TIP3 OH231536 9.755 9.007 0.026 -1.0352 0.2487 -0.7621 +25638TIP3 H131537 9.776 9.032 0.116 -1.7486 -0.3200 -0.4291 +25638TIP3 H231538 9.735 9.090 -0.018 0.3564 0.6474 -0.6980 +25639TIP3 OH231539 5.207 0.345 21.872 0.2442 0.1079 0.4364 +25639TIP3 H131540 5.276 0.381 21.818 -0.4591 0.2561 -0.3828 +25639TIP3 H231541 5.171 0.273 21.820 -1.4239 1.1834 0.0268 +25640TIP3 OH231542 1.537 9.581 20.091 0.0784 -0.1494 0.3040 +25640TIP3 H131543 1.456 9.575 20.141 -0.6796 1.2279 -0.7176 +25640TIP3 H231544 1.533 9.506 20.031 -0.5505 0.0390 0.1040 +25641TIP3 OH231545 9.825 4.025 19.101 0.1165 0.1714 -0.1729 +25641TIP3 H131546 9.850 3.932 19.105 1.8772 0.6295 3.1594 +25641TIP3 H231547 9.891 4.065 19.046 0.0245 -0.3362 -0.6719 +25642TIP3 OH231548 7.621 3.821 19.925 -0.3431 0.0314 0.3091 +25642TIP3 H131549 7.583 3.891 19.873 0.5222 0.6823 0.5374 +25642TIP3 H231550 7.712 3.847 19.939 -0.3886 -0.4240 1.6339 +25643TIP3 OH231551 0.171 2.127 2.089 0.4091 -0.2552 0.1811 +25643TIP3 H131552 0.153 2.118 2.182 0.9359 1.5510 0.5032 +25643TIP3 H231553 0.087 2.152 2.050 0.2193 -0.8778 0.1896 +25644TIP3 OH231554 1.380 4.691 21.116 0.0518 0.0401 -0.0359 +25644TIP3 H131555 1.474 4.711 21.111 0.1526 -0.6479 -1.5534 +25644TIP3 H231556 1.346 4.751 21.182 1.7877 -0.6265 1.5567 +25645TIP3 OH231557 6.740 4.611 21.864 -0.0188 0.1815 0.0761 +25645TIP3 H131558 6.792 4.532 21.852 1.0080 0.7221 0.8713 +25645TIP3 H231559 6.652 4.578 21.883 0.1520 -0.7458 -0.6658 +25646TIP3 OH231560 9.188 7.130 22.242 0.3762 -0.4515 -0.6628 +25646TIP3 H131561 9.232 7.119 22.326 -0.3909 0.4281 -0.1339 +25646TIP3 H231562 9.220 7.213 22.208 -0.1079 -0.2954 -0.7487 +25647TIP3 OH231563 3.251 7.630 21.125 -0.4242 -0.4781 0.3581 +25647TIP3 H131564 3.227 7.700 21.065 2.1483 -0.2024 -0.4875 +25647TIP3 H231565 3.204 7.553 21.093 1.9123 -0.7083 -3.0753 +25648TIP3 OH231566 9.570 10.118 20.932 -0.1547 -0.0798 0.4018 +25648TIP3 H131567 9.570 10.046 20.869 -1.4770 0.7607 -0.6001 +25648TIP3 H231568 9.484 10.114 20.973 -0.2021 0.8509 0.4171 +25649TIP3 OH231569 11.277 10.882 20.941 0.2227 0.3224 -0.2149 +25649TIP3 H131570 11.264 10.825 20.866 -0.4979 -1.0865 0.9311 +25649TIP3 H231571 11.367 10.865 20.969 0.3097 0.4312 -0.4319 +25650TIP3 OH231572 8.140 3.184 0.815 0.2845 -0.0341 -0.5855 +25650TIP3 H131573 8.095 3.161 0.733 0.2770 -1.5473 -0.1857 +25650TIP3 H231574 8.233 3.173 0.795 0.2357 -1.9860 0.0007 +25651TIP3 OH231575 2.133 4.035 1.243 0.3637 -0.3203 0.1452 +25651TIP3 H131576 2.076 3.974 1.289 -0.2704 -0.4049 -0.7369 +25651TIP3 H231577 2.128 4.115 1.295 -1.3383 -0.0117 -0.4279 +25652TIP3 OH231578 8.335 8.578 0.276 -0.2621 0.9110 0.5520 +25652TIP3 H131579 8.318 8.497 0.325 2.3029 0.6366 1.1420 +25652TIP3 H231580 8.268 8.639 0.306 -0.2795 -0.0203 2.5752 +25653TIP3 OH231581 11.059 6.325 2.245 0.0161 0.2956 -0.6554 +25653TIP3 H131582 11.023 6.240 2.221 0.5209 0.3161 -1.5150 +25653TIP3 H231583 10.987 6.387 2.228 -0.4436 0.0187 0.2370 +25654TIP3 OH231584 4.393 9.309 21.426 0.1512 -0.1739 0.0301 +25654TIP3 H131585 4.387 9.218 21.456 -0.0025 -0.1344 0.1218 +25654TIP3 H231586 4.315 9.351 21.463 1.3561 0.5411 1.8385 +25655TIP3 OH231587 1.482 9.571 3.763 -0.2234 0.2239 1.0305 +25655TIP3 H131588 1.420 9.527 3.705 0.9180 -1.3828 0.9261 +25655TIP3 H231589 1.531 9.630 3.706 1.1456 -1.6211 0.2051 +25656TIP3 OH231590 6.599 0.498 0.602 0.0341 -0.4663 -0.0539 +25656TIP3 H131591 6.536 0.515 0.532 0.4746 -1.1159 -0.6278 +25656TIP3 H231592 6.572 0.414 0.638 2.1058 -2.1625 -2.1259 +25657TIP3 OH231593 0.524 3.190 20.092 -0.5397 0.1518 0.0500 +25657TIP3 H131594 0.481 3.153 20.169 -1.3578 1.3775 0.2217 +25657TIP3 H231595 0.602 3.233 20.127 0.4739 -1.4600 -0.1680 +25658TIP3 OH231596 8.692 10.078 1.804 -0.0190 0.3402 0.1743 +25658TIP3 H131597 8.786 10.059 1.794 -0.1373 -0.1811 0.0638 +25658TIP3 H231598 8.665 10.027 1.880 0.1553 1.7978 1.2697 +25659TIP3 OH231599 4.621 7.902 3.598 0.7246 -0.1008 0.2048 +25659TIP3 H131600 4.610 7.997 3.605 0.9895 -0.1173 0.8650 +25659TIP3 H231601 4.706 7.891 3.554 -0.5079 -0.0173 -2.4188 +25660TIP3 OH231602 10.188 10.993 21.972 0.1935 -0.5809 -0.4194 +25660TIP3 H131603 10.129 10.947 22.032 0.4613 -0.5681 -0.1439 +25660TIP3 H231604 10.267 10.940 21.970 0.5299 -0.1092 -0.0476 +25661TIP3 OH231605 10.970 10.406 0.775 -0.2658 -0.1839 -0.4959 +25661TIP3 H131606 10.952 10.323 0.731 0.5221 -0.9100 0.4794 +25661TIP3 H231607 11.012 10.380 0.857 -1.5119 1.1124 0.6056 +25662TIP3 OH231608 6.742 7.271 22.064 -0.1030 -0.0385 0.6437 +25662TIP3 H131609 6.801 7.337 22.100 -0.9029 1.1010 -0.0742 +25662TIP3 H231610 6.795 7.192 22.059 1.5928 1.1133 -0.6708 +25663TIP3 OH231611 10.215 10.966 19.480 -0.2391 0.5553 0.7285 +25663TIP3 H131612 10.215 11.020 19.401 1.7823 -1.8224 -1.0806 +25663TIP3 H231613 10.307 10.960 19.505 -0.3321 -2.0552 0.7386 +25664TIP3 OH231614 0.903 11.047 1.578 0.0865 0.2010 0.1542 +25664TIP3 H131615 0.916 11.082 1.666 -0.8736 -0.5696 0.6289 +25664TIP3 H231616 0.816 11.008 1.581 1.3561 -2.9384 -0.0799 +25665TIP3 OH231617 9.918 5.408 21.378 0.0536 -0.3566 0.0869 +25665TIP3 H131618 9.996 5.462 21.394 0.8402 -0.8399 -1.8594 +25665TIP3 H231619 9.859 5.464 21.329 0.5645 -0.9565 -1.2828 +25666TIP3 OH231620 10.368 9.742 1.943 0.1378 0.7571 -0.2382 +25666TIP3 H131621 10.406 9.669 1.991 -1.4191 -0.8376 -1.2881 +25666TIP3 H231622 10.352 9.809 2.009 3.2666 0.9562 0.4736 +25667TIP3 OH231623 0.371 2.236 0.113 0.7119 0.4767 0.2477 +25667TIP3 H131624 0.399 2.257 0.202 1.2478 -1.3538 0.5542 +25667TIP3 H231625 0.449 2.200 0.071 -0.5789 -3.0004 0.5336 +25668TIP3 OH231626 10.167 5.222 1.286 -0.6468 0.1763 -0.3350 +25668TIP3 H131627 10.241 5.232 1.345 -1.5692 0.4726 0.8283 +25668TIP3 H231628 10.165 5.303 1.235 0.5133 -0.3332 -1.2195 +25669TIP3 OH231629 3.405 7.432 1.648 0.0047 -0.3507 0.0663 +25669TIP3 H131630 3.392 7.478 1.564 -0.3935 -1.4518 -0.4939 +25669TIP3 H231631 3.485 7.471 1.684 0.3869 -0.1076 -0.9995 +25670TIP3 OH231632 9.338 1.960 1.671 0.0687 0.1893 -0.2527 +25670TIP3 H131633 9.319 1.908 1.593 -1.6730 1.2923 -0.6197 +25670TIP3 H231634 9.365 1.896 1.737 1.6743 -0.7551 -1.7533 +25671TIP3 OH231635 5.111 0.595 20.980 -0.4616 -0.4347 -0.3055 +25671TIP3 H131636 5.099 0.664 21.046 1.8772 -0.3235 0.0639 +25671TIP3 H231637 5.081 0.516 21.024 -0.4689 -0.0989 0.3115 +25672TIP3 OH231638 2.112 6.789 1.123 0.2083 -0.2290 -0.3586 +25672TIP3 H131639 2.115 6.745 1.038 -0.4069 -1.9329 0.4631 +25672TIP3 H231640 2.121 6.882 1.102 -1.2374 -0.4840 -2.3835 +25673TIP3 OH231641 9.832 10.937 3.433 0.1165 0.2453 -0.1568 +25673TIP3 H131642 9.908 10.880 3.447 -0.1792 -0.0342 0.3450 +25673TIP3 H231643 9.791 10.943 3.519 -0.2171 0.7069 -0.3435 +25674TIP3 OH231644 7.372 9.261 4.083 0.4982 -0.0728 0.1932 +25674TIP3 H131645 7.440 9.200 4.056 0.0373 0.0955 -1.4492 +25674TIP3 H231646 7.393 9.343 4.037 -1.3729 -0.3330 -1.2398 +25675TIP3 OH231647 6.163 7.176 21.747 0.1956 -0.1027 0.1305 +25675TIP3 H131648 6.234 7.140 21.693 -0.4747 -3.1319 1.0598 +25675TIP3 H231649 6.144 7.261 21.707 2.0387 -0.6798 -2.2576 +25676TIP3 OH231650 6.985 2.406 1.922 0.3432 0.1091 -0.3662 +25676TIP3 H131651 7.073 2.441 1.935 -0.1222 1.0109 0.4520 +25676TIP3 H231652 6.947 2.462 1.854 0.2185 0.0478 -0.3466 +25677TIP3 OH231653 11.482 5.856 1.459 -0.1361 0.1359 -0.0781 +25677TIP3 H131654 11.577 5.857 1.449 -0.2532 0.4866 -1.2784 +25677TIP3 H231655 11.456 5.948 1.458 -0.4881 0.0424 0.2760 +25678TIP3 OH231656 1.495 7.436 3.147 -0.0003 -0.0088 0.0716 +25678TIP3 H131657 1.424 7.378 3.123 0.1633 0.2403 -1.0942 +25678TIP3 H231658 1.459 7.524 3.136 -0.2372 0.1368 1.7844 +25679TIP3 OH231659 8.708 0.113 3.746 -0.0628 0.0827 -0.2082 +25679TIP3 H131660 8.760 0.106 3.827 0.0411 -1.2680 -0.3560 +25679TIP3 H231661 8.623 0.077 3.769 -0.3780 0.6823 -0.4281 +25680TIP3 OH231662 11.521 10.190 19.465 -0.5822 -0.5551 -0.4364 +25680TIP3 H131663 11.459 10.161 19.532 -2.2928 -1.0993 -2.1760 +25680TIP3 H231664 11.470 10.246 19.407 1.0876 0.6804 -0.7981 +25681TIP3 OH231665 6.091 6.613 4.082 0.4155 -1.0034 0.2925 +25681TIP3 H131666 6.089 6.668 4.160 -0.3992 -1.5402 0.6613 +25681TIP3 H231667 6.063 6.670 4.011 -0.2679 -0.8880 0.6446 +25682TIP3 OH231668 7.725 5.732 0.411 0.0921 -0.4297 -0.6783 +25682TIP3 H131669 7.646 5.771 0.374 0.0920 -0.3680 -0.6150 +25682TIP3 H231670 7.723 5.757 0.504 1.0819 1.0860 -1.0340 +25683TIP3 OH231671 3.823 5.661 19.677 0.0347 -0.4401 -0.4861 +25683TIP3 H131672 3.794 5.571 19.693 0.8155 -0.8298 -1.1867 +25683TIP3 H231673 3.798 5.678 19.586 1.1609 -0.4654 -0.8150 +25684TIP3 OH231674 1.533 10.212 2.136 0.1905 -0.4686 -0.1104 +25684TIP3 H131675 1.554 10.181 2.224 -1.4546 0.2302 0.5871 +25684TIP3 H231676 1.539 10.308 2.143 2.1483 -0.4335 -1.3780 +25685TIP3 OH231677 6.844 1.238 3.736 -0.0336 0.2168 -0.4345 +25685TIP3 H131678 6.828 1.166 3.797 -0.8407 0.5370 -0.2556 +25685TIP3 H231679 6.940 1.246 3.732 0.0340 1.0252 1.7848 +25686TIP3 OH231680 11.443 2.760 0.122 0.0399 -1.1328 -0.4253 +25686TIP3 H131681 11.441 2.852 0.094 0.1754 -0.8449 0.4878 +25686TIP3 H231682 11.427 2.711 0.041 0.5167 -0.3294 -1.0282 +25687TIP3 OH231683 10.805 7.816 21.980 -0.4936 0.0568 0.8772 +25687TIP3 H131684 10.748 7.853 22.048 0.0764 0.2831 1.2449 +25687TIP3 H231685 10.809 7.885 21.913 -0.7926 -0.0317 0.7668 +25688TIP3 OH231686 0.425 0.115 19.326 0.3707 0.4234 0.2536 +25688TIP3 H131687 0.389 0.188 19.375 0.7139 0.7785 -0.0123 +25688TIP3 H231688 0.404 0.135 19.234 -0.4234 -0.3219 0.2664 +25689TIP3 OH231689 10.281 8.959 0.716 0.1486 0.0350 -0.4433 +25689TIP3 H131690 10.210 9.009 0.757 0.9367 -0.0070 1.0379 +25689TIP3 H231691 10.298 8.887 0.778 0.9001 -0.4602 -1.2035 +25690TIP3 OH231692 4.179 5.828 0.820 -0.3628 -0.2961 0.3572 +25690TIP3 H131693 4.247 5.766 0.796 1.4832 1.6051 0.4214 +25690TIP3 H231694 4.130 5.842 0.739 0.1243 -0.7220 -0.0193 +25691TIP3 OH231695 6.879 3.098 20.633 0.0242 0.1927 -0.2753 +25691TIP3 H131696 6.826 3.089 20.712 0.8469 0.2450 0.2987 +25691TIP3 H231697 6.842 3.035 20.571 -0.7083 0.2488 0.1066 +25692TIP3 OH231698 6.554 11.515 20.071 0.0565 0.4822 0.2591 +25692TIP3 H131699 6.521 11.499 19.982 -2.2140 0.6516 0.9939 +25692TIP3 H231700 6.610 11.592 20.062 0.9318 -0.2829 -1.2226 +25693TIP3 OH231701 2.091 3.940 2.201 -0.0493 0.2948 -0.3455 +25693TIP3 H131702 2.156 3.994 2.247 -0.6908 0.1897 0.7225 +25693TIP3 H231703 2.143 3.872 2.159 0.6447 0.9401 -0.5687 +25694TIP3 OH231704 3.123 9.591 21.163 0.2966 -0.1776 0.1030 +25694TIP3 H131705 3.175 9.661 21.124 0.9854 -0.5521 0.3190 +25694TIP3 H231706 3.123 9.521 21.098 -2.2332 0.7978 -1.0445 +25695TIP3 OH231707 1.199 8.433 0.227 0.0907 0.0823 -0.6973 +25695TIP3 H131708 1.138 8.484 0.174 0.2701 1.6395 0.5214 +25695TIP3 H231709 1.150 8.354 0.250 -2.1421 1.9454 1.5058 +25696TIP3 OH231710 5.760 5.851 4.428 -0.1088 -0.5091 0.2031 +25696TIP3 H131711 5.837 5.871 4.481 1.1837 -1.3119 -1.2691 +25696TIP3 H231712 5.779 5.764 4.392 -1.4228 -0.4438 -0.7008 +25697TIP3 OH231713 2.124 7.135 21.148 0.2551 0.4257 -0.3113 +25697TIP3 H131714 2.048 7.190 21.131 0.4675 0.9615 0.4120 +25697TIP3 H231715 2.088 7.048 21.163 -0.6953 1.3288 3.8870 +25698TIP3 OH231716 6.803 7.614 0.644 -0.1477 -0.0319 -0.2917 +25698TIP3 H131717 6.894 7.607 0.615 1.3505 0.5381 3.6758 +25698TIP3 H231718 6.780 7.525 0.671 -0.5904 -0.0659 -0.7752 +25699TIP3 OH231719 5.973 1.562 1.472 -0.1613 -0.3553 -0.7300 +25699TIP3 H131720 5.904 1.517 1.521 0.1898 -1.1597 -0.9618 +25699TIP3 H231721 5.960 1.534 1.381 2.3188 -3.0506 -0.3939 +25700TIP3 OH231722 1.484 11.482 20.182 0.5488 -0.0437 0.0317 +25700TIP3 H131723 1.551 11.537 20.223 0.0903 1.8226 -1.5793 +25700TIP3 H231724 1.514 11.473 20.091 0.0280 -1.5732 -0.0155 +25701TIP3 OH231725 8.050 6.018 21.673 -0.1738 -0.6047 0.5648 +25701TIP3 H131726 8.066 5.998 21.581 -0.2452 2.1310 -0.1281 +25701TIP3 H231727 7.965 5.978 21.691 -1.2926 0.7569 -1.2902 +25702TIP3 OH231728 1.325 3.168 0.533 -0.3960 -0.3184 -0.3467 +25702TIP3 H131729 1.362 3.180 0.446 0.2444 -0.6266 -0.1245 +25702TIP3 H231730 1.346 3.078 0.556 0.6047 0.1386 0.6462 +25703TIP3 OH231731 6.726 10.184 22.344 -0.8754 0.3697 -0.4967 +25703TIP3 H131732 6.726 10.100 22.390 -1.7573 1.2717 1.2663 +25703TIP3 H231733 6.771 10.244 22.403 0.2405 1.0524 -1.9728 +25704TIP3 OH231734 11.160 11.463 1.537 0.4085 0.1374 0.3137 +25704TIP3 H131735 11.075 11.424 1.516 0.4290 0.8019 -1.1909 +25704TIP3 H231736 11.213 11.391 1.571 0.8267 -1.5941 -3.4395 +25705TIP3 OH231737 10.634 5.305 3.016 -0.4145 -0.4627 0.1954 +25705TIP3 H131738 10.623 5.330 2.924 -1.1343 0.8569 0.6101 +25705TIP3 H231739 10.728 5.302 3.029 -0.3003 0.0858 -0.4092 +25706TIP3 OH231740 9.708 10.270 4.018 0.3507 -0.1837 -0.2154 +25706TIP3 H131741 9.629 10.268 3.965 -0.2098 0.4079 0.5789 +25706TIP3 H231742 9.745 10.182 4.009 -0.1823 -0.3463 -0.8937 +25707TIP3 OH231743 7.819 2.606 21.575 0.5034 0.0728 -0.1778 +25707TIP3 H131744 7.752 2.667 21.606 1.5456 1.5078 -0.6937 +25707TIP3 H231745 7.887 2.608 21.642 1.2809 0.7418 -0.9563 +25708TIP3 OH231746 6.063 9.834 20.283 -0.4850 0.0845 0.2951 +25708TIP3 H131747 6.031 9.808 20.196 -0.0655 0.8055 -0.0921 +25708TIP3 H231748 6.006 9.907 20.308 -0.8677 -0.3872 0.8162 +25709TIP3 OH231749 9.553 10.990 0.304 -0.0448 0.3368 0.0871 +25709TIP3 H131750 9.460 10.986 0.326 -0.7620 1.5748 -2.3392 +25709TIP3 H231751 9.579 10.898 0.295 -0.8641 -0.0383 1.3175 +25710TIP3 OH231752 6.030 9.026 2.775 0.2991 -0.6026 0.2640 +25710TIP3 H131753 6.060 9.075 2.852 -1.4333 0.3842 0.3654 +25710TIP3 H231754 6.109 9.012 2.723 1.5244 -1.4130 2.2682 +25711TIP3 OH231755 10.155 3.765 2.743 -0.5552 -0.1419 -0.1639 +25711TIP3 H131756 10.083 3.802 2.693 -1.4700 -0.4387 0.8839 +25711TIP3 H231757 10.127 3.675 2.761 -0.6857 0.2294 1.6437 +25712TIP3 OH231758 3.646 0.737 20.633 -0.2050 0.4081 0.1561 +25712TIP3 H131759 3.578 0.732 20.566 1.4459 -0.0488 -1.5525 +25712TIP3 H231760 3.612 0.683 20.705 -0.5229 -2.1165 -1.7421 +25713TIP3 OH231761 0.899 3.432 0.448 -0.2516 0.0364 0.1144 +25713TIP3 H131762 0.961 3.457 0.379 0.2389 -0.0959 0.5013 +25713TIP3 H231763 0.845 3.510 0.461 1.2437 0.9170 1.2912 +25714TIP3 OH231764 8.778 11.379 1.725 0.4979 0.4224 -0.3290 +25714TIP3 H131765 8.756 11.471 1.714 -0.8098 0.4049 1.5302 +25714TIP3 H231766 8.695 11.333 1.715 0.6081 -0.2439 1.4232 +25715TIP3 OH231767 6.584 10.549 0.850 0.4127 0.1821 -0.1234 +25715TIP3 H131768 6.634 10.488 0.796 0.5642 -1.6051 1.9184 +25715TIP3 H231769 6.504 10.566 0.800 2.3475 2.0860 -2.8683 +25716TIP3 OH231770 1.699 4.115 2.208 0.0824 -0.3372 0.3426 +25716TIP3 H131771 1.604 4.119 2.218 0.0799 0.9493 0.0230 +25716TIP3 H231772 1.712 4.067 2.126 -0.3782 0.9226 -0.5053 +25717TIP3 OH231773 11.344 0.192 21.819 0.0902 -0.0657 0.3877 +25717TIP3 H131774 11.304 0.109 21.844 -1.9475 0.0565 -2.0687 +25717TIP3 H231775 11.419 0.167 21.764 0.3156 -0.2830 0.7942 +25718TIP3 OH231776 5.833 5.330 22.082 0.4640 -0.3680 0.0475 +25718TIP3 H131777 5.740 5.348 22.065 0.3475 -0.5323 0.5126 +25718TIP3 H231778 5.835 5.289 22.168 1.1122 1.0885 0.7738 +25719TIP3 OH231779 10.904 2.266 20.021 0.6994 0.2218 0.3086 +25719TIP3 H131780 10.916 2.197 20.086 -0.0979 0.5264 0.7940 +25719TIP3 H231781 10.857 2.223 19.949 1.6215 -0.1263 -0.0992 +25720TIP3 OH231782 7.679 3.120 4.279 -0.1440 -0.2164 0.5081 +25720TIP3 H131783 7.687 3.025 4.282 -1.0164 -0.3325 -0.3425 +25720TIP3 H231784 7.588 3.136 4.254 -0.4760 0.8708 2.1849 +25721TIP3 OH231785 1.902 4.596 2.878 -0.2910 0.3950 0.5946 +25721TIP3 H131786 1.954 4.519 2.854 -0.7408 0.0861 0.5950 +25721TIP3 H231787 1.929 4.616 2.967 -1.7588 -1.1435 1.4557 +25722TIP3 OH231788 0.092 1.116 20.629 -0.1605 0.1251 -0.2123 +25722TIP3 H131789 0.053 1.197 20.597 -0.3585 0.2125 0.2420 +25722TIP3 H231790 0.186 1.127 20.616 -0.3230 -0.5792 -2.4801 +25723TIP3 OH231791 -0.019 9.738 3.414 0.5146 0.3752 -0.0288 +25723TIP3 H131792 0.036 9.723 3.491 1.5248 1.1804 -0.5694 +25723TIP3 H231793 -0.002 9.661 3.358 -0.3596 -0.3003 0.6150 +25724TIP3 OH231794 10.975 3.551 20.705 0.2328 0.5934 0.2373 +25724TIP3 H131795 10.936 3.625 20.658 2.5290 0.3602 -2.3426 +25724TIP3 H231796 11.063 3.582 20.728 0.2737 -0.4397 1.5341 +25725TIP3 OH231797 5.020 9.904 21.185 -0.0590 0.1433 0.2716 +25725TIP3 H131798 4.977 9.824 21.215 -2.6592 1.0240 -0.7942 +25725TIP3 H231799 4.987 9.917 21.096 1.6008 1.5415 -0.1928 +25726TIP3 OH231800 7.324 11.288 22.189 0.6483 -0.0440 -0.2117 +25726TIP3 H131801 7.260 11.217 22.185 -1.4458 1.7524 -0.7276 +25726TIP3 H231802 7.340 11.300 22.283 -1.1588 0.5652 0.0703 +25727TIP3 OH231803 9.757 7.506 20.959 0.2116 0.5512 -0.0168 +25727TIP3 H131804 9.833 7.557 20.932 -0.8786 1.9861 -0.5024 +25727TIP3 H231805 9.730 7.544 21.042 -0.0935 0.1712 0.0598 +25728TIP3 OH231806 5.848 8.022 1.076 -0.1987 -0.4681 -0.3747 +25728TIP3 H131807 5.906 7.947 1.078 -1.7890 -1.7532 1.3227 +25728TIP3 H231808 5.900 8.092 1.038 1.5803 -2.2174 -1.3089 +25729TIP3 OH231809 0.345 9.485 22.086 0.3572 -0.0534 -0.1554 +25729TIP3 H131810 0.432 9.456 22.112 -0.5925 -1.0127 2.1462 +25729TIP3 H231811 0.306 9.409 22.043 0.8628 0.6289 -1.9573 +25730TIP3 OH231812 2.256 7.902 1.771 0.3575 0.5964 0.3998 +25730TIP3 H131813 2.275 7.906 1.865 -1.1621 -0.7848 0.8187 +25730TIP3 H231814 2.300 7.978 1.734 3.2694 -0.2658 1.8120 +25731TIP3 OH231815 0.576 6.255 2.107 0.2710 0.1541 -0.7765 +25731TIP3 H131816 0.537 6.180 2.153 0.0576 0.1065 -1.0330 +25731TIP3 H231817 0.622 6.303 2.176 1.2714 -0.7560 -0.7855 +25732TIP3 OH231818 1.810 10.841 21.879 0.4104 0.0769 0.6155 +25732TIP3 H131819 1.769 10.809 21.960 0.2786 0.0831 0.5505 +25732TIP3 H231820 1.771 10.789 21.810 -0.8407 1.2929 0.3549 +25733TIP3 OH231821 0.847 8.783 3.320 0.3698 0.1883 0.0952 +25733TIP3 H131822 0.832 8.792 3.414 0.1016 0.0712 0.0647 +25733TIP3 H231823 0.805 8.860 3.281 0.1827 0.0601 0.0423 +25734TIP3 OH231824 8.180 3.867 3.679 0.4589 0.1616 -0.0044 +25734TIP3 H131825 8.090 3.896 3.660 0.0473 -0.2278 1.2546 +25734TIP3 H231826 8.215 3.935 3.737 0.4303 -0.4678 0.7637 +25735TIP3 OH231827 3.647 9.482 2.478 0.1785 -0.1482 0.1696 +25735TIP3 H131828 3.707 9.499 2.406 0.6589 0.8005 0.7748 +25735TIP3 H231829 3.613 9.568 2.502 2.1079 0.0007 2.8448 +25736TIP3 OH231830 5.098 1.094 0.525 0.4131 0.4484 -0.1060 +25736TIP3 H131831 5.051 1.174 0.551 -0.3434 -0.2639 0.8015 +25736TIP3 H231832 5.106 1.044 0.606 0.9042 -0.3926 -0.6624 +25737TIP3 OH231833 10.311 10.813 21.644 -0.1301 0.3575 -0.3448 +25737TIP3 H131834 10.281 10.770 21.724 -1.1166 0.7104 -0.5135 +25737TIP3 H231835 10.236 10.864 21.615 -0.0805 -0.4730 -1.9956 +25738TIP3 OH231836 11.426 11.565 20.544 -0.2625 0.0578 -0.4026 +25738TIP3 H131837 11.494 11.517 20.592 -0.6932 0.5443 0.7262 +25738TIP3 H231838 11.472 11.605 20.471 0.5538 -0.1346 -0.0054 +25739TIP3 OH231839 8.460 11.150 3.854 0.2009 0.0587 -0.2835 +25739TIP3 H131840 8.494 11.202 3.927 -0.1344 -1.8803 1.3234 +25739TIP3 H231841 8.511 11.069 3.856 -2.7821 -1.9486 0.7301 +25740TIP3 OH231842 9.776 1.977 3.429 0.1802 -0.4932 -0.5405 +25740TIP3 H131843 9.735 1.949 3.511 0.7589 -2.0033 -0.7263 +25740TIP3 H231844 9.859 2.017 3.457 -0.6240 1.0911 -0.2776 +25741TIP3 OH231845 7.558 7.156 3.774 0.4649 -0.4959 -0.0907 +25741TIP3 H131846 7.542 7.087 3.710 2.8408 -0.7658 -0.4814 +25741TIP3 H231847 7.641 7.195 3.747 -0.8062 2.6092 0.0875 +25742TIP3 OH231848 8.504 0.367 0.200 0.3572 0.1333 0.0558 +25742TIP3 H131849 8.461 0.436 0.148 -0.6477 -0.6884 -0.2482 +25742TIP3 H231850 8.458 0.287 0.175 2.1887 -0.8288 -0.3721 +25743TIP3 OH231851 6.267 6.326 0.862 0.6890 0.5597 -0.6906 +25743TIP3 H131852 6.281 6.306 0.769 0.9487 -0.9881 -0.3398 +25743TIP3 H231853 6.352 6.310 0.903 0.1087 -0.6508 0.1027 +25744TIP3 OH231854 9.611 1.308 20.097 -0.1307 0.4168 0.0681 +25744TIP3 H131855 9.687 1.327 20.043 -0.4979 -0.0677 -0.6385 +25744TIP3 H231856 9.544 1.279 20.035 -0.5800 -0.1054 0.7729 +25745TIP3 OH231857 2.675 5.817 1.260 0.0609 -0.0061 0.1508 +25745TIP3 H131858 2.620 5.766 1.202 1.0097 0.3998 -1.1545 +25745TIP3 H231859 2.615 5.878 1.303 -0.9209 -1.5305 0.9987 +25746TIP3 OH231860 1.172 4.355 0.966 0.2649 -0.2861 0.3088 +25746TIP3 H131861 1.140 4.290 0.904 -1.1658 -0.2035 0.9360 +25746TIP3 H231862 1.153 4.319 1.052 -0.1729 0.7742 0.6745 +25747TIP3 OH231863 0.393 9.731 18.814 -0.4336 -0.3354 -0.0741 +25747TIP3 H131864 0.451 9.689 18.751 0.1333 0.3964 -0.0689 +25747TIP3 H231865 0.314 9.752 18.765 0.0248 0.2800 -0.5668 +25748TIP3 OH231866 2.922 10.231 3.236 -0.2619 0.0308 -0.2589 +25748TIP3 H131867 2.952 10.267 3.319 -0.6802 0.7180 -0.4058 +25748TIP3 H231868 2.828 10.244 3.235 -0.6771 -2.4361 0.3450 +25749TIP3 OH231869 4.612 11.105 1.922 -0.1620 -0.0099 -0.1601 +25749TIP3 H131870 4.697 11.150 1.916 0.1005 -0.2233 1.5942 +25749TIP3 H231871 4.566 11.149 1.992 -1.3157 -0.2560 -0.7411 +25750TIP3 OH231872 9.904 0.568 3.981 -0.1363 -0.1681 -0.2242 +25750TIP3 H131873 9.991 0.550 4.016 0.2637 -2.4419 -2.1158 +25750TIP3 H231874 9.919 0.632 3.911 -0.2260 0.5474 0.3969 +25751TIP3 OH231875 5.286 4.169 0.520 0.2178 -0.0956 -0.3039 +25751TIP3 H131876 5.356 4.132 0.466 0.1025 0.1079 -0.5970 +25751TIP3 H231877 5.221 4.200 0.457 1.4006 2.8700 -0.2577 +25752TIP3 OH231878 2.368 3.518 19.911 -0.3532 0.4192 0.1826 +25752TIP3 H131879 2.314 3.593 19.935 -1.9600 -1.7808 4.3633 +25752TIP3 H231880 2.304 3.451 19.884 0.8282 -0.3569 -0.7911 +25753TIP3 OH231881 5.019 10.982 19.685 0.2131 -0.1431 -0.0153 +25753TIP3 H131882 4.947 11.035 19.720 0.5732 -1.3786 2.8422 +25753TIP3 H231883 5.088 11.046 19.665 -1.2476 0.9636 -1.9632 +25754TIP3 OH231884 9.375 4.581 21.148 0.4113 0.3344 0.1168 +25754TIP3 H131885 9.303 4.637 21.177 0.5306 1.0302 -0.8504 +25754TIP3 H231886 9.352 4.557 21.058 0.3785 -1.1849 0.5058 +25755TIP3 OH231887 10.857 0.692 2.025 0.1230 0.3525 0.6884 +25755TIP3 H131888 10.772 0.717 1.988 -0.0460 1.5111 1.7831 +25755TIP3 H231889 10.868 0.751 2.100 2.3594 0.9696 -0.0498 +25756TIP3 OH231890 11.178 10.627 1.010 0.2978 -0.0864 -0.2876 +25756TIP3 H131891 11.244 10.669 1.065 1.1725 -0.9568 -0.6469 +25756TIP3 H231892 11.228 10.572 0.950 -0.6847 0.3051 -1.4994 +25757TIP3 OH231893 0.695 2.349 20.981 0.3258 -0.3660 0.4864 +25757TIP3 H131894 0.672 2.269 21.029 0.6748 0.3409 1.8752 +25757TIP3 H231895 0.632 2.414 21.010 -0.2064 -0.2162 -0.9380 +25758TIP3 OH231896 3.478 10.893 2.579 -0.5936 0.8107 0.1288 +25758TIP3 H131897 3.386 10.892 2.605 -0.2013 1.1499 1.5938 +25758TIP3 H231898 3.480 10.838 2.500 -2.2725 1.9926 -0.8170 +25759TIP3 OH231899 8.813 2.957 0.325 -0.0535 -0.4466 -0.0792 +25759TIP3 H131900 8.798 2.962 0.419 0.5523 1.3342 -0.0506 +25759TIP3 H231901 8.725 2.959 0.287 -0.2826 -0.7984 0.4138 +25760TIP3 OH231902 8.727 4.885 19.714 -0.6284 -0.2994 -0.0106 +25760TIP3 H131903 8.703 4.978 19.710 2.0509 0.4859 0.1850 +25760TIP3 H231904 8.820 4.883 19.690 -1.0215 -3.1641 -1.7129 +25761TIP3 OH231905 2.408 4.396 21.884 -0.0299 0.0791 -0.1854 +25761TIP3 H131906 2.440 4.328 21.826 0.4998 0.2242 -0.0675 +25761TIP3 H231907 2.361 4.457 21.827 1.5304 0.8761 -0.6764 +25762TIP3 OH231908 0.002 11.179 2.121 -0.1501 0.4983 -0.1781 +25762TIP3 H131909 0.087 11.166 2.080 0.0323 -1.4899 0.7220 +25762TIP3 H231910 -0.044 11.095 2.110 -1.5366 1.1463 0.3668 +25763TIP3 OH231911 10.177 6.169 20.266 0.2412 -0.2982 -0.2088 +25763TIP3 H131912 10.180 6.265 20.271 0.8235 -0.2113 -1.6421 +25763TIP3 H231913 10.146 6.141 20.352 0.4098 1.1563 0.3488 +25764TIP3 OH231914 9.299 4.090 3.421 0.2515 -0.0297 0.4838 +25764TIP3 H131915 9.333 4.166 3.373 -0.1726 1.8282 2.8614 +25764TIP3 H231916 9.328 4.106 3.512 -0.8170 -2.1711 1.2571 +25765TIP3 OH231917 8.614 2.785 2.947 0.2941 -0.4903 0.0842 +25765TIP3 H131918 8.546 2.809 2.885 -0.7066 -0.2926 1.2108 +25765TIP3 H231919 8.619 2.690 2.943 -0.9347 -0.6020 0.8671 +25766TIP3 OH231920 4.530 1.312 2.111 0.4559 0.9983 -0.1912 +25766TIP3 H131921 4.492 1.251 2.175 1.0067 1.3494 0.4845 +25766TIP3 H231922 4.608 1.345 2.154 1.6061 0.2081 -1.5973 +25767TIP3 OH231923 2.488 10.038 1.914 -0.1624 -0.4383 0.0633 +25767TIP3 H131924 2.516 10.083 1.993 0.0688 -1.2504 0.4621 +25767TIP3 H231925 2.393 10.035 1.920 -0.2484 0.8971 -0.4856 +25768TIP3 OH231926 10.701 4.317 4.007 -0.6491 0.0769 0.2614 +25768TIP3 H131927 10.689 4.268 3.925 0.0006 -0.0263 0.2161 +25768TIP3 H231928 10.659 4.402 3.991 0.8644 0.6801 -0.7970 +25769TIP3 OH231929 11.251 7.451 3.147 0.2620 0.1112 0.1119 +25769TIP3 H131930 11.324 7.407 3.190 -0.4051 -0.0148 1.1342 +25769TIP3 H231931 11.248 7.410 3.060 0.7153 -0.6606 0.4392 +25770TIP3 OH231932 8.434 5.429 1.832 -0.0225 -0.3877 0.2599 +25770TIP3 H131933 8.360 5.471 1.877 -0.2658 1.6544 -1.8052 +25770TIP3 H231934 8.393 5.374 1.765 0.2255 0.8486 -0.9760 +25771TIP3 OH231935 1.544 0.959 3.041 -0.2851 0.5063 0.1790 +25771TIP3 H131936 1.516 0.912 3.119 0.9689 0.4710 0.6271 +25771TIP3 H231937 1.515 1.049 3.057 0.1458 0.5439 0.7866 +25772TIP3 OH231938 8.680 4.788 2.575 0.0154 0.3130 -0.2464 +25772TIP3 H131939 8.762 4.760 2.617 -0.4283 -0.2272 0.2902 +25772TIP3 H231940 8.691 4.882 2.562 0.0339 0.5885 1.4510 +25773TIP3 OH231941 5.843 6.116 21.231 -0.1105 0.0116 0.4481 +25773TIP3 H131942 5.764 6.153 21.191 0.1523 -0.9278 -1.0094 +25773TIP3 H231943 5.830 6.129 21.325 -1.5915 0.6559 0.1913 +25774TIP3 OH231944 9.655 1.474 19.760 -0.0049 -0.2467 0.0475 +25774TIP3 H131945 9.743 1.511 19.751 0.6033 -1.9319 -1.7361 +25774TIP3 H231946 9.597 1.538 19.719 0.8695 -0.6925 -1.9717 +25775TIP3 OH231947 1.971 3.293 21.295 0.0312 0.0536 0.1994 +25775TIP3 H131948 1.903 3.257 21.238 -1.9100 -0.4615 2.6655 +25775TIP3 H231949 1.923 3.343 21.361 2.2252 1.3721 0.9050 +25776TIP3 OH231950 5.425 8.393 20.809 -0.2612 -0.4448 -0.4440 +25776TIP3 H131951 5.333 8.368 20.799 0.2235 -2.3652 -0.5429 +25776TIP3 H231952 5.460 8.390 20.720 -0.2203 0.9577 -0.5052 +25777TIP3 OH231953 4.598 10.394 2.274 -0.0276 0.1818 -0.2723 +25777TIP3 H131954 4.587 10.318 2.216 -0.8571 1.9759 -2.6429 +25777TIP3 H231955 4.692 10.407 2.279 0.0535 0.3330 -1.7770 +25778TIP3 OH231956 11.415 9.242 2.208 0.3166 -0.3672 -0.0818 +25778TIP3 H131957 11.503 9.274 2.226 -0.9019 1.5292 3.5495 +25778TIP3 H231958 11.407 9.245 2.112 3.6608 0.7226 -0.4402 +25779TIP3 OH231959 7.828 8.886 20.598 -0.6083 -0.3874 -0.2965 +25779TIP3 H131960 7.734 8.881 20.580 -0.8716 -0.0707 0.9060 +25779TIP3 H231961 7.842 8.828 20.672 -0.1847 0.9517 0.7092 +25780TIP3 OH231962 5.484 10.141 1.736 0.3511 -0.1158 -0.1340 +25780TIP3 H131963 5.547 10.199 1.692 -0.3649 1.7971 1.2119 +25780TIP3 H231964 5.459 10.189 1.816 -1.6958 -1.4614 0.1117 +25781TIP3 OH231965 10.634 5.519 2.715 -0.2551 -0.7608 -0.1326 +25781TIP3 H131966 10.654 5.604 2.675 1.4745 -1.9246 -1.9547 +25781TIP3 H231967 10.560 5.537 2.773 -0.3197 1.8673 -0.8732 +25782TIP3 OH231968 7.058 6.771 21.008 0.0072 0.6779 0.4635 +25782TIP3 H131969 7.124 6.776 21.078 -0.2024 0.9149 0.6469 +25782TIP3 H231970 6.990 6.713 21.043 -0.4630 1.4042 0.7629 +25783TIP3 OH231971 10.639 10.616 0.234 -0.2806 0.2486 0.4488 +25783TIP3 H131972 10.682 10.636 0.150 0.6302 -0.0091 0.8350 +25783TIP3 H231973 10.639 10.520 0.238 -2.1380 0.1878 -0.1520 +25784TIP3 OH231974 9.169 2.375 0.763 0.1664 0.0080 -0.4021 +25784TIP3 H131975 9.151 2.287 0.796 0.5697 0.4493 1.0506 +25784TIP3 H231976 9.264 2.375 0.747 0.1806 0.1961 -0.3252 +25785TIP3 OH231977 4.645 8.231 2.467 -0.3951 -0.2042 -0.0745 +25785TIP3 H131978 4.585 8.157 2.451 -0.9705 0.6090 -2.0747 +25785TIP3 H231979 4.639 8.283 2.387 0.1040 1.9523 1.2239 +25786TIP3 OH231980 9.411 1.276 2.733 -0.1252 -0.7546 0.1788 +25786TIP3 H131981 9.503 1.297 2.717 0.2370 -0.5459 2.2183 +25786TIP3 H231982 9.395 1.308 2.822 -1.6854 -2.3349 0.5110 +25787TIP3 OH231983 8.410 1.106 1.573 -0.2997 -0.4789 0.1513 +25787TIP3 H131984 8.406 1.104 1.477 -0.8487 1.5635 0.0707 +25787TIP3 H231985 8.503 1.104 1.593 -0.1990 -2.6525 -0.3052 +25788TIP3 OH231986 4.459 7.838 20.528 -0.0742 -0.2366 0.4132 +25788TIP3 H131987 4.486 7.895 20.600 1.6412 0.8860 -1.0475 +25788TIP3 H231988 4.484 7.750 20.556 0.5172 0.1787 1.2160 +25789TIP3 OH231989 5.076 6.365 2.736 0.0370 -0.1766 -0.2178 +25789TIP3 H131990 5.142 6.397 2.798 -0.2147 0.1420 -0.1139 +25789TIP3 H231991 5.051 6.279 2.771 0.3506 -0.2729 -0.2247 +25790TIP3 OH231992 2.486 0.532 1.485 -0.3085 -0.3026 0.2363 +25790TIP3 H131993 2.396 0.511 1.462 0.0809 -1.2549 -0.4741 +25790TIP3 H231994 2.531 0.447 1.490 0.0593 -0.0480 2.8095 +25791TIP3 OH231995 5.718 9.027 0.663 -0.0035 -0.3538 0.1884 +25791TIP3 H131996 5.790 8.966 0.678 -1.1528 -1.9157 -0.2972 +25791TIP3 H231997 5.642 8.983 0.702 -1.3590 -0.4490 -2.3805 +25792TIP3 OH231998 4.642 8.714 19.040 0.5005 -0.5937 0.4412 +25792TIP3 H131999 4.609 8.751 19.122 -0.4736 -1.2446 0.3554 +25792TIP3 H232000 4.663 8.623 19.062 -1.7662 -1.4212 -0.4864 +25793TIP3 OH232001 9.174 8.714 21.006 0.2552 -0.3655 0.5776 +25793TIP3 H132002 9.267 8.724 21.024 0.3543 -0.2476 0.0059 +25793TIP3 H232003 9.136 8.687 21.090 0.6992 0.2286 0.9697 +25794TIP3 OH232004 7.289 3.410 2.790 0.2309 -0.0224 0.1974 +25794TIP3 H132005 7.290 3.506 2.790 1.4556 -0.0069 -1.0387 +25794TIP3 H232006 7.229 3.387 2.861 1.7798 1.6310 2.1857 +25795TIP3 OH232007 7.908 3.620 19.917 -0.0656 -0.5561 0.3238 +25795TIP3 H132008 7.998 3.631 19.949 -0.2049 0.3573 0.4143 +25795TIP3 H232009 7.866 3.563 19.981 0.3196 -0.6204 0.5184 +25796TIP3 OH232010 3.982 1.554 2.929 -0.2494 0.6140 0.0909 +25796TIP3 H132011 3.929 1.486 2.971 -0.9655 0.4605 -1.0338 +25796TIP3 H232012 3.934 1.577 2.850 -0.4347 2.9854 0.8157 +25797TIP3 OH232013 4.661 5.531 22.200 0.0082 0.5820 -0.3024 +25797TIP3 H132014 4.743 5.578 22.184 -0.1845 0.1520 -2.9638 +25797TIP3 H232015 4.688 5.452 22.247 1.3149 -0.0367 -1.9918 +25798TIP3 OH232016 7.938 10.597 1.780 -0.2472 -0.3782 -0.3190 +25798TIP3 H132017 8.012 10.654 1.761 0.0373 -0.8709 -0.7007 +25798TIP3 H232018 7.965 10.549 1.858 -0.3245 -0.2859 -0.2341 +25799TIP3 OH232019 10.370 1.455 20.188 0.3355 0.0487 0.2612 +25799TIP3 H132020 10.306 1.522 20.211 -0.4382 -1.0959 1.6068 +25799TIP3 H232021 10.335 1.414 20.109 1.8973 2.5566 -1.9135 +25800TIP3 OH232022 5.872 0.790 1.207 -0.2011 -0.0844 -0.5384 +25800TIP3 H132023 5.946 0.771 1.264 -1.5201 -1.9594 0.6416 +25800TIP3 H232024 5.818 0.711 1.210 -1.8050 0.8776 -2.0823 +25801TIP3 OH232025 6.338 3.897 2.970 0.1908 -0.2461 0.2858 +25801TIP3 H132026 6.269 3.893 3.036 -0.7577 0.4190 -0.6343 +25801TIP3 H232027 6.405 3.836 3.002 -1.6834 -2.4802 0.2281 +25802TIP3 OH232028 11.491 8.345 19.194 -0.2304 0.5468 -0.1210 +25802TIP3 H132029 11.486 8.419 19.254 0.3072 0.9679 -0.5931 +25802TIP3 H232030 11.485 8.383 19.107 0.2307 0.0622 -0.3740 +25803TIP3 OH232031 7.630 10.224 3.170 -0.1938 0.0139 0.2106 +25803TIP3 H132032 7.650 10.263 3.085 -0.8337 -0.3387 -0.1042 +25803TIP3 H232033 7.605 10.298 3.225 0.3070 0.2517 0.1279 +25804TIP3 OH232034 1.431 11.241 21.564 -0.5732 0.4841 -0.1974 +25804TIP3 H132035 1.485 11.297 21.508 0.4944 -1.1405 -0.8587 +25804TIP3 H232036 1.376 11.192 21.502 -2.4387 1.6863 0.4319 +25805TIP3 OH232037 2.443 10.964 20.111 -0.3286 0.0807 -0.2490 +25805TIP3 H132038 2.416 10.935 20.024 1.6948 -0.9041 -0.6007 +25805TIP3 H232039 2.382 10.921 20.171 -2.1138 1.2349 -1.1473 +25806TIP3 OH232040 1.690 9.536 20.593 0.1879 0.1737 0.4363 +25806TIP3 H132041 1.704 9.535 20.498 1.8265 1.8138 0.5878 +25806TIP3 H232042 1.768 9.494 20.629 -0.2553 -0.1110 1.0721 +25807TIP3 OH232043 9.898 1.432 4.015 -0.4713 -0.6970 0.1840 +25807TIP3 H132044 9.858 1.494 4.076 0.2769 -0.8360 0.8439 +25807TIP3 H232045 9.966 1.389 4.067 -0.1850 -1.2148 -0.6042 +25808TIP3 OH232046 1.218 11.328 0.442 0.0075 0.4038 -0.1301 +25808TIP3 H132047 1.140 11.374 0.413 -0.1443 1.6602 2.0066 +25808TIP3 H232048 1.253 11.383 0.513 2.4154 -0.4921 -0.5264 +25809TIP3 OH232049 0.418 4.431 0.282 0.4518 0.2671 -0.0225 +25809TIP3 H132050 0.444 4.400 0.369 -1.5284 -1.9457 -0.1073 +25809TIP3 H232051 0.462 4.515 0.272 2.0033 -0.1488 2.4557 +25810TIP3 OH232052 10.869 11.389 0.960 0.9293 0.2524 -0.1444 +25810TIP3 H132053 10.842 11.440 0.884 1.4852 -0.1523 -0.6225 +25810TIP3 H232054 10.830 11.302 0.945 0.6129 0.3157 0.2902 +25811TIP3 OH232055 10.995 10.960 2.157 0.0706 0.2274 -0.5833 +25811TIP3 H132056 11.023 11.008 2.079 0.8357 -1.3485 -1.3157 +25811TIP3 H232057 11.074 10.950 2.209 0.1490 -1.0770 -0.9215 +25812TIP3 OH232058 2.427 9.799 20.375 0.2352 0.1145 -0.4560 +25812TIP3 H132059 2.469 9.763 20.452 0.9177 0.4362 -0.6668 +25812TIP3 H232060 2.499 9.831 20.321 -0.2962 1.0520 -0.6432 +25813TIP3 OH232061 5.087 3.635 4.376 -0.2325 0.1977 -0.1012 +25813TIP3 H132062 5.004 3.592 4.396 -0.5017 0.6331 -0.2614 +25813TIP3 H232063 5.078 3.722 4.415 0.3923 0.0332 0.4126 +25814TIP3 OH232064 7.276 8.201 3.717 -0.1608 -0.1116 -0.6007 +25814TIP3 H132065 7.300 8.111 3.694 -1.3802 -1.2259 2.1226 +25814TIP3 H232066 7.217 8.192 3.792 2.5420 3.0577 2.2447 +25815TIP3 OH232067 5.252 7.986 3.063 0.2737 0.2301 -0.4977 +25815TIP3 H132068 5.159 7.978 3.045 0.1170 0.4663 0.1958 +25815TIP3 H232069 5.276 8.074 3.034 -0.1050 0.8341 0.9166 +25816TIP3 OH232070 0.161 6.599 20.087 0.2852 -0.9908 0.1960 +25816TIP3 H132071 0.207 6.527 20.130 0.9769 -0.2097 0.8051 +25816TIP3 H232072 0.212 6.618 20.009 1.6600 0.5520 1.3952 +25817TIP3 OH232073 10.232 6.084 19.654 0.6195 0.6642 0.0858 +25817TIP3 H132074 10.202 6.147 19.590 1.4932 2.3637 1.2743 +25817TIP3 H232075 10.163 6.017 19.657 0.0102 1.1752 -1.7014 +25818TIP3 OH232076 6.076 7.887 0.800 -0.3170 0.4966 -0.1007 +25818TIP3 H132077 6.142 7.840 0.851 -0.9887 0.6491 0.9519 +25818TIP3 H232078 6.127 7.947 0.745 0.4571 -0.0449 0.0101 +25819TIP3 OH232079 8.791 8.836 21.773 -0.2963 0.4465 -0.3104 +25819TIP3 H132080 8.744 8.753 21.762 -0.0111 0.1714 0.4329 +25819TIP3 H232081 8.732 8.890 21.825 0.3097 -0.0127 0.8972 +25820TIP3 OH232082 8.631 4.762 20.714 0.0021 0.5285 0.0764 +25820TIP3 H132083 8.609 4.837 20.660 -0.5091 -1.1108 -2.1246 +25820TIP3 H232084 8.705 4.792 20.768 -1.5500 3.2245 0.8871 +25821TIP3 OH232085 4.502 7.886 21.434 -0.1472 0.7053 0.0062 +25821TIP3 H132086 4.495 7.801 21.391 -1.4459 -0.3119 2.0353 +25821TIP3 H232087 4.492 7.950 21.364 -2.2330 -0.8482 -1.2246 +25822TIP3 OH232088 3.930 2.418 0.899 0.2705 -0.4272 -0.1131 +25822TIP3 H132089 3.907 2.499 0.945 1.2722 0.6009 -1.3163 +25822TIP3 H232090 3.846 2.383 0.869 -0.1030 1.0598 -0.9523 +25823TIP3 OH232091 6.813 5.113 21.984 -0.3222 -0.0365 0.0885 +25823TIP3 H132092 6.898 5.109 22.027 -0.1986 1.1020 -0.0116 +25823TIP3 H232093 6.828 5.080 21.896 0.5133 2.0322 -0.6131 +25824TIP3 OH232094 9.300 1.695 3.000 0.5643 -0.1482 0.1470 +25824TIP3 H132095 9.336 1.783 2.985 0.1262 0.0275 0.1000 +25824TIP3 H232096 9.216 1.696 2.954 1.7146 -1.4814 -2.1115 +25825TIP3 OH232097 3.387 7.787 22.202 0.3991 -0.2161 0.3781 +25825TIP3 H132098 3.303 7.742 22.201 1.1265 -1.6369 1.2023 +25825TIP3 H232099 3.364 7.880 22.193 -1.2341 -0.5889 0.4138 +25826TIP3 OH232100 10.505 10.075 2.851 0.3372 -0.0071 -0.1996 +25826TIP3 H132101 10.524 10.149 2.794 3.2293 -0.5438 -0.0954 +25826TIP3 H232102 10.457 10.113 2.925 -0.9385 1.1747 -1.5763 +25827TIP3 OH232103 6.788 0.758 19.385 0.3507 0.6002 0.2913 +25827TIP3 H132104 6.815 0.807 19.463 -0.6883 2.7105 -0.5804 +25827TIP3 H232105 6.695 0.741 19.399 0.2564 0.6186 -0.2982 +25828TIP3 OH232106 11.247 1.599 3.275 0.3891 -0.0319 0.5036 +25828TIP3 H132107 11.180 1.667 3.286 -1.1742 -1.6230 1.4130 +25828TIP3 H232108 11.254 1.558 3.362 0.9095 -1.3588 -0.1354 +25829TIP3 OH232109 11.164 3.877 0.048 0.2700 0.6429 -0.0623 +25829TIP3 H132110 11.076 3.842 0.036 0.3378 0.2696 0.5152 +25829TIP3 H232111 11.157 3.933 0.125 1.0391 -1.1561 1.3689 +25830TIP3 OH232112 8.375 1.239 20.653 -0.4045 -0.0361 0.4997 +25830TIP3 H132113 8.391 1.281 20.569 1.8714 -2.2995 -0.3360 +25830TIP3 H232114 8.402 1.304 20.718 -1.7390 1.5672 -0.4610 +25831TIP3 OH232115 2.241 6.043 21.728 -0.8147 -0.5172 0.0296 +25831TIP3 H132116 2.195 5.992 21.795 -1.2392 -0.4072 -0.1805 +25831TIP3 H232117 2.250 5.984 21.654 -2.9415 0.2530 -0.9174 +25832TIP3 OH232118 5.434 4.717 2.768 0.2137 -0.3654 0.0674 +25832TIP3 H132119 5.516 4.763 2.786 0.0607 -0.0162 -0.1094 +25832TIP3 H232120 5.366 4.783 2.784 -0.0089 -0.5370 -0.1696 +25833TIP3 OH232121 9.288 9.797 0.136 -0.2979 0.0589 0.0482 +25833TIP3 H132122 9.294 9.871 0.075 0.0668 0.5045 0.6050 +25833TIP3 H232123 9.371 9.752 0.128 -0.3616 -0.0521 0.0071 +25834TIP3 OH232124 8.448 4.180 1.859 -0.0979 -0.2372 -0.1478 +25834TIP3 H132125 8.441 4.085 1.853 1.2384 -0.2898 -1.1316 +25834TIP3 H232126 8.446 4.198 1.953 0.0519 -1.2688 0.0682 +25835TIP3 OH232127 3.355 0.786 1.952 -0.7712 0.3300 0.1208 +25835TIP3 H132128 3.310 0.813 2.032 -0.1354 0.3460 0.4740 +25835TIP3 H232129 3.374 0.868 1.907 -1.9219 0.2779 -0.4882 +25836TIP3 OH232130 7.354 5.649 22.102 -0.2567 0.1563 0.3243 +25836TIP3 H132131 7.287 5.691 22.155 -0.5520 -0.7750 0.7036 +25836TIP3 H232132 7.369 5.711 22.030 -1.1396 0.6161 0.5182 +25837TIP3 OH232133 9.885 0.885 21.286 0.5781 -0.2451 0.2500 +25837TIP3 H132134 9.964 0.846 21.248 0.3550 -0.7708 0.3179 +25837TIP3 H232135 9.875 0.968 21.240 -0.7237 -1.6534 -2.2281 +25838TIP3 OH232136 2.813 8.952 20.139 0.3101 0.2048 0.0497 +25838TIP3 H132137 2.852 8.986 20.058 1.1109 -0.3900 0.1647 +25838TIP3 H232138 2.880 8.893 20.174 0.0389 0.5746 1.2266 +25839TIP3 OH232139 11.490 3.541 1.851 0.2974 -0.4547 0.7481 +25839TIP3 H132140 11.419 3.510 1.908 0.5415 -1.1951 0.6580 +25839TIP3 H232141 11.445 3.589 1.781 -0.0036 0.4882 1.5565 +25840TIP3 OH232142 6.600 1.193 3.016 0.1177 0.1076 0.2782 +25840TIP3 H132143 6.609 1.247 2.938 -0.5280 0.5234 0.4871 +25840TIP3 H232144 6.689 1.190 3.053 0.3065 0.3958 -0.1413 +25841TIP3 OH232145 5.713 1.861 19.564 -0.6227 -0.4991 -0.4643 +25841TIP3 H132146 5.774 1.904 19.504 -0.1212 -0.7785 -0.1545 +25841TIP3 H232147 5.768 1.809 19.623 -1.0350 0.3996 0.7672 +25842TIP3 OH232148 5.091 4.340 3.022 0.0924 -0.1264 -0.4407 +25842TIP3 H132149 5.101 4.333 2.928 1.8098 -0.9750 -0.2310 +25842TIP3 H232150 5.055 4.256 3.050 -0.8790 0.2924 -0.3537 +25843TIP3 OH232151 8.814 10.568 19.831 -0.1987 0.1621 -0.7618 +25843TIP3 H132152 8.909 10.579 19.829 -0.2740 0.6152 -2.2444 +25843TIP3 H232153 8.787 10.612 19.912 0.8896 -0.4595 -0.0242 +25844TIP3 OH232154 6.906 0.683 1.685 0.3060 -0.2367 0.2742 +25844TIP3 H132155 6.859 0.762 1.658 0.2230 0.1698 1.5468 +25844TIP3 H232156 6.964 0.664 1.611 0.1233 0.8516 -0.1709 +25845TIP3 OH232157 9.185 8.948 1.890 -0.2904 -0.3339 0.6376 +25845TIP3 H132158 9.197 8.884 1.960 -0.8586 -0.4203 0.6611 +25845TIP3 H232159 9.128 9.015 1.929 -0.4512 -0.2842 0.3140 +25846TIP3 OH232160 6.158 2.564 0.783 0.2744 0.3434 0.3441 +25846TIP3 H132161 6.175 2.618 0.860 -0.9001 -1.1166 1.6904 +25846TIP3 H232162 6.101 2.618 0.729 -2.3818 -0.0885 2.4982 +25847TIP3 OH232163 3.644 3.694 20.774 0.1267 -0.3749 -0.5549 +25847TIP3 H132164 3.715 3.718 20.714 0.6660 1.4184 0.7233 +25847TIP3 H232165 3.576 3.759 20.758 0.1576 -0.0530 0.5590 +25848TIP3 OH232166 0.070 2.050 20.809 -0.2416 0.1105 -0.1520 +25848TIP3 H132167 0.045 2.097 20.889 0.3736 1.5333 -0.7659 +25848TIP3 H232168 0.032 1.963 20.820 2.0279 -0.6509 2.8832 +25849TIP3 OH232169 3.289 2.016 2.415 0.6832 -0.7894 -0.8541 +25849TIP3 H132170 3.260 2.095 2.461 -0.4894 0.5257 -3.6031 +25849TIP3 H232171 3.314 1.956 2.484 -1.1470 0.9406 1.4900 +25850TIP3 OH232172 10.820 8.835 19.052 0.2185 0.0205 0.0791 +25850TIP3 H132173 10.773 8.769 19.001 0.4646 -0.8723 0.9549 +25850TIP3 H232174 10.883 8.784 19.103 1.7996 1.1436 -0.7058 +25851TIP3 OH232175 -0.009 8.463 19.647 -0.4806 -0.2592 0.2507 +25851TIP3 H132176 0.081 8.494 19.641 -0.8517 0.9026 0.4296 +25851TIP3 H232177 -0.003 8.367 19.639 0.5930 -0.0794 -1.4988 +25852TIP3 OH232178 1.481 2.081 20.767 0.1006 0.5027 0.3434 +25852TIP3 H132179 1.513 2.149 20.826 -0.6541 0.4759 0.7922 +25852TIP3 H232180 1.494 2.118 20.679 -1.3837 1.7398 0.6040 +25853TIP3 OH232181 7.049 3.608 2.481 0.3009 0.1960 -0.1167 +25853TIP3 H132182 7.060 3.600 2.576 2.1032 -0.6461 -0.3554 +25853TIP3 H232183 6.979 3.546 2.459 1.3223 -1.1846 0.4200 +25854TIP3 OH232184 7.200 2.994 20.508 0.4464 -0.1885 0.3466 +25854TIP3 H132185 7.114 2.959 20.486 0.1205 0.2979 0.8339 +25854TIP3 H232186 7.261 2.922 20.489 -0.0992 -0.6421 0.3009 +25855TIP3 OH232187 5.159 7.898 19.754 -0.6007 -0.4335 0.2631 +25855TIP3 H132188 5.215 7.972 19.779 1.3385 -1.9283 0.6063 +25855TIP3 H232189 5.127 7.921 19.667 -0.3044 0.9429 0.4908 +25856TIP3 OH232190 6.306 1.661 2.450 0.0864 0.1024 -0.1635 +25856TIP3 H132191 6.226 1.612 2.464 -0.1803 -0.2313 -2.4627 +25856TIP3 H232192 6.292 1.744 2.496 -1.6836 0.1462 -0.7271 +25857TIP3 OH232193 8.591 6.443 22.456 -0.3712 0.3171 -0.3129 +25857TIP3 H132194 8.523 6.502 22.488 -0.0404 -0.1092 1.2712 +25857TIP3 H232195 8.668 6.465 22.508 -0.1064 -1.1469 -0.0366 +25858TIP3 OH232196 10.673 11.024 1.350 -0.2316 -0.2082 -0.1090 +25858TIP3 H132197 10.633 11.097 1.303 -0.3676 2.2128 3.4288 +25858TIP3 H232198 10.601 10.982 1.396 0.2562 -0.8356 0.1039 +25859TIP3 OH232199 6.068 5.810 19.945 0.0952 -0.8763 -0.2978 +25859TIP3 H132200 6.103 5.871 19.879 -0.6271 -1.0443 -0.8468 +25859TIP3 H232201 6.054 5.864 20.022 -0.1714 -0.4148 -0.6601 +25860TIP3 OH232202 1.407 1.345 19.349 -0.5244 -0.8475 -0.5460 +25860TIP3 H132203 1.455 1.402 19.290 0.3297 -0.3632 0.5793 +25860TIP3 H232204 1.361 1.404 19.408 -0.0301 -1.3039 0.3228 +25861TIP3 OH232205 5.951 7.657 19.695 0.1182 -0.5597 -0.4386 +25861TIP3 H132206 5.870 7.673 19.742 -0.0150 1.5276 -1.2768 +25861TIP3 H232207 5.954 7.562 19.682 0.2283 -1.2965 3.7795 +25862TIP3 OH232208 0.364 3.238 0.842 0.4695 -0.2121 0.2633 +25862TIP3 H132209 0.400 3.307 0.898 0.3723 -0.8677 1.1478 +25862TIP3 H232210 0.279 3.218 0.880 -1.1741 1.7230 -2.1471 +25863TIP3 OH232211 5.809 11.193 2.440 0.5073 -0.4724 0.2900 +25863TIP3 H132212 5.809 11.216 2.347 0.2831 -1.1000 0.1274 +25863TIP3 H232213 5.853 11.108 2.443 1.1866 -0.1066 0.8526 +25864TIP3 OH232214 6.691 6.932 22.217 0.2253 -0.5201 -0.0800 +25864TIP3 H132215 6.658 6.850 22.179 0.3368 0.0074 -1.3765 +25864TIP3 H232216 6.768 6.954 22.164 0.3276 0.3152 0.3910 +25865TIP3 OH232217 7.425 1.489 21.944 -0.4087 0.0996 -0.2241 +25865TIP3 H132218 7.426 1.436 22.024 1.7636 1.3947 0.6904 +25865TIP3 H232219 7.512 1.475 21.905 -1.5932 -0.9325 -2.7196 +25866TIP3 OH232220 8.235 0.689 2.015 0.0397 -0.7072 -0.2660 +25866TIP3 H132221 8.149 0.717 1.985 0.5099 1.8400 0.5741 +25866TIP3 H232222 8.297 0.741 1.964 1.0023 -0.7290 0.8480 +25867TIP3 OH232223 10.597 1.156 19.515 0.7936 -0.2622 0.1569 +25867TIP3 H132224 10.565 1.199 19.594 0.8944 -1.3388 0.8081 +25867TIP3 H232225 10.521 1.148 19.458 0.7352 0.5742 0.1181 +25868TIP3 OH232226 10.282 9.793 2.551 0.1045 0.3456 0.2928 +25868TIP3 H132227 10.334 9.820 2.627 1.6317 1.3198 -1.0368 +25868TIP3 H232228 10.347 9.774 2.483 -1.2524 0.5497 -1.1081 +25869TIP3 OH232229 4.085 3.723 21.778 0.8310 0.4026 -0.2171 +25869TIP3 H132230 4.021 3.790 21.757 0.8028 -0.2064 -2.3885 +25869TIP3 H232231 4.038 3.640 21.768 1.5337 -0.0048 -0.2800 +25870TIP3 OH232232 9.226 10.241 2.815 -0.3920 0.2937 -0.2122 +25870TIP3 H132233 9.243 10.293 2.894 0.9955 -1.8725 1.0236 +25870TIP3 H232234 9.132 10.227 2.816 -0.6282 1.7148 0.0910 +25871TIP3 OH232235 9.905 4.298 3.625 0.6089 0.0091 0.5200 +25871TIP3 H132236 9.891 4.371 3.565 1.5750 -0.3661 -0.2073 +25871TIP3 H232237 9.928 4.339 3.708 2.2909 0.5713 -0.1706 +25872TIP3 OH232238 1.604 9.055 0.702 -0.1064 -0.1682 -0.2398 +25872TIP3 H132239 1.598 8.963 0.730 -1.9198 -0.3508 -1.1200 +25872TIP3 H232240 1.563 9.104 0.773 0.7093 -0.0340 0.1508 +25873TIP3 OH232241 5.483 1.529 2.918 -1.0568 -0.0500 -0.2673 +25873TIP3 H132242 5.457 1.499 2.831 -0.7471 -1.1479 0.0138 +25873TIP3 H232243 5.566 1.485 2.935 0.0199 1.8292 -0.3000 +25874TIP3 OH232244 10.458 0.863 3.203 0.1272 0.4637 0.0385 +25874TIP3 H132245 10.377 0.841 3.158 0.1185 -1.1106 0.7333 +25874TIP3 H232246 10.525 0.864 3.135 -0.2210 0.1501 -0.3125 +25875TIP3 OH232247 11.062 0.874 2.988 -0.3214 -0.1053 0.0840 +25875TIP3 H132248 11.000 0.903 2.922 0.6922 -0.9822 -1.3053 +25875TIP3 H232249 11.057 0.778 2.986 -1.0916 -0.1693 2.1259 +25876TIP3 OH232250 9.326 9.558 0.846 -0.4758 -0.0248 0.3070 +25876TIP3 H132251 9.236 9.575 0.873 -0.9898 1.3260 -2.0432 +25876TIP3 H232252 9.330 9.586 0.755 1.0313 -4.4980 -1.2900 +25877TIP3 OH232253 10.274 0.680 0.145 -0.2606 0.4836 -0.0420 +25877TIP3 H132254 10.301 0.691 0.054 0.2504 -0.0959 0.0404 +25877TIP3 H232255 10.352 0.652 0.191 -1.0093 -1.4155 0.1566 +25878TIP3 OH232256 7.360 9.268 19.470 -0.0314 -0.0139 0.1234 +25878TIP3 H132257 7.295 9.205 19.439 -0.2279 -0.1132 0.7279 +25878TIP3 H232258 7.427 9.215 19.512 -0.6310 0.2238 1.4248 +25879TIP3 OH232259 0.383 7.203 21.633 -0.3769 -0.3558 0.0627 +25879TIP3 H132260 0.332 7.178 21.556 -0.9620 1.2168 -0.0850 +25879TIP3 H232261 0.369 7.297 21.641 0.2886 -0.3763 1.6540 +25880TIP3 OH232262 1.198 8.407 2.273 -0.0984 0.0020 0.0707 +25880TIP3 H132263 1.107 8.414 2.302 -0.5509 -2.4914 -0.4846 +25880TIP3 H232264 1.245 8.473 2.323 -2.1215 1.0282 0.7224 +25881TIP3 OH232265 9.092 1.855 0.905 -0.0245 -0.2469 0.6659 +25881TIP3 H132266 9.027 1.845 0.836 -0.3620 0.6743 0.8371 +25881TIP3 H232267 9.072 1.785 0.968 -1.1210 0.2726 0.9209 +25882TIP3 OH232268 6.459 5.269 21.746 0.4130 0.0602 0.0647 +25882TIP3 H132269 6.511 5.276 21.826 -1.0116 -1.2709 1.1834 +25882TIP3 H232270 6.499 5.332 21.686 1.8996 0.6859 1.6089 +25883TIP3 OH232271 0.487 6.086 3.418 0.5003 0.2129 -0.3314 +25883TIP3 H132272 0.581 6.100 3.427 0.5987 -1.3377 1.7577 +25883TIP3 H232273 0.476 5.991 3.418 -1.0544 0.3580 -0.7596 +25884TIP3 OH232274 0.996 2.140 1.004 0.1631 0.6642 -0.7938 +25884TIP3 H132275 0.992 2.227 1.044 -0.7998 0.4182 -0.3146 +25884TIP3 H232276 1.040 2.086 1.069 -0.4508 0.5013 -0.5048 +25885TIP3 OH232277 10.948 1.435 22.353 -0.0764 -0.5076 0.1454 +25885TIP3 H132278 10.985 1.354 22.316 2.7436 -0.1687 1.8941 +25885TIP3 H232279 10.930 1.414 22.444 1.5350 0.9887 0.8690 +25886TIP3 OH232280 3.711 8.368 20.936 -0.4141 -0.3341 -0.1418 +25886TIP3 H132281 3.703 8.304 20.866 -0.5760 0.8601 -1.2683 +25886TIP3 H232282 3.736 8.318 21.013 -0.2177 -1.6865 -1.0599 +25887TIP3 OH232283 2.231 0.789 2.026 0.5003 -0.0248 -0.1406 +25887TIP3 H132284 2.265 0.876 2.045 0.9145 -0.4885 1.3376 +25887TIP3 H232285 2.288 0.729 2.074 -0.0366 -1.0898 -0.7823 +25888TIP3 OH232286 10.975 9.728 19.111 -0.0783 0.3402 0.1426 +25888TIP3 H132287 11.007 9.731 19.020 -3.1440 1.3612 -1.0170 +25888TIP3 H232288 10.976 9.635 19.134 -2.3017 -0.3554 -2.1901 +25889TIP3 OH232289 10.826 6.814 1.547 0.4033 0.6398 -0.4516 +25889TIP3 H132290 10.784 6.770 1.621 -0.6729 0.7515 -0.9725 +25889TIP3 H232291 10.777 6.896 1.537 1.0454 0.9903 -0.8036 +25890TIP3 OH232292 6.274 2.681 1.445 -0.1040 -0.2485 0.2038 +25890TIP3 H132293 6.355 2.634 1.429 0.2987 0.6326 -0.4340 +25890TIP3 H232294 6.221 2.621 1.496 0.6281 -1.1489 -0.0747 +25891TIP3 OH232295 10.131 4.336 19.595 -0.4877 -0.2283 -0.4479 +25891TIP3 H132296 10.206 4.317 19.539 -1.5397 0.2919 -2.0982 +25891TIP3 H232297 10.088 4.410 19.554 -0.0353 1.7405 2.3765 +25892TIP3 OH232298 4.928 7.247 2.125 -0.3931 -0.2322 -0.2050 +25892TIP3 H132299 5.002 7.302 2.099 0.9965 -1.5653 0.7563 +25892TIP3 H232300 4.895 7.212 2.042 -0.2446 0.7100 -0.6821 +25893TIP3 OH232301 9.317 9.132 2.969 -0.6514 -0.2798 0.0479 +25893TIP3 H132302 9.326 9.103 3.060 -2.9377 0.8202 0.6930 +25893TIP3 H232303 9.313 9.051 2.918 -0.5622 -0.9344 1.0521 +25894TIP3 OH232304 7.080 2.402 0.287 0.1687 0.0607 -0.4952 +25894TIP3 H132305 7.159 2.350 0.303 -0.0669 0.0045 0.5730 +25894TIP3 H232306 7.021 2.379 0.359 -0.8855 -0.0074 -1.3514 +25895TIP3 OH232307 11.095 7.042 21.367 -0.3424 -0.6281 0.4969 +25895TIP3 H132308 11.007 7.046 21.329 -0.9501 1.0271 1.9634 +25895TIP3 H232309 11.099 6.955 21.408 -1.0769 -0.9246 -0.0203 +25896TIP3 OH232310 9.564 9.865 3.047 0.0095 0.2594 0.2050 +25896TIP3 H132311 9.513 9.945 3.033 -1.9640 -0.6130 1.9790 +25896TIP3 H232312 9.502 9.794 3.031 0.8837 -0.8623 1.6215 +25897TIP3 OH232313 1.429 3.164 2.788 0.1005 0.4608 -0.6979 +25897TIP3 H132314 1.489 3.090 2.788 -0.1916 0.2127 -0.1165 +25897TIP3 H232315 1.482 3.238 2.821 -0.2694 -0.0934 1.3143 +25898TIP3 OH232316 4.223 9.011 1.798 -0.4792 0.2276 0.0430 +25898TIP3 H132317 4.144 9.055 1.768 0.9370 1.6899 -1.7850 +25898TIP3 H232318 4.255 9.066 1.870 -1.4954 -0.8106 1.3356 +25899TIP3 OH232319 3.098 4.735 21.629 0.2736 -0.0550 0.0149 +25899TIP3 H132320 3.011 4.749 21.666 -0.8892 0.7665 -2.7682 +25899TIP3 H232321 3.105 4.640 21.621 -0.5049 -0.1260 0.0467 +25900TIP3 OH232322 1.260 3.087 19.394 0.4471 0.0877 0.1696 +25900TIP3 H132323 1.187 3.026 19.388 0.6625 -0.2224 0.6521 +25900TIP3 H232324 1.335 3.033 19.419 0.8136 0.4230 -0.1973 +25901TIP3 OH232325 5.915 0.091 22.093 -0.4864 -0.4598 -0.2012 +25901TIP3 H132326 6.007 0.088 22.117 -0.3823 0.5626 -0.4109 +25901TIP3 H232327 5.872 0.031 22.154 0.1649 -0.0908 0.6343 +25902TIP3 OH232328 4.493 0.185 21.232 0.3503 0.7892 -0.4443 +25902TIP3 H132329 4.522 0.178 21.142 1.2287 -0.9704 -0.0647 +25902TIP3 H232330 4.472 0.095 21.258 0.6003 1.1819 1.2478 +25903TIP3 OH232331 8.058 7.661 20.867 -0.4002 0.3817 -0.6558 +25903TIP3 H132332 7.964 7.643 20.869 0.0345 -2.2974 -0.2651 +25903TIP3 H232333 8.096 7.584 20.824 1.7751 0.3497 1.1318 +25904TIP3 OH232334 0.132 4.804 20.944 0.3408 0.4049 0.0094 +25904TIP3 H132335 0.186 4.842 20.875 -1.8917 0.3666 -1.8868 +25904TIP3 H232336 0.108 4.879 20.999 0.1136 0.9039 -0.7442 +25905TIP3 OH232337 9.929 7.949 21.659 0.3621 0.0170 -0.1476 +25905TIP3 H132338 9.991 7.956 21.587 -2.1894 -0.5398 -2.5659 +25905TIP3 H232339 9.941 7.860 21.692 -0.5621 -0.9178 -2.1187 +25906TIP3 OH232340 9.408 0.416 19.480 -0.2205 0.5464 0.1129 +25906TIP3 H132341 9.438 0.503 19.507 0.0215 0.7548 -0.7778 +25906TIP3 H232342 9.408 0.364 19.560 -1.1942 1.5997 0.8220 +25907TIP3 OH232343 10.485 6.892 21.195 0.2750 0.5210 -0.6176 +25907TIP3 H132344 10.494 6.978 21.234 1.1564 -0.1889 0.8317 +25907TIP3 H232345 10.520 6.902 21.106 -0.1860 1.7746 -0.6727 +25908TIP3 OH232346 2.337 0.837 19.194 0.6464 0.0061 0.0628 +25908TIP3 H132347 2.381 0.793 19.266 0.0836 1.3179 1.2581 +25908TIP3 H232348 2.246 0.843 19.221 0.6680 1.7129 -0.1305 +25909TIP3 OH232349 8.372 4.253 19.946 0.2448 -0.3214 -0.0175 +25909TIP3 H132350 8.331 4.279 20.028 0.3739 -1.3688 0.3970 +25909TIP3 H232351 8.394 4.335 19.903 1.2362 0.2734 1.5310 +25910TIP3 OH232352 5.278 3.827 20.949 -0.2493 -0.1952 -0.3917 +25910TIP3 H132353 5.353 3.822 21.009 0.5445 0.4227 -1.3045 +25910TIP3 H232354 5.305 3.891 20.883 -1.5465 -0.0485 -0.7985 +25911TIP3 OH232355 9.038 1.113 1.375 -0.3376 -0.0160 -0.1387 +25911TIP3 H132356 8.967 1.148 1.429 -0.9336 -0.9590 -0.2913 +25911TIP3 H232357 9.103 1.184 1.372 -1.5797 1.1658 -0.5825 +25912TIP3 OH232358 6.173 6.477 21.987 -0.4463 0.6892 -0.2200 +25912TIP3 H132359 6.163 6.406 22.050 -1.5189 2.3919 1.6257 +25912TIP3 H232360 6.267 6.477 21.967 -0.2828 -0.6781 0.4045 +25913TIP3 OH232361 3.740 3.905 20.196 0.2352 -0.1192 -0.3269 +25913TIP3 H132362 3.710 3.882 20.108 -0.2762 -2.7460 0.4339 +25913TIP3 H232363 3.668 3.956 20.234 0.5986 1.3208 -1.4994 +25914TIP3 OH232364 7.990 1.167 22.087 -0.0738 0.0603 0.1291 +25914TIP3 H132365 8.035 1.204 22.010 -1.5832 -0.0089 -0.8221 +25914TIP3 H232366 7.907 1.214 22.090 -1.0265 -1.5902 0.3141 +25915TIP3 OH232367 5.465 11.546 19.376 -0.5047 -0.2991 0.4930 +25915TIP3 H132368 5.560 11.546 19.388 -0.4536 -2.6687 0.5198 +25915TIP3 H232369 5.429 11.521 19.461 -1.1379 -0.0225 0.3192 +25916TIP3 OH232370 8.459 11.374 21.415 0.6644 1.2202 -0.2504 +25916TIP3 H132371 8.434 11.451 21.364 -0.2365 0.7870 -0.4855 +25916TIP3 H232372 8.454 11.302 21.353 0.9238 0.8879 0.1118 +25917TIP3 OH232373 1.221 11.182 21.122 -0.0123 0.3024 0.0072 +25917TIP3 H132374 1.257 11.269 21.136 2.2201 -0.0298 -2.6253 +25917TIP3 H232375 1.152 11.195 21.057 0.1449 0.1696 -0.1908 +25918TIP3 OH232376 4.725 6.551 1.610 0.1066 0.2727 0.0390 +25918TIP3 H132377 4.763 6.601 1.682 0.0935 -0.4453 0.5616 +25918TIP3 H232378 4.633 6.540 1.635 0.1853 -0.2918 0.1009 +25919TIP3 OH232379 7.300 1.101 20.844 -0.1937 -0.6026 0.4039 +25919TIP3 H132380 7.267 1.191 20.850 -1.3324 -0.9585 -0.1561 +25919TIP3 H232381 7.382 1.108 20.796 0.2823 0.2593 1.3290 +25920TIP3 OH232382 11.151 10.528 21.663 -0.5429 -0.6788 -0.0219 +25920TIP3 H132383 11.241 10.559 21.677 -0.8591 0.5756 -0.6227 +25920TIP3 H232384 11.100 10.572 21.731 -0.9101 -0.2969 -0.5369 +25921TIP3 OH232385 1.482 1.090 20.965 0.3355 0.7994 -0.1217 +25921TIP3 H132386 1.434 1.120 20.887 0.7883 1.9782 0.0304 +25921TIP3 H232387 1.513 1.170 21.006 0.1568 0.1806 1.2565 +25922TIP3 OH232388 2.002 4.789 1.470 -0.1099 0.0598 0.0759 +25922TIP3 H132389 1.924 4.800 1.416 -0.5551 -1.3261 0.3957 +25922TIP3 H232390 2.072 4.773 1.407 -0.1759 0.7181 -0.1801 +25923TIP3 OH232391 0.340 10.330 22.409 -0.4479 0.3915 0.0982 +25923TIP3 H132392 0.248 10.310 22.428 -0.5113 1.3506 0.9251 +25923TIP3 H232393 0.360 10.279 22.331 -1.9126 0.7433 -0.5512 +25924TIP3 OH232394 10.594 10.736 22.166 -0.1829 0.1498 0.3009 +25924TIP3 H132395 10.635 10.759 22.249 -0.5859 0.6705 0.3601 +25924TIP3 H232396 10.640 10.657 22.137 1.2226 1.0069 0.1020 +25925TIP3 OH232397 11.096 9.486 4.136 0.0792 -0.1726 -0.0678 +25925TIP3 H132398 11.046 9.555 4.092 0.2390 -0.0495 -0.0543 +25925TIP3 H232399 11.060 9.404 4.101 0.5767 -0.0665 -0.8300 +25926TIP3 OH232400 10.625 1.398 0.064 0.1930 -0.3292 0.2188 +25926TIP3 H132401 10.636 1.329 0.130 2.2047 0.2440 0.5506 +25926TIP3 H232402 10.601 1.475 0.115 3.0685 0.4580 0.5608 +25927TIP3 OH232403 9.708 2.178 0.261 0.3357 -0.0841 -0.3843 +25927TIP3 H132404 9.700 2.085 0.237 0.4582 -0.2300 0.1324 +25927TIP3 H232405 9.767 2.214 0.195 0.2157 -0.3489 -0.6451 +25928TIP3 OH232406 0.028 1.877 2.654 -0.3068 0.7892 -0.1699 +25928TIP3 H132407 0.061 1.787 2.660 1.5856 1.5028 3.9432 +25928TIP3 H232408 -0.019 1.890 2.736 -0.8679 3.4485 -0.8333 +25929TIP3 OH232409 2.741 0.776 20.192 -0.0564 -0.2401 -0.5767 +25929TIP3 H132410 2.833 0.799 20.188 -0.3230 0.7110 -1.4247 +25929TIP3 H232411 2.707 0.792 20.104 -0.8503 -1.4106 -0.5190 +25930TIP3 OH232412 1.555 1.359 20.336 -0.0005 0.0603 -0.8214 +25930TIP3 H132413 1.615 1.399 20.273 0.3648 -0.0268 -0.5339 +25930TIP3 H232414 1.550 1.267 20.308 -0.4303 0.1880 -1.1687 +25931TIP3 OH232415 8.678 7.624 3.168 0.3406 -0.2853 0.2701 +25931TIP3 H132416 8.594 7.595 3.132 -0.5349 1.0199 1.1678 +25931TIP3 H232417 8.672 7.720 3.171 1.8973 -0.1577 0.2760 +25932TIP3 OH232418 3.600 8.014 1.084 0.8569 -0.1135 0.3107 +25932TIP3 H132419 3.644 8.096 1.063 0.6645 -0.1379 -0.1823 +25932TIP3 H232420 3.522 8.013 1.029 0.6916 -0.4765 0.5499 +25933TIP3 OH232421 8.458 7.310 2.144 0.3096 0.4379 -0.7870 +25933TIP3 H132422 8.370 7.304 2.107 -1.1495 1.9425 2.1235 +25933TIP3 H232423 8.485 7.401 2.128 1.0991 0.1563 -1.1118 +25934TIP3 OH232424 10.062 2.802 1.993 -0.0373 0.2064 -0.0697 +25934TIP3 H132425 10.133 2.860 2.022 0.4707 -0.1476 -0.5770 +25934TIP3 H232426 10.017 2.851 1.925 -1.8764 1.4705 1.9079 +25935TIP3 OH232427 5.634 9.207 1.708 -0.1794 0.4260 0.1022 +25935TIP3 H132428 5.633 9.226 1.802 -0.4905 0.2241 0.1438 +25935TIP3 H232429 5.636 9.112 1.702 -1.8638 0.3638 -0.0715 +25936TIP3 OH232430 1.001 3.710 0.577 0.0423 0.2879 0.6885 +25936TIP3 H132431 0.918 3.675 0.546 0.0223 1.0258 -0.1459 +25936TIP3 H232432 0.979 3.758 0.657 -0.1718 -0.3066 0.9909 +25937TIP3 OH232433 0.722 1.262 2.073 -0.1633 -0.3603 0.2245 +25937TIP3 H132434 0.768 1.215 2.142 1.2066 -0.8506 -0.9601 +25937TIP3 H232435 0.715 1.199 2.001 -0.9166 0.3438 -0.3424 +25938TIP3 OH232436 7.465 9.977 19.713 -0.6509 -0.4557 0.5378 +25938TIP3 H132437 7.426 10.028 19.784 -1.5178 1.4854 -1.1864 +25938TIP3 H232438 7.400 9.910 19.693 -1.2235 0.1003 0.4678 +25939TIP3 OH232439 9.923 10.758 1.724 0.4640 -0.5066 -0.1255 +25939TIP3 H132440 9.950 10.799 1.806 1.5828 -0.1130 -0.6690 +25939TIP3 H232441 9.829 10.774 1.719 -0.6147 -4.2037 3.1554 +25940TIP3 OH232442 8.617 2.402 2.993 -0.3552 0.4882 -0.5552 +25940TIP3 H132443 8.596 2.309 3.004 1.7405 -0.1663 -1.5393 +25940TIP3 H232444 8.633 2.433 3.082 -3.3054 0.5724 0.0408 +25941TIP3 OH232445 1.832 0.834 2.179 0.5358 -0.0196 0.1151 +25941TIP3 H132446 1.919 0.833 2.220 0.3652 -0.1790 0.4762 +25941TIP3 H232447 1.819 0.744 2.148 0.7372 0.1399 -0.4550 +25942TIP3 OH232448 8.184 8.803 0.940 -0.1704 -0.5455 -0.2335 +25942TIP3 H132449 8.154 8.730 0.993 -1.9510 0.4180 0.1559 +25942TIP3 H232450 8.176 8.772 0.850 -3.0692 -0.1466 -0.1923 +25943TIP3 OH232451 8.478 3.424 20.016 -0.5603 0.0515 -0.9822 +25943TIP3 H132452 8.572 3.412 20.030 -0.1900 1.2167 -2.2746 +25943TIP3 H232453 8.453 3.493 20.077 -0.5644 -0.1718 -0.7268 +25944TIP3 OH232454 11.519 8.166 20.718 -0.1745 -0.6961 -0.9442 +25944TIP3 H132455 11.500 8.080 20.682 -0.1002 -1.0667 -0.1204 +25944TIP3 H232456 11.441 8.189 20.768 0.8751 -1.5626 1.2096 +25945TIP3 OH232457 3.800 7.831 20.437 -0.8879 0.0544 0.0282 +25945TIP3 H132458 3.810 7.920 20.471 -0.6273 0.6217 -1.4404 +25945TIP3 H232459 3.714 7.803 20.470 -1.1408 1.0009 0.2184 +25946TIP3 OH232460 4.838 7.537 2.870 0.1300 0.0707 0.1832 +25946TIP3 H132461 4.893 7.485 2.928 -0.7743 -1.9712 -0.7005 +25946TIP3 H232462 4.780 7.586 2.928 -0.9103 -2.0924 1.0494 +25947TIP3 OH232463 5.846 1.750 21.640 -0.2008 -0.1587 0.1391 +25947TIP3 H132464 5.931 1.777 21.674 -0.6541 0.4663 0.8001 +25947TIP3 H232465 5.866 1.676 21.583 0.7133 -0.4368 0.7877 +25948TIP3 OH232466 4.701 8.497 21.383 -0.0025 -0.0000 0.0399 +25948TIP3 H132467 4.773 8.438 21.408 -0.9899 -1.4276 -0.3255 +25948TIP3 H232468 4.623 8.456 21.420 -1.1994 -0.8733 -3.1093 +25949TIP3 OH232469 6.905 4.319 3.626 -0.1631 0.2054 -0.1834 +25949TIP3 H132470 6.954 4.255 3.573 0.0769 -2.2590 2.7613 +25949TIP3 H232471 6.825 4.273 3.651 -0.1034 1.1342 1.8333 +25950TIP3 OH232472 5.635 2.678 1.599 -0.0444 -0.2489 -0.2772 +25950TIP3 H132473 5.585 2.759 1.589 0.9490 0.4898 0.5569 +25950TIP3 H232474 5.599 2.619 1.532 -2.8618 -0.1930 1.0249 +25951TIP3 OH232475 6.451 11.025 1.015 -0.1303 0.4416 -0.1211 +25951TIP3 H132476 6.522 11.062 0.962 -0.0855 0.7370 0.1428 +25951TIP3 H232477 6.494 10.957 1.067 0.5805 2.5079 2.1465 +25952TIP3 OH232478 0.956 3.597 0.234 -0.0005 -0.3927 0.9831 +25952TIP3 H132479 0.914 3.682 0.219 -2.4982 -1.6913 0.0609 +25952TIP3 H232480 0.981 3.566 0.147 2.9078 0.2460 1.4875 +25953TIP3 OH232481 8.536 7.408 21.589 0.1491 0.2228 0.0608 +25953TIP3 H132482 8.557 7.329 21.639 -1.0824 -0.3234 -0.2384 +25953TIP3 H232483 8.558 7.385 21.498 0.5066 0.4910 0.0822 +25954TIP3 OH232484 4.198 6.569 19.071 -0.2788 -0.1059 0.1898 +25954TIP3 H132485 4.184 6.482 19.032 -0.1773 -0.1186 0.1811 +25954TIP3 H232486 4.167 6.560 19.161 2.2279 -0.9628 1.0637 +25955TIP3 OH232487 1.403 9.563 20.653 0.0888 0.4286 -0.5511 +25955TIP3 H132488 1.364 9.478 20.674 0.3856 0.4803 0.2514 +25955TIP3 H232489 1.493 9.542 20.628 -0.1650 0.4034 -1.4859 +25956TIP3 OH232490 0.182 5.379 20.676 0.3083 0.0962 0.3874 +25956TIP3 H132491 0.137 5.398 20.759 -1.0674 1.6147 -0.6537 +25956TIP3 H232492 0.234 5.457 20.658 3.7574 -1.6902 1.6684 +25957TIP3 OH232493 1.931 4.147 20.117 -0.4351 -0.0361 -0.0819 +25957TIP3 H132494 1.852 4.148 20.064 0.4327 -1.3379 -1.4557 +25957TIP3 H232495 1.961 4.238 20.116 -0.6418 0.0351 -1.5307 +25958TIP3 OH232496 5.712 9.591 2.652 -0.0051 0.0538 -0.2036 +25958TIP3 H132497 5.723 9.592 2.747 1.2639 1.6185 -0.3177 +25958TIP3 H232498 5.801 9.587 2.618 -0.3191 1.5616 -1.3003 +25959TIP3 OH232499 7.705 5.872 1.148 0.0449 0.0638 -0.2132 +25959TIP3 H132500 7.731 5.795 1.098 -1.4121 0.4690 -1.6888 +25959TIP3 H232501 7.737 5.855 1.236 0.6079 -1.7875 -0.7240 +25960TIP3 OH232502 0.594 3.630 19.718 -0.2586 0.3272 0.1630 +25960TIP3 H132503 0.520 3.590 19.764 0.0343 1.8368 2.0350 +25960TIP3 H232504 0.665 3.566 19.728 -0.5096 0.1489 0.8399 +25961TIP3 OH232505 9.704 0.990 19.755 -0.0421 0.0841 -0.1721 +25961TIP3 H132506 9.715 1.081 19.730 0.8775 -0.1262 -0.5465 +25961TIP3 H232507 9.678 0.946 19.674 0.1684 -0.1061 -0.1364 +25962TIP3 OH232508 5.787 3.569 1.741 -0.0768 -0.1600 0.3874 +25962TIP3 H132509 5.784 3.503 1.671 0.9420 -0.7742 0.8963 +25962TIP3 H232510 5.877 3.565 1.773 -0.5510 0.0509 1.7985 +25963TIP3 OH232511 2.868 2.960 0.613 0.0823 -0.0826 -0.5488 +25963TIP3 H132512 2.919 2.911 0.677 0.6746 0.8001 -0.3230 +25963TIP3 H232513 2.931 2.984 0.545 -0.0923 0.7617 -0.4193 +25964TIP3 OH232514 2.030 6.289 3.941 -0.3002 -0.0802 0.5374 +25964TIP3 H132515 2.067 6.313 3.857 -0.6001 0.9932 0.6904 +25964TIP3 H232516 2.104 6.290 4.002 -0.3365 0.6828 0.5768 +25965TIP3 OH232517 9.753 4.592 20.804 -0.6498 0.1123 0.2450 +25965TIP3 H132518 9.836 4.626 20.773 -0.6878 -0.2041 -0.2090 +25965TIP3 H232519 9.761 4.592 20.900 0.3791 -1.1736 0.1821 +25966TIP3 OH232520 9.646 0.807 19.043 -0.0802 -0.3630 0.6644 +25966TIP3 H132521 9.669 0.890 19.001 -1.2944 -1.9950 -3.6883 +25966TIP3 H232522 9.575 0.830 19.103 -0.8526 1.7054 -0.9326 +25967TIP3 OH232523 6.214 6.530 0.342 0.0799 0.0755 -0.6306 +25967TIP3 H132524 6.173 6.578 0.414 1.5734 0.8275 -0.2305 +25967TIP3 H232525 6.306 6.558 0.344 0.6951 -1.7593 -1.2759 +25968TIP3 OH232526 2.655 11.394 2.356 0.5165 0.1975 0.5372 +25968TIP3 H132527 2.729 11.397 2.416 0.9457 -2.0336 0.2171 +25968TIP3 H232528 2.691 11.422 2.272 0.3512 1.5516 0.8939 +25969TIP3 OH232529 10.892 7.914 0.230 -0.0872 -0.1166 0.0006 +25969TIP3 H132530 10.902 7.970 0.154 0.0459 1.4029 1.0891 +25969TIP3 H232531 10.974 7.866 0.237 0.2043 0.3360 -0.3360 +25970TIP3 OH232532 0.811 7.490 0.693 -0.4351 0.4072 -0.2048 +25970TIP3 H132533 0.890 7.544 0.702 -0.2359 0.3217 -1.3642 +25970TIP3 H232534 0.749 7.527 0.756 0.1109 1.2376 -0.1477 +25971TIP3 OH232535 3.542 0.849 0.362 0.2953 -0.0780 0.2159 +25971TIP3 H132536 3.566 0.757 0.376 -1.2101 -0.9501 -2.2035 +25971TIP3 H232537 3.576 0.895 0.439 2.0529 -2.4649 0.9857 +25972TIP3 OH232538 2.127 8.368 0.068 0.2902 0.6433 0.7074 +25972TIP3 H132539 2.071 8.410 0.002 -1.2539 -1.5846 0.5203 +25972TIP3 H232540 2.113 8.419 0.148 0.3352 1.9037 -0.0551 +25973TIP3 OH232541 2.631 5.492 2.188 -0.1768 0.3819 0.1899 +25973TIP3 H132542 2.690 5.553 2.143 -2.0239 1.9485 -0.2650 +25973TIP3 H232543 2.582 5.450 2.117 1.2112 -1.9069 0.4810 +25974TIP3 OH232544 5.585 3.941 1.018 0.1916 0.0821 -0.4945 +25974TIP3 H132545 5.541 3.969 1.098 -1.1294 -0.4360 -1.0019 +25974TIP3 H232546 5.560 4.006 0.952 0.2840 -0.1515 -0.7627 +25975TIP3 OH232547 3.099 10.906 1.675 0.2974 0.4166 0.5222 +25975TIP3 H132548 3.116 10.817 1.705 -0.2218 -0.0737 -0.5671 +25975TIP3 H232549 3.048 10.946 1.745 -0.7109 -0.6278 0.4120 +25976TIP3 OH232550 6.640 10.150 2.690 -0.7111 0.5102 0.3729 +25976TIP3 H132551 6.663 10.169 2.599 0.8413 1.0713 0.8528 +25976TIP3 H232552 6.562 10.203 2.706 -0.1809 1.5101 -0.2270 +25977TIP3 OH232553 0.718 4.348 21.226 0.1925 -0.3383 0.5771 +25977TIP3 H132554 0.685 4.418 21.283 -1.5430 -0.6056 -0.0480 +25977TIP3 H232555 0.783 4.303 21.280 0.5604 1.0741 1.3782 +25978TIP3 OH232556 3.235 5.769 21.582 -0.0489 -0.7153 0.3038 +25978TIP3 H132557 3.218 5.679 21.608 -0.9091 -1.0125 -1.1537 +25978TIP3 H232558 3.323 5.766 21.544 1.8418 0.0003 4.1374 +25979TIP3 OH232559 7.531 0.901 1.017 -0.1654 -0.4748 0.3996 +25979TIP3 H132560 7.560 0.935 0.933 0.4339 -2.8753 -0.4344 +25979TIP3 H232561 7.438 0.883 1.005 -0.3117 0.0939 0.6090 +25980TIP3 OH232562 10.702 3.141 3.567 -0.4529 0.7456 -0.5272 +25980TIP3 H132563 10.652 3.082 3.623 -1.8330 0.3158 -2.1302 +25980TIP3 H232564 10.766 3.084 3.524 1.4621 1.2736 1.4242 +25981TIP3 OH232565 6.851 6.136 1.523 0.0044 0.3825 0.6641 +25981TIP3 H132566 6.898 6.056 1.499 -0.2010 -0.0616 1.6948 +25981TIP3 H232567 6.908 6.178 1.588 0.5040 1.5032 -0.4687 +25982TIP3 OH232568 0.040 10.708 1.202 -0.8311 0.0911 -0.1403 +25982TIP3 H132569 0.079 10.731 1.287 -1.0033 -2.1240 0.6001 +25982TIP3 H232570 -0.045 10.753 1.202 0.2041 2.1900 -0.3057 +25983TIP3 OH232571 10.318 6.066 22.353 0.6613 -0.0876 0.2651 +25983TIP3 H132572 10.398 6.089 22.306 -1.0936 1.7847 -2.0443 +25983TIP3 H232573 10.311 6.133 22.421 0.2397 0.7939 -0.6173 +25984TIP3 OH232574 1.324 10.286 20.468 -0.2790 0.2398 0.0543 +25984TIP3 H132575 1.360 10.360 20.419 -0.3162 -0.9541 -1.8408 +25984TIP3 H232576 1.379 10.212 20.444 -2.6416 -1.1860 -1.2318 +25985TIP3 OH232577 4.424 2.363 0.990 0.1010 0.2403 0.9547 +25985TIP3 H132578 4.386 2.353 1.077 -0.2222 -0.8425 0.6993 +25985TIP3 H232579 4.362 2.418 0.942 -1.7250 -2.2215 0.2595 +25986TIP3 OH232580 1.782 9.752 18.669 0.1849 -0.0046 -0.5393 +25986TIP3 H132581 1.747 9.819 18.610 1.5226 0.6400 -0.6185 +25986TIP3 H232582 1.855 9.713 18.621 -0.8915 -1.9465 -0.7360 +25987TIP3 OH232583 6.994 9.147 0.095 -0.2341 0.3300 0.2638 +25987TIP3 H132584 6.950 9.186 0.171 -1.2392 0.4359 -0.3436 +25987TIP3 H232585 7.028 9.064 0.127 1.8528 1.5896 1.5617 +25988TIP3 OH232586 7.296 5.022 21.670 -0.6769 0.0310 0.3466 +25988TIP3 H132587 7.306 5.084 21.742 -0.7623 -0.9303 1.2101 +25988TIP3 H232588 7.281 4.938 21.713 0.0976 -0.7151 -0.7882 +25989TIP3 OH232589 11.507 3.393 0.928 0.4488 0.4041 -0.0691 +25989TIP3 H132590 11.557 3.434 0.858 0.8115 -1.4311 -0.9531 +25989TIP3 H232591 11.417 3.421 0.912 0.4148 -0.5275 -1.7211 +25990TIP3 OH232592 7.149 3.825 2.744 -0.4324 0.4745 0.0390 +25990TIP3 H132593 7.140 3.894 2.809 -2.9075 1.8711 -1.6238 +25990TIP3 H232594 7.080 3.762 2.765 -1.2358 0.9230 -1.1483 +25991TIP3 OH232595 10.418 6.323 3.724 0.7004 0.7650 -0.2004 +25991TIP3 H132596 10.337 6.347 3.679 -0.3347 0.9932 1.6915 +25991TIP3 H232597 10.442 6.401 3.774 1.5369 0.3613 0.0471 +25992TIP3 OH232598 2.160 4.288 2.315 -0.3511 0.1928 -0.1409 +25992TIP3 H132599 2.241 4.247 2.285 -0.7151 -0.3517 -0.4051 +25992TIP3 H232600 2.185 4.339 2.392 -0.1614 -1.9336 1.2890 +25993TIP3 OH232601 2.630 4.834 0.943 -0.0307 0.4893 0.0372 +25993TIP3 H132602 2.627 4.824 0.847 -0.7610 2.5795 -0.2034 +25993TIP3 H232603 2.561 4.777 0.975 -0.7945 0.8945 -0.8253 +25994TIP3 OH232604 1.764 11.135 20.671 -0.1605 -0.0444 0.5046 +25994TIP3 H132605 1.857 11.130 20.651 -0.0620 0.4400 0.8371 +25994TIP3 H232606 1.739 11.045 20.693 0.0090 -0.3621 -0.5335 +25995TIP3 OH232607 10.410 11.161 19.756 -0.1589 -0.9760 0.5934 +25995TIP3 H132608 10.367 11.174 19.840 2.3525 -0.3693 1.8612 +25995TIP3 H232609 10.458 11.078 19.765 -1.4149 -1.9426 -0.9858 +25996TIP3 OH232610 3.859 2.644 1.017 -0.1928 0.2373 -0.5551 +25996TIP3 H132611 3.843 2.670 1.108 -0.8674 -0.8048 -0.3596 +25996TIP3 H232612 3.775 2.654 0.973 -0.0941 -0.1411 -0.8417 +25997TIP3 OH232613 2.364 10.685 18.218 0.4771 0.7213 0.0477 +25997TIP3 H132614 2.307 10.621 18.260 0.2455 1.1856 0.4563 +25997TIP3 H232615 2.449 10.674 18.260 1.4450 -1.7311 -2.3077 +25998TIP3 OH232616 9.291 8.578 0.075 -0.0725 -0.2491 0.4587 +25998TIP3 H132617 9.379 8.542 0.065 -0.3943 -0.7059 -0.9678 +25998TIP3 H232618 9.239 8.507 0.112 0.1544 0.0475 1.3818 +25999TIP3 OH232619 1.302 11.459 21.176 -0.2274 0.3213 -0.0811 +25999TIP3 H132620 1.322 11.529 21.114 -1.4168 -0.1996 -1.1222 +25999TIP3 H232621 1.378 11.455 21.234 -0.0223 2.2825 -0.1495 +26000TIP3 OH232622 10.061 2.802 2.330 0.0107 0.3809 0.2846 +26000TIP3 H132623 10.081 2.883 2.284 0.5207 -0.0380 -0.2399 +26000TIP3 H232624 10.145 2.758 2.340 -0.2675 -0.1118 0.5212 +26001TIP3 OH232625 2.315 2.484 19.446 -0.0894 0.5369 -0.1107 +26001TIP3 H132626 2.314 2.408 19.387 -0.9031 0.6513 -0.2546 +26001TIP3 H232627 2.374 2.458 19.516 0.2545 0.0775 -0.5568 +26002TIP3 OH232628 1.032 10.669 21.470 -0.4060 0.1161 -0.5143 +26002TIP3 H132629 1.006 10.731 21.538 0.5698 1.1468 -1.0398 +26002TIP3 H232630 1.111 10.708 21.432 0.2954 -1.5259 -0.7879 +26003TIP3 OH232631 9.757 7.029 0.356 -0.0624 0.4141 -0.0164 +26003TIP3 H132632 9.850 7.030 0.334 0.7653 1.9956 3.0108 +26003TIP3 H232633 9.716 7.085 0.290 1.0135 -0.5288 -1.5640 +26004TIP3 OH232634 8.665 5.444 0.334 -0.3757 0.6457 -0.1480 +26004TIP3 H132635 8.645 5.417 0.424 -1.4627 1.4816 -0.1233 +26004TIP3 H232636 8.594 5.504 0.311 0.2945 1.0071 -1.3100 +26005TIP3 OH232637 10.001 8.445 0.069 -0.1139 -0.0703 -0.9549 +26005TIP3 H132638 9.949 8.379 0.023 0.0484 -0.1149 -1.0723 +26005TIP3 H232639 10.082 8.452 0.019 0.1145 -0.2036 -0.6114 +26006TIP3 OH232640 4.043 4.758 20.045 0.4349 -0.1171 0.2470 +26006TIP3 H132641 4.125 4.745 20.093 -0.0370 -2.2257 0.5493 +26006TIP3 H232642 4.062 4.831 19.986 2.3139 -0.1255 0.7771 +26007TIP3 OH232643 2.362 5.293 19.600 -0.9335 0.2684 0.0057 +26007TIP3 H132644 2.453 5.264 19.614 -1.0313 0.4279 1.0236 +26007TIP3 H232645 2.346 5.356 19.670 -1.1374 1.8892 -1.4380 +26008TIP3 OH232646 10.125 1.524 3.432 -0.3383 -0.2039 -0.1796 +26008TIP3 H132647 10.047 1.577 3.414 -0.3214 -0.8808 -2.5852 +26008TIP3 H232648 10.094 1.453 3.488 -1.4959 -0.4902 -1.1453 +26009TIP3 OH232649 8.042 3.339 20.234 0.0747 -0.2854 0.8589 +26009TIP3 H132650 8.063 3.432 20.231 0.6045 -0.4242 -0.0362 +26009TIP3 H232651 8.068 3.305 20.148 -0.7166 -1.1325 0.9286 +26010TIP3 OH232652 9.955 10.262 19.654 0.5922 0.1699 0.1591 +26010TIP3 H132653 9.997 10.247 19.738 0.5232 0.2618 0.2109 +26010TIP3 H232654 9.866 10.229 19.665 0.6864 -0.1280 0.0122 +26011TIP3 OH232655 5.086 0.589 0.452 -0.2009 -0.2880 0.8222 +26011TIP3 H132656 4.996 0.605 0.480 -0.3305 1.2848 -0.3708 +26011TIP3 H232657 5.131 0.672 0.467 0.5810 -0.4829 -0.3097 +26012TIP3 OH232658 7.902 5.345 21.556 0.4655 -0.0433 0.2847 +26012TIP3 H132659 7.894 5.440 21.554 -1.7121 -0.1333 1.4162 +26012TIP3 H232660 7.907 5.320 21.464 0.8467 1.1503 -0.0375 +26013TIP3 OH232661 8.559 7.565 2.101 -0.5984 0.7611 0.0872 +26013TIP3 H132662 8.634 7.568 2.160 -0.2261 -1.4683 -0.1707 +26013TIP3 H232663 8.506 7.640 2.126 0.9038 1.4432 1.3960 +26014TIP3 OH232664 7.770 0.981 3.138 0.0690 0.2503 -0.4091 +26014TIP3 H132665 7.783 0.937 3.222 0.8906 -0.3828 -0.8492 +26014TIP3 H232666 7.759 1.074 3.161 -0.6891 -0.0369 0.4582 +26015TIP3 OH232667 7.423 3.108 0.076 -0.6095 0.2303 1.0916 +26015TIP3 H132668 7.406 3.191 0.032 1.8091 -1.0262 -2.6682 +26015TIP3 H232669 7.519 3.101 0.077 -0.7415 -2.5808 1.0942 +26016TIP3 OH232670 1.168 8.579 1.940 -0.5777 -0.1836 0.7232 +26016TIP3 H132671 1.226 8.503 1.948 -0.7343 -0.3720 0.0720 +26016TIP3 H232672 1.226 8.654 1.957 0.2097 -0.2651 -1.3731 +26017TIP3 OH232673 0.899 2.403 21.643 0.2678 -0.1672 -0.1611 +26017TIP3 H132674 0.872 2.494 21.653 -0.3302 -0.3956 0.4361 +26017TIP3 H232675 0.980 2.407 21.592 -1.1943 0.5139 -2.6079 +26018TIP3 OH232676 2.873 0.787 2.948 0.8667 -0.1885 -0.1772 +26018TIP3 H132677 2.893 0.742 2.866 0.0450 -2.8556 0.9742 +26018TIP3 H232678 2.777 0.790 2.951 0.8215 -1.5195 1.3034 +26019TIP3 OH232679 3.148 7.936 3.049 0.1352 -0.4700 -0.3003 +26019TIP3 H132680 3.055 7.942 3.027 0.5059 3.6506 -1.5670 +26019TIP3 H232681 3.191 7.911 2.968 0.3388 0.6059 -0.5360 +26020TIP3 OH232682 3.996 4.571 0.924 0.2826 -0.2013 -1.0128 +26020TIP3 H132683 4.036 4.652 0.892 -1.1732 0.7947 -0.4581 +26020TIP3 H232684 3.991 4.583 1.019 1.4384 -1.6259 -0.7480 +26021TIP3 OH232685 4.584 2.157 19.136 0.1359 -0.0866 -0.1082 +26021TIP3 H132686 4.664 2.206 19.116 -0.7610 0.4813 -2.7183 +26021TIP3 H232687 4.615 2.068 19.153 1.2776 -0.3346 -2.9205 +26022TIP3 OH232688 10.570 2.754 22.115 0.0604 -0.6398 0.4516 +26022TIP3 H132689 10.624 2.690 22.161 -1.8471 -2.6215 0.0876 +26022TIP3 H232690 10.524 2.801 22.185 0.5478 -0.5063 0.6866 +26023TIP3 OH232691 11.202 1.210 21.377 0.1616 0.3816 0.6258 +26023TIP3 H132692 11.285 1.197 21.422 -0.0625 -1.8717 0.5408 +26023TIP3 H232693 11.139 1.231 21.447 0.6272 1.2091 0.7991 +26024TIP3 OH232694 1.794 9.182 22.276 0.1035 -0.5969 0.3333 +26024TIP3 H132695 1.718 9.153 22.326 -0.6183 2.7702 1.4445 +26024TIP3 H232696 1.766 9.174 22.184 -2.1244 1.5087 0.7173 +26025TIP3 OH232697 4.365 9.984 19.687 0.1482 -0.3792 0.5430 +26025TIP3 H132698 4.286 10.037 19.691 -0.0544 -0.6104 -0.2021 +26025TIP3 H232699 4.344 9.914 19.625 1.3374 0.2308 -0.5916 +26026TIP3 OH232700 2.709 3.735 20.567 -0.2775 -0.1963 -0.6546 +26026TIP3 H132701 2.803 3.742 20.547 -0.4498 -1.5481 -2.2367 +26026TIP3 H232702 2.691 3.808 20.625 1.5224 0.7911 -1.2480 +26027TIP3 OH232703 0.951 3.441 2.183 -0.3855 -0.1453 0.0916 +26027TIP3 H132704 1.046 3.452 2.173 -0.5266 0.9578 -0.0931 +26027TIP3 H232705 0.924 3.512 2.241 -0.9728 -1.0072 0.9042 +26028TIP3 OH232706 8.578 4.440 20.002 -0.1939 -0.3006 0.0980 +26028TIP3 H132707 8.578 4.398 20.088 -0.2217 1.5214 1.0331 +26028TIP3 H232708 8.562 4.533 20.020 0.1164 0.1845 -1.8503 +26029TIP3 OH232709 10.754 10.493 0.992 -0.5746 1.0068 0.9688 +26029TIP3 H132710 10.780 10.449 0.911 1.2863 0.9488 1.5578 +26029TIP3 H232711 10.699 10.428 1.037 -0.3136 0.4202 0.4659 +26030TIP3 OH232712 3.836 10.981 3.190 -0.2602 0.2810 0.5294 +26030TIP3 H132713 3.906 11.029 3.234 0.4899 -0.2919 0.0077 +26030TIP3 H232714 3.844 11.007 3.098 -0.3074 -0.2751 0.3622 +26031TIP3 OH232715 10.592 2.910 3.725 -0.5401 -0.1772 -0.1490 +26031TIP3 H132716 10.606 2.857 3.804 -1.9909 0.2026 0.4047 +26031TIP3 H232717 10.556 2.849 3.661 0.7608 -0.5147 -0.5825 +26032TIP3 OH232718 2.740 6.004 0.391 -0.5737 -0.9003 -0.3899 +26032TIP3 H132719 2.773 6.083 0.435 -0.2478 -1.4081 0.2922 +26032TIP3 H232720 2.706 5.950 0.462 -0.9341 -1.3157 -0.8720 +26033TIP3 OH232721 3.638 8.897 19.672 0.0117 -0.2995 -0.1679 +26033TIP3 H132722 3.570 8.938 19.727 -0.8735 -1.0626 -0.6572 +26033TIP3 H232723 3.673 8.827 19.727 -2.4529 -2.5744 -1.2498 +26034TIP3 OH232724 8.628 9.106 2.284 0.1051 -0.2868 0.3774 +26034TIP3 H132725 8.646 9.018 2.251 -0.6028 0.2090 -1.4385 +26034TIP3 H232726 8.540 9.126 2.251 -0.4263 0.5015 2.1302 +26035TIP3 OH232727 3.384 10.119 0.825 0.1328 -0.0306 -0.3714 +26035TIP3 H132728 3.430 10.126 0.908 1.1685 -1.1479 -0.8241 +26035TIP3 H232729 3.309 10.177 0.835 1.4039 1.5451 0.5342 +26036TIP3 OH232730 9.812 9.960 3.173 0.0182 -0.2971 -0.0332 +26036TIP3 H132731 9.811 9.872 3.136 0.6090 -0.6018 0.6503 +26036TIP3 H232732 9.721 9.990 3.169 -0.1491 -0.8522 -0.4604 +26037TIP3 OH232733 0.564 1.848 2.651 0.7370 -0.5252 -0.6481 +26037TIP3 H132734 0.579 1.766 2.604 0.9548 -2.2236 2.1699 +26037TIP3 H232735 0.487 1.831 2.704 0.2963 1.4250 -0.6115 +26038TIP3 OH232736 2.557 10.533 22.115 -0.2146 0.4093 -0.1836 +26038TIP3 H132737 2.467 10.563 22.129 -0.4896 -1.0676 1.7751 +26038TIP3 H232738 2.548 10.442 22.086 0.5628 -0.4383 1.9547 +26039TIP3 OH232739 6.444 6.720 20.058 0.1339 -0.1519 -0.5247 +26039TIP3 H132740 6.430 6.780 19.985 -0.8395 2.7368 1.8483 +26039TIP3 H232741 6.366 6.729 20.112 0.0539 -3.4788 0.1525 +26040TIP3 OH232742 8.804 5.866 1.600 0.3820 -0.4649 -0.2121 +26040TIP3 H132743 8.793 5.780 1.640 -0.6953 -0.3253 -0.1877 +26040TIP3 H232744 8.829 5.923 1.673 0.2919 -0.5890 -0.0833 +26041TIP3 OH232745 8.831 1.244 3.026 0.6280 0.6384 0.3704 +26041TIP3 H132746 8.802 1.206 3.109 1.7369 0.2287 0.5909 +26041TIP3 H232747 8.799 1.184 2.959 2.4033 -0.8065 0.7143 +26042TIP3 OH232748 10.716 10.815 20.037 -0.0729 0.3946 -0.3235 +26042TIP3 H132749 10.684 10.734 19.999 -0.1307 0.5379 -0.5857 +26042TIP3 H232750 10.737 10.793 20.127 0.4655 -0.0541 -0.5498 +26043TIP3 OH232751 1.190 6.001 0.046 -0.1735 0.3241 0.1648 +26043TIP3 H132752 1.129 6.050 0.100 0.3288 1.7686 -0.5348 +26043TIP3 H232753 1.170 5.909 0.064 -0.8561 0.7735 1.8214 +26044TIP3 OH232754 2.727 7.060 21.402 -0.1478 -0.1374 -0.6141 +26044TIP3 H132755 2.674 7.127 21.358 -1.2268 -0.9983 -0.6541 +26044TIP3 H232756 2.666 7.016 21.461 -0.1596 -2.8222 -2.4475 +26045TIP3 OH232757 5.853 11.588 0.612 0.6334 -0.1671 0.4335 +26045TIP3 H132758 5.786 11.613 0.549 1.2479 1.0728 0.2399 +26045TIP3 H232759 5.886 11.504 0.580 0.7705 0.3226 -0.7802 +26046TIP3 OH232760 2.273 10.808 1.821 0.0408 -0.3773 0.0115 +26046TIP3 H132761 2.202 10.759 1.780 0.9682 -0.0503 -2.0927 +26046TIP3 H232762 2.282 10.887 1.768 -0.3965 1.4193 2.4053 +26047TIP3 OH232763 0.184 8.404 2.429 0.0236 -0.4731 0.5079 +26047TIP3 H132764 0.262 8.460 2.429 0.6226 -1.2795 1.6518 +26047TIP3 H232765 0.186 8.359 2.513 -2.0419 -0.0431 0.8488 +26048TIP3 OH232766 10.367 9.732 19.078 -0.0516 -0.3706 -0.1158 +26048TIP3 H132767 10.417 9.769 19.005 3.6526 -2.5661 1.0138 +26048TIP3 H232768 10.358 9.639 19.056 -2.9088 -0.2743 0.2599 +26049TIP3 OH232769 0.864 5.574 19.571 0.7363 -0.1615 -0.7714 +26049TIP3 H132770 0.853 5.553 19.478 2.3623 2.4651 -1.6626 +26049TIP3 H232771 0.934 5.639 19.573 -1.0348 1.9052 2.0234 +26050TIP3 OH232772 2.753 3.978 2.015 -0.3649 0.3065 -0.1609 +26050TIP3 H132773 2.721 3.939 2.096 3.9546 -0.1195 1.5993 +26050TIP3 H232774 2.738 4.072 2.027 0.2686 0.2595 1.2050 +26051TIP3 OH232775 6.772 4.619 20.914 0.0890 -0.1355 -0.2212 +26051TIP3 H132776 6.807 4.541 20.871 -1.1860 -0.8807 0.0224 +26051TIP3 H232777 6.775 4.687 20.847 0.1814 -0.6881 -0.7932 +26052TIP3 OH232778 0.248 1.664 1.805 0.8750 -0.2486 0.0004 +26052TIP3 H132779 0.320 1.727 1.815 1.1828 -0.1998 -2.0692 +26052TIP3 H232780 0.189 1.706 1.743 0.5313 -1.5414 -0.5562 +26053TIP3 OH232781 7.590 6.990 20.252 -0.1481 -0.5206 0.0292 +26053TIP3 H132782 7.654 7.031 20.310 -0.0760 0.3683 -0.6550 +26053TIP3 H232783 7.571 6.906 20.293 0.1143 -0.0360 1.1860 +26054TIP3 OH232784 2.379 10.196 22.143 0.1743 -0.2716 0.6542 +26054TIP3 H132785 2.318 10.239 22.082 0.7167 -0.9064 -0.3718 +26054TIP3 H232786 2.465 10.216 22.106 0.5650 0.0834 1.7358 +26055TIP3 OH232787 1.972 5.562 22.074 0.1787 -0.0949 0.5695 +26055TIP3 H132788 2.056 5.578 22.031 -0.1833 -2.0694 -1.0597 +26055TIP3 H232789 1.971 5.621 22.148 2.1277 1.4419 -0.5282 +26056TIP3 OH232790 6.605 0.154 21.665 -0.3770 -0.3350 -0.0321 +26056TIP3 H132791 6.535 0.119 21.610 -1.4050 -1.7701 2.0676 +26056TIP3 H232792 6.560 0.201 21.735 0.7433 -1.0966 1.2518 +26057TIP3 OH232793 10.510 1.177 18.496 0.2197 -0.2800 -0.2743 +26057TIP3 H132794 10.455 1.191 18.418 2.2519 0.0584 -1.7244 +26057TIP3 H232795 10.499 1.084 18.516 -1.0345 -0.1732 -0.3843 +26058TIP3 OH232796 11.533 10.372 1.453 0.3570 -0.6177 -0.0646 +26058TIP3 H132797 11.609 10.430 1.449 1.6960 -2.2473 0.4300 +26058TIP3 H232798 11.471 10.417 1.511 1.9065 -0.2866 1.3867 +26059TIP3 OH232799 10.589 6.405 19.276 0.1441 0.2947 0.3912 +26059TIP3 H132800 10.588 6.335 19.342 1.2225 0.4912 0.6250 +26059TIP3 H232801 10.624 6.363 19.197 -0.8989 0.1278 0.0007 +26060TIP3 OH232802 9.356 8.240 2.984 0.3258 -0.0373 0.0854 +26060TIP3 H132803 9.391 8.155 2.956 0.6737 -0.0413 0.5212 +26060TIP3 H232804 9.261 8.227 2.986 0.3713 -0.3876 0.0458 +26061TIP3 OH232805 0.025 0.194 19.551 0.3389 -0.1716 -0.6999 +26061TIP3 H132806 -0.062 0.200 19.591 0.9051 -0.1205 0.5438 +26061TIP3 H232807 0.082 0.243 19.609 1.5069 -1.6057 -0.5788 +26062TIP3 OH232808 4.254 3.090 19.618 -0.2757 -0.5512 -0.4120 +26062TIP3 H132809 4.195 3.164 19.601 -0.1325 -0.4300 -0.3811 +26062TIP3 H232810 4.254 3.081 19.713 1.9935 1.2985 -0.1499 +26063TIP3 OH232811 1.099 0.309 18.587 0.1352 0.0320 0.0638 +26063TIP3 H132812 1.012 0.273 18.601 0.1996 -0.6222 -1.1265 +26063TIP3 H232813 1.156 0.233 18.582 0.4729 0.3423 -1.0970 +26064TIP3 OH232814 10.338 0.435 20.696 -0.4387 -0.0107 0.2509 +26064TIP3 H132815 10.392 0.388 20.759 -1.1857 -0.4697 0.5600 +26064TIP3 H232816 10.401 0.475 20.636 0.2426 -0.5906 0.5593 +26065TIP3 OH232817 10.499 7.178 1.719 0.2076 -0.4570 0.0524 +26065TIP3 H132818 10.565 7.192 1.652 -1.6140 -1.0169 -1.9793 +26065TIP3 H232819 10.515 7.089 1.750 -0.0136 -0.8644 -0.9669 +26066TIP3 OH232820 3.279 3.629 1.339 0.3330 0.0029 0.3897 +26066TIP3 H132821 3.239 3.714 1.321 2.5803 0.8229 -1.1356 +26066TIP3 H232822 3.205 3.569 1.346 -1.3403 2.0461 1.6085 +26067TIP3 OH232823 1.016 11.283 4.089 0.2418 -0.4331 0.4793 +26067TIP3 H132824 0.973 11.368 4.074 0.7460 -0.1182 0.7994 +26067TIP3 H232825 1.104 11.293 4.054 0.2366 -0.8994 0.3225 +26068TIP3 OH232826 6.627 2.109 20.073 -0.2628 -0.2180 -0.0897 +26068TIP3 H132827 6.602 2.122 19.982 0.1895 2.7791 0.1169 +26068TIP3 H232828 6.723 2.110 20.072 -0.2415 -0.7764 0.3819 +26069TIP3 OH232829 4.668 3.025 0.537 -0.0058 -0.6899 0.4053 +26069TIP3 H132830 4.620 3.087 0.593 0.0541 1.9405 -2.2110 +26069TIP3 H232831 4.600 2.983 0.484 0.2106 -0.0767 -0.3792 +26070TIP3 OH232832 3.351 0.512 19.643 -0.1752 -0.6005 -0.1401 +26070TIP3 H132833 3.307 0.582 19.691 -2.3953 0.2398 -3.0721 +26070TIP3 H232834 3.318 0.431 19.683 -0.7738 0.0503 0.7217 +26071TIP3 OH232835 4.502 11.304 2.397 0.2625 0.2316 -0.4499 +26071TIP3 H132836 4.492 11.213 2.368 1.0169 0.5496 -1.8057 +26071TIP3 H232837 4.559 11.298 2.474 -0.1510 -0.4882 -0.1893 +26072TIP3 OH232838 8.786 0.898 2.180 0.4341 0.2942 -0.2583 +26072TIP3 H132839 8.820 0.824 2.230 -0.1254 -0.9991 -1.6900 +26072TIP3 H232840 8.806 0.975 2.233 0.1212 -0.9605 1.7744 +26073TIP3 OH232841 10.964 5.030 3.093 0.0161 0.1720 -0.0254 +26073TIP3 H132842 11.051 5.021 3.131 0.3838 0.5146 -0.7792 +26073TIP3 H232843 10.978 5.022 2.999 -0.8203 -0.1526 -0.1321 +26074TIP3 OH232844 10.805 3.551 2.689 0.2025 -0.3763 -0.1703 +26074TIP3 H132845 10.894 3.567 2.658 0.1285 -0.7887 -0.6014 +26074TIP3 H232846 10.813 3.478 2.750 0.0953 -0.6998 -0.5441 +26075TIP3 OH232847 6.971 9.114 2.584 0.3627 0.7765 -0.1282 +26075TIP3 H132848 6.925 9.192 2.554 0.7981 1.7884 1.6869 +26075TIP3 H232849 6.909 9.042 2.568 -1.0510 1.8280 0.4322 +26076TIP3 OH232850 1.390 1.803 0.068 0.1425 -0.1814 0.0063 +26076TIP3 H132851 1.404 1.846 0.153 0.0239 -1.3749 0.6626 +26076TIP3 H232852 1.326 1.859 0.023 0.0204 0.3507 0.8064 +26077TIP3 OH232853 7.334 5.724 0.620 0.2870 -0.1524 -0.6274 +26077TIP3 H132854 7.364 5.809 0.651 2.1037 -0.4410 -1.4782 +26077TIP3 H232855 7.298 5.742 0.533 1.1816 -0.3167 -1.0412 +26078TIP3 OH232856 8.393 2.416 2.050 0.3906 -0.3235 -0.3427 +26078TIP3 H132857 8.380 2.443 1.959 1.6374 -2.1135 -1.1051 +26078TIP3 H232858 8.465 2.354 2.046 0.0887 -0.8658 1.8120 +26079TIP3 OH232859 8.240 8.117 22.344 -0.1998 -0.2759 0.0099 +26079TIP3 H132860 8.317 8.166 22.370 -0.2618 0.6733 -1.4537 +26079TIP3 H232861 8.274 8.047 22.288 -0.3899 0.2955 -0.8432 +26080TIP3 OH232862 6.563 6.734 2.929 0.1532 -0.0162 0.2621 +26080TIP3 H132863 6.626 6.806 2.936 -0.3611 0.3762 0.9698 +26080TIP3 H232864 6.593 6.683 2.854 0.6215 0.8394 -0.1446 +26081TIP3 OH232865 9.200 8.439 21.592 -0.6209 -0.3544 0.5184 +26081TIP3 H132866 9.288 8.416 21.623 -0.6088 -0.1000 0.6781 +26081TIP3 H232867 9.207 8.532 21.570 -0.0542 -0.9400 -2.2128 +26082TIP3 OH232868 5.824 11.592 0.889 0.0375 -0.0470 -0.5975 +26082TIP3 H132869 5.815 11.584 0.794 0.0260 1.1948 -0.7207 +26082TIP3 H232870 5.880 11.519 0.914 1.8323 0.7939 -1.8661 +26083TIP3 OH232871 4.102 6.494 2.493 0.3836 -0.0023 -0.1384 +26083TIP3 H132872 4.128 6.411 2.454 -0.0509 -0.6967 1.0121 +26083TIP3 H232873 4.145 6.560 2.439 1.0898 -0.9831 -0.8107 +26084TIP3 OH232874 0.307 10.111 0.503 -0.2889 -0.3976 0.1920 +26084TIP3 H132875 0.375 10.115 0.571 0.5698 -0.0563 -0.6655 +26084TIP3 H232876 0.355 10.093 0.422 -1.1793 0.3266 -0.5128 +26085TIP3 OH232877 8.488 2.038 2.620 -0.4792 -0.0118 -0.0479 +26085TIP3 H132878 8.474 2.124 2.581 0.7084 -0.5197 -1.7161 +26085TIP3 H232879 8.583 2.025 2.618 -0.2982 -0.0011 3.3440 +26086TIP3 OH232880 9.175 1.829 20.154 -0.0838 0.3002 -0.1758 +26086TIP3 H132881 9.173 1.917 20.115 -1.0748 0.2744 -0.2057 +26086TIP3 H232882 9.261 1.795 20.131 1.3464 2.2054 1.9601 +26087TIP3 OH232883 3.056 3.023 0.429 -0.1404 -0.1434 -0.5990 +26087TIP3 H132884 3.043 2.972 0.349 0.8444 -1.0182 -0.2348 +26087TIP3 H232885 3.066 3.113 0.399 -0.7738 -0.3207 -1.3658 +26088TIP3 OH232886 2.698 9.074 2.594 0.2223 0.0056 0.5087 +26088TIP3 H132887 2.660 9.162 2.590 1.0772 0.4327 1.2230 +26088TIP3 H232888 2.623 9.016 2.606 -0.3654 0.6194 -0.0973 +26089TIP3 OH232889 4.412 6.066 19.694 -0.6130 -0.2419 0.5251 +26089TIP3 H132890 4.336 6.112 19.729 -0.9100 -0.9252 0.7918 +26089TIP3 H232891 4.396 5.973 19.714 -0.7271 -0.6524 -1.2882 +26090TIP3 OH232892 2.690 10.677 2.028 -0.1858 0.3716 -0.0639 +26090TIP3 H132893 2.681 10.758 1.977 -0.5579 -0.1299 -0.8063 +26090TIP3 H232894 2.723 10.706 2.113 -0.1712 1.2895 -0.3732 +26091TIP3 OH232895 6.220 0.788 21.955 0.0045 0.1507 0.7232 +26091TIP3 H132896 6.288 0.760 22.016 -0.1088 0.6077 1.0577 +26091TIP3 H232897 6.139 0.789 22.007 -0.4848 -1.4452 0.0814 +26092TIP3 OH232898 9.670 6.084 0.599 0.2261 -0.6910 0.1229 +26092TIP3 H132899 9.758 6.061 0.629 -0.7343 -2.6243 1.7206 +26092TIP3 H232900 9.665 6.179 0.609 2.2899 -0.4634 -0.5536 +26093TIP3 OH232901 4.183 4.564 1.348 -0.0153 -0.5324 0.0600 +26093TIP3 H132902 4.209 4.497 1.285 0.0094 -0.4111 -0.0610 +26093TIP3 H232903 4.089 4.551 1.360 -0.0892 -0.3235 -0.2829 +26094TIP3 OH232904 3.659 2.013 2.727 -0.0199 -0.4092 -0.1251 +26094TIP3 H132905 3.637 1.920 2.717 -1.4113 -0.0778 -0.3286 +26094TIP3 H232906 3.647 2.050 2.639 0.9210 -0.1052 -0.1339 +26095TIP3 OH232907 2.244 3.179 3.855 0.5076 0.2274 0.4655 +26095TIP3 H132908 2.300 3.126 3.798 -1.3553 -0.1185 -1.1565 +26095TIP3 H232909 2.217 3.119 3.925 1.1831 0.0612 0.5916 +26096TIP3 OH232910 5.076 10.970 2.633 -0.0967 -0.3731 0.6695 +26096TIP3 H132911 5.030 11.042 2.676 0.0718 2.6797 -3.5524 +26096TIP3 H232912 5.167 11.001 2.626 0.1949 -1.3985 -0.4041 +26097TIP3 OH232913 3.815 3.135 0.697 0.1899 -0.2501 0.3287 +26097TIP3 H132914 3.738 3.128 0.641 -1.6546 1.6926 2.3780 +26097TIP3 H232915 3.829 3.047 0.730 0.3885 -1.1154 -1.9050 +26098TIP3 OH232916 8.354 5.847 21.683 -0.6954 -0.0903 0.0568 +26098TIP3 H132917 8.323 5.887 21.602 0.0891 1.5384 0.5179 +26098TIP3 H232918 8.277 5.803 21.719 -1.4530 0.5079 -0.7802 +26099TIP3 OH232919 9.988 6.699 19.817 0.3343 0.4388 0.0383 +26099TIP3 H132920 9.938 6.752 19.880 0.2213 0.8082 -0.3540 +26099TIP3 H232921 9.921 6.648 19.771 0.1339 1.9558 -1.4563 +26100TIP3 OH232922 0.408 3.750 20.688 0.1782 -0.2118 0.4929 +26100TIP3 H132923 0.387 3.668 20.644 1.3710 0.8516 -2.2892 +26100TIP3 H232924 0.502 3.760 20.678 0.1249 1.2921 1.1425 +26101TIP3 OH232925 6.970 9.572 22.205 -0.2835 -0.0475 -0.0870 +26101TIP3 H132926 6.988 9.519 22.127 -0.1607 -0.4014 0.1765 +26101TIP3 H232927 6.879 9.601 22.194 0.6700 2.5752 -1.9060 +26102TIP3 OH232928 11.073 1.577 1.613 0.7389 0.1821 0.2598 +26102TIP3 H132929 11.080 1.595 1.706 3.0534 1.4753 -0.0902 +26102TIP3 H232930 11.086 1.662 1.571 -0.2841 -0.3699 -1.2514 +26103TIP3 OH232931 1.982 3.239 20.558 -0.1207 0.0555 -0.2085 +26103TIP3 H132932 1.998 3.304 20.627 -0.3403 2.1349 -2.0126 +26103TIP3 H232933 2.067 3.196 20.545 0.1981 0.4304 0.5645 +26104TIP3 OH232934 7.915 10.724 3.313 -0.0155 -0.1195 0.2797 +26104TIP3 H132935 7.976 10.731 3.386 1.3184 -4.3496 -0.1226 +26104TIP3 H232936 7.836 10.685 3.350 -0.4792 0.4651 -0.0708 +26105TIP3 OH232937 1.184 6.904 1.655 0.6479 -0.3359 -0.1874 +26105TIP3 H132938 1.093 6.929 1.675 1.4685 0.5542 3.0378 +26105TIP3 H232939 1.178 6.812 1.632 -1.1304 -0.1718 -0.5737 +26106TIP3 OH232940 5.214 5.616 19.723 -0.1398 -0.4553 -0.6115 +26106TIP3 H132941 5.257 5.544 19.677 0.4401 -0.5051 -0.0050 +26106TIP3 H232942 5.122 5.592 19.725 -0.2379 -0.3020 -2.0266 +26107TIP3 OH232943 6.299 7.814 1.284 -0.3094 -0.1900 -0.0110 +26107TIP3 H132944 6.347 7.765 1.217 -0.9793 1.1146 -1.5230 +26107TIP3 H232945 6.356 7.888 1.305 0.6987 -1.5334 2.2548 +26108TIP3 OH232946 1.085 4.555 0.804 0.4576 -0.8378 -0.1149 +26108TIP3 H132947 1.150 4.622 0.782 -0.9965 0.5005 -0.5587 +26108TIP3 H232948 1.133 4.491 0.857 1.9251 0.5407 0.3027 +26109TIP3 OH232949 10.117 9.048 0.919 0.2054 -0.3414 0.4068 +26109TIP3 H132950 10.185 9.018 0.980 -0.7563 0.3639 1.9045 +26109TIP3 H232951 10.047 9.080 0.976 -1.9399 -2.1505 -1.0101 +26110TIP3 OH232952 5.427 2.060 20.329 -0.4267 -0.2796 0.2259 +26110TIP3 H132953 5.371 1.996 20.285 0.4320 -2.5366 2.1846 +26110TIP3 H232954 5.510 2.058 20.280 -0.2724 -1.0142 0.5000 +26111TIP3 OH232955 0.528 10.021 19.465 0.7024 -0.3752 0.7247 +26111TIP3 H132956 0.540 10.085 19.535 1.4162 -1.9830 2.1467 +26111TIP3 H232957 0.443 9.980 19.484 -0.6437 1.2961 -1.2221 +26112TIP3 OH232958 4.886 6.790 21.427 0.0467 -0.1931 -0.3172 +26112TIP3 H132959 4.918 6.702 21.446 2.7352 0.7612 0.1800 +26112TIP3 H232960 4.965 6.839 21.403 -1.2290 2.2278 0.0559 +26113TIP3 OH232961 0.921 9.411 0.471 0.2471 0.3884 -0.7219 +26113TIP3 H132962 1.002 9.448 0.437 -0.4247 1.4287 -1.2448 +26113TIP3 H232963 0.898 9.468 0.545 0.6464 -0.6652 0.2464 +26114TIP3 OH232964 3.483 4.803 0.576 0.1529 0.2270 -0.0482 +26114TIP3 H132965 3.522 4.716 0.586 -0.7675 -0.2196 -0.2099 +26114TIP3 H232966 3.398 4.796 0.621 0.1837 1.1255 0.1692 +26115TIP3 OH232967 11.072 7.517 22.443 -0.1961 0.7521 0.5233 +26115TIP3 H132968 11.056 7.609 22.466 -2.1237 0.2079 1.6370 +26115TIP3 H232969 11.045 7.468 22.520 2.1779 -0.7243 0.5078 +26116TIP3 OH232970 6.581 1.488 22.362 0.3551 0.1998 -0.3300 +26116TIP3 H132971 6.654 1.541 22.331 0.7965 -1.4316 -2.3538 +26116TIP3 H232972 6.564 1.427 22.290 -0.9185 -1.5699 1.3571 +26117TIP3 OH232973 3.249 3.724 3.431 -0.3110 -0.3424 -0.2688 +26117TIP3 H132974 3.229 3.798 3.373 -2.0082 -0.8040 -0.3366 +26117TIP3 H232975 3.200 3.742 3.511 0.7137 -0.5253 0.4266 +26118TIP3 OH232976 9.248 4.285 21.210 0.0983 -0.5437 -0.3636 +26118TIP3 H132977 9.328 4.316 21.251 0.8261 -1.6865 -0.8934 +26118TIP3 H232978 9.277 4.238 21.132 -1.0442 -1.5524 -0.2037 +26119TIP3 OH232979 3.462 10.813 18.951 -0.2640 -0.2701 0.0638 +26119TIP3 H132980 3.524 10.750 18.915 1.0408 -0.3504 2.2945 +26119TIP3 H232981 3.507 10.851 19.026 -0.9276 3.4206 -1.1888 +26120TIP3 OH232982 0.159 7.125 19.513 0.6011 0.2192 -0.1204 +26120TIP3 H132983 0.143 7.079 19.430 -0.6872 0.2618 0.0881 +26120TIP3 H232984 0.240 7.085 19.547 1.2009 0.2727 -1.4345 +26121TIP3 OH232985 8.137 0.724 20.075 -0.3133 -0.5086 0.1439 +26121TIP3 H132986 8.067 0.784 20.050 -0.0288 -0.1350 0.2443 +26121TIP3 H232987 8.147 0.736 20.169 0.9100 0.5498 -0.1017 +26122TIP3 OH232988 11.508 2.095 -0.001 -0.3134 -0.6338 -1.2394 +26122TIP3 H132989 11.412 2.098 -0.008 -0.5237 -0.1277 1.0295 +26122TIP3 H232990 11.525 2.011 0.043 -0.0343 0.6604 1.3088 +26123TIP3 OH232991 8.965 3.563 19.475 0.3761 -0.1684 0.0177 +26123TIP3 H132992 8.981 3.647 19.431 1.8947 -0.7150 -0.5195 +26123TIP3 H232993 8.871 3.548 19.465 0.2439 1.0212 -0.6783 +26124TIP3 OH232994 6.501 10.368 22.317 -0.6102 0.3799 -0.2610 +26124TIP3 H132995 6.579 10.313 22.328 -1.2350 -0.2211 1.5019 +26124TIP3 H232996 6.457 10.333 22.240 -0.5699 -1.1018 0.3610 +26125TIP3 OH232997 10.465 1.332 1.237 0.4606 -0.3693 0.4704 +26125TIP3 H132998 10.453 1.391 1.311 -2.2978 -1.9415 1.3974 +26125TIP3 H232999 10.479 1.246 1.277 -1.5587 -1.3336 -0.7611 +26126TIP3 OH233000 1.032 7.159 2.326 0.3833 0.1156 0.2951 +26126TIP3 H133001 0.994 7.194 2.407 -0.4046 2.4436 -0.9780 +26126TIP3 H233002 1.127 7.161 2.341 0.2368 -2.3629 2.1953 +26127TIP3 OH233003 4.996 3.959 4.151 0.1609 -0.1375 0.0798 +26127TIP3 H133004 4.931 4.021 4.116 -0.2585 -0.0374 1.0104 +26127TIP3 H233005 5.076 4.011 4.161 -0.5419 0.6372 2.0990 +26128TIP3 OH233006 3.378 9.397 2.777 0.6533 -0.3978 -0.2881 +26128TIP3 H133007 3.300 9.451 2.763 0.5963 -0.3082 0.3587 +26128TIP3 H233008 3.441 9.456 2.819 0.7253 -0.7249 0.0730 +26129TIP3 OH233009 4.782 0.726 1.281 -0.2825 0.8991 -0.1519 +26129TIP3 H133010 4.719 0.696 1.215 -0.7289 2.4133 -0.4548 +26129TIP3 H233011 4.860 0.748 1.230 0.4446 -0.7113 0.1929 +26130TIP3 OH233012 7.080 6.789 2.313 0.5672 0.3836 -0.1701 +26130TIP3 H133013 7.171 6.788 2.285 0.1363 0.6619 -1.6588 +26130TIP3 H233014 7.078 6.846 2.390 1.5858 0.6301 -0.3249 +26131TIP3 OH233015 7.965 8.812 19.644 0.2223 0.0155 -0.0760 +26131TIP3 H133016 7.947 8.758 19.567 2.3757 1.7936 -1.9971 +26131TIP3 H233017 7.973 8.750 19.716 -0.1505 -1.9074 -1.6076 +26132TIP3 OH233018 11.029 0.800 3.705 -0.0292 -0.4942 0.5710 +26132TIP3 H133019 11.052 0.864 3.773 -0.0804 -1.1760 1.2427 +26132TIP3 H233020 10.962 0.844 3.653 0.1557 0.1177 0.8320 +26133TIP3 OH233021 9.492 5.047 2.047 -0.5855 -0.6423 -0.1807 +26133TIP3 H133022 9.398 5.035 2.058 -0.5115 -1.0595 0.0213 +26133TIP3 H233023 9.530 4.964 2.077 -0.0048 0.2770 1.7612 +26134TIP3 OH233024 1.012 3.620 21.500 -0.1399 0.5377 0.9322 +26134TIP3 H133025 1.096 3.637 21.459 0.8452 -0.8927 2.2596 +26134TIP3 H233026 0.950 3.674 21.451 1.4715 1.3381 -0.3077 +26135TIP3 OH233027 3.148 10.991 21.321 -0.2647 0.9056 0.0470 +26135TIP3 H133028 3.173 11.003 21.413 -1.9585 -1.0597 0.8453 +26135TIP3 H233029 3.082 11.059 21.306 -0.8364 0.5089 0.6749 +26136TIP3 OH233030 3.878 7.413 0.893 0.1162 -0.0451 0.4040 +26136TIP3 H133031 3.818 7.357 0.843 0.4505 -0.4187 0.4146 +26136TIP3 H233032 3.834 7.498 0.896 -0.6790 -0.4583 0.9010 +26137TIP3 OH233033 1.515 4.143 2.766 -0.1153 0.3415 -0.8659 +26137TIP3 H133034 1.487 4.103 2.848 -0.0093 1.8449 -0.0667 +26137TIP3 H233035 1.603 4.109 2.752 0.5893 1.4754 0.6218 +26138TIP3 OH233036 10.475 4.033 1.170 0.3850 0.6625 -0.1865 +26138TIP3 H133037 10.400 4.024 1.229 0.2946 2.2193 -0.0101 +26138TIP3 H233038 10.441 4.007 1.084 0.2028 -0.5339 0.2325 +26139TIP3 OH233039 0.198 0.748 2.079 -0.0463 0.0631 -0.0875 +26139TIP3 H133040 0.222 0.742 1.986 -1.6986 0.9332 -0.6055 +26139TIP3 H233041 0.226 0.664 2.116 1.8278 0.2087 -1.0600 +26140TIP3 OH233042 9.435 3.791 22.265 -0.5492 0.5281 -0.1643 +26140TIP3 H133043 9.387 3.853 22.319 -0.5515 0.3910 -0.0093 +26140TIP3 H233044 9.527 3.809 22.284 -0.5337 0.8292 -0.5059 +26141TIP3 OH233045 5.323 11.213 20.141 -0.2634 0.3266 0.2119 +26141TIP3 H133046 5.245 11.221 20.086 -1.6758 0.5146 2.1444 +26141TIP3 H233047 5.387 11.271 20.100 -0.6856 -0.7597 -2.1094 +26142TIP3 OH233048 10.937 3.334 3.349 -0.2802 -0.3434 0.9524 +26142TIP3 H133049 10.923 3.267 3.282 -0.4672 1.4861 -0.9214 +26142TIP3 H233050 10.849 3.359 3.377 -0.5514 2.2853 -1.7415 +26143TIP3 OH233051 7.921 10.370 3.108 0.0598 0.1308 0.4078 +26143TIP3 H133052 7.942 10.307 3.039 0.1649 1.5783 -0.9595 +26143TIP3 H233053 7.863 10.433 3.065 0.5041 1.3319 1.5222 +26144TIP3 OH233054 10.581 2.406 3.079 0.4618 -0.0871 0.0558 +26144TIP3 H133055 10.586 2.321 3.123 -0.9968 0.2399 0.9092 +26144TIP3 H233056 10.608 2.469 3.146 -1.0545 0.3493 0.2907 +26145TIP3 OH233057 2.295 4.714 18.947 0.3321 0.3292 -0.1014 +26145TIP3 H133058 2.341 4.656 18.887 -0.5258 -0.5480 0.0737 +26145TIP3 H233059 2.209 4.674 18.960 0.3437 0.6954 1.3893 +26146TIP3 OH233060 3.217 10.704 21.974 0.0490 -0.0362 -0.2345 +26146TIP3 H133061 3.178 10.626 21.934 -0.4003 -0.7074 1.4352 +26146TIP3 H233062 3.250 10.674 22.058 -1.1662 1.8094 0.9852 +26147TIP3 OH233063 9.644 7.558 19.906 0.5079 -0.2672 0.1664 +26147TIP3 H133064 9.692 7.475 19.913 -0.2868 -0.7400 0.1119 +26147TIP3 H233065 9.566 7.537 19.855 1.2526 0.9600 -1.5505 +26148TIP3 OH233066 9.459 9.479 20.314 -0.1643 -0.1486 -0.3495 +26148TIP3 H133067 9.496 9.414 20.254 0.8742 -0.2163 0.3378 +26148TIP3 H233068 9.524 9.487 20.384 -1.3233 -0.0469 0.7600 +26149TIP3 OH233069 10.007 2.784 2.609 0.4129 -0.7058 -0.4815 +26149TIP3 H133070 10.045 2.787 2.521 2.1871 -0.1365 0.2464 +26149TIP3 H233071 9.924 2.830 2.602 2.0637 2.4005 -1.1997 +26150TIP3 OH233072 10.720 2.177 2.440 -0.1114 0.3563 -0.3963 +26150TIP3 H133073 10.799 2.124 2.429 -0.4562 0.3932 -4.8130 +26150TIP3 H233074 10.752 2.264 2.462 0.8677 -0.2693 0.7208 +26151TIP3 OH233075 10.949 10.061 20.293 -0.8542 0.2970 0.0701 +26151TIP3 H133076 10.893 10.074 20.217 -0.7668 1.1489 0.1381 +26151TIP3 H233077 10.913 10.120 20.360 1.6218 2.9791 -0.7040 +26152TIP3 OH233078 3.586 9.338 0.488 0.4486 -0.6634 0.5166 +26152TIP3 H133079 3.671 9.295 0.487 -0.0433 -1.6728 -0.2306 +26152TIP3 H233080 3.606 9.431 0.476 1.4296 -0.9123 0.0957 +26153TIP3 OH233081 8.189 4.676 22.105 0.1799 0.2142 -0.3805 +26153TIP3 H133082 8.231 4.719 22.180 -0.0827 0.1824 -0.2144 +26153TIP3 H233083 8.095 4.682 22.123 0.1459 -0.7090 -0.1995 +26154TIP3 OH233084 1.332 5.698 1.377 -0.2867 0.7304 -0.0478 +26154TIP3 H133085 1.323 5.611 1.338 -1.1567 1.1966 -0.9183 +26154TIP3 H233086 1.423 5.701 1.408 -0.6294 -1.0201 1.3354 +26155TIP3 OH233087 0.575 9.666 20.524 0.0376 -0.5386 -0.0920 +26155TIP3 H133088 0.512 9.723 20.479 1.1134 0.7235 -0.0693 +26155TIP3 H233089 0.590 9.710 20.608 2.4640 0.3477 -0.8981 +26156TIP3 OH233090 7.371 4.228 22.313 0.0943 -0.5547 0.3607 +26156TIP3 H133091 7.310 4.300 22.327 0.9110 0.0655 0.8479 +26156TIP3 H233092 7.458 4.269 22.317 0.5389 -1.2522 -1.2007 +26157TIP3 OH233093 2.063 2.039 20.826 0.0841 0.3585 0.1243 +26157TIP3 H133094 2.074 2.000 20.913 -0.8933 -0.8743 -0.2735 +26157TIP3 H233095 2.137 2.006 20.775 0.8394 1.3411 0.5504 +26158TIP3 OH233096 0.340 0.722 21.877 0.1736 0.4181 -0.0938 +26158TIP3 H133097 0.384 0.785 21.821 -0.1900 1.6982 0.9887 +26158TIP3 H233098 0.271 0.684 21.822 -0.1576 1.6185 -0.5411 +26159TIP3 OH233099 1.815 5.403 20.585 0.4489 -0.0741 0.2295 +26159TIP3 H133100 1.761 5.456 20.644 -1.0479 0.4535 -1.5456 +26159TIP3 H233101 1.852 5.466 20.523 0.6624 -0.8013 -0.3929 +26160TIP3 OH233102 11.161 0.697 21.465 -0.5069 -0.3633 -0.3729 +26160TIP3 H133103 11.244 0.666 21.499 -0.3922 -0.1678 -0.4691 +26160TIP3 H233104 11.184 0.752 21.390 -0.6210 0.9552 0.5283 +26161TIP3 OH233105 10.268 5.710 3.049 -0.4917 0.0177 0.1392 +26161TIP3 H133106 10.353 5.727 3.009 -1.8621 0.5904 -2.8356 +26161TIP3 H233107 10.282 5.635 3.107 1.8027 -0.5924 -1.1139 +26162TIP3 OH233108 3.667 0.328 19.789 0.0776 -0.3222 -0.2081 +26162TIP3 H133109 3.690 0.416 19.760 1.4236 -1.2081 -2.0705 +26162TIP3 H233110 3.666 0.333 19.884 2.3091 1.2073 -0.2054 +26163TIP3 OH233111 6.793 2.543 22.303 0.5475 0.3757 0.1078 +26163TIP3 H133112 6.815 2.632 22.274 -0.1420 0.4390 -0.2388 +26163TIP3 H233113 6.863 2.489 22.266 0.3486 0.6257 -0.6601 +26164TIP3 OH233114 0.302 1.985 3.187 -0.3672 -0.4041 0.8269 +26164TIP3 H133115 0.222 1.994 3.238 -1.1410 0.1257 -0.4306 +26164TIP3 H233116 0.314 2.071 3.146 0.0724 -0.8915 -0.0899 +26165TIP3 OH233117 11.518 3.271 22.406 0.0587 0.2321 -0.1983 +26165TIP3 H133118 11.430 3.308 22.414 -0.6205 -1.6468 1.7756 +26165TIP3 H233119 11.518 3.229 22.320 -1.5598 -1.0791 0.3912 +26166TIP3 OH233120 1.203 5.927 1.321 -1.1341 0.2242 -0.0694 +26166TIP3 H133121 1.234 5.837 1.323 -1.4576 0.1202 1.1530 +26166TIP3 H233122 1.190 5.950 1.413 -2.6047 0.9665 -0.4286 +26167TIP3 OH233123 0.382 3.502 3.320 0.3678 -0.5787 -0.2649 +26167TIP3 H133124 0.425 3.441 3.260 0.7323 -0.0932 -0.4970 +26167TIP3 H233125 0.333 3.445 3.380 1.4954 -1.1436 0.1420 +26168TIP3 OH233126 1.976 2.482 0.070 0.0176 -0.2827 0.9133 +26168TIP3 H133127 2.032 2.455 -0.003 -1.6618 -0.0766 -0.5173 +26168TIP3 H233128 2.033 2.536 0.125 0.7611 1.6589 -1.5698 +26169TIP3 OH233129 8.824 1.218 19.641 0.1057 -0.2727 0.6971 +26169TIP3 H133130 8.784 1.178 19.564 0.4800 0.6039 0.0285 +26169TIP3 H233131 8.755 1.272 19.679 -0.7115 -2.2472 2.1708 +26170TIP3 OH233132 7.073 6.697 20.735 -0.4686 0.3366 0.1344 +26170TIP3 H133133 6.987 6.731 20.710 -0.1108 1.6919 0.6569 +26170TIP3 H233134 7.080 6.717 20.828 1.1950 2.1093 -0.2966 +26171TIP3 OH233135 10.920 8.315 2.992 0.0329 -0.0811 0.3472 +26171TIP3 H133136 10.829 8.287 3.003 0.4979 -2.3523 -1.0189 +26171TIP3 H233137 10.961 8.296 3.076 -0.0476 -2.1512 -0.0496 +26172TIP3 OH233138 7.884 4.069 0.212 -0.1356 -0.2376 0.2268 +26172TIP3 H133139 7.946 3.997 0.209 -0.1376 -0.2307 -2.3256 +26172TIP3 H233140 7.937 4.147 0.194 -0.3222 0.2964 1.8049 +26173TIP3 OH233141 10.012 0.786 22.128 0.1589 -0.3183 0.6118 +26173TIP3 H133142 10.063 0.736 22.191 3.3297 3.2850 1.2610 +26173TIP3 H233143 10.076 0.818 22.064 -1.8725 1.4260 -0.7173 +26174TIP3 OH233144 3.106 0.494 20.950 0.3976 -0.1566 -0.1591 +26174TIP3 H133145 3.094 0.400 20.960 -2.3823 0.2153 0.9993 +26174TIP3 H233146 3.083 0.530 21.036 5.0214 1.4620 0.6965 +26175TIP3 OH233147 10.686 5.872 21.778 -0.1507 -0.2158 0.2919 +26175TIP3 H133148 10.720 5.822 21.852 -1.6396 -1.7276 0.0183 +26175TIP3 H233149 10.755 5.867 21.712 -0.0150 -1.4317 0.4948 +26176TIP3 OH233150 9.915 0.126 21.893 -0.2309 0.5878 0.3098 +26176TIP3 H133151 9.995 0.084 21.861 -0.5924 -0.1983 0.4197 +26176TIP3 H233152 9.943 0.177 21.969 0.0335 -0.2884 0.8046 +26177TIP3 OH233153 7.934 10.235 1.986 0.6889 0.5346 0.0572 +26177TIP3 H133154 7.940 10.249 2.081 -0.2711 -0.7125 0.3423 +26177TIP3 H233155 7.890 10.313 1.953 1.2797 1.1062 0.5933 +26178TIP3 OH233156 3.509 11.356 19.294 0.2032 0.4735 -0.5711 +26178TIP3 H133157 3.511 11.284 19.231 -0.2480 -0.0828 0.0371 +26178TIP3 H233158 3.546 11.431 19.247 0.3402 -0.0636 -1.3252 +26179TIP3 OH233159 4.273 9.285 22.349 -0.0492 -0.9847 0.0184 +26179TIP3 H133160 4.326 9.224 22.298 -0.7713 -0.1090 -1.8858 +26179TIP3 H233161 4.183 9.253 22.340 -0.1693 -0.9131 0.9103 +26180TIP3 OH233162 1.396 8.079 0.227 -0.3174 0.1691 0.2387 +26180TIP3 H133163 1.483 8.052 0.254 -0.6437 -0.1284 1.0153 +26180TIP3 H233164 1.411 8.140 0.155 0.6183 1.7229 1.6813 +26181TIP3 OH233165 2.989 9.531 4.083 0.2000 0.5455 0.2400 +26181TIP3 H133166 3.041 9.582 4.021 0.4753 -2.6890 -2.5086 +26181TIP3 H233167 2.899 9.563 4.072 0.2005 -0.0928 -2.1507 +26182TIP3 OH233168 6.455 9.947 21.824 0.8325 0.0849 0.1540 +26182TIP3 H133169 6.450 9.877 21.758 -0.9454 1.5102 -1.3590 +26182TIP3 H233170 6.379 9.932 21.880 -0.3549 1.4651 -0.9904 +26183TIP3 OH233171 4.126 4.216 0.536 -0.2411 0.0824 0.1011 +26183TIP3 H133172 4.193 4.284 0.533 0.3472 -0.4639 0.4999 +26183TIP3 H233173 4.043 4.263 0.535 0.1631 0.8725 1.5014 +26184TIP3 OH233174 1.955 10.276 1.577 0.3165 0.4884 0.4588 +26184TIP3 H133175 2.033 10.241 1.620 -0.9837 -0.0207 2.5689 +26184TIP3 H233176 1.908 10.322 1.647 -2.3314 -1.0625 -0.1648 +26185TIP3 OH233177 1.380 0.520 0.116 0.1171 0.0270 0.0023 +26185TIP3 H133178 1.471 0.550 0.113 -0.3525 1.5444 -3.5268 +26185TIP3 H233179 1.328 0.601 0.113 -1.3409 -0.8824 -0.3526 +26186TIP3 OH233180 5.369 9.997 2.459 0.0107 -0.7170 -0.4973 +26186TIP3 H133181 5.393 9.918 2.508 -0.4339 -1.2372 -1.1195 +26186TIP3 H233182 5.323 9.965 2.382 0.8232 0.0889 -1.3465 +26187TIP3 OH233183 6.653 9.027 2.405 -0.1953 0.5330 0.2616 +26187TIP3 H133184 6.680 9.000 2.317 0.2095 -1.4159 0.9293 +26187TIP3 H233185 6.609 9.111 2.392 -2.1590 -0.7395 -2.1062 +26188TIP3 OH233186 4.994 10.789 1.005 -0.6084 -0.1874 0.8024 +26188TIP3 H133187 4.950 10.866 1.041 1.1526 1.7184 -0.8946 +26188TIP3 H233188 4.950 10.773 0.922 -0.5029 -0.6161 0.8258 +26189TIP3 OH233189 9.003 10.377 1.799 -0.1103 -0.1972 -0.2399 +26189TIP3 H133190 8.941 10.346 1.733 0.1189 -0.4834 -0.3241 +26189TIP3 H233191 9.010 10.471 1.783 -0.9774 -0.0570 0.1554 +26190TIP3 OH233192 6.570 0.551 21.762 -0.1820 -0.4699 -0.4922 +26190TIP3 H133193 6.489 0.502 21.774 0.2027 -1.3803 -1.4662 +26190TIP3 H233194 6.630 0.488 21.721 0.9464 0.2484 0.0013 +26191TIP3 OH233195 8.536 0.216 0.425 -0.5526 -0.3139 0.6792 +26191TIP3 H133196 8.547 0.303 0.464 0.8860 -0.9298 1.7632 +26191TIP3 H233197 8.529 0.232 0.331 3.3548 0.8491 0.4151 +26192TIP3 OH233198 4.506 3.621 4.098 0.0248 -0.0718 0.0789 +26192TIP3 H133199 4.465 3.537 4.079 -1.1354 1.0128 -2.6889 +26192TIP3 H233200 4.567 3.636 4.025 -0.2490 1.7349 0.1629 +26193TIP3 OH233201 4.555 5.405 3.534 0.4790 -0.8700 0.0702 +26193TIP3 H133202 4.647 5.429 3.522 0.4134 -0.2678 0.7072 +26193TIP3 H233203 4.554 5.355 3.616 0.2822 -1.1315 -0.0923 +26194TIP3 OH233204 11.180 5.986 19.645 -0.1319 -0.1790 0.2315 +26194TIP3 H133205 11.276 5.996 19.644 -0.2691 1.4691 -1.1602 +26194TIP3 H233206 11.164 5.900 19.607 0.7450 0.7435 -2.4394 +26195TIP3 OH233207 3.657 0.826 21.159 0.2240 0.2049 -0.5924 +26195TIP3 H133208 3.728 0.777 21.202 1.1136 1.2963 -0.7757 +26195TIP3 H233209 3.667 0.916 21.190 -1.2023 0.3570 -0.5013 +26196TIP3 OH233210 1.768 7.859 1.431 0.0740 -0.3694 -0.1242 +26196TIP3 H133211 1.698 7.800 1.457 -0.5132 -0.5935 -2.1054 +26196TIP3 H233212 1.768 7.927 1.499 -2.5358 0.0226 -0.4179 +26197TIP3 OH233213 0.632 1.115 1.616 0.1619 -0.2103 -0.0184 +26197TIP3 H133214 0.553 1.066 1.597 0.7969 -1.9636 1.6269 +26197TIP3 H233215 0.605 1.207 1.614 -1.8963 -0.7724 0.4969 +26198TIP3 OH233216 11.212 2.198 0.050 -0.3240 0.1300 -0.6248 +26198TIP3 H133217 11.137 2.236 0.095 0.8573 0.7653 0.9141 +26198TIP3 H233218 11.276 2.269 0.046 0.7526 -0.8071 -0.5240 +26199TIP3 OH233219 0.613 1.522 2.147 0.0888 -0.0180 0.5456 +26199TIP3 H133220 0.684 1.540 2.208 1.4620 -0.7318 -0.7665 +26199TIP3 H233221 0.647 1.454 2.089 -1.0766 0.7284 -1.1192 +26200TIP3 OH233222 3.181 1.996 20.891 0.0508 -0.6048 -0.2005 +26200TIP3 H133223 3.271 1.999 20.858 0.4238 -0.4605 0.7777 +26200TIP3 H233224 3.147 2.083 20.873 0.4490 -0.3357 0.2985 +26201TIP3 OH233225 3.270 1.896 20.040 0.2715 0.0942 0.2226 +26201TIP3 H133226 3.303 1.827 19.982 0.1449 -0.1491 0.4364 +26201TIP3 H233227 3.175 1.894 20.027 0.4214 1.8536 -1.5849 +26202TIP3 OH233228 11.240 6.065 1.657 0.3624 0.3698 -0.4226 +26202TIP3 H133229 11.306 6.062 1.587 -0.8214 -0.5071 -1.5546 +26202TIP3 H233230 11.226 6.159 1.673 0.4377 0.5957 -1.5911 +26203TIP3 OH233231 8.948 1.961 21.013 -0.1408 0.1257 0.0635 +26203TIP3 H133232 8.904 1.878 21.032 -2.5056 1.2406 -0.1753 +26203TIP3 H233233 8.995 1.982 21.093 -1.2043 -0.4608 0.8690 +26204TIP3 OH233234 3.680 9.577 22.533 0.4092 -0.4504 -0.0103 +26204TIP3 H133235 3.683 9.671 22.548 -0.0035 -0.0604 -2.0765 +26204TIP3 H233236 3.698 9.566 22.439 -1.2709 -2.2765 -0.2025 +26205TIP3 OH233237 3.271 6.161 2.299 0.1039 0.2764 0.1024 +26205TIP3 H133238 3.238 6.245 2.331 1.6841 1.2975 -0.8121 +26205TIP3 H233239 3.196 6.120 2.256 -0.6161 1.3463 0.3085 +26206TIP3 OH233240 0.949 5.582 3.635 -0.0753 0.2119 -0.1766 +26206TIP3 H133241 0.963 5.667 3.593 -0.1352 -0.5438 -1.7927 +26206TIP3 H233242 1.035 5.540 3.632 0.2641 0.6490 1.7463 +26207TIP3 OH233243 0.619 8.849 1.961 0.0279 -0.3871 0.2246 +26207TIP3 H133244 0.598 8.804 1.879 0.5555 -3.4236 1.6011 +26207TIP3 H233245 0.710 8.825 1.979 0.1106 0.7122 1.4042 +26208TIP3 OH233246 2.413 8.371 20.897 0.2989 0.2448 -0.1104 +26208TIP3 H133247 2.417 8.302 20.831 -1.9812 -0.8414 0.7648 +26208TIP3 H233248 2.435 8.326 20.979 1.4771 1.2159 0.1408 +26209TIP3 OH233249 8.043 8.246 3.342 0.0710 0.3675 -0.0938 +26209TIP3 H133250 8.058 8.340 3.352 -0.2016 0.6035 -1.6414 +26209TIP3 H233251 8.129 8.206 3.353 0.1682 0.7829 0.6950 +26210TIP3 OH233252 2.103 3.635 22.085 -0.5578 -0.3422 0.4702 +26210TIP3 H133253 2.086 3.556 22.033 -1.4968 0.0624 0.1480 +26210TIP3 H233254 2.167 3.607 22.150 1.2649 -0.7034 -1.3522 +26211TIP3 OH233255 11.099 2.137 0.508 -0.0311 -0.1175 -0.1377 +26211TIP3 H133256 11.141 2.208 0.460 -2.6587 0.7930 -1.3077 +26211TIP3 H233257 11.066 2.177 0.588 1.1913 -0.8085 0.7484 +26212TIP3 OH233258 2.120 2.295 3.193 0.0635 0.0216 -0.2740 +26212TIP3 H133259 2.067 2.218 3.211 1.5112 -0.8358 0.5648 +26212TIP3 H233260 2.199 2.283 3.247 0.3113 2.1216 -0.0583 +26213TIP3 OH233261 8.788 8.731 2.084 0.3021 -0.6542 0.6167 +26213TIP3 H133262 8.836 8.723 2.001 -0.7467 -0.1089 -0.0690 +26213TIP3 H233263 8.775 8.641 2.113 -2.5974 -1.2042 -1.7993 +26214TIP3 OH233264 3.793 7.662 1.918 0.3045 -0.8480 -0.8481 +26214TIP3 H133265 3.709 7.675 1.873 0.3892 0.0152 -0.7714 +26214TIP3 H233266 3.857 7.702 1.860 0.4559 -0.0176 -0.1319 +26215TIP3 OH233267 1.964 5.547 19.912 0.2634 0.2068 -0.4092 +26215TIP3 H133268 1.976 5.596 19.994 -0.3787 -2.3777 1.3718 +26215TIP3 H233269 1.890 5.489 19.929 -0.3059 0.0092 -3.1012 +26216TIP3 OH233270 2.065 2.511 21.939 0.4882 -0.2509 -0.3200 +26216TIP3 H133271 1.973 2.503 21.915 0.0059 1.2118 0.8737 +26216TIP3 H233272 2.086 2.427 21.980 -0.1049 -0.8428 -1.1744 +26217TIP3 OH233273 5.377 3.570 1.598 -0.2864 -0.3824 -0.3070 +26217TIP3 H133274 5.469 3.596 1.607 -0.0668 -0.6624 -1.4926 +26217TIP3 H233275 5.350 3.545 1.686 0.8846 -0.6371 -0.0033 +26218TIP3 OH233276 1.364 2.594 1.141 -0.7648 0.4785 -0.5060 +26218TIP3 H133277 1.373 2.506 1.104 0.2694 -0.5563 2.0048 +26218TIP3 H233278 1.454 2.622 1.157 -0.9550 2.8469 -2.9480 +26219TIP3 OH233279 4.353 9.924 22.298 -0.2433 -0.4138 -0.1827 +26219TIP3 H133280 4.297 9.992 22.336 1.7771 0.8454 0.6981 +26219TIP3 H233281 4.334 9.845 22.349 -1.7123 -0.2243 -0.3936 +26220TIP3 OH233282 7.579 4.831 19.378 0.6344 -0.3054 -0.0753 +26220TIP3 H133283 7.668 4.849 19.349 0.3688 -2.8828 -3.0588 +26220TIP3 H233284 7.589 4.784 19.461 2.1189 -1.0994 -0.6770 +26221TIP3 OH233285 3.831 0.013 0.741 0.7710 -0.1228 -0.2703 +26221TIP3 H133286 3.756 0.071 0.728 -0.8540 -2.1597 -0.5424 +26221TIP3 H233287 3.815 -0.061 0.682 2.3339 -1.2433 0.6268 +26222TIP3 OH233288 2.467 2.113 20.246 -0.3809 -0.4388 -0.0156 +26222TIP3 H133289 2.431 2.094 20.333 0.4800 0.2387 0.5047 +26222TIP3 H233290 2.423 2.194 20.219 0.6580 0.3603 0.5970 +26223TIP3 OH233291 0.792 11.446 21.373 -0.3642 0.2340 0.0035 +26223TIP3 H133292 0.828 11.505 21.439 1.8312 -0.1014 -0.7984 +26223TIP3 H233293 0.788 11.361 21.417 3.3189 -0.5219 -0.8153 +26224TIP3 OH233294 7.772 7.130 20.385 0.4347 0.1512 0.0038 +26224TIP3 H133295 7.856 7.114 20.342 1.0294 0.6188 0.9554 +26224TIP3 H233296 7.795 7.172 20.468 -0.5866 -1.5109 1.2116 +26225TIP3 OH233297 -0.009 5.170 22.177 0.8825 0.1854 -0.6874 +26225TIP3 H133298 0.033 5.140 22.096 1.2016 1.6075 -1.0845 +26225TIP3 H233299 -0.012 5.266 22.168 -3.2857 0.2211 -1.1261 +26226TIP3 OH233300 10.999 1.480 3.663 0.4649 0.0347 0.3958 +26226TIP3 H133301 10.952 1.560 3.691 1.7097 0.7345 0.5582 +26226TIP3 H233302 10.974 1.469 3.571 0.2176 0.5650 0.3920 +26227TIP3 OH233303 8.831 6.130 2.903 -0.0365 -0.1658 0.0556 +26227TIP3 H133304 8.793 6.054 2.857 0.0946 0.1825 -0.6287 +26227TIP3 H233305 8.925 6.123 2.887 -0.0628 0.3608 -0.3493 +26228TIP3 OH233306 10.478 9.087 2.419 -0.3163 0.6248 0.1668 +26228TIP3 H133307 10.516 9.161 2.466 1.1034 0.1964 -0.2701 +26228TIP3 H233308 10.529 9.080 2.339 -0.8340 -0.4477 -0.0936 +26229TIP3 OH233309 10.404 5.031 3.344 0.6625 0.2199 0.0834 +26229TIP3 H133310 10.490 5.002 3.374 0.0669 -0.8286 0.8226 +26229TIP3 H233311 10.351 5.035 3.423 -0.4806 -0.9590 -0.5915 +26230TIP3 OH233312 10.654 7.595 21.874 0.2944 -0.4217 -0.3854 +26230TIP3 H133313 10.707 7.650 21.932 -1.1146 0.2949 0.2745 +26230TIP3 H233314 10.716 7.530 21.840 1.9763 1.4021 -1.0111 +26231TIP3 OH233315 2.889 0.634 20.765 0.2404 0.2793 -0.0896 +26231TIP3 H133316 2.808 0.629 20.816 1.0907 1.3228 1.4517 +26231TIP3 H233317 2.951 0.579 20.814 0.6328 -0.0469 -0.9388 +26232TIP3 OH233318 0.941 0.480 19.780 0.6525 0.0187 0.1580 +26232TIP3 H133319 1.035 0.470 19.767 1.1491 1.3072 2.2145 +26232TIP3 H233320 0.920 0.419 19.850 0.4342 1.2123 1.1799 +26233TIP3 OH233321 7.923 6.562 3.168 -0.3831 -0.6958 0.1069 +26233TIP3 H133322 8.000 6.506 3.169 0.8588 0.9170 1.6475 +26233TIP3 H233323 7.921 6.600 3.080 0.3884 -0.9696 -0.0319 +26234TIP3 OH233324 1.708 3.162 2.142 0.4010 -0.8204 -0.2907 +26234TIP3 H133325 1.724 3.116 2.059 -0.0766 -1.5692 0.0278 +26234TIP3 H233326 1.661 3.099 2.196 -1.5570 0.4994 -0.3442 +26235TIP3 OH233327 10.065 10.030 1.168 0.3689 0.4838 0.3035 +26235TIP3 H133328 10.157 10.008 1.151 -0.1062 -1.4339 0.0310 +26235TIP3 H233329 10.026 9.948 1.196 -1.6354 0.8989 -1.1136 +26236TIP3 OH233330 5.602 10.946 0.487 0.0663 0.0170 -0.3890 +26236TIP3 H133331 5.514 10.917 0.511 0.3128 -0.4015 0.0214 +26236TIP3 H233332 5.659 10.872 0.509 0.8430 1.1173 1.6735 +26237TIP3 OH233333 6.848 10.253 19.676 0.1718 0.1218 -1.1004 +26237TIP3 H133334 6.943 10.262 19.679 0.0982 1.4368 -1.8523 +26237TIP3 H233335 6.823 10.228 19.765 0.8577 4.2682 0.4744 +26238TIP3 OH233336 3.695 4.832 21.737 0.5314 -0.1553 0.1905 +26238TIP3 H133337 3.721 4.890 21.665 -1.2608 -0.2024 -0.5341 +26238TIP3 H233338 3.776 4.819 21.787 1.6719 0.4553 -1.3980 +26239TIP3 OH233339 3.016 4.624 21.302 0.1629 0.1770 -0.7639 +26239TIP3 H133340 2.943 4.676 21.335 0.2107 0.1967 -0.6873 +26239TIP3 H233341 3.055 4.677 21.233 0.3048 0.3076 -0.5831 +26240TIP3 OH233342 9.318 5.001 20.432 0.2980 -0.1503 0.5379 +26240TIP3 H133343 9.373 5.013 20.355 0.3069 0.1004 0.5812 +26240TIP3 H233344 9.245 5.061 20.419 -0.8927 -1.7355 -0.3595 +26241TIP3 OH233345 5.418 6.095 4.008 -0.3245 0.2492 -0.0423 +26241TIP3 H133346 5.414 6.008 3.969 0.1267 -0.8336 2.1510 +26241TIP3 H233347 5.370 6.152 3.947 -2.3195 -1.8842 -0.5974 +26242TIP3 OH233348 4.184 8.829 20.156 -0.0414 0.5848 0.3991 +26242TIP3 H133349 4.124 8.903 20.161 -0.3582 0.2976 0.8918 +26242TIP3 H233350 4.204 8.820 20.063 -0.1627 1.1611 0.3163 +26243TIP3 OH233351 3.935 2.046 0.158 0.1892 -0.4314 0.5304 +26243TIP3 H133352 3.919 1.953 0.172 0.1696 -0.2119 2.1715 +26243TIP3 H233353 4.003 2.049 0.090 -0.8409 -1.5743 -0.6064 +26244TIP3 OH233354 1.673 0.856 0.707 -0.3109 -0.0934 0.0587 +26244TIP3 H133355 1.634 0.880 0.622 -0.0515 -1.2095 -0.3934 +26244TIP3 H233356 1.767 0.854 0.690 -0.2938 -0.8501 0.2260 +26245TIP3 OH233357 5.792 6.349 20.906 0.1039 -0.3416 -0.2498 +26245TIP3 H133358 5.739 6.280 20.946 0.7445 -1.6553 -1.5806 +26245TIP3 H233359 5.799 6.324 20.814 -1.0703 2.3950 -1.2078 +26246TIP3 OH233360 3.583 11.436 22.309 -0.0159 -0.6408 0.3103 +26246TIP3 H133361 3.608 11.476 22.225 0.3658 -1.1396 0.1748 +26246TIP3 H233362 3.524 11.498 22.350 0.6677 0.1180 0.1636 +26247TIP3 OH233363 4.802 2.653 4.326 0.6691 0.0725 0.1511 +26247TIP3 H133364 4.727 2.602 4.296 1.7998 -2.4195 1.2261 +26247TIP3 H233365 4.766 2.739 4.346 -1.7986 -0.8651 0.1177 +26248TIP3 OH233366 7.662 7.115 22.115 -0.4265 -0.5521 -0.0462 +26248TIP3 H133367 7.598 7.150 22.053 0.7883 1.4239 -0.2715 +26248TIP3 H233368 7.711 7.051 22.065 -0.5062 -0.1375 -0.6753 +26249TIP3 OH233369 2.341 3.686 21.886 0.1973 0.2433 -0.1029 +26249TIP3 H133370 2.387 3.606 21.914 1.0421 0.2584 -1.3437 +26249TIP3 H233371 2.267 3.654 21.834 0.1327 0.2527 -0.0161 +26250TIP3 OH233372 5.030 2.553 2.692 0.0116 0.3927 0.0237 +26250TIP3 H133373 4.978 2.622 2.732 0.4476 1.8722 -1.8755 +26250TIP3 H233374 5.094 2.598 2.638 1.1122 -1.4741 -0.3305 +26251TIP3 OH233375 8.305 4.763 2.665 -0.4555 0.2925 0.4904 +26251TIP3 H133376 8.365 4.709 2.716 0.7876 0.1198 -1.0760 +26251TIP3 H233377 8.346 4.849 2.663 0.8151 -0.2801 -2.1625 +26252TIP3 OH233378 2.423 6.874 21.281 0.5391 -0.7348 0.2565 +26252TIP3 H133379 2.388 6.859 21.369 -1.0921 -1.5190 -0.4818 +26252TIP3 H233380 2.437 6.787 21.246 -1.2123 -0.5193 -1.1241 +26253TIP3 OH233381 1.324 9.381 0.229 0.2418 0.3432 0.0759 +26253TIP3 H133382 1.289 9.309 0.177 0.9790 -0.2589 0.3979 +26253TIP3 H233383 1.321 9.457 0.170 0.2437 -0.1320 -0.5442 +26254TIP3 OH233384 7.325 5.838 2.499 -0.5217 0.1338 0.4827 +26254TIP3 H133385 7.385 5.907 2.471 -1.4352 0.5489 -0.5083 +26254TIP3 H233386 7.353 5.817 2.588 0.5697 0.8830 0.3459 +26255TIP3 OH233387 1.872 5.581 0.216 -0.1465 0.2239 -0.0696 +26255TIP3 H133388 1.859 5.587 0.310 3.4234 4.2699 0.4783 +26255TIP3 H233389 1.788 5.610 0.178 -0.7220 1.5001 2.0065 +26256TIP3 OH233390 2.277 8.877 3.041 0.2566 -0.6000 -0.2042 +26256TIP3 H133391 2.310 8.829 2.965 1.7384 0.1155 -0.0519 +26256TIP3 H233392 2.199 8.921 3.009 0.7087 -0.5199 -1.2437 +26257TIP3 OH233393 9.556 1.698 19.649 -0.3824 -0.4633 -0.0379 +26257TIP3 H133394 9.590 1.775 19.604 -0.5778 0.5543 1.4928 +26257TIP3 H233395 9.463 1.697 19.628 -0.9611 1.3468 2.0904 +26258TIP3 OH233396 1.554 5.368 0.046 0.6839 0.0710 0.0940 +26258TIP3 H133397 1.605 5.431 0.096 -0.4985 2.3078 -1.3340 +26258TIP3 H233398 1.599 5.363 -0.039 0.5644 -0.7513 0.0697 +26259TIP3 OH233399 2.396 1.350 22.129 0.5085 0.3179 -0.5454 +26259TIP3 H133400 2.489 1.340 22.106 0.4312 1.1138 -1.2655 +26259TIP3 H233401 2.396 1.406 22.206 0.7016 -1.2070 0.6079 +26260TIP3 OH233402 11.589 5.210 21.852 -0.5339 -0.2533 -0.2558 +26260TIP3 H133403 11.531 5.197 21.777 0.0822 -1.7912 -0.5000 +26260TIP3 H233404 11.597 5.123 21.892 1.1077 0.0412 0.1456 +26261TIP3 OH233405 5.694 2.085 1.218 -0.5796 0.5154 -0.1637 +26261TIP3 H133406 5.662 2.025 1.151 -0.4469 -1.7116 1.6621 +26261TIP3 H233407 5.788 2.089 1.204 -0.4289 -0.6480 0.3536 +26262TIP3 OH233408 1.705 10.415 2.769 -0.8999 -0.0405 -0.1994 +26262TIP3 H133409 1.733 10.326 2.748 1.9752 0.4411 1.1269 +26262TIP3 H233410 1.620 10.404 2.811 -1.3007 -1.9801 -1.3798 +26263TIP3 OH233411 4.459 3.360 0.521 0.0984 0.4465 0.0227 +26263TIP3 H133412 4.527 3.422 0.493 0.2920 0.0221 -0.4830 +26263TIP3 H233413 4.381 3.414 0.534 -0.1928 0.6016 -2.0438 +26264TIP3 OH233414 3.338 2.284 0.423 -0.1505 -0.5152 0.1219 +26264TIP3 H133415 3.428 2.317 0.431 -0.6659 0.8061 0.6962 +26264TIP3 H233416 3.319 2.245 0.508 -0.2948 -0.3370 0.1719 +26265TIP3 OH233417 4.848 8.837 3.117 -0.4564 -0.2336 0.0182 +26265TIP3 H133418 4.853 8.747 3.087 0.0103 0.0826 -0.9262 +26265TIP3 H233419 4.929 8.877 3.085 -1.3670 0.9121 -0.9710 +26266TIP3 OH233420 7.381 4.367 21.772 0.3833 0.4185 0.3223 +26266TIP3 H133421 7.387 4.353 21.677 0.0901 0.6623 0.2653 +26266TIP3 H233422 7.423 4.290 21.810 -0.3155 -0.1340 0.0045 +26267TIP3 OH233423 1.479 1.916 1.779 0.3631 0.0959 0.7457 +26267TIP3 H133424 1.475 1.885 1.869 0.4105 1.9413 1.4381 +26267TIP3 H233425 1.442 2.005 1.783 1.3696 0.6257 -0.8364 +26268TIP3 OH233426 2.150 9.771 2.402 -0.2849 0.4398 1.1318 +26268TIP3 H133427 2.100 9.853 2.403 0.6076 1.0055 0.6573 +26268TIP3 H233428 2.228 9.791 2.351 -0.6325 -1.0707 -0.0586 +26269TIP3 OH233429 6.054 10.352 3.272 0.5036 -0.2853 0.1095 +26269TIP3 H133430 6.136 10.347 3.321 -0.4293 0.2141 1.8220 +26269TIP3 H233431 5.986 10.350 3.340 -0.8464 0.6567 -1.1637 +26270TIP3 OH233432 4.960 1.157 2.535 0.3154 0.3439 0.3029 +26270TIP3 H133433 5.021 1.168 2.608 0.2254 -1.5492 0.7149 +26270TIP3 H233434 4.972 1.066 2.507 -3.3369 -0.6313 1.3717 +26271TIP3 OH233435 4.686 6.975 19.703 -0.0320 -0.2331 -0.2326 +26271TIP3 H133436 4.709 7.006 19.615 -0.5526 0.0154 -0.2849 +26271TIP3 H233437 4.688 6.879 19.695 -0.1877 -0.2137 -0.5474 +26272TIP3 OH233438 0.249 6.628 3.386 -0.6126 0.7253 -0.0179 +26272TIP3 H133439 0.304 6.550 3.395 -1.0836 0.3490 -0.3433 +26272TIP3 H233440 0.216 6.645 3.474 0.0671 0.9913 0.1925 +26273TIP3 OH233441 7.129 7.240 2.400 0.2600 -0.0360 -0.7307 +26273TIP3 H133442 7.155 7.149 2.414 1.1567 -0.1588 -2.7654 +26273TIP3 H233443 7.162 7.261 2.312 -0.2774 2.1319 -0.4776 +26274TIP3 OH233444 2.786 4.588 2.589 0.5069 -1.0389 0.0555 +26274TIP3 H133445 2.749 4.658 2.643 2.1461 1.1922 -1.5199 +26274TIP3 H233446 2.713 4.557 2.536 -0.3303 -0.7533 1.0122 +26275TIP3 OH233447 7.430 9.433 2.392 -0.0051 0.1149 -0.4413 +26275TIP3 H133448 7.490 9.500 2.360 1.5744 -0.3734 1.3251 +26275TIP3 H233449 7.343 9.466 2.371 0.8173 1.2928 -2.2423 +26276TIP3 OH233450 3.741 2.221 2.548 -0.2421 0.0435 0.1040 +26276TIP3 H133451 3.701 2.305 2.572 -1.0826 -0.4976 0.6247 +26276TIP3 H233452 3.726 2.214 2.454 0.8739 1.0149 -0.1743 +26277TIP3 OH233453 8.839 1.302 22.059 0.1621 -0.3387 0.1793 +26277TIP3 H133454 8.765 1.348 22.099 -0.7847 -2.2630 0.7906 +26277TIP3 H233455 8.819 1.300 21.966 0.5397 0.9770 0.0471 +26278TIP3 OH233456 10.846 4.192 3.667 0.1795 0.7972 0.0081 +26278TIP3 H133457 10.757 4.164 3.646 -0.5591 1.9385 1.4856 +26278TIP3 H233458 10.878 4.231 3.585 -1.0651 1.3046 -0.2672 +26279TIP3 OH233459 6.553 8.680 3.746 0.1382 -0.7028 0.3219 +26279TIP3 H133460 6.636 8.633 3.737 0.7580 0.2354 0.8878 +26279TIP3 H233461 6.554 8.744 3.675 -0.2656 -0.9014 0.1322 +26280TIP3 OH233462 7.934 9.675 21.876 0.3530 0.1662 0.0467 +26280TIP3 H133463 8.025 9.687 21.849 -0.0928 0.9060 -1.2332 +26280TIP3 H233464 7.885 9.736 21.821 -0.7973 0.6125 1.5154 +26281TIP3 OH233465 11.472 6.061 20.593 -0.6628 -0.0680 0.3186 +26281TIP3 H133466 11.553 6.073 20.643 -0.3958 0.0557 -0.1364 +26281TIP3 H233467 11.471 6.132 20.530 -0.9687 -0.2512 0.1108 +26282TIP3 OH233468 2.692 0.428 0.831 -0.0173 0.4148 0.1689 +26282TIP3 H133469 2.698 0.521 0.811 1.8964 0.1780 -0.5660 +26282TIP3 H233470 2.711 0.423 0.925 0.9856 0.7069 0.0014 +26283TIP3 OH233471 2.658 3.706 20.187 -0.0485 0.0180 0.4500 +26283TIP3 H133472 2.690 3.777 20.243 -2.1815 1.3595 0.0682 +26283TIP3 H233473 2.571 3.685 20.222 -1.3221 0.6860 -2.0836 +26284TIP3 OH233474 2.584 9.870 20.145 -0.4411 -0.5596 0.1710 +26284TIP3 H133475 2.659 9.928 20.152 -1.0778 0.2568 0.3746 +26284TIP3 H233476 2.557 9.876 20.053 -0.6665 -0.3137 0.2495 +26285TIP3 OH233477 7.741 7.498 22.373 -0.1720 0.0451 0.5252 +26285TIP3 H133478 7.823 7.525 22.413 -0.3716 1.3272 0.1403 +26285TIP3 H233479 7.766 7.446 22.297 0.2251 -1.3923 1.6052 +26286TIP3 OH233480 10.950 4.372 2.170 -0.7554 0.3704 -0.4574 +26286TIP3 H133481 10.944 4.317 2.093 -0.5907 1.2449 -1.1109 +26286TIP3 H233482 11.015 4.439 2.147 0.7928 -0.4872 1.1581 +26287TIP3 OH233483 4.183 6.081 21.522 0.0104 0.0220 0.1153 +26287TIP3 H133484 4.096 6.120 21.527 -0.5265 -1.2265 1.0245 +26287TIP3 H233485 4.170 5.995 21.483 0.6049 -0.7598 1.5596 +26288TIP3 OH233486 7.176 0.349 1.736 -0.0487 -0.7133 -0.0149 +26288TIP3 H133487 7.205 0.339 1.826 -0.3194 -2.4253 -0.0861 +26288TIP3 H233488 7.130 0.268 1.716 -1.4344 0.2956 -1.1838 +26289TIP3 OH233489 7.190 3.521 21.425 0.4738 0.0723 -0.1310 +26289TIP3 H133490 7.243 3.598 21.406 1.4825 -0.6054 -0.1413 +26289TIP3 H233491 7.232 3.481 21.501 -0.8053 0.2350 0.6881 +26290TIP3 OH233492 3.538 6.092 19.648 -0.0792 0.1240 -0.5382 +26290TIP3 H133493 3.512 6.036 19.721 -0.2979 1.2720 0.2876 +26290TIP3 H233494 3.507 6.179 19.672 2.7200 1.2058 -0.4367 +26291TIP3 OH233495 3.081 10.826 18.925 0.2973 -0.0913 0.1429 +26291TIP3 H133496 3.130 10.898 18.964 1.3233 -0.9379 0.4682 +26291TIP3 H233497 3.141 10.787 18.861 0.7773 -2.2161 1.7540 +26292TIP3 OH233498 1.513 0.986 21.218 -0.2466 0.1029 -0.0040 +26292TIP3 H133499 1.501 1.014 21.127 -0.3923 -0.7412 -0.2524 +26292TIP3 H233500 1.606 1.000 21.235 -0.1067 -0.2636 -0.4627 +26293TIP3 OH233501 9.820 6.657 19.164 0.2722 0.2876 0.1599 +26293TIP3 H133502 9.750 6.596 19.188 -1.7076 3.1897 2.4881 +26293TIP3 H233503 9.891 6.639 19.226 -0.3163 0.3161 0.8592 +26294TIP3 OH233504 1.039 10.872 3.037 0.0331 0.3948 -0.5239 +26294TIP3 H133505 0.946 10.864 3.016 -0.6285 -2.0589 2.5703 +26294TIP3 H233506 1.044 10.950 3.092 -0.2580 0.3108 -0.3777 +26295TIP3 OH233507 1.695 0.275 0.201 0.3569 -0.0933 -0.2497 +26295TIP3 H133508 1.614 0.323 0.180 -0.1123 -0.7776 -0.0570 +26295TIP3 H233509 1.734 0.324 0.273 1.3724 1.6142 -1.9075 +26296TIP3 OH233510 11.384 7.422 0.192 0.6341 0.5923 -0.1476 +26296TIP3 H133511 11.439 7.459 0.123 1.7972 -0.6561 0.0706 +26296TIP3 H233512 11.319 7.370 0.145 0.4671 0.9829 -0.3551 +26297TIP3 OH233513 2.274 1.640 0.965 0.2139 -0.2796 0.5454 +26297TIP3 H133514 2.361 1.646 1.004 0.3646 2.2164 -0.0445 +26297TIP3 H233515 2.285 1.584 0.889 1.2573 -0.1478 0.5938 +26298TIP3 OH233516 7.026 5.161 20.530 -0.0621 -0.4801 -0.3386 +26298TIP3 H133517 6.981 5.230 20.482 -0.0781 0.9597 1.6270 +26298TIP3 H233518 7.118 5.185 20.528 0.1997 -1.4852 -1.2918 +26299TIP3 OH233519 6.933 2.165 21.041 -0.0729 -0.1226 -0.2360 +26299TIP3 H133520 7.028 2.179 21.041 0.0187 -0.5491 -1.8084 +26299TIP3 H233521 6.896 2.252 21.026 0.0411 0.1053 0.7466 +26300TIP3 OH233522 8.981 4.350 1.238 -0.1343 0.0620 0.3088 +26300TIP3 H133523 9.033 4.325 1.161 -2.8191 1.8852 -2.3042 +26300TIP3 H233524 9.036 4.412 1.285 2.1073 -2.0785 0.7329 +26301TIP3 OH233525 1.293 9.791 19.974 0.6048 -0.1792 0.5590 +26301TIP3 H133526 1.322 9.882 19.972 1.0070 -0.2905 0.9959 +26301TIP3 H233527 1.257 9.780 20.062 -0.3472 -0.1751 0.1760 +26302TIP3 OH233528 2.127 2.471 21.005 0.0647 -0.0311 0.2446 +26302TIP3 H133529 2.167 2.411 21.069 -0.2536 -1.5360 -0.9167 +26302TIP3 H233530 2.040 2.489 21.040 0.2200 -0.1119 0.6842 +26303TIP3 OH233531 7.457 1.881 0.669 -0.3244 -0.0601 -0.2378 +26303TIP3 H133532 7.493 1.951 0.723 0.6308 0.6081 -1.6689 +26303TIP3 H233533 7.363 1.884 0.684 -0.0788 -0.0942 1.5702 +26304TIP3 OH233534 9.790 0.732 1.112 -0.0060 0.2303 -0.3099 +26304TIP3 H133535 9.825 0.689 1.035 0.3781 -0.0577 0.0184 +26304TIP3 H233536 9.849 0.706 1.183 -1.0803 -0.5332 0.3285 +26305TIP3 OH233537 9.930 3.160 20.662 0.0414 0.0185 -0.2855 +26305TIP3 H133538 9.955 3.226 20.727 0.0255 -0.1457 -0.1097 +26305TIP3 H233539 9.982 3.181 20.585 -0.8051 0.9276 -0.6207 +26306TIP3 OH233540 2.014 10.126 1.315 0.4389 -0.3212 0.0574 +26306TIP3 H133541 2.018 10.149 1.408 0.1613 0.1864 -0.0541 +26306TIP3 H233542 2.011 10.210 1.270 0.6093 -0.5682 -0.4138 +26307TIP3 OH233543 6.620 10.973 3.508 0.1405 0.6645 -0.3264 +26307TIP3 H133544 6.538 10.958 3.555 0.0129 2.4957 0.1206 +26307TIP3 H233545 6.597 10.966 3.415 -0.3001 0.1486 -0.1775 +26308TIP3 OH233546 6.979 8.571 3.248 0.4211 0.2873 0.1991 +26308TIP3 H133547 6.926 8.637 3.203 0.7224 0.4266 0.0496 +26308TIP3 H233548 7.039 8.620 3.303 0.8731 0.1582 -0.1642 +26309TIP3 OH233549 9.113 1.504 2.159 0.7572 -0.0166 -0.0290 +26309TIP3 H133550 9.078 1.484 2.245 -2.4028 -1.9956 -1.6292 +26309TIP3 H233551 9.097 1.598 2.147 -1.5367 -0.3064 0.4476 +26310TIP3 OH233552 2.313 5.755 20.580 0.3912 0.1518 1.0514 +26310TIP3 H133553 2.261 5.699 20.638 -0.3517 -1.2195 -0.8280 +26310TIP3 H233554 2.400 5.715 20.579 0.7597 0.8791 2.0996 +26311TIP3 OH233555 1.272 2.133 22.088 -0.7072 -0.6399 0.5287 +26311TIP3 H133556 1.208 2.202 22.074 -0.6831 -0.8959 -1.0268 +26311TIP3 H233557 1.221 2.057 22.116 -0.7756 -0.1381 1.8366 +26312TIP3 OH233558 4.816 3.622 21.892 0.0436 0.1929 -0.7062 +26312TIP3 H133559 4.774 3.559 21.834 -0.6750 0.2307 -0.2429 +26312TIP3 H233560 4.753 3.633 21.964 1.2757 -0.5084 0.5264 +26313TIP3 OH233561 10.347 0.300 0.158 -0.5834 0.2781 0.1919 +26313TIP3 H133562 10.375 0.222 0.111 -0.6958 -0.0311 0.6325 +26313TIP3 H233563 10.254 0.308 0.138 -0.0399 1.8786 -2.0962 +26314TIP3 OH233564 6.283 3.516 1.387 -0.1315 0.2073 -0.3020 +26314TIP3 H133565 6.268 3.464 1.308 1.0606 -0.1097 -0.3342 +26314TIP3 H233566 6.375 3.502 1.408 0.0775 1.8457 0.0276 +26315TIP3 OH233567 3.917 1.446 2.337 -0.1631 0.6739 -0.0424 +26315TIP3 H133568 3.950 1.365 2.299 0.6416 0.6474 0.6851 +26315TIP3 H233569 3.892 1.499 2.261 -0.9564 -0.3366 -0.5213 +26316TIP3 OH233570 2.241 6.399 1.008 -0.0433 -0.9588 0.4102 +26316TIP3 H133571 2.219 6.437 1.093 1.1790 -0.0493 0.3580 +26316TIP3 H233572 2.256 6.306 1.026 1.7003 -0.5153 1.5314 +26317TIP3 OH233573 9.528 2.428 1.840 0.0817 -0.1180 -0.3786 +26317TIP3 H133574 9.449 2.439 1.894 -0.4504 -0.8603 -0.9839 +26317TIP3 H233575 9.581 2.366 1.889 -0.0348 -0.1698 -0.3171 +26318TIP3 OH233576 10.351 5.050 2.267 0.2179 0.5642 -0.1695 +26318TIP3 H133577 10.361 4.973 2.210 1.3472 -0.2926 1.1017 +26318TIP3 H233578 10.430 5.101 2.253 1.4465 -0.6168 1.9233 +26319TIP3 OH233579 7.332 4.132 20.531 -0.2796 -0.2737 0.2008 +26319TIP3 H133580 7.423 4.140 20.557 -0.4440 0.1214 0.6670 +26319TIP3 H233581 7.282 4.150 20.611 -0.7650 -0.4982 -0.0459 +26320TIP3 OH233582 1.859 6.884 1.967 0.2937 -0.2531 -0.0779 +26320TIP3 H133583 1.812 6.834 2.034 0.8262 -0.9726 -0.2194 +26320TIP3 H233584 1.792 6.912 1.905 0.0433 -1.2563 -0.2733 +26321TIP3 OH233585 4.465 5.481 2.281 -0.3424 -0.2080 0.2941 +26321TIP3 H133586 4.375 5.490 2.249 -0.6845 0.1487 1.3089 +26321TIP3 H233587 4.505 5.567 2.269 -0.4754 -0.0689 0.7996 +26322TIP3 OH233588 2.125 8.487 1.707 0.2954 0.5016 -0.0739 +26322TIP3 H133589 2.151 8.461 1.619 -0.5745 3.8701 -1.4798 +26322TIP3 H233590 2.190 8.552 1.733 -0.2372 0.5531 1.1961 +26323TIP3 OH233591 1.310 10.303 3.077 -0.2579 -0.1918 -0.4222 +26323TIP3 H133592 1.292 10.214 3.108 -0.3712 -0.0314 -0.0236 +26323TIP3 H233593 1.396 10.296 3.035 -1.3976 -1.0870 -2.8327 +26324TIP3 OH233594 5.061 7.885 20.383 0.0935 0.6793 0.5325 +26324TIP3 H133595 5.017 7.806 20.415 -0.5903 1.0007 0.3924 +26324TIP3 H233596 5.150 7.878 20.418 0.1102 -0.2641 0.3323 +26325TIP3 OH233597 1.924 10.603 19.637 0.1853 0.2698 0.0815 +26325TIP3 H133598 1.995 10.637 19.583 0.4497 -1.6407 -0.8537 +26325TIP3 H233599 1.960 10.525 19.679 -1.3827 -0.8416 -0.5505 +26326TIP3 OH233600 5.651 4.307 18.787 -0.1662 -0.0561 0.1517 +26326TIP3 H133601 5.717 4.374 18.771 0.5077 -0.2157 1.9420 +26326TIP3 H233602 5.623 4.279 18.700 -0.6429 2.6799 -0.6643 +26327TIP3 OH233603 10.110 3.372 19.892 0.1482 -0.4947 -0.1980 +26327TIP3 H133604 10.065 3.374 19.977 -1.3555 1.1309 -0.9698 +26327TIP3 H233605 10.085 3.288 19.854 0.0229 -0.8000 0.5291 +26328TIP3 OH233606 2.697 10.694 21.418 0.1885 -0.0646 -0.4852 +26328TIP3 H133607 2.736 10.672 21.503 -0.2131 1.2198 0.0451 +26328TIP3 H233608 2.770 10.725 21.365 0.1269 1.0340 0.0579 +26329TIP3 OH233609 9.142 2.661 0.323 -0.2880 -0.0757 -0.3315 +26329TIP3 H133610 9.238 2.661 0.317 -0.2570 -0.5305 0.1245 +26329TIP3 H233611 9.123 2.637 0.414 -0.8420 -0.5828 -0.5743 +26330TIP3 OH233612 9.135 10.124 21.726 0.5362 -0.3423 0.3512 +26330TIP3 H133613 9.047 10.106 21.695 1.3659 -0.6625 -2.0465 +26330TIP3 H233614 9.127 10.205 21.777 -1.3872 -1.3479 1.7298 +26331TIP3 OH233615 2.343 9.473 3.032 0.3312 0.4374 -0.4240 +26331TIP3 H133616 2.361 9.384 3.061 -2.1023 -0.8632 -2.4880 +26331TIP3 H233617 2.423 9.501 2.988 1.4802 -0.2855 1.1155 +26332TIP3 OH233618 6.525 10.176 19.474 0.2855 -0.3068 -0.1479 +26332TIP3 H133619 6.441 10.204 19.438 -0.7757 -0.7887 1.7967 +26332TIP3 H233620 6.523 10.081 19.471 0.5099 -0.3389 0.4214 +26333TIP3 OH233621 3.153 5.841 3.741 0.5301 -0.1854 -0.0383 +26333TIP3 H133622 3.154 5.847 3.837 -0.7379 -0.2389 -0.0037 +26333TIP3 H233623 3.060 5.847 3.718 0.7048 -1.5222 -1.1846 +26334TIP3 OH233624 9.373 11.300 19.036 -0.3193 0.1120 0.4765 +26334TIP3 H133625 9.300 11.344 18.992 0.1342 0.3016 -0.0929 +26334TIP3 H233626 9.436 11.283 18.966 0.6781 0.9657 1.1529 +26335TIP3 OH233627 8.676 4.787 1.464 0.6570 -0.4195 0.1434 +26335TIP3 H133628 8.628 4.714 1.502 1.1606 -0.5351 0.5769 +26335TIP3 H233629 8.732 4.818 1.535 0.9478 -0.0518 -0.2411 +26336TIP3 OH233630 8.678 7.070 0.207 -0.1271 -0.2486 -0.2434 +26336TIP3 H133631 8.740 7.022 0.262 1.0625 0.1863 -1.1616 +26336TIP3 H233632 8.612 7.101 0.268 1.5747 0.9189 1.1259 +26337TIP3 OH233633 7.286 7.077 3.157 0.2857 0.4980 -0.2539 +26337TIP3 H133634 7.334 7.007 3.201 -0.6835 -0.2638 -0.3719 +26337TIP3 H233635 7.352 7.143 3.137 1.4309 -0.8622 -1.1090 +26338TIP3 OH233636 8.230 2.461 2.270 -0.5238 0.0083 0.7142 +26338TIP3 H133637 8.204 2.536 2.218 0.2205 -0.9027 -1.0527 +26338TIP3 H233638 8.301 2.420 2.220 -1.0490 -1.9887 1.4858 +26339TIP3 OH233639 0.598 4.842 18.916 0.1437 -0.3003 0.4399 +26339TIP3 H133640 0.676 4.892 18.891 0.5389 -0.3339 1.5369 +26339TIP3 H233641 0.612 4.822 19.009 -1.1381 -0.3772 0.6285 +26340TIP3 OH233642 7.746 8.669 3.116 -0.1999 -0.2551 0.0838 +26340TIP3 H133643 7.699 8.745 3.150 -0.6176 0.1646 -1.3654 +26340TIP3 H233644 7.703 8.649 3.033 0.6401 -1.3786 -0.1060 +26341TIP3 OH233645 10.875 9.967 19.766 -0.4263 -0.0275 -0.5348 +26341TIP3 H133646 10.874 9.871 19.764 0.1565 -0.0807 0.8381 +26341TIP3 H233647 10.792 9.992 19.807 0.1935 -0.0291 0.7644 +26342TIP3 OH233648 4.131 7.896 2.527 0.4410 -0.3980 0.5474 +26342TIP3 H133649 4.165 7.885 2.616 -1.5882 0.4751 1.4874 +26342TIP3 H233650 4.115 7.990 2.519 0.9234 -0.4166 -0.8918 +26343TIP3 OH233651 2.548 3.928 22.131 0.3320 -0.1717 -0.4571 +26343TIP3 H133652 2.626 3.979 22.155 0.6489 -0.9029 0.0854 +26343TIP3 H233653 2.512 3.899 22.214 1.2701 -2.4937 -0.7923 +26344TIP3 OH233654 10.708 10.800 19.074 0.4076 0.3484 0.3079 +26344TIP3 H133655 10.796 10.819 19.043 0.1931 0.3021 -0.3321 +26344TIP3 H233656 10.663 10.884 19.072 -0.0217 0.1070 -0.8600 +26345TIP3 OH233657 3.230 4.825 22.047 -0.0745 -0.3514 -0.9862 +26345TIP3 H133658 3.298 4.802 22.111 -2.1410 0.1696 1.5625 +26345TIP3 H233659 3.183 4.743 22.033 -0.2421 -0.2453 -1.0373 +26346TIP3 OH233660 6.076 10.744 21.939 -0.1286 -0.7431 1.0546 +26346TIP3 H133661 6.012 10.801 21.981 0.6790 0.0629 1.1989 +26346TIP3 H233662 6.103 10.791 21.860 0.5177 -0.9337 1.1527 +26347TIP3 OH233663 7.085 8.130 20.553 -0.0698 0.3536 0.5794 +26347TIP3 H133664 7.001 8.166 20.579 0.4438 2.0935 -0.0475 +26347TIP3 H233665 7.142 8.144 20.628 -0.4555 -1.3630 1.2292 +26348TIP3 OH233666 4.876 0.755 22.220 0.5111 -0.0833 0.8620 +26348TIP3 H133667 4.908 0.844 22.214 3.2973 -1.0955 -1.4486 +26348TIP3 H233668 4.793 0.756 22.172 0.7869 1.1322 0.3800 +26349TIP3 OH233669 11.306 2.750 3.377 -0.1423 0.3474 0.3534 +26349TIP3 H133670 11.385 2.802 3.365 -0.7438 1.1595 -0.1255 +26349TIP3 H233671 11.234 2.812 3.368 -0.9261 -0.7151 -1.3567 +26350TIP3 OH233672 1.351 6.663 19.524 0.5329 0.2175 -0.3560 +26350TIP3 H133673 1.311 6.721 19.459 0.4738 2.0366 1.2148 +26350TIP3 H233674 1.370 6.582 19.476 1.7583 1.9362 -2.9506 +26351TIP3 OH233675 11.112 7.846 2.417 -0.6958 -0.4507 0.2806 +26351TIP3 H133676 11.182 7.890 2.465 0.4066 -1.4748 -0.3253 +26351TIP3 H233677 11.092 7.768 2.469 0.3129 -1.4212 -0.7271 +26352TIP3 OH233678 11.145 0.650 3.517 0.2223 0.0487 -0.1410 +26352TIP3 H133679 11.110 0.677 3.432 2.6637 -0.2699 -1.3368 +26352TIP3 H233680 11.125 0.723 3.576 -1.2123 0.4181 -1.0282 +26353TIP3 OH233681 7.415 6.030 19.483 -0.1806 0.2209 0.0715 +26353TIP3 H133682 7.438 5.986 19.565 0.5900 1.2765 0.4472 +26353TIP3 H233683 7.438 6.122 19.498 -2.4666 0.9438 -0.3943 +26354TIP3 OH233684 1.668 9.191 19.168 -0.0208 -0.2814 0.5733 +26354TIP3 H133685 1.674 9.212 19.075 1.1001 -3.1889 -0.1152 +26354TIP3 H233686 1.751 9.220 19.205 -0.0189 -0.1153 0.4370 +26355TIP3 OH233687 4.709 0.413 19.921 -0.8644 -0.9579 -0.6723 +26355TIP3 H133688 4.705 0.491 19.866 1.5420 -2.0689 -2.6037 +26355TIP3 H233689 4.689 0.445 20.009 2.6688 2.4722 -0.8424 +26356TIP3 OH233690 8.295 1.013 21.207 0.2721 -0.1034 0.3350 +26356TIP3 H133691 8.214 0.965 21.192 -0.1223 0.9520 -1.0933 +26356TIP3 H233692 8.364 0.955 21.175 -0.0669 -0.3446 0.0350 +26357TIP3 OH233693 5.413 0.036 0.603 -0.1871 -0.1317 0.3935 +26357TIP3 H133694 5.332 0.086 0.593 0.2569 0.3236 -1.3991 +26357TIP3 H233695 5.390 -0.036 0.661 -2.4816 -1.2153 -1.6683 +26358TIP3 OH233696 3.216 7.041 3.808 0.6248 -0.2770 -0.1018 +26358TIP3 H133697 3.227 6.982 3.883 1.2143 0.8014 0.6777 +26358TIP3 H233698 3.302 7.079 3.795 -0.2372 2.2935 1.0083 +26359TIP3 OH233699 11.023 11.298 21.397 -0.4328 -0.2835 -0.3535 +26359TIP3 H133700 11.042 11.392 21.407 -1.6443 -0.0536 -0.0823 +26359TIP3 H233701 11.011 11.286 21.303 -1.5463 0.1160 -0.2837 +26360TIP3 OH233702 11.138 7.889 0.549 0.1293 0.4065 0.1300 +26360TIP3 H133703 11.064 7.870 0.607 -0.3300 1.5859 -0.0448 +26360TIP3 H233704 11.129 7.827 0.477 -1.1681 1.0471 -0.2877 +26361TIP3 OH233705 4.781 6.278 2.982 0.2421 0.2266 0.4011 +26361TIP3 H133706 4.687 6.292 2.989 0.5052 1.7549 1.5409 +26361TIP3 H233707 4.800 6.290 2.889 -0.8689 -1.6861 -0.1124 +26362TIP3 OH233708 11.327 1.349 3.980 0.1427 0.1162 0.3555 +26362TIP3 H133709 11.243 1.371 4.020 0.0499 0.0954 0.1682 +26362TIP3 H233710 11.341 1.257 4.000 -0.6883 -0.3433 -1.0926 +26363TIP3 OH233711 10.796 1.897 3.184 0.0255 -0.1898 0.1798 +26363TIP3 H133712 10.891 1.905 3.175 0.0010 1.8514 1.2957 +26363TIP3 H233713 10.765 1.886 3.094 1.1220 2.0807 -0.5606 +26364TIP3 OH233714 7.689 2.362 22.415 -0.3156 0.0268 0.0801 +26364TIP3 H133715 7.736 2.352 22.332 -0.4769 -0.7079 0.0716 +26364TIP3 H233716 7.609 2.310 22.404 0.1133 -0.8713 1.0410 +26365TIP3 OH233717 5.061 0.985 2.137 0.1457 0.2746 -0.2975 +26365TIP3 H133718 5.052 0.932 2.217 -0.6650 -1.3568 -1.4082 +26365TIP3 H233719 5.153 0.977 2.113 -0.1837 -1.6628 -1.0771 +26366TIP3 OH233720 2.003 9.523 19.678 0.3541 -0.0896 0.7261 +26366TIP3 H133721 1.917 9.552 19.707 0.1296 -0.2209 0.2111 +26366TIP3 H233722 2.052 9.603 19.662 -0.3643 0.0668 -0.9978 +26367TIP3 OH233723 7.258 2.824 21.552 0.2553 0.6756 0.2661 +26367TIP3 H133724 7.226 2.913 21.569 1.2673 0.9679 0.7419 +26367TIP3 H233725 7.295 2.828 21.465 0.6378 0.8226 0.4334 +26368TIP3 OH233726 4.813 4.416 21.310 0.1498 0.2813 -0.3063 +26368TIP3 H133727 4.811 4.487 21.247 1.8261 0.6896 0.0670 +26368TIP3 H233728 4.857 4.344 21.265 1.7939 0.7328 0.4954 +26369TIP3 OH233729 7.202 7.795 22.447 -0.1489 0.0445 -0.2119 +26369TIP3 H133730 7.205 7.700 22.456 -0.2496 -0.2782 -2.8141 +26369TIP3 H233731 7.109 7.816 22.442 -0.0981 0.1339 -0.8052 +26370TIP3 OH233732 10.149 11.297 2.526 0.1912 -0.0172 1.2046 +26370TIP3 H133733 10.065 11.258 2.550 0.2533 -0.6765 0.3941 +26370TIP3 H233734 10.141 11.389 2.552 -1.4400 0.3627 -0.3848 +26371TIP3 OH233735 1.395 3.091 1.696 -0.7103 0.2564 0.3894 +26371TIP3 H133736 1.432 3.050 1.775 1.0609 1.9237 0.4924 +26371TIP3 H233737 1.410 3.028 1.626 1.6923 0.5217 0.6010 +26372TIP3 OH233738 1.075 5.434 0.684 0.3581 0.1662 0.5974 +26372TIP3 H133739 1.097 5.472 0.599 -2.9813 -0.3910 -0.6393 +26372TIP3 H233740 1.032 5.351 0.664 2.2279 -1.5417 3.0221 +26373TIP3 OH233741 0.668 8.317 2.774 0.1866 -0.0212 -0.4384 +26373TIP3 H133742 0.655 8.401 2.729 -1.4747 -1.0983 -2.0914 +26373TIP3 H233743 0.760 8.295 2.757 0.0583 0.4320 -1.8644 +26374TIP3 OH233744 5.279 9.478 1.400 0.5602 0.1834 -0.6166 +26374TIP3 H133745 5.198 9.444 1.439 0.2442 0.2501 -1.1960 +26374TIP3 H233746 5.347 9.459 1.464 -0.0743 1.0189 0.3289 +26375TIP3 OH233747 10.461 2.800 20.724 0.2707 -0.0590 -0.4848 +26375TIP3 H133748 10.525 2.756 20.668 3.0142 0.0283 2.2952 +26375TIP3 H233749 10.436 2.733 20.789 -1.6566 0.2678 -0.8132 +26376TIP3 OH233750 10.700 8.852 21.483 0.1541 0.4430 -0.1176 +26376TIP3 H133751 10.765 8.917 21.512 0.8463 -0.2896 -0.0066 +26376TIP3 H233752 10.750 8.787 21.435 -0.8177 0.9830 -1.9386 +26377TIP3 OH233753 3.072 5.701 20.939 0.4138 -0.4102 -0.3253 +26377TIP3 H133754 3.160 5.672 20.966 -0.0428 -0.1796 1.5344 +26377TIP3 H233755 3.048 5.767 21.003 -1.5381 -1.2026 -0.1845 +26378TIP3 OH233756 5.621 8.381 19.432 0.7363 0.4207 -0.5536 +26378TIP3 H133757 5.628 8.455 19.372 1.0801 -0.6431 -1.8581 +26378TIP3 H233758 5.638 8.419 19.519 1.2364 1.8038 -1.2280 +26379TIP3 OH233759 8.717 3.159 4.037 -0.2189 -0.0449 -0.7866 +26379TIP3 H133760 8.672 3.083 4.001 -0.0795 -1.4470 1.7585 +26379TIP3 H233761 8.809 3.146 4.013 -0.4630 0.3805 -2.0128 +26380TIP3 OH233762 5.099 3.532 21.338 0.0214 -0.0770 -0.1583 +26380TIP3 H133763 5.011 3.566 21.349 0.3057 0.2510 1.2397 +26380TIP3 H233764 5.103 3.455 21.394 0.7926 0.2445 0.2411 +26381TIP3 OH233765 2.138 6.288 2.751 -0.2190 0.4735 0.1268 +26381TIP3 H133766 2.217 6.334 2.722 1.1264 -0.1307 2.5329 +26381TIP3 H233767 2.091 6.352 2.804 0.5493 -0.1841 1.6749 +26382TIP3 OH233768 9.881 0.674 1.768 -0.2230 0.5437 -0.0253 +26382TIP3 H133769 9.876 0.760 1.725 -1.7758 0.2385 -0.5157 +26382TIP3 H233770 9.938 0.622 1.711 -1.0582 0.5921 -0.9203 +26383TIP3 OH233771 0.966 3.029 2.308 0.1056 0.2360 0.2248 +26383TIP3 H133772 1.054 2.999 2.283 -0.2890 -0.0865 -0.8091 +26383TIP3 H233773 0.950 2.987 2.393 1.6063 1.6141 1.2521 +26384TIP3 OH233774 3.627 3.665 1.936 0.2068 0.2848 0.0757 +26384TIP3 H133775 3.687 3.597 1.905 -1.7999 -2.0046 0.8264 +26384TIP3 H233776 3.578 3.691 1.858 1.7421 1.7809 -0.4369 +26385TIP3 OH233777 1.126 0.273 2.760 -0.1317 -0.0512 -0.2561 +26385TIP3 H133778 1.091 0.322 2.686 -1.2180 -0.4823 -0.0401 +26385TIP3 H233779 1.063 0.289 2.831 1.0566 0.6356 0.6889 +26386TIP3 OH233780 1.409 6.436 19.093 0.0893 -0.3550 0.0902 +26386TIP3 H133781 1.503 6.429 19.077 0.3962 0.3616 1.4592 +26386TIP3 H233782 1.401 6.448 19.187 -1.4444 -1.3897 0.1379 +26387TIP3 OH233783 1.338 2.637 2.243 0.0403 -0.0317 -0.2229 +26387TIP3 H133784 1.375 2.605 2.160 1.5774 1.1632 -0.0481 +26387TIP3 H233785 1.408 2.624 2.307 -0.8531 -0.2214 0.7433 +26388TIP3 OH233786 7.205 1.395 3.815 -0.3602 -0.2290 -0.0311 +26388TIP3 H133787 7.127 1.436 3.851 -0.4740 -1.1370 0.7812 +26388TIP3 H233788 7.277 1.425 3.871 -0.0923 0.6753 -0.8279 +26389TIP3 OH233789 2.286 2.938 0.728 0.6713 0.5526 -0.1772 +26389TIP3 H133790 2.352 2.968 0.791 -0.3504 1.8271 0.3252 +26389TIP3 H233791 2.209 2.992 0.746 0.0493 0.3242 -1.9316 +26390TIP3 OH233792 7.952 7.997 19.331 0.1918 0.4904 -0.4953 +26390TIP3 H133793 7.909 8.066 19.380 0.3563 -1.0802 2.0446 +26390TIP3 H233794 8.003 7.948 19.396 0.4137 -1.7714 -2.2062 +26391TIP3 OH233795 8.320 9.886 21.529 0.7290 -0.1692 -0.0980 +26391TIP3 H133796 8.377 9.904 21.603 0.7377 -0.9930 0.1099 +26391TIP3 H233797 8.326 9.964 21.474 -0.1190 0.9142 1.2815 +26392TIP3 OH233798 8.871 5.148 19.203 0.4200 0.2457 -0.1420 +26392TIP3 H133799 8.781 5.169 19.228 0.6224 1.1058 -0.1185 +26392TIP3 H233800 8.863 5.113 19.114 -0.0761 -0.9250 0.3455 +26393TIP3 OH233801 10.570 6.088 20.289 0.0473 -0.3888 -0.0877 +26393TIP3 H133802 10.509 6.082 20.363 -2.2305 3.2805 -1.3995 +26393TIP3 H233803 10.525 6.046 20.216 0.1073 0.2635 -0.5100 +26394TIP3 OH233804 1.711 11.183 0.999 -0.3126 0.2321 0.4742 +26394TIP3 H133805 1.711 11.274 0.969 0.0576 0.2539 0.5384 +26394TIP3 H233806 1.683 11.188 1.090 -0.5177 0.2574 0.4118 +26395TIP3 OH233807 1.665 8.596 2.757 0.0526 0.3710 0.5633 +26395TIP3 H133808 1.732 8.574 2.822 1.4420 0.0337 -0.9222 +26395TIP3 H233809 1.659 8.691 2.761 0.2388 0.3638 1.0816 +26396TIP3 OH233810 9.762 11.227 22.052 0.3504 -0.6837 -0.2819 +26396TIP3 H133811 9.709 11.305 22.037 1.1205 -0.1046 -0.0309 +26396TIP3 H233812 9.737 11.197 22.139 -2.0181 -2.3875 -1.4298 +26397TIP3 OH233813 4.775 0.104 20.814 -0.4930 -0.3951 -0.3273 +26397TIP3 H133814 4.708 0.105 20.745 -0.7957 1.0088 -0.0334 +26397TIP3 H233815 4.832 0.177 20.793 0.2344 -0.8238 0.1414 +26398TIP3 OH233816 10.904 4.890 20.980 -0.0955 0.5827 0.4741 +26398TIP3 H133817 10.966 4.864 21.049 -0.1526 1.0785 0.7200 +26398TIP3 H233818 10.852 4.811 20.963 -0.7123 0.7037 1.6784 +26399TIP3 OH233819 6.583 6.958 20.209 0.0070 -0.1502 0.3581 +26399TIP3 H133820 6.524 6.898 20.163 0.3024 0.3573 -0.7123 +26399TIP3 H233821 6.552 7.045 20.185 0.9439 0.1240 0.0952 +26400TIP3 OH233822 4.558 3.533 2.527 0.3909 0.2417 0.7488 +26400TIP3 H133823 4.487 3.558 2.468 -0.0276 -1.1658 0.6258 +26400TIP3 H233824 4.515 3.504 2.607 0.8260 -0.3428 0.7825 +26401TIP3 OH233825 11.222 2.019 20.766 0.0783 -0.0487 -0.1094 +26401TIP3 H133826 11.194 1.941 20.814 1.4458 -0.4674 0.0480 +26401TIP3 H233827 11.289 1.987 20.705 0.8425 1.0366 0.1305 +26402TIP3 OH233828 10.072 1.105 21.468 0.8352 0.5875 -0.1374 +26402TIP3 H133829 10.092 1.137 21.379 -0.3597 -0.4949 -0.8266 +26402TIP3 H233830 10.006 1.165 21.501 -1.5273 -1.1161 -1.4935 +26403TIP3 OH233831 0.881 5.546 22.478 -0.2151 0.3042 -0.3830 +26403TIP3 H133832 0.883 5.510 22.389 1.2396 0.1523 -0.3205 +26403TIP3 H233833 0.964 5.593 22.486 -0.4762 0.5946 0.7848 +26404TIP3 OH233834 11.120 2.695 1.427 -0.2680 0.2049 -0.8168 +26404TIP3 H133835 11.026 2.709 1.413 -0.4564 1.1333 1.0194 +26404TIP3 H233836 11.160 2.708 1.341 -1.7729 0.2328 -1.5415 +26405TIP3 OH233837 6.608 4.139 3.695 0.2156 -0.6755 -0.4585 +26405TIP3 H133838 6.578 4.125 3.785 1.2069 -1.2224 -0.1961 +26405TIP3 H233839 6.533 4.177 3.650 -0.5325 -1.0904 0.4148 +26406TIP3 OH233840 0.931 7.948 1.948 0.0632 0.1909 -0.4247 +26406TIP3 H133841 0.901 7.875 2.002 0.1836 -0.5980 -1.4219 +26406TIP3 H233842 1.016 7.972 1.985 -0.4541 0.5413 0.5781 +26407TIP3 OH233843 3.615 10.820 2.973 0.1000 0.0622 -0.0554 +26407TIP3 H133844 3.563 10.844 2.896 0.2277 1.6820 0.3311 +26407TIP3 H233845 3.571 10.864 3.045 1.5148 0.7389 0.4113 +26408TIP3 OH233846 3.688 10.150 20.803 0.7421 -0.1579 0.4132 +26408TIP3 H133847 3.740 10.152 20.883 0.3664 -0.8609 0.6779 +26408TIP3 H233848 3.695 10.059 20.772 -0.0744 -0.1849 0.2868 +26409TIP3 OH233849 3.953 6.296 1.708 0.2264 -0.5543 0.8774 +26409TIP3 H133850 3.871 6.332 1.740 -0.2872 -0.6062 -0.3268 +26409TIP3 H233851 4.009 6.372 1.693 -0.2501 -0.3597 -0.0080 +26410TIP3 OH233852 1.485 0.119 19.149 -0.2166 0.0799 0.2894 +26410TIP3 H133853 1.521 0.057 19.086 -0.5587 1.9721 -1.8781 +26410TIP3 H233854 1.409 0.073 19.186 0.6224 -1.4843 0.1720 +26411TIP3 OH233855 6.489 7.315 21.940 1.0517 0.5069 -0.4908 +26411TIP3 H133856 6.556 7.324 22.007 3.4442 -0.1667 -2.6270 +26411TIP3 H233857 6.487 7.400 21.896 -1.4598 1.3957 1.1267 +26412TIP3 OH233858 2.275 8.302 21.680 0.1465 -0.1087 0.0315 +26412TIP3 H133859 2.194 8.254 21.665 1.0792 -1.3846 -1.1125 +26412TIP3 H233860 2.272 8.376 21.619 -1.4462 1.6071 2.0286 +26413TIP3 OH233861 3.326 11.355 19.560 -0.1466 0.4518 -0.1346 +26413TIP3 H133862 3.420 11.347 19.541 0.1239 0.7623 0.9531 +26413TIP3 H233863 3.305 11.446 19.538 0.3398 1.0363 1.6011 +26414TIP3 OH233864 5.633 1.934 1.019 0.1932 -0.1240 -0.0422 +26414TIP3 H133865 5.580 1.862 1.053 0.2498 0.4978 1.3958 +26414TIP3 H233866 5.587 1.961 0.939 0.3313 -1.9240 -0.7792 +26415TIP3 OH233867 7.525 7.115 22.378 0.3085 -0.2007 0.5846 +26415TIP3 H133868 7.598 7.111 22.441 -0.5778 -0.2379 1.6530 +26415TIP3 H233869 7.565 7.095 22.294 1.4784 -0.5806 1.1986 +26416TIP3 OH233870 1.610 6.766 20.373 -0.1298 -0.3082 0.0012 +26416TIP3 H133871 1.659 6.725 20.301 -0.4100 1.8177 -1.5260 +26416TIP3 H233872 1.676 6.818 20.419 -0.4434 0.6238 -0.5578 +26417TIP3 OH233873 8.683 6.202 21.557 0.5886 -0.5733 0.5403 +26417TIP3 H133874 8.706 6.294 21.548 -0.2927 -0.3464 0.4550 +26417TIP3 H233875 8.745 6.167 21.621 0.1565 0.3840 1.5197 +26418TIP3 OH233876 5.532 7.971 22.418 0.5629 -0.3634 -0.6094 +26418TIP3 H133877 5.557 7.913 22.490 1.1642 1.0515 0.3654 +26418TIP3 H233878 5.440 7.949 22.401 -0.2107 0.5962 1.9513 +26419TIP3 OH233879 10.753 11.146 1.014 0.0211 -0.1600 -0.5042 +26419TIP3 H133880 10.772 11.193 1.095 2.2407 -1.9439 0.0964 +26419TIP3 H233881 10.678 11.090 1.035 1.6374 -1.8986 0.9311 +26420TIP3 OH233882 10.585 5.577 0.885 0.4301 -0.3710 0.5410 +26420TIP3 H133883 10.514 5.553 0.945 0.1174 0.3449 0.4723 +26420TIP3 H233884 10.589 5.673 0.890 0.4381 -0.3027 -0.5351 +26421TIP3 OH233885 5.608 1.630 2.644 -0.2359 -0.4100 -0.3372 +26421TIP3 H133886 5.633 1.634 2.551 -0.1334 -0.8857 -0.3309 +26421TIP3 H233887 5.519 1.596 2.644 -2.1031 3.8385 -0.5422 +26422TIP3 OH233888 6.463 6.167 1.530 0.2961 -0.2703 -0.2057 +26422TIP3 H133889 6.481 6.232 1.461 -0.6130 -0.1269 -0.3227 +26422TIP3 H233890 6.442 6.087 1.482 -1.3293 0.0850 -0.1535 +26423TIP3 OH233891 10.323 2.293 20.187 0.1752 0.5786 -0.0873 +26423TIP3 H133892 10.239 2.275 20.145 0.6645 1.4315 -1.4863 +26423TIP3 H233893 10.300 2.313 20.278 -0.9900 -0.5132 -0.1162 +26424TIP3 OH233894 0.792 2.506 2.591 0.0295 -0.4160 0.6486 +26424TIP3 H133895 0.812 2.577 2.653 0.3071 0.0789 0.0065 +26424TIP3 H233896 0.807 2.545 2.505 -2.5883 -0.3312 0.1347 +26425TIP3 OH233897 8.788 2.876 2.181 -0.1358 0.0436 -0.2833 +26425TIP3 H133898 8.757 2.919 2.260 0.4139 0.0831 -0.0872 +26425TIP3 H233899 8.771 2.783 2.195 0.5264 -0.0178 0.1459 +26426TIP3 OH233900 0.717 7.391 0.187 0.1550 0.1091 0.2475 +26426TIP3 H133901 0.746 7.474 0.226 0.7160 -0.2172 0.5303 +26426TIP3 H233902 0.783 7.372 0.120 0.1740 -0.2388 0.3617 +26427TIP3 OH233903 3.229 0.043 2.578 0.3115 0.2712 -0.4182 +26427TIP3 H133904 3.140 0.077 2.568 0.2694 0.6786 1.0909 +26427TIP3 H233905 3.218 -0.050 2.598 0.2154 0.3386 -0.1546 +26428TIP3 OH233906 9.944 3.884 2.598 -0.3419 -0.6308 0.0396 +26428TIP3 H133907 9.871 3.829 2.570 -1.0085 0.2016 0.1311 +26428TIP3 H233908 9.980 3.919 2.516 1.7840 -3.2530 -0.2798 +26429TIP3 OH233909 9.931 5.076 0.858 -0.1298 0.2714 0.4195 +26429TIP3 H133910 9.897 5.165 0.859 -3.2078 -0.7859 -0.0785 +26429TIP3 H233911 9.956 5.058 0.949 -0.0104 1.4236 0.6275 +26430TIP3 OH233912 10.919 8.679 22.415 0.0955 0.5919 0.5185 +26430TIP3 H133913 10.973 8.616 22.366 -1.0830 -1.0092 1.1811 +26430TIP3 H233914 10.868 8.724 22.348 -0.2874 -0.3910 0.1306 +26431TIP3 OH233915 11.504 11.296 3.511 0.2927 -0.1100 -0.2361 +26431TIP3 H133916 11.513 11.370 3.572 2.9318 -0.0737 -0.5428 +26431TIP3 H233917 11.543 11.222 3.557 -1.1036 -1.0218 -0.4655 +26432TIP3 OH233918 0.947 8.198 3.372 0.4604 0.3016 -0.5127 +26432TIP3 H133919 0.878 8.264 3.372 0.4210 0.2638 -0.2340 +26432TIP3 H233920 0.957 8.173 3.465 0.3768 -0.1805 -0.6282 +26433TIP3 OH233921 6.960 2.373 2.494 -0.4088 0.5231 0.0193 +26433TIP3 H133922 7.045 2.332 2.479 -0.6130 0.1504 -0.1419 +26433TIP3 H233923 6.925 2.388 2.407 -1.4507 -1.3352 0.0754 +26434TIP3 OH233924 5.571 5.880 22.140 -0.4401 -0.2817 0.2727 +26434TIP3 H133925 5.542 5.963 22.102 -0.8061 -0.2353 0.6429 +26434TIP3 H233926 5.529 5.813 22.087 0.8426 -0.2566 -0.8036 +26435TIP3 OH233927 7.589 11.159 1.861 0.1673 -0.1092 0.2859 +26435TIP3 H133928 7.563 11.192 1.947 -3.6597 -1.4085 -0.1926 +26435TIP3 H233929 7.623 11.072 1.878 0.9079 0.2372 0.6075 +26436TIP3 OH233930 2.551 0.985 0.278 0.4213 -0.4072 0.5595 +26436TIP3 H133931 2.643 0.989 0.303 0.6999 0.7449 -0.5484 +26436TIP3 H233932 2.524 0.895 0.299 1.6729 -0.6381 1.2597 +26437TIP3 OH233933 4.013 5.017 2.578 0.8530 -0.0650 -0.3900 +26437TIP3 H133934 3.962 4.998 2.657 0.0538 0.8139 -0.6716 +26437TIP3 H233935 4.104 5.009 2.606 0.6528 -3.3845 -0.2883 +26438TIP3 OH233936 2.283 4.237 1.743 -0.1322 -0.6799 -0.1268 +26438TIP3 H133937 2.236 4.293 1.681 -0.0139 -1.3382 -0.8222 +26438TIP3 H233938 2.298 4.155 1.695 0.3658 -1.0327 0.6156 +26439TIP3 OH233939 10.854 1.988 20.486 0.2882 0.2721 0.2967 +26439TIP3 H133940 10.900 2.016 20.407 -2.8675 1.5832 -1.2335 +26439TIP3 H233941 10.808 1.909 20.460 0.9772 -0.5688 1.5487 +26440TIP3 OH233942 8.043 7.812 3.733 0.1686 -0.2836 -0.2710 +26440TIP3 H133943 8.113 7.748 3.718 -0.7013 -1.6748 1.2802 +26440TIP3 H233944 7.968 7.777 3.685 0.1409 0.4975 -0.8175 +26441TIP3 OH233945 4.652 1.829 3.915 -0.5369 -0.3112 0.2414 +26441TIP3 H133946 4.687 1.743 3.937 1.6402 0.1253 -1.2045 +26441TIP3 H233947 4.588 1.811 3.845 1.8006 -0.6392 -1.9564 +26442TIP3 OH233948 6.421 9.383 0.274 0.3050 0.1426 -0.5289 +26442TIP3 H133949 6.419 9.419 0.363 1.6020 -1.7625 0.3499 +26442TIP3 H233950 6.337 9.338 0.265 1.4396 -2.5920 1.1596 +26443TIP3 OH233951 4.008 11.590 2.132 -0.7917 -0.1788 -0.7467 +26443TIP3 H133952 3.998 11.589 2.036 -1.6220 -1.9214 -0.6900 +26443TIP3 H233953 4.024 11.499 2.155 -1.6725 0.0371 0.8753 +26444TIP3 OH233954 1.657 3.082 0.982 0.1973 -0.0586 -0.0573 +26444TIP3 H133955 1.691 3.004 0.939 -0.1767 -0.4052 0.2641 +26444TIP3 H233956 1.567 3.089 0.952 0.0071 -0.1646 0.4731 +26445TIP3 OH233957 5.391 1.208 4.031 0.1214 0.7023 -0.2355 +26445TIP3 H133958 5.383 1.300 4.056 3.6380 1.1488 -0.1936 +26445TIP3 H233959 5.445 1.209 3.952 0.0964 -1.2993 -0.3399 +26446TIP3 OH233960 1.795 11.356 1.252 0.8268 -0.3247 0.3554 +26446TIP3 H133961 1.812 11.441 1.292 2.6441 -0.7510 0.6004 +26446TIP3 H233962 1.861 11.349 1.183 -0.9427 -0.4769 -1.4115 +26447TIP3 OH233963 5.811 2.797 1.377 -0.3100 0.2992 0.2567 +26447TIP3 H133964 5.728 2.766 1.413 -0.9834 1.3557 -0.3193 +26447TIP3 H233965 5.797 2.891 1.361 1.5730 0.9218 1.7766 +26448TIP3 OH233966 9.314 3.610 1.085 -0.0937 0.1972 -0.0831 +26448TIP3 H133967 9.282 3.525 1.117 -0.4660 0.8796 1.4727 +26448TIP3 H233968 9.377 3.587 1.017 -0.0514 -1.3423 0.4198 +26449TIP3 OH233969 4.236 11.091 22.338 -0.0424 0.7933 0.4203 +26449TIP3 H133970 4.230 11.121 22.429 -0.0441 2.3673 -0.0662 +26449TIP3 H233971 4.183 11.154 22.289 0.6845 0.4819 -0.7912 +26450TIP3 OH233972 6.482 4.099 3.377 -0.4296 -0.1200 0.2008 +26450TIP3 H133973 6.403 4.136 3.415 -0.6549 -2.3842 2.1713 +26450TIP3 H233974 6.455 4.013 3.344 0.4523 0.5430 -2.5562 +26451TIP3 OH233975 5.422 11.213 22.369 -0.0747 -0.1521 -0.2482 +26451TIP3 H133976 5.427 11.119 22.384 -0.4429 -0.9032 -3.9500 +26451TIP3 H233977 5.363 11.222 22.294 0.3148 3.0110 -0.2911 +26452TIP3 OH233978 2.916 7.337 18.952 0.3013 -0.4336 0.2505 +26452TIP3 H133979 2.879 7.422 18.974 2.2114 0.8757 -1.2132 +26452TIP3 H233980 2.876 7.314 18.868 1.1082 -0.0742 -0.2463 +26453TIP3 OH233981 9.086 9.289 22.512 0.1512 0.0131 -0.5500 +26453TIP3 H133982 8.991 9.298 22.519 -0.1281 -1.5533 -1.8480 +26453TIP3 H233983 9.103 9.288 22.418 1.3512 -0.5537 -0.3427 +26454TIP3 OH233984 11.399 2.711 19.084 -0.0713 0.1383 -0.2447 +26454TIP3 H133985 11.391 2.801 19.115 -0.6541 0.3902 -1.1205 +26454TIP3 H233986 11.485 2.707 19.042 0.7376 -0.2107 1.3500 +26455TIP3 OH233987 5.572 4.724 20.169 0.4110 -0.5224 0.2514 +26455TIP3 H133988 5.634 4.771 20.226 0.5243 -0.5924 0.1852 +26455TIP3 H233989 5.626 4.690 20.098 0.0961 0.5829 -0.5402 +26456TIP3 OH233990 9.610 0.497 1.582 0.7555 0.5214 0.0117 +26456TIP3 H133991 9.617 0.564 1.649 1.6940 0.7871 -0.3297 +26456TIP3 H233992 9.610 0.414 1.631 -0.6313 0.7645 0.4426 +26457TIP3 OH233993 3.076 2.831 2.163 0.0689 -0.8122 0.1268 +26457TIP3 H133994 3.016 2.888 2.209 -0.0608 -0.8756 0.0379 +26457TIP3 H233995 3.046 2.832 2.072 0.3308 -0.6765 0.0409 +26458TIP3 OH233996 0.869 5.399 20.050 -0.1454 -0.5711 0.0538 +26458TIP3 H133997 0.959 5.365 20.049 0.1081 0.0914 -0.0679 +26458TIP3 H233998 0.837 5.382 19.961 -0.1713 -0.8751 0.1189 +26459TIP3 OH233999 3.623 8.960 2.745 0.3048 -0.0713 -0.0387 +26459TIP3 H134000 3.707 9.003 2.730 0.0802 0.6257 0.6416 +26459TIP3 H234001 3.563 9.031 2.767 -0.8326 -0.3679 -1.8820 +26460TIP3 OH234002 6.801 5.749 3.199 -0.2000 0.1955 -0.3057 +26460TIP3 H134003 6.842 5.697 3.131 -0.7937 -1.4211 0.5270 +26460TIP3 H234004 6.732 5.798 3.154 0.6043 0.5851 -1.1573 +26461TIP3 OH234005 4.880 1.263 19.926 -0.1938 0.4255 -0.1188 +26461TIP3 H134006 4.802 1.284 19.874 -0.4561 -2.3134 -0.9967 +26461TIP3 H234007 4.851 1.271 20.017 -1.4479 -0.2739 -0.4334 +26462TIP3 OH234008 3.862 0.437 0.779 0.1859 0.4746 0.9083 +26462TIP3 H134009 3.778 0.391 0.787 -0.2632 0.8988 -1.0529 +26462TIP3 H234010 3.866 0.466 0.688 2.3186 0.7715 1.0361 +26463TIP3 OH234011 8.617 3.500 2.654 -0.6424 0.2854 0.3914 +26463TIP3 H134012 8.707 3.480 2.678 -0.9423 -1.5447 0.1933 +26463TIP3 H234013 8.572 3.511 2.738 -0.5117 -0.2553 0.5389 +26464TIP3 OH234014 2.690 5.027 0.698 -0.2794 0.4842 -0.2577 +26464TIP3 H134015 2.637 4.976 0.637 -0.3475 -0.1710 0.3401 +26464TIP3 H234016 2.633 5.098 0.726 -1.0007 -0.4250 0.6698 +26465TIP3 OH234017 7.832 11.245 3.357 0.6817 -0.1111 -0.4268 +26465TIP3 H134018 7.866 11.199 3.280 0.0239 0.7768 -1.2704 +26465TIP3 H234019 7.874 11.331 3.354 1.1844 -0.3046 0.6098 +26466TIP3 OH234020 8.271 7.509 1.821 -0.5235 0.1863 0.1463 +26466TIP3 H134021 8.337 7.576 1.804 -0.5797 0.3697 0.6263 +26466TIP3 H234022 8.207 7.521 1.750 -1.0086 1.2670 0.7245 +26467TIP3 OH234023 4.928 4.193 21.187 0.0216 0.0001 0.4413 +26467TIP3 H134024 4.991 4.181 21.115 0.0568 0.8965 0.3136 +26467TIP3 H234025 4.906 4.104 21.213 0.0711 -0.3491 -0.6324 +26468TIP3 OH234026 11.209 4.413 18.431 -0.6114 0.0507 0.5034 +26468TIP3 H134027 11.251 4.458 18.358 -1.9042 1.3846 0.5475 +26468TIP3 H234028 11.275 4.349 18.460 0.6733 0.8299 -0.5571 +26469TIP3 OH234029 11.498 1.476 1.850 0.4324 -0.1547 0.0680 +26469TIP3 H134030 11.443 1.398 1.849 -2.8834 1.9389 -1.0776 +26469TIP3 H234031 11.484 1.515 1.937 -0.2627 0.5750 -0.3541 +26470TIP3 OH234032 10.476 1.097 1.387 0.2121 0.2930 -0.0886 +26470TIP3 H134033 10.406 1.050 1.433 -0.5829 1.1980 -0.3362 +26470TIP3 H234034 10.546 1.105 1.452 0.1819 -0.8021 0.0994 +26471TIP3 OH234035 3.028 7.463 1.411 -0.0622 -0.4615 0.3121 +26471TIP3 H134036 3.093 7.534 1.407 -0.7259 0.2028 1.1094 +26471TIP3 H234037 3.044 7.420 1.495 -0.9831 0.0318 0.7475 +26472TIP3 OH234038 1.554 10.245 22.439 0.3883 0.0682 -0.1918 +26472TIP3 H134039 1.609 10.267 22.364 1.9143 -0.9216 0.5865 +26472TIP3 H234040 1.483 10.310 22.437 1.4713 1.2646 -1.3405 +26473TIP3 OH234041 4.219 5.473 3.195 -0.4409 -0.2510 -0.3526 +26473TIP3 H134042 4.301 5.443 3.234 0.6382 1.8444 -0.8598 +26473TIP3 H234043 4.154 5.462 3.265 0.1967 -2.0777 0.0069 +26474TIP3 OH234044 3.909 2.045 0.517 0.2431 -0.5634 0.8338 +26474TIP3 H134045 3.963 2.095 0.578 -1.1164 0.8775 0.9258 +26474TIP3 H234046 3.834 2.102 0.500 0.2950 -1.1261 -1.7544 +26475TIP3 OH234047 11.153 3.019 19.369 -0.7694 -0.0344 0.9296 +26475TIP3 H134048 11.148 2.975 19.454 -2.4906 0.1877 0.9736 +26475TIP3 H234049 11.069 3.064 19.359 -0.8709 -0.5599 -1.1641 +26476TIP3 OH234050 10.141 8.458 21.794 0.8432 -0.1483 0.3034 +26476TIP3 H134051 10.196 8.531 21.821 -0.5703 1.3143 -0.5674 +26476TIP3 H234052 10.052 8.484 21.818 0.3503 -1.8707 0.5214 +26477TIP3 OH234053 5.394 9.409 2.066 0.1912 0.2029 -1.1431 +26477TIP3 H134054 5.326 9.343 2.056 -0.0101 0.3349 -0.6633 +26477TIP3 H234055 5.355 9.476 2.121 1.2261 -0.4858 0.5225 +26478TIP3 OH234056 6.252 8.739 2.837 -0.3251 -0.2568 0.1331 +26478TIP3 H134057 6.338 8.708 2.868 -0.8627 -1.9694 0.0534 +26478TIP3 H234058 6.190 8.700 2.898 -1.1364 -0.3595 -0.7472 +26479TIP3 OH234059 5.365 4.969 2.669 0.3354 -0.4015 -0.1095 +26479TIP3 H134060 5.409 4.935 2.591 -1.0416 1.1258 -1.6770 +26479TIP3 H234061 5.425 5.035 2.704 1.2886 -1.6203 0.6032 +26480TIP3 OH234062 5.980 0.066 1.593 0.2094 -0.6512 0.0168 +26480TIP3 H134063 5.962 0.131 1.661 -0.1379 -2.2526 1.5383 +26480TIP3 H234064 6.054 0.101 1.544 1.6728 -0.2497 2.3880 +26481TIP3 OH234065 2.557 2.034 2.281 0.0503 -0.4371 -0.0371 +26481TIP3 H134066 2.480 1.999 2.326 0.6465 -0.7934 0.7492 +26481TIP3 H234067 2.578 2.115 2.329 0.7697 -0.8882 0.4375 +26482TIP3 OH234068 8.605 4.384 2.266 0.2931 0.2809 -0.0500 +26482TIP3 H134069 8.614 4.436 2.346 -0.8763 -2.3372 1.9703 +26482TIP3 H234070 8.688 4.396 2.220 0.7717 2.3803 1.2139 +26483TIP3 OH234071 5.215 8.483 3.214 0.0173 0.1454 -0.3781 +26483TIP3 H134072 5.265 8.444 3.286 0.1167 1.5367 0.3351 +26483TIP3 H234073 5.227 8.577 3.225 -2.9359 0.5694 -0.0371 +26484TIP3 OH234074 0.766 5.392 0.386 -0.3005 0.3706 0.0691 +26484TIP3 H134075 0.707 5.455 0.427 1.0689 1.3769 0.5505 +26484TIP3 H234076 0.817 5.356 0.459 0.6390 0.5404 -0.4951 +26485TIP3 OH234077 6.341 1.742 3.171 0.3906 0.1197 0.5833 +26485TIP3 H134078 6.426 1.723 3.131 0.1011 -0.3500 0.1747 +26485TIP3 H234079 6.289 1.781 3.100 -0.3568 -1.3645 0.2588 +26486TIP3 OH234080 1.899 6.183 0.570 0.0493 0.1933 -0.8400 +26486TIP3 H134081 1.931 6.271 0.588 -1.7331 1.1188 -1.9193 +26486TIP3 H234082 1.971 6.125 0.595 0.8791 1.8740 0.8485 +26487TIP3 OH234083 8.748 6.074 0.099 -0.4443 0.2637 0.0484 +26487TIP3 H134084 8.707 6.114 0.023 0.1625 0.0957 -0.3764 +26487TIP3 H234085 8.842 6.082 0.082 -0.3110 -0.7921 0.2453 +26488TIP3 OH234086 7.582 10.913 21.124 0.7793 0.1233 -0.2341 +26488TIP3 H134087 7.574 10.828 21.167 1.8432 0.1494 0.0371 +26488TIP3 H234088 7.523 10.970 21.174 -0.7070 -0.6626 -1.0369 +26489TIP3 OH234089 9.974 9.269 21.977 0.2961 -0.1402 0.9749 +26489TIP3 H134090 10.069 9.283 21.976 0.5538 -1.7057 -0.2414 +26489TIP3 H234091 9.951 9.257 21.885 -0.9972 -0.3483 1.3127 +26490TIP3 OH234092 10.180 5.561 3.579 0.1048 -0.5035 0.3066 +26490TIP3 H134093 10.212 5.517 3.657 1.1879 0.1395 0.2397 +26490TIP3 H234094 10.257 5.601 3.540 -0.8684 1.9867 0.7134 +26491TIP3 OH234095 4.222 1.434 1.844 0.3107 -0.0528 0.0093 +26491TIP3 H134096 4.259 1.364 1.898 0.8427 -0.8665 -1.3621 +26491TIP3 H234097 4.294 1.462 1.788 -0.8053 -0.9656 -2.0096 +26492TIP3 OH234098 3.125 2.550 19.573 0.0459 -0.1024 0.0181 +26492TIP3 H134099 3.131 2.455 19.562 0.5526 -0.4790 2.6947 +26492TIP3 H234100 3.152 2.587 19.489 0.9126 -2.3093 -0.7309 +26493TIP3 OH234101 2.124 11.326 0.106 -0.3177 0.3085 0.2231 +26493TIP3 H134102 2.148 11.265 0.036 -1.1386 2.0461 -1.6775 +26493TIP3 H234103 2.032 11.305 0.125 0.2062 -0.8926 1.6481 +26494TIP3 OH234104 11.462 9.515 0.684 0.6713 -0.3662 -0.5935 +26494TIP3 H134105 11.553 9.494 0.666 0.9643 -0.3067 0.7318 +26494TIP3 H234106 11.456 9.610 0.668 1.1868 -0.1143 0.5806 +26495TIP3 OH234107 10.509 5.989 19.594 0.5186 0.1691 0.1058 +26495TIP3 H134108 10.508 6.062 19.532 1.3412 0.9307 0.9675 +26495TIP3 H234109 10.468 6.023 19.673 0.3010 -0.5200 0.2998 +26496TIP3 OH234110 10.206 6.006 0.131 0.6470 0.1360 0.2034 +26496TIP3 H134111 10.260 6.040 0.204 0.0848 -1.8424 1.6116 +26496TIP3 H234112 10.259 5.936 0.093 -1.0276 -2.1862 1.9329 +26497TIP3 OH234113 2.231 4.274 20.555 0.3548 -0.1638 0.0890 +26497TIP3 H134114 2.209 4.358 20.597 0.9713 0.7125 -1.2465 +26497TIP3 H234115 2.321 4.257 20.580 0.5411 0.0725 -0.4136 +26498TIP3 OH234116 3.114 8.179 3.636 -0.5154 0.2521 -0.6115 +26498TIP3 H134117 3.131 8.243 3.705 0.2776 -0.1279 -0.4446 +26498TIP3 H234118 3.056 8.115 3.677 1.6253 -1.1440 0.4416 +26499TIP3 OH234119 5.419 6.032 4.833 0.1356 0.0339 -0.1356 +26499TIP3 H134120 5.503 5.986 4.830 0.8455 1.3149 -1.0224 +26499TIP3 H234121 5.353 5.964 4.819 0.9129 -1.2060 1.8287 +26500TIP3 OH234122 1.286 7.187 2.649 -0.3220 -0.0127 -0.6053 +26500TIP3 H134123 1.365 7.204 2.598 0.6716 -1.7330 0.2837 +26500TIP3 H234124 1.227 7.144 2.587 0.1843 -0.4650 -0.7823 +26501TIP3 OH234125 0.477 1.811 21.167 -0.2546 -0.2971 0.5108 +26501TIP3 H134126 0.394 1.821 21.213 -0.4145 0.4051 0.0810 +26501TIP3 H234127 0.468 1.729 21.118 -1.1444 0.3383 -0.4264 +26502TIP3 OH234128 3.876 9.308 2.816 -0.6427 0.0176 -0.1411 +26502TIP3 H134129 3.825 9.244 2.766 -1.2244 1.2856 -1.2309 +26502TIP3 H234130 3.836 9.308 2.904 -0.4700 -1.2726 -0.0536 +26503TIP3 OH234131 10.206 4.510 21.859 0.2823 0.0142 -0.4078 +26503TIP3 H134132 10.246 4.443 21.915 1.6582 0.6015 -0.6427 +26503TIP3 H234133 10.131 4.466 21.819 1.3066 -1.4908 -0.7788 +26504TIP3 OH234134 8.204 7.686 19.714 0.1339 -0.3794 -0.3677 +26504TIP3 H134135 8.289 7.642 19.701 0.1553 -0.4664 0.0408 +26504TIP3 H234136 8.208 7.718 19.804 -0.5160 -0.9222 -0.1426 +26505TIP3 OH234137 3.571 1.540 0.612 0.0525 -0.0923 -0.4060 +26505TIP3 H134138 3.539 1.450 0.606 -1.1595 0.0581 2.2095 +26505TIP3 H234139 3.666 1.531 0.618 0.1262 -0.9994 -2.1943 +26506TIP3 OH234140 4.611 5.230 19.969 -0.1513 0.3106 -0.2863 +26506TIP3 H134141 4.584 5.319 19.991 1.8176 1.5136 -2.2479 +26506TIP3 H234142 4.699 5.223 20.006 0.3823 -0.1629 -1.5950 +26507TIP3 OH234143 5.552 3.563 0.910 0.2380 0.2760 -0.0063 +26507TIP3 H134144 5.540 3.469 0.895 -0.3949 0.3725 -0.1158 +26507TIP3 H234145 5.530 3.604 0.827 -2.3712 0.7326 0.8267 +26508TIP3 OH234146 0.639 8.926 2.285 -0.9604 -0.2536 0.6008 +26508TIP3 H134147 0.697 9.002 2.292 -0.8528 -0.4598 2.5043 +26508TIP3 H234148 0.576 8.937 2.356 -0.4623 -2.3149 1.4430 +26509TIP3 OH234149 3.139 2.382 1.792 -0.5066 0.0834 -0.5902 +26509TIP3 H134150 3.058 2.389 1.842 0.4667 -1.1145 1.2928 +26509TIP3 H234151 3.202 2.343 1.853 1.3386 0.4096 -2.1556 +26510TIP3 OH234152 4.624 2.611 3.230 0.0328 0.2972 -0.4182 +26510TIP3 H134153 4.714 2.623 3.198 -0.2374 1.2548 -0.8369 +26510TIP3 H234154 4.599 2.525 3.197 1.2065 -0.5296 0.7105 +26511TIP3 OH234155 4.681 11.516 1.011 -0.2914 0.4273 -0.2129 +26511TIP3 H134156 4.658 11.522 0.918 -0.1392 -0.4602 -0.3177 +26511TIP3 H234157 4.759 11.571 1.020 0.8218 -0.9648 -1.0171 +26512TIP3 OH234158 7.607 5.870 22.519 0.1853 -0.4574 0.0980 +26512TIP3 H134159 7.637 5.961 22.517 0.1215 -0.4357 -1.0638 +26512TIP3 H234160 7.687 5.818 22.515 0.3616 -0.5303 2.8789 +26513TIP3 OH234161 2.168 11.172 2.933 0.7574 0.7623 0.2351 +26513TIP3 H134162 2.080 11.135 2.944 0.7641 0.2285 -1.3037 +26513TIP3 H234163 2.170 11.204 2.843 3.0197 -1.7619 -0.7520 +26514TIP3 OH234164 6.010 7.992 2.934 -0.8862 -0.3520 0.2528 +26514TIP3 H134165 6.105 7.998 2.922 -0.7148 -0.6893 1.3365 +26514TIP3 H234166 5.995 7.902 2.964 -1.4041 0.0384 1.2119 +26515TIP3 OH234167 4.554 7.918 2.062 0.1519 -0.5012 0.1905 +26515TIP3 H134168 4.587 7.955 1.981 -1.1684 -0.3913 -0.3232 +26515TIP3 H234169 4.552 7.823 2.046 -1.2028 -0.4027 -0.3644 +26516TIP3 OH234170 11.111 9.941 0.084 -0.0462 0.1911 0.4932 +26516TIP3 H134171 11.095 9.853 0.050 -1.1815 0.2751 0.7949 +26516TIP3 H234172 11.036 9.960 0.140 1.0274 0.6778 1.8154 +26517TIP3 OH234173 5.393 8.250 22.057 -0.3274 -0.0686 -0.6050 +26517TIP3 H134174 5.417 8.316 22.121 1.3180 -0.8687 -0.3415 +26517TIP3 H234175 5.383 8.298 21.975 1.2251 0.4952 -0.5054 +26518TIP3 OH234176 7.018 6.063 21.206 0.7935 -0.6085 0.0925 +26518TIP3 H134177 6.985 5.973 21.216 0.0214 -0.2177 1.3161 +26518TIP3 H234178 7.063 6.080 21.289 -0.1894 0.5682 0.4067 +26519TIP3 OH234179 2.118 1.544 20.944 -0.0242 -0.4468 0.0904 +26519TIP3 H134180 2.176 1.472 20.920 2.7555 1.2970 1.1307 +26519TIP3 H234181 2.057 1.506 21.008 1.0810 -1.9586 0.2943 +26520TIP3 OH234182 2.317 6.172 1.691 -0.2713 -0.1142 -0.4759 +26520TIP3 H134183 2.345 6.095 1.642 0.6692 -0.2198 0.1939 +26520TIP3 H234184 2.263 6.221 1.630 1.3844 0.0926 -1.8426 +26521TIP3 OH234185 4.171 2.913 2.761 -0.0259 0.1598 -0.4487 +26521TIP3 H134186 4.260 2.912 2.795 0.3551 0.7496 -1.3912 +26521TIP3 H234187 4.132 2.832 2.793 0.9567 -0.2603 -0.2979 +26522TIP3 OH234188 10.416 1.918 2.737 -0.1269 0.0493 0.1651 +26522TIP3 H134189 10.408 1.970 2.817 -0.0392 -1.1535 0.9831 +26522TIP3 H234190 10.392 1.978 2.666 -3.0256 0.3973 1.3072 +26523TIP3 OH234191 8.066 0.247 22.454 -0.2785 0.2032 -0.4127 +26523TIP3 H134192 8.048 0.154 22.469 1.1981 -0.1323 -0.6207 +26523TIP3 H234193 8.035 0.291 22.533 -1.0989 -0.4424 -0.3644 +26524TIP3 OH234194 3.041 4.771 19.002 0.8958 0.2483 0.1250 +26524TIP3 H134195 3.101 4.796 19.072 0.7433 0.6017 0.1318 +26524TIP3 H234196 3.007 4.854 18.968 1.2967 0.1003 -0.6639 +26525TIP3 OH234197 1.773 2.233 2.712 -0.1048 0.0035 0.4279 +26525TIP3 H134198 1.842 2.195 2.767 -0.5985 0.1819 1.1950 +26525TIP3 H234199 1.772 2.179 2.634 -0.5139 -1.3394 1.3180 +26526TIP3 OH234200 7.841 10.478 2.236 -0.1942 0.9437 -0.5969 +26526TIP3 H134201 7.925 10.436 2.215 0.2331 1.5177 -0.0865 +26526TIP3 H234202 7.810 10.431 2.314 0.6317 1.9947 0.4066 +26527TIP3 OH234203 3.783 6.831 19.811 0.6867 0.4890 0.1868 +26527TIP3 H134204 3.843 6.860 19.880 3.6946 0.4192 -2.2069 +26527TIP3 H234205 3.811 6.741 19.792 -0.5730 0.2585 -0.6663 +26528TIP3 OH234206 0.999 6.073 21.481 -0.1652 0.2481 -0.0225 +26528TIP3 H134207 0.956 6.148 21.522 -1.0880 -0.6726 0.7527 +26528TIP3 H234208 1.073 6.054 21.538 -1.0086 -0.5594 0.8387 +26529TIP3 OH234209 1.335 1.144 0.490 -0.3428 0.3166 -0.5697 +26529TIP3 H134210 1.291 1.186 0.564 0.5826 -0.4958 0.4619 +26529TIP3 H234211 1.292 1.182 0.413 -0.6416 1.9385 0.3439 +26530TIP3 OH234212 10.888 2.842 2.619 -0.0082 -0.6079 -0.6078 +26530TIP3 H134213 10.897 2.867 2.527 0.3257 4.0555 0.4273 +26530TIP3 H234214 10.977 2.819 2.646 -0.0716 -1.7997 -1.3644 +26531TIP3 OH234215 1.912 7.287 0.341 0.0553 0.3253 -0.6269 +26531TIP3 H134216 1.910 7.338 0.421 1.6757 1.9094 -1.5120 +26531TIP3 H234217 1.936 7.199 0.369 -0.7557 0.5109 0.7399 +26532TIP3 OH234218 5.144 2.764 3.053 -0.5382 0.5383 -0.1853 +26532TIP3 H134219 5.150 2.677 3.094 0.0485 1.8816 2.9108 +26532TIP3 H234220 5.225 2.773 3.004 -1.1625 -1.0858 -1.6373 +26533TIP3 OH234221 6.934 4.795 2.394 0.0223 -0.0385 0.0436 +26533TIP3 H134222 6.925 4.887 2.417 1.0906 -0.1371 0.9467 +26533TIP3 H234223 6.917 4.748 2.476 -0.8960 -0.6799 -0.4892 +26534TIP3 OH234224 2.403 4.739 2.639 -0.8254 -0.1585 -0.6629 +26534TIP3 H134225 2.434 4.679 2.571 -3.1921 -0.6718 -1.3849 +26534TIP3 H234226 2.317 4.768 2.608 -1.2374 0.9087 1.3228 +26535TIP3 OH234227 10.037 7.705 21.792 0.3781 0.0760 0.0414 +26535TIP3 H134228 9.947 7.674 21.783 -0.3000 1.3727 1.6305 +26535TIP3 H234229 10.052 7.707 21.887 2.1133 -0.1874 -0.1997 +26536TIP3 OH234230 6.533 4.931 2.761 0.2257 0.1912 0.3837 +26536TIP3 H134231 6.589 5.009 2.762 0.3514 0.1527 -1.0098 +26536TIP3 H234232 6.448 4.962 2.731 0.3978 -0.2485 -0.6234 +26537TIP3 OH234233 10.924 5.836 2.683 0.1189 -0.0540 0.6269 +26537TIP3 H134234 10.837 5.808 2.653 0.6006 -1.8317 0.7752 +26537TIP3 H234235 10.911 5.864 2.773 -0.4180 0.3765 0.4216 +26538TIP3 OH234236 9.635 4.682 0.497 -0.2401 0.3448 0.7831 +26538TIP3 H134237 9.571 4.648 0.560 -1.7397 -0.0573 -0.8789 +26538TIP3 H234238 9.720 4.667 0.539 -1.1094 -1.0837 2.1640 +26539TIP3 OH234239 4.308 3.579 2.363 0.2280 -0.8548 0.2011 +26539TIP3 H134240 4.235 3.536 2.319 -0.5960 0.2858 0.3995 +26539TIP3 H234241 4.277 3.668 2.378 1.9727 -0.0993 -0.4490 +26540TIP3 OH234242 10.265 3.542 20.985 -0.0195 -0.3000 0.1305 +26540TIP3 H134243 10.229 3.516 21.070 -3.1442 -2.1266 -1.5645 +26540TIP3 H234244 10.220 3.623 20.963 -0.8421 -0.9654 -0.6838 +26541TIP3 OH234245 3.226 7.512 21.374 -0.2988 -0.3290 -0.2949 +26541TIP3 H134246 3.249 7.553 21.291 0.0499 -0.3658 -0.2179 +26541TIP3 H234247 3.149 7.561 21.404 0.2697 0.4661 -0.0746 +26542TIP3 OH234248 4.775 3.004 1.522 -0.1246 0.6358 -0.6193 +26542TIP3 H134249 4.691 3.022 1.479 -0.6365 1.2930 0.6102 +26542TIP3 H234250 4.820 3.088 1.523 0.3597 0.3807 -0.8716 +26543TIP3 OH234251 8.394 0.626 3.012 0.3563 0.1528 -0.1666 +26543TIP3 H134252 8.299 0.623 3.025 0.1890 0.9785 -1.0645 +26543TIP3 H234253 8.430 0.642 3.099 -0.4168 1.1879 -0.0251 +26544TIP3 OH234254 9.201 4.612 20.693 0.2251 -0.5876 -0.2865 +26544TIP3 H134255 9.248 4.695 20.697 1.9390 -1.4975 -0.4538 +26544TIP3 H234256 9.235 4.569 20.615 -1.0535 -1.2231 -0.5251 +26545TIP3 OH234257 3.926 0.327 1.413 0.3340 0.2987 0.0767 +26545TIP3 H134258 3.988 0.361 1.348 0.3533 -0.1106 -0.1221 +26545TIP3 H234259 3.977 0.320 1.494 -0.0029 1.9696 0.4629 +26546TIP3 OH234260 2.428 1.112 3.044 -0.4438 0.3268 0.2624 +26546TIP3 H134261 2.410 1.109 3.138 -1.9499 0.8758 0.0129 +26546TIP3 H234262 2.491 1.183 3.034 1.1350 -0.8820 1.0250 +26547TIP3 OH234263 0.406 7.007 19.561 -0.4458 0.2528 0.6075 +26547TIP3 H134264 0.454 7.036 19.483 0.0324 0.6106 1.0331 +26547TIP3 H234265 0.381 6.916 19.541 -2.9874 1.2322 -1.2176 +26548TIP3 OH234266 7.039 9.052 0.761 -0.5181 -0.1974 -0.0547 +26548TIP3 H134267 7.031 9.094 0.846 -1.6422 -0.3892 -0.0619 +26548TIP3 H234268 7.119 8.999 0.768 1.3504 2.4083 -0.2625 +26549TIP3 OH234269 0.388 2.380 0.384 0.0604 0.1024 -0.2099 +26549TIP3 H134270 0.446 2.455 0.374 0.2648 -0.1822 -1.3703 +26549TIP3 H234271 0.300 2.416 0.381 0.1449 0.2429 -1.4849 +26550TIP3 OH234272 5.941 7.367 19.939 -0.5516 0.1911 -0.6433 +26550TIP3 H134273 5.947 7.364 20.035 -0.2422 -2.4916 -0.6811 +26550TIP3 H234274 5.865 7.313 19.918 -0.0297 -0.0679 -1.9608 +26551TIP3 OH234275 4.877 1.624 3.179 0.1426 -0.3001 0.1709 +26551TIP3 H134276 4.806 1.632 3.115 0.6558 -0.5458 -0.4364 +26551TIP3 H234277 4.888 1.713 3.213 1.4649 0.3946 -1.8437 +26552TIP3 OH234278 0.060 11.588 2.637 -0.0761 0.0407 0.1195 +26552TIP3 H134279 0.043 11.500 2.603 -1.7436 0.4596 -0.2692 +26552TIP3 H234280 0.095 11.573 2.724 1.7024 -1.0210 -0.7289 +26553TIP3 OH234281 7.997 6.002 20.485 0.2304 -0.5196 0.1340 +26553TIP3 H134282 7.924 6.029 20.541 0.1287 -1.6681 0.5772 +26553TIP3 H234283 8.044 5.935 20.536 1.4782 0.0463 -0.2269 +26554TIP3 OH234284 7.904 9.377 2.496 0.3570 -0.2431 1.1143 +26554TIP3 H134285 7.984 9.430 2.504 -0.0032 0.0389 3.4203 +26554TIP3 H234286 7.871 9.369 2.586 -1.9916 -0.7242 0.2716 +26555TIP3 OH234287 6.918 9.998 19.994 0.5051 0.3155 -0.3748 +26555TIP3 H134288 6.828 10.023 19.976 0.2049 1.5181 2.3160 +26555TIP3 H234289 6.970 10.072 19.963 0.5063 0.0371 -1.0597 +26556TIP3 OH234290 1.400 4.798 2.172 0.4392 -0.7693 0.7176 +26556TIP3 H134291 1.477 4.854 2.182 0.6296 -0.8176 -0.3079 +26556TIP3 H234292 1.434 4.709 2.174 0.3434 -0.8035 0.8123 +26557TIP3 OH234293 2.646 6.586 2.686 0.1850 -0.3876 0.3934 +26557TIP3 H134294 2.687 6.630 2.611 1.3166 -0.5210 0.9133 +26557TIP3 H234295 2.707 6.516 2.709 0.0273 -0.1264 1.6717 +26558TIP3 OH234296 2.997 1.045 3.014 -0.5874 -0.1432 0.0971 +26558TIP3 H134297 2.999 0.950 3.008 1.2104 -0.0487 -3.0926 +26558TIP3 H234298 3.087 1.072 3.001 -1.0392 2.0552 0.9998 +26559TIP3 OH234299 3.555 10.792 21.254 0.4011 -0.5231 0.0522 +26559TIP3 H134300 3.519 10.879 21.237 -0.1664 -0.5432 1.0554 +26559TIP3 H234301 3.519 10.737 21.185 -1.2970 -0.4793 0.8632 +26560TIP3 OH234302 0.944 8.035 19.872 -0.1442 0.0555 0.4193 +26560TIP3 H134303 0.865 8.003 19.916 -0.4907 4.1326 3.3640 +26560TIP3 H234304 1.016 8.008 19.928 0.2184 -0.5863 -0.3335 +26561TIP3 OH234305 6.124 3.093 19.956 0.5757 -0.3628 0.4058 +26561TIP3 H134306 6.166 3.168 19.914 1.4116 0.0495 1.9194 +26561TIP3 H234307 6.164 3.017 19.914 -0.7808 -0.0395 -1.6464 +26562TIP3 OH234308 11.408 9.764 20.190 -0.1766 0.2223 -0.6459 +26562TIP3 H134309 11.317 9.745 20.166 0.1871 -1.2763 -0.9208 +26562TIP3 H234310 11.408 9.858 20.208 -1.8631 0.1871 -0.2396 +26563TIP3 OH234311 7.947 0.128 0.529 -0.6136 0.3877 -0.3147 +26563TIP3 H134312 7.983 0.086 0.608 -2.1402 0.9345 0.7253 +26563TIP3 H234313 7.958 0.063 0.460 -1.0140 -0.9001 0.7946 +26564TIP3 OH234314 10.961 3.485 22.253 0.7162 -0.3882 -0.2434 +26564TIP3 H134315 10.868 3.506 22.252 1.0671 1.2212 -0.6028 +26564TIP3 H234316 10.991 3.503 22.164 1.4524 -0.5405 -0.0316 +26565TIP3 OH234317 4.272 5.164 19.671 0.2940 0.0084 0.0943 +26565TIP3 H134318 4.304 5.233 19.729 -0.0443 -2.1896 3.1202 +26565TIP3 H234319 4.351 5.118 19.642 0.3894 0.3048 -0.1180 +26566TIP3 OH234320 3.394 8.687 21.049 0.0617 0.1589 -0.0553 +26566TIP3 H134321 3.478 8.671 21.007 -1.1142 -3.2430 -1.3737 +26566TIP3 H234322 3.329 8.664 20.983 -1.9502 1.7330 1.2604 +26567TIP3 OH234323 3.880 0.233 2.213 -0.2116 -0.0629 -0.6461 +26567TIP3 H134324 3.939 0.163 2.184 1.3808 -0.1093 2.2948 +26567TIP3 H234325 3.792 0.200 2.195 0.5280 -2.3742 -0.2769 +26568TIP3 OH234326 9.162 9.561 20.391 0.0887 0.0597 0.5646 +26568TIP3 H134327 9.145 9.639 20.443 1.1801 -0.6427 2.0360 +26568TIP3 H234328 9.254 9.569 20.367 -0.5345 0.7077 -1.9303 +26569TIP3 OH234329 9.019 0.342 2.223 -0.5000 -0.3972 -0.2595 +26569TIP3 H134330 9.025 0.268 2.284 -0.1607 -0.5354 -0.4556 +26569TIP3 H234331 9.105 0.345 2.181 -0.5681 0.0088 -0.3717 +26570TIP3 OH234332 9.788 1.376 3.154 -0.1366 -0.4739 0.4517 +26570TIP3 H134333 9.741 1.355 3.235 -0.9986 -1.3248 -0.2445 +26570TIP3 H234334 9.739 1.331 3.085 -1.5875 3.1306 -1.1019 +26571TIP3 OH234335 0.528 6.342 22.038 -0.3712 0.0752 0.0815 +26571TIP3 H134336 0.436 6.360 22.057 -0.1302 1.7665 -0.2823 +26571TIP3 H234337 0.574 6.423 22.060 1.1137 -0.8915 0.7202 +26572TIP3 OH234338 0.203 9.848 21.665 -0.0389 -0.2907 0.1655 +26572TIP3 H134339 0.158 9.864 21.582 -0.2456 1.0148 0.5019 +26572TIP3 H234340 0.163 9.768 21.699 -1.2479 0.1592 -0.1269 +26573TIP3 OH234341 7.836 5.106 19.957 -0.5108 -0.3604 -0.0207 +26573TIP3 H134342 7.815 5.180 20.015 -0.5299 -0.3833 0.0010 +26573TIP3 H234343 7.911 5.136 19.907 0.3606 -0.8486 0.9641 +26574TIP3 OH234344 3.373 2.441 22.019 0.1815 -0.4215 0.0808 +26574TIP3 H134345 3.279 2.457 22.024 0.0978 0.0729 -2.1027 +26574TIP3 H234346 3.380 2.351 21.989 0.3453 -0.1105 -0.8600 +26575TIP3 OH234347 1.302 1.125 1.102 -0.5244 -0.6609 0.4765 +26575TIP3 H134348 1.307 1.219 1.085 -0.9952 -0.5942 0.6992 +26575TIP3 H234349 1.365 1.086 1.041 0.3720 -0.1229 1.0320 +26576TIP3 OH234350 7.219 10.599 1.536 -0.0471 0.6529 -0.4760 +26576TIP3 H134351 7.248 10.631 1.621 -0.7954 0.8769 -0.2992 +26576TIP3 H234352 7.157 10.664 1.505 -0.4053 0.1602 -0.8250 +26577TIP3 OH234353 9.050 11.199 2.388 -0.2080 0.8639 -0.3965 +26577TIP3 H134354 8.980 11.178 2.326 -0.6076 0.9673 0.0157 +26577TIP3 H234355 9.073 11.290 2.369 -1.5177 1.4700 0.7241 +26578TIP3 OH234356 11.076 3.631 3.889 0.1680 0.0114 0.0007 +26578TIP3 H134357 11.099 3.538 3.898 -1.6258 -0.3532 1.3132 +26578TIP3 H234358 11.009 3.646 3.955 1.5934 2.6915 0.9848 +26579TIP3 OH234359 5.087 3.464 21.068 0.3768 -0.4144 0.3879 +26579TIP3 H134360 5.111 3.423 21.152 -0.3519 -0.7994 0.4128 +26579TIP3 H234361 5.062 3.553 21.092 0.4981 -0.4177 0.5329 +26580TIP3 OH234362 11.031 6.356 19.120 0.4066 0.2959 0.7915 +26580TIP3 H134363 11.084 6.388 19.047 -0.0214 0.2435 0.4559 +26580TIP3 H234364 11.030 6.428 19.183 0.5354 0.4470 0.6212 +26581TIP3 OH234365 4.644 6.553 22.407 0.3634 0.1583 0.4143 +26581TIP3 H134366 4.571 6.581 22.462 -0.9808 -0.1847 -1.1299 +26581TIP3 H234367 4.608 6.548 22.319 0.9957 -4.3675 0.1791 +26582TIP3 OH234368 3.832 9.843 18.870 0.4799 -0.4764 0.0828 +26582TIP3 H134369 3.860 9.759 18.833 1.5375 -1.1082 2.1396 +26582TIP3 H234370 3.795 9.820 18.956 -1.8328 0.9060 -0.4483 +26583TIP3 OH234371 10.192 1.651 21.252 -0.9750 0.2032 -0.1168 +26583TIP3 H134372 10.150 1.627 21.169 -0.7167 -1.2785 0.1491 +26583TIP3 H234373 10.139 1.608 21.319 0.9867 -1.9155 0.2136 +26584TIP3 OH234374 2.500 3.841 2.445 0.0916 0.1330 0.2171 +26584TIP3 H134375 2.416 3.888 2.451 -0.9016 -1.2820 -1.4696 +26584TIP3 H234376 2.493 3.772 2.511 0.0542 0.1867 0.2702 +26585TIP3 OH234377 1.960 9.206 0.921 -0.2470 0.2539 0.1126 +26585TIP3 H134378 1.870 9.199 0.953 -0.5234 0.6607 -0.5659 +26585TIP3 H234379 1.951 9.235 0.830 0.5406 -0.5526 -0.2337 +26586TIP3 OH234380 2.428 5.202 2.546 0.4574 -0.1518 0.2238 +26586TIP3 H134381 2.520 5.182 2.529 0.4696 1.3829 -2.0448 +26586TIP3 H234382 2.392 5.120 2.580 2.3881 -1.1744 0.0008 +26587TIP3 OH234383 7.085 2.434 2.237 -0.4071 -0.4077 0.3213 +26587TIP3 H134384 7.097 2.528 2.226 -0.0488 -0.4572 0.2802 +26587TIP3 H234385 7.007 2.414 2.186 0.1722 -0.3244 -0.6079 +26588TIP3 OH234386 9.651 3.464 20.265 0.5050 0.3722 0.2953 +26588TIP3 H134387 9.558 3.451 20.246 0.2841 0.6199 1.1763 +26588TIP3 H234388 9.667 3.412 20.344 0.7519 1.5294 1.0346 +26589TIP3 OH234389 2.747 0.662 21.501 -0.6072 -0.5540 0.1152 +26589TIP3 H134390 2.713 0.724 21.437 1.3036 0.9446 0.4592 +26589TIP3 H234391 2.743 0.577 21.456 -0.0714 0.3240 -1.6921 +26590TIP3 OH234392 4.274 9.291 19.275 0.1330 0.0286 0.2797 +26590TIP3 H134393 4.346 9.232 19.299 1.2009 1.9646 2.1864 +26590TIP3 H234394 4.312 9.351 19.212 -0.2999 0.0683 0.0537 +26591TIP3 OH234395 3.894 11.096 0.647 0.1591 0.1269 -0.5665 +26591TIP3 H134396 3.880 11.190 0.634 0.3048 0.1922 -0.2486 +26591TIP3 H234397 3.892 11.059 0.559 -0.3699 0.3646 -0.6632 +26592TIP3 OH234398 3.242 9.750 20.610 -0.7327 0.1635 -0.7312 +26592TIP3 H134399 3.209 9.717 20.526 -4.2608 -0.4881 0.7202 +26592TIP3 H234400 3.220 9.681 20.673 -0.8918 1.8552 1.1671 +26593TIP3 OH234401 0.061 11.155 1.085 -0.0465 0.1357 -0.1481 +26593TIP3 H134402 0.006 11.197 1.150 -0.7381 -1.6341 0.4912 +26593TIP3 H234403 0.021 11.178 1.001 -1.6668 -0.9097 0.2906 +26594TIP3 OH234404 8.237 5.199 2.926 -0.2290 -0.6227 -0.8338 +26594TIP3 H134405 8.277 5.286 2.923 0.7351 -1.0455 -0.5224 +26594TIP3 H234406 8.166 5.203 2.862 -1.8242 1.1713 0.8906 +26595TIP3 OH234407 8.755 3.193 3.371 0.1120 -0.0284 -0.2939 +26595TIP3 H134408 8.762 3.215 3.278 1.3072 0.0074 -0.2032 +26595TIP3 H234409 8.826 3.131 3.387 -1.8066 -2.3006 -0.0347 +26596TIP3 OH234410 1.222 7.906 22.244 -0.5924 0.5239 -0.2747 +26596TIP3 H134411 1.244 7.820 22.282 0.1290 0.9049 0.1934 +26596TIP3 H234412 1.307 7.950 22.234 -0.9955 1.3564 -0.0986 +26597TIP3 OH234413 8.059 3.700 2.092 -0.2120 -0.2688 0.2585 +26597TIP3 H134414 7.979 3.647 2.093 -2.1579 2.4257 -1.1244 +26597TIP3 H234415 8.065 3.735 2.181 -0.5903 -0.4894 0.3750 +26598TIP3 OH234416 5.742 8.720 0.861 -0.3998 0.9225 0.0121 +26598TIP3 H134417 5.741 8.665 0.940 -1.0084 -1.3533 -1.4751 +26598TIP3 H234418 5.835 8.742 0.848 -0.1900 0.5818 0.8662 +26599TIP3 OH234419 11.096 1.490 19.726 0.5499 0.4543 -0.2059 +26599TIP3 H134420 11.119 1.578 19.756 0.1571 0.1352 1.1295 +26599TIP3 H234421 11.001 1.493 19.715 0.3656 -0.1112 1.0350 +26600TIP3 OH234422 11.133 4.480 20.828 -0.1698 -0.0885 -0.3419 +26600TIP3 H134423 11.138 4.433 20.745 -0.5328 -1.3998 0.3570 +26600TIP3 H234424 11.088 4.420 20.887 -0.8329 1.2289 0.5337 +26601TIP3 OH234425 7.640 8.490 21.106 0.1051 -0.6411 -0.2388 +26601TIP3 H134426 7.644 8.448 21.191 -0.6054 -1.6286 -0.6768 +26601TIP3 H234427 7.568 8.446 21.060 -0.0788 0.4408 -1.0434 +26602TIP3 OH234428 3.350 11.147 1.417 -0.3350 -0.1793 0.2818 +26602TIP3 H134429 3.374 11.099 1.338 0.8960 -0.1293 0.6010 +26602TIP3 H234430 3.371 11.088 1.489 -0.6814 0.0821 0.6063 +26603TIP3 OH234431 10.769 8.768 1.941 0.6615 0.6093 0.1668 +26603TIP3 H134432 10.770 8.861 1.919 -0.2835 0.7257 0.5416 +26603TIP3 H234433 10.690 8.757 1.994 0.1215 -0.6150 -0.8210 +26604TIP3 OH234434 3.676 6.842 1.835 -0.0077 0.0753 -0.1151 +26604TIP3 H134435 3.762 6.884 1.843 0.1916 -0.3376 -0.0352 +26604TIP3 H234436 3.661 6.835 1.741 0.6303 -1.0005 -0.1524 +26605TIP3 OH234437 5.696 8.285 3.194 0.1266 -0.5472 -0.1538 +26605TIP3 H134438 5.633 8.259 3.261 0.9734 -0.8263 0.5552 +26605TIP3 H234439 5.748 8.207 3.178 0.5156 -0.2305 -0.4697 +26606TIP3 OH234440 7.572 7.626 21.367 0.1137 0.2283 -0.1217 +26606TIP3 H134441 7.505 7.620 21.299 0.7562 -0.9566 -0.6845 +26606TIP3 H234442 7.581 7.537 21.399 1.8244 0.2370 -0.4678 +26607TIP3 OH234443 6.437 6.337 21.764 0.0053 -0.1470 0.1842 +26607TIP3 H134444 6.439 6.424 21.804 -2.0050 -0.3064 0.7496 +26607TIP3 H234445 6.529 6.309 21.763 0.8093 2.2457 -0.7066 +26608TIP3 OH234446 9.804 3.726 1.829 -0.6622 -0.3222 0.2423 +26608TIP3 H134447 9.721 3.750 1.871 -1.1268 -2.3436 0.6162 +26608TIP3 H234448 9.787 3.735 1.736 -0.3814 1.9063 0.3477 +26609TIP3 OH234449 7.232 3.306 3.397 0.0508 0.6357 0.2280 +26609TIP3 H134450 7.303 3.256 3.438 0.3370 -0.1157 -1.1204 +26609TIP3 H234451 7.204 3.368 3.465 3.1424 2.1512 0.3029 +26610TIP3 OH234452 4.865 -0.021 1.643 0.1641 0.1930 0.2384 +26610TIP3 H134453 4.809 0.027 1.581 0.4846 -0.2692 -0.4143 +26610TIP3 H234454 4.915 0.047 1.688 -0.0376 0.5288 -0.0444 +26611TIP3 OH234455 0.661 0.278 2.075 0.7866 0.0207 -0.1062 +26611TIP3 H134456 0.756 0.262 2.081 0.8397 -1.1941 -2.8134 +26611TIP3 H234457 0.625 0.194 2.045 -0.8258 1.1636 -1.5001 +26612TIP3 OH234458 11.247 5.584 19.141 -0.1854 0.0270 0.0899 +26612TIP3 H134459 11.183 5.585 19.213 -2.0995 1.1797 -1.5108 +26612TIP3 H234460 11.202 5.537 19.070 1.9930 -1.8667 -0.1399 +26613TIP3 OH234461 6.306 2.907 1.898 0.6399 0.3111 0.0850 +26613TIP3 H134462 6.241 2.854 1.943 -0.1806 0.8506 -0.4567 +26613TIP3 H234463 6.307 2.874 1.809 1.0726 0.3408 0.0754 +26614TIP3 OH234464 1.757 0.108 1.717 -0.0127 0.0270 0.7512 +26614TIP3 H134465 1.707 0.186 1.696 1.3216 1.0664 1.2355 +26614TIP3 H234466 1.841 0.120 1.673 0.2908 -1.0490 0.9900 +26615TIP3 OH234467 0.780 10.297 19.140 -0.4094 0.0350 0.6103 +26615TIP3 H134468 0.765 10.226 19.077 -0.2477 0.5975 -0.0694 +26615TIP3 H234469 0.738 10.266 19.221 -0.7436 -0.6301 0.1913 +26616TIP3 OH234470 11.250 0.461 22.315 0.6552 -0.0106 0.3862 +26616TIP3 H134471 11.188 0.528 22.343 0.7576 1.2887 -2.1967 +26616TIP3 H234472 11.329 0.480 22.365 0.3591 1.1885 0.4417 +26617TIP3 OH234473 8.145 9.361 3.061 -0.4440 0.3880 0.0633 +26617TIP3 H134474 8.120 9.431 3.121 0.6112 0.0042 0.9859 +26617TIP3 H234475 8.103 9.384 2.978 -0.2353 2.0316 0.3862 +26618TIP3 OH234476 5.855 11.312 0.537 -0.0806 -0.3269 -0.3923 +26618TIP3 H134477 5.774 11.294 0.490 0.6927 0.4622 -2.1260 +26618TIP3 H234478 5.863 11.241 0.601 -1.7252 -0.8355 -0.7125 +26619TIP3 OH234479 3.011 9.065 0.441 -0.0220 -0.1312 0.5378 +26619TIP3 H134480 3.015 8.970 0.449 -2.2682 -0.3350 -0.2360 +26619TIP3 H234481 2.926 9.083 0.403 0.9304 2.1241 -0.7491 +26620TIP3 OH234482 0.351 3.774 22.379 -0.0183 -0.2814 -0.3654 +26620TIP3 H134483 0.348 3.690 22.426 0.1923 0.6682 1.4185 +26620TIP3 H234484 0.263 3.783 22.341 0.1597 -1.6008 -1.1806 +26621TIP3 OH234485 5.001 10.601 22.125 -0.5522 -0.4737 0.3893 +26621TIP3 H134486 4.968 10.536 22.063 -1.3637 -0.5200 0.8503 +26621TIP3 H234487 4.942 10.594 22.201 1.1831 -1.3331 1.7392 +26622TIP3 OH234488 7.172 7.880 19.598 0.2443 -0.0268 -0.1464 +26622TIP3 H134489 7.087 7.843 19.623 1.1664 -0.4229 2.8870 +26622TIP3 H234490 7.163 7.974 19.612 -0.1234 0.1543 -1.4345 +26623TIP3 OH234491 8.298 2.859 18.421 -0.3075 -0.0502 -0.0930 +26623TIP3 H134492 8.364 2.863 18.352 -1.6430 0.1570 -1.4218 +26623TIP3 H234493 8.245 2.939 18.408 -0.4360 0.1218 1.3453 +26624TIP3 OH234494 5.408 4.713 4.362 -0.5840 -0.2848 0.0173 +26624TIP3 H134495 5.324 4.683 4.395 -0.3661 -1.1822 -0.2170 +26624TIP3 H234496 5.471 4.647 4.394 -0.2420 -0.6592 -1.3736 +26625TIP3 OH234497 1.832 5.720 3.775 -0.0971 -0.1185 -0.1679 +26625TIP3 H134498 1.777 5.776 3.720 0.9292 0.9260 -0.1717 +26625TIP3 H234499 1.773 5.652 3.807 -1.4376 1.0918 0.0116 +26626TIP3 OH234500 10.247 3.046 1.646 -0.0758 -0.2974 0.2805 +26626TIP3 H134501 10.326 3.048 1.591 0.0889 1.1560 0.5316 +26626TIP3 H234502 10.273 3.088 1.727 -0.3092 -2.4797 1.5598 +26627TIP3 OH234503 4.767 5.572 1.551 0.3063 -0.0400 -0.5078 +26627TIP3 H134504 4.780 5.584 1.645 -1.0227 1.3008 -0.4616 +26627TIP3 H234505 4.688 5.518 1.545 0.2410 0.0934 -0.8571 +26628TIP3 OH234506 3.731 2.734 21.827 0.2682 -0.5422 -0.3006 +26628TIP3 H134507 3.672 2.716 21.753 -0.6463 2.5094 -0.4527 +26628TIP3 H234508 3.695 2.681 21.899 -2.2199 0.5308 -0.6327 +26629TIP3 OH234509 11.069 8.433 20.428 -0.5230 0.8624 0.1235 +26629TIP3 H134510 11.106 8.517 20.454 -0.5047 0.0431 3.0793 +26629TIP3 H234511 11.146 8.379 20.406 -0.4098 1.0108 0.1582 +26630TIP3 OH234512 5.201 11.533 1.406 0.5009 -0.0965 0.3918 +26630TIP3 H134513 5.262 11.592 1.362 -0.2188 -0.2208 -0.8220 +26630TIP3 H234514 5.114 11.559 1.375 -0.0165 -0.4535 1.4494 +26631TIP3 OH234515 4.388 0.696 19.095 -0.2812 0.2928 -0.6653 +26631TIP3 H134516 4.308 0.743 19.119 0.0970 1.8941 -2.3313 +26631TIP3 H234517 4.458 0.744 19.140 0.0500 1.0313 -1.9170 +26632TIP3 OH234518 3.534 4.597 20.144 0.1890 0.8812 0.3533 +26632TIP3 H134519 3.519 4.559 20.058 -0.7244 0.9636 0.4619 +26632TIP3 H234520 3.626 4.622 20.144 0.7722 -1.0681 0.1736 +26633TIP3 OH234521 9.669 11.171 0.126 -0.7060 0.2751 -0.0005 +26633TIP3 H134522 9.683 11.237 0.194 0.4513 -1.8179 1.9349 +26633TIP3 H234523 9.588 11.127 0.153 -1.2211 0.5762 -1.0176 +26634TIP3 OH234524 3.863 2.247 21.978 0.3622 0.1347 -0.2645 +26634TIP3 H134525 3.860 2.217 22.068 -1.0000 2.2995 0.4783 +26634TIP3 H234526 3.784 2.211 21.938 -0.2906 1.1389 0.1010 +26635TIP3 OH234527 2.524 0.235 21.389 0.3242 0.1807 -0.1736 +26635TIP3 H134528 2.506 0.201 21.301 0.3655 -1.8341 0.5551 +26635TIP3 H234529 2.543 0.157 21.441 0.1437 1.3264 1.6705 +26636TIP3 OH234530 2.921 6.958 2.005 0.2454 0.5388 -0.1488 +26636TIP3 H134531 2.870 6.889 2.047 -0.6013 0.5277 -1.1533 +26636TIP3 H234532 2.859 7.030 1.993 0.7181 0.8941 -0.4971 +26637TIP3 OH234533 11.347 0.186 2.943 0.4754 -0.1309 0.5042 +26637TIP3 H134534 11.384 0.186 2.854 -0.1732 1.4134 0.2002 +26637TIP3 H234535 11.346 0.094 2.968 1.7283 -0.4992 -0.6392 +26638TIP3 OH234536 10.974 6.643 19.848 -0.2072 0.1076 0.2131 +26638TIP3 H134537 11.060 6.656 19.887 0.4508 -0.5526 -0.9744 +26638TIP3 H234538 10.986 6.572 19.785 -1.4927 0.3669 -0.3666 +26639TIP3 OH234539 6.472 5.776 21.818 -0.1017 0.0717 0.0976 +26639TIP3 H134540 6.490 5.746 21.907 -0.7290 -0.6236 0.0025 +26639TIP3 H234541 6.511 5.708 21.762 0.0127 0.3396 -0.1478 +26640TIP3 OH234542 0.965 1.287 18.815 -0.1360 -0.1421 -0.0358 +26640TIP3 H134543 0.891 1.229 18.833 0.9472 -1.1139 1.4459 +26640TIP3 H234544 0.936 1.339 18.739 -2.9587 0.6288 1.4114 +26641TIP3 OH234545 11.070 6.497 1.915 0.2150 0.2573 -0.7143 +26641TIP3 H134546 11.099 6.406 1.921 0.7548 0.4003 -1.0894 +26641TIP3 H234547 10.975 6.491 1.906 0.2592 -0.2729 -0.8596 +26642TIP3 OH234548 10.858 3.250 1.743 -0.3387 -0.2306 -0.1609 +26642TIP3 H134549 10.924 3.267 1.810 -2.3601 3.6135 1.0951 +26642TIP3 H234550 10.904 3.267 1.660 0.6784 0.7147 0.5676 +26643TIP3 OH234551 4.453 2.248 0.427 0.5733 0.5119 0.1084 +26643TIP3 H134552 4.430 2.335 0.396 -1.8854 -0.4015 -0.9188 +26643TIP3 H234553 4.419 2.245 0.516 -1.6667 -0.1429 -0.7029 +26644TIP3 OH234554 2.429 6.141 19.608 0.1940 0.0176 0.0682 +26644TIP3 H134555 2.516 6.165 19.577 0.8827 -1.6480 0.5499 +26644TIP3 H234556 2.441 6.053 19.644 -1.5176 0.0964 0.9174 +26645TIP3 OH234557 5.782 0.843 1.852 0.2989 -0.4789 -0.2715 +26645TIP3 H134558 5.697 0.813 1.819 0.5671 -0.6650 -0.8163 +26645TIP3 H234559 5.833 0.763 1.862 0.2812 -0.4056 0.4488 +26646TIP3 OH234560 4.548 10.654 0.513 0.5342 -0.4629 0.3420 +26646TIP3 H134561 4.545 10.722 0.446 0.0957 -0.4555 0.3672 +26646TIP3 H234562 4.477 10.675 0.573 0.2162 -1.0986 0.1958 +26647TIP3 OH234563 7.106 1.958 0.470 -0.6357 0.0307 -0.2198 +26647TIP3 H134564 7.038 2.021 0.497 -1.8582 -1.2249 -0.2793 +26647TIP3 H234565 7.159 1.945 0.549 0.6060 2.2312 -0.5788 +26648TIP3 OH234566 5.049 2.722 0.988 0.2315 0.4635 0.2217 +26648TIP3 H134567 5.069 2.722 1.081 -0.8460 0.0075 0.4765 +26648TIP3 H234568 5.050 2.630 0.963 2.3290 0.6661 -0.6738 +26649TIP3 OH234569 7.922 8.871 20.092 -0.4958 0.1209 0.5500 +26649TIP3 H134570 8.002 8.830 20.061 -0.5492 0.5917 -0.2638 +26649TIP3 H234571 7.925 8.864 20.187 0.4273 -0.0141 0.5126 +26650TIP3 OH234572 8.114 0.600 3.051 0.0605 -0.0927 0.0204 +26650TIP3 H134573 8.090 0.600 2.958 1.1161 -2.8353 -0.3464 +26650TIP3 H234574 8.032 0.619 3.096 -0.5339 1.0417 -1.4481 +26651TIP3 OH234575 2.605 3.233 21.808 0.3229 0.4768 -0.2206 +26651TIP3 H134576 2.655 3.245 21.727 1.7988 2.4597 0.8923 +26651TIP3 H234577 2.587 3.322 21.838 0.7636 -0.1759 2.1723 +26652TIP3 OH234578 1.114 1.177 0.312 -0.0748 0.1376 -0.2208 +26652TIP3 H134579 1.107 1.111 0.243 2.7686 -0.4271 -0.0700 +26652TIP3 H234580 1.158 1.251 0.271 1.3005 -0.0546 0.8254 +26653TIP3 OH234581 6.275 8.493 0.383 -0.0638 0.5561 0.2104 +26653TIP3 H134582 6.307 8.552 0.315 0.9009 -1.2809 -1.0043 +26653TIP3 H234583 6.179 8.499 0.376 0.0200 1.0431 -0.7340 +26654TIP3 OH234584 4.264 0.105 1.429 0.0221 -0.1051 -0.1336 +26654TIP3 H134585 4.354 0.110 1.397 0.2788 -1.6612 0.3051 +26654TIP3 H234586 4.271 0.064 1.515 -1.0850 0.0508 0.0445 +26655TIP3 OH234587 9.720 11.573 21.702 -0.4757 0.0303 -0.0577 +26655TIP3 H134588 9.761 11.642 21.753 -2.3357 0.5026 0.9044 +26655TIP3 H234589 9.758 11.492 21.736 1.7217 0.5266 -1.1949 +26656TIP3 OH234590 4.333 1.942 1.436 -0.1453 0.4806 -0.6403 +26656TIP3 H134591 4.310 2.035 1.446 0.3774 0.6239 -0.6826 +26656TIP3 H234592 4.429 1.941 1.444 -0.0775 0.0534 -1.4152 +26657TIP3 OH234593 7.499 8.717 22.149 -0.3271 0.5983 -0.3581 +26657TIP3 H134594 7.567 8.771 22.109 0.3556 0.8126 1.0446 +26657TIP3 H234595 7.541 8.679 22.226 -1.7101 0.4665 0.3535 +26658TIP3 OH234596 8.357 7.711 2.165 -0.8276 -0.2712 -0.5213 +26658TIP3 H134597 8.366 7.776 2.094 1.7014 0.7177 0.5663 +26658TIP3 H234598 8.263 7.704 2.179 -1.3138 1.0735 -2.5618 +26659TIP3 OH234599 6.494 4.625 1.354 -0.6091 -0.5744 -0.0284 +26659TIP3 H134600 6.508 4.684 1.427 -0.8460 -0.4330 -0.0936 +26659TIP3 H234601 6.510 4.538 1.389 -0.4234 -0.4841 0.1114 +26660TIP3 OH234602 3.296 5.869 22.324 -0.0246 0.1558 -0.0891 +26660TIP3 H134603 3.353 5.907 22.257 0.2451 -0.6027 -0.3099 +26660TIP3 H234604 3.213 5.916 22.315 0.1577 0.3804 -0.6498 +26661TIP3 OH234605 7.934 5.999 1.954 0.3646 0.4346 0.7552 +26661TIP3 H134606 7.887 6.070 1.911 1.3302 0.4161 -0.3490 +26661TIP3 H234607 7.883 5.921 1.934 -0.1186 0.6514 1.0994 +26662TIP3 OH234608 8.168 4.550 20.277 -0.1682 0.4925 0.6212 +26662TIP3 H134609 8.201 4.549 20.187 0.4048 -0.3971 0.8404 +26662TIP3 H234610 8.131 4.638 20.287 0.1481 0.7490 -0.3431 +26663TIP3 OH234611 6.034 5.545 20.022 0.3613 0.0379 0.4497 +26663TIP3 H134612 6.019 5.625 19.973 1.4466 0.9432 1.5207 +26663TIP3 H234613 6.035 5.475 19.957 -3.5624 0.4065 -0.2496 +26664TIP3 OH234614 2.073 10.744 21.094 -0.6144 -0.3785 -0.2121 +26664TIP3 H134615 2.113 10.665 21.057 -2.4634 -1.4229 -0.1088 +26664TIP3 H234616 1.982 10.719 21.110 -1.1954 1.7271 0.0312 +26665TIP3 OH234617 3.463 1.168 0.064 -0.5299 0.3560 -0.4391 +26665TIP3 H134618 3.505 1.083 0.075 -1.6902 -0.3023 -0.9479 +26665TIP3 H234619 3.530 1.224 0.025 0.4651 -0.1074 0.5627 +26666TIP3 OH234620 3.698 4.857 20.614 -0.1025 -0.0297 -0.3834 +26666TIP3 H134621 3.711 4.951 20.625 0.6997 -0.1257 -0.4849 +26666TIP3 H234622 3.656 4.849 20.529 -2.1040 0.3725 0.5062 +26667TIP3 OH234623 0.349 1.177 20.698 -0.1210 -0.3262 0.0579 +26667TIP3 H134624 0.327 1.241 20.765 -0.9780 -0.1366 -0.3895 +26667TIP3 H234625 0.400 1.110 20.744 -1.5133 -0.7006 1.1177 +26668TIP3 OH234626 2.660 6.159 21.113 -0.6011 -0.1121 -0.8554 +26668TIP3 H134627 2.692 6.071 21.131 -1.6332 -0.2001 0.7402 +26668TIP3 H234628 2.575 6.146 21.070 -0.4332 0.1120 -1.2641 +26669TIP3 OH234629 3.739 3.361 19.467 -0.0626 0.3811 -0.1491 +26669TIP3 H134630 3.780 3.380 19.383 1.0802 2.5522 0.8189 +26669TIP3 H234631 3.674 3.293 19.447 0.5139 0.4618 -2.6563 +26670TIP3 OH234632 9.192 1.858 19.797 -0.3143 -0.2917 -0.3743 +26670TIP3 H134633 9.193 1.764 19.780 -0.2959 -0.7342 1.8116 +26670TIP3 H234634 9.100 1.881 19.806 -0.2623 -0.4298 0.6162 +26671TIP3 OH234635 0.131 2.983 2.917 -0.4887 -0.1259 -0.4938 +26671TIP3 H134636 0.054 2.959 2.866 -1.3420 1.7649 -0.1554 +26671TIP3 H234637 0.098 3.038 2.988 0.9471 -0.8634 0.8228 +26672TIP3 OH234638 3.202 7.125 20.106 0.1230 -0.1362 0.2688 +26672TIP3 H134639 3.280 7.179 20.117 -0.3344 0.5742 0.1061 +26672TIP3 H234640 3.223 7.043 20.149 1.1362 -0.1238 -0.1770 +26673TIP3 OH234641 2.642 10.167 19.017 -0.0978 -0.2563 -0.1818 +26673TIP3 H134642 2.654 10.219 18.937 0.4051 1.1044 0.7293 +26673TIP3 H234643 2.698 10.210 19.082 2.7585 -3.6922 -0.0587 +26674TIP3 OH234644 2.037 9.858 20.728 -0.8033 0.4725 -0.5622 +26674TIP3 H134645 1.987 9.933 20.761 -1.4787 0.2042 -0.9573 +26674TIP3 H234646 2.069 9.886 20.642 0.9622 1.1732 0.2754 +26675TIP3 OH234647 10.952 8.719 0.246 0.2598 -0.0638 0.5833 +26675TIP3 H134648 11.032 8.765 0.223 -0.4676 0.9644 0.0225 +26675TIP3 H234649 10.894 8.786 0.282 -0.7257 -0.5618 0.0019 +26676TIP3 OH234650 0.886 1.061 3.200 -0.1102 0.2690 -0.2320 +26676TIP3 H134651 0.848 0.982 3.239 -2.4615 0.8616 -1.1235 +26676TIP3 H234652 0.963 1.029 3.153 -0.4363 -1.3464 0.2467 +26677TIP3 OH234653 8.411 2.481 1.366 -0.3680 0.2798 0.1116 +26677TIP3 H134654 8.436 2.502 1.276 -1.2056 0.5057 -0.0758 +26677TIP3 H234655 8.479 2.522 1.419 0.1223 0.1655 -0.4109 +26678TIP3 OH234656 7.361 7.991 21.880 -0.0894 -0.0916 -0.4587 +26678TIP3 H134657 7.323 8.011 21.794 0.6158 0.5033 -0.6427 +26678TIP3 H234658 7.439 7.940 21.860 1.3472 1.9697 -0.3326 +26679TIP3 OH234659 7.874 4.196 1.012 -0.1471 -0.4459 -1.0217 +26679TIP3 H134660 7.806 4.145 0.967 -1.0054 0.8062 -1.1960 +26679TIP3 H234661 7.882 4.276 0.960 -0.0892 0.3738 0.2054 +26680TIP3 OH234662 1.705 0.172 19.637 0.0605 -0.4531 0.1082 +26680TIP3 H134663 1.744 0.248 19.595 -0.0694 -0.1016 0.6231 +26680TIP3 H234664 1.777 0.131 19.685 -0.2751 0.4640 1.4515 +26681TIP3 OH234665 10.726 3.267 1.035 -0.0387 0.2090 -0.1280 +26681TIP3 H134666 10.740 3.178 1.003 0.0002 1.1112 -2.8479 +26681TIP3 H234667 10.745 3.323 0.960 0.2992 2.5722 1.5931 +26682TIP3 OH234668 4.941 2.423 20.202 -0.2347 0.0610 0.5941 +26682TIP3 H134669 4.897 2.459 20.279 -0.5477 0.3024 0.3092 +26682TIP3 H234670 4.969 2.336 20.228 -1.4853 -0.3739 0.5777 +26683TIP3 OH234671 1.300 0.197 1.913 0.0154 0.1170 0.0266 +26683TIP3 H134672 1.350 0.145 1.850 0.1149 2.9740 -2.4624 +26683TIP3 H234673 1.364 0.223 1.979 0.6114 -0.4483 -0.3131 +26684TIP3 OH234674 7.108 7.785 19.314 0.0937 -0.4001 -0.7240 +26684TIP3 H134675 7.035 7.839 19.284 -0.0397 -1.1123 -1.7494 +26684TIP3 H234676 7.132 7.821 19.399 -1.2629 0.0271 -0.5052 +26685TIP3 OH234677 7.523 3.453 1.966 0.1701 0.2605 0.7094 +26685TIP3 H134678 7.456 3.385 1.957 -0.0505 0.4965 0.5767 +26685TIP3 H234679 7.588 3.431 1.899 0.3359 -0.0929 0.9822 +26686TIP3 OH234680 1.802 7.914 21.852 0.6047 -0.5420 -0.3177 +26686TIP3 H134681 1.845 7.858 21.787 1.0721 -0.7339 0.1563 +26686TIP3 H234682 1.772 7.853 21.919 -1.0468 -0.5049 -0.9770 +26687TIP3 OH234683 3.635 2.989 21.603 0.0080 -0.0710 0.5612 +26687TIP3 H134684 3.623 2.896 21.582 2.0712 0.1250 -2.0763 +26687TIP3 H234685 3.579 3.035 21.539 1.7386 0.4886 -0.6185 +26688TIP3 OH234686 1.795 8.641 3.009 -0.5064 -0.5529 -0.2003 +26688TIP3 H134687 1.864 8.577 3.029 -0.3498 -0.4774 -0.4945 +26688TIP3 H234688 1.840 8.711 2.962 -0.6545 -0.1616 0.2306 +26689TIP3 OH234689 7.641 2.717 2.412 -0.0736 -0.0725 -0.1571 +26689TIP3 H134690 7.697 2.647 2.446 -0.3705 -0.6029 -0.7184 +26689TIP3 H234691 7.701 2.788 2.391 0.3430 -0.4753 -0.3503 +26690TIP3 OH234692 9.247 5.915 2.069 0.5145 -0.0536 0.0631 +26690TIP3 H134693 9.236 5.955 2.156 0.8778 -0.2957 0.2245 +26690TIP3 H234694 9.158 5.907 2.035 0.4762 1.8484 -0.4128 +26691TIP3 OH234695 4.628 3.263 2.470 0.2845 0.1008 0.2084 +26691TIP3 H134696 4.621 3.288 2.562 0.3701 -0.3748 0.3502 +26691TIP3 H234697 4.539 3.271 2.436 0.2406 0.2229 0.3498 +26692TIP3 OH234698 7.337 6.027 18.444 -0.2071 0.6622 0.0687 +26692TIP3 H134699 7.297 6.029 18.531 -0.2603 -0.4640 0.0933 +26692TIP3 H234700 7.422 6.069 18.455 -0.2362 0.5787 0.6597 +26693TIP3 OH234701 9.107 7.791 3.399 0.1652 -0.2069 -0.4841 +26693TIP3 H134702 9.039 7.732 3.366 0.8700 -2.1650 1.3515 +26693TIP3 H234703 9.059 7.864 3.439 -0.8755 -1.4315 0.5619 +26694TIP3 OH234704 4.398 3.046 0.933 0.4099 0.2520 0.0969 +26694TIP3 H134705 4.377 3.000 0.852 -2.8375 1.8583 -0.1486 +26694TIP3 H234706 4.419 3.135 0.905 -0.0293 0.6354 0.9599 +26695TIP3 OH234707 9.629 6.305 19.013 0.1181 0.0753 0.5513 +26695TIP3 H134708 9.684 6.370 18.969 -0.8413 0.8983 0.5348 +26695TIP3 H234709 9.587 6.257 18.943 0.6815 -0.4464 0.5653 +26696TIP3 OH234710 9.591 1.442 3.580 -0.0522 0.0993 0.1522 +26696TIP3 H134711 9.615 1.534 3.593 2.4801 -0.6983 1.8361 +26696TIP3 H234712 9.570 1.410 3.668 -1.5187 -0.8246 -0.5016 +26697TIP3 OH234713 5.804 9.671 20.522 -0.1571 -0.0658 -0.0518 +26697TIP3 H134714 5.822 9.579 20.502 -0.9158 -0.0670 -0.7720 +26697TIP3 H234715 5.889 9.707 20.547 -0.0318 -1.2305 1.3629 +26698TIP3 OH234716 11.324 9.629 22.276 0.4142 0.7993 0.0047 +26698TIP3 H134717 11.360 9.604 22.361 0.8239 -0.2972 -0.4659 +26698TIP3 H234718 11.353 9.559 22.217 1.0406 2.0770 -1.2610 +26699TIP3 OH234719 11.406 4.676 21.360 -1.1424 -0.4330 -0.7051 +26699TIP3 H134720 11.482 4.654 21.307 -0.4875 -1.0643 0.4631 +26699TIP3 H234721 11.353 4.596 21.360 -2.2763 0.2696 -2.2298 +26700TIP3 OH234722 9.471 7.711 18.516 -0.1464 -1.2033 -0.5217 +26700TIP3 H134723 9.432 7.717 18.604 -0.4236 -1.6327 -0.6128 +26700TIP3 H234724 9.432 7.633 18.478 0.9232 -1.7356 -0.5597 +26701TIP3 OH234725 8.141 1.697 3.402 0.1928 0.0422 0.1341 +26701TIP3 H134726 8.064 1.678 3.456 -0.3974 0.0991 -0.6703 +26701TIP3 H234727 8.201 1.740 3.462 -0.4906 0.1931 0.7326 +26702TIP3 OH234728 9.481 3.246 3.429 0.4800 -0.0964 0.4712 +26702TIP3 H134729 9.397 3.219 3.391 1.9095 -1.4072 -2.1242 +26702TIP3 H234730 9.517 3.165 3.466 2.4033 -0.7338 -2.4176 +26703TIP3 OH234731 0.455 0.032 2.613 0.1369 0.1225 -0.2180 +26703TIP3 H134732 0.429 0.105 2.670 -1.2423 0.0523 -0.7105 +26703TIP3 H234733 0.417 -0.045 2.655 -0.3508 -0.0080 -0.8939 +26704TIP3 OH234734 6.668 5.084 3.082 0.1748 0.3396 0.2075 +26704TIP3 H134735 6.739 5.097 3.018 1.0279 -2.0338 0.5650 +26704TIP3 H234736 6.669 4.990 3.099 -2.1232 0.4703 1.3662 +26705TIP3 OH234737 9.110 10.635 21.945 -0.0236 0.3750 0.0641 +26705TIP3 H134738 9.030 10.660 21.991 0.3045 0.6052 0.5043 +26705TIP3 H234739 9.181 10.678 21.993 0.1613 2.5512 -1.9995 +26706TIP3 OH234740 3.129 8.587 2.312 -0.0491 0.4458 0.4517 +26706TIP3 H134741 3.185 8.647 2.362 -0.9745 -0.5071 2.7566 +26706TIP3 H234742 3.042 8.597 2.352 -1.1889 0.6433 -1.9206 +26707TIP3 OH234743 9.241 10.295 20.612 -0.1247 -0.5915 -0.6845 +26707TIP3 H134744 9.174 10.248 20.661 -1.3590 2.1125 0.4426 +26707TIP3 H234745 9.218 10.281 20.520 -0.5672 -1.9188 -0.3945 +26708TIP3 OH234746 8.119 11.049 22.363 -0.1572 0.4271 -0.6015 +26708TIP3 H134747 8.067 11.098 22.298 -1.4053 -2.3591 -1.8737 +26708TIP3 H234748 8.071 10.967 22.374 3.0586 -1.5664 -0.4538 +26709TIP3 OH234749 1.442 7.818 1.228 0.1479 0.1641 0.1495 +26709TIP3 H134750 1.388 7.760 1.173 1.8149 -1.8580 0.5014 +26709TIP3 H234751 1.531 7.785 1.217 0.6347 -0.0870 3.6981 +26710TIP3 OH234752 10.402 8.143 1.642 0.4101 -0.2012 0.4091 +26710TIP3 H134753 10.464 8.089 1.693 -0.7776 -0.7901 1.2843 +26710TIP3 H234754 10.429 8.233 1.660 1.8215 -0.4547 -0.2862 +26711TIP3 OH234755 6.761 5.425 0.333 -0.1517 0.2512 0.1163 +26711TIP3 H134756 6.669 5.402 0.321 -0.1411 0.0646 0.3947 +26711TIP3 H234757 6.766 5.455 0.423 0.2844 -0.8083 0.4562 +26712TIP3 OH234758 2.929 2.043 22.278 -0.0323 -0.0251 0.2068 +26712TIP3 H134759 2.947 1.959 22.234 1.6891 0.8776 -0.9138 +26712TIP3 H234760 3.005 2.059 22.332 -0.3976 0.7709 0.4993 +26713TIP3 OH234761 9.069 8.588 20.170 -0.3993 -0.3098 -0.2377 +26713TIP3 H134762 9.067 8.684 20.171 -0.3634 -0.3037 -0.6341 +26713TIP3 H234763 9.019 8.563 20.247 -1.3371 0.0167 -0.7283 +26714TIP3 OH234764 2.376 4.368 1.948 0.3255 0.2393 -0.3058 +26714TIP3 H134765 2.345 4.311 1.878 1.6129 0.9314 -1.4700 +26714TIP3 H234766 2.296 4.408 1.982 -0.3229 -0.1027 -1.3648 +26715TIP3 OH234767 2.589 1.069 21.807 -0.0211 -0.7817 -0.0147 +26715TIP3 H134768 2.618 0.987 21.847 -1.0391 -1.2738 -0.2645 +26715TIP3 H234769 2.640 1.076 21.726 -0.5727 -1.6353 -0.4452 +26716TIP3 OH234770 5.347 10.163 20.871 -0.5547 0.6742 0.0168 +26716TIP3 H134771 5.440 10.184 20.879 -0.7319 1.2247 0.7564 +26716TIP3 H234772 5.341 10.070 20.892 0.2594 -0.2778 -3.3775 +26717TIP3 OH234773 2.339 3.480 19.324 -0.1023 -0.2492 0.0461 +26717TIP3 H134774 2.328 3.565 19.368 -0.1551 -0.0334 -0.3771 +26717TIP3 H234775 2.345 3.417 19.395 0.6942 0.1959 0.3880 +26718TIP3 OH234776 2.625 5.496 21.875 -0.4192 -0.3530 0.6771 +26718TIP3 H134777 2.551 5.531 21.826 1.2268 -0.6722 -2.3135 +26718TIP3 H234778 2.588 5.467 21.958 -3.5112 -0.0869 -0.4818 +26719TIP3 OH234779 1.414 11.433 1.961 0.0360 0.2813 -0.3809 +26719TIP3 H134780 1.420 11.473 1.874 2.8441 2.9489 0.8401 +26719TIP3 H234781 1.505 11.425 1.989 -0.7834 -0.9284 2.1579 +26720TIP3 OH234782 4.941 9.095 20.303 -0.1133 0.0085 -0.0523 +26720TIP3 H134783 4.923 9.176 20.255 -0.3326 1.0246 1.6819 +26720TIP3 H234784 4.856 9.069 20.338 0.2366 -0.0594 0.7695 +26721TIP3 OH234785 8.092 10.045 3.212 0.3184 -1.2252 0.0520 +26721TIP3 H134786 8.130 10.001 3.135 0.1904 -0.6461 -0.3494 +26721TIP3 H234787 8.134 10.003 3.287 1.6610 -0.7010 -0.3780 +26722TIP3 OH234788 7.070 10.834 20.496 0.0947 -0.1683 -0.2092 +26722TIP3 H134789 7.005 10.904 20.503 -0.9000 -0.7994 -2.1789 +26722TIP3 H234790 7.025 10.764 20.448 1.5956 -1.4802 0.1959 +26723TIP3 OH234791 0.951 10.700 0.775 0.2329 -0.0333 -0.7213 +26723TIP3 H134792 0.978 10.754 0.701 2.7323 0.5807 0.5502 +26723TIP3 H234793 1.019 10.713 0.841 -1.4192 -1.2781 1.3548 +26724TIP3 OH234794 7.088 7.888 3.848 0.0939 0.3051 -0.5205 +26724TIP3 H134795 7.169 7.840 3.829 -0.7066 -1.1505 -0.3243 +26724TIP3 H234796 7.117 7.979 3.860 1.8473 -0.3424 0.5118 +26725TIP3 OH234797 4.808 4.421 3.319 -0.0119 -0.1518 -0.3402 +26725TIP3 H134798 4.860 4.406 3.398 -0.6655 1.1113 0.3755 +26725TIP3 H234799 4.872 4.450 3.254 0.2884 0.8498 0.3635 +26726TIP3 OH234800 8.063 0.592 2.239 0.9494 -0.2667 0.2935 +26726TIP3 H134801 8.100 0.653 2.176 0.4815 -0.6584 -0.3681 +26726TIP3 H234802 8.061 0.508 2.194 -3.2376 0.1768 -0.7962 +26727TIP3 OH234803 5.317 6.082 2.927 -0.1819 0.0555 0.5241 +26727TIP3 H134804 5.263 6.043 2.859 1.0138 0.1102 -0.4997 +26727TIP3 H234805 5.344 6.167 2.892 0.5354 0.0382 1.0012 +26728TIP3 OH234806 1.558 8.199 1.177 -0.1806 -0.3548 0.2580 +26728TIP3 H134807 1.565 8.269 1.242 -0.0948 -0.5381 0.4481 +26728TIP3 H234808 1.644 8.197 1.136 -0.5396 0.4386 -0.5697 +26729TIP3 OH234809 6.233 6.220 22.368 0.6918 0.3367 -0.0406 +26729TIP3 H134810 6.218 6.217 22.274 2.0386 -0.9946 -0.2439 +26729TIP3 H234811 6.276 6.305 22.382 -0.5737 1.0644 -0.4258 +26730TIP3 OH234812 9.800 2.859 4.042 0.0738 0.6597 -0.0760 +26730TIP3 H134813 9.723 2.828 3.995 1.2613 0.2342 -1.8770 +26730TIP3 H234814 9.868 2.863 3.975 1.3267 2.1320 1.2138 +26731TIP3 OH234815 1.525 8.966 20.969 0.1264 0.1859 0.0013 +26731TIP3 H134816 1.487 8.879 20.982 -2.1517 1.2195 0.8874 +26731TIP3 H234817 1.598 8.969 21.031 -0.6376 -0.6192 0.9918 +26732TIP3 OH234818 7.715 0.190 19.639 0.6572 0.4328 -0.4206 +26732TIP3 H134819 7.729 0.218 19.729 -0.2864 0.5702 -0.2994 +26732TIP3 H234820 7.791 0.136 19.618 0.1395 -0.9179 1.0080 +26733TIP3 OH234821 6.336 1.658 0.384 -0.0870 0.0257 0.0871 +26733TIP3 H134822 6.279 1.583 0.399 0.8276 -0.5640 0.7338 +26733TIP3 H234823 6.300 1.701 0.306 -1.7715 0.0443 0.8287 +26734TIP3 OH234824 11.423 7.914 1.192 0.6356 -0.0145 0.0171 +26734TIP3 H134825 11.465 7.938 1.109 1.0016 -1.5110 -0.2605 +26734TIP3 H234826 11.330 7.923 1.174 0.7199 -0.0554 -0.4777 +26735TIP3 OH234827 3.153 6.874 1.875 -0.4439 -0.2135 0.6198 +26735TIP3 H134828 3.120 6.819 1.804 0.7558 -1.6639 1.1340 +26735TIP3 H234829 3.075 6.900 1.924 -1.2981 0.8228 -1.1908 +26736TIP3 OH234830 5.020 3.990 2.849 0.3520 0.2460 -0.5593 +26736TIP3 H134831 5.100 3.945 2.820 0.7821 -0.9636 2.1818 +26736TIP3 H234832 5.049 4.048 2.919 -1.1004 0.2007 0.1109 +26737TIP3 OH234833 2.967 10.393 19.052 -0.2456 0.2637 -0.0985 +26737TIP3 H134834 2.890 10.423 19.005 -0.1253 -1.7197 -1.6905 +26737TIP3 H234835 2.933 10.340 19.124 -0.3658 0.5098 0.0295 +26738TIP3 OH234836 6.792 10.746 0.783 0.1609 0.6903 0.0210 +26738TIP3 H134837 6.849 10.770 0.857 -0.8633 0.3861 0.9354 +26738TIP3 H234838 6.734 10.679 0.819 0.3457 -0.2576 -1.3762 +26739TIP3 OH234839 9.095 6.621 3.187 -0.6316 0.2484 -0.1086 +26739TIP3 H134840 9.105 6.527 3.168 -0.0896 0.4534 -0.9377 +26739TIP3 H234841 9.059 6.657 3.106 -0.4106 0.8279 0.0512 +26740TIP3 OH234842 1.875 9.664 2.411 -0.0423 -0.0031 -0.5266 +26740TIP3 H134843 1.944 9.623 2.463 0.3883 -1.2173 -1.9869 +26740TIP3 H234844 1.858 9.747 2.455 0.4496 -0.8730 1.3954 +26741TIP3 OH234845 4.131 10.313 0.851 -0.0945 0.1728 0.4577 +26741TIP3 H134846 4.170 10.321 0.764 0.3817 -0.5341 0.6007 +26741TIP3 H234847 4.091 10.399 0.867 -1.9611 -0.2865 -1.2921 +26742TIP3 OH234848 4.704 10.343 1.589 -0.2133 0.2730 -0.1507 +26742TIP3 H134849 4.720 10.252 1.566 -1.6931 0.2110 -1.0830 +26742TIP3 H234850 4.767 10.362 1.658 0.7957 -1.1470 -0.6427 +26743TIP3 OH234851 5.092 4.628 2.794 0.3353 -0.3601 -0.1750 +26743TIP3 H134852 5.076 4.534 2.785 3.3923 -0.9964 0.0621 +26743TIP3 H234853 5.100 4.659 2.704 0.2867 -0.5024 -0.2294 +26744TIP3 OH234854 2.710 6.730 19.270 -0.0509 0.4129 -0.3467 +26744TIP3 H134855 2.624 6.711 19.234 0.2177 0.2104 -0.8955 +26744TIP3 H234856 2.770 6.673 19.221 0.5601 1.4691 -0.8771 +26745TIP3 OH234857 9.987 5.571 2.872 0.0025 0.0220 -0.1886 +26745TIP3 H134858 10.074 5.582 2.833 0.7413 -2.8486 0.4175 +26745TIP3 H234859 9.948 5.499 2.822 -1.3500 0.1463 0.6412 +26746TIP3 OH234860 7.800 1.646 19.583 -0.0278 -0.3575 -0.1950 +26746TIP3 H134861 7.747 1.613 19.510 3.7092 -1.0944 -2.8673 +26746TIP3 H234862 7.846 1.569 19.616 0.8561 0.5272 0.7036 +26747TIP3 OH234863 6.556 2.972 0.103 -0.3031 0.1283 0.7577 +26747TIP3 H134864 6.641 3.013 0.120 -0.3439 1.3465 -1.4844 +26747TIP3 H234865 6.578 2.886 0.067 -0.1215 -0.4469 2.1780 +26748TIP3 OH234866 10.594 3.902 20.922 0.2504 0.7426 -0.1406 +26748TIP3 H134867 10.563 3.815 20.948 0.8236 1.0169 1.5870 +26748TIP3 H234868 10.597 3.898 20.827 -0.9900 -0.6909 -0.1671 +26749TIP3 OH234869 6.683 5.488 1.665 -0.1191 0.1967 -0.4902 +26749TIP3 H134870 6.680 5.480 1.760 1.1429 0.5386 -0.3973 +26749TIP3 H234871 6.595 5.464 1.636 -0.3491 -0.5096 0.7109 +26750TIP3 OH234872 10.730 4.804 2.540 0.3966 0.2543 0.2559 +26750TIP3 H134873 10.722 4.870 2.471 -0.9317 -0.1792 -0.0347 +26750TIP3 H234874 10.710 4.851 2.620 -1.4714 0.0524 -0.0472 +26751TIP3 OH234875 2.755 3.723 3.653 0.4891 0.1489 -0.7627 +26751TIP3 H134876 2.788 3.811 3.668 -0.7868 0.4141 0.7560 +26751TIP3 H234877 2.773 3.676 3.734 -0.8545 -0.3098 -0.6912 +26752TIP3 OH234878 10.639 1.122 0.100 0.3772 -0.0025 -0.0912 +26752TIP3 H134879 10.723 1.148 0.138 -0.3119 0.6815 1.0314 +26752TIP3 H234880 10.633 1.028 0.117 0.9647 -0.0716 -0.2637 +26753TIP3 OH234881 10.728 7.743 19.610 0.0135 -0.3725 -0.0158 +26753TIP3 H134882 10.773 7.799 19.547 0.9060 -0.2168 0.7329 +26753TIP3 H234883 10.694 7.670 19.558 -0.4857 0.4562 -0.8804 +26754TIP3 OH234884 7.488 9.277 0.277 -0.2225 0.0926 0.1703 +26754TIP3 H134885 7.555 9.274 0.209 -0.0001 1.1692 0.3138 +26754TIP3 H234886 7.414 9.321 0.235 -0.1594 0.5719 0.5504 +26755TIP3 OH234887 2.518 9.567 2.436 0.1909 -0.3691 0.3431 +26755TIP3 H134888 2.424 9.549 2.435 0.3102 -1.0297 -0.9317 +26755TIP3 H234889 2.541 9.580 2.344 1.2577 0.3212 0.6859 +26756TIP3 OH234890 8.233 3.282 3.008 0.3923 -0.3308 0.7452 +26756TIP3 H134891 8.180 3.209 3.042 -0.2054 -0.3600 -0.2301 +26756TIP3 H234892 8.201 3.358 3.056 -1.0532 -0.2278 -0.3147 +26757TIP3 OH234893 4.701 9.172 22.401 0.0843 0.1407 -0.0254 +26757TIP3 H134894 4.726 9.184 22.309 1.3670 -1.1605 0.1117 +26757TIP3 H234895 4.737 9.086 22.424 -2.1847 -0.6055 1.0570 +26758TIP3 OH234896 9.512 4.781 21.922 0.2480 -0.1065 1.0287 +26758TIP3 H134897 9.528 4.869 21.890 -0.9442 -0.3193 -0.2362 +26758TIP3 H234898 9.584 4.728 21.886 -0.0091 0.0238 0.3203 +26759TIP3 OH234899 10.718 2.715 0.637 0.4914 -0.4628 -0.1475 +26759TIP3 H134900 10.686 2.804 0.653 -0.4968 -0.3409 -2.4279 +26759TIP3 H234901 10.752 2.686 0.722 1.1710 2.2052 0.5895 +26760TIP3 OH234902 5.431 10.864 22.178 -0.1198 -0.0550 0.8365 +26760TIP3 H134903 5.423 10.860 22.274 -0.5808 -0.1442 0.7958 +26760TIP3 H234904 5.387 10.944 22.153 1.3250 0.7725 0.8216 +26761TIP3 OH234905 9.409 1.801 20.025 -0.0347 0.0325 0.1073 +26761TIP3 H134906 9.393 1.729 19.964 -1.0342 -0.5743 1.0527 +26761TIP3 H234907 9.504 1.803 20.035 0.0500 -0.6999 -0.4549 +26762TIP3 OH234908 3.408 4.223 1.827 0.4271 -0.0013 -0.8960 +26762TIP3 H134909 3.347 4.173 1.880 2.1954 -0.6693 0.6305 +26762TIP3 H234910 3.358 4.247 1.749 -1.4708 -1.2926 -0.1543 +26763TIP3 OH234911 3.636 4.323 21.850 -0.0065 0.5121 -0.4540 +26763TIP3 H134912 3.577 4.284 21.786 -0.5038 2.9309 -1.5708 +26763TIP3 H234913 3.607 4.289 21.935 0.9614 -3.1476 -1.4230 +26764TIP3 OH234914 1.975 1.643 0.978 -0.1161 0.1221 -0.0289 +26764TIP3 H134915 2.068 1.655 0.998 -0.3304 0.3975 0.8534 +26764TIP3 H234916 1.938 1.731 0.983 0.1254 0.5269 -3.4808 +26765TIP3 OH234917 6.657 7.758 3.285 -0.0468 -0.4995 0.0913 +26765TIP3 H134918 6.732 7.699 3.287 -0.0325 -0.4682 0.7153 +26765TIP3 H234919 6.691 7.840 3.249 -0.0846 -0.8845 -0.8436 +26766TIP3 OH234920 8.916 8.984 21.093 -0.0743 -0.5436 0.2889 +26766TIP3 H134921 8.962 8.990 21.009 -0.2886 -0.9621 0.1430 +26766TIP3 H234922 8.878 9.071 21.105 -1.2583 -0.8985 -0.7409 +26767TIP3 OH234923 6.288 10.573 2.904 -0.0125 -0.1013 0.2729 +26767TIP3 H134924 6.245 10.612 2.980 1.8532 3.4679 -0.2914 +26767TIP3 H234925 6.381 10.583 2.921 0.4721 -0.2587 -1.9766 +26768TIP3 OH234926 4.352 5.210 2.952 -0.7218 -0.0654 -0.3204 +26768TIP3 H134927 4.425 5.238 2.897 -0.2865 1.4994 0.9984 +26768TIP3 H234928 4.388 5.140 3.007 -0.5334 -0.0573 -0.4346 +26769TIP3 OH234929 6.593 4.748 20.662 -0.2429 -0.3006 -0.3633 +26769TIP3 H134930 6.671 4.737 20.609 -1.2148 0.8846 -2.1542 +26769TIP3 H234931 6.589 4.842 20.679 0.0880 -0.6489 1.9700 +26770TIP3 OH234932 3.942 3.127 3.936 0.4295 0.5992 0.6433 +26770TIP3 H134933 3.976 3.067 4.003 -0.2651 0.5471 0.9521 +26770TIP3 H234934 3.896 3.071 3.874 3.3460 0.2617 -1.4370 +26771TIP3 OH234935 3.813 11.064 20.309 -0.0065 -0.7840 -0.2863 +26771TIP3 H134936 3.731 11.107 20.286 0.8227 1.3052 0.3867 +26771TIP3 H234937 3.852 11.040 20.225 -1.4558 -2.2108 -0.6013 +26772TIP3 OH234938 11.395 2.396 0.066 -0.5487 0.2982 -0.8272 +26772TIP3 H134939 11.482 2.358 0.055 -1.0914 -1.1258 -0.4455 +26772TIP3 H234940 11.402 2.484 0.028 1.1532 0.3695 -0.4249 +26773TIP3 OH234941 4.264 8.011 3.369 -0.0921 -1.0037 -0.5519 +26773TIP3 H134942 4.242 8.040 3.458 -0.2243 -1.1680 -0.5308 +26773TIP3 H234943 4.330 7.944 3.381 -0.2944 -1.2059 -0.5638 +26774TIP3 OH234944 0.190 0.715 21.615 0.1060 -0.3767 -0.4763 +26774TIP3 H134945 0.264 0.765 21.580 -1.0728 2.6942 1.0207 +26774TIP3 H234946 0.114 0.772 21.602 -1.2487 -1.4536 1.9858 +26775TIP3 OH234947 8.181 3.738 21.314 0.4302 -0.2980 0.2049 +26775TIP3 H134948 8.251 3.675 21.329 1.3128 0.5408 -0.3124 +26775TIP3 H234949 8.174 3.743 21.219 1.7964 1.8965 0.1676 +26776TIP3 OH234950 3.649 7.285 0.791 0.3153 -0.3814 -0.0977 +26776TIP3 H134951 3.654 7.294 0.696 0.1875 -1.1739 -0.1820 +26776TIP3 H234952 3.555 7.287 0.810 0.3664 1.2081 0.1706 +26777TIP3 OH234953 0.291 5.044 1.563 0.1570 0.2362 -0.4943 +26777TIP3 H134954 0.385 5.047 1.544 -0.0941 -0.2165 -1.9511 +26777TIP3 H234955 0.254 5.115 1.512 -0.1277 1.5151 1.4056 +26778TIP3 OH234956 10.253 0.864 21.407 -0.9103 -0.0709 -0.2686 +26778TIP3 H134957 10.199 0.938 21.434 -0.2034 -0.4236 2.4451 +26778TIP3 H234958 10.247 0.802 21.480 2.1743 -0.6088 -0.3418 +26779TIP3 OH234959 10.130 8.236 0.503 -0.3205 -0.6700 -0.6100 +26779TIP3 H134960 10.069 8.166 0.527 -1.1902 0.4219 0.4784 +26779TIP3 H234961 10.074 8.309 0.477 0.4418 0.6180 1.1352 +26780TIP3 OH234962 7.393 2.112 20.276 -0.5378 0.9480 -0.0642 +26780TIP3 H134963 7.465 2.052 20.295 -0.1010 1.5762 0.3349 +26780TIP3 H234964 7.338 2.065 20.214 0.0485 0.3287 -0.1309 +26781TIP3 OH234965 4.436 3.834 3.116 -0.5477 0.1491 -0.0662 +26781TIP3 H134966 4.498 3.894 3.075 -0.9855 -0.0135 -0.9986 +26781TIP3 H234967 4.471 3.819 3.204 1.5641 -1.1227 -1.0475 +26782TIP3 OH234968 0.066 8.539 1.968 0.6788 0.2612 0.1684 +26782TIP3 H134969 0.146 8.486 1.967 -0.2922 -1.4400 2.5410 +26782TIP3 H234970 0.073 8.591 2.048 0.4013 1.8482 -0.7942 +26783TIP3 OH234971 1.179 7.722 1.791 0.2480 -0.0802 -0.0184 +26783TIP3 H134972 1.204 7.713 1.883 0.6046 1.1326 0.0197 +26783TIP3 H234973 1.224 7.651 1.746 1.9029 0.6404 0.4145 +26784TIP3 OH234974 5.286 10.970 21.266 0.5252 -0.0996 0.4407 +26784TIP3 H134975 5.320 10.932 21.346 -0.5159 -1.6916 0.1885 +26784TIP3 H234976 5.342 10.935 21.197 0.0628 -0.5722 0.2879 +26785TIP3 OH234977 10.211 0.219 20.277 -0.2648 0.2592 -0.3942 +26785TIP3 H134978 10.150 0.259 20.340 -1.4741 1.6151 -2.3018 +26785TIP3 H234979 10.298 0.241 20.312 -0.8231 -0.6109 1.7174 +26786TIP3 OH234980 7.751 0.126 2.008 0.2366 -0.5377 0.2183 +26786TIP3 H134981 7.718 0.051 2.057 0.2281 0.6969 2.2126 +26786TIP3 H234982 7.822 0.161 2.061 0.6328 0.5235 -0.9463 +26787TIP3 OH234983 11.297 7.514 2.619 0.6117 -0.5382 0.4854 +26787TIP3 H134984 11.351 7.570 2.563 -1.8013 -0.1481 -1.6340 +26787TIP3 H234985 11.215 7.562 2.629 -0.0631 -1.9377 1.9817 +26788TIP3 OH234986 10.507 2.908 21.310 0.4314 -0.0317 -0.5552 +26788TIP3 H134987 10.599 2.899 21.336 0.3304 -0.7522 -0.4201 +26788TIP3 H234988 10.511 2.930 21.216 0.7252 -1.5793 -0.9339 +26789TIP3 OH234989 0.017 6.910 1.280 0.6279 0.8689 0.0203 +26789TIP3 H134990 0.018 6.987 1.224 0.6336 -0.2894 -1.6376 +26789TIP3 H234991 0.057 6.940 1.362 1.6759 2.3334 -0.9656 +26790TIP3 OH234992 1.514 3.536 21.687 -0.3941 0.6320 -0.0032 +26790TIP3 H134993 1.459 3.460 21.669 -0.6175 1.3196 -2.5268 +26790TIP3 H234994 1.509 3.547 21.782 -1.7198 -1.4649 0.2267 +26791TIP3 OH234995 7.227 2.020 0.753 -0.2765 -0.9409 -0.4728 +26791TIP3 H134996 7.257 2.105 0.787 0.5085 -1.4986 0.2683 +26791TIP3 H234997 7.134 2.018 0.772 -0.3607 -0.1235 -0.7490 +26792TIP3 OH234998 3.370 1.827 2.594 -0.2974 -0.2458 -0.1422 +26792TIP3 H134999 3.395 1.747 2.548 -0.6733 -1.1933 1.2343 +26792TIP3 H235000 3.412 1.819 2.680 -0.1768 1.1456 -0.0472 +26793TIP3 OH235001 0.350 9.354 2.389 -0.5558 0.5893 0.3808 +26793TIP3 H135002 0.437 9.324 2.415 -0.0156 1.4313 -0.3910 +26793TIP3 H235003 0.306 9.276 2.357 1.1324 0.6634 -2.4868 +26794TIP3 OH235004 2.740 2.838 21.619 0.1847 0.6032 0.2602 +26794TIP3 H135005 2.737 2.891 21.539 4.0445 -0.3966 -0.7132 +26794TIP3 H235006 2.669 2.775 21.608 0.6325 0.4523 -2.4726 +26795TIP3 OH235007 9.400 0.754 1.442 0.5463 0.2086 0.0676 +26795TIP3 H135008 9.431 0.721 1.526 -2.9045 -2.3797 0.5388 +26795TIP3 H235009 9.340 0.825 1.466 -0.3499 -0.4551 -0.1705 +26796TIP3 OH235010 7.519 6.797 0.568 0.2142 0.0513 0.3084 +26796TIP3 H135011 7.564 6.872 0.529 1.0763 0.6341 2.2986 +26796TIP3 H235012 7.518 6.816 0.662 -2.0250 -1.1384 0.5933 +26797TIP3 OH235013 10.010 1.565 1.876 0.4135 0.1878 0.4715 +26797TIP3 H135014 10.091 1.599 1.913 0.3119 -0.2615 1.1440 +26797TIP3 H235015 9.958 1.642 1.856 -0.1268 0.4817 2.6722 +26798TIP3 OH235016 0.392 0.780 19.915 -0.5244 0.7209 0.1816 +26798TIP3 H135017 0.423 0.870 19.904 -1.1398 0.7153 -1.9148 +26798TIP3 H235018 0.298 0.789 19.930 -0.5551 0.4390 0.1637 +26799TIP3 OH235019 3.329 1.876 21.221 -0.0982 0.8009 -0.4889 +26799TIP3 H135020 3.360 1.831 21.143 0.4450 1.2248 -0.5219 +26799TIP3 H235021 3.340 1.969 21.202 0.4866 0.8982 0.2683 +26800TIP3 OH235022 7.198 1.244 20.517 -0.1093 0.3823 -0.0932 +26800TIP3 H135023 7.261 1.206 20.456 -0.0767 0.3686 -0.0502 +26800TIP3 H235024 7.172 1.327 20.476 -1.6219 -0.5631 -1.1479 +26801TIP3 OH235025 4.026 2.692 2.850 0.3658 -0.6855 -0.1214 +26801TIP3 H135026 3.960 2.745 2.806 1.0712 0.4426 0.1512 +26801TIP3 H235027 3.987 2.605 2.856 -0.5727 -0.3455 -1.1038 +26802TIP3 OH235028 2.780 1.083 0.384 0.3269 -0.3618 0.0862 +26802TIP3 H135029 2.750 1.173 0.399 -0.8977 -0.0891 -3.1549 +26802TIP3 H235030 2.865 1.094 0.340 -0.0970 -0.7058 -0.8548 +26803TIP3 OH235031 9.706 6.171 3.372 0.4406 -0.0225 -0.0851 +26803TIP3 H135032 9.787 6.193 3.419 -0.2201 1.2356 0.4978 +26803TIP3 H235033 9.736 6.137 3.288 1.6040 -0.6316 0.5441 +26804TIP3 OH235034 1.268 3.607 22.520 0.5135 -0.8133 0.1119 +26804TIP3 H135035 1.279 3.690 22.472 1.8695 -0.7910 0.4176 +26804TIP3 H235036 1.311 3.542 22.465 0.7227 -1.0539 0.5554 +26805TIP3 OH235037 9.165 4.461 0.438 -0.0523 0.6016 0.0350 +26805TIP3 H135038 9.226 4.388 0.450 -0.0744 0.4692 -0.6030 +26805TIP3 H235039 9.114 4.436 0.361 -0.3612 1.0914 0.0787 +26806TIP3 OH235040 6.190 4.626 1.339 0.3328 -0.4284 -0.4280 +26806TIP3 H135041 6.172 4.625 1.245 -0.3995 0.9784 -0.3230 +26806TIP3 H235042 6.281 4.595 1.346 0.7362 0.3836 -1.6994 +26807TIP3 OH235043 5.032 10.816 2.079 -0.3785 -0.5025 0.1378 +26807TIP3 H135044 4.974 10.863 2.019 -0.9226 -0.6551 0.5382 +26807TIP3 H235045 5.021 10.861 2.163 1.0395 0.2633 -0.0627 +26808TIP3 OH235046 11.093 6.879 0.640 -0.2432 -0.2681 0.1022 +26808TIP3 H135047 11.139 6.873 0.723 -0.6089 -1.0285 0.2554 +26808TIP3 H235048 11.082 6.789 0.612 0.3852 -0.0077 -1.0609 +26809TIP3 OH235049 3.891 4.547 21.614 -0.1323 0.2279 -0.3551 +26809TIP3 H135050 3.979 4.512 21.601 -0.8937 -1.4192 -1.5112 +26809TIP3 H235051 3.839 4.507 21.544 -2.3535 -1.0217 1.8209 +26810TIP3 OH235052 8.241 7.865 4.318 0.1527 0.4454 0.1491 +26810TIP3 H135053 8.150 7.893 4.332 0.5047 1.0660 1.3491 +26810TIP3 H235054 8.289 7.902 4.392 1.2844 -0.3847 -0.1404 +26811TIP3 OH235055 5.261 9.211 2.367 -0.2274 0.2177 -0.1662 +26811TIP3 H135056 5.249 9.119 2.391 -2.8012 0.3218 -0.8243 +26811TIP3 H235057 5.230 9.217 2.277 -0.0397 1.7303 -0.1542 +26812TIP3 OH235058 1.158 8.921 2.535 0.2862 0.0097 -0.1705 +26812TIP3 H135059 1.160 9.017 2.531 0.3868 0.0270 0.2167 +26812TIP3 H235060 1.119 8.894 2.452 0.3326 0.3842 -0.3156 +26813TIP3 OH235061 9.666 8.576 1.530 -0.0549 0.7046 0.4785 +26813TIP3 H135062 9.636 8.667 1.537 1.1475 1.0499 1.3571 +26813TIP3 H235063 9.605 8.526 1.585 -1.4563 0.7542 -0.9391 +26814TIP3 OH235064 1.821 4.082 2.996 0.5278 -0.2357 0.0366 +26814TIP3 H135065 1.785 4.052 3.079 0.1776 -0.3904 -0.1692 +26814TIP3 H235066 1.797 4.174 2.992 -0.1219 -0.4104 -0.2411 +26815TIP3 OH235067 4.769 5.251 1.452 -0.1073 -0.5089 -0.6384 +26815TIP3 H135068 4.696 5.291 1.498 -1.1824 0.4474 -3.0054 +26815TIP3 H235069 4.842 5.256 1.513 -1.7152 -0.4501 1.3771 +26816TIP3 OH235070 10.752 11.154 0.748 0.1083 0.1627 -0.0436 +26816TIP3 H135071 10.677 11.210 0.728 -0.5139 -0.9621 -1.0001 +26816TIP3 H235072 10.753 11.149 0.843 0.8457 2.6191 0.1585 +26817TIP3 OH235073 9.588 4.355 21.891 -0.2821 -0.2291 0.0982 +26817TIP3 H135074 9.572 4.386 21.802 -1.0461 1.2175 0.6953 +26817TIP3 H235075 9.507 4.373 21.938 0.0632 -1.0830 1.0693 +26818TIP3 OH235076 5.775 7.700 1.165 -0.2873 -0.1804 0.2325 +26818TIP3 H135077 5.721 7.732 1.092 -0.5497 -0.7651 0.1682 +26818TIP3 H235078 5.853 7.755 1.162 0.7235 -1.6190 -1.8916 +26819TIP3 OH235079 1.282 1.698 2.601 -0.1643 -0.1162 0.1685 +26819TIP3 H135080 1.240 1.685 2.516 0.7101 -0.5939 -0.2002 +26819TIP3 H235081 1.287 1.611 2.639 -1.1900 0.1775 1.0410 +26820TIP3 OH235082 1.600 4.425 22.141 -0.3268 -0.0445 0.0027 +26820TIP3 H135083 1.591 4.334 22.114 -0.9168 -0.4187 1.3578 +26820TIP3 H235084 1.691 4.431 22.172 -0.5889 -0.4645 0.8831 +26821TIP3 OH235085 3.389 7.271 22.139 -0.2556 -0.3394 -0.4760 +26821TIP3 H135086 3.322 7.312 22.083 -0.4640 -0.0788 -0.0411 +26821TIP3 H235087 3.406 7.187 22.097 -2.7567 -1.5793 0.7703 +26822TIP3 OH235088 7.646 9.967 3.116 -0.0854 0.1546 0.0575 +26822TIP3 H135089 7.631 10.056 3.150 -0.8260 -0.6039 1.8213 +26822TIP3 H235090 7.559 9.928 3.111 0.3018 -0.7039 -0.0871 +26823TIP3 OH235091 7.055 1.215 0.522 -0.5840 -0.1286 -0.4648 +26823TIP3 H135092 7.035 1.299 0.564 -1.4844 -0.9526 0.8605 +26823TIP3 H235093 7.108 1.237 0.446 -0.6732 1.6221 -0.0503 +26824TIP3 OH235094 5.221 5.109 0.567 -0.0240 0.1132 0.2884 +26824TIP3 H135095 5.258 5.165 0.635 1.7459 -0.0284 -0.5031 +26824TIP3 H235096 5.253 5.147 0.485 -1.4559 -0.1860 -0.4578 +26825TIP3 OH235097 1.729 7.337 2.900 -0.0562 -0.0114 -0.2053 +26825TIP3 H135098 1.642 7.353 2.863 0.6530 1.7069 -1.2342 +26825TIP3 H235099 1.786 7.328 2.824 0.7987 -0.3725 0.4646 +26826TIP3 OH235100 5.428 6.896 0.658 -0.2914 -0.1054 0.0296 +26826TIP3 H135101 5.515 6.932 0.675 -0.4030 0.5612 -0.7315 +26826TIP3 H235102 5.416 6.905 0.563 -2.1530 2.1570 0.3666 +26827TIP3 OH235103 2.233 0.889 19.490 0.8094 0.0955 -0.0690 +26827TIP3 H135104 2.211 0.973 19.531 -0.0092 -0.0403 -0.2155 +26827TIP3 H235105 2.326 0.896 19.469 1.4415 -0.0358 2.3339 +26828TIP3 OH235106 6.102 10.245 1.243 0.0710 0.1566 -0.7707 +26828TIP3 H135107 6.046 10.315 1.277 0.4766 0.3876 -0.5729 +26828TIP3 H235108 6.187 10.261 1.282 -0.3848 -1.8665 1.2435 +26829TIP3 OH235109 4.391 5.615 2.806 -0.3025 -0.1509 0.3184 +26829TIP3 H135110 4.326 5.646 2.870 -1.1579 1.5743 -1.3032 +26829TIP3 H235111 4.474 5.649 2.840 -0.8320 1.3344 0.2155 +26830TIP3 OH235112 7.491 0.987 3.719 0.0075 -0.1476 -0.1673 +26830TIP3 H135113 7.546 0.994 3.797 -0.6994 -1.3081 0.4647 +26830TIP3 H235114 7.550 0.957 3.650 0.6316 0.8523 -0.1014 +26831TIP3 OH235115 8.335 1.379 18.850 -0.1023 0.3148 0.1192 +26831TIP3 H135116 8.272 1.384 18.778 1.5509 -3.6779 -1.8986 +26831TIP3 H235117 8.410 1.429 18.819 0.2971 -0.7229 -0.6434 +26832TIP3 OH235118 8.051 4.207 19.224 0.1081 -0.1787 0.4312 +26832TIP3 H135119 8.035 4.114 19.237 0.9041 -0.3057 0.5301 +26832TIP3 H235120 7.970 4.240 19.184 -0.5376 -0.7187 1.2623 +26833TIP3 OH235121 2.088 10.146 0.630 0.7225 0.0802 -0.0529 +26833TIP3 H135122 2.166 10.099 0.661 1.1633 1.0223 0.3179 +26833TIP3 H235123 2.088 10.228 0.680 0.9081 1.2242 -1.8106 +26834TIP3 OH235124 5.914 2.369 18.964 0.1501 -0.6000 -0.0897 +26834TIP3 H135125 5.842 2.432 18.967 1.6694 1.2248 -0.0294 +26834TIP3 H235126 5.871 2.284 18.963 -1.9964 0.4100 0.0222 +26835TIP3 OH235127 2.916 10.870 20.964 0.0857 -0.3121 -0.0374 +26835TIP3 H135128 2.823 10.864 20.986 0.3932 0.9541 1.8005 +26835TIP3 H235129 2.918 10.921 20.883 -0.7734 1.2929 0.8982 +26836TIP3 OH235130 4.366 3.864 20.966 0.0137 -1.0252 0.0838 +26836TIP3 H135131 4.451 3.891 20.933 0.4065 -1.8575 0.3935 +26836TIP3 H235132 4.374 3.870 21.061 -0.4752 -0.5264 0.1012 +26837TIP3 OH235133 10.489 10.107 19.042 0.1151 -0.1872 -0.0731 +26837TIP3 H135134 10.500 10.013 19.027 0.6903 -0.0224 -0.7139 +26837TIP3 H235135 10.415 10.131 18.986 0.1029 -0.2126 -0.0677 +26838TIP3 OH235136 11.202 9.212 0.812 -0.2404 0.0686 -0.3041 +26838TIP3 H135137 11.196 9.294 0.861 -1.8195 -0.7242 0.9200 +26838TIP3 H235138 11.142 9.153 0.857 0.1956 -1.4987 -1.6921 +26839TIP3 OH235139 4.781 0.412 1.961 1.0374 -0.2658 -0.6327 +26839TIP3 H135140 4.813 0.460 1.885 0.5583 2.1803 0.6197 +26839TIP3 H235141 4.733 0.338 1.924 0.8017 0.8543 -2.7220 +26840TIP3 OH235142 8.250 8.039 1.089 0.1129 -0.4211 -0.3558 +26840TIP3 H135143 8.271 7.961 1.038 -1.5284 -1.0756 -0.0889 +26840TIP3 H235144 8.213 8.100 1.026 -2.1426 -1.3198 -0.0018 +26841TIP3 OH235145 11.478 7.461 2.189 0.4842 -0.1977 0.2234 +26841TIP3 H135146 11.460 7.504 2.105 -1.0924 0.4801 0.8741 +26841TIP3 H235147 11.543 7.516 2.232 1.1019 -0.4066 -0.4270 +26842TIP3 OH235148 1.410 1.849 2.368 0.0910 -0.6672 -0.3182 +26842TIP3 H135149 1.351 1.875 2.439 0.3431 -0.4992 -0.1701 +26842TIP3 H235150 1.362 1.780 2.322 -1.1163 0.8279 -1.4435 +26843TIP3 OH235151 9.195 1.356 3.689 0.1179 -0.0501 -0.4422 +26843TIP3 H135152 9.252 1.279 3.691 -0.5499 -0.5782 -1.0923 +26843TIP3 H235153 9.180 1.377 3.781 2.5786 1.0514 -0.2238 +26844TIP3 OH235154 7.445 8.417 2.906 -0.0315 -0.0270 0.0053 +26844TIP3 H135155 7.431 8.512 2.901 0.7072 0.0865 -0.0738 +26844TIP3 H235156 7.541 8.408 2.909 0.0309 -0.9025 -2.6282 +26845TIP3 OH235157 6.460 8.456 21.562 -0.2355 0.1299 0.6824 +26845TIP3 H135158 6.515 8.387 21.599 -0.8475 -0.7030 0.0711 +26845TIP3 H235159 6.508 8.537 21.579 0.1133 -0.3544 2.1324 +26846TIP3 OH235160 8.500 1.292 2.927 0.2462 0.5546 0.1826 +26846TIP3 H135161 8.463 1.204 2.917 -0.8046 1.0903 -0.7482 +26846TIP3 H235162 8.552 1.286 3.008 2.0930 -1.5599 -1.0228 +26847TIP3 OH235163 3.149 4.255 3.563 -0.4719 0.1557 0.4856 +26847TIP3 H135164 3.178 4.323 3.503 0.3473 -2.3887 -2.2673 +26847TIP3 H235165 3.054 4.259 3.561 -0.4334 1.0460 0.2068 +26848TIP3 OH235166 7.610 5.400 21.055 0.3417 -0.6917 0.0253 +26848TIP3 H135167 7.519 5.416 21.032 -0.2725 2.7970 3.7310 +26848TIP3 H235168 7.614 5.306 21.074 -3.0688 -0.6547 1.6468 +26849TIP3 OH235169 8.089 10.587 1.351 0.1460 -0.0777 -0.0024 +26849TIP3 H135170 8.061 10.678 1.336 1.9762 0.8278 1.5801 +26849TIP3 H235171 8.009 10.540 1.372 -1.0174 0.8525 -2.0817 +26850TIP3 OH235172 5.025 4.063 21.746 -0.4953 0.2257 -0.2580 +26850TIP3 H135173 5.063 4.085 21.661 1.3233 1.3140 0.7555 +26850TIP3 H235174 4.962 3.994 21.727 -1.1525 1.3646 -2.6582 +26851TIP3 OH235175 9.733 3.100 4.113 0.1237 0.0135 0.2051 +26851TIP3 H135176 9.687 3.098 4.196 -1.6374 -1.3427 -0.7469 +26851TIP3 H235177 9.762 3.010 4.098 -0.6239 -0.0299 -1.1771 +26852TIP3 OH235178 11.005 0.147 3.330 0.2861 -0.7156 0.3186 +26852TIP3 H135179 11.101 0.154 3.323 0.1416 1.2703 -0.3031 +26852TIP3 H235180 10.979 0.224 3.381 -1.1765 0.3368 -1.8348 +26853TIP3 OH235181 6.053 1.794 0.726 -0.4232 0.5929 0.6146 +26853TIP3 H135182 6.059 1.864 0.790 -1.7064 -0.6339 2.1496 +26853TIP3 H235183 5.966 1.755 0.740 -1.0706 0.6857 -2.3296 +26854TIP3 OH235184 0.117 1.749 2.023 0.5572 0.1940 0.5130 +26854TIP3 H135185 0.173 1.781 2.093 1.9449 -1.8257 0.4205 +26854TIP3 H235186 0.177 1.710 1.960 -0.8524 -0.7089 -0.3199 +26855TIP3 OH235187 3.831 10.803 20.808 0.1706 -0.0707 0.1214 +26855TIP3 H135188 3.906 10.796 20.869 -0.3424 -0.7605 0.6915 +26855TIP3 H235189 3.795 10.715 20.805 -1.7139 0.6102 1.2586 +26856TIP3 OH235190 7.020 0.547 0.320 0.0656 -1.0731 -0.2489 +26856TIP3 H135191 6.976 0.629 0.342 -0.0076 -1.1629 -0.0572 +26856TIP3 H235192 7.100 0.573 0.276 -0.2687 -0.9055 -0.7745 +26857TIP3 OH235193 5.652 4.099 20.245 -0.2453 0.6647 0.7670 +26857TIP3 H135194 5.727 4.081 20.301 0.0523 0.3460 0.2747 +26857TIP3 H235195 5.592 4.148 20.301 0.2027 0.6743 1.2520 +26858TIP3 OH235196 1.026 11.491 0.329 -0.1206 0.3150 -0.1163 +26858TIP3 H135197 1.045 11.559 0.265 -0.8221 1.4152 0.8130 +26858TIP3 H235198 0.963 11.434 0.286 -1.1902 1.4887 -0.1527 +26859TIP3 OH235199 6.752 1.911 2.915 -0.5368 -0.4692 0.1601 +26859TIP3 H135200 6.835 1.908 2.962 -0.7328 -4.2344 0.5657 +26859TIP3 H235201 6.774 1.950 2.830 1.3262 -0.0153 0.8112 +26860TIP3 OH235202 1.812 6.740 20.681 -0.0938 0.0810 -0.2411 +26860TIP3 H135203 1.829 6.772 20.592 0.4206 0.8794 0.1369 +26860TIP3 H235204 1.897 6.744 20.725 0.0230 -1.9204 -0.1935 +26861TIP3 OH235205 8.382 8.847 19.812 -0.2752 0.0468 0.4608 +26861TIP3 H135206 8.340 8.839 19.726 -0.7848 0.2882 0.6836 +26861TIP3 H235207 8.470 8.878 19.792 0.0102 -1.0350 -0.0588 +26862TIP3 OH235208 7.593 11.239 22.358 -0.1542 0.0601 -0.6217 +26862TIP3 H135209 7.622 11.217 22.269 3.6032 -0.8750 0.6468 +26862TIP3 H235210 7.619 11.331 22.368 1.1244 -0.3523 0.0393 +26863TIP3 OH235211 7.014 6.216 19.199 0.0181 -0.2795 0.2994 +26863TIP3 H135212 6.978 6.134 19.235 -0.5417 0.2557 1.0014 +26863TIP3 H235213 7.079 6.244 19.264 0.7918 -0.5669 -0.3328 +26864TIP3 OH235214 8.990 0.363 0.588 0.7005 0.1550 0.2314 +26864TIP3 H135215 8.957 0.274 0.581 -0.2300 0.4676 0.4567 +26864TIP3 H235216 8.937 0.403 0.656 0.9865 0.9381 0.0083 +26865TIP3 OH235217 2.801 1.380 0.066 -0.6089 0.2183 0.1664 +26865TIP3 H135218 2.872 1.444 0.059 -0.4129 0.0329 0.4474 +26865TIP3 H235219 2.844 1.300 0.097 -0.8367 -0.0774 -0.2796 +26866TIP3 OH235220 9.431 7.805 1.029 0.0643 -0.1140 0.1222 +26866TIP3 H135221 9.491 7.743 0.990 -0.3365 -0.9815 0.8408 +26866TIP3 H235222 9.355 7.752 1.056 -0.4164 0.7253 0.4712 +26867TIP3 OH235223 4.675 3.938 2.104 0.3145 0.1475 0.6575 +26867TIP3 H135224 4.723 3.889 2.172 -2.5099 -1.4282 1.6858 +26867TIP3 H235225 4.656 3.872 2.037 0.2807 0.9298 -0.1100 +26868TIP3 OH235226 4.767 3.234 21.376 0.0764 0.0301 0.1916 +26868TIP3 H135227 4.761 3.217 21.282 3.1401 0.9460 -0.2848 +26868TIP3 H235228 4.717 3.163 21.416 0.5778 -1.7421 -2.0711 +26869TIP3 OH235229 4.027 8.811 1.844 -0.5378 0.1646 -0.0420 +26869TIP3 H135230 3.991 8.875 1.782 -1.4015 -0.0009 0.2729 +26869TIP3 H235231 4.021 8.853 1.929 2.7721 1.3338 -0.2371 +26870TIP3 OH235232 7.426 3.815 1.962 0.0879 0.2723 0.2052 +26870TIP3 H135233 7.397 3.768 1.884 2.4396 -1.9668 0.5580 +26870TIP3 H235234 7.503 3.864 1.933 0.9493 -0.5399 1.0734 +26871TIP3 OH235235 7.650 7.990 20.500 0.1218 -0.2078 0.4185 +26871TIP3 H135236 7.659 7.980 20.405 0.7343 -0.4082 0.4993 +26871TIP3 H235237 7.600 7.914 20.528 -1.1202 0.4619 0.0983 +26872TIP3 OH235238 2.378 11.455 21.743 0.0035 -0.2299 0.0884 +26872TIP3 H135239 2.404 11.489 21.658 1.0020 -1.9405 -0.3106 +26872TIP3 H235240 2.338 11.370 21.725 0.1284 -0.5740 1.3071 +26873TIP3 OH235241 11.112 3.379 2.214 -0.1821 0.5058 0.4518 +26873TIP3 H135242 11.107 3.410 2.304 2.4648 -1.0222 1.2121 +26873TIP3 H235243 11.052 3.305 2.211 -0.8876 1.0522 0.6869 +26874TIP3 OH235244 11.443 6.567 19.396 0.1136 0.3133 0.0068 +26874TIP3 H135245 11.500 6.643 19.387 -0.2012 0.6197 0.5231 +26874TIP3 H235246 11.419 6.544 19.307 0.2297 0.8118 -0.1567 +26875TIP3 OH235247 10.484 1.742 22.115 -0.4256 -0.0359 0.6799 +26875TIP3 H135248 10.417 1.676 22.095 -1.7180 1.2726 0.5166 +26875TIP3 H235249 10.434 1.818 22.145 0.8311 1.6715 -1.2728 +26876TIP3 OH235250 6.221 0.290 1.500 -0.0730 0.2057 -0.0149 +26876TIP3 H135251 6.171 0.332 1.569 -1.2097 -2.4983 0.9248 +26876TIP3 H235252 6.268 0.362 1.457 -1.3579 2.2797 1.8651 +26877TIP3 OH235253 2.723 3.710 22.037 0.2697 -0.2202 0.1151 +26877TIP3 H135254 2.810 3.751 22.038 0.0155 0.4325 -1.5372 +26877TIP3 H235255 2.662 3.783 22.044 -0.1637 -0.3720 -1.5237 +26878TIP3 OH235256 11.250 6.760 20.555 0.4132 -0.2187 -0.2049 +26878TIP3 H135257 11.302 6.829 20.596 1.5929 -0.9898 -0.3793 +26878TIP3 H235258 11.257 6.777 20.461 1.2189 -0.9106 -0.2843 +26879TIP3 OH235259 7.624 7.673 2.049 0.3571 -0.1865 -0.1504 +26879TIP3 H135260 7.700 7.727 2.029 0.3176 -0.3057 -0.6405 +26879TIP3 H235261 7.660 7.595 2.091 0.3955 0.3087 0.7402 +26880TIP3 OH235262 6.464 11.245 2.920 -0.7754 0.0415 -0.4457 +26880TIP3 H135263 6.434 11.184 2.853 -1.1175 -0.2397 -0.0444 +26880TIP3 H235264 6.507 11.315 2.872 2.1943 -1.8393 -0.8681 +26881TIP3 OH235265 9.144 3.297 4.529 0.0273 -0.1043 -0.1656 +26881TIP3 H135266 9.076 3.302 4.596 -0.9948 -0.8010 -1.1179 +26881TIP3 H235267 9.110 3.350 4.457 -0.5429 -2.1543 -1.4918 +26882TIP3 OH235268 10.593 4.820 19.925 -0.4475 -0.2061 0.2638 +26882TIP3 H135269 10.510 4.843 19.967 -0.5464 1.9710 -0.9922 +26882TIP3 H235270 10.571 4.808 19.833 0.7109 1.0059 -0.1993 +26883TIP3 OH235271 3.090 10.691 2.502 -0.1791 0.1348 0.0602 +26883TIP3 H135272 3.118 10.753 2.569 -0.4104 -0.3753 0.6297 +26883TIP3 H235273 3.014 10.647 2.539 -1.1064 0.7412 -1.0463 +26884TIP3 OH235274 3.253 2.651 19.355 -0.0258 0.0198 0.8734 +26884TIP3 H135275 3.328 2.595 19.332 -0.2453 -0.1823 0.6464 +26884TIP3 H235276 3.246 2.712 19.281 0.1073 0.2372 1.0417 +26885TIP3 OH235277 1.136 10.963 3.599 -0.0308 -0.0507 0.0525 +26885TIP3 H135278 1.208 10.926 3.650 1.7309 -0.9724 -2.8567 +26885TIP3 H235279 1.157 11.056 3.591 2.0079 -0.6100 -2.3091 +26886TIP3 OH235280 5.442 0.214 19.905 0.0066 -0.1763 0.6262 +26886TIP3 H135281 5.513 0.247 19.960 -0.1326 1.7986 -0.2845 +26886TIP3 H235282 5.364 0.261 19.936 -0.6081 -1.0805 0.5065 +26887TIP3 OH235283 9.324 0.896 21.654 -0.7496 -0.4152 0.3250 +26887TIP3 H135284 9.371 0.818 21.623 -1.2022 -0.2245 -0.8584 +26887TIP3 H235285 9.308 0.948 21.576 0.8000 1.6094 1.2447 +26888TIP3 OH235286 2.675 2.918 19.817 0.0426 0.7733 1.0802 +26888TIP3 H135287 2.743 2.887 19.877 -0.7379 -0.2131 1.4974 +26888TIP3 H235288 2.633 2.990 19.864 1.0422 1.6497 0.6509 +26889TIP3 OH235289 8.983 5.249 4.324 0.1957 -0.1475 0.1823 +26889TIP3 H135290 8.930 5.302 4.383 1.9485 -0.6675 2.3775 +26889TIP3 H235291 8.967 5.286 4.237 -0.6653 2.2341 1.2679 +26890TIP3 OH235292 6.811 5.137 0.396 0.0700 -0.0379 -0.1237 +26890TIP3 H135293 6.773 5.068 0.451 -0.7602 0.1291 -0.4721 +26890TIP3 H235294 6.767 5.217 0.424 0.4382 0.2227 -0.2840 +26891TIP3 OH235295 1.412 2.608 19.293 0.2009 -0.0174 -0.3266 +26891TIP3 H135296 1.342 2.587 19.354 0.7360 2.6818 1.3712 +26891TIP3 H235297 1.490 2.569 19.331 0.3991 1.0244 0.3910 +26892TIP3 OH235298 2.667 9.314 2.270 0.0719 0.5381 -0.0074 +26892TIP3 H135299 2.614 9.287 2.345 -0.1238 0.3872 -0.1957 +26892TIP3 H235300 2.719 9.237 2.249 1.6795 1.2329 1.2687 +26893TIP3 OH235301 1.821 3.544 0.546 -0.5312 -0.2785 0.1810 +26893TIP3 H135302 1.838 3.458 0.506 1.0022 0.1464 -0.1301 +26893TIP3 H235303 1.854 3.607 0.482 0.5209 0.4634 1.4116 +26894TIP3 OH235304 8.762 2.687 3.298 -0.6870 0.0588 -0.7030 +26894TIP3 H135305 8.733 2.596 3.306 1.3947 -0.6678 -0.6458 +26894TIP3 H235306 8.690 2.739 3.333 -1.9828 -1.5591 -0.8669 +26895TIP3 OH235307 8.644 6.098 22.346 -0.0002 -0.2444 -0.5688 +26895TIP3 H135308 8.550 6.095 22.330 -0.4335 1.2052 1.3399 +26895TIP3 H235309 8.677 6.162 22.283 -0.0037 -1.7698 -2.1992 +26896TIP3 OH235310 0.807 2.224 1.990 -0.2343 0.6201 0.2339 +26896TIP3 H135311 0.817 2.191 2.080 0.4599 -0.9743 -0.3860 +26896TIP3 H235312 0.800 2.145 1.936 2.5222 1.3797 -1.4535 +26897TIP3 OH235313 0.698 4.142 19.315 -0.1942 -0.2966 0.1156 +26897TIP3 H135314 0.685 4.138 19.220 1.7393 -1.3501 -0.1422 +26897TIP3 H235315 0.731 4.231 19.331 -0.9010 0.0197 -0.1209 +26898TIP3 OH235316 0.338 11.368 2.727 0.0879 0.2748 -0.4063 +26898TIP3 H135317 0.250 11.392 2.754 -0.0164 -1.3122 0.8145 +26898TIP3 H235318 0.327 11.288 2.676 0.9561 -1.6198 2.1459 +26899TIP3 OH235319 8.106 2.948 2.409 -0.0032 0.2777 0.7187 +26899TIP3 H135320 8.158 2.959 2.329 -2.5091 1.6689 -0.8634 +26899TIP3 H235321 8.107 3.034 2.450 0.6782 -0.2527 1.8547 +26900TIP3 OH235322 7.605 6.965 1.189 0.0710 0.0208 0.7851 +26900TIP3 H135323 7.593 6.984 1.096 0.8694 0.8783 0.8393 +26900TIP3 H235324 7.679 7.020 1.215 -1.0130 0.8732 2.2508 +26901TIP3 OH235325 3.559 2.419 1.101 -0.1389 0.2181 0.3328 +26901TIP3 H135326 3.477 2.429 1.150 -0.2317 -0.9755 0.4387 +26901TIP3 H235327 3.573 2.505 1.061 -1.6122 0.3567 0.0616 +26902TIP3 OH235328 3.180 0.993 21.563 -0.2277 -0.2217 -0.3685 +26902TIP3 H135329 3.123 0.926 21.525 -1.1872 -0.4827 1.4187 +26902TIP3 H235330 3.149 1.076 21.526 -1.4763 -0.4101 0.2365 +26903TIP3 OH235331 1.977 2.988 3.591 0.0588 -0.1022 0.1217 +26903TIP3 H135332 1.971 3.019 3.682 -1.5065 0.8915 -0.2755 +26903TIP3 H235333 2.068 2.961 3.581 -0.0453 -1.6363 2.4208 +26904TIP3 OH235334 0.634 2.092 0.430 1.0226 -0.3405 -0.2856 +26904TIP3 H135335 0.635 2.138 0.514 -1.5989 0.2143 -0.4765 +26904TIP3 H235336 0.670 2.156 0.368 0.5993 0.1925 0.0093 +26905TIP3 OH235337 11.445 9.336 2.663 -0.2603 0.1786 -0.2343 +26905TIP3 H135338 11.535 9.335 2.695 -0.2324 -0.5530 -0.3161 +26905TIP3 H235339 11.391 9.333 2.743 -0.2332 1.7425 -0.1415 +26906TIP3 OH235340 11.218 2.476 21.730 0.3519 -0.0800 0.5402 +26906TIP3 H135341 11.246 2.385 21.738 0.8159 0.0490 0.4413 +26906TIP3 H235342 11.124 2.471 21.715 -0.0656 -0.4629 2.9125 +26907TIP3 OH235343 7.874 9.686 2.228 -0.2943 0.0543 0.6082 +26907TIP3 H135344 7.912 9.688 2.317 -1.8923 2.3773 1.3193 +26907TIP3 H235345 7.850 9.594 2.215 2.0706 -0.7885 1.6102 +26908TIP3 OH235346 10.507 11.362 20.402 -0.3980 0.3073 -0.6690 +26908TIP3 H135347 10.536 11.415 20.476 1.8263 0.3744 -1.5023 +26908TIP3 H235348 10.570 11.290 20.399 -1.7099 -0.8649 -1.2517 +26909TIP3 OH235349 6.469 5.851 2.426 0.2179 0.0611 0.0770 +26909TIP3 H135350 6.408 5.882 2.359 0.1102 -0.0281 0.1341 +26909TIP3 H235351 6.514 5.930 2.455 0.4873 0.0558 -0.3244 +26910TIP3 OH235352 1.023 0.178 3.718 -0.3181 0.4813 -0.2448 +26910TIP3 H135353 1.056 0.263 3.747 1.4584 0.6875 -2.5816 +26910TIP3 H235354 1.095 0.117 3.734 -0.5859 -0.0466 -1.0139 +26911TIP3 OH235355 6.771 8.336 1.366 0.0770 -0.4540 -0.3171 +26911TIP3 H135356 6.731 8.280 1.433 -1.7618 1.7080 0.5437 +26911TIP3 H235357 6.760 8.288 1.285 -5.3816 0.1795 -0.3315 +26912TIP3 OH235358 1.875 1.699 20.115 -0.1894 0.3676 0.2850 +26912TIP3 H135359 1.933 1.760 20.071 0.7373 -0.0573 0.8705 +26912TIP3 H235360 1.858 1.739 20.200 1.5037 -0.7378 1.2123 +26913TIP3 OH235361 10.651 10.701 1.254 0.1721 0.1087 0.1965 +26913TIP3 H135362 10.665 10.780 1.202 -0.6921 -0.5695 -1.1337 +26913TIP3 H235363 10.723 10.643 1.228 -1.0213 -0.7492 -1.3439 +26914TIP3 OH235364 8.890 3.129 3.646 0.0977 -0.3156 0.3508 +26914TIP3 H135365 8.979 3.139 3.612 -0.6823 0.9271 -1.5233 +26914TIP3 H235366 8.871 3.035 3.635 1.0165 -0.5141 0.3794 +26915TIP3 OH235367 9.634 0.157 22.260 0.3346 -0.1103 -0.2881 +26915TIP3 H135368 9.646 0.116 22.175 0.8228 -0.4167 -0.0779 +26915TIP3 H235369 9.664 0.091 22.323 -1.8704 -0.6951 0.2605 +26916TIP3 OH235370 9.935 2.815 20.488 -0.3137 -0.2314 0.0580 +26916TIP3 H135371 9.932 2.869 20.566 -1.2864 -0.3834 0.1429 +26916TIP3 H235372 9.855 2.837 20.440 -0.4389 -1.1630 -0.1895 +26917TIP3 OH235373 2.321 6.587 3.321 0.0145 -0.3550 -0.3301 +26917TIP3 H135374 2.346 6.580 3.229 1.1278 0.9226 -0.1673 +26917TIP3 H235375 2.330 6.681 3.341 -0.3423 -0.5842 1.0378 +26918TIP3 OH235376 3.116 6.797 0.309 0.4981 -0.1164 -0.3578 +26918TIP3 H135377 3.159 6.714 0.329 0.9572 -0.2105 -1.6668 +26918TIP3 H235378 3.164 6.861 0.361 -0.3565 -0.7294 1.2854 +26919TIP3 OH235379 9.305 3.651 0.483 0.1115 -0.1996 -0.3097 +26919TIP3 H135380 9.294 3.740 0.449 -0.1212 0.9521 2.4952 +26919TIP3 H235381 9.216 3.616 0.486 0.2996 -0.9412 -2.3047 +26920TIP3 OH235382 1.890 5.679 1.062 -0.0485 -0.2596 -0.0121 +26920TIP3 H135383 1.897 5.611 1.129 2.3169 -0.6088 -0.5369 +26920TIP3 H235384 1.923 5.639 0.982 -0.0556 1.0451 -0.7034 +26921TIP3 OH235385 11.357 3.739 1.707 0.3477 -0.2526 -0.2271 +26921TIP3 H135386 11.273 3.779 1.727 0.6801 1.4969 -1.9515 +26921TIP3 H235387 11.412 3.759 1.783 -0.3244 0.0027 0.2009 +26922TIP3 OH235388 2.152 10.894 19.626 -0.5874 0.6524 0.2208 +26922TIP3 H135389 2.163 10.987 19.647 -1.2764 0.6841 0.4739 +26922TIP3 H235390 2.097 10.860 19.696 0.1421 -0.0871 0.4461 +26923TIP3 OH235391 10.368 10.697 2.410 -0.6604 -0.1882 -0.0711 +26923TIP3 H135392 10.413 10.771 2.369 0.7981 -1.7702 -1.4834 +26923TIP3 H235393 10.437 10.651 2.458 -1.2379 -1.3872 -0.3649 +26924TIP3 OH235394 5.959 3.849 20.277 -0.1517 -0.4110 -0.0998 +26924TIP3 H135395 5.914 3.851 20.192 0.4955 0.9395 -0.4511 +26924TIP3 H235396 6.045 3.886 20.258 0.0397 -0.2013 1.1326 +26925TIP3 OH235397 10.376 5.234 19.533 0.2904 0.0543 0.1999 +26925TIP3 H135398 10.446 5.234 19.598 1.6574 0.1793 -1.2020 +26925TIP3 H235399 10.420 5.256 19.451 -1.1535 -1.3456 -1.0085 +26926TIP3 OH235400 11.089 8.262 2.404 -0.5371 0.4565 0.1557 +26926TIP3 H135401 11.100 8.190 2.342 -0.7098 -0.0251 0.6749 +26926TIP3 H235402 11.172 8.310 2.399 -0.9136 1.0177 -1.1752 +26927TIP3 OH235403 8.511 6.964 3.300 -0.4706 -0.6732 0.7216 +26927TIP3 H135404 8.425 7.003 3.284 -0.2930 -0.0518 1.2496 +26927TIP3 H235405 8.518 6.895 3.234 -1.1380 -0.3630 0.3076 +26928TIP3 OH235406 7.527 6.584 21.099 -0.1778 -0.2389 0.2580 +26928TIP3 H135407 7.613 6.626 21.101 -0.0287 -0.5324 -0.0426 +26928TIP3 H235408 7.480 6.629 21.029 -0.1003 -0.4096 0.0956 +26929TIP3 OH235409 4.900 3.509 19.916 0.8306 0.1628 0.6074 +26929TIP3 H135410 4.841 3.436 19.937 0.4556 -0.1525 -1.3250 +26929TIP3 H235411 4.843 3.585 19.906 0.7385 -0.0922 -1.0329 +26930TIP3 OH235412 4.126 0.979 1.229 -0.2726 -0.2857 -0.3528 +26930TIP3 H135413 4.163 1.030 1.156 -1.6163 -1.3212 -1.8220 +26930TIP3 H235414 4.032 0.987 1.219 -0.4879 -0.9726 0.9281 +26931TIP3 OH235415 10.694 3.959 21.621 0.1820 -0.4195 -0.7133 +26931TIP3 H135416 10.640 4.037 21.635 1.2210 0.2473 -0.2461 +26931TIP3 H235417 10.637 3.885 21.641 -0.7445 0.2300 -0.8997 +26932TIP3 OH235418 1.665 1.520 20.146 -0.2998 -0.0337 0.2274 +26932TIP3 H135419 1.741 1.576 20.163 -1.3389 1.4597 0.1451 +26932TIP3 H235420 1.666 1.508 20.051 0.2448 -0.6273 0.3061 +26933TIP3 OH235421 10.588 6.133 1.528 -0.0019 -0.2603 0.3035 +26933TIP3 H135422 10.559 6.041 1.529 -1.5101 0.1861 0.2594 +26933TIP3 H235423 10.612 6.150 1.437 2.0750 -1.0997 0.6325 +26934TIP3 OH235424 2.157 3.022 1.814 -0.7849 -0.1224 0.0086 +26934TIP3 H135425 2.224 3.039 1.881 -0.4559 -0.4633 -0.2349 +26934TIP3 H235426 2.091 3.091 1.829 0.9827 2.0719 -1.5700 +26935TIP3 OH235427 2.118 7.645 20.782 0.2379 -0.2772 0.1692 +26935TIP3 H135428 2.066 7.580 20.734 0.9079 -0.2286 -0.6313 +26935TIP3 H235429 2.054 7.713 20.807 0.0442 0.1851 -1.4984 +26936TIP3 OH235430 4.175 2.111 22.169 -0.0262 -0.0718 0.2225 +26936TIP3 H135431 4.123 2.125 22.247 0.0556 -1.1453 0.4861 +26936TIP3 H235432 4.251 2.060 22.199 1.7067 2.2153 0.0400 +26937TIP3 OH235433 5.457 4.429 2.172 0.1429 0.3788 0.6277 +26937TIP3 H135434 5.474 4.401 2.261 1.7366 -0.9117 -0.0416 +26937TIP3 H235435 5.400 4.361 2.135 1.7097 -0.5847 -0.1285 +26938TIP3 OH235436 10.996 2.265 2.493 0.5964 0.0249 0.3478 +26938TIP3 H135437 11.034 2.180 2.471 2.1229 0.3098 1.6489 +26938TIP3 H235438 10.956 2.253 2.578 -0.0836 0.3667 0.0844 +26939TIP3 OH235439 1.564 7.989 19.545 -0.4093 -0.3444 -0.0766 +26939TIP3 H135440 1.522 8.058 19.495 0.5291 1.0277 0.9390 +26939TIP3 H235441 1.637 7.960 19.490 0.3420 0.8329 0.2612 +26940TIP3 OH235442 5.773 1.748 3.087 0.3567 -0.0769 -0.1466 +26940TIP3 H135443 5.701 1.806 3.110 -0.0660 -0.4971 -0.4031 +26940TIP3 H235444 5.756 1.723 2.996 0.7941 -0.2220 -0.1898 +26941TIP3 OH235445 5.390 11.455 3.283 0.3377 0.0915 0.5656 +26941TIP3 H135446 5.369 11.383 3.223 1.7865 1.2782 -1.4731 +26941TIP3 H235447 5.486 11.455 3.287 0.3080 0.1943 2.7972 +26942TIP3 OH235448 11.094 3.779 2.336 0.3246 -0.6192 0.1906 +26942TIP3 H135449 11.057 3.761 2.250 0.9788 1.6095 -0.6207 +26942TIP3 H235450 11.185 3.750 2.330 -0.2535 -2.7781 1.0105 +26943TIP3 OH235451 8.522 4.474 19.241 -0.2731 -0.0799 -0.4238 +26943TIP3 H135452 8.600 4.421 19.260 -1.2398 -1.7725 -0.9795 +26943TIP3 H235453 8.451 4.411 19.235 -1.9363 1.5143 1.1134 +26944TIP3 OH235454 9.632 1.517 1.116 0.5997 -0.3527 0.0008 +26944TIP3 H135455 9.570 1.590 1.118 -1.9395 -2.3915 0.1226 +26944TIP3 H235456 9.595 1.455 1.053 2.2954 -1.8668 0.4049 +26945TIP3 OH235457 4.838 5.264 21.190 0.2777 -0.2595 -0.4596 +26945TIP3 H135458 4.903 5.204 21.154 1.7184 1.0311 -0.0935 +26945TIP3 H235459 4.889 5.329 21.238 -1.3394 0.3930 0.4446 +26946TIP3 OH235460 6.431 8.821 20.876 0.0842 0.3421 0.3401 +26946TIP3 H135461 6.406 8.728 20.879 0.7701 0.0691 -1.1495 +26946TIP3 H235462 6.348 8.868 20.871 -0.2572 -0.3642 -1.4601 +26947TIP3 OH235463 1.980 4.828 21.278 0.0893 0.5176 0.4629 +26947TIP3 H135464 1.960 4.916 21.311 -2.4557 0.3194 -0.3629 +26947TIP3 H235465 1.915 4.771 21.318 -0.1836 -0.4708 -1.2754 +26948TIP3 OH235466 6.902 6.665 21.760 0.3256 -0.1647 -0.0215 +26948TIP3 H135467 6.865 6.632 21.842 -1.1570 0.9558 -0.1859 +26948TIP3 H235468 6.993 6.684 21.780 -0.5768 2.4976 2.1901 +26949TIP3 OH235469 9.955 3.689 3.103 -0.7546 -0.0939 -0.8530 +26949TIP3 H135470 9.942 3.619 3.167 -1.2610 1.7125 1.1741 +26949TIP3 H235471 10.005 3.649 3.033 -1.3577 -2.5568 0.0152 +26950TIP3 OH235472 10.409 3.411 2.563 0.2146 0.5485 -0.2041 +26950TIP3 H135473 10.461 3.332 2.582 0.5040 0.8663 0.3517 +26950TIP3 H235474 10.389 3.448 2.649 -2.0756 -0.2713 -0.3140 +26951TIP3 OH235475 1.519 0.659 0.532 0.3188 0.3028 0.5244 +26951TIP3 H135476 1.542 0.680 0.441 -0.3471 -1.4261 -0.0755 +26951TIP3 H235477 1.603 0.643 0.575 0.6445 1.2213 0.2540 +26952TIP3 OH235478 1.266 0.677 3.172 -0.2187 -0.0839 -0.2858 +26952TIP3 H135479 1.295 0.606 3.229 -2.0742 0.3829 1.3459 +26952TIP3 H235480 1.184 0.708 3.211 -1.5144 0.4185 -3.1038 +26953TIP3 OH235481 2.302 10.711 1.423 -0.3863 -0.2951 -0.2080 +26953TIP3 H135482 2.260 10.779 1.476 1.5162 0.8415 -0.0372 +26953TIP3 H235483 2.269 10.629 1.459 -0.6557 0.4882 1.4408 +26954TIP3 OH235484 7.235 1.445 0.847 0.4182 0.2555 -0.1771 +26954TIP3 H135485 7.180 1.514 0.884 -0.2829 0.1847 -1.0743 +26954TIP3 H235486 7.324 1.481 0.849 0.2345 0.6926 0.5020 +26955TIP3 OH235487 3.618 5.172 21.460 0.1061 0.6812 0.3529 +26955TIP3 H135488 3.582 5.221 21.386 1.6694 -0.9905 -1.6134 +26955TIP3 H235489 3.541 5.139 21.507 -1.0224 -0.8374 -2.3584 +26956TIP3 OH235490 9.905 4.211 19.778 -0.0488 -0.1321 0.1832 +26956TIP3 H135491 9.948 4.197 19.862 -1.2953 1.1266 1.0815 +26956TIP3 H235492 9.966 4.267 19.729 -0.0562 0.5581 0.9409 +26957TIP3 OH235493 -0.015 5.909 22.339 0.1815 0.2967 -0.3250 +26957TIP3 H135494 0.063 5.857 22.317 -0.0428 0.0311 -0.4937 +26957TIP3 H235495 0.020 5.995 22.362 0.5489 0.0997 -0.1278 +26958TIP3 OH235496 8.960 10.004 0.548 0.0740 0.3552 0.6893 +26958TIP3 H135497 9.013 10.083 0.543 1.2699 -0.5189 -1.7874 +26958TIP3 H235498 8.877 10.027 0.507 -0.3355 0.8228 1.7322 +26959TIP3 OH235499 6.090 9.764 2.230 0.0578 0.1168 -0.1442 +26959TIP3 H135500 6.085 9.858 2.213 -0.5395 0.2637 0.7609 +26959TIP3 H235501 6.174 9.752 2.274 -0.1759 0.3374 0.3675 +26960TIP3 OH235502 6.527 6.401 2.209 -0.8232 0.0998 -0.3361 +26960TIP3 H135503 6.468 6.470 2.240 2.5251 3.4069 -0.5303 +26960TIP3 H235504 6.567 6.438 2.130 3.4069 -0.5870 1.2188 +26961TIP3 OH235505 11.406 5.836 20.374 -0.2152 -0.0371 -0.1664 +26961TIP3 H135506 11.342 5.768 20.396 1.2193 -1.3366 0.2182 +26961TIP3 H235507 11.357 5.918 20.380 -1.5652 -0.8812 1.2404 +26962TIP3 OH235508 0.353 2.778 20.291 0.8623 -0.0570 0.1922 +26962TIP3 H135509 0.389 2.799 20.377 0.3400 0.6083 0.2599 +26962TIP3 H235510 0.375 2.686 20.277 0.2484 -0.4030 1.3911 +26963TIP3 OH235511 5.781 4.053 18.075 0.8154 0.5086 0.1379 +26963TIP3 H135512 5.778 4.148 18.086 -0.6548 0.5249 -0.1815 +26963TIP3 H235513 5.690 4.028 18.061 0.9248 -1.1875 2.0143 +26964TIP3 OH235514 8.161 1.848 3.867 -0.4190 -0.8113 0.9188 +26964TIP3 H135515 8.182 1.922 3.924 0.7809 1.0829 -1.7349 +26964TIP3 H235516 8.067 1.854 3.852 -0.1080 1.3581 -0.6177 +26965TIP3 OH235517 5.596 5.398 21.045 0.4219 -0.0047 -0.0148 +26965TIP3 H135518 5.641 5.321 21.011 0.4752 -0.2731 0.6392 +26965TIP3 H235519 5.626 5.471 20.990 1.6921 -0.1654 0.4162 +26966TIP3 OH235520 5.601 3.179 1.088 -0.2429 0.0155 0.2518 +26966TIP3 H135521 5.590 3.229 1.008 1.2707 1.2457 0.7489 +26966TIP3 H235522 5.684 3.131 1.075 -0.1676 -0.0480 0.9357 +26967TIP3 OH235523 11.442 10.120 0.802 -0.2384 -0.5588 -0.4186 +26967TIP3 H135524 11.494 10.083 0.731 0.3263 -1.6626 0.5359 +26967TIP3 H235525 11.508 10.156 0.863 -0.6714 -0.4644 -0.0008 +26968TIP3 OH235526 9.107 7.824 2.531 0.0656 0.7056 0.1904 +26968TIP3 H135527 9.069 7.803 2.446 0.1986 1.5888 -0.1047 +26968TIP3 H235528 9.096 7.919 2.539 2.4268 1.0764 -0.0549 +26969TIP3 OH235529 7.028 9.459 2.301 -0.1478 -0.1868 -0.8854 +26969TIP3 H135530 7.044 9.364 2.302 0.5692 -0.0794 -1.2281 +26969TIP3 H235531 7.116 9.497 2.297 -0.2819 0.5584 1.8316 +26970TIP3 OH235532 2.086 2.897 20.145 -0.0517 0.2379 -0.4121 +26970TIP3 H135533 2.096 2.865 20.235 -0.3277 0.4928 -0.2868 +26970TIP3 H235534 2.022 2.969 20.152 -0.8865 -0.4330 -0.9650 +26971TIP3 OH235535 4.639 2.385 2.431 -0.6128 0.1183 -0.4628 +26971TIP3 H135536 4.643 2.290 2.415 -1.7557 -0.1974 0.9330 +26971TIP3 H235537 4.729 2.410 2.450 -0.5641 -1.0646 1.0066 +26972TIP3 OH235538 4.793 10.020 1.046 0.7340 0.8544 -0.2521 +26972TIP3 H135539 4.769 10.112 1.042 -1.0963 0.3673 -2.2663 +26972TIP3 H235540 4.851 10.007 0.971 1.6693 0.5093 0.5083 +26973TIP3 OH235541 2.509 8.492 1.985 0.1070 0.2715 0.2127 +26973TIP3 H135542 2.461 8.410 1.973 0.1157 0.2498 0.3221 +26973TIP3 H235543 2.486 8.520 2.074 0.8231 -0.0764 0.5128 +26974TIP3 OH235544 5.762 7.104 2.963 -0.3223 -0.2033 -0.4626 +26974TIP3 H135545 5.712 7.028 2.935 -0.8555 0.5495 -1.6221 +26974TIP3 H235546 5.752 7.167 2.892 0.4289 0.8084 0.2989 +26975TIP3 OH235547 4.046 8.115 1.137 -0.0256 0.2970 0.1877 +26975TIP3 H135548 4.009 8.029 1.158 0.8188 -0.2483 -0.5167 +26975TIP3 H235549 3.989 8.177 1.183 0.0807 -0.6879 1.7238 +26976TIP3 OH235550 5.082 4.854 3.516 -0.4370 -0.1407 -0.2327 +26976TIP3 H135551 5.061 4.786 3.580 1.5526 -0.2343 0.3665 +26976TIP3 H235552 5.163 4.893 3.547 -0.2314 0.8672 -1.8864 +26977TIP3 OH235553 10.203 3.266 2.443 0.4699 0.2133 -0.4270 +26977TIP3 H135554 10.280 3.305 2.485 -0.2628 0.5056 0.6824 +26977TIP3 H235555 10.128 3.302 2.491 -0.3690 -0.0991 -1.4592 +26978TIP3 OH235556 8.163 6.300 19.530 -0.0280 0.5063 0.3851 +26978TIP3 H135557 8.177 6.384 19.486 -0.7002 0.8081 0.7374 +26978TIP3 H235558 8.087 6.315 19.587 -2.0119 -1.0784 -1.6315 +26979TIP3 OH235559 10.800 6.590 19.544 0.3924 -0.1768 0.7069 +26979TIP3 H135560 10.729 6.537 19.579 -0.7411 0.3750 -0.6580 +26979TIP3 H235561 10.759 6.674 19.521 1.2893 -0.1283 -0.8560 +26980TIP3 OH235562 2.753 2.487 1.347 0.3719 0.3487 -0.4617 +26980TIP3 H135563 2.774 2.454 1.260 -0.1978 -1.2230 -0.0408 +26980TIP3 H235564 2.716 2.574 1.331 -0.7744 -0.3537 -1.9055 +26981TIP3 OH235565 11.264 1.817 18.455 -0.5358 -0.1378 0.9830 +26981TIP3 H135566 11.250 1.788 18.545 0.3451 0.9981 1.5120 +26981TIP3 H235567 11.234 1.908 18.454 -0.3182 -0.0638 0.1796 +26982TIP3 OH235568 7.307 0.580 20.086 -0.3292 -0.2876 -0.2132 +26982TIP3 H135569 7.263 0.591 20.002 -0.6700 0.5483 0.0664 +26982TIP3 H235570 7.237 0.585 20.151 -0.0071 -0.4517 0.1534 +26983TIP3 OH235571 0.095 3.104 21.069 -0.0267 0.0707 -0.1710 +26983TIP3 H135572 0.106 3.194 21.038 -0.2457 -0.0551 -0.6087 +26983TIP3 H235573 0.068 3.055 20.992 -1.5218 -0.0665 0.4047 +26984TIP3 OH235574 4.288 2.590 0.891 0.7093 0.1447 -0.2146 +26984TIP3 H135575 4.221 2.538 0.846 -1.5125 -0.9658 3.8477 +26984TIP3 H235576 4.243 2.672 0.911 2.0569 1.1047 -0.9993 +26985TIP3 OH235577 6.108 8.238 20.690 -0.3112 -0.0686 -0.1112 +26985TIP3 H135578 6.044 8.197 20.747 -0.7256 -0.5994 -0.9271 +26985TIP3 H235579 6.086 8.331 20.691 -1.1220 -0.2452 -0.3934 +26986TIP3 OH235580 4.066 6.507 20.794 -0.1482 -0.4474 0.1925 +26986TIP3 H135581 4.146 6.454 20.791 0.5325 0.5315 0.6077 +26986TIP3 H235582 4.092 6.587 20.839 -0.7817 0.8995 -1.7328 +26987TIP3 OH235583 7.356 3.139 2.139 0.4437 0.6034 -0.1712 +26987TIP3 H135584 7.449 3.123 2.123 0.7480 1.3074 0.7692 +26987TIP3 H235585 7.329 3.196 2.066 0.2907 -0.9804 -1.4023 +26988TIP3 OH235586 9.140 5.489 0.802 -0.1828 0.4608 0.1460 +26988TIP3 H135587 9.061 5.529 0.840 -0.4141 3.0364 -2.6951 +26988TIP3 H235588 9.207 5.499 0.870 -2.2545 -2.4198 2.9175 +26989TIP3 OH235589 5.128 11.209 0.757 -0.4334 0.2200 0.0368 +26989TIP3 H135590 5.063 11.139 0.750 1.5687 -1.8165 0.4934 +26989TIP3 H235591 5.100 11.260 0.834 -1.5927 -0.4478 0.0873 +26990TIP3 OH235592 8.207 1.395 3.133 0.0528 0.5437 0.1720 +26990TIP3 H135593 8.167 1.378 3.218 1.4965 0.4733 0.8601 +26990TIP3 H235594 8.246 1.311 3.107 -1.1004 0.3305 -0.9849 +26991TIP3 OH235595 9.365 3.081 1.468 -0.9031 -0.0521 0.4289 +26991TIP3 H135596 9.435 3.141 1.492 1.3494 -1.1269 -2.7380 +26991TIP3 H235597 9.342 3.036 1.549 2.1091 0.3681 1.6360 +26992TIP3 OH235598 9.622 5.406 2.565 -0.2382 0.7507 0.6453 +26992TIP3 H135599 9.534 5.393 2.601 -0.1887 1.6568 1.1244 +26992TIP3 H235600 9.609 5.402 2.470 -0.5405 -0.6102 0.7225 +26993TIP3 OH235601 6.310 1.166 3.963 0.3377 0.7000 0.6186 +26993TIP3 H135602 6.234 1.109 3.975 0.3374 0.5549 -0.0493 +26993TIP3 H235603 6.336 1.190 4.052 -0.7938 1.1615 0.8414 +26994TIP3 OH235604 3.596 0.318 2.127 0.4182 -0.0907 -0.2447 +26994TIP3 H135605 3.549 0.402 2.131 0.7815 0.1391 -0.7686 +26994TIP3 H235606 3.628 0.313 2.037 -0.1336 -1.0857 -0.4047 +26995TIP3 OH235607 7.180 8.037 2.161 -0.0694 -0.4809 -0.2960 +26995TIP3 H135608 7.235 8.056 2.237 0.6830 0.2345 -0.9930 +26995TIP3 H235609 7.114 7.976 2.193 0.8962 -1.0526 0.6648 +26996TIP3 OH235610 5.919 8.182 2.243 0.4962 0.0313 0.5560 +26996TIP3 H135611 5.933 8.211 2.153 -0.2977 0.5398 0.5838 +26996TIP3 H235612 5.964 8.098 2.249 -0.8357 -0.8239 -0.8076 +26997TIP3 OH235613 11.202 9.814 19.284 -0.2360 -0.2565 0.8004 +26997TIP3 H135614 11.243 9.744 19.233 -0.8658 0.2163 -0.4105 +26997TIP3 H235615 11.114 9.781 19.304 -1.3954 0.9713 -1.7282 +26998TIP3 OH235616 5.255 2.560 4.440 -0.6710 0.0630 -0.5807 +26998TIP3 H135617 5.162 2.547 4.422 -1.0321 2.0790 -0.4038 +26998TIP3 H235618 5.270 2.653 4.425 1.1167 -0.0228 0.3580 +26999TIP3 OH235619 7.393 6.143 0.929 0.2473 0.0653 -0.0739 +26999TIP3 H135620 7.347 6.126 1.011 1.7063 -0.3728 0.6712 +26999TIP3 H235621 7.443 6.223 0.945 -0.3695 0.6533 -0.9503 +27000TIP3 OH235622 1.118 5.924 21.744 0.1698 -0.2156 0.0728 +27000TIP3 H135623 1.067 5.955 21.819 1.1945 1.2415 0.2195 +27000TIP3 H235624 1.189 5.988 21.736 1.4402 -1.6533 -0.6946 +27001TIP3 OH235625 5.327 7.732 1.164 -0.3701 0.3908 -0.2924 +27001TIP3 H135626 5.338 7.715 1.071 -1.3055 0.3803 -0.4095 +27001TIP3 H235627 5.354 7.651 1.207 0.9265 0.7018 -0.4894 +27002TIP3 OH235628 6.145 0.848 1.671 -0.5276 0.3311 0.2949 +27002TIP3 H135629 6.095 0.838 1.590 -1.1310 0.9521 0.5806 +27002TIP3 H235630 6.169 0.941 1.674 0.5221 0.0753 0.2436 +27003TIP3 OH235631 10.999 4.175 0.383 -0.4305 -0.6405 0.8356 +27003TIP3 H135632 11.094 4.166 0.376 -0.4305 -0.4569 0.6334 +27003TIP3 H235633 10.985 4.266 0.407 -0.6606 -0.1364 -1.0779 +27004TIP3 OH235634 3.799 8.203 4.433 0.4128 0.1959 0.8914 +27004TIP3 H135635 3.745 8.282 4.428 0.8969 0.4777 -0.5981 +27004TIP3 H235636 3.753 8.145 4.494 -1.1008 0.7778 0.3395 +27005TIP3 OH235637 3.768 2.509 3.066 0.3272 -0.3677 -0.8340 +27005TIP3 H135638 3.821 2.453 3.008 1.6240 0.6139 -0.6636 +27005TIP3 H235639 3.828 2.580 3.090 0.0335 -1.0446 2.2135 +27006TIP3 OH235640 9.122 2.443 2.261 0.4361 0.4045 -0.0041 +27006TIP3 H135641 9.202 2.392 2.276 0.4343 -0.4854 -2.4171 +27006TIP3 H235642 9.153 2.533 2.251 1.4258 -0.0861 -2.1737 +27007TIP3 OH235643 3.539 1.938 21.762 0.1622 0.5086 0.2679 +27007TIP3 H135644 3.552 1.844 21.746 2.3244 0.7970 0.1162 +27007TIP3 H235645 3.444 1.950 21.754 -0.2901 -1.8416 1.3246 +27008TIP3 OH235646 3.526 9.888 22.267 0.1690 0.2180 -0.2303 +27008TIP3 H135647 3.526 9.925 22.355 -1.4673 -0.2000 -0.0311 +27008TIP3 H235648 3.607 9.921 22.228 -0.4437 2.7413 0.4476 +27009TIP3 OH235649 7.845 3.417 2.194 0.3552 -0.1397 -0.4484 +27009TIP3 H135650 7.864 3.329 2.160 -1.0727 -0.4252 -0.5851 +27009TIP3 H235651 7.842 3.473 2.116 -2.6363 -0.7416 -0.8785 +27010TIP3 OH235652 9.457 9.119 1.995 0.2268 0.2397 0.2732 +27010TIP3 H135653 9.422 9.113 2.084 0.4448 -0.0614 0.3419 +27010TIP3 H235654 9.407 9.190 1.954 -1.1676 -0.8179 0.0476 +27011TIP3 OH235655 1.244 9.944 2.392 -0.4900 0.3193 0.0357 +27011TIP3 H135656 1.217 10.034 2.414 0.7443 1.0363 -1.2235 +27011TIP3 H235657 1.183 9.889 2.440 -0.1276 1.7899 2.3553 +27012TIP3 OH235658 0.013 10.133 0.510 0.0875 -0.1176 -0.1461 +27012TIP3 H135659 0.100 10.167 0.531 0.2221 -1.0793 0.9649 +27012TIP3 H235660 0.026 10.082 0.430 0.4013 0.2892 -0.3626 +27013TIP3 OH235661 6.835 5.697 2.335 -0.6267 0.0452 -0.1904 +27013TIP3 H135662 6.878 5.759 2.276 0.7842 -1.1543 -0.4610 +27013TIP3 H235663 6.828 5.745 2.418 -1.2731 1.2153 -0.8918 +27014TIP3 OH235664 11.506 6.615 20.858 -0.5595 0.4585 -0.1312 +27014TIP3 H135665 11.463 6.589 20.940 1.5786 -0.9374 0.6307 +27014TIP3 H235666 11.543 6.701 20.877 0.2840 -0.0354 0.5538 +27015TIP3 OH235667 4.767 1.431 20.842 0.2988 -0.1246 0.4446 +27015TIP3 H135668 4.796 1.385 20.764 -1.3364 -0.7760 0.1766 +27015TIP3 H235669 4.747 1.520 20.812 -0.6684 -0.4700 0.0111 +27016TIP3 OH235670 1.582 3.748 22.344 0.2879 -0.3779 -0.0833 +27016TIP3 H135671 1.506 3.786 22.387 -0.8553 -1.7509 -0.8093 +27016TIP3 H235672 1.613 3.681 22.406 1.1452 0.4107 0.3645 +27017TIP3 OH235673 3.729 8.523 1.441 -0.0053 0.4079 -0.3891 +27017TIP3 H135674 3.787 8.599 1.427 1.6505 -0.1233 2.6937 +27017TIP3 H235675 3.645 8.562 1.466 0.6410 1.2647 0.5476 +27018TIP3 OH235676 6.450 5.706 4.391 -0.8683 -0.2313 0.2487 +27018TIP3 H135677 6.410 5.757 4.461 0.8766 0.9520 0.4691 +27018TIP3 H235678 6.409 5.738 4.310 -1.3803 -0.0954 0.5612 +27019TIP3 OH235679 9.438 4.659 3.300 0.0777 0.2291 0.1059 +27019TIP3 H135680 9.413 4.567 3.292 0.2299 0.3623 -2.9589 +27019TIP3 H235681 9.360 4.707 3.272 0.3693 0.9910 0.5874 +27020TIP3 OH235682 4.480 8.456 0.797 0.2824 0.1033 -0.6114 +27020TIP3 H135683 4.488 8.547 0.824 -0.4577 0.0618 -0.2185 +27020TIP3 H235684 4.543 8.409 0.852 0.7659 0.3965 -0.9171 +27021TIP3 OH235685 6.137 3.045 0.930 0.0489 0.0008 -0.3716 +27021TIP3 H135686 6.176 3.045 1.018 0.9665 -1.3773 -0.7295 +27021TIP3 H235687 6.210 3.063 0.871 -0.0928 -1.2610 -0.9757 +27022TIP3 OH235688 6.629 4.096 20.856 -0.1662 0.0115 0.4987 +27022TIP3 H135689 6.590 4.165 20.911 -2.2282 -0.8553 0.2077 +27022TIP3 H235690 6.638 4.136 20.770 -2.5252 -0.3783 0.0079 +27023TIP3 OH235691 5.773 4.887 3.155 -0.1906 0.0441 0.2988 +27023TIP3 H135692 5.699 4.827 3.149 -0.7307 0.6796 0.5998 +27023TIP3 H235693 5.815 4.882 3.069 -1.6328 1.0269 -0.4895 +27024TIP3 OH235694 1.259 0.911 3.621 -0.2434 0.1313 0.0166 +27024TIP3 H135695 1.288 0.948 3.538 -0.4581 -0.5346 -0.3654 +27024TIP3 H235696 1.196 0.843 3.597 -1.8154 1.2378 0.8037 +27025TIP3 OH235697 4.747 4.831 3.716 -0.5171 -0.2152 -0.0731 +27025TIP3 H135698 4.657 4.849 3.745 -0.5482 0.4150 -0.5361 +27025TIP3 H235699 4.774 4.912 3.672 -0.4024 -1.0698 -1.6180 +27026TIP3 OH235700 2.252 3.470 2.894 0.3661 -0.0277 0.3094 +27026TIP3 H135701 2.233 3.431 2.979 0.9964 0.3123 0.6172 +27026TIP3 H235702 2.174 3.520 2.872 0.0136 -0.5062 0.4640 +27027TIP3 OH235703 9.118 2.631 2.812 -0.2317 -0.2552 -0.6826 +27027TIP3 H135704 9.211 2.622 2.831 -0.1342 2.0243 0.3161 +27027TIP3 H235705 9.108 2.599 2.722 2.1427 2.2222 -1.9928 +27028TIP3 OH235706 3.260 3.860 21.648 0.1985 0.6872 0.4094 +27028TIP3 H135707 3.205 3.801 21.598 2.9097 -1.1606 -0.6331 +27028TIP3 H235708 3.249 3.945 21.606 0.7476 -0.3725 -2.0199 +27029TIP3 OH235709 6.522 1.992 1.565 1.2009 0.0297 0.2100 +27029TIP3 H135710 6.506 2.065 1.505 0.2467 0.5637 1.0842 +27029TIP3 H235711 6.459 2.005 1.636 0.0974 -2.3752 -0.2359 +27030TIP3 OH235712 5.448 2.137 3.287 -0.2967 0.0458 0.0377 +27030TIP3 H135713 5.362 2.177 3.271 0.1289 0.9138 -0.1296 +27030TIP3 H235714 5.451 2.124 3.382 -0.8388 -0.5315 -0.0168 +27031TIP3 OH235715 8.415 8.153 1.264 0.3224 0.0672 0.0132 +27031TIP3 H135716 8.343 8.178 1.322 0.2074 1.2957 -0.6163 +27031TIP3 H235717 8.373 8.103 1.194 0.1742 0.2447 -0.0243 +27032TIP3 OH235718 5.572 7.648 21.137 -0.2094 0.1053 -0.1179 +27032TIP3 H135719 5.613 7.599 21.066 -0.6832 1.2127 -1.1951 +27032TIP3 H235720 5.550 7.733 21.098 -2.9787 -0.2089 0.5580 +27033TIP3 OH235721 5.545 1.424 21.279 -0.2512 0.1421 -0.4655 +27033TIP3 H135722 5.551 1.423 21.374 -0.5172 1.5863 -0.4231 +27033TIP3 H235723 5.455 1.449 21.260 -0.8746 -2.3161 -1.1350 +27034TIP3 OH235724 1.001 3.525 2.771 0.1757 0.2170 0.6187 +27034TIP3 H135725 0.912 3.494 2.754 1.0992 -2.1451 -0.4518 +27034TIP3 H235726 1.052 3.444 2.782 2.0782 1.5085 1.8938 +27035TIP3 OH235727 8.568 2.507 3.256 0.3357 -0.3706 -0.3576 +27035TIP3 H135728 8.505 2.437 3.272 -0.1350 0.1970 0.3547 +27035TIP3 H235729 8.519 2.570 3.203 1.1875 -1.2011 -2.2084 +27036TIP3 OH235730 2.341 10.405 3.901 0.2726 0.5615 0.0415 +27036TIP3 H135731 2.287 10.471 3.858 -0.2824 0.5367 0.6961 +27036TIP3 H235732 2.401 10.456 3.956 0.3194 0.5484 0.0033 +27037TIP3 OH235733 1.541 0.976 0.426 -0.0334 -0.0355 0.3251 +27037TIP3 H135734 1.505 0.906 0.372 0.3137 -0.5655 0.7630 +27037TIP3 H235735 1.465 1.028 0.452 -0.2704 -0.1215 -0.1756 +27038TIP3 OH235736 11.442 3.852 0.983 0.3499 0.4562 -0.7488 +27038TIP3 H135737 11.508 3.865 1.050 0.9569 1.7023 -1.5418 +27038TIP3 H235738 11.471 3.908 0.910 0.5520 -1.9851 -2.6627 +27039TIP3 OH235739 6.936 8.901 1.861 -0.6885 0.4193 -0.0139 +27039TIP3 H135740 6.928 8.913 1.766 1.3094 0.0213 -0.2761 +27039TIP3 H235741 7.028 8.880 1.875 -1.0628 -0.1273 1.9691 +27040TIP3 OH235742 9.984 7.290 1.582 -0.1364 0.6812 -0.0621 +27040TIP3 H135743 10.060 7.242 1.612 -1.4006 -0.7667 0.9759 +27040TIP3 H235744 10.004 7.313 1.491 0.8737 -1.0664 -0.3211 +27041TIP3 OH235745 7.812 3.608 19.519 -0.6362 1.0095 0.3830 +27041TIP3 H135746 7.868 3.540 19.557 0.6276 1.1784 -1.0602 +27041TIP3 H235747 7.726 3.568 19.513 0.3268 -0.9687 -1.5754 +27042TIP3 OH235748 6.301 3.898 2.644 0.2163 -0.0092 0.0735 +27042TIP3 H135749 6.312 3.809 2.677 1.4168 -0.1570 -0.6746 +27042TIP3 H235750 6.299 3.953 2.723 -1.7255 -0.7727 0.6118 +27043TIP3 OH235751 8.721 6.994 20.676 0.3091 0.1765 -0.1131 +27043TIP3 H135752 8.644 6.970 20.728 0.1502 0.6481 -0.1304 +27043TIP3 H235753 8.745 6.913 20.630 0.0667 -0.0747 0.2016 +27044TIP3 OH235754 6.165 10.226 20.632 -0.2610 0.1579 -1.1236 +27044TIP3 H135755 6.225 10.298 20.611 0.4449 -0.6511 -1.9502 +27044TIP3 H235756 6.077 10.263 20.619 0.0811 0.0578 -4.6404 +27045TIP3 OH235757 0.270 8.190 21.232 0.0527 0.2284 -0.5264 +27045TIP3 H135758 0.196 8.147 21.189 0.1478 -0.5785 0.0998 +27045TIP3 H235759 0.230 8.261 21.282 -0.6458 -1.6921 1.8023 +27046TIP3 OH235760 10.072 11.379 21.937 0.0633 0.0981 0.1964 +27046TIP3 H135761 10.008 11.349 21.873 0.2895 -1.1239 0.5179 +27046TIP3 H235762 10.111 11.457 21.898 -2.6515 1.7848 0.6437 +27047TIP3 OH235763 3.935 2.579 0.535 0.0299 -0.0320 -0.1376 +27047TIP3 H135764 3.857 2.557 0.484 1.4364 0.3320 -2.6054 +27047TIP3 H235765 3.909 2.655 0.587 -1.1729 0.2940 -1.1679 +27048TIP3 OH235766 7.256 8.892 0.815 -0.3916 -0.0273 -0.2145 +27048TIP3 H135767 7.253 8.840 0.895 -2.3276 -0.1858 -0.3499 +27048TIP3 H235768 7.253 8.828 0.744 3.4438 -0.0441 -0.5735 +27049TIP3 OH235769 4.818 0.178 21.691 -0.2139 0.4511 -0.4974 +27049TIP3 H135770 4.837 0.272 21.684 1.7222 0.0185 -1.7487 +27049TIP3 H235771 4.765 0.158 21.614 0.3445 0.3148 -0.8505 +27050TIP3 OH235772 7.018 8.423 1.065 0.1197 0.1382 0.1605 +27050TIP3 H135773 7.000 8.474 1.143 0.5478 -0.1929 0.4789 +27050TIP3 H235774 7.056 8.485 1.003 1.9423 -0.0546 1.0320 +27051TIP3 OH235775 5.226 9.667 20.344 -0.0783 -0.1971 0.7221 +27051TIP3 H135776 5.224 9.586 20.395 -2.3341 0.9540 2.6588 +27051TIP3 H235777 5.258 9.733 20.405 -3.7155 1.4124 1.1273 +27052TIP3 OH235778 1.466 1.262 1.815 0.7502 0.1876 0.0334 +27052TIP3 H135779 1.499 1.322 1.881 -0.9313 0.2823 0.8480 +27052TIP3 H235780 1.455 1.179 1.861 1.5314 -0.3348 -0.6828 +27053TIP3 OH235781 0.585 2.135 21.182 0.4839 0.6759 -0.0833 +27053TIP3 H135782 0.650 2.065 21.190 -0.3463 -0.0741 0.2695 +27053TIP3 H235783 0.531 2.108 21.108 1.2486 1.8750 -1.1130 +27054TIP3 OH235784 8.564 0.749 3.184 0.2545 -0.0797 0.0144 +27054TIP3 H135785 8.620 0.826 3.180 2.5041 -1.5873 0.5829 +27054TIP3 H235786 8.522 0.753 3.271 0.3468 0.4937 0.0311 +27055TIP3 OH235787 1.771 10.140 0.727 -0.3160 0.0775 -0.2681 +27055TIP3 H135788 1.813 10.144 0.641 -1.0570 -1.2083 -0.7106 +27055TIP3 H235789 1.683 10.109 0.709 0.2086 -2.4885 1.1298 +27056TIP3 OH235790 6.702 10.987 2.399 -0.1173 -0.1160 -0.4633 +27056TIP3 H135791 6.632 11.020 2.343 1.3052 1.7852 -1.2391 +27056TIP3 H235792 6.758 10.936 2.341 -0.2466 -0.6939 -0.0913 +27057TIP3 OH235793 7.660 11.513 20.145 -0.5471 -0.0880 -0.1065 +27057TIP3 H135794 7.752 11.509 20.117 -0.9575 -2.9479 -1.3728 +27057TIP3 H235795 7.640 11.606 20.146 1.4808 0.5215 -2.9388 +27058TIP3 OH235796 0.319 11.550 19.702 -0.4814 -0.1517 -0.3090 +27058TIP3 H135797 0.382 11.622 19.688 -0.0545 -0.6699 -1.1226 +27058TIP3 H235798 0.373 11.471 19.703 -0.9228 -0.4474 0.8299 +27059TIP3 OH235799 0.527 6.619 0.759 0.6888 0.2027 0.2997 +27059TIP3 H135800 0.541 6.665 0.842 0.9898 0.1793 0.2631 +27059TIP3 H235801 0.437 6.588 0.764 1.2123 -1.2685 1.3431 +27060TIP3 OH235802 4.357 0.834 20.637 -0.1379 -0.2400 1.0102 +27060TIP3 H135803 4.354 0.766 20.704 0.8213 -0.0542 1.2580 +27060TIP3 H235804 4.450 0.843 20.615 -0.3541 0.2671 0.2343 +27061TIP3 OH235805 3.870 3.356 3.052 -0.5501 0.4413 0.3424 +27061TIP3 H135806 3.856 3.299 3.127 -1.3319 -0.2653 -0.3163 +27061TIP3 H235807 3.821 3.436 3.073 2.6412 2.0461 2.4410 +27062TIP3 OH235808 2.780 9.981 1.265 0.6423 -0.3324 0.4030 +27062TIP3 H135809 2.820 10.055 1.220 0.5196 -1.0386 -0.8967 +27062TIP3 H235810 2.702 10.017 1.306 1.0428 0.4286 0.5146 +27063TIP3 OH235811 2.808 4.958 19.861 0.2320 -0.3918 0.3829 +27063TIP3 H135812 2.739 5.022 19.878 -0.3321 -0.9085 0.0698 +27063TIP3 H235813 2.811 4.949 19.766 1.5143 0.4584 0.3144 +27064TIP3 OH235814 11.111 4.782 4.249 0.5139 0.2443 0.4748 +27064TIP3 H135815 11.199 4.818 4.261 0.6234 0.8991 -1.8208 +27064TIP3 H235816 11.119 4.723 4.175 -1.0943 0.8025 -0.1976 +27065TIP3 OH235817 0.829 11.153 0.250 -0.0585 -0.0979 0.1631 +27065TIP3 H135818 0.856 11.065 0.224 -2.4546 -0.6606 -0.7229 +27065TIP3 H235819 0.815 11.146 0.345 1.5643 -0.1045 0.4326 +27066TIP3 OH235820 2.518 0.690 0.576 0.7885 0.4748 -0.1934 +27066TIP3 H135821 2.502 0.686 0.482 1.2790 -2.1003 -0.2197 +27066TIP3 H235822 2.432 0.675 0.615 0.7229 0.7626 -0.2235 +27067TIP3 OH235823 3.838 6.386 21.729 -0.0201 0.1660 -0.4631 +27067TIP3 H135824 3.807 6.474 21.749 -3.4077 -0.3061 -2.7013 +27067TIP3 H235825 3.807 6.332 21.801 2.0995 0.6974 0.9332 +27068TIP3 OH235826 2.399 5.686 2.757 0.2782 -0.6526 0.2840 +27068TIP3 H135827 2.338 5.628 2.804 0.6686 -0.9257 0.4585 +27068TIP3 H235828 2.468 5.705 2.821 -0.3571 0.8448 0.5762 +27069TIP3 OH235829 1.123 6.176 20.802 0.3886 0.0303 0.3460 +27069TIP3 H135830 1.169 6.096 20.776 -0.3643 -0.8261 1.5431 +27069TIP3 H235831 1.049 6.181 20.741 1.4099 0.8252 -0.8882 +27070TIP3 OH235832 9.644 8.746 0.934 0.1385 -0.0498 -0.1818 +27070TIP3 H135833 9.693 8.702 1.003 -0.5673 -0.8594 -0.1663 +27070TIP3 H235834 9.674 8.705 0.853 1.5096 1.4137 -0.4647 +27071TIP3 OH235835 3.749 8.893 19.434 0.2828 0.1367 -0.7804 +27071TIP3 H135836 3.840 8.890 19.465 -0.0524 -0.7524 0.1760 +27071TIP3 H235837 3.697 8.904 19.514 -0.5846 -1.7293 -1.0336 +27072TIP3 OH235838 3.397 3.380 19.550 0.6946 -0.1240 -0.4246 +27072TIP3 H135839 3.396 3.387 19.646 -1.2667 0.2991 -0.4131 +27072TIP3 H235840 3.402 3.471 19.520 -0.7331 -0.0925 -0.6566 +27073TIP3 OH235841 9.126 5.158 2.938 0.6115 0.2773 0.0775 +27073TIP3 H135842 9.173 5.220 2.994 0.3539 -0.6955 1.4273 +27073TIP3 H235843 9.034 5.176 2.955 0.5090 -1.4890 1.7495 +27074TIP3 OH235844 0.706 5.180 0.189 -0.4218 0.2571 -0.8633 +27074TIP3 H135845 0.796 5.163 0.160 -0.6285 -1.7776 -0.4873 +27074TIP3 H235846 0.710 5.265 0.233 1.9639 -1.0359 1.7223 +27075TIP3 OH235847 3.031 11.451 0.162 0.1553 -0.1705 0.2715 +27075TIP3 H135848 2.965 11.398 0.207 -0.6868 0.4016 -0.2556 +27075TIP3 H235849 3.107 11.451 0.220 -0.8379 0.3985 1.5900 +27076TIP3 OH235850 9.656 1.258 2.948 -0.3692 -0.3719 -0.1181 +27076TIP3 H135851 9.728 1.200 2.925 0.3983 0.3682 0.3575 +27076TIP3 H235852 9.657 1.326 2.881 -0.4814 -0.2462 0.0057 +27077TIP3 OH235853 11.173 7.458 2.265 0.3734 0.3419 -0.0035 +27077TIP3 H135854 11.258 7.414 2.261 -0.2426 -0.7719 -1.7174 +27077TIP3 H235855 11.193 7.549 2.243 1.1480 0.1063 -0.3364 +27078TIP3 OH235856 9.953 8.641 1.395 -0.0621 0.4007 0.2409 +27078TIP3 H135857 9.860 8.621 1.384 0.0880 -0.9428 1.2017 +27078TIP3 H235858 9.955 8.737 1.402 -1.4020 0.4383 0.4719 +27079TIP3 OH235859 7.171 10.631 22.217 -0.1992 -0.4922 0.3004 +27079TIP3 H135860 7.249 10.687 22.219 -0.5736 0.0956 -0.9752 +27079TIP3 H235861 7.170 10.596 22.128 -0.9742 -1.1088 0.5479 +27080TIP3 OH235862 9.465 10.257 3.852 -0.6618 -0.1254 0.3241 +27080TIP3 H135863 9.405 10.236 3.780 0.2003 0.5596 -0.6402 +27080TIP3 H235864 9.410 10.258 3.930 -1.8140 0.0182 -0.4584 +27081TIP3 OH235865 1.414 0.645 1.661 -0.4915 -0.2469 -0.0493 +27081TIP3 H135866 1.353 0.655 1.589 1.2393 -1.6481 -1.8149 +27081TIP3 H235867 1.493 0.691 1.634 -0.3856 0.7610 1.7811 +27082TIP3 OH235868 8.379 0.528 21.400 0.4602 -0.3624 0.1917 +27082TIP3 H135869 8.407 0.540 21.309 -0.3546 -0.7524 -0.1233 +27082TIP3 H235870 8.286 0.508 21.394 -0.0317 1.3898 1.2430 +27083TIP3 OH235871 2.848 3.603 3.909 -0.1704 -0.6506 -0.3683 +27083TIP3 H135872 2.851 3.530 3.971 0.3150 1.9893 3.0234 +27083TIP3 H235873 2.914 3.582 3.844 1.4200 -2.3293 1.6461 +27084TIP3 OH235874 4.236 4.152 1.343 0.0907 0.2041 -0.2485 +27084TIP3 H135875 4.329 4.147 1.322 0.2021 0.9391 0.0346 +27084TIP3 H235876 4.226 4.099 1.421 0.7627 2.1246 1.2220 +27085TIP3 OH235877 6.062 9.648 1.933 0.3828 0.2370 -0.0534 +27085TIP3 H135878 5.987 9.588 1.936 1.4712 -1.1829 2.5692 +27085TIP3 H235879 6.064 9.688 2.020 0.7506 2.8418 -1.1762 +27086TIP3 OH235880 9.547 -0.012 18.840 0.5559 -0.5999 -0.0588 +27086TIP3 H135881 9.616 0.036 18.887 0.4400 -1.2314 0.7883 +27086TIP3 H235882 9.465 0.023 18.876 0.4653 -1.1045 0.2286 +27087TIP3 OH235883 11.584 10.353 0.059 0.5249 0.0846 -0.1620 +27087TIP3 H135884 11.555 10.286 -0.003 -1.0095 -1.4304 2.0357 +27087TIP3 H235885 11.540 10.433 0.031 -2.0656 -1.0924 0.2122 +27088TIP3 OH235886 10.451 5.460 2.436 -0.4412 -0.0796 -0.4422 +27088TIP3 H135887 10.465 5.371 2.469 1.5231 0.5316 0.4865 +27088TIP3 H235888 10.533 5.484 2.395 -0.4659 1.7776 0.4803 +27089TIP3 OH235889 2.125 4.657 1.700 -0.3921 -0.2021 0.1064 +27089TIP3 H135890 2.049 4.598 1.703 2.1813 -3.8615 -0.4167 +27089TIP3 H235891 2.135 4.679 1.608 0.2560 -1.2740 -0.0845 +27090TIP3 OH235892 5.999 2.542 20.715 -0.3784 0.3797 0.2703 +27090TIP3 H135893 5.913 2.513 20.685 0.0633 -0.1642 -0.4983 +27090TIP3 H235894 6.033 2.469 20.767 -0.4632 0.6772 0.7515 +27091TIP3 OH235895 8.105 10.359 2.227 -0.4359 -0.1812 -0.4115 +27091TIP3 H135896 8.168 10.404 2.283 -0.6824 1.6908 -1.5405 +27091TIP3 H235897 8.139 10.270 2.217 0.1671 -0.2408 1.7854 +27092TIP3 OH235898 7.345 3.661 3.709 -0.1251 -0.3392 1.1296 +27092TIP3 H135899 7.405 3.596 3.673 -0.5371 -0.3680 0.4706 +27092TIP3 H235900 7.259 3.635 3.676 -0.1703 1.0925 0.0428 +27093TIP3 OH235901 4.082 2.565 1.481 -0.6889 -0.3863 0.3711 +27093TIP3 H135902 4.094 2.566 1.576 -1.7862 3.0592 0.6096 +27093TIP3 H235903 4.160 2.607 1.446 -0.2271 -1.7594 -0.3086 +27094TIP3 OH235904 10.329 2.000 3.018 -0.2213 -0.1170 0.0695 +27094TIP3 H135905 10.278 2.080 3.005 -0.9402 -0.2761 1.6516 +27094TIP3 H235906 10.314 1.977 3.110 1.1420 -1.2689 0.0352 +27095TIP3 OH235907 9.149 4.714 3.290 -0.2469 0.0273 0.2056 +27095TIP3 H135908 9.054 4.712 3.284 -0.3794 -1.6210 2.0129 +27095TIP3 H235909 9.169 4.799 3.328 -1.0447 0.1590 0.3429 +27096TIP3 OH235910 10.132 9.014 19.694 0.4731 0.0235 -0.3503 +27096TIP3 H135911 10.056 8.977 19.738 0.4751 -0.4894 -0.7658 +27096TIP3 H235912 10.158 9.089 19.748 -1.0666 0.9538 -0.8533 +27097TIP3 OH235913 10.605 5.093 3.966 -0.0667 -0.0966 -0.3338 +27097TIP3 H135914 10.684 5.063 4.011 0.0260 -1.0025 -1.0792 +27097TIP3 H235915 10.533 5.067 4.024 -0.0239 -2.2331 -1.1561 +27098TIP3 OH235916 8.718 8.098 20.163 -0.1986 0.2643 -0.0434 +27098TIP3 H135917 8.757 8.055 20.087 -0.4823 -0.6203 0.3047 +27098TIP3 H235918 8.630 8.123 20.134 -0.3983 -0.2966 0.0610 +27099TIP3 OH235919 3.179 11.405 0.417 -0.0420 -0.5111 0.4505 +27099TIP3 H135920 3.150 11.336 0.476 0.7879 -1.3350 -0.0768 +27099TIP3 H235921 3.254 11.444 0.461 -0.7578 0.3560 0.9398 +27100TIP3 OH235922 5.156 2.617 2.433 0.1436 0.3756 0.0919 +27100TIP3 H135923 5.118 2.703 2.419 -0.1963 -0.0532 -1.9969 +27100TIP3 H235924 5.233 2.615 2.377 -0.4346 -1.0011 -0.7196 +27101TIP3 OH235925 10.728 9.299 1.931 0.3411 -0.6552 0.2576 +27101TIP3 H135926 10.668 9.269 1.999 -0.8809 0.0539 -0.4673 +27101TIP3 H235927 10.803 9.334 1.979 -0.7199 0.3052 1.2811 +27102TIP3 OH235928 2.079 4.358 1.523 0.4903 0.6123 -0.1063 +27102TIP3 H135929 2.131 4.428 1.484 1.1397 0.1313 -0.1336 +27102TIP3 H235930 1.991 4.394 1.529 0.8644 1.5247 0.1311 +27103TIP3 OH235931 6.698 7.781 20.695 -1.0866 -0.3114 -0.0302 +27103TIP3 H135932 6.736 7.771 20.608 0.7591 2.0536 0.4135 +27103TIP3 H235933 6.689 7.691 20.727 2.0331 -1.1392 -1.1264 +27104TIP3 OH235934 10.863 5.811 0.695 0.5992 -0.1334 -0.6920 +27104TIP3 H135935 10.830 5.893 0.657 0.1446 -0.4133 -0.9074 +27104TIP3 H235936 10.954 5.807 0.666 1.1933 1.2089 0.8354 +27105TIP3 OH235937 3.117 1.068 2.718 -0.6536 0.1141 0.0977 +27105TIP3 H135938 3.049 1.096 2.780 -0.1704 1.0952 0.1990 +27105TIP3 H235939 3.176 1.013 2.770 -0.5551 0.4793 0.3728 +27106TIP3 OH235940 8.495 6.310 1.387 0.4245 0.4993 -0.7225 +27106TIP3 H135941 8.493 6.229 1.437 -0.5871 1.1427 0.3508 +27106TIP3 H235942 8.527 6.285 1.301 0.4131 -0.9795 -0.3220 +27107TIP3 OH235943 6.616 5.177 0.850 -0.2751 -0.0165 -0.4014 +27107TIP3 H135944 6.669 5.106 0.885 -1.7794 -1.4391 -0.9005 +27107TIP3 H235945 6.609 5.240 0.922 -0.3479 -1.2012 0.6483 +27108TIP3 OH235946 5.403 6.884 19.900 0.1989 -0.3610 0.0578 +27108TIP3 H135947 5.384 6.804 19.948 0.4939 -0.1014 0.6298 +27108TIP3 H235948 5.327 6.941 19.917 0.5373 -0.0765 0.6592 +27109TIP3 OH235949 4.098 7.386 21.133 0.2941 -0.4061 -0.2386 +27109TIP3 H135950 4.095 7.342 21.218 0.1015 0.1387 0.0408 +27109TIP3 H235951 4.169 7.342 21.086 -0.4378 -1.5765 -0.2888 +27110TIP3 OH235952 11.075 5.537 3.177 0.7300 0.5526 -0.0837 +27110TIP3 H135953 10.990 5.529 3.219 -0.8460 1.8329 -2.7787 +27110TIP3 H235954 11.118 5.611 3.221 0.2508 0.2305 0.9386 +27111TIP3 OH235955 7.909 4.847 2.017 0.1088 -0.2879 -0.0727 +27111TIP3 H135956 7.970 4.910 1.979 0.5777 -0.3043 0.6429 +27111TIP3 H235957 7.965 4.773 2.043 -0.5570 -1.5797 -2.0451 +27112TIP3 OH235958 10.692 1.719 22.325 -0.5114 -0.1856 -0.5535 +27112TIP3 H135959 10.777 1.713 22.282 -0.6702 -3.2692 -0.6711 +27112TIP3 H235960 10.629 1.725 22.253 -0.5095 -0.5938 -0.5944 +27113TIP3 OH235961 6.418 7.818 20.564 -0.6008 -0.7952 -0.1581 +27113TIP3 H135962 6.508 7.847 20.575 -0.7748 0.0289 -0.7528 +27113TIP3 H235963 6.370 7.862 20.635 -0.2823 -2.5837 1.2234 +27114TIP3 OH235964 5.305 3.945 21.607 0.3721 -0.5569 -0.0029 +27114TIP3 H135965 5.333 4.019 21.661 -0.6612 -1.2562 1.5474 +27114TIP3 H235966 5.281 3.877 21.669 1.7315 -2.4113 -1.3834 +27115TIP3 OH235967 11.097 7.470 20.779 -0.2656 0.4315 0.6203 +27115TIP3 H135968 11.040 7.547 20.774 1.1477 1.5585 1.2220 +27115TIP3 H235969 11.175 7.496 20.731 0.3861 -0.5092 1.1506 +27116TIP3 OH235970 8.356 5.155 20.653 0.1609 -0.5762 0.2260 +27116TIP3 H135971 8.386 5.109 20.730 -0.5259 0.4502 1.1393 +27116TIP3 H235972 8.330 5.242 20.685 -0.8864 -0.3938 -1.0120 +27117TIP3 OH235973 5.136 6.303 3.076 -0.6079 -0.1114 -0.3190 +27117TIP3 H135974 5.225 6.334 3.061 -0.3219 0.5124 2.2444 +27117TIP3 H235975 5.147 6.212 3.104 -0.7916 -0.0781 -0.1349 +27118TIP3 OH235976 9.268 6.608 0.486 0.0087 -0.6015 0.4290 +27118TIP3 H135977 9.330 6.536 0.499 -1.8570 -2.2613 0.4741 +27118TIP3 H235978 9.315 6.686 0.518 2.2907 -1.6601 -0.1406 +27119TIP3 OH235979 9.502 9.105 19.306 0.3607 0.2586 0.2043 +27119TIP3 H135980 9.562 9.103 19.232 -0.2716 -0.8685 -0.3057 +27119TIP3 H235981 9.552 9.069 19.379 0.6330 0.2856 0.0304 +27120TIP3 OH235982 7.427 0.388 0.374 -0.3606 0.1965 -0.3803 +27120TIP3 H135983 7.456 0.453 0.438 -1.5120 -0.0434 0.4133 +27120TIP3 H235984 7.477 0.309 0.396 -0.2067 0.3258 -0.2615 +27121TIP3 OH235985 7.473 1.363 2.637 0.0489 -0.2310 0.3270 +27121TIP3 H135986 7.418 1.392 2.710 0.9567 1.3361 0.4343 +27121TIP3 H235987 7.422 1.294 2.595 -3.0110 2.3901 -0.7574 +27122TIP3 OH235988 1.541 6.960 2.358 -0.0873 -0.1317 -0.3559 +27122TIP3 H135989 1.618 6.983 2.306 0.7928 -2.8648 -0.4261 +27122TIP3 H235990 1.552 6.867 2.378 -2.3636 -0.1267 1.4151 +27123TIP3 OH235991 8.341 4.126 2.402 -0.0364 -0.3466 0.1938 +27123TIP3 H135992 8.360 4.034 2.415 3.2394 -0.2048 -2.4230 +27123TIP3 H235993 8.394 4.172 2.467 -2.0915 -0.1948 1.8782 +27124TIP3 OH235994 11.348 1.772 21.099 -0.3786 -0.6272 0.1628 +27124TIP3 H135995 11.261 1.783 21.060 -0.3900 -0.9552 0.0917 +27124TIP3 H235996 11.341 1.691 21.150 -0.2922 -0.3361 0.6490 +27125TIP3 OH235997 6.013 9.262 0.866 0.0989 -0.5232 -0.0162 +27125TIP3 H135998 6.060 9.345 0.878 0.8519 -0.8192 -0.8271 +27125TIP3 H235999 5.969 9.273 0.781 0.5055 -1.0827 -0.3049 +27126TIP3 OH236000 10.067 4.044 1.812 0.3897 0.0158 0.3826 +27126TIP3 H136001 10.152 4.005 1.833 1.3625 1.8271 -0.0051 +27126TIP3 H236002 10.069 4.130 1.854 -0.5270 0.8126 -1.1255 +27127TIP3 OH236003 10.448 7.349 20.861 -0.7407 0.7155 -0.4417 +27127TIP3 H136004 10.509 7.301 20.917 -1.7779 -1.4754 -1.0859 +27127TIP3 H236005 10.499 7.371 20.783 0.2877 2.4795 0.6538 +27128TIP3 OH236006 3.586 6.857 22.111 -0.3018 0.2626 0.4743 +27128TIP3 H136007 3.553 6.768 22.097 0.3189 -0.0006 0.6529 +27128TIP3 H236008 3.677 6.854 22.080 0.2143 0.4194 1.8695 +27129TIP3 OH236009 3.247 6.966 0.677 -0.2715 0.2008 0.1416 +27129TIP3 H136010 3.267 6.985 0.585 -0.3037 -3.9184 -0.8939 +27129TIP3 H236011 3.152 6.960 0.680 -0.1928 -2.1664 -0.2680 +27130TIP3 OH236012 10.850 2.760 1.372 -0.0121 0.6295 -0.4617 +27130TIP3 H136013 10.808 2.806 1.299 -1.1319 0.9493 0.3565 +27130TIP3 H236014 10.836 2.817 1.448 0.3931 -0.0908 0.1749 +27131TIP3 OH236015 11.082 9.830 20.944 -0.2173 0.0235 -0.2086 +27131TIP3 H136016 11.080 9.915 20.989 1.2111 -0.9600 1.8554 +27131TIP3 H236017 11.082 9.853 20.851 -0.8644 2.2396 0.2679 +27132TIP3 OH236018 0.590 4.623 3.694 0.1307 -0.3686 -0.3595 +27132TIP3 H136019 0.639 4.578 3.763 -0.2614 -0.5630 -0.2064 +27132TIP3 H236020 0.631 4.593 3.613 -0.8205 -1.8789 -0.3220 +27133TIP3 OH236021 3.760 3.445 1.805 0.3571 -0.4206 -0.0489 +27133TIP3 H136022 3.694 3.431 1.737 0.0482 1.2672 -0.1479 +27133TIP3 H236023 3.739 3.381 1.873 -2.3727 1.0338 0.6172 +27134TIP3 OH236024 11.598 5.413 1.630 0.4806 -0.2212 -0.2221 +27134TIP3 H136025 11.503 5.416 1.615 0.5800 -0.0572 -0.8676 +27134TIP3 H236026 11.636 5.414 1.542 1.1827 2.9288 0.0211 +27135TIP3 OH236027 4.090 10.799 21.394 0.0120 0.1966 -0.1592 +27135TIP3 H136028 4.046 10.720 21.364 -0.2724 0.5286 -0.6163 +27135TIP3 H236029 4.183 10.778 21.389 -0.0192 0.2854 -1.3970 +27136TIP3 OH236030 7.609 4.378 21.104 -0.3205 0.2916 -0.1826 +27136TIP3 H136031 7.515 4.373 21.119 -0.0820 -1.0858 1.0352 +27136TIP3 H236032 7.628 4.471 21.099 -1.6676 0.5942 0.1169 +27137TIP3 OH236033 8.615 7.349 0.555 0.4234 -0.0962 0.0046 +27137TIP3 H136034 8.597 7.430 0.508 -0.2191 0.0020 0.4055 +27137TIP3 H236035 8.529 7.317 0.582 0.8220 0.8118 2.7042 +27138TIP3 OH236036 11.313 4.795 2.806 0.0097 0.1258 -0.3543 +27138TIP3 H136037 11.380 4.812 2.740 -0.6692 -1.5771 -1.5334 +27138TIP3 H236038 11.245 4.747 2.760 -2.0147 1.6917 0.8378 +27139TIP3 OH236039 5.546 1.265 0.800 0.5021 -0.2402 -0.3718 +27139TIP3 H136040 5.490 1.201 0.755 0.9579 -0.4044 -0.7099 +27139TIP3 H236041 5.588 1.313 0.729 -0.0727 0.6474 -0.1195 +27140TIP3 OH236042 0.141 9.676 1.423 0.1836 0.3739 -0.4540 +27140TIP3 H136043 0.147 9.716 1.510 1.8038 1.3885 -0.9872 +27140TIP3 H236044 0.053 9.639 1.419 0.6120 -1.1938 2.2390 +27141TIP3 OH236045 8.247 5.383 20.742 0.0303 0.2413 0.2123 +27141TIP3 H136046 8.292 5.466 20.727 0.7827 0.5001 3.3003 +27141TIP3 H236047 8.174 5.405 20.800 -0.9326 -0.9945 -0.4764 +27142TIP3 OH236048 2.382 11.001 21.908 0.0852 -0.6194 -0.3274 +27142TIP3 H136049 2.449 10.989 21.841 -0.2969 -0.2522 -0.7835 +27142TIP3 H236050 2.431 11.021 21.988 0.4839 1.0157 -0.9483 +27143TIP3 OH236051 8.824 10.706 2.905 -0.6234 0.2035 0.7449 +27143TIP3 H136052 8.763 10.633 2.893 1.2632 -1.1595 -1.3996 +27143TIP3 H236053 8.869 10.686 2.987 0.3239 -1.4905 -0.1205 +27144TIP3 OH236054 6.966 7.346 0.881 0.3961 -0.1533 0.0158 +27144TIP3 H136055 6.991 7.432 0.913 -0.4410 0.2490 -0.3882 +27144TIP3 H236056 6.874 7.355 0.855 0.7442 -0.7145 -1.5519 +27145TIP3 OH236057 6.655 1.294 2.744 -0.1136 -0.5220 0.2123 +27145TIP3 H136058 6.672 1.225 2.681 1.4896 -1.1903 1.2950 +27145TIP3 H236059 6.737 1.343 2.749 -0.1015 -0.6452 1.9296 +27146TIP3 OH236060 3.234 1.683 22.107 0.3784 0.2880 0.1678 +27146TIP3 H136061 3.220 1.592 22.133 -1.0901 0.6387 0.7203 +27146TIP3 H236062 3.251 1.678 22.013 0.0767 -0.5520 0.1477 +27147TIP3 OH236063 1.543 8.830 1.829 -0.1457 0.5532 -0.3552 +27147TIP3 H136064 1.623 8.881 1.816 -0.6964 0.9683 -2.5547 +27147TIP3 H236065 1.570 8.739 1.821 0.2238 0.6650 -0.3866 +27148TIP3 OH236066 4.585 1.970 20.749 -0.0515 -0.2457 0.0175 +27148TIP3 H136067 4.518 2.037 20.759 1.4947 1.2824 0.6773 +27148TIP3 H236068 4.665 2.019 20.728 0.6274 -2.0730 -2.1292 +27149TIP3 OH236069 4.470 4.512 21.250 0.1338 0.2004 -0.1931 +27149TIP3 H136070 4.541 4.512 21.314 0.9447 -0.9089 -1.0326 +27149TIP3 H236071 4.401 4.564 21.290 1.2951 1.0397 0.7971 +27150TIP3 OH236072 5.236 2.429 19.800 -0.4128 0.7055 -0.0235 +27150TIP3 H136073 5.255 2.348 19.849 0.0465 1.3397 0.8881 +27150TIP3 H236074 5.258 2.499 19.862 -0.8973 1.5264 -0.7697 +27151TIP3 OH236075 7.415 11.458 1.623 0.2149 -0.0166 -0.2223 +27151TIP3 H136076 7.395 11.387 1.684 -0.2844 -0.4126 -0.8440 +27151TIP3 H236077 7.418 11.537 1.678 1.4818 -0.6000 0.5860 +27152TIP3 OH236078 3.724 1.176 0.558 0.1548 -0.5017 -0.1241 +27152TIP3 H136079 3.650 1.154 0.615 2.0401 1.5543 3.4658 +27152TIP3 H236080 3.784 1.102 0.568 0.2083 -0.4333 0.0699 +27153TIP3 OH236081 2.387 6.194 3.246 0.4686 0.2980 -0.3701 +27153TIP3 H136082 2.346 6.191 3.159 0.3869 1.2927 -0.3823 +27153TIP3 H236083 2.459 6.256 3.236 0.5362 0.3185 0.2460 +27154TIP3 OH236084 4.732 3.964 21.930 -0.0773 0.2136 -0.1038 +27154TIP3 H136085 4.806 4.025 21.931 -0.1745 0.3336 -0.1590 +27154TIP3 H236086 4.770 3.880 21.956 0.7754 -0.5384 -3.3140 +27155TIP3 OH236087 7.712 10.599 0.519 0.4324 0.4010 0.2017 +27155TIP3 H136088 7.781 10.558 0.466 -1.4302 -2.8923 0.0550 +27155TIP3 H236089 7.658 10.645 0.455 1.2427 1.1831 0.0495 +27156TIP3 OH236090 1.704 4.011 3.241 0.0926 0.2000 0.2014 +27156TIP3 H136091 1.726 3.919 3.255 -0.7730 -0.2357 -1.0923 +27156TIP3 H236092 1.755 4.059 3.307 1.3838 -1.1065 0.1940 +27157TIP3 OH236093 6.670 1.432 20.423 -0.6703 -0.5692 0.3592 +27157TIP3 H136094 6.646 1.343 20.447 0.0493 -0.8923 -0.0659 +27157TIP3 H236095 6.760 1.442 20.455 -1.1860 0.4529 1.5380 +27158TIP3 OH236096 0.552 0.384 3.525 0.3286 -0.5023 0.3670 +27158TIP3 H136097 0.536 0.432 3.444 4.4225 0.6960 0.0340 +27158TIP3 H236098 0.528 0.294 3.505 1.1866 -0.2444 -2.1996 +27159TIP3 OH236099 8.355 4.387 2.704 -0.1032 0.0769 0.3134 +27159TIP3 H136100 8.282 4.428 2.657 0.1684 -0.0041 -0.1948 +27159TIP3 H236101 8.421 4.373 2.636 0.2224 -0.2266 0.6915 +27160TIP3 OH236102 6.140 10.825 0.797 0.1913 -0.0019 0.2771 +27160TIP3 H136103 6.156 10.859 0.885 0.4267 0.4611 0.0587 +27160TIP3 H236104 6.142 10.902 0.741 -0.4840 -0.2261 -0.0655 +27161TIP3 OH236105 6.473 6.140 2.117 -0.3975 0.0407 0.5455 +27161TIP3 H136106 6.483 6.222 2.166 -2.0879 -0.2687 1.5056 +27161TIP3 H236107 6.557 6.129 2.072 1.2039 0.4788 3.1857 +27162TIP3 OH236108 7.611 4.735 19.774 0.1689 -0.3191 -0.7303 +27162TIP3 H136109 7.701 4.767 19.765 0.8512 -1.9381 0.0417 +27162TIP3 H236110 7.615 4.671 19.844 -1.3980 -1.1483 -1.3507 +27163TIP3 OH236111 9.550 9.004 20.150 0.1072 0.3575 0.2788 +27163TIP3 H136112 9.631 8.957 20.171 0.7770 1.1811 -0.3536 +27163TIP3 H236113 9.502 8.945 20.093 1.0655 0.5359 -0.7394 +27164TIP3 OH236114 3.954 11.250 21.186 0.2384 0.1081 -0.2056 +27164TIP3 H136115 3.877 11.221 21.138 -0.1628 2.5674 -1.2259 +27164TIP3 H236116 4.016 11.178 21.179 -1.1239 -1.0115 -1.3470 +27165TIP3 OH236117 9.946 6.875 1.643 -0.4281 -0.2659 -0.0359 +27165TIP3 H136118 10.038 6.869 1.668 0.1901 0.4307 -1.9833 +27165TIP3 H236119 9.925 6.787 1.611 -0.6109 -0.5697 0.8911 +27166TIP3 OH236120 8.819 3.265 21.881 0.7123 -0.4479 -0.2051 +27166TIP3 H136121 8.887 3.217 21.928 -0.4640 -0.7090 1.3116 +27166TIP3 H236122 8.829 3.239 21.789 2.1446 -1.0681 0.1102 +27167TIP3 OH236123 11.612 1.909 20.071 -0.4322 -0.6197 -0.2258 +27167TIP3 H136124 11.553 1.948 20.006 -0.9777 -2.2369 -0.7451 +27167TIP3 H236125 11.555 1.857 20.127 0.2204 -0.3214 0.7346 +27168TIP3 OH236126 5.007 8.144 21.958 0.6892 0.2534 0.0798 +27168TIP3 H136127 4.919 8.124 21.927 -0.4249 1.2956 2.3604 +27168TIP3 H236128 5.039 8.062 21.995 -1.8428 1.0014 4.7344 +27169TIP3 OH236129 0.744 9.838 1.972 -0.1196 -0.1686 -0.5115 +27169TIP3 H136130 0.678 9.771 1.950 0.1199 -0.3773 -0.5954 +27169TIP3 H236131 0.828 9.793 1.961 0.0578 -1.1115 3.2781 +27170TIP3 OH236132 0.887 10.358 0.388 -0.8723 0.2758 0.5104 +27170TIP3 H136133 0.858 10.269 0.368 0.9790 0.1127 -2.0566 +27170TIP3 H236134 0.868 10.408 0.308 -2.1143 2.3091 1.9800 +27171TIP3 OH236135 2.292 2.306 19.817 0.1135 0.3504 0.3397 +27171TIP3 H136136 2.217 2.253 19.844 0.1833 0.3079 0.4543 +27171TIP3 H236137 2.368 2.250 19.834 0.1137 0.0431 -0.6359 +27172TIP3 OH236138 5.784 7.908 1.910 0.2642 -0.6515 -0.3756 +27172TIP3 H136139 5.712 7.930 1.852 -0.3711 -0.2988 0.5239 +27172TIP3 H236140 5.771 7.816 1.933 1.0055 -1.0436 -1.4544 +27173TIP3 OH236141 5.481 0.975 19.748 -0.2988 -0.3104 -0.1639 +27173TIP3 H136142 5.486 0.908 19.816 1.8426 0.0762 0.1384 +27173TIP3 H236143 5.556 0.956 19.690 -1.2073 0.2560 -1.5743 +27174TIP3 OH236144 0.450 4.162 0.941 0.4522 0.3758 -0.2879 +27174TIP3 H136145 0.530 4.108 0.939 1.7882 2.2043 0.7886 +27174TIP3 H236146 0.379 4.098 0.941 1.7754 -1.3291 -3.1997 +27175TIP3 OH236147 2.014 1.791 19.025 0.4427 -0.3112 0.5012 +27175TIP3 H136148 2.083 1.762 18.964 1.8950 0.9267 1.4654 +27175TIP3 H236149 2.061 1.810 19.106 -0.7392 2.2663 0.6764 +27176TIP3 OH236150 8.457 6.695 20.716 -0.0397 -0.3400 0.0028 +27176TIP3 H136151 8.423 6.627 20.773 1.1103 -1.6840 -0.8467 +27176TIP3 H236152 8.447 6.659 20.628 -1.2570 1.4470 -0.6526 +27177TIP3 OH236153 7.248 7.862 3.443 0.1350 0.3922 -0.2110 +27177TIP3 H136154 7.287 7.891 3.525 1.2623 -0.0092 -0.5940 +27177TIP3 H236155 7.288 7.916 3.376 -0.0742 0.0733 -0.6010 +27178TIP3 OH236156 9.935 5.541 19.687 0.2451 -0.2681 -0.9108 +27178TIP3 H136157 9.996 5.475 19.719 -2.1003 -1.1190 2.4104 +27178TIP3 H236158 9.962 5.559 19.597 5.8639 0.1394 0.5082 +27179TIP3 OH236159 8.844 8.055 21.556 0.1335 0.3441 -0.2846 +27179TIP3 H136160 8.841 7.969 21.597 -0.5257 -0.2128 -1.4555 +27179TIP3 H236161 8.759 8.064 21.513 0.0128 1.7820 0.1968 +27180TIP3 OH236162 3.788 2.553 21.011 0.1080 0.0217 -0.3999 +27180TIP3 H136163 3.873 2.586 20.982 -0.1762 1.2057 0.0620 +27180TIP3 H236164 3.788 2.461 20.985 0.9834 0.3397 -1.6103 +27181TIP3 OH236165 2.939 1.567 22.249 -0.1500 -0.0942 -0.3080 +27181TIP3 H136166 3.020 1.522 22.271 -0.0181 0.8716 1.3146 +27181TIP3 H236167 2.912 1.528 22.166 1.2890 -1.3273 -0.2372 +27182TIP3 OH236168 8.273 6.617 19.434 -0.7509 0.2493 0.3437 +27182TIP3 H136169 8.282 6.703 19.392 -0.1612 0.1540 0.2675 +27182TIP3 H236170 8.269 6.637 19.528 2.2628 0.2384 0.5991 +27183TIP3 OH236171 10.787 2.052 19.526 0.1030 -0.2604 0.0501 +27183TIP3 H136172 10.774 2.001 19.446 -0.4716 -1.6315 0.9998 +27183TIP3 H236173 10.736 2.007 19.593 0.3032 1.0552 1.1409 +27184TIP3 OH236174 10.845 3.159 18.535 -0.0652 -0.8775 -0.4350 +27184TIP3 H136175 10.776 3.159 18.602 1.1640 -2.4630 0.9107 +27184TIP3 H236176 10.839 3.071 18.496 -0.8699 0.0701 -2.5958 +27185TIP3 OH236177 3.383 4.544 1.902 0.4638 0.1138 0.2993 +27185TIP3 H136178 3.458 4.603 1.916 1.2593 -0.1985 -2.1173 +27185TIP3 H236179 3.401 4.469 1.959 0.0087 1.6256 2.5723 +27186TIP3 OH236180 0.195 10.336 3.529 -0.1812 -0.0047 0.2206 +27186TIP3 H136181 0.154 10.344 3.442 0.6136 2.8191 -0.0035 +27186TIP3 H236182 0.250 10.259 3.522 1.1864 1.0719 -2.4421 +27187TIP3 OH236183 9.425 4.486 2.761 -0.2102 -0.1262 0.0033 +27187TIP3 H136184 9.489 4.443 2.705 1.3350 0.7403 1.0009 +27187TIP3 H236185 9.442 4.580 2.748 -0.4610 0.0972 1.1737 +27188TIP3 OH236186 2.371 6.524 2.695 0.0253 0.4536 -0.0026 +27188TIP3 H136187 2.375 6.488 2.606 -0.1704 0.8710 -0.1809 +27188TIP3 H236188 2.461 6.548 2.715 0.3431 -1.0210 0.4933 +27189TIP3 OH236189 7.843 6.096 0.402 0.5242 -0.3913 0.2590 +27189TIP3 H136190 7.769 6.038 0.388 0.1419 0.3059 -0.7418 +27189TIP3 H236191 7.818 6.150 0.477 -1.0287 1.4183 -1.4745 +27190TIP3 OH236192 0.720 0.321 2.602 1.0649 -0.1519 0.1042 +27190TIP3 H136193 0.766 0.246 2.641 1.5471 -0.1073 -0.3673 +27190TIP3 H236194 0.684 0.286 2.520 -0.3144 -0.3638 0.7657 +27191TIP3 OH236195 8.724 0.674 21.709 -0.1316 0.1708 -0.1900 +27191TIP3 H136196 8.810 0.642 21.736 0.3194 -0.7251 -2.4926 +27191TIP3 H236197 8.728 0.769 21.723 1.4904 0.2254 -0.8552 +27192TIP3 OH236198 7.581 8.612 20.477 0.2238 -0.4915 -0.2298 +27192TIP3 H136199 7.548 8.582 20.561 2.3053 -0.0212 0.7999 +27192TIP3 H236200 7.676 8.609 20.485 0.5284 2.2026 -1.5727 +27193TIP3 OH236201 2.405 10.421 21.787 0.1976 -0.3201 -0.3297 +27193TIP3 H136202 2.397 10.363 21.711 -2.8886 1.4534 -1.5023 +27193TIP3 H236203 2.378 10.367 21.861 -0.6989 -0.9671 -1.1045 +27194TIP3 OH236204 8.571 10.015 19.689 -0.0091 -0.4775 0.6313 +27194TIP3 H136205 8.586 10.018 19.783 1.7930 -1.5046 0.4117 +27194TIP3 H236206 8.566 9.921 19.669 0.6071 -0.2959 -0.4251 +27195TIP3 OH236207 6.938 3.391 22.292 0.0205 -0.0019 0.2442 +27195TIP3 H136208 6.888 3.316 22.261 -0.3312 0.7390 -1.0487 +27195TIP3 H236209 6.970 3.365 22.378 -0.0446 -1.6411 -0.2085 +27196TIP3 OH236210 7.660 8.239 22.315 -0.6669 -0.0466 0.1435 +27196TIP3 H136211 7.584 8.282 22.355 0.2659 0.6344 1.2646 +27196TIP3 H236212 7.680 8.166 22.374 -0.7887 -0.5699 -0.4559 +27197TIP3 OH236213 6.139 1.088 3.116 0.3937 0.1372 0.1970 +27197TIP3 H136214 6.124 1.175 3.078 -0.3867 0.2509 0.7535 +27197TIP3 H236215 6.234 1.076 3.110 0.6868 1.5811 1.3166 +27198TIP3 OH236216 6.361 4.738 2.026 -0.0974 -0.2168 -0.1002 +27198TIP3 H136217 6.291 4.802 2.013 0.3675 0.2712 -0.2355 +27198TIP3 H236218 6.441 4.790 2.032 0.1258 -0.6858 1.2321 +27199TIP3 OH236219 5.593 5.276 3.866 -0.0241 0.1979 0.6237 +27199TIP3 H136220 5.574 5.333 3.941 1.7986 2.1864 -0.2962 +27199TIP3 H236221 5.669 5.317 3.824 -0.9025 -0.8735 -2.2677 +27200TIP3 OH236222 5.486 8.862 0.711 -0.7781 -0.4811 -0.0918 +27200TIP3 H136223 5.407 8.820 0.744 -0.6166 -0.5767 0.1721 +27200TIP3 H236224 5.465 8.955 0.709 -1.1556 -0.5722 -0.7278 +27201TIP3 OH236225 6.850 11.172 3.342 -0.0739 0.4823 0.9383 +27201TIP3 H136226 6.877 11.129 3.424 0.7231 0.9599 0.9378 +27201TIP3 H236227 6.793 11.243 3.371 -0.5383 0.0837 1.0115 +27202TIP3 OH236228 3.278 4.344 0.091 0.1687 -0.0360 -0.1487 +27202TIP3 H136229 3.316 4.264 0.055 0.2413 -0.3134 0.5321 +27202TIP3 H236230 3.231 4.315 0.170 -0.0716 0.5437 -0.0716 +27203TIP3 OH236231 10.200 11.233 3.242 -0.3200 -0.5585 -0.4151 +27203TIP3 H136232 10.134 11.204 3.305 -1.0548 -0.6444 -1.2128 +27203TIP3 H236233 10.160 11.219 3.156 0.2815 0.4780 -0.8852 +27204TIP3 OH236234 10.453 0.831 21.995 -0.4334 0.3754 0.5729 +27204TIP3 H136235 10.463 0.922 22.022 0.2023 0.5330 -0.1662 +27204TIP3 H236236 10.541 0.802 21.974 -0.7508 -0.1077 -0.1511 +27205TIP3 OH236237 10.726 3.296 20.222 -0.0282 -0.0806 -0.2265 +27205TIP3 H136238 10.700 3.298 20.314 -0.8904 -1.3316 -0.4190 +27205TIP3 H236239 10.737 3.204 20.201 1.7610 0.2604 -0.9765 +27206TIP3 OH236240 9.606 4.362 20.906 0.7186 0.6437 0.2551 +27206TIP3 H136241 9.610 4.266 20.906 -1.7392 0.4204 1.9342 +27206TIP3 H236242 9.627 4.388 20.817 0.6642 -1.5171 -0.4334 +27207TIP3 OH236243 9.538 0.033 3.907 0.2181 -0.4379 -0.4978 +27207TIP3 H136244 9.624 0.001 3.879 0.5339 -0.6008 0.5998 +27207TIP3 H236245 9.527 -0.002 3.995 -0.7349 0.0555 -0.4036 +27208TIP3 OH236246 8.230 11.076 3.002 -0.3654 0.0190 -0.2379 +27208TIP3 H136247 8.285 11.088 2.925 -0.5210 1.0503 -0.1963 +27208TIP3 H236248 8.291 11.074 3.076 -0.1422 -1.7419 -0.4219 +27209TIP3 OH236249 0.730 6.018 21.462 -0.5382 -0.1857 -0.4748 +27209TIP3 H136250 0.700 6.059 21.543 -1.1282 -0.1339 -0.7155 +27209TIP3 H236251 0.825 6.032 21.462 -0.6920 0.9675 -0.4295 +27210TIP3 OH236252 9.509 2.366 20.842 -0.2179 0.0074 0.6520 +27210TIP3 H136253 9.447 2.351 20.913 -0.7883 -0.8012 0.0008 +27210TIP3 H236254 9.468 2.433 20.788 -0.4151 -0.3340 0.3700 +27211TIP3 OH236255 1.647 3.810 19.583 -0.0567 -0.9842 0.1149 +27211TIP3 H136256 1.574 3.754 19.612 -2.1052 2.0194 1.3397 +27211TIP3 H236257 1.722 3.751 19.577 -1.8178 -3.6769 2.1212 +27212TIP3 OH236258 8.665 10.217 21.219 -0.7298 -0.8518 -0.4188 +27212TIP3 H136259 8.704 10.205 21.132 0.7350 -1.1160 0.2436 +27212TIP3 H236260 8.682 10.308 21.240 1.1037 -1.3608 0.5576 +27213TIP3 OH236261 3.226 9.022 2.430 -0.3995 -0.1416 0.0406 +27213TIP3 H136262 3.138 9.044 2.463 0.9208 0.9328 3.2154 +27213TIP3 H236263 3.273 9.105 2.431 1.2147 -1.0252 0.3313 +27214TIP3 OH236264 10.644 1.550 0.846 -0.0865 0.0488 0.4440 +27214TIP3 H136265 10.649 1.455 0.845 1.8231 0.0893 1.4393 +27214TIP3 H236266 10.565 1.570 0.897 0.3250 -1.0063 1.5112 +27215TIP3 OH236267 9.871 8.382 1.561 0.5204 0.0484 0.7378 +27215TIP3 H136268 9.823 8.299 1.568 1.9422 -1.0350 -1.2973 +27215TIP3 H236269 9.804 8.449 1.572 -1.0212 -1.3719 0.5136 +27216TIP3 OH236270 10.430 8.322 1.282 0.2648 0.2085 0.6761 +27216TIP3 H136271 10.359 8.275 1.327 0.0208 0.6997 0.8161 +27216TIP3 H236272 10.509 8.300 1.331 0.4411 -1.4058 -0.2611 +27217TIP3 OH236273 0.629 1.413 19.986 0.3273 0.5380 0.0864 +27217TIP3 H136274 0.693 1.349 19.955 0.1036 -0.5609 1.7326 +27217TIP3 H236275 0.654 1.495 19.944 0.7217 -0.5786 -1.9667 +27218TIP3 OH236276 11.378 4.622 3.034 0.2734 -1.1180 -0.6445 +27218TIP3 H136277 11.401 4.662 3.118 1.0129 -2.5465 -0.1328 +27218TIP3 H236278 11.381 4.694 2.971 1.2572 -0.3093 0.2977 +27219TIP3 OH236279 2.699 2.522 20.694 0.3423 0.2769 -0.3028 +27219TIP3 H136280 2.613 2.485 20.710 -0.3076 1.8744 0.1241 +27219TIP3 H236281 2.706 2.529 20.599 1.0122 -2.0336 -0.4860 +27220TIP3 OH236282 2.634 11.544 2.628 0.6160 -0.0808 0.3990 +27220TIP3 H136283 2.675 11.630 2.635 1.4691 -0.6045 3.3527 +27220TIP3 H236284 2.705 11.486 2.598 -0.3157 0.3488 -3.0646 +27221TIP3 OH236285 6.749 5.755 20.958 -0.1949 0.0176 0.4032 +27221TIP3 H136286 6.677 5.817 20.971 -1.5396 -0.8709 -2.0737 +27221TIP3 H236287 6.817 5.806 20.913 0.4719 0.6758 2.0943 +27222TIP3 OH236288 11.543 1.811 0.049 0.2935 -0.4459 0.3922 +27222TIP3 H136289 11.624 1.761 0.058 0.5924 0.3285 2.3809 +27222TIP3 H236290 11.475 1.754 0.085 -0.0245 -0.9462 -0.9382 +27223TIP3 OH236291 6.166 5.598 2.553 -0.1507 -0.1769 0.1651 +27223TIP3 H136292 6.259 5.621 2.545 -0.0127 -0.5311 0.7173 +27223TIP3 H236293 6.132 5.660 2.618 -0.6022 0.7920 -0.9618 +27224TIP3 OH236294 9.143 0.242 20.188 -0.3649 -0.1487 0.2056 +27224TIP3 H136295 9.218 0.193 20.156 0.7105 0.8666 1.0940 +27224TIP3 H236296 9.167 0.334 20.177 -0.9621 0.2041 1.6156 +27225TIP3 OH236297 11.389 3.914 22.047 0.1914 -0.0442 0.4560 +27225TIP3 H136298 11.353 3.902 22.135 1.4749 1.5173 1.2386 +27225TIP3 H236299 11.376 3.829 22.004 -2.0773 -0.2944 1.5153 +27226TIP3 OH236300 1.335 4.872 1.649 0.1294 0.3720 0.1658 +27226TIP3 H136301 1.296 4.785 1.648 0.2442 0.3147 -0.8547 +27226TIP3 H236302 1.392 4.873 1.726 -0.9600 0.0452 0.9913 +27227TIP3 OH236303 9.415 11.217 1.581 0.5299 0.2785 0.9452 +27227TIP3 H136304 9.416 11.233 1.487 1.7719 -1.9496 0.5043 +27227TIP3 H236305 9.342 11.269 1.614 -0.2155 0.7639 -1.3125 +27228TIP3 OH236306 6.821 7.259 20.874 0.3318 0.1269 0.3515 +27228TIP3 H136307 6.848 7.177 20.915 -1.4621 -0.1163 1.1028 +27228TIP3 H236308 6.728 7.246 20.854 -0.2725 2.3541 1.4653 +27229TIP3 OH236309 1.417 0.305 0.345 0.0125 0.3470 0.1439 +27229TIP3 H136310 1.323 0.288 0.334 -0.0665 -0.2456 1.5087 +27229TIP3 H236311 1.430 0.393 0.308 -0.8796 0.0303 -0.9504 +27230TIP3 OH236312 10.560 1.266 22.342 -0.2139 0.0341 0.0613 +27230TIP3 H136313 10.485 1.218 22.378 0.7602 -1.0881 0.6708 +27230TIP3 H236314 10.578 1.333 22.407 0.1827 -0.5993 0.6143 +27231TIP3 OH236315 11.358 8.632 2.621 -0.1250 0.0717 0.1478 +27231TIP3 H136316 11.326 8.681 2.697 0.9589 -0.0097 0.6777 +27231TIP3 H236317 11.323 8.680 2.545 -1.8233 -0.2596 0.6771 +27232TIP3 OH236318 9.160 0.910 2.095 0.4188 0.0025 0.1469 +27232TIP3 H136319 9.171 0.980 2.031 0.1210 -0.7449 -0.7493 +27232TIP3 H236320 9.148 0.955 2.178 0.1445 1.0146 -0.4224 +27233TIP3 OH236321 11.393 9.036 21.954 -0.3298 0.1463 -0.4872 +27233TIP3 H136322 11.390 9.115 21.900 -1.7619 -1.0922 -2.2992 +27233TIP3 H236323 11.367 9.066 22.041 -1.1874 1.6152 -1.2153 +27234TIP3 OH236324 3.912 7.299 2.827 -0.1100 0.5218 -0.4442 +27234TIP3 H136325 3.951 7.386 2.821 0.4886 0.3488 0.5480 +27234TIP3 H236326 3.987 7.240 2.831 -0.2019 0.3195 3.8519 +27235TIP3 OH236327 0.918 2.535 0.581 0.4708 0.0638 -0.0055 +27235TIP3 H136328 0.825 2.556 0.589 0.2704 -0.7373 -0.2146 +27235TIP3 H236329 0.921 2.446 0.547 1.2971 -0.5556 1.5409 +27236TIP3 OH236330 11.434 3.644 1.466 -0.4064 -0.0417 0.4784 +27236TIP3 H136331 11.383 3.669 1.389 -0.3001 0.1104 0.4563 +27236TIP3 H236332 11.386 3.681 1.540 -0.7791 -0.6185 0.5262 +27237TIP3 OH236333 1.584 3.648 1.012 0.1215 0.1198 0.0007 +27237TIP3 H136334 1.601 3.673 0.921 1.2399 -0.2599 0.0937 +27237TIP3 H236335 1.671 3.632 1.049 -0.3757 -4.1215 -0.1279 +27238TIP3 OH236336 1.019 7.319 3.049 -0.0467 -0.1278 0.2300 +27238TIP3 H136337 1.032 7.409 3.018 -0.7445 0.8741 2.6455 +27238TIP3 H236338 1.104 7.293 3.084 -0.1854 0.0867 0.7263 +27239TIP3 OH236339 9.949 6.562 21.225 0.3002 0.7059 -0.1469 +27239TIP3 H136340 9.879 6.549 21.161 -0.8479 -2.5507 1.5125 +27239TIP3 H236341 10.028 6.530 21.182 -0.6721 -2.6817 0.2739 +27240TIP3 OH236342 4.953 4.909 18.402 0.2104 -0.1774 0.2399 +27240TIP3 H136343 4.962 4.887 18.310 0.4034 2.1854 -0.3874 +27240TIP3 H236344 4.859 4.906 18.419 0.0199 0.9057 -0.5070 +27241TIP3 OH236345 7.730 9.955 21.013 -0.2594 -0.4815 -0.5599 +27241TIP3 H136346 7.721 9.891 21.083 -0.3236 -0.2899 -0.3917 +27241TIP3 H236347 7.682 9.917 20.939 1.0893 -1.3988 -0.9936 +27242TIP3 OH236348 7.835 8.671 19.416 0.1124 0.0197 -0.2862 +27242TIP3 H136349 7.742 8.659 19.435 0.1803 1.2833 0.9561 +27242TIP3 H236350 7.859 8.594 19.364 -0.2926 -3.3641 3.9620 +27243TIP3 OH236351 5.622 2.170 19.735 -0.3200 -0.0566 -0.2772 +27243TIP3 H136352 5.704 2.190 19.690 -0.8442 -0.1511 -1.3285 +27243TIP3 H236353 5.600 2.250 19.782 -0.4562 0.5461 -1.3424 +27244TIP3 OH236354 8.290 2.306 20.933 0.0025 0.8121 0.5456 +27244TIP3 H136355 8.219 2.296 20.869 0.3346 1.5069 0.0526 +27244TIP3 H236356 8.340 2.382 20.902 1.5142 -0.2143 0.3543 +27245TIP3 OH236357 7.927 9.761 2.719 0.1575 -0.2085 0.1985 +27245TIP3 H136358 7.867 9.689 2.703 -0.0313 -0.5687 2.1958 +27245TIP3 H236359 7.870 9.837 2.733 0.2465 -0.1689 0.3531 +27246TIP3 OH236360 3.730 7.589 20.003 -0.2983 0.5052 -1.0968 +27246TIP3 H136361 3.678 7.560 20.078 -1.1946 -1.0050 -2.2434 +27246TIP3 H236362 3.805 7.633 20.042 -1.1535 0.4982 0.6628 +27247TIP3 OH236363 1.377 2.494 0.081 0.2665 0.2743 -0.3896 +27247TIP3 H136364 1.442 2.564 0.094 1.5192 -0.4822 -2.2057 +27247TIP3 H236365 1.384 2.440 0.159 1.9989 0.1033 -0.6315 +27248TIP3 OH236366 4.692 6.534 2.167 0.0589 0.0894 0.4135 +27248TIP3 H136367 4.609 6.496 2.196 0.1860 -0.0374 0.6133 +27248TIP3 H236368 4.671 6.626 2.149 -0.0718 0.1154 0.6940 +27249TIP3 OH236369 1.013 8.057 3.897 0.8261 -0.3093 -0.4999 +27249TIP3 H136370 1.106 8.036 3.896 0.7027 -0.9067 -0.2177 +27249TIP3 H236371 0.980 8.017 3.978 0.4756 0.5866 -0.1929 +27250TIP3 OH236372 9.453 5.896 20.528 0.2217 -0.2997 0.1004 +27250TIP3 H136373 9.389 5.881 20.597 0.1078 0.1571 0.0930 +27250TIP3 H236374 9.524 5.834 20.547 -0.2094 -0.7923 0.1143 +27251TIP3 OH236375 1.476 9.851 0.797 -0.3426 -0.1046 0.1966 +27251TIP3 H136376 1.518 9.896 0.723 0.0838 -1.6172 -0.5221 +27251TIP3 H236377 1.448 9.768 0.760 -0.4761 -0.7226 1.6641 +27252TIP3 OH236378 1.446 5.668 20.179 -0.1935 -0.0595 -0.3727 +27252TIP3 H136379 1.469 5.724 20.105 -0.1319 0.9384 0.3748 +27252TIP3 H236380 1.362 5.702 20.210 -0.6225 -0.9913 -0.4809 +27253TIP3 OH236381 9.365 3.250 19.763 -0.4619 0.1369 -0.1508 +27253TIP3 H136382 9.377 3.226 19.671 -0.1437 0.0563 -0.0907 +27253TIP3 H236383 9.282 3.296 19.765 -1.1889 -1.1288 -0.2416 +27254TIP3 OH236384 3.108 10.920 19.627 -0.0239 -0.8637 0.0963 +27254TIP3 H136385 3.198 10.927 19.661 0.7128 -2.5280 -1.3723 +27254TIP3 H236386 3.094 10.826 19.615 -2.8850 -0.9100 2.4762 +27255TIP3 OH236387 8.944 3.422 2.394 0.2723 -0.0097 -0.3214 +27255TIP3 H136388 8.891 3.462 2.325 0.5161 1.3563 0.2669 +27255TIP3 H236389 8.894 3.437 2.474 0.6254 -0.4319 -0.0182 +27256TIP3 OH236390 10.380 5.770 2.057 0.0746 -0.0824 0.1452 +27256TIP3 H136391 10.351 5.698 2.001 -0.2340 0.9180 -1.0170 +27256TIP3 H236392 10.455 5.808 2.011 -0.5066 1.0845 0.1143 +27257TIP3 OH236393 11.369 7.564 20.712 -0.6024 -0.2475 0.0519 +27257TIP3 H136394 11.348 7.556 20.619 -0.1012 2.4650 -0.3717 +27257TIP3 H236395 11.458 7.600 20.713 0.3088 -2.3428 1.6685 +27258TIP3 OH236396 2.727 5.260 2.889 0.2469 0.0610 0.2305 +27258TIP3 H136397 2.658 5.195 2.901 0.3879 -0.5300 -1.8095 +27258TIP3 H236398 2.729 5.277 2.795 0.6448 2.5943 0.6067 +27259TIP3 OH236399 0.969 5.658 1.536 -0.0380 -0.5113 -0.0081 +27259TIP3 H136400 1.043 5.599 1.549 0.5304 0.6215 2.5709 +27259TIP3 H236401 0.911 5.639 1.610 -0.0455 1.8103 0.6356 +27260TIP3 OH236402 0.667 11.178 19.906 -0.5880 0.1219 0.4571 +27260TIP3 H136403 0.724 11.254 19.921 0.5325 -0.8246 1.2149 +27260TIP3 H236404 0.687 11.118 19.979 -1.3112 -0.9700 -0.2113 +27261TIP3 OH236405 7.960 7.713 0.817 0.4505 -0.3366 -0.3176 +27261TIP3 H136406 7.868 7.712 0.792 0.6945 0.4231 -1.2967 +27261TIP3 H236407 7.959 7.731 0.911 -0.3924 -0.2142 -0.3472 +27262TIP3 OH236408 7.801 11.376 0.305 -0.4463 0.7854 0.2694 +27262TIP3 H136409 7.884 11.422 0.295 -0.4856 1.0720 1.2043 +27262TIP3 H236410 7.749 11.431 0.362 -1.0883 0.3484 0.1232 +27263TIP3 OH236411 8.030 11.372 18.752 -0.5349 0.8018 -0.0579 +27263TIP3 H136412 7.962 11.392 18.816 -0.8106 3.5763 -1.0857 +27263TIP3 H236413 7.983 11.364 18.669 0.2399 1.8012 -0.6154 +27264TIP3 OH236414 9.368 6.867 2.650 -0.4142 0.0933 0.5482 +27264TIP3 H136415 9.405 6.888 2.736 -0.9842 0.2553 0.7564 +27264TIP3 H236416 9.409 6.783 2.626 -1.6697 -0.9392 1.8385 +27265TIP3 OH236417 2.882 8.489 2.811 0.5422 0.3576 -0.5424 +27265TIP3 H136418 2.870 8.579 2.841 0.1237 0.8008 -1.9961 +27265TIP3 H236419 2.909 8.497 2.720 -2.0782 -1.0071 -1.5559 +27266TIP3 OH236420 5.718 5.046 3.716 0.0692 -0.0310 -0.6448 +27266TIP3 H136421 5.698 5.108 3.787 -3.1358 0.2277 -1.6035 +27266TIP3 H236422 5.802 5.075 3.681 0.6253 1.2320 1.5438 +27267TIP3 OH236423 5.078 7.519 1.444 0.1356 -0.2225 0.1525 +27267TIP3 H136424 5.140 7.453 1.414 1.0100 1.2615 -1.5467 +27267TIP3 H236425 4.993 7.474 1.445 0.5925 -1.2243 -1.6000 +27268TIP3 OH236426 0.590 1.467 19.402 -0.4384 -0.6270 -0.1953 +27268TIP3 H136427 0.611 1.427 19.486 -2.2812 -1.5005 -0.1206 +27268TIP3 H236428 0.505 1.432 19.379 0.0303 -0.4122 -2.4567 +27269TIP3 OH236429 10.152 2.125 1.732 0.4720 -0.8539 0.4898 +27269TIP3 H136430 10.178 2.215 1.712 1.6006 -1.3744 -0.5423 +27269TIP3 H236431 10.085 2.104 1.666 0.8310 -1.0451 0.1824 +27270TIP3 OH236432 0.459 11.354 2.408 0.6320 0.0806 -0.1228 +27270TIP3 H136433 0.412 11.437 2.398 -0.5213 -0.2688 1.9502 +27270TIP3 H236434 0.390 11.287 2.401 0.6807 -0.4368 3.1132 +27271TIP3 OH236435 0.694 9.076 -0.003 -1.0017 -0.0508 -0.2793 +27271TIP3 H136436 0.682 9.058 0.090 0.4831 -0.7364 -0.1845 +27271TIP3 H236437 0.671 8.994 -0.047 -0.4074 -0.1653 -0.3895 +27272TIP3 OH236438 0.309 10.913 1.804 -0.3006 0.3398 0.6287 +27272TIP3 H136439 0.225 10.900 1.848 -0.0835 -2.3277 0.3926 +27272TIP3 H236440 0.303 10.862 1.723 0.0444 3.5319 -1.6290 +27273TIP3 OH236441 3.701 6.118 3.612 -0.1588 0.5095 -0.1460 +27273TIP3 H136442 3.787 6.126 3.571 -0.4594 0.3362 -0.8227 +27273TIP3 H236443 3.716 6.063 3.689 0.0526 -0.9292 -1.1720 +27274TIP3 OH236444 5.164 2.298 2.505 -0.0677 0.2516 0.1599 +27274TIP3 H136445 5.150 2.380 2.460 0.5500 -0.2931 -1.0644 +27274TIP3 H236446 5.152 2.319 2.598 -3.4454 0.9662 -0.3103 +27275TIP3 OH236447 9.542 1.964 19.477 0.2754 -0.4688 0.0422 +27275TIP3 H136448 9.509 1.964 19.567 -0.3797 -0.7107 -0.1914 +27275TIP3 H236449 9.497 2.038 19.435 2.1867 1.0115 0.4755 +27276TIP3 OH236450 10.059 0.540 2.061 0.3527 0.2712 -0.3484 +27276TIP3 H136451 9.994 0.487 2.014 0.8353 -1.3522 0.7160 +27276TIP3 H236452 10.068 0.497 2.146 0.5292 2.3177 0.7207 +27277TIP3 OH236453 11.017 11.567 22.399 0.4516 -0.2847 -0.2496 +27277TIP3 H136454 10.985 11.496 22.453 1.3926 -1.8558 -1.6677 +27277TIP3 H236455 10.949 11.578 22.332 0.6075 -0.2990 -0.4121 +27278TIP3 OH236456 5.423 10.377 21.168 -0.0459 0.4676 -0.3191 +27278TIP3 H136457 5.417 10.288 21.205 2.4615 1.1266 2.0906 +27278TIP3 H236458 5.480 10.367 21.092 3.4218 0.2941 2.0318 +27279TIP3 OH236459 8.642 2.140 2.958 0.5572 -1.0448 -0.2364 +27279TIP3 H136460 8.688 2.122 2.876 0.9175 -2.5815 0.2676 +27279TIP3 H236461 8.711 2.142 3.024 -0.0395 -4.0454 0.6318 +27280TIP3 OH236462 9.376 3.628 21.841 -0.1161 -0.3928 -0.7136 +27280TIP3 H136463 9.459 3.675 21.845 -0.5702 0.4194 -0.5939 +27280TIP3 H236464 9.386 3.568 21.767 0.6000 -0.3484 -0.6528 +27281TIP3 OH236465 2.969 0.163 2.593 0.1861 -0.2294 0.1456 +27281TIP3 H136466 2.995 0.226 2.660 1.1672 -1.3975 0.9044 +27281TIP3 H236467 2.919 0.215 2.529 -0.6753 0.9368 1.6978 +27282TIP3 OH236468 2.020 0.263 2.326 0.3215 0.2328 -0.3846 +27282TIP3 H136469 2.023 0.184 2.273 1.5406 -0.4374 0.6055 +27282TIP3 H236470 1.945 0.312 2.294 0.8838 -0.2384 -2.5498 +27283TIP3 OH236471 1.660 1.569 22.139 -0.2891 -0.6221 0.1143 +27283TIP3 H136472 1.729 1.586 22.076 -0.3447 -0.2715 0.1442 +27283TIP3 H236473 1.705 1.563 22.223 -0.4492 1.3105 0.3899 +27284TIP3 OH236474 0.644 5.012 19.140 -0.4760 -0.7275 -0.0283 +27284TIP3 H136475 0.625 4.986 19.230 0.7283 -1.0394 0.1584 +27284TIP3 H236476 0.561 5.045 19.106 -0.7660 0.1250 1.4382 +27285TIP3 OH236477 4.940 6.701 2.849 -0.3617 0.0517 -0.1170 +27285TIP3 H136478 4.888 6.642 2.903 -1.1588 0.2979 -0.6062 +27285TIP3 H236479 4.881 6.772 2.826 0.2886 0.5166 -0.4042 +27286TIP3 OH236480 0.708 2.621 1.279 0.0765 0.3201 0.1206 +27286TIP3 H136481 0.786 2.582 1.318 -0.0718 0.7085 0.8216 +27286TIP3 H236482 0.734 2.643 1.189 0.8837 0.7891 0.4671 +27287TIP3 OH236483 5.248 1.062 0.925 -0.0207 0.3246 -0.4616 +27287TIP3 H136484 5.210 1.005 0.992 1.8947 0.8882 1.2253 +27287TIP3 H236485 5.174 1.089 0.871 -1.1793 -2.7756 -0.6397 +27288TIP3 OH236486 9.487 7.546 2.163 -0.2011 0.5664 -0.3296 +27288TIP3 H136487 9.468 7.506 2.079 -0.4290 0.5121 -0.2542 +27288TIP3 H236488 9.582 7.550 2.168 -0.1711 2.2542 -1.3927 +27289TIP3 OH236489 2.144 2.671 3.342 0.3380 0.2924 0.4480 +27289TIP3 H136490 2.065 2.715 3.312 0.7520 -0.1157 -1.3595 +27289TIP3 H236491 2.199 2.741 3.378 1.0893 1.3959 -2.5654 +27290TIP3 OH236492 8.814 7.257 3.679 0.6141 0.0698 -0.3497 +27290TIP3 H136493 8.750 7.208 3.627 0.8914 1.1716 -1.7779 +27290TIP3 H236494 8.894 7.205 3.675 -0.3960 -1.9802 2.4870 +27291TIP3 OH236495 8.290 3.079 3.251 -0.3902 -0.6207 -0.6112 +27291TIP3 H136496 8.244 3.080 3.167 -0.4315 -2.4738 -0.6466 +27291TIP3 H236497 8.383 3.076 3.228 -0.3163 0.8681 -0.5580 +27292TIP3 OH236498 3.944 5.524 20.084 0.9625 0.1355 0.3953 +27292TIP3 H136499 3.895 5.447 20.115 1.6790 -0.1448 0.8678 +27292TIP3 H236500 4.008 5.540 20.153 2.6204 -0.5166 -0.9236 +27293TIP3 OH236501 6.194 10.595 0.934 -0.1135 -0.5275 0.0148 +27293TIP3 H136502 6.260 10.533 0.965 0.7759 1.5074 2.4799 +27293TIP3 H236503 6.231 10.632 0.854 0.6128 -1.1457 0.0552 +27294TIP3 OH236504 2.871 4.587 2.044 -0.8638 0.2222 0.5889 +27294TIP3 H136505 2.775 4.595 2.042 -0.8229 0.8854 0.9479 +27294TIP3 H236506 2.896 4.625 2.128 -0.5678 -3.3465 2.3421 +27295TIP3 OH236507 1.839 0.443 2.311 -0.3441 -0.3493 -0.3597 +27295TIP3 H136508 1.832 0.492 2.393 -0.2241 -0.7571 -0.0992 +27295TIP3 H236509 1.806 0.503 2.244 -0.2794 0.0515 -0.0385 +27296TIP3 OH236510 5.977 10.985 2.392 0.0010 -0.2048 0.0172 +27296TIP3 H136511 6.072 10.981 2.400 -0.0830 -0.2244 1.0470 +27296TIP3 H236512 5.958 10.943 2.308 0.9715 0.6667 -0.6666 +27297TIP3 OH236513 11.533 8.707 0.546 -0.0615 0.6003 -0.0724 +27297TIP3 H136514 11.534 8.779 0.482 -2.2383 -0.2133 -1.1166 +27297TIP3 H236515 11.443 8.706 0.579 0.7942 0.4171 2.3968 +27298TIP3 OH236516 8.350 9.045 1.443 -0.0015 -0.2600 -1.0522 +27298TIP3 H136517 8.317 8.957 1.428 -0.4646 0.0043 -1.6130 +27298TIP3 H236518 8.388 9.072 1.360 2.5097 -0.8962 -0.1950 +27299TIP3 OH236519 10.343 5.286 0.975 -0.4712 -0.0917 0.6346 +27299TIP3 H136520 10.353 5.381 0.984 -0.8617 0.1692 -1.2621 +27299TIP3 H236521 10.394 5.250 1.048 -0.3154 1.5618 1.4004 +27300TIP3 OH236522 2.839 0.347 0.587 -0.2028 0.3322 0.9289 +27300TIP3 H136523 2.825 0.359 0.681 1.3199 -0.3304 1.2597 +27300TIP3 H236524 2.828 0.435 0.550 2.5704 1.3099 2.2000 +27301TIP3 OH236525 6.400 9.612 19.259 -0.2006 -0.3238 0.0340 +27301TIP3 H136526 6.354 9.626 19.177 1.8366 -0.1177 -1.1588 +27301TIP3 H236527 6.437 9.697 19.281 -1.0192 -0.3016 1.3711 +27302TIP3 OH236528 10.912 4.066 1.997 0.5338 -0.0888 0.0022 +27302TIP3 H136529 10.877 3.997 2.053 1.2832 1.4358 2.5082 +27302TIP3 H236530 11.007 4.058 2.004 0.6306 1.0722 0.2140 +27303TIP3 OH236531 8.790 10.378 2.438 0.1319 0.1480 0.1280 +27303TIP3 H136532 8.810 10.436 2.512 -2.4416 0.9959 0.2861 +27303TIP3 H236533 8.864 10.387 2.379 1.2716 1.1138 1.6219 +27304TIP3 OH236534 7.572 9.643 22.157 -0.2972 -0.4074 -0.1418 +27304TIP3 H136535 7.489 9.603 22.184 -0.1271 -0.3863 0.4385 +27304TIP3 H236536 7.611 9.580 22.097 0.3784 -1.5629 1.4285 +27305TIP3 OH236537 5.229 5.469 19.467 -0.4318 -0.3702 0.1254 +27305TIP3 H136538 5.162 5.443 19.405 2.2900 -1.3353 -2.6774 +27305TIP3 H236539 5.259 5.386 19.506 -0.2377 -0.0554 0.6530 +27306TIP3 OH236540 4.502 7.052 21.999 -0.2745 0.0471 -0.1377 +27306TIP3 H136541 4.519 7.093 21.914 -0.7388 -1.1684 -0.8396 +27306TIP3 H236542 4.419 7.006 21.986 -1.5183 1.6472 1.6510 +27307TIP3 OH236543 9.017 5.389 4.082 -0.6784 0.2275 0.1245 +27307TIP3 H136544 9.082 5.402 4.013 -2.1161 -1.9564 -1.7829 +27307TIP3 H236545 8.935 5.422 4.045 -1.6085 -1.5677 0.4839 +27308TIP3 OH236546 0.066 8.982 1.033 0.8097 -0.4387 0.2902 +27308TIP3 H136547 0.008 9.034 0.978 1.3029 -1.3401 -1.1533 +27308TIP3 H236548 0.126 8.940 0.971 1.4969 -1.3686 1.5415 +27309TIP3 OH236549 8.643 6.834 19.924 0.3478 -0.3938 0.1679 +27309TIP3 H136550 8.553 6.857 19.903 -0.3676 -1.2086 2.1294 +27309TIP3 H236551 8.669 6.896 19.991 1.3744 0.0186 -0.5854 +27310TIP3 OH236552 3.402 5.283 19.514 -0.1037 -0.1725 0.8633 +27310TIP3 H136553 3.351 5.216 19.559 0.8797 -2.5938 -1.3900 +27310TIP3 H236554 3.339 5.329 19.459 -0.5089 -0.3998 1.1346 +27311TIP3 OH236555 6.972 5.139 3.730 0.2662 0.4198 0.0311 +27311TIP3 H136556 6.986 5.229 3.700 -1.2794 0.9207 0.6754 +27311TIP3 H236557 6.877 5.126 3.720 0.2895 -0.7113 1.0915 +27312TIP3 OH236558 7.699 9.506 20.023 0.2330 -0.2225 0.1419 +27312TIP3 H136559 7.758 9.436 20.052 -0.2642 -0.7865 -0.1943 +27312TIP3 H236560 7.758 9.576 19.994 0.7772 0.4917 2.6839 +27313TIP3 OH236561 0.833 10.660 18.860 -0.3170 -0.2548 -0.0417 +27313TIP3 H136562 0.744 10.693 18.876 0.0013 0.3901 0.4151 +27313TIP3 H236563 0.821 10.593 18.793 -1.1080 0.0626 -0.2340 +27314TIP3 OH236564 1.896 0.675 19.386 -0.5260 0.1482 -0.1736 +27314TIP3 H136565 1.958 0.607 19.361 -0.0798 0.3658 0.3266 +27314TIP3 H236566 1.825 0.667 19.323 0.0490 -0.0495 -0.8033 +27315TIP3 OH236567 5.290 2.612 21.582 0.5222 0.3704 0.2110 +27315TIP3 H136568 5.358 2.617 21.649 -1.0478 0.4702 1.8868 +27315TIP3 H236569 5.289 2.520 21.556 -0.1773 -0.1325 1.8590 +27316TIP3 OH236570 4.257 4.390 3.258 0.4219 0.5469 0.2788 +27316TIP3 H136571 4.338 4.390 3.208 -0.0893 -1.3999 -0.6610 +27316TIP3 H236572 4.193 4.433 3.200 0.1755 -0.3745 -0.1531 +27317TIP3 OH236573 5.317 0.753 21.417 -0.0201 -0.0522 0.4593 +27317TIP3 H136574 5.271 0.719 21.493 0.5566 -1.9775 0.0016 +27317TIP3 H236575 5.272 0.835 21.396 -1.1320 -0.2441 1.9529 +27318TIP3 OH236576 1.028 1.915 20.039 -0.0594 -0.1426 -0.3013 +27318TIP3 H136577 1.053 1.999 20.077 -1.5817 0.2920 -0.1824 +27318TIP3 H236578 1.015 1.857 20.114 -1.6794 0.3158 -0.1920 +27319TIP3 OH236579 11.355 2.131 2.647 -0.6328 0.0850 -0.0215 +27319TIP3 H136580 11.384 2.175 2.568 -1.5945 -0.4080 -0.6715 +27319TIP3 H236581 11.269 2.095 2.625 -0.9365 -0.0452 1.2506 +27320TIP3 OH236582 8.339 4.431 1.751 -0.5880 0.1019 0.0710 +27320TIP3 H136583 8.369 4.357 1.803 -0.4932 1.5296 2.1363 +27320TIP3 H236584 8.244 4.431 1.760 -0.4499 1.8153 2.4906 +27321TIP3 OH236585 4.899 3.499 2.158 -0.2038 -0.5085 -0.0342 +27321TIP3 H136586 4.866 3.480 2.246 0.2196 -1.2022 -0.0205 +27321TIP3 H236587 4.906 3.595 2.156 -0.6901 -0.4506 0.5088 +27322TIP3 OH236588 5.484 11.372 1.569 -0.2063 -0.4519 0.9187 +27322TIP3 H136589 5.460 11.454 1.526 3.3734 -1.0098 -2.7505 +27322TIP3 H236590 5.542 11.398 1.640 -0.9443 0.2216 1.2907 +27323TIP3 OH236591 10.481 8.660 21.215 0.0544 -0.4119 -0.2171 +27323TIP3 H136592 10.439 8.695 21.137 0.7423 1.6317 0.2702 +27323TIP3 H236593 10.411 8.614 21.261 -0.9839 0.5355 -0.7976 +27324TIP3 OH236594 0.616 0.094 19.505 0.6978 -0.1942 0.2740 +27324TIP3 H136595 0.670 0.047 19.443 1.0735 1.3553 -0.6386 +27324TIP3 H236596 0.527 0.088 19.469 1.1222 2.0160 -1.3706 +27325TIP3 OH236597 9.591 2.110 2.364 -0.1433 -0.2752 0.3315 +27325TIP3 H136598 9.594 2.062 2.281 -3.4404 -0.1145 0.0069 +27325TIP3 H236599 9.559 2.047 2.428 1.2135 -0.0528 1.2907 +27326TIP3 OH236600 11.298 3.453 22.227 -0.1458 0.2494 0.0824 +27326TIP3 H136601 11.254 3.536 22.208 1.9512 1.6941 1.1519 +27326TIP3 H236602 11.267 3.429 22.315 -1.4374 -0.6350 -0.5774 +27327TIP3 OH236603 10.613 7.428 0.592 -0.1025 -0.0722 -0.5414 +27327TIP3 H136604 10.604 7.462 0.503 0.0392 0.5010 -0.3398 +27327TIP3 H236605 10.664 7.494 0.638 -0.9010 0.0478 0.1977 +27328TIP3 OH236606 9.687 7.011 21.579 -0.6401 0.2481 0.2193 +27328TIP3 H136607 9.640 7.004 21.496 -0.7024 -0.5130 0.3121 +27328TIP3 H236608 9.745 6.935 21.580 -0.0135 0.7145 0.4909 +27329TIP3 OH236609 6.776 3.036 1.164 0.1992 0.2505 -0.2578 +27329TIP3 H136610 6.766 2.941 1.156 -1.8656 0.2915 0.9492 +27329TIP3 H236611 6.792 3.050 1.257 -2.1697 1.1846 0.0825 +27330TIP3 OH236612 11.240 7.245 0.018 -0.2286 -0.3561 -0.2239 +27330TIP3 H136613 11.259 7.154 0.039 -1.9922 -0.3576 1.6838 +27330TIP3 H236614 11.151 7.244 -0.017 -0.1934 0.6083 -0.3786 +27331TIP3 OH236615 1.985 3.841 19.748 0.3740 -0.3386 -0.7595 +27331TIP3 H136616 1.922 3.807 19.683 0.7834 -2.1707 -0.2699 +27331TIP3 H236617 1.939 3.832 19.832 0.4137 0.5793 -0.6390 +27332TIP3 OH236618 10.506 11.007 20.135 -0.4639 -0.5435 -0.4120 +27332TIP3 H136619 10.500 10.994 20.229 -0.1843 1.1409 -0.1273 +27332TIP3 H236620 10.574 10.946 20.106 0.7210 0.1410 0.7845 +27333TIP3 OH236621 0.533 3.978 22.015 -0.2019 -0.0027 0.2225 +27333TIP3 H136622 0.446 3.958 22.051 -0.8667 -2.4029 -2.3634 +27333TIP3 H236623 0.593 3.923 22.067 -0.3158 0.9188 1.3655 +27334TIP3 OH236624 0.846 4.830 0.482 0.1087 -0.3404 0.0103 +27334TIP3 H136625 0.782 4.845 0.412 1.3524 1.0679 -0.8849 +27334TIP3 H236626 0.883 4.916 0.500 2.2974 -1.1991 -0.0478 +27335TIP3 OH236627 9.798 7.765 22.032 0.2009 -0.5081 0.3270 +27335TIP3 H136628 9.884 7.732 22.057 0.3168 -0.9692 -0.6437 +27335TIP3 H236629 9.815 7.847 21.986 0.3462 -1.6917 -1.8763 +27336TIP3 OH236630 3.449 5.049 3.099 -0.0526 -0.3527 0.2309 +27336TIP3 H136631 3.472 5.016 3.186 0.0903 1.6385 0.9876 +27336TIP3 H236632 3.533 5.056 3.054 -0.0320 -0.5213 0.2399 +27337TIP3 OH236633 8.900 6.414 1.418 -0.3920 0.1623 0.3343 +27337TIP3 H136634 8.906 6.361 1.338 0.7248 -0.0775 0.5637 +27337TIP3 H236635 8.836 6.482 1.397 -1.1596 -0.7200 -0.2848 +27338TIP3 OH236636 8.892 2.022 3.977 -0.1185 0.1546 0.2231 +27338TIP3 H136637 8.907 1.964 3.902 -1.3208 1.2203 -0.8934 +27338TIP3 H236638 8.797 2.033 3.980 0.0454 1.6478 0.6960 +27339TIP3 OH236639 1.590 5.646 22.294 0.6673 -0.1374 0.1031 +27339TIP3 H136640 1.513 5.651 22.237 0.7172 0.9289 0.1260 +27339TIP3 H236641 1.621 5.555 22.284 -0.2383 -0.4016 -0.3584 +27340TIP3 OH236642 10.620 9.156 2.181 -0.1935 -0.3896 0.1564 +27340TIP3 H136643 10.713 9.136 2.167 0.6432 2.3373 1.0133 +27340TIP3 H236644 10.574 9.102 2.117 2.2452 0.5594 -2.6852 +27341TIP3 OH236645 0.436 0.400 19.389 -0.4837 0.0007 -0.0759 +27341TIP3 H136646 0.518 0.356 19.370 -0.0615 0.5681 0.3930 +27341TIP3 H236647 0.419 0.454 19.311 0.0165 0.5120 0.1640 +27342TIP3 OH236648 8.715 8.064 20.516 0.3117 0.1201 0.2505 +27342TIP3 H136649 8.709 8.043 20.423 -0.0209 0.5859 0.1626 +27342TIP3 H236650 8.777 8.000 20.551 -0.3527 -0.7230 -0.0789 +27343TIP3 OH236651 5.846 4.847 2.887 -0.3215 -0.1446 -0.2371 +27343TIP3 H136652 5.841 4.764 2.838 1.8025 -0.4218 -0.0790 +27343TIP3 H236653 5.833 4.915 2.821 2.1210 -0.5224 -1.2388 +27344TIP3 OH236654 8.829 9.634 20.670 -0.1847 0.1470 -0.3754 +27344TIP3 H136655 8.765 9.567 20.646 -0.5026 0.5176 -0.5800 +27344TIP3 H236656 8.910 9.585 20.686 -1.2382 -0.7071 3.0504 +27345TIP3 OH236657 6.455 10.694 19.584 0.0615 -0.0238 -0.3317 +27345TIP3 H136658 6.505 10.619 19.616 1.3648 0.5379 -0.9549 +27345TIP3 H236659 6.485 10.767 19.638 -1.2137 0.0713 0.2879 +27346TIP3 OH236660 3.276 10.561 20.028 0.2242 0.1160 -0.0204 +27346TIP3 H136661 3.342 10.548 19.959 1.7248 2.9847 0.7019 +27346TIP3 H236662 3.297 10.494 20.094 0.6325 -0.7633 -1.0047 +27347TIP3 OH236663 4.697 8.673 0.118 0.0867 1.3766 -0.3236 +27347TIP3 H136664 4.696 8.715 0.204 -0.3116 0.2414 0.2513 +27347TIP3 H236665 4.765 8.606 0.125 -0.1943 1.0369 -0.7638 +27348TIP3 OH236666 9.702 11.547 22.026 -0.0815 -0.7046 -0.2633 +27348TIP3 H136667 9.661 11.607 21.964 0.1712 0.3218 0.5271 +27348TIP3 H236668 9.795 11.570 22.023 0.0875 -1.3794 -0.2837 +27349TIP3 OH236669 0.484 5.813 19.584 -0.5687 -0.1461 -0.0344 +27349TIP3 H136670 0.398 5.855 19.582 -1.0138 -1.0402 -1.9874 +27349TIP3 H236671 0.521 5.831 19.498 1.2259 0.2178 0.7654 +27350TIP3 OH236672 1.959 11.534 22.323 0.1737 0.6371 -0.3664 +27350TIP3 H136673 1.904 11.560 22.398 0.2429 -0.7845 0.2254 +27350TIP3 H236674 1.906 11.468 22.277 0.7397 0.4100 -0.6996 +27351TIP3 OH236675 10.318 2.520 19.511 -0.5513 -0.7854 -0.5107 +27351TIP3 H136676 10.252 2.588 19.506 0.3193 0.0207 -2.9046 +27351TIP3 H236677 10.396 2.564 19.545 -0.2366 -0.7889 -1.2078 +27352TIP3 OH236678 9.394 4.066 21.571 0.0841 0.2018 0.2915 +27352TIP3 H136679 9.308 4.028 21.551 -0.1512 0.3915 0.9147 +27352TIP3 H236680 9.449 4.043 21.496 -0.1685 -0.9738 0.4554 +27353TIP3 OH236681 6.257 4.947 21.678 -0.1619 0.1765 -0.2971 +27353TIP3 H136682 6.174 4.902 21.696 0.4149 -0.5312 0.6708 +27353TIP3 H236683 6.298 4.957 21.764 0.3225 1.4084 -0.6483 +27354TIP3 OH236684 8.000 8.631 2.955 -0.4741 -0.3883 0.2861 +27354TIP3 H136685 7.960 8.715 2.934 -0.4145 -0.1091 1.2725 +27354TIP3 H236686 7.937 8.589 3.014 -1.0142 -1.5076 -1.0261 +27355TIP3 OH236687 0.097 5.749 1.728 -0.4702 -0.3339 0.2386 +27355TIP3 H136688 0.108 5.811 1.656 1.8254 -0.2617 0.5594 +27355TIP3 H236689 0.152 5.674 1.705 -2.4211 -1.8570 0.3366 +27356TIP3 OH236690 0.830 4.777 2.060 0.3524 -0.3692 0.2478 +27356TIP3 H136691 0.897 4.806 1.998 -0.4385 1.9121 0.3528 +27356TIP3 H236692 0.872 4.707 2.110 1.7606 -0.7469 -1.3697 +27357TIP3 OH236693 9.754 2.933 3.274 0.0450 -0.0644 -0.4817 +27357TIP3 H136694 9.821 2.968 3.333 -1.1313 1.8667 -0.2149 +27357TIP3 H236695 9.796 2.858 3.232 2.1702 0.7176 0.1156 +27358TIP3 OH236696 8.527 10.513 19.868 0.6018 0.6614 0.0752 +27358TIP3 H136697 8.573 10.440 19.909 1.2067 -0.1185 -1.9132 +27358TIP3 H236698 8.580 10.536 19.792 0.7368 3.5862 0.9430 +27359TIP3 OH236699 10.632 3.899 22.008 0.4533 -0.1215 0.3680 +27359TIP3 H136700 10.562 3.834 22.003 1.4904 -1.2052 -1.2560 +27359TIP3 H236701 10.597 3.976 21.964 -0.0623 -0.2937 0.4695 +27360TIP3 OH236702 0.823 6.358 20.086 -0.0275 -0.0493 -0.1459 +27360TIP3 H136703 0.837 6.440 20.040 0.9182 -0.2505 -0.2338 +27360TIP3 H236704 0.910 6.331 20.115 -0.1340 -1.5972 -1.1163 +27361TIP3 OH236705 2.333 7.457 21.647 0.5233 0.5851 -0.2282 +27361TIP3 H136706 2.427 7.447 21.631 0.9032 0.0652 1.9457 +27361TIP3 H236707 2.327 7.471 21.742 -1.6450 -0.3152 -0.1870 +27362TIP3 OH236708 5.357 9.969 0.006 -0.4937 -0.3907 -0.4165 +27362TIP3 H136709 5.283 10.027 -0.010 0.2803 1.2788 1.5673 +27362TIP3 H236710 5.330 9.916 0.081 0.3731 0.4673 0.5481 +27363TIP3 OH236711 8.750 0.681 2.625 -0.5137 -0.3900 0.0653 +27363TIP3 H136712 8.675 0.667 2.567 -0.3927 -1.3384 0.1214 +27363TIP3 H236713 8.813 0.613 2.600 -0.4538 -0.8167 1.2918 +27364TIP3 OH236714 6.140 7.671 1.447 -0.3579 0.0931 -0.2399 +27364TIP3 H136715 6.074 7.736 1.469 -0.8960 0.0060 -1.4970 +27364TIP3 H236716 6.200 7.716 1.388 -0.5107 -0.4210 -0.8010 +27365TIP3 OH236717 2.119 9.740 0.074 -0.5326 0.1481 0.2084 +27365TIP3 H136718 2.069 9.693 0.140 -1.4225 -1.2159 -1.3682 +27365TIP3 H236719 2.054 9.779 0.017 0.2194 1.7616 0.3814 +27366TIP3 OH236720 0.998 4.747 2.455 0.4465 0.2547 -0.0510 +27366TIP3 H136721 1.045 4.670 2.488 0.2823 -0.2487 -0.9571 +27366TIP3 H236722 1.034 4.762 2.368 0.5632 1.2927 0.1711 +27367TIP3 OH236723 9.713 8.019 2.008 0.2439 0.2711 -0.2124 +27367TIP3 H136724 9.647 7.995 1.944 1.2154 1.0946 -1.5813 +27367TIP3 H236725 9.688 8.106 2.039 -1.2345 -0.8360 1.9816 +27368TIP3 OH236726 4.577 5.288 2.822 -0.5142 -0.1124 0.5584 +27368TIP3 H136727 4.613 5.377 2.819 3.2450 -1.4621 -0.4590 +27368TIP3 H236728 4.635 5.237 2.765 -1.3745 -3.5881 2.5004 +27369TIP3 OH236729 9.199 11.558 1.019 -0.2216 -0.1556 -0.0096 +27369TIP3 H136730 9.173 11.578 1.109 -0.0036 -1.1297 0.2821 +27369TIP3 H236731 9.120 11.575 0.967 -0.7144 -0.7023 0.5342 +27370TIP3 OH236732 10.690 5.207 22.051 -0.4463 -0.1351 0.3309 +27370TIP3 H136733 10.686 5.196 21.956 -0.3490 1.0576 0.1665 +27370TIP3 H236734 10.760 5.149 22.080 -0.1530 -0.1475 -0.3915 +27371TIP3 OH236735 0.550 4.945 19.393 0.5123 0.6384 -0.3496 +27371TIP3 H136736 0.484 4.997 19.439 0.3392 -0.4533 0.6735 +27371TIP3 H236737 0.604 4.908 19.462 1.6743 0.8043 -1.1450 +27372TIP3 OH236738 1.737 3.002 19.069 -0.4375 0.1531 0.1770 +27372TIP3 H136739 1.693 2.922 19.098 -1.7954 0.8733 0.1779 +27372TIP3 H236740 1.768 2.981 18.981 -1.3485 -0.1746 -0.0780 +27373TIP3 OH236741 3.465 3.374 2.102 0.2922 -0.2291 -0.0975 +27373TIP3 H136742 3.462 3.318 2.025 0.4637 -0.1888 -0.1341 +27373TIP3 H236743 3.558 3.395 2.113 0.4969 -1.5553 1.0732 +27374TIP3 OH236744 4.413 6.359 1.297 -0.2864 0.1355 0.1767 +27374TIP3 H136745 4.378 6.310 1.223 1.2140 -0.7455 0.0008 +27374TIP3 H236746 4.488 6.407 1.261 -1.3654 2.1751 0.4725 +27375TIP3 OH236747 2.599 4.216 1.785 -0.1793 -0.3006 -0.6491 +27375TIP3 H136748 2.572 4.127 1.808 0.9014 -0.8296 -1.3367 +27375TIP3 H236749 2.612 4.260 1.869 -2.0447 -0.3452 -0.2916 +27376TIP3 OH236750 10.668 10.017 21.406 0.0162 -0.3605 0.0677 +27376TIP3 H136751 10.724 10.056 21.473 -0.9904 1.4869 -0.0999 +27376TIP3 H236752 10.621 9.948 21.452 -1.3280 1.4576 1.6077 +27377TIP3 OH236753 10.450 7.012 19.489 -0.1862 0.4230 0.5547 +27377TIP3 H136754 10.517 7.015 19.557 0.5248 0.0969 -0.1202 +27377TIP3 H236755 10.367 7.013 19.538 0.2680 1.8761 1.3712 +27378TIP3 OH236756 0.339 2.836 21.179 0.1330 -0.4189 -0.1314 +27378TIP3 H136757 0.391 2.916 21.168 -0.5655 0.0866 0.1403 +27378TIP3 H236758 0.380 2.772 21.121 1.0227 -0.0181 0.0500 +27379TIP3 OH236759 11.395 4.461 3.632 0.2852 -0.2651 0.0354 +27379TIP3 H136760 11.405 4.519 3.708 -0.6521 1.1808 -0.8873 +27379TIP3 H236761 11.304 4.431 3.637 -0.2185 0.9671 -1.2523 +27380TIP3 OH236762 6.860 8.817 19.870 -0.7207 -0.0738 -0.1678 +27380TIP3 H136763 6.822 8.755 19.808 0.6438 0.3178 -1.4806 +27380TIP3 H236764 6.900 8.884 19.814 1.6302 -0.3488 1.0749 +27381TIP3 OH236765 8.412 10.787 20.797 -0.2523 -0.9025 -0.0171 +27381TIP3 H136766 8.383 10.848 20.864 -0.3498 -1.1595 0.1756 +27381TIP3 H236767 8.390 10.830 20.714 -0.0333 -0.5369 0.1105 +27382TIP3 OH236768 7.336 4.639 22.378 -0.2993 -0.0638 -0.9030 +27382TIP3 H136769 7.309 4.725 22.410 0.1391 -0.2276 -0.0531 +27382TIP3 H236770 7.395 4.659 22.305 -0.4189 0.3460 -0.8945 +27383TIP3 OH236771 11.428 7.695 20.247 0.0615 -0.6298 -0.2396 +27383TIP3 H136772 11.476 7.695 20.330 -0.4571 -0.7244 0.0653 +27383TIP3 H236773 11.490 7.729 20.183 0.6062 -0.9604 0.1064 +27384TIP3 OH236774 0.836 8.425 1.058 0.7268 0.1413 -0.1433 +27384TIP3 H136775 0.806 8.484 1.127 0.3255 -0.4168 0.1685 +27384TIP3 H236776 0.855 8.343 1.104 1.5411 0.1046 -0.5287 +27385TIP3 OH236777 11.217 0.701 21.939 -0.5382 -0.2334 -0.6781 +27385TIP3 H136778 11.277 0.768 21.907 -0.3949 0.3632 0.7669 +27385TIP3 H236779 11.262 0.618 21.920 -0.2110 0.1138 -1.4655 +27386TIP3 OH236780 1.604 10.351 2.452 0.1032 0.3556 0.1227 +27386TIP3 H136781 1.631 10.285 2.515 -1.4363 -0.4368 -0.0161 +27386TIP3 H236782 1.682 10.364 2.397 0.7073 -0.6657 0.7035 +27387TIP3 OH236783 6.386 11.515 21.092 -0.3111 -0.3991 -0.2466 +27387TIP3 H136784 6.346 11.460 21.160 0.9464 -0.3347 0.5749 +27387TIP3 H236785 6.391 11.458 21.016 0.6471 -1.3306 0.4881 +27388TIP3 OH236786 11.157 11.533 3.730 0.1075 -0.5330 -0.6270 +27388TIP3 H136787 11.252 11.531 3.718 0.0323 -0.7937 -1.1671 +27388TIP3 H236788 11.131 11.441 3.732 0.1318 -0.5696 1.7486 +27389TIP3 OH236789 4.595 10.214 19.240 0.1447 0.0084 -1.1488 +27389TIP3 H136790 4.596 10.226 19.145 -1.6477 -0.7537 -1.2917 +27389TIP3 H236791 4.517 10.162 19.257 1.2226 -1.1185 0.6102 +27390TIP3 OH236792 2.682 9.562 22.329 0.6618 0.1888 -0.3488 +27390TIP3 H136793 2.594 9.586 22.298 0.9950 0.4786 -1.0935 +27390TIP3 H236794 2.740 9.584 22.256 1.2412 -0.9441 -0.2509 +27391TIP3 OH236795 1.245 1.199 20.422 0.0094 0.1120 0.1695 +27391TIP3 H136796 1.294 1.123 20.389 0.3484 0.5040 -0.2457 +27391TIP3 H236797 1.274 1.209 20.512 0.3905 0.0931 0.0507 +27392TIP3 OH236798 3.206 10.133 3.961 -0.2359 0.8373 -0.6489 +27392TIP3 H136799 3.161 10.200 3.910 -1.3291 -0.1512 -1.0081 +27392TIP3 H236800 3.136 10.081 4.001 0.5922 0.1970 0.0121 +27393TIP3 OH236801 3.114 9.958 2.449 -0.0858 0.1524 -0.7065 +27393TIP3 H136802 3.075 10.016 2.383 -0.2092 1.9651 0.8880 +27393TIP3 H236803 3.044 9.943 2.512 -0.1837 -2.1485 -1.2706 +27394TIP3 OH236804 9.155 0.752 2.821 0.3752 0.0442 -0.2367 +27394TIP3 H136805 9.169 0.658 2.815 1.7763 0.3133 -1.9051 +27394TIP3 H236806 9.239 0.787 2.852 0.0771 0.8095 -0.2695 +27395TIP3 OH236807 7.706 1.902 2.068 0.5829 -0.2541 -0.3681 +27395TIP3 H136808 7.730 1.814 2.041 -0.1673 -0.5794 0.0150 +27395TIP3 H236809 7.788 1.952 2.062 0.6979 -0.5891 -2.0889 +27396TIP3 OH236810 8.482 11.344 3.027 -0.0277 0.8747 -0.5851 +27396TIP3 H136811 8.567 11.308 3.054 -0.6185 -0.6743 -0.6726 +27396TIP3 H236812 8.420 11.273 3.043 -1.1931 1.7003 -1.2773 +27397TIP3 OH236813 7.879 7.863 21.686 0.1068 0.4407 -0.2006 +27397TIP3 H136814 7.806 7.886 21.628 -0.2673 -1.1928 -0.4109 +27397TIP3 H236815 7.955 7.905 21.646 -0.2420 -0.1863 -1.5839 +27398TIP3 OH236816 10.114 2.534 1.179 0.3986 -0.3540 -0.2439 +27398TIP3 H136817 10.059 2.525 1.101 0.1183 1.0396 -0.2235 +27398TIP3 H236818 10.073 2.604 1.230 1.0610 -0.6706 0.7542 +27399TIP3 OH236819 10.365 7.310 3.841 -0.1763 0.2325 -0.1787 +27399TIP3 H136820 10.416 7.228 3.837 1.0229 0.9689 -0.7265 +27399TIP3 H236821 10.411 7.363 3.906 -1.5415 0.1080 0.9229 +27400TIP3 OH236822 1.385 10.582 19.627 0.1314 0.2873 -0.4732 +27400TIP3 H136823 1.394 10.488 19.643 3.2318 0.6984 1.0185 +27400TIP3 H236824 1.313 10.589 19.565 -0.8092 -2.9870 0.0402 +27401TIP3 OH236825 8.540 2.085 19.322 -0.0159 0.2647 0.0403 +27401TIP3 H136826 8.521 2.131 19.240 0.8355 0.9321 0.2014 +27401TIP3 H236827 8.563 1.997 19.295 -1.7721 -0.1424 -0.2678 +27402TIP3 OH236828 4.915 1.746 18.624 0.0109 0.4808 -0.0216 +27402TIP3 H136829 4.991 1.793 18.660 -0.1181 0.3842 0.3780 +27402TIP3 H236830 4.861 1.815 18.585 1.6360 0.3230 -2.8831 +27403TIP3 OH236831 1.269 11.303 3.017 -0.3715 -0.6285 -0.3528 +27403TIP3 H136832 1.291 11.279 3.107 -0.8267 -0.9707 -0.3335 +27403TIP3 H236833 1.183 11.343 3.023 -0.4595 -0.7690 -0.6574 +27404TIP3 OH236834 10.959 1.742 19.472 0.5472 0.1076 0.6187 +27404TIP3 H136835 10.929 1.656 19.441 -1.4785 0.7291 0.6666 +27404TIP3 H236836 10.949 1.737 19.567 -1.3089 0.9137 0.5221 +27405TIP3 OH236837 5.334 11.186 2.101 0.3177 0.6778 -0.0025 +27405TIP3 H136838 5.280 11.257 2.067 1.0419 0.5731 -1.4258 +27405TIP3 H236839 5.423 11.209 2.075 0.6286 -0.4959 -0.0451 +27406TIP3 OH236840 7.363 1.414 1.507 0.1802 0.4911 -0.1302 +27406TIP3 H136841 7.395 1.385 1.593 -0.5842 0.6956 0.2330 +27406TIP3 H236842 7.396 1.349 1.446 0.1771 -0.0242 0.4089 +27407TIP3 OH236843 10.193 3.579 0.391 -0.4682 0.1465 0.7466 +27407TIP3 H136844 10.221 3.622 0.472 -1.5780 -0.0468 1.2496 +27407TIP3 H236845 10.271 3.533 0.360 0.4301 1.5687 0.8028 +27408TIP3 OH236846 7.158 1.818 0.031 0.8987 0.1673 0.2997 +27408TIP3 H136847 7.086 1.859 0.078 0.0628 1.0826 -1.6554 +27408TIP3 H236848 7.124 1.732 0.005 -0.6604 1.5757 -2.9261 +27409TIP3 OH236849 4.125 7.290 22.420 -0.0300 -0.0230 0.0234 +27409TIP3 H136850 4.205 7.334 22.447 0.1081 0.9572 -1.8075 +27409TIP3 H236851 4.145 7.256 22.332 -1.9167 1.2361 -0.9776 +27410TIP3 OH236852 8.815 4.176 2.146 -0.0808 0.2512 -0.4178 +27410TIP3 H136853 8.744 4.237 2.127 0.6704 1.1446 -0.4725 +27410TIP3 H236854 8.892 4.215 2.104 0.7386 0.0502 0.8137 +27411TIP3 OH236855 11.475 0.706 0.132 -0.5324 0.1752 -0.0953 +27411TIP3 H136856 11.539 0.635 0.134 -0.9392 -0.1934 -0.0302 +27411TIP3 H236857 11.391 0.662 0.123 -0.9826 0.5320 1.8757 +27412TIP3 OH236858 8.872 4.814 21.967 -0.1876 0.5962 -0.4101 +27412TIP3 H136859 8.795 4.756 21.963 -0.3551 0.7160 0.7704 +27412TIP3 H236860 8.842 4.891 22.015 0.2813 1.3010 -1.2147 +27413TIP3 OH236861 5.833 3.534 3.129 0.0988 -0.3414 -0.3573 +27413TIP3 H136862 5.818 3.479 3.206 0.3025 0.2840 0.1416 +27413TIP3 H236863 5.749 3.537 3.084 -0.6258 1.0556 1.0209 +27414TIP3 OH236864 10.374 3.175 1.852 0.3560 -0.1509 0.1029 +27414TIP3 H136865 10.374 3.270 1.836 0.9083 -0.0562 0.6144 +27414TIP3 H236866 10.466 3.152 1.861 0.2423 -0.8025 -0.3504 +27415TIP3 OH236867 7.177 5.628 0.427 -0.6986 0.4410 -0.2477 +27415TIP3 H136868 7.148 5.583 0.507 0.2487 -0.2386 -0.2745 +27415TIP3 H236869 7.103 5.618 0.367 -1.0362 0.1050 0.2083 +27416TIP3 OH236870 4.565 4.966 3.858 0.3377 0.7389 0.1686 +27416TIP3 H136871 4.597 5.023 3.928 -1.7016 0.5909 1.2853 +27416TIP3 H236872 4.480 4.936 3.888 -0.0026 -0.4386 -1.7913 +27417TIP3 OH236873 10.197 10.466 2.540 -0.6949 0.4382 -0.5783 +27417TIP3 H136874 10.124 10.525 2.520 -0.1026 1.5070 0.3154 +27417TIP3 H236875 10.159 10.399 2.596 -1.4279 -0.1914 -1.7923 +27418TIP3 OH236876 3.839 3.152 3.251 -0.5883 -0.9307 -0.0470 +27418TIP3 H136877 3.751 3.136 3.286 -0.5126 -1.0774 0.0749 +27418TIP3 H236878 3.888 3.073 3.272 0.2813 0.1030 2.1019 +27419TIP3 OH236879 10.696 5.708 22.376 -0.5359 0.2626 0.1722 +27419TIP3 H136880 10.702 5.783 22.316 0.5567 -0.1670 -0.2772 +27419TIP3 H236881 10.605 5.681 22.371 -0.9526 1.5557 0.3336 +27420TIP3 OH236882 10.980 4.005 0.823 0.4126 -0.3351 0.5806 +27420TIP3 H136883 10.947 4.074 0.764 -0.5827 -1.7606 -0.6091 +27420TIP3 H236884 11.019 4.053 0.896 1.2935 1.5230 -1.0077 +27421TIP3 OH236885 7.619 7.891 0.192 -0.4936 0.1092 0.2326 +27421TIP3 H136886 7.660 7.890 0.279 -3.0647 -1.5709 1.5867 +27421TIP3 H236887 7.539 7.942 0.204 -2.2641 -2.3390 -0.3010 +27422TIP3 OH236888 6.105 7.949 1.922 0.3995 0.0416 0.0496 +27422TIP3 H136889 6.054 8.028 1.903 -1.9720 -1.6840 -1.3362 +27422TIP3 H236890 6.077 7.923 2.010 0.8454 0.4738 0.3247 +27423TIP3 OH236891 7.020 5.633 0.847 0.2664 0.1607 0.2862 +27423TIP3 H136892 7.054 5.555 0.892 -1.9109 0.1884 2.1391 +27423TIP3 H236893 7.088 5.699 0.859 1.2871 -0.8603 0.3731 +27424TIP3 OH236894 3.484 8.582 1.817 0.0116 -0.0291 0.1842 +27424TIP3 H136895 3.527 8.569 1.902 0.1950 0.2888 0.1407 +27424TIP3 H236896 3.452 8.495 1.793 -0.1476 -0.0980 0.6355 +27425TIP3 OH236897 9.951 1.936 1.211 -0.5983 0.1768 0.0329 +27425TIP3 H136898 9.996 2.013 1.175 -2.0820 0.4178 -1.4146 +27425TIP3 H236899 9.978 1.934 1.303 1.4136 0.9665 -0.4915 +27426TIP3 OH236900 8.683 8.071 0.067 0.2185 0.6530 -0.2602 +27426TIP3 H136901 8.665 8.005 0.134 1.9559 1.4005 1.0217 +27426TIP3 H236902 8.775 8.058 0.044 0.5245 2.3950 -0.1905 +27427TIP3 OH236903 7.457 1.842 21.748 0.8395 -0.2078 -0.2205 +27427TIP3 H136904 7.387 1.905 21.730 0.7527 -0.4977 -0.9348 +27427TIP3 H236905 7.531 1.896 21.775 0.4033 0.1141 0.3792 +27428TIP3 OH236906 6.626 0.377 1.203 0.0776 -0.0592 -0.3165 +27428TIP3 H136907 6.683 0.309 1.238 0.0237 -0.7134 -1.4284 +27428TIP3 H236908 6.639 0.372 1.108 -0.6561 0.8390 -0.4780 +27429TIP3 OH236909 6.838 4.997 1.886 -0.1228 0.4440 0.0692 +27429TIP3 H136910 6.888 4.919 1.861 1.1550 0.6743 1.7726 +27429TIP3 H236911 6.879 5.069 1.837 -0.7244 0.2201 -0.8012 +27430TIP3 OH236912 1.310 5.357 3.355 0.3522 -0.6888 -0.4023 +27430TIP3 H136913 1.253 5.432 3.336 0.5432 -0.3476 0.3127 +27430TIP3 H236914 1.252 5.291 3.392 0.0611 -1.1757 -1.6860 +27431TIP3 OH236915 2.488 1.543 2.377 -0.1996 -0.1216 1.2796 +27431TIP3 H136916 2.398 1.558 2.349 -0.1326 -1.3183 0.3320 +27431TIP3 H236917 2.492 1.578 2.466 -0.8565 2.3457 0.4079 +27432TIP3 OH236918 0.194 6.790 0.707 0.1852 0.4115 -0.0469 +27432TIP3 H136919 0.201 6.694 0.706 1.0688 0.4597 0.3856 +27432TIP3 H236920 0.252 6.817 0.778 0.9645 1.3393 -0.9989 +27433TIP3 OH236921 2.266 2.025 3.440 0.3118 -0.2649 -0.0837 +27433TIP3 H136922 2.174 2.051 3.432 0.3323 -0.1275 0.1094 +27433TIP3 H236923 2.315 2.098 3.402 0.3477 -0.2667 -0.0409 +27434TIP3 OH236924 10.535 5.137 22.359 -0.1277 0.2055 -0.2516 +27434TIP3 H136925 10.539 5.232 22.349 -1.0912 0.4105 1.0820 +27434TIP3 H236926 10.560 5.103 22.273 -0.8386 1.6758 -1.0802 +27435TIP3 OH236927 0.723 2.827 0.272 -0.3065 -0.2530 -0.4033 +27435TIP3 H136928 0.725 2.902 0.212 0.6514 -1.2441 -1.6728 +27435TIP3 H236929 0.804 2.779 0.253 -0.8311 -1.5421 0.4764 +27436TIP3 OH236930 6.189 11.419 1.597 -0.7607 0.2800 -0.1263 +27436TIP3 H136931 6.178 11.489 1.533 -0.7536 1.4404 1.0967 +27436TIP3 H236932 6.280 11.390 1.586 -0.8983 0.1229 -0.9440 +27437TIP3 OH236933 1.530 7.665 2.535 -0.0355 0.1781 -0.3408 +27437TIP3 H136934 1.600 7.668 2.600 2.1096 -1.5445 -2.3635 +27437TIP3 H236935 1.452 7.638 2.583 0.4666 2.6655 2.1031 +27438TIP3 OH236936 0.277 4.563 22.541 -0.2200 -0.5889 0.3593 +27438TIP3 H136937 0.370 4.541 22.529 0.4432 1.4030 1.4714 +27438TIP3 H236938 0.251 4.603 22.458 0.1968 -0.2718 0.3782 +27439TIP3 OH236939 8.063 5.768 2.478 -0.3412 -0.1848 0.7550 +27439TIP3 H136940 8.158 5.769 2.480 -0.3459 1.3888 1.8499 +27439TIP3 H236941 8.040 5.683 2.441 1.4825 -0.4817 0.2524 +27440TIP3 OH236942 0.357 0.284 2.733 0.5502 0.0778 -0.2157 +27440TIP3 H136943 0.295 0.262 2.802 0.3404 -2.1830 -1.0322 +27440TIP3 H236944 0.412 0.353 2.770 1.6893 -2.3192 2.9533 +27441TIP3 OH236945 10.630 5.892 22.198 0.9173 -0.4007 0.1469 +27441TIP3 H136946 10.552 5.839 22.216 0.9893 -0.4520 0.3068 +27441TIP3 H236947 10.597 5.982 22.197 0.9346 -0.3846 0.6798 +27442TIP3 OH236948 0.323 8.850 0.266 0.2133 -0.0996 0.2800 +27442TIP3 H136949 0.265 8.782 0.232 0.4720 -0.8011 1.2139 +27442TIP3 H236950 0.295 8.929 0.221 0.8746 -1.0583 -1.9886 +27443TIP3 OH236951 1.134 0.114 22.310 0.4159 -0.2633 -0.6387 +27443TIP3 H136952 1.090 0.199 22.316 1.0278 0.0511 -0.5986 +27443TIP3 H236953 1.223 0.130 22.341 -0.2119 -1.4864 2.0816 +27444TIP3 OH236954 8.270 11.381 0.241 0.2641 -0.0030 0.0712 +27444TIP3 H136955 8.331 11.363 0.169 1.0460 0.1588 0.6741 +27444TIP3 H236956 8.312 11.342 0.318 0.3832 1.4835 0.7976 +27445TIP3 OH236957 5.795 5.358 3.698 -0.0140 -0.4246 0.2597 +27445TIP3 H136958 5.871 5.412 3.715 2.0992 -2.6194 -1.5294 +27445TIP3 H236959 5.770 5.378 3.608 -0.7489 -0.6877 0.3949 +27446TIP3 OH236960 9.772 8.512 2.364 -0.2474 -0.6683 0.0622 +27446TIP3 H136961 9.825 8.450 2.415 1.3180 1.6784 1.4598 +27446TIP3 H236962 9.717 8.556 2.429 1.5413 2.1466 -0.1556 +27447TIP3 OH236963 5.092 8.856 3.010 0.3805 0.5273 0.4718 +27447TIP3 H136964 5.071 8.895 2.925 -0.8901 0.7299 0.8615 +27447TIP3 H236965 5.114 8.765 2.989 1.6344 0.9566 -0.2340 +27448TIP3 OH236966 10.700 5.915 1.316 0.3634 0.5872 -0.1774 +27448TIP3 H136967 10.755 5.924 1.394 0.4092 1.3223 -0.2882 +27448TIP3 H236968 10.677 6.005 1.292 0.4819 0.3790 -1.1049 +27449TIP3 OH236969 5.511 5.189 2.781 0.1562 0.1712 -0.0757 +27449TIP3 H136970 5.592 5.228 2.814 0.9683 -0.7490 -0.9297 +27449TIP3 H236971 5.442 5.231 2.833 1.2330 0.2287 1.3912 +27450TIP3 OH236972 6.275 3.759 1.575 -0.2369 -0.0763 -0.4144 +27450TIP3 H136973 6.196 3.813 1.582 0.4293 0.8484 0.0341 +27450TIP3 H236974 6.245 3.671 1.601 -0.6962 0.6579 1.7605 +27451TIP3 OH236975 10.190 2.270 18.668 -0.0102 -0.3953 -0.7258 +27451TIP3 H136976 10.144 2.198 18.626 -0.2310 -0.1787 -0.8578 +27451TIP3 H236977 10.241 2.229 18.738 -1.5667 -0.4668 0.4109 +27452TIP3 OH236978 8.007 11.295 21.437 -0.3205 -0.1278 -0.8079 +27452TIP3 H136979 7.952 11.231 21.392 0.2239 -1.3287 0.1794 +27452TIP3 H236980 8.066 11.243 21.491 -1.0363 1.2003 1.4416 +27453TIP3 OH236981 4.235 4.476 19.963 0.2448 -0.1624 0.0990 +27453TIP3 H136982 4.158 4.429 19.995 -0.1006 0.4787 0.2486 +27453TIP3 H236983 4.210 4.569 19.970 2.5108 0.3715 4.2797 +27454TIP3 OH236984 10.461 7.384 22.329 0.3565 -0.3610 -0.3048 +27454TIP3 H136985 10.469 7.462 22.384 -2.2674 -1.0954 1.2618 +27454TIP3 H236986 10.423 7.317 22.386 -1.4916 -1.5017 -2.6836 +27455TIP3 OH236987 5.829 6.900 1.000 0.2250 0.5382 0.0323 +27455TIP3 H136988 5.751 6.862 1.042 -0.3304 0.2984 -1.1814 +27455TIP3 H236989 5.889 6.826 0.991 -0.8973 -0.1872 -2.4258 +27456TIP3 OH236990 5.216 3.619 0.389 -0.1771 0.0712 -0.2062 +27456TIP3 H136991 5.249 3.699 0.429 -1.6204 -0.6020 2.5863 +27456TIP3 H236992 5.290 3.559 0.392 0.1955 0.5346 0.0173 +27457TIP3 OH236993 3.669 8.259 19.019 -0.1999 0.2275 -0.3579 +27457TIP3 H136994 3.681 8.192 19.087 1.8999 0.7953 -0.0844 +27457TIP3 H236995 3.729 8.233 18.949 0.4331 1.6130 -0.3725 +27458TIP3 OH236996 11.346 0.758 0.864 0.0674 0.5833 0.3261 +27458TIP3 H136997 11.305 0.816 0.927 0.8697 1.5553 -0.0136 +27458TIP3 H236998 11.280 0.745 0.796 -0.0508 1.2800 0.3022 +27459TIP3 OH236999 9.655 10.714 0.300 -0.1718 -0.3950 -0.0313 +27459TIP3 H137000 9.688 10.701 0.389 -1.8134 -0.4192 0.6161 +27459TIP3 H237001 9.638 10.625 0.268 -2.0127 -0.3418 0.6490 +27460TIP3 OH237002 7.031 6.841 21.419 0.0865 0.7931 -0.0960 +27460TIP3 H137003 7.013 6.935 21.417 -1.1057 0.6508 1.8523 +27460TIP3 H237004 6.959 6.804 21.470 1.8680 -0.8396 1.3627 +27461TIP3 OH237005 8.674 10.549 19.601 0.0219 -0.0657 -0.3742 +27461TIP3 H137006 8.669 10.641 19.575 -0.0138 -0.1550 -0.6868 +27461TIP3 H237007 8.734 10.548 19.675 -1.0657 0.4065 0.5356 +27462TIP3 OH237008 3.720 9.901 3.280 0.3121 -0.5410 0.0868 +27462TIP3 H137009 3.708 9.965 3.210 0.9054 0.2619 0.6882 +27462TIP3 H237010 3.813 9.879 3.276 0.2104 -0.9972 0.1948 +27463TIP3 OH237011 1.563 5.363 2.850 -0.7422 -0.2720 0.0503 +27463TIP3 H137012 1.577 5.363 2.755 -3.5630 -1.4889 -0.4745 +27463TIP3 H237013 1.523 5.447 2.868 1.5411 0.7837 0.5776 +27464TIP3 OH237014 5.742 3.161 21.930 -0.0419 -0.0161 0.1647 +27464TIP3 H137015 5.703 3.189 21.848 -3.0144 -2.9206 0.3929 +27464TIP3 H237016 5.675 3.179 21.996 0.8739 -0.9051 1.3860 +27465TIP3 OH237017 3.627 7.328 3.557 0.4522 0.3190 0.6717 +27465TIP3 H137018 3.543 7.326 3.511 1.6551 -0.1731 -1.6371 +27465TIP3 H237019 3.663 7.415 3.538 0.9066 0.1624 0.8008 +27466TIP3 OH237020 10.873 2.219 22.132 -0.6367 0.2392 -0.0622 +27466TIP3 H137021 10.890 2.230 22.225 0.5556 -1.7336 0.0109 +27466TIP3 H237022 10.931 2.282 22.089 -1.5604 1.5133 0.5044 +27467TIP3 OH237023 10.553 5.249 19.768 -0.0306 -0.1083 -0.5002 +27467TIP3 H137024 10.572 5.279 19.857 -0.2261 0.3673 -0.6151 +27467TIP3 H237025 10.632 5.204 19.741 -0.0701 -0.5080 0.0192 +27468TIP3 OH237026 10.939 3.850 0.255 -0.1077 -0.2458 -0.2674 +27468TIP3 H137027 10.853 3.814 0.235 0.2872 0.0938 -2.9213 +27468TIP3 H237028 10.931 3.884 0.344 -2.7840 -0.0267 -0.5316 +27469TIP3 OH237029 0.837 1.795 2.565 -0.0816 -0.4249 -0.3894 +27469TIP3 H137030 0.897 1.840 2.506 -0.5944 -1.3895 -1.6844 +27469TIP3 H237031 0.757 1.783 2.514 -0.8984 -0.3889 0.8435 +27470TIP3 OH237032 7.577 2.839 2.985 -0.0532 0.7750 0.1002 +27470TIP3 H137033 7.574 2.864 2.893 -0.5952 -1.9002 -0.6706 +27470TIP3 H237034 7.536 2.753 2.988 0.8902 0.3419 2.7022 +27471TIP3 OH237035 6.169 2.818 21.945 -0.3679 0.1394 0.0742 +27471TIP3 H137036 6.253 2.799 21.988 1.3749 -0.2976 -3.1811 +27471TIP3 H237037 6.184 2.903 21.901 -1.3009 -0.3353 -1.2165 +27472TIP3 OH237038 2.421 1.745 21.442 -0.2866 0.0847 -0.2487 +27472TIP3 H137039 2.483 1.817 21.449 0.8125 -0.9481 1.2090 +27472TIP3 H237040 2.428 1.698 21.525 0.2638 -2.6294 -1.6796 +27473TIP3 OH237041 7.828 0.660 1.751 0.8303 0.5178 0.1610 +27473TIP3 H137042 7.840 0.594 1.683 2.2330 1.7826 -0.8725 +27473TIP3 H237043 7.740 0.696 1.735 0.5548 -0.2279 -0.0289 +27474TIP3 OH237044 3.391 3.932 2.710 0.3416 -0.5044 0.1664 +27474TIP3 H137045 3.412 3.886 2.629 -2.0833 0.6740 -1.2312 +27474TIP3 H237046 3.358 3.864 2.769 -1.8195 -0.8853 -1.3638 +27475TIP3 OH237047 7.657 6.777 3.440 0.3584 0.2388 0.6361 +27475TIP3 H137048 7.745 6.771 3.477 0.2001 -0.8975 0.8658 +27475TIP3 H237049 7.631 6.686 3.424 -0.6414 0.5745 0.2469 +27476TIP3 OH237050 0.750 11.006 20.096 0.2711 -0.3714 0.1480 +27476TIP3 H137051 0.810 10.938 20.126 -1.4863 -1.2689 1.7816 +27476TIP3 H237052 0.672 10.959 20.067 -0.9028 0.8810 1.1213 +27477TIP3 OH237053 5.889 4.535 20.327 -0.0438 0.0708 0.0827 +27477TIP3 H137054 5.955 4.545 20.259 -1.1423 -1.3747 -1.2470 +27477TIP3 H237055 5.940 4.526 20.408 1.3978 -0.8929 -0.8843 +27478TIP3 OH237056 1.467 4.032 3.822 -0.2142 0.2029 -0.0698 +27478TIP3 H137057 1.463 4.036 3.726 1.7706 -0.2270 -0.1985 +27478TIP3 H237058 1.474 4.123 3.849 1.3479 0.2274 -0.4800 +27479TIP3 OH237059 5.368 4.910 20.648 0.0994 -0.2418 -0.5249 +27479TIP3 H137060 5.391 4.818 20.659 1.8011 0.1647 -0.3594 +27479TIP3 H237061 5.317 4.913 20.567 -0.8024 -1.4342 -0.0293 +27480TIP3 OH237062 1.633 10.313 1.325 0.1001 -0.0002 0.2186 +27480TIP3 H137063 1.546 10.279 1.308 -0.5879 0.4894 2.3640 +27480TIP3 H237064 1.670 10.255 1.392 2.6532 -1.9174 -2.5660 +27481TIP3 OH237065 10.383 6.387 19.609 -0.2919 -0.1047 0.0373 +27481TIP3 H137066 10.328 6.447 19.660 -0.4857 -0.6101 0.4245 +27481TIP3 H237067 10.464 6.379 19.659 0.2977 0.9049 -0.6993 +27482TIP3 OH237068 7.914 3.343 22.420 -0.1270 -0.0190 -0.1753 +27482TIP3 H137069 7.854 3.350 22.495 -0.6031 -0.7264 -0.4845 +27482TIP3 H237070 7.998 3.375 22.454 -0.0997 -1.1889 0.9418 +27483TIP3 OH237071 2.918 1.218 3.719 0.1539 0.1338 0.1887 +27483TIP3 H137072 2.840 1.204 3.665 -0.5806 -2.7097 1.7661 +27483TIP3 H237073 2.888 1.273 3.792 -0.4362 -0.9233 0.7709 +27484TIP3 OH237074 2.980 4.018 19.261 0.3892 -0.0215 0.3647 +27484TIP3 H137075 2.902 4.073 19.262 1.2531 1.2358 1.3100 +27484TIP3 H237076 2.962 3.950 19.327 -0.3137 -0.3707 -0.1707 +27485TIP3 OH237077 1.808 2.264 1.431 -0.2892 0.5984 -0.4009 +27485TIP3 H137078 1.885 2.227 1.474 -0.3036 0.9210 -0.1007 +27485TIP3 H237079 1.739 2.200 1.447 0.1492 -0.2050 -1.5378 +27486TIP3 OH237080 11.262 3.692 20.403 -0.2613 -0.4479 -0.5413 +27486TIP3 H137081 11.300 3.763 20.351 -1.2395 0.3489 -0.1969 +27486TIP3 H237082 11.212 3.736 20.471 -0.7202 -1.4735 -0.1929 +27487TIP3 OH237083 9.167 4.917 22.214 -0.0569 0.0672 0.1229 +27487TIP3 H137084 9.117 4.835 22.208 -0.7882 0.4153 1.1459 +27487TIP3 H237085 9.253 4.895 22.178 -1.4118 -0.0711 -3.3794 +27488TIP3 OH237086 2.064 8.519 1.056 -0.6387 -0.1958 -0.1132 +27488TIP3 H137087 1.991 8.578 1.079 0.0025 -0.0132 1.6075 +27488TIP3 H237088 2.140 8.577 1.050 -0.0258 -0.8001 1.4468 +27489TIP3 OH237089 7.228 4.923 3.088 0.4232 0.2254 -0.0309 +27489TIP3 H137090 7.315 4.882 3.090 -0.3034 -1.4602 -0.7338 +27489TIP3 H237091 7.192 4.897 3.003 -0.7236 1.0014 0.1973 +27490TIP3 OH237092 10.855 5.083 20.057 0.0383 0.3940 -0.9061 +27490TIP3 H137093 10.932 5.130 20.089 1.5904 -2.6115 0.0783 +27490TIP3 H237094 10.787 5.104 20.121 1.1571 0.0334 0.4553 +27491TIP3 OH237095 11.386 3.526 19.099 -0.3254 -0.0342 0.1277 +27491TIP3 H137096 11.371 3.613 19.062 0.8117 0.2958 0.4145 +27491TIP3 H237097 11.399 3.470 19.023 0.6403 0.3802 -0.0193 +27492TIP3 OH237098 5.725 7.411 21.500 0.4639 -0.3298 -0.5709 +27492TIP3 H137099 5.779 7.401 21.579 -0.2069 -1.1427 -0.2055 +27492TIP3 H237100 5.694 7.501 21.504 -1.9358 -1.1354 1.6722 +27493TIP3 OH237101 8.604 7.928 4.075 -0.1705 0.0958 -0.3555 +27493TIP3 H137102 8.673 7.886 4.127 -0.5124 1.6756 1.4653 +27493TIP3 H237103 8.637 8.016 4.057 -0.6230 0.0056 -1.7581 +27494TIP3 OH237104 2.677 3.316 3.288 0.4245 -0.4872 -0.2518 +27494TIP3 H137105 2.619 3.240 3.294 -0.9800 0.3736 -1.9047 +27494TIP3 H237106 2.622 3.390 3.315 1.6986 0.0078 1.1118 +27495TIP3 OH237107 3.716 7.512 21.709 -0.2330 -0.4385 -0.1367 +27495TIP3 H137108 3.637 7.565 21.717 -0.8587 -1.3070 -0.3170 +27495TIP3 H237109 3.768 7.555 21.641 -0.7159 -0.0538 -0.2656 +27496TIP3 OH237110 2.475 9.477 21.088 0.2336 -0.0559 -0.4089 +27496TIP3 H137111 2.491 9.491 20.995 -2.6526 1.1751 -0.8071 +27496TIP3 H237112 2.447 9.386 21.094 1.0166 -0.3225 -0.6157 +27497TIP3 OH237113 11.324 6.898 2.707 -0.5592 -0.3411 0.3962 +27497TIP3 H137114 11.241 6.872 2.667 0.0074 -0.8482 -0.4834 +27497TIP3 H237115 11.300 6.925 2.795 -1.8075 0.5073 -0.1572 +27498TIP3 OH237116 3.479 2.374 2.307 0.1579 0.2809 -0.3312 +27498TIP3 H137117 3.476 2.411 2.219 0.2865 0.8181 -0.1139 +27498TIP3 H237118 3.564 2.329 2.311 0.3300 0.5983 -0.3517 +27499TIP3 OH237119 8.552 0.365 19.187 0.2259 -0.3341 0.0437 +27499TIP3 H137120 8.497 0.349 19.263 1.1946 -0.1267 0.7999 +27499TIP3 H237121 8.611 0.289 19.183 0.8815 0.1628 0.1362 +27500TIP3 OH237122 6.628 3.027 21.764 0.0624 0.2601 0.4469 +27500TIP3 H137123 6.656 3.111 21.802 -0.4978 2.4895 -3.5212 +27500TIP3 H237124 6.704 2.997 21.714 -0.3267 -0.7070 0.4107 +27501TIP3 OH237125 1.247 0.074 18.645 0.1099 -0.2349 -0.1451 +27501TIP3 H137126 1.329 0.025 18.636 0.3457 0.3702 -1.5594 +27501TIP3 H237127 1.179 0.008 18.640 0.4875 -0.6918 0.5726 +27502TIP3 OH237128 1.105 7.155 21.457 -0.0158 -0.1372 -0.0485 +27502TIP3 H137129 1.183 7.198 21.421 1.2800 -1.6843 0.8194 +27502TIP3 H237130 1.130 7.064 21.467 -1.1651 -0.2429 2.4603 +27503TIP3 OH237131 11.301 8.435 2.064 0.3357 0.1762 0.1419 +27503TIP3 H137132 11.295 8.378 1.988 -0.0378 -1.7035 1.5090 +27503TIP3 H237133 11.354 8.509 2.035 0.7513 -0.8116 -1.7291 +27504TIP3 OH237134 2.598 1.819 19.379 0.2822 -0.1611 0.0708 +27504TIP3 H137135 2.537 1.870 19.431 -1.7902 -0.4377 -1.9544 +27504TIP3 H237136 2.556 1.808 19.294 3.2718 -0.1729 -1.5660 +27505TIP3 OH237137 7.138 8.542 3.850 0.2644 -0.4855 -0.0039 +27505TIP3 H137138 7.188 8.462 3.835 0.9073 -0.3920 1.5169 +27505TIP3 H237139 7.047 8.516 3.837 0.5631 -1.0887 -1.0007 +27506TIP3 OH237140 0.810 6.601 19.956 -0.2118 -0.5038 0.0102 +27506TIP3 H137141 0.735 6.605 19.897 -1.2006 2.5563 1.2320 +27506TIP3 H237142 0.884 6.627 19.903 -0.7666 0.4379 -0.3236 +27507TIP3 OH237143 0.080 6.172 0.819 0.0823 0.0195 -0.2234 +27507TIP3 H137144 0.117 6.092 0.782 -1.3913 -0.0228 -1.6870 +27507TIP3 H237145 0.037 6.144 0.900 -0.9377 -0.7930 -1.0283 +27508TIP3 OH237146 6.634 0.309 1.997 -0.1095 0.1387 0.4343 +27508TIP3 H137147 6.599 0.270 2.076 2.4794 -0.9649 1.1274 +27508TIP3 H237148 6.724 0.276 1.991 0.1244 1.0058 -2.4064 +27509TIP3 OH237149 5.847 2.629 0.859 0.0520 -0.0273 -0.1768 +27509TIP3 H137150 5.901 2.659 0.932 -1.0213 0.1229 0.5689 +27509TIP3 H237151 5.897 2.653 0.781 1.8824 -1.4375 0.4963 +27510TIP3 OH237152 5.411 3.687 3.418 0.0180 -0.6816 0.1157 +27510TIP3 H137153 5.416 3.735 3.500 0.6058 0.5552 -0.6000 +27510TIP3 H237154 5.502 3.672 3.393 -0.1557 -1.3119 -0.1518 +27511TIP3 OH237155 5.580 1.137 20.838 -0.2317 0.2480 0.0814 +27511TIP3 H137156 5.672 1.162 20.827 -0.0581 -0.2279 0.4578 +27511TIP3 H237157 5.582 1.061 20.896 -0.8664 0.2571 0.1211 +27512TIP3 OH237158 0.712 9.063 19.831 -0.3107 -0.2555 0.0125 +27512TIP3 H137159 0.769 9.137 19.849 -0.9831 0.3467 -0.2697 +27512TIP3 H237160 0.768 8.998 19.788 0.7052 -0.6506 1.8337 +27513TIP3 OH237161 10.569 7.170 22.134 -0.4294 0.1060 -0.2507 +27513TIP3 H137162 10.521 7.247 22.163 -1.9181 -1.0534 0.4882 +27513TIP3 H237163 10.654 7.204 22.105 -0.2524 1.7777 2.0170 +27514TIP3 OH237164 1.687 3.544 0.079 0.2124 -0.5770 -0.1058 +27514TIP3 H137165 1.774 3.581 0.065 -0.6363 1.5834 -0.0395 +27514TIP3 H237166 1.655 3.587 0.159 -1.3692 -0.3999 -0.7879 +27515TIP3 OH237167 0.451 2.776 19.893 0.4312 0.1117 -0.3956 +27515TIP3 H137168 0.468 2.682 19.898 0.7164 0.1947 0.3561 +27515TIP3 H237169 0.537 2.816 19.904 0.3045 0.4576 -0.6835 +27516TIP3 OH237170 4.610 1.494 2.588 -0.0954 0.1489 0.5761 +27516TIP3 H137171 4.619 1.399 2.580 -2.3509 -0.5029 3.9628 +27516TIP3 H237172 4.661 1.517 2.665 -2.1686 1.1077 1.7327 +27517TIP3 OH237173 2.742 9.981 2.107 -0.6267 0.5057 0.2380 +27517TIP3 H137174 2.666 9.997 2.163 -0.9370 2.6780 -0.6949 +27517TIP3 H237175 2.704 9.968 2.019 0.0289 4.4266 -0.8210 +27518TIP3 OH237176 7.755 10.960 0.635 -0.1939 0.2510 0.0158 +27518TIP3 H137177 7.824 10.954 0.701 -0.4305 0.1804 0.2569 +27518TIP3 H237178 7.709 11.041 0.657 0.2424 0.6643 -0.5652 +27519TIP3 OH237179 9.954 8.002 0.548 -0.1090 -0.0045 0.2681 +27519TIP3 H137180 9.886 8.037 0.491 -0.2815 0.3415 0.6761 +27519TIP3 H237181 9.998 7.935 0.496 -0.3330 0.2318 -0.2258 +27520TIP3 OH237182 11.548 4.764 22.127 0.6669 0.6146 0.0011 +27520TIP3 H137183 11.500 4.702 22.072 -0.5391 2.0953 -0.6929 +27520TIP3 H237184 11.634 4.725 22.138 0.4253 -0.4621 -1.6371 +27521TIP3 OH237185 1.680 5.087 3.234 -0.6792 -0.5569 -0.5248 +27521TIP3 H137186 1.612 5.087 3.302 -0.8904 1.5400 -0.6755 +27521TIP3 H237187 1.716 5.175 3.236 -0.5341 -0.4983 -2.9927 +27522TIP3 OH237188 7.359 10.567 3.657 0.0338 -0.3494 -0.4464 +27522TIP3 H137189 7.309 10.643 3.627 1.8510 0.8705 -0.4815 +27522TIP3 H237190 7.443 10.574 3.612 0.6625 -1.7519 0.4479 +27523TIP3 OH237191 2.101 1.959 2.004 0.3926 0.0979 -0.0159 +27523TIP3 H137192 2.066 1.913 2.081 -2.4669 -0.2372 -1.3689 +27523TIP3 H237193 2.064 2.047 2.010 1.7253 0.6714 -0.0392 +27524TIP3 OH237194 4.742 1.818 20.229 0.3521 -0.6773 -0.2027 +27524TIP3 H137195 4.804 1.883 20.264 -0.0561 -0.2759 -0.2080 +27524TIP3 H237196 4.668 1.871 20.199 0.4248 -1.0659 -1.0985 +27525TIP3 OH237197 5.268 5.276 20.283 0.5651 -0.1401 -0.5990 +27525TIP3 H137198 5.301 5.212 20.220 1.2879 -0.2656 -0.0996 +27525TIP3 H237199 5.178 5.248 20.301 -0.0579 0.5577 -2.4402 +27526TIP3 OH237200 3.170 0.646 2.348 0.0356 0.6059 0.0705 +27526TIP3 H137201 3.210 0.648 2.435 1.8653 0.4296 -0.7175 +27526TIP3 H237202 3.173 0.737 2.318 0.8992 0.4267 -0.4237 +27527TIP3 OH237203 1.635 10.585 3.570 0.3430 0.2214 0.0703 +27527TIP3 H137204 1.575 10.628 3.631 -0.9330 -0.8598 -0.3823 +27527TIP3 H237205 1.656 10.501 3.611 3.8170 1.6271 1.5466 +27528TIP3 OH237206 7.386 1.318 3.159 0.0130 0.1797 -0.0247 +27528TIP3 H137207 7.405 1.371 3.236 1.1165 -0.0768 -0.1053 +27528TIP3 H237208 7.364 1.231 3.194 1.9666 -0.3601 -0.0161 +27529TIP3 OH237209 4.457 4.461 22.262 0.2361 -0.0463 0.0608 +27529TIP3 H137210 4.488 4.529 22.322 -0.8958 1.3333 -0.8358 +27529TIP3 H237211 4.533 4.404 22.249 2.0635 2.4158 -1.0344 +27530TIP3 OH237212 7.901 5.331 2.965 0.0760 0.2344 -0.1372 +27530TIP3 H137213 7.938 5.419 2.964 -0.2287 0.3643 -0.7023 +27530TIP3 H237214 7.923 5.295 2.878 0.8971 -0.5484 0.3756 +27531TIP3 OH237215 1.085 10.074 18.250 -0.0481 0.2448 1.0464 +27531TIP3 H137216 1.140 10.138 18.204 0.3112 -0.1344 0.9420 +27531TIP3 H237217 1.002 10.074 18.201 -0.3929 1.3101 1.6011 +27532TIP3 OH237218 9.348 0.232 3.584 0.2167 0.5130 0.0203 +27532TIP3 H137219 9.365 0.285 3.662 -0.9151 -0.1091 0.7169 +27532TIP3 H237220 9.383 0.146 3.605 -0.1383 0.3281 -0.1252 +27533TIP3 OH237221 8.183 9.122 22.495 0.0299 -0.1320 -0.9402 +27533TIP3 H137222 8.279 9.122 22.500 0.0489 -0.7646 -1.2498 +27533TIP3 H237223 8.159 9.030 22.496 -0.5923 0.0302 -0.6655 +27534TIP3 OH237224 11.229 5.247 3.243 0.0779 -0.2160 0.3054 +27534TIP3 H137225 11.149 5.248 3.191 0.0151 -1.6147 0.3131 +27534TIP3 H237226 11.207 5.293 3.324 -0.5150 -0.0196 0.0359 +27535TIP3 OH237227 2.719 6.288 4.308 0.2649 -0.4502 0.2950 +27535TIP3 H137228 2.733 6.257 4.219 0.6689 0.1283 0.1501 +27535TIP3 H237229 2.773 6.230 4.362 0.1285 -0.7136 0.1505 +27536TIP3 OH237230 6.011 5.911 4.777 0.1379 -0.3114 -0.2041 +27536TIP3 H137231 6.037 5.957 4.697 1.0802 0.1353 0.3377 +27536TIP3 H237232 5.999 5.821 4.749 -1.0117 0.0976 -1.1415 +27537TIP3 OH237233 5.538 5.462 4.074 -0.1424 -0.3158 -0.2883 +27537TIP3 H137234 5.490 5.542 4.097 -0.8103 -0.0336 -2.3939 +27537TIP3 H237235 5.532 5.407 4.152 1.4033 2.0977 1.7239 +27538TIP3 OH237236 6.380 2.297 0.670 0.1116 0.4151 0.0053 +27538TIP3 H137237 6.303 2.255 0.708 2.1749 -2.2247 1.6021 +27538TIP3 H237238 6.420 2.345 0.743 0.7544 0.5492 -0.4197 +27539TIP3 OH237239 10.741 6.993 0.932 -0.3335 0.1038 -0.1739 +27539TIP3 H137240 10.722 6.924 0.868 0.3935 0.6018 -0.9575 +27539TIP3 H237241 10.837 7.003 0.928 -0.2687 0.0959 1.0580 +27540TIP3 OH237242 8.607 8.146 2.431 -0.2902 -0.4555 -0.3447 +27540TIP3 H137243 8.671 8.217 2.444 -0.4284 -0.6532 1.7041 +27540TIP3 H237244 8.582 8.154 2.339 1.9144 0.2701 -0.9512 +27541TIP3 OH237245 10.005 11.407 20.345 -0.0868 -0.3864 -0.1353 +27541TIP3 H137246 10.088 11.450 20.326 -0.3702 0.3727 0.2935 +27541TIP3 H237247 9.999 11.407 20.441 -1.1140 0.6738 -0.1625 +27542TIP3 OH237248 5.162 0.129 20.988 0.6394 0.0334 0.2322 +27542TIP3 H137249 5.241 0.168 20.952 0.5451 0.0214 0.0096 +27542TIP3 H237250 5.115 0.095 20.912 0.8457 -0.7496 0.4422 +27543TIP3 OH237251 7.860 4.868 19.829 -0.2634 -0.3855 -0.9264 +27543TIP3 H137252 7.945 4.840 19.863 -0.7550 -0.2753 0.4394 +27543TIP3 H237253 7.841 4.949 19.876 -1.5804 -0.9271 -0.4877 +27544TIP3 OH237254 7.062 11.438 2.924 0.5066 0.1104 -0.7737 +27544TIP3 H137255 7.108 11.359 2.895 -1.2744 -1.0085 -0.7184 +27544TIP3 H237256 7.043 11.422 3.016 1.0578 1.0941 -0.4779 +27545TIP3 OH237257 10.752 1.889 1.541 -0.0864 -0.1545 -0.4795 +27545TIP3 H137258 10.837 1.934 1.534 0.2130 -0.7692 -0.8739 +27545TIP3 H237259 10.729 1.895 1.633 -0.7548 2.0840 -0.7406 +27546TIP3 OH237260 11.439 9.589 1.398 0.1306 -0.5486 0.1248 +27546TIP3 H137261 11.433 9.507 1.447 -0.9207 -0.8096 -0.4270 +27546TIP3 H237262 11.380 9.577 1.324 -0.8445 1.1080 0.6036 +27547TIP3 OH237263 8.529 4.534 1.543 0.0018 -0.0325 -0.3678 +27547TIP3 H137264 8.585 4.484 1.602 1.1628 3.9189 2.2817 +27547TIP3 H237265 8.442 4.528 1.581 0.7544 2.5366 2.0937 +27548TIP3 OH237266 10.785 6.055 1.766 0.2614 0.6304 0.1611 +27548TIP3 H137267 10.842 6.027 1.837 0.3694 1.1892 0.3045 +27548TIP3 H237268 10.761 5.975 1.720 -0.7042 0.1330 1.4904 +27549TIP3 OH237269 11.394 0.608 1.991 0.0269 -0.3357 -0.5099 +27549TIP3 H137270 11.354 0.545 1.932 0.0745 -0.5340 -0.3307 +27549TIP3 H237271 11.487 0.609 1.966 -0.0977 0.1966 -0.9914 +27550TIP3 OH237272 1.569 3.071 19.290 -0.4663 -0.6258 -0.2920 +27550TIP3 H137273 1.643 3.104 19.240 -1.1064 -1.6154 -2.0179 +27550TIP3 H237274 1.513 3.147 19.305 0.2708 -0.1141 -0.1138 +27551TIP3 OH237275 9.813 8.001 20.188 -0.5636 -0.0602 0.1088 +27551TIP3 H137276 9.846 8.091 20.184 -2.0170 0.7673 3.3299 +27551TIP3 H237277 9.720 8.008 20.166 -0.5233 -0.9396 -0.4018 +27552TIP3 OH237278 9.186 2.026 2.072 0.4033 -0.1157 0.2375 +27552TIP3 H137279 9.232 2.069 2.000 0.9956 0.0535 0.7114 +27552TIP3 H237280 9.095 2.052 2.061 0.7089 1.0408 0.3602 +27553TIP3 OH237281 6.583 10.686 19.256 0.4002 0.3450 0.3710 +27553TIP3 H137282 6.614 10.769 19.219 2.6630 0.0253 1.3943 +27553TIP3 H237283 6.625 10.681 19.342 0.0552 -1.7151 0.4673 +27554TIP3 OH237284 7.895 1.868 3.765 -0.0500 0.1999 0.2484 +27554TIP3 H137285 7.823 1.840 3.709 1.7883 -2.2636 -1.0776 +27554TIP3 H237286 7.921 1.953 3.730 -2.3394 1.2461 0.8968 +27555TIP3 OH237287 3.383 10.652 0.123 0.2192 -0.1429 -0.1480 +27555TIP3 H137288 3.345 10.713 0.060 -0.3490 -0.6278 -0.2903 +27555TIP3 H237289 3.465 10.623 0.082 0.6567 0.7520 0.0676 +27556TIP3 OH237290 0.174 5.913 20.996 -0.1944 -0.4648 0.1124 +27556TIP3 H137291 0.106 5.878 21.054 1.1549 -0.4718 1.7549 +27556TIP3 H237292 0.240 5.949 21.055 1.7833 -1.4604 -1.3702 +27557TIP3 OH237293 8.771 1.689 21.575 -0.2838 0.3950 -0.7893 +27557TIP3 H137294 8.749 1.600 21.602 -0.2981 0.7421 0.3932 +27557TIP3 H237295 8.686 1.733 21.567 -0.2288 0.5923 -0.3122 +27558TIP3 OH237296 4.226 8.363 0.828 -0.1831 0.4834 0.3528 +27558TIP3 H137297 4.164 8.403 0.766 -1.7511 0.5511 1.8954 +27558TIP3 H237298 4.312 8.383 0.792 -1.0287 0.8044 -1.6188 +27559TIP3 OH237299 9.900 5.089 22.203 -0.5000 -0.5454 0.0519 +27559TIP3 H137300 9.817 5.091 22.251 -0.3349 -0.9397 0.3672 +27559TIP3 H237301 9.880 5.043 22.121 -0.3869 -1.5455 0.5613 +27560TIP3 OH237302 4.801 7.424 1.396 -0.4022 0.4226 -0.1967 +27560TIP3 H137303 4.741 7.458 1.329 -1.2857 -0.8155 -0.0558 +27560TIP3 H237304 4.746 7.413 1.474 -0.0379 -0.9060 -0.1170 +27561TIP3 OH237305 4.120 7.042 1.469 0.4334 0.0400 0.0457 +27561TIP3 H137306 4.065 6.975 1.427 0.3008 -0.9816 1.7548 +27561TIP3 H237307 4.206 7.000 1.477 0.4526 0.2126 0.7891 +27562TIP3 OH237308 4.076 0.770 2.156 -0.6229 0.1146 -0.2757 +27562TIP3 H137309 4.035 0.691 2.191 -1.1870 -0.3436 -1.8774 +27562TIP3 H237310 4.019 0.841 2.184 -2.1200 -0.4335 -1.7676 +27563TIP3 OH237311 4.245 4.531 3.607 0.1798 0.1298 0.2567 +27563TIP3 H137312 4.340 4.520 3.595 -0.1855 -1.9575 -1.5755 +27563TIP3 H237313 4.209 4.520 3.519 -1.8617 -0.3046 1.0861 +27564TIP3 OH237314 1.931 6.791 0.043 0.6728 0.0757 -0.0673 +27564TIP3 H137315 1.996 6.759 0.104 0.9584 -0.2262 -0.5271 +27564TIP3 H237316 1.972 6.783 -0.043 -0.1299 -0.5305 -0.4011 +27565TIP3 OH237317 2.443 11.291 20.901 -0.0093 -0.4306 0.4472 +27565TIP3 H137318 2.525 11.302 20.949 0.0743 0.0897 0.1881 +27565TIP3 H237319 2.407 11.379 20.893 -0.3923 -0.6041 0.1981 +27566TIP3 OH237320 2.666 1.126 20.776 -0.1918 -0.3361 0.0969 +27566TIP3 H137321 2.614 1.162 20.848 -0.8254 1.0387 -1.0029 +27566TIP3 H237322 2.731 1.193 20.757 -0.0582 -0.6666 -0.6529 +27567TIP3 OH237323 8.595 5.022 1.318 -0.0964 0.3191 0.4849 +27567TIP3 H137324 8.621 5.114 1.315 0.2451 0.2226 -1.9217 +27567TIP3 H237325 8.678 4.974 1.319 -0.1168 0.0722 -2.0264 +27568TIP3 OH237326 6.940 3.428 21.505 -0.6281 0.2996 -0.0410 +27568TIP3 H137327 6.884 3.497 21.540 0.7471 2.2181 -1.3986 +27568TIP3 H237328 7.020 3.474 21.478 1.4019 -2.2078 1.2629 +27569TIP3 OH237329 6.744 6.279 0.596 -0.0146 0.7213 -0.0678 +27569TIP3 H137330 6.807 6.228 0.647 -2.1205 -0.3460 1.6096 +27569TIP3 H237331 6.773 6.370 0.606 2.9144 0.1265 -1.8338 +27570TIP3 OH237332 1.059 1.587 3.890 0.1072 -0.2440 -0.3894 +27570TIP3 H137333 1.074 1.681 3.889 0.9372 -0.3595 0.0281 +27570TIP3 H237334 1.128 1.552 3.946 -1.4798 -0.8860 1.2737 +27571TIP3 OH237335 1.431 1.288 2.241 0.4225 -0.7111 0.1952 +27571TIP3 H137336 1.385 1.211 2.209 -2.1866 -0.3678 2.7402 +27571TIP3 H237337 1.483 1.256 2.315 -1.5660 0.0599 1.9978 +27572TIP3 OH237338 4.573 4.392 1.158 0.1176 0.1879 0.0576 +27572TIP3 H137339 4.577 4.428 1.247 -1.6555 -0.3134 0.3874 +27572TIP3 H237340 4.638 4.322 1.157 -0.6253 -0.5548 1.3523 +27573TIP3 OH237341 8.387 6.237 21.610 -0.5069 0.6630 0.3166 +27573TIP3 H137342 8.476 6.202 21.612 -0.3247 1.1344 0.3645 +27573TIP3 H237343 8.337 6.172 21.560 0.1520 1.0606 -0.8887 +27574TIP3 OH237344 1.176 10.832 20.645 0.4992 -0.3338 0.3951 +27574TIP3 H137345 1.242 10.772 20.608 -0.2338 -1.6917 1.2391 +27574TIP3 H237346 1.174 10.905 20.583 0.6398 -1.6776 -1.2785 +27575TIP3 OH237347 4.221 6.427 0.462 0.0598 0.2992 0.1711 +27575TIP3 H137348 4.164 6.457 0.532 0.4021 -0.4376 0.7904 +27575TIP3 H237349 4.163 6.410 0.388 -0.2077 1.8680 -0.0175 +27576TIP3 OH237350 4.310 7.956 20.160 -0.0805 0.7681 -0.5875 +27576TIP3 H137351 4.218 7.945 20.180 -0.2335 3.0389 0.3184 +27576TIP3 H237352 4.310 8.003 20.076 0.2666 0.2995 -0.8503 +27577TIP3 OH237353 3.456 6.216 20.886 0.1816 0.2734 0.6088 +27577TIP3 H137354 3.374 6.252 20.853 0.1734 -0.6622 -0.4663 +27577TIP3 H237355 3.522 6.243 20.822 0.1143 -1.8397 -0.4590 +27578TIP3 OH237356 5.981 10.640 2.598 0.4266 -0.2780 0.2779 +27578TIP3 H137357 6.070 10.674 2.609 -0.6957 2.7548 0.9049 +27578TIP3 H237358 5.938 10.658 2.682 -0.4954 -2.8361 0.4364 +27579TIP3 OH237359 1.772 7.040 2.203 0.0853 -0.1772 0.2845 +27579TIP3 H137360 1.772 7.036 2.108 -2.2050 -1.3638 0.2509 +27579TIP3 H237361 1.854 7.084 2.226 0.3930 0.7088 -2.2300 +27580TIP3 OH237362 6.845 6.956 1.731 -0.0077 0.0038 0.1995 +27580TIP3 H137363 6.847 6.968 1.637 -1.0406 -1.0851 0.0210 +27580TIP3 H237364 6.757 6.924 1.750 0.2505 -0.0045 1.5009 +27581TIP3 OH237365 9.427 5.272 20.722 -0.0168 0.1291 0.2427 +27581TIP3 H137366 9.469 5.250 20.639 -0.6717 0.2106 -0.1202 +27581TIP3 H237367 9.366 5.200 20.738 -0.9599 0.8184 -0.1081 +27582TIP3 OH237368 6.453 8.923 3.200 0.5422 0.1341 -0.0381 +27582TIP3 H137369 6.458 8.828 3.192 0.2409 -0.2743 3.1886 +27582TIP3 H237370 6.544 8.952 3.203 0.7734 -0.5684 2.4321 +27583TIP3 OH237371 10.739 9.805 21.955 -0.0060 -0.1118 -0.3473 +27583TIP3 H137372 10.651 9.821 21.990 0.5285 0.9480 0.5707 +27583TIP3 H237373 10.774 9.734 22.010 -0.0303 -0.0549 -0.2587 +27584TIP3 OH237374 6.332 4.122 20.058 0.2570 -0.1909 -0.7397 +27584TIP3 H137375 6.305 4.033 20.040 0.3605 -0.2461 -0.6250 +27584TIP3 H237376 6.254 4.175 20.041 -0.2292 -0.4502 0.5901 +27585TIP3 OH237377 10.477 9.593 3.224 -0.0516 0.2398 -0.2203 +27585TIP3 H137378 10.514 9.675 3.256 -2.0211 0.0830 2.7636 +27585TIP3 H237379 10.500 9.529 3.290 -0.7449 -1.0976 -1.2256 +27586TIP3 OH237380 6.787 0.078 20.334 -0.1023 0.2961 -0.3043 +27586TIP3 H137381 6.776 0.073 20.239 -0.5431 1.5285 -0.3292 +27586TIP3 H237382 6.860 0.138 20.347 -1.5905 2.1118 0.1592 +27587TIP3 OH237383 2.547 8.376 1.300 -0.5126 -0.2621 0.1723 +27587TIP3 H137384 2.631 8.367 1.344 0.2235 -1.4882 -1.3733 +27587TIP3 H237385 2.569 8.419 1.217 -1.6466 0.7332 0.3570 +27588TIP3 OH237386 0.767 7.796 0.671 -0.3796 0.2815 -0.4564 +27588TIP3 H137387 0.819 7.815 0.593 -1.2422 -1.7483 -1.6058 +27588TIP3 H237388 0.824 7.820 0.744 1.9393 -1.1883 -1.6499 +27589TIP3 OH237389 7.486 8.707 2.944 -0.3734 -0.1710 -0.4268 +27589TIP3 H137390 7.544 8.726 2.870 -0.1845 -0.8544 -0.4555 +27589TIP3 H237391 7.430 8.784 2.949 0.6612 0.6021 -0.2725 +27590TIP3 OH237392 9.406 7.476 21.081 0.0307 0.1313 -0.6206 +27590TIP3 H137393 9.457 7.555 21.060 1.1008 -0.1676 0.6604 +27590TIP3 H237394 9.315 7.506 21.082 0.4485 1.4973 0.2934 +27591TIP3 OH237395 5.783 4.532 1.006 -0.0895 0.0202 -0.7023 +27591TIP3 H137396 5.871 4.494 1.003 0.3994 1.0911 -0.4384 +27591TIP3 H237397 5.726 4.459 1.031 1.0286 -0.1940 1.4091 +27592TIP3 OH237398 10.667 9.660 1.240 0.3571 0.3135 0.1556 +27592TIP3 H137399 10.573 9.658 1.218 0.0737 0.6575 1.2702 +27592TIP3 H237400 10.704 9.722 1.177 0.0810 -0.7562 -1.1185 +27593TIP3 OH237401 9.152 5.864 2.652 0.2028 -0.2530 -0.2457 +27593TIP3 H137402 9.133 5.814 2.732 -0.2493 1.2527 0.6268 +27593TIP3 H237403 9.247 5.859 2.643 0.1271 -1.6296 -0.4365 +27594TIP3 OH237404 11.415 1.193 0.668 0.0383 -0.0128 0.2044 +27594TIP3 H137405 11.369 1.156 0.592 0.2422 -0.6428 0.3817 +27594TIP3 H237406 11.447 1.117 0.716 1.3558 0.4134 0.0352 +27595TIP3 OH237407 4.071 9.684 0.767 0.0719 -0.3857 -0.0550 +27595TIP3 H137408 4.000 9.748 0.779 -0.1248 -0.5638 -0.2650 +27595TIP3 H237409 4.147 9.737 0.744 0.3095 -0.0769 1.3622 +27596TIP3 OH237410 7.096 1.206 3.637 0.0041 0.7253 -0.3170 +27596TIP3 H137411 7.162 1.137 3.641 0.3893 1.1213 0.5563 +27596TIP3 H237412 7.131 1.276 3.693 -2.7377 -0.4487 3.2826 +27597TIP3 OH237413 1.359 -0.025 3.305 -0.0639 -0.4379 0.0988 +27597TIP3 H137414 1.332 -0.015 3.397 0.5495 0.4834 0.1981 +27597TIP3 H237415 1.426 0.043 3.293 -0.3844 -0.3245 -1.1289 +27598TIP3 OH237416 8.134 5.400 3.553 0.6329 -0.4662 0.4601 +27598TIP3 H137417 8.121 5.382 3.646 -0.4563 0.4977 0.5240 +27598TIP3 H237418 8.098 5.488 3.540 -0.3039 -1.0213 -1.0894 +27599TIP3 OH237419 10.895 8.033 1.213 -0.4356 -0.4268 -0.3469 +27599TIP3 H137420 10.844 7.957 1.186 -0.1268 -0.3600 -1.1317 +27599TIP3 H237421 10.865 8.104 1.157 -1.0464 0.1600 0.6809 +27600TIP3 OH237422 4.492 3.164 1.872 0.6264 0.1007 -0.2139 +27600TIP3 H137423 4.567 3.114 1.905 0.0712 -1.0908 -0.6826 +27600TIP3 H237424 4.415 3.115 1.902 -0.0165 1.7185 0.9039 +27601TIP3 OH237425 8.203 5.326 0.062 -0.3474 0.4298 -0.1989 +27601TIP3 H137426 8.122 5.375 0.070 -0.9324 -0.7249 2.0090 +27601TIP3 H237427 8.193 5.274 -0.017 -0.3877 2.5751 -1.6721 +27602TIP3 OH237428 9.471 11.478 2.813 0.3302 -0.2394 -0.5460 +27602TIP3 H137429 9.402 11.541 2.793 -0.3604 -1.4152 -2.0966 +27602TIP3 H237430 9.551 11.520 2.784 -0.2197 -0.3625 -2.3561 +27603TIP3 OH237431 9.413 7.638 2.416 -0.0657 -0.6281 0.0777 +27603TIP3 H137432 9.440 7.612 2.328 0.1763 0.7705 -0.2820 +27603TIP3 H237433 9.378 7.727 2.406 2.3685 0.6394 1.7418 +27604TIP3 OH237434 10.026 1.153 20.186 -0.1429 0.1372 -0.5424 +27604TIP3 H137435 10.084 1.077 20.186 -1.9119 -1.2821 -1.6972 +27604TIP3 H237436 9.950 1.126 20.238 -1.2642 0.7083 -1.8169 +27605TIP3 OH237437 4.615 4.900 20.880 -0.5091 -0.3483 0.1824 +27605TIP3 H137438 4.701 4.881 20.917 0.2077 0.6485 -0.8688 +27605TIP3 H237439 4.599 4.992 20.901 -0.3364 0.0822 -1.3804 +27606TIP3 OH237440 6.221 8.948 20.027 0.3592 -0.4001 -0.6682 +27606TIP3 H137441 6.197 8.948 20.119 0.4337 0.7207 -0.6447 +27606TIP3 H237442 6.313 8.976 20.026 -0.1637 1.4344 -1.1952 +27607TIP3 OH237443 5.355 2.040 0.503 -0.2428 -0.1013 0.5577 +27607TIP3 H137444 5.406 1.972 0.547 0.1439 0.4373 0.9565 +27607TIP3 H237445 5.408 2.119 0.512 -0.5163 0.1743 -0.2237 +27608TIP3 OH237446 0.452 2.985 2.666 -0.0642 0.5999 -0.4150 +27608TIP3 H137447 0.413 2.897 2.672 -0.7744 0.9962 1.9965 +27608TIP3 H237448 0.501 2.984 2.584 1.2360 -2.6051 0.2217 +27609TIP3 OH237449 7.070 3.055 19.968 -0.4820 0.2156 -0.0719 +27609TIP3 H137450 6.986 3.057 20.015 -1.6314 -0.5076 -1.9423 +27609TIP3 H237451 7.045 3.032 19.878 1.7813 -0.3789 -0.5966 +27610TIP3 OH237452 0.191 0.883 4.145 0.0630 -0.5609 0.2373 +27610TIP3 H137453 0.111 0.896 4.094 0.2707 -0.3357 -0.0368 +27610TIP3 H237454 0.260 0.922 4.091 0.0718 1.0955 1.3965 +27611TIP3 OH237455 11.264 5.606 20.504 0.1140 0.3303 0.4514 +27611TIP3 H137456 11.207 5.678 20.528 0.9591 0.7410 1.2922 +27611TIP3 H237457 11.208 5.546 20.454 -0.2335 2.2967 -1.7158 +27612TIP3 OH237458 5.331 8.206 21.087 0.4887 -0.2074 0.6125 +27612TIP3 H137459 5.352 8.298 21.105 0.2355 -0.1306 0.5136 +27612TIP3 H237460 5.236 8.205 21.077 0.4041 -0.6224 1.4010 +27613TIP3 OH237461 6.171 8.422 3.847 -0.6743 0.2318 -0.3596 +27613TIP3 H137462 6.246 8.451 3.899 0.1089 -1.4441 -0.4615 +27613TIP3 H237463 6.134 8.502 3.811 0.3397 1.2093 0.6746 +27614TIP3 OH237464 2.189 2.915 3.165 -0.2423 -0.3331 -0.4967 +27614TIP3 H137465 2.184 3.007 3.138 0.9320 0.6122 2.1534 +27614TIP3 H237466 2.244 2.874 3.098 -0.6584 0.9142 -1.6535 +27615TIP3 OH237467 0.846 5.289 0.636 -0.2629 0.3190 0.1058 +27615TIP3 H137468 0.847 5.338 0.718 -0.3890 -1.2290 1.0740 +27615TIP3 H237469 0.786 5.216 0.652 0.4788 -0.5816 -1.0090 +27616TIP3 OH237470 3.487 4.606 0.094 0.2410 0.2853 0.3549 +27616TIP3 H137471 3.418 4.642 0.150 0.0706 0.9962 -0.3026 +27616TIP3 H237472 3.441 4.549 0.033 0.3259 0.1502 0.4183 +27617TIP3 OH237473 10.321 3.259 3.402 0.5887 -0.5962 0.3913 +27617TIP3 H137474 10.308 3.353 3.411 -1.5253 -0.4491 -2.6437 +27617TIP3 H237475 10.403 3.251 3.352 -0.4313 -0.1631 -1.4327 +27618TIP3 OH237476 8.852 7.550 1.782 -0.4277 0.3667 0.6151 +27618TIP3 H137477 8.841 7.606 1.705 -0.6055 -1.4612 -0.7687 +27618TIP3 H237478 8.762 7.526 1.807 -0.3184 -1.6023 -0.6549 +27619TIP3 OH237479 11.569 1.397 20.244 0.1909 -0.2454 -0.3636 +27619TIP3 H137480 11.498 1.435 20.192 0.4898 0.8142 -0.0143 +27619TIP3 H237481 11.612 1.336 20.184 -1.1470 -1.0947 -0.5092 +27620TIP3 OH237482 2.538 4.810 0.585 0.2836 -0.4125 0.2565 +27620TIP3 H137483 2.453 4.850 0.602 0.5832 0.6393 -0.5576 +27620TIP3 H237484 2.530 4.773 0.497 0.7965 0.1104 -0.0192 +27621TIP3 OH237485 2.288 11.065 2.653 -0.2759 -0.5285 0.7561 +27621TIP3 H137486 2.219 11.127 2.676 1.3861 2.1174 -0.7884 +27621TIP3 H237487 2.260 11.030 2.568 -0.2671 -0.3160 0.6636 +27622TIP3 OH237488 8.277 11.500 22.082 -0.2033 -0.0518 0.1635 +27622TIP3 H137489 8.193 11.545 22.075 0.2863 0.8906 0.1424 +27622TIP3 H237490 8.285 11.451 22.001 0.2713 1.6712 -0.8812 +27623TIP3 OH237491 10.186 4.252 0.123 -0.0554 0.3241 -0.0589 +27623TIP3 H137492 10.280 4.254 0.104 0.2349 -0.5486 1.1545 +27623TIP3 H237493 10.144 4.241 0.038 0.9644 0.3076 -0.5703 +27624TIP3 OH237494 9.323 3.436 21.403 -0.5401 -0.0852 0.3531 +27624TIP3 H137495 9.232 3.464 21.410 -0.8159 -1.1506 1.3845 +27624TIP3 H237496 9.320 3.356 21.350 -0.1564 0.0784 0.0802 +27625TIP3 OH237497 6.111 10.086 1.489 0.0761 -0.4397 0.0020 +27625TIP3 H137498 6.096 10.127 1.404 -2.1317 0.9277 0.9575 +27625TIP3 H237499 6.033 10.109 1.541 0.7282 -2.3303 1.9790 +27626TIP3 OH237500 1.969 9.472 20.576 -0.3212 0.4998 0.1294 +27626TIP3 H137501 1.960 9.390 20.624 -0.3786 0.8049 0.6505 +27626TIP3 H237502 2.001 9.447 20.489 2.1068 0.1099 1.0622 +27627TIP3 OH237503 1.426 6.110 19.707 -0.0741 0.1518 -0.5600 +27627TIP3 H137504 1.508 6.091 19.753 -0.5288 0.1050 0.2531 +27627TIP3 H237505 1.424 6.047 19.636 0.0043 -0.6996 0.1680 +27628TIP3 OH237506 4.571 4.086 21.745 0.1253 -1.2454 0.1550 +27628TIP3 H137507 4.632 4.049 21.809 -0.0433 -2.3753 -0.3032 +27628TIP3 H237508 4.562 4.017 21.679 -1.0337 -0.7842 -0.1848 +27629TIP3 OH237509 7.813 7.770 1.078 -0.5165 -0.3755 -0.0589 +27629TIP3 H137510 7.752 7.706 1.042 -0.3499 -0.1354 -0.7765 +27629TIP3 H237511 7.761 7.819 1.142 -1.6115 0.9821 -1.8864 +27630TIP3 OH237512 8.171 11.083 22.023 0.2337 -0.4479 -0.4608 +27630TIP3 H137513 8.122 11.108 22.102 -1.3740 1.0707 -1.8487 +27630TIP3 H237514 8.158 11.156 21.963 1.2260 -1.6517 -2.2279 +27631TIP3 OH237515 3.878 8.013 1.552 0.1189 -0.3114 0.3460 +27631TIP3 H137516 3.813 7.983 1.489 -1.3792 -2.0656 2.5563 +27631TIP3 H237517 3.858 8.106 1.564 0.3839 0.0328 -1.6136 +27632TIP3 OH237518 8.265 9.423 21.546 0.2018 0.1941 0.0395 +27632TIP3 H137519 8.309 9.430 21.461 1.2093 -0.9459 0.4486 +27632TIP3 H237520 8.308 9.489 21.600 -1.0021 1.5023 -0.5387 +27633TIP3 OH237521 7.877 8.225 21.447 0.1422 -1.0280 -0.2718 +27633TIP3 H137522 7.879 8.221 21.543 -0.2815 1.1173 -0.1150 +27633TIP3 H237523 7.937 8.297 21.426 0.3289 -1.5666 -1.6391 +27634TIP3 OH237524 0.641 8.682 1.517 0.0402 -0.0742 0.5331 +27634TIP3 H137525 0.658 8.734 1.595 2.1825 1.4080 -0.8229 +27634TIP3 H237526 0.571 8.729 1.471 0.4624 0.4300 0.3920 +27635TIP3 OH237527 1.765 9.486 2.829 0.3756 -0.3109 0.6390 +27635TIP3 H137528 1.689 9.517 2.877 1.8853 -1.7488 4.3870 +27635TIP3 H237529 1.830 9.556 2.838 1.1376 -1.1498 2.1078 +27636TIP3 OH237530 11.427 4.694 0.110 -0.5774 -0.2179 0.0686 +27636TIP3 H137531 11.441 4.605 0.143 1.1828 0.1970 0.5791 +27636TIP3 H237532 11.507 4.741 0.135 -1.8765 1.7815 0.6979 +27637TIP3 OH237533 1.734 1.903 1.702 0.1793 -0.1194 0.6134 +27637TIP3 H137534 1.721 1.813 1.671 -0.5544 -0.8739 2.8635 +27637TIP3 H237535 1.646 1.932 1.727 0.6285 0.5908 1.4353 +27638TIP3 OH237536 2.990 11.170 19.570 0.1798 -0.0808 -0.0627 +27638TIP3 H137537 3.048 11.097 19.592 1.0175 0.6026 0.1002 +27638TIP3 H237538 3.020 11.241 19.627 -0.7514 0.3262 -0.0708 +27639TIP3 OH237539 4.872 2.565 2.433 -0.1487 0.1558 -0.0099 +27639TIP3 H137540 4.857 2.642 2.488 -0.0305 -0.3472 0.7546 +27639TIP3 H237541 4.967 2.557 2.428 -0.1353 -0.7207 1.0890 +27640TIP3 OH237542 -0.023 3.114 22.172 0.4035 0.1219 -0.0501 +27640TIP3 H137543 0.040 3.186 22.163 -1.3433 2.0751 2.0423 +27640TIP3 H237544 0.020 3.039 22.130 2.5885 2.1932 -1.8214 +27641TIP3 OH237545 5.370 8.391 3.435 0.7004 0.3885 -0.1379 +27641TIP3 H137546 5.363 8.310 3.486 1.2593 0.3137 -0.1790 +27641TIP3 H237547 5.430 8.446 3.485 1.3246 0.2821 -0.7564 +27642TIP3 OH237548 0.579 10.885 0.681 -0.5594 0.3802 -0.0420 +27642TIP3 H137549 0.598 10.963 0.734 -1.3147 0.4100 0.2007 +27642TIP3 H237550 0.593 10.812 0.741 -1.0562 0.3967 0.1030 +27643TIP3 OH237551 9.860 4.235 0.401 0.1835 0.1871 0.5683 +27643TIP3 H137552 9.865 4.329 0.384 -0.8091 0.0499 -0.5851 +27643TIP3 H237553 9.826 4.228 0.491 -1.9537 0.9610 -0.1181 +27644TIP3 OH237554 7.465 4.735 22.144 -0.0542 -0.9380 0.1293 +27644TIP3 H137555 7.421 4.664 22.098 0.5951 -0.5736 -1.0855 +27644TIP3 H237556 7.556 4.729 22.118 0.1163 -0.0002 0.4480 +27645TIP3 OH237557 6.208 3.311 19.798 0.0881 0.8733 -0.7331 +27645TIP3 H137558 6.158 3.392 19.789 -4.2948 -1.4870 -0.6402 +27645TIP3 H237559 6.217 3.278 19.709 0.8553 0.9188 -0.6768 +27646TIP3 OH237560 0.158 5.154 0.552 -0.7020 0.1199 -0.1807 +27646TIP3 H137561 0.101 5.223 0.517 0.8215 1.2347 -0.5569 +27646TIP3 H237562 0.100 5.101 0.607 -2.1740 0.9693 -0.8494 +27647TIP3 OH237563 4.723 8.852 21.059 -0.4869 -0.3147 -0.0278 +27647TIP3 H137564 4.689 8.855 20.970 1.9078 -0.9652 -1.0544 +27647TIP3 H237565 4.689 8.770 21.095 -0.0150 -0.9488 -1.0000 +27648TIP3 OH237566 3.575 10.278 1.323 0.1338 -0.1657 -0.4081 +27648TIP3 H137567 3.606 10.262 1.233 2.8303 -2.6431 0.7956 +27648TIP3 H237568 3.642 10.335 1.360 -1.1910 1.1897 -0.0289 +27649TIP3 OH237569 0.671 9.996 0.899 0.2928 0.2940 -0.0398 +27649TIP3 H137570 0.692 9.905 0.920 0.9936 0.0679 -1.6262 +27649TIP3 H237571 0.756 10.038 0.888 0.0113 1.4219 1.6649 +27650TIP3 OH237572 2.684 4.136 19.747 -0.7172 -0.1337 -0.0929 +27650TIP3 H137573 2.682 4.079 19.824 -1.9355 0.3750 0.2700 +27650TIP3 H237574 2.619 4.100 19.687 -0.7168 0.2430 -0.3247 +27651TIP3 OH237575 0.989 6.735 18.851 0.6112 0.0569 -0.2995 +27651TIP3 H137576 1.051 6.790 18.898 0.8113 -0.5851 0.2047 +27651TIP3 H237577 1.036 6.707 18.773 0.9091 -0.3186 0.0129 +27652TIP3 OH237578 4.230 6.115 1.386 0.1129 0.0267 0.6432 +27652TIP3 H137579 4.138 6.133 1.369 0.3131 0.2154 -0.3003 +27652TIP3 H237580 4.237 6.019 1.384 0.6093 -0.0375 -3.4756 +27653TIP3 OH237581 0.252 10.766 20.899 0.0044 -0.2546 0.3464 +27653TIP3 H137582 0.302 10.762 20.818 0.1585 -2.1113 0.5072 +27653TIP3 H237583 0.297 10.706 20.959 -0.4564 0.6068 1.6207 +27654TIP3 OH237584 1.530 5.979 20.457 0.1342 -0.4955 -0.1884 +27654TIP3 H137585 1.575 6.002 20.539 -0.5107 -1.7061 0.5418 +27654TIP3 H237586 1.448 6.029 20.460 0.0893 -0.5751 -0.0624 +27655TIP3 OH237587 2.685 5.741 20.087 0.6617 0.1824 0.7633 +27655TIP3 H137588 2.591 5.722 20.095 0.8108 -0.5759 0.8599 +27655TIP3 H237589 2.703 5.802 20.159 0.2018 0.5119 0.6061 +27656TIP3 OH237590 9.896 5.205 2.196 0.3471 -0.7756 0.4323 +27656TIP3 H137591 9.970 5.195 2.256 -1.4676 0.2358 2.9946 +27656TIP3 H237592 9.934 5.249 2.119 2.9310 -2.9086 0.3400 +27657TIP3 OH237593 2.174 3.971 20.664 -0.5939 -0.1164 0.0306 +27657TIP3 H137594 2.127 3.987 20.582 -0.4230 -1.0183 -0.2564 +27657TIP3 H237595 2.144 4.041 20.722 -0.3739 0.8122 -0.9332 +27658TIP3 OH237596 1.905 7.107 3.045 0.1738 0.1046 0.2947 +27658TIP3 H137597 1.983 7.157 3.021 0.3378 -0.2687 0.0352 +27658TIP3 H237598 1.871 7.074 2.961 0.2957 -0.5473 0.4960 +27659TIP3 OH237599 9.230 11.062 0.751 0.5606 -0.3294 0.0568 +27659TIP3 H137600 9.211 11.131 0.815 -0.3242 -1.3535 0.9345 +27659TIP3 H237601 9.322 11.075 0.729 0.0210 2.1465 -1.0907 +27660TIP3 OH237602 3.253 3.655 1.046 0.4990 -0.3867 0.5267 +27660TIP3 H137603 3.169 3.701 1.055 -0.0111 -1.5307 1.8367 +27660TIP3 H237604 3.313 3.723 1.015 -1.0416 0.2947 -1.1842 +27661TIP3 OH237605 5.871 11.090 0.708 0.0181 -0.1942 0.1242 +27661TIP3 H137606 5.822 11.046 0.776 -0.4707 -0.7213 -0.5596 +27661TIP3 H237607 5.962 11.090 0.739 -0.0270 -1.3867 0.2819 +27662TIP3 OH237608 5.948 8.510 20.377 -0.5383 -0.2905 -0.4013 +27662TIP3 H137609 5.877 8.571 20.356 -0.4512 -0.0119 0.0937 +27662TIP3 H237610 5.904 8.428 20.398 -0.8709 0.3641 1.7214 +27663TIP3 OH237611 10.147 9.547 3.017 0.2136 0.0594 -0.0010 +27663TIP3 H137612 10.143 9.642 3.012 0.2926 0.2208 2.1069 +27663TIP3 H237613 10.059 9.518 2.989 0.5438 0.6268 -1.7720 +27664TIP3 OH237614 11.055 3.496 21.960 0.0863 0.3917 -0.1645 +27664TIP3 H137615 11.140 3.468 21.926 1.1636 1.0605 1.7843 +27664TIP3 H237616 11.012 3.539 21.887 1.6688 0.5442 -1.0494 +27665TIP3 OH237617 10.469 2.507 0.290 0.2900 0.2321 0.8367 +27665TIP3 H137618 10.487 2.547 0.205 -0.8822 -1.1985 -0.1574 +27665TIP3 H237619 10.471 2.413 0.272 -1.4933 -0.0774 2.0477 +27666TIP3 OH237620 0.592 1.473 0.377 -0.2052 0.0126 0.7181 +27666TIP3 H137621 0.523 1.529 0.340 -0.5666 1.2568 3.0542 +27666TIP3 H237622 0.671 1.496 0.327 -0.3427 2.7040 1.5921 +27667TIP3 OH237623 3.944 1.890 20.676 -0.1396 0.1364 0.2953 +27667TIP3 H137624 3.852 1.883 20.651 -0.1961 -0.8021 0.7334 +27667TIP3 H237625 3.977 1.800 20.673 0.2307 0.1752 2.0753 +27668TIP3 OH237626 4.275 1.878 19.684 -0.2565 -0.0532 -0.3406 +27668TIP3 H137627 4.262 1.958 19.734 0.2978 -0.3583 0.3214 +27668TIP3 H237628 4.340 1.829 19.735 -2.1193 -1.8857 0.4062 +27669TIP3 OH237629 10.149 5.214 3.162 0.0519 -0.5238 0.2621 +27669TIP3 H137630 10.098 5.284 3.121 0.3118 -1.8442 -2.5674 +27669TIP3 H237631 10.236 5.251 3.173 0.1090 -0.2824 -0.9038 +27670TIP3 OH237632 1.048 6.835 0.810 -0.8438 0.2068 0.6778 +27670TIP3 H137633 0.988 6.897 0.770 -1.4979 -1.0687 -0.4183 +27670TIP3 H237634 0.995 6.757 0.825 0.1400 -0.3756 1.2351 +27671TIP3 OH237635 7.844 5.300 22.239 0.3740 -0.4866 -0.3484 +27671TIP3 H137636 7.885 5.376 22.199 -1.8210 1.1650 0.3624 +27671TIP3 H237637 7.768 5.281 22.184 -1.2734 0.2883 1.5364 +27672TIP3 OH237638 4.228 9.721 20.656 -0.0620 0.0415 -0.2117 +27672TIP3 H137639 4.192 9.633 20.644 1.7880 -0.9021 0.6324 +27672TIP3 H237640 4.322 9.710 20.642 0.2154 1.8971 -0.0698 +27673TIP3 OH237641 4.774 9.578 0.519 0.2412 -0.2142 0.0607 +27673TIP3 H137642 4.682 9.562 0.539 -0.0540 1.4695 0.1969 +27673TIP3 H237643 4.772 9.642 0.447 1.2931 0.1912 0.3698 +27674TIP3 OH237644 7.990 8.622 2.368 0.0703 0.4865 -0.5842 +27674TIP3 H137645 7.916 8.625 2.429 1.1552 0.5517 0.7547 +27674TIP3 H237646 7.966 8.553 2.306 -1.0576 0.4272 -0.1164 +27675TIP3 OH237647 0.284 10.076 2.799 0.5329 0.0220 0.0886 +27675TIP3 H137648 0.269 9.996 2.849 -2.0700 -0.0151 -0.5869 +27675TIP3 H237649 0.198 10.118 2.794 1.4190 1.8534 -1.2799 +27676TIP3 OH237650 3.364 3.255 20.833 -0.2314 0.4245 -0.0323 +27676TIP3 H137651 3.450 3.283 20.801 -0.0204 -0.0939 0.0705 +27676TIP3 H237652 3.371 3.160 20.840 -0.4256 0.4833 1.1178 +27677TIP3 OH237653 0.788 3.277 20.308 0.0850 0.5161 -0.2503 +27677TIP3 H137654 0.763 3.354 20.256 -1.7885 0.5788 0.6459 +27677TIP3 H237655 0.859 3.307 20.364 0.4271 1.1323 -0.9924 +27678TIP3 OH237656 6.867 4.753 1.788 0.0277 -0.2182 0.1902 +27678TIP3 H137657 6.870 4.704 1.870 -0.7491 -0.2005 0.2391 +27678TIP3 H237658 6.815 4.698 1.729 -0.0133 0.0927 -0.0646 +27679TIP3 OH237659 3.924 4.545 3.188 -0.3231 0.0411 0.4072 +27679TIP3 H137660 3.897 4.509 3.272 -0.1433 -0.6344 0.1788 +27679TIP3 H237661 3.866 4.504 3.124 -1.4155 1.6212 0.3289 +27680TIP3 OH237662 8.340 4.237 19.283 -0.6227 -0.7342 -0.0031 +27680TIP3 H137663 8.390 4.160 19.258 -0.7869 -0.5429 -0.9592 +27680TIP3 H237664 8.249 4.213 19.266 -0.6426 -0.1877 -0.7088 +27681TIP3 OH237665 3.698 11.197 2.656 0.2478 0.0952 0.0879 +27681TIP3 H137666 3.748 11.128 2.613 0.3078 0.2224 -0.0442 +27681TIP3 H237667 3.613 11.156 2.676 0.3407 -0.0652 0.1539 +27682TIP3 OH237668 6.749 11.453 20.529 0.0036 0.1158 0.4973 +27682TIP3 H137669 6.796 11.378 20.491 0.8657 0.3023 1.1524 +27682TIP3 H237670 6.748 11.518 20.459 -2.0444 -0.9893 -0.5934 +27683TIP3 OH237671 10.593 4.864 0.191 0.3445 -0.2984 0.5223 +27683TIP3 H137672 10.526 4.900 0.133 1.2660 0.3405 -0.1745 +27683TIP3 H237673 10.557 4.780 0.221 -0.0687 -0.7403 -1.1311 +27684TIP3 OH237674 1.706 8.713 21.728 -0.1838 -0.1079 0.1269 +27684TIP3 H137675 1.773 8.705 21.660 0.8033 -0.2840 1.0773 +27684TIP3 H237676 1.715 8.632 21.779 0.3959 0.8404 1.5886 +27685TIP3 OH237677 7.623 3.983 1.840 0.4444 -0.0135 -0.1257 +27685TIP3 H137678 7.659 4.047 1.901 0.4689 -1.8393 1.8938 +27685TIP3 H237679 7.695 3.964 1.780 0.5141 1.5921 -0.6065 +27686TIP3 OH237680 3.772 0.611 2.825 0.0353 -0.0085 0.9228 +27686TIP3 H137681 3.860 0.648 2.822 0.3506 -0.6516 1.7805 +27686TIP3 H237682 3.784 0.517 2.808 -0.5790 0.0136 0.2736 +27687TIP3 OH237683 8.736 8.424 21.386 -0.5501 0.0841 0.2424 +27687TIP3 H137684 8.811 8.406 21.443 -0.6499 0.0579 0.3663 +27687TIP3 H237685 8.775 8.454 21.304 -0.2990 -2.2098 -0.5554 +27688TIP3 OH237686 4.747 9.105 2.697 0.3854 0.5354 -0.5526 +27688TIP3 H137687 4.664 9.063 2.674 1.1509 -0.7851 -0.9487 +27688TIP3 H237688 4.726 9.199 2.697 -1.0213 0.2521 -0.9698 +27689TIP3 OH237689 1.474 1.809 3.165 0.0807 -0.3800 0.3317 +27689TIP3 H137690 1.399 1.824 3.108 -1.2149 -0.5635 1.9120 +27689TIP3 H237691 1.492 1.893 3.206 3.0535 0.6058 -2.5473 +27690TIP3 OH237692 8.657 4.501 21.488 0.1663 0.2468 -0.1801 +27690TIP3 H137693 8.730 4.514 21.427 -1.5089 -0.8316 -2.5636 +27690TIP3 H237694 8.610 4.584 21.487 0.1893 0.2588 -0.3044 +27691TIP3 OH237695 2.732 2.846 20.441 -0.4750 -0.0880 -0.7664 +27691TIP3 H137696 2.649 2.799 20.432 -0.3877 -0.6584 1.0351 +27691TIP3 H237697 2.708 2.933 20.469 -0.5448 0.5003 -2.5117 +27692TIP3 OH237698 7.176 3.087 3.109 0.1518 0.3090 0.4540 +27692TIP3 H137699 7.189 3.163 3.052 0.8790 -0.1398 -0.0096 +27692TIP3 H237700 7.200 3.012 3.053 -1.8827 -0.3952 0.4414 +27693TIP3 OH237701 2.896 9.970 20.389 0.2655 0.0846 -0.6176 +27693TIP3 H137702 2.944 9.976 20.471 1.1633 -0.8335 -1.0419 +27693TIP3 H237703 2.821 10.029 20.399 1.1490 1.0790 0.3032 +27694TIP3 OH237704 8.079 1.292 21.860 -0.0615 -0.1158 -0.3487 +27694TIP3 H137705 8.149 1.342 21.818 -0.8322 0.3324 -1.1285 +27694TIP3 H237706 8.028 1.256 21.788 -1.8374 1.2673 0.1566 +27695TIP3 OH237707 4.473 10.963 19.088 -0.0763 -0.3565 -0.0266 +27695TIP3 H137708 4.387 10.973 19.047 -0.4154 -1.3792 0.4068 +27695TIP3 H237709 4.532 10.941 19.015 -0.3265 -0.3789 -0.2228 +27696TIP3 OH237710 0.778 0.304 1.311 -0.2422 -0.0448 -0.2443 +27696TIP3 H137711 0.791 0.395 1.340 1.8752 0.0761 -1.3511 +27696TIP3 H237712 0.690 0.304 1.273 -0.8844 1.1393 1.1329 +27697TIP3 OH237713 8.398 4.604 2.886 0.2607 0.2126 -0.1403 +27697TIP3 H137714 8.478 4.656 2.896 0.4568 -0.2369 0.6431 +27697TIP3 H237715 8.427 4.524 2.842 -0.0320 0.7008 -1.2855 +27698TIP3 OH237716 3.917 5.476 1.973 -0.3609 -0.2752 -0.6769 +27698TIP3 H137717 4.000 5.482 1.926 -0.2223 -1.2407 -0.5661 +27698TIP3 H237718 3.855 5.523 1.918 0.0397 -0.4374 -1.2747 +27699TIP3 OH237719 11.379 3.164 0.804 -0.5150 0.3705 0.3780 +27699TIP3 H137720 11.473 3.181 0.817 0.0255 -2.2293 0.4812 +27699TIP3 H237721 11.336 3.209 0.876 1.1079 -1.7923 2.8639 +27700TIP3 OH237722 5.014 1.857 19.549 0.6385 0.6671 0.1248 +27700TIP3 H137723 4.949 1.915 19.588 0.3042 0.1112 0.4017 +27700TIP3 H237724 4.982 1.841 19.460 -0.8070 -1.3736 0.9440 +27701TIP3 OH237725 2.368 1.491 20.348 -0.1058 -0.3205 0.1086 +27701TIP3 H137726 2.280 1.475 20.312 0.5492 -0.0225 -1.7657 +27701TIP3 H237727 2.356 1.567 20.406 -1.0025 0.1083 -0.6003 +27702TIP3 OH237728 0.913 1.333 3.148 0.1723 -0.1674 1.0668 +27702TIP3 H137729 0.828 1.339 3.104 0.0196 2.9155 1.5650 +27702TIP3 H237730 0.922 1.240 3.171 -2.0563 -0.9604 -0.8710 +27703TIP3 OH237731 1.493 5.702 18.339 -0.1249 0.4185 -0.2525 +27703TIP3 H137732 1.536 5.732 18.259 2.3351 -1.4749 0.2396 +27703TIP3 H237733 1.553 5.728 18.409 -0.3889 -1.1313 0.6001 +27704TIP3 OH237734 5.995 0.558 0.252 0.0305 0.0613 0.1250 +27704TIP3 H137735 6.057 0.551 0.179 -0.7483 -0.1076 -0.5354 +27704TIP3 H237736 6.045 0.600 0.322 0.4134 1.5536 -0.9793 +27705TIP3 OH237737 3.005 7.560 19.534 0.2145 0.3063 -0.1742 +27705TIP3 H137738 2.988 7.511 19.454 -0.4179 0.8448 -0.3775 +27705TIP3 H237739 2.985 7.499 19.605 0.2113 0.0204 -0.4231 +27706TIP3 OH237740 3.393 2.655 1.626 0.1648 -1.2030 -0.6103 +27706TIP3 H137741 3.445 2.702 1.561 -0.6550 -1.9656 -1.8677 +27706TIP3 H237742 3.425 2.687 1.710 2.1090 -1.0589 -1.3467 +27707TIP3 OH237743 9.077 2.331 0.458 -0.2652 0.0463 0.4322 +27707TIP3 H137744 9.049 2.279 0.533 0.4875 0.6642 1.1544 +27707TIP3 H237745 9.159 2.372 0.486 0.0384 0.2736 -0.7294 +27708TIP3 OH237746 10.788 2.769 20.885 0.4750 0.0737 -0.1459 +27708TIP3 H137747 10.866 2.746 20.833 0.6277 1.4935 -0.5816 +27708TIP3 H237748 10.766 2.688 20.931 2.5954 -0.2129 0.4878 +27709TIP3 OH237749 2.640 2.338 3.404 0.1215 0.3464 -0.6672 +27709TIP3 H137750 2.607 2.390 3.477 1.5327 2.6494 -1.5633 +27709TIP3 H237751 2.708 2.283 3.443 -0.5643 0.0102 0.0883 +27710TIP3 OH237752 10.440 10.130 0.679 0.1138 -0.3553 -0.9282 +27710TIP3 H137753 10.371 10.093 0.625 0.5433 -0.8411 -1.1525 +27710TIP3 H237754 10.504 10.163 0.616 -0.1807 0.6228 -0.7324 +27711TIP3 OH237755 4.413 8.608 1.393 -0.4121 -0.3958 -0.5505 +27711TIP3 H137756 4.469 8.601 1.470 -0.2038 -1.5393 -0.7938 +27711TIP3 H237757 4.389 8.518 1.372 0.9864 -0.3108 -2.8780 +27712TIP3 OH237758 10.975 11.332 2.340 -0.0291 0.0439 0.4580 +27712TIP3 H137759 10.999 11.274 2.412 0.0436 0.3954 0.7190 +27712TIP3 H237760 10.891 11.371 2.366 -1.9262 -2.5769 -1.2561 +27713TIP3 OH237761 1.822 2.140 20.764 0.8604 -0.0037 -0.8030 +27713TIP3 H137762 1.909 2.107 20.786 1.1130 1.0442 -0.2084 +27713TIP3 H237763 1.821 2.230 20.794 -0.6267 -0.1575 -0.2899 +27714TIP3 OH237764 4.307 4.371 0.356 0.2845 -0.1768 -0.1447 +27714TIP3 H137765 4.393 4.332 0.347 -0.0461 -0.9521 0.0308 +27714TIP3 H237766 4.251 4.322 0.296 -0.0894 0.1723 -0.0925 +27715TIP3 OH237767 1.363 0.941 2.735 -0.2465 -1.1564 -0.1867 +27715TIP3 H137768 1.438 0.982 2.779 -0.6168 -1.5833 0.8767 +27715TIP3 H237769 1.324 0.885 2.802 -1.3387 -1.1819 -0.8238 +27716TIP3 OH237770 8.272 5.301 1.052 0.1296 -0.5260 -0.0241 +27716TIP3 H137771 8.239 5.325 1.139 -0.9149 -1.3458 -0.1817 +27716TIP3 H237772 8.366 5.288 1.065 0.6515 2.6484 0.2754 +27717TIP3 OH237773 10.759 7.317 2.474 0.4956 -0.3862 -0.4392 +27717TIP3 H137774 10.676 7.366 2.481 0.4274 -0.3371 -1.4846 +27717TIP3 H237775 10.743 7.252 2.406 1.4210 -0.1620 -0.8845 +27718TIP3 OH237776 8.879 7.159 22.004 -0.8556 -0.0293 0.3357 +27718TIP3 H137777 8.950 7.101 21.976 -0.9103 0.5595 -1.1295 +27718TIP3 H237778 8.859 7.132 22.093 0.8019 -0.6054 0.5640 +27719TIP3 OH237779 10.968 9.348 1.653 0.4188 -0.0817 0.5139 +27719TIP3 H137780 11.049 9.326 1.607 0.1783 -0.8727 0.4411 +27719TIP3 H237781 10.947 9.437 1.624 0.9774 -0.0749 0.1173 +27720TIP3 OH237782 0.282 2.700 22.391 0.3987 -0.8347 -0.3144 +27720TIP3 H137783 0.351 2.766 22.389 -0.2187 -0.1797 -1.5211 +27720TIP3 H237784 0.328 2.617 22.406 1.5735 -0.5224 -1.8749 +27721TIP3 OH237785 6.322 6.240 1.775 0.7372 -0.0441 -0.3498 +27721TIP3 H137786 6.301 6.223 1.683 0.0943 1.1036 -0.4213 +27721TIP3 H237787 6.407 6.198 1.787 1.0820 0.2322 -1.6155 +27722TIP3 OH237788 4.670 1.623 1.219 -0.2857 0.4686 0.6696 +27722TIP3 H137789 4.725 1.697 1.194 1.6384 -1.1047 -0.0566 +27722TIP3 H237790 4.700 1.599 1.307 0.2880 -0.4613 0.2310 +27723TIP3 OH237791 9.059 3.927 19.268 0.1834 -0.3966 -0.6002 +27723TIP3 H137792 9.080 3.838 19.240 0.5392 -1.2705 2.1384 +27723TIP3 H237793 8.991 3.916 19.335 -0.0246 1.4373 -0.4549 +27724TIP3 OH237794 11.449 4.037 21.812 -0.1313 0.1321 -0.5850 +27724TIP3 H137795 11.449 4.003 21.902 -0.0733 -0.5906 -0.8537 +27724TIP3 H237796 11.535 4.077 21.802 -0.5317 1.1912 0.0357 +27725TIP3 OH237797 0.156 10.060 2.001 -0.5908 0.5848 0.0284 +27725TIP3 H137798 0.218 9.989 2.017 -0.4346 1.1958 2.6064 +27725TIP3 H237799 0.202 10.139 2.027 -1.1411 1.5612 -1.7729 +27726TIP3 OH237800 5.824 4.315 18.413 0.4133 -0.1838 0.2632 +27726TIP3 H137801 5.878 4.350 18.484 -0.6532 0.5089 0.7675 +27726TIP3 H237802 5.758 4.262 18.457 0.6293 -0.9816 -0.3436 +27727TIP3 OH237803 7.625 3.437 21.764 -0.0388 -0.2090 0.0185 +27727TIP3 H137804 7.689 3.382 21.720 -0.7581 -0.3489 -0.8683 +27727TIP3 H237805 7.661 3.449 21.853 0.3883 -1.6456 0.0600 +27728TIP3 OH237806 10.008 1.047 3.539 -0.1170 -0.1261 -0.0119 +27728TIP3 H137807 10.068 0.992 3.590 -0.0444 -0.5820 -0.5761 +27728TIP3 H237808 9.971 0.988 3.474 0.2672 0.5770 -0.8920 +27729TIP3 OH237809 10.276 0.510 2.772 0.2270 -0.2559 -0.6030 +27729TIP3 H137810 10.338 0.464 2.829 -1.2062 -1.1456 0.2907 +27729TIP3 H237811 10.195 0.461 2.780 -0.5694 0.7916 -1.8756 +27730TIP3 OH237812 10.729 4.796 20.421 -0.7201 -0.1069 -0.1226 +27730TIP3 H137813 10.682 4.869 20.380 -1.1504 -1.1688 -1.6065 +27730TIP3 H237814 10.766 4.833 20.501 -2.7963 1.1616 0.3121 +27731TIP3 OH237815 3.164 10.655 20.313 0.2951 0.4859 -0.1592 +27731TIP3 H137816 3.188 10.747 20.317 1.2451 0.2810 -0.9922 +27731TIP3 H237817 3.227 10.615 20.254 0.7748 -0.9893 1.2683 +27732TIP3 OH237818 3.123 2.262 20.828 -0.2574 -0.0894 -0.4041 +27732TIP3 H137819 3.185 2.315 20.777 0.7416 -2.7216 -2.1361 +27732TIP3 H237820 3.038 2.298 20.805 0.4435 2.3684 0.5065 +27733TIP3 OH237821 10.096 2.136 3.310 0.7226 1.1829 -0.5728 +27733TIP3 H137822 10.046 2.147 3.391 0.8815 0.9835 -0.4428 +27733TIP3 H237823 10.185 2.118 3.340 0.7247 0.8197 -0.7853 +27734TIP3 OH237824 4.527 10.993 1.065 -0.3826 -0.1001 -0.1656 +27734TIP3 H137825 4.494 10.973 1.152 -1.6163 -0.6838 -0.7468 +27734TIP3 H237826 4.488 11.078 1.043 1.3675 0.9320 0.5477 +27735TIP3 OH237827 1.379 5.169 18.850 -0.0158 -0.2434 0.5498 +27735TIP3 H137828 1.312 5.157 18.917 -0.3821 1.3149 0.5073 +27735TIP3 H237829 1.422 5.251 18.874 0.0017 0.2306 -0.9814 +27736TIP3 OH237830 4.070 5.273 1.043 -0.0321 -0.0179 -0.0481 +27736TIP3 H137831 3.992 5.225 1.018 0.7143 -0.9203 -0.7076 +27736TIP3 H237832 4.113 5.295 0.961 0.3825 0.5128 0.3022 +27737TIP3 OH237833 0.674 3.601 0.158 0.2015 -0.4018 -0.1096 +27737TIP3 H137834 0.740 3.618 0.091 1.1429 -1.1374 0.6001 +27737TIP3 H237835 0.660 3.685 0.200 -0.5162 0.1046 -1.3093 +27738TIP3 OH237836 4.845 9.560 20.687 0.1531 -0.0382 -0.4086 +27738TIP3 H137837 4.917 9.497 20.682 -0.0351 -0.5480 2.2352 +27738TIP3 H237838 4.823 9.565 20.780 -3.6741 -0.4273 -1.1264 +27739TIP3 OH237839 10.048 4.248 0.823 -0.1755 -0.4367 -0.8728 +27739TIP3 H137840 9.991 4.268 0.897 0.6775 0.4669 -0.4314 +27739TIP3 H237841 10.049 4.153 0.818 -1.2986 -0.4718 -0.5709 +27740TIP3 OH237842 9.935 4.606 3.018 -0.1384 -0.2101 -0.3365 +27740TIP3 H137843 10.026 4.620 2.991 -0.3363 1.9451 -0.0132 +27740TIP3 H237844 9.887 4.679 2.980 -1.9644 -1.8310 -1.3421 +27741TIP3 OH237845 0.740 6.161 22.418 0.0161 -0.7536 -0.0169 +27741TIP3 H137846 0.822 6.202 22.444 -0.1924 0.3725 -1.0019 +27741TIP3 H237847 0.720 6.099 22.488 1.0295 -0.0958 0.8841 +27742TIP3 OH237848 4.688 7.896 2.309 0.3819 0.4771 -0.2400 +27742TIP3 H137849 4.732 7.914 2.226 -0.8531 0.5994 -0.8898 +27742TIP3 H237850 4.595 7.892 2.287 0.0197 0.6086 1.1578 +27743TIP3 OH237851 9.302 6.127 2.901 -0.1292 -0.4122 -0.2144 +27743TIP3 H137852 9.247 6.204 2.916 2.1534 1.5756 -1.4477 +27743TIP3 H237853 9.254 6.075 2.837 -0.6640 1.1672 -1.1319 +27744TIP3 OH237854 3.776 1.045 21.284 -0.2092 -0.6911 0.2056 +27744TIP3 H137855 3.840 1.015 21.348 1.2837 2.5375 0.4144 +27744TIP3 H237856 3.709 1.091 21.335 1.6506 3.0431 -0.3925 +27745TIP3 OH237857 8.272 10.814 0.273 0.0050 -0.1254 0.2465 +27745TIP3 H137858 8.310 10.870 0.206 0.3636 0.8704 1.2562 +27745TIP3 H237859 8.301 10.725 0.249 0.4140 0.2555 -0.7097 +27746TIP3 OH237860 10.457 11.569 22.155 -0.1644 0.1002 0.9967 +27746TIP3 H137861 10.424 11.479 22.147 -0.7003 0.3970 -0.5983 +27746TIP3 H237862 10.461 11.585 22.249 0.4827 -1.7771 1.3407 +27747TIP3 OH237863 5.193 9.383 21.066 0.9060 -0.4579 0.1999 +27747TIP3 H137864 5.110 9.357 21.106 0.6202 -0.4695 -0.3797 +27747TIP3 H237865 5.246 9.302 21.066 0.8906 -0.4668 0.5054 +27748TIP3 OH237866 0.600 5.270 21.162 0.1806 -0.1591 -0.2882 +27748TIP3 H137867 0.667 5.298 21.225 -0.2279 -1.4733 0.7698 +27748TIP3 H237868 0.537 5.342 21.161 0.7340 0.3403 -0.0136 +27749TIP3 OH237869 2.055 10.767 0.088 -0.5015 -0.0549 0.1351 +27749TIP3 H137870 2.010 10.849 0.107 0.8297 1.2813 -2.0407 +27749TIP3 H237871 2.007 10.729 0.015 0.7500 0.4737 -1.0073 +27750TIP3 OH237872 11.005 7.242 0.410 -0.1842 0.5479 -0.2335 +27750TIP3 H137873 11.010 7.215 0.502 -0.7667 0.1965 -0.3008 +27750TIP3 H237874 11.085 7.208 0.371 0.2450 1.0198 0.2264 +27751TIP3 OH237875 5.560 9.033 0.422 -0.0114 0.0884 -0.5218 +27751TIP3 H137876 5.608 9.020 0.503 -2.2083 0.1117 0.8577 +27751TIP3 H237877 5.627 9.031 0.354 1.7664 -1.0492 1.1675 +27752TIP3 OH237878 9.669 4.988 21.038 0.4336 -0.5071 -0.6536 +27752TIP3 H137879 9.698 5.034 20.959 0.7778 -0.3790 -0.4532 +27752TIP3 H237880 9.653 5.057 21.102 0.4626 -0.6337 -0.5095 +27753TIP3 OH237881 7.536 5.779 2.132 -0.5455 0.2829 0.4448 +27753TIP3 H137882 7.553 5.866 2.096 -1.7446 0.3760 0.0701 +27753TIP3 H237883 7.591 5.774 2.210 0.4457 0.9116 -0.1847 +27754TIP3 OH237884 10.814 1.021 1.315 0.7844 -0.1875 0.6616 +27754TIP3 H137885 10.784 0.931 1.328 1.4569 -0.5830 -0.3984 +27754TIP3 H237886 10.785 1.044 1.227 -0.3138 1.0345 1.3102 +27755TIP3 OH237887 4.377 6.102 2.566 -0.5052 0.2575 0.2466 +27755TIP3 H137888 4.414 6.187 2.542 0.2837 -0.3392 -0.7274 +27755TIP3 H237889 4.313 6.123 2.635 -1.2631 1.7855 -0.8566 +27756TIP3 OH237890 3.730 11.601 1.196 -0.4095 0.2574 0.5061 +27756TIP3 H137891 3.670 11.580 1.124 -2.8675 -0.3600 2.5513 +27756TIP3 H237892 3.796 11.533 1.193 1.2017 1.7582 -2.7120 +27757TIP3 OH237893 3.211 2.963 1.820 0.0664 -0.3744 0.6312 +27757TIP3 H137894 3.238 2.982 1.730 -3.6230 1.1778 -0.3506 +27757TIP3 H237895 3.205 2.867 1.823 0.5595 -0.4669 -0.6720 +27758TIP3 OH237896 7.797 11.078 21.040 0.0765 0.2750 -0.1205 +27758TIP3 H137897 7.752 11.120 20.967 0.1732 -0.0846 -0.3965 +27758TIP3 H237898 7.732 11.017 21.076 -0.5301 1.6091 1.1516 +27759TIP3 OH237899 5.433 8.246 0.893 -0.1782 -0.6500 0.0939 +27759TIP3 H137900 5.416 8.279 0.805 -0.5771 0.4357 0.5558 +27759TIP3 H237901 5.387 8.308 0.951 0.2748 -1.2030 1.0686 +27760TIP3 OH237902 2.027 7.372 19.857 -0.0748 0.4173 0.3370 +27760TIP3 H137903 2.084 7.347 19.930 -0.6551 1.0711 1.0352 +27760TIP3 H237904 1.944 7.396 19.899 -0.1086 1.7385 -0.4482 +27761TIP3 OH237905 10.240 4.915 20.750 0.0805 0.4713 0.3193 +27761TIP3 H137906 10.265 4.853 20.681 -0.8927 -0.7318 0.9908 +27761TIP3 H237907 10.210 4.993 20.704 0.6120 0.1575 -0.5771 +27762TIP3 OH237908 3.497 1.785 2.820 -0.1129 0.6940 -0.2492 +27762TIP3 H137909 3.539 1.718 2.874 -1.2988 -1.4591 -1.8162 +27762TIP3 H237910 3.403 1.772 2.835 -0.5278 -0.5525 -3.3206 +27763TIP3 OH237911 9.141 8.108 21.671 0.4317 -0.2900 -0.1903 +27763TIP3 H137912 9.169 8.017 21.681 -0.8582 -0.6457 0.3824 +27763TIP3 H237913 9.117 8.135 21.760 1.3523 0.8074 -0.2578 +27764TIP3 OH237914 7.529 9.942 20.231 0.2065 0.1958 0.4772 +27764TIP3 H137915 7.609 9.954 20.282 0.0326 -1.9536 1.3234 +27764TIP3 H237916 7.474 9.884 20.284 -1.8777 1.4569 -0.1596 +27765TIP3 OH237917 7.248 2.317 1.114 0.6264 -0.3574 0.0571 +27765TIP3 H137918 7.210 2.242 1.161 -2.5986 0.9182 -0.2715 +27765TIP3 H237919 7.281 2.374 1.184 1.8958 -1.3907 0.3607 +27766TIP3 OH237920 6.169 10.961 2.120 0.0836 -0.1973 0.4057 +27766TIP3 H137921 6.206 10.872 2.117 -0.1571 -0.4409 2.7250 +27766TIP3 H237922 6.208 11.000 2.198 -1.3624 1.0403 0.5419 +27767TIP3 OH237923 6.113 2.375 2.669 0.4458 -0.0777 0.5952 +27767TIP3 H137924 6.020 2.374 2.691 0.3248 0.0954 0.1046 +27767TIP3 H237925 6.143 2.462 2.694 0.6740 -0.4209 1.5413 +27768TIP3 OH237926 5.650 0.558 20.000 0.2480 0.1227 0.0069 +27768TIP3 H137927 5.643 0.473 20.044 -0.5984 -0.5125 -1.2786 +27768TIP3 H237928 5.575 0.608 20.032 0.2671 0.0691 0.1324 +27769TIP3 OH237929 6.697 4.397 0.960 -0.2074 -0.1289 0.4519 +27769TIP3 H137930 6.683 4.401 0.865 1.2392 0.0087 0.2112 +27769TIP3 H237931 6.627 4.450 0.997 -1.5088 -1.1396 -0.4510 +27770TIP3 OH237932 9.202 10.591 0.339 0.0322 0.3780 0.2718 +27770TIP3 H137933 9.263 10.542 0.395 1.5219 1.0906 -0.6727 +27770TIP3 H237934 9.244 10.592 0.253 -0.4814 2.3731 0.0044 +27771TIP3 OH237935 9.180 3.766 18.390 -0.0392 -0.2064 0.5145 +27771TIP3 H137936 9.190 3.691 18.448 -0.2766 -0.2634 0.4843 +27771TIP3 H237937 9.091 3.798 18.407 -0.5199 -0.8849 -0.5952 +27772TIP3 OH237938 2.677 9.143 3.247 -0.0827 -0.2289 0.3125 +27772TIP3 H137939 2.770 9.161 3.233 -0.0132 -1.0851 -0.3638 +27772TIP3 H237940 2.638 9.230 3.255 0.5106 0.2143 -1.1711 +27773TIP3 OH237941 5.793 4.688 2.659 -0.1541 0.2379 0.1065 +27773TIP3 H137942 5.788 4.688 2.564 -0.0986 2.4824 0.0558 +27773TIP3 H237943 5.863 4.626 2.680 -0.8787 -1.0873 -1.2187 +27774TIP3 OH237944 1.814 4.455 1.394 -0.1522 0.3795 -0.5717 +27774TIP3 H137945 1.756 4.523 1.360 -1.3884 -1.6150 -2.7138 +27774TIP3 H237946 1.764 4.413 1.463 -0.1662 0.4103 -0.5630 +27775TIP3 OH237947 2.846 0.365 19.435 -1.2401 -0.1332 -0.0716 +27775TIP3 H137948 2.757 0.363 19.398 -0.6694 0.7710 -1.6126 +27775TIP3 H237949 2.881 0.449 19.406 0.7489 -1.2354 -1.0437 +27776TIP3 OH237950 6.435 6.360 20.408 0.7216 -0.0764 -0.9823 +27776TIP3 H137951 6.349 6.324 20.388 1.3266 -1.1561 -1.7537 +27776TIP3 H237952 6.483 6.356 20.325 1.1545 1.5876 -0.8448 +27777TIP3 OH237953 6.392 7.811 20.091 -0.1689 -0.0750 0.2085 +27777TIP3 H137954 6.369 7.792 20.181 0.8038 0.8662 0.6751 +27777TIP3 H237955 6.486 7.792 20.085 -0.0322 0.7120 -0.3513 +27778TIP3 OH237956 4.570 5.180 21.279 -0.1494 -0.1245 -0.7642 +27778TIP3 H137957 4.590 5.089 21.259 0.2744 -1.0955 3.1793 +27778TIP3 H237958 4.644 5.229 21.242 1.0144 -1.7365 -0.7001 +27779TIP3 OH237959 10.721 7.861 22.229 -0.1802 0.4254 -0.5135 +27779TIP3 H137960 10.773 7.916 22.288 0.1552 -0.1036 -0.3135 +27779TIP3 H237961 10.724 7.774 22.268 -1.4149 0.4250 -0.3687 +27780TIP3 OH237962 8.664 7.079 2.117 -0.0847 0.0088 0.0947 +27780TIP3 H137963 8.665 7.124 2.033 1.3729 1.9304 1.0576 +27780TIP3 H237964 8.611 7.135 2.174 0.1413 -0.5043 0.8302 +27781TIP3 OH237965 3.746 3.889 18.787 -0.5787 -0.0042 0.0570 +27781TIP3 H137966 3.689 3.813 18.801 0.4684 -1.2122 -1.8897 +27781TIP3 H237967 3.788 3.872 18.703 1.7171 1.4580 0.8362 +27782TIP3 OH237968 7.533 11.267 21.846 -0.2869 -0.0543 -0.3904 +27782TIP3 H137969 7.581 11.350 21.844 -0.4170 0.0518 0.5796 +27782TIP3 H237970 7.556 11.224 21.764 1.3131 0.0680 -0.0353 +27783TIP3 OH237971 3.711 8.678 0.515 -0.3931 -0.0226 0.0713 +27783TIP3 H137972 3.665 8.704 0.435 1.6853 -0.2969 -1.2914 +27783TIP3 H237973 3.750 8.593 0.494 -1.7460 -1.2682 2.2403 +27784TIP3 OH237974 6.314 1.665 22.304 0.3112 -0.0551 -0.2937 +27784TIP3 H137975 6.235 1.696 22.259 2.2012 0.4994 -3.5573 +27784TIP3 H237976 6.307 1.570 22.302 -0.3666 -0.0128 -0.3218 +27785TIP3 OH237977 4.124 8.929 19.205 0.3694 -0.0013 0.1168 +27785TIP3 H137978 4.060 8.991 19.240 -0.2255 -1.1060 1.0711 +27785TIP3 H237979 4.143 8.870 19.279 3.3220 0.9144 0.2304 +27786TIP3 OH237980 11.226 3.065 0.590 -0.1340 0.0939 -0.2284 +27786TIP3 H137981 11.143 3.066 0.637 -1.1649 -0.9697 -1.9086 +27786TIP3 H237982 11.287 3.110 0.648 -1.1599 -1.6144 2.3706 +27787TIP3 OH237983 2.731 1.344 0.440 0.1829 -0.3214 0.3795 +27787TIP3 H137984 2.769 1.430 0.420 2.6026 -1.2840 0.5293 +27787TIP3 H237985 2.689 1.356 0.525 -0.2102 0.8858 0.0438 +27788TIP3 OH237986 6.276 8.014 2.862 0.1302 0.0131 -0.0845 +27788TIP3 H137987 6.296 8.078 2.793 1.0731 -0.5716 -0.3673 +27788TIP3 H237988 6.350 7.954 2.861 0.4729 0.3290 1.8468 +27789TIP3 OH237989 4.118 11.326 2.279 -0.2506 -0.0114 -0.2178 +27789TIP3 H137990 4.128 11.391 2.348 -1.0381 1.5888 -1.5455 +27789TIP3 H237991 4.040 11.277 2.303 0.3646 -0.5055 0.8101 +27790TIP3 OH237992 3.159 4.332 2.480 0.3700 -0.3160 -0.1390 +27790TIP3 H137993 3.193 4.260 2.533 0.7208 0.9441 1.4296 +27790TIP3 H237994 3.068 4.342 2.508 0.0898 -0.6155 -0.9040 +27791TIP3 OH237995 6.015 6.866 1.543 0.6792 0.4758 0.2579 +27791TIP3 H137996 6.083 6.799 1.541 -1.2665 -1.6109 -1.0622 +27791TIP3 H237997 6.058 6.946 1.513 2.6010 -0.6999 -0.2581 +27792TIP3 OH237998 1.888 0.999 0.073 -0.0959 0.4763 0.0750 +27792TIP3 H137999 1.843 1.001 0.157 -0.4815 -1.0361 -0.0515 +27792TIP3 H238000 1.817 1.006 0.008 -0.0599 -0.6535 -0.1151 +27793TIP3 OH238001 9.645 8.077 22.471 -0.1202 -0.0816 0.2957 +27793TIP3 H138002 9.551 8.090 22.457 0.3126 1.3046 -1.8606 +27793TIP3 H238003 9.667 8.002 22.416 0.0384 -0.4256 0.8261 +27794TIP3 OH238004 0.503 8.899 1.393 -0.1361 0.3516 0.3180 +27794TIP3 H138005 0.430 8.851 1.356 1.5710 0.3796 -3.5110 +27794TIP3 H238006 0.475 8.990 1.394 -0.8094 0.1481 0.8192 +27795TIP3 OH238007 7.017 4.147 20.692 -0.0043 -0.0031 0.4919 +27795TIP3 H138008 6.991 4.059 20.665 -0.6641 0.0869 0.8021 +27795TIP3 H238009 7.053 4.135 20.780 0.7394 -0.0844 0.1828 +27796TIP3 OH238010 2.258 7.398 22.115 0.3526 0.2371 0.1878 +27796TIP3 H138011 2.173 7.367 22.147 -0.5977 -0.0372 -2.3553 +27796TIP3 H238012 2.309 7.319 22.102 1.1587 0.4201 1.9884 +27797TIP3 OH238013 4.322 2.922 1.529 0.4678 0.0492 0.3047 +27797TIP3 H138014 4.314 2.857 1.599 -1.6428 -0.0987 -0.0165 +27797TIP3 H238015 4.284 3.002 1.566 -0.8102 -0.0739 -0.6850 +27798TIP3 OH238016 5.257 1.349 2.935 -1.0113 0.0058 -0.1217 +27798TIP3 H138017 5.225 1.439 2.944 -1.3542 -0.1985 0.8469 +27798TIP3 H238018 5.312 1.336 3.012 -0.2703 -0.3393 -0.7003 +27799TIP3 OH238019 1.562 5.106 19.979 -0.2771 0.1204 0.0586 +27799TIP3 H138020 1.656 5.101 19.997 0.0360 4.0334 0.4400 +27799TIP3 H238021 1.536 5.016 19.959 3.3223 -1.2650 0.8816 +27800TIP3 OH238022 2.751 0.040 19.540 0.3921 -0.1755 0.1595 +27800TIP3 H138023 2.761 0.070 19.449 -0.2345 1.3779 0.5807 +27800TIP3 H238024 2.693 -0.036 19.534 -1.1330 1.0132 -0.5763 +27801TIP3 OH238025 3.345 7.795 1.208 0.0882 -0.5008 -0.2656 +27801TIP3 H138026 3.372 7.803 1.117 -0.1893 1.8695 -0.1857 +27801TIP3 H238027 3.276 7.860 1.219 -0.3753 -1.2134 1.4843 +27802TIP3 OH238028 2.417 3.625 2.599 -0.7652 -0.3216 -0.4637 +27802TIP3 H138029 2.335 3.618 2.551 -0.7075 -1.8579 -0.3821 +27802TIP3 H238030 2.439 3.535 2.622 0.8345 0.0780 -0.3003 +27803TIP3 OH238031 1.105 7.895 1.150 0.3723 -0.3089 -0.0943 +27803TIP3 H138032 1.185 7.946 1.135 0.3400 -1.0085 -3.1676 +27803TIP3 H238033 1.038 7.961 1.167 1.0194 0.4670 -0.4817 +27804TIP3 OH238034 5.841 5.713 0.420 0.6533 0.1394 0.2465 +27804TIP3 H138035 5.780 5.726 0.347 0.0826 -2.9176 0.0250 +27804TIP3 H238036 5.914 5.664 0.383 1.5799 0.7027 1.2526 +27805TIP3 OH238037 7.188 0.944 20.197 0.1805 0.2109 0.7626 +27805TIP3 H138038 7.218 1.030 20.169 0.9488 -0.4586 -0.5403 +27805TIP3 H238039 7.267 0.898 20.226 0.2419 -0.9709 -1.1069 +27806TIP3 OH238040 6.558 2.046 0.541 -0.4908 -0.1271 0.1209 +27806TIP3 H138041 6.642 2.000 0.540 -0.0518 0.6587 0.2216 +27806TIP3 H238042 6.581 2.139 0.538 -1.3945 0.0874 -1.4164 +27807TIP3 OH238043 9.175 0.145 3.072 0.1400 -0.3134 0.3706 +27807TIP3 H138044 9.115 0.204 3.117 -1.0320 0.1995 -1.7088 +27807TIP3 H238045 9.258 0.154 3.119 -0.6593 1.1064 1.5997 +27808TIP3 OH238046 0.988 4.437 1.597 0.4305 -0.2576 0.3809 +27808TIP3 H138047 1.027 4.446 1.510 1.4258 0.9465 0.9140 +27808TIP3 H238048 1.002 4.345 1.620 2.9164 0.0806 0.4916 +27809TIP3 OH238049 2.661 2.347 2.733 -0.0441 0.1768 0.1793 +27809TIP3 H138050 2.609 2.427 2.724 -0.7288 -0.1012 1.3801 +27809TIP3 H238051 2.597 2.279 2.750 0.4311 -0.8700 -1.9368 +27810TIP3 OH238052 10.909 2.564 21.614 -0.6610 0.3212 0.1984 +27810TIP3 H138053 10.825 2.519 21.602 -1.0950 0.8588 1.1126 +27810TIP3 H238054 10.885 2.652 21.642 0.2028 0.7911 -0.4949 +27811TIP3 OH238055 0.741 11.039 0.857 -0.6228 -0.3135 -0.4313 +27811TIP3 H138056 0.733 11.134 0.858 -0.6864 -0.3176 -0.5636 +27811TIP3 H238057 0.809 11.021 0.792 0.6557 -0.2624 0.8197 +27812TIP3 OH238058 7.959 5.927 22.202 -0.0513 0.1643 0.4369 +27812TIP3 H138059 7.940 6.019 22.218 0.3613 0.4000 -0.3690 +27812TIP3 H238060 7.939 5.883 22.285 1.1157 1.1793 1.2992 +27813TIP3 OH238061 10.613 0.337 19.992 0.5380 -0.5399 0.6863 +27813TIP3 H138062 10.549 0.268 19.976 0.1559 0.4289 -2.7351 +27813TIP3 H238063 10.569 0.399 20.050 -0.0274 -1.8905 1.7455 +27814TIP3 OH238064 6.667 11.461 19.610 -0.1295 0.0762 -0.0539 +27814TIP3 H138065 6.755 11.484 19.641 -0.9730 0.7876 1.9146 +27814TIP3 H238066 6.681 11.380 19.560 1.3119 -1.4624 2.5817 +27815TIP3 OH238067 6.956 4.498 2.860 0.0444 0.2524 0.1406 +27815TIP3 H138068 6.985 4.432 2.922 1.6689 -0.5632 -1.4054 +27815TIP3 H238069 6.985 4.581 2.898 0.7821 -0.2097 0.6156 +27816TIP3 OH238070 7.211 5.692 20.832 -0.3432 -0.3562 -0.0888 +27816TIP3 H138071 7.256 5.728 20.755 -0.1554 -0.2222 0.0808 +27816TIP3 H238072 7.193 5.769 20.887 -1.1668 -0.3579 -0.3530 +27817TIP3 OH238073 3.676 2.876 3.235 0.4146 -0.1992 0.1341 +27817TIP3 H138074 3.633 2.891 3.150 1.7590 -0.1159 -0.5489 +27817TIP3 H238075 3.625 2.929 3.297 -1.1364 -0.9419 -0.4326 +27818TIP3 OH238076 5.383 5.780 1.783 0.3243 -0.3867 -0.1541 +27818TIP3 H138077 5.426 5.856 1.744 1.7714 -1.7234 -1.2977 +27818TIP3 H238078 5.324 5.748 1.715 -0.0160 -0.5091 0.1913 +27819TIP3 OH238079 4.914 6.672 1.921 0.5061 -0.2986 -0.4882 +27819TIP3 H138080 4.834 6.656 1.871 0.3082 -0.5560 -0.1025 +27819TIP3 H238081 4.930 6.589 1.968 -0.9319 0.7634 2.1125 +27820TIP3 OH238082 8.945 6.511 20.546 0.1580 -0.2649 -0.0209 +27820TIP3 H138083 8.912 6.429 20.510 0.5054 -1.1166 1.4950 +27820TIP3 H238084 8.898 6.522 20.629 0.5252 0.7684 0.0647 +27821TIP3 OH238085 8.869 3.843 19.904 0.2440 -0.0711 0.1389 +27821TIP3 H138086 8.906 3.785 19.837 0.1540 -1.4937 1.2704 +27821TIP3 H238087 8.944 3.864 19.960 0.0573 0.0385 0.3438 +27822TIP3 OH238088 0.014 8.709 20.240 0.4565 0.0911 -0.0185 +27822TIP3 H138089 -0.029 8.702 20.155 0.8387 -0.1292 -0.1924 +27822TIP3 H238090 0.108 8.712 20.220 0.5532 -0.0498 0.3993 +27823TIP3 OH238091 5.680 6.923 20.362 0.5120 0.2810 -0.0803 +27823TIP3 H138092 5.602 6.875 20.335 1.4379 -0.7436 -1.0279 +27823TIP3 H238093 5.752 6.881 20.315 1.3372 2.8308 -1.3294 +27824TIP3 OH238094 3.257 10.451 2.502 0.1855 0.2342 0.2962 +27824TIP3 H138095 3.349 10.465 2.477 -0.0643 0.4264 -0.5282 +27824TIP3 H238096 3.219 10.539 2.500 -0.2696 0.0287 -0.4070 +27825TIP3 OH238097 3.069 1.612 0.431 -0.1285 0.3665 0.2823 +27825TIP3 H138098 3.047 1.679 0.495 0.8929 0.4415 0.5559 +27825TIP3 H238099 3.152 1.640 0.394 -2.3554 2.4466 -3.8986 +27826TIP3 OH238100 4.789 5.439 4.488 -0.0696 0.0708 0.3110 +27826TIP3 H138101 4.735 5.511 4.520 0.8842 1.0622 -0.2457 +27826TIP3 H238102 4.878 5.462 4.515 0.4169 -0.2908 -0.9194 +27827TIP3 OH238103 5.232 10.429 22.418 -0.1313 0.4211 0.0599 +27827TIP3 H138104 5.255 10.394 22.504 1.4962 1.8092 0.2387 +27827TIP3 H238105 5.293 10.384 22.358 0.2878 1.1150 -0.0408 +27828TIP3 OH238106 10.583 2.703 0.922 -0.3196 -0.3943 0.7388 +27828TIP3 H138107 10.643 2.630 0.905 -1.0671 -1.4800 2.4936 +27828TIP3 H238108 10.516 2.666 0.979 -1.4406 1.3639 0.6241 +27829TIP3 OH238109 5.005 3.768 20.145 0.0742 -0.7213 -0.1962 +27829TIP3 H138110 5.043 3.682 20.162 -0.4331 -1.2549 -1.5723 +27829TIP3 H238111 4.950 3.786 20.221 1.0143 -1.1159 0.6003 +27830TIP3 OH238112 7.631 10.814 21.541 0.1056 0.4612 0.1754 +27830TIP3 H138113 7.586 10.730 21.553 -0.1039 0.5157 -0.2340 +27830TIP3 H238114 7.563 10.874 21.512 -0.5046 1.6420 3.5771 +27831TIP3 OH238115 6.705 4.722 2.267 0.2360 0.5277 0.2036 +27831TIP3 H138116 6.644 4.738 2.339 -0.0394 -0.5353 0.2126 +27831TIP3 H238117 6.790 4.747 2.303 0.4278 -1.9618 1.6675 +27832TIP3 OH238118 3.929 0.353 0.267 -0.3034 0.3085 -0.3601 +27832TIP3 H138119 4.012 0.401 0.267 -0.0277 -0.1589 0.1503 +27832TIP3 H238120 3.917 0.325 0.357 -0.8624 0.0941 -0.4942 +27833TIP3 OH238121 5.644 6.864 20.840 -0.1185 -0.0661 -0.4427 +27833TIP3 H138122 5.712 6.929 20.823 -1.2218 0.8231 -1.6765 +27833TIP3 H238123 5.634 6.818 20.757 -0.1574 -1.0413 0.0903 +27834TIP3 OH238124 8.683 3.892 0.983 0.3393 -0.1553 -0.1771 +27834TIP3 H138125 8.735 3.967 1.012 -0.6695 0.8108 -0.7896 +27834TIP3 H238126 8.693 3.892 0.887 0.4996 -0.9377 -0.1653 +27835TIP3 OH238127 1.847 7.705 3.619 -0.7820 0.1344 0.2128 +27835TIP3 H138128 1.813 7.616 3.627 2.2238 -1.4456 -2.5950 +27835TIP3 H238129 1.787 7.748 3.558 -1.7839 -0.1553 0.9641 +27836TIP3 OH238130 0.678 4.991 21.776 -0.3755 0.0091 -0.1109 +27836TIP3 H138131 0.658 4.897 21.783 -2.6735 0.2173 -2.3742 +27836TIP3 H238132 0.670 5.024 21.865 -0.5429 -1.7731 0.5755 +27837TIP3 OH238133 4.963 9.759 0.187 -0.5970 0.1312 0.0049 +27837TIP3 H138134 4.938 9.805 0.106 0.6444 1.2058 0.2044 +27837TIP3 H238135 4.994 9.674 0.157 0.7076 0.8424 -0.7706 +27838TIP3 OH238136 9.549 1.014 19.257 -0.8334 0.8235 0.3110 +27838TIP3 H138137 9.629 1.026 19.206 0.0801 0.1097 1.5265 +27838TIP3 H238138 9.562 1.068 19.335 -1.6777 0.9262 0.3980 +27839TIP3 OH238139 5.731 5.772 2.192 -0.8822 -0.0096 -0.4040 +27839TIP3 H138140 5.809 5.789 2.244 -0.5352 -0.3184 -0.8193 +27839TIP3 H238141 5.752 5.805 2.104 -0.5785 -1.5792 -0.9589 +27840TIP3 OH238142 6.047 4.405 1.040 -0.3552 -0.2319 -0.0417 +27840TIP3 H138143 6.041 4.374 1.131 -2.3770 1.6718 0.5838 +27840TIP3 H238144 6.086 4.492 1.047 1.2299 -0.7984 -1.2602 +27841TIP3 OH238145 2.583 7.371 1.917 0.3749 -0.5187 -0.0661 +27841TIP3 H138146 2.529 7.340 1.990 2.5640 -0.9373 1.4819 +27841TIP3 H238147 2.583 7.466 1.927 -0.2496 -0.5014 -0.2084 +27842TIP3 OH238148 9.339 11.436 21.288 -0.8250 -0.2379 0.2308 +27842TIP3 H138149 9.271 11.483 21.239 -0.8205 0.1614 0.5984 +27842TIP3 H238150 9.369 11.499 21.353 0.6391 -0.0522 -0.5855 +27843TIP3 OH238151 5.196 10.313 22.097 -0.2440 0.6986 0.4931 +27843TIP3 H138152 5.253 10.248 22.137 -0.4997 0.7674 0.9735 +27843TIP3 H238153 5.233 10.397 22.125 -0.5418 0.7442 0.7592 +27844TIP3 OH238154 9.642 10.855 1.772 0.4987 -0.1544 0.2188 +27844TIP3 H138155 9.611 10.912 1.842 1.6467 1.5140 -0.5568 +27844TIP3 H238156 9.620 10.901 1.692 -2.0010 -2.6475 -0.6962 +27845TIP3 OH238157 2.122 10.031 21.025 0.1830 -0.1446 0.6172 +27845TIP3 H138158 2.056 10.042 20.957 0.0911 -0.6023 0.6280 +27845TIP3 H238159 2.189 10.096 21.004 0.6578 -0.9692 -0.5181 +27846TIP3 OH238160 9.059 9.642 3.150 -0.4945 -0.0873 0.0472 +27846TIP3 H138161 9.113 9.568 3.125 0.5763 0.5329 0.4578 +27846TIP3 H238162 9.002 9.609 3.219 1.2938 -0.0831 1.5902 +27847TIP3 OH238163 0.533 5.993 18.429 0.0725 0.6618 0.2339 +27847TIP3 H138164 0.600 5.945 18.477 -0.1725 -0.6144 -0.6710 +27847TIP3 H238165 0.537 6.082 18.465 1.1231 0.1960 1.3243 +27848TIP3 OH238166 0.932 6.149 20.608 -0.0509 -0.0805 -0.7352 +27848TIP3 H138167 0.964 6.106 20.528 0.5203 -2.0047 0.4531 +27848TIP3 H238168 0.839 6.167 20.590 -0.0141 -0.7820 -1.7102 +27849TIP3 OH238169 2.195 4.388 22.249 0.4296 0.3832 -0.0684 +27849TIP3 H138170 2.167 4.476 22.226 -0.2413 -0.0662 -1.0636 +27849TIP3 H238171 2.269 4.370 22.191 -0.9249 -0.5538 -1.5906 +27850TIP3 OH238172 8.558 1.009 0.398 0.1490 -0.6090 0.9385 +27850TIP3 H138173 8.486 1.067 0.373 -0.0295 -0.8389 0.9199 +27850TIP3 H238174 8.637 1.064 0.391 0.1805 -0.8292 -0.7099 +27851TIP3 OH238175 4.156 2.647 20.538 0.0845 0.1479 0.0293 +27851TIP3 H138176 4.225 2.713 20.546 0.1892 0.0928 -0.3905 +27851TIP3 H238177 4.201 2.569 20.506 -0.1754 0.1128 -0.2528 +27852TIP3 OH238178 10.117 8.487 2.574 0.0559 -0.0376 0.1349 +27852TIP3 H138179 10.139 8.574 2.541 1.3161 0.0012 1.0115 +27852TIP3 H238180 10.185 8.430 2.538 -0.7792 -0.6789 -0.4580 +27853TIP3 OH238181 5.830 8.527 21.148 0.3522 0.0283 0.4703 +27853TIP3 H138182 5.889 8.461 21.183 1.4357 0.5708 -0.2837 +27853TIP3 H238183 5.785 8.484 21.076 -0.8051 -0.6328 1.5332 +27854TIP3 OH238184 3.027 3.261 18.742 0.4735 0.0304 0.2349 +27854TIP3 H138185 3.043 3.192 18.678 0.8525 0.5357 -0.2189 +27854TIP3 H238186 2.936 3.247 18.770 0.6636 -0.8864 0.4437 +27855TIP3 OH238187 1.407 -0.005 1.743 -0.0930 -0.0299 0.0880 +27855TIP3 H138188 1.351 -0.057 1.686 -2.7766 0.7681 1.7970 +27855TIP3 H238189 1.438 0.066 1.688 -0.6070 -0.6066 -0.9742 +27856TIP3 OH238190 1.939 8.045 1.674 0.5195 -0.0171 0.3130 +27856TIP3 H138191 1.902 8.133 1.683 -1.4555 -0.6248 -1.0950 +27856TIP3 H238192 2.010 8.054 1.611 -0.2369 0.4605 -0.4931 +27857TIP3 OH238193 6.292 1.571 19.772 -0.0600 0.7749 0.1352 +27857TIP3 H138194 6.257 1.626 19.702 1.0822 0.8840 -0.3733 +27857TIP3 H238195 6.378 1.609 19.792 0.4459 -0.4062 0.2575 +27858TIP3 OH238196 1.729 1.420 21.762 0.1987 0.9859 0.2595 +27858TIP3 H138197 1.758 1.495 21.815 -2.1306 0.9209 1.7512 +27858TIP3 H238198 1.653 1.452 21.714 1.6275 0.7173 -2.4087 +27859TIP3 OH238199 6.677 3.158 19.397 -0.1285 -0.4238 -0.0184 +27859TIP3 H138200 6.600 3.193 19.352 -0.7916 0.7004 1.8729 +27859TIP3 H238201 6.653 3.068 19.418 -0.1020 -0.7236 -1.1874 +27860TIP3 OH238202 10.624 0.530 3.001 0.1494 -0.2364 -0.1080 +27860TIP3 H138203 10.621 0.530 3.097 2.1942 -0.6725 -0.0059 +27860TIP3 H238204 10.604 0.621 2.977 3.1800 0.8262 0.9558 +27861TIP3 OH238205 6.428 5.940 21.594 -0.0859 -0.1483 0.2669 +27861TIP3 H138206 6.491 5.870 21.607 0.6486 0.3759 -0.3726 +27861TIP3 H238207 6.442 5.969 21.504 1.1313 2.2757 1.1566 +27862TIP3 OH238208 9.120 4.495 0.741 -0.1159 -0.7636 0.1846 +27862TIP3 H138209 9.037 4.447 0.747 -0.5714 0.0513 0.6984 +27862TIP3 H238210 9.142 4.494 0.648 -2.7747 2.3400 -0.6551 +27863TIP3 OH238211 2.600 9.136 20.763 0.3149 0.6998 0.3348 +27863TIP3 H138212 2.615 9.130 20.669 -0.7967 0.3351 0.1692 +27863TIP3 H238213 2.513 9.176 20.771 0.1888 0.2803 1.1908 +27864TIP3 OH238214 4.920 1.445 19.068 0.2248 -0.2550 -0.2634 +27864TIP3 H138215 4.848 1.472 19.011 -1.3754 0.0444 1.8095 +27864TIP3 H238216 4.920 1.350 19.062 -1.8442 -0.4290 1.3553 +27865TIP3 OH238217 3.147 3.837 20.917 0.3489 -0.1267 -0.3571 +27865TIP3 H138218 3.126 3.926 20.945 0.2422 0.1365 -1.2522 +27865TIP3 H238219 3.064 3.800 20.889 0.4745 -0.3442 -0.4501 +27866TIP3 OH238220 3.315 5.297 20.076 -0.3854 0.4282 -0.2460 +27866TIP3 H138221 3.387 5.338 20.029 -0.7222 -1.2311 -2.3673 +27866TIP3 H238222 3.357 5.235 20.136 0.0069 1.8710 1.0452 +27867TIP3 OH238223 6.090 2.930 4.151 -0.3627 0.8452 0.0793 +27867TIP3 H138224 6.177 2.905 4.121 -0.5932 -0.9624 0.8244 +27867TIP3 H238225 6.042 2.953 4.072 0.0362 -0.6105 -0.6086 +27868TIP3 OH238226 6.409 2.311 2.810 -0.2070 0.1066 0.1802 +27868TIP3 H138227 6.499 2.345 2.812 0.0779 -0.6235 2.2377 +27868TIP3 H238228 6.394 2.287 2.718 2.1862 -1.0069 0.0109 +27869TIP3 OH238229 0.852 3.833 0.777 -0.0746 -0.0607 0.0508 +27869TIP3 H138230 0.761 3.826 0.748 -0.6805 1.9528 1.3016 +27869TIP3 H238231 0.857 3.777 0.854 -0.0642 -0.7252 -0.4301 +27870TIP3 OH238232 0.391 2.451 1.858 -0.1405 0.1442 -0.3258 +27870TIP3 H138233 0.421 2.475 1.946 -0.8193 0.9614 -0.3021 +27870TIP3 H238234 0.470 2.450 1.804 0.6046 -2.3168 0.6648 +27871TIP3 OH238235 8.901 11.050 3.241 -0.0260 -0.3714 0.5229 +27871TIP3 H138236 8.888 11.038 3.335 0.7858 -2.0072 0.4665 +27871TIP3 H238237 8.996 11.045 3.229 -0.1072 0.0007 -0.3625 +27872TIP3 OH238238 4.408 7.322 21.434 0.3831 0.3248 -0.0029 +27872TIP3 H138239 4.370 7.409 21.446 0.3492 0.5025 -1.1820 +27872TIP3 H238240 4.454 7.329 21.350 -1.1657 -1.3257 -1.0610 +27873TIP3 OH238241 0.994 0.893 1.283 -0.2590 -0.3001 -0.1606 +27873TIP3 H138242 1.089 0.889 1.298 -0.1506 -0.6092 -0.9085 +27873TIP3 H238243 0.983 0.956 1.213 -0.7168 0.6227 0.7133 +27874TIP3 OH238244 4.015 4.402 2.613 0.1263 -0.5725 0.3194 +27874TIP3 H138245 4.053 4.390 2.700 -2.1167 0.6666 1.5375 +27874TIP3 H238246 4.022 4.496 2.597 1.0935 -0.8600 -1.1834 +27875TIP3 OH238247 4.532 4.998 1.843 -0.3572 0.2200 -0.0783 +27875TIP3 H138248 4.603 5.063 1.839 -0.7664 0.9889 3.0223 +27875TIP3 H238249 4.452 5.049 1.828 -0.5571 0.1608 0.7534 +27876TIP3 OH238250 5.156 4.608 4.269 0.3222 -0.0332 0.0871 +27876TIP3 H138251 5.191 4.545 4.206 1.3251 2.4554 -2.0686 +27876TIP3 H238252 5.097 4.557 4.324 -0.1184 -2.5467 -2.4645 +27877TIP3 OH238253 3.652 4.679 1.947 -0.2630 -0.0234 -0.4704 +27877TIP3 H138254 3.693 4.641 2.024 -0.4906 0.0141 -0.3280 +27877TIP3 H238255 3.667 4.773 1.955 1.8023 -0.1989 -1.7041 +27878TIP3 OH238256 5.516 2.801 4.131 -0.2616 -0.4107 -0.3961 +27878TIP3 H138257 5.560 2.800 4.216 1.0053 -0.6069 -1.0351 +27878TIP3 H238258 5.507 2.894 4.110 0.2579 -0.3737 -0.4632 +27879TIP3 OH238259 8.914 4.675 1.171 -0.1000 0.6056 -0.3040 +27879TIP3 H138260 8.981 4.606 1.176 0.7725 1.3829 -0.9598 +27879TIP3 H238261 8.913 4.714 1.258 0.0871 0.3953 -0.2045 +27880TIP3 OH238262 5.216 10.275 2.044 -0.1504 -0.7380 -0.1678 +27880TIP3 H138263 5.230 10.261 1.950 0.9351 0.4217 -0.2160 +27880TIP3 H238264 5.245 10.194 2.085 0.7056 -0.7552 -0.7628 +27881TIP3 OH238265 3.366 1.910 0.233 0.0008 -0.1239 0.2682 +27881TIP3 H138266 3.321 1.844 0.286 0.3034 -0.4755 0.0916 +27881TIP3 H238267 3.456 1.877 0.226 0.4910 0.9403 1.2506 +27882TIP3 OH238268 11.369 7.892 21.392 -0.6956 0.0160 0.3077 +27882TIP3 H138269 11.303 7.871 21.326 0.0056 0.3118 -0.5094 +27882TIP3 H238270 11.452 7.892 21.344 -0.2024 0.5490 1.1300 +27883TIP3 OH238271 10.710 3.731 2.347 -0.4964 -0.4265 -0.1737 +27883TIP3 H138272 10.622 3.697 2.363 -0.4692 -0.4131 0.0120 +27883TIP3 H238273 10.768 3.658 2.367 -0.4253 -0.2134 0.4324 +27884TIP3 OH238274 8.118 5.718 1.751 0.0364 -0.3107 -0.3160 +27884TIP3 H138275 8.109 5.812 1.769 2.3577 -0.1011 0.0126 +27884TIP3 H238276 8.042 5.697 1.696 0.8176 2.3444 -2.6309 +27885TIP3 OH238277 10.004 4.731 21.908 0.3508 0.2783 -0.1616 +27885TIP3 H138278 10.078 4.755 21.963 2.0436 -0.9570 -1.7998 +27885TIP3 H238279 10.041 4.716 21.821 -1.2371 -3.3565 -0.4251 +27886TIP3 OH238280 1.587 1.007 0.101 -0.5444 -0.2488 -0.5973 +27886TIP3 H138281 1.518 1.019 0.036 -0.1071 2.0293 -0.7164 +27886TIP3 H238282 1.583 1.086 0.155 1.4253 -0.4303 -0.1124 +27887TIP3 OH238283 10.115 4.482 1.421 -0.5435 -0.3550 -0.0447 +27887TIP3 H138284 10.103 4.396 1.461 0.1361 -1.3329 -1.8452 +27887TIP3 H238285 10.032 4.501 1.378 -0.3230 -0.6360 -0.5992 +27888TIP3 OH238286 4.259 3.619 0.333 0.3455 -0.2302 -0.0106 +27888TIP3 H138287 4.172 3.600 0.297 0.2152 0.7485 -0.2474 +27888TIP3 H238288 4.258 3.578 0.420 -0.9664 1.1129 0.6551 +27889TIP3 OH238289 1.187 5.535 2.444 0.0219 0.5222 -0.0179 +27889TIP3 H138290 1.196 5.488 2.527 -1.9811 0.9590 0.5053 +27889TIP3 H238291 1.156 5.622 2.470 -1.5206 0.3749 -1.2336 +27890TIP3 OH238292 0.779 9.252 20.075 0.2781 0.6161 0.5564 +27890TIP3 H138293 0.730 9.171 20.088 1.9152 -0.2539 1.5685 +27890TIP3 H238294 0.723 9.320 20.113 0.1658 -0.4540 2.4199 +27891TIP3 OH238295 3.679 0.124 21.731 -0.1053 -0.4169 0.4802 +27891TIP3 H138296 3.613 0.123 21.801 -0.1137 -0.2138 0.4757 +27891TIP3 H238297 3.709 0.033 21.725 2.0342 0.0446 2.7628 +27892TIP3 OH238298 3.977 4.508 21.109 -0.2971 0.3235 0.7069 +27892TIP3 H138299 3.883 4.525 21.114 -0.9784 -1.9986 -1.7595 +27892TIP3 H238300 3.991 4.434 21.168 -0.8163 -1.6289 -1.4574 +27893TIP3 OH238301 10.433 1.585 21.375 -0.4161 -0.1671 -0.0778 +27893TIP3 H138302 10.452 1.670 21.415 0.9305 -0.2962 -0.4001 +27893TIP3 H238303 10.339 1.588 21.357 -0.4684 1.0872 0.2879 +27894TIP3 OH238304 11.101 4.781 21.137 0.1699 0.1030 -0.2580 +27894TIP3 H138305 11.144 4.862 21.167 -0.1598 0.0664 0.3108 +27894TIP3 H238306 11.155 4.753 21.063 0.3660 0.7734 -0.3818 +27895TIP3 OH238307 10.253 5.653 1.587 0.6456 -0.5720 0.5487 +27895TIP3 H138308 10.258 5.731 1.643 -1.7604 -0.6473 0.9684 +27895TIP3 H238309 10.322 5.666 1.522 -0.4614 2.6259 -0.2040 +27896TIP3 OH238310 7.560 2.688 21.516 -0.3409 -0.6022 0.0368 +27896TIP3 H138311 7.628 2.666 21.453 0.8124 0.4838 0.8684 +27896TIP3 H238312 7.512 2.760 21.475 -0.4875 -0.8384 -0.2075 +27897TIP3 OH238313 2.943 8.751 20.374 0.3660 -0.1172 -0.0267 +27897TIP3 H138314 2.913 8.833 20.414 -0.3941 0.9708 -2.5679 +27897TIP3 H238315 2.991 8.706 20.443 -0.0355 2.0149 1.7542 +27898TIP3 OH238316 5.174 7.191 2.345 -0.4736 -0.0367 0.2140 +27898TIP3 H138317 5.244 7.241 2.388 -0.4275 0.5422 -0.5027 +27898TIP3 H238318 5.186 7.208 2.251 0.4902 -2.6449 -0.2197 +27899TIP3 OH238319 10.596 7.659 22.472 0.4088 0.1340 -0.2717 +27899TIP3 H138320 10.532 7.670 22.402 0.0459 1.3992 0.2174 +27899TIP3 H238321 10.612 7.748 22.504 2.4094 -0.1609 -0.3574 +27900TIP3 OH238322 6.966 1.722 3.049 -0.3850 0.0707 0.2424 +27900TIP3 H138323 6.903 1.715 3.121 -0.7082 0.3077 -0.0131 +27900TIP3 H238324 7.011 1.637 3.049 -0.2767 0.1221 0.8157 +27901TIP3 OH238325 7.937 3.881 3.461 -0.0716 -0.4893 0.5270 +27901TIP3 H138326 7.911 3.924 3.542 1.3300 -0.0223 0.7598 +27901TIP3 H238327 7.960 3.952 3.402 0.7411 -0.8637 0.3737 +27902TIP3 OH238328 8.904 8.659 1.846 0.2451 0.0991 0.1358 +27902TIP3 H138329 8.939 8.724 1.785 -0.2537 0.7795 0.5559 +27902TIP3 H238330 8.964 8.585 1.839 0.9656 0.6954 -0.1791 +27903TIP3 OH238331 9.659 2.158 3.249 -0.3375 -0.3249 -0.1658 +27903TIP3 H138332 9.681 2.090 3.312 1.9194 0.1899 -0.3061 +27903TIP3 H238333 9.684 2.120 3.164 5.1648 1.9303 0.0215 +27904TIP3 OH238334 8.453 7.138 20.546 -0.1937 -0.1283 0.0107 +27904TIP3 H138335 8.369 7.110 20.511 -1.0899 1.0138 1.1648 +27904TIP3 H238336 8.458 7.100 20.634 -0.5842 1.6584 0.8552 +27905TIP3 OH238337 5.270 9.078 21.553 0.2229 -0.1009 0.4956 +27905TIP3 H138338 5.273 9.078 21.457 0.4872 0.2141 0.4990 +27905TIP3 H238339 5.181 9.049 21.575 0.5589 -1.4137 0.1818 +27906TIP3 OH238340 0.518 4.162 19.841 -0.0297 -0.4105 0.6056 +27906TIP3 H138341 0.445 4.115 19.881 -0.4202 0.2155 0.6308 +27906TIP3 H238342 0.483 4.195 19.758 0.9843 -2.3645 -0.6886 +27907TIP3 OH238343 2.678 3.567 0.117 -0.1276 -0.0440 -0.0259 +27907TIP3 H138344 2.735 3.643 0.102 -1.1108 1.0007 1.2995 +27907TIP3 H238345 2.712 3.500 0.057 0.8825 1.3622 -1.1070 +27908TIP3 OH238346 0.088 8.942 2.238 -0.3031 0.0528 -0.1547 +27908TIP3 H138347 0.105 8.910 2.326 -0.7873 -0.1977 -0.1513 +27908TIP3 H238348 -0.007 8.949 2.233 -0.2645 0.3013 -0.5739 +27909TIP3 OH238349 1.198 5.233 18.284 -0.4788 0.2357 -0.6912 +27909TIP3 H138350 1.224 5.325 18.287 -4.5455 1.5991 -0.7002 +27909TIP3 H238351 1.154 5.224 18.200 -0.3186 -1.7178 -0.6036 +27910TIP3 OH238352 9.683 0.975 1.681 0.0563 0.1295 -0.3330 +27910TIP3 H138353 9.704 0.945 1.593 -1.5121 -0.4245 -0.5555 +27910TIP3 H238354 9.729 1.059 1.690 1.9987 -0.8283 -0.8405 +27911TIP3 OH238355 10.495 7.436 1.845 -0.1205 0.0111 -0.1296 +27911TIP3 H138356 10.515 7.359 1.792 1.3384 -0.3474 0.8754 +27911TIP3 H238357 10.405 7.422 1.874 -0.1491 -0.9180 -0.6211 +27912TIP3 OH238358 11.206 10.440 0.038 0.2183 0.3097 0.3172 +27912TIP3 H138359 11.248 10.364 0.078 -1.4670 -0.7897 0.0961 +27912TIP3 H238360 11.117 10.441 0.074 -0.0422 1.7320 -0.2695 +27913TIP3 OH238361 6.417 9.991 22.183 0.3942 0.1715 0.1534 +27913TIP3 H138362 6.397 10.081 22.156 -1.0406 0.8273 3.0543 +27913TIP3 H238363 6.331 9.949 22.193 1.0289 -1.4774 -0.8215 +27914TIP3 OH238364 3.842 2.639 1.335 -0.3995 0.1077 -0.1504 +27914TIP3 H138365 3.917 2.581 1.351 -1.1919 -1.2130 -1.0697 +27914TIP3 H238366 3.766 2.590 1.364 -1.0451 0.9406 -0.3674 +27915TIP3 OH238367 8.209 5.641 19.510 -0.0100 -0.2152 0.4387 +27915TIP3 H138368 8.192 5.594 19.429 1.6845 -0.5728 0.2479 +27915TIP3 H238369 8.288 5.693 19.492 0.5106 -0.4502 1.9057 +27916TIP3 OH238370 8.681 5.781 3.998 0.7403 -0.4044 -0.1399 +27916TIP3 H138371 8.704 5.791 3.906 2.0129 -0.0455 0.1931 +27916TIP3 H238372 8.630 5.701 4.002 0.2909 -0.1909 -1.2156 +27917TIP3 OH238373 5.574 11.262 1.327 -0.4191 0.3129 -0.0571 +27917TIP3 H138374 5.648 11.319 1.307 0.4113 0.0799 2.0432 +27917TIP3 H238375 5.537 11.297 1.408 -1.9983 -0.1825 -0.5204 +27918TIP3 OH238376 0.621 0.098 20.549 -0.2893 -0.1020 0.4310 +27918TIP3 H138377 0.703 0.050 20.556 -0.6197 -0.4987 2.0833 +27918TIP3 H238378 0.647 0.188 20.533 0.3955 -0.4859 -0.7787 +27919TIP3 OH238379 8.674 9.613 21.795 0.4461 -0.4111 0.0218 +27919TIP3 H138380 8.682 9.708 21.794 -0.5648 -0.3008 -1.6180 +27919TIP3 H238381 8.754 9.582 21.838 1.0526 1.1456 0.0570 +27920TIP3 OH238382 10.497 7.016 1.089 -0.6787 -0.1072 -0.0807 +27920TIP3 H138383 10.569 7.001 1.027 -0.6706 0.4725 -0.2121 +27920TIP3 H238384 10.418 7.011 1.036 -0.7270 -0.4930 0.0211 +27921TIP3 OH238385 1.044 8.724 21.999 -0.0894 -0.2020 0.0482 +27921TIP3 H138386 1.057 8.629 21.989 -0.7358 -0.2655 -0.2353 +27921TIP3 H238387 1.094 8.762 21.928 -1.6651 -0.4635 -1.2453 +27922TIP3 OH238388 3.833 5.555 21.476 0.4975 0.3030 -0.1225 +27922TIP3 H138389 3.861 5.466 21.453 1.6749 0.9192 -1.2086 +27922TIP3 H238390 3.738 5.549 21.481 0.6181 -1.4103 1.6632 +27923TIP3 OH238391 8.942 5.801 0.717 -0.1451 -0.4232 0.2112 +27923TIP3 H138392 8.925 5.875 0.776 0.7857 0.4315 -0.5541 +27923TIP3 H238393 8.924 5.724 0.771 0.2608 0.3272 1.4851 +27924TIP3 OH238394 5.369 6.268 1.515 0.1466 -0.2459 0.6675 +27924TIP3 H138395 5.336 6.339 1.571 1.0082 -2.0497 3.7326 +27924TIP3 H238396 5.308 6.196 1.530 0.9184 -1.0721 -0.0690 +27925TIP3 OH238397 10.701 2.501 20.986 -0.1885 0.1267 0.3761 +27925TIP3 H138398 10.671 2.420 21.028 1.5889 0.5336 2.6430 +27925TIP3 H238399 10.728 2.474 20.898 -0.9532 -1.4433 0.5815 +27926TIP3 OH238400 9.330 7.513 1.514 -0.6275 -0.0365 0.1236 +27926TIP3 H138401 9.307 7.443 1.452 -0.3824 -2.5114 2.6336 +27926TIP3 H238402 9.425 7.506 1.523 -0.3798 1.7435 -0.7682 +27927TIP3 OH238403 6.112 4.600 2.463 0.4228 0.0115 0.1263 +27927TIP3 H138404 6.056 4.588 2.540 -0.6139 0.4356 -0.5317 +27927TIP3 H238405 6.106 4.693 2.443 2.6162 0.3828 0.9266 +27928TIP3 OH238406 0.679 4.824 0.845 -0.0145 0.3080 0.2732 +27928TIP3 H138407 0.702 4.745 0.796 -0.5507 0.3458 -0.0516 +27928TIP3 H238408 0.741 4.826 0.918 -0.0655 -0.4765 0.3487 +27929TIP3 OH238409 5.966 5.854 2.305 0.0170 -0.3329 0.4637 +27929TIP3 H138410 5.991 5.928 2.361 1.3178 0.5651 -1.2090 +27929TIP3 H238411 6.013 5.869 2.223 -1.0969 -2.0920 -0.5628 +27930TIP3 OH238412 2.886 6.692 0.477 0.7466 0.3797 -0.2049 +27930TIP3 H138413 2.796 6.718 0.455 0.5574 0.6534 0.8204 +27930TIP3 H238414 2.938 6.718 0.401 0.0258 0.6159 -0.6292 +27931TIP3 OH238415 5.671 3.399 3.902 0.2025 -0.3818 -0.7015 +27931TIP3 H138416 5.723 3.479 3.908 -2.2686 1.2367 0.8322 +27931TIP3 H238417 5.702 3.344 3.974 -0.5458 0.8345 0.5958 +27932TIP3 OH238418 1.388 1.581 2.962 -0.3838 0.0891 -0.4710 +27932TIP3 H138419 1.333 1.659 2.965 0.2048 0.5004 -0.2594 +27932TIP3 H238420 1.474 1.613 2.936 -0.0685 -0.4543 -0.1211 +27933TIP3 OH238421 0.680 7.635 22.042 -0.2823 -0.3093 0.0613 +27933TIP3 H138422 0.654 7.667 21.956 1.0843 -0.6762 -0.5053 +27933TIP3 H238423 0.694 7.714 22.094 -1.8353 -0.0901 0.2043 +27934TIP3 OH238424 5.495 1.747 1.163 0.5404 0.3095 -0.0898 +27934TIP3 H138425 5.542 1.664 1.155 -0.6119 -0.6764 2.2259 +27934TIP3 H238426 5.407 1.729 1.128 0.0427 0.2660 1.1219 +27935TIP3 OH238427 5.366 2.842 2.406 0.0005 0.0289 -0.2265 +27935TIP3 H138428 5.353 2.868 2.497 0.7115 -0.5119 0.0312 +27935TIP3 H238429 5.323 2.912 2.355 0.2723 0.7349 0.4975 +27936TIP3 OH238430 4.416 2.133 1.969 0.2490 -0.0482 -0.1309 +27936TIP3 H138431 4.428 2.051 1.922 -0.4430 -0.1080 -0.2173 +27936TIP3 H238432 4.399 2.198 1.901 1.0357 0.2186 -0.0803 +27937TIP3 OH238433 2.595 8.620 3.116 -0.0516 0.3923 -0.4648 +27937TIP3 H138434 2.509 8.630 3.156 0.7998 0.6054 1.4186 +27937TIP3 H238435 2.580 8.638 3.023 -1.9687 0.7227 -0.1414 +27938TIP3 OH238436 10.818 9.050 0.010 0.1856 0.5673 -0.5879 +27938TIP3 H138437 10.746 9.112 0.020 -0.0489 0.1035 0.7908 +27938TIP3 H238438 10.864 9.054 0.093 0.0654 -1.2308 -0.4022 +27939TIP3 OH238439 4.818 7.113 20.512 0.5294 -0.1596 0.4553 +27939TIP3 H138440 4.913 7.105 20.522 0.6214 0.3169 0.0086 +27939TIP3 H238441 4.801 7.086 20.421 0.4984 1.7509 -0.1407 +27940TIP3 OH238442 8.815 0.043 3.496 0.2120 0.3985 -0.3389 +27940TIP3 H138443 8.846 0.120 3.447 -1.9620 0.6508 -1.4478 +27940TIP3 H238444 8.803 0.075 3.585 0.8159 0.9161 -0.4337 +27941TIP3 OH238445 11.077 11.103 1.678 0.2101 -0.3955 0.0588 +27941TIP3 H138446 11.104 11.163 1.748 -0.8832 -0.2820 0.4033 +27941TIP3 H238447 11.111 11.018 1.705 2.4948 0.1798 -0.8468 +27942TIP3 OH238448 7.974 9.525 21.168 -0.3723 0.5592 -0.1357 +27942TIP3 H138449 8.060 9.544 21.129 -0.0946 -0.6934 -0.1694 +27942TIP3 H238450 7.925 9.484 21.097 -1.2907 1.9673 -0.3463 +27943TIP3 OH238451 7.405 1.605 20.219 0.1726 0.4110 0.1792 +27943TIP3 H138452 7.472 1.596 20.151 0.9359 0.5273 0.8973 +27943TIP3 H238453 7.322 1.599 20.172 0.6861 0.5894 -0.7730 +27944TIP3 OH238454 9.314 3.638 18.875 -0.2208 0.3746 0.1988 +27944TIP3 H138455 9.225 3.659 18.847 -0.3691 -1.5874 -1.0175 +27944TIP3 H238456 9.359 3.614 18.794 1.5960 1.7929 0.7291 +27945TIP3 OH238457 8.900 8.419 3.915 0.1119 -0.3504 -0.3373 +27945TIP3 H138458 8.936 8.431 4.003 0.1878 -2.3654 -0.0377 +27945TIP3 H238459 8.858 8.502 3.894 -0.6091 -0.0827 1.9371 +27946TIP3 OH238460 5.131 4.817 1.447 0.2519 -0.4786 0.6982 +27946TIP3 H138461 5.077 4.807 1.368 2.0716 -1.9696 -0.4419 +27946TIP3 H238462 5.083 4.769 1.515 -1.0465 0.3131 0.3869 +27947TIP3 OH238463 8.102 7.233 2.269 0.1798 -0.3932 -0.0800 +27947TIP3 H138464 8.124 7.260 2.180 0.4156 0.7603 0.3167 +27947TIP3 H238465 8.056 7.149 2.258 -0.7056 0.2386 -1.3563 +27948TIP3 OH238466 10.862 6.879 20.078 0.0568 0.5126 -0.0016 +27948TIP3 H138467 10.939 6.916 20.034 -0.8393 3.1680 0.4840 +27948TIP3 H238468 10.896 6.805 20.128 2.3761 1.8270 0.5067 +27949TIP3 OH238469 4.916 0.494 1.428 -0.4232 0.0930 0.3578 +27949TIP3 H138470 4.821 0.494 1.421 -0.4667 -2.3665 0.0370 +27949TIP3 H238471 4.947 0.513 1.340 -0.5576 1.5644 0.5951 +27950TIP3 OH238472 1.939 6.725 19.337 -0.3474 -0.8653 -0.7923 +27950TIP3 H138473 1.988 6.729 19.255 -1.8215 -0.7353 -1.7152 +27950TIP3 H238474 1.928 6.817 19.362 -1.6354 -0.7746 -1.5777 +27951TIP3 OH238475 5.360 5.874 4.322 0.4382 -0.1546 -0.2070 +27951TIP3 H138476 5.356 5.819 4.401 -2.3268 0.9459 0.5059 +27951TIP3 H238477 5.362 5.811 4.250 2.2601 -1.1727 0.6347 +27952TIP3 OH238478 5.267 11.432 0.822 0.7851 -0.0639 0.5730 +27952TIP3 H138479 5.350 11.393 0.850 1.2126 0.5703 0.2210 +27952TIP3 H238480 5.221 11.361 0.777 1.0233 -0.4906 0.9942 +27953TIP3 OH238481 7.438 5.083 20.807 -0.3394 0.6667 -0.3047 +27953TIP3 H138482 7.367 5.034 20.765 0.4760 0.0624 -1.0174 +27953TIP3 H238483 7.404 5.104 20.894 -0.8360 -0.9404 -0.0698 +27954TIP3 OH238484 5.796 5.522 2.710 -0.1498 0.0812 -0.4123 +27954TIP3 H138485 5.758 5.458 2.771 -2.2304 0.6069 -1.0696 +27954TIP3 H238486 5.811 5.473 2.629 -3.7684 0.7227 -1.6481 +27955TIP3 OH238487 1.373 5.983 22.383 -0.7655 -0.4147 0.3334 +27955TIP3 H138488 1.352 6.055 22.324 -0.4966 -1.0631 -0.5857 +27955TIP3 H238489 1.302 5.983 22.447 -1.7840 -0.4730 -0.7495 +27956TIP3 OH238490 1.727 8.184 22.058 0.6048 0.2596 0.1433 +27956TIP3 H138491 1.808 8.215 22.018 -0.6559 0.4890 -2.4204 +27956TIP3 H238492 1.670 8.261 22.062 -0.0861 -0.2456 0.3069 +27957TIP3 OH238493 8.752 6.218 0.600 -0.1859 0.4620 0.3541 +27957TIP3 H138494 8.835 6.203 0.554 -0.6500 -1.3460 0.0357 +27957TIP3 H238495 8.685 6.207 0.534 -0.7214 1.3925 0.7290 +27958TIP3 OH238496 2.725 5.230 20.490 0.4623 -0.2952 0.1426 +27958TIP3 H138497 2.808 5.186 20.472 0.2423 -0.8149 0.3609 +27958TIP3 H238498 2.665 5.196 20.424 0.4311 0.1123 -0.0404 +27959TIP3 OH238499 3.347 8.027 22.084 0.4214 -0.2511 0.0993 +27959TIP3 H138500 3.428 8.049 22.131 -0.3748 -0.9402 1.9176 +27959TIP3 H238501 3.376 7.987 22.003 1.8924 0.7901 0.0760 +27960TIP3 OH238502 0.768 1.630 18.930 0.1159 -0.2309 -0.2309 +27960TIP3 H138503 0.741 1.606 18.841 -0.5348 -2.0413 0.3987 +27960TIP3 H238504 0.749 1.552 18.982 0.3307 0.8427 1.5374 +27961TIP3 OH238505 7.076 8.033 20.289 0.0201 0.4859 0.1628 +27961TIP3 H138506 7.103 8.075 20.371 0.1040 -0.9443 0.9095 +27961TIP3 H238507 7.159 8.019 20.242 0.1513 -0.0593 0.5394 +27962TIP3 OH238508 6.201 4.655 22.231 -0.0641 -0.0784 0.2436 +27962TIP3 H138509 6.256 4.714 22.282 -0.3069 -0.1299 0.5679 +27962TIP3 H238510 6.261 4.585 22.204 -0.0122 -0.2442 0.7719 +27963TIP3 OH238511 4.481 0.993 0.298 0.3162 -0.1441 -0.0831 +27963TIP3 H138512 4.396 0.951 0.286 0.1851 0.1803 -0.3200 +27963TIP3 H238513 4.461 1.087 0.298 0.4069 -0.0792 1.8468 +27964TIP3 OH238514 1.219 3.792 0.833 0.9501 0.4273 0.2309 +27964TIP3 H138515 1.219 3.752 0.920 0.0776 0.3796 0.2229 +27964TIP3 H238516 1.237 3.720 0.773 -0.6772 -0.0128 0.2113 +27965TIP3 OH238517 3.021 6.200 20.116 0.1892 0.4413 0.4204 +27965TIP3 H138518 3.073 6.137 20.167 1.2270 0.2716 -0.7907 +27965TIP3 H238519 3.086 6.246 20.062 -0.9239 0.2633 -1.1176 +27966TIP3 OH238520 0.540 10.708 2.844 -0.1386 0.4219 0.1826 +27966TIP3 H138521 0.543 10.770 2.771 0.4545 0.3561 0.1491 +27966TIP3 H238522 0.491 10.754 2.912 -2.5556 -0.2964 -0.9742 +27967TIP3 OH238523 0.928 6.498 21.827 -0.0104 0.0550 0.0269 +27967TIP3 H138524 0.921 6.470 21.919 0.8872 0.7927 0.3291 +27967TIP3 H238525 1.017 6.531 21.819 -0.4990 1.2149 -0.7787 +27968TIP3 OH238526 4.536 6.191 0.872 0.2103 -0.0989 -0.3045 +27968TIP3 H138527 4.475 6.136 0.821 0.0262 -0.4863 0.3205 +27968TIP3 H238528 4.491 6.275 0.879 0.1241 -0.1209 -0.5717 +27969TIP3 OH238529 3.749 0.326 1.879 0.4040 0.5390 0.3849 +27969TIP3 H138530 3.741 0.418 1.854 1.4055 0.6721 0.5447 +27969TIP3 H238531 3.683 0.281 1.826 0.1098 1.3065 0.0952 +27970TIP3 OH238532 4.617 4.485 4.684 0.3574 -0.4200 -0.2655 +27970TIP3 H138533 4.673 4.509 4.610 -0.2528 -2.7432 -1.5811 +27970TIP3 H238534 4.677 4.444 4.747 0.3449 -2.2271 -1.3518 +27971TIP3 OH238535 8.539 1.351 3.239 0.0794 -0.6029 0.3087 +27971TIP3 H138536 8.616 1.319 3.286 -0.2592 -2.1096 -0.0873 +27971TIP3 H238537 8.490 1.400 3.305 0.6658 -0.8648 0.9587 +27972TIP3 OH238538 7.021 5.392 3.664 -0.3458 0.0570 -0.1527 +27972TIP3 H138539 7.084 5.418 3.731 0.3999 -2.5755 0.2841 +27972TIP3 H238540 6.936 5.419 3.700 0.2169 0.5177 0.8806 +27973TIP3 OH238541 10.150 5.957 2.323 -0.2627 -0.4126 0.3503 +27973TIP3 H138542 10.234 5.910 2.332 -1.0169 -1.8436 0.1661 +27973TIP3 H238543 10.130 5.952 2.230 -0.1943 0.5929 0.2774 +27974TIP3 OH238544 7.715 2.899 1.797 -0.1371 0.5259 0.2006 +27974TIP3 H138545 7.675 2.820 1.761 -0.1144 1.0545 -1.0109 +27974TIP3 H238546 7.809 2.885 1.788 -0.0949 0.2919 0.8910 +27975TIP3 OH238547 7.629 4.072 22.138 0.4994 -0.0901 0.6302 +27975TIP3 H138548 7.579 4.122 22.203 0.9784 -0.1403 1.0509 +27975TIP3 H238549 7.639 3.985 22.178 -0.1851 -0.4753 -0.0214 +27976TIP3 OH238550 8.525 2.688 21.908 -0.5640 0.8666 -0.1333 +27976TIP3 H138551 8.611 2.709 21.872 0.5696 -1.5880 0.8570 +27976TIP3 H238552 8.528 2.721 21.998 0.5547 -1.6594 0.8544 +27977TIP3 OH238553 2.199 9.742 1.498 -0.7419 -0.1094 0.1673 +27977TIP3 H138554 2.136 9.688 1.545 -1.6425 0.9591 0.2305 +27977TIP3 H238555 2.146 9.803 1.448 0.2240 -0.3379 -1.1950 +27978TIP3 OH238556 9.177 1.544 21.468 -0.1565 0.0284 -0.0634 +27978TIP3 H138557 9.237 1.470 21.470 -0.1337 0.0546 0.1766 +27978TIP3 H238558 9.093 1.508 21.498 0.1581 0.3798 1.3066 +27979TIP3 OH238559 2.596 9.097 21.192 0.0345 -0.5363 0.0012 +27979TIP3 H138560 2.642 9.175 21.225 1.0563 -0.6608 -1.0731 +27979TIP3 H238561 2.507 9.128 21.174 0.9825 1.0290 -2.5023 +27980TIP3 OH238562 4.560 1.768 2.595 0.2931 0.1730 0.0025 +27980TIP3 H138563 4.574 1.677 2.569 1.7372 0.3408 0.0962 +27980TIP3 H238564 4.530 1.763 2.686 -0.9668 -0.2470 -0.4174 +27981TIP3 OH238565 5.270 3.897 19.094 0.3277 0.2383 0.2016 +27981TIP3 H138566 5.209 3.967 19.069 -1.2661 -0.6035 1.5765 +27981TIP3 H238567 5.295 3.857 19.010 -1.4227 0.2996 -0.4062 +27982TIP3 OH238568 11.341 7.310 21.320 -0.2293 -0.3327 0.5365 +27982TIP3 H138569 11.360 7.310 21.414 1.0402 -2.8864 0.3613 +27982TIP3 H238570 11.346 7.218 21.295 -2.1210 0.0987 -1.7660 +27983TIP3 OH238571 5.318 7.308 0.575 -1.0812 0.3082 -0.1075 +27983TIP3 H138572 5.279 7.395 0.568 -0.5794 0.4559 -1.4686 +27983TIP3 H238573 5.297 7.266 0.492 -0.5538 -0.5422 0.1796 +27984TIP3 OH238574 6.870 3.598 20.796 0.3669 -0.0702 0.4417 +27984TIP3 H138575 6.922 3.568 20.871 0.4240 -0.1178 0.3849 +27984TIP3 H238576 6.867 3.522 20.738 -0.4907 -0.3406 0.8320 +27985TIP3 OH238577 5.613 0.448 1.465 0.2892 0.1532 0.0954 +27985TIP3 H138578 5.659 0.365 1.455 0.8253 0.3926 0.5228 +27985TIP3 H238579 5.538 0.427 1.521 1.4400 0.3003 1.7603 +27986TIP3 OH238580 6.128 2.515 21.255 -0.2858 0.0711 -0.9049 +27986TIP3 H138581 6.190 2.563 21.199 2.0539 -1.8660 -0.1282 +27986TIP3 H238582 6.142 2.552 21.342 -0.0576 -0.5124 -0.6906 +27987TIP3 OH238583 0.252 3.957 22.072 -0.9807 -0.7693 -0.1905 +27987TIP3 H138584 0.241 3.902 21.995 -1.7993 -0.4166 -0.3426 +27987TIP3 H238585 0.223 3.903 22.146 -0.4474 -1.0160 -0.1560 +27988TIP3 OH238586 10.252 10.059 -0.001 0.1177 0.2280 0.0573 +27988TIP3 H138587 10.317 10.122 -0.030 0.6694 0.2250 1.2067 +27988TIP3 H238588 10.248 10.071 0.094 0.0931 -1.3014 0.2820 +27989TIP3 OH238589 5.940 7.195 0.789 -0.6582 0.3156 0.1307 +27989TIP3 H138590 5.982 7.215 0.873 -0.4912 -2.4333 0.7951 +27989TIP3 H238591 6.007 7.211 0.724 -0.1272 0.5245 0.7195 +27990TIP3 OH238592 6.563 3.364 2.260 0.3448 0.0821 -0.0806 +27990TIP3 H138593 6.555 3.277 2.222 1.3890 0.7567 -2.0282 +27990TIP3 H238594 6.528 3.423 2.192 1.9149 1.3210 0.1178 +27991TIP3 OH238595 4.478 10.895 2.092 0.0218 -0.2133 -0.0697 +27991TIP3 H138596 4.492 10.927 2.003 1.6353 -5.6661 -2.1906 +27991TIP3 H238597 4.565 10.900 2.132 0.8586 -3.3593 -1.2126 +27992TIP3 OH238598 8.776 0.738 0.707 0.3516 0.2075 0.0358 +27992TIP3 H138599 8.857 0.790 0.713 1.4211 -1.4483 0.8384 +27992TIP3 H238600 8.737 0.764 0.624 2.0173 0.6340 -0.6639 +27993TIP3 OH238601 4.452 6.682 21.705 0.1639 -0.0816 -0.0036 +27993TIP3 H138602 4.433 6.605 21.651 -0.3004 -0.9071 1.2846 +27993TIP3 H238603 4.512 6.650 21.772 -0.6276 0.4765 1.0068 +27994TIP3 OH238604 3.746 8.306 2.449 -0.2005 0.0580 0.4738 +27994TIP3 H138605 3.710 8.395 2.445 -0.1076 0.0786 -2.1898 +27994TIP3 H238606 3.840 8.319 2.438 -0.1913 -0.3575 0.0465 +27995TIP3 OH238607 2.415 7.724 19.977 -0.4472 -0.4408 -0.0420 +27995TIP3 H138608 2.326 7.738 20.010 0.0205 -0.3897 1.2435 +27995TIP3 H238609 2.455 7.666 20.041 0.2051 -1.1226 -1.0413 +27996TIP3 OH238610 1.812 8.546 21.958 -0.6655 -0.1895 0.6372 +27996TIP3 H138611 1.747 8.480 21.981 0.6422 -1.7480 0.1144 +27996TIP3 H238612 1.888 8.495 21.930 -0.3374 1.5334 -1.9893 +27997TIP3 OH238613 7.832 6.221 3.324 -0.2044 0.2016 0.0268 +27997TIP3 H138614 7.771 6.169 3.376 -0.7166 -0.4018 -1.1318 +27997TIP3 H238615 7.851 6.298 3.378 -0.9648 -0.2424 0.9498 +27998TIP3 OH238616 3.709 5.194 1.515 -0.4772 0.3061 -0.4046 +27998TIP3 H138617 3.788 5.163 1.469 0.9019 -0.4151 2.2682 +27998TIP3 H238618 3.717 5.289 1.515 0.9499 0.2128 0.6799 +27999TIP3 OH238619 3.890 6.812 2.375 0.3879 0.2801 0.0765 +27999TIP3 H138620 3.932 6.776 2.454 -0.0217 2.6977 1.5114 +27999TIP3 H238621 3.820 6.749 2.355 1.3335 -1.0782 0.8185 +28000TIP3 OH238622 8.385 4.248 22.008 -0.3851 -0.1093 -0.9920 +28000TIP3 H138623 8.474 4.212 22.016 -0.6624 -0.6183 -0.0122 +28000TIP3 H238624 8.362 4.233 21.917 -0.1772 -1.7390 -0.8157 +28001TIP3 OH238625 8.558 6.777 3.075 0.1216 0.6839 -0.2636 +28001TIP3 H138626 8.506 6.700 3.051 -0.1788 0.2066 1.7393 +28001TIP3 H238627 8.645 6.759 3.039 -0.3894 0.2343 -1.3185 +28002TIP3 OH238628 1.087 0.401 3.064 0.0100 -0.2891 -0.1490 +28002TIP3 H138629 1.025 0.336 3.093 0.9131 -0.9255 0.4008 +28002TIP3 H238630 1.172 0.369 3.094 0.7332 0.0661 -1.6941 +28003TIP3 OH238631 0.535 8.392 21.080 0.1527 -0.0003 -0.5024 +28003TIP3 H138632 0.456 8.357 21.122 0.1169 -0.1652 -0.7070 +28003TIP3 H238633 0.503 8.427 20.997 0.1012 0.9617 -0.0922 +28004TIP3 OH238634 2.796 1.463 3.774 -0.7515 -0.2605 -1.2006 +28004TIP3 H138635 2.710 1.424 3.754 -1.0038 -0.0215 -0.5879 +28004TIP3 H238636 2.791 1.550 3.736 -1.2778 0.2396 -0.0164 +28005TIP3 OH238637 2.968 5.382 2.894 0.0852 0.0074 0.2803 +28005TIP3 H138638 2.882 5.352 2.921 0.7726 -0.9690 1.4600 +28005TIP3 H238639 2.969 5.371 2.799 0.2663 -3.8235 0.5898 +28006TIP3 OH238640 3.669 3.221 1.926 -0.1227 -0.2163 0.4429 +28006TIP3 H138641 3.636 3.139 1.891 -0.2564 0.0125 0.0267 +28006TIP3 H238642 3.702 3.199 2.013 4.1265 -1.7175 -1.2695 +28007TIP3 OH238643 3.829 2.348 3.917 -0.1991 0.0048 -0.2075 +28007TIP3 H138644 3.854 2.321 3.828 -1.9408 -2.3477 -0.0801 +28007TIP3 H238645 3.734 2.340 3.918 -0.1627 -0.6083 2.0549 +28008TIP3 OH238646 11.116 2.717 22.148 0.4190 0.3952 -0.2177 +28008TIP3 H138647 11.159 2.788 22.101 -0.8560 0.6368 -1.0830 +28008TIP3 H238648 11.023 2.738 22.143 0.1300 -0.4456 1.0209 +28009TIP3 OH238649 4.674 0.661 19.787 0.6602 -0.0144 -0.0314 +28009TIP3 H138650 4.757 0.707 19.777 0.5514 0.1184 -0.3214 +28009TIP3 H238651 4.611 0.730 19.808 0.8306 -0.2448 1.3288 +28010TIP3 OH238652 9.890 7.296 21.265 0.3417 0.1762 -0.0596 +28010TIP3 H138653 9.795 7.302 21.277 -0.0877 -0.8844 -2.3624 +28010TIP3 H238654 9.901 7.283 21.171 2.8610 1.5794 -0.0387 +28011TIP3 OH238655 5.404 8.504 19.003 0.3389 -0.3571 -0.1461 +28011TIP3 H138656 5.419 8.594 19.033 0.1538 -0.5068 0.4232 +28011TIP3 H238657 5.343 8.468 19.067 2.0746 -1.5607 0.9389 +28012TIP3 OH238658 7.686 5.554 21.973 -0.2721 -0.2875 -0.2771 +28012TIP3 H138659 7.609 5.587 21.927 -0.8265 0.1154 0.8977 +28012TIP3 H238660 7.751 5.623 21.963 0.7773 -1.5306 -3.1601 +28013TIP3 OH238661 9.704 3.914 2.295 0.1412 0.3607 -0.2835 +28013TIP3 H138662 9.660 3.996 2.316 -0.9537 -0.1912 -0.3557 +28013TIP3 H238663 9.640 3.864 2.245 0.3519 -1.0409 0.7907 +28014TIP3 OH238664 10.309 8.423 19.741 0.2995 0.5599 -0.0379 +28014TIP3 H138665 10.320 8.394 19.832 -0.9906 -0.3161 -0.1394 +28014TIP3 H238666 10.342 8.350 19.688 0.8925 0.9997 -0.2801 +28015TIP3 OH238667 9.406 9.239 21.916 -0.1748 0.6008 0.3786 +28015TIP3 H138668 9.471 9.246 21.986 -1.0525 1.6425 1.1317 +28015TIP3 H238669 9.409 9.323 21.871 -0.6257 0.4726 0.1017 +28016TIP3 OH238670 3.413 11.506 0.526 -0.5370 -0.0077 0.1029 +28016TIP3 H138671 3.456 11.569 0.468 -1.9172 0.5371 -0.3483 +28016TIP3 H238672 3.486 11.459 0.568 0.4918 0.7568 -0.7800 +28017TIP3 OH238673 2.085 1.783 1.614 -0.5599 -0.0000 0.2034 +28017TIP3 H138674 2.029 1.762 1.689 -0.5725 -3.4761 -0.6200 +28017TIP3 H238675 2.033 1.757 1.538 0.7964 0.1570 -0.8028 +28018TIP3 OH238676 8.032 6.066 3.580 -0.1320 -0.4748 0.1348 +28018TIP3 H138677 7.952 6.014 3.578 -0.5537 0.1524 0.4869 +28018TIP3 H238678 8.033 6.105 3.667 -0.4393 1.0451 -0.5169 +28019TIP3 OH238679 7.369 1.703 20.979 0.5209 -0.6698 0.2598 +28019TIP3 H138680 7.411 1.634 21.030 0.9058 -1.2150 -0.7730 +28019TIP3 H238681 7.283 1.713 21.020 0.6232 -1.4615 0.6943 +28020TIP3 OH238682 8.521 8.668 3.022 0.3039 0.6396 -0.0378 +28020TIP3 H138683 8.533 8.605 3.092 1.5728 -3.0854 -3.2149 +28020TIP3 H238684 8.427 8.670 3.005 0.2628 -0.7460 -0.0664 +28021TIP3 OH238685 7.630 9.292 21.794 0.4535 -0.1445 -0.1910 +28021TIP3 H138686 7.575 9.266 21.867 0.7612 0.7136 0.3712 +28021TIP3 H238687 7.719 9.269 21.821 0.2803 -3.3864 -1.9182 +28022TIP3 OH238688 2.956 6.130 3.537 0.0848 0.3388 0.1376 +28022TIP3 H138689 2.920 6.042 3.526 1.1930 -0.0990 -0.0566 +28022TIP3 H238690 3.047 6.116 3.561 0.1596 1.4345 0.5368 +28023TIP3 OH238691 1.581 2.949 2.718 -0.0843 -0.6994 -0.3924 +28023TIP3 H138692 1.648 2.932 2.651 0.2002 -1.1295 -0.0029 +28023TIP3 H238693 1.498 2.933 2.675 -0.0801 1.7776 -1.5086 +28024TIP3 OH238694 6.838 5.930 2.465 0.3175 -0.2769 0.3044 +28024TIP3 H138695 6.788 6.009 2.482 -1.4276 -1.2120 -0.1841 +28024TIP3 H238696 6.924 5.946 2.504 0.2291 2.0673 -0.3419 +28025TIP3 OH238697 7.050 4.220 0.745 -0.4504 0.0010 0.1347 +28025TIP3 H138698 6.995 4.295 0.764 -2.9036 -1.7083 0.2197 +28025TIP3 H238699 7.032 4.158 0.815 1.9494 -0.4987 0.3898 +28026TIP3 OH238700 0.352 2.009 22.028 -0.2189 -0.0360 -0.0918 +28026TIP3 H138701 0.425 2.071 22.032 0.0289 -0.3781 0.8099 +28026TIP3 H238702 0.291 2.049 21.966 0.2192 0.8134 0.0058 +28027TIP3 OH238703 4.816 7.035 0.642 -0.3844 -0.1401 0.0343 +28027TIP3 H138704 4.825 7.056 0.735 0.1256 0.2272 -0.0923 +28027TIP3 H238705 4.887 6.973 0.625 0.8191 1.3290 -0.5502 +28028TIP3 OH238706 5.271 2.266 1.187 0.4257 -0.0494 -0.7516 +28028TIP3 H138707 5.362 2.274 1.218 0.3601 2.6668 -0.9763 +28028TIP3 H238708 5.274 2.197 1.122 2.0557 -0.9164 0.1609 +28029TIP3 OH238709 9.487 4.644 20.594 -0.3035 -0.3410 -0.9411 +28029TIP3 H138710 9.439 4.722 20.621 0.5202 -0.3494 0.6051 +28029TIP3 H238711 9.524 4.668 20.509 0.9177 1.4244 0.0135 +28030TIP3 OH238712 2.500 5.542 3.279 0.0279 0.2159 -0.3358 +28030TIP3 H138713 2.424 5.513 3.330 1.2527 -2.1260 0.3509 +28030TIP3 H238714 2.530 5.622 3.323 -1.0667 0.2387 0.3970 +28031TIP3 OH238715 6.430 1.580 1.587 0.1691 -0.1387 -0.2503 +28031TIP3 H138716 6.486 1.630 1.646 1.5797 -0.7473 -1.0423 +28031TIP3 H238717 6.351 1.562 1.639 1.4453 -0.8327 1.5338 +28032TIP3 OH238718 7.608 2.967 2.104 0.2135 0.5440 0.6208 +28032TIP3 H138719 7.562 2.896 2.059 -1.7506 2.4117 -0.4942 +28032TIP3 H238720 7.683 2.987 2.048 0.0283 0.2251 0.2580 +28033TIP3 OH238721 6.580 5.099 2.197 -0.0336 0.0360 -0.4294 +28033TIP3 H138722 6.579 5.165 2.128 0.2890 -0.7493 -1.2111 +28033TIP3 H238723 6.643 5.033 2.165 2.1124 0.8662 1.7543 +28034TIP3 OH238724 8.984 8.534 21.791 0.3489 0.2507 -0.1081 +28034TIP3 H138725 8.903 8.571 21.825 0.3748 0.8729 -0.6839 +28034TIP3 H238726 8.962 8.504 21.702 0.8324 0.8005 -0.4263 +28035TIP3 OH238727 6.366 5.551 4.737 -0.3061 -0.4331 0.0666 +28035TIP3 H138728 6.296 5.591 4.788 0.0916 -0.0265 0.2956 +28035TIP3 H238729 6.405 5.623 4.689 0.4232 -0.5445 0.4889 +28036TIP3 OH238730 5.046 6.059 3.259 -0.0541 -0.3326 0.6803 +28036TIP3 H138731 5.139 6.041 3.243 0.2336 0.0166 1.8376 +28036TIP3 H238732 5.029 6.019 3.344 -0.6430 0.6729 1.0503 +28037TIP3 OH238733 6.212 2.504 20.328 -0.3983 -0.2185 -0.1673 +28037TIP3 H138734 6.171 2.475 20.246 -2.2071 -0.8102 0.8739 +28037TIP3 H238735 6.208 2.600 20.325 1.2259 -0.1657 -1.5397 +28038TIP3 OH238736 6.903 0.958 21.824 0.1025 -0.1245 -0.0679 +28038TIP3 H138737 6.949 1.017 21.764 -1.8257 -0.1430 -1.6790 +28038TIP3 H238738 6.915 0.871 21.785 -0.5721 -0.2276 -0.0507 +28039TIP3 OH238739 4.290 5.508 3.550 -0.6713 -0.8379 0.3093 +28039TIP3 H138740 4.378 5.505 3.514 0.1697 1.1658 1.9563 +28039TIP3 H238741 4.247 5.429 3.517 1.4436 -1.4302 -1.2260 +28040TIP3 OH238742 3.567 9.532 2.907 0.1238 0.3821 0.0048 +28040TIP3 H138743 3.652 9.495 2.931 0.7797 0.7052 -1.6558 +28040TIP3 H238744 3.540 9.581 2.983 2.0829 1.3895 0.1265 +28041TIP3 OH238745 8.500 10.191 1.347 0.3531 0.5316 0.0173 +28041TIP3 H138746 8.442 10.117 1.332 0.1849 0.8928 -1.2444 +28041TIP3 H238747 8.444 10.258 1.387 -1.0963 2.0674 -3.9704 +28042TIP3 OH238748 7.462 10.011 0.225 -0.1128 0.2043 0.0802 +28042TIP3 H138749 7.499 10.003 0.137 -0.9854 1.2778 -0.4137 +28042TIP3 H238750 7.522 10.069 0.271 1.1350 -1.5029 0.6861 +28043TIP3 OH238751 6.452 4.930 21.881 0.1179 0.5394 0.7205 +28043TIP3 H138752 6.514 4.923 21.809 -0.0620 -0.1790 0.6348 +28043TIP3 H238753 6.476 5.012 21.925 -0.5469 1.6253 -0.8578 +28044TIP3 OH238754 0.611 0.394 18.498 0.1408 0.4185 -0.5731 +28044TIP3 H138755 0.658 0.360 18.422 -0.0605 -0.5380 -0.2803 +28044TIP3 H238756 0.520 0.373 18.482 0.2662 -1.1777 0.6241 +28045TIP3 OH238757 8.005 4.296 18.901 -0.9202 0.2174 -0.0010 +28045TIP3 H138758 8.091 4.256 18.893 -0.1004 1.7358 0.6125 +28045TIP3 H238759 7.946 4.237 18.855 0.2306 -1.5015 0.6136 +28046TIP3 OH238760 0.970 8.216 1.583 -0.0751 -0.6534 0.3444 +28046TIP3 H138761 0.958 8.199 1.676 0.1472 -1.0346 0.3071 +28046TIP3 H238762 0.946 8.134 1.540 -0.4295 -0.3967 0.0465 +28047TIP3 OH238763 3.323 7.037 3.480 0.2259 0.0315 -0.1026 +28047TIP3 H138764 3.390 7.034 3.412 -0.6012 0.9015 -0.9941 +28047TIP3 H238765 3.300 6.945 3.495 0.8462 -0.2068 -0.5522 +28048TIP3 OH238766 5.975 4.785 19.994 -0.8058 0.3389 0.0276 +28048TIP3 H138767 6.007 4.702 20.028 -0.1061 0.3000 -0.6917 +28048TIP3 H238768 5.931 4.826 20.068 0.7322 0.2945 1.0202 +28049TIP3 OH238769 7.249 5.822 2.103 -0.0483 0.4348 -0.0735 +28049TIP3 H138770 7.254 5.729 2.124 1.3485 0.7348 1.0771 +28049TIP3 H238771 7.213 5.825 2.014 2.0076 -1.3487 -1.0642 +28050TIP3 OH238772 8.604 1.885 21.146 -0.4185 0.2875 0.5283 +28050TIP3 H138773 8.584 1.966 21.100 -0.9731 -0.2545 -0.2030 +28050TIP3 H238774 8.675 1.846 21.095 -0.0880 0.3542 0.9311 +28051TIP3 OH238775 4.740 4.989 20.495 -0.4480 0.5151 -0.4637 +28051TIP3 H138776 4.821 4.959 20.535 -0.6319 1.9411 1.0743 +28051TIP3 H238777 4.684 4.911 20.492 0.1542 0.0292 0.6035 +28052TIP3 OH238778 6.850 3.044 1.416 -0.2107 0.1031 0.3259 +28052TIP3 H138779 6.843 3.134 1.385 -1.9219 -0.1834 -0.2113 +28052TIP3 H238780 6.915 3.048 1.486 -0.7796 1.8845 0.8051 +28053TIP3 OH238781 7.222 3.801 3.445 -0.2442 0.7944 -0.5619 +28053TIP3 H138782 7.300 3.746 3.440 -0.5179 0.3818 -0.3355 +28053TIP3 H238783 7.159 3.748 3.494 0.5978 2.5843 2.7611 +28054TIP3 OH238784 3.645 6.691 0.852 0.0960 0.1255 -0.5206 +28054TIP3 H138785 3.562 6.663 0.889 1.0706 -0.9265 0.9828 +28054TIP3 H238786 3.622 6.760 0.790 -2.0465 -1.3690 -1.5094 +28055TIP3 OH238787 11.034 2.826 18.355 0.1658 0.3685 -0.0607 +28055TIP3 H138788 11.098 2.798 18.420 0.4162 1.1746 0.0546 +28055TIP3 H238789 10.967 2.872 18.406 0.7169 1.6218 -0.4199 +28056TIP3 OH238790 8.878 3.851 4.132 0.3806 -0.1962 0.1424 +28056TIP3 H138791 8.957 3.805 4.102 0.6625 1.6660 -2.2672 +28056TIP3 H238792 8.806 3.799 4.097 0.4846 -1.3595 1.5278 +28057TIP3 OH238793 6.799 11.516 2.212 -0.4110 0.0208 0.0590 +28057TIP3 H138794 6.863 11.525 2.142 -0.3715 -2.0824 -0.2320 +28057TIP3 H238795 6.743 11.444 2.185 -0.5106 -0.7385 2.1049 +28058TIP3 OH238796 6.290 0.834 2.805 0.1730 0.0150 0.1334 +28058TIP3 H138797 6.302 0.924 2.777 -1.5672 0.0767 -0.5074 +28058TIP3 H238798 6.378 0.804 2.829 0.8994 1.5874 -0.4766 +28059TIP3 OH238799 1.287 6.438 0.904 0.0852 -0.2913 0.2320 +28059TIP3 H138800 1.207 6.462 0.950 -0.1465 -0.2727 -0.1738 +28059TIP3 H238801 1.340 6.393 0.969 -0.1400 -0.0605 0.5769 +28060TIP3 OH238802 10.116 2.537 2.667 -0.6025 0.0051 -0.6978 +28060TIP3 H138803 10.063 2.613 2.641 0.4947 0.2540 -2.3573 +28060TIP3 H238804 10.124 2.484 2.587 0.3589 -0.8041 -0.0978 +28061TIP3 OH238805 2.600 1.410 1.900 0.0980 -0.0916 -0.3454 +28061TIP3 H138806 2.560 1.388 1.816 0.1509 -0.6210 -0.2305 +28061TIP3 H238807 2.548 1.483 1.933 1.0228 1.1830 -1.5664 +28062TIP3 OH238808 7.463 1.531 21.185 0.0296 0.0140 0.1624 +28062TIP3 H138809 7.460 1.456 21.244 -1.5607 1.0770 1.5181 +28062TIP3 H238810 7.523 1.504 21.116 0.5364 -1.9860 1.2930 +28063TIP3 OH238811 8.534 3.113 21.198 -0.4067 -0.4476 -0.4573 +28063TIP3 H138812 8.555 3.106 21.105 -1.4979 -0.5670 -0.7170 +28063TIP3 H238813 8.483 3.194 21.205 0.3154 -0.0342 0.1762 +28064TIP3 OH238814 9.811 1.758 1.847 0.0637 -0.1656 -0.1024 +28064TIP3 H138815 9.832 1.813 1.772 0.4618 -0.8128 -0.4710 +28064TIP3 H238816 9.716 1.746 1.842 -0.0803 0.7786 0.1914 +28065TIP3 OH238817 10.426 1.190 1.708 -0.2361 -0.2640 -0.2905 +28065TIP3 H138818 10.453 1.128 1.776 -0.4778 -0.4303 -0.3479 +28065TIP3 H238819 10.470 1.272 1.732 0.1672 -0.4803 -0.2706 +28066TIP3 OH238820 10.008 8.391 2.049 -0.2739 -0.3951 0.0756 +28066TIP3 H138821 9.974 8.322 1.993 2.1101 -2.1453 0.6250 +28066TIP3 H238822 10.014 8.351 2.136 1.0442 0.5140 0.4426 +28067TIP3 OH238823 11.238 7.865 1.896 -1.1259 0.4265 0.6363 +28067TIP3 H138824 11.230 7.837 1.804 -0.3610 0.3021 0.6020 +28067TIP3 H238825 11.248 7.783 1.945 -2.6902 0.3973 0.9891 +28068TIP3 OH238826 4.665 8.979 1.815 -0.5880 0.7021 0.5135 +28068TIP3 H138827 4.703 8.894 1.793 -0.7953 0.2511 1.8058 +28068TIP3 H238828 4.585 8.984 1.764 -1.5652 -0.7349 1.8179 +28069TIP3 OH238829 7.265 5.193 22.249 0.8367 0.5335 -0.6330 +28069TIP3 H138830 7.285 5.258 22.182 -0.5337 1.5919 -0.0493 +28069TIP3 H238831 7.330 5.209 22.318 0.9273 0.8376 -0.7895 +28070TIP3 OH238832 6.050 3.324 21.390 -0.7044 0.2669 0.3444 +28070TIP3 H138833 6.040 3.299 21.298 0.4978 1.3139 -0.1132 +28070TIP3 H238834 5.966 3.363 21.414 -1.4640 -1.1509 0.0955 +28071TIP3 OH238835 2.095 3.748 0.220 -0.3444 0.1872 -0.3455 +28071TIP3 H138836 2.055 3.771 0.304 -1.1051 -1.4448 -0.2234 +28071TIP3 H238837 2.163 3.684 0.242 1.4809 1.9126 -0.7046 +28072TIP3 OH238838 11.460 1.945 1.081 0.0234 0.0446 -0.0551 +28072TIP3 H138839 11.393 1.894 1.126 -0.8952 -0.5179 -1.9668 +28072TIP3 H238840 11.519 1.879 1.044 1.2600 0.5171 0.9829 +28073TIP3 OH238841 9.268 7.365 21.856 0.2341 0.1555 -0.3873 +28073TIP3 H138842 9.353 7.332 21.828 -0.1491 -1.1763 -0.0503 +28073TIP3 H238843 9.207 7.294 21.836 -0.3072 -0.2907 2.3877 +28074TIP3 OH238844 6.981 7.118 21.441 0.4902 0.0602 0.5270 +28074TIP3 H138845 6.914 7.171 21.483 1.4120 0.9142 0.9386 +28074TIP3 H238846 7.022 7.176 21.377 0.7691 -0.4801 0.2032 +28075TIP3 OH238847 5.728 5.361 1.481 0.0187 -0.3136 0.1982 +28075TIP3 H138848 5.636 5.374 1.459 0.4030 1.4814 -0.5145 +28075TIP3 H238849 5.773 5.437 1.444 1.6237 -0.5062 1.6260 +28076TIP3 OH238850 3.135 9.539 21.953 0.1306 -0.1626 -0.0192 +28076TIP3 H138851 3.146 9.445 21.940 -0.9079 -0.0002 -2.6906 +28076TIP3 H238852 3.077 9.547 22.028 1.2196 -1.5876 1.0192 +28077TIP3 OH238853 0.344 5.224 3.175 -0.3422 -0.2348 -0.0987 +28077TIP3 H138854 0.382 5.275 3.104 1.5542 -2.0820 -0.5220 +28077TIP3 H238855 0.416 5.169 3.206 -0.7057 1.2741 4.1037 +28078TIP3 OH238856 3.777 7.098 19.666 0.1577 -0.3634 -0.3262 +28078TIP3 H138857 3.683 7.097 19.650 0.2828 -1.4296 -1.1202 +28078TIP3 H238858 3.796 7.014 19.707 0.9439 -0.7393 -1.4091 +28079TIP3 OH238859 10.968 6.138 2.807 -0.0004 0.1454 -0.1601 +28079TIP3 H138860 10.965 6.230 2.832 0.8785 0.5091 -1.2806 +28079TIP3 H238861 10.943 6.138 2.714 3.4989 -0.2295 -1.2501 +28080TIP3 OH238862 2.454 2.712 19.891 -0.3240 0.3388 0.2543 +28080TIP3 H138863 2.529 2.759 19.857 0.0626 -0.6721 -0.3394 +28080TIP3 H238864 2.449 2.737 19.983 0.5381 0.6673 0.2177 +28081TIP3 OH238865 2.416 1.231 19.810 0.0712 0.1040 0.3540 +28081TIP3 H138866 2.482 1.299 19.813 0.2976 -0.1333 0.9149 +28081TIP3 H238867 2.356 1.252 19.883 -1.1883 1.0250 -0.8982 +28082TIP3 OH238868 3.481 8.976 21.708 0.1260 0.2515 -0.0146 +28082TIP3 H138869 3.473 9.043 21.640 0.3215 0.4973 0.2043 +28082TIP3 H238870 3.575 8.970 21.726 0.3247 -1.3863 -1.3351 +28083TIP3 OH238871 3.870 7.868 2.317 -0.1297 0.1450 -0.6426 +28083TIP3 H138872 3.938 7.935 2.309 0.4122 -0.5183 -1.7580 +28083TIP3 H238873 3.806 7.907 2.377 1.7235 0.3344 1.3202 +28084TIP3 OH238874 8.425 8.526 1.623 -0.3453 -0.0249 0.1220 +28084TIP3 H138875 8.447 8.558 1.711 -1.7095 -1.2486 0.9489 +28084TIP3 H238876 8.358 8.460 1.638 -1.1583 0.2682 -1.9184 +28085TIP3 OH238877 6.204 3.806 22.014 0.0705 -0.0574 0.1930 +28085TIP3 H138878 6.225 3.759 21.933 -0.7362 0.0864 -0.1162 +28085TIP3 H238879 6.261 3.884 22.013 0.3059 -0.2332 -0.0634 +28086TIP3 OH238880 1.027 2.943 2.966 0.1352 0.2983 0.6801 +28086TIP3 H138881 1.120 2.943 2.988 0.2777 1.0515 0.1223 +28086TIP3 H238882 0.984 2.983 3.042 0.3163 0.3651 0.7475 +28087TIP3 OH238883 6.590 5.832 1.044 1.0406 0.0943 0.1632 +28087TIP3 H138884 6.518 5.855 0.985 0.8436 -1.9273 -0.4580 +28087TIP3 H238885 6.659 5.800 0.986 1.7829 0.3474 0.8822 +28088TIP3 OH238886 9.763 4.557 1.630 -0.4469 0.5432 -0.1644 +28088TIP3 H138887 9.753 4.496 1.703 -0.9070 -0.1970 -0.8412 +28088TIP3 H238888 9.854 4.587 1.636 0.0897 -0.9598 -0.3957 +28089TIP3 OH238889 10.686 4.408 3.028 -0.1112 0.6346 -0.0140 +28089TIP3 H138890 10.635 4.475 3.074 0.7445 2.7681 -1.9143 +28089TIP3 H238891 10.634 4.388 2.950 0.1862 -0.0413 -0.0435 +28090TIP3 OH238892 8.374 6.106 1.081 0.4291 0.6079 -0.0882 +28090TIP3 H138893 8.359 6.080 1.172 1.4530 0.1800 -0.0295 +28090TIP3 H238894 8.387 6.201 1.086 0.9278 0.5241 0.2745 +28091TIP3 OH238895 8.280 8.819 20.581 -0.0281 0.1694 -0.2155 +28091TIP3 H138896 8.340 8.770 20.637 -0.6267 0.9153 1.1061 +28091TIP3 H238897 8.274 8.766 20.501 1.0127 -0.7939 0.3169 +28092TIP3 OH238898 1.058 2.984 2.668 -0.7578 0.1943 -0.0173 +28092TIP3 H138899 1.038 2.917 2.733 0.1139 -0.1126 -0.0484 +28092TIP3 H238900 1.129 2.947 2.616 0.9677 1.7887 1.0502 +28093TIP3 OH238901 10.218 5.273 2.653 0.1414 0.0328 0.1552 +28093TIP3 H138902 10.235 5.256 2.560 1.1451 1.8160 -0.0366 +28093TIP3 H238903 10.259 5.199 2.698 -0.0880 -0.6999 -0.7914 +28094TIP3 OH238904 6.599 5.384 21.054 -1.1243 0.6273 0.3596 +28094TIP3 H138905 6.545 5.316 21.095 -0.8247 0.3439 0.2906 +28094TIP3 H238906 6.594 5.458 21.114 0.6545 -0.3319 1.7723 +28095TIP3 OH238907 0.688 8.031 2.113 -0.3369 0.0917 0.0696 +28095TIP3 H138908 0.735 7.950 2.097 -2.4435 -1.6013 1.7457 +28095TIP3 H238909 0.657 8.024 2.203 -0.3085 2.9668 0.4167 +28096TIP3 OH238910 3.572 2.457 19.868 0.0242 -0.0766 -0.6581 +28096TIP3 H138911 3.523 2.539 19.875 1.0632 0.4894 0.4169 +28096TIP3 H238912 3.566 2.434 19.776 -1.3368 0.5398 -0.7528 +28097TIP3 OH238913 1.370 4.988 18.502 -0.2576 0.7710 -0.0547 +28097TIP3 H138914 1.370 5.047 18.427 -2.5366 1.2170 0.2209 +28097TIP3 H238915 1.458 4.995 18.538 0.1222 2.4848 -1.2022 +28098TIP3 OH238916 9.705 2.695 19.502 -0.0783 0.0554 0.2147 +28098TIP3 H138917 9.644 2.646 19.448 -0.3915 0.2596 0.3806 +28098TIP3 H238918 9.684 2.787 19.484 0.9674 0.1528 -0.6336 +28099TIP3 OH238919 1.494 3.508 3.125 -0.0398 -0.7242 -0.7321 +28099TIP3 H138920 1.516 3.459 3.204 1.9916 0.8438 -0.2718 +28099TIP3 H238921 1.564 3.572 3.115 -0.7689 -0.2067 -3.2644 +28100TIP3 OH238922 8.271 5.373 19.867 0.0061 0.0183 -0.0997 +28100TIP3 H138923 8.270 5.456 19.916 -0.0948 -0.4772 0.7504 +28100TIP3 H238924 8.332 5.388 19.796 -0.8027 1.1883 -0.5845 +28101TIP3 OH238925 4.511 1.902 20.119 0.2594 -0.0941 0.1134 +28101TIP3 H138926 4.470 1.981 20.084 0.1444 -0.0306 0.3913 +28101TIP3 H238927 4.517 1.843 20.044 0.4115 0.2041 -0.1152 +28102TIP3 OH238928 8.378 9.078 21.126 -0.8566 -0.2272 0.0847 +28102TIP3 H138929 8.468 9.045 21.124 -0.7658 -0.0103 0.4989 +28102TIP3 H238930 8.328 9.013 21.079 -0.5782 -0.6559 0.3763 +28103TIP3 OH238931 4.655 5.042 4.536 -0.0077 -0.0862 -0.2695 +28103TIP3 H138932 4.691 5.025 4.623 0.2415 0.7546 -0.1999 +28103TIP3 H238933 4.665 4.959 4.489 -0.4097 -0.6250 0.5882 +28104TIP3 OH238934 -0.012 1.903 19.388 0.3405 0.1844 0.7943 +28104TIP3 H138935 0.081 1.893 19.371 0.2164 -0.6556 0.5792 +28104TIP3 H238936 -0.026 1.858 19.471 -0.1750 -1.2473 -0.0379 +28105TIP3 OH238937 5.242 3.545 3.592 0.0091 -0.2907 0.5033 +28105TIP3 H138938 5.273 3.552 3.502 -0.0909 0.8955 0.5432 +28105TIP3 H238939 5.192 3.626 3.606 -1.4633 -1.2554 1.0661 +28106TIP3 OH238940 4.862 5.876 -0.011 0.6562 -0.2550 -0.6999 +28106TIP3 H138941 4.891 5.958 0.029 -0.9805 0.3483 -0.7011 +28106TIP3 H238942 4.877 5.810 0.057 -0.6484 0.5118 0.3593 +28107TIP3 OH238943 8.325 4.742 3.298 0.3212 0.0380 0.4188 +28107TIP3 H138944 8.344 4.822 3.248 -0.1412 0.5191 0.9932 +28107TIP3 H238945 8.411 4.706 3.317 0.5078 -0.7498 -1.6217 +28108TIP3 OH238946 2.122 7.333 0.798 0.6605 0.0967 0.1881 +28108TIP3 H138947 2.118 7.428 0.787 -0.4495 0.0647 0.2593 +28108TIP3 H238948 2.043 7.310 0.846 -0.2206 -1.1128 -1.6808 +28109TIP3 OH238949 4.110 8.525 0.458 -0.4757 -0.1092 -0.4648 +28109TIP3 H138950 4.131 8.619 0.463 -0.0689 -0.2671 1.5496 +28109TIP3 H238951 4.177 8.489 0.400 -0.5876 0.8154 -1.2063 +28110TIP3 OH238952 4.933 4.316 19.430 -0.3372 0.2250 0.1133 +28110TIP3 H138953 4.995 4.329 19.502 0.9875 0.4162 -1.0081 +28110TIP3 H238954 4.983 4.338 19.352 -2.2589 1.8290 -0.7630 +28111TIP3 OH238955 4.008 10.276 19.894 0.2143 -0.1180 -0.2247 +28111TIP3 H138956 3.965 10.286 19.809 -2.2232 -0.6196 0.8782 +28111TIP3 H238957 4.083 10.335 19.889 -0.6022 0.8639 -2.2488 +28112TIP3 OH238958 4.296 6.655 3.052 0.2733 0.1267 -0.8860 +28112TIP3 H138959 4.223 6.597 3.028 -0.2265 -0.4408 1.7146 +28112TIP3 H238960 4.270 6.693 3.136 2.4900 0.7597 -0.4233 +28113TIP3 OH238961 7.996 7.133 0.638 0.5702 0.0733 -0.0894 +28113TIP3 H138962 7.950 7.079 0.574 1.2128 -0.8021 0.1668 +28113TIP3 H238963 8.010 7.216 0.593 -0.7024 0.1524 -0.3825 +28114TIP3 OH238964 5.680 4.554 2.875 0.0395 0.3327 -0.4062 +28114TIP3 H138965 5.736 4.552 2.797 -0.2686 0.9562 -0.6527 +28114TIP3 H238966 5.611 4.491 2.856 -1.9491 2.8369 -2.1487 +28115TIP3 OH238967 5.382 6.884 4.392 -0.3793 -0.4544 0.5085 +28115TIP3 H138968 5.315 6.936 4.436 -0.8045 -0.6562 0.1021 +28115TIP3 H238969 5.438 6.852 4.462 -1.5477 -1.4932 0.9986 +28116TIP3 OH238970 9.692 2.011 3.013 -0.4390 -0.3857 -0.6405 +28116TIP3 H138971 9.778 1.971 3.004 -0.6409 -0.7270 -1.0823 +28116TIP3 H238972 9.631 1.949 2.973 -0.7309 0.4421 -1.5388 +28117TIP3 OH238973 6.285 2.764 0.937 0.0329 -0.3237 0.2737 +28117TIP3 H138974 6.283 2.835 0.874 -1.8624 0.4395 1.1176 +28117TIP3 H238975 6.250 2.802 1.018 -1.1291 -2.2112 0.7290 +28118TIP3 OH238976 8.952 7.382 21.431 0.4153 0.0738 0.2314 +28118TIP3 H138977 8.899 7.418 21.361 0.1100 1.1432 0.9898 +28118TIP3 H238978 9.038 7.422 21.421 0.9717 -1.2794 -0.6932 +28119TIP3 OH238979 1.939 6.708 2.835 -0.3578 0.8574 0.0389 +28119TIP3 H138980 1.883 6.785 2.839 -2.2725 -0.4799 -0.0772 +28119TIP3 H238981 1.975 6.708 2.746 -1.0346 1.1515 -0.2347 +28120TIP3 OH238982 4.963 4.847 1.237 -0.3361 0.4748 -0.3127 +28120TIP3 H138983 4.899 4.907 1.275 -0.4621 0.5251 -0.5966 +28120TIP3 H238984 4.920 4.815 1.157 0.4728 1.4772 -1.1955 +28121TIP3 OH238985 4.364 4.585 4.779 -0.3323 -0.1357 0.0488 +28121TIP3 H138986 4.405 4.515 4.728 -1.0145 1.6878 -3.3896 +28121TIP3 H238987 4.418 4.662 4.759 -1.5989 0.9814 0.8420 +28122TIP3 OH238988 7.371 5.962 1.161 0.1669 0.6633 -0.1118 +28122TIP3 H138989 7.316 5.937 1.235 0.0299 4.4260 1.2836 +28122TIP3 H238990 7.457 5.980 1.200 1.1689 -0.7458 -1.5411 +28123TIP3 OH238991 1.002 5.521 1.932 0.2853 -0.1952 -0.1791 +28123TIP3 H138992 0.930 5.553 1.877 1.0233 -1.7559 -2.1513 +28123TIP3 H238993 1.065 5.593 1.933 -0.7538 0.7491 0.6351 +28124TIP3 OH238994 11.084 9.638 2.124 -0.0157 -0.0475 0.1465 +28124TIP3 H138995 11.170 9.649 2.165 -0.5246 -0.0963 1.2766 +28124TIP3 H238996 11.102 9.604 2.037 1.1015 -0.1975 0.4308 +28125TIP3 OH238997 7.678 0.923 0.778 -0.5773 -0.6433 -0.1723 +28125TIP3 H138998 7.653 1.012 0.752 0.0067 -0.1866 0.7863 +28125TIP3 H238999 7.770 0.930 0.802 -1.0547 -1.0255 1.9630 +28126TIP3 OH239000 11.275 4.530 19.662 0.4469 0.3325 0.6579 +28126TIP3 H139001 11.253 4.622 19.649 -0.2614 0.1065 0.1909 +28126TIP3 H239002 11.245 4.486 19.582 2.1592 -0.0857 0.1901 +28127TIP3 OH239003 3.643 9.673 20.082 -0.1355 -0.0250 0.2296 +28127TIP3 H139004 3.662 9.641 19.994 -2.2589 -0.1790 -0.2331 +28127TIP3 H239005 3.726 9.669 20.128 1.1156 0.3670 -1.8596 +28128TIP3 OH239006 11.519 10.109 21.899 -0.1547 0.1441 -0.0189 +28128TIP3 H139007 11.574 10.182 21.872 2.6374 -1.2553 1.5025 +28128TIP3 H239008 11.433 10.148 21.916 -0.3578 2.1459 -4.2790 +28129TIP3 OH239009 2.552 5.785 20.760 0.1340 -0.1387 -0.3279 +28129TIP3 H139010 2.572 5.870 20.721 -1.3783 -0.0007 -0.8899 +28129TIP3 H239011 2.471 5.799 20.808 1.0847 -0.7340 1.5407 +28130TIP3 OH239012 7.969 6.318 2.751 0.1736 -0.6982 -0.2818 +28130TIP3 H139013 7.913 6.394 2.734 -1.7047 -2.4844 -2.7842 +28130TIP3 H239014 7.971 6.311 2.847 -2.4831 0.4828 -0.0431 +28131TIP3 OH239015 8.672 3.555 2.339 -0.0317 -0.1900 0.0384 +28131TIP3 H139016 8.696 3.499 2.265 0.0055 1.0149 -0.9057 +28131TIP3 H239017 8.650 3.495 2.409 -0.4375 -1.3855 -1.0743 +28132TIP3 OH239018 6.818 2.032 2.660 0.1515 0.0966 -0.3738 +28132TIP3 H139019 6.748 2.095 2.643 0.4953 0.5427 -0.1478 +28132TIP3 H239020 6.885 2.052 2.595 0.8056 0.8064 0.4830 +28133TIP3 OH239021 8.775 2.159 20.710 0.4924 -0.4656 -0.4217 +28133TIP3 H139022 8.739 2.227 20.767 0.2204 -1.0446 0.1127 +28133TIP3 H239023 8.816 2.207 20.638 1.6213 0.3088 0.6950 +28134TIP3 OH239024 5.013 5.675 1.403 0.2274 0.4705 -0.2047 +28134TIP3 H139025 4.943 5.609 1.396 -0.7511 1.1913 1.7756 +28134TIP3 H239026 4.983 5.733 1.473 2.0103 1.8599 -0.5351 +28135TIP3 OH239027 4.515 9.206 19.880 -0.1855 0.4488 -0.4515 +28135TIP3 H139028 4.460 9.243 19.949 -0.1281 -2.5735 1.3946 +28135TIP3 H239029 4.588 9.166 19.927 0.0880 -1.3600 -2.2885 +28136TIP3 OH239030 2.908 8.466 0.820 -0.0157 0.4082 -0.1298 +28136TIP3 H139031 2.895 8.550 0.776 1.6690 1.2443 0.8676 +28136TIP3 H239032 2.839 8.410 0.785 -0.9779 2.0958 -1.0765 +28137TIP3 OH239033 10.587 4.133 2.805 0.3903 -0.0688 0.2884 +28137TIP3 H139034 10.557 4.094 2.722 2.7216 1.1016 -1.2132 +28137TIP3 H239035 10.561 4.225 2.798 1.3221 0.2134 0.4779 +28138TIP3 OH239036 8.901 5.330 2.944 0.1805 0.1583 -0.0895 +28138TIP3 H139037 8.889 5.279 2.863 0.0050 2.1178 -1.3794 +28138TIP3 H239038 8.856 5.413 2.926 -2.0265 -0.2177 2.9854 +28139TIP3 OH239039 8.874 7.033 0.899 -0.4122 -0.8004 0.2068 +28139TIP3 H139040 8.906 6.995 0.818 1.5719 1.9425 -0.4465 +28139TIP3 H239041 8.947 7.086 0.932 -2.2658 0.8784 1.9689 +28140TIP3 OH239042 4.147 10.311 0.054 -0.1553 0.4394 0.0574 +28140TIP3 H139043 4.119 10.317 0.146 -1.4128 1.3775 -0.3423 +28140TIP3 H239044 4.179 10.399 0.034 1.0427 -0.0352 -0.1314 +28141TIP3 OH239045 8.338 4.070 3.814 0.2017 0.1942 -0.1228 +28141TIP3 H139046 8.270 4.106 3.871 0.3524 0.8328 -0.3401 +28141TIP3 H239047 8.412 4.129 3.825 1.0822 -1.0229 0.8630 +28142TIP3 OH239048 10.583 9.142 2.710 -0.0098 0.1132 -0.6554 +28142TIP3 H139049 10.519 9.073 2.693 0.6061 -0.7940 0.4945 +28142TIP3 H239050 10.667 9.101 2.689 0.3887 0.3831 0.3468 +28143TIP3 OH239051 0.034 8.864 22.305 0.0492 -0.0059 -0.1535 +28143TIP3 H139052 0.075 8.841 22.222 -0.1851 0.7760 -0.4969 +28143TIP3 H239053 0.102 8.909 22.354 -0.7991 2.8914 -1.4217 +28144TIP3 OH239054 5.300 8.240 1.851 -0.5086 0.2288 -0.4813 +28144TIP3 H139055 5.263 8.235 1.939 0.7572 0.4406 0.0836 +28144TIP3 H239056 5.319 8.149 1.827 0.2828 0.2588 -0.0138 +28145TIP3 OH239057 4.135 7.855 0.225 -0.2914 -0.3123 -0.4774 +28145TIP3 H139058 4.102 7.939 0.192 -1.2233 -0.3177 0.3635 +28145TIP3 H239059 4.229 7.858 0.210 -0.2377 1.1221 0.0002 +28146TIP3 OH239060 10.775 3.593 1.160 -0.0902 -0.6185 0.3281 +28146TIP3 H139061 10.799 3.665 1.219 1.7361 1.6792 -2.9105 +28146TIP3 H239062 10.685 3.571 1.184 -0.3483 2.0387 2.1534 +28147TIP3 OH239063 5.212 5.473 0.107 0.2674 0.3903 -0.0382 +28147TIP3 H139064 5.243 5.465 0.016 -0.5024 -2.4071 -0.1640 +28147TIP3 H239065 5.135 5.416 0.110 0.7925 -0.2887 2.5788 +28148TIP3 OH239066 5.974 5.781 4.236 0.3836 0.1999 -0.3773 +28148TIP3 H139067 6.045 5.804 4.176 0.8602 0.4162 0.2560 +28148TIP3 H239068 5.915 5.856 4.232 0.7446 0.5048 -0.0916 +28149TIP3 OH239069 6.853 3.278 1.246 -0.1212 -0.5025 -0.0828 +28149TIP3 H139070 6.829 3.363 1.209 2.2112 0.3133 0.0942 +28149TIP3 H239071 6.849 3.217 1.172 2.8849 0.7851 -1.4885 +28150TIP3 OH239072 9.143 9.145 3.596 0.3301 -0.8365 0.7228 +28150TIP3 H139073 9.191 9.181 3.671 -0.1228 0.9899 0.1875 +28150TIP3 H239074 9.053 9.136 3.627 0.0250 0.4479 0.2721 +28151TIP3 OH239075 7.910 4.315 2.370 -0.3410 -0.0162 -0.2980 +28151TIP3 H139076 7.886 4.260 2.296 -1.8741 0.2474 -0.0220 +28151TIP3 H239077 7.882 4.403 2.344 0.1431 0.2725 0.1370 +28152TIP3 OH239078 0.774 7.494 20.323 0.1322 0.2898 0.4050 +28152TIP3 H139079 0.763 7.578 20.278 1.3852 0.5515 0.5610 +28152TIP3 H239080 0.730 7.431 20.266 0.5247 0.8258 -0.5142 +28153TIP3 OH239081 7.283 4.404 4.711 -0.1829 0.3664 0.1881 +28153TIP3 H139082 7.367 4.427 4.672 0.2627 0.0816 0.9615 +28153TIP3 H239083 7.253 4.484 4.753 -2.0165 1.5410 -2.9870 +28154TIP3 OH239084 10.472 0.627 0.827 -0.5898 -0.1893 -0.0051 +28154TIP3 H139085 10.378 0.635 0.813 -0.6618 1.1797 1.0185 +28154TIP3 H239086 10.504 0.717 0.824 0.6120 -0.5877 0.2231 +28155TIP3 OH239087 4.353 10.358 19.905 0.8084 -0.2444 -0.0035 +28155TIP3 H139088 4.430 10.332 19.854 0.1291 -0.6415 -0.8519 +28155TIP3 H239089 4.297 10.281 19.903 0.7296 -0.2451 1.3084 +28156TIP3 OH239090 11.470 4.304 1.544 -0.0206 0.2774 -0.2923 +28156TIP3 H139091 11.427 4.384 1.514 -0.5013 -0.3003 -1.1752 +28156TIP3 H239092 11.563 4.329 1.554 0.2247 0.4281 -2.5734 +28157TIP3 OH239093 5.011 4.947 20.562 0.4276 -0.2418 -0.6739 +28157TIP3 H139094 5.041 4.934 20.652 -0.1195 -0.2023 -0.4847 +28157TIP3 H239095 5.089 4.935 20.508 1.0768 1.2017 -0.0918 +28158TIP3 OH239096 11.026 1.547 21.743 0.1416 0.6940 0.1354 +28158TIP3 H139097 10.964 1.491 21.791 1.9517 -0.8083 0.8612 +28158TIP3 H239098 11.025 1.630 21.790 -2.9378 1.5510 -1.2214 +28159TIP3 OH239099 2.067 8.093 0.025 -0.0212 -0.1919 -0.1950 +28159TIP3 H139100 2.038 8.097 -0.065 0.4251 0.0852 -0.3313 +28159TIP3 H239101 2.095 8.182 0.046 -2.8846 0.4866 1.1829 +28160TIP3 OH239102 4.833 1.974 1.565 -0.6415 -0.1251 0.1271 +28160TIP3 H139103 4.874 1.891 1.588 -0.9184 -0.2843 0.0631 +28160TIP3 H239104 4.778 1.995 1.640 0.2778 0.5724 0.6223 +28161TIP3 OH239105 6.607 2.547 19.489 0.8051 -0.1655 0.6973 +28161TIP3 H139106 6.521 2.505 19.500 0.1051 1.2089 0.6471 +28161TIP3 H239107 6.612 2.609 19.561 1.2127 0.6818 -0.0496 +28162TIP3 OH239108 10.838 1.570 20.313 -0.1662 0.3170 0.2343 +28162TIP3 H139109 10.776 1.509 20.352 0.7134 -0.0939 1.0433 +28162TIP3 H239110 10.791 1.653 20.310 -1.1366 -0.2350 -0.2410 +28163TIP3 OH239111 5.743 0.240 20.844 0.4565 -0.0039 -0.8186 +28163TIP3 H139112 5.748 0.336 20.842 -0.6702 0.0655 -0.7651 +28163TIP3 H239113 5.686 0.218 20.770 -0.0158 -0.5825 -0.2844 +28164TIP3 OH239114 11.434 1.724 0.363 0.0211 -0.0347 -0.3929 +28164TIP3 H139115 11.399 1.798 0.412 -2.3077 0.3928 -2.5076 +28164TIP3 H239116 11.524 1.750 0.342 -0.1178 1.3341 0.5562 +28165TIP3 OH239117 10.728 7.071 1.466 0.0106 0.0368 1.2676 +28165TIP3 H139118 10.702 7.160 1.489 1.0262 0.0213 2.6051 +28165TIP3 H239119 10.661 7.041 1.405 -1.0865 1.2476 1.8324 +28166TIP3 OH239120 10.223 1.882 20.185 0.0406 0.4247 0.4455 +28166TIP3 H139121 10.135 1.858 20.216 -0.0266 0.2835 0.1537 +28166TIP3 H239122 10.207 1.946 20.116 0.2217 1.2761 1.1756 +28167TIP3 OH239123 0.884 6.760 20.170 0.0575 0.2728 0.2716 +28167TIP3 H139124 0.866 6.729 20.081 0.0479 1.7841 -0.2889 +28167TIP3 H239125 0.859 6.687 20.227 -3.0669 0.4052 -0.7402 +28168TIP3 OH239126 6.703 5.575 22.099 0.7329 -0.0090 0.0481 +28168TIP3 H139127 6.798 5.566 22.093 1.0126 1.5389 1.4217 +28168TIP3 H239128 6.675 5.497 22.147 1.2945 -0.5123 -0.4287 +28169TIP3 OH239129 6.498 11.146 21.748 0.5087 -0.1282 -0.3360 +28169TIP3 H139130 6.410 11.180 21.765 -0.2155 -1.5066 -1.1803 +28169TIP3 H239131 6.533 11.204 21.680 1.0656 1.6378 1.3748 +28170TIP3 OH239132 7.091 4.318 1.147 -0.5758 0.4630 0.6449 +28170TIP3 H139133 7.006 4.353 1.176 -0.5883 1.5791 -0.6395 +28170TIP3 H239134 7.068 4.250 1.083 -0.5141 0.5616 0.5172 +28171TIP3 OH239135 5.595 5.089 0.013 0.1640 0.5349 -0.0160 +28171TIP3 H139136 5.663 5.156 0.009 1.7286 -0.9709 0.4308 +28171TIP3 H239137 5.590 5.066 0.105 0.9864 -1.2355 -0.3679 +28172TIP3 OH239138 7.450 5.564 20.423 0.0696 0.0574 0.0279 +28172TIP3 H139139 7.426 5.656 20.437 -1.6993 0.2088 -3.0385 +28172TIP3 H239140 7.376 5.515 20.457 -0.5083 0.0180 -1.2066 +28173TIP3 OH239141 10.645 4.131 3.068 0.0241 -0.1620 0.5414 +28173TIP3 H139142 10.618 4.112 2.978 0.3126 -0.2848 0.4815 +28173TIP3 H239143 10.685 4.217 3.063 0.6222 -0.4439 0.4363 +28174TIP3 OH239144 4.749 7.982 2.920 -0.2392 0.2142 0.1846 +28174TIP3 H139145 4.765 8.073 2.947 1.2327 -0.2037 0.8350 +28174TIP3 H239146 4.837 7.943 2.916 -0.9824 -2.3183 3.9705 +28175TIP3 OH239147 0.875 7.309 21.414 -0.1958 -0.7729 -0.3232 +28175TIP3 H139148 0.948 7.249 21.431 -0.7682 -1.1825 0.8502 +28175TIP3 H239149 0.797 7.257 21.432 -0.8295 -0.5930 -2.3874 +28176TIP3 OH239150 6.190 7.061 1.152 1.0262 0.3329 0.2659 +28176TIP3 H139151 6.196 7.121 1.226 1.1968 1.2009 -0.4344 +28176TIP3 H239152 6.111 7.088 1.105 -0.1217 -1.3821 1.1117 +28177TIP3 OH239153 6.528 2.350 1.558 -0.3418 -0.9068 0.2946 +28177TIP3 H139154 6.612 2.381 1.524 -1.1570 -0.3849 -1.3517 +28177TIP3 H239155 6.494 2.293 1.489 -1.8949 -0.1151 0.3782 +28178TIP3 OH239156 10.250 7.902 19.124 -0.0716 -0.1018 0.5614 +28178TIP3 H139157 10.303 7.844 19.178 -1.5796 -1.0456 1.0973 +28178TIP3 H239158 10.164 7.859 19.120 -0.3415 0.5187 -1.6216 +28179TIP3 OH239159 9.126 5.260 20.929 -0.5397 -0.3989 -0.3132 +28179TIP3 H139160 9.179 5.321 20.979 -1.9340 0.3730 0.2840 +28179TIP3 H239161 9.056 5.233 20.990 0.4382 -3.1989 -0.2795 +28180TIP3 OH239162 6.466 0.799 21.709 0.3859 -0.1814 -0.7684 +28180TIP3 H139163 6.385 0.817 21.757 2.4081 2.4951 2.1488 +28180TIP3 H239164 6.480 0.705 21.719 -1.8342 -0.5311 -0.5167 +28181TIP3 OH239165 4.984 8.987 2.772 -0.0018 -0.1162 0.4489 +28181TIP3 H139166 5.053 9.050 2.792 -0.1677 0.8804 -1.8389 +28181TIP3 H239167 4.923 9.035 2.716 -1.0136 -1.8235 0.0121 +28182TIP3 OH239168 10.576 3.010 19.166 0.1865 0.0614 0.0591 +28182TIP3 H139169 10.579 2.949 19.093 0.9493 0.2270 -0.0577 +28182TIP3 H239170 10.663 3.005 19.205 0.0972 0.7065 0.3532 +28183TIP3 OH239171 3.927 3.198 19.746 0.0574 0.2445 -0.5717 +28183TIP3 H139172 3.833 3.183 19.756 -0.0928 1.1074 -0.5817 +28183TIP3 H239173 3.946 3.171 19.656 0.1500 -1.4501 -0.0757 +28184TIP3 OH239174 5.671 4.804 22.513 0.1723 -0.0484 0.6558 +28184TIP3 H139175 5.755 4.839 22.485 -0.2857 0.2767 -0.3799 +28184TIP3 H239176 5.619 4.882 22.534 -1.1572 0.0851 -2.5131 +28185TIP3 OH239177 8.741 2.072 22.259 -0.2017 0.3823 -0.0831 +28185TIP3 H139178 8.703 2.120 22.332 -0.9346 0.5320 -0.5579 +28185TIP3 H239179 8.830 2.107 22.251 -0.6328 1.4490 -0.2395 +28186TIP3 OH239180 3.515 1.584 20.721 0.8375 -0.2095 0.0233 +28186TIP3 H139181 3.485 1.566 20.810 0.7555 -0.7375 -0.1082 +28186TIP3 H239182 3.440 1.565 20.665 1.6693 -2.5798 -0.4053 +28187TIP3 OH239183 0.458 6.565 21.239 -0.8809 0.0999 0.5250 +28187TIP3 H139184 0.453 6.525 21.326 -1.0666 -0.2552 0.3543 +28187TIP3 H239185 0.380 6.620 21.234 -1.9296 -1.3906 -0.1526 +28188TIP3 OH239186 5.501 10.173 19.799 -0.3207 0.1069 0.2457 +28188TIP3 H139187 5.549 10.254 19.780 0.4516 -0.6040 -1.0084 +28188TIP3 H239188 5.555 10.127 19.863 0.1545 -0.2030 -0.3637 +28189TIP3 OH239189 11.366 1.444 0.055 0.0730 0.1750 -0.7885 +28189TIP3 H139190 11.446 1.446 0.108 -0.3188 0.1365 -0.1840 +28189TIP3 H239191 11.345 1.537 0.041 -0.4077 0.1990 0.0355 +28190TIP3 OH239192 7.147 2.956 21.008 0.4192 -0.4777 -0.3046 +28190TIP3 H139193 7.118 2.944 21.099 -3.3048 -0.0853 -1.2778 +28190TIP3 H239194 7.218 3.019 21.014 2.1110 -2.4408 2.4926 +28191TIP3 OH239195 9.592 1.676 2.505 0.2922 -0.3289 0.7705 +28191TIP3 H139196 9.498 1.669 2.488 0.2364 0.3478 0.7846 +28191TIP3 H239197 9.628 1.592 2.475 -0.1128 -0.0184 -0.6796 +28192TIP3 OH239198 7.671 1.315 18.829 0.6021 -0.5082 0.0649 +28192TIP3 H139199 7.680 1.315 18.924 0.5679 -0.7132 0.0684 +28192TIP3 H239200 7.761 1.313 18.796 0.6839 1.4350 0.0776 +28193TIP3 OH239201 9.819 8.364 21.344 0.2477 -0.3159 0.0869 +28193TIP3 H139202 9.909 8.358 21.377 0.7640 -0.5930 -1.3001 +28193TIP3 H239203 9.808 8.286 21.289 -0.8559 -0.3032 0.2665 +28194TIP3 OH239204 7.819 2.667 1.565 0.7164 0.2812 0.3748 +28194TIP3 H139205 7.876 2.593 1.549 0.8074 0.3513 0.3749 +28194TIP3 H239206 7.731 2.634 1.547 0.9016 0.6926 -1.5194 +28195TIP3 OH239207 6.851 9.729 21.826 -0.4883 -0.0794 0.7473 +28195TIP3 H139208 6.827 9.807 21.876 1.4217 0.8567 0.3102 +28195TIP3 H239209 6.787 9.724 21.755 1.1071 3.0110 -1.1205 +28196TIP3 OH239210 6.729 5.873 1.941 0.5083 -0.2374 -0.0697 +28196TIP3 H139211 6.735 5.964 1.970 0.0715 -0.3723 0.4593 +28196TIP3 H239212 6.691 5.826 2.015 2.3937 -1.1939 0.3624 +28197TIP3 OH239213 1.899 11.027 21.287 -0.4794 -0.6628 -0.2673 +28197TIP3 H139214 1.854 11.050 21.206 -0.0552 0.3673 -0.2299 +28197TIP3 H239215 1.991 11.017 21.261 -0.4341 -0.9281 -0.0147 +28198TIP3 OH239216 4.244 10.247 1.774 -0.0946 -0.1562 -0.1030 +28198TIP3 H139217 4.226 10.157 1.802 -3.0853 -0.1645 -1.6975 +28198TIP3 H239218 4.329 10.242 1.730 0.6371 -1.8033 1.4065 +28199TIP3 OH239219 4.815 9.090 1.141 0.2318 0.1836 0.2424 +28199TIP3 H139220 4.728 9.108 1.106 0.8567 1.6798 -0.6677 +28199TIP3 H239221 4.801 9.024 1.209 -1.3400 -1.1078 -1.2573 +28200TIP3 OH239222 10.353 7.787 20.263 0.1276 0.0043 -0.3565 +28200TIP3 H139223 10.347 7.695 20.240 1.0113 -0.1169 -0.1370 +28200TIP3 H239224 10.412 7.824 20.196 1.4356 -0.0259 0.7350 +28201TIP3 OH239225 3.115 4.599 2.407 -0.2561 0.5953 0.2961 +28201TIP3 H139226 3.150 4.517 2.442 -1.6604 -0.9856 -1.8126 +28201TIP3 H239227 3.164 4.667 2.454 3.0205 -1.4081 0.0933 +28202TIP3 OH239228 8.085 8.177 1.872 0.4168 0.1291 -0.0338 +28202TIP3 H139229 7.991 8.185 1.885 0.0813 -1.5577 -1.1262 +28202TIP3 H239230 8.097 8.091 1.831 2.5065 -0.0701 0.8201 +28203TIP3 OH239231 2.409 2.551 3.513 0.4870 0.6441 0.4209 +28203TIP3 H139232 2.364 2.508 3.586 -0.1037 -0.7004 -0.6995 +28203TIP3 H239233 2.404 2.644 3.535 -2.5475 0.5650 0.5742 +28204TIP3 OH239234 11.267 6.049 2.819 0.2024 -0.3116 -0.0453 +28204TIP3 H139235 11.292 5.965 2.857 -1.9674 -0.9425 0.1148 +28204TIP3 H239236 11.176 6.062 2.847 -0.2514 1.0033 -1.9072 +28205TIP3 OH239237 5.723 9.365 3.480 0.4835 0.2171 0.3430 +28205TIP3 H139238 5.636 9.327 3.465 0.6675 0.1732 -0.6981 +28205TIP3 H239239 5.745 9.339 3.569 -1.0792 1.2279 1.0773 +28206TIP3 OH239240 2.157 11.261 2.445 0.2946 -0.6573 0.8718 +28206TIP3 H139241 2.186 11.342 2.404 -0.0979 0.0060 1.8512 +28206TIP3 H239242 2.161 11.195 2.375 2.0890 -0.1462 0.4618 +28207TIP3 OH239243 2.032 6.657 3.240 0.4745 0.0570 -0.1037 +28207TIP3 H139244 2.118 6.663 3.199 1.0070 -0.4684 0.8896 +28207TIP3 H239245 1.974 6.705 3.181 1.1309 -0.9439 -1.6208 +28208TIP3 OH239246 1.659 10.805 2.040 -0.1479 0.2627 -1.1705 +28208TIP3 H139247 1.742 10.840 2.074 -0.2886 0.7151 -1.2877 +28208TIP3 H239248 1.594 10.872 2.061 -0.5749 -0.2981 -0.6631 +28209TIP3 OH239249 7.979 2.216 0.797 -0.1217 0.0021 0.0224 +28209TIP3 H139250 7.935 2.237 0.880 1.5503 0.9526 0.7101 +28209TIP3 H239251 7.946 2.129 0.775 1.7375 -1.7787 3.4094 +28210TIP3 OH239252 11.015 8.124 22.280 0.4696 0.0044 0.0613 +28210TIP3 H139253 10.947 8.181 22.318 0.1046 -0.7644 0.5885 +28210TIP3 H239254 11.068 8.183 22.226 -1.3045 0.4276 -1.3166 +28211TIP3 OH239255 7.491 1.307 19.874 0.6437 -0.3736 -0.1045 +28211TIP3 H139256 7.414 1.250 19.867 1.3451 -1.3838 0.1043 +28211TIP3 H239257 7.476 1.360 19.952 -0.1903 -0.0118 -0.5038 +28212TIP3 OH239258 6.681 3.959 1.557 0.5022 0.2102 -0.0974 +28212TIP3 H139259 6.603 3.914 1.525 -0.1198 1.3631 -0.2597 +28212TIP3 H239260 6.718 4.001 1.479 0.5028 0.8059 0.2229 +28213TIP3 OH239261 10.045 8.164 2.266 0.2384 -0.3844 -0.1307 +28213TIP3 H139262 10.034 8.109 2.343 -0.1907 -0.0010 0.0865 +28213TIP3 H239263 10.139 8.182 2.263 0.2646 -0.4438 0.2735 +28214TIP3 OH239264 9.072 8.306 22.313 -0.2921 -0.2969 0.7172 +28214TIP3 H139265 9.070 8.275 22.403 -3.6195 0.3993 1.0186 +28214TIP3 H239266 9.044 8.230 22.261 1.0528 -0.5275 0.2945 +28215TIP3 OH239267 2.775 3.897 1.504 -0.5750 0.1163 0.7669 +28215TIP3 H139268 2.794 3.975 1.555 -2.4502 1.4183 -0.4230 +28215TIP3 H239269 2.810 3.825 1.557 0.1505 1.6356 2.4514 +28216TIP3 OH239270 2.952 0.116 2.970 -0.0846 0.2865 0.4725 +28216TIP3 H139271 2.890 0.043 2.964 0.3228 -0.2261 1.9991 +28216TIP3 H239272 3.003 0.098 3.050 0.7647 1.6719 0.2800 +28217TIP3 OH239273 2.003 9.022 3.267 0.2457 0.5107 -0.4252 +28217TIP3 H139274 2.000 9.066 3.182 2.8682 2.9526 0.5666 +28217TIP3 H239275 2.006 8.929 3.246 -0.5423 0.9745 -2.9059 +28218TIP3 OH239276 7.517 6.725 20.323 0.3591 -0.0720 -0.2955 +28218TIP3 H139277 7.428 6.759 20.329 0.2006 -0.3511 -0.9917 +28218TIP3 H239278 7.509 6.646 20.269 0.7414 -1.1387 1.1424 +28219TIP3 OH239279 10.528 2.898 2.310 0.2354 0.0045 0.0613 +28219TIP3 H139280 10.478 2.980 2.303 0.2929 0.1078 0.7487 +28219TIP3 H239281 10.601 2.909 2.250 1.5897 1.4677 1.8564 +28220TIP3 OH239282 4.507 2.777 1.704 -0.1883 -0.0307 0.3114 +28220TIP3 H139283 4.527 2.863 1.740 -0.0855 -0.4793 1.3346 +28220TIP3 H239284 4.526 2.786 1.610 0.3453 0.9004 0.4960 +28221TIP3 OH239285 3.694 3.357 1.158 0.1678 0.7817 0.3848 +28221TIP3 H139286 3.704 3.436 1.211 1.5347 0.7216 0.2445 +28221TIP3 H239287 3.780 3.315 1.160 -0.3377 -0.3369 -0.1349 +28222TIP3 OH239288 5.481 9.737 2.556 0.5079 -0.0543 0.4586 +28222TIP3 H139289 5.473 9.788 2.636 0.1662 -0.7958 0.9053 +28222TIP3 H239290 5.545 9.669 2.576 -0.5511 -1.0616 0.5565 +28223TIP3 OH239291 9.291 6.496 0.104 0.0727 -0.2146 -0.1281 +28223TIP3 H139292 9.211 6.468 0.060 -0.8894 -1.1567 2.0870 +28223TIP3 H239293 9.281 6.590 0.115 -1.5396 -0.5186 1.5113 +28224TIP3 OH239294 1.070 1.387 2.371 -0.5825 -0.2220 -0.1509 +28224TIP3 H139295 1.030 1.403 2.456 -1.2446 2.8080 -0.8912 +28224TIP3 H239296 1.162 1.408 2.384 -0.2246 -1.9561 0.2966 +28225TIP3 OH239297 7.685 4.640 21.076 -0.7099 0.2498 0.2654 +28225TIP3 H139298 7.642 4.714 21.035 -1.8031 1.0520 2.6680 +28225TIP3 H239299 7.773 4.671 21.096 -0.4291 0.1139 -0.7325 +28226TIP3 OH239300 3.533 10.550 1.013 0.3707 1.1706 -0.1107 +28226TIP3 H139301 3.470 10.490 1.053 -0.2963 0.7176 -1.7517 +28226TIP3 H239302 3.618 10.510 1.031 0.0099 0.3330 -0.2067 +28227TIP3 OH239303 3.304 9.412 20.630 -0.0728 -0.4362 0.2408 +28227TIP3 H139304 3.393 9.447 20.637 -0.4554 1.0517 -1.5231 +28227TIP3 H239305 3.258 9.449 20.706 0.5910 -0.5865 0.7317 +28228TIP3 OH239306 9.600 8.811 1.996 -0.0565 0.4247 0.7244 +28228TIP3 H139307 9.567 8.864 1.924 -1.1143 0.7768 1.4410 +28228TIP3 H239308 9.637 8.875 2.058 -0.0764 0.2154 0.9565 +28229TIP3 OH239309 11.157 5.376 2.423 0.1094 0.0206 0.0163 +28229TIP3 H139310 11.171 5.460 2.467 2.4843 -0.3424 0.0518 +28229TIP3 H239311 11.062 5.372 2.410 -0.0856 2.6461 0.1037 +28230TIP3 OH239312 9.298 3.872 3.242 -0.7740 -0.0140 0.0977 +28230TIP3 H139313 9.303 3.935 3.170 -1.0447 -0.2919 -0.1688 +28230TIP3 H239314 9.298 3.926 3.321 -0.6482 0.3033 -0.1165 +28231TIP3 OH239315 10.826 2.542 0.838 0.3190 0.1254 0.3745 +28231TIP3 H139316 10.888 2.491 0.786 1.2488 1.0570 0.5355 +28231TIP3 H239317 10.753 2.483 0.853 -0.6446 0.2368 -3.1476 +28232TIP3 OH239318 6.960 8.385 19.850 -0.0093 -0.5917 0.3229 +28232TIP3 H139319 6.989 8.309 19.901 -1.8214 -0.9271 0.9076 +28232TIP3 H239320 6.866 8.372 19.839 -0.3240 1.4860 0.2776 +28233TIP3 OH239321 10.653 10.132 0.516 -0.0922 0.0905 -0.0669 +28233TIP3 H139322 10.739 10.115 0.553 -0.2383 1.6549 1.0782 +28233TIP3 H239323 10.641 10.227 0.523 -3.0035 -0.2717 2.4985 +28234TIP3 OH239324 11.506 2.754 1.731 -0.1428 -0.3577 -0.4915 +28234TIP3 H139325 11.555 2.708 1.799 -0.5560 0.1182 0.1406 +28234TIP3 H239326 11.432 2.696 1.712 -0.2628 -0.2924 -0.2241 +28235TIP3 OH239327 11.274 1.311 21.128 0.5526 0.2994 -0.2439 +28235TIP3 H139328 11.241 1.281 21.213 0.4128 -0.3766 -0.5306 +28235TIP3 H239329 11.310 1.232 21.087 4.7985 1.3587 1.0213 +28236TIP3 OH239330 8.697 4.672 2.009 -1.1275 0.1456 0.6878 +28236TIP3 H139331 8.702 4.702 2.100 0.0960 0.9332 0.3882 +28236TIP3 H239332 8.762 4.725 1.963 -1.5382 -0.4338 -0.6003 +28237TIP3 OH239333 7.815 6.939 20.032 0.1696 0.3304 -0.1972 +28237TIP3 H139334 7.863 7.015 20.000 -0.8208 0.9740 -0.1865 +28237TIP3 H239335 7.735 6.975 20.071 -2.2010 -0.8495 -3.4876 +28238TIP3 OH239336 4.648 11.092 0.481 -0.0910 0.6218 -0.6735 +28238TIP3 H139337 4.557 11.098 0.449 -0.0055 0.1201 -1.0283 +28238TIP3 H239338 4.700 11.080 0.401 0.1956 0.0058 -0.3985 +28239TIP3 OH239339 6.979 5.570 19.943 0.1188 -0.4005 0.4364 +28239TIP3 H139340 7.006 5.635 19.878 1.9498 -0.5948 0.9703 +28239TIP3 H239341 7.012 5.487 19.910 -1.2940 -0.9414 0.2983 +28240TIP3 OH239342 7.352 6.018 0.676 0.0417 -0.5864 0.1088 +28240TIP3 H139343 7.425 6.023 0.614 -0.0233 -0.8785 0.0057 +28240TIP3 H239344 7.376 6.078 0.746 -0.3976 0.6140 -0.7313 +28241TIP3 OH239345 5.421 1.264 3.133 -0.0405 0.3167 -0.3879 +28241TIP3 H139346 5.517 1.261 3.142 -0.1183 1.2508 1.3470 +28241TIP3 H239347 5.391 1.295 3.218 -1.9957 -1.1187 -0.5012 +28242TIP3 OH239348 2.917 10.581 2.668 -0.2471 0.2191 0.4571 +28242TIP3 H139349 2.852 10.614 2.729 -0.0442 1.4438 0.0328 +28242TIP3 H239350 2.866 10.532 2.603 -0.3640 -2.1552 2.1909 +28243TIP3 OH239351 6.137 6.544 1.106 -0.1215 -0.1968 0.5783 +28243TIP3 H139352 6.177 6.629 1.085 0.1715 -0.7272 -1.2033 +28243TIP3 H239353 6.044 6.562 1.114 -0.5764 -0.1337 -3.1370 +28244TIP3 OH239354 4.502 6.669 0.540 0.3772 -0.2224 0.0302 +28244TIP3 H139355 4.425 6.690 0.592 0.3954 -0.8947 0.3465 +28244TIP3 H239356 4.521 6.749 0.491 -1.0317 -0.3252 -0.7223 +28245TIP3 OH239357 7.232 8.301 4.613 -0.0169 0.6199 0.2902 +28245TIP3 H139358 7.278 8.372 4.657 -1.4926 0.1491 2.7872 +28245TIP3 H239359 7.265 8.221 4.655 -1.1285 0.1126 0.2284 +28246TIP3 OH239360 4.501 2.348 3.201 -0.2436 0.2540 0.0463 +28246TIP3 H139361 4.531 2.260 3.222 0.8367 0.8761 1.3118 +28246TIP3 H239362 4.406 2.342 3.203 -0.2042 -0.5669 1.7740 +28247TIP3 OH239363 5.300 0.347 1.276 -0.0402 -0.1415 -0.2393 +28247TIP3 H139364 5.343 0.263 1.262 3.1955 1.5087 -0.9609 +28247TIP3 H239365 5.298 0.389 1.190 -0.7602 0.9329 0.2709 +28248TIP3 OH239366 2.972 10.302 2.395 0.4925 -0.0613 -0.1171 +28248TIP3 H139367 2.926 10.243 2.455 -0.6393 0.2292 -0.6551 +28248TIP3 H239368 2.919 10.381 2.395 2.2730 1.1974 1.0014 +28249TIP3 OH239369 1.312 11.491 0.216 -0.6038 0.0794 -0.3712 +28249TIP3 H139370 1.322 11.429 0.288 0.3534 0.4505 -0.1653 +28249TIP3 H239371 1.224 11.527 0.226 -0.3684 0.3482 0.7885 +28250TIP3 OH239372 7.927 4.268 4.241 0.2629 0.1713 -0.2533 +28250TIP3 H139373 7.993 4.303 4.181 0.3020 1.3492 0.4551 +28250TIP3 H239374 7.943 4.312 4.324 -1.2223 0.2576 0.0204 +28251TIP3 OH239375 2.929 2.051 1.060 -0.6106 -0.3465 -0.2501 +28251TIP3 H139376 2.907 1.959 1.048 2.2010 -1.0139 -1.2555 +28251TIP3 H239377 2.900 2.072 1.149 -1.5905 -2.0892 -0.1204 +28252TIP3 OH239378 3.938 1.430 21.073 -0.4364 0.0736 0.3714 +28252TIP3 H139379 3.891 1.349 21.058 0.3673 -0.4205 0.4691 +28252TIP3 H239380 3.901 1.492 21.009 -0.5466 -0.5689 -0.1937 +28253TIP3 OH239381 5.331 1.198 3.577 -0.5864 0.4227 -0.5056 +28253TIP3 H139382 5.252 1.156 3.541 0.4585 -1.5285 -0.6692 +28253TIP3 H239383 5.341 1.158 3.663 0.0141 0.9470 -0.3293 +28254TIP3 OH239384 9.847 2.291 0.054 -0.0706 -0.0905 -0.1752 +28254TIP3 H139385 9.859 2.231 -0.020 -1.0425 -0.7907 0.2196 +28254TIP3 H239386 9.802 2.367 0.016 0.4622 0.0574 -0.5215 +28255TIP3 OH239387 6.994 6.375 3.700 0.0428 0.6803 -0.1771 +28255TIP3 H139388 6.906 6.358 3.734 -0.0810 -0.1070 -0.8487 +28255TIP3 H239389 6.979 6.419 3.616 0.1775 -1.5094 -1.4330 +28256TIP3 OH239390 1.108 0.935 2.154 0.2136 0.1275 -0.2216 +28256TIP3 H139391 1.115 1.030 2.155 0.3749 0.1202 0.8485 +28256TIP3 H239392 1.072 0.913 2.240 0.4352 -0.7947 -0.3543 +28257TIP3 OH239393 2.011 5.670 20.155 0.1644 0.4538 -0.1036 +28257TIP3 H139394 1.955 5.739 20.192 -1.4477 -1.0239 0.3438 +28257TIP3 H239395 2.081 5.659 20.218 -0.3222 0.7601 0.4986 +28258TIP3 OH239396 8.109 5.141 21.378 -0.4116 0.0401 0.2344 +28258TIP3 H139397 8.156 5.218 21.410 -0.9146 -0.1198 1.4081 +28258TIP3 H239398 8.115 5.147 21.283 -1.0167 1.9207 0.2633 +28259TIP3 OH239399 11.446 10.092 21.287 -0.3694 -0.4301 -0.0225 +28259TIP3 H139400 11.419 10.099 21.195 -1.1121 0.6167 0.2519 +28259TIP3 H239401 11.377 10.038 21.327 -0.1250 -0.7617 -0.0470 +28260TIP3 OH239402 10.262 10.095 3.337 0.1703 0.4785 -0.6124 +28260TIP3 H139403 10.285 10.095 3.430 0.6622 -1.5280 -0.7098 +28260TIP3 H239404 10.175 10.055 3.333 0.1005 0.6571 -1.0192 +28261TIP3 OH239405 9.358 4.953 0.478 -0.7998 -0.1202 -0.2952 +28261TIP3 H139406 9.424 4.889 0.451 -0.6031 0.0344 -0.1770 +28261TIP3 H239407 9.351 4.941 0.573 1.2411 1.9190 0.1896 +28262TIP3 OH239408 8.873 1.900 20.758 0.0757 -0.0273 -0.2749 +28262TIP3 H139409 8.918 1.913 20.841 0.2493 -1.7631 -0.0693 +28262TIP3 H239410 8.840 1.987 20.735 0.3411 0.5486 1.4094 +28263TIP3 OH239411 7.295 4.607 4.492 0.1375 -0.1781 0.2214 +28263TIP3 H139412 7.372 4.604 4.550 0.7270 -1.5970 -0.5770 +28263TIP3 H239413 7.331 4.596 4.404 -0.7739 1.6303 -0.4136 +28264TIP3 OH239414 2.135 6.921 2.027 0.2804 0.0286 0.1141 +28264TIP3 H139415 2.041 6.926 2.012 0.1724 1.0619 0.9759 +28264TIP3 H239416 2.165 7.012 2.020 1.2078 -0.2864 -0.1270 +28265TIP3 OH239417 5.638 2.815 2.456 0.2083 -0.2638 -0.0270 +28265TIP3 H139418 5.631 2.814 2.551 1.5287 -0.8656 0.0828 +28265TIP3 H239419 5.547 2.812 2.425 -0.2040 -1.6064 1.2024 +28266TIP3 OH239420 5.903 10.325 3.495 -0.4434 0.1811 -0.0375 +28266TIP3 H139421 5.882 10.308 3.587 -1.5022 0.2398 -0.2571 +28266TIP3 H239422 5.840 10.392 3.469 0.0010 0.3243 -0.7512 +28267TIP3 OH239423 10.240 7.364 0.926 -0.6552 -0.2702 -0.1480 +28267TIP3 H139424 10.272 7.419 0.998 -2.5736 2.9913 -1.5778 +28267TIP3 H239425 10.319 7.320 0.892 0.2891 -2.4143 4.0683 +28268TIP3 OH239426 0.267 7.375 19.479 0.6400 -0.6898 0.0411 +28268TIP3 H139427 0.244 7.411 19.393 1.5223 -1.6387 -0.6049 +28268TIP3 H239428 0.248 7.282 19.472 0.7555 -0.7770 0.8637 +28269TIP3 OH239429 11.483 10.174 22.391 -0.2412 -0.0066 -0.4516 +28269TIP3 H139430 11.533 10.141 22.316 -0.6013 -0.1380 -0.6377 +28269TIP3 H239431 11.417 10.232 22.352 0.8005 1.4731 -0.0832 +28270TIP3 OH239432 6.382 2.778 2.510 0.8577 -0.1614 0.0358 +28270TIP3 H139433 6.379 2.872 2.490 1.6185 0.1006 1.0789 +28270TIP3 H239434 6.381 2.774 2.606 0.0447 -1.2635 0.0018 +28271TIP3 OH239435 0.360 8.177 1.677 -0.0928 -0.2032 -0.4577 +28271TIP3 H139436 0.317 8.220 1.752 -1.0563 0.8856 -1.5839 +28271TIP3 H239437 0.451 8.204 1.684 0.0929 -1.0815 0.9702 +28272TIP3 OH239438 1.770 1.205 20.871 0.0852 0.5649 -0.1763 +28272TIP3 H139439 1.739 1.260 20.943 -0.4288 -3.0156 2.6977 +28272TIP3 H239440 1.692 1.158 20.841 0.9775 -1.3131 0.2315 +28273TIP3 OH239441 2.136 4.792 0.538 -0.5913 0.0801 -0.1461 +28273TIP3 H139442 2.198 4.719 0.544 0.0549 0.3816 -2.3815 +28273TIP3 H239443 2.184 4.866 0.574 -0.8028 -0.3144 0.9879 +28274TIP3 OH239444 9.201 3.781 2.079 -0.4083 0.2254 0.3359 +28274TIP3 H139445 9.188 3.812 1.989 -0.5403 0.5042 0.4481 +28274TIP3 H239446 9.119 3.803 2.124 0.2374 1.5480 0.9297 +28275TIP3 OH239447 9.613 5.158 1.430 -0.1953 -0.5011 0.1888 +28275TIP3 H139448 9.676 5.088 1.446 -0.9038 -1.5816 -1.4260 +28275TIP3 H239449 9.653 5.212 1.362 -0.3915 -0.3482 0.1924 +28276TIP3 OH239450 11.104 10.383 22.102 -0.0804 -0.2905 0.2429 +28276TIP3 H139451 11.167 10.341 22.043 -0.1746 -1.5239 0.9677 +28276TIP3 H239452 11.019 10.371 22.060 -0.3325 -2.4429 1.2328 +28277TIP3 OH239453 2.877 8.344 19.816 0.7124 0.5438 -0.2028 +28277TIP3 H139454 2.859 8.407 19.886 0.6489 0.9448 -0.5766 +28277TIP3 H239455 2.843 8.261 19.849 1.3788 0.5589 0.5688 +28278TIP3 OH239456 4.221 3.370 20.300 0.0612 -0.3022 0.0640 +28278TIP3 H139457 4.232 3.413 20.215 0.9373 -2.0845 -0.7682 +28278TIP3 H239458 4.256 3.282 20.287 -0.2630 -0.7808 2.1438 +28279TIP3 OH239459 8.883 6.839 2.668 0.0141 0.2664 -0.0560 +28279TIP3 H139460 8.952 6.892 2.708 0.2784 -0.5917 0.6792 +28279TIP3 H239461 8.915 6.819 2.580 0.1978 0.7883 -0.1102 +28280TIP3 OH239462 3.906 7.287 21.816 -0.2418 -0.1661 0.3793 +28280TIP3 H139463 3.847 7.353 21.781 0.9276 0.3426 -0.7262 +28280TIP3 H239464 3.852 7.236 21.876 -1.5249 0.9094 0.1909 +28281TIP3 OH239465 5.756 2.880 21.962 -0.1719 -0.3069 0.6925 +28281TIP3 H139466 5.761 2.975 21.969 0.7153 -0.2482 -0.4160 +28281TIP3 H239467 5.798 2.848 22.042 -2.3900 0.1799 2.1473 +28282TIP3 OH239468 10.333 4.396 1.811 0.8374 -0.2402 0.1203 +28282TIP3 H139469 10.351 4.457 1.740 1.4807 0.5094 0.9014 +28282TIP3 H239470 10.304 4.451 1.883 0.1674 -0.9874 0.4394 +28283TIP3 OH239471 5.163 10.365 2.552 -0.0469 -0.1050 0.0460 +28283TIP3 H139472 5.144 10.336 2.463 0.7907 -0.0863 -0.1416 +28283TIP3 H239473 5.194 10.287 2.597 -1.4392 -0.3591 0.6301 +28284TIP3 OH239474 5.497 7.555 3.485 -0.2938 -0.2947 -0.5100 +28284TIP3 H139475 5.576 7.562 3.432 0.5746 -1.7708 0.5366 +28284TIP3 H239476 5.486 7.643 3.522 -1.8572 1.3163 -4.2463 +28285TIP3 OH239477 8.998 1.753 2.246 0.2952 -0.4729 0.3851 +28285TIP3 H139478 8.942 1.729 2.320 -0.4313 -0.7195 -0.2340 +28285TIP3 H239479 8.939 1.797 2.185 0.7641 -0.8161 -0.3207 +28286TIP3 OH239480 3.532 2.899 0.204 0.5340 -0.2367 0.0312 +28286TIP3 H139481 3.597 2.960 0.169 0.9254 0.0730 1.2426 +28286TIP3 H239482 3.447 2.937 0.181 0.7808 0.4627 0.2564 +28287TIP3 OH239483 11.346 4.946 4.125 0.2184 0.0410 -0.0643 +28287TIP3 H139484 11.293 4.987 4.057 0.8636 0.0772 -0.5619 +28287TIP3 H239485 11.434 4.943 4.087 0.3839 -0.8509 0.3793 +28288TIP3 OH239486 10.317 5.098 0.790 -0.0700 0.0832 0.1405 +28288TIP3 H139487 10.240 5.107 0.733 0.0440 0.9393 0.1181 +28288TIP3 H239488 10.324 5.182 0.835 0.7002 -0.0807 0.3396 +28289TIP3 OH239489 4.853 4.552 0.577 -0.0207 -0.5807 0.0751 +28289TIP3 H139490 4.929 4.512 0.535 0.1126 0.2787 -0.5306 +28289TIP3 H239491 4.789 4.562 0.507 -1.0816 -2.1767 0.7725 +28290TIP3 OH239492 6.314 2.155 1.757 0.1987 0.3174 0.1894 +28290TIP3 H139493 6.313 2.224 1.691 -0.3873 -0.4400 -0.6222 +28290TIP3 H239494 6.345 2.198 1.836 -1.4562 1.8552 0.0683 +28291TIP3 OH239495 5.917 4.334 2.046 -0.2470 -0.2279 -0.6047 +28291TIP3 H139496 5.996 4.292 2.079 0.2562 -0.6630 -2.2674 +28291TIP3 H239497 5.851 4.265 2.048 -0.7927 0.2786 1.3045 +28292TIP3 OH239498 0.099 1.835 0.417 -0.2414 0.1116 0.0896 +28292TIP3 H139499 0.177 1.796 0.376 -1.0231 -1.3028 -0.1157 +28292TIP3 H239500 0.111 1.929 0.407 0.6666 -0.1364 -1.3812 +28293TIP3 OH239501 0.542 5.404 1.174 -0.2699 -0.0133 -0.2592 +28293TIP3 H139502 0.458 5.418 1.217 -0.9956 0.2904 -1.7062 +28293TIP3 H239503 0.592 5.484 1.191 0.0138 -0.4701 1.1725 +28294TIP3 OH239504 7.314 9.655 22.477 0.7377 -0.3094 -0.8257 +28294TIP3 H139505 7.242 9.718 22.479 0.6993 -0.3582 -0.6752 +28294TIP3 H239506 7.332 9.636 22.569 2.3207 1.2949 -0.7505 +28295TIP3 OH239507 7.356 5.483 22.507 -0.2856 0.2221 0.6512 +28295TIP3 H139508 7.411 5.408 22.482 -0.3220 0.4554 -0.1542 +28295TIP3 H239509 7.312 5.508 22.426 -1.1469 0.4103 1.1655 +28296TIP3 OH239510 7.067 4.987 20.939 0.0700 0.3229 -0.1182 +28296TIP3 H139511 6.977 4.981 20.971 -0.1839 -0.4843 -0.9509 +28296TIP3 H239512 7.117 5.018 21.015 -0.4032 -2.0493 1.2500 +28297TIP3 OH239513 2.147 8.734 2.019 0.3832 0.2672 0.2738 +28297TIP3 H139514 2.081 8.768 2.080 -0.2194 0.0104 -0.2266 +28297TIP3 H239515 2.132 8.640 2.016 -0.5302 0.4229 -1.3249 +28298TIP3 OH239516 6.684 5.975 0.277 0.1169 0.6077 -0.2287 +28298TIP3 H139517 6.688 5.885 0.244 0.8704 0.5310 0.0464 +28298TIP3 H239518 6.677 6.029 0.198 0.5009 0.3475 -0.4441 +28299TIP3 OH239519 7.743 9.939 20.451 -0.2545 -0.2322 -0.2327 +28299TIP3 H139520 7.815 9.980 20.402 -0.8238 -1.3712 -2.0919 +28299TIP3 H239521 7.686 10.013 20.475 -0.1748 0.3262 -1.6726 +28300TIP3 OH239522 8.128 2.945 20.195 0.4039 0.4088 0.0334 +28300TIP3 H139523 8.216 2.971 20.220 0.7363 -0.5699 -0.0840 +28300TIP3 H239524 8.113 2.862 20.241 1.6383 -2.3749 -3.9642 +28301TIP3 OH239525 0.881 11.131 19.026 0.1712 -0.0996 -0.3459 +28301TIP3 H139526 0.840 11.217 19.038 -2.1003 -0.9730 -1.3806 +28301TIP3 H239527 0.813 11.068 19.047 1.3975 -1.6724 -0.8510 +28302TIP3 OH239528 5.699 2.572 3.963 -0.0769 -0.2054 -0.5117 +28302TIP3 H139529 5.679 2.561 3.870 -2.3952 1.0593 -0.2305 +28302TIP3 H239530 5.675 2.488 4.003 -0.8173 -0.1333 -0.8003 +28303TIP3 OH239531 2.233 5.246 3.148 -0.0579 -0.1272 0.5039 +28303TIP3 H139532 2.192 5.315 3.200 0.4783 -0.1003 0.8948 +28303TIP3 H239533 2.174 5.171 3.157 -0.0812 -0.0550 0.9630 +28304TIP3 OH239534 7.731 9.306 0.623 0.1047 0.1039 0.2934 +28304TIP3 H139535 7.742 9.269 0.711 -0.7155 0.4616 0.5507 +28304TIP3 H239536 7.644 9.278 0.596 1.5657 -3.0197 -1.8728 +28305TIP3 OH239537 10.385 9.199 21.773 0.0079 0.0788 -0.5606 +28305TIP3 H139538 10.414 9.267 21.713 -0.3452 1.3544 0.6643 +28305TIP3 H239539 10.465 9.155 21.800 0.4346 1.1203 -0.0833 +28306TIP3 OH239540 1.602 7.910 20.114 -0.2579 0.1187 0.4548 +28306TIP3 H139541 1.682 7.939 20.157 -0.5226 1.6446 -0.0231 +28306TIP3 H239542 1.611 7.941 20.024 -1.1294 -0.2015 0.2503 +28307TIP3 OH239543 8.487 4.188 1.376 -0.1319 0.3986 -0.1375 +28307TIP3 H139544 8.482 4.277 1.341 0.4297 0.3950 -0.2290 +28307TIP3 H239545 8.430 4.136 1.318 -1.0816 0.8332 0.3739 +28308TIP3 OH239546 6.438 10.501 21.506 0.1414 -0.5780 -0.4229 +28308TIP3 H139547 6.412 10.414 21.475 -0.6665 0.0401 -1.5634 +28308TIP3 H239548 6.384 10.517 21.583 0.5824 -1.2358 0.0349 +28309TIP3 OH239549 8.633 6.123 0.835 0.3097 -0.0109 0.3558 +28309TIP3 H139550 8.705 6.141 0.775 1.4479 0.8609 1.8909 +28309TIP3 H239551 8.557 6.108 0.779 1.1303 1.5839 -1.2656 +28310TIP3 OH239552 2.556 6.718 3.622 0.1619 -0.1170 0.3859 +28310TIP3 H139553 2.473 6.670 3.615 0.3788 -0.4825 0.2720 +28310TIP3 H239554 2.610 6.682 3.552 0.0224 0.9300 -0.2794 +28311TIP3 OH239555 1.458 8.791 2.922 0.3032 -0.1777 -0.3616 +28311TIP3 H139556 1.524 8.811 2.855 0.1748 -0.8891 -0.7012 +28311TIP3 H239557 1.430 8.702 2.903 -1.1004 0.2626 -0.5052 +28312TIP3 OH239558 11.483 2.501 19.488 -0.2882 0.6548 -0.0799 +28312TIP3 H139559 11.466 2.500 19.394 -1.8473 -0.9283 0.1605 +28312TIP3 H239560 11.418 2.562 19.523 1.0565 2.1545 -0.1130 +28313TIP3 OH239561 8.123 6.389 20.981 -0.4148 -0.1408 0.1054 +28313TIP3 H139562 8.097 6.408 20.890 -0.9109 1.2627 0.5134 +28313TIP3 H239563 8.056 6.431 21.034 0.3830 -0.1485 1.1455 +28314TIP3 OH239564 6.038 3.813 0.598 -0.1399 0.3145 0.2512 +28314TIP3 H139565 5.965 3.759 0.569 -2.3790 2.8110 0.8246 +28314TIP3 H239566 6.086 3.834 0.519 -0.7984 -0.3378 -0.3345 +28315TIP3 OH239567 11.113 9.840 20.260 0.2516 -0.0663 0.3093 +28315TIP3 H139568 11.058 9.918 20.262 0.2425 0.0784 -2.2446 +28315TIP3 H239569 11.077 9.783 20.329 -1.1501 1.2460 0.7117 +28316TIP3 OH239570 2.555 3.951 1.837 -0.4132 0.2235 0.1496 +28316TIP3 H139571 2.629 3.936 1.896 -0.6104 1.5004 0.7733 +28316TIP3 H239572 2.527 3.864 1.811 0.5700 -0.3233 0.8417 +28317TIP3 OH239573 3.400 0.853 19.578 0.3375 -0.4694 0.3413 +28317TIP3 H139574 3.458 0.816 19.645 1.3485 0.0539 -0.2249 +28317TIP3 H239575 3.368 0.934 19.616 1.2254 0.0279 0.0533 +28318TIP3 OH239576 11.070 3.633 22.453 -0.2107 0.2441 -0.3707 +28318TIP3 H139577 11.057 3.701 22.386 -1.4171 0.7491 0.3478 +28318TIP3 H239578 11.067 3.551 22.404 1.3801 0.6747 -1.2689 +28319TIP3 OH239579 3.861 0.542 0.531 0.3277 0.8516 -0.5403 +28319TIP3 H139580 3.766 0.538 0.519 -0.1452 -0.2213 2.5236 +28319TIP3 H239581 3.882 0.635 0.528 -0.8114 1.0972 -1.3053 +28320TIP3 OH239582 5.134 3.681 20.498 -0.3155 -0.1755 -0.4000 +28320TIP3 H139583 5.213 3.691 20.445 -1.1138 0.0540 -1.5903 +28320TIP3 H239584 5.113 3.588 20.493 0.8199 -0.5659 1.3558 +28321TIP3 OH239585 9.582 3.083 2.159 -0.0868 0.0430 0.3967 +28321TIP3 H139586 9.522 3.135 2.106 -1.0226 -0.6707 0.7450 +28321TIP3 H239587 9.652 3.059 2.098 0.6433 2.0939 0.3360 +28322TIP3 OH239588 10.157 9.294 2.557 0.5434 -0.4253 -0.2599 +28322TIP3 H139589 10.113 9.375 2.530 0.3784 -0.0399 1.1311 +28322TIP3 H239590 10.093 9.225 2.540 0.4239 -0.1959 -0.7768 +28323TIP3 OH239591 9.037 6.963 1.934 -0.1150 0.2592 -0.0953 +28323TIP3 H139592 9.057 6.986 2.025 -1.4154 0.0600 0.2504 +28323TIP3 H239593 9.122 6.971 1.889 0.6788 -0.2702 1.2443 +28324TIP3 OH239594 9.243 5.366 4.273 -0.0552 -0.5613 0.2915 +28324TIP3 H139595 9.254 5.364 4.178 -0.6345 -0.2499 0.2131 +28324TIP3 H239596 9.153 5.335 4.287 -0.6458 1.2114 0.6062 +28325TIP3 OH239597 2.272 0.354 22.382 -0.0958 -0.2088 0.2110 +28325TIP3 H139598 2.289 0.355 22.288 2.0076 -2.9052 0.4486 +28325TIP3 H239599 2.176 0.357 22.389 -0.3843 -1.6188 -2.0898 +28326TIP3 OH239600 7.723 8.403 2.921 0.2137 -0.5131 0.4355 +28326TIP3 H139601 7.769 8.444 2.847 -1.7839 -0.0355 -0.6169 +28326TIP3 H239602 7.792 8.358 2.970 1.8903 0.7545 -0.6337 +28327TIP3 OH239603 4.436 10.354 1.103 -0.2708 -0.0317 -0.5178 +28327TIP3 H139604 4.427 10.394 1.017 2.8136 -0.1350 -1.0204 +28327TIP3 H239605 4.508 10.291 1.092 0.6689 0.4154 2.2407 +28328TIP3 OH239606 9.597 2.839 20.734 0.1529 -0.0658 0.1829 +28328TIP3 H139607 9.655 2.771 20.768 -0.2522 -1.1620 -1.2162 +28328TIP3 H239608 9.656 2.904 20.696 0.4867 -0.8373 -0.6324 +28329TIP3 OH239609 9.098 5.744 19.558 -0.6406 0.4347 -0.2488 +28329TIP3 H139610 9.017 5.796 19.563 -0.0900 1.2803 0.0643 +28329TIP3 H239611 9.079 5.678 19.491 -1.8799 0.0885 0.4059 +28330TIP3 OH239612 0.478 0.488 20.716 0.3708 0.0528 -0.2682 +28330TIP3 H139613 0.573 0.502 20.714 0.7778 -2.1669 0.5278 +28330TIP3 H239614 0.458 0.469 20.808 -0.9365 0.9566 -0.3417 +28331TIP3 OH239615 6.199 3.634 20.596 -0.0650 -0.2628 0.2335 +28331TIP3 H139616 6.218 3.564 20.533 -1.1820 0.4136 -0.8921 +28331TIP3 H239617 6.121 3.677 20.562 0.0525 0.9575 1.4123 +28332TIP3 OH239618 6.485 9.661 2.092 0.3874 -0.8413 0.1878 +28332TIP3 H139619 6.461 9.598 2.024 -2.8282 1.1703 -0.7994 +28332TIP3 H239620 6.538 9.727 2.046 -0.7819 -0.1027 -0.1415 +28333TIP3 OH239621 6.830 9.285 4.330 -0.7224 0.1639 0.5562 +28333TIP3 H139622 6.903 9.330 4.374 -0.6514 -0.3119 0.9309 +28333TIP3 H239623 6.779 9.356 4.291 -0.2419 0.5268 0.5675 +28334TIP3 OH239624 7.161 1.499 20.432 0.0506 0.4457 -0.2611 +28334TIP3 H139625 7.203 1.510 20.347 0.9889 0.8586 0.2504 +28334TIP3 H239626 7.158 1.587 20.469 -1.0355 0.3844 -0.1663 +28335TIP3 OH239627 8.065 4.260 3.552 0.4322 -0.2084 0.2131 +28335TIP3 H139628 7.974 4.285 3.535 0.7438 -0.1209 -1.4546 +28335TIP3 H239629 8.095 4.324 3.617 -0.5825 -0.0267 0.5298 +28336TIP3 OH239630 2.266 10.757 2.740 0.2396 0.3674 0.2054 +28336TIP3 H139631 2.262 10.845 2.702 0.6608 0.5157 0.4964 +28336TIP3 H239632 2.252 10.698 2.666 -0.1157 0.6817 0.0202 +28337TIP3 OH239633 1.217 6.933 20.706 0.4777 0.1312 -0.0083 +28337TIP3 H139634 1.140 6.938 20.650 -0.2390 0.3707 0.9601 +28337TIP3 H239635 1.286 6.899 20.650 -0.3657 -0.2032 -0.8668 +28338TIP3 OH239636 8.046 1.708 2.679 -0.0984 -0.2701 0.2078 +28338TIP3 H139637 8.123 1.754 2.645 -1.1718 0.1003 -1.8762 +28338TIP3 H239638 7.998 1.774 2.729 0.6148 -0.3443 1.0055 +28339TIP3 OH239639 3.949 2.388 1.902 -0.2970 -0.0843 -0.0787 +28339TIP3 H139640 4.026 2.388 1.845 0.5246 1.8160 0.9644 +28339TIP3 H239641 3.963 2.313 1.960 0.7778 0.2134 0.0766 +28340TIP3 OH239642 6.150 0.569 21.501 -0.4470 0.6030 -0.0925 +28340TIP3 H139643 6.070 0.536 21.461 -0.2452 0.5578 -0.4703 +28340TIP3 H239644 6.121 0.627 21.571 -0.8197 -1.2705 1.3735 +28341TIP3 OH239645 8.866 9.447 2.873 0.1602 0.0110 -0.1206 +28341TIP3 H139646 8.803 9.435 2.803 -0.0212 -1.3317 0.2482 +28341TIP3 H239647 8.833 9.393 2.945 0.6527 0.8916 0.8019 +28342TIP3 OH239648 4.144 11.431 2.679 -0.1852 0.1548 0.2524 +28342TIP3 H139649 4.155 11.376 2.601 -0.2267 -1.8396 1.5687 +28342TIP3 H239650 4.147 11.369 2.752 0.2171 1.9901 1.8752 +28343TIP3 OH239651 10.477 1.618 1.946 -0.2364 0.6345 -0.1287 +28343TIP3 H139652 10.391 1.648 1.974 -1.3258 -0.7809 -1.7572 +28343TIP3 H239653 10.469 1.604 1.852 1.2404 -1.1394 -0.0659 +28344TIP3 OH239654 7.283 9.038 22.162 0.3754 -0.0246 -0.4958 +28344TIP3 H139655 7.242 9.111 22.208 0.8416 -0.1808 0.1765 +28344TIP3 H239656 7.216 8.970 22.159 0.3489 -0.0202 -0.0296 +28345TIP3 OH239657 5.250 3.217 21.256 0.3586 -0.4720 0.2215 +28345TIP3 H139658 5.260 3.133 21.212 -0.2971 0.1574 -1.2198 +28345TIP3 H239659 5.192 3.199 21.330 -1.3388 -0.9731 -1.1621 +28346TIP3 OH239660 7.033 4.520 4.519 0.3201 0.2223 0.0525 +28346TIP3 H139661 7.109 4.567 4.484 -0.3014 0.7150 -0.6888 +28346TIP3 H239662 7.068 4.463 4.587 1.2365 1.0683 0.3091 +28347TIP3 OH239663 5.447 10.358 3.121 0.1040 0.1483 -0.3536 +28347TIP3 H139664 5.446 10.298 3.046 1.5851 1.2907 -1.3421 +28347TIP3 H239665 5.439 10.445 3.083 0.9282 0.7650 0.8250 +28348TIP3 OH239666 10.689 11.336 2.632 -0.3660 -0.4265 0.5948 +28348TIP3 H139667 10.668 11.379 2.715 -1.1654 1.5167 -0.5509 +28348TIP3 H239668 10.783 11.347 2.622 -0.7885 3.4868 -0.8133 +28349TIP3 OH239669 9.663 3.368 21.588 0.3314 0.2018 0.3302 +28349TIP3 H139670 9.615 3.396 21.665 -1.0060 -1.1664 0.0544 +28349TIP3 H239671 9.753 3.397 21.603 -0.0880 0.7500 1.9702 +28350TIP3 OH239672 1.791 11.497 2.417 -0.0464 0.9304 0.0336 +28350TIP3 H139673 1.705 11.536 2.406 -1.1186 -0.9790 1.1089 +28350TIP3 H239674 1.810 11.456 2.333 -0.3345 1.0560 -0.0938 +28351TIP3 OH239675 10.623 4.033 20.585 0.1674 -0.8729 0.6317 +28351TIP3 H139676 10.700 3.979 20.599 -0.4131 -1.4760 1.6410 +28351TIP3 H239677 10.566 4.013 20.659 0.0250 1.2871 1.1695 +28352TIP3 OH239678 0.556 10.843 0.058 -0.9130 -0.2203 0.7997 +28352TIP3 H139679 0.520 10.929 0.078 0.5018 1.1525 -1.9823 +28352TIP3 H239680 0.501 10.810 -0.013 -0.3252 -0.7252 0.5635 +28353TIP3 OH239681 6.732 5.271 4.464 -0.3871 -0.4234 -0.0408 +28353TIP3 H139682 6.654 5.320 4.438 -0.5067 -0.3724 0.4206 +28353TIP3 H239683 6.718 5.183 4.429 -0.5068 -0.3297 -0.2292 +28354TIP3 OH239684 11.212 3.399 3.946 0.0604 -0.2265 0.1043 +28354TIP3 H139685 11.226 3.393 3.852 -0.8961 -1.3851 0.0123 +28354TIP3 H239686 11.291 3.361 3.984 -0.5946 -2.0917 -0.3013 +28355TIP3 OH239687 1.954 6.208 3.318 -0.1522 0.4993 -0.1289 +28355TIP3 H139688 1.916 6.136 3.369 1.0594 -0.7707 -0.9705 +28355TIP3 H239689 1.968 6.277 3.383 -0.5130 -0.3385 0.8826 +28356TIP3 OH239690 9.924 0.461 2.548 -0.2685 -0.0883 0.0291 +28356TIP3 H139691 9.892 0.510 2.624 0.3204 2.0777 -1.0397 +28356TIP3 H239692 9.915 0.521 2.475 1.8161 -1.0671 -1.1298 +28357TIP3 OH239693 4.277 5.543 0.651 0.1832 -0.0743 -0.2545 +28357TIP3 H139694 4.367 5.575 0.653 0.6098 -1.2774 1.2211 +28357TIP3 H239695 4.279 5.470 0.589 0.5499 -0.9199 0.7178 +28358TIP3 OH239696 6.340 0.736 20.836 0.4862 -0.2190 -0.2716 +28358TIP3 H139697 6.253 0.758 20.870 0.8301 0.9578 -0.1191 +28358TIP3 H239698 6.350 0.642 20.855 0.2210 0.1471 1.9114 +28359TIP3 OH239699 3.216 10.428 0.139 0.0413 -0.6866 0.7480 +28359TIP3 H139700 3.211 10.424 0.044 0.8683 -1.5969 0.7268 +28359TIP3 H239701 3.272 10.504 0.157 1.8233 -1.8744 0.4163 +28360TIP3 OH239702 9.707 4.386 22.539 -0.3660 -0.1212 0.3314 +28360TIP3 H139703 9.663 4.457 22.493 0.7225 -0.2336 -0.9145 +28360TIP3 H239704 9.794 4.381 22.500 0.6845 -0.1248 2.5264 +28361TIP3 OH239705 1.690 4.852 18.539 0.4517 0.3003 -0.6821 +28361TIP3 H139706 1.689 4.756 18.536 -0.7257 0.3147 -1.3003 +28361TIP3 H239707 1.645 4.874 18.621 0.8892 0.3272 -0.4452 +28362TIP3 OH239708 5.725 4.029 3.921 -0.1740 -0.4505 0.7107 +28362TIP3 H139709 5.816 4.054 3.936 -0.6184 0.0626 2.8954 +28362TIP3 H239710 5.676 4.111 3.928 -0.7773 -0.6481 -0.9242 +28363TIP3 OH239711 11.105 4.611 2.093 0.1528 -0.4741 -0.6117 +28363TIP3 H139712 11.191 4.645 2.117 1.0129 -1.8368 -1.6344 +28363TIP3 H239713 11.098 4.626 1.999 -0.1510 -1.5338 -0.7800 +28364TIP3 OH239714 2.651 6.725 0.841 0.1477 0.5686 0.1572 +28364TIP3 H139715 2.671 6.812 0.808 -1.0776 0.2143 -1.6893 +28364TIP3 H239716 2.734 6.678 0.839 0.5077 1.2163 -0.4407 +28365TIP3 OH239717 8.534 4.331 3.515 0.0165 0.2123 -0.0658 +28365TIP3 H139718 8.514 4.420 3.485 -0.9059 -0.7279 -2.4975 +28365TIP3 H239719 8.624 4.316 3.486 -0.0580 0.1367 -0.2616 +28366TIP3 OH239720 8.237 6.752 1.197 -0.0240 -0.3798 0.0579 +28366TIP3 H139721 8.192 6.738 1.114 1.1542 -0.8291 -0.5143 +28366TIP3 H239722 8.252 6.847 1.200 -0.0677 -0.3635 -0.2345 +28367TIP3 OH239723 4.408 5.290 0.699 0.0630 0.3150 0.1865 +28367TIP3 H139724 4.349 5.282 0.624 -1.5267 -0.1705 1.4531 +28367TIP3 H239725 4.434 5.200 0.719 2.0254 0.5839 -0.9217 +28368TIP3 OH239726 6.558 4.544 4.192 -0.1463 0.4506 0.4181 +28368TIP3 H139727 6.517 4.568 4.276 -0.3877 -1.4755 0.9011 +28368TIP3 H239728 6.651 4.560 4.206 -0.2945 1.0910 0.7046 +28369TIP3 OH239729 2.681 5.102 19.270 0.0082 -0.1380 0.5750 +28369TIP3 H139730 2.697 5.196 19.277 1.5839 -0.4480 1.5447 +28369TIP3 H239731 2.683 5.084 19.176 -2.9483 1.1655 0.1389 +28370TIP3 OH239732 10.713 4.963 1.975 -0.3655 0.5984 0.5401 +28370TIP3 H139733 10.637 4.965 1.916 -0.3844 -3.1952 0.1591 +28370TIP3 H239734 10.780 5.014 1.929 -1.3977 0.4926 -1.1890 +28371TIP3 OH239735 10.363 10.583 18.788 0.5250 0.5806 0.3438 +28371TIP3 H139736 10.352 10.677 18.771 1.7283 0.6108 -0.4422 +28371TIP3 H239737 10.435 10.578 18.851 -0.3427 0.2177 1.3313 +28372TIP3 OH239738 8.295 5.732 2.183 0.2751 -0.4349 -0.0269 +28372TIP3 H139739 8.249 5.816 2.190 0.2420 -0.3536 -1.0313 +28372TIP3 H239740 8.386 5.753 2.203 0.1368 -0.3104 0.4893 +28373TIP3 OH239741 11.426 10.545 21.719 0.8253 0.2878 0.0793 +28373TIP3 H139742 11.483 10.548 21.796 0.4801 1.3038 0.3044 +28373TIP3 H239743 11.439 10.629 21.676 1.3595 -0.4427 -1.2476 +28374TIP3 OH239744 10.852 4.816 1.723 -0.0310 -0.5240 -0.3312 +28374TIP3 H139745 10.851 4.852 1.812 0.6786 0.2253 -0.6063 +28374TIP3 H239746 10.930 4.760 1.721 0.1275 -0.2991 -0.5610 +28375TIP3 OH239747 7.734 5.592 22.431 0.2504 -0.6085 -0.2872 +28375TIP3 H139748 7.666 5.597 22.363 1.2681 0.7789 -1.2859 +28375TIP3 H239749 7.719 5.509 22.475 -1.5963 -0.6943 -1.0007 +28376TIP3 OH239750 4.922 2.013 0.020 -0.2392 -0.1212 0.5369 +28376TIP3 H139751 4.871 2.093 0.013 1.1514 0.8467 0.9980 +28376TIP3 H239752 4.937 2.002 0.114 2.0837 0.7917 0.3516 +28377TIP3 OH239753 6.884 7.971 20.842 0.3543 0.0146 0.2875 +28377TIP3 H139754 6.873 8.048 20.786 -0.9192 0.2061 0.7494 +28377TIP3 H239755 6.850 7.898 20.790 -0.4502 0.1283 0.6310 +28378TIP3 OH239756 1.722 9.580 20.313 -0.2583 -0.3090 -0.4172 +28378TIP3 H139757 1.778 9.655 20.337 1.1759 -0.7890 -2.0547 +28378TIP3 H239758 1.667 9.614 20.242 -1.5362 -0.0658 0.6663 +28379TIP3 OH239759 0.984 7.347 20.382 -0.2802 -0.2771 0.2936 +28379TIP3 H139760 0.921 7.414 20.357 0.6697 0.7583 0.5991 +28379TIP3 H239761 0.968 7.275 20.321 -2.2392 -0.3561 0.8285 +28380TIP3 OH239762 9.812 -0.001 2.967 0.2384 0.0306 0.3153 +28380TIP3 H139763 9.782 0.086 2.940 -0.8485 -0.4202 0.0068 +28380TIP3 H239764 9.779 -0.011 3.056 0.9271 0.1901 0.5892 +28381TIP3 OH239765 4.998 4.531 1.358 -0.1315 -0.0416 0.0874 +28381TIP3 H139766 5.023 4.491 1.275 0.2182 0.0191 0.1616 +28381TIP3 H239767 5.009 4.461 1.422 0.6813 0.2309 0.2481 +28382TIP3 OH239768 9.793 2.358 2.507 -0.2925 0.4691 -0.8306 +28382TIP3 H139769 9.784 2.347 2.413 -1.1979 0.2190 -0.7214 +28382TIP3 H239770 9.718 2.312 2.544 0.0429 0.5828 0.0144 +28383TIP3 OH239771 8.856 0.576 21.354 -0.0349 -0.1144 0.3617 +28383TIP3 H139772 8.848 0.506 21.418 0.4449 -0.8045 -0.3201 +28383TIP3 H239773 8.777 0.628 21.366 0.8537 0.8684 2.7730 +28384TIP3 OH239774 3.967 3.077 20.991 -0.3484 -0.2393 0.6100 +28384TIP3 H139775 3.988 3.169 21.003 -0.0757 0.1725 -2.2601 +28384TIP3 H239776 4.049 3.031 21.008 -0.1998 0.1663 0.9954 +28385TIP3 OH239777 6.884 6.916 3.554 0.1689 0.3552 0.2142 +28385TIP3 H139778 6.879 6.999 3.506 0.7900 0.9036 1.0611 +28385TIP3 H239779 6.902 6.942 3.645 -0.9983 -0.6558 0.7597 +28386TIP3 OH239780 7.437 3.504 20.889 0.2295 0.1248 0.5886 +28386TIP3 H139781 7.388 3.512 20.807 0.4752 -1.9324 0.1905 +28386TIP3 H239782 7.479 3.419 20.884 -0.4085 -0.4394 3.2345 +28387TIP3 OH239783 9.119 5.186 1.743 0.5892 0.1505 -0.3347 +28387TIP3 H139784 9.171 5.259 1.708 -0.7408 1.1797 -0.2271 +28387TIP3 H239785 9.097 5.134 1.666 0.1643 0.7729 -0.6383 +28388TIP3 OH239786 0.537 3.080 0.688 0.3700 -0.3365 -0.0042 +28388TIP3 H139787 0.509 3.135 0.614 -1.6516 -1.5764 -0.2201 +28388TIP3 H239788 0.478 3.104 0.759 0.6802 -0.9304 0.4634 +28389TIP3 OH239789 3.163 9.516 1.909 -0.5364 0.6284 0.0329 +28389TIP3 H139790 3.165 9.484 1.999 0.1073 0.9815 0.1501 +28389TIP3 H239791 3.245 9.485 1.871 -1.0711 -0.0343 -0.6200 +28390TIP3 OH239792 2.864 7.084 0.173 -0.0219 0.4557 -0.2555 +28390TIP3 H139793 2.790 7.090 0.233 0.1819 -0.4322 0.0995 +28390TIP3 H239794 2.862 6.993 0.142 -0.2536 0.9524 -1.7646 +28391TIP3 OH239795 5.589 4.008 20.000 0.1117 0.6461 -0.0191 +28391TIP3 H139796 5.602 4.041 19.911 -0.0858 -0.3525 -0.4350 +28391TIP3 H239797 5.607 4.083 20.056 0.9727 1.0978 -0.8636 +28392TIP3 OH239798 10.056 6.630 20.952 -0.3814 -0.0552 -0.2818 +28392TIP3 H139799 10.053 6.723 20.974 -1.9666 -0.4203 1.3087 +28392TIP3 H239800 10.147 6.612 20.930 0.1857 1.6036 0.6093 +28393TIP3 OH239801 9.210 11.051 21.657 0.2625 0.5017 -0.0197 +28393TIP3 H139802 9.239 11.079 21.744 -0.9650 1.4127 0.1304 +28393TIP3 H239803 9.248 11.115 21.597 0.2266 0.5132 -0.0299 +28394TIP3 OH239804 8.616 0.002 2.037 -0.1900 -0.1670 0.9945 +28394TIP3 H139805 8.634 0.067 1.968 1.1175 -0.2269 1.2709 +28394TIP3 H239806 8.701 -0.034 2.060 -0.7323 -0.9042 1.9239 +28395TIP3 OH239807 4.449 7.334 1.794 0.2296 -0.4207 -0.3144 +28395TIP3 H139808 4.369 7.360 1.747 -0.3940 -0.8182 0.4882 +28395TIP3 H239809 4.427 7.248 1.832 1.0875 -0.5910 -0.1911 +28396TIP3 OH239810 1.317 11.218 1.089 -0.1680 -0.6742 -0.1940 +28396TIP3 H139811 1.314 11.181 1.001 -1.3482 1.1009 -0.9677 +28396TIP3 H239812 1.241 11.276 1.093 0.9386 0.7818 1.3112 +28397TIP3 OH239813 8.365 6.965 2.982 0.4058 -0.0228 -0.0146 +28397TIP3 H139814 8.314 6.931 2.909 -0.3913 -0.9354 0.9426 +28397TIP3 H239815 8.430 6.897 3.000 -0.9514 -0.9555 1.6575 +28398TIP3 OH239816 11.058 8.751 21.724 0.4002 0.0298 0.2894 +28398TIP3 H139817 11.071 8.785 21.636 -0.2846 -0.9945 -0.2333 +28398TIP3 H239818 11.145 8.750 21.763 0.5754 1.3667 -0.0392 +28399TIP3 OH239819 9.412 4.977 19.526 0.1906 -0.7071 -0.3942 +28399TIP3 H139820 9.318 4.958 19.529 0.3714 -1.5891 2.2617 +28399TIP3 H239821 9.452 4.906 19.576 2.6440 -1.8581 -3.6030 +28400TIP3 OH239822 4.601 5.244 0.390 -0.2082 0.2309 0.9034 +28400TIP3 H139823 4.608 5.149 0.394 -0.9472 0.0317 -1.2057 +28400TIP3 H239824 4.661 5.270 0.319 -0.6547 1.2283 0.8657 +28401TIP3 OH239825 6.223 11.058 1.367 -0.2546 0.5439 -0.2950 +28401TIP3 H139826 6.191 10.970 1.347 -0.0118 0.4478 -0.2595 +28401TIP3 H239827 6.157 11.095 1.426 0.3223 -0.1133 0.7902 +28402TIP3 OH239828 7.310 8.228 3.013 0.1074 -0.3704 -0.3084 +28402TIP3 H139829 7.217 8.251 3.009 -0.1515 -1.1277 0.9285 +28402TIP3 H239830 7.355 8.306 2.980 -0.9351 0.2144 -0.4039 +28403TIP3 OH239831 4.996 3.000 3.119 0.1557 -0.3537 0.2825 +28403TIP3 H139832 5.059 2.930 3.102 1.2788 0.3518 1.3652 +28403TIP3 H239833 5.020 3.034 3.205 -0.1903 1.5252 -0.3111 +28404TIP3 OH239834 1.547 1.774 0.833 -0.7919 -0.0785 -0.2914 +28404TIP3 H139835 1.545 1.690 0.789 1.9160 0.4103 -1.5671 +28404TIP3 H239836 1.539 1.753 0.926 1.1464 -1.9280 -0.4712 +28405TIP3 OH239837 7.599 0.617 1.433 0.0022 -0.0292 -0.1523 +28405TIP3 H139838 7.586 0.642 1.342 0.8952 -0.9317 -0.5532 +28405TIP3 H239839 7.518 0.572 1.458 -0.1588 0.0212 -0.5789 +28406TIP3 OH239840 4.696 8.487 1.428 0.0760 0.1577 -0.3285 +28406TIP3 H139841 4.649 8.523 1.503 -0.2877 0.1510 -0.5474 +28406TIP3 H239842 4.765 8.432 1.466 1.4248 2.0101 0.0263 +28407TIP3 OH239843 11.047 2.652 2.328 -0.2491 -0.5633 0.0254 +28407TIP3 H139844 10.963 2.608 2.317 0.1657 -1.0836 -1.1468 +28407TIP3 H239845 11.102 2.619 2.257 0.6710 0.4407 0.2381 +28408TIP3 OH239846 3.005 9.450 20.330 -0.1625 0.5338 -0.0476 +28408TIP3 H139847 3.034 9.431 20.419 -0.8340 -1.1942 -0.1557 +28408TIP3 H239848 3.040 9.378 20.277 0.9458 1.9664 -1.3688 +28409TIP3 OH239849 0.322 9.315 0.025 -0.7424 -0.7997 0.6350 +28409TIP3 H139850 0.278 9.271 0.097 -2.8307 1.0253 0.5976 +28409TIP3 H239851 0.337 9.404 0.058 -0.1787 -0.4178 -0.6017 +28410TIP3 OH239852 9.265 8.837 1.636 0.0057 0.3286 -0.0844 +28410TIP3 H139853 9.226 8.750 1.631 -0.4982 0.5014 0.6555 +28410TIP3 H239854 9.221 8.879 1.710 -0.0825 1.3716 -0.7034 +28411TIP3 OH239855 8.082 10.807 19.901 0.2177 0.3992 0.0247 +28411TIP3 H139856 8.138 10.833 19.973 2.6556 -0.4538 -1.4510 +28411TIP3 H239857 8.063 10.715 19.917 0.7599 0.2092 -0.3867 +28412TIP3 OH239858 4.865 0.605 2.682 0.6701 0.3234 0.4847 +28412TIP3 H139859 4.790 0.622 2.625 1.5323 2.2462 -0.1578 +28412TIP3 H239860 4.827 0.565 2.760 -0.7734 -0.5072 -0.5873 +28413TIP3 OH239861 3.268 5.422 0.566 0.5074 -0.0124 0.3248 +28413TIP3 H139862 3.294 5.446 0.477 -0.0365 -0.1172 0.1350 +28413TIP3 H239863 3.349 5.428 0.617 1.0741 -1.0708 -0.4026 +28414TIP3 OH239864 5.022 0.158 19.519 -0.7047 0.1457 0.4122 +28414TIP3 H139865 4.972 0.198 19.590 1.0002 1.5992 0.8548 +28414TIP3 H239866 5.093 0.110 19.562 0.5257 1.2835 -0.2695 +28415TIP3 OH239867 4.008 4.362 20.086 -0.0944 -0.4842 -0.7235 +28415TIP3 H139868 3.966 4.447 20.088 0.8487 0.0171 -1.3008 +28415TIP3 H239869 4.071 4.364 20.158 1.0033 -0.0863 -1.6554 +28416TIP3 OH239870 6.971 6.717 20.378 -0.3024 -0.3678 -0.6582 +28416TIP3 H139871 6.961 6.785 20.311 -0.3025 -0.5077 -0.8004 +28416TIP3 H239872 6.887 6.716 20.424 0.2259 0.8325 0.3934 +28417TIP3 OH239873 4.338 5.277 21.405 -0.3452 0.1457 0.2612 +28417TIP3 H139874 4.422 5.271 21.358 0.3601 0.9527 1.3606 +28417TIP3 H239875 4.317 5.187 21.428 0.6402 0.0031 0.6645 +28418TIP3 OH239876 11.079 7.619 19.442 0.2535 -0.1238 0.1466 +28418TIP3 H139877 11.053 7.528 19.462 -0.4870 -0.2597 -1.3091 +28418TIP3 H239878 11.174 7.615 19.435 0.2138 -0.8587 -0.1506 +28419TIP3 OH239879 3.655 4.855 20.352 -0.1663 -0.4050 1.2358 +28419TIP3 H139880 3.567 4.889 20.368 -0.1528 -0.0420 0.5470 +28419TIP3 H239881 3.699 4.923 20.302 0.7921 -0.2095 2.2918 +28420TIP3 OH239882 10.095 11.264 22.220 -0.1154 0.1829 -0.4549 +28420TIP3 H139883 10.066 11.174 22.207 -0.6674 0.1624 0.7425 +28420TIP3 H239884 10.075 11.308 22.138 -3.0250 0.0105 0.0379 +28421TIP3 OH239885 6.317 6.251 0.583 -0.4387 -0.2628 0.0396 +28421TIP3 H139886 6.241 6.261 0.525 0.0341 -0.9431 -0.7274 +28421TIP3 H239887 6.392 6.256 0.524 0.0780 -0.4405 0.6758 +28422TIP3 OH239888 9.050 2.664 3.515 -0.0484 -0.2608 -0.3617 +28422TIP3 H139889 9.103 2.679 3.593 -0.4253 -2.4164 0.3714 +28422TIP3 H239890 9.093 2.715 3.446 1.3487 0.2237 0.8321 +28423TIP3 OH239891 10.103 0.034 22.418 0.1233 0.8694 0.2096 +28423TIP3 H139892 10.125 -0.057 22.398 -0.6618 0.9725 -1.2257 +28423TIP3 H239893 10.024 0.028 22.471 0.6435 0.7033 0.9967 +28424TIP3 OH239894 5.907 3.234 20.063 0.2007 0.0603 0.2736 +28424TIP3 H139895 5.934 3.321 20.093 -0.5284 0.1701 0.6452 +28424TIP3 H239896 5.969 3.212 19.993 0.1443 1.0582 -0.1065 +28425TIP3 OH239897 1.499 5.659 21.230 0.6188 0.6537 -0.0202 +28425TIP3 H139898 1.556 5.731 21.258 3.0820 -1.1418 -0.0221 +28425TIP3 H239899 1.505 5.660 21.134 1.9724 -0.4585 0.0232 +28426TIP3 OH239900 11.368 4.092 1.416 -0.3176 0.1089 -0.2791 +28426TIP3 H139901 11.403 4.159 1.476 -0.1456 0.7755 -1.1028 +28426TIP3 H239902 11.273 4.100 1.424 -0.2957 -0.1042 0.2238 +28427TIP3 OH239903 6.722 7.616 3.573 -0.1723 -0.3593 0.2843 +28427TIP3 H139904 6.714 7.524 3.549 -1.5186 -0.7207 1.9436 +28427TIP3 H239905 6.762 7.615 3.660 0.9771 0.7104 -0.1960 +28428TIP3 OH239906 6.612 4.498 2.913 0.2950 -0.3905 0.2582 +28428TIP3 H139907 6.644 4.580 2.876 1.3717 -0.8919 0.0595 +28428TIP3 H239908 6.682 4.434 2.897 -0.3014 -1.2282 0.8708 +28429TIP3 OH239909 3.211 10.208 20.623 -0.6859 -0.1683 -0.2388 +28429TIP3 H139910 3.286 10.218 20.682 0.9444 -1.6321 -1.9315 +28429TIP3 H239911 3.180 10.297 20.609 0.5299 0.4541 0.7803 +28430TIP3 OH239912 10.160 5.528 21.408 -0.2430 0.0041 0.3093 +28430TIP3 H139913 10.203 5.448 21.437 0.3565 0.3454 0.3829 +28430TIP3 H239914 10.221 5.598 21.432 0.2132 0.3189 -1.6365 +28431TIP3 OH239915 11.209 8.234 22.087 0.2124 -0.1130 -0.5088 +28431TIP3 H139916 11.223 8.177 22.011 1.1387 -1.5404 0.6560 +28431TIP3 H239917 11.276 8.206 22.150 -0.2594 1.3002 0.6851 +28432TIP3 OH239918 10.162 0.044 20.965 0.0062 -0.1615 -0.1061 +28432TIP3 H139919 10.073 0.040 20.930 -0.5497 0.7349 1.1335 +28432TIP3 H239920 10.171 0.134 20.998 1.4894 -0.1415 -0.4845 +28433TIP3 OH239921 4.769 11.380 0.064 -0.4119 0.5282 -0.3046 +28433TIP3 H139922 4.767 11.472 0.040 1.5596 0.1596 -2.1170 +28433TIP3 H239923 4.764 11.380 0.160 -2.0460 2.3929 -0.3389 +28434TIP3 OH239924 10.593 4.281 20.825 0.4786 0.4251 0.4951 +28434TIP3 H139925 10.536 4.222 20.776 0.9754 0.0864 0.3202 +28434TIP3 H239926 10.636 4.225 20.890 0.3182 0.7519 0.8952 +28435TIP3 OH239927 7.937 1.065 22.327 -0.6754 -0.5047 -0.3592 +28435TIP3 H139928 8.010 1.024 22.373 -1.0708 -2.1420 -1.1125 +28435TIP3 H239929 7.969 1.077 22.238 0.6657 4.0851 0.4455 +28436TIP3 OH239930 10.428 10.292 19.818 0.0873 -0.0253 -0.0653 +28436TIP3 H139931 10.400 10.239 19.893 1.2155 -1.0943 -0.3460 +28436TIP3 H239932 10.461 10.227 19.755 0.8302 0.9662 -0.7287 +28437TIP3 OH239933 6.228 10.798 20.040 -0.1718 0.7220 -0.0830 +28437TIP3 H139934 6.266 10.825 19.956 0.9534 1.3554 0.5867 +28437TIP3 H239935 6.166 10.868 20.062 -0.7741 0.3469 -0.5718 +28438TIP3 OH239936 10.602 9.438 21.763 -0.2052 -0.2469 0.1202 +28438TIP3 H139937 10.654 9.467 21.689 0.4013 -1.4616 0.0343 +28438TIP3 H239938 10.547 9.513 21.786 0.6450 0.6188 -0.6215 +28439TIP3 OH239939 3.367 4.787 21.070 0.1150 -0.1076 0.1033 +28439TIP3 H139940 3.394 4.697 21.051 0.2416 -0.4538 1.7319 +28439TIP3 H239941 3.450 4.833 21.087 0.1364 0.6100 -1.7067 +28440TIP3 OH239942 10.099 4.167 3.296 0.1541 0.0198 0.0963 +28440TIP3 H139943 10.165 4.135 3.235 -0.2719 0.3198 -0.5236 +28440TIP3 H239944 10.106 4.108 3.372 -2.7649 -3.7922 -2.1981 +28441TIP3 OH239945 3.323 10.239 19.141 0.2611 -0.1894 0.5443 +28441TIP3 H139946 3.272 10.280 19.211 2.2079 2.1224 0.7916 +28441TIP3 H239947 3.288 10.276 19.060 -1.3002 -2.0525 0.3220 +28442TIP3 OH239948 8.281 4.796 21.579 -0.4224 -0.5167 -0.7371 +28442TIP3 H139949 8.282 4.705 21.549 -2.7901 -0.5595 -0.9092 +28442TIP3 H239950 8.189 4.823 21.570 0.3007 2.0756 -1.2365 +28443TIP3 OH239951 5.679 10.535 3.015 0.2516 0.0094 0.4628 +28443TIP3 H139952 5.586 10.538 2.996 0.1597 0.6876 0.9736 +28443TIP3 H239953 5.708 10.450 2.982 -0.6857 -0.5070 0.9374 +28444TIP3 OH239954 5.546 6.652 1.344 0.1908 0.4022 -0.3917 +28444TIP3 H139955 5.562 6.606 1.427 -0.4952 -0.2760 -0.6372 +28444TIP3 H239956 5.477 6.603 1.301 0.6780 0.6321 -1.4753 +28445TIP3 OH239957 5.259 7.754 20.730 -0.3399 0.2457 -0.6017 +28445TIP3 H139958 5.262 7.668 20.772 1.8174 0.1243 -0.8776 +28445TIP3 H239959 5.266 7.817 20.802 -0.8509 0.1611 -0.4784 +28446TIP3 OH239960 8.836 6.913 0.389 0.3120 -0.0777 -0.5700 +28446TIP3 H139961 8.896 6.844 0.418 0.6785 0.7024 0.6192 +28446TIP3 H239962 8.850 6.984 0.451 -1.8199 0.1582 -0.2973 +28447TIP3 OH239963 5.959 0.806 3.291 0.0989 -0.1961 0.0452 +28447TIP3 H139964 6.050 0.824 3.265 0.4771 1.0029 2.0161 +28447TIP3 H239965 5.947 0.855 3.372 -2.2376 -0.5977 -0.0010 +28448TIP3 OH239966 0.202 9.323 3.450 0.4492 0.1467 -0.4030 +28448TIP3 H139967 0.290 9.297 3.477 0.4768 -0.1382 -0.7553 +28448TIP3 H239968 0.161 9.355 3.530 0.9430 0.4756 -0.2774 +28449TIP3 OH239969 4.493 0.888 20.280 0.4205 0.3450 -0.3177 +28449TIP3 H139970 4.569 0.867 20.226 -1.2231 0.6163 -2.9321 +28449TIP3 H239971 4.457 0.803 20.304 0.1952 0.1710 -1.2093 +28450TIP3 OH239972 0.022 4.802 0.875 0.1524 -0.1404 -0.3651 +28450TIP3 H139973 0.051 4.892 0.886 0.6850 -0.5344 1.9045 +28450TIP3 H239974 0.064 4.773 0.793 0.7721 1.3382 -0.5989 +28451TIP3 OH239975 11.505 3.629 22.132 0.1795 0.1201 0.0526 +28451TIP3 H139976 11.412 3.646 22.142 0.2414 1.2772 -1.0735 +28451TIP3 H239977 11.518 3.541 22.167 -1.4508 -0.3393 -0.4384 +28452TIP3 OH239978 2.045 6.719 20.175 -0.3794 0.4849 -0.5248 +28452TIP3 H139979 2.059 6.676 20.259 -0.4095 -0.8076 -1.1464 +28452TIP3 H239980 2.115 6.783 20.168 0.2438 -0.1251 0.0264 +28453TIP3 OH239981 8.359 3.113 20.636 -0.2028 -0.0778 -0.0777 +28453TIP3 H139982 8.287 3.176 20.646 0.6859 0.8740 0.5480 +28453TIP3 H239983 8.435 3.166 20.615 1.0450 -0.6418 2.5098 +28454TIP3 OH239984 7.609 9.317 21.305 -0.1461 -0.3948 0.2929 +28454TIP3 H139985 7.628 9.243 21.248 -1.6519 -1.6952 1.4007 +28454TIP3 H239986 7.629 9.286 21.393 -2.5168 -0.2123 0.9821 +28455TIP3 OH239987 4.146 8.145 1.468 0.2896 0.3369 0.4960 +28455TIP3 H139988 4.056 8.174 1.452 -0.1178 -0.7503 0.7996 +28455TIP3 H239989 4.192 8.226 1.492 -0.4041 1.0435 -0.4365 +28456TIP3 OH239990 4.381 6.422 21.532 0.1439 0.1472 0.0649 +28456TIP3 H139991 4.380 6.493 21.468 0.9888 0.3372 0.2455 +28456TIP3 H239992 4.301 6.433 21.583 -0.6393 -0.1299 -1.0865 +28457TIP3 OH239993 10.203 9.709 19.949 0.3057 -0.8171 -0.2016 +28457TIP3 H139994 10.200 9.723 20.044 -0.2464 1.5865 -0.4986 +28457TIP3 H239995 10.113 9.722 19.920 0.6948 -0.2604 -1.1927 +28458TIP3 OH239996 4.522 7.633 22.208 -0.1491 -0.1275 -0.2806 +28458TIP3 H139997 4.574 7.711 22.189 1.1873 -0.6344 1.0805 +28458TIP3 H239998 4.558 7.566 22.151 0.0110 -0.2356 -0.0517 +28459TIP3 OH239999 4.642 6.161 19.099 -0.0206 -0.3522 -0.3535 +28459TIP3 H140000 4.621 6.098 19.168 -1.4417 -0.2080 -0.6368 +28459TIP3 H240001 4.711 6.118 19.048 1.3028 -0.3238 1.3190 +28460TIP3 OH240002 6.665 4.585 19.682 -0.8356 0.3023 -0.1618 +28460TIP3 H140003 6.630 4.496 19.679 -1.5081 0.5855 -1.4912 +28460TIP3 H240004 6.611 4.634 19.621 2.2428 0.6308 -2.8717 +28461TIP3 OH240005 4.519 4.899 1.553 -0.0711 -0.2412 -0.0404 +28461TIP3 H140006 4.457 4.826 1.547 -1.3115 0.6197 1.5226 +28461TIP3 H240007 4.543 4.904 1.645 -0.1010 1.3594 -0.0795 +28462TIP3 OH240008 10.158 4.755 3.870 -0.4109 -0.2422 -0.1817 +28462TIP3 H140009 10.251 4.753 3.845 -0.9798 -2.0206 -2.5564 +28462TIP3 H240010 10.129 4.843 3.846 0.6604 0.3497 0.6273 +28463TIP3 OH240011 6.503 5.620 21.224 -0.2419 -0.2030 0.2423 +28463TIP3 H140012 6.578 5.679 21.234 0.0484 -0.5180 -0.0005 +28463TIP3 H240013 6.426 5.674 21.237 0.0586 -0.1794 2.0809 +28464TIP3 OH240014 9.107 4.288 2.280 0.0734 -0.0601 0.2946 +28464TIP3 H140015 9.077 4.248 2.199 0.7442 -1.2300 0.5992 +28464TIP3 H240016 9.027 4.306 2.329 -0.2630 -0.7689 0.0195 +28465TIP3 OH240017 6.047 8.749 21.344 -0.0874 -0.3712 0.0218 +28465TIP3 H140018 6.045 8.761 21.439 1.1112 -1.6062 0.2323 +28465TIP3 H240019 6.025 8.835 21.308 -0.5801 0.1035 1.4125 +28466TIP3 OH240020 1.637 4.549 1.110 0.2603 -0.0978 0.4243 +28466TIP3 H140021 1.708 4.613 1.097 0.9132 -0.2060 2.8774 +28466TIP3 H240022 1.563 4.602 1.140 0.2899 -0.3039 0.8690 +28467TIP3 OH240023 1.325 3.797 18.568 0.1736 0.0110 -0.1379 +28467TIP3 H140024 1.307 3.794 18.474 1.2338 -1.6728 -0.3302 +28467TIP3 H240025 1.404 3.851 18.576 0.4162 -0.3161 -0.2902 +28468TIP3 OH240026 5.553 2.611 1.332 0.0760 -0.3108 0.3228 +28468TIP3 H140027 5.597 2.572 1.256 -1.3080 -0.1444 -0.6027 +28468TIP3 H240028 5.460 2.600 1.314 -0.2889 0.0354 1.8581 +28469TIP3 OH240029 8.704 9.979 1.467 0.0949 -0.2782 0.0166 +28469TIP3 H140030 8.665 9.927 1.538 -1.3774 1.0306 0.2525 +28469TIP3 H240031 8.631 10.034 1.436 1.2261 0.6221 -1.1435 +28470TIP3 OH240032 8.685 4.421 22.421 -0.4799 0.2564 -0.3444 +28470TIP3 H140033 8.735 4.501 22.436 -0.2904 0.3921 -1.6594 +28470TIP3 H240034 8.716 4.361 22.490 0.9429 0.5889 -0.6637 +28471TIP3 OH240035 9.348 4.941 3.177 0.0942 0.0447 -0.2537 +28471TIP3 H140036 9.285 4.931 3.105 0.3192 -0.0381 -0.4411 +28471TIP3 H240037 9.428 4.973 3.134 0.2808 -0.1672 -0.0623 +28472TIP3 OH240038 11.403 2.463 19.231 -0.6600 -0.3690 0.2329 +28472TIP3 H140039 11.409 2.538 19.172 0.4772 -0.6287 -0.0104 +28472TIP3 H240040 11.321 2.419 19.206 -0.5820 -0.0484 -0.6369 +28473TIP3 OH240041 11.041 5.776 3.319 1.3430 -0.3738 0.1471 +28473TIP3 H140042 11.011 5.864 3.298 -0.3458 -0.8526 0.3743 +28473TIP3 H240043 11.093 5.786 3.399 -1.0586 0.1342 1.7399 +28474TIP3 OH240044 4.357 0.002 3.408 -0.3759 0.3239 0.2046 +28474TIP3 H140045 4.277 0.026 3.455 -0.5383 2.5609 -1.0832 +28474TIP3 H240046 4.353 0.052 3.327 2.1305 0.1411 -0.1000 +28475TIP3 OH240047 9.156 1.732 22.465 -0.4340 -0.1452 -0.3355 +28475TIP3 H140048 9.186 1.720 22.555 -2.0415 0.3366 0.2972 +28475TIP3 H240049 9.094 1.661 22.450 -1.0228 0.4169 -0.6531 +28476TIP3 OH240050 6.279 5.056 1.300 -0.2963 0.0199 -0.1466 +28476TIP3 H140051 6.351 5.106 1.338 1.8332 -3.7941 1.4387 +28476TIP3 H240052 6.310 5.031 1.213 -0.8706 0.4981 -0.4980 +28477TIP3 OH240053 9.055 1.906 0.569 -0.7972 0.2333 -0.2640 +28477TIP3 H140054 9.072 1.900 0.475 -0.0443 1.0647 -0.2006 +28477TIP3 H240055 8.991 1.838 0.586 0.3147 -1.0683 -1.0889 +28478TIP3 OH240056 9.483 7.095 0.806 0.3359 0.0027 -0.0364 +28478TIP3 H140057 9.400 7.053 0.781 -0.6472 2.1774 -0.6651 +28478TIP3 H240058 9.549 7.051 0.753 -0.5384 -1.1465 -0.2185 +28479TIP3 OH240059 1.048 6.991 2.048 0.0757 0.3201 -0.1217 +28479TIP3 H140060 1.037 6.913 1.994 -0.2863 -0.5632 1.1682 +28479TIP3 H240061 0.997 6.972 2.127 1.2038 1.2186 0.8642 +28480TIP3 OH240062 0.022 1.213 4.592 0.2014 -0.1333 -0.1211 +28480TIP3 H140063 0.085 1.155 4.634 -0.5829 0.4360 1.9679 +28480TIP3 H240064 -0.064 1.177 4.614 -0.2577 0.0197 -1.5463 +28481TIP3 OH240065 5.019 4.180 18.827 0.8428 0.9559 0.0607 +28481TIP3 H140066 5.101 4.132 18.839 0.5801 0.0749 -1.4034 +28481TIP3 H240067 4.971 4.130 18.761 -1.0015 1.3249 1.0637 +28482TIP3 OH240068 0.803 2.427 3.023 0.0281 0.0994 -0.3302 +28482TIP3 H140069 0.816 2.465 3.110 -2.6140 -1.1840 0.7103 +28482TIP3 H240070 0.759 2.496 2.973 -1.8287 -0.4132 0.5453 +28483TIP3 OH240071 4.439 2.367 19.090 -0.1053 0.5165 0.3633 +28483TIP3 H140072 4.376 2.340 19.023 -0.2773 -1.6582 1.3156 +28483TIP3 H240073 4.500 2.294 19.098 2.6801 2.5650 -0.5559 +28484TIP3 OH240074 1.552 9.787 21.753 0.0553 0.2664 0.9885 +28484TIP3 H140075 1.645 9.797 21.732 -0.2840 0.7354 -0.3830 +28484TIP3 H240076 1.547 9.806 21.847 1.2629 0.7898 0.9700 +28485TIP3 OH240077 10.941 9.599 0.214 1.2717 -0.1005 0.5861 +28485TIP3 H140078 10.990 9.589 0.133 0.1161 0.2338 -0.1755 +28485TIP3 H240079 10.919 9.692 0.218 -0.3232 -0.4405 0.2831 +28486TIP3 OH240080 4.087 5.439 2.972 0.0092 -0.2626 -0.4525 +28486TIP3 H140081 4.157 5.421 3.035 0.3107 0.7935 -0.4652 +28486TIP3 H240082 4.009 5.452 3.026 0.0729 -0.2580 -0.3617 +28487TIP3 OH240083 0.459 3.480 20.248 0.4614 0.0096 -0.1570 +28487TIP3 H140084 0.402 3.545 20.207 0.7285 -0.0711 -0.6546 +28487TIP3 H240085 0.449 3.401 20.195 0.6144 -0.1702 0.0792 +28488TIP3 OH240086 0.879 4.656 20.209 0.2247 0.4724 -0.2835 +28488TIP3 H140087 0.973 4.658 20.193 0.2336 -0.7385 -0.4448 +28488TIP3 H240088 0.861 4.567 20.239 -0.8045 0.8197 0.1868 +28489TIP3 OH240089 4.215 4.559 22.142 -0.3825 0.5666 -0.2714 +28489TIP3 H140090 4.176 4.608 22.214 -1.5664 0.5142 -0.8688 +28489TIP3 H240091 4.279 4.501 22.185 -0.0871 1.4960 0.5880 +28490TIP3 OH240092 9.137 3.457 19.827 0.2364 -0.1186 0.0858 +28490TIP3 H140093 9.159 3.549 19.815 1.6452 -0.5088 -0.4716 +28490TIP3 H240094 9.132 3.421 19.738 -0.1332 -0.6271 0.3041 +28491TIP3 OH240095 4.717 5.189 1.748 -0.0505 0.2644 -0.2773 +28491TIP3 H140096 4.771 5.268 1.742 -0.4477 0.7017 1.3957 +28491TIP3 H240097 4.763 5.124 1.695 1.4365 0.9929 0.0795 +28492TIP3 OH240098 7.648 8.279 21.304 0.6346 -0.0666 -0.9328 +28492TIP3 H140099 7.739 8.270 21.334 0.0640 1.8403 1.7358 +28492TIP3 H240100 7.610 8.192 21.318 1.4061 -0.2027 0.5276 +28493TIP3 OH240101 0.535 10.447 20.490 -0.4862 0.5639 -0.1089 +28493TIP3 H140102 0.442 10.426 20.501 -0.2978 -0.4662 -0.4362 +28493TIP3 H240103 0.579 10.400 20.560 -0.1297 0.4473 -0.4071 +28494TIP3 OH240104 2.603 10.239 2.866 -0.1246 -0.6382 0.0975 +28494TIP3 H140105 2.577 10.147 2.856 0.8905 -0.9976 0.5742 +28494TIP3 H240106 2.543 10.288 2.809 -0.7403 -1.5822 -0.0868 +28495TIP3 OH240107 4.005 0.166 19.216 0.3740 0.5654 0.1238 +28495TIP3 H140108 4.022 0.166 19.121 -0.6573 3.2107 -0.1465 +28495TIP3 H240109 4.058 0.093 19.249 1.3007 -0.0291 -2.3816 +28496TIP3 OH240110 9.604 1.381 19.080 0.2850 0.1337 0.0755 +28496TIP3 H140111 9.658 1.433 19.021 -0.3629 -0.9743 -1.5749 +28496TIP3 H240112 9.519 1.373 19.035 -0.9561 0.9526 2.1091 +28497TIP3 OH240113 9.885 4.456 4.619 -0.3454 0.0140 -0.6481 +28497TIP3 H140114 9.963 4.478 4.568 -0.3891 -0.1999 -0.8079 +28497TIP3 H240115 9.920 4.413 4.698 -0.3719 -1.8239 -1.5941 +28498TIP3 OH240116 7.155 6.868 3.493 0.2030 -0.1096 0.3608 +28498TIP3 H140117 7.067 6.906 3.492 0.4466 0.5106 -1.5231 +28498TIP3 H240118 7.148 6.793 3.552 -1.3785 0.3802 0.8500 +28499TIP3 OH240119 1.038 1.821 2.733 0.1636 0.3755 0.0593 +28499TIP3 H140120 1.114 1.780 2.692 1.2099 0.1712 2.1389 +28499TIP3 H240121 0.969 1.813 2.666 1.4985 -0.8721 -1.2521 +28500TIP3 OH240122 4.083 9.185 21.723 -0.0044 0.4112 0.2031 +28500TIP3 H140123 4.076 9.183 21.628 0.9347 -0.4915 0.1355 +28500TIP3 H240124 4.018 9.123 21.754 -1.7434 2.1634 0.2900 +28501TIP3 OH240125 6.337 7.996 19.815 -0.5337 -0.3940 0.3571 +28501TIP3 H140126 6.421 7.950 19.823 -0.9823 -1.5975 -1.2478 +28501TIP3 H240127 6.273 7.937 19.855 -0.5891 0.7407 2.0259 +28502TIP3 OH240128 11.290 11.037 1.481 -0.0964 0.2313 0.4064 +28502TIP3 H140129 11.284 11.058 1.388 -1.4313 0.6553 0.5688 +28502TIP3 H240130 11.212 11.076 1.520 0.0860 -0.5316 1.5978 +28503TIP3 OH240131 1.816 0.945 1.049 0.8495 -0.4239 -0.2068 +28503TIP3 H140132 1.774 0.872 1.094 0.1691 -0.7245 -1.2856 +28503TIP3 H240133 1.744 0.994 1.010 1.3743 0.2317 -0.3834 +28504TIP3 OH240134 6.155 4.658 0.304 0.0205 0.3633 0.0921 +28504TIP3 H140135 6.129 4.575 0.264 -1.8899 0.4826 0.9702 +28504TIP3 H240136 6.219 4.633 0.370 0.6179 -0.2197 -0.6848 +28505TIP3 OH240137 1.648 6.301 2.851 -0.3891 0.1972 0.6163 +28505TIP3 H140138 1.557 6.301 2.879 -0.5156 -0.2880 0.2169 +28505TIP3 H240139 1.643 6.297 2.755 0.0569 -0.4205 0.6176 +28506TIP3 OH240140 5.524 2.111 0.800 0.3516 0.0992 0.5207 +28506TIP3 H140141 5.528 2.206 0.791 0.4874 -0.0935 -2.5121 +28506TIP3 H240142 5.592 2.079 0.741 -0.6990 -1.9115 0.3110 +28507TIP3 OH240143 11.415 1.500 1.268 -0.3094 -0.8232 0.1379 +28507TIP3 H140144 11.474 1.446 1.216 0.1158 -0.1733 -0.0667 +28507TIP3 H240145 11.335 1.448 1.275 0.0883 -1.4705 -0.0593 +28508TIP3 OH240146 4.366 5.983 1.121 0.7113 -0.5139 -0.0582 +28508TIP3 H140147 4.369 5.995 1.026 -0.3639 -2.6767 -0.4312 +28508TIP3 H240148 4.274 5.995 1.144 1.0173 0.3037 0.7804 +28509TIP3 OH240149 5.152 6.747 1.119 -0.2844 0.1480 0.0713 +28509TIP3 H140150 5.086 6.678 1.126 0.1031 -0.4799 -1.8263 +28509TIP3 H240151 5.109 6.826 1.151 -1.1384 -0.7206 1.1347 +28510TIP3 OH240152 0.362 8.480 3.225 -0.1858 -0.0342 -0.1042 +28510TIP3 H140153 0.285 8.512 3.180 -0.3371 0.8920 0.7724 +28510TIP3 H240154 0.432 8.542 3.202 -0.4102 0.8107 1.3659 +28511TIP3 OH240155 3.425 2.134 21.195 -0.3135 0.1919 -0.0672 +28511TIP3 H140156 3.473 2.159 21.274 0.9661 -1.1512 -0.3788 +28511TIP3 H240157 3.366 2.208 21.178 0.4724 1.1649 1.2644 +28512TIP3 OH240158 1.943 2.051 21.314 0.3199 0.7740 0.0574 +28512TIP3 H140159 1.926 1.978 21.255 -1.0494 0.1606 1.1730 +28512TIP3 H240160 2.024 2.026 21.360 -0.2658 -0.1610 0.6015 +28513TIP3 OH240161 7.510 6.082 2.417 0.3932 0.0066 -0.1202 +28513TIP3 H140162 7.544 6.166 2.448 -0.6796 -0.0303 1.2229 +28513TIP3 H240163 7.544 6.074 2.328 0.8641 1.6575 -0.1194 +28514TIP3 OH240164 1.299 0.248 2.232 0.1256 0.2452 -0.0051 +28514TIP3 H140165 1.394 0.245 2.245 0.0088 0.7169 1.0111 +28514TIP3 H240166 1.280 0.340 2.216 -0.2790 0.3084 0.7990 +28515TIP3 OH240167 10.943 4.800 2.259 0.1251 -0.4932 -0.6055 +28515TIP3 H140168 10.920 4.746 2.183 -1.8992 -1.4691 0.6117 +28515TIP3 H240169 10.969 4.737 2.326 0.8186 0.2812 -0.1286 +28516TIP3 OH240170 0.869 8.554 1.966 0.1179 0.0128 0.2688 +28516TIP3 H140171 0.854 8.624 2.029 0.3526 1.7591 -1.5094 +28516TIP3 H240172 0.959 8.525 1.983 -0.2444 -0.4367 1.5234 +28517TIP3 OH240173 5.198 3.065 19.336 0.0135 -0.2858 -0.0822 +28517TIP3 H140174 5.175 3.158 19.338 -0.5159 -0.4222 0.9526 +28517TIP3 H240175 5.151 3.027 19.410 1.4041 -1.0996 0.4354 +28518TIP3 OH240176 0.267 7.858 1.961 -0.1943 0.0963 0.4074 +28518TIP3 H140177 0.280 7.882 1.869 0.6649 1.2032 0.7974 +28518TIP3 H240178 0.349 7.818 1.987 -0.6182 -0.6906 0.5701 +28519TIP3 OH240179 9.352 1.631 21.208 0.1209 0.0143 0.1612 +28519TIP3 H140180 9.400 1.712 21.187 2.3061 -0.6064 2.2751 +28519TIP3 H240181 9.260 1.657 21.206 0.6287 1.9741 -1.3879 +28520TIP3 OH240182 8.962 5.184 19.685 0.1669 0.1385 -0.4723 +28520TIP3 H140183 8.937 5.165 19.775 -1.4640 0.8127 -0.7515 +28520TIP3 H240184 9.053 5.213 19.691 0.2064 -0.2011 0.8978 +28521TIP3 OH240185 4.834 10.586 22.346 0.0213 -0.2494 -0.4847 +28521TIP3 H140186 4.743 10.562 22.364 0.1544 -1.2957 -1.1430 +28521TIP3 H240187 4.881 10.562 22.426 -0.1148 -0.6746 -0.5308 +28522TIP3 OH240188 2.821 6.424 21.686 0.1809 -0.0080 0.0284 +28522TIP3 H140189 2.735 6.385 21.678 -0.1487 0.4785 0.9796 +28522TIP3 H240190 2.871 6.362 21.739 0.1698 0.0629 0.1249 +28523TIP3 OH240191 9.984 9.079 20.919 -0.5767 0.2067 -0.0790 +28523TIP3 H140192 9.900 9.071 20.966 -0.9122 -1.1305 -0.8523 +28523TIP3 H240193 9.972 9.026 20.840 1.3308 -0.8475 0.2861 +28524TIP3 OH240194 7.691 9.639 1.722 0.1994 0.0386 0.3728 +28524TIP3 H140195 7.714 9.725 1.688 0.1599 0.4092 1.2550 +28524TIP3 H240196 7.638 9.598 1.653 1.6718 0.0180 -0.7999 +28525TIP3 OH240197 1.924 4.952 3.129 -0.5373 -0.7781 0.2376 +28525TIP3 H140198 1.921 4.962 3.033 -1.1048 -1.8771 0.1250 +28525TIP3 H240199 1.842 4.991 3.159 -1.0482 -1.7385 0.1289 +28526TIP3 OH240200 5.246 0.283 0.848 -0.2575 -0.1979 0.2340 +28526TIP3 H140201 5.267 0.340 0.774 0.9181 -0.4037 0.3776 +28526TIP3 H240202 5.155 0.257 0.834 -0.7401 1.4741 0.0254 +28527TIP3 OH240203 10.125 9.115 3.181 0.4560 -0.0628 -0.9215 +28527TIP3 H140204 10.207 9.162 3.164 0.6830 -0.7288 -1.7483 +28527TIP3 H240205 10.153 9.034 3.224 0.1131 0.2655 -0.0377 +28528TIP3 OH240206 6.373 10.757 20.469 0.2083 -0.3154 0.1902 +28528TIP3 H140207 6.434 10.697 20.511 -0.0413 -1.5989 -1.1806 +28528TIP3 H240208 6.359 10.827 20.533 0.5568 -1.6902 1.8247 +28529TIP3 OH240209 0.132 10.373 2.982 -0.4082 0.1819 -0.4109 +28529TIP3 H140210 0.124 10.285 2.945 1.9596 1.2658 -4.0950 +28529TIP3 H240211 0.050 10.417 2.960 -0.4523 -0.2962 -1.2514 +28530TIP3 OH240212 6.953 2.536 1.323 -0.4636 -0.1299 0.1529 +28530TIP3 H140213 6.975 2.485 1.401 1.4250 0.1402 -0.1619 +28530TIP3 H240214 6.996 2.620 1.336 1.5963 -0.7540 -2.0167 +28531TIP3 OH240215 9.921 7.254 20.634 0.4831 -0.3687 0.3152 +28531TIP3 H140216 9.992 7.267 20.571 0.8964 -2.0123 0.3771 +28531TIP3 H240217 9.960 7.198 20.702 -0.6864 -0.7306 0.7046 +28532TIP3 OH240218 10.535 11.497 21.422 0.0967 -0.0039 0.5843 +28532TIP3 H140219 10.611 11.471 21.370 -1.0441 -2.4100 0.0143 +28532TIP3 H240220 10.464 11.508 21.359 -0.6169 -0.1060 1.3516 +28533TIP3 OH240221 6.022 3.932 19.046 0.4211 -0.0190 -0.1100 +28533TIP3 H140222 6.007 3.875 19.121 0.8026 0.6144 0.4573 +28533TIP3 H240223 5.936 3.969 19.027 -0.2171 -2.0876 -1.5961 +28534TIP3 OH240224 2.552 3.019 19.415 0.1862 -0.3371 -0.0778 +28534TIP3 H140225 2.502 2.947 19.454 0.8069 -0.9697 -0.4235 +28534TIP3 H240226 2.590 2.981 19.336 0.0315 0.5517 -0.5886 +28535TIP3 OH240227 0.081 2.495 22.451 -0.8462 0.3390 0.0930 +28535TIP3 H140228 0.131 2.420 22.484 0.5251 0.4555 -1.5515 +28535TIP3 H240229 0.133 2.571 22.474 -1.2356 0.6363 0.0089 +28536TIP3 OH240230 7.041 5.915 3.029 0.1910 0.1984 0.0815 +28536TIP3 H140231 7.012 5.966 3.105 0.8608 -0.1536 0.5888 +28536TIP3 H240232 7.065 5.830 3.065 -0.6605 -0.3992 -0.7181 +28537TIP3 OH240233 1.207 4.874 0.099 -0.0622 -1.0037 0.6052 +28537TIP3 H140234 1.143 4.848 0.164 -1.3408 1.1731 0.3027 +28537TIP3 H240235 1.292 4.857 0.140 -0.8023 0.6732 3.0813 +28538TIP3 OH240236 2.866 2.239 3.501 0.3382 -0.3690 -0.1797 +28538TIP3 H140237 2.911 2.155 3.490 -0.6187 -1.2472 1.9327 +28538TIP3 H240238 2.917 2.285 3.568 -0.8392 -0.6097 0.9159 +28539TIP3 OH240239 7.737 8.348 1.336 0.8247 -0.1735 0.2732 +28539TIP3 H140240 7.667 8.401 1.375 1.3665 -0.5726 1.8438 +28539TIP3 H240241 7.797 8.413 1.299 0.8147 0.2783 1.0193 +28540TIP3 OH240242 6.715 10.594 20.935 0.1668 -0.1212 0.0198 +28540TIP3 H140243 6.769 10.634 21.003 -0.3350 1.0080 -0.2365 +28540TIP3 H240244 6.683 10.667 20.883 0.8834 -0.9649 -1.7091 +28541TIP3 OH240245 8.674 8.427 3.508 -0.0049 0.0246 -0.4017 +28541TIP3 H140246 8.759 8.392 3.535 0.4728 0.4529 -1.3238 +28541TIP3 H240247 8.611 8.363 3.541 0.6390 -0.1372 0.5749 +28542TIP3 OH240248 1.764 0.148 2.785 0.1435 -0.9406 0.3579 +28542TIP3 H140249 1.825 0.219 2.807 -1.1854 0.8044 -1.2155 +28542TIP3 H240250 1.805 0.104 2.710 -0.9686 1.0496 -1.5541 +28543TIP3 OH240251 0.514 9.504 0.865 -0.5685 -0.1091 -0.7847 +28543TIP3 H140252 0.463 9.480 0.788 -1.4803 -2.3848 0.4385 +28543TIP3 H240253 0.449 9.516 0.934 0.4042 -0.9985 0.3269 +28544TIP3 OH240254 8.821 9.057 0.361 -0.0228 -0.1248 -0.2533 +28544TIP3 H140255 8.786 9.136 0.319 -1.3716 -0.6226 -0.1253 +28544TIP3 H240256 8.775 9.053 0.445 0.2642 -0.8665 -0.1290 +28545TIP3 OH240257 0.266 2.077 2.735 0.6983 -0.5073 0.5873 +28545TIP3 H140258 0.285 1.987 2.761 1.1883 -0.2798 1.0306 +28545TIP3 H240259 0.172 2.087 2.749 0.6215 -0.9762 0.4381 +28546TIP3 OH240260 8.143 8.381 4.651 0.2168 -0.1052 -0.5486 +28546TIP3 H140261 8.227 8.417 4.622 -0.0216 1.5232 0.5847 +28546TIP3 H240262 8.079 8.418 4.591 0.0219 1.1034 0.3525 +28547TIP3 OH240263 1.362 2.821 21.537 -0.6391 -0.0016 -0.3577 +28547TIP3 H140264 1.294 2.887 21.548 -0.8259 -0.3052 0.4640 +28547TIP3 H240265 1.443 2.871 21.527 -0.7043 0.3747 0.7567 +28548TIP3 OH240266 3.396 4.142 22.490 -0.7218 0.2976 0.4116 +28548TIP3 H140267 3.341 4.099 22.555 -2.8496 1.4507 -0.4962 +28548TIP3 H240268 3.358 4.116 22.406 1.5446 -0.6290 -0.3941 +28549TIP3 OH240269 11.168 5.926 20.916 0.3320 0.3596 -0.4366 +28549TIP3 H140270 11.132 5.837 20.914 1.4685 -0.1923 1.2899 +28549TIP3 H240271 11.214 5.935 20.832 1.7757 -1.4074 0.1150 +28550TIP3 OH240272 1.497 8.893 20.059 -0.3047 0.5989 -0.6581 +28550TIP3 H140273 1.502 8.807 20.017 -1.5279 0.9071 -1.5090 +28550TIP3 H240274 1.546 8.951 20.000 1.6087 0.3011 0.5553 +28551TIP3 OH240275 11.271 10.579 3.143 -0.7007 -0.4046 -0.1484 +28551TIP3 H140276 11.190 10.595 3.096 -0.5418 -1.3840 -0.7751 +28551TIP3 H240277 11.309 10.666 3.156 -1.6275 0.0191 -0.2351 +28552TIP3 OH240278 9.862 1.446 21.611 0.2361 0.2143 -0.0553 +28552TIP3 H140279 9.931 1.395 21.654 0.9099 1.9270 1.0159 +28552TIP3 H240280 9.795 1.457 21.679 -1.4085 -1.8465 -1.2216 +28553TIP3 OH240281 9.910 2.392 0.589 0.2583 -0.3653 -0.0624 +28553TIP3 H140282 9.983 2.357 0.539 1.0296 1.0765 0.0204 +28553TIP3 H240283 9.949 2.455 0.649 -1.1474 1.3125 -0.8099 +28554TIP3 OH240284 2.705 5.107 22.213 -0.3515 0.1140 0.4206 +28554TIP3 H140285 2.704 5.014 22.234 -0.3978 0.5026 2.2960 +28554TIP3 H240286 2.656 5.149 22.284 -0.2990 1.5821 -0.3573 +28555TIP3 OH240287 8.660 3.512 21.587 0.5015 -0.2418 0.1007 +28555TIP3 H140288 8.682 3.579 21.651 2.1276 0.2722 -0.9481 +28555TIP3 H240289 8.571 3.486 21.610 0.3254 1.3129 1.3578 +28556TIP3 OH240290 0.042 1.309 1.200 0.0867 0.5547 0.5311 +28556TIP3 H140291 0.038 1.219 1.234 1.4205 -0.6105 -2.1077 +28556TIP3 H240292 0.108 1.352 1.255 0.1204 -0.3546 1.2272 +28557TIP3 OH240293 4.312 8.734 2.686 -0.2182 0.2539 -0.1473 +28557TIP3 H140294 4.265 8.746 2.769 -0.2941 1.4893 -0.3611 +28557TIP3 H240295 4.320 8.639 2.678 -0.0867 0.1087 1.3392 +28558TIP3 OH240296 7.012 6.506 3.434 0.1691 0.2989 -0.3598 +28558TIP3 H140297 6.924 6.543 3.425 -0.3249 -0.5847 0.5787 +28558TIP3 H240298 7.070 6.574 3.400 -0.6605 2.0681 1.5648 +28559TIP3 OH240299 7.538 4.151 0.651 -0.1599 0.9478 0.0274 +28559TIP3 H140300 7.453 4.189 0.676 -1.2062 -0.2942 -1.4152 +28559TIP3 H240301 7.562 4.196 0.570 0.3320 0.9567 0.1752 +28560TIP3 OH240302 6.258 4.758 21.451 -0.4685 0.0752 -0.3182 +28560TIP3 H140303 6.306 4.822 21.504 1.0115 -1.1486 -0.1014 +28560TIP3 H240304 6.185 4.807 21.413 0.0437 1.6302 0.6430 +28561TIP3 OH240305 10.506 6.936 1.350 0.6767 -0.4456 0.1848 +28561TIP3 H140306 10.412 6.942 1.365 0.6570 -0.8060 0.2288 +28561TIP3 H240307 10.516 6.952 1.256 0.3233 -2.6149 -0.2868 +28562TIP3 OH240308 11.372 5.374 2.245 -0.4918 -0.1630 0.3340 +28562TIP3 H140309 11.418 5.293 2.264 0.7154 0.4337 0.0710 +28562TIP3 H240310 11.310 5.385 2.317 -1.5430 -1.9240 -0.2549 +28563TIP3 OH240311 4.569 6.658 20.749 -0.2214 0.5645 0.4441 +28563TIP3 H140312 4.545 6.565 20.750 1.6698 -0.0579 -1.6867 +28563TIP3 H240313 4.642 6.665 20.811 -0.1391 0.5516 0.3506 +28564TIP3 OH240314 4.165 3.389 21.869 0.2489 0.0960 -0.3300 +28564TIP3 H140315 4.076 3.418 21.846 -0.8127 -3.2347 -0.9909 +28564TIP3 H240316 4.205 3.366 21.785 1.0336 -0.2642 0.1337 +28565TIP3 OH240317 9.025 6.140 22.389 0.4458 0.4490 -0.1507 +28565TIP3 H140318 8.951 6.181 22.344 -1.3010 -2.8715 -0.6223 +28565TIP3 H240319 9.068 6.087 22.321 1.2462 -0.1882 0.8283 +28566TIP3 OH240320 8.836 0.860 0.453 0.2983 0.1521 -0.2204 +28566TIP3 H140321 8.853 0.953 0.435 -1.7595 0.0744 -3.3194 +28566TIP3 H240322 8.919 0.816 0.437 1.1584 1.3391 0.7549 +28567TIP3 OH240323 9.930 11.039 21.897 0.3429 -0.6551 0.0792 +28567TIP3 H140324 9.866 11.098 21.937 -0.6446 -0.4276 -1.7619 +28567TIP3 H240325 10.010 11.054 21.948 -0.5905 0.3384 1.3195 +28568TIP3 OH240326 1.389 5.474 1.218 0.0979 -0.1509 0.1047 +28568TIP3 H140327 1.351 5.507 1.136 -0.3686 -0.4347 0.2000 +28568TIP3 H240328 1.465 5.423 1.190 -0.5087 -0.9024 -0.2260 +28569TIP3 OH240329 4.644 7.287 20.719 0.6316 0.0413 -0.3653 +28569TIP3 H140330 4.551 7.285 20.694 0.6027 0.4325 -0.2937 +28569TIP3 H240331 4.687 7.332 20.646 0.7188 0.1417 -0.2513 +28570TIP3 OH240332 6.728 3.391 0.947 -0.4515 -0.3740 -0.7028 +28570TIP3 H140333 6.658 3.335 0.913 0.9136 -1.2470 -2.2266 +28570TIP3 H240334 6.700 3.480 0.925 -2.6222 -0.3569 1.7056 +28571TIP3 OH240335 4.281 0.131 20.095 -0.1197 -0.1871 0.1572 +28571TIP3 H140336 4.195 0.110 20.058 -0.0939 0.7526 -0.4933 +28571TIP3 H240337 4.314 0.049 20.130 -1.5800 -0.4350 1.0360 +28572TIP3 OH240338 0.108 4.336 21.386 -0.1137 -0.2269 0.0191 +28572TIP3 H140339 0.015 4.342 21.409 0.3754 -2.0647 3.0908 +28572TIP3 H240340 0.152 4.390 21.451 1.0286 0.3830 -1.2248 +28573TIP3 OH240341 0.959 6.032 21.935 0.0551 -0.7793 0.1705 +28573TIP3 H140342 1.011 6.035 22.015 -0.6220 -1.0916 0.6401 +28573TIP3 H240343 0.884 5.977 21.958 -0.1818 -0.8154 -0.6614 +28574TIP3 OH240344 8.769 2.730 2.620 0.3240 0.2295 -0.1546 +28574TIP3 H140345 8.691 2.786 2.626 -0.5148 -0.9086 -0.1694 +28574TIP3 H240346 8.780 2.695 2.708 0.3570 -0.2073 -0.3305 +28575TIP3 OH240347 5.397 5.975 21.096 -0.0840 -0.4218 0.3561 +28575TIP3 H140348 5.337 5.904 21.073 0.0425 -1.1807 2.1777 +28575TIP3 H240349 5.378 6.044 21.033 0.4277 -2.3679 -2.1177 +28576TIP3 OH240350 10.730 2.945 2.134 0.8383 -0.8098 0.0368 +28576TIP3 H140351 10.802 2.953 2.197 0.0477 0.3240 0.8443 +28576TIP3 H240352 10.744 3.018 2.073 -0.1155 -0.0083 0.7472 +28577TIP3 OH240353 11.215 5.000 3.574 -0.1944 0.5261 0.1418 +28577TIP3 H140354 11.280 5.060 3.537 -0.8917 1.4283 0.3467 +28577TIP3 H240355 11.147 5.057 3.611 -0.1877 -0.3710 1.6156 +28578TIP3 OH240356 2.051 11.340 21.404 -0.6904 -0.4662 0.3173 +28578TIP3 H140357 1.957 11.360 21.399 -0.5402 0.0385 -0.9624 +28578TIP3 H240358 2.077 11.371 21.491 -0.7121 4.2021 -1.0501 +28579TIP3 OH240359 8.901 5.591 0.906 -0.5767 0.1625 -0.0068 +28579TIP3 H140360 8.914 5.598 1.000 -0.8850 0.8553 -0.0030 +28579TIP3 H240361 8.822 5.538 0.896 0.1202 -0.9188 0.0793 +28580TIP3 OH240362 0.109 6.980 0.535 0.2842 0.1930 0.3473 +28580TIP3 H140363 0.138 6.919 0.603 0.8176 0.2030 0.1370 +28580TIP3 H240364 0.179 6.976 0.469 0.4262 1.1985 0.4307 +28581TIP3 OH240365 2.951 11.133 20.662 0.5361 -0.1320 -0.2479 +28581TIP3 H140366 2.955 11.131 20.566 2.2644 0.1373 -0.2078 +28581TIP3 H240367 3.043 11.130 20.690 0.0174 -1.8611 1.4584 +28582TIP3 OH240368 10.931 7.563 0.472 0.6491 0.4183 -0.4101 +28582TIP3 H140369 10.879 7.592 0.547 1.7969 1.7723 -0.1033 +28582TIP3 H240370 10.923 7.467 0.474 -2.0856 0.5463 -0.6058 +28583TIP3 OH240371 11.384 3.614 2.572 -0.2250 -0.4486 0.2489 +28583TIP3 H140372 11.400 3.648 2.660 1.0247 -1.8475 0.6272 +28583TIP3 H240373 11.416 3.523 2.576 1.4132 -0.0695 -2.0808 +28584TIP3 OH240374 7.142 7.258 2.116 0.0927 1.0714 -0.0106 +28584TIP3 H140375 7.200 7.331 2.098 -0.2084 1.2735 -0.1650 +28584TIP3 H240376 7.121 7.221 2.031 1.1249 0.1100 0.1343 +28585TIP3 OH240377 7.812 0.986 2.426 -0.3009 0.8388 -0.5021 +28585TIP3 H140378 7.740 1.004 2.366 -0.1441 1.1851 -0.5850 +28585TIP3 H240379 7.770 0.950 2.504 -0.4030 -1.2237 -1.4177 +28586TIP3 OH240380 9.493 0.719 1.697 -0.1414 -0.2474 0.3708 +28586TIP3 H140381 9.520 0.811 1.702 -0.0764 -0.3092 1.4277 +28586TIP3 H240382 9.504 0.687 1.786 -0.2341 -1.2675 0.0207 +28587TIP3 OH240383 9.537 3.978 3.793 0.5495 0.1866 0.2883 +28587TIP3 H140384 9.532 3.883 3.798 -2.3186 0.3086 1.7099 +28587TIP3 H240385 9.552 4.006 3.884 2.7883 1.1029 -0.3037 +28588TIP3 OH240386 2.104 11.278 2.700 -0.5123 -0.0607 0.5990 +28588TIP3 H140387 2.109 11.247 2.610 1.0721 -1.3811 1.0778 +28588TIP3 H240388 2.069 11.367 2.693 -1.1218 -0.4059 -1.2364 +28589TIP3 OH240389 7.389 9.169 2.246 0.1980 0.1903 0.2954 +28589TIP3 H140390 7.420 9.079 2.248 -0.3087 0.0063 0.0531 +28589TIP3 H240391 7.442 9.211 2.178 -1.6412 -0.7320 -1.8636 +28590TIP3 OH240392 11.225 3.744 19.526 0.0657 0.6916 0.0617 +28590TIP3 H140393 11.266 3.736 19.612 1.2457 1.9857 -0.3372 +28590TIP3 H240394 11.151 3.803 19.541 0.7445 1.5678 0.0694 +28591TIP3 OH240395 11.574 5.692 2.367 -0.2530 -0.1937 -0.1480 +28591TIP3 H140396 11.610 5.668 2.281 0.4549 1.8893 -0.4834 +28591TIP3 H240397 11.511 5.622 2.386 1.8035 -2.4107 -0.8872 +28592TIP3 OH240398 9.246 11.213 19.284 0.5920 0.3562 -0.4906 +28592TIP3 H140399 9.307 11.238 19.214 0.0948 -0.9537 -1.4299 +28592TIP3 H240400 9.300 11.212 19.363 1.5391 0.3290 -1.1221 +28593TIP3 OH240401 1.186 0.682 1.475 0.2352 -0.5870 0.2036 +28593TIP3 H140402 1.143 0.767 1.483 1.4502 -0.0250 1.0252 +28593TIP3 H240403 1.183 0.662 1.381 0.8137 0.8341 -0.1298 +28594TIP3 OH240404 10.880 2.422 4.111 0.3671 -0.2182 0.3487 +28594TIP3 H140405 10.940 2.425 4.185 0.4549 -0.3769 0.2845 +28594TIP3 H240406 10.918 2.357 4.052 -0.9211 -1.8337 1.2139 +28595TIP3 OH240407 6.006 3.805 19.409 -0.2683 -0.0378 -0.0023 +28595TIP3 H140408 5.956 3.756 19.474 -2.2140 0.7919 -0.7832 +28595TIP3 H240409 5.955 3.796 19.328 1.0664 0.5493 -0.9485 +28596TIP3 OH240410 7.370 8.027 21.132 -0.2728 0.3599 0.1551 +28596TIP3 H140411 7.285 7.989 21.110 -1.0461 2.4313 -0.7156 +28596TIP3 H240412 7.356 8.073 21.215 0.2271 0.0577 0.4142 +28597TIP3 OH240413 1.073 6.852 19.841 -0.3068 -0.6359 -0.4692 +28597TIP3 H140414 1.073 6.785 19.773 0.7718 -1.1031 -0.0314 +28597TIP3 H240415 1.160 6.847 19.880 0.5393 2.2828 -1.6479 +28598TIP3 OH240416 6.935 3.608 0.550 -0.1401 0.3003 0.5527 +28598TIP3 H140417 6.917 3.670 0.620 0.4182 0.4484 0.5690 +28598TIP3 H240418 7.019 3.637 0.513 0.9142 -1.2956 1.5386 +28599TIP3 OH240419 10.389 0.342 2.400 0.3564 0.2138 -0.7654 +28599TIP3 H140420 10.444 0.337 2.321 0.4621 -3.2239 -0.6181 +28599TIP3 H240421 10.318 0.281 2.383 -0.6525 0.8158 1.0972 +28600TIP3 OH240422 -0.017 4.835 19.705 -0.2300 0.1135 0.0047 +28600TIP3 H140423 -0.025 4.910 19.647 -1.2665 -0.0692 -0.1191 +28600TIP3 H240424 0.044 4.776 19.660 2.8205 1.9920 1.3789 +28601TIP3 OH240425 0.180 1.348 21.480 0.7269 0.3568 -0.3844 +28601TIP3 H140426 0.171 1.304 21.564 0.0902 -1.5485 -1.3994 +28601TIP3 H240427 0.256 1.405 21.491 0.5628 0.2844 1.5157 +28602TIP3 OH240428 6.855 7.750 21.607 -0.0162 0.7471 -0.5382 +28602TIP3 H140429 6.779 7.803 21.631 -1.3412 -0.8471 -1.0827 +28602TIP3 H240430 6.875 7.700 21.686 -0.5245 0.0185 -0.8653 +28603TIP3 OH240431 3.202 7.108 1.661 0.4751 -0.0667 -0.0757 +28603TIP3 H140432 3.186 7.063 1.744 0.9607 1.7085 1.0507 +28603TIP3 H240433 3.151 7.189 1.668 -0.7350 -0.5621 -2.2054 +28604TIP3 OH240434 8.029 4.564 1.444 0.1025 -0.0212 0.0139 +28604TIP3 H140435 8.076 4.588 1.524 -0.4941 -1.3475 0.8086 +28604TIP3 H240436 8.055 4.473 1.428 0.6021 0.3688 -1.6162 +28605TIP3 OH240437 1.749 5.845 2.703 0.1438 0.0586 -0.6994 +28605TIP3 H140438 1.825 5.888 2.744 -0.9451 2.8511 -1.3995 +28605TIP3 H240439 1.676 5.864 2.763 -0.8254 1.4015 -2.2220 +28606TIP3 OH240440 7.884 5.147 1.720 -0.0355 -0.0933 -0.0211 +28606TIP3 H140441 7.914 5.230 1.757 0.3801 0.5427 -1.6851 +28606TIP3 H240442 7.854 5.169 1.632 -2.1777 -1.3252 0.3278 +28607TIP3 OH240443 10.542 4.970 3.740 -0.1673 -0.9399 -0.7115 +28607TIP3 H140444 10.556 5.037 3.808 -1.0463 1.4837 -2.7432 +28607TIP3 H240445 10.585 4.892 3.774 0.0988 0.3512 2.2629 +28608TIP3 OH240446 6.583 1.909 2.360 -0.1815 0.3880 0.0447 +28608TIP3 H140447 6.556 1.840 2.299 0.2968 -0.5450 0.8531 +28608TIP3 H240448 6.580 1.867 2.446 3.6253 0.2064 0.2498 +28609TIP3 OH240449 5.753 0.305 22.024 0.3487 0.4742 0.0645 +28609TIP3 H140450 5.741 0.336 22.114 2.1024 0.8386 0.2156 +28609TIP3 H240451 5.809 0.227 22.034 -1.3016 -0.8439 -0.5625 +28610TIP3 OH240452 6.584 8.729 1.756 0.3406 0.1702 0.2623 +28610TIP3 H140453 6.577 8.823 1.739 1.9848 0.5900 1.6109 +28610TIP3 H240454 6.589 8.689 1.669 -0.8556 1.2520 -0.3462 +28611TIP3 OH240455 5.560 7.053 1.692 0.4445 0.0398 0.1663 +28611TIP3 H140456 5.568 7.079 1.784 -0.0572 -0.6986 0.4253 +28611TIP3 H240457 5.620 6.979 1.682 2.1181 1.4460 -0.6509 +28612TIP3 OH240458 10.572 5.878 1.580 -0.0970 -0.3445 -0.0398 +28612TIP3 H140459 10.565 5.794 1.626 0.2679 -0.3314 0.0487 +28612TIP3 H240460 10.602 5.855 1.492 1.2022 -0.2343 0.3450 +28613TIP3 OH240461 1.976 8.973 21.861 0.0566 -0.4703 0.0460 +28613TIP3 H140462 1.936 9.009 21.782 -1.1168 -1.5078 0.1227 +28613TIP3 H240463 1.913 8.992 21.930 0.7471 -0.1827 0.6022 +28614TIP3 OH240464 7.903 8.564 20.472 -0.1819 0.1914 0.2445 +28614TIP3 H140465 7.905 8.591 20.563 0.2879 -0.1917 0.3495 +28614TIP3 H240466 7.896 8.645 20.422 1.2617 0.5252 0.5492 +28615TIP3 OH240467 0.832 6.620 2.556 0.8404 0.1202 0.1677 +28615TIP3 H140468 0.882 6.631 2.475 1.1829 1.4081 0.5290 +28615TIP3 H240469 0.823 6.526 2.566 1.2896 -0.0762 -1.0693 +28616TIP3 OH240470 10.302 5.762 0.047 -0.4564 0.3267 0.0515 +28616TIP3 H140471 10.313 5.712 0.127 -0.6095 2.0774 1.2276 +28616TIP3 H240472 10.216 5.736 0.014 -0.6052 -0.0534 0.7192 +28617TIP3 OH240473 10.463 7.418 2.881 0.1682 -0.3885 0.1671 +28617TIP3 H140474 10.534 7.384 2.826 -0.0931 0.3545 -0.6390 +28617TIP3 H240475 10.467 7.513 2.870 0.3534 -0.1802 1.7332 +28618TIP3 OH240476 10.333 5.461 2.177 -0.2598 0.5530 0.6623 +28618TIP3 H140477 10.400 5.450 2.245 -0.3077 1.1341 0.8090 +28618TIP3 H240478 10.380 5.500 2.103 -0.3501 0.5741 0.6158 +28619TIP3 OH240479 2.326 8.240 2.255 0.3425 -0.5350 -0.0106 +28619TIP3 H140480 2.252 8.185 2.281 -0.6808 0.5437 -0.5395 +28619TIP3 H240481 2.297 8.330 2.273 2.5351 -0.1885 2.2474 +28620TIP3 OH240482 5.875 2.509 21.121 -0.3687 -0.3206 -0.0361 +28620TIP3 H140483 5.961 2.467 21.132 -1.1343 -2.1102 -0.4748 +28620TIP3 H240484 5.894 2.588 21.071 0.8912 -1.3875 -1.3490 +28621TIP3 OH240485 7.581 2.162 1.539 0.0082 -0.2451 0.0350 +28621TIP3 H140486 7.529 2.140 1.616 -0.0545 -0.1011 0.0338 +28621TIP3 H240487 7.599 2.256 1.548 -0.5707 -0.0864 -0.4722 +28622TIP3 OH240488 9.127 8.835 1.133 0.0819 -0.1524 0.5186 +28622TIP3 H140489 9.219 8.836 1.109 -0.2174 -1.2001 -0.7736 +28622TIP3 H240490 9.127 8.844 1.228 1.5774 -1.3228 0.6742 +28623TIP3 OH240491 4.627 3.302 3.212 0.2829 0.4825 0.1916 +28623TIP3 H140492 4.534 3.303 3.192 -0.1661 1.2551 2.0763 +28623TIP3 H240493 4.660 3.220 3.173 -1.0358 0.4992 -1.0027 +28624TIP3 OH240494 7.534 11.017 2.386 0.1493 0.3492 -0.1827 +28624TIP3 H140495 7.592 11.039 2.314 -0.8274 0.6215 -0.9163 +28624TIP3 H240496 7.572 11.060 2.463 -0.0721 2.0758 -0.9906 +28625TIP3 OH240497 5.166 8.556 1.255 -0.0504 0.0911 -0.2139 +28625TIP3 H140498 5.100 8.621 1.232 1.0056 0.6608 -1.8294 +28625TIP3 H240499 5.250 8.599 1.237 0.7162 -1.1951 0.1328 +28626TIP3 OH240500 2.677 9.247 0.982 0.0072 0.4784 0.0078 +28626TIP3 H140501 2.672 9.304 0.906 -0.4785 1.3962 0.7038 +28626TIP3 H240502 2.703 9.305 1.054 0.2633 -0.3299 0.5852 +28627TIP3 OH240503 10.194 4.463 20.725 -0.5920 0.1079 0.1355 +28627TIP3 H140504 10.254 4.499 20.789 -0.4129 0.1866 -0.0752 +28627TIP3 H240505 10.195 4.526 20.653 -0.9462 0.1254 0.1441 +28628TIP3 OH240506 6.197 3.571 0.799 0.2010 0.3153 0.1386 +28628TIP3 H140507 6.103 3.586 0.798 0.4839 2.3866 0.0930 +28628TIP3 H240508 6.235 3.657 0.821 2.0634 -0.5251 0.4185 +28629TIP3 OH240509 10.480 11.458 1.673 -0.2851 -0.1290 -0.1893 +28629TIP3 H140510 10.486 11.498 1.760 1.4426 -2.6950 0.9912 +28629TIP3 H240511 10.558 11.488 1.628 -0.9971 0.9052 -0.7848 +28630TIP3 OH240512 11.428 5.259 20.692 -0.2074 -0.0366 0.0294 +28630TIP3 H140513 11.359 5.225 20.634 0.4723 -1.6526 0.1186 +28630TIP3 H240514 11.436 5.351 20.667 0.9566 -0.9107 -3.4437 +28631TIP3 OH240515 11.403 1.820 3.662 -0.1625 -0.1818 0.5045 +28631TIP3 H140516 11.391 1.910 3.692 1.2512 -0.0016 0.6265 +28631TIP3 H240517 11.342 1.768 3.715 -1.2191 0.7378 0.2064 +28632TIP3 OH240518 2.004 6.291 1.210 -0.1985 0.0375 -0.3831 +28632TIP3 H140519 1.928 6.276 1.266 -0.8578 -2.3583 -1.7497 +28632TIP3 H240520 1.985 6.372 1.164 -1.0429 0.4353 0.6441 +28633TIP3 OH240521 4.016 5.481 19.344 -0.1589 -0.4008 -0.0070 +28633TIP3 H140522 3.921 5.477 19.354 -0.3087 0.8564 -0.6437 +28633TIP3 H240523 4.030 5.544 19.273 1.1260 -1.2871 -0.5851 +28634TIP3 OH240524 1.211 5.233 18.570 -1.4546 -0.5274 0.7925 +28634TIP3 H140525 1.168 5.223 18.484 -0.1054 -0.8556 0.1369 +28634TIP3 H240526 1.236 5.144 18.595 -0.2261 -0.2350 0.6627 +28635TIP3 OH240527 6.105 5.043 2.855 -0.3423 -0.0278 -0.4155 +28635TIP3 H140528 6.047 4.974 2.886 -0.0620 -0.5865 -1.0995 +28635TIP3 H240529 6.138 5.011 2.772 0.7139 0.4131 -0.1837 +28636TIP3 OH240530 2.042 6.062 1.373 0.9953 0.1584 -0.0307 +28636TIP3 H140531 2.065 6.008 1.297 -1.1098 -0.0365 -0.6132 +28636TIP3 H240532 2.062 6.152 1.346 2.1467 -0.0770 -0.0181 +28637TIP3 OH240533 5.949 10.066 1.049 -0.0697 0.1518 -0.3272 +28637TIP3 H140534 6.030 10.063 1.100 -0.2257 -0.9728 -0.1178 +28637TIP3 H240535 5.900 10.139 1.086 -0.4950 -1.0823 1.6561 +28638TIP3 OH240536 11.047 5.053 2.519 0.4780 0.5399 1.1364 +28638TIP3 H140537 11.084 5.139 2.539 -0.3623 1.1171 0.3298 +28638TIP3 H240538 11.096 4.992 2.574 0.0355 1.7091 2.9375 +28639TIP3 OH240539 7.403 0.577 21.093 0.2459 0.4805 0.6637 +28639TIP3 H140540 7.382 0.542 21.180 -1.0795 -0.4117 0.0064 +28639TIP3 H240541 7.318 0.589 21.051 0.8866 0.5793 -0.6485 +28640TIP3 OH240542 9.725 6.141 21.470 0.3368 0.0330 0.3808 +28640TIP3 H140543 9.784 6.209 21.501 1.4006 0.0115 -1.4498 +28640TIP3 H240544 9.652 6.188 21.429 0.9304 0.1030 -0.6294 +28641TIP3 OH240545 1.197 6.939 21.335 -0.4393 -0.1671 0.4070 +28641TIP3 H140546 1.235 6.882 21.268 1.6230 0.2735 1.1419 +28641TIP3 H240547 1.107 6.952 21.306 -0.3383 -2.0261 -0.9211 +28642TIP3 OH240548 9.157 9.853 2.764 -0.1618 -0.1574 -0.3116 +28642TIP3 H140549 9.149 9.871 2.857 -0.2782 1.7195 -0.6507 +28642TIP3 H240550 9.134 9.761 2.755 0.8858 -0.6562 1.6306 +28643TIP3 OH240551 5.082 7.022 3.727 -0.2459 -0.2315 0.2512 +28643TIP3 H140552 5.148 7.042 3.793 -3.4409 3.6372 2.7646 +28643TIP3 H240553 5.092 7.093 3.662 0.0366 -1.4760 -1.1134 +28644TIP3 OH240554 11.538 9.243 18.401 0.1272 0.1954 -0.2634 +28644TIP3 H140555 11.445 9.263 18.393 -0.3480 -0.5859 2.3154 +28644TIP3 H240556 11.583 9.322 18.370 -1.3555 0.6566 -1.3724 +28645TIP3 OH240557 0.823 10.770 20.920 -0.2188 0.1028 -0.3783 +28645TIP3 H140558 0.906 10.816 20.913 -0.3710 0.4688 0.1905 +28645TIP3 H240559 0.778 10.811 20.994 -0.5889 -0.5910 -0.2041 +28646TIP3 OH240560 10.204 7.833 3.748 0.2380 -0.2410 -0.2417 +28646TIP3 H140561 10.188 7.893 3.674 -0.2603 -1.1679 -0.9034 +28646TIP3 H240562 10.287 7.864 3.786 -0.3849 1.3303 -0.0872 +28647TIP3 OH240563 3.650 3.687 2.524 0.6496 -0.4699 -0.1117 +28647TIP3 H140564 3.666 3.747 2.451 1.5636 -0.3236 0.1871 +28647TIP3 H240565 3.617 3.608 2.483 0.4557 -0.1308 -0.6162 +28648TIP3 OH240566 4.990 5.560 22.419 0.7524 0.0792 -0.2369 +28648TIP3 H140567 4.943 5.487 22.379 0.2033 0.7432 -0.8297 +28648TIP3 H240568 4.981 5.631 22.356 1.7802 0.4900 0.0681 +28649TIP3 OH240569 9.422 7.633 21.793 0.2333 -0.0514 -0.4051 +28649TIP3 H140570 9.373 7.553 21.815 0.0951 0.1085 -0.1337 +28649TIP3 H240571 9.464 7.658 21.875 0.9446 -0.3055 -0.6845 +28650TIP3 OH240572 7.038 3.073 1.630 0.0777 -0.4077 -0.2365 +28650TIP3 H140573 6.996 3.116 1.704 -0.9334 0.9060 -1.5231 +28650TIP3 H240574 7.130 3.098 1.637 -0.2300 0.7044 -0.1022 +28651TIP3 OH240575 10.241 6.444 0.529 0.1823 -0.2221 -0.5104 +28651TIP3 H140576 10.281 6.506 0.590 -4.3662 0.3095 2.4363 +28651TIP3 H240577 10.220 6.496 0.451 -0.0161 0.9429 0.2982 +28652TIP3 OH240578 2.076 3.279 1.369 -0.3948 -0.3559 -0.0206 +28652TIP3 H140579 1.982 3.268 1.385 -0.2516 -1.7904 -0.0241 +28652TIP3 H240580 2.114 3.293 1.455 -0.8540 2.7754 -0.2104 +28653TIP3 OH240581 6.253 2.069 19.740 -0.3306 0.6533 0.0264 +28653TIP3 H140582 6.338 2.040 19.705 -0.4647 0.3527 -0.0558 +28653TIP3 H240583 6.197 2.076 19.663 0.1721 2.8847 -0.2040 +28654TIP3 OH240584 10.396 6.653 0.919 0.2584 0.6036 -0.0117 +28654TIP3 H140585 10.368 6.691 1.003 0.5189 2.8247 -0.8735 +28654TIP3 H240586 10.482 6.691 0.903 0.0117 0.5745 -1.5148 +28655TIP3 OH240587 9.249 4.642 18.688 -0.5078 0.6341 0.1699 +28655TIP3 H140588 9.194 4.719 18.702 -0.8529 0.9289 -2.2947 +28655TIP3 H240589 9.329 4.659 18.737 -1.0608 1.9840 0.6432 +28656TIP3 OH240590 5.612 3.878 22.403 0.1255 0.0352 -0.4267 +28656TIP3 H140591 5.613 3.783 22.408 2.4477 -0.0070 -0.7473 +28656TIP3 H240592 5.678 3.899 22.337 -1.0570 1.8527 -1.1072 +28657TIP3 OH240593 3.770 11.542 0.257 -0.0659 -0.4755 0.6036 +28657TIP3 H140594 3.863 11.559 0.246 0.0441 -0.0040 2.1101 +28657TIP3 H240595 3.764 11.487 0.335 -1.2032 1.9908 2.3868 +28658TIP3 OH240596 4.955 5.973 3.528 0.2116 -0.0062 0.6024 +28658TIP3 H140597 5.049 5.961 3.540 0.4008 0.5238 -0.3048 +28658TIP3 H240598 4.929 6.029 3.602 1.1853 2.3565 -0.7035 +28659TIP3 OH240599 4.716 1.866 1.047 0.0292 0.4150 0.4114 +28659TIP3 H140600 4.698 1.944 0.995 0.6815 -0.2752 -0.9383 +28659TIP3 H240601 4.630 1.827 1.064 -0.3802 1.8890 1.9205 +28660TIP3 OH240602 5.204 3.971 20.082 0.4718 -0.0152 0.3394 +28660TIP3 H140603 5.168 4.022 20.010 0.1348 1.7389 1.6921 +28660TIP3 H240604 5.128 3.934 20.126 0.5834 0.1270 0.6541 +28661TIP3 OH240605 2.890 3.583 2.258 0.3055 -0.8679 0.0014 +28661TIP3 H140606 2.876 3.527 2.182 0.8164 0.2818 -0.9757 +28661TIP3 H240607 2.846 3.537 2.330 0.8682 -2.5922 -0.6997 +28662TIP3 OH240608 2.168 10.290 2.747 -0.3894 0.1991 -0.4655 +28662TIP3 H140609 2.144 10.378 2.778 -0.1890 0.2109 -0.3408 +28662TIP3 H240610 2.108 10.232 2.793 1.1844 0.0229 1.5424 +28663TIP3 OH240611 7.532 6.258 19.940 -0.0096 0.0427 0.0397 +28663TIP3 H140612 7.512 6.326 19.876 1.3245 0.4415 0.0305 +28663TIP3 H240613 7.588 6.301 20.004 0.1076 -0.8163 0.5200 +28664TIP3 OH240614 1.323 3.344 0.237 -0.2902 0.2899 -0.3064 +28664TIP3 H140615 1.372 3.339 0.155 -1.3494 -0.3033 -0.9209 +28664TIP3 H240616 1.387 3.375 0.302 1.3813 -2.1209 -0.6872 +28665TIP3 OH240617 11.173 1.462 2.386 -0.0617 0.0747 -0.0865 +28665TIP3 H140618 11.094 1.411 2.403 1.0043 -2.2119 -1.5090 +28665TIP3 H240619 11.212 1.422 2.309 2.3586 1.2994 0.3825 +28666TIP3 OH240620 1.540 7.191 19.993 -0.0644 -0.0335 0.0916 +28666TIP3 H140621 1.505 7.208 19.906 2.1195 -0.1447 -0.8955 +28666TIP3 H240622 1.597 7.115 19.981 1.0852 0.5738 1.3607 +28667TIP3 OH240623 5.839 10.392 21.171 0.0904 0.2049 0.2502 +28667TIP3 H140624 5.923 10.437 21.186 0.1043 -0.5281 2.8611 +28667TIP3 H240625 5.785 10.417 21.246 -1.4547 -0.6461 -0.5422 +28668TIP3 OH240626 4.388 5.046 22.014 -0.3863 0.4428 -0.1331 +28668TIP3 H140627 4.393 5.097 21.934 2.1913 2.1776 0.9928 +28668TIP3 H240628 4.438 4.967 21.996 0.7180 1.1129 -0.1108 +28669TIP3 OH240629 2.355 9.244 21.139 -0.3849 -0.5552 -0.3743 +28669TIP3 H140630 2.306 9.283 21.211 0.0767 -0.8997 0.1390 +28669TIP3 H240631 2.291 9.190 21.093 -0.8677 0.2922 -0.7027 +28670TIP3 OH240632 4.136 4.198 2.993 -0.4370 -0.8035 -0.1770 +28670TIP3 H140633 4.120 4.121 3.048 0.0824 -2.2105 -1.9006 +28670TIP3 H240634 4.218 4.178 2.948 -0.3241 0.7544 -0.7165 +28671TIP3 OH240635 1.820 5.348 2.976 -0.1700 -0.2160 -0.5832 +28671TIP3 H140636 1.725 5.359 2.980 -0.2421 0.2821 -2.3954 +28671TIP3 H240637 1.849 5.343 3.067 -1.7793 0.9621 0.0216 +28672TIP3 OH240638 9.012 5.023 19.408 0.1604 0.2628 0.0140 +28672TIP3 H140639 8.968 5.063 19.333 -1.7535 0.4643 1.1708 +28672TIP3 H240640 9.040 5.097 19.461 0.3681 0.1071 0.1233 +28673TIP3 OH240641 8.784 7.001 19.129 0.0633 -0.2644 -0.2919 +28673TIP3 H140642 8.785 6.972 19.038 1.2416 1.0532 -0.7256 +28673TIP3 H240643 8.864 6.965 19.168 0.3703 0.4752 -0.2196 +28674TIP3 OH240644 7.374 1.077 1.219 0.1542 0.1505 -0.2866 +28674TIP3 H140645 7.378 0.982 1.207 -0.3212 -0.1220 1.4539 +28674TIP3 H240646 7.281 1.097 1.212 0.2656 0.5261 -0.7590 +28675TIP3 OH240647 1.639 10.089 1.083 -0.3985 -0.7600 -0.0358 +28675TIP3 H140648 1.726 10.118 1.057 -0.9667 -0.8968 -2.3900 +28675TIP3 H240649 1.579 10.148 1.036 -1.5946 -0.6737 1.5111 +28676TIP3 OH240650 0.472 5.358 3.736 0.0823 0.3659 -0.3288 +28676TIP3 H140651 0.419 5.390 3.808 0.5824 0.9573 -0.2141 +28676TIP3 H240652 0.526 5.433 3.711 1.6240 -0.5016 0.2531 +28677TIP3 OH240653 10.893 4.606 1.058 -0.1673 0.5473 0.0716 +28677TIP3 H140654 10.861 4.544 1.124 0.1562 1.1028 0.7686 +28677TIP3 H240655 10.815 4.651 1.027 -0.2069 1.0589 0.8938 +28678TIP3 OH240656 5.148 4.204 0.763 -0.2149 -0.4707 -0.1869 +28678TIP3 H140657 5.195 4.214 0.680 -1.4763 -0.0861 -0.8772 +28678TIP3 H240658 5.154 4.290 0.804 1.6168 -1.0289 0.8161 +28679TIP3 OH240659 5.098 6.362 22.165 0.2184 -0.4901 -0.2271 +28679TIP3 H140660 5.153 6.415 22.109 1.6748 -1.5434 0.1527 +28679TIP3 H240661 5.139 6.275 22.165 -1.4527 -1.3257 0.0511 +28680TIP3 OH240662 11.264 4.192 0.331 -0.0874 0.2571 -0.0815 +28680TIP3 H140663 11.255 4.259 0.399 -1.0743 2.3491 -2.1260 +28680TIP3 H240664 11.358 4.186 0.316 0.0037 1.5125 -0.1182 +28681TIP3 OH240665 0.695 4.983 21.499 0.4909 -0.1531 0.0021 +28681TIP3 H140666 0.753 5.053 21.469 -0.8178 0.5669 -0.9381 +28681TIP3 H240667 0.696 4.990 21.594 4.5652 -2.3406 0.3824 +28682TIP3 OH240668 7.888 10.655 21.946 0.5743 0.1471 0.0084 +28682TIP3 H140669 7.885 10.671 22.040 2.2865 1.7654 -0.1517 +28682TIP3 H240670 7.861 10.564 21.936 -1.5542 0.5048 1.8486 +28683TIP3 OH240671 0.109 3.367 21.363 -0.0529 -0.6714 0.6701 +28683TIP3 H140672 0.166 3.377 21.439 1.4408 0.7108 -0.5394 +28683TIP3 H240673 0.025 3.405 21.391 0.5492 0.0551 1.5657 +28684TIP3 OH240674 3.555 9.721 3.423 -0.2971 -0.1515 -0.1004 +28684TIP3 H140675 3.546 9.755 3.512 3.1568 -0.6839 0.6032 +28684TIP3 H240676 3.592 9.794 3.373 0.6408 -0.7423 -0.3019 +28685TIP3 OH240677 5.269 7.362 19.677 -0.2009 -0.8353 0.8193 +28685TIP3 H140678 5.327 7.319 19.614 -2.1724 -0.9351 -1.0856 +28685TIP3 H240679 5.263 7.301 19.750 -0.4491 -2.3787 -0.4323 +28686TIP3 OH240680 10.236 8.261 21.435 -0.0724 0.1728 0.3493 +28686TIP3 H140681 10.282 8.278 21.352 -0.5654 -0.2572 -0.0152 +28686TIP3 H240682 10.182 8.339 21.448 -0.1754 0.1352 0.1475 +28687TIP3 OH240683 0.274 9.866 20.937 -0.2677 0.6915 -0.3740 +28687TIP3 H140684 0.362 9.856 20.972 -0.9372 -1.5000 0.8552 +28687TIP3 H240685 0.263 9.791 20.879 -0.6219 2.0993 -2.2361 +28688TIP3 OH240686 3.382 7.495 22.307 -0.0998 0.1222 0.2000 +28688TIP3 H140687 3.289 7.495 22.329 0.4062 -1.4890 2.7328 +28688TIP3 H240688 3.389 7.433 22.234 -0.9697 0.1836 0.0468 +28689TIP3 OH240689 10.755 0.601 20.719 -0.3164 -0.0158 0.1804 +28689TIP3 H140690 10.790 0.687 20.693 -2.3442 1.2818 1.4737 +28689TIP3 H240691 10.833 0.548 20.737 1.0368 2.2137 1.3112 +28690TIP3 OH240692 4.316 0.557 0.970 0.1334 -0.3132 -0.1009 +28690TIP3 H140693 4.241 0.500 0.951 0.0821 -0.6304 0.9445 +28690TIP3 H240694 4.277 0.640 0.997 0.1855 -0.1445 -0.5360 +28691TIP3 OH240695 6.365 7.616 3.755 -0.3305 0.3297 -0.2650 +28691TIP3 H140696 6.447 7.607 3.804 1.2099 -2.3601 -3.0300 +28691TIP3 H240697 6.392 7.620 3.664 -3.2682 0.8014 -1.2059 +28692TIP3 OH240698 2.092 1.846 2.474 0.3960 0.1012 0.1687 +28692TIP3 H140699 2.072 1.793 2.552 1.2947 0.1508 0.4408 +28692TIP3 H240700 2.059 1.793 2.401 1.5494 -0.9972 0.4121 +28693TIP3 OH240701 2.421 5.449 21.599 -0.8559 -0.0703 0.0514 +28693TIP3 H140702 2.338 5.407 21.620 -0.9919 -0.6423 -1.5470 +28693TIP3 H240703 2.487 5.381 21.611 -0.9400 -0.4211 -1.3212 +28694TIP3 OH240704 1.307 3.793 3.834 -0.5688 -0.3822 0.7090 +28694TIP3 H140705 1.372 3.863 3.828 -1.7763 0.6595 -0.7884 +28694TIP3 H240706 1.225 3.837 3.853 -1.5262 -1.2687 -1.1438 +28695TIP3 OH240707 9.651 11.512 19.567 1.0107 -0.2732 0.2187 +28695TIP3 H140708 9.734 11.477 19.600 0.5285 -0.5113 1.2009 +28695TIP3 H240709 9.621 11.572 19.636 1.1790 1.1182 -0.8544 +28696TIP3 OH240710 1.427 8.588 0.789 -0.2682 -0.5682 0.2318 +28696TIP3 H140711 1.347 8.540 0.767 -0.6002 -0.1957 0.6088 +28696TIP3 H240712 1.431 8.586 0.884 -0.3891 0.2995 0.2693 +28697TIP3 OH240713 1.666 4.918 2.384 -0.1555 0.2979 -0.0082 +28697TIP3 H140714 1.663 4.843 2.443 -0.4770 -1.4864 -2.2005 +28697TIP3 H240715 1.701 4.989 2.439 -0.8970 -1.0933 2.4413 +28698TIP3 OH240716 0.502 7.236 0.707 -0.0803 0.0583 0.3195 +28698TIP3 H140717 0.595 7.214 0.701 0.2063 1.0707 0.8684 +28698TIP3 H240718 0.460 7.175 0.647 0.9320 -0.4388 0.0825 +28699TIP3 OH240719 1.750 1.001 21.662 -0.1321 0.0622 -0.1266 +28699TIP3 H140720 1.798 1.025 21.741 -1.9897 1.3534 0.6945 +28699TIP3 H240721 1.712 0.915 21.681 0.7281 -0.3532 -0.2619 +28700TIP3 OH240722 4.531 2.849 20.193 -0.7187 -0.3516 -0.1942 +28700TIP3 H140723 4.503 2.936 20.222 0.1193 -0.2770 0.4057 +28700TIP3 H240724 4.451 2.808 20.160 -1.5785 -0.2104 1.6387 +28701TIP3 OH240725 3.377 2.058 19.282 -0.3036 -0.3758 0.0970 +28701TIP3 H140726 3.338 1.973 19.260 -1.3175 0.3802 -1.2143 +28701TIP3 H240727 3.335 2.119 19.222 0.4470 1.0551 0.9778 +28702TIP3 OH240728 1.826 9.745 21.710 -0.1885 -0.4478 0.2340 +28702TIP3 H140729 1.873 9.794 21.777 0.1049 -0.3304 -0.0568 +28702TIP3 H240730 1.852 9.654 21.723 0.4956 -0.3231 -0.2292 +28703TIP3 OH240731 5.827 7.865 21.801 -0.1129 0.1017 -0.0378 +28703TIP3 H140732 5.733 7.870 21.784 -0.2553 -0.0415 0.6944 +28703TIP3 H240733 5.858 7.955 21.790 -0.3886 0.2065 0.0477 +28704TIP3 OH240734 2.516 5.713 21.283 -0.2814 0.5287 0.6426 +28704TIP3 H140735 2.439 5.770 21.271 -0.4291 0.0902 -0.6564 +28704TIP3 H240736 2.484 5.626 21.260 0.5944 0.3373 0.1456 +28705TIP3 OH240737 2.361 5.722 2.469 -1.1239 -0.7651 0.1815 +28705TIP3 H140738 2.378 5.759 2.555 -2.4682 -1.2144 0.6632 +28705TIP3 H240739 2.407 5.638 2.469 -2.6727 -1.6564 1.2096 +28706TIP3 OH240740 9.300 10.144 20.991 -0.4618 -0.5054 -0.0993 +28706TIP3 H140741 9.331 10.162 21.080 2.2532 -0.2695 -1.0295 +28706TIP3 H240742 9.258 10.226 20.963 1.3327 0.4625 -0.0718 +28707TIP3 OH240743 9.882 4.604 0.214 0.0123 -0.2853 -0.1930 +28707TIP3 H140744 9.961 4.567 0.254 1.3167 2.1744 -0.3457 +28707TIP3 H240745 9.846 4.532 0.162 1.5008 -1.8104 0.7731 +28708TIP3 OH240746 4.739 4.292 1.990 0.0239 -0.5127 -0.5259 +28708TIP3 H140747 4.691 4.234 2.049 -1.7072 0.3650 -1.0152 +28708TIP3 H240748 4.712 4.380 2.017 2.0667 0.0772 -0.2412 +28709TIP3 OH240749 8.189 1.808 22.098 0.0049 0.6262 0.7643 +28709TIP3 H140750 8.258 1.769 22.043 0.5963 2.6099 0.0015 +28709TIP3 H240751 8.198 1.765 22.183 -0.0795 -1.6041 -0.2767 +28710TIP3 OH240752 9.700 0.946 3.145 0.3400 0.0890 -0.0662 +28710TIP3 H140753 9.791 0.945 3.113 0.3781 -0.5314 0.0373 +28710TIP3 H240754 9.696 0.873 3.207 -0.0401 0.5649 0.4796 +28711TIP3 OH240755 4.281 8.383 2.910 0.2047 0.2741 0.0959 +28711TIP3 H140756 4.289 8.394 2.816 0.7337 -3.8511 -0.5244 +28711TIP3 H240757 4.370 8.366 2.940 -0.0872 0.6243 1.2069 +28712TIP3 OH240758 9.660 6.965 2.808 0.3260 -0.3120 0.3702 +28712TIP3 H140759 9.643 6.992 2.718 2.6587 -0.1646 -0.0691 +28712TIP3 H240760 9.682 7.046 2.854 -1.0380 -0.3571 1.1575 +28713TIP3 OH240761 0.271 4.468 21.926 0.0301 -0.0420 -0.1270 +28713TIP3 H140762 0.275 4.372 21.932 -0.1348 -0.0725 -0.4911 +28713TIP3 H240763 0.229 4.495 22.008 -1.0847 -0.3745 -0.5722 +28714TIP3 OH240764 1.544 7.479 2.750 0.4441 0.2431 0.0748 +28714TIP3 H140765 1.593 7.561 2.753 -0.9281 1.0874 2.2482 +28714TIP3 H240766 1.453 7.506 2.760 -0.1164 -1.5045 -0.0546 +28715TIP3 OH240767 2.662 7.249 1.499 0.2257 -0.4348 -0.1933 +28715TIP3 H140768 2.656 7.158 1.526 0.2022 -0.1971 0.6272 +28715TIP3 H240769 2.590 7.261 1.437 -0.8127 -0.5541 0.9520 +28716TIP3 OH240770 4.993 10.933 19.305 -0.0682 0.7102 -0.1367 +28716TIP3 H140771 4.929 10.973 19.364 -1.2654 -2.7871 1.1607 +28716TIP3 H240772 4.954 10.850 19.278 2.8505 -0.4130 -1.3870 +28717TIP3 OH240773 7.786 2.287 19.570 0.5440 0.3357 -0.0733 +28717TIP3 H140774 7.787 2.381 19.585 -0.6301 0.2953 0.3568 +28717TIP3 H240775 7.817 2.249 19.652 0.0884 0.3278 0.1018 +28718TIP3 OH240776 1.754 10.146 3.096 -0.4190 0.2935 0.2669 +28718TIP3 H140777 1.671 10.109 3.128 -1.7917 2.2108 -0.8828 +28718TIP3 H240778 1.801 10.071 3.059 -1.6908 -0.8202 0.8079 +28719TIP3 OH240779 9.916 3.119 19.199 0.0137 -0.5774 -0.2566 +28719TIP3 H140780 9.850 3.085 19.138 1.1435 -1.9809 -0.7546 +28719TIP3 H240781 9.999 3.106 19.153 0.6657 1.0829 0.3882 +28720TIP3 OH240782 1.786 7.126 20.672 0.3125 0.3667 0.0119 +28720TIP3 H140783 1.869 7.079 20.665 -0.6733 -1.3832 -0.8055 +28720TIP3 H240784 1.748 7.095 20.754 0.4094 1.0998 0.3437 +28721TIP3 OH240785 5.107 6.053 20.165 -0.5933 0.5967 0.1546 +28721TIP3 H140786 5.092 6.079 20.074 -0.4554 -0.4130 -0.1751 +28721TIP3 H240787 5.195 6.014 20.164 -0.6660 0.4173 0.6811 +28722TIP3 OH240788 4.620 10.422 0.663 -0.6610 -0.1008 -0.1325 +28722TIP3 H140789 4.597 10.465 0.745 1.8668 0.3006 0.4304 +28722TIP3 H240790 4.574 10.474 0.596 -2.9244 -0.5634 0.9511 +28723TIP3 OH240791 3.113 6.344 1.121 -0.3586 -0.1237 -0.5214 +28723TIP3 H140792 3.110 6.431 1.081 -0.1188 0.6253 0.9881 +28723TIP3 H240793 3.022 6.326 1.146 -0.1469 0.5780 0.8746 +28724TIP3 OH240794 9.913 8.289 21.703 -0.0372 -0.6401 0.1379 +28724TIP3 H140795 9.845 8.319 21.763 -0.9339 -1.4834 -0.4218 +28724TIP3 H240796 9.898 8.195 21.694 -1.1265 -0.2834 -2.8243 +28725TIP3 OH240797 10.601 5.238 0.747 -0.1091 0.5931 -0.3665 +28725TIP3 H140798 10.586 5.147 0.773 -0.5795 0.8156 0.1801 +28725TIP3 H240799 10.566 5.289 0.820 0.3052 1.2081 -0.5940 +28726TIP3 OH240800 0.551 0.401 0.734 0.5980 -0.6171 0.4701 +28726TIP3 H140801 0.476 0.459 0.742 1.4534 0.5663 0.2362 +28726TIP3 H240802 0.514 0.313 0.730 -0.8084 0.0019 -0.5346 +28727TIP3 OH240803 7.538 9.763 18.268 -0.1169 0.0194 0.2154 +28727TIP3 H140804 7.464 9.800 18.219 -0.2616 -0.1935 0.2781 +28727TIP3 H240805 7.603 9.743 18.201 0.1831 0.8898 0.2278 +28728TIP3 OH240806 2.586 5.647 22.217 -0.2123 0.4597 -0.2561 +28728TIP3 H140807 2.557 5.560 22.245 -1.5788 0.6435 -1.0287 +28728TIP3 H240808 2.680 5.637 22.203 -0.2920 -0.8047 -0.0150 +28729TIP3 OH240809 3.239 4.049 21.224 -0.2661 0.1389 -0.3758 +28729TIP3 H140810 3.292 4.128 21.221 -0.5392 0.3602 0.3848 +28729TIP3 H240811 3.157 4.074 21.180 -1.5496 1.2512 2.3740 +28730TIP3 OH240812 10.936 8.440 0.339 0.2905 -0.3330 0.0428 +28730TIP3 H140813 10.909 8.423 0.430 -0.4228 -1.2299 -0.3208 +28730TIP3 H240814 10.924 8.534 0.328 -2.5195 -0.6094 -0.0082 +28731TIP3 OH240815 9.208 1.254 2.506 -0.2384 0.4861 -0.2366 +28731TIP3 H140816 9.148 1.184 2.533 0.1917 0.5251 0.8912 +28731TIP3 H240817 9.272 1.259 2.577 0.9703 0.6073 -1.3080 +28732TIP3 OH240818 7.087 7.287 0.527 -0.1473 -0.2351 0.5954 +28732TIP3 H140819 7.012 7.272 0.470 -0.1546 -1.4584 0.8821 +28732TIP3 H240820 7.148 7.217 0.505 -0.6499 -1.4784 2.8457 +28733TIP3 OH240821 11.064 3.421 19.714 0.8118 -1.0369 -0.0322 +28733TIP3 H140822 11.021 3.347 19.757 -1.5939 -1.8777 -3.4604 +28733TIP3 H240823 11.022 3.498 19.752 1.6328 -1.4596 1.8668 +28734TIP3 OH240824 7.019 3.196 21.660 0.1434 0.5171 -0.4201 +28734TIP3 H140825 6.993 3.273 21.609 -0.6537 1.2913 1.0758 +28734TIP3 H240826 7.035 3.230 21.748 0.7691 -0.8807 0.0351 +28735TIP3 OH240827 0.576 8.646 18.883 -0.3445 -0.3538 0.7371 +28735TIP3 H140828 0.625 8.681 18.809 1.2921 -2.2676 0.8177 +28735TIP3 H240829 0.626 8.569 18.911 -2.2485 -1.1469 2.2487 +28736TIP3 OH240830 7.281 4.532 1.153 0.0088 0.5643 -0.0954 +28736TIP3 H140831 7.354 4.490 1.199 -0.9810 -3.6767 -1.9868 +28736TIP3 H240832 7.204 4.481 1.176 -1.1106 0.3609 -3.6343 +28737TIP3 OH240833 9.578 7.635 0.874 0.1517 0.0173 -0.2091 +28737TIP3 H140834 9.668 7.644 0.906 -0.3263 0.5389 1.0517 +28737TIP3 H240835 9.562 7.540 0.876 0.3915 -0.0168 0.4007 +28738TIP3 OH240836 10.403 8.364 2.968 -0.2557 0.1177 -0.5874 +28738TIP3 H140837 10.463 8.304 3.012 -0.4939 -1.0272 -1.7625 +28738TIP3 H240838 10.440 8.375 2.881 -2.2069 -1.3974 -1.6919 +28739TIP3 OH240839 6.882 5.617 20.182 0.6360 1.0293 -0.4257 +28739TIP3 H140840 6.945 5.608 20.111 0.3725 1.0967 -0.6748 +28739TIP3 H240841 6.805 5.569 20.151 0.1972 1.8180 -0.5839 +28740TIP3 OH240842 3.212 10.571 1.512 0.1011 0.3862 -0.6105 +28740TIP3 H140843 3.238 10.503 1.451 -1.3200 -1.3624 0.6192 +28740TIP3 H240844 3.163 10.634 1.459 0.5981 -0.0408 -1.5976 +28741TIP3 OH240845 0.996 3.235 21.108 -0.5150 0.0215 -0.1738 +28741TIP3 H140846 1.011 3.281 21.190 -0.9945 1.2376 -0.7535 +28741TIP3 H240847 1.060 3.271 21.047 -2.4478 1.7702 -1.3137 +28742TIP3 OH240848 8.805 1.598 21.906 0.8498 -0.0373 0.4277 +28742TIP3 H140849 8.846 1.679 21.877 1.9948 0.1391 2.3352 +28742TIP3 H240850 8.737 1.626 21.967 0.2807 -0.4846 0.0138 +28743TIP3 OH240851 4.501 2.597 2.333 -0.1840 0.1779 -0.0033 +28743TIP3 H140852 4.566 2.551 2.387 -0.6520 -0.2070 0.2436 +28743TIP3 H240853 4.502 2.550 2.250 0.7319 0.9378 -0.4416 +28744TIP3 OH240854 9.626 5.633 19.199 -0.0853 -0.0580 -0.1570 +28744TIP3 H140855 9.670 5.679 19.271 0.7976 0.7824 -1.1930 +28744TIP3 H240856 9.651 5.542 19.211 -1.8285 -0.3445 1.9117 +28745TIP3 OH240857 3.044 0.345 21.251 -0.1550 -0.2357 -0.5155 +28745TIP3 H140858 2.979 0.325 21.319 -1.5354 -0.0212 -1.7187 +28745TIP3 H240859 3.100 0.412 21.290 -1.3379 0.3811 0.2008 +28746TIP3 OH240860 5.724 11.482 20.683 0.2231 -0.1649 -0.0332 +28746TIP3 H140861 5.668 11.559 20.698 1.1072 0.6601 -0.8420 +28746TIP3 H240862 5.742 11.484 20.590 -1.0769 -2.3263 -0.3913 +28747TIP3 OH240863 1.066 1.024 21.632 -0.2031 0.7727 -0.3102 +28747TIP3 H140864 1.090 1.116 21.640 1.2163 0.4788 -0.9738 +28747TIP3 H240865 1.056 1.009 21.538 -0.6280 0.2976 -0.1966 +28748TIP3 OH240866 2.253 3.606 0.476 0.1698 0.5978 0.8357 +28748TIP3 H140867 2.330 3.576 0.524 -0.2010 0.8926 1.6192 +28748TIP3 H240868 2.259 3.701 0.479 0.7315 0.6413 -0.6647 +28749TIP3 OH240869 7.668 7.309 0.115 0.2525 -0.0039 -0.2004 +28749TIP3 H140870 7.587 7.281 0.157 0.3016 -0.9364 -0.6904 +28749TIP3 H240871 7.640 7.374 0.051 0.1173 1.0240 0.8761 +28750TIP3 OH240872 1.458 0.580 2.998 -0.1816 0.1772 0.4064 +28750TIP3 H140873 1.506 0.532 3.067 -0.4048 1.0344 1.1741 +28750TIP3 H240874 1.400 0.639 3.046 -0.9370 0.2073 -0.5294 +28751TIP3 OH240875 2.440 7.539 0.802 -0.4306 -0.0010 -0.4288 +28751TIP3 H140876 2.417 7.581 0.719 -1.2540 1.2002 0.3778 +28751TIP3 H240877 2.360 7.541 0.854 0.2760 0.0124 0.7125 +28752TIP3 OH240878 2.676 3.212 2.717 0.0215 -0.2177 0.7087 +28752TIP3 H140879 2.691 3.195 2.624 0.4293 -0.6673 0.8531 +28752TIP3 H240880 2.590 3.255 2.721 0.9470 1.8606 -0.0948 +28753TIP3 OH240881 9.261 8.859 0.199 0.4086 0.0454 -0.2667 +28753TIP3 H140882 9.343 8.889 0.158 1.1472 -0.8669 0.4898 +28753TIP3 H240883 9.246 8.772 0.164 -0.4923 0.3701 -0.7234 +28754TIP3 OH240884 8.229 6.427 0.323 -0.7991 -0.3393 0.0397 +28754TIP3 H140885 8.323 6.420 0.336 -0.8848 1.4402 2.4447 +28754TIP3 H240886 8.215 6.519 0.298 -1.9750 -0.1363 1.3014 +28755TIP3 OH240887 4.220 1.826 2.783 -0.1104 -1.0487 0.1153 +28755TIP3 H140888 4.290 1.799 2.843 -0.1047 -0.4480 0.3917 +28755TIP3 H240889 4.262 1.889 2.724 -0.6240 0.0184 0.8633 +28756TIP3 OH240890 7.306 8.768 21.961 -0.0321 -0.6256 -0.6037 +28756TIP3 H140891 7.382 8.741 22.012 1.0287 1.3767 -1.0372 +28756TIP3 H240892 7.246 8.806 22.026 -0.0877 -0.9746 -0.4483 +28757TIP3 OH240893 4.428 0.678 0.107 -0.3885 -1.0527 -0.8031 +28757TIP3 H140894 4.379 0.706 0.185 1.2878 -0.5302 0.0981 +28757TIP3 H240895 4.385 0.722 0.034 0.2836 1.4687 0.2461 +28758TIP3 OH240896 9.216 8.565 3.180 0.7612 -0.5833 -0.1846 +28758TIP3 H140897 9.214 8.580 3.085 0.3138 -0.8029 -0.2093 +28758TIP3 H240898 9.140 8.510 3.198 0.1128 0.4874 0.4747 +28759TIP3 OH240899 8.428 10.403 21.416 -0.1533 -0.3394 0.1309 +28759TIP3 H140900 8.353 10.379 21.471 -0.7534 -1.3274 -1.0618 +28759TIP3 H240901 8.495 10.432 21.478 -1.4876 0.5295 1.2414 +28760TIP3 OH240902 8.970 9.645 20.180 0.3744 -0.3180 -0.7033 +28760TIP3 H140903 8.991 9.641 20.273 -0.4174 -1.2328 -0.5449 +28760TIP3 H240904 8.915 9.568 20.165 -1.0985 0.8390 -1.5129 +28761TIP3 OH240905 1.796 10.867 2.735 0.7176 -0.0765 -0.6309 +28761TIP3 H140906 1.768 10.913 2.655 -0.5377 0.7415 0.2445 +28761TIP3 H240907 1.723 10.878 2.795 1.7872 -0.3874 0.7607 +28762TIP3 OH240908 9.846 3.130 2.395 0.6205 0.3060 -0.0927 +28762TIP3 H140909 9.834 3.071 2.469 1.4523 3.1277 2.4823 +28762TIP3 H240910 9.779 3.197 2.406 2.3040 2.1394 -0.4172 +28763TIP3 OH240911 3.178 4.032 1.587 0.6622 0.0130 -0.0928 +28763TIP3 H140912 3.119 4.074 1.650 1.8770 2.2746 -0.3652 +28763TIP3 H240913 3.125 4.018 1.509 0.6993 3.3987 -0.8856 +28764TIP3 OH240914 10.111 4.244 1.593 0.4746 -0.4222 0.1038 +28764TIP3 H140915 10.206 4.253 1.600 0.5221 -0.7876 -0.0091 +28764TIP3 H240916 10.077 4.272 1.678 0.7101 -0.6202 0.2636 +28765TIP3 OH240917 1.129 8.255 1.069 -0.4993 0.1726 0.1707 +28765TIP3 H140918 1.201 8.194 1.084 -0.8828 -0.6300 -1.0985 +28765TIP3 H240919 1.051 8.200 1.067 -1.0128 0.8760 0.3068 +28766TIP3 OH240920 9.185 6.951 2.444 0.1186 0.4235 0.0891 +28766TIP3 H140921 9.248 6.979 2.378 -0.2887 1.2621 0.0424 +28766TIP3 H240922 9.239 6.926 2.519 0.5450 0.2204 -0.2776 +28767TIP3 OH240923 9.438 5.863 2.687 -0.3284 0.6331 0.0332 +28767TIP3 H140924 9.509 5.859 2.623 -1.8934 0.2000 -1.7295 +28767TIP3 H240925 9.440 5.778 2.732 -0.0907 0.4195 -0.3821 +28768TIP3 OH240926 2.154 5.826 2.963 -0.1858 -0.3580 -0.5628 +28768TIP3 H140927 2.154 5.898 3.025 -1.1936 -0.5260 -0.3424 +28768TIP3 H240928 2.224 5.846 2.901 -0.2368 0.6331 -0.3027 +28769TIP3 OH240929 1.428 9.574 21.482 -0.1576 -0.4985 0.3832 +28769TIP3 H140930 1.353 9.527 21.445 -2.0058 1.8023 0.9902 +28769TIP3 H240931 1.410 9.577 21.576 0.3261 0.6793 0.4559 +28770TIP3 OH240932 0.460 3.010 18.511 -0.5589 -0.0856 0.2623 +28770TIP3 H140933 0.378 3.060 18.512 0.5222 1.8160 2.3595 +28770TIP3 H240934 0.510 3.049 18.439 -1.5970 -1.5896 -1.3595 +28771TIP3 OH240935 6.628 4.514 0.724 -0.1168 0.0594 -0.0415 +28771TIP3 H140936 6.566 4.584 0.705 0.9879 0.4973 -2.3618 +28771TIP3 H240937 6.696 4.523 0.658 1.8292 -1.1610 1.6624 +28772TIP3 OH240938 7.954 0.302 22.201 -0.0539 -0.3583 0.3394 +28772TIP3 H140939 7.972 0.269 22.289 1.6350 -0.3144 0.0481 +28772TIP3 H240940 7.951 0.397 22.212 2.7033 -0.1433 0.0244 +28773TIP3 OH240941 8.766 8.251 22.259 -0.0129 -0.1479 -0.4651 +28773TIP3 H140942 8.758 8.274 22.352 -1.8125 -0.9452 -0.3856 +28773TIP3 H240943 8.783 8.334 22.215 0.1485 0.3443 0.5033 +28774TIP3 OH240944 9.168 1.945 2.665 0.2411 0.4571 -0.0499 +28774TIP3 H140945 9.086 1.933 2.617 0.3344 -0.3670 -0.0094 +28774TIP3 H240946 9.236 1.913 2.605 0.1780 -2.9933 1.4604 +28775TIP3 OH240947 9.469 11.241 1.056 -0.4667 -0.0486 -0.1553 +28775TIP3 H140948 9.538 11.297 1.020 -1.1378 0.2116 -1.0941 +28775TIP3 H240949 9.399 11.246 0.991 -0.0163 -3.1540 -1.0421 +28776TIP3 OH240950 6.408 8.272 1.999 -0.0106 -0.4301 -0.2443 +28776TIP3 H140951 6.497 8.295 1.973 -0.9129 0.1940 -3.1573 +28776TIP3 H240952 6.419 8.204 2.065 2.6029 0.5529 0.4487 +28777TIP3 OH240953 3.950 5.929 1.994 -0.2393 0.0682 0.0011 +28777TIP3 H140954 3.993 5.930 1.909 1.4278 0.2518 0.7954 +28777TIP3 H240955 3.861 5.899 1.976 0.0498 0.1742 -1.7975 +28778TIP3 OH240956 1.264 8.014 21.392 0.8213 0.3264 -0.0221 +28778TIP3 H140957 1.226 7.984 21.309 -1.2838 -1.8951 1.6000 +28778TIP3 H240958 1.222 8.099 21.408 1.1623 0.7274 -1.1199 +28779TIP3 OH240959 2.035 10.995 1.532 -0.8150 -0.6929 -0.1452 +28779TIP3 H140960 2.012 10.942 1.455 -0.0516 -0.2484 -0.6825 +28779TIP3 H240961 1.955 11.044 1.551 -1.0274 -0.8447 -0.6249 +28780TIP3 OH240962 10.113 11.225 0.257 0.6967 -0.2387 -0.0480 +28780TIP3 H140963 10.114 11.310 0.302 1.3954 -0.2580 -0.0238 +28780TIP3 H240964 10.047 11.236 0.188 0.8691 0.3697 -0.1282 +28781TIP3 OH240965 6.652 6.459 0.270 0.4731 -0.2260 0.1187 +28781TIP3 H140966 6.740 6.433 0.242 0.5663 -1.1582 1.2159 +28781TIP3 H240967 6.610 6.377 0.297 -0.4550 0.3216 0.3942 +28782TIP3 OH240968 8.313 10.257 21.686 -0.5217 0.2696 -0.1808 +28782TIP3 H140969 8.229 10.259 21.641 -1.3868 -1.4485 1.2391 +28782TIP3 H240970 8.365 10.194 21.636 -0.9355 -0.4615 0.2895 +28783TIP3 OH240971 0.282 8.757 20.239 0.1184 0.1779 0.0441 +28783TIP3 H140972 0.342 8.714 20.299 1.3066 -0.5251 -1.5654 +28783TIP3 H240973 0.337 8.788 20.167 -1.3026 0.4457 -0.9852 +28784TIP3 OH240974 6.354 2.734 2.795 -0.1075 -0.3854 0.6337 +28784TIP3 H140975 6.349 2.822 2.832 -0.5781 0.0164 -0.3488 +28784TIP3 H240976 6.414 2.687 2.853 -0.1307 0.4752 1.3752 +28785TIP3 OH240977 10.282 6.057 21.540 0.0776 -0.0947 0.5500 +28785TIP3 H140978 10.324 6.137 21.573 -1.6901 1.3868 -0.5718 +28785TIP3 H240979 10.269 6.074 21.446 -0.9170 -1.4404 0.4128 +28786TIP3 OH240980 9.228 0.964 1.523 0.1095 0.2095 0.1265 +28786TIP3 H140981 9.182 1.032 1.473 -1.6584 -0.1678 1.1384 +28786TIP3 H240982 9.235 1.000 1.612 -1.9655 -1.3283 0.9974 +28787TIP3 OH240983 8.395 6.611 22.519 0.0045 -0.5643 -0.4549 +28787TIP3 H140984 8.451 6.688 22.534 0.1583 -0.9001 0.7699 +28787TIP3 H240985 8.307 6.648 22.506 -0.0755 -0.2043 0.9471 +28788TIP3 OH240986 3.322 9.075 21.499 0.1717 -0.2675 -0.0919 +28788TIP3 H140987 3.273 9.021 21.436 -0.3445 -0.5033 0.5028 +28788TIP3 H240988 3.261 9.144 21.524 0.4606 -0.0345 -0.0298 +28789TIP3 OH240989 5.366 4.874 22.378 0.0472 0.4133 0.4811 +28789TIP3 H140990 5.418 4.892 22.456 1.0809 0.5358 -0.2241 +28789TIP3 H240991 5.334 4.784 22.391 0.1524 0.4543 1.0649 +28790TIP3 OH240992 8.010 1.642 3.670 -0.0163 0.4248 -0.4183 +28790TIP3 H140993 7.923 1.611 3.693 0.3433 0.4271 1.0875 +28790TIP3 H240994 8.016 1.729 3.712 0.8899 0.1864 -0.0203 +28791TIP3 OH240995 0.902 11.383 20.495 0.1430 0.4445 -0.0578 +28791TIP3 H140996 0.944 11.354 20.415 0.1890 -1.4416 0.6065 +28791TIP3 H240997 0.975 11.405 20.554 0.1595 -0.1825 0.1622 +28792TIP3 OH240998 3.228 6.748 3.443 0.2465 -0.3660 -0.1066 +28792TIP3 H140999 3.203 6.660 3.471 0.4937 -0.6313 -0.7128 +28792TIP3 H241000 3.251 6.738 3.351 2.4901 -0.1226 0.3680 +28793TIP3 OH241001 2.967 6.324 1.893 0.3317 -0.1186 0.6233 +28793TIP3 H141002 2.875 6.336 1.915 -0.0817 -0.3307 -0.9244 +28793TIP3 H241003 3.009 6.405 1.923 -0.4847 0.3228 0.6168 +28794TIP3 OH241004 10.240 8.952 21.003 -0.3368 0.8447 -0.5658 +28794TIP3 H141005 10.323 8.997 21.018 -0.5710 0.9268 0.5776 +28794TIP3 H241006 10.175 9.022 20.998 -0.7522 0.6904 1.5593 +28795TIP3 OH241007 11.176 11.097 0.979 0.1618 0.2853 -0.1260 +28795TIP3 H141008 11.093 11.049 0.976 0.1735 0.0624 1.7771 +28795TIP3 H241009 11.209 11.094 0.890 -2.1675 0.9053 -1.0834 +28796TIP3 OH241010 11.024 7.480 1.442 -0.0840 0.8451 -0.2674 +28796TIP3 H141011 11.023 7.575 1.452 0.0854 0.6987 1.5532 +28796TIP3 H241012 10.948 7.461 1.387 -0.9433 1.9510 0.4839 +28797TIP3 OH241013 1.297 4.661 21.541 -0.3464 0.4219 0.2451 +28797TIP3 H141014 1.351 4.739 21.554 -1.8744 1.2536 2.1330 +28797TIP3 H241015 1.216 4.694 21.503 -0.2031 -0.5656 -0.9640 +28798TIP3 OH241016 9.813 11.575 19.953 -0.7093 0.3695 -0.3852 +28798TIP3 H141017 9.901 11.585 19.991 -1.0755 0.9439 0.3365 +28798TIP3 H241018 9.789 11.484 19.973 0.5738 -0.4943 -2.4989 +28799TIP3 OH241019 5.020 11.292 2.651 -0.4323 -0.5274 -0.4129 +28799TIP3 H141020 4.976 11.290 2.566 2.6517 2.0979 -2.3575 +28799TIP3 H241021 4.984 11.369 2.695 -2.2107 -2.0263 0.9162 +28800TIP3 OH241022 0.652 6.598 21.735 -0.5185 0.3594 -0.3952 +28800TIP3 H141023 0.643 6.554 21.819 -3.2535 0.7713 -0.3779 +28800TIP3 H241024 0.746 6.604 21.721 -0.0061 -1.1009 1.8803 +28801TIP3 OH241025 3.233 4.003 1.011 0.4306 -0.2471 0.7651 +28801TIP3 H141026 3.219 3.981 1.103 -3.5544 -2.5541 -0.1125 +28801TIP3 H241027 3.308 3.950 0.985 1.2736 0.0139 2.4917 +28802TIP3 OH241028 7.831 7.034 20.877 -0.2373 0.1261 -0.3205 +28802TIP3 H141029 7.753 7.039 20.822 -0.7003 1.6902 0.4293 +28802TIP3 H241030 7.871 7.121 20.871 0.5702 -0.1665 0.5610 +28803TIP3 OH241031 7.431 11.365 3.293 -0.1051 -0.3102 -0.0655 +28803TIP3 H141032 7.485 11.313 3.352 0.2355 -0.4642 -0.5106 +28803TIP3 H241033 7.345 11.367 3.335 0.0213 -0.7777 0.2206 +28804TIP3 OH241034 3.995 6.089 0.887 -0.2330 -0.3768 0.1987 +28804TIP3 H141035 3.989 6.170 0.938 1.1982 0.1638 -0.4428 +28804TIP3 H241036 4.028 6.117 0.802 -1.1021 -1.4680 -0.5270 +28805TIP3 OH241037 6.811 6.151 19.741 -0.0519 -0.0901 -0.8899 +28805TIP3 H141038 6.873 6.206 19.692 1.1377 -1.8219 -1.4445 +28805TIP3 H241039 6.820 6.065 19.700 -0.4554 -1.1424 1.1559 +28806TIP3 OH241040 10.321 10.123 18.769 0.1395 0.3100 0.2479 +28806TIP3 H141041 10.254 10.175 18.726 -2.5207 -2.6454 0.4346 +28806TIP3 H241042 10.315 10.037 18.727 2.5274 -0.6140 1.5972 +28807TIP3 OH241043 9.013 6.547 1.051 -0.9005 -0.0259 -0.0148 +28807TIP3 H141044 9.053 6.624 1.011 -0.3348 -0.4364 -0.2441 +28807TIP3 H241045 9.085 6.501 1.093 -0.8341 -1.5140 -1.6192 +28808TIP3 OH241046 9.958 6.312 3.170 -0.4323 0.4873 0.2603 +28808TIP3 H141047 9.905 6.233 3.160 0.2135 -0.1617 1.6471 +28808TIP3 H241048 9.985 6.311 3.262 0.6978 1.6140 -0.0329 +28809TIP3 OH241049 3.330 2.071 20.252 0.5280 -0.8676 0.1926 +28809TIP3 H141050 3.309 2.004 20.187 -0.0931 -1.1859 0.7079 +28809TIP3 H241051 3.245 2.109 20.275 0.8687 0.0696 -0.0567 +28810TIP3 OH241052 4.080 0.472 2.998 -0.3318 -0.4617 0.6149 +28810TIP3 H141053 4.011 0.435 2.943 -1.6454 0.3409 1.6591 +28810TIP3 H241054 4.083 0.414 3.075 0.7466 -0.9616 0.2193 +28811TIP3 OH241055 6.819 7.976 3.186 0.1686 0.3003 -0.3917 +28811TIP3 H141056 6.833 7.998 3.094 -1.8756 0.9987 -0.5977 +28811TIP3 H241057 6.899 7.931 3.213 1.8516 2.2595 -1.8127 +28812TIP3 OH241058 4.264 6.791 1.207 -0.6548 -0.9527 -0.2326 +28812TIP3 H141059 4.340 6.803 1.150 -1.2595 -0.3733 -0.9350 +28812TIP3 H241060 4.200 6.744 1.153 -2.1542 1.6915 -0.8931 +28813TIP3 OH241061 10.327 7.649 20.747 -0.1118 -0.5543 -0.4886 +28813TIP3 H141062 10.326 7.727 20.692 1.9561 -0.1398 -0.0419 +28813TIP3 H241063 10.420 7.631 20.761 -0.5559 -2.4540 0.3381 +28814TIP3 OH241064 8.264 7.157 3.508 -0.2547 0.0569 -0.1667 +28814TIP3 H141065 8.262 7.114 3.423 0.2761 1.5681 -0.9824 +28814TIP3 H241066 8.273 7.085 3.571 1.1692 -1.0011 -1.4953 +28815TIP3 OH241067 4.853 6.281 1.544 -0.3619 -0.4070 -0.6471 +28815TIP3 H141068 4.761 6.292 1.520 -0.3215 2.6270 0.2555 +28815TIP3 H241069 4.881 6.367 1.573 3.0023 -1.0474 -1.5591 +28816TIP3 OH241070 8.333 11.458 2.472 -0.1919 0.4209 -0.0802 +28816TIP3 H141071 8.375 11.381 2.434 1.0715 0.4480 1.2116 +28816TIP3 H241072 8.390 11.531 2.447 1.6553 0.2607 3.1140 +28817TIP3 OH241073 0.648 6.578 0.057 0.2118 0.2255 -0.2762 +28817TIP3 H141074 0.645 6.671 0.078 2.0843 0.3598 -0.4294 +28817TIP3 H241075 0.578 6.539 0.110 1.0079 1.3665 1.7299 +28818TIP3 OH241076 2.850 6.316 2.241 -0.1380 0.5099 0.3229 +28818TIP3 H141077 2.779 6.371 2.206 -0.1889 0.3919 0.2393 +28818TIP3 H241078 2.920 6.378 2.261 0.0415 0.5388 -0.3716 +28819TIP3 OH241079 7.004 5.263 21.132 -0.1252 0.0193 0.4010 +28819TIP3 H141080 6.967 5.220 21.209 0.7924 -1.7286 -0.0704 +28819TIP3 H241081 6.935 5.256 21.066 -0.1363 -0.3676 0.4507 +28820TIP3 OH241082 6.902 11.192 0.505 -0.0335 -0.1541 0.0577 +28820TIP3 H141083 6.902 11.244 0.425 -0.9499 0.5214 0.4683 +28820TIP3 H241084 6.977 11.134 0.496 -0.3185 -0.3409 -1.4500 +28821TIP3 OH241085 4.333 6.513 1.944 -0.2178 -0.7568 -0.2995 +28821TIP3 H141086 4.343 6.585 2.006 1.5434 -0.9524 -0.3020 +28821TIP3 H241087 4.252 6.470 1.969 0.7458 -1.2140 2.3162 +28822TIP3 OH241088 1.360 0.132 1.188 0.6903 0.0694 0.4755 +28822TIP3 H141089 1.342 0.137 1.282 1.1232 -2.3643 0.7514 +28822TIP3 H241090 1.403 0.047 1.176 1.4784 0.7219 -1.8042 +28823TIP3 OH241091 4.924 9.764 21.625 0.2754 -0.0510 -0.4504 +28823TIP3 H141092 4.998 9.705 21.632 0.2531 -0.1569 -1.0682 +28823TIP3 H241093 4.932 9.823 21.701 0.2962 -0.8384 0.1696 +28824TIP3 OH241094 9.396 9.228 3.778 0.2199 -0.1736 0.1273 +28824TIP3 H141095 9.418 9.248 3.869 -0.7275 1.1163 0.0922 +28824TIP3 H241096 9.449 9.289 3.726 1.3020 -1.3867 -0.2421 +28825TIP3 OH241097 6.039 7.827 1.128 -0.0030 -0.2055 0.5841 +28825TIP3 H141098 6.030 7.783 1.044 -0.3053 -0.5820 0.8110 +28825TIP3 H241099 6.108 7.778 1.173 0.2196 0.0495 0.5230 +28826TIP3 OH241100 2.813 7.088 19.277 -0.0511 -0.2070 -0.4668 +28826TIP3 H141101 2.720 7.102 19.260 -0.4728 -1.1709 0.8947 +28826TIP3 H241102 2.857 7.129 19.203 -1.6202 -1.1917 -2.0286 +28827TIP3 OH241103 0.650 5.800 1.553 0.0527 0.5291 -0.2518 +28827TIP3 H141104 0.583 5.782 1.619 1.0383 -1.3419 0.2939 +28827TIP3 H241105 0.619 5.757 1.474 0.9587 -1.1421 0.2409 +28828TIP3 OH241106 7.946 5.756 0.210 0.5662 0.0491 0.5731 +28828TIP3 H141107 7.953 5.663 0.189 -0.1068 -0.1809 1.3339 +28828TIP3 H241108 7.891 5.759 0.288 0.4446 1.1016 0.4567 +28829TIP3 OH241109 9.216 5.502 21.016 -0.4264 -0.1595 0.1078 +28829TIP3 H141110 9.296 5.457 20.988 0.6091 1.4742 0.2787 +28829TIP3 H241111 9.231 5.523 21.108 -0.9479 0.3472 0.0858 +28830TIP3 OH241112 5.590 11.488 2.640 -0.0681 0.3648 0.2230 +28830TIP3 H141113 5.500 11.514 2.659 -0.1933 0.7071 -0.7679 +28830TIP3 H241114 5.582 11.402 2.598 -0.0410 0.8982 -0.9150 +28831TIP3 OH241115 7.159 11.095 21.300 0.5325 -0.1491 0.1286 +28831TIP3 H141116 7.194 11.019 21.252 -0.6002 0.0651 -1.1222 +28831TIP3 H241117 7.118 11.057 21.378 -1.3284 -1.0687 -1.2034 +28832TIP3 OH241118 3.170 7.488 2.687 0.7849 0.1226 -0.5547 +28832TIP3 H141119 3.159 7.449 2.774 0.7918 1.7389 0.2003 +28832TIP3 H241120 3.139 7.420 2.627 1.3675 -1.2811 0.6475 +28833TIP3 OH241121 1.681 6.647 22.285 -0.4473 0.0648 0.6307 +28833TIP3 H141122 1.750 6.614 22.341 0.4883 -0.7899 -0.9615 +28833TIP3 H241123 1.660 6.733 22.321 1.8723 0.6092 0.8204 +28834TIP3 OH241124 9.883 8.189 0.051 -0.5758 -0.4826 0.2368 +28834TIP3 H141125 9.880 8.115 0.111 0.4348 -0.0325 0.8534 +28834TIP3 H241126 9.803 8.180 -0.002 -0.6164 -1.8293 0.5036 +28835TIP3 OH241127 6.064 7.691 2.789 0.0028 -0.4957 -0.0166 +28835TIP3 H141128 6.053 7.596 2.797 -0.7002 -0.4780 -0.6185 +28835TIP3 H241129 6.043 7.725 2.876 -1.6897 -0.7543 -0.2736 +28836TIP3 OH241130 10.507 10.741 21.447 0.0055 -0.8063 -0.1786 +28836TIP3 H141131 10.425 10.777 21.478 0.9748 0.5404 0.9411 +28836TIP3 H241132 10.495 10.646 21.452 -0.2387 -0.7108 3.5806 +28837TIP3 OH241133 7.940 0.584 22.232 0.4946 -0.7243 0.1004 +28837TIP3 H141134 8.016 0.627 22.194 0.3654 -0.3926 0.2180 +28837TIP3 H241135 7.946 0.602 22.326 -1.2485 1.7385 -0.1818 +28838TIP3 OH241136 4.088 5.359 22.027 0.4854 -0.7517 0.7498 +28838TIP3 H141137 4.055 5.308 22.101 1.0047 0.5719 1.9229 +28838TIP3 H241138 4.035 5.329 21.952 -1.5180 -0.6324 2.0381 +28839TIP3 OH241139 7.006 10.775 1.746 0.4172 0.0794 -0.5996 +28839TIP3 H141140 7.039 10.800 1.660 1.7780 -0.4891 -0.2610 +28839TIP3 H241141 6.975 10.857 1.784 0.6075 0.4812 -1.2829 +28840TIP3 OH241142 7.143 9.987 20.282 -0.0522 -0.0810 0.4482 +28840TIP3 H141143 7.176 9.913 20.333 -2.7329 -1.0085 0.9535 +28840TIP3 H241144 7.148 9.958 20.191 0.8644 -0.0113 0.4583 +28841TIP3 OH241145 4.709 1.083 2.768 -0.2194 -0.1499 0.2528 +28841TIP3 H141146 4.766 1.057 2.841 0.2120 0.4618 0.1355 +28841TIP3 H241147 4.764 1.139 2.713 -1.0451 0.7919 0.3563 +28842TIP3 OH241148 8.149 9.802 21.767 -0.3447 -0.2342 -0.5918 +28842TIP3 H141149 8.118 9.892 21.779 1.6028 0.3202 0.9136 +28842TIP3 H241150 8.228 9.811 21.714 -1.1470 -1.2909 -2.0150 +28843TIP3 OH241151 5.058 9.802 2.623 0.1812 -0.3323 0.3491 +28843TIP3 H141152 5.020 9.823 2.538 -0.3004 0.2873 0.7131 +28843TIP3 H241153 5.148 9.775 2.603 1.2929 3.2219 -0.0853 +28844TIP3 OH241154 11.370 3.029 19.998 -0.1061 -0.6637 0.6020 +28844TIP3 H141155 11.460 3.017 20.026 0.2185 1.2587 0.5036 +28844TIP3 H241156 11.330 3.082 20.067 -0.6910 -0.1200 -0.1351 +28845TIP3 OH241157 4.220 7.074 0.906 0.0731 0.1457 -0.1992 +28845TIP3 H141158 4.177 7.108 0.985 0.0678 -0.0382 -0.1234 +28845TIP3 H241159 4.148 7.054 0.847 0.0029 -0.9713 0.2489 +28846TIP3 OH241160 4.273 2.405 1.219 -0.1323 -0.3495 0.4351 +28846TIP3 H141161 4.263 2.355 1.300 -2.1300 0.1263 0.5278 +28846TIP3 H241162 4.188 2.401 1.177 0.3297 0.9881 -0.7249 +28847TIP3 OH241163 5.061 5.384 1.033 -0.0777 -0.6628 -0.1810 +28847TIP3 H141164 4.979 5.433 1.036 1.2148 1.6573 -0.3723 +28847TIP3 H241165 5.038 5.296 1.061 -2.4246 0.2038 0.8190 +28848TIP3 OH241166 7.861 5.338 21.837 -0.3611 -0.0754 -0.2251 +28848TIP3 H141167 7.884 5.328 21.745 0.5135 1.3125 -0.1964 +28848TIP3 H241168 7.805 5.415 21.840 -0.4538 -0.1579 0.3853 +28849TIP3 OH241169 10.915 7.801 1.862 0.1469 -0.1639 0.0226 +28849TIP3 H141170 10.984 7.823 1.800 0.5760 -0.3237 0.4432 +28849TIP3 H241171 10.930 7.859 1.936 -0.3097 -0.0420 0.0289 +28850TIP3 OH241172 9.924 0.216 1.742 0.0480 -0.2166 0.7186 +28850TIP3 H141173 9.917 0.121 1.755 -0.0295 -0.2139 0.6934 +28850TIP3 H241174 10.011 0.238 1.777 0.2852 -0.3792 0.2391 +28851TIP3 OH241175 2.743 6.685 20.979 0.2890 -0.1756 -0.2926 +28851TIP3 H141176 2.763 6.689 21.072 0.3506 2.9795 -0.3344 +28851TIP3 H241177 2.648 6.670 20.975 0.4721 -1.5939 0.2053 +28852TIP3 OH241178 5.584 8.375 2.976 -0.2594 0.2806 -0.5903 +28852TIP3 H141179 5.632 8.324 3.041 -0.9178 0.8596 0.3774 +28852TIP3 H241180 5.561 8.456 3.021 -0.0987 1.0080 -1.7844 +28853TIP3 OH241181 0.037 5.665 3.648 -0.0012 -0.0199 0.0487 +28853TIP3 H141182 -0.002 5.589 3.604 0.6184 0.4469 -1.3824 +28853TIP3 H241183 -0.008 5.741 3.609 -0.3260 0.3665 1.1553 +28854TIP3 OH241184 1.105 0.683 3.624 -0.7125 -0.4918 -0.3284 +28854TIP3 H141185 1.015 0.708 3.606 -0.3095 0.1375 -1.5998 +28854TIP3 H241186 1.139 0.652 3.540 -0.0127 -1.5972 0.3480 +28855TIP3 OH241187 6.127 8.311 2.339 -0.3159 0.5682 -0.3574 +28855TIP3 H141188 6.046 8.259 2.334 0.7052 -1.0889 -0.6282 +28855TIP3 H241189 6.160 8.295 2.428 0.4175 0.0730 -0.7073 +28856TIP3 OH241190 11.299 8.184 19.989 -0.2834 0.0746 -0.6027 +28856TIP3 H141191 11.232 8.147 19.930 -0.7124 1.0086 -0.7202 +28856TIP3 H241192 11.319 8.113 20.049 -1.1906 -0.3175 -0.7427 +28857TIP3 OH241193 8.065 4.688 2.559 -0.5145 -0.1646 0.3152 +28857TIP3 H141194 8.085 4.598 2.532 1.1076 0.4350 -0.6264 +28857TIP3 H241195 8.143 4.716 2.607 -1.6474 0.2423 2.0241 +28858TIP3 OH241196 11.389 7.406 0.941 0.4842 0.0457 -0.1421 +28858TIP3 H141197 11.466 7.449 0.904 0.3078 0.2229 -0.2990 +28858TIP3 H241198 11.425 7.332 0.990 0.7195 -0.1657 -0.6294 +28859TIP3 OH241199 5.589 3.888 21.622 0.4372 -0.4156 0.1665 +28859TIP3 H141200 5.607 3.823 21.689 0.1440 -2.4430 -1.6345 +28859TIP3 H241201 5.495 3.882 21.607 0.4903 0.0453 -0.4123 +28860TIP3 OH241202 3.093 10.071 22.271 -0.9756 -0.5670 0.2706 +28860TIP3 H141203 3.157 10.117 22.216 -0.4242 -1.2533 0.3341 +28860TIP3 H241204 3.141 10.049 22.350 -1.6628 0.0783 0.8868 +28861TIP3 OH241205 4.150 6.498 22.481 0.0228 0.0627 -0.3784 +28861TIP3 H141206 4.065 6.498 22.437 -0.0208 0.1567 -0.2961 +28861TIP3 H241207 4.211 6.461 22.417 0.4730 2.5238 -1.4974 +28862TIP3 OH241208 5.564 3.862 20.509 0.3099 -0.1720 0.3872 +28862TIP3 H141209 5.618 3.889 20.583 0.1990 0.0313 0.3956 +28862TIP3 H241210 5.500 3.802 20.547 1.1139 -1.1544 0.2093 +28863TIP3 OH241211 10.917 5.159 1.934 -0.1494 -0.3439 0.6476 +28863TIP3 H141212 10.954 5.209 1.861 0.1231 -0.6512 0.5744 +28863TIP3 H241213 10.972 5.183 2.009 1.2969 -2.0611 0.2160 +28864TIP3 OH241214 1.260 10.450 1.065 0.4479 -0.4457 0.2743 +28864TIP3 H141215 1.190 10.413 1.012 -0.1392 0.2104 0.5826 +28864TIP3 H241216 1.291 10.378 1.119 0.5448 -0.9345 -0.4175 +28865TIP3 OH241217 9.948 2.219 19.594 -0.1783 0.8362 0.0847 +28865TIP3 H141218 9.902 2.255 19.670 0.1461 -0.6171 1.0213 +28865TIP3 H241219 9.907 2.134 19.579 0.0276 0.9303 -1.1420 +28866TIP3 OH241220 9.892 2.499 3.909 0.9371 0.4189 -0.5860 +28866TIP3 H141221 9.848 2.484 3.993 -0.6875 2.6978 -0.9005 +28866TIP3 H241222 9.981 2.523 3.933 0.9554 -0.5491 0.3817 +28867TIP3 OH241223 7.629 7.679 2.677 -0.1485 0.1543 -0.1238 +28867TIP3 H141224 7.559 7.614 2.675 -1.7686 1.7938 0.4856 +28867TIP3 H241225 7.710 7.628 2.672 -1.3034 -1.9503 1.3312 +28868TIP3 OH241226 3.269 7.955 3.688 -0.6767 0.4641 0.4347 +28868TIP3 H141227 3.199 7.905 3.731 -0.3671 -2.1654 -1.7812 +28868TIP3 H241228 3.223 8.023 3.638 -1.9510 -1.8363 -1.7936 +28869TIP3 OH241229 2.631 11.268 1.890 0.1969 -0.1935 0.2892 +28869TIP3 H141230 2.645 11.359 1.863 0.9115 -0.5313 -0.5214 +28869TIP3 H241231 2.583 11.229 1.817 -0.7904 -0.2702 0.9792 +28870TIP3 OH241232 9.378 0.873 19.664 -0.2097 -0.0775 0.5240 +28870TIP3 H141233 9.458 0.824 19.645 -0.6417 -0.9527 0.9324 +28870TIP3 H241234 9.404 0.965 19.652 0.4139 -0.4107 -0.9719 +28871TIP3 OH241235 6.536 3.857 20.500 0.1974 -0.8532 -0.3894 +28871TIP3 H141236 6.608 3.910 20.467 1.9550 -1.5741 1.9965 +28871TIP3 H241237 6.482 3.919 20.549 0.7775 -0.7833 0.1749 +28872TIP3 OH241238 8.979 1.162 21.841 0.5250 0.4356 0.4227 +28872TIP3 H141239 8.884 1.153 21.852 0.7241 0.0745 2.1226 +28872TIP3 H241240 8.989 1.230 21.774 -0.9351 0.4541 0.1964 +28873TIP3 OH241241 3.067 3.274 1.658 0.4530 0.2411 0.2868 +28873TIP3 H141242 3.136 3.284 1.592 0.3074 -1.4084 -0.1588 +28873TIP3 H241243 2.989 3.249 1.607 0.4158 -1.3695 1.0746 +28874TIP3 OH241244 6.554 0.125 21.156 -0.3329 -0.3913 0.4086 +28874TIP3 H141245 6.574 0.160 21.069 -3.7177 0.1624 -0.2775 +28874TIP3 H241246 6.488 0.057 21.140 -0.9915 -0.3292 2.5474 +28875TIP3 OH241247 8.211 3.815 21.849 -0.2267 0.1128 -0.2721 +28875TIP3 H141248 8.190 3.843 21.760 -1.6666 0.4164 0.1406 +28875TIP3 H241249 8.159 3.737 21.863 -0.5483 0.4611 0.5390 +28876TIP3 OH241250 0.547 11.093 21.873 -0.0739 -0.3219 0.1079 +28876TIP3 H141251 0.567 11.114 21.782 0.6392 -2.2837 -0.2425 +28876TIP3 H241252 0.565 11.173 21.922 0.1682 0.5595 -1.3806 +28877TIP3 OH241253 7.652 10.375 1.261 0.3132 0.2619 0.2819 +28877TIP3 H141254 7.602 10.344 1.185 -1.1682 1.1920 0.8394 +28877TIP3 H241255 7.603 10.342 1.336 0.4647 1.3062 0.8508 +28878TIP3 OH241256 4.051 8.846 3.349 -0.0421 0.5306 0.4668 +28878TIP3 H141257 4.140 8.879 3.339 0.1720 -0.0714 0.3238 +28878TIP3 H241258 4.047 8.769 3.292 -0.7591 0.7479 0.2140 +28879TIP3 OH241259 6.169 5.325 21.461 -0.3721 -0.1645 -0.1393 +28879TIP3 H141260 6.146 5.400 21.517 1.1664 0.9545 -0.9154 +28879TIP3 H241261 6.247 5.288 21.502 0.3150 0.1938 -1.0997 +28880TIP3 OH241262 10.752 4.847 3.051 0.5229 -0.0166 -0.2268 +28880TIP3 H141263 10.792 4.782 2.995 2.1797 0.4208 0.3932 +28880TIP3 H241264 10.825 4.896 3.088 -0.5817 0.8400 0.9480 +28881TIP3 OH241265 4.910 4.057 19.314 -0.0117 0.3528 0.0613 +28881TIP3 H141266 4.964 4.009 19.376 -1.7920 -0.8785 0.7271 +28881TIP3 H241267 4.902 4.145 19.352 -0.1386 -0.0532 1.0006 +28882TIP3 OH241268 10.973 3.275 20.722 0.4510 -0.3259 -0.5300 +28882TIP3 H141269 10.902 3.236 20.671 0.3249 -0.4431 -0.2725 +28882TIP3 H241270 10.972 3.368 20.699 0.8012 -0.4829 -1.2051 +28883TIP3 OH241271 9.120 3.400 0.703 -0.1321 -0.7297 0.0282 +28883TIP3 H141272 9.194 3.454 0.676 0.3856 -1.4014 0.0712 +28883TIP3 H241273 9.149 3.359 0.784 -1.3972 0.7126 1.2660 +28884TIP3 OH241274 4.855 4.364 4.368 0.2587 -0.2099 -0.2495 +28884TIP3 H141275 4.784 4.331 4.313 -0.1179 -0.2883 0.2785 +28884TIP3 H241276 4.878 4.291 4.425 -0.1211 0.2148 0.4639 +28885TIP3 OH241277 10.798 0.583 1.604 0.1003 -0.2483 -0.9746 +28885TIP3 H141278 10.769 0.674 1.595 -1.6956 -0.5828 0.5779 +28885TIP3 H241279 10.866 0.587 1.672 -0.1655 -0.0869 -0.7130 +28886TIP3 OH241280 9.812 8.274 2.495 0.0677 0.7785 0.0037 +28886TIP3 H141281 9.808 8.315 2.582 -0.3142 0.0664 0.3316 +28886TIP3 H241282 9.902 8.243 2.487 -0.4707 -1.2551 1.1559 +28887TIP3 OH241283 8.021 3.623 20.231 0.2828 0.3497 0.1403 +28887TIP3 H141284 7.931 3.591 20.225 0.5217 -0.3771 0.2890 +28887TIP3 H241285 8.013 3.713 20.263 -0.3685 0.1026 0.6983 +28888TIP3 OH241286 7.282 8.523 1.282 -0.2525 -0.1793 -0.2280 +28888TIP3 H141287 7.298 8.562 1.368 2.2376 -2.6934 0.6011 +28888TIP3 H241288 7.190 8.496 1.286 -0.9215 1.9690 0.6010 +28889TIP3 OH241289 4.295 6.154 21.042 -0.1940 0.2952 0.0659 +28889TIP3 H141290 4.308 6.209 21.119 1.9059 -1.1989 0.8871 +28889TIP3 H241291 4.221 6.098 21.064 -0.0826 0.3910 0.6815 +28890TIP3 OH241292 10.238 7.597 19.694 -0.3357 -0.1258 -0.2341 +28890TIP3 H141293 10.250 7.678 19.644 -2.4575 1.6798 1.9696 +28890TIP3 H241294 10.311 7.595 19.755 -0.0664 -0.0733 -0.5529 +28891TIP3 OH241295 10.820 5.645 3.310 0.0163 -0.2453 0.0225 +28891TIP3 H141296 10.765 5.682 3.379 0.2904 -0.5662 0.4261 +28891TIP3 H241297 10.898 5.701 3.308 -0.1749 0.0082 -0.3121 +28892TIP3 OH241298 1.211 1.829 3.022 -0.4142 0.5543 -0.4137 +28892TIP3 H141299 1.146 1.835 2.952 -0.6363 1.9764 -0.1127 +28892TIP3 H241300 1.204 1.912 3.069 1.2778 0.5395 -0.0627 +28893TIP3 OH241301 5.386 4.683 0.774 0.0590 -0.1211 -0.1982 +28893TIP3 H141302 5.400 4.687 0.869 0.4880 0.1126 -0.2695 +28893TIP3 H241303 5.323 4.753 0.756 0.9731 0.7030 -0.2591 +28894TIP3 OH241304 0.293 10.137 21.091 0.3226 -0.5745 0.0757 +28894TIP3 H141305 0.283 10.129 20.996 1.2958 -1.9012 0.0604 +28894TIP3 H241306 0.383 10.169 21.103 -0.0927 0.4776 0.5445 +28895TIP3 OH241307 1.842 8.748 2.014 -0.6829 -0.7953 -0.2948 +28895TIP3 H141308 1.838 8.831 1.966 0.9756 -0.6103 -0.1707 +28895TIP3 H241309 1.864 8.683 1.948 0.0022 -0.7996 -0.0732 +28896TIP3 OH241310 3.425 11.462 1.843 -0.1965 0.7538 -0.3254 +28896TIP3 H141311 3.381 11.547 1.851 -0.8475 0.7465 -2.8391 +28896TIP3 H241312 3.451 11.440 1.932 -0.6872 3.2217 0.5211 +28897TIP3 OH241313 0.596 9.228 21.798 -0.4769 0.3801 0.6339 +28897TIP3 H141314 0.669 9.193 21.748 -0.2309 1.8198 -0.0835 +28897TIP3 H241315 0.525 9.237 21.734 -0.9298 0.0197 1.0812 +28898TIP3 OH241316 0.851 8.658 2.964 -0.3926 0.3860 -0.2896 +28898TIP3 H141317 0.940 8.626 2.950 -0.8212 -1.4649 0.8714 +28898TIP3 H241318 0.814 8.599 3.029 -1.8292 2.3279 0.7716 +28899TIP3 OH241319 9.687 1.582 0.305 -0.2063 -0.4319 0.0891 +28899TIP3 H141320 9.694 1.497 0.263 -1.3427 -0.6610 0.3455 +28899TIP3 H241321 9.711 1.566 0.396 -1.4126 -0.6978 0.3738 +28900TIP3 OH241322 2.476 8.746 22.130 0.0685 0.1332 0.0314 +28900TIP3 H141323 2.473 8.842 22.125 -1.3645 0.1552 0.9027 +28900TIP3 H241324 2.471 8.727 22.223 -2.9045 -0.8379 -0.2459 +28901TIP3 OH241325 7.424 3.638 3.370 -0.3349 -0.3612 0.7296 +28901TIP3 H141326 7.431 3.579 3.446 -1.1212 0.5281 1.5195 +28901TIP3 H241327 7.454 3.585 3.296 1.6319 -0.8973 1.8295 +28902TIP3 OH241328 8.352 6.807 21.334 0.2384 -0.0373 -0.3162 +28902TIP3 H141329 8.379 6.726 21.377 0.3032 -0.2883 -0.8308 +28902TIP3 H241330 8.403 6.810 21.253 -0.5661 -0.0332 -0.8371 +28903TIP3 OH241331 4.791 11.053 19.448 0.6008 -0.0995 -0.5438 +28903TIP3 H141332 4.780 11.012 19.534 1.5973 -0.8750 -0.7676 +28903TIP3 H241333 4.707 11.096 19.431 0.2875 -0.1843 0.6799 +28904TIP3 OH241334 1.878 8.450 22.455 -0.1268 -0.5738 -0.1144 +28904TIP3 H141335 1.831 8.466 22.537 -1.3505 -3.2611 -0.1833 +28904TIP3 H241336 1.913 8.536 22.430 -1.5656 0.7425 2.0589 +28905TIP3 OH241337 3.516 4.801 1.312 0.7269 0.5362 0.1625 +28905TIP3 H141338 3.430 4.778 1.276 1.6258 -1.3348 -1.0026 +28905TIP3 H241339 3.499 4.824 1.403 -0.7631 -2.1764 0.6774 +28906TIP3 OH241340 3.313 4.876 2.213 0.1774 -0.0207 0.1930 +28906TIP3 H141341 3.260 4.854 2.136 0.1884 1.0407 -0.1494 +28906TIP3 H241342 3.380 4.808 2.216 0.2452 -0.0272 -0.8202 +28907TIP3 OH241343 3.226 7.501 20.692 -0.0146 -0.4040 0.4230 +28907TIP3 H141344 3.220 7.418 20.739 1.6559 -1.3383 -0.8953 +28907TIP3 H241345 3.143 7.545 20.710 -0.2594 -1.5941 2.5231 +28908TIP3 OH241346 4.491 7.546 3.823 -0.1183 -0.1944 0.2705 +28908TIP3 H141347 4.495 7.465 3.772 -0.1800 0.6537 -1.1362 +28908TIP3 H241348 4.453 7.611 3.763 -0.4761 0.7821 1.4977 +28909TIP3 OH241349 5.021 6.831 3.517 0.1025 0.1023 0.0629 +28909TIP3 H141350 4.969 6.866 3.445 0.0068 1.1710 0.6368 +28909TIP3 H241351 5.049 6.908 3.566 -1.2643 -0.6404 2.1596 +28910TIP3 OH241352 7.970 6.911 20.378 0.0142 -0.0646 0.2081 +28910TIP3 H141353 8.021 6.855 20.437 0.2544 0.7131 0.7538 +28910TIP3 H241354 7.880 6.905 20.411 -0.2600 -1.3669 -0.7011 +28911TIP3 OH241355 6.480 2.158 1.997 -0.2850 0.0752 0.3314 +28911TIP3 H141356 6.513 2.069 2.005 0.9777 0.5161 0.3341 +28911TIP3 H241357 6.538 2.199 1.932 -2.1982 0.2819 -1.3206 +28912TIP3 OH241358 8.526 9.974 0.166 0.1214 0.2177 -0.6971 +28912TIP3 H141359 8.439 9.968 0.127 -0.1271 1.0193 -0.2740 +28912TIP3 H241360 8.558 10.061 0.143 0.6469 0.0867 -0.4952 +28913TIP3 OH241361 7.371 4.062 1.324 -0.2325 -0.3395 -0.6172 +28913TIP3 H141362 7.282 4.032 1.344 0.5647 -2.4294 0.0505 +28913TIP3 H241363 7.366 4.089 1.232 -1.6412 -0.0037 -0.4684 +28914TIP3 OH241364 9.366 7.095 20.067 -0.4941 -0.0024 -0.3990 +28914TIP3 H141365 9.418 7.083 20.147 0.9408 2.8577 -0.7777 +28914TIP3 H241366 9.393 7.023 20.010 1.1997 -0.0533 0.3940 +28915TIP3 OH241367 0.259 1.892 19.376 0.2735 -0.5073 0.5555 +28915TIP3 H141368 0.305 1.901 19.293 -0.3076 -0.0360 0.2837 +28915TIP3 H241369 0.329 1.877 19.440 0.9149 1.1061 0.2920 +28916TIP3 OH241370 5.328 5.233 0.357 0.1828 0.3706 0.3548 +28916TIP3 H141371 5.394 5.172 0.324 0.6798 -0.5236 2.7986 +28916TIP3 H241372 5.361 5.319 0.333 1.2237 -0.1528 -0.1550 +28917TIP3 OH241373 7.237 10.649 0.426 0.1054 0.3866 1.1095 +28917TIP3 H141374 7.210 10.593 0.499 -1.9950 1.8005 1.5233 +28917TIP3 H241375 7.230 10.593 0.349 -1.6845 -0.0417 1.5388 +28918TIP3 OH241376 5.433 0.637 1.834 -0.3518 -0.1718 -0.0731 +28918TIP3 H141377 5.433 0.607 1.925 -0.3526 0.6021 0.1837 +28918TIP3 H241378 5.484 0.571 1.788 -0.3048 -0.5425 0.4934 +28919TIP3 OH241379 1.223 10.609 20.206 0.4220 0.0144 0.1538 +28919TIP3 H141380 1.279 10.534 20.190 -0.4182 -0.5318 -0.2923 +28919TIP3 H241381 1.145 10.592 20.154 0.1636 1.1338 0.1521 +28920TIP3 OH241382 4.890 4.444 1.659 -0.4676 0.7172 -0.4923 +28920TIP3 H141383 4.931 4.363 1.690 -0.6170 0.3340 -1.2748 +28920TIP3 H241384 4.832 4.471 1.730 0.2880 0.6492 0.1610 +28921TIP3 OH241385 9.745 10.083 20.486 0.4706 0.1551 0.4249 +28921TIP3 H141386 9.834 10.092 20.520 0.1385 -0.3198 1.4566 +28921TIP3 H241387 9.726 10.167 20.445 1.3663 0.2812 0.2470 +28922TIP3 OH241388 10.859 1.209 19.803 -0.3715 -0.5476 -0.2026 +28922TIP3 H141389 10.785 1.192 19.862 0.3504 0.8702 1.1848 +28922TIP3 H241390 10.832 1.285 19.752 0.7009 1.0038 1.4447 +28923TIP3 OH241391 9.643 4.709 3.498 0.2275 -0.4498 -0.1290 +28923TIP3 H141392 9.718 4.738 3.446 -0.4165 -0.9245 -1.3557 +28923TIP3 H241393 9.571 4.702 3.435 -0.8120 -0.2025 0.9839 +28924TIP3 OH241394 9.828 4.319 20.676 0.5925 -0.3143 -0.5533 +28924TIP3 H141395 9.751 4.358 20.634 0.3702 -0.7126 -0.5187 +28924TIP3 H241396 9.839 4.368 20.757 1.6529 1.1773 -1.5388 +28925TIP3 OH241397 4.892 3.366 20.248 -0.0534 -0.3343 -0.1347 +28925TIP3 H141398 4.976 3.375 20.204 -0.2844 -0.2169 -0.5514 +28925TIP3 H241399 4.911 3.310 20.323 0.0672 -1.6444 -1.1230 +28926TIP3 OH241400 2.987 5.047 1.289 0.0644 -0.1416 -0.1082 +28926TIP3 H141401 2.936 4.972 1.258 0.9958 -0.1555 -1.7669 +28926TIP3 H241402 3.016 5.091 1.208 0.2717 1.5056 0.8111 +28927TIP3 OH241403 3.963 11.114 2.146 0.3149 -0.5694 0.0983 +28927TIP3 H141404 3.911 11.089 2.222 0.9556 1.9761 1.4962 +28927TIP3 H241405 3.911 11.087 2.070 -1.4305 -1.0669 1.4266 +28928TIP3 OH241406 6.406 7.842 2.328 -0.3542 -0.4620 -0.0710 +28928TIP3 H141407 6.471 7.782 2.291 -1.0946 -0.3129 -1.7203 +28928TIP3 H241408 6.406 7.824 2.422 3.2883 0.7261 0.2812 +28929TIP3 OH241409 10.174 5.241 2.318 0.3825 -0.2003 -0.4860 +28929TIP3 H141410 10.224 5.161 2.304 0.5642 0.1428 -2.0153 +28929TIP3 H241411 10.218 5.306 2.264 0.5805 1.0925 1.1746 +28930TIP3 OH241412 8.456 2.114 21.035 0.8194 -0.0060 -0.1361 +28930TIP3 H141413 8.538 2.163 21.047 0.5021 0.5644 -0.3079 +28930TIP3 H241414 8.400 2.172 20.984 0.9843 -1.1423 -1.7011 +28931TIP3 OH241415 8.069 8.436 2.738 -0.2522 0.1056 -0.4894 +28931TIP3 H141416 8.063 8.530 2.751 -1.0105 -0.0826 0.7457 +28931TIP3 H241417 8.118 8.404 2.813 -1.4602 -0.6468 0.0204 +28932TIP3 OH241418 2.051 2.566 2.340 -0.4463 -0.0523 -0.2090 +28932TIP3 H141419 2.003 2.623 2.280 0.5185 1.0807 0.0446 +28932TIP3 H241420 2.140 2.565 2.306 0.0924 0.4986 1.1078 +28933TIP3 OH241421 2.978 8.765 21.532 0.3742 -0.3990 0.2108 +28933TIP3 H141422 2.892 8.759 21.572 -0.1942 2.1347 -0.4638 +28933TIP3 H241423 2.984 8.687 21.477 -0.6251 -1.6496 1.8115 +28934TIP3 OH241424 0.348 8.112 20.037 -0.2822 0.2500 0.0880 +28934TIP3 H141425 0.327 8.108 19.944 -1.0837 3.4443 -0.0006 +28934TIP3 H241426 0.264 8.098 20.081 0.1993 -1.8908 0.4370 +28935TIP3 OH241427 1.373 6.662 2.102 0.2294 0.0719 0.4082 +28935TIP3 H141428 1.332 6.587 2.061 -0.0014 0.8250 -0.7839 +28935TIP3 H241429 1.424 6.625 2.175 -0.0661 -1.1909 -0.0046 +28936TIP3 OH241430 4.330 8.344 3.551 0.2308 0.0370 -0.5243 +28936TIP3 H141431 4.260 8.410 3.554 -1.4227 -1.6244 -0.4157 +28936TIP3 H241432 4.289 8.265 3.586 2.1203 -1.0847 -0.7225 +28937TIP3 OH241433 3.340 6.748 21.628 0.1289 0.5793 1.1584 +28937TIP3 H141434 3.272 6.681 21.626 -0.1915 0.8819 -1.7982 +28937TIP3 H241435 3.297 6.827 21.596 2.2581 0.1876 -3.4306 +28938TIP3 OH241436 11.253 2.638 1.653 0.0008 -0.7605 -0.1019 +28938TIP3 H141437 11.217 2.671 1.571 1.5594 2.0741 0.2215 +28938TIP3 H241438 11.180 2.643 1.715 -0.2488 0.6844 -0.4671 +28939TIP3 OH241439 3.475 6.000 22.098 0.1474 -0.3663 -0.3113 +28939TIP3 H141440 3.462 6.091 22.074 2.3961 0.0265 -0.1872 +28939TIP3 H241441 3.403 5.954 22.055 -0.7835 1.3822 -0.7206 +28940TIP3 OH241442 4.328 3.808 22.460 0.3073 0.0797 0.0097 +28940TIP3 H141443 4.306 3.715 22.459 -0.4835 0.2287 1.2686 +28940TIP3 H241444 4.252 3.851 22.420 0.4778 0.2066 -0.1747 +28941TIP3 OH241445 3.316 8.132 3.331 -0.3128 0.1377 0.5944 +28941TIP3 H141446 3.321 8.221 3.296 -1.0809 -0.7637 -2.0420 +28941TIP3 H241447 3.405 8.097 3.322 0.0863 0.7358 2.0206 +28942TIP3 OH241448 3.922 0.574 2.255 -0.2655 -0.0675 0.2013 +28942TIP3 H141449 3.900 0.547 2.344 -0.0957 1.3501 0.6995 +28942TIP3 H241450 3.959 0.496 2.214 0.3312 -0.5430 1.6089 +28943TIP3 OH241451 11.407 1.567 22.091 -0.1534 -0.0032 0.0163 +28943TIP3 H141452 11.367 1.531 22.012 1.4314 -0.7591 -0.4960 +28943TIP3 H241453 11.340 1.559 22.159 -0.5625 -2.1556 -0.5594 +28944TIP3 OH241454 6.232 7.015 0.793 0.2878 -1.0082 0.8560 +28944TIP3 H141455 6.152 6.995 0.744 0.9233 -1.6534 0.0644 +28944TIP3 H241456 6.222 7.107 0.819 0.5731 -0.1696 -1.7408 +28945TIP3 OH241457 7.234 4.742 19.797 -0.5837 -0.2138 0.6738 +28945TIP3 H141458 7.270 4.673 19.853 0.2491 -1.5266 -1.3578 +28945TIP3 H241459 7.139 4.737 19.809 -0.4294 -0.5886 1.7906 +28946TIP3 OH241460 9.666 1.429 2.758 -0.6784 0.0005 -0.2984 +28946TIP3 H141461 9.651 1.515 2.798 -0.2848 -0.8287 1.7930 +28946TIP3 H241462 9.745 1.441 2.705 -1.4200 1.2447 -1.1829 +28947TIP3 OH241463 9.959 4.797 2.065 -0.7404 -0.4893 0.0629 +28947TIP3 H141464 9.880 4.791 2.010 -0.2364 -2.4013 -0.5314 +28947TIP3 H241465 10.030 4.812 2.003 -0.4399 -0.4252 0.4241 +28948TIP3 OH241466 7.895 5.476 1.270 0.2420 0.2062 0.7715 +28948TIP3 H141467 7.809 5.516 1.259 -0.4900 -1.4710 0.1245 +28948TIP3 H241468 7.951 5.522 1.207 -1.0556 -1.0492 -1.4432 +28949TIP3 OH241469 6.428 6.664 21.546 0.0408 0.2633 -0.2405 +28949TIP3 H141470 6.338 6.636 21.526 -0.6360 1.4468 1.0116 +28949TIP3 H241471 6.429 6.757 21.525 1.4874 -0.0619 -1.8022 +28950TIP3 OH241472 7.317 5.375 22.052 -0.8401 -0.0656 -0.2632 +28950TIP3 H141473 7.339 5.463 22.083 1.2252 -0.3748 -0.7190 +28950TIP3 H241474 7.326 5.381 21.957 -0.1074 -0.8872 -0.2562 +28951TIP3 OH241475 2.628 9.815 1.805 0.8920 -0.1038 -0.6935 +28951TIP3 H141476 2.641 9.832 1.712 -0.6223 1.3935 -0.6915 +28951TIP3 H241477 2.577 9.890 1.836 0.8447 -0.8673 1.2147 +28952TIP3 OH241478 1.892 3.507 19.287 0.0635 0.1506 -0.0381 +28952TIP3 H141479 1.921 3.429 19.335 -0.6561 -0.0653 0.0582 +28952TIP3 H241480 1.863 3.473 19.203 -3.3929 -0.2096 1.1557 +28953TIP3 OH241481 10.981 10.948 22.441 0.1787 -0.5378 -0.1873 +28953TIP3 H141482 10.996 10.856 22.462 1.1458 -0.5230 -0.7171 +28953TIP3 H241483 11.064 10.991 22.462 -0.4770 0.3430 0.6883 +28954TIP3 OH241484 0.602 7.170 2.331 -0.4020 -0.0549 0.1332 +28954TIP3 H141485 0.586 7.192 2.239 1.4758 -1.6853 -0.6768 +28954TIP3 H241486 0.570 7.080 2.340 -1.9787 0.5894 1.5478 +28955TIP3 OH241487 1.289 5.000 20.836 -0.5784 -0.4045 0.2237 +28955TIP3 H141488 1.322 5.055 20.907 -0.1902 0.5872 -0.6910 +28955TIP3 H241489 1.261 5.062 20.768 -0.7032 -1.3219 -0.5894 +28956TIP3 OH241490 5.019 4.209 1.732 0.0423 0.6298 -0.2695 +28956TIP3 H141491 4.928 4.187 1.749 -0.1635 -0.5178 -2.4592 +28956TIP3 H241492 5.062 4.125 1.720 1.0852 1.1993 -0.6262 +28957TIP3 OH241493 2.621 7.306 21.322 -0.0873 -0.3465 0.5342 +28957TIP3 H141494 2.602 7.362 21.397 0.3059 -0.5992 0.8236 +28957TIP3 H241495 2.534 7.277 21.291 -0.2706 0.1299 0.6013 +28958TIP3 OH241496 5.633 4.689 20.719 -0.2827 -0.1809 -0.5054 +28958TIP3 H141497 5.658 4.658 20.806 -2.8239 0.4479 0.5521 +28958TIP3 H241498 5.700 4.753 20.696 0.9428 -1.0259 0.5632 +28959TIP3 OH241499 6.599 8.562 2.590 -0.0900 -0.5146 0.6451 +28959TIP3 H141500 6.547 8.535 2.515 -0.8048 0.6269 0.6974 +28959TIP3 H241501 6.683 8.517 2.580 -0.4790 -1.0233 -0.3791 +28960TIP3 OH241502 2.767 2.696 2.280 -0.4681 -0.0818 0.0126 +28960TIP3 H141503 2.796 2.765 2.221 0.1876 0.1833 0.6212 +28960TIP3 H241504 2.716 2.742 2.347 0.0861 -0.1459 0.4975 +28961TIP3 OH241505 11.048 6.460 19.658 0.1143 0.0638 -0.0200 +28961TIP3 H141506 10.991 6.386 19.636 2.2460 -1.5421 -0.4746 +28961TIP3 H241507 11.068 6.499 19.573 0.3056 0.1434 0.0630 +28962TIP3 OH241508 0.543 9.314 21.065 -0.0556 0.3389 0.1719 +28962TIP3 H141509 0.456 9.277 21.081 -0.0082 0.2972 0.3351 +28962TIP3 H241510 0.604 9.248 21.098 0.0518 0.1064 -0.4882 +28963TIP3 OH241511 3.919 2.155 2.797 0.3934 0.1956 0.1208 +28963TIP3 H141512 3.938 2.068 2.832 -2.8414 -0.5088 0.3796 +28963TIP3 H241513 3.840 2.144 2.744 0.0507 2.9232 -0.1016 +28964TIP3 OH241514 8.654 5.164 2.991 -0.1768 0.2082 0.3684 +28964TIP3 H141515 8.729 5.122 2.948 0.8917 2.2771 0.1016 +28964TIP3 H241516 8.619 5.224 2.926 0.0886 1.7687 1.6108 +28965TIP3 OH241517 0.406 8.597 2.387 1.0574 -0.4196 -0.0447 +28965TIP3 H141518 0.398 8.633 2.298 -0.9507 -0.8300 -0.0795 +28965TIP3 H241519 0.499 8.574 2.395 1.4457 0.3507 -1.7401 +28966TIP3 OH241520 8.170 1.064 20.742 0.4983 0.3606 -0.0359 +28966TIP3 H141521 8.179 1.082 20.836 -1.7017 0.0621 0.2697 +28966TIP3 H241522 8.228 1.128 20.700 3.4965 -1.0796 1.5382 +28967TIP3 OH241523 5.820 7.910 18.568 0.4318 -0.4008 -0.7461 +28967TIP3 H141524 5.898 7.954 18.534 0.8684 -0.1370 0.5437 +28967TIP3 H241525 5.785 7.971 18.633 -0.7310 -0.6221 -1.1471 +28968TIP3 OH241526 1.162 0.497 2.165 -0.5639 -0.2806 -0.0239 +28968TIP3 H141527 1.192 0.533 2.082 1.2678 1.3345 1.2478 +28968TIP3 H241528 1.079 0.455 2.144 0.0035 -0.2593 -2.7229 +28969TIP3 OH241529 7.631 8.392 19.502 0.0136 0.6863 -1.1897 +28969TIP3 H141530 7.552 8.380 19.555 0.2102 0.6766 -0.8980 +28969TIP3 H241531 7.631 8.486 19.481 1.8785 1.5204 1.9488 +28970TIP3 OH241532 2.321 4.088 20.312 -0.0995 0.4382 0.5065 +28970TIP3 H141533 2.265 4.164 20.297 -0.9161 -0.3537 -0.6235 +28970TIP3 H241534 2.317 4.073 20.406 -2.7996 -0.3372 0.3448 +28971TIP3 OH241535 4.286 7.328 2.373 -0.2025 0.4568 0.3693 +28971TIP3 H141536 4.297 7.423 2.380 1.0182 0.4209 -0.6881 +28971TIP3 H241537 4.331 7.305 2.291 -1.3862 -0.8940 0.0694 +28972TIP3 OH241538 3.561 6.982 2.013 0.0374 0.0922 0.0647 +28972TIP3 H141539 3.614 6.938 1.947 0.6104 1.4479 -0.4023 +28972TIP3 H241540 3.509 7.047 1.965 -0.0911 0.5873 0.8444 +28973TIP3 OH241541 7.578 5.921 2.635 0.2144 -0.5152 0.0090 +28973TIP3 H141542 7.672 5.913 2.618 0.9110 1.6501 2.2350 +28973TIP3 H241543 7.545 5.971 2.560 0.6953 -1.7685 -1.0667 +28974TIP3 OH241544 7.928 7.753 0.149 0.3287 -0.2747 -0.2966 +28974TIP3 H141545 7.950 7.836 0.107 0.1976 0.1451 0.4522 +28974TIP3 H241546 7.991 7.746 0.222 -0.0614 -0.5308 0.0189 +28975TIP3 OH241547 10.543 3.936 20.157 -0.1117 0.2001 -0.4235 +28975TIP3 H141548 10.583 3.977 20.234 -1.1720 2.5171 -1.0117 +28975TIP3 H241549 10.463 3.895 20.190 -1.0671 1.9933 -0.3317 +28976TIP3 OH241550 9.792 7.867 22.296 0.2442 -0.0614 -0.3025 +28976TIP3 H141551 9.882 7.899 22.299 0.0753 0.4573 -0.6170 +28976TIP3 H241552 9.773 7.856 22.203 -0.4536 1.1229 -0.3259 +28977TIP3 OH241553 5.671 8.420 22.508 -0.1178 -1.3100 -0.1182 +28977TIP3 H141554 5.737 8.431 22.577 -0.4133 -0.0142 -0.0247 +28977TIP3 H241555 5.684 8.330 22.478 1.4568 -1.2045 0.1468 +28978TIP3 OH241556 6.825 5.565 21.147 -0.2205 -0.0070 -0.2127 +28978TIP3 H141557 6.917 5.543 21.133 -0.5110 -0.2259 -1.9671 +28978TIP3 H241558 6.796 5.602 21.064 -2.2174 -1.7084 -0.3448 +28979TIP3 OH241559 7.285 3.286 1.915 -0.0383 -0.6063 0.4808 +28979TIP3 H141560 7.202 3.331 1.902 0.4659 0.0555 -0.6029 +28979TIP3 H241561 7.298 3.235 1.835 1.6733 1.1127 -0.4282 +28980TIP3 OH241562 4.522 3.060 1.406 0.5168 0.2523 0.1305 +28980TIP3 H141563 4.555 3.032 1.321 0.5940 3.0627 -0.8847 +28980TIP3 H241564 4.438 3.015 1.414 0.4964 -0.0700 -1.4436 +28981TIP3 OH241565 8.643 5.852 0.577 0.0219 -0.0958 0.0787 +28981TIP3 H141566 8.653 5.863 0.483 -0.6010 1.0795 0.1380 +28981TIP3 H241567 8.732 5.864 0.612 0.2947 -0.7692 -0.3646 +28982TIP3 OH241568 9.718 4.746 2.833 0.7203 -0.0055 -0.8503 +28982TIP3 H141569 9.755 4.668 2.793 0.0793 -0.6619 -0.1832 +28982TIP3 H241570 9.638 4.764 2.783 -0.0512 -0.7948 0.0642 +28983TIP3 OH241571 8.342 4.903 19.216 0.3847 0.2244 0.6603 +28983TIP3 H141572 8.341 4.847 19.138 -0.3307 -0.7233 1.3338 +28983TIP3 H241573 8.261 4.953 19.211 1.2020 1.5476 -0.1472 +28984TIP3 OH241574 3.473 6.252 3.673 -0.0432 0.0945 -0.2854 +28984TIP3 H141575 3.530 6.193 3.624 -2.3711 -1.8977 -0.7612 +28984TIP3 H241576 3.466 6.212 3.760 -0.6501 0.3621 -0.2088 +28985TIP3 OH241577 9.514 3.532 2.079 -0.1982 0.2734 0.6703 +28985TIP3 H141578 9.533 3.447 2.119 0.4390 -0.1199 -0.4228 +28985TIP3 H241579 9.563 3.531 1.997 -1.2042 1.1919 0.0365 +28986TIP3 OH241580 3.325 6.410 20.297 0.2000 -0.6410 -0.0165 +28986TIP3 H141581 3.254 6.366 20.343 0.1708 -0.7625 -0.1756 +28986TIP3 H241582 3.400 6.405 20.356 1.0485 -3.4848 -1.1726 +28987TIP3 OH241583 1.826 10.995 2.474 -0.0513 -0.2824 -0.2541 +28987TIP3 H141584 1.753 10.963 2.422 -0.0937 -0.8240 0.1292 +28987TIP3 H241585 1.804 11.086 2.493 -0.9335 -0.6157 0.3780 +28988TIP3 OH241586 11.213 9.997 0.882 0.1816 0.2111 -0.1037 +28988TIP3 H141587 11.235 9.958 0.966 1.2916 -0.2659 -0.6088 +28988TIP3 H241588 11.288 10.051 0.860 -1.5950 3.4221 0.9698 +28989TIP3 OH241589 1.071 7.291 2.082 -0.0057 0.6209 0.1296 +28989TIP3 H141590 1.045 7.235 2.155 0.2495 -0.2966 -0.4664 +28989TIP3 H241591 1.146 7.246 2.043 1.0348 2.0334 0.4007 +28990TIP3 OH241592 3.034 10.090 2.741 -1.0204 -0.5287 -0.3824 +28990TIP3 H141593 3.026 10.178 2.703 0.3859 0.2256 0.9619 +28990TIP3 H241594 2.977 10.092 2.818 -1.2280 -0.9046 -0.5249 +28991TIP3 OH241595 11.367 11.560 3.433 -0.2234 -0.5407 0.5662 +28991TIP3 H141596 11.389 11.538 3.524 2.3158 -0.8592 -0.0679 +28991TIP3 H241597 11.307 11.490 3.406 -1.7030 0.0120 2.1915 +28992TIP3 OH241598 10.979 6.175 2.521 0.6440 0.4200 0.3603 +28992TIP3 H141599 11.064 6.204 2.555 -0.1347 1.6448 1.3409 +28992TIP3 H241600 10.946 6.250 2.471 1.2718 -0.9556 -2.3207 +28993TIP3 OH241601 2.922 10.363 19.675 0.5572 0.1266 0.8685 +28993TIP3 H141602 2.876 10.279 19.673 0.9941 -0.1090 0.7315 +28993TIP3 H241603 2.919 10.389 19.767 0.4714 -0.0671 0.9220 +28994TIP3 OH241604 4.594 7.660 2.951 0.0124 -0.0677 -0.3571 +28994TIP3 H141605 4.598 7.724 3.022 -0.7998 -0.4987 0.0942 +28994TIP3 H241606 4.589 7.713 2.872 -2.3623 0.4899 0.0946 +28995TIP3 OH241607 3.909 7.390 4.154 1.0023 -0.1929 -0.1977 +28995TIP3 H141608 3.827 7.352 4.187 0.1969 0.7864 -1.0178 +28995TIP3 H241609 3.977 7.349 4.207 -0.0844 -0.3689 1.1235 +28996TIP3 OH241610 0.464 0.639 3.573 0.4312 0.9917 0.5390 +28996TIP3 H141611 0.524 0.564 3.573 -0.3325 0.3416 -0.5961 +28996TIP3 H241612 0.511 0.708 3.526 1.1586 1.2610 1.6325 +28997TIP3 OH241613 3.072 6.814 19.688 0.0749 -0.0646 -0.2249 +28997TIP3 H141614 2.994 6.765 19.659 -0.4784 0.9276 -0.4727 +28997TIP3 H241615 3.120 6.753 19.743 -0.0578 -1.2341 -1.3654 +28998TIP3 OH241616 1.060 4.746 21.377 0.0581 -0.0043 0.4918 +28998TIP3 H141617 1.002 4.799 21.322 -0.5051 0.5736 1.6244 +28998TIP3 H241618 1.030 4.656 21.363 -1.6732 0.3431 1.6604 +28999TIP3 OH241619 8.694 4.102 2.381 0.5342 0.3215 -0.0065 +28999TIP3 H141620 8.674 4.009 2.369 1.3762 0.1776 -0.3268 +28999TIP3 H241621 8.706 4.135 2.292 1.4014 0.4649 0.1533 +29000TIP3 OH241622 5.502 7.903 2.112 -0.5709 -0.2231 -0.2779 +29000TIP3 H141623 5.549 7.832 2.068 -0.4583 0.2341 -0.9197 +29000TIP3 H241624 5.571 7.958 2.149 -0.5446 0.7528 -1.6993 +29001TIP3 OH241625 3.921 5.572 20.884 0.2079 -0.4581 0.5989 +29001TIP3 H141626 3.926 5.481 20.914 -1.4262 -0.9862 -0.5698 +29001TIP3 H241627 3.831 5.599 20.904 0.4675 0.6923 0.3062 +29002TIP3 OH241628 3.035 5.698 4.211 -0.6824 0.2969 -0.1296 +29002TIP3 H141629 3.037 5.733 4.122 -0.0320 1.0267 0.1562 +29002TIP3 H241630 3.014 5.605 4.200 2.2482 -0.3389 -1.3056 +29003TIP3 OH241631 2.509 0.474 21.940 -0.1122 -0.2159 0.6133 +29003TIP3 H141632 2.520 0.550 21.998 -0.9537 -0.4743 1.1297 +29003TIP3 H241633 2.596 0.435 21.934 0.2186 0.4806 0.7731 +29004TIP3 OH241634 10.950 2.955 20.028 0.3027 0.1066 0.5228 +29004TIP3 H141635 10.980 2.885 19.970 -0.5871 0.7654 -0.8143 +29004TIP3 H241636 10.855 2.944 20.031 0.4319 -0.9404 3.3057 +29005TIP3 OH241637 6.038 0.022 3.087 0.0726 -0.5478 0.1096 +29005TIP3 H141638 5.991 0.009 3.005 -1.7415 -2.0757 1.3100 +29005TIP3 H241639 6.127 -0.008 3.068 -0.4273 -1.3058 -1.1669 +29006TIP3 OH241640 0.007 6.551 0.993 0.3625 0.2686 -0.3263 +29006TIP3 H141641 0.067 6.557 1.067 1.4717 -2.0989 -0.9199 +29006TIP3 H241642 -0.004 6.641 0.963 1.5069 1.0405 1.4548 +29007TIP3 OH241643 1.976 6.179 19.894 -0.4833 -0.2536 -0.3045 +29007TIP3 H141644 1.991 6.265 19.934 -0.2102 -0.5600 0.2604 +29007TIP3 H241645 1.944 6.125 19.966 -0.4917 -0.6707 -0.6233 +29008TIP3 OH241646 9.747 8.705 19.565 -0.1498 -0.2494 -0.3237 +29008TIP3 H141647 9.751 8.631 19.627 0.4251 -0.1115 -0.1957 +29008TIP3 H241648 9.829 8.701 19.517 0.5067 1.1162 0.6150 +29009TIP3 OH241649 2.030 10.365 20.167 0.0528 0.0254 0.1636 +29009TIP3 H141650 1.952 10.310 20.173 -0.8978 1.0034 -2.1159 +29009TIP3 H241651 2.102 10.302 20.156 -0.8583 -0.8492 -1.1367 +29010TIP3 OH241652 8.145 10.373 21.472 0.4308 -0.2778 -0.3282 +29010TIP3 H141653 8.124 10.452 21.422 -1.4445 0.2215 1.1471 +29010TIP3 H241654 8.060 10.335 21.494 1.2564 -1.6826 0.6168 +29011TIP3 OH241655 7.898 7.748 21.939 0.4619 0.1414 0.2738 +29011TIP3 H141656 7.918 7.806 21.866 0.3020 1.2574 1.0776 +29011TIP3 H241657 7.808 7.719 21.923 0.6920 -0.2368 -0.3562 +29012TIP3 OH241658 6.915 7.662 3.780 0.0516 0.4609 -0.5145 +29012TIP3 H141659 6.975 7.622 3.717 1.2069 -0.1328 0.8891 +29012TIP3 H241660 6.967 7.732 3.820 -0.1805 -0.0317 0.6977 +29013TIP3 OH241661 8.518 2.234 19.095 0.1317 0.3581 -0.2860 +29013TIP3 H141662 8.434 2.196 19.069 -1.2535 1.3279 2.4142 +29013TIP3 H241663 8.524 2.316 19.047 -0.5014 0.3348 -0.4060 +29014TIP3 OH241664 6.689 7.147 21.239 0.5942 -0.1092 0.6408 +29014TIP3 H141665 6.729 7.231 21.216 1.3442 -0.0785 1.9429 +29014TIP3 H241666 6.666 7.155 21.332 -2.0380 -0.3219 0.0919 +29015TIP3 OH241667 11.333 7.705 1.650 0.6750 0.0424 -0.4910 +29015TIP3 H141668 11.316 7.732 1.560 0.1868 -0.9500 -0.7050 +29015TIP3 H241669 11.267 7.638 1.668 0.7288 0.2672 0.6288 +29016TIP3 OH241670 0.083 9.199 20.537 -0.1152 0.1884 0.2421 +29016TIP3 H141671 0.131 9.262 20.484 -1.5762 1.0310 -0.1239 +29016TIP3 H241672 0.085 9.118 20.486 -1.2350 0.9012 -1.0024 +29017TIP3 OH241673 10.235 1.716 2.916 -0.3540 -0.1918 0.4454 +29017TIP3 H141674 10.223 1.672 3.001 -1.3568 0.7697 0.8240 +29017TIP3 H241675 10.277 1.799 2.939 2.4841 -1.2877 -0.3587 +29018TIP3 OH241676 2.452 3.196 2.271 -0.2849 0.0197 -0.0103 +29018TIP3 H141677 2.402 3.168 2.348 -1.2895 0.0398 -0.6442 +29018TIP3 H241678 2.490 3.280 2.297 1.0398 -0.8822 1.1596 +29019TIP3 OH241679 4.076 3.943 2.661 0.3693 -0.5753 -0.3230 +29019TIP3 H141680 4.164 3.917 2.634 0.1364 -1.7735 -0.0026 +29019TIP3 H241681 4.023 3.933 2.583 0.7064 1.3272 -0.8550 +29020TIP3 OH241682 7.245 8.930 1.264 -0.8118 0.3586 -0.1739 +29020TIP3 H141683 7.154 8.903 1.250 -0.7929 -0.1949 0.7133 +29020TIP3 H241684 7.239 9.023 1.284 -1.2561 0.1689 0.6033 +29021TIP3 OH241685 1.702 0.239 18.915 0.4488 -0.3251 -0.1819 +29021TIP3 H141686 1.611 0.216 18.895 0.1355 0.9035 -0.2369 +29021TIP3 H241687 1.717 0.320 18.867 1.7818 -0.8203 -0.6564 +29022TIP3 OH241688 0.343 6.774 20.620 -0.0432 0.4951 -0.2279 +29022TIP3 H141689 0.341 6.822 20.538 1.3360 -0.5601 -0.9177 +29022TIP3 H241690 0.434 6.745 20.629 -0.3558 -0.1064 1.2549 +29023TIP3 OH241691 0.558 0.387 0.089 0.6852 -0.0296 -0.5167 +29023TIP3 H141692 0.578 0.454 0.023 -1.2734 0.4769 -0.6818 +29023TIP3 H241693 0.611 0.312 0.064 -0.3193 -0.0160 -3.0139 +29024TIP3 OH241694 2.785 8.787 0.204 -0.5200 -0.5789 -0.1534 +29024TIP3 H141695 2.786 8.691 0.195 -0.7592 -0.8984 2.3164 +29024TIP3 H241696 2.699 8.805 0.242 0.4043 0.3032 1.6417 +29025TIP3 OH241697 11.406 10.009 3.857 0.2941 0.4198 -0.0938 +29025TIP3 H141698 11.347 10.081 3.881 -1.3463 -1.1774 0.9598 +29025TIP3 H241699 11.347 9.934 3.843 2.0984 -1.4362 1.6456 +29026TIP3 OH241700 2.605 3.694 1.733 -0.5339 -0.3011 -0.0070 +29026TIP3 H141701 2.562 3.749 1.667 0.2823 2.1426 1.3509 +29026TIP3 H241702 2.693 3.678 1.698 -0.1566 0.8577 0.3507 +29027TIP3 OH241703 10.045 9.277 1.559 -0.9420 -0.0496 0.3318 +29027TIP3 H141704 10.031 9.346 1.624 -1.6602 -0.1298 0.2666 +29027TIP3 H241705 10.064 9.323 1.478 -1.4647 0.0702 0.2782 +29028TIP3 OH241706 4.000 7.404 1.296 -0.5965 -0.4092 0.6347 +29028TIP3 H141707 4.060 7.382 1.368 0.1942 -0.2246 0.0437 +29028TIP3 H241708 4.049 7.467 1.243 -0.9345 -0.9974 -0.3878 +29029TIP3 OH241709 3.890 8.008 3.613 0.1959 0.1969 0.2127 +29029TIP3 H141710 3.860 7.950 3.683 -1.8852 0.9593 0.0316 +29029TIP3 H241711 3.905 7.950 3.538 0.3991 -0.3718 0.6869 +29030TIP3 OH241712 6.640 5.407 20.384 -0.0132 1.0315 -0.0830 +29030TIP3 H141713 6.642 5.457 20.466 -0.4263 2.4115 -0.8905 +29030TIP3 H241714 6.575 5.452 20.330 -0.5962 -0.5576 -0.7509 +29031TIP3 OH241715 7.103 7.211 1.094 0.0625 -0.1308 -0.0552 +29031TIP3 H141716 7.039 7.256 1.039 1.0823 1.4234 -0.0611 +29031TIP3 H241717 7.061 7.129 1.118 -1.9838 0.8748 0.0612 +29032TIP3 OH241718 7.280 5.917 22.255 0.3754 -0.0448 -0.1091 +29032TIP3 H141719 7.309 5.902 22.345 0.2001 -1.0893 -0.2099 +29032TIP3 H241720 7.187 5.893 22.255 0.5933 -0.9564 -0.7584 +29033TIP3 OH241721 10.909 6.533 21.847 0.1496 0.2926 -0.7291 +29033TIP3 H141722 10.943 6.593 21.780 0.5936 0.4854 -0.3340 +29033TIP3 H241723 10.833 6.578 21.883 0.8909 0.9465 0.0582 +29034TIP3 OH241724 10.219 6.635 3.052 -0.4383 -0.4174 0.7578 +29034TIP3 H141725 10.178 6.553 3.023 -0.8169 0.0756 -0.1627 +29034TIP3 H241726 10.303 6.639 3.006 -1.0295 0.3568 -0.3105 +29035TIP3 OH241727 1.747 2.571 3.880 0.0341 0.7742 0.4338 +29035TIP3 H141728 1.836 2.580 3.914 -0.1327 1.4040 0.7156 +29035TIP3 H241729 1.729 2.654 3.836 -1.0215 1.3216 1.8430 +29036TIP3 OH241730 3.823 5.684 1.387 0.1322 0.7161 1.0378 +29036TIP3 H141731 3.825 5.656 1.295 -0.2873 0.4075 1.1197 +29036TIP3 H241732 3.768 5.762 1.387 2.2606 2.2961 0.6205 +29037TIP3 OH241733 9.158 3.378 19.564 -0.1523 -0.7609 -0.6101 +29037TIP3 H141734 9.098 3.444 19.529 0.1635 0.7241 1.4628 +29037TIP3 H241735 9.245 3.418 19.559 0.2373 -1.5767 -0.5930 +29038TIP3 OH241736 7.004 8.005 1.623 -0.9153 -0.0579 0.5179 +29038TIP3 H141737 7.024 8.075 1.562 -0.9222 0.2432 0.8555 +29038TIP3 H241738 6.931 7.957 1.583 -0.5506 -0.2039 0.0290 +29039TIP3 OH241739 11.052 5.673 19.808 -0.4448 -0.0641 0.2788 +29039TIP3 H141740 10.960 5.647 19.811 -0.5045 0.0586 -0.3765 +29039TIP3 H241741 11.069 5.688 19.715 0.0912 0.4527 0.4627 +29040TIP3 OH241742 7.082 0.738 21.374 0.1550 -0.6051 0.4459 +29040TIP3 H141743 7.012 0.772 21.318 0.4394 1.6463 1.3403 +29040TIP3 H241744 7.038 0.679 21.435 -0.7155 -0.3669 0.0591 +29041TIP3 OH241745 5.568 10.014 21.040 0.4416 -0.0594 -0.3358 +29041TIP3 H141746 5.617 10.047 21.115 0.6194 -1.0934 0.0208 +29041TIP3 H241747 5.488 9.978 21.078 -0.3825 1.1608 -0.8631 +29042TIP3 OH241748 2.039 5.582 19.260 0.2344 -0.1916 0.6145 +29042TIP3 H141749 2.077 5.581 19.348 0.2811 -0.9815 0.5930 +29042TIP3 H241750 2.063 5.667 19.225 2.1835 -0.7488 0.5242 +29043TIP3 OH241751 1.047 8.502 3.664 0.1758 -0.6861 0.0080 +29043TIP3 H141752 0.954 8.480 3.655 -0.0194 -0.4827 1.3658 +29043TIP3 H241753 1.058 8.523 3.757 0.7911 2.8572 -0.7373 +29044TIP3 OH241754 0.470 8.063 1.313 0.3105 0.6747 0.3366 +29044TIP3 H141755 0.491 7.971 1.300 -0.3888 0.3912 1.1025 +29044TIP3 H241756 0.527 8.092 1.384 -0.3846 0.4717 0.9864 +29045TIP3 OH241757 8.297 2.918 21.298 -0.1244 -0.7684 -0.2833 +29045TIP3 H141758 8.234 2.899 21.368 0.0029 0.1246 0.0908 +29045TIP3 H241759 8.316 3.011 21.308 -1.3718 -0.2012 -2.5802 +29046TIP3 OH241760 7.696 4.081 2.784 0.2318 -0.0756 -0.0815 +29046TIP3 H141761 7.681 4.022 2.710 0.3575 -1.1916 0.7675 +29046TIP3 H241762 7.721 4.164 2.743 2.0471 -1.1366 -1.2778 +29047TIP3 OH241763 11.164 6.567 21.096 0.2960 -0.9335 0.2433 +29047TIP3 H141764 11.148 6.552 21.189 -0.8552 3.9551 1.1102 +29047TIP3 H241765 11.249 6.610 21.093 0.8108 -1.9883 -1.1450 +29048TIP3 OH241766 9.314 4.859 22.482 -0.0504 -0.0467 0.6167 +29048TIP3 H141767 9.293 4.791 22.418 0.7500 2.0495 -2.0686 +29048TIP3 H241768 9.231 4.873 22.529 -1.9210 0.9329 -2.6550 +29049TIP3 OH241769 4.446 6.937 22.382 0.0767 -0.4432 -0.2523 +29049TIP3 H141770 4.366 6.962 22.335 0.8762 0.9032 -0.9616 +29049TIP3 H241771 4.512 6.927 22.313 0.6365 -1.0374 0.3660 +29050TIP3 OH241772 2.922 2.391 1.537 -0.1134 0.5042 0.1597 +29050TIP3 H141773 3.005 2.436 1.526 -0.1053 0.6538 0.7968 +29050TIP3 H241774 2.868 2.420 1.462 -0.7062 2.9091 1.4215 +29051TIP3 OH241775 10.374 3.509 19.966 0.2560 -0.5597 0.3780 +29051TIP3 H141776 10.432 3.540 19.896 -1.1644 1.8288 0.1334 +29051TIP3 H241777 10.305 3.461 19.920 -1.1335 1.7172 -0.0669 +29052TIP3 OH241778 7.647 10.670 20.686 0.1184 -0.2905 0.1847 +29052TIP3 H141779 7.617 10.732 20.752 -0.1210 0.9389 -1.0498 +29052TIP3 H241780 7.637 10.584 20.728 -0.6992 0.4049 1.4737 +29053TIP3 OH241781 5.141 3.529 20.191 0.1548 0.3648 0.1276 +29053TIP3 H141782 5.196 3.512 20.114 -2.0014 -1.4926 -1.1307 +29053TIP3 H241783 5.168 3.461 20.254 -0.7169 -0.6380 -0.5432 +29054TIP3 OH241784 10.238 5.166 20.591 -0.3180 0.2484 -0.0843 +29054TIP3 H141785 10.266 5.203 20.674 -0.0498 -0.7870 0.3048 +29054TIP3 H241786 10.205 5.240 20.541 0.9528 1.1326 0.3472 +29055TIP3 OH241787 9.833 7.669 1.457 0.1842 0.1497 -0.1841 +29055TIP3 H141788 9.859 7.750 1.500 0.0253 -0.1428 0.4879 +29055TIP3 H241789 9.903 7.651 1.395 0.7419 0.2634 0.3946 +29056TIP3 OH241790 4.995 2.526 3.427 0.5386 -0.0705 -0.5273 +29056TIP3 H141791 4.934 2.536 3.354 0.7942 2.2560 -0.4904 +29056TIP3 H241792 4.971 2.596 3.488 0.5502 -1.7217 1.5052 +29057TIP3 OH241793 3.583 5.283 0.387 0.1994 -0.1329 -0.2244 +29057TIP3 H141794 3.533 5.210 0.424 -0.1988 0.1552 -0.1904 +29057TIP3 H241795 3.519 5.353 0.376 0.9410 0.9474 1.7296 +29058TIP3 OH241796 6.386 7.347 1.537 -0.5130 -0.1928 -0.2673 +29058TIP3 H141797 6.364 7.270 1.591 -0.4239 -0.4749 -0.6270 +29058TIP3 H241798 6.347 7.421 1.583 -3.4697 -0.8049 -1.5561 +29059TIP3 OH241799 3.912 7.344 1.722 0.1073 -0.1366 -0.1865 +29059TIP3 H141800 3.900 7.283 1.650 0.3516 0.9060 -1.1475 +29059TIP3 H241801 3.836 7.330 1.778 0.6451 -1.9752 0.1432 +29060TIP3 OH241802 0.959 5.091 2.838 -0.1625 -0.1435 0.1771 +29060TIP3 H141803 1.035 5.042 2.805 0.9169 0.0336 2.2298 +29060TIP3 H241804 0.995 5.174 2.869 -1.7430 1.3839 -1.8008 +29061TIP3 OH241805 5.886 3.045 3.993 -0.0205 -0.4661 -0.1154 +29061TIP3 H141806 5.828 3.108 4.035 0.0680 0.1889 -0.9335 +29061TIP3 H241807 5.827 2.982 3.951 -0.2417 0.9008 -2.0212 +29062TIP3 OH241808 2.736 0.484 1.754 0.3416 0.4436 -0.1823 +29062TIP3 H141809 2.787 0.403 1.744 0.3150 0.2411 1.0604 +29062TIP3 H241810 2.787 0.551 1.709 0.3865 -0.2476 -1.1952 +29063TIP3 OH241811 7.379 1.923 0.190 -0.6014 -0.1176 0.4666 +29063TIP3 H141812 7.330 1.876 0.258 -1.3000 1.0227 0.7766 +29063TIP3 H241813 7.346 1.888 0.108 -2.1203 0.7754 0.6688 +29064TIP3 OH241814 0.103 8.113 0.708 0.4012 0.1695 -0.1953 +29064TIP3 H141815 0.137 8.068 0.786 0.8725 -0.1556 -0.5848 +29064TIP3 H241816 0.096 8.205 0.736 3.1187 0.5835 -0.5197 +29065TIP3 OH241817 8.607 0.045 20.825 0.2493 0.1954 -0.1529 +29065TIP3 H141818 8.608 0.117 20.887 1.0260 0.0635 -0.0070 +29065TIP3 H241819 8.516 0.041 20.794 -0.1776 0.1734 1.0688 +29066TIP3 OH241820 6.648 0.088 1.304 0.0594 0.3698 -0.1276 +29066TIP3 H141821 6.665 0.105 1.397 0.1933 1.5081 -0.3400 +29066TIP3 H241822 6.566 0.038 1.303 -0.1299 0.6527 0.5899 +29067TIP3 OH241823 2.424 1.094 1.816 0.2533 -0.1225 -0.1631 +29067TIP3 H141824 2.411 1.082 1.910 0.3974 0.9997 0.0238 +29067TIP3 H241825 2.352 1.151 1.790 0.8158 0.4411 -0.5128 +29068TIP3 OH241826 9.861 7.419 18.615 0.4840 -0.3243 -0.4535 +29068TIP3 H141827 9.785 7.417 18.557 0.1025 -1.6181 0.0482 +29068TIP3 H241828 9.895 7.329 18.612 2.3541 0.3715 -1.1281 +29069TIP3 OH241829 9.045 2.839 21.229 0.0479 -0.2857 0.2368 +29069TIP3 H141830 9.100 2.838 21.151 -0.2148 -2.0589 0.0358 +29069TIP3 H241831 8.957 2.860 21.197 -0.2758 -2.0875 -0.1396 +29070TIP3 OH241832 0.003 8.845 18.891 0.0227 -0.2909 0.0853 +29070TIP3 H141833 0.012 8.797 18.808 -3.0920 0.7786 -1.0087 +29070TIP3 H241834 0.043 8.787 18.956 1.1300 -1.9105 -1.9128 +29071TIP3 OH241835 0.539 2.590 22.172 -0.2337 0.0913 0.8041 +29071TIP3 H141836 0.484 2.667 22.157 -0.2149 0.6557 3.1823 +29071TIP3 H241837 0.493 2.542 22.241 0.7835 -0.9707 0.7609 +29072TIP3 OH241838 8.346 2.133 3.550 0.3440 -0.0769 0.2608 +29072TIP3 H141839 8.312 2.045 3.535 -1.4080 0.5446 0.3579 +29072TIP3 H241840 8.346 2.142 3.646 -2.0860 0.9053 0.2604 +29073TIP3 OH241841 5.806 7.831 2.394 0.0199 0.1581 -0.3637 +29073TIP3 H141842 5.808 7.735 2.401 2.2120 0.0987 -1.0890 +29073TIP3 H241843 5.837 7.862 2.480 3.1973 0.0379 -1.3379 +29074TIP3 OH241844 9.913 7.081 22.265 0.0342 0.4028 -0.2617 +29074TIP3 H141845 9.974 7.042 22.203 0.1633 3.2581 -2.1105 +29074TIP3 H241846 9.963 7.089 22.346 -0.2699 -3.7592 0.5566 +29075TIP3 OH241847 1.511 6.373 19.676 -0.3756 0.1563 0.1052 +29075TIP3 H141848 1.600 6.352 19.648 -0.1884 1.9770 -0.8268 +29075TIP3 H241849 1.464 6.290 19.671 1.4180 -0.9904 1.2872 +29076TIP3 OH241850 1.998 6.771 3.487 0.3063 0.3609 -0.3270 +29076TIP3 H141851 1.906 6.747 3.475 0.5383 -1.5281 1.1856 +29076TIP3 H241852 2.036 6.766 3.399 -1.0207 1.2055 -0.9736 +29077TIP3 OH241853 3.458 4.322 3.043 1.0492 0.4470 0.1059 +29077TIP3 H141854 3.418 4.292 3.125 1.8510 -1.3347 -0.1187 +29077TIP3 H241855 3.432 4.257 2.978 -0.0388 2.1348 -1.2332 +29078TIP3 OH241856 4.211 0.226 0.244 0.1793 -0.0464 -0.1852 +29078TIP3 H141857 4.207 0.318 0.269 -0.7074 -0.0072 -0.4246 +29078TIP3 H241858 4.272 0.223 0.170 1.3666 0.1116 0.7671 +29079TIP3 OH241859 11.341 0.110 1.006 0.1728 -0.4183 0.8656 +29079TIP3 H141860 11.344 0.019 0.979 -0.5374 0.0044 -0.7866 +29079TIP3 H241861 11.287 0.153 0.940 1.1356 1.3532 1.1513 +29080TIP3 OH241862 0.562 3.919 0.672 -0.1192 0.5541 -0.1968 +29080TIP3 H141863 0.488 3.968 0.636 -0.0407 0.0971 -0.9979 +29080TIP3 H241864 0.634 3.936 0.611 0.1594 0.1936 0.0306 +29081TIP3 OH241865 2.390 7.994 3.049 0.0970 0.2631 0.0097 +29081TIP3 H141866 2.300 7.986 3.015 0.4517 1.4963 -1.3404 +29081TIP3 H241867 2.444 7.948 2.983 0.5278 0.1149 0.4606 +29082TIP3 OH241868 4.442 1.618 1.461 -0.6175 -0.3665 -0.6091 +29082TIP3 H141869 4.533 1.641 1.442 -0.5717 -0.2239 -0.2260 +29082TIP3 H241870 4.447 1.572 1.545 -1.0020 0.3849 -0.1725 +29083TIP3 OH241871 7.491 10.571 1.888 0.3296 0.4951 -0.4455 +29083TIP3 H141872 7.542 10.593 1.809 -0.3655 1.1234 -0.7318 +29083TIP3 H241873 7.407 10.615 1.875 -0.0666 -0.0244 0.3062 +29084TIP3 OH241874 10.332 11.362 20.150 -0.8348 -0.3207 -0.5358 +29084TIP3 H141875 10.348 11.278 20.194 -3.3886 -0.6709 -0.1082 +29084TIP3 H241876 10.313 11.423 20.221 1.2415 0.7453 -0.8280 +29085TIP3 OH241877 1.529 9.221 2.504 0.3895 0.4369 -0.0470 +29085TIP3 H141878 1.576 9.300 2.531 0.2905 -0.2673 2.4267 +29085TIP3 H241879 1.597 9.163 2.469 1.0792 0.2795 1.4612 +29086TIP3 OH241880 6.263 4.882 1.781 -0.6452 0.9453 0.0591 +29086TIP3 H141881 6.331 4.815 1.780 -1.1326 0.4188 0.9292 +29086TIP3 H241882 6.255 4.909 1.689 -0.3563 -0.1009 -0.2921 +29087TIP3 OH241883 8.020 4.820 3.208 0.9200 0.4930 0.4140 +29087TIP3 H141884 8.083 4.892 3.206 0.2939 1.0411 -0.0952 +29087TIP3 H241885 8.072 4.742 3.190 1.2751 1.1030 -1.4220 +29088TIP3 OH241886 9.044 8.904 20.878 -0.1314 0.3539 -0.2203 +29088TIP3 H141887 9.108 8.963 20.838 -0.0518 2.6492 2.8982 +29088TIP3 H241888 9.096 8.839 20.925 -0.0298 1.4806 1.2910 +29089TIP3 OH241889 7.861 8.906 0.731 0.0951 0.5732 0.1323 +29089TIP3 H141890 7.900 8.965 0.666 -0.4153 -0.0982 -0.8068 +29089TIP3 H241891 7.800 8.852 0.681 2.3208 -2.5024 0.4219 +29090TIP3 OH241892 3.408 4.999 1.817 -0.0955 1.1581 -0.2188 +29090TIP3 H141893 3.391 4.973 1.908 -1.2739 -0.9790 -0.9788 +29090TIP3 H241894 3.332 5.051 1.792 -0.5689 0.3623 -0.4603 +29091TIP3 OH241895 4.695 7.411 20.462 -0.1022 0.4007 0.5239 +29091TIP3 H141896 4.758 7.375 20.400 1.6524 1.0204 1.8899 +29091TIP3 H241897 4.644 7.474 20.411 -0.3701 -0.8920 -0.8572 +29092TIP3 OH241898 2.754 3.670 2.960 -0.1674 -0.1960 0.1127 +29092TIP3 H141899 2.837 3.680 2.914 -1.7173 0.5023 -2.7540 +29092TIP3 H241900 2.704 3.749 2.938 -2.2687 -1.4240 0.1752 +29093TIP3 OH241901 9.150 11.478 0.167 -0.1787 -0.3627 -0.6075 +29093TIP3 H141902 9.121 11.554 0.118 -0.1336 0.2534 0.2964 +29093TIP3 H241903 9.120 11.495 0.257 1.8696 -0.3055 0.1025 +29094TIP3 OH241904 5.824 2.420 1.390 -0.2178 -0.0077 -0.1821 +29094TIP3 H141905 5.764 2.460 1.327 0.6977 1.1904 -0.3410 +29094TIP3 H241906 5.876 2.494 1.423 0.7647 -0.9264 0.3849 +29095TIP3 OH241907 5.003 7.923 21.234 -0.6723 -0.2577 -0.4148 +29095TIP3 H141908 4.988 8.015 21.211 -0.9503 -0.1130 0.3217 +29095TIP3 H241909 4.916 7.887 21.248 -0.5504 -0.5762 -0.4669 +29096TIP3 OH241910 2.832 7.227 3.587 0.2483 0.3696 0.0381 +29096TIP3 H141911 2.814 7.315 3.552 -0.6212 1.0429 2.0762 +29096TIP3 H241912 2.885 7.242 3.665 0.3037 -0.9586 0.2800 +29097TIP3 OH241913 4.715 7.049 1.926 0.4376 0.5851 0.1742 +29097TIP3 H141914 4.778 7.107 1.884 1.8091 -0.3218 0.8835 +29097TIP3 H241915 4.767 6.998 1.988 -0.8457 -0.8469 0.1465 +29098TIP3 OH241916 6.467 5.889 3.550 -0.3271 -0.0153 0.1408 +29098TIP3 H141917 6.428 5.895 3.462 0.2662 2.2202 -0.0358 +29098TIP3 H241918 6.495 5.797 3.557 0.6827 -0.0136 -2.4979 +29099TIP3 OH241919 2.763 6.097 2.663 0.2376 0.1216 0.1244 +29099TIP3 H141920 2.808 6.016 2.687 -0.0555 0.2085 1.0200 +29099TIP3 H241921 2.762 6.097 2.568 0.3208 -0.8833 0.1153 +29100TIP3 OH241922 11.584 1.235 19.978 -0.2496 0.6818 -0.2730 +29100TIP3 H141923 11.581 1.221 19.883 -2.0979 1.7188 -0.4125 +29100TIP3 H241924 11.520 1.175 20.014 0.2408 0.4921 0.3041 +29101TIP3 OH241925 3.278 2.718 22.014 0.1203 0.3801 0.0703 +29101TIP3 H141926 3.323 2.644 22.054 0.1006 0.2852 -0.0835 +29101TIP3 H241927 3.217 2.678 21.952 0.9270 0.5595 -0.8626 +29102TIP3 OH241928 5.781 10.100 2.116 0.6439 -0.3497 -0.2529 +29102TIP3 H141929 5.874 10.119 2.109 0.6034 -0.0445 0.0534 +29102TIP3 H241930 5.771 10.056 2.201 0.3797 0.3864 0.1013 +29103TIP3 OH241931 3.874 5.291 21.376 -0.0337 -0.6030 -0.2397 +29103TIP3 H141932 3.784 5.262 21.394 0.5281 -1.6200 1.0517 +29103TIP3 H241933 3.917 5.213 21.340 0.0504 0.2040 -2.0047 +29104TIP3 OH241934 1.198 5.524 1.599 0.2320 -0.3242 0.0578 +29104TIP3 H141935 1.223 5.437 1.632 2.8038 0.1945 -0.3218 +29104TIP3 H241936 1.264 5.583 1.635 0.2455 1.0239 -1.9978 +29105TIP3 OH241937 10.329 8.187 2.227 -0.1311 0.3376 0.0046 +29105TIP3 H141938 10.415 8.225 2.244 0.6210 -1.5922 0.8338 +29105TIP3 H241939 10.331 8.163 2.134 -0.5974 2.1524 -0.5169 +29106TIP3 OH241940 8.423 0.883 20.990 -0.2179 -0.0551 -0.2191 +29106TIP3 H141941 8.432 0.927 20.906 -0.6329 0.0818 -0.1976 +29106TIP3 H241942 8.371 0.805 20.972 0.3268 -0.4246 -0.2133 +29107TIP3 OH241943 1.322 5.381 22.334 0.1194 0.3316 -0.5668 +29107TIP3 H141944 1.388 5.343 22.392 -1.2657 -0.9235 0.2693 +29107TIP3 H241945 1.306 5.313 22.268 -0.9595 0.2402 -0.2282 +29108TIP3 OH241946 8.106 8.045 20.640 -0.3260 0.0523 -0.8486 +29108TIP3 H141947 8.136 8.010 20.724 0.5241 0.8148 -0.8217 +29108TIP3 H241948 8.049 7.977 20.604 0.7259 -1.0456 -0.4773 +29109TIP3 OH241949 11.502 8.164 3.342 -0.6587 0.0589 0.6946 +29109TIP3 H141950 11.411 8.148 3.369 -0.1217 -1.0133 1.9546 +29109TIP3 H241951 11.554 8.102 3.394 0.7157 -0.0063 -0.6961 +29110TIP3 OH241952 9.771 8.859 4.142 -0.5157 -0.0085 0.1815 +29110TIP3 H141953 9.785 8.935 4.199 -1.4025 -0.9675 1.7357 +29110TIP3 H241954 9.813 8.787 4.188 -0.4886 -0.6537 -0.8285 +29111TIP3 OH241955 5.832 10.898 1.776 0.0060 0.3895 -0.3244 +29111TIP3 H141956 5.778 10.912 1.698 -0.4266 0.9467 0.0684 +29111TIP3 H241957 5.770 10.869 1.843 0.5105 -0.9926 -0.4245 +29112TIP3 OH241958 10.453 0.100 0.440 0.0737 0.1097 0.1555 +29112TIP3 H141959 10.414 0.161 0.377 -2.5932 -0.2424 1.3378 +29112TIP3 H241960 10.413 0.016 0.420 1.0644 -0.5268 0.7788 +29113TIP3 OH241961 0.886 2.067 2.858 -0.1313 0.4343 -0.2420 +29113TIP3 H141962 0.887 1.991 2.800 1.5834 0.4856 -0.3388 +29113TIP3 H241963 0.868 2.031 2.945 -1.6038 0.2270 -0.5939 +29114TIP3 OH241964 7.190 2.489 20.732 0.5864 0.1668 0.0660 +29114TIP3 H141965 7.099 2.463 20.716 0.8030 -1.3966 1.2134 +29114TIP3 H241966 7.198 2.574 20.688 -0.9768 -0.3753 -1.3707 +29115TIP3 OH241967 10.744 0.605 1.176 -0.6893 -0.0232 0.4563 +29115TIP3 H141968 10.753 0.657 1.096 -0.5965 -0.9229 -0.1395 +29115TIP3 H241969 10.707 0.665 1.240 -1.0924 0.6238 -0.3637 +29116TIP3 OH241970 8.394 6.393 22.272 -0.2495 0.5234 -0.2882 +29116TIP3 H141971 8.454 6.350 22.211 -0.9376 0.4259 -0.9122 +29116TIP3 H241972 8.447 6.411 22.349 0.7525 1.0181 -1.0633 +29117TIP3 OH241973 10.276 3.012 3.481 0.3292 0.1475 -0.2187 +29117TIP3 H141974 10.211 3.034 3.548 0.3661 -0.9088 0.1858 +29117TIP3 H241975 10.294 3.095 3.437 1.0712 1.1190 1.7551 +29118TIP3 OH241976 10.567 5.846 0.897 0.1164 -0.0149 0.1098 +29118TIP3 H141977 10.571 5.919 0.959 2.3738 -0.2534 0.3400 +29118TIP3 H241978 10.547 5.887 0.813 -1.1608 0.5359 0.6559 +29119TIP3 OH241979 8.284 3.969 20.273 0.0798 -0.0181 -0.3725 +29119TIP3 H141980 8.359 3.910 20.269 -0.9806 -1.3997 -0.4607 +29119TIP3 H241981 8.323 4.057 20.270 1.6336 -0.6936 -1.2374 +29120TIP3 OH241982 3.131 2.854 3.607 -0.6362 0.3805 0.2559 +29120TIP3 H141983 3.108 2.764 3.583 1.8659 -0.6601 1.4182 +29120TIP3 H241984 3.167 2.891 3.526 1.7081 -0.9630 0.5697 +29121TIP3 OH241985 8.423 2.672 2.315 -0.1128 0.6643 -0.2292 +29121TIP3 H141986 8.420 2.642 2.406 2.4249 -0.0397 -0.3125 +29121TIP3 H241987 8.376 2.604 2.266 2.3238 -1.4025 0.0821 +29122TIP3 OH241988 4.724 4.048 20.782 0.1891 -0.0820 0.3676 +29122TIP3 H141989 4.814 4.015 20.789 0.1380 -0.3845 -0.2945 +29122TIP3 H241990 4.672 3.970 20.762 -0.4014 -0.1102 1.8562 +29123TIP3 OH241991 2.033 10.000 21.338 -0.6185 1.0271 0.5119 +29123TIP3 H141992 2.043 9.990 21.243 1.3751 -1.4075 0.8568 +29123TIP3 H241993 1.939 9.996 21.353 -0.8834 -0.7127 -1.2383 +29124TIP3 OH241994 4.589 2.409 3.804 -0.0486 0.4364 0.4662 +29124TIP3 H141995 4.650 2.341 3.834 -1.2497 -0.1576 1.6645 +29124TIP3 H241996 4.628 2.491 3.835 -0.6468 -0.0666 2.7180 +29125TIP3 OH241997 1.938 11.516 2.666 -0.2930 0.0231 -0.6219 +29125TIP3 H141998 1.897 11.503 2.580 1.3357 0.8724 -1.5694 +29125TIP3 H241999 2.022 11.557 2.646 -0.5611 1.7516 1.4796 +29126TIP3 OH242000 10.508 3.247 22.119 -0.0146 0.4121 0.3885 +29126TIP3 H142001 10.442 3.244 22.050 -0.3840 -1.4884 0.7686 +29126TIP3 H242002 10.576 3.186 22.089 0.4474 0.5682 1.0964 +29127TIP3 OH242003 8.591 3.837 1.589 0.0521 -0.5662 -0.1076 +29127TIP3 H142004 8.519 3.776 1.572 0.3236 -0.4964 -1.5595 +29127TIP3 H242005 8.651 3.826 1.516 -1.0822 3.1697 -1.8558 +29128TIP3 OH242006 6.298 2.638 22.438 -0.4357 -0.4168 -0.1155 +29128TIP3 H142007 6.387 2.663 22.464 -0.4530 0.0923 -0.5297 +29128TIP3 H242008 6.307 2.548 22.406 -0.0794 -0.3900 -0.0937 +29129TIP3 OH242009 1.498 0.864 3.302 -0.0749 -0.4228 -0.4842 +29129TIP3 H142010 1.514 0.775 3.334 -1.7135 -0.0802 1.4279 +29129TIP3 H242011 1.581 0.909 3.318 0.6331 -1.4497 -1.0636 +29130TIP3 OH242012 6.110 7.791 -0.027 0.3352 -0.3810 0.7516 +29130TIP3 H142013 6.141 7.752 0.056 -3.0243 -3.3676 0.8280 +29130TIP3 H242014 6.015 7.781 -0.024 -0.0382 0.7513 -2.8816 +29131TIP3 OH242015 2.298 8.538 20.712 0.1553 0.0561 0.4078 +29131TIP3 H142016 2.317 8.496 20.796 2.2473 0.2256 0.0778 +29131TIP3 H242017 2.328 8.475 20.646 -2.4861 -0.5772 -0.3418 +29132TIP3 OH242018 10.397 6.742 1.853 -0.2879 -0.8723 0.4309 +29132TIP3 H142019 10.419 6.806 1.921 1.0690 -1.2815 0.4032 +29132TIP3 H242020 10.392 6.659 1.899 -3.4574 -0.6612 0.7368 +29133TIP3 OH242021 2.325 5.263 1.214 -0.3167 0.4668 -0.4241 +29133TIP3 H142022 2.290 5.200 1.277 -0.9174 0.8557 -0.3618 +29133TIP3 H242023 2.276 5.344 1.231 0.5973 1.0241 -0.3470 +29134TIP3 OH242024 4.251 3.545 0.611 0.2841 0.5004 -0.0773 +29134TIP3 H142025 4.165 3.532 0.651 -0.0749 -0.3837 -1.0920 +29134TIP3 H242026 4.294 3.610 0.667 -1.4198 1.7101 -0.0913 +29135TIP3 OH242027 7.935 4.192 22.279 0.1272 0.2847 0.0336 +29135TIP3 H142028 7.931 4.223 22.188 2.3265 0.5339 -0.0435 +29135TIP3 H242029 7.943 4.097 22.271 -0.9950 0.1782 0.0412 +29136TIP3 OH242030 2.413 5.411 22.074 -0.3447 -0.6660 0.1053 +29136TIP3 H142031 2.365 5.460 22.141 -0.8370 -0.1491 -0.6051 +29136TIP3 H242032 2.348 5.396 22.005 -0.1805 -2.2869 0.2775 +29137TIP3 OH242033 6.148 2.380 20.910 -0.3566 0.0658 -0.1329 +29137TIP3 H142034 6.077 2.359 20.971 -0.5603 -0.6655 -0.6075 +29137TIP3 H242035 6.152 2.304 20.852 -0.9021 1.2288 -1.7324 +29138TIP3 OH242036 4.550 11.007 20.344 -0.0856 0.1284 -0.1792 +29138TIP3 H142037 4.553 10.913 20.329 -0.7195 -0.0233 0.5776 +29138TIP3 H242038 4.563 11.017 20.438 0.1667 0.8071 -0.2800 +29139TIP3 OH242039 4.957 7.099 4.394 -0.1379 -0.1994 -0.5617 +29139TIP3 H142040 4.887 7.060 4.446 -0.9265 2.2484 0.3472 +29139TIP3 H242041 4.944 7.065 4.305 -1.6780 -0.7863 -0.1332 +29140TIP3 OH242042 9.539 8.886 4.010 0.1564 0.8614 0.5014 +29140TIP3 H142043 9.559 8.877 3.916 0.4427 -0.8224 0.6949 +29140TIP3 H242044 9.624 8.877 4.053 -0.1894 -0.1867 1.0010 +29141TIP3 OH242045 -0.004 5.636 0.863 0.6589 0.4478 0.3465 +29141TIP3 H142046 0.089 5.659 0.852 -0.0458 4.7104 1.5025 +29141TIP3 H242047 -0.036 5.698 0.928 -2.9997 -1.0706 0.2093 +29142TIP3 OH242048 4.216 10.770 0.255 -0.5348 0.1993 -0.3602 +29142TIP3 H142049 4.233 10.797 0.164 -1.4633 -1.8572 -1.2037 +29142TIP3 H242050 4.122 10.781 0.266 -0.7415 -1.3706 -0.3231 +29143TIP3 OH242051 10.654 6.490 2.129 -0.0818 0.0454 -0.0634 +29143TIP3 H142052 10.589 6.425 2.158 1.2916 -0.7477 1.4049 +29143TIP3 H242053 10.606 6.573 2.129 -1.7877 -0.8756 -1.6633 +29144TIP3 OH242054 1.990 6.951 3.893 0.1666 -0.0617 -0.4953 +29144TIP3 H142055 1.990 7.028 3.949 0.7881 0.7264 -1.5433 +29144TIP3 H242056 1.908 6.958 3.844 0.5119 0.2730 -1.0318 +29145TIP3 OH242057 4.760 6.589 18.893 -0.0582 -0.3435 0.1957 +29145TIP3 H142058 4.676 6.563 18.931 0.7487 -0.7971 1.7421 +29145TIP3 H242059 4.748 6.681 18.871 -0.5480 -0.0220 1.6654 +29146TIP3 OH242060 6.835 7.427 20.066 0.1985 0.7845 0.1713 +29146TIP3 H142061 6.793 7.367 20.128 0.2332 -0.6773 -1.1497 +29146TIP3 H242062 6.764 7.458 20.011 0.3961 0.7929 -0.0796 +29147TIP3 OH242063 6.169 7.016 19.993 0.1498 -0.5556 -0.2421 +29147TIP3 H142064 6.114 6.967 19.933 -1.0679 0.3893 0.0522 +29147TIP3 H242065 6.211 7.082 19.939 1.6567 -1.7767 -0.6081 +29148TIP3 OH242066 9.074 3.722 19.730 -0.2688 -0.1026 0.3245 +29148TIP3 H142067 9.149 3.767 19.690 1.0067 -0.3875 2.2201 +29148TIP3 H242068 9.006 3.722 19.663 1.6351 -0.3579 -1.7080 +29149TIP3 OH242069 4.182 7.358 1.717 0.3305 0.1732 0.2989 +29149TIP3 H142070 4.186 7.265 1.693 -0.8541 0.0765 0.3978 +29149TIP3 H242071 4.089 7.374 1.735 0.5818 1.2767 0.7061 +29150TIP3 OH242072 3.634 6.486 3.694 0.1043 -0.2291 -0.1020 +29150TIP3 H142073 3.631 6.550 3.622 1.3402 -1.1842 -1.0453 +29150TIP3 H242074 3.580 6.413 3.663 1.2154 -0.9483 -0.3984 +29151TIP3 OH242075 2.579 9.537 3.610 0.2303 -0.1535 0.7222 +29151TIP3 H142076 2.619 9.547 3.524 -2.0012 2.4396 -0.1666 +29151TIP3 H242077 2.521 9.461 3.601 1.7597 -1.3739 0.7569 +29152TIP3 OH242078 4.391 7.417 20.640 0.7546 0.2616 0.6219 +29152TIP3 H142079 4.426 7.502 20.614 -0.8909 0.4813 -1.1104 +29152TIP3 H242080 4.389 7.366 20.559 -2.9297 0.3264 0.4933 +29153TIP3 OH242081 0.153 7.361 3.433 -0.1610 -0.2518 0.0703 +29153TIP3 H142082 0.244 7.335 3.416 0.3770 0.3503 1.7836 +29153TIP3 H242083 0.161 7.440 3.486 -1.7197 0.5152 -0.7735 +29154TIP3 OH242084 1.637 7.505 22.133 -0.1011 0.0449 0.0494 +29154TIP3 H142085 1.621 7.477 22.224 1.2238 -0.6068 0.0992 +29154TIP3 H242086 1.700 7.441 22.099 0.1345 0.8344 -1.0334 +29155TIP3 OH242087 9.274 1.786 20.547 0.4985 0.2150 -0.1307 +29155TIP3 H142088 9.299 1.840 20.622 -0.3388 0.9307 -0.3500 +29155TIP3 H242089 9.302 1.697 20.571 -0.1738 0.3470 1.2379 +29156TIP3 OH242090 3.665 7.519 1.643 -0.4300 0.1363 -0.2018 +29156TIP3 H142091 3.760 7.521 1.632 -0.2337 -0.1159 1.2671 +29156TIP3 H242092 3.636 7.445 1.590 0.4359 -0.9765 0.8052 +29157TIP3 OH242093 10.840 10.947 20.496 0.0073 0.1321 -0.2231 +29157TIP3 H142094 10.928 10.924 20.523 0.6611 0.2063 -2.1346 +29157TIP3 H242095 10.785 10.925 20.572 1.3957 -1.7949 0.3122 +29158TIP3 OH242096 0.768 4.531 3.474 -0.5541 -0.1738 -0.2385 +29158TIP3 H142097 0.857 4.561 3.457 0.2229 -0.6097 2.4888 +29158TIP3 H242098 0.761 4.448 3.428 0.0189 0.4109 -1.4256 +29159TIP3 OH242099 8.089 6.544 21.354 -0.0515 -0.8719 0.1808 +29159TIP3 H142100 8.178 6.573 21.377 -0.6021 -0.6682 2.2951 +29159TIP3 H242101 8.032 6.614 21.387 -1.0250 -0.9723 -1.1880 +29160TIP3 OH242102 8.322 7.187 0.545 0.3820 0.2295 -0.6794 +29160TIP3 H142103 8.295 7.256 0.605 0.3577 -0.2687 -0.1135 +29160TIP3 H242104 8.241 7.144 0.519 0.5976 -1.7940 1.6523 +29161TIP3 OH242105 3.715 5.467 1.518 -0.2441 -0.2713 0.1882 +29161TIP3 H142106 3.620 5.468 1.521 -0.2597 -0.9824 0.2706 +29161TIP3 H242107 3.739 5.545 1.468 -0.9966 -1.6197 -2.4963 +29162TIP3 OH242108 11.213 1.152 19.327 -0.1160 -0.6356 0.0242 +29162TIP3 H142109 11.167 1.214 19.271 -0.8370 -0.6372 0.5977 +29162TIP3 H242110 11.225 1.198 19.410 0.4229 -0.8387 0.0678 +29163TIP3 OH242111 3.438 8.753 2.702 -0.0854 -0.1866 -0.3242 +29163TIP3 H142112 3.511 8.794 2.748 -0.9109 -0.0877 0.9560 +29163TIP3 H242113 3.448 8.659 2.720 0.1642 -0.2550 -0.8084 +29164TIP3 OH242114 3.201 1.232 20.221 0.0904 -0.1306 -0.0118 +29164TIP3 H142115 3.135 1.301 20.229 0.4495 0.0638 1.8686 +29164TIP3 H242116 3.279 1.276 20.189 -0.7636 -0.4643 -2.8362 +29165TIP3 OH242117 9.622 2.612 0.169 0.0718 0.4494 -0.1197 +29165TIP3 H142118 9.691 2.601 0.104 -0.1210 -1.5617 -0.0370 +29165TIP3 H242119 9.649 2.557 0.242 -0.7904 0.9835 0.6305 +29166TIP3 OH242120 9.682 7.995 1.268 -0.0939 0.0466 -0.0425 +29166TIP3 H142121 9.743 7.945 1.216 2.2979 1.3799 1.2901 +29166TIP3 H242122 9.642 7.931 1.327 -1.1408 -1.0781 -1.8936 +29167TIP3 OH242123 8.560 0.971 22.154 -0.4680 0.5351 -0.2852 +29167TIP3 H142124 8.514 0.921 22.087 -0.3042 1.3328 -1.0164 +29167TIP3 H242125 8.599 1.045 22.107 0.3140 0.6902 0.5595 +29168TIP3 OH242126 5.833 0.155 19.110 0.1987 -0.1945 -1.1239 +29168TIP3 H142127 5.899 0.207 19.156 -1.0539 -1.1171 1.9719 +29168TIP3 H242128 5.781 0.219 19.062 -1.1809 1.5932 2.4144 +29169TIP3 OH242129 10.554 1.792 22.546 0.3823 -0.3295 -0.0045 +29169TIP3 H142130 10.475 1.843 22.525 0.9736 1.0072 0.8965 +29169TIP3 H242131 10.586 1.762 22.461 -0.6091 -0.1591 -0.4556 +29170TIP3 OH242132 7.490 7.182 2.354 0.5382 0.0887 0.0950 +29170TIP3 H142133 7.561 7.134 2.313 0.0665 1.0627 -1.9607 +29170TIP3 H242134 7.465 7.249 2.290 -2.8907 -0.8269 0.2750 +29171TIP3 OH242135 0.411 7.992 19.778 -0.0578 -0.8716 0.0502 +29171TIP3 H142136 0.486 7.988 19.718 1.0855 0.1574 1.3257 +29171TIP3 H242137 0.372 8.078 19.761 -0.1228 -0.8495 0.3085 +29172TIP3 OH242138 5.969 2.779 3.223 -0.2606 0.0767 -0.1159 +29172TIP3 H142139 5.977 2.779 3.318 0.8843 1.0539 -0.1898 +29172TIP3 H242140 6.045 2.828 3.192 0.1430 -1.4071 -1.6164 +29173TIP3 OH242141 4.238 3.489 20.894 0.7198 0.1381 0.4416 +29173TIP3 H142142 4.196 3.507 20.810 -0.2264 -0.5617 0.7650 +29173TIP3 H242143 4.326 3.460 20.870 -0.0679 -1.7012 -0.4130 +29174TIP3 OH242144 1.873 3.072 20.137 -0.1235 0.1900 -0.5595 +29174TIP3 H142145 1.832 3.134 20.077 -1.8909 -2.6770 -2.5561 +29174TIP3 H242146 1.803 3.047 20.197 0.7148 0.4414 0.5652 +29175TIP3 OH242147 3.071 1.167 1.314 -0.1380 0.5919 0.1103 +29175TIP3 H142148 3.068 1.158 1.218 -0.2816 0.9329 0.0786 +29175TIP3 H242149 3.163 1.181 1.334 -0.1146 0.5801 0.0120 +29176TIP3 OH242150 2.427 0.710 1.708 -0.0901 0.7816 0.4958 +29176TIP3 H142151 2.448 0.647 1.639 -2.8504 -0.4001 0.6179 +29176TIP3 H242152 2.416 0.656 1.786 -1.2756 1.5563 0.8834 +29177TIP3 OH242153 0.725 7.078 21.175 0.7217 0.0793 -0.3133 +29177TIP3 H142154 0.796 7.033 21.220 -0.8098 -0.4282 1.7207 +29177TIP3 H242155 0.738 7.171 21.196 1.8469 0.2532 -1.5942 +29178TIP3 OH242156 5.590 6.561 21.626 0.5577 -0.0596 -0.0285 +29178TIP3 H142157 5.549 6.601 21.550 0.0035 0.3605 0.4853 +29178TIP3 H242158 5.652 6.497 21.589 -0.6321 -0.7908 -0.8121 +29179TIP3 OH242159 6.794 8.269 1.042 0.2713 -0.0810 0.2517 +29179TIP3 H142160 6.851 8.345 1.055 -2.4259 2.0235 0.7227 +29179TIP3 H242161 6.817 8.237 0.955 1.7524 1.0226 0.1939 +29180TIP3 OH242162 6.703 3.393 2.734 -0.2934 -0.7365 0.3997 +29180TIP3 H142163 6.658 3.347 2.662 0.3485 -1.5606 0.5051 +29180TIP3 H242164 6.795 3.395 2.707 -0.1473 -0.4748 0.9069 +29181TIP3 OH242165 2.903 3.234 22.422 0.0883 0.3840 0.1189 +29181TIP3 H142166 2.830 3.288 22.452 1.5037 1.6824 1.4360 +29181TIP3 H242167 2.900 3.240 22.327 -0.2361 2.2507 0.2082 +29182TIP3 OH242168 2.015 9.889 0.554 0.1012 0.2509 0.1852 +29182TIP3 H142169 1.950 9.883 0.484 -0.1085 1.0281 0.2946 +29182TIP3 H242170 2.078 9.953 0.522 0.7906 -0.4569 0.1077 +29183TIP3 OH242171 1.859 5.152 20.362 -0.4875 0.2606 0.5777 +29183TIP3 H142172 1.882 5.232 20.314 -0.0134 -0.4873 -0.4848 +29183TIP3 H242173 1.800 5.182 20.431 -0.8989 1.4341 -0.2415 +29184TIP3 OH242174 4.950 9.702 19.601 -0.0860 0.2871 -0.1198 +29184TIP3 H142175 5.045 9.712 19.592 -0.0596 0.6457 0.5268 +29184TIP3 H242176 4.922 9.778 19.651 -0.8151 0.5197 -0.8627 +29185TIP3 OH242177 9.684 1.864 22.275 -0.5163 0.0239 0.0406 +29185TIP3 H142178 9.607 1.827 22.317 -1.1480 1.1097 -0.1305 +29185TIP3 H242179 9.724 1.790 22.229 -1.4103 -0.5639 0.1822 +29186TIP3 OH242180 5.535 11.282 21.242 -0.4296 0.4025 -0.6193 +29186TIP3 H142181 5.465 11.337 21.277 -0.7355 0.5402 -1.4208 +29186TIP3 H242182 5.494 11.233 21.171 -0.4445 -1.7179 0.7532 +29187TIP3 OH242183 4.697 10.509 0.340 0.0860 -0.0914 -0.0713 +29187TIP3 H142184 4.646 10.511 0.259 -2.1483 -0.3941 1.2468 +29187TIP3 H242185 4.667 10.587 0.389 1.9607 0.5276 0.1747 +29188TIP3 OH242186 9.329 0.392 3.325 0.0260 -0.0542 0.1480 +29188TIP3 H142187 9.343 0.344 3.407 1.6242 1.5345 0.8604 +29188TIP3 H242188 9.245 0.358 3.293 -1.3055 0.1205 3.0522 +29189TIP3 OH242189 8.860 7.719 20.393 0.5346 -0.4579 -0.0039 +29189TIP3 H142190 8.810 7.799 20.407 0.9907 -0.1624 -0.0126 +29189TIP3 H242191 8.798 7.658 20.352 0.1788 -0.1148 0.0171 +29190TIP3 OH242192 10.772 0.650 21.037 -0.3937 -0.2523 -0.0302 +29190TIP3 H142193 10.680 0.671 21.053 -0.8535 -1.5168 -0.8710 +29190TIP3 H242194 10.789 0.681 20.948 0.4069 1.1694 0.5647 +29191TIP3 OH242195 8.917 0.680 19.798 -0.0283 0.1641 -0.1946 +29191TIP3 H142196 9.000 0.711 19.834 -0.3258 0.8933 -0.1281 +29191TIP3 H242197 8.937 0.592 19.765 0.7126 0.2441 0.0226 +29192TIP3 OH242198 2.552 8.065 20.660 -0.3097 -0.8719 0.5928 +29192TIP3 H142199 2.620 8.055 20.727 -0.0694 -0.3040 0.4324 +29192TIP3 H242200 2.599 8.062 20.577 -0.6400 -1.8779 0.4214 +29193TIP3 OH242201 10.636 1.471 3.166 0.5140 0.0562 0.1313 +29193TIP3 H142202 10.639 1.382 3.132 0.3874 0.7150 -1.7236 +29193TIP3 H242203 10.692 1.522 3.108 -1.6014 1.7066 -0.6181 +29194TIP3 OH242204 0.626 5.712 21.809 0.3436 -0.2801 -0.0669 +29194TIP3 H142205 0.678 5.780 21.852 0.1146 0.9247 -1.6081 +29194TIP3 H242206 0.544 5.710 21.857 0.7090 -0.1385 0.5778 +29195TIP3 OH242207 10.591 2.552 3.304 -0.6033 -0.3984 0.2702 +29195TIP3 H142208 10.574 2.570 3.397 0.1069 1.5964 0.0598 +29195TIP3 H242209 10.541 2.618 3.257 0.3020 -0.3670 -0.6913 +29196TIP3 OH242210 11.004 3.600 1.402 -0.1100 -0.1314 0.2752 +29196TIP3 H142211 11.016 3.616 1.495 0.9352 -0.1931 0.1669 +29196TIP3 H242212 11.006 3.687 1.362 1.0629 -0.1977 0.1550 +29197TIP3 OH242213 2.051 0.675 20.792 -0.1352 0.2480 0.2780 +29197TIP3 H142214 2.111 0.658 20.720 -0.6757 0.5821 -0.2652 +29197TIP3 H242215 1.980 0.611 20.780 -0.4676 0.6190 0.2157 +29198TIP3 OH242216 6.614 7.499 20.812 -0.2201 0.1375 0.3103 +29198TIP3 H142217 6.578 7.411 20.796 0.3371 -0.1283 0.4787 +29198TIP3 H242218 6.628 7.502 20.906 -3.2834 1.6158 0.8596 +29199TIP3 OH242219 4.912 0.999 19.240 -0.1709 0.6420 0.5815 +29199TIP3 H142220 4.957 0.998 19.324 0.1670 1.5058 0.4266 +29199TIP3 H242221 4.932 0.914 19.201 1.4597 1.0423 0.4662 +29200TIP3 OH242222 2.030 0.999 1.878 0.2964 0.0180 0.6819 +29200TIP3 H142223 2.105 0.982 1.821 -1.4286 -1.4930 -1.2840 +29200TIP3 H242224 2.024 0.921 1.933 -1.1372 -0.9354 -0.7610 +29201TIP3 OH242225 11.307 10.652 2.145 0.0928 0.2049 0.0180 +29201TIP3 H142226 11.285 10.668 2.053 1.6364 1.5993 -0.1643 +29201TIP3 H242227 11.306 10.557 2.153 -0.1001 0.0482 -1.4402 +29202TIP3 OH242228 0.359 4.405 21.221 -0.3382 -0.0820 -0.7825 +29202TIP3 H142229 0.314 4.376 21.300 0.5370 0.1747 -0.1693 +29202TIP3 H242230 0.412 4.480 21.249 1.0177 -0.8020 -1.2943 +29203TIP3 OH242231 1.713 0.649 20.247 -0.1751 -0.3998 -0.2450 +29203TIP3 H142232 1.716 0.725 20.188 3.1853 -2.0559 -2.5591 +29203TIP3 H242233 1.784 0.664 20.309 -1.2793 -0.4549 1.0867 +29204TIP3 OH242234 0.028 11.446 20.728 0.0944 0.3846 0.4818 +29204TIP3 H142235 0.035 11.442 20.823 0.7037 3.0181 0.6178 +29204TIP3 H242236 0.117 11.425 20.697 -0.2162 -0.9485 0.4246 +29205TIP3 OH242237 7.993 9.536 1.559 0.3984 -0.1818 0.0911 +29205TIP3 H142238 8.054 9.570 1.493 -0.0900 0.2751 -0.1273 +29205TIP3 H242239 8.026 9.573 1.642 -0.1416 0.8714 -0.1461 +29206TIP3 OH242240 0.753 7.344 19.228 -0.3955 -0.6374 -0.0644 +29206TIP3 H142241 0.681 7.393 19.267 -1.3175 -1.3280 -0.8666 +29206TIP3 H242242 0.753 7.369 19.136 1.4386 0.5812 0.2177 +29207TIP3 OH242243 6.196 0.184 21.078 -0.3638 -0.0746 -0.3648 +29207TIP3 H142244 6.163 0.097 21.101 -2.3554 0.5519 -0.6796 +29207TIP3 H242245 6.135 0.216 21.011 0.6725 1.3325 -0.6822 +29208TIP3 OH242246 5.959 2.731 22.090 0.5948 0.1390 -0.0740 +29208TIP3 H142247 5.910 2.698 22.014 0.2624 -1.7836 0.9222 +29208TIP3 H242248 6.040 2.765 22.052 0.0563 0.0515 -1.3851 +29209TIP3 OH242249 10.831 8.871 21.877 -0.2161 -0.0986 0.1095 +29209TIP3 H142250 10.872 8.908 21.955 -1.7891 -1.0034 1.4125 +29209TIP3 H242251 10.905 8.843 21.823 0.9173 -0.3174 1.7053 +29210TIP3 OH242252 6.237 5.239 1.899 -0.6472 0.2829 0.6847 +29210TIP3 H142253 6.285 5.174 1.847 -1.0109 0.9859 -0.5704 +29210TIP3 H242254 6.195 5.295 1.834 -1.0447 1.2551 1.7544 +29211TIP3 OH242255 3.238 3.773 22.233 0.0631 -0.3581 -0.2598 +29211TIP3 H142256 3.295 3.792 22.307 -1.3298 0.4809 0.6363 +29211TIP3 H242257 3.290 3.716 22.177 1.2286 -0.8345 1.2452 +29212TIP3 OH242258 4.802 6.798 22.419 0.0660 0.2907 0.6205 +29212TIP3 H142259 4.786 6.704 22.414 -0.5262 0.2248 2.8439 +29212TIP3 H242260 4.803 6.827 22.328 0.5939 -1.9029 -0.1290 +29213TIP3 OH242261 5.717 6.774 20.592 -0.2898 0.4236 -0.1311 +29213TIP3 H142262 5.797 6.722 20.582 -0.5792 -0.0380 -0.0311 +29213TIP3 H242263 5.713 6.826 20.511 -0.2078 0.0088 -0.4077 +29214TIP3 OH242264 9.989 2.686 0.603 -0.1683 -0.3953 -0.1768 +29214TIP3 H142265 9.963 2.661 0.514 -1.8396 -0.1866 0.2213 +29214TIP3 H242266 10.064 2.745 0.590 -0.5286 -0.1840 -1.4516 +29215TIP3 OH242267 3.812 5.874 21.208 0.0341 -0.0579 -0.2555 +29215TIP3 H142268 3.865 5.794 21.208 1.8482 1.0572 0.8881 +29215TIP3 H242269 3.805 5.897 21.301 0.8544 1.8789 -0.6216 +29216TIP3 OH242270 3.791 11.295 22.431 0.0142 -0.1943 0.1780 +29216TIP3 H142271 3.706 11.339 22.436 -0.5066 -1.2834 1.8664 +29216TIP3 H242272 3.855 11.367 22.425 -1.0006 0.6293 -1.7246 +29217TIP3 OH242273 9.599 3.636 2.349 -0.0990 0.9954 0.3336 +29217TIP3 H142274 9.677 3.587 2.325 0.5466 2.0798 0.1341 +29217TIP3 H242275 9.539 3.622 2.276 0.4306 1.2355 -0.1610 +29218TIP3 OH242276 7.486 7.016 4.747 -0.0150 -0.1474 -0.3318 +29218TIP3 H142277 7.473 6.923 4.764 0.4664 -0.1972 -0.2323 +29218TIP3 H242278 7.403 7.045 4.708 -0.5416 -0.3927 0.5590 +29219TIP3 OH242279 5.612 6.820 4.552 -0.1672 0.4887 -0.1014 +29219TIP3 H142280 5.598 6.763 4.627 1.2959 -0.7874 -0.7488 +29219TIP3 H242281 5.671 6.888 4.584 -0.0926 0.3425 0.0693 +29220TIP3 OH242282 1.668 0.705 19.226 0.2986 0.0529 0.0994 +29220TIP3 H142283 1.611 0.762 19.278 -0.7866 -2.2451 1.5472 +29220TIP3 H242284 1.671 0.747 19.140 -2.3656 1.0551 0.4067 +29221TIP3 OH242285 3.303 3.405 21.826 0.6932 0.2512 -0.6065 +29221TIP3 H142286 3.338 3.316 21.824 -0.5279 -0.2710 0.1232 +29221TIP3 H242287 3.221 3.400 21.777 -0.0504 0.6388 0.5499 +29222TIP3 OH242288 6.056 6.746 4.316 -0.5219 -0.3969 0.5635 +29222TIP3 H142289 5.964 6.735 4.338 -0.4990 0.9840 1.4924 +29222TIP3 H242290 6.103 6.728 4.398 0.0091 -0.6995 0.2016 +29223TIP3 OH242291 5.053 3.447 21.757 0.0338 -0.1149 -0.5099 +29223TIP3 H142292 4.987 3.414 21.696 1.3222 -0.9938 -1.4899 +29223TIP3 H242293 5.084 3.528 21.718 -0.8451 0.6046 0.2460 +29224TIP3 OH242294 7.126 6.191 0.640 0.1159 0.1428 -0.6625 +29224TIP3 H142295 7.166 6.106 0.661 -2.5146 -0.8807 0.7876 +29224TIP3 H242296 7.176 6.254 0.691 1.4111 -0.7002 -0.8581 +29225TIP3 OH242297 6.393 6.710 4.404 -0.0577 -0.5327 -0.0610 +29225TIP3 H142298 6.362 6.797 4.430 -3.1123 -1.5872 0.1562 +29225TIP3 H242299 6.452 6.684 4.476 -0.3055 0.7433 0.6345 +29226TIP3 OH242300 11.178 2.022 1.678 -0.4240 -0.5953 -0.0041 +29226TIP3 H142301 11.238 2.024 1.753 0.0245 -0.0533 -0.3657 +29226TIP3 H242302 11.195 1.938 1.636 -0.6585 -0.8905 0.4886 +29227TIP3 OH242303 2.715 7.280 22.378 0.1007 0.6651 -0.3973 +29227TIP3 H142304 2.760 7.321 22.304 2.5816 -0.0211 0.6120 +29227TIP3 H242305 2.739 7.334 22.454 -1.9495 1.0463 0.0437 +29228TIP3 OH242306 1.687 3.732 0.717 0.0142 0.3760 -0.4488 +29228TIP3 H142307 1.671 3.820 0.682 0.2919 0.2920 -0.7941 +29228TIP3 H242308 1.683 3.675 0.641 -1.5167 -0.1009 -0.0371 +29229TIP3 OH242309 8.439 7.847 3.356 -0.2284 -0.1147 0.2598 +29229TIP3 H142310 8.378 7.792 3.305 -0.6166 1.0097 -0.5265 +29229TIP3 H242311 8.382 7.903 3.409 0.1490 -2.0378 2.9175 +29230TIP3 OH242312 0.436 1.141 22.303 -0.0063 -0.0213 -0.3351 +29230TIP3 H142313 0.463 1.197 22.230 1.4469 0.4479 0.5373 +29230TIP3 H242314 0.517 1.118 22.348 -0.6180 -2.2996 -0.2521 +29231TIP3 OH242315 5.728 5.594 4.348 0.4093 -0.1222 -0.3270 +29231TIP3 H142316 5.764 5.540 4.418 0.3773 2.2948 1.6996 +29231TIP3 H242317 5.636 5.607 4.372 -0.3185 -1.3112 -2.2342 +29232TIP3 OH242318 4.268 2.300 1.459 -0.3888 0.2440 -0.1489 +29232TIP3 H142319 4.179 2.277 1.487 -0.7899 0.3882 -1.2693 +29232TIP3 H242320 4.284 2.386 1.498 -0.2632 -0.3106 1.0636 +29233TIP3 OH242321 1.021 9.492 3.278 0.4590 0.2373 -0.6328 +29233TIP3 H142322 0.976 9.472 3.196 -0.4275 1.3321 -0.4475 +29233TIP3 H242323 0.979 9.435 3.342 0.2264 0.3304 -0.7000 +29234TIP3 OH242324 0.538 11.019 20.694 0.1054 0.0617 0.3555 +29234TIP3 H142325 0.607 11.037 20.630 -0.1263 -1.4882 -0.3750 +29234TIP3 H242326 0.504 11.105 20.717 1.1092 0.7433 -0.5922 +29235TIP3 OH242327 4.827 7.139 3.568 -0.1115 -0.0120 0.4147 +29235TIP3 H142328 4.776 7.090 3.632 -0.8699 -0.3550 -0.4292 +29235TIP3 H242329 4.918 7.117 3.589 -0.1473 1.8702 2.9661 +29236TIP3 OH242330 5.137 10.234 19.924 0.0388 0.0750 -0.2473 +29236TIP3 H142331 5.092 10.200 20.002 -0.5625 -1.7873 -1.3583 +29236TIP3 H242332 5.168 10.156 19.878 4.2592 1.2014 0.2671 +29237TIP3 OH242333 1.775 2.644 2.885 0.1186 -0.6019 0.2262 +29237TIP3 H142334 1.712 2.582 2.848 0.1928 -0.1649 -0.6426 +29237TIP3 H242335 1.724 2.723 2.902 -0.0085 -0.9350 1.4787 +29238TIP3 OH242336 7.809 7.441 3.216 0.4164 -0.0479 -0.4754 +29238TIP3 H142337 7.819 7.469 3.125 2.4406 -0.0868 -0.3168 +29238TIP3 H242338 7.782 7.349 3.210 -1.0619 0.4000 -1.0098 +29239TIP3 OH242339 6.136 8.799 3.926 0.5640 -0.0535 -0.4322 +29239TIP3 H142340 6.080 8.876 3.919 0.4018 -0.1207 0.0822 +29239TIP3 H242341 6.132 8.759 3.840 -1.2667 -0.7942 -0.0452 +29240TIP3 OH242342 7.554 2.057 2.453 0.6645 0.3560 -0.3580 +29240TIP3 H142343 7.645 2.031 2.440 0.4320 -0.3197 -0.7002 +29240TIP3 H242344 7.507 2.014 2.382 -0.0838 -0.1870 0.4547 +29241TIP3 OH242345 3.036 3.210 0.135 0.3138 0.2069 0.7349 +29241TIP3 H142346 3.131 3.208 0.144 0.6924 0.3326 -2.0608 +29241TIP3 H242347 3.022 3.234 0.043 -2.4284 0.1862 1.0642 +29242TIP3 OH242348 2.940 6.847 1.152 -0.0216 0.0697 -0.4917 +29242TIP3 H142349 2.853 6.877 1.176 0.8016 1.5532 0.8482 +29242TIP3 H242350 2.991 6.928 1.140 0.9315 -0.7293 -2.3040 +29243TIP3 OH242351 2.450 3.512 21.524 0.2212 0.5488 -0.3891 +29243TIP3 H142352 2.463 3.606 21.514 1.6026 0.2155 -2.2496 +29243TIP3 H242353 2.358 3.498 21.501 0.1106 1.3959 -0.5014 +29244TIP3 OH242354 6.365 5.790 4.643 -0.0806 0.0400 -0.2595 +29244TIP3 H142355 6.373 5.856 4.712 -0.8437 0.5707 -0.6676 +29244TIP3 H242356 6.276 5.801 4.610 -0.4468 -1.6338 0.0918 +29245TIP3 OH242357 0.610 3.102 3.055 -0.3619 0.3694 0.3175 +29245TIP3 H142358 0.594 3.012 3.084 2.0597 -0.4058 -0.5387 +29245TIP3 H242359 0.705 3.112 3.060 -0.0905 1.3742 -3.8373 +29246TIP3 OH242360 6.091 7.497 21.909 -0.0630 0.6933 0.5011 +29246TIP3 H142361 6.023 7.527 21.969 -0.1239 0.2863 0.6381 +29246TIP3 H242362 6.136 7.426 21.956 1.0745 1.5788 0.7876 +29247TIP3 OH242363 0.871 11.370 1.761 0.0228 -0.6335 0.4711 +29247TIP3 H142364 0.836 11.375 1.672 0.3920 -0.1616 0.3455 +29247TIP3 H242365 0.851 11.281 1.790 0.7833 -1.1257 -0.4605 +29248TIP3 OH242366 7.757 7.267 2.800 0.0463 0.0452 0.3506 +29248TIP3 H142367 7.671 7.309 2.807 0.8880 1.9224 0.0149 +29248TIP3 H242368 7.737 7.176 2.780 -1.8724 0.7660 -1.4648 +29249TIP3 OH242369 3.723 8.673 1.050 0.3160 -0.3593 -0.1389 +29249TIP3 H142370 3.699 8.739 1.115 2.4928 -1.1020 1.5225 +29249TIP3 H242371 3.646 8.616 1.043 -0.8082 1.0885 -0.0302 +29250TIP3 OH242372 1.352 4.687 1.135 0.0746 -0.5247 0.6013 +29250TIP3 H142373 1.311 4.709 1.051 -0.4960 -0.3939 0.9074 +29250TIP3 H242374 1.301 4.736 1.199 0.4137 -0.7467 1.0403 +29251TIP3 OH242375 1.617 0.512 1.851 -0.3044 -0.4292 0.4195 +29251TIP3 H142376 1.617 0.464 1.768 0.9860 -0.2699 0.3060 +29251TIP3 H242377 1.629 0.604 1.826 -0.9090 -0.2563 0.7406 +29252TIP3 OH242378 1.736 1.352 21.298 1.1585 0.1174 0.1985 +29252TIP3 H142379 1.752 1.264 21.264 -1.6600 -0.1014 -0.7876 +29252TIP3 H242380 1.775 1.351 21.385 -0.2980 -2.7230 0.9337 +29253TIP3 OH242381 8.615 1.164 1.825 0.1633 0.0552 0.4796 +29253TIP3 H142382 8.547 1.113 1.870 0.1061 0.7218 1.1589 +29253TIP3 H242383 8.693 1.154 1.880 0.0784 0.9168 0.7729 +29254TIP3 OH242384 6.960 5.710 4.214 -0.4269 0.0679 0.3646 +29254TIP3 H142385 7.037 5.754 4.178 -0.8983 0.4354 -0.2230 +29254TIP3 H242386 6.943 5.756 4.297 -1.1818 1.3308 -0.4560 +29255TIP3 OH242387 6.767 8.181 0.516 -0.0263 -0.1041 0.3070 +29255TIP3 H142388 6.799 8.218 0.433 0.1418 -0.9997 -0.0384 +29255TIP3 H242389 6.681 8.146 0.494 -0.2339 0.1759 0.6611 +29256TIP3 OH242390 11.494 9.076 0.633 0.3823 0.4365 -0.3533 +29256TIP3 H142391 11.408 9.056 0.597 0.4620 0.1893 -0.4093 +29256TIP3 H242392 11.555 9.050 0.564 0.4247 2.6953 -1.2772 +29257TIP3 OH242393 10.416 6.222 21.699 -0.3077 -0.1058 0.5560 +29257TIP3 H142394 10.458 6.308 21.699 -1.8130 0.7248 -1.1614 +29257TIP3 H242395 10.332 6.237 21.744 0.8221 -1.5646 3.3631 +29258TIP3 OH242396 5.529 2.793 20.106 0.0503 0.2904 -0.0189 +29258TIP3 H142397 5.489 2.829 20.027 -1.7058 0.3992 0.8698 +29258TIP3 H242398 5.604 2.851 20.123 0.3216 0.4061 -1.4376 +29259TIP3 OH242399 8.169 11.007 1.805 -0.5431 -0.8930 -0.3871 +29259TIP3 H142400 8.194 11.090 1.845 0.8270 -1.2122 -0.5440 +29259TIP3 H242401 8.122 11.031 1.725 -0.8660 -0.2787 -0.0202 +29260TIP3 OH242402 3.999 5.942 19.381 0.3598 0.4172 -0.1056 +29260TIP3 H142403 3.907 5.967 19.390 0.3518 1.0977 -1.6833 +29260TIP3 H242404 4.020 5.897 19.462 -1.7234 -0.9076 -0.2419 +29261TIP3 OH242405 2.965 10.603 21.496 0.0853 0.7898 0.3769 +29261TIP3 H142406 2.921 10.574 21.575 -0.7022 2.3911 0.5830 +29261TIP3 H242407 3.052 10.631 21.525 -0.6325 2.5807 0.9721 +29262TIP3 OH242408 6.856 7.393 4.377 -0.0200 -0.5781 0.1710 +29262TIP3 H142409 6.884 7.372 4.466 1.0981 -0.3497 -0.1053 +29262TIP3 H242410 6.858 7.309 4.331 -0.8460 -0.7405 0.4074 +29263TIP3 OH242411 3.921 5.739 18.874 -0.3090 -0.4806 -0.1711 +29263TIP3 H142412 3.914 5.834 18.859 -0.4097 0.0139 2.4563 +29263TIP3 H242413 4.002 5.713 18.832 -0.2097 0.8075 -0.8133 +29264TIP3 OH242414 1.069 11.072 2.820 -0.0072 -1.0292 0.1114 +29264TIP3 H142415 1.162 11.091 2.833 0.0770 -0.9871 -0.5382 +29264TIP3 H242416 1.042 11.028 2.901 0.3644 -0.2515 0.6708 +29265TIP3 OH242417 6.595 4.803 2.497 -0.0249 -0.4282 0.5859 +29265TIP3 H142418 6.504 4.831 2.490 0.3546 0.4430 -1.8828 +29265TIP3 H242419 6.628 4.850 2.573 -1.0540 1.0933 0.1570 +29266TIP3 OH242420 8.650 1.446 22.173 0.3212 0.6408 0.3980 +29266TIP3 H142421 8.618 1.529 22.136 1.3006 1.3619 1.1319 +29266TIP3 H242422 8.650 1.460 22.267 1.3800 0.1448 0.4882 +29267TIP3 OH242423 2.209 6.302 0.523 -0.1521 0.2300 -0.1669 +29267TIP3 H142424 2.177 6.315 0.612 0.4940 1.5846 -0.1119 +29267TIP3 H242425 2.224 6.390 0.490 0.2572 -0.2818 -1.3806 +29268TIP3 OH242426 7.848 6.051 20.055 -0.6993 0.4772 0.1233 +29268TIP3 H142427 7.888 5.984 20.110 -1.4722 -0.9815 -1.0145 +29268TIP3 H242428 7.922 6.106 20.027 -0.0997 0.3378 1.3662 +29269TIP3 OH242429 1.464 4.428 0.862 -0.2145 -0.0932 0.4333 +29269TIP3 H142430 1.375 4.449 0.890 -0.4944 -0.4211 -0.2114 +29269TIP3 H242431 1.509 4.513 0.861 -0.8948 0.2701 -0.5687 +29270TIP3 OH242432 3.656 3.358 0.506 -0.0266 -0.2542 0.0432 +29270TIP3 H142433 3.635 3.275 0.550 2.2416 0.4322 2.6848 +29270TIP3 H242434 3.571 3.390 0.475 -1.1882 -2.7405 0.3531 +29271TIP3 OH242435 1.170 2.776 1.242 0.1065 0.4657 -0.3107 +29271TIP3 H142436 1.153 2.753 1.333 1.1985 0.0868 -0.1995 +29271TIP3 H242437 1.236 2.714 1.212 -0.1222 0.6827 -1.3222 +29272TIP3 OH242438 8.768 2.822 3.630 -0.4098 -0.4611 0.4949 +29272TIP3 H142439 8.745 2.779 3.712 3.3480 -1.4621 1.2074 +29272TIP3 H242440 8.832 2.764 3.590 1.7194 2.4219 -0.6007 +29273TIP3 OH242441 5.122 7.213 20.582 0.1479 -0.1870 -0.3318 +29273TIP3 H142442 5.188 7.143 20.586 -1.1625 -1.4101 0.6821 +29273TIP3 H242443 5.076 7.207 20.665 -0.7683 1.1343 -0.7187 +29274TIP3 OH242444 4.448 2.851 2.876 -0.0607 -0.5179 1.0294 +29274TIP3 H142445 4.434 2.834 2.783 -0.7170 0.3884 0.9546 +29274TIP3 H242446 4.434 2.766 2.919 0.7972 -1.0655 0.2558 +29275TIP3 OH242447 2.593 2.409 18.617 -1.2751 0.0036 -0.6824 +29275TIP3 H142448 2.567 2.499 18.594 1.0769 1.0893 0.6115 +29275TIP3 H242449 2.526 2.380 18.679 -2.5005 0.5185 -1.7023 +29276TIP3 OH242450 1.852 4.232 2.635 -0.3729 0.3758 0.9843 +29276TIP3 H142451 1.798 4.155 2.655 -0.6948 0.5161 0.6542 +29276TIP3 H242452 1.891 4.213 2.550 1.4565 -0.4741 1.9282 +29277TIP3 OH242453 8.430 8.049 0.196 -0.0164 0.3847 -0.3743 +29277TIP3 H142454 8.492 7.985 0.230 -0.2284 -0.4189 -1.4695 +29277TIP3 H242455 8.481 8.128 0.181 0.7447 -0.2607 -1.2451 +29278TIP3 OH242456 11.535 2.388 20.611 0.5524 -0.4848 0.5940 +29278TIP3 H142457 11.440 2.377 20.609 0.5973 -0.8504 0.2760 +29278TIP3 H242458 11.564 2.365 20.523 0.9433 -0.4529 0.7099 +29279TIP3 OH242459 5.029 4.446 2.130 0.0107 0.1293 0.3868 +29279TIP3 H142460 5.049 4.394 2.052 0.0735 -0.6546 0.9130 +29279TIP3 H242461 5.106 4.501 2.143 -0.7531 1.6564 -1.1775 +29280TIP3 OH242462 7.631 2.981 1.197 0.5070 0.4830 -0.8853 +29280TIP3 H142463 7.628 2.911 1.132 -2.2519 -0.3118 -0.0235 +29280TIP3 H242464 7.713 2.967 1.243 0.5312 -1.5452 -1.4486 +29281TIP3 OH242465 1.080 9.009 21.318 -0.3452 0.1815 -0.3083 +29281TIP3 H142466 1.165 8.984 21.283 0.0821 0.2213 0.6579 +29281TIP3 H242467 1.028 9.034 21.241 -0.0605 -1.4846 -1.0816 +29282TIP3 OH242468 8.577 8.322 20.305 -1.1554 0.5187 0.1695 +29282TIP3 H142469 8.527 8.242 20.320 -0.7601 -0.1549 -1.8463 +29282TIP3 H242470 8.521 8.375 20.248 -1.4168 1.7234 1.4933 +29283TIP3 OH242471 9.710 2.302 22.098 -0.5381 0.1683 0.1908 +29283TIP3 H142472 9.697 2.394 22.074 -2.7227 0.1565 1.1367 +29283TIP3 H242473 9.795 2.301 22.143 -0.8973 1.9078 0.9878 +29284TIP3 OH242474 7.969 11.476 1.195 0.3038 -0.1354 -0.0416 +29284TIP3 H142475 7.990 11.520 1.277 1.3401 -1.3594 0.3817 +29284TIP3 H242476 8.005 11.532 1.127 -1.9644 1.7415 0.1583 +29285TIP3 OH242477 2.257 10.001 22.341 -0.1220 0.7596 0.2705 +29285TIP3 H142478 2.288 10.072 22.285 1.8596 -0.6722 -0.5664 +29285TIP3 H242479 2.238 9.929 22.280 5.3390 -2.0851 1.2390 +29286TIP3 OH242480 5.796 10.646 3.780 -0.0794 -0.5799 0.7092 +29286TIP3 H142481 5.719 10.703 3.780 0.9596 0.9467 -1.2198 +29286TIP3 H242482 5.870 10.706 3.791 0.9374 -1.8734 1.1659 +29287TIP3 OH242483 2.737 3.286 19.435 -0.0383 0.7198 -0.3053 +29287TIP3 H142484 2.725 3.211 19.492 -1.8747 0.6121 -0.7849 +29287TIP3 H242485 2.764 3.248 19.351 1.5299 0.8032 0.1303 +29288TIP3 OH242486 0.654 2.166 22.507 0.1821 0.9725 0.2180 +29288TIP3 H142487 0.590 2.173 22.437 -0.2395 -0.2802 0.4496 +29288TIP3 H242488 0.721 2.107 22.473 -0.3157 -0.1151 1.0421 +29289TIP3 OH242489 5.932 9.380 21.647 0.0476 -0.1189 0.0208 +29289TIP3 H142490 6.002 9.421 21.596 -1.0171 0.3428 -1.1051 +29289TIP3 H242491 5.855 9.385 21.591 -1.5282 1.6090 2.1754 +29290TIP3 OH242492 11.119 1.754 20.091 0.3081 -0.1792 0.5415 +29290TIP3 H142493 11.025 1.770 20.083 0.6504 1.3649 -0.7708 +29290TIP3 H242494 11.141 1.786 20.179 -0.2543 0.1708 0.5610 +29291TIP3 OH242495 7.225 7.054 4.655 -0.0527 0.5700 0.3532 +29291TIP3 H142496 7.140 7.039 4.695 0.2405 1.3741 1.3104 +29291TIP3 H242497 7.211 7.125 4.593 -0.8653 -1.6903 -2.2807 +29292TIP3 OH242498 7.053 0.287 19.522 -0.1473 -0.2964 0.1705 +29292TIP3 H142499 7.089 0.309 19.608 -0.1457 -0.9886 0.3509 +29292TIP3 H242500 7.049 0.370 19.476 2.7464 -0.3195 -0.2660 +29293TIP3 OH242501 2.953 9.429 1.763 0.2865 0.1535 -0.5073 +29293TIP3 H142502 2.960 9.472 1.678 0.9231 0.8018 -0.1322 +29293TIP3 H242503 3.021 9.469 1.817 -1.0195 0.7963 0.7536 +29294TIP3 OH242504 10.763 7.412 1.324 -0.0396 -0.8546 -0.5756 +29294TIP3 H142505 10.754 7.326 1.283 1.5356 -1.4641 0.2591 +29294TIP3 H242506 10.781 7.472 1.252 1.9596 -1.7769 -0.8968 +29295TIP3 OH242507 9.364 3.096 19.519 0.3080 -0.8137 -0.4316 +29295TIP3 H142508 9.389 3.139 19.438 -0.5362 0.0246 -0.2764 +29295TIP3 H242509 9.445 3.060 19.554 0.9757 0.2696 -0.8161 +29296TIP3 OH242510 8.932 3.354 3.766 -0.4712 0.3414 -0.8607 +29296TIP3 H142511 8.925 3.271 3.719 -1.7228 0.0692 -0.2325 +29296TIP3 H242512 8.992 3.335 3.839 -1.4671 -0.2960 -0.1815 +29297TIP3 OH242513 4.257 5.852 22.057 -0.0027 -0.6626 0.2557 +29297TIP3 H142514 4.206 5.792 22.001 0.6815 -1.1985 0.1840 +29297TIP3 H242515 4.320 5.795 22.101 -0.4797 -0.2334 1.5331 +29298TIP3 OH242516 10.665 0.810 1.370 0.0061 -0.1660 0.3566 +29298TIP3 H142517 10.666 0.798 1.465 -0.0759 3.7077 1.0088 +29298TIP3 H242518 10.592 0.757 1.339 -1.5658 0.4050 2.8439 +29299TIP3 OH242519 2.792 7.453 20.761 -0.5303 -0.4557 -0.4257 +29299TIP3 H142520 2.848 7.444 20.684 -1.8425 0.4512 -1.5219 +29299TIP3 H242521 2.834 7.520 20.814 -0.3121 -0.1274 -1.0045 +29300TIP3 OH242522 5.594 4.622 3.441 -0.2163 -0.5557 -0.2482 +29300TIP3 H142523 5.501 4.612 3.423 -0.6002 0.8808 0.8036 +29300TIP3 H242524 5.621 4.699 3.390 -0.0272 0.0957 0.8148 +29301TIP3 OH242525 3.472 11.544 22.081 0.3007 0.2557 0.0104 +29301TIP3 H142526 3.459 11.459 22.038 1.0446 -0.0248 0.3225 +29301TIP3 H242527 3.393 11.557 22.133 0.3709 -0.4576 0.3090 +29302TIP3 OH242528 7.973 1.966 2.040 -0.6904 -0.2924 -0.1339 +29302TIP3 H142529 7.999 1.885 2.085 -1.4763 -0.8312 -0.6269 +29302TIP3 H242530 8.041 2.029 2.063 -0.3441 -0.9503 0.6796 +29303TIP3 OH242531 9.469 3.195 0.060 0.5163 -0.6562 -0.2567 +29303TIP3 H142532 9.560 3.193 0.088 0.2040 1.3750 1.0686 +29303TIP3 H242533 9.452 3.287 0.038 -1.7729 -0.5390 1.6006 +29304TIP3 OH242534 0.061 10.259 2.361 -0.0239 -0.5068 -0.5079 +29304TIP3 H142535 0.122 10.229 2.429 0.9340 1.5091 -0.3898 +29304TIP3 H242536 -0.007 10.305 2.409 -0.0927 -0.2719 -0.8329 +29305TIP3 OH242537 5.374 3.077 1.451 -0.1577 0.0122 -0.0516 +29305TIP3 H142538 5.294 3.025 1.460 1.0416 -2.5715 -2.5773 +29305TIP3 H242539 5.435 3.038 1.513 0.0290 -0.0680 -0.2815 +29306TIP3 OH242540 0.691 9.164 20.406 0.0002 0.3779 0.2646 +29306TIP3 H142541 0.678 9.253 20.372 -0.5360 0.3656 0.4284 +29306TIP3 H242542 0.780 9.164 20.440 -0.4443 1.2623 1.4799 +29307TIP3 OH242543 6.910 7.154 4.283 -0.3307 -0.4700 0.2875 +29307TIP3 H142544 6.989 7.184 4.238 -1.3705 2.1383 0.0401 +29307TIP3 H242545 6.874 7.087 4.226 0.5386 -0.1052 -0.7204 +29308TIP3 OH242546 9.231 0.203 20.959 -0.0546 -0.7091 -0.3796 +29308TIP3 H142547 9.219 0.291 20.994 -0.4008 0.0565 -2.2606 +29308TIP3 H242548 9.208 0.212 20.866 -1.0699 -3.0067 -0.4118 +29309TIP3 OH242549 5.693 2.087 0.235 0.3349 -0.6803 0.6298 +29309TIP3 H142550 5.727 2.009 0.190 -0.3533 -0.9098 0.4916 +29309TIP3 H242551 5.754 2.157 0.212 0.1629 -0.8671 -0.4063 +29310TIP3 OH242552 6.421 1.608 20.133 -0.5418 0.0913 -0.3319 +29310TIP3 H142553 6.382 1.532 20.089 -0.7332 0.4044 -0.7042 +29310TIP3 H242554 6.367 1.620 20.211 0.0300 -0.6968 0.1956 +29311TIP3 OH242555 6.662 5.385 3.743 0.0082 -0.5492 -0.3643 +29311TIP3 H142556 6.642 5.470 3.705 -0.9061 -0.8397 -0.5392 +29311TIP3 H242557 6.646 5.323 3.672 -1.4819 -1.0718 0.3906 +29312TIP3 OH242558 5.175 5.759 3.068 0.2274 -0.7953 0.0318 +29312TIP3 H142559 5.265 5.786 3.049 -0.4318 1.3257 -0.3111 +29312TIP3 H242560 5.185 5.678 3.119 2.3083 -0.5417 0.1324 +29313TIP3 OH242561 10.607 10.498 19.429 0.0097 0.1763 -0.2166 +29313TIP3 H142562 10.529 10.469 19.477 1.4378 -0.0035 2.1550 +29313TIP3 H242563 10.598 10.459 19.343 -2.1895 -0.3815 0.2035 +29314TIP3 OH242564 6.083 8.803 0.473 -0.2219 -0.1412 0.3835 +29314TIP3 H142565 5.993 8.801 0.442 0.2740 1.1772 -1.3228 +29314TIP3 H242566 6.124 8.727 0.432 -0.2240 0.0774 -0.0302 +29315TIP3 OH242567 4.901 9.744 20.371 -0.4527 0.2955 -0.6373 +29315TIP3 H142568 4.979 9.719 20.421 -1.9238 0.6216 2.0262 +29315TIP3 H242569 4.899 9.840 20.376 -0.4211 0.3664 -1.7209 +29316TIP3 OH242570 10.740 3.912 1.192 0.0318 -0.3405 -0.3966 +29316TIP3 H142571 10.672 3.979 1.203 0.5129 0.1677 -0.5040 +29316TIP3 H242572 10.739 3.892 1.099 1.4251 1.1801 -0.7932 +29317TIP3 OH242573 6.531 6.592 3.561 0.4056 0.2399 0.0950 +29317TIP3 H142574 6.498 6.647 3.632 -2.2621 -0.3984 -0.5612 +29317TIP3 H242575 6.454 6.547 3.527 2.2252 -2.7055 -0.4559 +29318TIP3 OH242576 5.303 7.009 4.136 0.2992 0.0351 -0.1631 +29318TIP3 H142577 5.382 6.992 4.188 1.8008 0.0829 -2.2754 +29318TIP3 H242578 5.245 6.936 4.157 2.1364 -1.6964 -0.7254 +29319TIP3 OH242579 5.222 4.943 2.180 0.2900 -0.3180 0.2298 +29319TIP3 H142580 5.303 4.992 2.165 0.2499 -0.3670 -0.1719 +29319TIP3 H242581 5.168 4.999 2.235 -0.2433 0.6090 -1.1937 +29320TIP3 OH242582 8.048 2.696 0.345 0.0068 -0.1871 0.1877 +29320TIP3 H142583 8.099 2.616 0.331 -0.3359 -0.6962 1.6461 +29320TIP3 H242584 8.092 2.762 0.292 1.2910 -0.9539 0.2491 +29321TIP3 OH242585 9.125 10.027 1.152 -0.6834 -0.1830 -0.4737 +29321TIP3 H142586 9.075 10.108 1.160 0.4458 0.5321 -0.3417 +29321TIP3 H242587 9.105 9.995 1.064 -1.3358 0.1041 -0.4342 +29322TIP3 OH242588 5.107 1.066 21.807 -0.1093 -0.4089 0.1430 +29322TIP3 H142589 5.200 1.078 21.829 -0.4862 0.6873 1.2351 +29322TIP3 H242590 5.089 1.133 21.741 0.0334 -1.0747 -0.5826 +29323TIP3 OH242591 8.758 11.514 3.024 -0.0416 0.4122 -0.2702 +29323TIP3 H142592 8.852 11.518 3.042 0.1709 -0.0039 -1.2268 +29323TIP3 H242593 8.723 11.460 3.095 0.7367 -1.0297 -0.9443 +29324TIP3 OH242594 1.696 1.905 22.245 -0.6472 0.1341 -0.1060 +29324TIP3 H142595 1.676 1.819 22.281 -1.5650 -0.6499 -2.3374 +29324TIP3 H242596 1.629 1.919 22.178 -1.1532 3.0426 0.8482 +29325TIP3 OH242597 7.913 2.532 2.239 -0.5489 0.7112 0.4863 +29325TIP3 H142598 7.976 2.603 2.254 0.3872 0.2385 -0.9851 +29325TIP3 H242599 7.862 2.562 2.164 -0.5457 0.0920 0.2327 +29326TIP3 OH242600 2.026 6.983 20.677 0.0069 0.5112 -0.2534 +29326TIP3 H142601 2.049 7.074 20.700 0.7595 0.1779 0.3444 +29326TIP3 H242602 2.060 6.971 20.589 -0.3226 0.8889 -0.4360 +29327TIP3 OH242603 9.041 9.432 21.575 0.1229 0.9967 -0.1133 +29327TIP3 H142604 9.071 9.344 21.599 0.6894 1.4747 0.9746 +29327TIP3 H242605 8.948 9.433 21.596 -0.0886 0.3971 -0.9363 +29328TIP3 OH242606 6.169 2.318 1.423 0.3329 0.1116 0.1902 +29328TIP3 H142607 6.183 2.379 1.495 -1.9434 0.6035 0.2868 +29328TIP3 H242608 6.131 2.371 1.353 0.4641 -0.7713 -0.5862 +29329TIP3 OH242609 11.301 7.706 3.027 0.0079 0.9589 -0.0681 +29329TIP3 H142610 11.243 7.713 2.951 -1.2357 0.5465 0.7933 +29329TIP3 H242611 11.294 7.615 3.054 0.4874 1.0835 0.5002 +29330TIP3 OH242612 9.197 4.760 4.363 -0.4507 -0.1037 -0.1883 +29330TIP3 H142613 9.160 4.845 4.387 -2.0360 -0.1239 -2.2359 +29330TIP3 H242614 9.289 4.779 4.343 -0.2223 0.6740 1.4097 +29331TIP3 OH242615 5.362 9.436 1.131 -0.7898 0.1717 -0.4784 +29331TIP3 H142616 5.350 9.466 1.221 0.1635 -2.1416 0.4918 +29331TIP3 H242617 5.438 9.486 1.099 0.9528 -1.2697 1.1866 +29332TIP3 OH242618 5.827 2.419 22.472 0.2513 0.3318 0.2458 +29332TIP3 H142619 5.868 2.467 22.400 2.7446 1.7885 2.4538 +29332TIP3 H242620 5.748 2.470 22.492 -0.5408 -0.1597 -1.4441 +29333TIP3 OH242621 11.500 5.669 19.199 0.2944 -0.4906 -0.7433 +29333TIP3 H142622 11.500 5.657 19.294 -0.2322 0.3752 -0.6168 +29333TIP3 H242623 11.412 5.643 19.172 0.2624 -0.2070 -0.9121 +29334TIP3 OH242624 7.700 9.207 2.118 -0.2384 -0.3877 -0.0980 +29334TIP3 H142625 7.747 9.143 2.170 -0.1657 0.6642 1.1857 +29334TIP3 H242626 7.683 9.163 2.034 -0.5362 -2.1912 0.8694 +29335TIP3 OH242627 8.106 4.135 3.991 0.9012 0.2689 0.5765 +29335TIP3 H142628 8.042 4.171 3.931 0.4208 0.3113 1.1008 +29335TIP3 H242629 8.109 4.198 4.063 1.3588 0.1485 0.6628 +29336TIP3 OH242630 5.520 11.117 0.705 0.7635 0.0121 -0.2572 +29336TIP3 H142631 5.570 11.047 0.663 0.0891 -1.8145 1.8054 +29336TIP3 H242632 5.429 11.087 0.700 0.4015 0.9961 0.2141 +29337TIP3 OH242633 10.119 4.440 3.338 0.1371 0.2707 0.0033 +29337TIP3 H142634 10.031 4.455 3.372 0.1893 -0.5563 0.5298 +29337TIP3 H242635 10.119 4.348 3.312 1.2923 -0.1396 1.3742 +29338TIP3 OH242636 0.210 8.564 21.163 -0.2650 -0.3709 -0.6574 +29338TIP3 H142637 0.302 8.593 21.169 -0.0988 -0.9188 -0.5259 +29338TIP3 H242638 0.199 8.505 21.237 -0.7811 -0.1686 -0.5717 +29339TIP3 OH242639 6.288 4.693 4.682 -0.6083 0.4932 0.4931 +29339TIP3 H142640 6.210 4.640 4.699 -0.5025 0.7240 1.8660 +29339TIP3 H242641 6.260 4.759 4.619 -0.6988 -1.2533 -1.3602 +29340TIP3 OH242642 4.739 9.866 20.986 0.2841 0.1906 -0.1224 +29340TIP3 H142643 4.828 9.893 20.963 -0.1161 1.2581 -0.5295 +29340TIP3 H242644 4.683 9.919 20.929 -0.6896 1.2777 1.7170 +29341TIP3 OH242645 5.921 5.998 3.667 0.4814 -0.1410 0.1405 +29341TIP3 H142646 5.851 5.933 3.676 0.2065 -0.2564 -2.2872 +29341TIP3 H242647 6.000 5.952 3.695 -0.0335 -0.8128 0.5254 +29342TIP3 OH242648 4.644 4.513 0.794 -0.3180 0.2585 0.1398 +29342TIP3 H142649 4.616 4.445 0.732 -1.7468 -1.7395 2.7838 +29342TIP3 H242650 4.738 4.499 0.803 -0.2313 0.0569 -0.9584 +29343TIP3 OH242651 10.149 8.811 0.088 -0.0067 0.1429 0.0457 +29343TIP3 H142652 10.141 8.813 0.183 -0.0144 0.4249 0.0403 +29343TIP3 H242653 10.237 8.845 0.071 -0.1881 0.5640 -0.0694 +29344TIP3 OH242654 0.312 0.287 3.303 -0.3822 0.2190 0.1026 +29344TIP3 H142655 0.301 0.381 3.319 1.1152 0.3487 0.5361 +29344TIP3 H242656 0.223 0.252 3.307 -0.7662 1.1775 2.8348 +29345TIP3 OH242657 7.762 9.885 19.870 -0.0565 -0.1452 -0.5374 +29345TIP3 H142658 7.673 9.871 19.840 -0.0034 -0.7179 -0.4297 +29345TIP3 H242659 7.810 9.912 19.792 -0.3787 0.4353 -0.5416 +29346TIP3 OH242660 4.801 6.482 21.801 0.8496 -0.0032 0.0669 +29346TIP3 H142661 4.738 6.450 21.737 2.0381 0.3245 -1.3191 +29346TIP3 H242662 4.859 6.407 21.816 -0.0130 -0.4115 1.5887 +29347TIP3 OH242663 2.858 4.872 1.110 0.1980 0.5609 -0.2254 +29347TIP3 H142664 2.774 4.882 1.065 1.0933 0.0956 -2.1092 +29347TIP3 H242665 2.843 4.802 1.174 -1.3617 1.8545 0.9215 +29348TIP3 OH242666 10.509 8.977 3.808 0.3128 0.1561 0.4067 +29348TIP3 H142667 10.536 8.886 3.821 2.4617 0.6422 -0.2558 +29348TIP3 H242668 10.555 9.004 3.729 -0.9093 1.6170 0.1514 +29349TIP3 OH242669 10.905 8.244 20.991 -0.1857 -0.6663 0.3727 +29349TIP3 H142670 10.858 8.298 20.928 -0.8890 0.5509 1.8716 +29349TIP3 H242671 10.971 8.302 21.028 0.6558 -1.5517 0.2932 +29350TIP3 OH242672 6.821 7.870 3.551 0.1689 -0.0189 0.5091 +29350TIP3 H142673 6.762 7.794 3.549 1.5093 -1.1152 0.6217 +29350TIP3 H242674 6.778 7.935 3.496 -0.2297 -1.4992 -1.0356 +29351TIP3 OH242675 7.819 8.977 19.360 -1.2628 -0.7249 0.1755 +29351TIP3 H142676 7.724 8.971 19.345 -1.1469 -0.4211 -0.7729 +29351TIP3 H242677 7.843 8.891 19.395 -2.1871 -0.1631 2.3557 +29352TIP3 OH242678 4.880 1.653 1.961 -0.3022 0.1896 -0.2278 +29352TIP3 H142679 4.970 1.685 1.957 -0.6087 1.1678 0.4243 +29352TIP3 H242680 4.878 1.597 2.039 -0.3585 0.4730 -0.0275 +29353TIP3 OH242681 5.052 6.735 1.653 -0.0504 -0.7282 -0.1871 +29353TIP3 H142682 5.024 6.747 1.744 -0.0675 0.4774 -0.3405 +29353TIP3 H242683 5.105 6.812 1.633 -1.1305 -0.3018 -1.6085 +29354TIP3 OH242684 9.951 0.751 0.499 -0.7126 -0.5281 -0.0776 +29354TIP3 H142685 10.013 0.780 0.565 0.2451 -1.2167 -0.6463 +29354TIP3 H242686 9.999 0.685 0.449 -1.3913 0.0042 -1.4773 +29355TIP3 OH242687 11.425 2.876 21.443 0.6933 0.1302 0.3589 +29355TIP3 H142688 11.355 2.840 21.497 0.2494 0.7223 0.1860 +29355TIP3 H242689 11.407 2.843 21.355 0.7437 0.1248 0.3512 +29356TIP3 OH242690 10.088 10.294 2.714 0.0834 0.3188 0.2537 +29356TIP3 H142691 10.145 10.223 2.684 2.9472 1.9145 1.5264 +29356TIP3 H242692 10.000 10.256 2.712 0.8917 -1.8549 -3.2230 +29357TIP3 OH242693 7.633 10.227 21.246 0.2868 -0.4068 -0.1333 +29357TIP3 H142694 7.658 10.136 21.263 1.0524 -0.1345 0.2509 +29357TIP3 H242695 7.637 10.269 21.332 -1.3661 -0.2992 -0.0701 +29358TIP3 OH242696 5.346 6.087 1.845 -0.0490 0.3957 0.8669 +29358TIP3 H142697 5.432 6.046 1.842 -0.1394 0.2683 -0.6383 +29358TIP3 H242698 5.344 6.133 1.930 2.0830 1.6624 0.3090 +29359TIP3 OH242699 4.152 1.993 21.121 0.4857 -0.3450 -0.5563 +29359TIP3 H142700 4.064 1.962 21.141 -0.4742 2.2845 -0.2968 +29359TIP3 H242701 4.204 1.971 21.198 -0.6296 0.3800 0.4314 +29360TIP3 OH242702 5.005 0.812 3.106 -0.4093 0.0654 -0.2828 +29360TIP3 H142703 4.989 0.719 3.090 0.9215 0.0829 -2.0096 +29360TIP3 H242704 5.043 0.815 3.194 -1.7126 -0.8390 0.3490 +29361TIP3 OH242705 3.471 9.135 3.915 -0.2221 0.1016 -0.0997 +29361TIP3 H142706 3.459 9.073 3.987 -1.5838 -0.2239 -0.5819 +29361TIP3 H242707 3.479 9.081 3.837 -0.0163 0.4917 -0.3568 +29362TIP3 OH242708 9.354 5.414 2.661 -0.1216 -0.0928 0.2877 +29362TIP3 H142709 9.330 5.326 2.633 1.3193 0.0569 -1.6486 +29362TIP3 H242710 9.271 5.461 2.666 -0.7381 -1.0209 -0.7156 +29363TIP3 OH242711 4.092 7.289 22.010 0.3219 -0.5636 0.2455 +29363TIP3 H142712 4.043 7.342 22.073 -1.5317 -1.0004 -0.7714 +29363TIP3 H242713 4.043 7.296 21.928 1.2361 -2.0763 -0.4910 +29364TIP3 OH242714 7.185 0.588 20.336 0.4425 0.4691 0.1337 +29364TIP3 H142715 7.190 0.522 20.405 -0.7781 -0.8158 -0.9294 +29364TIP3 H242716 7.110 0.643 20.360 1.5760 1.6423 1.1203 +29365TIP3 OH242717 8.497 11.366 22.217 -0.2986 0.4463 0.2952 +29365TIP3 H142718 8.508 11.286 22.165 2.3482 0.3098 0.9272 +29365TIP3 H242719 8.411 11.399 22.192 -0.6541 -1.5615 -1.4191 +29366TIP3 OH242720 7.267 6.324 1.865 -0.3201 -0.1221 0.5607 +29366TIP3 H142721 7.216 6.387 1.915 0.2165 -1.5610 3.0752 +29366TIP3 H242722 7.331 6.288 1.927 1.6041 -0.7737 -1.6106 +29367TIP3 OH242723 8.434 6.975 20.782 -0.8079 0.2449 -0.3240 +29367TIP3 H142724 8.454 6.881 20.773 -1.5486 0.2380 -2.6651 +29367TIP3 H242725 8.342 6.977 20.810 -0.7926 0.2807 -0.2791 +29368TIP3 OH242726 1.643 8.882 21.924 0.6470 -0.4789 -0.4882 +29368TIP3 H142727 1.663 8.966 21.883 2.5265 -1.3105 -1.3656 +29368TIP3 H242728 1.645 8.819 21.852 -2.1299 -1.1453 -0.0989 +29369TIP3 OH242729 7.102 6.583 2.030 0.3039 -0.2724 -0.0325 +29369TIP3 H142730 7.170 6.639 1.994 -1.1997 0.5273 -1.7659 +29369TIP3 H242731 7.024 6.638 2.032 -0.6002 -1.5267 0.7641 +29370TIP3 OH242732 3.744 6.915 0.307 -0.2751 -0.5941 -0.2146 +29370TIP3 H142733 3.727 6.882 0.219 1.6214 -2.2348 -0.0339 +29370TIP3 H242734 3.794 6.846 0.350 1.1209 1.2159 1.2930 +29371TIP3 OH242735 0.676 10.340 2.346 0.2902 -0.3098 0.0374 +29371TIP3 H142736 0.688 10.412 2.408 0.9488 -0.3325 -0.0569 +29371TIP3 H242737 0.687 10.381 2.260 -2.4524 0.1103 -0.2076 +29372TIP3 OH242738 2.028 0.256 2.651 -0.4328 0.6444 -0.1605 +29372TIP3 H142739 2.002 0.247 2.560 -1.1934 -0.6736 0.1603 +29372TIP3 H242740 2.123 0.247 2.650 -0.4800 0.1936 -0.7682 +29373TIP3 OH242741 2.511 4.264 1.370 0.4078 -0.3909 -0.0090 +29373TIP3 H142742 2.588 4.283 1.318 0.1220 -2.8265 -1.4805 +29373TIP3 H242743 2.440 4.257 1.306 -0.8835 0.8854 1.2125 +29374TIP3 OH242744 5.972 4.891 1.690 -0.0229 0.2786 -0.1154 +29374TIP3 H142745 6.068 4.892 1.700 -0.1343 1.6687 1.0323 +29374TIP3 H242746 5.958 4.850 1.604 1.5875 -0.0671 -0.2555 +29375TIP3 OH242747 9.219 0.294 20.696 0.2049 1.0074 0.2902 +29375TIP3 H142748 9.279 0.348 20.645 -0.2691 -0.6989 -2.2521 +29375TIP3 H242749 9.135 0.341 20.691 0.3171 1.1834 0.0650 +29376TIP3 OH242750 5.750 4.676 4.386 -0.6903 0.0892 -0.1375 +29376TIP3 H142751 5.722 4.695 4.297 0.2514 -0.1743 -0.5092 +29376TIP3 H242752 5.698 4.601 4.413 -0.3276 -0.4200 -0.8208 +29377TIP3 OH242753 6.659 1.790 0.162 0.8695 0.6661 0.4956 +29377TIP3 H142754 6.658 1.885 0.170 -1.7071 0.7373 0.3006 +29377TIP3 H242755 6.705 1.759 0.239 0.2329 2.0409 1.4608 +29378TIP3 OH242756 0.155 3.036 0.249 0.4674 -0.4406 0.7764 +29378TIP3 H142757 0.125 3.116 0.207 -0.1206 -0.3782 1.2985 +29378TIP3 H242758 0.141 3.051 0.342 0.4243 -1.1199 0.8848 +29379TIP3 OH242759 8.975 3.498 21.162 0.1592 0.3743 -0.6125 +29379TIP3 H142760 8.959 3.476 21.254 -0.9579 -0.2804 -0.9417 +29379TIP3 H242761 9.071 3.497 21.154 0.2791 0.5450 0.5602 +29380TIP3 OH242762 7.874 2.842 3.050 -0.2112 0.4894 0.1256 +29380TIP3 H142763 7.881 2.807 2.961 0.4521 0.8199 0.0383 +29380TIP3 H242764 7.784 2.876 3.056 -1.1121 -1.7735 0.4434 +29381TIP3 OH242765 3.128 0.936 1.611 0.1267 0.3930 0.1996 +29381TIP3 H142766 3.072 1.012 1.598 0.1435 0.8655 2.4154 +29381TIP3 H242767 3.217 0.971 1.609 0.1230 0.5727 1.6370 +29382TIP3 OH242768 0.146 0.988 20.321 -0.0438 0.2948 0.1950 +29382TIP3 H142769 0.148 1.044 20.399 -1.3509 0.3631 0.1991 +29382TIP3 H242770 0.090 0.914 20.347 0.4072 -0.2317 -0.3220 +29383TIP3 OH242771 7.668 2.574 3.686 -0.4935 0.8124 0.0283 +29383TIP3 H142772 7.643 2.589 3.777 2.6382 1.2480 0.9346 +29383TIP3 H242773 7.729 2.644 3.666 1.0531 -0.8348 -1.4458 +29384TIP3 OH242774 4.944 5.614 21.629 -0.0455 0.2955 -0.0140 +29384TIP3 H142775 4.936 5.683 21.695 -1.7521 -1.0996 1.3429 +29384TIP3 H242776 5.035 5.617 21.601 0.3433 1.9181 1.3114 +29385TIP3 OH242777 5.520 1.408 21.559 0.1558 -0.2709 -0.1548 +29385TIP3 H142778 5.567 1.359 21.627 0.1838 0.3597 0.2825 +29385TIP3 H242779 5.461 1.466 21.607 -0.3759 -0.3595 -0.6841 +29386TIP3 OH242780 3.424 2.665 2.180 0.1566 0.3563 -0.0106 +29386TIP3 H142781 3.510 2.706 2.176 0.4657 -0.2771 0.0760 +29386TIP3 H242782 3.405 2.658 2.274 0.0173 0.4723 -0.0286 +29387TIP3 OH242783 4.689 3.729 21.193 -0.1659 0.5894 -0.5738 +29387TIP3 H142784 4.632 3.660 21.158 2.6461 -1.5286 -1.3850 +29387TIP3 H242785 4.749 3.749 21.122 0.5602 2.2422 0.4355 +29388TIP3 OH242786 10.765 0.989 3.822 -0.4196 0.0930 -0.0560 +29388TIP3 H142787 10.734 0.920 3.763 1.7657 0.1259 -1.3472 +29388TIP3 H242788 10.788 0.942 3.903 -0.9172 -0.3639 -0.1744 +29389TIP3 OH242789 5.519 7.372 22.223 -0.9118 -0.4101 -0.4437 +29389TIP3 H142790 5.486 7.376 22.313 0.8678 -1.4609 0.2885 +29389TIP3 H242791 5.514 7.463 22.192 -2.8515 -0.2442 0.1773 +29390TIP3 OH242792 1.060 3.184 0.998 0.3445 0.2928 -0.1207 +29390TIP3 H142793 1.112 3.186 1.078 -1.2553 0.3889 0.9713 +29390TIP3 H242794 1.065 3.274 0.964 1.9758 -0.0293 -0.8031 +29391TIP3 OH242795 6.875 7.755 4.223 -0.2973 0.6466 -0.2341 +29391TIP3 H142796 6.939 7.733 4.290 -0.0893 0.3145 -0.5341 +29391TIP3 H242797 6.802 7.696 4.238 -0.8937 1.5721 0.6111 +29392TIP3 OH242798 2.208 4.044 3.295 -0.0960 0.3038 -0.6747 +29392TIP3 H142799 2.199 3.992 3.375 -0.0544 1.3780 0.0573 +29392TIP3 H242800 2.302 4.059 3.287 -0.1180 0.3710 -0.8091 +29393TIP3 OH242801 2.782 1.213 2.586 -0.3482 0.5208 0.4124 +29393TIP3 H142802 2.858 1.180 2.538 -1.2778 0.3415 -1.0094 +29393TIP3 H242803 2.756 1.141 2.643 -1.5456 -0.8045 -1.6882 +29394TIP3 OH242804 2.064 0.528 2.628 0.3012 0.5927 0.6543 +29394TIP3 H142805 2.037 0.437 2.637 1.0325 0.3638 0.6201 +29394TIP3 H242806 1.984 0.575 2.604 -0.3163 0.1519 1.8003 +29395TIP3 OH242807 3.387 7.382 19.229 -0.0977 0.5325 -0.0735 +29395TIP3 H142808 3.294 7.405 19.230 0.4004 2.8833 -1.2907 +29395TIP3 H242809 3.393 7.306 19.172 -1.3310 -0.0912 0.5931 +29396TIP3 OH242810 10.904 9.163 1.074 0.2466 -0.7608 -0.2827 +29396TIP3 H142811 10.964 9.189 1.144 -1.1854 -0.4013 0.8555 +29396TIP3 H242812 10.941 9.082 1.039 1.4082 -0.5286 0.3608 +29397TIP3 OH242813 0.449 0.740 19.390 0.3325 0.7496 -0.1798 +29397TIP3 H142814 0.379 0.805 19.390 0.0940 0.5563 1.7973 +29397TIP3 H242815 0.419 0.671 19.331 -0.4344 1.3882 -0.5418 +29398TIP3 OH242816 5.824 0.640 22.440 0.4026 0.2937 -0.3148 +29398TIP3 H142817 5.900 0.588 22.413 -0.1698 0.3142 -2.0541 +29398TIP3 H242818 5.805 0.610 22.529 3.4519 1.4661 0.8720 +29399TIP3 OH242819 6.857 2.554 1.736 0.5594 0.5407 -0.5800 +29399TIP3 H142820 6.881 2.646 1.731 0.6989 0.5300 -0.1951 +29399TIP3 H242821 6.762 2.554 1.732 0.6023 0.6032 -1.8522 +29400TIP3 OH242822 5.076 8.108 4.226 0.0334 0.5245 -0.0419 +29400TIP3 H142823 5.123 8.072 4.151 1.1643 0.2839 0.7577 +29400TIP3 H242824 5.081 8.040 4.292 -1.4101 0.5312 0.0855 +29401TIP3 OH242825 5.224 10.580 21.050 -0.3730 0.4181 0.1362 +29401TIP3 H142826 5.288 10.511 21.070 0.5904 1.6756 1.6258 +29401TIP3 H242827 5.207 10.622 21.134 -1.0874 1.8590 -0.6839 +29402TIP3 OH242828 11.289 9.437 20.104 0.4200 0.0868 -0.5407 +29402TIP3 H142829 11.225 9.484 20.051 0.8091 0.9039 -0.3129 +29402TIP3 H242830 11.254 9.348 20.113 0.4979 -0.1552 -2.4002 +29403TIP3 OH242831 2.782 9.307 20.865 -0.0931 0.2123 0.5834 +29403TIP3 H142832 2.823 9.335 20.783 0.6333 -1.3743 0.3652 +29403TIP3 H242833 2.710 9.250 20.837 -0.3895 0.3564 1.0436 +29404TIP3 OH242834 1.435 6.458 20.151 -0.2585 -0.3039 -0.6049 +29404TIP3 H142835 1.342 6.471 20.130 -0.6589 -0.9688 0.6438 +29404TIP3 H242836 1.445 6.496 20.238 0.8096 0.3446 -0.9940 +29405TIP3 OH242837 6.080 5.890 20.228 0.0687 -0.0725 0.0270 +29405TIP3 H142838 6.151 5.826 20.237 0.1990 0.0350 -0.2208 +29405TIP3 H242839 6.122 5.974 20.245 0.2320 0.0963 -1.1132 +29406TIP3 OH242840 10.869 1.950 2.305 -0.0358 -0.1029 -0.4541 +29406TIP3 H142841 10.924 1.886 2.260 -0.5146 -1.3566 0.6948 +29406TIP3 H242842 10.808 1.898 2.356 -0.3467 1.2755 0.6432 +29407TIP3 OH242843 10.183 2.502 22.071 -0.1954 0.1833 -0.3254 +29407TIP3 H142844 10.213 2.553 21.996 -0.4997 2.6530 1.1156 +29407TIP3 H242845 10.092 2.530 22.084 0.0222 0.2372 1.2725 +29408TIP3 OH242846 1.495 6.910 22.182 0.6410 -0.6134 -0.1274 +29408TIP3 H142847 1.483 6.877 22.093 0.7043 1.7262 -1.0585 +29408TIP3 H242848 1.410 6.897 22.224 0.7672 -2.2337 -0.3153 +29409TIP3 OH242849 8.307 5.092 0.531 0.1243 -0.4041 0.4762 +29409TIP3 H142850 8.301 5.181 0.497 0.4709 -0.1840 0.9958 +29409TIP3 H242851 8.222 5.053 0.510 -0.4649 0.4115 1.2782 +29410TIP3 OH242852 0.156 2.515 0.330 -0.1570 -0.2362 0.8273 +29410TIP3 H142853 0.106 2.476 0.259 1.0817 0.5689 -0.5546 +29410TIP3 H242854 0.108 2.492 0.409 -1.4983 -1.2987 -0.2477 +29411TIP3 OH242855 10.805 11.101 3.283 -0.4712 0.3958 0.1221 +29411TIP3 H142856 10.806 11.171 3.217 -0.8115 0.2505 -0.0394 +29411TIP3 H242857 10.830 11.022 3.235 1.7866 0.6963 0.6748 +29412TIP3 OH242858 10.385 6.958 22.118 -0.2408 0.1880 -0.1819 +29412TIP3 H142859 10.407 6.937 22.028 -1.1778 -1.4657 -0.0638 +29412TIP3 H242860 10.403 7.051 22.126 2.4108 -0.1297 -1.3089 +29413TIP3 OH242861 11.033 11.157 2.545 -0.0354 -0.6282 0.4804 +29413TIP3 H142862 10.998 11.185 2.630 -1.6023 1.9265 -0.8518 +29413TIP3 H242863 10.995 11.070 2.530 -1.9672 0.0366 1.2482 +29414TIP3 OH242864 3.926 3.243 19.218 -0.1735 0.3680 -0.4738 +29414TIP3 H142865 3.941 3.165 19.164 0.2198 0.3894 -0.3974 +29414TIP3 H242866 3.865 3.296 19.166 -0.9139 -0.2571 -0.2633 +29415TIP3 OH242867 6.150 6.342 4.278 -0.0379 -0.2935 -0.4189 +29415TIP3 H142868 6.163 6.291 4.358 -0.0830 1.4222 0.7520 +29415TIP3 H242869 6.055 6.353 4.271 0.0340 1.1732 0.4268 +29416TIP3 OH242870 4.982 6.605 3.146 0.4699 -0.5615 0.6277 +29416TIP3 H142871 4.964 6.698 3.162 0.3623 -0.2878 -0.8673 +29416TIP3 H242872 5.068 6.604 3.105 0.1585 -1.0288 -0.0475 +29417TIP3 OH242873 9.144 0.753 19.946 -0.0278 -0.0610 0.2122 +29417TIP3 H142874 9.230 0.748 19.989 0.6973 1.4145 -0.9702 +29417TIP3 H242875 9.090 0.804 20.005 0.7092 1.2270 -0.1814 +29418TIP3 OH242876 1.834 7.934 22.279 -0.1342 -0.1962 0.3513 +29418TIP3 H142877 1.815 8.025 22.302 -0.9726 -0.1297 -0.5928 +29418TIP3 H242878 1.924 7.936 22.247 0.5592 -0.0467 2.1675 +29419TIP3 OH242879 1.579 4.346 0.449 0.7630 -0.8124 0.2823 +29419TIP3 H142880 1.528 4.418 0.411 2.1189 -1.3791 -2.8594 +29419TIP3 H242881 1.514 4.277 0.466 -0.0049 -0.2220 -0.2030 +29420TIP3 OH242882 4.587 3.429 3.849 -0.0327 0.3071 0.1337 +29420TIP3 H142883 4.644 3.411 3.774 -1.0348 0.0749 -0.5901 +29420TIP3 H242884 4.500 3.404 3.820 -0.3707 -0.2743 1.5701 +29421TIP3 OH242885 2.672 2.486 22.434 -0.1883 -0.4178 0.3443 +29421TIP3 H142886 2.733 2.514 22.366 -1.4163 -0.2270 -0.7110 +29421TIP3 H242887 2.711 2.519 22.516 1.5936 -1.1253 -0.1631 +29422TIP3 OH242888 10.312 6.178 2.024 0.6777 -0.0640 -0.4708 +29422TIP3 H142889 10.390 6.127 2.001 -0.1089 -0.9893 -1.1534 +29422TIP3 H242890 10.287 6.222 1.942 1.3414 1.4680 0.1033 +29423TIP3 OH242891 2.512 6.691 2.270 -0.5615 -0.3794 -0.3357 +29423TIP3 H142892 2.521 6.771 2.218 -0.6298 0.5749 1.0626 +29423TIP3 H242893 2.585 6.694 2.331 -0.7358 -1.2460 -0.0802 +29424TIP3 OH242894 2.601 1.068 1.348 -0.1425 -0.4732 0.0960 +29424TIP3 H142895 2.543 1.135 1.384 0.9836 0.1693 0.7360 +29424TIP3 H242896 2.568 0.986 1.386 0.2835 0.0576 1.6945 +29425TIP3 OH242897 4.080 4.328 3.779 0.1793 0.2993 0.5576 +29425TIP3 H142898 4.046 4.248 3.737 -0.8274 -0.3183 2.4446 +29425TIP3 H242899 4.134 4.368 3.712 -0.9679 -0.8808 -1.1776 +29426TIP3 OH242900 9.314 4.126 1.998 -0.0466 -0.2243 0.1384 +29426TIP3 H142901 9.325 4.079 1.915 -0.6211 1.8911 -1.2171 +29426TIP3 H242902 9.391 4.183 2.004 1.6507 -2.5244 2.7184 +29427TIP3 OH242903 8.713 5.085 2.541 -0.0776 0.0136 0.1088 +29427TIP3 H142904 8.739 5.085 2.449 -2.6095 -1.2384 -0.6802 +29427TIP3 H242905 8.785 5.130 2.586 0.6344 1.8703 -2.6307 +29428TIP3 OH242906 11.097 5.748 20.325 0.0404 -0.1505 0.3837 +29428TIP3 H142907 11.046 5.672 20.354 -0.5037 0.7035 1.8041 +29428TIP3 H242908 11.123 5.727 20.236 -1.6192 -1.2374 0.1011 +29429TIP3 OH242909 5.791 2.789 3.011 0.2998 -0.4414 0.8365 +29429TIP3 H142910 5.821 2.748 3.093 -0.0895 1.8632 2.2387 +29429TIP3 H242911 5.868 2.835 2.978 0.6177 -1.8532 -0.4729 +29430TIP3 OH242912 2.829 8.795 21.149 -0.1237 -0.5029 0.5066 +29430TIP3 H142913 2.747 8.842 21.129 0.2879 -0.4850 -1.2884 +29430TIP3 H242914 2.888 8.862 21.182 -1.0812 -0.6717 2.7561 +29431TIP3 OH242915 6.647 1.807 22.296 -0.6384 -0.0453 0.2957 +29431TIP3 H142916 6.709 1.878 22.307 -1.5454 1.0001 -0.9619 +29431TIP3 H242917 6.673 1.765 22.214 0.0472 -1.3611 1.1549 +29432TIP3 OH242918 10.028 4.434 20.953 -0.5024 -0.0539 -0.4031 +29432TIP3 H142919 10.099 4.428 21.017 -0.3796 3.3199 -0.0486 +29432TIP3 H242920 10.072 4.442 20.869 -0.5619 -0.2710 -0.4575 +29433TIP3 OH242921 6.213 9.527 2.803 -0.4512 0.1556 -0.1659 +29433TIP3 H142922 6.236 9.444 2.844 0.1551 1.1396 1.5707 +29433TIP3 H242923 6.249 9.520 2.714 -0.9314 -1.6376 -0.2627 +29434TIP3 OH242924 10.353 11.381 21.704 0.1429 -0.1080 -0.3122 +29434TIP3 H142925 10.295 11.308 21.720 -2.4402 1.4168 -1.9546 +29434TIP3 H242926 10.296 11.451 21.672 2.7179 1.9823 -0.7408 +29435TIP3 OH242927 3.220 3.308 1.156 -0.2879 -0.1902 -0.5740 +29435TIP3 H142928 3.197 3.399 1.174 1.9176 0.2645 0.2697 +29435TIP3 H242929 3.259 3.310 1.069 -0.6322 -0.4140 -0.7352 +29436TIP3 OH242930 5.690 5.670 3.909 0.6264 -0.1498 -0.2751 +29436TIP3 H142931 5.595 5.681 3.906 0.5181 -0.4743 1.2160 +29436TIP3 H242932 5.703 5.598 3.971 1.8509 -0.0590 -0.4191 +29437TIP3 OH242933 6.148 3.855 3.195 -0.2118 0.1653 -0.4647 +29437TIP3 H142934 6.101 3.936 3.213 0.2717 0.2645 0.4221 +29437TIP3 H242935 6.176 3.824 3.282 2.0425 0.5481 -0.9838 +29438TIP3 OH242936 8.047 10.577 20.251 0.0562 0.5462 0.3576 +29438TIP3 H142937 8.116 10.609 20.309 -0.5239 0.8376 0.8926 +29438TIP3 H242938 7.970 10.567 20.307 -0.0767 -0.7542 -0.0133 +29439TIP3 OH242939 6.870 6.895 20.181 -0.2602 0.0694 0.2061 +29439TIP3 H142940 6.882 6.960 20.112 1.4275 -0.5993 -0.1847 +29439TIP3 H242941 6.823 6.823 20.138 0.5849 -0.2476 -0.2187 +29440TIP3 OH242942 3.194 4.959 2.992 -0.2248 -0.3635 -0.3464 +29440TIP3 H142943 3.288 4.975 2.991 -0.3185 0.2636 0.3048 +29440TIP3 H242944 3.162 5.001 2.912 -0.0102 -0.2025 -0.3488 +29441TIP3 OH242945 9.385 10.249 1.552 0.4698 -0.4159 0.4592 +29441TIP3 H142946 9.440 10.222 1.479 -0.4662 1.3618 -1.0019 +29441TIP3 H242947 9.298 10.261 1.513 -0.0887 0.4338 1.8921 +29442TIP3 OH242948 4.464 4.439 2.339 0.4171 1.1158 0.2634 +29442TIP3 H142949 4.427 4.524 2.317 2.1460 1.5266 -1.2070 +29442TIP3 H242950 4.450 4.385 2.261 -0.1536 0.2016 0.9712 +29443TIP3 OH242951 8.319 3.556 20.186 -0.3396 -0.2071 -0.2737 +29443TIP3 H142952 8.236 3.579 20.144 -0.8605 -1.0772 0.2436 +29443TIP3 H242953 8.319 3.605 20.268 -0.3456 -0.2028 -0.2767 +29444TIP3 OH242954 0.323 8.553 2.925 -0.1105 -0.0404 -0.3515 +29444TIP3 H142955 0.399 8.506 2.959 -0.7090 -0.6201 0.2065 +29444TIP3 H242956 0.337 8.644 2.953 1.5977 0.3986 -2.3699 +29445TIP3 OH242957 8.069 8.992 3.030 0.4395 0.1418 0.1123 +29445TIP3 H142958 8.043 9.084 3.033 0.2469 0.0928 -0.0339 +29445TIP3 H242959 8.023 8.956 2.955 0.8175 0.0145 -0.0599 +29446TIP3 OH242960 10.967 6.018 3.240 0.1432 0.4225 0.0416 +29446TIP3 H142961 10.970 6.028 3.144 0.3351 -0.7825 -0.0920 +29446TIP3 H242962 10.876 6.035 3.263 0.0168 0.3764 -0.4068 +29447TIP3 OH242963 6.740 6.130 2.025 -0.0907 0.8542 -0.1520 +29447TIP3 H142964 6.756 6.222 2.003 -2.8316 2.3645 3.2629 +29447TIP3 H242965 6.759 6.124 2.118 0.5938 -2.2947 -0.3883 +29448TIP3 OH242966 8.961 0.166 0.895 -0.3573 -0.1563 0.0356 +29448TIP3 H142967 8.960 0.158 0.799 -1.7668 2.9592 -0.3296 +29448TIP3 H242968 8.873 0.138 0.922 -0.1767 -0.4151 0.3648 +29449TIP3 OH242969 5.977 4.784 4.474 -0.4048 0.2491 0.2908 +29449TIP3 H142970 5.903 4.738 4.433 1.2483 -1.3220 -1.0787 +29449TIP3 H242971 6.014 4.720 4.535 2.1772 -0.6046 -1.9336 +29450TIP3 OH242972 7.607 1.890 20.064 0.2429 -0.5971 -0.2274 +29450TIP3 H142973 7.676 1.953 20.086 1.5458 -1.3550 -1.8558 +29450TIP3 H242974 7.596 1.900 19.969 -2.8569 0.3895 0.1249 +29451TIP3 OH242975 2.050 0.847 0.777 0.3906 0.3138 -0.2818 +29451TIP3 H142976 1.995 0.901 0.720 -0.6550 1.9088 2.1169 +29451TIP3 H242977 1.995 0.770 0.796 -0.6627 1.3982 1.2474 +29452TIP3 OH242978 2.471 8.883 3.613 -0.4428 0.1699 -0.3335 +29452TIP3 H142979 2.543 8.876 3.551 -0.7560 0.5236 -0.7349 +29452TIP3 H242980 2.415 8.952 3.579 -1.8422 -1.1880 -0.9117 +29453TIP3 OH242981 6.583 0.280 18.713 0.5301 0.5158 0.4675 +29453TIP3 H142982 6.516 0.281 18.644 0.6868 -1.7382 0.1896 +29453TIP3 H242983 6.662 0.311 18.670 0.0901 1.4845 0.3192 +29454TIP3 OH242984 0.875 4.635 22.358 0.5146 0.3381 0.6359 +29454TIP3 H142985 0.966 4.640 22.331 0.7567 1.9743 1.6264 +29454TIP3 H242986 0.871 4.686 22.439 -1.0951 -0.4920 1.1308 +29455TIP3 OH242987 2.754 8.349 3.731 -0.0241 0.5078 0.3495 +29455TIP3 H142988 2.818 8.281 3.714 -1.2573 -0.5628 -0.1496 +29455TIP3 H242989 2.806 8.429 3.742 1.5179 -0.6532 1.8989 +29456TIP3 OH242990 10.518 3.167 2.658 0.0057 0.1061 -0.1395 +29456TIP3 H142991 10.525 3.101 2.726 -0.8429 -2.0344 -1.9895 +29456TIP3 H242992 10.548 3.122 2.578 -2.0636 1.4410 -1.7654 +29457TIP3 OH242993 8.776 6.406 2.565 -0.0217 -0.2768 -0.0387 +29457TIP3 H142994 8.848 6.464 2.592 1.7445 -1.6039 -1.6308 +29457TIP3 H242995 8.700 6.440 2.612 1.4185 1.8016 0.9888 +29458TIP3 OH242996 0.167 6.490 20.359 0.2035 -0.1237 -0.1054 +29458TIP3 H142997 0.138 6.410 20.317 -0.4184 -0.3594 0.7358 +29458TIP3 H242998 0.091 6.548 20.355 0.7303 0.5249 -0.9385 +29459TIP3 OH242999 5.211 10.742 1.702 0.1534 -0.2046 0.6280 +29459TIP3 H143000 5.148 10.813 1.703 0.7026 0.3100 -0.1616 +29459TIP3 H243001 5.258 10.750 1.785 -1.1498 -0.9200 1.4612 +29460TIP3 OH243002 4.979 1.335 22.280 0.4268 -0.0065 -0.2331 +29460TIP3 H143003 4.929 1.281 22.219 -0.7430 0.8721 -0.0966 +29460TIP3 H243004 4.993 1.417 22.232 0.9427 0.0858 0.0731 +29461TIP3 OH243005 0.990 2.440 22.325 0.0103 0.8921 -0.1730 +29461TIP3 H143006 0.914 2.498 22.329 -0.6842 -0.0061 -0.1485 +29461TIP3 H243007 0.958 2.360 22.285 0.4289 -0.2971 1.7503 +29462TIP3 OH243008 7.613 2.170 20.005 0.3201 0.6476 0.5092 +29462TIP3 H143009 7.571 2.198 20.086 -1.1045 -3.0062 1.2393 +29462TIP3 H243010 7.702 2.146 20.031 0.7191 1.9697 0.4014 +29463TIP3 OH243011 8.928 2.985 3.325 0.1157 0.0998 0.2098 +29463TIP3 H143012 9.003 2.927 3.314 0.4838 0.3057 1.4623 +29463TIP3 H243013 8.852 2.928 3.312 0.4374 0.0926 -2.0451 +29464TIP3 OH243014 5.802 6.671 4.358 -0.4495 -0.0985 -0.2729 +29464TIP3 H143015 5.809 6.608 4.429 0.6139 0.3902 0.0911 +29464TIP3 H243016 5.743 6.739 4.391 0.9979 0.7694 0.7025 +29465TIP3 OH243017 9.102 0.967 18.986 -0.3414 0.1240 -0.1043 +29465TIP3 H143018 9.176 0.932 19.036 -1.4015 -0.5189 1.0771 +29465TIP3 H243019 9.060 0.889 18.948 0.5286 0.6098 -2.1780 +29466TIP3 OH243020 4.715 5.230 4.344 0.1144 -0.7226 -0.2538 +29466TIP3 H143021 4.739 5.314 4.384 -2.9605 0.5246 -0.7041 +29466TIP3 H243022 4.691 5.174 4.418 1.0286 -0.8126 -0.0169 +29467TIP3 OH243023 5.258 8.725 21.289 -0.3280 0.0037 -0.3054 +29467TIP3 H143024 5.250 8.731 21.384 -1.4091 2.8017 -0.4570 +29467TIP3 H243025 5.248 8.632 21.269 -1.5465 -0.4853 2.2034 +29468TIP3 OH243026 3.025 2.931 21.453 0.2525 -0.0990 0.0246 +29468TIP3 H143027 2.951 2.989 21.437 -2.2911 -3.0676 -0.0649 +29468TIP3 H243028 3.033 2.927 21.548 -0.8319 -0.9898 0.0942 +29469TIP3 OH243029 7.867 6.907 0.444 -0.4128 0.4901 0.0151 +29469TIP3 H143030 7.891 6.937 0.356 -1.0321 -0.1285 -0.3798 +29469TIP3 H243031 7.903 6.818 0.449 0.8646 1.0226 0.9362 +29470TIP3 OH243032 1.406 5.101 0.731 0.5123 0.0368 -0.4449 +29470TIP3 H143033 1.389 5.179 0.783 -0.4441 -0.3947 -0.0919 +29470TIP3 H243034 1.495 5.112 0.699 0.5155 1.0926 -0.0868 +29471TIP3 OH243035 3.346 1.279 0.345 -0.3181 -1.3034 -0.5582 +29471TIP3 H143036 3.338 1.290 0.250 -2.6905 0.6385 -0.2243 +29471TIP3 H243037 3.427 1.325 0.367 -2.4209 3.2538 -1.1435 +29472TIP3 OH243038 3.555 2.023 2.440 0.1034 -0.3228 -0.7430 +29472TIP3 H143039 3.465 2.013 2.410 0.3660 -0.3179 -1.5593 +29472TIP3 H243040 3.566 2.117 2.454 0.0627 -0.2965 -0.8932 +29473TIP3 OH243041 11.146 6.019 0.838 -0.1538 -0.0928 0.5319 +29473TIP3 H143042 11.095 5.997 0.916 0.5609 -1.0391 0.7495 +29473TIP3 H243043 11.128 5.947 0.777 -0.6774 0.6179 -0.1807 +29474TIP3 OH243044 7.232 8.132 22.462 0.6145 -0.1324 0.4150 +29474TIP3 H143045 7.275 8.051 22.491 -0.9481 -1.3588 -0.4963 +29474TIP3 H243046 7.259 8.140 22.370 1.6657 1.0462 0.8007 +29475TIP3 OH243047 0.555 10.159 21.300 0.2756 0.3452 -0.1444 +29475TIP3 H143048 0.620 10.092 21.279 0.2925 0.3745 -0.1862 +29475TIP3 H243049 0.606 10.238 21.316 0.3838 -0.0145 1.4526 +29476TIP3 OH243050 5.458 8.943 1.746 0.3578 0.4533 0.2394 +29476TIP3 H143051 5.410 8.892 1.811 0.8272 -0.1514 0.1167 +29476TIP3 H243052 5.550 8.935 1.771 0.5648 0.0307 -0.6183 +29477TIP3 OH243053 4.288 10.570 1.208 -0.2109 -0.1659 -0.0474 +29477TIP3 H143054 4.324 10.658 1.220 -0.8096 0.4393 -2.1967 +29477TIP3 H243055 4.361 10.517 1.177 0.2250 -0.5412 1.5534 +29478TIP3 OH243056 0.085 1.260 0.431 0.3524 -0.0674 0.0025 +29478TIP3 H143057 -0.007 1.238 0.419 0.0693 1.1744 -0.2580 +29478TIP3 H243058 0.121 1.188 0.483 -1.1066 0.1833 1.4243 +29479TIP3 OH243059 0.517 3.867 0.256 -0.1009 0.3796 -0.1255 +29479TIP3 H143060 0.570 3.940 0.289 1.4137 -0.2400 -1.0611 +29479TIP3 H243061 0.491 3.895 0.168 -3.2776 1.6031 1.0432 +29480TIP3 OH243062 2.868 5.352 2.264 -0.0987 0.2639 -0.2767 +29480TIP3 H143063 2.779 5.375 2.291 0.2173 -0.0284 1.1332 +29480TIP3 H243064 2.868 5.359 2.169 -1.9382 -0.8152 -0.3956 +29481TIP3 OH243065 10.099 10.792 2.840 0.5333 0.1515 -0.3161 +29481TIP3 H143066 10.146 10.803 2.757 -0.5307 -2.4885 -1.3768 +29481TIP3 H243067 10.007 10.780 2.813 -0.8230 4.2764 1.6186 +29482TIP3 OH243068 6.963 2.813 20.593 -0.6496 0.3481 0.1676 +29482TIP3 H143069 6.894 2.863 20.549 -0.6992 -0.1846 -0.3753 +29482TIP3 H243070 6.922 2.729 20.612 0.1266 -0.3175 -1.0107 +29483TIP3 OH243071 4.241 3.572 19.825 0.5894 0.3121 -0.1731 +29483TIP3 H143072 4.212 3.508 19.760 0.0263 0.8883 -0.5041 +29483TIP3 H243073 4.277 3.644 19.774 -1.7236 1.7019 -0.0027 +29484TIP3 OH243074 2.949 2.101 2.070 -0.3810 0.4513 0.1654 +29484TIP3 H143075 2.897 2.035 2.115 -1.5399 0.7939 -0.6225 +29484TIP3 H243076 3.038 2.065 2.069 -0.9865 -1.0938 -0.2429 +29485TIP3 OH243077 11.266 10.712 3.731 -0.2462 0.0113 -0.4181 +29485TIP3 H143078 11.335 10.776 3.711 0.2685 -0.8697 -1.6374 +29485TIP3 H243079 11.198 10.762 3.775 0.3554 1.2909 -0.8988 +29486TIP3 OH243080 4.332 2.103 22.447 0.1753 0.5796 -0.4548 +29486TIP3 H143081 4.280 2.169 22.492 0.0758 1.9097 -2.4060 +29486TIP3 H243082 4.271 2.031 22.431 -0.1184 0.6377 0.3374 +29487TIP3 OH243083 9.487 10.655 2.760 0.6132 -0.1053 -0.6115 +29487TIP3 H143084 9.503 10.580 2.817 0.6998 0.3461 -0.0369 +29487TIP3 H243085 9.555 10.650 2.693 1.6746 0.4151 0.4018 +29488TIP3 OH243086 3.563 6.895 1.427 -0.0413 -0.0762 -0.5293 +29488TIP3 H143087 3.489 6.938 1.471 -0.0337 -0.1980 -0.3957 +29488TIP3 H243088 3.584 6.953 1.354 0.2098 0.3480 -0.1312 +29489TIP3 OH243089 4.347 2.902 20.492 -0.2555 -0.6636 -0.0009 +29489TIP3 H143090 4.356 2.941 20.579 -0.0153 -1.1397 0.1873 +29489TIP3 H243091 4.359 2.976 20.431 -0.9625 -0.2222 0.3710 +29490TIP3 OH243092 11.376 1.554 20.415 0.2308 -0.3183 0.1668 +29490TIP3 H143093 11.412 1.562 20.503 2.2768 0.3898 -0.6561 +29490TIP3 H243094 11.303 1.494 20.423 1.4944 -1.6854 2.0409 +29491TIP3 OH243095 4.583 8.554 1.142 -0.5065 -0.5670 -0.3764 +29491TIP3 H143096 4.489 8.541 1.131 -0.5571 -0.3047 -0.2475 +29491TIP3 H243097 4.602 8.518 1.229 -0.2456 -1.8946 -0.9605 +29492TIP3 OH243098 8.632 1.966 18.913 0.0560 0.5206 0.3662 +29492TIP3 H143099 8.611 1.977 19.006 -1.7202 2.3028 -0.1797 +29492TIP3 H243100 8.607 1.875 18.894 -1.9722 0.8699 1.1014 +29493TIP3 OH243101 1.563 0.158 20.834 0.2052 0.2504 -0.2561 +29493TIP3 H143102 1.643 0.116 20.867 -0.3300 0.5888 1.6211 +29493TIP3 H243103 1.592 0.209 20.758 1.0562 -2.6226 -1.9979 +29494TIP3 OH243104 9.409 4.411 3.036 -0.3482 -0.2055 -0.1439 +29494TIP3 H143105 9.463 4.490 3.028 -3.1740 1.7679 -1.1720 +29494TIP3 H243106 9.453 4.347 2.980 1.7528 0.7311 0.3162 +29495TIP3 OH243107 7.121 10.138 2.214 -0.2836 0.2515 0.1973 +29495TIP3 H143108 7.165 10.218 2.242 0.3782 0.2932 -0.9036 +29495TIP3 H243109 7.055 10.167 2.152 -0.3848 -0.0165 0.1767 +29496TIP3 OH243110 0.275 6.063 3.149 0.9032 0.0465 0.7990 +29496TIP3 H143111 0.229 6.040 3.230 0.7554 2.2337 1.3908 +29496TIP3 H243112 0.317 6.147 3.168 -0.8864 1.7218 -2.0228 +29497TIP3 OH243113 4.494 4.484 21.541 -0.1451 0.2454 0.3342 +29497TIP3 H143114 4.437 4.408 21.551 -1.8930 1.5112 0.6102 +29497TIP3 H243115 4.581 4.453 21.567 -0.9671 -1.4345 1.2526 +29498TIP3 OH243116 9.366 11.046 2.664 -0.4197 0.2749 0.8986 +29498TIP3 H143117 9.456 11.035 2.631 -0.9833 0.0964 -0.6568 +29498TIP3 H243118 9.326 10.959 2.653 -1.1716 0.6849 0.3089 +29499TIP3 OH243119 3.750 7.531 2.898 0.1464 -0.6864 -0.1306 +29499TIP3 H143120 3.831 7.547 2.849 -0.7720 2.7755 -0.7496 +29499TIP3 H243121 3.764 7.446 2.939 3.4965 -0.8854 -1.3682 +29500TIP3 OH243122 0.496 8.241 2.136 -0.0828 -0.3704 -0.2936 +29500TIP3 H143123 0.536 8.326 2.154 0.8084 -0.9616 0.6538 +29500TIP3 H243124 0.571 8.183 2.120 -0.7141 -0.6160 -2.8191 +29501TIP3 OH243125 0.382 3.137 21.507 0.0167 0.5754 0.4829 +29501TIP3 H143126 0.342 3.208 21.557 0.8054 0.4133 1.3806 +29501TIP3 H243127 0.366 3.159 21.416 1.2964 2.5703 0.6814 +29502TIP3 OH243128 5.435 9.140 21.780 -0.0036 -0.3673 0.2313 +29502TIP3 H143129 5.393 9.138 21.694 0.3211 2.3670 -0.0601 +29502TIP3 H243130 5.374 9.188 21.836 1.1703 0.6643 0.6746 +29503TIP3 OH243131 3.807 5.983 20.470 -0.7923 0.0975 0.3336 +29503TIP3 H143132 3.851 5.898 20.467 -2.0469 -0.5425 -1.1087 +29503TIP3 H243133 3.782 5.994 20.562 -2.2508 -1.9968 0.2558 +29504TIP3 OH243134 5.224 9.151 20.304 -0.7122 -0.2748 0.6555 +29504TIP3 H143135 5.233 9.180 20.395 -0.0705 -1.3021 0.9376 +29504TIP3 H243136 5.165 9.075 20.308 0.1926 -1.0208 0.3860 +29505TIP3 OH243137 3.404 0.451 2.833 0.2282 0.0723 0.1473 +29505TIP3 H143138 3.363 0.383 2.887 -0.6072 0.1270 -0.3878 +29505TIP3 H243139 3.423 0.407 2.750 0.3764 0.3004 0.0606 +29506TIP3 OH243140 5.869 6.081 22.032 0.0631 -0.5700 -0.0362 +29506TIP3 H143141 5.784 6.098 21.993 0.4731 -1.1466 -1.2462 +29506TIP3 H243142 5.861 6.109 22.123 -0.5847 1.9254 -0.8078 +29507TIP3 OH243143 7.048 5.895 0.379 0.3193 -0.2857 -0.0812 +29507TIP3 H143144 7.007 5.856 0.456 -0.6643 3.8144 1.7356 +29507TIP3 H243145 7.137 5.860 0.380 -0.5913 -2.8014 0.9683 +29508TIP3 OH243146 0.044 5.875 2.552 0.4548 -0.4100 0.0821 +29508TIP3 H143147 -0.012 5.838 2.620 -1.2187 1.1581 -0.3461 +29508TIP3 H243148 0.082 5.799 2.507 0.6485 -1.4830 1.9586 +29509TIP3 OH243149 3.819 6.417 1.385 0.1107 -0.5987 -0.3418 +29509TIP3 H143150 3.913 6.420 1.403 -0.0674 2.0697 0.6180 +29509TIP3 H243151 3.788 6.506 1.404 -3.0186 -1.9312 1.6155 +29510TIP3 OH243152 8.467 1.313 19.216 -0.1484 -0.0852 -0.4685 +29510TIP3 H143153 8.474 1.259 19.295 2.2687 -1.7156 -1.6597 +29510TIP3 H243154 8.556 1.312 19.179 -0.9816 1.4005 -2.7148 +29511TIP3 OH243155 5.140 5.280 19.992 0.1306 0.0208 0.5233 +29511TIP3 H143156 5.198 5.213 20.026 2.0296 1.6978 0.7551 +29511TIP3 H243157 5.188 5.319 19.919 -1.1201 0.7995 0.0829 +29512TIP3 OH243158 1.835 2.437 21.813 -0.1096 0.2299 1.0702 +29512TIP3 H143159 1.804 2.346 21.815 0.6083 -0.0717 -0.4130 +29512TIP3 H243160 1.766 2.487 21.856 -0.3005 -1.0652 2.3555 +29513TIP3 OH243161 0.647 3.913 1.960 -0.1949 0.7714 0.1506 +29513TIP3 H143162 0.577 3.889 1.899 0.6672 0.4215 -0.7425 +29513TIP3 H243163 0.622 4.000 1.993 -1.6338 0.1518 0.7811 +29514TIP3 OH243164 5.849 10.845 18.845 -1.0632 0.4862 0.1152 +29514TIP3 H143165 5.800 10.917 18.806 -0.6058 -0.0326 -1.4827 +29514TIP3 H243166 5.830 10.769 18.789 0.3404 -0.0768 0.3581 +29515TIP3 OH243167 2.405 4.120 19.867 -0.4307 -0.0665 0.0268 +29515TIP3 H143168 2.427 4.113 19.774 -1.2564 -0.9208 -0.1181 +29515TIP3 H243169 2.385 4.213 19.880 -2.9597 -0.3453 -1.2912 +29516TIP3 OH243170 9.957 3.506 0.054 -0.0514 0.2544 -0.0825 +29516TIP3 H143171 9.946 3.577 0.117 -3.0516 -0.6764 0.5683 +29516TIP3 H243172 10.003 3.438 0.102 -1.6894 -0.1657 0.9532 +29517TIP3 OH243173 2.235 2.346 2.131 0.2191 0.0271 0.3184 +29517TIP3 H143174 2.209 2.435 2.155 0.5993 0.1584 0.2494 +29517TIP3 H243175 2.169 2.319 2.066 -0.6459 -0.2244 1.2663 +29518TIP3 OH243176 0.462 0.701 1.793 -0.5390 -0.2018 0.8401 +29518TIP3 H143177 0.473 0.692 1.699 1.3304 0.0510 1.0048 +29518TIP3 H243178 0.425 0.789 1.805 2.4081 1.1917 0.4754 +29519TIP3 OH243179 6.860 6.177 3.474 -0.3201 0.2287 -0.0007 +29519TIP3 H143180 6.872 6.221 3.558 -0.7564 0.0465 0.1619 +29519TIP3 H243181 6.827 6.246 3.416 -2.9850 -0.2617 0.7756 +29520TIP3 OH243182 0.896 5.282 20.510 -0.0862 -0.5071 -1.0745 +29520TIP3 H143183 0.883 5.201 20.558 2.3651 -1.0840 -1.2502 +29520TIP3 H243184 0.922 5.254 20.422 -0.4371 0.4776 -1.5018 +29521TIP3 OH243185 5.844 2.332 2.433 0.3998 0.0466 0.3671 +29521TIP3 H143186 5.872 2.253 2.387 1.5922 1.0893 -0.7761 +29521TIP3 H243187 5.880 2.323 2.521 -1.1700 -1.5685 0.9077 +29522TIP3 OH243188 9.692 9.187 20.436 -0.1085 -0.0763 0.2343 +29522TIP3 H143189 9.783 9.189 20.465 0.3101 0.7262 -1.0394 +29522TIP3 H243190 9.692 9.128 20.362 -0.2660 1.1939 -0.8179 +29523TIP3 OH243191 5.884 9.370 20.084 -0.1627 -0.2820 0.1301 +29523TIP3 H143192 5.869 9.448 20.030 2.1364 -0.5050 -0.9585 +29523TIP3 H243193 5.907 9.301 20.021 2.5135 -0.5854 1.2892 +29524TIP3 OH243194 1.883 9.696 1.010 -0.6551 -0.0518 0.3043 +29524TIP3 H143195 1.933 9.616 0.991 0.8662 1.2180 -1.3122 +29524TIP3 H243196 1.901 9.754 0.936 0.6076 2.9317 2.7312 +29525TIP3 OH243197 9.241 9.639 2.007 -0.2313 -0.0767 0.2613 +29525TIP3 H143198 9.296 9.633 1.929 -2.1521 0.0574 -1.1833 +29525TIP3 H243199 9.178 9.567 1.997 -0.8437 0.2750 1.4254 +29526TIP3 OH243200 0.131 3.279 1.063 0.0404 0.0299 -0.6572 +29526TIP3 H143201 0.095 3.191 1.055 1.0545 -0.5879 0.9273 +29526TIP3 H243202 0.055 3.337 1.063 -0.7854 -1.0054 0.0169 +29527TIP3 OH243203 1.782 4.367 0.113 -0.2265 -0.2234 0.1903 +29527TIP3 H143204 1.801 4.447 0.160 1.9251 -0.5340 -0.0339 +29527TIP3 H243205 1.780 4.393 0.021 -2.1389 -0.0116 0.2616 +29528TIP3 OH243206 8.867 4.942 3.645 0.5155 0.7009 1.2731 +29528TIP3 H143207 8.813 4.982 3.713 -3.9615 0.3926 -1.6785 +29528TIP3 H243208 8.860 5.001 3.570 1.8961 -0.8922 -0.2128 +29529TIP3 OH243209 9.639 11.528 3.191 0.7000 -0.6461 -0.2188 +29529TIP3 H143210 9.591 11.457 3.233 0.0546 0.8412 1.6724 +29529TIP3 H243211 9.731 11.513 3.216 0.5261 -0.6335 0.4407 +29530TIP3 OH243212 11.511 10.088 1.451 -0.4219 0.5963 0.1564 +29530TIP3 H143213 11.522 10.183 1.456 1.3798 0.3982 0.7415 +29530TIP3 H243214 11.567 10.061 1.378 -0.2619 -0.0940 0.5272 +29531TIP3 OH243215 10.038 0.854 1.564 0.2906 0.1973 0.1421 +29531TIP3 H143216 10.127 0.842 1.594 0.6465 -0.0224 -0.9526 +29531TIP3 H243217 10.028 0.791 1.492 -0.3853 0.9733 -0.4616 +29532TIP3 OH243218 11.137 8.137 19.522 -0.4378 0.2295 -0.0394 +29532TIP3 H143219 11.151 8.050 19.560 0.0691 1.1064 1.9208 +29532TIP3 H243220 11.219 8.157 19.476 0.7849 0.9520 2.2980 +29533TIP3 OH243221 0.586 8.602 22.234 0.1260 0.2540 0.1923 +29533TIP3 H143222 0.626 8.515 22.227 1.2408 0.7353 0.4214 +29533TIP3 H243223 0.570 8.614 22.327 -2.3397 -0.6829 -0.0233 +29534TIP3 OH243224 4.878 2.845 0.799 0.4765 0.4078 -0.1063 +29534TIP3 H143225 4.914 2.813 0.881 1.7342 1.5201 -0.1990 +29534TIP3 H243226 4.784 2.853 0.815 0.5745 -0.3254 0.8961 +29535TIP3 OH243227 8.960 4.121 20.126 0.2463 -0.4024 0.5569 +29535TIP3 H143228 8.961 4.181 20.200 -1.6229 -1.2421 1.3241 +29535TIP3 H243229 8.989 4.174 20.051 0.5370 0.8989 1.5668 +29536TIP3 OH243230 8.369 8.259 4.291 -0.1490 -0.1213 -0.4171 +29536TIP3 H143231 8.340 8.199 4.360 0.9205 -0.2907 -0.0930 +29536TIP3 H243232 8.335 8.344 4.318 -0.2239 -0.2826 0.0152 +29537TIP3 OH243233 2.096 6.543 0.058 -0.8150 -0.6329 0.0316 +29537TIP3 H143234 2.138 6.615 0.012 -1.6010 -0.2676 -0.1401 +29537TIP3 H243235 2.048 6.495 -0.009 -1.2262 -0.6341 0.3188 +29538TIP3 OH243236 2.027 1.730 2.227 0.0826 0.7690 0.0364 +29538TIP3 H143237 2.122 1.726 2.219 0.2381 0.6120 1.5739 +29538TIP3 H243238 1.996 1.648 2.188 0.3204 1.9503 -2.8742 +29539TIP3 OH243239 0.027 2.873 22.049 0.1164 0.3152 -0.4120 +29539TIP3 H143240 -0.047 2.851 21.993 1.3349 0.1509 -2.0404 +29539TIP3 H243241 0.063 2.789 22.076 -0.7995 0.3912 1.1343 +29540TIP3 OH243242 4.074 7.835 1.461 -0.1825 0.2755 0.0860 +29540TIP3 H143243 3.996 7.824 1.407 1.2713 1.1774 -2.3394 +29540TIP3 H243244 4.059 7.916 1.510 -1.6363 -0.7035 1.3756 +29541TIP3 OH243245 0.051 1.568 1.047 0.6260 -0.5731 -0.0625 +29541TIP3 H143246 0.075 1.482 1.080 -0.0053 -1.0432 -0.8122 +29541TIP3 H243247 0.095 1.629 1.107 0.9212 -1.4025 0.5911 +29542TIP3 OH243248 10.825 0.006 20.940 0.1335 0.1430 0.5099 +29542TIP3 H143249 10.857 0.020 21.029 1.0120 -0.2574 0.2608 +29542TIP3 H243250 10.897 0.033 20.884 -0.4374 0.4424 -0.0875 +29543TIP3 OH243251 10.072 3.313 0.198 0.1337 0.4166 0.2014 +29543TIP3 H143252 10.146 3.257 0.175 0.7668 1.3526 -0.1200 +29543TIP3 H243253 10.052 3.290 0.289 0.7858 0.1107 0.2763 +29544TIP3 OH243254 7.220 8.601 2.369 -0.6188 0.1111 -0.6055 +29544TIP3 H143255 7.162 8.621 2.296 0.0347 0.1608 -1.1241 +29544TIP3 H243256 7.171 8.541 2.424 -1.6099 1.0766 -0.4035 +29545TIP3 OH243257 4.490 7.878 20.815 -0.0246 0.3485 -0.2365 +29545TIP3 H143258 4.429 7.885 20.889 0.0155 -0.2622 -0.1422 +29545TIP3 H243259 4.487 7.964 20.773 -1.9663 -0.0313 -1.0120 +29546TIP3 OH243260 7.980 9.182 21.429 -0.1659 0.2016 -0.0170 +29546TIP3 H143261 7.969 9.087 21.434 -1.7064 0.3559 -0.1028 +29546TIP3 H243262 7.905 9.217 21.476 0.7107 1.3832 0.5332 +29547TIP3 OH243263 8.655 8.057 4.381 -0.1011 0.5526 -0.4215 +29547TIP3 H143264 8.645 8.109 4.301 0.9855 1.0265 -0.2656 +29547TIP3 H243265 8.719 7.990 4.358 -0.8428 -0.1906 -0.3588 +29548TIP3 OH243266 4.523 6.345 2.602 0.6486 0.2395 -0.4061 +29548TIP3 H143267 4.610 6.355 2.565 0.8999 0.2869 0.1937 +29548TIP3 H243268 4.479 6.429 2.584 0.8733 0.3755 -0.3192 +29549TIP3 OH243269 6.155 9.588 1.684 -0.4346 0.1112 -0.1784 +29549TIP3 H143270 6.183 9.672 1.648 -0.1899 0.1772 0.1536 +29549TIP3 H243271 6.137 9.606 1.777 2.4083 -0.7718 0.6572 +29550TIP3 OH243272 6.688 8.325 3.441 -0.3133 -0.1632 -0.1724 +29550TIP3 H143273 6.728 8.308 3.356 -0.9448 0.1415 -0.5367 +29550TIP3 H243274 6.751 8.380 3.487 0.6364 -1.4006 0.0786 +29551TIP3 OH243275 4.900 7.508 0.365 0.0401 -0.4939 0.2083 +29551TIP3 H143276 4.852 7.442 0.316 0.6555 -1.0924 0.3883 +29551TIP3 H243277 4.841 7.532 0.437 -0.9168 0.4834 -0.8629 +29552TIP3 OH243278 2.221 10.193 1.665 -0.1549 0.0479 0.4849 +29552TIP3 H143279 2.248 10.210 1.756 1.0180 -0.1231 0.1821 +29552TIP3 H243280 2.293 10.143 1.627 1.1327 3.1489 -1.5911 +29553TIP3 OH243281 4.777 8.082 21.854 0.1323 -0.2054 0.3730 +29553TIP3 H143282 4.729 8.079 21.772 0.8881 1.3255 -0.1703 +29553TIP3 H243283 4.731 8.021 21.911 -2.2728 0.9276 -0.2079 +29554TIP3 OH243284 9.965 7.651 19.575 -0.0134 -0.2351 0.0219 +29554TIP3 H143285 9.908 7.597 19.629 -2.5265 1.0860 -1.1355 +29554TIP3 H243286 9.936 7.635 19.485 0.7689 1.2190 -0.5292 +29555TIP3 OH243287 11.378 4.722 3.483 0.3428 0.1720 0.5033 +29555TIP3 H143288 11.405 4.650 3.540 -1.0012 -0.3268 0.5637 +29555TIP3 H243289 11.358 4.794 3.542 -0.8229 -0.2703 0.6893 +29556TIP3 OH243290 0.397 10.258 21.610 0.0704 -0.3104 0.3046 +29556TIP3 H143291 0.415 10.264 21.516 0.4087 -0.2452 0.3707 +29556TIP3 H243292 0.441 10.177 21.638 2.9466 1.3684 1.0429 +29557TIP3 OH243293 8.534 9.733 1.611 0.4966 -0.8281 0.0538 +29557TIP3 H143294 8.442 9.758 1.619 0.6422 0.2116 -1.1654 +29557TIP3 H243295 8.533 9.649 1.566 0.1791 -0.0295 -1.4755 +29558TIP3 OH243296 10.083 9.974 0.741 -0.4308 0.3940 0.5495 +29558TIP3 H143297 10.101 9.990 0.648 -2.2259 0.4341 0.1818 +29558TIP3 H243298 10.143 10.032 0.787 -0.0357 0.9242 -0.5838 +29559TIP3 OH243299 7.636 10.966 3.328 -0.0116 0.5588 -0.6593 +29559TIP3 H143300 7.598 11.031 3.387 0.5373 0.4429 -0.1684 +29559TIP3 H243301 7.568 10.899 3.319 -0.3916 0.9536 -0.7747 +29560TIP3 OH243302 7.953 3.724 2.540 -0.1681 0.0667 0.0568 +29560TIP3 H143303 7.963 3.640 2.585 0.3558 -0.2244 -0.5887 +29560TIP3 H243304 8.021 3.780 2.578 -0.9912 0.4458 1.0164 +29561TIP3 OH243305 8.222 4.936 3.480 0.1217 0.5841 -0.0558 +29561TIP3 H143306 8.292 4.978 3.530 -0.5373 -1.6802 3.0619 +29561TIP3 H243307 8.267 4.874 3.423 0.7536 0.6002 0.4160 +29562TIP3 OH243308 4.845 4.974 3.458 0.2550 0.3273 0.6563 +29562TIP3 H143309 4.933 4.936 3.467 0.3633 0.7198 1.3095 +29562TIP3 H243310 4.843 5.045 3.523 -0.3574 0.6685 0.2745 +29563TIP3 OH243311 4.301 11.078 21.417 0.4525 0.2244 0.1570 +29563TIP3 H143312 4.312 11.016 21.489 -1.2976 -0.3051 0.0235 +29563TIP3 H243313 4.389 11.111 21.400 1.5512 -2.5075 -0.0431 +29564TIP3 OH243314 3.726 7.241 21.495 -0.1086 -0.1441 0.6877 +29564TIP3 H143315 3.766 7.228 21.409 0.9953 0.8480 1.0344 +29564TIP3 H243316 3.788 7.202 21.557 -0.4821 -0.0853 1.1020 +29565TIP3 OH243317 7.151 9.773 22.014 0.0162 -0.7385 0.6123 +29565TIP3 H143318 7.130 9.845 22.074 0.9509 1.5507 -1.6067 +29565TIP3 H243319 7.066 9.745 21.979 -0.2541 0.3291 0.3932 +29566TIP3 OH243320 4.059 2.711 3.398 0.3251 0.0618 -0.3754 +29566TIP3 H143321 3.986 2.675 3.449 0.4450 -0.9414 -0.8739 +29566TIP3 H243322 4.032 2.701 3.307 -0.1148 2.3235 -0.5565 +29567TIP3 OH243323 9.447 4.793 4.233 0.7684 0.7285 -0.2214 +29567TIP3 H143324 9.510 4.721 4.235 1.5717 1.3846 -1.0017 +29567TIP3 H243325 9.500 4.871 4.252 -0.2562 1.0347 1.6127 +29568TIP3 OH243326 0.405 3.489 20.529 -0.2069 -0.4168 0.1110 +29568TIP3 H143327 0.411 3.499 20.434 0.4600 -0.5692 0.1312 +29568TIP3 H243328 0.493 3.464 20.556 0.0056 1.1127 0.9531 +29569TIP3 OH243329 5.611 4.338 1.145 0.0330 -0.1218 0.0164 +29569TIP3 H143330 5.583 4.410 1.201 -0.7337 1.3932 -2.1966 +29569TIP3 H243331 5.530 4.303 1.108 0.2472 -3.0372 1.9490 +29570TIP3 OH243332 6.357 9.768 2.296 0.3428 -0.0037 -0.5158 +29570TIP3 H143333 6.404 9.733 2.220 0.2043 0.4734 -0.8284 +29570TIP3 H243334 6.415 9.835 2.331 0.0384 0.3756 -0.7211 +29571TIP3 OH243335 3.221 10.914 21.073 0.4967 -0.4082 -0.1572 +29571TIP3 H143336 3.195 10.945 21.160 0.3490 0.0500 -0.3620 +29571TIP3 H243337 3.186 10.825 21.068 -1.8090 0.4417 -0.7304 +29572TIP3 OH243338 3.157 2.474 0.641 -0.3938 -0.1756 -0.1255 +29572TIP3 H143339 3.125 2.547 0.694 -0.2823 0.5423 -1.0175 +29572TIP3 H243340 3.109 2.482 0.558 -0.7382 -1.4124 -0.0599 +29573TIP3 OH243341 11.272 10.059 19.388 -0.5019 -0.5166 -0.3273 +29573TIP3 H143342 11.258 9.971 19.351 0.0949 -0.7738 0.0610 +29573TIP3 H243343 11.282 10.045 19.482 1.3509 -0.2433 -0.4502 +29574TIP3 OH243344 7.891 5.050 4.433 -0.5488 -0.0405 0.0494 +29574TIP3 H143345 7.799 5.032 4.454 -0.6300 0.6935 0.3443 +29574TIP3 H243346 7.917 5.119 4.494 0.1984 -0.2356 -0.0384 +29575TIP3 OH243347 0.223 9.653 19.306 -0.2990 -0.1953 -0.3680 +29575TIP3 H143348 0.192 9.686 19.221 -1.3596 1.0851 0.4920 +29575TIP3 H243349 0.158 9.587 19.331 -0.7339 0.3942 0.0710 +29576TIP3 OH243350 6.486 4.286 2.229 0.1928 -0.2189 -0.0639 +29576TIP3 H143351 6.499 4.242 2.145 0.7655 0.0175 -0.0996 +29576TIP3 H243352 6.568 4.331 2.246 -0.4839 1.1429 -0.1995 +29577TIP3 OH243353 8.774 10.309 0.448 -0.3538 -0.4716 -0.1605 +29577TIP3 H143354 8.759 10.216 0.430 0.5408 -0.6808 0.1074 +29577TIP3 H243355 8.686 10.347 0.452 -0.6919 -0.9168 -2.2149 +29578TIP3 OH243356 7.177 6.775 2.757 0.2925 -0.2915 -0.3064 +29578TIP3 H143357 7.177 6.729 2.841 0.6949 0.4956 0.1402 +29578TIP3 H243358 7.130 6.718 2.697 -1.6989 -0.0042 0.9193 +29579TIP3 OH243359 1.515 9.974 3.101 0.0854 0.2204 0.2906 +29579TIP3 H143360 1.465 9.922 3.038 -1.4912 0.1562 1.5238 +29579TIP3 H243361 1.507 9.926 3.184 0.4037 1.3203 0.9822 +29580TIP3 OH243362 5.292 3.441 0.096 0.1301 0.3621 -0.4343 +29580TIP3 H143363 5.353 3.387 0.045 0.6064 -0.3145 0.8123 +29580TIP3 H243364 5.291 3.401 0.183 -1.9682 0.4620 -0.3574 +29581TIP3 OH243365 8.061 2.692 2.517 0.0163 0.0037 0.1804 +29581TIP3 H143366 8.137 2.652 2.474 0.0888 0.6530 -0.3178 +29581TIP3 H243367 8.072 2.786 2.502 0.3796 0.3184 2.1890 +29582TIP3 OH243368 5.225 6.714 22.441 -0.2152 -0.6408 0.5283 +29582TIP3 H143369 5.184 6.734 22.526 0.3263 0.9178 0.4503 +29582TIP3 H243370 5.159 6.662 22.395 -0.1026 -2.4974 2.2866 +29583TIP3 OH243371 7.360 0.703 3.423 0.1726 0.1035 0.0581 +29583TIP3 H143372 7.304 0.627 3.441 0.7819 -0.1134 1.1587 +29583TIP3 H243373 7.332 0.768 3.488 1.5067 -0.1843 0.9492 +29584TIP3 OH243374 11.122 2.387 21.459 0.1783 -0.0470 -0.3616 +29584TIP3 H143375 11.088 2.384 21.369 -0.2018 -2.7517 -0.2202 +29584TIP3 H243376 11.050 2.422 21.511 -0.2878 -0.2199 -0.8764 +29585TIP3 OH243377 7.423 4.501 3.298 0.2247 -0.1614 0.0175 +29585TIP3 H143378 7.485 4.574 3.296 0.0224 0.0195 -2.1610 +29585TIP3 H243379 7.466 4.432 3.248 0.3159 -1.5109 1.8651 +29586TIP3 OH243380 9.444 5.422 20.337 -0.8790 -0.1545 0.1443 +29586TIP3 H143381 9.471 5.409 20.247 0.8230 0.0399 0.5937 +29586TIP3 H243382 9.485 5.350 20.385 -3.3038 -1.3835 0.5276 +29587TIP3 OH243383 7.119 3.461 0.277 -0.1627 -0.1540 -0.3868 +29587TIP3 H143384 7.208 3.425 0.283 0.1007 0.5816 0.3994 +29587TIP3 H243385 7.131 3.556 0.287 -1.1257 -0.1359 0.8487 +29588TIP3 OH243386 0.773 8.699 21.922 0.1544 -0.0547 0.4929 +29588TIP3 H143387 0.730 8.631 21.973 2.4985 -2.4166 -0.4476 +29588TIP3 H243388 0.847 8.726 21.976 0.3944 0.2693 0.0055 +29589TIP3 OH243389 8.282 4.126 2.721 0.2915 0.5342 0.3259 +29589TIP3 H143390 8.340 4.114 2.646 0.3407 1.1111 0.2658 +29589TIP3 H243391 8.264 4.220 2.723 -0.9247 0.3204 0.1433 +29590TIP3 OH243392 7.520 10.045 22.259 0.0548 0.3927 -0.0170 +29590TIP3 H143393 7.602 9.997 22.250 0.1506 0.6523 -0.5672 +29590TIP3 H243394 7.460 10.002 22.199 -0.3484 -0.0720 0.7041 +29591TIP3 OH243395 0.706 3.188 21.039 -0.3789 0.4993 0.0455 +29591TIP3 H143396 0.718 3.281 21.019 -0.1463 0.2493 -1.0471 +29591TIP3 H243397 0.795 3.154 21.047 -0.4207 0.0849 -1.0326 +29592TIP3 OH243398 10.878 3.807 2.896 -0.3828 0.4241 -0.0349 +29592TIP3 H143399 10.802 3.788 2.842 -0.4080 0.8195 -0.1391 +29592TIP3 H243400 10.881 3.903 2.901 0.5993 0.4462 -0.7311 +29593TIP3 OH243401 10.255 9.164 1.956 0.4708 0.3637 -0.1826 +29593TIP3 H143402 10.224 9.135 1.870 -0.9518 -0.7958 0.6778 +29593TIP3 H243403 10.269 9.258 1.945 -0.1259 0.3266 -1.5540 +29594TIP3 OH243404 8.930 5.403 0.347 0.4257 0.2315 -0.3659 +29594TIP3 H143405 8.931 5.309 0.325 0.7269 -0.8904 3.6943 +29594TIP3 H243406 8.837 5.423 0.357 0.4432 -0.5657 1.8240 +29595TIP3 OH243407 10.016 4.845 19.198 -0.8714 0.0990 0.8016 +29595TIP3 H143408 9.998 4.771 19.255 -1.3794 0.0303 0.5600 +29595TIP3 H243409 10.111 4.847 19.191 -0.8357 -0.2847 1.1336 +29596TIP3 OH243410 10.022 8.456 0.374 0.2075 0.0350 -0.0334 +29596TIP3 H143411 9.999 8.515 0.446 2.4355 1.5901 -0.4938 +29596TIP3 H243412 9.958 8.476 0.305 0.0370 0.8589 0.3510 +29597TIP3 OH243413 7.479 10.002 2.836 -0.4408 0.0404 0.2249 +29597TIP3 H143414 7.442 10.066 2.897 0.5862 0.7225 0.1434 +29597TIP3 H243415 7.450 10.032 2.749 1.4863 1.4708 0.0044 +29598TIP3 OH243416 4.485 5.020 2.173 0.0695 0.1419 -0.5480 +29598TIP3 H143417 4.394 5.003 2.149 0.5717 -1.7690 -1.2439 +29598TIP3 H243418 4.514 5.085 2.110 -0.8014 0.7945 -0.3027 +29599TIP3 OH243419 6.044 6.269 0.581 0.0859 -0.2243 0.7033 +29599TIP3 H143420 6.071 6.334 0.646 -0.4515 -1.3123 2.0802 +29599TIP3 H243421 5.965 6.230 0.618 -0.5907 -0.4594 -0.9235 +29600TIP3 OH243422 6.715 7.427 19.580 0.1415 -0.4374 -0.2103 +29600TIP3 H143423 6.634 7.394 19.543 0.0414 -0.7457 0.2775 +29600TIP3 H243424 6.691 7.458 19.667 0.4543 -0.1006 -0.2413 +29601TIP3 OH243425 3.964 9.419 22.416 0.0533 0.4195 -0.8494 +29601TIP3 H143426 3.900 9.377 22.359 -1.5440 2.2666 -0.5221 +29601TIP3 H243427 3.962 9.366 22.497 -3.3384 2.0084 0.2990 +29602TIP3 OH243428 5.627 9.898 1.732 -0.1467 -0.1400 -0.2973 +29602TIP3 H143429 5.583 9.965 1.784 -0.8274 0.0410 -1.0788 +29602TIP3 H243430 5.557 9.860 1.678 0.3178 -1.1412 -0.2191 +29603TIP3 OH243431 9.446 6.313 21.860 0.3912 0.1756 -0.0400 +29603TIP3 H143432 9.437 6.400 21.900 0.9783 -0.7330 2.2270 +29603TIP3 H243433 9.539 6.306 21.840 0.3375 0.0739 -0.2536 +29604TIP3 OH243434 4.322 3.198 2.776 -0.4578 -0.0063 0.1442 +29604TIP3 H143435 4.341 3.149 2.856 1.9119 1.4591 0.6130 +29604TIP3 H243436 4.359 3.145 2.706 -0.5132 -0.2361 0.2860 +29605TIP3 OH243437 5.790 5.303 1.776 0.0070 0.0357 0.0571 +29605TIP3 H143438 5.749 5.331 1.694 -0.3153 0.9352 0.5188 +29605TIP3 H243439 5.869 5.256 1.748 -0.5003 -0.3320 -0.7863 +29606TIP3 OH243440 6.053 3.423 20.860 -0.8960 0.1118 0.0377 +29606TIP3 H143441 5.989 3.469 20.806 0.7212 0.3847 -1.7751 +29606TIP3 H243442 6.132 3.477 20.854 0.1478 -1.3341 0.3566 +29607TIP3 OH243443 4.916 8.442 2.469 0.1184 0.7461 0.4777 +29607TIP3 H143444 4.927 8.507 2.539 1.4000 1.6444 -0.5060 +29607TIP3 H243445 4.880 8.492 2.396 1.2916 0.4170 -0.3573 +29608TIP3 OH243446 5.678 1.159 3.156 -0.0046 0.1426 -0.0003 +29608TIP3 H143447 5.759 1.110 3.139 -1.4628 -1.8234 -1.7030 +29608TIP3 H243448 5.649 1.127 3.242 1.1249 1.0916 0.7691 +29609TIP3 OH243449 1.010 7.853 0.866 0.0205 -0.3208 -0.3020 +29609TIP3 H143450 1.028 7.858 0.960 0.0133 -1.1245 -0.2540 +29609TIP3 H243451 1.016 7.944 0.836 -0.2368 -0.0250 0.5189 +29610TIP3 OH243452 8.234 8.017 3.166 -0.5593 0.1483 0.0469 +29610TIP3 H143453 8.195 7.931 3.184 0.8825 -1.4911 -3.5441 +29610TIP3 H243454 8.173 8.060 3.106 -0.1854 0.5914 -0.0245 +29611TIP3 OH243455 0.372 4.911 19.772 0.7303 -0.0324 -0.3087 +29611TIP3 H143456 0.418 4.949 19.848 -0.5710 2.2864 -0.5860 +29611TIP3 H243457 0.406 4.822 19.766 0.1421 -0.7053 3.6370 +29612TIP3 OH243458 9.304 0.766 1.172 0.1042 0.0186 -0.2509 +29612TIP3 H143459 9.337 0.741 1.258 -2.1587 -0.9356 0.4172 +29612TIP3 H243460 9.335 0.856 1.159 -0.2270 0.4941 1.9534 +29613TIP3 OH243461 3.426 8.468 2.817 -0.2890 -0.6331 0.6395 +29613TIP3 H143462 3.516 8.439 2.827 0.6858 2.1152 0.8408 +29613TIP3 H243463 3.398 8.492 2.906 -0.3861 0.5927 0.3066 +29614TIP3 OH243464 3.277 10.106 1.161 0.0096 0.4481 -0.5204 +29614TIP3 H143465 3.200 10.064 1.122 1.0988 -1.0066 -1.2489 +29614TIP3 H243466 3.254 10.198 1.168 -1.8821 0.0079 -0.4648 +29615TIP3 OH243467 3.847 3.833 21.514 0.3536 0.3178 -0.4321 +29615TIP3 H143468 3.798 3.765 21.468 -0.0394 0.0283 0.3805 +29615TIP3 H243469 3.784 3.869 21.577 1.5543 -1.1252 1.7399 +29616TIP3 OH243470 8.504 3.913 20.974 0.1222 0.3836 -0.5189 +29616TIP3 H143471 8.528 4.005 20.983 1.8319 -0.1045 0.4266 +29616TIP3 H243472 8.499 3.898 20.880 1.3145 1.1102 -0.7182 +29617TIP3 OH243473 8.283 9.374 22.353 -0.0479 0.0158 0.4673 +29617TIP3 H143474 8.317 9.380 22.443 -0.4010 -0.5553 0.6432 +29617TIP3 H243475 8.189 9.357 22.364 -0.1915 0.4827 -0.0136 +29618TIP3 OH243476 6.984 9.948 0.956 0.2233 1.1943 -0.3083 +29618TIP3 H143477 6.925 9.979 0.888 0.1956 0.2902 -0.7087 +29618TIP3 H243478 7.015 9.863 0.924 -0.7068 0.1804 1.3225 +29619TIP3 OH243479 5.707 0.314 0.628 0.3280 -0.5887 -0.2489 +29619TIP3 H143480 5.698 0.240 0.568 -1.9071 -0.7533 0.2003 +29619TIP3 H243481 5.665 0.284 0.709 -2.8234 1.8739 -0.7840 +29620TIP3 OH243482 6.424 8.801 19.432 0.4121 0.2368 0.3012 +29620TIP3 H143483 6.473 8.719 19.422 0.7632 0.4645 0.1323 +29620TIP3 H243484 6.487 8.869 19.410 0.2120 0.5707 0.7456 +29621TIP3 OH243485 5.604 5.394 19.913 -0.5627 -0.3321 0.1726 +29621TIP3 H143486 5.594 5.299 19.913 0.9096 -0.5309 -1.0308 +29621TIP3 H243487 5.695 5.409 19.938 -0.6470 0.7455 -0.1027 +29622TIP3 OH243488 8.312 9.410 4.048 0.7719 0.8201 -0.1622 +29622TIP3 H143489 8.299 9.477 3.981 -1.0935 -0.1112 -0.7773 +29622TIP3 H243490 8.244 9.426 4.112 1.2312 0.4033 0.4444 +29623TIP3 OH243491 4.480 3.984 1.127 -0.0233 -0.0590 -0.1197 +29623TIP3 H143492 4.447 3.919 1.189 0.9068 0.1792 0.6492 +29623TIP3 H243493 4.534 4.043 1.180 -0.5982 1.1629 -0.8585 +29624TIP3 OH243494 9.387 7.026 1.472 -0.5651 0.0432 -0.5638 +29624TIP3 H143495 9.449 6.975 1.420 -1.3554 -0.2147 -1.2720 +29624TIP3 H243496 9.430 7.111 1.484 -0.7710 0.4639 -2.4980 +29625TIP3 OH243497 3.527 0.118 20.858 -0.0909 -0.1694 0.2328 +29625TIP3 H143498 3.458 0.071 20.810 0.1010 -1.6371 1.3048 +29625TIP3 H243499 3.489 0.204 20.877 -1.8878 -1.1331 1.2802 +29626TIP3 OH243500 5.885 6.098 20.746 -0.1425 0.9395 0.0526 +29626TIP3 H143501 5.875 6.009 20.712 0.6941 -0.0002 2.0813 +29626TIP3 H243502 5.815 6.147 20.705 0.4514 -0.1806 -2.5277 +29627TIP3 OH243503 3.519 6.995 3.277 0.0287 0.6239 0.2832 +29627TIP3 H143504 3.547 6.904 3.272 -1.7340 -0.1694 2.8952 +29627TIP3 H243505 3.526 7.027 3.187 2.3663 -1.5069 -0.4269 +29628TIP3 OH243506 3.127 8.787 0.079 0.0946 -0.3280 -0.2964 +29628TIP3 H143507 3.046 8.755 0.119 -0.1565 -0.1775 -0.6680 +29628TIP3 H243508 3.098 8.861 0.025 0.3319 -0.8669 -1.1882 +29629TIP3 OH243509 3.582 6.492 21.091 -0.3139 -0.1494 -0.3423 +29629TIP3 H143510 3.631 6.539 21.023 -0.1841 0.3816 0.1107 +29629TIP3 H243511 3.496 6.478 21.052 -1.0485 2.2514 0.2010 +29630TIP3 OH243512 0.067 8.554 3.196 0.2502 -0.2797 0.0910 +29630TIP3 H143513 0.095 8.593 3.278 -0.7419 -1.6239 1.1095 +29630TIP3 H243514 -0.001 8.492 3.220 -0.8652 0.0874 -1.8819 +29631TIP3 OH243515 0.158 11.118 20.288 0.4339 -0.3194 0.2647 +29631TIP3 H143516 0.240 11.076 20.262 0.6499 0.0593 0.3279 +29631TIP3 H243517 0.182 11.210 20.304 -0.1617 -0.0000 -0.5598 +29632TIP3 OH243518 10.562 0.719 3.425 0.0239 -0.7516 0.7125 +29632TIP3 H143519 10.532 0.783 3.361 0.9878 0.7501 1.6871 +29632TIP3 H243520 10.500 0.726 3.498 0.9181 0.1235 1.4147 +29633TIP3 OH243521 9.026 7.022 21.252 -0.6044 0.0055 -0.9986 +29633TIP3 H143522 9.081 7.046 21.177 0.2695 0.5645 -0.1960 +29633TIP3 H243523 9.024 6.926 21.249 1.1719 -0.0865 -0.5551 +29634TIP3 OH243524 8.402 3.124 1.296 0.0201 -0.3127 0.0359 +29634TIP3 H143525 8.428 3.190 1.232 0.9546 0.5106 1.2155 +29634TIP3 H243526 8.362 3.055 1.244 -1.4686 1.3953 -1.2001 +29635TIP3 OH243527 3.748 7.400 19.603 0.2790 -0.0905 0.1304 +29635TIP3 H143528 3.653 7.400 19.608 0.2938 -0.2840 0.4594 +29635TIP3 H243529 3.773 7.310 19.623 0.5933 0.2574 1.3726 +29636TIP3 OH243530 7.349 0.103 1.730 0.3390 -0.5930 -0.3421 +29636TIP3 H143531 7.254 0.111 1.737 0.3250 -1.7026 1.2405 +29636TIP3 H243532 7.371 0.146 1.647 -1.3112 1.3236 0.1592 +29637TIP3 OH243533 7.997 2.898 1.741 0.0484 -0.6012 0.3745 +29637TIP3 H143534 8.016 2.919 1.833 -0.8278 -0.1762 0.4717 +29637TIP3 H243535 8.033 2.810 1.728 -1.7651 -1.6346 1.7868 +29638TIP3 OH243536 0.629 1.156 2.685 -0.1328 0.3181 -0.0282 +29638TIP3 H143537 0.674 1.096 2.744 -0.8438 0.4621 0.6849 +29638TIP3 H243538 0.550 1.109 2.658 -1.4311 1.4124 1.6600 +29639TIP3 OH243539 2.604 7.924 19.862 -0.0865 0.1688 0.0621 +29639TIP3 H143540 2.546 7.873 19.919 0.8859 0.8582 1.7411 +29639TIP3 H243541 2.564 7.918 19.775 -1.5984 -0.9620 0.7934 +29640TIP3 OH243542 7.991 6.967 2.298 0.0421 -0.1600 -0.2070 +29640TIP3 H143543 8.059 6.927 2.351 0.4534 0.5670 -0.1740 +29640TIP3 H243544 7.924 6.994 2.361 0.2562 0.1667 -0.1184 +29641TIP3 OH243545 8.201 4.647 1.180 0.3876 0.0121 0.3957 +29641TIP3 H143546 8.267 4.700 1.225 2.1308 0.7141 -2.6879 +29641TIP3 H243547 8.233 4.557 1.189 0.0687 -0.0014 1.5031 +29642TIP3 OH243548 10.332 8.423 3.502 -0.1968 0.8587 0.0674 +29642TIP3 H143549 10.321 8.452 3.592 1.3778 1.0515 0.2274 +29642TIP3 H243550 10.338 8.328 3.508 -1.2578 0.7771 0.0144 +29643TIP3 OH243551 8.163 5.789 20.005 -0.1247 0.0270 -0.1971 +29643TIP3 H143552 8.161 5.857 19.938 -1.8756 0.2891 0.0674 +29643TIP3 H243553 8.109 5.825 20.076 3.0151 0.5351 2.1712 +29644TIP3 OH243554 7.952 11.050 0.889 -0.3937 0.1174 -0.0171 +29644TIP3 H143555 7.926 11.006 0.969 -1.7734 -0.7668 -0.9271 +29644TIP3 H243556 8.034 11.008 0.863 -1.4643 -1.6889 -0.6375 +29645TIP3 OH243557 7.679 10.029 0.817 0.1057 0.1950 -0.0692 +29645TIP3 H143558 7.666 10.113 0.773 -1.3108 1.0024 1.7455 +29645TIP3 H243559 7.600 10.017 0.871 1.3615 -1.0840 1.6326 +29646TIP3 OH243560 6.829 7.606 21.347 0.6048 0.2726 0.3216 +29646TIP3 H143561 6.835 7.656 21.428 0.4172 0.3682 0.2794 +29646TIP3 H243562 6.734 7.600 21.330 0.6552 0.8222 -0.2280 +29647TIP3 OH243563 4.661 1.167 1.070 0.1851 0.5006 0.5845 +29647TIP3 H143564 4.597 1.143 1.004 0.0530 -1.5031 1.3735 +29647TIP3 H243565 4.725 1.220 1.023 -1.5878 1.9138 -0.3909 +29648TIP3 OH243566 9.684 3.701 21.834 -0.7268 0.4662 0.1242 +29648TIP3 H143567 9.713 3.686 21.924 1.5144 -0.1822 -0.6253 +29648TIP3 H243568 9.671 3.796 21.828 -0.1855 0.6033 0.9498 +29649TIP3 OH243569 10.899 4.611 2.923 0.4791 0.5367 0.2660 +29649TIP3 H143570 10.921 4.659 2.843 0.5479 1.3771 0.7766 +29649TIP3 H243571 10.924 4.521 2.904 -1.2367 0.3449 -1.3324 +29650TIP3 OH243572 10.041 7.087 1.321 -0.1880 -0.4086 -0.6878 +29650TIP3 H143573 10.016 7.034 1.245 -1.7253 -0.7200 0.0171 +29650TIP3 H243574 10.046 7.177 1.286 -1.6953 -0.4272 -1.0047 +29651TIP3 OH243575 0.986 0.900 1.751 -0.1807 0.2825 0.2204 +29651TIP3 H143576 0.914 0.879 1.691 -0.7931 -1.9303 1.6213 +29651TIP3 H243577 1.051 0.945 1.696 -0.7870 -1.4493 -2.0426 +29652TIP3 OH243578 0.194 7.456 19.210 -0.3688 -0.1827 -0.5196 +29652TIP3 H143579 0.129 7.526 19.211 -0.6839 -0.4746 0.3086 +29652TIP3 H243580 0.143 7.377 19.191 -0.4618 -0.5788 1.1937 +29653TIP3 OH243581 8.511 3.231 0.347 -0.4023 -0.5867 -0.1028 +29653TIP3 H143582 8.556 3.180 0.281 0.1737 -0.2198 -0.0021 +29653TIP3 H243583 8.574 3.299 0.372 -1.0114 -0.0577 0.0323 +29654TIP3 OH243584 8.334 3.118 2.474 -0.2040 -0.7848 -0.3939 +29654TIP3 H143585 8.339 3.040 2.419 -0.6197 -0.4093 -0.9793 +29654TIP3 H243586 8.341 3.191 2.413 -2.0111 -0.3345 -0.1353 +29655TIP3 OH243587 7.036 9.940 19.570 0.0149 -0.3655 0.6938 +29655TIP3 H143588 6.972 9.984 19.514 1.7742 0.6418 -0.6261 +29655TIP3 H243589 7.120 9.956 19.527 1.1994 -1.3742 2.5237 +29656TIP3 OH243590 10.553 3.340 3.834 -0.1263 -0.1442 0.3604 +29656TIP3 H143591 10.546 3.400 3.761 -0.4762 -0.5739 0.0359 +29656TIP3 H243592 10.646 3.317 3.837 -0.1132 -0.1349 0.0403 +29657TIP3 OH243593 7.158 9.749 21.217 0.4785 -0.5803 0.1854 +29657TIP3 H143594 7.156 9.655 21.233 0.1638 -0.5622 0.2690 +29657TIP3 H243595 7.121 9.788 21.297 1.5058 -0.3320 0.5484 +29658TIP3 OH243596 4.243 7.892 22.330 0.3330 -0.0893 -0.1388 +29658TIP3 H143597 4.243 7.824 22.263 1.4423 -0.7911 0.5409 +29658TIP3 H243598 4.249 7.844 22.413 1.0584 0.8335 0.3574 +29659TIP3 OH243599 5.622 4.539 20.487 0.2355 -0.4172 -0.0830 +29659TIP3 H143600 5.710 4.526 20.450 1.0255 1.4652 0.9762 +29659TIP3 H243601 5.638 4.584 20.570 -1.7760 0.6291 -0.2084 +29660TIP3 OH243602 8.445 8.839 3.347 0.1074 0.1269 -0.1590 +29660TIP3 H143603 8.448 8.759 3.399 -1.2254 0.2426 0.1280 +29660TIP3 H243604 8.354 8.867 3.350 0.5687 1.7770 -0.0834 +29661TIP3 OH243605 7.669 10.530 3.009 -0.2869 0.1621 0.1754 +29661TIP3 H143606 7.635 10.610 3.050 0.7049 0.1433 1.0833 +29661TIP3 H243607 7.605 10.509 2.940 -1.2123 1.0416 0.7347 +29662TIP3 OH243608 9.846 9.006 0.279 0.1907 0.3292 -0.5401 +29662TIP3 H143609 9.845 9.046 0.365 2.1339 0.4108 -0.5059 +29662TIP3 H243610 9.884 8.919 0.294 -0.1561 0.0570 -1.2053 +29663TIP3 OH243611 10.614 8.307 22.316 0.0600 -0.0958 0.1210 +29663TIP3 H143612 10.545 8.264 22.367 0.4310 -2.2254 -1.0697 +29663TIP3 H243613 10.590 8.289 22.225 2.1810 -0.9398 -0.3216 +29664TIP3 OH243614 2.595 7.696 2.598 0.7628 -0.2222 -0.2706 +29664TIP3 H143615 2.633 7.615 2.632 0.4938 -0.0935 0.3318 +29664TIP3 H243616 2.614 7.762 2.665 -0.4369 -0.1337 0.0002 +29665TIP3 OH243617 3.806 1.566 20.846 -0.2240 -0.0720 0.1610 +29665TIP3 H143618 3.748 1.624 20.797 -0.0339 -0.1181 -0.1174 +29665TIP3 H243619 3.783 1.478 20.816 2.6786 0.0512 -2.9729 +29666TIP3 OH243620 7.427 9.923 1.621 0.4751 0.1762 -0.4222 +29666TIP3 H143621 7.359 9.950 1.560 0.1073 1.6126 0.5875 +29666TIP3 H243622 7.380 9.899 1.701 1.1723 2.4734 0.7514 +29667TIP3 OH243623 4.398 6.910 1.415 0.3705 0.1792 0.0953 +29667TIP3 H143624 4.481 6.878 1.381 0.4035 1.1373 -0.7945 +29667TIP3 H243625 4.333 6.880 1.352 0.1760 0.3296 0.2216 +29668TIP3 OH243626 3.095 7.822 2.190 -0.0270 -0.1164 -0.4320 +29668TIP3 H143627 3.067 7.823 2.281 0.3124 -2.8986 -0.2086 +29668TIP3 H243628 3.188 7.798 2.194 0.6448 2.0040 -1.4695 +29669TIP3 OH243629 7.288 5.304 1.610 -0.2148 -0.8258 0.1769 +29669TIP3 H143630 7.226 5.252 1.558 -1.0014 0.9150 -0.7095 +29669TIP3 H243631 7.235 5.375 1.646 1.4854 1.7624 -2.0445 +29670TIP3 OH243632 5.802 2.218 21.336 0.3975 0.3182 -0.0919 +29670TIP3 H143633 5.854 2.158 21.389 -0.4634 -0.9905 -0.6893 +29670TIP3 H243634 5.822 2.305 21.372 -1.1024 -0.5424 3.3106 +29671TIP3 OH243635 6.219 3.598 21.787 -0.0225 0.1160 0.0022 +29671TIP3 H143636 6.148 3.653 21.754 -0.6643 -0.1655 0.8650 +29671TIP3 H243637 6.264 3.567 21.709 -1.2832 -0.2634 -0.6048 +29672TIP3 OH243638 9.625 7.299 1.295 0.4267 -0.6169 0.3518 +29672TIP3 H143639 9.644 7.347 1.376 0.5890 -0.3952 0.1849 +29672TIP3 H243640 9.638 7.207 1.318 0.9120 -0.5260 0.4635 +29673TIP3 OH243641 7.436 0.862 1.490 -0.5437 -0.1449 -0.4688 +29673TIP3 H143642 7.474 0.776 1.507 0.3955 0.4355 0.5113 +29673TIP3 H243643 7.348 0.858 1.527 -0.3728 -0.5657 -0.1101 +29674TIP3 OH243644 5.994 6.095 18.786 -0.5241 0.1880 0.1482 +29674TIP3 H143645 5.989 6.148 18.865 0.8730 1.0394 -0.2915 +29674TIP3 H243646 6.065 6.134 18.736 -1.1076 -0.5857 -1.3478 +29675TIP3 OH243647 9.489 3.797 2.042 0.3936 -0.0941 0.7402 +29675TIP3 H143648 9.491 3.714 2.089 -0.6065 -0.8223 -0.4527 +29675TIP3 H243649 9.401 3.831 2.056 0.5124 0.3361 0.4757 +29676TIP3 OH243650 7.022 7.823 3.284 -0.0162 -0.3070 0.0769 +29676TIP3 H143651 7.103 7.841 3.332 0.2183 -0.7278 -0.1614 +29676TIP3 H243652 6.989 7.742 3.322 1.3433 -1.9136 -1.9561 +29677TIP3 OH243653 2.341 7.986 21.055 -0.0390 0.4095 0.3639 +29677TIP3 H143654 2.387 8.058 21.098 3.0836 -0.4753 -1.2214 +29677TIP3 H243655 2.410 7.928 21.025 -2.1849 -0.7064 -2.9146 +29678TIP3 OH243656 1.784 0.788 21.020 -0.0934 0.3040 -0.2501 +29678TIP3 H143657 1.745 0.704 20.997 0.2539 0.6304 -2.1780 +29678TIP3 H243658 1.762 0.800 21.112 -1.2099 -1.3102 -0.2652 +29679TIP3 OH243659 2.837 10.567 21.723 0.2044 -0.3695 -0.4036 +29679TIP3 H143660 2.915 10.559 21.777 0.1491 -0.8496 -0.3927 +29679TIP3 H243661 2.784 10.632 21.768 0.5963 -0.0393 -0.4135 +29680TIP3 OH243662 4.079 1.175 0.844 0.3263 -0.6813 0.1592 +29680TIP3 H143663 4.154 1.177 0.903 0.7715 2.2705 -0.3583 +29680TIP3 H243664 4.008 1.214 0.895 0.8859 2.5573 -1.2821 +29681TIP3 OH243665 4.073 8.424 21.300 -0.1296 0.1974 0.5702 +29681TIP3 H143666 4.047 8.436 21.392 -1.0151 0.4505 0.2988 +29681TIP3 H243667 4.168 8.425 21.302 -0.1383 0.5036 1.4532 +29682TIP3 OH243668 4.848 9.829 1.650 -0.1635 -0.1692 -0.2383 +29682TIP3 H143669 4.856 9.800 1.559 -1.4691 0.9903 -0.7540 +29682TIP3 H243670 4.786 9.767 1.689 1.9872 -1.9914 0.5260 +29683TIP3 OH243671 5.927 6.251 2.648 0.0314 -0.1985 -0.0809 +29683TIP3 H143672 5.962 6.328 2.692 -0.0256 -0.8604 1.1573 +29683TIP3 H243673 5.844 6.280 2.610 1.5184 1.2331 -2.5358 +29684TIP3 OH243674 9.142 8.787 19.575 -0.3220 0.0338 -0.0099 +29684TIP3 H143675 9.069 8.843 19.549 -1.1265 -0.1179 1.8040 +29684TIP3 H243676 9.136 8.781 19.670 0.9758 -1.4717 0.0244 +29685TIP3 OH243677 11.056 8.038 20.630 -0.1911 -0.0877 -0.0348 +29685TIP3 H143678 11.129 8.023 20.690 0.5022 1.0310 -0.5680 +29685TIP3 H243679 11.037 8.132 20.638 -1.1569 -0.2397 -0.3773 +29686TIP3 OH243680 1.496 4.544 20.390 0.0151 0.0090 -0.1768 +29686TIP3 H143681 1.413 4.591 20.388 -0.5808 -0.9289 1.1867 +29686TIP3 H243682 1.484 4.476 20.456 1.5090 -0.8342 -0.7171 +29687TIP3 OH243683 6.974 4.364 20.047 0.0095 0.0218 -0.3844 +29687TIP3 H143684 6.935 4.388 20.131 -0.0177 -2.2541 0.2971 +29687TIP3 H243685 6.903 4.372 19.983 -0.8025 -1.2231 0.3431 +29688TIP3 OH243686 2.065 4.449 2.718 0.3776 0.1523 0.4513 +29688TIP3 H143687 2.035 4.358 2.714 0.7342 -0.0138 1.3162 +29688TIP3 H243688 2.160 4.442 2.716 0.4312 0.4359 1.4739 +29689TIP3 OH243689 10.838 3.569 3.087 0.8701 -0.0945 0.3150 +29689TIP3 H143690 10.752 3.573 3.130 0.6731 -1.3688 0.1005 +29689TIP3 H243691 10.857 3.659 3.063 -0.2882 0.2564 0.6252 +29690TIP3 OH243692 6.409 10.781 21.162 -0.0615 -0.0970 -0.3923 +29690TIP3 H143693 6.392 10.737 21.079 2.4804 1.0171 -1.5964 +29690TIP3 H243694 6.497 10.753 21.186 -0.2818 0.5782 1.3208 +29691TIP3 OH243695 5.573 3.528 3.029 0.0528 -0.2070 -0.5800 +29691TIP3 H143696 5.549 3.452 2.976 0.5902 -0.9020 0.1375 +29691TIP3 H243697 5.494 3.581 3.033 -0.4615 -0.9451 -0.7525 +29692TIP3 OH243698 9.364 9.629 18.394 0.7513 -0.3698 0.1952 +29692TIP3 H143699 9.316 9.628 18.477 -1.3383 0.8312 -0.9083 +29692TIP3 H243700 9.443 9.680 18.412 -0.6382 1.6469 1.0512 +29693TIP3 OH243701 6.159 4.422 0.058 0.1787 -0.2229 -0.1181 +29693TIP3 H143702 6.210 4.503 0.046 -0.5778 0.0957 -1.3765 +29693TIP3 H243703 6.223 4.359 0.090 1.7334 -0.1773 -2.7837 +29694TIP3 OH243704 5.338 0.363 21.549 0.1147 0.0783 0.5508 +29694TIP3 H143705 5.422 0.404 21.571 0.0649 2.4766 -2.9385 +29694TIP3 H243706 5.273 0.430 21.569 -0.7028 -0.7211 0.6160 +29695TIP3 OH243707 1.495 0.854 20.085 0.5215 0.5226 0.1871 +29695TIP3 H143708 1.426 0.887 20.027 0.3667 -0.0871 0.0247 +29695TIP3 H243709 1.570 0.911 20.066 0.0006 1.3537 0.5444 +29696TIP3 OH243710 3.145 1.650 3.487 -0.1359 -0.0774 0.7232 +29696TIP3 H143711 3.073 1.664 3.425 1.2043 -0.1011 -0.9254 +29696TIP3 H243712 3.127 1.565 3.527 -0.4406 -0.6359 -0.5468 +29697TIP3 OH243713 4.973 2.426 18.698 0.3958 -0.3486 -0.5664 +29697TIP3 H143714 4.902 2.398 18.756 0.1775 -1.1513 -1.2076 +29697TIP3 H243715 5.053 2.404 18.745 0.2418 0.5022 0.1356 +29698TIP3 OH243716 0.057 0.817 19.637 -0.1840 -0.2405 0.3253 +29698TIP3 H143717 0.126 0.884 19.634 -0.1232 -0.3215 -0.3882 +29698TIP3 H243718 0.030 0.807 19.546 -0.3756 -1.0023 0.4580 +29699TIP3 OH243719 11.140 1.180 1.311 0.0316 0.1104 0.3220 +29699TIP3 H143720 11.151 1.102 1.365 -0.9996 1.2765 2.3659 +29699TIP3 H243721 11.146 1.253 1.373 -1.2150 1.5465 -1.1312 +29700TIP3 OH243722 10.874 1.023 1.625 0.4959 -0.0474 -0.7714 +29700TIP3 H143723 10.941 1.008 1.692 1.1962 1.0178 -1.2030 +29700TIP3 H243724 10.920 1.005 1.542 0.2925 0.8100 -1.0767 +29701TIP3 OH243725 10.312 10.328 18.946 -0.2508 0.4654 0.1865 +29701TIP3 H143726 10.297 10.261 18.880 1.3617 -0.3410 0.5917 +29701TIP3 H243727 10.321 10.409 18.897 1.3359 -0.1896 -0.6482 +29702TIP3 OH243728 9.884 8.232 3.042 -0.2484 0.1383 -0.2507 +29702TIP3 H143729 9.924 8.193 3.120 -1.0574 -0.0469 0.0768 +29702TIP3 H243730 9.934 8.313 3.028 0.2554 -0.0973 0.1379 +29703TIP3 OH243731 2.124 7.278 3.038 -0.0573 -0.6055 -0.5261 +29703TIP3 H143732 2.180 7.296 3.114 -1.4965 -1.7159 0.8918 +29703TIP3 H243733 2.073 7.358 3.026 -1.9189 -1.3440 1.6609 +29704TIP3 OH243734 6.592 9.147 1.356 -0.4088 0.2168 -0.1761 +29704TIP3 H143735 6.572 9.232 1.394 0.5502 -0.1918 1.3078 +29704TIP3 H243736 6.526 9.088 1.392 2.1348 -0.7938 3.4423 +29705TIP3 OH243737 6.385 9.198 21.168 -0.1932 -0.0197 -0.6653 +29705TIP3 H143738 6.296 9.166 21.182 -0.1380 -0.0823 -0.4580 +29705TIP3 H243739 6.381 9.291 21.190 0.0606 -0.2764 0.4834 +29706TIP3 OH243740 3.993 4.298 0.877 -0.4816 0.8942 -0.6638 +29706TIP3 H143741 3.964 4.385 0.904 -1.7224 0.2138 0.3213 +29706TIP3 H243742 4.005 4.305 0.782 -2.7259 1.5951 -0.9624 +29707TIP3 OH243743 9.350 7.985 22.390 0.1277 0.1398 0.4356 +29707TIP3 H143744 9.337 7.975 22.296 0.6468 2.6866 0.0419 +29707TIP3 H243745 9.314 7.904 22.427 -1.6705 -0.1972 -1.8067 +29708TIP3 OH243746 10.544 7.187 3.142 -0.0029 -0.1595 -0.4260 +29708TIP3 H143747 10.483 7.160 3.073 -0.7526 -0.6171 0.3953 +29708TIP3 H243748 10.559 7.280 3.126 -0.6187 -0.1336 -0.8754 +29709TIP3 OH243749 9.279 8.474 0.887 -0.2369 -0.2694 0.6085 +29709TIP3 H143750 9.329 8.437 0.960 0.7431 -1.5378 -0.6592 +29709TIP3 H243751 9.191 8.438 0.898 -0.1150 -0.3982 1.1984 +29710TIP3 OH243752 0.394 2.066 1.831 -0.2819 0.4654 -0.4532 +29710TIP3 H143753 0.412 2.112 1.913 0.4884 0.0533 -0.3806 +29710TIP3 H243754 0.298 2.064 1.825 -0.3703 -0.2251 0.8533 +29711TIP3 OH243755 9.407 1.570 0.173 -0.3687 -0.1444 0.1085 +29711TIP3 H143756 9.443 1.549 0.087 -0.7317 1.2401 -0.3967 +29711TIP3 H243757 9.478 1.618 0.217 -1.1272 1.5558 -0.4558 +29712TIP3 OH243758 10.682 0.768 3.683 0.1362 -0.5883 0.6014 +29712TIP3 H143759 10.587 0.779 3.688 -0.3168 -2.0365 -2.7048 +29712TIP3 H243760 10.694 0.676 3.659 2.1590 0.2583 -2.0030 +29713TIP3 OH243761 2.540 4.403 0.972 -0.0590 0.3687 -0.2716 +29713TIP3 H143762 2.629 4.436 0.983 -0.1113 1.0106 -1.5973 +29713TIP3 H243763 2.488 4.452 1.037 0.6192 -0.4262 0.9119 +29714TIP3 OH243764 0.127 6.894 1.770 -0.4227 0.1170 0.6690 +29714TIP3 H143765 0.098 6.932 1.687 -1.4095 1.7026 1.6968 +29714TIP3 H243766 0.140 6.801 1.750 -0.8566 0.4155 -1.1977 +29715TIP3 OH243767 10.026 10.888 21.547 0.8907 -0.2195 -0.7151 +29715TIP3 H143768 10.010 10.974 21.508 -0.0932 -0.9732 -2.0564 +29715TIP3 H243769 10.049 10.832 21.472 -0.8850 -1.6708 -0.2344 +29716TIP3 OH243770 0.315 9.090 2.315 0.1096 0.3753 -0.3781 +29716TIP3 H143771 0.346 9.019 2.259 -0.6211 -0.9658 0.8664 +29716TIP3 H243772 0.223 9.070 2.330 0.3460 0.5554 1.4912 +29717TIP3 OH243773 5.246 10.514 19.335 0.8676 -0.3938 0.1774 +29717TIP3 H143774 5.310 10.504 19.265 -1.3813 -1.4241 -1.8969 +29717TIP3 H243775 5.228 10.425 19.364 -1.1233 -0.4002 -0.8493 +29718TIP3 OH243776 8.151 0.087 2.706 -0.3280 -0.1996 -0.2488 +29718TIP3 H143777 8.240 0.122 2.709 0.5549 -2.2944 0.3328 +29718TIP3 H243778 8.116 0.100 2.794 -0.5553 0.4666 -0.4300 +29719TIP3 OH243779 5.750 0.511 19.631 0.2194 0.1207 -0.4051 +29719TIP3 H143780 5.762 0.472 19.717 -0.4786 -0.2446 -0.4638 +29719TIP3 H243781 5.655 0.515 19.620 0.2980 0.5252 -0.9971 +29720TIP3 OH243782 1.282 6.934 0.989 0.5517 0.1786 0.5271 +29720TIP3 H143783 1.336 6.963 0.915 0.5792 1.2701 0.9641 +29720TIP3 H243784 1.218 6.875 0.949 0.7230 0.5550 -0.3393 +29721TIP3 OH243785 10.356 3.357 1.552 0.3006 -0.1786 0.4068 +29721TIP3 H143786 10.361 3.396 1.640 -0.6015 1.4598 -0.2113 +29721TIP3 H243787 10.447 3.346 1.525 0.5990 0.9372 0.8898 +29722TIP3 OH243788 8.267 1.579 1.581 -0.4034 -0.0713 -0.4351 +29722TIP3 H143789 8.182 1.623 1.574 -0.4203 -0.1695 -0.9103 +29722TIP3 H243790 8.315 1.607 1.503 0.3538 0.7155 0.2933 +29723TIP3 OH243791 6.712 9.010 3.158 0.7088 -0.8255 -0.0120 +29723TIP3 H143792 6.804 8.985 3.158 0.8424 -0.4024 -1.2252 +29723TIP3 H243793 6.708 9.087 3.101 -0.7441 -2.2214 -1.9293 +29724TIP3 OH243794 9.320 3.149 4.400 0.0141 -0.2293 -0.4610 +29724TIP3 H143795 9.293 3.180 4.313 1.1668 0.4694 -0.5985 +29724TIP3 H243796 9.260 3.192 4.460 0.2926 0.6710 -0.8053 +29725TIP3 OH243797 9.409 11.059 2.956 -0.0976 0.1123 -0.2441 +29725TIP3 H143798 9.500 11.061 2.986 0.1785 -0.4129 -1.0178 +29725TIP3 H243799 9.414 11.085 2.864 -1.0404 2.7015 0.3468 +29726TIP3 OH243800 10.101 7.041 20.468 0.1960 -0.0970 -0.0273 +29726TIP3 H143801 10.177 7.091 20.499 -1.0926 1.1474 1.2680 +29726TIP3 H243802 10.103 6.960 20.519 1.4159 -0.7330 -1.0198 +29727TIP3 OH243803 7.572 0.379 2.594 0.1985 -0.0057 0.0116 +29727TIP3 H143804 7.488 0.334 2.593 0.0756 0.2163 -1.0156 +29727TIP3 H243805 7.606 0.368 2.505 0.8021 0.7453 0.1386 +29728TIP3 OH243806 0.923 2.607 0.234 -0.0219 0.5966 -0.2323 +29728TIP3 H143807 0.986 2.672 0.203 -1.2413 1.0078 -1.9669 +29728TIP3 H243808 0.977 2.538 0.272 1.4384 1.3086 -0.9248 +29729TIP3 OH243809 9.217 8.646 21.272 -1.2224 -0.2878 -0.3264 +29729TIP3 H143810 9.178 8.559 21.271 1.3007 -1.5180 0.2493 +29729TIP3 H243811 9.197 8.681 21.358 0.0820 -1.5062 0.5174 +29730TIP3 OH243812 0.276 6.650 1.736 1.2802 0.1802 -0.0759 +29730TIP3 H143813 0.300 6.570 1.782 1.0047 -0.3112 -0.7730 +29730TIP3 H243814 0.274 6.626 1.644 -0.1161 0.6348 -0.1989 +29731TIP3 OH243815 8.154 0.524 2.526 -0.1348 0.3191 -0.6533 +29731TIP3 H143816 8.092 0.459 2.492 0.5771 -0.7570 0.0110 +29731TIP3 H243817 8.237 0.504 2.482 0.4889 -0.2921 0.7169 +29732TIP3 OH243818 9.367 8.627 21.862 -0.2816 0.0712 -0.6399 +29732TIP3 H143819 9.290 8.643 21.916 -1.0365 -2.7653 -0.7315 +29732TIP3 H243820 9.438 8.673 21.907 -1.7403 1.6254 0.1793 +29733TIP3 OH243821 7.728 3.654 1.298 -0.1393 0.2266 -0.3661 +29733TIP3 H143822 7.778 3.583 1.258 -1.0293 0.2924 -1.6645 +29733TIP3 H243823 7.747 3.730 1.243 1.9765 1.4374 1.8497 +29734TIP3 OH243824 8.366 1.689 3.802 0.2123 0.4965 0.0678 +29734TIP3 H143825 8.435 1.753 3.780 -0.0347 1.7639 2.6301 +29734TIP3 H243826 8.292 1.743 3.831 -1.6595 -0.8733 -1.8663 +29735TIP3 OH243827 5.120 8.219 1.614 0.1443 0.1782 -0.3105 +29735TIP3 H143828 5.148 8.138 1.571 -1.8899 -0.5235 -0.4396 +29735TIP3 H243829 5.197 8.248 1.663 1.3430 -1.0805 -1.3552 +29736TIP3 OH243830 8.333 5.308 1.613 -0.2861 0.6384 0.3918 +29736TIP3 H143831 8.254 5.341 1.571 0.5924 1.7675 -0.4310 +29736TIP3 H243832 8.400 5.311 1.544 0.9531 1.6271 1.5846 +29737TIP3 OH243833 3.576 10.582 22.457 -0.6625 -0.1061 0.4121 +29737TIP3 H143834 3.540 10.519 22.395 -1.2002 1.6559 -1.1861 +29737TIP3 H243835 3.664 10.550 22.476 -1.3893 -2.0184 0.7281 +29738TIP3 OH243836 6.665 11.198 0.623 0.2357 -0.6135 0.2412 +29738TIP3 H143837 6.758 11.220 0.612 0.2341 -0.4799 0.4836 +29738TIP3 H243838 6.665 11.114 0.669 0.2373 -0.8326 -0.1510 +29739TIP3 OH243839 6.643 9.808 22.171 0.3517 -0.1911 -1.1819 +29739TIP3 H143840 6.685 9.859 22.240 1.0925 -2.0594 -0.1912 +29739TIP3 H243841 6.579 9.868 22.132 1.6790 1.7031 -0.5766 +29740TIP3 OH243842 3.848 6.505 4.474 0.2381 -0.1540 0.2111 +29740TIP3 H143843 3.820 6.596 4.482 1.0904 0.2158 -0.7839 +29740TIP3 H243844 3.943 6.508 4.487 0.9685 -0.2362 -3.6930 +29741TIP3 OH243845 3.254 7.081 0.930 0.1334 0.6424 -0.3806 +29741TIP3 H143846 3.272 7.002 0.981 0.3607 0.7172 -0.3407 +29741TIP3 H243847 3.229 7.048 0.844 0.0307 0.5211 -0.3045 +29742TIP3 OH243848 8.504 7.848 1.691 -0.3962 -0.1704 0.5199 +29742TIP3 H143849 8.493 7.760 1.655 -0.3180 0.0171 0.0313 +29742TIP3 H243850 8.462 7.906 1.627 0.1127 0.2031 0.5159 +29743TIP3 OH243851 11.377 4.165 1.772 0.1610 -0.1924 -0.0165 +29743TIP3 H143852 11.404 4.212 1.693 0.6134 2.7234 1.7206 +29743TIP3 H243853 11.296 4.207 1.799 1.2399 0.5898 2.3100 +29744TIP3 OH243854 0.301 0.595 2.299 -0.3640 0.3103 -0.0453 +29744TIP3 H143855 0.343 0.651 2.364 -0.0247 -1.0169 0.9313 +29744TIP3 H243856 0.236 0.545 2.349 -1.0272 0.2054 -0.9888 +29745TIP3 OH243857 2.625 7.599 22.303 0.1908 -0.2309 -0.7007 +29745TIP3 H143858 2.692 7.555 22.251 -0.2893 -1.0595 -0.6439 +29745TIP3 H243859 2.661 7.602 22.392 1.2379 1.6615 -1.1451 +29746TIP3 OH243860 6.823 4.173 21.228 -0.2008 -0.3922 0.7382 +29746TIP3 H143861 6.881 4.227 21.281 -0.3427 -0.8820 1.3956 +29746TIP3 H243862 6.822 4.088 21.271 0.2164 -1.0048 -0.4295 +29747TIP3 OH243863 3.314 5.157 2.650 -0.0042 -0.0898 0.5132 +29747TIP3 H143864 3.261 5.131 2.725 1.9561 -1.9816 1.3340 +29747TIP3 H243865 3.290 5.095 2.581 2.2756 -2.1002 1.4285 +29748TIP3 OH243866 0.988 10.996 19.446 0.2548 0.0156 0.0963 +29748TIP3 H143867 0.963 10.925 19.387 -0.1426 1.9852 -2.2683 +29748TIP3 H243868 1.051 11.048 19.396 0.3011 1.5121 1.6246 +29749TIP3 OH243869 5.400 8.399 22.364 0.5155 0.3684 -0.8059 +29749TIP3 H143870 5.476 8.456 22.375 0.2723 0.4151 0.8535 +29749TIP3 H243871 5.411 8.332 22.432 0.2944 -1.0206 -2.0995 +29750TIP3 OH243872 7.418 7.196 1.365 0.2750 -0.2894 0.2218 +29750TIP3 H143873 7.410 7.203 1.270 0.7062 0.2479 0.2191 +29750TIP3 H243874 7.511 7.182 1.381 0.2274 -0.2231 0.5739 +29751TIP3 OH243875 3.976 4.969 20.808 0.0091 0.0916 0.2672 +29751TIP3 H143876 4.058 4.963 20.858 0.9654 1.0441 -1.0994 +29751TIP3 H243877 3.922 4.898 20.842 1.0383 0.0132 1.8595 +29752TIP3 OH243878 3.899 6.127 22.122 -0.0382 -0.0997 0.0472 +29752TIP3 H143879 3.839 6.063 22.162 0.4911 -0.5352 0.1677 +29752TIP3 H243880 3.879 6.209 22.166 0.9489 -0.6858 1.7061 +29753TIP3 OH243881 4.749 3.012 4.104 -0.1338 0.2652 0.6604 +29753TIP3 H143882 4.726 2.964 4.025 2.2409 -2.1984 1.3019 +29753TIP3 H243883 4.680 2.991 4.167 0.4810 -1.8876 0.7009 +29754TIP3 OH243884 4.762 5.501 21.829 0.2632 -0.4126 0.1006 +29754TIP3 H143885 4.825 5.504 21.757 -0.0146 -0.2691 -0.1370 +29754TIP3 H243886 4.681 5.536 21.792 0.5512 1.2702 0.9181 +29755TIP3 OH243887 1.025 9.930 20.146 0.9577 0.2914 0.0917 +29755TIP3 H143888 1.105 9.960 20.188 0.0850 2.9313 0.0612 +29755TIP3 H243889 0.955 9.980 20.188 -0.6471 -1.4224 -0.3529 +29756TIP3 OH243890 5.230 1.337 19.780 -0.4494 0.0222 0.1877 +29756TIP3 H143891 5.240 1.421 19.736 3.9545 -0.2366 0.2994 +29756TIP3 H243892 5.217 1.274 19.709 2.2411 0.1614 -0.5343 +29757TIP3 OH243893 3.809 8.267 3.185 -0.2732 0.5420 0.5870 +29757TIP3 H143894 3.883 8.305 3.137 -0.9083 -2.6474 -3.4957 +29757TIP3 H243895 3.838 8.179 3.209 -2.4233 -0.5762 -0.6009 +29758TIP3 OH243896 10.769 11.566 19.837 0.3354 -0.0847 -0.3050 +29758TIP3 H143897 10.786 11.602 19.924 0.9294 -1.8051 0.3199 +29758TIP3 H243898 10.674 11.565 19.829 0.2766 0.0230 0.3491 +29759TIP3 OH243899 3.302 4.126 2.908 -0.1139 -0.0655 0.7468 +29759TIP3 H143900 3.263 4.056 2.960 1.7553 -0.8373 1.2123 +29759TIP3 H243901 3.338 4.081 2.831 0.2275 0.5410 0.5463 +29760TIP3 OH243902 3.849 2.798 0.654 0.5536 -0.0693 -0.1576 +29760TIP3 H143903 3.797 2.840 0.586 2.6290 1.0078 -1.1834 +29760TIP3 H243904 3.803 2.816 0.735 -1.0601 0.1293 -1.0845 +29761TIP3 OH243905 11.432 9.043 0.003 0.8556 -0.4589 -0.0896 +29761TIP3 H143906 11.446 8.949 0.011 0.5310 -0.3534 3.7142 +29761TIP3 H243907 11.514 9.082 0.032 0.8748 0.4768 -1.3047 +29762TIP3 OH243908 8.636 10.259 18.839 0.1332 -0.3513 0.6701 +29762TIP3 H143909 8.671 10.187 18.786 0.1374 -1.1205 1.6832 +29762TIP3 H243910 8.670 10.338 18.797 0.1416 -0.9286 -0.4585 +29763TIP3 OH243911 0.600 4.549 21.411 -0.6721 -0.1657 -0.3180 +29763TIP3 H143912 0.667 4.508 21.466 0.4640 0.9693 -0.8033 +29763TIP3 H243913 0.638 4.633 21.385 -2.0027 0.1992 -1.2036 +29764TIP3 OH243914 5.517 8.651 22.421 0.1408 0.6784 -0.2684 +29764TIP3 H143915 5.545 8.743 22.420 -1.1613 1.1037 0.3696 +29764TIP3 H243916 5.578 8.609 22.482 0.8334 1.0706 -0.6701 +29765TIP3 OH243917 0.443 1.202 2.392 -0.1925 0.1637 0.6769 +29765TIP3 H143918 0.495 1.139 2.342 -0.0259 0.9396 -0.1679 +29765TIP3 H243919 0.507 1.256 2.438 -0.3236 -0.1397 1.2134 +29766TIP3 OH243920 1.924 4.668 19.909 -0.3785 -0.2384 -0.0111 +29766TIP3 H143921 2.010 4.706 19.889 -0.8399 0.0466 -1.6004 +29766TIP3 H243922 1.901 4.706 19.994 1.9374 -1.9058 1.4832 +29767TIP3 OH243923 9.145 1.776 1.279 -0.8783 -0.1886 -0.1329 +29767TIP3 H143924 9.082 1.730 1.224 0.5547 0.1712 -2.1910 +29767TIP3 H243925 9.120 1.868 1.272 0.8035 0.1939 -2.4486 +29768TIP3 OH243926 2.881 11.220 20.950 -0.6169 -0.1701 -0.3353 +29768TIP3 H143927 2.973 11.203 20.930 -0.7231 0.1567 -1.1327 +29768TIP3 H243928 2.834 11.152 20.903 -0.8337 0.1905 -0.6442 +29769TIP3 OH243929 10.407 5.196 19.254 0.1268 0.2335 0.1100 +29769TIP3 H143930 10.330 5.148 19.284 0.7482 -2.0038 -1.6179 +29769TIP3 H243931 10.380 5.233 19.169 0.2803 1.3205 0.5224 +29770TIP3 OH243932 2.504 4.333 2.893 0.0260 0.0389 -0.3294 +29770TIP3 H143933 2.450 4.411 2.881 0.3050 0.2112 -0.4491 +29770TIP3 H243934 2.499 4.287 2.810 0.3535 0.2367 -0.4607 +29771TIP3 OH243935 9.091 0.369 1.042 0.3322 -0.1547 0.5132 +29771TIP3 H143936 9.021 0.322 1.087 -1.3747 1.6773 -0.0969 +29771TIP3 H243937 9.110 0.316 0.964 0.3629 -1.1687 1.1880 +29772TIP3 OH243938 2.331 0.727 2.269 -0.0427 0.5969 0.5378 +29772TIP3 H143939 2.285 0.811 2.275 -0.2084 0.4704 1.1250 +29772TIP3 H243940 2.359 0.709 2.358 0.8882 0.5205 0.2373 +29773TIP3 OH243941 9.786 9.069 0.543 -0.0468 -0.5272 -0.0592 +29773TIP3 H143942 9.702 9.026 0.529 0.6817 -1.9742 -0.2622 +29773TIP3 H243943 9.828 9.018 0.612 0.6230 0.2366 0.1130 +29774TIP3 OH243944 7.937 6.363 0.289 0.3340 0.3754 -0.6352 +29774TIP3 H143945 8.027 6.390 0.307 0.5840 0.2767 -1.6356 +29774TIP3 H243946 7.931 6.273 0.321 0.6606 0.3081 -0.7646 +29775TIP3 OH243947 7.346 7.459 1.116 -0.2763 0.1656 -0.6117 +29775TIP3 H143948 7.355 7.364 1.117 -1.0458 0.0796 -0.8716 +29775TIP3 H243949 7.252 7.474 1.105 -0.4363 0.9695 1.4753 +29776TIP3 OH243950 9.778 11.390 2.440 -0.0152 -0.6281 -0.0870 +29776TIP3 H143951 9.733 11.429 2.515 -0.2195 -0.2508 -0.4066 +29776TIP3 H243952 9.830 11.319 2.478 -0.4308 -0.6940 0.3574 +29777TIP3 OH243953 7.693 9.908 1.061 0.0167 0.3444 -0.2067 +29777TIP3 H143954 7.777 9.863 1.058 -0.7678 -1.1291 -0.7761 +29777TIP3 H243955 7.629 9.839 1.080 -1.1396 1.3443 -0.3380 +29778TIP3 OH243956 6.241 7.901 0.283 -0.3103 0.2572 -0.2245 +29778TIP3 H143957 6.190 7.965 0.233 0.5833 1.2263 0.0586 +29778TIP3 H243958 6.191 7.888 0.363 0.2590 1.8437 0.4346 +29779TIP3 OH243959 8.756 10.329 22.413 0.4368 -0.0472 -0.2639 +29779TIP3 H143960 8.838 10.363 22.449 -0.2561 -0.0548 1.4120 +29779TIP3 H243961 8.705 10.407 22.390 0.4561 -0.0164 -0.2043 +29780TIP3 OH243962 7.896 2.012 1.458 -0.3977 0.5097 0.2406 +29780TIP3 H143963 7.862 1.931 1.422 -2.4163 0.7340 1.4736 +29780TIP3 H243964 7.912 1.993 1.550 2.2702 0.6431 -0.1149 +29781TIP3 OH243965 4.927 0.482 1.162 0.3782 -0.1531 -0.0323 +29781TIP3 H143966 4.848 0.522 1.124 -0.2597 -0.5468 0.8505 +29781TIP3 H243967 4.918 0.389 1.143 0.3670 -0.2672 0.5111 +29782TIP3 OH243968 11.191 1.916 19.548 -0.0556 -0.2690 0.5213 +29782TIP3 H143969 11.116 1.876 19.504 -0.3481 0.0684 0.7075 +29782TIP3 H243970 11.212 1.856 19.619 -0.8456 0.1757 1.1420 +29783TIP3 OH243971 3.780 10.614 19.791 0.5937 0.1903 0.3621 +29783TIP3 H143972 3.824 10.699 19.786 0.9775 0.2408 2.9342 +29783TIP3 H243973 3.842 10.553 19.752 1.2304 0.8217 0.3625 +29784TIP3 OH243974 10.796 3.796 0.652 -0.4086 -0.1648 0.3132 +29784TIP3 H143975 10.871 3.756 0.608 0.7461 1.7479 0.4722 +29784TIP3 H243976 10.793 3.886 0.620 -2.0929 0.0712 1.0131 +29785TIP3 OH243977 3.114 7.252 3.210 0.1027 0.7475 0.0513 +29785TIP3 H143978 3.121 7.179 3.147 -1.0869 0.1951 0.5281 +29785TIP3 H243979 3.094 7.209 3.293 0.2740 1.5724 0.5177 +29786TIP3 OH243980 7.997 4.179 21.177 -0.4434 -0.0800 0.4904 +29786TIP3 H143981 7.937 4.157 21.106 -0.1800 -0.4016 0.3664 +29786TIP3 H243982 7.949 4.242 21.230 -0.6469 0.1483 0.0378 +29787TIP3 OH243983 0.847 6.345 2.553 -0.2760 -0.1413 0.1100 +29787TIP3 H143984 0.911 6.296 2.501 0.6871 1.2908 -0.1143 +29787TIP3 H243985 0.804 6.278 2.607 0.1749 -1.3773 -1.0007 +29788TIP3 OH243986 8.172 8.461 20.463 -0.1383 0.1231 -0.0345 +29788TIP3 H143987 8.077 8.456 20.469 -0.0962 0.2926 0.8414 +29788TIP3 H243988 8.204 8.427 20.546 0.6062 -0.7345 -0.6419 +29789TIP3 OH243989 4.590 3.240 21.098 0.1775 -0.5365 -0.4355 +29789TIP3 H143990 4.525 3.229 21.168 -0.7491 0.4436 -1.1146 +29789TIP3 H243991 4.577 3.329 21.067 0.4271 -1.0202 -2.0052 +29790TIP3 OH243992 3.755 0.916 19.309 0.2691 0.4613 -0.4614 +29790TIP3 H143993 3.739 0.996 19.360 2.3189 0.1963 0.6911 +29790TIP3 H243994 3.832 0.936 19.256 1.6614 -1.1102 0.8365 +29791TIP3 OH243995 2.411 2.212 19.344 0.2214 0.1260 -0.7949 +29791TIP3 H143996 2.455 2.210 19.259 2.5374 -1.4937 0.3167 +29791TIP3 H243997 2.475 2.252 19.402 -1.5427 1.7424 0.1375 +29792TIP3 OH243998 5.638 2.633 3.713 -0.0987 0.0910 -0.5125 +29792TIP3 H143999 5.549 2.667 3.704 -0.3471 -0.4209 -0.0456 +29792TIP3 H244000 5.682 2.657 3.631 -0.2578 1.5486 -0.2082 +29793TIP3 OH244001 11.277 1.712 0.054 0.0029 0.2504 -0.2075 +29793TIP3 H144002 11.226 1.781 0.012 0.5721 0.1365 -1.1286 +29793TIP3 H244003 11.227 1.688 0.131 -1.6118 -0.2291 -1.3627 +29794TIP3 OH244004 2.673 0.910 2.238 -0.7966 0.0900 0.0978 +29794TIP3 H144005 2.607 0.927 2.306 0.7741 1.8287 1.2942 +29794TIP3 H244006 2.687 0.995 2.196 0.3758 -0.3309 -0.4027 +29795TIP3 OH244007 6.337 7.244 22.245 0.0123 0.1737 -0.2090 +29795TIP3 H144008 6.289 7.270 22.167 -1.9003 1.8590 1.3950 +29795TIP3 H244009 6.407 7.309 22.254 -0.5818 0.7853 0.1373 +29796TIP3 OH244010 6.863 6.282 21.801 0.0850 0.2445 0.6046 +29796TIP3 H144011 6.809 6.218 21.755 -0.8779 2.4668 -1.5844 +29796TIP3 H244012 6.929 6.310 21.736 1.0974 0.7743 1.8076 +29797TIP3 OH244013 0.766 0.809 19.797 -0.7367 -0.3078 0.9979 +29797TIP3 H144014 0.856 0.776 19.806 -0.5810 -0.0941 0.2408 +29797TIP3 H244015 0.732 0.765 19.719 -0.4379 1.4935 -0.2084 +29798TIP3 OH244016 10.602 8.221 19.141 0.0289 0.7473 0.0655 +29798TIP3 H144017 10.591 8.308 19.179 1.4404 1.4714 -1.1034 +29798TIP3 H244018 10.659 8.234 19.065 -0.1824 -1.1149 -0.4756 +29799TIP3 OH244019 1.436 3.714 2.572 0.8435 0.5770 0.3879 +29799TIP3 H144020 1.368 3.673 2.519 0.5635 0.3314 0.9305 +29799TIP3 H244021 1.501 3.744 2.509 0.5091 0.2979 -0.0930 +29800TIP3 OH244022 9.130 9.154 21.972 -0.3561 0.6971 0.4899 +29800TIP3 H144023 9.204 9.211 21.952 0.7509 -0.4629 1.1979 +29800TIP3 H244024 9.082 9.147 21.889 0.8208 0.7301 -0.2078 +29801TIP3 OH244025 0.201 11.461 0.596 -0.1547 -0.0999 0.0789 +29801TIP3 H144026 0.256 11.420 0.530 0.2607 -0.2945 0.5430 +29801TIP3 H244027 0.260 11.476 0.670 -0.6283 0.0706 0.4231 +29802TIP3 OH244028 0.424 4.657 1.333 0.0010 -0.1919 -0.3377 +29802TIP3 H144029 0.455 4.623 1.417 0.4207 0.6654 -0.1314 +29802TIP3 H244030 0.504 4.669 1.281 -0.1133 0.6496 -0.3288 +29803TIP3 OH244031 9.612 1.785 1.369 -0.3073 0.1119 0.1501 +29803TIP3 H144032 9.540 1.730 1.340 1.0254 -0.9375 -1.3597 +29803TIP3 H244033 9.611 1.860 1.310 0.2401 -0.2547 -0.3371 +29804TIP3 OH244034 1.246 3.536 1.946 0.5467 -0.7223 -0.0715 +29804TIP3 H144035 1.319 3.478 1.923 0.5386 -0.6974 -0.1579 +29804TIP3 H244036 1.180 3.519 1.880 0.2044 -1.2431 0.3993 +29805TIP3 OH244037 9.456 4.000 20.340 -0.5317 0.3085 0.1370 +29805TIP3 H144038 9.378 3.954 20.310 -0.8281 1.8975 -1.6709 +29805TIP3 H244039 9.422 4.067 20.399 -0.3617 0.0494 0.5369 +29806TIP3 OH244040 6.698 11.190 3.068 0.1641 0.0603 0.2661 +29806TIP3 H144041 6.662 11.217 3.152 -1.1827 1.7684 -0.7790 +29806TIP3 H244042 6.631 11.213 3.004 0.6332 -2.2863 -1.1987 +29807TIP3 OH244043 5.690 5.549 20.839 -0.4222 -0.6585 0.1511 +29807TIP3 H144044 5.745 5.489 20.788 -0.8781 -0.9021 -0.0610 +29807TIP3 H244045 5.752 5.607 20.882 0.0651 -1.5955 0.7603 +29808TIP3 OH244046 1.785 1.299 2.599 -0.0374 0.3501 0.1061 +29808TIP3 H144047 1.765 1.392 2.592 0.2279 0.3586 -0.7021 +29808TIP3 H244048 1.817 1.287 2.688 -0.6746 0.9104 0.4208 +29809TIP3 OH244049 3.378 0.357 0.289 -0.2343 0.3944 -0.1269 +29809TIP3 H144050 3.339 0.283 0.242 -0.2923 -1.4672 2.6037 +29809TIP3 H244051 3.461 0.323 0.322 1.4872 2.7537 -1.7398 +29810TIP3 OH244052 6.808 2.032 22.351 -0.3648 0.1409 -0.7060 +29810TIP3 H144053 6.834 2.059 22.439 -1.5809 -0.3231 -0.1961 +29810TIP3 H244054 6.891 2.031 22.302 0.0565 2.3956 -0.1332 +29811TIP3 OH244055 1.520 7.986 2.574 0.1908 -0.0296 -0.0031 +29811TIP3 H144056 1.596 7.929 2.560 -0.8438 -1.7262 0.8363 +29811TIP3 H244057 1.457 7.959 2.508 1.3768 3.6800 -2.9838 +29812TIP3 OH244058 7.417 8.003 4.024 0.2542 -0.0888 0.2184 +29812TIP3 H144059 7.429 7.969 3.935 1.7297 0.9595 -0.0166 +29812TIP3 H244060 7.363 8.081 4.013 3.6408 2.4274 -0.4094 +29813TIP3 OH244061 0.150 1.768 20.433 -0.5479 0.7372 -0.1127 +29813TIP3 H144062 0.176 1.833 20.498 -2.4829 0.1559 1.3668 +29813TIP3 H244063 0.226 1.710 20.425 0.0277 1.3052 1.0259 +29814TIP3 OH244064 8.720 9.841 1.226 -0.5456 -0.6444 -0.1948 +29814TIP3 H144065 8.641 9.791 1.242 0.3114 -2.4309 -1.1897 +29814TIP3 H244066 8.738 9.886 1.308 -1.4298 -1.9057 0.7242 +29815TIP3 OH244067 0.539 11.477 21.742 0.3702 -0.1186 -0.9401 +29815TIP3 H144068 0.539 11.404 21.679 1.0338 -1.6575 0.7504 +29815TIP3 H244069 0.622 11.522 21.727 0.7796 -0.8188 -0.8001 +29816TIP3 OH244070 9.342 9.780 21.337 -0.3104 0.3998 0.0256 +29816TIP3 H144071 9.272 9.784 21.402 -0.2728 0.3096 0.0720 +29816TIP3 H244072 9.389 9.863 21.347 -0.4247 0.4702 -0.0240 +29817TIP3 OH244073 9.957 0.397 0.882 -0.0350 0.3685 -0.3036 +29817TIP3 H144074 9.893 0.366 0.946 -2.1587 0.9928 -2.0501 +29817TIP3 H244075 9.979 0.319 0.831 1.0831 0.0420 0.6053 +29818TIP3 OH244076 8.563 7.141 2.544 0.1575 0.1461 0.6094 +29818TIP3 H144077 8.569 7.074 2.476 0.5276 0.3658 0.4220 +29818TIP3 H244078 8.591 7.096 2.624 -1.2430 -0.3952 0.8294 +29819TIP3 OH244079 6.946 0.324 2.527 -0.5116 -0.0941 -0.1426 +29819TIP3 H144080 7.032 0.318 2.486 -1.1769 -1.2045 -1.4871 +29819TIP3 H244081 6.963 0.352 2.617 1.3681 -1.5597 0.0114 +29820TIP3 OH244082 4.407 4.168 3.379 -0.4444 -0.1726 -0.5396 +29820TIP3 H144083 4.373 4.254 3.403 -1.2445 -0.7509 0.4665 +29820TIP3 H244084 4.467 4.185 3.306 -0.9597 1.1690 -0.6648 +29821TIP3 OH244085 10.404 10.839 21.989 0.1070 0.2144 0.5526 +29821TIP3 H144086 10.378 10.767 21.932 0.8569 -1.3651 2.1141 +29821TIP3 H244087 10.480 10.806 22.037 -0.0009 1.7607 1.8716 +29822TIP3 OH244088 3.313 7.013 20.736 0.4740 0.6180 0.1372 +29822TIP3 H144089 3.403 7.029 20.705 0.5280 -0.6197 -0.3982 +29822TIP3 H244090 3.309 6.919 20.749 -0.5854 0.7370 0.7293 +29823TIP3 OH244091 1.125 6.448 21.113 0.0848 0.5890 -0.3710 +29823TIP3 H144092 1.198 6.394 21.086 -0.0811 0.7512 -1.1634 +29823TIP3 H244093 1.047 6.401 21.084 -0.0763 1.0264 -0.6671 +29824TIP3 OH244094 4.695 1.569 20.553 -0.7189 0.0834 0.3250 +29824TIP3 H144095 4.642 1.618 20.490 -0.8314 1.2192 1.2570 +29824TIP3 H244096 4.747 1.509 20.500 -0.9861 0.8371 -0.8206 +29825TIP3 OH244097 3.888 10.322 2.475 0.1584 0.6530 0.6297 +29825TIP3 H144098 3.829 10.380 2.427 -0.7022 -1.0408 -0.4416 +29825TIP3 H244099 3.969 10.323 2.423 -0.4531 -0.4340 -0.3969 +29826TIP3 OH244100 8.133 6.761 22.199 -0.4104 -0.5475 0.0459 +29826TIP3 H144101 8.177 6.691 22.151 1.0829 0.0993 0.4162 +29826TIP3 H244102 8.137 6.836 22.140 -2.2615 -0.8165 -0.4683 +29827TIP3 OH244103 1.781 8.484 0.191 -0.0586 -0.2557 -0.0695 +29827TIP3 H144104 1.688 8.499 0.175 0.0193 -0.1671 -0.4511 +29827TIP3 H244105 1.813 8.566 0.228 -0.3543 -0.6416 1.0637 +29828TIP3 OH244106 8.729 5.475 22.228 -0.3662 0.2587 0.5896 +29828TIP3 H144107 8.733 5.493 22.322 0.1108 0.0321 0.6168 +29828TIP3 H244108 8.724 5.380 22.222 -2.8187 0.3414 0.4481 +29829TIP3 OH244109 7.723 7.805 20.269 0.7673 0.5996 -0.4005 +29829TIP3 H144110 7.748 7.745 20.340 0.4483 0.8506 -0.0764 +29829TIP3 H244111 7.737 7.754 20.189 0.6987 0.1628 -0.1355 +29830TIP3 OH244112 4.023 3.932 0.075 -0.4239 0.4304 0.0405 +29830TIP3 H144113 4.072 4.004 0.114 1.0946 -1.1954 1.3371 +29830TIP3 H244114 4.003 3.874 0.149 -2.7550 0.1252 -0.7577 +29831TIP3 OH244115 9.726 3.304 1.199 0.4701 0.2816 0.5008 +29831TIP3 H144116 9.648 3.253 1.178 0.4070 0.4264 0.3780 +29831TIP3 H244117 9.788 3.240 1.232 -0.1645 0.3568 1.8971 +29832TIP3 OH244118 8.677 3.001 19.148 -0.1212 0.1442 -0.3848 +29832TIP3 H144119 8.748 3.036 19.096 1.8593 -0.1250 1.9548 +29832TIP3 H244120 8.670 2.909 19.121 0.9786 -0.0313 -0.1006 +29833TIP3 OH244121 6.343 7.188 1.780 -0.5673 0.1387 0.0293 +29833TIP3 H144122 6.359 7.259 1.842 -3.5536 -0.4489 1.6544 +29833TIP3 H244123 6.430 7.165 1.747 0.6118 4.1327 -0.2319 +29834TIP3 OH244124 6.889 9.550 0.814 0.3293 -0.7113 0.2601 +29834TIP3 H144125 6.851 9.542 0.902 0.6671 -1.3653 0.3484 +29834TIP3 H244126 6.935 9.467 0.800 0.5252 -0.4906 -0.4180 +29835TIP3 OH244127 8.710 6.761 1.002 -0.0405 -0.7600 -0.1191 +29835TIP3 H144128 8.688 6.819 0.929 -1.0761 -1.1535 -0.1294 +29835TIP3 H244129 8.746 6.683 0.960 -2.6137 -1.8982 -0.3990 +29836TIP3 OH244130 1.486 2.105 2.430 -0.1075 -0.3342 -0.1198 +29836TIP3 H144131 1.468 2.014 2.404 -0.9748 -0.4582 0.8712 +29836TIP3 H244132 1.579 2.116 2.413 -0.3487 -0.8243 -1.9929 +29837TIP3 OH244133 8.877 2.767 1.871 0.0568 -0.5290 0.2531 +29837TIP3 H144134 8.954 2.758 1.814 1.0005 1.6129 1.0703 +29837TIP3 H244135 8.905 2.733 1.956 -0.6825 -1.8257 0.0056 +29838TIP3 OH244136 10.824 4.500 1.877 0.1351 0.1094 0.0222 +29838TIP3 H144137 10.783 4.499 1.791 0.7541 -0.8424 -0.2738 +29838TIP3 H244138 10.909 4.543 1.862 -0.4862 1.5768 0.5245 +29839TIP3 OH244139 9.810 2.327 1.025 0.0510 0.3282 1.2900 +29839TIP3 H144140 9.901 2.303 1.039 0.2273 0.3896 0.2976 +29839TIP3 H244141 9.776 2.258 0.968 0.5119 2.2125 -1.4529 +29840TIP3 OH244142 9.855 5.784 21.271 -0.0601 0.5566 -0.3849 +29840TIP3 H144143 9.926 5.731 21.235 0.8005 -0.8048 2.9438 +29840TIP3 H244144 9.779 5.725 21.271 -0.1575 0.6805 -0.3573 +29841TIP3 OH244145 6.711 9.571 1.031 -0.4528 0.1148 -0.0881 +29841TIP3 H144146 6.657 9.638 1.072 0.1516 -1.0092 2.7970 +29841TIP3 H244147 6.670 9.488 1.058 1.7511 -0.7233 0.9299 +29842TIP3 OH244148 7.978 7.083 0.240 -0.1846 0.0660 0.2619 +29842TIP3 H144149 7.987 7.166 0.191 1.3189 1.2258 2.3400 +29842TIP3 H244150 8.016 7.017 0.181 -1.0231 0.8948 -1.2707 +29843TIP3 OH244151 2.983 2.727 21.673 0.0255 -0.2338 -0.0601 +29843TIP3 H144152 2.948 2.647 21.711 0.6186 -0.1238 0.7446 +29843TIP3 H244153 2.906 2.778 21.649 -0.3665 -1.4340 -1.4720 +29844TIP3 OH244154 0.736 7.725 19.125 -0.3603 -0.5038 0.0742 +29844TIP3 H144155 0.830 7.739 19.134 0.2440 -3.1342 -1.1179 +29844TIP3 H244156 0.708 7.697 19.212 -0.0527 0.2745 0.4316 +29845TIP3 OH244157 7.530 0.194 2.347 0.0566 -0.0235 -0.7043 +29845TIP3 H144158 7.493 0.124 2.401 -0.6045 -0.2111 -1.3689 +29845TIP3 H244159 7.623 0.175 2.343 -0.2067 -1.2843 -1.4491 +29846TIP3 OH244160 4.676 9.977 20.171 0.4100 -0.5448 0.4508 +29846TIP3 H144161 4.647 10.029 20.096 1.1137 -2.1785 -1.0406 +29846TIP3 H244162 4.607 9.988 20.236 0.3129 1.8146 0.0201 +29847TIP3 OH244163 2.207 9.405 21.510 -0.3469 -0.0717 0.1956 +29847TIP3 H144164 2.276 9.467 21.533 -1.0761 0.6483 0.4698 +29847TIP3 H244165 2.144 9.457 21.460 -0.7585 -0.6928 0.0563 +29848TIP3 OH244166 9.136 3.232 21.291 0.4312 -0.1680 0.4514 +29848TIP3 H144167 9.044 3.214 21.276 0.3253 -1.3075 2.1820 +29848TIP3 H244168 9.181 3.200 21.213 -0.4118 -2.0083 0.6742 +29849TIP3 OH244169 11.546 10.467 19.876 0.0723 0.1129 0.3480 +29849TIP3 H144170 11.458 10.465 19.912 0.9686 1.2219 2.8213 +29849TIP3 H244171 11.561 10.560 19.855 0.9083 0.0596 0.6742 +29850TIP3 OH244172 7.137 7.035 2.783 -0.6833 0.1117 -0.6374 +29850TIP3 H144173 7.149 7.055 2.876 -0.7487 -0.6415 -0.4605 +29850TIP3 H244174 7.151 6.941 2.777 -1.3870 0.0461 -1.2796 +29851TIP3 OH244175 10.454 1.803 21.527 0.1546 -0.7666 -0.4492 +29851TIP3 H144176 10.543 1.768 21.530 -0.0029 -1.2348 2.8781 +29851TIP3 H244177 10.462 1.892 21.561 -0.5108 -0.3883 -1.2528 +29852TIP3 OH244178 3.866 2.941 22.169 0.0305 0.2702 -0.4477 +29852TIP3 H144179 3.946 2.893 22.150 0.5925 1.2780 -0.6568 +29852TIP3 H244180 3.811 2.878 22.216 1.0475 -0.3417 -0.0508 +29853TIP3 OH244181 7.907 1.174 0.507 -0.0794 0.2554 -0.3341 +29853TIP3 H144182 7.900 1.079 0.515 -0.6789 0.3100 -0.1562 +29853TIP3 H244183 7.871 1.208 0.589 0.5542 0.6270 -0.2027 +29854TIP3 OH244184 2.896 11.129 22.024 0.2086 -0.1657 -0.2744 +29854TIP3 H144185 2.803 11.125 22.044 -0.0109 1.6335 -0.7027 +29854TIP3 H244186 2.930 11.042 22.046 -1.5322 -0.8106 0.0000 +29855TIP3 OH244187 11.218 7.648 0.993 -0.4777 0.3346 0.2893 +29855TIP3 H144188 11.237 7.582 0.926 -1.7401 0.2164 0.0051 +29855TIP3 H244189 11.284 7.716 0.980 0.3273 -0.4759 0.0299 +29856TIP3 OH244190 7.023 11.095 0.942 0.1783 0.0189 -0.3631 +29856TIP3 H144191 7.108 11.081 0.900 -0.9539 -1.6656 -2.2453 +29856TIP3 H244192 7.039 11.165 1.005 2.9106 -0.1305 -0.7717 +29857TIP3 OH244193 11.484 3.653 22.470 0.1155 -0.1892 -1.1390 +29857TIP3 H144194 11.568 3.608 22.470 -0.3270 -1.0539 0.1831 +29857TIP3 H244195 11.421 3.587 22.441 -0.4426 -0.2549 0.1590 +29858TIP3 OH244196 1.833 1.842 3.146 -0.3544 -0.1203 -0.3718 +29858TIP3 H144197 1.760 1.884 3.101 -0.5790 0.3579 0.4233 +29858TIP3 H244198 1.830 1.878 3.234 1.0322 0.1398 -0.4142 +29859TIP3 OH244199 10.811 4.246 4.264 0.0165 -0.6111 0.1127 +29859TIP3 H144200 10.726 4.212 4.293 -0.3696 -0.2860 -0.6128 +29859TIP3 H244201 10.798 4.267 4.172 1.6215 -2.8859 -0.7063 +29860TIP3 OH244202 6.691 0.097 1.605 -0.5345 -0.1518 -0.6728 +29860TIP3 H144203 6.776 0.125 1.569 0.0389 -0.8373 0.1141 +29860TIP3 H244204 6.714 0.033 1.672 -1.5635 1.0796 0.9166 +29861TIP3 OH244205 3.112 8.747 1.727 -0.1342 0.0971 -0.3588 +29861TIP3 H144206 3.123 8.760 1.821 -0.1714 1.1138 -0.4879 +29861TIP3 H244207 3.131 8.654 1.714 3.1279 0.5576 0.1998 +29862TIP3 OH244208 8.532 5.967 22.069 0.1612 -0.2299 0.6787 +29862TIP3 H144209 8.565 5.953 21.980 0.0641 0.2336 0.5658 +29862TIP3 H244210 8.507 5.880 22.100 2.3318 -0.7499 1.1036 +29863TIP3 OH244211 10.414 2.362 2.720 0.0471 -0.0562 0.0422 +29863TIP3 H144212 10.432 2.312 2.640 -0.0380 -0.0862 0.0418 +29863TIP3 H244213 10.321 2.347 2.738 -0.2961 1.0876 -0.6485 +29864TIP3 OH244214 7.850 4.793 1.607 0.1349 -1.0939 0.0495 +29864TIP3 H144215 7.781 4.792 1.673 3.0053 -0.4011 3.3882 +29864TIP3 H244216 7.855 4.703 1.575 0.5098 -2.2726 3.1028 +29865TIP3 OH244217 0.189 10.290 2.631 0.5041 -0.0711 -0.0212 +29865TIP3 H144218 0.270 10.285 2.582 0.5851 0.4199 0.0580 +29865TIP3 H244219 0.189 10.378 2.670 -0.0858 -0.0422 -0.0675 +29866TIP3 OH244220 5.096 0.783 2.343 0.0858 0.0890 -0.0312 +29866TIP3 H144221 5.066 0.727 2.414 0.1875 1.2532 0.9675 +29866TIP3 H244222 5.176 0.742 2.311 1.3690 0.7522 2.1235 +29867TIP3 OH244223 7.184 6.313 22.240 -0.0017 0.3297 -0.5186 +29867TIP3 H144224 7.241 6.256 22.291 1.9609 3.6906 1.3989 +29867TIP3 H244225 7.099 6.268 22.240 1.8953 -3.6739 -1.3750 +29868TIP3 OH244226 7.436 4.739 21.564 0.1995 0.0738 -0.2740 +29868TIP3 H144227 7.386 4.696 21.494 -0.8050 1.6428 -0.5873 +29868TIP3 H244228 7.374 4.747 21.636 0.4818 0.6436 -0.0907 +29869TIP3 OH244229 2.957 2.126 2.747 0.1202 0.1293 0.5076 +29869TIP3 H144230 3.043 2.085 2.746 -0.1887 -0.5423 -0.7147 +29869TIP3 H244231 2.914 2.090 2.825 -0.6194 -3.0461 -1.1722 +29870TIP3 OH244232 4.746 1.096 2.275 0.2846 0.8131 0.4381 +29870TIP3 H144233 4.789 1.127 2.195 -2.1854 0.5180 -1.1219 +29870TIP3 H244234 4.805 1.031 2.311 0.8699 -0.0570 -1.9504 +29871TIP3 OH244235 9.312 11.161 21.172 0.0580 -0.5234 -0.7104 +29871TIP3 H144236 9.335 11.236 21.226 0.4170 0.7309 -2.5367 +29871TIP3 H244237 9.387 11.102 21.178 0.3868 -0.0735 -0.4004 +29872TIP3 OH244238 5.303 1.910 21.020 0.5541 0.3579 -0.0217 +29872TIP3 H144239 5.372 1.858 20.979 -1.3973 -2.6803 0.2294 +29872TIP3 H244240 5.337 1.930 21.107 2.4700 2.0221 -1.0738 +29873TIP3 OH244241 11.471 3.156 2.081 -0.2738 0.5595 1.0368 +29873TIP3 H144242 11.530 3.214 2.130 0.1478 1.6960 -0.7168 +29873TIP3 H244243 11.525 3.121 2.010 -0.8812 -1.0020 1.2935 +29874TIP3 OH244244 9.318 7.597 19.064 0.2384 0.5671 0.2632 +29874TIP3 H144245 9.270 7.543 19.128 1.3698 0.1401 0.7809 +29874TIP3 H244246 9.257 7.608 18.991 -0.8241 0.4573 1.1095 +29875TIP3 OH244247 7.177 6.548 19.463 0.0984 0.3303 -0.3830 +29875TIP3 H144248 7.221 6.565 19.546 1.6434 -0.7516 -0.9348 +29875TIP3 H244249 7.142 6.633 19.436 -1.5255 0.4986 1.9266 +29876TIP3 OH244250 6.180 4.471 22.009 0.6481 0.2661 -0.6383 +29876TIP3 H144251 6.243 4.443 22.076 1.0946 -1.5673 -1.7451 +29876TIP3 H244252 6.095 4.466 22.052 1.0423 0.4094 0.1745 +29877TIP3 OH244253 5.882 11.086 21.563 -0.1384 -0.3979 -0.0933 +29877TIP3 H144254 5.820 11.053 21.628 0.3304 1.8585 1.6100 +29877TIP3 H244255 5.829 11.138 21.503 -0.2169 -0.3877 -0.0154 +29878TIP3 OH244256 8.920 7.260 3.054 0.4341 0.0298 0.3073 +29878TIP3 H144257 8.877 7.271 3.139 -0.1354 -0.8837 0.1574 +29878TIP3 H244258 8.970 7.340 3.041 0.6312 0.1288 1.5697 +29879TIP3 OH244259 2.831 8.034 21.742 0.2441 -0.0062 -0.9439 +29879TIP3 H144260 2.908 8.036 21.685 -0.9301 -0.1373 -2.6246 +29879TIP3 H244261 2.815 7.941 21.756 0.8088 0.0331 0.0369 +29880TIP3 OH244262 1.013 4.241 19.091 -0.7236 -0.0806 0.3631 +29880TIP3 H144263 1.014 4.191 19.172 2.2859 -0.2158 0.3365 +29880TIP3 H244264 1.065 4.189 19.030 1.7226 2.5069 0.0448 +29881TIP3 OH244265 3.008 3.624 20.764 0.1865 0.1425 -0.4700 +29881TIP3 H144266 3.026 3.573 20.842 1.0680 -1.6012 -1.7456 +29881TIP3 H244267 2.992 3.559 20.695 0.2873 1.5790 -1.9250 +29882TIP3 OH244268 1.203 7.132 0.614 0.4935 0.7115 -0.3204 +29882TIP3 H144269 1.247 7.165 0.536 -0.9334 0.0047 -1.4725 +29882TIP3 H244270 1.190 7.209 0.669 -0.2494 1.5881 -1.6754 +29883TIP3 OH244271 7.334 7.213 1.638 0.1899 -0.0359 0.5165 +29883TIP3 H144272 7.293 7.299 1.635 0.7885 0.2945 1.4825 +29883TIP3 H244273 7.401 7.217 1.569 0.3383 0.3330 0.6808 +29884TIP3 OH244274 5.769 10.286 20.210 -0.6216 -0.9134 0.1560 +29884TIP3 H144275 5.827 10.343 20.261 0.8137 -1.3055 -0.9931 +29884TIP3 H244276 5.689 10.338 20.199 -0.1334 0.0370 0.9027 +29885TIP3 OH244277 0.448 4.600 0.623 0.2482 0.1245 0.4609 +29885TIP3 H144278 0.543 4.587 0.619 0.1389 -0.2597 -1.5797 +29885TIP3 H244279 0.428 4.596 0.717 1.9576 -1.8689 0.8075 +29886TIP3 OH244280 5.161 6.274 0.637 -0.7449 -0.1422 -0.1030 +29886TIP3 H144281 5.200 6.193 0.671 1.0712 0.3411 -0.9223 +29886TIP3 H244282 5.091 6.244 0.580 -0.5662 -1.1109 0.1537 +29887TIP3 OH244283 6.728 5.036 1.374 0.0811 -0.0512 -0.2745 +29887TIP3 H144284 6.765 5.085 1.447 2.1548 0.2369 -1.4297 +29887TIP3 H244285 6.682 4.963 1.415 0.0618 0.8279 1.3446 +29888TIP3 OH244286 3.572 7.610 22.124 0.0372 0.3452 0.1989 +29888TIP3 H144287 3.620 7.583 22.202 -0.7509 0.3952 0.6998 +29888TIP3 H244288 3.509 7.675 22.154 0.0412 0.7123 -0.5568 +29889TIP3 OH244289 0.759 5.009 2.229 -0.7076 0.1338 -0.0525 +29889TIP3 H144290 0.811 4.961 2.164 -0.1152 0.6128 0.0559 +29889TIP3 H244291 0.739 4.944 2.297 0.3205 0.0999 0.2282 +29890TIP3 OH244292 11.243 6.534 2.477 0.1710 -0.7366 -0.1573 +29890TIP3 H144293 11.269 6.442 2.480 0.8503 -0.5607 -0.5307 +29890TIP3 H244294 11.150 6.533 2.501 0.4439 -1.3948 0.9273 +29891TIP3 OH244295 0.149 4.432 2.471 0.3149 -0.3059 -0.3669 +29891TIP3 H144296 0.168 4.386 2.553 -0.3654 1.3200 0.7550 +29891TIP3 H244297 0.092 4.373 2.422 0.7174 -1.2884 0.3274 +29892TIP3 OH244298 3.129 6.510 3.533 0.3559 0.5512 -0.1389 +29892TIP3 H144299 3.130 6.483 3.625 0.1179 -2.8351 -1.0074 +29892TIP3 H244300 3.061 6.456 3.493 0.2684 2.1283 -2.2909 +29893TIP3 OH244301 0.824 4.109 3.088 0.4070 0.0910 0.3486 +29893TIP3 H144302 0.744 4.160 3.070 -0.7534 -1.8954 -0.4756 +29893TIP3 H244303 0.879 4.168 3.138 -0.9664 2.0614 -0.3271 +29894TIP3 OH244304 6.169 3.833 0.373 -0.2593 -0.2142 0.5614 +29894TIP3 H144305 6.171 3.927 0.390 1.2529 0.0533 -0.7814 +29894TIP3 H244306 6.255 3.802 0.402 0.4230 -0.6068 -1.6389 +29895TIP3 OH244307 9.789 0.632 0.834 -0.2876 0.0093 -0.1174 +29895TIP3 H144308 9.730 0.598 0.767 -1.3486 -0.1571 0.8664 +29895TIP3 H244309 9.853 0.562 0.847 -0.1809 -0.0315 -0.8182 +29896TIP3 OH244310 10.932 4.201 3.365 -0.0442 -0.7192 -0.1574 +29896TIP3 H144311 10.933 4.142 3.290 -0.2413 -1.0589 0.1043 +29896TIP3 H244312 10.884 4.278 3.335 -3.0914 -2.1731 0.5949 +29897TIP3 OH244313 10.203 1.309 1.589 -0.5582 -0.1214 0.2024 +29897TIP3 H144314 10.277 1.280 1.642 0.8412 -0.3666 -1.8054 +29897TIP3 H244315 10.201 1.249 1.515 -1.5870 1.0456 -0.7621 +29898TIP3 OH244316 4.566 3.069 3.469 -0.0637 0.4842 -0.2256 +29898TIP3 H144317 4.476 3.102 3.462 -0.2978 -0.0633 0.1417 +29898TIP3 H244318 4.564 2.986 3.420 -0.2441 -0.4777 1.3577 +29899TIP3 OH244319 5.123 10.998 22.353 -0.5221 0.3101 0.3606 +29899TIP3 H144320 5.155 11.051 22.280 2.3173 -1.1707 0.3807 +29899TIP3 H244321 5.200 10.950 22.382 -2.6989 -3.0709 1.0043 +29900TIP3 OH244322 3.641 10.863 22.394 -0.4357 0.0618 0.0303 +29900TIP3 H144323 3.635 10.895 22.484 2.7905 -1.7122 1.0490 +29900TIP3 H244324 3.628 10.769 22.402 -0.3856 -0.0840 -1.4180 +29901TIP3 OH244325 10.045 9.764 2.021 -0.7773 -0.4423 -0.8512 +29901TIP3 H144326 9.966 9.817 2.033 -0.4001 -0.1638 0.5831 +29901TIP3 H244327 10.100 9.784 2.097 0.6830 -0.6457 -1.8051 +29902TIP3 OH244328 0.093 4.426 20.199 0.5532 0.2973 0.0967 +29902TIP3 H144329 0.052 4.481 20.266 1.2419 -0.4997 1.1965 +29902TIP3 H244330 0.023 4.367 20.172 0.1940 0.8010 -0.0972 +29903TIP3 OH244331 10.291 11.505 1.008 -0.4671 -0.0249 -0.5400 +29903TIP3 H144332 10.261 11.594 1.030 -0.6358 -0.5184 1.3926 +29903TIP3 H244333 10.386 11.509 1.018 -0.6291 -0.5617 1.7542 +29904TIP3 OH244334 7.909 10.394 3.797 0.8219 0.1295 0.5688 +29904TIP3 H144335 7.888 10.448 3.873 0.6203 1.5673 -0.4610 +29904TIP3 H244336 7.972 10.329 3.830 2.3658 2.0231 1.5432 +29905TIP3 OH244337 7.899 0.636 0.726 -0.2292 -0.2327 0.0756 +29905TIP3 H144338 7.950 0.596 0.655 0.1489 -0.2583 0.3554 +29905TIP3 H244339 7.911 0.730 0.715 -0.8428 -0.2074 -0.3827 +29906TIP3 OH244340 1.855 3.098 1.185 -0.1156 0.1579 -0.0280 +29906TIP3 H144341 1.917 3.027 1.167 -2.0232 -1.4037 -0.8265 +29906TIP3 H244342 1.807 3.110 1.103 -1.0838 1.0955 0.6369 +29907TIP3 OH244343 5.918 7.890 1.490 0.1731 0.0160 0.4907 +29907TIP3 H144344 5.952 7.966 1.538 -0.5376 -0.5422 1.9618 +29907TIP3 H244345 5.835 7.919 1.454 0.4388 0.2685 0.0745 +29908TIP3 OH244346 1.811 11.148 1.502 -0.0404 -0.2410 0.3908 +29908TIP3 H144347 1.804 11.179 1.411 1.1732 -0.2852 0.2684 +29908TIP3 H244348 1.746 11.078 1.508 -1.6913 1.1912 0.2012 +29909TIP3 OH244349 9.973 8.657 3.147 -0.3286 0.1570 0.7598 +29909TIP3 H144350 9.904 8.604 3.107 0.0313 1.0000 -1.0701 +29909TIP3 H244351 10.025 8.594 3.197 -0.4140 -1.0959 -0.6663 +29910TIP3 OH244352 3.377 7.900 1.504 0.2005 -0.1037 -0.0964 +29910TIP3 H144353 3.346 7.820 1.547 0.0797 -0.3374 -0.6123 +29910TIP3 H244354 3.349 7.970 1.563 -0.2441 -0.3964 0.0498 +29911TIP3 OH244355 9.270 7.448 0.815 0.1881 -0.9459 -0.5183 +29911TIP3 H144356 9.299 7.460 0.906 0.9971 1.0561 -0.9905 +29911TIP3 H244357 9.347 7.412 0.771 0.2955 -0.4904 -0.7079 +29912TIP3 OH244358 10.164 7.228 22.198 0.7278 0.5748 0.0705 +29912TIP3 H144359 10.149 7.258 22.288 2.4182 1.9821 -0.0649 +29912TIP3 H244360 10.165 7.133 22.205 0.4488 0.6515 1.4746 +29913TIP3 OH244361 10.741 10.842 22.376 0.2287 0.0829 0.6934 +29913TIP3 H144362 10.814 10.900 22.393 -1.8533 2.1522 3.5684 +29913TIP3 H244363 10.765 10.759 22.419 1.5485 0.1061 0.0418 +29914TIP3 OH244364 10.018 10.503 1.731 0.8196 0.3397 0.5206 +29914TIP3 H144365 10.090 10.537 1.679 0.4164 -1.1162 -1.0682 +29914TIP3 H244366 9.955 10.575 1.734 0.2823 0.0572 -2.1719 +29915TIP3 OH244367 11.193 9.573 21.331 -0.2368 0.0918 -0.2439 +29915TIP3 H144368 11.151 9.619 21.404 -1.2958 -0.8219 -0.2382 +29915TIP3 H244369 11.120 9.534 21.283 0.4437 0.7606 -1.8709 +29916TIP3 OH244370 8.893 8.322 4.244 -0.6180 -0.1231 0.1368 +29916TIP3 H144371 8.892 8.229 4.220 -1.7978 0.2848 -1.6354 +29916TIP3 H244372 8.977 8.354 4.211 0.8512 -0.9773 2.8046 +29917TIP3 OH244373 0.102 4.307 0.446 -0.0258 0.3415 0.6812 +29917TIP3 H144374 0.186 4.307 0.401 -1.4974 0.6561 -2.2796 +29917TIP3 H244375 0.104 4.386 0.500 0.7131 1.6685 -1.1810 +29918TIP3 OH244376 7.121 9.977 20.932 0.1686 0.1806 0.2417 +29918TIP3 H144377 7.192 9.915 20.943 -0.3435 -0.2959 0.9852 +29918TIP3 H244378 7.164 10.060 20.909 1.2880 0.7363 3.7476 +29919TIP3 OH244379 10.000 5.347 3.445 -0.1682 0.4696 0.5696 +29919TIP3 H144380 10.001 5.294 3.524 2.0112 -1.6071 -0.7297 +29919TIP3 H244381 10.065 5.415 3.461 -0.1229 0.3834 0.7556 +29920TIP3 OH244382 7.844 8.642 19.863 0.3733 0.1967 -0.0139 +29920TIP3 H144383 7.754 8.610 19.875 0.4792 -0.4983 -0.9948 +29920TIP3 H244384 7.889 8.614 19.943 -0.0890 -0.1352 0.1385 +29921TIP3 OH244385 10.848 3.303 19.898 -0.1443 0.5532 0.3715 +29921TIP3 H144386 10.877 3.362 19.967 0.1931 -0.9418 1.5532 +29921TIP3 H244387 10.755 3.321 19.888 -0.1653 0.8916 1.1106 +29922TIP3 OH244388 10.125 3.390 22.396 0.0779 0.0242 0.1851 +29922TIP3 H144389 10.053 3.416 22.453 -0.9089 -0.6642 -0.7142 +29922TIP3 H244390 10.204 3.417 22.443 -0.7861 2.2501 0.4809 +29923TIP3 OH244391 2.288 7.018 22.428 0.2564 0.1724 0.1481 +29923TIP3 H144392 2.357 7.073 22.465 0.3050 0.2676 -0.0851 +29923TIP3 H244393 2.318 6.998 22.340 0.6906 -1.0028 0.5505 +29924TIP3 OH244394 10.982 6.507 1.618 -0.3422 -0.1847 -0.5128 +29924TIP3 H144395 11.016 6.531 1.532 0.0777 1.2285 0.0219 +29924TIP3 H244396 11.058 6.475 1.665 -0.2457 0.5093 -0.1776 +29925TIP3 OH244397 0.812 4.663 1.557 0.4149 0.3960 -0.3935 +29925TIP3 H144398 0.869 4.589 1.576 -0.7228 -0.4599 -0.2249 +29925TIP3 H244399 0.772 4.686 1.641 0.2848 0.7948 -0.5581 +29926TIP3 OH244400 8.754 3.632 3.246 0.3753 -0.5713 -0.3670 +29926TIP3 H144401 8.662 3.657 3.241 1.0891 2.6909 0.4505 +29926TIP3 H244402 8.759 3.570 3.318 -0.9390 0.7385 0.9053 +29927TIP3 OH244403 7.517 7.509 0.378 0.1233 -0.2206 -0.0128 +29927TIP3 H144404 7.509 7.419 0.347 -0.3134 0.2714 -1.4144 +29927TIP3 H244405 7.579 7.549 0.317 -1.6765 1.1146 -1.0526 +29928TIP3 OH244406 8.536 2.602 19.202 -0.9406 -0.4631 -0.7809 +29928TIP3 H144407 8.527 2.553 19.284 -0.2893 -0.0383 -0.4407 +29928TIP3 H244408 8.525 2.537 19.133 0.0764 -1.1274 -0.3378 +29929TIP3 OH244409 11.014 7.502 21.468 -0.5132 -0.4475 0.2160 +29929TIP3 H144410 10.966 7.488 21.386 1.6223 0.7417 -1.3442 +29929TIP3 H244411 10.979 7.585 21.502 -1.2102 -0.8008 0.3765 +29930TIP3 OH244412 11.196 6.950 20.290 -0.6629 0.1244 -0.3466 +29930TIP3 H144413 11.163 6.940 20.201 -1.3135 -0.7028 -0.0301 +29930TIP3 H244414 11.290 6.933 20.282 -0.6006 0.7127 -0.9712 +29931TIP3 OH244415 10.392 4.810 21.654 -0.2652 -0.5525 -0.0379 +29931TIP3 H144416 10.378 4.781 21.564 0.9390 -2.6218 0.3926 +29931TIP3 H244417 10.376 4.905 21.651 -0.4712 -0.6006 -2.3537 +29932TIP3 OH244418 0.393 3.093 1.776 -0.1351 0.3902 0.2748 +29932TIP3 H144419 0.448 3.040 1.718 -2.0412 -0.5555 -0.7867 +29932TIP3 H244420 0.402 3.182 1.743 -0.7793 -0.0565 -1.1975 +29933TIP3 OH244421 9.433 4.299 0.005 0.1010 0.7012 -0.2604 +29933TIP3 H144422 9.496 4.325 0.072 1.5287 -1.7025 -0.5507 +29933TIP3 H244423 9.484 4.295 -0.075 -0.6927 -0.1842 -0.7326 +29934TIP3 OH244424 10.936 7.675 20.230 0.1673 0.6319 -0.1878 +29934TIP3 H144425 10.896 7.588 20.230 0.5611 0.4345 0.9025 +29934TIP3 H244426 11.002 7.672 20.300 0.5795 1.6305 -0.5043 +29935TIP3 OH244427 10.425 9.765 3.643 -0.7894 -1.0430 -0.1171 +29935TIP3 H144428 10.330 9.751 3.647 -1.1445 0.2550 -2.3418 +29935TIP3 H244429 10.453 9.717 3.565 -0.0610 0.5163 -0.8589 +29936TIP3 OH244430 0.465 10.217 3.843 0.1549 -0.2728 -0.1438 +29936TIP3 H144431 0.372 10.237 3.831 -0.3969 -0.3693 3.0910 +29936TIP3 H244432 0.498 10.289 3.897 1.7377 -0.7903 -0.3642 +29937TIP3 OH244433 0.734 10.582 19.370 -0.1006 -0.1255 -0.2835 +29937TIP3 H144434 0.669 10.653 19.364 0.3157 0.2118 -0.8181 +29937TIP3 H244435 0.786 10.590 19.290 0.9645 -0.0449 0.3963 +29938TIP3 OH244436 7.482 5.050 2.958 0.7477 0.5923 -0.2942 +29938TIP3 H144437 7.527 5.110 3.018 -0.1883 -0.0209 1.0804 +29938TIP3 H244438 7.551 4.992 2.925 1.1496 0.3473 0.9357 +29939TIP3 OH244439 9.744 2.207 0.791 0.7676 0.0093 0.0049 +29939TIP3 H144440 9.747 2.299 0.763 -0.3954 -0.1849 -0.7956 +29939TIP3 H244441 9.746 2.157 0.710 1.2412 -0.6893 0.4315 +29940TIP3 OH244442 11.321 5.365 1.790 0.1562 -0.8811 0.2573 +29940TIP3 H144443 11.412 5.376 1.815 0.2981 -1.4318 -0.0061 +29940TIP3 H244444 11.324 5.314 1.709 -0.3874 -1.0623 0.3445 +29941TIP3 OH244445 8.278 9.135 3.507 0.4435 0.0990 -0.0832 +29941TIP3 H144446 8.257 9.086 3.428 -0.4141 0.7598 -0.2723 +29941TIP3 H244447 8.265 9.227 3.483 -1.3503 0.2431 1.2479 +29942TIP3 OH244448 1.723 5.379 19.946 -0.2161 0.0093 -0.4979 +29942TIP3 H144449 1.679 5.395 20.029 -1.6371 -0.1182 -1.1956 +29942TIP3 H244450 1.664 5.321 19.898 1.1927 -1.0026 -1.0876 +29943TIP3 OH244451 2.052 1.723 3.025 -0.3972 0.0305 -0.5733 +29943TIP3 H144452 2.068 1.646 3.080 0.1767 0.9058 0.5296 +29943TIP3 H244453 1.964 1.751 3.049 -0.0909 0.4973 0.0109 +29944TIP3 OH244454 4.180 7.045 2.015 -0.0914 -0.3892 0.4740 +29944TIP3 H144455 4.184 7.141 2.018 1.6291 -0.4540 3.3241 +29944TIP3 H244456 4.244 7.021 1.948 0.7334 0.4328 0.9468 +29945TIP3 OH244457 5.929 7.223 2.476 -0.3620 -0.5478 0.1209 +29945TIP3 H144458 5.874 7.211 2.399 -0.0830 0.1245 -0.1871 +29945TIP3 H244459 5.938 7.318 2.485 -0.3737 -0.6225 0.9710 +29946TIP3 OH244460 6.420 1.926 3.349 -0.4540 0.4712 0.1088 +29946TIP3 H144461 6.411 1.849 3.293 0.5565 -0.0626 0.6557 +29946TIP3 H244462 6.500 1.910 3.399 -1.0695 1.1482 1.3557 +29947TIP3 OH244463 4.785 3.581 3.248 0.2245 -0.1938 0.2217 +29947TIP3 H144464 4.722 3.511 3.263 -0.6902 0.7121 0.8264 +29947TIP3 H244465 4.752 3.627 3.171 1.3936 -1.0316 -0.7977 +29948TIP3 OH244466 4.671 1.590 22.088 0.0704 -0.0896 0.2932 +29948TIP3 H144467 4.653 1.588 22.182 1.0687 -1.5154 0.4818 +29948TIP3 H244468 4.638 1.675 22.060 -2.1840 -0.4792 1.5091 +29949TIP3 OH244469 8.437 7.218 2.927 -0.1072 0.1990 0.1193 +29949TIP3 H144470 8.525 7.195 2.897 0.1716 0.0966 0.9938 +29949TIP3 H244471 8.401 7.135 2.960 -0.5119 0.2522 -0.1846 +29950TIP3 OH244472 9.170 10.876 20.717 0.1714 0.2645 0.2156 +29950TIP3 H144473 9.077 10.877 20.739 0.3832 1.2933 1.1699 +29950TIP3 H244474 9.194 10.969 20.710 0.7970 0.0019 -1.5267 +29951TIP3 OH244475 9.298 10.765 22.140 0.8627 0.3400 -0.0908 +29951TIP3 H144476 9.247 10.809 22.208 -0.4386 -0.2389 -0.6509 +29951TIP3 H244477 9.366 10.718 22.188 -1.2026 -1.6848 1.0678 +29952TIP3 OH244478 0.059 7.646 2.918 -0.0092 -0.5585 0.5845 +29952TIP3 H144479 0.084 7.669 2.828 -1.6180 1.7776 0.6428 +29952TIP3 H244480 0.048 7.551 2.916 0.0903 -0.5846 -1.6692 +29953TIP3 OH244481 1.315 8.855 2.004 0.3869 -0.4292 0.6186 +29953TIP3 H144482 1.408 8.852 1.981 0.2613 -2.6722 0.1910 +29953TIP3 H244483 1.277 8.915 1.941 1.2793 -0.7681 -0.2745 +29954TIP3 OH244484 9.787 3.857 20.769 -0.7628 -0.2166 -0.0169 +29954TIP3 H144485 9.842 3.796 20.720 0.9530 1.5144 -0.3419 +29954TIP3 H244486 9.731 3.898 20.702 0.5676 1.0903 -0.3757 +29955TIP3 OH244487 8.685 0.574 19.114 -0.1013 -0.0324 -0.0919 +29955TIP3 H144488 8.632 0.502 19.149 1.4845 -1.0151 0.4215 +29955TIP3 H244489 8.684 0.560 19.019 -0.0369 -0.5802 -0.0174 +29956TIP3 OH244490 11.502 0.234 2.717 0.4477 -0.1250 -0.2080 +29956TIP3 H144491 11.449 0.284 2.655 0.4618 -1.3400 -1.2543 +29956TIP3 H244492 11.523 0.153 2.671 0.7467 -0.9377 1.2707 +29957TIP3 OH244493 3.416 5.706 20.803 -0.6187 0.3767 0.1639 +29957TIP3 H144494 3.381 5.784 20.761 -1.0776 0.4938 0.7608 +29957TIP3 H244495 3.372 5.701 20.887 0.0514 -0.0420 0.5036 +29958TIP3 OH244496 0.031 9.435 1.825 -0.0966 -0.0247 0.0518 +29958TIP3 H144497 -0.009 9.479 1.900 -0.0781 -1.6265 1.0593 +29958TIP3 H244498 -0.009 9.348 1.824 1.4188 -0.7568 -0.5357 +29959TIP3 OH244499 8.572 3.014 0.144 0.0618 0.2887 -0.2433 +29959TIP3 H144500 8.557 2.920 0.154 -0.1644 0.5486 2.6232 +29959TIP3 H244501 8.637 3.020 0.074 -0.8724 -1.8853 -1.4049 +29960TIP3 OH244502 1.615 8.569 0.587 -0.2059 -0.0098 0.4015 +29960TIP3 H144503 1.662 8.652 0.587 2.5051 -1.4173 0.2017 +29960TIP3 H244504 1.555 8.574 0.661 0.7403 1.6887 1.0895 +29961TIP3 OH244505 9.332 2.873 19.807 -0.3530 -0.4018 0.6902 +29961TIP3 H144506 9.303 2.957 19.772 0.9578 -0.5808 -0.9293 +29961TIP3 H244507 9.424 2.888 19.832 -0.2567 -1.2237 0.8682 +29962TIP3 OH244508 4.040 7.008 -0.028 0.5358 0.6742 0.2375 +29962TIP3 H144509 3.986 7.074 0.016 -3.3686 -1.9596 -0.0889 +29962TIP3 H244510 4.097 6.975 0.041 0.5386 2.3488 1.1060 +29963TIP3 OH244511 11.451 7.768 22.032 -0.1471 0.2833 0.3742 +29963TIP3 H144512 11.407 7.733 21.954 1.6495 -0.9706 -0.1613 +29963TIP3 H244513 11.458 7.693 22.091 1.7034 0.2683 0.1980 +29964TIP3 OH244514 0.112 4.930 21.416 0.1076 0.1252 0.2006 +29964TIP3 H144515 0.164 4.850 21.425 -1.3009 -0.8576 -0.0238 +29964TIP3 H244516 0.102 4.942 21.321 -3.0376 -1.7957 0.1470 +29965TIP3 OH244517 0.371 7.829 20.080 0.3261 -0.4236 0.3538 +29965TIP3 H144518 0.325 7.842 20.163 -1.3995 -1.6617 -0.3577 +29965TIP3 H244519 0.391 7.918 20.050 -1.8027 0.2191 0.6295 +29966TIP3 OH244520 9.747 11.223 1.878 -0.1724 0.7410 -0.0052 +29966TIP3 H144521 9.804 11.189 1.947 0.0899 0.5191 -0.3298 +29966TIP3 H244522 9.660 11.190 1.900 -0.1871 1.1259 0.5215 +29967TIP3 OH244523 10.635 7.664 20.187 0.2204 0.3091 -0.2700 +29967TIP3 H144524 10.600 7.734 20.131 -1.7799 -0.2967 0.1675 +29967TIP3 H244525 10.657 7.594 20.126 0.1247 0.4718 -0.4926 +29968TIP3 OH244526 4.966 7.879 22.009 0.5715 -0.0901 0.1887 +29968TIP3 H144527 5.026 7.805 22.006 0.5485 -0.1097 0.2142 +29968TIP3 H244528 4.934 7.881 22.099 -0.0800 -0.5670 -0.0268 +29969TIP3 OH244529 10.563 2.930 2.804 0.2800 0.0926 -0.0505 +29969TIP3 H144530 10.513 2.848 2.801 -0.0581 0.3331 -1.7313 +29969TIP3 H244531 10.655 2.901 2.805 0.1729 -0.3130 -1.0770 +29970TIP3 OH244532 9.194 8.697 2.073 -0.1168 -0.3356 0.4155 +29970TIP3 H144533 9.116 8.734 2.114 -0.3944 -0.6322 0.1595 +29970TIP3 H244534 9.265 8.718 2.134 -0.2277 0.8130 0.1724 +29971TIP3 OH244535 7.035 2.894 -0.019 -0.1641 -0.6216 0.0319 +29971TIP3 H144536 7.084 2.968 0.018 -0.1902 0.3796 -1.7940 +29971TIP3 H244537 7.012 2.840 0.056 1.1948 0.4327 1.2560 +29972TIP3 OH244538 7.108 4.985 4.381 0.1065 -0.0571 -0.0208 +29972TIP3 H144539 7.108 5.081 4.386 2.1058 0.0320 -0.8401 +29972TIP3 H244540 7.113 4.956 4.472 -2.2246 0.5339 0.3556 +29973TIP3 OH244541 9.127 3.698 21.385 -0.5370 0.0774 -0.0008 +29973TIP3 H144542 9.117 3.714 21.479 -0.4665 0.8746 -0.1212 +29973TIP3 H244543 9.075 3.620 21.368 -1.3746 0.5099 0.5198 +29974TIP3 OH244544 9.794 3.466 2.289 0.1514 0.5993 -0.2388 +29974TIP3 H144545 9.797 3.423 2.203 0.5164 -0.1856 0.1606 +29974TIP3 H244546 9.831 3.402 2.349 -3.1480 -0.2266 1.0908 +29975TIP3 OH244547 1.391 7.041 18.280 0.1139 -0.5994 0.0197 +29975TIP3 H144548 1.398 6.969 18.343 3.7728 0.1505 0.6752 +29975TIP3 H244549 1.447 7.014 18.207 0.0182 0.7735 -0.5957 +29976TIP3 OH244550 6.208 10.367 20.189 -0.0239 0.2137 0.3343 +29976TIP3 H144551 6.245 10.279 20.185 -0.2710 -0.0018 2.1680 +29976TIP3 H244552 6.136 10.361 20.251 -0.5780 1.5408 -0.1343 +29977TIP3 OH244553 8.444 0.972 19.032 -0.3650 -0.2995 0.1818 +29977TIP3 H144554 8.469 0.880 19.046 1.1944 -0.1174 -1.1205 +29977TIP3 H244555 8.387 0.969 18.956 0.9339 -0.0657 -0.8343 +29978TIP3 OH244556 1.314 1.721 20.843 -0.2465 -0.0367 0.0875 +29978TIP3 H144557 1.395 1.718 20.893 0.1701 -1.9828 -0.6230 +29978TIP3 H244558 1.250 1.677 20.899 -0.5139 0.4058 0.1309 +29979TIP3 OH244559 9.262 9.056 19.642 0.6027 -0.2144 0.0971 +29979TIP3 H144560 9.332 9.058 19.707 0.7077 -1.0431 0.0176 +29979TIP3 H244561 9.303 9.023 19.562 0.5544 1.1173 -0.5041 +29980TIP3 OH244562 0.738 3.813 19.510 0.5130 0.0755 0.2903 +29980TIP3 H144563 0.750 3.806 19.415 0.1272 -1.8290 0.3493 +29980TIP3 H244564 0.743 3.723 19.542 2.4425 0.8143 2.3466 +29981TIP3 OH244565 9.735 10.032 21.175 0.1100 -0.6115 0.1516 +29981TIP3 H144566 9.709 10.063 21.088 1.3469 0.9430 0.3003 +29981TIP3 H244567 9.791 9.956 21.159 0.9815 0.1517 -0.4518 +29982TIP3 OH244568 8.271 6.092 21.882 0.4381 0.5396 0.2132 +29982TIP3 H144569 8.198 6.124 21.829 -0.5174 -1.2950 0.3158 +29982TIP3 H244570 8.308 6.020 21.830 0.5450 -0.2026 1.2975 +29983TIP3 OH244571 9.973 9.258 22.326 0.0282 -0.2229 -0.2847 +29983TIP3 H144572 9.970 9.203 22.248 -0.9562 -0.1128 -0.3394 +29983TIP3 H244573 10.018 9.205 22.391 -0.0978 -0.7403 -0.6157 +29984TIP3 OH244574 0.678 5.676 1.217 0.3555 0.3071 0.0600 +29984TIP3 H144575 0.746 5.720 1.268 0.9481 -0.4070 -0.0946 +29984TIP3 H244576 0.597 5.721 1.241 0.8188 0.8854 0.5773 +29985TIP3 OH244577 0.901 5.024 19.841 -0.2957 -0.3227 -0.1646 +29985TIP3 H144578 0.926 5.037 19.750 -0.5938 -0.6024 -0.2868 +29985TIP3 H244579 0.984 5.017 19.888 -0.1028 1.7317 -0.1226 +29986TIP3 OH244580 11.124 10.270 20.043 0.1781 -0.8863 -0.7358 +29986TIP3 H144581 11.215 10.294 20.058 0.2046 -1.2155 -0.3604 +29986TIP3 H244582 11.078 10.295 20.123 0.0561 -1.3072 -0.6703 +29987TIP3 OH244583 8.355 7.806 1.310 -0.6370 -0.3862 0.5787 +29987TIP3 H144584 8.346 7.901 1.311 -1.2219 -0.4377 0.4055 +29987TIP3 H244585 8.314 7.779 1.228 -1.8899 -0.9205 1.3670 +29988TIP3 OH244586 5.112 8.005 20.097 0.0120 0.1413 0.4805 +29988TIP3 H144587 5.169 7.938 20.135 0.3713 0.0636 -0.1771 +29988TIP3 H244588 5.110 8.075 20.161 2.6925 1.1622 -0.4489 +29989TIP3 OH244589 9.117 2.592 1.501 -0.0556 -0.1327 0.3115 +29989TIP3 H144590 9.123 2.642 1.419 0.0820 0.2865 0.5681 +29989TIP3 H244591 9.209 2.579 1.526 -0.0217 -2.0251 -0.6307 +29990TIP3 OH244592 1.587 9.476 4.001 0.5759 -0.6469 0.1117 +29990TIP3 H144593 1.573 9.383 3.987 -0.0002 -0.3604 -1.4920 +29990TIP3 H244594 1.561 9.517 3.918 -0.5058 1.0713 1.2302 +29991TIP3 OH244595 4.132 6.747 1.929 0.3578 0.4922 -0.1789 +29991TIP3 H144596 4.084 6.784 2.003 0.7598 0.1788 0.2494 +29991TIP3 H244597 4.064 6.720 1.867 -0.0957 -0.9565 0.8921 +29992TIP3 OH244598 1.294 4.038 20.497 0.2177 -0.5631 0.5193 +29992TIP3 H144599 1.232 4.087 20.443 1.6746 0.2994 -0.4090 +29992TIP3 H244600 1.274 4.066 20.586 -1.3552 -1.0351 0.3577 +29993TIP3 OH244601 10.620 8.573 19.600 0.4814 0.7375 -0.6310 +29993TIP3 H144602 10.525 8.569 19.595 0.3362 -0.7986 1.7130 +29993TIP3 H244603 10.649 8.483 19.586 1.2678 0.4816 1.9953 +29994TIP3 OH244604 11.291 7.971 20.796 -0.1986 -0.2841 0.4783 +29994TIP3 H144605 11.353 7.950 20.727 0.0193 1.4516 0.1088 +29994TIP3 H244606 11.252 7.887 20.819 -0.8260 -0.8335 -2.2472 +29995TIP3 OH244607 10.666 11.268 22.329 -0.1182 -0.1045 -0.0469 +29995TIP3 H144608 10.737 11.206 22.314 -1.3417 -1.5521 -0.1388 +29995TIP3 H244609 10.623 11.277 22.244 0.5811 1.6347 -0.2648 +29996TIP3 OH244610 3.720 10.647 2.696 -0.1880 0.8127 0.1437 +29996TIP3 H144611 3.736 10.741 2.699 1.4150 0.6981 -2.0593 +29996TIP3 H244612 3.808 10.608 2.694 -0.7529 -0.5388 -1.5561 +29997TIP3 OH244613 9.845 4.634 19.283 0.6268 0.1083 0.1821 +29997TIP3 H144614 9.827 4.562 19.222 0.8469 0.0840 0.1455 +29997TIP3 H244615 9.909 4.598 19.344 1.2707 0.4909 -0.2521 +29998TIP3 OH244616 9.547 4.115 0.470 0.0472 -0.3819 -0.1256 +29998TIP3 H144617 9.604 4.093 0.543 1.3417 -1.2864 -1.3443 +29998TIP3 H244618 9.576 4.202 0.442 0.3497 -0.5302 -0.2821 +29999TIP3 OH244619 10.729 4.588 21.920 -0.3922 -0.0451 -0.3341 +29999TIP3 H144620 10.660 4.522 21.919 -1.0517 0.6284 -0.2574 +29999TIP3 H244621 10.808 4.540 21.898 -0.8765 -0.8420 -0.3813 +30000TIP3 OH244622 11.093 8.847 19.585 0.5539 0.3153 0.3196 +30000TIP3 H144623 11.132 8.882 19.505 2.1415 1.0731 1.3733 +30000TIP3 H244624 11.154 8.780 19.614 -1.0852 -1.4868 -0.1956 +30001TIP3 OH244625 9.099 10.488 21.413 0.4085 0.1115 -0.7946 +30001TIP3 H144626 9.140 10.526 21.491 -0.3144 -0.2768 -0.2206 +30001TIP3 H244627 9.121 10.549 21.342 -0.7368 1.6097 0.1018 +30002TIP3 OH244628 7.269 7.128 3.491 0.1772 0.5264 -0.3301 +30002TIP3 H144629 7.267 7.033 3.480 -1.7132 0.3583 0.9398 +30002TIP3 H244630 7.265 7.141 3.586 -1.7341 1.8399 -0.5253 +30003TIP3 OH244631 2.430 10.410 18.601 -0.1761 -0.3182 0.0769 +30003TIP3 H144632 2.489 10.335 18.595 -0.5450 -0.7552 1.5363 +30003TIP3 H244633 2.401 10.425 18.511 1.8825 -0.3004 -0.6362 +30004TIP3 OH244634 7.566 11.061 0.983 0.1392 -0.2933 -0.0380 +30004TIP3 H144635 7.557 10.966 0.983 -0.4299 -0.2425 0.2452 +30004TIP3 H244636 7.538 11.088 1.070 2.2419 -0.0296 0.6159 +30005TIP3 OH244637 7.450 1.043 18.699 0.3202 0.7365 -0.6702 +30005TIP3 H144638 7.425 1.114 18.640 1.2542 1.5115 -0.1571 +30005TIP3 H244639 7.543 1.056 18.716 0.1379 0.4152 0.7885 +30006TIP3 OH244640 0.742 10.549 20.269 -0.2124 0.2942 -0.0383 +30006TIP3 H144641 0.664 10.542 20.325 -0.3008 0.0235 -0.1955 +30006TIP3 H244642 0.813 10.516 20.323 -0.1254 0.9577 0.2680 +30007TIP3 OH244643 1.136 7.675 18.525 -0.5445 0.0296 -0.3136 +30007TIP3 H144644 1.228 7.699 18.509 -0.4385 -0.1771 -0.0117 +30007TIP3 H244645 1.089 7.759 18.521 0.0276 0.5689 2.2459 +30008TIP3 OH244646 7.284 3.461 1.557 -0.0861 0.1216 0.6756 +30008TIP3 H144647 7.301 3.368 1.570 -0.2927 -0.2065 -1.1109 +30008TIP3 H244648 7.364 3.495 1.517 -0.5042 0.4057 0.0580 +30009TIP3 OH244649 4.069 1.340 20.418 -0.7545 0.2216 0.4774 +30009TIP3 H144650 4.095 1.329 20.510 -1.8125 -0.3638 0.7312 +30009TIP3 H244651 3.982 1.380 20.423 -1.1056 -0.4190 -0.2423 +30010TIP3 OH244652 8.892 4.765 3.413 -0.5935 0.3746 -0.8375 +30010TIP3 H144653 8.834 4.690 3.416 -1.5241 1.1073 0.9623 +30010TIP3 H244654 8.890 4.801 3.502 2.8671 0.2541 -0.5835 +30011TIP3 OH244655 7.929 4.472 21.797 -0.0206 -0.0033 0.1025 +30011TIP3 H144656 7.981 4.453 21.719 0.5010 -1.2187 0.7241 +30011TIP3 H244657 7.962 4.557 21.828 0.4716 0.0008 -0.4244 +30012TIP3 OH244658 11.372 5.716 0.179 -0.4447 0.2187 -0.5300 +30012TIP3 H144659 11.407 5.698 0.092 -1.2324 -1.5842 -0.5198 +30012TIP3 H244660 11.406 5.645 0.234 0.1608 1.4072 0.6974 +30013TIP3 OH244661 0.369 2.867 21.576 0.3069 0.4523 -0.3263 +30013TIP3 H144662 0.289 2.818 21.561 -0.0014 0.0102 2.3457 +30013TIP3 H244663 0.353 2.953 21.536 -1.2634 0.1550 -0.3800 +30014TIP3 OH244664 11.086 9.149 2.606 -0.3573 -0.1908 0.2087 +30014TIP3 H144665 11.080 9.075 2.666 -0.8788 -1.2530 -1.1049 +30014TIP3 H244666 11.149 9.208 2.648 -1.1851 -0.5705 2.1039 +30015TIP3 OH244667 9.096 4.460 20.150 -0.2665 -0.0984 -0.1475 +30015TIP3 H144668 9.003 4.473 20.129 -0.7671 -2.1039 0.5863 +30015TIP3 H244669 9.098 4.445 20.244 1.1316 2.1353 0.2482 +30016TIP3 OH244670 8.480 6.500 2.994 0.2767 -0.3095 0.6455 +30016TIP3 H144671 8.388 6.515 3.015 -0.0541 -1.5113 0.1305 +30016TIP3 H244672 8.496 6.409 3.019 1.0880 -0.3754 -0.0643 +30017TIP3 OH244673 0.460 0.736 3.002 0.4078 0.6133 0.3021 +30017TIP3 H144674 0.386 0.677 3.017 0.3155 0.5191 -0.4694 +30017TIP3 H244675 0.452 0.803 3.070 1.0066 -0.7178 1.7607 +30018TIP3 OH244676 2.693 6.131 19.429 -0.4101 0.6427 -0.3401 +30018TIP3 H144677 2.780 6.171 19.433 0.5314 -1.1076 -1.6590 +30018TIP3 H244678 2.668 6.138 19.337 -1.6911 1.1294 0.0291 +30019TIP3 OH244679 6.216 2.423 22.161 -0.6384 0.7703 0.4152 +30019TIP3 H144680 6.128 2.445 22.192 -1.2663 -1.1759 0.1346 +30019TIP3 H244681 6.221 2.463 22.074 -0.5248 2.4518 1.1552 +30020TIP3 OH244682 6.055 8.036 18.725 0.2760 -0.0123 -0.3115 +30020TIP3 H144683 6.028 8.053 18.815 0.3244 -2.7692 0.3262 +30020TIP3 H244684 6.147 8.062 18.722 0.7175 -1.2744 0.9422 +30021TIP3 OH244685 2.421 7.616 21.250 -0.0072 0.2423 0.2034 +30021TIP3 H144686 2.358 7.629 21.322 -0.0066 -0.8671 0.4247 +30021TIP3 H244687 2.413 7.523 21.229 0.2439 0.4867 -1.0118 +30022TIP3 OH244688 10.566 3.639 0.962 0.3075 -0.8126 0.1095 +30022TIP3 H144689 10.645 3.693 0.973 -1.9134 2.7746 0.1943 +30022TIP3 H244690 10.545 3.608 1.050 0.3933 0.1851 0.4928 +30023TIP3 OH244691 10.290 0.709 2.995 -0.1290 -0.4896 0.2616 +30023TIP3 H144692 10.284 0.694 2.900 -3.2632 -0.2610 0.2991 +30023TIP3 H244693 10.283 0.622 3.033 -0.7897 -0.4362 0.2771 +30024TIP3 OH244694 1.927 8.765 1.038 0.0097 0.3658 -0.0788 +30024TIP3 H144695 1.955 8.828 0.971 0.2332 -0.1952 -0.5242 +30024TIP3 H244696 1.878 8.818 1.101 -0.4617 0.8562 -0.8362 +30025TIP3 OH244697 3.832 5.010 0.600 -0.0830 0.0199 -0.0081 +30025TIP3 H144698 3.825 4.927 0.647 0.0517 0.3839 0.6749 +30025TIP3 H244699 3.771 5.002 0.527 -0.4096 -0.4993 0.3164 +30026TIP3 OH244700 5.540 1.516 1.362 0.1679 -0.0405 0.0260 +30026TIP3 H144701 5.501 1.522 1.450 -3.6989 -0.7831 -1.4213 +30026TIP3 H244702 5.565 1.606 1.342 -1.6760 0.7304 0.8435 +30027TIP3 OH244703 3.465 10.079 3.916 0.5484 -0.4838 0.3921 +30027TIP3 H144704 3.379 10.111 3.941 0.6300 0.1518 -0.1017 +30027TIP3 H244705 3.486 10.011 3.980 1.0998 1.6024 2.5718 +30028TIP3 OH244706 6.851 7.182 3.124 0.0699 -0.2257 -0.1986 +30028TIP3 H144707 6.793 7.168 3.199 -0.5031 2.3217 -0.0959 +30028TIP3 H244708 6.827 7.267 3.090 2.5123 0.1161 -1.3199 +30029TIP3 OH244709 6.051 9.116 1.084 0.3190 0.6028 -0.2019 +30029TIP3 H144710 6.044 9.172 1.007 0.8227 -0.9930 -1.4595 +30029TIP3 H244711 6.137 9.074 1.076 0.9961 1.4021 1.9717 +30030TIP3 OH244712 8.357 4.499 3.967 -0.6814 0.5232 -0.7826 +30030TIP3 H144713 8.350 4.559 3.893 -0.7884 -1.0647 -2.1217 +30030TIP3 H244714 8.451 4.481 3.975 -0.7214 0.2624 -0.8967 +30031TIP3 OH244715 6.277 3.776 3.457 -1.3863 0.1648 -0.2551 +30031TIP3 H144716 6.330 3.743 3.530 -0.4702 1.6731 -0.1727 +30031TIP3 H244717 6.197 3.808 3.497 -1.0123 0.7122 0.0673 +30032TIP3 OH244718 8.727 3.040 2.439 0.3458 0.2268 -0.0460 +30032TIP3 H144719 8.733 3.076 2.528 1.2155 0.1127 -0.0558 +30032TIP3 H244720 8.699 3.115 2.386 -1.5088 -0.0017 0.5030 +30033TIP3 OH244721 10.409 7.868 3.429 -0.0944 -0.2039 -0.1435 +30033TIP3 H144722 10.492 7.906 3.401 -1.1724 0.6383 -2.4722 +30033TIP3 H244723 10.434 7.792 3.482 2.2005 -0.8793 -2.0075 +30034TIP3 OH244724 1.799 1.530 1.935 -0.1009 0.3208 0.1877 +30034TIP3 H144725 1.859 1.604 1.932 -0.1711 0.3609 -0.2625 +30034TIP3 H244726 1.800 1.494 1.846 -0.5175 0.1452 0.2499 +30035TIP3 OH244727 10.115 2.877 20.096 -0.0426 0.2703 -0.2316 +30035TIP3 H144728 10.136 2.873 20.189 -0.5898 2.0110 -0.0140 +30035TIP3 H244729 10.141 2.791 20.062 -0.0163 -0.4567 1.5485 +30036TIP3 OH244730 3.365 7.359 3.198 0.0681 -0.1441 -0.1659 +30036TIP3 H144731 3.275 7.327 3.200 -0.2425 0.6707 -0.6471 +30036TIP3 H244732 3.382 7.378 3.106 1.0799 -1.2141 -0.2238 +30037TIP3 OH244733 4.061 2.368 3.323 0.2366 -1.1866 -0.2001 +30037TIP3 H144734 4.066 2.299 3.390 1.1800 -0.9689 -0.0325 +30037TIP3 H244735 3.989 2.424 3.352 0.0918 -1.5594 0.1831 +30038TIP3 OH244736 4.828 3.396 -0.018 1.2234 -0.3213 -0.0380 +30038TIP3 H144737 4.923 3.400 -0.019 1.2770 -1.3180 0.1358 +30038TIP3 H244738 4.801 3.469 0.037 1.9439 -0.8320 1.0272 +30039TIP3 OH244739 6.555 11.531 0.919 -0.0786 0.0687 -0.8030 +30039TIP3 H144740 6.497 11.491 0.855 0.2833 0.0842 -1.1469 +30039TIP3 H244741 6.574 11.461 0.981 1.8783 -0.8316 -2.3130 +30040TIP3 OH244742 4.556 4.318 0.589 0.0446 0.3298 0.1135 +30040TIP3 H144743 4.581 4.353 0.504 0.8862 -0.9561 -0.1841 +30040TIP3 H244744 4.577 4.225 0.585 -2.4981 -0.3625 0.7433 +30041TIP3 OH244745 10.053 9.877 18.555 -0.2484 0.3145 0.1908 +30041TIP3 H144746 10.052 9.868 18.460 -0.8038 1.4689 0.0675 +30041TIP3 H244747 10.145 9.891 18.577 0.0258 -1.0350 -0.0488 +30042TIP3 OH244748 8.230 1.619 2.434 0.0350 0.5672 0.0620 +30042TIP3 H144749 8.158 1.564 2.465 0.0303 0.4027 -0.2380 +30042TIP3 H244750 8.206 1.642 2.344 1.0051 -0.5992 -0.5169 +30043TIP3 OH244751 4.303 1.726 20.645 0.3876 -0.0002 -0.2403 +30043TIP3 H144752 4.285 1.756 20.734 0.5688 0.7462 -0.4486 +30043TIP3 H244753 4.330 1.634 20.656 -0.2809 -0.1324 0.3982 +30044TIP3 OH244754 2.798 11.329 0.873 0.1777 0.1058 0.0038 +30044TIP3 H144755 2.757 11.410 0.903 -1.0551 0.2146 -1.8209 +30044TIP3 H244756 2.846 11.354 0.794 -0.7623 -1.0384 -0.9635 +30045TIP3 OH244757 6.270 1.889 20.217 0.3551 -0.5528 0.2667 +30045TIP3 H144758 6.286 1.884 20.123 -0.1480 0.9776 0.0749 +30045TIP3 H244759 6.176 1.874 20.226 0.2307 0.2633 0.4160 +30046TIP3 OH244760 5.344 2.188 1.994 0.3484 0.3300 -0.1941 +30046TIP3 H144761 5.426 2.237 2.006 -0.1755 1.6085 -1.5503 +30046TIP3 H244762 5.318 2.207 1.904 -0.9890 -0.7915 -0.0763 +30047TIP3 OH244763 3.980 6.413 22.290 -0.8382 0.2577 0.2811 +30047TIP3 H144764 4.045 6.371 22.234 -0.1894 -0.0319 1.2238 +30047TIP3 H244765 3.910 6.438 22.230 -0.6441 -0.9826 -0.5038 +30048TIP3 OH244766 7.805 3.632 20.784 -0.5065 -0.1074 -0.2610 +30048TIP3 H144767 7.832 3.663 20.697 2.5698 0.0774 0.6282 +30048TIP3 H244768 7.770 3.709 20.827 -1.4529 -0.0524 -1.0982 +30049TIP3 OH244769 3.814 7.049 20.818 0.0851 0.2391 0.3686 +30049TIP3 H144770 3.735 7.018 20.863 -0.5864 -1.4261 -1.7982 +30049TIP3 H244771 3.843 7.124 20.870 -0.8049 -1.2981 3.3023 +30050TIP3 OH244772 11.361 8.430 19.450 -0.0638 0.5286 0.6353 +30050TIP3 H144773 11.354 8.336 19.434 -0.2603 0.5805 0.4208 +30050TIP3 H244774 11.391 8.436 19.541 -0.3360 0.2657 0.7436 +30051TIP3 OH244775 3.089 7.215 4.500 -0.0278 0.5063 0.6102 +30051TIP3 H144776 3.142 7.157 4.446 -0.5956 -0.3190 0.9133 +30051TIP3 H244777 3.085 7.297 4.450 2.5189 1.0373 1.1505 +30052TIP3 OH244778 4.682 3.585 1.261 -0.0182 -0.8404 0.4771 +30052TIP3 H144779 4.632 3.664 1.280 0.4038 -0.3968 -0.2032 +30052TIP3 H244780 4.621 3.513 1.279 -0.2832 -0.3833 1.4696 +30053TIP3 OH244781 7.328 10.393 21.020 0.3383 0.5384 -0.1381 +30053TIP3 H144782 7.261 10.354 21.075 -0.0234 -0.4584 -1.2465 +30053TIP3 H244783 7.385 10.321 20.995 2.0689 1.4206 1.0542 +30054TIP3 OH244784 0.378 8.206 0.584 -0.2546 0.3484 0.3018 +30054TIP3 H144785 0.344 8.274 0.526 0.0228 -1.3613 -2.0490 +30054TIP3 H244786 0.301 8.172 0.630 -0.7721 0.6047 -0.3615 +30055TIP3 OH244787 1.996 6.167 21.945 -0.3644 0.2194 -0.1164 +30055TIP3 H144788 1.925 6.158 21.881 -0.8382 -0.8071 0.5343 +30055TIP3 H244789 2.018 6.261 21.943 -0.2379 0.1775 -1.8899 +30056TIP3 OH244790 2.596 6.377 1.352 -0.1566 0.1374 0.2114 +30056TIP3 H144791 2.620 6.430 1.276 -2.6354 2.2459 0.7106 +30056TIP3 H244792 2.679 6.345 1.387 1.2184 0.9893 -2.0545 +30057TIP3 OH244793 9.285 2.469 4.088 0.1495 0.2323 -0.6966 +30057TIP3 H144794 9.281 2.490 3.995 -0.0962 1.3552 -0.4473 +30057TIP3 H244795 9.354 2.526 4.123 1.6101 -1.5289 -0.5108 +30058TIP3 OH244796 8.956 5.428 21.639 -0.2233 0.0106 0.3623 +30058TIP3 H144797 8.921 5.495 21.579 -1.0659 -1.7045 -1.1703 +30058TIP3 H244798 8.904 5.437 21.718 -1.2459 0.2915 -0.3236 +30059TIP3 OH244799 3.459 8.736 1.242 -0.4637 1.0477 -0.2916 +30059TIP3 H144800 3.456 8.691 1.326 -1.9472 0.3827 -0.6778 +30059TIP3 H244801 3.521 8.808 1.256 1.4739 -0.6606 0.5440 +30060TIP3 OH244802 5.066 4.562 3.448 0.0731 -0.9647 0.3565 +30060TIP3 H144803 5.007 4.565 3.523 0.1257 -1.1286 0.4045 +30060TIP3 H244804 5.021 4.612 3.379 -0.3432 -1.5037 0.2343 +30061TIP3 OH244805 1.333 0.092 2.752 0.3634 -0.4243 0.1084 +30061TIP3 H144806 1.255 0.147 2.761 -0.2677 -1.1438 -0.7775 +30061TIP3 H244807 1.336 0.070 2.659 1.1401 -1.1142 0.2871 +30062TIP3 OH244808 5.302 7.997 21.974 0.0953 0.1596 0.2420 +30062TIP3 H144809 5.335 8.086 21.988 1.0987 -0.1967 0.2080 +30062TIP3 H244810 5.278 7.995 21.882 -2.1869 1.1045 0.7539 +30063TIP3 OH244811 10.543 8.743 1.730 0.1728 -0.1481 0.1150 +30063TIP3 H144812 10.546 8.837 1.717 -0.3876 -0.4758 -3.3385 +30063TIP3 H244813 10.458 8.726 1.771 -0.2943 0.7454 -0.4681 +30064TIP3 OH244814 11.174 0.758 1.896 -0.6667 -0.7692 -0.4335 +30064TIP3 H144815 11.131 0.681 1.860 -1.2139 -1.7217 2.0500 +30064TIP3 H244816 11.258 0.727 1.929 -0.4370 -0.0712 -0.3284 +30065TIP3 OH244817 10.545 4.945 21.006 -0.8485 0.0692 -0.3453 +30065TIP3 H144818 10.629 4.905 21.025 -0.1447 1.0050 -1.4242 +30065TIP3 H244819 10.494 4.931 21.087 0.4540 -0.1527 0.4670 +30066TIP3 OH244820 4.863 5.709 21.085 -0.7948 0.7010 0.2730 +30066TIP3 H144821 4.839 5.618 21.068 1.2196 0.0823 0.3970 +30066TIP3 H244822 4.832 5.725 21.174 -1.0424 0.0783 0.3047 +30067TIP3 OH244823 2.478 3.729 19.789 0.4270 -0.6538 0.2095 +30067TIP3 H144824 2.407 3.719 19.725 1.7930 -1.3143 -1.2432 +30067TIP3 H244825 2.467 3.654 19.848 0.4437 -1.2796 -0.5590 +30068TIP3 OH244826 8.460 9.105 19.553 -0.2229 -0.1560 -0.1050 +30068TIP3 H144827 8.381 9.089 19.501 -1.1156 -1.8034 1.6379 +30068TIP3 H244828 8.428 9.148 19.632 0.8366 0.4484 0.0131 +30069TIP3 OH244829 0.539 5.631 2.970 -0.0435 0.4906 0.0172 +30069TIP3 H144830 0.537 5.576 2.892 -1.2024 -0.5187 0.7278 +30069TIP3 H244831 0.486 5.708 2.946 -1.8358 -0.5808 0.3041 +30070TIP3 OH244832 2.001 10.679 2.018 0.4839 -0.1568 -0.0234 +30070TIP3 H144833 1.989 10.742 2.089 -0.6204 0.7144 -0.9565 +30070TIP3 H244834 1.936 10.703 1.953 0.4512 -1.9010 -0.6818 +30071TIP3 OH244835 7.211 2.622 1.045 -0.3144 -0.3155 -0.3755 +30071TIP3 H144836 7.301 2.618 1.012 -0.3057 0.6484 -0.5030 +30071TIP3 H244837 7.219 2.600 1.138 -0.1681 -1.7581 -0.7105 +30072TIP3 OH244838 11.288 1.129 0.998 0.1249 0.8313 -0.3255 +30072TIP3 H144839 11.221 1.070 1.032 1.8118 -0.1594 1.5033 +30072TIP3 H244840 11.360 1.072 0.973 0.8533 1.9540 -0.8469 +30073TIP3 OH244841 9.078 10.366 21.854 -0.3780 0.3925 -0.3415 +30073TIP3 H144842 9.094 10.449 21.899 -1.0590 0.0480 0.5603 +30073TIP3 H244843 9.026 10.390 21.777 -1.9053 0.6577 0.7233 +30074TIP3 OH244844 1.366 0.755 1.082 -0.2999 -0.1102 -0.2655 +30074TIP3 H144845 1.275 0.781 1.096 0.0447 -0.0128 2.2120 +30074TIP3 H244846 1.378 0.680 1.139 1.0993 -0.3633 -0.8605 +30075TIP3 OH244847 10.277 6.767 2.410 -0.6412 -0.5563 0.2499 +30075TIP3 H144848 10.317 6.682 2.394 0.4617 0.1615 -0.9785 +30075TIP3 H244849 10.214 6.751 2.481 -0.5691 -2.4002 -0.0623 +30076TIP3 OH244850 2.215 3.556 22.295 -0.3885 0.0523 -0.0195 +30076TIP3 H144851 2.216 3.470 22.337 2.3356 0.1663 0.2724 +30076TIP3 H244852 2.283 3.607 22.339 -1.1669 2.0132 -0.9322 +30077TIP3 OH244853 0.353 10.795 1.395 0.0011 -0.9689 -0.4323 +30077TIP3 H144854 0.428 10.758 1.347 -0.6421 -0.4612 -1.8767 +30077TIP3 H244855 0.357 10.888 1.376 0.1168 -0.6512 1.0877 +30078TIP3 OH244856 1.292 3.386 3.343 0.1558 0.0770 0.0319 +30078TIP3 H144857 1.368 3.435 3.376 -0.5144 1.8926 -0.9495 +30078TIP3 H244858 1.318 3.359 3.255 -0.2187 0.4907 -0.2131 +30079TIP3 OH244859 11.380 0.750 22.323 -0.4711 0.7973 0.4378 +30079TIP3 H144860 11.292 0.758 22.285 -0.6986 2.9188 1.2751 +30079TIP3 H244861 11.365 0.709 22.408 -0.3971 -0.5715 -0.1859 +30080TIP3 OH244862 4.203 1.769 0.508 0.4334 0.1519 -0.1402 +30080TIP3 H144863 4.234 1.836 0.447 0.7097 0.7092 0.5991 +30080TIP3 H244864 4.202 1.813 0.593 0.9083 -0.8761 0.4029 +30081TIP3 OH244865 0.580 3.419 1.361 -0.0657 0.7725 0.1302 +30081TIP3 H144866 0.557 3.499 1.409 1.5933 0.8513 0.8687 +30081TIP3 H244867 0.658 3.443 1.311 -0.3815 -0.0017 -0.7535 +30082TIP3 OH244868 7.480 1.632 19.726 0.0836 0.0141 0.2193 +30082TIP3 H144869 7.506 1.637 19.634 0.3649 0.0452 0.3012 +30082TIP3 H244870 7.468 1.723 19.752 -3.0953 -0.0231 -0.6531 +30083TIP3 OH244871 5.934 3.118 3.723 -0.0560 -0.0024 0.0712 +30083TIP3 H144872 5.922 3.098 3.815 -1.3152 0.1689 -0.0361 +30083TIP3 H244873 5.930 3.033 3.679 0.4137 -0.0701 0.1493 +30084TIP3 OH244874 7.306 6.722 1.887 -0.1428 -0.7768 0.2417 +30084TIP3 H144875 7.311 6.813 1.858 1.2797 -0.8539 0.1772 +30084TIP3 H244876 7.383 6.710 1.942 0.3104 -2.2517 -0.6605 +30085TIP3 OH244877 10.514 8.666 0.687 0.6003 -0.1091 -0.6646 +30085TIP3 H144878 10.510 8.622 0.602 0.0914 -2.9797 0.7430 +30085TIP3 H244879 10.601 8.707 0.689 1.1854 -1.2314 -1.9968 +30086TIP3 OH244880 8.416 8.327 19.748 -0.5794 0.0500 -0.0295 +30086TIP3 H144881 8.324 8.305 19.758 -0.9798 1.7778 0.5240 +30086TIP3 H244882 8.419 8.422 19.759 1.2846 0.0234 0.0484 +30087TIP3 OH244883 3.359 6.486 19.373 -0.0393 -0.3660 -0.1288 +30087TIP3 H144884 3.285 6.544 19.388 0.7984 0.4247 1.1678 +30087TIP3 H244885 3.371 6.439 19.456 0.5420 -0.9088 -0.5085 +30088TIP3 OH244886 0.951 3.400 21.323 0.1733 -0.8927 0.1080 +30088TIP3 H144887 0.859 3.391 21.346 0.0827 1.2467 0.7945 +30088TIP3 H244888 0.991 3.443 21.399 1.1315 0.7624 -1.2452 +30089TIP3 OH244889 11.331 11.164 2.941 -0.0319 0.6681 0.1962 +30089TIP3 H144890 11.288 11.089 2.899 1.0006 -0.5145 1.1678 +30089TIP3 H244891 11.414 11.173 2.894 -1.2465 2.9902 -1.7246 +30090TIP3 OH244892 4.956 6.106 0.147 0.4118 0.6285 0.4098 +30090TIP3 H144893 4.927 6.183 0.197 0.5073 -0.7323 2.7290 +30090TIP3 H244894 5.051 6.114 0.144 0.7259 -0.6672 3.1498 +30091TIP3 OH244895 6.831 7.174 0.587 -0.8709 0.6659 -0.1667 +30091TIP3 H144896 6.890 7.218 0.648 -1.1088 0.4893 0.1944 +30091TIP3 H244897 6.794 7.102 0.638 -1.6251 0.9532 -0.3046 +30092TIP3 OH244898 1.983 10.143 22.276 0.2326 0.7394 -0.5481 +30092TIP3 H144899 1.995 10.088 22.353 0.0150 1.2682 -0.1244 +30092TIP3 H244900 2.018 10.091 22.203 0.8811 0.4305 -0.0274 +30093TIP3 OH244901 10.834 5.163 1.419 0.6889 0.1471 -0.0114 +30093TIP3 H144902 10.788 5.233 1.465 0.7781 -0.3950 0.9215 +30093TIP3 H244903 10.769 5.127 1.359 0.4705 0.6425 -0.0766 +30094TIP3 OH244904 1.477 7.461 1.262 -0.0746 0.0833 0.4180 +30094TIP3 H144905 1.425 7.524 1.211 -0.1179 -0.0913 0.2441 +30094TIP3 H244906 1.414 7.395 1.290 0.3247 -1.0859 -1.2789 +30095TIP3 OH244907 2.536 2.653 21.684 -0.1134 0.1803 -0.0603 +30095TIP3 H144908 2.533 2.558 21.693 -0.6107 0.2294 0.3254 +30095TIP3 H244909 2.508 2.687 21.769 -0.0054 0.6709 -0.2125 +30096TIP3 OH244910 11.249 1.341 20.760 -0.3439 0.9223 0.7085 +30096TIP3 H144911 11.297 1.303 20.834 0.3153 1.2275 0.4472 +30096TIP3 H244912 11.307 1.410 20.727 -0.2495 0.2358 -0.6266 +30097TIP3 OH244913 5.155 5.410 1.731 0.7602 -0.1369 0.0881 +30097TIP3 H144914 5.235 5.407 1.784 1.4275 0.8811 -0.8216 +30097TIP3 H244915 5.171 5.480 1.668 -1.2160 0.7139 0.4663 +30098TIP3 OH244916 7.098 9.125 20.076 -0.1945 -0.2285 -0.0190 +30098TIP3 H144917 7.038 9.125 20.002 -0.2807 -2.0230 -0.0039 +30098TIP3 H244918 7.114 9.217 20.095 -2.3701 0.2839 -0.4808 +30099TIP3 OH244919 3.683 7.285 2.677 0.2015 0.0421 0.3482 +30099TIP3 H144920 3.765 7.291 2.726 0.8630 -0.0232 -0.7193 +30099TIP3 H244921 3.694 7.345 2.603 -0.3110 -0.6728 -0.3352 +30100TIP3 OH244922 10.308 6.049 1.090 -0.1379 -0.6935 0.2876 +30100TIP3 H144923 10.242 6.101 1.135 -0.0623 -1.6429 1.5686 +30100TIP3 H244924 10.270 5.961 1.087 0.1764 -0.8079 -0.8920 +30101TIP3 OH244925 11.273 4.017 2.465 -0.7029 0.3681 -0.7213 +30101TIP3 H144926 11.292 4.065 2.384 0.1882 1.3312 0.0146 +30101TIP3 H244927 11.228 3.938 2.437 -0.5640 0.7654 -2.1411 +30102TIP3 OH244928 2.615 1.949 0.688 -0.5542 0.0793 -0.1329 +30102TIP3 H144929 2.537 1.895 0.697 -0.5553 0.2925 1.3333 +30102TIP3 H244930 2.647 1.961 0.778 -0.8590 2.9609 -0.3170 +30103TIP3 OH244931 10.794 2.899 21.296 -0.1138 -0.5377 0.1808 +30103TIP3 H144932 10.786 2.809 21.329 -0.5841 -0.5887 -0.0666 +30103TIP3 H244933 10.862 2.894 21.229 0.3482 -0.5735 0.6517 +30104TIP3 OH244934 9.695 8.842 21.274 0.0574 0.2623 0.0587 +30104TIP3 H144935 9.685 8.758 21.318 -0.3291 -0.4561 -1.3495 +30104TIP3 H244936 9.620 8.894 21.305 -0.6239 -0.4841 -0.2938 +30105TIP3 OH244937 8.607 1.767 22.330 -0.0739 -0.8732 -0.5416 +30105TIP3 H144938 8.604 1.698 22.396 -2.7905 -0.0769 0.3333 +30105TIP3 H244939 8.663 1.834 22.369 -2.5613 0.1034 1.6964 +30106TIP3 OH244940 8.400 8.525 21.114 -0.5081 0.4511 0.0593 +30106TIP3 H144941 8.412 8.570 21.030 -0.7224 0.1886 -0.1107 +30106TIP3 H244942 8.459 8.450 21.110 1.0660 1.5647 0.9801 +30107TIP3 OH244943 11.165 8.898 22.014 0.1198 -0.0365 0.0891 +30107TIP3 H144944 11.240 8.932 21.967 -1.4768 0.7398 -2.0746 +30107TIP3 H244945 11.118 8.976 22.043 0.7875 -0.4946 2.6585 +30108TIP3 OH244946 3.699 10.310 22.154 0.0777 0.1113 -0.1475 +30108TIP3 H144947 3.641 10.336 22.226 0.4922 4.7049 -1.1670 +30108TIP3 H244948 3.786 10.307 22.194 0.1979 1.8272 -0.2208 +30109TIP3 OH244949 0.231 10.741 2.475 0.0291 0.3470 0.2939 +30109TIP3 H144950 0.297 10.687 2.431 1.7763 2.5352 0.0353 +30109TIP3 H244951 0.156 10.740 2.417 0.1050 -1.5482 0.1798 +30110TIP3 OH244952 6.608 7.658 2.196 -0.1945 0.2930 0.2189 +30110TIP3 H144953 6.605 7.563 2.194 1.8102 0.1145 2.0321 +30110TIP3 H244954 6.546 7.686 2.128 0.4491 -2.2829 -1.5499 +30111TIP3 OH244955 2.077 2.120 19.825 -0.1423 -0.0271 0.2194 +30111TIP3 H144956 2.021 2.193 19.849 -0.9525 0.3877 -2.5169 +30111TIP3 H244957 2.056 2.051 19.887 -2.5698 0.6388 0.2362 +30112TIP3 OH244958 1.299 4.260 0.627 -0.0765 0.4300 -0.2401 +30112TIP3 H144959 1.276 4.182 0.677 -1.7965 -0.6249 -2.5197 +30112TIP3 H244960 1.390 4.277 0.651 0.5582 -2.6043 -0.0402 +30113TIP3 OH244961 9.988 7.930 19.906 0.0124 -0.1745 0.2013 +30113TIP3 H144962 9.989 7.836 19.920 -0.6290 -0.1248 0.6145 +30113TIP3 H244963 9.912 7.961 19.956 -0.2211 0.4631 -0.5360 +30114TIP3 OH244964 5.429 10.211 2.891 0.0723 0.5089 0.3562 +30114TIP3 H144965 5.508 10.252 2.856 -0.6971 0.7082 -1.2676 +30114TIP3 H244966 5.372 10.200 2.814 -1.6543 0.7870 1.5410 +30115TIP3 OH244967 8.922 7.693 22.049 -0.2261 -0.1694 0.1697 +30115TIP3 H144968 8.995 7.701 22.111 1.6480 -0.0143 -1.9329 +30115TIP3 H244969 8.910 7.599 22.037 1.2339 -0.2186 -1.1887 +30116TIP3 OH244970 1.696 0.223 22.199 -0.1803 0.0256 -0.0176 +30116TIP3 H144971 1.790 0.220 22.183 -0.1622 0.7114 -0.0503 +30116TIP3 H244972 1.662 0.284 22.134 -0.5454 0.3556 0.4719 +30117TIP3 OH244973 9.801 9.909 22.311 1.3453 -0.6208 0.0929 +30117TIP3 H144974 9.848 9.865 22.240 -1.1356 -1.1498 -1.3252 +30117TIP3 H244975 9.820 9.856 22.388 1.8508 -1.6793 -0.7283 +30118TIP3 OH244976 8.726 1.972 1.430 0.6392 0.0625 0.2093 +30118TIP3 H144977 8.734 1.899 1.368 -1.3457 0.3181 -0.4015 +30118TIP3 H244978 8.671 1.938 1.500 0.9383 0.5249 0.6778 +30119TIP3 OH244979 6.560 6.611 22.311 -0.5305 0.1024 0.1411 +30119TIP3 H144980 6.623 6.628 22.241 0.1521 1.7854 1.0889 +30119TIP3 H244981 6.603 6.547 22.368 -0.6567 -0.4770 -0.4009 +30120TIP3 OH244982 6.542 3.123 2.123 0.1519 0.4623 0.0654 +30120TIP3 H144983 6.604 3.093 2.056 0.4512 -0.6909 0.8233 +30120TIP3 H244984 6.467 3.065 2.112 -0.2822 1.0376 -0.0267 +30121TIP3 OH244985 8.077 5.896 21.967 -0.1528 -0.6884 -0.7015 +30121TIP3 H144986 8.040 5.917 22.052 -2.5697 1.5171 -2.1356 +30121TIP3 H244987 8.107 5.980 21.932 0.7831 -1.5284 -2.0370 +30122TIP3 OH244988 8.381 4.655 2.339 0.3990 0.2520 -0.5029 +30122TIP3 H144989 8.380 4.598 2.416 -0.8553 -0.9040 -1.3159 +30122TIP3 H244990 8.473 4.664 2.316 0.9065 1.5306 1.7395 +30123TIP3 OH244991 6.007 2.012 0.898 0.9141 0.8996 0.3553 +30123TIP3 H144992 5.965 1.958 0.966 -0.9099 1.5073 -0.2146 +30123TIP3 H244993 6.100 2.011 0.920 0.8248 -1.6847 0.8962 +30124TIP3 OH244994 2.737 6.971 2.567 0.0025 0.2310 -0.0435 +30124TIP3 H144995 2.738 7.065 2.552 -1.1357 0.1752 -0.5364 +30124TIP3 H244996 2.702 6.961 2.655 0.6389 0.2821 0.2216 +30125TIP3 OH244997 1.489 11.483 0.632 0.4505 -0.0913 0.7955 +30125TIP3 H144998 1.402 11.491 0.671 -0.1236 0.3263 -0.5214 +30125TIP3 H244999 1.512 11.573 0.607 1.0170 -0.2859 0.6105 +30126TIP3 OH245000 6.334 9.771 21.147 -0.4035 -0.9821 0.2186 +30126TIP3 H145001 6.250 9.818 21.149 -0.4769 -1.0388 -1.0919 +30126TIP3 H245002 6.395 9.829 21.192 -1.1951 -1.0705 1.4647 +30127TIP3 OH245003 1.739 6.845 0.754 0.0826 0.4017 0.3378 +30127TIP3 H145004 1.710 6.879 0.838 -1.0039 -0.5303 0.3700 +30127TIP3 H245005 1.658 6.835 0.703 0.6274 0.1091 -0.4975 +30128TIP3 OH245006 10.536 1.203 20.209 -0.4017 -0.1360 -0.5666 +30128TIP3 H145007 10.445 1.175 20.212 0.1334 -2.0529 2.2106 +30128TIP3 H245008 10.541 1.277 20.270 0.2467 -1.6262 1.2942 +30129TIP3 OH245009 9.230 8.395 0.265 -0.3195 0.2426 -0.6677 +30129TIP3 H145010 9.183 8.464 0.312 -0.4276 0.0866 -0.5487 +30129TIP3 H245011 9.315 8.389 0.311 0.1880 1.1665 -1.4523 +30130TIP3 OH245012 8.123 2.306 1.844 0.0269 -0.1593 -0.9456 +30130TIP3 H145013 8.172 2.270 1.770 0.4314 1.5278 -1.5392 +30130TIP3 H245014 8.080 2.383 1.808 0.8254 1.1270 0.7291 +30131TIP3 OH245015 2.893 4.294 2.596 -0.2599 0.5634 -0.0280 +30131TIP3 H145016 2.826 4.362 2.587 -0.0859 0.8361 0.6985 +30131TIP3 H245017 2.844 4.212 2.600 -0.5178 0.7132 -0.1008 +30132TIP3 OH245018 6.949 10.617 20.375 -0.1425 -0.0341 -0.0042 +30132TIP3 H145019 6.899 10.553 20.324 0.3378 0.1546 -0.7277 +30132TIP3 H245020 6.909 10.615 20.461 -1.5141 0.2435 -0.6123 +30133TIP3 OH245021 10.260 7.916 20.944 0.0470 -0.1565 0.1209 +30133TIP3 H145022 10.280 7.875 21.028 1.7582 1.6258 0.6461 +30133TIP3 H245023 10.173 7.883 20.921 -0.4408 -0.7257 2.5495 +30134TIP3 OH245024 5.016 6.742 2.274 0.2051 0.4656 0.3723 +30134TIP3 H145025 5.033 6.653 2.308 -0.6316 0.5713 1.0924 +30134TIP3 H245026 5.098 6.789 2.289 0.4128 0.0196 0.6583 +30135TIP3 OH245027 5.503 7.164 3.659 -0.2276 -0.4858 -0.2287 +30135TIP3 H145028 5.499 7.081 3.612 -1.1076 -1.3083 1.2012 +30135TIP3 H245029 5.439 7.153 3.730 -0.4661 1.4840 -0.1059 +30136TIP3 OH245030 11.143 10.075 21.628 -0.0715 0.2519 0.2201 +30136TIP3 H145031 11.085 10.144 21.597 -0.5094 1.1952 2.8299 +30136TIP3 H245032 11.230 10.116 21.627 0.1518 -0.2442 -1.1701 +30137TIP3 OH245033 1.059 5.490 21.949 -0.5157 0.0166 -0.2992 +30137TIP3 H145034 0.983 5.450 21.990 -0.2184 0.4219 0.6659 +30137TIP3 H245035 1.099 5.418 21.899 -0.4346 -0.7058 0.7626 +30138TIP3 OH245036 8.112 6.580 1.846 -0.6670 0.2490 0.1799 +30138TIP3 H145037 8.097 6.645 1.915 -0.4217 -0.7373 1.1991 +30138TIP3 H245038 8.072 6.619 1.768 -0.7524 1.5001 0.8130 +30139TIP3 OH245039 7.297 5.015 0.028 -0.0861 -0.1763 0.0463 +30139TIP3 H145040 7.362 5.038 -0.039 -0.1537 -3.3513 -1.3268 +30139TIP3 H245041 7.346 5.019 0.111 1.2402 -0.2744 -0.6940 +30140TIP3 OH245042 6.348 2.649 2.256 0.9709 -0.2963 0.4810 +30140TIP3 H145043 6.382 2.560 2.244 -1.4640 -1.0494 -1.7657 +30140TIP3 H245044 6.335 2.656 2.351 -0.5003 -3.1012 0.6118 +30141TIP3 OH245045 10.046 10.635 20.821 0.2685 0.0807 0.0354 +30141TIP3 H145046 10.002 10.582 20.755 -1.5340 2.0269 -0.4442 +30141TIP3 H245047 9.991 10.628 20.898 -0.2716 1.5628 -0.1809 +30142TIP3 OH245048 1.337 3.802 1.951 -0.0659 -0.1288 -0.5658 +30142TIP3 H145049 1.319 3.811 1.857 -0.7284 0.4181 -0.3923 +30142TIP3 H245050 1.287 3.725 1.977 -4.6455 2.8090 0.4601 +30143TIP3 OH245051 3.046 6.682 2.942 -0.5109 0.0056 -0.0888 +30143TIP3 H145052 3.039 6.586 2.946 -0.7294 -0.0354 -1.1518 +30143TIP3 H245053 3.133 6.698 2.906 -0.1316 0.2411 0.8955 +30144TIP3 OH245054 4.645 4.740 3.081 -0.0945 -0.1590 0.3082 +30144TIP3 H145055 4.734 4.728 3.048 -0.2169 3.0863 -1.6072 +30144TIP3 H245056 4.614 4.821 3.040 -3.9365 -1.0755 0.9445 +30145TIP3 OH245057 4.259 5.208 2.310 0.3565 0.6527 -0.3830 +30145TIP3 H145058 4.325 5.188 2.244 -0.7098 -0.4296 -1.1460 +30145TIP3 H245059 4.188 5.250 2.262 0.7817 2.5742 0.5568 +30146TIP3 OH245060 5.751 9.101 21.144 -0.1684 -0.0319 -0.0825 +30146TIP3 H145061 5.660 9.088 21.168 -0.1222 -1.3450 -0.5126 +30146TIP3 H245062 5.748 9.133 21.053 -0.2046 -0.3108 -0.1822 +30147TIP3 OH245063 7.509 7.893 2.792 0.2143 0.1305 -0.5602 +30147TIP3 H145064 7.571 7.965 2.804 -0.1230 0.7321 -2.1616 +30147TIP3 H245065 7.563 7.820 2.761 0.4327 -0.0741 0.2674 +30148TIP3 OH245066 1.717 10.101 1.509 0.1274 0.2318 0.0932 +30148TIP3 H145067 1.687 10.060 1.590 1.5875 -0.9665 0.0761 +30148TIP3 H245068 1.794 10.152 1.534 0.1502 0.4526 -0.4067 +30149TIP3 OH245069 1.757 3.711 2.145 0.2911 -0.2316 -0.1091 +30149TIP3 H145070 1.733 3.775 2.078 1.4273 0.6825 0.3374 +30149TIP3 H245071 1.678 3.656 2.154 -0.3420 0.4516 -1.2236 +30150TIP3 OH245072 6.911 10.284 20.144 -0.0743 0.3554 0.2888 +30150TIP3 H145073 6.920 10.247 20.231 -2.5727 -2.3431 -0.4568 +30150TIP3 H245074 6.997 10.271 20.104 0.4326 -0.4867 1.5889 +30151TIP3 OH245075 9.634 1.956 2.123 0.2590 -0.0044 0.3396 +30151TIP3 H145076 9.568 1.906 2.075 -1.7548 1.2204 1.7041 +30151TIP3 H245077 9.712 1.901 2.120 -0.5181 -1.1157 -2.1022 +30152TIP3 OH245078 8.236 0.312 2.953 -0.0481 -0.2820 -1.4613 +30152TIP3 H145079 8.195 0.226 2.948 0.3104 -0.6596 0.9535 +30152TIP3 H245080 8.172 0.366 3.000 1.3059 -0.3434 0.5538 +30153TIP3 OH245081 0.306 1.399 19.065 0.1603 -0.2228 -0.5785 +30153TIP3 H145082 0.292 1.338 19.138 1.6923 -1.1008 -0.9642 +30153TIP3 H245083 0.261 1.359 18.991 -1.0433 0.4607 -0.2431 +30154TIP3 OH245084 2.868 11.190 2.095 -0.4632 -0.3993 0.5510 +30154TIP3 H145085 2.786 11.239 2.104 -0.0135 0.8089 -1.3413 +30154TIP3 H245086 2.933 11.255 2.069 0.4845 -1.7366 -0.6311 +30155TIP3 OH245087 7.433 10.687 2.389 -1.0757 0.7061 0.3100 +30155TIP3 H145088 7.378 10.665 2.315 -0.7726 2.2668 -0.4107 +30155TIP3 H245089 7.517 10.712 2.350 0.1218 -1.3741 1.3607 +30156TIP3 OH245090 0.910 10.141 1.515 -0.2751 0.2984 -0.2959 +30156TIP3 H145091 0.962 10.215 1.548 1.6079 -0.7376 -0.7801 +30156TIP3 H245092 0.920 10.145 1.420 -0.8648 -0.0889 -0.3781 +30157TIP3 OH245093 3.583 1.137 21.817 0.2461 -0.0884 0.0042 +30157TIP3 H145094 3.548 1.055 21.852 -1.2540 0.5482 0.0659 +30157TIP3 H245095 3.617 1.113 21.731 -0.3659 -0.7428 -0.0712 +30158TIP3 OH245096 0.228 3.694 0.969 0.6936 0.3122 -0.2700 +30158TIP3 H145097 0.156 3.667 1.026 0.0749 0.9461 -0.7344 +30158TIP3 H245098 0.224 3.634 0.894 0.5202 0.4694 -0.3884 +30159TIP3 OH245099 5.546 5.726 0.263 -0.3021 0.1149 -0.3858 +30159TIP3 H145100 5.559 5.791 0.194 -2.3276 -0.9913 -1.9281 +30159TIP3 H245101 5.486 5.768 0.325 -0.3336 0.2945 -0.5387 +30160TIP3 OH245102 10.595 9.142 3.016 -0.1265 -0.2067 -0.3863 +30160TIP3 H145103 10.582 9.135 2.921 0.1662 -1.5261 -0.3550 +30160TIP3 H245104 10.593 9.051 3.047 0.8582 0.1243 0.7231 +30161TIP3 OH245105 4.423 2.334 0.717 -0.1676 -0.0487 0.1498 +30161TIP3 H145106 4.429 2.306 0.809 -0.3069 -0.2975 0.0838 +30161TIP3 H245107 4.484 2.408 0.711 1.5500 -1.4416 -0.0970 +30162TIP3 OH245108 8.194 8.227 0.236 0.4605 -0.1492 -0.4825 +30162TIP3 H145109 8.222 8.278 0.311 0.6619 -0.5752 -0.2675 +30162TIP3 H245110 8.249 8.149 0.237 0.2482 -0.3108 -0.8878 +30163TIP3 OH245111 4.816 5.610 0.867 0.7499 0.4287 0.0959 +30163TIP3 H145112 4.736 5.557 0.863 0.8650 0.2566 0.0940 +30163TIP3 H245113 4.856 5.599 0.781 0.1482 1.4932 -0.3502 +30164TIP3 OH245114 8.778 0.062 2.422 -0.3482 -0.3875 -0.5338 +30164TIP3 H145115 8.870 0.090 2.427 -0.2832 -0.4294 -1.4183 +30164TIP3 H245116 8.739 0.120 2.356 -1.3954 0.7961 1.0583 +30165TIP3 OH245117 1.105 0.298 2.473 0.2644 0.4795 -0.0866 +30165TIP3 H145118 1.113 0.388 2.440 -0.5345 0.8742 0.7387 +30165TIP3 H245119 1.195 0.273 2.497 0.2601 1.8583 1.6300 +30166TIP3 OH245120 3.443 7.395 21.033 0.1286 0.0711 0.4226 +30166TIP3 H145121 3.368 7.352 20.992 0.5825 -1.9878 1.5849 +30166TIP3 H245122 3.406 7.473 21.075 -0.8865 0.4554 -1.0999 +30167TIP3 OH245123 5.791 1.487 2.199 0.2991 1.0063 -0.4055 +30167TIP3 H145124 5.831 1.446 2.123 1.6352 -1.9405 1.7156 +30167TIP3 H245125 5.865 1.520 2.250 -0.3400 0.4482 0.9297 +30168TIP3 OH245126 1.339 0.026 20.934 -0.0660 0.8052 -0.0475 +30168TIP3 H145127 1.414 0.075 20.900 0.9330 -0.9129 -0.4473 +30168TIP3 H245128 1.352 -0.063 20.901 -1.5206 0.1340 1.0881 +30169TIP3 OH245129 2.145 9.902 20.053 0.0568 -0.6584 1.0224 +30169TIP3 H145130 2.082 9.848 20.005 -0.2966 0.5151 0.1204 +30169TIP3 H245131 2.216 9.916 19.991 0.3806 -0.4952 1.4247 +30170TIP3 OH245132 10.169 8.828 1.107 0.2271 -0.2416 1.0485 +30170TIP3 H145133 10.229 8.794 1.041 -0.7517 0.0562 -0.0126 +30170TIP3 H245134 10.224 8.838 1.186 1.7926 0.8083 -0.1013 +30171TIP3 OH245135 5.989 3.979 2.493 0.2071 -0.2234 -0.2062 +30171TIP3 H145136 5.971 3.993 2.586 -0.6373 -1.2785 -0.1858 +30171TIP3 H245137 6.029 4.061 2.463 0.0029 0.3189 0.9650 +30172TIP3 OH245138 6.024 3.226 1.213 0.5040 -0.0957 0.3821 +30172TIP3 H145139 6.023 3.148 1.268 0.1066 -0.0071 0.4980 +30172TIP3 H245140 5.959 3.209 1.145 2.4396 -1.1156 -1.3363 +30173TIP3 OH245141 2.004 4.672 0.891 -0.1756 0.1306 0.0909 +30173TIP3 H145142 2.033 4.629 0.811 -1.9751 1.4153 -1.3542 +30173TIP3 H245143 2.059 4.750 0.899 0.3846 -0.2932 0.4534 +30174TIP3 OH245144 10.024 3.497 19.458 0.3561 0.7903 -0.3265 +30174TIP3 H145145 10.113 3.497 19.494 -0.1279 1.7025 0.9403 +30174TIP3 H245146 9.997 3.405 19.461 1.1584 0.5346 -0.5082 +30175TIP3 OH245147 11.268 1.408 20.056 0.5485 -0.5897 -0.0709 +30175TIP3 H145148 11.292 1.487 20.007 -0.4093 -0.7859 -0.9136 +30175TIP3 H245149 11.266 1.339 19.989 -0.5011 -0.9242 0.2822 +30176TIP3 OH245150 3.982 1.487 0.876 -0.1084 0.0902 -0.0836 +30176TIP3 H145151 3.928 1.505 0.799 -0.9287 -0.0700 0.4394 +30176TIP3 H245152 3.920 1.458 0.942 0.8866 -2.3879 -0.1583 +30177TIP3 OH245153 11.517 0.171 0.537 0.0145 0.0058 0.1901 +30177TIP3 H145154 11.584 0.133 0.592 0.4210 0.8865 0.3098 +30177TIP3 H245155 11.440 0.179 0.594 0.6516 1.5995 0.8502 +30178TIP3 OH245156 2.202 9.037 0.218 0.3612 0.2278 0.0747 +30178TIP3 H145157 2.154 9.103 0.268 -0.9344 1.6533 -2.8141 +30178TIP3 H245158 2.261 9.087 0.162 0.7186 -1.1615 -0.8551 +30179TIP3 OH245159 3.602 4.332 0.493 -0.3058 0.0466 0.1771 +30179TIP3 H145160 3.553 4.251 0.507 -0.6465 0.1789 -0.2495 +30179TIP3 H245161 3.535 4.399 0.480 -0.0316 0.0300 -1.5989 +30180TIP3 OH245162 11.214 3.674 22.117 0.4131 -0.3006 -0.6070 +30180TIP3 H145163 11.228 3.673 22.022 1.5550 0.6671 -0.4825 +30180TIP3 H245164 11.143 3.738 22.130 1.6415 1.1435 -0.7008 +30181TIP3 OH245165 7.568 0.701 20.102 0.1237 0.3520 -0.2488 +30181TIP3 H145166 7.591 0.746 20.021 0.0514 -0.7058 -0.8832 +30181TIP3 H245167 7.498 0.641 20.077 -0.2545 0.3786 0.7153 +30182TIP3 OH245168 3.503 5.801 21.180 -0.6099 0.0752 -0.1200 +30182TIP3 H145169 3.585 5.848 21.160 0.0192 -1.6052 -1.7913 +30182TIP3 H245170 3.500 5.797 21.275 0.6956 1.1153 -0.0037 +30183TIP3 OH245171 10.140 9.788 21.776 0.0503 -0.1207 0.0746 +30183TIP3 H145172 10.185 9.807 21.693 1.7817 0.1868 1.0341 +30183TIP3 H245173 10.166 9.860 21.834 -1.1159 -0.3411 0.9140 +30184TIP3 OH245174 1.998 2.913 0.202 -0.4916 -0.2607 0.4099 +30184TIP3 H145175 2.069 2.864 0.159 -0.8169 1.3148 -2.1586 +30184TIP3 H245176 2.029 2.927 0.291 1.8243 -0.8270 -0.2325 +30185TIP3 OH245177 5.351 3.046 20.794 -0.2586 -0.0607 -0.3155 +30185TIP3 H145178 5.347 2.955 20.765 -0.5570 -0.1386 -0.0421 +30185TIP3 H245179 5.444 3.070 20.786 -0.0946 -0.5439 0.0723 +30186TIP3 OH245180 2.457 7.288 4.448 0.0874 -0.3649 0.6497 +30186TIP3 H145181 2.414 7.281 4.363 -1.6278 1.9936 1.2285 +30186TIP3 H245182 2.453 7.199 4.484 0.3077 -1.2815 -1.4092 +30187TIP3 OH245183 11.289 4.873 19.177 -0.8103 -0.3738 0.2153 +30187TIP3 H145184 11.216 4.813 19.195 0.0894 -1.5697 -0.0312 +30187TIP3 H245185 11.285 4.889 19.083 -2.2681 1.6282 0.5343 +30188TIP3 OH245186 9.623 10.306 22.311 -0.2213 -0.0433 0.7965 +30188TIP3 H145187 9.620 10.278 22.220 -0.3768 2.8961 -0.2346 +30188TIP3 H245188 9.535 10.340 22.329 -0.3699 -1.1061 2.2592 +30189TIP3 OH245189 5.687 6.921 21.579 0.1418 0.0685 -0.3893 +30189TIP3 H145190 5.663 6.872 21.500 0.2804 1.0270 -1.0356 +30189TIP3 H245191 5.782 6.932 21.573 0.0193 1.0258 -0.6010 +30190TIP3 OH245192 1.069 2.693 2.832 -0.3780 -0.3232 0.1581 +30190TIP3 H145193 1.135 2.683 2.763 0.9064 -1.1833 1.4314 +30190TIP3 H245194 1.110 2.752 2.896 -0.4544 -1.5386 1.3763 +30191TIP3 OH245195 2.340 8.935 1.525 -0.4390 -0.3456 -0.0977 +30191TIP3 H145196 2.434 8.922 1.512 -0.5091 -0.7249 -0.2384 +30191TIP3 H245197 2.299 8.863 1.476 -0.7991 -0.1899 -0.0248 +30192TIP3 OH245198 2.634 3.961 21.783 -0.3746 -0.3888 -0.1522 +30192TIP3 H145199 2.587 3.914 21.852 0.3160 -1.7911 -0.6001 +30192TIP3 H245200 2.682 3.893 21.736 -2.0492 0.2241 -3.0340 +30193TIP3 OH245201 11.152 0.175 0.725 -0.3747 0.8229 -0.3571 +30193TIP3 H145202 11.157 0.081 0.744 -0.0518 1.1378 1.3302 +30193TIP3 H245203 11.241 0.208 0.741 -1.1996 1.9395 2.5296 +30194TIP3 OH245204 10.913 8.235 19.336 0.7061 0.0130 0.2029 +30194TIP3 H145205 10.843 8.189 19.383 -1.2151 -0.4483 -2.8544 +30194TIP3 H245206 10.991 8.182 19.353 -0.1866 -0.9158 1.6643 +30195TIP3 OH245207 6.092 9.935 1.880 0.0814 -0.0365 0.4192 +30195TIP3 H145208 6.013 9.882 1.885 0.5406 -0.6655 1.2617 +30195TIP3 H245209 6.154 9.881 1.830 0.0172 0.4030 -0.1378 +30196TIP3 OH245210 6.555 8.804 18.895 0.8617 -0.1817 -0.0655 +30196TIP3 H145211 6.597 8.770 18.816 -0.0825 0.1448 -0.7259 +30196TIP3 H245212 6.479 8.853 18.863 -1.0987 -2.2505 1.1715 +30197TIP3 OH245213 8.548 4.963 3.174 -0.0119 -0.1106 0.6944 +30197TIP3 H145214 8.539 5.032 3.108 1.3318 -1.1317 -0.6311 +30197TIP3 H245215 8.642 4.945 3.177 -0.2589 -1.3612 1.5541 +30198TIP3 OH245216 0.688 4.079 0.211 -0.0053 0.1466 0.2722 +30198TIP3 H145217 0.779 4.109 0.204 -0.1881 0.8495 0.7792 +30198TIP3 H245218 0.641 4.128 0.143 0.0503 -0.4682 -0.2169 +30199TIP3 OH245219 0.191 0.336 22.126 -0.2503 -0.0398 0.3398 +30199TIP3 H145220 0.255 0.324 22.056 1.0679 1.9989 1.1380 +30199TIP3 H245221 0.110 0.358 22.080 -0.2464 -1.8545 -0.6401 +30200TIP3 OH245222 2.075 6.241 3.654 -1.0468 0.6207 -0.0127 +30200TIP3 H145223 2.146 6.295 3.619 0.0793 -0.1031 1.0551 +30200TIP3 H245224 2.091 6.154 3.619 -0.6592 0.1799 1.2001 +30201TIP3 OH245225 9.594 5.388 0.464 0.0483 -0.2496 0.3367 +30201TIP3 H145226 9.617 5.477 0.489 -0.3346 -0.4378 1.3839 +30201TIP3 H245227 9.535 5.399 0.389 0.0488 0.3737 0.4252 +30202TIP3 OH245228 10.048 7.288 22.430 1.0263 -0.6625 0.1334 +30202TIP3 H145229 9.984 7.238 22.481 -0.5403 -1.0281 -1.9973 +30202TIP3 H245230 10.093 7.342 22.494 -0.4106 -1.4734 1.9490 +30203TIP3 OH245231 10.871 9.081 1.436 -0.1824 -0.1259 -0.0857 +30203TIP3 H145232 10.902 9.144 1.371 -0.3713 0.6904 0.5960 +30203TIP3 H245233 10.950 9.056 1.485 -0.3936 1.0700 0.8977 +30204TIP3 OH245234 4.406 2.659 2.613 0.1273 0.2812 0.4380 +30204TIP3 H145235 4.318 2.679 2.581 -0.6415 -1.6334 1.2191 +30204TIP3 H245236 4.428 2.575 2.572 0.6210 -0.3988 2.0197 +30205TIP3 OH245237 6.041 4.237 1.316 -0.0782 0.0243 0.0500 +30205TIP3 H145238 6.001 4.156 1.348 -0.4756 -1.5647 -3.9000 +30205TIP3 H245239 6.105 4.261 1.384 -2.5058 -1.4140 3.1142 +30206TIP3 OH245240 6.792 9.991 1.213 0.3556 -0.1438 -0.5189 +30206TIP3 H145241 6.834 10.077 1.206 1.2265 -0.5820 -0.7920 +30206TIP3 H245242 6.853 9.931 1.171 -0.3706 -0.8641 -0.5677 +30207TIP3 OH245243 7.048 8.560 0.155 0.1612 -0.9240 0.1538 +30207TIP3 H145244 7.140 8.562 0.178 0.3327 0.1879 -0.5346 +30207TIP3 H245245 7.026 8.467 0.148 0.4125 -1.3191 3.3743 +30208TIP3 OH245246 2.945 3.980 19.887 0.0009 0.1563 -0.0690 +30208TIP3 H145247 2.872 3.918 19.882 -1.3525 1.6952 -0.2823 +30208TIP3 H245248 2.930 4.027 19.969 1.7365 -0.6137 0.7419 +30209TIP3 OH245249 0.563 7.038 0.947 -0.7611 0.1545 -0.1036 +30209TIP3 H145250 0.606 7.081 1.021 0.4899 0.6034 -1.0690 +30209TIP3 H245251 0.503 7.104 0.912 -0.7303 0.2297 -0.0143 +30210TIP3 OH245252 10.255 0.960 2.069 -0.6749 0.5652 -0.4750 +30210TIP3 H145253 10.251 0.886 2.130 -0.2219 1.0576 0.1647 +30210TIP3 H245254 10.312 1.023 2.112 -0.9289 1.2241 -1.0883 +30211TIP3 OH245255 7.031 8.989 20.565 -0.3979 -0.2783 0.3732 +30211TIP3 H145256 6.980 8.915 20.532 0.0443 -0.2784 -0.3385 +30211TIP3 H245257 7.021 9.056 20.498 3.3514 -1.4557 -1.6586 +30212TIP3 OH245258 5.252 2.695 0.653 -0.4114 -0.2701 -0.2360 +30212TIP3 H145259 5.251 2.706 0.557 -1.6726 -0.2578 -0.2356 +30212TIP3 H245260 5.235 2.602 0.667 0.1265 -0.3386 -0.0234 +30213TIP3 OH245261 10.192 3.514 22.038 0.4561 -0.0519 0.5525 +30213TIP3 H145262 10.126 3.461 22.084 1.2046 -1.9223 -0.3958 +30213TIP3 H245263 10.236 3.563 22.107 0.4668 -1.5469 1.6700 +30214TIP3 OH245264 10.586 7.615 20.766 -0.1304 0.4682 -0.4057 +30214TIP3 H145265 10.650 7.618 20.837 -1.1934 -1.0283 0.6669 +30214TIP3 H245266 10.634 7.576 20.692 -0.2348 -2.6112 0.9854 +30215TIP3 OH245267 5.865 10.064 1.619 -0.0137 0.9043 0.1688 +30215TIP3 H145268 5.790 10.031 1.668 0.6499 -1.8559 -0.5321 +30215TIP3 H245269 5.844 10.044 1.528 2.6219 -2.6096 0.1176 +30216TIP3 OH245270 9.859 7.740 20.170 -0.5791 0.1424 -0.1779 +30216TIP3 H145271 9.773 7.700 20.159 -1.1907 1.7097 -1.4954 +30216TIP3 H245272 9.842 7.834 20.170 1.1542 0.4853 -0.6375 +30217TIP3 OH245273 0.609 7.934 21.007 -0.0964 -0.1073 0.0456 +30217TIP3 H145274 0.696 7.951 20.970 -0.5256 1.8360 -0.1397 +30217TIP3 H245275 0.627 7.889 21.090 1.2230 2.3678 1.1910 +30218TIP3 OH245276 0.682 8.844 22.358 -0.1329 -0.9458 0.2155 +30218TIP3 H145277 0.777 8.860 22.355 -0.0042 -1.4470 1.1611 +30218TIP3 H245278 0.669 8.766 22.305 -0.4286 0.7090 -2.3108 +30219TIP3 OH245279 2.098 6.789 19.869 0.0725 -0.8626 -0.1548 +30219TIP3 H145280 2.005 6.796 19.848 -0.0025 -1.0399 0.1093 +30219TIP3 H245281 2.103 6.814 19.962 0.2087 -1.3862 -0.0175 +30220TIP3 OH245282 7.636 0.783 20.842 -0.1710 0.0132 0.2613 +30220TIP3 H145283 7.657 0.810 20.752 -0.7968 1.4431 0.5148 +30220TIP3 H245284 7.634 0.865 20.891 -1.9270 -0.5054 1.1420 +30221TIP3 OH245285 5.717 1.258 1.885 0.6622 0.3348 -0.2484 +30221TIP3 H145286 5.629 1.228 1.909 0.8893 -0.3032 -0.2055 +30221TIP3 H245287 5.754 1.186 1.833 1.2224 0.5282 -0.1248 +30222TIP3 OH245288 3.462 8.359 1.650 0.3812 0.0871 0.2526 +30222TIP3 H145289 3.543 8.318 1.681 1.9941 1.7688 -1.4627 +30222TIP3 H245290 3.457 8.335 1.557 -0.7143 0.5693 0.1760 +30223TIP3 OH245291 0.821 5.261 3.187 0.5562 -0.5680 0.1258 +30223TIP3 H145292 0.856 5.313 3.114 0.3942 0.1225 0.5323 +30223TIP3 H245293 0.868 5.293 3.264 0.9148 -1.4771 0.2918 +30224TIP3 OH245294 9.018 11.509 3.102 -0.5997 0.4153 -0.6815 +30224TIP3 H145295 9.066 11.591 3.090 1.4827 -0.7191 -0.6791 +30224TIP3 H245296 9.052 11.452 3.033 -0.9258 -0.8819 0.2037 +30225TIP3 OH245297 4.697 6.794 0.882 -0.1715 0.1084 -0.0885 +30225TIP3 H145298 4.602 6.800 0.882 -0.1787 1.6989 2.8975 +30225TIP3 H245299 4.726 6.868 0.935 2.6546 -1.1722 0.3291 +30226TIP3 OH245300 0.096 0.040 2.135 -0.2198 -0.0174 0.2051 +30226TIP3 H145301 0.151 -0.009 2.196 -0.9127 1.0881 1.7707 +30226TIP3 H245302 0.041 0.096 2.191 0.3954 2.4101 -1.4489 +30227TIP3 OH245303 11.341 11.502 2.174 -0.2703 -0.2343 0.3218 +30227TIP3 H145304 11.398 11.467 2.242 -0.7283 0.4082 1.0521 +30227TIP3 H245305 11.269 11.543 2.222 -2.3539 -2.5908 -0.5428 +30228TIP3 OH245306 4.154 5.738 1.176 -0.1161 0.4505 0.3615 +30228TIP3 H145307 4.108 5.822 1.173 -0.0761 0.4434 -0.4303 +30228TIP3 H245308 4.113 5.686 1.108 -0.3652 -0.3027 1.0673 +30229TIP3 OH245309 11.036 2.788 1.952 -0.1785 0.5302 -0.6810 +30229TIP3 H145310 11.011 2.767 1.863 0.6182 0.3697 -0.8791 +30229TIP3 H245311 10.962 2.759 2.006 0.1878 -1.3502 -1.1004 +30230TIP3 OH245312 9.076 2.041 1.283 -0.0230 0.0324 0.0267 +30230TIP3 H145313 9.023 2.044 1.362 -0.6186 -1.3196 -0.2846 +30230TIP3 H245314 9.109 2.130 1.272 -1.1456 0.5885 0.9715 +30231TIP3 OH245315 4.114 8.952 0.924 -0.3249 -0.0596 -0.2949 +30231TIP3 H145316 4.069 8.894 0.863 -1.0093 1.2128 -1.0278 +30231TIP3 H245317 4.107 9.039 0.885 -1.6984 0.9892 2.0382 +30232TIP3 OH245318 0.353 8.528 1.634 0.1064 0.1801 -0.2977 +30232TIP3 H145319 0.285 8.467 1.661 0.6475 -0.5775 -0.6068 +30232TIP3 H245320 0.425 8.472 1.604 0.1867 0.9689 -1.6530 +30233TIP3 OH245321 6.256 7.459 3.291 -0.1364 0.4930 0.5972 +30233TIP3 H145322 6.170 7.430 3.262 -0.4915 0.6343 1.4781 +30233TIP3 H245323 6.317 7.424 3.226 -0.8136 0.0226 0.2073 +30234TIP3 OH245324 7.656 2.724 3.942 0.3109 -0.3169 0.1591 +30234TIP3 H145325 7.666 2.659 4.012 2.5721 -0.9738 -0.6873 +30234TIP3 H245326 7.744 2.756 3.925 -0.5843 2.1337 -0.3009 +30235TIP3 OH245327 2.252 5.444 0.439 -0.2515 0.4637 0.2237 +30235TIP3 H145328 2.258 5.508 0.368 -0.8176 0.0744 -0.1937 +30235TIP3 H245329 2.162 5.412 0.434 -0.1142 -0.0216 0.7266 +30236TIP3 OH245330 6.836 11.341 0.283 0.1708 -0.6091 0.1979 +30236TIP3 H145331 6.773 11.409 0.307 0.5399 0.1535 -0.9249 +30236TIP3 H245332 6.804 11.307 0.200 0.2561 -1.4863 0.5180 +30237TIP3 OH245333 2.306 3.232 0.991 -0.2491 0.2124 0.5932 +30237TIP3 H145334 2.353 3.311 1.017 -1.5571 1.5496 -0.9206 +30237TIP3 H245335 2.216 3.261 0.974 -0.8656 -1.6713 0.3603 +30238TIP3 OH245336 5.955 5.735 20.731 0.2499 -0.2700 -0.3004 +30238TIP3 H145337 5.951 5.682 20.811 -1.2401 0.1464 -0.0715 +30238TIP3 H245338 5.865 5.766 20.718 0.2184 -1.0700 -2.6481 +30239TIP3 OH245339 10.429 6.344 20.430 0.0909 0.1548 -0.2343 +30239TIP3 H145340 10.448 6.385 20.345 0.7422 1.3512 0.4573 +30239TIP3 H245341 10.510 6.356 20.480 0.2280 -1.8306 0.0824 +30240TIP3 OH245342 6.894 5.312 20.345 -0.4121 -1.1577 -0.6090 +30240TIP3 H145343 6.809 5.356 20.345 -0.5932 -1.5099 -0.7116 +30240TIP3 H245344 6.882 5.235 20.290 -0.4699 -2.0740 0.6467 +30241TIP3 OH245345 0.604 7.744 1.321 -0.1614 0.4825 -0.0685 +30241TIP3 H145346 0.639 7.719 1.236 -0.2974 -1.0449 0.2964 +30241TIP3 H245347 0.680 7.776 1.370 -0.1801 1.9210 -0.9210 +30242TIP3 OH245348 7.392 7.625 2.350 0.2357 0.4356 -0.4016 +30242TIP3 H145349 7.411 7.667 2.433 -0.6821 1.8838 -0.8930 +30242TIP3 H245350 7.466 7.647 2.294 1.1904 -1.1023 0.1779 +30243TIP3 OH245351 2.772 6.225 20.233 -0.1809 -0.0701 -0.6144 +30243TIP3 H145352 2.751 6.317 20.251 -0.4632 0.0486 -1.4789 +30243TIP3 H245353 2.862 6.227 20.202 -0.6429 0.1214 -2.0248 +30244TIP3 OH245354 11.227 11.115 21.066 0.0879 -0.1060 0.2535 +30244TIP3 H145355 11.181 11.075 21.139 -0.5795 -0.1265 -0.1665 +30244TIP3 H245356 11.233 11.046 21.000 0.0257 0.1201 0.0080 +30245TIP3 OH245357 8.442 8.996 22.235 0.1695 -0.0533 -0.3921 +30245TIP3 H145358 8.505 9.069 22.237 -0.1045 0.2177 -1.1741 +30245TIP3 H245359 8.362 9.035 22.200 -0.1725 -0.5990 -0.2227 +30246TIP3 OH245360 1.718 9.439 2.556 -0.1832 -0.1472 0.3480 +30246TIP3 H145361 1.801 9.431 2.509 0.2402 1.8730 0.6458 +30246TIP3 H245362 1.743 9.451 2.648 -0.8278 -0.0904 0.5224 +30247TIP3 OH245363 5.241 10.989 1.875 0.3733 -0.1808 -0.2765 +30247TIP3 H145364 5.258 11.065 1.819 -0.1536 -0.9517 -1.5044 +30247TIP3 H245365 5.202 11.027 1.954 -0.2563 0.7954 -1.0349 +30248TIP3 OH245366 4.561 8.090 0.379 0.2946 -0.3966 -0.3803 +30248TIP3 H145367 4.505 8.155 0.421 -0.2217 -0.1812 -1.3736 +30248TIP3 H245368 4.647 8.133 0.373 -0.6164 1.3263 -3.3665 +30249TIP3 OH245369 6.173 2.793 20.016 0.0957 0.2623 -0.9817 +30249TIP3 H145370 6.123 2.785 20.097 1.6922 3.5240 0.5471 +30249TIP3 H245371 6.255 2.746 20.034 0.2937 0.6624 -0.8192 +30250TIP3 OH245372 4.954 8.383 20.557 0.4319 -0.2518 0.0676 +30250TIP3 H145373 4.930 8.305 20.506 0.2246 -0.1487 0.0073 +30250TIP3 H245374 4.951 8.454 20.493 1.3492 -0.3075 -0.0465 +30251TIP3 OH245375 8.970 8.797 20.568 -0.4659 -0.0015 -0.1183 +30251TIP3 H145376 8.995 8.873 20.516 1.0931 -0.2723 0.1820 +30251TIP3 H245377 9.008 8.814 20.654 -1.4057 -0.4352 0.3980 +30252TIP3 OH245378 6.462 8.337 22.015 -0.0899 -0.3058 0.0228 +30252TIP3 H145379 6.551 8.302 22.006 -0.2784 -1.1319 1.1379 +30252TIP3 H245380 6.460 8.412 21.956 1.4632 -0.0676 0.2236 +30253TIP3 OH245381 3.392 8.555 0.454 0.0294 -0.0670 -0.0503 +30253TIP3 H145382 3.423 8.642 0.428 0.3256 -0.1579 -0.0043 +30253TIP3 H245383 3.433 8.496 0.390 -0.6863 -0.1094 -0.4834 +30254TIP3 OH245384 6.574 6.114 3.243 0.4600 -0.3179 -0.3540 +30254TIP3 H145385 6.629 6.182 3.205 0.6046 -1.2795 -1.9106 +30254TIP3 H245386 6.582 6.039 3.185 -0.4068 -1.3947 0.8287 +30255TIP3 OH245387 3.285 9.535 3.267 -0.6314 -0.1718 -0.0797 +30255TIP3 H145388 3.372 9.541 3.306 -1.2977 -0.4118 1.5456 +30255TIP3 H245389 3.263 9.441 3.272 -1.8099 0.1365 1.5499 +30256TIP3 OH245390 9.802 3.569 21.118 -0.0556 -0.4948 0.3455 +30256TIP3 H145391 9.883 3.531 21.081 0.4319 0.3305 0.5464 +30256TIP3 H245392 9.826 3.658 21.142 -1.1556 -0.1013 0.0208 +30257TIP3 OH245393 1.400 6.133 3.448 -0.0151 0.2954 0.1186 +30257TIP3 H145394 1.484 6.127 3.494 -0.1631 -1.2485 0.2437 +30257TIP3 H245395 1.340 6.078 3.500 -1.0357 1.1471 -0.1171 +30258TIP3 OH245396 2.185 8.408 1.438 0.8400 0.4751 -0.3082 +30258TIP3 H145397 2.101 8.379 1.402 0.4535 0.6969 0.3973 +30258TIP3 H245398 2.249 8.346 1.404 -0.0377 -1.7082 1.7253 +30259TIP3 OH245399 4.606 4.606 1.603 0.4429 -0.5129 0.0680 +30259TIP3 H145400 4.584 4.671 1.670 0.3966 1.2082 -1.5169 +30259TIP3 H245401 4.685 4.641 1.561 0.8014 -1.8428 -0.4271 +30260TIP3 OH245402 1.408 9.019 21.570 0.1680 0.5279 0.0810 +30260TIP3 H145403 1.446 9.098 21.530 0.0588 1.9093 2.5550 +30260TIP3 H245404 1.329 9.049 21.613 -0.0973 -1.0347 0.7586 +30261TIP3 OH245405 5.639 11.473 0.225 0.0087 -0.5196 0.1943 +30261TIP3 H145406 5.627 11.488 0.319 -1.1044 1.0137 -0.1444 +30261TIP3 H245407 5.562 11.423 0.199 -0.9296 1.1038 -0.2888 +30262TIP3 OH245408 10.254 5.646 20.896 0.4332 0.0331 -0.7616 +30262TIP3 H145409 10.173 5.684 20.864 -1.1898 -1.8735 0.7910 +30262TIP3 H245410 10.290 5.712 20.955 0.4889 1.2379 -2.1056 +30263TIP3 OH245411 11.542 4.032 22.400 -0.3765 0.1181 0.4551 +30263TIP3 H145412 11.461 4.004 22.357 -1.1191 0.9264 1.2862 +30263TIP3 H245413 11.548 4.125 22.380 -0.4774 0.4021 1.6872 +30264TIP3 OH245414 0.760 7.394 21.776 0.1061 0.0375 0.3620 +30264TIP3 H145415 0.762 7.449 21.854 1.6796 -0.8563 1.0170 +30264TIP3 H245416 0.844 7.348 21.777 0.1877 0.0184 -1.8955 +30265TIP3 OH245417 11.235 8.738 20.860 0.8378 0.0110 -0.1560 +30265TIP3 H145418 11.264 8.660 20.907 1.4532 -0.7053 -1.6541 +30265TIP3 H245419 11.311 8.766 20.810 0.3826 1.1008 -0.2692 +30266TIP3 OH245420 3.979 7.344 0.622 -0.2877 -0.3926 0.6008 +30266TIP3 H145421 4.010 7.402 0.553 -2.0785 0.9829 0.8794 +30266TIP3 H245422 4.043 7.356 0.693 -0.4909 1.0885 0.5686 +30267TIP3 OH245423 2.221 2.900 2.218 -0.4393 -0.2102 -0.4475 +30267TIP3 H145424 2.127 2.890 2.202 -0.3977 -1.8324 0.0871 +30267TIP3 H245425 2.246 2.977 2.168 -1.6851 -0.8861 -2.2295 +30268TIP3 OH245426 5.962 7.409 20.226 0.0189 -0.0811 0.0808 +30268TIP3 H145427 6.018 7.422 20.302 0.9060 -1.4226 -0.3143 +30268TIP3 H245428 5.944 7.315 20.224 -1.4449 0.1839 -0.3689 +30269TIP3 OH245429 4.903 8.891 21.370 -0.5336 -0.2464 -0.3930 +30269TIP3 H145430 4.807 8.886 21.376 -0.5617 -0.1759 -0.7882 +30269TIP3 H245431 4.924 8.977 21.407 -0.5562 -0.5704 0.4054 +30270TIP3 OH245432 2.623 4.485 1.923 0.2225 0.4122 -0.0865 +30270TIP3 H145433 2.535 4.457 1.947 -0.3070 3.4145 2.0567 +30270TIP3 H245434 2.610 4.550 1.854 0.6093 1.4903 0.8173 +30271TIP3 OH245435 8.762 0.613 22.108 -0.4260 -0.1513 -0.6108 +30271TIP3 H145436 8.847 0.584 22.141 -0.0223 1.0084 -0.5853 +30271TIP3 H245437 8.744 0.555 22.034 1.0046 0.3972 -1.4340 +30272TIP3 OH245438 10.760 5.254 2.686 0.1303 0.3268 -0.8423 +30272TIP3 H145439 10.853 5.273 2.679 0.8552 -0.9970 3.0926 +30272TIP3 H245440 10.719 5.340 2.696 1.0780 0.8153 -1.0726 +30273TIP3 OH245441 4.456 1.553 1.772 0.3828 0.4238 0.1750 +30273TIP3 H145442 4.450 1.567 1.866 -0.5465 0.4201 0.1218 +30273TIP3 H245443 4.526 1.488 1.762 -2.0217 -2.5669 1.1849 +30274TIP3 OH245444 3.048 6.063 21.252 0.3561 -0.1207 0.4859 +30274TIP3 H145445 3.034 6.149 21.211 1.1103 -0.6221 -0.8800 +30274TIP3 H245446 3.020 6.000 21.186 2.6461 -0.9816 0.2256 +30275TIP3 OH245447 0.856 2.767 3.337 -0.6726 -0.6692 0.0921 +30275TIP3 H145448 0.884 2.730 3.253 -0.9978 -1.7064 0.4197 +30275TIP3 H245449 0.935 2.808 3.372 -0.9908 1.5750 -1.5991 +30276TIP3 OH245450 9.421 2.319 19.728 0.7336 -0.0125 0.3143 +30276TIP3 H145451 9.473 2.400 19.722 0.3993 0.1734 -0.0880 +30276TIP3 H245452 9.342 2.337 19.677 -0.0608 -0.0409 1.4930 +30277TIP3 OH245453 3.548 7.981 3.856 -0.5424 -0.5284 0.2766 +30277TIP3 H145454 3.474 8.014 3.805 -0.2916 -2.4928 -1.4850 +30277TIP3 H245455 3.508 7.938 3.931 -1.1427 -0.8156 -0.2000 +30278TIP3 OH245456 10.696 4.072 19.931 -0.1922 0.3506 0.5260 +30278TIP3 H145457 10.716 3.995 19.985 0.7262 1.0696 1.2360 +30278TIP3 H245458 10.769 4.131 19.945 -0.5958 1.1227 -0.4837 +30279TIP3 OH245459 11.244 6.515 0.708 -0.3323 -0.2139 0.0107 +30279TIP3 H145460 11.278 6.437 0.664 -2.4014 -0.7248 -0.8076 +30279TIP3 H245461 11.314 6.580 0.700 0.8027 -1.4841 -0.7314 +30280TIP3 OH245462 0.655 3.588 21.652 -0.2176 0.0417 -0.3047 +30280TIP3 H145463 0.732 3.643 21.667 0.2099 -0.7803 0.6227 +30280TIP3 H245464 0.615 3.623 21.573 0.7213 0.9193 -0.4018 +30281TIP3 OH245465 10.906 7.054 19.471 -0.2217 0.5183 -0.5398 +30281TIP3 H145466 10.839 6.986 19.478 1.3457 -0.9694 0.9265 +30281TIP3 H245467 10.861 7.135 19.497 -1.4246 -0.4352 0.4468 +30282TIP3 OH245468 3.891 4.784 3.500 0.0716 0.1157 0.6348 +30282TIP3 H145469 3.883 4.695 3.535 -2.5476 0.2045 0.4506 +30282TIP3 H245470 3.810 4.797 3.450 2.0167 1.3182 -2.4721 +30283TIP3 OH245471 7.873 8.824 21.780 -0.3294 -0.7791 0.1122 +30283TIP3 H145472 7.883 8.734 21.750 0.4648 -1.0495 1.1441 +30283TIP3 H245473 7.962 8.854 21.797 -0.6444 -0.0705 0.5651 +30284TIP3 OH245474 3.693 3.492 2.169 0.5452 0.0043 -0.0222 +30284TIP3 H145475 3.722 3.551 2.099 1.4252 -1.3340 -0.8484 +30284TIP3 H245476 3.746 3.517 2.245 -1.2714 2.2806 0.6036 +30285TIP3 OH245477 10.953 7.118 0.693 -0.2725 -0.5061 0.3487 +30285TIP3 H145478 11.029 7.165 0.728 -0.6136 -1.2206 2.1712 +30285TIP3 H245479 10.985 7.029 0.677 -1.0188 -1.2045 2.4736 +30286TIP3 OH245480 11.166 6.962 1.418 0.5265 0.1032 -0.3945 +30286TIP3 H145481 11.103 7.029 1.388 2.1193 1.3565 -1.0865 +30286TIP3 H245482 11.178 6.906 1.341 -0.9514 -1.1705 0.2415 +30287TIP3 OH245483 4.264 3.118 3.497 -0.3297 0.4466 0.2023 +30287TIP3 H145484 4.185 3.067 3.511 -0.7166 1.3861 1.6417 +30287TIP3 H245485 4.244 3.174 3.421 0.1358 -1.5054 -1.4488 +30288TIP3 OH245486 5.307 2.182 3.560 -0.8164 0.7768 -0.0221 +30288TIP3 H145487 5.345 2.113 3.615 -0.4749 0.1848 -0.9699 +30288TIP3 H245488 5.236 2.217 3.612 -0.6834 0.0332 0.6875 +30289TIP3 OH245489 8.083 0.852 0.182 0.1510 0.5942 -0.1131 +30289TIP3 H145490 8.081 0.834 0.088 -2.5204 0.8756 -0.1835 +30289TIP3 H245491 8.100 0.767 0.222 2.6758 0.6941 -0.8277 +30290TIP3 OH245492 10.972 10.321 21.590 -0.7098 0.3214 -0.1270 +30290TIP3 H145493 10.897 10.379 21.578 -0.4528 0.3756 -1.6417 +30290TIP3 H245494 11.036 10.374 21.638 -1.1515 0.7057 0.0418 +30291TIP3 OH245495 10.355 9.236 3.758 -0.1240 0.7343 -0.6953 +30291TIP3 H145496 10.419 9.171 3.786 -2.2424 -1.3842 -0.4417 +30291TIP3 H245497 10.403 9.319 3.759 1.6927 -0.1381 2.8934 +30292TIP3 OH245498 1.768 5.244 0.394 -1.1946 0.0634 0.3097 +30292TIP3 H145499 1.684 5.275 0.427 -0.3900 0.9475 1.6484 +30292TIP3 H245500 1.781 5.159 0.437 -1.5823 -0.2800 -0.2374 +30293TIP3 OH245501 0.089 2.270 0.171 0.4711 -0.1631 0.0492 +30293TIP3 H145502 0.180 2.250 0.146 0.2883 -2.4558 0.9954 +30293TIP3 H245503 0.037 2.205 0.124 -0.7932 1.4540 -0.8927 +30294TIP3 OH245504 3.066 11.421 0.719 -0.4426 -0.8236 -0.0224 +30294TIP3 H145505 3.070 11.513 0.744 0.4716 -0.6104 -0.8836 +30294TIP3 H245506 3.156 11.391 0.725 -0.2529 -0.8926 -2.4585 +30295TIP3 OH245507 4.585 7.775 0.455 0.3227 0.4947 -0.2159 +30295TIP3 H145508 4.496 7.810 0.457 0.4262 0.7526 0.3132 +30295TIP3 H245509 4.634 7.839 0.404 0.2237 0.4050 -0.4221 +30296TIP3 OH245510 10.152 10.793 0.878 -0.0740 0.7088 0.6708 +30296TIP3 H145511 10.065 10.827 0.853 -0.1925 0.1277 0.2592 +30296TIP3 H245512 10.173 10.731 0.809 -0.7052 -1.5014 2.3662 +30297TIP3 OH245513 -0.008 5.982 2.248 0.0645 -0.5903 0.2007 +30297TIP3 H145514 0.037 5.944 2.323 -0.9736 -0.4679 0.9150 +30297TIP3 H245515 -0.020 5.910 2.187 -3.1345 -1.9164 2.1136 +30298TIP3 OH245516 2.052 11.589 2.191 -0.2055 0.0298 0.4272 +30298TIP3 H145517 1.981 11.525 2.195 -1.3592 0.9475 -2.6552 +30298TIP3 H245518 2.050 11.622 2.101 2.7695 1.6898 0.8330 +30299TIP3 OH245519 5.486 0.861 2.612 -0.1075 0.6419 0.1845 +30299TIP3 H145520 5.392 0.857 2.596 -0.3265 0.7833 1.3359 +30299TIP3 H245521 5.503 0.791 2.675 0.4736 0.9331 0.3572 +30300TIP3 OH245522 4.654 10.945 21.630 -0.3610 0.9644 0.0416 +30300TIP3 H145523 4.687 10.910 21.713 0.4369 -0.2249 -0.7257 +30300TIP3 H245524 4.731 10.945 21.573 -0.9946 1.3202 -0.8271 +30301TIP3 OH245525 9.789 0.912 2.656 0.1275 0.0043 0.0125 +30301TIP3 H145526 9.696 0.921 2.636 0.6675 -0.1586 -3.0596 +30301TIP3 H245527 9.800 0.958 2.739 -2.4150 1.4121 -0.3232 +30302TIP3 OH245528 11.566 8.755 2.474 -0.1342 0.7581 0.2351 +30302TIP3 H145529 11.558 8.712 2.559 1.0234 1.4833 0.7367 +30302TIP3 H245530 11.573 8.683 2.411 1.2779 0.1721 1.0058 +30303TIP3 OH245531 6.069 9.674 3.102 0.5341 -0.0601 -0.1155 +30303TIP3 H145532 6.004 9.604 3.105 0.8837 -0.3413 1.3343 +30303TIP3 H245533 6.018 9.752 3.077 0.0130 -0.6634 -0.9898 +30304TIP3 OH245534 1.328 1.931 0.762 0.0959 -0.4298 0.1275 +30304TIP3 H145535 1.337 2.026 0.764 1.7268 -0.5394 -0.4904 +30304TIP3 H245536 1.405 1.898 0.808 -0.5515 -1.4644 0.5195 +30305TIP3 OH245537 10.272 1.915 3.567 -0.4795 -0.1911 0.5546 +30305TIP3 H145538 10.324 1.971 3.624 -1.5568 1.6559 -0.1776 +30305TIP3 H245539 10.186 1.911 3.609 -1.8790 2.7212 -1.6871 +30306TIP3 OH245540 3.671 5.065 2.418 0.0087 -0.2276 -0.2908 +30306TIP3 H145541 3.693 5.146 2.464 -0.1635 -0.9326 1.0950 +30306TIP3 H245542 3.756 5.024 2.400 0.0479 -0.2913 0.0425 +30307TIP3 OH245543 9.466 2.514 22.362 0.1696 -0.2605 -0.3736 +30307TIP3 H145544 9.534 2.469 22.412 -0.0308 -1.2358 -0.9478 +30307TIP3 H245545 9.511 2.588 22.321 0.3580 0.4963 1.1356 +30308TIP3 OH245546 6.068 4.488 20.150 -0.0208 0.1982 -0.1814 +30308TIP3 H145547 6.135 4.551 20.122 0.0453 -0.5164 -1.7210 +30308TIP3 H245548 6.076 4.415 20.089 -0.8962 -0.7953 0.8310 +30309TIP3 OH245549 9.269 6.526 1.697 0.4305 0.4127 0.4645 +30309TIP3 H145550 9.357 6.495 1.714 0.6007 -0.1027 -1.1783 +30309TIP3 H245551 9.245 6.486 1.613 -1.8665 -0.5229 1.4836 +30310TIP3 OH245552 8.897 8.224 1.602 0.7284 0.0771 0.6023 +30310TIP3 H145553 8.895 8.129 1.586 1.0874 0.0331 0.8003 +30310TIP3 H245554 8.813 8.255 1.571 1.1054 -0.1145 -0.6505 +30311TIP3 OH245555 0.171 8.535 1.307 -0.0911 0.5721 -0.1075 +30311TIP3 H145556 0.163 8.468 1.375 0.0678 -1.3143 -1.8487 +30311TIP3 H245557 0.256 8.516 1.266 0.2793 2.3065 -0.1991 +30312TIP3 OH245558 1.812 2.296 18.988 0.1553 -0.2400 0.8561 +30312TIP3 H145559 1.816 2.209 18.948 1.2968 0.8407 -1.6221 +30312TIP3 H245560 1.903 2.325 18.989 -0.4478 1.9637 -0.9729 +30313TIP3 OH245561 2.822 9.918 0.169 -0.1371 0.4196 0.0673 +30313TIP3 H145562 2.909 9.892 0.201 -0.0214 0.6568 -0.0521 +30313TIP3 H245563 2.761 9.883 0.233 0.1451 1.8720 1.1706 +30314TIP3 OH245564 10.597 10.369 0.668 0.1659 -0.2248 0.3423 +30314TIP3 H145565 10.664 10.438 0.674 1.1044 -1.0611 -0.3042 +30314TIP3 H245566 10.629 10.300 0.726 0.6250 -1.2372 -1.0857 +30315TIP3 OH245567 9.777 1.599 3.795 -0.3795 0.6146 0.3713 +30315TIP3 H145568 9.867 1.615 3.767 -0.1302 -1.5940 -0.3475 +30315TIP3 H245569 9.785 1.539 3.869 -1.2560 -0.2483 -0.2090 +30316TIP3 OH245570 10.945 5.211 21.714 0.6069 0.4032 0.1057 +30316TIP3 H145571 10.860 5.168 21.721 1.3092 -0.9862 0.4631 +30316TIP3 H245572 10.976 5.189 21.627 0.6682 0.7864 0.0315 +30317TIP3 OH245573 9.871 8.440 3.284 0.0081 -0.0420 -0.1785 +30317TIP3 H145574 9.798 8.489 3.323 -0.7561 -0.7803 -0.6252 +30317TIP3 H245575 9.924 8.411 3.358 0.5446 1.5397 0.0861 +30318TIP3 OH245576 10.044 5.444 1.090 -0.1226 0.3220 -0.2979 +30318TIP3 H145577 10.060 5.530 1.053 -0.5227 0.0747 -1.0641 +30318TIP3 H245578 10.003 5.394 1.019 -0.5463 -0.2778 0.3521 +30319TIP3 OH245579 9.844 7.818 1.045 0.0399 0.1498 0.0012 +30319TIP3 H145580 9.855 7.730 1.009 -1.6513 0.1834 -0.6982 +30319TIP3 H245581 9.897 7.875 0.989 -0.5620 -0.1554 -0.9083 +30320TIP3 OH245582 3.312 8.975 21.108 -0.2499 -0.1055 -0.5126 +30320TIP3 H145583 3.248 8.982 21.179 -0.1753 0.1836 -0.4733 +30320TIP3 H245584 3.344 8.885 21.114 0.1399 0.0642 0.1559 +30321TIP3 OH245585 0.689 9.922 3.263 -0.3426 0.4636 0.1983 +30321TIP3 H145586 0.709 9.945 3.354 0.1960 3.4143 -0.5338 +30321TIP3 H245587 0.774 9.927 3.218 -0.7674 0.2187 -0.6503 +30322TIP3 OH245588 6.972 8.862 3.424 -0.1861 0.5480 -0.0107 +30322TIP3 H145589 6.979 8.903 3.338 1.0362 0.8588 0.2224 +30322TIP3 H245590 7.040 8.794 3.425 -1.6275 -0.9645 -0.0817 +30323TIP3 OH245591 4.814 8.257 2.999 0.3409 -0.3771 -0.1369 +30323TIP3 H145592 4.829 8.272 2.906 0.8062 -0.5496 -0.0909 +30323TIP3 H245593 4.898 8.276 3.040 0.1716 -0.4231 0.2365 +30324TIP3 OH245594 5.038 2.537 19.604 -0.4324 0.0817 0.2764 +30324TIP3 H145595 5.111 2.509 19.659 0.4831 1.7742 -0.0125 +30324TIP3 H245596 5.070 2.526 19.514 -0.7922 0.1868 0.1335 +30325TIP3 OH245597 8.413 10.899 21.710 -0.2985 0.5942 -0.1637 +30325TIP3 H145598 8.322 10.904 21.680 -0.9133 2.8105 1.7627 +30325TIP3 H245599 8.446 10.988 21.700 1.7031 -0.1729 -0.8294 +30326TIP3 OH245600 0.603 9.193 0.897 -0.4508 0.3247 -0.0370 +30326TIP3 H145601 0.551 9.212 0.819 -0.5373 1.9907 0.3959 +30326TIP3 H245602 0.693 9.206 0.870 -0.5341 1.9308 0.3802 +30327TIP3 OH245603 7.934 5.783 22.432 -0.3248 0.1231 0.2520 +30327TIP3 H145604 7.940 5.784 22.528 0.3276 -0.4317 0.2185 +30327TIP3 H245605 7.864 5.720 22.413 -1.0600 0.8812 0.3836 +30328TIP3 OH245606 5.944 9.524 2.261 0.3314 0.2187 0.0794 +30328TIP3 H145607 5.995 9.604 2.246 0.8064 0.1011 0.9810 +30328TIP3 H245608 5.857 9.545 2.227 0.6909 0.7961 -0.5266 +30329TIP3 OH245609 2.428 4.878 1.510 -0.0299 0.1581 0.4553 +30329TIP3 H145610 2.359 4.812 1.512 -0.2517 0.3771 0.1416 +30329TIP3 H245611 2.420 4.918 1.424 -2.1712 3.0208 1.8298 +30330TIP3 OH245612 5.588 7.977 1.015 0.3820 0.1878 0.5243 +30330TIP3 H145613 5.675 8.014 1.032 -0.4713 1.2336 3.0497 +30330TIP3 H245614 5.541 8.047 0.969 -0.0512 0.8781 1.9524 +30331TIP3 OH245615 6.849 3.403 20.574 -0.0483 -0.4249 0.1325 +30331TIP3 H145616 6.848 3.313 20.608 0.3993 -0.3072 0.4557 +30331TIP3 H245617 6.812 3.395 20.486 2.1740 -1.3308 -0.7984 +30332TIP3 OH245618 2.600 8.631 3.909 -0.5163 0.5793 -0.2811 +30332TIP3 H145619 2.524 8.626 3.852 0.6454 -0.2380 -1.8299 +30332TIP3 H245620 2.666 8.576 3.867 1.1591 1.7662 0.6566 +30333TIP3 OH245621 0.797 4.445 0.832 -0.3263 0.4091 -0.1190 +30333TIP3 H145622 0.819 4.352 0.824 1.4135 0.8013 -0.4056 +30333TIP3 H245623 0.873 4.484 0.876 -0.8313 1.7611 -0.3860 +30334TIP3 OH245624 1.244 0.024 3.831 0.4744 0.0828 0.4392 +30334TIP3 H145625 1.277 0.022 3.921 -1.4054 -2.4130 1.2003 +30334TIP3 H245626 1.294 -0.043 3.785 -0.4610 -0.6114 0.4088 +30335TIP3 OH245627 10.657 10.995 2.673 -0.5066 0.2972 0.4375 +30335TIP3 H145628 10.726 10.929 2.666 -0.0644 0.6329 1.4121 +30335TIP3 H245629 10.675 11.040 2.756 -1.8814 0.4055 0.7066 +30336TIP3 OH245630 4.100 6.456 2.993 0.5136 -0.2945 -0.1621 +30336TIP3 H145631 4.128 6.366 2.981 -2.3495 -1.0562 -2.2320 +30336TIP3 H245632 4.121 6.499 2.909 0.5578 0.5793 0.2869 +30337TIP3 OH245633 3.055 8.396 1.070 -0.2601 0.3431 0.1539 +30337TIP3 H145634 3.025 8.427 0.985 2.5523 1.1514 -0.6382 +30337TIP3 H245635 2.997 8.323 1.091 -1.3469 0.4533 -2.1851 +30338TIP3 OH245636 7.017 2.023 3.107 -0.3931 -0.0789 -0.5365 +30338TIP3 H145637 7.110 2.046 3.104 -0.4208 0.0771 -0.2555 +30338TIP3 H245638 6.990 2.043 3.197 -0.2359 -1.9358 -0.0331 +30339TIP3 OH245639 1.570 6.959 0.297 0.1996 -0.1906 -0.5802 +30339TIP3 H145640 1.651 6.971 0.249 0.9174 1.4003 0.9123 +30339TIP3 H245641 1.507 6.929 0.231 1.4253 0.6908 -2.2244 +30340TIP3 OH245642 2.542 11.415 19.257 -0.3835 -0.3429 0.2102 +30340TIP3 H145643 2.597 11.337 19.265 -1.3869 -1.0831 0.0317 +30340TIP3 H245644 2.498 11.405 19.173 0.3051 0.9745 -0.3338 +30341TIP3 OH245645 3.776 7.542 3.960 0.0429 -0.2717 0.1436 +30341TIP3 H145646 3.828 7.507 4.031 1.4498 0.2255 -0.5990 +30341TIP3 H245647 3.736 7.465 3.919 -0.5770 -0.5795 1.2757 +30342TIP3 OH245648 1.965 5.005 21.517 -0.2585 -0.2038 0.4225 +30342TIP3 H145649 1.933 5.079 21.568 0.0123 1.2517 -1.3980 +30342TIP3 H245650 1.944 4.928 21.570 1.2492 1.2259 3.3388 +30343TIP3 OH245651 2.612 10.685 2.567 -0.1907 -0.0132 -0.0663 +30343TIP3 H145652 2.653 10.663 2.650 1.7391 -0.7820 -1.1598 +30343TIP3 H245653 2.545 10.618 2.554 -0.7814 0.3472 1.0285 +30344TIP3 OH245654 4.214 7.753 1.042 0.1095 -0.1639 -0.1567 +30344TIP3 H145655 4.184 7.812 0.973 -1.1160 0.2911 0.7389 +30344TIP3 H245656 4.147 7.685 1.046 -0.6684 0.6314 1.5749 +30345TIP3 OH245657 4.186 11.548 19.262 -0.1409 0.0594 0.0416 +30345TIP3 H145658 4.163 11.457 19.240 0.6619 -0.2754 0.5696 +30345TIP3 H245659 4.258 11.569 19.203 2.1491 -0.9000 2.2886 +30346TIP3 OH245660 4.116 -0.004 3.566 -0.3363 0.2465 0.1953 +30346TIP3 H145661 4.194 0.031 3.608 -0.0394 -0.5514 0.3303 +30346TIP3 H245662 4.056 -0.024 3.638 -0.6941 0.9120 0.0885 +30347TIP3 OH245663 3.251 6.868 4.008 0.3424 -0.6018 -0.0886 +30347TIP3 H145664 3.311 6.808 4.054 0.4077 -0.2126 0.3359 +30347TIP3 H245665 3.183 6.888 4.072 -1.1407 -2.2707 -1.0432 +30348TIP3 OH245666 0.427 3.452 0.110 0.3268 -0.2778 -0.1676 +30348TIP3 H145667 0.487 3.522 0.134 0.7602 -0.1079 -1.6150 +30348TIP3 H245668 0.347 3.471 0.160 1.0408 0.2116 0.8165 +30349TIP3 OH245669 1.463 9.314 19.271 0.1065 0.3392 -0.4575 +30349TIP3 H145670 1.526 9.265 19.219 -0.8988 0.3168 -1.7133 +30349TIP3 H245671 1.378 9.295 19.230 -0.6316 0.8923 0.7634 +30350TIP3 OH245672 10.783 11.335 1.781 -0.2626 0.3134 0.1711 +30350TIP3 H145673 10.739 11.419 1.795 -0.3076 -0.0058 2.2537 +30350TIP3 H245674 10.863 11.342 1.833 0.1690 -0.6221 -0.3533 +30351TIP3 OH245675 4.160 1.221 21.857 0.4921 0.4197 0.3261 +30351TIP3 H145676 4.115 1.256 21.934 -0.5848 -0.1822 -0.0153 +30351TIP3 H245677 4.093 1.173 21.809 1.3074 0.2115 -0.6460 +30352TIP3 OH245678 0.495 2.284 21.397 0.6697 0.3534 -0.3500 +30352TIP3 H145679 0.554 2.276 21.472 -0.0528 0.1590 0.1994 +30352TIP3 H245680 0.531 2.224 21.332 1.9279 1.3198 -0.5904 +30353TIP3 OH245681 1.051 7.973 21.975 0.0935 0.2573 -0.1272 +30353TIP3 H145682 1.049 7.920 22.055 -0.3979 -1.0444 -0.9770 +30353TIP3 H245683 1.134 8.022 21.981 -0.2086 0.6366 1.4374 +30354TIP3 OH245684 10.951 5.534 2.076 0.2693 -0.0141 -0.7936 +30354TIP3 H145685 11.042 5.525 2.048 0.1685 0.1736 -1.2015 +30354TIP3 H245686 10.910 5.452 2.048 0.4788 -0.4209 0.0757 +30355TIP3 OH245687 10.373 9.434 0.823 0.7584 -0.3003 0.0753 +30355TIP3 H145688 10.357 9.355 0.771 -0.1445 0.5831 -1.0402 +30355TIP3 H245689 10.408 9.402 0.906 -0.9729 -1.9555 0.2159 +30356TIP3 OH245690 10.628 6.987 20.219 0.0821 -0.2429 0.4037 +30356TIP3 H145691 10.655 7.020 20.305 0.8907 3.8238 -1.1978 +30356TIP3 H245692 10.710 6.972 20.172 -0.3624 -0.8362 -0.2082 +30357TIP3 OH245693 1.060 3.734 19.510 0.0638 0.3526 0.8831 +30357TIP3 H145694 1.146 3.766 19.483 0.3724 -0.3634 0.9704 +30357TIP3 H245695 1.015 3.810 19.545 0.6419 0.7475 0.7792 +30358TIP3 OH245696 3.062 6.404 2.889 -0.3779 -0.0675 0.3434 +30358TIP3 H145697 3.148 6.418 2.851 -0.8600 3.0179 0.1611 +30358TIP3 H245698 3.057 6.309 2.903 2.7286 -0.4173 -0.2715 +30359TIP3 OH245699 10.148 7.861 0.908 0.5132 -0.2415 0.0048 +30359TIP3 H145700 10.143 7.791 0.843 -0.1094 -0.4877 0.3083 +30359TIP3 H245701 10.079 7.921 0.883 1.9098 1.0039 -1.0682 +30360TIP3 OH245702 5.973 9.026 3.889 -0.0656 -0.1142 -0.0712 +30360TIP3 H145703 5.974 9.117 3.918 -0.0944 -0.3594 0.7256 +30360TIP3 H245704 5.947 9.031 3.797 1.2558 0.7724 -0.4231 +30361TIP3 OH245705 9.401 3.854 1.491 0.3881 0.2127 0.3009 +30361TIP3 H145706 9.394 3.787 1.422 -0.4185 0.8866 -0.2925 +30361TIP3 H245707 9.388 3.937 1.445 -0.9104 0.6403 1.3591 +30362TIP3 OH245708 6.445 2.766 1.648 0.1312 -0.7472 -0.1774 +30362TIP3 H145709 6.517 2.815 1.609 1.0502 -0.4055 1.8093 +30362TIP3 H245710 6.384 2.750 1.576 0.1147 2.7366 -1.1016 +30363TIP3 OH245711 9.650 7.465 21.446 -0.2021 0.7747 0.2067 +30363TIP3 H145712 9.651 7.405 21.521 -1.2816 0.2029 -0.2068 +30363TIP3 H245713 9.641 7.407 21.370 3.7134 1.0981 -0.6819 +30364TIP3 OH245714 11.257 6.207 4.011 0.5204 0.7898 0.1734 +30364TIP3 H145715 11.307 6.223 4.091 -0.3693 0.3306 0.8298 +30364TIP3 H245716 11.250 6.112 4.006 1.0611 0.7880 -0.7678 +30365TIP3 OH245717 3.697 3.757 21.049 -0.3198 -0.2756 0.2402 +30365TIP3 H145718 3.698 3.853 21.041 -0.2709 -0.3829 -1.1585 +30365TIP3 H245719 3.683 3.725 20.960 -0.5784 -1.5790 0.7276 +30366TIP3 OH245720 11.249 5.955 0.281 0.1543 0.1393 -0.3049 +30366TIP3 H145721 11.155 5.939 0.288 0.2330 0.1561 0.9508 +30366TIP3 H245722 11.283 5.878 0.237 -0.4217 0.0749 -0.6514 +30367TIP3 OH245723 4.518 3.531 0.973 -0.5974 0.0255 0.1897 +30367TIP3 H145724 4.584 3.464 0.991 0.6708 0.8953 -0.9943 +30367TIP3 H245725 4.560 3.590 0.910 -2.6998 0.3109 -1.0530 +30368TIP3 OH245726 10.873 2.813 21.738 -0.2509 -0.5580 -0.0277 +30368TIP3 H145727 10.802 2.800 21.802 -0.7215 0.8854 -0.2170 +30368TIP3 H245728 10.862 2.904 21.709 1.6403 -0.3425 -0.1349 +30369TIP3 OH245729 0.333 5.578 22.340 0.4456 0.1345 -0.2361 +30369TIP3 H145730 0.355 5.595 22.248 -1.7354 -0.4998 -0.9520 +30369TIP3 H245731 0.407 5.612 22.390 1.5405 0.7916 -2.2121 +30370TIP3 OH245732 10.220 10.160 1.504 -0.6596 0.1702 0.3804 +30370TIP3 H145733 10.183 10.115 1.579 0.7360 -0.8530 0.4890 +30370TIP3 H245734 10.245 10.090 1.443 -0.7098 0.9255 -0.5369 +30371TIP3 OH245735 8.217 8.151 4.497 0.3949 -0.0492 0.3217 +30371TIP3 H145736 8.193 8.210 4.569 2.3179 0.7725 0.3473 +30371TIP3 H245737 8.289 8.099 4.532 1.3624 0.3568 -0.9761 +30372TIP3 OH245738 5.622 0.605 3.499 0.1249 -0.7867 0.4496 +30372TIP3 H145739 5.598 0.694 3.525 -3.0063 -0.9607 -1.4088 +30372TIP3 H245740 5.604 0.552 3.577 -1.5926 -0.2757 0.4376 +30373TIP3 OH245741 4.238 8.040 1.782 -0.2901 -0.3155 -0.4249 +30373TIP3 H145742 4.209 8.017 1.693 0.8281 0.3128 -0.9762 +30373TIP3 H245743 4.223 8.134 1.788 -1.0428 -0.4667 0.3447 +30374TIP3 OH245744 4.626 5.969 1.633 -0.1881 0.1784 -0.5482 +30374TIP3 H145745 4.540 5.929 1.641 0.1260 -0.7300 -1.5260 +30374TIP3 H245746 4.609 6.054 1.592 -0.7515 0.6616 0.6355 +30375TIP3 OH245747 10.563 10.705 0.916 -0.1983 -0.1351 0.5233 +30375TIP3 H145748 10.498 10.645 0.880 1.3452 -0.9831 -0.9988 +30375TIP3 H245749 10.630 10.648 0.954 1.7119 0.4735 -1.6757 +30376TIP3 OH245750 8.829 2.549 20.361 0.6002 0.3347 -0.1183 +30376TIP3 H145751 8.768 2.608 20.406 1.9026 1.4483 0.2295 +30376TIP3 H245752 8.773 2.479 20.327 -0.8285 1.1417 0.4807 +30377TIP3 OH245753 4.067 7.129 19.243 0.2872 -0.0097 0.2904 +30377TIP3 H145754 3.986 7.079 19.230 0.3361 0.4412 -2.5901 +30377TIP3 H245755 4.038 7.217 19.266 -0.1117 0.1611 -0.7776 +30378TIP3 OH245756 4.226 11.216 0.794 0.3526 0.0318 -0.5040 +30378TIP3 H145757 4.241 11.160 0.870 2.4676 1.2990 0.1094 +30378TIP3 H245758 4.249 11.304 0.824 1.5194 0.5365 -2.6435 +30379TIP3 OH245759 10.708 7.197 1.156 0.0398 0.0103 -0.1711 +30379TIP3 H145760 10.785 7.148 1.128 0.4949 0.7745 -0.2734 +30379TIP3 H245761 10.636 7.134 1.149 0.2255 -0.0389 -2.4229 +30380TIP3 OH245762 10.271 8.853 1.596 -0.1206 -0.0668 -0.0231 +30380TIP3 H145763 10.231 8.782 1.647 2.3130 -1.2135 0.4328 +30380TIP3 H245764 10.339 8.889 1.654 -0.1220 1.4578 -0.9219 +30381TIP3 OH245765 1.283 8.652 21.404 0.2696 -0.1117 0.6699 +30381TIP3 H145766 1.351 8.691 21.459 -0.3005 0.9065 0.6810 +30381TIP3 H245767 1.205 8.705 21.421 -0.2093 -0.4884 -0.2595 +30382TIP3 OH245768 3.608 8.419 20.516 0.6635 -0.3230 -0.4542 +30382TIP3 H145769 3.602 8.349 20.451 -0.5503 -0.1517 -0.5473 +30382TIP3 H245770 3.693 8.459 20.501 -0.0191 0.4232 -2.6821 +30383TIP3 OH245771 4.022 11.311 3.177 0.6497 -1.4975 0.2876 +30383TIP3 H145772 4.084 11.278 3.242 1.0595 0.7932 1.1412 +30383TIP3 H245773 4.006 11.402 3.203 2.1655 0.1502 -3.7198 +30384TIP3 OH245774 7.419 4.771 19.592 0.1503 -0.1644 -0.3790 +30384TIP3 H145775 7.339 4.741 19.635 -0.5769 0.8750 -0.9589 +30384TIP3 H245776 7.488 4.758 19.657 -0.7819 0.5726 0.8077 +30385TIP3 OH245777 11.192 5.504 1.577 -0.1790 0.4405 -0.7939 +30385TIP3 H145778 11.243 5.543 1.648 -0.6046 1.5589 -1.0668 +30385TIP3 H245779 11.236 5.422 1.557 0.8348 0.8364 -0.2499 +30386TIP3 OH245780 11.113 10.891 2.933 -0.3571 -0.4679 -0.6464 +30386TIP3 H145781 11.017 10.893 2.924 -0.6466 -3.9869 0.2147 +30386TIP3 H245782 11.145 10.882 2.843 -0.8637 0.0075 -0.8852 +30387TIP3 OH245783 1.865 0.013 1.374 -0.5345 0.2986 0.3621 +30387TIP3 H145784 1.912 0.088 1.410 0.5285 -0.9366 1.7122 +30387TIP3 H245785 1.926 -0.026 1.312 -0.5659 -0.1566 0.6123 +30388TIP3 OH245786 3.471 8.109 2.621 -0.1108 -0.2229 0.1310 +30388TIP3 H145787 3.447 8.133 2.532 -0.6829 -1.4545 -0.0624 +30388TIP3 H245788 3.393 8.126 2.673 -0.3267 -1.0363 0.0948 +30389TIP3 OH245789 0.518 0.128 3.455 -0.1601 -0.0487 0.0699 +30389TIP3 H145790 0.488 0.168 3.373 -0.4756 0.8711 0.6141 +30389TIP3 H245791 0.454 0.060 3.474 1.0042 -1.6720 -1.4664 +30390TIP3 OH245792 10.079 3.282 2.896 -0.4059 -0.4488 -0.0790 +30390TIP3 H145793 10.025 3.264 2.973 -0.3267 2.0273 0.6427 +30390TIP3 H245794 10.131 3.202 2.884 -1.8314 -1.6347 1.2017 +30391TIP3 OH245795 9.151 3.965 21.442 -0.0055 -0.2705 0.6484 +30391TIP3 H145796 9.088 4.034 21.422 0.8398 0.2556 -0.2386 +30391TIP3 H245797 9.104 3.884 21.421 -0.0894 0.1474 -0.9013 +30392TIP3 OH245798 1.244 4.607 1.590 0.9805 -1.0199 -0.0110 +30392TIP3 H145799 1.237 4.581 1.682 3.2865 0.1624 0.5888 +30392TIP3 H245800 1.325 4.566 1.560 1.4158 0.3794 -0.8342 +30393TIP3 OH245801 9.405 10.845 21.141 -0.0408 0.1376 -0.0501 +30393TIP3 H145802 9.491 10.886 21.131 0.9675 -1.5845 1.1684 +30393TIP3 H245803 9.371 10.840 21.052 0.8892 1.2704 -0.5062 +30394TIP3 OH245804 3.808 8.530 0.138 -0.7267 -0.2807 -0.5444 +30394TIP3 H145805 3.815 8.623 0.120 0.6513 -0.4613 -1.0606 +30394TIP3 H245806 3.843 8.487 0.059 -1.9353 -1.2558 -0.5902 +30395TIP3 OH245807 10.832 9.174 2.474 0.3391 -0.2086 -0.0623 +30395TIP3 H145808 10.925 9.175 2.495 0.7944 1.4162 -1.9135 +30395TIP3 H245809 10.814 9.083 2.450 1.9731 -0.1465 -1.7043 +30396TIP3 OH245810 3.125 7.306 0.660 0.3682 -0.3869 -0.0886 +30396TIP3 H145811 3.102 7.257 0.580 -3.5642 2.0922 -0.7735 +30396TIP3 H245812 3.062 7.275 0.725 0.3202 0.9970 0.5493 +30397TIP3 OH245813 4.673 5.828 0.934 -0.4759 0.0542 -0.2950 +30397TIP3 H145814 4.660 5.815 1.028 -0.1690 0.1404 -0.2387 +30397TIP3 H245815 4.733 5.757 0.908 1.7868 1.6898 0.1550 +30398TIP3 OH245816 2.829 5.516 0.995 -0.1427 -0.0663 0.4747 +30398TIP3 H145817 2.850 5.539 1.085 -1.4635 1.0070 0.5421 +30398TIP3 H245818 2.734 5.521 0.990 -0.0392 1.0489 -1.2679 +30399TIP3 OH245819 5.014 8.620 1.809 -0.5928 1.1279 -0.2000 +30399TIP3 H145820 5.074 8.554 1.775 0.7723 1.9239 0.5609 +30399TIP3 H245821 4.947 8.630 1.741 -0.5856 -0.6873 -0.5168 +30400TIP3 OH245822 6.986 1.017 20.370 -0.1082 -0.6216 0.3789 +30400TIP3 H145823 6.961 1.100 20.329 -0.2669 -0.0994 1.5042 +30400TIP3 H245824 7.046 0.977 20.307 -0.9298 -0.2042 -0.7029 +30401TIP3 OH245825 0.814 7.985 21.866 -0.1244 -0.2886 -0.0407 +30401TIP3 H145826 0.895 8.000 21.915 -0.0640 0.4067 -0.3448 +30401TIP3 H245827 0.809 7.890 21.856 0.2104 -0.3963 0.7188 +30402TIP3 OH245828 0.706 4.466 20.967 -0.3580 -0.1305 -0.3541 +30402TIP3 H145829 0.773 4.417 20.920 0.0478 1.0454 -1.0608 +30402TIP3 H245830 0.713 4.437 21.057 -0.6321 -1.8812 -0.8688 +30403TIP3 OH245831 6.413 1.450 0.702 -0.7405 0.2679 -0.2020 +30403TIP3 H145832 6.397 1.543 0.688 1.0201 0.9105 1.5393 +30403TIP3 H245833 6.456 1.420 0.622 -1.4921 0.8817 -0.8497 +30404TIP3 OH245834 4.349 3.845 4.109 -0.0518 0.0216 0.2612 +30404TIP3 H145835 4.399 3.902 4.050 0.7992 -1.3389 -0.4023 +30404TIP3 H245836 4.398 3.763 4.109 -0.7814 -0.4481 1.8424 +30405TIP3 OH245837 4.514 10.922 1.761 -0.3489 0.1816 0.1963 +30405TIP3 H145838 4.543 11.003 1.803 -0.2599 1.3619 -1.9730 +30405TIP3 H245839 4.595 10.882 1.728 -0.4952 -0.2440 0.3545 +30406TIP3 OH245840 2.375 9.163 0.987 -0.1481 0.2715 0.1771 +30406TIP3 H145841 2.428 9.225 0.937 -2.0630 1.1722 -0.8368 +30406TIP3 H245842 2.342 9.213 1.061 -1.2074 0.3264 -0.3130 +30407TIP3 OH245843 6.955 9.349 1.240 0.2325 0.0909 0.2159 +30407TIP3 H145844 6.906 9.316 1.316 -0.7159 0.2680 -0.2952 +30407TIP3 H245845 6.922 9.438 1.228 0.1888 -0.0292 -0.5536 +30408TIP3 OH245846 2.151 11.159 1.212 -0.5177 -0.2818 -0.3868 +30408TIP3 H145847 2.092 11.222 1.170 0.8236 -0.5230 -2.8347 +30408TIP3 H245848 2.101 11.078 1.216 -1.5351 0.3692 0.8731 +30409TIP3 OH245849 1.968 10.190 21.918 0.5662 -0.3034 -0.8533 +30409TIP3 H145850 1.908 10.174 21.845 -0.1482 0.2407 -0.4031 +30409TIP3 H245851 1.948 10.121 21.981 1.1333 -0.7313 -1.1407 +30410TIP3 OH245852 2.776 5.306 19.691 0.1820 0.1197 0.3309 +30410TIP3 H145853 2.864 5.343 19.701 0.0094 0.2707 1.4948 +30410TIP3 H245854 2.729 5.370 19.637 1.0540 -0.4557 -1.1643 +30411TIP3 OH245855 8.199 5.508 22.332 0.0913 0.0967 -0.8254 +30411TIP3 H145856 8.170 5.419 22.353 2.8307 -0.4920 1.0478 +30411TIP3 H245857 8.242 5.500 22.247 0.4749 -0.4185 -0.5900 +30412TIP3 OH245858 3.652 6.032 19.236 0.1821 -0.0915 0.5046 +30412TIP3 H145859 3.560 6.054 19.249 0.0278 -1.8186 2.9729 +30412TIP3 H245860 3.698 6.079 19.305 0.7058 -1.8311 1.3772 +30413TIP3 OH245861 2.822 6.422 1.622 -0.2537 -0.1632 0.0566 +30413TIP3 H145862 2.802 6.340 1.577 -3.6109 0.0703 0.8413 +30413TIP3 H245863 2.826 6.398 1.715 -2.6029 0.6542 0.4315 +30414TIP3 OH245864 9.993 10.574 0.345 -0.0741 -0.6442 0.2390 +30414TIP3 H145865 9.992 10.668 0.361 -0.4870 -0.7884 1.1085 +30414TIP3 H245866 9.913 10.542 0.386 -1.9222 -0.9095 -3.1599 +30415TIP3 OH245867 6.880 6.524 2.447 -0.4608 -0.6876 0.2378 +30415TIP3 H145868 6.819 6.457 2.477 -0.7357 -0.7248 -0.3953 +30415TIP3 H245869 6.833 6.570 2.378 0.2817 -0.8220 -0.3740 +30416TIP3 OH245870 7.241 1.141 1.580 -0.3620 0.0738 0.7429 +30416TIP3 H145871 7.198 1.175 1.502 0.2566 1.5396 1.0085 +30416TIP3 H245872 7.236 1.046 1.571 -1.0491 0.2233 -0.6544 +30417TIP3 OH245873 8.980 2.165 0.666 0.0040 -0.2793 -0.0949 +30417TIP3 H145874 8.979 2.078 0.627 0.8957 -0.5014 0.3522 +30417TIP3 H245875 8.924 2.158 0.743 2.0601 -1.2050 1.4224 +30418TIP3 OH245876 5.030 8.908 0.979 -0.0598 0.4111 -0.5243 +30418TIP3 H145877 4.975 8.840 0.941 -0.1224 1.7449 -3.0349 +30418TIP3 H245878 4.971 8.983 0.990 0.1623 0.3520 1.5700 +30419TIP3 OH245879 4.586 11.293 2.121 0.4437 -0.2309 -0.3409 +30419TIP3 H145880 4.519 11.360 2.139 0.7030 -0.0979 0.1430 +30419TIP3 H245881 4.626 11.276 2.206 1.0647 -0.2726 -0.6372 +30420TIP3 OH245882 10.759 8.811 2.941 0.0249 -0.0403 -0.2262 +30420TIP3 H145883 10.736 8.732 2.892 -0.5693 -0.1618 0.2315 +30420TIP3 H245884 10.698 8.812 3.015 -0.9891 1.6174 -1.0175 +30421TIP3 OH245885 3.362 4.814 20.664 0.0169 0.2756 -0.3738 +30421TIP3 H145886 3.356 4.721 20.645 2.4796 -0.4235 1.6325 +30421TIP3 H245887 3.294 4.830 20.729 0.5629 -0.5304 0.4211 +30422TIP3 OH245888 5.174 6.399 2.084 -0.7830 -0.1980 -0.6286 +30422TIP3 H145889 5.104 6.339 2.058 -0.7768 -1.1296 1.3325 +30422TIP3 H245890 5.247 6.378 2.026 -1.6802 -0.1101 -1.8314 +30423TIP3 OH245891 6.341 1.963 21.402 0.1665 -0.8958 -0.0089 +30423TIP3 H145892 6.422 1.929 21.364 -0.0679 0.7576 -2.1495 +30423TIP3 H245893 6.362 1.974 21.495 1.8951 -1.9009 -0.2237 +30424TIP3 OH245894 3.205 10.648 20.980 0.3104 -0.6084 0.3519 +30424TIP3 H145895 3.298 10.629 20.987 0.1438 -1.9713 -0.7918 +30424TIP3 H245896 3.168 10.617 21.063 1.1117 1.8215 1.7055 +30425TIP3 OH245897 10.058 8.489 19.651 0.4119 0.5614 0.0671 +30425TIP3 H145898 10.125 8.482 19.719 0.5963 1.4291 -0.0206 +30425TIP3 H245899 9.979 8.454 19.692 0.4766 1.2339 0.7947 +30426TIP3 OH245900 0.325 7.283 2.939 -0.1389 -0.4658 -0.0314 +30426TIP3 H145901 0.314 7.357 2.878 -0.4957 -0.4860 0.0086 +30426TIP3 H245902 0.419 7.281 2.957 -0.2299 0.5017 0.6157 +30427TIP3 OH245903 7.630 10.897 22.139 0.4744 0.5060 0.1211 +30427TIP3 H145904 7.590 10.978 22.108 -1.3358 -0.3794 -0.0281 +30427TIP3 H245905 7.648 10.847 22.060 2.0947 0.9649 0.1814 +30428TIP3 OH245906 7.302 8.147 21.379 0.2017 0.0731 -0.0946 +30428TIP3 H145907 7.213 8.115 21.390 0.4462 -1.1992 -1.4899 +30428TIP3 H245908 7.347 8.120 21.459 -0.0343 -1.6347 -0.5013 +30429TIP3 OH245909 2.429 3.136 18.421 -0.0014 -0.2958 -0.1643 +30429TIP3 H145910 2.348 3.138 18.370 0.3619 -0.1960 -0.7494 +30429TIP3 H245911 2.476 3.215 18.395 0.6016 -0.7124 -0.3672 +30430TIP3 OH245912 5.953 1.856 20.488 -0.2942 0.4062 0.3322 +30430TIP3 H145913 6.029 1.909 20.511 -0.3893 -0.3207 2.4704 +30430TIP3 H245914 5.906 1.844 20.570 -1.4503 -1.1546 -0.5127 +30431TIP3 OH245915 4.234 8.185 21.525 -0.0074 -0.1178 0.0689 +30431TIP3 H145916 4.223 8.183 21.621 -0.3787 -0.4176 0.0217 +30431TIP3 H245917 4.157 8.139 21.491 0.8999 -1.3748 -0.3216 +30432TIP3 OH245918 8.765 6.745 20.545 -0.2954 0.2690 -0.4636 +30432TIP3 H145919 8.848 6.729 20.499 -0.0750 -3.6859 0.9813 +30432TIP3 H245920 8.698 6.737 20.477 0.3359 1.6958 -1.3046 +30433TIP3 OH245921 7.101 10.829 1.220 0.4263 0.7127 -0.0650 +30433TIP3 H145922 7.175 10.880 1.187 0.7943 0.5090 0.4129 +30433TIP3 H245923 7.137 10.741 1.234 -0.1341 0.3874 -0.6423 +30434TIP3 OH245924 3.245 7.262 20.829 -0.7896 -0.2867 -0.1772 +30434TIP3 H145925 3.171 7.234 20.882 -0.6729 0.1193 0.1999 +30434TIP3 H245926 3.285 7.180 20.799 -0.9092 -0.5138 0.2806 +30435TIP3 OH245927 10.667 6.555 20.370 0.0786 0.2532 -0.0099 +30435TIP3 H145928 10.700 6.467 20.385 -1.0596 -0.1600 0.1797 +30435TIP3 H245929 10.677 6.599 20.454 -1.0548 -0.2844 0.4184 +30436TIP3 OH245930 10.773 1.684 2.368 -0.2557 0.0121 -0.0791 +30436TIP3 H145931 10.680 1.668 2.352 -0.2319 1.0649 -1.4283 +30436TIP3 H245932 10.810 1.596 2.379 -1.4138 -0.4190 0.6438 +30437TIP3 OH245933 6.208 5.180 19.343 -0.1363 0.1881 -0.7294 +30437TIP3 H145934 6.247 5.222 19.420 -2.2029 0.6403 0.1324 +30437TIP3 H245935 6.183 5.093 19.374 -2.3171 0.8768 -0.3833 +30438TIP3 OH245936 7.704 1.282 19.110 0.7000 0.0187 0.2335 +30438TIP3 H145937 7.707 1.332 19.191 1.6308 0.8076 -0.2665 +30438TIP3 H245938 7.624 1.231 19.116 -0.5441 1.9166 0.5694 +30439TIP3 OH245939 4.096 8.576 3.487 -0.2875 -0.0939 -0.2010 +30439TIP3 H145940 4.116 8.668 3.467 -0.9305 0.1789 0.3525 +30439TIP3 H245941 4.047 8.545 3.410 2.3806 -0.8731 -1.7244 +30440TIP3 OH245942 1.412 6.882 1.801 0.5339 0.0736 -0.1953 +30440TIP3 H145943 1.396 6.922 1.886 1.6120 -1.8360 0.9798 +30440TIP3 H245944 1.327 6.884 1.757 -0.3174 0.0769 1.3833 +30441TIP3 OH245945 3.647 1.380 2.221 0.2032 -0.2594 0.2521 +30441TIP3 H145946 3.605 1.320 2.159 2.0190 0.6264 -2.0230 +30441TIP3 H245947 3.696 1.440 2.165 -0.4677 2.5598 2.4701 +30442TIP3 OH245948 10.617 2.911 22.421 -0.3057 0.0111 -0.4974 +30442TIP3 H145949 10.556 2.985 22.417 -0.7051 -0.3208 -0.6753 +30442TIP3 H245950 10.691 2.943 22.472 -0.1781 0.7407 -1.1271 +30443TIP3 OH245951 3.536 0.107 20.544 0.0299 0.2647 0.0078 +30443TIP3 H145952 3.444 0.115 20.519 -0.0078 -0.6939 -0.2181 +30443TIP3 H245953 3.546 0.015 20.569 1.2820 -0.0802 -1.5434 +30444TIP3 OH245954 9.106 0.103 1.912 0.1964 -0.1275 0.2903 +30444TIP3 H145955 9.087 0.071 1.824 2.9032 -0.6877 -0.1657 +30444TIP3 H245956 9.048 0.179 1.923 -0.1788 -0.0208 -1.9697 +30445TIP3 OH245957 2.286 6.209 20.520 0.2178 0.4324 -0.0292 +30445TIP3 H145958 2.304 6.299 20.493 0.5146 0.9585 1.7744 +30445TIP3 H245959 2.269 6.215 20.614 -2.2709 -1.0793 -0.3063 +30446TIP3 OH245960 7.692 3.693 0.037 -0.4856 0.5259 -0.6700 +30446TIP3 H145961 7.717 3.712 0.127 0.9050 -0.3162 -0.8439 +30446TIP3 H245962 7.607 3.649 0.045 0.8338 -2.0202 0.5149 +30447TIP3 OH245963 3.641 10.891 0.130 -0.1373 -0.9392 -0.5616 +30447TIP3 H145964 3.626 10.985 0.142 -1.3932 -1.2560 0.6688 +30447TIP3 H245965 3.618 10.852 0.214 0.9534 -2.3070 -0.8482 +30448TIP3 OH245966 6.325 8.821 21.563 -0.8877 0.2054 -0.1536 +30448TIP3 H145967 6.253 8.759 21.576 -1.2952 0.0988 -2.3961 +30448TIP3 H245968 6.393 8.769 21.519 -0.6158 0.9755 -0.6529 +30449TIP3 OH245969 3.125 0.881 2.163 0.3787 -0.3767 0.1991 +30449TIP3 H145970 3.071 0.875 2.085 2.0351 -0.3012 -1.0238 +30449TIP3 H245971 3.063 0.892 2.235 -1.2528 -1.5231 -0.9666 +30450TIP3 OH245972 10.581 8.043 1.813 -0.2322 -0.6642 -0.1365 +30450TIP3 H145973 10.634 8.104 1.864 -0.9136 0.0861 -0.3011 +30450TIP3 H245974 10.643 7.998 1.756 0.2797 -0.0892 -0.0421 +30451TIP3 OH245975 6.094 5.928 1.109 -0.4479 0.5553 -0.3592 +30451TIP3 H145976 6.168 5.974 1.069 -1.0831 0.3234 -1.8586 +30451TIP3 H245977 6.107 5.836 1.085 0.3878 0.0029 1.9541 +30452TIP3 OH245978 2.975 8.255 0.043 -0.1573 -0.3489 -0.5686 +30452TIP3 H145979 2.977 8.320 -0.027 -0.7710 0.7244 0.3814 +30452TIP3 H245980 3.054 8.272 0.093 0.7334 -1.6740 -1.4402 +30453TIP3 OH245981 2.007 3.449 3.399 0.1389 -0.2365 -0.3535 +30453TIP3 H145982 1.920 3.425 3.431 0.6050 -1.2263 0.2248 +30453TIP3 H245983 2.036 3.373 3.349 0.6504 0.1083 -0.5868 +30454TIP3 OH245984 3.414 8.526 2.336 0.4948 0.3143 -0.2809 +30454TIP3 H145985 3.357 8.587 2.384 1.5540 0.3994 0.9020 +30454TIP3 H245986 3.496 8.525 2.385 0.1388 -2.9821 0.4710 +30455TIP3 OH245987 3.515 8.477 0.149 0.9709 0.9219 0.2379 +30455TIP3 H145988 3.603 8.507 0.172 1.0169 0.3281 0.8735 +30455TIP3 H245989 3.530 8.407 0.085 1.1431 -1.0573 2.3188 +30456TIP3 OH245990 2.455 10.815 2.938 -0.0276 -0.8069 -0.0269 +30456TIP3 H145991 2.487 10.904 2.921 -1.2781 0.1615 2.1311 +30456TIP3 H245992 2.385 10.802 2.874 0.2009 -0.2540 -0.3963 +30457TIP3 OH245993 2.984 11.321 2.771 -0.5604 -0.3457 -0.1977 +30457TIP3 H145994 3.050 11.275 2.824 1.0245 0.1706 -1.6285 +30457TIP3 H245995 2.990 11.412 2.800 -1.5511 -0.4905 0.5186 +30458TIP3 OH245996 3.920 10.040 2.992 -0.2594 -0.2663 -0.3109 +30458TIP3 H145997 3.907 9.955 3.033 0.8412 -0.4442 -0.3127 +30458TIP3 H245998 4.015 10.048 2.981 -0.4355 0.3813 -1.5339 +30459TIP3 OH245999 1.102 6.156 2.107 0.2345 -0.0697 -0.1674 +30459TIP3 H146000 1.089 6.170 2.014 -1.0988 0.4570 0.0798 +30459TIP3 H246001 1.196 6.166 2.120 0.5571 -1.0832 -1.5972 +30460TIP3 OH246002 1.300 3.020 0.208 -0.0577 0.5884 -0.2240 +30460TIP3 H146003 1.245 2.953 0.168 -1.4407 1.6403 -0.1318 +30460TIP3 H246004 1.241 3.092 0.228 1.2706 1.5826 0.3093 +30461TIP3 OH246005 4.367 10.459 20.740 0.0301 0.0987 -0.6863 +30461TIP3 H146006 4.383 10.425 20.652 0.6137 0.1646 -0.6148 +30461TIP3 H246007 4.439 10.423 20.793 0.3181 0.9342 -0.4819 +30462TIP3 OH246008 5.512 0.220 0.846 0.4051 0.1888 0.6069 +30462TIP3 H146009 5.421 0.247 0.860 1.0008 2.1981 1.0595 +30462TIP3 H246010 5.510 0.125 0.845 -1.6832 0.1964 0.7335 +30463TIP3 OH246011 10.607 4.770 1.603 -0.5327 -0.6632 0.2525 +30463TIP3 H146012 10.635 4.799 1.517 -0.5029 -1.0876 0.1148 +30463TIP3 H246013 10.685 4.777 1.658 -0.5356 -0.4568 0.2281 +30464TIP3 OH246014 1.147 3.317 3.068 0.1182 0.2677 0.1357 +30464TIP3 H146015 1.137 3.290 2.976 0.1219 -0.9041 0.4608 +30464TIP3 H246016 1.225 3.271 3.098 -1.9029 -2.3665 1.7480 +30465TIP3 OH246017 7.404 9.046 0.074 -0.0678 0.2440 -0.3938 +30465TIP3 H146018 7.400 9.106 -0.000 -1.7988 0.4271 -0.1964 +30465TIP3 H246019 7.382 9.100 0.150 -0.0434 -0.2956 0.0032 +30466TIP3 OH246020 9.333 2.494 0.150 -0.3323 0.0613 -0.0034 +30466TIP3 H146021 9.414 2.544 0.156 0.3267 -0.9822 0.1653 +30466TIP3 H246022 9.362 2.404 0.136 -1.4775 -0.2685 -0.3890 +30467TIP3 OH246023 3.342 2.909 3.168 -0.5790 0.1029 -0.6446 +30467TIP3 H146024 3.268 2.878 3.220 -0.1162 0.0022 -0.0255 +30467TIP3 H246025 3.375 2.985 3.216 0.4002 -0.5180 -0.2883 +30468TIP3 OH246026 0.798 10.350 20.669 -0.3079 0.1408 -0.1532 +30468TIP3 H146027 0.752 10.268 20.684 -0.4219 0.4772 1.5632 +30468TIP3 H246028 0.856 10.359 20.745 -1.4068 2.3727 0.5142 +30469TIP3 OH246029 5.941 2.648 21.780 -0.1551 -0.3829 -0.5480 +30469TIP3 H146030 5.885 2.723 21.762 0.5670 0.1051 -0.8233 +30469TIP3 H246031 6.009 2.652 21.712 0.2298 -0.9349 -0.2035 +30470TIP3 OH246032 9.877 11.592 0.739 -0.1678 0.3352 0.1110 +30470TIP3 H146033 9.877 11.499 0.718 -1.1069 0.4642 -0.5387 +30470TIP3 H246034 9.841 11.597 0.828 -2.7845 0.2300 -0.8596 +30471TIP3 OH246035 11.399 4.018 21.414 -0.2756 0.4868 0.1090 +30471TIP3 H146036 11.356 4.017 21.500 -1.0389 0.1394 -0.2688 +30471TIP3 H246037 11.357 3.947 21.366 -0.5992 1.3500 -0.9126 +30472TIP3 OH246038 2.822 0.630 3.591 -0.3047 -0.0300 -0.2639 +30472TIP3 H146039 2.917 0.635 3.580 -0.4801 0.6768 -1.8717 +30472TIP3 H246040 2.797 0.547 3.550 -0.5607 0.7662 -1.8153 +30473TIP3 OH246041 9.559 3.250 20.801 -0.0541 -0.5649 -0.4814 +30473TIP3 H146042 9.484 3.303 20.775 0.0130 -0.2540 -0.0383 +30473TIP3 H246043 9.602 3.300 20.870 -1.8924 -2.6672 2.3994 +30474TIP3 OH246044 9.513 9.805 21.995 0.2534 -0.1480 0.0369 +30474TIP3 H146045 9.499 9.711 21.985 -1.9318 -0.1546 2.1594 +30474TIP3 H246046 9.459 9.845 21.926 1.7478 -0.4055 -1.3319 +30475TIP3 OH246047 3.866 11.420 1.700 -0.3676 -0.1756 0.3807 +30475TIP3 H146048 3.786 11.367 1.695 0.8309 -2.0780 0.6294 +30475TIP3 H246049 3.937 11.357 1.702 1.0796 1.3802 2.7493 +30476TIP3 OH246050 8.025 10.043 21.607 -0.6026 0.3043 -0.7589 +30476TIP3 H146051 7.971 9.990 21.549 0.7470 0.0745 -1.8505 +30476TIP3 H246052 8.006 10.134 21.582 -2.2607 0.3683 0.5290 +30477TIP3 OH246053 6.379 10.425 1.082 -0.2090 0.0612 0.0453 +30477TIP3 H146054 6.350 10.386 1.165 0.1314 -0.9833 -0.2988 +30477TIP3 H246055 6.454 10.480 1.106 -0.5991 0.3793 0.5310 +30478TIP3 OH246056 7.654 9.703 0.630 -0.8803 -0.6250 -0.1070 +30478TIP3 H146057 7.625 9.780 0.582 -0.5314 -0.9454 -0.8442 +30478TIP3 H246058 7.737 9.731 0.671 0.3579 -1.2104 -2.0824 +30479TIP3 OH246059 10.048 5.179 21.449 0.7671 -0.0621 0.8167 +30479TIP3 H146060 9.973 5.238 21.444 -0.1117 -1.2300 -0.4836 +30479TIP3 H246061 10.120 5.234 21.481 -0.9481 0.7736 3.5836 +30480TIP3 OH246062 6.825 0.295 21.425 0.0254 0.0682 -0.2774 +30480TIP3 H146063 6.730 0.294 21.418 -0.0035 -2.1523 -0.2936 +30480TIP3 H246064 6.855 0.246 21.348 1.2460 1.3308 -0.6600 +30481TIP3 OH246065 11.270 3.395 20.458 0.1288 -0.2061 -0.2078 +30481TIP3 H146066 11.260 3.484 20.425 1.0407 0.1019 0.3224 +30481TIP3 H246067 11.276 3.341 20.379 -1.4695 0.0547 -0.5444 +30482TIP3 OH246068 6.842 4.625 20.648 -0.4753 -0.3314 0.2830 +30482TIP3 H146069 6.838 4.531 20.632 -1.9968 -0.4903 1.3857 +30482TIP3 H246070 6.930 4.650 20.621 -1.0420 -1.4757 -3.0703 +30483TIP3 OH246071 6.848 11.270 21.781 -1.2971 0.0576 0.3720 +30483TIP3 H146072 6.764 11.315 21.785 -1.4628 -0.0822 -1.0883 +30483TIP3 H246073 6.907 11.326 21.831 -1.9217 0.9265 0.1610 +30484TIP3 OH246074 9.331 4.278 20.085 -0.0474 0.7389 0.1883 +30484TIP3 H146075 9.287 4.198 20.057 1.0195 0.0587 0.4097 +30484TIP3 H246076 9.278 4.348 20.048 -0.8669 -0.0703 -0.2118 +30485TIP3 OH246077 9.884 9.699 1.709 0.7093 -0.4589 0.1224 +30485TIP3 H146078 9.835 9.757 1.767 0.8175 -0.4412 0.1972 +30485TIP3 H246079 9.973 9.735 1.710 0.8494 -0.8123 0.4148 +30486TIP3 OH246080 8.820 9.994 3.063 -0.0300 -0.4656 0.2770 +30486TIP3 H146081 8.804 9.984 3.157 -3.0645 -1.4332 -0.2378 +30486TIP3 H246082 8.873 9.918 3.039 1.6435 0.3151 1.3056 +30487TIP3 OH246083 7.703 1.986 21.801 0.3112 -0.0325 -0.0427 +30487TIP3 H146084 7.794 1.974 21.828 0.7534 -0.8142 -1.7287 +30487TIP3 H246085 7.687 2.080 21.808 0.8419 -0.0328 1.4182 +30488TIP3 OH246086 8.907 10.000 21.035 -0.0141 -1.0151 -0.7544 +30488TIP3 H146087 8.987 9.972 20.990 -0.1822 0.1343 -1.8358 +30488TIP3 H246088 8.919 10.094 21.048 -0.6542 -1.0627 0.2215 +30489TIP3 OH246089 9.396 6.279 19.421 -0.5698 0.2679 -0.3391 +30489TIP3 H146090 9.400 6.374 19.431 -2.7395 0.4752 -0.8968 +30489TIP3 H246091 9.303 6.257 19.431 0.0557 -2.0098 1.3397 +30490TIP3 OH246092 9.925 1.263 1.036 0.3482 0.2070 -0.5782 +30490TIP3 H146093 9.885 1.215 0.963 1.2663 0.0004 -0.9539 +30490TIP3 H246094 9.932 1.353 1.005 -0.0862 0.3031 -0.4020 +30491TIP3 OH246095 2.560 2.142 0.478 0.4499 -0.0883 0.6133 +30491TIP3 H146096 2.505 2.077 0.434 1.2403 -0.5551 0.2947 +30491TIP3 H246097 2.571 2.107 0.567 0.4446 -0.1313 0.5973 +30492TIP3 OH246098 4.968 4.924 21.995 -0.6945 -0.1183 -0.1004 +30492TIP3 H146099 4.886 4.915 21.946 -0.4354 0.9567 -0.7678 +30492TIP3 H246100 4.958 5.007 22.043 0.0340 0.0639 -0.2611 +30493TIP3 OH246101 3.397 1.975 22.160 0.5116 0.0031 0.3006 +30493TIP3 H146102 3.351 1.900 22.199 -0.5521 -0.4139 -1.6138 +30493TIP3 H246103 3.478 1.937 22.125 0.7420 0.0832 0.7353 +30494TIP3 OH246104 7.314 9.451 21.602 -0.6449 -0.1110 0.1839 +30494TIP3 H146105 7.220 9.468 21.608 -0.7132 -0.2017 -0.5414 +30494TIP3 H246106 7.349 9.479 21.687 -0.8997 2.5811 -0.5175 +30495TIP3 OH246107 8.586 8.337 21.079 -0.1930 -0.5921 0.2041 +30495TIP3 H146108 8.624 8.256 21.112 0.3363 -0.1147 0.7922 +30495TIP3 H246109 8.648 8.366 21.011 -1.5289 -1.8361 -1.6519 +30496TIP3 OH246110 9.968 7.784 1.701 -0.0346 -0.6769 -0.5371 +30496TIP3 H146111 9.998 7.794 1.791 1.2181 -0.8527 -0.9118 +30496TIP3 H246112 9.910 7.708 1.702 0.5172 -1.0957 0.0036 +30497TIP3 OH246113 7.283 3.053 20.156 -0.4095 0.3781 0.5245 +30497TIP3 H146114 7.227 2.997 20.210 -0.9179 0.1928 -0.1882 +30497TIP3 H246115 7.239 3.057 20.071 0.7347 0.1146 -0.0949 +30498TIP3 OH246116 3.461 8.992 4.157 -0.4127 -0.0326 -0.5685 +30498TIP3 H146117 3.521 9.005 4.230 0.1861 -1.1106 -0.8342 +30498TIP3 H246118 3.382 9.040 4.181 0.3740 1.0143 0.0115 +30499TIP3 OH246119 4.417 7.736 3.651 -0.0727 -0.2514 0.0591 +30499TIP3 H146120 4.414 7.680 3.573 0.5032 0.6613 -0.6394 +30499TIP3 H246121 4.481 7.804 3.629 -0.3044 0.3271 1.1260 +30500TIP3 OH246122 7.339 4.838 2.016 0.5301 -0.1300 -0.0081 +30500TIP3 H146123 7.292 4.755 2.003 -1.5715 0.8078 1.0227 +30500TIP3 H246124 7.311 4.893 1.943 1.2427 -0.0306 -0.2122 +30501TIP3 OH246125 8.790 3.096 1.608 -0.0083 -0.1617 -0.1370 +30501TIP3 H146126 8.772 3.118 1.516 -0.8962 -1.2274 -0.2423 +30501TIP3 H246127 8.726 3.148 1.657 1.5863 1.7400 0.0414 +30502TIP3 OH246128 11.321 3.929 20.301 0.7189 0.0011 0.1993 +30502TIP3 H146129 11.375 3.949 20.225 0.1954 -0.1792 -0.2254 +30502TIP3 H246130 11.370 3.964 20.375 0.8009 1.0150 -0.3150 +30503TIP3 OH246131 1.356 7.693 18.881 0.2108 0.7639 0.9209 +30503TIP3 H146132 1.438 7.743 18.885 0.9110 -0.3780 1.7031 +30503TIP3 H246133 1.360 7.647 18.797 -1.2638 3.2829 -0.6349 +30504TIP3 OH246134 6.192 10.918 1.077 0.2142 -0.3571 0.5184 +30504TIP3 H146135 6.282 10.949 1.071 -0.8026 2.7053 -1.0976 +30504TIP3 H246136 6.182 10.891 1.168 2.2448 1.0187 1.2110 +30505TIP3 OH246137 1.250 0.393 21.875 -0.2834 -0.0491 -0.3407 +30505TIP3 H146138 1.280 0.442 21.798 1.3015 -0.0616 0.2374 +30505TIP3 H246139 1.244 0.302 21.846 -3.2579 0.3775 -1.4241 +30506TIP3 OH246140 2.504 11.116 22.124 0.3932 0.1350 0.3755 +30506TIP3 H146141 2.520 11.201 22.083 -1.2969 0.4093 0.2254 +30506TIP3 H246142 2.571 11.110 22.192 -0.5390 2.4270 1.6207 +30507TIP3 OH246143 4.331 11.427 3.052 -0.4146 0.0226 0.0640 +30507TIP3 H146144 4.258 11.489 3.059 -1.0004 -0.8081 1.9997 +30507TIP3 H246145 4.409 11.481 3.063 -0.9740 0.2918 3.9699 +30508TIP3 OH246146 0.609 4.635 0.310 0.0771 -0.1177 -0.3258 +30508TIP3 H146147 0.671 4.703 0.284 -0.5866 0.3732 -0.6600 +30508TIP3 H246148 0.660 4.576 0.366 0.7139 0.5507 -0.1825 +30509TIP3 OH246149 10.024 1.323 3.624 -0.1881 -0.6286 0.1904 +30509TIP3 H146150 9.956 1.332 3.691 0.3016 -2.4380 0.9856 +30509TIP3 H246151 10.021 1.231 3.598 0.5563 -0.2588 -1.3118 +30510TIP3 OH246152 3.800 10.145 0.605 0.8609 -0.3069 0.2838 +30510TIP3 H146153 3.768 10.165 0.693 -0.7324 -1.4165 -0.0033 +30510TIP3 H246154 3.833 10.056 0.611 0.9770 -0.2986 -0.1776 +30511TIP3 OH246155 9.747 9.859 2.525 0.4818 0.6253 -0.8218 +30511TIP3 H146156 9.718 9.835 2.613 0.8412 2.2499 -0.2205 +30511TIP3 H246157 9.835 9.895 2.538 0.8052 0.2704 -1.9503 +30512TIP3 OH246158 0.843 0.593 2.397 -0.3474 -0.3189 0.2901 +30512TIP3 H146159 0.933 0.569 2.373 -0.2449 -0.1924 0.5436 +30512TIP3 H246160 0.841 0.585 2.492 -0.1783 1.1210 0.4348 +30513TIP3 OH246161 7.942 1.872 22.005 -0.1671 0.1866 -0.1395 +30513TIP3 H146162 8.027 1.840 22.036 0.7220 2.8342 0.4372 +30513TIP3 H246163 7.885 1.866 22.081 0.3513 1.0619 0.3431 +30514TIP3 OH246164 11.581 3.658 0.490 -0.5611 0.2209 -0.0063 +30514TIP3 H146165 11.637 3.706 0.429 1.5013 -0.4030 1.2982 +30514TIP3 H246166 11.492 3.674 0.458 0.2838 1.7959 -1.7878 +30515TIP3 OH246167 1.781 9.163 21.997 0.3322 -0.0139 -0.7202 +30515TIP3 H146168 1.689 9.190 21.995 -0.0620 -1.2065 -0.0707 +30515TIP3 H246169 1.830 9.240 21.970 -0.7291 1.2563 0.7812 +30516TIP3 OH246170 7.686 6.583 3.003 0.2279 -0.3375 -0.0841 +30516TIP3 H146171 7.663 6.549 2.917 1.8427 -0.6896 -0.4158 +30516TIP3 H246172 7.719 6.671 2.986 2.3830 -1.0830 -0.1462 +30517TIP3 OH246173 10.957 7.321 21.054 0.0193 -0.6044 -0.0459 +30517TIP3 H146174 10.881 7.277 21.092 -0.1171 -1.3390 -1.1280 +30517TIP3 H246175 11.001 7.254 21.002 1.7305 -0.3365 0.9763 +30518TIP3 OH246176 4.379 1.512 22.279 0.0318 0.5686 -0.6258 +30518TIP3 H146177 4.362 1.471 22.364 -0.3229 0.8419 -0.5617 +30518TIP3 H246178 4.450 1.461 22.241 -0.3601 -0.0709 -0.5167 +30519TIP3 OH246179 2.295 6.946 20.941 -0.0084 0.1531 0.2172 +30519TIP3 H146180 2.371 6.967 20.995 2.2757 -2.8587 -1.4965 +30519TIP3 H246181 2.332 6.929 20.854 -2.7548 -0.7813 -0.8605 +30520TIP3 OH246182 9.319 9.190 1.439 -0.0688 -0.4522 0.2106 +30520TIP3 H146183 9.311 9.277 1.477 2.1469 1.1705 -2.6621 +30520TIP3 H246184 9.231 9.172 1.404 -0.1789 1.3857 -0.5718 +30521TIP3 OH246185 2.058 2.226 1.960 -0.0812 -0.0775 -0.2136 +30521TIP3 H146186 2.069 2.203 1.868 -2.5122 -0.5187 -0.4779 +30521TIP3 H246187 1.994 2.297 1.959 -0.9155 -0.7749 1.1711 +30522TIP3 OH246188 1.112 10.317 22.410 -0.3633 0.2169 1.0718 +30522TIP3 H146189 1.095 10.354 22.496 -0.8083 -0.1688 1.1575 +30522TIP3 H246190 1.052 10.242 22.404 -0.5818 0.4355 0.3032 +30523TIP3 OH246191 4.780 3.301 22.068 0.1964 -0.3968 0.1767 +30523TIP3 H146192 4.715 3.254 22.016 -0.3778 1.1701 -0.5953 +30523TIP3 H246193 4.728 3.357 22.126 0.8284 1.2093 -0.7612 +30524TIP3 OH246194 3.238 5.077 19.577 0.9298 -0.3770 -0.7894 +30524TIP3 H146195 3.175 5.106 19.643 2.0179 3.4714 -1.1809 +30524TIP3 H246196 3.189 5.080 19.495 1.0009 0.3361 -0.8105 +30525TIP3 OH246197 0.906 2.630 20.816 0.2898 -0.5320 -0.2094 +30525TIP3 H146198 1.001 2.620 20.812 0.3644 -0.1451 0.4426 +30525TIP3 H246199 0.890 2.677 20.898 -0.2794 1.5533 -1.4207 +30526TIP3 OH246200 7.695 5.217 22.019 -0.0495 0.3230 0.0108 +30526TIP3 H146201 7.766 5.250 21.963 2.8882 -1.4415 2.3503 +30526TIP3 H246202 7.690 5.123 21.998 -1.4875 0.3583 0.1379 +30527TIP3 OH246203 6.140 5.826 4.481 -0.5669 -0.2364 0.5019 +30527TIP3 H146204 6.146 5.921 4.480 2.4549 -0.3200 1.7466 +30527TIP3 H246205 6.108 5.803 4.393 -2.1996 1.8749 0.4497 +30528TIP3 OH246206 6.922 7.910 0.518 0.1098 0.0086 0.5032 +30528TIP3 H146207 6.862 7.958 0.574 -0.2036 0.0767 0.1133 +30528TIP3 H246208 6.986 7.872 0.578 -1.1760 -1.3316 1.0858 +30529TIP3 OH246209 1.091 1.940 20.475 0.0324 -0.9018 0.0068 +30529TIP3 H146210 1.020 1.986 20.519 1.5651 -0.1390 1.8014 +30529TIP3 H246211 1.105 1.861 20.527 1.7800 -0.0568 0.8933 +30530TIP3 OH246212 9.521 0.904 20.533 0.4665 -0.0174 -0.4891 +30530TIP3 H146213 9.435 0.944 20.539 0.9696 1.1827 -1.0169 +30530TIP3 H246214 9.546 0.914 20.441 0.5149 -1.7784 -0.7019 +30531TIP3 OH246215 0.124 10.047 0.758 -0.2806 -0.3471 -0.6417 +30531TIP3 H146216 0.185 10.004 0.699 1.0289 -0.5384 0.7784 +30531TIP3 H246217 0.144 10.140 0.749 -0.1489 -0.3681 -0.5796 +30532TIP3 OH246218 6.525 10.673 3.256 -0.2256 0.2684 -0.1983 +30532TIP3 H146219 6.443 10.664 3.304 -0.9780 0.2173 -1.4260 +30532TIP3 H246220 6.507 10.742 3.191 -0.1042 -1.3123 -2.0170 +30533TIP3 OH246221 1.819 9.539 4.129 -0.1562 -0.5130 -0.3693 +30533TIP3 H146222 1.741 9.499 4.090 -1.4752 -0.6404 2.2169 +30533TIP3 H246223 1.792 9.627 4.155 0.8173 -0.2470 -0.1912 +30534TIP3 OH246224 8.631 6.661 1.626 0.0469 0.7199 -0.4538 +30534TIP3 H146225 8.700 6.632 1.567 -0.8884 2.3924 -2.5354 +30534TIP3 H246226 8.550 6.647 1.577 -0.7153 2.9557 0.0357 +30535TIP3 OH246227 3.068 9.795 1.250 -0.4794 0.8148 -0.1807 +30535TIP3 H146228 2.994 9.853 1.235 -1.1216 0.4690 1.3796 +30535TIP3 H246229 3.035 9.731 1.313 0.8474 0.0341 -0.2444 +30536TIP3 OH246230 9.411 6.279 3.162 -0.1880 0.0599 -0.4153 +30536TIP3 H146231 9.415 6.254 3.255 0.7893 2.3628 0.2360 +30536TIP3 H246232 9.503 6.285 3.135 -0.3952 1.4221 -0.9102 +30537TIP3 OH246233 8.638 8.285 2.781 0.1745 -0.2216 -0.0001 +30537TIP3 H146234 8.719 8.256 2.739 0.4878 0.0688 0.3828 +30537TIP3 H246235 8.570 8.228 2.747 0.2392 0.6387 -1.6545 +30538TIP3 OH246236 4.061 9.079 2.934 -0.2192 0.4505 -0.1489 +30538TIP3 H146237 4.018 9.064 3.019 -0.8164 2.6453 -0.0098 +30538TIP3 H246238 4.000 9.044 2.870 -0.9896 1.1158 0.2041 +30539TIP3 OH246239 0.954 5.089 1.177 0.3026 -0.3592 0.5830 +30539TIP3 H146240 0.937 5.041 1.258 -0.4425 2.7880 2.4801 +30539TIP3 H246241 0.886 5.157 1.176 1.1995 0.5914 -1.9450 +30540TIP3 OH246242 1.086 9.270 0.942 0.5630 -0.1784 -0.7310 +30540TIP3 H146243 1.036 9.199 0.903 -0.2357 -1.4983 2.4372 +30540TIP3 H246244 1.033 9.348 0.926 0.4744 -0.5620 -2.5163 +30541TIP3 OH246245 2.760 5.835 21.700 0.1478 0.0959 0.3757 +30541TIP3 H146246 2.680 5.884 21.721 0.5063 0.9496 -0.1858 +30541TIP3 H246247 2.731 5.766 21.640 -0.2034 0.2770 0.3337 +30542TIP3 OH246248 2.105 9.778 19.055 0.1176 0.0931 -0.1258 +30542TIP3 H146249 2.197 9.754 19.056 -0.3545 -2.2542 -1.9145 +30542TIP3 H246250 2.095 9.832 18.977 -0.0546 0.0843 -0.1095 +30543TIP3 OH246251 9.811 4.062 0.923 0.3046 -0.6195 -0.2474 +30543TIP3 H146252 9.765 4.043 1.005 -0.1669 1.8179 0.1101 +30543TIP3 H246253 9.891 4.010 0.928 1.0118 0.5819 2.4688 +30544TIP3 OH246254 0.472 9.546 2.228 0.3481 0.4956 -0.4397 +30544TIP3 H146255 0.420 9.468 2.250 -1.7264 2.0305 0.5172 +30544TIP3 H246256 0.539 9.550 2.296 0.1524 -0.1660 -0.1961 +30545TIP3 OH246257 3.935 4.742 1.184 0.0299 -0.3810 -0.0795 +30545TIP3 H146258 3.963 4.755 1.274 -1.0322 0.8905 0.0943 +30545TIP3 H246259 3.859 4.799 1.173 -1.0621 -1.9463 -1.2129 +30546TIP3 OH246260 6.809 2.377 2.207 -0.1424 0.5749 -0.0882 +30546TIP3 H146261 6.754 2.299 2.202 -0.2807 0.7048 -0.7984 +30546TIP3 H246262 6.783 2.428 2.130 0.9858 0.6234 -0.4480 +30547TIP3 OH246263 7.878 8.389 1.731 -0.1427 0.4332 -0.1399 +30547TIP3 H146264 7.851 8.317 1.789 -0.0002 -0.3435 -1.0191 +30547TIP3 H246265 7.802 8.447 1.728 -0.2558 0.3312 0.5896 +30548TIP3 OH246266 2.870 2.577 20.238 0.3011 -0.6723 -0.2387 +30548TIP3 H146267 2.813 2.643 20.198 0.0419 -0.9452 -0.3242 +30548TIP3 H246268 2.954 2.622 20.251 0.1296 -0.3319 -0.3072 +30549TIP3 OH246269 1.157 2.984 22.053 0.2765 0.3130 0.1441 +30549TIP3 H146270 1.232 3.006 21.997 -0.2554 -0.4430 -0.9036 +30549TIP3 H246271 1.155 2.888 22.053 -1.1049 0.3224 -0.4287 +30550TIP3 OH246272 7.432 6.407 0.507 0.2701 -0.3495 0.5487 +30550TIP3 H146273 7.379 6.387 0.430 0.6001 0.7540 0.0079 +30550TIP3 H246274 7.490 6.478 0.479 -0.2021 0.6930 2.0470 +30551TIP3 OH246275 1.486 0.078 2.965 0.4164 -0.4980 0.0303 +30551TIP3 H146276 1.429 0.098 2.891 -0.0152 0.1518 0.5329 +30551TIP3 H246277 1.566 0.128 2.949 -0.9958 2.5805 1.7539 +30552TIP3 OH246278 4.379 3.116 2.188 -0.7445 0.1401 0.2150 +30552TIP3 H146279 4.409 3.031 2.222 1.7997 0.9850 0.3494 +30552TIP3 H246280 4.400 3.178 2.258 -0.1901 1.2082 -0.8672 +30553TIP3 OH246281 2.738 6.755 3.822 -0.0790 0.5245 -0.5125 +30553TIP3 H146282 2.689 6.764 3.740 1.0614 0.2941 -1.2456 +30553TIP3 H246283 2.674 6.775 3.891 -1.0061 0.9314 -1.4638 +30554TIP3 OH246284 7.742 10.704 21.036 -0.1245 -0.0543 0.2086 +30554TIP3 H146285 7.688 10.624 21.030 -0.3121 0.1637 -2.7935 +30554TIP3 H246286 7.679 10.775 21.024 0.2802 0.4728 1.1492 +30555TIP3 OH246287 6.958 8.702 21.246 -0.0708 0.9290 0.6409 +30555TIP3 H146288 7.001 8.758 21.182 -0.9216 -0.0850 -0.8925 +30555TIP3 H246289 6.981 8.613 21.220 -1.0554 0.4650 1.2800 +30556TIP3 OH246290 7.342 9.058 2.522 0.1206 -0.2474 0.2422 +30556TIP3 H146291 7.375 9.073 2.433 2.8817 1.6500 1.4162 +30556TIP3 H246292 7.316 9.145 2.552 1.4905 -0.3821 2.0215 +30557TIP3 OH246293 1.888 9.219 20.690 0.4753 0.3384 0.6624 +30557TIP3 H146294 1.970 9.170 20.696 1.1132 1.2406 -0.5279 +30557TIP3 H246295 1.825 9.164 20.738 1.7199 -0.4307 1.4804 +30558TIP3 OH246296 4.760 2.172 19.401 -0.2161 -0.5048 -0.3569 +30558TIP3 H146297 4.757 2.175 19.305 -0.5111 -0.0664 -0.3389 +30558TIP3 H246298 4.675 2.135 19.426 0.3300 -1.7671 -0.2979 +30559TIP3 OH246299 2.899 9.316 2.568 0.0387 0.1402 -0.5437 +30559TIP3 H146300 2.826 9.295 2.509 1.1612 2.3452 -2.9287 +30559TIP3 H246301 2.964 9.249 2.549 0.0820 0.3746 -1.2586 +30560TIP3 OH246302 5.836 3.693 21.567 0.0062 0.3370 -0.4011 +30560TIP3 H146303 5.754 3.712 21.522 -0.6779 -1.6954 -0.1146 +30560TIP3 H246304 5.811 3.642 21.644 1.4162 1.0465 0.5761 +30561TIP3 OH246305 6.822 9.802 0.696 0.1661 0.8665 -0.0947 +30561TIP3 H146306 6.861 9.785 0.610 0.3726 -1.1811 0.3463 +30561TIP3 H246307 6.842 9.723 0.747 -3.0536 0.4171 0.7080 +30562TIP3 OH246308 4.655 3.694 0.829 0.3793 0.1094 0.8245 +30562TIP3 H146309 4.678 3.777 0.871 -1.3357 0.5006 1.0412 +30562TIP3 H246310 4.632 3.719 0.739 -2.4094 0.2722 1.5062 +30563TIP3 OH246311 8.544 1.312 0.227 0.0714 -0.2591 0.1581 +30563TIP3 H146312 8.530 1.294 0.134 -0.6416 1.6903 -0.1639 +30563TIP3 H246313 8.628 1.358 0.230 0.0187 -0.1829 0.4637 +30564TIP3 OH246314 8.872 1.311 0.110 0.0224 0.0073 -0.1722 +30564TIP3 H146315 8.889 1.221 0.084 -1.1299 0.0523 -1.1887 +30564TIP3 H246316 8.929 1.326 0.185 0.7492 -1.3311 -0.4329 +30565TIP3 OH246317 5.876 9.582 22.009 -0.3948 0.3025 0.5315 +30565TIP3 H146318 5.954 9.533 21.983 -0.2026 0.2983 1.1110 +30565TIP3 H246319 5.865 9.648 21.940 1.6434 2.0222 1.7151 +30566TIP3 OH246320 2.986 7.121 2.417 0.1949 0.2301 -0.3560 +30566TIP3 H146321 2.904 7.151 2.455 0.2417 0.9998 -0.8228 +30566TIP3 H246322 3.035 7.082 2.489 -0.5106 -0.0782 -0.0447 +30567TIP3 OH246323 3.464 4.566 0.769 0.5905 0.1663 0.4031 +30567TIP3 H146324 3.409 4.639 0.796 0.0767 0.3089 -0.9348 +30567TIP3 H246325 3.553 4.599 0.776 0.3578 0.9609 -0.2390 +30568TIP3 OH246326 6.354 3.319 1.585 0.2921 0.2069 0.0464 +30568TIP3 H146327 6.368 3.383 1.654 0.7152 1.7711 -1.4321 +30568TIP3 H246328 6.261 3.296 1.593 0.2424 0.6577 0.8863 +30569TIP3 OH246329 1.113 7.510 0.989 -0.5895 0.1925 0.3719 +30569TIP3 H146330 1.128 7.417 1.006 -1.7118 0.2007 1.6245 +30569TIP3 H246331 1.122 7.519 0.894 -0.9602 -1.2984 0.1702 +30570TIP3 OH246332 9.831 0.644 2.922 -0.0601 0.9215 0.2985 +30570TIP3 H146333 9.908 0.616 2.971 -0.4873 -2.2171 -0.6040 +30570TIP3 H246334 9.859 0.725 2.878 1.5179 1.7490 2.6617 +30571TIP3 OH246335 9.019 10.479 20.765 -0.1610 -0.3267 0.6678 +30571TIP3 H146336 9.094 10.482 20.824 -0.3820 -3.3100 1.2634 +30571TIP3 H246337 9.055 10.447 20.682 -0.4585 0.0995 0.3736 +30572TIP3 OH246338 3.125 7.940 1.026 -0.2811 -0.0293 0.5015 +30572TIP3 H146339 3.196 7.930 0.962 0.8675 1.2445 1.5078 +30572TIP3 H246340 3.092 7.851 1.039 0.1067 -0.4426 -1.1155 +30573TIP3 OH246341 5.787 9.341 22.363 -0.4121 0.5794 0.2314 +30573TIP3 H146342 5.872 9.355 22.406 -0.4197 0.8949 0.1449 +30573TIP3 H246343 5.758 9.429 22.339 0.1561 0.3226 -1.5095 +30574TIP3 OH246344 0.569 7.513 0.879 0.1810 -0.5718 -0.4109 +30574TIP3 H146345 0.524 7.579 0.827 -0.6536 -1.3813 -0.7436 +30574TIP3 H246346 0.565 7.433 0.826 0.9352 -0.9681 0.0984 +30575TIP3 OH246347 1.542 0.559 20.440 -0.7083 0.2473 -0.1510 +30575TIP3 H146348 1.515 0.650 20.453 -0.4967 0.0852 1.7490 +30575TIP3 H246349 1.612 0.564 20.375 -1.7189 1.2591 -1.1909 +30576TIP3 OH246350 5.436 7.925 2.810 -0.1239 -0.3442 -0.2143 +30576TIP3 H146351 5.375 7.959 2.875 1.3957 1.8463 0.1841 +30576TIP3 H246352 5.510 7.893 2.862 0.9886 1.1850 -0.7732 +30577TIP3 OH246353 8.307 4.739 19.586 0.1574 -0.3812 0.2799 +30577TIP3 H146354 8.369 4.720 19.515 0.1750 1.6033 -0.3032 +30577TIP3 H246355 8.349 4.704 19.664 0.1360 -2.6359 -0.6565 +30578TIP3 OH246356 3.053 11.558 22.399 0.1881 0.0173 0.0443 +30578TIP3 H146357 3.070 11.529 22.489 -1.0302 -0.5566 0.0999 +30578TIP3 H246358 2.958 11.571 22.395 0.3459 1.0582 -0.8640 +30579TIP3 OH246359 0.614 10.406 22.281 -0.7774 -0.1379 -0.0276 +30579TIP3 H146360 0.588 10.373 22.367 -0.4633 0.3042 0.2431 +30579TIP3 H246361 0.588 10.498 22.282 1.3789 0.5265 0.5255 +30580TIP3 OH246362 11.453 8.948 20.262 0.1678 0.0218 0.3973 +30580TIP3 H146363 11.478 8.857 20.279 -1.7466 -1.0756 -2.0664 +30580TIP3 H246364 11.496 8.969 20.179 -2.1854 0.0912 -0.8639 +30581TIP3 OH246365 4.282 7.102 19.967 0.2496 0.4026 -0.2184 +30581TIP3 H146366 4.346 7.170 19.948 1.7668 -1.3846 -1.8544 +30581TIP3 H246367 4.307 7.070 20.054 2.2957 -0.9460 -1.2330 +30582TIP3 OH246368 5.890 1.832 1.071 -0.2203 -0.3592 -0.0234 +30582TIP3 H146369 5.806 1.877 1.070 0.1138 0.3015 -1.1219 +30582TIP3 H246370 5.869 1.740 1.083 -1.0899 -0.1793 -0.1262 +30583TIP3 OH246371 3.354 2.671 3.378 -0.3475 -0.2619 0.4402 +30583TIP3 H146372 3.277 2.721 3.351 -0.0329 0.1856 0.3607 +30583TIP3 H246373 3.392 2.639 3.296 -0.5675 -0.6630 0.4931 +30584TIP3 OH246374 9.592 2.795 3.054 -0.5077 0.3104 -0.0621 +30584TIP3 H146375 9.666 2.738 3.072 -0.3983 0.7379 0.9143 +30584TIP3 H246376 9.592 2.806 2.959 -0.7358 -1.5636 -0.3038 +30585TIP3 OH246377 9.209 0.315 1.261 -0.0320 0.3559 0.5220 +30585TIP3 H146378 9.170 0.374 1.196 -2.3810 0.5028 1.9286 +30585TIP3 H246379 9.269 0.260 1.211 -2.0019 0.2018 -1.8794 +30586TIP3 OH246380 9.320 7.642 3.497 -0.2223 -0.0299 0.5582 +30586TIP3 H146381 9.377 7.669 3.425 -0.4880 -1.4639 -0.2434 +30586TIP3 H246382 9.235 7.683 3.477 -0.3236 -0.5113 -0.0196 +30587TIP3 OH246383 2.829 11.407 21.490 -0.2808 0.5240 -0.1165 +30587TIP3 H146384 2.877 11.431 21.411 0.9550 -1.7538 -0.1629 +30587TIP3 H246385 2.784 11.326 21.467 -2.7480 1.6175 0.5144 +30588TIP3 OH246386 8.724 6.342 19.681 -0.3514 0.1254 1.1324 +30588TIP3 H146387 8.637 6.355 19.642 -0.0380 -1.7300 -0.3182 +30588TIP3 H246388 8.772 6.422 19.657 -0.6036 -0.3488 -1.2184 +30589TIP3 OH246389 3.284 5.245 0.160 0.3133 0.0229 0.0456 +30589TIP3 H146390 3.218 5.176 0.159 0.4906 -0.2136 1.4863 +30589TIP3 H246391 3.364 5.203 0.130 0.4467 -0.4514 1.0214 +30590TIP3 OH246392 3.827 2.326 19.638 0.0346 0.2950 0.0347 +30590TIP3 H146393 3.776 2.290 19.711 0.0624 -0.6990 -0.4267 +30590TIP3 H246394 3.769 2.317 19.562 0.6675 -0.3021 -0.3844 +30591TIP3 OH246395 5.102 3.722 2.450 -0.2537 0.2403 0.0531 +30591TIP3 H146396 5.031 3.695 2.509 -0.1167 0.6615 0.4167 +30591TIP3 H246397 5.141 3.640 2.421 -0.0647 0.0288 0.8688 +30592TIP3 OH246398 3.555 6.636 19.908 0.1516 -0.4046 0.6546 +30592TIP3 H146399 3.603 6.651 19.827 -0.1342 -0.4489 0.4746 +30592TIP3 H246400 3.618 6.655 19.978 0.5998 -1.0252 0.4209 +30593TIP3 OH246401 3.322 10.291 0.452 0.4570 -0.2904 -0.0071 +30593TIP3 H146402 3.320 10.382 0.423 0.3224 0.3419 1.8508 +30593TIP3 H246403 3.412 10.276 0.482 0.5735 -0.8889 -0.6260 +30594TIP3 OH246404 7.140 10.570 21.918 0.3113 -0.2647 0.4724 +30594TIP3 H146405 7.054 10.529 21.926 0.2165 0.0652 1.1900 +30594TIP3 H246406 7.128 10.637 21.851 0.4849 -1.4194 -0.7648 +30595TIP3 OH246407 2.121 9.583 0.326 0.1534 0.0572 0.6261 +30595TIP3 H146408 2.069 9.542 0.396 -2.0717 1.3425 -0.1774 +30595TIP3 H246409 2.167 9.654 0.370 -0.2045 0.0481 1.0293 +30596TIP3 OH246410 9.569 5.204 20.472 0.6374 -0.0240 0.2606 +30596TIP3 H146411 9.625 5.136 20.509 -0.0839 -0.7892 -0.0260 +30596TIP3 H246412 9.527 5.163 20.396 0.9613 1.0515 -0.5369 +30597TIP3 OH246413 5.986 8.527 0.418 0.0172 0.1690 -0.2206 +30597TIP3 H146414 5.946 8.445 0.445 -0.0780 1.0052 2.4169 +30597TIP3 H246415 5.911 8.582 0.393 0.0012 -0.1693 -0.9411 +30598TIP3 OH246416 8.459 7.211 0.314 0.9866 0.1515 -0.3533 +30598TIP3 H146417 8.424 7.226 0.402 2.1444 -1.2635 0.3796 +30598TIP3 H246418 8.389 7.163 0.269 0.7604 0.0432 0.1070 +30599TIP3 OH246419 5.554 8.185 3.546 -0.0935 0.1852 0.1020 +30599TIP3 H146420 5.625 8.125 3.569 -0.6323 -0.2738 0.6098 +30599TIP3 H246421 5.585 8.271 3.574 0.6781 0.1495 -0.6122 +30600TIP3 OH246422 5.353 10.845 2.255 0.2089 -0.6577 -0.0711 +30600TIP3 H146423 5.296 10.817 2.183 -0.4099 -0.4094 0.3166 +30600TIP3 H246424 5.333 10.785 2.326 0.7001 -0.7987 -0.0530 +30601TIP3 OH246425 9.341 10.313 0.063 0.0818 0.0119 -0.5436 +30601TIP3 H146426 9.421 10.282 0.105 -0.3840 0.0977 0.4541 +30601TIP3 H246427 9.272 10.256 0.098 -0.5200 0.9910 -0.0925 +30602TIP3 OH246428 10.219 8.388 1.854 -0.5477 0.1972 -0.0548 +30602TIP3 H146429 10.276 8.332 1.908 0.0288 0.3357 -0.5121 +30602TIP3 H246430 10.148 8.414 1.913 -0.8749 -1.0794 0.1533 +30603TIP3 OH246431 7.013 9.412 3.293 -0.0998 -0.1405 0.2139 +30603TIP3 H146432 7.051 9.336 3.248 -1.7228 -0.0239 -1.4765 +30603TIP3 H246433 7.074 9.431 3.363 1.2958 -1.8837 -0.4476 +30604TIP3 OH246434 11.383 1.707 1.675 -0.1804 -0.4745 0.1180 +30604TIP3 H146435 11.377 1.709 1.770 1.4969 0.0668 0.2291 +30604TIP3 H246436 11.435 1.629 1.655 1.7337 0.8353 -0.1915 +30605TIP3 OH246437 8.623 8.305 1.592 0.0837 0.4908 0.4705 +30605TIP3 H146438 8.528 8.300 1.602 -0.1457 2.2230 -0.5217 +30605TIP3 H246439 8.649 8.382 1.644 0.6350 1.3338 -1.0019 +30606TIP3 OH246440 2.720 8.268 1.480 -0.4008 0.2310 0.1991 +30606TIP3 H146441 2.720 8.187 1.531 -0.8859 -0.0596 -0.2435 +30606TIP3 H246442 2.800 8.264 1.428 0.2345 0.6531 1.1118 +30607TIP3 OH246443 0.755 6.181 1.907 -0.3687 0.1115 -0.0844 +30607TIP3 H146444 0.684 6.212 1.963 -0.1309 1.5742 -0.5354 +30607TIP3 H246445 0.824 6.247 1.917 -0.2522 0.3386 -1.9213 +30608TIP3 OH246446 6.405 3.808 1.028 -0.0708 0.9588 0.2802 +30608TIP3 H146447 6.310 3.822 1.029 -0.5696 -1.8354 -0.3113 +30608TIP3 H246448 6.425 3.787 0.937 0.4158 -2.1083 0.9943 +30609TIP3 OH246449 11.002 4.361 22.143 0.2428 0.0078 0.0200 +30609TIP3 H146450 11.027 4.434 22.086 -0.6694 0.4452 0.1634 +30609TIP3 H246451 10.920 4.390 22.185 1.8088 0.5539 3.0366 +30610TIP3 OH246452 10.229 6.952 20.900 0.4580 0.0846 -0.6891 +30610TIP3 H146453 10.317 6.929 20.928 0.0635 -0.8449 -0.1914 +30610TIP3 H246454 10.173 6.928 20.973 -0.2649 0.2521 -1.1776 +30611TIP3 OH246455 2.032 7.114 22.488 -0.5677 -0.1317 0.2214 +30611TIP3 H146456 2.123 7.096 22.466 -0.9595 -1.2041 -0.5912 +30611TIP3 H246457 2.037 7.183 22.555 0.9605 -2.3706 2.5927 +30612TIP3 OH246458 11.354 10.613 1.505 -0.1828 -0.0579 0.4417 +30612TIP3 H146459 11.260 10.631 1.508 -0.1510 1.4404 -2.9983 +30612TIP3 H246460 11.395 10.693 1.540 -0.1693 -0.1802 0.7075 +30613TIP3 OH246461 6.408 8.825 3.454 0.1172 -0.0827 0.1613 +30613TIP3 H146462 6.419 8.872 3.372 0.0220 -1.0546 -0.4278 +30613TIP3 H246463 6.320 8.847 3.484 0.0121 -0.0279 -0.1918 +30614TIP3 OH246464 8.932 9.606 19.125 -1.0938 0.2500 -0.1330 +30614TIP3 H146465 8.961 9.613 19.216 2.1721 0.7912 -1.1012 +30614TIP3 H246466 8.936 9.512 19.107 -1.8937 0.1237 0.2797 +30615TIP3 OH246467 0.453 4.136 2.342 0.3974 0.0438 -0.3325 +30615TIP3 H146468 0.399 4.061 2.317 0.1293 0.2566 -0.4029 +30615TIP3 H246469 0.413 4.169 2.423 -0.8133 1.4083 -1.4284 +30616TIP3 OH246470 8.426 8.395 19.212 0.4655 -0.3149 0.2797 +30616TIP3 H146471 8.391 8.483 19.229 2.8160 0.7193 0.1614 +30616TIP3 H246472 8.429 8.353 19.298 2.8335 1.1692 1.0058 +30617TIP3 OH246473 4.832 6.962 0.379 0.0941 -0.4841 0.4840 +30617TIP3 H146474 4.777 7.032 0.414 -0.1909 -0.5713 0.2108 +30617TIP3 H246475 4.795 6.942 0.293 -0.4893 -1.7063 1.0004 +30618TIP3 OH246476 3.707 2.223 2.264 0.5682 -0.1565 0.4251 +30618TIP3 H146477 3.666 2.220 2.178 0.0033 -0.0647 0.6881 +30618TIP3 H246478 3.801 2.219 2.246 0.4527 -0.1576 -0.1916 +30619TIP3 OH246479 6.409 8.249 1.352 0.3193 0.1158 0.2488 +30619TIP3 H146480 6.460 8.176 1.316 0.8514 0.2106 0.7842 +30619TIP3 H246481 6.336 8.207 1.397 -0.3056 -0.0082 -0.8487 +30620TIP3 OH246482 7.869 0.110 0.997 0.5346 0.2553 0.1121 +30620TIP3 H146483 7.825 0.063 0.926 0.7757 -2.1607 1.4259 +30620TIP3 H246484 7.803 0.169 1.032 -0.1891 0.0726 -0.9127 +30621TIP3 OH246485 11.304 10.267 0.237 -0.6295 -0.2918 0.0038 +30621TIP3 H146486 11.378 10.284 0.296 -1.4021 1.9459 0.4234 +30621TIP3 H246487 11.323 10.181 0.199 1.3105 -0.5396 1.3860 +30622TIP3 OH246488 0.497 1.302 0.732 0.1238 0.0858 0.1154 +30622TIP3 H146489 0.451 1.341 0.806 0.5821 2.2639 -0.6664 +30622TIP3 H246490 0.562 1.244 0.772 -0.9317 -0.3114 1.3262 +30623TIP3 OH246491 1.834 7.010 20.944 0.6068 -0.5322 0.2732 +30623TIP3 H146492 1.902 7.077 20.957 0.8071 -0.5975 -0.4111 +30623TIP3 H246493 1.883 6.928 20.936 0.4180 -0.6348 0.1774 +30624TIP3 OH246494 4.756 0.245 1.173 0.2008 0.7894 -0.3766 +30624TIP3 H146495 4.754 0.277 1.083 -2.5696 0.9172 -0.3363 +30624TIP3 H246496 4.685 0.291 1.217 0.7126 -0.1840 1.5756 +30625TIP3 OH246497 5.498 4.846 3.228 0.2013 0.3788 -0.1171 +30625TIP3 H146498 5.479 4.766 3.179 0.5352 -0.6233 1.3445 +30625TIP3 H246499 5.414 4.872 3.265 0.5419 -0.8562 1.6399 +30626TIP3 OH246500 9.203 10.864 1.646 0.7008 -0.0580 0.3203 +30626TIP3 H146501 9.210 10.845 1.553 0.4324 -0.7919 0.4395 +30626TIP3 H246502 9.143 10.797 1.680 2.2939 -1.0187 1.3677 +30627TIP3 OH246503 2.277 0.069 22.100 -0.3064 -0.2468 -0.6316 +30627TIP3 H146504 2.366 0.047 22.073 1.1333 2.4214 1.4479 +30627TIP3 H246505 2.280 0.163 22.117 -2.7887 -0.5304 2.0490 +30628TIP3 OH246506 4.925 9.490 18.992 -0.8570 0.4059 0.0183 +30628TIP3 H146507 4.852 9.429 18.989 -0.1521 -0.4293 -0.6541 +30628TIP3 H246508 5.002 9.437 18.973 -0.1440 1.3836 0.0698 +30629TIP3 OH246509 2.660 7.977 3.662 0.1160 -0.2031 -0.1692 +30629TIP3 H146510 2.654 8.072 3.655 0.7563 -0.2614 -1.8698 +30629TIP3 H246511 2.674 7.947 3.573 0.3098 -1.8789 0.3926 +30630TIP3 OH246512 1.240 3.449 2.209 -0.3753 -0.2511 -0.1181 +30630TIP3 H146513 1.253 3.468 2.116 1.0043 0.3590 0.1766 +30630TIP3 H246514 1.327 3.426 2.241 -0.6688 0.3795 1.2103 +30631TIP3 OH246515 2.389 5.512 0.842 0.3002 -0.3270 0.6041 +30631TIP3 H146516 2.460 5.546 0.788 -0.8726 -0.4861 -1.1054 +30631TIP3 H246517 2.413 5.536 0.931 1.6754 1.0754 -0.1000 +30632TIP3 OH246518 1.473 3.368 2.322 0.6932 -0.0994 0.0465 +30632TIP3 H146519 1.490 3.276 2.345 -0.7750 -0.3406 0.2862 +30632TIP3 H246520 1.423 3.403 2.396 0.3276 0.5815 -0.5027 +30633TIP3 OH246521 5.128 9.435 2.910 0.1157 0.0735 0.6422 +30633TIP3 H146522 5.138 9.481 2.993 -0.3464 1.5562 -0.0780 +30633TIP3 H246523 5.063 9.487 2.862 -0.6522 -1.5154 -0.1209 +30634TIP3 OH246524 0.802 10.763 3.539 0.0427 0.2329 0.0485 +30634TIP3 H146525 0.799 10.771 3.634 -0.0841 -0.6901 0.1274 +30634TIP3 H246526 0.797 10.669 3.522 -1.4861 0.4545 -0.9274 +30635TIP3 OH246527 4.572 11.588 2.394 0.2955 -0.6801 -0.0425 +30635TIP3 H146528 4.584 11.528 2.468 0.2314 -0.4504 0.1577 +30635TIP3 H246529 4.524 11.537 2.329 -1.4559 -0.2787 0.8817 +30636TIP3 OH246530 0.974 7.880 1.680 0.5628 -0.1483 0.8793 +30636TIP3 H146531 1.044 7.822 1.711 -1.4394 -3.2203 -0.0039 +30636TIP3 H246532 0.924 7.901 1.759 1.5673 0.8469 1.2768 +30637TIP3 OH246533 6.331 9.129 4.124 -0.0801 -0.8363 0.1899 +30637TIP3 H146534 6.320 9.197 4.057 1.1901 -0.1823 0.6111 +30637TIP3 H246535 6.292 9.051 4.085 -0.7654 -0.0950 -0.6744 +30638TIP3 OH246536 1.635 0.296 3.008 0.4548 0.0564 -0.2019 +30638TIP3 H146537 1.699 0.308 2.937 0.2947 1.2693 -0.1562 +30638TIP3 H246538 1.630 0.381 3.051 -0.7093 -0.2037 0.2141 +30639TIP3 OH246539 9.480 2.240 3.045 0.0898 0.3612 0.4409 +30639TIP3 H146540 9.530 2.182 3.103 1.8372 0.6772 -0.6631 +30639TIP3 H246541 9.429 2.180 2.990 0.0435 -0.0252 0.9007 +30640TIP3 OH246542 6.005 6.865 20.471 0.0568 -0.1855 -0.3962 +30640TIP3 H146543 5.958 6.838 20.392 0.2381 0.9822 -0.9106 +30640TIP3 H246544 6.041 6.783 20.506 -1.6845 -0.9980 -0.4179 +30641TIP3 OH246545 3.883 7.148 1.549 -0.1241 0.1095 0.2360 +30641TIP3 H146546 3.874 7.072 1.606 -0.6078 -0.1743 -0.2022 +30641TIP3 H246547 3.969 7.139 1.509 -0.7971 -1.1118 -1.0586 +30642TIP3 OH246548 6.649 0.841 20.911 -0.3132 -0.2540 -0.0042 +30642TIP3 H146549 6.744 0.857 20.902 0.3448 -3.3228 0.4296 +30642TIP3 H246550 6.641 0.792 20.992 -2.1736 -0.9148 -0.5490 +30643TIP3 OH246551 6.628 7.623 3.912 0.3395 0.2792 -0.0758 +30643TIP3 H146552 6.708 7.611 3.861 0.3349 -0.3648 0.0489 +30643TIP3 H246553 6.626 7.546 3.969 -1.0360 -0.3781 -0.9683 +30644TIP3 OH246554 4.938 6.708 21.714 0.6150 0.0704 0.1508 +30644TIP3 H146555 4.878 6.777 21.684 0.6135 -1.1918 -3.0421 +30644TIP3 H246556 4.880 6.637 21.743 0.5871 0.0304 -0.0027 +30645TIP3 OH246557 8.528 4.185 2.583 0.3608 -0.3362 0.0288 +30645TIP3 H146558 8.565 4.151 2.665 -0.5015 -1.8356 -0.1738 +30645TIP3 H246559 8.604 4.204 2.529 0.9130 -0.4606 0.7411 +30646TIP3 OH246560 6.451 7.291 1.041 -0.0986 0.4678 -0.4107 +30646TIP3 H146561 6.392 7.332 1.105 0.0223 1.1466 -0.7357 +30646TIP3 H246562 6.479 7.362 0.985 1.0909 0.1541 -0.2309 +30647TIP3 OH246563 2.138 9.426 2.842 -0.0100 -0.2753 0.7358 +30647TIP3 H146564 2.094 9.344 2.863 0.9312 -0.7697 0.8738 +30647TIP3 H246565 2.204 9.436 2.911 -1.7131 1.9065 2.2000 +30648TIP3 OH246566 9.650 11.423 3.662 -0.1518 0.2475 -0.4032 +30648TIP3 H146567 9.711 11.476 3.713 -1.3718 0.3194 1.0700 +30648TIP3 H246568 9.637 11.343 3.714 -1.2688 0.2183 -0.6867 +30649TIP3 OH246569 4.519 4.504 2.733 0.0520 -0.4085 -0.3993 +30649TIP3 H146570 4.465 4.442 2.685 0.9285 -0.1872 -1.7174 +30649TIP3 H246571 4.506 4.588 2.688 -0.3134 0.1592 0.7220 +30650TIP3 OH246572 9.266 9.067 0.664 -0.1263 1.1200 -0.3291 +30650TIP3 H146573 9.351 9.045 0.626 -0.5639 0.7380 -1.1072 +30650TIP3 H246574 9.287 9.119 0.742 0.7676 4.7095 -2.7357 +30651TIP3 OH246575 2.319 3.113 19.288 0.1424 -0.0766 -0.0005 +30651TIP3 H146576 2.392 3.130 19.348 0.8545 1.8953 -1.3151 +30651TIP3 H246577 2.340 3.029 19.247 -0.2427 -1.3517 2.2372 +30652TIP3 OH246578 10.554 2.012 21.651 -0.4684 -0.1925 -0.4424 +30652TIP3 H146579 10.531 2.026 21.743 1.9311 -3.6979 0.8808 +30652TIP3 H246580 10.630 2.068 21.636 0.8040 -1.5625 0.6270 +30653TIP3 OH246581 4.137 9.853 1.025 0.3402 0.2734 -0.1420 +30653TIP3 H146582 4.180 9.795 1.087 0.9832 -0.6185 -1.3769 +30653TIP3 H246583 4.202 9.921 1.006 0.6647 -0.2093 -0.8289 +30654TIP3 OH246584 3.283 2.278 2.466 -0.0706 0.7897 -0.2009 +30654TIP3 H146585 3.345 2.337 2.423 -1.1591 2.4470 0.4020 +30654TIP3 H246586 3.210 2.270 2.404 0.0841 0.0224 -0.2961 +30655TIP3 OH246587 6.715 9.123 1.098 -0.6613 0.2334 0.3043 +30655TIP3 H146588 6.728 9.029 1.114 -2.2756 -0.0163 0.3208 +30655TIP3 H246589 6.665 9.153 1.174 2.2001 1.7700 1.7226 +30656TIP3 OH246590 3.469 3.846 22.404 -0.0504 -0.4415 -0.8694 +30656TIP3 H146591 3.525 3.907 22.453 -2.2119 2.6390 -1.9353 +30656TIP3 H246592 3.527 3.808 22.338 1.2663 1.0520 -0.6323 +30657TIP3 OH246593 5.641 0.478 3.246 -0.1191 0.1103 0.1519 +30657TIP3 H146594 5.622 0.536 3.320 -1.7035 -0.6274 0.3643 +30657TIP3 H246595 5.639 0.390 3.283 0.6748 -0.1875 -0.4745 +30658TIP3 OH246596 5.341 2.640 3.622 0.2388 -0.1769 -0.1851 +30658TIP3 H146597 5.338 2.735 3.620 -2.6419 -0.0685 2.4495 +30658TIP3 H246598 5.354 2.614 3.530 2.4717 2.6688 -0.8020 +30659TIP3 OH246599 2.859 0.617 0.013 0.1392 0.3314 -0.3388 +30659TIP3 H146600 2.927 0.568 0.059 -0.0395 -1.7202 -2.0882 +30659TIP3 H246601 2.905 0.662 -0.057 -0.0797 0.2472 -0.5391 +30660TIP3 OH246602 6.342 7.120 0.453 0.2536 -0.3836 0.1396 +30660TIP3 H146603 6.249 7.129 0.475 -0.0508 -0.1098 -1.1865 +30660TIP3 H246604 6.342 7.095 0.361 1.5075 0.0446 0.0138 +30661TIP3 OH246605 9.376 9.327 20.999 0.3897 -0.3436 -0.1792 +30661TIP3 H146606 9.419 9.250 21.037 -2.1469 -0.7531 2.1929 +30661TIP3 H246607 9.338 9.295 20.917 0.1702 -1.3934 0.3150 +30662TIP3 OH246608 5.025 9.237 1.008 -0.7432 -0.1457 -0.1917 +30662TIP3 H146609 4.973 9.280 1.076 -0.2802 1.1297 -0.6092 +30662TIP3 H246610 4.960 9.200 0.948 -1.1517 -0.5955 0.5099 +30663TIP3 OH246611 10.094 10.414 0.142 -0.1581 -0.2713 -0.5621 +30663TIP3 H146612 10.050 10.455 0.216 0.4426 -0.9322 0.1922 +30663TIP3 H246613 10.074 10.470 0.067 0.1723 1.0694 0.3168 +30664TIP3 OH246614 9.282 6.370 19.743 -0.2640 -0.3215 -0.7207 +30664TIP3 H146615 9.376 6.368 19.728 -0.0492 -1.5526 0.5303 +30664TIP3 H246616 9.246 6.310 19.678 0.0560 -1.3891 0.0569 +30665TIP3 OH246617 10.135 3.820 20.939 0.3704 0.1418 0.1038 +30665TIP3 H146618 10.136 3.859 20.851 2.1883 -0.2339 -0.0711 +30665TIP3 H246619 10.067 3.869 20.985 1.1014 2.0729 -0.7580 +30666TIP3 OH246620 8.953 10.223 2.890 0.0137 0.0468 -0.2587 +30666TIP3 H146621 8.927 10.144 2.937 3.4136 -1.6652 -0.9659 +30666TIP3 H246622 8.898 10.223 2.811 0.2146 -1.8523 -0.4415 +30667TIP3 OH246623 7.677 6.510 0.822 -0.5554 0.2892 0.7686 +30667TIP3 H146624 7.716 6.582 0.872 0.3050 0.0115 0.5217 +30667TIP3 H246625 7.726 6.509 0.740 -0.2148 -0.8977 0.9706 +30668TIP3 OH246626 3.511 3.055 2.284 0.0767 0.3999 -0.1421 +30668TIP3 H146627 3.587 3.060 2.225 -0.7598 2.1202 -1.1555 +30668TIP3 H246628 3.435 3.061 2.226 -0.7873 1.8212 1.0558 +30669TIP3 OH246629 3.287 0.994 3.211 0.4490 -0.4468 0.4078 +30669TIP3 H146630 3.261 0.910 3.248 -1.1592 -1.3878 -2.6032 +30669TIP3 H246631 3.356 0.973 3.148 0.0845 0.5090 -0.3287 +30670TIP3 OH246632 3.861 6.964 22.268 0.3981 0.3020 0.7898 +30670TIP3 H146633 3.903 6.953 22.353 2.1031 0.5689 0.0292 +30670TIP3 H246634 3.781 7.013 22.287 1.0667 0.9228 2.1708 +30671TIP3 OH246635 0.136 9.247 22.269 -0.5959 0.4603 -0.0839 +30671TIP3 H146636 0.224 9.283 22.258 -0.7333 1.0955 0.7670 +30671TIP3 H246637 0.136 9.210 22.358 -1.1813 0.4632 -0.0797 +30672TIP3 OH246638 0.989 5.232 2.471 -0.2549 -0.2113 0.0192 +30672TIP3 H146639 0.951 5.260 2.388 1.1467 -0.8724 -0.8806 +30672TIP3 H246640 0.925 5.171 2.507 -1.2714 0.7252 -0.1408 +30673TIP3 OH246641 1.464 3.965 2.982 0.2228 0.6026 0.5288 +30673TIP3 H146642 1.394 3.931 2.927 1.1380 0.0046 -0.3028 +30673TIP3 H246643 1.536 3.902 2.971 0.4724 0.5201 2.3311 +30674TIP3 OH246644 10.474 10.502 2.599 -0.1548 0.5896 -0.1212 +30674TIP3 H146645 10.380 10.495 2.580 -0.2737 -0.5004 0.7610 +30674TIP3 H246646 10.503 10.411 2.607 0.9067 0.9313 -0.0321 +30675TIP3 OH246647 1.440 9.952 2.713 0.9527 -0.4476 -0.3125 +30675TIP3 H146648 1.486 9.870 2.695 0.0069 -0.6416 -2.0840 +30675TIP3 H246649 1.507 10.020 2.699 1.1019 -0.8054 -1.4768 +30676TIP3 OH246650 1.296 4.582 21.823 0.7654 -0.1197 -0.3057 +30676TIP3 H146651 1.268 4.588 21.731 -0.8024 0.3985 0.1768 +30676TIP3 H246652 1.330 4.669 21.844 -1.2421 0.5563 0.3059 +30677TIP3 OH246653 9.225 4.660 2.955 -0.9893 0.6574 -0.8827 +30677TIP3 H146654 9.246 4.752 2.939 -0.4737 0.3875 -1.8188 +30677TIP3 H246655 9.305 4.613 2.934 -1.6984 -0.1409 -1.8634 +30678TIP3 OH246656 5.964 4.800 20.496 0.4865 0.3164 0.1949 +30678TIP3 H146657 5.978 4.749 20.576 1.0050 0.3426 0.1194 +30678TIP3 H246658 5.896 4.863 20.521 0.0492 -0.2161 0.3705 +30679TIP3 OH246659 11.077 9.517 2.809 -0.2288 -1.0249 0.1013 +30679TIP3 H146660 11.098 9.504 2.716 1.3583 1.4760 -0.0041 +30679TIP3 H246661 10.998 9.572 2.808 1.5946 1.7866 0.0217 +30680TIP3 OH246662 6.930 9.499 2.556 0.0883 0.1842 -0.0455 +30680TIP3 H146663 6.985 9.472 2.483 -0.6863 -0.2944 -0.4733 +30680TIP3 H246664 6.861 9.433 2.559 0.1257 0.1751 1.1483 +30681TIP3 OH246665 2.946 7.278 3.833 -0.1100 0.4267 0.3500 +30681TIP3 H146666 2.885 7.277 3.907 0.0737 -0.8363 0.5005 +30681TIP3 H246667 3.027 7.313 3.869 0.5386 -1.8501 1.2427 +30682TIP3 OH246668 10.368 6.834 19.764 0.1547 -0.0357 0.1013 +30682TIP3 H146669 10.361 6.917 19.716 4.1597 0.6522 0.4141 +30682TIP3 H246670 10.303 6.842 19.834 -1.1540 1.7949 -1.2084 +30683TIP3 OH246671 8.120 1.047 19.927 -0.1186 -0.2203 -0.7619 +30683TIP3 H146672 8.128 0.975 19.865 1.7772 -2.6638 2.0318 +30683TIP3 H246673 8.130 1.006 20.013 1.4230 3.4242 1.0144 +30684TIP3 OH246674 6.112 4.142 20.949 0.1821 0.3004 -0.0329 +30684TIP3 H146675 6.020 4.116 20.948 -0.0278 1.0266 -0.2170 +30684TIP3 H246676 6.130 4.169 20.859 0.6711 -0.1550 -0.0742 +30685TIP3 OH246677 7.164 6.513 4.523 -0.1938 0.1630 0.6567 +30685TIP3 H146678 7.144 6.604 4.503 0.7728 0.1904 -0.2848 +30685TIP3 H246679 7.163 6.509 4.619 -0.5078 1.0969 0.6997 +30686TIP3 OH246680 11.318 8.328 3.068 -0.6849 0.4604 0.1259 +30686TIP3 H146681 11.374 8.363 3.137 -0.4064 -0.1113 0.1892 +30686TIP3 H246682 11.329 8.389 2.995 -0.0170 0.3781 0.1541 +30687TIP3 OH246683 9.614 0.015 20.357 0.1972 0.4986 -0.1001 +30687TIP3 H146684 9.667 0.095 20.360 2.7841 -1.0753 -0.7028 +30687TIP3 H246685 9.656 -0.044 20.420 -2.1726 -0.1659 0.9784 +30688TIP3 OH246686 0.761 6.157 3.439 -0.1528 0.3063 0.2187 +30688TIP3 H146687 0.806 6.231 3.481 0.7142 0.3675 -0.7865 +30688TIP3 H246688 0.831 6.103 3.403 -0.7518 -1.2569 1.2757 +30689TIP3 OH246689 0.918 10.796 22.185 0.0079 0.2462 0.0704 +30689TIP3 H146690 0.882 10.881 22.214 -1.0580 -0.0005 -0.4567 +30689TIP3 H246691 0.848 10.734 22.204 0.9110 -0.5841 0.7414 +30690TIP3 OH246692 10.830 5.457 0.788 0.5029 -0.1736 -0.1932 +30690TIP3 H146693 10.748 5.483 0.828 0.8085 0.8136 -0.1871 +30690TIP3 H246694 10.893 5.454 0.860 0.7849 0.4470 -0.4063 +30691TIP3 OH246695 3.107 6.614 1.037 0.2010 0.1278 0.9494 +30691TIP3 H146696 3.064 6.689 0.995 -0.2614 0.5747 2.1780 +30691TIP3 H246697 3.127 6.645 1.125 -0.2403 -1.2906 1.5734 +30692TIP3 OH246698 8.752 2.039 2.195 0.3790 -0.0436 -0.5419 +30692TIP3 H146699 8.725 2.037 2.287 -0.5974 0.8124 -0.7956 +30692TIP3 H246700 8.755 1.947 2.169 2.2424 -0.4137 0.7669 +30693TIP3 OH246701 8.738 3.827 21.332 0.1763 -0.2599 0.4188 +30693TIP3 H146702 8.741 3.919 21.309 -0.3154 -0.3030 0.1671 +30693TIP3 H246703 8.698 3.784 21.256 -0.4974 -0.5427 0.9155 +30694TIP3 OH246704 2.991 10.538 21.925 0.1616 -0.2928 0.0893 +30694TIP3 H146705 2.976 10.463 21.983 -0.1226 -0.2488 0.0771 +30694TIP3 H246706 2.998 10.613 21.985 -0.5510 -0.1869 0.0426 +30695TIP3 OH246707 9.027 1.499 2.447 -0.5983 -0.6914 -0.1260 +30695TIP3 H146708 8.952 1.495 2.507 -2.2595 -1.2560 -2.1230 +30695TIP3 H246709 9.069 1.413 2.456 -0.4049 -0.5256 0.6899 +30696TIP3 OH246710 6.236 3.082 21.821 -0.2491 0.1321 -0.5359 +30696TIP3 H146711 6.155 3.134 21.825 -0.2290 0.1937 -0.9281 +30696TIP3 H246712 6.250 3.067 21.728 0.2840 0.2659 -0.4802 +30697TIP3 OH246713 4.930 7.925 19.906 -0.6038 -0.2184 0.0185 +30697TIP3 H146714 4.987 7.928 19.829 -0.9574 1.4301 -0.2220 +30697TIP3 H246715 4.990 7.934 19.980 -0.3292 -1.0994 -0.0801 +30698TIP3 OH246716 0.741 5.270 19.173 0.0123 0.3381 0.7032 +30698TIP3 H146717 0.745 5.279 19.269 0.9151 -0.0941 0.7220 +30698TIP3 H246718 0.680 5.197 19.159 -0.8715 1.0259 0.8964 +30699TIP3 OH246719 1.254 6.384 3.622 -0.2246 -0.2122 -0.5537 +30699TIP3 H146720 1.161 6.364 3.611 0.1115 -1.2383 -1.7211 +30699TIP3 H246721 1.296 6.299 3.634 0.6505 0.1911 -0.6745 +30700TIP3 OH246722 5.362 0.395 21.103 0.3655 -0.2982 0.0213 +30700TIP3 H146723 5.396 0.454 21.035 1.1727 0.7033 1.2605 +30700TIP3 H246724 5.297 0.447 21.150 -3.0670 -2.1429 -2.2339 +30701TIP3 OH246725 3.647 1.790 0.418 0.1838 -0.2629 0.1144 +30701TIP3 H146726 3.742 1.786 0.425 0.1289 -0.5175 0.7609 +30701TIP3 H246727 3.622 1.861 0.478 -0.2065 -1.6636 1.6681 +30702TIP3 OH246728 6.933 5.951 20.802 0.2270 0.0394 -0.1521 +30702TIP3 H146729 6.945 6.027 20.745 3.3232 -1.5264 -1.8599 +30702TIP3 H246730 7.004 5.958 20.866 0.6085 -1.3670 -0.3831 +30703TIP3 OH246731 8.926 0.131 0.239 -0.0936 -0.0092 -0.3652 +30703TIP3 H146732 8.900 0.045 0.274 -1.5288 1.0149 1.2558 +30703TIP3 H246733 8.880 0.138 0.155 -0.2459 -0.6614 -0.3405 +30704TIP3 OH246734 10.730 0.811 21.968 0.1276 -0.0158 0.5219 +30704TIP3 H146735 10.739 0.894 22.014 -0.5066 -0.0703 0.7603 +30704TIP3 H246736 10.780 0.749 22.020 0.0215 0.0755 0.7324 +30705TIP3 OH246737 8.280 9.849 1.625 0.1050 0.7430 -0.4082 +30705TIP3 H146738 8.193 9.829 1.661 0.8222 0.2133 1.0766 +30705TIP3 H246739 8.303 9.934 1.663 1.9271 -0.9243 2.5295 +30706TIP3 OH246740 1.334 7.963 21.647 0.2805 0.6298 -0.4734 +30706TIP3 H146741 1.326 7.945 21.553 -0.4167 -0.1737 -0.2721 +30706TIP3 H246742 1.254 8.010 21.670 1.0810 2.0822 -0.5391 +30707TIP3 OH246743 9.138 2.605 3.775 -0.1056 -0.0072 -0.0155 +30707TIP3 H146744 9.131 2.510 3.785 -0.8667 0.2647 2.9509 +30707TIP3 H246745 9.230 2.624 3.794 0.3416 -0.2103 -1.8208 +30708TIP3 OH246746 7.012 8.148 21.500 -0.3883 0.0521 -0.0389 +30708TIP3 H146747 6.994 8.168 21.592 -2.8299 0.2697 -0.5054 +30708TIP3 H246748 6.991 8.230 21.454 0.2007 -0.2522 -0.8627 +30709TIP3 OH246749 6.085 8.156 21.299 0.3217 0.5703 0.1121 +30709TIP3 H146750 6.080 8.243 21.260 -0.1465 0.2223 -0.6211 +30709TIP3 H246751 6.111 8.099 21.227 2.3238 0.3405 0.9444 +30710TIP3 OH246752 5.036 5.285 20.949 0.4767 -0.1961 0.7115 +30710TIP3 H146753 5.061 5.198 20.916 -0.0379 -0.0848 -0.0086 +30710TIP3 H246754 5.119 5.327 20.972 0.8765 -0.2486 -0.5549 +30711TIP3 OH246755 10.012 4.559 3.741 -0.3181 0.2140 -0.2873 +30711TIP3 H146756 9.988 4.487 3.800 -1.9339 0.0210 -1.1354 +30711TIP3 H246757 10.074 4.612 3.792 -2.4993 0.6981 2.0508 +30712TIP3 OH246758 5.107 8.893 1.902 0.1722 0.1250 -0.3606 +30712TIP3 H146759 5.105 8.965 1.839 3.5631 -0.5470 -1.4337 +30712TIP3 H246760 5.072 8.818 1.854 0.7917 0.0910 -0.7755 +30713TIP3 OH246761 0.940 3.239 19.559 -0.0128 -0.1676 0.0093 +30713TIP3 H146762 1.003 3.174 19.590 -0.9376 -0.9307 0.3227 +30713TIP3 H246763 0.859 3.218 19.605 -0.5043 0.8032 -0.3890 +30714TIP3 OH246764 3.668 8.662 22.395 -0.0242 -0.9309 -0.1056 +30714TIP3 H146765 3.583 8.685 22.431 -0.4418 2.6104 -2.7247 +30714TIP3 H246766 3.731 8.707 22.451 -0.3192 0.3943 -0.7750 +30715TIP3 OH246767 2.983 11.215 21.278 -0.3522 -0.1474 -0.2990 +30715TIP3 H146768 2.930 11.190 21.202 -1.1536 -0.9636 0.5140 +30715TIP3 H246769 2.924 11.209 21.352 -0.1204 2.5583 0.1983 +30716TIP3 OH246770 1.155 5.521 2.839 0.0921 0.1021 -0.3530 +30716TIP3 H146771 1.160 5.449 2.776 -0.3214 -0.0468 -0.2239 +30716TIP3 H246772 1.240 5.564 2.834 0.6447 -0.8921 0.1653 +30717TIP3 OH246773 10.847 11.356 3.134 0.2224 0.5846 -0.2991 +30717TIP3 H146774 10.938 11.386 3.132 0.6849 -0.5903 1.0784 +30717TIP3 H246775 10.809 11.401 3.209 -0.6140 1.7149 -1.3570 +30718TIP3 OH246776 0.925 9.392 21.797 -0.2038 0.4360 0.2298 +30718TIP3 H146777 0.914 9.297 21.789 -0.5578 0.6198 -2.3852 +30718TIP3 H246778 0.918 9.409 21.891 0.4140 -2.1694 0.8348 +30719TIP3 OH246779 10.900 7.545 1.136 -0.5048 -0.4221 0.0607 +30719TIP3 H146780 10.908 7.630 1.093 -0.3532 -0.3298 0.2661 +30719TIP3 H246781 10.983 7.501 1.118 -0.2603 -0.2048 0.6313 +30720TIP3 OH246782 4.977 10.104 22.125 0.3320 -0.7092 0.2184 +30720TIP3 H146783 5.032 10.182 22.127 -0.6099 -0.0409 0.7151 +30720TIP3 H246784 5.037 10.032 22.144 1.3915 -0.2446 -1.1367 +30721TIP3 OH246785 7.829 4.938 20.449 0.1321 -0.5043 -0.1692 +30721TIP3 H146786 7.794 5.025 20.428 0.5515 -0.8591 -2.6324 +30721TIP3 H246787 7.911 4.955 20.495 0.0962 0.4037 -0.4240 +30722TIP3 OH246788 11.028 0.351 0.465 -0.1253 -0.3724 0.1327 +30722TIP3 H146789 11.019 0.266 0.507 0.0332 -1.1977 -1.4013 +30722TIP3 H246790 10.982 0.341 0.381 0.0331 0.9993 -0.1413 +30723TIP3 OH246791 6.052 2.471 2.327 -0.6217 0.1052 0.1421 +30723TIP3 H146792 5.971 2.446 2.373 -1.3497 -0.0933 -1.1887 +30723TIP3 H246793 6.105 2.392 2.327 -1.1139 -0.2340 -0.3506 +30724TIP3 OH246794 3.506 2.568 3.174 -0.2052 -0.2787 -0.2314 +30724TIP3 H146795 3.457 2.486 3.182 -0.9239 0.0927 -0.7440 +30724TIP3 H246796 3.598 2.541 3.175 -0.4315 -1.0671 -0.1108 +30725TIP3 OH246797 3.401 9.344 2.501 0.2727 0.9668 -0.2067 +30725TIP3 H146798 3.382 9.364 2.593 1.0045 -1.3372 0.5049 +30725TIP3 H246799 3.479 9.395 2.482 -0.0869 1.7474 0.3108 +30726TIP3 OH246800 7.554 0.739 3.203 0.3106 -0.7911 0.6444 +30726TIP3 H146801 7.627 0.732 3.264 0.1121 0.0771 1.0056 +30726TIP3 H246802 7.476 0.722 3.256 0.0558 0.9284 0.8969 +30727TIP3 OH246803 11.335 6.876 1.976 0.0761 0.1493 0.5941 +30727TIP3 H146804 11.310 6.858 2.066 -1.0013 -0.4776 0.1936 +30727TIP3 H246805 11.332 6.790 1.933 -0.6007 0.6026 -0.3039 +30728TIP3 OH246806 2.170 5.851 1.255 0.0380 0.3071 -0.1746 +30728TIP3 H146807 2.231 5.906 1.304 -0.3318 0.2935 0.2981 +30728TIP3 H246808 2.110 5.816 1.320 1.9772 -3.0325 0.0610 +30729TIP3 OH246809 0.718 10.735 19.839 0.3999 -0.1559 -0.7999 +30729TIP3 H146810 0.767 10.669 19.790 0.2667 0.2162 -1.4475 +30729TIP3 H246811 0.738 10.818 19.795 1.8450 0.5122 0.9392 +30730TIP3 OH246812 3.624 2.902 2.496 -0.7535 0.3763 0.0020 +30730TIP3 H146813 3.555 2.896 2.562 -1.3214 1.6272 -0.4480 +30730TIP3 H246814 3.584 2.947 2.422 -0.3651 -1.6900 -1.5718 +30731TIP3 OH246815 3.514 7.057 4.025 -0.3292 0.6978 -0.9994 +30731TIP3 H146816 3.457 6.980 4.010 -2.5012 1.3975 2.6100 +30731TIP3 H246817 3.497 7.113 3.949 -2.6976 -0.1970 -1.2344 +30732TIP3 OH246818 10.546 6.542 3.284 0.0178 0.5104 -0.8954 +30732TIP3 H146819 10.560 6.613 3.222 -0.3167 1.5592 0.1928 +30732TIP3 H246820 10.532 6.585 3.368 1.6734 -0.8898 0.1773 +30733TIP3 OH246821 7.098 3.537 22.079 -0.4055 -0.8235 0.3300 +30733TIP3 H146822 7.168 3.600 22.097 -1.2115 1.3654 -3.2072 +30733TIP3 H246823 7.058 3.521 22.165 2.4978 0.0944 2.0180 +30734TIP3 OH246824 5.359 0.998 22.521 -0.1746 -0.0582 -0.0786 +30734TIP3 H146825 5.346 1.036 22.434 -0.4331 1.1869 0.4906 +30734TIP3 H246826 5.446 1.026 22.547 -0.2836 -0.0429 0.2658 +30735TIP3 OH246827 3.891 10.004 1.124 0.1421 -0.0711 0.1374 +30735TIP3 H146828 3.890 10.096 1.149 0.6482 -0.2310 0.7958 +30735TIP3 H246829 3.978 9.989 1.088 0.0493 -0.2829 -0.0030 +30736TIP3 OH246830 7.037 2.632 20.082 -0.3827 -0.1451 -0.1074 +30736TIP3 H146831 7.129 2.624 20.060 -0.3647 1.4509 -0.6951 +30736TIP3 H246832 6.990 2.608 20.002 -0.5577 -2.2115 0.5518 +30737TIP3 OH246833 1.255 1.869 0.486 -0.0304 -0.3418 -0.1977 +30737TIP3 H146834 1.294 1.908 0.407 -0.4057 -2.6831 -1.6417 +30737TIP3 H246835 1.323 1.878 0.553 1.8521 -1.5541 -1.8182 +30738TIP3 OH246836 7.505 1.081 19.054 -0.1369 0.3360 0.2073 +30738TIP3 H146837 7.456 1.131 18.988 1.7792 1.9943 -0.0346 +30738TIP3 H246838 7.585 1.054 19.009 0.1142 -0.5954 1.1738 +30739TIP3 OH246839 11.359 6.083 21.345 0.0796 0.6751 0.6507 +30739TIP3 H146840 11.266 6.063 21.356 0.3071 -1.4233 -0.6802 +30739TIP3 H246841 11.401 6.042 21.421 0.2739 -2.1114 -0.8286 +30740TIP3 OH246842 0.585 8.382 1.621 -1.0904 -0.7788 0.1427 +30740TIP3 H146843 0.649 8.411 1.556 -1.6455 -0.2824 -0.1983 +30740TIP3 H246844 0.614 8.295 1.648 -1.0868 -1.1754 -1.0845 +30741TIP3 OH246845 6.317 8.112 1.586 0.0819 0.6950 -0.4299 +30741TIP3 H146846 6.224 8.099 1.566 0.3165 -3.2874 0.3546 +30741TIP3 H246847 6.323 8.205 1.611 -3.0572 1.8783 -3.2308 +30742TIP3 OH246848 7.308 0.105 0.952 -0.7009 0.1344 0.0998 +30742TIP3 H146849 7.236 0.108 1.015 -0.0992 -0.1809 0.8050 +30742TIP3 H246850 7.267 0.074 0.871 -1.3750 0.0559 0.4630 +30743TIP3 OH246851 5.727 8.659 4.143 0.1086 -0.1056 0.1019 +30743TIP3 H146852 5.785 8.673 4.068 1.4432 0.0845 1.1314 +30743TIP3 H246853 5.644 8.699 4.117 0.9011 1.0079 -0.8147 +30744TIP3 OH246854 7.217 3.849 3.183 0.3061 -0.2134 -0.5452 +30744TIP3 H146855 7.177 3.936 3.181 1.4202 0.3195 -0.4817 +30744TIP3 H246856 7.239 3.834 3.275 1.9420 0.3361 -0.8042 +30745TIP3 OH246857 0.256 5.230 19.702 0.2866 0.0905 0.6709 +30745TIP3 H146858 0.220 5.179 19.775 -0.1358 -0.0532 0.3678 +30745TIP3 H246859 0.195 5.303 19.692 -0.0987 -0.3154 -0.0368 +30746TIP3 OH246860 8.853 10.606 3.180 -0.0528 0.2122 0.5867 +30746TIP3 H146861 8.855 10.589 3.274 0.4178 0.1769 0.5709 +30746TIP3 H246862 8.914 10.543 3.142 -0.3197 0.1541 0.2454 +30747TIP3 OH246863 10.206 2.826 0.119 0.3110 0.3040 0.0202 +30747TIP3 H146864 10.204 2.756 0.183 0.5015 -0.3063 -0.6228 +30747TIP3 H246865 10.287 2.812 0.070 1.1775 1.9190 0.8940 +30748TIP3 OH246866 11.602 0.191 1.744 -0.0639 -0.1653 -0.6150 +30748TIP3 H146867 11.564 0.140 1.672 0.4231 -1.3999 -0.0357 +30748TIP3 H246868 11.567 0.150 1.823 2.1896 -1.1833 -0.0625 +30749TIP3 OH246869 6.770 10.611 2.150 -0.0145 0.2038 0.0710 +30749TIP3 H146870 6.770 10.589 2.243 0.2919 2.2358 0.6082 +30749TIP3 H246871 6.863 10.620 2.127 -0.0926 -0.1144 -0.3870 +30750TIP3 OH246872 7.254 9.748 19.709 0.4163 0.5071 -0.3547 +30750TIP3 H146873 7.177 9.711 19.666 0.1055 0.9821 -0.2026 +30750TIP3 H246874 7.237 9.736 19.803 0.8587 -0.0518 -0.3404 +30751TIP3 OH246875 7.732 7.954 3.731 -0.4535 -0.0083 -0.1035 +30751TIP3 H146876 7.754 7.873 3.686 0.4794 0.3086 -0.2458 +30751TIP3 H246877 7.638 7.949 3.747 -0.2829 -1.4453 0.5470 +30752TIP3 OH246878 3.789 6.491 1.834 -0.3156 0.4757 -0.3580 +30752TIP3 H146879 3.788 6.533 1.920 0.9877 1.9320 -1.0084 +30752TIP3 H246880 3.711 6.435 1.834 -0.8575 1.1527 1.4112 +30753TIP3 OH246881 7.724 8.590 1.645 0.6072 -0.6582 0.5620 +30753TIP3 H146882 7.636 8.558 1.663 0.8132 -0.9908 1.0149 +30753TIP3 H246883 7.747 8.642 1.722 0.8965 -0.7659 0.5483 +30754TIP3 OH246884 10.535 9.885 18.892 0.2564 0.5888 0.1168 +30754TIP3 H146885 10.586 9.926 18.823 0.0172 2.2809 0.9002 +30754TIP3 H246886 10.600 9.850 18.953 0.4635 0.2314 -0.3074 +30755TIP3 OH246887 6.472 7.851 0.628 -0.9287 0.4794 0.1042 +30755TIP3 H146888 6.436 7.819 0.711 -1.2875 0.0449 -0.2122 +30755TIP3 H246889 6.565 7.864 0.646 -0.8969 -0.1326 0.4223 +30756TIP3 OH246890 0.956 0.221 2.249 0.2490 -0.0462 0.0632 +30756TIP3 H146891 1.009 0.251 2.323 0.5252 -0.6238 0.1013 +30756TIP3 H246892 0.882 0.176 2.288 0.7559 -0.9681 -0.0079 +30757TIP3 OH246893 2.911 4.980 20.576 -0.4498 -0.2525 0.4605 +30757TIP3 H146894 2.888 4.966 20.484 -1.5367 2.1541 0.2801 +30757TIP3 H246895 2.827 4.975 20.622 -0.5448 2.2514 0.7242 +30758TIP3 OH246896 9.814 5.146 19.813 0.8036 0.4297 0.2968 +30758TIP3 H146897 9.857 5.130 19.729 -0.4449 -2.7995 0.1302 +30758TIP3 H246898 9.769 5.230 19.802 0.5525 0.0258 -2.3129 +30759TIP3 OH246899 5.981 7.360 3.298 -0.5844 1.1373 -0.1373 +30759TIP3 H146900 5.929 7.438 3.284 -0.0538 1.4317 -0.5023 +30759TIP3 H246901 6.019 7.371 3.386 -2.3120 0.2193 0.7849 +30760TIP3 OH246902 11.399 1.559 2.694 0.0324 -0.3308 -0.8863 +30760TIP3 H146903 11.317 1.540 2.739 0.4528 -0.1135 -0.0241 +30760TIP3 H246904 11.371 1.601 2.612 -0.7290 -0.6194 -0.7836 +30761TIP3 OH246905 0.221 8.848 0.849 -0.0902 -0.0496 -0.8892 +30761TIP3 H146906 0.292 8.878 0.906 -0.7288 0.7970 -0.5191 +30761TIP3 H246907 0.239 8.755 0.836 0.2896 -0.1782 0.3950 +30762TIP3 OH246908 6.108 9.442 22.012 0.2882 0.1292 0.6397 +30762TIP3 H146909 6.183 9.430 22.070 -0.2252 -0.8629 1.1212 +30762TIP3 H246910 6.103 9.361 21.961 1.9136 1.6925 -2.2808 +30763TIP3 OH246911 0.644 1.098 1.192 0.1583 -0.0004 -0.8657 +30763TIP3 H146912 0.596 1.180 1.191 0.4063 0.3103 2.2563 +30763TIP3 H246913 0.593 1.041 1.251 3.1319 0.1835 2.2241 +30764TIP3 OH246914 7.105 9.737 0.856 -0.0610 -0.3023 0.5195 +30764TIP3 H146915 7.037 9.676 0.825 -0.7855 -0.4306 2.2565 +30764TIP3 H246916 7.177 9.680 0.881 0.7342 -0.1670 -1.2972 +30765TIP3 OH246917 5.458 10.443 18.806 0.0251 -0.4255 0.5356 +30765TIP3 H146918 5.380 10.419 18.755 0.0385 1.2601 -0.3542 +30765TIP3 H246919 5.532 10.419 18.750 0.0364 1.9231 -0.6135 +30766TIP3 OH246920 1.205 0.230 19.904 -0.5365 -0.4712 0.1307 +30766TIP3 H146921 1.130 0.290 19.910 -0.5109 -0.4741 0.5297 +30766TIP3 H246922 1.218 0.200 19.994 -0.6918 -1.2509 -0.1008 +30767TIP3 OH246923 2.519 10.483 1.956 0.2424 -0.6159 0.0438 +30767TIP3 H146924 2.434 10.527 1.968 1.0339 0.5548 1.8800 +30767TIP3 H246925 2.584 10.552 1.969 1.5082 -1.7028 -0.2788 +30768TIP3 OH246926 0.032 10.193 21.577 0.0238 0.0188 -0.3995 +30768TIP3 H146927 0.027 10.218 21.485 -1.0068 -0.1439 -0.4047 +30768TIP3 H246928 0.086 10.114 21.577 -0.9839 -0.6941 -1.0382 +30769TIP3 OH246929 6.440 1.426 21.416 -0.2660 0.2273 -0.2874 +30769TIP3 H146930 6.523 1.404 21.457 -0.7253 -0.7111 0.1730 +30769TIP3 H246931 6.458 1.427 21.322 0.2087 -0.1838 -0.2008 +30770TIP3 OH246932 1.708 0.640 2.909 0.1812 -0.0709 0.1297 +30770TIP3 H146933 1.709 0.706 2.839 -0.1403 0.3704 0.5400 +30770TIP3 H246934 1.618 0.641 2.942 0.3356 -0.2704 0.5582 +30771TIP3 OH246935 7.852 10.562 2.695 0.6516 -0.1508 -0.2811 +30771TIP3 H146936 7.826 10.650 2.669 1.5090 0.4239 0.7651 +30771TIP3 H246937 7.945 10.568 2.714 0.5827 -1.1273 0.4664 +30772TIP3 OH246938 6.503 0.740 2.348 -0.5080 0.3012 -0.2317 +30772TIP3 H146939 6.535 0.697 2.269 -0.1770 -0.1225 0.1320 +30772TIP3 H246940 6.408 0.734 2.342 -0.4688 -0.3220 -0.2700 +30773TIP3 OH246941 2.205 11.237 21.717 -0.5242 0.3295 -0.4482 +30773TIP3 H146942 2.240 11.159 21.760 -2.9185 -0.5025 0.2016 +30773TIP3 H246943 2.116 11.212 21.692 -0.1050 1.5860 -3.7749 +30774TIP3 OH246944 4.952 5.237 2.614 0.2040 0.5306 0.3975 +30774TIP3 H146945 4.989 5.314 2.572 -0.4372 0.3813 -0.4610 +30774TIP3 H246946 5.019 5.209 2.677 1.6947 0.0829 -1.3115 +30775TIP3 OH246947 8.867 6.734 21.619 0.0397 0.0366 0.0943 +30775TIP3 H146948 8.828 6.672 21.558 -0.1144 -0.4840 0.7104 +30775TIP3 H246949 8.844 6.700 21.705 -2.1570 2.2476 0.4908 +30776TIP3 OH246950 0.877 4.420 3.097 -0.0330 -0.3752 0.5112 +30776TIP3 H146951 0.924 4.368 3.161 1.0501 -0.2560 -0.1579 +30776TIP3 H246952 0.920 4.400 3.013 0.4412 1.5837 0.2346 +30777TIP3 OH246953 2.368 6.809 19.293 -0.0254 -0.2754 0.4643 +30777TIP3 H146954 2.353 6.798 19.387 1.8821 0.3588 0.8770 +30777TIP3 H246955 2.374 6.904 19.280 -0.4919 -0.3469 -0.3458 +30778TIP3 OH246956 7.061 9.703 3.998 -0.2942 0.2926 -0.1613 +30778TIP3 H146957 6.980 9.749 3.977 0.0488 0.4445 -1.1653 +30778TIP3 H246958 7.101 9.685 3.914 -0.3271 -1.7033 0.1975 +30779TIP3 OH246959 5.299 9.415 2.533 0.4601 0.7089 -0.2674 +30779TIP3 H146960 5.373 9.380 2.583 0.7166 1.1275 -0.3519 +30779TIP3 H246961 5.291 9.356 2.458 0.6362 0.5966 -0.1987 +30780TIP3 OH246962 2.307 4.571 0.300 0.2921 -0.2255 -0.2216 +30780TIP3 H146963 2.236 4.507 0.292 0.0196 0.0912 -0.3850 +30780TIP3 H246964 2.305 4.620 0.217 0.1820 0.3097 0.0896 +30781TIP3 OH246965 11.242 5.035 0.798 -0.1003 -0.1101 0.0066 +30781TIP3 H146966 11.239 4.944 0.770 0.9847 -1.6420 4.1199 +30781TIP3 H246967 11.324 5.043 0.846 -1.5942 2.0582 2.4556 +30782TIP3 OH246968 7.636 11.158 20.342 -0.2865 0.1675 0.2771 +30782TIP3 H146969 7.724 11.135 20.314 0.1724 0.0181 1.7509 +30782TIP3 H246970 7.591 11.185 20.262 1.0655 0.1710 -0.5037 +30783TIP3 OH246971 5.996 7.056 22.010 -0.5412 -0.0855 -0.0869 +30783TIP3 H146972 5.994 6.997 21.935 2.1501 1.0249 -1.1948 +30783TIP3 H246973 5.926 7.119 21.993 -1.0171 -0.7981 -0.8351 +30784TIP3 OH246974 8.245 0.227 0.627 -0.3516 0.4382 0.1939 +30784TIP3 H146975 8.326 0.176 0.636 -0.9487 -0.7447 -0.8807 +30784TIP3 H246976 8.187 0.189 0.693 -0.7045 -0.0954 -0.4196 +30785TIP3 OH246977 7.641 10.081 1.307 0.1580 0.1085 0.0715 +30785TIP3 H146978 7.613 10.001 1.263 0.6825 0.6310 -1.2713 +30785TIP3 H246979 7.561 10.131 1.319 -0.0258 -0.1473 -0.0881 +30786TIP3 OH246980 5.195 6.753 2.881 0.2416 -0.3258 -0.0533 +30786TIP3 H146981 5.103 6.730 2.868 -0.1766 1.9375 -1.7250 +30786TIP3 H246982 5.193 6.843 2.913 1.8681 0.4798 -1.9864 +30787TIP3 OH246983 7.969 0.232 2.159 -0.2240 0.3755 0.1386 +30787TIP3 H146984 8.049 0.192 2.191 0.2511 1.9841 1.0848 +30787TIP3 H246985 7.998 0.295 2.093 -0.7499 0.6349 0.1470 +30788TIP3 OH246986 6.313 6.382 2.452 0.1758 0.0971 0.0689 +30788TIP3 H146987 6.224 6.350 2.465 -0.1889 1.2825 0.7398 +30788TIP3 H246988 6.302 6.463 2.402 1.0053 -0.4907 -1.0919 +30789TIP3 OH246989 5.053 0.772 2.772 -0.2806 -0.5156 -0.2404 +30789TIP3 H146990 4.977 0.727 2.734 0.2896 -0.5914 -1.3292 +30789TIP3 H246991 5.115 0.780 2.699 0.2382 0.6974 0.3162 +30790TIP3 OH246992 6.928 9.337 19.548 0.7000 -0.2127 0.1721 +30790TIP3 H146993 6.894 9.356 19.460 0.8487 -0.0902 0.1399 +30790TIP3 H246994 6.893 9.407 19.603 -1.4321 -1.6033 0.7349 +30791TIP3 OH246995 2.434 2.502 0.152 -0.3374 -0.4144 0.4816 +30791TIP3 H146996 2.424 2.461 0.237 -2.3461 -1.3552 -0.1424 +30791TIP3 H246997 2.447 2.429 0.091 3.3681 0.3482 0.1768 +30792TIP3 OH246998 2.808 5.601 20.526 0.6274 -0.1390 0.0039 +30792TIP3 H146999 2.731 5.580 20.579 0.4936 0.1952 -0.0540 +30792TIP3 H247000 2.861 5.521 20.527 -0.4714 -0.9430 -1.2578 +30793TIP3 OH247001 4.783 5.952 1.961 0.1908 -0.7347 0.1466 +30793TIP3 H147002 4.848 6.012 1.926 0.6967 -0.8970 0.8042 +30793TIP3 H247003 4.831 5.895 2.020 -0.3772 -1.4636 -0.0770 +30794TIP3 OH247004 9.919 4.728 19.929 0.2375 0.2589 0.2979 +30794TIP3 H147005 9.947 4.716 20.020 -0.9446 0.6390 0.7301 +30794TIP3 H247006 9.873 4.812 19.929 -1.0678 -0.4195 -0.3119 +30795TIP3 OH247007 6.718 5.497 2.482 0.0143 0.0210 0.2909 +30795TIP3 H147008 6.782 5.428 2.499 0.8281 0.8383 0.5943 +30795TIP3 H247009 6.767 5.565 2.436 -0.4280 1.0009 1.2287 +30796TIP3 OH247010 10.703 9.274 1.610 0.3824 0.8053 -0.0094 +30796TIP3 H147011 10.732 9.281 1.701 -1.3644 -0.0727 0.6605 +30796TIP3 H247012 10.770 9.222 1.567 1.5813 1.8111 0.5826 +30797TIP3 OH247013 2.960 11.040 1.868 -0.6345 -0.3880 0.7459 +30797TIP3 H147014 3.013 10.996 1.935 -0.0533 1.8705 1.8692 +30797TIP3 H247015 2.900 11.096 1.918 0.7723 2.4542 -0.5350 +30798TIP3 OH247016 4.205 4.712 2.874 0.1489 -0.0452 -0.3643 +30798TIP3 H147017 4.152 4.713 2.794 2.8116 -1.4903 -2.3055 +30798TIP3 H247018 4.285 4.760 2.851 0.8165 -0.1107 1.5958 +30799TIP3 OH247019 6.737 4.190 3.257 0.3788 0.3004 0.5236 +30799TIP3 H147020 6.795 4.128 3.301 0.8491 0.6036 0.3429 +30799TIP3 H247021 6.649 4.162 3.281 0.6269 0.5384 1.7679 +30800TIP3 OH247022 4.996 4.346 20.920 -0.3753 -0.0805 0.6161 +30800TIP3 H147023 5.068 4.289 20.895 -0.7420 -0.4660 0.4279 +30800TIP3 H247024 4.919 4.306 20.882 -1.0792 -1.0781 2.9105 +30801TIP3 OH247025 11.388 9.774 2.172 -0.2117 0.0696 0.6443 +30801TIP3 H147026 11.471 9.817 2.194 0.6646 -0.5988 -1.1292 +30801TIP3 H247027 11.360 9.817 2.091 -1.9865 0.7345 1.5491 +30802TIP3 OH247028 2.136 8.553 20.996 0.6832 0.2434 -0.5177 +30802TIP3 H147029 2.123 8.468 20.954 -2.2788 -0.3854 1.3361 +30802TIP3 H247030 2.083 8.614 20.944 -0.1068 0.1800 0.1894 +30803TIP3 OH247031 0.792 7.688 21.798 -0.7191 0.0745 -0.7864 +30803TIP3 H147032 0.772 7.643 21.715 2.1520 -0.9610 -1.0188 +30803TIP3 H247033 0.885 7.674 21.811 -0.7615 1.6219 1.8479 +30804TIP3 OH247034 7.594 6.909 2.455 -0.2138 0.7105 0.2901 +30804TIP3 H147035 7.606 6.866 2.370 2.3931 2.4127 -0.3306 +30804TIP3 H247036 7.530 6.854 2.501 0.9175 -2.2765 -1.4042 +30805TIP3 OH247037 7.840 3.004 22.197 0.5312 -0.0936 -0.4706 +30805TIP3 H147038 7.756 2.998 22.152 -0.0239 -0.3934 0.5529 +30805TIP3 H247039 7.831 2.944 22.272 1.7924 -0.4142 -0.5518 +30806TIP3 OH247040 3.181 2.099 22.431 0.4978 0.2325 -0.0446 +30806TIP3 H147041 3.239 2.148 22.489 -0.8399 0.7374 0.9213 +30806TIP3 H247042 3.219 2.011 22.427 1.2124 0.4963 0.7133 +30807TIP3 OH247043 3.279 3.473 3.553 0.3745 -0.4081 0.2757 +30807TIP3 H147044 3.304 3.559 3.521 0.8943 -0.7420 -0.2362 +30807TIP3 H247045 3.352 3.416 3.528 0.9874 -0.6209 2.3675 +30808TIP3 OH247046 3.306 11.320 21.591 -0.2745 0.1075 0.4699 +30808TIP3 H147047 3.286 11.285 21.503 1.5344 0.3878 -0.0841 +30808TIP3 H247048 3.348 11.248 21.636 0.6847 0.6036 0.3810 +30809TIP3 OH247049 0.174 10.228 18.736 0.3991 -0.3841 -0.7918 +30809TIP3 H147050 0.167 10.165 18.664 1.0670 0.1161 -1.3064 +30809TIP3 H247051 0.134 10.308 18.700 0.9365 -0.0676 -0.6869 +30810TIP3 OH247052 6.910 11.010 1.834 -0.6991 -0.0658 0.2195 +30810TIP3 H147053 6.825 10.992 1.875 -0.1966 2.1839 2.4746 +30810TIP3 H247054 6.947 11.081 1.886 2.2545 -0.4392 -1.1866 +30811TIP3 OH247055 5.226 9.270 1.853 0.4098 0.4343 -0.0024 +30811TIP3 H147056 5.159 9.326 1.816 -0.0582 0.9735 1.5714 +30811TIP3 H247057 5.269 9.230 1.778 -2.5555 -1.0257 -1.0665 +30812TIP3 OH247058 5.788 8.088 3.394 -0.3273 0.2145 -0.1578 +30812TIP3 H147059 5.813 8.051 3.310 -0.5456 -0.0854 -0.0903 +30812TIP3 H247060 5.852 8.158 3.409 1.5933 -1.6769 0.8518 +30813TIP3 OH247061 6.315 3.118 22.102 0.6186 0.6584 0.1816 +30813TIP3 H147062 6.340 3.152 22.017 -0.2552 2.3905 0.5749 +30813TIP3 H247063 6.220 3.107 22.097 0.1858 2.9878 1.5878 +30814TIP3 OH247064 5.061 4.139 21.457 0.4806 -0.0914 0.1662 +30814TIP3 H147065 5.081 4.220 21.505 2.1797 -0.2408 -0.1994 +30814TIP3 H247066 4.986 4.162 21.402 0.4070 0.9879 0.6793 +30815TIP3 OH247067 6.795 2.094 2.257 0.2556 -0.1719 0.1297 +30815TIP3 H147068 6.732 2.028 2.286 -2.5743 2.7575 1.2552 +30815TIP3 H247069 6.865 2.091 2.322 -0.8617 -0.6634 1.3448 +30816TIP3 OH247070 1.119 0.898 3.329 -0.3687 -0.2029 0.0473 +30816TIP3 H147071 1.036 0.936 3.356 -1.1824 -2.6364 1.3019 +30816TIP3 H247072 1.176 0.973 3.313 -2.5892 1.5208 -0.2149 +30817TIP3 OH247073 5.092 3.801 0.939 0.1901 -0.0996 0.0903 +30817TIP3 H147074 5.163 3.749 0.978 1.7859 1.5589 -0.4554 +30817TIP3 H247075 5.133 3.843 0.863 -1.1820 1.4880 0.1758 +30818TIP3 OH247076 0.914 10.653 19.577 -0.4786 0.7332 -0.7562 +30818TIP3 H147077 0.902 10.569 19.622 0.2991 0.1421 -1.5994 +30818TIP3 H247078 0.848 10.652 19.508 -0.5033 0.8440 -0.7328 +30819TIP3 OH247079 4.191 3.182 1.553 0.4516 -0.1880 0.3942 +30819TIP3 H147080 4.271 3.235 1.557 -0.5940 1.4765 0.2479 +30819TIP3 H247081 4.166 3.182 1.461 -1.8931 2.8310 0.8987 +30820TIP3 OH247082 2.508 10.551 1.316 0.1313 -0.4483 0.1836 +30820TIP3 H147083 2.460 10.633 1.326 -3.0104 -1.7282 -2.4669 +30820TIP3 H247084 2.456 10.487 1.364 0.0485 -1.6102 -1.3810 +30821TIP3 OH247085 0.848 9.412 19.426 0.3798 0.2072 -0.0006 +30821TIP3 H147086 0.895 9.422 19.509 0.7018 -0.6576 -0.0703 +30821TIP3 H247087 0.760 9.445 19.445 1.2992 2.9418 -0.1975 +30822TIP3 OH247088 3.551 9.449 0.783 -0.0337 0.0671 -0.4460 +30822TIP3 H147089 3.564 9.442 0.689 3.1817 0.8570 -0.1893 +30822TIP3 H247090 3.589 9.369 0.819 -3.0556 -1.2157 0.1898 +30823TIP3 OH247091 11.112 6.884 2.371 0.0403 -0.7449 0.4175 +30823TIP3 H147092 11.170 6.824 2.324 0.8030 0.3606 -0.1243 +30823TIP3 H247093 11.044 6.907 2.307 0.1027 -0.5654 0.4141 +30824TIP3 OH247094 4.340 5.177 1.763 -0.5892 0.2533 0.2762 +30824TIP3 H147095 4.247 5.152 1.758 -0.1654 -1.2232 -0.9898 +30824TIP3 H247096 4.360 5.208 1.675 0.7523 -1.9271 -0.2428 +30825TIP3 OH247097 4.327 7.433 20.128 0.4182 -0.0862 0.0405 +30825TIP3 H147098 4.330 7.528 20.136 1.2295 -0.0191 -0.8385 +30825TIP3 H247099 4.418 7.407 20.114 0.4629 -1.1977 2.0856 +30826TIP3 OH247100 2.933 10.521 20.334 -0.1038 -0.2686 0.4187 +30826TIP3 H147101 2.869 10.591 20.319 -0.1282 -0.2032 0.8117 +30826TIP3 H247102 3.017 10.562 20.317 0.0164 0.3712 2.3405 +30827TIP3 OH247103 4.109 0.309 3.724 0.0066 -0.1498 -0.2559 +30827TIP3 H147104 4.190 0.347 3.756 0.5945 -1.0615 -0.6042 +30827TIP3 H247105 4.114 0.318 3.629 -1.2230 1.5629 -0.1915 +30828TIP3 OH247106 7.526 7.285 3.119 0.1668 0.0173 0.0301 +30828TIP3 H147107 7.534 7.279 3.024 -1.3903 1.7809 -0.2853 +30828TIP3 H247108 7.512 7.379 3.136 2.9930 0.1954 2.2649 +30829TIP3 OH247109 9.352 8.590 3.775 -0.5356 -0.3291 -0.1930 +30829TIP3 H147110 9.321 8.501 3.764 -0.6695 -0.4599 1.0867 +30829TIP3 H247111 9.435 8.582 3.822 -0.5232 0.2164 -0.1066 +30830TIP3 OH247112 3.871 1.479 19.617 -0.3203 -0.5410 -0.0890 +30830TIP3 H147113 3.798 1.439 19.663 -2.0335 1.0741 -1.2137 +30830TIP3 H247114 3.838 1.493 19.528 1.1719 0.6989 -0.4956 +30831TIP3 OH247115 1.562 6.055 22.094 0.5310 0.2861 -0.1144 +30831TIP3 H147116 1.599 5.990 22.153 0.1095 0.1235 -0.0322 +30831TIP3 H247117 1.624 6.128 22.097 -0.0238 0.7345 1.3589 +30832TIP3 OH247118 9.325 2.410 2.025 -0.6537 -0.6945 0.2099 +30832TIP3 H147119 9.328 2.316 2.007 2.7289 -1.1397 2.2776 +30832TIP3 H247120 9.334 2.417 2.120 0.5567 1.7264 0.0053 +30833TIP3 OH247121 0.493 6.105 18.798 0.3517 -0.4735 0.4218 +30833TIP3 H147122 0.497 6.155 18.716 -0.5726 -2.3979 -0.8665 +30833TIP3 H247123 0.543 6.026 18.781 -3.5079 -3.0866 -0.0164 +30834TIP3 OH247124 6.784 1.630 3.258 -0.1518 -0.7848 -0.2925 +30834TIP3 H147125 6.742 1.583 3.330 0.3670 -0.4162 0.2630 +30834TIP3 H247126 6.721 1.696 3.231 0.5133 0.5899 1.3596 +30835TIP3 OH247127 3.230 4.753 0.655 0.4721 -0.5802 -0.7222 +30835TIP3 H147128 3.178 4.820 0.699 2.2231 -0.1882 0.9149 +30835TIP3 H247129 3.179 4.729 0.578 -1.5668 0.5360 0.2039 +30836TIP3 OH247130 6.507 0.623 3.153 0.2081 0.1369 -0.0948 +30836TIP3 H147131 6.573 0.690 3.173 -0.7270 0.9884 0.2763 +30836TIP3 H247132 6.520 0.603 3.061 -1.1193 2.8031 -0.9900 +30837TIP3 OH247133 3.627 1.336 22.014 -0.0604 0.0117 -0.2836 +30837TIP3 H147134 3.717 1.367 22.000 -0.3901 0.6361 -1.1336 +30837TIP3 H247135 3.617 1.264 21.951 -0.8525 1.4175 -1.8669 +30838TIP3 OH247136 6.611 3.624 0.583 0.0316 -0.1766 0.1847 +30838TIP3 H147137 6.657 3.641 0.666 -0.0863 1.4252 -0.0413 +30838TIP3 H247138 6.613 3.529 0.573 2.1686 -0.2462 0.8226 +30839TIP3 OH247139 9.784 0.436 22.057 0.2488 0.0407 -0.1789 +30839TIP3 H147140 9.807 0.414 21.967 -0.7194 0.1153 -0.4561 +30839TIP3 H247141 9.812 0.527 22.068 0.6457 -0.0649 -0.3001 +30840TIP3 OH247142 7.546 8.943 22.316 0.1270 -0.2475 -0.4692 +30840TIP3 H147143 7.485 8.961 22.245 0.1456 0.7476 -0.2535 +30840TIP3 H247144 7.588 9.028 22.333 -0.5827 -0.2091 1.3669 +30841TIP3 OH247145 5.072 4.661 0.977 -0.5524 -0.1819 0.1042 +30841TIP3 H147146 5.067 4.665 1.072 -0.8501 -2.8623 0.2788 +30841TIP3 H247147 5.015 4.731 0.947 -1.2702 0.0489 1.8973 +30842TIP3 OH247148 11.068 9.658 3.459 0.3313 -0.5759 0.3058 +30842TIP3 H147149 11.060 9.714 3.537 -1.5934 0.7106 -0.7327 +30842TIP3 H247150 11.035 9.573 3.487 -0.9139 0.0362 0.7974 +30843TIP3 OH247151 9.779 4.846 3.290 0.5456 0.2331 -0.2966 +30843TIP3 H147152 9.868 4.858 3.258 0.6209 -0.4240 -0.3431 +30843TIP3 H247153 9.724 4.879 3.219 0.7473 3.1927 0.7840 +30844TIP3 OH247154 7.501 8.994 1.038 -0.1004 -0.3140 0.9533 +30844TIP3 H147155 7.435 8.950 0.985 1.6511 -2.1013 0.0884 +30844TIP3 H247156 7.548 8.923 1.082 3.0026 0.5332 -0.6585 +30845TIP3 OH247157 11.337 5.684 0.744 -0.3874 0.0313 0.1890 +30845TIP3 H147158 11.259 5.642 0.780 -0.5641 -0.6063 -0.8896 +30845TIP3 H247159 11.409 5.627 0.768 -0.4267 -0.0700 0.0692 +30846TIP3 OH247160 1.498 11.003 21.759 0.0556 -0.4355 -0.2791 +30846TIP3 H147161 1.565 10.966 21.702 -0.3727 -0.1007 -1.0179 +30846TIP3 H247162 1.469 11.082 21.714 0.8502 0.7431 1.1938 +30847TIP3 OH247163 5.098 9.048 19.247 0.5521 0.4893 -0.1470 +30847TIP3 H147164 5.046 9.127 19.232 1.1681 0.7793 -0.8188 +30847TIP3 H247165 5.048 8.978 19.205 0.6803 0.7623 -0.7622 +30848TIP3 OH247166 7.200 10.923 19.345 0.1119 0.0254 0.2015 +30848TIP3 H147167 7.233 11.004 19.307 -1.7401 0.5527 -0.3922 +30848TIP3 H247168 7.222 10.856 19.281 -0.6739 0.5018 -0.5922 +30849TIP3 OH247169 9.664 2.004 1.222 0.1905 0.6532 -0.6568 +30849TIP3 H147170 9.757 2.005 1.245 0.0945 0.9021 -0.2660 +30849TIP3 H247171 9.662 1.990 1.128 0.6093 0.1075 -0.5860 +30850TIP3 OH247172 7.633 11.405 0.610 0.2413 0.1003 -0.1074 +30850TIP3 H147173 7.593 11.384 0.525 0.2580 1.3033 -0.4202 +30850TIP3 H247174 7.713 11.352 0.612 -0.9725 -1.8298 0.2453 +30851TIP3 OH247175 5.188 5.227 2.796 0.4727 -0.4059 -0.5490 +30851TIP3 H147176 5.158 5.222 2.887 -0.4442 -0.9709 -0.8667 +30851TIP3 H247177 5.203 5.136 2.771 0.1968 -0.2988 -1.1189 +30852TIP3 OH247178 1.259 1.467 1.178 0.4312 0.0081 -0.1986 +30852TIP3 H147179 1.166 1.492 1.183 0.3827 -0.2058 0.0102 +30852TIP3 H247180 1.299 1.508 1.254 0.1768 -1.2461 0.6436 +30853TIP3 OH247181 8.731 10.228 20.229 0.2113 -0.4201 0.5794 +30853TIP3 H147182 8.712 10.152 20.284 2.1679 0.1134 2.1415 +30853TIP3 H247183 8.650 10.279 20.229 -1.0446 -2.3394 -0.2802 +30854TIP3 OH247184 2.598 7.541 2.995 0.0680 0.1135 -0.6485 +30854TIP3 H147185 2.617 7.635 2.992 -1.4163 0.4386 -1.0928 +30854TIP3 H247186 2.600 7.513 2.904 1.0245 -0.4101 -0.4706 +30855TIP3 OH247187 0.453 6.385 0.445 -0.3255 0.4819 -0.0301 +30855TIP3 H147188 0.472 6.305 0.397 0.4022 0.9232 -0.4916 +30855TIP3 H247189 0.426 6.355 0.532 -1.5640 -0.3238 -0.6489 +30856TIP3 OH247190 11.324 6.484 21.693 0.0586 -0.1593 0.0807 +30856TIP3 H147191 11.284 6.561 21.733 1.0602 2.6628 -3.7482 +30856TIP3 H247192 11.251 6.425 21.675 -1.0775 0.8935 1.0999 +30857TIP3 OH247193 6.893 8.534 1.762 0.1359 0.0909 0.7840 +30857TIP3 H147194 6.874 8.517 1.854 0.2478 2.4059 1.3067 +30857TIP3 H247195 6.810 8.563 1.725 0.4763 0.8918 0.6283 +30858TIP3 OH247196 7.178 8.584 3.024 0.4085 0.2180 -0.2521 +30858TIP3 H147197 7.135 8.660 3.062 1.3012 0.4227 0.3913 +30858TIP3 H247198 7.120 8.556 2.953 -0.9585 0.2489 0.8169 +30859TIP3 OH247199 6.354 8.000 1.826 0.0031 -0.1952 -0.6619 +30859TIP3 H147200 6.348 8.045 1.742 1.3740 -0.7927 -1.1129 +30859TIP3 H247201 6.263 7.981 1.850 -0.6353 2.5928 -0.5207 +30860TIP3 OH247202 11.583 4.467 2.935 0.3805 0.8961 -0.2935 +30860TIP3 H147203 11.619 4.446 3.021 0.8804 -0.7908 -0.8766 +30860TIP3 H247204 11.505 4.520 2.954 0.5695 0.6885 1.1742 +30861TIP3 OH247205 1.138 11.045 20.462 0.3963 0.0815 0.6316 +30861TIP3 H147206 1.228 11.072 20.444 0.2969 0.5766 0.8478 +30861TIP3 H247207 1.084 11.111 20.418 0.1429 -0.0475 0.7485 +30862TIP3 OH247208 8.483 9.708 1.255 -0.6288 -0.6777 0.5629 +30862TIP3 H147209 8.473 9.616 1.280 -0.7641 -0.6918 0.4608 +30862TIP3 H247210 8.424 9.755 1.314 0.5157 -0.4967 1.6090 +30863TIP3 OH247211 9.576 1.740 21.885 -0.3744 0.3916 -0.6692 +30863TIP3 H147212 9.547 1.654 21.914 0.7926 -0.0768 -0.8284 +30863TIP3 H247213 9.497 1.793 21.883 -0.8721 -0.2283 0.9786 +30864TIP3 OH247214 4.707 9.869 0.656 0.6144 0.3762 0.0678 +30864TIP3 H147215 4.734 9.807 0.588 2.3225 -0.2833 1.2512 +30864TIP3 H247216 4.751 9.951 0.633 1.2732 0.1256 0.3949 +30865TIP3 OH247217 8.373 1.057 1.308 -0.2659 -0.6218 -0.0451 +30865TIP3 H147218 8.313 0.983 1.313 0.5667 -1.2882 0.5071 +30865TIP3 H247219 8.443 1.028 1.250 -0.5160 0.1903 -0.7818 +30866TIP3 OH247220 2.500 5.130 20.327 -0.3418 0.1275 -0.1292 +30866TIP3 H147221 2.411 5.159 20.306 -0.6603 -0.0237 0.9431 +30866TIP3 H247222 2.507 5.044 20.285 -2.2135 -1.7754 3.0305 +30867TIP3 OH247223 7.314 8.118 1.733 -0.2616 0.2230 0.0329 +30867TIP3 H147224 7.392 8.127 1.679 0.4785 -5.1098 -0.3101 +30867TIP3 H247225 7.241 8.129 1.671 0.3424 0.8742 -0.5795 +30868TIP3 OH247226 2.198 0.691 19.779 0.0250 -0.2746 0.4352 +30868TIP3 H147227 2.273 0.739 19.814 0.1909 -0.8282 0.8613 +30868TIP3 H247228 2.204 0.604 19.819 0.6370 -1.1991 -1.5640 +30869TIP3 OH247229 1.410 6.614 19.779 -0.3091 -0.0253 0.1031 +30869TIP3 H147230 1.442 6.524 19.765 1.2998 0.6448 -0.8386 +30869TIP3 H247231 1.403 6.651 19.691 0.5342 1.2310 0.5311 +30870TIP3 OH247232 11.465 9.158 0.877 0.1662 0.3548 0.0306 +30870TIP3 H147233 11.370 9.168 0.884 -0.1361 -1.8827 0.0756 +30870TIP3 H247234 11.479 9.117 0.791 1.0573 0.3824 0.1475 +30871TIP3 OH247235 3.657 0.784 1.131 -0.2768 -0.4491 -0.2501 +30871TIP3 H147236 3.674 0.690 1.138 1.2917 -0.3558 -1.8983 +30871TIP3 H247237 3.617 0.795 1.045 2.9081 0.6694 -1.7659 +30872TIP3 OH247238 1.738 4.000 2.746 0.1824 0.2522 0.0542 +30872TIP3 H147239 1.693 3.924 2.784 0.5889 -0.4116 -0.7530 +30872TIP3 H247240 1.807 4.021 2.808 -0.1424 0.1764 0.4446 +30873TIP3 OH247241 1.959 8.699 22.332 0.3335 0.3557 0.7150 +30873TIP3 H147242 1.978 8.793 22.342 -0.7093 0.7899 -0.9218 +30873TIP3 H247243 1.889 8.696 22.266 0.2760 -1.5757 0.8177 +30874TIP3 OH247244 4.874 2.658 22.250 -0.2339 0.4387 0.3367 +30874TIP3 H147245 4.860 2.620 22.336 -0.6341 2.3849 1.1820 +30874TIP3 H247246 4.839 2.747 22.256 0.7050 1.0022 -1.5040 +30875TIP3 OH247247 5.949 4.924 0.929 -0.3233 -0.0770 0.6928 +30875TIP3 H147248 6.019 4.871 0.966 0.3318 0.4098 0.1620 +30875TIP3 H247249 5.890 4.861 0.887 0.3976 -0.3958 0.1486 +30876TIP3 OH247250 10.320 0.653 2.162 0.0847 -0.3576 0.2316 +30876TIP3 H147251 10.234 0.616 2.186 -0.2745 -1.0781 -1.9973 +30876TIP3 H247252 10.373 0.641 2.241 -2.0318 0.8364 1.9843 +30877TIP3 OH247253 10.736 0.735 22.401 0.3328 0.6476 0.9085 +30877TIP3 H147254 10.792 0.676 22.350 -1.6241 -0.0332 -0.5682 +30877TIP3 H247255 10.744 0.819 22.356 -0.4871 0.3267 0.1187 +30878TIP3 OH247256 7.835 6.272 21.495 -0.1901 -0.2281 -0.3546 +30878TIP3 H147257 7.874 6.264 21.582 -0.5476 -1.7680 -0.3117 +30878TIP3 H247258 7.789 6.355 21.497 -0.3661 -0.3336 1.0023 +30879TIP3 OH247259 11.281 4.847 22.437 0.1078 0.4131 0.4422 +30879TIP3 H147260 11.359 4.880 22.392 -0.8396 0.6893 -1.0862 +30879TIP3 H247261 11.313 4.776 22.493 1.4627 0.5887 -0.0885 +30880TIP3 OH247262 1.434 10.690 20.675 -0.0355 -0.1222 0.3813 +30880TIP3 H147263 1.526 10.667 20.687 -0.2048 -0.6216 0.7476 +30880TIP3 H247264 1.413 10.748 20.748 1.0438 3.3130 -1.8096 +30881TIP3 OH247265 2.561 1.264 2.822 0.2452 0.4070 0.0680 +30881TIP3 H147266 2.591 1.331 2.760 0.0035 0.5219 0.0741 +30881TIP3 H247267 2.466 1.270 2.819 0.2355 0.9109 0.9889 +30882TIP3 OH247268 3.169 3.309 22.134 0.0044 0.4180 0.3817 +30882TIP3 H147269 3.105 3.275 22.072 0.4253 2.2621 -1.1822 +30882TIP3 H247270 3.253 3.274 22.104 -0.0802 -1.0046 1.6947 +30883TIP3 OH247271 11.148 2.712 19.276 0.3824 -0.5451 0.2115 +30883TIP3 H147272 11.158 2.672 19.190 1.7699 -0.7464 0.4527 +30883TIP3 H247273 11.093 2.788 19.260 -2.1075 -2.3132 -0.3082 +30884TIP3 OH247274 6.639 11.144 0.299 0.0503 -0.3772 0.0761 +30884TIP3 H147275 6.670 11.208 0.363 1.4519 0.5645 -1.4285 +30884TIP3 H247276 6.606 11.197 0.227 -0.7275 -1.3873 -0.3303 +30885TIP3 OH247277 5.819 7.819 0.752 0.3467 -0.2756 -0.3495 +30885TIP3 H147278 5.824 7.908 0.719 -1.0623 0.2587 0.7904 +30885TIP3 H247279 5.901 7.806 0.799 0.3756 0.6004 -0.1373 +30886TIP3 OH247280 2.289 9.328 20.315 -0.0872 0.4488 0.2917 +30886TIP3 H147281 2.286 9.421 20.338 -0.4958 -0.0534 2.5218 +30886TIP3 H247282 2.379 9.312 20.288 -0.3576 1.7608 -1.5845 +30887TIP3 OH247283 5.576 7.776 18.381 0.0310 -0.6220 -0.2559 +30887TIP3 H147284 5.580 7.857 18.431 -0.5818 -0.3181 -0.6948 +30887TIP3 H247285 5.598 7.707 18.445 -1.3928 -0.3123 0.6031 +30888TIP3 OH247286 5.174 10.105 0.829 0.3171 0.1910 0.1711 +30888TIP3 H147287 5.219 10.067 0.753 0.0136 0.4754 -0.1493 +30888TIP3 H247288 5.111 10.166 0.792 -0.0021 0.1511 0.6443 +30889TIP3 OH247289 11.236 1.155 2.211 0.3083 0.4403 0.1116 +30889TIP3 H147290 11.164 1.218 2.198 0.0433 -0.1655 -1.6104 +30889TIP3 H247291 11.194 1.069 2.206 0.5547 0.0178 3.0976 +30890TIP3 OH247292 2.876 5.848 1.886 0.2184 -0.4234 0.0344 +30890TIP3 H147293 2.956 5.798 1.901 0.7230 0.4555 0.3733 +30890TIP3 H247294 2.907 5.934 1.856 -0.6017 -0.1162 0.0460 +30891TIP3 OH247295 11.323 5.221 1.575 -0.4726 0.5321 0.3455 +30891TIP3 H147296 11.399 5.193 1.523 0.7963 1.4896 1.6106 +30891TIP3 H247297 11.253 5.162 1.547 0.6493 -0.2259 -1.0590 +30892TIP3 OH247298 11.405 9.063 1.755 -0.0137 0.1309 0.1580 +30892TIP3 H147299 11.421 9.005 1.829 -0.7967 1.6644 1.5858 +30892TIP3 H247300 11.365 9.006 1.689 0.0081 -1.1234 1.1818 +30893TIP3 OH247301 2.073 6.326 0.775 -0.1532 0.2114 -0.4596 +30893TIP3 H147302 2.034 6.264 0.837 -2.7848 2.5426 0.3982 +30893TIP3 H247303 2.128 6.383 0.830 2.5319 -1.4047 -1.2873 +30894TIP3 OH247304 10.308 7.035 3.254 -0.0288 -0.0042 0.2599 +30894TIP3 H147305 10.387 7.088 3.245 0.1639 0.1212 2.2458 +30894TIP3 H247306 10.260 7.049 3.172 0.6256 2.2150 0.1887 +30895TIP3 OH247307 4.111 1.733 1.032 0.6490 -0.0690 -0.3995 +30895TIP3 H147308 4.160 1.711 1.112 1.5075 0.8124 -0.6600 +30895TIP3 H247309 4.065 1.652 1.009 1.6676 -0.8046 0.0796 +30896TIP3 OH247310 7.746 8.181 0.325 -0.1308 -0.3650 -0.0653 +30896TIP3 H147311 7.744 8.213 0.415 -0.8501 1.3838 -0.6532 +30896TIP3 H247312 7.707 8.094 0.330 0.7232 -0.7137 1.4287 +30897TIP3 OH247313 6.236 3.610 20.114 -0.2859 -0.3986 -0.5568 +30897TIP3 H147314 6.274 3.683 20.163 -0.0861 -0.5022 -0.5515 +30897TIP3 H247315 6.265 3.625 20.024 0.8141 -1.1450 -0.3419 +30898TIP3 OH247316 8.837 6.577 19.637 0.4909 -0.5730 0.2745 +30898TIP3 H147317 8.792 6.653 19.601 0.0741 -0.9679 -0.0427 +30898TIP3 H247318 8.874 6.609 19.720 1.6375 0.3994 -0.5659 +30899TIP3 OH247319 1.195 5.455 18.875 -0.0686 -0.0994 0.1446 +30899TIP3 H147320 1.100 5.454 18.863 0.0267 -0.4132 -0.6128 +30899TIP3 H247321 1.208 5.512 18.951 -0.7603 1.2356 -0.6963 +30900TIP3 OH247322 0.128 1.194 18.569 -0.2387 -0.1024 0.6526 +30900TIP3 H147323 0.156 1.274 18.524 -1.8751 -0.0552 -0.3918 +30900TIP3 H247324 0.032 1.196 18.561 -0.4365 -1.1201 2.4494 +30901TIP3 OH247325 6.326 0.429 3.820 0.0102 -0.2268 -0.1975 +30901TIP3 H147326 6.380 0.490 3.770 -0.1894 -0.2697 -0.4699 +30901TIP3 H247327 6.304 0.477 3.900 -0.8132 0.3723 -0.7637 +30902TIP3 OH247328 11.472 6.625 1.583 -0.3506 0.0627 -0.0936 +30902TIP3 H147329 11.484 6.716 1.610 1.4337 -0.3230 0.5903 +30902TIP3 H247330 11.395 6.595 1.630 -1.5696 1.4832 -1.0990 +30903TIP3 OH247331 6.600 1.734 2.604 -0.2719 -0.3544 0.0317 +30903TIP3 H147332 6.564 1.654 2.642 1.7113 -1.0749 0.5064 +30903TIP3 H247333 6.573 1.803 2.664 -0.0258 -1.0066 0.9132 +30904TIP3 OH247334 4.564 5.731 2.239 -0.5302 -0.0109 0.2995 +30904TIP3 H147335 4.558 5.817 2.279 0.2971 0.6914 -1.0050 +30904TIP3 H247336 4.638 5.738 2.178 -0.2216 -1.7447 0.4175 +30905TIP3 OH247337 5.900 8.657 3.954 0.3586 0.6489 0.6096 +30905TIP3 H147338 5.978 8.712 3.949 -0.5353 2.1759 2.3289 +30905TIP3 H247339 5.877 8.641 3.862 2.0215 1.1008 0.0692 +30906TIP3 OH247340 8.938 1.275 20.321 -0.0698 -0.0295 -0.1406 +30906TIP3 H147341 8.957 1.251 20.412 0.3267 -0.3522 -0.3079 +30906TIP3 H247342 9.017 1.321 20.291 -0.3580 0.4382 -0.1971 +30907TIP3 OH247343 8.386 1.575 0.025 0.0291 -0.0194 0.4789 +30907TIP3 H147344 8.308 1.521 0.041 0.3134 -0.3066 0.9544 +30907TIP3 H247345 8.455 1.511 0.008 0.3270 0.2007 0.8482 +30908TIP3 OH247346 6.138 8.957 2.144 0.5514 0.0689 0.1945 +30908TIP3 H147347 6.132 8.862 2.139 -2.9906 0.1153 1.1056 +30908TIP3 H247348 6.185 8.974 2.225 -1.3058 -1.0081 1.5636 +30909TIP3 OH247349 8.889 6.312 0.939 -0.2049 -0.3182 -0.0410 +30909TIP3 H147350 8.860 6.404 0.938 2.5343 0.6091 -0.7958 +30909TIP3 H247351 8.975 6.314 0.981 0.1565 -2.4803 -0.5609 +30910TIP3 OH247352 9.834 6.575 2.817 0.2906 -0.2546 -0.0078 +30910TIP3 H147353 9.903 6.566 2.751 0.6410 -1.4397 0.5006 +30910TIP3 H247354 9.826 6.488 2.855 0.5746 0.5333 1.9954 +30911TIP3 OH247355 11.450 9.422 21.903 0.1278 -0.3592 -0.5782 +30911TIP3 H147356 11.472 9.510 21.873 0.7752 -0.2929 0.0629 +30911TIP3 H247357 11.448 9.428 21.998 -0.4279 -0.9012 -0.5489 +30912TIP3 OH247358 11.263 7.480 1.300 -0.8634 0.3423 0.0669 +30912TIP3 H147359 11.173 7.459 1.327 -1.0588 -1.0725 -1.5256 +30912TIP3 H247360 11.264 7.466 1.205 0.9857 0.5515 0.0136 +30913TIP3 OH247361 5.728 6.473 2.660 0.5011 -0.2354 -0.5424 +30913TIP3 H147362 5.782 6.552 2.668 0.2658 -0.1586 0.5231 +30913TIP3 H247363 5.651 6.492 2.714 0.6750 -1.3914 0.1447 +30914TIP3 OH247364 7.546 11.343 3.802 0.5508 -0.2167 -0.4636 +30914TIP3 H147365 7.551 11.399 3.880 1.0755 -0.0368 -0.6180 +30914TIP3 H247366 7.454 11.346 3.776 -0.1259 -2.0280 1.4155 +30915TIP3 OH247367 2.908 5.012 2.597 0.7230 0.1734 0.9299 +30915TIP3 H147368 2.930 4.957 2.522 0.4983 -0.6601 1.4622 +30915TIP3 H247369 2.924 5.102 2.567 -0.4325 -0.0527 -0.4884 +30916TIP3 OH247370 1.934 0.014 20.568 -0.3045 0.2240 0.0414 +30916TIP3 H147371 2.003 -0.051 20.584 0.0813 0.2880 -1.2441 +30916TIP3 H247372 1.946 0.079 20.637 -0.5088 -0.8995 1.1705 +30917TIP3 OH247373 9.954 10.275 1.908 -0.0856 0.2192 0.0830 +30917TIP3 H147374 9.924 10.282 1.817 0.8081 1.4216 -0.1502 +30917TIP3 H247375 9.874 10.265 1.959 -0.8941 2.7784 -0.5646 +30918TIP3 OH247376 6.440 1.488 0.129 0.2210 0.4821 0.1167 +30918TIP3 H147377 6.390 1.422 0.082 -0.9600 1.1777 0.3348 +30918TIP3 H247378 6.497 1.439 0.188 -1.0421 -0.3476 0.6846 +30919TIP3 OH247379 5.782 3.945 22.180 0.0751 0.2121 0.4119 +30919TIP3 H147380 5.850 3.897 22.133 1.4837 1.9623 0.5782 +30919TIP3 H247381 5.825 4.024 22.212 -1.6362 0.6184 1.9318 +30920TIP3 OH247382 7.295 0.428 19.659 -0.0501 0.0045 -0.1571 +30920TIP3 H147383 7.375 0.476 19.683 0.3585 -0.6751 -0.1255 +30920TIP3 H247384 7.326 0.339 19.640 -0.7464 -0.1535 -0.5675 +30921TIP3 OH247385 7.206 2.807 20.744 0.1163 0.2266 -0.0087 +30921TIP3 H147386 7.167 2.847 20.821 -1.4891 0.2137 -0.7739 +30921TIP3 H247387 7.153 2.839 20.671 1.4324 0.0296 -1.0859 +30922TIP3 OH247388 2.378 5.321 20.714 0.3574 -0.2493 -0.1719 +30922TIP3 H147389 2.436 5.271 20.771 0.2580 -0.5198 -0.3080 +30922TIP3 H247390 2.341 5.256 20.654 -0.9272 -0.2456 0.5977 +30923TIP3 OH247391 1.696 9.220 19.609 -0.0144 0.0731 -0.1692 +30923TIP3 H147392 1.612 9.220 19.654 0.4973 -0.4426 0.8197 +30923TIP3 H247393 1.761 9.222 19.679 0.8351 -2.3493 -0.7827 +30924TIP3 OH247394 3.280 9.894 0.387 0.3678 -0.1225 0.6307 +30924TIP3 H147395 3.271 9.879 0.481 -2.1283 0.1259 0.4957 +30924TIP3 H247396 3.374 9.884 0.370 0.8349 -0.4947 3.0703 +30925TIP3 OH247397 9.858 11.376 19.653 -0.2975 -0.1513 0.0101 +30925TIP3 H147398 9.885 11.306 19.713 -0.1410 -0.7903 -0.7918 +30925TIP3 H247399 9.898 11.353 19.570 0.9778 1.6881 0.0724 +30926TIP3 OH247400 3.422 3.837 0.905 -0.0461 0.4123 -0.3178 +30926TIP3 H147401 3.398 3.859 0.815 -0.3389 -0.1845 -0.3906 +30926TIP3 H247402 3.516 3.819 0.901 0.1903 1.5352 -0.2698 +30927TIP3 OH247403 5.653 10.786 1.978 0.6600 -0.2124 0.0999 +30927TIP3 H147404 5.604 10.769 2.059 1.2823 -1.5720 0.2190 +30927TIP3 H247405 5.619 10.721 1.916 -0.7023 1.6058 -1.1652 +30928TIP3 OH247406 1.037 4.130 1.618 0.1273 0.4032 0.1632 +30928TIP3 H147407 1.119 4.164 1.654 -0.0255 -0.7767 1.7422 +30928TIP3 H247408 1.062 4.092 1.533 0.9367 1.2600 0.0038 +30929TIP3 OH247409 7.768 10.657 0.804 0.1098 0.1704 0.3382 +30929TIP3 H147410 7.763 10.633 0.712 1.6733 0.2213 0.2171 +30929TIP3 H247411 7.742 10.578 0.851 -0.3866 0.0462 -0.1382 +30930TIP3 OH247412 6.288 8.067 0.968 -0.2926 0.1078 0.1400 +30930TIP3 H147413 6.284 7.972 0.983 0.5237 0.2279 1.2193 +30930TIP3 H247414 6.378 8.083 0.939 -1.0664 0.2686 -2.4662 +30931TIP3 OH247415 10.201 11.604 3.274 -0.1773 0.2277 0.1071 +30931TIP3 H147416 10.230 11.550 3.200 2.5203 3.6649 -1.6247 +30931TIP3 H247417 10.248 11.569 3.349 1.6003 0.1735 -0.9865 +30932TIP3 OH247418 5.670 8.077 1.521 -0.0241 -0.2220 0.0958 +30932TIP3 H147419 5.653 8.029 1.603 -2.2944 0.5779 0.1683 +30932TIP3 H247420 5.670 8.009 1.453 0.5963 -0.7417 0.5952 +30933TIP3 OH247421 4.707 8.257 1.222 -0.3535 -0.0412 -0.9671 +30933TIP3 H147422 4.787 8.302 1.197 -0.6057 0.4647 -0.8704 +30933TIP3 H247423 4.686 8.292 1.309 -1.3336 0.7146 -1.4963 +30934TIP3 OH247424 6.428 7.137 21.119 -0.0721 -0.0439 -0.3320 +30934TIP3 H147425 6.508 7.117 21.167 0.3397 1.1856 -0.4705 +30934TIP3 H247426 6.458 7.165 21.032 -0.5375 1.5228 -0.0318 +30935TIP3 OH247427 2.765 2.448 2.331 -0.1758 -0.1049 -0.9108 +30935TIP3 H147428 2.761 2.413 2.242 -1.1547 -0.3706 -0.7750 +30935TIP3 H247429 2.754 2.542 2.320 -2.9934 -0.3373 -0.9432 +30936TIP3 OH247430 2.589 9.783 20.898 0.1468 -0.5470 0.1357 +30936TIP3 H147431 2.506 9.829 20.896 0.1453 -0.4959 0.9929 +30936TIP3 H247432 2.566 9.691 20.881 -0.3629 -0.8734 2.3159 +30937TIP3 OH247433 6.656 4.277 20.641 0.5997 -0.3546 0.2068 +30937TIP3 H147434 6.585 4.279 20.577 -1.0416 -0.6165 1.9343 +30937TIP3 H247435 6.726 4.329 20.601 -0.6884 0.2306 -1.3975 +30938TIP3 OH247436 3.112 7.033 2.192 0.2614 0.1004 0.0230 +30938TIP3 H147437 3.076 7.099 2.251 2.2434 -0.6380 2.2107 +30938TIP3 H247438 3.036 6.993 2.152 -1.2336 0.5616 2.2130 +30939TIP3 OH247439 0.586 0.388 2.353 -0.2351 0.0611 -0.2551 +30939TIP3 H147440 0.594 0.297 2.384 2.2219 0.8853 1.9213 +30939TIP3 H247441 0.616 0.385 2.263 -0.9644 -1.3987 -0.4774 +30940TIP3 OH247442 5.884 7.306 18.939 0.3708 0.4598 0.5836 +30940TIP3 H147443 5.956 7.246 18.957 -0.1467 -0.3600 -0.0427 +30940TIP3 H247444 5.924 7.379 18.893 0.7784 -0.0766 0.0820 +30941TIP3 OH247445 7.564 6.310 2.590 -0.1904 0.5795 0.1109 +30941TIP3 H147446 7.565 6.261 2.673 -1.0827 0.7512 0.2358 +30941TIP3 H247447 7.551 6.401 2.617 -0.1317 0.6808 -0.2016 +30942TIP3 OH247448 8.879 10.759 22.093 0.1964 -0.6088 0.2378 +30942TIP3 H147449 8.815 10.781 22.161 -0.5715 1.8033 -1.1168 +30942TIP3 H247450 8.846 10.803 22.014 1.6387 -2.3460 -1.4468 +30943TIP3 OH247451 8.954 8.343 21.566 -0.0773 0.3612 0.2641 +30943TIP3 H147452 9.046 8.362 21.549 -0.4315 0.3054 -2.0897 +30943TIP3 H247453 8.951 8.248 21.582 0.3807 0.5438 1.5767 +30944TIP3 OH247454 9.565 4.707 2.078 -0.9399 0.5846 -0.2455 +30944TIP3 H147455 9.619 4.634 2.108 0.0267 0.7016 -1.5854 +30944TIP3 H247456 9.564 4.698 1.983 -2.9841 0.8234 -0.2915 +30945TIP3 OH247457 7.938 9.860 22.086 0.0696 0.7730 -0.2167 +30945TIP3 H147458 7.935 9.787 22.024 -1.5810 -0.0819 0.8243 +30945TIP3 H247459 8.031 9.869 22.107 0.2915 -1.2253 -0.1499 +30946TIP3 OH247460 6.124 10.512 0.354 0.3522 0.8221 0.1323 +30946TIP3 H147461 6.037 10.546 0.335 -0.5295 -1.0583 0.5352 +30946TIP3 H247462 6.124 10.423 0.317 2.1762 0.8553 -0.0394 +30947TIP3 OH247463 11.537 10.446 0.323 -0.3319 -0.2569 0.1685 +30947TIP3 H147464 11.629 10.423 0.335 -0.8926 -1.5444 2.8394 +30947TIP3 H247465 11.517 10.420 0.234 1.3523 -2.1123 0.2729 +30948TIP3 OH247466 6.315 5.899 22.145 -0.3388 0.1529 -0.4570 +30948TIP3 H147467 6.331 5.820 22.092 0.2707 0.4793 -0.7700 +30948TIP3 H247468 6.327 5.870 22.235 0.8770 0.1011 -0.6165 +30949TIP3 OH247469 2.131 9.200 21.312 -0.1641 -0.2750 -0.3604 +30949TIP3 H147470 2.091 9.279 21.274 -1.4055 -0.7741 -0.1411 +30949TIP3 H247471 2.147 9.224 21.403 -0.7852 -0.3420 -0.2237 +30950TIP3 OH247472 0.548 10.304 0.044 0.3185 -0.0133 -0.7953 +30950TIP3 H147473 0.470 10.321 -0.010 0.1312 1.2313 -0.1675 +30950TIP3 H247474 0.515 10.304 0.134 1.0945 0.9493 -0.4929 +30951TIP3 OH247475 0.774 11.380 22.207 0.0667 0.0294 -0.5327 +30951TIP3 H147476 0.842 11.444 22.189 -0.0074 -0.1732 -1.5926 +30951TIP3 H247477 0.717 11.422 22.271 1.6665 -0.1332 1.0701 +30952TIP3 OH247478 5.987 8.786 3.119 -0.5433 0.0460 -0.2225 +30952TIP3 H147479 5.936 8.782 3.200 0.6677 1.1088 0.6383 +30952TIP3 H247480 6.054 8.719 3.129 -0.1923 0.3973 -0.1909 +30953TIP3 OH247481 6.723 10.848 20.758 -0.0186 0.6123 0.2004 +30953TIP3 H147482 6.660 10.891 20.700 -0.8072 2.6376 2.4038 +30953TIP3 H247483 6.776 10.793 20.700 -1.9397 1.0748 -2.1232 +30954TIP3 OH247484 2.411 9.023 1.852 0.1157 0.0634 0.0657 +30954TIP3 H147485 2.319 9.050 1.849 0.1535 0.1479 -0.4506 +30954TIP3 H247486 2.456 9.086 1.796 0.2956 -0.7475 -0.7158 +30955TIP3 OH247487 10.677 0.476 0.718 -0.2859 0.3301 0.1637 +30955TIP3 H147488 10.690 0.473 0.623 1.6305 -0.4766 0.3924 +30955TIP3 H247489 10.601 0.533 0.730 -0.4216 0.6617 -1.8342 +30956TIP3 OH247490 11.037 0.257 1.271 0.0099 0.2745 -0.0999 +30956TIP3 H147491 11.014 0.291 1.185 0.5430 -4.3177 -2.4014 +30956TIP3 H247492 10.973 0.296 1.331 -1.8905 1.8974 -2.9725 +30957TIP3 OH247493 11.048 0.732 3.278 0.2492 -0.0952 -0.3200 +30957TIP3 H147494 11.032 0.712 3.185 0.9890 1.8420 -0.8980 +30957TIP3 H247495 10.975 0.787 3.303 0.1712 -0.4322 0.2058 +30958TIP3 OH247496 4.278 7.843 21.593 0.7576 -0.0962 -0.3595 +30958TIP3 H147497 4.325 7.871 21.515 1.7089 0.4393 0.3748 +30958TIP3 H247498 4.335 7.870 21.666 -0.8214 0.8145 0.5853 +30959TIP3 OH247499 0.596 3.540 0.858 0.1261 0.2433 0.0358 +30959TIP3 H147500 0.528 3.582 0.806 0.7306 -1.1429 -1.9842 +30959TIP3 H247501 0.654 3.611 0.884 -0.1477 0.9649 -1.2706 +30960TIP3 OH247502 2.021 6.228 0.306 0.3157 -0.4800 -0.2870 +30960TIP3 H147503 1.965 6.187 0.373 0.2328 0.6020 0.3322 +30960TIP3 H247504 2.091 6.269 0.356 0.7670 -0.4300 -0.9498 +30961TIP3 OH247505 10.036 8.442 21.510 0.6413 0.1050 0.0315 +30961TIP3 H147506 9.997 8.524 21.542 -0.0454 0.3539 -1.3432 +30961TIP3 H247507 10.006 8.375 21.572 -0.2769 0.6258 0.1642 +30962TIP3 OH247508 1.465 9.484 1.311 0.1925 0.0461 0.1915 +30962TIP3 H147509 1.508 9.550 1.257 1.2334 -1.3362 -0.7597 +30962TIP3 H247510 1.377 9.476 1.276 0.3687 0.2590 -0.2961 +30963TIP3 OH247511 7.495 2.724 1.943 0.4218 -0.0111 -0.1168 +30963TIP3 H147512 7.530 2.653 1.890 2.8087 1.1689 -0.2568 +30963TIP3 H247513 7.460 2.786 1.880 -1.1578 -0.7651 -0.0199 +30964TIP3 OH247514 3.196 7.054 3.036 -0.4855 0.1971 -0.1227 +30964TIP3 H147515 3.194 6.964 3.067 -0.7612 0.2668 0.0660 +30964TIP3 H247516 3.289 7.075 3.028 -0.4034 -0.5788 -1.5676 +30965TIP3 OH247517 1.737 6.772 2.459 -0.3259 0.4129 0.4225 +30965TIP3 H147518 1.733 6.713 2.535 -0.8636 0.9475 0.8102 +30965TIP3 H247519 1.805 6.734 2.404 -2.6316 -2.3319 -0.8092 +30966TIP3 OH247520 7.179 2.747 1.789 0.1328 0.2313 0.2030 +30966TIP3 H147521 7.197 2.658 1.820 -0.7818 -0.2363 -0.5752 +30966TIP3 H247522 7.261 2.776 1.750 0.3878 -0.3254 0.3200 +30967TIP3 OH247523 2.399 3.615 -0.011 -0.1606 0.1887 0.5042 +30967TIP3 H147524 2.492 3.615 0.010 0.3479 0.0254 -1.5454 +30967TIP3 H247525 2.355 3.607 0.074 1.6715 0.4454 1.5230 +30968TIP3 OH247526 0.181 2.324 1.122 0.5971 0.4202 0.2801 +30968TIP3 H147527 0.204 2.235 1.149 1.3599 0.4625 -0.2010 +30968TIP3 H247528 0.104 2.313 1.066 -0.2946 0.2279 1.5181 +30969TIP3 OH247529 6.869 10.776 0.510 -0.4242 -0.2469 0.2885 +30969TIP3 H147530 6.940 10.832 0.543 0.2547 -0.3386 -0.9370 +30969TIP3 H247531 6.820 10.750 0.588 -1.2351 2.6556 0.8620 +30970TIP3 OH247532 9.728 4.671 21.802 0.5353 0.4974 -0.0525 +30970TIP3 H147533 9.692 4.590 21.766 0.2493 1.5974 -2.3605 +30970TIP3 H247534 9.817 4.677 21.766 0.9556 0.7248 0.9560 +30971TIP3 OH247535 0.472 7.712 1.566 -0.6099 0.2477 -0.3149 +30971TIP3 H147536 0.511 7.690 1.481 0.1852 0.0074 0.1032 +30971TIP3 H247537 0.542 7.696 1.629 -1.4678 -0.4628 0.4914 +30972TIP3 OH247538 7.829 4.936 21.193 0.3111 -0.0525 -0.1908 +30972TIP3 H147539 7.902 4.979 21.147 0.5629 0.1571 0.3831 +30972TIP3 H247540 7.869 4.858 21.232 -0.1860 -0.9236 -1.3790 +30973TIP3 OH247541 -0.001 3.710 19.842 0.3052 -0.2529 -0.0890 +30973TIP3 H147542 0.049 3.655 19.782 0.2611 0.2998 -0.6404 +30973TIP3 H247543 -0.033 3.782 19.788 1.0275 0.7472 0.7743 +30974TIP3 OH247544 8.496 5.428 3.124 -0.3328 0.5148 0.5422 +30974TIP3 H147545 8.495 5.523 3.140 -0.9063 0.5541 0.2936 +30974TIP3 H247546 8.528 5.419 3.035 -0.5862 0.4943 0.4520 +30975TIP3 OH247547 2.340 4.060 19.014 0.1048 0.0983 -0.1679 +30975TIP3 H147548 2.394 3.994 18.970 0.3652 0.5015 -0.4502 +30975TIP3 H247549 2.366 4.143 18.975 1.6564 0.7078 2.0151 +30976TIP3 OH247550 2.226 6.944 2.631 0.4446 0.3616 -0.4102 +30976TIP3 H147551 2.170 7.019 2.654 1.8435 0.9480 1.2917 +30976TIP3 H247552 2.296 6.946 2.695 2.5921 -0.1938 -2.6076 +30977TIP3 OH247553 1.730 1.591 21.442 0.5499 0.4448 0.2199 +30977TIP3 H147554 1.718 1.587 21.347 -1.2240 -0.1148 0.4226 +30977TIP3 H247555 1.825 1.601 21.454 1.3015 -2.8088 -1.5635 +30978TIP3 OH247556 9.745 3.065 3.041 0.1243 0.2768 -0.0011 +30978TIP3 H147557 9.706 3.006 2.977 0.5938 1.6692 -1.6437 +30978TIP3 H247558 9.723 3.026 3.126 -1.4930 -1.0269 -0.9507 +30979TIP3 OH247559 3.775 6.851 21.914 0.4526 0.2413 -0.0194 +30979TIP3 H147560 3.752 6.762 21.888 -3.1325 0.6380 1.1910 +30979TIP3 H247561 3.830 6.884 21.842 1.1085 -2.5903 -0.9313 +30980TIP3 OH247562 1.710 11.118 3.216 -0.0595 0.2198 0.4845 +30980TIP3 H147563 1.652 11.191 3.238 0.2584 1.0582 -1.2420 +30980TIP3 H247564 1.776 11.118 3.285 -0.5447 1.0373 0.9661 +30981TIP3 OH247565 2.213 7.358 1.364 -0.4494 -0.3699 0.1118 +30981TIP3 H147566 2.269 7.409 1.422 -1.0926 -1.2110 1.5550 +30981TIP3 H247567 2.159 7.422 1.319 -1.7877 0.2898 2.4506 +30982TIP3 OH247568 4.524 5.520 19.464 0.2607 0.4267 -0.1393 +30982TIP3 H147569 4.488 5.512 19.553 -1.5219 -0.1679 -0.8694 +30982TIP3 H247570 4.607 5.474 19.468 -0.6102 -1.1611 0.8041 +30983TIP3 OH247571 3.343 7.725 2.168 -0.1047 -0.4077 -0.3299 +30983TIP3 H147572 3.411 7.670 2.206 -1.7308 -1.5447 1.0609 +30983TIP3 H247573 3.307 7.673 2.097 -0.0376 -0.1213 -0.5765 +30984TIP3 OH247574 8.988 9.122 18.867 0.2134 0.0599 -0.5049 +30984TIP3 H147575 9.020 9.190 18.807 0.6842 1.5105 1.2843 +30984TIP3 H247576 9.067 9.091 18.911 -0.3204 0.6492 0.9397 +30985TIP3 OH247577 9.781 7.297 2.430 -0.2462 -0.0906 0.4468 +30985TIP3 H147578 9.693 7.300 2.466 -0.4835 -0.4226 -0.1068 +30985TIP3 H247579 9.786 7.373 2.372 0.2238 0.5947 1.3424 +30986TIP3 OH247580 1.731 9.625 19.062 -0.1511 0.1867 0.0452 +30986TIP3 H147581 1.682 9.596 18.985 1.2991 -1.3997 -0.3499 +30986TIP3 H247582 1.779 9.703 19.031 -0.8727 0.5614 -0.1445 +30987TIP3 OH247583 1.450 3.736 1.474 0.2811 -0.4007 -0.2497 +30987TIP3 H147584 1.427 3.816 1.520 0.4142 -0.1483 -0.6106 +30987TIP3 H247585 1.527 3.760 1.421 -0.8938 -0.1864 -1.9359 +30988TIP3 OH247586 10.817 11.122 0.406 -0.1873 0.4069 -0.1694 +30988TIP3 H147587 10.790 11.192 0.466 -0.6941 1.7854 -1.9172 +30988TIP3 H247588 10.819 11.164 0.320 0.8341 -1.4227 -1.0876 +30989TIP3 OH247589 8.170 4.008 22.088 -0.2425 0.1648 -0.2615 +30989TIP3 H147590 8.159 4.099 22.061 1.4228 0.2411 -0.8268 +30989TIP3 H247591 8.218 3.968 22.016 -0.9494 -1.1671 -0.0116 +30990TIP3 OH247592 7.541 1.320 20.553 0.0529 -0.2254 0.5878 +30990TIP3 H147593 7.472 1.301 20.489 0.5610 -0.3255 0.0661 +30990TIP3 H247594 7.609 1.365 20.504 0.7204 -0.8408 0.9129 +30991TIP3 OH247595 2.235 8.505 2.347 -0.0506 0.1786 -0.2868 +30991TIP3 H147596 2.182 8.585 2.340 0.9152 0.8473 -0.2222 +30991TIP3 H247597 2.246 8.492 2.441 0.5063 0.4669 -0.3076 +30992TIP3 OH247598 8.404 2.551 2.874 -0.2845 -0.4960 -0.0896 +30992TIP3 H147599 8.370 2.609 2.943 0.4697 -0.1578 0.0147 +30992TIP3 H247600 8.468 2.496 2.919 -0.6909 -1.1217 -0.2786 +30993TIP3 OH247601 4.652 8.650 0.652 0.1754 0.6122 -0.4496 +30993TIP3 H147602 4.558 8.632 0.656 0.3844 -0.5206 -0.1150 +30993TIP3 H247603 4.691 8.585 0.712 1.2016 0.7752 -0.9180 +30994TIP3 OH247604 2.401 6.900 1.669 0.5937 0.1410 -0.1207 +30994TIP3 H147605 2.428 6.881 1.759 0.1752 1.0334 0.2062 +30994TIP3 H247606 2.325 6.958 1.678 -0.8337 -1.4955 -1.0289 +30995TIP3 OH247607 10.083 5.289 0.506 0.5031 0.2887 0.2625 +30995TIP3 H147608 10.121 5.202 0.511 1.2504 0.6763 1.6349 +30995TIP3 H247609 10.150 5.342 0.463 -0.1369 0.1102 -1.0039 +30996TIP3 OH247610 9.557 9.728 22.433 -0.1699 0.2160 -0.3669 +30996TIP3 H147611 9.566 9.665 22.361 0.8807 0.5189 -0.5159 +30996TIP3 H247612 9.643 9.770 22.439 -0.3665 0.4865 0.7991 +30997TIP3 OH247613 5.577 8.000 0.570 0.1918 0.7883 0.3621 +30997TIP3 H147614 5.516 8.073 0.576 1.1804 1.6143 0.7808 +30997TIP3 H247615 5.522 7.922 0.574 -1.3364 1.3564 -4.0898 +30998TIP3 OH247616 0.649 4.807 20.626 -0.3701 -0.4510 -0.2346 +30998TIP3 H147617 0.597 4.783 20.702 0.3380 1.2061 0.8317 +30998TIP3 H247618 0.591 4.864 20.575 -0.3691 -0.4496 -0.2340 +30999TIP3 OH247619 6.573 10.049 3.559 -0.1384 -0.1222 0.4401 +30999TIP3 H147620 6.548 10.127 3.608 0.5906 0.8354 -0.6739 +30999TIP3 H247621 6.663 10.031 3.587 0.1908 0.2782 -0.3443 +31000TIP3 OH247622 7.043 0.279 0.238 0.2109 0.0878 -0.0244 +31000TIP3 H147623 7.129 0.284 0.197 -0.0895 -0.5582 -0.7339 +31000TIP3 H247624 7.038 0.359 0.291 -0.1932 2.0411 -2.7756 +31001TIP3 OH247625 7.013 2.113 3.397 0.4586 -0.0971 -0.0776 +31001TIP3 H147626 6.982 2.057 3.468 -0.4336 1.1478 0.5734 +31001TIP3 H247627 7.107 2.095 3.390 0.2476 -1.4178 0.2999 +31002TIP3 OH247628 10.392 3.488 22.471 -0.0989 0.7501 0.3652 +31002TIP3 H147629 10.456 3.434 22.517 -2.0926 -0.9967 1.3121 +31002TIP3 H247630 10.365 3.553 22.535 -1.5160 -0.5288 1.1616 +31003TIP3 OH247631 0.646 8.932 21.466 0.6037 -0.5283 -0.6215 +31003TIP3 H147632 0.611 8.937 21.555 -1.1026 0.7702 -1.3092 +31003TIP3 H247633 0.673 8.841 21.455 -1.4391 -1.3164 0.4128 +31004TIP3 OH247634 10.258 4.022 1.304 -0.6647 0.0871 -0.4435 +31004TIP3 H147635 10.176 4.069 1.313 -0.4389 0.8545 -2.0131 +31004TIP3 H247636 10.232 3.932 1.284 -1.1319 0.2149 -0.4189 +31005TIP3 OH247637 1.244 4.612 3.664 -0.2946 0.1553 -0.4284 +31005TIP3 H147638 1.295 4.693 3.659 -1.0789 0.6391 -0.9592 +31005TIP3 H247639 1.188 4.623 3.741 -0.8615 0.4073 -0.8688 +31006TIP3 OH247640 2.237 8.822 19.497 -0.1499 0.1190 -0.2509 +31006TIP3 H147641 2.191 8.863 19.570 1.4359 0.3228 0.6848 +31006TIP3 H247642 2.186 8.743 19.477 0.4846 -1.0898 2.5042 +31007TIP3 OH247643 3.934 4.786 2.298 -0.7695 0.5140 0.4442 +31007TIP3 H147644 4.026 4.773 2.320 -0.8711 -0.2939 0.4377 +31007TIP3 H247645 3.930 4.874 2.262 0.0427 0.4716 0.2295 +31008TIP3 OH247646 0.577 3.911 18.889 0.1418 -0.0335 0.1170 +31008TIP3 H147647 0.600 3.818 18.888 1.0273 0.1722 -0.4480 +31008TIP3 H247648 0.483 3.913 18.907 0.0653 -1.0453 -0.1259 +31009TIP3 OH247649 2.881 5.773 22.325 0.1024 -0.4270 -0.2047 +31009TIP3 H147650 2.957 5.723 22.354 1.0087 1.0435 0.0541 +31009TIP3 H247651 2.860 5.736 22.239 0.1163 -1.8863 0.3912 +31010TIP3 OH247652 5.558 1.836 0.161 0.3553 0.0526 -0.2652 +31010TIP3 H147653 5.482 1.881 0.198 0.1260 1.2852 -2.1317 +31010TIP3 H247654 5.610 1.812 0.238 -1.0479 0.7161 0.9597 +31011TIP3 OH247655 6.690 6.638 1.657 -0.1075 -0.2607 0.3096 +31011TIP3 H147656 6.678 6.545 1.677 -1.8465 -0.2652 -0.5893 +31011TIP3 H247657 6.646 6.684 1.728 -0.2340 -0.1469 0.1587 +31012TIP3 OH247658 8.129 9.229 3.832 -0.2794 -0.4704 0.3621 +31012TIP3 H147659 8.202 9.255 3.889 1.0786 -0.8946 -1.1036 +31012TIP3 H247660 8.085 9.311 3.811 0.8788 0.0425 -0.1502 +31013TIP3 OH247661 1.935 9.764 21.983 -0.0674 0.1043 0.0271 +31013TIP3 H147662 1.871 9.833 22.001 -1.5605 -0.7509 -1.7150 +31013TIP3 H247663 1.922 9.701 22.053 0.4016 0.9470 0.8934 +31014TIP3 OH247664 5.162 0.852 21.071 -0.7417 -0.0460 0.5377 +31014TIP3 H147665 5.164 0.930 21.126 -0.9866 -0.1430 0.6834 +31014TIP3 H247666 5.159 0.886 20.981 -0.2750 0.1118 0.5781 +31015TIP3 OH247667 5.253 8.820 20.435 -0.1392 -0.1400 -0.1184 +31015TIP3 H147668 5.254 8.772 20.352 0.6738 -0.8675 0.2992 +31015TIP3 H247669 5.345 8.838 20.453 -0.3511 0.4493 0.3746 +31016TIP3 OH247670 10.874 9.870 0.204 -0.5371 0.1932 0.1515 +31016TIP3 H147671 10.812 9.925 0.157 -0.9371 -0.7689 -0.4843 +31016TIP3 H247672 10.833 9.855 0.289 -1.0438 -0.1814 -0.1527 +31017TIP3 OH247673 6.675 11.314 2.042 -0.5373 -0.2229 0.2763 +31017TIP3 H147674 6.745 11.292 1.980 0.2490 0.9593 0.7024 +31017TIP3 H247675 6.647 11.402 2.014 0.7061 0.9029 2.3038 +31018TIP3 OH247676 10.646 1.957 1.801 -0.3899 -0.0720 -0.0471 +31018TIP3 H147677 10.694 2.025 1.849 0.0884 -0.7735 0.4903 +31018TIP3 H247678 10.555 1.969 1.827 -0.3028 0.3488 0.0690 +31019TIP3 OH247679 8.606 5.803 21.496 -0.4354 0.1249 0.4523 +31019TIP3 H147680 8.592 5.831 21.406 -1.5662 0.3920 0.6960 +31019TIP3 H247681 8.523 5.820 21.540 -0.4790 -1.6608 1.1263 +31020TIP3 OH247682 11.223 4.784 19.452 0.0387 0.4019 -0.1895 +31020TIP3 H147683 11.232 4.876 19.480 -0.1712 0.6047 -0.7719 +31020TIP3 H247684 11.134 4.778 19.419 0.5939 0.4570 -1.8048 +31021TIP3 OH247685 3.968 8.649 21.028 0.4273 0.0597 -0.0208 +31021TIP3 H147686 3.914 8.598 21.089 1.2024 -1.3197 -0.4536 +31021TIP3 H247687 3.932 8.629 20.942 -0.5261 1.8405 -0.0689 +31022TIP3 OH247688 0.258 1.803 21.317 -0.4467 -0.3375 0.4153 +31022TIP3 H147689 0.228 1.712 21.318 -0.0526 -0.5613 -2.2414 +31022TIP3 H247690 0.201 1.847 21.380 -1.6944 -2.1041 0.5988 +31023TIP3 OH247691 10.273 8.116 2.739 -0.0687 -0.3413 -0.1861 +31023TIP3 H147692 10.260 8.211 2.732 0.9697 -0.2682 -1.6135 +31023TIP3 H247693 10.219 8.090 2.814 -1.1126 1.2310 -0.3302 +31024TIP3 OH247694 5.851 10.607 0.366 -0.3380 0.2165 0.4468 +31024TIP3 H147695 5.763 10.630 0.336 -1.8088 -0.8423 3.5270 +31024TIP3 H247696 5.885 10.687 0.406 0.2400 0.6926 -0.9545 +31025TIP3 OH247697 6.384 9.025 0.225 0.1461 0.4457 0.2460 +31025TIP3 H147698 6.410 9.078 0.149 0.2865 -0.3728 -0.2911 +31025TIP3 H247699 6.353 9.089 0.289 0.3564 1.1812 -0.3660 +31026TIP3 OH247700 6.963 3.257 0.342 0.4189 0.0623 0.6801 +31026TIP3 H147701 7.019 3.329 0.315 0.2275 0.3914 1.1527 +31026TIP3 H247702 6.982 3.245 0.435 -0.4504 0.3222 0.8991 +31027TIP3 OH247703 8.608 2.595 1.531 0.3836 0.1290 0.2840 +31027TIP3 H147704 8.662 2.671 1.555 0.4527 0.8261 -1.8528 +31027TIP3 H247705 8.656 2.520 1.565 -0.5160 1.0232 3.9906 +31028TIP3 OH247706 2.192 7.026 22.036 0.4649 -0.3453 0.5728 +31028TIP3 H147707 2.252 6.974 21.982 0.5080 -0.4769 0.7420 +31028TIP3 H247708 2.176 7.105 21.986 1.1179 -0.1200 0.7097 +31029TIP3 OH247709 11.448 10.288 1.928 0.4392 0.8339 -0.3531 +31029TIP3 H147710 11.364 10.270 1.885 1.1470 0.2520 -1.5627 +31029TIP3 H247711 11.442 10.242 2.012 0.3348 -1.0296 -1.3244 +31030TIP3 OH247712 6.034 3.698 2.982 0.2437 0.2425 0.0834 +31030TIP3 H147713 5.982 3.659 3.053 0.2802 0.1733 0.0718 +31030TIP3 H247714 6.087 3.764 3.025 1.7890 -1.1810 0.4739 +31031TIP3 OH247715 7.442 10.471 0.210 0.1901 -0.0644 -0.2432 +31031TIP3 H147716 7.371 10.415 0.242 -1.8049 1.3164 -1.9609 +31031TIP3 H247717 7.410 10.503 0.126 2.6908 1.0150 -0.8476 +31032TIP3 OH247718 0.905 6.544 21.503 -0.4934 -0.3081 -0.1073 +31032TIP3 H147719 0.892 6.529 21.597 0.6992 -1.4394 -0.1021 +31032TIP3 H247720 0.841 6.611 21.481 -2.2953 -1.5488 1.0590 +31033TIP3 OH247721 5.440 10.368 22.256 -0.1242 0.1267 0.1709 +31033TIP3 H147722 5.494 10.424 22.312 0.3535 -1.1671 1.0417 +31033TIP3 H247723 5.498 10.342 22.185 0.3566 -1.0390 0.9594 +31034TIP3 OH247724 3.229 0.308 19.780 0.1378 -0.2504 -0.5401 +31034TIP3 H147725 3.161 0.284 19.717 0.4325 1.4644 -1.6033 +31034TIP3 H247726 3.182 0.352 19.850 0.0510 0.1344 -0.8358 +31035TIP3 OH247727 0.528 9.337 1.170 0.4949 -0.6337 0.3705 +31035TIP3 H147728 0.435 9.338 1.144 0.6266 -1.3660 -0.1805 +31035TIP3 H247729 0.572 9.295 1.096 1.1307 -1.1700 1.0464 +31036TIP3 OH247730 6.138 2.428 0.117 -0.3915 0.6232 0.7380 +31036TIP3 H147731 6.216 2.480 0.135 0.1808 0.9418 -2.1676 +31036TIP3 H247732 6.068 2.492 0.103 -0.2662 0.5263 -0.4000 +31037TIP3 OH247733 2.615 1.864 0.203 -0.3437 -0.1973 0.4815 +31037TIP3 H147734 2.671 1.861 0.281 0.4001 0.7455 0.0018 +31037TIP3 H247735 2.669 1.907 0.137 -0.1883 -2.7126 -1.1855 +31038TIP3 OH247736 11.469 5.697 18.818 -0.4383 0.0924 0.2645 +31038TIP3 H147737 11.375 5.684 18.806 -0.2461 -0.9059 -0.2381 +31038TIP3 H247738 11.493 5.760 18.751 -0.4517 -0.9782 -0.7836 +31039TIP3 OH247739 9.441 2.926 2.604 0.3980 -0.1506 -0.5447 +31039TIP3 H147740 9.404 3.012 2.584 1.9865 0.3495 -1.5426 +31039TIP3 H247741 9.400 2.867 2.540 -0.6229 -0.1308 0.0788 +31040TIP3 OH247742 5.957 11.473 1.860 -0.1508 0.3579 -0.1831 +31040TIP3 H147743 6.052 11.469 1.850 -0.0611 0.8033 0.4288 +31040TIP3 H247744 5.925 11.500 1.774 0.2717 0.1871 -0.3996 +31041TIP3 OH247745 10.360 4.850 2.488 -0.3709 -0.5348 -0.3374 +31041TIP3 H147746 10.421 4.790 2.445 -1.3851 -1.4966 -0.4793 +31041TIP3 H247747 10.354 4.924 2.428 1.8546 0.3355 0.4241 +31042TIP3 OH247748 0.514 9.556 21.237 -0.4439 0.2789 -0.5372 +31042TIP3 H147749 0.550 9.497 21.171 -2.5512 0.4475 -1.9337 +31042TIP3 H247750 0.589 9.605 21.269 0.9113 -1.0831 -1.4704 +31043TIP3 OH247751 1.812 6.177 22.419 0.6008 -0.2334 -0.1713 +31043TIP3 H147752 1.887 6.137 22.463 0.7227 1.8052 1.6473 +31043TIP3 H247753 1.850 6.229 22.349 0.7463 -0.4290 -0.2387 +31044TIP3 OH247754 2.499 2.167 19.899 -0.3614 -0.1405 0.6429 +31044TIP3 H147755 2.501 2.086 19.847 1.4415 -0.5351 1.2423 +31044TIP3 H247756 2.553 2.147 19.975 -0.3058 1.4763 1.0507 +31045TIP3 OH247757 4.842 9.066 20.734 0.4968 -0.1895 -0.2500 +31045TIP3 H147758 4.884 9.035 20.653 0.5103 -1.0971 0.0873 +31045TIP3 H247759 4.892 9.023 20.804 -0.3098 -0.4237 0.1897 +31046TIP3 OH247760 10.792 2.060 3.764 0.4068 0.3302 -0.4192 +31046TIP3 H147761 10.787 2.077 3.858 0.2867 0.1646 -0.3975 +31046TIP3 H247762 10.882 2.028 3.751 0.0124 -0.9409 -0.1581 +31047TIP3 OH247763 0.107 9.007 0.457 -0.1931 1.1448 0.3264 +31047TIP3 H147764 0.104 9.026 0.363 1.2030 0.1147 0.0336 +31047TIP3 H247765 0.195 8.970 0.471 -1.2515 -1.0915 1.5634 +31048TIP3 OH247766 1.045 7.422 20.656 -0.8051 -0.3383 0.2652 +31048TIP3 H147767 1.032 7.388 20.568 -3.0250 0.4427 0.2496 +31048TIP3 H247768 0.982 7.375 20.710 0.2081 -0.4808 1.3840 +31049TIP3 OH247769 10.974 1.251 3.812 -1.0573 -0.0785 0.1249 +31049TIP3 H147770 10.976 1.328 3.755 -1.0088 -0.7833 -0.8604 +31049TIP3 H247771 10.941 1.283 3.896 0.2797 1.2814 0.1656 +31050TIP3 OH247772 0.382 9.959 1.363 -0.4986 -0.5141 -0.0551 +31050TIP3 H147773 0.299 10.007 1.352 -0.1151 -0.0237 -0.9561 +31050TIP3 H247774 0.447 10.027 1.380 -0.1087 -0.8000 -0.3891 +31051TIP3 OH247775 7.480 5.574 1.962 -0.1239 -0.3867 -0.2826 +31051TIP3 H147776 7.385 5.568 1.969 -0.1733 -0.0501 -0.6556 +31051TIP3 H247777 7.506 5.627 2.038 0.0504 -2.7464 1.4310 +31052TIP3 OH247778 1.042 8.245 18.623 -0.1509 0.1424 0.0248 +31052TIP3 H147779 1.096 8.256 18.701 -0.3918 0.8314 0.1019 +31052TIP3 H247780 0.997 8.329 18.613 -0.9248 -0.2910 -0.2454 +31053TIP3 OH247781 7.273 2.049 3.244 0.2791 -0.7013 0.0013 +31053TIP3 H147782 7.270 2.038 3.339 1.9152 0.5072 0.2421 +31053TIP3 H247783 7.321 1.973 3.212 1.8315 0.0407 0.4444 +31054TIP3 OH247784 2.327 9.000 21.414 -0.1065 -0.0473 -0.0869 +31054TIP3 H147785 2.271 9.052 21.357 -0.1491 -0.5961 -0.5532 +31054TIP3 H247786 2.325 9.046 21.498 0.2221 0.9421 -0.6151 +31055TIP3 OH247787 1.708 5.366 2.242 0.0070 0.5145 -0.0692 +31055TIP3 H147788 1.748 5.451 2.259 1.9196 -0.2315 -0.5212 +31055TIP3 H247789 1.778 5.314 2.203 -1.6053 -0.7444 -1.4239 +31056TIP3 OH247790 11.127 0.028 1.926 0.2558 0.4479 0.5084 +31056TIP3 H147791 11.134 0.079 1.845 1.8695 1.4467 1.2490 +31056TIP3 H247792 11.057 0.071 1.976 -0.3437 0.1792 -0.0726 +31057TIP3 OH247793 9.541 9.214 0.016 -0.1416 -0.1320 -0.1659 +31057TIP3 H147794 9.456 9.208 -0.027 -0.9128 -0.7817 1.3634 +31057TIP3 H247795 9.523 9.189 0.107 1.2532 1.9635 0.7531 +31058TIP3 OH247796 1.037 5.697 20.673 0.5270 -0.1928 0.2177 +31058TIP3 H147797 1.062 5.657 20.589 -1.0195 -0.6516 -0.0549 +31058TIP3 H247798 1.036 5.623 20.734 -0.1382 -0.1970 0.2122 +31059TIP3 OH247799 0.419 1.480 21.558 0.0007 -0.5981 -0.1936 +31059TIP3 H147800 0.470 1.463 21.637 -0.0419 -3.4046 -0.6710 +31059TIP3 H247801 0.471 1.544 21.509 -0.4366 1.9341 2.4430 +31060TIP3 OH247802 0.114 2.547 20.408 -0.3151 0.4351 -0.5402 +31060TIP3 H147803 0.146 2.599 20.482 -0.3162 -0.0654 -0.1831 +31060TIP3 H247804 0.087 2.612 20.343 -3.8279 1.0845 1.3114 +31061TIP3 OH247805 0.437 10.750 2.026 0.3223 0.2652 0.2930 +31061TIP3 H147806 0.478 10.796 1.953 1.5164 -1.1561 0.0340 +31061TIP3 H247807 0.504 10.749 2.094 -0.5799 1.0708 1.2216 +31062TIP3 OH247808 8.747 7.481 2.811 -0.3051 0.0408 0.4150 +31062TIP3 H147809 8.675 7.534 2.845 -1.1676 0.7538 -2.2503 +31062TIP3 H247810 8.809 7.544 2.775 1.0983 -0.6214 1.5691 +31063TIP3 OH247811 0.313 4.401 1.376 0.7393 0.2157 0.2922 +31063TIP3 H147812 0.366 4.475 1.346 2.1693 -0.4674 1.0324 +31063TIP3 H247813 0.361 4.324 1.346 -1.2719 -0.4660 -1.4048 +31064TIP3 OH247814 1.726 5.218 19.687 -0.6101 0.3123 0.1723 +31064TIP3 H147815 1.804 5.179 19.725 -0.9128 -0.4864 0.0100 +31064TIP3 H247816 1.759 5.281 19.623 -0.1058 0.7009 0.8045 +31065TIP3 OH247817 5.870 3.303 0.373 -0.0945 0.5730 -0.2223 +31065TIP3 H147818 5.964 3.309 0.392 0.0034 -0.4663 -0.3007 +31065TIP3 H247819 5.849 3.385 0.328 0.6712 1.0182 0.2106 +31066TIP3 OH247820 5.333 4.629 22.507 0.1148 0.1762 0.7958 +31066TIP3 H147821 5.410 4.578 22.530 -0.6834 -1.1317 0.6748 +31066TIP3 H247822 5.264 4.564 22.493 -0.2180 1.0055 -2.4219 +31067TIP3 OH247823 1.527 11.471 18.991 -0.4375 0.8745 -0.5315 +31067TIP3 H147824 1.476 11.430 19.061 1.4160 -0.9351 -0.1423 +31067TIP3 H247825 1.482 11.445 18.910 -2.7342 3.1865 -0.1172 +31068TIP3 OH247826 6.549 3.235 22.475 0.1402 0.0817 -0.1471 +31068TIP3 H147827 6.536 3.154 22.524 -3.2860 -1.2946 -2.8529 +31068TIP3 H247828 6.501 3.302 22.525 -0.4972 -0.5323 0.0790 +31069TIP3 OH247829 10.061 10.050 21.524 -0.4289 -0.7595 0.2143 +31069TIP3 H147830 10.077 10.109 21.451 -1.2604 -1.9049 -0.9452 +31069TIP3 H247831 10.108 9.970 21.500 -2.9972 -2.1574 -0.5068 +31070TIP3 OH247832 5.744 2.120 3.412 0.7105 -0.5620 0.3546 +31070TIP3 H147833 5.827 2.130 3.460 1.1691 1.8527 -0.7847 +31070TIP3 H247834 5.695 2.055 3.463 2.7273 -1.0441 1.8368 +31071TIP3 OH247835 9.956 6.027 20.810 0.2587 -0.0358 0.6581 +31071TIP3 H147836 9.991 6.064 20.891 1.6287 0.7431 -0.2409 +31071TIP3 H247837 9.880 6.082 20.789 -0.2025 -0.3466 1.4816 +31072TIP3 OH247838 3.215 7.729 19.754 -1.2072 0.1291 -0.5168 +31072TIP3 H147839 3.303 7.705 19.782 0.1557 3.6610 -1.2866 +31072TIP3 H247840 3.193 7.665 19.686 1.1787 -0.2432 -1.0125 +31073TIP3 OH247841 6.065 5.378 4.966 0.8773 0.4076 -0.1344 +31073TIP3 H147842 6.158 5.355 4.974 1.0720 1.3747 0.5610 +31073TIP3 H247843 6.057 5.461 5.012 -0.1558 0.8233 -1.0390 +31074TIP3 OH247844 3.161 10.143 3.085 0.3363 -0.3284 -0.4104 +31074TIP3 H147845 3.079 10.155 3.132 0.4298 0.0594 -0.3434 +31074TIP3 H247846 3.229 10.158 3.151 0.4815 -2.5238 0.0277 +31075TIP3 OH247847 6.212 4.202 1.519 -0.2328 -0.1758 -0.3297 +31075TIP3 H147848 6.294 4.155 1.505 -1.5571 -2.7648 -0.0047 +31075TIP3 H247849 6.201 4.203 1.614 0.2459 1.8137 -0.2420 +31076TIP3 OH247850 5.243 7.960 2.112 -0.6255 -0.4350 0.1008 +31076TIP3 H147851 5.334 7.934 2.125 -1.0399 -1.1457 1.8728 +31076TIP3 H247852 5.244 8.056 2.121 -0.2790 -0.5687 1.9888 +31077TIP3 OH247853 10.694 2.160 0.618 -0.0166 -0.2745 -0.4430 +31077TIP3 H147854 10.706 2.080 0.669 1.0800 0.5252 0.6034 +31077TIP3 H247855 10.733 2.140 0.533 -1.8374 -1.6062 -1.0287 +31078TIP3 OH247856 7.228 7.043 20.178 0.0101 -0.2075 -0.1496 +31078TIP3 H147857 7.294 7.111 20.165 0.4113 -0.1931 1.6900 +31078TIP3 H247858 7.156 7.068 20.121 0.7568 0.9382 -0.6172 +31079TIP3 OH247859 2.230 8.967 20.416 0.1617 0.0574 0.1280 +31079TIP3 H147860 2.321 8.977 20.445 1.1847 -1.2454 -2.2701 +31079TIP3 H247861 2.222 9.027 20.342 -1.0920 0.4473 0.5513 +31080TIP3 OH247862 4.417 8.325 0.558 -0.4870 0.1038 -0.3244 +31080TIP3 H147863 4.425 8.396 0.622 -0.9491 0.4829 -0.6762 +31080TIP3 H247864 4.421 8.245 0.609 -1.2892 0.4088 0.2322 +31081TIP3 OH247865 6.669 7.966 21.632 0.2964 -0.4858 0.3252 +31081TIP3 H147866 6.606 7.936 21.566 -0.1897 0.7753 0.1990 +31081TIP3 H247867 6.616 7.983 21.709 0.5705 0.0164 0.4048 +31082TIP3 OH247868 8.703 8.459 1.809 -0.1564 -0.2998 0.5853 +31082TIP3 H147869 8.781 8.403 1.819 2.3112 2.7667 0.0003 +31082TIP3 H247870 8.737 8.548 1.810 -3.3086 1.1890 -2.7034 +31083TIP3 OH247871 8.071 2.992 21.075 0.0390 -0.2230 -0.9814 +31083TIP3 H147872 8.151 3.033 21.043 0.4527 0.9390 1.3724 +31083TIP3 H247873 8.100 2.910 21.115 -0.1728 -0.5125 -1.4045 +31084TIP3 OH247874 1.764 1.900 21.830 0.3053 0.8081 0.4745 +31084TIP3 H147875 1.742 1.875 21.741 1.2651 -0.0334 0.4536 +31084TIP3 H247876 1.708 1.846 21.886 1.4105 -0.4600 0.4027 +31085TIP3 OH247877 2.235 10.869 20.269 -0.1362 0.7560 -0.5172 +31085TIP3 H147878 2.213 10.779 20.246 -0.0082 0.1845 1.4344 +31085TIP3 H247879 2.158 10.920 20.244 -1.1649 -0.2632 0.4560 +31086TIP3 OH247880 8.165 9.711 2.842 -0.3151 -0.8997 -0.6281 +31086TIP3 H147881 8.153 9.711 2.937 -1.6447 -1.2569 -0.7804 +31086TIP3 H247882 8.076 9.713 2.806 0.1815 -0.1798 -1.8722 +31087TIP3 OH247883 5.168 3.407 1.045 -0.4240 0.3600 -0.1700 +31087TIP3 H147884 5.088 3.452 1.018 -1.5140 -0.1146 2.0587 +31087TIP3 H247885 5.225 3.477 1.078 -0.5458 0.5142 -0.2828 +31088TIP3 OH247886 10.048 6.221 0.455 -0.0869 -0.0879 -0.5171 +31088TIP3 H147887 10.101 6.142 0.460 -1.4213 -1.0561 -1.1564 +31088TIP3 H247888 10.098 6.286 0.506 2.2216 -0.6204 -1.9368 +31089TIP3 OH247889 2.098 6.689 2.579 -0.1940 -0.4970 -0.3155 +31089TIP3 H147890 2.161 6.754 2.608 0.9292 -0.9238 -1.6738 +31089TIP3 H247891 2.090 6.704 2.485 -0.1514 -2.0892 -0.6044 +31090TIP3 OH247892 10.237 11.313 1.612 -0.3585 -0.5116 -0.0177 +31090TIP3 H147893 10.330 11.335 1.622 0.0936 -2.0772 -0.4800 +31090TIP3 H247894 10.227 11.294 1.519 -1.2359 -0.0196 -0.0318 +31091TIP3 OH247895 8.076 10.838 1.243 0.2535 0.1486 0.3715 +31091TIP3 H147896 8.152 10.860 1.188 -0.3814 -1.1491 -1.1140 +31091TIP3 H247897 8.019 10.915 1.237 -0.9579 -0.7935 -2.9795 +31092TIP3 OH247898 5.596 0.538 0.424 -0.0774 -0.0790 -0.6192 +31092TIP3 H147899 5.509 0.511 0.395 -0.7106 0.2292 0.8997 +31092TIP3 H247900 5.613 0.484 0.501 1.4328 -0.6964 -1.3401 +31093TIP3 OH247901 9.006 3.739 2.680 0.3348 -0.3760 -0.1017 +31093TIP3 H147902 8.958 3.722 2.761 0.6128 0.8193 0.3366 +31093TIP3 H247903 9.098 3.743 2.707 0.6164 -1.7681 -0.7862 +31094TIP3 OH247904 1.260 10.820 21.441 -0.0501 -0.0667 -0.2248 +31094TIP3 H147905 1.247 10.910 21.411 0.3443 0.0603 -0.0112 +31094TIP3 H247906 1.355 10.810 21.449 -0.1393 -0.1433 0.8577 +31095TIP3 OH247907 2.002 5.691 1.898 -0.1331 0.1666 0.6287 +31095TIP3 H147908 2.000 5.773 1.947 -1.4361 -0.7353 2.2072 +31095TIP3 H247909 1.968 5.714 1.811 -0.1892 1.3395 0.9439 +31096TIP3 OH247910 3.841 6.409 3.464 -0.0990 -0.1768 0.0713 +31096TIP3 H147911 3.746 6.422 3.462 0.0072 0.8697 0.9661 +31096TIP3 H247912 3.871 6.464 3.536 1.7264 3.4072 -3.0492 +31097TIP3 OH247913 0.092 9.534 3.266 -0.2020 0.5678 0.5553 +31097TIP3 H147914 0.169 9.534 3.210 -0.4017 0.6926 0.2796 +31097TIP3 H247915 0.107 9.462 3.327 1.2874 2.0786 2.0925 +31098TIP3 OH247916 1.068 1.702 21.379 -0.0157 -0.6658 0.1702 +31098TIP3 H147917 0.977 1.706 21.349 0.7908 -1.7761 -2.7559 +31098TIP3 H247918 1.107 1.783 21.349 0.7777 -1.7355 -1.8424 +31099TIP3 OH247919 5.292 2.977 0.541 -0.4329 0.8136 -0.1756 +31099TIP3 H147920 5.356 2.943 0.603 -0.0693 3.5408 1.0780 +31099TIP3 H247921 5.208 2.973 0.589 -0.9950 -1.2671 -1.2331 +31100TIP3 OH247922 2.249 1.733 21.737 0.2012 0.3337 -1.0828 +31100TIP3 H147923 2.325 1.678 21.755 -1.5599 -2.2256 -0.8756 +31100TIP3 H247924 2.202 1.737 21.820 -0.5359 0.8023 -1.5103 +31101TIP3 OH247925 5.145 5.534 3.202 -0.6811 -0.1880 -0.5383 +31101TIP3 H147926 5.080 5.473 3.237 -1.2746 -0.9467 -2.8025 +31101TIP3 H247927 5.213 5.477 3.164 0.2459 0.5917 -0.1020 +31102TIP3 OH247928 9.542 9.072 1.132 0.0418 0.5019 0.7020 +31102TIP3 H147929 9.554 9.090 1.225 -1.1324 0.3157 0.9108 +31102TIP3 H247930 9.525 9.158 1.093 -0.8583 0.4293 0.9074 +31103TIP3 OH247931 9.476 5.600 19.733 0.2738 -0.2823 0.0913 +31103TIP3 H147932 9.560 5.636 19.761 0.9359 -0.6367 -1.3703 +31103TIP3 H247933 9.411 5.646 19.787 1.3628 0.2488 0.9897 +31104TIP3 OH247934 5.189 4.665 2.155 0.1517 -0.3730 0.6363 +31104TIP3 H147935 5.185 4.759 2.173 -1.5171 -0.2507 -0.1655 +31104TIP3 H247936 5.255 4.631 2.215 0.2797 1.1983 1.4187 +31105TIP3 OH247937 4.973 9.948 20.912 0.2789 -0.1378 0.3922 +31105TIP3 H147938 5.027 9.941 20.834 -0.7477 1.2249 -0.4947 +31105TIP3 H247939 4.970 10.042 20.931 -1.3282 -0.2191 0.7120 +31106TIP3 OH247940 5.027 5.334 1.966 0.4433 -0.1911 -0.0802 +31106TIP3 H147941 5.054 5.369 1.881 -0.5984 -0.3227 -0.4795 +31106TIP3 H247942 5.022 5.239 1.952 2.1606 -0.4324 0.6856 +31107TIP3 OH247943 5.201 9.654 19.914 -0.3961 0.0819 0.4878 +31107TIP3 H147944 5.236 9.687 19.831 0.6560 0.6929 1.1445 +31107TIP3 H247945 5.274 9.607 19.953 -0.4471 0.9238 1.6554 +31108TIP3 OH247946 9.237 3.518 21.061 0.4629 0.0987 -0.0849 +31108TIP3 H147947 9.310 3.579 21.069 0.1481 0.5006 -0.2294 +31108TIP3 H247948 9.275 3.433 21.080 1.0804 0.2381 -0.6475 +31109TIP3 OH247949 8.836 3.987 21.839 -0.5041 -0.4681 0.1115 +31109TIP3 H147950 8.902 3.921 21.860 1.7358 1.2695 -1.0217 +31109TIP3 H247951 8.803 3.961 21.753 1.9027 0.8644 -1.3284 +31110TIP3 OH247952 0.831 7.511 2.858 -0.1793 0.3450 0.2330 +31110TIP3 H147953 0.849 7.427 2.816 -0.6841 0.2984 0.0990 +31110TIP3 H247954 0.915 7.538 2.894 -0.3974 -1.1455 2.0047 +31111TIP3 OH247955 2.235 5.166 20.231 0.0181 -0.1508 -0.4275 +31111TIP3 H147956 2.143 5.186 20.215 -0.0962 0.0958 0.4567 +31111TIP3 H247957 2.260 5.108 20.160 -0.8512 -0.3157 -0.6102 +31112TIP3 OH247958 5.301 4.855 19.398 0.2572 0.3200 -0.0869 +31112TIP3 H147959 5.272 4.764 19.410 -0.6496 0.3715 -1.6639 +31112TIP3 H247960 5.370 4.850 19.331 -0.2641 0.8468 -0.6801 +31113TIP3 OH247961 10.011 0.852 18.556 -0.4013 -0.0394 -0.1075 +31113TIP3 H147962 10.025 0.875 18.648 -1.3190 -1.4057 0.3943 +31113TIP3 H247963 9.969 0.929 18.518 1.0840 1.0167 0.2876 +31114TIP3 OH247964 8.966 0.184 19.975 0.5910 -0.1170 0.0899 +31114TIP3 H147965 9.023 0.224 20.041 0.6470 -0.8465 0.4931 +31114TIP3 H247966 8.999 0.216 19.892 0.6228 0.6888 0.4040 +31115TIP3 OH247967 6.046 5.898 3.420 -0.8247 0.6392 0.0537 +31115TIP3 H147968 6.110 5.832 3.396 0.2283 2.0971 -1.3091 +31115TIP3 H247969 5.989 5.854 3.483 0.7827 -1.0584 0.4044 +31116TIP3 OH247970 6.351 10.045 1.986 -0.2917 0.7935 -0.1125 +31116TIP3 H147971 6.269 9.996 1.991 -0.8749 1.4502 -2.2130 +31116TIP3 H247972 6.359 10.088 2.071 0.6686 -3.3929 2.2163 +31117TIP3 OH247973 6.551 5.601 0.745 0.4345 -0.1676 0.2328 +31117TIP3 H147974 6.514 5.578 0.831 -0.3536 1.2383 0.2948 +31117TIP3 H247975 6.511 5.538 0.685 -0.3409 -0.0955 0.6526 +31118TIP3 OH247976 10.843 10.052 2.987 -0.5214 0.0380 0.2526 +31118TIP3 H147977 10.777 10.121 2.992 0.6150 1.1480 0.2329 +31118TIP3 H247978 10.893 10.060 3.068 -0.5985 -1.0241 0.4245 +31119TIP3 OH247979 0.038 4.056 0.570 -0.3798 -0.3459 0.2172 +31119TIP3 H147980 0.036 4.012 0.485 -2.1476 0.1024 -0.0295 +31119TIP3 H247981 0.075 4.143 0.550 -0.1372 -0.4877 0.0407 +31120TIP3 OH247982 5.383 2.433 20.802 -0.1876 -0.4899 0.4140 +31120TIP3 H147983 5.455 2.464 20.747 -1.0901 -1.4336 -1.4051 +31120TIP3 H247984 5.325 2.509 20.810 1.2300 0.4574 2.3981 +31121TIP3 OH247985 4.465 3.153 0.117 0.4260 -0.3375 0.2519 +31121TIP3 H147986 4.428 3.240 0.131 1.3465 0.0861 0.1050 +31121TIP3 H247987 4.439 3.103 0.195 0.6090 0.3160 0.7406 +31122TIP3 OH247988 0.085 7.523 20.682 0.3881 0.0644 -0.1519 +31122TIP3 H147989 0.157 7.515 20.745 0.5330 1.4794 -0.1157 +31122TIP3 H247990 0.126 7.503 20.597 0.2874 -1.4089 0.1115 +31123TIP3 OH247991 10.477 2.382 19.079 0.4136 -0.3247 0.3482 +31123TIP3 H147992 10.551 2.442 19.074 0.0839 0.1660 1.0564 +31123TIP3 H247993 10.401 2.440 19.089 0.1933 -0.8490 2.1115 +31124TIP3 OH247994 2.352 3.438 22.081 -0.1315 0.4108 0.2740 +31124TIP3 H147995 2.370 3.349 22.114 -1.2046 0.5664 1.3622 +31124TIP3 H247996 2.388 3.496 22.148 -1.0301 0.7617 0.4626 +31125TIP3 OH247997 7.761 0.788 22.274 0.1367 -0.0263 -0.6395 +31125TIP3 H147998 7.785 0.706 22.230 0.0700 -0.3491 -0.0785 +31125TIP3 H247999 7.841 0.840 22.273 0.3910 -0.4072 -0.3103 +31126TIP3 OH248000 9.486 7.207 21.815 0.0218 -0.4980 0.1166 +31126TIP3 H148001 9.550 7.195 21.745 1.1407 -2.1133 1.3355 +31126TIP3 H248002 9.529 7.266 21.877 -0.1992 -0.5568 0.3307 +31127TIP3 OH248003 2.143 6.714 19.141 0.4909 0.3530 0.5446 +31127TIP3 H148004 2.120 6.776 19.072 0.5652 0.4078 0.5689 +31127TIP3 H248005 2.221 6.750 19.182 -0.3105 1.0170 1.5264 +31128TIP3 OH248006 10.728 7.668 3.443 -0.2948 0.2533 0.1139 +31128TIP3 H148007 10.665 7.710 3.501 -0.8792 -1.0197 0.4515 +31128TIP3 H248008 10.813 7.701 3.472 -0.6983 0.8331 0.6625 +31129TIP3 OH248009 0.795 1.969 20.766 0.1076 -0.2097 -0.0042 +31129TIP3 H148010 0.706 1.972 20.799 -0.3529 0.8948 -1.2707 +31129TIP3 H248011 0.786 1.943 20.674 1.0173 0.5799 -0.3372 +31130TIP3 OH248012 3.366 0.762 22.196 -0.6257 0.3965 0.0731 +31130TIP3 H148013 3.315 0.843 22.199 1.4993 1.9099 -1.6870 +31130TIP3 H248014 3.454 0.790 22.172 0.5883 -2.3196 0.9703 +31131TIP3 OH248015 2.612 2.195 22.276 -0.4666 -0.3246 -0.1090 +31131TIP3 H148016 2.674 2.123 22.286 -0.7841 -0.6483 -0.3992 +31131TIP3 H248017 2.544 2.159 22.218 0.0562 0.6392 -1.3775 +31132TIP3 OH248018 5.518 7.121 1.985 0.0110 0.0755 0.2427 +31132TIP3 H148019 5.432 7.161 1.985 0.7033 1.7152 -1.6572 +31132TIP3 H248020 5.501 7.028 2.004 -2.2871 0.1135 -1.2581 +31133TIP3 OH248021 1.285 2.901 19.913 -0.1799 -0.0981 0.1031 +31133TIP3 H148022 1.352 2.875 19.976 -0.8004 0.4703 1.0069 +31133TIP3 H248023 1.305 2.993 19.893 0.9722 -0.6889 -1.7766 +31134TIP3 OH248024 10.259 8.607 21.353 -0.1169 -0.0873 -0.2558 +31134TIP3 H148025 10.167 8.621 21.332 -0.5733 -1.4023 0.7284 +31134TIP3 H248026 10.265 8.620 21.448 0.6369 -0.3342 -0.2591 +31135TIP3 OH248027 2.170 2.432 1.618 0.2129 -0.4375 -0.5227 +31135TIP3 H148028 2.078 2.452 1.635 0.5178 -0.3038 1.0498 +31135TIP3 H248029 2.212 2.518 1.609 0.5860 -0.4172 1.1118 +31136TIP3 OH248030 10.601 10.249 2.630 0.2058 -0.4041 -0.2620 +31136TIP3 H148031 10.685 10.222 2.668 0.1698 -0.4660 -0.2253 +31136TIP3 H248032 10.621 10.269 2.539 -0.1157 -2.4506 -0.8483 +31137TIP3 OH248033 6.380 7.646 3.467 -0.1688 -0.0249 -0.3765 +31137TIP3 H148034 6.469 7.658 3.435 -0.0372 -0.2122 -0.0849 +31137TIP3 H248035 6.347 7.570 3.418 0.7065 -1.5624 1.2828 +31138TIP3 OH248036 8.138 10.743 1.633 0.0943 -0.0150 0.9007 +31138TIP3 H148037 8.119 10.832 1.600 -1.0577 -1.4454 -2.8922 +31138TIP3 H248038 8.215 10.716 1.584 0.0548 -1.3398 1.5301 +31139TIP3 OH248039 10.235 1.919 0.399 -0.8336 0.3316 0.2880 +31139TIP3 H148040 10.229 1.858 0.325 1.3755 0.7939 -0.3367 +31139TIP3 H248041 10.172 1.988 0.379 -0.9170 -0.0199 -0.7094 +31140TIP3 OH248042 11.277 8.398 19.028 -0.4482 0.0803 0.3715 +31140TIP3 H148043 11.334 8.430 18.959 0.0245 -0.9179 0.2799 +31140TIP3 H248044 11.194 8.444 19.014 0.3227 1.5735 0.5371 +31141TIP3 OH248045 8.551 10.466 0.256 0.0715 0.0123 0.6148 +31141TIP3 H148046 8.554 10.502 0.344 0.5188 1.0538 0.1912 +31141TIP3 H248047 8.458 10.461 0.234 -0.0073 1.0243 0.6551 +31142TIP3 OH248048 0.319 5.250 21.795 0.0382 0.1066 0.2892 +31142TIP3 H148049 0.225 5.257 21.807 -0.1819 -0.6115 -0.7930 +31142TIP3 H248050 0.334 5.156 21.781 0.5877 0.4471 -1.7729 +31143TIP3 OH248051 11.308 2.280 1.285 -0.1528 0.0760 0.0752 +31143TIP3 H148052 11.333 2.356 1.337 -0.4582 1.2078 -1.3810 +31143TIP3 H248053 11.372 2.213 1.309 0.7973 1.1319 0.5787 +31144TIP3 OH248054 4.857 10.678 21.227 -0.0431 0.1792 0.7475 +31144TIP3 H148055 4.828 10.589 21.250 0.3054 -0.5046 -1.2813 +31144TIP3 H248056 4.953 10.671 21.222 -0.0969 0.2164 -0.9802 +31145TIP3 OH248057 11.479 8.525 3.601 -0.3948 -0.2800 -0.1335 +31145TIP3 H148058 11.411 8.577 3.644 -1.1826 -0.4358 -1.1544 +31145TIP3 H248059 11.539 8.589 3.563 -0.7166 -0.1304 -0.3878 +31146TIP3 OH248060 10.040 5.649 0.022 0.0162 -0.6699 -0.3726 +31146TIP3 H148061 10.070 5.559 0.037 -1.2083 -1.1963 -0.8665 +31146TIP3 H248062 9.995 5.673 0.102 2.5448 0.5138 0.7849 +31147TIP3 OH248063 4.438 10.269 1.549 -0.0832 0.0817 -0.1499 +31147TIP3 H148064 4.531 10.292 1.551 -0.5396 2.4157 -1.6072 +31147TIP3 H248065 4.431 10.199 1.484 0.6417 0.0310 -0.1739 +31148TIP3 OH248066 10.893 11.011 20.149 0.0503 -0.2910 -0.2588 +31148TIP3 H148067 10.839 11.005 20.069 0.7322 0.2211 -0.7738 +31148TIP3 H248068 10.899 11.105 20.165 1.6522 -0.2694 -0.8184 +31149TIP3 OH248069 9.376 9.179 22.313 -0.5673 -0.1492 -0.1519 +31149TIP3 H148070 9.349 9.088 22.323 -2.5820 0.3531 -0.4955 +31149TIP3 H248071 9.293 9.227 22.302 0.3968 1.7987 0.6647 +31150TIP3 OH248072 1.226 0.795 2.922 -0.4029 -0.4347 -0.0911 +31150TIP3 H148073 1.267 0.771 3.004 0.2286 -1.4391 -0.6823 +31150TIP3 H248074 1.157 0.730 2.909 -0.4623 -0.3163 -0.3803 +31151TIP3 OH248075 1.441 10.262 21.275 -0.1501 0.1236 0.2855 +31151TIP3 H148076 1.443 10.349 21.235 -1.2460 0.8477 1.7134 +31151TIP3 H248077 1.370 10.217 21.231 -1.0444 0.7574 1.0203 +31152TIP3 OH248078 8.552 8.383 18.637 -0.3551 0.8692 -0.1001 +31152TIP3 H148079 8.525 8.402 18.727 -1.3637 0.3970 -0.2841 +31152TIP3 H248080 8.633 8.431 18.625 0.3069 0.1711 1.3754 +31153TIP3 OH248081 4.567 7.367 0.508 -0.1304 0.4408 -0.4125 +31153TIP3 H148082 4.552 7.317 0.589 1.2842 0.3938 -0.1652 +31153TIP3 H248083 4.479 7.393 0.480 -0.6181 1.1606 1.5830 +31154TIP3 OH248084 0.183 7.986 0.028 0.5460 -0.2977 0.0617 +31154TIP3 H148085 0.182 7.918 0.095 -2.5603 -0.1315 0.3361 +31154TIP3 H248086 0.225 7.945 -0.048 2.8521 -0.9443 1.5648 +31155TIP3 OH248087 8.386 4.354 3.089 -0.3470 -0.5322 -0.4620 +31155TIP3 H148088 8.356 4.418 3.024 -1.8899 -0.9561 -0.1900 +31155TIP3 H248089 8.327 4.279 3.079 1.1897 -1.7808 -0.5089 +31156TIP3 OH248090 9.448 0.196 21.987 0.0725 0.3604 0.2083 +31156TIP3 H148091 9.369 0.164 22.030 0.1582 1.0686 0.9122 +31156TIP3 H248092 9.481 0.266 22.044 1.6141 -0.4003 0.2964 +31157TIP3 OH248093 3.024 1.857 1.348 -0.9837 0.4922 0.2585 +31157TIP3 H148094 2.931 1.859 1.371 -1.1720 3.0458 -0.4207 +31157TIP3 H248095 3.033 1.779 1.293 -2.5466 -0.2067 0.9088 +31158TIP3 OH248096 1.489 7.996 2.084 0.2720 0.0061 0.3333 +31158TIP3 H148097 1.557 7.980 2.019 -0.0164 0.7157 -0.1565 +31158TIP3 H248098 1.469 8.089 2.076 -0.1493 -0.0095 1.0674 +31159TIP3 OH248099 4.061 9.205 0.800 0.2387 0.6885 0.3847 +31159TIP3 H148100 4.084 9.255 0.879 -0.2784 2.1622 -0.3586 +31159TIP3 H248101 4.064 9.269 0.729 1.1156 -0.7003 -0.8917 +31160TIP3 OH248102 2.831 3.052 20.805 -0.1291 0.5353 -0.0185 +31160TIP3 H148103 2.842 3.097 20.722 -0.3503 -1.3584 -1.1160 +31160TIP3 H248104 2.745 3.080 20.837 -0.8744 -0.1675 -1.3595 +31161TIP3 OH248105 3.462 2.846 1.390 -0.1617 -0.0472 -0.1810 +31161TIP3 H148106 3.472 2.894 1.307 -1.6886 -0.8987 -0.9136 +31161TIP3 H248107 3.499 2.760 1.373 -0.4572 -0.2174 0.0267 +31162TIP3 OH248108 4.646 0.198 20.324 0.3876 0.4764 0.0752 +31162TIP3 H148109 4.570 0.155 20.363 1.9436 -0.2357 2.5363 +31162TIP3 H248110 4.665 0.271 20.382 0.9204 1.3756 -1.1762 +31163TIP3 OH248111 2.533 1.898 2.630 -0.6525 -0.1423 0.1230 +31163TIP3 H148112 2.618 1.890 2.588 -0.8767 0.7626 -0.5548 +31163TIP3 H248113 2.551 1.941 2.714 -0.3531 -0.7304 0.3619 +31164TIP3 OH248114 3.649 6.428 2.536 -0.3486 -0.3304 0.0482 +31164TIP3 H148115 3.559 6.429 2.569 -1.2385 0.4032 -2.2291 +31164TIP3 H248116 3.664 6.338 2.508 -1.0278 -0.0790 -1.1678 +31165TIP3 OH248117 11.470 5.973 19.668 -0.5513 0.5011 0.1610 +31165TIP3 H148118 11.530 6.047 19.676 -1.1833 1.1593 -0.9000 +31165TIP3 H248119 11.494 5.931 19.585 -1.6009 0.8412 -0.3378 +31166TIP3 OH248120 10.032 4.875 2.811 -0.6919 0.0119 0.1893 +31166TIP3 H148121 9.984 4.845 2.733 -0.5093 -0.3356 0.2062 +31166TIP3 H248122 10.012 4.968 2.817 1.6447 0.7862 -2.0423 +31167TIP3 OH248123 1.845 4.293 0.523 -0.3032 0.1237 -0.3719 +31167TIP3 H148124 1.756 4.328 0.520 -0.0683 0.8722 0.6929 +31167TIP3 H248125 1.857 4.251 0.438 -1.7247 -0.1310 -0.4810 +31168TIP3 OH248126 7.809 4.357 3.580 0.0276 0.2295 0.4186 +31168TIP3 H148127 7.723 4.331 3.614 1.3022 -1.4150 2.6240 +31168TIP3 H248128 7.799 4.353 3.485 -1.5032 -3.0309 0.5819 +31169TIP3 OH248129 3.586 6.380 20.462 0.2193 -0.5384 0.1179 +31169TIP3 H148130 3.640 6.340 20.394 1.0232 -1.9643 1.5321 +31169TIP3 H248131 3.603 6.474 20.455 0.7291 -0.7153 -1.2401 +31170TIP3 OH248132 7.070 9.497 4.163 -0.4335 -0.3925 -0.4267 +31170TIP3 H148133 7.037 9.560 4.099 0.2033 1.1958 0.7270 +31170TIP3 H248134 7.165 9.505 4.157 -0.3177 -1.7502 -0.7076 +31171TIP3 OH248135 10.700 7.951 0.879 -0.3951 -0.3504 0.0767 +31171TIP3 H148136 10.706 7.912 0.966 -0.1849 2.8366 1.6304 +31171TIP3 H248137 10.610 7.980 0.871 -0.6829 -1.4983 -1.2578 +31172TIP3 OH248138 4.116 7.021 3.436 0.4535 -0.2490 0.8214 +31172TIP3 H148139 4.089 6.983 3.520 -0.8993 -1.9626 -0.3120 +31172TIP3 H248140 4.183 6.960 3.403 -0.8072 -1.0037 -0.4372 +31173TIP3 OH248141 9.259 3.822 20.262 -0.4734 -0.0985 -0.0604 +31173TIP3 H148142 9.166 3.832 20.244 -0.6001 -0.3188 0.4463 +31173TIP3 H248143 9.292 3.769 20.190 -0.2544 1.9149 -1.5109 +31174TIP3 OH248144 5.208 5.612 1.122 -0.9510 -0.5836 0.1641 +31174TIP3 H148145 5.115 5.629 1.112 -1.6907 -2.7985 2.2182 +31174TIP3 H248146 5.213 5.518 1.140 1.6614 -0.4571 0.5046 +31175TIP3 OH248147 1.543 9.572 22.364 -0.3034 -0.6261 0.1604 +31175TIP3 H148148 1.636 9.576 22.383 -0.5417 0.4452 1.2029 +31175TIP3 H248149 1.516 9.663 22.353 -1.4147 -0.8364 0.9019 +31176TIP3 OH248150 9.973 7.050 2.282 0.0503 -0.1705 0.3602 +31176TIP3 H148151 9.936 7.070 2.196 0.5579 0.2782 0.2349 +31176TIP3 H248152 10.043 6.987 2.264 -0.7113 -1.0989 0.6073 +31177TIP3 OH248153 7.268 6.232 2.783 -0.0380 0.0626 -0.4683 +31177TIP3 H148154 7.259 6.143 2.819 -0.2996 -0.4291 -1.6900 +31177TIP3 H248155 7.330 6.276 2.842 -0.9902 -0.4599 0.9864 +31178TIP3 OH248156 3.095 4.967 21.401 1.2693 0.2948 -0.1263 +31178TIP3 H148157 3.102 4.896 21.464 0.2264 0.6455 0.4119 +31178TIP3 H248158 3.001 4.988 21.398 1.5423 1.6420 -0.2623 +31179TIP3 OH248159 10.751 2.892 1.593 0.5305 0.0879 0.8614 +31179TIP3 H148160 10.767 2.986 1.580 1.7685 -0.2732 -0.4899 +31179TIP3 H248161 10.691 2.888 1.667 -1.2811 2.0764 -0.3620 +31180TIP3 OH248162 2.018 4.842 0.271 -0.3725 0.1302 0.2600 +31180TIP3 H148163 2.068 4.845 0.352 -0.6699 -0.1140 0.4564 +31180TIP3 H248164 2.030 4.928 0.231 0.4173 -0.0197 0.1743 +31181TIP3 OH248165 10.761 2.945 20.624 0.1177 0.3953 0.1189 +31181TIP3 H148166 10.716 2.902 20.697 0.0845 1.2821 0.6289 +31181TIP3 H248167 10.854 2.926 20.639 -0.0407 -1.5822 -1.0264 +31182TIP3 OH248168 7.550 7.012 19.673 -0.1502 -0.5502 -0.2383 +31182TIP3 H148169 7.520 6.922 19.658 -1.2064 -0.2656 0.1158 +31182TIP3 H248170 7.635 7.016 19.629 -0.9251 -1.1736 -1.8636 +31183TIP3 OH248171 1.841 8.430 21.005 0.2793 0.5112 -0.9471 +31183TIP3 H148172 1.831 8.523 20.984 -2.3170 0.7927 0.9798 +31183TIP3 H248173 1.892 8.429 21.086 0.3942 0.2692 -1.0227 +31184TIP3 OH248174 7.550 6.694 20.643 -0.3123 0.4334 -0.2180 +31184TIP3 H148175 7.569 6.715 20.551 0.2235 0.8653 -0.0094 +31184TIP3 H248176 7.505 6.610 20.639 0.0442 0.2690 -0.8512 +31185TIP3 OH248177 4.180 6.846 0.502 -0.0162 -0.3123 -0.5498 +31185TIP3 H148178 4.216 6.791 0.572 -0.0091 0.2938 -0.0745 +31185TIP3 H248179 4.127 6.911 0.547 0.8661 0.7630 -1.0073 +31186TIP3 OH248180 3.472 10.100 2.103 -0.1111 -0.1212 0.0411 +31186TIP3 H148181 3.469 10.179 2.048 0.4893 0.0209 0.2057 +31186TIP3 H248182 3.419 10.122 2.180 0.6823 0.4096 0.4478 +31187TIP3 OH248183 11.154 9.294 2.302 -0.0553 -0.7264 0.3892 +31187TIP3 H148184 11.158 9.331 2.390 -0.0511 0.8863 -0.2550 +31187TIP3 H248185 11.245 9.284 2.276 -0.0590 -0.4352 0.2637 +31188TIP3 OH248186 10.144 9.343 1.286 0.1040 -0.0074 -0.0201 +31188TIP3 H148187 10.216 9.281 1.291 1.5775 1.6432 0.2153 +31188TIP3 H248188 10.129 9.356 1.193 -0.6681 -1.1764 -0.0782 +31189TIP3 OH248189 8.180 5.510 0.903 -0.0074 -0.3979 0.3050 +31189TIP3 H148190 8.190 5.434 0.960 -1.0495 -0.6056 0.2439 +31189TIP3 H248191 8.085 5.516 0.888 0.1472 0.3397 -0.4701 +31190TIP3 OH248192 10.594 4.503 1.100 -0.4481 -0.2225 -0.3341 +31190TIP3 H148193 10.524 4.523 1.162 -0.5334 1.2956 -0.8954 +31190TIP3 H248194 10.584 4.566 1.029 2.8281 1.6772 0.6507 +31191TIP3 OH248195 7.781 6.395 18.897 0.8091 0.3109 -0.0538 +31191TIP3 H148196 7.781 6.300 18.890 -0.5665 0.3479 -1.0548 +31191TIP3 H248197 7.771 6.412 18.991 1.1226 -0.5341 0.1404 +31192TIP3 OH248198 1.530 6.575 2.329 0.2021 -0.1256 -0.1057 +31192TIP3 H148199 1.527 6.485 2.298 1.0479 -0.3679 0.4942 +31192TIP3 H248200 1.603 6.578 2.390 2.1082 1.6261 -2.2714 +31193TIP3 OH248201 6.422 0.706 22.105 -0.2672 0.4120 0.2831 +31193TIP3 H148202 6.496 0.766 22.119 0.3536 0.1935 -1.7324 +31193TIP3 H248203 6.463 0.621 22.091 -1.1438 -0.5795 3.1453 +31194TIP3 OH248204 9.269 10.286 20.086 0.4423 0.7449 0.4141 +31194TIP3 H148205 9.206 10.219 20.058 2.2124 -1.4514 1.4153 +31194TIP3 H248206 9.229 10.324 20.164 -0.0119 -0.0396 0.5787 +31195TIP3 OH248207 2.485 1.824 20.135 -0.2398 0.1187 0.0508 +31195TIP3 H148208 2.460 1.915 20.155 -0.7456 0.0555 -0.2894 +31195TIP3 H248209 2.459 1.774 20.212 1.5869 0.5099 0.9804 +31196TIP3 OH248210 7.222 9.251 20.458 -0.4353 -0.0708 -0.1349 +31196TIP3 H148211 7.255 9.165 20.433 -2.4138 -1.0015 0.2593 +31196TIP3 H248212 7.131 9.251 20.428 -0.9606 1.2527 1.3266 +31197TIP3 OH248213 4.020 2.634 3.108 -0.1133 -0.4253 -0.3882 +31197TIP3 H148214 4.042 2.659 3.018 -0.3461 -0.8281 -0.5622 +31197TIP3 H248215 4.055 2.546 3.117 -1.5708 -1.0643 -0.6563 +31198TIP3 OH248216 9.992 8.098 2.002 0.6533 0.0504 -0.0660 +31198TIP3 H148217 9.904 8.068 2.024 1.2191 -1.1710 0.6257 +31198TIP3 H248218 10.037 8.107 2.086 0.8022 2.0059 -0.3145 +31199TIP3 OH248219 8.217 4.506 0.826 -0.5395 -0.1735 0.2231 +31199TIP3 H148220 8.250 4.486 0.739 0.7862 -0.4945 0.7688 +31199TIP3 H248221 8.204 4.601 0.826 -2.4813 -0.3968 -0.9334 +31200TIP3 OH248222 3.739 8.524 2.764 0.4820 -0.3109 0.0398 +31200TIP3 H148223 3.774 8.581 2.833 -1.1582 0.7953 0.0151 +31200TIP3 H248224 3.734 8.437 2.805 1.3965 -0.0986 0.6458 +31201TIP3 OH248225 5.844 9.982 19.480 -0.6984 0.4244 -0.6516 +31201TIP3 H148226 5.767 9.963 19.535 1.4046 0.8361 2.7176 +31201TIP3 H248227 5.821 10.061 19.433 -1.9851 1.1894 1.1443 +31202TIP3 OH248228 9.126 7.937 1.132 0.1188 0.6995 -0.5700 +31202TIP3 H148229 9.138 7.846 1.106 0.8810 0.0272 1.8493 +31202TIP3 H248230 9.046 7.964 1.086 0.0380 -1.0702 -1.5898 +31203TIP3 OH248231 2.235 8.386 0.711 -0.2284 -0.4057 -0.3110 +31203TIP3 H148232 2.198 8.332 0.782 -0.9664 0.1033 -0.3005 +31203TIP3 H248233 2.251 8.324 0.640 -1.0408 -0.6609 -0.2868 +31204TIP3 OH248234 11.172 1.159 20.553 -0.8217 0.1267 -0.4807 +31204TIP3 H148235 11.237 1.172 20.484 2.2972 -1.3049 1.9282 +31204TIP3 H248236 11.186 1.232 20.614 -1.8750 0.0628 -0.1310 +31205TIP3 OH248237 7.901 8.882 22.115 -0.2358 -0.0572 -0.5342 +31205TIP3 H148238 7.854 8.921 22.189 -0.1258 -1.4229 0.3080 +31205TIP3 H248239 7.969 8.945 22.094 1.2144 -0.5940 2.0817 +31206TIP3 OH248240 2.926 0.937 1.960 0.6995 0.0309 0.1977 +31206TIP3 H148241 2.849 0.894 1.997 0.5767 0.2189 0.1618 +31206TIP3 H248242 2.912 0.935 1.866 -0.4179 2.1657 0.2542 +31207TIP3 OH248243 5.787 10.886 19.134 -0.8461 0.1368 -0.2908 +31207TIP3 H148244 5.789 10.977 19.163 -0.5206 -0.4357 1.6115 +31207TIP3 H248245 5.830 10.887 19.048 -0.0270 1.6434 0.1018 +31208TIP3 OH248246 10.574 6.395 19.878 0.3040 0.4428 -0.2989 +31208TIP3 H148247 10.642 6.328 19.869 0.3143 0.6230 -1.9112 +31208TIP3 H248248 10.590 6.456 19.806 -1.8921 0.1707 -1.1074 +31209TIP3 OH248249 6.265 4.656 20.081 -0.4103 -0.0791 -0.0434 +31209TIP3 H148250 6.217 4.727 20.124 0.8167 1.5439 -1.2219 +31209TIP3 H248251 6.347 4.651 20.129 0.1373 0.3836 -0.8943 +31210TIP3 OH248252 10.733 0.835 2.238 -0.0520 0.4115 0.0087 +31210TIP3 H148253 10.662 0.790 2.192 -1.4549 -0.0475 2.4819 +31210TIP3 H248254 10.721 0.927 2.215 -0.8827 0.2306 -0.3102 +31211TIP3 OH248255 10.957 6.110 19.155 0.1072 0.5713 0.3049 +31211TIP3 H148256 10.987 6.101 19.246 -1.1654 1.0438 0.8025 +31211TIP3 H248257 10.979 6.200 19.132 -3.1011 1.8404 1.5948 +31212TIP3 OH248258 8.750 1.020 1.219 -0.8293 -0.1821 0.0881 +31212TIP3 H148259 8.752 1.105 1.176 1.5000 -0.1538 0.1034 +31212TIP3 H248260 8.668 0.980 1.190 -2.0568 2.0993 0.2256 +31213TIP3 OH248261 9.710 3.531 1.396 0.8644 0.0985 0.3202 +31213TIP3 H148262 9.720 3.454 1.340 0.0954 0.0618 0.2181 +31213TIP3 H248263 9.770 3.515 1.469 -0.2338 -1.2456 0.9795 +31214TIP3 OH248264 6.195 0.431 22.123 -0.6663 0.2638 0.3283 +31214TIP3 H148265 6.290 0.438 22.115 -0.7660 0.5910 -0.7368 +31214TIP3 H248266 6.177 0.337 22.124 -0.3980 0.1916 -0.5659 +31215TIP3 OH248267 1.417 9.116 3.224 0.2954 0.4959 0.5190 +31215TIP3 H148268 1.344 9.177 3.211 -0.6399 -0.4694 1.0673 +31215TIP3 H248269 1.443 9.127 3.315 0.2846 0.2485 0.5531 +31216TIP3 OH248270 9.855 2.633 1.909 -0.1172 0.1466 0.0060 +31216TIP3 H148271 9.906 2.558 1.876 1.2299 1.1485 -0.2915 +31216TIP3 H248272 9.918 2.685 1.959 -0.6568 1.7824 -0.9184 +31217TIP3 OH248273 5.766 1.804 0.780 0.1421 0.2516 -0.3429 +31217TIP3 H148274 5.672 1.797 0.766 -0.0712 -1.7025 1.5871 +31217TIP3 H248275 5.782 1.761 0.864 2.9226 -0.7732 -1.2476 +31218TIP3 OH248276 8.330 9.628 19.966 -0.1138 0.5552 -0.1968 +31218TIP3 H148277 8.264 9.656 20.030 -0.1949 2.3239 -0.9998 +31218TIP3 H248278 8.414 9.648 20.008 -0.1657 1.6805 -0.5914 +31219TIP3 OH248279 7.005 4.061 3.147 -0.6287 -0.3097 0.0991 +31219TIP3 H148280 7.028 4.154 3.145 1.1478 -0.7362 -1.2294 +31219TIP3 H248281 6.997 4.036 3.055 1.4304 -2.0198 0.3001 +31220TIP3 OH248282 5.330 7.347 0.857 -0.2943 -1.0010 0.0677 +31220TIP3 H148283 5.361 7.351 0.767 0.8675 2.3102 0.4595 +31220TIP3 H248284 5.385 7.280 0.898 2.6425 0.8045 -0.6202 +31221TIP3 OH248285 11.262 6.417 19.809 -0.2381 0.0682 -0.7611 +31221TIP3 H148286 11.186 6.421 19.751 -1.0780 -2.5535 0.0121 +31221TIP3 H248287 11.337 6.427 19.750 -1.1142 1.8007 -1.6555 +31222TIP3 OH248288 2.351 7.064 19.882 0.1334 0.0573 -0.1245 +31222TIP3 H148289 2.380 6.989 19.933 -0.3500 -0.1281 -0.1123 +31222TIP3 H248290 2.427 7.121 19.876 0.3401 -0.1662 0.3553 +31223TIP3 OH248291 4.011 5.677 21.202 0.4900 -0.2064 -0.2557 +31223TIP3 H148292 4.039 5.657 21.113 -0.4796 1.1432 -0.9057 +31223TIP3 H248293 4.005 5.592 21.245 0.2772 -0.9491 -1.6939 +31224TIP3 OH248294 8.904 9.818 2.255 0.1664 -0.3090 0.1180 +31224TIP3 H148295 8.943 9.813 2.167 0.0231 0.8229 -0.0331 +31224TIP3 H248296 8.908 9.911 2.277 -1.5245 -0.3080 0.5266 +31225TIP3 OH248297 10.245 6.845 21.313 0.2919 -1.0291 -0.1708 +31225TIP3 H148298 10.332 6.868 21.280 -1.1488 0.9018 -3.0336 +31225TIP3 H248299 10.225 6.913 21.377 -0.2042 0.3503 -1.7104 +31226TIP3 OH248300 10.046 8.874 20.162 0.2585 -0.8410 0.4448 +31226TIP3 H148301 10.113 8.829 20.215 2.7438 -1.6945 -3.0381 +31226TIP3 H248302 10.096 8.932 20.105 -1.9231 -1.5174 -2.3697 +31227TIP3 OH248303 5.219 3.634 3.206 -0.1198 0.4098 -0.3821 +31227TIP3 H148304 5.273 3.642 3.285 0.6302 -1.6477 -0.6166 +31227TIP3 H248305 5.144 3.582 3.235 0.5376 -1.0153 -1.1557 +31228TIP3 OH248306 5.562 7.483 2.518 0.5078 0.1976 0.2011 +31228TIP3 H148307 5.647 7.509 2.552 0.1897 -0.0461 1.2148 +31228TIP3 H248308 5.563 7.511 2.426 2.0734 -0.7441 -0.0945 +31229TIP3 OH248309 4.144 5.444 1.833 -0.3815 -0.1396 0.4219 +31229TIP3 H148310 4.098 5.448 1.749 -1.1001 -1.3356 0.7480 +31229TIP3 H248311 4.233 5.473 1.812 -0.2228 -1.5352 -1.0071 +31230TIP3 OH248312 5.759 9.743 2.925 0.3549 -0.3705 -0.4415 +31230TIP3 H148313 5.830 9.736 2.861 -0.1857 -0.3913 -1.0471 +31230TIP3 H248314 5.746 9.837 2.937 1.0682 -0.3589 0.3387 +31231TIP3 OH248315 10.207 1.820 3.976 0.6307 0.6158 -0.4228 +31231TIP3 H148316 10.196 1.909 4.010 -2.5538 0.3178 -0.2956 +31231TIP3 H248317 10.157 1.819 3.894 1.0793 -0.9176 -0.7153 +31232TIP3 OH248318 2.337 10.518 19.756 -0.1278 0.0260 0.2601 +31232TIP3 H148319 2.376 10.435 19.784 -1.4436 -0.5445 0.4601 +31232TIP3 H248320 2.243 10.502 19.757 -0.3689 1.2472 -0.5985 +31233TIP3 OH248321 11.303 0.609 21.129 0.0205 -0.4926 -0.0139 +31233TIP3 H148322 11.352 0.579 21.053 1.3272 -0.2825 0.7237 +31233TIP3 H248323 11.225 0.651 21.093 -1.4569 -3.9237 -1.1176 +31234TIP3 OH248324 7.729 6.501 21.771 0.6115 -0.1604 0.2425 +31234TIP3 H148325 7.756 6.543 21.689 0.6732 -0.0494 0.3188 +31234TIP3 H248326 7.795 6.433 21.786 1.0783 0.3694 0.6359 +31235TIP3 OH248327 6.960 6.482 0.422 0.5662 0.4916 0.3609 +31235TIP3 H148328 6.916 6.516 0.500 2.0407 0.5455 1.1918 +31235TIP3 H248329 7.007 6.405 0.453 2.0982 1.1662 -0.2219 +31236TIP3 OH248330 8.822 7.953 19.941 0.0328 -0.1928 -0.5802 +31236TIP3 H148331 8.865 7.871 19.967 -0.3629 -0.1728 0.1745 +31236TIP3 H248332 8.894 8.008 19.909 0.3331 -0.7574 -0.8927 +31237TIP3 OH248333 1.151 2.329 3.633 -0.1078 0.1332 0.3995 +31237TIP3 H148334 1.141 2.244 3.678 -0.4898 -1.2151 -2.0665 +31237TIP3 H248335 1.243 2.350 3.642 0.6594 -2.0660 -1.3785 +31238TIP3 OH248336 7.942 8.584 3.300 0.0931 -0.2076 -0.1019 +31238TIP3 H148337 7.924 8.621 3.386 0.3453 -0.2993 -0.0115 +31238TIP3 H248338 7.883 8.632 3.241 0.3992 0.3178 0.0186 +31239TIP3 OH248339 5.936 2.376 21.680 0.7583 -0.0487 0.3133 +31239TIP3 H148340 5.903 2.403 21.595 1.0336 1.4990 0.6604 +31239TIP3 H248341 6.031 2.387 21.674 0.7331 0.6385 0.9882 +31240TIP3 OH248342 0.712 5.022 21.137 0.2650 0.9165 0.3820 +31240TIP3 H148343 0.658 5.100 21.156 -1.2548 0.2022 -0.7414 +31240TIP3 H248344 0.657 4.970 21.078 0.7162 -1.6442 2.1133 +31241TIP3 OH248345 10.430 6.969 2.014 -0.0478 -0.3363 -0.3368 +31241TIP3 H148346 10.338 6.991 1.998 -0.2499 -0.6999 0.3176 +31241TIP3 H248347 10.468 7.050 2.048 -0.3094 -0.4022 0.1234 +31242TIP3 OH248348 2.073 3.463 19.575 0.0501 0.1070 -0.1621 +31242TIP3 H148349 2.122 3.412 19.639 0.0393 0.9054 0.5032 +31242TIP3 H248350 2.039 3.399 19.514 -0.6357 -0.7660 1.1004 +31243TIP3 OH248351 0.413 7.308 3.327 -0.7933 0.3785 0.6288 +31243TIP3 H148352 0.447 7.392 3.296 -0.9743 0.2466 0.0685 +31243TIP3 H248353 0.447 7.300 3.417 0.2657 0.4680 0.2492 +31244TIP3 OH248354 6.169 4.752 20.330 -0.4054 0.0062 -0.2472 +31244TIP3 H148355 6.093 4.747 20.388 0.8028 -2.3995 1.2794 +31244TIP3 H248356 6.215 4.831 20.357 -1.8205 0.9698 -0.5620 +31245TIP3 OH248357 8.968 10.079 2.327 0.1500 -0.1834 0.7181 +31245TIP3 H148358 8.985 10.071 2.421 -1.3901 1.4388 1.1907 +31245TIP3 H248359 8.876 10.104 2.322 0.5493 1.1022 -1.1483 +31246TIP3 OH248360 4.286 10.727 19.353 -0.6412 -0.5518 -0.0128 +31246TIP3 H148361 4.375 10.749 19.323 -1.0405 0.0897 -0.7501 +31246TIP3 H248362 4.242 10.812 19.362 -0.7618 -0.7546 1.7486 +31247TIP3 OH248363 3.105 2.503 22.030 -0.4174 0.2977 0.1346 +31247TIP3 H148364 3.023 2.454 22.016 -0.9086 1.3949 -1.0075 +31247TIP3 H248365 3.093 2.545 22.115 -0.3195 -0.8882 0.7615 +31248TIP3 OH248366 1.371 6.245 2.883 0.1258 -0.3425 -0.1834 +31248TIP3 H148367 1.355 6.181 2.953 -0.8972 -1.1745 -1.1445 +31248TIP3 H248368 1.298 6.234 2.823 0.3165 1.2508 -0.7566 +31249TIP3 OH248369 11.249 9.672 2.401 -1.0671 0.0350 0.1644 +31249TIP3 H148370 11.200 9.752 2.420 0.1002 0.2465 2.7761 +31249TIP3 H248371 11.313 9.698 2.336 -0.3102 1.4370 1.4141 +31250TIP3 OH248372 0.445 5.330 2.939 0.1121 -0.2360 -0.3718 +31250TIP3 H148373 0.377 5.355 2.875 -0.0492 1.9124 0.5531 +31250TIP3 H248374 0.526 5.331 2.888 -0.2330 -0.2628 -0.9359 +31251TIP3 OH248375 7.417 10.000 0.895 -0.4848 0.0601 0.1261 +31251TIP3 H148376 7.391 9.925 0.949 -0.2990 -0.4595 -0.5006 +31251TIP3 H248377 7.340 10.021 0.843 -0.8187 0.8612 0.9037 +31252TIP3 OH248378 4.268 7.355 2.652 0.7680 -0.6966 0.4964 +31252TIP3 H148379 4.339 7.420 2.646 -0.2986 0.3991 -0.9253 +31252TIP3 H248380 4.252 7.329 2.562 -3.9634 2.8505 -0.0069 +31253TIP3 OH248381 6.454 0.197 18.919 0.1200 0.0364 -0.0861 +31253TIP3 H148382 6.511 0.233 18.851 0.1323 3.0489 1.3824 +31253TIP3 H248383 6.367 0.231 18.898 0.1963 1.3904 1.5614 +31254TIP3 OH248384 10.119 11.097 1.704 -0.1270 0.6372 -0.3478 +31254TIP3 H148385 10.147 11.189 1.701 -0.9720 0.8739 -1.1839 +31254TIP3 H248386 10.028 11.098 1.676 0.5125 -0.7241 -2.7761 +31255TIP3 OH248387 8.685 2.332 21.076 -0.3195 0.1338 -0.3675 +31255TIP3 H148388 8.660 2.376 21.158 0.3634 0.8215 -0.5256 +31255TIP3 H248389 8.777 2.354 21.064 -0.7416 1.0959 -1.9966 +31256TIP3 OH248390 1.115 8.590 1.442 -0.5834 0.4134 0.3019 +31256TIP3 H148391 1.165 8.646 1.382 0.0744 -0.1146 0.3394 +31256TIP3 H248392 1.039 8.642 1.466 -0.5920 0.8329 -0.5942 +31257TIP3 OH248393 10.673 10.693 3.219 -0.2196 0.6376 -0.7500 +31257TIP3 H148394 10.736 10.762 3.199 0.7379 0.7108 2.0384 +31257TIP3 H248395 10.590 10.739 3.229 0.1706 1.2414 -0.1516 +31258TIP3 OH248396 2.365 11.142 1.391 -0.0851 -0.4446 0.2138 +31258TIP3 H148397 2.417 11.220 1.376 0.4495 -0.8248 0.0396 +31258TIP3 H248398 2.289 11.152 1.334 -1.7066 1.4530 2.5326 +31259TIP3 OH248399 5.759 7.858 19.064 -0.4324 -0.1317 0.4468 +31259TIP3 H148400 5.766 7.938 19.116 -0.5100 0.4311 -0.3950 +31259TIP3 H248401 5.667 7.832 19.072 -0.6220 0.3819 -0.0246 +31260TIP3 OH248402 3.378 4.428 3.508 -0.1646 -0.2909 -0.5718 +31260TIP3 H148403 3.430 4.504 3.534 0.0382 0.7811 -3.6038 +31260TIP3 H248404 3.434 4.353 3.527 0.8759 0.5512 -0.1890 +31261TIP3 OH248405 10.069 4.316 22.161 0.2390 -0.6033 0.6405 +31261TIP3 H148406 10.102 4.400 22.194 -2.0397 0.7138 -0.1971 +31261TIP3 H248407 10.127 4.294 22.088 0.5741 0.5333 0.5496 +31262TIP3 OH248408 3.382 4.259 0.886 0.1547 -0.2307 0.1019 +31262TIP3 H148409 3.445 4.331 0.879 -1.8578 1.6868 0.5820 +31262TIP3 H248410 3.361 4.237 0.795 0.4597 0.0798 -0.0480 +31263TIP3 OH248411 5.491 0.560 3.007 0.5740 0.8168 -0.0302 +31263TIP3 H148412 5.502 0.471 3.040 0.9610 0.8500 -0.0662 +31263TIP3 H248413 5.532 0.616 3.074 -1.4340 1.1326 1.0016 +31264TIP3 OH248414 1.659 7.063 22.027 -0.3913 -0.0801 -0.1841 +31264TIP3 H148415 1.597 7.034 22.094 -2.5690 0.2807 -1.9173 +31264TIP3 H248416 1.608 7.062 21.946 2.4108 -1.6023 -2.1013 +31265TIP3 OH248417 9.921 10.440 3.849 0.3677 -0.0032 1.1798 +31265TIP3 H148418 9.866 10.501 3.800 1.3383 1.5368 1.9481 +31265TIP3 H248419 9.860 10.394 3.907 -0.4748 -0.3148 0.0821 +31266TIP3 OH248420 0.333 9.563 0.642 0.4187 0.0133 -0.3593 +31266TIP3 H148421 0.394 9.587 0.572 -0.8930 3.4519 -0.4909 +31266TIP3 H248422 0.326 9.641 0.696 -2.0197 -1.0656 1.0402 +31267TIP3 OH248423 2.765 0.447 1.351 -0.2940 0.1717 0.4211 +31267TIP3 H148424 2.826 0.374 1.364 -0.7759 0.1670 3.3123 +31267TIP3 H248425 2.806 0.521 1.395 -1.4716 0.6729 0.7203 +31268TIP3 OH248426 11.118 7.903 2.878 0.0085 -0.4771 -0.6709 +31268TIP3 H148427 11.026 7.929 2.864 0.1940 1.3589 1.1307 +31268TIP3 H248428 11.168 7.960 2.820 0.1425 0.2544 0.1448 +31269TIP3 OH248429 2.904 7.735 2.793 0.0538 0.3092 0.0051 +31269TIP3 H148430 2.824 7.786 2.798 1.0289 1.8025 1.2100 +31269TIP3 H248431 2.961 7.786 2.735 -0.3550 -1.5432 -2.1853 +31270TIP3 OH248432 9.047 6.532 2.658 -0.4709 -0.2837 0.1022 +31270TIP3 H148433 9.035 6.575 2.743 -2.3833 0.0305 -0.2762 +31270TIP3 H248434 9.053 6.604 2.596 1.8300 -0.4842 0.0048 +31271TIP3 OH248435 8.733 11.549 20.346 -0.3038 -0.5963 0.1766 +31271TIP3 H148436 8.753 11.489 20.418 -0.6649 0.0080 0.7895 +31271TIP3 H248437 8.819 11.580 20.316 -0.1651 -0.6772 0.4899 +31272TIP3 OH248438 8.326 4.394 19.503 0.5775 -0.0393 0.3470 +31272TIP3 H148439 8.418 4.421 19.509 0.6725 -0.4632 0.9307 +31272TIP3 H248440 8.318 4.358 19.415 1.1318 -0.5573 0.5003 +31273TIP3 OH248441 5.501 10.740 19.179 -0.0116 0.5253 -0.2288 +31273TIP3 H148442 5.517 10.646 19.174 -1.2208 0.3139 -0.3486 +31273TIP3 H248443 5.554 10.777 19.108 0.0113 -0.1245 -0.5553 +31274TIP3 OH248444 9.785 8.032 19.381 0.1916 0.3476 0.3192 +31274TIP3 H148445 9.809 7.971 19.451 -3.2096 0.6901 1.9552 +31274TIP3 H248446 9.827 8.114 19.407 0.5058 0.0113 0.9098 +31275TIP3 OH248447 2.243 1.958 1.223 0.0954 0.1098 -0.0808 +31275TIP3 H148448 2.172 1.995 1.170 1.0595 0.9580 -0.8032 +31275TIP3 H248449 2.277 2.031 1.274 2.9281 0.6865 -2.5389 +31276TIP3 OH248450 9.088 0.040 20.755 0.2752 0.1770 -0.4457 +31276TIP3 H148451 9.115 0.108 20.692 -1.2071 -0.4094 -1.7815 +31276TIP3 H248452 9.007 0.004 20.718 0.4279 -1.5627 0.8097 +31277TIP3 OH248453 8.267 10.090 20.891 0.6440 0.2320 -0.3031 +31277TIP3 H148454 8.203 10.076 20.821 0.7002 0.5308 -0.4196 +31277TIP3 H248455 8.230 10.160 20.944 -0.4334 -1.4345 1.2389 +31278TIP3 OH248456 4.265 7.193 1.256 -0.7795 -0.0843 0.2699 +31278TIP3 H148457 4.209 7.263 1.289 -1.0244 -0.0964 -0.1127 +31278TIP3 H248458 4.229 7.113 1.295 -0.7086 -0.0348 0.4368 +31279TIP3 OH248459 3.493 3.834 3.629 -0.6414 -0.2988 -0.4176 +31279TIP3 H148460 3.424 3.900 3.629 -0.7134 -0.3736 0.1011 +31279TIP3 H248461 3.496 3.801 3.719 -2.2924 -2.7594 -1.1742 +31280TIP3 OH248462 1.438 5.609 2.895 -0.6030 0.5703 -0.3925 +31280TIP3 H148463 1.475 5.697 2.899 1.0309 -0.1154 1.1711 +31280TIP3 H248464 1.379 5.605 2.970 2.7050 -0.9451 2.4327 +31281TIP3 OH248465 2.345 10.138 21.335 -0.1500 0.1594 -0.5427 +31281TIP3 H148466 2.307 10.051 21.344 -0.5100 0.2586 -1.0650 +31281TIP3 H248467 2.270 10.197 21.335 0.0656 0.4330 -0.6196 +31282TIP3 OH248468 6.521 2.194 21.607 0.1911 -0.2252 -0.0126 +31282TIP3 H148469 6.558 2.282 21.600 -1.1074 0.6275 2.4984 +31282TIP3 H248470 6.595 2.136 21.594 1.5144 1.3052 0.3076 +31283TIP3 OH248471 1.230 2.547 19.475 -0.1298 0.4796 0.1262 +31283TIP3 H148472 1.168 2.474 19.485 -1.8293 2.0768 2.1851 +31283TIP3 H248473 1.253 2.571 19.565 3.0077 0.4322 -0.5632 +31284TIP3 OH248474 8.855 9.821 21.907 0.0479 0.3107 0.0228 +31284TIP3 H148475 8.824 9.900 21.863 -0.6859 -1.1060 -2.1864 +31284TIP3 H248476 8.928 9.791 21.853 1.6440 0.4970 1.9670 +31285TIP3 OH248477 3.427 9.604 21.574 -0.1115 0.0190 -0.0369 +31285TIP3 H148478 3.352 9.635 21.626 -0.1271 -0.2732 0.1180 +31285TIP3 H248479 3.410 9.636 21.486 -1.0927 -1.1273 -0.2956 +31286TIP3 OH248480 7.985 3.236 1.959 0.2904 -0.3404 -0.2053 +31286TIP3 H148481 7.904 3.197 1.928 -0.1541 -1.7943 2.4375 +31286TIP3 H248482 8.045 3.161 1.969 -0.0383 -0.3246 3.4135 +31287TIP3 OH248483 10.351 7.156 0.238 -0.1553 0.2614 -0.3555 +31287TIP3 H148484 10.353 7.218 0.311 -2.6267 0.7765 -0.6571 +31287TIP3 H248485 10.307 7.079 0.273 -0.1947 0.0125 -0.9459 +31288TIP3 OH248486 10.544 0.784 2.045 -0.0688 0.5825 -0.4266 +31288TIP3 H148487 10.548 0.737 1.962 -0.9539 -0.0857 -0.1104 +31288TIP3 H248488 10.465 0.751 2.088 1.7353 -1.1446 1.8880 +31289TIP3 OH248489 0.093 9.449 3.659 -0.0479 -0.1039 0.5614 +31289TIP3 H148490 0.133 9.442 3.746 2.6554 0.3864 -0.5374 +31289TIP3 H248491 0.110 9.539 3.632 1.7826 -0.9978 -1.5784 +31290TIP3 OH248492 10.848 11.451 21.748 -0.4588 0.0428 0.2979 +31290TIP3 H148493 10.782 11.440 21.815 0.9247 -0.5479 1.6257 +31290TIP3 H248494 10.825 11.388 21.680 -0.8994 -0.6132 1.0463 +31291TIP3 OH248495 10.682 4.787 21.177 0.3669 0.1736 0.1825 +31291TIP3 H148496 10.623 4.755 21.245 0.4231 -1.4260 -0.4967 +31291TIP3 H248497 10.760 4.817 21.225 -0.3335 0.8045 0.9512 +31292TIP3 OH248498 7.693 10.210 0.603 0.7872 0.3267 -0.3023 +31292TIP3 H148499 7.638 10.157 0.546 -0.3194 1.3230 -0.1963 +31292TIP3 H248500 7.639 10.286 0.625 0.8911 -0.3267 2.6385 +31293TIP3 OH248501 0.708 0.723 0.718 0.5303 0.4961 -0.0183 +31293TIP3 H148502 0.696 0.799 0.661 1.5417 0.0703 -0.8456 +31293TIP3 H248503 0.703 0.648 0.659 0.0165 -0.0526 0.7129 +31294TIP3 OH248504 5.601 9.853 20.163 -0.0899 -0.1498 0.2223 +31294TIP3 H148505 5.674 9.890 20.214 -0.5900 -0.5293 1.2503 +31294TIP3 H248506 5.552 9.802 20.227 -0.7257 -0.6720 -0.6750 +31295TIP3 OH248507 7.079 10.950 0.616 0.4751 0.3378 0.1840 +31295TIP3 H148508 7.157 11.007 0.613 0.7483 -0.0713 -0.8292 +31295TIP3 H248509 7.067 10.931 0.709 0.5233 1.8518 0.5251 +31296TIP3 OH248510 4.636 8.784 20.149 0.1583 0.0122 -0.0043 +31296TIP3 H148511 4.635 8.705 20.204 0.4857 -0.2984 -0.4286 +31296TIP3 H248512 4.578 8.762 20.076 -0.5125 0.5358 0.3638 +31297TIP3 OH248513 1.795 9.367 20.075 0.9475 -0.4486 -0.3059 +31297TIP3 H148514 1.823 9.418 20.151 2.6971 -1.2611 -0.3594 +31297TIP3 H248515 1.708 9.334 20.098 -0.2064 2.3837 -0.2166 +31298TIP3 OH248516 3.808 7.432 2.100 0.1108 -0.5467 -0.1910 +31298TIP3 H148517 3.811 7.482 2.019 2.4592 0.1026 0.2383 +31298TIP3 H248518 3.866 7.479 2.160 0.7574 -2.6189 0.9084 +31299TIP3 OH248519 1.870 5.013 0.646 -0.3512 -0.4520 0.0810 +31299TIP3 H148520 1.918 4.957 0.707 0.8118 1.0435 0.6190 +31299TIP3 H248521 1.830 4.953 0.584 0.1267 -1.9065 1.1298 +31300TIP3 OH248522 9.842 0.329 3.003 0.0423 0.3062 -0.3656 +31300TIP3 H148523 9.815 0.363 2.917 1.1976 0.2334 -0.7752 +31300TIP3 H248524 9.919 0.381 3.026 1.5449 -1.6238 -0.7698 +31301TIP3 OH248525 6.238 0.067 2.387 -0.4916 -0.2434 -0.4434 +31301TIP3 H148526 6.260 0.158 2.370 1.4780 -0.7313 -0.7725 +31301TIP3 H248527 6.165 0.070 2.449 0.2445 1.5444 0.3907 +31302TIP3 OH248528 1.322 0.633 19.852 0.2200 0.4559 -0.7580 +31302TIP3 H148529 1.279 0.665 19.931 0.0920 -0.0521 -0.6179 +31302TIP3 H248530 1.416 0.639 19.872 0.2102 0.9868 -0.8368 +31303TIP3 OH248531 1.346 10.523 2.439 -0.1169 0.1703 -0.1730 +31303TIP3 H148532 1.263 10.566 2.458 -1.4880 -1.9150 -1.1239 +31303TIP3 H248533 1.342 10.439 2.484 -0.3417 -1.7075 -3.3443 +31304TIP3 OH248534 11.298 9.147 20.402 -0.0720 -0.4319 0.2668 +31304TIP3 H148535 11.357 9.103 20.341 1.8395 0.6928 1.2361 +31304TIP3 H248536 11.304 9.239 20.380 -0.2618 -0.1337 1.3828 +31305TIP3 OH248537 5.926 6.880 19.912 0.1431 0.1303 -0.5310 +31305TIP3 H148538 5.899 6.884 19.820 -1.7743 0.0617 -0.0216 +31305TIP3 H248539 5.901 6.792 19.940 0.0360 0.3981 0.2366 +31306TIP3 OH248540 2.936 2.904 1.893 -0.3200 0.0061 0.1072 +31306TIP3 H148541 2.930 2.812 1.870 -1.3105 -0.1446 0.9128 +31306TIP3 H248542 3.010 2.937 1.841 -0.0874 -1.1789 -0.3413 +31307TIP3 OH248543 0.973 9.697 19.485 -0.6924 0.0280 -0.5372 +31307TIP3 H148544 1.002 9.612 19.452 -0.5299 0.1262 -0.6463 +31307TIP3 H248545 0.881 9.702 19.461 -0.5768 0.0974 -0.9680 +31308TIP3 OH248546 9.864 1.200 3.856 0.5329 -0.4359 -0.1128 +31308TIP3 H148547 9.818 1.123 3.889 -1.9144 1.0516 0.2580 +31308TIP3 H248548 9.922 1.226 3.928 1.1820 -1.7273 -0.1447 +31309TIP3 OH248549 5.894 5.730 1.921 -0.3013 0.1124 -0.3722 +31309TIP3 H148550 5.966 5.680 1.883 -0.2416 -0.7398 0.8107 +31309TIP3 H248551 5.815 5.686 1.891 -0.2605 -2.3701 2.5975 +31310TIP3 OH248552 9.619 4.120 4.003 -0.3977 -0.4883 0.5138 +31310TIP3 H148553 9.659 4.151 4.084 1.4565 0.0853 -0.5700 +31310TIP3 H248554 9.692 4.094 3.948 -1.5973 -0.5995 -1.1056 +31311TIP3 OH248555 4.940 5.480 2.487 -0.6362 -0.0188 0.5237 +31311TIP3 H148556 4.947 5.561 2.537 -0.8708 0.3058 0.0437 +31311TIP3 H248557 4.859 5.490 2.436 0.5573 0.5262 -1.3817 +31312TIP3 OH248558 6.482 2.615 3.005 0.0607 -0.3526 -0.3780 +31312TIP3 H148559 6.408 2.562 3.035 1.2876 -2.2364 -0.5210 +31312TIP3 H248560 6.552 2.598 3.068 1.0425 -0.3075 -1.4218 +31313TIP3 OH248561 3.781 11.552 2.493 -0.2615 0.3236 0.1031 +31313TIP3 H148562 3.710 11.547 2.557 -2.2055 -2.3518 -2.0578 +31313TIP3 H248563 3.745 11.606 2.422 1.0176 1.3562 0.1945 +31314TIP3 OH248564 5.404 5.496 21.830 0.1578 -0.4317 0.1613 +31314TIP3 H148565 5.446 5.581 21.816 1.2899 -0.9877 0.1110 +31314TIP3 H248566 5.342 5.512 21.902 0.0522 0.5266 -0.1270 +31315TIP3 OH248567 7.670 2.120 20.826 -0.1069 -0.3914 0.3922 +31315TIP3 H148568 7.634 2.081 20.906 0.4857 0.1874 0.9557 +31315TIP3 H248569 7.726 2.051 20.790 -0.6987 -0.8056 0.2409 +31316TIP3 OH248570 10.403 10.869 2.737 -0.0288 -0.3688 0.2922 +31316TIP3 H148571 10.354 10.868 2.655 0.8158 -0.3743 -0.2264 +31316TIP3 H248572 10.478 10.926 2.720 0.4221 -0.7661 0.8983 +31317TIP3 OH248573 10.505 2.394 21.305 0.2602 -0.0444 -0.2326 +31317TIP3 H148574 10.460 2.368 21.385 0.3998 -0.0617 -0.1602 +31317TIP3 H248575 10.459 2.473 21.276 1.1235 0.8237 0.6685 +31318TIP3 OH248576 10.934 1.737 2.145 0.0800 0.4947 -0.4752 +31318TIP3 H148577 10.842 1.730 2.119 0.0083 -0.9190 0.0866 +31318TIP3 H248578 10.982 1.688 2.078 0.2742 0.0253 0.0025 +31319TIP3 OH248579 9.855 11.233 20.661 0.4962 -0.9011 -0.6134 +31319TIP3 H148580 9.803 11.159 20.695 0.8977 -1.0097 -0.2363 +31319TIP3 H248581 9.811 11.256 20.578 0.9913 -2.2595 -1.2886 +31320TIP3 OH248582 3.889 3.873 1.987 -0.3966 -0.4574 -0.3699 +31320TIP3 H148583 3.903 3.880 1.892 -0.7456 -0.2323 -0.4086 +31320TIP3 H248584 3.835 3.949 2.008 0.0677 -0.2535 0.0891 +31321TIP3 OH248585 0.626 4.127 19.042 -0.5031 0.3524 -0.5542 +31321TIP3 H148586 0.617 4.060 18.974 -1.6898 -0.3719 0.2832 +31321TIP3 H248587 0.628 4.210 18.994 0.2452 -0.2169 -1.5587 +31322TIP3 OH248588 2.580 9.845 -0.023 0.3349 0.4138 -0.0343 +31322TIP3 H148589 2.502 9.845 0.033 0.2524 0.0292 -0.1474 +31322TIP3 H248590 2.650 9.814 0.034 0.5774 1.5247 0.2984 +31323TIP3 OH248591 0.529 8.955 2.527 0.3289 -0.1590 0.1082 +31323TIP3 H148592 0.590 8.900 2.577 -0.1445 0.3664 1.3077 +31323TIP3 H248593 0.442 8.920 2.549 0.0885 0.3556 -0.0070 +31324TIP3 OH248594 8.093 4.818 20.254 -0.2048 -0.2724 -0.0062 +31324TIP3 H148595 8.001 4.810 20.280 0.6019 -1.3686 2.9274 +31324TIP3 H248596 8.132 4.874 20.321 1.8888 -2.5330 0.8175 +31325TIP3 OH248597 9.813 1.871 2.393 0.1171 0.5832 0.1920 +31325TIP3 H148598 9.816 1.808 2.321 -0.1146 2.3046 -1.4228 +31325TIP3 H248599 9.738 1.844 2.445 -0.7235 0.2143 -1.1520 +31326TIP3 OH248600 8.675 3.152 4.324 0.4978 -0.1198 -0.0572 +31326TIP3 H148601 8.582 3.173 4.326 0.4594 -0.2213 -0.5461 +31326TIP3 H248602 8.702 3.170 4.234 0.8362 -0.5601 -0.0520 +31327TIP3 OH248603 8.815 5.597 1.322 -0.1800 0.1256 -0.5314 +31327TIP3 H148604 8.769 5.525 1.280 1.1146 -0.3027 -1.2795 +31327TIP3 H248605 8.750 5.667 1.331 -1.0629 -0.6121 -1.1378 +31328TIP3 OH248606 8.424 3.356 21.153 -0.0972 -0.3563 -0.1141 +31328TIP3 H148607 8.339 3.372 21.113 -0.0419 -0.1872 -0.1680 +31328TIP3 H248608 8.417 3.393 21.241 -0.8745 -2.4479 0.7723 +31329TIP3 OH248609 1.051 5.893 21.290 0.1407 0.1414 0.6690 +31329TIP3 H148610 1.024 5.948 21.364 1.4150 -0.7036 1.8162 +31329TIP3 H248611 0.992 5.817 21.294 -0.8179 0.8121 -0.1745 +31330TIP3 OH248612 4.556 8.541 1.681 0.0219 0.2605 0.5728 +31330TIP3 H148613 4.551 8.447 1.698 0.4960 -0.0191 -0.7959 +31330TIP3 H248614 4.485 8.578 1.735 -2.4066 -1.2466 -1.3447 +31331TIP3 OH248615 10.558 2.730 1.457 -0.4280 0.7425 0.2367 +31331TIP3 H148616 10.632 2.748 1.515 -0.7894 1.3340 0.5327 +31331TIP3 H248617 10.495 2.685 1.512 -0.1576 -0.0594 -0.1031 +31332TIP3 OH248618 9.486 7.848 2.121 0.0977 -0.1910 -0.2617 +31332TIP3 H148619 9.433 7.772 2.097 1.8375 -1.5700 0.0299 +31332TIP3 H248620 9.513 7.886 2.038 -3.4805 2.2599 -0.5233 +31333TIP3 OH248621 9.402 4.423 22.101 0.0283 -0.0471 -0.3795 +31333TIP3 H148622 9.417 4.495 22.163 -1.6295 0.6732 -0.7701 +31333TIP3 H248623 9.408 4.344 22.155 -0.2050 0.4973 0.4648 +31334TIP3 OH248624 6.562 7.231 3.298 -0.0405 -0.2792 0.0669 +31334TIP3 H148625 6.504 7.209 3.225 -0.6683 0.0377 0.4619 +31334TIP3 H248626 6.503 7.245 3.372 0.5986 -0.6609 0.6545 +31335TIP3 OH248627 8.052 3.463 0.319 0.1795 -0.7954 -0.0842 +31335TIP3 H148628 8.016 3.491 0.234 0.6577 0.5001 0.1284 +31335TIP3 H248629 8.132 3.416 0.297 0.4345 -0.2422 -0.3398 +31336TIP3 OH248630 2.092 0.505 19.320 0.0944 0.3888 -0.0452 +31336TIP3 H148631 2.133 0.554 19.391 0.2082 1.1251 -0.6019 +31336TIP3 H248632 2.165 0.478 19.264 0.1470 -1.3970 0.8216 +31337TIP3 OH248633 1.034 0.996 21.009 -0.4267 -1.0314 -0.2276 +31337TIP3 H148634 1.098 1.066 21.019 -0.0708 -1.3970 0.0787 +31337TIP3 H248635 1.036 0.974 20.916 -0.2861 -0.8741 -0.2628 +31338TIP3 OH248636 4.195 0.433 21.486 -0.5771 -0.0745 0.1427 +31338TIP3 H148637 4.244 0.368 21.536 0.9502 0.9583 0.0370 +31338TIP3 H248638 4.191 0.397 21.398 -0.5228 -0.4374 0.2858 +31339TIP3 OH248639 1.079 6.158 1.829 -0.1274 0.3406 0.2174 +31339TIP3 H148640 1.173 6.164 1.810 -0.3521 -2.4845 -2.6942 +31339TIP3 H248641 1.041 6.236 1.787 0.6960 0.2522 -0.7330 +31340TIP3 OH248642 6.180 1.516 1.773 -0.1528 0.2018 -0.1827 +31340TIP3 H148643 6.244 1.506 1.843 -0.4035 -0.1483 0.0002 +31340TIP3 H248644 6.111 1.569 1.811 -1.0068 -1.2200 0.3404 +31341TIP3 OH248645 3.561 2.886 2.967 0.8151 0.2751 -0.2234 +31341TIP3 H148646 3.550 2.801 2.925 -0.4031 0.6620 -0.7592 +31341TIP3 H248647 3.479 2.899 3.016 0.6931 1.4121 -0.6913 +31342TIP3 OH248648 10.424 6.772 20.634 0.1594 -0.0611 -0.7690 +31342TIP3 H148649 10.412 6.835 20.563 -0.7590 -2.0549 -2.4897 +31342TIP3 H248650 10.517 6.748 20.629 0.2821 0.3928 -0.7397 +31343TIP3 OH248651 7.156 4.297 21.130 -0.1421 -0.2655 -0.9046 +31343TIP3 H148652 7.243 4.265 21.108 -0.2453 -0.2586 -1.3301 +31343TIP3 H248653 7.167 4.390 21.147 -0.0671 -0.2664 -0.9499 +31344TIP3 OH248654 11.489 5.173 20.263 -0.5945 -0.5513 0.6564 +31344TIP3 H148655 11.531 5.241 20.315 -1.7619 0.2589 0.5747 +31344TIP3 H248656 11.558 5.110 20.245 1.0788 1.5958 -0.9804 +31345TIP3 OH248657 10.471 4.443 19.719 0.0549 -0.5638 0.3866 +31345TIP3 H148658 10.565 4.435 19.739 0.2587 -2.3605 -0.9471 +31345TIP3 H248659 10.442 4.518 19.770 2.4439 0.7076 0.0420 +31346TIP3 OH248660 4.674 7.027 1.070 -0.4079 0.4425 0.2766 +31346TIP3 H148661 4.750 7.082 1.091 -1.2290 2.7927 -2.3048 +31346TIP3 H248662 4.604 7.089 1.051 -2.7752 -1.6399 1.6311 +31347TIP3 OH248663 10.412 8.100 2.498 -0.0387 -0.1503 -0.5556 +31347TIP3 H148664 10.351 8.115 2.427 -1.4439 0.3487 0.7047 +31347TIP3 H248665 10.357 8.082 2.574 1.3870 0.0441 0.5749 +31348TIP3 OH248666 10.784 3.824 0.925 -0.6762 0.2763 0.1466 +31348TIP3 H148667 10.858 3.884 0.920 -1.2036 0.8814 -0.8289 +31348TIP3 H248668 10.771 3.795 0.834 0.0183 -1.9069 0.6729 +31349TIP3 OH248669 7.439 6.915 0.241 0.0892 -0.2564 -0.8199 +31349TIP3 H148670 7.523 6.947 0.275 -0.3614 0.4452 -0.3444 +31349TIP3 H248671 7.428 6.961 0.158 0.4470 -0.8057 -1.1875 +31350TIP3 OH248672 10.848 5.371 19.030 -0.7529 -0.9336 -0.5073 +31350TIP3 H148673 10.902 5.433 18.981 0.3546 0.1442 1.9334 +31350TIP3 H248674 10.788 5.336 18.965 0.4944 0.5416 -2.5824 +31351TIP3 OH248675 9.204 7.054 2.137 -0.2133 0.3980 0.1997 +31351TIP3 H148676 9.271 7.122 2.127 0.3069 0.4315 3.0541 +31351TIP3 H248677 9.249 6.983 2.183 -1.4080 -0.8401 -0.4759 +31352TIP3 OH248678 10.222 9.833 21.525 -0.0444 0.1747 -0.3613 +31352TIP3 H148679 10.195 9.793 21.442 1.1462 0.9815 -1.1718 +31352TIP3 H248680 10.318 9.826 21.525 -0.0153 0.3133 0.8951 +31353TIP3 OH248681 1.745 7.631 3.191 0.5567 -0.0227 0.1325 +31353TIP3 H148682 1.775 7.686 3.263 2.9375 0.0034 -0.7985 +31353TIP3 H248683 1.675 7.682 3.149 3.0042 2.6857 -1.0354 +31354TIP3 OH248684 9.431 6.935 19.849 -0.5403 -0.4118 -0.5607 +31354TIP3 H148685 9.523 6.923 19.827 -0.4317 -0.9253 0.1470 +31354TIP3 H248686 9.385 6.931 19.765 0.1876 0.9708 -1.0467 +31355TIP3 OH248687 9.028 5.497 19.813 0.3374 0.9334 -0.0919 +31355TIP3 H148688 9.062 5.408 19.814 0.1813 0.8581 1.4617 +31355TIP3 H248689 9.081 5.542 19.748 1.8111 0.2119 0.5503 +31356TIP3 OH248690 2.480 2.729 20.396 -0.1797 -0.6480 -0.0841 +31356TIP3 H148691 2.431 2.736 20.314 2.1269 -1.8192 -1.6812 +31356TIP3 H248692 2.504 2.636 20.402 0.7970 -0.3478 1.2479 +31357TIP3 OH248693 0.744 4.885 19.652 -0.2609 0.3053 -0.1724 +31357TIP3 H148694 0.812 4.824 19.679 -0.1675 0.6019 0.2614 +31357TIP3 H248695 0.765 4.967 19.696 1.4786 1.6656 -3.2213 +31358TIP3 OH248696 0.980 0.124 20.242 -0.3495 -0.0283 0.0373 +31358TIP3 H148697 1.011 0.086 20.325 -0.4816 -1.8709 -0.7014 +31358TIP3 H248698 1.040 0.196 20.224 0.1050 -0.0482 1.3809 +31359TIP3 OH248699 3.611 4.883 0.794 0.4469 0.3070 0.0253 +31359TIP3 H148700 3.548 4.850 0.858 -1.4645 1.6483 -1.0720 +31359TIP3 H248701 3.570 4.867 0.709 2.5587 -0.6860 -0.8816 +31360TIP3 OH248702 1.509 8.565 2.515 -0.0231 0.3667 0.5583 +31360TIP3 H148703 1.496 8.470 2.523 0.3581 0.4401 2.4405 +31360TIP3 H248704 1.563 8.588 2.590 0.7479 1.9430 -0.4319 +31361TIP3 OH248705 0.104 3.811 22.268 -0.3989 -0.4234 -0.0438 +31361TIP3 H148706 0.049 3.745 22.226 -2.1125 -0.6925 2.4100 +31361TIP3 H248707 0.048 3.849 22.337 1.2180 2.1294 0.0003 +31362TIP3 OH248708 2.202 7.869 0.087 0.0855 -0.2624 -0.6953 +31362TIP3 H148709 2.128 7.930 0.092 0.0754 -0.2477 -1.0051 +31362TIP3 H248710 2.274 7.922 0.053 -0.0320 -0.5234 -1.3544 +31363TIP3 OH248711 8.159 11.274 1.387 0.5396 -0.4044 0.9360 +31363TIP3 H148712 8.253 11.265 1.397 0.6614 -0.8647 -0.4211 +31363TIP3 H248713 8.138 11.224 1.308 -0.3346 2.4991 -0.8240 +31364TIP3 OH248714 1.835 10.287 2.276 0.1540 -0.1655 0.0343 +31364TIP3 H148715 1.865 10.316 2.191 1.0715 -1.8739 -0.2623 +31364TIP3 H248716 1.891 10.333 2.339 -0.2315 0.7517 -0.2753 +31365TIP3 OH248717 1.503 5.103 3.461 -0.5782 0.0152 -0.0700 +31365TIP3 H148718 1.418 5.070 3.489 -0.8129 0.7236 0.0506 +31365TIP3 H248719 1.548 5.126 3.543 -0.5588 0.3484 -0.1745 +31366TIP3 OH248720 10.571 3.707 1.849 -0.3101 0.7302 -0.3348 +31366TIP3 H148721 10.648 3.764 1.850 0.4772 -0.2461 -1.7046 +31366TIP3 H248722 10.528 3.724 1.933 1.2841 1.4495 0.3859 +31367TIP3 OH248723 0.926 3.132 0.585 -0.7537 0.2646 0.1977 +31367TIP3 H148724 0.996 3.089 0.537 0.6820 -0.4572 2.7987 +31367TIP3 H248725 0.944 3.226 0.574 0.8173 0.0886 1.0780 +31368TIP3 OH248726 7.882 10.885 22.341 -0.2102 -0.2906 -0.1155 +31368TIP3 H148727 7.807 10.908 22.287 0.9988 2.0771 -0.9091 +31368TIP3 H248728 7.844 10.865 22.427 -2.0397 -2.9465 -1.4095 +31369TIP3 OH248729 11.384 0.380 2.509 0.1014 -0.0480 0.2470 +31369TIP3 H148730 11.335 0.450 2.552 1.4834 0.7101 0.6597 +31369TIP3 H248731 11.439 0.425 2.444 0.9607 -0.7364 0.4685 +31370TIP3 OH248732 10.401 3.979 0.634 0.0933 -0.5445 0.6074 +31370TIP3 H148733 10.387 4.064 0.593 2.7174 0.4395 1.5999 +31370TIP3 H248734 10.458 3.932 0.573 3.3195 0.6172 2.5090 +31371TIP3 OH248735 2.149 7.801 0.971 0.1287 -0.2268 0.2805 +31371TIP3 H148736 2.212 7.845 1.028 -0.2717 0.9051 -0.1355 +31371TIP3 H248737 2.074 7.860 0.967 -0.1986 -0.6920 -0.7236 +31372TIP3 OH248738 5.279 9.818 0.213 -0.6474 0.0488 0.3849 +31372TIP3 H148739 5.186 9.837 0.207 -0.6909 -0.0584 0.6553 +31372TIP3 H248740 5.286 9.760 0.290 -0.4681 -0.6180 -0.1190 +31373TIP3 OH248741 0.302 0.690 22.472 -0.4009 -0.3007 -0.4353 +31373TIP3 H148742 0.252 0.764 22.437 1.2293 0.5561 -1.0659 +31373TIP3 H248743 0.332 0.642 22.394 0.0116 -0.6109 -0.0924 +31374TIP3 OH248744 2.849 0.583 21.823 0.1906 -0.4368 0.3151 +31374TIP3 H148745 2.812 0.553 21.740 -1.9545 1.3979 0.5069 +31374TIP3 H248746 2.822 0.518 21.887 -0.9071 -0.2486 0.0677 +31375TIP3 OH248747 1.793 2.235 0.109 0.5782 -0.2149 0.5252 +31375TIP3 H148748 1.828 2.229 0.020 0.5203 0.6849 0.4340 +31375TIP3 H248749 1.795 2.329 0.129 -1.4682 -0.1499 0.6324 +31376TIP3 OH248750 5.926 9.481 2.917 -0.6611 -0.0205 -0.2530 +31376TIP3 H148751 6.012 9.475 2.876 -0.3870 0.0914 0.2955 +31376TIP3 H248752 5.937 9.438 3.002 -1.9696 -2.9724 -1.4426 +31377TIP3 OH248753 9.391 5.779 20.207 0.0722 -0.6844 0.0468 +31377TIP3 H148754 9.344 5.853 20.168 0.1643 -0.3299 0.6004 +31377TIP3 H248755 9.337 5.752 20.281 0.9121 -0.0152 0.9409 +31378TIP3 OH248756 4.522 3.545 21.091 0.2427 -0.5279 0.0303 +31378TIP3 H148757 4.482 3.607 21.030 0.9849 -0.1172 -0.0458 +31378TIP3 H248758 4.459 3.540 21.164 0.7148 1.2582 0.6194 +31379TIP3 OH248759 5.392 3.023 1.187 0.5599 -0.0950 0.3942 +31379TIP3 H148760 5.403 3.022 1.282 0.2355 -0.3187 0.4295 +31379TIP3 H248761 5.473 3.062 1.154 0.5430 0.2749 0.7825 +31380TIP3 OH248762 2.430 5.815 22.369 0.3776 0.5149 0.0527 +31380TIP3 H148763 2.487 5.869 22.424 0.1511 0.4291 0.3710 +31380TIP3 H248764 2.491 5.770 22.310 0.5846 0.9633 -0.0861 +31381TIP3 OH248765 10.707 7.677 1.987 -0.5350 -0.0939 -0.2668 +31381TIP3 H148766 10.750 7.746 1.937 -1.6899 0.3606 -0.6576 +31381TIP3 H248767 10.618 7.674 1.952 -0.5997 -1.5788 -0.0558 +31382TIP3 OH248768 10.526 1.394 2.711 -0.8041 -0.2726 0.0097 +31382TIP3 H148769 10.525 1.482 2.749 -2.1300 -0.1838 -0.1825 +31382TIP3 H248770 10.586 1.344 2.766 -1.2890 0.3355 1.1042 +31383TIP3 OH248771 8.324 1.386 19.552 -0.0087 0.6393 0.6696 +31383TIP3 H148772 8.276 1.469 19.554 0.1566 0.7263 1.8559 +31383TIP3 H248773 8.316 1.355 19.462 -2.3130 0.6429 0.8251 +31384TIP3 OH248774 11.101 10.160 20.578 0.2124 0.1891 -0.2518 +31384TIP3 H148775 11.021 10.196 20.542 0.2114 -0.8744 -1.3607 +31384TIP3 H248776 11.116 10.210 20.658 -1.2545 0.7636 -0.3141 +31385TIP3 OH248777 8.112 0.013 3.156 -0.0378 -0.4169 -1.0286 +31385TIP3 H148778 8.125 -0.010 3.248 1.1583 0.5392 -0.9334 +31385TIP3 H248779 8.200 0.012 3.119 -0.3803 0.3298 -1.8888 +31386TIP3 OH248780 2.367 9.412 3.467 0.5517 0.0160 -0.0077 +31386TIP3 H148781 2.338 9.429 3.557 1.7621 0.5730 0.3056 +31386TIP3 H248782 2.314 9.338 3.438 -1.0633 0.9079 0.5467 +31387TIP3 OH248783 6.371 9.497 0.527 -0.0411 0.0998 0.2344 +31387TIP3 H148784 6.390 9.520 0.618 2.5290 -1.1448 0.1220 +31387TIP3 H248785 6.279 9.472 0.527 -0.5528 1.7169 2.1170 +31388TIP3 OH248786 7.932 5.228 1.116 0.1299 -0.2096 0.5745 +31388TIP3 H148787 7.843 5.198 1.132 -0.1879 -0.7196 -1.7856 +31388TIP3 H248788 7.930 5.322 1.131 -0.9527 -0.1324 -0.0221 +31389TIP3 OH248789 9.171 0.077 21.443 -0.2535 -0.1897 -0.2337 +31389TIP3 H148790 9.134 0.164 21.456 -0.4853 -0.3763 0.3889 +31389TIP3 H248791 9.141 0.052 21.355 -0.2239 0.3334 -0.3986 +31390TIP3 OH248792 0.873 4.922 19.035 -0.2367 -0.2814 0.1392 +31390TIP3 H148793 0.791 4.932 19.083 -0.7662 -1.6315 -0.4292 +31390TIP3 H248794 0.887 5.006 18.992 -2.0548 -0.4231 -0.8345 +31391TIP3 OH248795 2.068 10.532 18.953 -0.0880 -0.1279 0.1617 +31391TIP3 H148796 2.039 10.617 18.920 1.0265 0.7114 1.2475 +31391TIP3 H248797 2.135 10.503 18.891 2.4112 1.7042 1.7822 +31392TIP3 OH248798 9.959 8.346 22.193 0.0619 -0.5172 0.0846 +31392TIP3 H148799 10.049 8.378 22.186 0.0336 -0.7142 -1.5080 +31392TIP3 H248800 9.912 8.417 22.237 1.0643 -0.6237 1.4112 +31393TIP3 OH248801 9.191 0.104 2.788 -0.3888 0.3109 -0.0770 +31393TIP3 H148802 9.197 0.115 2.883 -2.1879 -0.3482 0.1555 +31393TIP3 H248803 9.098 0.089 2.771 0.1170 -1.4233 -1.7316 +31394TIP3 OH248804 3.400 9.513 21.886 -0.5138 0.1838 -0.0202 +31394TIP3 H148805 3.465 9.555 21.942 -0.0549 -4.0206 3.0154 +31394TIP3 H248806 3.320 9.513 21.938 -0.9267 -1.1511 -0.6315 +31395TIP3 OH248807 5.279 8.943 2.367 -0.7944 0.0171 0.5437 +31395TIP3 H148808 5.277 8.928 2.273 -1.5948 -0.2711 0.5976 +31395TIP3 H248809 5.236 8.866 2.404 2.0884 -1.3280 1.3471 +31396TIP3 OH248810 3.677 0.435 21.683 -0.1069 -0.0973 -0.1454 +31396TIP3 H148811 3.756 0.385 21.704 -1.5583 -1.8619 1.6249 +31396TIP3 H248812 3.613 0.368 21.657 -1.2449 1.1783 -0.7521 +31397TIP3 OH248813 0.536 8.728 1.143 -0.2664 0.3980 0.0542 +31397TIP3 H148814 0.538 8.823 1.141 -0.4776 0.4253 0.8406 +31397TIP3 H248815 0.626 8.702 1.163 -0.1902 0.4214 -0.2437 +31398TIP3 OH248816 10.989 4.740 0.586 0.0279 -0.1630 -0.3943 +31398TIP3 H148817 10.947 4.712 0.504 0.5373 1.4761 -1.2707 +31398TIP3 H248818 10.969 4.671 0.649 -0.6873 -1.2911 -1.8111 +31399TIP3 OH248819 0.018 6.157 21.523 -0.4951 -0.4910 -0.2752 +31399TIP3 H148820 0.105 6.152 21.484 -1.1672 -0.1265 -1.9157 +31399TIP3 H248821 -0.027 6.078 21.494 -0.6617 -0.7785 0.7262 +31400TIP3 OH248822 10.641 1.407 21.362 0.0159 0.2306 0.6592 +31400TIP3 H148823 10.676 1.400 21.273 -1.4381 -0.2764 0.0947 +31400TIP3 H248824 10.589 1.488 21.361 3.0332 2.3793 2.2184 +31401TIP3 OH248825 1.824 7.419 2.453 0.1738 0.3684 -0.2069 +31401TIP3 H148826 1.916 7.445 2.456 0.5697 -1.0176 0.5015 +31401TIP3 H248827 1.782 7.486 2.399 0.8636 3.0779 2.3536 +31402TIP3 OH248828 0.564 8.006 0.479 0.1603 -0.3148 0.6566 +31402TIP3 H148829 0.600 8.047 0.558 -0.7235 -0.2783 1.0519 +31402TIP3 H248830 0.522 8.078 0.432 -0.1417 -0.5066 0.6295 +31403TIP3 OH248831 5.432 5.915 21.355 0.1413 0.2036 -0.5154 +31403TIP3 H148832 5.367 5.974 21.392 0.1021 0.3303 -0.7861 +31403TIP3 H248833 5.418 5.919 21.261 -0.5658 -1.0398 -0.4883 +31404TIP3 OH248834 11.523 0.438 22.398 -0.0514 0.2035 -0.4400 +31404TIP3 H148835 11.559 0.469 22.482 0.3387 -0.6557 -0.2865 +31404TIP3 H248836 11.471 0.361 22.421 0.8039 -0.5884 -1.1009 +31405TIP3 OH248837 3.830 8.683 2.358 0.1346 -0.1349 0.9066 +31405TIP3 H148838 3.778 8.763 2.360 0.1516 -0.1197 0.7710 +31405TIP3 H248839 3.919 8.712 2.339 0.2688 -0.1254 1.5365 +31406TIP3 OH248840 1.738 11.292 19.494 0.2894 0.2914 -0.1854 +31406TIP3 H148841 1.822 11.332 19.519 1.0010 -0.0227 -1.9353 +31406TIP3 H248842 1.711 11.341 19.417 -0.7011 -0.2087 -0.1684 +31407TIP3 OH248843 4.598 3.585 3.057 -0.0116 0.4351 -0.0209 +31407TIP3 H148844 4.543 3.651 3.101 0.8560 1.6830 -0.7469 +31407TIP3 H248845 4.555 3.502 3.077 -0.7914 1.1412 1.4688 +31408TIP3 OH248846 2.824 9.568 19.451 -0.0638 0.0518 0.2226 +31408TIP3 H148847 2.778 9.486 19.468 -0.3187 0.1587 0.0488 +31408TIP3 H248848 2.807 9.587 19.359 1.6510 -0.7489 -0.2993 +31409TIP3 OH248849 3.194 4.476 3.736 -0.3006 -0.1362 -0.2709 +31409TIP3 H148850 3.203 4.394 3.686 0.4336 0.3240 -0.9046 +31409TIP3 H248851 3.174 4.542 3.670 0.7587 0.4956 0.0225 +31410TIP3 OH248852 1.277 6.087 20.449 0.0381 0.2504 0.0088 +31410TIP3 H148853 1.277 6.159 20.386 -1.8861 -0.2369 -0.6072 +31410TIP3 H248854 1.206 6.107 20.509 1.4752 0.4109 1.7321 +31411TIP3 OH248855 4.910 4.232 1.025 -0.1968 0.0538 -0.3441 +31411TIP3 H148856 4.911 4.303 0.961 -2.4435 -0.6658 -1.2790 +31411TIP3 H248857 4.976 4.258 1.090 0.2278 2.1560 -1.5099 +31412TIP3 OH248858 5.638 4.543 21.965 0.4980 -0.2065 -0.2794 +31412TIP3 H148859 5.610 4.542 22.057 -1.0493 0.6838 -0.6988 +31412TIP3 H248860 5.733 4.539 21.969 0.4241 -1.1746 1.3302 +31413TIP3 OH248861 5.840 10.097 0.099 0.0849 -0.4311 -0.0766 +31413TIP3 H148862 5.863 10.129 0.186 1.3028 1.3016 -0.9854 +31413TIP3 H248863 5.838 10.001 0.109 -0.5578 -0.2700 1.9969 +31414TIP3 OH248864 0.049 9.876 21.979 0.3845 -0.2834 -0.4488 +31414TIP3 H148865 0.015 9.938 21.915 0.1578 1.7642 1.5135 +31414TIP3 H248866 -0.007 9.887 22.056 3.3740 0.8643 1.7690 +31415TIP3 OH248867 10.482 5.913 0.380 0.1367 0.2915 0.3163 +31415TIP3 H148868 10.459 5.834 0.333 -0.2359 0.4931 0.1553 +31415TIP3 H248869 10.510 5.882 0.467 -1.0405 0.0546 0.6286 +31416TIP3 OH248870 11.176 9.173 21.072 0.2187 0.1096 0.4312 +31416TIP3 H148871 11.205 9.099 21.126 1.8263 1.3313 1.3200 +31416TIP3 H248872 11.202 9.149 20.983 -1.7605 -1.5797 0.2337 +31417TIP3 OH248873 1.123 2.070 3.095 -0.2988 -0.4401 0.3865 +31417TIP3 H148874 1.117 2.118 3.178 -0.9884 -0.3755 0.3036 +31417TIP3 H248875 1.032 2.047 3.073 -0.4648 1.6301 -1.5551 +31418TIP3 OH248876 9.729 8.305 0.588 -0.7461 0.4630 -0.4915 +31418TIP3 H148877 9.757 8.395 0.598 -2.4517 0.9196 0.5913 +31418TIP3 H248878 9.642 8.302 0.629 -0.2300 -1.9392 0.6284 +31419TIP3 OH248879 10.604 5.276 0.393 -1.1584 0.3497 -0.5895 +31419TIP3 H148880 10.565 5.348 0.443 0.8154 1.2117 -0.2248 +31419TIP3 H248881 10.529 5.220 0.370 -2.6499 2.1082 -0.2484 +31420TIP3 OH248882 2.070 3.341 0.888 -0.0376 0.0434 0.4783 +31420TIP3 H148883 2.116 3.422 0.864 -1.0330 0.1541 -1.1729 +31420TIP3 H248884 1.986 3.371 0.923 -0.8085 -0.2745 -1.0457 +31421TIP3 OH248885 6.629 5.447 1.322 0.3066 1.1329 -0.7184 +31421TIP3 H148886 6.613 5.482 1.410 0.2305 -1.7496 0.5116 +31421TIP3 H248887 6.717 5.476 1.300 1.0729 0.3826 1.1453 +31422TIP3 OH248888 5.160 3.915 3.184 -0.4934 0.5933 -0.0332 +31422TIP3 H148889 5.237 3.943 3.134 -0.1145 0.2592 0.3665 +31422TIP3 H248890 5.159 3.820 3.177 1.6958 0.1614 3.6383 +31423TIP3 OH248891 4.943 0.444 20.133 0.2736 0.1453 -0.0330 +31423TIP3 H148892 4.855 0.477 20.151 0.6019 1.5877 -0.9242 +31423TIP3 H248893 5.001 0.509 20.172 0.9495 0.3221 -1.3034 +31424TIP3 OH248894 3.466 8.964 0.871 0.1373 -0.3508 -0.6702 +31424TIP3 H148895 3.552 8.965 0.912 -1.3827 0.8721 2.8325 +31424TIP3 H248896 3.441 9.056 0.863 -1.1709 -0.6955 -0.8467 +31425TIP3 OH248897 10.703 6.300 20.425 -0.0247 -0.1438 -0.0006 +31425TIP3 H148898 10.665 6.244 20.357 1.3003 -0.2993 -0.6396 +31425TIP3 H248899 10.697 6.247 20.505 0.4810 -0.8846 -0.4406 +31426TIP3 OH248900 7.616 6.176 1.592 -0.8562 0.2562 0.2102 +31426TIP3 H148901 7.564 6.108 1.548 1.4364 -1.4045 -0.1166 +31426TIP3 H248902 7.640 6.237 1.523 -1.9627 0.7837 0.2786 +31427TIP3 OH248903 0.135 0.399 2.429 0.7348 0.4361 0.0044 +31427TIP3 H148904 0.165 0.452 2.502 0.3366 -1.1246 1.3578 +31427TIP3 H248905 0.169 0.311 2.448 0.7232 0.0128 -1.7490 +31428TIP3 OH248906 3.122 6.302 21.507 -0.4627 0.1192 0.0974 +31428TIP3 H148907 3.110 6.396 21.494 -1.3304 0.2852 1.6950 +31428TIP3 H248908 3.033 6.267 21.503 -0.2399 -0.4844 0.4329 +31429TIP3 OH248909 8.665 6.218 21.261 -0.5768 -0.5262 -0.6648 +31429TIP3 H148910 8.755 6.199 21.236 -0.5808 -0.0120 -1.0902 +31429TIP3 H248911 8.662 6.201 21.355 -0.2059 -1.1589 -0.7590 +31430TIP3 OH248912 0.697 1.841 19.094 -0.0477 0.0330 0.1468 +31430TIP3 H148913 0.747 1.787 19.034 -0.8337 0.3708 -0.8419 +31430TIP3 H248914 0.702 1.795 19.178 1.6290 -0.0860 0.0042 +31431TIP3 OH248915 4.690 2.931 2.539 0.0679 -0.6909 0.0465 +31431TIP3 H148916 4.731 2.928 2.452 -0.0902 -1.0619 -0.0162 +31431TIP3 H248917 4.597 2.940 2.521 -0.3490 -3.7214 0.0716 +31432TIP3 OH248918 11.215 10.849 2.315 0.7271 -0.6081 0.1693 +31432TIP3 H148919 11.239 10.786 2.247 -2.3116 -3.4772 1.4219 +31432TIP3 H248920 11.245 10.809 2.397 -1.9345 -0.9755 1.0748 +31433TIP3 OH248921 4.541 2.214 22.274 -0.7555 -0.4878 -0.9596 +31433TIP3 H148922 4.588 2.137 22.307 -1.1744 -0.9977 -1.5328 +31433TIP3 H248923 4.462 2.219 22.328 -0.5166 -0.1880 -0.6271 +31434TIP3 OH248924 9.987 8.686 20.852 -0.6444 -0.3832 0.4072 +31434TIP3 H148925 9.930 8.743 20.903 0.9604 1.7061 -0.0047 +31434TIP3 H248926 10.035 8.635 20.918 -0.1657 0.7142 0.9360 +31435TIP3 OH248927 1.706 0.088 2.103 0.0834 0.4942 -0.3384 +31435TIP3 H148928 1.636 0.149 2.080 1.1712 1.3625 -1.4433 +31435TIP3 H248929 1.660 0.007 2.124 -1.3274 1.3684 0.1394 +31436TIP3 OH248930 1.500 2.060 19.612 -0.3965 0.2562 0.0246 +31436TIP3 H148931 1.513 2.021 19.699 -3.0390 0.3041 0.5013 +31436TIP3 H248932 1.481 2.152 19.630 -2.5685 -0.0628 -0.4309 +31437TIP3 OH248933 10.649 4.720 2.105 0.2721 -0.5173 -0.6532 +31437TIP3 H148934 10.692 4.652 2.052 0.0880 -1.0983 -0.0728 +31437TIP3 H248935 10.687 4.802 2.074 2.8757 -1.0678 0.7174 +31438TIP3 OH248936 1.755 7.569 0.174 -0.5107 0.4579 -0.8072 +31438TIP3 H148937 1.822 7.531 0.118 1.0972 0.0076 1.2891 +31438TIP3 H248938 1.797 7.647 0.212 -0.7131 -0.4319 1.3926 +31439TIP3 OH248939 0.849 3.270 22.028 -0.0779 0.1465 -0.0777 +31439TIP3 H148940 0.815 3.315 21.951 -2.0961 -2.1754 -0.6910 +31439TIP3 H248941 0.851 3.177 22.003 -0.1735 -0.6246 2.4332 +31440TIP3 OH248942 9.075 8.898 3.194 0.2499 -0.1804 -0.0904 +31440TIP3 H148943 9.034 8.817 3.165 0.8085 -0.6595 0.4345 +31440TIP3 H248944 9.014 8.967 3.166 -0.1791 -0.7665 -0.6261 +31441TIP3 OH248945 11.488 9.683 21.813 -0.3942 -0.4998 0.2430 +31441TIP3 H148946 11.404 9.721 21.788 -0.5535 0.3453 1.9107 +31441TIP3 H248947 11.536 9.755 21.853 1.4551 -0.7864 -1.3471 +31442TIP3 OH248948 6.952 4.114 2.618 -0.1158 0.1177 -0.5208 +31442TIP3 H148949 6.868 4.079 2.587 0.1651 -2.9560 1.7104 +31442TIP3 H248950 7.016 4.083 2.554 -0.2384 -1.2441 -0.0309 +31443TIP3 OH248951 4.870 8.213 2.695 0.6025 0.8425 -0.4060 +31443TIP3 H148952 4.935 8.143 2.684 1.4136 1.2060 1.6563 +31443TIP3 H248953 4.810 8.201 2.621 1.6274 -1.0161 -1.0158 +31444TIP3 OH248954 1.209 4.299 2.841 -0.1571 -0.4361 0.9634 +31444TIP3 H148955 1.218 4.207 2.815 0.6679 -0.4108 1.1353 +31444TIP3 H248956 1.298 4.327 2.862 -0.5192 0.1448 1.7823 +31445TIP3 OH248957 1.046 10.852 18.475 0.3511 0.5009 -0.3415 +31445TIP3 H148958 1.001 10.774 18.443 -1.3027 0.9665 0.7325 +31445TIP3 H248959 0.993 10.925 18.443 0.9160 1.1158 0.1153 +31446TIP3 OH248960 0.754 9.662 1.431 0.0135 -0.7858 0.8054 +31446TIP3 H148961 0.810 9.730 1.395 -0.5467 1.1183 3.2401 +31446TIP3 H248962 0.670 9.674 1.387 -0.3889 0.8910 1.9082 +31447TIP3 OH248963 2.287 9.297 1.199 -0.6908 0.4287 0.1743 +31447TIP3 H148964 2.312 9.383 1.232 0.0599 0.2075 0.2004 +31447TIP3 H248965 2.327 9.235 1.260 0.2241 0.0251 -0.7883 +31448TIP3 OH248966 2.289 10.959 1.593 0.1570 -0.2284 0.0181 +31448TIP3 H148967 2.336 11.015 1.532 0.3905 0.8453 1.1336 +31448TIP3 H248968 2.197 10.976 1.576 0.2218 0.1425 0.0260 +31449TIP3 OH248969 6.161 5.060 0.776 0.4122 -0.2552 0.9334 +31449TIP3 H148970 6.195 5.079 0.863 -1.0036 1.0238 1.2612 +31449TIP3 H248971 6.085 5.117 0.767 0.6739 -0.1590 -1.2640 +31450TIP3 OH248972 0.826 0.844 1.548 0.8985 0.1791 0.0784 +31450TIP3 H148973 0.770 0.901 1.496 1.4577 0.1526 -0.5716 +31450TIP3 H248974 0.789 0.756 1.535 1.4557 0.0689 -0.8772 +31451TIP3 OH248975 6.506 9.417 3.458 0.1368 -0.1609 0.2768 +31451TIP3 H148976 6.472 9.333 3.426 0.4377 -0.1489 -0.0748 +31451TIP3 H248977 6.516 9.403 3.553 0.0825 -0.4896 0.2371 +31452TIP3 OH248978 0.344 2.093 21.498 0.2094 0.1713 -0.6178 +31452TIP3 H148979 0.249 2.096 21.481 -0.2145 1.5455 1.6598 +31452TIP3 H248980 0.375 2.181 21.476 1.1416 -0.4825 -2.0579 +31453TIP3 OH248981 1.035 3.816 2.901 -0.0452 0.1657 0.5992 +31453TIP3 H148982 1.090 3.744 2.931 1.4152 1.4721 1.1749 +31453TIP3 H248983 0.993 3.782 2.822 1.1668 -1.0568 0.4396 +31454TIP3 OH248984 0.300 0.931 1.855 -0.4262 -0.2195 -0.4384 +31454TIP3 H148985 0.336 0.986 1.925 1.8741 -1.5356 -0.5003 +31454TIP3 H248986 0.206 0.928 1.874 0.0609 -0.3685 2.5321 +31455TIP3 OH248987 7.784 5.313 1.463 0.1352 -0.0840 0.0757 +31455TIP3 H148988 7.801 5.365 1.385 0.6176 0.2691 0.4119 +31455TIP3 H248989 7.700 5.269 1.445 0.2394 -0.0017 -0.6284 +31456TIP3 OH248990 3.857 7.923 2.881 -0.2813 -0.0859 0.3958 +31456TIP3 H148991 3.874 7.987 2.811 0.1472 1.1734 1.6069 +31456TIP3 H248992 3.777 7.956 2.923 -0.5769 -0.8761 0.4647 +31457TIP3 OH248993 1.907 11.482 19.970 0.1730 -0.1998 -0.1224 +31457TIP3 H148994 1.900 11.391 19.941 -0.6206 -0.4895 0.9318 +31457TIP3 H248995 1.899 11.478 20.065 4.2677 0.5499 0.4444 +31458TIP3 OH248996 4.546 10.123 21.543 0.4711 0.3416 0.2871 +31458TIP3 H148997 4.622 10.070 21.521 -0.4709 -0.6078 -0.8425 +31458TIP3 H248998 4.472 10.079 21.500 -0.5969 1.6890 0.6391 +31459TIP3 OH248999 5.936 9.694 20.911 0.4414 -0.9679 0.8965 +31459TIP3 H149000 5.979 9.774 20.881 0.1961 -0.9839 0.4903 +31459TIP3 H249001 5.876 9.724 20.980 1.8152 -1.0790 2.2029 +31460TIP3 OH249002 8.167 3.910 1.342 0.3059 -0.3359 -0.0265 +31460TIP3 H149003 8.190 3.951 1.425 0.9667 -0.2251 -0.2550 +31460TIP3 H249004 8.242 3.854 1.321 0.5670 0.3338 -0.9893 +31461TIP3 OH249005 0.163 0.603 1.811 0.4244 0.1048 -0.0270 +31461TIP3 H149006 0.177 0.654 1.732 1.4547 -0.0932 0.0145 +31461TIP3 H249007 0.212 0.522 1.796 1.2421 0.3669 1.0969 +31462TIP3 OH249008 7.658 9.678 3.297 0.1690 0.0515 -0.2059 +31462TIP3 H149009 7.689 9.665 3.207 -0.6552 3.4763 -1.1239 +31462TIP3 H249010 7.730 9.722 3.341 -1.1846 3.0727 -0.7876 +31463TIP3 OH249011 8.526 0.702 2.145 0.1354 -0.0462 -0.0608 +31463TIP3 H149012 8.564 0.665 2.065 0.1333 -0.1161 -0.0298 +31463TIP3 H249013 8.590 0.767 2.175 0.7193 -0.8830 0.5514 +31464TIP3 OH249014 10.237 1.705 0.154 -0.6521 -0.0425 0.5267 +31464TIP3 H149015 10.250 1.631 0.094 -0.4360 -0.8432 1.5407 +31464TIP3 H249016 10.280 1.778 0.111 3.9223 -1.6558 1.8427 +31465TIP3 OH249017 0.878 6.939 2.284 0.4321 -0.4496 0.0523 +31465TIP3 H149018 0.805 6.933 2.345 -1.7413 -0.3967 -2.4073 +31465TIP3 H249019 0.933 7.010 2.319 -0.9958 -0.0804 1.6469 +31466TIP3 OH249020 7.168 7.223 20.526 -0.2824 0.2881 -0.4868 +31466TIP3 H149021 7.134 7.134 20.513 0.9135 -0.0930 -1.2113 +31466TIP3 H249022 7.214 7.242 20.444 -1.3873 1.9949 -0.7566 +31467TIP3 OH249023 2.146 7.008 3.264 -0.3106 -0.3587 0.1103 +31467TIP3 H149024 2.203 7.081 3.240 1.6187 -2.4087 -2.0837 +31467TIP3 H249025 2.068 7.049 3.302 -0.3698 2.9538 -3.0850 +31468TIP3 OH249026 7.868 5.621 18.810 0.5676 -0.0289 0.0651 +31468TIP3 H149027 7.845 5.586 18.896 1.9092 -0.9347 0.0966 +31468TIP3 H249028 7.935 5.561 18.777 -2.0070 -1.4778 -2.9587 +31469TIP3 OH249029 9.701 0.013 21.426 0.0445 -0.2944 -0.2656 +31469TIP3 H149030 9.701 0.014 21.522 0.1172 1.2633 -0.2608 +31469TIP3 H249031 9.613 0.041 21.402 -0.3371 -1.7588 -0.6867 +31470TIP3 OH249032 11.111 8.418 20.063 -1.0898 0.3018 0.7005 +31470TIP3 H149033 11.042 8.360 20.031 0.3024 -0.3477 -1.3634 +31470TIP3 H249034 11.177 8.359 20.100 -0.0617 0.5677 -0.6164 +31471TIP3 OH249035 10.701 7.716 2.597 0.4228 0.3551 0.7325 +31471TIP3 H149036 10.747 7.675 2.523 0.4730 1.0233 0.3830 +31471TIP3 H249037 10.683 7.805 2.567 1.0235 0.8462 1.7618 +31472TIP3 OH249038 10.769 2.320 21.368 0.1710 -0.2285 0.3834 +31472TIP3 H149039 10.690 2.294 21.321 0.3505 -1.6418 0.8130 +31472TIP3 H249040 10.759 2.282 21.455 1.3128 -0.4156 0.4496 +31473TIP3 OH249041 3.577 6.895 20.958 -0.4424 -0.7534 0.3360 +31473TIP3 H149042 3.493 6.849 20.947 -0.3351 -1.3700 1.8895 +31473TIP3 H249043 3.561 6.956 21.030 -0.4726 1.4609 -1.4252 +31474TIP3 OH249044 1.031 10.076 22.352 0.0561 0.2122 0.2451 +31474TIP3 H149045 0.943 10.080 22.390 0.9275 -1.7865 2.6978 +31474TIP3 H249046 1.033 9.992 22.306 0.8314 0.0166 0.6277 +31475TIP3 OH249047 6.935 6.321 1.105 -0.2608 -0.3366 -0.4786 +31475TIP3 H149048 6.950 6.356 1.193 -1.8252 0.5775 -0.5366 +31475TIP3 H249049 6.840 6.325 1.094 -0.0498 0.3512 -2.5167 +31476TIP3 OH249050 8.555 10.050 20.417 0.1685 0.7870 0.4736 +31476TIP3 H149051 8.459 10.051 20.420 0.1815 0.5154 1.2539 +31476TIP3 H249052 8.578 9.959 20.439 0.5693 0.3499 -1.5308 +31477TIP3 OH249053 9.944 9.169 1.870 0.0040 0.1152 -0.1086 +31477TIP3 H149054 9.992 9.247 1.845 0.3515 -0.0566 0.0098 +31477TIP3 H249055 9.881 9.199 1.935 0.6475 0.1715 0.4992 +31478TIP3 OH249056 5.118 4.484 22.460 -0.7171 0.0422 -0.1105 +31478TIP3 H149057 5.149 4.396 22.436 0.0877 0.0606 0.7662 +31478TIP3 H249058 5.100 4.526 22.376 1.4076 -0.0836 -0.7140 +31479TIP3 OH249059 9.136 11.076 1.384 -0.2432 1.0358 0.2816 +31479TIP3 H149060 9.154 10.982 1.375 -0.3087 1.0358 0.1441 +31479TIP3 H249061 9.222 11.117 1.386 -0.2083 1.1171 -1.2661 +31480TIP3 OH249062 3.910 5.156 0.280 0.2534 0.0074 -0.0253 +31480TIP3 H149063 3.852 5.110 0.340 1.7094 -0.5234 1.0442 +31480TIP3 H249064 3.903 5.107 0.198 1.3796 -1.8903 0.9320 +31481TIP3 OH249065 1.098 3.970 1.999 -0.4168 -0.0864 -0.4373 +31481TIP3 H149066 1.135 4.052 2.032 -0.0688 -0.5175 0.2687 +31481TIP3 H249067 1.172 3.909 1.999 -1.0595 -0.8939 0.7423 +31482TIP3 OH249068 11.450 3.417 1.195 0.4317 0.3364 -0.4211 +31482TIP3 H149069 11.357 3.419 1.215 0.5927 -1.1799 0.6143 +31482TIP3 H249070 11.455 3.425 1.100 -0.9188 -2.2019 -0.7887 +31483TIP3 OH249071 5.243 1.346 2.232 0.4851 -0.1221 0.1036 +31483TIP3 H149072 5.245 1.440 2.219 1.1225 0.2906 2.6593 +31483TIP3 H249073 5.160 1.329 2.276 0.6662 -0.6464 0.2584 +31484TIP3 OH249074 3.136 9.577 20.798 -0.1327 0.1814 -0.3154 +31484TIP3 H149075 3.150 9.523 20.876 1.7404 -0.8648 -1.3185 +31484TIP3 H249076 3.069 9.640 20.825 -0.9254 -1.3557 1.5198 +31485TIP3 OH249077 11.228 2.142 2.279 0.3009 0.0822 0.1174 +31485TIP3 H149078 11.298 2.080 2.300 1.5795 0.6129 -2.2001 +31485TIP3 H249079 11.271 2.210 2.228 -1.3370 2.2030 1.4302 +31486TIP3 OH249080 9.001 7.957 21.083 -0.4152 -0.1910 0.9013 +31486TIP3 H149081 9.094 7.942 21.068 -0.6719 0.1550 -1.4977 +31486TIP3 H249082 8.965 7.870 21.098 0.3638 -0.2585 2.5790 +31487TIP3 OH249083 2.319 9.191 3.024 -0.1759 -0.0951 0.6940 +31487TIP3 H149084 2.324 9.118 3.085 -1.4644 -1.2345 -0.4925 +31487TIP3 H249085 2.227 9.196 2.999 0.4957 -0.6841 -2.2946 +31488TIP3 OH249086 5.899 1.858 1.651 -0.4941 0.5845 0.0195 +31488TIP3 H149087 5.967 1.837 1.587 -0.9729 0.3171 -0.4092 +31488TIP3 H249088 5.821 1.873 1.599 -0.6727 1.3113 0.4758 +31489TIP3 OH249089 5.817 11.095 22.234 -0.3413 -0.2446 0.3035 +31489TIP3 H149090 5.752 11.042 22.281 -0.7522 -0.8111 -0.8556 +31489TIP3 H249091 5.775 11.181 22.225 -0.8301 -0.5233 -0.1836 +31490TIP3 OH249092 9.687 4.535 20.251 -0.2297 -0.4510 -0.3243 +31490TIP3 H149093 9.621 4.470 20.273 1.9778 -2.2050 1.5539 +31490TIP3 H249094 9.754 4.526 20.318 0.7678 3.0336 -0.6317 +31491TIP3 OH249095 7.634 8.389 3.858 0.2977 0.5158 -0.3194 +31491TIP3 H149096 7.672 8.308 3.825 2.9106 1.7123 -0.5488 +31491TIP3 H249097 7.636 8.449 3.784 0.1263 1.3254 0.3039 +31492TIP3 OH249098 9.127 1.620 19.077 -0.2364 -0.5407 0.3048 +31492TIP3 H149099 9.097 1.647 18.990 -0.3839 1.1969 0.8410 +31492TIP3 H249100 9.073 1.672 19.138 0.3044 -1.2396 1.4198 +31493TIP3 OH249101 9.670 10.522 20.554 0.4039 0.0486 0.5868 +31493TIP3 H149102 9.598 10.501 20.614 -1.4288 1.9979 -0.7528 +31493TIP3 H249103 9.663 10.616 20.541 0.9812 -0.2109 -2.2825 +31494TIP3 OH249104 7.762 0.054 2.769 0.1351 0.3055 0.3811 +31494TIP3 H149105 7.830 -0.007 2.741 0.0773 0.3446 0.1484 +31494TIP3 H249106 7.768 0.127 2.706 -1.2261 -0.4566 -0.7108 +31495TIP3 OH249107 8.322 2.742 1.934 -0.6494 -0.2509 -0.2034 +31495TIP3 H149108 8.392 2.795 1.896 -0.4047 0.4523 1.1937 +31495TIP3 H249109 8.253 2.805 1.957 -1.5694 -0.8795 -1.1360 +31496TIP3 OH249110 1.351 10.729 22.013 0.1617 0.4117 -0.2405 +31496TIP3 H149111 1.326 10.772 21.932 -0.2087 0.7058 0.0305 +31496TIP3 H249112 1.417 10.664 21.986 0.7983 1.2049 -0.6341 +31497TIP3 OH249113 2.237 10.211 3.686 -0.0736 0.1980 -0.3048 +31497TIP3 H149114 2.249 10.305 3.675 1.6470 0.0939 0.4490 +31497TIP3 H249115 2.162 10.203 3.745 0.0214 1.1121 -0.0442 +31498TIP3 OH249116 3.456 7.074 3.718 0.2918 -0.6978 -0.4941 +31498TIP3 H149117 3.550 7.081 3.705 0.2741 -2.2904 -1.7413 +31498TIP3 H249118 3.419 7.069 3.630 -1.0014 0.2065 -0.0358 +31499TIP3 OH249119 2.997 7.704 21.730 -0.2538 0.0927 0.1942 +31499TIP3 H149120 2.908 7.740 21.724 0.6708 2.4457 -0.7186 +31499TIP3 H249121 2.996 7.650 21.809 -2.6210 -0.3938 -0.1009 +31500TIP3 OH249122 3.847 3.644 20.038 -0.1672 -0.1517 -0.2457 +31500TIP3 H149123 3.940 3.660 20.025 -0.3084 1.0894 0.1011 +31500TIP3 H249124 3.830 3.561 19.994 1.6635 -1.8663 2.0465 +31501TIP3 OH249125 11.153 1.308 0.846 -0.0890 -0.2669 -0.0560 +31501TIP3 H149126 11.073 1.297 0.897 0.1349 -1.2486 0.1008 +31501TIP3 H249127 11.213 1.242 0.881 0.2606 -0.5765 -1.2227 +31502TIP3 OH249128 0.140 0.606 3.544 0.9180 0.1189 0.2599 +31502TIP3 H149129 0.191 0.591 3.464 2.3952 -0.3797 1.2683 +31502TIP3 H249130 0.199 0.652 3.602 -0.3448 1.0153 0.8786 +31503TIP3 OH249131 6.227 9.768 19.792 0.3196 -0.3321 0.5236 +31503TIP3 H149132 6.252 9.806 19.708 -1.1419 -0.1601 0.1425 +31503TIP3 H249133 6.154 9.822 19.822 -1.6903 -2.6304 0.0619 +31504TIP3 OH249134 11.222 10.230 0.660 0.4110 -0.0358 -0.3269 +31504TIP3 H149135 11.268 10.313 0.652 -0.5889 0.5026 -0.5831 +31504TIP3 H249136 11.288 10.170 0.696 1.2221 0.7823 -0.4009 +31505TIP3 OH249137 4.088 10.821 20.997 -0.1785 0.2269 0.1547 +31505TIP3 H149138 4.158 10.771 20.956 -0.6390 -1.5320 1.3866 +31505TIP3 H249139 4.132 10.880 21.058 0.2639 -0.7201 0.7715 +31506TIP3 OH249140 9.349 8.567 20.109 0.1109 0.6490 -0.4949 +31506TIP3 H149141 9.255 8.579 20.123 -0.7566 -4.0622 -0.6453 +31506TIP3 H249142 9.381 8.529 20.191 0.9959 -1.3136 -1.6715 +31507TIP3 OH249143 1.561 1.315 21.066 -1.0372 -0.2540 -0.1174 +31507TIP3 H149144 1.598 1.360 21.142 -1.6514 -0.5295 0.3603 +31507TIP3 H249145 1.542 1.385 21.003 0.4222 -0.1245 -0.4449 +31508TIP3 OH249146 0.300 8.319 21.632 0.6515 0.4446 0.3053 +31508TIP3 H149147 0.224 8.265 21.654 1.7718 -1.6073 -0.6656 +31508TIP3 H249148 0.308 8.380 21.705 -3.5459 2.6799 -0.7717 +31509TIP3 OH249149 2.039 4.155 20.844 -0.3000 0.5565 0.2373 +31509TIP3 H149150 1.965 4.101 20.818 -0.1497 0.4978 -0.0793 +31509TIP3 H249151 2.018 4.184 20.932 -0.5815 0.3295 0.2491 +31510TIP3 OH249152 3.234 6.579 0.395 -0.0926 -0.6776 -0.1693 +31510TIP3 H149153 3.255 6.607 0.484 1.1548 1.6404 -1.0928 +31510TIP3 H249154 3.150 6.533 0.403 -1.4233 1.8245 1.8604 +31511TIP3 OH249155 0.900 5.405 1.216 0.1617 0.1336 -0.3018 +31511TIP3 H149156 0.880 5.498 1.227 -0.9949 -0.1453 0.1017 +31511TIP3 H249157 0.991 5.396 1.247 0.3316 1.1397 -0.4843 +31512TIP3 OH249158 2.958 3.632 2.744 0.2449 -0.3034 -0.2851 +31512TIP3 H149159 3.037 3.668 2.703 0.1624 -0.7667 -0.8624 +31512TIP3 H249160 2.972 3.538 2.746 -0.4012 -0.4168 -0.6407 +31513TIP3 OH249161 6.180 10.006 2.516 -0.2673 -0.0739 0.0534 +31513TIP3 H149162 6.232 9.940 2.562 1.0795 1.1600 0.3774 +31513TIP3 H249163 6.237 10.083 2.513 -1.3428 0.6992 -1.3755 +31514TIP3 OH249164 5.946 9.973 0.599 0.6463 -1.0075 -0.7402 +31514TIP3 H149165 5.938 10.032 0.673 -0.6067 -1.1284 -0.7488 +31514TIP3 H249166 6.024 9.921 0.617 -0.3190 -1.8986 1.1565 +31515TIP3 OH249167 6.583 8.832 21.859 0.4107 0.5525 0.2617 +31515TIP3 H149168 6.626 8.874 21.784 -1.0899 -0.5396 -1.2892 +31515TIP3 H249169 6.548 8.904 21.911 -0.2075 1.3135 -1.1581 +31516TIP3 OH249170 9.605 2.132 20.210 -0.2704 -0.2023 0.2174 +31516TIP3 H149171 9.587 2.213 20.163 -0.3245 -0.2738 0.1118 +31516TIP3 H249172 9.607 2.156 20.302 0.7590 0.1218 0.1252 +31517TIP3 OH249173 10.722 9.890 2.288 0.4586 -0.6467 -0.2034 +31517TIP3 H149174 10.740 9.849 2.204 1.3213 0.1605 -0.4259 +31517TIP3 H249175 10.790 9.957 2.298 0.1844 -0.5152 0.9892 +31518TIP3 OH249176 2.781 2.994 21.384 0.4494 -0.5038 0.5301 +31518TIP3 H149177 2.716 3.055 21.349 0.1129 0.3582 2.5353 +31518TIP3 H249178 2.798 2.934 21.312 -1.2379 0.3247 -0.6302 +31519TIP3 OH249179 9.845 0.432 1.915 -0.2478 0.0498 -0.4933 +31519TIP3 H149180 9.857 0.365 1.848 -0.8437 -0.0260 -0.5269 +31519TIP3 H249181 9.863 0.515 1.871 2.0315 -0.1565 -0.0853 +31520TIP3 OH249182 5.224 6.703 0.516 0.2404 -0.0820 -0.5199 +31520TIP3 H149183 5.270 6.779 0.481 -0.9755 1.4899 1.1215 +31520TIP3 H249184 5.270 6.682 0.598 -1.1115 0.6950 0.4726 +31521TIP3 OH249185 4.753 6.852 1.732 0.3879 -0.1329 0.0435 +31521TIP3 H149186 4.746 6.904 1.653 -3.0791 -0.7834 -0.2189 +31521TIP3 H249187 4.755 6.917 1.803 -1.4456 0.4582 -0.3930 +31522TIP3 OH249188 11.244 7.411 2.872 0.7694 -0.2869 0.2393 +31522TIP3 H149189 11.253 7.315 2.868 0.2640 -0.3630 0.8187 +31522TIP3 H249190 11.264 7.440 2.783 1.2103 -0.9070 0.1244 +31523TIP3 OH249191 2.997 3.359 2.776 -0.6148 -0.8284 0.6608 +31523TIP3 H149192 3.089 3.344 2.799 -0.9490 -1.4580 1.6544 +31523TIP3 H249193 2.962 3.271 2.761 -0.6587 -0.5038 -1.4395 +31524TIP3 OH249194 1.085 11.067 2.544 -0.0362 0.1485 0.5347 +31524TIP3 H149195 1.034 11.148 2.537 -0.3081 0.0401 1.1541 +31524TIP3 H249196 1.079 11.044 2.637 2.5782 1.0550 1.0091 +31525TIP3 OH249197 3.960 10.882 0.441 -0.0407 0.0115 0.6622 +31525TIP3 H149198 3.921 10.796 0.456 -1.6727 0.3511 -1.2565 +31525TIP3 H249199 3.889 10.935 0.405 1.1266 1.9542 1.0978 +31526TIP3 OH249200 9.749 6.714 1.377 -0.0235 0.0504 0.1771 +31526TIP3 H149201 9.769 6.649 1.444 -0.1336 -0.6259 -0.4388 +31526TIP3 H249202 9.675 6.677 1.329 -1.0723 1.3028 0.7432 +31527TIP3 OH249203 3.017 8.386 22.318 0.3635 0.1866 0.0040 +31527TIP3 H149204 3.036 8.440 22.242 0.7700 1.8374 1.2265 +31527TIP3 H249205 3.072 8.308 22.307 -0.4846 -0.1901 -1.9537 +31528TIP3 OH249206 0.773 0.545 20.743 0.3835 0.1860 -0.3103 +31528TIP3 H149207 0.833 0.524 20.815 0.1791 1.0273 0.1162 +31528TIP3 H249208 0.787 0.639 20.727 -0.0956 0.1640 -0.8881 +31529TIP3 OH249209 8.359 8.264 20.944 -0.2886 0.2969 -0.1027 +31529TIP3 H149210 8.422 8.268 21.017 -0.3275 0.2702 -0.0673 +31529TIP3 H249211 8.405 8.307 20.871 0.8787 -2.1538 -0.9140 +31530TIP3 OH249212 1.510 6.520 21.699 0.3167 -0.1181 -0.1445 +31530TIP3 H149213 1.445 6.456 21.729 -0.8006 0.2307 -1.6795 +31530TIP3 H249214 1.460 6.600 21.685 1.3183 0.5107 -0.1992 +31531TIP3 OH249215 7.831 6.175 1.778 0.2134 0.0354 0.5196 +31531TIP3 H149216 7.735 6.172 1.778 0.1988 -1.3916 -1.1626 +31531TIP3 H249217 7.851 6.264 1.750 -0.7149 -0.2941 -1.4124 +31532TIP3 OH249218 5.109 6.293 21.199 -0.6687 -0.0777 -0.4735 +31532TIP3 H149219 5.094 6.280 21.292 -0.1228 -2.1279 -0.6330 +31532TIP3 H249220 5.083 6.384 21.183 -2.2203 -0.1439 1.3535 +31533TIP3 OH249221 1.424 6.519 0.490 -0.3467 -0.2932 0.2930 +31533TIP3 H149222 1.433 6.550 0.400 1.8275 0.3676 0.6760 +31533TIP3 H249223 1.375 6.588 0.534 0.1671 0.2584 0.0146 +31534TIP3 OH249224 4.564 9.008 21.813 0.2060 0.4826 -0.2540 +31534TIP3 H149225 4.589 8.925 21.772 0.3473 -1.3761 3.2083 +31534TIP3 H249226 4.469 9.014 21.798 -0.1303 -1.2501 0.8159 +31535TIP3 OH249227 9.290 9.338 1.981 0.1964 -0.2810 0.3922 +31535TIP3 H149228 9.257 9.389 1.908 -2.0754 -2.4654 -0.2669 +31535TIP3 H249229 9.247 9.375 2.058 -0.2500 -0.2157 0.1164 +31536TIP3 OH249230 0.572 6.920 1.504 0.0166 -0.3313 -0.2293 +31536TIP3 H149231 0.666 6.932 1.494 0.0781 -0.4257 0.2067 +31536TIP3 H249232 0.552 6.957 1.590 -0.6365 1.2506 -1.0375 +31537TIP3 OH249233 1.163 5.402 1.354 -0.3108 0.3649 0.2761 +31537TIP3 H149234 1.162 5.454 1.435 -1.9066 -0.1123 0.5888 +31537TIP3 H249235 1.253 5.412 1.321 -0.2077 2.2509 1.0017 +31538TIP3 OH249236 4.342 6.197 21.964 -0.4635 -0.0518 -0.5080 +31538TIP3 H149237 4.263 6.161 22.005 -1.2609 0.2347 -1.7450 +31538TIP3 H249238 4.310 6.245 21.887 0.9850 -0.9531 -1.7493 +31539TIP3 OH249239 4.794 6.590 0.493 0.0002 0.5845 0.0020 +31539TIP3 H149240 4.709 6.632 0.505 -0.7058 -0.5139 -0.9635 +31539TIP3 H249241 4.785 6.505 0.535 0.9229 0.7701 0.6227 +31540TIP3 OH249242 6.622 10.962 0.769 -0.0183 0.2731 -0.3916 +31540TIP3 H149243 6.682 10.889 0.786 -0.3825 -0.0220 -0.3708 +31540TIP3 H249244 6.570 10.934 0.694 -0.4838 0.3081 -0.0887 +31541TIP3 OH249245 5.001 5.535 20.752 -0.1420 -0.3866 0.0916 +31541TIP3 H149246 4.918 5.570 20.783 1.1288 0.5768 2.7002 +31541TIP3 H249247 5.022 5.465 20.814 0.8358 -0.8330 -0.7294 +31542TIP3 OH249248 9.043 3.792 3.017 -0.1390 -0.3713 -0.0671 +31542TIP3 H149249 9.112 3.761 2.958 0.3287 -0.2974 0.4390 +31542TIP3 H249250 8.992 3.713 3.038 0.1383 -0.5282 0.0179 +31543TIP3 OH249251 3.045 9.542 2.466 0.1482 0.5057 0.0912 +31543TIP3 H149252 2.974 9.601 2.442 0.1052 1.5697 2.5139 +31543TIP3 H249253 3.002 9.471 2.513 0.4341 -0.2856 -0.8259 +31544TIP3 OH249254 11.062 10.551 20.985 -0.3366 0.4872 -0.0032 +31544TIP3 H149255 11.016 10.485 21.038 -0.8449 2.2839 1.9232 +31544TIP3 H249256 11.037 10.635 21.025 1.8117 1.7451 -1.1580 +31545TIP3 OH249257 1.210 7.439 1.706 0.1242 0.2589 0.1902 +31545TIP3 H149258 1.118 7.424 1.727 0.0978 -0.4990 -0.4240 +31545TIP3 H249259 1.255 7.361 1.738 0.6057 0.7801 0.7967 +31546TIP3 OH249260 0.932 0.068 19.628 -0.0230 -0.2253 -0.7024 +31546TIP3 H149261 0.842 0.057 19.656 0.2553 0.2074 0.4087 +31546TIP3 H249262 0.966 -0.021 19.622 -0.4354 -0.3754 -0.8447 +31547TIP3 OH249263 1.822 10.776 1.800 -0.3804 0.1232 -0.0334 +31547TIP3 H149264 1.748 10.747 1.854 0.2196 0.2403 0.8727 +31547TIP3 H249265 1.784 10.791 1.714 -1.3340 -0.2301 0.3121 +31548TIP3 OH249266 2.532 2.216 21.281 -0.1583 -0.3459 0.1878 +31548TIP3 H149267 2.462 2.252 21.227 0.2517 -2.5237 -1.9804 +31548TIP3 H249268 2.602 2.282 21.276 -0.6363 0.1013 -0.8631 +31549TIP3 OH249269 7.200 7.779 19.871 -0.5959 0.0172 0.1486 +31549TIP3 H149270 7.186 7.812 19.783 1.8827 2.2826 0.4890 +31549TIP3 H249271 7.234 7.691 19.859 -1.4467 -0.1632 -1.0791 +31550TIP3 OH249272 10.719 11.544 1.504 1.1207 -0.4815 0.1342 +31550TIP3 H149273 10.744 11.603 1.433 -0.7447 1.2189 0.7896 +31550TIP3 H249274 10.738 11.457 1.470 3.5536 0.3948 -1.0639 +31551TIP3 OH249275 8.553 11.425 21.116 -0.5997 -0.0367 0.3557 +31551TIP3 H149276 8.464 11.459 21.110 0.0192 1.9597 1.3871 +31551TIP3 H249277 8.580 11.413 21.025 -1.6646 0.0637 0.0158 +31552TIP3 OH249278 8.330 2.400 22.202 -0.6611 0.4191 0.8850 +31552TIP3 H149279 8.315 2.310 22.232 -1.7722 0.4874 0.5739 +31552TIP3 H249280 8.301 2.454 22.275 -0.2575 0.5324 0.9624 +31553TIP3 OH249281 4.814 5.654 1.812 0.5782 0.2636 0.2827 +31553TIP3 H149282 4.834 5.745 1.832 1.8624 0.3072 -1.0792 +31553TIP3 H249283 4.864 5.604 1.877 2.4694 0.4812 -0.9218 +31554TIP3 OH249284 0.077 2.990 21.579 -0.4025 0.0070 -0.5102 +31554TIP3 H149285 0.103 3.036 21.500 -0.4922 0.7721 -0.1057 +31554TIP3 H249286 0.002 2.937 21.552 -0.3875 0.2089 -0.9561 +31555TIP3 OH249287 10.545 10.902 2.354 -0.2329 -0.3801 0.8899 +31555TIP3 H149288 10.637 10.883 2.339 -0.5876 -0.5713 -1.3618 +31555TIP3 H249289 10.545 10.980 2.410 1.4000 1.9597 -2.0767 +31556TIP3 OH249290 9.467 5.702 0.322 0.3098 -0.1892 -0.1829 +31556TIP3 H149291 9.485 5.614 0.287 -0.8666 0.1000 -1.6351 +31556TIP3 H249292 9.553 5.744 0.326 1.2403 -2.1034 2.7204 +31557TIP3 OH249293 8.950 7.870 1.689 -0.2472 0.3657 0.1589 +31557TIP3 H149294 8.867 7.917 1.696 0.5151 2.3377 -2.4395 +31557TIP3 H249295 9.007 7.913 1.752 -0.4021 0.9557 -0.0948 +31558TIP3 OH249296 7.175 6.695 21.698 -0.0534 -0.1624 -0.5630 +31558TIP3 H149297 7.216 6.777 21.728 0.0404 -0.7902 1.1539 +31558TIP3 H249298 7.241 6.654 21.642 0.3371 0.4158 -0.5356 +31559TIP3 OH249299 2.362 1.972 18.420 -0.2273 0.2395 0.0834 +31559TIP3 H149300 2.424 2.011 18.358 1.2543 0.7463 1.8011 +31559TIP3 H249301 2.291 2.036 18.425 0.2177 0.7691 -0.1900 +31560TIP3 OH249302 3.207 8.833 3.044 0.0902 -0.2296 0.0106 +31560TIP3 H149303 3.208 8.927 3.065 -0.6424 -0.3082 0.4163 +31560TIP3 H249304 3.139 8.797 3.100 1.1417 -1.2150 0.7143 +31561TIP3 OH249305 5.176 5.507 20.522 0.3477 -0.2645 0.2660 +31561TIP3 H149306 5.096 5.506 20.574 -0.7871 -1.7572 -1.3680 +31561TIP3 H249307 5.151 5.553 20.441 1.0042 -1.0387 -0.3973 +31562TIP3 OH249308 11.478 4.786 1.924 -0.0547 0.0119 0.2475 +31562TIP3 H149309 11.487 4.869 1.878 -1.6672 1.0407 1.6324 +31562TIP3 H249310 11.559 4.776 1.974 1.2344 -0.5729 -1.8370 +31563TIP3 OH249311 7.151 1.427 21.968 -0.1275 -0.5920 -0.1614 +31563TIP3 H149312 7.161 1.445 22.062 0.0052 -0.2297 -0.2443 +31563TIP3 H249313 7.222 1.476 21.927 -2.4624 2.5853 -0.8315 +31564TIP3 OH249314 6.793 3.312 1.590 0.3288 0.1289 -0.3737 +31564TIP3 H149315 6.867 3.365 1.561 1.5227 -1.6724 -0.8188 +31564TIP3 H249316 6.727 3.322 1.522 0.6852 0.7361 -0.6350 +31565TIP3 OH249317 10.057 2.048 18.597 0.1008 -0.3040 0.2033 +31565TIP3 H149318 9.988 1.986 18.573 -1.8112 1.1842 1.5332 +31565TIP3 H249319 10.130 1.993 18.626 -0.9434 -1.9185 -0.1257 +31566TIP3 OH249320 6.699 1.547 20.961 0.8624 0.0394 -0.3482 +31566TIP3 H149321 6.795 1.553 20.964 0.8267 0.2612 2.4561 +31566TIP3 H249322 6.682 1.475 20.900 2.7910 -0.0012 -0.9147 +31567TIP3 OH249323 7.820 0.407 0.848 -0.4722 -0.2330 -0.3311 +31567TIP3 H149324 7.880 0.334 0.831 -0.6923 -0.0809 -1.9639 +31567TIP3 H249325 7.850 0.477 0.789 -0.4357 0.9231 0.9909 +31568TIP3 OH249326 5.178 1.006 21.319 0.3495 0.2689 0.0981 +31568TIP3 H149327 5.251 1.067 21.327 1.3602 -1.0349 1.2082 +31568TIP3 H249328 5.115 1.036 21.385 0.3285 0.7617 -0.1386 +31569TIP3 OH249329 0.240 0.784 0.562 0.9689 0.1799 0.5999 +31569TIP3 H149330 0.201 0.710 0.608 2.3621 -0.6046 0.5857 +31569TIP3 H249331 0.210 0.776 0.472 1.2255 -0.4536 0.5705 +31570TIP3 OH249332 6.076 7.427 3.540 0.3708 0.7876 0.4271 +31570TIP3 H149333 6.166 7.399 3.523 -0.3149 -1.0507 -0.4770 +31570TIP3 H249334 6.075 7.450 3.633 1.5759 -0.0103 0.6651 +31571TIP3 OH249335 1.988 5.617 0.716 0.2303 0.1440 -0.4414 +31571TIP3 H149336 2.038 5.689 0.680 2.3564 -1.0611 -0.0836 +31571TIP3 H249337 2.053 5.564 0.763 -1.0702 -2.3836 -1.3138 +31572TIP3 OH249338 11.364 2.315 2.131 -0.1228 -0.3562 0.2046 +31572TIP3 H149339 11.425 2.314 2.057 -1.2624 -0.6238 -0.7594 +31572TIP3 H249340 11.413 2.357 2.202 1.4782 -1.3243 -0.2698 +31573TIP3 OH249341 2.039 0.819 1.259 0.5033 0.7087 -0.3877 +31573TIP3 H149342 2.114 0.829 1.317 -0.4419 3.2971 0.5533 +31573TIP3 H249343 2.060 0.874 1.183 0.0921 0.4573 -0.6874 +31574TIP3 OH249344 4.440 10.926 2.812 0.3988 -0.3048 0.0318 +31574TIP3 H149345 4.412 10.912 2.903 -1.1791 -0.1258 -0.3995 +31574TIP3 H249346 4.428 11.020 2.798 1.1001 -0.2499 -0.2198 +31575TIP3 OH249347 1.908 5.885 0.877 -0.0679 0.0121 -0.4325 +31575TIP3 H149348 1.911 5.826 0.952 -0.7600 0.0126 -0.3994 +31575TIP3 H249349 1.815 5.892 0.856 0.0295 0.8829 -0.6028 +31576TIP3 OH249350 11.491 9.764 19.715 -0.2805 -0.1557 0.0493 +31576TIP3 H149351 11.398 9.788 19.714 -0.1175 0.4813 -0.2510 +31576TIP3 H249352 11.513 9.758 19.807 -0.8952 -1.4293 0.1426 +31577TIP3 OH249353 8.965 9.350 3.188 0.1107 -0.3211 0.1424 +31577TIP3 H149354 8.938 9.284 3.252 -0.3671 -0.9721 -0.7131 +31577TIP3 H249355 8.938 9.433 3.227 -0.1451 -0.6996 0.7936 +31578TIP3 OH249356 6.559 8.964 4.326 -0.0967 -0.0267 0.3216 +31578TIP3 H149357 6.496 9.015 4.275 1.2006 0.0883 -1.2522 +31578TIP3 H249358 6.505 8.906 4.380 -1.5779 1.8412 0.9725 +31579TIP3 OH249359 5.391 5.439 2.644 0.2356 0.2894 0.4823 +31579TIP3 H149360 5.314 5.409 2.692 -2.1211 0.0174 -3.1106 +31579TIP3 H249361 5.444 5.359 2.633 0.0972 0.0721 1.2931 +31580TIP3 OH249362 0.924 7.709 21.231 0.0445 -0.4572 0.2327 +31580TIP3 H149363 0.930 7.614 21.217 -0.4967 -0.2874 -1.4330 +31580TIP3 H249364 0.832 7.724 21.253 0.4509 -0.4601 2.1055 +31581TIP3 OH249365 10.890 1.877 4.206 -0.2920 -0.5458 -0.1577 +31581TIP3 H149366 10.884 1.891 4.300 1.0951 -1.1941 0.0468 +31581TIP3 H249367 10.899 1.782 4.196 0.3953 -0.4148 -0.8874 +31582TIP3 OH249368 5.268 0.328 1.891 0.4261 0.3651 -0.0488 +31582TIP3 H149369 5.254 0.417 1.923 0.6348 1.0491 -1.7614 +31582TIP3 H249370 5.201 0.276 1.937 -1.6205 1.9128 -1.0828 +31583TIP3 OH249371 0.246 5.285 20.956 -0.6766 -0.0427 0.1008 +31583TIP3 H149372 0.154 5.263 20.967 -0.4877 -1.1028 -0.3027 +31583TIP3 H249373 0.292 5.201 20.961 0.1461 0.3153 -0.8968 +31584TIP3 OH249374 2.064 10.321 19.320 0.4640 -0.5406 0.0536 +31584TIP3 H149375 2.115 10.250 19.282 0.4822 -0.6546 0.2895 +31584TIP3 H249376 2.130 10.380 19.357 0.4276 -0.6719 0.3310 +31585TIP3 OH249377 11.402 8.944 20.688 0.5588 0.1792 0.2133 +31585TIP3 H149378 11.430 9.033 20.667 -0.7439 0.0424 -2.5621 +31585TIP3 H249379 11.460 8.888 20.636 0.3110 -0.5067 0.6607 +31586TIP3 OH249380 1.099 9.261 2.787 0.4349 0.1849 0.0079 +31586TIP3 H149381 1.123 9.349 2.817 0.5438 1.3615 -3.1814 +31586TIP3 H249382 1.182 9.221 2.763 0.3099 -0.5746 0.7896 +31587TIP3 OH249383 11.057 3.690 2.705 -0.2720 -0.4297 -0.5060 +31587TIP3 H149384 11.035 3.762 2.647 1.2645 0.4844 -0.0078 +31587TIP3 H249385 11.010 3.710 2.787 -0.4218 -0.3858 -0.6029 +31588TIP3 OH249386 5.236 9.692 2.430 0.1159 -0.0967 0.3120 +31588TIP3 H149387 5.210 9.601 2.445 0.5324 -0.9924 -3.3466 +31588TIP3 H249388 5.330 9.694 2.449 0.6667 -1.1951 -1.9543 +31589TIP3 OH249389 5.210 10.374 1.753 -1.0743 -0.5889 0.1074 +31589TIP3 H149390 5.300 10.406 1.759 -1.2877 -0.1763 1.4732 +31589TIP3 H249391 5.160 10.451 1.726 -0.9157 -1.0628 -1.6867 +31590TIP3 OH249392 6.744 1.628 2.129 0.2285 -0.2177 0.2197 +31590TIP3 H149393 6.783 1.639 2.216 -0.2539 0.8067 0.3103 +31590TIP3 H249394 6.793 1.688 2.073 1.8686 -2.2473 -0.6849 +31591TIP3 OH249395 8.261 1.699 20.620 -0.0591 0.1748 0.1672 +31591TIP3 H149396 8.191 1.745 20.665 -0.2007 0.2481 -0.1213 +31591TIP3 H249397 8.247 1.720 20.527 1.0993 1.2213 0.2070 +31592TIP3 OH249398 8.910 10.145 1.556 0.0579 -0.2275 0.5322 +31592TIP3 H149399 8.842 10.082 1.533 1.1750 -1.3162 0.0939 +31592TIP3 H249400 8.944 10.115 1.640 2.2999 -1.7851 -0.8133 +31593TIP3 OH249401 2.388 10.551 1.008 -0.2282 -0.1336 -0.8530 +31593TIP3 H149402 2.369 10.458 1.022 -1.9344 0.4350 1.1650 +31593TIP3 H249403 2.483 10.557 1.016 -0.2008 -1.5180 0.6016 +31594TIP3 OH249404 11.399 0.345 2.110 0.6777 -0.0151 -0.2552 +31594TIP3 H149405 11.317 0.380 2.144 1.4581 0.6917 0.9573 +31594TIP3 H249406 11.389 0.350 2.015 -0.3777 0.7824 -0.1265 +31595TIP3 OH249407 10.166 2.906 20.387 -0.5730 -0.0893 0.1127 +31595TIP3 H149408 10.081 2.876 20.421 0.0273 0.5033 2.3227 +31595TIP3 H249409 10.215 2.932 20.465 1.3626 0.3600 -1.1757 +31596TIP3 OH249410 1.339 1.495 20.503 0.2086 0.0314 0.2739 +31596TIP3 H149411 1.389 1.465 20.427 -3.4179 -2.6401 -1.3805 +31596TIP3 H249412 1.363 1.433 20.572 0.2906 -0.2924 -0.0379 +31597TIP3 OH249413 8.271 5.211 21.982 -0.2744 0.4466 0.3758 +31597TIP3 H149414 8.195 5.268 21.993 -1.1020 -0.4350 -0.6033 +31597TIP3 H249415 8.243 5.126 22.016 -0.0999 -0.1615 -0.9530 +31598TIP3 OH249416 3.264 5.925 3.338 0.5013 0.2272 -0.4654 +31598TIP3 H149417 3.310 5.969 3.267 1.1748 -0.4868 -0.4790 +31598TIP3 H249418 3.318 5.849 3.358 -0.0310 0.0598 0.3628 +31599TIP3 OH249419 5.594 0.446 21.661 -0.1261 0.6560 -0.3122 +31599TIP3 H149420 5.621 0.528 21.619 0.2907 0.9922 0.5869 +31599TIP3 H249421 5.674 0.411 21.700 -0.4773 0.3126 0.1137 +31600TIP3 OH249422 10.606 10.859 21.697 0.1180 -0.0858 -0.1411 +31600TIP3 H149423 10.568 10.941 21.730 -0.2235 -0.2997 0.0085 +31600TIP3 H249424 10.591 10.861 21.603 -0.0385 -0.0513 -0.1143 +31601TIP3 OH249425 9.010 0.521 0.329 0.0322 -0.5943 0.0116 +31601TIP3 H149426 8.927 0.475 0.344 -0.5954 0.5704 0.2235 +31601TIP3 H249427 9.020 0.578 0.405 1.6311 -1.5402 0.5711 +31602TIP3 OH249428 1.656 3.995 1.195 -0.8574 0.1171 0.3023 +31602TIP3 H149429 1.730 4.035 1.150 -1.8443 2.0011 0.2500 +31602TIP3 H249430 1.688 3.910 1.224 1.0641 0.5652 -0.4003 +31603TIP3 OH249431 4.284 5.405 19.828 1.1839 -0.4505 0.1266 +31603TIP3 H149432 4.347 5.474 19.809 0.9165 -0.3199 -0.2830 +31603TIP3 H249433 4.199 5.441 19.804 1.0053 -0.8013 0.2158 +31604TIP3 OH249434 2.211 11.067 2.234 0.5014 -0.3241 0.5787 +31604TIP3 H149435 2.281 11.093 2.173 -0.7020 -0.3425 -0.8915 +31604TIP3 H249436 2.183 10.981 2.202 -2.7159 1.2644 -1.3476 +31605TIP3 OH249437 10.817 4.510 18.682 0.1871 0.4230 -0.1234 +31605TIP3 H149438 10.807 4.593 18.635 -0.8946 -0.8717 -2.3462 +31605TIP3 H249439 10.818 4.535 18.775 0.4010 2.9324 -0.7208 +31606TIP3 OH249440 5.016 3.438 20.530 -0.1999 -0.9230 -0.2131 +31606TIP3 H149441 5.003 3.348 20.500 0.7561 -0.4692 -2.1186 +31606TIP3 H249442 5.012 3.432 20.625 0.3856 -3.0751 -0.2691 +31607TIP3 OH249443 1.109 8.870 20.799 -0.4536 -0.4226 0.5083 +31607TIP3 H149444 1.092 8.908 20.713 -0.1530 2.3923 1.6030 +31607TIP3 H249445 1.022 8.855 20.835 -0.7436 2.7860 1.4403 +31608TIP3 OH249446 10.514 9.668 2.697 -0.1503 -0.2271 0.0949 +31608TIP3 H149447 10.482 9.654 2.608 1.3981 0.4327 -0.6115 +31608TIP3 H249448 10.531 9.580 2.730 1.5776 -0.4627 -1.2150 +31609TIP3 OH249449 11.236 9.241 1.534 -0.1893 -0.0525 0.3752 +31609TIP3 H149450 11.304 9.217 1.471 0.4941 -0.2701 1.1665 +31609TIP3 H249451 11.197 9.157 1.560 -0.3202 0.0169 0.4003 +31610TIP3 OH249452 9.655 2.618 2.290 0.4816 0.1048 -0.0981 +31610TIP3 H149453 9.692 2.541 2.246 -0.8024 -0.2609 -0.5805 +31610TIP3 H249454 9.696 2.692 2.246 -0.8796 -0.2491 -2.1022 +31611TIP3 OH249455 7.727 5.712 3.358 -0.1767 -0.0653 -0.5855 +31611TIP3 H149456 7.679 5.784 3.318 0.4789 0.7987 0.1360 +31611TIP3 H249457 7.672 5.685 3.431 -0.0376 0.2733 -0.3504 +31612TIP3 OH249458 11.132 7.381 1.084 -0.6960 -0.5046 0.4690 +31612TIP3 H149459 11.196 7.392 1.013 1.0129 2.1389 2.2293 +31612TIP3 H249460 11.096 7.293 1.071 1.5710 -1.1997 -1.9842 +31613TIP3 OH249461 9.956 10.024 2.199 -0.1884 0.1634 -0.1353 +31613TIP3 H149462 9.991 10.038 2.287 0.3602 1.5792 -0.5485 +31613TIP3 H249463 9.894 9.952 2.209 -0.3859 0.5162 1.4695 +31614TIP3 OH249464 9.607 8.326 22.260 0.5763 -0.0067 -1.0500 +31614TIP3 H149465 9.685 8.270 22.261 0.2095 -0.5640 -2.2148 +31614TIP3 H249466 9.629 8.395 22.198 0.8249 0.8831 -0.0082 +31615TIP3 OH249467 9.312 2.972 2.217 -0.1777 -0.2284 0.8091 +31615TIP3 H149468 9.404 2.968 2.193 -0.5637 -0.9524 -0.7225 +31615TIP3 H249469 9.307 3.039 2.285 1.5653 -0.6766 1.4232 +31616TIP3 OH249470 11.182 0.365 3.091 -0.3496 0.7536 -0.2287 +31616TIP3 H149471 11.190 0.335 3.182 -0.6465 1.7731 0.1530 +31616TIP3 H249472 11.240 0.308 3.042 1.3200 1.4083 0.8994 +31617TIP3 OH249473 2.583 11.050 0.299 0.0301 -0.0111 -0.3364 +31617TIP3 H149474 2.674 11.027 0.319 -0.4185 -0.4727 1.3125 +31617TIP3 H249475 2.579 11.145 0.317 -0.2043 -0.2986 1.3374 +31618TIP3 OH249476 4.174 2.157 0.614 0.4728 -0.2108 -0.2571 +31618TIP3 H149477 4.208 2.243 0.638 2.5395 -0.5245 -1.8264 +31618TIP3 H249478 4.241 2.095 0.642 -0.3306 -1.2053 -0.4595 +31619TIP3 OH249479 2.690 4.819 3.091 -0.0339 0.3485 -0.2148 +31619TIP3 H149480 2.742 4.860 3.022 -0.5918 1.0085 -0.2529 +31619TIP3 H249481 2.695 4.880 3.164 -1.2201 0.7069 -0.4167 +31620TIP3 OH249482 2.282 3.211 0.106 0.1582 -0.2572 0.5833 +31620TIP3 H149483 2.191 3.198 0.078 1.3526 -3.1767 -2.5761 +31620TIP3 H249484 2.318 3.271 0.041 0.9011 -0.4725 0.7950 +31621TIP3 OH249485 0.743 8.667 21.443 -0.3020 0.4355 -0.5461 +31621TIP3 H149486 0.749 8.625 21.528 -2.0317 1.3928 0.0961 +31621TIP3 H249487 0.754 8.596 21.380 -0.5295 -0.5362 0.4823 +31622TIP3 OH249488 8.385 10.743 21.428 -0.2927 0.3021 -0.8642 +31622TIP3 H149489 8.459 10.725 21.486 0.5921 0.4571 -1.9232 +31622TIP3 H249490 8.323 10.792 21.483 1.0208 1.4439 -0.3394 +31623TIP3 OH249491 4.064 0.722 3.416 -0.6009 0.2477 0.4298 +31623TIP3 H149492 4.094 0.774 3.490 -0.4366 -0.9251 1.2186 +31623TIP3 H249493 4.143 0.709 3.362 -0.1233 -0.9949 1.3722 +31624TIP3 OH249494 5.365 3.746 2.995 -0.8299 -0.2457 0.2504 +31624TIP3 H149495 5.327 3.711 2.914 -0.1967 -2.5092 0.8641 +31624TIP3 H249496 5.331 3.690 3.064 -2.4266 2.4342 1.8329 +31625TIP3 OH249497 3.005 7.651 19.043 0.5529 0.0944 0.6064 +31625TIP3 H149498 2.926 7.612 19.079 -0.5205 -0.6003 -2.2105 +31625TIP3 H249499 2.974 7.715 18.979 2.2254 -0.3693 -0.7494 +31626TIP3 OH249500 2.348 4.064 1.992 0.1237 0.1161 0.4214 +31626TIP3 H149501 2.426 4.013 1.970 -0.0425 -0.4235 1.0786 +31626TIP3 H249502 2.281 4.032 1.931 -0.2320 -1.1184 1.4172 +31627TIP3 OH249503 9.558 4.294 1.985 -0.1132 0.0645 0.1676 +31627TIP3 H149504 9.630 4.332 1.935 -0.2221 -1.3003 -1.1141 +31627TIP3 H249505 9.560 4.339 2.069 1.7608 0.5826 -0.1071 +31628TIP3 OH249506 4.344 11.235 21.987 -0.4383 0.4079 -0.4427 +31628TIP3 H149507 4.331 11.147 22.023 0.0234 2.1317 4.8155 +31628TIP3 H249508 4.428 11.231 21.942 0.8955 -1.3716 1.9796 +31629TIP3 OH249509 9.330 1.132 1.250 -0.2566 -0.1963 0.2560 +31629TIP3 H149510 9.312 1.164 1.338 0.0792 0.6373 0.0300 +31629TIP3 H249511 9.424 1.140 1.239 -0.4441 1.0752 -0.6775 +31630TIP3 OH249512 10.740 10.155 20.094 0.1560 0.1497 0.1558 +31630TIP3 H149513 10.663 10.205 20.120 -0.6348 -0.8955 -0.0799 +31630TIP3 H249514 10.791 10.215 20.040 -0.5044 0.8531 0.2976 +31631TIP3 OH249515 11.166 8.671 20.473 -0.8762 0.7109 0.2762 +31631TIP3 H149516 11.155 8.698 20.382 3.2557 3.3807 0.3061 +31631TIP3 H249517 11.158 8.751 20.524 -2.1152 -0.5670 2.2386 +31632TIP3 OH249518 10.580 8.707 3.824 0.1495 -0.4678 -0.1683 +31632TIP3 H149519 10.658 8.677 3.777 -0.2147 -0.5464 -0.7353 +31632TIP3 H249520 10.562 8.637 3.886 0.1869 -0.7245 -0.4428 +31633TIP3 OH249521 0.217 4.332 1.011 -0.3721 0.3425 0.1043 +31633TIP3 H149522 0.178 4.279 0.942 -1.0544 0.4176 0.4261 +31633TIP3 H249523 0.312 4.322 0.999 -0.4947 -0.3074 -0.3218 +31634TIP3 OH249524 2.505 10.074 20.643 0.1518 -0.4924 0.1925 +31634TIP3 H149525 2.466 10.138 20.702 -0.3181 0.0134 -0.6387 +31634TIP3 H249526 2.593 10.060 20.678 0.5690 1.2292 -0.0407 +31635TIP3 OH249527 6.582 0.653 19.681 -0.3826 0.6984 -1.1181 +31635TIP3 H149528 6.568 0.695 19.597 -0.0470 -0.7149 -1.9037 +31635TIP3 H249529 6.677 0.648 19.691 -0.4191 0.6374 -0.7645 +31636TIP3 OH249530 4.820 10.557 20.039 0.0351 0.5002 -0.4821 +31636TIP3 H149531 4.776 10.506 19.971 -2.0249 -0.8438 1.6924 +31636TIP3 H249532 4.798 10.648 20.020 -0.9250 0.1016 -1.3399 +31637TIP3 OH249533 6.440 8.272 0.155 0.0104 -0.1129 -0.4076 +31637TIP3 H149534 6.380 8.251 0.083 0.7601 -0.3194 -0.9900 +31637TIP3 H249535 6.473 8.359 0.133 1.8188 -0.9979 -1.4588 +31638TIP3 OH249536 5.723 11.126 19.865 -0.8375 -0.5372 0.6133 +31638TIP3 H149537 5.723 11.221 19.857 -0.2254 -0.2087 3.4181 +31638TIP3 H249538 5.631 11.102 19.858 -0.9545 0.1605 -0.6329 +31639TIP3 OH249539 3.007 1.975 21.662 0.3454 0.1994 0.0384 +31639TIP3 H149540 2.965 2.046 21.613 -1.7714 -1.9448 -1.5267 +31639TIP3 H249541 3.042 1.917 21.594 -0.5302 -1.6774 1.1131 +31640TIP3 OH249542 0.800 5.544 20.490 0.4293 0.1702 0.3759 +31640TIP3 H149543 0.823 5.574 20.578 -1.5781 0.2754 0.8999 +31640TIP3 H249544 0.820 5.450 20.491 0.6035 0.2105 0.8816 +31641TIP3 OH249545 3.471 11.544 3.592 0.4205 0.1804 0.6574 +31641TIP3 H149546 3.519 11.587 3.662 2.5005 -1.3959 0.3026 +31641TIP3 H249547 3.528 11.551 3.516 -0.5327 -0.5642 -0.1624 +31642TIP3 OH249548 3.764 4.469 3.601 -0.2483 -0.0552 0.2718 +31642TIP3 H149549 3.691 4.514 3.642 0.0332 -0.0574 0.7765 +31642TIP3 H249550 3.734 4.453 3.511 -1.2629 -0.9377 0.7414 +31643TIP3 OH249551 0.249 9.885 2.989 0.4679 0.4962 0.2480 +31643TIP3 H149552 0.218 9.796 3.002 1.1506 0.0697 -0.8616 +31643TIP3 H249553 0.340 9.884 3.016 1.0050 0.3682 -1.4607 +31644TIP3 OH249554 4.314 2.482 22.417 -0.2288 0.3582 -1.0020 +31644TIP3 H149555 4.299 2.484 22.322 -0.3514 -0.7936 -1.0199 +31644TIP3 H249556 4.268 2.404 22.447 1.2319 -0.2323 -0.2395 +31645TIP3 OH249557 1.409 2.222 2.801 -0.3071 0.2215 0.0818 +31645TIP3 H149558 1.360 2.149 2.761 1.7522 -0.7081 -0.9192 +31645TIP3 H249559 1.454 2.182 2.875 -0.3972 0.8800 0.4989 +31646TIP3 OH249560 3.461 9.303 19.539 -0.2886 -0.2862 0.5582 +31646TIP3 H149561 3.517 9.269 19.469 -0.1529 -0.1064 0.5805 +31646TIP3 H249562 3.426 9.384 19.503 -2.7786 -1.7455 -0.6057 +31647TIP3 OH249563 7.502 1.589 19.006 0.7727 -0.1024 -0.1463 +31647TIP3 H149564 7.598 1.590 19.008 0.7912 -0.9930 -0.2416 +31647TIP3 H249565 7.477 1.680 18.990 1.5704 0.3833 1.1837 +31648TIP3 OH249566 7.092 3.521 21.026 -0.2370 0.3809 -0.0078 +31648TIP3 H149567 7.134 3.466 21.092 0.2220 -0.5407 -1.0410 +31648TIP3 H249568 7.159 3.534 20.959 -0.5677 1.6231 -0.1361 +31649TIP3 OH249569 5.591 10.787 3.511 0.7201 -0.3006 -0.0026 +31649TIP3 H149570 5.537 10.760 3.586 -1.8206 0.7464 -1.3644 +31649TIP3 H249571 5.529 10.802 3.440 2.9157 0.1849 -1.9404 +31650TIP3 OH249572 2.346 11.317 0.387 -0.7491 -0.2779 -0.2050 +31650TIP3 H149573 2.361 11.309 0.293 0.1713 -0.5480 -0.0449 +31650TIP3 H249574 2.433 11.324 0.425 -1.1258 0.3644 0.5861 +31651TIP3 OH249575 0.813 10.018 22.053 0.2911 0.5468 0.0916 +31651TIP3 H149576 0.876 10.077 22.013 1.5286 -0.8037 -0.0445 +31651TIP3 H249577 0.757 9.990 21.981 1.5879 -0.7245 -0.4876 +31652TIP3 OH249578 0.920 2.694 3.665 -0.7556 -0.2115 -0.1308 +31652TIP3 H149579 0.963 2.712 3.581 -1.9555 4.2359 -0.0205 +31652TIP3 H249580 0.827 2.700 3.645 -1.0523 1.4979 1.5441 +31653TIP3 OH249581 1.134 3.351 1.471 -0.2155 -0.5857 0.1923 +31653TIP3 H149582 1.167 3.262 1.456 0.5358 -0.3332 0.2873 +31653TIP3 H249583 1.180 3.404 1.407 0.0363 -0.1251 0.7444 +31654TIP3 OH249584 0.960 11.542 22.096 0.1701 -0.4935 -0.2278 +31654TIP3 H149585 1.027 11.610 22.104 1.0365 -1.5302 2.3042 +31654TIP3 H249586 1.008 11.465 22.065 -0.2564 -0.6890 -0.4072 +31655TIP3 OH249587 2.625 3.129 4.090 -0.7084 0.1480 0.2104 +31655TIP3 H149588 2.701 3.103 4.038 -0.2936 0.7771 0.4910 +31655TIP3 H249589 2.570 3.051 4.092 -1.0162 0.2759 -1.6674 +31656TIP3 OH249590 7.209 7.105 19.827 0.3339 0.3714 -0.4236 +31656TIP3 H149591 7.229 7.045 19.755 1.5844 -0.1827 0.3486 +31656TIP3 H249592 7.291 7.152 19.843 -0.3977 1.7001 -0.4605 +31657TIP3 OH249593 4.469 10.374 2.640 -0.1971 0.0229 -0.2976 +31657TIP3 H149594 4.407 10.356 2.710 -0.3868 0.6430 -0.3001 +31657TIP3 H249595 4.434 10.326 2.564 -0.5091 0.1220 -0.2178 +31658TIP3 OH249596 11.141 5.053 21.173 0.2447 -0.0251 0.1157 +31658TIP3 H149597 11.191 5.080 21.096 2.0386 0.0379 1.2238 +31658TIP3 H249598 11.065 5.110 21.173 1.5495 1.8155 -0.1929 +31659TIP3 OH249599 1.745 9.140 3.823 -0.1240 0.3912 0.6642 +31659TIP3 H149600 1.662 9.187 3.823 -0.2946 0.1085 1.1918 +31659TIP3 H249601 1.721 9.048 3.835 0.1979 0.1455 -0.4141 +31660TIP3 OH249602 4.721 2.984 1.896 -0.0685 0.0078 0.2725 +31660TIP3 H149603 4.788 3.032 1.944 0.8752 -1.4225 0.4428 +31660TIP3 H249604 4.770 2.920 1.844 -0.9983 1.6350 -2.8766 +31661TIP3 OH249605 0.817 9.031 3.191 0.1884 -0.2399 -0.2368 +31661TIP3 H149606 0.897 9.050 3.142 0.4869 -0.9445 -0.0317 +31661TIP3 H249607 0.799 9.112 3.239 1.1946 -0.3044 0.2817 +31662TIP3 OH249608 3.049 9.542 0.086 -0.6267 0.3003 0.2355 +31662TIP3 H149609 3.030 9.627 0.045 -1.0369 -0.5866 -1.5169 +31662TIP3 H249610 3.009 9.548 0.173 -1.5420 1.5451 -0.2437 +31663TIP3 OH249611 3.277 1.990 21.778 1.0826 0.3646 -0.2139 +31663TIP3 H149612 3.224 2.070 21.776 1.3483 0.7592 2.9796 +31663TIP3 H249613 3.215 1.921 21.803 1.2340 -0.0694 -1.0021 +31664TIP3 OH249614 9.680 0.214 0.671 0.5683 -0.4607 -0.5510 +31664TIP3 H149615 9.665 0.205 0.577 -0.0615 0.4308 -0.5522 +31664TIP3 H249616 9.754 0.156 0.690 0.3995 -1.0038 -1.5078 +31665TIP3 OH249617 11.374 2.726 19.760 -0.4475 -0.1620 0.4232 +31665TIP3 H149618 11.333 2.679 19.688 -1.0364 1.6596 -0.4997 +31665TIP3 H249619 11.362 2.669 19.836 -0.5244 -1.7642 -0.7454 +31666TIP3 OH249620 4.782 10.618 2.079 -0.3667 -0.4692 -0.2718 +31666TIP3 H149621 4.772 10.711 2.098 0.9610 -0.8333 2.8236 +31666TIP3 H249622 4.692 10.584 2.076 -0.8073 0.5027 1.0673 +31667TIP3 OH249623 5.403 5.601 3.418 0.1188 0.3867 0.5140 +31667TIP3 H149624 5.327 5.657 3.429 -1.4402 -1.0349 -1.9468 +31667TIP3 H249625 5.432 5.616 3.328 1.8468 -0.2230 0.9096 +31668TIP3 OH249626 1.765 6.992 3.726 -0.1340 0.6722 0.5450 +31668TIP3 H149627 1.680 6.948 3.727 0.2722 -0.1424 1.4972 +31668TIP3 H249628 1.750 7.074 3.679 -1.0084 -0.2869 -0.9125 +31669TIP3 OH249629 2.082 1.444 21.940 -0.2503 -0.2646 -0.7599 +31669TIP3 H149630 2.092 1.425 22.033 0.4776 -0.2597 -0.8299 +31669TIP3 H249631 2.171 1.441 21.905 -0.6981 -2.5513 -1.9100 +31670TIP3 OH249632 0.287 5.804 19.205 -0.4993 -0.2846 0.0672 +31670TIP3 H149633 0.261 5.717 19.236 -0.3158 -0.5815 -0.6030 +31670TIP3 H249634 0.244 5.813 19.120 -0.4080 0.2250 0.0755 +31671TIP3 OH249635 7.042 5.324 3.140 -0.3473 0.1781 0.4261 +31671TIP3 H149636 6.995 5.300 3.060 0.4288 -1.0885 0.3137 +31671TIP3 H249637 7.112 5.382 3.111 0.0670 -0.4532 0.1383 +31672TIP3 OH249638 3.798 4.218 2.552 0.2453 -0.5515 -0.0588 +31672TIP3 H149639 3.857 4.264 2.612 -0.4238 -1.8525 1.7229 +31672TIP3 H249640 3.827 4.127 2.557 0.1372 -0.6940 -1.7297 +31673TIP3 OH249641 2.915 0.288 22.488 1.0013 -0.2653 -0.5259 +31673TIP3 H149642 2.960 0.258 22.567 -0.5001 -0.6335 0.2298 +31673TIP3 H249643 2.964 0.365 22.460 1.3888 0.0515 0.9388 +31674TIP3 OH249644 7.199 5.813 21.662 0.1907 -0.1166 0.3162 +31674TIP3 H149645 7.230 5.828 21.573 -1.7945 -1.5350 -0.6807 +31674TIP3 H249646 7.116 5.860 21.666 -0.1686 -0.7995 1.1308 +31675TIP3 OH249647 3.734 9.470 3.727 -0.8330 0.0527 0.6806 +31675TIP3 H149648 3.747 9.564 3.733 -0.7312 0.0254 0.8922 +31675TIP3 H249649 3.698 9.445 3.812 -0.7240 -0.1210 0.6765 +31676TIP3 OH249650 2.872 10.703 3.829 -0.9122 0.3330 0.0724 +31676TIP3 H149651 2.963 10.729 3.843 -0.8815 -0.3340 1.2860 +31676TIP3 H249652 2.841 10.760 3.759 0.7261 -0.0996 -1.0607 +31677TIP3 OH249653 7.009 2.204 19.530 0.0383 0.1477 0.2365 +31677TIP3 H149654 7.026 2.179 19.440 0.5181 -2.6522 1.0232 +31677TIP3 H249655 6.917 2.233 19.530 -0.3277 -0.9327 -0.9339 +31678TIP3 OH249656 2.360 10.203 21.030 -0.4429 -0.3599 -0.2153 +31678TIP3 H149657 2.414 10.150 21.089 1.0128 0.0255 -1.1549 +31678TIP3 H249658 2.316 10.265 21.088 0.3497 -0.4867 0.5464 +31679TIP3 OH249659 3.151 9.063 1.429 0.2936 0.6549 0.1303 +31679TIP3 H149660 3.065 9.102 1.444 -1.2931 -2.3528 -0.3612 +31679TIP3 H249661 3.173 9.086 1.339 -0.4491 0.6830 -0.0442 +31680TIP3 OH249662 4.997 9.740 18.999 -0.1905 -0.2063 0.0809 +31680TIP3 H149663 4.954 9.655 18.998 -1.7746 0.5265 -1.5329 +31680TIP3 H249664 5.018 9.757 18.907 0.9114 0.7588 0.4882 +31681TIP3 OH249665 5.516 10.179 0.069 0.0744 0.3407 0.1150 +31681TIP3 H149666 5.470 10.097 0.083 0.0847 0.2602 -0.3174 +31681TIP3 H249667 5.446 10.245 0.067 -0.0673 0.1754 -0.9133 +31682TIP3 OH249668 -0.012 2.662 20.770 0.0211 0.5569 0.3365 +31682TIP3 H149669 0.079 2.647 20.743 -0.0043 -0.2985 0.6787 +31682TIP3 H249670 -0.035 2.584 20.821 -1.0185 0.6023 -0.0401 +31683TIP3 OH249671 1.990 9.575 1.375 -0.3114 -0.5683 0.1160 +31683TIP3 H149672 1.967 9.639 1.308 1.1765 -0.3353 -0.2132 +31683TIP3 H249673 1.991 9.491 1.328 0.8583 -0.3889 -0.2330 +31684TIP3 OH249674 5.861 8.749 0.296 -0.5533 -0.5039 0.1384 +31684TIP3 H149675 5.777 8.726 0.257 -1.2545 1.4622 0.3618 +31684TIP3 H249676 5.873 8.842 0.274 1.0431 -0.4603 1.0325 +31685TIP3 OH249677 8.997 11.103 1.663 -0.6158 -0.2025 -0.9518 +31685TIP3 H149678 9.011 11.157 1.585 0.6023 0.3597 -0.3641 +31685TIP3 H249679 8.923 11.047 1.640 -0.9888 0.7181 -2.1046 +31686TIP3 OH249680 3.042 3.360 20.071 0.2782 0.3072 0.4020 +31686TIP3 H149681 3.016 3.401 19.989 0.2247 -1.8439 -0.7244 +31686TIP3 H249682 2.959 3.332 20.111 0.2903 1.5139 1.3102 +31687TIP3 OH249683 4.923 0.485 2.214 0.4144 0.1245 -0.2368 +31687TIP3 H149684 4.956 0.400 2.245 0.7401 -0.0440 -1.0125 +31687TIP3 H249685 4.891 0.467 2.126 -0.7036 0.5447 0.0757 +31688TIP3 OH249686 8.690 5.879 2.816 -0.5418 0.3772 0.0242 +31688TIP3 H149687 8.601 5.847 2.804 -0.5208 -0.3562 1.5608 +31688TIP3 H249688 8.733 5.862 2.733 -1.1224 -1.7276 0.0920 +31689TIP3 OH249689 3.259 7.584 3.028 0.3379 -0.8711 0.4033 +31689TIP3 H149690 3.290 7.555 2.942 -2.9184 0.0635 -1.2802 +31689TIP3 H249691 3.322 7.651 3.055 0.0478 0.8763 -2.7040 +31690TIP3 OH249692 11.397 1.781 21.490 -0.0317 -0.0951 0.3750 +31690TIP3 H149693 11.377 1.780 21.397 -0.3988 -0.7683 0.4556 +31690TIP3 H249694 11.316 1.809 21.532 0.4080 1.1403 0.4415 +31691TIP3 OH249695 6.505 1.851 20.350 -0.1858 -0.9345 -0.2153 +31691TIP3 H149696 6.541 1.766 20.325 2.2722 0.4972 -1.9258 +31691TIP3 H249697 6.416 1.851 20.313 0.3926 -2.1325 -1.7254 +31692TIP3 OH249698 3.945 5.934 19.941 -0.1703 -0.4505 -0.2329 +31692TIP3 H149699 3.947 5.961 20.033 2.1992 1.8490 -0.8232 +31692TIP3 H249700 3.867 5.880 19.934 -1.5559 0.8956 2.6936 +31693TIP3 OH249701 9.553 3.616 4.102 0.3786 1.2339 -0.1813 +31693TIP3 H149702 9.645 3.592 4.109 0.9538 2.0226 -3.2893 +31693TIP3 H249703 9.542 3.640 4.010 -2.8189 1.7223 0.2151 +31694TIP3 OH249704 8.268 11.558 1.435 -0.0856 -0.2875 -0.1790 +31694TIP3 H149705 8.198 11.563 1.500 1.0907 1.0278 1.0546 +31694TIP3 H249706 8.304 11.470 1.445 0.7067 0.2143 1.6599 +31695TIP3 OH249707 2.648 10.262 3.279 0.3127 0.7588 -0.2898 +31695TIP3 H149708 2.601 10.341 3.253 0.3530 0.6926 -0.5613 +31695TIP3 H249709 2.626 10.251 3.372 -0.9214 0.2282 -0.6259 +31696TIP3 OH249710 5.419 7.088 0.924 -0.0500 0.5021 -0.1939 +31696TIP3 H149711 5.472 7.029 0.977 -0.1995 -0.1096 -0.7083 +31696TIP3 H249712 5.455 7.079 0.836 -1.3479 -0.3546 -0.6607 +31697TIP3 OH249713 3.705 1.922 20.837 -0.1572 0.2147 -0.3811 +31697TIP3 H149714 3.720 1.957 20.925 -0.7114 -1.7731 0.5611 +31697TIP3 H249715 3.704 1.999 20.781 -1.5954 1.7585 1.6004 +31698TIP3 OH249716 6.857 10.212 20.581 0.2117 0.6268 -0.0440 +31698TIP3 H149717 6.904 10.246 20.657 3.1061 -1.6027 -0.7104 +31698TIP3 H249718 6.920 10.216 20.510 -1.6664 0.4285 -1.8164 +31699TIP3 OH249719 4.052 0.008 1.857 -0.4008 -0.6116 -0.0880 +31699TIP3 H149720 3.987 -0.013 1.790 -1.5653 1.9432 0.1228 +31699TIP3 H249721 4.089 0.092 1.830 0.6530 -0.5737 1.3552 +31700TIP3 OH249722 8.239 5.520 1.259 -0.3167 -0.1858 -0.3648 +31700TIP3 H149723 8.297 5.555 1.192 2.7531 0.7796 2.5372 +31700TIP3 H249724 8.184 5.594 1.285 0.8191 0.4071 0.4290 +31701TIP3 OH249725 3.006 7.264 0.007 0.1858 -0.1263 0.1535 +31701TIP3 H149726 3.055 7.201 -0.045 -0.9921 -0.0482 -1.0974 +31701TIP3 H249727 2.941 7.211 0.054 1.4292 -0.2394 1.8613 +31702TIP3 OH249728 2.804 10.877 3.645 -0.1638 0.5009 -0.1696 +31702TIP3 H149729 2.811 10.872 3.549 -0.0692 0.9658 -0.1892 +31702TIP3 H249730 2.805 10.970 3.664 1.5892 0.4139 0.4018 +31703TIP3 OH249731 0.793 10.574 3.145 -0.1105 -0.2999 0.1197 +31703TIP3 H149732 0.810 10.540 3.233 0.0061 -0.0495 0.1969 +31703TIP3 H249733 0.754 10.660 3.161 0.7094 0.1177 -0.0798 +31704TIP3 OH249734 0.838 3.585 21.919 0.2960 0.3120 -0.2371 +31704TIP3 H149735 0.783 3.623 21.850 0.5949 -0.9447 -1.2134 +31704TIP3 H249736 0.923 3.574 21.877 0.9858 1.1114 0.8893 +31705TIP3 OH249737 7.283 0.904 22.304 -0.0220 -0.0110 1.1553 +31705TIP3 H149738 7.297 0.996 22.325 -0.8301 -0.1657 2.4579 +31705TIP3 H249739 7.222 0.905 22.230 -0.4177 0.4913 1.4857 +31706TIP3 OH249740 4.332 8.405 1.083 -0.5502 -0.5528 0.1022 +31706TIP3 H149741 4.332 8.407 0.987 0.6487 -1.6672 0.0606 +31706TIP3 H249742 4.254 8.455 1.107 -0.9824 -0.4089 -1.4516 +31707TIP3 OH249743 8.867 4.311 1.769 0.7952 0.1415 -0.1965 +31707TIP3 H149744 8.947 4.265 1.744 -0.5818 -1.9403 -1.1148 +31707TIP3 H249745 8.807 4.296 1.695 -2.1075 -2.7474 2.4215 +31708TIP3 OH249746 5.383 10.476 2.640 0.7763 -0.4006 -0.6991 +31708TIP3 H149747 5.304 10.423 2.653 0.2073 0.6461 0.2089 +31708TIP3 H249748 5.414 10.451 2.553 -0.3568 -1.0767 -0.9278 +31709TIP3 OH249749 0.222 7.426 2.718 0.1340 -0.0666 -0.3674 +31709TIP3 H149750 0.172 7.356 2.676 1.6746 -0.9030 -0.9010 +31709TIP3 H249751 0.298 7.439 2.661 1.5728 -0.2762 1.3895 +31710TIP3 OH249752 7.409 7.257 0.216 -0.1366 0.1172 0.0563 +31710TIP3 H149753 7.355 7.325 0.175 -2.4855 -0.8847 1.2711 +31710TIP3 H249754 7.347 7.188 0.238 1.3971 -0.4852 2.9268 +31711TIP3 OH249755 2.493 2.315 1.088 -0.1183 0.2778 -0.1837 +31711TIP3 H149756 2.568 2.370 1.068 -1.2163 2.0700 0.3899 +31711TIP3 H249757 2.506 2.289 1.179 -0.6593 1.4303 0.2415 +31712TIP3 OH249758 9.982 11.442 0.436 -0.4414 0.1176 -0.4542 +31712TIP3 H149759 10.074 11.456 0.455 -0.6679 1.5269 -0.2592 +31712TIP3 H249760 9.949 11.390 0.510 -0.1684 1.0945 0.3834 +31713TIP3 OH249761 4.249 11.066 20.519 0.2815 -0.4942 -0.2993 +31713TIP3 H149762 4.270 10.972 20.524 0.4361 -0.4661 -0.3862 +31713TIP3 H249763 4.328 11.106 20.482 -0.5775 -0.6039 -2.3530 +31714TIP3 OH249764 6.099 1.112 1.444 0.3897 -0.4010 -0.4728 +31714TIP3 H149765 6.009 1.107 1.411 0.7264 0.5190 -1.6042 +31714TIP3 H249766 6.104 1.197 1.487 0.7620 -0.3583 -0.5957 +31715TIP3 OH249767 8.131 10.591 2.688 0.1283 -0.4998 0.0029 +31715TIP3 H149768 8.222 10.597 2.658 -0.6107 1.4794 -2.0641 +31715TIP3 H249769 8.112 10.677 2.725 -1.5053 -0.1569 -1.5303 +31716TIP3 OH249770 7.918 3.017 21.497 0.0975 0.2003 0.3634 +31716TIP3 H149771 7.988 2.953 21.504 0.9102 0.9405 -0.6245 +31716TIP3 H249772 7.940 3.067 21.419 -1.2782 0.7693 0.3134 +31717TIP3 OH249773 9.004 6.059 0.974 0.0261 -0.5683 -0.0798 +31717TIP3 H149774 8.920 6.014 0.969 -0.4999 0.4255 -0.6052 +31717TIP3 H249775 9.012 6.104 0.889 0.5713 0.2105 0.3663 +31718TIP3 OH249776 7.544 6.604 3.237 0.0167 -0.6292 0.2887 +31718TIP3 H149777 7.595 6.547 3.294 0.8312 -0.8851 -0.6621 +31718TIP3 H249778 7.604 6.625 3.165 -1.5158 -1.7631 -1.4042 +31719TIP3 OH249779 4.308 2.588 1.830 0.5811 -0.2633 0.7073 +31719TIP3 H149780 4.270 2.657 1.775 3.5078 -0.3279 -1.6436 +31719TIP3 H249781 4.379 2.632 1.877 1.9378 -1.4126 -0.1815 +31720TIP3 OH249782 11.125 10.776 3.353 -0.3205 0.2456 0.0870 +31720TIP3 H149783 11.142 10.856 3.403 -0.0140 0.2996 -0.1011 +31720TIP3 H249784 11.178 10.785 3.274 0.2942 -0.4676 0.4012 +31721TIP3 OH249785 3.070 2.638 1.534 -0.3037 0.6656 0.4513 +31721TIP3 H149786 3.093 2.647 1.442 -0.6562 -0.3629 0.2544 +31721TIP3 H249787 3.150 2.664 1.581 0.9590 -1.7574 -0.2023 +31722TIP3 OH249788 10.576 7.359 18.844 -0.2182 0.6151 0.1257 +31722TIP3 H149789 10.576 7.266 18.865 0.1822 0.3217 -1.1091 +31722TIP3 H249790 10.492 7.374 18.800 -0.2594 0.8284 0.2757 +31723TIP3 OH249791 1.180 6.667 21.813 -0.2947 -0.1032 0.0510 +31723TIP3 H149792 1.181 6.689 21.720 2.1544 -0.6870 -0.1164 +31723TIP3 H249793 1.238 6.732 21.854 -0.8040 -0.2723 1.0843 +31724TIP3 OH249794 2.165 0.721 3.986 -0.2010 0.4294 0.0248 +31724TIP3 H149795 2.150 0.810 3.954 1.3300 0.3973 -0.8848 +31724TIP3 H249796 2.241 0.730 4.044 -2.0384 0.2352 2.6479 +31725TIP3 OH249797 7.552 1.373 2.152 0.4056 -0.1081 -0.2979 +31725TIP3 H149798 7.457 1.376 2.152 0.3485 -0.8968 -1.8536 +31725TIP3 H249799 7.579 1.445 2.095 0.7251 -0.2537 -0.3352 +31726TIP3 OH249800 9.488 6.930 0.250 0.0341 0.4264 -0.1881 +31726TIP3 H149801 9.570 6.979 0.256 -0.3535 0.9255 2.0208 +31726TIP3 H249802 9.425 6.983 0.300 -0.9876 -1.1699 0.2846 +31727TIP3 OH249803 0.546 10.024 19.187 -0.6686 0.0746 0.2221 +31727TIP3 H149804 0.484 10.089 19.154 -0.4198 0.3861 0.3646 +31727TIP3 H249805 0.530 10.023 19.281 -0.6570 -0.0559 0.2219 +31728TIP3 OH249806 7.013 5.084 0.806 -0.2633 -0.4325 0.2013 +31728TIP3 H149807 7.050 5.103 0.720 -0.2507 1.2874 0.5531 +31728TIP3 H249808 6.968 5.000 0.795 0.0587 -0.4219 -1.3654 +31729TIP3 OH249809 0.527 1.510 1.316 -0.2843 0.2732 -0.5103 +31729TIP3 H149810 0.541 1.453 1.241 -0.8881 -1.2358 0.4835 +31729TIP3 H249811 0.538 1.599 1.281 0.5276 -0.4248 -2.1231 +31730TIP3 OH249812 11.396 7.395 21.947 -0.0580 0.0767 0.2836 +31730TIP3 H149813 11.407 7.346 21.865 -0.3241 0.6102 -0.0769 +31730TIP3 H249814 11.356 7.478 21.920 -0.9188 -0.0769 1.0526 +31731TIP3 OH249815 1.336 0.602 22.049 -0.4591 0.8560 -0.4859 +31731TIP3 H149816 1.258 0.652 22.070 -0.7761 1.1910 -2.3461 +31731TIP3 H249817 1.303 0.525 22.002 0.2721 0.6478 -0.6686 +31732TIP3 OH249818 0.375 4.157 3.446 0.0124 0.0417 -0.4882 +31732TIP3 H149819 0.446 4.097 3.472 -0.6084 -2.6914 -4.2133 +31732TIP3 H249820 0.417 4.218 3.385 -0.2948 0.2926 -0.4502 +31733TIP3 OH249821 8.678 7.069 3.502 0.3517 -0.2252 0.9091 +31733TIP3 H149822 8.756 7.073 3.446 0.2657 1.7775 0.8521 +31733TIP3 H249823 8.612 7.024 3.450 0.7539 0.2008 0.0246 +31734TIP3 OH249824 9.287 5.630 21.867 -0.0590 0.1069 0.4323 +31734TIP3 H149825 9.244 5.545 21.864 -0.8080 0.4316 1.4499 +31734TIP3 H249826 9.312 5.642 21.959 0.6685 0.6793 0.1736 +31735TIP3 OH249827 1.977 0.344 19.817 -0.4207 0.4597 0.4084 +31735TIP3 H149828 1.892 0.371 19.852 -0.2313 -1.7269 2.8652 +31735TIP3 H249829 2.039 0.407 19.854 -0.7413 0.8975 0.2101 +31736TIP3 OH249830 0.097 2.581 21.514 0.5775 -0.8515 0.3149 +31736TIP3 H149831 0.109 2.602 21.421 0.9691 -0.4157 0.4575 +31736TIP3 H249832 0.018 2.528 21.517 -0.1255 0.1467 -0.1343 +31737TIP3 OH249833 9.704 3.721 18.480 0.8216 -0.3745 0.9824 +31737TIP3 H149834 9.628 3.740 18.426 1.1279 2.1538 1.3052 +31737TIP3 H249835 9.677 3.649 18.536 -1.7483 1.0637 1.7709 +31738TIP3 OH249836 3.080 10.930 20.039 -0.5305 -0.2577 -0.3499 +31738TIP3 H149837 3.013 10.878 20.082 -0.3503 -0.2980 -0.1167 +31738TIP3 H249838 3.036 10.969 19.964 -0.9242 0.0338 0.0251 +31739TIP3 OH249839 9.557 10.556 0.743 0.1990 0.4072 -0.4223 +31739TIP3 H149840 9.616 10.617 0.788 0.9826 -0.1404 -0.6791 +31739TIP3 H249841 9.609 10.523 0.669 -0.5404 0.1380 -0.8344 +31740TIP3 OH249842 0.665 10.154 1.904 -0.4259 0.4562 0.7963 +31740TIP3 H149843 0.702 10.090 1.965 -0.2897 1.0875 1.3822 +31740TIP3 H249844 0.590 10.109 1.866 0.5955 -0.6583 -0.0243 +31741TIP3 OH249845 8.191 0.852 1.347 0.2058 0.4778 -0.0310 +31741TIP3 H149846 8.104 0.863 1.386 -0.0120 -2.9475 0.7862 +31741TIP3 H249847 8.184 0.773 1.295 2.7477 0.3263 -0.2705 +31742TIP3 OH249848 2.391 4.177 19.260 -0.0707 0.1029 -0.2326 +31742TIP3 H149849 2.404 4.149 19.170 3.1996 -0.0391 0.1531 +31742TIP3 H249850 2.373 4.271 19.254 -1.6763 -0.2309 -1.0669 +31743TIP3 OH249851 4.407 1.105 0.576 -0.2518 0.3890 0.0890 +31743TIP3 H149852 4.315 1.087 0.560 -0.7717 2.0744 1.0425 +31743TIP3 H249853 4.438 1.028 0.625 -0.6524 -1.0042 -1.7072 +31744TIP3 OH249854 2.677 0.263 2.597 0.2853 0.0320 -0.6442 +31744TIP3 H149855 2.604 0.266 2.535 0.1238 -0.1584 -0.4668 +31744TIP3 H249856 2.723 0.345 2.583 -1.7780 1.6847 1.4370 +31745TIP3 OH249857 4.747 4.869 21.835 -0.4353 0.1468 -0.3522 +31745TIP3 H149858 4.679 4.882 21.901 0.1277 1.5494 -0.0064 +31745TIP3 H249859 4.748 4.775 21.819 0.6153 -0.5656 3.0273 +31746TIP3 OH249860 3.753 5.240 21.690 -0.1542 0.3252 0.2935 +31746TIP3 H149861 3.718 5.219 21.603 1.1675 0.5162 -0.3021 +31746TIP3 H249862 3.680 5.283 21.734 -1.9898 -2.6430 0.4836 +31747TIP3 OH249863 11.531 9.943 2.841 0.0608 -0.1217 -0.0765 +31747TIP3 H149864 11.466 9.927 2.909 -0.2099 -0.5179 -0.4190 +31747TIP3 H249865 11.523 10.036 2.821 0.1425 -0.0063 0.4346 +31748TIP3 OH249866 0.860 5.854 1.357 -0.4240 -0.7038 -0.5859 +31748TIP3 H149867 0.795 5.858 1.427 -0.0454 -1.0303 -0.2137 +31748TIP3 H249868 0.938 5.818 1.398 0.9355 2.2471 -0.3179 +31749TIP3 OH249869 11.343 0.268 0.020 0.2982 0.2550 -0.2425 +31749TIP3 H149870 11.381 0.252 0.106 0.6502 0.7418 -0.3027 +31749TIP3 H249871 11.302 0.185 -0.005 0.3788 0.0521 0.2990 +31750TIP3 OH249872 7.119 7.147 0.197 -0.1221 -0.2290 0.3295 +31750TIP3 H149873 7.085 7.096 0.271 -1.3571 -1.6775 -1.1594 +31750TIP3 H249874 7.156 7.081 0.138 1.4644 0.9584 -0.0805 +31751TIP3 OH249875 7.598 10.561 3.520 0.1522 0.1032 0.0319 +31751TIP3 H149876 7.631 10.544 3.432 -0.0010 0.1150 -0.0289 +31751TIP3 H249877 7.674 10.588 3.570 0.3627 -0.5387 0.0722 +31752TIP3 OH249878 2.179 1.843 19.258 -0.3092 0.0501 -0.2994 +31752TIP3 H149879 2.182 1.785 19.333 -1.8561 0.2197 -0.0885 +31752TIP3 H249880 2.266 1.834 19.218 -0.1621 -1.6027 0.3091 +31753TIP3 OH249881 6.783 8.527 3.625 -0.5381 -0.1631 -0.4983 +31753TIP3 H149882 6.748 8.573 3.550 -0.0604 0.9480 -0.0560 +31753TIP3 H249883 6.863 8.484 3.593 1.2828 2.6340 -0.0358 +31754TIP3 OH249884 10.513 7.738 0.716 0.0811 0.7754 -0.2939 +31754TIP3 H149885 10.584 7.688 0.757 0.1560 0.5999 -0.6288 +31754TIP3 H249886 10.497 7.811 0.775 1.3363 1.4797 -0.7756 +31755TIP3 OH249887 2.628 8.585 2.568 -0.3999 0.2082 0.1396 +31755TIP3 H149888 2.568 8.558 2.637 -1.2611 0.4894 -0.4927 +31755TIP3 H249889 2.678 8.505 2.548 -0.5041 -0.0071 0.7071 +31756TIP3 OH249890 3.928 2.507 2.468 -0.1801 0.0494 -0.0174 +31756TIP3 H149891 3.846 2.517 2.420 -1.4363 0.1936 2.0727 +31756TIP3 H249892 3.993 2.490 2.400 -2.1849 -1.6832 -1.6379 +31757TIP3 OH249893 5.744 1.750 21.353 -0.5022 -0.5662 0.3930 +31757TIP3 H149894 5.783 1.704 21.278 0.9275 0.4112 0.4924 +31757TIP3 H249895 5.729 1.682 21.418 0.5918 -1.0775 0.1426 +31758TIP3 OH249896 11.243 6.693 19.914 0.0808 -0.0767 -0.1810 +31758TIP3 H149897 11.262 6.652 19.830 1.0337 -1.0360 0.4771 +31758TIP3 H249898 11.329 6.708 19.953 -0.3796 -0.7085 1.1191 +31759TIP3 OH249899 2.368 1.427 0.045 0.8054 -0.2355 -0.4164 +31759TIP3 H149900 2.395 1.354 0.101 1.3592 0.2893 0.0099 +31759TIP3 H249901 2.430 1.497 0.064 -0.7682 0.9717 0.5187 +31760TIP3 OH249902 6.324 2.807 20.774 0.6537 0.1202 0.5168 +31760TIP3 H149903 6.331 2.754 20.695 2.8850 -0.4163 1.0110 +31760TIP3 H249904 6.338 2.745 20.846 2.2153 1.1549 1.1544 +31761TIP3 OH249905 4.045 8.923 21.910 0.5424 0.1516 0.0982 +31761TIP3 H149906 4.056 8.890 21.821 -0.0332 2.1202 -0.7582 +31761TIP3 H249907 4.122 8.891 21.957 1.1664 -0.4265 -1.2509 +31762TIP3 OH249908 10.087 2.600 1.648 -0.3267 0.2614 0.2534 +31762TIP3 H149909 10.028 2.572 1.578 0.0871 -0.7031 0.2849 +31762TIP3 H249910 10.060 2.690 1.667 -2.4175 -0.4333 0.9014 +31763TIP3 OH249911 10.253 8.319 0.240 0.5215 1.1995 -0.1921 +31763TIP3 H149912 10.169 8.363 0.227 -0.5991 -0.4740 0.9422 +31763TIP3 H249913 10.236 8.255 0.309 1.9181 -1.2888 -2.0133 +31764TIP3 OH249914 1.130 5.578 3.341 -0.2696 0.0625 -0.6251 +31764TIP3 H149915 1.047 5.546 3.306 -0.5298 -0.2862 0.2805 +31764TIP3 H249916 1.105 5.652 3.397 0.2205 1.1756 -1.8236 +31765TIP3 OH249917 7.926 9.311 20.109 -0.1593 0.0961 0.3589 +31765TIP3 H149918 7.982 9.293 20.034 -0.8094 2.5799 -0.8280 +31765TIP3 H249919 7.852 9.251 20.098 1.0515 -1.5293 0.6382 +31766TIP3 OH249920 7.291 10.602 1.077 0.0518 -0.1585 -0.2267 +31766TIP3 H149921 7.323 10.674 1.131 0.1693 -0.4989 0.1670 +31766TIP3 H249922 7.273 10.531 1.139 -0.7368 -0.2372 -0.5264 +31767TIP3 OH249923 2.739 9.841 2.923 0.3180 0.1672 0.2451 +31767TIP3 H149924 2.677 9.895 2.876 -0.0669 -0.7320 -0.2923 +31767TIP3 H249925 2.759 9.891 3.003 -0.4465 0.8314 0.0254 +31768TIP3 OH249926 2.984 6.581 19.945 -0.3599 -0.0348 0.1489 +31768TIP3 H149927 2.978 6.485 19.944 0.2131 -0.0801 0.5494 +31768TIP3 H249928 3.069 6.600 19.906 -0.1839 0.2760 0.6748 +31769TIP3 OH249929 2.722 1.573 20.577 -0.1828 0.4997 0.1303 +31769TIP3 H149930 2.724 1.563 20.481 -1.1361 0.9675 0.0421 +31769TIP3 H249931 2.634 1.543 20.601 0.5897 -1.1049 1.0552 +31770TIP3 OH249932 9.679 10.692 21.465 0.3695 0.1594 -0.2080 +31770TIP3 H149933 9.592 10.707 21.428 0.3066 0.8143 0.2004 +31770TIP3 H249934 9.739 10.710 21.393 0.1567 -0.7703 -0.6351 +31771TIP3 OH249935 5.542 10.399 2.411 0.9715 -1.0448 -0.5188 +31771TIP3 H149936 5.633 10.400 2.441 1.1311 -0.2202 -0.9759 +31771TIP3 H249937 5.529 10.487 2.374 -0.6001 -0.4549 1.3166 +31772TIP3 OH249938 2.593 10.460 0.760 0.4181 -0.1046 0.0252 +31772TIP3 H149939 2.653 10.391 0.786 0.8440 -0.3421 -1.4688 +31772TIP3 H249940 2.647 10.539 0.758 0.4455 -0.1293 -0.3147 +31773TIP3 OH249941 9.851 3.436 0.788 0.4801 -0.1068 -0.7432 +31773TIP3 H149942 9.815 3.456 0.702 0.0437 -2.6168 -1.2330 +31773TIP3 H249943 9.945 3.429 0.774 0.4738 0.0880 -0.8805 +31774TIP3 OH249944 5.212 2.197 4.378 -0.1171 -0.1017 0.3045 +31774TIP3 H149945 5.228 2.107 4.406 -0.7149 -0.5962 -0.8852 +31774TIP3 H249946 5.246 2.251 4.450 0.7040 -1.2522 0.8047 +31775TIP3 OH249947 9.531 5.476 1.448 0.2292 0.0051 -0.2928 +31775TIP3 H149948 9.608 5.454 1.501 0.0607 -0.1403 -0.1106 +31775TIP3 H249949 9.466 5.410 1.470 -0.2470 0.6206 0.1944 +31776TIP3 OH249950 0.250 6.449 20.734 0.2687 0.3469 -0.5087 +31776TIP3 H149951 0.265 6.544 20.729 -1.4780 0.6701 -0.0554 +31776TIP3 H249952 0.155 6.439 20.729 0.2553 -1.2316 1.6770 +31777TIP3 OH249953 0.099 0.379 0.416 -0.0291 -0.6027 0.3480 +31777TIP3 H149954 0.098 0.332 0.332 0.4247 0.0254 -0.0177 +31777TIP3 H249955 0.074 0.313 0.481 0.2672 -1.2619 -0.1970 +31778TIP3 OH249956 5.089 4.297 1.490 -0.2918 0.2081 0.1123 +31778TIP3 H149957 5.081 4.208 1.456 -2.7354 0.3536 0.1413 +31778TIP3 H249958 5.054 4.292 1.579 -0.7496 1.2392 0.0063 +31779TIP3 OH249959 11.576 10.148 20.634 0.2977 0.6032 0.2065 +31779TIP3 H149960 11.548 10.082 20.698 -0.4416 -1.2230 -1.8433 +31779TIP3 H249961 11.495 10.176 20.592 0.8250 1.2267 -0.4233 +31780TIP3 OH249962 5.291 7.234 21.576 0.2522 0.3230 -0.1688 +31780TIP3 H149963 5.202 7.201 21.559 0.4249 -0.0976 -0.2803 +31780TIP3 H249964 5.297 7.315 21.526 -0.8396 1.5841 1.6124 +31781TIP3 OH249965 1.974 2.292 19.489 0.1970 0.0550 0.1163 +31781TIP3 H149966 2.018 2.268 19.571 -2.0641 0.1362 1.4342 +31781TIP3 H249967 1.890 2.247 19.493 0.0988 -0.1485 -2.3302 +31782TIP3 OH249968 2.072 3.074 0.813 0.9050 0.1244 0.7280 +31782TIP3 H149969 2.049 3.164 0.835 0.5050 0.1462 0.2270 +31782TIP3 H249970 2.073 3.028 0.898 1.7787 0.7372 1.0660 +31783TIP3 OH249971 0.269 4.864 20.719 0.3518 -0.5646 -0.1312 +31783TIP3 H149972 0.239 4.937 20.665 -0.1409 -0.2714 0.5213 +31783TIP3 H249973 0.351 4.836 20.677 2.9471 3.1043 1.8264 +31784TIP3 OH249974 1.634 0.239 21.153 -0.3484 0.3795 0.1805 +31784TIP3 H149975 1.688 0.239 21.074 0.3409 -1.4776 0.5900 +31784TIP3 H249976 1.568 0.306 21.137 1.2262 1.7359 -0.9374 +31785TIP3 OH249977 8.187 10.106 1.874 0.5770 -0.0421 -0.7172 +31785TIP3 H149978 8.262 10.100 1.814 2.0509 -0.1863 1.0395 +31785TIP3 H249979 8.133 10.031 1.851 1.4142 -0.4412 -1.4703 +31786TIP3 OH249980 7.011 1.857 21.609 -0.3864 0.2226 0.1955 +31786TIP3 H149981 7.063 1.779 21.630 2.2108 1.9365 0.6385 +31786TIP3 H249982 7.053 1.893 21.530 -0.4277 2.0294 0.9434 +31787TIP3 OH249983 8.882 5.833 2.574 -0.1243 -0.7000 0.1039 +31787TIP3 H149984 8.971 5.863 2.592 -0.4071 1.1850 -1.3380 +31787TIP3 H249985 8.893 5.761 2.513 0.4144 0.5867 -1.3932 +31788TIP3 OH249986 5.430 1.023 0.716 0.4217 -0.5964 -0.5681 +31788TIP3 H149987 5.365 1.041 0.784 0.6268 -0.6460 -0.3532 +31788TIP3 H249988 5.459 0.933 0.734 0.6836 -0.5099 -0.5429 +31789TIP3 OH249989 11.320 7.004 2.967 -0.3180 0.0879 0.4470 +31789TIP3 H149990 11.404 7.047 2.984 -0.3710 0.1704 0.4996 +31789TIP3 H249991 11.263 7.032 3.039 -0.7085 0.8893 -0.1470 +31790TIP3 OH249992 7.582 1.756 0.084 0.3393 -0.0187 -0.6228 +31790TIP3 H149993 7.581 1.737 0.178 2.5747 1.5370 -0.2113 +31790TIP3 H249994 7.569 1.851 0.079 1.9599 0.1859 -1.7254 +31791TIP3 OH249995 11.504 7.563 0.403 -0.4507 -0.1466 0.8014 +31791TIP3 H149996 11.442 7.527 0.339 -0.2602 2.2068 -0.8346 +31791TIP3 H249997 11.555 7.487 0.431 -1.5816 -1.5357 -0.6722 +31792TIP3 OH249998 8.954 4.439 0.267 -0.0805 0.4380 -0.2977 +31792TIP3 H149999 8.904 4.403 0.340 -0.0872 1.0179 -0.0082 +31792TIP3 H250000 8.935 4.382 0.193 -1.3760 0.7961 -0.2598 +31793TIP3 OH250001 3.228 10.093 1.447 -0.4959 0.5126 -0.7082 +31793TIP3 H150002 3.249 10.044 1.368 1.4729 -0.6208 0.4270 +31793TIP3 H250003 3.187 10.029 1.505 1.8316 0.1512 0.6770 +31794TIP3 OH250004 10.130 2.077 4.038 0.0543 0.1853 0.4508 +31794TIP3 H150005 10.174 2.123 3.966 1.2650 -0.8926 0.4612 +31794TIP3 H250006 10.078 2.144 4.081 -1.4035 0.6940 -1.9354 +31795TIP3 OH250007 0.806 6.588 2.098 -0.1969 -0.0837 0.1581 +31795TIP3 H150008 0.745 6.603 2.025 1.4668 -0.9730 -1.5100 +31795TIP3 H250009 0.871 6.527 2.062 0.2903 -1.1308 2.6521 +31796TIP3 OH250010 0.881 8.213 1.903 0.2905 0.6935 -0.3978 +31796TIP3 H150011 0.910 8.122 1.895 -1.8877 0.0224 -1.2811 +31796TIP3 H250012 0.886 8.231 1.997 -0.7076 -0.8665 -0.0135 +31797TIP3 OH250013 11.374 11.424 0.955 -0.9211 0.3376 0.6996 +31797TIP3 H150014 11.422 11.407 0.874 0.3456 1.5099 1.1748 +31797TIP3 H250015 11.427 11.384 1.024 -1.7114 -0.1823 1.0235 +31798TIP3 OH250016 1.618 8.388 1.499 0.2824 -0.7983 0.2753 +31798TIP3 H150017 1.554 8.317 1.503 0.8836 -1.3868 -0.2516 +31798TIP3 H250018 1.572 8.465 1.532 -0.3407 -1.4664 1.0062 +31799TIP3 OH250019 1.178 1.405 3.675 -0.3754 -0.6310 0.4617 +31799TIP3 H150020 1.121 1.402 3.751 -1.4184 -0.7965 -0.2954 +31799TIP3 H250021 1.257 1.448 3.705 -1.1957 0.2898 1.3711 +31800TIP3 OH250022 1.957 6.153 0.991 -0.6541 -0.1887 -0.0376 +31800TIP3 H150023 1.944 6.059 0.991 -2.2843 0.0120 -0.3087 +31800TIP3 H250024 1.987 6.173 1.079 0.0733 -0.9897 -0.0892 +31801TIP3 OH250025 7.019 6.441 21.263 0.3564 0.3103 -0.4389 +31801TIP3 H150026 7.041 6.365 21.210 -0.0688 1.6817 -2.7264 +31801TIP3 H250027 7.032 6.412 21.353 0.8441 -2.2317 -1.2461 +31802TIP3 OH250028 9.998 4.510 22.432 0.0286 -0.2183 0.7433 +31802TIP3 H150029 10.080 4.542 22.469 0.0626 -0.4781 0.8926 +31802TIP3 H250030 9.979 4.570 22.359 0.4264 -0.2422 0.6182 +31803TIP3 OH250031 11.030 0.120 21.651 -0.0942 -0.1717 -0.1053 +31803TIP3 H150032 10.953 0.064 21.645 1.6656 -2.6884 -0.6809 +31803TIP3 H250033 11.054 0.118 21.744 -0.3473 0.0624 -0.0360 +31804TIP3 OH250034 7.026 5.307 0.249 0.1234 -0.6375 0.3545 +31804TIP3 H150035 7.016 5.396 0.216 -2.0110 -1.0955 -0.3591 +31804TIP3 H250036 6.947 5.291 0.300 1.0660 -1.7002 1.5603 +31805TIP3 OH250037 7.320 5.324 19.727 -0.6277 -0.1514 -0.0576 +31805TIP3 H150038 7.403 5.277 19.737 -0.2124 0.8505 1.7083 +31805TIP3 H250039 7.266 5.292 19.799 -0.7899 1.0706 0.3969 +31806TIP3 OH250040 0.935 7.275 3.484 0.3146 -0.0857 -0.0922 +31806TIP3 H150041 0.922 7.229 3.401 -1.4564 1.2488 -0.6283 +31806TIP3 H250042 0.926 7.207 3.550 0.4141 -0.9473 -0.9323 +31807TIP3 OH250043 9.541 4.551 22.358 -0.3092 -0.0600 -0.1305 +31807TIP3 H150044 9.456 4.590 22.378 0.5118 0.8902 1.7865 +31807TIP3 H250045 9.589 4.620 22.312 -0.0820 -0.0610 0.1007 +31808TIP3 OH250046 3.693 9.473 19.026 0.5180 0.4051 -0.1629 +31808TIP3 H150047 3.617 9.525 19.000 -0.2969 0.1859 1.6618 +31808TIP3 H250048 3.656 9.399 19.073 1.7469 -1.0856 -1.4354 +31809TIP3 OH250049 2.646 8.978 19.015 -0.2404 0.0772 -0.0298 +31809TIP3 H150050 2.718 9.026 18.973 -0.1655 -0.8319 -1.0039 +31809TIP3 H250051 2.572 8.991 18.956 -0.2977 -0.7332 -0.1427 +31810TIP3 OH250052 5.453 9.056 19.573 0.4167 -0.4339 0.3204 +31810TIP3 H150053 5.389 8.999 19.530 0.0529 0.4022 -0.2644 +31810TIP3 H250054 5.402 9.131 19.603 0.9508 -0.2522 0.7826 +31811TIP3 OH250055 1.701 10.864 1.282 -0.5415 -0.9984 0.3663 +31811TIP3 H150056 1.721 10.798 1.215 0.7855 -0.6793 0.4069 +31811TIP3 H250057 1.656 10.934 1.234 -2.2026 -2.0164 0.3757 +31812TIP3 OH250058 9.452 4.873 22.165 0.0839 0.3281 0.0216 +31812TIP3 H150059 9.461 4.832 22.079 -0.2528 0.4369 -0.0646 +31812TIP3 H250060 9.533 4.850 22.211 0.2423 0.2269 -0.3052 +31813TIP3 OH250061 7.616 5.832 19.021 -0.0141 0.3960 -0.3109 +31813TIP3 H150062 7.711 5.819 19.022 0.2208 1.8036 -1.7150 +31813TIP3 H250063 7.587 5.799 19.107 1.5399 -1.2940 -0.3572 +31814TIP3 OH250064 5.691 3.729 1.130 0.2319 0.3931 -0.4622 +31814TIP3 H150065 5.649 3.649 1.097 -0.5226 0.6321 -0.1126 +31814TIP3 H250066 5.642 3.800 1.089 -0.6089 0.6906 0.9888 +31815TIP3 OH250067 2.883 4.434 3.555 0.1031 -0.5651 -0.1042 +31815TIP3 H150068 2.807 4.464 3.505 -0.3649 -0.1922 0.7988 +31815TIP3 H250069 2.850 4.363 3.610 -0.5785 1.8532 2.9322 +31816TIP3 OH250070 2.457 9.406 0.876 0.6765 -0.0586 -0.4305 +31816TIP3 H150071 2.469 9.394 0.782 -1.1478 -0.1142 -0.6894 +31816TIP3 H250072 2.403 9.484 0.884 1.0472 0.1087 0.5970 +31817TIP3 OH250073 1.306 6.049 1.089 0.1271 0.4635 -0.1275 +31817TIP3 H150074 1.381 5.994 1.065 0.0044 0.5879 -0.8138 +31817TIP3 H250075 1.273 6.010 1.170 -0.3096 -0.8431 -0.9114 +31818TIP3 OH250076 9.673 3.122 0.320 -0.1206 0.1231 0.1283 +31818TIP3 H150077 9.649 3.033 0.297 -0.2485 -0.0059 0.7358 +31818TIP3 H250078 9.682 3.168 0.236 1.2571 -0.7948 -0.2522 +31819TIP3 OH250079 5.437 0.634 0.107 0.2806 0.0951 0.3478 +31819TIP3 H150080 5.429 0.701 0.040 1.1769 -0.7641 -0.6459 +31819TIP3 H250081 5.530 0.612 0.109 0.0952 -0.7053 1.0720 +31820TIP3 OH250082 10.971 2.473 20.210 -0.0680 -0.1182 -0.2703 +31820TIP3 H150083 10.957 2.408 20.141 -0.8484 0.4099 -0.6254 +31820TIP3 H250084 10.902 2.538 20.196 0.7921 0.8725 -0.0146 +31821TIP3 OH250085 5.281 8.202 19.633 -0.0174 0.3417 -0.0260 +31821TIP3 H150086 5.324 8.247 19.560 -1.0597 0.4454 -0.5957 +31821TIP3 H250087 5.348 8.197 19.701 0.8591 0.5798 -0.8532 +31822TIP3 OH250088 5.979 2.703 0.629 0.4537 0.3999 0.3680 +31822TIP3 H150089 6.011 2.650 0.556 1.0220 0.5338 0.5133 +31822TIP3 H250090 5.893 2.734 0.601 0.3843 -0.0942 0.0290 +31823TIP3 OH250091 1.914 11.075 2.944 0.7756 0.1567 0.0687 +31823TIP3 H150092 1.847 11.097 3.008 0.4214 0.4780 -0.4018 +31823TIP3 H250093 1.871 11.010 2.887 1.7925 -1.8328 1.4267 +31824TIP3 OH250094 6.685 3.361 20.327 0.0808 -0.5559 0.0890 +31824TIP3 H150095 6.628 3.434 20.351 0.4173 -0.4626 0.6325 +31824TIP3 H250096 6.659 3.338 20.238 0.2549 0.4901 -0.2453 +31825TIP3 OH250097 9.964 2.475 3.160 0.2660 0.5244 -0.0750 +31825TIP3 H150098 9.907 2.398 3.161 -2.1669 2.1310 -2.0462 +31825TIP3 H250099 10.051 2.441 3.180 -0.7153 -2.6857 -0.7106 +31826TIP3 OH250100 11.044 11.504 20.124 -0.0609 -0.2119 -0.7214 +31826TIP3 H150101 11.009 11.446 20.192 -2.9686 2.3467 0.2151 +31826TIP3 H250102 11.118 11.548 20.166 0.7688 -1.5551 -0.7015 +31827TIP3 OH250103 3.309 5.371 22.012 0.4865 0.4941 -0.2521 +31827TIP3 H150104 3.249 5.364 21.938 1.6318 0.2415 -1.1792 +31827TIP3 H250105 3.335 5.280 22.030 3.3018 0.7925 -2.1814 +31828TIP3 OH250106 2.395 3.038 21.888 -0.1146 -0.2189 0.3144 +31828TIP3 H150107 2.468 3.099 21.890 -0.6113 0.3562 1.4119 +31828TIP3 H250108 2.379 3.022 21.794 0.7695 0.4084 0.0493 +31829TIP3 OH250109 5.518 5.704 1.528 0.1893 0.1323 0.2298 +31829TIP3 H150110 5.439 5.702 1.474 -0.4703 -0.3896 1.1874 +31829TIP3 H250111 5.590 5.692 1.465 -0.6364 -2.0041 -0.3764 +31830TIP3 OH250112 0.976 4.284 22.298 -0.7245 -0.0765 -0.0739 +31830TIP3 H150113 0.899 4.339 22.308 0.4597 1.5688 0.6062 +31830TIP3 H250114 0.950 4.216 22.237 -2.0384 1.7423 -1.6583 +31831TIP3 OH250115 8.926 3.595 0.783 0.6138 -0.4413 0.0145 +31831TIP3 H150116 8.962 3.683 0.778 0.7967 -0.5415 -0.4979 +31831TIP3 H250117 8.998 3.538 0.755 0.2109 -0.6781 -0.5723 +31832TIP3 OH250118 8.218 3.096 22.271 -0.1468 0.2102 -0.6677 +31832TIP3 H150119 8.137 3.120 22.226 -0.1110 1.1359 -0.2530 +31832TIP3 H250120 8.282 3.159 22.240 0.5878 -0.8923 -1.4618 +31833TIP3 OH250121 7.711 5.961 20.986 0.2743 -0.6057 -0.1396 +31833TIP3 H150122 7.782 5.908 20.950 1.0259 -1.1199 1.9938 +31833TIP3 H250123 7.755 6.024 21.044 -0.8647 0.3943 -0.3198 +31834TIP3 OH250124 5.739 5.272 0.146 0.3652 0.0139 0.0555 +31834TIP3 H150125 5.695 5.274 0.231 -0.1880 -0.1383 -0.2258 +31834TIP3 H250126 5.826 5.235 0.165 -0.4531 -1.9081 0.2465 +31835TIP3 OH250127 10.746 8.199 1.032 0.0500 -0.1779 -0.3111 +31835TIP3 H150128 10.753 8.295 1.024 -0.4166 -0.0099 1.1311 +31835TIP3 H250129 10.652 8.182 1.029 0.1655 -0.7661 -2.0006 +31836TIP3 OH250130 9.018 9.116 1.408 0.0941 -0.2295 -0.3476 +31836TIP3 H150131 8.978 9.137 1.323 -2.0256 -1.0115 0.4024 +31836TIP3 H250132 8.947 9.129 1.471 1.5878 0.1619 1.3004 +31837TIP3 OH250133 0.867 6.912 20.689 -0.2678 0.1183 0.6804 +31837TIP3 H150134 0.791 6.856 20.676 2.2180 -3.4825 0.2166 +31837TIP3 H250135 0.897 6.934 20.601 0.6292 -0.6460 0.7763 +31838TIP3 OH250136 6.510 9.899 1.598 -0.8353 0.0270 0.4747 +31838TIP3 H150137 6.552 9.972 1.551 1.3726 -1.2258 0.3452 +31838TIP3 H250138 6.548 9.902 1.686 -1.7806 -0.1637 0.9054 +31839TIP3 OH250139 11.002 9.765 3.004 -0.2786 -0.2501 -0.0910 +31839TIP3 H150140 11.022 9.858 2.992 -1.6465 0.0723 -0.0037 +31839TIP3 H250141 10.929 9.749 2.945 -0.2299 -1.2061 0.1049 +31840TIP3 OH250142 11.435 11.260 -0.007 -0.2575 0.0374 -0.2784 +31840TIP3 H150143 11.415 11.312 0.071 0.8638 -0.4747 0.3805 +31840TIP3 H250144 11.401 11.173 0.012 -0.7816 0.1304 -0.7498 +31841TIP3 OH250145 4.426 9.216 20.771 -0.2981 0.2317 -0.2088 +31841TIP3 H150146 4.371 9.223 20.849 0.3674 -0.5714 0.3593 +31841TIP3 H250147 4.511 9.250 20.799 -0.0098 -0.2133 -0.5269 +31842TIP3 OH250148 2.127 10.204 21.496 0.3392 0.1169 0.1097 +31842TIP3 H150149 2.103 10.129 21.441 -2.2912 0.4563 0.6458 +31842TIP3 H250150 2.189 10.168 21.559 0.7747 -1.0902 -0.9572 +31843TIP3 OH250151 2.915 8.450 1.818 -0.0457 0.7086 -0.2025 +31843TIP3 H150152 2.910 8.491 1.905 -1.7507 1.0524 -0.4235 +31843TIP3 H250153 2.826 8.419 1.801 0.2781 0.5762 -1.7972 +31844TIP3 OH250154 6.974 1.406 0.069 -0.0092 0.1603 0.0506 +31844TIP3 H150155 7.068 1.401 0.085 0.5497 0.7609 -2.5593 +31844TIP3 H250156 6.961 1.365 -0.016 -2.3520 -1.1391 0.9378 +31845TIP3 OH250157 1.722 5.510 0.759 0.0947 -0.4188 0.2407 +31845TIP3 H150158 1.810 5.526 0.724 0.1164 0.1306 0.5400 +31845TIP3 H250159 1.711 5.577 0.826 -0.2032 -1.0581 0.8368 +31846TIP3 OH250160 2.097 2.853 20.419 0.1467 -0.2241 -0.4610 +31846TIP3 H150161 2.135 2.939 20.436 -0.2157 -0.2920 0.8367 +31846TIP3 H250162 2.149 2.793 20.474 -0.3699 -0.6444 -0.4275 +31847TIP3 OH250163 8.697 2.542 0.241 -0.3587 -0.1820 0.5917 +31847TIP3 H150164 8.753 2.619 0.247 0.2045 -0.6367 1.5209 +31847TIP3 H250165 8.708 2.510 0.152 -0.2307 0.5412 0.3459 +31848TIP3 OH250166 3.814 9.625 22.284 0.1490 0.3845 0.7601 +31848TIP3 H150167 3.893 9.619 22.336 -0.3182 3.5189 2.0586 +31848TIP3 H250168 3.844 9.654 22.197 0.5744 -0.8653 0.4670 +31849TIP3 OH250169 3.638 2.243 1.406 0.3512 -0.4318 0.0783 +31849TIP3 H150170 3.560 2.195 1.431 -0.0801 0.3098 0.1995 +31849TIP3 H250171 3.636 2.247 1.311 0.1811 -0.3242 0.0862 +31850TIP3 OH250172 10.999 3.552 21.212 0.0114 0.3296 0.0065 +31850TIP3 H150173 11.090 3.541 21.183 -0.4426 -0.2711 -1.2877 +31850TIP3 H250174 10.976 3.468 21.252 0.2470 0.7326 0.9973 +31851TIP3 OH250175 3.620 10.633 1.789 -0.3810 0.1070 0.2852 +31851TIP3 H150176 3.673 10.555 1.771 -1.5996 -0.7140 0.1580 +31851TIP3 H250177 3.548 10.629 1.726 -0.9929 0.8133 0.9142 +31852TIP3 OH250178 10.277 5.386 1.503 -0.0540 -0.4318 0.8837 +31852TIP3 H150179 10.279 5.481 1.514 1.6457 -0.3841 0.3827 +31852TIP3 H250180 10.353 5.366 1.447 -1.1149 -1.9528 -0.1038 +31853TIP3 OH250181 4.592 10.613 1.251 -0.1661 -0.2423 -0.3563 +31853TIP3 H150182 4.598 10.676 1.323 -0.4855 -0.7215 0.0974 +31853TIP3 H250183 4.600 10.666 1.172 -1.5755 0.5157 -0.0183 +31854TIP3 OH250184 1.938 8.077 19.574 0.2175 -0.2138 -0.1824 +31854TIP3 H150185 2.029 8.107 19.574 0.4335 -0.8699 -0.3327 +31854TIP3 H250186 1.943 7.983 19.590 -0.5483 0.0687 2.1904 +31855TIP3 OH250187 8.472 10.708 1.164 -0.3593 -0.4594 -0.4018 +31855TIP3 H150188 8.501 10.799 1.166 1.5842 -1.0406 -0.3220 +31855TIP3 H250189 8.550 10.658 1.140 -0.6186 -2.4038 2.2920 +31856TIP3 OH250190 3.976 10.229 0.257 0.0936 -0.7798 -0.1703 +31856TIP3 H150191 3.899 10.184 0.293 0.3780 -1.7461 -0.7408 +31856TIP3 H250192 3.956 10.322 0.268 -0.3782 -1.0293 1.3122 +31857TIP3 OH250193 6.620 9.836 20.584 0.1545 -0.1218 0.5295 +31857TIP3 H150194 6.693 9.846 20.645 -0.3077 2.2843 0.7810 +31857TIP3 H250195 6.617 9.919 20.536 -0.2710 -1.4632 -1.9380 +31858TIP3 OH250196 4.512 9.662 20.341 0.2753 0.0207 -0.5732 +31858TIP3 H150197 4.565 9.626 20.412 -1.2900 -0.2344 0.5111 +31858TIP3 H250198 4.427 9.620 20.350 -0.3680 0.9732 -1.7909 +31859TIP3 OH250199 11.076 6.019 1.343 0.3340 0.0402 -0.2346 +31859TIP3 H150200 11.150 6.055 1.295 -0.2269 -0.6121 -1.6315 +31859TIP3 H250201 11.071 5.928 1.316 0.8021 -0.7377 2.0982 +31860TIP3 OH250202 4.654 6.679 21.971 0.7423 0.0165 -0.1586 +31860TIP3 H150203 4.698 6.614 21.918 0.1131 -0.4143 -0.1589 +31860TIP3 H250204 4.605 6.629 22.036 -1.8856 0.3244 -1.7798 +31861TIP3 OH250205 2.494 6.209 2.798 -0.1603 0.1848 -0.3588 +31861TIP3 H150206 2.475 6.291 2.754 -0.1541 1.2643 1.5235 +31861TIP3 H250207 2.566 6.171 2.748 1.4901 2.5336 0.0647 +31862TIP3 OH250208 3.472 9.933 19.771 -0.0236 0.3665 0.3098 +31862TIP3 H150209 3.495 9.927 19.863 -0.8229 2.4533 0.7254 +31862TIP3 H250210 3.509 10.017 19.743 0.7005 -0.4958 -1.4491 +31863TIP3 OH250211 7.211 0.607 1.844 -0.2879 -0.0151 0.4608 +31863TIP3 H150212 7.134 0.595 1.900 -2.2080 0.8609 -1.8488 +31863TIP3 H250213 7.202 0.542 1.775 1.1352 0.0413 0.1851 +31864TIP3 OH250214 5.899 1.764 22.262 -0.1751 0.3961 0.1872 +31864TIP3 H150215 5.965 1.800 22.320 -0.5680 2.0768 -0.3678 +31864TIP3 H250216 5.823 1.747 22.318 0.2381 -0.2028 0.5701 +31865TIP3 OH250217 9.846 4.018 21.444 0.1041 -0.3030 -0.3243 +31865TIP3 H150218 9.893 3.991 21.523 1.5688 0.0164 -1.0356 +31865TIP3 H250219 9.795 4.094 21.472 -0.1372 -0.7625 0.5239 +31866TIP3 OH250220 10.891 3.105 3.201 -0.0099 0.2164 -0.0509 +31866TIP3 H150221 10.875 3.055 3.281 0.5715 2.1485 1.3591 +31866TIP3 H250222 10.815 3.087 3.146 -1.3704 0.2815 1.7184 +31867TIP3 OH250223 11.340 9.624 0.236 0.3168 0.3259 0.0806 +31867TIP3 H150224 11.265 9.614 0.296 -0.6863 2.7712 -0.6289 +31867TIP3 H250225 11.417 9.618 0.292 -0.5089 0.0076 1.2092 +31868TIP3 OH250226 11.408 0.267 22.153 -0.2733 -0.1086 -0.3924 +31868TIP3 H150227 11.378 0.329 22.220 0.1759 0.2160 -0.4930 +31868TIP3 H250228 11.391 0.311 22.070 -1.9997 -1.0050 -0.5800 +31869TIP3 OH250229 8.913 7.331 1.562 0.3608 0.3825 0.3928 +31869TIP3 H150230 8.907 7.384 1.642 2.1377 -0.3564 1.0809 +31869TIP3 H250231 8.849 7.261 1.575 -3.0850 2.9537 -1.1594 +31870TIP3 OH250232 8.446 10.374 0.518 -0.2338 -0.2085 0.0649 +31870TIP3 H150233 8.475 10.346 0.604 0.3988 -0.0626 -0.1008 +31870TIP3 H250234 8.382 10.443 0.536 0.7484 0.6395 0.4072 +31871TIP3 OH250235 7.435 6.711 0.890 0.1326 0.2411 -0.0526 +31871TIP3 H150236 7.365 6.688 0.829 -0.0129 -1.9066 0.8348 +31871TIP3 H250237 7.399 6.691 0.977 1.7577 -0.7706 0.4300 +31872TIP3 OH250238 4.914 1.717 1.679 -0.4925 0.1616 0.5638 +31872TIP3 H150239 4.989 1.658 1.670 -0.5621 0.2030 -0.4347 +31872TIP3 H250240 4.905 1.731 1.773 1.1859 0.7030 0.6831 +31873TIP3 OH250241 0.991 1.424 0.772 0.0926 0.3748 -0.1960 +31873TIP3 H150242 0.917 1.410 0.832 -0.5239 0.7144 -0.8576 +31873TIP3 H250243 0.972 1.508 0.731 0.9190 0.5220 -0.2888 +31874TIP3 OH250244 9.070 10.887 0.895 -0.4027 -0.3081 0.8325 +31874TIP3 H150245 9.131 10.952 0.862 0.5055 -0.9996 1.1072 +31874TIP3 H250246 9.003 10.878 0.827 1.2210 -1.4487 -0.6879 +31875TIP3 OH250247 4.323 5.939 0.511 0.3424 -0.4804 0.4941 +31875TIP3 H150248 4.391 5.883 0.549 0.2949 0.2650 1.7295 +31875TIP3 H250249 4.340 6.026 0.548 -1.9224 -0.4866 1.7503 +31876TIP3 OH250250 7.506 6.653 22.543 0.1579 -0.1451 -0.3517 +31876TIP3 H150251 7.588 6.604 22.549 -0.5534 -1.2377 0.6420 +31876TIP3 H250252 7.468 6.626 22.459 0.0253 -0.8938 -0.0532 +31877TIP3 OH250253 6.103 1.746 1.930 0.2212 0.0173 -0.2291 +31877TIP3 H150254 6.035 1.790 1.982 0.7010 1.3976 -0.7489 +31877TIP3 H250255 6.149 1.692 1.994 -0.3589 0.2816 0.4318 +31878TIP3 OH250256 9.769 5.493 1.580 -0.2150 -0.0319 -0.1502 +31878TIP3 H150257 9.851 5.541 1.595 1.2891 -2.1548 -1.0966 +31878TIP3 H250258 9.782 5.449 1.497 -0.7598 -3.3833 1.3796 +31879TIP3 OH250259 8.639 6.688 0.203 -0.1592 -0.3318 -0.3377 +31879TIP3 H150260 8.607 6.740 0.130 1.9284 2.7911 0.7919 +31879TIP3 H250261 8.704 6.629 0.164 1.1296 1.4772 -1.0764 +31880TIP3 OH250262 0.605 8.431 1.902 0.3353 -0.3267 -0.7885 +31880TIP3 H150263 0.597 8.416 1.808 0.4599 2.5374 -1.3178 +31880TIP3 H250264 0.692 8.470 1.913 0.5994 -1.2271 0.6555 +31881TIP3 OH250265 7.185 4.424 22.421 0.0071 0.0785 -0.1397 +31881TIP3 H150266 7.096 4.432 22.387 0.1526 0.5829 -0.4065 +31881TIP3 H250267 7.221 4.512 22.417 -0.5708 0.5829 3.1203 +31882TIP3 OH250268 6.012 11.037 0.092 -0.4914 -0.1300 0.0222 +31882TIP3 H150269 6.043 10.947 0.080 -1.2665 -0.3516 -0.4085 +31882TIP3 H250270 5.916 11.029 0.097 -0.7573 0.8611 -2.1927 +31883TIP3 OH250271 7.971 9.047 2.170 -0.3535 -0.1284 0.1281 +31883TIP3 H150272 8.034 9.068 2.102 0.8393 -0.7483 0.9984 +31883TIP3 H250273 7.986 9.112 2.238 -0.6140 -0.3046 0.3574 +31884TIP3 OH250274 4.431 1.142 1.598 -0.3364 0.2002 -0.5560 +31884TIP3 H150275 4.447 1.173 1.687 0.2213 -0.2746 -0.4804 +31884TIP3 H250276 4.373 1.208 1.559 0.0001 0.7900 -0.0759 +31885TIP3 OH250277 2.606 11.458 1.469 -0.3162 0.5381 -0.3249 +31885TIP3 H150278 2.629 11.373 1.432 0.2844 0.2930 0.5847 +31885TIP3 H250279 2.667 11.519 1.428 1.2496 0.0727 1.1627 +31886TIP3 OH250280 11.521 8.620 21.009 0.4581 -0.1229 -0.5017 +31886TIP3 H150281 11.609 8.624 21.047 0.6381 -3.8418 -0.1549 +31886TIP3 H250282 11.530 8.558 20.936 -2.1065 -1.9316 0.5727 +31887TIP3 OH250283 6.406 4.425 21.860 -0.5902 0.3431 0.0432 +31887TIP3 H150284 6.318 4.439 21.896 -1.3697 2.9079 -2.5021 +31887TIP3 H250285 6.438 4.513 21.839 2.4742 -0.5520 0.5085 +31888TIP3 OH250286 2.894 7.435 0.831 -0.7905 0.5788 0.2156 +31888TIP3 H150287 2.904 7.342 0.847 1.1047 0.9387 1.6029 +31888TIP3 H250288 2.813 7.459 0.875 1.3067 0.4331 4.7295 +31889TIP3 OH250289 7.089 4.295 1.709 -0.2359 0.2459 0.0970 +31889TIP3 H150290 7.015 4.344 1.672 1.5807 1.0822 -2.7679 +31889TIP3 H250291 7.157 4.300 1.642 1.7466 -2.2217 1.7259 +31890TIP3 OH250292 6.111 11.284 21.430 0.3107 -0.3601 -0.2439 +31890TIP3 H150293 6.098 11.328 21.514 -0.2025 -1.0011 0.0292 +31890TIP3 H250294 6.040 11.220 21.426 0.9566 -1.0655 -0.6797 +31891TIP3 OH250295 9.695 10.224 19.782 0.6470 0.0612 -0.0333 +31891TIP3 H150296 9.737 10.228 19.868 0.3952 0.2002 0.0842 +31891TIP3 H250297 9.605 10.252 19.798 0.9376 1.4029 -0.5758 +31892TIP3 OH250298 7.533 7.524 20.545 -0.6002 -0.0856 -0.0331 +31892TIP3 H150299 7.440 7.547 20.537 0.3321 4.0827 -0.9634 +31892TIP3 H250300 7.563 7.516 20.455 0.2646 -0.0402 0.2494 +31893TIP3 OH250301 1.142 4.433 20.825 -0.3783 0.7615 -0.4293 +31893TIP3 H150302 1.085 4.506 20.800 1.6436 3.0970 1.2454 +31893TIP3 H250303 1.231 4.466 20.810 0.7214 -0.0963 3.2745 +31894TIP3 OH250304 7.610 4.021 20.302 -0.3735 -0.2878 -0.3164 +31894TIP3 H150305 7.515 4.024 20.309 -0.4993 -2.4144 -0.3003 +31894TIP3 H250306 7.632 3.928 20.314 1.9094 0.4210 1.9422 +31895TIP3 OH250307 4.293 11.441 1.630 -0.4680 -0.3624 0.0147 +31895TIP3 H150308 4.204 11.431 1.662 -0.2215 0.2679 0.9339 +31895TIP3 H250309 4.348 11.421 1.705 0.1280 0.6792 -0.1262 +31896TIP3 OH250310 2.974 8.799 0.464 -0.4529 -0.2110 0.1198 +31896TIP3 H150311 3.033 8.724 0.462 0.4204 0.4178 0.9853 +31896TIP3 H250312 2.888 8.763 0.442 0.2603 -1.1262 -1.3153 +31897TIP3 OH250313 7.739 10.161 2.835 -0.4807 -0.4740 -0.3169 +31897TIP3 H150314 7.817 10.107 2.847 -0.4199 -0.3602 -0.1977 +31897TIP3 H250315 7.667 10.106 2.868 -0.4064 -0.4442 -0.1064 +31898TIP3 OH250316 8.528 10.404 2.353 0.2684 0.1119 0.1776 +31898TIP3 H150317 8.475 10.348 2.409 -0.4928 1.2055 0.5760 +31898TIP3 H250318 8.612 10.410 2.397 0.2477 -0.4393 0.3001 +31899TIP3 OH250319 8.488 2.831 1.360 0.2999 -0.4988 0.2418 +31899TIP3 H150320 8.477 2.906 1.302 0.5706 -0.1019 0.6924 +31899TIP3 H250321 8.524 2.763 1.304 -1.5456 -0.8591 -0.5619 +31900TIP3 OH250322 9.550 4.904 0.098 0.5046 -0.0604 0.0113 +31900TIP3 H150323 9.466 4.887 0.056 0.4618 0.6911 -0.2206 +31900TIP3 H250324 9.538 4.987 0.144 0.8655 -0.3621 0.6690 +31901TIP3 OH250325 0.993 4.058 0.077 -0.5972 0.5830 -0.0507 +31901TIP3 H150326 1.062 4.043 0.141 -0.4958 -0.5572 -0.4166 +31901TIP3 H250327 1.031 4.120 0.014 -0.6222 1.5317 0.8440 +31902TIP3 OH250328 8.180 4.599 3.081 -0.3290 0.1394 -0.9593 +31902TIP3 H150329 8.217 4.642 3.004 0.4076 0.6842 -0.3188 +31902TIP3 H250330 8.247 4.608 3.148 -1.4364 0.7382 0.1054 +31903TIP3 OH250331 2.075 10.907 20.614 -0.1796 -0.4165 0.3965 +31903TIP3 H150332 2.034 10.909 20.700 -0.9836 -0.3377 0.0264 +31903TIP3 H250333 2.006 10.875 20.555 -0.7678 2.6513 -0.7784 +31904TIP3 OH250334 9.373 5.406 0.280 0.9950 0.3202 0.1541 +31904TIP3 H150335 9.295 5.453 0.250 0.3531 -1.3219 -0.9388 +31904TIP3 H250336 9.347 5.368 0.364 -0.0042 -1.4808 -0.8947 +31905TIP3 OH250337 5.447 1.634 20.258 0.4045 -0.7045 0.6048 +31905TIP3 H150338 5.525 1.623 20.204 1.7739 -1.1875 2.5775 +31905TIP3 H250339 5.384 1.570 20.222 1.4011 -1.2707 -0.1774 +31906TIP3 OH250340 9.944 10.462 20.649 -0.2082 -0.3811 -0.1423 +31906TIP3 H150341 9.976 10.471 20.560 1.0121 -3.8956 -0.2093 +31906TIP3 H250342 9.849 10.455 20.640 -0.3833 1.9983 -0.7914 +31907TIP3 OH250343 4.431 1.277 0.293 -0.6105 -0.0413 0.5249 +31907TIP3 H150344 4.420 1.320 0.377 0.7792 0.1294 0.6302 +31907TIP3 H250345 4.341 1.266 0.260 -1.1331 0.3917 1.7544 +31908TIP3 OH250346 11.228 5.704 2.162 -0.0559 -0.2118 0.2371 +31908TIP3 H150347 11.229 5.619 2.117 0.4723 0.6093 -1.3748 +31908TIP3 H250348 11.267 5.685 2.248 3.1589 -1.0855 -1.2291 +31909TIP3 OH250349 1.444 0.008 4.009 -0.9071 0.1324 -0.1446 +31909TIP3 H150350 1.533 0.045 4.012 -1.1468 0.9685 -1.8392 +31909TIP3 H250351 1.397 0.053 4.079 -0.2290 0.3518 0.1786 +31910TIP3 OH250352 0.640 10.288 1.050 0.6985 0.2990 0.4432 +31910TIP3 H150353 0.614 10.319 1.136 1.2442 0.6793 0.4722 +31910TIP3 H250354 0.672 10.366 1.004 3.4158 -0.3792 1.0041 +31911TIP3 OH250355 1.472 8.587 20.054 -0.4628 -0.1567 -0.3319 +31911TIP3 H150356 1.384 8.620 20.073 -0.7279 -1.0154 -0.0639 +31911TIP3 H250357 1.516 8.585 20.139 -1.2428 -2.7849 0.1048 +31912TIP3 OH250358 1.281 9.696 21.196 0.1868 -0.2599 -1.0957 +31912TIP3 H150359 1.211 9.668 21.255 0.8766 -0.1314 -0.1868 +31912TIP3 H250360 1.324 9.614 21.170 0.3350 -0.2701 -0.8267 +31913TIP3 OH250361 1.411 5.169 2.096 -0.5302 -0.0098 -0.3403 +31913TIP3 H150362 1.397 5.225 2.172 -1.5276 -0.9707 0.2165 +31913TIP3 H250363 1.471 5.101 2.125 0.5485 0.6374 -0.9689 +31914TIP3 OH250364 0.403 7.370 20.579 0.1648 0.0521 0.2605 +31914TIP3 H150365 0.426 7.352 20.670 0.1180 0.7809 0.4195 +31914TIP3 H250366 0.349 7.296 20.553 -2.4525 1.2933 1.7907 +31915TIP3 OH250367 10.463 11.568 21.130 -0.3059 0.2085 -0.4955 +31915TIP3 H150368 10.509 11.511 21.069 2.5675 -0.9754 2.4359 +31915TIP3 H250369 10.387 11.517 21.158 1.0180 -1.3637 0.4326 +31916TIP3 OH250370 10.346 10.218 1.141 0.0146 0.3065 0.5116 +31916TIP3 H150371 10.343 10.145 1.080 -0.3497 -0.5651 1.5380 +31916TIP3 H250372 10.270 10.272 1.118 -0.3145 -0.1947 0.4073 +31917TIP3 OH250373 4.541 6.366 1.861 -0.3921 0.1800 0.3535 +31917TIP3 H150374 4.462 6.315 1.849 -0.7535 0.5879 0.9824 +31917TIP3 H250375 4.510 6.455 1.879 0.2112 0.3880 0.3961 +31918TIP3 OH250376 5.444 6.265 4.969 -0.5275 0.3667 0.4997 +31918TIP3 H150377 5.415 6.187 4.922 -0.2029 -0.1281 1.0859 +31918TIP3 H250378 5.372 6.327 4.963 -0.3366 0.4660 -0.9645 +31919TIP3 OH250379 4.517 7.540 2.236 -0.1132 -0.2895 0.3813 +31919TIP3 H150380 4.481 7.479 2.171 -0.8265 0.6028 -0.0881 +31919TIP3 H250381 4.612 7.527 2.231 -0.2675 -1.5177 0.4572 +31920TIP3 OH250382 7.107 2.687 2.181 -0.2989 -0.5027 -0.1093 +31920TIP3 H150383 7.167 2.761 2.179 0.8462 -1.3689 0.6912 +31920TIP3 H250384 7.028 2.718 2.137 0.8359 0.5707 -1.4537 +31921TIP3 OH250385 4.874 1.266 0.064 -0.1123 -0.1281 0.2567 +31921TIP3 H150386 4.860 1.215 -0.016 1.2102 -0.9883 0.5406 +31921TIP3 H250387 4.953 1.228 0.103 0.3985 1.5406 0.9567 +31922TIP3 OH250388 9.037 11.560 1.598 -0.1998 0.1490 0.1771 +31922TIP3 H150389 8.951 11.533 1.567 -0.0019 -0.3304 0.0503 +31922TIP3 H250390 9.062 11.632 1.540 -0.9088 0.9163 0.7850 +31923TIP3 OH250391 6.200 3.700 19.815 -0.5839 0.2618 0.5702 +31923TIP3 H150392 6.116 3.653 19.818 -0.4057 -0.2958 -1.6245 +31923TIP3 H250393 6.199 3.745 19.731 0.7536 1.3788 1.1236 +31924TIP3 OH250394 8.725 7.110 19.979 0.2719 0.4463 -0.0763 +31924TIP3 H150395 8.815 7.133 20.004 -0.1367 1.6076 0.4169 +31924TIP3 H250396 8.670 7.161 20.039 -0.7265 0.4520 -0.9613 +31925TIP3 OH250397 10.313 11.524 3.494 0.5164 0.0987 -0.1663 +31925TIP3 H150398 10.345 11.464 3.561 1.2135 -0.0635 -0.6331 +31925TIP3 H250399 10.393 11.562 3.457 0.1886 -0.5332 -1.5661 +31926TIP3 OH250400 1.906 11.559 0.469 -0.0020 0.7032 0.0369 +31926TIP3 H150401 1.827 11.553 0.414 0.9037 1.8436 -1.4633 +31926TIP3 H250402 1.978 11.566 0.406 1.4775 -1.5414 1.3435 +31927TIP3 OH250403 5.582 10.441 18.553 -0.2525 0.6303 -0.1680 +31927TIP3 H150404 5.531 10.485 18.485 -0.8517 0.9365 0.4738 +31927TIP3 H250405 5.613 10.361 18.511 0.1538 1.2457 -1.0932 +31928TIP3 OH250406 3.703 1.149 1.674 0.2465 -0.1326 0.2379 +31928TIP3 H150407 3.710 1.059 1.707 3.2788 0.0444 0.3458 +31928TIP3 H250408 3.778 1.159 1.615 -0.7493 1.9463 -0.7843 +31929TIP3 OH250409 6.444 0.987 0.490 -0.0441 -0.9414 0.0146 +31929TIP3 H150410 6.499 0.934 0.548 0.4086 -0.3757 0.1001 +31929TIP3 H250411 6.505 1.030 0.431 -0.4029 -0.4030 0.0326 +31930TIP3 OH250412 5.728 7.505 20.942 0.8406 0.2444 0.0771 +31930TIP3 H150413 5.717 7.475 20.852 2.2730 0.9561 -0.3685 +31930TIP3 H250414 5.817 7.541 20.945 1.6055 -1.5658 2.3103 +31931TIP3 OH250415 3.588 5.745 21.833 0.1886 -0.1844 0.4515 +31931TIP3 H150416 3.538 5.669 21.804 3.3973 -2.1312 -0.4666 +31931TIP3 H250417 3.521 5.812 21.850 -2.6002 -2.2234 -1.4771 +31932TIP3 OH250418 5.621 7.610 3.259 0.3534 0.9954 -0.5722 +31932TIP3 H150419 5.526 7.621 3.258 0.2164 0.2757 0.8808 +31932TIP3 H250420 5.654 7.692 3.295 0.1354 0.6947 0.3653 +31933TIP3 OH250421 1.958 7.764 20.145 0.2230 0.0934 -0.1105 +31933TIP3 H150422 1.902 7.706 20.094 -1.1418 0.5030 0.8633 +31933TIP3 H250423 2.043 7.759 20.102 -0.3179 -1.2512 -1.0949 +31934TIP3 OH250424 5.277 1.821 20.407 0.1377 0.1939 0.5296 +31934TIP3 H150425 5.339 1.751 20.385 1.0277 0.6248 1.5576 +31934TIP3 H250426 5.243 1.796 20.493 0.1805 0.8238 0.7303 +31935TIP3 OH250427 1.058 9.712 20.969 -0.4952 -0.4081 -0.6372 +31935TIP3 H150428 1.090 9.795 20.932 -1.3312 -0.1398 -0.7781 +31935TIP3 H250429 1.135 9.674 21.012 0.3954 -0.4947 -2.2250 +31936TIP3 OH250430 10.182 1.139 1.380 -0.1629 0.1945 0.1664 +31936TIP3 H150431 10.193 1.091 1.298 2.0388 0.9823 -0.0733 +31936TIP3 H250432 10.087 1.150 1.389 -0.5113 -0.7894 -1.7348 +31937TIP3 OH250433 11.128 10.859 20.139 0.0423 -0.7259 -0.2438 +31937TIP3 H150434 11.041 10.897 20.150 -0.0524 -1.3680 1.7567 +31937TIP3 H250435 11.133 10.834 20.047 -0.6890 2.0886 -1.1299 +31938TIP3 OH250436 3.517 2.263 0.748 -0.1313 0.2955 0.0044 +31938TIP3 H150437 3.438 2.209 0.746 -0.4382 0.7458 -0.2557 +31938TIP3 H250438 3.537 2.281 0.657 -0.4238 1.1752 0.1045 +31939TIP3 OH250439 6.792 10.013 21.577 -0.3668 0.5708 -0.2967 +31939TIP3 H150440 6.767 10.101 21.549 0.3668 0.8025 -0.2485 +31939TIP3 H250441 6.770 10.010 21.670 1.2848 1.3663 0.1628 +31940TIP3 OH250442 8.021 9.142 19.931 0.0409 -0.1787 0.6027 +31940TIP3 H150443 7.993 9.060 19.972 -1.6943 -2.0467 -3.7924 +31940TIP3 H250444 8.065 9.115 19.850 1.2786 3.2434 -0.0126 +31941TIP3 OH250445 4.623 8.535 20.263 0.1368 0.1011 0.7596 +31941TIP3 H150446 4.545 8.516 20.314 -1.6061 1.5773 -1.1958 +31941TIP3 H250447 4.628 8.464 20.199 -0.7517 0.9827 -0.3270 +31942TIP3 OH250448 10.498 0.550 21.245 -0.1912 -0.4684 0.5520 +31942TIP3 H150449 10.468 0.599 21.169 1.2712 -2.1192 -1.1917 +31942TIP3 H250450 10.558 0.609 21.290 1.0090 -0.3652 -1.1090 +31943TIP3 OH250451 6.809 5.025 0.052 -0.1584 -0.5116 -0.1187 +31943TIP3 H150452 6.817 4.947 0.107 2.3772 -0.1658 0.1371 +31943TIP3 H250453 6.898 5.062 0.049 -0.8363 1.1955 -1.9561 +31944TIP3 OH250454 3.781 9.310 3.070 -0.0640 0.3595 -0.2025 +31944TIP3 H150455 3.853 9.266 3.116 0.2170 0.3120 -0.6843 +31944TIP3 H250456 3.702 9.269 3.105 0.1814 -0.2639 -0.3625 +31945TIP3 OH250457 10.107 9.480 22.215 -0.0959 0.0716 -0.1073 +31945TIP3 H150458 10.117 9.457 22.122 0.2531 -1.4527 0.2785 +31945TIP3 H250459 10.055 9.409 22.252 0.7186 0.0667 1.0936 +31946TIP3 OH250460 4.266 2.705 19.664 -0.0417 0.0552 0.2843 +31946TIP3 H150461 4.203 2.647 19.622 -1.8751 1.0084 1.5804 +31946TIP3 H250462 4.351 2.663 19.651 -1.0926 -1.9413 -0.4048 +31947TIP3 OH250463 10.466 3.013 1.463 0.6036 -0.0681 0.1740 +31947TIP3 H150464 10.516 3.082 1.506 0.7357 -1.4258 2.3724 +31947TIP3 H250465 10.529 2.942 1.451 0.0273 -0.5148 -0.2797 +31948TIP3 OH250466 9.605 0.943 1.088 -0.1864 0.2396 0.1627 +31948TIP3 H150467 9.639 0.854 1.084 -0.3754 0.0601 1.7633 +31948TIP3 H250468 9.607 0.974 0.998 -0.4114 -1.4862 -0.4641 +31949TIP3 OH250469 7.606 4.512 21.649 -0.0371 0.7219 -0.1843 +31949TIP3 H150470 7.562 4.591 21.680 1.5903 1.0221 1.5364 +31949TIP3 H250471 7.628 4.464 21.729 -0.4284 -1.1870 -1.1681 +31950TIP3 OH250472 1.983 8.384 21.582 -0.0904 -0.5029 -0.0923 +31950TIP3 H150473 1.955 8.470 21.550 -0.4563 -1.0537 -1.2764 +31950TIP3 H250474 1.924 8.322 21.540 1.6962 -1.5415 -1.1636 +31951TIP3 OH250475 1.624 8.673 1.557 -0.4374 -0.0750 0.0437 +31951TIP3 H150476 1.713 8.654 1.587 -1.1834 -1.7138 1.4143 +31951TIP3 H250477 1.622 8.768 1.543 2.1177 -0.2408 -2.1809 +31952TIP3 OH250478 6.953 9.175 3.481 -0.3958 -0.7272 0.3424 +31952TIP3 H150479 6.987 9.129 3.404 -1.1633 -0.1060 -0.3850 +31952TIP3 H250480 6.864 9.201 3.456 -0.0897 0.8911 0.8394 +31953TIP3 OH250481 1.662 0.373 21.714 0.7888 0.2933 -0.3344 +31953TIP3 H150482 1.753 0.400 21.726 0.6464 0.1294 1.3502 +31953TIP3 H250483 1.640 0.325 21.794 -1.0439 1.0891 -0.3083 +31954TIP3 OH250484 6.103 4.502 1.942 -0.5832 -0.6147 0.8854 +31954TIP3 H150485 6.028 4.460 1.985 0.3342 -2.6941 0.5913 +31954TIP3 H250486 6.074 4.591 1.925 -3.2371 -1.4895 0.2433 +31955TIP3 OH250487 4.032 9.786 19.584 -0.1831 0.0627 -0.1167 +31955TIP3 H150488 4.070 9.718 19.641 -1.0940 -0.7438 -0.4485 +31955TIP3 H250489 3.977 9.837 19.643 -1.2412 -0.8614 -0.2630 +31956TIP3 OH250490 6.393 3.339 3.262 -0.3754 -0.9224 0.0019 +31956TIP3 H150491 6.423 3.405 3.200 1.7259 -0.7390 1.1151 +31956TIP3 H250492 6.299 3.334 3.248 -0.3712 1.1499 -1.2222 +31957TIP3 OH250493 3.428 9.881 20.470 -0.0839 0.4886 0.1015 +31957TIP3 H150494 3.369 9.843 20.535 -1.6276 1.2410 -0.8044 +31957TIP3 H250495 3.396 9.848 20.386 1.5653 -0.0672 -0.3325 +31958TIP3 OH250496 10.070 1.537 20.252 -0.6650 0.3885 0.4817 +31958TIP3 H150497 10.026 1.470 20.304 -0.3776 0.2823 0.5946 +31958TIP3 H250498 10.001 1.596 20.225 -1.3139 -1.1969 -1.5671 +31959TIP3 OH250499 9.189 6.556 21.114 -0.1038 0.0342 0.6021 +31959TIP3 H150500 9.283 6.558 21.130 0.7648 1.3304 -3.5808 +31959TIP3 H250501 9.178 6.498 21.038 -2.5290 0.8303 0.2614 +31960TIP3 OH250502 8.007 4.246 20.135 -0.1514 0.8541 -0.6318 +31960TIP3 H150503 7.957 4.225 20.214 -0.2237 0.2902 -0.8287 +31960TIP3 H250504 8.093 4.204 20.149 -0.8134 -0.9605 -1.7104 +31961TIP3 OH250505 4.889 2.219 2.166 -0.5430 0.1346 0.4793 +31961TIP3 H150506 4.924 2.130 2.160 0.2938 0.4765 0.1132 +31961TIP3 H250507 4.964 2.276 2.149 -1.0823 0.9146 0.6326 +31962TIP3 OH250508 1.414 7.447 21.234 0.4816 0.0793 -0.8984 +31962TIP3 H150509 1.382 7.359 21.251 -1.6647 0.9822 0.0276 +31962TIP3 H250510 1.358 7.480 21.164 1.0072 0.8665 -0.9624 +31963TIP3 OH250511 8.911 7.579 0.479 0.2535 -0.2747 -0.2781 +31963TIP3 H150512 8.978 7.591 0.546 1.8586 -0.5162 -1.7488 +31963TIP3 H250513 8.918 7.658 0.424 -1.4009 0.1780 0.0917 +31964TIP3 OH250514 2.150 4.746 19.771 0.4367 0.2672 -0.5254 +31964TIP3 H150515 2.158 4.673 19.709 2.3432 0.6164 -0.7470 +31964TIP3 H250516 2.116 4.818 19.718 0.6450 0.1568 -0.8144 +31965TIP3 OH250517 6.113 0.773 3.702 0.7805 0.1471 -0.0669 +31965TIP3 H150518 6.139 0.753 3.792 2.3144 1.4836 -0.1632 +31965TIP3 H250519 6.193 0.806 3.661 -0.2677 1.0952 -1.4538 +31966TIP3 OH250520 0.738 3.623 0.568 0.0415 0.7004 0.0418 +31966TIP3 H150521 0.645 3.645 0.557 -0.0790 -0.5968 -2.3237 +31966TIP3 H250522 0.737 3.545 0.623 -0.4583 -0.2484 -1.2474 +31967TIP3 OH250523 8.908 0.022 20.981 0.0847 0.3878 -0.2640 +31967TIP3 H150524 8.818 0.045 20.959 0.0236 2.2119 1.5564 +31967TIP3 H250525 8.962 0.081 20.929 0.0827 1.4864 0.9273 +31968TIP3 OH250526 7.446 1.886 2.003 0.1177 -0.2459 -0.2608 +31968TIP3 H150527 7.388 1.917 2.073 0.7671 -1.1610 0.7128 +31968TIP3 H250528 7.534 1.903 2.036 0.4394 -1.2076 -0.6025 +31969TIP3 OH250529 6.160 6.839 22.352 -0.2443 0.1900 0.0466 +31969TIP3 H150530 6.070 6.828 22.320 -0.2124 1.4111 -0.5267 +31969TIP3 H250531 6.213 6.785 22.294 -0.6724 -1.2132 0.9062 +31970TIP3 OH250532 10.680 6.239 0.770 -0.0089 0.4509 0.2468 +31970TIP3 H150533 10.615 6.248 0.700 0.2045 0.3549 0.0343 +31970TIP3 H250534 10.740 6.172 0.738 0.6705 1.1333 0.0704 +31971TIP3 OH250535 0.291 7.077 1.847 -0.2218 -0.1321 -0.0398 +31971TIP3 H150536 0.231 7.003 1.857 -1.7610 1.1307 0.5942 +31971TIP3 H250537 0.283 7.125 1.929 1.6890 0.1145 0.0574 +31972TIP3 OH250538 6.865 3.851 20.679 -0.0646 0.2345 -0.1813 +31972TIP3 H150539 6.842 3.760 20.660 0.2525 -0.1235 1.0537 +31972TIP3 H250540 6.913 3.847 20.761 0.0999 1.5082 -0.1954 +31973TIP3 OH250541 4.447 9.107 22.172 0.3122 0.1946 0.3429 +31973TIP3 H150542 4.535 9.073 22.191 0.5903 0.4042 -0.5073 +31973TIP3 H250543 4.456 9.150 22.087 0.1095 2.8441 1.5549 +31974TIP3 OH250544 7.527 2.286 2.598 -0.1394 -0.1272 -0.1884 +31974TIP3 H150545 7.553 2.214 2.540 1.8022 1.5041 -1.4925 +31974TIP3 H250546 7.500 2.356 2.538 -2.1507 0.2125 1.0391 +31975TIP3 OH250547 6.502 8.118 0.372 0.6874 -0.0440 -0.1951 +31975TIP3 H150548 6.409 8.120 0.396 0.7329 -0.8796 0.0802 +31975TIP3 H250549 6.507 8.170 0.292 0.2802 1.5740 0.7784 +31976TIP3 OH250550 4.514 10.530 3.380 0.7462 -0.1912 0.4426 +31976TIP3 H150551 4.548 10.574 3.303 -3.6121 -0.7092 -2.0876 +31976TIP3 H250552 4.475 10.600 3.432 2.3259 -0.0469 1.5173 +31977TIP3 OH250553 4.422 10.508 0.882 0.0893 0.8821 -0.1623 +31977TIP3 H150554 4.428 10.603 0.896 -2.0795 0.8322 1.8203 +31977TIP3 H250555 4.367 10.499 0.804 0.0263 1.2791 -0.1662 +31978TIP3 OH250556 6.456 7.686 3.127 0.3716 0.3736 0.2829 +31978TIP3 H150557 6.507 7.733 3.193 1.2863 1.6173 -1.2425 +31978TIP3 H250558 6.365 7.703 3.151 0.6818 0.6341 1.3294 +31979TIP3 OH250559 10.579 7.481 21.200 -0.1326 -0.2822 -0.8278 +31979TIP3 H150560 10.493 7.453 21.233 0.1743 -0.3245 -0.0397 +31979TIP3 H250561 10.613 7.405 21.153 -0.3100 -0.4317 -0.7139 +31980TIP3 OH250562 4.931 1.113 19.711 0.3054 0.2139 0.3246 +31980TIP3 H150563 4.887 1.171 19.648 -3.8373 -0.2137 2.4357 +31980TIP3 H250564 4.947 1.169 19.787 1.7450 -0.1296 0.2848 +31981TIP3 OH250565 7.826 7.707 3.306 -0.5513 -0.2153 -0.0266 +31981TIP3 H150566 7.735 7.739 3.303 -0.8846 -0.9405 1.4943 +31981TIP3 H250567 7.821 7.618 3.271 -0.6296 -0.6445 1.0473 +31982TIP3 OH250568 8.479 1.667 3.114 -0.6935 0.1800 -0.0194 +31982TIP3 H150569 8.569 1.634 3.120 -1.0555 -0.7921 0.2286 +31982TIP3 H250570 8.430 1.594 3.076 -1.3900 0.6929 -0.1132 +31983TIP3 OH250571 0.257 7.783 19.861 0.2617 -0.1972 0.1268 +31983TIP3 H150572 0.309 7.851 19.819 -1.1406 0.3939 -0.7177 +31983TIP3 H250573 0.304 7.763 19.941 2.4779 -0.6234 -1.2022 +31984TIP3 OH250574 9.864 4.955 0.621 -0.4239 -0.0516 0.1487 +31984TIP3 H150575 9.856 5.031 0.564 1.5863 -0.3200 -0.5910 +31984TIP3 H250576 9.902 4.989 0.702 2.1543 -0.4356 -0.8163 +31985TIP3 OH250577 10.739 5.851 19.234 -0.1133 0.0283 -0.1006 +31985TIP3 H150578 10.814 5.834 19.178 -1.4765 -0.7661 -1.7474 +31985TIP3 H250579 10.773 5.910 19.302 2.4541 -1.8304 0.3622 +31986TIP3 OH250580 0.135 8.311 19.452 -0.2017 0.8511 -0.0925 +31986TIP3 H150581 0.160 8.228 19.412 -0.0282 1.7383 -1.9165 +31986TIP3 H250582 0.218 8.347 19.485 -0.2144 0.5055 0.3282 +31987TIP3 OH250583 5.671 0.375 22.285 -0.0922 -0.1940 0.9586 +31987TIP3 H150584 5.738 0.356 22.349 -0.4386 1.1187 1.7501 +31987TIP3 H250585 5.590 0.343 22.325 -0.4350 1.3975 1.5857 +31988TIP3 OH250586 9.481 10.767 22.462 0.7678 0.0543 -0.2039 +31988TIP3 H150587 9.443 10.693 22.509 -0.3637 0.3696 -0.5818 +31988TIP3 H250588 9.491 10.736 22.372 0.4153 0.3089 -0.3335 +31989TIP3 OH250589 1.288 6.126 21.701 0.8913 0.5067 0.4282 +31989TIP3 H150590 1.379 6.104 21.685 0.9868 -0.1495 1.7181 +31989TIP3 H250591 1.290 6.216 21.733 1.0166 0.6976 -0.1052 +31990TIP3 OH250592 1.990 0.371 1.768 0.0006 -0.3290 0.4302 +31990TIP3 H150593 1.965 0.366 1.860 -0.5838 0.3009 0.3122 +31990TIP3 H250594 1.936 0.441 1.732 0.4265 -0.3800 -0.3298 +31991TIP3 OH250595 3.119 1.119 1.031 -0.2643 0.6238 -0.1436 +31991TIP3 H150596 3.136 1.152 0.943 2.1172 -3.3625 -1.4359 +31991TIP3 H250597 3.193 1.148 1.083 -0.6157 1.2205 0.0397 +31992TIP3 OH250598 0.897 11.026 18.752 -0.8035 -0.2655 -0.1538 +31992TIP3 H150599 0.857 11.086 18.815 -1.0647 0.6452 -1.1469 +31992TIP3 H250600 0.929 11.083 18.682 -1.6413 -1.3166 -1.4456 +31993TIP3 OH250601 6.292 11.467 2.971 0.3225 -0.0228 -0.1131 +31993TIP3 H150602 6.352 11.393 2.977 1.5601 0.8743 -1.0514 +31993TIP3 H250603 6.292 11.492 2.879 -2.0282 -0.3969 -0.2786 +31994TIP3 OH250604 6.140 9.083 21.199 -0.3882 -0.8520 0.0923 +31994TIP3 H150605 6.155 9.014 21.135 2.3097 -1.1876 0.9613 +31994TIP3 H250606 6.068 9.051 21.253 -0.3500 -2.1553 -0.5991 +31995TIP3 OH250607 8.330 9.232 2.192 0.1743 0.2434 0.2938 +31995TIP3 H150608 8.278 9.210 2.269 0.2074 -2.4205 -0.3458 +31995TIP3 H250609 8.266 9.244 2.122 0.2657 0.4599 0.2439 +31996TIP3 OH250610 3.001 3.161 21.000 -0.0356 0.0797 0.0982 +31996TIP3 H150611 3.072 3.098 21.015 -1.7141 -1.4702 2.0091 +31996TIP3 H250612 2.961 3.133 20.918 1.1848 0.6692 -0.7377 +31997TIP3 OH250613 7.110 2.451 19.435 -0.2768 0.6897 0.3480 +31997TIP3 H150614 7.045 2.419 19.498 -0.3943 1.6497 0.7219 +31997TIP3 H250615 7.077 2.422 19.350 0.6188 -1.9087 0.7857 +31998TIP3 OH250616 5.438 7.349 20.866 -0.2019 0.6003 0.7092 +31998TIP3 H150617 5.395 7.435 20.873 1.4452 1.4321 1.3303 +31998TIP3 H250618 5.490 7.342 20.946 -0.2976 -0.9984 0.6635 +31999TIP3 OH250619 8.660 0.418 2.781 0.1133 0.7756 0.2159 +31999TIP3 H150620 8.576 0.459 2.760 -0.3085 0.1302 0.5741 +31999TIP3 H250621 8.659 0.335 2.733 0.1532 0.3616 0.9035 +32000TIP3 OH250622 2.425 10.600 20.588 0.3792 -0.1742 0.2240 +32000TIP3 H150623 2.400 10.692 20.575 0.2380 -0.1240 0.8109 +32000TIP3 H250624 2.453 10.596 20.679 1.3592 -0.5045 -0.0835 +32001TIP3 OH250625 6.277 1.630 2.760 -0.1299 -0.4044 0.5833 +32001TIP3 H150626 6.276 1.712 2.810 -1.3033 0.1743 -0.3413 +32001TIP3 H250627 6.363 1.592 2.779 0.1593 0.6793 1.5956 +32002TIP3 OH250628 4.345 0.914 0.759 -0.0982 0.0722 0.6338 +32002TIP3 H150629 4.291 0.921 0.680 0.3629 -0.6868 0.2432 +32002TIP3 H250630 4.293 0.860 0.819 0.4957 -1.2549 -0.0038 +32003TIP3 OH250631 9.036 3.839 1.036 -0.2680 0.5424 0.3835 +32003TIP3 H150632 9.015 3.931 1.021 -0.1446 0.5683 0.3628 +32003TIP3 H250633 9.097 3.817 0.966 -0.1042 0.5152 0.5340 +32004TIP3 OH250634 4.370 8.773 3.675 -0.4318 -0.0946 0.6739 +32004TIP3 H150635 4.352 8.866 3.663 0.3763 -0.2827 -2.9690 +32004TIP3 H250636 4.287 8.737 3.709 -0.2140 2.0830 3.9860 +32005TIP3 OH250637 6.311 10.769 20.769 0.3119 0.3285 -0.4337 +32005TIP3 H150638 6.225 10.810 20.755 -1.1586 -2.2102 0.3725 +32005TIP3 H250639 6.356 10.828 20.829 -1.6947 0.7952 0.7315 +32006TIP3 OH250640 1.266 1.943 1.124 0.1725 -0.4082 0.1204 +32006TIP3 H150641 1.260 2.033 1.092 1.9297 0.1185 1.0941 +32006TIP3 H250642 1.176 1.912 1.128 -0.5271 1.5426 0.3953 +32007TIP3 OH250643 6.203 7.773 3.222 0.2948 0.0146 0.6986 +32007TIP3 H150644 6.240 7.848 3.269 -1.8705 1.2101 0.6665 +32007TIP3 H250645 6.147 7.730 3.287 -0.0696 -0.3399 0.1597 +32008TIP3 OH250646 5.427 5.261 1.586 0.0328 0.0131 0.4815 +32008TIP3 H150647 5.378 5.342 1.598 -0.9006 -0.3627 -0.6570 +32008TIP3 H250648 5.365 5.200 1.548 1.5385 -0.2678 -1.7198 +32009TIP3 OH250649 5.342 5.497 3.685 0.5476 0.2504 0.3645 +32009TIP3 H150650 5.365 5.524 3.595 -3.6311 -0.3308 -1.1019 +32009TIP3 H250651 5.356 5.576 3.737 0.2323 1.5761 -1.4309 +32010TIP3 OH250652 5.115 5.423 22.124 -0.4792 -0.2076 0.1892 +32010TIP3 H150653 5.031 5.469 22.122 -0.9372 -1.0553 -0.7846 +32010TIP3 H250654 5.174 5.478 22.072 -0.7184 -0.1550 -0.0274 +32011TIP3 OH250655 1.905 8.068 2.381 -0.5507 0.1123 0.5463 +32011TIP3 H150656 1.994 8.036 2.385 0.2079 1.8891 -0.6977 +32011TIP3 H250657 1.851 7.991 2.364 1.0257 -0.6617 -1.1537 +32012TIP3 OH250658 9.630 3.922 20.146 0.5437 -0.8117 0.0496 +32012TIP3 H150659 9.583 3.890 20.069 -0.5659 0.1650 0.2867 +32012TIP3 H250660 9.561 3.939 20.210 1.1444 1.2123 0.2249 +32013TIP3 OH250661 3.683 8.265 1.786 -0.1515 0.1508 -0.1576 +32013TIP3 H150662 3.709 8.306 1.868 2.4566 -1.8128 0.1072 +32013TIP3 H250663 3.738 8.188 1.779 1.4186 1.3740 -4.8498 +32014TIP3 OH250664 2.634 5.604 0.766 0.7268 0.1825 0.0163 +32014TIP3 H150665 2.679 5.521 0.781 -0.4106 -0.2225 1.3729 +32014TIP3 H250666 2.698 5.658 0.719 3.1806 0.0918 2.9324 +32015TIP3 OH250667 3.888 2.843 19.768 -0.1727 -0.2389 -0.0860 +32015TIP3 H150668 3.891 2.861 19.862 -0.9906 -1.6863 0.2482 +32015TIP3 H250669 3.795 2.852 19.745 -0.2698 -1.6718 -0.3512 +32016TIP3 OH250670 1.161 6.381 21.513 0.1101 -0.1907 -0.4971 +32016TIP3 H150671 1.167 6.321 21.439 -0.4687 0.3121 -0.9660 +32016TIP3 H250672 1.068 6.403 21.518 0.2128 0.1191 0.1085 +32017TIP3 OH250673 7.670 10.361 2.655 -0.6599 0.5883 -0.1153 +32017TIP3 H150674 7.731 10.434 2.668 -0.2848 0.1541 0.6127 +32017TIP3 H250675 7.704 10.291 2.710 0.2901 -0.9589 -2.5047 +32018TIP3 OH250676 7.866 0.648 3.189 -0.1690 0.0511 -0.1050 +32018TIP3 H150677 7.823 0.683 3.111 -1.8431 -1.5773 0.0130 +32018TIP3 H250678 7.840 0.707 3.259 -1.2221 -0.2016 -0.2677 +32019TIP3 OH250679 2.094 0.845 21.630 0.6398 0.0904 0.2798 +32019TIP3 H150680 2.084 0.791 21.708 -0.8336 -0.4152 -0.2190 +32019TIP3 H250681 2.188 0.862 21.623 1.1382 -2.3384 0.5003 +32020TIP3 OH250682 5.687 9.769 18.677 -0.3813 0.0407 0.2285 +32020TIP3 H150683 5.602 9.731 18.654 -0.7249 0.5194 0.6942 +32020TIP3 H250684 5.690 9.852 18.630 -0.8347 0.7456 1.4032 +32021TIP3 OH250685 7.697 9.864 3.801 -0.0433 -0.4744 -0.0901 +32021TIP3 H150686 7.760 9.793 3.784 0.9744 -0.1525 2.0521 +32021TIP3 H250687 7.682 9.903 3.715 1.8527 -1.2510 -0.8316 +32022TIP3 OH250688 3.240 10.662 1.765 0.0475 0.2464 -0.6708 +32022TIP3 H150689 3.215 10.618 1.683 1.6128 -1.0657 -0.5047 +32022TIP3 H250690 3.199 10.609 1.834 1.7719 -0.9124 -0.4791 +32023TIP3 OH250691 11.533 10.488 19.516 -0.1288 -0.0297 -0.8125 +32023TIP3 H150692 11.448 10.498 19.474 -1.1646 0.8541 1.3211 +32023TIP3 H250693 11.520 10.418 19.580 0.6538 0.3345 -0.2333 +32024TIP3 OH250694 1.020 9.749 3.740 0.2938 -0.1968 -0.2313 +32024TIP3 H150695 0.958 9.774 3.809 2.0789 1.6378 0.8195 +32024TIP3 H250696 1.073 9.679 3.780 0.9564 0.4730 0.0979 +32025TIP3 OH250697 7.290 1.699 1.484 0.2225 -0.1497 -0.4273 +32025TIP3 H150698 7.267 1.671 1.395 1.1332 0.7097 -0.9653 +32025TIP3 H250699 7.291 1.619 1.536 0.3286 -0.7574 -1.3474 +32026TIP3 OH250700 5.852 1.950 3.743 -0.2916 0.0181 -0.1241 +32026TIP3 H150701 5.931 1.924 3.696 -2.3847 -2.8083 -2.4486 +32026TIP3 H250702 5.821 1.869 3.785 -0.7994 1.5441 2.7365 +32027TIP3 OH250703 6.978 4.727 21.695 -0.4403 -0.0266 -0.0807 +32027TIP3 H150704 7.043 4.657 21.697 0.8100 1.1065 0.0219 +32027TIP3 H250705 6.894 4.681 21.698 0.2263 -1.6875 -2.8672 +32028TIP3 OH250706 4.465 11.437 22.175 -0.4830 -0.2368 0.3557 +32028TIP3 H150707 4.548 11.402 22.207 0.4220 1.0550 -0.4749 +32028TIP3 H250708 4.428 11.367 22.122 0.7662 -0.3574 -0.3996 +32029TIP3 OH250709 8.558 5.869 20.597 -0.2682 -0.1597 -0.0883 +32029TIP3 H150710 8.538 5.869 20.690 1.7436 1.8769 0.4248 +32029TIP3 H250711 8.474 5.888 20.554 -1.8592 -3.8759 0.9800 +32030TIP3 OH250712 1.921 4.767 20.220 -0.0120 -0.4683 0.3536 +32030TIP3 H150713 1.992 4.707 20.198 -0.1635 -0.7947 0.7423 +32030TIP3 H250714 1.841 4.717 20.206 -0.1077 -0.7792 1.8730 +32031TIP3 OH250715 0.372 9.909 21.393 0.9416 -0.3724 0.7489 +32031TIP3 H150716 0.400 10.000 21.406 -0.0435 0.0880 -0.2473 +32031TIP3 H250717 0.280 9.909 21.418 1.4237 -1.5856 2.7415 +32032TIP3 OH250718 6.577 6.241 0.869 0.2406 -0.1983 0.3106 +32032TIP3 H150719 6.653 6.184 0.875 0.9611 0.3893 -2.1833 +32032TIP3 H250720 6.577 6.272 0.779 -2.5202 0.4610 0.4469 +32033TIP3 OH250721 7.158 1.357 2.644 -0.4194 0.0760 -0.3216 +32033TIP3 H150722 7.161 1.290 2.575 -0.4919 0.2079 -0.4519 +32033TIP3 H250723 7.191 1.312 2.722 -1.6316 -0.4865 -0.1019 +32034TIP3 OH250724 3.768 5.398 19.635 0.2510 0.1346 -0.4737 +32034TIP3 H150725 3.792 5.307 19.622 -0.4082 -0.3950 1.6324 +32034TIP3 H250726 3.725 5.424 19.553 2.2823 -0.7689 -1.9033 +32035TIP3 OH250727 6.286 0.674 1.527 0.6289 -0.1717 -0.5177 +32035TIP3 H150728 6.249 0.741 1.584 -0.8326 -0.3679 -1.1997 +32035TIP3 H250729 6.354 0.633 1.581 -1.6579 -1.3547 1.7255 +32036TIP3 OH250730 0.531 7.358 0.401 -0.0946 0.3244 -0.4715 +32036TIP3 H150731 0.546 7.317 0.487 -1.8537 1.5092 0.4662 +32036TIP3 H250732 0.612 7.343 0.353 1.0175 -0.2454 1.4592 +32037TIP3 OH250733 4.014 10.553 21.317 0.2585 -0.0682 0.4030 +32037TIP3 H150734 4.010 10.474 21.370 2.3928 -0.6310 -0.1920 +32037TIP3 H250735 3.924 10.569 21.291 -0.6611 -0.6178 2.9218 +32038TIP3 OH250736 7.532 4.825 0.082 -0.2872 -0.0525 -0.2179 +32038TIP3 H150737 7.528 4.806 0.176 -1.5117 -1.1287 -0.4500 +32038TIP3 H250738 7.454 4.878 0.065 1.2150 2.2977 -0.2374 +32039TIP3 OH250739 8.337 7.407 19.973 -0.2641 0.4079 0.0961 +32039TIP3 H150740 8.257 7.447 20.007 -1.3914 -0.3877 -1.4831 +32039TIP3 H250741 8.373 7.473 19.913 -1.2864 -0.2718 -1.3232 +32040TIP3 OH250742 8.701 10.870 2.150 0.3403 -0.0241 0.1445 +32040TIP3 H150743 8.671 10.785 2.183 1.0675 -0.7352 -0.9537 +32040TIP3 H250744 8.796 10.866 2.157 0.3892 0.6168 -0.1153 +32041TIP3 OH250745 4.597 3.344 3.548 -0.1053 0.1344 -0.2138 +32041TIP3 H150746 4.574 3.330 3.456 -0.6753 0.1741 -0.0818 +32041TIP3 H250747 4.637 3.262 3.575 -1.4305 -0.4854 -0.0520 +32042TIP3 OH250748 7.954 2.960 0.863 -0.0347 -0.4550 -0.5385 +32042TIP3 H150749 8.005 2.883 0.837 -0.1366 -0.8299 0.3136 +32042TIP3 H250750 8.014 3.033 0.857 0.5925 -0.8778 0.3604 +32043TIP3 OH250751 3.912 7.548 20.293 0.5280 -0.3624 0.1823 +32043TIP3 H150752 3.874 7.462 20.313 2.0747 -1.2141 -0.4210 +32043TIP3 H250753 3.935 7.584 20.378 1.2659 -1.2208 0.3657 +32044TIP3 OH250754 2.313 2.501 20.190 0.2058 -0.0906 0.1611 +32044TIP3 H150755 2.283 2.412 20.209 2.0938 -0.4388 1.8880 +32044TIP3 H250756 2.370 2.490 20.114 -0.4152 -0.1438 -0.3120 +32045TIP3 OH250757 7.387 0.449 20.674 -0.5445 -0.2771 -0.2069 +32045TIP3 H150758 7.418 0.381 20.734 -2.2423 0.2551 1.3581 +32045TIP3 H250759 7.447 0.444 20.600 0.8316 -1.8649 0.9248 +32046TIP3 OH250760 1.084 7.611 19.220 0.2248 -0.3732 0.5906 +32046TIP3 H150761 1.099 7.517 19.221 0.8940 -0.3597 -2.1060 +32046TIP3 H250762 1.122 7.641 19.138 -1.0558 2.0878 0.8030 +32047TIP3 OH250763 3.989 10.653 1.549 -0.6242 -0.3064 0.4335 +32047TIP3 H150764 4.065 10.621 1.501 -0.3979 0.9967 -0.1095 +32047TIP3 H250765 4.022 10.671 1.637 0.5591 3.2124 -0.5814 +32048TIP3 OH250766 4.372 3.975 0.555 -0.0133 -0.3122 -0.3496 +32048TIP3 H150767 4.446 3.981 0.494 1.6379 0.1289 1.5581 +32048TIP3 H250768 4.410 3.999 0.639 -2.5093 0.4906 0.6245 +32049TIP3 OH250769 3.660 2.876 0.452 -0.1301 0.2460 0.7461 +32049TIP3 H150770 3.642 2.918 0.368 0.7603 -0.9142 -0.0489 +32049TIP3 H250771 3.587 2.816 0.465 0.6995 -0.9787 -0.1523 +32050TIP3 OH250772 4.529 11.365 0.743 -0.6377 -0.0355 -0.7626 +32050TIP3 H150773 4.508 11.437 0.683 0.3436 0.4815 -0.5116 +32050TIP3 H250774 4.615 11.334 0.714 -0.1319 0.2452 0.3895 +32051TIP3 OH250775 9.866 4.967 21.965 -0.2183 -0.5394 -0.5933 +32051TIP3 H150776 9.934 4.902 21.947 -0.0039 -0.3415 -0.4850 +32051TIP3 H250777 9.789 4.933 21.918 -0.1454 -0.9425 -0.4269 +32052TIP3 OH250778 8.283 10.587 19.517 -0.7219 -0.1640 -0.4139 +32052TIP3 H150779 8.273 10.494 19.497 -2.1003 0.4067 -2.8727 +32052TIP3 H250780 8.242 10.631 19.443 0.5063 2.4271 0.3355 +32053TIP3 OH250781 9.193 9.068 2.521 0.2120 0.1313 0.0085 +32053TIP3 H150782 9.142 8.997 2.482 1.8894 -0.4599 -1.2383 +32053TIP3 H250783 9.210 9.129 2.449 2.9619 -0.7361 -0.2042 +32054TIP3 OH250784 0.233 2.582 20.670 0.9569 0.6455 -0.0955 +32054TIP3 H150785 0.327 2.587 20.653 1.8990 0.6524 3.9336 +32054TIP3 H250786 0.219 2.493 20.703 0.3464 1.5987 2.4779 +32055TIP3 OH250787 3.318 9.442 22.236 -0.1002 -0.6483 0.6902 +32055TIP3 H150788 3.322 9.444 22.331 -0.2138 -2.4664 0.7666 +32055TIP3 H250789 3.256 9.371 22.216 -1.1397 0.5871 -0.7408 +32056TIP3 OH250790 2.626 0.500 2.009 0.3498 -0.1012 -1.0581 +32056TIP3 H150791 2.541 0.458 2.021 0.2221 0.6833 1.3998 +32056TIP3 H250792 2.651 0.480 1.919 0.1384 -5.0222 -0.2865 +32057TIP3 OH250793 1.527 4.085 1.420 0.2920 -0.0720 -0.7810 +32057TIP3 H150794 1.554 4.025 1.349 0.6796 -0.7247 -0.0976 +32057TIP3 H250795 1.552 4.172 1.388 -0.0534 -0.2905 -1.6868 +32058TIP3 OH250796 10.508 7.966 21.182 -0.0959 -0.0539 1.2489 +32058TIP3 H150797 10.528 7.960 21.089 -0.2026 1.7586 1.0606 +32058TIP3 H250798 10.548 7.888 21.221 2.5348 0.6138 0.1071 +32059TIP3 OH250799 4.897 0.463 21.715 -0.4663 0.2099 -0.6603 +32059TIP3 H150800 4.860 0.482 21.801 -0.7216 -0.0756 -0.7079 +32059TIP3 H250801 4.890 0.547 21.668 1.3810 0.8942 0.2053 +32060TIP3 OH250802 5.637 2.858 0.084 0.4529 0.1912 0.7462 +32060TIP3 H150803 5.662 2.946 0.054 1.8430 0.1527 1.7172 +32060TIP3 H250804 5.711 2.829 0.137 0.2901 -1.8245 -0.0449 +32061TIP3 OH250805 4.324 7.904 21.025 -0.3326 0.0218 0.0258 +32061TIP3 H150806 4.304 7.986 21.069 -3.2118 -0.8246 0.4771 +32061TIP3 H250807 4.270 7.839 21.070 -0.3330 -1.6020 -2.1785 +32062TIP3 OH250808 11.347 9.533 20.764 0.2397 0.1871 0.1820 +32062TIP3 H150809 11.382 9.585 20.692 -0.2752 1.1199 0.5848 +32062TIP3 H250810 11.252 9.530 20.748 0.4264 -2.3538 -0.9336 +32063TIP3 OH250811 5.234 8.502 1.745 0.5539 1.1888 1.2174 +32063TIP3 H150812 5.249 8.414 1.779 -0.6374 1.3386 2.1843 +32063TIP3 H250813 5.281 8.503 1.661 -0.5525 -0.8488 0.4844 +32064TIP3 OH250814 2.082 4.141 19.016 0.5812 0.4630 0.5221 +32064TIP3 H150815 2.072 4.187 19.100 2.8343 -0.2413 1.2622 +32064TIP3 H250816 2.175 4.117 19.013 0.2239 -0.9372 -1.4597 +32065TIP3 OH250817 8.657 1.691 2.801 0.1321 0.6284 0.0207 +32065TIP3 H150818 8.652 1.631 2.876 -1.1215 -0.6066 -1.0061 +32065TIP3 H250819 8.605 1.767 2.828 -0.0145 0.3562 0.5190 +32066TIP3 OH250820 4.289 9.861 2.488 -0.3746 0.1838 0.0450 +32066TIP3 H150821 4.311 9.845 2.579 -0.7718 -1.5961 -0.1283 +32066TIP3 H250822 4.290 9.774 2.448 0.8789 1.0195 -1.9090 +32067TIP3 OH250823 8.311 3.992 21.269 -0.7717 0.5198 -0.9392 +32067TIP3 H150824 8.404 3.983 21.288 -1.1464 -0.8887 0.4814 +32067TIP3 H250825 8.274 3.907 21.292 -2.6013 1.4428 -0.2413 +32068TIP3 OH250826 7.281 7.782 2.639 -0.0665 0.3151 -0.1514 +32068TIP3 H150827 7.350 7.844 2.662 -0.1434 0.7403 -1.0160 +32068TIP3 H250828 7.235 7.823 2.566 -2.0326 0.6314 1.1783 +32069TIP3 OH250829 7.179 4.208 19.867 0.1699 -0.0639 0.0637 +32069TIP3 H150830 7.178 4.112 19.863 0.8835 -0.0575 -0.4351 +32069TIP3 H250831 7.150 4.229 19.956 -2.1178 -0.6793 -0.4598 +32070TIP3 OH250832 9.344 6.111 20.387 0.4940 -0.8323 -0.2012 +32070TIP3 H150833 9.364 6.035 20.443 2.7808 -0.3907 -0.3276 +32070TIP3 H250834 9.288 6.167 20.441 1.6178 -1.0153 1.1910 +32071TIP3 OH250835 7.700 10.189 20.514 -0.1696 -0.8150 -0.0697 +32071TIP3 H150836 7.675 10.200 20.605 0.0793 -0.0815 -0.0852 +32071TIP3 H250837 7.794 10.202 20.512 -0.5593 3.7936 -1.0077 +32072TIP3 OH250838 11.154 8.784 21.462 0.4451 -0.1945 0.0102 +32072TIP3 H150839 11.182 8.695 21.439 2.2131 0.0641 0.9621 +32072TIP3 H250840 11.217 8.840 21.417 -1.1315 0.6584 -1.2400 +32073TIP3 OH250841 11.526 6.062 1.058 -0.9705 0.5036 0.5408 +32073TIP3 H150842 11.541 5.968 1.048 -1.2044 0.3477 1.6077 +32073TIP3 H250843 11.564 6.084 1.142 -4.1850 0.5901 2.1223 +32074TIP3 OH250844 11.070 7.714 22.031 0.6105 -0.1759 -0.8718 +32074TIP3 H150845 10.981 7.749 22.029 0.6059 -0.0781 0.1488 +32074TIP3 H250846 11.122 7.783 22.072 1.4229 0.2760 -2.5955 +32075TIP3 OH250847 4.665 7.890 1.690 0.5117 0.4047 0.5167 +32075TIP3 H150848 4.733 7.859 1.630 1.0839 1.1808 0.7485 +32075TIP3 H250849 4.674 7.833 1.767 -0.4218 -0.7914 -0.2273 +32076TIP3 OH250850 3.133 0.805 18.730 -0.3833 0.1708 0.0890 +32076TIP3 H150851 3.215 0.817 18.683 -0.8774 -0.6724 -1.0299 +32076TIP3 H250852 3.121 0.887 18.778 1.5610 -0.0381 1.0338 +32077TIP3 OH250853 0.542 10.184 2.741 -0.3763 0.6709 -0.3180 +32077TIP3 H150854 0.480 10.124 2.783 -0.0437 0.3745 -0.2402 +32077TIP3 H250855 0.487 10.244 2.691 -0.7388 0.5684 -0.0473 +32078TIP3 OH250856 3.049 1.689 2.070 -0.1353 0.2458 0.2663 +32078TIP3 H150857 3.021 1.648 1.988 1.4351 2.5689 -1.5680 +32078TIP3 H250858 2.968 1.711 2.115 -1.0414 -3.0275 0.5049 +32079TIP3 OH250859 4.348 8.461 2.653 -0.1302 -0.2733 0.3467 +32079TIP3 H150860 4.333 8.404 2.577 1.7290 -0.1019 -0.1958 +32079TIP3 H250861 4.443 8.457 2.667 0.0745 2.6340 0.3043 +32080TIP3 OH250862 10.577 1.982 21.156 -0.0781 -0.1681 -0.2402 +32080TIP3 H150863 10.660 1.973 21.203 1.1251 -0.0267 -2.2596 +32080TIP3 H250864 10.565 1.898 21.111 -0.6728 0.0673 -0.5379 +32081TIP3 OH250865 4.663 5.945 20.811 0.8561 -0.0270 0.7836 +32081TIP3 H150866 4.621 6.014 20.863 -0.8057 0.1074 -0.6323 +32081TIP3 H250867 4.727 5.992 20.757 0.1789 0.3575 0.2887 +32082TIP3 OH250868 2.406 2.877 19.155 -0.0372 -0.4577 1.1960 +32082TIP3 H150869 2.497 2.861 19.179 1.3355 0.6704 -2.4662 +32082TIP3 H250870 2.389 2.818 19.081 -1.2934 1.1923 0.0626 +32083TIP3 OH250871 1.483 9.731 1.941 -0.4103 0.2137 -0.2733 +32083TIP3 H150872 1.565 9.780 1.950 -0.7932 0.9486 -0.7338 +32083TIP3 H250873 1.437 9.747 2.024 1.2803 -2.8845 1.4744 +32084TIP3 OH250874 9.757 8.111 0.400 -0.1897 -0.1848 -0.1120 +32084TIP3 H150875 9.713 8.130 0.317 0.5021 1.4241 -0.1495 +32084TIP3 H250876 9.745 8.191 0.452 1.3265 -0.3018 0.4600 +32085TIP3 OH250877 7.034 7.332 19.869 -0.1155 0.5608 -0.2238 +32085TIP3 H150878 6.963 7.311 19.929 -1.1974 0.2380 -1.5649 +32085TIP3 H250879 7.064 7.247 19.836 -1.6175 0.8037 -2.4205 +32086TIP3 OH250880 7.605 0.078 20.567 0.9670 0.4771 0.1654 +32086TIP3 H150881 7.532 0.101 20.509 -0.4806 0.3204 1.8484 +32086TIP3 H250882 7.614 -0.017 20.557 -0.6390 0.1310 1.6518 +32087TIP3 OH250883 5.367 0.101 2.351 -0.0366 -0.1415 0.1224 +32087TIP3 H150884 5.330 0.057 2.428 -0.4497 -2.3406 -1.2345 +32087TIP3 H250885 5.450 0.056 2.334 -1.0311 -1.3707 -2.0084 +32088TIP3 OH250886 9.586 4.398 20.601 0.7218 0.1721 -0.0017 +32088TIP3 H150887 9.532 4.477 20.610 -0.3322 -0.6604 1.4804 +32088TIP3 H250888 9.565 4.364 20.514 -3.2507 -1.4909 1.3696 +32089TIP3 OH250889 2.039 0.249 0.453 -0.2427 -0.7997 -0.0648 +32089TIP3 H150890 1.996 0.216 0.374 -0.5949 -2.4400 0.7676 +32089TIP3 H250891 2.102 0.180 0.476 0.5866 0.1275 0.5162 +32090TIP3 OH250892 10.445 8.841 2.744 0.3743 -0.2738 -0.1788 +32090TIP3 H150893 10.415 8.922 2.785 0.0565 0.2139 -1.3366 +32090TIP3 H250894 10.386 8.774 2.777 -0.0915 0.1661 -0.1078 +32091TIP3 OH250895 6.450 1.070 21.954 -0.4117 -0.2179 -0.4137 +32091TIP3 H150896 6.514 1.004 21.979 -0.4853 -0.0760 0.1651 +32091TIP3 H250897 6.484 1.108 21.873 0.2517 -0.1219 -0.0921 +32092TIP3 OH250898 6.960 5.697 2.628 0.0717 0.0652 0.2583 +32092TIP3 H150899 6.919 5.765 2.682 1.7941 0.9802 0.5110 +32092TIP3 H250900 7.050 5.728 2.616 0.3443 -1.2098 -1.3177 +32093TIP3 OH250901 6.098 5.648 4.972 0.1828 0.7868 -0.2127 +32093TIP3 H150902 6.127 5.735 5.000 1.2224 1.1335 -2.1539 +32093TIP3 H250903 6.050 5.665 4.890 -0.9492 -0.3344 0.1955 +32094TIP3 OH250904 1.113 3.298 0.084 -0.1116 -0.0064 0.0736 +32094TIP3 H150905 1.062 3.368 0.042 -1.7053 -1.0581 0.2166 +32094TIP3 H250906 1.188 3.344 0.122 -0.7057 1.5219 -0.5026 +32095TIP3 OH250907 0.937 8.490 1.700 0.1002 -0.5302 0.3028 +32095TIP3 H150908 0.975 8.570 1.738 -1.1611 0.2148 0.0283 +32095TIP3 H250909 0.917 8.435 1.776 -2.0228 0.7819 0.7860 +32096TIP3 OH250910 7.523 6.576 2.716 0.4147 0.1178 -0.2383 +32096TIP3 H150911 7.457 6.544 2.778 1.4132 -3.1389 -0.6125 +32096TIP3 H250912 7.481 6.647 2.668 -1.3262 0.8993 2.2721 +32097TIP3 OH250913 1.171 7.732 20.616 -0.1936 -0.2689 0.1912 +32097TIP3 H150914 1.256 7.718 20.576 -0.2157 1.4018 -0.5474 +32097TIP3 H250915 1.125 7.649 20.607 1.5445 -1.3828 1.1586 +32098TIP3 OH250916 8.527 9.142 2.573 0.3014 -0.1505 -0.4024 +32098TIP3 H150917 8.585 9.102 2.508 0.2139 -2.1365 0.6745 +32098TIP3 H250918 8.476 9.069 2.609 -0.4419 1.0428 1.1132 +32099TIP3 OH250919 4.821 11.148 1.679 0.3284 0.4812 -0.5319 +32099TIP3 H150920 4.770 11.222 1.711 0.5735 0.7592 -0.7851 +32099TIP3 H250921 4.780 11.125 1.595 0.7644 0.8660 -0.8602 +32100TIP3 OH250922 5.345 7.511 21.255 -0.6028 -0.1139 0.1784 +32100TIP3 H150923 5.414 7.562 21.213 -1.2404 -0.0812 -0.8617 +32100TIP3 H250924 5.374 7.503 21.346 0.3314 0.6507 -0.0284 +32101TIP3 OH250925 5.161 2.774 22.163 -0.1242 -0.1654 0.3134 +32101TIP3 H150926 5.191 2.714 22.231 -1.4971 -1.1243 0.1295 +32101TIP3 H250927 5.126 2.850 22.211 0.6126 -0.0007 0.5922 +32102TIP3 OH250928 7.581 8.505 20.725 0.7015 0.2929 0.0366 +32102TIP3 H150929 7.594 8.422 20.679 -0.9567 0.5628 -1.0130 +32102TIP3 H250930 7.503 8.490 20.779 0.7985 0.9485 0.3591 +32103TIP3 OH250931 7.141 9.684 3.179 -0.0754 0.1513 0.1241 +32103TIP3 H150932 7.061 9.636 3.198 0.7177 -1.0920 0.4247 +32103TIP3 H250933 7.161 9.731 3.260 -0.5609 0.5834 0.0022 +32104TIP3 OH250934 4.673 2.939 21.072 0.1701 0.0945 0.5310 +32104TIP3 H150935 4.594 2.992 21.067 -0.3424 -0.7039 -0.1742 +32104TIP3 H250936 4.722 2.961 20.992 -0.2722 -0.8159 -0.0091 +32105TIP3 OH250937 1.949 1.931 0.957 -0.4982 0.5516 -0.1025 +32105TIP3 H150938 2.018 1.949 0.894 0.9701 0.4504 1.3939 +32105TIP3 H250939 1.868 1.958 0.914 0.0638 -1.9721 -3.0404 +32106TIP3 OH250940 3.190 0.061 19.476 -0.0868 -0.1832 -0.0222 +32106TIP3 H150941 3.127 0.004 19.431 -0.4095 1.0916 -1.2597 +32106TIP3 H250942 3.135 0.119 19.528 0.1946 -0.4469 0.5723 +32107TIP3 OH250943 11.109 5.852 21.704 -0.3626 0.0840 -0.5391 +32107TIP3 H150944 11.122 5.945 21.683 -0.9284 0.4387 0.6044 +32107TIP3 H250945 11.104 5.850 21.800 0.5220 -1.2526 -0.5022 +32108TIP3 OH250946 8.116 2.668 20.273 0.7643 0.4615 0.1406 +32108TIP3 H150947 8.148 2.594 20.325 0.7447 -0.2476 -0.8252 +32108TIP3 H250948 8.115 2.635 20.183 -2.0602 0.6247 0.0016 +32109TIP3 OH250949 10.598 3.337 20.920 -0.3233 0.0403 0.5681 +32109TIP3 H150950 10.678 3.385 20.901 0.6554 -0.4273 3.0865 +32109TIP3 H250951 10.614 3.249 20.886 -0.8563 0.5976 -1.2267 +32110TIP3 OH250952 6.562 2.972 1.868 0.2470 0.4986 0.2434 +32110TIP3 H150953 6.476 2.938 1.894 0.9802 -1.1335 0.6657 +32110TIP3 H250954 6.565 2.961 1.773 -0.6226 2.1377 -0.0213 +32111TIP3 OH250955 2.634 4.595 0.747 -0.3691 -0.0070 0.3984 +32111TIP3 H150956 2.582 4.637 0.678 -2.7061 -1.9549 0.8279 +32111TIP3 H250957 2.669 4.516 0.706 2.8158 1.4691 -0.0104 +32112TIP3 OH250958 4.439 8.314 1.777 0.1684 -0.5456 -0.4217 +32112TIP3 H150959 4.497 8.237 1.783 -1.2117 -1.5200 1.6665 +32112TIP3 H250960 4.408 8.328 1.867 0.6078 2.7067 -0.6486 +32113TIP3 OH250961 4.990 5.165 0.366 -0.1919 0.2463 0.1711 +32113TIP3 H150962 5.078 5.198 0.388 -0.6076 0.6591 1.2982 +32113TIP3 H250963 4.998 5.070 0.374 0.0698 0.3037 0.6194 +32114TIP3 OH250964 6.326 11.126 1.661 -0.2313 -0.2657 -0.9723 +32114TIP3 H150965 6.256 11.077 1.616 -0.6764 0.4410 -1.0765 +32114TIP3 H250966 6.286 11.211 1.680 0.1162 -0.3861 0.3355 +32115TIP3 OH250967 7.147 10.664 2.321 -0.8129 -0.0678 0.0943 +32115TIP3 H150968 7.076 10.635 2.378 -1.0448 0.7463 0.2406 +32115TIP3 H250969 7.115 10.648 2.232 -0.5429 -1.1298 0.1770 +32116TIP3 OH250970 10.518 11.298 0.844 -0.0813 0.0361 -0.3355 +32116TIP3 H150971 10.543 11.384 0.879 0.0179 0.1018 -0.5673 +32116TIP3 H250972 10.449 11.268 0.903 0.9615 -0.4205 0.6834 +32117TIP3 OH250973 9.579 10.916 22.101 -0.3303 0.0390 0.0998 +32117TIP3 H150974 9.495 10.877 22.127 0.9567 -2.0481 1.4814 +32117TIP3 H250975 9.593 10.987 22.163 -1.1202 0.4929 -0.2312 +32118TIP3 OH250976 10.541 3.324 2.962 -0.2108 -0.2753 -0.2118 +32118TIP3 H150977 10.570 3.371 2.884 -0.0614 -0.0716 -0.0312 +32118TIP3 H250978 10.447 3.342 2.967 0.1088 1.2338 0.7028 +32119TIP3 OH250979 8.786 5.141 1.093 -0.1004 0.0243 0.0105 +32119TIP3 H150980 8.853 5.137 1.025 0.2723 1.1369 0.2871 +32119TIP3 H250981 8.823 5.092 1.166 -0.4971 -1.1627 -0.5575 +32120TIP3 OH250982 0.867 6.202 21.724 0.5260 0.1726 -0.4218 +32120TIP3 H150983 0.892 6.137 21.790 2.6725 1.0368 -0.2883 +32120TIP3 H250984 0.911 6.282 21.753 -1.4273 1.5215 -0.9880 +32121TIP3 OH250985 9.076 0.717 22.186 0.1906 -0.3790 0.6711 +32121TIP3 H150986 9.144 0.665 22.143 -0.8838 -0.7592 -0.6301 +32121TIP3 H250987 9.114 0.804 22.196 1.1172 -0.7685 0.5931 +32122TIP3 OH250988 3.079 6.026 20.558 -0.1063 0.7735 -0.6693 +32122TIP3 H150989 3.158 5.993 20.514 0.6774 0.1059 1.1530 +32122TIP3 H250990 3.029 5.948 20.579 -0.0461 1.0061 0.3752 +32123TIP3 OH250991 1.022 9.832 20.586 -0.6132 0.0330 -0.1541 +32123TIP3 H150992 0.981 9.918 20.598 0.2039 0.4729 -0.4206 +32123TIP3 H250993 0.981 9.776 20.651 1.1395 1.4269 2.2947 +32124TIP3 OH250994 4.930 6.330 0.994 0.3508 -0.7727 0.4888 +32124TIP3 H150995 4.899 6.285 0.915 4.0343 -1.7768 -0.5823 +32124TIP3 H250996 4.900 6.276 1.067 -1.2705 -1.0099 -0.3101 +32125TIP3 OH250997 9.465 8.425 0.411 0.6061 -0.1339 0.1970 +32125TIP3 H150998 9.450 8.422 0.506 -1.7872 0.8726 -0.0741 +32125TIP3 H250999 9.473 8.518 0.391 0.1025 -0.2716 -0.7085 +32126TIP3 OH251000 9.313 7.923 20.052 -0.3788 -0.1952 -0.3350 +32126TIP3 H151001 9.381 7.990 20.047 -1.4772 0.9160 -0.9556 +32126TIP3 H251002 9.251 7.955 20.117 -0.7137 -0.8117 -0.3379 +32127TIP3 OH251003 3.260 0.074 21.720 -0.6150 -0.3336 0.0833 +32127TIP3 H151004 3.317 0.046 21.649 -0.9241 -0.3321 -0.1640 +32127TIP3 H251005 3.194 0.005 21.727 -1.1184 0.1048 -0.2343 +32128TIP3 OH251006 11.226 8.337 22.383 -0.3417 0.2625 0.1025 +32128TIP3 H151007 11.290 8.266 22.375 -1.8684 -1.1757 0.1373 +32128TIP3 H251008 11.186 8.324 22.469 -1.5090 0.3807 -0.3989 +32129TIP3 OH251009 5.545 9.617 3.060 -0.0790 -0.0955 0.1791 +32129TIP3 H151010 5.614 9.662 3.012 -1.0103 1.5522 0.2917 +32129TIP3 H251011 5.544 9.529 3.024 0.2380 0.6639 -1.8113 +32130TIP3 OH251012 8.723 8.547 3.212 -0.1446 -1.0663 -0.0523 +32130TIP3 H151013 8.719 8.510 3.300 2.4828 0.7331 0.9522 +32130TIP3 H251014 8.742 8.472 3.156 0.6406 -1.9117 1.2763 +32131TIP3 OH251015 0.262 5.998 0.459 -0.2399 -0.0440 0.5873 +32131TIP3 H151016 0.315 6.034 0.388 1.0643 -0.1924 1.4516 +32131TIP3 H251017 0.192 6.062 0.472 0.6050 0.9399 0.4339 +32132TIP3 OH251018 1.770 5.164 1.725 -0.2767 0.2613 0.0676 +32132TIP3 H151019 1.797 5.245 1.682 0.5595 -0.4346 -0.7697 +32132TIP3 H251020 1.691 5.138 1.677 0.7727 -0.6262 -1.2619 +32133TIP3 OH251021 0.916 9.278 3.498 0.1839 -0.3289 -0.2717 +32133TIP3 H151022 1.004 9.243 3.488 0.6482 0.6671 0.2361 +32133TIP3 H251023 0.865 9.205 3.534 0.7245 -0.9898 -0.8212 +32134TIP3 OH251024 7.737 1.016 1.701 0.0223 -0.2535 -0.0468 +32134TIP3 H151025 7.655 1.034 1.748 -0.8591 -0.8990 -1.2966 +32134TIP3 H251026 7.745 1.088 1.638 1.0331 0.4298 0.8252 +32135TIP3 OH251027 10.265 6.516 19.822 0.2833 -0.0998 -0.6105 +32135TIP3 H151028 10.180 6.560 19.812 0.0774 0.2304 1.8586 +32135TIP3 H251029 10.317 6.576 19.874 2.3544 -0.0025 -2.6474 +32136TIP3 OH251030 4.601 7.552 21.627 0.0124 -0.4709 0.4446 +32136TIP3 H151031 4.518 7.539 21.582 -0.5825 1.6694 0.8046 +32136TIP3 H251032 4.662 7.492 21.583 -0.8742 0.4357 -2.2399 +32137TIP3 OH251033 0.249 1.460 0.619 0.1067 -0.3049 -0.6032 +32137TIP3 H151034 0.239 1.433 0.528 1.1367 -2.0192 -0.2694 +32137TIP3 H251035 0.292 1.385 0.661 -1.0885 0.1050 1.4761 +32138TIP3 OH251036 9.105 9.446 19.445 0.1721 0.4791 0.2501 +32138TIP3 H151037 9.018 9.432 19.408 0.3359 -2.6528 0.8000 +32138TIP3 H251038 9.162 9.458 19.369 -0.2773 -0.7432 -0.3077 +32139TIP3 OH251039 4.200 4.772 3.732 0.4393 0.1715 0.2774 +32139TIP3 H151040 4.152 4.800 3.654 -0.0776 1.4077 0.9980 +32139TIP3 H251041 4.225 4.682 3.715 -2.4508 -0.6851 -0.0146 +32140TIP3 OH251042 2.795 7.140 2.921 0.0588 -0.2586 -0.2721 +32140TIP3 H151043 2.824 7.049 2.921 0.0557 -0.2598 -0.2408 +32140TIP3 H251044 2.770 7.158 3.011 -1.2626 -0.6384 -0.5462 +32141TIP3 OH251045 6.840 10.414 1.144 0.3909 -0.2117 -0.1407 +32141TIP3 H151046 6.915 10.377 1.097 -0.1012 0.4684 -1.5381 +32141TIP3 H251047 6.769 10.351 1.129 -0.1623 0.7025 -1.6274 +32142TIP3 OH251048 9.137 7.057 1.536 0.1577 0.2499 0.0568 +32142TIP3 H151049 9.227 7.053 1.503 0.3524 1.3192 0.4326 +32142TIP3 H251050 9.143 7.023 1.625 -0.1720 -1.5525 -0.5772 +32143TIP3 OH251051 6.301 5.904 4.939 -0.4126 0.1549 0.2147 +32143TIP3 H151052 6.381 5.955 4.932 -0.7328 0.6167 -0.1860 +32143TIP3 H251053 6.232 5.964 4.910 -0.6681 -0.8513 -1.4516 +32144TIP3 OH251054 10.760 1.147 0.432 -0.2157 -0.3202 -0.2072 +32144TIP3 H151055 10.792 1.118 0.346 -0.1013 -0.0548 -0.2526 +32144TIP3 H251056 10.696 1.080 0.457 0.2314 -0.7524 -0.2009 +32145TIP3 OH251057 6.368 6.081 3.714 -0.1106 -0.0295 -0.3483 +32145TIP3 H151058 6.310 6.022 3.761 -0.6274 -0.6181 -1.6648 +32145TIP3 H251059 6.421 6.023 3.659 -0.0190 0.6632 -1.0157 +32146TIP3 OH251060 9.595 6.981 1.264 -0.2431 0.1505 -0.1489 +32146TIP3 H151061 9.672 6.988 1.320 -0.9117 -3.8293 1.5397 +32146TIP3 H251062 9.629 6.953 1.179 0.2786 -0.7884 0.3558 +32147TIP3 OH251063 4.311 9.153 2.666 0.2103 -0.6658 0.0966 +32147TIP3 H151064 4.342 9.232 2.622 -1.6104 -0.3140 -0.6455 +32147TIP3 H251065 4.298 9.179 2.757 2.0479 -0.8414 0.4385 +32148TIP3 OH251066 9.282 4.679 2.563 0.4906 -0.0069 -0.5074 +32148TIP3 H151067 9.219 4.682 2.635 -0.1556 -0.9197 -1.0221 +32148TIP3 H251068 9.277 4.590 2.529 0.3112 0.5616 -2.0894 +32149TIP3 OH251069 4.264 2.705 1.264 0.2093 0.3859 -0.0626 +32149TIP3 H151070 4.271 2.625 1.211 -0.0554 -0.4309 1.1157 +32149TIP3 H251071 4.172 2.729 1.260 -0.0598 -0.4116 1.0653 +32150TIP3 OH251072 7.956 10.022 20.327 -0.4875 -0.8007 0.3929 +32150TIP3 H151073 7.938 9.999 20.236 -1.2083 0.3255 0.2350 +32150TIP3 H251074 8.013 10.098 20.323 1.4357 -2.1524 0.9060 +32151TIP3 OH251075 2.012 1.472 19.628 0.2668 -0.3507 -0.1842 +32151TIP3 H151076 1.971 1.499 19.710 0.3282 -2.2537 0.5228 +32151TIP3 H251077 2.105 1.488 19.642 0.4250 -1.7664 0.6359 +32152TIP3 OH251078 8.672 9.140 18.474 -0.2344 -0.4281 0.0646 +32152TIP3 H151079 8.703 9.176 18.391 0.4586 -1.7229 -0.2608 +32152TIP3 H251080 8.605 9.075 18.449 0.2027 -1.0548 0.4849 +32153TIP3 OH251081 9.447 5.210 3.060 -0.0639 0.0185 -0.4412 +32153TIP3 H151082 9.454 5.290 3.111 2.4988 -0.4855 0.1770 +32153TIP3 H251083 9.522 5.213 3.001 -0.3918 -1.5165 -0.9826 +32154TIP3 OH251084 6.432 9.992 0.189 0.8471 -0.2423 0.1360 +32154TIP3 H151085 6.469 9.997 0.101 -1.2084 1.5281 -0.7099 +32154TIP3 H251086 6.345 9.954 0.177 0.8485 -0.7631 1.5406 +32155TIP3 OH251087 2.967 9.820 0.898 0.2302 -0.3799 -0.4633 +32155TIP3 H151088 2.944 9.828 0.806 0.5367 -1.9811 -0.7172 +32155TIP3 H251089 3.018 9.739 0.903 0.4957 -0.1535 1.0612 +32156TIP3 OH251090 2.477 0.318 20.767 0.2682 0.3923 -0.0474 +32156TIP3 H151091 2.417 0.366 20.824 -0.3250 2.4616 -2.2559 +32156TIP3 H251092 2.425 0.244 20.735 -0.1922 0.6025 0.2020 +32157TIP3 OH251093 9.637 7.388 20.710 -0.0747 0.2003 0.2067 +32157TIP3 H151094 9.673 7.400 20.798 1.6514 0.4189 -0.5058 +32157TIP3 H251095 9.713 7.370 20.655 -1.3339 -2.3108 -0.8631 +32158TIP3 OH251096 9.534 1.400 2.405 -0.4797 0.4295 0.3977 +32158TIP3 H151097 9.448 1.431 2.433 -0.3383 -0.0942 1.4996 +32158TIP3 H251098 9.537 1.417 2.311 -2.0774 -0.2195 0.2011 +32159TIP3 OH251099 1.974 11.415 19.582 -0.1005 0.0846 -0.2697 +32159TIP3 H151100 2.024 11.417 19.500 1.8702 0.5476 0.8686 +32159TIP3 H251101 1.979 11.505 19.614 -1.0057 -0.0572 0.2775 +32160TIP3 OH251102 3.344 11.115 19.213 -0.3697 0.1664 -0.0413 +32160TIP3 H151103 3.372 11.122 19.304 -0.4872 -0.6016 0.0653 +32160TIP3 H251104 3.425 11.099 19.164 -0.5379 -2.0494 0.2677 +32161TIP3 OH251105 0.174 7.343 20.967 0.1599 -0.5217 0.4862 +32161TIP3 H151106 0.098 7.343 21.025 -2.6684 -0.0912 -2.8399 +32161TIP3 H251107 0.203 7.434 20.965 0.2414 -0.5298 1.1257 +32162TIP3 OH251108 7.362 0.153 2.075 0.1227 0.9375 0.0273 +32162TIP3 H151109 7.418 0.205 2.017 0.1688 -0.3688 -1.1581 +32162TIP3 H251110 7.421 0.086 2.111 -0.1968 0.9270 0.5379 +32163TIP3 OH251111 3.653 8.331 4.180 0.6958 0.4229 0.2997 +32163TIP3 H151112 3.639 8.337 4.085 1.6906 1.9070 0.2140 +32163TIP3 H251113 3.570 8.360 4.218 0.7665 1.2171 -0.1324 +32164TIP3 OH251114 2.972 3.854 2.166 0.1285 -0.0778 -0.3230 +32164TIP3 H151115 2.965 3.770 2.212 2.2635 -0.7267 -1.0608 +32164TIP3 H251116 2.889 3.863 2.119 -1.1144 -0.5716 1.6609 +32165TIP3 OH251117 6.924 1.147 19.910 0.3869 0.1976 0.1959 +32165TIP3 H151118 6.870 1.145 19.831 -0.3757 -1.9352 0.7056 +32165TIP3 H251119 7.014 1.148 19.878 0.0816 -0.0538 -0.6969 +32166TIP3 OH251120 1.671 6.864 22.433 0.2987 0.2632 0.4176 +32166TIP3 H151121 1.692 6.924 22.361 0.4907 -0.7197 -0.3747 +32166TIP3 H251122 1.753 6.855 22.481 0.6473 -0.4205 -0.2814 +32167TIP3 OH251123 6.822 11.099 3.643 0.4685 -0.5199 -0.1190 +32167TIP3 H151124 6.790 11.172 3.695 -1.0842 -2.2104 1.4559 +32167TIP3 H251125 6.746 11.072 3.591 1.2829 -0.4587 -1.3661 +32168TIP3 OH251126 9.188 1.510 20.617 -0.3853 0.4064 -0.3613 +32168TIP3 H151127 9.210 1.507 20.524 -1.4569 1.5509 -0.6745 +32168TIP3 H251128 9.120 1.444 20.628 -0.1594 0.1718 -0.3451 +32169TIP3 OH251129 4.622 3.615 3.516 0.2623 -0.2843 -0.1426 +32169TIP3 H151130 4.695 3.613 3.578 0.9281 0.4349 -0.8697 +32169TIP3 H251131 4.599 3.523 3.502 1.2923 -0.5447 -0.1888 +32170TIP3 OH251132 0.411 0.332 18.932 0.0052 -0.4663 0.1589 +32170TIP3 H151133 0.395 0.256 18.987 -0.7889 0.3059 1.0215 +32170TIP3 H251134 0.339 0.332 18.869 -1.5293 1.0015 1.8069 +32171TIP3 OH251135 7.986 8.074 2.868 -0.6937 -0.5882 0.0028 +32171TIP3 H151136 7.985 8.170 2.872 -1.5945 -0.6374 2.2579 +32171TIP3 H251137 8.049 8.054 2.799 -1.3547 1.6257 -1.3687 +32172TIP3 OH251138 10.463 0.455 0.329 -0.5775 0.0712 0.1837 +32172TIP3 H151139 10.399 0.411 0.274 -1.5005 -0.6412 1.7650 +32172TIP3 H251140 10.432 0.442 0.418 1.6401 -0.0986 1.0053 +32173TIP3 OH251141 5.534 9.679 19.762 -0.2285 -0.1704 -0.1036 +32173TIP3 H151142 5.477 9.737 19.812 -1.1950 -0.5049 -0.7801 +32173TIP3 H251143 5.483 9.598 19.752 0.4294 -0.5382 -0.5765 +32174TIP3 OH251144 8.409 6.519 1.963 0.2181 -0.2404 -0.4751 +32174TIP3 H151145 8.314 6.520 1.951 0.2334 0.1569 -0.5797 +32174TIP3 H251146 8.427 6.601 2.009 0.4285 -0.6604 0.1919 +32175TIP3 OH251147 6.611 8.936 20.672 -0.5673 0.4187 0.1174 +32175TIP3 H151148 6.619 8.862 20.612 2.5413 -0.6774 1.7039 +32175TIP3 H251149 6.539 8.912 20.730 1.2976 -2.1819 1.5144 +32176TIP3 OH251150 -0.006 0.850 20.649 -0.5212 0.2223 -0.6125 +32176TIP3 H151151 -0.035 0.880 20.562 -2.0282 1.1329 0.1580 +32176TIP3 H251152 0.043 0.924 20.684 0.5098 -0.3324 -0.8720 +32177TIP3 OH251153 1.751 4.790 1.721 -0.3816 0.0506 0.0884 +32177TIP3 H151154 1.807 4.864 1.743 0.7226 -1.3929 2.5071 +32177TIP3 H251155 1.666 4.810 1.762 -0.8608 1.0072 -1.2997 +32178TIP3 OH251156 1.683 3.797 2.915 -0.4010 -0.1386 -0.2143 +32178TIP3 H151157 1.680 3.715 2.867 0.0539 0.3244 -1.0714 +32178TIP3 H251158 1.734 3.777 2.994 -2.3910 -1.2632 0.8545 +32179TIP3 OH251159 5.939 5.488 0.263 -0.6040 0.2833 0.2223 +32179TIP3 H151160 5.908 5.398 0.251 0.9434 -0.3769 0.8781 +32179TIP3 H251161 6.001 5.501 0.191 -1.3691 1.1054 -0.3048 +32180TIP3 OH251162 7.936 4.790 4.406 -0.4738 0.4722 0.0679 +32180TIP3 H151163 7.974 4.875 4.387 -0.9509 0.2557 -2.1148 +32180TIP3 H251164 7.847 4.809 4.435 0.5513 0.8649 3.3429 +32181TIP3 OH251165 10.262 0.157 1.612 -0.2772 0.5428 0.0364 +32181TIP3 H151166 10.219 0.242 1.627 -0.3376 0.4189 0.5791 +32181TIP3 H251167 10.218 0.097 1.672 0.1713 0.2609 0.0912 +32182TIP3 OH251168 7.936 6.510 21.126 -0.1344 -0.3325 -0.5686 +32182TIP3 H151169 7.999 6.560 21.178 0.3885 -2.2797 0.7754 +32182TIP3 H251170 7.868 6.574 21.104 0.4674 0.9727 1.1047 +32183TIP3 OH251171 4.335 0.622 22.317 -0.3453 0.0318 0.0876 +32183TIP3 H151172 4.297 0.588 22.235 1.4597 -0.3365 -0.6416 +32183TIP3 H251173 4.325 0.550 22.379 0.1843 -0.5059 -0.4300 +32184TIP3 OH251174 7.785 5.204 4.097 -0.3436 0.4233 0.2172 +32184TIP3 H151175 7.718 5.269 4.073 -1.7954 -0.5966 1.4011 +32184TIP3 H251176 7.736 5.125 4.118 1.2850 -0.5142 0.6437 +32185TIP3 OH251177 2.129 3.455 2.248 0.1834 -0.2665 0.2160 +32185TIP3 H151178 2.073 3.488 2.318 -1.3126 1.6017 -1.7342 +32185TIP3 H251179 2.138 3.362 2.266 -2.7252 -0.4329 1.2129 +32186TIP3 OH251180 5.658 7.865 1.352 0.1501 -0.1709 -0.0525 +32186TIP3 H151181 5.581 7.893 1.302 0.9186 1.2263 -0.5219 +32186TIP3 H251182 5.696 7.796 1.299 -0.9544 -1.1194 0.3570 +32187TIP3 OH251183 9.950 2.988 21.770 -0.4287 -0.1924 0.1314 +32187TIP3 H151184 10.012 3.044 21.818 -0.3871 0.3578 -0.5624 +32187TIP3 H251185 9.997 2.963 21.691 -0.8828 -0.2660 -0.1130 +32188TIP3 OH251186 9.363 3.564 19.601 -0.3715 -0.1765 0.1473 +32188TIP3 H151187 9.360 3.604 19.514 1.7967 -0.9748 -0.3621 +32188TIP3 H251188 9.440 3.603 19.642 -1.2828 0.0700 1.6901 +32189TIP3 OH251189 9.655 5.688 1.984 0.4402 0.0015 -0.0528 +32189TIP3 H151190 9.622 5.612 1.937 0.1974 1.3397 -2.1784 +32189TIP3 H251191 9.624 5.676 2.074 -0.7121 -1.7436 -0.6366 +32190TIP3 OH251192 0.207 0.934 20.077 -0.1453 0.3536 -0.1066 +32190TIP3 H151193 0.123 0.896 20.051 -0.2285 1.2444 -1.2147 +32190TIP3 H251194 0.194 0.960 20.168 -1.2097 0.8528 -0.3835 +32191TIP3 OH251195 0.079 8.363 0.811 0.1805 -0.4784 -0.2810 +32191TIP3 H151196 0.149 8.426 0.800 -1.8315 1.5348 -2.7053 +32191TIP3 H251197 0.020 8.404 0.874 -1.3665 0.4161 -2.2114 +32192TIP3 OH251198 7.071 4.539 21.310 0.5391 0.1945 0.0875 +32192TIP3 H151199 7.105 4.613 21.361 -2.4119 0.8925 1.2502 +32192TIP3 H251200 6.996 4.575 21.263 -0.0910 -1.7259 -0.4756 +32193TIP3 OH251201 9.877 5.532 1.309 -0.5513 0.5677 -0.1060 +32193TIP3 H151202 9.913 5.558 1.394 1.2159 -2.1998 0.1177 +32193TIP3 H251203 9.950 5.539 1.248 -1.2284 0.4798 -0.9559 +32194TIP3 OH251204 7.025 3.763 0.118 0.6040 -0.5068 0.3050 +32194TIP3 H151205 6.969 3.714 0.178 -0.3597 -0.6525 -0.6759 +32194TIP3 H251206 6.974 3.841 0.096 2.4323 1.4401 2.4716 +32195TIP3 OH251207 8.460 5.107 21.823 -0.1894 0.3686 -0.4290 +32195TIP3 H151208 8.394 5.140 21.883 -1.4447 0.7367 -1.9302 +32195TIP3 H251209 8.465 5.013 21.842 -1.5846 0.2238 -0.6566 +32196TIP3 OH251210 3.147 10.890 2.033 0.4105 0.3332 -0.5990 +32196TIP3 H151211 3.240 10.897 2.014 0.2364 0.4081 -1.4773 +32196TIP3 H251212 3.141 10.890 2.128 1.2483 1.0975 -0.5414 +32197TIP3 OH251213 1.684 10.521 2.007 -0.1697 0.5414 0.0765 +32197TIP3 H151214 1.664 10.470 2.086 -0.2059 -0.9332 -0.8384 +32197TIP3 H251215 1.670 10.612 2.033 -1.2559 0.0254 1.4498 +32198TIP3 OH251216 0.790 8.694 1.203 0.9860 0.0309 -0.0048 +32198TIP3 H151217 0.846 8.750 1.149 -0.5961 1.4546 -0.2669 +32198TIP3 H251218 0.800 8.728 1.292 1.0450 -0.1302 0.0495 +32199TIP3 OH251219 8.657 1.842 19.278 -0.2594 0.1775 0.0343 +32199TIP3 H151220 8.618 1.791 19.348 -2.0656 0.6891 -0.5578 +32199TIP3 H251221 8.659 1.784 19.202 -0.7389 0.4451 -0.1858 +32200TIP3 OH251222 4.913 5.820 3.169 -0.5389 0.0583 -0.2715 +32200TIP3 H151223 4.981 5.788 3.110 1.2554 2.4995 0.2940 +32200TIP3 H251224 4.861 5.881 3.115 -0.2520 0.6392 0.0999 +32201TIP3 OH251225 7.952 9.504 20.716 -0.4542 -0.3325 -0.2955 +32201TIP3 H151226 7.879 9.561 20.688 -0.6491 -0.7677 -0.6762 +32201TIP3 H251227 8.003 9.490 20.637 0.4822 0.5884 0.1288 +32202TIP3 OH251228 9.647 6.673 20.717 0.1535 -1.0556 0.3268 +32202TIP3 H151229 9.563 6.701 20.755 0.4536 -2.4221 2.1528 +32202TIP3 H251230 9.633 6.676 20.623 -2.6812 -3.2292 0.5530 +32203TIP3 OH251231 9.415 9.716 21.679 -0.6379 0.5598 -0.2101 +32203TIP3 H151232 9.362 9.742 21.604 0.1118 -0.1559 -1.0008 +32203TIP3 H251233 9.503 9.747 21.659 -0.2521 -0.3796 -0.0310 +32204TIP3 OH251234 8.108 9.671 3.149 -0.0468 0.7058 -0.2787 +32204TIP3 H151235 8.119 9.670 3.244 -1.3007 -1.7189 -0.0921 +32204TIP3 H251236 8.047 9.743 3.133 -0.9842 0.2087 0.9321 +32205TIP3 OH251237 0.477 10.434 1.586 -0.1110 0.3866 -0.0547 +32205TIP3 H151238 0.562 10.448 1.626 0.8239 -1.4532 -1.2476 +32205TIP3 H251239 0.471 10.339 1.575 -3.2061 0.2220 1.8132 +32206TIP3 OH251240 8.912 2.784 3.102 -0.2451 0.4212 0.4741 +32206TIP3 H151241 8.867 2.730 3.036 1.4324 -1.6185 0.8780 +32206TIP3 H251242 8.869 2.761 3.184 -0.8238 1.2238 0.4017 +32207TIP3 OH251243 6.690 7.993 1.370 0.3990 0.1982 -0.3511 +32207TIP3 H151244 6.785 7.991 1.355 0.5524 2.6220 -0.1113 +32207TIP3 H251245 6.654 8.035 1.292 -0.7811 -2.5943 -1.4091 +32208TIP3 OH251246 5.761 9.275 21.829 -0.1211 -0.2567 0.1649 +32208TIP3 H151247 5.700 9.248 21.761 -0.1881 -1.0852 0.5365 +32208TIP3 H251248 5.815 9.343 21.789 0.1741 -1.0867 -0.8684 +32209TIP3 OH251249 3.078 10.003 19.710 -0.2770 0.5417 0.2424 +32209TIP3 H151250 3.067 10.040 19.798 0.4807 3.3681 -0.7663 +32209TIP3 H251251 2.996 10.022 19.665 -0.7928 -1.1946 0.3682 +32210TIP3 OH251252 4.238 1.543 0.762 0.0866 0.1808 -0.2191 +32210TIP3 H151253 4.178 1.485 0.810 0.2421 0.3524 0.1840 +32210TIP3 H251254 4.183 1.617 0.735 -0.2029 -0.3268 -1.0712 +32211TIP3 OH251255 5.529 10.726 0.042 -0.1340 -0.2658 -0.0752 +32211TIP3 H151256 5.575 10.699 0.122 -0.7570 -1.1600 -0.0030 +32211TIP3 H251257 5.534 10.650 -0.015 -1.0172 -0.1691 -0.2914 +32212TIP3 OH251258 0.902 10.888 20.489 -0.1488 -0.1604 -0.0745 +32212TIP3 H151259 0.987 10.914 20.454 -0.2241 -0.9110 -0.8580 +32212TIP3 H251260 0.918 10.802 20.528 -0.1128 0.5577 1.6120 +32213TIP3 OH251261 2.688 1.573 19.308 0.2033 0.2253 0.8941 +32213TIP3 H151262 2.675 1.505 19.374 -0.6880 0.2473 0.7494 +32213TIP3 H251263 2.656 1.653 19.350 0.5866 0.4345 0.8006 +32214TIP3 OH251264 7.537 6.146 20.775 0.2140 0.4283 0.6553 +32214TIP3 H151265 7.595 6.193 20.834 1.0821 0.9231 -0.5405 +32214TIP3 H251266 7.543 6.194 20.692 1.1508 -1.7531 -0.6258 +32215TIP3 OH251267 10.774 0.507 20.371 0.3014 0.0965 -0.0956 +32215TIP3 H151268 10.840 0.576 20.367 -0.0135 0.6025 1.9798 +32215TIP3 H251269 10.700 0.542 20.322 0.5080 0.8113 0.0886 +32216TIP3 OH251270 6.344 4.845 22.401 -0.3444 0.4426 -0.1918 +32216TIP3 H151271 6.430 4.863 22.440 -0.0558 -0.8672 -0.1932 +32216TIP3 H251272 6.312 4.931 22.374 1.6221 0.8077 -1.5892 +32217TIP3 OH251273 1.496 0.411 21.494 0.0764 -0.9362 -0.2335 +32217TIP3 H151274 1.405 0.432 21.516 -0.1766 -0.9053 -1.2649 +32217TIP3 H251275 1.539 0.403 21.579 -0.2906 1.6846 0.2971 +32218TIP3 OH251276 4.917 7.528 1.778 -0.3345 0.1061 0.5561 +32218TIP3 H151277 5.002 7.544 1.737 -0.8907 1.9444 0.0113 +32218TIP3 H251278 4.933 7.457 1.840 1.4804 0.0855 0.1192 +32219TIP3 OH251279 2.350 4.127 0.636 0.2393 -0.0000 0.5425 +32219TIP3 H151280 2.320 4.212 0.667 1.0074 1.0623 -1.4590 +32219TIP3 H251281 2.428 4.108 0.688 1.7490 1.9344 -0.8373 +32220TIP3 OH251282 10.777 2.438 1.855 0.0556 -0.0748 -0.0842 +32220TIP3 H151283 10.839 2.489 1.906 0.7627 -1.5494 0.5888 +32220TIP3 H251284 10.816 2.350 1.849 -1.3963 -0.7231 -0.6600 +32221TIP3 OH251285 4.982 5.941 1.087 0.4855 0.1795 0.5036 +32221TIP3 H151286 4.912 6.005 1.099 0.5077 0.1928 0.5625 +32221TIP3 H251287 5.014 5.923 1.176 1.0547 0.7259 0.4136 +32222TIP3 OH251288 10.640 10.352 0.302 -0.3782 -0.3168 -0.1836 +32222TIP3 H151289 10.706 10.296 0.261 -0.8788 -0.7101 -0.4527 +32222TIP3 H251290 10.557 10.321 0.267 -1.0882 -2.2675 2.8894 +32223TIP3 OH251291 9.769 2.628 21.119 0.1834 0.0281 -0.6032 +32223TIP3 H151292 9.770 2.551 21.063 2.0353 -0.1118 -0.4102 +32223TIP3 H251293 9.732 2.597 21.202 2.8646 -1.2584 0.2184 +32224TIP3 OH251294 2.012 10.892 1.263 -0.2904 -0.2202 0.1857 +32224TIP3 H151295 1.942 10.918 1.203 0.4552 0.7260 -0.2998 +32224TIP3 H251296 2.061 10.825 1.215 -0.8638 -0.9198 0.5453 +32225TIP3 OH251297 10.692 5.585 19.710 -0.0249 -0.4726 0.0142 +32225TIP3 H151298 10.646 5.638 19.645 0.5781 -0.4824 -0.4368 +32225TIP3 H251299 10.663 5.620 19.795 -0.0382 0.2295 -0.2691 +32226TIP3 OH251300 11.032 2.928 20.680 -0.2348 0.1387 0.3978 +32226TIP3 H151301 11.055 2.840 20.708 0.3322 0.2039 0.1553 +32226TIP3 H251302 11.115 2.967 20.652 -0.5522 0.5880 0.0595 +32227TIP3 OH251303 2.801 8.713 0.730 -0.2266 -0.5534 -0.7247 +32227TIP3 H151304 2.768 8.686 0.644 0.2055 1.0872 -1.4466 +32227TIP3 H251305 2.814 8.808 0.722 0.1473 -0.4235 1.0511 +32228TIP3 OH251306 10.343 4.729 21.910 0.4302 0.3632 -0.2780 +32228TIP3 H151307 10.289 4.655 21.881 -1.5033 2.4513 -2.3901 +32228TIP3 H251308 10.374 4.769 21.828 0.4409 2.5701 0.7500 +32229TIP3 OH251309 4.330 0.504 22.061 0.2889 0.3716 0.1547 +32229TIP3 H151310 4.425 0.500 22.075 0.3999 -0.6346 -0.7135 +32229TIP3 H251311 4.320 0.530 21.970 -0.2690 0.3828 0.2176 +32230TIP3 OH251312 5.947 1.065 3.758 0.0989 -0.5161 -0.2779 +32230TIP3 H151313 5.970 1.158 3.749 -2.0463 0.2567 1.5681 +32230TIP3 H251314 5.997 1.036 3.834 0.7040 -0.8932 -0.8060 +32231TIP3 OH251315 6.454 2.269 19.506 0.0793 0.7497 0.1174 +32231TIP3 H151316 6.360 2.287 19.509 -0.7197 -2.7628 -0.3469 +32231TIP3 H251317 6.467 2.219 19.426 1.6240 -1.9102 1.8707 +32232TIP3 OH251318 8.858 2.287 3.322 -0.5767 -0.1550 -0.0519 +32232TIP3 H151319 8.858 2.364 3.379 0.1407 -0.2735 0.1097 +32232TIP3 H251320 8.777 2.242 3.344 -0.7104 0.2400 0.2764 +32233TIP3 OH251321 1.018 6.365 1.380 -1.1692 -0.0875 -0.5535 +32233TIP3 H151322 1.110 6.391 1.377 -0.7360 -1.1450 1.5762 +32233TIP3 H251323 1.015 6.284 1.329 -1.0928 0.3390 -1.2500 +32234TIP3 OH251324 3.809 11.233 3.440 -0.2690 -0.3966 0.5590 +32234TIP3 H151325 3.898 11.199 3.427 -0.0270 0.1982 0.6569 +32234TIP3 H251326 3.768 11.169 3.498 0.0679 -0.7148 0.4534 +32235TIP3 OH251327 5.630 10.506 22.424 0.1242 0.1488 -0.4896 +32235TIP3 H151328 5.692 10.493 22.496 -0.0122 0.2411 -0.3553 +32235TIP3 H251329 5.683 10.545 22.354 0.3982 -0.5190 -0.6684 +32236TIP3 OH251330 5.670 6.609 1.648 -0.3973 0.0782 -0.6268 +32236TIP3 H151331 5.577 6.606 1.670 -0.6882 0.9467 -1.6221 +32236TIP3 H251332 5.699 6.518 1.655 -1.2448 -0.1629 -0.0169 +32237TIP3 OH251333 3.550 7.706 0.290 0.1228 0.4090 0.0946 +32237TIP3 H151334 3.530 7.717 0.197 2.8200 1.4168 -0.4586 +32237TIP3 H251335 3.581 7.615 0.296 -0.5979 0.1625 0.1316 +32238TIP3 OH251336 6.093 0.403 21.854 0.3799 0.2556 -0.0927 +32238TIP3 H151337 6.062 0.480 21.806 -0.2003 0.7200 0.9895 +32238TIP3 H251338 6.136 0.438 21.932 2.6653 -0.4292 -0.9755 +32239TIP3 OH251339 6.380 7.516 22.390 0.8080 -0.1242 -0.1332 +32239TIP3 H151340 6.447 7.584 22.404 1.5646 -1.1552 1.6184 +32239TIP3 H251341 6.320 7.555 22.326 2.2266 1.4499 -0.6018 +32240TIP3 OH251342 9.507 10.090 2.214 -0.4907 -0.5181 1.0920 +32240TIP3 H151343 9.517 10.014 2.156 -0.9132 0.6501 -0.5800 +32240TIP3 H251344 9.453 10.057 2.286 0.6651 -2.2093 1.2411 +32241TIP3 OH251345 2.146 9.730 3.000 0.2415 0.6219 -0.6555 +32241TIP3 H151346 2.142 9.651 3.054 -0.2243 0.0159 -1.5546 +32241TIP3 H251347 2.192 9.702 2.921 -1.4912 0.7834 -1.7526 +32242TIP3 OH251348 9.302 1.149 0.841 0.3873 -0.0304 0.0666 +32242TIP3 H151349 9.242 1.168 0.913 0.4853 1.3204 -0.1818 +32242TIP3 H251350 9.322 1.056 0.850 -1.0256 -0.3027 0.6977 +32243TIP3 OH251351 5.618 7.867 3.332 0.0086 -0.0675 0.2002 +32243TIP3 H151352 5.544 7.915 3.294 -0.6484 -1.1161 0.1026 +32243TIP3 H251353 5.655 7.926 3.397 -0.2889 0.8670 -0.4579 +32244TIP3 OH251354 1.921 8.184 3.131 -0.3940 0.0730 0.7014 +32244TIP3 H151355 1.894 8.123 3.199 0.5781 -0.9786 0.1712 +32244TIP3 H251356 1.958 8.258 3.178 1.2737 -1.1131 1.3308 +32245TIP3 OH251357 5.411 7.323 0.010 0.1608 0.5377 0.2745 +32245TIP3 H151358 5.455 7.359 0.087 2.0102 1.8361 -1.2904 +32245TIP3 H251359 5.456 7.241 -0.007 1.2661 1.2911 -0.6232 +32246TIP3 OH251360 9.139 3.303 2.241 -0.0650 0.1510 -0.1502 +32246TIP3 H151361 9.137 3.384 2.191 -1.0476 -0.6806 -1.5342 +32246TIP3 H251362 9.058 3.305 2.293 0.6631 0.7397 0.9960 +32247TIP3 OH251363 7.947 10.842 20.927 0.3265 -0.2743 0.3030 +32247TIP3 H151364 7.866 10.797 20.951 0.4667 -0.6199 0.1419 +32247TIP3 H251365 7.944 10.849 20.832 -1.5245 3.5324 0.4791 +32248TIP3 OH251366 1.184 0.009 20.420 -0.7294 0.6638 0.0247 +32248TIP3 H151367 1.154 0.063 20.494 -0.3874 0.3193 0.4210 +32248TIP3 H251368 1.252 -0.047 20.458 0.4059 1.4050 -0.8411 +32249TIP3 OH251369 2.503 1.817 18.869 0.3858 0.2549 0.4037 +32249TIP3 H151370 2.584 1.850 18.829 0.0636 0.6238 0.0421 +32249TIP3 H251371 2.433 1.859 18.818 -0.0431 -1.1640 -0.2308 +32250TIP3 OH251372 5.227 1.389 0.320 0.1989 -0.3355 0.4340 +32250TIP3 H151373 5.159 1.451 0.345 -0.9317 -1.1803 -0.4217 +32250TIP3 H251374 5.308 1.439 0.323 -0.4757 0.7386 1.3301 +32251TIP3 OH251375 0.940 0.870 2.382 0.6441 0.0061 -0.3887 +32251TIP3 H151376 0.890 0.789 2.373 -1.7602 1.5205 -1.7910 +32251TIP3 H251377 0.956 0.878 2.476 -1.8189 -0.6005 0.1710 +32252TIP3 OH251378 8.228 2.595 22.395 0.7788 -0.0054 -0.0405 +32252TIP3 H151379 8.149 2.643 22.421 -0.1170 -0.1453 -2.3235 +32252TIP3 H251380 8.251 2.544 22.473 -1.9317 -0.6425 0.4465 +32253TIP3 OH251381 5.038 7.707 2.025 0.6195 -0.4641 0.6290 +32253TIP3 H151382 5.054 7.740 2.113 3.4631 -0.2204 0.1157 +32253TIP3 H251383 5.069 7.777 1.967 -1.6652 -0.3939 -0.6509 +32254TIP3 OH251384 6.752 2.388 20.981 -0.1290 0.0728 0.3993 +32254TIP3 H151385 6.768 2.482 20.969 -0.5999 0.0782 -0.2735 +32254TIP3 H251386 6.657 2.380 20.974 0.0580 -0.7583 -1.9862 +32255TIP3 OH251387 10.639 2.156 3.224 -0.1241 0.2750 0.0344 +32255TIP3 H151388 10.689 2.176 3.303 -0.8695 1.1477 0.3079 +32255TIP3 H251389 10.676 2.074 3.192 0.8155 0.3925 0.7669 +32256TIP3 OH251390 5.814 9.608 3.424 0.0918 0.2244 -0.3310 +32256TIP3 H151391 5.779 9.519 3.412 -2.4511 0.8949 1.2858 +32256TIP3 H251392 5.778 9.636 3.508 0.2502 3.0392 -1.1187 +32257TIP3 OH251393 8.742 6.465 20.273 0.7127 -0.4007 -0.1575 +32257TIP3 H151394 8.747 6.401 20.344 -1.2121 1.3637 1.6974 +32257TIP3 H251395 8.658 6.446 20.230 -0.2625 1.2811 0.9117 +32258TIP3 OH251396 5.850 4.523 3.080 -0.5991 -0.2166 0.0665 +32258TIP3 H151397 5.929 4.545 3.030 -0.8494 0.5550 -0.0026 +32258TIP3 H251398 5.778 4.540 3.020 -0.8632 0.0014 0.4413 +32259TIP3 OH251399 10.755 8.288 4.034 -0.2253 0.6542 0.0905 +32259TIP3 H151400 10.681 8.341 4.062 0.2801 1.1982 0.4153 +32259TIP3 H251401 10.715 8.211 3.994 -0.9760 0.4219 1.2262 +32260TIP3 OH251402 3.494 0.573 2.061 0.0901 0.1304 -0.0152 +32260TIP3 H151403 3.449 0.639 2.008 -2.1901 -0.7545 0.6967 +32260TIP3 H251404 3.502 0.613 2.148 1.1192 0.4477 -0.2451 +32261TIP3 OH251405 2.014 0.448 0.663 0.6931 0.1252 -0.0749 +32261TIP3 H151406 2.092 0.421 0.711 0.2206 1.2135 1.4106 +32261TIP3 H251407 2.008 0.387 0.589 1.3864 -1.7665 1.3315 +32262TIP3 OH251408 8.360 10.706 2.607 -0.3250 0.2829 -0.2234 +32262TIP3 H151409 8.368 10.734 2.699 0.2985 -0.0613 -0.1705 +32262TIP3 H251410 8.446 10.724 2.569 -0.5412 0.2963 -0.7077 +32263TIP3 OH251411 5.880 3.301 20.521 0.2126 -0.6695 -0.3155 +32263TIP3 H151412 5.899 3.235 20.588 -1.4837 -2.8326 -1.8384 +32263TIP3 H251413 5.792 3.281 20.491 1.0622 -0.1823 -3.5763 +32264TIP3 OH251414 7.062 9.735 22.423 0.1048 -0.3043 -0.3199 +32264TIP3 H151415 6.973 9.768 22.419 -0.1916 -1.0098 0.2477 +32264TIP3 H251416 7.070 9.676 22.348 -0.2594 -1.0720 0.2358 +32265TIP3 OH251417 8.227 10.997 20.866 0.4103 -0.4438 0.3670 +32265TIP3 H151418 8.175 10.955 20.798 0.2770 -0.3755 0.4271 +32265TIP3 H251419 8.290 11.051 20.819 -0.7039 0.8710 0.3105 +32266TIP3 OH251420 0.553 9.279 2.880 -0.1112 -0.1878 -0.5129 +32266TIP3 H151421 0.518 9.296 2.967 -0.3561 -1.3614 -0.3695 +32266TIP3 H251422 0.598 9.195 2.888 -1.4076 -1.0620 -1.8617 +32267TIP3 OH251423 3.222 8.592 20.849 0.2754 -0.6970 -0.2985 +32267TIP3 H151424 3.126 8.586 20.850 0.2350 -0.8263 -2.0907 +32267TIP3 H251425 3.245 8.592 20.757 2.0472 -1.0947 0.1059 +32268TIP3 OH251426 7.138 3.780 2.271 0.1757 -0.3211 1.1370 +32268TIP3 H151427 7.196 3.723 2.219 -1.3307 -0.5729 -0.3364 +32268TIP3 H251428 7.104 3.723 2.340 0.6731 -0.5108 1.2309 +32269TIP3 OH251429 6.778 4.972 0.960 -0.0453 0.1708 0.0751 +32269TIP3 H151430 6.868 4.974 0.993 0.0202 -1.6144 0.1010 +32269TIP3 H251431 6.755 4.879 0.959 -2.1276 0.6238 0.6861 +32270TIP3 OH251432 7.255 4.544 2.006 -0.4947 0.1412 -0.0505 +32270TIP3 H151433 7.177 4.579 2.050 -1.2262 -1.4826 0.0585 +32270TIP3 H251434 7.273 4.462 2.052 0.0915 -0.4822 -1.3333 +32271TIP3 OH251435 6.086 10.911 21.701 -0.5566 0.0141 -0.2622 +32271TIP3 H151436 6.161 10.913 21.641 -1.4140 -0.1414 -1.3817 +32271TIP3 H251437 6.036 10.990 21.679 -1.4344 -0.5892 -0.4990 +32272TIP3 OH251438 3.623 9.038 20.613 -0.1881 -0.4173 0.2348 +32272TIP3 H151439 3.594 9.120 20.574 -0.2495 -1.0476 -1.0999 +32272TIP3 H251440 3.607 9.049 20.707 -1.0285 0.7458 -0.0235 +32273TIP3 OH251441 3.868 8.788 0.049 -0.6380 0.4365 0.2008 +32273TIP3 H151442 3.859 8.865 0.106 -0.6137 -0.5732 1.6200 +32273TIP3 H251443 3.962 8.775 0.042 -0.6421 0.5570 -0.0587 +32274TIP3 OH251444 5.044 3.404 22.016 -0.5459 -0.3921 -0.0077 +32274TIP3 H151445 4.950 3.404 22.031 -0.7399 -0.9685 -1.0752 +32274TIP3 H251446 5.053 3.423 21.922 0.4775 1.3087 0.3948 +32275TIP3 OH251447 7.510 10.734 20.376 0.3873 -0.2059 -0.4402 +32275TIP3 H151448 7.507 10.641 20.395 1.3251 -0.0791 0.4073 +32275TIP3 H251449 7.556 10.773 20.450 -0.8120 1.0698 -0.3129 +32276TIP3 OH251450 4.500 0.205 22.215 -0.6218 0.3660 0.0060 +32276TIP3 H151451 4.507 0.188 22.122 -0.1986 -0.7949 0.2414 +32276TIP3 H251452 4.414 0.170 22.240 -0.0796 -0.7608 0.3400 +32277TIP3 OH251453 4.905 8.142 20.374 -0.1263 0.5380 -0.1072 +32277TIP3 H151454 4.969 8.072 20.372 2.0584 2.3558 1.2857 +32277TIP3 H251455 4.842 8.116 20.440 2.4493 1.1992 2.8336 +32278TIP3 OH251456 8.129 9.428 21.982 -0.6171 -0.0570 0.4483 +32278TIP3 H151457 8.096 9.365 22.046 0.1831 -1.0420 -0.0752 +32278TIP3 H251458 8.115 9.385 21.897 1.7639 -0.4430 0.1807 +32279TIP3 OH251459 4.994 10.935 1.664 0.5683 0.5070 0.1860 +32279TIP3 H151460 5.073 10.970 1.622 0.6907 1.7817 1.3963 +32279TIP3 H251461 4.939 11.012 1.679 -0.7874 -0.3352 -0.3704 +32280TIP3 OH251462 9.014 11.458 0.828 -0.4851 0.6332 -0.2764 +32280TIP3 H151463 8.978 11.421 0.909 0.1670 1.2831 0.3289 +32280TIP3 H251464 8.949 11.437 0.761 0.1053 -2.1517 -0.1076 +32281TIP3 OH251465 3.552 0.081 19.156 0.6276 -0.2671 0.2527 +32281TIP3 H151466 3.506 0.018 19.100 2.3850 -1.8834 0.5223 +32281TIP3 H251467 3.583 0.149 19.097 -1.0240 0.2284 -0.0966 +32282TIP3 OH251468 4.679 0.326 0.921 -0.2910 0.0008 0.0451 +32282TIP3 H151469 4.584 0.320 0.910 -0.1117 -1.6018 -0.9832 +32282TIP3 H251470 4.711 0.359 0.837 0.2191 -1.8061 -0.5204 +32283TIP3 OH251471 10.088 1.285 3.149 0.0105 -0.6366 -0.3109 +32283TIP3 H151472 9.995 1.306 3.149 0.0717 -0.3593 -0.6377 +32283TIP3 H251473 10.130 1.364 3.114 0.5021 -0.1165 1.3505 +32284TIP3 OH251474 10.772 10.904 0.658 -0.2212 -0.0435 -0.1855 +32284TIP3 H151475 10.763 10.904 0.563 1.9616 0.0688 -0.4495 +32284TIP3 H251476 10.732 10.986 0.686 -0.4702 0.1432 -1.0672 +32285TIP3 OH251477 9.830 2.245 1.792 0.2387 -0.4116 -0.1740 +32285TIP3 H151478 9.908 2.300 1.790 0.2736 -0.4404 0.2486 +32285TIP3 H251479 9.818 2.217 1.702 2.1711 -2.4483 0.1267 +32286TIP3 OH251480 0.536 9.457 19.033 -0.1010 -0.3720 0.6534 +32286TIP3 H151481 0.577 9.378 19.069 2.7957 0.0285 -1.4386 +32286TIP3 H251482 0.543 9.447 18.939 0.7653 2.5445 0.3116 +32287TIP3 OH251483 6.133 10.253 0.243 -0.0571 0.1001 -0.4326 +32287TIP3 H151484 6.068 10.200 0.290 -0.5052 -0.2862 -1.4524 +32287TIP3 H251485 6.217 10.221 0.276 -0.3241 -1.1272 -0.8873 +32288TIP3 OH251486 3.962 6.677 22.026 0.2986 -0.1911 -0.4503 +32288TIP3 H151487 3.890 6.676 21.964 -0.2410 -0.5347 0.1674 +32288TIP3 H251488 3.995 6.767 22.024 0.4901 -0.2693 -1.4456 +32289TIP3 OH251489 8.146 0.314 3.318 0.2123 0.2073 -0.5553 +32289TIP3 H151490 8.186 0.230 3.298 0.0561 0.1163 -0.4856 +32289TIP3 H251491 8.051 0.299 3.309 0.0916 -0.0259 0.9493 +32290TIP3 OH251492 11.076 5.520 19.375 -0.3247 0.1605 0.3305 +32290TIP3 H151493 10.997 5.479 19.341 0.0113 0.0197 -0.3024 +32290TIP3 H251494 11.104 5.462 19.446 0.5707 -1.1860 -1.0560 +32291TIP3 OH251495 0.556 3.689 21.415 0.6306 0.3639 -0.3953 +32291TIP3 H151496 0.464 3.668 21.399 -0.0022 1.6225 1.3037 +32291TIP3 H251497 0.561 3.784 21.409 1.5408 0.4094 0.7191 +32292TIP3 OH251498 3.549 11.396 2.113 -0.3631 0.0626 -0.1005 +32292TIP3 H151499 3.475 11.338 2.129 0.6354 -1.1703 0.2315 +32292TIP3 H251500 3.610 11.343 2.062 2.0940 -0.5056 3.0814 +32293TIP3 OH251501 8.487 5.721 3.096 0.0458 -0.4643 -0.1689 +32293TIP3 H151502 8.457 5.761 3.178 -3.1451 -0.4874 -1.1760 +32293TIP3 H251503 8.457 5.782 3.028 -1.2516 -2.4868 -1.5107 +32294TIP3 OH251504 3.855 2.993 21.748 0.3374 -0.2507 0.0850 +32294TIP3 H151505 3.780 2.987 21.687 -0.4274 0.4424 0.9275 +32294TIP3 H251506 3.839 2.923 21.811 0.0743 0.2773 0.6090 +32295TIP3 OH251507 9.807 6.075 19.029 -0.0571 -0.3962 -0.3094 +32295TIP3 H151508 9.766 6.161 19.018 1.5882 0.3845 -0.6991 +32295TIP3 H251509 9.809 6.060 19.124 -0.6996 -0.1782 -0.2635 +32296TIP3 OH251510 7.489 11.546 4.000 0.3268 0.0204 0.2798 +32296TIP3 H151511 7.394 11.532 4.005 0.5492 -2.3977 -0.8221 +32296TIP3 H251512 7.519 11.538 4.091 -0.5680 1.5632 0.7491 +32297TIP3 OH251513 2.568 6.657 22.253 -0.0455 -0.5754 0.6847 +32297TIP3 H151514 2.613 6.706 22.322 1.3731 0.3997 -0.8661 +32297TIP3 H251515 2.638 6.610 22.208 -0.4596 1.1268 -1.9289 +32298TIP3 OH251516 6.440 6.998 22.296 -1.0668 -0.5279 0.5090 +32298TIP3 H151517 6.411 7.089 22.288 1.2352 0.3578 1.4183 +32298TIP3 H251518 6.513 6.991 22.234 -0.5126 -1.4053 1.2324 +32299TIP3 OH251519 1.610 11.147 1.255 -0.2268 -0.4727 -0.0991 +32299TIP3 H151520 1.516 11.161 1.245 -0.4973 0.3021 2.6236 +32299TIP3 H251521 1.646 11.235 1.265 0.8335 -0.7552 -1.3352 +32300TIP3 OH251522 2.295 9.712 2.752 -0.7349 -0.1616 -0.8374 +32300TIP3 H151523 2.373 9.678 2.797 -1.4183 -2.2483 -1.1168 +32300TIP3 H251524 2.329 9.755 2.674 0.2728 1.0598 0.2303 +32301TIP3 OH251525 5.059 5.756 2.823 -0.0236 -0.6105 0.3951 +32301TIP3 H151526 5.132 5.765 2.884 -0.3397 1.3681 0.5570 +32301TIP3 H251527 5.004 5.688 2.861 0.3704 -0.2076 1.7358 +32302TIP3 OH251528 9.638 5.830 3.568 -0.2924 -0.1927 -0.0523 +32302TIP3 H151529 9.559 5.806 3.616 -0.9028 0.9332 -0.4753 +32302TIP3 H251530 9.686 5.888 3.628 -1.2316 1.5129 -0.8878 +32303TIP3 OH251531 8.799 6.007 20.570 -0.1380 0.2263 0.4434 +32303TIP3 H151532 8.718 5.957 20.561 -0.1161 0.0238 1.2760 +32303TIP3 H251533 8.818 6.005 20.664 -0.3807 2.1632 0.5780 +32304TIP3 OH251534 9.951 4.960 20.746 0.4229 0.3330 0.1013 +32304TIP3 H151535 9.995 5.035 20.707 0.4202 0.3534 0.1367 +32304TIP3 H251536 10.011 4.930 20.815 0.2506 0.5357 0.3424 +32305TIP3 OH251537 11.044 1.370 20.241 -0.2776 -0.4712 0.5104 +32305TIP3 H151538 11.123 1.392 20.192 -0.0860 1.6099 1.6065 +32305TIP3 H251539 10.986 1.445 20.227 -1.6094 -1.4371 0.6680 +32306TIP3 OH251540 10.257 1.308 0.187 -0.0129 -0.1849 0.0465 +32306TIP3 H151541 10.257 1.277 0.096 -0.8589 -0.7196 0.2129 +32306TIP3 H251542 10.346 1.291 0.218 0.7459 1.3689 -1.1067 +32307TIP3 OH251543 7.799 7.151 3.330 0.1364 -0.1368 -0.3717 +32307TIP3 H151544 7.713 7.179 3.360 0.4497 1.1809 -0.6709 +32307TIP3 H251545 7.840 7.114 3.408 -0.9408 -1.4731 -0.3849 +32308TIP3 OH251546 2.123 9.014 1.340 -0.2628 0.1316 0.6251 +32308TIP3 H151547 2.045 8.981 1.297 -0.5218 0.0829 1.1247 +32308TIP3 H251548 2.179 8.937 1.351 0.9459 0.5321 -1.9197 +32309TIP3 OH251549 0.428 5.114 0.508 -0.0158 -0.0519 0.2229 +32309TIP3 H151550 0.333 5.106 0.513 -0.3193 1.0698 -2.1628 +32309TIP3 H251551 0.442 5.197 0.462 2.1631 0.3132 1.4190 +32310TIP3 OH251552 9.015 5.881 1.930 -0.3889 0.4551 -1.0441 +32310TIP3 H151553 9.056 5.833 1.858 1.4600 1.8573 -1.0201 +32310TIP3 H251554 8.956 5.943 1.886 -1.4776 -0.6234 -1.1573 +32311TIP3 OH251555 2.699 10.911 22.078 0.2251 0.2065 0.3339 +32311TIP3 H151556 2.625 10.969 22.096 0.9523 1.1211 0.4443 +32311TIP3 H251557 2.722 10.873 22.163 0.7205 0.9552 0.5452 +32312TIP3 OH251558 3.790 -0.020 19.329 0.4905 0.7421 0.0838 +32312TIP3 H151559 3.716 0.014 19.278 -0.6587 0.8557 1.7502 +32312TIP3 H251560 3.860 0.042 19.313 0.1197 0.8568 -1.2266 +32313TIP3 OH251561 7.399 10.489 2.819 -0.4656 0.4123 -0.3418 +32313TIP3 H151562 7.375 10.424 2.753 2.9458 -0.5885 -0.7907 +32313TIP3 H251563 7.418 10.569 2.769 0.2369 0.2225 -0.3926 +32314TIP3 OH251564 6.037 9.168 20.387 -0.1562 -0.4000 0.4421 +32314TIP3 H151565 6.102 9.107 20.352 -0.5345 -1.4823 1.5527 +32314TIP3 H251566 6.021 9.137 20.476 -0.3759 1.3278 1.0294 +32315TIP3 OH251567 4.322 8.252 2.033 0.6899 0.4948 -0.3821 +32315TIP3 H151568 4.309 8.161 2.058 1.5440 0.1993 -0.9733 +32315TIP3 H251569 4.241 8.277 1.989 -0.3238 0.6334 1.4739 +32316TIP3 OH251570 6.868 1.750 -0.006 -0.5779 0.5823 -0.3296 +32316TIP3 H151571 6.890 1.667 0.036 -0.5906 1.1191 0.7670 +32316TIP3 H251572 6.787 1.778 0.037 -0.6614 1.0972 -0.8062 +32317TIP3 OH251573 8.284 2.012 1.670 0.2583 0.2386 0.0321 +32317TIP3 H151574 8.189 2.016 1.683 0.1465 -0.2819 -0.5848 +32317TIP3 H251575 8.312 2.104 1.672 -0.2051 0.3790 0.5388 +32318TIP3 OH251576 5.703 2.390 3.364 -0.3446 -0.0909 -0.5023 +32318TIP3 H151577 5.748 2.404 3.280 3.2646 -0.2504 1.2016 +32318TIP3 H251578 5.719 2.297 3.384 0.8941 0.4685 1.3487 +32319TIP3 OH251579 4.604 9.383 0.949 0.2806 -0.0756 0.4011 +32319TIP3 H151580 4.676 9.388 0.887 -0.1012 1.0242 0.0325 +32319TIP3 H251581 4.646 9.368 1.034 0.8699 -0.4908 0.0382 +32320TIP3 OH251582 10.483 0.303 21.379 0.3175 -0.0306 -0.1079 +32320TIP3 H151583 10.457 0.386 21.338 -1.0590 -0.7165 -0.7038 +32320TIP3 H251584 10.503 0.326 21.470 -1.4467 0.7512 0.1185 +32321TIP3 OH251585 3.552 9.861 0.400 -0.4944 0.1194 0.1286 +32321TIP3 H151586 3.542 9.865 0.495 3.4463 1.0753 0.6551 +32321TIP3 H251587 3.591 9.775 0.384 -0.6198 0.1874 -0.5762 +32322TIP3 OH251588 2.108 8.671 3.874 -0.1329 -0.6257 -0.3021 +32322TIP3 H151589 2.073 8.589 3.839 -1.1795 0.0745 -0.9682 +32322TIP3 H251590 2.056 8.739 3.832 0.6733 0.3875 0.2858 +32323TIP3 OH251591 4.086 4.167 3.301 0.1595 -0.6353 0.0619 +32323TIP3 H151592 4.156 4.232 3.307 0.1627 -0.5457 -0.8077 +32323TIP3 H251593 4.006 4.219 3.297 0.1613 -0.6828 -0.6301 +32324TIP3 OH251594 5.633 10.342 2.792 -0.2888 -0.4962 0.0433 +32324TIP3 H151595 5.616 10.273 2.727 -2.5892 1.1996 -1.3193 +32324TIP3 H251596 5.723 10.369 2.774 0.6439 -2.9605 0.5418 +32325TIP3 OH251597 6.037 5.487 1.276 -0.1319 0.4806 0.1543 +32325TIP3 H151598 6.019 5.549 1.346 -1.3906 1.7955 -1.2649 +32325TIP3 H251599 5.961 5.428 1.276 1.3211 -1.5637 1.8845 +32326TIP3 OH251600 5.768 6.045 0.418 -0.6413 0.6196 0.1269 +32326TIP3 H151601 5.786 5.955 0.447 1.0718 1.1607 0.8780 +32326TIP3 H251602 5.846 6.070 0.368 -0.5251 2.0940 0.9822 +32327TIP3 OH251603 1.650 6.890 1.001 0.3937 0.1003 0.3506 +32327TIP3 H151604 1.729 6.876 1.053 -0.5033 -1.0437 1.4820 +32327TIP3 H251605 1.581 6.902 1.066 -0.9037 -2.1375 -0.5032 +32328TIP3 OH251606 8.387 2.250 2.458 0.2360 -0.5229 -0.5286 +32328TIP3 H151607 8.325 2.314 2.422 0.1152 1.1524 2.3083 +32328TIP3 H251608 8.473 2.280 2.429 -0.0316 -1.4044 -2.3978 +32329TIP3 OH251609 4.914 6.342 3.643 0.3693 -0.4935 -0.0747 +32329TIP3 H151610 4.889 6.434 3.649 1.1010 -0.3492 0.9172 +32329TIP3 H251611 4.993 6.342 3.590 -0.0966 -0.6574 -0.7932 +32330TIP3 OH251612 10.029 10.010 0.295 -0.1220 0.6856 -0.0853 +32330TIP3 H151613 10.004 10.071 0.226 -1.1344 2.4830 1.7325 +32330TIP3 H251614 9.951 9.955 0.308 -0.7978 1.8654 1.0962 +32331TIP3 OH251615 3.888 8.547 20.742 -0.7819 0.6735 -0.2704 +32331TIP3 H151616 3.926 8.552 20.654 0.6705 2.5940 0.3781 +32331TIP3 H251617 3.832 8.470 20.740 1.8316 -1.3784 -1.8771 +32332TIP3 OH251618 9.815 6.256 1.074 -0.7910 -0.4263 0.0226 +32332TIP3 H151619 9.870 6.324 1.036 0.3781 -0.7867 1.0094 +32332TIP3 H251620 9.823 6.182 1.014 -1.7262 0.1525 -0.8277 +32333TIP3 OH251621 9.775 5.615 0.156 -0.2333 0.4022 -0.3662 +32333TIP3 H151622 9.748 5.551 0.221 -1.1967 1.6701 0.5420 +32333TIP3 H251623 9.766 5.570 0.072 -0.7335 -0.6910 0.2529 +32334TIP3 OH251624 10.806 7.434 21.725 0.2804 0.4153 0.9249 +32334TIP3 H151625 10.885 7.389 21.755 0.5386 -0.3014 -0.7261 +32334TIP3 H251626 10.793 7.402 21.636 -1.1032 1.5688 0.6847 +32335TIP3 OH251627 4.883 9.892 19.789 -0.1572 -0.4704 0.2770 +32335TIP3 H151628 4.887 9.872 19.882 -1.7152 -2.1163 0.0507 +32335TIP3 H251629 4.797 9.934 19.778 -0.9494 -2.2293 -0.6830 +32336TIP3 OH251630 8.007 8.458 21.389 -0.1466 -0.2748 0.4198 +32336TIP3 H151631 8.082 8.495 21.437 -0.5268 2.0594 -0.6506 +32336TIP3 H251632 8.029 8.470 21.297 -1.6516 0.0837 0.0780 +32337TIP3 OH251633 11.561 6.753 21.918 0.3572 0.4708 0.0058 +32337TIP3 H151634 11.473 6.720 21.902 0.9555 -0.6937 -1.0941 +32337TIP3 H251635 11.551 6.848 21.921 -1.2355 0.2942 2.0724 +32338TIP3 OH251636 10.692 1.823 3.416 0.1149 0.1712 0.5630 +32338TIP3 H151637 10.743 1.818 3.496 -0.0847 -0.4162 0.6585 +32338TIP3 H251638 10.754 1.851 3.349 0.4524 -0.0791 0.7710 +32339TIP3 OH251639 5.405 3.280 22.436 0.2090 0.7430 0.0326 +32339TIP3 H151640 5.398 3.192 22.472 0.0898 0.8606 0.3008 +32339TIP3 H251641 5.333 3.286 22.372 1.3017 0.0331 -1.3183 +32340TIP3 OH251642 7.221 11.305 1.791 -0.0963 -0.3220 0.2811 +32340TIP3 H151643 7.230 11.362 1.867 0.8899 0.3868 -0.3382 +32340TIP3 H251644 7.152 11.345 1.738 -0.6072 -0.6743 0.6843 +32341TIP3 OH251645 4.372 9.037 21.479 -0.4861 0.0970 0.0242 +32341TIP3 H151646 4.321 8.965 21.442 0.0062 0.2005 -0.8914 +32341TIP3 H251647 4.372 9.021 21.573 -0.7573 -0.8512 -0.1244 +32342TIP3 OH251648 6.276 8.780 22.301 -0.7114 0.3357 -0.0745 +32342TIP3 H151649 6.269 8.718 22.228 -1.3622 0.4412 -0.1046 +32342TIP3 H251650 6.199 8.836 22.292 -1.1744 -0.0741 1.0922 +32343TIP3 OH251651 0.727 5.761 20.727 -0.2842 -0.1571 -0.2180 +32343TIP3 H151652 0.697 5.721 20.809 -0.9758 -0.6447 -0.6965 +32343TIP3 H251653 0.821 5.741 20.723 -0.2972 -0.3410 0.3324 +32344TIP3 OH251654 4.757 2.355 22.218 -0.8321 0.1358 -0.2186 +32344TIP3 H151655 4.736 2.425 22.281 -1.0260 0.1515 -0.2983 +32344TIP3 H251656 4.691 2.288 22.234 0.3160 -0.7520 0.9658 +32345TIP3 OH251657 9.855 11.571 1.248 0.5092 -0.1239 -0.1524 +32345TIP3 H151658 9.867 11.554 1.154 2.1756 -1.3546 0.2407 +32345TIP3 H251659 9.868 11.486 1.290 -1.9605 0.0263 1.1204 +32346TIP3 OH251660 8.252 3.596 0.045 -0.2474 -0.1415 0.0995 +32346TIP3 H151661 8.186 3.661 0.067 1.1822 1.1242 0.8213 +32346TIP3 H251662 8.281 3.561 0.129 0.2696 -0.4117 -0.1818 +32347TIP3 OH251663 3.595 1.547 20.315 -0.2473 0.0297 0.4351 +32347TIP3 H151664 3.548 1.609 20.370 -0.1133 1.3606 -0.8685 +32347TIP3 H251665 3.563 1.564 20.227 -1.2646 -2.7862 0.1622 +32348TIP3 OH251666 5.520 3.934 2.171 -0.0679 0.0486 -0.1139 +32348TIP3 H151667 5.456 3.919 2.241 1.2423 0.4464 1.2212 +32348TIP3 H251668 5.479 3.896 2.093 -0.6030 -2.5097 1.2963 +32349TIP3 OH251669 2.709 4.833 1.945 -0.2719 -0.8575 -0.0236 +32349TIP3 H151670 2.624 4.843 1.903 -0.4482 -1.0449 0.2837 +32349TIP3 H251671 2.689 4.826 2.039 0.1484 -0.0515 0.1300 +32350TIP3 OH251672 2.457 8.416 1.591 -0.2740 -0.1030 -0.5811 +32350TIP3 H151673 2.501 8.385 1.512 -0.3372 0.3693 -0.8051 +32350TIP3 H251674 2.468 8.511 1.589 1.4588 -0.2099 0.9946 +32351TIP3 OH251675 2.147 1.972 3.114 -0.1657 0.4059 -0.4803 +32351TIP3 H151676 2.082 2.009 3.174 -0.1826 0.2104 -0.3772 +32351TIP3 H251677 2.110 1.888 3.088 0.2765 0.0716 -0.0329 +32352TIP3 OH251678 3.287 8.766 21.595 0.2829 -0.4377 0.4791 +32352TIP3 H151679 3.366 8.791 21.645 -0.2233 -1.4374 1.8417 +32352TIP3 H251680 3.215 8.788 21.653 -0.7039 2.8678 -1.7341 +32353TIP3 OH251681 11.226 11.133 2.330 -0.0101 -0.1255 0.4945 +32353TIP3 H151682 11.175 11.146 2.410 0.0841 -0.6585 0.6450 +32353TIP3 H251683 11.239 11.038 2.325 1.1671 0.0120 0.5845 +32354TIP3 OH251684 8.637 9.105 0.574 -0.1492 -0.4176 0.0476 +32354TIP3 H151685 8.583 9.033 0.606 1.1636 -1.7168 -0.5337 +32354TIP3 H251686 8.699 9.123 0.645 -1.1655 0.9281 0.6325 +32355TIP3 OH251687 11.459 9.054 19.893 -0.4818 0.2399 -0.0706 +32355TIP3 H151688 11.409 8.982 19.856 -0.9947 0.6596 -0.2145 +32355TIP3 H251689 11.532 9.067 19.833 0.2059 -0.8183 0.4988 +32356TIP3 OH251690 3.788 6.077 19.526 0.1917 0.3046 -0.1988 +32356TIP3 H151691 3.694 6.071 19.544 0.2655 -2.0767 -0.2821 +32356TIP3 H251692 3.828 6.086 19.612 -0.0855 0.7916 -0.1191 +32357TIP3 OH251693 5.564 2.012 22.392 -0.4133 0.3111 0.1479 +32357TIP3 H151694 5.628 2.083 22.387 -0.1332 -0.0259 -1.5647 +32357TIP3 H251695 5.538 1.996 22.301 -1.4923 -0.8661 0.6284 +32358TIP3 OH251696 10.819 0.440 2.664 0.1215 0.1198 -0.2042 +32358TIP3 H151697 10.740 0.385 2.660 -1.1977 1.4382 3.3961 +32358TIP3 H251698 10.804 0.508 2.598 -0.9466 -0.5916 -0.7331 +32359TIP3 OH251699 4.676 2.127 0.352 1.2281 -0.2159 -0.5007 +32359TIP3 H151700 4.693 2.163 0.265 2.3732 1.6774 0.4222 +32359TIP3 H251701 4.603 2.179 0.386 -0.6048 -2.3053 -1.0330 +32360TIP3 OH251702 6.228 1.005 21.791 -0.3478 -0.3400 -0.3059 +32360TIP3 H151703 6.277 1.081 21.823 0.8507 -1.4071 0.5163 +32360TIP3 H251704 6.195 0.963 21.871 -0.5678 -0.9627 -0.7182 +32361TIP3 OH251705 1.116 4.994 21.844 0.0165 -0.4451 0.1550 +32361TIP3 H151706 1.096 4.996 21.750 -0.2782 -0.5681 0.2133 +32361TIP3 H251707 1.202 4.953 21.849 0.3344 0.1678 -0.1119 +32362TIP3 OH251708 4.928 9.287 19.197 0.2958 0.2600 -0.1557 +32362TIP3 H151709 4.851 9.301 19.143 -0.1516 0.0617 0.4203 +32362TIP3 H251710 4.971 9.373 19.201 0.2988 0.2911 -0.7564 +32363TIP3 OH251711 4.495 10.837 0.285 0.3334 0.2878 0.4261 +32363TIP3 H151712 4.535 10.924 0.281 0.0798 0.5131 1.9403 +32363TIP3 H251713 4.410 10.852 0.327 0.9414 -0.8561 2.2200 +32364TIP3 OH251714 10.449 10.862 3.275 -0.5542 -0.0431 -0.2540 +32364TIP3 H151715 10.403 10.832 3.354 -1.6182 0.6797 -0.5793 +32364TIP3 H251716 10.383 10.857 3.206 0.1423 0.1089 -0.9410 +32365TIP3 OH251717 0.482 1.152 0.515 -0.0033 0.6990 0.6102 +32365TIP3 H151718 0.485 1.224 0.578 -0.5471 2.2020 -1.0161 +32365TIP3 H251719 0.556 1.168 0.456 0.8991 -1.0511 1.1840 +32366TIP3 OH251720 0.094 2.935 22.437 -0.2455 0.4581 0.2857 +32366TIP3 H151721 0.162 2.870 22.452 -0.4120 -0.0444 -1.0192 +32366TIP3 H251722 0.038 2.931 22.514 -0.8192 -1.6685 -0.1824 +32367TIP3 OH251723 6.996 11.515 22.040 -0.2438 -0.2974 0.4699 +32367TIP3 H151724 7.040 11.594 22.007 -3.5298 1.8833 0.8345 +32367TIP3 H251725 7.028 11.445 21.983 2.2970 1.3609 -0.3377 +32368TIP3 OH251726 7.235 11.055 21.867 -0.3831 0.0895 -0.5101 +32368TIP3 H151727 7.297 10.983 21.876 -1.2111 -0.5808 -0.0472 +32368TIP3 H251728 7.180 11.049 21.945 -0.9358 0.7653 -0.8396 +32369TIP3 OH251729 6.482 1.987 19.639 0.1131 0.2743 -0.1802 +32369TIP3 H151730 6.510 1.895 19.648 0.4587 0.4674 0.9501 +32369TIP3 H251731 6.480 2.003 19.545 -1.0953 -1.2432 -0.4492 +32370TIP3 OH251732 11.085 6.247 0.699 0.2598 0.2475 -0.1260 +32370TIP3 H151733 11.155 6.285 0.645 0.8002 -1.2832 -0.5353 +32370TIP3 H251734 11.126 6.172 0.741 -1.4442 -1.4769 -1.3870 +32371TIP3 OH251735 2.761 3.424 22.074 -0.5294 0.3435 -0.5130 +32371TIP3 H151736 2.703 3.499 22.063 -0.2947 0.5554 -0.3248 +32371TIP3 H251737 2.848 3.463 22.089 -0.8040 0.1283 2.2277 +32372TIP3 OH251738 8.830 1.377 21.432 -0.0280 -0.4405 0.3777 +32372TIP3 H151739 8.885 1.310 21.471 0.5580 0.2725 0.8125 +32372TIP3 H251740 8.804 1.342 21.347 0.1984 -1.2447 0.6360 +32373TIP3 OH251741 10.182 3.463 21.239 0.3890 -0.4565 0.5848 +32373TIP3 H151742 10.086 3.465 21.248 0.4682 0.9307 1.4211 +32373TIP3 H251743 10.210 3.394 21.300 -0.0375 -0.3350 0.9267 +32374TIP3 OH251744 6.391 11.027 22.287 0.4578 0.1037 -0.2330 +32374TIP3 H151745 6.332 11.004 22.358 -1.1417 0.4105 -1.4162 +32374TIP3 H251746 6.348 10.995 22.208 2.2042 -0.2627 -1.1016 +32375TIP3 OH251747 8.445 9.706 0.090 0.1358 0.1497 -0.0937 +32375TIP3 H151748 8.484 9.791 0.110 1.7914 -0.4529 -0.6144 +32375TIP3 H251749 8.420 9.671 0.175 -0.0992 0.9419 0.1693 +32376TIP3 OH251750 8.669 10.124 2.407 0.1713 -0.2787 0.0615 +32376TIP3 H151751 8.718 10.205 2.419 -0.2632 0.0411 -0.2518 +32376TIP3 H251752 8.583 10.153 2.377 -0.6194 -0.7390 1.7256 +32377TIP3 OH251753 6.117 10.583 2.314 -0.2772 0.3740 0.0706 +32377TIP3 H151754 6.176 10.561 2.387 -0.9537 -0.1162 0.4706 +32377TIP3 H251755 6.102 10.677 2.324 0.2632 0.4664 0.0859 +32378TIP3 OH251756 4.613 9.860 19.475 0.0828 0.3322 -1.0411 +32378TIP3 H151757 4.649 9.771 19.473 0.7115 0.6000 -2.3020 +32378TIP3 H251758 4.533 9.851 19.527 1.0939 -0.5891 0.4476 +32379TIP3 OH251759 5.812 9.681 21.330 0.3254 0.3577 -0.1554 +32379TIP3 H151760 5.814 9.603 21.275 -3.9876 0.1113 -0.3317 +32379TIP3 H251761 5.759 9.655 21.407 0.4049 2.5541 0.7174 +32380TIP3 OH251762 8.318 0.792 1.682 0.0870 0.1423 0.3020 +32380TIP3 H151763 8.300 0.862 1.620 -0.4461 -1.2723 -1.2392 +32380TIP3 H251764 8.407 0.810 1.713 1.6875 -0.6843 -3.2769 +32381TIP3 OH251765 5.639 8.442 21.527 -0.0422 0.2287 0.5611 +32381TIP3 H151766 5.632 8.483 21.441 -0.7451 0.6070 0.7895 +32381TIP3 H251767 5.724 8.399 21.526 0.5923 1.4538 0.2060 +32382TIP3 OH251768 7.751 10.005 0.423 0.1705 0.2802 0.0892 +32382TIP3 H151769 7.726 10.079 0.368 -0.9075 0.4313 0.7435 +32382TIP3 H251770 7.680 9.941 0.410 -0.4332 0.5647 1.7329 +32383TIP3 OH251771 3.722 4.470 3.003 0.1391 0.3117 -0.3994 +32383TIP3 H151772 3.640 4.422 3.018 1.3880 -1.5636 0.7631 +32383TIP3 H251773 3.732 4.470 2.908 0.1177 -1.8562 -0.4626 +32384TIP3 OH251774 11.075 11.305 22.248 -0.0007 0.1598 -0.1182 +32384TIP3 H151775 11.072 11.324 22.342 0.3138 -1.4046 0.2435 +32384TIP3 H251776 11.070 11.391 22.206 -1.1373 0.8371 1.2928 +32385TIP3 OH251777 0.522 0.683 21.002 0.0389 -0.0632 -0.4577 +32385TIP3 H151778 0.435 0.721 20.989 0.0013 0.4882 1.2369 +32385TIP3 H251779 0.508 0.589 20.997 -0.1464 0.0216 -3.0071 +32386TIP3 OH251780 1.716 6.284 2.160 0.1449 -0.2531 0.2725 +32386TIP3 H151781 1.640 6.305 2.214 0.0760 1.9335 -0.5710 +32386TIP3 H251782 1.692 6.203 2.115 -1.2860 -0.1213 0.7378 +32387TIP3 OH251783 9.760 5.176 3.027 -0.7167 -1.3211 -0.0832 +32387TIP3 H151784 9.824 5.177 2.955 -0.2759 -1.7283 0.2950 +32387TIP3 H251785 9.800 5.228 3.096 -1.4660 -0.3059 -0.3951 +32388TIP3 OH251786 0.772 3.206 1.051 0.2953 0.4860 -0.0353 +32388TIP3 H151787 0.774 3.207 0.956 -0.9794 -1.5112 -0.1498 +32388TIP3 H251788 0.810 3.121 1.075 0.3658 0.8433 1.2308 +32389TIP3 OH251789 2.487 11.347 3.327 -0.0218 0.4068 0.2069 +32389TIP3 H151790 2.432 11.306 3.261 0.4360 0.7673 -0.4117 +32389TIP3 H251791 2.563 11.289 3.335 -0.7283 -0.3972 1.4776 +32390TIP3 OH251792 2.628 6.271 21.907 -0.5121 -0.1578 -0.3893 +32390TIP3 H151793 2.562 6.210 21.941 -1.4914 1.2954 0.4056 +32390TIP3 H251794 2.600 6.289 21.818 -1.5322 0.8543 0.1093 +32391TIP3 OH251795 8.877 10.619 2.630 -0.3796 0.0436 0.2716 +32391TIP3 H151796 8.933 10.695 2.643 1.4069 -1.3202 1.0200 +32391TIP3 H251797 8.791 10.655 2.610 0.3558 2.2377 0.8255 +32392TIP3 OH251798 1.640 4.139 20.040 0.2408 -0.3207 0.4952 +32392TIP3 H151799 1.569 4.179 20.091 0.4376 -0.2174 0.6931 +32392TIP3 H251800 1.599 4.066 19.995 -0.9644 2.0956 -2.6630 +32393TIP3 OH251801 6.151 7.658 1.905 0.0573 0.6034 0.0270 +32393TIP3 H151802 6.157 7.753 1.897 -1.7723 0.9157 1.6234 +32393TIP3 H251803 6.200 7.637 1.984 0.5979 0.1717 -0.4121 +32394TIP3 OH251804 8.000 0.130 2.947 -0.0378 0.6674 -0.1144 +32394TIP3 H151805 7.907 0.131 2.970 -0.3288 -0.3070 -1.1729 +32394TIP3 H251806 8.043 0.087 3.021 -0.5546 0.2194 -0.0723 +32395TIP3 OH251807 4.734 7.369 2.677 0.3149 0.1952 -0.0543 +32395TIP3 H151808 4.759 7.443 2.732 0.8716 0.0110 -0.0545 +32395TIP3 H251809 4.805 7.306 2.688 0.0306 -0.1807 -0.3519 +32396TIP3 OH251810 9.122 8.339 1.370 0.0983 -0.0494 0.3112 +32396TIP3 H151811 9.097 8.251 1.399 -1.1299 0.0644 -0.3452 +32396TIP3 H251812 9.204 8.326 1.322 -0.7500 -1.0533 -0.9266 +32397TIP3 OH251813 3.165 5.825 4.029 0.7862 0.4572 0.1307 +32397TIP3 H151814 3.153 5.920 4.018 1.0765 0.6951 1.6566 +32397TIP3 H251815 3.194 5.815 4.120 0.8693 -1.0950 -0.0448 +32398TIP3 OH251816 10.281 5.586 0.621 0.2312 0.0923 -0.1831 +32398TIP3 H151817 10.284 5.668 0.670 -1.9279 0.7877 -1.0905 +32398TIP3 H251818 10.214 5.534 0.664 0.7597 -0.7302 -0.3280 +32399TIP3 OH251819 0.179 5.098 2.337 0.3243 0.7437 0.1587 +32399TIP3 H151820 0.167 5.179 2.288 0.4764 0.4073 -0.4436 +32399TIP3 H251821 0.149 5.119 2.426 -2.9353 0.5152 -0.7776 +32400TIP3 OH251822 11.503 2.393 2.858 0.0463 0.4964 0.1727 +32400TIP3 H151823 11.528 2.323 2.918 0.2848 1.3151 1.0580 +32400TIP3 H251824 11.573 2.395 2.793 -0.0744 -0.2225 0.0157 +32401TIP3 OH251825 9.462 2.681 2.492 -0.3139 0.0422 -0.3934 +32401TIP3 H151826 9.525 2.658 2.424 -0.2507 -2.2743 0.3721 +32401TIP3 H251827 9.504 2.656 2.574 -1.7965 -0.6239 0.2062 +32402TIP3 OH251828 6.564 1.223 22.494 -0.0427 -0.6293 -0.1579 +32402TIP3 H151829 6.632 1.164 22.527 -0.3497 -1.8354 -1.5997 +32402TIP3 H251830 6.611 1.284 22.437 -0.0282 -0.7487 -0.2704 +32403TIP3 OH251831 4.385 10.076 21.788 0.0770 -0.1474 0.1170 +32403TIP3 H151832 4.415 10.119 21.868 0.2640 -0.6819 0.3340 +32403TIP3 H251833 4.434 10.119 21.718 0.1955 0.0530 0.3241 +32404TIP3 OH251834 5.817 0.025 2.401 0.0735 0.0772 0.0554 +32404TIP3 H151835 5.855 0.019 2.489 0.1778 0.4323 0.0352 +32404TIP3 H251836 5.881 -0.018 2.345 0.7589 1.2140 -0.0689 +32405TIP3 OH251837 2.809 0.042 1.371 -0.3511 0.3620 0.6381 +32405TIP3 H151838 2.893 0.067 1.410 0.0626 4.0893 -2.1288 +32405TIP3 H251839 2.831 -0.027 1.308 0.3584 0.3025 0.9469 +32406TIP3 OH251840 8.881 10.198 3.536 0.6926 0.2940 0.5381 +32406TIP3 H151841 8.944 10.270 3.538 -1.7056 2.5795 0.0825 +32406TIP3 H251842 8.900 10.151 3.455 -0.0073 2.7814 -1.1757 +32407TIP3 OH251843 0.509 7.597 21.504 -0.1975 -0.1739 -0.0138 +32407TIP3 H151844 0.443 7.665 21.491 -1.1044 -1.4373 -2.7611 +32407TIP3 H251845 0.466 7.531 21.558 -0.3965 0.0169 0.0601 +32408TIP3 OH251846 7.151 3.063 22.148 -0.1956 -0.7295 -0.0294 +32408TIP3 H151847 7.184 3.021 22.069 -1.0618 0.1070 -0.8603 +32408TIP3 H251848 7.070 3.107 22.121 -0.1490 0.1578 1.1459 +32409TIP3 OH251849 10.796 6.557 0.237 0.8740 -0.3322 -0.6905 +32409TIP3 H151850 10.739 6.594 0.169 0.1718 -0.6678 -0.3060 +32409TIP3 H251851 10.761 6.468 0.251 0.0054 0.2366 1.1687 +32410TIP3 OH251852 2.336 1.704 2.965 -0.2455 0.5517 0.0610 +32410TIP3 H151853 2.258 1.673 3.009 0.3940 -2.1379 -0.5368 +32410TIP3 H251854 2.306 1.733 2.879 -0.5736 -0.9507 -0.3602 +32411TIP3 OH251855 7.636 10.016 19.481 -0.3925 0.0891 0.4253 +32411TIP3 H151856 7.575 9.962 19.533 -1.1297 -1.4233 -1.8607 +32411TIP3 H251857 7.715 9.963 19.476 -0.2560 0.3200 0.1674 +32412TIP3 OH251858 4.787 11.288 0.632 -0.2774 -0.4452 -0.4777 +32412TIP3 H151859 4.830 11.240 0.704 -1.5228 0.7276 1.1010 +32412TIP3 H251860 4.754 11.219 0.574 -0.8630 -1.5027 1.0488 +32413TIP3 OH251861 7.350 0.962 19.458 0.6785 0.4514 0.1084 +32413TIP3 H151862 7.371 1.056 19.458 0.1189 0.5836 0.5348 +32413TIP3 H251863 7.263 0.957 19.419 0.9858 0.0356 -0.5345 +32414TIP3 OH251864 0.282 8.719 3.778 -0.4543 0.4901 -0.3012 +32414TIP3 H151865 0.313 8.791 3.832 -1.0000 1.0769 -0.7435 +32414TIP3 H251866 0.263 8.760 3.693 -0.9277 -0.1387 -0.5061 +32415TIP3 OH251867 7.370 9.469 3.912 -0.2099 -0.0340 -0.1846 +32415TIP3 H151868 7.407 9.477 3.824 -0.7805 0.3938 -0.3918 +32415TIP3 H251869 7.332 9.555 3.930 -1.7718 -0.6782 -0.2827 +32416TIP3 OH251870 10.487 1.303 0.950 0.0251 0.4962 -0.4195 +32416TIP3 H151871 10.486 1.319 1.044 0.6597 0.3854 -0.3899 +32416TIP3 H251872 10.416 1.357 0.916 -0.2192 0.5246 0.1252 +32417TIP3 OH251873 9.636 4.929 3.037 -0.9486 0.8400 0.1016 +32417TIP3 H151874 9.664 4.860 2.976 -1.5780 1.9786 -1.5650 +32417TIP3 H251875 9.677 5.008 3.003 -2.2470 1.7048 0.4643 +32418TIP3 OH251876 3.401 0.741 20.482 -0.2903 0.3035 -0.0309 +32418TIP3 H151877 3.327 0.766 20.427 0.2022 1.0815 -0.3548 +32418TIP3 H251878 3.365 0.742 20.571 -0.9674 -0.5121 -0.2796 +32419TIP3 OH251879 2.393 4.350 21.316 -0.0436 0.3444 -0.1379 +32419TIP3 H151880 2.401 4.437 21.354 1.5921 1.2080 -2.2774 +32419TIP3 H251881 2.304 4.322 21.337 -0.8017 2.7552 0.1079 +32420TIP3 OH251882 2.275 6.100 0.369 0.4028 -0.1570 0.1709 +32420TIP3 H151883 2.181 6.118 0.367 0.3193 -0.5778 -1.8210 +32420TIP3 H251884 2.311 6.163 0.432 -1.0333 0.9110 -0.0423 +32421TIP3 OH251885 7.499 1.544 22.415 -0.3724 0.2826 0.1822 +32421TIP3 H151886 7.522 1.623 22.464 0.4296 0.1323 0.0615 +32421TIP3 H251887 7.452 1.490 22.478 -1.2445 0.9994 0.1662 +32422TIP3 OH251888 8.691 8.548 19.864 0.1867 -0.1369 -0.2330 +32422TIP3 H151889 8.727 8.607 19.930 -1.0173 -0.5499 0.8397 +32422TIP3 H251890 8.730 8.463 19.886 -0.0835 -0.2417 -0.1569 +32423TIP3 OH251891 2.658 2.526 20.397 -0.6770 -0.5081 -0.2799 +32423TIP3 H151892 2.662 2.432 20.383 1.6490 -0.8478 1.8693 +32423TIP3 H251893 2.736 2.560 20.353 -1.3385 0.4007 -0.7854 +32424TIP3 OH251894 6.614 0.758 21.173 -0.1874 0.2802 -0.0031 +32424TIP3 H151895 6.642 0.668 21.191 0.5770 0.5899 0.3700 +32424TIP3 H251896 6.538 0.770 21.230 -0.2676 -0.1100 -0.0205 +32425TIP3 OH251897 8.817 8.313 2.468 0.3159 -0.2232 -0.7365 +32425TIP3 H151898 8.816 8.408 2.467 0.0503 -0.1651 1.2543 +32425TIP3 H251899 8.903 8.289 2.432 0.9974 0.8208 0.1534 +32426TIP3 OH251900 10.972 1.568 0.882 -0.6377 0.0667 -0.2783 +32426TIP3 H151901 11.042 1.581 0.946 0.7521 -1.1074 -1.4941 +32426TIP3 H251902 10.896 1.544 0.935 0.0267 0.7392 1.0321 +32427TIP3 OH251903 5.864 5.487 4.129 0.0782 0.3634 0.1539 +32427TIP3 H151904 5.830 5.549 4.194 0.2508 0.4529 0.1607 +32427TIP3 H251905 5.872 5.404 4.176 -0.2057 0.3201 0.1304 +32428TIP3 OH251906 4.438 5.257 21.794 0.2201 0.0767 -0.3360 +32428TIP3 H151907 4.464 5.340 21.834 -1.2216 0.3877 -0.0009 +32428TIP3 H251908 4.500 5.246 21.721 -0.8245 2.5363 -1.7193 +32429TIP3 OH251909 10.241 6.925 1.438 -0.1619 -0.4794 -0.3013 +32429TIP3 H151910 10.179 6.994 1.413 -1.3598 -1.4777 -0.1796 +32429TIP3 H251911 10.227 6.913 1.532 0.3096 -0.6249 -0.2486 +32430TIP3 OH251912 5.577 10.643 20.675 -0.4767 0.2635 0.2512 +32430TIP3 H151913 5.498 10.601 20.708 -0.3274 1.0404 1.7016 +32430TIP3 H251914 5.550 10.688 20.595 -1.1894 -0.5360 0.0407 +32431TIP3 OH251915 3.606 6.206 1.377 -0.0392 -0.0535 -0.7096 +32431TIP3 H151916 3.524 6.243 1.344 -0.4856 -0.2649 0.1406 +32431TIP3 H251917 3.670 6.276 1.365 -0.8897 1.0711 0.9551 +32432TIP3 OH251918 9.485 9.371 19.766 0.5803 -0.7993 0.3992 +32432TIP3 H151919 9.453 9.389 19.854 0.9095 0.8121 0.2261 +32432TIP3 H251920 9.564 9.424 19.758 -0.0610 0.0125 -1.2330 +32433TIP3 OH251921 2.872 8.059 20.200 -0.2966 0.2902 -0.3036 +32433TIP3 H151922 2.918 7.993 20.147 0.5636 0.6275 0.0189 +32433TIP3 H251923 2.940 8.119 20.229 -1.0815 1.3767 -0.6414 +32434TIP3 OH251924 2.130 5.004 3.317 0.3610 0.4131 -0.0614 +32434TIP3 H151925 2.056 4.987 3.259 1.2945 -0.8212 -0.9430 +32434TIP3 H251926 2.096 5.065 3.382 -1.3735 0.0287 -0.5546 +32435TIP3 OH251927 1.462 6.918 2.647 -0.6317 -0.2551 0.2650 +32435TIP3 H151928 1.454 6.976 2.571 -0.0255 -2.8272 -1.9131 +32435TIP3 H251929 1.485 6.977 2.719 -0.2404 2.2184 -1.7219 +32436TIP3 OH251930 2.203 6.519 19.951 0.3872 0.4152 0.0103 +32436TIP3 H151931 2.181 6.581 19.881 0.1963 -0.4389 -0.7059 +32436TIP3 H251932 2.119 6.484 19.980 0.4200 1.1520 1.0569 +32437TIP3 OH251933 2.232 7.252 19.707 0.4304 -0.0981 0.2796 +32437TIP3 H151934 2.261 7.182 19.766 0.2306 0.9131 1.6134 +32437TIP3 H251935 2.149 7.282 19.744 0.7106 1.1056 -0.0475 +32438TIP3 OH251936 4.792 4.407 0.301 -0.2583 0.2409 -0.6975 +32438TIP3 H151937 4.794 4.493 0.258 0.4684 -0.0981 -1.3644 +32438TIP3 H251938 4.869 4.362 0.268 0.0800 -0.2041 0.6484 +32439TIP3 OH251939 9.748 9.605 2.027 -0.4843 -0.2820 -0.4394 +32439TIP3 H151940 9.762 9.684 2.079 0.1035 0.4268 -1.6095 +32439TIP3 H251941 9.799 9.538 2.072 -0.2826 0.2184 0.0960 +32440TIP3 OH251942 7.287 1.475 0.580 -0.0768 0.0603 0.7028 +32440TIP3 H151943 7.381 1.458 0.572 0.1943 1.9471 -0.6660 +32440TIP3 H251944 7.272 1.483 0.675 0.7986 -1.8031 1.0472 +32441TIP3 OH251945 7.907 9.859 3.130 -0.3293 -0.7309 0.3620 +32441TIP3 H151946 7.813 9.876 3.120 -0.2424 0.5948 1.4085 +32441TIP3 H251947 7.941 9.940 3.168 1.2480 -1.1955 -0.0079 +32442TIP3 OH251948 6.736 6.891 21.141 -0.1152 -0.1661 -0.3459 +32442TIP3 H151949 6.731 6.819 21.204 0.0496 -1.1055 -1.3665 +32442TIP3 H251950 6.750 6.969 21.194 -0.8660 -0.8041 0.8387 +32443TIP3 OH251951 0.681 0.812 0.400 0.2321 0.5930 -0.2258 +32443TIP3 H151952 0.662 0.728 0.357 0.2910 -0.5489 1.8521 +32443TIP3 H251953 0.603 0.831 0.452 0.6329 1.2861 0.1309 +32444TIP3 OH251954 1.873 5.711 20.812 0.5335 0.3154 -0.3821 +32444TIP3 H151955 1.802 5.752 20.764 -0.6539 -0.4825 0.6179 +32444TIP3 H251956 1.829 5.654 20.876 2.0722 -0.7789 -0.2287 +32445TIP3 OH251957 3.182 1.371 20.530 0.1508 -0.2614 -0.1521 +32445TIP3 H151958 3.217 1.450 20.489 -1.3421 0.9428 0.7627 +32445TIP3 H251959 3.122 1.334 20.464 0.8412 -0.6446 -0.5755 +32446TIP3 OH251960 3.186 9.741 20.037 -0.4995 -0.2105 -0.4537 +32446TIP3 H151961 3.107 9.778 20.078 -0.4233 -1.0542 0.4914 +32446TIP3 H251962 3.255 9.758 20.101 -0.4518 -1.8887 -0.0226 +32447TIP3 OH251963 4.436 8.055 2.452 -0.0825 -0.2800 -0.4704 +32447TIP3 H151964 4.433 7.980 2.393 3.0218 -0.4023 -0.6078 +32447TIP3 H251965 4.382 8.029 2.527 -2.9088 -0.6952 -2.4533 +32448TIP3 OH251966 0.101 0.328 2.159 0.3645 0.4209 0.1544 +32448TIP3 H151967 0.123 0.358 2.248 0.2101 1.9545 -0.2974 +32448TIP3 H251968 0.005 0.319 2.160 0.4013 -0.0032 0.2585 +32449TIP3 OH251969 10.968 7.888 19.351 0.2813 0.3058 0.1310 +32449TIP3 H151970 10.984 7.797 19.375 0.2306 0.0018 -0.9373 +32449TIP3 H251971 11.052 7.918 19.316 0.1751 0.5394 0.0792 +32450TIP3 OH251972 8.800 7.328 2.452 -0.2504 0.6199 0.0121 +32450TIP3 H151973 8.874 7.268 2.447 -0.0315 0.8828 0.0848 +32450TIP3 H251974 8.748 7.295 2.525 -0.4924 0.1161 -0.3822 +32451TIP3 OH251975 11.470 5.000 0.537 -0.2152 0.0890 -0.3590 +32451TIP3 H151976 11.458 5.086 0.578 2.6825 1.1545 -1.4742 +32451TIP3 H251977 11.388 4.985 0.490 -0.3723 2.8781 -1.1695 +32452TIP3 OH251978 3.171 9.210 22.220 0.0321 0.0561 -0.1430 +32452TIP3 H151979 3.156 9.156 22.142 -1.7578 0.7851 -0.3466 +32452TIP3 H251980 3.098 9.191 22.277 1.3656 -0.5130 1.4552 +32453TIP3 OH251981 3.496 2.202 22.264 -0.1867 0.5061 0.2415 +32453TIP3 H151982 3.410 2.239 22.243 -0.6655 -0.1556 0.9845 +32453TIP3 H251983 3.481 2.108 22.270 0.6089 0.3757 0.3143 +32454TIP3 OH251984 3.324 6.472 2.843 0.9441 -0.6414 -0.1800 +32454TIP3 H151985 3.346 6.565 2.835 0.4529 -0.3727 1.3762 +32454TIP3 H251986 3.376 6.441 2.917 -0.2453 -1.1561 0.4667 +32455TIP3 OH251987 0.204 7.508 0.594 -0.2574 0.4065 0.1351 +32455TIP3 H151988 0.230 7.492 0.503 0.1326 0.9755 0.1438 +32455TIP3 H251989 0.217 7.423 0.637 1.1352 0.5325 0.0230 +32456TIP3 OH251990 7.796 2.670 20.714 0.0779 0.1312 0.7442 +32456TIP3 H151991 7.825 2.617 20.789 -2.3607 -2.2767 0.1716 +32456TIP3 H251992 7.705 2.691 20.733 -0.8960 -1.2662 -1.8101 +32457TIP3 OH251993 8.536 2.022 20.656 0.3172 0.9640 0.7600 +32457TIP3 H151994 8.619 2.066 20.674 0.0538 2.9224 -2.0093 +32457TIP3 H251995 8.560 1.942 20.610 0.7999 2.5277 -1.9409 +32458TIP3 OH251996 8.250 5.929 19.778 0.0121 0.0355 -0.8441 +32458TIP3 H151997 8.336 5.904 19.745 1.7849 3.1689 0.8986 +32458TIP3 H251998 8.207 5.970 19.704 1.2360 1.0051 -1.0582 +32459TIP3 OH251999 5.862 5.686 3.462 0.0253 0.2582 0.1646 +32459TIP3 H152000 5.894 5.611 3.412 -0.1867 -0.8164 1.5815 +32459TIP3 H252001 5.780 5.656 3.501 -0.7329 1.6686 -0.2389 +32460TIP3 OH252002 9.792 3.415 20.011 -0.3897 -0.2097 -0.7103 +32460TIP3 H152003 9.843 3.457 20.080 -0.2081 -1.3911 -0.0913 +32460TIP3 H252004 9.769 3.486 19.951 -0.2864 0.8010 0.3946 +32461TIP3 OH252005 6.393 9.427 20.799 0.2803 0.7215 -0.2829 +32461TIP3 H152006 6.424 9.343 20.834 -2.4782 -0.4334 -0.3537 +32461TIP3 H252007 6.369 9.407 20.708 -2.1681 1.0149 0.2272 +32462TIP3 OH252008 7.786 2.736 19.495 -0.0557 0.6123 -0.3585 +32462TIP3 H152009 7.751 2.682 19.566 0.0976 0.2631 -0.5408 +32462TIP3 H252010 7.880 2.720 19.497 -0.1680 -0.3803 -1.4077 +32463TIP3 OH252011 8.233 4.755 0.336 -0.1872 -0.3326 0.4062 +32463TIP3 H152012 8.170 4.819 0.304 0.3767 0.3561 0.6488 +32463TIP3 H252013 8.207 4.673 0.294 -1.9889 -0.3425 1.4865 +32464TIP3 OH252014 0.146 5.107 19.905 0.4182 -1.1439 -0.0253 +32464TIP3 H152015 0.051 5.106 19.896 0.1456 -0.5577 2.2574 +32464TIP3 H252016 0.171 5.015 19.911 0.0646 -1.3152 -1.0099 +32465TIP3 OH252017 9.719 8.767 19.994 -0.4634 0.0378 0.4110 +32465TIP3 H152018 9.794 8.711 20.015 -0.3399 0.0051 -0.1046 +32465TIP3 H252019 9.643 8.709 20.001 -0.2384 -0.4722 -1.1620 +32466TIP3 OH252020 5.462 9.684 0.052 0.0491 -0.4593 -0.6699 +32466TIP3 H152021 5.435 9.667 -0.038 -0.7954 -1.8868 -0.1756 +32466TIP3 H252022 5.391 9.736 0.090 0.9894 1.2652 -1.1502 +32467TIP3 OH252023 7.695 11.094 21.682 0.2024 -0.3506 0.2266 +32467TIP3 H152024 7.632 11.027 21.655 -0.2598 -0.3484 1.2347 +32467TIP3 H252025 7.693 11.159 21.611 1.1446 -1.6894 -1.0837 +32468TIP3 OH252026 4.997 5.501 0.640 -0.3533 -0.3568 0.5267 +32468TIP3 H152027 4.955 5.520 0.557 -0.7678 -1.0728 0.5634 +32468TIP3 H252028 4.993 5.405 0.648 0.0465 -0.3294 1.1764 +32469TIP3 OH252029 7.891 10.717 19.219 -0.0828 0.2815 -0.4171 +32469TIP3 H152030 7.949 10.641 19.225 -0.9886 -0.3933 -0.0023 +32469TIP3 H252031 7.949 10.792 19.231 0.7863 -0.3535 -0.5543 +32470TIP3 OH252032 6.407 1.523 20.968 -0.1927 0.1523 -0.2526 +32470TIP3 H152033 6.399 1.464 20.893 -0.1230 1.3319 -1.2220 +32470TIP3 H252034 6.477 1.486 21.021 -0.5443 -0.9434 -0.5302 +32471TIP3 OH252035 4.217 0.533 21.168 0.0778 0.5507 0.0901 +32471TIP3 H152036 4.251 0.450 21.201 -0.2134 0.4246 0.0789 +32471TIP3 H252037 4.170 0.509 21.087 0.8752 0.8661 -0.4814 +32472TIP3 OH252038 10.373 1.615 3.968 0.2868 0.8492 -0.0542 +32472TIP3 H152039 10.455 1.662 3.957 1.2019 -0.7787 -0.5417 +32472TIP3 H252040 10.306 1.683 3.965 1.5580 2.1455 -0.3513 +32473TIP3 OH252041 7.939 10.999 20.187 -0.1912 -0.0859 0.6070 +32473TIP3 H152042 8.030 10.984 20.159 -0.3444 0.9290 -0.5332 +32473TIP3 H252043 7.887 10.982 20.108 -1.0300 -0.8918 1.3201 +32474TIP3 OH252044 4.923 4.477 19.777 -0.3472 -0.1861 0.1541 +32474TIP3 H152045 4.999 4.488 19.720 -0.0642 -0.1836 0.5289 +32474TIP3 H252046 4.934 4.544 19.845 -0.4618 -0.4669 0.4497 +32475TIP3 OH252047 3.644 2.695 3.425 -0.1407 -0.1732 -0.1899 +32475TIP3 H152048 3.664 2.753 3.351 -0.0772 -1.6747 -1.3988 +32475TIP3 H252049 3.552 2.670 3.412 0.5423 -2.4165 -1.2563 +32476TIP3 OH252050 7.281 6.457 1.419 -0.6228 -0.6370 -0.1238 +32476TIP3 H152051 7.337 6.386 1.450 -2.7014 -2.1583 0.3197 +32476TIP3 H252052 7.279 6.519 1.492 2.0667 0.5536 -0.9051 +32477TIP3 OH252053 0.059 0.122 3.353 -0.0673 -0.1503 0.0558 +32477TIP3 H152054 0.029 0.192 3.295 0.7406 0.1891 0.0335 +32477TIP3 H252055 -0.011 0.057 3.351 0.9633 -1.3389 -3.2203 +32478TIP3 OH252056 6.472 11.246 3.215 0.4284 0.0418 -0.3608 +32478TIP3 H152057 6.461 11.335 3.250 0.0093 0.0581 -0.5317 +32478TIP3 H252058 6.419 11.245 3.135 0.1206 -0.4860 -0.1485 +32479TIP3 OH252059 7.846 5.613 21.286 -0.3728 0.3178 0.6059 +32479TIP3 H152060 7.879 5.556 21.217 -1.5047 -0.6482 0.8125 +32479TIP3 H252061 7.769 5.567 21.319 0.1603 0.7174 2.5451 +32480TIP3 OH252062 7.265 6.807 20.332 0.1903 -0.3729 -0.3673 +32480TIP3 H152063 7.225 6.831 20.415 -0.8011 -0.4985 -0.8027 +32480TIP3 H252064 7.249 6.882 20.275 -0.6063 -0.9601 -0.9400 +32481TIP3 OH252065 4.249 5.038 21.528 0.5923 0.7922 -0.1064 +32481TIP3 H152066 4.221 5.074 21.612 1.1483 -0.3533 0.5905 +32481TIP3 H252067 4.174 5.051 21.470 0.4648 2.2665 0.3385 +32482TIP3 OH252068 6.048 4.229 19.635 -0.1160 -0.2025 0.1824 +32482TIP3 H152069 6.115 4.235 19.567 -0.5162 1.9460 -0.1119 +32482TIP3 H252070 5.971 4.196 19.590 -0.2630 0.8176 -0.3375 +32483TIP3 OH252071 6.457 0.934 0.881 0.0240 0.0770 -0.1250 +32483TIP3 H152072 6.525 0.991 0.846 -0.0219 -0.8635 -1.8455 +32483TIP3 H252073 6.492 0.845 0.867 -0.4043 -0.3679 1.4312 +32484TIP3 OH252074 0.567 0.454 21.821 0.3586 0.1565 -0.3730 +32484TIP3 H152075 0.502 0.403 21.869 -0.4059 -1.0225 -2.5144 +32484TIP3 H252076 0.650 0.413 21.841 0.3475 0.9441 1.4683 +32485TIP3 OH252077 8.251 10.961 19.738 0.4261 0.7265 -0.0814 +32485TIP3 H152078 8.179 10.936 19.796 0.0802 1.7963 -0.0403 +32485TIP3 H252079 8.308 10.883 19.736 -0.6340 -0.0685 0.0132 +32486TIP3 OH252080 1.181 1.102 18.376 0.2220 -0.0335 -0.0347 +32486TIP3 H152081 1.146 1.079 18.463 -0.6861 -1.0352 -0.6456 +32486TIP3 H252082 1.111 1.154 18.336 0.7019 0.5505 -0.1276 +32487TIP3 OH252083 10.506 7.339 4.371 -0.0583 -0.4770 0.3926 +32487TIP3 H152084 10.522 7.245 4.361 1.7475 0.0266 -2.6277 +32487TIP3 H252085 10.585 7.381 4.337 -1.3316 2.1721 0.4234 +32488TIP3 OH252086 5.198 10.568 3.742 0.2512 0.0857 -0.4697 +32488TIP3 H152087 5.116 10.613 3.721 -0.4640 0.4900 2.7567 +32488TIP3 H252088 5.180 10.476 3.722 0.4028 0.5802 -3.3693 +32489TIP3 OH252089 9.144 3.626 1.658 -0.5340 0.2229 0.2053 +32489TIP3 H152090 9.209 3.628 1.728 -0.2703 0.7151 -0.0446 +32489TIP3 H252091 9.092 3.706 1.671 1.5205 2.0755 -1.9933 +32490TIP3 OH252092 8.074 9.601 0.483 -0.0409 0.5604 0.0832 +32490TIP3 H152093 8.066 9.696 0.487 -2.6937 0.4263 0.1965 +32490TIP3 H252094 7.983 9.570 0.479 0.7448 -1.8634 -2.3570 +32491TIP3 OH252095 4.960 1.171 20.987 0.1404 -0.0117 -0.6573 +32491TIP3 H152096 4.915 1.231 21.045 -0.1069 0.2211 -1.0868 +32491TIP3 H252097 4.918 1.183 20.902 0.6974 -0.1256 -0.9603 +32492TIP3 OH252098 11.180 1.539 1.880 0.2738 -0.2624 -0.2981 +32492TIP3 H152099 11.216 1.581 1.958 -2.7031 -0.5898 1.4191 +32492TIP3 H252100 11.246 1.475 1.855 1.2571 -0.3186 2.1444 +32493TIP3 OH252101 0.625 1.207 19.524 -0.2864 0.2290 -0.1677 +32493TIP3 H152102 0.572 1.127 19.516 1.3726 -0.8942 -0.4245 +32493TIP3 H252103 0.689 1.186 19.592 1.5598 0.4930 -1.7398 +32494TIP3 OH252104 7.662 10.364 21.482 -0.1236 0.6732 -0.6140 +32494TIP3 H152105 7.645 10.454 21.511 0.6057 1.0854 -1.3794 +32494TIP3 H252106 7.598 10.311 21.527 -0.3816 1.5511 0.0817 +32495TIP3 OH252107 6.031 5.431 19.304 0.1614 -0.1820 0.5113 +32495TIP3 H152108 5.963 5.456 19.366 -0.6198 1.1777 -0.8338 +32495TIP3 H252109 6.075 5.356 19.345 -0.0359 0.9245 2.8689 +32496TIP3 OH252110 11.308 1.251 2.653 -0.0071 -0.6134 0.6031 +32496TIP3 H152111 11.306 1.223 2.561 -2.6462 0.6630 0.1580 +32496TIP3 H252112 11.379 1.315 2.658 0.2493 -0.7969 -0.5422 +32497TIP3 OH252113 6.204 11.341 20.001 -0.1796 -0.0356 0.2214 +32497TIP3 H152114 6.251 11.379 20.075 0.0943 1.0980 -0.5118 +32497TIP3 H252115 6.266 11.344 19.929 -0.9913 0.4222 -0.4739 +32498TIP3 OH252116 0.620 11.332 0.301 0.1458 0.2793 -0.1388 +32498TIP3 H152117 0.681 11.399 0.335 0.8438 -1.0040 1.2553 +32498TIP3 H252118 0.638 11.330 0.207 1.9050 0.3246 0.1496 +32499TIP3 OH252119 7.791 1.623 2.069 -0.1089 -0.3785 0.3472 +32499TIP3 H152120 7.843 1.636 1.990 0.0737 0.5650 0.6117 +32499TIP3 H252121 7.704 1.602 2.037 -0.5785 2.0239 -0.1798 +32500TIP3 OH252122 9.633 2.516 0.907 -0.3216 0.1750 -0.3699 +32500TIP3 H152123 9.687 2.574 0.852 0.2124 0.3013 0.2727 +32500TIP3 H252124 9.693 2.446 0.933 -0.4592 0.3314 0.3825 +32501TIP3 OH252125 1.820 4.084 1.473 -0.0954 0.2235 0.1411 +32501TIP3 H152126 1.773 4.130 1.403 -0.1941 -0.3888 -0.1980 +32501TIP3 H252127 1.831 3.995 1.441 0.5949 0.1471 0.5582 +32502TIP3 OH252128 7.808 0.370 22.529 -0.2859 -0.2959 -0.0942 +32502TIP3 H152129 7.840 0.283 22.552 -0.0247 -0.4038 -0.8312 +32502TIP3 H252130 7.755 0.356 22.450 -1.9283 -0.0772 0.9241 +32503TIP3 OH252131 4.080 8.300 1.906 -0.0970 0.3412 0.0996 +32503TIP3 H152132 4.014 8.236 1.934 0.0361 0.2600 0.2282 +32503TIP3 H252133 4.028 8.374 1.874 -0.2701 -0.2716 -1.1128 +32504TIP3 OH252134 9.271 4.841 0.718 -0.1748 0.1618 0.0590 +32504TIP3 H152135 9.180 4.817 0.701 0.0244 -0.4383 -0.1885 +32504TIP3 H252136 9.318 4.758 0.716 0.2646 0.3771 0.9418 +32505TIP3 OH252137 10.272 6.294 19.983 -0.2503 -0.3784 -0.4416 +32505TIP3 H152138 10.322 6.333 20.054 0.5244 1.7995 -2.0562 +32505TIP3 H252139 10.229 6.369 19.941 -1.3800 -1.7001 -1.7512 +32506TIP3 OH252140 11.307 5.557 3.423 0.1737 -0.3578 -0.2830 +32506TIP3 H152141 11.241 5.489 3.430 -1.1953 1.0521 1.5132 +32506TIP3 H252142 11.385 5.519 3.463 0.1946 -1.6624 -1.4715 +32507TIP3 OH252143 9.392 0.376 19.776 -0.2025 -0.3294 -0.5502 +32507TIP3 H152144 9.396 0.357 19.870 0.2827 0.0942 -0.4797 +32507TIP3 H252145 9.327 0.446 19.768 -0.2195 -0.3426 -0.5283 +32508TIP3 OH252146 3.818 7.336 3.110 -0.4840 0.2313 -0.6681 +32508TIP3 H152147 3.839 7.243 3.113 0.2697 0.3960 -0.7457 +32508TIP3 H252148 3.801 7.360 3.201 -0.0399 0.1659 -0.5688 +32509TIP3 OH252149 6.583 3.764 22.176 0.3778 -1.0912 0.0051 +32509TIP3 H152150 6.663 3.738 22.222 0.3572 -0.2472 0.5369 +32509TIP3 H252151 6.512 3.731 22.229 0.3281 -3.4291 -1.3836 +32510TIP3 OH252152 5.754 6.862 1.647 0.7178 0.6792 -0.1946 +32510TIP3 H152153 5.842 6.880 1.615 -0.2419 2.0378 -2.2706 +32510TIP3 H252154 5.740 6.769 1.627 1.2039 0.7857 -1.0754 +32511TIP3 OH252155 7.690 0.010 0.779 0.2999 0.2759 -0.3986 +32511TIP3 H152156 7.644 0.094 0.777 -0.0569 0.0777 -0.7578 +32511TIP3 H252157 7.677 -0.027 0.692 -2.4976 -1.6988 0.6769 +32512TIP3 OH252158 2.102 3.369 1.625 0.0666 -0.0466 0.3648 +32512TIP3 H152159 2.019 3.393 1.666 0.4663 1.2984 0.4539 +32512TIP3 H252160 2.166 3.373 1.697 0.3887 0.0143 0.0770 +32513TIP3 OH252161 9.723 9.736 3.866 -0.3130 0.0837 -0.1841 +32513TIP3 H152162 9.787 9.749 3.796 -0.8827 -1.3064 -0.9941 +32513TIP3 H252163 9.695 9.645 3.857 -0.4076 -0.1338 1.8662 +32514TIP3 OH252164 1.383 3.033 21.909 -0.7288 0.0706 -0.1164 +32514TIP3 H152165 1.459 3.022 21.966 -1.5396 1.3277 1.2593 +32514TIP3 H252166 1.420 3.040 21.821 0.6290 -0.7497 0.3615 +32515TIP3 OH252167 4.948 -0.004 19.111 -0.5137 -0.1108 -0.0323 +32515TIP3 H152168 5.019 0.019 19.051 -0.1733 -2.0865 -0.4460 +32515TIP3 H252169 4.874 0.049 19.081 1.0939 3.2583 1.4334 +32516TIP3 OH252170 9.862 10.438 1.485 -0.2779 0.6901 0.2829 +32516TIP3 H152171 9.848 10.382 1.561 -1.2460 1.0443 0.3829 +32516TIP3 H252172 9.956 10.435 1.470 -0.1256 0.2762 1.2332 +32517TIP3 OH252173 1.623 1.298 3.363 0.3511 -0.5225 0.3396 +32517TIP3 H152174 1.711 1.260 3.357 1.0575 1.1264 -0.2336 +32517TIP3 H252175 1.631 1.368 3.427 0.0044 1.0014 -1.2241 +32518TIP3 OH252176 2.914 2.041 21.934 -0.2086 -0.3854 0.9852 +32518TIP3 H152177 2.926 1.959 21.981 -3.4522 -0.9990 0.9635 +32518TIP3 H252178 2.937 2.020 21.843 3.7107 0.1683 1.6751 +32519TIP3 OH252179 2.745 6.547 20.729 -0.5638 0.2366 -0.0013 +32519TIP3 H152180 2.748 6.502 20.813 1.0518 1.7691 0.8281 +32519TIP3 H252181 2.740 6.640 20.752 2.3538 0.8635 -1.4792 +32520TIP3 OH252182 8.926 1.348 20.606 0.3426 0.1750 0.1193 +32520TIP3 H152183 8.896 1.436 20.628 1.4600 0.7725 -0.6420 +32520TIP3 H252184 8.888 1.292 20.673 0.6244 1.4211 1.3672 +32521TIP3 OH252185 5.097 10.571 20.204 -0.1372 -0.1069 -0.4742 +32521TIP3 H152186 5.087 10.645 20.144 2.7477 -0.5096 -1.6349 +32521TIP3 H252187 5.032 10.587 20.272 -3.1773 0.7249 -3.3015 +32522TIP3 OH252188 10.893 10.382 21.087 -0.0709 -0.5481 -0.1259 +32522TIP3 H152189 10.828 10.321 21.051 0.1886 -0.0806 -1.4744 +32522TIP3 H252190 10.845 10.433 21.152 -0.8787 -0.6839 -0.5987 +32523TIP3 OH252191 10.706 5.139 20.605 -0.1655 0.5320 0.0020 +32523TIP3 H152192 10.654 5.060 20.591 -1.3172 1.3775 -0.6564 +32523TIP3 H252193 10.647 5.211 20.583 0.8523 1.5867 0.6033 +32524TIP3 OH252194 2.968 8.170 1.816 0.5191 0.4685 0.0251 +32524TIP3 H152195 2.949 8.256 1.854 -0.8563 0.3421 -0.3234 +32524TIP3 H252196 2.989 8.115 1.892 -1.4205 0.4151 0.5629 +32525TIP3 OH252197 7.875 5.830 1.383 -0.2550 0.1780 -0.3225 +32525TIP3 H152198 7.889 5.902 1.445 0.7434 -1.1655 1.0932 +32525TIP3 H252199 7.961 5.789 1.375 -0.9004 -1.1366 -0.7593 +32526TIP3 OH252200 3.402 7.847 3.145 -0.2556 -0.0060 0.2520 +32526TIP3 H152201 3.456 7.826 3.069 0.1083 -0.1630 0.5478 +32526TIP3 H252202 3.328 7.896 3.110 -0.6467 -0.9888 -0.3509 +32527TIP3 OH252203 10.047 2.865 1.693 0.3664 -0.0370 0.4466 +32527TIP3 H152204 10.111 2.928 1.659 1.6973 -1.2728 0.5349 +32527TIP3 H252205 9.971 2.918 1.716 1.8078 1.7007 1.5268 +32528TIP3 OH252206 6.770 5.733 1.422 0.6264 -0.4801 -0.3761 +32528TIP3 H152207 6.746 5.743 1.514 1.6008 1.4535 -0.2859 +32528TIP3 H252208 6.835 5.663 1.421 -1.0254 -2.0968 0.0553 +32529TIP3 OH252209 2.591 10.131 21.260 0.6202 -0.1539 0.6541 +32529TIP3 H152210 2.502 10.135 21.294 0.3215 -1.1203 0.0457 +32529TIP3 H252211 2.618 10.222 21.251 -0.5374 0.1681 0.2879 +32530TIP3 OH252212 9.606 8.569 3.864 0.0728 -0.0919 -0.8352 +32530TIP3 H152213 9.654 8.513 3.803 -1.0130 0.8157 -2.6237 +32530TIP3 H252214 9.656 8.651 3.866 0.4434 -0.3220 0.0290 +32531TIP3 OH252215 5.660 8.634 21.335 -0.3331 -1.0173 -0.8130 +32531TIP3 H152216 5.739 8.595 21.296 -0.5385 -2.2803 -0.0512 +32531TIP3 H252217 5.594 8.628 21.266 0.2279 0.0409 -1.4503 +32532TIP3 OH252218 7.154 0.280 22.153 0.1288 0.1377 0.3001 +32532TIP3 H152219 7.105 0.322 22.083 -0.3463 -1.6716 -0.4970 +32532TIP3 H252220 7.091 0.223 22.196 1.1719 -1.1882 0.1412 +32533TIP3 OH252221 8.886 7.570 2.052 0.3457 0.4177 0.4236 +32533TIP3 H152222 8.911 7.551 1.962 1.1415 -1.0342 0.9155 +32533TIP3 H252223 8.849 7.658 2.049 -2.5666 -0.7197 -1.8865 +32534TIP3 OH252224 8.901 8.267 1.912 -0.1932 0.1332 0.2323 +32534TIP3 H152225 8.976 8.251 1.855 0.5458 2.2585 0.5325 +32534TIP3 H252226 8.924 8.345 1.962 -1.9284 -0.1138 1.5423 +32535TIP3 OH252227 2.873 6.092 3.861 -0.0938 0.7159 0.1523 +32535TIP3 H152228 2.855 6.029 3.791 -0.3233 -0.2725 1.0672 +32535TIP3 H252229 2.902 6.171 3.816 -0.9718 0.3536 -1.0880 +32536TIP3 OH252230 0.736 3.415 20.869 -0.3959 -0.0226 -0.3772 +32536TIP3 H152231 0.738 3.507 20.894 0.2974 -0.0973 -0.1447 +32536TIP3 H252232 0.645 3.399 20.844 -0.8078 0.3906 0.8020 +32537TIP3 OH252233 4.216 7.687 22.138 -0.1226 0.2049 -0.4726 +32537TIP3 H152234 4.306 7.659 22.157 0.1461 1.4706 0.2452 +32537TIP3 H252235 4.198 7.652 22.051 0.6802 -0.9439 -0.2103 +32538TIP3 OH252236 9.590 11.023 1.548 0.0877 0.1251 0.4003 +32538TIP3 H152237 9.522 11.084 1.577 -0.2205 0.3130 -0.6850 +32538TIP3 H252238 9.569 11.006 1.456 1.0549 -0.4272 0.2749 +32539TIP3 OH252239 10.059 5.038 20.083 0.1121 0.0903 -0.5652 +32539TIP3 H152240 10.114 4.973 20.039 0.2386 0.3312 -0.7617 +32539TIP3 H252241 10.089 5.037 20.174 -2.3268 -2.8368 0.3984 +32540TIP3 OH252242 5.473 2.009 1.725 0.3960 -0.2675 -0.0341 +32540TIP3 H152243 5.555 1.980 1.686 0.1194 0.0188 -0.8595 +32540TIP3 H252244 5.473 2.104 1.713 -0.3830 -0.3412 -0.7085 +32541TIP3 OH252245 8.435 8.376 1.032 -0.2601 0.7596 -0.0521 +32541TIP3 H152246 8.426 8.397 1.125 1.3858 -0.1234 0.3403 +32541TIP3 H252247 8.530 8.380 1.016 -0.5890 2.3970 -2.0699 +32542TIP3 OH252248 4.027 2.364 1.144 0.1564 -0.2569 0.1666 +32542TIP3 H152249 3.987 2.400 1.065 0.0641 -1.0505 -0.1595 +32542TIP3 H252250 3.989 2.276 1.152 0.3257 -0.2656 0.9764 +32543TIP3 OH252251 0.225 10.276 19.528 0.0043 -0.0361 -0.1952 +32543TIP3 H152252 0.212 10.205 19.591 -1.3557 -1.0761 -1.5809 +32543TIP3 H252253 0.144 10.280 19.479 0.4480 1.8186 -0.8546 +32544TIP3 OH252254 5.597 2.543 21.510 -0.4229 -1.0326 1.0093 +32544TIP3 H152255 5.593 2.456 21.549 -0.1930 -2.0548 -1.1237 +32544TIP3 H252256 5.523 2.545 21.449 -0.3364 0.2210 0.9181 +32545TIP3 OH252257 9.224 2.891 4.395 0.3428 0.6257 -0.4619 +32545TIP3 H152258 9.144 2.943 4.387 -0.5380 -0.2747 1.8825 +32545TIP3 H252259 9.289 2.951 4.433 -0.1298 0.5465 0.4914 +32546TIP3 OH252260 8.116 7.092 2.735 -0.0858 -0.4698 -0.3205 +32546TIP3 H152261 8.188 7.132 2.686 0.7584 -3.5003 -1.8397 +32546TIP3 H252262 8.153 7.011 2.770 -1.8261 -0.3611 2.0057 +32547TIP3 OH252263 10.042 1.348 19.631 -0.0923 -0.2279 -0.0978 +32547TIP3 H152264 10.085 1.368 19.548 1.1430 3.3981 1.2307 +32547TIP3 H252265 10.114 1.321 19.688 -0.9651 -2.9598 -0.1592 +32548TIP3 OH252266 4.003 1.188 3.424 0.4886 -0.0521 -0.3254 +32548TIP3 H152267 3.953 1.251 3.371 0.1616 -0.1796 -0.1722 +32548TIP3 H252268 4.088 1.181 3.380 0.0340 -0.5672 -1.1466 +32549TIP3 OH252269 0.346 7.472 21.726 0.6550 -0.1676 0.2879 +32549TIP3 H152270 0.288 7.433 21.792 -0.2187 2.2235 1.0336 +32549TIP3 H252271 0.406 7.527 21.777 1.4035 0.0187 -0.7652 +32550TIP3 OH252272 6.231 0.791 2.201 -0.2842 0.3700 0.3354 +32550TIP3 H152273 6.175 0.713 2.203 -0.1790 0.3106 1.9638 +32550TIP3 H252274 6.248 0.805 2.108 -2.0303 -0.3076 -0.1313 +32551TIP3 OH252275 11.305 9.896 3.018 -0.0794 0.0360 0.2495 +32551TIP3 H152276 11.270 9.855 3.097 -0.8762 1.8740 0.9018 +32551TIP3 H252277 11.228 9.921 2.967 0.3899 0.2448 -0.3762 +32552TIP3 OH252278 5.508 2.533 2.521 -0.1768 -0.2996 -0.0759 +32552TIP3 H152279 5.525 2.592 2.448 -2.0882 -1.5876 -1.6660 +32552TIP3 H252280 5.507 2.446 2.482 0.2617 -1.1812 1.7801 +32553TIP3 OH252281 5.714 0.562 2.316 -0.3619 0.2723 0.0750 +32553TIP3 H152282 5.643 0.623 2.337 0.5671 0.8959 1.5429 +32553TIP3 H252283 5.669 0.480 2.293 -1.5866 1.1513 -0.7684 +32554TIP3 OH252284 10.729 9.334 20.838 0.0724 -0.2296 0.1566 +32554TIP3 H152285 10.748 9.391 20.763 0.6306 -1.3445 -0.5822 +32554TIP3 H252286 10.801 9.351 20.899 0.0647 0.0853 0.0833 +32555TIP3 OH252287 6.601 9.039 1.739 -0.4496 0.1490 -0.3595 +32555TIP3 H152288 6.610 8.996 1.825 0.7986 -0.8653 -0.9538 +32555TIP3 H252289 6.595 9.132 1.760 -1.4912 -0.1646 0.8903 +32556TIP3 OH252290 0.852 6.587 19.458 0.3666 -0.2829 0.5130 +32556TIP3 H152291 0.895 6.502 19.461 0.1599 -0.3918 0.3684 +32556TIP3 H252292 0.906 6.643 19.515 -0.8919 -1.1585 2.7130 +32557TIP3 OH252293 6.688 0.229 2.830 0.8147 -0.4062 0.2948 +32557TIP3 H152294 6.764 0.184 2.793 0.4332 -0.6775 -0.1648 +32557TIP3 H252295 6.617 0.164 2.826 -0.3555 0.8607 -2.4620 +32558TIP3 OH252296 5.714 9.811 0.598 -0.6713 0.0659 0.0315 +32558TIP3 H152297 5.664 9.834 0.519 -0.3244 0.2375 -0.1376 +32558TIP3 H252298 5.778 9.881 0.608 0.0987 -0.5801 -0.2330 +32559TIP3 OH252299 5.856 10.070 21.651 0.1462 -0.1646 -0.2176 +32559TIP3 H152300 5.790 10.036 21.591 0.0056 0.0417 -0.1807 +32559TIP3 H252301 5.854 10.165 21.638 0.0144 -0.1065 0.2143 +32560TIP3 OH252302 10.931 8.582 1.028 -0.3173 -0.3085 -0.0935 +32560TIP3 H152303 10.965 8.497 1.056 1.1280 0.1037 -0.5325 +32560TIP3 H252304 10.999 8.618 0.971 -1.6149 0.4428 -1.2408 +32561TIP3 OH252305 11.176 9.831 19.985 0.1993 -0.1750 -0.5285 +32561TIP3 H152306 11.142 9.840 20.074 -1.3070 0.5104 -1.1437 +32561TIP3 H252307 11.221 9.914 19.968 -1.4902 0.6522 -1.1832 +32562TIP3 OH252308 10.446 11.514 1.387 -0.7378 -0.1172 -0.8664 +32562TIP3 H152309 10.399 11.501 1.470 -1.4629 -0.2812 -1.2959 +32562TIP3 H252310 10.472 11.606 1.388 -0.0397 -0.3132 -0.0984 +32563TIP3 OH252311 11.310 6.492 22.429 0.1591 0.5119 0.2743 +32563TIP3 H152312 11.228 6.443 22.430 1.2078 -1.3296 1.0099 +32563TIP3 H252313 11.357 6.459 22.352 1.7450 -1.2874 1.8918 +32564TIP3 OH252314 5.937 9.024 21.345 -0.2853 -0.2203 0.6216 +32564TIP3 H152315 5.862 9.055 21.294 0.7587 0.7486 -0.3726 +32564TIP3 H252316 5.905 9.022 21.436 -1.8835 -1.0522 0.0753 +32565TIP3 OH252317 6.269 4.268 21.576 -0.4793 -0.1308 0.2683 +32565TIP3 H152318 6.352 4.240 21.615 -0.3014 2.2340 1.7600 +32565TIP3 H252319 6.258 4.211 21.500 2.0744 -1.0772 0.5145 +32566TIP3 OH252320 7.869 2.548 21.839 -0.2553 0.5634 0.3484 +32566TIP3 H152321 7.894 2.486 21.907 -1.5742 1.7259 1.9943 +32566TIP3 H252322 7.815 2.612 21.885 -0.2625 2.0283 -1.6036 +32567TIP3 OH252323 7.321 0.015 2.875 -0.5637 0.0248 -0.1371 +32567TIP3 H152324 7.228 0.007 2.896 -0.6416 0.9187 -0.1223 +32567TIP3 H252325 7.365 0.022 2.959 -0.6414 1.1671 -0.1793 +32568TIP3 OH252326 8.766 5.074 20.357 0.3257 0.1738 -0.0860 +32568TIP3 H152327 8.737 5.075 20.448 2.7391 2.5749 0.8035 +32568TIP3 H252328 8.734 5.157 20.321 1.2878 0.2677 -0.7484 +32569TIP3 OH252329 7.716 7.433 2.185 0.5076 0.0023 -0.1487 +32569TIP3 H152330 7.767 7.387 2.118 2.2251 0.9336 0.4563 +32569TIP3 H252331 7.768 7.423 2.265 -0.0311 1.3770 0.3994 +32570TIP3 OH252332 6.350 11.136 18.910 0.1328 0.0529 0.7966 +32570TIP3 H152333 6.426 11.085 18.881 0.6715 0.8833 0.7135 +32570TIP3 H252334 6.380 11.183 18.987 -0.1705 0.7123 0.5191 +32571TIP3 OH252335 7.874 1.196 3.474 -0.0156 0.4177 -0.6280 +32571TIP3 H152336 7.890 1.104 3.496 1.6955 0.6458 -0.7893 +32571TIP3 H252337 7.805 1.193 3.407 0.5717 -0.8102 -1.2138 +32572TIP3 OH252338 10.064 3.942 0.847 0.3639 -0.1573 -0.5162 +32572TIP3 H152339 10.127 3.891 0.897 -0.6593 -0.6518 0.3172 +32572TIP3 H252340 10.066 3.904 0.759 0.3926 -0.9321 -0.1865 +32573TIP3 OH252341 11.386 8.544 2.906 0.4010 0.0120 -0.2007 +32573TIP3 H152342 11.479 8.564 2.907 0.3819 0.3007 -1.5327 +32573TIP3 H252343 11.370 8.510 2.818 -0.7121 -0.1982 0.0699 +32574TIP3 OH252344 8.905 2.617 20.751 -0.7356 0.2304 -0.1782 +32574TIP3 H152345 8.971 2.575 20.806 2.0281 1.6545 -2.1345 +32574TIP3 H252346 8.934 2.708 20.744 -2.5451 0.7687 -1.6987 +32575TIP3 OH252347 6.506 9.304 21.709 -0.2747 0.7213 0.3671 +32575TIP3 H152348 6.440 9.368 21.737 0.2336 1.2766 0.3041 +32575TIP3 H252349 6.456 9.225 21.692 -0.6838 0.4936 2.3789 +32576TIP3 OH252350 5.548 7.976 2.404 -0.2136 -0.2113 0.5335 +32576TIP3 H152351 5.513 7.980 2.315 -0.4001 -2.4081 0.4652 +32576TIP3 H252352 5.632 7.930 2.395 0.0496 0.0687 1.4286 +32577TIP3 OH252353 4.766 8.799 2.752 0.6931 0.0259 0.5188 +32577TIP3 H152354 4.781 8.760 2.665 0.0687 0.8869 0.0058 +32577TIP3 H252355 4.840 8.858 2.765 1.6579 -1.3154 1.3113 +32578TIP3 OH252356 8.428 11.404 2.703 -0.1617 -0.0700 -0.3340 +32578TIP3 H152357 8.466 11.467 2.765 -0.1865 0.0826 -0.4738 +32578TIP3 H252358 8.384 11.459 2.638 1.0242 -0.1689 -1.2624 +32579TIP3 OH252359 1.421 5.918 19.495 -0.1601 0.2718 0.4063 +32579TIP3 H152360 1.378 5.835 19.515 -0.9553 -0.0219 -2.1278 +32579TIP3 H252361 1.499 5.892 19.444 0.6991 1.0034 1.3177 +32580TIP3 OH252362 7.087 5.508 21.175 -0.7108 0.3869 -0.2820 +32580TIP3 H152363 7.148 5.531 21.104 1.1836 0.2375 1.2011 +32580TIP3 H252364 7.099 5.414 21.187 -0.9537 0.4239 0.2608 +32581TIP3 OH252365 8.505 4.327 20.691 -0.2527 0.1024 0.5657 +32581TIP3 H152366 8.581 4.348 20.745 0.7045 -0.3282 -0.5504 +32581TIP3 H252367 8.512 4.233 20.676 0.5350 0.4549 -1.7211 +32582TIP3 OH252368 1.825 0.536 20.736 -0.2342 0.6568 -0.1815 +32582TIP3 H152369 1.810 0.479 20.661 2.4297 -1.2954 0.5981 +32582TIP3 H252370 1.753 0.517 20.796 1.0462 -2.8163 0.4703 +32583TIP3 OH252371 2.600 1.075 22.370 0.0285 0.2121 -0.2345 +32583TIP3 H152372 2.562 1.133 22.436 0.0632 -0.7198 0.6385 +32583TIP3 H252373 2.525 1.030 22.332 0.1240 -0.6378 0.5345 +32584TIP3 OH252374 3.088 5.698 2.016 -0.3589 -1.0111 0.1086 +32584TIP3 H152375 3.155 5.645 1.973 0.4957 -1.6400 2.0984 +32584TIP3 H252376 3.048 5.639 2.080 -0.3602 0.3414 1.4127 +32585TIP3 OH252377 11.063 9.556 20.765 -0.1810 -0.0752 -0.0012 +32585TIP3 H152378 11.009 9.503 20.824 -1.4465 0.3517 -0.7550 +32585TIP3 H252379 11.005 9.625 20.733 0.6846 0.1418 -1.1865 +32586TIP3 OH252380 9.045 7.160 3.602 0.4634 0.2696 0.2998 +32586TIP3 H152381 9.108 7.232 3.594 2.1001 -1.0588 0.6751 +32586TIP3 H252382 9.027 7.134 3.511 2.9992 -1.3907 0.1799 +32587TIP3 OH252383 4.105 3.926 0.498 0.1011 -0.3136 -0.3751 +32587TIP3 H152384 4.199 3.927 0.514 -0.2701 -0.3012 2.3089 +32587TIP3 H252385 4.074 4.009 0.535 -1.1243 -0.9496 0.0834 +32588TIP3 OH252386 6.690 3.288 21.504 0.0852 -0.9014 0.4814 +32588TIP3 H152387 6.783 3.281 21.486 -0.3116 -0.0623 -2.2576 +32588TIP3 H252388 6.681 3.368 21.556 0.6945 0.5454 -1.5224 +32589TIP3 OH252389 8.476 5.385 20.255 -0.3331 -0.0972 0.4955 +32589TIP3 H152390 8.559 5.359 20.215 -1.2351 -0.2603 -1.4071 +32589TIP3 H252391 8.480 5.480 20.260 0.3582 -0.1563 1.4043 +32590TIP3 OH252392 4.137 0.937 19.911 0.1087 -0.3035 -0.6850 +32590TIP3 H152393 4.207 0.908 19.852 0.1408 -0.0978 -0.7456 +32590TIP3 H252394 4.180 0.948 19.996 -0.1465 -1.6851 -0.3420 +32591TIP3 OH252395 9.675 7.831 2.796 -0.2503 0.6754 -0.4023 +32591TIP3 H152396 9.585 7.811 2.773 0.2679 0.2092 -2.2059 +32591TIP3 H252397 9.723 7.826 2.713 1.3637 1.3095 0.4380 +32592TIP3 OH252398 10.430 8.704 3.569 -0.1980 -0.0983 -0.3713 +32592TIP3 H152399 10.386 8.626 3.604 0.7611 -0.6524 -0.3706 +32592TIP3 H252400 10.507 8.715 3.625 0.7302 -0.3053 -1.5923 +32593TIP3 OH252401 1.210 4.493 19.571 -0.2033 -0.6704 -0.7417 +32593TIP3 H152402 1.287 4.537 19.606 -0.4236 -0.1544 -0.9098 +32593TIP3 H252403 1.164 4.460 19.648 -0.6264 0.3648 -0.5342 +32594TIP3 OH252404 10.484 2.959 19.506 0.4199 -0.1007 -0.0380 +32594TIP3 H152405 10.449 2.895 19.444 -0.4216 -0.2398 0.5743 +32594TIP3 H252406 10.407 3.003 19.542 0.9103 0.1559 0.7253 +32595TIP3 OH252407 5.091 6.746 20.898 -0.3566 0.1398 0.0661 +32595TIP3 H152408 5.161 6.776 20.956 0.1695 1.3587 -1.1530 +32595TIP3 H252409 5.119 6.773 20.811 -1.5957 -0.7840 -0.6475 +32596TIP3 OH252410 0.091 8.834 21.420 -0.2277 -0.2872 -0.3904 +32596TIP3 H152411 0.027 8.892 21.459 -1.3975 0.0488 -2.6529 +32596TIP3 H252412 0.051 8.747 21.423 -0.5561 -0.1760 -1.2599 +32597TIP3 OH252413 5.649 10.987 3.135 0.2246 -0.2674 -0.5179 +32597TIP3 H152414 5.586 11.043 3.180 -0.3967 -1.7485 0.5421 +32597TIP3 H252415 5.598 10.943 3.067 0.9638 1.2662 -2.1434 +32598TIP3 OH252416 10.658 3.693 0.236 0.1612 0.2930 0.3713 +32598TIP3 H152417 10.693 3.650 0.159 0.0502 -0.2892 0.6413 +32598TIP3 H252418 10.625 3.622 0.291 -2.4728 0.8466 -0.3381 +32599TIP3 OH252419 5.211 7.438 22.304 -0.0932 -0.5814 -0.7797 +32599TIP3 H152420 5.222 7.363 22.246 -1.2547 -1.3186 -0.1001 +32599TIP3 H252421 5.271 7.421 22.377 2.6999 1.2146 -2.4782 +32600TIP3 OH252422 7.670 9.840 2.508 0.3108 0.7845 0.6677 +32600TIP3 H152423 7.641 9.811 2.595 1.1904 0.7348 0.9566 +32600TIP3 H252424 7.640 9.771 2.449 2.2163 -0.6903 1.3243 +32601TIP3 OH252425 9.093 3.270 1.357 0.5205 -0.4445 0.8150 +32601TIP3 H152426 9.167 3.298 1.303 -0.4614 -0.9177 -0.8453 +32601TIP3 H252427 9.059 3.351 1.395 -0.7378 0.4328 -1.9129 +32602TIP3 OH252428 3.920 5.279 2.831 0.1447 -0.3793 0.0563 +32602TIP3 H152429 3.955 5.362 2.862 1.4424 -1.2246 0.9488 +32602TIP3 H252430 3.976 5.212 2.871 -1.4532 -1.7362 0.1702 +32603TIP3 OH252431 11.477 8.470 0.396 -0.4732 -0.8071 0.5117 +32603TIP3 H152432 11.407 8.437 0.452 -1.2472 0.2137 0.1619 +32603TIP3 H252433 11.535 8.519 0.454 -0.2123 -1.3754 0.7415 +32604TIP3 OH252434 4.151 4.929 3.202 0.4924 -0.2511 -0.7811 +32604TIP3 H152435 4.173 4.843 3.165 0.1616 -0.6371 -0.1025 +32604TIP3 H252436 4.057 4.924 3.218 0.7337 -0.3725 0.7873 +32605TIP3 OH252437 5.862 3.456 1.330 0.0304 -0.2055 -1.0269 +32605TIP3 H152438 5.917 3.432 1.255 -0.6999 -2.3519 -0.9408 +32605TIP3 H252439 5.847 3.374 1.377 -0.9196 0.7993 0.5489 +32606TIP3 OH252440 5.903 5.238 4.284 -0.1208 0.2658 0.6402 +32606TIP3 H152441 5.956 5.161 4.305 0.6056 0.4200 -0.5623 +32606TIP3 H252442 5.892 5.283 4.368 1.7129 0.2629 0.9151 +32607TIP3 OH252443 5.667 7.460 2.883 -0.3995 -0.0399 0.5535 +32607TIP3 H152444 5.573 7.466 2.899 -1.0584 1.7600 -2.9515 +32607TIP3 H252445 5.684 7.367 2.868 -1.8504 -0.2823 0.2929 +32608TIP3 OH252446 5.713 0.111 3.557 0.5493 0.7556 0.3652 +32608TIP3 H152447 5.700 0.159 3.639 -0.7507 0.7518 0.1829 +32608TIP3 H252448 5.662 0.031 3.567 -1.3715 1.6755 -1.1887 +32609TIP3 OH252449 8.151 1.152 1.652 0.5674 0.2432 0.2988 +32609TIP3 H152450 8.153 1.246 1.672 1.9766 -0.1450 2.3016 +32609TIP3 H252451 8.241 1.130 1.631 0.1785 -0.6249 -0.5495 +32610TIP3 OH252452 10.265 2.317 1.927 -0.7407 0.5830 -0.3841 +32610TIP3 H152453 10.275 2.376 1.853 -1.2270 0.4750 -0.5421 +32610TIP3 H252454 10.277 2.229 1.890 -3.1930 0.3634 -0.8077 +32611TIP3 OH252455 6.655 1.214 0.586 -0.1302 -0.3548 0.6870 +32611TIP3 H152456 6.673 1.283 0.651 0.0085 -0.3755 0.6719 +32611TIP3 H252457 6.607 1.258 0.517 1.4279 0.1289 -0.1408 +32612TIP3 OH252458 9.894 7.562 0.405 0.5400 -0.4563 0.2301 +32612TIP3 H152459 9.869 7.607 0.486 -1.3099 -2.3642 0.8168 +32612TIP3 H252460 9.824 7.583 0.343 1.5799 0.4225 -0.6781 +32613TIP3 OH252461 5.737 3.253 3.570 -0.2596 -0.6279 0.3166 +32613TIP3 H152462 5.729 3.270 3.664 1.9935 0.1335 0.4147 +32613TIP3 H252463 5.805 3.186 3.563 -1.1552 -1.4631 -0.7381 +32614TIP3 OH252464 1.215 11.473 0.699 0.1422 -0.6458 0.2830 +32614TIP3 H152465 1.216 11.549 0.641 -0.7339 -0.7499 0.1178 +32614TIP3 H252466 1.130 11.477 0.743 -0.1295 -1.7848 -0.0893 +32615TIP3 OH252467 3.007 11.013 2.712 0.2079 0.2410 0.5523 +32615TIP3 H152468 2.970 11.097 2.742 -0.1482 -0.0847 1.0500 +32615TIP3 H252469 2.935 10.969 2.669 0.3228 0.0786 0.5261 +32616TIP3 OH252470 2.685 7.463 3.460 -0.9572 -0.7124 0.3448 +32616TIP3 H152471 2.609 7.510 3.495 -0.5078 1.2967 -1.1451 +32616TIP3 H252472 2.660 7.440 3.371 -0.2317 -1.0216 0.2118 +32617TIP3 OH252473 0.592 5.583 2.228 -0.0185 -0.0104 0.3170 +32617TIP3 H152474 0.537 5.640 2.282 -0.9334 -0.7372 0.1754 +32617TIP3 H252475 0.655 5.546 2.290 -1.1277 -0.9274 0.9509 +32618TIP3 OH252476 4.748 0.817 2.067 0.2833 -0.6112 -0.0604 +32618TIP3 H152477 4.751 0.912 2.064 1.3557 -0.6501 -1.7114 +32618TIP3 H252478 4.718 0.796 2.156 1.8011 1.2471 0.9578 +32619TIP3 OH252479 11.245 2.449 2.799 0.0165 0.0377 -0.4841 +32619TIP3 H152480 11.339 2.432 2.810 -0.5227 -1.9651 1.6751 +32619TIP3 H252481 11.231 2.447 2.704 2.0933 0.1520 -0.8368 +32620TIP3 OH252482 2.601 3.490 21.760 -0.3279 -0.7240 0.2951 +32620TIP3 H152483 2.629 3.582 21.763 1.6425 -1.2290 -0.8139 +32620TIP3 H252484 2.531 3.489 21.695 -2.0793 0.3291 2.0360 +32621TIP3 OH252485 7.285 3.351 3.122 -0.8177 0.9734 0.1385 +32621TIP3 H152486 7.374 3.350 3.087 -1.1502 1.4443 -0.7549 +32621TIP3 H252487 7.295 3.324 3.214 0.6027 3.5874 0.8740 +32622TIP3 OH252488 6.978 5.329 19.485 0.5978 0.7939 0.1215 +32622TIP3 H152489 7.057 5.280 19.511 0.5518 0.0356 -1.0849 +32622TIP3 H252490 6.999 5.364 19.399 -0.7167 -0.2534 -0.6631 +32623TIP3 OH252491 6.483 6.449 1.416 -1.0831 0.3500 0.2443 +32623TIP3 H152492 6.542 6.387 1.372 -1.4325 -1.2082 1.8706 +32623TIP3 H252493 6.536 6.486 1.486 -1.6645 -0.1651 0.9654 +32624TIP3 OH252494 8.167 2.179 2.639 0.7312 -0.8364 -0.0016 +32624TIP3 H152495 8.234 2.118 2.608 0.9599 -0.9938 0.7989 +32624TIP3 H252496 8.215 2.245 2.689 0.5106 0.1261 -1.0108 +32625TIP3 OH252497 2.957 11.243 1.356 -0.2212 0.6426 -0.4421 +32625TIP3 H152498 2.964 11.227 1.450 -0.5975 -1.2088 -0.6870 +32625TIP3 H252499 3.040 11.283 1.332 0.3923 -0.0385 0.4749 +32626TIP3 OH252500 9.792 8.513 1.966 0.3727 -0.7869 0.0894 +32626TIP3 H152501 9.792 8.607 1.950 -0.1737 -0.9791 -1.1871 +32626TIP3 H252502 9.879 8.494 2.001 0.0863 0.3555 1.4713 +32627TIP3 OH252503 7.136 8.687 1.884 0.3387 -1.1842 -0.0424 +32627TIP3 H152504 7.230 8.704 1.889 0.3122 -0.3980 -1.5510 +32627TIP3 H252505 7.109 8.729 1.802 -1.5146 -0.4844 0.8741 +32628TIP3 OH252506 11.016 2.563 0.579 0.4917 -0.1438 -0.2786 +32628TIP3 H152507 10.999 2.469 0.593 0.4316 -0.7208 -3.3986 +32628TIP3 H252508 11.083 2.585 0.643 1.0579 -2.5454 0.0566 +32629TIP3 OH252509 6.830 11.245 2.379 -0.2118 -0.4529 -0.5730 +32629TIP3 H152510 6.912 11.214 2.342 0.2602 -0.4077 0.4265 +32629TIP3 H252511 6.795 11.169 2.426 0.7532 0.3541 1.5464 +32630TIP3 OH252512 11.583 11.282 19.368 -0.1127 -0.2861 -0.5877 +32630TIP3 H152513 11.488 11.290 19.373 -0.1031 1.6646 -2.3627 +32630TIP3 H252514 11.616 11.345 19.432 -0.0558 1.0029 -1.8394 +32631TIP3 OH252515 10.435 2.676 21.488 -0.5570 -0.2141 -0.2572 +32631TIP3 H152516 10.400 2.684 21.577 0.7268 -1.1031 0.3588 +32631TIP3 H252517 10.435 2.766 21.454 -1.3878 0.0834 0.5021 +32632TIP3 OH252518 2.676 10.370 20.132 0.2057 -0.1414 -0.5509 +32632TIP3 H152519 2.689 10.423 20.211 -2.3133 -1.1822 0.7008 +32632TIP3 H252520 2.695 10.429 20.059 -1.5807 2.2524 0.7826 +32633TIP3 OH252521 6.095 4.228 20.688 0.0860 -0.1138 0.3554 +32633TIP3 H152522 6.141 4.306 20.658 1.6836 -1.6554 -1.5145 +32633TIP3 H252523 6.003 4.246 20.671 0.3077 1.6846 0.8534 +32634TIP3 OH252524 8.155 7.680 21.418 -0.1974 0.2167 0.2105 +32634TIP3 H152525 8.248 7.669 21.440 -0.4854 0.0538 1.4003 +32634TIP3 H252526 8.136 7.608 21.358 0.1434 -0.5295 0.9679 +32635TIP3 OH252527 6.559 10.110 3.883 -0.1994 -0.0513 -0.0830 +32635TIP3 H152528 6.514 10.103 3.967 -0.2995 0.1041 -0.1223 +32635TIP3 H252529 6.580 10.203 3.875 2.4571 -0.4596 1.1307 +32636TIP3 OH252530 0.755 10.594 1.708 0.0422 -0.1848 0.0877 +32636TIP3 H152531 0.836 10.624 1.749 -0.5333 0.3378 0.8936 +32636TIP3 H252532 0.725 10.521 1.763 0.0594 -0.4905 -0.3080 +32637TIP3 OH252533 4.421 0.488 1.214 -0.0312 -0.7157 0.4870 +32637TIP3 H152534 4.359 0.526 1.151 0.0534 -1.6359 -0.1739 +32637TIP3 H252535 4.371 0.418 1.257 0.1361 -0.5704 0.9187 +32638TIP3 OH252536 4.139 4.767 21.964 -0.0339 0.4178 -0.6738 +32638TIP3 H152537 4.195 4.736 21.893 0.5521 2.0893 -0.9824 +32638TIP3 H252538 4.166 4.715 22.040 0.5125 -0.2022 -1.2800 +32639TIP3 OH252539 5.594 9.981 21.533 0.0500 -0.0647 -0.2137 +32639TIP3 H152540 5.524 9.916 21.546 -1.5723 1.5741 -0.4609 +32639TIP3 H252541 5.594 9.998 21.439 1.0931 -0.3492 -0.2777 +32640TIP3 OH252542 6.499 11.512 22.078 0.3954 -0.0514 0.3714 +32640TIP3 H152543 6.415 11.466 22.079 2.1209 -3.5085 0.7326 +32640TIP3 H252544 6.521 11.525 22.170 0.6489 0.1406 0.2877 +32641TIP3 OH252545 4.162 7.904 0.785 0.2620 -0.3718 -0.2439 +32641TIP3 H152546 4.227 7.924 0.717 0.8283 -0.2978 0.3138 +32641TIP3 H252547 4.122 7.989 0.806 0.5168 -0.2975 -0.0533 +32642TIP3 OH252548 3.647 6.795 21.256 -0.1929 -0.6593 -0.3960 +32642TIP3 H152549 3.689 6.710 21.268 -0.3185 -0.6254 0.3113 +32642TIP3 H252550 3.558 6.774 21.226 -0.4813 -0.8100 0.5301 +32643TIP3 OH252551 8.601 3.060 22.110 -0.1422 0.2760 0.2640 +32643TIP3 H152552 8.626 3.021 22.026 0.5761 -0.0437 0.6170 +32643TIP3 H252553 8.684 3.092 22.146 -0.4922 0.6590 0.7254 +32644TIP3 OH252554 9.768 0.334 19.308 0.2451 0.2179 -0.4768 +32644TIP3 H152555 9.751 0.344 19.215 -1.5158 -0.1682 -0.2399 +32644TIP3 H252556 9.740 0.245 19.328 1.3455 0.0276 0.2829 +32645TIP3 OH252557 8.437 6.133 19.329 0.1725 0.0799 0.1751 +32645TIP3 H152558 8.398 6.220 19.325 -0.3611 -0.1866 -0.5393 +32645TIP3 H252559 8.383 6.079 19.272 0.4194 -0.7561 0.7091 +32646TIP3 OH252560 0.079 9.997 19.305 0.8887 0.0633 -0.1587 +32646TIP3 H152561 0.039 10.064 19.361 -0.7249 0.6130 -1.8371 +32646TIP3 H252562 0.016 9.925 19.305 1.8874 -0.8317 0.3993 +32647TIP3 OH252563 7.808 1.698 1.654 0.2411 0.3344 -0.2461 +32647TIP3 H152564 7.790 1.626 1.594 -0.0660 -0.0275 0.2686 +32647TIP3 H252565 7.721 1.726 1.684 0.3506 1.0135 -0.5462 +32648TIP3 OH252566 4.605 8.156 20.850 -0.0080 -0.8782 0.4735 +32648TIP3 H152567 4.576 8.147 20.759 -0.8217 1.0497 0.4800 +32648TIP3 H252568 4.697 8.180 20.843 -0.1941 -0.2286 0.1119 +32649TIP3 OH252569 0.930 3.703 1.472 0.4109 -0.0975 -0.2195 +32649TIP3 H152570 0.849 3.717 1.521 0.8334 0.4963 0.3289 +32649TIP3 H252571 0.930 3.772 1.405 0.6740 0.1785 0.0633 +32650TIP3 OH252572 4.931 3.257 1.233 -0.2036 0.1080 0.2394 +32650TIP3 H152573 4.848 3.279 1.190 0.0703 0.6013 -0.0457 +32650TIP3 H252574 4.913 3.267 1.326 -1.1662 -2.1885 0.3651 +32651TIP3 OH252575 0.209 0.700 20.365 -0.1050 -0.4206 0.1155 +32651TIP3 H152576 0.173 0.636 20.427 -0.4689 0.5838 0.9750 +32651TIP3 H252577 0.269 0.650 20.311 0.7713 -1.2051 1.7432 +32652TIP3 OH252578 10.978 7.879 20.045 0.1730 -0.2324 0.2126 +32652TIP3 H152579 10.930 7.945 20.094 -1.5630 1.3051 -3.2198 +32652TIP3 H252580 10.966 7.798 20.095 -3.4349 0.7142 1.1392 +32653TIP3 OH252581 0.146 2.141 4.270 0.1350 -0.0266 -0.1363 +32653TIP3 H152582 0.106 2.204 4.330 1.0646 0.4319 0.0269 +32653TIP3 H252583 0.083 2.133 4.199 -0.0610 0.9973 -0.0965 +32654TIP3 OH252584 2.962 4.789 1.824 -0.0644 -0.5796 0.1507 +32654TIP3 H152585 2.925 4.718 1.878 0.0569 -0.4397 0.4206 +32654TIP3 H252586 2.887 4.839 1.794 -0.1509 -0.8156 -0.0325 +32655TIP3 OH252587 5.509 10.634 19.956 -0.2551 -0.4554 -0.0110 +32655TIP3 H152588 5.461 10.554 19.978 -0.9237 0.3107 1.5012 +32655TIP3 H252589 5.599 10.605 19.941 -0.6607 -1.5906 -0.3128 +32656TIP3 OH252590 2.804 1.148 1.052 -0.0319 0.1558 0.1012 +32656TIP3 H152591 2.855 1.225 1.077 0.0022 0.8324 -1.8144 +32656TIP3 H252592 2.728 1.149 1.110 -0.7781 2.5217 -0.7791 +32657TIP3 OH252593 7.122 1.730 21.173 -0.5833 0.1024 -0.0230 +32657TIP3 H152594 7.088 1.646 21.205 -0.7791 0.6817 1.3823 +32657TIP3 H252595 7.045 1.787 21.171 -0.5487 0.1121 -1.4759 +32658TIP3 OH252596 10.043 0.505 3.008 -0.3028 0.7307 -0.1061 +32658TIP3 H152597 10.106 0.469 3.070 0.0536 0.9220 -0.3530 +32658TIP3 H252598 10.050 0.450 2.931 -1.5442 -0.1928 0.4100 +32659TIP3 OH252599 2.866 7.488 20.372 -0.5912 -0.8111 -0.3622 +32659TIP3 H152600 2.916 7.425 20.425 -0.5758 -1.0067 -0.6098 +32659TIP3 H252601 2.929 7.520 20.308 -0.3175 0.2079 0.3867 +32660TIP3 OH252602 3.119 7.467 19.259 0.0539 0.1485 0.8694 +32660TIP3 H152603 3.092 7.381 19.292 -0.1341 -0.9378 -1.8549 +32660TIP3 H252604 3.040 7.502 19.216 0.1980 1.5966 1.7305 +32661TIP3 OH252605 5.957 8.444 2.920 -0.4970 -0.1396 0.0785 +32661TIP3 H152606 5.959 8.359 2.876 1.0848 0.2568 -0.6669 +32661TIP3 H252607 6.008 8.432 3.000 -1.0919 -0.1320 0.4690 +32662TIP3 OH252608 9.908 10.260 22.348 -0.2959 1.1313 -0.3212 +32662TIP3 H152609 9.968 10.210 22.291 -1.0403 -0.1629 -0.0033 +32662TIP3 H252610 9.824 10.256 22.304 -0.6872 0.8667 0.4412 +32663TIP3 OH252611 9.628 7.820 19.935 -0.6014 0.3889 0.5259 +32663TIP3 H152612 9.638 7.729 19.909 0.2266 0.7486 -0.4914 +32663TIP3 H252613 9.594 7.816 20.024 -1.0204 -0.9045 0.3274 +32664TIP3 OH252614 1.961 10.893 3.651 -0.1942 -0.0224 -0.1537 +32664TIP3 H152615 2.016 10.815 3.643 -0.6535 -0.4527 0.8194 +32664TIP3 H252616 1.991 10.950 3.580 0.0151 -1.1514 -1.0007 +32665TIP3 OH252617 10.038 8.524 20.457 -0.1181 0.5111 0.4054 +32665TIP3 H152618 10.045 8.551 20.366 -0.9331 -0.9645 -0.1234 +32665TIP3 H252619 10.116 8.470 20.472 -0.0096 0.7125 0.5696 +32666TIP3 OH252620 11.340 6.968 21.087 0.0038 0.0835 -0.0365 +32666TIP3 H152621 11.250 6.953 21.058 -0.3654 -0.8015 1.4622 +32666TIP3 H252622 11.333 6.986 21.181 1.2341 1.8819 -0.2371 +32667TIP3 OH252623 4.799 9.488 1.317 0.1183 -0.4927 -0.3414 +32667TIP3 H152624 4.726 9.427 1.330 -2.8605 2.3281 -2.1740 +32667TIP3 H252625 4.814 9.487 1.222 1.4453 0.0974 -0.1619 +32668TIP3 OH252626 2.351 7.679 2.437 -0.0636 0.9109 -0.4746 +32668TIP3 H152627 2.256 7.691 2.439 -0.3285 -0.6996 2.4772 +32668TIP3 H252628 2.365 7.616 2.367 -1.6369 -1.2709 1.0237 +32669TIP3 OH252629 5.204 4.036 3.457 0.4667 0.8172 0.2822 +32669TIP3 H152630 5.298 4.051 3.465 0.5625 0.0026 0.8370 +32669TIP3 H252631 5.192 3.998 3.370 0.9225 -0.8697 0.9102 +32670TIP3 OH252632 10.029 3.478 2.517 -0.1200 -0.0287 -0.0886 +32670TIP3 H152633 9.962 3.489 2.584 -0.7311 1.3018 -0.8859 +32670TIP3 H252634 10.088 3.552 2.530 1.7317 -1.5949 1.1270 +32671TIP3 OH252635 7.264 5.954 19.142 0.0918 -0.5510 -0.4373 +32671TIP3 H152636 7.325 5.892 19.181 1.4364 0.4385 -0.8929 +32671TIP3 H252637 7.228 5.908 19.067 0.3699 -1.1062 -0.2372 +32672TIP3 OH252638 8.702 8.460 1.015 -0.6547 -0.4684 -0.2602 +32672TIP3 H152639 8.687 8.452 1.109 -0.4696 0.2600 -0.1657 +32672TIP3 H252640 8.793 8.435 1.002 -1.0167 -1.7534 -0.4117 +32673TIP3 OH252641 9.518 6.483 1.802 0.6587 -0.3056 0.4244 +32673TIP3 H152642 9.556 6.403 1.837 2.0844 0.9013 1.7672 +32673TIP3 H252643 9.586 6.518 1.744 0.4436 0.4069 0.5935 +32674TIP3 OH252644 1.878 8.643 21.529 0.2823 0.2153 0.7336 +32674TIP3 H152645 1.844 8.625 21.441 -0.9146 -1.1625 1.4381 +32674TIP3 H252646 1.956 8.696 21.513 0.6288 -0.7736 -1.2145 +32675TIP3 OH252647 6.683 2.869 1.550 0.2012 0.3899 -0.7327 +32675TIP3 H152648 6.721 2.947 1.510 -1.5486 -0.1682 -3.8372 +32675TIP3 H252649 6.755 2.829 1.598 1.3587 3.4205 0.2869 +32676TIP3 OH252650 9.808 4.131 1.783 0.2379 -0.1516 -0.0107 +32676TIP3 H152651 9.892 4.084 1.779 0.1328 -0.2959 -0.6174 +32676TIP3 H252652 9.756 4.082 1.847 0.2499 -0.6684 -0.3914 +32677TIP3 OH252653 0.265 2.560 1.269 0.4161 -0.0603 1.0581 +32677TIP3 H152654 0.301 2.525 1.350 -0.6853 -0.7927 1.2489 +32677TIP3 H252655 0.223 2.485 1.227 -0.9528 0.7643 0.9011 +32678TIP3 OH252656 9.593 11.287 20.928 0.3273 0.3999 0.2319 +32678TIP3 H152657 9.571 11.331 20.846 -1.7432 0.0353 0.5384 +32678TIP3 H252658 9.629 11.356 20.983 0.8052 0.8533 -0.6140 +32679TIP3 OH252659 0.702 11.383 3.208 0.5132 0.9318 0.1637 +32679TIP3 H152660 0.611 11.374 3.238 0.8531 1.6972 1.5285 +32679TIP3 H252661 0.734 11.294 3.202 1.0801 0.6283 4.4449 +32680TIP3 OH252662 10.900 2.880 3.025 -0.0863 -0.5365 -0.2046 +32680TIP3 H152663 10.884 2.812 2.959 -0.9188 -1.8160 1.2251 +32680TIP3 H252664 10.842 2.952 3.001 0.4304 -0.5119 -1.4592 +32681TIP3 OH252665 10.522 4.401 21.897 0.0071 0.5274 0.0631 +32681TIP3 H152666 10.496 4.422 21.808 1.0310 0.6914 -0.2151 +32681TIP3 H252667 10.462 4.332 21.924 -1.3200 1.5411 -0.1761 +32682TIP3 OH252668 0.863 1.942 3.092 0.1432 0.1877 -0.8097 +32682TIP3 H152669 0.887 1.869 3.149 0.0314 0.4270 -0.4559 +32682TIP3 H252670 0.777 1.971 3.123 0.7064 1.2376 -0.1816 +32683TIP3 OH252671 6.094 8.357 3.157 0.2601 -0.0783 -0.2938 +32683TIP3 H152672 6.158 8.286 3.167 0.1002 0.0115 1.8838 +32683TIP3 H252673 6.038 8.350 3.235 0.2702 2.4524 0.0233 +32684TIP3 OH252674 8.344 10.128 21.388 0.2511 -0.2621 -0.1870 +32684TIP3 H152675 8.401 10.090 21.322 0.3388 0.1659 -0.3601 +32684TIP3 H252676 8.360 10.222 21.383 -1.3935 0.0146 -1.1403 +32685TIP3 OH252677 4.859 10.038 20.388 -0.0290 -0.0617 -0.2703 +32685TIP3 H152678 4.805 10.046 20.309 -0.5914 -0.5642 0.0461 +32685TIP3 H252679 4.797 10.049 20.461 0.6189 1.1991 0.1070 +32686TIP3 OH252680 0.622 11.248 2.599 -0.2904 -0.6644 -0.0168 +32686TIP3 H152681 0.683 11.313 2.635 0.5785 -0.7602 -1.2474 +32686TIP3 H252682 0.558 11.301 2.551 1.4168 -0.6643 -2.5528 +32687TIP3 OH252683 1.911 0.862 18.508 -0.4896 0.1117 -0.5757 +32687TIP3 H152684 1.975 0.811 18.558 0.9761 -1.9145 -4.1490 +32687TIP3 H252685 1.946 0.951 18.507 -1.9890 1.0383 3.9701 +32688TIP3 OH252686 9.472 0.194 0.136 0.1897 -0.1512 -0.3949 +32688TIP3 H152687 9.527 0.272 0.132 0.1615 -0.1416 -0.6360 +32688TIP3 H252688 9.463 0.166 0.045 -1.3667 0.6605 -0.5298 +32689TIP3 OH252689 4.508 8.701 0.920 0.4745 -0.3486 -0.4110 +32689TIP3 H152690 4.481 8.776 0.972 -0.5616 0.1716 -1.6549 +32689TIP3 H252691 4.533 8.635 0.985 0.8686 0.8470 0.7113 +32690TIP3 OH252692 8.225 6.928 21.999 0.3700 0.0673 -0.2007 +32690TIP3 H152693 8.311 6.942 22.039 -0.2917 0.6320 1.0854 +32690TIP3 H252694 8.245 6.893 21.912 1.9246 1.3746 -0.4230 +32691TIP3 OH252695 11.224 10.073 2.175 -0.2783 0.1400 -0.1104 +32691TIP3 H152696 11.316 10.094 2.163 -0.5053 -0.0556 -2.7327 +32691TIP3 H252697 11.204 10.008 2.108 -2.0904 -0.6569 1.0968 +32692TIP3 OH252698 4.719 10.381 1.326 -0.6820 0.2676 -0.2759 +32692TIP3 H152699 4.721 10.386 1.421 2.1554 -0.9398 -0.1569 +32692TIP3 H252700 4.692 10.468 1.297 1.1515 1.5614 1.6404 +32693TIP3 OH252701 11.417 0.840 1.175 0.0078 0.2217 -0.1561 +32693TIP3 H152702 11.493 0.806 1.128 -0.8962 -0.5361 -1.1389 +32693TIP3 H252703 11.447 0.921 1.215 0.7993 1.0109 -2.2219 +32694TIP3 OH252704 3.397 7.685 20.101 -0.3911 -0.0628 0.2535 +32694TIP3 H152705 3.360 7.622 20.163 1.0013 -1.6014 -0.4193 +32694TIP3 H252706 3.415 7.634 20.023 -0.3390 1.4588 -0.7594 +32695TIP3 OH252707 3.849 10.804 20.443 0.2430 -0.1305 0.0392 +32695TIP3 H152708 3.797 10.868 20.394 -1.3532 -1.6357 -0.3539 +32695TIP3 H252709 3.889 10.854 20.514 0.0529 1.5083 -0.9497 +32696TIP3 OH252710 2.055 2.868 1.607 0.3665 0.3639 -0.2273 +32696TIP3 H152711 2.088 2.916 1.683 2.4275 0.7587 -1.2964 +32696TIP3 H252712 2.134 2.835 1.564 -0.7470 0.1965 -2.2215 +32697TIP3 OH252713 0.609 11.008 2.440 0.0932 -0.4049 -0.5698 +32697TIP3 H152714 0.545 11.044 2.379 -0.7901 -1.1426 -0.1033 +32697TIP3 H252715 0.629 11.080 2.500 0.5697 0.1637 -1.3946 +32698TIP3 OH252716 9.085 5.144 20.310 -0.5572 -0.7117 -0.3720 +32698TIP3 H152717 9.108 5.236 20.296 -1.4343 -0.6073 -1.3075 +32698TIP3 H252718 8.993 5.147 20.335 -0.7603 -1.3620 -1.0128 +32699TIP3 OH252719 9.505 6.566 3.072 -0.2069 -0.7450 -0.0840 +32699TIP3 H152720 9.569 6.496 3.085 1.2350 0.2334 -1.5059 +32699TIP3 H252721 9.558 6.646 3.070 -1.5800 0.1816 -0.4469 +32700TIP3 OH252722 5.555 6.099 20.702 -0.2205 -0.1742 -0.6655 +32700TIP3 H152723 5.554 6.012 20.741 0.4313 0.3421 0.5487 +32700TIP3 H252724 5.463 6.122 20.693 -0.3938 -0.5644 -0.0019 +32701TIP3 OH252725 9.765 10.623 19.348 0.5514 0.3095 -0.8774 +32701TIP3 H152726 9.782 10.545 19.400 -1.0217 -1.2840 -2.5812 +32701TIP3 H252727 9.710 10.592 19.276 -0.0705 2.9936 -1.6774 +32702TIP3 OH252728 8.428 11.425 0.971 -0.3024 -0.2174 0.0447 +32702TIP3 H152729 8.429 11.426 0.875 -1.7533 0.4061 0.0210 +32702TIP3 H252730 8.355 11.481 0.996 -0.7503 -1.3636 1.4953 +32703TIP3 OH252731 8.444 6.599 3.355 0.4301 -0.3676 -0.0930 +32703TIP3 H152732 8.371 6.658 3.335 0.1648 -0.6590 0.0033 +32703TIP3 H252733 8.418 6.555 3.436 0.4673 -0.8667 -0.3471 +32704TIP3 OH252734 0.767 3.465 1.981 0.7437 0.1444 -0.1805 +32704TIP3 H152735 0.832 3.455 2.050 0.7484 1.1926 -0.0093 +32704TIP3 H252736 0.817 3.501 1.907 0.5481 -0.0083 -0.3886 +32705TIP3 OH252737 1.253 9.168 2.466 1.0645 0.4330 -0.3464 +32705TIP3 H152738 1.342 9.179 2.501 0.9254 0.0752 0.1265 +32705TIP3 H252739 1.222 9.258 2.454 0.5988 0.6235 1.8169 +32706TIP3 OH252740 1.386 3.054 0.884 -0.1702 -0.5637 -0.2289 +32706TIP3 H152741 1.330 3.128 0.909 -0.0337 -0.3127 -0.6598 +32706TIP3 H252742 1.351 3.026 0.799 -0.9910 -1.7668 0.4734 +32707TIP3 OH252743 4.104 4.859 0.552 -0.1860 0.3069 0.2663 +32707TIP3 H152744 4.147 4.927 0.500 -0.3188 0.3975 0.2754 +32707TIP3 H252745 4.162 4.783 0.544 0.4852 0.7186 1.0877 +32708TIP3 OH252746 5.359 10.861 0.317 0.7363 -0.1842 0.0009 +32708TIP3 H152747 5.425 10.913 0.272 0.4222 -0.4730 -0.8075 +32708TIP3 H252748 5.295 10.838 0.249 1.6003 -2.8635 -0.0203 +32709TIP3 OH252749 2.310 3.754 1.387 -0.1729 -0.2945 0.2311 +32709TIP3 H152750 2.276 3.825 1.334 -2.4622 -0.3072 1.5351 +32709TIP3 H252751 2.241 3.687 1.385 0.4929 -1.0785 1.6477 +32710TIP3 OH252752 11.119 2.062 3.574 0.0374 -0.3262 0.0257 +32710TIP3 H152753 11.191 2.099 3.625 -1.6428 -0.4098 2.6357 +32710TIP3 H252754 11.079 2.137 3.530 -0.4449 0.3063 1.4842 +32711TIP3 OH252755 10.396 10.123 20.050 0.5310 -0.0704 0.1564 +32711TIP3 H152756 10.304 10.112 20.073 0.4728 0.0241 -0.0302 +32711TIP3 H252757 10.444 10.097 20.129 0.3217 0.6432 0.5327 +32712TIP3 OH252758 1.923 2.352 19.886 -0.2492 0.1726 0.3026 +32712TIP3 H152759 1.830 2.357 19.908 -0.3912 -0.3962 -0.1639 +32712TIP3 H252760 1.941 2.435 19.842 -0.6745 0.0558 -0.1079 +32713TIP3 OH252761 0.338 10.552 1.198 0.4731 0.0447 0.1268 +32713TIP3 H152762 0.293 10.590 1.122 -0.8338 -2.0788 -0.2674 +32713TIP3 H252763 0.418 10.603 1.207 -0.5598 1.9922 -1.0954 +32714TIP3 OH252764 1.874 4.608 2.347 -0.1647 -0.5349 -0.1288 +32714TIP3 H152765 1.844 4.681 2.293 3.2986 -1.1299 -3.2589 +32714TIP3 H252766 1.857 4.530 2.294 1.4168 -1.3981 0.5562 +32715TIP3 OH252767 10.363 3.476 1.788 0.4453 0.4295 0.2200 +32715TIP3 H152768 10.302 3.525 1.844 0.5173 0.2819 0.4291 +32715TIP3 H252769 10.447 3.519 1.800 0.4694 0.3709 0.2602 +32716TIP3 OH252770 3.398 10.536 22.140 0.6000 0.3715 0.2759 +32716TIP3 H152771 3.332 10.495 22.195 1.1171 -0.9829 -0.0914 +32716TIP3 H252772 3.475 10.480 22.148 0.9769 0.6549 -1.1006 +32717TIP3 OH252773 7.702 11.426 1.212 0.7177 -0.5950 0.1401 +32717TIP3 H152774 7.777 11.485 1.217 1.1357 -1.2268 1.8796 +32717TIP3 H252775 7.720 11.358 1.276 -2.3441 0.3936 2.2653 +32718TIP3 OH252776 9.500 4.103 2.264 0.2811 -0.1540 -0.3908 +32718TIP3 H152777 9.507 4.198 2.267 2.7729 -0.2700 -0.1898 +32718TIP3 H252778 9.411 4.086 2.234 -0.2507 2.2188 -0.3591 +32719TIP3 OH252779 8.065 6.592 1.039 -0.4057 -0.3254 0.3798 +32719TIP3 H152780 8.043 6.619 0.950 -0.7714 1.2936 0.9229 +32719TIP3 H252781 8.103 6.505 1.029 -1.0306 -0.4444 -1.2828 +32720TIP3 OH252782 4.059 9.814 2.418 0.5699 0.4673 -0.1315 +32720TIP3 H152783 4.011 9.887 2.379 -0.6744 0.0999 0.6468 +32720TIP3 H252784 4.133 9.855 2.462 1.3037 1.0085 -1.7635 +32721TIP3 OH252785 8.060 4.524 20.810 -0.0913 -0.1630 0.6561 +32721TIP3 H152786 8.120 4.456 20.840 0.5346 0.3560 0.5923 +32721TIP3 H252787 8.059 4.514 20.715 0.5743 0.3886 0.5885 +32722TIP3 OH252788 2.314 8.447 22.071 0.4548 -0.1151 -0.2233 +32722TIP3 H152789 2.279 8.505 22.138 3.2211 0.5596 0.7651 +32722TIP3 H252790 2.358 8.506 22.009 0.6549 -0.9583 -0.9115 +32723TIP3 OH252791 9.184 4.473 20.418 -0.5547 -0.1869 -0.5298 +32723TIP3 H152792 9.246 4.512 20.356 0.0264 0.4391 0.4193 +32723TIP3 H252793 9.127 4.545 20.445 -1.5795 -0.7076 -1.2194 +32724TIP3 OH252794 3.578 6.218 20.120 0.1609 -0.1285 -0.1472 +32724TIP3 H152795 3.644 6.284 20.142 -2.0478 1.7019 1.3083 +32724TIP3 H252796 3.624 6.134 20.132 2.3134 1.0513 0.4356 +32725TIP3 OH252797 0.275 6.977 22.263 -0.2650 -0.0238 0.3655 +32725TIP3 H152798 0.293 6.897 22.312 0.5813 -0.2533 -0.2903 +32725TIP3 H252799 0.361 7.010 22.239 -0.5491 1.7169 1.5755 +32726TIP3 OH252800 3.872 2.995 2.383 -0.3023 -0.3984 0.1655 +32726TIP3 H152801 3.870 3.051 2.460 -0.4221 0.1911 -0.2609 +32726TIP3 H252802 3.802 2.931 2.398 -2.0104 1.1983 -0.5326 +32727TIP3 OH252803 0.676 11.045 3.712 0.4918 -0.0588 -0.3045 +32727TIP3 H152804 0.743 10.979 3.727 0.6120 0.1898 0.2975 +32727TIP3 H252805 0.698 11.116 3.773 -0.8844 -0.4001 0.6528 +32728TIP3 OH252806 8.715 3.198 2.686 0.2926 -0.4419 0.1052 +32728TIP3 H152807 8.734 3.151 2.767 2.1217 -0.9173 -0.5515 +32728TIP3 H252808 8.798 3.240 2.662 -0.9373 2.1342 -0.0091 +32729TIP3 OH252809 10.440 7.011 20.015 -0.2294 0.3096 -0.1191 +32729TIP3 H152810 10.496 6.983 20.088 -0.2819 0.3453 -0.0648 +32729TIP3 H252811 10.380 6.937 20.002 -0.8225 0.6852 0.4777 +32730TIP3 OH252812 6.527 9.266 2.390 -0.3694 0.1949 0.4828 +32730TIP3 H152813 6.450 9.266 2.333 -0.7769 0.9461 1.0110 +32730TIP3 H252814 6.592 9.317 2.341 -0.2037 -0.4330 0.0396 +32731TIP3 OH252815 6.410 0.456 1.348 -0.0308 -0.2429 -0.0583 +32731TIP3 H152816 6.475 0.431 1.282 -0.8883 -0.3110 -0.8985 +32731TIP3 H252817 6.425 0.550 1.362 -0.0533 -0.1515 -0.6098 +32732TIP3 OH252818 9.422 2.622 0.412 -0.4611 -0.1273 -0.1495 +32732TIP3 H152819 9.445 2.685 0.481 -0.8902 -0.3590 0.2101 +32732TIP3 H252820 9.472 2.652 0.335 1.9979 -1.2862 0.8836 +32733TIP3 OH252821 0.187 9.048 2.659 -0.2946 -0.1913 0.4934 +32733TIP3 H152822 0.257 9.090 2.709 -0.2445 0.1445 0.1429 +32733TIP3 H252823 0.225 8.966 2.629 -0.0210 0.0340 0.2250 +32734TIP3 OH252824 0.938 10.470 20.459 0.5858 -0.3146 -0.4252 +32734TIP3 H152825 0.985 10.528 20.519 -0.4377 1.3411 -1.1516 +32734TIP3 H252826 0.857 10.448 20.505 0.7974 -0.8633 -0.3106 +32735TIP3 OH252827 9.992 8.854 0.511 -0.2556 -0.1742 -0.5663 +32735TIP3 H152828 9.948 8.774 0.484 -1.1665 0.2483 -0.3813 +32735TIP3 H252829 9.994 8.849 0.607 -0.5118 0.1165 -0.5431 +32736TIP3 OH252830 2.120 4.059 2.540 -1.0335 -0.5808 0.0397 +32736TIP3 H152831 2.067 4.096 2.470 -1.2792 -0.5194 0.2568 +32736TIP3 H252832 2.210 4.063 2.507 -1.2536 -1.6976 -0.7877 +32737TIP3 OH252833 3.728 0.201 20.695 0.1788 0.2003 -0.2480 +32737TIP3 H152834 3.698 0.177 20.783 0.5406 0.5499 -0.0279 +32737TIP3 H252835 3.651 0.188 20.639 -0.2138 0.5289 0.2128 +32738TIP3 OH252836 2.273 0.340 1.047 0.1816 0.4038 0.4068 +32738TIP3 H152837 2.322 0.402 1.101 0.7930 0.4594 -0.1873 +32738TIP3 H252838 2.321 0.257 1.055 -0.1520 0.2225 0.5421 +32739TIP3 OH252839 10.153 0.720 3.399 0.2330 0.4339 -0.1102 +32739TIP3 H152840 10.085 0.653 3.408 1.2036 -0.7510 -1.2185 +32739TIP3 H252841 10.169 0.751 3.488 -0.9545 -0.0740 0.2911 +32740TIP3 OH252842 1.141 9.894 3.545 0.2144 0.0992 0.4468 +32740TIP3 H152843 1.207 9.829 3.522 -1.0494 -0.7822 -0.8844 +32740TIP3 H252844 1.086 9.851 3.610 -1.1634 -0.5516 -1.1009 +32741TIP3 OH252845 1.149 5.304 21.737 0.3562 0.0189 0.2720 +32741TIP3 H152846 1.067 5.334 21.697 0.4296 -0.1185 0.0146 +32741TIP3 H252847 1.208 5.290 21.663 0.2811 -0.8922 0.3694 +32742TIP3 OH252848 1.427 4.784 19.392 0.9523 0.1092 -0.2960 +32742TIP3 H152849 1.404 4.773 19.484 -0.3478 2.6939 -0.2269 +32742TIP3 H252850 1.501 4.844 19.393 0.4623 0.7310 -0.9490 +32743TIP3 OH252851 10.065 1.954 2.398 -0.5895 -0.5152 0.5190 +32743TIP3 H152852 9.969 1.959 2.397 -0.5483 1.5686 1.5090 +32743TIP3 H252853 10.091 2.017 2.464 1.4967 -0.9536 0.1719 +32744TIP3 OH252854 4.916 7.624 2.604 0.0109 0.1651 0.0655 +32744TIP3 H152855 4.867 7.593 2.681 -1.2529 -0.7442 -1.0480 +32744TIP3 H252856 4.891 7.716 2.595 1.2049 0.6619 1.4833 +32745TIP3 OH252857 1.578 4.005 21.620 0.5482 0.2320 -0.2858 +32745TIP3 H152858 1.573 3.918 21.581 -3.6825 -0.5493 1.4144 +32745TIP3 H252859 1.526 4.060 21.562 0.9550 0.9829 0.0540 +32746TIP3 OH252860 6.290 0.704 20.233 0.2331 -0.0329 0.7517 +32746TIP3 H152861 6.270 0.629 20.177 -2.6059 1.3499 -0.3259 +32746TIP3 H252862 6.340 0.763 20.177 -0.0328 0.0780 0.6262 +32747TIP3 OH252863 10.513 6.160 2.491 0.1263 0.3178 -0.1386 +32747TIP3 H152864 10.517 6.089 2.427 0.2789 0.3885 -0.2066 +32747TIP3 H252865 10.573 6.135 2.560 -1.3217 -0.6119 0.8449 +32748TIP3 OH252866 6.401 10.580 20.953 0.0286 0.1183 -0.5978 +32748TIP3 H152867 6.456 10.522 20.901 -0.3882 -1.0700 0.2527 +32748TIP3 H252868 6.352 10.631 20.888 1.5174 0.6422 -1.3578 +32749TIP3 OH252869 0.417 3.641 2.320 0.7573 -0.0028 -0.3057 +32749TIP3 H152870 0.420 3.550 2.347 1.1218 0.4257 1.1925 +32749TIP3 H252871 0.330 3.652 2.283 0.8593 -1.0493 -0.8936 +32750TIP3 OH252872 0.636 9.746 1.696 -0.2941 0.1659 -0.0548 +32750TIP3 H152873 0.699 9.816 1.680 0.0872 -0.1037 0.2176 +32750TIP3 H252874 0.652 9.683 1.626 -0.3280 0.1418 -0.0409 +32751TIP3 OH252875 11.258 8.332 0.499 -0.0174 -0.1799 0.4488 +32751TIP3 H152876 11.306 8.255 0.529 -0.9735 -1.1314 -0.3635 +32751TIP3 H252877 11.170 8.299 0.478 0.2498 0.6089 -2.2738 +32752TIP3 OH252878 0.677 0.250 3.172 0.3333 -0.0415 0.3090 +32752TIP3 H152879 0.663 0.300 3.091 -0.7713 0.7348 0.9684 +32752TIP3 H252880 0.671 0.159 3.144 -2.5783 0.1895 -0.1275 +32753TIP3 OH252881 3.758 9.240 2.546 -0.1181 -0.1696 -0.1608 +32753TIP3 H152882 3.714 9.325 2.557 1.5209 0.6671 0.1983 +32753TIP3 H252883 3.824 9.256 2.478 2.3106 -0.2562 2.0391 +32754TIP3 OH252884 10.890 11.083 22.222 0.1666 0.6513 -0.1927 +32754TIP3 H152885 10.926 11.040 22.299 0.9438 -0.1510 -0.9795 +32754TIP3 H252886 10.952 11.154 22.203 0.9385 -0.2048 -1.0455 +32755TIP3 OH252887 6.873 8.685 21.960 -0.1952 -0.3539 -0.0486 +32755TIP3 H152888 6.872 8.757 21.896 -0.6480 0.1876 0.5428 +32755TIP3 H252889 6.837 8.610 21.912 0.0123 -0.1168 -0.5919 +32756TIP3 OH252890 3.362 3.076 20.124 -0.0206 -0.6074 -0.3267 +32756TIP3 H152891 3.336 3.130 20.049 -0.1744 -1.0086 -0.5657 +32756TIP3 H252892 3.390 2.993 20.085 0.8808 -0.4592 -0.0131 +32757TIP3 OH252893 2.636 0.455 21.695 0.1806 -0.2353 0.4470 +32757TIP3 H152894 2.607 0.372 21.733 -1.3605 0.7664 1.6029 +32757TIP3 H252895 2.554 0.504 21.681 1.1566 2.1857 2.4668 +32758TIP3 OH252896 5.656 3.980 0.617 -0.3907 -0.0195 0.4053 +32758TIP3 H152897 5.606 3.996 0.537 0.0123 -0.9464 -0.0442 +32758TIP3 H252898 5.744 4.013 0.598 -0.7501 1.4176 1.1227 +32759TIP3 OH252899 4.796 7.988 20.584 0.1893 0.2098 0.0182 +32759TIP3 H152900 4.803 7.978 20.679 -0.7841 -0.5040 0.0289 +32759TIP3 H252901 4.730 7.923 20.557 0.5063 0.3418 -1.1535 +32760TIP3 OH252902 1.716 0.028 4.037 -0.4807 0.2829 -0.3170 +32760TIP3 H152903 1.789 0.082 4.008 -0.3212 -0.0628 -0.5620 +32760TIP3 H252904 1.756 -0.052 4.069 -0.5428 1.1341 2.0782 +32761TIP3 OH252905 6.871 11.289 21.313 -0.4254 -0.0926 0.0320 +32761TIP3 H152906 6.811 11.217 21.293 0.0610 -0.6230 0.4562 +32761TIP3 H252907 6.927 11.256 21.383 -0.1185 0.6605 0.1597 +32762TIP3 OH252908 7.048 0.348 19.795 0.0687 -0.2085 -0.6609 +32762TIP3 H152909 7.137 0.323 19.819 0.0316 -0.3887 -0.7088 +32762TIP3 H252910 7.028 0.422 19.852 0.0412 -0.5314 -0.2494 +32763TIP3 OH252911 7.579 8.153 19.175 -0.3113 0.2960 -0.3368 +32763TIP3 H152912 7.484 8.138 19.178 -0.3205 -0.0456 -1.5130 +32763TIP3 H252913 7.592 8.207 19.097 0.3113 1.8097 0.7648 +32764TIP3 OH252914 8.752 0.958 19.138 0.0459 -0.0411 -0.1646 +32764TIP3 H152915 8.832 0.907 19.151 -0.4451 -0.6575 0.5422 +32764TIP3 H252916 8.698 0.903 19.080 -1.1367 -1.1049 1.8548 +32765TIP3 OH252917 2.878 10.467 3.968 0.2886 -0.0035 0.6243 +32765TIP3 H152918 2.878 10.550 3.921 0.5925 0.1643 0.9171 +32765TIP3 H252919 2.787 10.454 3.994 -0.1873 -0.8423 -1.2967 +32766TIP3 OH252920 3.913 10.487 0.171 0.8768 0.5152 -0.1258 +32766TIP3 H152921 3.826 10.469 0.206 0.9267 -2.0750 -1.1048 +32766TIP3 H252922 3.900 10.501 0.078 1.3997 1.2798 -0.0961 +32767TIP3 OH252923 9.891 10.065 20.883 0.7125 -0.4977 -0.1832 +32767TIP3 H152924 9.905 9.981 20.927 -0.7108 -0.1399 1.0553 +32767TIP3 H252925 9.862 10.124 20.953 0.0740 0.5738 -1.3082 +32768TIP3 OH252926 10.175 2.004 1.008 -0.0767 0.3534 -0.0870 +32768TIP3 H152927 10.229 1.986 1.085 -1.1724 -1.1921 0.3393 +32768TIP3 H252928 10.172 1.921 0.960 -2.7950 0.1251 0.3672 +32769TIP3 OH252929 6.104 3.878 1.123 -0.1134 -0.0049 0.4292 +32769TIP3 H152930 6.094 3.882 1.028 0.4564 0.7254 0.3952 +32769TIP3 H252931 6.039 3.940 1.156 -0.4972 -0.4549 0.5395 +32770TIP3 OH252932 4.192 10.561 19.538 0.0796 0.4022 -0.2790 +32770TIP3 H152933 4.192 10.623 19.465 1.6819 -1.0631 -1.6249 +32770TIP3 H252934 4.285 10.549 19.560 -0.0621 -2.0653 -0.6524 +32771TIP3 OH252935 6.907 8.045 22.118 -0.2459 -0.4153 -0.3527 +32771TIP3 H152936 6.871 8.020 22.033 -0.9058 -2.5038 0.4853 +32771TIP3 H252937 7.001 8.039 22.107 -0.3280 -0.6376 -0.9612 +32772TIP3 OH252938 2.191 5.504 1.228 0.7904 0.5742 -0.4607 +32772TIP3 H152939 2.260 5.547 1.177 1.8706 -0.1257 0.3732 +32772TIP3 H252940 2.197 5.544 1.314 2.8352 -2.1633 0.8171 +32773TIP3 OH252941 0.294 3.612 1.762 0.3609 0.0266 0.0653 +32773TIP3 H152942 0.237 3.600 1.686 0.5561 -1.4676 0.1133 +32773TIP3 H252943 0.353 3.683 1.738 1.0670 -1.0575 -1.6084 +32774TIP3 OH252944 7.311 8.323 20.059 0.7447 0.4720 0.4181 +32774TIP3 H152945 7.321 8.408 20.016 1.6616 -0.3250 -1.0277 +32774TIP3 H252946 7.400 8.291 20.070 0.3846 -0.7524 -0.0226 +32775TIP3 OH252947 3.865 9.732 1.155 -0.2849 0.4952 -0.2815 +32775TIP3 H152948 3.830 9.821 1.158 -0.6438 0.3259 0.6925 +32775TIP3 H252949 3.955 9.743 1.125 -0.1705 1.2409 0.3125 +32776TIP3 OH252950 3.859 1.172 2.036 0.1860 -0.2885 -0.1196 +32776TIP3 H152951 3.899 1.158 1.950 0.1453 -0.4462 -0.1150 +32776TIP3 H252952 3.798 1.098 2.046 -0.0894 -0.0647 -0.1188 +32777TIP3 OH252953 4.046 6.424 0.230 0.3337 -0.1763 -0.6581 +32777TIP3 H152954 4.034 6.518 0.215 -2.0451 -0.5486 -1.5416 +32777TIP3 H252955 4.118 6.400 0.171 1.3022 1.1479 -0.0647 +32778TIP3 OH252956 5.687 8.179 2.502 0.0332 -0.1960 -0.2469 +32778TIP3 H152957 5.699 8.109 2.567 -0.6213 -0.7386 -0.6930 +32778TIP3 H252958 5.622 8.144 2.441 -0.2052 0.7526 -0.5599 +32779TIP3 OH252959 6.700 7.293 1.886 0.0975 -0.8504 -0.6788 +32779TIP3 H152960 6.758 7.368 1.877 -1.5979 0.6964 0.5645 +32779TIP3 H252961 6.710 7.244 1.804 3.5468 -1.0424 -0.2857 +32780TIP3 OH252962 11.264 5.272 0.323 0.4011 -0.0687 0.2921 +32780TIP3 H152963 11.210 5.243 0.249 2.0641 -1.8289 -0.3233 +32780TIP3 H252964 11.214 5.250 0.401 -0.5576 0.0747 -0.2768 +32781TIP3 OH252965 3.382 0.175 3.191 -0.3780 -0.4397 0.1072 +32781TIP3 H152966 3.370 0.104 3.254 1.4351 -0.9185 -0.0230 +32781TIP3 H252967 3.449 0.230 3.231 -0.9780 0.6030 -0.3032 +32782TIP3 OH252968 6.144 2.978 2.581 -0.4757 0.6404 0.4595 +32782TIP3 H152969 6.085 3.039 2.536 2.4193 2.1733 -1.6012 +32782TIP3 H252970 6.107 2.892 2.564 -1.7686 1.4813 -1.3358 +32783TIP3 OH252971 2.638 7.905 0.088 0.1359 0.8010 1.1162 +32783TIP3 H152972 2.588 7.958 0.026 -0.8650 -0.2024 1.0418 +32783TIP3 H252973 2.729 7.931 0.073 0.1051 -0.4045 -1.8029 +32784TIP3 OH252974 6.375 10.756 4.021 0.2756 -0.1811 -0.0165 +32784TIP3 H152975 6.319 10.811 4.075 -0.7565 -0.8001 -0.4233 +32784TIP3 H252976 6.314 10.706 3.967 1.2479 -0.3933 -0.9481 +32785TIP3 OH252977 0.272 10.799 19.990 0.6171 0.1507 -0.0157 +32785TIP3 H152978 0.244 10.751 20.067 2.0056 0.5503 0.7685 +32785TIP3 H252979 0.355 10.839 20.015 1.7300 -0.6844 -2.0894 +32786TIP3 OH252980 9.339 5.738 0.793 0.4150 0.4614 -0.0834 +32786TIP3 H152981 9.268 5.773 0.848 0.2519 -0.6121 0.4126 +32786TIP3 H252982 9.294 5.684 0.728 0.6873 0.9387 -0.6902 +32787TIP3 OH252983 8.838 6.871 22.374 0.5309 0.3017 -0.0605 +32787TIP3 H152984 8.845 6.916 22.458 -0.1958 -1.4190 0.9849 +32787TIP3 H252985 8.928 6.853 22.349 0.7292 -0.5493 1.1692 +32788TIP3 OH252986 3.468 8.168 0.755 0.2087 -0.2496 0.1294 +32788TIP3 H152987 3.513 8.087 0.735 0.5397 -0.3462 1.2175 +32788TIP3 H252988 3.437 8.158 0.845 0.9272 1.1157 0.5635 +32789TIP3 OH252989 1.809 8.775 0.197 0.1859 -0.9515 -0.5275 +32789TIP3 H152990 1.745 8.795 0.129 -0.2654 -2.7209 -0.6619 +32789TIP3 H252991 1.893 8.800 0.158 -0.3161 0.9264 -0.5314 +32790TIP3 OH252992 10.836 10.085 1.104 -0.0245 -0.3303 0.7175 +32790TIP3 H152993 10.775 10.158 1.119 0.8319 0.7246 -0.6832 +32790TIP3 H252994 10.783 10.019 1.060 -0.0960 0.8004 -0.9937 +32791TIP3 OH252995 10.474 9.803 19.532 0.4513 -0.5483 0.0683 +32791TIP3 H152996 10.505 9.713 19.524 0.8843 -0.3779 -0.1819 +32791TIP3 H252997 10.380 9.797 19.515 1.0547 -0.3673 -4.7146 +32792TIP3 OH252998 8.892 1.017 0.195 0.3014 -0.2555 -0.3032 +32792TIP3 H152999 8.933 0.932 0.209 2.1191 0.6108 -0.0563 +32792TIP3 H253000 8.887 1.057 0.282 -0.6492 -0.1365 -0.3996 +32793TIP3 OH253001 2.935 4.455 0.602 0.0754 0.8479 -0.5425 +32793TIP3 H153002 2.843 4.468 0.578 -0.2205 0.7927 0.5131 +32793TIP3 H253003 2.931 4.401 0.681 1.0265 0.7152 -0.5794 +32794TIP3 OH253004 3.204 4.375 22.286 -0.2233 -1.2385 -0.1276 +32794TIP3 H153005 3.153 4.344 22.210 -2.8190 -0.2260 1.0874 +32794TIP3 H253006 3.181 4.314 22.356 0.1840 -0.6864 0.4906 +32795TIP3 OH253007 8.259 7.034 20.386 0.0267 -0.3594 0.3734 +32795TIP3 H153008 8.335 6.989 20.348 -0.3955 0.2191 -1.2443 +32795TIP3 H253009 8.199 6.964 20.410 0.0780 -0.7410 -0.5685 +32796TIP3 OH253010 8.667 4.380 21.768 0.6378 -0.4119 -0.6690 +32796TIP3 H153011 8.665 4.417 21.680 1.6260 1.2232 -0.0527 +32796TIP3 H253012 8.728 4.436 21.816 -1.4672 0.0959 1.6339 +32797TIP3 OH253013 6.708 1.038 0.829 0.4483 0.3171 0.0280 +32797TIP3 H153014 6.692 1.058 0.736 2.0613 -1.5079 -0.7006 +32797TIP3 H253015 6.759 1.112 0.860 0.7891 0.4576 -0.8315 +32798TIP3 OH253016 9.936 4.282 2.915 -0.1020 -0.5597 -0.3017 +32798TIP3 H153017 9.929 4.283 3.010 0.4676 -0.3377 -0.2567 +32798TIP3 H253018 9.911 4.193 2.889 -0.4626 -0.5558 0.0380 +32799TIP3 OH253019 8.777 3.434 20.097 -0.6898 -0.2232 -0.0206 +32799TIP3 H153020 8.812 3.424 20.008 1.1844 0.5223 0.6084 +32799TIP3 H253021 8.802 3.353 20.141 0.1161 0.2469 0.3885 +32800TIP3 OH253022 8.081 6.112 0.678 -0.2625 0.1377 -0.6063 +32800TIP3 H153023 8.149 6.091 0.741 0.5560 -1.9158 -2.0816 +32800TIP3 H253024 7.999 6.106 0.728 0.3925 -0.8217 0.3861 +32801TIP3 OH253025 2.303 5.382 1.564 -0.6105 -0.4483 -0.1544 +32801TIP3 H153026 2.339 5.391 1.652 1.1441 -0.2305 -0.8406 +32801TIP3 H253027 2.329 5.463 1.519 0.5472 -1.5116 -1.5106 +32802TIP3 OH253028 3.539 6.505 0.557 -0.4509 -0.4334 0.2587 +32802TIP3 H153029 3.572 6.549 0.479 2.6541 -3.1331 -0.2243 +32802TIP3 H253030 3.496 6.426 0.524 -0.6335 -0.7411 1.1884 +32803TIP3 OH253031 11.454 11.372 3.239 0.0808 0.6097 -0.7696 +32803TIP3 H153032 11.471 11.361 3.332 -0.0186 2.7365 -0.4430 +32803TIP3 H253033 11.482 11.290 3.199 2.1536 0.4383 0.8790 +32804TIP3 OH253034 6.429 3.693 22.364 0.0706 -0.1342 0.2271 +32804TIP3 H153035 6.406 3.739 22.445 -1.0738 -0.3356 0.0390 +32804TIP3 H253036 6.440 3.602 22.391 2.9907 0.2696 0.7250 +32805TIP3 OH253037 3.141 2.473 21.334 0.0097 0.0239 -0.2093 +32805TIP3 H153038 3.146 2.458 21.240 -0.8066 -0.0673 -0.2456 +32805TIP3 H253039 3.060 2.524 21.346 1.5700 2.5610 0.1414 +32806TIP3 OH253040 0.301 10.556 18.502 0.6057 0.0736 0.4735 +32806TIP3 H153041 0.353 10.490 18.456 -0.4666 0.3792 -1.2660 +32806TIP3 H253042 0.319 10.637 18.456 -0.2124 0.4778 0.8377 +32807TIP3 OH253043 8.300 2.113 20.087 0.5715 0.8412 0.1684 +32807TIP3 H153044 8.390 2.103 20.118 0.8412 -0.4543 -0.9322 +32807TIP3 H253045 8.259 2.028 20.108 0.2975 0.5485 -1.4525 +32808TIP3 OH253046 6.316 1.733 0.667 0.0456 0.3176 -0.3921 +32808TIP3 H153047 6.323 1.713 0.574 0.3590 -2.7473 0.1870 +32808TIP3 H253048 6.225 1.760 0.679 -0.0790 0.4286 -1.5222 +32809TIP3 OH253049 4.461 9.263 21.916 -0.0571 -0.0154 0.3726 +32809TIP3 H153050 4.526 9.279 21.848 -0.0376 1.2840 0.6772 +32809TIP3 H253051 4.461 9.343 21.968 -1.4995 -0.2141 0.7111 +32810TIP3 OH253052 10.415 6.204 0.293 0.1830 0.4537 0.1322 +32810TIP3 H153053 10.472 6.128 0.286 -0.0233 0.0559 2.2861 +32810TIP3 H253054 10.420 6.230 0.385 -1.6435 1.5503 -0.0334 +32811TIP3 OH253055 9.170 2.347 3.842 -0.2902 -0.2030 -0.2200 +32811TIP3 H153056 9.183 2.296 3.763 -1.6817 -0.4285 -0.3254 +32811TIP3 H253057 9.198 2.290 3.914 -1.9213 -1.1912 -0.3269 +32812TIP3 OH253058 0.264 0.566 3.318 0.1743 0.7508 0.1866 +32812TIP3 H153059 0.349 0.595 3.283 -1.2604 2.5344 -2.1170 +32812TIP3 H253060 0.200 0.595 3.253 -2.0824 -2.2468 0.8436 +32813TIP3 OH253061 5.179 4.192 4.106 0.1829 -0.3267 -0.0668 +32813TIP3 H153062 5.141 4.278 4.091 -5.0194 -2.2265 0.4145 +32813TIP3 H253063 5.215 4.197 4.195 0.4855 1.4120 -0.2552 +32814TIP3 OH253064 10.383 10.835 2.159 -0.4168 0.9257 0.0987 +32814TIP3 H153065 10.405 10.853 2.068 -1.7046 0.2131 -0.3837 +32814TIP3 H253066 10.454 10.874 2.210 0.8195 0.4781 -1.2442 +32815TIP3 OH253067 5.654 9.222 21.595 -0.1218 0.0398 0.2782 +32815TIP3 H153068 5.624 9.274 21.520 0.2559 0.4891 0.4301 +32815TIP3 H253069 5.585 9.158 21.609 0.1361 -0.5303 -0.9185 +32816TIP3 OH253070 11.268 5.043 2.900 0.0792 -0.6561 -0.2061 +32816TIP3 H153071 11.276 4.966 2.844 2.8728 -1.3672 1.0185 +32816TIP3 H253072 11.264 5.008 2.989 -0.6825 0.5655 0.2588 +32817TIP3 OH253073 6.734 9.986 21.884 -0.2069 -0.3293 -0.4077 +32817TIP3 H153074 6.769 10.040 21.955 -1.0697 1.4479 -1.2585 +32817TIP3 H253075 6.639 9.992 21.894 -0.3541 -2.8065 0.2259 +32818TIP3 OH253076 10.985 11.023 1.343 0.2981 1.2062 0.3221 +32818TIP3 H153077 10.971 10.993 1.433 0.5662 -2.0753 -0.6115 +32818TIP3 H253078 10.898 11.028 1.305 0.3283 -0.0098 0.0555 +32819TIP3 OH253079 8.508 3.469 4.168 -0.1063 0.1573 -0.2290 +32819TIP3 H153080 8.573 3.454 4.099 1.7458 -3.2354 1.9395 +32819TIP3 H253081 8.438 3.407 4.148 -1.5044 1.9432 -1.1002 +32820TIP3 OH253082 6.903 9.444 20.307 -0.2553 0.2299 0.4321 +32820TIP3 H153083 6.815 9.410 20.289 -0.8415 2.1070 -0.4712 +32820TIP3 H253084 6.889 9.517 20.366 0.2729 2.5652 -2.1212 +32821TIP3 OH253085 1.885 1.430 1.692 -0.6639 0.2760 -0.8818 +32821TIP3 H153086 1.896 1.339 1.665 -2.0588 -0.3707 0.5965 +32821TIP3 H253087 1.837 1.471 1.620 -0.2392 -0.2074 -1.4508 +32822TIP3 OH253088 0.166 2.592 22.138 -0.2243 -0.2600 0.7007 +32822TIP3 H153089 0.177 2.498 22.150 -1.4416 -0.3551 1.2892 +32822TIP3 H253090 0.203 2.631 22.217 2.3815 -0.0307 -0.5174 +32823TIP3 OH253091 3.417 5.995 3.121 -0.1239 0.4059 -0.2727 +32823TIP3 H153092 3.384 6.016 3.034 -0.8831 0.6394 0.0666 +32823TIP3 H253093 3.499 6.044 3.128 -0.2536 0.6888 -0.7107 +32824TIP3 OH253094 11.254 0.359 21.213 -0.1076 0.1125 0.3911 +32824TIP3 H153095 11.232 0.329 21.125 -1.0811 -0.8405 0.9422 +32824TIP3 H253096 11.264 0.454 21.204 0.0698 0.0012 -0.7856 +32825TIP3 OH253097 2.942 9.068 2.478 0.0423 -0.1360 -0.7164 +32825TIP3 H153098 2.857 9.066 2.522 0.3482 2.3384 0.1552 +32825TIP3 H253099 2.921 9.061 2.385 -0.8604 -2.3151 -0.4017 +32826TIP3 OH253100 11.365 7.563 19.388 -0.4821 -0.6429 -0.3853 +32826TIP3 H153101 11.397 7.648 19.416 -2.1004 0.0396 -0.4709 +32826TIP3 H253102 11.443 7.507 19.384 0.4488 0.5259 0.7482 +32827TIP3 OH253103 3.932 3.530 18.956 -0.3082 0.5374 0.2674 +32827TIP3 H153104 3.874 3.589 19.004 0.3426 1.1238 0.3544 +32827TIP3 H253105 4.002 3.587 18.925 -0.1732 -0.0253 -0.4810 +32828TIP3 OH253106 0.060 6.545 0.519 0.6745 0.1318 0.0001 +32828TIP3 H153107 0.030 6.475 0.577 -0.6386 -0.8948 -1.7737 +32828TIP3 H253108 -0.015 6.604 0.513 1.3128 0.9971 0.4595 +32829TIP3 OH253109 6.621 6.777 1.142 0.6351 -0.4295 -0.1274 +32829TIP3 H153110 6.556 6.707 1.137 -0.2207 0.2409 1.0252 +32829TIP3 H253111 6.663 6.765 1.227 2.1678 -0.9420 -0.9151 +32830TIP3 OH253112 9.597 8.572 2.567 -0.5936 0.0194 -0.5836 +32830TIP3 H153113 9.513 8.610 2.592 -1.5053 -1.0994 -1.8220 +32830TIP3 H253114 9.588 8.479 2.584 0.9236 0.0284 0.5719 +32831TIP3 OH253115 5.812 0.936 21.999 0.9992 -0.3109 0.5057 +32831TIP3 H153116 5.717 0.926 22.011 0.7645 0.4690 -0.5095 +32831TIP3 H253117 5.831 1.021 22.039 1.2673 -0.4298 0.6316 +32832TIP3 OH253118 8.542 6.577 19.824 0.0631 -0.0065 0.0107 +32832TIP3 H153119 8.608 6.645 19.841 0.6131 -0.5617 0.1019 +32832TIP3 H253120 8.547 6.563 19.729 0.7180 -0.6928 0.1399 +32833TIP3 OH253121 2.884 6.567 0.741 -0.1469 -0.0233 -0.4330 +32833TIP3 H153122 2.919 6.624 0.810 -0.8894 -0.8122 0.6278 +32833TIP3 H253123 2.896 6.617 0.660 -1.6867 2.0747 0.5553 +32834TIP3 OH253124 11.289 10.258 1.127 -0.7262 -0.1652 0.1341 +32834TIP3 H153125 11.303 10.346 1.163 0.9219 0.4532 -1.8116 +32834TIP3 H253126 11.198 10.259 1.095 -0.5341 1.0938 -0.4441 +32835TIP3 OH253127 10.341 8.427 2.448 -0.7277 -0.3106 0.0452 +32835TIP3 H153128 10.435 8.429 2.470 -0.8682 -1.2041 0.8400 +32835TIP3 H253129 10.339 8.428 2.353 -0.0121 2.1472 -0.0131 +32836TIP3 OH253130 10.749 9.795 0.967 0.1359 0.1029 0.0170 +32836TIP3 H153131 10.761 9.774 0.874 -1.5803 -2.0770 0.2119 +32836TIP3 H253132 10.665 9.842 0.970 -0.3634 -0.7962 0.5557 +32837TIP3 OH253133 11.336 11.108 3.388 0.1709 -0.3945 0.4146 +32837TIP3 H153134 11.373 11.094 3.301 -0.1466 1.2441 -0.0089 +32837TIP3 H253135 11.389 11.178 3.426 -1.3805 0.8267 0.4435 +32838TIP3 OH253136 2.406 7.224 0.531 -0.0466 -0.3930 -0.1244 +32838TIP3 H153137 2.317 7.244 0.503 0.5802 -1.7985 -3.5951 +32838TIP3 H253138 2.401 7.134 0.565 -0.1064 -0.1169 0.6081 +32839TIP3 OH253139 4.769 5.442 2.719 -0.0320 -0.0025 -1.1019 +32839TIP3 H153140 4.851 5.417 2.677 -0.3766 0.6414 -2.2128 +32839TIP3 H253141 4.773 5.537 2.726 0.1323 -0.1058 0.6304 +32840TIP3 OH253142 0.067 4.642 21.146 -0.1474 -0.4013 0.4305 +32840TIP3 H153143 0.012 4.594 21.083 1.4078 -1.1343 -0.4201 +32840TIP3 H253144 0.134 4.684 21.092 -0.1323 0.8917 1.3976 +32841TIP3 OH253145 5.489 10.289 20.665 0.1878 -0.3422 -0.3019 +32841TIP3 H153146 5.416 10.314 20.722 0.3512 -1.1777 0.2859 +32841TIP3 H253147 5.475 10.196 20.648 2.0038 -0.9227 1.1466 +32842TIP3 OH253148 5.413 9.008 2.932 0.3165 0.0953 -0.7297 +32842TIP3 H153149 5.339 8.980 2.879 0.1136 -0.1730 -0.3118 +32842TIP3 H253150 5.381 9.085 2.979 0.9454 1.2070 -2.0487 +32843TIP3 OH253151 3.764 8.039 0.529 0.2966 -0.0937 0.1774 +32843TIP3 H153152 3.738 8.117 0.480 0.7627 0.7719 1.2647 +32843TIP3 H253153 3.840 8.005 0.481 0.0054 0.0335 -0.3814 +32844TIP3 OH253154 10.052 1.703 2.687 -0.1934 0.3720 -0.4366 +32844TIP3 H153155 10.117 1.678 2.752 -0.1598 0.3512 -0.4781 +32844TIP3 H253156 10.065 1.798 2.676 0.9959 0.1048 -1.7063 +32845TIP3 OH253157 9.115 0.725 1.439 -0.0955 -0.5889 -0.7256 +32845TIP3 H153158 9.054 0.730 1.365 -1.3097 0.7384 0.3130 +32845TIP3 H253159 9.143 0.816 1.452 1.1877 -1.0097 -0.4104 +32846TIP3 OH253160 10.497 1.266 0.324 -0.5199 -0.4873 0.2712 +32846TIP3 H153161 10.501 1.177 0.359 -0.1624 0.1344 1.9313 +32846TIP3 H253162 10.548 1.318 0.387 0.0201 0.7501 -1.1333 +32847TIP3 OH253163 4.704 3.547 0.171 0.0560 -0.2243 0.2068 +32847TIP3 H153164 4.630 3.488 0.183 0.2506 -0.4072 0.5149 +32847TIP3 H253165 4.668 3.620 0.120 -0.6721 0.3145 1.4307 +32848TIP3 OH253166 10.877 9.258 2.835 -0.2266 -0.6799 0.9693 +32848TIP3 H153167 10.858 9.177 2.786 -0.2075 0.9974 -2.0298 +32848TIP3 H253168 10.792 9.302 2.841 0.0718 -0.1133 1.0637 +32849TIP3 OH253169 1.404 3.052 20.909 0.4022 0.5177 0.0837 +32849TIP3 H153170 1.465 3.099 20.852 2.1643 -0.6024 0.9479 +32849TIP3 H253171 1.325 3.106 20.910 0.9156 1.3923 -2.0667 +32850TIP3 OH253172 4.284 7.121 0.507 0.3537 -0.5736 1.0778 +32850TIP3 H153173 4.245 7.125 0.595 1.1764 -2.2791 1.5652 +32850TIP3 H253174 4.352 7.054 0.514 0.9517 -0.1980 -0.6825 +32851TIP3 OH253175 2.414 9.214 2.347 -0.2365 -0.0179 0.2250 +32851TIP3 H153176 2.432 9.234 2.256 1.0397 0.8160 0.6386 +32851TIP3 H253177 2.397 9.298 2.389 -2.3449 -0.4984 0.4962 +32852TIP3 OH253178 2.430 10.467 3.263 0.2822 -0.4092 0.1850 +32852TIP3 H153179 2.436 10.561 3.244 -0.3958 0.1158 2.2491 +32852TIP3 H253180 2.377 10.432 3.191 -0.3787 0.9997 -0.0634 +32853TIP3 OH253181 2.933 8.575 20.936 0.1850 -0.7071 -0.0702 +32853TIP3 H153182 2.878 8.592 21.012 0.5024 0.3808 -0.0642 +32853TIP3 H253183 2.965 8.485 20.949 0.7435 -0.3276 1.4191 +32854TIP3 OH253184 5.524 5.984 1.557 0.4786 0.2195 0.1617 +32854TIP3 H153185 5.515 5.892 1.531 3.3850 0.1237 -0.7710 +32854TIP3 H253186 5.477 6.033 1.489 1.8204 -0.4303 -1.2807 +32855TIP3 OH253187 6.821 1.302 3.461 0.3478 0.1227 -0.5095 +32855TIP3 H153188 6.840 1.309 3.555 -1.2523 -0.4219 -0.1257 +32855TIP3 H253189 6.764 1.377 3.442 0.9319 0.4241 -1.1422 +32856TIP3 OH253190 1.764 1.980 2.072 0.6438 -0.4223 -0.1438 +32856TIP3 H153191 1.680 1.959 2.113 0.0582 -0.1033 -1.1486 +32856TIP3 H253192 1.826 1.984 2.145 -0.0936 -1.2205 0.5568 +32857TIP3 OH253193 4.295 8.909 2.208 0.4040 -0.2123 -0.4480 +32857TIP3 H153194 4.366 8.931 2.148 -0.2821 -1.8171 -1.9348 +32857TIP3 H253195 4.327 8.833 2.256 0.2810 0.0259 0.0223 +32858TIP3 OH253196 5.766 0.613 21.135 0.4661 0.2329 -0.0381 +32858TIP3 H153197 5.818 0.681 21.178 0.1040 0.1719 0.5194 +32858TIP3 H253198 5.803 0.530 21.167 0.3608 0.1827 -0.0429 +32859TIP3 OH253199 10.982 6.027 1.059 -0.0161 -0.3791 0.1211 +32859TIP3 H153200 10.943 5.939 1.058 -1.9765 0.4563 0.2676 +32859TIP3 H253201 10.933 6.074 1.126 1.2830 0.7357 0.3168 +32860TIP3 OH253202 10.187 2.191 22.306 -0.1849 -0.3982 0.4858 +32860TIP3 H153203 10.216 2.238 22.384 -0.4557 0.3012 0.1716 +32860TIP3 H253204 10.187 2.098 22.332 0.3863 -0.2292 1.1000 +32861TIP3 OH253205 0.697 4.230 3.399 0.3949 -0.3928 0.3095 +32861TIP3 H153206 0.791 4.241 3.385 0.5169 -3.1358 -1.9895 +32861TIP3 H253207 0.691 4.154 3.458 -0.4625 1.4930 2.8694 +32862TIP3 OH253208 0.914 8.328 22.259 -0.1886 -0.0987 0.0320 +32862TIP3 H153209 0.848 8.368 22.315 1.4604 1.0668 1.2631 +32862TIP3 H253210 0.941 8.249 22.305 0.1160 0.0663 0.1400 +32863TIP3 OH253211 10.600 8.794 1.040 -0.3435 -0.2106 0.1200 +32863TIP3 H153212 10.669 8.735 1.010 0.0744 0.7497 -0.9046 +32863TIP3 H253213 10.643 8.851 1.104 -0.4785 -0.3411 0.3279 +32864TIP3 OH253214 2.355 1.909 1.977 0.3372 -0.0257 -0.3453 +32864TIP3 H153215 2.392 1.996 1.986 -0.3754 0.4392 -1.6228 +32864TIP3 H253216 2.261 1.922 1.976 0.0910 -1.1085 2.0072 +32865TIP3 OH253217 0.836 2.231 3.438 0.3838 0.4548 -0.2572 +32865TIP3 H153218 0.854 2.137 3.433 2.4511 0.8369 -1.0205 +32865TIP3 H253219 0.756 2.238 3.491 -1.2897 -1.8413 -2.2903 +32866TIP3 OH253220 2.972 0.742 1.716 -0.8285 -0.1068 -0.0067 +32866TIP3 H153221 2.995 0.711 1.803 -0.5479 0.6710 0.2032 +32866TIP3 H253222 3.044 0.799 1.690 -1.4581 0.5881 -0.2639 +32867TIP3 OH253223 7.388 1.796 3.140 0.1893 0.3225 0.2148 +32867TIP3 H153224 7.427 1.799 3.052 -0.0556 2.4891 0.1434 +32867TIP3 H253225 7.456 1.756 3.195 0.5753 -0.5135 -0.8215 +32868TIP3 OH253226 5.301 9.184 1.063 0.4545 0.1545 -0.2514 +32868TIP3 H153227 5.210 9.182 1.033 0.9409 0.1886 -1.8476 +32868TIP3 H253228 5.313 9.272 1.098 -1.0078 -0.8352 3.1374 +32869TIP3 OH253229 1.535 2.024 3.321 -0.4212 0.7188 0.2444 +32869TIP3 H153230 1.623 1.999 3.349 -0.4153 -0.5933 -0.8500 +32869TIP3 H253231 1.496 2.066 3.398 -0.1939 -2.1448 2.0533 +32870TIP3 OH253232 0.581 0.027 1.550 -0.6150 -0.0059 -0.3084 +32870TIP3 H153233 0.572 0.075 1.468 0.5002 -1.3708 -1.2787 +32870TIP3 H253234 0.668 0.052 1.583 -1.0427 0.5147 0.4725 +32871TIP3 OH253235 5.419 0.327 1.612 -0.0336 0.2133 0.7263 +32871TIP3 H153236 5.383 0.258 1.556 -1.0517 1.1340 0.2170 +32871TIP3 H253237 5.343 0.362 1.658 0.5637 0.5841 1.4465 +32872TIP3 OH253238 9.184 0.229 1.530 0.4318 0.4305 0.1587 +32872TIP3 H153239 9.189 0.214 1.435 1.9522 -2.3158 0.5755 +32872TIP3 H253240 9.214 0.319 1.541 1.3095 0.4499 -1.8766 +32873TIP3 OH253241 8.472 7.625 19.859 0.4286 0.0214 -0.0807 +32873TIP3 H153242 8.559 7.588 19.874 0.8022 1.0234 0.3575 +32873TIP3 H253243 8.485 7.720 19.867 -0.7596 0.1723 0.3162 +32874TIP3 OH253244 2.385 7.876 1.132 -0.2605 0.3898 -0.6059 +32874TIP3 H153245 2.378 7.949 1.072 1.4471 -0.2807 -1.6874 +32874TIP3 H253246 2.450 7.904 1.197 2.6832 -1.1004 -2.6646 +32875TIP3 OH253247 4.355 5.243 1.204 -0.3631 -0.7599 0.0357 +32875TIP3 H153248 4.325 5.171 1.149 0.1668 1.1939 -3.0313 +32875TIP3 H253249 4.446 5.221 1.224 -0.0237 -0.7118 -1.3685 +32876TIP3 OH253250 10.304 3.111 0.144 -0.1883 -0.2187 -0.4859 +32876TIP3 H153251 10.351 3.094 0.226 -0.9143 -0.0067 -0.0220 +32876TIP3 H253252 10.247 3.035 0.133 -2.4400 1.1467 0.8865 +32877TIP3 OH253253 7.667 4.745 1.828 0.6106 -0.2142 -0.0735 +32877TIP3 H153254 7.598 4.709 1.883 0.9619 -1.6342 -0.5094 +32877TIP3 H253255 7.734 4.775 1.889 0.2447 -0.1748 0.3087 +32878TIP3 OH253256 5.749 11.436 20.398 0.4503 0.3657 -0.3662 +32878TIP3 H153257 5.654 11.447 20.394 0.5363 0.7985 -1.6965 +32878TIP3 H253258 5.782 11.487 20.323 1.6355 -0.8557 -0.7048 +32879TIP3 OH253259 3.564 10.636 2.051 0.8590 -0.7183 0.1678 +32879TIP3 H153260 3.649 10.633 2.095 2.2938 0.0685 -2.3428 +32879TIP3 H253261 3.581 10.600 1.964 -0.4788 2.6405 -1.6819 +32880TIP3 OH253262 8.067 6.444 20.083 0.2168 0.4556 0.6814 +32880TIP3 H153263 8.090 6.362 20.126 0.5901 1.5792 2.7715 +32880TIP3 H253264 8.123 6.510 20.125 -0.0656 1.7927 -0.9270 +32881TIP3 OH253265 6.031 10.600 0.683 0.1480 -0.1810 -0.4208 +32881TIP3 H153266 6.059 10.577 0.772 -0.0238 0.7793 -0.1076 +32881TIP3 H253267 6.056 10.692 0.673 1.7557 -0.7288 -2.0089 +32882TIP3 OH253268 3.878 6.203 2.870 -0.2695 0.7515 -0.2978 +32882TIP3 H153269 3.922 6.259 2.807 2.0060 -1.6881 -1.0672 +32882TIP3 H253270 3.946 6.178 2.933 -1.4800 -0.1646 0.7181 +32883TIP3 OH253271 9.960 6.964 1.074 0.2737 0.3632 0.0582 +32883TIP3 H153272 10.020 6.959 0.999 0.6322 0.4738 0.3362 +32883TIP3 H253273 9.973 6.882 1.121 -1.2822 -0.5433 -0.9849 +32884TIP3 OH253274 4.434 10.068 20.959 -0.4256 0.0257 0.2217 +32884TIP3 H153275 4.427 10.160 20.985 0.0308 -0.0739 0.7087 +32884TIP3 H253276 4.426 10.069 20.863 -3.8542 0.2498 0.3950 +32885TIP3 OH253277 8.517 1.016 20.724 -0.1846 -0.2966 -0.2290 +32885TIP3 H153278 8.461 1.075 20.675 -0.5466 0.0853 0.6222 +32885TIP3 H253279 8.606 1.049 20.710 -0.0693 -1.3145 -2.1451 +32886TIP3 OH253280 5.969 2.046 21.083 0.3938 0.2300 -0.2374 +32886TIP3 H153281 5.900 2.008 21.138 -1.7300 0.7909 -2.3749 +32886TIP3 H253282 5.988 2.130 21.123 0.2490 -0.1612 0.6846 +32887TIP3 OH253283 11.158 9.034 1.041 -0.0155 0.1727 0.3204 +32887TIP3 H153284 11.225 8.987 0.991 -0.3670 1.0223 -1.0068 +32887TIP3 H253285 11.093 8.967 1.063 1.5523 -0.8040 2.2292 +32888TIP3 OH253286 10.673 2.852 0.320 0.3424 -0.6302 0.0515 +32888TIP3 H153287 10.629 2.839 0.404 -1.5339 0.8839 -0.5939 +32888TIP3 H253288 10.751 2.902 0.341 -0.3475 0.1414 0.8914 +32889TIP3 OH253289 7.147 10.407 2.533 -0.1787 -0.2474 0.2382 +32889TIP3 H153290 7.093 10.351 2.478 -2.0057 1.0608 0.6194 +32889TIP3 H253291 7.230 10.360 2.540 -0.8686 -1.8073 -1.2604 +32890TIP3 OH253292 9.075 9.404 1.409 -0.1302 -0.5521 0.5010 +32890TIP3 H153293 9.155 9.431 1.454 0.1495 -0.2442 -0.1508 +32890TIP3 H253294 9.106 9.357 1.332 -0.5849 -0.7967 0.4645 +32891TIP3 OH253295 1.275 6.361 2.472 -0.3122 0.4696 -0.3210 +32891TIP3 H153296 1.201 6.306 2.445 0.2273 -0.8022 0.7163 +32891TIP3 H253297 1.238 6.420 2.538 -1.2038 2.3412 -2.3528 +32892TIP3 OH253298 2.524 4.097 20.114 0.1267 0.8471 -0.4809 +32892TIP3 H153299 2.477 4.072 20.193 1.8769 -0.1538 0.3057 +32892TIP3 H253300 2.466 4.072 20.042 -0.8248 0.3126 0.4440 +32893TIP3 OH253301 0.655 10.602 20.777 0.5537 -0.2880 -0.6804 +32893TIP3 H153302 0.702 10.674 20.818 -0.6080 0.0267 0.1416 +32893TIP3 H253303 0.719 10.561 20.720 2.1671 -0.5766 1.2434 +32894TIP3 OH253304 2.116 7.672 0.724 -0.2102 0.7530 -0.0860 +32894TIP3 H153305 2.055 7.731 0.680 1.4132 1.6625 -1.2095 +32894TIP3 H253306 2.140 7.718 0.805 -0.4655 0.7140 0.0135 +32895TIP3 OH253307 3.856 8.153 1.971 -0.2014 0.6170 0.0806 +32895TIP3 H153308 3.836 8.060 1.961 -1.3423 1.0436 -2.2415 +32895TIP3 H253309 3.841 8.171 2.064 1.1699 -1.7152 0.8303 +32896TIP3 OH253310 3.825 11.445 21.768 0.5042 0.5582 -0.1312 +32896TIP3 H153311 3.826 11.421 21.860 0.4362 0.9926 -0.0163 +32896TIP3 H253312 3.899 11.505 21.758 2.6008 -2.0132 -1.0465 +32897TIP3 OH253313 0.590 11.362 22.006 -0.0984 0.5766 0.2724 +32897TIP3 H153314 0.602 11.431 21.940 -1.1806 0.3633 -0.1652 +32897TIP3 H253315 0.668 11.369 22.061 0.9220 0.6664 -1.1163 +32898TIP3 OH253316 3.491 6.667 1.936 0.3414 -0.2019 -0.0892 +32898TIP3 H153317 3.574 6.710 1.915 0.1707 1.5579 2.3547 +32898TIP3 H253318 3.508 6.574 1.923 2.5340 0.1548 -0.1792 +32899TIP3 OH253319 4.583 4.056 2.534 0.3027 0.2906 0.0247 +32899TIP3 H153320 4.644 4.017 2.472 1.5930 0.0933 1.3637 +32899TIP3 H253321 4.601 4.013 2.617 -2.2981 -0.4094 0.3253 +32900TIP3 OH253322 3.261 5.911 1.791 -0.3557 -0.3810 -0.1598 +32900TIP3 H153323 3.347 5.948 1.815 -0.8457 0.5210 0.2744 +32900TIP3 H253324 3.199 5.958 1.847 -1.1701 -0.7854 -0.7132 +32901TIP3 OH253325 0.471 5.823 1.266 -0.0028 -0.2154 -0.0866 +32901TIP3 H153326 0.439 5.869 1.188 -0.4288 0.3090 0.3876 +32901TIP3 H253327 0.393 5.812 1.321 0.5267 0.6516 0.8742 +32902TIP3 OH253328 5.803 4.219 1.663 -0.1298 -0.5132 0.6319 +32902TIP3 H153329 5.778 4.166 1.738 -3.8351 0.7044 0.5069 +32902TIP3 H253330 5.836 4.156 1.599 0.9614 -1.8491 2.4019 +32903TIP3 OH253331 4.818 6.379 0.200 -0.2581 0.2348 0.3951 +32903TIP3 H153332 4.854 6.461 0.236 0.5391 -0.4256 1.1597 +32903TIP3 H253333 4.723 6.389 0.208 -0.1510 0.8079 1.1263 +32904TIP3 OH253334 10.476 11.427 2.434 0.3902 -0.9040 -0.3252 +32904TIP3 H153335 10.425 11.507 2.448 -0.2809 -1.5131 0.8702 +32904TIP3 H253336 10.412 11.356 2.440 0.9089 -1.5253 -1.8200 +32905TIP3 OH253337 10.035 5.203 0.054 0.4207 -0.0401 0.4650 +32905TIP3 H153338 10.052 5.235 -0.035 1.2487 0.4157 0.7779 +32905TIP3 H253339 9.964 5.258 0.086 -1.3009 -1.5244 -0.6162 +32906TIP3 OH253340 11.041 2.373 1.968 -0.0594 -0.6258 -0.0849 +32906TIP3 H153341 11.032 2.354 1.874 -0.6935 0.9324 -0.3766 +32906TIP3 H253342 11.023 2.290 2.011 -3.1086 -0.6825 -1.2341 +32907TIP3 OH253343 8.834 9.313 1.511 -0.0135 0.1820 0.1862 +32907TIP3 H153344 8.907 9.338 1.454 -1.0017 2.2851 -0.2729 +32907TIP3 H253345 8.784 9.250 1.460 1.1199 -0.8164 0.2685 +32908TIP3 OH253346 1.994 2.581 3.651 0.0036 0.2158 -1.0038 +32908TIP3 H153347 2.041 2.562 3.570 1.3093 1.0200 -0.4608 +32908TIP3 H253348 2.028 2.516 3.713 1.6699 1.8189 -0.1663 +32909TIP3 OH253349 3.540 9.731 1.457 -0.5932 -0.0929 -0.2748 +32909TIP3 H153350 3.476 9.784 1.410 -0.6038 0.9646 0.8667 +32909TIP3 H253351 3.487 9.669 1.508 -0.7168 0.4920 0.3293 +32910TIP3 OH253352 9.376 10.214 21.248 -0.1009 -0.0653 -0.1285 +32910TIP3 H153353 9.310 10.180 21.308 1.4923 -1.4865 0.9110 +32910TIP3 H253354 9.452 10.156 21.260 1.1313 1.1143 -1.7237 +32911TIP3 OH253355 8.160 4.548 21.124 0.2167 0.1533 0.2738 +32911TIP3 H153356 8.131 4.467 21.167 0.0536 0.2341 0.3128 +32911TIP3 H253357 8.209 4.517 21.047 0.3331 0.0133 0.4008 +32912TIP3 OH253358 8.137 0.484 0.840 0.6923 -0.2822 -0.3589 +32912TIP3 H153359 8.135 0.420 0.911 1.8433 0.4386 0.3363 +32912TIP3 H253360 8.107 0.434 0.763 1.5219 -1.6607 0.1720 +32913TIP3 OH253361 5.452 10.125 0.927 0.3325 -0.6868 -0.2467 +32913TIP3 H153362 5.456 10.074 0.845 -1.5480 -2.6367 0.7836 +32913TIP3 H253363 5.361 10.153 0.934 0.3634 -0.9143 1.3795 +32914TIP3 OH253364 7.547 0.249 20.765 -0.1409 0.2178 -0.4631 +32914TIP3 H153365 7.634 0.285 20.748 0.7146 -0.9309 1.2479 +32914TIP3 H253366 7.540 0.175 20.704 0.8034 -0.7088 0.5003 +32915TIP3 OH253367 2.397 5.353 2.862 -0.2980 -0.2848 -0.1212 +32915TIP3 H153368 2.474 5.334 2.808 -0.3431 -0.5167 -0.1040 +32915TIP3 H253369 2.330 5.294 2.829 -0.6922 0.4296 -0.6257 +32916TIP3 OH253370 5.474 11.269 3.853 0.1395 0.4398 0.0615 +32916TIP3 H153371 5.495 11.176 3.853 -0.2695 0.3211 -1.3943 +32916TIP3 H253372 5.383 11.274 3.883 0.0992 0.3522 -0.0468 +32917TIP3 OH253373 4.129 1.071 22.089 0.1513 -0.3213 0.0430 +32917TIP3 H153374 4.177 1.124 22.025 0.5458 -0.9049 -0.1501 +32917TIP3 H253375 4.197 1.039 22.149 -0.1106 -0.4317 0.2832 +32918TIP3 OH253376 7.111 6.057 18.872 -0.6610 0.5733 -0.0968 +32918TIP3 H153377 7.096 5.967 18.899 -0.4171 0.8055 0.8353 +32918TIP3 H253378 7.187 6.052 18.813 -0.7361 0.1602 -0.1627 +32919TIP3 OH253379 3.328 6.631 0.653 0.1500 -0.2618 0.0248 +32919TIP3 H153380 3.414 6.597 0.631 -0.3022 -1.3462 -0.1196 +32919TIP3 H253381 3.344 6.689 0.728 0.9905 -0.5399 0.0712 +32920TIP3 OH253382 5.991 2.118 19.897 0.1034 -0.1005 0.0192 +32920TIP3 H153383 6.065 2.076 19.854 0.2846 -1.1201 1.2750 +32920TIP3 H253384 5.943 2.046 19.939 0.1506 0.8465 1.8052 +32921TIP3 OH253385 8.206 6.301 2.314 0.0855 0.1877 -0.2564 +32921TIP3 H153386 8.221 6.390 2.282 -0.7435 0.3578 -0.1827 +32921TIP3 H253387 8.135 6.267 2.260 -1.0025 0.3112 1.0299 +32922TIP3 OH253388 7.196 1.811 1.904 1.2128 -0.1722 -0.4237 +32922TIP3 H153389 7.220 1.728 1.864 1.7171 -0.2148 -0.0452 +32922TIP3 H253390 7.279 1.856 1.918 0.8601 0.9524 -1.7831 +32923TIP3 OH253391 10.814 4.019 0.513 -0.1211 0.0805 0.0366 +32923TIP3 H153392 10.774 4.078 0.577 -0.6483 1.5723 -1.5802 +32923TIP3 H253393 10.895 4.062 0.487 0.7566 -1.1590 0.6456 +32924TIP3 OH253394 4.159 10.854 2.154 -0.0808 0.0209 -0.0877 +32924TIP3 H153395 4.181 10.875 2.063 -0.2620 -0.6487 -0.2941 +32924TIP3 H253396 4.093 10.785 2.147 0.9337 -1.0463 0.5607 +32925TIP3 OH253397 3.414 2.752 21.111 -0.4843 0.0345 0.5554 +32925TIP3 H153398 3.334 2.777 21.158 -0.8136 2.8118 -1.2695 +32925TIP3 H253399 3.442 2.832 21.067 2.2572 -1.3537 -0.4380 +32926TIP3 OH253400 9.692 10.503 3.252 0.0118 0.3725 -0.0738 +32926TIP3 H153401 9.600 10.486 3.272 0.2040 -0.8103 -0.1304 +32926TIP3 H253402 9.694 10.513 3.157 -0.0024 -0.0161 -0.1173 +32927TIP3 OH253403 2.488 6.259 22.238 -0.0362 -0.4119 -0.3986 +32927TIP3 H153404 2.571 6.254 22.286 0.6246 2.6624 -1.0282 +32927TIP3 H253405 2.512 6.236 22.148 -0.1413 -0.7798 -0.3318 +32928TIP3 OH253406 1.587 1.098 19.011 0.1073 0.3585 -0.0192 +32928TIP3 H153407 1.517 1.162 19.021 1.0251 1.3265 0.2920 +32928TIP3 H253408 1.662 1.136 19.055 0.5321 -1.1832 0.6585 +32929TIP3 OH253409 2.139 3.427 3.754 0.0305 -0.0796 0.0343 +32929TIP3 H153410 2.195 3.361 3.795 0.5021 0.0300 -0.4255 +32929TIP3 H253411 2.110 3.387 3.673 0.1767 0.2048 -0.1621 +32930TIP3 OH253412 7.261 11.217 1.437 -0.2356 -0.1123 0.6181 +32930TIP3 H153413 7.182 11.178 1.476 0.1739 0.2555 1.8590 +32930TIP3 H253414 7.238 11.309 1.427 -0.7097 -0.3837 -1.0288 +32931TIP3 OH253415 10.327 6.522 21.951 0.1517 -0.5029 0.2157 +32931TIP3 H153416 10.261 6.488 21.890 0.4955 -1.4035 0.3226 +32931TIP3 H253417 10.405 6.534 21.897 0.1673 -0.3211 0.2772 +32932TIP3 OH253418 10.876 9.018 3.103 0.6174 0.1750 -0.2252 +32932TIP3 H153419 10.850 8.948 3.043 -1.3581 1.1226 -0.5786 +32932TIP3 H253420 10.901 8.972 3.183 1.2616 -1.0127 -1.0711 +32933TIP3 OH253421 2.194 3.366 1.878 -0.3778 -0.2071 0.4674 +32933TIP3 H153422 2.121 3.357 1.939 0.3783 0.0163 1.4400 +32933TIP3 H253423 2.227 3.455 1.893 -1.0356 0.3712 -1.2814 +32934TIP3 OH253424 7.764 3.323 21.028 0.2715 0.2748 -0.3035 +32934TIP3 H153425 7.770 3.264 20.953 0.9480 0.2863 -0.2713 +32934TIP3 H253426 7.702 3.281 21.087 0.6857 -0.3659 -0.3208 +32935TIP3 OH253427 2.877 3.634 3.421 0.6110 0.7472 -0.4500 +32935TIP3 H153428 2.818 3.665 3.352 0.9515 0.5071 -0.8509 +32935TIP3 H253429 2.827 3.647 3.502 -0.2005 0.0576 -0.8204 +32936TIP3 OH253430 4.109 10.208 18.818 -0.0649 -0.6728 0.2615 +32936TIP3 H153431 4.127 10.168 18.904 0.6366 0.0268 0.4551 +32936TIP3 H253432 4.104 10.135 18.758 -0.0536 -1.1432 0.8253 +32937TIP3 OH253433 5.210 9.171 2.831 -0.3787 0.4975 0.3902 +32937TIP3 H153434 5.277 9.154 2.765 -1.0345 -1.6376 0.2183 +32937TIP3 H253435 5.203 9.267 2.834 -0.3191 0.6718 -2.6211 +32938TIP3 OH253436 9.156 8.295 21.899 -0.0196 0.3875 -0.0058 +32938TIP3 H153437 9.127 8.363 21.839 0.3404 0.9082 0.3939 +32938TIP3 H253438 9.252 8.300 21.896 0.0243 1.3463 1.6011 +32939TIP3 OH253439 9.337 5.247 0.759 -0.7951 0.7512 0.1621 +32939TIP3 H153440 9.341 5.286 0.846 -1.0684 0.7194 0.1895 +32939TIP3 H253441 9.408 5.183 0.759 -0.2882 1.3038 0.0844 +32940TIP3 OH253442 2.064 9.791 3.328 0.3016 0.1358 0.1082 +32940TIP3 H153443 2.097 9.779 3.417 0.5739 -0.1895 -0.0327 +32940TIP3 H253444 2.055 9.702 3.294 -4.2221 -0.1286 1.3525 +32941TIP3 OH253445 5.729 5.919 4.862 -0.2713 0.3346 0.1581 +32941TIP3 H153446 5.676 5.905 4.783 -0.7181 -2.0785 0.8088 +32941TIP3 H253447 5.807 5.865 4.848 -0.2233 0.1020 1.2270 +32942TIP3 OH253448 8.372 10.965 0.461 -0.7979 0.2931 -0.0709 +32942TIP3 H153449 8.417 10.908 0.524 -0.1145 1.2775 0.3633 +32942TIP3 H253450 8.347 10.906 0.390 2.1070 -0.1802 -0.8238 +32943TIP3 OH253451 2.956 1.597 1.266 0.0837 0.0142 0.4373 +32943TIP3 H153452 3.036 1.581 1.217 0.0410 -0.8074 0.6181 +32943TIP3 H253453 2.911 1.513 1.266 -0.6262 0.3869 0.6140 +32944TIP3 OH253454 1.557 2.234 22.184 0.3425 0.2941 -0.4310 +32944TIP3 H153455 1.496 2.161 22.189 -0.0918 0.6625 -0.2835 +32944TIP3 H253456 1.562 2.255 22.091 0.2214 0.2853 -0.4393 +32945TIP3 OH253457 11.529 10.090 1.124 0.2157 -0.0717 -0.2398 +32945TIP3 H153458 11.443 10.131 1.120 0.3989 0.2843 -0.5967 +32945TIP3 H253459 11.513 10.004 1.164 -0.0593 0.6304 1.2239 +32946TIP3 OH253460 2.631 1.689 2.872 0.6042 -0.1950 0.3688 +32946TIP3 H153461 2.637 1.784 2.880 0.6784 0.1458 -2.5481 +32946TIP3 H253462 2.537 1.671 2.869 0.5906 -0.0830 0.0289 +32947TIP3 OH253463 5.000 10.590 2.682 -0.2720 -0.0401 -0.0988 +32947TIP3 H153464 5.075 10.540 2.651 -0.9813 -1.4268 0.3660 +32947TIP3 H253465 4.932 10.576 2.617 -0.1792 1.1736 -0.4940 +32948TIP3 OH253466 4.369 3.728 0.780 0.2122 0.1222 -0.3094 +32948TIP3 H153467 4.455 3.771 0.781 0.5944 -0.6190 1.5959 +32948TIP3 H253468 4.349 3.711 0.872 -0.2222 -3.1694 -0.9010 +32949TIP3 OH253469 11.445 1.415 21.449 -0.2275 -0.1911 -0.8084 +32949TIP3 H153470 11.476 1.442 21.362 0.2201 -0.6496 -0.7942 +32949TIP3 H253471 11.501 1.341 21.473 2.2092 2.1599 1.4542 +32950TIP3 OH253472 4.074 8.949 20.556 -0.0681 -0.0609 -0.4040 +32950TIP3 H153473 4.082 8.975 20.648 1.2073 1.4484 -0.8926 +32950TIP3 H253474 4.140 9.001 20.511 -0.3950 -1.0729 -2.1343 +32951TIP3 OH253475 4.056 7.916 19.832 0.4763 -0.0464 -0.5500 +32951TIP3 H153476 3.975 7.905 19.783 -0.3759 0.3744 0.7187 +32951TIP3 H253477 4.070 7.832 19.874 0.9450 -0.2517 -1.0983 +32952TIP3 OH253478 8.910 0.362 21.201 0.0976 0.0374 -0.2908 +32952TIP3 H153479 8.895 0.454 21.222 -1.4175 -0.2406 -0.0150 +32952TIP3 H253480 8.843 0.315 21.251 -0.0606 -1.0966 -1.5090 +32953TIP3 OH253481 7.673 2.420 3.111 -0.6214 0.1038 0.1704 +32953TIP3 H153482 7.656 2.417 3.016 0.0941 -0.6205 0.0596 +32953TIP3 H253483 7.732 2.346 3.127 1.8381 2.0581 0.6597 +32954TIP3 OH253484 6.643 10.980 19.522 -0.2307 -0.3006 0.3214 +32954TIP3 H153485 6.707 11.019 19.581 1.6608 -0.2441 -1.6313 +32954TIP3 H253486 6.680 10.895 19.498 -1.9840 -1.2569 0.8159 +32955TIP3 OH253487 7.295 4.447 0.458 0.0825 0.4375 -0.0096 +32955TIP3 H153488 7.335 4.470 0.374 1.5529 1.7851 0.9939 +32955TIP3 H253489 7.230 4.516 0.473 -0.7562 -0.2501 -0.3823 +32956TIP3 OH253490 3.823 11.034 22.285 0.3173 0.2165 -0.4929 +32956TIP3 H153491 3.742 10.983 22.293 0.4048 0.2258 0.5255 +32956TIP3 H253492 3.803 11.118 22.326 0.1825 1.0307 -2.1317 +32957TIP3 OH253493 3.940 7.079 3.233 0.4435 0.1977 0.2362 +32957TIP3 H153494 3.868 7.087 3.295 0.3923 -0.3071 0.2432 +32957TIP3 H253495 4.016 7.058 3.287 0.2546 -0.9884 0.0691 +32958TIP3 OH253496 9.584 8.314 2.734 0.4840 -0.3979 0.2652 +32958TIP3 H153497 9.615 8.386 2.788 -0.3982 -0.7360 1.2572 +32958TIP3 H253498 9.614 8.235 2.778 0.5875 -0.6625 -0.2692 +32959TIP3 OH253499 2.101 9.120 20.180 0.5068 0.4301 0.5863 +32959TIP3 H153500 2.034 9.110 20.247 2.2048 0.3434 2.3614 +32959TIP3 H253501 2.142 9.204 20.198 0.7705 0.5743 -0.5802 +32960TIP3 OH253502 3.249 5.577 3.886 -0.1485 0.3171 -0.3093 +32960TIP3 H153503 3.236 5.644 3.953 -0.5063 1.6571 -1.6697 +32960TIP3 H253504 3.162 5.566 3.846 0.1912 0.0250 -0.9823 +32961TIP3 OH253505 1.888 10.412 2.986 0.4528 -0.5875 0.4519 +32961TIP3 H153506 1.934 10.340 2.942 1.5353 0.5754 -0.3780 +32961TIP3 H253507 1.826 10.444 2.922 0.2804 -0.4952 0.6643 +32962TIP3 OH253508 6.921 11.527 21.508 0.3031 0.0212 -0.0362 +32962TIP3 H153509 6.893 11.448 21.462 0.4617 0.3222 -0.6693 +32962TIP3 H253510 6.854 11.542 21.575 -0.9781 0.6276 -1.3941 +32963TIP3 OH253511 10.210 9.246 2.832 0.0581 0.0752 0.5082 +32963TIP3 H153512 10.146 9.287 2.890 -0.0864 -1.6514 1.6250 +32963TIP3 H253513 10.193 9.285 2.746 -1.9009 0.3072 0.9572 +32964TIP3 OH253514 5.760 0.067 2.754 -0.3112 0.6382 0.1102 +32964TIP3 H153515 5.723 -0.000 2.697 1.2379 0.6740 -0.9891 +32964TIP3 H253516 5.690 0.131 2.764 -1.3174 -0.4069 -0.0077 +32965TIP3 OH253517 8.451 2.246 22.509 -0.2490 0.6171 -0.3417 +32965TIP3 H153518 8.391 2.289 22.570 0.4923 -0.5530 1.2906 +32965TIP3 H253519 8.395 2.203 22.445 -1.1349 0.0861 0.7678 +32966TIP3 OH253520 9.325 4.153 20.516 0.2660 0.6042 0.3882 +32966TIP3 H153521 9.311 4.066 20.553 -1.5873 0.5665 -0.3284 +32966TIP3 H253522 9.273 4.212 20.570 1.6445 1.3229 0.9771 +32967TIP3 OH253523 2.930 11.530 21.266 0.5799 -1.0984 0.0463 +32967TIP3 H153524 2.888 11.582 21.198 0.9912 -1.7847 -0.7490 +32967TIP3 H253525 3.009 11.580 21.289 -0.3883 -0.0336 1.2267 +32968TIP3 OH253526 11.130 9.284 21.358 0.6930 0.1462 0.1066 +32968TIP3 H153527 11.119 9.189 21.354 -0.1022 0.2769 -1.2821 +32968TIP3 H253528 11.220 9.299 21.329 1.5815 -0.2846 2.4048 +32969TIP3 OH253529 2.604 0.870 1.089 -0.1924 -0.0204 -0.0373 +32969TIP3 H153530 2.699 0.871 1.075 -0.5423 0.3281 -2.8982 +32969TIP3 H253531 2.594 0.840 1.179 2.5920 -1.2739 -0.0345 +32970TIP3 OH253532 7.982 6.406 3.452 -0.9243 -0.4779 -0.3425 +32970TIP3 H153533 7.961 6.500 3.456 -2.0597 -0.7311 -0.0674 +32970TIP3 H253534 8.054 6.401 3.389 0.2175 0.7476 0.7945 +32971TIP3 OH253535 3.233 5.715 19.862 0.5240 0.1666 0.0816 +32971TIP3 H153536 3.276 5.645 19.812 0.9829 0.5373 -0.0460 +32971TIP3 H253537 3.227 5.681 19.951 0.2432 -0.2583 -0.0973 +32972TIP3 OH253538 9.711 7.366 22.465 0.3024 0.3708 -0.1004 +32972TIP3 H153539 9.693 7.460 22.464 0.0414 0.3372 0.8793 +32972TIP3 H253540 9.768 7.352 22.389 -1.5072 0.9402 -1.6566 +32973TIP3 OH253541 10.482 3.846 1.541 -0.0470 -0.2848 0.0993 +32973TIP3 H153542 10.540 3.828 1.616 -0.1309 2.4603 0.9254 +32973TIP3 H253543 10.542 3.868 1.470 -0.0316 -0.7210 -0.0292 +32974TIP3 OH253544 1.774 1.888 0.044 0.0566 0.0785 0.7200 +32974TIP3 H153545 1.741 1.908 0.132 -1.2487 3.5399 -0.3732 +32974TIP3 H253546 1.777 1.973 0.000 2.9145 -1.2063 -1.9025 +32975TIP3 OH253547 5.193 11.175 0.475 -0.5559 0.2115 -0.1392 +32975TIP3 H153548 5.250 11.098 0.487 -1.0708 -0.4085 -1.5058 +32975TIP3 H253549 5.161 11.194 0.563 -0.1917 -0.9605 0.2726 +32976TIP3 OH253550 5.883 3.051 0.268 0.0022 0.1633 0.8497 +32976TIP3 H153551 5.885 3.138 0.306 -0.3518 -0.3164 2.0104 +32976TIP3 H253552 5.803 3.011 0.302 -0.4949 -0.1971 -0.6551 +32977TIP3 OH253553 8.573 3.971 20.213 0.2815 0.4820 0.5570 +32977TIP3 H153554 8.617 3.886 20.216 1.1024 0.9203 1.2135 +32977TIP3 H253555 8.565 3.990 20.119 -0.8290 -0.7722 0.3653 +32978TIP3 OH253556 6.533 4.369 3.420 0.3150 -0.1230 -0.3196 +32978TIP3 H153557 6.593 4.380 3.346 0.0661 -1.5526 -0.7676 +32978TIP3 H253558 6.501 4.279 3.411 -1.1969 0.3190 0.4347 +32979TIP3 OH253559 0.452 7.178 18.693 0.2835 -0.0764 0.2569 +32979TIP3 H153560 0.426 7.149 18.606 1.7554 -2.8851 0.6571 +32979TIP3 H253561 0.525 7.238 18.677 -0.7716 1.0603 -0.4703 +32980TIP3 OH253562 9.500 6.200 18.785 0.6796 0.6234 -0.2870 +32980TIP3 H153563 9.481 6.106 18.785 0.7780 0.6017 -0.7290 +32980TIP3 H253564 9.503 6.224 18.693 2.1949 0.7467 -0.2422 +32981TIP3 OH253565 10.378 8.184 1.954 -0.2238 0.4097 -0.0684 +32981TIP3 H153566 10.465 8.167 1.919 -0.6726 -0.3115 -0.8900 +32981TIP3 H253567 10.323 8.115 1.916 -0.5998 -1.0063 2.7770 +32982TIP3 OH253568 3.898 6.192 1.217 -0.1408 -0.2169 -0.4269 +32982TIP3 H153569 3.827 6.224 1.162 -0.6956 1.2423 1.0448 +32982TIP3 H253570 3.901 6.254 1.290 1.3083 -1.4205 0.5930 +32983TIP3 OH253571 6.173 0.013 3.983 -0.2511 -0.4938 -0.3232 +32983TIP3 H153572 6.197 -0.057 4.044 0.2199 0.3711 0.5126 +32983TIP3 H253573 6.230 0.086 4.008 -1.3417 0.4718 -0.5970 +32984TIP3 OH253574 5.183 3.067 3.757 0.1324 0.3867 0.1261 +32984TIP3 H153575 5.237 3.033 3.828 -0.7725 0.0200 0.6559 +32984TIP3 H253576 5.201 3.009 3.683 1.1163 0.8001 0.0181 +32985TIP3 OH253577 2.730 0.207 1.045 -0.2561 0.0872 -0.2718 +32985TIP3 H153578 2.815 0.171 1.070 -0.5065 -0.1513 0.2479 +32985TIP3 H253579 2.733 0.298 1.072 -0.2105 0.0478 -0.1450 +32986TIP3 OH253580 3.294 6.516 3.936 0.0293 0.1014 -0.5209 +32986TIP3 H153581 3.268 6.479 3.852 -0.6372 0.2185 -0.3693 +32986TIP3 H253582 3.259 6.454 4.001 1.4088 -0.5416 -0.3462 +32987TIP3 OH253583 3.236 5.565 3.178 -0.1686 -0.1655 0.0524 +32987TIP3 H153584 3.251 5.588 3.270 -2.5642 -0.9762 0.7161 +32987TIP3 H253585 3.233 5.470 3.178 1.2955 -0.2435 -1.1795 +32988TIP3 OH253586 4.365 3.353 0.831 -0.1443 0.2255 -0.5331 +32988TIP3 H153587 4.400 3.381 0.746 -0.3588 1.0320 -0.3564 +32988TIP3 H253588 4.409 3.410 0.895 -0.6061 0.1814 -0.1744 +32989TIP3 OH253589 0.454 1.832 1.712 -0.6786 0.1505 -0.1937 +32989TIP3 H153590 0.428 1.909 1.762 -0.0821 0.3522 -0.1871 +32989TIP3 H253591 0.416 1.846 1.625 -1.7123 -0.1981 0.1883 +32990TIP3 OH253592 0.159 10.932 19.301 0.5606 0.2275 0.5853 +32990TIP3 H153593 0.162 10.838 19.318 -2.3956 -0.1540 -0.5650 +32990TIP3 H253594 0.160 10.972 19.388 2.1435 -0.7772 1.0801 +32991TIP3 OH253595 8.792 9.160 0.816 0.0031 0.3457 -0.0070 +32991TIP3 H153596 8.843 9.229 0.860 -0.1237 -0.3211 1.2458 +32991TIP3 H253597 8.753 9.110 0.888 -2.1860 0.6449 -0.9329 +32992TIP3 OH253598 9.663 5.569 21.306 -0.3621 -0.6509 0.2593 +32992TIP3 H153599 9.649 5.615 21.389 1.5741 -0.7311 0.6796 +32992TIP3 H253600 9.575 5.547 21.275 -1.1339 -0.7859 2.3885 +32993TIP3 OH253601 5.172 10.044 20.332 -0.3233 0.2888 -0.2700 +32993TIP3 H153602 5.156 10.138 20.322 0.2065 0.4138 -0.0129 +32993TIP3 H253603 5.183 10.011 20.243 -3.4091 -0.0951 -0.6175 +32994TIP3 OH253604 3.936 10.968 19.558 0.5095 -0.3947 -0.3531 +32994TIP3 H153605 3.854 11.011 19.533 0.8438 1.1566 1.0441 +32994TIP3 H253606 3.998 10.993 19.489 -0.0753 -1.3011 -1.2348 +32995TIP3 OH253607 2.041 10.365 2.436 -0.0462 0.2193 0.0215 +32995TIP3 H153608 2.053 10.321 2.520 1.9338 0.6272 0.0024 +32995TIP3 H253609 2.078 10.453 2.449 1.1788 -0.0142 -1.4924 +32996TIP3 OH253610 8.909 8.616 0.780 -0.2297 0.0783 -0.4575 +32996TIP3 H153611 8.919 8.608 0.875 1.0331 -0.8086 -0.6432 +32996TIP3 H253612 8.989 8.660 0.751 -0.2968 -0.2662 -1.1860 +32997TIP3 OH253613 4.556 8.288 20.119 0.0792 -0.3587 -0.4526 +32997TIP3 H153614 4.554 8.265 20.026 1.1804 -0.0412 -0.5695 +32997TIP3 H253615 4.469 8.326 20.136 0.3783 1.0267 -1.7528 +32998TIP3 OH253616 7.403 1.276 21.764 0.0488 -0.1284 0.2910 +32998TIP3 H153617 7.403 1.342 21.833 -1.0766 1.2070 -0.9090 +32998TIP3 H253618 7.451 1.202 21.801 1.1434 1.2596 1.7766 +32999TIP3 OH253619 2.631 7.563 0.307 0.3507 -0.4506 -0.5924 +32999TIP3 H153620 2.597 7.527 0.389 -1.7585 -1.8797 -1.9823 +32999TIP3 H253621 2.553 7.593 0.261 1.4201 -0.2002 -2.3155 +33000TIP3 OH253622 2.711 5.512 19.479 0.1320 0.0492 0.1118 +33000TIP3 H153623 2.752 5.466 19.406 -0.1535 -0.7268 0.4217 +33000TIP3 H253624 2.783 5.557 19.523 0.6166 -1.0118 0.4485 +33001TIP3 OH253625 7.726 0.581 1.999 -0.3962 0.0324 0.3623 +33001TIP3 H153626 7.779 0.585 1.919 -0.4149 -0.7090 0.3039 +33001TIP3 H253627 7.639 0.554 1.967 -0.5930 0.4403 0.5516 +33002TIP3 OH253628 3.530 4.026 3.165 -0.2399 0.0182 0.2864 +33002TIP3 H153629 3.551 4.024 3.072 1.6342 -1.3153 0.6837 +33002TIP3 H253630 3.583 4.098 3.200 -0.3098 -0.0081 0.4483 +33003TIP3 OH253631 0.095 3.670 21.096 -0.1762 -0.6291 0.5538 +33003TIP3 H153632 0.119 3.758 21.067 -0.5115 -0.7888 -0.2388 +33003TIP3 H253633 0.024 3.685 21.158 1.0677 -0.2359 1.9269 +33004TIP3 OH253634 0.466 2.252 2.834 0.6107 -0.0273 -0.4803 +33004TIP3 H153635 0.540 2.226 2.779 0.0965 -0.2927 -1.0596 +33004TIP3 H253636 0.397 2.190 2.812 0.4895 -0.3296 0.6979 +33005TIP3 OH253637 10.535 6.651 21.331 -0.0426 -0.3360 -0.3298 +33005TIP3 H153638 10.527 6.743 21.303 1.0604 -0.2871 -0.5509 +33005TIP3 H253639 10.459 6.608 21.292 -1.0104 0.6213 0.4257 +33006TIP3 OH253640 11.389 2.494 3.271 -0.0766 0.1677 -0.3444 +33006TIP3 H153641 11.325 2.469 3.204 -0.0022 1.3607 -0.8951 +33006TIP3 H253642 11.347 2.567 3.317 0.2285 -0.0956 0.3637 +33007TIP3 OH253643 5.056 10.674 19.082 -0.5949 -0.2175 0.1392 +33007TIP3 H153644 5.051 10.597 19.139 -1.0945 -0.4064 -0.1534 +33007TIP3 H253645 5.011 10.647 19.002 -1.9490 0.8088 0.5180 +33008TIP3 OH253646 7.035 11.042 19.546 0.0599 0.8631 -0.7272 +33008TIP3 H153647 7.106 10.991 19.507 0.8009 1.5920 -0.3477 +33008TIP3 H253648 7.008 10.992 19.622 0.5537 0.8637 -0.5505 +33009TIP3 OH253649 5.304 4.242 0.217 -0.1991 -0.4190 0.0003 +33009TIP3 H153650 5.376 4.200 0.265 1.2236 -0.0906 -1.7496 +33009TIP3 H253651 5.329 4.236 0.125 -1.9536 0.6047 -0.5972 +33010TIP3 OH253652 10.554 11.299 1.230 0.0453 -0.9775 -0.1769 +33010TIP3 H153653 10.505 11.364 1.281 0.0293 0.8165 -2.3245 +33010TIP3 H253654 10.646 11.321 1.247 0.0517 0.4991 -1.8418 +33011TIP3 OH253655 4.293 5.824 18.565 0.2272 0.3923 -0.0453 +33011TIP3 H153656 4.258 5.826 18.476 0.4213 0.2914 -0.1252 +33011TIP3 H253657 4.259 5.904 18.606 -0.3308 0.1439 -0.0270 +33012TIP3 OH253658 0.157 2.339 20.772 -0.0363 -0.2215 -0.8179 +33012TIP3 H153659 0.090 2.360 20.707 -0.8100 0.7482 0.2553 +33012TIP3 H253660 0.165 2.243 20.768 -2.5569 -0.5149 0.0442 +33013TIP3 OH253661 1.026 0.113 3.215 0.1874 -0.5063 0.4858 +33013TIP3 H153662 0.990 0.168 3.284 0.5879 -1.3327 1.3870 +33013TIP3 H253663 1.107 0.156 3.188 0.6753 -0.8098 1.4246 +33014TIP3 OH253664 9.612 11.238 3.113 0.2475 -0.6682 -0.8483 +33014TIP3 H153665 9.706 11.254 3.115 0.2454 -0.5851 -1.2849 +33014TIP3 H253666 9.595 11.183 3.190 0.3039 1.0767 0.4749 +33015TIP3 OH253667 11.306 11.119 0.352 0.1156 0.1971 -0.4256 +33015TIP3 H153668 11.364 11.060 0.303 -1.8702 -0.2357 -2.3852 +33015TIP3 H253669 11.220 11.077 0.348 -0.5930 1.3462 1.4867 +33016TIP3 OH253670 8.210 7.277 1.065 0.3149 0.1322 0.5603 +33016TIP3 H153671 8.300 7.307 1.073 0.0492 0.7611 1.3753 +33016TIP3 H253672 8.206 7.232 0.981 0.7570 2.3109 -0.6921 +33017TIP3 OH253673 8.642 9.790 0.619 0.3944 0.1656 -0.1034 +33017TIP3 H153674 8.657 9.885 0.619 -0.1443 0.2535 -0.4652 +33017TIP3 H253675 8.573 9.776 0.683 -1.5417 0.3691 -2.0486 +33018TIP3 OH253676 7.089 10.471 18.639 -0.0002 0.5059 -0.0202 +33018TIP3 H153677 7.076 10.460 18.545 -0.3616 1.1977 -0.0542 +33018TIP3 H253678 7.135 10.392 18.666 1.5994 1.0157 -1.0815 +33019TIP3 OH253679 6.808 2.285 2.892 -0.1326 0.5686 -0.0781 +33019TIP3 H153680 6.751 2.327 2.828 0.3234 -1.0583 -1.6488 +33019TIP3 H253681 6.881 2.251 2.840 0.0061 -1.2684 1.2264 +33020TIP3 OH253682 0.107 5.920 22.006 -0.2400 0.7487 0.1920 +33020TIP3 H153683 0.122 6.013 21.991 -1.6720 1.0096 0.2336 +33020TIP3 H253684 0.191 5.886 22.036 0.2889 2.0301 0.2073 +33021TIP3 OH253685 11.169 11.196 3.994 1.0523 0.1377 -0.0013 +33021TIP3 H153686 11.235 11.157 3.937 0.2510 -1.5057 0.1098 +33021TIP3 H253687 11.086 11.175 3.951 0.5752 2.3356 -0.2486 +33022TIP3 OH253688 6.517 1.464 2.442 0.1924 -0.1142 -0.6023 +33022TIP3 H153689 6.477 1.377 2.439 -1.9733 0.6329 2.2233 +33022TIP3 H253690 6.444 1.524 2.453 1.8311 1.6157 2.0872 +33023TIP3 OH253691 7.769 1.156 21.061 -0.3791 -0.6887 -0.1551 +33023TIP3 H153692 7.758 1.173 21.155 -0.1636 -0.6128 -0.1427 +33023TIP3 H253693 7.736 1.234 21.018 0.7577 -0.1550 -0.0945 +33024TIP3 OH253694 4.419 6.693 19.577 0.2281 -0.1326 -0.0786 +33024TIP3 H153695 4.345 6.632 19.570 0.5748 -0.6055 0.3101 +33024TIP3 H253696 4.399 6.745 19.655 0.1221 -0.0047 -0.1917 +33025TIP3 OH253697 4.066 2.302 4.036 -0.1551 0.5875 0.0792 +33025TIP3 H153698 4.079 2.365 4.107 -1.6661 0.0043 0.9031 +33025TIP3 H253699 3.977 2.318 4.005 -0.7260 -1.4083 0.5908 +33026TIP3 OH253700 0.318 4.613 0.855 -0.2962 -0.4716 0.2989 +33026TIP3 H153701 0.254 4.543 0.870 -0.0599 -0.5027 1.2551 +33026TIP3 H253702 0.295 4.680 0.919 -0.6850 0.4590 -0.7930 +33027TIP3 OH253703 2.596 7.919 3.394 -0.6460 0.1305 0.1384 +33027TIP3 H153704 2.599 7.973 3.315 1.2173 0.5066 0.4162 +33027TIP3 H253705 2.564 7.834 3.364 -2.3037 0.9383 -0.5477 +33028TIP3 OH253706 2.277 7.286 2.525 -0.4470 -0.2061 -0.0463 +33028TIP3 H153707 2.246 7.257 2.611 0.3531 2.3389 1.1884 +33028TIP3 H253708 2.210 7.346 2.495 0.5704 1.0305 0.0927 +33029TIP3 OH253709 7.185 11.370 3.379 0.3296 -0.0763 0.9551 +33029TIP3 H153710 7.145 11.444 3.425 1.0102 1.4235 -0.7515 +33029TIP3 H253711 7.111 11.313 3.357 -0.0347 -0.8161 3.6754 +33030TIP3 OH253712 4.870 7.882 1.510 -0.0314 -0.1027 0.2642 +33030TIP3 H153713 4.921 7.804 1.488 -0.1567 -0.2610 0.5279 +33030TIP3 H253714 4.848 7.921 1.426 -2.2788 -1.8223 -0.0231 +33031TIP3 OH253715 11.439 2.066 19.121 0.5199 0.1584 0.0612 +33031TIP3 H153716 11.527 2.043 19.093 -0.2161 -0.5937 -1.8546 +33031TIP3 H253717 11.409 2.131 19.057 -0.8732 -0.8205 -0.3363 +33032TIP3 OH253718 7.933 4.512 3.081 0.0102 -0.3526 -0.8495 +33032TIP3 H153719 7.931 4.449 3.009 1.2329 1.5713 -2.6713 +33032TIP3 H253720 8.025 4.533 3.092 -0.3233 0.7135 0.0843 +33033TIP3 OH253721 4.653 11.291 2.821 -0.5035 0.6498 -0.2502 +33033TIP3 H153722 4.559 11.273 2.828 -0.8463 1.9592 -1.1397 +33033TIP3 H253723 4.678 11.254 2.736 -0.5754 1.6900 -0.7381 +33034TIP3 OH253724 1.970 8.089 21.065 0.2620 -0.3662 -0.0701 +33034TIP3 H153725 1.966 8.052 20.976 -1.5001 0.2438 -0.2778 +33034TIP3 H253726 1.890 8.142 21.073 1.3456 1.1678 1.2011 +33035TIP3 OH253727 0.603 9.882 22.534 0.1090 -0.1421 -0.5127 +33035TIP3 H153728 0.644 9.969 22.540 0.4836 -0.1325 -2.5918 +33035TIP3 H253729 0.547 9.887 22.456 -0.5628 -1.5021 -0.1435 +33036TIP3 OH253730 7.678 7.453 20.302 0.3357 0.0312 -0.3375 +33036TIP3 H153731 7.734 7.493 20.236 -0.5482 -0.6704 -1.5549 +33036TIP3 H253732 7.673 7.361 20.277 -1.7372 0.1547 -0.5791 +33037TIP3 OH253733 2.078 4.926 2.670 0.6334 0.7652 0.0294 +33037TIP3 H153734 2.034 4.854 2.626 1.6091 -0.6214 1.2573 +33037TIP3 H253735 2.049 5.004 2.622 -0.7867 -0.3686 -1.0505 +33038TIP3 OH253736 9.425 11.534 3.677 0.4809 0.1547 -0.2476 +33038TIP3 H153737 9.499 11.479 3.651 0.6995 1.3170 -2.3036 +33038TIP3 H253738 9.443 11.557 3.769 0.3444 -3.1510 0.7401 +33039TIP3 OH253739 1.246 4.657 0.531 0.7567 0.5252 0.3901 +33039TIP3 H153740 1.291 4.603 0.467 2.0880 2.1633 -0.1096 +33039TIP3 H253741 1.316 4.705 0.576 -0.3298 1.3423 1.2722 +33040TIP3 OH253742 0.845 11.008 20.711 0.2140 0.1143 -0.1718 +33040TIP3 H153743 0.866 10.963 20.630 2.1114 -1.1194 0.9120 +33040TIP3 H253744 0.759 10.975 20.736 -0.0260 -0.1079 -1.2612 +33041TIP3 OH253745 0.141 0.905 18.674 -0.6892 -0.1591 -0.0759 +33041TIP3 H153746 0.102 0.993 18.674 0.5522 0.4358 1.7035 +33041TIP3 H253747 0.212 0.911 18.610 0.4668 0.6736 1.2481 +33042TIP3 OH253748 9.242 2.091 19.177 0.0558 0.0005 0.2738 +33042TIP3 H153749 9.214 2.179 19.153 0.4562 -0.0949 -0.5864 +33042TIP3 H253750 9.231 2.040 19.097 -2.5143 -1.3533 1.3522 +33043TIP3 OH253751 3.293 2.848 19.169 0.8672 1.1383 0.0828 +33043TIP3 H153752 3.221 2.891 19.124 0.4919 0.3077 -0.1203 +33043TIP3 H253753 3.368 2.857 19.110 0.9465 2.0193 0.3063 +33044TIP3 OH253754 9.054 6.056 21.569 0.6320 -0.3011 -0.2074 +33044TIP3 H153755 9.047 5.961 21.576 0.8122 -0.2771 0.3631 +33044TIP3 H253756 9.101 6.083 21.649 -0.8882 0.4238 0.4840 +33045TIP3 OH253757 3.161 1.382 22.138 0.3268 -0.1208 0.1077 +33045TIP3 H153758 3.112 1.323 22.081 0.5625 0.4836 -0.7301 +33045TIP3 H253759 3.237 1.332 22.166 0.0476 -0.5254 0.1528 +33046TIP3 OH253760 7.230 10.398 2.239 0.4028 -0.0847 -0.1934 +33046TIP3 H153761 7.236 10.466 2.306 0.3624 0.7876 -1.0472 +33046TIP3 H253762 7.320 10.383 2.211 0.7330 -2.1551 1.6473 +33047TIP3 OH253763 7.513 1.129 3.474 0.1329 -0.2613 0.0248 +33047TIP3 H153764 7.562 1.052 3.504 -0.6890 -0.2157 1.5719 +33047TIP3 H253765 7.446 1.094 3.415 -0.5039 -0.8139 1.0433 +33048TIP3 OH253766 10.384 0.953 22.326 -0.6475 0.3410 0.3645 +33048TIP3 H153767 10.433 0.979 22.248 0.1292 1.6730 1.2460 +33048TIP3 H253768 10.433 0.878 22.360 -0.9614 -0.2152 -0.3869 +33049TIP3 OH253769 11.006 2.203 3.959 0.4424 0.1280 0.5515 +33049TIP3 H153770 11.098 2.221 3.978 1.4999 -2.3245 -1.6296 +33049TIP3 H253771 11.007 2.119 3.913 -2.5155 1.5360 -2.5529 +33050TIP3 OH253772 11.284 6.702 21.874 -0.4491 0.0096 -0.4991 +33050TIP3 H153773 11.232 6.646 21.931 0.5907 -0.8542 -0.3714 +33050TIP3 H253774 11.240 6.787 21.876 -1.8332 -0.6944 -0.3926 +33051TIP3 OH253775 7.622 10.510 19.303 -0.3406 -0.3234 0.1320 +33051TIP3 H153776 7.576 10.544 19.380 0.6888 2.2984 -0.3054 +33051TIP3 H253777 7.692 10.456 19.339 -1.0225 -0.6686 0.9597 +33052TIP3 OH253778 9.663 6.838 1.618 0.4008 -0.4495 -0.0785 +33052TIP3 H153779 9.666 6.896 1.542 2.2987 -0.6009 -0.1467 +33052TIP3 H253780 9.672 6.750 1.583 0.7359 -0.5593 0.2691 +33053TIP3 OH253781 3.219 10.856 2.702 -0.4493 -0.6651 0.1354 +33053TIP3 H153782 3.243 10.844 2.794 -0.7971 0.1727 0.3448 +33053TIP3 H253783 3.151 10.923 2.704 -0.3744 -0.5571 -0.7484 +33054TIP3 OH253784 5.429 9.069 2.627 0.2698 0.1917 0.3412 +33054TIP3 H153785 5.375 9.054 2.549 0.5403 1.1938 -0.0532 +33054TIP3 H253786 5.467 9.156 2.614 -0.1077 0.6114 1.8560 +33055TIP3 OH253787 4.894 2.293 21.451 -0.4617 0.2240 -0.0886 +33055TIP3 H153788 4.942 2.290 21.533 0.9578 1.0041 -0.8487 +33055TIP3 H253789 4.920 2.376 21.411 0.5910 -1.0722 -2.2908 +33056TIP3 OH253790 10.304 7.450 2.170 -0.0534 -0.0689 0.1820 +33056TIP3 H153791 10.245 7.397 2.223 -0.5399 -0.5381 -0.8082 +33056TIP3 H253792 10.302 7.537 2.211 1.4013 -0.9532 2.3274 +33057TIP3 OH253793 0.170 6.165 1.583 0.9691 0.2996 -0.3036 +33057TIP3 H153794 0.171 6.088 1.525 -0.2959 0.8224 -1.0639 +33057TIP3 H253795 0.234 6.145 1.651 0.4675 -1.5490 -0.3286 +33058TIP3 OH253796 7.379 7.877 20.446 -0.0475 0.3558 -0.6842 +33058TIP3 H153797 7.387 7.969 20.470 -2.7010 1.0935 -2.3154 +33058TIP3 H253798 7.337 7.836 20.522 -1.9857 1.2461 -1.2156 +33059TIP3 OH253799 10.226 3.056 19.524 -0.1902 -0.2418 0.2013 +33059TIP3 H153800 10.134 3.041 19.502 -0.0339 0.1416 -0.7253 +33059TIP3 H253801 10.251 3.134 19.476 0.4410 0.0626 0.9890 +33060TIP3 OH253802 8.881 9.152 3.385 -0.2553 0.4023 0.2025 +33060TIP3 H153803 8.796 9.120 3.415 -0.6626 1.0994 -0.1920 +33060TIP3 H253804 8.938 9.145 3.462 -0.1703 -1.7221 0.0106 +33061TIP3 OH253805 11.335 8.442 21.944 -0.2169 -0.3762 0.1876 +33061TIP3 H153806 11.273 8.392 21.891 0.0309 0.5971 -1.0854 +33061TIP3 H253807 11.317 8.416 22.034 -0.6573 -2.0944 -0.3530 +33062TIP3 OH253808 1.094 7.674 21.805 0.2417 -0.0644 0.3158 +33062TIP3 H153809 1.140 7.727 21.870 0.1917 -0.1913 0.4570 +33062TIP3 H253810 1.112 7.716 21.721 -0.4216 0.6061 0.5070 +33063TIP3 OH253811 9.247 0.509 21.084 -0.4347 0.3023 -0.0760 +33063TIP3 H153812 9.326 0.562 21.095 0.1766 -0.5811 -0.1229 +33063TIP3 H253813 9.175 0.568 21.106 0.1763 1.3706 -0.8450 +33064TIP3 OH253814 11.398 0.257 0.789 0.6683 0.3827 0.2290 +33064TIP3 H153815 11.452 0.201 0.845 -0.9409 0.0630 1.5725 +33064TIP3 H253816 11.422 0.346 0.815 0.8984 0.2583 0.4547 +33065TIP3 OH253817 0.308 0.509 20.149 -0.0719 0.6138 -0.6204 +33065TIP3 H153818 0.250 0.435 20.166 -0.2529 0.8958 0.0113 +33065TIP3 H253819 0.331 0.500 20.057 -0.5300 0.0828 -0.6903 +33066TIP3 OH253820 10.584 3.509 3.201 0.0788 -0.0191 -0.0625 +33066TIP3 H153821 10.596 3.422 3.239 -0.8860 0.3170 1.0977 +33066TIP3 H253822 10.537 3.494 3.119 -0.4573 -0.5772 0.3397 +33067TIP3 OH253823 2.710 3.349 20.762 0.1888 0.6100 0.2971 +33067TIP3 H153824 2.632 3.367 20.814 -0.3578 2.2422 -0.9895 +33067TIP3 H253825 2.686 3.375 20.673 2.1800 1.1175 -0.1458 +33068TIP3 OH253826 10.033 9.957 3.355 -0.1180 -0.3415 -0.0650 +33068TIP3 H153827 9.954 9.947 3.302 -1.0463 2.1140 0.7583 +33068TIP3 H253828 10.001 9.971 3.444 1.3968 -4.5051 1.3990 +33069TIP3 OH253829 9.143 9.526 22.076 -0.2203 -0.1912 1.1486 +33069TIP3 H153830 9.137 9.598 22.139 0.8624 0.4034 0.6246 +33069TIP3 H253831 9.200 9.561 22.007 0.1474 -1.4870 0.7764 +33070TIP3 OH253832 1.216 10.273 2.811 0.2482 -0.1397 0.3455 +33070TIP3 H153833 1.137 10.322 2.789 -1.1581 -2.3361 0.1813 +33070TIP3 H253834 1.235 10.299 2.901 -1.7121 -0.8045 1.0165 +33071TIP3 OH253835 8.989 0.107 19.047 0.0387 -0.1243 0.1548 +33071TIP3 H153836 9.051 0.112 18.975 -1.0526 -1.4932 -0.9394 +33071TIP3 H253837 8.943 0.023 19.034 -2.1645 0.9072 0.7759 +33072TIP3 OH253838 0.787 11.423 19.887 0.1375 0.1463 0.2998 +33072TIP3 H153839 0.794 11.460 19.976 0.5364 0.1391 0.2728 +33072TIP3 H253840 0.747 11.493 19.836 -1.1860 -0.2592 0.7289 +33073TIP3 OH253841 1.217 6.567 22.096 -0.3473 -0.1126 -0.0344 +33073TIP3 H153842 1.143 6.516 22.128 -0.1153 0.9701 2.4662 +33073TIP3 H253843 1.177 6.631 22.036 -1.8187 1.5878 2.5666 +33074TIP3 OH253844 10.690 7.446 0.982 0.0084 0.6521 -0.0751 +33074TIP3 H153845 10.772 7.467 1.026 0.5851 0.1960 -0.9143 +33074TIP3 H253846 10.653 7.373 1.033 0.4678 0.4026 -0.0935 +33075TIP3 OH253847 0.909 6.647 0.463 -0.6576 0.4623 -0.7101 +33075TIP3 H153848 0.942 6.698 0.537 1.3029 0.1943 -1.3471 +33075TIP3 H253849 0.859 6.576 0.504 2.0289 -0.8563 0.5427 +33076TIP3 OH253850 9.065 6.348 2.347 -0.0550 0.2634 0.1327 +33076TIP3 H153851 8.981 6.393 2.350 0.5542 1.4296 0.9699 +33076TIP3 H253852 9.126 6.413 2.313 0.4997 -0.5905 -0.5507 +33077TIP3 OH253853 8.172 10.433 2.904 -0.0498 -0.1523 -0.0503 +33077TIP3 H153854 8.162 10.513 2.955 -0.8271 1.1696 -2.1568 +33077TIP3 H253855 8.175 10.463 2.813 0.8149 -2.4358 -0.8307 +33078TIP3 OH253856 5.971 10.150 21.360 0.1892 0.5745 -0.1808 +33078TIP3 H153857 5.899 10.196 21.402 0.2825 -0.4790 1.1952 +33078TIP3 H253858 5.951 10.156 21.266 -1.1482 1.1606 0.1126 +33079TIP3 OH253859 4.313 10.392 0.286 -0.0270 -0.5806 0.5888 +33079TIP3 H153860 4.255 10.453 0.332 0.4958 0.1291 0.3240 +33079TIP3 H253861 4.345 10.442 0.211 -1.2289 -1.8621 -0.8358 +33080TIP3 OH253862 9.394 3.997 22.444 0.3357 -0.2810 0.1802 +33080TIP3 H153863 9.341 4.069 22.478 1.4708 0.1557 1.1228 +33080TIP3 H253864 9.484 4.020 22.471 0.7191 -2.0523 0.5048 +33081TIP3 OH253865 8.433 7.398 3.163 -0.5135 -0.6800 0.2637 +33081TIP3 H153866 8.458 7.359 3.079 0.1668 -0.1491 0.2076 +33081TIP3 H253867 8.473 7.342 3.229 -0.4609 -0.7023 0.2127 +33082TIP3 OH253868 6.561 6.885 0.460 -0.5638 -0.3569 0.0649 +33082TIP3 H153869 6.501 6.959 0.459 1.0349 1.0002 0.5822 +33082TIP3 H253870 6.621 6.903 0.532 4.2971 1.6063 -3.8811 +33083TIP3 OH253871 4.615 11.464 3.465 0.3144 0.1046 0.6898 +33083TIP3 H153872 4.684 11.528 3.447 -0.6185 1.7269 2.5084 +33083TIP3 H253873 4.534 11.508 3.438 -0.1838 -1.1404 0.0771 +33084TIP3 OH253874 7.672 11.066 20.629 -0.5812 -0.4268 0.2774 +33084TIP3 H153875 7.702 11.022 20.549 -2.2871 -0.6224 -0.2850 +33084TIP3 H253876 7.691 11.004 20.699 -0.6752 -0.9955 -0.1972 +33085TIP3 OH253877 9.922 11.193 20.218 0.1995 -0.0123 0.1520 +33085TIP3 H153878 9.947 11.269 20.270 -1.2770 1.2421 -0.8821 +33085TIP3 H253879 9.975 11.199 20.138 -0.1141 0.0911 -0.0514 +33086TIP3 OH253880 3.847 11.138 2.932 0.0449 0.2919 -0.1751 +33086TIP3 H153881 3.825 11.208 2.871 0.0826 0.5674 0.1268 +33086TIP3 H253882 3.880 11.067 2.876 -0.5333 0.2986 -0.5296 +33087TIP3 OH253883 10.003 9.458 1.763 -0.3120 -0.1046 0.1151 +33087TIP3 H153884 10.092 9.462 1.797 0.5382 -1.8585 -1.7686 +33087TIP3 H253885 9.967 9.545 1.783 1.3864 0.2703 1.9171 +33088TIP3 OH253886 6.922 4.830 0.700 -0.0594 0.0766 -0.0002 +33088TIP3 H153887 6.864 4.854 0.627 0.1031 2.0638 0.4581 +33088TIP3 H253888 6.865 4.783 0.760 -0.5176 -0.4386 -0.8143 +33089TIP3 OH253889 7.350 8.107 2.585 0.2978 0.1467 0.4654 +33089TIP3 H153890 7.320 8.181 2.639 2.1838 2.5077 -1.5000 +33089TIP3 H253891 7.433 8.081 2.624 0.0087 -0.4740 0.6879 +33090TIP3 OH253892 8.885 4.376 2.420 0.2629 0.0228 0.1303 +33090TIP3 H153893 8.855 4.295 2.381 1.1336 -1.0155 1.5316 +33090TIP3 H253894 8.866 4.366 2.513 -0.7703 1.9626 0.1868 +33091TIP3 OH253895 7.852 4.916 20.802 -0.0834 -0.3070 0.0399 +33091TIP3 H153896 7.909 4.880 20.870 0.0668 0.2991 0.2408 +33091TIP3 H253897 7.822 4.840 20.753 -1.7152 -0.9348 1.9354 +33092TIP3 OH253898 2.057 5.270 1.470 0.3623 -0.2777 0.5129 +33092TIP3 H153899 2.002 5.333 1.517 -1.6520 -1.0966 -0.5894 +33092TIP3 H253900 2.147 5.295 1.491 -0.4058 1.7882 1.5935 +33093TIP3 OH253901 4.244 8.154 21.196 -0.0057 -0.1310 0.3614 +33093TIP3 H153902 4.221 8.234 21.148 1.1362 3.0538 4.5012 +33093TIP3 H253903 4.166 8.135 21.248 -0.0916 -1.5138 -0.2365 +33094TIP3 OH253904 1.346 4.715 2.527 -0.1583 0.0692 0.5608 +33094TIP3 H153905 1.319 4.726 2.435 1.0320 0.3965 0.2265 +33094TIP3 H253906 1.431 4.671 2.521 0.9109 1.8910 1.3994 +33095TIP3 OH253907 5.316 1.604 2.212 -0.8676 0.7439 0.0163 +33095TIP3 H153908 5.335 1.694 2.239 -3.3835 1.6350 -0.8802 +33095TIP3 H253909 5.385 1.583 2.149 -0.0630 1.9112 0.4669 +33096TIP3 OH253910 0.349 9.305 19.490 -0.1330 0.5631 -0.1781 +33096TIP3 H153911 0.276 9.343 19.442 0.3028 2.3983 0.5042 +33096TIP3 H253912 0.413 9.282 19.423 -1.2115 -0.8428 -0.7616 +33097TIP3 OH253913 0.497 10.916 20.954 -0.1967 -0.2036 0.0062 +33097TIP3 H153914 0.411 10.877 20.966 -0.1590 -0.1566 0.4522 +33097TIP3 H253915 0.496 10.951 20.865 -1.5221 1.9688 0.8063 +33098TIP3 OH253916 2.292 11.480 2.255 -0.4750 0.1217 -0.3496 +33098TIP3 H153917 2.212 11.532 2.241 -1.3776 -1.3712 -1.0485 +33098TIP3 H253918 2.319 11.455 2.167 0.2205 -0.2116 -0.0480 +33099TIP3 OH253919 6.460 9.467 0.778 -0.1593 -0.0669 -0.1687 +33099TIP3 H153920 6.532 9.407 0.796 -0.6510 -0.4385 0.5632 +33099TIP3 H253921 6.495 9.553 0.800 1.0515 0.1645 -2.5821 +33100TIP3 OH253922 8.428 7.983 4.521 -0.3274 -0.0851 0.5938 +33100TIP3 H153923 8.511 8.012 4.481 -0.4637 2.2240 1.8100 +33100TIP3 H253924 8.454 7.917 4.585 0.1430 -1.9782 -1.4087 +33101TIP3 OH253925 8.830 2.016 20.313 -0.1359 0.2133 -0.4112 +33101TIP3 H153926 8.852 1.943 20.372 -1.2298 0.1910 -0.0009 +33101TIP3 H253927 8.897 2.081 20.329 1.8072 -1.2859 -1.9082 +33102TIP3 OH253928 11.330 9.506 -0.010 -0.4542 -0.2655 0.5170 +33102TIP3 H153929 11.336 9.539 0.079 1.8080 -1.1864 0.7805 +33102TIP3 H253930 11.336 9.411 -0.001 -0.2679 -0.3729 -0.5915 +33103TIP3 OH253931 8.764 10.236 2.706 0.1074 -0.5862 -0.1424 +33103TIP3 H153932 8.754 10.141 2.700 0.4948 -0.6477 0.1358 +33103TIP3 H253933 8.776 10.265 2.615 1.3060 -0.9668 -0.1292 +33104TIP3 OH253934 10.276 6.140 21.249 -0.0165 -0.1783 0.1993 +33104TIP3 H153935 10.247 6.231 21.243 2.0234 0.6166 1.2604 +33104TIP3 H253936 10.321 6.124 21.166 0.0758 -0.0367 0.2206 +33105TIP3 OH253937 3.267 2.938 0.131 0.1730 0.0360 -0.7378 +33105TIP3 H153938 3.276 2.916 0.038 -0.3804 -0.5686 -0.6530 +33105TIP3 H253939 3.192 2.886 0.161 0.8797 -0.4309 0.2557 +33106TIP3 OH253940 3.327 8.117 1.008 0.0701 -0.1205 0.6073 +33106TIP3 H153941 3.318 8.206 1.043 -0.2281 0.3014 -0.5115 +33106TIP3 H253942 3.241 8.077 1.022 0.1241 -0.1562 0.8596 +33107TIP3 OH253943 5.805 3.755 3.697 0.1151 0.0031 -0.1631 +33107TIP3 H153944 5.886 3.803 3.712 -0.2242 0.3668 0.5811 +33107TIP3 H253945 5.786 3.714 3.781 -1.7326 1.8910 0.4141 +33108TIP3 OH253946 7.161 4.855 2.828 0.0653 0.0440 -0.3455 +33108TIP3 H153947 7.202 4.802 2.759 -1.7765 0.5611 -1.9162 +33108TIP3 H253948 7.170 4.945 2.797 -1.4698 0.2294 -0.3167 +33109TIP3 OH253949 6.052 6.145 2.410 -0.4313 -1.0173 -0.8703 +33109TIP3 H153950 6.002 6.191 2.477 -0.1815 -0.6934 -0.9043 +33109TIP3 H253951 6.013 6.173 2.327 0.1846 -0.2994 -0.9262 +33110TIP3 OH253952 9.106 10.695 21.220 0.3268 -0.3799 -0.0541 +33110TIP3 H153953 9.166 10.755 21.176 -0.5588 1.5350 1.2074 +33110TIP3 H253954 9.020 10.735 21.209 -0.1109 -0.6293 2.0108 +33111TIP3 OH253955 7.414 10.205 21.487 0.1852 0.2813 0.2309 +33111TIP3 H153956 7.426 10.110 21.483 -0.0093 0.2780 -0.4149 +33111TIP3 H253957 7.345 10.223 21.423 0.5280 0.9084 0.0288 +33112TIP3 OH253958 8.746 9.711 19.818 -0.3080 0.1139 0.4353 +33112TIP3 H153959 8.796 9.792 19.824 -1.3132 0.6513 2.3684 +33112TIP3 H253960 8.707 9.713 19.731 1.9126 0.3116 -0.6156 +33113TIP3 OH253961 1.767 4.300 1.904 0.0754 -0.5215 0.3529 +33113TIP3 H153962 1.697 4.260 1.852 -0.4504 0.0380 0.6115 +33113TIP3 H253963 1.843 4.243 1.891 -0.4550 -1.1883 0.1424 +33114TIP3 OH253964 8.732 11.478 22.260 -0.1636 0.4517 -0.2978 +33114TIP3 H153965 8.767 11.428 22.333 2.1651 1.1567 -0.8581 +33114TIP3 H253966 8.648 11.436 22.240 0.0081 -0.8836 1.5774 +33115TIP3 OH253967 7.476 8.375 20.358 0.1057 -0.2149 0.1383 +33115TIP3 H153968 7.530 8.355 20.281 -0.7044 -0.1930 -0.4555 +33115TIP3 H253969 7.526 8.441 20.406 0.1321 0.6050 -0.9758 +33116TIP3 OH253970 0.695 6.581 22.086 0.4835 0.5554 0.5528 +33116TIP3 H153971 0.713 6.603 22.177 1.0769 0.8793 0.3638 +33116TIP3 H253972 0.692 6.665 22.041 1.2851 0.3453 0.0830 +33117TIP3 OH253973 10.758 10.760 20.297 0.2262 -0.1331 0.1525 +33117TIP3 H153974 10.766 10.690 20.363 -0.7110 0.9220 1.4515 +33117TIP3 H253975 10.803 10.835 20.336 -1.5370 0.9292 0.2919 +33118TIP3 OH253976 2.470 3.634 2.169 0.3424 0.0671 -0.3730 +33118TIP3 H153977 2.500 3.555 2.213 0.0838 0.9282 1.4477 +33118TIP3 H253978 2.545 3.693 2.171 0.3760 0.0686 -1.2570 +33119TIP3 OH253979 11.575 0.085 21.299 -0.2157 0.8377 -0.2325 +33119TIP3 H153980 11.562 0.162 21.243 2.7942 1.4363 -0.2452 +33119TIP3 H253981 11.521 0.017 21.258 -1.4867 2.3970 -1.3023 +33120TIP3 OH253982 11.001 0.132 21.128 0.3955 0.2017 -0.4737 +33120TIP3 H153983 11.089 0.165 21.110 0.7945 0.0521 1.0792 +33120TIP3 H253984 10.947 0.211 21.131 0.5363 0.3277 -1.0609 +33121TIP3 OH253985 3.147 2.644 20.802 0.5173 0.0397 -0.2535 +33121TIP3 H153986 3.211 2.601 20.860 0.8627 0.5312 -0.2609 +33121TIP3 H253987 3.189 2.644 20.716 -1.0353 -2.9865 -1.1256 +33122TIP3 OH253988 11.411 4.642 20.002 0.2166 0.6462 0.4362 +33122TIP3 H153989 11.387 4.725 19.960 0.9739 0.7801 0.2481 +33122TIP3 H253990 11.363 4.642 20.085 -0.1220 1.0763 0.2452 +33123TIP3 OH253991 6.415 8.473 20.390 -0.0210 -0.2182 0.0317 +33123TIP3 H153992 6.505 8.443 20.378 -0.6599 -2.3415 0.2266 +33123TIP3 H253993 6.384 8.493 20.302 0.0860 -1.2165 -0.2411 +33124TIP3 OH253994 6.629 2.497 2.728 0.2207 0.2061 0.6756 +33124TIP3 H153995 6.567 2.556 2.770 -1.8326 -0.6173 -1.0059 +33124TIP3 H253996 6.656 2.544 2.648 1.1546 0.2146 0.9867 +33125TIP3 OH253997 0.238 10.589 0.390 0.0487 -0.1948 -0.2906 +33125TIP3 H153998 0.243 10.537 0.470 1.9147 -0.1247 -0.3371 +33125TIP3 H253999 0.295 10.664 0.405 0.5099 -0.2259 -1.7126 +33126TIP3 OH254000 0.173 2.161 20.137 0.2762 0.3650 -0.3539 +33126TIP3 H154001 0.108 2.097 20.110 -0.0592 -0.9168 2.9923 +33126TIP3 H254002 0.254 2.134 20.093 -0.3384 -1.1173 -0.6088 +33127TIP3 OH254003 10.763 0.144 2.559 0.2760 -0.1073 0.7595 +33127TIP3 H154004 10.828 0.122 2.626 0.9171 0.7818 0.4578 +33127TIP3 H254005 10.696 0.193 2.606 0.0739 -0.5861 0.9787 +33128TIP3 OH254006 7.647 9.389 18.894 -0.0520 -0.6248 0.0863 +33128TIP3 H154007 7.690 9.385 18.980 0.3459 0.8890 -0.0027 +33128TIP3 H254008 7.687 9.465 18.852 -1.8138 -0.0097 -0.5668 +33129TIP3 OH254009 2.480 2.570 1.505 0.1015 0.0026 0.4509 +33129TIP3 H154010 2.548 2.614 1.454 -0.1796 0.1464 0.1905 +33129TIP3 H254011 2.525 2.502 1.553 0.3822 -0.0961 0.0509 +33130TIP3 OH254012 8.948 7.083 2.334 -0.0078 0.6710 -0.1347 +33130TIP3 H154013 8.975 7.140 2.262 -0.7995 0.2436 -0.7868 +33130TIP3 H254014 9.030 7.060 2.378 0.2871 2.8957 0.6286 +33131TIP3 OH254015 3.642 3.943 21.976 -1.2618 -0.1766 -0.3751 +33131TIP3 H154016 3.604 3.908 21.895 -1.5150 0.5108 -0.5557 +33131TIP3 H254017 3.569 3.943 22.038 -1.4060 0.5612 -0.5408 +33132TIP3 OH254018 0.574 3.812 19.206 -0.2534 -0.3112 -0.0248 +33132TIP3 H154019 0.517 3.846 19.137 -0.1194 3.8990 1.6496 +33132TIP3 H254020 0.517 3.756 19.259 -0.9832 -1.5463 -2.0085 +33133TIP3 OH254021 9.368 3.404 20.283 -0.2634 0.0164 -0.3754 +33133TIP3 H154022 9.383 3.310 20.283 2.4841 0.3773 1.0433 +33133TIP3 H254023 9.329 3.422 20.369 0.1103 0.2908 -0.2627 +33134TIP3 OH254024 7.655 10.289 4.046 0.4838 0.2583 -0.3094 +33134TIP3 H154025 7.597 10.301 3.970 2.4124 0.4651 -1.8151 +33134TIP3 H254026 7.671 10.194 4.048 1.1822 0.3588 -0.7700 +33135TIP3 OH254027 0.031 5.554 2.064 -0.4668 0.3133 -0.1500 +33135TIP3 H154028 -0.019 5.635 2.051 0.8053 1.4571 1.4704 +33135TIP3 H254029 0.119 5.576 2.032 0.1463 -0.0475 1.2067 +33136TIP3 OH254030 7.313 1.162 0.725 0.6297 0.0291 0.2793 +33136TIP3 H154031 7.353 1.173 0.639 0.3683 -0.6022 0.0719 +33136TIP3 H254032 7.221 1.186 0.712 0.8033 0.9120 0.6211 +33137TIP3 OH254033 9.015 10.656 1.712 -0.1076 0.1946 -0.4654 +33137TIP3 H154034 8.922 10.665 1.693 0.0553 0.4144 -1.2078 +33137TIP3 H254035 9.053 10.623 1.630 1.0311 3.6411 -1.4838 +33138TIP3 OH254036 7.548 4.487 1.283 -0.3599 0.0472 0.2242 +33138TIP3 H154037 7.604 4.410 1.274 -0.5654 -0.0725 -0.0633 +33138TIP3 H254038 7.548 4.507 1.376 -0.3057 -0.2989 0.2975 +33139TIP3 OH254039 0.843 1.283 20.483 -0.3304 -0.4047 -0.6001 +33139TIP3 H154040 0.754 1.319 20.474 0.2858 1.1342 -0.8146 +33139TIP3 H254041 0.836 1.221 20.556 -1.4166 0.2875 -0.0827 +33140TIP3 OH254042 8.105 10.169 19.521 -0.2348 0.0934 -0.0686 +33140TIP3 H154043 8.133 10.213 19.441 0.8233 -1.7144 -0.7525 +33140TIP3 H254044 8.173 10.104 19.538 -2.9218 -3.1244 -0.6587 +33141TIP3 OH254045 1.080 6.466 1.108 -0.1998 -0.5946 -0.6694 +33141TIP3 H154046 1.103 6.542 1.161 0.2437 -0.4190 -1.1055 +33141TIP3 H254047 1.012 6.421 1.158 -1.2240 0.6631 -0.9116 +33142TIP3 OH254048 9.758 0.703 22.125 0.3119 -0.5060 -0.2529 +33142TIP3 H154049 9.848 0.736 22.126 0.0558 0.2184 -0.5262 +33142TIP3 H254050 9.727 0.721 22.036 -0.3021 -0.1788 0.0216 +33143TIP3 OH254051 1.077 1.199 2.155 -1.1648 0.2060 0.1895 +33143TIP3 H154052 1.058 1.269 2.218 -0.7457 2.8595 -2.4146 +33143TIP3 H254053 1.039 1.230 2.073 -0.4264 -2.3994 -1.2479 +33144TIP3 OH254054 7.843 8.724 1.257 -0.3069 -0.3148 0.0906 +33144TIP3 H154055 7.881 8.758 1.176 0.6897 0.5017 0.8697 +33144TIP3 H254056 7.897 8.647 1.278 -0.3405 -0.3166 0.1687 +33145TIP3 OH254057 1.229 10.088 21.624 0.2433 -0.4937 -0.4832 +33145TIP3 H154058 1.246 10.141 21.701 -1.2791 1.3288 -1.3358 +33145TIP3 H254059 1.160 10.135 21.577 -0.8283 -2.9656 -1.5580 +33146TIP3 OH254060 0.496 2.088 20.652 -0.0369 0.4368 -0.2265 +33146TIP3 H154061 0.526 2.050 20.735 -2.0859 -0.3091 0.2178 +33146TIP3 H254062 0.547 2.169 20.644 0.0416 0.6625 1.8862 +33147TIP3 OH254063 8.548 3.425 3.242 0.3220 0.5698 -0.0734 +33147TIP3 H154064 8.576 3.354 3.183 -1.4291 0.7141 -1.1595 +33147TIP3 H254065 8.539 3.383 3.327 -0.9737 -0.6284 -0.7577 +33148TIP3 OH254066 4.133 5.019 1.116 -0.1543 -0.3847 -0.4614 +33148TIP3 H154067 4.090 5.098 1.084 -2.2382 -1.2626 0.0183 +33148TIP3 H254068 4.147 4.966 1.038 2.0453 0.7389 -0.9145 +33149TIP3 OH254069 1.359 7.587 19.425 -0.0147 -0.4436 0.2474 +33149TIP3 H154070 1.307 7.507 19.423 -0.4483 -0.1633 -2.0218 +33149TIP3 H254071 1.449 7.557 19.414 0.1215 -0.7630 1.9600 +33150TIP3 OH254072 10.861 9.736 2.489 0.2772 0.0113 0.1139 +33150TIP3 H154073 10.880 9.652 2.447 1.3649 0.9296 -1.3434 +33150TIP3 H254074 10.812 9.785 2.423 -3.3023 -0.5396 2.0764 +33151TIP3 OH254075 5.954 4.741 1.439 0.7230 0.6792 0.0499 +33151TIP3 H154076 6.032 4.687 1.427 -1.8706 -3.6635 0.5198 +33151TIP3 H254077 5.934 4.774 1.351 1.9291 0.1577 -0.4413 +33152TIP3 OH254078 0.391 9.813 2.126 0.6435 0.0503 0.0105 +33152TIP3 H154079 0.449 9.742 2.153 1.1006 0.3234 -0.2139 +33152TIP3 H254080 0.316 9.769 2.085 0.2379 -0.3374 1.1401 +33153TIP3 OH254081 3.706 7.919 1.999 -0.5511 -0.6079 -0.1777 +33153TIP3 H154082 3.752 7.844 2.036 0.5642 -0.0957 -0.4859 +33153TIP3 H254083 3.670 7.887 1.916 -0.3957 -0.8968 -0.1318 +33154TIP3 OH254084 0.985 5.367 0.138 -0.3022 -0.1475 0.1150 +33154TIP3 H154085 0.937 5.439 0.097 -1.4641 0.3891 2.2543 +33154TIP3 H254086 1.071 5.368 0.095 -0.7222 1.6883 -0.8030 +33155TIP3 OH254087 10.870 1.481 2.706 -0.2160 -0.1987 0.1711 +33155TIP3 H154088 10.893 1.571 2.682 -0.4790 0.1960 1.3302 +33155TIP3 H254089 10.859 1.436 2.623 -0.4488 0.9392 -0.4354 +33156TIP3 OH254090 4.453 11.108 21.123 0.4396 0.5141 0.0361 +33156TIP3 H154091 4.511 11.087 21.196 0.3241 0.0204 -0.0072 +33156TIP3 H254092 4.512 11.138 21.054 0.4493 2.2200 0.7370 +33157TIP3 OH254093 0.322 5.851 2.102 0.3088 0.3748 0.2309 +33157TIP3 H154094 0.326 5.802 2.184 0.5290 0.0261 0.0170 +33157TIP3 H254095 0.322 5.783 2.034 -2.5802 0.5105 -0.0171 +33158TIP3 OH254096 4.292 2.053 20.674 -0.5025 0.1863 0.0826 +33158TIP3 H154097 4.306 2.136 20.720 -2.2486 0.6020 -0.0469 +33158TIP3 H254098 4.197 2.049 20.662 -0.3478 -1.3583 -0.8168 +33159TIP3 OH254099 6.361 8.376 1.731 0.2108 -0.0741 -0.0476 +33159TIP3 H154100 6.370 8.375 1.826 0.5375 0.1900 -0.0691 +33159TIP3 H254101 6.446 8.409 1.700 -0.8205 2.6275 -0.2937 +33160TIP3 OH254102 11.368 10.120 21.026 -0.1843 0.3535 0.0572 +33160TIP3 H154103 11.373 10.054 20.957 -2.7791 0.9060 -0.7621 +33160TIP3 H254104 11.408 10.198 20.987 -0.6923 0.3695 -0.4382 +33161TIP3 OH254105 3.016 7.997 21.539 -0.1847 0.3123 0.3464 +33161TIP3 H154106 3.096 7.981 21.588 1.0282 -3.3593 -2.4088 +33161TIP3 H254107 3.041 7.989 21.447 -3.4577 0.3699 -0.6894 +33162TIP3 OH254108 8.070 2.806 20.644 0.1496 0.1079 -0.3621 +33162TIP3 H154109 8.131 2.767 20.707 -0.8159 1.7072 1.6735 +33162TIP3 H254110 8.009 2.736 20.623 1.1291 -0.7649 -0.3996 +33163TIP3 OH254111 6.036 3.124 22.119 -0.5165 -0.1101 0.0632 +33163TIP3 H154112 6.008 3.113 22.210 -1.4582 -0.9146 -0.3109 +33163TIP3 H254113 5.987 3.200 22.088 -1.2673 -0.6762 -0.1727 +33164TIP3 OH254114 9.543 10.182 0.223 0.0825 -0.0998 0.0086 +33164TIP3 H154115 9.576 10.167 0.311 3.8249 3.0328 -0.6039 +33164TIP3 H254116 9.596 10.124 0.168 0.1424 0.4058 -0.4724 +33165TIP3 OH254117 2.625 4.680 20.716 0.3630 -0.2388 0.3337 +33165TIP3 H154118 2.708 4.726 20.733 1.6060 -2.2258 -0.1038 +33165TIP3 H254119 2.586 4.668 20.803 1.2012 -0.4659 0.6898 +33166TIP3 OH254120 9.675 3.496 0.546 -0.4073 -0.4411 -0.2706 +33166TIP3 H154121 9.635 3.532 0.467 0.3531 0.2587 -0.3407 +33166TIP3 H254122 9.767 3.521 0.541 -0.5569 0.6290 1.3781 +33167TIP3 OH254123 0.593 8.629 19.653 0.2804 -0.4792 0.0674 +33167TIP3 H154124 0.687 8.647 19.664 0.2265 0.5527 -0.9096 +33167TIP3 H254125 0.580 8.630 19.558 -1.1003 1.5889 0.2186 +33168TIP3 OH254126 6.897 9.806 19.762 0.3605 -0.0371 -0.4233 +33168TIP3 H154127 6.936 9.834 19.845 0.1266 1.8756 -0.9028 +33168TIP3 H254128 6.952 9.846 19.695 0.3790 -1.3268 -1.1959 +33169TIP3 OH254129 8.145 9.386 3.484 -0.3412 -0.0148 0.1173 +33169TIP3 H154130 8.166 9.472 3.447 -0.8622 -0.4856 -1.3399 +33169TIP3 H254131 8.094 9.406 3.562 0.8008 1.0218 0.6242 +33170TIP3 OH254132 9.315 0.029 2.552 -0.2434 -0.0419 0.0687 +33170TIP3 H154133 9.257 0.048 2.626 -1.0280 -2.3705 0.1403 +33170TIP3 H254134 9.376 0.102 2.550 -1.0686 0.7888 2.1488 +33171TIP3 OH254135 2.905 1.963 2.987 -0.2515 0.6669 0.0431 +33171TIP3 H154136 2.930 1.962 3.079 1.0116 -0.0838 -0.2781 +33171TIP3 H254137 2.987 1.978 2.940 -0.6392 -0.3383 -1.0135 +33172TIP3 OH254138 2.500 10.680 20.972 -0.1828 0.2647 0.0428 +33172TIP3 H154139 2.557 10.614 21.011 1.0702 1.3903 0.1793 +33172TIP3 H254140 2.420 10.632 20.949 -0.5379 -0.6940 2.9045 +33173TIP3 OH254141 2.850 0.150 21.847 -0.4510 -0.0238 -0.3313 +33173TIP3 H154142 2.920 0.179 21.789 -1.4987 -0.2241 -1.7454 +33173TIP3 H254143 2.893 0.093 21.911 0.7677 0.4113 -0.7465 +33174TIP3 OH254144 9.429 10.038 2.823 -0.5117 -0.4137 0.6066 +33174TIP3 H154145 9.377 9.966 2.788 -1.3020 0.8033 -0.8299 +33174TIP3 H254146 9.367 10.111 2.832 0.4551 0.3734 1.1113 +33175TIP3 OH254147 7.417 4.376 0.915 0.1250 0.5080 0.0924 +33175TIP3 H154148 7.369 4.349 0.837 -2.1054 -2.5837 2.2679 +33175TIP3 H254149 7.350 4.409 0.975 1.4637 0.8656 1.4752 +33176TIP3 OH254150 0.048 9.208 2.482 -0.7003 -0.5942 -0.0796 +33176TIP3 H154151 0.100 9.152 2.540 0.3812 1.0770 0.6363 +33176TIP3 H254152 -0.029 9.231 2.534 -0.4296 -0.2478 0.1701 +33177TIP3 OH254153 8.665 10.412 21.577 0.6674 0.1959 -0.6867 +33177TIP3 H154154 8.640 10.391 21.667 -1.1471 -0.2699 -1.2524 +33177TIP3 H254155 8.756 10.440 21.583 0.6669 -0.0972 1.2494 +33178TIP3 OH254156 1.272 0.263 3.194 0.3638 0.1695 0.0644 +33178TIP3 H154157 1.289 0.270 3.288 0.7779 -0.7767 0.0750 +33178TIP3 H254158 1.344 0.209 3.161 1.5347 2.3612 -1.2107 +33179TIP3 OH254159 6.609 2.909 3.123 0.3654 -0.1834 -0.1745 +33179TIP3 H154160 6.638 2.818 3.118 0.1609 -0.2020 -1.1304 +33179TIP3 H254161 6.591 2.934 3.033 -2.2056 -0.0445 0.2908 +33180TIP3 OH254162 3.457 7.476 20.551 -0.6015 0.1772 0.3343 +33180TIP3 H154163 3.370 7.472 20.591 -0.8275 0.1942 -0.1419 +33180TIP3 H254164 3.517 7.445 20.619 -0.8435 1.2281 1.0621 +33181TIP3 OH254165 0.973 5.885 19.459 -0.0972 0.0988 -0.1870 +33181TIP3 H154166 1.034 5.958 19.467 -1.0458 1.1066 -1.5790 +33181TIP3 H254167 0.978 5.860 19.367 0.8338 -2.2014 0.4286 +33182TIP3 OH254168 8.147 10.083 21.884 -0.1971 -0.6099 0.4855 +33182TIP3 H154169 8.121 10.145 21.817 -0.1732 -0.4741 0.6007 +33182TIP3 H254170 8.235 10.112 21.910 0.6694 -1.8860 -0.8850 +33183TIP3 OH254171 9.172 1.348 20.192 0.3165 -0.6274 -0.2253 +33183TIP3 H154172 9.163 1.379 20.102 0.4839 0.6450 0.1725 +33183TIP3 H254173 9.241 1.404 20.230 1.1284 -1.9510 0.3414 +33184TIP3 OH254174 7.546 11.546 2.163 -0.3764 -0.0185 -0.2643 +33184TIP3 H154175 7.550 11.572 2.255 -3.1961 -0.9341 0.2243 +33184TIP3 H254176 7.566 11.453 2.163 -0.0608 0.0480 -0.6329 +33185TIP3 OH254177 9.131 2.595 2.533 -0.6892 -0.6469 0.7032 +33185TIP3 H154178 9.066 2.598 2.463 0.0203 0.0037 0.0576 +33185TIP3 H254179 9.215 2.609 2.489 -0.2499 0.0409 1.7068 +33186TIP3 OH254180 1.539 5.020 19.566 0.2453 0.0919 0.5064 +33186TIP3 H154181 1.577 5.093 19.615 -0.2063 -0.4452 1.7031 +33186TIP3 H254182 1.445 5.036 19.567 0.0639 -0.9083 1.4989 +33187TIP3 OH254183 9.479 3.042 21.821 -0.0632 0.6900 -0.2599 +33187TIP3 H154184 9.555 3.010 21.773 0.2680 -1.3893 1.4914 +33187TIP3 H254185 9.403 3.009 21.773 0.2464 -0.5013 0.0286 +33188TIP3 OH254186 2.273 1.876 20.329 0.4637 0.2141 -0.0524 +33188TIP3 H154187 2.195 1.852 20.378 -0.2495 -0.0999 -1.3151 +33188TIP3 H254188 2.320 1.936 20.387 -1.3300 1.3897 0.2344 +33189TIP3 OH254189 11.363 6.328 3.529 -0.1369 -0.4064 0.6225 +33189TIP3 H154190 11.415 6.405 3.508 -0.2407 -0.4087 0.3504 +33189TIP3 H254191 11.391 6.262 3.465 -0.4112 -0.4333 0.5269 +33190TIP3 OH254192 0.763 1.204 21.928 0.1746 0.7127 -0.0416 +33190TIP3 H154193 0.766 1.172 21.838 -0.5203 -1.4019 0.6376 +33190TIP3 H254194 0.753 1.126 21.982 2.9830 1.6373 2.1052 +33191TIP3 OH254195 5.745 7.416 20.682 -0.0957 -0.0072 -0.0851 +33191TIP3 H154196 5.751 7.324 20.656 -0.8800 -0.5931 1.6604 +33191TIP3 H254197 5.715 7.461 20.603 -0.6251 -1.3925 -0.7101 +33192TIP3 OH254198 11.140 5.475 21.111 -0.1144 0.0996 0.1079 +33192TIP3 H154199 11.096 5.397 21.079 0.1768 0.3639 -0.9880 +33192TIP3 H254200 11.228 5.470 21.072 0.8382 -0.3972 2.1977 +33193TIP3 OH254201 3.634 8.592 3.951 -0.2184 -0.3597 0.2991 +33193TIP3 H154202 3.552 8.639 3.968 0.6580 0.5447 2.3915 +33193TIP3 H254203 3.702 8.653 3.980 1.0665 -2.0699 0.9743 +33194TIP3 OH254204 9.305 0.491 0.862 -0.1608 0.1513 0.4178 +33194TIP3 H154205 9.371 0.534 0.916 0.7480 1.0875 -1.3652 +33194TIP3 H254206 9.335 0.401 0.854 -0.1992 0.0530 1.2642 +33195TIP3 OH254207 8.244 8.291 21.466 -0.0449 -0.2314 -0.1023 +33195TIP3 H154208 8.225 8.208 21.423 -1.2676 -0.1759 0.2988 +33195TIP3 H254209 8.223 8.358 21.400 0.7847 -0.2261 -0.3712 +33196TIP3 OH254210 1.368 3.181 3.147 0.1745 -0.3083 -0.1313 +33196TIP3 H154211 1.326 3.095 3.152 0.6800 -0.5846 -0.5563 +33196TIP3 H254212 1.455 3.163 3.111 0.2586 0.3937 -0.2887 +33197TIP3 OH254213 8.700 7.409 19.781 0.2301 -0.3029 -0.1358 +33197TIP3 H154214 8.792 7.382 19.783 0.0613 -0.8538 0.5915 +33197TIP3 H254215 8.677 7.422 19.873 0.3285 2.5469 -0.4351 +33198TIP3 OH254216 0.726 10.538 2.537 0.0098 0.3665 0.3924 +33198TIP3 H154217 0.804 10.526 2.591 1.0784 -1.8158 -1.4277 +33198TIP3 H254218 0.724 10.632 2.518 1.7734 0.5911 1.1142 +33199TIP3 OH254219 11.164 1.514 2.822 0.4304 0.0320 -0.3215 +33199TIP3 H154220 11.168 1.428 2.864 -0.7183 -0.7196 -1.6604 +33199TIP3 H254221 11.072 1.523 2.794 0.4976 1.7467 -0.1133 +33200TIP3 OH254222 7.519 10.963 2.966 0.1074 -0.3648 0.1438 +33200TIP3 H154223 7.460 10.971 2.891 -0.6800 -0.3367 0.7566 +33200TIP3 H254224 7.527 11.052 3.000 -0.3846 -0.5378 0.7279 +33201TIP3 OH254225 9.590 0.246 20.007 -0.2042 -0.7968 0.3049 +33201TIP3 H154226 9.661 0.295 19.964 0.3346 -0.3186 1.6809 +33201TIP3 H254227 9.622 0.231 20.096 -1.6675 -0.9193 0.8379 +33202TIP3 OH254228 2.299 10.157 4.022 0.0763 -0.0079 -0.2933 +33202TIP3 H154229 2.326 10.238 3.979 2.8188 0.1960 1.5335 +33202TIP3 H254230 2.337 10.087 3.969 0.1480 0.0491 -0.3167 +33203TIP3 OH254231 2.765 0.009 0.832 -0.0757 -0.1765 0.8432 +33203TIP3 H154232 2.750 0.063 0.910 -1.2824 -1.0403 1.2321 +33203TIP3 H254233 2.846 0.044 0.794 -1.0423 2.2184 0.8188 +33204TIP3 OH254234 4.833 1.959 22.078 0.6651 -0.3139 0.3915 +33204TIP3 H154235 4.860 1.929 22.165 1.4029 -1.6012 -0.2636 +33204TIP3 H254236 4.744 1.925 22.067 1.2931 -1.8996 -0.1247 +33205TIP3 OH254237 7.365 3.363 21.567 -0.0720 -0.6790 0.1846 +33205TIP3 H154238 7.444 3.414 21.583 0.9008 -1.6359 -1.2576 +33205TIP3 H254239 7.394 3.272 21.572 -0.9248 -1.0456 -1.0246 +33206TIP3 OH254240 10.173 10.703 20.567 -0.2523 0.5174 0.4871 +33206TIP3 H154241 10.240 10.636 20.557 -0.2855 0.7089 -1.3998 +33206TIP3 H254242 10.144 10.695 20.658 0.0349 -1.7341 0.4259 +33207TIP3 OH254243 8.414 2.511 1.782 0.4438 0.3234 -0.5601 +33207TIP3 H154244 8.430 2.599 1.815 -0.7660 0.6326 -0.7439 +33207TIP3 H254245 8.479 2.498 1.713 1.0590 0.8136 -0.0778 +33208TIP3 OH254246 1.712 4.082 21.194 -0.2342 0.3262 0.4888 +33208TIP3 H154247 1.758 4.112 21.116 -1.4397 1.5439 0.2097 +33208TIP3 H254248 1.699 4.161 21.246 0.6134 -0.4631 2.0007 +33209TIP3 OH254249 0.237 11.258 21.402 0.5011 -0.4649 -0.1470 +33209TIP3 H154250 0.168 11.288 21.461 2.4296 -1.1243 2.6632 +33209TIP3 H254251 0.241 11.326 21.335 -2.5440 -0.2137 -0.2283 +33210TIP3 OH254252 3.726 11.016 3.586 0.7515 0.2133 0.3181 +33210TIP3 H154253 3.692 10.979 3.505 0.5657 2.2889 -0.6125 +33210TIP3 H254254 3.795 10.956 3.613 0.2800 -0.9295 -0.9399 +33211TIP3 OH254255 5.635 5.433 22.451 0.2238 0.0001 -0.4085 +33211TIP3 H154256 5.543 5.409 22.444 0.2204 -0.1826 0.1881 +33211TIP3 H254257 5.668 5.383 22.525 0.6795 0.4419 -0.2989 +33212TIP3 OH254258 2.197 4.385 3.081 -0.3401 -0.9963 0.1782 +33212TIP3 H154259 2.249 4.307 3.061 -0.9751 -1.5107 0.5054 +33212TIP3 H254260 2.221 4.448 3.013 0.1691 -1.4789 -0.0955 +33213TIP3 OH254261 11.005 8.941 0.763 -0.6935 0.2872 0.1798 +33213TIP3 H154262 10.943 8.948 0.835 -0.4481 2.3564 0.2715 +33213TIP3 H254263 11.071 8.879 0.793 -0.7296 0.9209 1.6483 +33214TIP3 OH254264 9.431 4.128 22.112 0.1237 -0.7171 0.6936 +33214TIP3 H154265 9.504 4.131 22.174 -0.7635 -2.0681 1.8716 +33214TIP3 H254266 9.467 4.088 22.033 1.1139 0.4338 0.5394 +33215TIP3 OH254267 9.776 10.981 20.258 -0.5498 -1.1927 -0.0557 +33215TIP3 H154268 9.773 10.963 20.352 -0.8307 0.2194 0.2155 +33215TIP3 H254269 9.829 11.060 20.250 0.9178 -2.2298 -1.2509 +33216TIP3 OH254270 5.837 3.457 20.313 -0.0125 0.1874 -0.0808 +33216TIP3 H154271 5.869 3.394 20.377 -0.7226 -2.3484 -2.0254 +33216TIP3 H254272 5.748 3.477 20.341 0.3153 0.5760 0.7086 +33217TIP3 OH254273 10.455 7.652 22.231 0.4430 0.6840 -0.5501 +33217TIP3 H154274 10.408 7.720 22.183 0.6341 2.5087 1.6539 +33217TIP3 H254275 10.415 7.570 22.202 -2.1894 1.9482 -0.8396 +33218TIP3 OH254276 0.335 0.864 22.108 0.0932 0.0603 0.5133 +33218TIP3 H154277 0.334 0.822 22.022 1.9139 1.4040 -0.2351 +33218TIP3 H254278 0.424 0.896 22.117 -0.9749 3.0676 1.3538 +33219TIP3 OH254279 9.268 6.694 21.518 0.4189 -0.2734 0.0434 +33219TIP3 H154280 9.246 6.741 21.438 1.4324 0.6782 0.2786 +33219TIP3 H254281 9.210 6.731 21.584 1.5491 1.0958 0.3354 +33220TIP3 OH254282 8.781 2.794 22.088 -0.2297 0.4293 -0.1656 +33220TIP3 H154283 8.821 2.849 22.021 -0.1164 0.5484 -0.0018 +33220TIP3 H254284 8.839 2.803 22.164 0.6747 -1.1733 -0.6248 +33221TIP3 OH254285 2.822 7.489 19.897 -0.1986 -0.2115 -0.1693 +33221TIP3 H154286 2.778 7.473 19.813 -0.7071 2.6053 -0.5619 +33221TIP3 H254287 2.831 7.585 19.901 1.6248 -0.3876 2.1054 +33222TIP3 OH254288 4.890 1.632 0.996 -0.1411 0.1156 0.1788 +33222TIP3 H154289 4.814 1.689 1.003 -1.0386 -0.8712 -1.0903 +33222TIP3 H254290 4.952 1.667 1.060 -0.9214 2.0702 -0.0745 +33223TIP3 OH254291 2.157 11.193 19.645 -0.4011 -0.7728 -0.0026 +33223TIP3 H154292 2.224 11.241 19.595 -0.1062 -0.8327 0.3336 +33223TIP3 H254293 2.084 11.255 19.652 0.1668 -0.1771 0.8562 +33224TIP3 OH254294 7.712 6.735 0.993 0.3599 -0.0971 0.2390 +33224TIP3 H154295 7.751 6.822 1.000 -0.9936 0.5614 -0.1648 +33224TIP3 H254296 7.624 6.750 0.958 0.3595 -1.6915 -0.5378 +33225TIP3 OH254297 6.866 10.502 21.943 0.2905 0.4380 0.2028 +33225TIP3 H154298 6.776 10.474 21.928 -0.2531 2.3008 -0.3670 +33225TIP3 H254299 6.871 10.516 22.038 0.2013 -0.3040 0.3226 +33226TIP3 OH254300 1.028 1.891 2.150 0.2168 0.3303 0.1423 +33226TIP3 H154301 1.051 1.831 2.079 2.6610 0.8382 0.4342 +33226TIP3 H254302 0.934 1.907 2.137 0.6665 1.0521 -3.4888 +33227TIP3 OH254303 6.593 6.092 2.478 -0.3712 0.2463 0.4861 +33227TIP3 H154304 6.511 6.137 2.456 0.0482 0.2808 -1.0966 +33227TIP3 H254305 6.650 6.109 2.404 0.2121 -1.9180 0.3813 +33228TIP3 OH254306 9.040 6.039 0.125 -0.1792 0.3846 0.0728 +33228TIP3 H154307 9.084 6.066 0.044 2.4338 1.0868 1.6450 +33228TIP3 H254308 9.073 5.952 0.142 -0.9144 0.1416 0.2929 +33229TIP3 OH254309 8.440 10.279 2.845 0.0894 -0.0514 -0.1976 +33229TIP3 H154310 8.502 10.345 2.875 -0.6794 -0.6040 2.9742 +33229TIP3 H254311 8.354 10.317 2.863 -0.4422 -0.5853 -1.5182 +33230TIP3 OH254312 3.131 0.461 22.366 0.4169 -0.4166 -0.0855 +33230TIP3 H154313 3.165 0.376 22.339 -0.4492 -1.0481 0.7117 +33230TIP3 H254314 3.067 0.484 22.298 0.8497 -0.2728 -0.4448 +33231TIP3 OH254315 9.952 6.741 0.124 0.5730 0.3204 0.0039 +33231TIP3 H154316 9.979 6.771 0.037 2.2242 1.1402 0.7479 +33231TIP3 H254317 9.858 6.728 0.117 0.7398 -0.1427 -2.0486 +33232TIP3 OH254318 2.739 9.941 3.217 -0.7439 -0.3349 0.5474 +33232TIP3 H154319 2.732 9.971 3.308 -0.5907 -1.4602 0.9609 +33232TIP3 H254320 2.693 9.857 3.216 -0.5092 -0.4666 -0.3509 +33233TIP3 OH254321 8.579 10.465 4.119 0.4046 -0.3345 -0.1359 +33233TIP3 H154322 8.599 10.552 4.084 -2.4795 0.9051 0.9386 +33233TIP3 H254323 8.628 10.460 4.200 2.4890 -0.7757 -1.3673 +33234TIP3 OH254324 0.578 10.715 1.260 0.3867 0.3046 -0.3176 +33234TIP3 H154325 0.599 10.761 1.179 0.5409 -0.5870 -0.7986 +33234TIP3 H254326 0.654 10.729 1.317 1.0510 -0.5294 -0.9849 +33235TIP3 OH254327 3.523 1.767 0.728 0.0233 0.6262 0.2701 +33235TIP3 H154328 3.428 1.762 0.716 0.0149 0.2390 0.4872 +33235TIP3 H254329 3.555 1.681 0.701 0.5327 1.3575 -1.6813 +33236TIP3 OH254330 1.081 7.585 20.163 -0.3311 -0.1532 -0.0330 +33236TIP3 H154331 1.047 7.496 20.157 -0.9465 0.0901 -0.1659 +33236TIP3 H254332 1.146 7.581 20.234 1.3377 -1.2301 -1.5312 +33237TIP3 OH254333 8.604 5.006 3.745 0.1044 -0.6344 -0.1978 +33237TIP3 H154334 8.568 4.993 3.657 0.3010 0.4119 -0.4430 +33237TIP3 H254335 8.554 5.078 3.781 1.3435 0.2613 -0.2128 +33238TIP3 OH254336 5.479 8.223 1.361 0.4011 0.3559 0.5342 +33238TIP3 H154337 5.462 8.140 1.317 3.3123 0.0409 -0.2102 +33238TIP3 H254338 5.535 8.200 1.435 -0.8413 1.4155 1.8815 +33239TIP3 OH254339 7.452 7.897 3.068 0.6337 -0.1149 0.2894 +33239TIP3 H154340 7.495 7.812 3.075 0.3770 -0.3456 -0.8330 +33239TIP3 H254341 7.458 7.920 2.976 0.4916 0.9839 0.5397 +33240TIP3 OH254342 2.268 11.573 20.853 -0.2917 -0.3379 -0.5810 +33240TIP3 H154343 2.190 11.517 20.861 0.9227 -1.8783 1.4029 +33240TIP3 H254344 2.250 11.647 20.911 -0.4685 -0.4226 -0.5255 +33241TIP3 OH254345 10.152 7.016 1.977 0.2088 -0.8112 0.3664 +33241TIP3 H154346 10.129 6.942 2.033 -1.1597 -0.5134 0.2257 +33241TIP3 H254347 10.090 7.085 2.001 -1.7972 -1.3003 -2.8396 +33242TIP3 OH254348 3.904 5.121 22.201 0.1173 0.1357 0.0059 +33242TIP3 H154349 3.819 5.105 22.158 1.1102 -1.2752 -1.5629 +33242TIP3 H254350 3.967 5.075 22.146 1.5347 -1.8217 3.0048 +33243TIP3 OH254351 1.129 0.542 18.437 -0.8423 0.2679 -0.5381 +33243TIP3 H154352 1.153 0.472 18.497 0.3465 0.4128 -0.8160 +33243TIP3 H254353 1.043 0.517 18.402 -0.8524 -0.5625 0.0791 +33244TIP3 OH254354 5.253 10.713 1.989 -0.1821 -0.1490 0.3925 +33244TIP3 H154355 5.176 10.707 2.046 -1.3534 0.5254 -1.0581 +33244TIP3 H254356 5.250 10.801 1.952 0.5808 -0.5363 -0.6687 +33245TIP3 OH254357 5.019 2.483 4.291 0.0091 0.2231 -0.0297 +33245TIP3 H154358 4.943 2.539 4.307 0.1866 0.3338 0.4267 +33245TIP3 H254359 4.991 2.423 4.222 0.2484 1.7401 -1.4971 +33246TIP3 OH254360 5.298 1.008 3.803 0.4563 -0.4800 -0.2596 +33246TIP3 H154361 5.326 0.966 3.884 -0.7757 -0.0558 0.4119 +33246TIP3 H254362 5.261 0.937 3.750 -1.0136 -0.3963 0.5972 +33247TIP3 OH254363 11.229 1.471 4.348 0.5542 0.6318 -0.2399 +33247TIP3 H154364 11.184 1.455 4.266 -2.7401 -2.2297 1.8393 +33247TIP3 H254365 11.303 1.411 4.348 0.1387 0.1186 -0.8125 +33248TIP3 OH254366 6.427 11.274 22.383 -0.0997 -0.7788 0.4577 +33248TIP3 H154367 6.423 11.255 22.477 -2.9946 -1.5555 0.2666 +33248TIP3 H254368 6.402 11.192 22.341 0.2228 -0.1767 -0.9726 +33249TIP3 OH254369 11.520 7.561 20.997 0.3533 0.3645 -0.5378 +33249TIP3 H154370 11.533 7.513 21.078 2.7176 0.4404 -0.7895 +33249TIP3 H254371 11.466 7.504 20.943 0.3176 -0.5107 0.3957 +33250TIP3 OH254372 0.707 3.705 1.715 -0.1334 0.2130 -0.5339 +33250TIP3 H154373 0.639 3.771 1.722 0.9202 1.1672 3.0717 +33250TIP3 H254374 0.664 3.622 1.736 -0.2148 0.9288 2.6616 +33251TIP3 OH254375 7.261 3.913 0.087 0.5543 0.0964 0.1889 +33251TIP3 H154376 7.232 3.974 0.020 1.3940 1.6458 1.1866 +33251TIP3 H254377 7.216 3.831 0.066 -1.8230 1.4556 -0.2734 +33252TIP3 OH254378 10.659 9.717 22.253 0.5646 0.5077 -0.0713 +33252TIP3 H154379 10.573 9.690 22.221 1.2751 -1.8502 -0.1723 +33252TIP3 H254380 10.718 9.645 22.230 2.9995 2.8031 -1.6328 +33253TIP3 OH254381 0.908 3.733 3.573 -0.0313 0.0751 -0.3201 +33253TIP3 H154382 0.896 3.827 3.584 1.6888 0.4251 -1.0842 +33253TIP3 H254383 0.838 3.706 3.513 0.7739 1.3002 -1.8654 +33254TIP3 OH254384 0.874 5.256 3.682 0.1589 -0.0531 -0.3426 +33254TIP3 H154385 0.870 5.312 3.759 0.9269 -0.6248 0.1334 +33254TIP3 H254386 0.936 5.187 3.706 -1.1931 -1.4487 -0.6793 +33255TIP3 OH254387 4.685 1.860 19.294 -0.7110 0.2209 -0.2495 +33255TIP3 H154388 4.634 1.814 19.228 0.8508 -0.6666 -0.9052 +33255TIP3 H254389 4.769 1.814 19.296 1.0505 3.0922 -1.0627 +33256TIP3 OH254390 9.535 3.464 22.525 0.2102 -0.7563 0.1766 +33256TIP3 H154391 9.479 3.538 22.550 -0.9921 -1.0094 -1.5508 +33256TIP3 H254392 9.614 3.504 22.489 -0.4263 -0.2671 -0.7334 +33257TIP3 OH254393 9.870 4.240 20.218 -0.6189 -0.0525 0.0448 +33257TIP3 H154394 9.910 4.154 20.202 -0.2556 -0.1184 1.2256 +33257TIP3 H254395 9.786 4.235 20.173 0.0425 -0.4577 -1.2140 +33258TIP3 OH254396 6.247 0.538 4.097 -0.0363 -0.0813 -0.3329 +33258TIP3 H154397 6.213 0.612 4.047 0.0223 -0.6603 -1.2539 +33258TIP3 H254398 6.223 0.557 4.188 -2.0376 -0.0451 -0.8375 +33259TIP3 OH254399 10.166 0.580 0.725 -0.0390 0.3430 -0.2571 +33259TIP3 H154400 10.134 0.666 0.752 -1.9331 -0.2622 -0.4044 +33259TIP3 H254401 10.110 0.518 0.772 0.8792 -0.8121 -0.6367 +33260TIP3 OH254402 4.336 8.795 20.863 -0.1813 0.6319 0.0757 +33260TIP3 H154403 4.408 8.854 20.839 -0.3609 1.0934 0.6570 +33260TIP3 H254404 4.375 8.734 20.925 0.4281 -0.9201 -1.7689 +33261TIP3 OH254405 3.440 6.880 2.402 -0.0777 -0.3589 0.1146 +33261TIP3 H154406 3.351 6.873 2.435 0.2397 -1.0773 0.8637 +33261TIP3 H254407 3.439 6.832 2.319 -0.7531 1.0030 -0.7013 +33262TIP3 OH254408 5.659 0.194 1.710 -0.1393 -0.7031 0.0110 +33262TIP3 H154409 5.576 0.241 1.702 0.0469 -0.1385 1.2553 +33262TIP3 H254410 5.692 0.217 1.796 0.6046 -2.0947 0.1291 +33263TIP3 OH254411 7.427 10.530 22.386 -0.0166 -0.0220 -0.2398 +33263TIP3 H154412 7.428 10.606 22.329 -0.7146 -2.5932 -4.0387 +33263TIP3 H254413 7.519 10.505 22.394 -0.0443 -0.9887 -2.3835 +33264TIP3 OH254414 11.239 5.656 2.455 0.3629 0.0171 -0.1534 +33264TIP3 H154415 11.214 5.748 2.445 0.2635 -0.2058 -2.4065 +33264TIP3 H254416 11.220 5.636 2.547 -4.7543 0.8105 -0.7201 +33265TIP3 OH254417 6.417 5.172 0.669 -0.0851 0.2322 -0.5438 +33265TIP3 H154418 6.484 5.169 0.736 -0.3361 1.2710 -0.2177 +33265TIP3 H254419 6.337 5.142 0.712 0.2224 -1.3617 -1.0316 +33266TIP3 OH254420 6.558 5.169 22.033 0.4270 -0.2513 0.3152 +33266TIP3 H154421 6.647 5.145 22.011 0.2296 0.2553 -1.1379 +33266TIP3 H254422 6.567 5.247 22.088 0.9118 -1.1851 1.6108 +33267TIP3 OH254423 2.909 4.378 2.873 0.8430 -0.0933 -0.1826 +33267TIP3 H154424 2.875 4.289 2.884 3.6102 -1.0918 1.4151 +33267TIP3 H254425 2.956 4.376 2.789 1.5719 -0.4274 0.2208 +33268TIP3 OH254426 6.963 8.168 21.045 -0.0336 -0.2458 0.7126 +33268TIP3 H154427 6.886 8.173 21.102 0.2527 0.4907 1.0452 +33268TIP3 H254428 6.946 8.092 20.990 -0.5891 -0.6255 1.3864 +33269TIP3 OH254429 4.132 4.495 2.165 -0.3264 0.0719 0.4582 +33269TIP3 H154430 4.218 4.454 2.160 -0.0510 0.6255 0.6238 +33269TIP3 H254431 4.075 4.427 2.199 0.5554 0.4487 2.8430 +33270TIP3 OH254432 0.227 6.703 21.548 -0.4168 0.5247 -0.7167 +33270TIP3 H154433 0.183 6.628 21.508 0.8320 -0.2537 -0.6809 +33270TIP3 H254434 0.233 6.767 21.478 1.8745 -0.8734 -1.9294 +33271TIP3 OH254435 5.919 6.465 1.430 -0.8027 -0.2919 -0.2803 +33271TIP3 H154436 5.927 6.555 1.398 0.9323 0.5220 2.1274 +33271TIP3 H254437 5.998 6.421 1.398 -1.0662 -0.6354 -0.4674 +33272TIP3 OH254438 10.069 10.160 2.997 0.6257 0.2817 -0.3091 +33272TIP3 H154439 10.005 10.209 3.049 -0.2872 -0.1331 -1.0200 +33272TIP3 H254440 10.070 10.204 2.913 0.9865 0.0415 -0.4322 +33273TIP3 OH254441 6.838 7.981 19.938 -0.0767 0.2527 0.3878 +33273TIP3 H154442 6.819 8.017 20.025 -1.7784 1.9100 -0.5811 +33273TIP3 H254443 6.849 8.058 19.883 0.9286 -0.7670 -0.8847 +33274TIP3 OH254444 6.272 1.248 1.181 0.5421 0.0242 -0.0373 +33274TIP3 H154445 6.306 1.159 1.195 -0.0693 -0.1649 0.2835 +33274TIP3 H254446 6.324 1.303 1.239 -0.4809 -0.4349 1.3561 +33275TIP3 OH254447 10.141 9.105 22.478 0.0443 -0.5142 -0.2190 +33275TIP3 H154448 10.084 9.031 22.457 -0.1461 -0.4373 0.0182 +33275TIP3 H254449 10.174 9.085 22.566 0.2178 -0.4559 -0.2711 +33276TIP3 OH254450 10.211 2.998 2.944 0.0258 -0.1502 -0.2633 +33276TIP3 H154451 10.152 2.923 2.948 1.6604 -1.5202 -0.6070 +33276TIP3 H254452 10.274 2.974 2.876 -0.5075 2.3889 -1.7686 +33277TIP3 OH254453 9.025 3.530 1.435 0.2974 -0.9515 0.0097 +33277TIP3 H154454 9.093 3.581 1.478 0.6804 -0.8269 -0.7235 +33277TIP3 H254455 8.956 3.522 1.500 0.1779 0.6084 0.1182 +33278TIP3 OH254456 7.102 1.829 2.548 -0.1330 -0.2850 -0.6857 +33278TIP3 H154457 7.135 1.851 2.635 -0.9921 -1.7825 0.0620 +33278TIP3 H254458 7.142 1.745 2.527 -0.3085 -0.1697 -1.5468 +33279TIP3 OH254459 7.586 4.066 2.274 0.0675 -0.2026 -0.0874 +33279TIP3 H154460 7.649 3.995 2.284 1.4554 1.1727 1.3908 +33279TIP3 H254461 7.605 4.102 2.187 -0.4880 -1.4397 -0.7485 +33280TIP3 OH254462 1.298 11.110 3.266 -0.2636 -0.3888 -0.5457 +33280TIP3 H154463 1.319 11.152 3.350 0.5583 -1.3031 -0.2660 +33280TIP3 H254464 1.374 11.055 3.248 -0.8097 -0.8576 -1.4763 +33281TIP3 OH254465 8.391 8.600 3.455 0.0698 0.1641 -0.2847 +33281TIP3 H154466 8.340 8.566 3.381 -0.3724 1.6355 -0.6870 +33281TIP3 H254467 8.329 8.601 3.528 0.2082 -0.3107 -0.1619 +33282TIP3 OH254468 9.175 10.204 1.883 0.3102 -0.1933 0.2377 +33282TIP3 H154469 9.144 10.181 1.970 0.2451 -1.0373 0.0081 +33282TIP3 H254470 9.105 10.257 1.846 -0.1563 -0.7432 0.3101 +33283TIP3 OH254471 8.754 11.104 2.648 0.6713 -0.5138 -1.3099 +33283TIP3 H154472 8.756 11.037 2.716 -1.7274 0.8022 0.2136 +33283TIP3 H254473 8.720 11.058 2.571 0.3366 -1.3540 -0.6835 +33284TIP3 OH254474 0.886 5.185 1.707 0.4796 -0.3151 -0.2574 +33284TIP3 H154475 0.847 5.261 1.665 -0.6300 -0.2600 0.8152 +33284TIP3 H254476 0.914 5.129 1.635 0.2137 0.5564 -1.0560 +33285TIP3 OH254477 1.583 3.774 0.291 0.2793 -0.1231 0.1817 +33285TIP3 H154478 1.563 3.868 0.296 -0.4506 -0.3351 2.6384 +33285TIP3 H254479 1.514 3.732 0.342 -0.1667 -2.1873 -1.9567 +33286TIP3 OH254480 3.870 4.017 0.857 -0.2213 -0.8353 0.3985 +33286TIP3 H154481 3.925 4.095 0.851 -0.1779 -0.9083 -0.3503 +33286TIP3 H254482 3.931 3.944 0.841 -0.1366 -1.0752 1.7528 +33287TIP3 OH254483 9.533 11.426 4.118 -0.6843 0.0740 0.0117 +33287TIP3 H154484 9.471 11.367 4.161 -1.8830 0.5574 -0.9720 +33287TIP3 H254485 9.600 11.444 4.184 -0.9781 -1.3712 0.7349 +33288TIP3 OH254486 7.874 6.953 0.954 0.6135 -0.0617 0.0903 +33288TIP3 H154487 7.807 7.013 0.923 0.6078 0.2236 0.6479 +33288TIP3 H254488 7.956 6.990 0.922 0.5392 -0.2633 -0.3548 +33289TIP3 OH254489 5.968 1.498 0.567 0.2724 -0.0101 0.0024 +33289TIP3 H154490 6.038 1.467 0.510 -1.2095 -1.6101 -1.0448 +33289TIP3 H254491 6.007 1.497 0.655 1.2687 -1.8912 -0.4108 +33290TIP3 OH254492 5.423 3.849 19.308 0.0002 0.2310 -0.5853 +33290TIP3 H154493 5.386 3.884 19.389 1.0270 1.4515 -0.6157 +33290TIP3 H254494 5.347 3.838 19.250 -0.7330 -0.5953 0.5026 +33291TIP3 OH254495 4.752 10.892 2.195 -0.4930 -0.0648 -0.0053 +33291TIP3 H154496 4.817 10.866 2.260 0.8911 0.2750 -1.1866 +33291TIP3 H254497 4.773 10.984 2.176 -1.1961 -0.0082 -0.5530 +33292TIP3 OH254498 8.148 6.704 22.514 0.1067 -0.6537 -0.3605 +33292TIP3 H154499 8.096 6.623 22.515 -1.4895 0.3209 0.9841 +33292TIP3 H254500 8.123 6.748 22.432 -1.2238 -0.2112 0.2567 +33293TIP3 OH254501 3.369 6.341 1.365 0.0436 0.0472 0.0193 +33293TIP3 H154502 3.347 6.413 1.305 1.1803 2.2398 2.0602 +33293TIP3 H254503 3.296 6.280 1.356 -1.2695 1.7062 -1.4419 +33294TIP3 OH254504 4.668 8.344 19.839 0.5035 0.1735 0.1671 +33294TIP3 H154505 4.753 8.317 19.874 0.8407 0.3951 -0.4769 +33294TIP3 H254506 4.686 8.423 19.789 0.4390 -1.3414 -2.4371 +33295TIP3 OH254507 4.942 2.044 1.192 -0.2544 -0.1016 0.6602 +33295TIP3 H154508 4.988 1.962 1.208 -2.7027 -1.7582 -0.1773 +33295TIP3 H254509 4.947 2.057 1.097 -2.3417 -0.9674 0.3591 +33296TIP3 OH254510 1.628 7.600 19.341 -0.1207 -0.5706 -0.1532 +33296TIP3 H154511 1.607 7.632 19.253 -2.5087 0.9145 0.8586 +33296TIP3 H254512 1.681 7.670 19.379 -0.1962 -0.6062 0.0197 +33297TIP3 OH254513 9.311 4.580 0.899 -0.2777 0.4606 -0.3276 +33297TIP3 H154514 9.376 4.511 0.884 -0.1676 0.2932 0.8118 +33297TIP3 H254515 9.239 4.559 0.839 -0.7167 -1.3044 0.7330 +33298TIP3 OH254516 6.574 10.815 2.225 -0.3588 -0.7503 -0.2716 +33298TIP3 H154517 6.551 10.770 2.306 0.1091 -0.4861 0.0132 +33298TIP3 H254518 6.665 10.789 2.208 0.4046 1.1326 0.6433 +33299TIP3 OH254519 9.923 3.391 20.458 -0.0634 0.7495 -0.1116 +33299TIP3 H154520 9.922 3.443 20.377 -0.1172 0.2762 -0.4133 +33299TIP3 H254521 10.005 3.341 20.452 1.1211 2.3979 1.1966 +33300TIP3 OH254522 2.681 6.605 0.274 -0.1114 0.4225 -0.6201 +33300TIP3 H154523 2.643 6.566 0.354 -1.1107 0.7702 -0.9109 +33300TIP3 H254524 2.610 6.601 0.210 0.6647 0.2064 -1.4850 +33301TIP3 OH254525 4.863 8.733 20.544 0.0487 -0.4562 -0.1640 +33301TIP3 H154526 4.894 8.820 20.518 0.6296 0.3408 2.8480 +33301TIP3 H254527 4.925 8.673 20.502 -0.3191 0.5029 -2.2516 +33302TIP3 OH254528 3.301 2.102 3.517 -0.2694 0.3238 -0.6273 +33302TIP3 H154529 3.292 2.098 3.612 0.3426 -3.5745 -0.5363 +33302TIP3 H254530 3.386 2.061 3.499 0.0158 1.7150 -2.8723 +33303TIP3 OH254531 1.361 8.397 1.949 -0.0463 0.4022 -0.1041 +33303TIP3 H154532 1.437 8.414 2.004 0.2470 0.9828 -0.6733 +33303TIP3 H254533 1.385 8.322 1.895 -0.5770 -0.5774 0.9948 +33304TIP3 OH254534 8.986 0.222 22.348 0.1391 0.1049 -0.2851 +33304TIP3 H154535 9.053 0.202 22.414 0.7288 -1.9183 -1.4079 +33304TIP3 H254536 8.903 0.204 22.392 0.5732 -2.8999 -0.4905 +33305TIP3 OH254537 3.305 2.412 1.590 -0.1969 -0.1218 -0.0245 +33305TIP3 H154538 3.238 2.401 1.657 0.2250 -0.8262 0.2999 +33305TIP3 H254539 3.341 2.499 1.606 -1.1020 0.3105 -0.2748 +33306TIP3 OH254540 1.834 3.977 20.776 -0.2047 -0.3241 0.2179 +33306TIP3 H154541 1.810 3.918 20.847 -0.9587 -0.6513 -0.2862 +33306TIP3 H254542 1.758 3.975 20.717 0.3415 0.0480 -0.5144 +33307TIP3 OH254543 1.099 8.543 20.581 0.1337 -0.2467 0.2288 +33307TIP3 H154544 1.037 8.616 20.589 -1.1829 -1.4683 1.5916 +33307TIP3 H254545 1.139 8.556 20.495 0.8202 2.7178 0.8580 +33308TIP3 OH254546 5.133 1.975 4.050 -0.0620 0.6952 0.1935 +33308TIP3 H154547 5.160 1.953 4.139 -1.1298 -1.6525 0.0239 +33308TIP3 H254548 5.206 1.946 3.995 0.2385 1.3625 0.2342 +33309TIP3 OH254549 1.755 7.848 1.153 0.4083 0.7425 0.1353 +33309TIP3 H154550 1.723 7.853 1.243 0.1922 -2.1894 0.2955 +33309TIP3 H254551 1.851 7.846 1.162 0.5370 3.0498 0.0456 +33310TIP3 OH254552 11.092 1.759 0.381 0.6561 -0.1108 0.2011 +33310TIP3 H154553 11.131 1.837 0.342 -0.4332 0.1384 -0.4410 +33310TIP3 H254554 11.032 1.793 0.448 -1.5789 -0.1853 -1.6129 +33311TIP3 OH254555 5.409 11.192 1.085 0.0551 -0.0072 -1.2409 +33311TIP3 H154556 5.451 11.233 1.160 1.8870 -1.9088 -1.1482 +33311TIP3 H254557 5.420 11.255 1.014 -3.2464 2.6467 0.2883 +33312TIP3 OH254558 7.684 0.068 22.211 0.8779 0.1072 0.2899 +33312TIP3 H154559 7.618 0.033 22.271 -0.1354 -0.6301 -1.1866 +33312TIP3 H254560 7.661 0.160 22.202 0.1983 -0.0763 0.0235 +33313TIP3 OH254561 2.739 8.004 20.842 -0.5881 -0.1672 0.1694 +33313TIP3 H154562 2.669 7.940 20.855 0.6670 -1.7248 -0.3949 +33313TIP3 H254563 2.811 7.972 20.896 -0.2416 1.3364 0.6470 +33314TIP3 OH254564 6.112 2.079 2.701 -0.6122 -0.3102 -0.3846 +33314TIP3 H154565 6.103 2.174 2.694 -0.0822 -0.3104 -1.1976 +33314TIP3 H254566 6.028 2.049 2.735 -0.1694 0.6188 1.7084 +33315TIP3 OH254567 2.536 3.523 0.337 0.3555 -0.2995 -0.3625 +33315TIP3 H154568 2.509 3.431 0.327 0.1960 -0.3729 0.6546 +33315TIP3 H254569 2.582 3.543 0.256 -0.1232 -1.1021 -0.8485 +33316TIP3 OH254570 3.039 10.908 21.781 -0.1526 -0.2536 -0.0802 +33316TIP3 H154571 3.057 10.824 21.739 3.0577 1.0324 -1.6282 +33316TIP3 H254572 3.064 10.894 21.873 0.2958 -1.0194 -0.3078 +33317TIP3 OH254573 3.086 1.409 19.415 -0.3544 0.1051 -0.2095 +33317TIP3 H154574 3.046 1.323 19.429 -2.4063 0.9512 -0.4755 +33317TIP3 H254575 3.027 1.470 19.460 2.2533 1.2205 1.9888 +33318TIP3 OH254576 1.837 6.620 0.891 -0.3889 -0.1295 -0.0226 +33318TIP3 H154577 1.838 6.690 0.826 0.9969 -1.0014 -0.9917 +33318TIP3 H254578 1.755 6.574 0.874 0.3887 -0.9505 -1.8902 +33319TIP3 OH254579 2.607 5.429 22.406 -0.6352 0.1905 0.6984 +33319TIP3 H154580 2.519 5.424 22.441 -0.6789 2.4553 1.0365 +33319TIP3 H254581 2.651 5.352 22.442 -2.0244 -0.1295 1.8012 +33320TIP3 OH254582 5.623 0.095 0.432 -0.2810 -0.0385 0.3093 +33320TIP3 H154583 5.568 0.108 0.354 0.4862 0.5760 -0.1359 +33320TIP3 H254584 5.561 0.065 0.499 -1.1694 0.6279 -0.1832 +33321TIP3 OH254585 2.866 8.095 3.772 0.2079 -0.2985 -0.1619 +33321TIP3 H154586 2.935 8.029 3.778 1.6936 1.2767 1.0220 +33321TIP3 H254587 2.786 8.048 3.794 1.0756 -1.8966 -0.2536 +33322TIP3 OH254588 10.346 10.200 3.049 -0.5070 -0.1064 -0.3561 +33322TIP3 H154589 10.391 10.174 3.130 -2.7902 0.3158 1.1567 +33322TIP3 H254590 10.253 10.188 3.069 -1.2080 1.2273 -2.5037 +33323TIP3 OH254591 3.116 5.679 20.145 -0.1980 -0.0339 -0.1520 +33323TIP3 H154592 3.063 5.715 20.216 0.2150 -0.9483 0.6380 +33323TIP3 H254593 3.206 5.700 20.169 -0.0396 -0.5235 -0.3031 +33324TIP3 OH254594 5.594 5.995 1.933 0.1638 0.0256 0.0992 +33324TIP3 H154595 5.676 6.031 1.967 -0.2353 0.8713 0.1890 +33324TIP3 H254596 5.554 5.953 2.009 0.7984 -0.9515 -0.0869 +33325TIP3 OH254597 2.188 5.084 20.653 0.3008 0.0904 0.2376 +33325TIP3 H154598 2.131 5.159 20.671 -0.1907 -0.3911 0.7342 +33325TIP3 H254599 2.149 5.041 20.577 0.2271 -0.0156 0.3362 +33326TIP3 OH254600 8.809 2.782 1.340 -0.3080 0.4004 0.4723 +33326TIP3 H154601 8.892 2.824 1.359 -0.6112 0.7061 1.1262 +33326TIP3 H254602 8.762 2.780 1.423 -0.5354 -0.7080 0.3410 +33327TIP3 OH254603 7.220 9.590 1.938 0.4643 0.0887 0.1347 +33327TIP3 H154604 7.232 9.663 1.877 1.5811 -0.1442 0.0460 +33327TIP3 H254605 7.204 9.631 2.023 -2.3277 0.4335 -0.4589 +33328TIP3 OH254606 8.712 2.742 21.666 -0.4801 -0.0926 0.7188 +33328TIP3 H154607 8.655 2.765 21.593 2.3215 0.7531 -1.3806 +33328TIP3 H254608 8.751 2.824 21.694 -0.4249 -0.6070 2.2480 +33329TIP3 OH254609 10.627 0.019 3.677 0.0736 0.2998 -0.3195 +33329TIP3 H154610 10.648 0.102 3.720 2.5141 -0.1416 -0.5467 +33329TIP3 H254611 10.708 -0.007 3.634 -1.7857 -0.0777 -3.9522 +33330TIP3 OH254612 8.089 4.633 2.178 -0.6356 -0.3146 -0.0395 +33330TIP3 H154613 8.154 4.609 2.112 0.1346 0.4131 0.4221 +33330TIP3 H254614 8.121 4.716 2.214 -0.3688 -1.2663 2.0967 +33331TIP3 OH254615 6.212 2.937 3.846 -0.0861 -0.2120 0.0842 +33331TIP3 H154616 6.136 2.885 3.818 0.1928 -0.6062 0.0520 +33331TIP3 H254617 6.250 2.887 3.918 1.1828 -0.9489 -1.0522 +33332TIP3 OH254618 5.472 11.118 0.186 0.6137 0.1651 0.1033 +33332TIP3 H154619 5.427 11.196 0.154 0.7031 -0.0975 -0.6844 +33332TIP3 H254620 5.483 11.133 0.280 0.3330 0.9471 0.0145 +33333TIP3 OH254621 9.966 1.834 20.288 -0.5786 -0.6567 0.2500 +33333TIP3 H154622 9.892 1.774 20.295 -0.2792 -1.2616 -1.3633 +33333TIP3 H254623 9.937 1.913 20.334 -2.3802 -0.7502 -0.6527 +33334TIP3 OH254624 6.105 10.047 3.374 0.0209 0.1365 0.4156 +33334TIP3 H154625 6.087 10.071 3.465 0.7243 0.1930 0.5411 +33334TIP3 H254626 6.082 9.954 3.369 3.1815 -0.8296 1.5669 +33335TIP3 OH254627 8.972 8.522 20.740 0.4255 0.1519 0.3212 +33335TIP3 H154628 9.013 8.591 20.688 -0.0272 -0.3960 -0.7701 +33335TIP3 H254629 9.014 8.441 20.711 0.8366 -0.0715 1.4786 +33336TIP3 OH254630 5.678 11.325 22.324 0.2548 0.4234 0.2752 +33336TIP3 H154631 5.688 11.307 22.418 -0.7348 -1.4927 0.0776 +33336TIP3 H254632 5.592 11.288 22.302 -0.8762 3.4343 -0.8303 +33337TIP3 OH254633 7.953 2.720 4.258 -0.4428 0.1578 -0.4040 +33337TIP3 H154634 8.017 2.775 4.303 -1.1554 1.9214 -1.4107 +33337TIP3 H254635 8.005 2.661 4.204 0.3488 0.7470 -0.2902 +33338TIP3 OH254636 9.415 10.314 21.922 0.6595 0.6280 0.1558 +33338TIP3 H154637 9.403 10.284 21.832 0.1237 2.7363 -0.5353 +33338TIP3 H254638 9.346 10.269 21.972 1.1798 -0.8195 -0.3821 +33339TIP3 OH254639 1.519 10.914 3.190 -0.1238 -0.3168 -0.0189 +33339TIP3 H154640 1.536 10.858 3.265 -0.7032 -0.7128 -0.1741 +33339TIP3 H254641 1.590 10.978 3.191 -0.2409 -0.1876 0.9921 +33340TIP3 OH254642 10.633 7.002 22.339 0.0546 0.2235 -0.1310 +33340TIP3 H154643 10.624 7.070 22.272 1.7494 0.3707 -0.2468 +33340TIP3 H254644 10.678 7.045 22.411 -2.6292 0.3540 1.6280 +33341TIP3 OH254645 3.975 8.735 19.848 -0.0693 -0.3002 -0.7809 +33341TIP3 H154646 3.895 8.773 19.884 1.1767 -0.1389 2.1303 +33341TIP3 H254647 4.028 8.810 19.823 -0.0210 -0.3267 -0.7576 +33342TIP3 OH254648 9.601 3.820 18.824 0.2629 0.1430 -0.8453 +33342TIP3 H154649 9.520 3.844 18.779 -0.3698 -0.1834 0.0974 +33342TIP3 H254650 9.670 3.864 18.773 -0.7638 3.3148 0.2829 +33343TIP3 OH254651 9.093 5.015 4.443 -0.6291 -0.0211 0.7591 +33343TIP3 H154652 9.035 5.007 4.518 -2.3222 -1.5042 -0.6045 +33343TIP3 H254653 9.080 5.105 4.412 -1.6278 -0.0987 0.9212 +33344TIP3 OH254654 6.721 9.235 3.377 0.1167 -0.5027 0.5088 +33344TIP3 H154655 6.695 9.188 3.298 -0.5743 1.0507 -0.2104 +33344TIP3 H254656 6.659 9.306 3.385 1.9542 1.1633 0.7683 +33345TIP3 OH254657 1.438 9.466 2.895 -0.4986 -0.2509 -0.0732 +33345TIP3 H154658 1.460 9.375 2.918 0.0200 -0.1975 -0.3345 +33345TIP3 H254659 1.401 9.461 2.808 -0.8987 -0.2643 0.0980 +33346TIP3 OH254660 8.059 11.513 19.228 -0.1801 0.1720 0.0892 +33346TIP3 H154661 8.030 11.569 19.156 -1.4107 -0.6884 -0.1044 +33346TIP3 H254662 7.987 11.515 19.291 -0.7871 -2.0832 -0.4534 +33347TIP3 OH254663 2.838 3.164 22.151 -0.3969 0.6188 -0.4887 +33347TIP3 H154664 2.808 3.253 22.129 -1.1598 0.6527 0.6357 +33347TIP3 H254665 2.759 3.118 22.179 0.0577 -0.3193 -0.7006 +33348TIP3 OH254666 0.363 7.705 2.553 0.2889 -0.1407 0.2750 +33348TIP3 H154667 0.370 7.723 2.459 -0.3145 -1.2713 -0.0035 +33348TIP3 H254668 0.386 7.613 2.562 -0.1857 -0.1902 1.1611 +33349TIP3 OH254669 7.688 3.625 21.039 0.8311 -0.2273 0.3719 +33349TIP3 H154670 7.682 3.552 21.101 1.3410 0.4644 1.2548 +33349TIP3 H254671 7.709 3.583 20.955 -2.8717 -1.5189 -0.1140 +33350TIP3 OH254672 0.641 1.101 22.473 0.4657 -0.3023 0.1611 +33350TIP3 H154673 0.631 1.008 22.494 1.0543 -0.7134 -1.2831 +33350TIP3 H254674 0.733 1.112 22.452 -0.1372 -0.1305 -2.8597 +33351TIP3 OH254675 0.546 2.601 3.918 0.3634 -0.0935 0.1362 +33351TIP3 H154676 0.566 2.524 3.865 0.9845 -2.9004 4.0047 +33351TIP3 H254677 0.457 2.626 3.892 0.2723 -1.8915 -1.4932 +33352TIP3 OH254678 10.744 8.180 21.542 0.0808 -0.0760 -0.3322 +33352TIP3 H154679 10.763 8.175 21.448 0.7876 -2.1518 -0.1216 +33352TIP3 H254680 10.663 8.130 21.552 0.4043 -0.4874 0.2512 +33353TIP3 OH254681 10.277 10.579 1.171 0.6806 0.1281 -0.1451 +33353TIP3 H154682 10.310 10.555 1.084 1.6829 1.4582 -0.1599 +33353TIP3 H254683 10.261 10.495 1.214 -0.1008 -0.5593 -1.7013 +33354TIP3 OH254684 1.518 5.545 21.509 0.3616 0.2928 0.4283 +33354TIP3 H154685 1.484 5.625 21.549 1.2355 0.2786 1.2153 +33354TIP3 H254686 1.537 5.570 21.418 0.9193 1.0639 0.7549 +33355TIP3 OH254687 10.552 5.570 1.973 0.3521 0.5292 -0.3595 +33355TIP3 H154688 10.581 5.618 1.895 2.3813 -1.4971 -0.9679 +33355TIP3 H254689 10.553 5.478 1.946 0.0199 -0.1488 1.7604 +33356TIP3 OH254690 1.781 7.794 19.467 -0.3248 0.2840 -0.2141 +33356TIP3 H154691 1.744 7.781 19.555 1.0635 1.2562 0.5541 +33356TIP3 H254692 1.868 7.830 19.483 0.7345 -1.3322 -1.9781 +33357TIP3 OH254693 8.716 3.497 1.371 -0.3392 -0.2677 0.2167 +33357TIP3 H154694 8.708 3.498 1.467 -1.3847 -2.0994 0.1877 +33357TIP3 H254695 8.793 3.550 1.353 0.8743 -1.2482 2.1996 +33358TIP3 OH254696 9.745 0.399 3.865 -0.0912 0.0984 -0.1039 +33358TIP3 H154697 9.789 0.470 3.912 0.3427 1.1400 -2.0082 +33358TIP3 H254698 9.813 0.332 3.856 0.2166 0.4480 -0.4128 +33359TIP3 OH254699 10.682 8.801 0.082 -0.4640 -0.2171 -0.3369 +33359TIP3 H154700 10.753 8.834 0.028 -2.2955 0.5019 -2.4425 +33359TIP3 H254701 10.707 8.826 0.171 3.3284 -2.6425 -0.4993 +33360TIP3 OH254702 0.068 3.335 21.840 0.7676 0.0736 0.1659 +33360TIP3 H154703 -0.003 3.287 21.798 -0.4660 0.8953 1.2203 +33360TIP3 H254704 0.148 3.295 21.806 -0.1648 -0.2467 -1.7952 +33361TIP3 OH254705 1.365 5.671 2.289 -0.2136 -0.6988 0.2884 +33361TIP3 H154706 1.302 5.617 2.337 -0.3076 0.7038 1.8224 +33361TIP3 H254707 1.313 5.744 2.255 0.2438 -0.5712 -0.1465 +33362TIP3 OH254708 10.868 8.142 0.727 0.0754 -0.5509 0.0449 +33362TIP3 H154709 10.797 8.115 0.786 -0.3833 0.2422 -0.1263 +33362TIP3 H254710 10.940 8.166 0.786 0.3332 -1.6547 0.2112 +33363TIP3 OH254711 4.134 2.455 0.721 0.4116 0.4704 0.1562 +33363TIP3 H154712 4.092 2.503 0.650 0.8449 2.0672 0.9391 +33363TIP3 H254713 4.061 2.427 0.777 0.0531 -0.9868 -0.9978 +33364TIP3 OH254714 2.089 5.952 3.567 -0.1880 0.5459 0.2827 +33364TIP3 H154715 1.997 5.967 3.546 -0.0045 1.3372 -0.0030 +33364TIP3 H254716 2.135 5.967 3.485 0.0663 -1.4259 0.0185 +33365TIP3 OH254717 9.216 10.049 20.351 0.1228 -0.3983 -0.6372 +33365TIP3 H154718 9.203 10.142 20.330 -1.7368 -0.7716 -1.3844 +33365TIP3 H254719 9.189 10.003 20.271 -2.6576 -1.6955 0.9250 +33366TIP3 OH254720 6.249 10.768 2.685 -0.1124 -0.1745 -0.0424 +33366TIP3 H154721 6.253 10.685 2.732 -2.4284 -0.4680 -0.2677 +33366TIP3 H254722 6.289 10.832 2.744 -0.6178 -0.9998 1.2082 +33367TIP3 OH254723 11.013 2.332 0.145 0.7579 -0.2230 0.3828 +33367TIP3 H154724 11.064 2.403 0.182 -0.6886 2.2228 -1.9637 +33367TIP3 H254725 10.933 2.330 0.197 0.6910 0.0579 0.2909 +33368TIP3 OH254726 10.090 1.624 20.512 -0.2555 -0.4579 -0.6222 +33368TIP3 H154727 10.177 1.606 20.548 -0.8812 -0.8303 0.7724 +33368TIP3 H254728 10.095 1.593 20.422 1.2363 0.0991 -0.7698 +33369TIP3 OH254729 9.576 0.549 20.345 -0.1018 0.7752 -0.0446 +33369TIP3 H154730 9.511 0.511 20.404 -0.4946 -0.3223 -1.1343 +33369TIP3 H254731 9.527 0.610 20.291 -0.0889 0.4965 -0.3758 +33370TIP3 OH254732 1.416 4.205 1.907 0.1624 -0.0544 -0.0463 +33370TIP3 H154733 1.463 4.204 1.991 -0.3049 0.2545 0.2199 +33370TIP3 H254734 1.477 4.162 1.846 1.9240 2.6302 -0.3346 +33371TIP3 OH254735 3.271 0.167 20.483 0.2515 -0.3608 -0.0605 +33371TIP3 H154736 3.189 0.195 20.524 0.9426 0.5898 0.7253 +33371TIP3 H254737 3.244 0.107 20.414 -1.1207 0.1321 0.0160 +33372TIP3 OH254738 10.802 0.037 2.814 -0.1424 -0.4546 0.3397 +33372TIP3 H154739 10.856 0.077 2.882 -0.0585 -0.5126 0.3066 +33372TIP3 H254740 10.764 -0.040 2.856 -0.1647 -0.4386 0.3491 +33373TIP3 OH254741 4.680 5.141 4.088 0.9291 0.1362 -0.2927 +33373TIP3 H154742 4.764 5.095 4.096 0.3293 -0.9015 0.4221 +33373TIP3 H254743 4.670 5.186 4.172 0.9033 0.5043 -0.4921 +33374TIP3 OH254744 3.026 3.976 4.277 0.4308 -0.5059 -0.0801 +33374TIP3 H154745 2.974 3.927 4.212 -0.0189 -0.1116 -0.0189 +33374TIP3 H254746 3.032 3.917 4.352 -0.6394 -0.2372 0.2331 +33375TIP3 OH254747 2.925 8.194 0.500 -0.6296 -0.3432 0.1202 +33375TIP3 H154748 3.016 8.224 0.502 -0.8204 0.2353 0.6046 +33375TIP3 H254749 2.889 8.222 0.585 -1.8251 1.2271 -0.8517 +33376TIP3 OH254750 6.122 3.078 2.227 0.0529 -0.1923 0.1137 +33376TIP3 H154751 6.178 3.122 2.291 0.7238 -1.2543 0.2896 +33376TIP3 H254752 6.159 3.103 2.142 -0.3665 0.6036 0.1583 +33377TIP3 OH254753 6.517 4.643 4.491 0.3999 -0.5055 0.1411 +33377TIP3 H154754 6.451 4.645 4.560 -0.4449 -2.0138 -0.5666 +33377TIP3 H254755 6.583 4.582 4.522 -0.7400 -2.3908 -0.9697 +33378TIP3 OH254756 9.150 1.668 1.724 0.2751 -0.4615 0.0001 +33378TIP3 H154757 9.194 1.587 1.746 1.4273 0.2407 0.3514 +33378TIP3 H254758 9.184 1.692 1.637 0.1619 -0.2048 0.0233 +33379TIP3 OH254759 9.115 7.160 0.920 -0.4646 -0.3555 0.3574 +33379TIP3 H154760 9.150 7.125 0.838 -1.2007 0.6493 -0.4087 +33379TIP3 H254761 9.188 7.153 0.981 -0.0610 -1.6100 -0.2258 +33380TIP3 OH254762 6.034 6.246 2.171 0.4964 0.4880 -0.4836 +33380TIP3 H154763 6.052 6.340 2.173 2.4370 0.1629 1.2657 +33380TIP3 H254764 6.103 6.209 2.116 1.8553 -0.1936 1.5541 +33381TIP3 OH254765 10.772 9.925 20.583 0.0500 -0.2495 0.0457 +33381TIP3 H154766 10.752 9.873 20.505 0.6398 0.1117 -0.3543 +33381TIP3 H254767 10.792 10.012 20.549 -1.6534 0.4704 0.7562 +33382TIP3 OH254768 3.238 5.837 20.452 -0.5499 -0.7179 -0.0633 +33382TIP3 H154769 3.177 5.803 20.518 -0.7978 0.0734 0.1250 +33382TIP3 H254770 3.317 5.784 20.462 -0.6938 -0.8005 0.6713 +33383TIP3 OH254771 6.169 1.408 19.235 0.8287 -0.3422 -0.2626 +33383TIP3 H154772 6.138 1.381 19.321 0.9202 -0.7179 -0.3451 +33383TIP3 H254773 6.139 1.339 19.176 0.8477 -0.1355 -0.5155 +33384TIP3 OH254774 4.677 5.396 19.723 0.0411 0.1950 0.0891 +33384TIP3 H154775 4.666 5.361 19.635 0.4411 0.5798 -0.1218 +33384TIP3 H254776 4.687 5.319 19.779 0.1902 -0.0442 -0.2627 +33385TIP3 OH254777 0.798 6.007 1.016 -0.3645 0.1898 0.0943 +33385TIP3 H154778 0.808 5.981 1.107 1.4307 1.1113 0.1961 +33385TIP3 H254779 0.884 6.038 0.990 -0.6905 -0.5672 -2.0976 +33386TIP3 OH254780 6.603 4.806 22.448 0.6290 -0.9308 0.8467 +33386TIP3 H154781 6.691 4.817 22.485 0.3841 -2.2176 1.8533 +33386TIP3 H254782 6.613 4.739 22.381 0.6524 -0.1212 0.0162 +33387TIP3 OH254783 11.368 6.937 1.628 0.8950 0.1513 0.3671 +33387TIP3 H154784 11.336 6.993 1.557 1.5153 0.3928 0.2682 +33387TIP3 H254785 11.291 6.889 1.657 0.8565 -0.9068 -1.3322 +33388TIP3 OH254786 3.367 8.527 20.543 -0.1023 0.0428 0.7267 +33388TIP3 H154787 3.368 8.619 20.571 3.3216 0.7996 -1.2761 +33388TIP3 H254788 3.459 8.508 20.521 -0.7770 -3.7245 0.5185 +33389TIP3 OH254789 1.950 6.679 1.736 -0.1698 0.5641 -0.3762 +33389TIP3 H154790 1.948 6.717 1.824 0.9652 0.4421 -0.2835 +33389TIP3 H254791 1.992 6.746 1.682 0.9640 -0.1628 -0.4084 +33390TIP3 OH254792 9.024 4.396 22.140 -0.0293 -0.5379 0.9347 +33390TIP3 H154793 9.036 4.322 22.081 -0.3941 -0.1355 0.3427 +33390TIP3 H254794 8.933 4.389 22.169 0.0410 -0.5281 1.1546 +33391TIP3 OH254795 4.618 4.794 4.459 0.2061 0.3713 0.1841 +33391TIP3 H154796 4.546 4.774 4.519 1.0346 -0.7244 0.8670 +33391TIP3 H254797 4.682 4.724 4.475 1.2656 1.1171 -0.6521 +33392TIP3 OH254798 10.640 0.081 4.064 0.4719 -0.7161 0.2135 +33392TIP3 H154799 10.705 0.133 4.017 -0.1781 -1.2334 -1.3083 +33392TIP3 H254800 10.635 -0.001 4.015 -3.3961 0.3316 -1.4990 +33393TIP3 OH254801 0.945 5.096 0.082 0.0029 -0.0049 0.3631 +33393TIP3 H154802 0.954 5.013 0.036 0.7433 -0.4804 1.3275 +33393TIP3 H254803 1.018 5.098 0.144 -0.3916 1.0550 0.8339 +33394TIP3 OH254804 8.123 7.935 2.078 -0.2549 0.0623 0.6601 +33394TIP3 H154805 8.054 7.898 2.022 -0.0794 -0.1457 0.5810 +33394TIP3 H254806 8.189 7.966 2.017 -0.9727 1.6887 0.6577 +33395TIP3 OH254807 3.801 6.537 0.998 -0.1161 0.6513 -0.2133 +33395TIP3 H154808 3.767 6.453 0.967 -0.0374 0.5255 0.0340 +33395TIP3 H254809 3.770 6.601 0.934 -0.0899 0.4200 -0.4590 +33396TIP3 OH254810 2.610 8.343 3.029 0.5918 -0.1220 0.9159 +33396TIP3 H154811 2.628 8.351 2.935 2.4876 0.0336 1.2393 +33396TIP3 H254812 2.666 8.410 3.069 1.3590 -1.5412 2.2850 +33397TIP3 OH254813 3.624 3.697 4.303 -0.1601 0.0444 0.0858 +33397TIP3 H154814 3.647 3.672 4.214 -1.7336 -0.6111 -0.1751 +33397TIP3 H254815 3.701 3.676 4.355 -0.0936 -1.9427 -0.7282 +33398TIP3 OH254816 3.038 1.821 2.436 0.4514 0.6632 0.3175 +33398TIP3 H154817 3.096 1.897 2.431 0.8015 0.3463 -0.6526 +33398TIP3 H254818 3.081 1.755 2.382 -1.0187 0.5672 -0.7803 +33399TIP3 OH254819 3.698 4.648 20.786 0.4383 0.2932 0.3099 +33399TIP3 H154820 3.790 4.635 20.811 0.3144 -0.3426 0.4671 +33399TIP3 H254821 3.696 4.735 20.746 0.7362 1.1702 2.0959 +33400TIP3 OH254822 5.546 2.312 21.918 0.2234 -0.1260 0.0499 +33400TIP3 H154823 5.521 2.291 22.008 -0.3111 0.8753 0.1460 +33400TIP3 H254824 5.502 2.394 21.899 2.0204 0.8003 -0.4023 +33401TIP3 OH254825 6.861 2.813 2.805 -0.5090 -0.7904 0.3960 +33401TIP3 H154826 6.874 2.744 2.740 -0.9232 0.5641 -1.2076 +33401TIP3 H254827 6.910 2.887 2.772 -1.7479 0.3357 0.9728 +33402TIP3 OH254828 4.562 10.782 0.883 0.1736 -0.0689 -0.1681 +33402TIP3 H154829 4.485 10.782 0.827 0.7729 -0.1212 -0.9981 +33402TIP3 H254830 4.547 10.854 0.944 -0.8514 -0.5177 0.1347 +33403TIP3 OH254831 7.831 2.803 0.524 0.0439 0.0603 0.1815 +33403TIP3 H154832 7.840 2.757 0.607 1.1625 -0.2901 -0.1095 +33403TIP3 H254833 7.900 2.766 0.469 0.5790 1.6372 -0.2718 +33404TIP3 OH254834 9.297 7.629 2.794 0.2673 -0.3355 0.0483 +33404TIP3 H154835 9.349 7.697 2.751 0.5401 -1.0176 -0.7397 +33404TIP3 H254836 9.236 7.600 2.726 0.9521 -1.6879 -0.0143 +33405TIP3 OH254837 6.799 3.502 2.359 -0.2995 -0.4472 -1.1431 +33405TIP3 H154838 6.719 3.464 2.321 -0.8632 -0.4711 0.0160 +33405TIP3 H254839 6.775 3.593 2.378 -0.9680 -1.0974 1.5809 +33406TIP3 OH254840 2.334 8.276 1.934 -0.2371 0.3298 -0.0119 +33406TIP3 H154841 2.320 8.220 1.857 0.8838 0.6563 -0.4793 +33406TIP3 H254842 2.261 8.338 1.933 -1.2165 -0.7823 0.2202 +33407TIP3 OH254843 9.824 3.550 2.691 -0.2578 0.6577 0.1590 +33407TIP3 H154844 9.787 3.636 2.669 -0.7443 0.7530 1.2903 +33407TIP3 H254845 9.750 3.490 2.682 0.0820 0.3383 -0.6237 +33408TIP3 OH254846 10.068 2.250 0.960 0.1413 -0.4511 0.0637 +33408TIP3 H154847 10.102 2.161 0.968 0.3512 -0.2716 1.2300 +33408TIP3 H254848 10.146 2.305 0.955 0.0682 -0.1091 1.9779 +33409TIP3 OH254849 10.593 7.430 21.483 0.3741 0.0313 0.3247 +33409TIP3 H154850 10.627 7.479 21.408 -0.6654 -0.7935 -0.7147 +33409TIP3 H254851 10.598 7.492 21.556 -0.6570 1.6304 -0.8849 +33410TIP3 OH254852 1.165 5.672 19.596 0.1583 -0.4524 0.4494 +33410TIP3 H154853 1.133 5.762 19.595 0.8457 -0.1943 -0.7749 +33410TIP3 H254854 1.152 5.642 19.686 -0.6540 0.6561 0.7132 +33411TIP3 OH254855 4.828 9.355 2.378 0.4645 -0.3589 -0.0974 +33411TIP3 H154856 4.849 9.261 2.379 0.5086 -0.3486 -0.0326 +33411TIP3 H254857 4.860 9.387 2.463 -3.3113 -1.0880 1.7916 +33412TIP3 OH254858 5.190 6.993 4.555 -0.2601 0.2603 0.5429 +33412TIP3 H154859 5.149 6.954 4.632 -0.7149 1.9170 1.1774 +33412TIP3 H254860 5.117 7.016 4.497 0.1268 -2.9514 -1.5003 +33413TIP3 OH254861 9.033 4.211 21.373 -0.1806 0.7499 0.4899 +33413TIP3 H154862 9.102 4.257 21.324 2.1192 -1.7968 1.0804 +33413TIP3 H254863 9.019 4.267 21.450 1.7625 1.0779 0.6771 +33414TIP3 OH254864 2.093 8.618 19.138 0.0114 -0.1702 -0.1078 +33414TIP3 H154865 2.016 8.634 19.083 0.7681 0.6912 -0.9337 +33414TIP3 H254866 2.114 8.703 19.176 1.4326 -0.0545 -1.0704 +33415TIP3 OH254867 9.708 10.919 2.970 -0.3348 0.3451 0.0077 +33415TIP3 H154868 9.758 10.899 2.891 1.1496 -0.0551 1.0078 +33415TIP3 H254869 9.662 10.838 2.990 -0.5114 0.3687 -0.2913 +33416TIP3 OH254870 3.105 10.361 2.707 -0.1051 -1.2839 -0.0991 +33416TIP3 H154871 3.076 10.453 2.711 1.2945 -0.8387 0.3219 +33416TIP3 H254872 3.162 10.357 2.631 0.3378 -1.6464 0.2485 +33417TIP3 OH254873 6.364 9.583 20.250 -0.0502 0.4613 0.7135 +33417TIP3 H154874 6.290 9.522 20.254 0.6710 -0.4474 0.5423 +33417TIP3 H254875 6.440 9.530 20.271 0.5697 1.3755 0.8493 +33418TIP3 OH254876 6.009 5.654 4.681 0.5330 -0.7345 0.1916 +33418TIP3 H154877 6.051 5.683 4.600 -3.2703 0.9848 -1.3854 +33418TIP3 H254878 5.972 5.568 4.660 -0.9047 -0.0616 -0.1490 +33419TIP3 OH254879 4.870 10.445 2.259 -0.7878 0.3998 -0.5557 +33419TIP3 H154880 4.850 10.498 2.182 1.0074 0.8202 -0.7767 +33419TIP3 H254881 4.964 10.460 2.274 -0.8887 -0.4740 1.1005 +33420TIP3 OH254882 8.746 3.235 3.098 -0.1256 -0.0473 -0.0359 +33420TIP3 H154883 8.698 3.299 3.045 0.2857 0.4864 0.2152 +33420TIP3 H254884 8.838 3.258 3.085 0.0217 -0.5575 0.1061 +33421TIP3 OH254885 0.021 7.778 20.056 -0.2984 0.1925 0.4520 +33421TIP3 H154886 -0.017 7.783 19.969 0.8717 0.2340 -0.0810 +33421TIP3 H254887 0.084 7.706 20.051 1.0391 1.3004 0.7402 +33422TIP3 OH254888 6.980 10.613 2.559 -0.6779 0.3124 -0.4916 +33422TIP3 H154889 7.021 10.528 2.540 -0.0284 0.5399 -0.1283 +33422TIP3 H254890 6.887 10.598 2.545 -0.7374 -0.8488 0.9777 +33423TIP3 OH254891 6.540 10.783 1.466 0.2417 0.1037 0.5086 +33423TIP3 H154892 6.629 10.779 1.501 0.4424 -3.1986 -0.0283 +33423TIP3 H254893 6.493 10.715 1.514 -2.1396 1.9242 0.9471 +33424TIP3 OH254894 2.551 4.074 2.698 0.1701 0.0978 -0.2794 +33424TIP3 H154895 2.473 4.104 2.652 -0.2017 -0.8265 -0.2724 +33424TIP3 H254896 2.533 3.982 2.718 0.7598 0.2129 0.8111 +33425TIP3 OH254897 8.537 6.073 20.029 0.0982 0.2809 -0.0639 +33425TIP3 H154898 8.553 6.015 20.104 0.3271 0.4724 0.0380 +33425TIP3 H254899 8.619 6.123 20.019 0.1346 0.1267 -0.5561 +33426TIP3 OH254900 5.945 3.109 2.444 0.1781 -0.1670 -0.7968 +33426TIP3 H154901 5.850 3.118 2.430 0.3058 2.0468 -0.6237 +33426TIP3 H254902 5.982 3.109 2.356 0.0789 0.0036 -0.8398 +33427TIP3 OH254903 1.797 7.376 21.307 0.2438 0.1463 0.5991 +33427TIP3 H154904 1.818 7.282 21.305 -0.4031 0.0022 0.0034 +33427TIP3 H254905 1.803 7.400 21.399 -1.1100 -0.8529 0.9928 +33428TIP3 OH254906 7.085 5.311 4.351 0.0980 0.0473 -0.1457 +33428TIP3 H154907 7.070 5.339 4.441 -0.4600 -0.2922 -0.1340 +33428TIP3 H254908 7.176 5.282 4.350 0.8119 2.0853 -0.2134 +33429TIP3 OH254909 10.519 5.319 20.586 0.1015 -0.1623 -0.0558 +33429TIP3 H154910 10.506 5.411 20.560 0.1953 -0.0775 0.1911 +33429TIP3 H254911 10.457 5.305 20.657 -0.2324 -0.4262 -0.3973 +33430TIP3 OH254912 6.738 4.481 4.522 1.0183 0.3147 0.0967 +33430TIP3 H154913 6.823 4.458 4.485 1.0991 -1.2724 1.1664 +33430TIP3 H254914 6.758 4.529 4.602 0.8781 0.9980 -0.2698 +33431TIP3 OH254915 1.812 7.012 0.176 0.0965 -0.3831 -0.1423 +33431TIP3 H154916 1.873 7.031 0.248 -1.2331 -0.9946 1.2097 +33431TIP3 H254917 1.856 6.944 0.124 0.4836 -0.9805 0.9341 +33432TIP3 OH254918 9.891 7.634 20.729 -0.6325 0.7813 0.2070 +33432TIP3 H154919 9.851 7.642 20.642 0.3316 0.1017 -0.3211 +33432TIP3 H254920 9.960 7.569 20.717 -0.7132 0.4271 1.5764 +33433TIP3 OH254921 8.392 8.949 3.667 -0.0507 -0.1401 0.2132 +33433TIP3 H154922 8.480 8.982 3.682 0.0519 -0.1803 -0.2845 +33433TIP3 H254923 8.346 9.021 3.623 0.2337 -0.7071 -1.0598 +33434TIP3 OH254924 9.474 3.213 21.466 -0.2319 -0.8497 0.1688 +33434TIP3 H154925 9.528 3.286 21.496 -0.5379 -0.4456 -0.2465 +33434TIP3 H254926 9.490 3.208 21.372 -0.2902 -1.2506 0.1804 +33435TIP3 OH254927 1.607 6.751 19.570 -0.4308 0.4473 0.1295 +33435TIP3 H154928 1.529 6.761 19.516 -1.0562 1.8210 1.2269 +33435TIP3 H254929 1.669 6.705 19.514 -1.4719 0.7431 -1.3263 +33436TIP3 OH254930 8.723 1.526 2.028 -0.0150 -0.0294 -0.7980 +33436TIP3 H154931 8.765 1.501 1.945 2.4228 1.8966 -0.2504 +33436TIP3 H254932 8.720 1.444 2.078 1.8838 -0.5232 -1.4107 +33437TIP3 OH254933 8.642 6.136 2.577 -0.2364 0.0741 0.1574 +33437TIP3 H154934 8.682 6.206 2.628 0.6294 -0.9944 1.0082 +33437TIP3 H254935 8.639 6.170 2.488 1.4837 0.6819 0.2787 +33438TIP3 OH254936 7.150 4.203 4.836 -0.1662 -0.0289 0.1870 +33438TIP3 H154937 7.061 4.211 4.802 -0.5208 -0.3773 1.0002 +33438TIP3 H254938 7.201 4.264 4.783 -0.6312 -0.7205 -1.1194 +33439TIP3 OH254939 10.963 1.724 21.220 -0.5692 -0.3239 0.1325 +33439TIP3 H154940 10.956 1.713 21.315 -2.4201 -0.9609 -0.0313 +33439TIP3 H254941 11.011 1.647 21.190 1.6927 0.7905 0.6886 +33440TIP3 OH254942 9.873 1.375 22.241 -0.4187 -0.1775 -0.0129 +33440TIP3 H154943 9.949 1.318 22.254 -0.4738 -0.0858 0.7131 +33440TIP3 H254944 9.882 1.443 22.307 -1.3300 -0.3704 0.3303 +33441TIP3 OH254945 0.609 0.613 22.418 0.2102 0.0020 0.3170 +33441TIP3 H154946 0.547 0.604 22.345 -1.7542 2.0908 1.5924 +33441TIP3 H254947 0.688 0.568 22.388 -1.3477 -1.3893 -2.0624 +33442TIP3 OH254948 0.405 3.214 19.475 0.0033 0.2013 0.0639 +33442TIP3 H154949 0.492 3.254 19.480 0.6249 -1.1311 0.5020 +33442TIP3 H254950 0.414 3.132 19.524 -1.4057 -0.1311 -0.1971 +33443TIP3 OH254951 6.427 5.242 21.236 0.9211 0.6877 0.2967 +33443TIP3 H154952 6.377 5.176 21.283 1.7744 0.0811 0.3652 +33443TIP3 H254953 6.492 5.273 21.299 1.0194 1.0406 0.0262 +33444TIP3 OH254954 2.074 11.503 21.978 -0.1837 -0.1828 0.0775 +33444TIP3 H154955 2.080 11.408 21.983 1.8072 -0.3492 -3.2299 +33444TIP3 H254956 2.159 11.535 22.009 0.3667 0.2812 -1.8054 +33445TIP3 OH254957 1.163 4.232 2.040 -0.2388 0.1350 -0.1088 +33445TIP3 H154958 1.254 4.228 2.010 -0.0522 0.9058 0.3225 +33445TIP3 H254959 1.128 4.312 2.001 -0.2734 0.6438 0.9252 +33446TIP3 OH254960 9.829 9.521 2.710 0.9792 -0.1448 -0.5060 +33446TIP3 H154961 9.763 9.470 2.662 -0.1015 1.1878 -0.4933 +33446TIP3 H254962 9.868 9.578 2.644 -0.1864 1.3636 0.0574 +33447TIP3 OH254963 8.826 4.112 4.137 0.7912 -0.5443 -0.1032 +33447TIP3 H154964 8.865 4.032 4.170 0.9797 -0.9538 -1.2669 +33447TIP3 H254965 8.889 4.145 4.073 0.9318 0.7890 0.6838 +33448TIP3 OH254966 7.982 9.058 19.154 0.1291 -0.1929 -0.0420 +33448TIP3 H154967 7.954 9.127 19.094 -0.9067 -0.0943 0.5400 +33448TIP3 H254968 7.906 9.041 19.209 -0.7024 -3.9116 -2.0564 +33449TIP3 OH254969 10.548 4.212 4.227 0.2706 0.3196 0.2494 +33449TIP3 H154970 10.584 4.253 4.149 1.3793 1.4606 1.3204 +33449TIP3 H254971 10.453 4.214 4.213 0.4639 0.0489 -1.2642 +33450TIP3 OH254972 11.431 2.988 3.589 0.0050 0.0049 -0.4976 +33450TIP3 H154973 11.391 2.997 3.675 1.8716 -2.3225 0.7199 +33450TIP3 H254974 11.408 3.069 3.543 -0.6486 1.5297 2.3279 +33451TIP3 OH254975 10.060 2.372 2.451 -0.2458 0.3075 0.2002 +33451TIP3 H154976 9.967 2.386 2.467 -0.1869 -0.2554 1.0742 +33451TIP3 H254977 10.065 2.350 2.357 -0.9947 0.2623 0.1661 +33452TIP3 OH254978 11.174 3.896 3.230 -0.2460 0.3851 0.0175 +33452TIP3 H154979 11.261 3.895 3.270 -0.4201 0.0193 0.3836 +33452TIP3 H254980 11.168 3.814 3.182 -0.0961 0.7536 -0.6536 +33453TIP3 OH254981 1.665 5.272 20.867 -0.1694 -0.3319 -0.1087 +33453TIP3 H154982 1.613 5.346 20.896 1.0097 0.4556 0.0823 +33453TIP3 H254983 1.750 5.284 20.909 0.7484 -0.6117 -1.7791 +33454TIP3 OH254984 2.534 11.056 2.769 -0.3738 -0.3613 0.1768 +33454TIP3 H154985 2.441 11.071 2.753 -0.2466 2.3595 1.4966 +33454TIP3 H254986 2.577 11.089 2.690 -0.4028 0.8836 0.6741 +33455TIP3 OH254987 11.055 0.610 3.016 -0.0802 0.1639 -0.0879 +33455TIP3 H154988 11.109 0.544 3.059 0.5139 0.7400 0.0515 +33455TIP3 H254989 10.974 0.563 2.995 0.1401 -0.4796 0.4458 +33456TIP3 OH254990 1.671 8.813 19.609 -0.3235 0.6066 0.3528 +33456TIP3 H154991 1.718 8.741 19.566 0.4255 1.0852 0.3479 +33456TIP3 H254992 1.636 8.866 19.537 -0.1728 0.6930 0.3411 +33457TIP3 OH254993 10.150 6.849 2.752 -0.7314 0.3445 0.3189 +33457TIP3 H154994 10.090 6.901 2.698 1.1097 -1.4410 -3.8699 +33457TIP3 H254995 10.135 6.759 2.724 2.0757 -0.4355 1.0232 +33458TIP3 OH254996 3.665 5.227 0.090 -0.0669 0.1047 0.5096 +33458TIP3 H154997 3.694 5.299 0.034 -0.2349 1.0946 1.6281 +33458TIP3 H254998 3.681 5.259 0.179 -1.7169 -0.5514 1.0891 +33459TIP3 OH254999 2.496 5.473 2.438 -0.5710 -0.0342 0.0470 +33459TIP3 H155000 2.543 5.474 2.355 -1.2499 0.1714 -0.3416 +33459TIP3 H255001 2.429 5.406 2.427 -0.4757 -0.2104 0.5345 +33460TIP3 OH255002 5.761 11.260 21.396 -0.4587 -0.2089 -0.0541 +33460TIP3 H155003 5.816 11.334 21.367 0.1094 -0.2264 0.9262 +33460TIP3 H255004 5.685 11.264 21.339 -0.1519 0.7708 -0.4328 +33461TIP3 OH255005 6.697 6.914 22.506 -0.0690 0.3055 -0.0462 +33461TIP3 H155006 6.696 6.927 22.412 -1.6731 -1.9647 -0.4113 +33461TIP3 H255007 6.727 6.824 22.519 -1.0421 0.1577 1.5250 +33462TIP3 OH255008 0.867 6.868 1.441 1.0462 -0.1306 0.4310 +33462TIP3 H155009 0.959 6.881 1.419 1.5961 0.7717 2.9223 +33462TIP3 H255010 0.864 6.782 1.483 1.1710 0.5837 2.0038 +33463TIP3 OH255011 9.617 5.634 2.263 -0.1139 0.4389 -0.3064 +33463TIP3 H155012 9.664 5.679 2.333 1.3625 -1.3774 -0.0443 +33463TIP3 H255013 9.657 5.547 2.260 -2.0428 -0.4629 -1.5512 +33464TIP3 OH255014 3.661 5.660 18.865 -0.7953 -0.0620 -0.1802 +33464TIP3 H155015 3.754 5.677 18.879 -1.0557 0.7097 0.6694 +33464TIP3 H255016 3.644 5.687 18.775 -0.2360 -0.0664 -0.2868 +33465TIP3 OH255017 4.050 0.916 1.510 -0.2889 0.3484 -0.3565 +33465TIP3 H155018 4.050 0.896 1.416 1.2035 -1.3213 -0.0721 +33465TIP3 H255019 4.141 0.903 1.537 -1.0548 -1.5142 1.7161 +33466TIP3 OH255020 6.755 1.438 3.041 -0.4039 -0.6481 -0.5495 +33466TIP3 H155021 6.846 1.425 3.014 -0.3383 0.8314 -1.0871 +33466TIP3 H255022 6.759 1.507 3.108 -0.9404 -1.9418 0.8857 +33467TIP3 OH255023 8.762 2.824 1.620 -0.1251 0.4731 0.2127 +33467TIP3 H155024 8.807 2.797 1.700 0.1400 1.1448 0.2956 +33467TIP3 H255025 8.788 2.915 1.607 0.0234 0.2966 -0.7772 +33468TIP3 OH255026 2.385 9.752 0.142 0.0181 0.0880 -0.1089 +33468TIP3 H155027 2.376 9.755 0.238 -0.2984 -1.1679 -0.0827 +33468TIP3 H255028 2.295 9.753 0.110 0.1018 -0.1539 -0.3552 +33469TIP3 OH255029 5.810 5.159 22.302 -0.0393 0.0824 -0.4301 +33469TIP3 H155030 5.798 5.068 22.330 1.3631 -0.5747 -1.8435 +33469TIP3 H255031 5.894 5.185 22.338 -0.3146 0.7592 -0.2506 +33470TIP3 OH255032 4.643 10.098 3.226 0.5876 0.3657 0.2043 +33470TIP3 H155033 4.727 10.095 3.180 0.1906 0.5092 -0.5572 +33470TIP3 H255034 4.642 10.018 3.279 1.4033 0.6044 0.6016 +33471TIP3 OH255035 4.035 1.303 1.291 0.4999 -0.2888 -0.2314 +33471TIP3 H155036 4.123 1.335 1.270 0.1075 0.9895 -0.0206 +33471TIP3 H255037 3.997 1.281 1.206 0.3273 1.0812 -0.5317 +33472TIP3 OH255038 4.277 6.584 4.143 0.0690 -0.0520 -0.2258 +33472TIP3 H155039 4.323 6.607 4.062 0.7483 0.7868 0.3849 +33472TIP3 H255040 4.338 6.526 4.189 -1.1062 -2.1815 -1.1642 +33473TIP3 OH255041 10.539 10.091 1.911 -0.4766 -0.6264 -0.0354 +33473TIP3 H155042 10.628 10.054 1.908 -1.3621 -2.9298 -0.1512 +33473TIP3 H255043 10.550 10.182 1.884 2.1987 -0.0672 2.4165 +33474TIP3 OH255044 10.646 2.823 1.841 0.3691 0.7631 0.1127 +33474TIP3 H155045 10.705 2.834 1.916 -0.5811 1.4170 0.7896 +33474TIP3 H255046 10.575 2.767 1.875 0.9445 -0.6469 -0.8981 +33475TIP3 OH255047 2.738 6.151 4.088 -0.1511 1.4684 -0.0894 +33475TIP3 H155048 2.799 6.143 4.015 1.7171 -0.9720 1.5483 +33475TIP3 H255049 2.671 6.085 4.071 0.5511 0.5553 0.5507 +33476TIP3 OH255050 8.171 8.358 22.484 -0.1954 -0.4771 0.1068 +33476TIP3 H155051 8.156 8.339 22.577 -2.5834 -2.4852 -0.5749 +33476TIP3 H255052 8.121 8.291 22.438 1.5110 0.0050 -2.6764 +33477TIP3 OH255053 2.689 5.245 1.703 0.0971 -0.3457 0.3306 +33477TIP3 H155054 2.613 5.187 1.700 0.9233 -1.4072 -2.0568 +33477TIP3 H255055 2.728 5.239 1.615 1.2985 2.3852 0.5659 +33478TIP3 OH255056 2.951 5.313 2.625 0.2175 -0.2684 -0.4175 +33478TIP3 H155057 2.865 5.330 2.587 0.4868 2.0985 -0.1467 +33478TIP3 H255058 3.013 5.333 2.555 0.5930 0.1229 0.0145 +33479TIP3 OH255059 6.101 9.396 0.537 -0.0923 0.3800 -0.8792 +33479TIP3 H155060 6.022 9.360 0.578 1.1700 -0.2570 1.1147 +33479TIP3 H255061 6.070 9.430 0.452 -2.1302 -1.5966 -1.0353 +33480TIP3 OH255062 10.479 7.290 19.419 -0.1587 -0.0620 0.1690 +33480TIP3 H155063 10.477 7.267 19.326 -0.4203 -0.4178 0.2594 +33480TIP3 H255064 10.504 7.209 19.463 1.0179 0.3814 0.3316 +33481TIP3 OH255065 9.607 7.264 2.667 -0.2077 0.0804 -0.1770 +33481TIP3 H155066 9.654 7.262 2.750 -0.1336 1.4835 -0.1586 +33481TIP3 H255067 9.515 7.253 2.690 -0.0378 -1.3469 -0.0947 +33482TIP3 OH255068 4.541 7.131 4.704 0.1444 0.0722 -0.0416 +33482TIP3 H155069 4.561 7.058 4.763 1.2391 -0.5443 -1.1357 +33482TIP3 H255070 4.450 7.115 4.677 0.3611 -0.8964 -0.2519 +33483TIP3 OH255071 1.991 4.439 0.682 -0.0820 -0.5896 -0.2221 +33483TIP3 H155072 1.961 4.381 0.612 -0.6961 -0.8581 0.2489 +33483TIP3 H255073 2.050 4.386 0.735 -0.7874 -0.8586 0.3150 +33484TIP3 OH255074 3.087 7.420 21.069 -0.2302 -0.1590 0.3367 +33484TIP3 H155075 3.002 7.453 21.039 0.9106 -0.0578 -3.3506 +33484TIP3 H255076 3.093 7.332 21.031 0.7931 -0.6792 1.6420 +33485TIP3 OH255077 6.034 7.467 2.247 -0.2233 -0.3896 0.2470 +33485TIP3 H155078 6.089 7.543 2.228 -0.2288 -0.0069 1.6405 +33485TIP3 H255079 5.984 7.492 2.325 0.1717 -2.0004 1.0705 +33486TIP3 OH255080 11.036 8.772 2.103 0.5714 0.0060 -0.6709 +33486TIP3 H155081 10.951 8.755 2.062 -0.2209 -1.1732 1.2952 +33486TIP3 H255082 11.050 8.866 2.091 -1.0331 0.2271 -1.0287 +33487TIP3 OH255083 2.910 8.941 0.022 -0.4356 -0.1020 -0.2830 +33487TIP3 H155084 2.860 8.918 0.100 -1.0242 0.6941 -0.4109 +33487TIP3 H255085 2.852 8.921 -0.051 -0.2950 0.1451 -0.4681 +33488TIP3 OH255086 4.703 7.307 4.836 0.3362 -0.2266 -0.3778 +33488TIP3 H155087 4.791 7.275 4.819 -0.0009 -0.8252 -1.0637 +33488TIP3 H255088 4.648 7.260 4.773 -0.8951 -1.9978 1.8245 +33489TIP3 OH255089 4.860 6.221 2.234 -0.3855 -0.0021 -0.6125 +33489TIP3 H155090 4.869 6.293 2.172 -0.6795 -0.8447 -1.6582 +33489TIP3 H255091 4.917 6.152 2.199 1.2220 0.2885 1.2797 +33490TIP3 OH255092 1.675 4.637 21.611 0.2990 -0.4239 -0.8038 +33490TIP3 H155093 1.665 4.545 21.634 -0.1966 -0.2546 -0.3451 +33490TIP3 H255094 1.699 4.680 21.693 -0.1606 -0.0338 -0.8687 +33491TIP3 OH255095 6.190 10.214 21.810 -0.0825 0.4199 -0.0397 +33491TIP3 H155096 6.195 10.144 21.875 -0.9050 -1.7401 -2.1492 +33491TIP3 H255097 6.281 10.237 21.791 0.3274 -1.6176 -0.7915 +33492TIP3 OH255098 11.151 3.907 1.758 -0.0361 -0.2439 0.1173 +33492TIP3 H155099 11.143 3.986 1.704 2.0323 0.7767 1.1888 +33492TIP3 H255100 11.140 3.938 1.847 2.1496 -0.8571 0.6740 +33493TIP3 OH255101 7.562 0.370 21.671 -0.0515 -0.1193 -0.2011 +33493TIP3 H155102 7.513 0.290 21.653 0.7178 -0.5599 -0.3984 +33493TIP3 H255103 7.568 0.374 21.766 0.5899 -0.7267 -0.2104 +33494TIP3 OH255104 5.454 6.578 3.648 0.5419 0.2215 -0.5170 +33494TIP3 H155105 5.453 6.490 3.610 0.7859 -0.8378 1.7561 +33494TIP3 H255106 5.383 6.625 3.604 -1.9866 -2.2483 0.6510 +33495TIP3 OH255107 2.982 5.988 1.509 -0.2037 0.4452 -0.1382 +33495TIP3 H155108 2.913 5.923 1.494 0.2233 -0.4591 1.6672 +33495TIP3 H255109 3.061 5.937 1.523 0.6381 1.4578 -1.0129 +33496TIP3 OH255110 8.092 1.531 20.350 0.2120 -0.5166 -0.6251 +33496TIP3 H155111 8.142 1.610 20.372 -2.4642 0.9821 0.4984 +33496TIP3 H255112 8.097 1.477 20.429 -1.6545 0.6352 0.3415 +33497TIP3 OH255113 7.172 6.792 4.558 0.3282 -0.3180 -0.2530 +33497TIP3 H155114 7.222 6.858 4.605 1.1038 -1.5316 0.6839 +33497TIP3 H255115 7.107 6.842 4.508 1.4840 1.1997 -0.3166 +33498TIP3 OH255116 7.709 0.699 2.975 -0.2292 -0.1611 -0.4290 +33498TIP3 H155117 7.654 0.722 2.900 -0.4914 -2.2796 -0.9328 +33498TIP3 H255118 7.652 0.712 3.052 -0.0216 1.8135 -0.5591 +33499TIP3 OH255119 5.070 5.234 0.027 -0.6282 -0.4245 0.8604 +33499TIP3 H155120 5.034 5.193 -0.052 -1.5873 -1.4371 1.7826 +33499TIP3 H255121 5.147 5.183 0.048 -0.7254 -0.5406 0.9310 +33500TIP3 OH255122 4.741 6.540 4.329 0.5353 -0.4075 0.4504 +33500TIP3 H155123 4.759 6.586 4.410 2.7045 0.0160 -0.2152 +33500TIP3 H255124 4.649 6.559 4.311 0.8591 2.1995 1.1309 +33501TIP3 OH255125 4.774 5.999 4.352 0.0343 0.0642 0.3512 +33501TIP3 H155126 4.794 6.017 4.444 0.3908 -0.9838 0.4838 +33501TIP3 H255127 4.678 5.993 4.350 0.0307 -0.0383 0.6840 +33502TIP3 OH255128 2.908 1.992 1.807 0.0154 0.1583 0.0207 +33502TIP3 H155129 2.907 2.022 1.898 2.4384 0.0233 0.1628 +33502TIP3 H255130 2.981 1.930 1.803 -0.5896 -0.5093 -1.8374 +33503TIP3 OH255131 4.718 6.954 4.523 -0.3227 0.1366 -0.0141 +33503TIP3 H155132 4.627 6.939 4.496 0.1577 -0.7630 -1.2321 +33503TIP3 H255133 4.718 7.043 4.559 -1.2040 1.1254 -2.2764 +33504TIP3 OH255134 3.517 5.330 1.946 -0.6193 0.6466 -0.2641 +33504TIP3 H155135 3.460 5.315 2.021 -1.2869 1.6150 -0.5491 +33504TIP3 H255136 3.581 5.259 1.949 -1.7068 -0.3429 0.1898 +33505TIP3 OH255137 6.586 6.448 21.512 -0.8882 -0.7092 -0.8056 +33505TIP3 H155138 6.523 6.510 21.549 -1.7697 -1.6888 -0.6089 +33505TIP3 H255139 6.665 6.500 21.496 -1.2583 0.2254 0.3124 +33506TIP3 OH255140 6.759 5.762 0.848 -0.1438 -0.5185 0.1072 +33506TIP3 H155141 6.699 5.721 0.786 -1.7513 -0.0348 1.2684 +33506TIP3 H255142 6.834 5.703 0.851 -0.4699 -1.0784 -1.4965 +33507TIP3 OH255143 6.209 6.185 2.687 0.8055 -0.2316 0.2711 +33507TIP3 H155144 6.128 6.234 2.704 0.8018 -0.2031 0.1739 +33507TIP3 H255145 6.180 6.095 2.671 0.4965 0.2644 -2.5150 +33508TIP3 OH255146 7.097 7.577 21.259 0.0888 -0.1000 0.1495 +33508TIP3 H155147 7.142 7.635 21.321 -1.5129 1.6787 -0.2463 +33508TIP3 H255148 7.006 7.578 21.287 -0.6680 0.6768 -2.1301 +33509TIP3 OH255149 5.155 9.239 2.117 0.7302 0.5004 0.0456 +33509TIP3 H155150 5.180 9.225 2.026 1.8367 -0.5093 0.4885 +33509TIP3 H255151 5.069 9.283 2.112 0.1000 -0.8183 -1.4588 +33510TIP3 OH255152 2.732 10.966 2.950 0.4693 -0.2781 -0.1005 +33510TIP3 H155153 2.712 10.995 3.039 -1.2187 -0.4470 -0.3844 +33510TIP3 H255154 2.670 11.014 2.895 1.7094 0.0819 -1.2448 +33511TIP3 OH255155 1.991 5.368 1.889 -0.2684 -0.2440 0.2709 +33511TIP3 H155156 1.940 5.345 1.966 -0.9155 -1.0734 -0.3976 +33511TIP3 H255157 2.025 5.456 1.909 -0.2915 -0.5030 1.5520 +33512TIP3 OH255158 4.329 10.034 0.975 -0.0205 0.0005 -0.7639 +33512TIP3 H155159 4.274 10.110 0.994 -0.1786 -0.1279 -0.7087 +33512TIP3 H255160 4.395 10.067 0.914 -0.0758 0.1860 -0.7251 +33513TIP3 OH255161 5.972 9.702 0.040 0.5687 -0.1750 0.0681 +33513TIP3 H155162 5.937 9.731 -0.044 -0.5513 0.5806 0.7579 +33513TIP3 H255163 5.899 9.713 0.101 1.9593 1.4422 1.5851 +33514TIP3 OH255164 4.813 2.758 0.546 0.1268 -0.2582 -0.0580 +33514TIP3 H155165 4.867 2.754 0.624 -0.2676 1.0970 0.3214 +33514TIP3 H255166 4.811 2.851 0.523 -1.7198 -0.2980 -0.2674 +33515TIP3 OH255167 11.245 11.098 20.213 0.2018 -0.2658 -0.1202 +33515TIP3 H155168 11.175 11.130 20.270 -0.8661 -0.0971 -1.4743 +33515TIP3 H255169 11.218 11.009 20.190 0.9924 -0.5958 0.1970 +33516TIP3 OH255170 8.691 10.639 21.929 0.2705 -0.2198 -0.2778 +33516TIP3 H155171 8.629 10.649 22.001 -0.0870 -1.4262 -0.4022 +33516TIP3 H255172 8.776 10.663 21.967 -0.2478 1.5316 -0.1365 +33517TIP3 OH255173 3.768 0.607 21.902 0.4620 0.1679 -0.9792 +33517TIP3 H155174 3.829 0.548 21.858 1.2096 0.9080 -0.9597 +33517TIP3 H255175 3.779 0.587 21.995 -1.0831 -1.3622 -1.0588 +33518TIP3 OH255176 8.801 5.883 4.214 0.1973 -0.6619 -0.1718 +33518TIP3 H155177 8.754 5.848 4.138 0.5756 -0.1093 -0.6637 +33518TIP3 H255178 8.877 5.928 4.177 -0.8497 1.6726 0.3344 +33519TIP3 OH255179 10.419 0.365 0.886 -0.5737 0.2388 0.0790 +33519TIP3 H155180 10.507 0.331 0.874 -0.0048 1.9727 -1.0489 +33519TIP3 H255181 10.428 0.460 0.879 -2.3633 0.5452 1.1429 +33520TIP3 OH255182 10.900 7.960 3.396 0.2206 -0.1214 0.4283 +33520TIP3 H155183 10.937 7.947 3.308 -1.0632 -0.0045 -0.1588 +33520TIP3 H255184 10.970 7.937 3.455 1.5664 1.0469 -0.6277 +33521TIP3 OH255185 10.323 5.074 3.634 0.3120 0.8426 -0.6026 +33521TIP3 H155186 10.402 5.033 3.670 0.1758 0.3764 -0.8212 +33521TIP3 H255187 10.252 5.040 3.687 0.1662 0.5580 -0.9724 +33522TIP3 OH255188 1.623 5.918 0.768 0.2942 0.4253 0.1130 +33522TIP3 H155189 1.629 6.010 0.740 -2.2210 0.5099 -0.3795 +33522TIP3 H255190 1.564 5.878 0.705 2.5801 -2.0274 -0.6547 +33523TIP3 OH255191 10.414 6.460 1.723 -0.7108 0.5753 0.4166 +33523TIP3 H155192 10.499 6.415 1.720 -1.2017 -0.4243 1.0319 +33523TIP3 H255193 10.437 6.553 1.724 0.3901 0.3212 0.8174 +33524TIP3 OH255194 1.168 6.651 1.302 -0.1865 0.2829 -0.3596 +33524TIP3 H155195 1.140 6.743 1.307 1.5882 0.8189 0.3322 +33524TIP3 H255196 1.184 6.626 1.393 0.1799 -0.4443 -0.6190 +33525TIP3 OH255197 8.397 3.157 0.764 0.3644 -1.1832 -0.3213 +33525TIP3 H155198 8.439 3.237 0.732 -0.0205 -1.7075 -2.2877 +33525TIP3 H255199 8.453 3.128 0.836 1.8488 -0.4171 -1.1124 +33526TIP3 OH255200 10.385 1.521 1.676 0.0418 -0.5568 -0.2221 +33526TIP3 H155201 10.330 1.447 1.648 -0.5116 0.4103 -1.8831 +33526TIP3 H255202 10.462 1.516 1.620 1.0399 -1.1050 1.1565 +33527TIP3 OH255203 7.862 2.622 1.851 0.1950 0.6403 0.2916 +33527TIP3 H155204 7.848 2.533 1.884 -1.3700 0.9919 0.6453 +33527TIP3 H255205 7.849 2.614 1.756 -0.4721 0.5810 0.3836 +33528TIP3 OH255206 5.927 3.201 1.866 -0.3619 -0.2526 0.3886 +33528TIP3 H155207 5.894 3.248 1.943 0.3066 1.7526 -0.4968 +33528TIP3 H255208 6.008 3.160 1.895 -0.4102 0.0098 0.8944 +33529TIP3 OH255209 11.272 3.600 0.143 0.7623 0.6908 -0.2368 +33529TIP3 H155210 11.234 3.669 0.088 -0.9896 1.6819 2.0263 +33529TIP3 H255211 11.362 3.628 0.159 1.4265 0.2129 -2.7238 +33530TIP3 OH255212 4.084 9.386 21.077 0.3962 0.5216 0.3604 +33530TIP3 H155213 4.064 9.293 21.068 -1.5124 0.9728 -0.4912 +33530TIP3 H255214 4.178 9.392 21.056 0.6102 -1.2044 0.6087 +33531TIP3 OH255215 8.698 7.490 20.041 -0.4257 -0.0454 -0.2124 +33531TIP3 H155216 8.681 7.471 20.133 0.1209 -0.2547 -0.1470 +33531TIP3 H255217 8.764 7.560 20.043 2.8553 -2.8328 -0.3415 +33532TIP3 OH255218 4.092 8.686 3.759 0.3284 0.1576 0.3904 +33532TIP3 H155219 4.022 8.713 3.817 -0.4895 -0.6964 -0.1689 +33532TIP3 H255220 4.055 8.612 3.709 1.0830 0.6888 -1.0125 +33533TIP3 OH255221 4.658 2.141 2.288 0.2295 -0.1420 -1.2743 +33533TIP3 H155222 4.718 2.179 2.224 0.2480 0.2082 -1.0507 +33533TIP3 H255223 4.649 2.049 2.261 -0.1298 0.1106 -2.0498 +33534TIP3 OH255224 7.679 11.174 18.865 0.3619 -0.1679 -0.2689 +33534TIP3 H155225 7.592 11.213 18.858 -0.2258 -1.3451 0.2841 +33534TIP3 H255226 7.725 11.204 18.787 -0.2768 1.0860 -0.1921 +33535TIP3 OH255227 5.401 3.609 22.268 -0.7058 0.8400 -0.3945 +33535TIP3 H155228 5.391 3.515 22.251 -1.3285 1.0733 -1.3994 +33535TIP3 H255229 5.493 3.619 22.291 -0.3278 0.1586 -1.5343 +33536TIP3 OH255230 7.304 2.263 0.860 0.7393 0.0795 0.6498 +33536TIP3 H155231 7.305 2.279 0.955 -0.9792 0.6169 0.6059 +33536TIP3 H255232 7.281 2.347 0.821 -2.9442 -1.0033 0.0755 +33537TIP3 OH255233 6.156 3.857 0.864 0.3303 0.0527 0.0229 +33537TIP3 H155234 6.113 3.844 0.779 2.6775 -0.6827 -1.1396 +33537TIP3 H255235 6.209 3.936 0.852 0.8524 -0.1789 0.7294 +33538TIP3 OH255236 3.739 4.541 20.447 0.0573 0.1386 0.3806 +33538TIP3 H155237 3.656 4.577 20.475 0.5716 1.7150 -0.0245 +33538TIP3 H255238 3.756 4.469 20.507 -1.5917 -0.2247 0.4481 +33539TIP3 OH255239 9.633 1.016 0.835 0.4121 -0.2208 0.1015 +33539TIP3 H155240 9.651 0.950 0.768 -1.1808 -0.6055 0.0140 +33539TIP3 H255241 9.706 1.078 0.829 1.5555 -1.5825 -0.2955 +33540TIP3 OH255242 10.764 6.207 4.092 0.1080 -0.2532 0.3794 +33540TIP3 H155243 10.841 6.264 4.091 0.0710 -0.2053 -0.4111 +33540TIP3 H255244 10.739 6.199 4.000 -0.9328 -0.1339 0.6396 +33541TIP3 OH255245 7.860 3.382 1.231 0.5791 -0.2056 -0.0773 +33541TIP3 H155246 7.869 3.294 1.268 -0.0959 0.8031 2.7484 +33541TIP3 H255247 7.947 3.402 1.196 1.3729 -1.1630 1.2528 +33542TIP3 OH255248 6.360 5.664 20.613 -0.1595 0.1070 -0.3563 +33542TIP3 H155249 6.451 5.645 20.636 0.0757 -0.4136 -1.6688 +33542TIP3 H255250 6.365 5.743 20.560 -0.5281 0.3237 -0.0744 +33543TIP3 OH255251 0.427 6.295 0.716 -0.3930 -0.0418 0.1974 +33543TIP3 H155252 0.356 6.294 0.780 -0.5177 0.6158 0.0703 +33543TIP3 H255253 0.499 6.339 0.761 0.3160 -1.6450 0.7140 +33544TIP3 OH255254 4.678 2.170 21.944 -0.6931 0.0482 -0.8389 +33544TIP3 H155255 4.624 2.150 22.020 -1.9171 -1.5771 -2.0544 +33544TIP3 H255256 4.758 2.120 21.956 -1.2120 -0.8373 -0.9533 +33545TIP3 OH255257 0.827 2.839 2.469 0.7344 -0.4329 0.5570 +33545TIP3 H155258 0.797 2.798 2.550 -3.8450 0.1157 -0.6050 +33545TIP3 H255259 0.849 2.766 2.412 0.7244 -0.9275 1.1694 +33546TIP3 OH255260 1.196 5.048 2.027 -0.1925 -0.1965 0.1434 +33546TIP3 H155261 1.278 5.085 2.061 -0.6719 -0.4233 1.6476 +33546TIP3 H255262 1.135 5.121 2.029 0.3777 0.4579 -2.7171 +33547TIP3 OH255263 2.808 9.680 2.367 0.1689 0.3908 -0.4466 +33547TIP3 H155264 2.814 9.637 2.282 -1.7469 0.2794 -0.5724 +33547TIP3 H255265 2.716 9.667 2.394 0.0089 2.7989 0.3541 +33548TIP3 OH255266 10.378 9.221 3.153 -0.0350 0.2377 -0.3420 +33548TIP3 H155267 10.445 9.160 3.122 0.3201 -0.6578 1.9668 +33548TIP3 H255268 10.370 9.285 3.083 2.0188 -0.5827 -1.4242 +33549TIP3 OH255269 3.405 0.158 1.863 -0.3897 -0.5694 -0.2616 +33549TIP3 H155270 3.481 0.148 1.806 0.2857 1.6966 0.1575 +33549TIP3 H255271 3.358 0.234 1.828 -0.1420 0.6610 1.9055 +33550TIP3 OH255272 0.463 6.149 21.560 0.3127 0.1244 0.1085 +33550TIP3 H155273 0.415 6.067 21.554 -0.1503 0.3542 0.6765 +33550TIP3 H255274 0.489 6.156 21.652 0.6226 0.4612 0.0019 +33551TIP3 OH255275 7.865 6.499 0.617 0.4979 -0.1737 0.0139 +33551TIP3 H155276 7.952 6.474 0.585 0.2433 0.0558 -0.8806 +33551TIP3 H255277 7.878 6.588 0.651 0.4186 0.2453 -1.0079 +33552TIP3 OH255278 0.673 2.077 21.824 0.1880 0.0743 -0.7626 +33552TIP3 H155279 0.586 2.050 21.796 -0.3153 0.5290 0.2927 +33552TIP3 H255280 0.717 1.995 21.847 0.2995 -0.2188 -1.9529 +33553TIP3 OH255281 0.935 7.163 0.126 0.3773 -0.2919 0.5215 +33553TIP3 H155282 0.980 7.199 0.049 -0.3850 0.6383 0.4896 +33553TIP3 H255283 0.846 7.147 0.096 0.5400 -1.6456 0.7267 +33554TIP3 OH255284 8.329 7.019 1.856 0.0531 0.2005 -0.4901 +33554TIP3 H155285 8.331 7.034 1.761 0.5249 2.7739 -0.1236 +33554TIP3 H255286 8.415 6.982 1.876 -0.0423 -0.3424 -1.0248 +33555TIP3 OH255287 8.653 4.899 19.187 -0.1875 0.1253 -0.1671 +33555TIP3 H155288 8.568 4.859 19.204 -0.0399 0.3100 1.0957 +33555TIP3 H255289 8.715 4.827 19.199 -0.1035 0.1862 -0.2371 +33556TIP3 OH255290 9.759 4.983 1.120 -0.1273 -0.1703 -0.3543 +33556TIP3 H155291 9.728 5.035 1.195 0.2285 -2.0406 1.1550 +33556TIP3 H255292 9.853 4.999 1.118 0.0312 -0.9568 0.3090 +33557TIP3 OH255293 0.066 7.460 0.870 -0.2564 0.1532 -0.4116 +33557TIP3 H155294 0.131 7.513 0.917 -1.5288 1.0505 0.3941 +33557TIP3 H255295 0.113 7.380 0.846 1.1379 0.7748 0.1392 +33558TIP3 OH255296 11.511 6.365 20.771 0.3716 0.1697 -0.1734 +33558TIP3 H155297 11.423 6.329 20.784 0.8456 -1.5790 -1.4732 +33558TIP3 H255298 11.506 6.454 20.807 -1.4017 -0.5085 1.4309 +33559TIP3 OH255299 7.681 7.127 2.075 -0.0108 -0.4531 -0.3854 +33559TIP3 H155300 7.612 7.188 2.101 -1.3733 -0.7872 -2.9532 +33559TIP3 H255301 7.760 7.181 2.070 -0.3476 0.2423 1.1401 +33560TIP3 OH255302 0.599 6.564 1.934 -0.8495 0.5932 0.3159 +33560TIP3 H155303 0.534 6.606 1.879 -1.0591 0.7790 0.6969 +33560TIP3 H255304 0.566 6.475 1.948 0.8985 -0.6721 -2.6999 +33561TIP3 OH255305 5.748 4.774 0.864 -0.3422 -0.0297 -0.7017 +33561TIP3 H155306 5.743 4.689 0.909 -2.8091 0.9227 1.0774 +33561TIP3 H255307 5.707 4.758 0.779 0.5035 -0.9258 -0.9564 +33562TIP3 OH255308 1.498 9.247 3.829 0.3467 -0.4246 0.8167 +33562TIP3 H155309 1.474 9.211 3.914 -1.1688 -1.2571 0.0825 +33562TIP3 H255310 1.415 9.254 3.782 1.0057 1.1051 -0.2065 +33563TIP3 OH255311 1.983 0.164 1.578 0.5139 0.2430 0.3318 +33563TIP3 H155312 2.004 0.222 1.651 0.2088 -0.8490 1.3057 +33563TIP3 H255313 2.063 0.163 1.525 1.9780 -1.5014 2.4063 +33564TIP3 OH255314 9.999 2.000 21.199 0.0683 0.2139 -0.1733 +33564TIP3 H155315 10.006 2.021 21.292 -1.0443 -1.1051 0.2275 +33564TIP3 H255316 10.081 1.956 21.178 0.1543 0.1607 0.2710 +33565TIP3 OH255317 6.511 2.846 1.241 -0.1084 -0.0296 -0.1425 +33565TIP3 H155318 6.478 2.763 1.276 -0.8121 0.6528 0.8996 +33565TIP3 H255319 6.604 2.847 1.263 -0.7412 0.9244 3.0254 +33566TIP3 OH255320 5.589 7.571 1.709 0.7928 -0.1007 0.0365 +33566TIP3 H155321 5.675 7.612 1.715 0.6902 0.1568 -0.2448 +33566TIP3 H255322 5.605 7.487 1.666 0.8691 0.0420 -0.2126 +33567TIP3 OH255323 6.599 10.981 2.670 -0.5007 -0.4204 0.5537 +33567TIP3 H155324 6.627 10.971 2.579 -0.4897 -1.0779 0.6277 +33567TIP3 H255325 6.666 10.935 2.721 -0.5923 -0.1873 0.8890 +33568TIP3 OH255326 6.385 8.354 3.081 0.0830 -0.0008 -0.0998 +33568TIP3 H155327 6.331 8.280 3.108 -1.1671 0.9143 0.0079 +33568TIP3 H255328 6.378 8.355 2.985 0.1651 -0.0859 -0.1058 +33569TIP3 OH255329 0.523 3.203 2.808 -0.1196 0.0637 0.0790 +33569TIP3 H155330 0.566 3.164 2.884 0.0001 -0.8158 -0.4256 +33569TIP3 H255331 0.494 3.128 2.756 1.9379 0.5828 -1.9721 +33570TIP3 OH255332 7.202 10.512 0.654 -0.6550 -0.6335 0.3357 +33570TIP3 H155333 7.158 10.560 0.724 -3.8591 0.9830 -2.4738 +33570TIP3 H255334 7.152 10.430 0.645 0.8985 -1.7089 1.0594 +33571TIP3 OH255335 9.110 9.933 0.883 -0.8766 -0.3070 -0.2880 +33571TIP3 H155336 9.052 9.865 0.848 -0.0339 -1.9459 1.3431 +33571TIP3 H255337 9.195 9.915 0.843 -0.8831 0.4727 -0.6683 +33572TIP3 OH255338 5.742 7.205 22.163 -0.4336 -0.2075 0.3908 +33572TIP3 H155339 5.663 7.246 22.199 -1.5980 -2.9712 1.2652 +33572TIP3 H255340 5.730 7.210 22.068 0.2319 2.7099 0.3903 +33573TIP3 OH255341 2.991 2.394 2.637 0.3248 -0.3144 0.0265 +33573TIP3 H155342 3.017 2.394 2.545 -0.1024 1.5770 -0.1419 +33573TIP3 H255343 2.996 2.303 2.664 2.0528 -0.6891 -1.4141 +33574TIP3 OH255344 5.016 0.773 20.000 0.5205 -0.0961 0.1845 +33574TIP3 H155345 4.924 0.786 20.024 -0.3008 -0.3252 -2.5251 +33574TIP3 H255346 5.013 0.729 19.915 3.1346 0.6803 -0.4037 +33575TIP3 OH255347 6.693 2.259 20.365 -0.1162 0.1906 0.2096 +33575TIP3 H155348 6.692 2.334 20.423 -0.1150 -0.2686 0.8155 +33575TIP3 H255349 6.634 2.283 20.293 -1.8961 -0.0937 1.5105 +33576TIP3 OH255350 7.460 0.865 1.859 0.0368 -0.1530 -0.3891 +33576TIP3 H155351 7.372 0.864 1.821 0.2266 -0.9482 -0.8406 +33576TIP3 H255352 7.503 0.788 1.822 0.4764 -0.5540 0.8901 +33577TIP3 OH255353 6.421 6.380 2.737 -0.6072 0.4818 0.3830 +33577TIP3 H155354 6.382 6.336 2.662 0.6542 1.0952 -0.6699 +33577TIP3 H255355 6.357 6.447 2.761 -0.7894 0.6428 -0.5008 +33578TIP3 OH255356 10.781 5.369 19.554 -0.0510 -0.7002 0.1554 +33578TIP3 H155357 10.776 5.431 19.627 1.1653 0.1977 -0.4978 +33578TIP3 H255358 10.697 5.379 19.509 -1.2341 -1.9898 1.9560 +33579TIP3 OH255359 2.914 2.289 22.082 0.3981 0.8120 -0.2166 +33579TIP3 H155360 2.849 2.260 22.147 -0.5734 0.5381 -1.2715 +33579TIP3 H255361 2.929 2.211 22.028 1.0264 1.0954 -0.4475 +33580TIP3 OH255362 1.981 11.019 20.261 -0.3161 0.1832 0.7591 +33580TIP3 H155363 1.901 11.072 20.262 -0.2838 0.2436 0.1139 +33580TIP3 H255364 1.979 10.973 20.345 -0.7663 0.5713 0.9696 +33581TIP3 OH255365 4.267 0.336 2.755 -0.2529 0.1995 0.2451 +33581TIP3 H155366 4.305 0.266 2.703 -1.2922 0.6279 -1.1558 +33581TIP3 H255367 4.213 0.385 2.693 -0.0419 1.8663 1.3252 +33582TIP3 OH255368 9.519 1.852 21.153 -0.2622 -0.0728 0.0165 +33582TIP3 H155369 9.519 1.865 21.248 0.6962 -2.2947 0.3870 +33582TIP3 H255370 9.610 1.831 21.132 -0.6480 -0.5801 -1.2321 +33583TIP3 OH255371 3.466 6.549 22.021 -0.2618 -0.0713 0.1914 +33583TIP3 H155372 3.380 6.556 21.980 -0.1488 1.6058 0.1513 +33583TIP3 H255373 3.454 6.586 22.109 0.5224 0.7059 -0.0091 +33584TIP3 OH255374 4.546 10.805 19.303 -0.5179 -0.0086 -0.3468 +33584TIP3 H155375 4.532 10.870 19.234 -2.1753 0.3912 0.3177 +33584TIP3 H255376 4.640 10.787 19.300 -0.4915 0.1802 -2.5179 +33585TIP3 OH255377 8.057 4.961 2.438 0.0466 0.3508 -0.6587 +33585TIP3 H155378 8.123 4.940 2.372 1.7722 2.4697 0.3065 +33585TIP3 H255379 8.035 4.876 2.477 2.0707 -0.4514 -1.1269 +33586TIP3 OH255380 1.045 4.991 0.809 -0.4738 -0.7250 -0.0164 +33586TIP3 H155381 0.971 5.040 0.846 -1.2025 -1.8401 0.0425 +33586TIP3 H255382 1.025 4.984 0.716 -1.8030 -3.2379 0.3774 +33587TIP3 OH255383 10.044 3.733 20.169 -0.6135 -0.1827 -0.2385 +33587TIP3 H155384 10.053 3.690 20.084 -0.7802 -2.2073 0.6988 +33587TIP3 H255385 9.961 3.701 20.204 0.8547 -1.8984 1.9508 +33588TIP3 OH255386 6.995 8.492 1.324 0.3348 -0.3341 -0.3669 +33588TIP3 H155387 6.987 8.576 1.370 -0.8370 0.4287 -1.8851 +33588TIP3 H255388 6.911 8.449 1.339 1.0602 -1.4383 0.7059 +33589TIP3 OH255389 3.994 6.825 21.770 0.6661 0.1569 0.4329 +33589TIP3 H155390 4.088 6.827 21.789 1.3601 0.5216 -2.6263 +33589TIP3 H255391 3.984 6.760 21.701 -1.5524 -0.6392 1.3776 +33590TIP3 OH255392 2.067 5.849 20.457 0.0739 -0.4377 -0.1936 +33590TIP3 H155393 2.108 5.900 20.387 0.9780 -0.6463 0.1761 +33590TIP3 H255394 2.137 5.834 20.520 -0.4574 -1.2005 0.2280 +33591TIP3 OH255395 2.681 0.765 19.587 0.0067 -0.3066 0.0348 +33591TIP3 H155396 2.660 0.714 19.665 -0.5925 0.3251 0.2839 +33591TIP3 H255397 2.777 0.766 19.585 0.0405 0.1548 1.0874 +33592TIP3 OH255398 6.537 10.079 20.896 0.3437 -0.0631 -0.3941 +33592TIP3 H155399 6.554 10.005 20.839 2.5004 0.6372 -0.7323 +33592TIP3 H255400 6.442 10.092 20.891 -0.1982 -3.1182 0.1335 +33593TIP3 OH255401 6.972 6.930 4.439 0.4198 -0.0566 0.3573 +33593TIP3 H155402 6.883 6.903 4.461 0.6081 -0.5986 0.4613 +33593TIP3 H255403 6.961 7.014 4.394 -0.0355 0.5900 1.6372 +33594TIP3 OH255404 5.693 1.095 3.641 -0.3945 -0.3899 0.1620 +33594TIP3 H155405 5.659 1.156 3.706 0.4169 -0.7160 0.9155 +33594TIP3 H255406 5.786 1.087 3.662 -0.0500 -0.2865 -1.2141 +33595TIP3 OH255407 9.718 2.858 20.342 1.5589 0.1192 -0.2670 +33595TIP3 H155408 9.673 2.926 20.392 -2.6242 -2.8863 0.5825 +33595TIP3 H255409 9.700 2.878 20.251 0.5197 0.3182 -0.0280 +33596TIP3 OH255410 6.652 9.542 20.780 0.0210 -0.6199 0.3225 +33596TIP3 H155411 6.671 9.633 20.805 2.2964 -1.3301 1.3844 +33596TIP3 H255412 6.567 9.524 20.820 -0.3106 0.8996 0.3872 +33597TIP3 OH255413 3.516 3.965 19.366 -0.2000 0.4088 0.8758 +33597TIP3 H155414 3.522 3.901 19.295 -3.5070 -0.2662 1.0550 +33597TIP3 H255415 3.570 3.927 19.436 2.1677 0.5131 -0.7719 +33598TIP3 OH255416 7.115 9.236 4.241 -0.7370 0.2578 -0.1088 +33598TIP3 H155417 7.195 9.255 4.192 -1.0328 1.1257 -0.2834 +33598TIP3 H255418 7.074 9.322 4.253 -0.1259 0.2619 2.6173 +33599TIP3 OH255419 2.656 9.417 0.382 0.1699 0.7243 0.1599 +33599TIP3 H155420 2.733 9.475 0.381 0.7470 -0.0352 -0.2739 +33599TIP3 H255421 2.604 9.446 0.307 0.8059 0.2387 -0.4838 +33600TIP3 OH255422 7.576 8.768 2.047 -0.4283 0.3739 0.1155 +33600TIP3 H155423 7.538 8.710 2.113 -2.0538 -0.2882 -1.3143 +33600TIP3 H255424 7.638 8.823 2.096 1.4243 -2.6730 1.5199 +33601TIP3 OH255425 10.013 8.763 20.594 -0.0049 -0.4065 0.0085 +33601TIP3 H155426 10.028 8.682 20.546 0.3560 -0.3936 0.0919 +33601TIP3 H255427 10.006 8.736 20.686 0.6092 -0.3009 0.0946 +33602TIP3 OH255428 1.604 2.483 19.645 -0.0892 -0.3468 -0.4897 +33602TIP3 H155429 1.658 2.452 19.573 -0.9118 -1.0463 -0.8244 +33602TIP3 H255430 1.638 2.570 19.665 1.1068 -0.7392 -0.7240 +33603TIP3 OH255431 5.969 5.236 0.679 -0.0617 0.9296 -0.4802 +33603TIP3 H155432 5.922 5.319 0.676 -1.3989 0.1777 -1.6630 +33603TIP3 H255433 5.911 5.177 0.726 -0.7065 -0.2136 -2.5845 +33604TIP3 OH255434 6.609 6.381 1.676 -0.3015 -0.2705 -0.7048 +33604TIP3 H155435 6.683 6.328 1.646 -0.1370 -0.6959 0.3823 +33604TIP3 H255436 6.531 6.331 1.651 -0.1396 -1.3933 0.8469 +33605TIP3 OH255437 4.477 9.505 20.643 -0.6208 -0.0135 -0.0486 +33605TIP3 H155438 4.387 9.473 20.641 -0.4168 -0.7296 -3.2844 +33605TIP3 H255439 4.528 9.435 20.602 0.9341 1.5868 -0.9869 +33606TIP3 OH255440 7.123 0.430 21.621 0.3627 0.2470 -0.4626 +33606TIP3 H155441 7.200 0.485 21.608 -0.1371 1.2325 0.6130 +33606TIP3 H255442 7.053 0.476 21.574 -0.0316 0.4838 0.3412 +33607TIP3 OH255443 7.119 0.155 18.821 0.4716 -0.0067 -0.4801 +33607TIP3 H155444 7.124 0.063 18.847 0.9013 -0.1098 -0.9139 +33607TIP3 H255445 7.085 0.200 18.898 2.4245 -0.1888 0.5448 +33608TIP3 OH255446 8.559 6.028 20.326 0.7611 -0.1266 -0.5358 +33608TIP3 H155447 8.475 6.032 20.371 0.0776 0.2827 -1.8259 +33608TIP3 H255448 8.585 5.936 20.333 0.1868 -0.2674 -0.1881 +33609TIP3 OH255449 0.699 8.136 22.204 0.3500 -0.0291 0.4358 +33609TIP3 H155450 0.692 8.204 22.271 -0.9024 1.5738 -1.2404 +33609TIP3 H255451 0.792 8.134 22.181 0.6686 -0.0661 1.6193 +33610TIP3 OH255452 6.020 0.233 20.864 0.3269 -0.4095 -0.1174 +33610TIP3 H155453 6.046 0.314 20.907 0.5133 -0.5729 0.0830 +33610TIP3 H255454 5.925 0.238 20.859 0.2858 -0.4749 0.4989 +33611TIP3 OH255455 7.414 4.038 21.736 -0.1715 0.1436 -0.5807 +33611TIP3 H155456 7.444 4.078 21.817 -0.1828 0.4301 -0.7144 +33611TIP3 H255457 7.325 4.009 21.754 -0.3775 0.7172 -0.6604 +33612TIP3 OH255458 8.215 8.722 2.210 0.6588 -0.2525 0.2351 +33612TIP3 H155459 8.269 8.644 2.223 2.9163 1.4228 1.7081 +33612TIP3 H255460 8.152 8.719 2.281 1.1254 -0.4469 0.6488 +33613TIP3 OH255461 10.691 8.606 19.884 -0.2341 0.0741 -0.2849 +33613TIP3 H155462 10.654 8.597 19.796 -2.2149 0.9009 0.3941 +33613TIP3 H255463 10.622 8.572 19.942 0.1555 1.4804 1.0615 +33614TIP3 OH255464 7.942 10.725 3.924 -0.5944 0.5621 0.0974 +33614TIP3 H155465 8.021 10.726 3.979 0.6478 -2.1608 -1.4252 +33614TIP3 H255466 7.877 10.679 3.978 0.3115 -1.2049 -0.2400 +33615TIP3 OH255467 4.985 10.043 1.319 -0.3016 0.4071 0.1260 +33615TIP3 H155468 5.018 9.954 1.309 -0.3227 0.4349 -0.2282 +33615TIP3 H255469 4.932 10.057 1.241 1.0373 1.3032 -0.6573 +33616TIP3 OH255470 3.786 9.629 1.411 0.1958 -0.0635 -0.2288 +33616TIP3 H155471 3.826 9.661 1.331 -0.0970 0.3736 -0.2035 +33616TIP3 H255472 3.697 9.664 1.410 -0.2340 -1.0977 -0.3318 +33617TIP3 OH255473 7.539 1.112 2.773 -0.3515 0.4083 0.3245 +33617TIP3 H155474 7.531 1.068 2.858 -0.0553 -0.6259 -0.1683 +33617TIP3 H255475 7.515 1.045 2.709 0.5722 0.8327 -0.4787 +33618TIP3 OH255476 11.546 10.642 2.776 -0.7355 -0.3196 -0.2334 +33618TIP3 H155477 11.507 10.674 2.695 -0.7731 -2.8529 -1.3377 +33618TIP3 H255478 11.636 10.618 2.751 0.4099 2.0439 1.3760 +33619TIP3 OH255479 8.193 5.695 2.749 0.3801 -0.0000 -0.2633 +33619TIP3 H155480 8.220 5.700 2.658 0.8067 -1.6789 -0.2683 +33619TIP3 H255481 8.119 5.755 2.756 -0.2279 -0.5159 -1.9227 +33620TIP3 OH255482 6.978 8.144 21.762 -0.2359 -0.6462 0.3645 +33620TIP3 H155483 6.916 8.095 21.817 -1.0695 -0.3627 -0.2982 +33620TIP3 H255484 6.994 8.225 21.811 0.6579 -1.2815 1.1606 +33621TIP3 OH255485 8.544 3.354 2.941 -0.0105 -0.8053 -0.2910 +33621TIP3 H155486 8.464 3.305 2.925 0.5899 -2.8043 2.1932 +33621TIP3 H255487 8.514 3.443 2.960 -1.5429 -1.2656 -0.4365 +33622TIP3 OH255488 7.566 6.454 2.337 0.4948 -0.1664 -0.2333 +33622TIP3 H155489 7.627 6.527 2.348 1.8924 -1.1449 -1.1203 +33622TIP3 H255490 7.579 6.400 2.415 2.1881 -1.3121 -1.2208 +33623TIP3 OH255491 6.395 10.958 0.581 -0.7809 -0.0864 -0.0214 +33623TIP3 H155492 6.378 11.051 0.565 0.2698 0.2162 0.5081 +33623TIP3 H255493 6.455 10.932 0.512 0.2117 0.0702 0.7502 +33624TIP3 OH255494 0.284 8.792 1.236 -0.0282 -0.2434 0.3885 +33624TIP3 H155495 0.278 8.874 1.188 -1.5568 -0.7886 -0.4155 +33624TIP3 H255496 0.351 8.742 1.189 -3.1407 -1.7603 -2.8994 +33625TIP3 OH255497 8.078 1.007 20.234 -0.2654 -0.0516 0.0084 +33625TIP3 H155498 8.077 1.072 20.305 -3.7864 1.0732 -0.8711 +33625TIP3 H255499 8.063 0.923 20.278 -1.1083 0.4648 0.7593 +33626TIP3 OH255500 4.658 6.905 0.144 0.1582 0.0010 -0.9520 +33626TIP3 H155501 4.691 6.856 0.070 3.6941 1.2352 -0.3693 +33626TIP3 H255502 4.615 6.982 0.106 -1.2677 -1.1520 -1.7314 +33627TIP3 OH255503 0.683 9.613 3.070 -0.3237 -1.0065 -0.0272 +33627TIP3 H155504 0.749 9.549 3.045 -0.8192 -1.5059 -0.0745 +33627TIP3 H255505 0.699 9.688 3.013 -0.0687 -1.2871 -0.3233 +33628TIP3 OH255506 4.831 10.344 19.346 -0.2161 -0.3035 0.6446 +33628TIP3 H155507 4.868 10.428 19.375 1.1485 -1.1018 1.3113 +33628TIP3 H255508 4.838 10.347 19.251 0.8232 -0.0919 0.7175 +33629TIP3 OH255509 2.117 10.975 1.978 -0.4489 0.2308 -0.0874 +33629TIP3 H155510 2.184 10.920 1.938 -1.4203 -1.3275 0.3569 +33629TIP3 H255511 2.165 11.053 2.008 0.7298 0.2653 -1.8930 +33630TIP3 OH255512 10.493 4.379 2.807 0.1341 -0.2258 -0.1002 +33630TIP3 H155513 10.406 4.361 2.842 0.2387 -1.2321 -0.3151 +33630TIP3 H255514 10.482 4.458 2.754 -0.4511 0.1591 0.5784 +33631TIP3 OH255515 7.167 0.334 2.018 0.0069 -0.3852 -0.5984 +33631TIP3 H155516 7.229 0.273 2.058 -0.7284 -1.4327 -1.0075 +33631TIP3 H255517 7.181 0.417 2.064 0.2763 -1.1420 0.7232 +33632TIP3 OH255518 2.160 3.171 2.384 0.1883 0.6739 -0.6155 +33632TIP3 H155519 2.107 3.092 2.391 2.3875 -1.2882 -3.6425 +33632TIP3 H255520 2.231 3.158 2.447 -0.9419 1.7089 0.9616 +33633TIP3 OH255521 6.270 0.532 0.693 0.1052 -0.0562 1.1648 +33633TIP3 H155522 6.232 0.464 0.637 0.5413 -1.3807 2.3961 +33633TIP3 H255523 6.273 0.610 0.638 0.1639 -1.1882 -0.5221 +33634TIP3 OH255524 2.412 9.841 1.203 0.0635 -0.1789 0.6931 +33634TIP3 H155525 2.496 9.822 1.245 0.6642 1.3149 0.2238 +33634TIP3 H255526 2.424 9.926 1.162 -1.7046 0.0807 0.6283 +33635TIP3 OH255527 6.231 7.651 2.184 0.1951 -0.1640 0.1449 +33635TIP3 H155528 6.252 7.743 2.199 0.2137 0.4008 -2.7885 +33635TIP3 H255529 6.252 7.608 2.267 0.4554 2.3953 1.5155 +33636TIP3 OH255530 10.506 1.920 0.443 0.1417 -0.0673 -0.2407 +33636TIP3 H155531 10.543 1.849 0.496 -0.2499 -0.1000 -0.0074 +33636TIP3 H255532 10.411 1.915 0.458 0.1481 0.8192 0.1728 +33637TIP3 OH255533 8.126 2.508 1.277 0.1304 -0.1341 0.9093 +33637TIP3 H155534 8.164 2.436 1.226 -1.6269 -0.1218 -0.5144 +33637TIP3 H255535 8.166 2.587 1.241 0.4039 -0.2551 0.9458 +33638TIP3 OH255536 9.394 7.257 2.150 -0.2625 -0.5755 -0.1017 +33638TIP3 H155537 9.413 7.291 2.062 1.0590 -0.4136 0.2266 +33638TIP3 H255538 9.474 7.210 2.175 -0.7397 -0.8717 0.9050 +33639TIP3 OH255539 1.826 9.892 3.255 -0.1666 -0.3081 0.4540 +33639TIP3 H155540 1.903 9.858 3.301 1.1341 2.6965 0.6987 +33639TIP3 H255541 1.762 9.909 3.324 0.4714 0.9280 0.7496 +33640TIP3 OH255542 0.703 9.769 22.147 0.0151 -0.0861 -0.1199 +33640TIP3 H155543 0.688 9.858 22.178 1.1697 -0.3056 1.1720 +33640TIP3 H255544 0.796 9.753 22.164 -0.0063 -1.2834 -1.0091 +33641TIP3 OH255545 4.962 1.251 1.571 -0.2822 -0.2337 0.4031 +33641TIP3 H155546 4.929 1.211 1.651 -0.9970 2.4440 1.5333 +33641TIP3 H255547 4.895 1.232 1.505 -0.5806 -0.8759 0.8787 +33642TIP3 OH255548 3.810 5.996 3.843 -0.1309 -0.7688 -0.1933 +33642TIP3 H155549 3.870 5.924 3.824 -0.1000 -1.5467 2.4764 +33642TIP3 H255550 3.783 5.982 3.934 -4.0950 -0.2561 -1.0722 +33643TIP3 OH255551 9.427 6.004 19.596 0.1892 0.0564 -0.0923 +33643TIP3 H155552 9.439 6.086 19.548 -0.0524 -0.9299 -1.9194 +33643TIP3 H255553 9.514 5.984 19.631 0.2666 1.0429 0.3014 +33644TIP3 OH255554 0.232 8.063 19.371 -0.1058 0.1763 -0.3978 +33644TIP3 H155555 0.211 7.989 19.429 -2.6435 1.7221 0.8566 +33644TIP3 H255556 0.323 8.049 19.347 -0.2507 -2.9363 0.3788 +33645TIP3 OH255557 7.594 1.050 19.700 0.4763 0.1479 -0.5399 +33645TIP3 H155558 7.644 1.130 19.713 -1.0040 1.3054 -1.7085 +33645TIP3 H255559 7.506 1.079 19.677 -0.8709 -1.8111 1.6549 +33646TIP3 OH255560 0.941 9.790 0.054 -0.8651 -0.2214 -0.0884 +33646TIP3 H155561 0.917 9.711 0.102 0.1537 -0.8510 -0.5661 +33646TIP3 H255562 0.940 9.763 -0.038 -0.9708 0.4509 -0.2895 +33647TIP3 OH255563 10.535 0.059 2.250 -0.8105 -0.2900 0.2637 +33647TIP3 H155564 10.467 0.013 2.199 -1.8633 -1.0287 2.2356 +33647TIP3 H255565 10.575 -0.010 2.303 0.5559 0.3931 0.1484 +33648TIP3 OH255566 8.309 9.060 20.474 -0.3932 0.2390 -0.4323 +33648TIP3 H155567 8.296 8.972 20.509 -0.7261 0.3123 -0.3693 +33648TIP3 H255568 8.296 9.118 20.550 1.5041 0.2672 -0.0699 +33649TIP3 OH255569 2.333 5.548 3.051 0.1384 0.0786 0.3146 +33649TIP3 H155570 2.386 5.522 3.127 0.7272 2.3359 0.7634 +33649TIP3 H255571 2.349 5.480 2.986 1.2170 -0.8586 1.4976 +33650TIP3 OH255572 1.985 4.988 0.929 -0.0143 0.2583 0.3280 +33650TIP3 H155573 2.032 5.069 0.944 -0.5976 0.3537 1.7455 +33650TIP3 H255574 1.893 5.011 0.943 -0.4911 -0.0551 -1.8192 +33651TIP3 OH255575 10.202 10.136 21.766 -0.5465 -0.4236 0.2960 +33651TIP3 H155576 10.163 10.128 21.679 -0.4896 0.4954 0.1808 +33651TIP3 H255577 10.271 10.070 21.767 -0.7225 -0.6248 -0.2621 +33652TIP3 OH255578 10.210 8.031 21.779 -0.0299 0.0919 0.1388 +33652TIP3 H155579 10.117 8.026 21.800 0.0785 -0.0112 0.6101 +33652TIP3 H255580 10.238 8.115 21.816 0.4463 -0.6655 1.5894 +33653TIP3 OH255581 0.724 7.007 3.728 -0.2995 -0.2286 0.0271 +33653TIP3 H155582 0.792 6.994 3.795 -1.0681 -0.1308 0.8461 +33653TIP3 H255583 0.730 6.930 3.672 -1.8214 -2.0352 2.1581 +33654TIP3 OH255584 2.168 2.720 21.306 -0.1125 0.3547 0.3788 +33654TIP3 H155585 2.142 2.765 21.386 -2.3432 0.8329 -0.5599 +33654TIP3 H255586 2.095 2.661 21.286 0.5831 -0.0694 -1.0734 +33655TIP3 OH255587 3.122 4.820 21.146 -0.6613 0.2361 -0.2415 +33655TIP3 H155588 3.196 4.819 21.086 -1.1354 -0.5202 -0.8384 +33655TIP3 H255589 3.140 4.892 21.206 0.5672 0.0453 -0.3582 +33656TIP3 OH255590 10.548 6.949 21.789 0.2752 -0.3773 -0.2429 +33656TIP3 H155591 10.558 7.035 21.747 0.6456 -1.1025 -1.7206 +33656TIP3 H255592 10.620 6.897 21.753 -1.2432 -1.9538 -1.1470 +33657TIP3 OH255593 4.033 8.330 3.056 -0.0412 0.0178 -0.3371 +33657TIP3 H155594 4.087 8.362 2.984 1.1612 0.6831 0.8146 +33657TIP3 H255595 4.094 8.280 3.111 -1.0112 -0.7897 0.0341 +33658TIP3 OH255596 7.730 0.736 18.596 -0.2771 -0.3740 0.4854 +33658TIP3 H155597 7.806 0.742 18.539 0.1334 0.3450 1.0766 +33658TIP3 H255598 7.756 0.785 18.675 -1.5077 0.2857 0.5079 +33659TIP3 OH255599 0.668 11.603 18.830 0.3984 0.5008 0.0536 +33659TIP3 H155600 0.711 11.532 18.783 1.5484 -0.0568 1.8357 +33659TIP3 H255601 0.616 11.559 18.898 -0.3170 1.3095 0.0547 +33660TIP3 OH255602 3.036 0.464 0.160 -0.1406 -0.3138 -0.4700 +33660TIP3 H155603 3.056 0.373 0.184 -0.1631 -0.0914 0.4157 +33660TIP3 H255604 3.077 0.517 0.228 -0.6344 0.3135 -0.6513 +33661TIP3 OH255605 7.411 2.085 20.593 0.3726 0.9607 -0.0502 +33661TIP3 H155606 7.461 2.059 20.516 -0.1726 -0.4654 0.0369 +33661TIP3 H255607 7.473 2.079 20.665 -0.1728 -2.4201 0.3211 +33662TIP3 OH255608 2.245 9.172 3.399 -0.0197 0.0176 0.6620 +33662TIP3 H155609 2.305 9.124 3.342 0.3630 0.1056 0.9810 +33662TIP3 H255610 2.158 9.154 3.364 0.2012 -0.0328 0.1333 +33663TIP3 OH255611 6.150 1.402 0.760 0.2690 0.3590 -0.0219 +33663TIP3 H155612 6.245 1.406 0.749 0.1302 0.8567 -1.2523 +33663TIP3 H255613 6.125 1.317 0.724 0.2625 0.1524 0.4653 +33664TIP3 OH255614 2.103 6.668 20.439 -0.0014 -0.5765 0.9738 +33664TIP3 H155615 2.191 6.687 20.470 -0.1754 0.6021 0.8266 +33664TIP3 H255616 2.065 6.612 20.507 0.6651 -0.6294 1.3149 +33665TIP3 OH255617 5.385 6.621 1.678 -0.0777 -0.3476 -0.3325 +33665TIP3 H155618 5.366 6.715 1.669 1.4715 0.0060 -0.1487 +33665TIP3 H255619 5.302 6.578 1.656 -1.3539 1.1050 1.3599 +33666TIP3 OH255620 10.032 2.423 1.843 0.1435 0.6851 -0.4402 +33666TIP3 H155621 10.088 2.410 1.919 1.4019 -1.9989 -1.6807 +33666TIP3 H255622 10.083 2.478 1.785 1.4740 -1.3842 -1.3742 +33667TIP3 OH255623 3.002 3.189 2.509 0.0778 0.6059 -0.3988 +33667TIP3 H155624 2.957 3.110 2.537 0.1764 0.6289 -0.1788 +33667TIP3 H255625 3.089 3.182 2.547 0.2728 0.5495 -0.8410 +33668TIP3 OH255626 7.299 9.153 21.606 0.3568 -0.2302 0.2351 +33668TIP3 H155627 7.305 9.245 21.583 1.2016 0.2086 1.9805 +33668TIP3 H255628 7.322 9.106 21.526 -2.0609 0.9781 -1.2747 +33669TIP3 OH255629 1.756 2.831 0.896 -0.6679 0.2924 -0.0696 +33669TIP3 H155630 1.821 2.803 0.960 -0.1745 -0.6669 -0.9731 +33669TIP3 H255631 1.682 2.772 0.910 -1.3406 1.3296 0.9019 +33670TIP3 OH255632 5.563 8.501 3.930 0.1522 -0.7728 0.1926 +33670TIP3 H155633 5.634 8.460 3.980 -0.9746 -1.5787 1.1988 +33670TIP3 H255634 5.542 8.581 3.979 -0.5779 -1.2761 0.7300 +33671TIP3 OH255635 9.811 2.255 1.508 0.1149 -0.3363 0.7936 +33671TIP3 H155636 9.905 2.258 1.491 -0.0176 1.3582 0.1874 +33671TIP3 H255637 9.788 2.345 1.533 -1.3300 -0.7443 1.0449 +33672TIP3 OH255638 10.903 10.146 2.533 0.0459 0.3866 0.0386 +33672TIP3 H155639 10.869 10.208 2.598 -0.7814 0.4158 -0.4045 +33672TIP3 H255640 10.897 10.061 2.575 1.8280 0.6471 0.9118 +33673TIP3 OH255641 5.864 3.082 0.988 -0.1420 0.5337 -0.3483 +33673TIP3 H155642 5.856 3.155 0.927 0.2305 1.7724 1.0165 +33673TIP3 H255643 5.957 3.061 0.989 -0.3720 -0.6987 -1.5066 +33674TIP3 OH255644 6.511 5.932 20.883 -0.1577 -0.0517 -0.0947 +33674TIP3 H155645 6.456 6.003 20.916 -0.7946 -0.5191 -0.1454 +33674TIP3 H255646 6.468 5.852 20.914 -2.0615 -0.6745 -3.8328 +33675TIP3 OH255647 6.301 5.413 19.813 0.1034 0.1769 0.6087 +33675TIP3 H155648 6.303 5.506 19.836 0.4076 0.7372 -1.4485 +33675TIP3 H255649 6.393 5.386 19.816 0.0440 0.0132 0.9462 +33676TIP3 OH255650 2.818 5.240 1.470 0.3176 0.6450 -0.0443 +33676TIP3 H155651 2.768 5.317 1.440 -0.7050 -0.2451 -0.7091 +33676TIP3 H255652 2.821 5.183 1.394 1.8810 0.3988 0.1699 +33677TIP3 OH255653 1.763 3.704 22.136 -0.0140 -0.3479 0.6940 +33677TIP3 H155654 1.699 3.722 22.205 -0.8840 -0.5381 -0.0440 +33677TIP3 H255655 1.727 3.745 22.058 1.0868 0.0895 0.3933 +33678TIP3 OH255656 6.016 0.704 0.873 -0.2192 -0.3098 0.3373 +33678TIP3 H155657 6.003 0.675 0.963 -0.3196 -0.6271 0.2197 +33678TIP3 H255658 6.025 0.624 0.822 1.1247 -0.1182 0.2433 +33679TIP3 OH255659 6.693 8.881 3.577 -0.1207 0.3366 -0.1046 +33679TIP3 H155660 6.788 8.881 3.589 -0.2035 -0.5254 0.6641 +33679TIP3 H255661 6.677 8.809 3.515 -0.3506 -0.1981 0.5649 +33680TIP3 OH255662 8.641 10.113 22.306 0.4469 0.4926 -0.0560 +33680TIP3 H155663 8.656 10.045 22.371 -2.1485 1.3985 1.6781 +33680TIP3 H255664 8.699 10.184 22.332 -0.4414 0.7798 1.2420 +33681TIP3 OH255665 8.768 3.158 20.632 0.2378 0.4962 -0.5081 +33681TIP3 H155666 8.809 3.207 20.702 -1.4614 0.0226 0.8719 +33681TIP3 H255667 8.682 3.198 20.621 0.2846 0.2488 -2.0018 +33682TIP3 OH255668 0.662 6.198 3.132 -0.0221 -0.2169 0.0616 +33682TIP3 H155669 0.690 6.240 3.213 1.5260 -0.9371 -0.0491 +33682TIP3 H255670 0.644 6.107 3.158 -0.6889 -0.1593 -0.1898 +33683TIP3 OH255671 0.505 1.786 21.934 -0.2489 -0.1365 0.2423 +33683TIP3 H155672 0.455 1.859 21.970 -0.2936 -0.6128 1.1600 +33683TIP3 H255673 0.460 1.764 21.852 -0.8893 0.1571 0.5131 +33684TIP3 OH255674 10.768 4.387 2.662 0.0317 0.5433 -0.5110 +33684TIP3 H155675 10.740 4.388 2.571 -0.5911 -0.9085 -0.3728 +33684TIP3 H255676 10.686 4.393 2.712 -0.2570 -3.7715 -0.0935 +33685TIP3 OH255677 11.082 3.373 1.830 0.4739 0.0891 -0.0593 +33685TIP3 H155678 11.116 3.387 1.741 0.3338 2.1449 0.1790 +33685TIP3 H255679 11.160 3.366 1.885 0.5757 -1.6515 -0.3474 +33686TIP3 OH255680 1.946 1.946 19.990 0.4103 0.0222 -0.0757 +33686TIP3 H155681 1.866 1.998 19.996 0.3672 0.3816 -2.7123 +33686TIP3 H255682 2.000 1.979 20.062 -0.4817 2.2132 -0.3089 +33687TIP3 OH255683 3.072 5.231 2.400 0.4169 0.3933 0.4124 +33687TIP3 H155684 3.137 5.301 2.389 -0.6023 1.0921 -1.7036 +33687TIP3 H255685 3.008 5.246 2.331 -1.2358 -1.1503 1.5020 +33688TIP3 OH255686 3.634 8.556 2.489 0.5145 -0.0547 0.7686 +33688TIP3 H155687 3.663 8.559 2.580 1.2793 1.3438 0.4964 +33688TIP3 H255688 3.707 8.591 2.439 -0.8098 1.5136 -0.1490 +33689TIP3 OH255689 9.483 6.556 21.937 -0.0017 -0.2478 -0.2708 +33689TIP3 H155690 9.471 6.616 21.863 -1.3462 -0.1914 -0.0424 +33689TIP3 H255691 9.526 6.608 22.004 -0.4327 0.2401 -0.3646 +33690TIP3 OH255692 10.460 11.175 3.789 0.2798 0.5598 -0.6329 +33690TIP3 H155693 10.550 11.147 3.771 0.2155 -0.9487 1.0827 +33690TIP3 H255694 10.413 11.162 3.707 1.3453 0.1007 -1.1806 +33691TIP3 OH255695 10.419 11.177 2.253 0.1386 0.1174 -0.2347 +33691TIP3 H155696 10.438 11.160 2.345 0.9058 0.3919 -0.3337 +33691TIP3 H255697 10.501 11.158 2.207 0.4612 2.0544 -0.5842 +33692TIP3 OH255698 5.235 9.905 20.110 -0.1619 -0.6863 -0.2397 +33692TIP3 H155699 5.301 9.896 20.041 -0.7131 -2.2080 -0.6064 +33692TIP3 H255700 5.208 9.815 20.129 -1.5315 -0.1434 0.4888 +33693TIP3 OH255701 1.285 11.034 1.304 0.0192 0.6095 0.2732 +33693TIP3 H155702 1.321 10.955 1.264 -0.6051 0.0839 0.7298 +33693TIP3 H255703 1.253 11.086 1.230 -0.3002 0.0642 0.0249 +33694TIP3 OH255704 2.092 9.977 22.096 -0.2789 -0.2282 0.4767 +33694TIP3 H155705 2.050 9.907 22.047 0.4413 -0.6305 0.4323 +33694TIP3 H255706 2.185 9.969 22.076 0.1654 -0.9789 2.5815 +33695TIP3 OH255707 9.389 10.808 19.911 -0.4000 -0.1863 0.3136 +33695TIP3 H155708 9.432 10.894 19.909 0.5990 -0.5906 1.9722 +33695TIP3 H255709 9.303 10.826 19.950 -1.2533 0.4064 -1.7073 +33696TIP3 OH255710 6.280 10.241 2.457 0.3380 0.7000 -0.5773 +33696TIP3 H155711 6.333 10.256 2.379 0.3844 3.0748 -0.1712 +33696TIP3 H255712 6.189 10.250 2.426 0.1852 -1.4616 -0.9022 +33697TIP3 OH255713 1.353 6.184 1.858 0.4967 0.0234 0.6998 +33697TIP3 H155714 1.433 6.231 1.882 0.6214 0.1123 0.1297 +33697TIP3 H255715 1.366 6.096 1.892 0.5785 0.2003 1.1337 +33698TIP3 OH255716 9.946 9.878 2.749 -0.4343 0.1466 -0.4007 +33698TIP3 H155717 9.978 9.801 2.703 -0.7154 0.4552 -1.1241 +33698TIP3 H255718 9.994 9.878 2.832 -0.6551 -0.9696 -0.2644 +33699TIP3 OH255719 9.364 5.914 1.185 0.8296 0.0332 -0.0491 +33699TIP3 H155720 9.359 5.989 1.245 0.2198 -0.3840 0.4282 +33699TIP3 H255721 9.405 5.845 1.236 0.2978 -0.3281 -0.1061 +33700TIP3 OH255722 11.070 1.002 1.815 0.1288 0.0328 -0.0169 +33700TIP3 H155723 11.141 1.024 1.754 0.2265 0.2928 0.1911 +33700TIP3 H255724 11.097 0.919 1.854 0.6483 0.4704 0.5665 +33701TIP3 OH255725 2.806 9.553 22.064 -0.0396 -0.1594 0.1602 +33701TIP3 H155726 2.727 9.577 22.017 -0.1231 -0.8155 -0.0431 +33701TIP3 H255727 2.855 9.635 22.072 -0.4834 0.1455 -0.1932 +33702TIP3 OH255728 2.009 7.882 18.814 -0.0726 0.4752 -0.0810 +33702TIP3 H155729 2.057 7.859 18.893 0.9484 1.7220 -0.3072 +33702TIP3 H255730 1.934 7.823 18.813 -1.2229 1.7410 2.8500 +33703TIP3 OH255731 6.817 8.853 1.097 -0.6321 0.2614 0.1231 +33703TIP3 H155732 6.775 8.779 1.140 -1.3057 -0.0429 -1.0042 +33703TIP3 H255733 6.822 8.827 1.005 0.9449 0.7986 0.0239 +33704TIP3 OH255734 4.270 2.951 4.015 -0.3818 -0.0881 -0.2276 +33704TIP3 H155735 4.345 2.891 4.006 -1.4229 -1.3952 -0.4374 +33704TIP3 H255736 4.196 2.903 3.978 -1.4234 1.0290 0.3316 +33705TIP3 OH255737 8.341 0.277 19.802 0.4243 -0.6468 -0.0119 +33705TIP3 H155738 8.365 0.225 19.879 -1.3532 -0.9628 0.3706 +33705TIP3 H255739 8.373 0.365 19.822 -1.2121 -0.3823 1.7728 +33706TIP3 OH255740 7.955 8.227 22.038 0.1493 0.3266 0.7361 +33706TIP3 H155741 7.939 8.286 22.111 0.8063 0.0569 1.1075 +33706TIP3 H255742 7.961 8.140 22.078 -0.9304 -0.0212 0.1818 +33707TIP3 OH255743 2.174 3.625 21.250 0.2472 0.5274 0.0432 +33707TIP3 H155744 2.085 3.655 21.229 0.9306 0.9186 -2.6220 +33707TIP3 H255745 2.208 3.691 21.310 -0.2606 2.0140 -1.2503 +33708TIP3 OH255746 1.017 10.823 2.442 0.4332 -0.0379 -0.1133 +33708TIP3 H155747 1.088 10.777 2.484 0.4853 -1.2901 -1.5025 +33708TIP3 H255748 1.031 10.915 2.465 2.1456 -0.3316 0.1112 +33709TIP3 OH255749 5.161 7.235 0.091 0.6696 0.0249 0.5269 +33709TIP3 H155750 5.124 7.179 0.023 0.3714 0.3305 0.4348 +33709TIP3 H255751 5.250 7.254 0.060 0.7763 -0.4028 0.5650 +33710TIP3 OH255752 10.480 9.069 21.108 -0.2067 -0.2629 0.2295 +33710TIP3 H155753 10.496 9.049 21.200 0.1806 -0.6908 0.0728 +33710TIP3 H255754 10.566 9.085 21.071 -0.2257 -1.3345 -0.3345 +33711TIP3 OH255755 1.718 11.269 21.956 -0.1185 -0.1582 -0.4988 +33711TIP3 H155756 1.738 11.215 21.880 -0.2661 -0.3451 -0.4049 +33711TIP3 H255757 1.800 11.273 22.006 0.8918 2.3721 -2.1310 +33712TIP3 OH255758 5.716 9.611 2.108 0.1282 0.6531 -0.1934 +33712TIP3 H155759 5.663 9.593 2.031 -0.6449 -1.5974 0.7847 +33712TIP3 H255760 5.656 9.652 2.170 0.8202 2.7514 -0.8022 +33713TIP3 OH255761 6.164 10.146 3.120 -0.3715 -0.6778 0.0984 +33713TIP3 H155762 6.112 10.216 3.161 1.0843 -0.2245 1.2515 +33713TIP3 H255763 6.137 10.067 3.166 -1.3720 -0.7695 -0.5994 +33714TIP3 OH255764 2.757 9.533 3.845 -0.1817 0.5537 0.0280 +33714TIP3 H155765 2.827 9.589 3.813 1.4419 -0.7784 1.1202 +33714TIP3 H255766 2.691 9.536 3.775 2.0853 -0.2109 -2.3227 +33715TIP3 OH255767 7.410 8.647 21.314 -0.2836 0.0912 -0.3941 +33715TIP3 H155768 7.334 8.686 21.357 -0.7893 -1.1606 -0.1135 +33715TIP3 H255769 7.397 8.552 21.324 1.4440 -0.1395 -0.1060 +33716TIP3 OH255770 6.559 9.595 3.253 -0.2622 0.0887 0.0215 +33716TIP3 H155771 6.536 9.538 3.327 0.3357 -1.6791 -1.0897 +33716TIP3 H255772 6.646 9.565 3.226 -0.5152 0.6166 -1.4553 +33717TIP3 OH255773 0.990 5.492 21.098 -0.1485 -0.0437 0.3515 +33717TIP3 H155774 0.948 5.413 21.132 1.4447 -2.0718 -2.0169 +33717TIP3 H255775 0.922 5.558 21.099 -2.2723 -2.1010 0.2347 +33718TIP3 OH255776 4.999 11.079 3.444 0.1705 0.9269 0.0912 +33718TIP3 H155777 4.977 11.116 3.530 -0.5456 2.1342 -0.5912 +33718TIP3 H255778 5.050 11.000 3.465 0.5782 1.5513 1.6117 +33719TIP3 OH255779 11.431 5.256 19.624 0.5025 -0.1251 -0.7414 +33719TIP3 H155780 11.432 5.286 19.533 2.4377 0.1656 -0.6550 +33719TIP3 H255781 11.502 5.304 19.666 0.0723 -0.7613 0.7619 +33720TIP3 OH255782 5.013 7.115 21.643 -0.5947 -0.4396 0.3913 +33720TIP3 H155783 4.997 7.048 21.576 -0.0779 -0.6427 0.4672 +33720TIP3 H255784 4.932 7.118 21.694 -0.7854 -0.6853 0.1062 +33721TIP3 OH255785 8.237 1.135 2.988 -0.1847 0.2086 0.1629 +33721TIP3 H155786 8.327 1.104 2.976 0.5396 2.2997 -0.2741 +33721TIP3 H255787 8.195 1.120 2.903 0.9261 2.6059 -0.9113 +33722TIP3 OH255788 10.906 10.868 3.207 0.1594 -0.1411 0.1098 +33722TIP3 H155789 10.988 10.844 3.250 0.1987 -0.3425 -0.0736 +33722TIP3 H255790 10.912 10.827 3.121 0.7703 1.5716 -0.7041 + 21PRO N55791 9.505 4.816 15.258 -0.2002 0.5595 -0.2090 + 21PRO HN155792 9.519 4.763 15.343 2.9153 -0.2754 -1.1216 + 21PRO HN255793 9.411 4.831 15.225 -0.0931 0.0279 -0.7638 + 21PRO CD55794 9.577 4.741 15.153 -0.5456 1.0087 0.1484 + 21PRO HD155795 9.518 4.707 15.065 -0.3575 1.2640 -0.0755 + 21PRO HD255796 9.624 4.650 15.197 0.2271 1.6639 0.6918 + 21PRO CA55797 9.568 4.948 15.279 0.7736 0.2759 0.3255 + 21PRO HA55798 9.569 4.954 15.386 -1.8218 -3.4175 0.7373 + 21PRO CB55799 9.701 4.950 15.192 -0.0584 0.6378 0.5028 + 21PRO HB155800 9.782 4.916 15.260 -2.1232 -0.3524 2.6107 + 21PRO HB255801 9.720 5.051 15.149 -1.7591 0.5543 -0.5175 + 21PRO CG55802 9.674 4.846 15.094 -0.2258 -0.9695 0.5165 + 21PRO HG155803 9.638 4.894 15.000 -0.9360 1.9194 2.1367 + 21PRO HG255804 9.770 4.805 15.055 0.9793 2.5979 -0.6873 + 21PRO C55805 9.471 5.053 15.241 0.6001 -0.6625 0.5162 + 21PRO O55806 9.374 5.019 15.170 -0.0215 0.3932 -0.6964 + 22ALA N55807 9.497 5.179 15.273 -0.1202 -0.7479 -0.0024 + 22ALA HN55808 9.571 5.204 15.335 -1.2270 -0.4657 1.2341 + 22ALA CA55809 9.424 5.294 15.235 0.1264 -0.2569 0.3905 + 22ALA HA55810 9.367 5.285 15.144 -0.5335 4.0159 0.1758 + 22ALA CB55811 9.324 5.312 15.351 -0.3041 -0.0047 -0.5543 + 22ALA HB155812 9.252 5.229 15.372 1.9761 -2.0779 -0.4725 + 22ALA HB255813 9.249 5.393 15.340 0.4782 0.7655 -0.2660 + 22ALA HB355814 9.379 5.326 15.447 1.4585 -4.2696 -0.7006 + 22ALA C55815 9.500 5.427 15.235 -0.1356 -0.1548 0.0002 + 22ALA O55816 9.584 5.447 15.322 -0.1184 -0.2525 0.1713 + 23PRO N55817 9.462 5.519 15.150 -0.5547 -0.0649 0.0375 + 23PRO CD55818 9.370 5.497 15.042 -0.3531 -1.0700 0.5274 + 23PRO HD155819 9.268 5.473 15.078 -0.6364 1.4703 1.6069 + 23PRO HD255820 9.415 5.420 14.976 0.7418 1.5037 -1.9320 + 23PRO CA55821 9.465 5.664 15.176 -0.3295 -0.0391 0.0201 + 23PRO HA55822 9.566 5.700 15.184 -1.1760 2.1186 2.1367 + 23PRO CB55823 9.381 5.734 15.068 -0.6997 0.6388 0.6366 + 23PRO HB155824 9.428 5.825 15.024 -1.9518 -0.3522 -3.1506 + 23PRO HB255825 9.276 5.757 15.094 -1.5169 -1.9238 -0.1117 + 23PRO CG55826 9.369 5.628 14.964 -0.4445 -0.1181 0.7725 + 23PRO HG155827 9.267 5.636 14.921 0.3320 0.3151 -1.0582 + 23PRO HG255828 9.445 5.619 14.884 -2.3114 -0.0762 -1.0758 + 23PRO C55829 9.413 5.711 15.316 -1.0338 0.2182 0.1925 + 23PRO O55830 9.304 5.678 15.356 0.5372 0.1042 -0.2691 + 24LEU N55831 9.485 5.792 15.391 -0.3735 -0.1005 0.1087 + 24LEU HN55832 9.576 5.818 15.359 0.3947 0.4026 2.4948 + 24LEU CA55833 9.450 5.843 15.520 -0.0216 0.2540 -0.2379 + 24LEU HA55834 9.394 5.771 15.579 -2.0980 2.0042 0.0827 + 24LEU CB55835 9.583 5.882 15.599 0.0254 0.1236 0.3616 + 24LEU HB155836 9.553 5.929 15.695 0.6983 -0.5585 0.9073 + 24LEU HB255837 9.646 5.964 15.558 -0.0047 0.3318 0.7226 + 24LEU CG55838 9.671 5.758 15.621 -0.3978 0.3280 0.3848 + 24LEU HG55839 9.704 5.716 15.524 -4.6707 -0.3419 -0.9663 + 24LEU CD155840 9.792 5.796 15.707 0.1828 0.2200 0.7525 + 24LEU HD1155841 9.875 5.722 15.707 0.9255 1.0414 0.7684 + 24LEU HD1255842 9.750 5.814 15.808 1.5426 0.0048 1.3799 + 24LEU HD1355843 9.837 5.893 15.679 -0.2665 0.1854 -0.1366 + 24LEU CD255844 9.594 5.635 15.687 0.0711 -0.0653 0.5116 + 24LEU HD2155845 9.524 5.591 15.613 2.1975 0.7299 -2.1280 + 24LEU HD2255846 9.543 5.661 15.783 -0.8597 1.6021 -0.3724 + 24LEU HD2355847 9.671 5.559 15.711 -0.1938 -0.3251 0.5517 + 24LEU C55848 9.356 5.957 15.516 -0.5732 0.8077 0.1794 + 24LEU O55849 9.281 5.983 15.608 0.0489 0.6067 -0.6072 + 25PHE N55850 9.352 6.017 15.400 -0.0109 -0.4515 -0.2881 + 25PHE HN55851 9.407 5.983 15.324 -1.7641 -0.5228 -1.5846 + 25PHE CA55852 9.252 6.123 15.364 -0.3622 -0.2300 0.1533 + 25PHE HA55853 9.162 6.113 15.424 -1.1292 2.4873 -0.3770 + 25PHE CB55854 9.315 6.259 15.385 -0.5246 0.0874 -0.2272 + 25PHE HB155855 9.363 6.266 15.485 -2.4789 1.6399 0.6654 + 25PHE HB255856 9.234 6.335 15.391 -0.9874 -0.4770 1.2140 + 25PHE CG55857 9.416 6.305 15.280 0.7390 0.7042 -0.9143 + 25PHE CD155858 9.378 6.372 15.160 0.6012 0.1629 0.6973 + 25PHE HD155859 9.278 6.396 15.126 -0.2829 -2.9183 0.8061 + 25PHE CE155860 9.477 6.417 15.075 -0.3812 0.3627 -0.1682 + 25PHE HE155861 9.466 6.476 14.986 1.4973 1.1955 0.1071 + 25PHE CZ55862 9.614 6.402 15.112 0.4199 -1.3013 -1.1222 + 25PHE HZ55863 9.692 6.447 15.052 1.0214 -1.0984 -0.2058 + 25PHE CD255864 9.548 6.282 15.306 -0.0054 0.0927 0.6999 + 25PHE HD255865 9.581 6.238 15.399 0.9467 -0.0620 0.3021 + 25PHE CE255866 9.644 6.341 15.236 -0.0056 0.0684 -0.1086 + 25PHE HE255867 9.748 6.355 15.262 -0.3754 0.0008 1.4569 + 25PHE C55868 9.216 6.098 15.213 -0.7384 0.0789 -0.0315 + 25PHE O55869 9.297 6.037 15.143 0.1787 -0.0141 0.2553 + 26ASP N55870 9.107 6.154 15.167 0.0023 0.7129 -0.0032 + 26ASP HN55871 9.046 6.193 15.235 1.3054 2.6460 0.1577 + 26ASP CA55872 9.067 6.147 15.029 0.0509 -0.0574 0.1642 + 26ASP HA55873 9.157 6.144 14.969 -0.2398 -0.1463 -0.2728 + 26ASP CB55874 9.021 6.002 14.980 0.3335 -0.1366 0.1497 + 26ASP HB155875 9.085 5.925 15.029 -0.1210 -0.2123 0.6332 + 26ASP HB255876 9.049 6.003 14.873 2.9543 -2.0236 0.6934 + 26ASP CG55877 8.873 5.974 15.011 0.1658 -0.1402 0.3320 + 26ASP OD155878 8.812 5.888 14.943 -0.1034 -0.7111 0.6645 + 26ASP OD255879 8.817 6.031 15.107 -0.0173 0.1879 -0.1014 + 26ASP C55880 9.002 6.264 14.961 -0.1568 0.1674 -0.1922 + 26ASP O55881 9.035 6.388 14.980 0.7486 0.4158 0.2164 + 27VAL N55882 8.916 6.240 14.855 0.1966 0.3325 0.1850 + 27VAL HN55883 8.901 6.144 14.831 2.2385 -0.4088 1.5669 + 27VAL CA55884 8.885 6.334 14.746 0.2545 0.0173 -0.4841 + 27VAL HA55885 8.971 6.395 14.724 1.7526 -1.9956 -0.5457 + 27VAL CB55886 8.832 6.266 14.623 0.3527 0.3172 -1.3722 + 27VAL HB55887 8.775 6.333 14.556 1.0649 3.9069 1.2894 + 27VAL CG155888 8.950 6.206 14.553 0.0573 -0.2303 0.1474 + 27VAL HG1155889 8.933 6.178 14.446 -0.4777 -2.4644 0.7592 + 27VAL HG1255890 8.991 6.111 14.595 0.8173 -0.2385 -0.5710 + 27VAL HG1355891 9.029 6.283 14.539 1.1873 -0.9128 2.2822 + 27VAL CG255892 8.733 6.159 14.671 0.6764 0.3566 0.1904 + 27VAL HG2155893 8.792 6.075 14.715 -1.6971 -1.1060 0.8115 + 27VAL HG2255894 8.675 6.118 14.585 1.2773 0.7597 -0.4053 + 27VAL HG2355895 8.665 6.201 14.748 1.1890 0.4663 0.5827 + 27VAL C55896 8.778 6.424 14.796 0.2065 -0.7164 0.7792 + 27VAL O55897 8.756 6.527 14.726 -0.5255 -0.0890 -0.2835 + 28GLY N55898 8.710 6.391 14.911 0.5193 -0.6636 -0.3090 + 28GLY HN55899 8.735 6.302 14.948 0.8971 -0.7655 -0.7967 + 28GLY CA55900 8.622 6.487 14.987 0.5077 0.2209 0.0384 + 28GLY HA155901 8.562 6.426 15.052 0.8081 -0.5290 -0.3715 + 28GLY HA255902 8.564 6.548 14.919 1.6379 0.0724 -1.0982 + 28GLY C55903 8.697 6.582 15.073 -0.2720 -0.6066 0.0472 + 28GLY O55904 8.638 6.682 15.112 0.0353 -0.0431 0.6039 + 29GLU N55905 8.819 6.555 15.115 -0.0770 0.4538 0.1767 + 29GLU HN55906 8.867 6.469 15.096 0.0744 0.5705 0.0270 + 29GLU CA55907 8.899 6.649 15.191 0.3564 -0.8994 -0.7747 + 29GLU HA55908 8.830 6.685 15.266 -1.1335 -1.7405 -1.6895 + 29GLU CB55909 9.030 6.600 15.266 0.7202 -0.3525 -0.6651 + 29GLU HB155910 9.095 6.685 15.295 0.0937 -0.3576 0.8693 + 29GLU HB255911 9.072 6.530 15.191 -0.2976 1.0105 -2.5853 + 29GLU CG55912 8.994 6.521 15.399 0.2098 0.2422 0.0336 + 29GLU HG155913 8.930 6.587 15.461 0.1464 -0.5811 0.8612 + 29GLU HG255914 9.086 6.508 15.460 0.9618 -2.5737 -1.5133 + 29GLU CD55915 8.917 6.391 15.396 0.0598 0.5957 0.0801 + 29GLU OE155916 8.977 6.283 15.362 -0.5003 -0.1766 0.3933 + 29GLU OE255917 8.792 6.395 15.415 -0.1953 0.4031 -0.0540 + 29GLU C55918 8.950 6.769 15.104 0.1274 0.3275 -0.0985 + 29GLU O55919 8.970 6.878 15.157 0.7515 -0.0575 0.5136 + 30LEU N55920 8.964 6.749 14.970 -0.0107 -0.2159 0.2421 + 30LEU HN55921 8.946 6.657 14.937 0.2078 0.3544 -1.5515 + 30LEU CA55922 8.997 6.845 14.870 -0.2711 -0.2113 -0.1841 + 30LEU HA55923 9.084 6.900 14.903 1.6439 -3.7461 1.1464 + 30LEU CB55924 9.032 6.783 14.731 -0.2044 0.4376 -0.3420 + 30LEU HB155925 9.089 6.859 14.674 -0.0763 -0.7401 -1.8503 + 30LEU HB255926 8.939 6.755 14.676 0.7201 -0.6063 -1.4200 + 30LEU CG55927 9.116 6.648 14.727 0.3829 -0.4746 -0.0788 + 30LEU HG55928 9.047 6.580 14.781 1.9118 -2.9608 -1.0869 + 30LEU CD155929 9.147 6.581 14.586 -0.1994 -0.3330 -0.0628 + 30LEU HD1155930 9.049 6.546 14.547 -0.4377 -0.3332 0.5248 + 30LEU HD1255931 9.220 6.497 14.587 -0.6513 -0.7242 0.8024 + 30LEU HD1355932 9.189 6.654 14.514 0.4499 -0.8506 -0.2199 + 30LEU CD255933 9.238 6.675 14.812 -0.9413 -0.0435 0.1858 + 30LEU HD2155934 9.314 6.743 14.766 0.0276 -1.0467 0.2566 + 30LEU HD2255935 9.291 6.580 14.835 1.6754 0.6022 -2.4121 + 30LEU HD2355936 9.212 6.709 14.914 -2.5445 0.0152 -0.2170 + 30LEU C55937 8.894 6.950 14.846 0.3750 0.2163 0.0207 + 30LEU O55938 8.908 7.056 14.786 -0.8574 0.1104 -0.5165 + 31LYS N55939 8.773 6.934 14.909 0.1504 0.1923 0.2004 + 31LYS HN55940 8.743 6.852 14.957 -0.6260 0.7653 0.7046 + 31LYS CA55941 8.659 7.018 14.904 -0.3394 -0.5193 0.5267 + 31LYS HA55942 8.681 7.087 14.824 0.7575 -0.0508 1.2105 + 31LYS CB55943 8.537 6.928 14.881 -0.5090 -0.5254 0.3443 + 31LYS HB155944 8.458 7.005 14.898 0.4986 0.8096 -0.7650 + 31LYS HB255945 8.537 6.847 14.956 2.1153 -0.9507 -0.0492 + 31LYS CG55946 8.525 6.863 14.738 0.0368 -0.5158 0.3097 + 31LYS HG155947 8.417 6.839 14.727 -0.1236 1.1133 -2.4997 + 31LYS HG255948 8.589 6.773 14.723 -1.3369 -1.4417 -0.2140 + 31LYS CD55949 8.566 6.960 14.620 0.3572 0.8148 0.1655 + 31LYS HD155950 8.671 6.993 14.635 0.1428 1.3976 0.4274 + 31LYS HD255951 8.513 7.058 14.618 2.4195 1.9962 -2.8081 + 31LYS CE55952 8.557 6.896 14.476 -0.4513 -0.1243 -0.2018 + 31LYS HE155953 8.594 6.792 14.477 -0.1686 -0.1232 3.2753 + 31LYS HE255954 8.636 6.941 14.412 1.9190 -1.2596 1.7802 + 31LYS NZ55955 8.427 6.901 14.409 0.3731 0.2887 -0.1718 + 31LYS HZ155956 8.355 6.865 14.475 1.7929 -2.0931 0.2057 + 31LYS HZ255957 8.427 6.841 14.324 0.5973 -0.9872 0.6915 + 31LYS HZ355958 8.405 6.998 14.380 -2.3643 -1.0579 -3.2462 + 31LYS C55959 8.653 7.097 15.036 -0.4431 0.1637 0.4192 + 31LYS O55960 8.564 7.088 15.120 -0.3981 0.2434 0.3236 + 32LEU N55961 8.751 7.194 15.044 0.0292 0.5256 0.3450 + 32LEU HN55962 8.792 7.203 14.954 -1.3487 -0.9158 -0.4630 + 32LEU CA55963 8.810 7.247 15.160 0.0585 0.2284 0.4592 + 32LEU HA55964 8.838 7.171 15.232 -1.4722 -1.1080 -0.2811 + 32LEU CB55965 8.930 7.346 15.136 0.4708 0.8127 0.0629 + 32LEU HB155966 8.964 7.367 15.240 -0.1251 -2.6538 1.0879 + 32LEU HB255967 8.886 7.436 15.087 -1.7190 -0.9682 -1.4188 + 32LEU CG55968 9.030 7.301 15.037 0.2858 -0.4672 0.2184 + 32LEU HG55969 8.974 7.287 14.942 -1.2198 1.0711 0.8444 + 32LEU CD155970 9.138 7.404 15.022 0.1980 -0.0101 -0.1933 + 32LEU HD1155971 9.202 7.407 15.114 -0.2137 -1.0812 0.1452 + 32LEU HD1255972 9.100 7.509 15.025 2.0302 0.7146 -0.8839 + 32LEU HD1355973 9.195 7.383 14.929 -2.4109 0.3107 -1.9431 + 32LEU CD255974 9.093 7.172 15.066 -0.6085 -0.2662 0.5229 + 32LEU HD2155975 9.160 7.172 15.154 -0.2482 -0.6248 0.2548 + 32LEU HD2255976 9.142 7.121 14.980 -2.0914 -0.8173 -0.0301 + 32LEU HD2355977 9.019 7.089 15.074 -1.5746 0.2313 -2.1427 + 32LEU C55978 8.702 7.322 15.241 0.6282 0.2789 0.5420 + 32LEU O55979 8.678 7.307 15.358 0.2913 -0.1770 -0.5744 + 33TRP N55980 8.632 7.408 15.156 0.3227 0.1823 -0.0514 + 33TRP HN55981 8.673 7.424 15.066 -0.5071 -2.2609 -0.9525 + 33TRP CA55982 8.524 7.500 15.202 0.6089 -0.4480 0.9292 + 33TRP HA55983 8.567 7.560 15.281 -1.3987 0.1262 1.6449 + 33TRP CB55984 8.481 7.588 15.084 0.1887 0.0508 0.4769 + 33TRP HB155985 8.435 7.527 15.004 1.0611 -0.4290 0.3245 + 33TRP HB255986 8.573 7.644 15.054 0.4562 0.0752 1.3305 + 33TRP CG55987 8.382 7.695 15.111 0.4549 -0.1318 0.0004 + 33TRP CD155988 8.398 7.834 15.118 0.1803 0.4439 -0.4941 + 33TRP HD155989 8.495 7.880 15.131 1.0760 -1.6841 0.9279 + 33TRP NE155990 8.274 7.892 15.122 -0.2733 0.1773 -0.2883 + 33TRP HE155991 8.242 7.984 15.111 -2.4097 -0.5315 -0.5592 + 33TRP CE255992 8.177 7.802 15.115 -0.4842 -0.0827 0.3428 + 33TRP CD255993 8.235 7.674 15.109 0.3956 0.2663 0.8376 + 33TRP CE355994 8.154 7.568 15.090 0.5319 -0.1964 0.5034 + 33TRP HE355995 8.200 7.470 15.087 2.2661 0.5473 1.3556 + 33TRP CZ355996 8.015 7.584 15.100 -0.4440 -0.2596 0.3748 + 33TRP HZ355997 7.952 7.499 15.078 0.6769 -0.5645 -2.0282 + 33TRP CZ255998 8.039 7.826 15.107 -0.0683 0.6107 -0.1123 + 33TRP HZ255999 8.007 7.929 15.112 1.9005 1.2518 0.3198 + 33TRP CH256000 7.955 7.710 15.104 0.5623 -0.5284 0.0229 + 33TRP HH256001 7.848 7.723 15.104 0.4908 -1.0888 -0.2094 + 33TRP C56002 8.410 7.428 15.266 -0.8135 0.8028 -0.1697 + 33TRP O56003 8.367 7.470 15.368 0.8470 -0.5029 -0.6535 + 34SER N56004 8.360 7.313 15.212 -0.6473 -0.3246 -0.1254 + 34SER HN56005 8.392 7.278 15.125 0.2019 -1.3865 0.5829 + 34SER CA56006 8.265 7.240 15.289 0.3688 0.2419 0.6399 + 34SER HA56007 8.193 7.307 15.332 0.9666 0.8456 0.7227 + 34SER CB56008 8.190 7.133 15.213 -0.0491 0.0749 -0.2440 + 34SER HB156009 8.153 7.055 15.282 2.7898 -2.6026 -1.5483 + 34SER HB256010 8.261 7.078 15.148 0.4779 0.3606 0.0814 + 34SER OG56011 8.091 7.196 15.137 0.0076 -0.4067 -0.0206 + 34SER HG156012 8.112 7.188 15.043 0.6160 -2.3530 0.2327 + 34SER C56013 8.322 7.175 15.413 -0.6768 0.0889 -0.1481 + 34SER O56014 8.256 7.172 15.515 -0.2027 0.1164 -0.5946 + 35PHE N56015 8.443 7.109 15.402 0.2154 -0.1340 0.1602 + 35PHE HN56016 8.480 7.112 15.309 -0.6611 -2.6836 -0.3657 + 35PHE CA56017 8.511 7.035 15.504 0.3583 0.3776 -0.4535 + 35PHE HA56018 8.445 6.957 15.539 0.1103 1.1642 0.8836 + 35PHE CB56019 8.634 6.976 15.427 0.4338 0.3904 -0.0530 + 35PHE HB156020 8.681 7.051 15.360 2.4270 -2.2833 -1.8642 + 35PHE HB256021 8.595 6.907 15.350 1.2106 0.0017 -0.1084 + 35PHE CG56022 8.736 6.902 15.507 -0.4525 -0.3565 -0.0507 + 35PHE CD156023 8.705 6.790 15.583 0.0443 -0.9632 -0.0277 + 35PHE HD156024 8.600 6.764 15.587 -0.5015 0.8840 -1.2713 + 35PHE CE156025 8.792 6.728 15.665 0.1780 0.8932 0.1886 + 35PHE HE156026 8.769 6.637 15.719 -2.5115 0.0479 -2.1317 + 35PHE CZ56027 8.930 6.769 15.666 0.7344 0.4076 -0.2218 + 35PHE HZ56028 9.001 6.724 15.733 -1.0995 -2.2742 0.0896 + 35PHE CD256029 8.868 6.946 15.512 -0.7204 -0.1109 0.1637 + 35PHE HD256030 8.890 7.036 15.457 -0.8405 -1.2179 -1.7956 + 35PHE CE256031 8.969 6.881 15.587 0.2501 -0.3751 -0.2015 + 35PHE HE256032 9.069 6.920 15.590 -0.4795 1.6558 3.1048 + 35PHE C56033 8.544 7.106 15.638 -0.1055 0.3045 0.0293 + 35PHE O56034 8.523 7.053 15.747 -0.4104 0.0825 0.0196 + 36PHE N56035 8.590 7.233 15.628 0.2696 -0.1958 0.3898 + 36PHE HN56036 8.610 7.272 15.538 -2.2680 3.1907 1.0607 + 36PHE CA56037 8.613 7.321 15.744 0.4234 0.2215 -0.1280 + 36PHE HA56038 8.678 7.270 15.814 0.9084 0.9054 -0.0737 + 36PHE CB56039 8.665 7.462 15.698 0.2540 0.0599 -0.0758 + 36PHE HB156040 8.657 7.533 15.783 -4.6615 0.7142 -0.7880 + 36PHE HB256041 8.591 7.495 15.622 0.6247 1.0354 -0.0242 + 36PHE CG56042 8.802 7.463 15.642 -0.4259 -0.8695 -0.1635 + 36PHE CD156043 8.888 7.357 15.648 -0.4401 0.3355 -0.3446 + 36PHE HD156044 8.865 7.256 15.680 -0.5966 0.6658 0.6135 + 36PHE CE156045 9.013 7.371 15.578 0.3105 0.9168 -0.0302 + 36PHE HE156046 9.070 7.279 15.578 -2.4384 -0.9338 -1.7337 + 36PHE CZ56047 9.056 7.496 15.526 -0.4899 -0.6469 -0.7138 + 36PHE HZ56048 9.150 7.506 15.473 -0.1750 -0.7985 -0.1849 + 36PHE CD256049 8.843 7.588 15.588 -0.0682 0.1479 0.4860 + 36PHE HD256050 8.782 7.675 15.604 -0.4375 -0.2877 1.5033 + 36PHE CE256051 8.965 7.606 15.519 0.1336 0.2451 -0.4573 + 36PHE HE256052 8.995 7.702 15.480 -2.4331 1.2853 -0.1074 + 36PHE C56053 8.484 7.340 15.817 -0.1628 -0.0557 -0.0962 + 36PHE O56054 8.476 7.326 15.938 1.0415 -0.6843 0.3170 + 37ARG N56055 8.376 7.349 15.735 0.0021 -0.3505 -0.3785 + 37ARG HN56056 8.383 7.338 15.637 3.9278 0.5892 -0.3958 + 37ARG CA56057 8.250 7.376 15.793 0.4821 -0.2157 0.2678 + 37ARG HA56058 8.256 7.444 15.877 0.2885 -0.2474 0.3085 + 37ARG CB56059 8.171 7.446 15.684 -0.8995 0.2365 0.1436 + 37ARG HB156060 8.061 7.440 15.701 -1.2970 0.2767 -2.0536 + 37ARG HB256061 8.191 7.392 15.589 2.0688 0.4886 0.5525 + 37ARG CG56062 8.215 7.593 15.665 0.9071 0.5152 0.6793 + 37ARG HG156063 8.326 7.602 15.668 1.4728 -4.2218 1.6471 + 37ARG HG256064 8.174 7.651 15.751 -0.7258 0.2206 0.1350 + 37ARG CD56065 8.157 7.666 15.542 0.0541 0.3096 -0.3326 + 37ARG HD156066 8.049 7.668 15.567 0.5152 -0.9001 2.0938 + 37ARG HD256067 8.168 7.611 15.446 -2.6026 -1.7291 0.4033 + 37ARG NE56068 8.203 7.807 15.540 0.0855 -0.5867 0.6956 + 37ARG HE56069 8.143 7.880 15.572 2.4304 0.6133 2.6654 + 37ARG CZ56070 8.327 7.844 15.505 0.3762 0.3521 -0.1213 + 37ARG NH156071 8.380 7.955 15.535 1.1176 -0.1676 -0.1387 + 37ARG HH1156072 8.326 8.020 15.589 0.7813 0.1451 -0.8296 + 37ARG HH1256073 8.479 7.968 15.526 0.7058 3.2476 -1.2157 + 37ARG NH256074 8.405 7.753 15.448 0.5797 0.4319 0.0273 + 37ARG HH2156075 8.358 7.667 15.429 -0.1159 0.0458 2.9591 + 37ARG HH2256076 8.496 7.786 15.422 0.5727 1.1981 0.9262 + 37ARG C56077 8.188 7.253 15.857 0.4751 -0.3942 0.3234 + 37ARG O56078 8.121 7.262 15.960 -0.2275 0.5633 0.4855 + 38ALA N56079 8.221 7.136 15.807 -0.5309 0.0791 0.2500 + 38ALA HN56080 8.268 7.133 15.719 1.5980 -0.4661 1.3318 + 38ALA CA56081 8.179 7.009 15.861 0.8097 0.4467 -0.2367 + 38ALA HA56082 8.072 7.017 15.875 1.2109 1.5819 2.9431 + 38ALA CB56083 8.208 6.891 15.774 -0.4091 0.7770 -0.7237 + 38ALA HB156084 8.151 6.895 15.679 -0.3006 4.2717 -0.7724 + 38ALA HB256085 8.178 6.795 15.821 -2.4659 1.0262 -1.4445 + 38ALA HB356086 8.317 6.894 15.752 0.2913 -1.4911 1.8314 + 38ALA C56087 8.238 6.990 16.007 0.5580 -0.0382 0.4648 + 38ALA O56088 8.182 6.920 16.092 0.3240 -0.3355 -0.1645 + 39LEU N56089 8.361 7.034 16.030 -0.3997 -0.1013 -0.0481 + 39LEU HN56090 8.400 7.082 15.952 1.2932 -0.3890 0.5721 + 39LEU CA56091 8.415 7.028 16.166 -0.4769 0.0221 -0.2245 + 39LEU HA56092 8.417 6.932 16.216 -0.5546 0.8315 1.4125 + 39LEU CB56093 8.557 7.084 16.172 0.0382 -0.1222 0.0366 + 39LEU HB156094 8.601 7.060 16.271 -0.3489 1.2024 0.5591 + 39LEU HB256095 8.552 7.195 16.160 -2.6171 0.1264 2.3155 + 39LEU CG56096 8.657 7.030 16.078 -0.4606 0.1498 0.3530 + 39LEU HG56097 8.608 7.050 15.980 0.5855 -2.6932 -0.8449 + 39LEU CD156098 8.793 7.088 16.086 0.1286 0.2451 0.1507 + 39LEU HD1156099 8.835 7.043 16.179 -2.5136 -1.7557 0.4882 + 39LEU HD1256100 8.789 7.198 16.099 -0.3155 0.5444 -2.2121 + 39LEU HD1356101 8.854 7.072 15.995 0.3775 -1.5544 0.5896 + 39LEU CD256102 8.671 6.878 16.085 -0.1347 0.0804 0.2561 + 39LEU HD2156103 8.572 6.828 16.076 -0.3513 0.8302 -3.3036 + 39LEU HD2256104 8.717 6.844 16.180 0.1549 0.0669 0.1098 + 39LEU HD2356105 8.737 6.857 15.998 -0.0432 1.5941 -0.0633 + 39LEU C56106 8.332 7.120 16.263 0.2728 0.0658 0.2190 + 39LEU O56107 8.294 7.092 16.374 0.1464 -0.1098 0.2082 + 40ILE N56108 8.301 7.242 16.214 0.0528 -0.2885 0.7179 + 40ILE HN56109 8.337 7.273 16.127 0.8821 -1.0164 0.7885 + 40ILE CA56110 8.219 7.338 16.285 -0.2328 0.5891 -0.5085 + 40ILE HA56111 8.268 7.361 16.378 -1.6448 1.8567 -0.0201 + 40ILE CB56112 8.208 7.474 16.222 0.0137 -0.1237 -0.3749 + 40ILE HB56113 8.175 7.482 16.116 -0.5685 0.7152 -0.1512 + 40ILE CG256114 8.099 7.560 16.291 -0.0460 -0.3848 0.5161 + 40ILE HG2156115 7.993 7.529 16.281 -0.0172 -0.6711 1.0304 + 40ILE HG2256116 8.102 7.665 16.255 0.5366 0.1893 2.1368 + 40ILE HG2356117 8.116 7.567 16.401 -0.4703 -2.2329 0.7283 + 40ILE CG156118 8.353 7.537 16.216 0.4378 -0.8509 -0.4217 + 40ILE HG1156119 8.424 7.462 16.175 2.2225 1.4258 -1.7546 + 40ILE HG1256120 8.383 7.567 16.319 1.1747 -0.4200 -0.7553 + 40ILE CD56121 8.359 7.661 16.120 -0.3689 -0.5070 -0.0638 + 40ILE HD156122 8.286 7.734 16.161 -1.3499 -0.9787 -0.9238 + 40ILE HD256123 8.355 7.634 16.013 3.4505 0.5242 -0.6198 + 40ILE HD356124 8.463 7.701 16.118 0.9078 -3.5472 -1.5655 + 40ILE C56125 8.090 7.277 16.333 0.0966 -0.4873 -0.3081 + 40ILE O56126 8.071 7.282 16.457 0.2318 0.1606 -0.5344 + 41ALA N56127 8.013 7.211 16.247 -0.2318 -0.0042 0.7621 + 41ALA HN56128 8.039 7.208 16.150 0.2219 0.5425 0.8605 + 41ALA CA56129 7.899 7.137 16.288 0.3562 0.1321 -0.4472 + 41ALA HA56130 7.824 7.206 16.324 -0.6378 -1.6842 1.1413 + 41ALA CB56131 7.848 7.065 16.157 -0.1254 0.4425 0.3401 + 41ALA HB156132 7.908 6.973 16.139 -0.3131 0.7234 -2.0693 + 41ALA HB256133 7.872 7.120 16.063 1.2875 1.3684 1.2060 + 41ALA HB356134 7.742 7.031 16.165 0.0254 0.1079 1.0034 + 41ALA C56135 7.919 7.033 16.399 0.0358 -0.5403 -0.1285 + 41ALA O56136 7.857 7.033 16.503 -0.2876 -0.0980 -0.1486 + 42GLU N56137 8.028 6.947 16.386 0.7048 0.1084 0.4963 + 42GLU HN56138 8.086 6.943 16.305 -1.4107 0.2768 -1.1114 + 42GLU CA56139 8.071 6.850 16.483 0.0563 0.5799 -0.5777 + 42GLU HA56140 7.987 6.785 16.503 1.6411 -1.1132 0.8376 + 42GLU CB56141 8.184 6.769 16.437 -0.3089 0.3434 0.8936 + 42GLU HB156142 8.216 6.702 16.520 -0.3022 0.2332 0.8025 + 42GLU HB256143 8.268 6.835 16.406 -1.0301 1.2757 0.8998 + 42GLU CG56144 8.148 6.675 16.316 0.3707 -0.2762 0.4743 + 42GLU HG156145 8.237 6.625 16.272 0.2667 -1.4291 1.5192 + 42GLU HG256146 8.091 6.732 16.239 -0.3602 -0.6390 0.7369 + 42GLU CD56147 8.056 6.554 16.353 0.4830 0.3380 0.9182 + 42GLU OE156148 8.078 6.468 16.439 0.2150 0.2366 -0.5757 + 42GLU OE256149 7.959 6.545 16.273 1.1011 -0.5411 0.6378 + 42GLU C56150 8.104 6.915 16.615 -0.3612 0.0057 0.1079 + 42GLU O56151 8.063 6.864 16.720 -0.2526 -0.0841 -0.2163 + 43PHE N56152 8.182 7.027 16.614 -0.4375 -0.1233 -0.3214 + 43PHE HN56153 8.224 7.057 16.529 1.0404 -0.0753 0.4019 + 43PHE CA56154 8.213 7.102 16.734 0.3112 -0.4397 -0.4350 + 43PHE HA56155 8.269 7.040 16.802 -0.2731 -2.5733 -1.8195 + 43PHE CB56156 8.310 7.216 16.687 0.2589 0.0626 -0.4114 + 43PHE HB156157 8.262 7.263 16.599 -1.0160 -0.6290 -0.1083 + 43PHE HB256158 8.404 7.161 16.665 -0.4023 -0.4849 -1.9910 + 43PHE CG56159 8.343 7.327 16.791 0.0160 -0.2412 0.3642 + 43PHE CD156160 8.386 7.458 16.734 0.5671 0.2682 0.0853 + 43PHE HD156161 8.379 7.472 16.627 -1.6187 -0.6617 0.0568 + 43PHE CE156162 8.418 7.566 16.821 1.0563 0.8994 0.5741 + 43PHE HE156163 8.453 7.659 16.779 1.3003 0.6380 0.1965 + 43PHE CZ56164 8.397 7.551 16.961 0.1214 -0.0344 -0.0867 + 43PHE HZ56165 8.409 7.635 17.028 -0.9217 1.5686 -1.8167 + 43PHE CD256166 8.335 7.311 16.929 -0.3379 -0.1897 0.2072 + 43PHE HD256167 8.334 7.207 16.958 3.8326 -0.3709 0.3219 + 43PHE CE256168 8.367 7.419 17.009 0.4212 -0.4991 -0.3673 + 43PHE HE256169 8.383 7.402 17.114 0.3125 -2.5731 -0.6458 + 43PHE C56170 8.085 7.160 16.810 -0.3556 0.6073 -0.3382 + 43PHE O56171 8.061 7.133 16.934 0.0394 0.8628 -0.1230 + 44ILE N56172 8.004 7.227 16.734 0.1894 -0.2493 0.2941 + 44ILE HN56173 8.021 7.228 16.636 0.0992 -0.8877 0.2635 + 44ILE CA56174 7.875 7.277 16.789 -0.3397 -0.2228 0.3330 + 44ILE HA56175 7.904 7.326 16.881 0.5995 1.2687 -0.7032 + 44ILE CB56176 7.816 7.378 16.697 -0.9106 0.1752 0.2593 + 44ILE HB56177 7.811 7.327 16.598 -1.0776 -1.7578 1.2163 + 44ILE CG256178 7.671 7.407 16.745 0.3131 0.4726 0.1196 + 44ILE HG2156179 7.673 7.475 16.833 0.4762 1.2277 -0.4579 + 44ILE HG2256180 7.607 7.316 16.746 1.2990 -0.2473 1.9694 + 44ILE HG2356181 7.625 7.464 16.661 0.0958 -1.0170 -0.8004 + 44ILE CG156182 7.913 7.499 16.681 0.3679 0.1029 0.5253 + 44ILE HG1156183 7.880 7.545 16.585 -0.6495 -0.8549 0.3758 + 44ILE HG1256184 8.016 7.468 16.655 1.5796 1.8731 2.9133 + 44ILE CD56185 7.910 7.602 16.791 -0.9986 0.4765 0.3230 + 44ILE HD156186 7.985 7.681 16.769 -0.6894 -0.1282 -0.8867 + 44ILE HD256187 7.935 7.561 16.891 -0.4169 -1.9676 -0.7499 + 44ILE HD356188 7.810 7.648 16.804 -1.4199 0.6892 -2.8016 + 44ILE C56189 7.774 7.171 16.834 0.3689 -0.4625 -0.0473 + 44ILE O56190 7.721 7.189 16.938 0.2276 -0.2989 -0.2430 + 45ALA N56191 7.746 7.067 16.754 -1.2290 0.4392 -0.6802 + 45ALA HN56192 7.778 7.061 16.660 -2.1388 0.6080 -1.0086 + 45ALA CA56193 7.670 6.953 16.815 -0.4492 -0.1837 0.0120 + 45ALA HA56194 7.577 6.995 16.849 0.8724 3.2488 -0.2467 + 45ALA CB56195 7.646 6.856 16.701 0.0696 0.2957 -0.1760 + 45ALA HB156196 7.581 6.917 16.634 -0.6335 0.0924 0.3097 + 45ALA HB256197 7.587 6.766 16.727 1.5224 -0.6213 0.0708 + 45ALA HB356198 7.742 6.825 16.653 0.3061 -1.3853 1.3043 + 45ALA C56199 7.729 6.877 16.932 0.4247 0.0714 0.1739 + 45ALA O56200 7.661 6.843 17.026 0.2751 0.1270 0.0964 + 46THR N56201 7.860 6.856 16.936 -0.7949 0.1679 -0.3156 + 46THR HN56202 7.920 6.890 16.864 -2.1028 1.4760 -0.8406 + 46THR CA56203 7.918 6.800 17.057 -0.8510 0.1924 -0.8771 + 46THR HA56204 7.858 6.711 17.070 -1.0529 -0.1590 -3.5529 + 46THR CB56205 8.058 6.743 17.029 0.5279 0.0315 -0.4016 + 46THR HB56206 8.131 6.827 17.030 -1.4107 1.7968 -0.8777 + 46THR OG156207 8.060 6.678 16.906 -0.7510 0.0687 -0.3523 + 46THR HG156208 8.052 6.747 16.839 -0.4352 -0.1590 -0.6237 + 46THR CG256209 8.091 6.635 17.139 -0.2588 -0.1613 -0.2324 + 46THR HG2156210 8.172 6.572 17.098 0.2701 0.7830 -0.6657 + 46THR HG2256211 8.001 6.570 17.149 -0.6912 0.2273 -1.4246 + 46THR HG2356212 8.121 6.680 17.236 -0.7932 1.3745 -0.7536 + 46THR C56213 7.909 6.885 17.182 0.5140 -0.9418 -0.7204 + 46THR O56214 7.879 6.836 17.288 0.5316 -0.3430 -0.1663 + 47LEU N56215 7.920 7.017 17.162 0.0073 -0.6707 0.5751 + 47LEU HN56216 7.964 7.047 17.078 -1.7139 -0.7627 -0.3999 + 47LEU CA56217 7.891 7.115 17.259 0.0253 -0.1304 -0.6274 + 47LEU HA56218 7.950 7.101 17.348 -2.7954 -1.2431 1.2108 + 47LEU CB56219 7.928 7.248 17.193 0.3513 0.4601 0.2302 + 47LEU HB156220 7.887 7.257 17.091 1.4773 -0.4707 -0.3329 + 47LEU HB256221 8.038 7.240 17.176 0.5604 1.6705 0.8620 + 47LEU CG56222 7.898 7.381 17.270 -0.4758 -0.1990 -0.6582 + 47LEU HG56223 7.948 7.393 17.368 3.2067 2.9355 -2.6361 + 47LEU CD156224 7.964 7.493 17.187 -0.1770 0.3645 -0.1589 + 47LEU HD1156225 8.070 7.476 17.161 -0.5357 -0.3414 -1.2336 + 47LEU HD1256226 7.949 7.588 17.244 1.1488 0.5758 -0.1276 + 47LEU HD1356227 7.902 7.501 17.095 -1.5745 -0.6259 0.6592 + 47LEU CD256228 7.746 7.424 17.282 -0.1476 0.1715 -0.1096 + 47LEU HD2156229 7.684 7.366 17.353 -1.6819 -3.5855 -4.0552 + 47LEU HD2256230 7.702 7.418 17.180 0.7639 -2.9274 -0.4061 + 47LEU HD2356231 7.741 7.529 17.319 -0.1451 0.2169 -0.2360 + 47LEU C56232 7.750 7.112 17.307 0.3357 0.4303 -0.2946 + 47LEU O56233 7.717 7.094 17.428 0.2210 0.6969 0.0939 + 48LEU N56234 7.653 7.105 17.214 -0.1161 1.3450 -0.7647 + 48LEU HN56235 7.682 7.107 17.119 1.3770 1.9100 -0.3366 + 48LEU CA56236 7.512 7.092 17.244 -0.4609 0.2707 -0.1462 + 48LEU HA56237 7.486 7.167 17.318 0.5260 -1.0949 1.6691 + 48LEU CB56238 7.430 7.114 17.123 -1.4070 0.0684 -0.7547 + 48LEU HB156239 7.327 7.081 17.148 -1.3188 0.5429 0.2945 + 48LEU HB256240 7.466 7.046 17.042 0.0966 -0.1070 0.0174 + 48LEU CG56241 7.420 7.256 17.067 0.0021 -0.4200 0.6068 + 48LEU HG56242 7.516 7.294 17.025 -0.7638 1.9447 0.8382 + 48LEU CD156243 7.329 7.250 16.942 0.9741 0.1213 -0.4814 + 48LEU HD1156244 7.374 7.176 16.873 -1.1970 -0.9492 -0.8491 + 48LEU HD1256245 7.332 7.351 16.896 -0.4102 0.2196 -0.3884 + 48LEU HD1356246 7.224 7.233 16.975 1.3823 0.4563 1.0696 + 48LEU CD256247 7.375 7.360 17.167 0.7400 -0.3115 0.4476 + 48LEU HD2156248 7.352 7.454 17.112 -0.4772 -0.4262 0.7396 + 48LEU HD2256249 7.453 7.379 17.243 1.5998 1.1664 -0.7378 + 48LEU HD2356250 7.282 7.331 17.220 -1.3492 1.6457 -1.8288 + 48LEU C56251 7.469 6.960 17.309 0.1360 -0.4756 0.1274 + 48LEU O56252 7.384 6.964 17.394 0.9224 -0.1670 0.0569 + 49PHE N56253 7.521 6.844 17.272 -0.1362 0.2553 -0.2497 + 49PHE HN56254 7.587 6.830 17.199 0.9748 0.1970 0.7362 + 49PHE CA56255 7.489 6.717 17.338 0.6116 1.1075 -0.3411 + 49PHE HA56256 7.381 6.711 17.336 0.5068 2.6851 -1.2348 + 49PHE CB56257 7.572 6.604 17.270 -0.0277 -0.1192 -0.3795 + 49PHE HB156258 7.675 6.636 17.298 0.0950 -1.7983 1.2763 + 49PHE HB256259 7.574 6.597 17.159 1.5584 1.4957 -0.4991 + 49PHE CG56260 7.544 6.464 17.329 -1.1738 -0.0334 0.8092 + 49PHE CD156261 7.417 6.411 17.337 -0.4139 0.0785 0.3262 + 49PHE HD156262 7.333 6.468 17.298 2.0593 3.5061 -0.4762 + 49PHE CE156263 7.398 6.288 17.400 0.5725 -0.8359 0.0855 + 49PHE HE156264 7.296 6.252 17.408 -0.0837 0.4812 -1.5484 + 49PHE CZ56265 7.512 6.214 17.439 0.6181 0.0272 0.4898 + 49PHE HZ56266 7.495 6.112 17.470 1.7258 -0.6579 -1.0309 + 49PHE CD256267 7.660 6.392 17.372 0.3334 -0.1927 0.2961 + 49PHE HD256268 7.761 6.428 17.364 2.1262 -4.4313 1.5088 + 49PHE CE256269 7.639 6.272 17.443 -0.5131 0.9392 0.4474 + 49PHE HE256270 7.717 6.208 17.480 -0.9320 0.7374 1.0156 + 49PHE C56271 7.525 6.722 17.485 -0.1549 -0.0945 0.2372 + 49PHE O56272 7.443 6.694 17.574 -0.1765 0.1864 -0.4519 + 50LEU N56273 7.643 6.782 17.513 -0.8537 -0.2689 0.3034 + 50LEU HN56274 7.698 6.820 17.439 -1.9585 -1.2606 -1.0984 + 50LEU CA56275 7.690 6.793 17.653 0.1386 0.4018 0.2559 + 50LEU HA56276 7.660 6.700 17.699 1.5761 -0.8426 -1.1758 + 50LEU CB56277 7.846 6.801 17.666 0.1806 -0.1949 0.3527 + 50LEU HB156278 7.862 6.848 17.765 -1.3323 -0.4726 0.7500 + 50LEU HB256279 7.888 6.868 17.588 0.3264 1.9043 2.1420 + 50LEU CG56280 7.918 6.667 17.667 -0.1566 -0.7624 -0.3747 + 50LEU HG56281 8.027 6.687 17.666 0.0063 -1.4577 1.0585 + 50LEU CD156282 7.882 6.586 17.791 0.1956 0.3797 -0.5592 + 50LEU HD1156283 7.905 6.635 17.888 -0.7373 -0.5371 0.1497 + 50LEU HD1256284 7.949 6.498 17.807 -0.0500 0.7061 3.0824 + 50LEU HD1356285 7.774 6.562 17.787 0.1545 0.4913 -0.1976 + 50LEU CD256286 7.886 6.583 17.548 -0.1449 -0.3128 0.6906 + 50LEU HD2156287 7.939 6.485 17.546 0.9798 0.2936 -0.4134 + 50LEU HD2256288 7.909 6.642 17.457 -1.2759 -1.3493 -0.2997 + 50LEU HD2356289 7.778 6.557 17.550 -0.3953 0.7097 1.2299 + 50LEU C56290 7.607 6.891 17.735 0.3581 -0.4593 -0.4681 + 50LEU O56291 7.569 6.858 17.849 0.6788 0.3229 -0.1242 + 51TYR N56292 7.580 7.014 17.680 -0.3015 0.0999 0.0565 + 51TYR HN56293 7.615 7.046 17.592 -0.0831 1.3573 0.5818 + 51TYR CA56294 7.511 7.109 17.761 0.2303 -0.3064 0.1716 + 51TYR HA56295 7.583 7.125 17.840 1.2571 -1.3852 -0.5002 + 51TYR CB56296 7.473 7.245 17.693 -0.2186 0.4393 0.1526 + 51TYR HB156297 7.421 7.213 17.600 -0.6458 0.2123 0.4682 + 51TYR HB256298 7.568 7.298 17.667 -0.2755 -0.5068 -2.2190 + 51TYR CG56299 7.372 7.339 17.763 -0.4631 0.5107 0.0773 + 51TYR CD156300 7.404 7.397 17.887 0.0230 0.1365 -0.5426 + 51TYR HD156301 7.503 7.383 17.927 0.8645 -0.3032 -2.6353 + 51TYR CE156302 7.304 7.465 17.961 -0.2084 -0.2461 0.1700 + 51TYR HE156303 7.329 7.496 18.061 -0.7647 -1.2550 0.6401 + 51TYR CZ56304 7.176 7.471 17.916 -0.2812 0.5070 0.3695 + 51TYR OH56305 7.086 7.544 17.989 0.2255 -0.3685 0.2427 + 51TYR HH56306 6.998 7.511 17.969 -0.0745 -0.0306 0.9746 + 51TYR CD256307 7.246 7.370 17.700 0.0001 -0.0393 -0.1812 + 51TYR HD256308 7.217 7.336 17.602 -1.8343 1.0179 -0.0580 + 51TYR CE256309 7.142 7.422 17.783 -0.0114 0.2292 0.6422 + 51TYR HE256310 7.044 7.443 17.745 0.3791 -0.0470 -0.5660 + 51TYR C56311 7.381 7.056 17.826 -0.4822 -0.1925 -0.6312 + 51TYR O56312 7.359 7.040 17.947 0.1217 0.5717 0.0687 + 52VAL N56313 7.299 7.010 17.736 -0.9143 -0.2244 0.0561 + 52VAL HN56314 7.321 7.000 17.639 -0.5949 -2.1069 0.2844 + 52VAL CA56315 7.170 6.965 17.770 -0.3699 -0.1054 0.1029 + 52VAL HA56316 7.117 7.037 17.830 1.9783 1.4881 0.4207 + 52VAL CB56317 7.080 6.939 17.641 -0.6047 0.5902 -0.5918 + 52VAL HB56318 7.134 6.884 17.561 -1.4951 -2.6747 0.8743 + 52VAL CG156319 6.954 6.855 17.688 0.1434 -0.5079 0.3554 + 52VAL HG1156320 6.910 6.895 17.781 -0.0118 2.3014 -0.8344 + 52VAL HG1256321 6.976 6.747 17.703 -0.3337 -0.7162 -0.4317 + 52VAL HG1356322 6.876 6.855 17.610 -0.7623 -0.8721 1.2458 + 52VAL CG256323 7.036 7.074 17.578 -0.3842 -0.5083 0.4334 + 52VAL HG2156324 6.965 7.123 17.648 0.3994 0.7118 0.4101 + 52VAL HG2256325 6.986 7.057 17.480 2.5024 -1.1156 -1.0262 + 52VAL HG2356326 7.121 7.142 17.556 -3.6296 2.8295 -3.6493 + 52VAL C56327 7.170 6.836 17.860 -0.2652 -0.4360 0.3096 + 52VAL O56328 7.103 6.829 17.962 0.2288 0.1702 0.2650 + 53THR N56329 7.256 6.733 17.830 -0.1493 -0.4743 -0.0919 + 53THR HN56330 7.328 6.751 17.763 1.2710 -0.4476 1.3799 + 53THR CA56331 7.263 6.621 17.917 0.3541 0.4271 0.3090 + 53THR HA56332 7.169 6.568 17.923 0.2817 0.4055 -0.8178 + 53THR CB56333 7.364 6.509 17.865 0.4979 -0.2414 0.2078 + 53THR HB56334 7.367 6.432 17.945 -1.9160 -0.3514 0.2489 + 53THR OG156335 7.491 6.566 17.824 -0.0239 0.4625 -0.0345 + 53THR HG156336 7.471 6.606 17.739 4.1380 1.4086 -0.7978 + 53THR CG256337 7.301 6.446 17.739 -0.4591 -0.2024 -0.7219 + 53THR HG2156338 7.257 6.528 17.678 0.3545 0.8387 0.0701 + 53THR HG2256339 7.219 6.378 17.772 -0.7523 0.1262 -0.7653 + 53THR HG2356340 7.371 6.386 17.677 -1.8215 -1.1112 -1.4358 + 53THR C56341 7.309 6.651 18.059 -1.0936 0.2721 -0.3718 + 53THR O56342 7.246 6.609 18.157 0.3878 0.5820 0.3145 + 54VAL N56343 7.421 6.731 18.071 0.1910 0.3746 0.1753 + 54VAL HN56344 7.475 6.764 17.994 1.0830 0.5258 0.8463 + 54VAL CA56345 7.486 6.748 18.197 -0.1402 -0.1839 -0.6360 + 54VAL HA56346 7.483 6.658 18.256 -0.0972 0.0932 -0.1999 + 54VAL CB56347 7.626 6.797 18.179 -0.3195 0.2956 0.1921 + 54VAL HB56348 7.626 6.894 18.125 0.1877 -0.0687 -0.4734 + 54VAL CG156349 7.699 6.823 18.310 -0.2000 -0.8209 -0.6089 + 54VAL HG1156350 7.688 6.750 18.392 2.4708 0.6990 1.2657 + 54VAL HG1256351 7.659 6.915 18.359 0.0182 -0.9424 -0.1988 + 54VAL HG1356352 7.804 6.849 18.284 -0.4787 0.3304 -0.6623 + 54VAL CG256353 7.704 6.690 18.105 0.1756 -0.6431 -0.0333 + 54VAL HG2156354 7.676 6.588 18.137 0.9603 -1.0851 -0.7382 + 54VAL HG2256355 7.813 6.710 18.111 0.0684 -0.1380 0.3724 + 54VAL HG2356356 7.691 6.699 17.995 0.5198 2.0953 0.0666 + 54VAL C56357 7.401 6.844 18.278 -0.2633 -0.6037 0.5028 + 54VAL O56358 7.397 6.839 18.402 0.0762 -0.1284 0.4137 + 55ALA N56359 7.337 6.944 18.213 -0.2908 -0.3534 0.6454 + 55ALA HN56360 7.335 6.957 18.114 2.0424 0.5990 0.6676 + 55ALA CA56361 7.252 7.037 18.281 0.0840 0.5469 0.0773 + 55ALA HA56362 7.315 7.064 18.365 1.1201 -3.3629 0.7176 + 55ALA CB56363 7.211 7.160 18.194 -0.5437 -0.1614 0.0894 + 55ALA HB156364 7.306 7.216 18.184 -1.3162 1.2882 0.6147 + 55ALA HB256365 7.137 7.226 18.244 0.7071 2.4364 -1.2950 + 55ALA HB356366 7.171 7.137 18.092 -1.2433 1.1833 0.0405 + 55ALA C56367 7.129 6.962 18.333 0.2666 -0.9344 0.2235 + 55ALA O56368 7.081 6.994 18.442 0.5582 0.1932 -0.0097 + 56THR N56369 7.082 6.858 18.254 0.0202 -0.6237 -0.7637 + 56THR HN56370 7.130 6.837 18.169 -1.7270 -2.6721 -1.3522 + 56THR CA56371 6.971 6.777 18.300 -0.2133 1.1456 -0.8258 + 56THR HA56372 6.894 6.845 18.335 0.4384 1.8709 -0.7764 + 56THR CB56373 6.905 6.689 18.194 0.1528 0.8494 0.6812 + 56THR HB56374 6.975 6.606 18.173 -0.2984 0.6991 -0.2645 + 56THR OG156375 6.862 6.749 18.075 -0.0936 -0.5848 0.1731 + 56THR HG156376 6.930 6.791 18.022 -0.3304 -1.2290 -0.6708 + 56THR CG256377 6.780 6.623 18.252 -0.0345 0.1637 0.4534 + 56THR HG2156378 6.724 6.548 18.192 1.5148 -1.1548 0.6032 + 56THR HG2256379 6.701 6.697 18.273 -1.5133 -1.6705 1.7043 + 56THR HG2356380 6.793 6.575 18.351 -0.7660 -0.3883 0.2879 + 56THR C56381 7.008 6.701 18.431 0.3786 0.1357 0.0262 + 56THR O56382 6.929 6.697 18.531 0.0297 -0.3697 0.0356 + 57VAL N56383 7.133 6.643 18.429 -0.1528 0.1697 0.3742 + 57VAL HN56384 7.185 6.633 18.345 -2.2348 -0.6863 -0.8795 + 57VAL CA56385 7.196 6.571 18.539 0.6893 -0.3849 -0.2777 + 57VAL HA56386 7.125 6.495 18.567 2.1535 -0.5410 3.8668 + 57VAL CB56387 7.332 6.509 18.502 -0.2105 -0.6314 -0.1591 + 57VAL HB56388 7.406 6.576 18.453 2.2749 -2.0819 1.3533 + 57VAL CG156389 7.405 6.451 18.629 -0.2190 0.2089 -0.2309 + 57VAL HG1156390 7.331 6.389 18.683 1.0580 -0.9225 0.3006 + 57VAL HG1256391 7.453 6.532 18.687 -0.5499 -0.2039 0.6222 + 57VAL HG1356392 7.478 6.372 18.600 0.0280 -0.4710 2.0385 + 57VAL CG256393 7.298 6.393 18.409 0.0436 0.8875 0.9827 + 57VAL HG2156394 7.284 6.427 18.304 1.3904 -0.9773 0.1494 + 57VAL HG2256395 7.220 6.324 18.446 1.1452 -0.3101 1.1230 + 57VAL HG2356396 7.393 6.335 18.417 -1.6170 -1.7601 2.9843 + 57VAL C56397 7.210 6.661 18.662 0.0729 -0.3788 -0.0187 + 57VAL O56398 7.155 6.636 18.771 0.0546 -0.7284 -0.3272 + 58ILE N56399 7.292 6.764 18.657 -0.0899 0.6157 -0.6158 + 58ILE HN56400 7.334 6.789 18.570 -1.6861 0.7492 -1.3926 + 58ILE CA56401 7.337 6.852 18.762 -0.4556 0.0379 -0.0468 + 58ILE HA56402 7.380 6.792 18.841 -0.3122 2.5419 1.8981 + 58ILE CB56403 7.464 6.927 18.715 -0.1781 0.6091 -0.2218 + 58ILE HB56404 7.429 6.986 18.627 -1.9235 0.7889 0.5522 + 58ILE CG256405 7.524 7.028 18.820 0.1476 0.9708 0.1940 + 58ILE HG2156406 7.451 7.105 18.853 1.4834 1.7112 1.5901 + 58ILE HG2256407 7.617 7.080 18.788 1.5666 -2.4670 -1.7511 + 58ILE HG2356408 7.554 6.964 18.906 -0.7685 -0.0904 -0.2503 + 58ILE CG156409 7.581 6.835 18.679 -0.4537 0.3624 0.5140 + 58ILE HG1156410 7.654 6.903 18.631 0.5216 0.5779 2.2241 + 58ILE HG1256411 7.540 6.772 18.597 0.5589 -1.8847 1.6393 + 58ILE CD56412 7.659 6.764 18.788 -0.2108 -0.1679 0.0403 + 58ILE HD156413 7.710 6.674 18.748 -1.3216 -1.2667 1.0353 + 58ILE HD256414 7.593 6.714 18.862 -0.4082 -1.9955 -1.3094 + 58ILE HD356415 7.738 6.826 18.837 1.0314 -1.4262 -0.3017 + 58ILE C56416 7.229 6.934 18.823 -0.3316 0.8463 -0.1201 + 58ILE O56417 7.231 6.952 18.942 0.3339 -0.2338 0.2322 + 59GLY N56418 7.131 6.980 18.747 -0.0961 -0.0577 0.1152 + 59GLY HN56419 7.141 6.957 18.650 0.4303 1.3478 -0.1873 + 59GLY CA56420 7.026 7.068 18.781 -0.0189 -0.4377 -0.0326 + 59GLY HA156421 6.991 7.123 18.696 1.0085 0.0096 -0.1864 + 59GLY HA256422 7.067 7.126 18.863 0.0037 0.7018 -0.8365 + 59GLY C56423 6.905 6.992 18.829 -0.0039 0.7683 -0.8240 + 59GLY O56424 6.837 7.043 18.917 -0.1782 0.1792 0.0015 + 60HSD N56425 6.884 6.863 18.786 -0.3985 0.3373 -0.0729 + 60HSD HN56426 6.941 6.827 18.712 1.3278 -1.3759 1.9406 + 60HSD CA56427 6.797 6.771 18.862 0.1371 0.3368 0.4500 + 60HSD HA56428 6.699 6.815 18.873 0.5893 1.9805 -1.4018 + 60HSD CB56429 6.776 6.631 18.791 0.0801 -0.2020 -0.2303 + 60HSD HB156430 6.874 6.587 18.761 -0.3937 -0.7178 -1.0357 + 60HSD HB256431 6.730 6.654 18.692 0.8656 -0.8251 -0.7542 + 60HSD ND156432 6.712 6.397 18.859 -0.8048 0.2884 -0.1754 + 60HSD HD156433 6.783 6.353 18.805 -1.4236 0.1875 -0.9146 + 60HSD CG56434 6.689 6.533 18.862 0.4666 0.1836 -0.0344 + 60HSD CE156435 6.623 6.345 18.938 0.0381 -0.0704 0.2270 + 60HSD HE156436 6.621 6.236 18.945 2.8765 -0.2289 -0.0720 + 60HSD NE256437 6.545 6.435 18.995 -0.0856 -0.4504 -0.9966 + 60HSD CD256438 6.587 6.554 18.948 0.0211 -0.0880 -0.1784 + 60HSD HD256439 6.542 6.649 18.974 0.3368 0.3355 -1.1224 + 60HSD C56440 6.846 6.752 19.001 0.3116 0.1632 0.6662 + 60HSD O56441 6.774 6.764 19.099 -0.3205 -0.5592 0.0611 + 61LYS N56442 6.976 6.727 19.018 -0.4534 0.2164 0.0656 + 61LYS HN56443 7.036 6.709 18.940 -0.0791 -0.8365 0.5745 + 61LYS CA56444 7.039 6.687 19.140 0.5628 -0.1965 -0.2649 + 61LYS HA56445 6.982 6.611 19.191 1.2787 0.3556 1.4163 + 61LYS CB56446 7.182 6.631 19.114 0.5287 -0.4337 0.2596 + 61LYS HB156447 7.236 6.609 19.209 0.9221 1.6356 0.5638 + 61LYS HB256448 7.239 6.711 19.062 3.0212 -1.9300 0.5570 + 61LYS CG56449 7.178 6.496 19.049 -0.1261 0.2594 0.2910 + 61LYS HG156450 7.108 6.491 18.962 -0.9091 1.2922 0.8401 + 61LYS HG256451 7.142 6.418 19.120 -1.8451 -0.3092 -1.1045 + 61LYS CD56452 7.322 6.469 19.003 0.8322 0.1183 -0.4610 + 61LYS HD156453 7.400 6.494 19.078 -0.8878 -1.3756 1.9874 + 61LYS HD256454 7.333 6.535 18.915 -0.3609 1.6892 0.4980 + 61LYS CE56455 7.323 6.322 18.967 0.2762 -0.2020 0.2001 + 61LYS HE156456 7.416 6.303 18.908 0.8397 0.4484 0.8531 + 61LYS HE256457 7.230 6.299 18.910 -1.6951 0.1372 3.1094 + 61LYS NZ56458 7.328 6.233 19.086 0.0053 0.0501 -0.2119 + 61LYS HZ156459 7.308 6.136 19.055 -1.2466 -0.1450 1.0855 + 61LYS HZ256460 7.254 6.257 19.155 1.4343 1.0446 1.0245 + 61LYS HZ356461 7.413 6.258 19.140 -0.8130 3.4523 -0.2943 + 61LYS C56462 7.060 6.795 19.240 0.2593 0.0171 -0.0490 + 61LYS O56463 7.082 6.768 19.358 0.4936 -0.3472 0.3980 + 62LYS N56464 7.046 6.927 19.195 -0.0036 0.2411 0.3475 + 62LYS HN56465 7.055 6.948 19.098 -2.1356 0.0276 0.0592 + 62LYS CA56466 7.047 7.034 19.295 0.3921 0.5505 0.7295 + 62LYS HA56467 7.107 7.013 19.382 -2.6313 0.4554 2.9673 + 62LYS CB56468 7.110 7.165 19.259 0.2300 0.0535 0.2054 + 62LYS HB156469 7.208 7.137 19.215 -0.0370 0.3133 -0.5743 + 62LYS HB256470 7.120 7.239 19.341 0.5156 -2.4437 2.5637 + 62LYS CG56471 7.029 7.245 19.152 0.0287 -0.0829 0.0996 + 62LYS HG156472 6.946 7.294 19.207 0.3583 0.3762 0.1933 + 62LYS HG256473 6.981 7.178 19.077 -2.2831 2.4579 -0.8324 + 62LYS CD56474 7.102 7.359 19.074 0.2943 -0.1553 -0.9173 + 62LYS HD156475 7.043 7.387 18.985 1.8707 -0.6417 -2.1602 + 62LYS HD256476 7.195 7.309 19.040 0.5589 -0.9206 0.7929 + 62LYS CE56477 7.163 7.469 19.160 0.2249 0.3617 -0.4455 + 62LYS HE156478 7.218 7.538 19.093 0.5790 -0.2775 -0.8324 + 62LYS HE256479 7.226 7.431 19.244 -0.6312 -0.9047 -0.3431 + 62LYS NZ56480 7.053 7.534 19.228 0.4971 -0.6493 -0.0285 + 62LYS HZ156481 7.028 7.487 19.317 -2.0428 -0.9418 -0.8154 + 62LYS HZ256482 6.967 7.532 19.169 0.6418 -0.2865 -0.2535 + 62LYS HZ356483 7.079 7.634 19.241 0.6042 -0.7981 0.9675 + 62LYS C56484 6.915 7.059 19.359 0.3511 -0.8180 -0.0237 + 62LYS O56485 6.906 7.123 19.462 -0.1399 -0.6541 -0.1367 + 63ASN N56486 6.807 6.996 19.316 -0.4023 -0.0908 -0.2651 + 63ASN HN56487 6.820 6.935 19.238 2.2068 -0.2313 0.2235 + 63ASN CA56488 6.673 7.009 19.372 0.0768 0.5659 0.5011 + 63ASN HA56489 6.677 7.116 19.390 -2.1154 0.8050 -0.0960 + 63ASN CB56490 6.574 7.005 19.260 0.4085 0.0584 -0.4964 + 63ASN HB156491 6.579 6.902 19.221 -0.9548 -0.5190 0.7893 + 63ASN HB256492 6.597 7.069 19.172 0.0879 -1.3567 -1.6249 + 63ASN CG56493 6.424 7.026 19.296 0.5767 0.4362 -0.0080 + 63ASN OD156494 6.393 7.068 19.406 -0.2775 0.2736 0.5321 + 63ASN ND256495 6.334 6.979 19.203 -0.4538 -0.3226 0.4983 + 63ASN HD2156496 6.237 6.970 19.224 -0.8722 0.3982 -0.9993 + 63ASN HD2256497 6.373 6.946 19.116 0.6516 1.8495 0.1150 + 63ASN C56498 6.656 6.957 19.512 -0.0860 0.2230 -0.8227 + 63ASN O56499 6.700 6.844 19.538 0.3647 -0.0540 0.6571 + 64GLN N56500 6.583 7.037 19.601 0.0810 -0.1930 0.2030 + 64GLN HN56501 6.552 7.130 19.585 -0.4304 -0.2514 0.8265 + 64GLN CA56502 6.558 6.987 19.741 -0.2782 -1.1921 -0.3612 + 64GLN HA56503 6.627 6.907 19.765 3.4174 1.8438 0.0287 + 64GLN CB56504 6.585 7.098 19.850 -1.1220 -0.0618 0.0716 + 64GLN HB156505 6.573 7.059 19.953 1.2962 -1.9314 -0.2558 + 64GLN HB256506 6.508 7.177 19.836 -1.5237 -0.5069 -0.2646 + 64GLN CG56507 6.720 7.172 19.839 -0.2814 0.7000 -0.0981 + 64GLN HG156508 6.722 7.258 19.910 -0.2773 1.9190 -1.5036 + 64GLN HG256509 6.739 7.221 19.741 -0.5942 1.2667 0.1220 + 64GLN CD56510 6.837 7.081 19.862 -0.1728 -0.3044 -0.1095 + 64GLN OE156511 6.885 7.070 19.976 -0.1728 -0.2586 0.1922 + 64GLN NE256512 6.893 7.019 19.753 0.2936 -0.2606 0.7118 + 64GLN HE2156513 6.984 6.981 19.767 0.1571 -2.0027 -2.2381 + 64GLN HE2256514 6.878 7.061 19.664 0.8109 0.1564 0.8159 + 64GLN C56515 6.413 6.938 19.750 0.0826 0.6222 0.5156 + 64GLN O56516 6.379 6.879 19.852 0.6201 0.3462 -0.2708 + 65ASP N56517 6.332 6.955 19.644 0.1424 -1.0141 -0.1871 + 65ASP HN56518 6.359 7.005 19.562 -0.2629 -0.1134 0.2118 + 65ASP CA56519 6.207 6.886 19.647 0.0814 -0.7414 -0.1230 + 65ASP HA56520 6.167 6.886 19.748 0.6855 -0.3772 0.1209 + 65ASP CB56521 6.104 6.988 19.589 -0.0788 0.5662 0.0495 + 65ASP HB156522 6.137 7.028 19.490 -0.4700 -0.0495 -0.3359 + 65ASP HB256523 6.096 7.075 19.657 0.7383 0.2906 0.5064 + 65ASP CG56524 5.954 6.937 19.564 0.2809 0.3147 0.1282 + 65ASP OD156525 5.911 6.850 19.635 0.3155 0.2710 -0.2770 + 65ASP OD256526 5.880 7.001 19.489 0.5471 0.2148 0.7548 + 65ASP C56527 6.214 6.741 19.604 0.1856 0.0688 0.0438 + 65ASP O56528 6.197 6.710 19.487 0.7224 -0.1328 -0.2691 + 66ALA N56529 6.240 6.650 19.692 -0.8319 0.8130 0.1587 + 66ALA HN56530 6.250 6.678 19.787 0.0065 1.9627 -0.2440 + 66ALA CA56531 6.256 6.509 19.657 -0.3467 0.3741 0.9799 + 66ALA HA56532 6.312 6.506 19.565 -1.8656 0.5340 0.0071 + 66ALA CB56533 6.325 6.435 19.773 -0.0004 -0.1655 -0.2610 + 66ALA HB156534 6.413 6.497 19.799 0.3747 -0.8627 0.1767 + 66ALA HB256535 6.355 6.333 19.738 -1.3377 -1.0778 1.1499 + 66ALA HB356536 6.261 6.437 19.863 2.3016 -2.0234 1.5475 + 66ALA C56537 6.126 6.444 19.614 -0.1810 0.0410 0.4397 + 66ALA O56538 6.016 6.478 19.662 -0.0303 -0.6996 -0.1679 + 67CYS N56539 6.136 6.358 19.506 0.2528 -0.0837 -0.2940 + 67CYS HN56540 6.229 6.328 19.482 -0.2906 -2.3204 0.1119 + 67CYS CA56541 6.042 6.311 19.412 -1.4600 -0.0212 -0.3532 + 67CYS HA56542 6.084 6.238 19.345 -1.2196 -1.1399 0.9732 + 67CYS CB56543 5.922 6.233 19.480 -0.3145 -0.0796 -0.6043 + 67CYS HB156544 5.847 6.191 19.410 -0.5848 0.5948 -0.7219 + 67CYS HB256545 5.863 6.294 19.552 -0.8606 -0.6073 -0.5946 + 67CYS SG56546 5.977 6.084 19.568 0.2165 0.0314 -0.1132 + 67CYS HG156547 6.033 6.133 19.678 1.2215 -0.1764 -0.5140 + 67CYS C56548 5.986 6.418 19.317 -0.1310 0.5419 0.2636 + 67CYS O56549 5.911 6.377 19.232 0.2140 0.4083 -0.4077 + 68GLY N56550 6.020 6.549 19.331 0.0785 0.2730 0.4000 + 68GLY HN56551 6.099 6.568 19.389 1.8385 0.5812 -1.9375 + 68GLY CA56552 5.966 6.662 19.257 -0.5993 -0.5378 -0.5832 + 68GLY HA156553 5.990 6.739 19.329 -0.6954 -0.4178 -0.6785 + 68GLY HA256554 5.861 6.644 19.245 -1.0073 1.2492 -0.0205 + 68GLY C56555 6.023 6.690 19.122 0.1086 0.2058 0.6122 + 68GLY O56556 5.956 6.741 19.032 -0.3944 0.3246 0.4526 + 69GLY N56557 6.154 6.657 19.105 -0.0233 0.4647 0.2837 + 69GLY HN56558 6.192 6.618 19.188 -2.6749 0.6553 1.6755 + 69GLY CA56559 6.231 6.663 18.976 -0.8614 -0.1091 -0.4784 + 69GLY HA156560 6.331 6.625 18.991 -0.5838 0.8112 0.0873 + 69GLY HA256561 6.234 6.765 18.943 -0.6935 0.5688 1.4654 + 69GLY C56562 6.181 6.571 18.859 -0.0645 0.3181 0.3868 + 69GLY O56563 6.072 6.509 18.862 0.1593 -0.2697 0.3697 + 70VAL N56564 6.259 6.553 18.750 0.0128 -0.4736 -0.0955 + 70VAL HN56565 6.352 6.588 18.756 0.0797 -0.7164 0.3894 + 70VAL CA56566 6.228 6.455 18.645 1.2763 -0.1985 -0.4279 + 70VAL HA56567 6.128 6.474 18.611 1.2691 -0.7321 -0.7259 + 70VAL CB56568 6.322 6.480 18.530 0.0632 -0.3129 1.6132 + 70VAL HB56569 6.316 6.401 18.452 -2.1007 0.4631 0.9292 + 70VAL CG156570 6.281 6.611 18.463 -0.2420 0.0545 -0.0652 + 70VAL HG1156571 6.172 6.621 18.449 -0.2184 -1.9919 -2.3753 + 70VAL HG1256572 6.356 6.626 18.383 0.1742 1.1242 0.4997 + 70VAL HG1356573 6.298 6.692 18.537 -0.6911 -0.0101 0.1101 + 70VAL CG256574 6.465 6.512 18.579 -0.7508 -0.3803 -0.1392 + 70VAL HG2156575 6.475 6.611 18.629 -0.4890 0.0984 -1.1128 + 70VAL HG2256576 6.536 6.510 18.493 -0.6175 -0.8643 -0.0179 + 70VAL HG2356577 6.503 6.433 18.647 1.5390 -1.0729 -2.0809 + 70VAL C56578 6.242 6.313 18.693 -0.8121 0.1831 -0.1817 + 70VAL O56579 6.190 6.220 18.625 0.0465 0.4233 -0.1406 + 71GLY N56580 6.331 6.293 18.796 -0.2449 0.4912 0.3270 + 71GLY HN56581 6.362 6.365 18.858 0.4086 -1.7770 2.8679 + 71GLY CA56582 6.393 6.157 18.819 -0.3199 -0.1597 0.6643 + 71GLY HA156583 6.312 6.088 18.836 -0.5250 0.5562 2.9517 + 71GLY HA256584 6.454 6.163 18.908 -0.2243 -1.6039 0.7202 + 71GLY C56585 6.493 6.107 18.711 0.3696 -0.2230 0.6021 + 71GLY O56586 6.490 6.158 18.594 -0.0997 0.0955 -0.2724 + 72LEU N56587 6.563 6.001 18.740 0.2477 -0.5080 -0.4455 + 72LEU HN56588 6.552 5.955 18.827 1.7548 1.5425 0.9112 + 72LEU CA56589 6.657 5.942 18.648 0.0390 0.1066 0.8233 + 72LEU HA56590 6.743 6.004 18.627 -1.0385 0.7229 -2.3729 + 72LEU CB56591 6.707 5.810 18.712 0.0004 0.0316 -0.4337 + 72LEU HB156592 6.625 5.736 18.718 0.6024 -0.6115 0.1300 + 72LEU HB256593 6.734 5.845 18.814 0.1989 1.9306 -1.0957 + 72LEU CG56594 6.827 5.749 18.639 -0.1124 -0.0524 -0.2219 + 72LEU HG56595 6.811 5.718 18.533 -2.3992 0.1614 0.0090 + 72LEU CD156596 6.954 5.848 18.634 -0.6610 -0.1465 -0.3934 + 72LEU HD1156597 6.926 5.939 18.577 -1.4947 0.9563 1.6533 + 72LEU HD1256598 7.044 5.792 18.600 -1.3437 -1.6109 0.1458 + 72LEU HD1356599 6.974 5.889 18.735 0.2566 0.9266 -0.9857 + 72LEU CD256600 6.866 5.618 18.711 0.1529 -0.3558 0.3800 + 72LEU HD2156601 6.918 5.642 18.805 1.1291 -0.2124 -0.1823 + 72LEU HD2256602 6.952 5.576 18.655 0.9441 2.7291 -0.9083 + 72LEU HD2356603 6.783 5.544 18.712 -1.4876 1.4163 0.3669 + 72LEU C56604 6.604 5.910 18.506 -0.3473 -0.0927 -0.0795 + 72LEU O56605 6.675 5.923 18.409 1.0601 0.5047 -0.0558 + 73LEU N56606 6.482 5.857 18.495 -0.3747 0.3684 -0.5687 + 73LEU HN56607 6.420 5.852 18.572 -2.6552 -2.4613 -2.3451 + 73LEU CA56608 6.408 5.831 18.369 -0.4118 -0.2589 -0.0826 + 73LEU HA56609 6.468 5.758 18.317 0.2819 0.8929 -0.9432 + 73LEU CB56610 6.261 5.788 18.409 -0.6695 0.0548 -0.5090 + 73LEU HB156611 6.205 5.853 18.480 -1.8313 1.5328 -2.6618 + 73LEU HB256612 6.268 5.703 18.480 0.0349 1.5649 1.3396 + 73LEU CG56613 6.164 5.754 18.300 -0.0402 0.9124 0.5551 + 73LEU HG56614 6.163 5.842 18.232 -1.3244 0.5025 0.0152 + 73LEU CD156615 6.216 5.627 18.219 0.5667 -0.0577 0.7784 + 73LEU HD1156616 6.314 5.643 18.168 0.1757 -2.1287 -0.7586 + 73LEU HD1256617 6.146 5.604 18.136 0.4575 2.2038 0.1791 + 73LEU HD1356618 6.229 5.550 18.298 1.0689 -0.3426 0.4266 + 73LEU CD256619 6.032 5.726 18.366 -0.0591 0.3988 -0.2760 + 73LEU HD2156620 5.961 5.705 18.283 1.7425 1.3933 -2.1381 + 73LEU HD2256621 6.003 5.810 18.433 0.8029 -1.7235 2.9920 + 73LEU HD2356622 6.039 5.640 18.436 1.0392 0.2727 -0.5254 + 73LEU C56623 6.403 5.958 18.275 -0.6765 -0.6802 0.5250 + 73LEU O56624 6.426 5.945 18.155 -0.5411 0.7577 -0.0909 + 74GLY N56625 6.390 6.085 18.326 0.3453 0.2779 -0.2679 + 74GLY HN56626 6.390 6.098 18.425 0.8535 -0.9778 -0.0860 + 74GLY CA56627 6.397 6.200 18.244 0.5453 0.2476 -0.1263 + 74GLY HA156628 6.323 6.269 18.281 -2.4396 -0.6469 -3.7661 + 74GLY HA256629 6.369 6.169 18.144 -0.3594 1.6790 -0.3544 + 74GLY C56630 6.535 6.270 18.229 0.1144 0.5751 -0.1295 + 74GLY O56631 6.552 6.347 18.137 -0.1868 -0.9780 -0.0060 + 75ILE N56632 6.635 6.221 18.310 -0.2501 0.3031 -0.0307 + 75ILE HN56633 6.606 6.159 18.382 -1.1717 0.0970 -0.5640 + 75ILE CA56634 6.777 6.225 18.274 0.3595 0.4989 0.1270 + 75ILE HA56635 6.809 6.328 18.265 2.0986 -0.1618 -2.1476 + 75ILE CB56636 6.863 6.174 18.393 -0.0884 -0.0113 0.0070 + 75ILE HB56637 6.817 6.081 18.433 -3.0107 1.3881 0.1241 + 75ILE CG256638 7.000 6.131 18.343 -0.1444 0.6233 0.4346 + 75ILE HG2156639 7.052 6.209 18.284 1.9453 0.1168 1.4915 + 75ILE HG2256640 7.000 6.049 18.269 -0.8028 1.4770 -0.5269 + 75ILE HG2356641 7.070 6.108 18.427 -1.0625 -3.2179 0.3202 + 75ILE CG156642 6.865 6.286 18.502 0.5362 -0.3831 0.4112 + 75ILE HG1156643 6.761 6.294 18.540 0.9344 -1.4086 1.8095 + 75ILE HG1256644 6.900 6.383 18.460 -0.7817 0.0713 0.3206 + 75ILE CD56645 6.954 6.258 18.620 0.5782 -0.2750 0.1393 + 75ILE HD156646 6.943 6.338 18.695 -1.8189 0.4377 -0.8798 + 75ILE HD256647 7.060 6.240 18.592 -0.1506 -1.1469 -2.3933 + 75ILE HD356648 6.901 6.165 18.652 -0.2998 -0.5675 -1.9781 + 75ILE C56649 6.800 6.143 18.151 -0.0587 -0.6318 0.5520 + 75ILE O56650 6.855 6.186 18.054 0.4603 -0.6382 0.5881 + 76ALA N56651 6.748 6.020 18.140 0.0914 -0.4394 0.0052 + 76ALA HN56652 6.695 5.984 18.216 0.0686 -1.0390 -0.2871 + 76ALA CA56653 6.776 5.928 18.031 0.1158 0.2587 -0.4048 + 76ALA HA56654 6.883 5.926 18.012 0.5724 2.0834 1.5499 + 76ALA CB56655 6.737 5.791 18.085 -0.2200 -0.6094 -0.0690 + 76ALA HB156656 6.633 5.797 18.121 -1.2913 -3.5774 -2.2682 + 76ALA HB256657 6.807 5.773 18.169 0.3701 0.3310 -0.3380 + 76ALA HB356658 6.753 5.713 18.008 -0.1845 -0.1435 -0.5464 + 76ALA C56659 6.711 5.966 17.894 0.1427 -0.4962 -0.6596 + 76ALA O56660 6.757 5.940 17.786 0.2219 -0.2263 0.1520 + 77TRP N56661 6.598 6.034 17.906 -0.3732 0.1692 0.2205 + 77TRP HN56662 6.556 6.053 17.994 0.1826 -0.8243 0.7213 + 77TRP CA56663 6.545 6.106 17.791 -0.0555 -0.2294 0.3898 + 77TRP HA56664 6.521 6.034 17.715 0.1619 -0.0027 0.1052 + 77TRP CB56665 6.416 6.174 17.842 0.1365 0.3965 -0.4756 + 77TRP HB156666 6.399 6.277 17.804 -0.4848 0.3075 -0.4459 + 77TRP HB256667 6.425 6.190 17.952 -0.1716 0.1407 -0.4120 + 77TRP CG56668 6.287 6.100 17.813 -0.2190 -0.5108 -0.1967 + 77TRP CD156669 6.198 6.043 17.902 -0.3294 -0.5087 -0.3052 + 77TRP HD156670 6.224 6.032 18.006 -0.1928 -0.9006 -0.3802 + 77TRP NE156671 6.102 5.977 17.827 0.0138 -0.4091 -0.0442 + 77TRP HE156672 6.052 5.899 17.858 0.4856 0.4152 3.0710 + 77TRP CE256673 6.126 6.002 17.690 -0.7053 -0.1801 -0.1650 + 77TRP CD256674 6.246 6.075 17.678 -0.4184 -0.3926 0.2144 + 77TRP CE356675 6.292 6.109 17.554 0.2738 0.8917 0.6103 + 77TRP HE356676 6.379 6.171 17.541 0.7282 0.4060 1.2391 + 77TRP CZ356677 6.221 6.063 17.441 -0.6292 -0.1921 0.4542 + 77TRP HZ356678 6.238 6.093 17.339 -0.9093 0.6703 0.6454 + 77TRP CZ256679 6.053 5.963 17.578 0.1807 -0.3544 0.8826 + 77TRP HZ256680 5.959 5.911 17.590 -0.3348 0.6007 1.0286 + 77TRP CH256681 6.107 5.985 17.451 -0.3759 0.2222 0.5895 + 77TRP HH256682 6.063 5.942 17.362 -1.5650 -1.8950 2.1185 + 77TRP C56683 6.637 6.211 17.721 0.2229 0.2882 -0.4007 + 77TRP O56684 6.637 6.216 17.598 -0.0009 0.3641 -0.1683 + 78ALA N56685 6.707 6.292 17.806 -0.2576 0.0478 -0.1112 + 78ALA HN56686 6.705 6.271 17.904 -1.4764 1.7643 0.2864 + 78ALA CA56687 6.799 6.402 17.765 -0.6763 0.5453 0.7826 + 78ALA HA56688 6.746 6.470 17.699 1.5837 1.5120 -0.1415 + 78ALA CB56689 6.835 6.481 17.892 0.1962 0.4325 0.1175 + 78ALA HB156690 6.890 6.576 17.872 1.1002 -0.3493 -1.3372 + 78ALA HB256691 6.892 6.416 17.961 -1.8853 0.4971 1.9978 + 78ALA HB356692 6.742 6.512 17.945 -1.2629 -0.0425 -2.0097 + 78ALA C56693 6.912 6.343 17.684 -0.5539 0.6928 -0.3057 + 78ALA O56694 6.966 6.392 17.588 0.5276 -0.0471 0.0056 + 79PHE N56695 6.953 6.226 17.732 0.1743 -0.0506 0.1298 + 79PHE HN56696 6.914 6.172 17.807 -0.1706 -2.6138 -1.7574 + 79PHE CA56697 7.047 6.150 17.654 0.4178 -0.2018 -0.8499 + 79PHE HA56698 7.124 6.220 17.626 0.8122 0.0488 0.7433 + 79PHE CB56699 7.103 6.029 17.743 -0.2302 -0.8161 0.4045 + 79PHE HB156700 7.146 5.951 17.677 0.3266 -0.0355 -0.1752 + 79PHE HB256701 7.019 5.984 17.799 -2.6521 1.8880 -0.8148 + 79PHE CG56702 7.224 6.094 17.821 0.5815 0.0213 -0.3537 + 79PHE CD156703 7.344 6.104 17.757 -0.3424 -0.4197 0.3519 + 79PHE HD156704 7.363 6.067 17.658 0.0794 -1.5135 0.8224 + 79PHE CE156705 7.458 6.149 17.828 -0.4307 0.3217 -0.1736 + 79PHE HE156706 7.553 6.146 17.778 -1.2934 0.4754 -1.9186 + 79PHE CZ56707 7.451 6.187 17.959 -0.1029 0.1271 -0.4004 + 79PHE HZ56708 7.533 6.232 18.012 -1.5355 2.5685 -0.1308 + 79PHE CD256709 7.206 6.140 17.957 0.5957 0.4214 0.2225 + 79PHE HD256710 7.112 6.135 18.010 1.7736 -0.7375 2.3676 + 79PHE CE256711 7.324 6.184 18.023 0.1724 -0.0075 -0.3141 + 79PHE HE256712 7.321 6.220 18.125 -0.6932 -2.2500 0.5154 + 79PHE C56713 7.010 6.106 17.518 0.3343 0.5034 -0.0341 + 79PHE O56714 7.091 6.101 17.428 -0.3316 -0.0206 -0.9062 + 80GLY N56715 6.887 6.053 17.497 -0.2880 -0.1694 0.4031 + 80GLY HN56716 6.821 6.042 17.571 1.4047 1.4474 2.2954 + 80GLY CA56717 6.847 6.011 17.363 0.0219 -0.0799 0.0181 + 80GLY HA156718 6.764 5.944 17.379 -0.0567 -0.0036 -0.0743 + 80GLY HA256719 6.935 5.977 17.310 0.7064 1.7088 -0.0342 + 80GLY C56720 6.790 6.111 17.271 0.4934 -0.2530 0.5189 + 80GLY O56721 6.800 6.101 17.149 0.1815 -0.6785 0.0929 + 81GLY N56722 6.717 6.211 17.329 0.4307 0.5130 0.2095 + 81GLY HN56723 6.697 6.189 17.424 -0.6858 -2.4121 -0.5752 + 81GLY CA56724 6.638 6.299 17.247 -0.0894 0.2373 0.7854 + 81GLY HA156725 6.579 6.364 17.310 -0.5944 0.1419 0.4191 + 81GLY HA256726 6.583 6.244 17.172 0.5730 -0.1393 0.5705 + 81GLY C56727 6.725 6.405 17.179 0.2429 -0.2840 0.3753 + 81GLY O56728 6.696 6.450 17.068 -0.0205 -0.5489 0.4404 + 82MET N56729 6.835 6.440 17.246 -0.1293 0.4980 -0.1912 + 82MET HN56730 6.839 6.409 17.341 0.5207 0.8718 -0.0945 + 82MET CA56731 6.951 6.526 17.194 0.9807 -0.1612 -0.5787 + 82MET HA56732 6.902 6.612 17.151 -0.8894 -1.6468 -1.5447 + 82MET CB56733 7.058 6.560 17.296 -0.4562 0.2517 -0.4028 + 82MET HB156734 7.148 6.605 17.248 1.1562 -1.4149 0.8935 + 82MET HB256735 7.089 6.465 17.346 1.8288 1.4003 0.5140 + 82MET CG56736 7.004 6.657 17.395 1.4845 -0.5182 -0.1598 + 82MET HG156737 7.084 6.691 17.465 -0.0353 2.0708 0.4661 + 82MET HG256738 6.924 6.613 17.459 0.0442 3.4919 1.0738 + 82MET SD56739 6.936 6.811 17.345 0.4249 -0.4046 0.1466 + 82MET CE56740 7.072 6.890 17.244 0.4077 -0.4300 -0.7226 + 82MET HE156741 7.071 6.835 17.147 -2.1787 -2.6340 0.4000 + 82MET HE256742 7.166 6.890 17.303 -0.1297 -0.7440 0.1488 + 82MET HE356743 7.042 6.994 17.219 0.0730 -0.4430 -0.3850 + 82MET C56744 7.020 6.474 17.069 0.0996 0.7957 -0.1596 + 82MET O56745 7.043 6.546 16.968 -0.3990 0.8177 0.8543 + 83ILE N56746 7.045 6.344 17.066 0.6052 0.2746 0.0514 + 83ILE HN56747 7.045 6.291 17.150 0.6716 0.5383 0.2192 + 83ILE CA56748 7.098 6.277 16.948 -0.0650 -0.6835 -0.3058 + 83ILE HA56749 7.189 6.323 16.913 -0.2478 -0.5072 -0.5499 + 83ILE CB56750 7.125 6.128 16.982 0.2146 -0.9411 -0.2698 + 83ILE HB56751 7.025 6.096 17.018 -0.8024 0.4372 -1.7344 + 83ILE CG256752 7.173 6.036 16.865 -0.2481 -0.3275 0.7229 + 83ILE HG2156753 7.095 6.016 16.787 0.9971 0.8859 -0.8957 + 83ILE HG2256754 7.218 5.941 16.903 0.4859 -0.4449 -0.4011 + 83ILE HG2356755 7.246 6.102 16.814 -1.2915 3.1299 3.3351 + 83ILE CG156756 7.213 6.106 17.108 0.2281 -0.2701 0.9541 + 83ILE HG1156757 7.221 5.997 17.124 0.4980 -1.0145 -3.2220 + 83ILE HG1256758 7.180 6.150 17.205 -1.4684 0.2527 0.1821 + 83ILE CD56759 7.357 6.169 17.093 -0.2881 -0.1450 -0.6180 + 83ILE HD156760 7.340 6.277 17.111 -0.0511 -0.2870 0.5949 + 83ILE HD256761 7.402 6.139 16.996 -1.3280 0.6955 -1.3672 + 83ILE HD356762 7.428 6.127 17.168 -0.3416 -0.0699 -0.5251 + 83ILE C56763 7.002 6.277 16.837 -0.5778 -0.2876 0.3696 + 83ILE O56764 7.045 6.309 16.724 0.0264 0.5725 0.1472 + 84PHE N56765 6.872 6.256 16.854 -0.1221 0.0049 0.0987 + 84PHE HN56766 6.834 6.237 16.945 -0.2252 -0.3901 -0.0232 + 84PHE CA56767 6.770 6.269 16.744 0.3982 -0.2715 0.9467 + 84PHE HA56768 6.798 6.198 16.668 -0.7465 0.1349 0.1134 + 84PHE CB56769 6.620 6.235 16.787 0.1299 0.3616 0.2428 + 84PHE HB156770 6.611 6.294 16.880 -0.4372 0.3990 0.1660 + 84PHE HB256771 6.619 6.128 16.817 0.5130 0.9396 2.5348 + 84PHE CG56772 6.518 6.270 16.685 -0.1435 -0.7744 0.6252 + 84PHE CD156773 6.530 6.228 16.545 0.2743 0.4352 -0.3424 + 84PHE HD156774 6.614 6.163 16.529 -0.3650 -0.5790 0.3001 + 84PHE CE156775 6.430 6.262 16.454 -0.4564 0.1937 0.2836 + 84PHE HE156776 6.434 6.220 16.355 -0.2195 -1.4862 0.9721 + 84PHE CZ56777 6.323 6.350 16.489 0.3813 0.0224 -0.8487 + 84PHE HZ56778 6.248 6.387 16.421 -1.0616 2.4236 1.8107 + 84PHE CD256779 6.406 6.349 16.724 0.2934 -0.6102 0.1135 + 84PHE HD256780 6.404 6.381 16.827 -2.4403 1.9420 -0.6042 + 84PHE CE256781 6.312 6.389 16.627 -0.0294 0.0506 0.6710 + 84PHE HE256782 6.227 6.449 16.657 -0.0494 0.6804 -0.6009 + 84PHE C56783 6.775 6.408 16.672 0.1583 0.0915 0.0937 + 84PHE O56784 6.797 6.420 16.552 -0.1371 0.7008 0.2289 + 85ILE N56785 6.777 6.519 16.754 -0.7225 0.0740 -1.0453 + 85ILE HN56786 6.770 6.503 16.852 2.0630 -1.0459 -0.9328 + 85ILE CA56787 6.794 6.659 16.715 0.8925 0.4552 -0.4087 + 85ILE HA56788 6.711 6.684 16.652 0.3791 2.7060 1.0495 + 85ILE CB56789 6.777 6.751 16.845 -0.1518 0.2501 -0.1223 + 85ILE HB56790 6.848 6.712 16.920 -1.8802 0.9080 1.9371 + 85ILE CG256791 6.805 6.897 16.812 -0.0664 -1.0022 -0.1551 + 85ILE HG2156792 6.909 6.914 16.778 -0.3594 -0.3711 -0.7585 + 85ILE HG2256793 6.802 6.963 16.901 0.5739 -0.7156 -0.3389 + 85ILE HG2356794 6.736 6.955 16.748 -0.7773 -0.7354 0.8256 + 85ILE CG156795 6.642 6.742 16.912 0.4211 -0.1362 -0.6627 + 85ILE HG1156796 6.620 6.635 16.931 -0.2070 -0.0448 -0.8826 + 85ILE HG1256797 6.561 6.768 16.841 0.2545 0.1263 -0.3823 + 85ILE CD56798 6.632 6.819 17.036 0.1880 -0.3350 -0.2311 + 85ILE HD156799 6.540 6.784 17.088 -1.2356 -1.4594 -3.2531 + 85ILE HD256800 6.634 6.930 17.027 1.8359 -0.1348 1.8660 + 85ILE HD356801 6.723 6.788 17.091 0.8243 1.1026 -0.4319 + 85ILE C56802 6.923 6.687 16.644 -0.1175 -0.4161 0.0623 + 85ILE O56803 6.924 6.733 16.526 -0.3225 -0.1255 -0.0230 + 86LEU N56804 7.039 6.657 16.707 -0.2795 0.1702 0.6850 + 86LEU HN56805 7.031 6.610 16.795 -0.2456 -0.0970 0.5455 + 86LEU CA56806 7.165 6.702 16.656 0.3628 -0.3884 -0.6773 + 86LEU HA56807 7.156 6.805 16.627 -0.9003 -0.3202 -0.0967 + 86LEU CB56808 7.263 6.680 16.771 0.1971 -0.2470 -0.3062 + 86LEU HB156809 7.369 6.681 16.738 0.3214 -0.5565 0.0816 + 86LEU HB256810 7.255 6.585 16.827 0.0329 0.2633 0.5475 + 86LEU CG56811 7.248 6.785 16.893 0.0158 0.0425 0.8225 + 86LEU HG56812 7.142 6.772 16.924 -0.1336 -3.0482 -0.6111 + 86LEU CD156813 7.340 6.745 17.014 0.0134 -0.0864 -0.1308 + 86LEU HD1156814 7.314 6.639 17.032 -1.3480 0.0598 -1.0721 + 86LEU HD1256815 7.328 6.825 17.090 -1.5459 -0.4901 0.0855 + 86LEU HD1356816 7.445 6.757 16.979 -0.5719 1.6935 -1.4348 + 86LEU CD256817 7.265 6.922 16.845 0.3921 -0.2455 -0.4795 + 86LEU HD2156818 7.366 6.942 16.805 1.9988 -0.1831 3.2317 + 86LEU HD2256819 7.250 6.988 16.933 -1.0042 -1.0193 -0.0987 + 86LEU HD2356820 7.186 6.963 16.778 -1.3111 1.6151 2.4177 + 86LEU C56821 7.212 6.625 16.530 -0.0993 0.2428 0.4888 + 86LEU O56822 7.258 6.683 16.430 -0.0429 -0.6112 0.1279 + 87VAL N56823 7.191 6.495 16.517 0.0176 -0.0660 0.1878 + 87VAL HN56824 7.161 6.437 16.593 0.5752 -0.4689 0.1063 + 87VAL CA56825 7.222 6.417 16.399 0.3065 0.0680 -0.9262 + 87VAL HA56826 7.323 6.434 16.365 0.3354 1.4222 -0.2267 + 87VAL CB56827 7.220 6.268 16.440 1.0024 0.1147 0.0541 + 87VAL HB56828 7.132 6.247 16.504 1.1942 1.2938 0.7364 + 87VAL CG156829 7.246 6.172 16.321 0.7986 0.4702 0.0155 + 87VAL HG1156830 7.350 6.194 16.288 0.1072 -1.3057 -3.8090 + 87VAL HG1256831 7.175 6.199 16.240 0.7828 -0.2932 -0.2273 + 87VAL HG1356832 7.231 6.065 16.347 0.7579 0.5715 0.4251 + 87VAL CG256833 7.339 6.247 16.536 0.1152 0.1459 0.1194 + 87VAL HG2156834 7.323 6.292 16.636 1.0154 -0.0164 0.3409 + 87VAL HG2256835 7.431 6.285 16.487 0.3658 -2.2146 -1.4133 + 87VAL HG2356836 7.338 6.136 16.547 -2.7519 -0.0752 -1.1607 + 87VAL C56837 7.129 6.451 16.282 0.0914 0.5364 -0.3380 + 87VAL O56838 7.173 6.463 16.167 0.2276 0.5189 -0.3809 + 88TYR N56839 7.004 6.482 16.314 -0.0725 -0.0400 0.3419 + 88TYR HN56840 6.985 6.477 16.412 0.1168 -0.1749 0.3727 + 88TYR CA56841 6.905 6.532 16.216 -0.0522 -0.3465 0.1387 + 88TYR HA56842 6.900 6.467 16.130 -4.4488 -2.9554 2.0212 + 88TYR CB56843 6.764 6.563 16.278 0.4307 -0.6890 -0.4189 + 88TYR HB156844 6.772 6.625 16.369 -1.4939 -1.0822 0.0436 + 88TYR HB256845 6.720 6.467 16.312 1.7964 -1.0152 0.5089 + 88TYR CG56846 6.657 6.624 16.187 0.2275 0.1227 -0.5077 + 88TYR CD156847 6.571 6.541 16.111 -0.5092 -0.5689 -0.4944 + 88TYR HD156848 6.580 6.434 16.117 0.3515 -0.5929 -1.7663 + 88TYR CE156849 6.477 6.603 16.022 -0.1226 -1.1817 0.5816 + 88TYR HE156850 6.416 6.537 15.962 -0.1955 -0.5053 -0.0961 + 88TYR CZ56851 6.470 6.742 16.004 0.0424 -0.5986 -0.0724 + 88TYR OH56852 6.359 6.798 15.929 -0.0828 -0.0376 -0.3654 + 88TYR HH56853 6.311 6.722 15.893 -2.5326 0.8721 0.7444 + 88TYR CD256854 6.647 6.764 16.181 -0.5712 0.1362 0.1704 + 88TYR HD256855 6.714 6.823 16.241 0.6183 -2.3406 1.4099 + 88TYR CE256856 6.550 6.820 16.084 0.3406 -0.2993 0.0762 + 88TYR HE256857 6.530 6.925 16.096 -1.7172 -0.8198 1.7465 + 88TYR C56858 6.961 6.660 16.157 -0.0573 -0.2220 1.1382 + 88TYR O56859 6.967 6.674 16.035 -0.1151 -0.1766 0.0321 + 89CYS N56860 7.002 6.760 16.238 -0.1559 0.1114 -0.1557 + 89CYS HN56861 6.998 6.745 16.336 1.0580 -1.0608 -0.2606 + 89CYS CA56862 7.058 6.891 16.196 -0.0690 0.3253 0.3626 + 89CYS HA56863 6.991 6.954 16.140 1.9558 1.6958 -0.6277 + 89CYS CB56864 7.081 6.974 16.321 -0.5571 0.6548 0.6126 + 89CYS HB156865 7.109 7.071 16.275 -1.2294 0.2590 -0.6724 + 89CYS HB256866 7.165 6.946 16.388 0.5465 0.2365 -0.8913 + 89CYS SG56867 6.930 7.027 16.415 0.1089 0.3087 -0.1590 + 89CYS HG156868 6.886 6.903 16.432 -1.3665 1.1337 2.9605 + 89CYS C56869 7.196 6.881 16.118 -0.2599 0.1703 0.5389 + 89CYS O56870 7.221 6.965 16.030 -0.4321 0.5712 -0.2668 + 90THR N56871 7.294 6.795 16.165 0.6683 0.0471 1.2611 + 90THR HN56872 7.284 6.727 16.239 3.3815 0.0219 1.7272 + 90THR CA56873 7.425 6.792 16.105 -0.5484 0.2065 -0.0611 + 90THR HA56874 7.439 6.880 16.045 -0.8696 -1.1150 -2.1827 + 90THR CB56875 7.541 6.766 16.200 -0.1607 -0.1831 -0.5730 + 90THR HB56876 7.641 6.759 16.152 -0.5745 0.5058 -1.5458 + 90THR OG156877 7.519 6.643 16.273 -0.1938 0.3395 0.3019 + 90THR HG156878 7.444 6.659 16.330 -0.3368 -2.1791 0.9033 + 90THR CG256879 7.542 6.874 16.310 -0.2269 0.1344 0.9768 + 90THR HG2156880 7.444 6.865 16.362 -1.1322 2.7940 -0.0880 + 90THR HG2256881 7.527 6.969 16.254 -0.2799 1.2074 2.7349 + 90THR HG2356882 7.631 6.872 16.376 0.9340 -0.8722 -0.5352 + 90THR C56883 7.447 6.690 15.993 0.0315 -0.1542 -0.2491 + 90THR O56884 7.546 6.693 15.923 -0.0121 -0.0617 0.1554 + 91ALA N56885 7.345 6.611 15.951 -0.0948 0.2918 0.7806 + 91ALA HN56886 7.258 6.608 16.001 -1.3948 3.1813 -1.0057 + 91ALA CA56887 7.365 6.509 15.843 0.1069 -0.8677 -0.1393 + 91ALA HA56888 7.423 6.428 15.884 0.4736 0.0523 1.2272 + 91ALA CB56889 7.223 6.458 15.809 -0.0226 0.9148 -0.1656 + 91ALA HB156890 7.165 6.552 15.794 2.7939 3.1264 1.6272 + 91ALA HB256891 7.178 6.403 15.894 1.1735 -0.9832 -0.7027 + 91ALA HB356892 7.212 6.386 15.726 -0.0911 -0.8680 1.3278 + 91ALA C56893 7.416 6.546 15.709 -0.2176 -0.1290 0.2106 + 91ALA O56894 7.489 6.481 15.644 0.2899 0.5004 -0.6532 + 92GLY N56895 7.382 6.664 15.661 -0.2239 0.6103 -0.3120 + 92GLY HN56896 7.334 6.728 15.721 2.1001 0.5349 1.7858 + 92GLY CA56897 7.419 6.703 15.526 -0.1151 -0.4143 0.4580 + 92GLY HA156898 7.343 6.766 15.483 0.8629 1.5777 1.5015 + 92GLY HA256899 7.437 6.617 15.462 0.8832 0.9324 -1.1516 + 92GLY C56900 7.533 6.800 15.521 0.0463 -0.0813 0.4416 + 92GLY O56901 7.587 6.834 15.422 -0.2737 -0.3682 0.5022 + 93ILE N56902 7.574 6.860 15.641 0.4280 0.6948 0.2182 + 93ILE HN56903 7.519 6.835 15.720 0.4859 1.0543 0.3754 + 93ILE CA56904 7.693 6.941 15.660 -0.6284 0.3617 0.3501 + 93ILE HA56905 7.712 6.982 15.562 -1.8001 -0.7972 -0.4000 + 93ILE CB56906 7.674 7.046 15.764 -0.0137 -0.0055 0.6399 + 93ILE HB56907 7.655 6.995 15.861 -0.7619 -0.5737 0.2067 + 93ILE CG256908 7.795 7.136 15.776 -0.0907 0.3094 0.1950 + 93ILE HG2156909 7.881 7.072 15.806 -2.0241 -3.5716 -1.6985 + 93ILE HG2256910 7.780 7.208 15.859 0.1723 1.1496 -0.4761 + 93ILE HG2356911 7.825 7.196 15.687 -2.0539 2.3342 0.8077 + 93ILE CG156912 7.553 7.133 15.744 0.5258 -0.1347 -0.5019 + 93ILE HG1156913 7.551 7.208 15.826 0.4844 0.2049 -0.8111 + 93ILE HG1256914 7.466 7.065 15.752 -1.4474 2.1321 -1.6011 + 93ILE CD56915 7.546 7.214 15.616 0.2211 0.6998 -0.2020 + 93ILE HD156916 7.545 7.149 15.526 0.1986 -2.0647 1.6471 + 93ILE HD256917 7.633 7.283 15.614 -0.0962 1.0771 -1.2108 + 93ILE HD356918 7.449 7.266 15.621 -0.0851 0.0414 1.0949 + 93ILE C56919 7.813 6.853 15.688 -0.1808 -0.8403 0.1821 + 93ILE O56920 7.920 6.890 15.634 0.8151 -0.2240 -0.3561 + 94SER N56921 7.800 6.745 15.771 -0.1307 0.4003 0.1865 + 94SER HN56922 7.721 6.738 15.832 -1.2155 -0.6879 -1.2734 + 94SER CA56923 7.918 6.660 15.813 -0.2002 -0.7516 -0.0775 + 94SER HA56924 8.003 6.682 15.750 0.4828 -0.3784 0.9464 + 94SER CB56925 7.962 6.696 15.954 0.3044 -0.9725 -0.7134 + 94SER HB156926 7.990 6.803 15.952 -1.1073 -0.5956 -1.7091 + 94SER HB256927 8.053 6.640 15.985 1.9634 1.4987 -0.8256 + 94SER OG56928 7.852 6.691 16.045 0.6987 -0.3211 -0.2115 + 94SER HG156929 7.903 6.665 16.122 3.5665 -1.6402 -2.3653 + 94SER C56930 7.890 6.512 15.809 0.7045 0.1728 0.0038 + 94SER O56931 7.977 6.434 15.783 0.7231 0.6897 0.0440 + 95GLY N56932 7.763 6.469 15.827 -0.0038 -0.6865 0.4889 + 95GLY HN56933 7.699 6.542 15.852 -0.4734 -0.7524 -0.4552 + 95GLY CA56934 7.730 6.326 15.840 0.6839 0.1716 0.1050 + 95GLY HA156935 7.810 6.258 15.815 1.4323 -0.2515 3.2979 + 95GLY HA256936 7.636 6.303 15.792 0.0195 -0.6934 1.7559 + 95GLY C56937 7.703 6.294 15.986 -0.2478 -0.1365 -0.0716 + 95GLY O56938 7.677 6.179 16.019 0.3691 0.0905 0.0855 + 96GLY N56939 7.693 6.402 16.072 -0.1265 0.0856 0.2340 + 96GLY HN56940 7.744 6.484 16.046 0.8937 -0.2527 1.1268 + 96GLY CA56941 7.661 6.405 16.208 0.1289 0.2439 0.2195 + 96GLY HA156942 7.554 6.408 16.219 0.3382 0.6023 2.8198 + 96GLY HA256943 7.716 6.486 16.254 0.2032 0.3227 -0.0094 + 96GLY C56944 7.711 6.289 16.294 -0.2200 0.4406 0.1023 + 96GLY O56945 7.633 6.209 16.345 0.1624 0.2799 -0.6159 + 97HSD N56946 7.842 6.272 16.315 -0.1200 -0.3273 -0.2616 + 97HSD HN56947 7.912 6.337 16.286 -1.1107 1.2846 0.7694 + 97HSD CA56948 7.884 6.163 16.396 0.4810 -0.0592 -0.3354 + 97HSD HA56949 7.826 6.074 16.373 -0.0232 -0.2513 1.4826 + 97HSD CB56950 8.032 6.129 16.362 -0.3442 -0.4005 -0.1653 + 97HSD HB156951 8.082 6.061 16.435 -1.2073 0.6033 1.4322 + 97HSD HB256952 8.086 6.226 16.358 -2.2651 0.6901 -0.8085 + 97HSD ND156953 7.956 6.062 16.130 -0.1572 -1.3365 -0.1845 + 97HSD HD156954 7.858 6.079 16.138 0.2936 1.4884 0.3406 + 97HSD CG56955 8.047 6.074 16.229 -0.7984 0.0505 0.2850 + 97HSD CE156956 8.018 6.003 16.024 0.1662 0.5383 -0.4712 + 97HSD HE156957 7.969 5.988 15.928 -1.0523 2.9884 -0.2994 + 97HSD NE256958 8.141 5.974 16.051 0.3518 -0.2254 -0.0385 + 97HSD CD256959 8.160 6.015 16.181 -0.3465 -0.5396 -0.2691 + 97HSD HD256960 8.260 5.999 16.219 -1.1869 -0.6184 2.0624 + 97HSD C56961 7.880 6.184 16.539 0.0804 0.1846 0.5938 + 97HSD O56962 7.835 6.092 16.612 0.0851 0.2794 0.5162 + 98ILE N56963 7.918 6.304 16.587 -0.4847 0.3208 -0.7042 + 98ILE HN56964 7.967 6.371 16.531 0.4492 0.3755 0.1530 + 98ILE CA56965 7.892 6.362 16.721 0.0952 0.2572 0.3749 + 98ILE HA56966 7.933 6.462 16.714 -0.9757 0.8579 2.1570 + 98ILE CB56967 7.740 6.378 16.756 0.6564 -0.2914 -0.4735 + 98ILE HB56968 7.699 6.281 16.792 -1.7492 1.5699 2.2282 + 98ILE CG256969 7.716 6.475 16.874 -0.4022 0.5147 0.1079 + 98ILE HG2156970 7.748 6.573 16.832 0.4050 -1.0175 -3.1605 + 98ILE HG2256971 7.768 6.447 16.968 -1.9155 1.1612 1.1701 + 98ILE HG2356972 7.607 6.469 16.893 -0.6586 0.4267 -1.2704 + 98ILE CG156973 7.644 6.435 16.641 0.0325 0.8006 0.3705 + 98ILE HG1156974 7.546 6.473 16.678 -1.5312 -0.1619 -2.4464 + 98ILE HG1256975 7.619 6.351 16.572 -0.8501 0.3769 1.1881 + 98ILE CD56976 7.715 6.546 16.561 -0.4644 -0.1960 0.1527 + 98ILE HD156977 7.793 6.598 16.621 -0.6961 0.7286 -0.3276 + 98ILE HD256978 7.636 6.621 16.538 -1.8833 -1.6905 0.0063 + 98ILE HD356979 7.760 6.518 16.463 -0.2153 -0.0559 0.2267 + 98ILE C56980 7.967 6.287 16.836 0.4766 -0.0058 0.4584 + 98ILE O56981 7.975 6.332 16.951 1.1035 -0.4129 -0.2405 + 99ASN N56982 8.013 6.172 16.809 0.4791 0.2919 0.0408 + 99ASN HN56983 7.989 6.136 16.719 -1.1028 0.2183 0.4533 + 99ASN CA56984 8.064 6.076 16.905 -0.3005 0.4635 -0.1863 + 99ASN HA56985 8.080 6.119 17.003 2.4086 -1.4813 0.3627 + 99ASN CB56986 7.951 5.965 16.936 -0.0057 0.2428 0.1475 + 99ASN HB156987 7.938 5.910 16.840 -1.6240 -1.4915 1.3002 + 99ASN HB256988 7.856 6.021 16.952 -0.0557 1.1000 -2.6114 + 99ASN CG56989 7.981 5.849 17.032 0.4741 -0.3769 -0.5124 + 99ASN OD156990 8.096 5.836 17.069 -0.5200 0.3563 -0.3741 + 99ASN ND256991 7.870 5.777 17.059 0.2080 0.0302 -0.2187 + 99ASN HD2156992 7.880 5.703 17.126 -1.0767 -0.4532 -0.5187 + 99ASN HD2256993 7.785 5.790 17.007 0.2841 -0.3989 -0.4560 + 99ASN C56994 8.194 6.019 16.850 0.4073 0.9317 0.0576 + 99ASN O56995 8.201 5.989 16.730 -0.7264 0.1851 -0.0792 + 100PRO N56996 8.300 5.998 16.932 -0.3203 0.0526 0.1908 + 100PRO CD56997 8.334 6.088 17.046 0.0094 0.6319 -0.0077 + 100PRO HD156998 8.283 6.044 17.135 -0.2919 -2.4505 -1.5968 + 100PRO HD256999 8.284 6.188 17.041 0.6187 0.9862 0.7843 + 100PRO CA57000 8.421 5.941 16.875 1.2418 -0.4868 0.0546 + 100PRO HA57001 8.440 5.994 16.783 1.3573 5.5925 3.0789 + 100PRO CB57002 8.523 5.962 16.991 -0.6223 -0.0584 -0.4339 + 100PRO HB157003 8.626 5.966 16.950 -0.6272 -0.4768 -0.4952 + 100PRO HB257004 8.531 5.873 17.057 -0.0142 1.0959 1.1094 + 100PRO CG57005 8.484 6.083 17.067 -0.0472 0.4808 -0.1740 + 100PRO HG157006 8.505 6.097 17.175 -0.8859 1.1153 -0.0790 + 100PRO HG257007 8.525 6.176 17.023 -2.8360 0.4405 -3.2413 + 100PRO C57008 8.406 5.793 16.851 -0.5962 -0.3763 0.3044 + 100PRO O57009 8.481 5.741 16.765 -0.1433 -0.1523 -0.5737 + 101ALA N57010 8.328 5.718 16.928 -0.0424 -0.5271 0.5128 + 101ALA HN57011 8.276 5.771 16.995 -0.7818 -0.2665 -0.2551 + 101ALA CA57012 8.300 5.577 16.916 0.2431 -0.1972 -0.5717 + 101ALA HA57013 8.398 5.531 16.921 0.5639 0.5765 0.5259 + 101ALA CB57014 8.204 5.532 17.026 0.3432 0.3577 -1.0768 + 101ALA HB157015 8.229 5.580 17.123 -1.3993 0.8018 -0.8146 + 101ALA HB257016 8.198 5.423 17.047 -2.3737 0.5942 -0.2807 + 101ALA HB357017 8.096 5.558 17.022 -0.0146 -0.9562 -0.5436 + 101ALA C57018 8.238 5.546 16.779 -0.7380 -0.4545 -0.1313 + 101ALA O57019 8.265 5.451 16.706 -0.2777 0.7576 -0.1144 + 102VAL N57020 8.141 5.636 16.741 0.0431 -0.1094 0.3271 + 102VAL HN57021 8.108 5.708 16.802 -1.4981 -0.1541 -0.4121 + 102VAL CA57022 8.081 5.649 16.612 -0.5781 0.4193 0.2913 + 102VAL HA57023 8.051 5.548 16.587 2.4146 0.0252 -2.3663 + 102VAL CB57024 7.966 5.741 16.614 -0.0184 0.1475 -0.4589 + 102VAL HB57025 7.996 5.844 16.642 -0.3022 -0.2368 1.4191 + 102VAL CG157026 7.887 5.752 16.478 -0.5049 -0.5578 0.8651 + 102VAL HG1157027 7.780 5.779 16.492 -1.1322 -2.9619 1.0812 + 102VAL HG1257028 7.900 5.658 16.421 0.7229 0.3284 -0.3912 + 102VAL HG1357029 7.936 5.830 16.416 -0.9780 -1.0301 -0.1104 + 102VAL CG257030 7.861 5.681 16.711 -0.3541 -0.0891 0.3645 + 102VAL HG2157031 7.897 5.693 16.816 -1.5706 1.7058 0.6270 + 102VAL HG2257032 7.825 5.577 16.696 -0.0786 -0.2579 0.8300 + 102VAL HG2357033 7.771 5.744 16.724 -0.4865 -0.0691 -0.5913 + 102VAL C57034 8.174 5.688 16.499 0.1468 0.0588 0.8250 + 102VAL O57035 8.169 5.627 16.391 -0.0132 0.4752 0.4961 + 103THR N57036 8.265 5.784 16.519 -0.3334 -0.0951 0.0274 + 103THR HN57037 8.271 5.826 16.609 -1.4741 -0.8058 0.4539 + 103THR CA57038 8.376 5.809 16.424 0.0179 0.0059 -0.4933 + 103THR HA57039 8.334 5.829 16.327 -0.9810 -0.5643 -0.1984 + 103THR CB57040 8.458 5.932 16.467 0.9215 0.9335 -0.4050 + 103THR HB57041 8.527 5.921 16.553 1.3941 2.0547 -0.6167 + 103THR OG157042 8.371 6.043 16.486 0.0948 -0.2002 0.1266 + 103THR HG157043 8.338 6.045 16.576 -0.2614 2.5125 0.0224 + 103THR CG257044 8.552 5.976 16.347 0.2393 -0.2976 0.0434 + 103THR HG2157045 8.604 5.887 16.304 -0.6318 -0.1169 -1.4751 + 103THR HG2257046 8.624 6.050 16.387 -0.2079 -0.0509 0.3991 + 103THR HG2357047 8.493 6.013 16.260 -1.8839 -1.1209 1.0809 + 103THR C57048 8.464 5.685 16.415 -0.7515 -0.4769 -1.0497 + 103THR O57049 8.486 5.628 16.309 0.4344 -0.2158 -0.1993 + 104PHE N57050 8.516 5.625 16.530 0.0022 0.0142 0.3374 + 104PHE HN57051 8.492 5.659 16.620 -0.7830 0.5350 -0.0481 + 104PHE CA57052 8.594 5.505 16.522 0.1841 -0.0437 0.5089 + 104PHE HA57053 8.674 5.529 16.453 -1.2886 1.1768 -0.8485 + 104PHE CB57054 8.644 5.466 16.664 0.2705 0.6579 0.4572 + 104PHE HB157055 8.559 5.427 16.723 0.4239 -0.4352 -0.0237 + 104PHE HB257056 8.697 5.549 16.715 1.5227 -0.0536 0.3402 + 104PHE CG57057 8.745 5.350 16.661 -0.1994 -0.3298 0.1626 + 104PHE CD157058 8.848 5.338 16.563 0.6574 -0.1285 0.3871 + 104PHE HD157059 8.847 5.420 16.493 -0.7409 0.2199 0.7680 + 104PHE CE157060 8.927 5.224 16.554 0.1492 -0.6510 -0.1052 + 104PHE HE157061 9.000 5.212 16.475 -1.3607 -1.9886 -1.3806 + 104PHE CZ57062 8.929 5.132 16.655 0.1413 -0.2739 0.0318 + 104PHE HZ57063 9.004 5.057 16.635 -0.7173 -1.2471 0.3814 + 104PHE CD257064 8.747 5.260 16.764 -0.6890 0.4581 -0.2992 + 104PHE HD257065 8.681 5.283 16.847 0.3089 0.7025 0.4394 + 104PHE CE257066 8.839 5.155 16.765 -0.5755 -0.3036 -0.5019 + 104PHE HE257067 8.841 5.083 16.846 2.2781 -1.2423 -1.2971 + 104PHE C57068 8.522 5.382 16.465 -0.0323 0.7320 -0.3037 + 104PHE O57069 8.574 5.309 16.382 -0.0660 -0.4408 0.3688 + 105GLY N57070 8.394 5.361 16.489 -0.2040 0.5325 0.0472 + 105GLY HN57071 8.370 5.425 16.562 -0.4435 1.5797 -0.9173 + 105GLY CA57072 8.301 5.273 16.423 0.1232 0.5788 0.0482 + 105GLY HA157073 8.205 5.301 16.464 1.3528 2.9118 1.6072 + 105GLY HA257074 8.315 5.171 16.454 -0.4502 0.4204 -0.2027 + 105GLY C57075 8.286 5.286 16.272 -0.2053 -0.6427 0.0938 + 105GLY O57076 8.305 5.187 16.198 -0.3548 0.2699 -0.0041 + 106LEU N57077 8.264 5.410 16.222 -0.1038 -0.5777 -0.0996 + 106LEU HN57078 8.253 5.497 16.269 0.9571 -0.0809 -0.7203 + 106LEU CA57079 8.262 5.426 16.079 0.3224 -0.3530 -0.3865 + 106LEU HA57080 8.218 5.335 16.041 1.2680 -0.9763 -0.0284 + 106LEU CB57081 8.188 5.553 16.043 0.1904 1.0700 0.7573 + 106LEU HB157082 8.188 5.583 15.936 -0.9765 1.6857 0.9086 + 106LEU HB257083 8.232 5.635 16.105 -0.1213 1.0037 1.0700 + 106LEU CG57084 8.035 5.539 16.076 0.8428 0.1572 0.0944 + 106LEU HG57085 8.031 5.511 16.184 2.6884 1.7135 0.6102 + 106LEU CD157086 7.961 5.672 16.072 0.3725 -0.7932 0.3656 + 106LEU HD1157087 7.937 5.714 15.972 -0.3071 -1.2404 0.3369 + 106LEU HD1257088 8.017 5.759 16.113 -0.5606 0.7395 -1.4559 + 106LEU HD1357089 7.869 5.654 16.131 -0.1117 -0.0471 -0.1472 + 106LEU CD257090 7.954 5.436 15.993 0.3174 -0.2323 0.7391 + 106LEU HD2157091 7.851 5.435 16.036 -0.1030 -0.9884 -0.2253 + 106LEU HD2257092 7.989 5.331 15.995 -1.1119 -0.8160 -1.1850 + 106LEU HD2357093 7.928 5.463 15.888 1.6079 0.6290 0.6190 + 106LEU C57094 8.394 5.418 16.013 0.0604 0.1464 0.0498 + 106LEU O57095 8.401 5.374 15.900 0.4406 0.4334 -0.3248 + 107LEU N57096 8.499 5.455 16.086 -0.4985 -0.0412 0.6167 + 107LEU HN57097 8.483 5.492 16.177 -2.8985 -1.5309 0.8927 + 107LEU CA57098 8.636 5.447 16.049 -0.3290 -0.0662 0.5395 + 107LEU HA57099 8.643 5.484 15.948 -1.5751 -2.1001 -0.3591 + 107LEU CB57100 8.727 5.523 16.154 0.6053 0.0204 0.2828 + 107LEU HB157101 8.692 5.482 16.251 -0.5145 1.9761 0.7529 + 107LEU HB257102 8.698 5.629 16.136 -0.3825 -0.5867 -2.1292 + 107LEU CG57103 8.877 5.502 16.120 0.7635 -0.0041 0.7950 + 107LEU HG57104 8.912 5.399 16.101 -0.1702 -0.3454 0.8770 + 107LEU CD157105 8.912 5.574 15.992 0.2133 0.2378 -0.1479 + 107LEU HD1157106 9.018 5.563 15.961 -0.0968 -1.0408 -0.8260 + 107LEU HD1257107 8.894 5.683 16.004 -1.8153 -0.1132 0.3102 + 107LEU HD1357108 8.852 5.533 15.908 2.1666 1.6997 -2.3783 + 107LEU CD257109 8.964 5.552 16.238 0.6951 0.4293 -0.0977 + 107LEU HD2157110 8.941 5.484 16.323 -0.7560 -1.2380 -1.7430 + 107LEU HD2257111 8.941 5.659 16.257 1.8097 0.7683 -0.5566 + 107LEU HD2357112 9.070 5.547 16.204 0.6588 1.1520 -0.3175 + 107LEU C57113 8.667 5.300 16.033 -1.0574 -0.0179 -1.1489 + 107LEU O57114 8.731 5.256 15.932 -0.3068 -0.7248 -0.8042 + 108LEU N57115 8.635 5.214 16.130 0.5196 0.5738 -0.1034 + 108LEU HN57116 8.590 5.237 16.216 -0.3093 -0.9907 -0.0779 + 108LEU CA57117 8.659 5.071 16.119 0.0138 0.2303 -0.5061 + 108LEU HA57118 8.766 5.059 16.115 0.4804 3.6658 -0.7999 + 108LEU CB57119 8.604 5.000 16.247 -0.5708 -0.4274 1.1599 + 108LEU HB157120 8.598 4.890 16.238 -2.4993 -0.1492 -2.0978 + 108LEU HB257121 8.499 5.034 16.257 -0.1320 0.7139 2.3185 + 108LEU CG57122 8.687 5.023 16.373 -0.3949 0.0357 -0.1037 + 108LEU HG57123 8.715 5.130 16.371 -0.6962 0.1303 -2.7223 + 108LEU CD157124 8.597 5.020 16.496 0.5915 -0.9656 -0.1131 + 108LEU HD1157125 8.513 5.092 16.490 -0.6204 -2.3950 -0.7213 + 108LEU HD1257126 8.654 5.024 16.592 0.6431 -1.7462 -0.1026 + 108LEU HD1357127 8.543 4.923 16.499 -0.7457 -0.2756 -1.0634 + 108LEU CD257128 8.814 4.933 16.371 -0.3856 0.3463 0.5494 + 108LEU HD2157129 8.881 4.967 16.289 -1.4098 1.7328 0.2489 + 108LEU HD2257130 8.792 4.825 16.360 1.9637 -0.1826 0.4714 + 108LEU HD2357131 8.887 4.948 16.454 -0.1952 2.7222 0.0335 + 108LEU C57132 8.591 5.000 15.996 0.1635 -0.5180 -0.5970 + 108LEU O57133 8.653 4.924 15.921 -0.4072 -0.3560 0.0562 + 109ALA N57134 8.464 5.041 15.971 -0.1997 -0.3171 -0.4707 + 109ALA HN57135 8.405 5.093 16.033 -1.0584 -1.9198 0.1280 + 109ALA CA57136 8.396 4.991 15.846 -0.0218 -0.1711 0.7285 + 109ALA HA57137 8.407 4.884 15.831 0.5540 0.0443 -0.5705 + 109ALA CB57138 8.248 5.029 15.857 0.2425 -0.0085 -1.1579 + 109ALA HB157139 8.209 4.970 15.943 -1.8579 -1.0100 -2.6766 + 109ALA HB257140 8.187 4.998 15.769 -0.4218 -2.5678 0.1009 + 109ALA HB357141 8.247 5.138 15.878 4.1308 -0.1832 0.7928 + 109ALA C57142 8.455 5.059 15.717 0.0233 0.2211 0.1292 + 109ALA O57143 8.427 5.022 15.603 0.1764 0.8102 0.7464 + 110ARG N57144 8.545 5.158 15.730 0.2823 0.0609 0.2498 + 110ARG HN57145 8.570 5.187 15.822 3.5235 -0.6397 -0.2847 + 110ARG CA57146 8.629 5.220 15.632 -0.1155 0.0920 -0.2980 + 110ARG HA57147 8.718 5.253 15.684 1.3834 -2.5054 -1.0206 + 110ARG CB57148 8.690 5.118 15.527 0.3584 0.4504 0.0068 + 110ARG HB157149 8.741 5.168 15.442 -2.4163 1.8352 -0.9836 + 110ARG HB257150 8.619 5.050 15.476 2.4782 -1.2573 -0.7979 + 110ARG CG57151 8.793 5.027 15.599 0.7236 -0.2014 0.1510 + 110ARG HG157152 8.743 4.948 15.659 -1.4184 0.4176 -0.7203 + 110ARG HG257153 8.854 5.088 15.669 -0.7406 1.3784 0.1114 + 110ARG CD57154 8.867 4.938 15.499 0.6931 0.9168 0.1667 + 110ARG HD157155 8.791 4.893 15.431 1.6846 1.1102 -1.1053 + 110ARG HD257156 8.904 4.852 15.557 0.8465 0.6876 -0.2663 + 110ARG NE57157 8.965 5.019 15.435 0.5335 -0.4120 0.4728 + 110ARG HE57158 8.958 5.118 15.433 0.1072 -0.4153 1.5444 + 110ARG CZ57159 9.044 4.961 15.350 -0.5484 -0.5490 0.0554 + 110ARG NH157160 9.109 5.045 15.266 0.2883 0.4336 0.0152 + 110ARG HH1157161 9.074 5.136 15.245 0.9250 0.3418 -1.5735 + 110ARG HH1257162 9.188 5.011 15.214 0.4954 2.5304 -1.1266 + 110ARG NH257163 9.081 4.835 15.351 0.1753 -0.0063 0.2828 + 110ARG HH2157164 9.055 4.778 15.429 1.2612 -0.0592 0.6264 + 110ARG HH2257165 9.148 4.799 15.286 1.1664 -2.0565 2.2718 + 110ARG C57166 8.553 5.330 15.562 -0.0620 -0.2781 -0.2291 + 110ARG O57167 8.590 5.378 15.458 -0.0654 -0.5444 0.6211 + 111LYS N57168 8.444 5.374 15.622 -0.4003 -0.0060 0.6176 + 111LYS HN57169 8.426 5.343 15.715 -0.6943 1.3795 1.0418 + 111LYS CA57170 8.348 5.469 15.569 0.1187 -0.1812 -0.1285 + 111LYS HA57171 8.337 5.449 15.464 2.2362 -1.0501 -0.2269 + 111LYS CB57172 8.213 5.438 15.632 0.6829 -0.1123 0.1357 + 111LYS HB157173 8.137 5.512 15.598 1.7606 1.3864 0.8741 + 111LYS HB257174 8.222 5.444 15.742 -0.4592 0.9890 0.1941 + 111LYS CG57175 8.152 5.303 15.591 -0.6855 0.0017 -0.8034 + 111LYS HG157176 8.061 5.281 15.652 -0.2886 0.1060 -0.1628 + 111LYS HG257177 8.224 5.229 15.630 -2.1995 0.1212 2.5937 + 111LYS CD57178 8.135 5.273 15.445 0.1715 0.1095 0.8809 + 111LYS HD157179 8.121 5.163 15.436 -0.6072 0.3077 -0.7469 + 111LYS HD257180 8.232 5.290 15.394 -0.4900 1.0592 -0.1295 + 111LYS CE57181 8.027 5.355 15.376 0.7439 -0.6527 0.1855 + 111LYS HE157182 8.054 5.462 15.367 0.4945 -0.6233 -0.3022 + 111LYS HE257183 7.929 5.353 15.427 -0.2618 0.4164 -1.5893 + 111LYS NZ57184 7.995 5.298 15.238 -0.2652 -0.3999 -0.4262 + 111LYS HZ157185 8.083 5.293 15.184 0.5436 0.2361 0.7883 + 111LYS HZ257186 7.932 5.371 15.199 0.2082 0.5315 0.4871 + 111LYS HZ357187 7.958 5.201 15.242 -3.3270 0.6861 0.5595 + 111LYS C57188 8.389 5.616 15.569 0.1072 -0.2123 -0.4611 + 111LYS O57189 8.333 5.696 15.490 -0.2188 0.0421 -0.6440 + 112VAL N57190 8.488 5.649 15.654 0.5266 0.0908 0.9057 + 112VAL HN57191 8.519 5.577 15.716 -0.4336 -1.7120 -0.6012 + 112VAL CA57192 8.535 5.787 15.677 -0.3541 -0.6987 0.0221 + 112VAL HA57193 8.517 5.854 15.595 -0.3348 -1.0173 -0.2454 + 112VAL CB57194 8.464 5.841 15.802 0.2295 -0.5406 0.0556 + 112VAL HB57195 8.356 5.841 15.773 0.8159 -1.4442 -2.3018 + 112VAL CG157196 8.494 5.767 15.932 -0.9333 0.6052 0.5015 + 112VAL HG1157197 8.602 5.743 15.943 -1.2171 -1.7924 -1.1108 + 112VAL HG1257198 8.443 5.670 15.950 -1.2778 0.0684 -2.7070 + 112VAL HG1357199 8.476 5.833 16.019 3.7688 0.0311 2.2086 + 112VAL CG257200 8.507 5.990 15.818 -0.3673 -0.3771 -0.8987 + 112VAL HG2157201 8.527 6.040 15.721 -1.5772 -0.0319 -0.9925 + 112VAL HG2257202 8.601 5.992 15.876 0.4378 -0.8728 -2.1498 + 112VAL HG2357203 8.424 6.049 15.864 0.9407 1.1666 -0.3917 + 112VAL C57204 8.687 5.779 15.694 0.7577 -0.3919 0.1228 + 112VAL O57205 8.737 5.685 15.755 0.0341 0.3617 -0.1986 + 113SER N57206 8.756 5.875 15.624 0.6362 0.5592 -0.6585 + 113SER HN57207 8.713 5.939 15.562 -0.1027 -0.7007 -1.4898 + 113SER CA57208 8.902 5.882 15.621 0.2752 -0.0792 0.2818 + 113SER HA57209 8.944 5.788 15.590 1.5320 1.6538 -3.9835 + 113SER CB57210 8.961 5.983 15.520 0.1376 0.0231 -0.6696 + 113SER HB157211 8.913 5.961 15.422 -3.4151 -1.4398 1.2397 + 113SER HB257212 9.070 5.962 15.509 1.1369 3.8376 0.3874 + 113SER OG57213 8.945 6.123 15.561 -0.4133 -0.4903 -0.1357 + 113SER HG157214 8.988 6.166 15.487 0.5749 -1.2510 -0.0291 + 113SER C57215 8.956 5.905 15.766 0.7190 -0.4575 0.6745 + 113SER O57216 8.899 5.975 15.841 0.3189 -0.2134 -0.1887 + 114LEU N57217 9.077 5.857 15.797 0.4588 0.7864 0.4162 + 114LEU HN57218 9.124 5.818 15.718 -0.7042 0.2751 -0.0366 + 114LEU CA57219 9.145 5.873 15.924 -0.1180 0.0371 -0.3703 + 114LEU HA57220 9.085 5.834 16.005 0.7452 -2.2449 -0.7776 + 114LEU CB57221 9.272 5.794 15.940 0.3143 0.0852 0.4953 + 114LEU HB157222 9.346 5.825 15.862 0.4797 -1.1482 0.1273 + 114LEU HB257223 9.258 5.686 15.918 0.3023 -0.1203 1.4682 + 114LEU CG57224 9.349 5.820 16.075 0.3734 -0.2318 -0.0723 + 114LEU HG57225 9.344 5.926 16.107 1.4140 0.7551 -2.8551 + 114LEU CD157226 9.298 5.738 16.194 0.2003 -0.4053 -0.0584 + 114LEU HD1157227 9.343 5.783 16.285 1.2241 -1.2401 -0.1424 + 114LEU HD1257228 9.328 5.631 16.197 -2.1718 -1.1808 -0.9123 + 114LEU HD1357229 9.188 5.734 16.210 0.2974 -0.0344 0.7380 + 114LEU CD257230 9.500 5.795 16.067 0.1427 -0.4710 -0.0535 + 114LEU HD2157231 9.513 5.687 16.044 0.7236 -0.4849 0.3095 + 114LEU HD2257232 9.539 5.822 16.168 -2.0043 0.2802 0.6471 + 114LEU HD2357233 9.543 5.862 15.991 -1.3859 2.1178 1.2047 + 114LEU C57234 9.175 6.014 15.964 0.3287 -0.7956 -0.1258 + 114LEU O57235 9.155 6.064 16.076 0.3774 0.7914 0.4932 + 115ILE N57236 9.217 6.098 15.865 -0.4503 -0.0626 -0.2201 + 115ILE HN57237 9.227 6.060 15.773 -2.7010 0.7826 -0.8658 + 115ILE CA57238 9.249 6.238 15.884 0.8424 -0.2073 0.3853 + 115ILE HA57239 9.309 6.244 15.973 -0.2629 -1.0407 1.2185 + 115ILE CB57240 9.327 6.301 15.768 0.0953 0.2355 0.3198 + 115ILE HB57241 9.266 6.279 15.678 0.1797 1.9699 -0.1910 + 115ILE CG257242 9.338 6.451 15.794 -0.1715 0.1892 -0.6724 + 115ILE HG2157243 9.429 6.498 15.752 -1.2151 3.0348 0.0479 + 115ILE HG2257244 9.351 6.461 15.904 0.9184 -0.7222 -0.7036 + 115ILE HG2357245 9.248 6.507 15.761 0.3632 1.1296 -0.5573 + 115ILE CG157246 9.466 6.238 15.743 0.5080 0.9616 -0.3725 + 115ILE HG1157247 9.517 6.298 15.665 0.1393 -0.4370 -1.7443 + 115ILE HG1257248 9.458 6.136 15.700 0.3629 0.2159 1.3176 + 115ILE CD57249 9.557 6.231 15.869 0.0199 -0.1044 0.0921 + 115ILE HD157250 9.526 6.313 15.937 0.3240 0.3360 -0.2944 + 115ILE HD257251 9.660 6.253 15.835 0.1880 -1.9733 -0.7440 + 115ILE HD357252 9.545 6.143 15.936 1.9008 1.1169 2.1786 + 115ILE C57253 9.117 6.317 15.910 -0.1217 -0.0991 0.0352 + 115ILE O57254 9.113 6.399 16.002 0.1782 -0.0466 -0.0914 + 116ARG N57255 9.010 6.298 15.834 0.2769 -0.0116 0.4961 + 116ARG HN57256 9.015 6.247 15.749 1.5227 0.6061 0.1739 + 116ARG CA57257 8.882 6.349 15.872 -0.0380 -0.4139 0.2017 + 116ARG HA57258 8.902 6.451 15.900 -1.7358 -0.5771 2.2822 + 116ARG CB57259 8.786 6.362 15.759 0.4156 -0.5649 0.4168 + 116ARG HB157260 8.775 6.266 15.705 -2.0371 0.6228 -1.3921 + 116ARG HB257261 8.825 6.431 15.681 -1.0435 -0.6512 -0.4282 + 116ARG CG57262 8.641 6.405 15.794 -0.7990 -0.3613 -0.6815 + 116ARG HG157263 8.638 6.512 15.825 -0.9683 -0.5754 0.0674 + 116ARG HG257264 8.599 6.345 15.878 -0.2370 -0.7123 -0.6544 + 116ARG CD57265 8.534 6.385 15.685 0.5317 0.0834 -0.6524 + 116ARG HD157266 8.437 6.424 15.724 0.7056 1.6555 -1.6634 + 116ARG HD257267 8.518 6.279 15.659 0.3254 0.3249 -1.5345 + 116ARG NE57268 8.570 6.452 15.558 0.3235 0.0626 -0.3429 + 116ARG HE57269 8.661 6.429 15.523 1.0902 -0.2941 1.7500 + 116ARG CZ57270 8.490 6.502 15.467 0.9770 0.9143 -0.6221 + 116ARG NH157271 8.365 6.528 15.493 0.5639 0.2175 -0.2981 + 116ARG HH1157272 8.331 6.528 15.587 1.3585 -0.3637 -0.0077 + 116ARG HH1257273 8.304 6.549 15.417 0.0831 -2.0872 -0.6219 + 116ARG NH257274 8.545 6.516 15.347 0.0921 0.8739 0.4867 + 116ARG HH2157275 8.641 6.493 15.331 -0.3704 -1.7537 0.9972 + 116ARG HH2257276 8.505 6.594 15.298 0.6434 1.3234 0.7544 + 116ARG C57277 8.823 6.297 15.998 -0.5126 0.5169 -0.0393 + 116ARG O57278 8.757 6.377 16.064 0.0882 0.0950 -0.1110 + 117ALA N57279 8.839 6.165 16.030 -0.2146 -0.4678 0.0903 + 117ALA HN57280 8.875 6.109 15.955 -0.6593 0.2578 -0.6783 + 117ALA CA57281 8.807 6.110 16.157 -0.3202 0.3573 0.0512 + 117ALA HA57282 8.702 6.132 16.172 -0.6046 -0.6047 -0.4168 + 117ALA CB57283 8.829 5.955 16.154 -0.3491 -0.1470 -0.1916 + 117ALA HB157284 8.783 5.909 16.244 -1.2756 -1.8040 -1.4458 + 117ALA HB257285 8.934 5.918 16.145 -0.2546 -0.6651 2.3935 + 117ALA HB357286 8.772 5.921 16.065 2.0323 -0.0833 -1.8476 + 117ALA C57287 8.875 6.169 16.276 -0.8669 0.2231 -0.8758 + 117ALA O57288 8.819 6.199 16.381 -0.0167 -0.4345 0.4111 + 118VAL N57289 9.004 6.195 16.265 -0.4262 -0.5822 -0.6659 + 118VAL HN57290 9.067 6.145 16.207 -0.3786 -1.0100 -0.2490 + 118VAL CA57291 9.076 6.283 16.362 -0.7915 -1.0543 0.2022 + 118VAL HA57292 9.073 6.246 16.464 1.2457 -1.3951 0.1806 + 118VAL CB57293 9.233 6.268 16.342 0.7143 -0.9832 0.2637 + 118VAL HB57294 9.248 6.286 16.233 -2.3342 -0.2916 -0.1277 + 118VAL CG157295 9.311 6.358 16.436 -0.2617 -0.1169 0.9462 + 118VAL HG1157296 9.292 6.328 16.541 2.5839 1.6970 2.1050 + 118VAL HG1257297 9.296 6.467 16.418 -2.5906 -0.8256 -2.3540 + 118VAL HG1357298 9.419 6.349 16.412 -0.1310 1.1547 0.9900 + 118VAL CG257299 9.279 6.127 16.376 -0.2181 0.7852 -0.3429 + 118VAL HG2157300 9.383 6.094 16.353 -0.5397 -0.8576 0.4339 + 118VAL HG2257301 9.230 6.049 16.315 1.7123 0.5628 -1.7038 + 118VAL HG2357302 9.250 6.107 16.481 -0.5938 3.8341 0.2192 + 118VAL C57303 9.040 6.431 16.362 0.4393 0.4582 -0.0444 + 118VAL O57304 9.012 6.479 16.470 -0.2464 0.0338 0.0857 + 119GLY N57305 9.010 6.499 16.247 -0.8573 -0.2150 0.2713 + 119GLY HN57306 9.034 6.447 16.165 3.4737 0.2471 1.0431 + 119GLY CA57307 8.930 6.621 16.244 0.0395 0.0180 0.1521 + 119GLY HA157308 8.904 6.635 16.140 1.8588 -1.0448 -0.4903 + 119GLY HA257309 8.987 6.702 16.287 1.1656 -0.3176 -0.6584 + 119GLY C57310 8.804 6.623 16.319 0.0271 0.0723 -0.0871 + 119GLY O57311 8.788 6.703 16.406 0.4984 -0.2461 -0.7551 + 120TYR N57312 8.707 6.527 16.284 -0.5272 0.0985 -0.9623 + 120TYR HN57313 8.734 6.458 16.216 2.3283 -0.1021 0.2235 + 120TYR CA57314 8.583 6.511 16.363 0.4333 -0.4997 -0.5910 + 120TYR HA57315 8.530 6.605 16.363 -1.4456 -1.4854 1.0777 + 120TYR CB57316 8.494 6.398 16.299 0.1950 0.3568 0.1256 + 120TYR HB157317 8.419 6.366 16.375 0.2351 -1.2165 -0.4782 + 120TYR HB257318 8.568 6.317 16.284 -0.4718 -0.2648 0.1292 + 120TYR CG57319 8.426 6.434 16.169 0.0937 -0.0537 -0.3474 + 120TYR CD157320 8.465 6.544 16.085 0.1726 0.3751 0.1562 + 120TYR HD157321 8.542 6.614 16.115 0.7025 -0.1805 0.1113 + 120TYR CE157322 8.397 6.574 15.966 0.3118 0.2883 0.3740 + 120TYR HE157323 8.416 6.655 15.898 -0.6681 -1.6931 -2.4178 + 120TYR CZ57324 8.291 6.492 15.920 -0.0185 -0.0126 0.3962 + 120TYR OH57325 8.233 6.520 15.789 -0.4122 0.6204 -0.5426 + 120TYR HH57326 8.160 6.459 15.773 -1.2787 2.0643 -2.4682 + 120TYR CD257327 8.314 6.359 16.127 -0.3980 0.8427 0.2843 + 120TYR HD257328 8.280 6.275 16.186 0.0418 -1.6239 -2.7025 + 120TYR CE257329 8.251 6.385 16.003 -0.0457 -0.1902 0.1170 + 120TYR HE257330 8.168 6.325 15.968 1.3599 -1.0731 -1.8893 + 120TYR C57331 8.604 6.486 16.517 0.1415 0.5633 -0.0869 + 120TYR O57332 8.541 6.558 16.592 -0.5334 -0.1326 0.1513 + 121MET N57333 8.702 6.391 16.559 0.5043 0.3666 -0.4506 + 121MET HN57334 8.763 6.339 16.499 0.4072 0.4694 -0.6389 + 121MET CA57335 8.732 6.366 16.698 0.3853 0.1819 0.3193 + 121MET HA57336 8.641 6.340 16.750 -0.1041 -0.2128 -0.7105 + 121MET CB57337 8.824 6.243 16.720 0.3771 -0.7958 -0.1801 + 121MET HB157338 8.865 6.246 16.824 0.5306 -0.6009 -0.2454 + 121MET HB257339 8.905 6.261 16.646 -0.0770 3.2092 0.0785 + 121MET CG57340 8.737 6.115 16.698 -0.4915 0.4149 -0.6758 + 121MET HG157341 8.709 6.124 16.591 -2.2384 -0.2256 -0.2959 + 121MET HG257342 8.645 6.129 16.758 -0.8872 0.3370 -1.2566 + 121MET SD57343 8.822 5.956 16.733 -0.2681 0.0057 0.0240 + 121MET CE57344 8.945 5.965 16.598 0.3277 -0.1554 0.5354 + 121MET HE157345 8.910 5.944 16.495 1.0159 0.5890 0.1383 + 121MET HE257346 9.027 5.894 16.620 -0.3333 -0.1214 3.4872 + 121MET HE357347 8.994 6.064 16.587 -0.7963 0.5528 1.6073 + 121MET C57348 8.796 6.485 16.779 0.5914 0.6471 0.0436 + 121MET O57349 8.764 6.504 16.899 -0.1741 -0.2238 -0.8827 + 122VAL N57350 8.894 6.555 16.722 0.2538 1.2101 -0.4282 + 122VAL HN57351 8.928 6.529 16.631 0.5300 3.2797 -0.9587 + 122VAL CA57352 8.946 6.675 16.778 0.1273 0.1995 -0.2523 + 122VAL HA57353 8.988 6.655 16.875 1.7454 0.8488 -0.7950 + 122VAL CB57354 9.069 6.725 16.684 0.0123 -1.0204 -0.0575 + 122VAL HB57355 9.035 6.742 16.579 -0.4863 2.3385 0.5167 + 122VAL CG157356 9.131 6.850 16.743 -0.6093 -0.1625 0.1898 + 122VAL HG1157357 9.061 6.934 16.768 -0.3005 0.2470 -0.3161 + 122VAL HG1257358 9.200 6.900 16.673 2.7449 -2.9804 1.2260 + 122VAL HG1357359 9.192 6.831 16.834 2.3618 -1.0464 -1.8901 + 122VAL CG257360 9.190 6.631 16.706 0.3957 -0.3922 0.0939 + 122VAL HG2157361 9.286 6.682 16.687 -0.4167 1.2726 0.2392 + 122VAL HG2257362 9.181 6.540 16.643 -0.1325 0.9765 -1.8976 + 122VAL HG2357363 9.187 6.598 16.812 1.5496 -0.4828 0.1047 + 122VAL C57364 8.840 6.788 16.807 -0.6458 0.9260 0.2806 + 122VAL O57365 8.821 6.839 16.918 -0.1175 -0.4495 0.3080 + 123ALA N57366 8.755 6.822 16.706 -0.2478 -0.2516 0.0040 + 123ALA HN57367 8.777 6.788 16.615 0.6731 0.0110 0.1176 + 123ALA CA57368 8.646 6.913 16.718 -0.3935 -0.1793 0.0263 + 123ALA HA57369 8.698 7.002 16.752 -1.6119 0.9189 -0.8876 + 123ALA CB57370 8.599 6.944 16.575 -0.1692 1.0515 0.3442 + 123ALA HB157371 8.519 7.021 16.571 -0.4714 0.7567 0.5981 + 123ALA HB257372 8.560 6.844 16.545 0.8215 0.7102 0.1684 + 123ALA HB357373 8.677 6.966 16.500 1.0062 -1.2013 0.8098 + 123ALA C57374 8.539 6.862 16.815 0.0959 0.2206 0.2623 + 123ALA O57375 8.492 6.937 16.898 1.3982 -0.7230 -0.3234 + 124GLN N57376 8.499 6.731 16.811 -0.1117 -0.4345 -0.2129 + 124GLN HN57377 8.520 6.660 16.744 -1.9029 -2.2542 1.0170 + 124GLN CA57378 8.403 6.676 16.914 0.2599 0.2959 -0.0535 + 124GLN HA57379 8.320 6.745 16.920 1.8455 2.2166 2.5103 + 124GLN CB57380 8.373 6.525 16.879 -0.8064 0.7055 -0.4495 + 124GLN HB157381 8.311 6.480 16.959 -0.1802 -1.1052 -0.9465 + 124GLN HB257382 8.470 6.470 16.887 -2.3909 -2.2984 -0.5006 + 124GLN CG57383 8.298 6.497 16.755 0.1272 -0.0816 0.5568 + 124GLN HG157384 8.307 6.570 16.672 0.5275 0.3463 0.9699 + 124GLN HG257385 8.193 6.510 16.787 0.6200 -0.4227 2.4514 + 124GLN CD57386 8.326 6.358 16.706 -0.0984 0.2266 0.1326 + 124GLN OE157387 8.383 6.273 16.775 0.1102 0.0526 0.0978 + 124GLN NE257388 8.267 6.338 16.587 0.3275 0.3237 -0.5090 + 124GLN HE2157389 8.227 6.415 16.537 -0.4716 0.6628 0.5931 + 124GLN HE2257390 8.289 6.257 16.533 -0.8629 -0.0627 -0.4417 + 124GLN C57391 8.457 6.681 17.062 -0.6205 0.1864 -0.4272 + 124GLN O57392 8.394 6.742 17.156 -0.5274 0.6743 0.1656 + 125CYS N57393 8.582 6.637 17.085 -0.9993 0.2742 -0.1887 + 125CYS HN57394 8.637 6.591 17.016 -0.8786 -2.2858 1.4775 + 125CYS CA57395 8.635 6.650 17.217 -1.2777 -0.6527 0.1256 + 125CYS HA57396 8.571 6.594 17.283 -1.4207 0.7975 1.2724 + 125CYS CB57397 8.771 6.579 17.220 -0.7042 -0.5803 0.3985 + 125CYS HB157398 8.829 6.618 17.307 1.2185 1.2219 -1.5508 + 125CYS HB257399 8.829 6.605 17.128 -1.4805 -3.1545 -0.9045 + 125CYS SG57400 8.762 6.393 17.224 0.1321 -0.2631 0.1913 + 125CYS HG157401 8.806 6.382 17.100 -0.9621 -2.4342 -0.0579 + 125CYS C57402 8.640 6.792 17.280 0.1827 -0.0201 0.1403 + 125CYS O57403 8.599 6.817 17.394 0.5161 -0.0247 0.1717 + 126LEU N57404 8.691 6.892 17.207 0.0542 -0.5343 -0.3910 + 126LEU HN57405 8.735 6.869 17.120 1.1135 -1.6527 0.3936 + 126LEU CA57406 8.690 7.021 17.266 -0.0796 -0.0443 0.4404 + 126LEU HA57407 8.710 7.024 17.372 1.4651 0.5000 0.1702 + 126LEU CB57408 8.799 7.112 17.202 0.3538 -0.4969 -0.5656 + 126LEU HB157409 8.801 7.212 17.249 -1.3339 -0.3788 -0.6628 + 126LEU HB257410 8.771 7.127 17.095 0.2250 -1.6264 -0.7033 + 126LEU CG57411 8.943 7.048 17.194 -0.0294 0.3523 0.2842 + 126LEU HG57412 8.944 6.952 17.138 2.8892 -0.5107 1.6056 + 126LEU CD157413 9.043 7.128 17.097 0.7821 0.0129 0.3743 + 126LEU HD1157414 9.079 7.214 17.158 2.5186 -1.6041 1.7390 + 126LEU HD1257415 8.993 7.159 17.003 -0.0243 1.1643 1.1423 + 126LEU HD1357416 9.137 7.073 17.076 1.0730 1.1380 -1.4819 + 126LEU CD257417 8.996 7.017 17.340 -0.2575 -0.5741 0.2641 + 126LEU HD2157418 8.973 7.101 17.408 4.3678 1.5199 -0.3609 + 126LEU HD2257419 9.103 6.992 17.326 -0.5334 -1.6270 -0.0429 + 126LEU HD2357420 8.953 6.921 17.375 1.2878 -0.9908 1.0980 + 126LEU C57421 8.557 7.100 17.247 -0.2494 0.7946 0.4274 + 126LEU O57422 8.541 7.203 17.313 -0.3970 -0.1581 -0.1666 + 127GLY N57423 8.460 7.051 17.170 -0.0725 0.1017 0.1179 + 127GLY HN57424 8.479 6.973 17.110 1.4123 1.7031 -1.6531 + 127GLY CA57425 8.321 7.084 17.188 0.2668 -0.5216 0.9737 + 127GLY HA157426 8.253 7.048 17.112 -2.4746 3.5122 1.1731 + 127GLY HA257427 8.317 7.191 17.206 1.9120 -0.1946 -0.3812 + 127GLY C57428 8.260 7.029 17.315 0.1373 -0.1530 0.0770 + 127GLY O57429 8.191 7.098 17.391 -0.0688 0.2018 -0.2599 + 128ALA N57430 8.295 6.907 17.352 -0.8996 0.1305 0.3928 + 128ALA HN57431 8.347 6.848 17.289 0.1412 0.0184 1.3171 + 128ALA CA57432 8.253 6.853 17.476 -0.0397 0.6649 -0.6777 + 128ALA HA57433 8.145 6.855 17.475 -0.0509 0.6327 0.1212 + 128ALA CB57434 8.301 6.704 17.490 -1.0362 0.5490 0.2845 + 128ALA HB157435 8.266 6.638 17.408 2.4970 0.0343 -0.9605 + 128ALA HB257436 8.259 6.652 17.580 -3.2051 -1.4117 -1.7196 + 128ALA HB357437 8.411 6.690 17.488 -0.8875 1.7234 -1.6631 + 128ALA C57438 8.288 6.929 17.605 0.2572 -0.0522 0.6921 + 128ALA O57439 8.207 6.960 17.694 0.0403 0.0002 0.2974 + 129VAL N57440 8.416 6.974 17.601 0.2707 -0.8055 -0.2631 + 129VAL HN57441 8.480 6.931 17.538 0.5687 0.3027 -0.7281 + 129VAL CA57442 8.472 7.065 17.702 0.2161 0.0993 -0.4953 + 129VAL HA57443 8.458 7.013 17.796 -0.8510 -0.6485 -1.0368 + 129VAL CB57444 8.622 7.085 17.678 0.1013 -0.5337 -0.1491 + 129VAL HB57445 8.639 7.127 17.576 0.0659 2.7144 1.0550 + 129VAL CG157446 8.688 7.196 17.764 1.4547 0.1111 -0.7177 + 129VAL HG1157447 8.637 7.295 17.760 1.8631 0.3203 -0.8679 + 129VAL HG1257448 8.791 7.209 17.723 1.8634 -1.9292 -0.4193 + 129VAL HG1357449 8.695 7.159 17.869 0.3558 -1.6689 -1.2368 + 129VAL CG257450 8.682 6.950 17.702 0.3164 -0.2301 -0.3155 + 129VAL HG2157451 8.793 6.953 17.700 0.4471 -2.9260 0.0314 + 129VAL HG2257452 8.649 6.880 17.622 1.8139 -1.2441 -0.0859 + 129VAL HG2357453 8.646 6.919 17.802 1.3139 0.9967 0.4525 + 129VAL C57454 8.392 7.195 17.713 -0.4530 -0.4612 0.7355 + 129VAL O57455 8.353 7.236 17.821 -0.3016 -0.3479 -0.4247 + 130CYS N57456 8.355 7.253 17.595 0.5069 -0.3740 -0.0201 + 130CYS HN57457 8.397 7.221 17.510 -0.7489 0.7893 -1.1270 + 130CYS CA57458 8.260 7.363 17.585 -1.1559 0.2490 0.1422 + 130CYS HA57459 8.313 7.439 17.640 0.0285 -1.3348 1.2942 + 130CYS CB57460 8.255 7.412 17.436 0.3969 -0.4073 0.2398 + 130CYS HB157461 8.177 7.490 17.440 0.3064 -0.5128 0.5619 + 130CYS HB257462 8.219 7.335 17.364 2.3429 -2.2909 1.1597 + 130CYS SG57463 8.419 7.489 17.391 0.4571 0.0174 -0.1157 + 130CYS HG157464 8.484 7.374 17.380 0.6223 0.1580 -0.6509 + 130CYS C57465 8.123 7.344 17.639 -0.3484 -0.2737 -0.1413 + 130CYS O57466 8.082 7.422 17.720 -0.4432 -0.5884 0.7176 + 131GLY N57467 8.043 7.244 17.599 0.5997 0.5228 0.1417 + 131GLY HN57468 8.078 7.172 17.539 1.0717 -0.4788 1.5658 + 131GLY CA57469 7.909 7.220 17.657 -0.2086 -0.6025 0.3780 + 131GLY HA157470 7.876 7.133 17.602 1.4260 -0.4604 -0.8762 + 131GLY HA257471 7.861 7.314 17.635 -1.2038 -1.0113 0.7333 + 131GLY C57472 7.901 7.194 17.804 0.5814 0.2211 0.9730 + 131GLY O57473 7.813 7.246 17.872 -0.0070 -0.0284 0.1711 + 132VAL N57474 7.990 7.113 17.859 0.1636 -0.1334 -0.4289 + 132VAL HN57475 8.044 7.051 17.802 -1.7661 0.1174 -2.6878 + 132VAL CA57476 8.010 7.087 18.000 0.2109 -0.0030 0.3311 + 132VAL HA57477 7.908 7.069 18.031 -0.5174 1.5954 -0.9534 + 132VAL CB57478 8.108 6.974 18.036 -0.4212 -0.2581 1.1114 + 132VAL HB57479 8.207 7.007 18.000 -0.6033 1.9162 2.4352 + 132VAL CG157480 8.114 6.950 18.183 -0.3199 -0.6684 0.1911 + 132VAL HG1157481 8.017 6.923 18.232 0.6887 -0.5414 2.3681 + 132VAL HG1257482 8.160 7.036 18.236 0.8082 -1.4246 0.4676 + 132VAL HG1357483 8.169 6.855 18.199 0.4607 -0.2489 0.0122 + 132VAL CG257484 8.065 6.844 17.968 -0.0912 -0.6845 0.0085 + 132VAL HG2157485 7.970 6.800 18.005 0.3575 -2.3264 -0.7085 + 132VAL HG2257486 8.145 6.767 17.963 0.8111 0.3032 -1.3706 + 132VAL HG2357487 8.065 6.863 17.859 4.1054 0.9963 0.0861 + 132VAL C57488 8.050 7.218 18.072 0.3182 0.1723 -0.6440 + 132VAL O57489 7.996 7.250 18.179 0.1186 0.0311 0.4779 + 133GLY N57490 8.146 7.287 18.013 0.1311 0.0221 0.1330 + 133GLY HN57491 8.186 7.258 17.926 -2.5595 -1.2490 -0.7944 + 133GLY CA57492 8.184 7.417 18.069 -0.7116 0.1064 0.0647 + 133GLY HA157493 8.263 7.459 18.008 1.8255 -1.9941 1.6446 + 133GLY HA257494 8.234 7.401 18.164 -1.3636 1.9092 0.7526 + 133GLY C57495 8.084 7.520 18.086 0.0722 0.1554 -0.8477 + 133GLY O57496 8.090 7.594 18.184 0.0354 0.1853 0.1500 + 134LEU N57497 7.980 7.526 17.999 0.4956 -0.5327 -0.8185 + 134LEU HN57498 7.982 7.466 17.920 0.4725 0.6070 -1.7071 + 134LEU CA57499 7.862 7.608 18.011 0.2817 0.1152 -0.6850 + 134LEU HA57500 7.900 7.708 18.023 0.5869 0.0840 -1.3520 + 134LEU CB57501 7.775 7.597 17.884 -0.0644 -0.7811 0.3036 + 134LEU HB157502 7.722 7.502 17.859 -2.1490 1.3919 -4.6881 + 134LEU HB257503 7.844 7.608 17.798 -0.4531 0.7386 0.1657 + 134LEU CG57504 7.667 7.712 17.875 0.3505 -0.8172 0.9226 + 134LEU HG57505 7.579 7.675 17.931 1.2031 1.7776 4.3268 + 134LEU CD157506 7.710 7.858 17.928 -0.3255 0.0340 0.6600 + 134LEU HD1157507 7.642 7.939 17.893 1.1827 0.2302 -2.1101 + 134LEU HD1257508 7.813 7.885 17.898 -0.7209 0.6134 -0.2381 + 134LEU HD1357509 7.714 7.857 18.039 -0.3285 -0.6848 0.6552 + 134LEU CD257510 7.619 7.718 17.721 0.2518 -0.3992 -1.1056 + 134LEU HD2157511 7.566 7.815 17.711 2.8066 1.3765 1.0624 + 134LEU HD2257512 7.549 7.634 17.703 -0.2926 0.0439 -1.0857 + 134LEU HD2357513 7.702 7.730 17.647 0.0938 -0.0311 -1.2244 + 134LEU C57514 7.781 7.573 18.137 1.1739 0.0642 0.4146 + 134LEU O57515 7.740 7.661 18.209 -0.3531 0.0749 -0.7214 + 135VAL N57516 7.763 7.441 18.166 -0.4900 0.0650 -0.6077 + 135VAL HN57517 7.809 7.375 18.107 3.1389 1.4769 0.3404 + 135VAL CA57518 7.704 7.395 18.292 0.0419 -0.2035 -0.1789 + 135VAL HA57519 7.616 7.456 18.299 0.1680 -0.0437 0.0130 + 135VAL CB57520 7.666 7.242 18.302 0.4220 0.1773 0.8970 + 135VAL HB57521 7.756 7.180 18.320 0.6329 0.0394 -0.5529 + 135VAL CG157522 7.567 7.230 18.418 0.1412 1.1476 0.3225 + 135VAL HG1157523 7.533 7.125 18.434 -0.7132 1.3401 -0.1545 + 135VAL HG1257524 7.468 7.276 18.399 -0.8379 -0.1437 1.9510 + 135VAL HG1357525 7.604 7.269 18.516 2.0817 1.5584 -0.5296 + 135VAL CG257526 7.611 7.189 18.166 -0.7966 0.4782 0.4853 + 135VAL HG2157527 7.695 7.167 18.096 -0.8227 -1.7037 1.0688 + 135VAL HG2257528 7.536 7.258 18.121 -0.7721 0.0170 -0.3011 + 135VAL HG2357529 7.549 7.099 18.188 -0.9742 0.4469 -0.1102 + 135VAL C57530 7.779 7.441 18.418 0.1244 -0.2109 0.4398 + 135VAL O57531 7.720 7.480 18.513 -0.1854 -0.4633 0.2928 + 136LYS N57532 7.918 7.433 18.411 -0.6524 0.0249 -0.2675 + 136LYS HN57533 7.958 7.392 18.329 -2.5859 -1.2901 -0.6365 + 136LYS CA57534 8.009 7.473 18.523 0.1968 -0.7548 -0.0504 + 136LYS HA57535 7.969 7.423 18.610 -0.5139 0.5509 0.3943 + 136LYS CB57536 8.152 7.418 18.504 0.3323 0.6928 -0.3721 + 136LYS HB157537 8.190 7.455 18.406 -1.6277 0.8825 -1.1088 + 136LYS HB257538 8.155 7.308 18.495 -0.1139 0.4150 2.1734 + 136LYS CG57539 8.234 7.445 18.628 0.1180 -0.4337 0.1499 + 136LYS HG157540 8.193 7.391 18.716 -0.2929 4.0257 2.9986 + 136LYS HG257541 8.238 7.555 18.640 -3.5493 -0.1787 0.2284 + 136LYS CD57542 8.375 7.393 18.620 -0.4776 -0.7124 -0.1793 + 136LYS HD157543 8.423 7.455 18.541 -0.7731 2.1810 1.7235 + 136LYS HD257544 8.376 7.286 18.592 0.9401 -0.0970 -2.8805 + 136LYS CE57545 8.459 7.407 18.747 0.2303 -0.3379 -0.1841 + 136LYS HE157546 8.411 7.359 18.835 0.0072 -2.3915 -1.3708 + 136LYS HE257547 8.470 7.515 18.772 1.2200 -0.3931 -0.3407 + 136LYS NZ57548 8.594 7.364 18.716 0.0978 0.3506 -0.7284 + 136LYS HZ157549 8.659 7.369 18.797 -2.6485 0.2183 1.6658 + 136LYS HZ257550 8.624 7.427 18.639 2.9575 1.6650 1.2989 + 136LYS HZ357551 8.606 7.268 18.677 2.2351 -0.9613 2.7531 + 136LYS C57552 8.003 7.625 18.549 0.1062 -0.7244 -0.2292 + 136LYS O57553 7.977 7.680 18.660 -0.6435 0.3723 0.2450 + 137ALA N57554 8.002 7.704 18.440 -0.3886 -0.7640 0.2433 + 137ALA HN57555 8.012 7.667 18.348 0.5703 -0.5718 0.2594 + 137ALA CA57556 7.975 7.843 18.439 0.2615 -0.3484 0.5134 + 137ALA HA57557 8.048 7.899 18.496 -0.7104 3.0739 -1.3310 + 137ALA CB57558 7.969 7.883 18.296 0.3693 -0.3808 0.2272 + 137ALA HB157559 7.948 7.992 18.289 1.7619 -0.0709 0.7126 + 137ALA HB257560 7.888 7.822 18.251 -1.8831 0.9855 2.1686 + 137ALA HB357561 8.065 7.859 18.246 -0.9103 -5.0845 -0.4777 + 137ALA C57562 7.833 7.880 18.503 0.8091 0.0675 0.3042 + 137ALA O57563 7.839 7.979 18.576 -0.3874 0.4191 0.2848 + 138PHE N57564 7.718 7.810 18.471 0.2950 0.2104 0.0881 + 138PHE HN57565 7.716 7.745 18.395 1.2820 1.3148 -0.9343 + 138PHE CA57566 7.589 7.835 18.535 0.2609 0.3356 -0.3880 + 138PHE HA57567 7.571 7.941 18.536 1.2244 0.5088 -0.6927 + 138PHE CB57568 7.478 7.759 18.456 0.4140 0.1508 0.3001 + 138PHE HB157569 7.383 7.763 18.511 0.0818 -2.3014 0.0158 + 138PHE HB257570 7.496 7.651 18.438 -1.5926 -0.3878 1.3434 + 138PHE CG57571 7.448 7.815 18.319 -0.0031 -0.5368 0.4452 + 138PHE CD157572 7.353 7.752 18.243 0.8927 -0.5283 0.6206 + 138PHE HD157573 7.301 7.665 18.281 -0.1623 -1.5031 -2.6523 + 138PHE CE157574 7.313 7.796 18.117 -0.1073 0.0981 -0.2222 + 138PHE HE157575 7.232 7.742 18.070 0.8631 -0.5103 -1.2503 + 138PHE CZ57576 7.364 7.908 18.066 -0.1266 -0.3110 0.1852 + 138PHE HZ57577 7.342 7.946 17.967 0.7940 1.2276 0.5386 + 138PHE CD257578 7.510 7.935 18.262 -0.1367 -0.7822 0.0171 + 138PHE HD257579 7.587 7.989 18.315 -0.9007 0.0960 0.2607 + 138PHE CE257580 7.468 7.979 18.136 0.4427 0.3362 -0.5251 + 138PHE HE257581 7.507 8.062 18.080 -0.5451 1.4002 0.3131 + 138PHE C57582 7.581 7.814 18.683 -0.1195 -0.0008 0.0334 + 138PHE O57583 7.517 7.885 18.752 -0.9517 -0.2603 -0.1568 + 139MET N57584 7.655 7.714 18.735 0.4985 -1.0944 0.3086 + 139MET HN57585 7.723 7.672 18.676 2.4198 0.4626 1.2889 + 139MET CA57586 7.624 7.655 18.866 -0.7852 0.3648 0.0416 + 139MET HA57587 7.618 7.737 18.936 0.2788 -1.3564 2.2481 + 139MET CB57588 7.489 7.574 18.874 0.1774 -0.1480 0.0840 + 139MET HB157589 7.404 7.644 18.887 0.7369 0.3870 0.9214 + 139MET HB257590 7.484 7.508 18.964 1.2257 -0.1674 0.1333 + 139MET CG57591 7.455 7.469 18.757 0.1465 0.0115 -0.1215 + 139MET HG157592 7.533 7.392 18.770 -1.1935 -1.6919 -1.5728 + 139MET HG257593 7.468 7.523 18.660 -0.3478 -0.5152 -0.4866 + 139MET SD57594 7.294 7.389 18.761 -0.2271 0.0811 -0.0249 + 139MET CE57595 7.290 7.314 18.601 0.6740 0.3533 0.1017 + 139MET HE157596 7.317 7.392 18.526 -0.9166 3.1284 2.2506 + 139MET HE257597 7.185 7.288 18.576 0.3090 3.6719 -2.5603 + 139MET HE357598 7.358 7.226 18.599 0.5922 0.2772 0.5837 + 139MET C57599 7.744 7.577 18.922 0.2725 -0.1843 0.0120 + 139MET O57600 7.732 7.458 18.949 0.1238 1.2988 0.2015 + 140LYS N57601 7.863 7.644 18.933 0.4527 0.6395 -0.0938 + 140LYS HN57602 7.854 7.733 18.890 -4.3217 0.5578 0.1875 + 140LYS CA57603 7.997 7.600 18.972 -0.1764 -0.3716 -0.7052 + 140LYS HA57604 8.032 7.528 18.899 -1.1137 -0.2882 -1.2545 + 140LYS CB57605 8.109 7.710 18.960 0.2632 -0.0695 -0.9146 + 140LYS HB157606 8.084 7.795 19.026 -0.2675 1.6625 -3.2078 + 140LYS HB257607 8.095 7.754 18.859 -1.2883 0.4247 -0.5179 + 140LYS CG57608 8.257 7.664 18.990 0.8014 -0.1778 -0.0630 + 140LYS HG157609 8.272 7.563 18.946 1.1452 -0.1761 0.0497 + 140LYS HG257610 8.279 7.659 19.098 0.4193 -0.0483 0.0239 + 140LYS CD57611 8.364 7.751 18.920 0.0092 0.0114 -0.0340 + 140LYS HD157612 8.350 7.767 18.812 -1.5099 1.8986 0.3895 + 140LYS HD257613 8.467 7.713 18.931 -0.3046 -0.5721 1.1665 + 140LYS CE57614 8.372 7.899 18.973 -0.9257 0.5985 0.4210 + 140LYS HE157615 8.268 7.939 18.975 -2.0954 -2.0525 -1.4997 + 140LYS HE257616 8.451 7.956 18.921 -0.1435 -0.3884 0.5051 + 140LYS NZ57617 8.420 7.884 19.116 0.0201 -0.8343 0.3463 + 140LYS HZ157618 8.345 7.853 19.181 -0.9630 1.6565 0.4983 + 140LYS HZ257619 8.451 7.977 19.151 2.4445 -1.2066 -0.6118 + 140LYS HZ357620 8.509 7.830 19.128 0.0977 -0.3610 2.2074 + 140LYS C57621 8.011 7.523 19.101 -0.2135 0.4298 -0.7259 + 140LYS O57622 8.067 7.413 19.095 -0.4747 0.0403 0.3992 + 141PRO N57623 7.949 7.559 19.212 0.4721 0.3632 0.3582 + 141PRO CD57624 7.881 7.685 19.235 -0.2226 -0.2318 -0.0090 + 141PRO HD157625 7.800 7.717 19.166 0.7249 1.4112 -0.3981 + 141PRO HD257626 7.959 7.764 19.243 0.0782 -0.4317 -0.8745 + 141PRO CA57627 7.969 7.489 19.332 0.0342 0.0713 -0.6807 + 141PRO HA57628 8.070 7.455 19.345 -0.2403 -0.4343 0.3144 + 141PRO CB57629 7.929 7.593 19.438 0.3380 -0.0140 -0.8594 + 141PRO HB157630 8.018 7.655 19.464 -0.1935 0.1660 0.6256 + 141PRO HB257631 7.889 7.549 19.532 1.1280 1.7970 0.3731 + 141PRO CG57632 7.821 7.675 19.372 0.4356 -0.5066 0.3304 + 141PRO HG157633 7.726 7.616 19.373 -0.5450 0.9791 2.3976 + 141PRO HG257634 7.798 7.768 19.429 -0.7686 -1.6591 1.8280 + 141PRO C57635 7.882 7.362 19.346 -0.5449 -0.4742 -0.5763 + 141PRO O57636 7.923 7.273 19.421 -0.1761 -0.2076 -0.4633 + 142TYR N57637 7.769 7.359 19.276 -0.9520 -1.0129 -0.0789 + 142TYR HN57638 7.734 7.433 19.219 2.1100 -0.7845 -1.8928 + 142TYR CA57639 7.695 7.240 19.269 0.7265 0.3275 0.3742 + 142TYR HA57640 7.692 7.182 19.361 -0.8669 -0.5214 -0.1671 + 142TYR CB57641 7.544 7.268 19.229 0.1521 0.3285 -0.1323 + 142TYR HB157642 7.489 7.172 19.228 1.7807 -0.6409 -0.2632 + 142TYR HB257643 7.537 7.321 19.131 -1.0204 1.0191 0.2976 + 142TYR CG57644 7.482 7.351 19.332 -0.2395 0.6493 1.1053 + 142TYR CD157645 7.442 7.294 19.452 0.5885 0.0321 -1.0013 + 142TYR HD157646 7.471 7.194 19.479 1.3305 0.4593 -0.1631 + 142TYR CE157647 7.373 7.368 19.550 -0.4371 -0.0228 0.5516 + 142TYR HE157648 7.342 7.310 19.635 -0.7992 -1.2751 -0.3931 + 142TYR CZ57649 7.334 7.494 19.515 -0.0637 0.3892 -0.1917 + 142TYR OH57650 7.261 7.569 19.612 -0.7624 -0.4061 0.6080 + 142TYR HH57651 7.268 7.518 19.693 0.1851 -0.2641 0.6227 + 142TYR CD257652 7.466 7.487 19.308 -0.1644 0.1181 0.6616 + 142TYR HD257653 7.499 7.535 19.217 1.2320 -0.0829 1.0302 + 142TYR CE257654 7.388 7.560 19.401 0.0604 0.2751 0.2272 + 142TYR HE257655 7.369 7.664 19.380 2.0873 0.4664 -0.9063 + 142TYR C57656 7.746 7.145 19.163 -0.1967 0.4203 -0.3195 + 142TYR O57657 7.742 7.026 19.182 0.7356 -0.2272 0.0977 + 143TYR N57658 7.809 7.198 19.057 0.6323 0.6283 0.0378 + 143TYR HN57659 7.801 7.294 19.030 2.1149 0.0424 -2.8902 + 143TYR CA57660 7.889 7.122 18.969 0.0223 -0.3184 -0.1712 + 143TYR HA57661 7.834 7.035 18.935 0.9050 -0.9621 0.0055 + 143TYR CB57662 7.923 7.209 18.843 0.7610 -0.8390 0.2373 + 143TYR HB157663 7.979 7.298 18.879 -1.6879 0.0769 2.0738 + 143TYR HB257664 7.820 7.235 18.812 1.9159 -0.1818 -3.6293 + 143TYR CG57665 7.996 7.137 18.735 -0.5184 0.2072 -0.2730 + 143TYR CD157666 7.932 7.079 18.623 -0.0613 0.0591 0.3109 + 143TYR HD157667 7.827 7.089 18.599 -0.1932 -1.0422 0.3628 + 143TYR CE157668 7.998 6.996 18.531 -0.5097 -0.4648 -0.3651 + 143TYR HE157669 7.946 6.957 18.444 1.8609 0.4734 -2.3147 + 143TYR CZ57670 8.136 6.967 18.559 0.0453 -0.1900 0.0525 + 143TYR OH57671 8.199 6.875 18.477 0.0040 0.2946 0.4316 + 143TYR HH57672 8.162 6.787 18.483 -0.1101 0.4183 1.6698 + 143TYR CD257673 8.140 7.114 18.747 0.1175 -0.3191 -0.6085 + 143TYR HD257674 8.194 7.150 18.833 -0.0635 1.9762 -1.3744 + 143TYR CE257675 8.204 7.026 18.661 0.0660 -0.4392 0.1447 + 143TYR HE257676 8.305 6.993 18.679 0.6026 -0.9986 -3.3375 + 143TYR C57677 8.005 7.052 19.043 0.0139 0.0423 0.5655 + 143TYR O57678 8.023 6.931 19.032 -0.2100 -0.3033 -0.3874 + 144ASN N57679 8.087 7.121 19.127 -0.5798 -0.0840 -0.2113 + 144ASN HN57680 8.078 7.220 19.127 -3.7900 -0.2398 -1.8567 + 144ASN CA57681 8.190 7.066 19.214 0.0451 -0.1821 0.2319 + 144ASN HA57682 8.254 7.008 19.150 1.3196 0.2379 1.0776 + 144ASN CB57683 8.262 7.180 19.277 -0.5192 -0.7981 0.2157 + 144ASN HB157684 8.340 7.144 19.347 0.4331 0.3137 -0.2481 + 144ASN HB257685 8.187 7.237 19.336 1.0248 0.1855 1.3247 + 144ASN CG57686 8.349 7.267 19.178 0.6838 0.9336 -0.3790 + 144ASN OD157687 8.392 7.211 19.077 -0.1706 -0.4325 0.1543 + 144ASN ND257688 8.370 7.392 19.210 -0.6574 0.7632 -0.3539 + 144ASN HD2157689 8.336 7.432 19.294 1.7416 0.4400 0.8589 + 144ASN HD2257690 8.420 7.444 19.140 0.2544 -2.6539 -2.5249 + 144ASN C57691 8.156 6.967 19.327 0.3171 -0.0031 0.2292 + 144ASN O57692 8.228 6.872 19.345 0.4273 0.0098 0.5446 + 145SER N57693 8.041 6.986 19.405 -0.4216 -0.0769 0.3872 + 145SER HN57694 7.993 7.073 19.395 1.0375 0.9338 1.5550 + 145SER CA57695 7.998 6.891 19.510 -0.0112 0.9524 -0.2871 + 145SER HA57696 8.085 6.837 19.543 -0.4847 -0.3535 -1.0710 + 145SER CB57697 7.924 6.976 19.613 0.0646 -0.3835 0.2360 + 145SER HB157698 8.003 7.040 19.656 2.0881 -1.8093 -1.1562 + 145SER HB257699 7.895 6.911 19.699 0.2050 -1.7699 -0.7246 + 145SER OG57700 7.823 7.065 19.563 0.5118 -0.0767 0.6540 + 145SER HG157701 7.867 7.142 19.525 -0.6088 -0.3674 -1.3560 + 145SER C57702 7.913 6.784 19.451 -0.1259 0.4223 -0.0186 + 145SER O57703 7.908 6.674 19.505 0.6817 0.3693 -0.1323 + 146LEU N57704 7.835 6.805 19.343 0.2446 -0.1074 0.3377 + 146LEU HN57705 7.816 6.889 19.293 0.4833 0.3527 1.0052 + 146LEU CA57706 7.768 6.689 19.284 0.0407 -0.4748 0.0090 + 146LEU HA57707 7.733 6.626 19.364 -1.7858 -0.8954 -1.0444 + 146LEU CB57708 7.635 6.729 19.212 0.1663 -0.6842 -0.3351 + 146LEU HB157709 7.579 6.638 19.183 -0.0208 -1.5527 2.4985 + 146LEU HB257710 7.671 6.783 19.121 1.7096 -0.5722 0.3144 + 146LEU CG57711 7.536 6.816 19.300 0.2206 -0.1482 0.2683 + 146LEU HG57712 7.588 6.891 19.362 2.0358 0.6933 -2.0917 + 146LEU CD157713 7.439 6.899 19.204 0.7818 0.1774 -0.6992 + 146LEU HD1157714 7.373 6.956 19.273 -0.4859 -0.7891 -1.0843 + 146LEU HD1257715 7.390 6.829 19.133 -0.4005 1.1284 -0.8543 + 146LEU HD1357716 7.490 6.976 19.142 -1.1150 2.8262 0.8517 + 146LEU CD257717 7.460 6.736 19.409 -0.0812 -0.5451 -0.3560 + 146LEU HD2157718 7.393 6.663 19.359 0.3268 -1.2279 0.0794 + 146LEU HD2257719 7.403 6.803 19.477 2.4848 1.1228 0.2953 + 146LEU HD2357720 7.532 6.672 19.465 -0.6950 -1.7150 -0.8751 + 146LEU C57721 7.856 6.590 19.202 0.1899 -0.0989 0.2374 + 146LEU O57722 7.810 6.482 19.172 0.2633 0.4494 0.0709 + 147GLY N57723 7.977 6.624 19.167 0.0976 -0.4041 -0.2188 + 147GLY HN57724 8.003 6.715 19.198 1.2409 -1.0428 0.7538 + 147GLY CA57725 8.080 6.541 19.105 -0.0311 0.2258 -0.1838 + 147GLY HA157726 8.070 6.436 19.129 -0.8109 0.5717 1.1648 + 147GLY HA257727 8.171 6.577 19.149 1.0019 -2.7300 0.3146 + 147GLY C57728 8.093 6.550 18.961 0.5215 -0.2444 0.0796 + 147GLY O57729 8.158 6.475 18.900 -0.2448 0.5300 0.4625 + 148GLY N57730 8.022 6.648 18.895 -0.5673 -0.6284 0.0243 + 148GLY HN57731 7.969 6.709 18.954 0.7832 1.3148 -0.6502 + 148GLY CA57732 8.052 6.696 18.755 0.4764 0.8363 -0.0288 + 148GLY HA157733 8.156 6.681 18.731 0.3299 -1.6924 0.6197 + 148GLY HA257734 8.022 6.799 18.744 0.5766 0.7557 -1.1947 + 148GLY C57735 7.985 6.626 18.642 0.0233 -0.1935 0.3454 + 148GLY O57736 8.007 6.657 18.528 0.0529 0.2813 0.7635 + 149GLY N57737 7.903 6.527 18.672 -0.5691 0.6442 -0.0738 + 149GLY HN57738 7.877 6.505 18.766 3.3538 0.7537 1.1804 + 149GLY CA57739 7.845 6.441 18.573 0.4693 -0.3630 -0.3557 + 149GLY HA157740 7.810 6.506 18.494 -1.1675 -0.8578 -0.0686 + 149GLY HA257741 7.770 6.374 18.611 0.7131 0.3080 1.4370 + 149GLY C57742 7.945 6.343 18.513 0.9502 -0.1252 0.0614 + 149GLY O57743 7.910 6.283 18.415 -0.3245 -0.1546 -0.7994 + 150ALA N57744 8.063 6.324 18.568 0.4630 0.1128 -0.2387 + 150ALA HN57745 8.084 6.387 18.642 -0.3570 1.4267 -1.0784 + 150ALA CA57746 8.156 6.223 18.528 -0.4147 0.5859 -0.1908 + 150ALA HA57747 8.180 6.233 18.423 0.2323 -0.1362 -0.1253 + 150ALA CB57748 8.278 6.227 18.624 0.5995 0.4831 -0.0455 + 150ALA HB157749 8.238 6.206 18.725 -1.1278 0.6846 -0.6483 + 150ALA HB257750 8.313 6.332 18.623 1.9758 0.0483 0.5039 + 150ALA HB357751 8.360 6.154 18.604 -0.1527 -0.6785 0.9663 + 150ALA C57752 8.097 6.085 18.551 0.3393 -0.1713 -0.0240 + 150ALA O57753 8.034 6.055 18.649 0.2311 0.5007 -0.3039 + 151ASN N57754 8.121 5.994 18.454 0.0108 -0.0374 -0.0539 + 151ASN HN57755 8.150 6.036 18.368 0.5517 -0.5368 -0.1236 + 151ASN CA57756 8.115 5.852 18.471 0.1813 -0.4069 -0.1942 + 151ASN HA57757 8.014 5.841 18.507 -0.0532 -1.4005 -1.0773 + 151ASN CB57758 8.123 5.777 18.339 0.1611 0.1430 0.4384 + 151ASN HB157759 8.090 5.671 18.354 -1.1881 0.6513 1.2730 + 151ASN HB257760 8.227 5.780 18.301 0.2742 -0.0605 0.7304 + 151ASN CG57761 8.036 5.851 18.236 0.0204 -0.0139 0.6895 + 151ASN OD157762 8.090 5.923 18.151 0.6229 0.7129 0.0959 + 151ASN ND257763 7.907 5.815 18.234 0.5896 -0.0686 -0.5414 + 151ASN HD2157764 7.854 5.830 18.151 -2.0049 1.4646 1.2487 + 151ASN HD2257765 7.890 5.743 18.301 0.6329 0.3931 -0.0245 + 151ASN C57766 8.208 5.805 18.578 0.0940 0.1214 0.1714 + 151ASN O57767 8.320 5.842 18.586 -0.4647 -0.2637 0.0340 + 152MET N57768 8.164 5.706 18.660 0.2031 -0.2002 0.2978 + 152MET HN57769 8.075 5.663 18.656 -0.0042 0.2846 -0.4104 + 152MET CA57770 8.257 5.641 18.752 -0.2173 -0.7593 0.3337 + 152MET HA57771 8.356 5.638 18.709 -0.2898 0.0578 0.0882 + 152MET CB57772 8.256 5.703 18.893 -0.1693 0.1959 -0.2097 + 152MET HB157773 8.326 5.651 18.962 -0.6607 -0.9121 -0.5194 + 152MET HB257774 8.153 5.680 18.929 -0.1902 1.2473 0.4404 + 152MET CG57775 8.282 5.858 18.895 0.5460 -0.0934 -0.5876 + 152MET HG157776 8.203 5.908 18.836 0.3228 -0.5003 -0.6365 + 152MET HG257777 8.379 5.874 18.842 1.1283 -2.4650 -0.3640 + 152MET SD57778 8.292 5.941 19.059 -0.2828 0.3190 -0.4802 + 152MET CE57779 8.355 6.095 18.995 0.2841 -0.4366 -0.1965 + 152MET HE157780 8.454 6.123 19.038 -0.3999 0.2523 0.9678 + 152MET HE257781 8.282 6.176 19.016 -1.2746 -2.1306 1.3136 + 152MET HE357782 8.367 6.094 18.885 0.6069 -1.5534 -0.1646 + 152MET C57783 8.207 5.499 18.764 -0.4112 -0.9937 -0.2618 + 152MET O57784 8.089 5.477 18.740 -0.1106 0.1960 1.0636 + 153VAL N57785 8.292 5.398 18.781 -0.0511 -0.0458 0.2756 + 153VAL HN57786 8.389 5.418 18.793 -0.0901 0.2663 0.0885 + 153VAL CA57787 8.243 5.264 18.814 -0.5003 -0.1101 -0.2905 + 153VAL HA57788 8.157 5.239 18.755 -0.2872 -2.1595 0.1922 + 153VAL CB57789 8.360 5.159 18.791 0.5999 0.1322 0.4391 + 153VAL HB57790 8.433 5.185 18.870 0.3204 -0.5434 0.9314 + 153VAL CG157791 8.291 5.015 18.809 -0.4699 -0.8168 -0.1103 + 153VAL HG1157792 8.258 5.000 18.914 -0.8730 -0.5555 -0.1971 + 153VAL HG1257793 8.365 4.936 18.788 -2.1075 -2.5992 0.5171 + 153VAL HG1357794 8.200 5.013 18.745 1.1705 -0.8561 -2.5935 + 153VAL CG257795 8.427 5.189 18.649 0.0232 0.2674 -0.5741 + 153VAL HG2157796 8.507 5.266 18.659 2.5735 -2.3669 1.1144 + 153VAL HG2257797 8.350 5.215 18.573 0.5092 -0.5344 -1.3597 + 153VAL HG2357798 8.481 5.097 18.618 -1.0961 -0.0417 -1.6711 + 153VAL C57799 8.182 5.265 18.954 0.4568 0.1715 -0.2702 + 153VAL O57800 8.241 5.312 19.050 0.5539 -0.1957 0.0659 + 154ALA N57801 8.055 5.213 18.970 -0.3893 -0.3116 0.4211 + 154ALA HN57802 8.011 5.169 18.891 1.0202 0.2394 -0.7232 + 154ALA CA57803 7.976 5.211 19.089 0.1719 0.4419 0.4434 + 154ALA HA57804 7.974 5.314 19.123 0.3880 0.0673 1.6459 + 154ALA CB57805 7.839 5.164 19.052 0.9303 -1.2162 -0.4920 + 154ALA HB157806 7.764 5.181 19.132 -1.0161 0.6813 -2.6090 + 154ALA HB257807 7.844 5.053 19.040 0.5516 -1.3015 0.1050 + 154ALA HB357808 7.800 5.208 18.958 0.0403 0.6604 0.7131 + 154ALA C57809 8.027 5.119 19.200 -0.0780 0.3017 0.0692 + 154ALA O57810 8.093 5.019 19.170 -0.6765 -0.5859 0.2090 + 155PRO N57811 7.996 5.156 19.324 0.1638 0.5343 -0.0951 + 155PRO CD57812 7.950 5.285 19.371 0.3017 0.0511 0.1743 + 155PRO HD157813 7.841 5.279 19.353 0.7809 -1.7692 -3.0287 + 155PRO HD257814 7.983 5.370 19.307 -2.0165 0.1954 -0.9540 + 155PRO CA57815 8.017 5.064 19.435 -0.0655 0.2284 0.2134 + 155PRO HA57816 8.125 5.057 19.441 -0.1736 -0.7584 1.5732 + 155PRO CB57817 7.948 5.134 19.560 -0.1688 -0.7102 0.3501 + 155PRO HB157818 8.005 5.100 19.649 0.4691 -0.3428 0.0887 + 155PRO HB257819 7.839 5.111 19.560 -1.0680 2.8654 0.3584 + 155PRO CG57820 7.974 5.284 19.521 0.0985 -0.4140 -0.1217 + 155PRO HG157821 7.905 5.357 19.570 1.1202 0.8485 -0.5111 + 155PRO HG257822 8.073 5.329 19.542 -1.9731 3.2746 3.1816 + 155PRO C57823 7.969 4.916 19.422 0.8610 0.0655 0.3527 + 155PRO O57824 7.861 4.890 19.367 -0.1647 0.6310 0.1763 + 156GLY N57825 8.046 4.818 19.465 0.1043 -0.2965 -0.9379 + 156GLY HN57826 8.123 4.842 19.525 -1.8000 0.2540 1.4650 + 156GLY CA57827 8.005 4.680 19.459 0.2781 -0.8412 -0.6433 + 156GLY HA157828 7.902 4.673 19.493 -0.1443 -1.1824 -1.9497 + 156GLY HA257829 8.078 4.629 19.520 -0.8327 1.5278 3.0665 + 156GLY C57830 8.013 4.616 19.327 -0.3794 -0.1179 -0.3280 + 156GLY O57831 7.964 4.508 19.307 0.6181 -0.0752 0.6527 + 157TYR N57832 8.081 4.678 19.231 0.4466 -0.1313 0.3491 + 157TYR HN57833 8.105 4.773 19.248 1.2378 0.3154 -2.6976 + 157TYR CA57834 8.110 4.624 19.098 -0.2188 0.1573 -0.0446 + 157TYR HA57835 8.067 4.525 19.095 0.6545 -0.2162 -0.7845 + 157TYR CB57836 8.042 4.714 18.991 -0.0699 0.4255 0.3351 + 157TYR HB157837 8.082 4.700 18.889 -2.4408 0.2742 -0.6261 + 157TYR HB257838 8.071 4.820 19.008 3.3705 -0.4650 0.7681 + 157TYR CG57839 7.896 4.684 18.984 0.5043 -0.3112 0.7621 + 157TYR CD157840 7.850 4.581 18.897 -0.4201 -0.0805 0.4814 + 157TYR HD157841 7.916 4.533 18.826 -0.3424 2.1057 -1.0454 + 157TYR CE157842 7.710 4.567 18.881 -0.3285 -0.4503 -0.2656 + 157TYR HE157843 7.671 4.495 18.811 -1.2716 0.7206 -0.9629 + 157TYR CZ57844 7.621 4.644 18.956 0.0989 0.0052 0.3999 + 157TYR OH57845 7.480 4.639 18.936 0.0972 -0.5164 -0.1483 + 157TYR HH57846 7.466 4.586 18.857 2.8921 -1.8676 0.1586 + 157TYR CD257847 7.805 4.760 19.062 0.3631 0.6775 -0.5357 + 157TYR HD257848 7.848 4.833 19.129 1.5773 -0.1538 -0.3844 + 157TYR CE257849 7.665 4.730 19.050 -0.4486 0.1914 0.0896 + 157TYR HE257850 7.601 4.791 19.111 0.9549 1.1081 0.7183 + 157TYR C57851 8.253 4.599 19.059 -0.2310 0.1094 -0.9556 + 157TYR O57852 8.339 4.689 19.064 -0.4733 0.1004 -0.3699 + 158SER N57853 8.272 4.476 19.007 -0.5849 -0.5911 -0.4674 + 158SER HN57854 8.203 4.404 19.009 2.2656 -3.7120 -1.8786 + 158SER CA57855 8.399 4.441 18.939 -0.1668 -0.9286 -0.3857 + 158SER HA57856 8.480 4.444 19.011 -0.5474 0.6393 0.0010 + 158SER CB57857 8.414 4.296 18.908 -0.6119 0.0205 -0.7446 + 158SER HB157858 8.422 4.236 19.001 -2.9282 -2.9421 -2.2690 + 158SER HB257859 8.502 4.277 18.843 -1.2505 -1.4107 -1.2440 + 158SER OG57860 8.304 4.240 18.847 0.4214 0.0361 0.1639 + 158SER HG157861 8.343 4.184 18.780 -0.8185 -0.9615 0.2416 + 158SER C57862 8.436 4.524 18.811 0.4994 0.0141 0.8209 + 158SER O57863 8.348 4.550 18.724 -0.1787 -0.1203 0.1676 + 159THR N57864 8.563 4.559 18.804 0.2292 0.0030 0.2874 + 159THR HN57865 8.634 4.533 18.869 1.6141 2.2810 -0.1887 + 159THR CA57866 8.625 4.626 18.680 -0.6195 -0.0350 -0.1879 + 159THR HA57867 8.580 4.721 18.654 0.2687 0.6027 0.5667 + 159THR CB57868 8.780 4.646 18.686 -0.5645 -0.5822 0.0386 + 159THR HB57869 8.845 4.556 18.681 -0.0649 -0.1493 -2.0671 + 159THR OG157870 8.822 4.718 18.802 -0.0568 0.3763 0.2291 + 159THR HG157871 8.804 4.662 18.878 -1.4796 -0.3513 -0.5943 + 159THR CG257872 8.814 4.745 18.566 0.5035 -0.5133 -0.6501 + 159THR HG2157873 8.921 4.772 18.575 0.1175 1.4467 -1.4575 + 159THR HG2257874 8.738 4.827 18.565 0.5863 -0.3853 0.8788 + 159THR HG2357875 8.813 4.699 18.465 2.5317 0.2147 -1.0503 + 159THR C57876 8.598 4.543 18.555 0.6289 -0.0900 -0.5480 + 159THR O57877 8.575 4.604 18.450 0.0961 0.1885 0.4780 + 160GLY N57878 8.602 4.415 18.559 -0.0209 0.2088 -0.1906 + 160GLY HN57879 8.621 4.368 18.645 -0.4058 0.5256 0.0694 + 160GLY CA57880 8.590 4.334 18.438 1.0172 -0.3384 0.0022 + 160GLY HA157881 8.620 4.232 18.458 -0.2852 -0.5903 0.8001 + 160GLY HA257882 8.647 4.359 18.350 -1.9683 -1.2408 -2.3708 + 160GLY C57883 8.444 4.339 18.381 0.0395 0.3363 0.9061 + 160GLY O57884 8.432 4.356 18.260 0.7434 -0.0966 0.0726 + 161THR N57885 8.337 4.334 18.456 0.7253 0.4639 0.7057 + 161THR HN57886 8.351 4.287 18.543 1.4758 -0.4844 0.0878 + 161THR CA57887 8.196 4.355 18.417 -0.2909 0.1863 -0.2951 + 161THR HA57888 8.179 4.292 18.331 -1.1059 0.9306 -0.6883 + 161THR CB57889 8.092 4.335 18.529 0.0132 -1.6061 -0.2007 + 161THR HB57890 8.143 4.370 18.621 -1.0901 -0.4033 -0.0137 + 161THR OG157891 8.071 4.197 18.538 0.0369 -0.4559 0.0342 + 161THR HG157892 8.059 4.177 18.631 -0.2599 -0.3263 0.0270 + 161THR CG257893 7.958 4.415 18.517 -0.0291 0.0089 0.0727 + 161THR HG2157894 7.939 4.422 18.408 2.1323 3.7227 -0.2493 + 161THR HG2257895 7.968 4.520 18.553 1.9766 -0.5306 1.2298 + 161THR HG2357896 7.879 4.365 18.578 0.7384 -0.1424 0.9538 + 161THR C57897 8.180 4.503 18.367 0.6044 -0.5846 -0.4337 + 161THR O57898 8.109 4.526 18.271 0.6445 -0.2442 0.2071 + 162ALA N57899 8.241 4.602 18.434 -0.2172 -0.2199 0.4509 + 162ALA HN57900 8.263 4.592 18.531 -0.1415 0.7642 0.5438 + 162ALA CA57901 8.233 4.743 18.400 0.6382 0.3180 -0.2832 + 162ALA HA57902 8.130 4.777 18.400 0.3241 -0.5857 -0.9612 + 162ALA CB57903 8.305 4.834 18.500 0.2975 0.1447 -0.3171 + 162ALA HB157904 8.414 4.811 18.495 -0.1626 -2.6845 0.4738 + 162ALA HB257905 8.278 4.799 18.602 0.2951 -0.2016 -0.4351 + 162ALA HB357906 8.285 4.941 18.480 3.7772 0.3528 -3.8449 + 162ALA C57907 8.286 4.777 18.258 0.0529 -0.3185 0.7830 + 162ALA O57908 8.221 4.839 18.176 0.8597 0.2827 -0.0681 + 163VAL N57909 8.403 4.718 18.220 0.5968 -0.2847 -0.4499 + 163VAL HN57910 8.455 4.657 18.280 -1.4946 -1.4470 0.3040 + 163VAL CA57911 8.442 4.729 18.085 -0.4107 0.3763 -0.1070 + 163VAL HA57912 8.453 4.832 18.053 -2.0606 0.8724 0.8161 + 163VAL CB57913 8.585 4.675 18.081 -0.5907 0.4089 0.4690 + 163VAL HB57914 8.592 4.569 18.113 1.8347 0.5285 0.5504 + 163VAL CG157915 8.639 4.688 17.935 -0.4816 0.4538 0.5584 + 163VAL HG1157916 8.611 4.789 17.897 -1.6343 0.4472 1.3354 + 163VAL HG1257917 8.594 4.612 17.868 -0.7769 1.0670 0.0626 + 163VAL HG1357918 8.749 4.674 17.935 -0.5239 0.0755 1.2548 + 163VAL CG257919 8.683 4.761 18.174 0.3201 -1.0102 0.1207 + 163VAL HG2157920 8.645 4.750 18.278 1.0710 -0.8076 0.4309 + 163VAL HG2257921 8.682 4.866 18.140 1.3161 -1.3350 -0.9835 + 163VAL HG2357922 8.786 4.717 18.173 1.1850 0.9092 -1.8836 + 163VAL C57923 8.349 4.660 17.984 0.1192 -0.2479 0.2026 + 163VAL O57924 8.318 4.713 17.878 -0.3124 -0.2921 0.3473 + 164GLY N57925 8.297 4.542 18.018 0.5113 -0.7504 0.0008 + 164GLY HN57926 8.324 4.515 18.110 0.0060 1.1001 0.7396 + 164GLY CA57927 8.198 4.465 17.953 0.2966 0.4130 -0.0236 + 164GLY HA157928 8.188 4.372 18.008 -0.6547 1.0148 0.8614 + 164GLY HA257929 8.239 4.449 17.854 0.4599 -0.3943 0.1638 + 164GLY C57930 8.061 4.535 17.930 0.0698 0.5918 0.6348 + 164GLY O57931 8.007 4.523 17.821 -0.0324 0.5547 0.0390 + 165ALA N57932 8.008 4.602 18.030 -0.2275 0.2950 0.6583 + 165ALA HN57933 8.037 4.589 18.124 0.4684 -3.2725 0.0939 + 165ALA CA57934 7.892 4.682 18.011 0.5624 0.1873 0.3370 + 165ALA HA57935 7.813 4.625 17.965 1.0500 0.3468 -0.7335 + 165ALA CB57936 7.845 4.728 18.152 -0.2439 -1.1290 -0.1154 + 165ALA HB157937 7.931 4.772 18.206 -1.6436 1.0376 0.5143 + 165ALA HB257938 7.823 4.633 18.205 -0.5199 0.3627 2.6380 + 165ALA HB357939 7.753 4.790 18.140 0.8017 0.2851 -1.0629 + 165ALA C57940 7.906 4.796 17.907 -0.0657 0.0633 0.6241 + 165ALA O57941 7.826 4.811 17.816 -0.1465 -0.1873 0.4709 + 166GLU N57942 8.015 4.878 17.916 0.2897 -0.1162 -0.5132 + 166GLU HN57943 8.082 4.881 17.990 0.1466 -1.0786 -0.3339 + 166GLU CA57944 8.032 4.980 17.814 0.0570 0.6754 0.2329 + 166GLU HA57945 7.942 5.039 17.808 0.3357 1.3106 1.7517 + 166GLU CB57946 8.144 5.081 17.851 -0.4242 -0.3972 -0.7179 + 166GLU HB157947 8.150 5.157 17.771 -0.6479 -0.6817 -1.0096 + 166GLU HB257948 8.238 5.022 17.853 -1.2004 -1.7923 2.6704 + 166GLU CG57949 8.123 5.168 17.981 0.6709 -0.4286 -0.4549 + 166GLU HG157950 8.217 5.224 18.001 0.5867 0.7557 -3.0046 + 166GLU HG257951 8.081 5.104 18.062 0.0089 -0.5324 -0.8748 + 166GLU CD57952 8.022 5.283 17.953 -0.5904 0.4806 -0.1092 + 166GLU OE157953 8.034 5.353 17.851 0.2884 -0.4425 0.4326 + 166GLU OE257954 7.938 5.313 18.043 0.5442 0.0903 0.3669 + 166GLU C57955 8.044 4.916 17.673 -0.0074 0.0267 -0.4137 + 166GLU O57956 7.979 4.962 17.581 0.1216 0.2347 -0.0518 + 167ILE N57957 8.130 4.817 17.660 -0.0529 0.8895 0.1559 + 167ILE HN57958 8.188 4.785 17.734 -0.3617 -3.3292 -1.1451 + 167ILE CA57959 8.131 4.734 17.537 0.2041 0.8413 -0.2395 + 167ILE HA57960 8.160 4.798 17.455 1.3677 -0.0796 -0.5836 + 167ILE CB57961 8.223 4.606 17.554 0.4862 0.2875 0.5540 + 167ILE HB57962 8.183 4.556 17.645 0.9600 -0.6333 0.2606 + 167ILE CG257963 8.215 4.505 17.438 0.2516 -0.0558 -0.0645 + 167ILE HG2157964 8.249 4.552 17.344 0.0379 1.4584 0.5899 + 167ILE HG2257965 8.111 4.466 17.433 -0.5145 1.3645 2.6849 + 167ILE HG2357966 8.287 4.421 17.448 1.6709 0.8457 -2.1973 + 167ILE CG157967 8.365 4.655 17.570 0.6169 1.1425 -0.1003 + 167ILE HG1157968 8.366 4.731 17.651 0.2992 -0.8486 1.8501 + 167ILE HG1257969 8.394 4.697 17.471 0.4264 2.4654 0.3873 + 167ILE CD57970 8.465 4.540 17.614 -0.5765 0.1609 0.0266 + 167ILE HD157971 8.442 4.512 17.720 -0.7006 1.1241 0.2669 + 167ILE HD257972 8.570 4.573 17.601 -0.4512 0.0037 0.5980 + 167ILE HD357973 8.442 4.449 17.554 0.3068 0.0281 -0.1171 + 167ILE C57974 7.997 4.690 17.488 -0.2264 -0.1631 -0.6192 + 167ILE O57975 7.956 4.730 17.379 0.1038 0.2046 -0.0024 + 168ILE N57976 7.910 4.626 17.568 0.3866 -0.3890 -0.3214 + 168ILE HN57977 7.926 4.598 17.662 -1.4617 -0.6493 -0.0525 + 168ILE CA57978 7.786 4.573 17.513 -0.0741 -0.5612 -0.5470 + 168ILE HA57979 7.816 4.536 17.416 -0.8529 0.7713 -1.3275 + 168ILE CB57980 7.719 4.460 17.589 -0.4212 0.1379 0.3459 + 168ILE HB57981 7.802 4.389 17.610 -3.4461 -3.1744 2.3688 + 168ILE CG257982 7.661 4.496 17.730 0.9206 -0.8470 0.5964 + 168ILE HG2157983 7.747 4.512 17.798 0.2558 1.5319 0.9586 + 168ILE HG2257984 7.602 4.417 17.782 -0.6759 -0.8151 -1.0604 + 168ILE HG2357985 7.590 4.581 17.728 -0.1925 -1.6821 2.0239 + 168ILE CG157986 7.609 4.380 17.504 -0.4870 0.4667 -0.9823 + 168ILE HG1157987 7.521 4.433 17.461 -1.3020 -0.4870 -0.5462 + 168ILE HG1257988 7.578 4.305 17.581 1.6863 0.9821 0.4720 + 168ILE CD57989 7.676 4.304 17.385 -0.0059 -0.3539 -0.1872 + 168ILE HD157990 7.703 4.367 17.297 -1.5195 1.0387 0.2966 + 168ILE HD257991 7.610 4.227 17.339 -1.2448 -0.1201 1.1221 + 168ILE HD357992 7.775 4.265 17.417 1.6047 2.2034 -1.7281 + 168ILE C57993 7.684 4.688 17.492 0.7935 0.7690 0.0711 + 168ILE O57994 7.603 4.684 17.394 -0.3308 -0.1352 -0.7897 + 169GLY N57995 7.689 4.805 17.564 0.1742 -0.0050 -0.9383 + 169GLY HN57996 7.757 4.819 17.635 -1.5325 0.3055 0.7390 + 169GLY CA57997 7.601 4.919 17.539 -0.7386 -1.0579 0.2468 + 169GLY HA157998 7.614 4.991 17.618 -1.3606 -0.7848 0.1064 + 169GLY HA257999 7.500 4.884 17.523 -1.4576 0.4095 1.3027 + 169GLY C58000 7.642 4.989 17.417 -0.6037 -0.4573 0.0439 + 169GLY O58001 7.558 5.026 17.331 0.0120 0.0966 0.1353 + 170THR N58002 7.779 5.000 17.397 0.4642 -0.3602 0.0212 + 170THR HN58003 7.850 4.975 17.462 2.3409 -0.8148 -2.0779 + 170THR CA58004 7.830 5.080 17.290 -0.2956 0.1703 0.9336 + 170THR HA58005 7.764 5.163 17.269 -1.7564 -1.5856 -2.1065 + 170THR CB58006 7.976 5.128 17.295 0.1656 -0.6548 0.0757 + 170THR HB58007 8.057 5.055 17.277 1.0389 0.3913 -0.3903 + 170THR OG158008 8.006 5.177 17.419 0.5180 0.1890 -0.3469 + 170THR HG158009 7.979 5.113 17.485 -0.0389 1.2581 0.4987 + 170THR CG258010 8.007 5.243 17.194 -0.2776 0.2054 -0.2318 + 170THR HG2158011 8.117 5.249 17.180 -0.3746 1.6633 -0.5325 + 170THR HG2258012 7.977 5.345 17.226 -0.8654 0.0453 -0.2607 + 170THR HG2358013 7.965 5.220 17.094 -0.2799 0.2556 -0.2422 + 170THR C58014 7.823 4.996 17.157 0.5720 -0.3794 0.2159 + 170THR O58015 7.819 5.046 17.050 0.3322 0.2545 0.3778 + 171PHE N58016 7.820 4.865 17.170 -0.4217 -0.7993 0.6440 + 171PHE HN58017 7.844 4.823 17.257 -0.3907 0.5506 1.3177 + 171PHE CA58018 7.786 4.765 17.070 -0.5328 -0.0705 -0.3604 + 171PHE HA58019 7.848 4.798 16.988 0.8885 1.2979 1.1801 + 171PHE CB58020 7.831 4.627 17.125 -0.1647 -0.2945 -0.5870 + 171PHE HB158021 7.771 4.608 17.217 -0.3241 -1.6578 -0.9439 + 171PHE HB258022 7.938 4.634 17.154 -0.1693 1.3697 -0.8648 + 171PHE CG58023 7.803 4.513 17.034 -1.1313 0.5425 -0.3767 + 171PHE CD158024 7.907 4.469 16.950 0.0341 -0.3734 0.1487 + 171PHE HD158025 8.007 4.502 16.972 -0.5112 1.2160 0.3373 + 171PHE CE158026 7.890 4.365 16.856 -0.1013 -0.5024 -0.3645 + 171PHE HE158027 7.976 4.319 16.808 -0.0135 -0.8022 0.0714 + 171PHE CZ58028 7.760 4.323 16.830 -0.2422 0.2989 -0.2523 + 171PHE HZ58029 7.749 4.249 16.752 0.5901 -2.6008 2.1894 + 171PHE CD258030 7.679 4.445 17.023 0.5509 -0.8166 0.0907 + 171PHE HD258031 7.599 4.475 17.089 0.2319 0.4320 -0.8064 + 171PHE CE258032 7.650 4.352 16.915 -0.1906 0.2352 0.4664 + 171PHE HE258033 7.558 4.297 16.900 0.4182 -0.0275 -3.4673 + 171PHE C58034 7.645 4.776 17.020 -0.4077 -0.5181 -0.5263 + 171PHE O58035 7.621 4.773 16.900 -0.3531 -0.7325 0.5195 + 172VAL N58036 7.548 4.802 17.104 0.1794 -0.2495 0.3304 + 172VAL HN58037 7.573 4.794 17.201 -0.7525 -0.8665 0.5393 + 172VAL CA58038 7.402 4.816 17.065 -0.8252 -0.4358 0.3753 + 172VAL HA58039 7.375 4.739 16.995 -1.6913 1.3152 -1.3054 + 172VAL CB58040 7.311 4.806 17.183 0.5618 -0.1848 0.6800 + 172VAL HB58041 7.353 4.877 17.258 -2.5190 0.1196 2.2999 + 172VAL CG158042 7.166 4.855 17.152 0.0775 -0.4684 -0.2464 + 172VAL HG1158043 7.181 4.959 17.116 0.5318 -1.1040 -2.0038 + 172VAL HG1258044 7.100 4.859 17.241 -0.0435 -1.6993 -0.2684 + 172VAL HG1358045 7.115 4.792 17.076 -0.7452 -1.2647 0.9386 + 172VAL CG258046 7.314 4.660 17.235 0.1182 -0.6869 0.4675 + 172VAL HG2158047 7.262 4.661 17.333 1.5246 0.5013 1.2388 + 172VAL HG2258048 7.419 4.629 17.255 0.2602 0.7123 2.1420 + 172VAL HG2358049 7.254 4.595 17.168 -1.8066 1.0727 0.3739 + 172VAL C58050 7.400 4.949 16.988 0.3006 -0.7921 0.0932 + 172VAL O58051 7.334 4.955 16.882 -0.0839 -0.3355 -0.0796 + 173LEU N58052 7.473 5.057 17.027 -0.5015 -0.3214 -0.0496 + 173LEU HN58053 7.526 5.050 17.111 -0.9056 3.0009 0.6302 + 173LEU CA58054 7.485 5.180 16.948 -0.0680 -0.7715 -0.3598 + 173LEU HA58055 7.383 5.199 16.919 -0.9646 -2.3046 1.5699 + 173LEU CB58056 7.531 5.298 17.034 0.4276 0.0403 0.8486 + 173LEU HB158057 7.632 5.276 17.074 1.6766 2.4000 -0.7754 + 173LEU HB258058 7.461 5.317 17.118 0.7908 1.8477 0.7745 + 173LEU CG58059 7.546 5.435 16.962 -0.8938 0.3774 -0.0060 + 173LEU HG58060 7.614 5.430 16.874 -0.1468 2.8152 0.3635 + 173LEU CD158061 7.404 5.495 16.924 0.9573 0.2607 0.0561 + 173LEU HD1158062 7.410 5.604 16.900 -0.9163 -0.2698 -3.3933 + 173LEU HD1258063 7.340 5.473 17.012 0.9506 1.1822 0.2917 + 173LEU HD1358064 7.363 5.428 16.846 -0.7791 -1.3104 2.2047 + 173LEU CD258065 7.626 5.533 17.048 -0.0344 -1.0181 -0.7516 + 173LEU HD2158066 7.725 5.490 17.072 0.6128 0.3284 -0.9165 + 173LEU HD2258067 7.584 5.572 17.143 1.0616 0.8022 -0.9761 + 173LEU HD2358068 7.648 5.629 16.998 -0.7422 0.5352 1.7390 + 173LEU C58069 7.553 5.184 16.813 -0.8086 0.5715 -0.2343 + 173LEU O58070 7.497 5.233 16.711 0.2168 0.6555 -0.4464 + 174VAL N58071 7.672 5.124 16.809 -0.0944 0.0433 0.3672 + 174VAL HN58072 7.710 5.114 16.900 -2.1559 3.5430 1.8132 + 174VAL CA58073 7.742 5.106 16.686 -0.1458 0.5167 -0.0267 + 174VAL HA58074 7.746 5.205 16.643 2.0064 0.8104 0.7039 + 174VAL CB58075 7.894 5.083 16.699 0.3121 0.1271 0.1369 + 174VAL HB58076 7.904 4.984 16.748 -0.6217 0.6929 1.5320 + 174VAL CG158077 7.965 5.081 16.566 -0.4961 -0.3968 0.3960 + 174VAL HG1158078 7.942 5.173 16.508 0.8879 -0.4311 -0.2374 + 174VAL HG1258079 7.934 5.000 16.496 2.4251 -0.1440 -1.3603 + 174VAL HG1358080 8.075 5.075 16.574 -0.3049 -3.1038 -2.4255 + 174VAL CG258081 7.956 5.193 16.795 -0.3135 -0.3679 0.3175 + 174VAL HG2158082 7.894 5.191 16.888 1.2132 -1.2234 1.3490 + 174VAL HG2258083 7.954 5.289 16.740 -3.7801 -1.5515 -1.9787 + 174VAL HG2358084 8.060 5.161 16.816 0.2992 0.2498 -1.6080 + 174VAL C58085 7.665 5.018 16.581 0.4402 0.4281 0.9332 + 174VAL O58086 7.660 5.048 16.458 -0.2202 0.1699 0.1806 + 175TYR N58087 7.607 4.901 16.617 -0.1850 0.1177 -0.2461 + 175TYR HN58088 7.611 4.869 16.712 0.0701 -2.9481 -1.1664 + 175TYR CA58089 7.528 4.813 16.526 0.5679 0.1737 -0.6761 + 175TYR HA58090 7.594 4.775 16.449 1.9274 -1.6809 1.2743 + 175TYR CB58091 7.482 4.694 16.617 -0.4692 0.1616 1.1267 + 175TYR HB158092 7.428 4.746 16.698 -2.6110 1.6745 -1.1010 + 175TYR HB258093 7.573 4.642 16.653 -0.1692 -0.9349 -1.0068 + 175TYR CG58094 7.393 4.594 16.547 -0.1966 0.4320 0.1492 + 175TYR CD158095 7.440 4.545 16.425 0.3384 0.0782 -0.3401 + 175TYR HD158096 7.531 4.578 16.378 0.8337 -2.5771 -1.4048 + 175TYR CE158097 7.369 4.457 16.345 0.4336 0.8430 0.3788 + 175TYR HE158098 7.410 4.426 16.250 -0.2846 -1.0969 0.6616 + 175TYR CZ58099 7.253 4.396 16.401 -0.3063 0.7628 -0.4368 + 175TYR OH58100 7.184 4.299 16.326 0.5332 -0.4826 0.3920 + 175TYR HH58101 7.209 4.327 16.238 -0.6686 2.6124 0.8924 + 175TYR CD258102 7.280 4.525 16.607 -0.2093 0.0384 0.0732 + 175TYR HD258103 7.250 4.554 16.707 0.6857 -1.5251 0.8153 + 175TYR CE258104 7.206 4.430 16.529 0.6268 0.0395 -0.1225 + 175TYR HE258105 7.115 4.382 16.559 1.1764 -2.7047 -2.3925 + 175TYR C58106 7.413 4.886 16.457 -0.0563 -0.2489 0.2215 + 175TYR O58107 7.377 4.868 16.335 0.5210 -0.0247 0.4898 + 176THR N58108 7.344 4.969 16.539 -0.2934 0.5220 -0.9701 + 176THR HN58109 7.369 4.959 16.635 -1.2811 1.8637 -0.5307 + 176THR CA58110 7.239 5.061 16.508 0.2798 0.3144 -0.2124 + 176THR HA58111 7.175 4.997 16.449 -0.0314 -0.5446 1.0155 + 176THR CB58112 7.171 5.107 16.637 -0.4716 -0.0870 0.1593 + 176THR HB58113 7.234 5.182 16.690 3.0659 -0.1441 -3.4567 + 176THR OG158114 7.128 5.005 16.725 0.3003 -0.5167 -0.1699 + 176THR HG158115 7.202 4.989 16.785 -0.7371 -0.0594 1.2993 + 176THR CG258116 7.038 5.174 16.598 0.7047 0.4853 0.2120 + 176THR HG2158117 7.044 5.252 16.520 -1.2480 -1.4055 -1.9623 + 176THR HG2258118 6.976 5.219 16.678 -0.2912 0.1079 -0.3280 + 176THR HG2358119 6.974 5.094 16.555 0.1661 1.4478 -0.8208 + 176THR C58120 7.292 5.172 16.423 1.3998 -0.5498 -0.1035 + 176THR O58121 7.236 5.194 16.313 0.2888 -0.2326 -0.0228 + 177VAL N58122 7.410 5.232 16.452 -0.3699 -0.0673 -0.2356 + 177VAL HN58123 7.456 5.203 16.535 0.1659 -1.2313 -0.9113 + 177VAL CA58124 7.477 5.333 16.360 -0.7936 -0.2108 1.0924 + 177VAL HA58125 7.402 5.410 16.348 -0.7142 -0.4211 -1.0325 + 177VAL CB58126 7.608 5.390 16.408 0.3277 -0.1676 0.0837 + 177VAL HB58127 7.661 5.306 16.457 -2.2754 -1.6938 0.4590 + 177VAL CG158128 7.698 5.458 16.304 -0.0109 -0.2432 -0.2986 + 177VAL HG1158129 7.634 5.536 16.259 1.0763 0.4527 -0.6614 + 177VAL HG1258130 7.722 5.385 16.224 2.1523 0.1854 -0.0929 + 177VAL HG1358131 7.793 5.503 16.338 0.2147 -0.8138 -0.1593 + 177VAL CG258132 7.574 5.488 16.522 0.0607 -0.3971 0.6691 + 177VAL HG2158133 7.665 5.539 16.561 -0.6232 1.5566 -0.1320 + 177VAL HG2258134 7.515 5.443 16.604 -0.3695 -1.1064 -0.0171 + 177VAL HG2358135 7.512 5.574 16.488 2.5313 1.1440 -0.2576 + 177VAL C58136 7.503 5.277 16.211 0.2214 -0.8314 -0.1794 + 177VAL O58137 7.472 5.339 16.112 -0.1266 -0.7828 0.7545 + 178PHE N58138 7.555 5.154 16.191 -0.1014 -0.2847 -0.2313 + 178PHE HN58139 7.594 5.106 16.269 0.1002 -0.5307 -0.4799 + 178PHE CA58140 7.570 5.088 16.063 -0.4804 -0.0984 0.2616 + 178PHE HA58141 7.612 5.155 15.989 0.9158 -0.5308 0.6316 + 178PHE CB58142 7.648 4.957 16.067 -0.4721 -0.0795 0.5771 + 178PHE HB158143 7.668 4.924 15.963 -0.4055 -1.7139 1.0795 + 178PHE HB258144 7.592 4.874 16.115 -2.6327 2.2846 2.4032 + 178PHE CG58145 7.781 4.965 16.131 0.1749 0.5024 0.0574 + 178PHE CD158146 7.875 5.048 16.081 0.0173 0.1931 -0.4730 + 178PHE HD158147 7.842 5.123 16.011 -3.5532 0.0137 0.7979 + 178PHE CE158148 8.004 5.057 16.119 -0.3835 0.3755 -0.1794 + 178PHE HE158149 8.074 5.126 16.074 1.5061 -0.7851 0.8639 + 178PHE CZ58150 8.051 4.962 16.210 -0.3522 0.0937 -0.4356 + 178PHE HZ58151 8.154 4.957 16.242 -0.3943 -1.1048 -0.4443 + 178PHE CD258152 7.826 4.874 16.221 0.4421 -0.4983 -0.4240 + 178PHE HD258153 7.759 4.797 16.258 0.6529 -0.3347 0.3296 + 178PHE CE258154 7.960 4.862 16.260 -0.0090 -0.9917 0.2630 + 178PHE HE258155 7.996 4.793 16.335 0.1097 1.7246 2.8916 + 178PHE C58156 7.439 5.057 15.999 -0.1421 0.2414 0.6447 + 178PHE O58157 7.420 5.072 15.881 -0.1996 0.0381 0.7703 + 179SER N58158 7.333 5.010 16.070 0.0746 0.2265 -0.1494 + 179SER HN58159 7.333 4.992 16.168 -1.0680 -0.3582 -0.2302 + 179SER CA58160 7.197 5.004 16.017 0.1709 0.2202 -0.0323 + 179SER HA58161 7.211 4.959 15.920 2.1175 2.6385 -1.0007 + 179SER CB58162 7.101 4.923 16.114 -0.3444 0.6705 -0.9682 + 179SER HB158163 6.993 4.914 16.088 -0.7388 1.6523 0.2536 + 179SER HB258164 7.110 4.969 16.215 0.1313 -2.2584 0.4477 + 179SER OG58165 7.143 4.787 16.125 0.1476 -0.0001 0.0818 + 179SER HG158166 7.224 4.787 16.176 0.8510 -1.0107 -0.9931 + 179SER C58167 7.144 5.149 15.979 0.4559 0.4713 -0.1959 + 179SER O58168 7.082 5.166 15.875 -0.2549 -0.2723 -0.5302 + 180ALA N58169 7.169 5.250 16.065 0.2340 -0.1530 -0.0130 + 180ALA HN58170 7.219 5.244 16.151 0.5532 3.7407 0.2619 + 180ALA CA58171 7.134 5.395 16.050 0.3628 0.5656 0.0769 + 180ALA HA58172 7.027 5.396 16.034 0.4757 -0.1390 -0.7817 + 180ALA CB58173 7.162 5.477 16.182 0.1838 0.4006 0.6524 + 180ALA HB158174 7.270 5.474 16.206 0.5239 0.4431 -0.7912 + 180ALA HB258175 7.110 5.426 16.266 1.0438 0.4099 1.1970 + 180ALA HB358176 7.125 5.582 16.173 -2.2994 -0.2704 2.1347 + 180ALA C58177 7.191 5.461 15.927 -0.7579 -0.9777 -0.2270 + 180ALA O58178 7.127 5.531 15.850 -0.0869 -0.7313 -0.3895 + 181THR N58179 7.322 5.431 15.897 -0.2083 0.3413 0.2446 + 181THR HN58180 7.377 5.386 15.968 -0.5968 0.0978 0.3965 + 181THR CA58181 7.383 5.479 15.774 -0.0430 -0.2070 -0.1057 + 181THR HA58182 7.365 5.585 15.769 -0.7290 -0.3780 -2.2182 + 181THR CB58183 7.535 5.451 15.761 0.1489 0.8150 -1.2273 + 181THR HB58184 7.576 5.462 15.659 0.2389 -0.0973 -1.3007 + 181THR OG158185 7.559 5.320 15.812 -0.6383 0.0154 -0.4238 + 181THR HG158186 7.474 5.276 15.808 0.3596 -2.8042 3.6260 + 181THR CG258187 7.616 5.527 15.862 0.0828 -0.3130 -0.4457 + 181THR HG2158188 7.611 5.638 15.852 -0.4909 -0.2483 0.4412 + 181THR HG2258189 7.722 5.496 15.867 0.3652 0.6398 -0.1984 + 181THR HG2358190 7.579 5.518 15.967 0.3076 -0.2037 -0.3550 + 181THR C58191 7.317 5.433 15.648 0.0241 0.1477 -0.5197 + 181THR O58192 7.300 5.312 15.623 -0.4339 0.0063 0.7589 + 182ASP N58193 7.272 5.526 15.568 0.4423 0.0892 0.3971 + 182ASP HN58194 7.272 5.622 15.595 1.2598 0.6302 -1.3423 + 182ASP CA58195 7.213 5.498 15.438 0.3646 0.2866 -0.0257 + 182ASP HA58196 7.133 5.430 15.464 2.0423 -1.2736 1.3113 + 182ASP CB58197 7.155 5.632 15.380 -0.0689 0.1790 -0.2503 + 182ASP HB158198 7.232 5.710 15.359 -1.2865 1.5010 0.1164 + 182ASP HB258199 7.097 5.678 15.462 -0.7382 0.3302 -0.7978 + 182ASP CG58200 7.066 5.616 15.258 -0.8131 0.1091 0.0333 + 182ASP OD158201 7.110 5.649 15.143 0.1420 0.3940 -0.0220 + 182ASP OD258202 6.958 5.556 15.270 -0.4792 0.1832 -0.4006 + 182ASP C58203 7.318 5.431 15.338 0.2047 -0.4656 1.4526 + 182ASP O58204 7.432 5.475 15.338 0.1253 0.5891 -0.4385 + 183PRO N58205 7.280 5.342 15.242 -1.1532 0.5097 0.8361 + 183PRO CD58206 7.149 5.281 15.225 -0.2154 -0.3598 0.1847 + 183PRO HD158207 7.089 5.333 15.148 0.2617 -0.7072 -0.4375 + 183PRO HD258208 7.094 5.269 15.321 -1.4046 -2.0577 -0.6497 + 183PRO CA58209 7.368 5.284 15.149 -0.0678 0.1701 0.0443 + 183PRO HA58210 7.452 5.243 15.204 -0.4459 0.8395 1.1634 + 183PRO CB58211 7.302 5.166 15.084 0.0641 0.1438 -0.1973 + 183PRO HB158212 7.364 5.073 15.082 -1.5006 -0.9664 0.8768 + 183PRO HB258213 7.264 5.186 14.981 0.8514 1.9081 -0.1792 + 183PRO CG58214 7.182 5.145 15.175 -0.6058 0.5493 -0.5456 + 183PRO HG158215 7.102 5.087 15.126 -0.1484 -0.5735 0.0065 + 183PRO HG258216 7.203 5.086 15.267 -1.6691 -0.9987 -1.2648 + 183PRO C58217 7.425 5.380 15.054 -0.2408 -0.1901 -0.5365 + 183PRO O58218 7.537 5.356 15.005 -0.0638 -0.4825 -0.3992 + 184LYS N58219 7.350 5.484 15.013 0.0295 -0.6000 -0.1475 + 184LYS HN58220 7.267 5.505 15.063 0.8049 0.9997 0.5570 + 184LYS CA58221 7.378 5.566 14.895 0.1465 0.0775 -0.2274 + 184LYS HA58222 7.464 5.535 14.837 -0.3049 0.6686 -1.2524 + 184LYS CB58223 7.249 5.549 14.793 0.3695 -0.1256 0.1268 + 184LYS HB158224 7.257 5.617 14.706 -5.1410 -0.6538 -1.1797 + 184LYS HB258225 7.161 5.587 14.850 0.1629 0.4964 -0.6074 + 184LYS CG58226 7.212 5.407 14.741 -0.0666 0.3606 0.0071 + 184LYS HG158227 7.118 5.404 14.682 -0.0210 -0.9607 -0.0462 + 184LYS HG258228 7.184 5.338 14.824 1.0877 -1.8322 -1.3033 + 184LYS CD58229 7.329 5.358 14.652 0.4048 0.1006 0.0520 + 184LYS HD158230 7.416 5.357 14.721 -1.6865 0.5454 2.8852 + 184LYS HD258231 7.339 5.426 14.565 -0.0827 0.5451 0.3344 + 184LYS CE58232 7.316 5.217 14.605 0.2603 -0.1110 -0.4745 + 184LYS HE158233 7.222 5.197 14.548 -0.8319 -0.4319 1.3655 + 184LYS HE258234 7.307 5.147 14.690 0.1626 -1.8123 -1.8261 + 184LYS NZ58235 7.432 5.176 14.528 -0.3217 -0.2760 -0.4233 + 184LYS HZ158236 7.511 5.228 14.570 -1.1306 1.2785 -0.7603 + 184LYS HZ258237 7.418 5.213 14.432 -3.5457 0.8285 0.3385 + 184LYS HZ358238 7.457 5.075 14.533 -0.3472 -0.3566 -1.6883 + 184LYS C58239 7.401 5.709 14.934 0.2829 -0.7105 -0.3858 + 184LYS O58240 7.507 5.769 14.905 0.9344 -0.2586 0.3188 + 185ARG N58241 7.304 5.777 15.002 0.8089 -0.3557 0.3017 + 185ARG HN58242 7.226 5.727 15.037 1.1201 -0.0686 1.4611 + 185ARG CA58243 7.302 5.923 15.018 0.1677 -0.2192 -0.0465 + 185ARG HA58244 7.324 5.962 14.920 1.1612 -1.2304 -0.2316 + 185ARG CB58245 7.167 5.986 15.058 0.7818 0.3682 -0.2737 + 185ARG HB158246 7.175 6.096 15.076 0.1212 0.2120 1.0778 + 185ARG HB258247 7.135 5.941 15.155 2.7598 0.0080 0.2545 + 185ARG CG58248 7.072 5.956 14.942 -1.0113 -0.3583 -0.2884 + 185ARG HG158249 7.091 5.855 14.899 0.6516 -0.0269 -0.4056 + 185ARG HG258250 7.097 6.027 14.861 -0.1417 -1.5985 -1.1514 + 185ARG CD58251 6.924 5.955 14.966 -0.3042 0.6634 0.1718 + 185ARG HD158252 6.875 5.958 14.867 -1.1814 -3.0389 0.3698 + 185ARG HD258253 6.898 6.044 15.028 3.6092 0.4439 2.4187 + 185ARG NE58254 6.883 5.831 15.049 -0.3026 -0.2649 0.7863 + 185ARG HE58255 6.950 5.773 15.095 0.5986 0.4162 0.3705 + 185ARG CZ58256 6.764 5.799 15.080 0.2065 0.2971 -0.0497 + 185ARG NH158257 6.656 5.867 15.045 0.1412 0.5166 -0.0496 + 185ARG HH1158258 6.661 5.942 14.978 0.7678 1.2947 0.8585 + 185ARG HH1258259 6.567 5.827 15.067 0.5103 -0.2546 0.0639 + 185ARG NH258260 6.750 5.700 15.165 -0.3233 -0.9311 0.5215 + 185ARG HH2158261 6.658 5.663 15.180 -0.9027 1.0962 2.5123 + 185ARG HH2258262 6.833 5.651 15.191 0.2438 -0.1538 0.1735 + 185ARG C58263 7.412 5.980 15.116 -0.1563 -0.2254 0.0765 + 185ARG O58264 7.431 5.923 15.223 0.2761 -0.0485 0.1196 + 186SER N58265 7.480 6.093 15.077 0.3896 -0.7798 -0.1290 + 186SER HN58266 7.448 6.155 15.005 -0.3182 -1.1324 -0.1298 + 186SER CA58267 7.597 6.143 15.154 -0.5979 -0.6167 0.0981 + 186SER HA58268 7.600 6.100 15.253 -0.5300 -0.1772 0.2869 + 186SER CB58269 7.726 6.119 15.067 0.3059 -0.4885 -0.4375 + 186SER HB158270 7.825 6.127 15.116 0.1459 0.9272 -0.3077 + 186SER HB258271 7.724 6.190 14.982 1.6581 2.9129 2.1190 + 186SER OG58272 7.725 5.981 15.031 0.0328 0.7178 0.5089 + 186SER HG158273 7.637 5.943 15.022 0.9058 -1.0780 -1.6562 + 186SER C58274 7.584 6.285 15.182 0.1401 -0.2266 -0.0725 + 186SER O58275 7.500 6.351 15.121 -0.5732 -0.3062 0.8937 + 187ALA N58276 7.664 6.336 15.278 0.0814 0.2545 0.5941 + 187ALA HN58277 7.719 6.274 15.333 -0.6530 -1.9055 -0.9698 + 187ALA CA58278 7.689 6.472 15.310 0.3300 0.1347 0.1107 + 187ALA HA58279 7.595 6.502 15.354 0.3839 -2.2259 2.1035 + 187ALA CB58280 7.780 6.487 15.439 0.1044 0.5426 1.0341 + 187ALA HB158281 7.744 6.415 15.516 2.8900 -2.1442 0.0251 + 187ALA HB258282 7.782 6.594 15.469 0.0731 0.8482 -0.0221 + 187ALA HB358283 7.888 6.458 15.436 0.0836 0.5261 -2.0509 + 187ALA C58284 7.733 6.569 15.196 -0.1935 0.5831 -0.2034 + 187ALA O58285 7.790 6.524 15.095 -0.3213 0.2857 0.0574 + 188ARG N58286 7.719 6.701 15.210 -0.0396 0.0402 0.1320 + 188ARG HN58287 7.673 6.740 15.290 -1.1798 -0.3715 -0.3094 + 188ARG CA58288 7.773 6.792 15.103 -0.1880 -0.0869 -0.7380 + 188ARG HA58289 7.733 6.759 15.008 -1.2455 0.9403 -0.6629 + 188ARG CB58290 7.724 6.941 15.122 -0.0635 0.2965 0.3984 + 188ARG HB158291 7.756 6.965 15.226 -1.4583 1.1986 0.6489 + 188ARG HB258292 7.613 6.932 15.116 0.0316 -0.3941 -0.5247 + 188ARG CG58293 7.780 7.041 15.018 0.1000 -0.2298 -0.2441 + 188ARG HG158294 7.744 7.020 14.915 1.8774 2.5895 -1.5900 + 188ARG HG258295 7.890 7.037 15.003 0.1731 1.8989 -0.7049 + 188ARG CD58296 7.729 7.184 15.056 0.2257 0.3369 0.3617 + 188ARG HD158297 7.620 7.190 15.079 0.1527 0.8171 -0.0892 + 188ARG HD258298 7.749 7.255 14.973 -0.6515 0.8106 0.5383 + 188ARG NE58299 7.814 7.241 15.171 1.2135 0.6800 0.4128 + 188ARG HE58300 7.911 7.219 15.176 1.4524 1.0416 -1.7307 + 188ARG CZ58301 7.768 7.347 15.236 0.5572 0.1562 -0.3627 + 188ARG NH158302 7.648 7.392 15.230 0.2563 0.1214 0.3077 + 188ARG HH1158303 7.590 7.358 15.157 1.2312 -2.3837 0.6099 + 188ARG HH1258304 7.619 7.466 15.291 0.5652 0.2094 0.3510 + 188ARG NH258305 7.858 7.402 15.320 -0.3301 -0.0096 -0.2702 + 188ARG HH2158306 7.951 7.365 15.320 -0.6754 -0.9137 -0.1819 + 188ARG HH2258307 7.823 7.467 15.388 -2.3077 -0.1094 -1.1243 + 188ARG C58308 7.922 6.795 15.080 0.0495 -0.2338 0.7722 + 188ARG O58309 8.005 6.806 15.171 1.0880 -0.5629 0.2645 + 189ASP N58310 7.960 6.788 14.948 0.5314 -0.2964 -0.0948 + 189ASP HN58311 7.888 6.790 14.880 0.6144 1.3279 -0.1744 + 189ASP CA58312 8.096 6.781 14.886 -0.4332 0.1360 -0.7487 + 189ASP HA58313 8.077 6.776 14.779 -2.3499 0.4682 -0.4540 + 189ASP CB58314 8.172 6.917 14.922 -0.4602 0.1133 -0.0875 + 189ASP HB158315 8.281 6.899 14.919 -0.6673 -1.3878 0.3941 + 189ASP HB258316 8.151 6.949 15.026 -0.4526 -0.0781 -0.0279 + 189ASP CG58317 8.128 7.026 14.834 -0.0929 -0.3479 -0.2106 + 189ASP OD158318 8.120 7.009 14.706 0.4658 0.3005 -0.5661 + 189ASP OD258319 8.122 7.144 14.881 0.5443 -0.2261 -0.3883 + 189ASP C58320 8.174 6.649 14.923 -1.4705 0.1936 0.2209 + 189ASP O58321 8.293 6.639 14.904 -0.4196 -0.6223 -0.1412 + 190SER N58322 8.115 6.556 14.991 1.0488 0.1859 0.3834 + 190SER HN58323 8.021 6.563 15.023 1.0424 4.3589 -0.1014 + 190SER CA58324 8.184 6.440 15.041 -0.4520 0.1463 0.2899 + 190SER HA58325 8.254 6.407 14.966 -0.2085 -0.0174 0.5840 + 190SER CB58326 8.282 6.474 15.159 0.6354 0.6234 -0.8539 + 190SER HB158327 8.359 6.542 15.118 0.1083 2.2063 0.6656 + 190SER HB258328 8.328 6.380 15.196 0.1844 0.1144 -1.5538 + 190SER OG58329 8.213 6.550 15.256 0.3491 -0.1912 -0.5564 + 190SER HG158330 8.180 6.627 15.208 1.3862 0.1405 -0.7662 + 190SER C58331 8.106 6.319 15.070 -0.3998 -0.7314 -0.4233 + 190SER O58332 7.982 6.313 15.060 -0.0111 -0.0474 0.4054 + 191HSD N58333 8.173 6.208 15.095 0.0649 -0.8217 -0.3114 + 191HSD HN58334 8.269 6.196 15.118 0.3882 0.6294 -0.7701 + 191HSD CA58335 8.108 6.080 15.067 -0.0877 0.1228 0.2125 + 191HSD HA58336 8.015 6.102 15.018 -0.6275 2.9472 2.2289 + 191HSD CB58337 8.204 5.999 14.977 -0.0700 0.2351 -0.3683 + 191HSD HB158338 8.156 5.898 14.973 0.7837 -0.2214 0.3796 + 191HSD HB258339 8.291 5.967 15.038 0.0859 0.5958 -0.4027 + 191HSD ND158340 8.148 6.081 14.743 -0.1580 -0.4983 0.4409 + 191HSD HD158341 8.049 6.074 14.753 -0.1197 -1.7534 0.1389 + 191HSD CG58342 8.237 6.064 14.847 0.7772 -0.3601 0.3328 + 191HSD CE158343 8.221 6.145 14.643 0.0623 -0.1452 -0.0224 + 191HSD HE158344 8.175 6.193 14.557 -0.1482 -0.6160 -0.1703 + 191HSD NE258345 8.348 6.164 14.680 0.2459 -0.5605 0.4559 + 191HSD CD258346 8.354 6.117 14.807 0.5711 1.0558 0.6178 + 191HSD HD258347 8.444 6.122 14.867 0.5496 1.3641 0.6222 + 191HSD C58348 8.073 6.014 15.195 0.4152 0.6815 0.1476 + 191HSD O58349 8.060 5.891 15.206 -0.1140 0.3930 -0.4107 + 192ILE N58350 8.048 6.097 15.304 -0.4311 0.9856 -0.1891 + 192ILE HN58351 8.038 6.194 15.285 -0.5800 0.9179 -0.4565 + 192ILE CA58352 8.028 6.046 15.442 0.4790 0.7554 0.7625 + 192ILE HA58353 8.075 5.949 15.454 -1.1130 -0.3867 -1.6107 + 192ILE CB58354 8.059 6.140 15.559 -0.0451 -0.1477 0.2447 + 192ILE HB58355 7.980 6.217 15.553 -0.6790 -0.8250 -0.3463 + 192ILE CG258356 8.034 6.070 15.691 -0.3657 -0.0974 -0.6846 + 192ILE HG2158357 7.925 6.057 15.707 -0.6865 1.1110 -1.7313 + 192ILE HG2258358 8.064 6.131 15.778 1.1226 1.1723 -2.0167 + 192ILE HG2358359 8.093 5.976 15.692 0.5526 0.4749 -0.2540 + 192ILE CG158360 8.198 6.202 15.544 0.6425 -0.0602 -0.0630 + 192ILE HG1158361 8.229 6.248 15.641 -0.5602 1.0759 -0.1833 + 192ILE HG1258362 8.197 6.291 15.477 -2.1039 0.3061 0.3663 + 192ILE CD58363 8.304 6.101 15.517 0.0782 0.3440 -0.2752 + 192ILE HD158364 8.356 6.088 15.614 -0.7527 0.0970 0.1422 + 192ILE HD258365 8.379 6.135 15.442 -2.7792 0.6041 -3.2320 + 192ILE HD358366 8.256 6.003 15.498 2.9376 -1.5603 1.4638 + 192ILE C58367 7.873 6.008 15.451 -0.0103 0.6997 0.1868 + 192ILE O58368 7.794 6.091 15.411 -0.0230 -0.2899 0.4066 + 193PRO N58369 7.826 5.883 15.484 -0.1659 -0.1749 -0.2712 + 193PRO CD58370 7.907 5.768 15.530 0.1373 -0.5361 0.1318 + 193PRO HD158371 7.917 5.775 15.641 -0.7067 0.0490 0.1855 + 193PRO HD258372 8.005 5.759 15.478 1.4747 0.0084 2.4287 + 193PRO CA58373 7.684 5.841 15.465 -0.8081 0.4570 0.0395 + 193PRO HA58374 7.657 5.862 15.363 0.2088 -2.9014 -1.0447 + 193PRO CB58375 7.680 5.695 15.503 -0.4730 0.9852 -0.4086 + 193PRO HB158376 7.617 5.635 15.434 0.3466 -0.8702 0.3940 + 193PRO HB258377 7.640 5.677 15.605 1.0884 1.1904 0.2687 + 193PRO CG58378 7.825 5.649 15.490 -0.7035 -0.3851 -0.1837 + 193PRO HG158379 7.854 5.553 15.537 0.1682 -1.0169 -1.9116 + 193PRO HG258380 7.853 5.626 15.385 0.7190 -0.6940 0.2437 + 193PRO C58381 7.592 5.918 15.551 -0.4158 1.0073 0.4200 + 193PRO O58382 7.625 5.944 15.667 0.2768 -0.7725 -0.3507 + 194VAL N58383 7.468 5.940 15.504 -0.1406 0.1771 -0.5731 + 194VAL HN58384 7.435 5.917 15.413 1.0590 0.1550 -1.0199 + 194VAL CA58385 7.370 6.015 15.587 -0.5176 -0.6055 -0.9841 + 194VAL HA58386 7.431 6.078 15.650 -0.5318 -2.0467 0.5724 + 194VAL CB58387 7.266 6.102 15.513 -0.8384 -0.2900 1.0754 + 194VAL HB58388 7.233 6.040 15.427 0.3682 1.9384 -1.1155 + 194VAL CG158389 7.144 6.136 15.605 0.2582 -0.8491 0.0203 + 194VAL HG1158390 7.172 6.176 15.705 1.0100 -0.2660 -0.4059 + 194VAL HG1258391 7.078 6.050 15.625 -0.0395 -0.5282 0.4340 + 194VAL HG1358392 7.081 6.208 15.549 1.3389 -0.6986 -1.0458 + 194VAL CG258393 7.335 6.228 15.453 0.9518 0.3275 -0.6174 + 194VAL HG2158394 7.248 6.294 15.434 0.5790 -0.3816 -1.4853 + 194VAL HG2258395 7.397 6.198 15.365 0.4902 0.5302 -1.0157 + 194VAL HG2358396 7.390 6.283 15.532 0.3853 0.5821 -0.4015 + 194VAL C58397 7.306 5.921 15.692 0.7761 -0.0057 0.2531 + 194VAL O58398 7.245 5.816 15.663 -0.5393 -0.2900 -0.6785 + 195LEU N58399 7.321 5.942 15.826 0.4274 -0.1263 0.2884 + 195LEU HN58400 7.379 6.019 15.852 0.0843 0.2661 -0.0983 + 195LEU CA58401 7.269 5.873 15.930 -0.1179 -0.2619 -0.4825 + 195LEU HA58402 7.287 5.768 15.912 0.1316 -0.1949 -0.6304 + 195LEU CB58403 7.326 5.916 16.068 -0.7762 0.3024 -0.4122 + 195LEU HB158404 7.261 5.881 16.151 -0.2278 -0.2598 -0.2055 + 195LEU HB258405 7.312 6.026 16.064 -0.9401 0.2471 -2.0901 + 195LEU CG58406 7.476 5.885 16.081 -0.2681 -0.1736 0.0165 + 195LEU HG58407 7.528 5.909 15.986 -2.2066 -2.3352 -1.7047 + 195LEU CD158408 7.531 5.967 16.192 0.6462 0.4580 0.1074 + 195LEU HD1158409 7.528 6.076 16.174 0.2790 0.3374 -0.6253 + 195LEU HD1258410 7.639 5.941 16.195 0.5696 0.0130 -0.6600 + 195LEU HD1358411 7.481 5.938 16.287 -2.5787 1.0112 -1.3026 + 195LEU CD258412 7.516 5.739 16.114 0.0504 -0.5219 -0.2359 + 195LEU HD2158413 7.625 5.716 16.105 -0.3528 -2.3144 -1.0203 + 195LEU HD2258414 7.472 5.656 16.056 -0.2725 -1.1200 0.8269 + 195LEU HD2358415 7.486 5.718 16.219 -1.4997 -1.9190 -0.9059 + 195LEU C58416 7.115 5.887 15.925 0.7504 -0.6106 0.3077 + 195LEU O58417 7.065 5.999 15.908 -0.0603 -0.6539 -0.0614 + 196ALA N58418 7.036 5.784 15.955 -0.3509 0.0997 -0.5713 + 196ALA HN58419 7.059 5.687 15.956 -0.5510 0.0441 0.8609 + 196ALA CA58420 6.895 5.801 16.003 0.1720 -0.0476 0.1379 + 196ALA HA58421 6.846 5.871 15.938 -0.3511 -1.4743 -1.0441 + 196ALA CB58422 6.816 5.670 15.995 -0.3113 0.2732 1.3997 + 196ALA HB158423 6.859 5.584 16.051 0.4995 0.6377 1.3531 + 196ALA HB258424 6.797 5.636 15.892 -0.4576 -0.7443 1.7587 + 196ALA HB358425 6.712 5.679 16.032 -1.1240 -0.8841 -0.4977 + 196ALA C58426 6.884 5.836 16.152 0.5435 -0.0261 -0.6663 + 196ALA O58427 6.910 5.751 16.245 0.0475 -0.0128 -0.1140 + 197PRO N58428 6.851 5.954 16.202 0.4487 -0.3871 0.0463 + 197PRO CD58429 6.801 6.065 16.117 -0.3010 0.0920 0.2936 + 197PRO HD158430 6.716 6.024 16.058 -0.8544 -0.2408 1.3064 + 197PRO HD258431 6.873 6.100 16.040 -2.8205 0.9813 -1.8293 + 197PRO CA58432 6.886 5.997 16.333 0.1704 -0.0838 -0.0079 + 197PRO HA58433 6.989 5.970 16.351 0.4505 0.4308 -0.8150 + 197PRO CB58434 6.884 6.150 16.313 -0.9572 -0.2660 0.0777 + 197PRO HB158435 6.977 6.191 16.268 -1.2010 2.3810 1.7357 + 197PRO HB258436 6.865 6.200 16.411 0.4559 2.2112 -0.8075 + 197PRO CG58437 6.763 6.172 16.219 -0.4366 -0.5644 0.0022 + 197PRO HG158438 6.668 6.148 16.272 0.7239 -1.7312 1.6525 + 197PRO HG258439 6.746 6.275 16.181 -2.5992 -0.8889 -0.0185 + 197PRO C58440 6.798 5.948 16.448 -0.2988 -0.3894 -0.5030 + 197PRO O58441 6.836 5.955 16.567 -0.2339 -0.1435 0.3653 + 198LEU N58442 6.671 5.908 16.425 -0.0025 -0.0763 0.2620 + 198LEU HN58443 6.627 5.921 16.336 -3.3714 2.2642 2.0845 + 198LEU CA58444 6.576 5.860 16.517 0.2165 -0.2240 0.0145 + 198LEU HA58445 6.575 5.937 16.593 1.6305 -0.8878 0.7503 + 198LEU CB58446 6.432 5.873 16.458 0.4420 0.4332 -0.0533 + 198LEU HB158447 6.429 5.806 16.369 -0.8424 0.7449 -0.2729 + 198LEU HB258448 6.414 5.977 16.424 0.2609 1.1515 2.0892 + 198LEU CG58449 6.314 5.827 16.552 0.3463 0.7214 -0.5015 + 198LEU HG58450 6.345 5.734 16.604 -0.4192 -1.0477 -3.0354 + 198LEU CD158451 6.277 5.931 16.662 -0.1632 -0.0757 0.0436 + 198LEU HD1158452 6.196 5.894 16.728 0.2571 -1.3385 -0.1139 + 198LEU HD1258453 6.247 6.026 16.614 0.6498 -0.7664 -1.9139 + 198LEU HD1358454 6.370 5.949 16.721 1.2096 0.2784 -2.1235 + 198LEU CD258455 6.180 5.795 16.471 -0.5737 0.0951 -0.0008 + 198LEU HD2158456 6.199 5.702 16.414 1.8016 0.2965 0.3882 + 198LEU HD2258457 6.151 5.874 16.398 -0.8534 -0.4756 -0.5160 + 198LEU HD2358458 6.096 5.785 16.543 0.3216 -2.6634 0.7867 + 198LEU C58459 6.606 5.722 16.586 0.0452 0.3999 -0.3295 + 198LEU O58460 6.586 5.705 16.705 0.1966 -0.4222 -0.6925 + 199PRO N58461 6.655 5.620 16.507 0.2120 0.2753 -0.1566 + 199PRO CD58462 6.624 5.605 16.365 -0.2079 0.2760 -0.2533 + 199PRO HD158463 6.693 5.658 16.295 1.2194 0.7842 1.4672 + 199PRO HD258464 6.517 5.632 16.352 0.1898 1.9232 -0.3832 + 199PRO CA58465 6.702 5.497 16.572 0.2297 -0.0183 -0.0242 + 199PRO HA58466 6.624 5.451 16.631 -0.1172 1.4087 0.6854 + 199PRO CB58467 6.746 5.412 16.447 0.1805 0.3087 -0.2324 + 199PRO HB158468 6.721 5.305 16.463 -0.5011 0.4537 -0.2671 + 199PRO HB258469 6.850 5.426 16.411 0.3647 0.2836 0.2895 + 199PRO CG58470 6.646 5.452 16.334 0.3332 0.0096 -0.4485 + 199PRO HG158471 6.680 5.430 16.230 2.3027 -0.0590 0.1636 + 199PRO HG258472 6.550 5.400 16.351 -0.7641 1.8916 -0.5503 + 199PRO C58473 6.818 5.515 16.668 -0.6971 -0.2621 0.3578 + 199PRO O58474 6.816 5.453 16.775 0.6526 0.4643 0.1668 + 200ILE N58475 6.926 5.593 16.632 0.0207 -0.3761 -0.4954 + 200ILE HN58476 6.918 5.653 16.553 -2.1019 -0.5984 -0.5042 + 200ILE CA58477 7.036 5.604 16.720 0.6577 0.0142 -1.0316 + 200ILE HA58478 7.064 5.507 16.758 -1.9270 0.0412 1.3506 + 200ILE CB58479 7.166 5.647 16.651 -0.1499 -0.2379 0.3597 + 200ILE HB58480 7.248 5.680 16.718 0.2928 1.3126 -0.8929 + 200ILE CG258481 7.221 5.528 16.575 -0.3144 0.1960 0.1153 + 200ILE HG2158482 7.139 5.475 16.522 -0.4975 1.6748 -1.1543 + 200ILE HG2258483 7.270 5.454 16.643 0.8336 1.9580 1.2842 + 200ILE HG2358484 7.303 5.557 16.506 -2.1009 -1.2779 -2.8149 + 200ILE CG158485 7.155 5.770 16.558 0.2812 0.2141 -0.1975 + 200ILE HG1158486 7.087 5.848 16.601 -0.1017 -0.2801 0.1108 + 200ILE HG1258487 7.103 5.742 16.464 0.3859 0.0019 -0.1931 + 200ILE CD58488 7.289 5.830 16.529 -0.9877 0.4106 -0.0667 + 200ILE HD158489 7.323 5.892 16.615 -2.0028 1.3494 -0.3280 + 200ILE HD258490 7.294 5.886 16.434 0.0434 -3.3821 -2.4598 + 200ILE HD358491 7.367 5.754 16.506 -1.4637 0.1993 -1.0464 + 200ILE C58492 7.013 5.680 16.846 0.0667 0.1545 -0.0921 + 200ILE O58493 7.053 5.630 16.952 -0.3635 -0.1419 0.4824 + 201GLY N58494 6.933 5.787 16.844 -1.0172 0.8018 0.4751 + 201GLY HN58495 6.904 5.823 16.756 0.1855 -1.3677 -0.9171 + 201GLY CA58496 6.885 5.849 16.968 -0.7868 0.4451 0.3430 + 201GLY HA158497 6.827 5.935 16.939 -0.6048 -0.4111 -2.9708 + 201GLY HA258498 6.972 5.882 17.024 1.2566 -0.6301 -2.0064 + 201GLY C58499 6.806 5.766 17.059 0.0728 0.6310 -0.7528 + 201GLY O58500 6.837 5.764 17.182 -0.4758 -0.5186 0.3187 + 202PHE N58501 6.711 5.689 17.002 0.2583 -0.6105 0.9447 + 202PHE HN58502 6.695 5.707 16.905 2.0221 1.7202 1.0118 + 202PHE CA58503 6.644 5.578 17.063 0.1133 0.1352 -0.5838 + 202PHE HA58504 6.598 5.624 17.150 0.7974 -0.8164 0.2982 + 202PHE CB58505 6.526 5.513 16.973 0.1686 0.2400 -0.4334 + 202PHE HB158506 6.509 5.403 16.984 2.4162 -0.0450 0.8049 + 202PHE HB258507 6.551 5.529 16.866 1.6699 -0.8134 -0.2726 + 202PHE CG58508 6.404 5.596 17.001 0.1309 -0.2255 0.0406 + 202PHE CD158509 6.390 5.736 16.976 -0.3980 1.3881 0.2038 + 202PHE HD158510 6.465 5.799 16.930 -0.4240 0.3899 -1.2691 + 202PHE CE158511 6.267 5.799 16.994 0.3991 -0.3660 0.7361 + 202PHE HE158512 6.259 5.903 16.965 -0.4997 -0.3672 0.9580 + 202PHE CZ58513 6.163 5.734 17.050 -0.9151 -0.9592 0.2802 + 202PHE HZ58514 6.072 5.791 17.054 -1.2418 -1.4810 0.3887 + 202PHE CD258515 6.290 5.525 17.050 0.7149 -0.0919 -0.0086 + 202PHE HD258516 6.293 5.418 17.060 3.2570 -0.0411 0.3168 + 202PHE CE258517 6.166 5.598 17.070 -0.5599 -0.7487 0.0618 + 202PHE HE258518 6.078 5.551 17.113 -1.5597 0.8303 -0.1705 + 202PHE C58519 6.730 5.476 17.137 -0.2548 -0.1104 0.3846 + 202PHE O58520 6.724 5.453 17.257 0.1563 0.0318 -0.5143 + 203ALA N58521 6.829 5.428 17.058 0.4451 0.0118 0.0376 + 203ALA HN58522 6.828 5.446 16.960 1.0822 1.3247 0.2449 + 203ALA CA58523 6.935 5.342 17.109 -0.9135 0.3964 -0.7566 + 203ALA HA58524 6.885 5.255 17.149 -0.4808 0.6953 0.4607 + 203ALA CB58525 7.036 5.297 16.995 0.5096 -0.3869 -0.2583 + 203ALA HB158526 7.101 5.211 17.022 2.7140 1.1487 -0.4131 + 203ALA HB258527 7.097 5.383 16.960 1.3765 -1.2226 -0.8831 + 203ALA HB358528 6.967 5.267 16.913 -0.9042 0.1760 0.6887 + 203ALA C58529 7.015 5.403 17.230 -0.3045 -0.2721 0.3754 + 203ALA O58530 7.041 5.334 17.324 -0.2727 -0.3665 0.4979 + 204VAL N58531 7.053 5.532 17.229 0.1021 -0.0232 0.1341 + 204VAL HN58532 7.039 5.589 17.149 0.8622 0.6001 0.4316 + 204VAL CA58533 7.121 5.594 17.337 -0.1917 -0.3019 -0.2298 + 204VAL HA58534 7.203 5.529 17.364 -0.3803 -0.0291 1.0397 + 204VAL CB58535 7.182 5.730 17.297 0.1708 -0.5960 -0.3987 + 204VAL HB58536 7.091 5.786 17.266 1.4404 2.3954 0.9369 + 204VAL CG158537 7.231 5.809 17.425 1.0241 -0.3900 0.3272 + 204VAL HG1158538 7.300 5.746 17.485 0.8902 -3.5166 -2.5168 + 204VAL HG1258539 7.146 5.830 17.493 -0.3348 -1.1106 -1.0967 + 204VAL HG1358540 7.284 5.904 17.403 -0.7202 0.8345 1.2107 + 204VAL CG258541 7.304 5.698 17.199 0.6036 -0.2361 0.0209 + 204VAL HG2158542 7.261 5.643 17.112 1.4657 -0.0912 -0.5051 + 204VAL HG2258543 7.379 5.637 17.252 -0.5299 1.0024 3.2880 + 204VAL HG2358544 7.347 5.795 17.165 0.9215 -0.1464 0.6713 + 204VAL C58545 7.033 5.598 17.463 -0.2883 0.6952 0.2855 + 204VAL O58546 7.081 5.559 17.569 0.2492 0.1152 -0.2208 + 205PHE N58547 6.908 5.640 17.454 -0.0371 0.0356 0.4260 + 205PHE HN58548 6.879 5.670 17.363 1.2233 -1.7547 -0.6291 + 205PHE CA58549 6.814 5.630 17.568 -0.0883 -0.5826 -0.2745 + 205PHE HA58550 6.853 5.684 17.653 -0.9065 1.9823 -1.4116 + 205PHE CB58551 6.674 5.708 17.533 0.7487 -0.1948 0.1818 + 205PHE HB158552 6.653 5.684 17.427 0.2975 0.6576 0.0743 + 205PHE HB258553 6.686 5.818 17.522 -0.7080 -0.1588 -1.5184 + 205PHE CG58554 6.538 5.678 17.607 -0.2494 0.0586 0.3381 + 205PHE CD158555 6.541 5.680 17.745 -0.2755 0.9726 -0.3183 + 205PHE HD158556 6.633 5.691 17.799 -0.4741 -0.3573 0.3444 + 205PHE CE158557 6.420 5.674 17.817 0.5387 -0.8197 0.2727 + 205PHE HE158558 6.413 5.680 17.925 1.8997 -0.6729 0.3740 + 205PHE CZ58559 6.302 5.667 17.747 0.1710 -0.5851 0.7856 + 205PHE HZ58560 6.204 5.660 17.793 -0.5116 1.9712 -0.1322 + 205PHE CD258561 6.417 5.671 17.540 -0.3650 0.1477 0.3160 + 205PHE HD258562 6.411 5.680 17.432 -2.8039 0.3338 0.4101 + 205PHE CE258563 6.297 5.667 17.601 -0.5206 -0.1039 -0.7629 + 205PHE HE258564 6.203 5.664 17.549 0.3501 -1.3195 -2.3388 + 205PHE C58565 6.791 5.486 17.619 0.1834 -0.0922 -0.6783 + 205PHE O58566 6.785 5.459 17.740 0.0675 0.0739 0.0467 + 206MET N58567 6.778 5.389 17.526 -0.3790 -0.2355 0.3533 + 206MET HN58568 6.781 5.409 17.429 0.0189 -1.1205 0.1760 + 206MET CA58569 6.754 5.254 17.566 -0.0164 -0.2745 0.7415 + 206MET HA58570 6.673 5.252 17.638 -0.6257 1.4452 0.1411 + 206MET CB58571 6.711 5.171 17.435 -0.1365 -1.0929 -0.8677 + 206MET HB158572 6.732 5.065 17.461 -0.7161 -0.8577 0.6437 + 206MET HB258573 6.783 5.197 17.354 1.5165 -0.6551 0.6999 + 206MET CG58574 6.568 5.186 17.390 -0.2466 -0.6991 0.0705 + 206MET HG158575 6.556 5.100 17.321 2.1382 -2.6289 1.8825 + 206MET HG258576 6.554 5.284 17.339 0.7312 -0.0650 0.9792 + 206MET SD58577 6.449 5.154 17.531 0.3084 0.0964 -0.1455 + 206MET CE58578 6.411 5.330 17.553 -0.3936 0.0190 0.2561 + 206MET HE158579 6.307 5.348 17.588 -0.2685 -3.9906 3.4167 + 206MET HE258580 6.417 5.386 17.457 -0.5258 -1.0629 -0.3880 + 206MET HE358581 6.488 5.380 17.616 -1.4506 0.8128 0.9555 + 206MET C58582 6.870 5.183 17.639 -0.2321 -0.2630 0.6245 + 206MET O58583 6.851 5.113 17.732 0.2529 0.5296 -0.1588 + 207VAL N58584 6.998 5.202 17.590 -0.0546 0.0679 -0.2295 + 207VAL HN58585 7.016 5.265 17.515 1.9657 -1.9976 -1.5826 + 207VAL CA58586 7.121 5.162 17.663 -0.3333 0.8730 -0.4075 + 207VAL HA58587 7.127 5.054 17.668 2.3800 0.9401 -1.1063 + 207VAL CB58588 7.239 5.195 17.574 -0.0871 -0.3063 -0.6979 + 207VAL HB58589 7.231 5.303 17.551 3.7342 0.0592 -0.8985 + 207VAL CG158590 7.383 5.174 17.640 0.0096 -0.4396 -0.1244 + 207VAL HG1158591 7.458 5.217 17.569 -0.4387 0.6291 0.0343 + 207VAL HG1258592 7.397 5.069 17.672 0.2294 0.0708 1.5580 + 207VAL HG1358593 7.391 5.241 17.729 -2.8006 2.3413 -1.7672 + 207VAL CG258594 7.227 5.112 17.448 -0.7656 -0.5740 0.7767 + 207VAL HG2158595 7.125 5.118 17.403 -0.9659 -1.0328 1.1597 + 207VAL HG2258596 7.248 5.005 17.469 1.0110 -0.4754 -0.3537 + 207VAL HG2358597 7.306 5.138 17.375 -2.4609 1.1055 -0.5695 + 207VAL C58598 7.147 5.231 17.798 1.0739 0.2662 -0.7533 + 207VAL O58599 7.181 5.165 17.897 0.5457 -0.4526 -0.6732 + 208HSD N58600 7.116 5.361 17.819 0.6014 -0.0182 0.0907 + 208HSD HN58601 7.083 5.423 17.748 -0.1647 0.4407 0.8367 + 208HSD CA58602 7.127 5.426 17.949 0.3720 0.4420 0.0935 + 208HSD HA58603 7.229 5.414 17.983 0.4669 0.5759 -0.1386 + 208HSD CB58604 7.103 5.580 17.932 0.3885 -0.1987 -0.5439 + 208HSD HB158605 7.093 5.611 18.038 1.0321 -1.8780 0.0501 + 208HSD HB258606 7.004 5.613 17.894 -1.4239 -0.3233 3.4907 + 208HSD ND158607 7.273 5.769 17.952 -0.2748 0.1123 0.3520 + 208HSD HD158608 7.267 5.786 18.050 -2.4384 -1.7861 0.6222 + 208HSD CG58609 7.224 5.662 17.886 -0.4732 -0.3724 -0.5624 + 208HSD CE158610 7.376 5.820 17.879 -0.4172 -0.0089 -0.7233 + 208HSD HE158611 7.438 5.908 17.895 0.3427 -0.4963 -0.9572 + 208HSD NE258612 7.395 5.760 17.767 0.8056 -0.1969 0.2212 + 208HSD CD258613 7.301 5.651 17.772 0.0916 -0.2206 -0.2514 + 208HSD HD258614 7.300 5.569 17.701 0.3886 -1.2264 0.8677 + 208HSD C58615 7.039 5.360 18.058 -0.2723 -0.1787 0.0635 + 208HSD O58616 7.095 5.331 18.162 0.2544 0.2618 -0.0071 + 209LEU N58617 6.907 5.330 18.031 0.4995 0.3461 -0.8383 + 209LEU HN58618 6.874 5.360 17.942 1.5134 1.7135 -0.7817 + 209LEU CA58619 6.818 5.266 18.127 -0.4125 0.2427 -0.1705 + 209LEU HA58620 6.810 5.338 18.208 -1.2938 -0.3822 0.3166 + 209LEU CB58621 6.683 5.214 18.059 -0.3261 0.2445 -0.1261 + 209LEU HB158622 6.615 5.168 18.134 1.1964 -0.8835 0.6160 + 209LEU HB258623 6.717 5.140 17.983 1.4691 -1.1253 1.8919 + 209LEU CG58624 6.595 5.330 18.002 -0.1894 -0.1512 0.0241 + 209LEU HG58625 6.656 5.392 17.932 1.9136 -0.1088 1.7715 + 209LEU CD158626 6.485 5.273 17.918 -0.3765 0.2223 0.8918 + 209LEU HD1158627 6.429 5.352 17.863 -0.4217 0.2705 1.0095 + 209LEU HD1258628 6.413 5.219 17.983 0.1221 0.7607 1.9093 + 209LEU HD1358629 6.526 5.201 17.844 0.0871 -0.3742 1.7071 + 209LEU CD258630 6.543 5.428 18.118 -1.0141 0.3669 0.3582 + 209LEU HD2158631 6.498 5.368 18.201 0.8581 -1.8460 -0.1495 + 209LEU HD2258632 6.455 5.485 18.081 -1.7189 -1.7150 -1.3675 + 209LEU HD2358633 6.632 5.484 18.153 0.3875 -0.3206 -1.9124 + 209LEU C58634 6.881 5.142 18.195 0.2435 -0.0452 -0.2768 + 209LEU O58635 6.862 5.120 18.318 0.0764 -0.2590 -0.0019 + 210ALA N58636 6.961 5.059 18.128 -0.1933 0.2729 0.6538 + 210ALA HN58637 6.966 5.077 18.030 0.5238 -1.9790 0.2113 + 210ALA CA58638 7.025 4.932 18.172 -0.1223 -0.2182 0.1916 + 210ALA HA58639 6.967 4.909 18.259 -1.4682 0.7119 -0.4251 + 210ALA CB58640 7.014 4.838 18.050 0.5006 -0.0822 0.5572 + 210ALA HB158641 7.031 4.735 18.088 1.4318 -0.0425 0.2527 + 210ALA HB258642 7.083 4.861 17.966 -1.3284 -1.7818 -1.5421 + 210ALA HB358643 6.911 4.845 18.008 0.6132 -0.6537 0.1787 + 210ALA C58644 7.173 4.940 18.205 -1.3387 -0.8018 0.1491 + 210ALA O58645 7.229 4.850 18.266 -0.3918 -0.4254 -0.5608 + 211THR N58646 7.242 5.052 18.185 0.1356 -0.2481 -0.2556 + 211THR HN58647 7.186 5.122 18.140 1.5919 -0.7888 -3.1441 + 211THR CA58648 7.389 5.065 18.183 0.1564 0.3186 -0.0521 + 211THR HA58649 7.421 4.967 18.215 -2.0538 -1.0734 -1.7940 + 211THR CB58650 7.449 5.088 18.045 0.0280 0.1992 0.6692 + 211THR HB58651 7.420 5.186 18.001 -0.0173 -0.6121 -1.2325 + 211THR OG158652 7.395 4.991 17.955 0.0288 -0.3733 -0.6054 + 211THR HG158653 7.320 5.039 17.920 -0.1210 -0.3756 -0.2850 + 211THR CG258654 7.601 5.056 18.045 0.4420 0.3360 -0.1170 + 211THR HG2158655 7.610 4.946 18.062 0.2444 0.0199 -1.8375 + 211THR HG2258656 7.647 5.103 18.134 1.0484 -2.3613 1.1044 + 211THR HG2358657 7.636 5.089 17.945 0.4449 2.1526 0.4589 + 211THR C58658 7.430 5.163 18.285 0.2676 -0.0793 -0.3634 + 211THR O58659 7.541 5.182 18.327 0.1562 0.2008 0.2179 + 212ILE N58660 7.326 5.234 18.343 0.0630 0.1620 0.4756 + 212ILE HN58661 7.233 5.225 18.310 -0.0113 -0.4117 0.8209 + 212ILE CA58662 7.340 5.322 18.461 -0.2328 0.1012 -0.6097 + 212ILE HA58663 7.425 5.386 18.440 -0.3235 0.5588 0.3560 + 212ILE CB58664 7.217 5.415 18.470 0.3301 -1.2773 -0.2729 + 212ILE HB58665 7.120 5.360 18.463 -0.6519 0.2616 0.7126 + 212ILE CG258666 7.221 5.494 18.607 0.2053 0.5239 0.0360 + 212ILE HG2158667 7.316 5.551 18.614 0.4491 0.1806 -0.4707 + 212ILE HG2258668 7.205 5.442 18.704 2.1855 0.6202 0.4649 + 212ILE HG2358669 7.139 5.569 18.610 -0.9020 -0.6695 0.3840 + 212ILE CG158670 7.233 5.518 18.357 -0.6008 0.4105 -0.4025 + 212ILE HG1158671 7.256 5.468 18.260 1.7442 -2.2874 1.3801 + 212ILE HG1258672 7.321 5.583 18.371 -0.1112 -0.5587 1.2242 + 212ILE CD58673 7.112 5.610 18.326 -0.1245 -0.1173 -0.1122 + 212ILE HD158674 7.021 5.550 18.303 -1.3795 0.8610 2.0264 + 212ILE HD258675 7.139 5.673 18.238 1.1469 0.4821 0.6797 + 212ILE HD358676 7.090 5.677 18.412 0.4196 -1.8649 1.4682 + 212ILE C58677 7.381 5.257 18.596 0.6430 -0.0815 -0.0657 + 212ILE O58678 7.465 5.311 18.664 -0.1786 -0.3306 -0.2196 + 213PRO N58679 7.324 5.143 18.644 0.0394 -0.3200 -0.0606 + 213PRO CD58680 7.234 5.057 18.575 0.1276 -0.5281 0.9062 + 213PRO HD158681 7.283 5.010 18.487 -0.0047 2.5151 -0.9383 + 213PRO HD258682 7.146 5.112 18.535 0.5854 -1.1515 -1.0639 + 213PRO CA58683 7.363 5.091 18.774 0.2653 -1.1557 -0.4010 + 213PRO HA58684 7.381 5.177 18.837 0.0408 -0.4671 -1.2614 + 213PRO CB58685 7.239 5.000 18.809 -0.0766 0.2490 0.5441 + 213PRO HB158686 7.155 5.060 18.851 -0.4150 0.6966 -0.7273 + 213PRO HB258687 7.257 4.908 18.868 -2.7590 -1.7323 -1.4780 + 213PRO CG58688 7.196 4.949 18.671 0.7786 -0.5115 0.6075 + 213PRO HG158689 7.265 4.866 18.645 0.2941 -1.1193 1.2032 + 213PRO HG258690 7.090 4.917 18.669 0.8468 -0.7253 0.4052 + 213PRO C58691 7.499 5.017 18.778 -0.5717 0.1111 0.2173 + 213PRO O58692 7.535 4.955 18.880 0.6617 -0.6491 0.0391 + 214ILE N58693 7.579 5.030 18.670 -0.5756 0.0142 -0.5408 + 214ILE HN58694 7.556 5.081 18.588 -0.6090 1.0609 0.0973 + 214ILE CA58695 7.714 4.970 18.657 0.0140 -0.4615 -0.3582 + 214ILE HA58696 7.733 4.914 18.747 0.6253 -1.5272 -1.1137 + 214ILE CB58697 7.725 4.865 18.540 -0.2694 0.0107 0.2196 + 214ILE HB58698 7.706 4.922 18.446 0.4340 -0.1774 -0.0503 + 214ILE CG258699 7.867 4.802 18.528 -0.3786 -0.4138 0.2059 + 214ILE HG2158700 7.953 4.870 18.507 0.2525 -1.1098 0.4743 + 214ILE HG2258701 7.869 4.729 18.444 2.6950 -3.1391 2.3635 + 214ILE HG2358702 7.883 4.735 18.615 1.2520 -0.3071 0.0253 + 214ILE CG158703 7.611 4.754 18.548 0.1743 0.2810 0.1087 + 214ILE HG1158704 7.520 4.792 18.599 1.6327 2.7042 1.0756 + 214ILE HG1258705 7.654 4.673 18.611 -0.9744 -1.5806 -1.3912 + 214ILE CD58706 7.575 4.691 18.417 -0.0224 -0.5656 -0.4417 + 214ILE HD158707 7.499 4.611 18.431 0.1469 -0.9602 -1.6907 + 214ILE HD258708 7.659 4.635 18.371 0.3058 -1.5011 1.2504 + 214ILE HD358709 7.541 4.762 18.338 -1.0799 1.9162 2.0762 + 214ILE C58710 7.824 5.076 18.645 0.7303 0.4691 0.2214 + 214ILE O58711 7.905 5.091 18.738 0.7621 -0.3650 -0.4498 + 215THR N58712 7.812 5.156 18.534 -0.1357 0.0981 0.5753 + 215THR HN58713 7.744 5.145 18.463 -1.7433 -1.7985 2.3003 + 215THR CA58714 7.908 5.265 18.510 0.2289 -0.1246 -0.3956 + 215THR HA58715 7.980 5.261 18.591 -1.7674 -2.1377 1.4162 + 215THR CB58716 7.984 5.242 18.374 -0.0958 -0.0370 -0.3660 + 215THR HB58717 8.013 5.337 18.323 1.5636 -0.1835 0.2199 + 215THR OG158718 7.895 5.172 18.290 0.2672 -0.5702 -0.2643 + 215THR HG158719 7.919 5.213 18.206 1.8631 0.2866 0.5684 + 215THR CG258720 8.105 5.159 18.401 -0.0621 0.4356 1.4683 + 215THR HG2158721 8.087 5.053 18.430 0.9946 0.7558 3.4787 + 215THR HG2258722 8.181 5.212 18.462 -0.3864 -1.7071 3.9023 + 215THR HG2358723 8.159 5.154 18.303 -0.8423 2.3775 0.8930 + 215THR C58724 7.851 5.401 18.494 -0.1651 -0.7377 0.4814 + 215THR O58725 7.917 5.503 18.488 -0.0585 0.0125 0.1640 + 216GLY N58726 7.716 5.402 18.485 -0.2083 -0.7439 -0.0401 + 216GLY HN58727 7.660 5.319 18.480 -1.3884 0.0601 -3.5681 + 216GLY CA58728 7.648 5.533 18.476 -1.0521 0.0390 -1.0400 + 216GLY HA158729 7.701 5.605 18.537 -0.6197 -2.3697 1.6309 + 216GLY HA258730 7.543 5.534 18.501 -1.7285 2.0913 -3.4622 + 216GLY C58731 7.632 5.581 18.334 0.7079 -0.1794 0.4421 + 216GLY O58732 7.584 5.689 18.303 0.8038 0.3874 0.5364 + 217THR N58733 7.674 5.492 18.239 -0.4448 -0.4162 -0.2474 + 217THR HN58734 7.719 5.412 18.278 1.2310 0.9391 0.7743 + 217THR CA58735 7.672 5.505 18.086 -0.2565 0.3453 -0.2226 + 217THR HA58736 7.709 5.407 18.057 -2.3447 -0.6680 0.3118 + 217THR CB58737 7.523 5.502 18.032 0.0183 -0.1166 -0.0891 + 217THR HB58738 7.474 5.599 18.052 -0.9972 -0.7430 0.5079 + 217THR OG158739 7.448 5.413 18.102 0.1009 -0.5244 1.1085 + 217THR HG158740 7.475 5.418 18.194 0.5717 -1.3009 1.0208 + 217THR CG258741 7.525 5.450 17.891 -0.4569 -0.6133 0.1339 + 217THR HG2158742 7.419 5.435 17.860 -0.5920 1.6155 -0.6489 + 217THR HG2258743 7.586 5.357 17.881 1.4329 0.7271 -1.8128 + 217THR HG2358744 7.570 5.527 17.825 -0.9643 -0.6072 -0.2088 + 217THR C58745 7.759 5.611 18.030 -0.4096 -0.2070 0.1655 + 217THR O58746 7.715 5.727 18.024 -0.0697 0.1845 -0.2966 + 218GLY N58747 7.877 5.586 17.991 0.2539 0.4107 1.1658 + 218GLY HN58748 7.917 5.495 17.992 0.7717 0.6346 0.8900 + 218GLY CA58749 7.958 5.675 17.904 0.0930 0.5505 -0.4190 + 218GLY HA158750 8.061 5.647 17.915 0.4274 2.1607 1.0143 + 218GLY HA258751 7.939 5.778 17.930 0.4818 0.3976 0.4952 + 218GLY C58752 7.917 5.669 17.760 -0.1385 -0.2242 -0.1346 + 218GLY O58753 7.869 5.772 17.708 -1.0198 -0.1845 0.0480 + 219ILE N58754 7.946 5.550 17.696 0.4768 0.2466 0.2049 + 219ILE HN58755 7.963 5.471 17.755 1.2119 0.6959 0.6058 + 219ILE CA58756 7.917 5.515 17.551 0.0958 -0.6567 0.9127 + 219ILE HA58757 7.993 5.438 17.544 -1.2295 -1.8656 -2.3383 + 219ILE CB58758 7.779 5.456 17.514 0.5107 -0.2313 -0.2359 + 219ILE HB58759 7.773 5.417 17.411 1.4407 -2.0136 0.3371 + 219ILE CG258760 7.766 5.328 17.604 0.0057 -0.3149 -0.0988 + 219ILE HG2158761 7.864 5.277 17.600 -0.8181 -1.9076 -1.0074 + 219ILE HG2258762 7.682 5.261 17.576 -0.1149 -0.9778 1.6932 + 219ILE HG2358763 7.750 5.369 17.706 -1.1634 1.8285 -1.0635 + 219ILE CG158764 7.671 5.567 17.548 -0.6437 -0.0497 0.0669 + 219ILE HG1158765 7.712 5.659 17.504 -0.2152 -1.5630 -2.9384 + 219ILE HG1258766 7.671 5.578 17.659 0.6390 -0.4143 0.1184 + 219ILE CD58767 7.525 5.544 17.503 -0.1078 0.2636 0.6841 + 219ILE HD158768 7.458 5.611 17.560 -0.8652 0.2175 -0.1375 + 219ILE HD258769 7.478 5.445 17.525 -2.0065 1.1766 0.8575 + 219ILE HD358770 7.517 5.564 17.395 0.4081 2.1435 0.9596 + 219ILE C58771 7.953 5.621 17.441 -0.1239 -0.1627 -0.1558 + 219ILE O58772 7.920 5.611 17.319 0.2562 -0.7331 -0.7571 + 220ASN N58773 8.045 5.707 17.489 0.2756 -0.6363 -0.5324 + 220ASN HN58774 8.074 5.709 17.585 3.2366 -0.0222 -1.3300 + 220ASN CA58775 8.083 5.820 17.403 -0.2269 -1.0295 -0.2095 + 220ASN HA58776 8.101 5.781 17.304 -2.4057 -0.1488 -0.9903 + 220ASN CB58777 7.960 5.918 17.392 -0.5189 -1.0666 0.2117 + 220ASN HB158778 7.936 5.949 17.496 0.0382 1.8412 -0.4381 + 220ASN HB258779 7.865 5.869 17.360 -0.8002 0.0186 -0.7126 + 220ASN CG58780 7.985 6.046 17.309 0.2395 -0.7800 0.1553 + 220ASN OD158781 8.089 6.107 17.310 -0.1717 0.1625 0.2023 + 220ASN ND258782 7.882 6.098 17.235 0.0557 -0.1433 -0.2560 + 220ASN HD2158783 7.899 6.179 17.179 1.7227 -0.2433 0.0444 + 220ASN HD2258784 7.793 6.057 17.254 -0.3470 1.5039 1.6810 + 220ASN C58785 8.207 5.886 17.468 -0.3237 -0.0524 -0.0018 + 220ASN O58786 8.196 5.948 17.579 -0.1642 -0.2261 -0.2887 + 221PRO N58787 8.326 5.877 17.404 0.1368 -0.4506 -0.2086 + 221PRO CD58788 8.351 5.762 17.320 -0.2351 0.2691 0.2164 + 221PRO HD158789 8.345 5.794 17.214 1.6858 -0.3148 -0.1163 + 221PRO HD258790 8.285 5.674 17.339 0.0319 0.2942 1.3310 + 221PRO CA58791 8.444 5.919 17.478 0.4084 0.8704 -0.1269 + 221PRO HA58792 8.448 5.878 17.578 -0.7730 0.6880 -0.1466 + 221PRO CB58793 8.562 5.865 17.393 0.3274 -0.1332 0.4213 + 221PRO HB158794 8.649 5.873 17.461 -0.5895 0.4132 1.5869 + 221PRO HB258795 8.572 5.920 17.297 0.7794 1.7211 1.4806 + 221PRO CG58796 8.496 5.728 17.357 -0.2409 -0.2214 0.9281 + 221PRO HG158797 8.556 5.671 17.283 -0.8905 0.6774 -0.3257 + 221PRO HG258798 8.492 5.663 17.447 1.6197 -1.5527 0.1095 + 221PRO C58799 8.455 6.066 17.497 -0.4557 -0.0498 0.2540 + 221PRO O58800 8.514 6.112 17.598 -0.1503 0.3761 -0.6835 + 222ALA N58801 8.406 6.148 17.404 0.6240 -0.0389 0.8627 + 222ALA HN58802 8.350 6.113 17.329 0.2907 2.0710 0.0555 + 222ALA CA58803 8.405 6.290 17.420 -0.0448 -0.5749 0.1410 + 222ALA HA58804 8.509 6.313 17.437 -0.7706 3.3089 0.1529 + 222ALA CB58805 8.363 6.370 17.294 0.1696 0.4853 0.3170 + 222ALA HB158806 8.255 6.346 17.277 -0.7699 3.4427 1.5433 + 222ALA HB258807 8.429 6.341 17.210 0.9307 3.3277 -0.1606 + 222ALA HB358808 8.377 6.479 17.306 0.1235 0.6288 -0.8348 + 222ALA C58809 8.327 6.345 17.541 -0.2833 -0.0096 -0.9316 + 222ALA O58810 8.379 6.427 17.615 0.1413 0.2647 -0.0463 + 223ARG N58811 8.210 6.289 17.573 0.6769 0.2582 -0.4336 + 223ARG HN58812 8.171 6.224 17.508 -0.2239 0.8905 -0.5357 + 223ARG CA58813 8.124 6.306 17.690 -0.2921 -0.2500 0.4820 + 223ARG HA58814 8.082 6.405 17.678 0.0343 -0.4258 -3.4970 + 223ARG CB58815 8.003 6.207 17.694 -0.1544 0.8149 -0.0740 + 223ARG HB158816 8.051 6.107 17.694 1.1443 1.3761 -2.2225 + 223ARG HB258817 7.957 6.213 17.593 -0.1960 -2.1159 -0.3135 + 223ARG CG58818 7.915 6.212 17.812 0.2973 0.3089 0.5933 + 223ARG HG158819 7.810 6.237 17.783 1.4821 0.9722 -3.8113 + 223ARG HG258820 7.943 6.296 17.879 -2.0925 3.1936 -1.7043 + 223ARG CD58821 7.912 6.082 17.885 -0.3177 0.1342 -0.2334 + 223ARG HD158822 8.013 6.045 17.912 -0.2264 -1.0191 -1.9625 + 223ARG HD258823 7.871 6.000 17.822 -0.8548 -1.2323 1.7850 + 223ARG NE58824 7.819 6.086 18.003 0.6493 0.5704 -0.1270 + 223ARG HE58825 7.732 6.037 18.007 2.1115 -2.2697 -0.3908 + 223ARG CZ58826 7.847 6.149 18.113 -1.1491 0.9460 -0.2520 + 223ARG NH158827 7.962 6.215 18.130 0.1028 0.3447 -0.3447 + 223ARG HH1158828 8.028 6.207 18.056 -1.2936 -1.3816 -1.5154 + 223ARG HH1258829 7.983 6.240 18.224 0.8876 1.3610 -0.7801 + 223ARG NH258830 7.758 6.157 18.210 0.6264 -0.3934 -0.0608 + 223ARG HH2158831 7.684 6.091 18.201 -0.0656 0.5707 -1.7612 + 223ARG HH2258832 7.767 6.203 18.299 1.1861 -0.1258 -0.2509 + 223ARG C58833 8.201 6.298 17.815 -0.1469 0.3630 -1.1782 + 223ARG O58834 8.206 6.389 17.892 0.1788 -0.6750 0.3530 + 224SER N58835 8.269 6.181 17.831 -0.0616 -0.1896 0.0527 + 224SER HN58836 8.274 6.129 17.747 -1.6184 0.0825 -0.2461 + 224SER CA58837 8.333 6.148 17.959 0.3071 -0.1959 -0.7554 + 224SER HA58838 8.270 6.185 18.038 3.3734 2.0392 0.8573 + 224SER CB58839 8.363 5.993 17.962 0.4029 -0.1196 0.0153 + 224SER HB158840 8.412 5.959 18.055 -1.1863 1.3810 1.4691 + 224SER HB258841 8.435 5.973 17.879 -0.3098 -0.6758 -0.4805 + 224SER OG58842 8.253 5.910 17.942 -0.0924 0.5859 0.0784 + 224SER HG158843 8.210 5.896 18.027 -2.0624 1.2274 -0.7559 + 224SER C58844 8.468 6.215 17.972 0.1282 0.4660 -0.5441 + 224SER O58845 8.510 6.246 18.082 -0.2373 0.2499 -0.2003 + 225PHE N58846 8.534 6.251 17.863 0.1873 0.0872 0.8631 + 225PHE HN58847 8.501 6.225 17.772 2.0440 -2.2765 0.7894 + 225PHE CA58848 8.649 6.335 17.857 1.0608 -0.2670 0.6270 + 225PHE HA58849 8.725 6.298 17.924 1.8628 0.5361 0.1839 + 225PHE CB58850 8.716 6.335 17.708 -0.5455 -0.6216 -0.3610 + 225PHE HB158851 8.640 6.364 17.632 -0.4089 -1.8645 -0.9951 + 225PHE HB258852 8.756 6.232 17.696 -0.1309 -0.4570 -0.4110 + 225PHE CG58853 8.835 6.438 17.708 0.1199 0.5662 0.0464 + 225PHE CD158854 8.950 6.427 17.788 0.7195 0.3390 -0.8648 + 225PHE HD158855 8.951 6.337 17.847 -2.1970 0.6640 -0.1390 + 225PHE CE158856 9.053 6.523 17.776 0.5669 -0.6999 0.0886 + 225PHE HE158857 9.136 6.517 17.844 0.5984 -0.7506 0.0458 + 225PHE CZ58858 9.045 6.627 17.690 -0.6888 -0.3100 0.2869 + 225PHE HZ58859 9.129 6.695 17.689 1.9357 -3.2781 1.0453 + 225PHE CD258860 8.842 6.539 17.608 0.0822 -0.1341 0.0276 + 225PHE HD258861 8.755 6.542 17.544 1.3109 -2.0721 -1.8580 + 225PHE CE258862 8.939 6.640 17.607 -0.0557 -0.5036 0.2224 + 225PHE HE258863 8.939 6.719 17.534 0.4791 -1.0599 -0.4023 + 225PHE C58864 8.617 6.478 17.897 -0.5052 0.5418 -1.0264 + 225PHE O58865 8.679 6.526 17.994 -0.5700 -0.3545 0.0923 + 226GLY N58866 8.516 6.543 17.837 0.1748 0.2918 0.4713 + 226GLY HN58867 8.460 6.509 17.762 -1.0102 3.4296 -0.2188 + 226GLY CA58868 8.477 6.679 17.870 -0.6597 -0.1598 -0.5304 + 226GLY HA158869 8.403 6.709 17.798 1.6556 -0.8889 -3.4093 + 226GLY HA258870 8.564 6.743 17.864 0.9971 -2.4263 -2.6024 + 226GLY C58871 8.430 6.695 18.016 -0.5127 0.5203 0.2895 + 226GLY O58872 8.454 6.804 18.079 0.2570 0.0906 0.1852 + 227ALA N58873 8.368 6.588 18.071 0.1557 0.8419 -0.6437 + 227ALA HN58874 8.350 6.503 18.021 -2.2829 0.5751 0.5315 + 227ALA CA58875 8.326 6.582 18.213 -0.6686 -0.5694 -0.4677 + 227ALA HA58876 8.267 6.670 18.228 -0.4257 -0.6264 0.9649 + 227ALA CB58877 8.259 6.447 18.231 0.2571 -0.7668 1.0524 + 227ALA HB158878 8.313 6.371 18.171 -1.0155 0.1661 -1.4460 + 227ALA HB258879 8.160 6.445 18.180 0.8038 -2.3568 -0.0277 + 227ALA HB358880 8.251 6.416 18.337 0.1852 1.9296 1.9031 + 227ALA C58881 8.444 6.591 18.309 0.0132 0.2617 0.1014 + 227ALA O58882 8.454 6.658 18.412 0.2514 -0.1267 0.0192 + 228ALA N58883 8.552 6.515 18.273 -0.4005 -0.5210 0.2398 + 228ALA HN58884 8.541 6.462 18.189 -1.5137 0.2920 -0.1548 + 228ALA CA58885 8.675 6.481 18.349 0.1167 -0.1851 0.3464 + 228ALA HA58886 8.638 6.452 18.446 1.3617 -1.1993 0.5357 + 228ALA CB58887 8.757 6.371 18.281 -0.2398 -0.2710 -0.3620 + 228ALA HB158888 8.846 6.355 18.345 -0.7843 1.6246 0.9535 + 228ALA HB258889 8.788 6.390 18.176 1.0397 -0.6899 -0.0805 + 228ALA HB358890 8.702 6.275 18.285 -1.2768 0.0726 -3.5783 + 228ALA C58891 8.766 6.604 18.363 0.3041 0.7638 0.2122 + 228ALA O58892 8.809 6.639 18.472 -0.0645 -0.1327 0.4849 + 229VAL N58893 8.785 6.670 18.251 -0.0791 -0.0628 0.9814 + 229VAL HN58894 8.757 6.621 18.169 0.7681 -1.4043 1.4615 + 229VAL CA58895 8.852 6.796 18.227 -0.4260 0.4229 0.0316 + 229VAL HA58896 8.956 6.780 18.252 0.4583 2.9925 -1.6395 + 229VAL CB58897 8.856 6.826 18.081 -0.9556 -0.0039 0.4895 + 229VAL HB58898 8.752 6.812 18.043 -0.7136 -1.6620 0.3691 + 229VAL CG158899 8.887 6.985 18.053 0.4396 0.8957 -0.8875 + 229VAL HG1158900 8.926 6.995 17.950 -0.4387 -1.2685 -1.4846 + 229VAL HG1258901 8.948 7.038 18.130 -1.0752 -0.1577 1.1508 + 229VAL HG1358902 8.791 7.040 18.054 0.7440 1.4311 -0.9164 + 229VAL CG258903 8.957 6.733 18.018 -0.4205 -0.6957 0.0534 + 229VAL HG2158904 9.062 6.751 18.050 0.0916 0.1502 -1.9314 + 229VAL HG2258905 8.956 6.762 17.911 -1.0539 0.3806 0.3348 + 229VAL HG2358906 8.932 6.625 18.032 0.0345 -0.5659 2.0831 + 229VAL C58907 8.799 6.913 18.308 -0.1195 -0.2574 -0.2532 + 229VAL O58908 8.869 6.991 18.369 0.7502 0.0391 -0.6717 + 230ILE N58909 8.670 6.929 18.321 0.2699 0.1977 0.0447 + 230ILE HN58910 8.611 6.867 18.269 1.2518 -0.6888 -0.0311 + 230ILE CA58911 8.601 7.049 18.375 0.7052 -0.2262 -0.0380 + 230ILE HA58912 8.671 7.131 18.374 -0.1641 0.5341 -0.1237 + 230ILE CB58913 8.478 7.083 18.285 0.1221 -0.2547 0.4407 + 230ILE HB58914 8.426 6.986 18.271 0.9819 -1.0862 2.5323 + 230ILE CG258915 8.379 7.171 18.360 -0.2721 -0.2175 -0.0352 + 230ILE HG2158916 8.292 7.205 18.300 -1.7074 -1.1461 1.4426 + 230ILE HG2258917 8.440 7.258 18.393 0.5843 -0.8765 0.1599 + 230ILE HG2358918 8.351 7.112 18.450 0.7280 -0.4184 0.1574 + 230ILE CG158919 8.523 7.141 18.150 0.2640 -0.1502 0.9009 + 230ILE HG1158920 8.431 7.174 18.096 -0.0938 -1.3130 0.7604 + 230ILE HG1258921 8.566 7.065 18.082 2.0564 1.0313 0.6688 + 230ILE CD58922 8.612 7.264 18.163 0.7176 -0.4270 -0.8400 + 230ILE HD158923 8.568 7.338 18.232 3.0688 0.1683 0.1308 + 230ILE HD258924 8.635 7.311 18.065 1.3575 1.2102 0.0702 + 230ILE HD358925 8.711 7.231 18.203 0.9390 -1.0994 -1.8956 + 230ILE C58926 8.568 7.024 18.520 -0.5757 0.1895 0.2760 + 230ILE O58927 8.551 7.115 18.600 -0.2259 0.1644 0.0690 + 231ILE N58928 8.563 6.894 18.573 0.3688 -0.5517 0.1981 + 231ILE HN58929 8.562 6.823 18.504 -1.1392 0.3423 -0.7455 + 231ILE CA58930 8.553 6.867 18.720 0.6654 -0.3512 0.3936 + 231ILE HA58931 8.514 6.954 18.770 -1.0025 -0.8338 -0.0176 + 231ILE CB58932 8.462 6.750 18.743 0.5685 -0.0774 -0.6512 + 231ILE HB58933 8.370 6.762 18.682 -0.1097 0.6767 0.4693 + 231ILE CG258934 8.526 6.618 18.703 0.4473 0.8273 0.0351 + 231ILE HG2158935 8.576 6.620 18.604 -0.1773 -0.3907 -0.3241 + 231ILE HG2258936 8.452 6.538 18.682 -1.2039 2.8177 -2.3996 + 231ILE HG2358937 8.599 6.586 18.780 1.8272 0.1264 -1.5042 + 231ILE CG158938 8.421 6.733 18.889 -0.5218 0.3338 -0.5909 + 231ILE HG1158939 8.519 6.711 18.936 0.0009 -0.6878 -2.1023 + 231ILE HG1258940 8.359 6.643 18.909 -0.5784 0.8224 1.8334 + 231ILE CD58941 8.346 6.850 18.965 -0.1473 -0.3175 0.3688 + 231ILE HD158942 8.321 6.824 19.070 3.2194 -0.9354 1.1502 + 231ILE HD258943 8.244 6.871 18.928 -1.0495 -2.0534 1.7061 + 231ILE HD358944 8.402 6.946 18.964 0.6131 -0.7201 -2.0943 + 231ILE C58945 8.689 6.860 18.773 -0.6940 0.1657 -0.1213 + 231ILE O58946 8.721 6.919 18.878 0.2913 0.4069 0.2923 + 232ASN N58947 8.776 6.793 18.691 -0.8528 0.0270 0.0594 + 232ASN HN58948 8.742 6.759 18.603 -1.1392 -0.2249 0.2664 + 232ASN CA58949 8.919 6.783 18.718 -0.1471 -0.5302 -0.1659 + 232ASN HA58950 8.959 6.722 18.638 0.3592 -1.7687 1.0056 + 232ASN CB58951 9.008 6.913 18.717 -0.3719 0.2857 -0.4313 + 232ASN HB158952 8.988 6.973 18.809 0.9668 -0.6754 0.5339 + 232ASN HB258953 8.978 6.977 18.632 -0.0309 -1.9568 -2.3634 + 232ASN CG58954 9.162 6.890 18.681 -0.0237 0.3914 0.1982 + 232ASN OD158955 9.211 6.785 18.633 -0.3653 -0.3732 -0.1153 + 232ASN ND258956 9.246 6.990 18.711 -0.0062 -0.1463 -0.4891 + 232ASN HD2158957 9.344 6.977 18.696 0.5634 3.3679 -0.7770 + 232ASN HD2258958 9.209 7.069 18.761 -0.0416 -0.0289 -0.6999 + 232ASN C58959 8.943 6.704 18.843 -0.1355 0.3062 0.4689 + 232ASN O58960 9.043 6.723 18.913 -0.4828 -1.1561 -0.6213 + 233ASP N58961 8.869 6.595 18.866 -0.6251 0.4575 0.2907 + 233ASP HN58962 8.806 6.571 18.792 1.5540 2.8399 -2.5613 + 233ASP CA58963 8.880 6.513 18.987 0.3757 -0.0553 -0.0838 + 233ASP HA58964 8.947 6.563 19.055 0.1768 -1.5182 1.2608 + 233ASP CB58965 8.739 6.512 19.053 0.3408 0.5115 -0.3475 + 233ASP HB158966 8.677 6.438 18.999 1.2350 -1.3676 1.0929 + 233ASP HB258967 8.688 6.611 19.053 1.9663 1.4379 -2.1682 + 233ASP CG58968 8.734 6.473 19.198 0.5763 -1.0050 -0.0333 + 233ASP OD158969 8.623 6.474 19.258 0.2349 -1.0464 1.0405 + 233ASP OD258970 8.838 6.447 19.258 -0.4140 -0.1768 0.4645 + 233ASP C58971 8.932 6.369 18.958 0.2268 -0.2008 0.5735 + 233ASP O58972 8.906 6.300 18.861 0.7137 -0.0021 -0.2186 + 234LYS N58973 9.012 6.319 19.050 0.5557 -0.1182 -0.5387 + 234LYS HN58974 9.031 6.379 19.127 1.1209 -2.0625 0.9227 + 234LYS CA58975 9.091 6.198 19.048 0.4549 0.3282 0.8028 + 234LYS HA58976 9.157 6.191 18.962 0.0786 -4.4837 0.6401 + 234LYS CB58977 9.185 6.206 19.167 0.3248 0.2392 0.7046 + 234LYS HB158978 9.114 6.214 19.252 0.6296 2.1953 0.8344 + 234LYS HB258979 9.250 6.297 19.168 0.9686 -0.1619 -0.8478 + 234LYS CG58980 9.264 6.071 19.188 -0.4725 -0.5912 0.1429 + 234LYS HG158981 9.204 5.980 19.210 -0.1620 -0.8579 -0.0847 + 234LYS HG258982 9.332 6.097 19.271 1.0568 1.0218 -1.5117 + 234LYS CD58983 9.374 6.047 19.082 0.7308 0.5280 0.7483 + 234LYS HD158984 9.418 6.145 19.056 -0.1459 0.5221 -0.8609 + 234LYS HD258985 9.324 6.008 18.991 0.5416 0.2769 0.9567 + 234LYS CE58986 9.495 5.953 19.126 0.6531 -0.3201 -0.3818 + 234LYS HE158987 9.561 5.984 19.210 -1.2874 1.1664 0.6716 + 234LYS HE258988 9.564 5.936 19.040 0.0447 0.7248 -1.1066 + 234LYS NZ58989 9.431 5.819 19.161 -0.1439 -0.1348 -0.1482 + 234LYS HZ158990 9.496 5.740 19.180 -0.4309 -0.4035 -0.2852 + 234LYS HZ258991 9.363 5.783 19.091 -0.1721 0.2598 -0.3312 + 234LYS HZ358992 9.382 5.824 19.253 -1.1168 -2.1276 -0.5216 + 234LYS C58993 9.016 6.067 19.023 -0.6774 -0.1785 0.7853 + 234LYS O58994 9.053 5.981 18.939 -0.0114 -0.1727 -0.3689 + 235LYS N58995 8.891 6.057 19.082 -0.2613 0.2941 -0.3387 + 235LYS HN58996 8.852 6.133 19.132 0.6250 1.0918 -0.8378 + 235LYS CA58997 8.812 5.943 19.049 0.0378 0.2935 0.4331 + 235LYS HA58998 8.865 5.849 19.057 -1.9530 -1.1913 -2.2051 + 235LYS CB58999 8.690 5.929 19.151 -0.5154 0.0617 -0.2574 + 235LYS HB159000 8.615 6.011 19.149 0.8241 1.3518 0.1613 + 235LYS HB259001 8.740 5.924 19.251 -1.5755 -0.8153 0.2446 + 235LYS CG59002 8.601 5.807 19.122 -0.3164 -0.1399 0.1219 + 235LYS HG159003 8.547 5.830 19.027 1.5561 1.3170 -0.6377 + 235LYS HG259004 8.537 5.790 19.211 1.0805 -0.4397 1.0899 + 235LYS CD59005 8.683 5.674 19.106 -0.5782 -0.4756 0.4767 + 235LYS HD159006 8.771 5.672 19.174 -1.2994 1.0963 1.5263 + 235LYS HD259007 8.727 5.672 19.004 -0.2929 0.7953 0.5571 + 235LYS CE59008 8.596 5.550 19.121 -1.0571 0.4623 0.1270 + 235LYS HE159009 8.519 5.561 19.041 0.5083 -0.5294 -1.6021 + 235LYS HE259010 8.550 5.541 19.221 0.4603 -1.9898 0.6735 + 235LYS NZ59011 8.680 5.432 19.084 0.4779 -0.3818 0.2470 + 235LYS HZ159012 8.691 5.421 18.981 -0.7201 0.1025 0.0514 + 235LYS HZ259013 8.642 5.345 19.124 0.3304 -1.0708 -1.3013 + 235LYS HZ359014 8.779 5.448 19.114 0.3701 2.4994 -0.5428 + 235LYS C59015 8.767 5.936 18.898 -0.1201 0.5205 -0.7789 + 235LYS O59016 8.774 5.832 18.834 -0.3346 0.8329 0.5537 + 236ALA N59017 8.731 6.052 18.842 0.4797 0.2373 0.9192 + 236ALA HN59018 8.732 6.136 18.896 -1.0228 2.5011 -2.2527 + 236ALA CA59019 8.704 6.065 18.699 0.5092 -0.4050 0.3412 + 236ALA HA59020 8.630 5.993 18.671 -1.1224 1.0831 0.6433 + 236ALA CB59021 8.645 6.208 18.680 -1.1361 -1.3019 -0.1472 + 236ALA HB159022 8.616 6.222 18.574 3.4996 0.8216 -1.4150 + 236ALA HB259023 8.725 6.285 18.694 -1.5973 0.0584 -3.8362 + 236ALA HB359024 8.567 6.227 18.757 -0.6412 0.1973 0.0110 + 236ALA C59025 8.817 6.030 18.607 -0.0490 -0.2227 -0.1112 + 236ALA O59026 8.788 6.006 18.490 0.1309 0.0184 -0.5349 + 237TRP N59027 8.944 6.036 18.657 -0.2489 0.0313 -0.0515 + 237TRP HN59028 8.959 6.074 18.748 1.5819 0.2145 -0.4076 + 237TRP CA59029 9.065 6.006 18.584 0.2062 0.7384 -0.4535 + 237TRP HA59030 9.043 6.023 18.479 -1.9188 -0.9155 -0.3422 + 237TRP CB59031 9.180 6.094 18.633 -0.4252 0.2018 -0.6559 + 237TRP HB159032 9.278 6.056 18.597 -1.1115 -2.1205 -0.2296 + 237TRP HB259033 9.176 6.082 18.743 -1.0101 2.9074 -0.3136 + 237TRP CG59034 9.165 6.242 18.609 0.3455 -0.1299 -0.1860 + 237TRP CD159035 9.194 6.351 18.690 -0.1808 -0.1450 0.1362 + 237TRP HD159036 9.235 6.342 18.789 0.3174 1.1412 0.0645 + 237TRP NE159037 9.183 6.470 18.622 -0.4784 -0.6099 0.4390 + 237TRP HE159038 9.196 6.566 18.636 -3.4180 0.0704 -0.7540 + 237TRP CE259039 9.149 6.447 18.490 -0.1169 0.2948 -0.8438 + 237TRP CD259040 9.147 6.307 18.480 -0.3565 -0.2941 0.4373 + 237TRP CE359041 9.125 6.259 18.348 0.5322 -0.2434 -0.2376 + 237TRP HE359042 9.127 6.152 18.342 1.4004 -0.4264 2.3327 + 237TRP CZ359043 9.103 6.345 18.242 -0.4003 -0.5134 -0.9224 + 237TRP HZ359044 9.088 6.297 18.146 1.5142 -0.3285 -1.3530 + 237TRP CZ259045 9.123 6.535 18.391 -0.2685 -0.7011 0.6421 + 237TRP HZ259046 9.127 6.642 18.405 -1.4880 -0.6126 0.4989 + 237TRP CH259047 9.100 6.486 18.259 -0.1368 1.0638 -0.0913 + 237TRP HH259048 9.092 6.538 18.164 -1.5498 0.3597 -0.3839 + 237TRP C59049 9.107 5.859 18.604 -0.0364 0.3363 0.1768 + 237TRP O59050 9.147 5.795 18.508 0.5476 0.5940 -0.1222 + 238ASP N59051 9.084 5.799 18.725 -0.1392 0.5079 -0.2594 + 238ASP HN59052 9.057 5.852 18.805 -1.5728 -1.0876 0.3733 + 238ASP CA59053 9.120 5.659 18.756 -0.5212 0.3568 0.1162 + 238ASP HA59054 9.224 5.644 18.734 0.2559 1.0671 2.8977 + 238ASP CB59055 9.091 5.639 18.908 0.6400 -0.2988 -0.0068 + 238ASP HB159056 9.080 5.531 18.931 -1.1440 0.2166 1.7941 + 238ASP HB259057 8.996 5.687 18.938 -0.0489 0.1620 -2.6528 + 238ASP CG59058 9.198 5.695 18.997 -0.3610 -0.4865 0.3950 + 238ASP OD159059 9.306 5.738 18.943 1.0231 -0.1907 -0.0120 + 238ASP OD259060 9.198 5.684 19.123 -0.0461 -0.2241 -0.3102 + 238ASP C59061 9.047 5.550 18.676 0.0360 0.1413 0.0745 + 238ASP O59062 9.094 5.450 18.622 -0.7490 0.0903 -0.1478 + 239ASP N59063 8.921 5.574 18.651 0.2373 0.6522 -0.1531 + 239ASP HN59064 8.877 5.651 18.698 0.0315 -0.3066 1.2790 + 239ASP CA59065 8.829 5.489 18.577 -0.8717 -0.7274 0.3690 + 239ASP HA59066 8.860 5.386 18.578 -0.9094 -0.8027 -2.0966 + 239ASP CB59067 8.686 5.500 18.629 0.1255 0.1479 -0.8390 + 239ASP HB159068 8.613 5.441 18.569 0.6116 -0.0367 -1.2515 + 239ASP HB259069 8.640 5.602 18.625 -0.8308 -0.3040 -1.8714 + 239ASP CG59070 8.669 5.461 18.776 0.4446 -0.8539 0.6984 + 239ASP OD159071 8.758 5.391 18.837 -0.3000 -1.7958 -1.0529 + 239ASP OD259072 8.555 5.490 18.824 -0.0627 -0.4619 0.2489 + 239ASP C59073 8.815 5.526 18.434 -0.1852 -0.4994 0.5079 + 239ASP O59074 8.748 5.458 18.359 0.3636 0.1342 0.4034 + 240HSD N59075 8.884 5.639 18.402 -0.5796 -0.9759 0.7505 + 240HSD HN59076 8.963 5.671 18.454 0.2583 -0.7965 -0.5644 + 240HSD CA59077 8.872 5.697 18.272 0.9034 -0.5645 0.1356 + 240HSD HA59078 8.770 5.725 18.253 1.2054 -0.2522 -1.1498 + 240HSD CB59079 8.966 5.825 18.277 0.2745 0.4498 0.1391 + 240HSD HB159080 9.072 5.798 18.256 1.3676 0.1020 5.0026 + 240HSD HB259081 8.953 5.868 18.378 -1.5363 0.1584 0.0653 + 240HSD ND159082 8.840 6.034 18.203 0.4986 0.5914 0.1323 + 240HSD HD159083 8.791 6.047 18.289 0.6034 0.1858 0.2512 + 240HSD CG59084 8.917 5.925 18.170 0.1549 -0.2124 0.0498 + 240HSD CE159085 8.804 6.090 18.084 0.4180 0.4343 -0.2624 + 240HSD HE159086 8.732 6.172 18.086 -0.0895 -0.0166 0.5351 + 240HSD NE259087 8.858 6.031 17.981 -0.9089 0.2304 -0.5504 + 240HSD CD259088 8.925 5.925 18.038 0.1621 0.5913 0.2527 + 240HSD HD259089 8.960 5.843 17.977 -1.1691 -0.5932 1.0135 + 240HSD C59090 8.911 5.611 18.152 -0.4878 0.4162 -0.3640 + 240HSD O59091 8.838 5.615 18.051 -0.5055 -0.5522 0.1365 + 241TRP N59092 9.018 5.529 18.159 -0.4220 0.2526 -0.2914 + 241TRP HN59093 9.078 5.529 18.238 1.3250 -1.0992 -1.5397 + 241TRP CA59094 9.054 5.442 18.052 -0.1387 0.4390 -0.0455 + 241TRP HA59095 9.079 5.516 17.977 0.5788 1.7198 1.4112 + 241TRP CB59096 9.176 5.355 18.104 -0.5637 0.2481 0.6531 + 241TRP HB159097 9.240 5.429 18.157 0.2689 0.0266 -0.0344 + 241TRP HB259098 9.249 5.331 18.024 0.6357 0.2506 1.7156 + 241TRP CG59099 9.151 5.244 18.205 0.7700 0.3691 -0.0004 + 241TRP CD159100 9.134 5.262 18.339 -0.0716 -0.1815 -0.2969 + 241TRP HD159101 9.141 5.352 18.399 0.3478 0.5651 -1.4390 + 241TRP NE159102 9.111 5.138 18.399 0.2917 0.8087 -0.0453 + 241TRP HE159103 9.105 5.121 18.495 -0.9372 -1.8387 -0.4853 + 241TRP CE259104 9.108 5.039 18.299 0.1588 -0.7024 -0.6455 + 241TRP CD259105 9.118 5.098 18.178 -0.2883 0.2319 0.2142 + 241TRP CE359106 9.099 5.020 18.062 -0.1838 0.6040 -0.2845 + 241TRP HE359107 9.101 5.060 17.962 0.8729 -0.5836 -0.7598 + 241TRP CZ359108 9.073 4.886 18.078 0.1936 0.5152 -0.3211 + 241TRP HZ359109 9.045 4.818 17.999 0.0457 0.3141 -0.0981 + 241TRP CZ259110 9.080 4.905 18.319 -0.6870 -0.9512 0.8664 + 241TRP HZ259111 9.076 4.884 18.425 -3.1750 1.6037 1.4071 + 241TRP CH259112 9.060 4.829 18.207 0.1458 0.0095 0.9551 + 241TRP HH259113 9.021 4.730 18.223 -1.7298 0.7102 0.8893 + 241TRP C59114 8.942 5.346 18.006 -0.1797 0.3284 -0.4931 + 241TRP O59115 8.946 5.304 17.888 -0.0403 0.4821 -0.0367 + 242ILE N59116 8.849 5.307 18.102 -0.1548 0.5155 0.4039 + 242ILE HN59117 8.840 5.354 18.190 -2.3060 0.2498 0.3837 + 242ILE CA59118 8.736 5.222 18.066 -0.6298 -0.5712 -0.6836 + 242ILE HA59119 8.784 5.138 18.017 1.3260 -0.4896 0.9270 + 242ILE CB59120 8.664 5.174 18.196 -0.1934 0.3886 0.3428 + 242ILE HB59121 8.643 5.267 18.254 0.9002 0.2650 0.9616 + 242ILE CG259122 8.526 5.104 18.165 0.3335 0.3683 0.2936 + 242ILE HG2159123 8.478 5.072 18.260 1.0396 2.8314 1.5741 + 242ILE HG2259124 8.536 5.016 18.097 0.6174 -2.3608 3.5610 + 242ILE HG2359125 8.451 5.165 18.111 0.6035 0.6006 0.1807 + 242ILE CG159126 8.750 5.097 18.293 -0.0771 -0.2388 -0.0218 + 242ILE HG1159127 8.840 5.158 18.315 0.8673 -0.7895 -2.1017 + 242ILE HG1259128 8.800 5.006 18.254 -2.3355 -2.4852 1.9467 + 242ILE CD59129 8.684 5.058 18.426 -0.0241 0.1406 0.2872 + 242ILE HD159130 8.640 5.148 18.473 -0.2315 -0.5658 1.5100 + 242ILE HD259131 8.769 5.028 18.492 -0.2490 0.2824 0.6447 + 242ILE HD359132 8.611 4.974 18.420 0.6237 -0.3732 -0.6470 + 242ILE C59133 8.642 5.290 17.962 -0.4727 -0.1965 -0.5170 + 242ILE O59134 8.582 5.231 17.872 0.4236 0.1368 0.0702 + 243PHE N59135 8.637 5.425 17.964 0.6163 -0.1303 -0.6984 + 243PHE HN59136 8.696 5.476 18.026 0.4848 1.1421 -1.5890 + 243PHE CA59137 8.549 5.511 17.887 0.7711 0.0001 -0.4463 + 243PHE HA59138 8.459 5.459 17.860 0.3321 0.8042 -0.5637 + 243PHE CB59139 8.514 5.637 17.973 0.3937 -0.3704 -0.0859 + 243PHE HB159140 8.448 5.711 17.921 1.4829 0.8856 0.2497 + 243PHE HB259141 8.607 5.687 18.006 0.1117 1.6345 -2.0379 + 243PHE CG59142 8.439 5.583 18.093 0.2164 0.1333 -0.3130 + 243PHE CD159143 8.311 5.520 18.072 0.3210 0.6164 -0.2128 + 243PHE HD159144 8.280 5.502 17.970 0.9149 -1.8120 -0.0443 + 243PHE CE159145 8.237 5.475 18.187 0.8864 0.4247 0.1909 + 243PHE HE159146 8.142 5.430 18.166 0.0991 0.8226 2.6191 + 243PHE CZ59147 8.286 5.480 18.313 0.8521 0.1372 -0.3586 + 243PHE HZ59148 8.236 5.440 18.400 3.4468 0.3476 1.3274 + 243PHE CD259149 8.493 5.581 18.225 -0.1879 0.8784 -0.0163 + 243PHE HD259150 8.593 5.617 18.240 0.5439 -0.6554 -0.9384 + 243PHE CE259151 8.416 5.533 18.333 0.2926 0.5370 0.1020 + 243PHE HE259152 8.456 5.531 18.433 0.1192 2.9180 0.2714 + 243PHE C59153 8.607 5.556 17.764 -0.0813 0.0218 0.2879 + 243PHE O59154 8.552 5.633 17.686 -0.3610 0.2566 0.1652 + 244TRP N59155 8.728 5.502 17.727 -0.4381 0.0865 0.0939 + 244TRP HN59156 8.788 5.479 17.803 1.3270 1.8497 -0.6688 + 244TRP CA59157 8.785 5.488 17.596 0.2186 -0.4849 0.2020 + 244TRP HA59158 8.718 5.539 17.529 0.0443 1.0460 1.5074 + 244TRP CB59159 8.924 5.552 17.587 -0.1982 0.4636 -0.5199 + 244TRP HB159160 8.981 5.526 17.495 1.3103 0.7290 0.3061 + 244TRP HB259161 8.984 5.520 17.674 -0.5858 -1.0188 -0.7783 + 244TRP CG59162 8.914 5.700 17.603 -0.4702 -0.9301 0.3484 + 244TRP CD159163 8.900 5.783 17.714 -0.6446 -0.3484 0.9393 + 244TRP HD159164 8.887 5.748 17.815 -0.8491 0.7479 1.3042 + 244TRP NE159165 8.902 5.921 17.674 0.7084 0.7269 -0.1042 + 244TRP HE159166 8.884 5.995 17.735 0.3047 -0.4182 1.2356 + 244TRP CE259167 8.910 5.923 17.531 -0.1646 0.5570 -0.1209 + 244TRP CD259168 8.910 5.790 17.484 0.6081 0.2913 -0.1702 + 244TRP CE359169 8.913 5.769 17.341 -0.2377 -0.4859 0.1179 + 244TRP HE359170 8.922 5.666 17.309 -1.0552 -0.3977 -0.4270 + 244TRP CZ359171 8.922 5.881 17.255 0.0798 -0.6867 -0.3072 + 244TRP HZ359172 8.933 5.866 17.148 -1.5641 1.3285 -0.8191 + 244TRP CZ259173 8.915 6.027 17.444 -0.0411 -0.8246 -0.0874 + 244TRP HZ259174 8.905 6.128 17.481 0.8655 -1.1126 1.0025 + 244TRP CH259175 8.928 6.011 17.314 0.3102 0.2534 -0.3929 + 244TRP HH259176 8.923 6.093 17.244 -0.6057 0.1491 -0.4708 + 244TRP C59177 8.796 5.343 17.549 -0.1654 -0.2351 -0.6784 + 244TRP O59178 8.750 5.309 17.439 0.0132 -0.2449 -0.2618 + 245VAL N59179 8.864 5.250 17.628 -0.0013 -0.0187 1.1950 + 245VAL HN59180 8.886 5.274 17.722 0.0192 1.0237 0.9378 + 245VAL CA59181 8.889 5.108 17.592 -0.3285 -0.5047 -0.0400 + 245VAL HA59182 8.952 5.112 17.504 1.0788 0.6103 0.9757 + 245VAL CB59183 8.971 5.026 17.698 -0.3595 -0.0871 -0.3991 + 245VAL HB59184 8.940 5.042 17.803 0.0157 0.1964 -0.3261 + 245VAL CG159185 8.972 4.876 17.677 0.2712 0.5281 -0.8935 + 245VAL HG1159186 8.869 4.842 17.699 -0.4491 3.0685 0.0225 + 245VAL HG1259187 9.050 4.822 17.733 -0.4040 0.7553 0.2854 + 245VAL HG1359188 9.003 4.869 17.570 2.0612 0.9647 -0.4292 + 245VAL CG259189 9.114 5.086 17.695 0.1919 -0.4073 -0.0442 + 245VAL HG2159190 9.118 5.187 17.742 1.9264 0.2192 -1.4282 + 245VAL HG2259191 9.146 5.102 17.590 1.7894 0.8437 0.5844 + 245VAL HG2359192 9.185 5.019 17.748 0.9842 -1.0420 -1.8381 + 245VAL C59193 8.751 5.039 17.558 -0.1063 0.5590 -0.2719 + 245VAL O59194 8.745 4.959 17.469 -0.0752 -0.4317 0.6225 + 246GLY N59195 8.648 5.063 17.638 -0.1573 -0.0780 0.2874 + 246GLY HN59196 8.654 5.132 17.709 0.8960 0.1269 0.0123 + 246GLY CA59197 8.518 4.993 17.625 -0.2354 0.0838 0.0236 + 246GLY HA159198 8.473 5.011 17.722 1.3567 0.0262 0.8058 + 246GLY HA259199 8.531 4.887 17.617 -2.4845 -0.1348 -1.3713 + 246GLY C59200 8.436 5.048 17.504 0.3900 0.0348 0.5381 + 246GLY O59201 8.392 4.966 17.422 -0.3789 0.0779 0.0555 + 247PRO N59202 8.424 5.178 17.479 -0.5729 0.2474 0.3042 + 247PRO CD59203 8.398 5.282 17.576 -0.5457 -0.3212 0.3847 + 247PRO HD159204 8.488 5.329 17.620 -1.0266 0.8826 0.1298 + 247PRO HD259205 8.346 5.243 17.666 0.1002 3.0100 2.3838 + 247PRO CA59206 8.369 5.224 17.350 0.1579 0.0511 -0.4079 + 247PRO HA59207 8.272 5.180 17.337 0.5911 -0.5107 -2.0584 + 247PRO CB59208 8.371 5.383 17.366 0.2549 0.2514 -0.6488 + 247PRO HB159209 8.298 5.420 17.291 0.3362 -0.8719 -1.3149 + 247PRO HB259210 8.470 5.430 17.349 0.4803 -0.1808 -0.5596 + 247PRO CG59211 8.322 5.390 17.511 0.2322 -0.6246 0.4536 + 247PRO HG159212 8.344 5.494 17.544 0.5905 -0.6465 0.2994 + 247PRO HG259213 8.215 5.365 17.522 0.0569 0.1851 0.6751 + 247PRO C59214 8.445 5.193 17.226 1.2551 0.3983 0.2518 + 247PRO O59215 8.377 5.165 17.126 0.0885 0.1967 0.1750 + 248PHE N59216 8.573 5.195 17.231 -0.1281 -0.1967 -0.1690 + 248PHE HN59217 8.616 5.227 17.316 -1.8408 -0.7960 0.9808 + 248PHE CA59218 8.659 5.133 17.139 0.2737 -0.2288 0.0902 + 248PHE HA59219 8.643 5.182 17.044 0.8539 2.3036 1.2342 + 248PHE CB59220 8.802 5.154 17.172 -0.5469 0.0035 -0.1365 + 248PHE HB159221 8.863 5.088 17.107 0.3785 1.2703 -0.6067 + 248PHE HB259222 8.831 5.135 17.277 0.8136 -0.1350 -0.5231 + 248PHE CG59223 8.859 5.290 17.130 -0.1926 -0.0388 -0.4565 + 248PHE CD159224 8.779 5.393 17.069 -0.5938 0.2847 0.5849 + 248PHE HD159225 8.672 5.391 17.061 -0.6535 -1.0966 1.3270 + 248PHE CE159226 8.832 5.516 17.029 1.0816 -0.0078 0.0317 + 248PHE HE159227 8.769 5.580 16.968 -2.0280 -1.7674 1.2047 + 248PHE CZ59228 8.969 5.532 17.035 -0.7389 0.4960 0.7507 + 248PHE HZ59229 9.027 5.615 16.996 -2.6890 0.9285 -1.5049 + 248PHE CD259230 8.995 5.310 17.138 0.7898 -0.7553 0.2547 + 248PHE HD259231 9.067 5.240 17.180 1.0862 0.7733 2.5052 + 248PHE CE259232 9.047 5.435 17.096 0.1276 0.5013 -0.2472 + 248PHE HE259233 9.152 5.454 17.107 -0.1534 1.1590 1.6761 + 248PHE C59234 8.635 4.985 17.114 0.5003 0.0548 0.5277 + 248PHE O59235 8.624 4.941 17.001 -0.0996 0.4139 0.8319 + 249VAL N59236 8.619 4.896 17.214 -0.5100 0.3970 0.7543 + 249VAL HN59237 8.611 4.924 17.309 -4.0842 1.9623 0.1480 + 249VAL CA59238 8.613 4.752 17.184 0.5225 -0.4773 0.5023 + 249VAL HA59239 8.686 4.718 17.112 -0.3002 2.7120 -2.1104 + 249VAL CB59240 8.647 4.675 17.308 -0.2519 0.0477 0.2753 + 249VAL HB59241 8.597 4.711 17.400 2.0089 0.0045 1.5924 + 249VAL CG159242 8.610 4.520 17.304 -0.6820 -0.6332 -0.7982 + 249VAL HG1159243 8.499 4.525 17.306 -0.6320 1.4115 0.7860 + 249VAL HG1259244 8.652 4.462 17.389 1.5573 2.0498 0.1005 + 249VAL HG1359245 8.647 4.473 17.211 0.3376 2.5976 -2.1897 + 249VAL CG259246 8.797 4.694 17.325 0.2849 0.8197 0.3117 + 249VAL HG2159247 8.816 4.802 17.337 0.4328 0.9666 -1.0563 + 249VAL HG2259248 8.844 4.664 17.229 -0.1557 0.6553 0.1457 + 249VAL HG2359249 8.838 4.629 17.405 0.0628 -0.7828 -0.8202 + 249VAL C59250 8.470 4.717 17.134 0.3021 -0.1861 -0.4914 + 249VAL O59251 8.449 4.637 17.047 0.5011 -0.1655 -0.0539 + 250GLY N59252 8.366 4.784 17.180 0.6731 -1.4335 -0.7598 + 250GLY HN59253 8.371 4.852 17.252 0.2269 -1.4283 -0.7301 + 250GLY CA59254 8.230 4.764 17.132 -0.0067 0.1469 0.0022 + 250GLY HA159255 8.162 4.832 17.180 -1.1284 -0.6073 -0.4958 + 250GLY HA259256 8.217 4.657 17.133 0.5657 -0.0203 3.9389 + 250GLY C59257 8.214 4.799 16.986 0.5372 0.0899 0.1427 + 250GLY O59258 8.145 4.722 16.916 0.1499 -0.3333 0.1124 + 251ALA N59259 8.278 4.907 16.937 0.6944 1.0435 -0.1383 + 251ALA HN59260 8.323 4.970 17.000 -0.7099 2.1605 -0.1936 + 251ALA CA59261 8.280 4.944 16.793 0.1541 0.1066 -0.4510 + 251ALA HA59262 8.174 4.943 16.773 -0.4236 -1.5030 2.2929 + 251ALA CB59263 8.337 5.089 16.785 0.9714 -0.4619 -0.5521 + 251ALA HB159264 8.436 5.082 16.835 0.3294 0.7438 0.9607 + 251ALA HB259265 8.280 5.161 16.848 0.3427 1.0435 -2.7553 + 251ALA HB359266 8.349 5.138 16.686 -0.2102 1.8942 0.3882 + 251ALA C59267 8.365 4.855 16.710 0.4193 0.4259 0.3628 + 251ALA O59268 8.335 4.815 16.596 -0.4455 0.7798 0.2191 + 252LEU N59269 8.473 4.798 16.770 -0.2907 -0.2536 0.1248 + 252LEU HN59270 8.489 4.839 16.859 0.9389 0.0663 -0.2220 + 252LEU CA59271 8.568 4.705 16.710 -0.7668 -0.1578 -0.3083 + 252LEU HA59272 8.594 4.733 16.609 -0.8476 -1.1229 -0.6007 + 252LEU CB59273 8.693 4.696 16.803 0.2360 -0.1414 0.4758 + 252LEU HB159274 8.664 4.667 16.907 2.4727 1.3168 1.5854 + 252LEU HB259275 8.731 4.798 16.825 0.5468 -0.2695 0.5419 + 252LEU CG59276 8.814 4.613 16.756 -0.2885 0.7485 -0.0032 + 252LEU HG59277 8.779 4.514 16.719 -0.7754 1.3578 -1.2293 + 252LEU CD159278 8.874 4.668 16.623 0.6316 0.2946 0.3338 + 252LEU HD1159279 8.915 4.769 16.642 -1.8070 2.0628 -2.7555 + 252LEU HD1259280 8.789 4.668 16.551 0.2890 0.8511 0.7382 + 252LEU HD1359281 8.955 4.603 16.583 1.7088 0.7290 1.7303 + 252LEU CD259282 8.920 4.605 16.861 -0.6686 0.4655 -0.2332 + 252LEU HD2159283 9.008 4.559 16.809 1.2389 1.7476 1.7112 + 252LEU HD2259284 8.884 4.556 16.954 -3.2999 1.3635 -0.6808 + 252LEU HD2359285 8.950 4.710 16.877 2.5862 -0.3562 -0.1307 + 252LEU C59286 8.502 4.571 16.685 -0.5099 -1.3690 -0.4820 + 252LEU O59287 8.490 4.518 16.577 -0.4251 0.1820 -0.4372 + 253ALA N59288 8.436 4.525 16.794 -0.4151 0.8254 -0.1571 + 253ALA HN59289 8.451 4.559 16.886 1.7303 0.4418 -0.3125 + 253ALA CA59290 8.339 4.416 16.796 0.6495 -0.2680 -1.1803 + 253ALA HA59291 8.393 4.330 16.759 -0.7591 -1.0366 -1.5411 + 253ALA CB59292 8.292 4.382 16.940 -0.0606 0.5220 0.7331 + 253ALA HB159293 8.385 4.383 17.001 2.1537 0.8345 -2.4195 + 253ALA HB259294 8.242 4.283 16.946 -1.4823 1.2040 0.5606 + 253ALA HB359295 8.224 4.463 16.975 -0.7519 0.0722 0.4517 + 253ALA C59296 8.218 4.419 16.700 -0.2660 0.0318 0.3336 + 253ALA O59297 8.192 4.328 16.619 0.1222 0.1621 -0.3853 + 254ALA N59298 8.152 4.534 16.697 0.3174 -0.9822 0.1218 + 254ALA HN59299 8.183 4.605 16.760 0.8953 -0.1629 -1.0562 + 254ALA CA59300 8.042 4.558 16.600 0.0479 -0.6513 -0.0322 + 254ALA HA59301 7.975 4.474 16.595 0.0415 -0.5953 -1.0959 + 254ALA CB59302 7.966 4.691 16.641 -0.2473 0.4455 0.5819 + 254ALA HB159303 8.038 4.775 16.652 0.2841 -0.0300 0.7656 + 254ALA HB259304 7.914 4.674 16.738 -1.9057 1.0807 -0.1591 + 254ALA HB359305 7.885 4.723 16.571 -2.0810 -2.0048 1.4495 + 254ALA C59306 8.077 4.574 16.452 0.0156 0.6177 -0.1255 + 254ALA O59307 7.997 4.535 16.370 0.2819 -0.4404 0.3504 + 255ALA N59308 8.195 4.629 16.415 -0.2185 0.1775 0.1970 + 255ALA HN59309 8.249 4.667 16.490 0.7279 -0.3393 -0.2011 + 255ALA CA59310 8.245 4.639 16.277 0.0505 0.0169 -0.2916 + 255ALA HA59311 8.170 4.689 16.218 -0.4395 2.9788 2.6068 + 255ALA CB59312 8.379 4.718 16.282 -0.0606 -0.1927 0.6034 + 255ALA HB159313 8.460 4.670 16.341 1.7592 2.1298 0.1263 + 255ALA HB259314 8.364 4.814 16.337 0.4363 -0.0939 0.5726 + 255ALA HB359315 8.414 4.746 16.180 0.8022 -0.4665 0.8153 + 255ALA C59316 8.273 4.501 16.218 0.0499 0.2394 0.0268 + 255ALA O59317 8.241 4.474 16.099 -0.0537 0.2805 0.4110 + 256ALA N59318 8.334 4.412 16.299 0.5971 0.4004 -0.4533 + 256ALA HN59319 8.382 4.442 16.381 0.0373 0.5443 -0.1701 + 256ALA CA59320 8.360 4.264 16.273 -0.3359 -0.9672 -0.1700 + 256ALA HA59321 8.404 4.249 16.176 -3.1073 0.6456 -1.8017 + 256ALA CB59322 8.440 4.204 16.389 0.0244 0.0137 -0.4405 + 256ALA HB159323 8.418 4.231 16.495 -1.1107 -1.1775 -0.3440 + 256ALA HB259324 8.549 4.222 16.385 0.0341 0.0680 -0.0613 + 256ALA HB359325 8.427 4.093 16.385 -2.3183 0.1110 1.7154 + 256ALA C59326 8.225 4.193 16.252 0.6696 0.2277 -0.1582 + 256ALA O59327 8.196 4.129 16.148 -0.2733 0.3077 0.1113 + 257TYR N59328 8.127 4.215 16.343 0.0956 0.5856 0.0050 + 257TYR HN59329 8.143 4.265 16.428 -0.9932 4.0465 -1.6639 + 257TYR CA59330 7.992 4.159 16.333 0.4428 0.9185 0.2931 + 257TYR HA59331 8.001 4.053 16.318 1.7699 1.2203 -1.3899 + 257TYR CB59332 7.918 4.187 16.470 0.6246 -0.0518 -0.4478 + 257TYR HB159333 7.936 4.290 16.506 -0.9599 1.2887 -3.1742 + 257TYR HB259334 7.970 4.114 16.535 -0.8440 -1.8331 -1.1921 + 257TYR CG59335 7.771 4.153 16.477 -0.3708 0.5312 0.0530 + 257TYR CD159336 7.736 4.023 16.444 0.5324 0.3516 -0.1357 + 257TYR HD159337 7.808 3.947 16.419 1.3210 1.3624 -1.0496 + 257TYR CE159338 7.602 3.986 16.432 0.2924 0.2831 0.0950 + 257TYR HE159339 7.566 3.893 16.391 1.5284 -0.8587 1.4760 + 257TYR CZ59340 7.500 4.077 16.479 0.0023 -0.0718 -0.3768 + 257TYR OH59341 7.363 4.054 16.472 -0.3668 0.2203 -0.2719 + 257TYR HH59342 7.308 4.130 16.493 -2.6605 -1.3519 -0.2324 + 257TYR CD259343 7.675 4.240 16.510 0.5285 -0.4171 0.1521 + 257TYR HD259344 7.698 4.342 16.535 -1.0207 0.0365 -0.1953 + 257TYR CE259345 7.535 4.204 16.515 0.0848 -0.1285 0.0088 + 257TYR HE259346 7.466 4.285 16.535 2.4019 2.3949 -1.5487 + 257TYR C59347 7.909 4.195 16.210 -0.1277 -0.5127 -0.0478 + 257TYR O59348 7.877 4.115 16.129 0.6371 0.7079 -0.3251 + 258HSD N59349 7.890 4.332 16.195 0.7803 0.8860 -0.1613 + 258HSD HN59350 7.921 4.402 16.259 -0.3723 0.3617 1.0003 + 258HSD CA59351 7.809 4.388 16.082 0.3554 -0.3842 0.0790 + 258HSD HA59352 7.726 4.319 16.079 -0.6072 0.7016 0.8720 + 258HSD CB59353 7.756 4.532 16.101 -0.5056 -0.1667 -0.0957 + 258HSD HB159354 7.833 4.613 16.102 -1.5864 0.8844 -0.4085 + 258HSD HB259355 7.702 4.533 16.198 1.0809 2.2076 0.8750 + 258HSD ND159356 7.692 4.631 15.887 -0.6883 -0.6283 0.6569 + 258HSD HD159357 7.784 4.654 15.858 -0.7477 -2.5112 -1.2977 + 258HSD CG59358 7.651 4.574 16.004 -0.8334 -0.1596 0.2921 + 258HSD CE159359 7.588 4.697 15.833 -0.2117 -0.0992 0.3489 + 258HSD HE159360 7.600 4.734 15.731 3.1504 -2.4053 -0.2219 + 258HSD NE259361 7.485 4.703 15.916 0.3178 0.1169 0.2785 + 258HSD CD259362 7.528 4.619 16.025 0.7206 0.1462 0.1907 + 258HSD HD259363 7.468 4.594 16.112 1.5676 -0.8425 0.5043 + 258HSD C59364 7.887 4.381 15.947 0.4104 0.0993 -0.0847 + 258HSD O59365 7.837 4.336 15.843 -0.7588 0.1161 0.1831 + 259GLN N59366 8.009 4.430 15.934 0.4611 -0.0599 0.4251 + 259GLN HN59367 8.052 4.456 16.020 0.5450 -1.7488 0.9252 + 259GLN CA59368 8.074 4.452 15.804 0.2257 0.2908 -0.5201 + 259GLN HA59369 8.005 4.505 15.740 0.1051 3.4459 1.9133 + 259GLN CB59370 8.199 4.541 15.785 -0.2855 0.0588 0.4466 + 259GLN HB159371 8.269 4.530 15.870 0.2960 -0.4030 -0.0832 + 259GLN HB259372 8.169 4.648 15.795 1.9828 1.0002 -1.8032 + 259GLN CG59373 8.281 4.525 15.653 0.0138 -0.0780 0.3581 + 259GLN HG159374 8.213 4.531 15.565 -1.5132 -2.3491 1.2944 + 259GLN HG259375 8.337 4.430 15.667 0.0892 -0.0404 0.3080 + 259GLN CD59376 8.381 4.644 15.627 -0.4006 -0.5578 0.0172 + 259GLN OE159377 8.499 4.634 15.660 -0.3553 -0.1824 -0.1506 + 259GLN NE259378 8.334 4.756 15.565 0.0472 0.0614 0.0267 + 259GLN HE2159379 8.401 4.830 15.548 -0.5557 0.4477 -0.7399 + 259GLN HE2259380 8.236 4.764 15.549 -0.0727 1.9814 1.3799 + 259GLN C59381 8.104 4.313 15.739 0.4170 0.4446 -0.3309 + 259GLN O59382 8.077 4.290 15.621 -0.1919 0.1035 0.5121 + 260TYR N59383 8.144 4.218 15.822 0.5470 0.4584 0.1373 + 260TYR HN59384 8.156 4.237 15.919 0.2255 0.8698 0.0993 + 260TYR CA59385 8.202 4.088 15.783 -0.6611 0.0894 -0.1493 + 260TYR HA59386 8.219 4.076 15.677 2.1697 0.5861 0.1682 + 260TYR CB59387 8.336 4.061 15.851 -0.4182 -0.8570 0.1187 + 260TYR HB159388 8.365 3.955 15.832 1.6187 -0.5113 1.0725 + 260TYR HB259389 8.334 4.064 15.962 -1.0557 -2.1479 0.1599 + 260TYR CG59390 8.446 4.154 15.799 -0.0776 -0.2454 -0.0074 + 260TYR CD159391 8.454 4.277 15.860 -0.3947 -0.0587 0.6070 + 260TYR HD159392 8.390 4.303 15.943 -1.9903 -1.2231 -0.2271 + 260TYR CE159393 8.566 4.361 15.833 0.0039 0.1215 -0.1664 + 260TYR HE159394 8.577 4.460 15.876 -0.2087 0.2515 -0.4109 + 260TYR CZ59395 8.650 4.332 15.727 0.2924 0.0949 -0.2948 + 260TYR OH59396 8.744 4.422 15.668 0.2711 0.4607 -0.2210 + 260TYR HH59397 8.738 4.514 15.694 2.3461 0.6827 -0.3881 + 260TYR CD259398 8.532 4.122 15.695 -0.5865 -0.8691 -0.6736 + 260TYR HD259399 8.516 4.031 15.638 3.4042 -2.0569 -0.2321 + 260TYR CE259400 8.636 4.209 15.662 0.0739 0.0632 -0.5172 + 260TYR HE259401 8.706 4.177 15.586 -0.4220 -0.3818 -0.7954 + 260TYR C59402 8.111 3.974 15.811 -0.6056 -0.3562 0.1992 + 260TYR O59403 8.073 3.904 15.718 -0.5613 0.1530 -0.4850 + 261ILE N59404 8.082 3.955 15.937 -0.8756 0.1416 -0.4112 + 261ILE HN59405 8.096 4.023 16.008 -0.4117 1.4617 -1.7292 + 261ILE CA59406 8.007 3.831 15.979 -0.9048 0.1702 -0.1459 + 261ILE HA59407 8.069 3.751 15.940 2.5424 2.3204 0.4455 + 261ILE CB59408 8.001 3.802 16.132 0.5502 -0.0933 1.0461 + 261ILE HB59409 7.953 3.886 16.185 -2.8929 -0.5708 -1.0501 + 261ILE CG259410 7.920 3.673 16.155 0.1798 -0.0065 -0.2244 + 261ILE HG2159411 7.918 3.640 16.261 -0.6852 -1.6228 -0.7129 + 261ILE HG2259412 7.963 3.593 16.091 -0.5980 0.0225 -0.8041 + 261ILE HG2359413 7.814 3.695 16.130 -0.1530 -0.1109 1.0050 + 261ILE CG159414 8.147 3.795 16.183 0.4564 -0.3252 0.7716 + 261ILE HG1159415 8.198 3.886 16.146 0.8543 -0.7478 0.2618 + 261ILE HG1259416 8.199 3.706 16.140 -2.2617 -1.3034 -0.6944 + 261ILE CD59417 8.145 3.785 16.335 -0.7219 -0.4430 0.5417 + 261ILE HD159418 8.069 3.850 16.384 -0.5266 -1.0164 1.6163 + 261ILE HD259419 8.247 3.808 16.372 -0.6734 0.0507 0.1186 + 261ILE HD359420 8.120 3.680 16.361 0.2368 -0.1522 2.8920 + 261ILE C59421 7.875 3.820 15.910 -0.0383 -0.0029 -0.3692 + 261ILE O59422 7.840 3.723 15.844 -0.4986 -0.4007 0.6505 + 262LEU N59423 7.800 3.934 15.905 0.6435 -0.3237 0.0823 + 262LEU HN59424 7.834 4.014 15.954 -0.0747 -0.7024 1.2511 + 262LEU CA59425 7.671 3.934 15.844 0.1129 -0.0769 -0.3630 + 262LEU HA59426 7.619 3.841 15.859 1.0457 -0.5773 -0.1322 + 262LEU CB59427 7.584 4.046 15.909 0.2517 -0.0514 0.5906 + 262LEU HB159428 7.496 4.064 15.844 -0.5088 2.0333 2.0975 + 262LEU HB259429 7.653 4.133 15.911 1.9005 -1.2232 -1.1850 + 262LEU CG59430 7.539 4.021 16.057 -0.5429 -1.0126 0.4500 + 262LEU HG59431 7.626 4.033 16.125 0.0138 -1.1029 -0.2372 + 262LEU CD159432 7.434 4.128 16.098 0.0326 0.0839 -0.6441 + 262LEU HD1159433 7.481 4.229 16.093 0.5849 -0.1618 -0.5511 + 262LEU HD1259434 7.395 4.112 16.201 -0.2163 0.5113 -0.6712 + 262LEU HD1359435 7.352 4.122 16.025 0.5003 1.0324 -1.2765 + 262LEU CD259436 7.474 3.885 16.079 0.6353 -0.8723 0.5271 + 262LEU HD2159437 7.381 3.874 16.019 -0.0885 -0.9223 1.6320 + 262LEU HD2259438 7.436 3.889 16.183 0.4979 1.5106 0.4576 + 262LEU HD2359439 7.548 3.803 16.075 -1.3166 -2.7331 0.5495 + 262LEU C59440 7.675 3.956 15.693 -0.2818 -0.2736 -0.5824 + 262LEU O59441 7.574 3.934 15.627 0.5844 -0.0132 -0.1092 + 263ARG N59442 7.786 4.018 15.648 -0.0757 -0.0012 -0.0851 + 263ARG HN59443 7.866 4.005 15.706 0.2477 0.3518 -0.4432 + 263ARG CA59444 7.788 4.103 15.526 -0.3018 -0.2486 -0.4515 + 263ARG HA59445 7.864 4.174 15.553 0.1539 0.1479 -2.6044 + 263ARG CB59446 7.832 4.025 15.395 0.1979 0.6734 0.2742 + 263ARG HB159447 7.813 4.096 15.312 -2.5269 0.8103 0.9318 + 263ARG HB259448 7.755 3.946 15.384 -0.3465 1.3757 -1.1738 + 263ARG CG59449 7.960 3.951 15.388 -0.0961 0.8975 0.0596 + 263ARG HG159450 7.967 3.876 15.306 0.1576 1.9996 -0.9606 + 263ARG HG259451 7.969 3.903 15.488 0.4262 0.7111 -0.0724 + 263ARG CD59452 8.077 4.046 15.379 0.3632 0.0736 0.1831 + 263ARG HD159453 8.079 4.114 15.467 0.3566 0.0438 0.2064 + 263ARG HD259454 8.057 4.117 15.296 -1.4202 -1.1205 -0.4873 + 263ARG NE59455 8.212 3.975 15.358 -0.0207 0.3669 0.2237 + 263ARG HE59456 8.218 3.877 15.338 -2.3242 0.2697 -0.2795 + 263ARG CZ59457 8.328 4.038 15.347 -0.0842 0.1718 -0.3476 + 263ARG NH159458 8.338 4.166 15.363 0.2860 0.4875 0.1004 + 263ARG HH1159459 8.254 4.219 15.355 -0.3757 -0.7832 -2.6584 + 263ARG HH1259460 8.422 4.213 15.335 -0.4270 1.6699 -0.1307 + 263ARG NH259461 8.440 3.975 15.319 0.1705 -0.2007 -0.5919 + 263ARG HH2159462 8.423 3.884 15.282 -1.0742 -0.3283 0.2127 + 263ARG HH2259463 8.511 4.033 15.281 -1.4585 2.4516 0.1412 + 263ARG C59464 7.658 4.182 15.509 -0.2375 -0.9085 0.3865 + 263ARG O59465 7.585 4.156 15.415 0.0391 -0.7188 -0.1817 + 264ALA N59466 7.624 4.279 15.592 -0.0018 0.6941 0.0268 + 264ALA HN59467 7.672 4.314 15.672 -2.7249 3.3760 0.6813 + 264ALA CA59468 7.500 4.363 15.582 0.3489 0.5071 0.9902 + 264ALA HA59469 7.434 4.307 15.517 -0.6985 0.2059 2.2861 + 264ALA CB59470 7.446 4.374 15.725 -0.4117 -0.0308 0.2205 + 264ALA HB159471 7.412 4.275 15.763 1.4813 -0.0335 2.0473 + 264ALA HB259472 7.351 4.432 15.727 -1.1974 -1.2784 2.0139 + 264ALA HB359473 7.510 4.421 15.802 -1.7059 -0.8488 1.8578 + 264ALA C59474 7.515 4.503 15.516 0.3341 0.2514 0.0136 + 264ALA O59475 7.417 4.579 15.498 -0.5378 0.8235 0.1152 + 265GLY N59476 7.633 4.542 15.475 -1.4901 -0.2176 -0.3801 + 265GLY HN59477 7.709 4.478 15.468 -0.6547 0.8134 -0.9779 + 265GLY CA59478 7.673 4.683 15.432 -0.3905 0.5959 0.4547 + 265GLY HA159479 7.778 4.686 15.407 -0.7876 -0.0354 -1.4536 + 265GLY HA259480 7.650 4.745 15.517 -2.0813 -2.2780 2.2880 + 265GLY C59481 7.609 4.749 15.309 -0.4361 -0.3966 -0.8540 + 265GLY O59482 7.647 4.863 15.275 0.0269 -0.0962 -0.7897 + 266ALA N59483 7.530 4.674 15.233 -0.9829 0.0071 0.1628 + 266ALA HN59484 7.516 4.579 15.262 -0.2751 0.2370 1.3286 + 266ALA CA59485 7.452 4.729 15.120 0.1761 -0.1497 -0.6824 + 266ALA HA59486 7.460 4.836 15.112 -0.1493 -0.0201 0.4963 + 266ALA CB59487 7.485 4.660 14.991 -0.2656 -0.7110 -0.6117 + 266ALA HB159488 7.433 4.715 14.910 -0.4948 1.0586 0.6890 + 266ALA HB259489 7.431 4.562 14.983 -0.2969 -0.7350 -0.1207 + 266ALA HB359490 7.591 4.642 14.965 0.2317 -1.0045 1.4346 + 266ALA C59491 7.302 4.717 15.144 0.1581 0.8405 0.2644 + 266ALA O59492 7.222 4.748 15.052 -0.9994 -0.0772 -0.4677 + 267ILE N59493 7.259 4.678 15.269 -0.2946 0.0290 -0.4437 + 267ILE HN59494 7.327 4.657 15.339 2.0891 1.1823 -2.2744 + 267ILE CA59495 7.120 4.660 15.292 0.1014 0.8149 1.1590 + 267ILE HA59496 7.073 4.635 15.198 1.2693 -2.9655 1.4497 + 267ILE CB59497 7.076 4.529 15.353 0.3339 0.1526 -0.2881 + 267ILE HB59498 7.107 4.525 15.460 0.8707 0.9038 -0.4093 + 267ILE CG259499 6.919 4.519 15.349 0.8775 0.2793 0.4703 + 267ILE HG2159500 6.889 4.509 15.242 -1.3977 -0.0741 1.0921 + 267ILE HG2259501 6.861 4.599 15.401 -0.0832 0.0055 -0.1490 + 267ILE HG2359502 6.887 4.430 15.407 0.6637 -0.4306 -0.6996 + 267ILE CG159503 7.141 4.407 15.282 -0.1248 -0.3403 -0.3843 + 267ILE HG1159504 7.251 4.425 15.272 -0.5835 3.1904 -0.4021 + 267ILE HG1259505 7.100 4.413 15.179 1.3831 1.2348 -0.9466 + 267ILE CD59506 7.113 4.279 15.352 -0.4401 -0.1880 -0.6155 + 267ILE HD159507 7.141 4.192 15.289 -0.7529 -0.2208 -0.7119 + 267ILE HD259508 7.004 4.264 15.370 -0.7483 1.7201 -0.7347 + 267ILE HD359509 7.167 4.281 15.448 1.2186 0.8622 -1.5294 + 267ILE C59510 7.054 4.775 15.360 -0.6672 -0.6416 0.3103 + 267ILE O59511 7.090 4.808 15.472 -0.7070 0.2921 -0.6057 + 268LYS N59512 6.958 4.842 15.290 -0.0478 0.1976 -0.5962 + 268LYS HN59513 6.937 4.806 15.200 -4.3395 -1.0274 0.6542 + 268LYS CA59514 6.883 4.953 15.348 -0.8735 -0.1996 0.3746 + 268LYS HA59515 6.956 5.016 15.397 1.2842 -1.6494 -0.7999 + 268LYS CB59516 6.804 5.035 15.234 0.3985 -0.0510 0.6155 + 268LYS HB159517 6.734 4.969 15.178 -1.0151 1.4964 0.4851 + 268LYS HB259518 6.877 5.085 15.168 0.4626 2.1566 2.2535 + 268LYS CG59519 6.719 5.161 15.279 -0.4219 -0.1594 -0.6234 + 268LYS HG159520 6.644 5.117 15.347 0.2178 0.4161 0.4858 + 268LYS HG259521 6.667 5.203 15.190 -1.0799 0.1906 -0.0801 + 268LYS CD59522 6.788 5.278 15.354 0.3431 0.3191 -0.5621 + 268LYS HD159523 6.874 5.308 15.291 2.6303 -1.2872 1.6032 + 268LYS HD259524 6.842 5.231 15.439 -0.9669 0.2445 0.2695 + 268LYS CE59525 6.700 5.392 15.400 -0.5005 -0.1085 0.4123 + 268LYS HE159526 6.611 5.355 15.455 -0.8606 -0.5912 -0.4734 + 268LYS HE259527 6.659 5.445 15.312 -0.0526 -0.2539 0.1104 + 268LYS NZ59528 6.779 5.486 15.472 -0.0307 0.1432 0.6339 + 268LYS HZ159529 6.718 5.564 15.505 0.1941 1.9312 -2.6588 + 268LYS HZ259530 6.846 5.536 15.410 1.0330 -0.2097 1.4741 + 268LYS HZ359531 6.830 5.441 15.551 -0.3135 -1.5821 -0.1187 + 268LYS C59532 6.790 4.922 15.461 -0.0109 -0.1910 -0.4329 + 268LYS O59533 6.687 4.858 15.439 -0.3807 1.0921 -0.3614 + 269ALA N59534 6.826 4.962 15.589 -0.2168 0.4684 0.5260 + 269ALA HN59535 6.911 5.014 15.597 1.0710 -1.5486 0.6547 + 269ALA CA59536 6.722 4.962 15.689 0.1563 -0.1637 -0.4896 + 269ALA HA59537 6.677 4.865 15.695 -1.1432 0.4584 0.2813 + 269ALA CB59538 6.771 4.970 15.831 0.4434 -0.3191 0.6189 + 269ALA HB159539 6.690 4.949 15.905 2.0975 0.6386 2.8276 + 269ALA HB259540 6.798 5.077 15.847 -0.4933 0.0195 0.0117 + 269ALA HB359541 6.862 4.908 15.843 0.0273 -0.8187 1.3334 + 269ALA C59542 6.611 5.066 15.663 -0.6221 0.2611 -0.4588 + 269ALA O59543 6.634 5.185 15.639 0.5447 -0.0898 -0.0020 + 270LEU N59544 6.485 5.016 15.676 0.0736 0.0797 -0.1624 + 270LEU HN59545 6.474 4.921 15.701 -1.5355 0.7174 1.8053 + 270LEU CA59546 6.375 5.093 15.630 0.4900 0.0029 -0.2299 + 270LEU HA59547 6.413 5.187 15.592 0.5412 0.5472 1.1043 + 270LEU CB59548 6.293 5.026 15.521 0.3764 0.0970 -0.2540 + 270LEU HB159549 6.191 5.065 15.504 0.5409 -0.4239 -3.0534 + 270LEU HB259550 6.295 4.915 15.527 -2.2164 -0.0469 -0.8091 + 270LEU CG59551 6.369 5.042 15.388 0.4948 0.2936 -0.3090 + 270LEU HG59552 6.478 5.022 15.398 0.1518 -1.8709 -0.6111 + 270LEU CD159553 6.316 4.948 15.276 -0.2640 -0.1589 -0.0784 + 270LEU HD1159554 6.366 4.973 15.180 0.9494 -1.0470 0.3046 + 270LEU HD1259555 6.207 4.966 15.265 -0.1094 -0.1163 -1.7866 + 270LEU HD1359556 6.332 4.842 15.303 -2.9175 -0.7685 -0.6468 + 270LEU CD259557 6.348 5.182 15.336 -0.7084 -0.3721 -0.4579 + 270LEU HD2159558 6.417 5.195 15.250 0.3582 1.2380 0.5776 + 270LEU HD2259559 6.379 5.250 15.418 -1.3798 0.1325 -0.6202 + 270LEU HD2359560 6.242 5.202 15.311 -1.4442 -3.4000 -0.1581 + 270LEU C59561 6.278 5.128 15.750 -0.0958 -0.3782 0.2325 + 270LEU O59562 6.231 5.042 15.823 -0.6307 0.0534 -0.2191 + 271GLY N59563 6.245 5.258 15.757 0.5816 -0.3925 0.1013 + 271GLY HN59564 6.264 5.325 15.686 -0.2849 0.8336 0.9781 + 271GLY CA59565 6.154 5.319 15.856 -0.0848 0.2044 0.4605 + 271GLY HA159566 6.169 5.426 15.860 2.1855 0.0441 -1.4548 + 271GLY HA259567 6.163 5.290 15.960 0.2624 0.5987 0.5439 + 271GLY C59568 6.014 5.286 15.813 -0.0444 -0.0542 0.1195 + 271GLY O59569 5.985 5.195 15.737 0.0420 -0.1981 0.7578 + 272SER N59570 5.912 5.359 15.865 -0.1798 0.2305 -0.9397 + 272SER HN59571 5.935 5.417 15.943 0.0922 -1.9992 0.7434 + 272SER CA59572 5.774 5.325 15.839 0.5627 -0.7333 -0.8725 + 272SER HA59573 5.761 5.220 15.820 -3.6335 -0.6909 0.7378 + 272SER CB59574 5.681 5.371 15.962 0.2965 0.1285 0.6467 + 272SER HB159575 5.582 5.324 15.946 -0.2510 1.4146 0.1384 + 272SER HB259576 5.664 5.481 15.968 0.5778 0.1156 1.8581 + 272SER OG59577 5.734 5.310 16.079 -0.4601 0.0631 -0.3466 + 272SER HG159578 5.821 5.348 16.093 -1.2321 1.7768 0.0448 + 272SER C59579 5.729 5.397 15.712 -0.5443 0.1517 -0.2731 + 272SER OT159580 5.627 5.353 15.655 -0.1633 -0.6320 0.7720 + 272SER OT259581 5.798 5.490 15.668 0.2638 0.1867 0.0762 + 22ALA N59582 2.362 6.581 15.041 -0.4054 0.2151 -0.2365 + 22ALA HT159583 2.441 6.645 15.021 -0.5592 1.2919 2.1765 + 22ALA HT259584 2.296 6.633 15.103 -1.6197 -0.2770 -1.0694 + 22ALA HT359585 2.310 6.576 14.951 2.2287 2.4683 -2.0219 + 22ALA CA59586 2.400 6.453 15.107 -0.8958 0.4308 0.7040 + 22ALA HA59587 2.481 6.424 15.041 -0.3338 0.8356 1.2077 + 22ALA CB59588 2.462 6.470 15.251 0.3034 -0.1709 0.2498 + 22ALA HB159589 2.507 6.383 15.303 0.5888 1.5283 3.0816 + 22ALA HB259590 2.391 6.525 15.317 0.7574 -1.1460 1.6058 + 22ALA HB359591 2.544 6.544 15.248 1.9428 -1.9244 -0.0217 + 22ALA C59592 2.289 6.343 15.105 -0.8118 0.4973 0.4417 + 22ALA O59593 2.194 6.341 15.183 -0.4966 0.2061 0.6308 + 23PRO N59594 2.304 6.243 15.010 0.1902 -0.4822 -0.1912 + 23PRO CD59595 2.429 6.216 14.937 -0.1216 -0.0688 0.6166 + 23PRO HD159596 2.518 6.220 15.002 0.4747 -0.2169 -0.1762 + 23PRO HD259597 2.448 6.283 14.850 0.3539 1.7168 2.0370 + 23PRO CA59598 2.222 6.125 15.022 -0.6028 -0.2145 0.0534 + 23PRO HA59599 2.124 6.170 15.019 0.7507 3.0857 1.2496 + 23PRO CB59600 2.258 6.049 14.893 -0.7270 0.0531 0.1366 + 23PRO HB159601 2.210 6.095 14.804 0.4483 -0.7515 -0.9602 + 23PRO HB259602 2.239 5.939 14.890 0.0881 -0.1697 1.8066 + 23PRO CG59603 2.409 6.074 14.880 0.3786 0.9242 -0.3489 + 23PRO HG159604 2.473 5.999 14.931 -0.3362 -1.2733 -2.4776 + 23PRO HG259605 2.451 6.071 14.777 1.3106 -0.8532 0.0476 + 23PRO C59606 2.242 6.045 15.156 0.3153 -0.2826 -0.4000 + 23PRO O59607 2.348 6.059 15.215 0.0952 0.1397 -0.2348 + 24LEU N59608 2.146 5.951 15.188 0.3769 -0.2844 -0.4251 + 24LEU HN59609 2.061 5.947 15.136 0.3986 -1.4281 -0.4019 + 24LEU CA59610 2.154 5.869 15.307 -0.1324 -0.6925 0.1373 + 24LEU HA59611 2.176 5.932 15.392 2.1617 1.5118 -1.9411 + 24LEU CB59612 2.031 5.772 15.334 -0.2341 0.1980 0.5768 + 24LEU HB159613 2.060 5.710 15.422 -1.1169 -1.3502 -0.1759 + 24LEU HB259614 2.022 5.701 15.249 -1.6649 -0.2935 1.1192 + 24LEU CG59615 1.899 5.838 15.363 -0.2653 0.0917 0.3063 + 24LEU HG59616 1.894 5.915 15.283 0.4670 -2.0775 -1.9328 + 24LEU CD159617 1.781 5.736 15.351 -0.1840 0.0021 0.3285 + 24LEU HD1159618 1.769 5.693 15.249 -0.2780 1.6052 -0.3654 + 24LEU HD1259619 1.685 5.782 15.383 -0.7575 -0.2418 -0.9873 + 24LEU HD1359620 1.790 5.653 15.424 -1.2572 -0.1272 0.3279 + 24LEU CD259621 1.903 5.901 15.504 -0.2804 -0.4267 -0.1252 + 24LEU HD2159622 1.802 5.934 15.538 -0.8158 -0.1870 -1.8408 + 24LEU HD2259623 1.975 5.985 15.514 -2.0631 1.3315 -1.3761 + 24LEU HD2359624 1.937 5.819 15.570 -1.6214 0.5478 1.9038 + 24LEU C59625 2.271 5.773 15.317 0.1401 0.1680 -0.0429 + 24LEU O59626 2.330 5.757 15.426 0.0670 -0.7213 -0.0984 + 25PHE N59627 2.316 5.718 15.202 -0.1531 0.4270 0.1673 + 25PHE HN59628 2.274 5.740 15.114 0.5772 -1.3583 -0.6815 + 25PHE CA59629 2.437 5.638 15.185 1.3262 -0.4927 -0.2325 + 25PHE HA59630 2.524 5.675 15.238 2.4919 0.2637 -2.5096 + 25PHE CB59631 2.407 5.504 15.243 -0.2523 0.5210 -0.0098 + 25PHE HB159632 2.376 5.516 15.349 -2.1582 -1.3450 -0.2831 + 25PHE HB259633 2.501 5.445 15.248 0.0385 1.0668 1.5818 + 25PHE CG59634 2.293 5.428 15.166 0.3786 0.1170 -0.3287 + 25PHE CD159635 2.314 5.372 15.046 -0.7185 0.3538 0.5901 + 25PHE HD159636 2.413 5.369 15.004 -1.0014 3.6224 -0.5850 + 25PHE CE159637 2.208 5.320 14.971 -0.7770 0.2465 0.2604 + 25PHE HE159638 2.234 5.280 14.875 -0.4454 -1.3967 0.9933 + 25PHE CZ59639 2.075 5.324 15.017 0.5851 0.6081 -0.5310 + 25PHE HZ59640 2.008 5.267 14.955 1.7363 -0.5861 -0.7308 + 25PHE CD259641 2.163 5.429 15.220 0.2659 -0.4757 -0.2644 + 25PHE HD259642 2.147 5.471 15.318 -0.8616 0.3745 -0.7871 + 25PHE CE259643 2.049 5.383 15.144 0.5520 0.3744 -0.0404 + 25PHE HE259644 1.950 5.392 15.188 1.2413 0.2138 1.6411 + 25PHE C59645 2.460 5.645 15.040 0.2343 0.7385 -0.4315 + 25PHE O59646 2.373 5.672 14.962 0.2530 -0.5627 -0.6409 + 26ASP N59647 2.571 5.597 14.995 0.0364 0.2596 -0.4421 + 26ASP HN59648 2.646 5.560 15.050 -1.7604 -2.0581 0.6350 + 26ASP CA59649 2.589 5.592 14.858 -0.3892 0.6325 0.5417 + 26ASP HA59650 2.499 5.561 14.806 -0.4524 -0.6829 1.3856 + 26ASP CB59651 2.626 5.729 14.792 0.6057 -0.2358 -0.1910 + 26ASP HB159652 2.540 5.798 14.801 0.0858 -1.0546 1.7532 + 26ASP HB259653 2.637 5.718 14.683 -0.0346 -2.1990 -0.0849 + 26ASP CG59654 2.745 5.805 14.844 0.0656 0.6435 0.3489 + 26ASP OD159655 2.757 5.826 14.965 -0.1248 -0.0938 0.1168 + 26ASP OD259656 2.836 5.835 14.762 -0.8284 -0.0880 -0.0241 + 26ASP C59657 2.687 5.472 14.834 -0.2300 -0.2358 0.0300 + 26ASP O59658 2.661 5.357 14.868 0.1569 0.5681 0.0232 + 27VAL N59659 2.803 5.499 14.766 -0.4935 0.0368 0.0657 + 27VAL HN59660 2.821 5.594 14.741 1.1086 -0.3923 -0.5603 + 27VAL CA59661 2.870 5.392 14.701 -0.9823 -0.0567 -0.3725 + 27VAL HA59662 2.792 5.337 14.651 -0.7856 0.0645 -0.8121 + 27VAL CB59663 2.957 5.435 14.589 -0.1531 -0.3902 0.2601 + 27VAL HB59664 2.997 5.341 14.546 -2.0704 -1.6389 1.0982 + 27VAL CG159665 2.870 5.504 14.479 0.0119 0.1595 -0.2024 + 27VAL HG1159666 2.834 5.606 14.504 1.1236 0.8320 -1.2245 + 27VAL HG1259667 2.774 5.451 14.461 0.4557 -1.1335 0.9757 + 27VAL HG1359668 2.931 5.507 14.386 -2.4300 0.1971 -1.8941 + 27VAL CG259669 3.068 5.530 14.635 0.8985 -0.8313 0.9764 + 27VAL HG2159670 3.130 5.553 14.546 0.2547 0.3607 0.8207 + 27VAL HG2259671 3.140 5.481 14.704 3.1836 -1.7161 -1.8264 + 27VAL HG2359672 3.021 5.621 14.679 -1.2536 -2.1381 1.5369 + 27VAL C59673 2.941 5.301 14.796 -0.2434 0.2637 0.1626 + 27VAL O59674 2.955 5.178 14.778 0.2906 0.8601 -0.0720 + 28GLY N59675 2.987 5.357 14.915 0.3760 -0.2121 -0.1327 + 28GLY HN59676 2.954 5.450 14.930 -2.1544 -1.3310 1.9356 + 28GLY CA59677 3.057 5.289 15.019 -0.4964 -0.0727 -0.7521 + 28GLY HA159678 3.098 5.358 15.091 1.8376 -1.7846 -0.3106 + 28GLY HA259679 3.131 5.234 14.962 -0.3311 2.7635 -3.5731 + 28GLY C59680 2.976 5.187 15.089 -0.7431 -0.2427 0.1021 + 28GLY O59681 3.033 5.089 15.136 0.2402 0.1454 -0.3891 + 29GLU N59682 2.847 5.220 15.102 0.6084 0.3631 0.1186 + 29GLU HN59683 2.809 5.309 15.079 -2.5851 -0.4634 1.5734 + 29GLU CA59684 2.763 5.133 15.186 -0.3546 0.0318 -0.9785 + 29GLU HA59685 2.831 5.086 15.254 0.8397 0.2207 -2.0109 + 29GLU CB59686 2.664 5.221 15.257 -0.1086 -0.1108 0.1275 + 29GLU HB159687 2.608 5.153 15.324 0.0303 -0.6755 -0.3268 + 29GLU HB259688 2.604 5.277 15.182 0.2782 -1.6402 -1.3670 + 29GLU CG59689 2.728 5.331 15.347 0.2208 0.2113 -0.8489 + 29GLU HG159690 2.788 5.282 15.426 -2.0459 0.6612 1.2854 + 29GLU HG259691 2.639 5.373 15.400 -0.7397 -1.2103 -1.2972 + 29GLU CD59692 2.810 5.447 15.287 -0.0323 0.0355 -0.4303 + 29GLU OE159693 2.749 5.531 15.211 -0.2912 -0.3580 -0.3803 + 29GLU OE259694 2.935 5.446 15.311 0.1150 0.1629 0.4060 + 29GLU C59695 2.702 5.014 15.112 -0.6043 0.1063 0.5405 + 29GLU O59696 2.649 4.920 15.173 -0.0926 -0.4666 0.3569 + 30LEU N59697 2.714 5.007 14.979 -0.9794 -0.0139 0.3640 + 30LEU HN59698 2.761 5.081 14.932 0.0066 -0.4834 0.5923 + 30LEU CA59699 2.686 4.886 14.896 0.2317 -0.1966 -0.2646 + 30LEU HA59700 2.613 4.830 14.952 0.6139 0.3049 0.7585 + 30LEU CB59701 2.621 4.936 14.764 0.7086 -1.4113 1.2615 + 30LEU HB159702 2.597 4.860 14.686 -2.4463 -1.2069 1.9049 + 30LEU HB259703 2.710 4.987 14.721 0.1187 -1.8321 -0.5549 + 30LEU CG59704 2.501 5.034 14.781 1.1868 -0.5279 -0.2618 + 30LEU HG59705 2.522 5.105 14.863 -1.6125 0.4529 -0.2807 + 30LEU CD159706 2.472 5.118 14.656 -1.0325 0.6046 0.0267 + 30LEU HD1159707 2.553 5.188 14.628 0.1638 -1.3257 -1.6181 + 30LEU HD1259708 2.387 5.189 14.668 -1.1227 0.3089 1.2538 + 30LEU HD1359709 2.445 5.057 14.567 -1.0797 0.7976 -0.0927 + 30LEU CD259710 2.370 4.962 14.816 0.6336 0.0104 0.4459 + 30LEU HD2159711 2.290 5.036 14.834 -1.3783 -1.7081 -0.9714 + 30LEU HD2259712 2.388 4.918 14.917 0.8750 -2.1944 -0.4913 + 30LEU HD2359713 2.341 4.885 14.741 0.3592 -1.1411 1.6935 + 30LEU C59714 2.803 4.789 14.875 0.0010 0.3022 0.2108 + 30LEU O59715 2.788 4.685 14.807 0.5268 -0.1859 -0.3936 + 31LYS N59716 2.925 4.819 14.938 0.6894 0.5592 0.2141 + 31LYS HN59717 2.936 4.903 14.989 -1.3720 1.2179 -0.3225 + 31LYS CA59718 3.039 4.731 14.927 -0.2977 1.0344 -0.1848 + 31LYS HA59719 3.037 4.664 14.842 1.1639 -1.4211 1.5755 + 31LYS CB59720 3.172 4.808 14.907 0.0729 -0.3173 -0.2375 + 31LYS HB159721 3.257 4.738 14.893 -0.1264 -0.5371 -0.3515 + 31LYS HB259722 3.188 4.869 14.998 -0.8659 0.5007 -0.6063 + 31LYS CG59723 3.162 4.914 14.798 -0.1339 0.8205 0.3400 + 31LYS HG159724 3.258 4.969 14.805 0.3236 -0.0819 1.4516 + 31LYS HG259725 3.078 4.985 14.811 -1.3117 0.1844 -2.8006 + 31LYS CD59726 3.131 4.846 14.663 0.5703 0.1247 -0.4135 + 31LYS HD159727 3.028 4.804 14.664 0.8226 -0.5249 1.0311 + 31LYS HD259728 3.195 4.755 14.659 1.4534 0.6971 0.3141 + 31LYS CE59729 3.170 4.925 14.538 -0.3141 -0.4438 -0.3897 + 31LYS HE159730 3.145 4.873 14.443 2.5017 -0.8261 -1.0061 + 31LYS HE259731 3.278 4.943 14.552 -0.8411 0.5768 3.6839 + 31LYS NZ59732 3.121 5.060 14.533 0.1030 0.1587 -0.1902 + 31LYS HZ159733 3.017 5.066 14.528 0.0669 -0.9362 -3.4346 + 31LYS HZ259734 3.158 5.105 14.447 1.1071 0.9175 0.6164 + 31LYS HZ359735 3.163 5.103 14.618 1.5248 -0.9161 -0.3262 + 31LYS C59736 3.043 4.639 15.053 -0.0891 -0.2627 -0.1131 + 31LYS O59737 3.119 4.653 15.146 0.0821 0.3315 -0.0652 + 32LEU N59738 2.946 4.545 15.052 0.9445 0.0259 -0.5446 + 32LEU HN59739 2.900 4.528 14.965 0.0114 -1.6954 0.2533 + 32LEU CA59740 2.895 4.474 15.164 -0.1163 0.5132 0.4511 + 32LEU HA59741 2.865 4.551 15.234 -0.3818 1.7439 -0.9642 + 32LEU CB59742 2.774 4.393 15.148 0.4641 0.0370 -0.6430 + 32LEU HB159743 2.759 4.330 15.239 0.0148 -0.9427 -1.3822 + 32LEU HB259744 2.790 4.323 15.064 1.2042 -0.6173 0.0233 + 32LEU CG59745 2.643 4.477 15.117 -0.1200 0.3675 0.1165 + 32LEU HG59746 2.660 4.528 15.019 3.2339 0.4466 0.6259 + 32LEU CD159747 2.523 4.381 15.101 0.4623 -0.0271 1.0369 + 32LEU HD1159748 2.434 4.425 15.052 0.9781 -0.2790 -0.1690 + 32LEU HD1259749 2.494 4.335 15.198 -0.0972 -2.0834 -0.0600 + 32LEU HD1359750 2.552 4.305 15.025 -1.1684 3.0723 -3.0339 + 32LEU CD259751 2.610 4.579 15.219 0.0506 -0.2329 -0.3354 + 32LEU HD2159752 2.509 4.623 15.202 -0.5344 -1.2534 0.3837 + 32LEU HD2259753 2.688 4.658 15.224 -0.0329 -0.0445 -1.6428 + 32LEU HD2359754 2.612 4.544 15.324 1.7543 -0.8901 -0.5574 + 32LEU C59755 3.004 4.389 15.238 -0.5585 -0.0506 -0.2158 + 32LEU O59756 3.007 4.380 15.357 0.0246 0.2367 -0.4027 + 33TRP N59757 3.101 4.330 15.174 0.0829 -0.4703 -0.2934 + 33TRP HN59758 3.102 4.332 15.074 -0.8079 1.4705 -0.3056 + 33TRP CA59759 3.206 4.252 15.225 0.6081 0.8332 -0.2528 + 33TRP HA59760 3.160 4.179 15.290 -0.2545 0.8611 -0.8234 + 33TRP CB59761 3.274 4.159 15.121 -0.4123 -0.2980 0.0277 + 33TRP HB159762 3.294 4.206 15.022 -1.2796 -1.7838 -0.8920 + 33TRP HB259763 3.202 4.080 15.091 -0.3771 -0.7390 1.0547 + 33TRP CG59764 3.409 4.087 15.147 -0.0839 0.0504 -0.3820 + 33TRP CD159765 3.424 3.957 15.190 0.2675 -0.0837 -0.1214 + 33TRP HD159766 3.343 3.886 15.178 2.1136 -2.5642 1.2916 + 33TRP NE159767 3.556 3.923 15.210 0.2432 -0.1018 0.4453 + 33TRP HE159768 3.593 3.839 15.242 0.1046 -1.3551 -2.3905 + 33TRP CE259769 3.628 4.025 15.168 -0.0808 -0.0256 -0.2741 + 33TRP CD259770 3.543 4.134 15.138 -0.7303 -0.0863 0.4098 + 33TRP CE359771 3.600 4.258 15.100 0.2055 0.2939 -0.1346 + 33TRP HE359772 3.538 4.345 15.085 -1.1837 -0.2269 2.0138 + 33TRP CZ359773 3.739 4.259 15.090 -0.6580 -0.3122 0.8222 + 33TRP HZ359774 3.784 4.355 15.072 -0.3033 -0.6489 -0.1323 + 33TRP CZ259775 3.765 4.033 15.152 0.0130 0.2940 0.4672 + 33TRP HZ259776 3.826 3.947 15.178 0.5224 0.6460 0.4550 + 33TRP CH259777 3.822 4.153 15.117 0.1568 0.2615 -1.0203 + 33TRP HH259778 3.929 4.165 15.115 0.0907 0.8730 -0.9889 + 33TRP C59779 3.301 4.333 15.311 -0.1646 0.0738 -0.4501 + 33TRP O59780 3.320 4.307 15.437 0.1646 0.3193 -0.1774 + 34SER N59781 3.353 4.449 15.254 0.6477 0.0571 -0.0576 + 34SER HN59782 3.340 4.474 15.159 0.1067 0.3454 0.0850 + 34SER CA59783 3.432 4.542 15.330 0.4094 -0.2332 -0.3585 + 34SER HA59784 3.498 4.487 15.394 -0.6171 0.0200 0.9661 + 34SER CB59785 3.509 4.647 15.238 -0.2692 0.3000 0.1525 + 34SER HB159786 3.559 4.734 15.286 -0.4870 0.7137 -0.3450 + 34SER HB259787 3.434 4.694 15.170 1.3062 1.7969 -0.6416 + 34SER OG59788 3.620 4.582 15.169 0.4812 0.3560 0.1033 + 34SER HG159789 3.609 4.605 15.076 3.9635 0.4598 -0.4299 + 34SER C59790 3.359 4.617 15.431 1.5534 -0.6276 -0.3771 + 34SER O59791 3.407 4.649 15.538 -0.4471 -0.4054 -0.4545 + 35PHE N59792 3.230 4.659 15.410 0.6304 -0.1102 0.0295 + 35PHE HN59793 3.192 4.627 15.324 -0.5323 -0.9981 0.8234 + 35PHE CA59794 3.151 4.738 15.497 0.1398 -0.8966 0.0523 + 35PHE HA59795 3.215 4.812 15.544 -0.6275 -0.4264 0.3727 + 35PHE CB59796 3.031 4.813 15.427 0.9741 -0.7031 -1.0132 + 35PHE HB159797 2.966 4.743 15.371 0.0745 -2.6814 2.2243 + 35PHE HB259798 3.082 4.880 15.355 -0.7752 0.5592 -1.1160 + 35PHE CG59799 2.938 4.899 15.515 0.1980 -0.4806 0.1411 + 35PHE CD159800 2.993 4.981 15.624 0.3317 0.6172 -0.2664 + 35PHE HD159801 3.091 4.955 15.662 0.2451 -2.5316 -1.8523 + 35PHE CE159802 2.909 5.067 15.695 0.6119 0.5019 -0.0670 + 35PHE HE159803 2.951 5.130 15.772 0.7422 -0.8082 0.9731 + 35PHE CZ59804 2.778 5.093 15.651 0.0967 -0.0972 0.6501 + 35PHE HZ59805 2.707 5.154 15.704 -1.4671 -1.2889 0.0060 + 35PHE CD259806 2.804 4.917 15.480 -0.1594 0.4196 0.5765 + 35PHE HD259807 2.753 4.860 15.403 -1.1519 3.3883 -1.1306 + 35PHE CE259808 2.723 5.018 15.546 0.4387 -0.0063 0.4857 + 35PHE HE259809 2.624 5.038 15.507 -0.0089 -3.6154 -0.5536 + 35PHE C59810 3.112 4.666 15.620 0.1120 0.7429 -0.2474 + 35PHE O59811 3.119 4.719 15.730 0.0134 -0.1301 0.3612 + 36PHE N59812 3.065 4.540 15.606 -0.2555 0.4610 0.2373 + 36PHE HN59813 3.061 4.505 15.513 1.3813 -0.5053 0.4926 + 36PHE CA59814 3.047 4.456 15.725 0.0340 0.1831 -0.3513 + 36PHE HA59815 2.977 4.493 15.798 2.0195 0.2520 1.6311 + 36PHE CB59816 3.001 4.313 15.677 0.3526 -0.3257 0.6197 + 36PHE HB159817 3.011 4.236 15.756 -0.2060 0.5744 1.6067 + 36PHE HB259818 3.066 4.286 15.591 -1.2928 1.7078 -1.4268 + 36PHE CG59819 2.855 4.308 15.623 0.1170 -0.3271 -0.2791 + 36PHE CD159820 2.765 4.409 15.650 0.3390 -0.3281 0.5715 + 36PHE HD159821 2.793 4.495 15.708 -0.9721 -1.3895 2.9264 + 36PHE CE159822 2.639 4.413 15.590 -0.3197 0.5114 -0.3974 + 36PHE HE159823 2.582 4.492 15.636 -0.2000 -0.1600 0.9532 + 36PHE CZ59824 2.591 4.310 15.512 -0.7623 -0.8240 0.1043 + 36PHE HZ59825 2.490 4.313 15.474 -0.9671 5.0345 0.1418 + 36PHE CD259826 2.815 4.213 15.529 -0.0661 0.3128 -0.1421 + 36PHE HD259827 2.877 4.128 15.508 1.0877 1.1331 -0.1156 + 36PHE CE259828 2.681 4.207 15.485 -0.9560 0.4442 -0.5878 + 36PHE HE259829 2.652 4.125 15.421 0.7640 -0.4328 -0.2946 + 36PHE C59830 3.174 4.439 15.815 0.0231 0.2507 -0.5312 + 36PHE O59831 3.160 4.443 15.936 -0.0137 -0.4046 -0.2130 + 37ARG N59832 3.289 4.424 15.749 0.1500 0.5946 0.0860 + 37ARG HN59833 3.279 4.428 15.650 0.7551 -2.4263 -0.1943 + 37ARG CA59834 3.419 4.413 15.812 0.0362 -0.5755 -0.2098 + 37ARG HA59835 3.406 4.344 15.894 -0.1611 0.3656 0.5704 + 37ARG CB59836 3.519 4.332 15.717 -0.4983 -0.6383 -0.2901 + 37ARG HB159837 3.622 4.324 15.757 -0.6773 -0.8424 0.1311 + 37ARG HB259838 3.523 4.383 15.618 1.4480 -1.8651 -0.9153 + 37ARG CG59839 3.471 4.185 15.696 -0.2785 -0.5244 0.6688 + 37ARG HG159840 3.366 4.196 15.658 0.2008 -2.1769 -1.3085 + 37ARG HG259841 3.476 4.130 15.792 -1.7622 -1.5133 0.2189 + 37ARG CD59842 3.547 4.118 15.578 0.6031 -0.3125 -0.6619 + 37ARG HD159843 3.655 4.116 15.604 0.0144 -1.2861 2.0831 + 37ARG HD259844 3.535 4.173 15.482 -1.0908 -1.4541 -1.1448 + 37ARG NE59845 3.500 3.971 15.577 0.3314 -0.0157 0.0474 + 37ARG HE59846 3.548 3.898 15.625 1.0638 0.6546 0.3615 + 37ARG CZ59847 3.377 3.933 15.539 0.2891 0.2634 0.2132 + 37ARG NH159848 3.347 3.805 15.558 0.1751 1.1006 0.5651 + 37ARG HH1159849 3.418 3.739 15.579 -0.9223 -0.7169 -1.0724 + 37ARG HH1259850 3.261 3.765 15.524 -0.6571 0.9512 2.6987 + 37ARG NH259851 3.285 4.018 15.493 0.1369 0.7334 0.2161 + 37ARG HH2159852 3.301 4.116 15.478 -1.7951 0.9080 -1.0551 + 37ARG HH2259853 3.203 3.980 15.450 0.5518 -1.2138 1.0304 + 37ARG C59854 3.472 4.541 15.872 -0.3338 0.0428 -0.6280 + 37ARG O59855 3.528 4.547 15.981 -0.3971 0.2445 -0.1066 + 38ALA N59856 3.430 4.659 15.814 -0.1255 1.0330 0.2099 + 38ALA HN59857 3.386 4.655 15.725 0.2683 -2.3502 0.0390 + 38ALA CA59858 3.456 4.786 15.874 0.1800 -0.2341 -0.1376 + 38ALA HA59859 3.558 4.781 15.908 -0.1833 0.4602 1.1511 + 38ALA CB59860 3.410 4.905 15.782 0.0100 -0.4213 0.4763 + 38ALA HB159861 3.474 4.934 15.696 -1.3468 -1.0927 -0.8303 + 38ALA HB259862 3.399 5.002 15.835 2.0196 0.4047 -0.5144 + 38ALA HB359863 3.310 4.875 15.741 0.1334 -0.6292 0.3226 + 38ALA C59864 3.388 4.809 16.007 0.0384 -0.5136 -0.0317 + 38ALA O59865 3.450 4.862 16.098 0.2919 -0.2278 0.4056 + 39LEU N59866 3.262 4.762 16.021 -0.2271 -0.5441 -0.4645 + 39LEU HN59867 3.224 4.715 15.942 0.7829 -1.4015 -0.4643 + 39LEU CA59868 3.189 4.773 16.146 0.7264 0.8121 0.1310 + 39LEU HA59869 3.191 4.875 16.182 -0.6959 1.3727 -1.2680 + 39LEU CB59870 3.047 4.714 16.136 -0.5292 0.1876 -0.4517 + 39LEU HB159871 2.987 4.744 16.224 -2.5919 -1.4596 -1.2028 + 39LEU HB259872 3.061 4.604 16.134 0.1611 0.1542 2.1846 + 39LEU CG59873 2.954 4.757 16.027 -0.4843 0.5479 -0.2095 + 39LEU HG59874 3.013 4.742 15.934 1.1936 -0.1777 0.9259 + 39LEU CD159875 2.820 4.681 16.024 -0.6736 0.0453 -0.2811 + 39LEU HD1159876 2.755 4.714 15.940 0.8975 4.9092 0.1277 + 39LEU HD1259877 2.760 4.688 16.118 -0.3664 -1.0354 0.0166 + 39LEU HD1359878 2.844 4.573 16.010 1.4749 0.2129 1.6476 + 39LEU CD259879 2.927 4.909 16.047 -0.4751 -0.7250 -0.2026 + 39LEU HD2159880 2.874 4.955 15.962 -1.6398 0.7334 1.2484 + 39LEU HD2259881 3.010 4.977 16.078 -0.0735 -0.4143 -1.8901 + 39LEU HD2359882 2.847 4.917 16.124 -0.6892 1.6443 -0.6118 + 39LEU C59883 3.256 4.698 16.257 0.4915 0.6929 0.9743 + 39LEU O59884 3.288 4.746 16.364 -0.6073 -0.0219 -0.1432 + 40ILE N59885 3.290 4.575 16.226 -0.2743 0.8068 0.3566 + 40ILE HN59886 3.263 4.529 16.142 -1.5971 0.8368 0.7471 + 40ILE CA59887 3.365 4.480 16.317 0.2239 -0.2389 0.7003 + 40ILE HA59888 3.315 4.480 16.413 1.6176 1.1459 1.4740 + 40ILE CB59889 3.383 4.342 16.244 -0.2254 0.5456 -0.2522 + 40ILE HB59890 3.427 4.366 16.145 1.9053 -1.1604 0.2130 + 40ILE CG259891 3.484 4.250 16.317 0.4804 -0.7433 0.4451 + 40ILE HG2159892 3.482 4.157 16.257 0.7400 0.1911 -1.0606 + 40ILE HG2259893 3.461 4.244 16.425 0.9304 3.2647 0.9131 + 40ILE HG2359894 3.591 4.277 16.301 0.6956 -1.8203 -0.0490 + 40ILE CG159895 3.250 4.267 16.229 0.0362 -0.0818 1.1953 + 40ILE HG1159896 3.271 4.163 16.195 0.2452 1.3954 -4.0659 + 40ILE HG1259897 3.193 4.309 16.144 0.4562 -0.9120 0.4778 + 40ILE CD59898 3.160 4.275 16.351 -0.1390 -0.1638 -0.7434 + 40ILE HD159899 3.073 4.206 16.350 0.7996 -1.3835 -0.7307 + 40ILE HD259900 3.119 4.377 16.365 2.4247 1.0125 -1.3279 + 40ILE HD359901 3.211 4.248 16.446 -0.6420 0.7552 -0.2033 + 40ILE C59902 3.502 4.528 16.357 0.7972 -0.9984 -0.2822 + 40ILE O59903 3.541 4.519 16.472 0.1197 -0.4301 0.6037 + 41ALA N59904 3.575 4.589 16.262 -0.6948 -0.0492 0.3457 + 41ALA HN59905 3.541 4.595 16.168 -1.3308 0.5043 0.6015 + 41ALA CA59906 3.701 4.648 16.297 0.0309 -0.3649 -0.9384 + 41ALA HA59907 3.762 4.571 16.342 -2.4723 -0.9062 1.8786 + 41ALA CB59908 3.763 4.721 16.182 0.3131 -0.2454 0.2004 + 41ALA HB159909 3.796 4.661 16.095 -2.7824 -0.0025 -1.2607 + 41ALA HB259910 3.849 4.784 16.215 -1.4918 1.6452 1.4787 + 41ALA HB359911 3.692 4.790 16.132 -0.4308 0.1577 1.7339 + 41ALA C59912 3.677 4.757 16.403 0.3958 -0.0549 0.1775 + 41ALA O59913 3.743 4.752 16.508 0.0411 0.0310 -0.4622 + 42GLU N59914 3.574 4.847 16.379 -0.9460 -0.6653 0.8914 + 42GLU HN59915 3.522 4.840 16.295 -0.4610 -0.9747 0.6118 + 42GLU CA59916 3.555 4.961 16.471 -0.4161 -0.3877 0.1452 + 42GLU HA59917 3.647 5.016 16.480 0.3038 -1.7636 1.7469 + 42GLU CB59918 3.437 5.048 16.418 -0.7667 -0.4004 0.7080 + 42GLU HB159919 3.404 5.113 16.501 -1.4889 -0.1218 0.2076 + 42GLU HB259920 3.356 4.989 16.371 -0.1718 0.1498 -1.0960 + 42GLU CG59921 3.482 5.138 16.295 0.6294 -0.0416 0.2995 + 42GLU HG159922 3.392 5.180 16.246 0.2407 -1.7388 -0.5183 + 42GLU HG259923 3.533 5.072 16.222 -0.6677 -1.5341 0.6742 + 42GLU CD59924 3.582 5.254 16.323 -0.9486 -0.2240 0.0216 + 42GLU OE159925 3.556 5.332 16.416 0.4235 0.1883 -0.3443 + 42GLU OE259926 3.689 5.264 16.250 -0.2372 -0.3851 -0.1344 + 42GLU C59927 3.516 4.908 16.615 -0.2844 -0.0776 0.5858 + 42GLU O59928 3.583 4.942 16.713 -0.0136 0.3482 0.1579 + 43PHE N59929 3.428 4.808 16.619 0.3315 -0.0439 0.1884 + 43PHE HN59930 3.374 4.781 16.539 -0.4363 -2.9704 1.5282 + 43PHE CA59931 3.391 4.723 16.734 -0.2946 0.0768 0.1528 + 43PHE HA59932 3.331 4.791 16.793 -0.6835 -0.4538 0.3782 + 43PHE CB59933 3.301 4.609 16.676 0.4987 0.3879 0.6062 + 43PHE HB159934 3.363 4.561 16.597 1.5714 -0.2107 1.7690 + 43PHE HB259935 3.203 4.647 16.642 1.0238 -0.1819 -1.7364 + 43PHE CG59936 3.269 4.489 16.776 -0.0936 -0.2097 -0.1935 + 43PHE CD159937 3.205 4.524 16.897 -0.3006 -0.0345 0.6729 + 43PHE HD159938 3.179 4.628 16.912 -0.4834 0.1437 -0.7460 + 43PHE CE159939 3.162 4.424 16.988 -0.7651 -0.4714 -0.0225 + 43PHE HE159940 3.128 4.445 17.088 1.4206 -0.2432 0.7374 + 43PHE CZ59941 3.182 4.287 16.951 0.0486 -0.7939 -0.5448 + 43PHE HZ59942 3.146 4.214 17.022 -1.1733 1.1206 0.9209 + 43PHE CD259943 3.289 4.360 16.746 0.1622 0.0126 0.4416 + 43PHE HD259944 3.331 4.334 16.650 0.0073 -2.6154 1.0091 + 43PHE CE259945 3.255 4.257 16.834 0.2003 -0.2308 -0.7621 + 43PHE HE259946 3.277 4.152 16.823 0.3436 -0.3189 0.2328 + 43PHE C59947 3.512 4.674 16.814 0.0993 0.9625 -0.5729 + 43PHE O59948 3.527 4.711 16.931 -0.6985 0.2346 -0.4993 + 44ILE N59949 3.598 4.589 16.751 -0.1437 -0.4530 0.1203 + 44ILE HN59950 3.572 4.577 16.656 -2.3622 1.3289 0.3812 + 44ILE CA59951 3.707 4.516 16.808 -0.3565 0.0674 0.1039 + 44ILE HA59952 3.677 4.461 16.896 -0.0577 -0.0151 0.1534 + 44ILE CB59953 3.757 4.413 16.700 0.4678 -0.0374 -0.0648 + 44ILE HB59954 3.769 4.470 16.605 0.7975 1.1635 0.6697 + 44ILE CG259955 3.903 4.357 16.736 -0.0749 -0.1038 0.2985 + 44ILE HG2159956 3.979 4.437 16.742 0.3379 -0.3543 -1.1138 + 44ILE HG2259957 3.929 4.280 16.660 0.3893 0.4595 -0.1259 + 44ILE HG2359958 3.891 4.301 16.831 1.7291 0.4144 0.8667 + 44ILE CG159959 3.653 4.303 16.680 -0.2226 0.2094 -0.3996 + 44ILE HG1159960 3.694 4.230 16.607 -0.9917 -1.9288 1.1958 + 44ILE HG1259961 3.558 4.345 16.642 0.4779 1.4308 -0.8754 + 44ILE CD59962 3.625 4.212 16.804 -0.1409 0.9588 -0.1822 + 44ILE HD159963 3.575 4.275 16.881 -0.2688 1.4088 -0.6278 + 44ILE HD259964 3.717 4.164 16.844 -1.0043 -0.3034 0.3314 + 44ILE HD359965 3.556 4.131 16.773 0.7488 0.7728 -1.7989 + 44ILE C59966 3.815 4.613 16.845 0.7265 0.0457 -0.2819 + 44ILE O59967 3.870 4.600 16.952 -0.3896 -0.2324 0.3183 + 45ALA N59968 3.844 4.714 16.766 -0.4781 -0.5624 -0.0359 + 45ALA HN59969 3.791 4.722 16.682 -1.9266 0.1992 0.9065 + 45ALA CA59970 3.930 4.826 16.797 0.6306 0.5207 0.2390 + 45ALA HA59971 4.022 4.774 16.816 -2.4409 -5.5296 0.7969 + 45ALA CB59972 3.953 4.922 16.680 0.2272 0.4651 0.0028 + 45ALA HB159973 3.860 4.964 16.637 0.8247 -0.6447 -2.6091 + 45ALA HB259974 4.009 4.865 16.602 -0.1030 0.0094 0.0963 + 45ALA HB359975 4.018 5.009 16.703 0.8297 0.0177 0.0322 + 45ALA C59976 3.896 4.911 16.911 0.4666 -0.8098 -0.0603 + 45ALA O59977 3.975 4.947 16.993 -0.1502 -0.8320 -0.2617 + 46THR N59978 3.771 4.944 16.932 -1.3610 0.0587 0.6504 + 46THR HN59979 3.710 4.911 16.860 0.5219 0.3066 -1.1247 + 46THR CA59980 3.717 5.012 17.046 0.3981 -0.0576 -0.2606 + 46THR HA59981 3.787 5.092 17.066 0.6201 -0.4786 0.7089 + 46THR CB59982 3.581 5.069 17.028 0.2278 -0.2436 0.0682 + 46THR HB59983 3.505 4.989 17.030 -0.8544 0.7593 1.9601 + 46THR OG159984 3.574 5.139 16.905 -0.4439 0.0709 0.8479 + 46THR HG159985 3.594 5.076 16.836 1.4707 0.4584 0.9975 + 46THR CG259986 3.564 5.178 17.131 0.3377 -0.6590 0.4928 + 46THR HG2159987 3.639 5.257 17.111 1.6900 -2.3523 -1.6266 + 46THR HG2259988 3.578 5.138 17.233 2.8181 2.5140 1.5459 + 46THR HG2359989 3.468 5.234 17.122 -0.3201 -1.8674 -0.3317 + 46THR C59990 3.717 4.927 17.169 -0.2345 0.0550 -0.3869 + 46THR O59991 3.739 4.975 17.283 -0.1689 0.0677 -0.4260 + 47LEU N59992 3.708 4.793 17.148 0.5548 -0.6115 -0.4496 + 47LEU HN59993 3.691 4.755 17.058 0.2264 -2.1052 0.2212 + 47LEU CA59994 3.724 4.697 17.261 -0.3103 -0.0692 0.7374 + 47LEU HA59995 3.645 4.726 17.329 -2.4064 -0.8313 -1.2566 + 47LEU CB59996 3.678 4.556 17.215 0.0945 -1.0328 1.1218 + 47LEU HB159997 3.754 4.511 17.148 1.1397 -0.5573 1.9540 + 47LEU HB259998 3.578 4.568 17.169 0.7673 2.4724 0.2724 + 47LEU CG59999 3.659 4.444 17.317 -0.5985 -0.8318 -0.4903 + 47LEU HG60000 3.582 4.478 17.390 -0.6056 1.8391 -1.6297 + 47LEU CD160001 3.598 4.329 17.242 -0.3148 0.6088 0.1955 + 47LEU HD1160002 3.574 4.254 17.320 -3.1103 1.4051 0.2020 + 47LEU HD1260003 3.666 4.287 17.165 0.2297 0.2005 0.8901 + 47LEU HD1360004 3.503 4.355 17.191 -2.5262 -3.4309 1.8762 + 47LEU CD260005 3.786 4.391 17.383 0.5660 0.1038 -0.2851 + 47LEU HD2160006 3.863 4.372 17.305 1.4826 -1.6244 0.9681 + 47LEU HD2260007 3.755 4.296 17.430 -0.1715 1.6107 2.5147 + 47LEU HD2360008 3.818 4.459 17.466 -0.9863 1.6999 -0.9346 + 47LEU C60009 3.862 4.698 17.328 0.3534 -0.4501 0.8486 + 47LEU O60010 3.873 4.715 17.452 -0.1835 -0.3435 0.1304 + 48LEU N60011 3.965 4.690 17.237 0.8698 0.4884 0.4601 + 48LEU HN60012 3.946 4.668 17.142 0.8686 0.2897 0.5066 + 48LEU CA60013 4.103 4.705 17.274 -0.1840 -0.1650 -0.4955 + 48LEU HA60014 4.124 4.633 17.352 -0.3334 -2.2656 -2.2888 + 48LEU CB60015 4.198 4.667 17.165 0.4787 0.0015 0.6908 + 48LEU HB160016 4.306 4.678 17.191 1.0407 -1.1995 -0.9329 + 48LEU HB260017 4.186 4.734 17.077 -0.2971 -0.4695 0.4283 + 48LEU CG60018 4.175 4.526 17.121 0.2040 0.1612 0.2860 + 48LEU HG60019 4.069 4.512 17.089 -0.0766 0.9144 0.8652 + 48LEU CD160020 4.257 4.513 16.989 -0.2211 -0.1837 0.1444 + 48LEU HD1160021 4.209 4.566 16.904 -3.2087 -0.9702 1.2122 + 48LEU HD1260022 4.261 4.409 16.951 -0.7433 -0.6156 1.2429 + 48LEU HD1360023 4.363 4.543 17.006 -0.5579 0.7224 0.7217 + 48LEU CD260024 4.213 4.406 17.216 1.0062 0.1711 0.2474 + 48LEU HD2160025 4.321 4.410 17.243 1.7791 1.4130 -2.6527 + 48LEU HD2260026 4.199 4.307 17.169 2.0086 1.1390 -2.2732 + 48LEU HD2360027 4.151 4.411 17.308 0.6039 -2.2628 0.1548 + 48LEU C60028 4.140 4.830 17.339 0.8800 -0.0440 0.2775 + 48LEU O60029 4.206 4.829 17.445 -0.4820 -0.1554 0.1605 + 49PHE N60030 4.088 4.943 17.283 -0.1018 0.0115 -0.3614 + 49PHE HN60031 4.035 4.917 17.202 2.6473 -1.8985 -1.6865 + 49PHE CA60032 4.101 5.080 17.331 -0.6908 -0.7649 -0.6111 + 49PHE HA60033 4.206 5.104 17.342 -1.1115 0.8442 0.2065 + 49PHE CB60034 4.027 5.182 17.241 -0.1119 -0.2868 0.0370 + 49PHE HB160035 3.918 5.162 17.234 -0.7891 2.1845 2.0848 + 49PHE HB260036 4.088 5.171 17.148 -0.1282 -0.3602 0.0353 + 49PHE CG60037 4.044 5.334 17.284 -0.8106 0.8819 0.5316 + 49PHE CD160038 4.175 5.376 17.326 0.3138 0.0433 -0.7320 + 49PHE HD160039 4.263 5.316 17.309 0.3631 0.7459 -3.2496 + 49PHE CE160040 4.191 5.495 17.387 -0.6506 -0.6346 0.4325 + 49PHE HE160041 4.289 5.523 17.422 0.6592 -1.8880 -1.9256 + 49PHE CZ60042 4.083 5.584 17.414 0.3662 0.0059 0.1389 + 49PHE HZ60043 4.108 5.672 17.470 0.8993 0.8256 -1.3238 + 49PHE CD260044 3.937 5.421 17.295 0.3531 0.6473 -0.1432 + 49PHE HD260045 3.837 5.387 17.273 0.7719 -1.9204 1.4558 + 49PHE CE260046 3.958 5.542 17.366 -0.5676 -0.1454 -0.4630 + 49PHE HE260047 3.872 5.605 17.384 -0.5371 0.0510 -0.9910 + 49PHE C60048 4.046 5.094 17.474 0.0978 -0.2656 0.8069 + 49PHE O60049 4.118 5.148 17.558 -0.8604 -0.2599 0.0136 + 50LEU N60050 3.928 5.043 17.511 -0.0833 0.2368 0.3327 + 50LEU HN60051 3.862 5.013 17.442 -1.5080 -2.2460 2.5735 + 50LEU CA60052 3.885 5.043 17.646 -0.1472 0.3177 0.0971 + 50LEU HA60053 3.917 5.137 17.687 0.4262 -1.8206 5.3402 + 50LEU CB60054 3.731 5.037 17.665 0.1482 0.0864 -0.2804 + 50LEU HB160055 3.702 5.000 17.766 3.1720 -0.5713 0.4635 + 50LEU HB260056 3.675 4.972 17.594 -0.3065 2.2870 -2.0542 + 50LEU CG60057 3.662 5.178 17.647 0.2639 0.1587 -0.5040 + 50LEU HG60058 3.551 5.175 17.635 0.2384 -0.7676 -0.1277 + 50LEU CD160059 3.696 5.273 17.769 -0.5381 0.3370 0.2906 + 50LEU HD1160060 3.642 5.369 17.762 -0.1790 0.4952 -0.3591 + 50LEU HD1260061 3.805 5.293 17.780 -0.7009 1.4774 -0.0949 + 50LEU HD1360062 3.670 5.229 17.868 0.3075 -1.6160 -0.2995 + 50LEU CD260063 3.700 5.259 17.522 0.0957 -0.8783 -0.0532 + 50LEU HD2160064 3.703 5.182 17.442 -1.9726 0.4865 -1.5537 + 50LEU HD2260065 3.801 5.304 17.534 -0.6114 0.8965 -0.4178 + 50LEU HD2360066 3.627 5.337 17.492 1.5484 -0.2800 -2.2225 + 50LEU C60067 3.958 4.944 17.737 0.2297 -0.1230 0.1642 + 50LEU O60068 3.995 4.974 17.851 0.0143 -0.0827 -0.1110 + 51TYR N60069 3.992 4.824 17.698 0.3161 0.0074 -0.0829 + 51TYR HN60070 3.943 4.788 17.619 -1.4885 1.3707 0.3362 + 51TYR CA60071 4.082 4.732 17.763 0.1784 0.1470 -0.5216 + 51TYR HA60072 4.030 4.710 17.855 -1.0223 -0.6256 -1.3461 + 51TYR CB60073 4.089 4.594 17.689 -0.5387 -0.4034 -0.5529 + 51TYR HB160074 4.112 4.603 17.580 1.9314 -4.2019 -0.5413 + 51TYR HB260075 3.994 4.538 17.702 -0.0452 -0.8958 1.1044 + 51TYR CG60076 4.201 4.504 17.742 -0.7390 0.6416 -0.2739 + 51TYR CD160077 4.206 4.460 17.879 0.1641 -0.0362 -0.4303 + 51TYR HD160078 4.117 4.482 17.935 0.5008 -0.0917 0.1336 + 51TYR CE160079 4.313 4.393 17.927 -0.2027 -0.2088 -0.4279 + 51TYR HE160080 4.318 4.371 18.033 0.4739 -1.2471 -0.6676 + 51TYR CZ60081 4.419 4.361 17.846 -0.0282 0.0614 0.7819 + 51TYR OH60082 4.537 4.300 17.898 -0.2756 -0.5593 0.5831 + 51TYR HH60083 4.581 4.359 17.960 -0.6956 1.5097 -0.9753 + 51TYR CD260084 4.299 4.464 17.654 -1.1714 -0.2034 -0.0767 + 51TYR HD260085 4.293 4.492 17.550 -1.1974 -0.2679 -0.0933 + 51TYR CE260086 4.416 4.406 17.712 0.9094 0.1325 0.8063 + 51TYR HE260087 4.504 4.396 17.649 0.8590 -0.1429 0.7788 + 51TYR C60088 4.209 4.780 17.812 -0.0469 -0.4097 -0.3920 + 51TYR O60089 4.227 4.801 17.932 -0.7015 0.2462 -0.4424 + 52VAL N60090 4.303 4.810 17.724 0.3063 0.0169 0.4618 + 52VAL HN60091 4.286 4.801 17.626 0.4785 -0.5558 0.4800 + 52VAL CA60092 4.435 4.859 17.761 0.3758 0.2775 0.0051 + 52VAL HA60093 4.482 4.785 17.825 -0.7237 -0.9159 -0.5179 + 52VAL CB60094 4.526 4.883 17.641 0.6048 -0.7016 -0.1438 + 52VAL HB60095 4.471 4.961 17.582 0.7497 -0.0098 0.6228 + 52VAL CG160096 4.667 4.928 17.686 -0.6130 -0.3746 -0.2561 + 52VAL HG1160097 4.734 4.910 17.599 0.3561 1.6309 0.0130 + 52VAL HG1260098 4.693 4.865 17.774 -0.0838 -0.6008 -0.5720 + 52VAL HG1360099 4.670 5.034 17.719 -0.1723 -0.5664 0.3383 + 52VAL CG260100 4.524 4.744 17.569 -0.1531 0.1561 0.1490 + 52VAL HG2160101 4.530 4.660 17.642 0.3722 -1.0523 -1.2291 + 52VAL HG2260102 4.611 4.735 17.501 -0.1740 3.2754 -0.4447 + 52VAL HG2360103 4.434 4.740 17.504 -0.4879 0.3442 0.5956 + 52VAL C60104 4.431 4.986 17.839 -0.0213 -0.2203 -0.3241 + 52VAL O60105 4.496 5.006 17.945 0.7588 -0.4566 -0.1959 + 53THR N60106 4.344 5.083 17.800 0.1935 0.2183 0.1919 + 53THR HN60107 4.283 5.066 17.722 -0.0793 -1.3876 0.7143 + 53THR CA60108 4.324 5.212 17.875 0.1261 0.2483 0.1476 + 53THR HA60109 4.425 5.249 17.883 -0.2466 1.2512 0.3488 + 53THR CB60110 4.232 5.319 17.823 -0.0671 -0.2907 -0.0295 + 53THR HB60111 4.214 5.403 17.893 -1.8320 -1.4790 1.0019 + 53THR OG160112 4.102 5.275 17.783 0.4397 -0.2711 0.0357 + 53THR HG160113 4.114 5.242 17.693 2.8079 -3.5234 1.3568 + 53THR CG260114 4.306 5.383 17.702 -0.0238 0.1082 0.0000 + 53THR HG2160115 4.406 5.426 17.726 -1.1309 3.4049 -0.7146 + 53THR HG2260116 4.238 5.463 17.665 0.8700 2.0498 2.2855 + 53THR HG2360117 4.334 5.303 17.630 2.6011 -3.1912 4.1951 + 53THR C60118 4.297 5.191 18.016 0.6842 0.7431 0.4680 + 53THR O60119 4.376 5.227 18.103 -0.6882 0.1254 0.3685 + 54VAL N60120 4.182 5.126 18.046 0.5839 0.8465 -0.0511 + 54VAL HN60121 4.116 5.101 17.976 0.5933 1.1163 -0.1549 + 54VAL CA60122 4.138 5.088 18.188 -0.9476 0.0249 0.6002 + 54VAL HA60123 4.149 5.175 18.251 4.2426 -1.2582 1.8989 + 54VAL CB60124 3.999 5.027 18.186 -0.0358 -0.5639 -0.2519 + 54VAL HB60125 3.994 4.937 18.121 -2.2810 0.8455 -2.1697 + 54VAL CG160126 3.955 4.991 18.330 0.0039 0.3359 -0.8526 + 54VAL HG1160127 4.025 4.915 18.371 0.3656 0.3280 -1.4708 + 54VAL HG1260128 3.860 4.937 18.315 0.1075 0.0363 -0.4404 + 54VAL HG1360129 3.953 5.079 18.399 -1.0961 1.4365 -2.2409 + 54VAL CG260130 3.897 5.126 18.127 -0.1252 0.4002 0.0092 + 54VAL HG2160131 3.881 5.202 18.207 2.7981 -2.0960 3.2833 + 54VAL HG2260132 3.804 5.071 18.100 0.7520 -0.7345 -0.7801 + 54VAL HG2360133 3.942 5.177 18.039 1.0555 0.3997 0.5996 + 54VAL C60134 4.234 4.999 18.258 -0.0245 -0.5068 -0.8191 + 54VAL O60135 4.261 5.024 18.378 -0.5209 -0.2330 0.3651 + 55ALA N60136 4.297 4.903 18.187 0.6678 0.4808 0.2148 + 55ALA HN60137 4.273 4.889 18.092 -0.3250 -1.8400 0.7198 + 55ALA CA60138 4.400 4.813 18.244 -0.0300 0.0372 -0.3907 + 55ALA HA60139 4.364 4.758 18.331 -1.3001 1.7341 0.2100 + 55ALA CB60140 4.444 4.711 18.142 0.3326 -0.6220 -0.2088 + 55ALA HB160141 4.458 4.757 18.042 1.6788 -0.5259 -0.0015 + 55ALA HB260142 4.375 4.625 18.133 1.4117 -1.6634 0.9658 + 55ALA HB360143 4.535 4.650 18.164 0.2510 -0.3396 1.0133 + 55ALA C60144 4.521 4.887 18.295 0.7509 -0.2230 0.0652 + 55ALA O60145 4.583 4.862 18.400 0.4652 0.3289 0.5909 + 56THR N60146 4.552 4.996 18.227 -0.1797 -0.5522 -0.2520 + 56THR HN60147 4.518 5.009 18.134 -0.5190 -0.0230 -0.0607 + 56THR CA60148 4.650 5.098 18.265 -0.3548 0.0106 -0.4659 + 56THR HA60149 4.741 5.052 18.301 1.8888 2.9562 -2.0024 + 56THR CB60150 4.710 5.180 18.155 -0.5252 0.3398 -0.1271 + 56THR HB60151 4.637 5.256 18.120 -1.6791 -1.3252 -1.5190 + 56THR OG160152 4.741 5.095 18.040 0.1494 -0.1835 -0.2051 + 56THR HG160153 4.656 5.088 17.996 -1.0344 2.1713 1.5359 + 56THR CG260154 4.839 5.251 18.202 0.4069 0.6003 -0.0676 + 56THR HG2160155 4.817 5.325 18.282 0.3033 2.0154 -1.3645 + 56THR HG2260156 4.884 5.299 18.113 1.0502 0.9727 0.4517 + 56THR HG2360157 4.920 5.179 18.228 0.1670 -0.0947 -1.2099 + 56THR C60158 4.605 5.189 18.382 0.0762 -0.1018 0.4794 + 56THR O60159 4.679 5.223 18.475 0.1332 0.2783 -0.7954 + 57VAL N60160 4.477 5.230 18.381 0.0869 -0.3306 -0.7445 + 57VAL HN60161 4.414 5.215 18.305 0.5417 -0.4711 -1.0935 + 57VAL CA60162 4.438 5.308 18.501 0.3011 0.5173 0.2174 + 57VAL HA60163 4.494 5.399 18.515 0.3528 0.8739 -1.9406 + 57VAL CB60164 4.300 5.368 18.482 -0.0400 0.0915 -0.0382 + 57VAL HB60165 4.237 5.283 18.448 0.7259 -0.5657 0.1534 + 57VAL CG160166 4.244 5.421 18.620 -0.0452 0.0825 -0.5534 + 57VAL HG1160167 4.238 5.340 18.696 -1.9662 0.7820 0.1059 + 57VAL HG1260168 4.139 5.451 18.599 0.7611 2.3000 -1.7212 + 57VAL HG1360169 4.300 5.510 18.655 -0.4263 -0.7795 2.5728 + 57VAL CG260170 4.303 5.482 18.390 -0.2872 -0.3167 0.2159 + 57VAL HG2160171 4.343 5.457 18.290 -0.4798 2.3664 -0.6187 + 57VAL HG2260172 4.361 5.570 18.424 -2.9630 1.0929 1.4595 + 57VAL HG2360173 4.195 5.508 18.379 -0.0473 1.2361 1.2373 + 57VAL C60174 4.446 5.218 18.631 0.5229 -0.0903 0.3924 + 57VAL O60175 4.516 5.247 18.729 -0.4366 -0.1283 0.4326 + 58ILE N60176 4.384 5.099 18.619 -0.1166 -0.1098 0.5733 + 58ILE HN60177 4.346 5.077 18.530 1.6144 -0.8421 -0.0207 + 58ILE CA60178 4.371 4.996 18.718 -0.1003 0.3581 0.2301 + 58ILE HA60179 4.324 5.041 18.804 0.2314 -2.1681 1.8511 + 58ILE CB60180 4.279 4.879 18.685 -0.1938 0.3853 -0.1075 + 58ILE HB60181 4.309 4.836 18.587 -4.7958 -1.3099 -0.9971 + 58ILE CG260182 4.284 4.770 18.794 -0.4471 -0.7196 -0.3088 + 58ILE HG2160183 4.202 4.695 18.793 0.7541 -2.1003 0.4312 + 58ILE HG2260184 4.278 4.825 18.891 -0.7189 -2.0201 0.4379 + 58ILE HG2360185 4.380 4.715 18.799 0.8709 1.4836 0.1317 + 58ILE CG160186 4.133 4.925 18.676 0.4398 -0.1439 -0.2049 + 58ILE HG1160187 4.066 4.836 18.669 -0.9060 0.7622 0.7596 + 58ILE HG1260188 4.124 4.974 18.577 -0.2624 -1.0103 -0.5906 + 58ILE CD60189 4.070 5.028 18.778 -1.0704 0.3429 0.4520 + 58ILE HD160190 3.963 5.055 18.760 -1.2638 0.1752 1.3496 + 58ILE HD260191 4.133 5.118 18.758 0.7165 -1.2874 -1.8499 + 58ILE HD360192 4.070 4.993 18.883 -1.7481 -2.1802 -0.3124 + 58ILE C60193 4.504 4.950 18.772 -0.5009 0.4801 -0.3724 + 58ILE O60194 4.520 4.947 18.894 0.5095 -0.2885 0.0852 + 59GLY N60195 4.604 4.926 18.681 -0.1634 -0.0926 -0.4316 + 59GLY HN60196 4.588 4.926 18.583 -0.2805 -0.4984 -0.4101 + 59GLY CA60197 4.747 4.900 18.724 -0.4409 -0.1423 0.0620 + 59GLY HA160198 4.801 4.900 18.631 0.1644 -1.1334 0.3965 + 59GLY HA260199 4.745 4.802 18.769 -1.7516 0.4517 1.3750 + 59GLY C60200 4.815 4.999 18.813 -0.2086 -0.2984 0.2982 + 59GLY O60201 4.870 4.967 18.919 0.6203 0.5554 0.0558 + 60HSD N60202 4.810 5.131 18.774 -0.1329 0.9761 0.0923 + 60HSD HN60203 4.760 5.153 18.690 -0.5160 -2.2242 -0.6297 + 60HSD CA60204 4.853 5.234 18.868 0.5774 -0.6814 0.3906 + 60HSD HA60205 4.946 5.211 18.918 0.7595 0.9959 0.8958 + 60HSD CB60206 4.873 5.368 18.793 -0.5678 -0.2580 -0.3158 + 60HSD HB160207 4.795 5.385 18.715 0.5773 0.0947 -1.4147 + 60HSD HB260208 4.960 5.360 18.725 -1.5046 -1.9419 -1.3953 + 60HSD ND160209 4.970 5.522 18.972 0.1903 0.1312 0.3545 + 60HSD HD160210 5.053 5.466 18.971 -0.9122 -1.6401 -2.0189 + 60HSD CG60211 4.866 5.493 18.883 0.6824 0.2651 -0.6183 + 60HSD CE160212 4.942 5.637 19.036 0.1416 0.5953 0.1137 + 60HSD HE160213 5.014 5.669 19.112 0.4496 0.2562 -0.0328 + 60HSD NE260214 4.827 5.685 19.000 -0.0601 0.0509 -0.2809 + 60HSD CD260215 4.776 5.597 18.901 -0.0000 0.4173 -0.1136 + 60HSD HD260216 4.676 5.608 18.861 -1.1827 2.0020 2.9322 + 60HSD C60217 4.766 5.259 18.987 -0.3762 0.4958 -0.4523 + 60HSD O60218 4.818 5.291 19.092 0.1525 -0.3120 0.1287 + 61LYS N60219 4.636 5.246 18.972 0.0538 -0.4651 -0.0798 + 61LYS HN60220 4.582 5.233 18.889 -1.3169 -0.7451 0.8303 + 61LYS CA60221 4.550 5.248 19.092 0.1436 0.3739 0.3483 + 61LYS HA60222 4.581 5.329 19.158 3.4869 -1.4473 1.2357 + 61LYS CB60223 4.406 5.283 19.057 0.9846 -0.6838 0.2060 + 61LYS HB160224 4.349 5.290 19.152 -2.3720 -0.7358 -1.6598 + 61LYS HB260225 4.350 5.205 19.001 0.3809 -1.1326 1.3998 + 61LYS CG60226 4.389 5.424 18.986 0.0317 0.8159 0.3064 + 61LYS HG160227 4.288 5.444 18.944 -0.0838 0.3798 0.3744 + 61LYS HG260228 4.460 5.416 18.901 -0.5812 -1.0333 -0.0677 + 61LYS CD60229 4.430 5.551 19.065 0.1661 0.1277 -0.1398 + 61LYS HD160230 4.433 5.635 18.993 -0.5954 0.3948 0.1348 + 61LYS HD260231 4.534 5.522 19.092 0.2564 -0.9003 -1.4871 + 61LYS CE60232 4.341 5.569 19.185 0.2949 -0.2878 -0.5309 + 61LYS HE160233 4.342 5.474 19.243 2.7661 0.3374 0.6029 + 61LYS HE260234 4.240 5.594 19.146 -0.2916 -1.5426 0.1257 + 61LYS NZ60235 4.383 5.671 19.273 -0.6914 -0.3433 0.3103 + 61LYS HZ160236 4.362 5.762 19.229 -1.6111 -0.7989 -0.2419 + 61LYS HZ260237 4.483 5.666 19.301 -0.8136 -1.0037 0.6485 + 61LYS HZ360238 4.331 5.672 19.363 -1.7893 -0.8911 -0.2997 + 61LYS C60239 4.560 5.127 19.193 -0.3925 -0.3978 0.2995 + 61LYS O60240 4.528 5.146 19.312 0.4156 -0.2190 0.2357 + 62LYS N60241 4.597 5.007 19.152 -0.0371 -1.1288 0.6620 + 62LYS HN60242 4.615 4.992 19.056 -0.6878 -0.5095 0.4353 + 62LYS CA60243 4.618 4.890 19.252 0.3829 0.2958 0.3346 + 62LYS HA60244 4.549 4.904 19.334 0.4348 0.9673 0.2698 + 62LYS CB60245 4.581 4.755 19.189 -0.0078 0.4808 0.2927 + 62LYS HB160246 4.480 4.765 19.145 -0.0913 1.4266 0.6710 + 62LYS HB260247 4.582 4.668 19.257 1.3764 0.9024 0.8578 + 62LYS CG60248 4.688 4.723 19.080 -0.3979 0.5488 -0.0766 + 62LYS HG160249 4.782 4.701 19.134 0.1700 0.3964 -1.1093 + 62LYS HG260250 4.701 4.806 19.008 0.0106 0.5256 -0.0341 + 62LYS CD60251 4.661 4.599 18.996 -0.5290 0.4541 0.3511 + 62LYS HD160252 4.753 4.595 18.934 -0.4259 0.8599 0.4801 + 62LYS HD260253 4.584 4.624 18.921 1.1406 1.3309 -1.1346 + 62LYS CE60254 4.619 4.471 19.073 0.8862 -0.0143 -0.5842 + 62LYS HE160255 4.597 4.387 19.003 -1.1051 -0.5491 0.6263 + 62LYS HE260256 4.532 4.492 19.138 2.6257 3.3132 0.9435 + 62LYS NZ60257 4.725 4.424 19.162 -0.7314 0.1864 -0.0839 + 62LYS HZ160258 4.701 4.339 19.217 1.4448 -0.4499 -0.0235 + 62LYS HZ260259 4.756 4.498 19.229 0.3535 -0.2127 -0.1262 + 62LYS HZ360260 4.805 4.404 19.099 -1.7754 -0.8314 -1.1269 + 62LYS C60261 4.758 4.889 19.307 0.4961 -0.1735 -0.6001 + 62LYS O60262 4.781 4.847 19.420 -0.5448 -0.0994 0.3223 + 63ASN N60263 4.848 4.948 19.231 -0.5269 0.0941 0.7220 + 63ASN HN60264 4.830 4.966 19.134 0.0370 -0.3694 0.5247 + 63ASN CA60265 4.987 4.988 19.279 0.2735 0.3302 -0.3775 + 63ASN HA60266 5.038 4.895 19.298 -0.4744 -0.2135 -0.9719 + 63ASN CB60267 5.065 5.070 19.180 -0.3527 -0.1593 0.0903 + 63ASN HB160268 4.990 5.138 19.135 -1.4729 -0.6726 1.1397 + 63ASN HB260269 5.090 4.997 19.100 0.2229 -0.6330 0.6982 + 63ASN CG60270 5.191 5.152 19.215 0.3019 0.1620 -0.0586 + 63ASN OD160271 5.185 5.276 19.193 0.0993 0.0530 -0.0330 + 63ASN ND260272 5.305 5.098 19.257 -1.3630 -0.5520 -0.3481 + 63ASN HD2160273 5.373 5.165 19.289 -1.7015 -0.1399 -0.4927 + 63ASN HD2260274 5.310 5.001 19.279 -0.0324 0.1183 2.8972 + 63ASN C60275 4.994 5.055 19.418 0.1153 -1.1364 0.5331 + 63ASN O60276 4.917 5.143 19.455 0.6909 0.0197 -0.0631 + 64GLN N60277 5.090 5.018 19.496 0.2418 0.1044 -0.0454 + 64GLN HN60278 5.151 4.949 19.460 1.3932 0.5207 1.0192 + 64GLN CA60279 5.099 5.063 19.637 0.3455 0.1753 0.0046 + 64GLN HA60280 5.026 5.139 19.659 -0.5704 -1.0759 1.4592 + 64GLN CB60281 5.097 4.943 19.738 0.5175 -0.2160 -0.4084 + 64GLN HB160282 5.121 4.984 19.838 -0.3822 1.0516 -0.6805 + 64GLN HB260283 5.172 4.871 19.701 0.6006 -0.1639 -0.3427 + 64GLN CG60284 4.968 4.857 19.734 0.2496 0.0157 -0.2262 + 64GLN HG160285 4.995 4.768 19.794 0.0617 -0.1994 -0.4611 + 64GLN HG260286 4.968 4.816 19.631 -0.5121 -1.5205 0.3510 + 64GLN CD60287 4.836 4.918 19.772 0.0266 -0.3056 0.6672 + 64GLN OE160288 4.756 4.864 19.841 0.1682 0.5081 -0.8124 + 64GLN NE260289 4.798 5.031 19.708 0.2482 0.1224 -0.5177 + 64GLN HE2160290 4.699 5.044 19.699 -0.4764 -3.3988 0.7494 + 64GLN HE2260291 4.871 5.065 19.650 0.1184 -1.0210 -1.4040 + 64GLN C60292 5.227 5.141 19.649 -0.2247 -0.4869 -0.4277 + 64GLN O60293 5.211 5.255 19.695 -0.1369 -0.1981 -0.0713 + 65ASP N60294 5.345 5.088 19.614 -0.7592 0.0445 -0.6259 + 65ASP HN60295 5.351 5.004 19.561 0.5258 1.6858 -3.2832 + 65ASP CA60296 5.479 5.148 19.622 -0.7258 0.4307 -0.0724 + 65ASP HA60297 5.498 5.164 19.727 0.8856 3.2307 -0.6854 + 65ASP CB60298 5.584 5.044 19.569 -0.4153 -0.2760 -0.1150 + 65ASP HB160299 5.563 5.022 19.462 1.7424 0.2297 -0.6932 + 65ASP HB260300 5.572 4.949 19.625 0.7956 -0.6186 -0.4016 + 65ASP CG60301 5.727 5.098 19.583 -0.2121 0.2729 0.1449 + 65ASP OD160302 5.757 5.164 19.688 -0.3703 -0.2590 0.1923 + 65ASP OD260303 5.805 5.065 19.494 -0.5386 -0.1765 -0.4407 + 65ASP C60304 5.487 5.286 19.552 0.3080 0.6728 0.5101 + 65ASP O60305 5.438 5.299 19.439 0.3575 -1.1225 -0.0922 + 66ALA N60306 5.547 5.391 19.616 0.2423 -0.6192 -0.2530 + 66ALA HN60307 5.604 5.362 19.693 -2.1614 -1.0992 1.4515 + 66ALA CA60308 5.548 5.521 19.561 -0.7348 -0.2641 -0.6134 + 66ALA HA60309 5.453 5.539 19.513 -1.4880 0.5252 1.0782 + 66ALA CB60310 5.564 5.626 19.672 -0.3754 -0.4131 -0.0274 + 66ALA HB160311 5.472 5.645 19.731 1.6026 2.7409 2.3474 + 66ALA HB260312 5.571 5.728 19.630 -0.1926 -0.7421 -0.8059 + 66ALA HB360313 5.644 5.608 19.747 0.7811 0.7049 -0.9568 + 66ALA C60314 5.660 5.536 19.462 0.7092 0.4316 0.3445 + 66ALA O60315 5.768 5.478 19.472 0.0786 0.0671 -0.3557 + 67CYS N60316 5.642 5.608 19.350 0.5709 -0.0934 -0.0867 + 67CYS HN60317 5.552 5.650 19.339 -0.6886 -3.2211 -3.3386 + 67CYS CA60318 5.734 5.638 19.248 0.0583 -0.2302 0.5869 + 67CYS HA60319 5.688 5.714 19.185 -2.0244 -1.4893 0.4957 + 67CYS CB60320 5.861 5.708 19.306 -0.1809 0.0512 -0.0892 + 67CYS HB160321 5.942 5.721 19.231 -1.1011 1.3545 -0.8905 + 67CYS HB260322 5.905 5.633 19.374 0.7037 -0.8647 -1.6099 + 67CYS SG60323 5.813 5.875 19.371 0.5498 0.0369 0.0816 + 67CYS HG160324 5.907 5.934 19.298 -0.8627 -0.3158 -2.1187 + 67CYS C60325 5.760 5.526 19.152 0.2026 0.9596 0.7317 + 67CYS O60326 5.808 5.543 19.040 0.4074 -0.0784 -0.1759 + 68GLY N60327 5.725 5.403 19.188 0.0289 0.0269 -0.2691 + 68GLY HN60328 5.664 5.397 19.267 -1.6199 -0.5976 -1.5366 + 68GLY CA60329 5.784 5.287 19.133 -0.5996 0.2375 0.4534 + 68GLY HA160330 5.802 5.217 19.213 1.1681 0.7875 0.5779 + 68GLY HA260331 5.875 5.321 19.086 0.7745 -0.1454 2.6879 + 68GLY C60332 5.699 5.213 19.029 -0.5449 0.3251 0.5983 + 68GLY O60333 5.746 5.133 18.951 -0.7552 0.1888 0.5035 + 69GLY N60334 5.569 5.248 19.020 0.2890 -0.0896 -0.4128 + 69GLY HN60335 5.531 5.312 19.086 0.8067 1.0250 -1.1844 + 69GLY CA60336 5.477 5.208 18.913 0.1489 -0.4775 -0.1312 + 69GLY HA160337 5.374 5.203 18.946 -0.2054 1.7466 -0.6833 + 69GLY HA260338 5.507 5.108 18.885 1.7944 0.0619 -0.3838 + 69GLY C60339 5.478 5.294 18.794 -0.1711 0.2594 -0.1508 + 69GLY O60340 5.557 5.385 18.786 0.2102 0.3992 0.0984 + 70VAL N60341 5.389 5.268 18.699 0.1257 -0.0190 -0.4394 + 70VAL HN60342 5.328 5.192 18.723 -0.5142 0.1924 -1.3234 + 70VAL CA60343 5.379 5.333 18.567 0.2062 0.3249 0.3156 + 70VAL HA60344 5.476 5.337 18.518 -0.5294 4.1672 -1.2599 + 70VAL CB60345 5.308 5.245 18.472 0.0003 1.6135 -0.2293 + 70VAL HB60346 5.313 5.278 18.366 1.7949 -0.6031 -0.9287 + 70VAL CG160347 5.367 5.105 18.474 -0.4300 0.3525 0.3972 + 70VAL HG1160348 5.326 5.054 18.385 0.3392 2.1451 -1.0458 + 70VAL HG1260349 5.345 5.054 18.571 0.0522 -2.5225 -0.9099 + 70VAL HG1360350 5.476 5.114 18.457 -0.5511 0.7448 -0.1737 + 70VAL CG260351 5.155 5.246 18.502 0.2729 -0.1708 -0.4327 + 70VAL HG2160352 5.136 5.248 18.611 0.5045 -0.0191 -0.3934 + 70VAL HG2260353 5.099 5.158 18.465 -3.1785 0.4217 2.7890 + 70VAL HG2360354 5.109 5.338 18.459 -1.1763 -0.5529 0.2411 + 70VAL C60355 5.332 5.481 18.568 -0.4695 0.0520 -0.0902 + 70VAL O60356 5.342 5.566 18.482 0.0554 -0.1851 0.0252 + 71GLY N60357 5.277 5.507 18.688 0.1305 -0.1487 -0.1419 + 71GLY HN60358 5.267 5.439 18.761 0.1348 0.1899 0.1752 + 71GLY CA60359 5.215 5.635 18.722 -0.1178 0.4889 0.4113 + 71GLY HA160360 5.301 5.701 18.727 -0.2610 0.9823 -2.1237 + 71GLY HA260361 5.168 5.629 18.819 -2.1540 -1.3426 -0.6040 + 71GLY C60362 5.110 5.695 18.619 0.3247 0.3615 0.0301 + 71GLY O60363 5.063 5.623 18.529 -0.0095 -0.3501 0.0886 + 72LEU N60364 5.068 5.818 18.641 -0.5242 0.0645 -0.2515 + 72LEU HN60365 5.097 5.860 18.727 -0.5111 1.1134 -0.7501 + 72LEU CA60366 4.982 5.895 18.556 -0.7211 -0.0154 -0.2875 + 72LEU HA60367 4.890 5.838 18.561 -0.2077 -0.7917 0.5958 + 72LEU CB60368 4.944 6.036 18.618 0.6147 -0.2152 -0.1403 + 72LEU HB160369 5.030 6.107 18.621 -0.2979 0.9433 -0.5293 + 72LEU HB260370 4.913 6.007 18.721 0.5671 -1.6742 -0.5514 + 72LEU CG60371 4.828 6.111 18.547 -0.2303 0.1682 0.2067 + 72LEU HG60372 4.868 6.133 18.446 1.3284 -1.0176 0.5300 + 72LEU CD160373 4.692 6.042 18.533 0.0753 0.1567 -0.0031 + 72LEU HD1160374 4.639 6.008 18.624 -0.2970 0.1421 -0.2231 + 72LEU HD1260375 4.696 5.954 18.466 -0.2206 0.3374 -0.2657 + 72LEU HD1360376 4.626 6.115 18.480 1.9736 0.8289 -1.5706 + 72LEU CD260377 4.800 6.248 18.616 -0.3586 0.5934 -0.1254 + 72LEU HD2160378 4.759 6.219 18.715 1.1045 -1.1146 0.0298 + 72LEU HD2260379 4.719 6.302 18.562 -1.6777 1.2622 2.3647 + 72LEU HD2360380 4.893 6.310 18.614 1.2060 -1.5537 -3.7660 + 72LEU C60381 5.034 5.925 18.420 0.0793 -0.1024 0.1101 + 72LEU O60382 4.952 5.934 18.330 0.3742 -0.1013 0.2049 + 73LEU N60383 5.170 5.944 18.399 -0.0867 -0.0140 0.3833 + 73LEU HN60384 5.227 5.942 18.480 0.0102 -2.6012 0.3297 + 73LEU CA60385 5.233 5.947 18.269 0.3857 0.5558 0.1493 + 73LEU HA60386 5.196 6.029 18.208 -0.3575 0.3258 0.2755 + 73LEU CB60387 5.379 5.969 18.297 0.3463 -0.1548 0.2021 + 73LEU HB160388 5.418 5.874 18.340 0.0825 -0.0402 0.6941 + 73LEU HB260389 5.385 6.048 18.374 0.3390 -1.4462 1.5738 + 73LEU CG60390 5.476 5.988 18.179 -0.1066 -0.4340 -1.1350 + 73LEU HG60391 5.512 5.897 18.126 0.2818 -1.6564 1.0911 + 73LEU CD160392 5.418 6.087 18.076 0.1356 0.3335 0.4014 + 73LEU HD1160393 5.486 6.097 17.988 0.6383 0.1327 0.7635 + 73LEU HD1260394 5.406 6.190 18.117 -1.3292 1.1873 -1.9413 + 73LEU HD1360395 5.319 6.048 18.045 0.1162 -2.3741 3.4369 + 73LEU CD260396 5.600 6.060 18.242 -0.1406 0.4821 -0.0289 + 73LEU HD2160397 5.647 6.008 18.328 0.6791 2.2612 0.6386 + 73LEU HD2260398 5.584 6.167 18.267 1.8010 0.4446 1.5768 + 73LEU HD2360399 5.682 6.052 18.168 0.5150 2.5632 0.4063 + 73LEU C60400 5.209 5.818 18.190 -0.5418 0.0404 -0.1213 + 73LEU O60401 5.180 5.826 18.073 0.2688 -0.1794 -0.6108 + 74GLY N60402 5.217 5.697 18.249 0.0146 0.0939 0.1997 + 74GLY HN60403 5.228 5.694 18.349 -1.0696 1.2613 0.3838 + 74GLY CA60404 5.166 5.574 18.186 -0.0193 -0.3083 -0.1970 + 74GLY HA160405 5.199 5.485 18.237 -0.4045 0.2840 1.1263 + 74GLY HA260406 5.213 5.575 18.089 -2.4299 0.3470 -1.4174 + 74GLY C60407 5.022 5.562 18.137 -0.0299 0.5084 0.0722 + 74GLY O60408 4.991 5.514 18.027 -0.6463 0.2717 -0.4602 + 75ILE N60409 4.930 5.616 18.224 0.3063 -0.3589 -0.0143 + 75ILE HN60410 4.967 5.644 18.312 0.2251 0.8253 -0.3384 + 75ILE CA60411 4.795 5.637 18.191 0.1021 -0.6910 0.0368 + 75ILE HA60412 4.753 5.542 18.161 0.7944 -0.7207 -0.8934 + 75ILE CB60413 4.708 5.688 18.312 0.1018 -0.6265 0.7457 + 75ILE HB60414 4.762 5.781 18.338 2.1096 -1.3933 -0.4531 + 75ILE CG260415 4.572 5.711 18.252 0.6637 -0.0452 -0.3200 + 75ILE HG2160416 4.524 5.615 18.225 0.6472 -0.4817 1.1683 + 75ILE HG2260417 4.567 5.784 18.168 -2.7354 -0.0998 -0.2894 + 75ILE HG2360418 4.504 5.754 18.328 0.5300 -0.7850 -0.0118 + 75ILE CG160419 4.705 5.594 18.435 -0.7534 0.4723 -0.2386 + 75ILE HG1160420 4.810 5.585 18.471 0.1083 2.6200 -2.0208 + 75ILE HG1260421 4.669 5.493 18.407 1.6954 -0.5143 -0.0417 + 75ILE CD60422 4.627 5.650 18.550 -0.4130 -0.8241 -0.3458 + 75ILE HD160423 4.674 5.737 18.600 -1.8410 -1.2285 1.8370 + 75ILE HD260424 4.605 5.575 18.629 3.3775 -1.0817 0.6415 + 75ILE HD360425 4.529 5.683 18.509 -0.1966 -0.7195 -0.7882 + 75ILE C60426 4.779 5.737 18.066 0.1557 -0.4399 -0.2053 + 75ILE O60427 4.705 5.714 17.971 0.3288 -0.0554 0.5636 + 76ALA N60428 4.853 5.847 18.070 0.5846 0.3308 0.1336 + 76ALA HN60429 4.910 5.876 18.147 2.1277 1.5676 -1.3752 + 76ALA CA60430 4.858 5.944 17.961 0.3600 0.5379 -0.0229 + 76ALA HA60431 4.757 5.979 17.943 -0.8871 -3.2297 -1.5131 + 76ALA CB60432 4.946 6.063 17.994 -0.0722 -0.0454 -0.2818 + 76ALA HB160433 5.055 6.039 17.999 0.0395 0.6360 1.2132 + 76ALA HB260434 4.919 6.091 18.099 1.3132 0.7233 -0.1069 + 76ALA HB360435 4.927 6.144 17.921 -1.2384 0.5544 0.6448 + 76ALA C60436 4.910 5.886 17.826 0.2827 -0.4134 0.1456 + 76ALA O60437 4.847 5.896 17.723 -0.0302 0.8561 0.2777 + 77TRP N60438 5.020 5.813 17.833 -1.0536 0.3629 0.0389 + 77TRP HN60439 5.066 5.800 17.921 1.8880 -0.1975 -1.4814 + 77TRP CA60440 5.081 5.735 17.719 -0.0645 0.5909 -0.6551 + 77TRP HA60441 5.103 5.802 17.637 2.2675 -1.5242 -1.8784 + 77TRP CB60442 5.222 5.679 17.755 -0.2158 0.0305 0.2928 + 77TRP HB160443 5.237 5.581 17.705 -0.4754 -0.9286 1.9998 + 77TRP HB260444 5.224 5.657 17.864 2.0379 2.2431 0.7935 + 77TRP CG60445 5.339 5.773 17.724 0.0283 -0.0561 -0.3247 + 77TRP CD160446 5.416 5.825 17.825 -0.0345 0.0893 -0.1332 + 77TRP HD160447 5.391 5.806 17.928 0.7076 -0.6471 -0.0759 + 77TRP NE160448 5.511 5.904 17.773 -0.0165 0.1631 -0.6100 + 77TRP HE160449 5.594 5.936 17.814 -0.3760 -0.2211 0.4604 + 77TRP CE260450 5.495 5.907 17.638 0.3452 -1.1384 0.1405 + 77TRP CD260451 5.396 5.826 17.602 0.1256 1.0775 -1.1771 + 77TRP CE360452 5.356 5.810 17.472 -0.2604 0.1682 0.0729 + 77TRP HE360453 5.273 5.750 17.438 0.9642 -1.5476 -0.0254 + 77TRP CZ360454 5.433 5.865 17.367 -0.2454 -0.4352 0.0811 + 77TRP HZ360455 5.409 5.859 17.262 0.9845 -2.0973 -0.1522 + 77TRP CZ260456 5.576 5.963 17.534 0.2717 0.0428 -0.5149 + 77TRP HZ260457 5.655 6.030 17.567 -0.9022 0.6735 1.1194 + 77TRP CH260458 5.545 5.939 17.399 -0.2097 0.4840 0.4707 + 77TRP HH260459 5.605 6.000 17.333 2.2577 -0.9907 1.2059 + 77TRP C60460 4.990 5.633 17.659 0.1588 0.0036 0.6414 + 77TRP O60461 4.965 5.621 17.538 -0.0547 -0.3065 -0.0787 + 78ALA N60462 4.926 5.551 17.743 -0.0469 -0.1108 -0.2945 + 78ALA HN60463 4.933 5.552 17.842 0.4570 1.0699 -0.3165 + 78ALA CA60464 4.826 5.450 17.702 -0.0298 -0.0786 -0.8764 + 78ALA HA60465 4.857 5.374 17.633 1.1015 -0.6570 0.2320 + 78ALA CB60466 4.768 5.373 17.823 1.0226 0.4598 0.4354 + 78ALA HB160467 4.860 5.337 17.873 1.3671 0.4720 -0.1693 + 78ALA HB260468 4.704 5.292 17.784 0.8900 0.5740 0.4156 + 78ALA HB360469 4.715 5.436 17.897 0.9780 -0.1530 0.9327 + 78ALA C60470 4.706 5.508 17.630 -0.6100 0.1502 0.2305 + 78ALA O60471 4.669 5.460 17.519 -0.3886 0.3693 -0.2095 + 79PHE N60472 4.645 5.621 17.676 -0.1185 -0.4031 -0.3959 + 79PHE HN60473 4.675 5.657 17.764 -1.6369 0.4156 -0.1767 + 79PHE CA60474 4.534 5.689 17.615 0.4166 0.6598 0.3065 + 79PHE HA60475 4.456 5.616 17.599 -0.8340 1.5623 2.0117 + 79PHE CB60476 4.473 5.796 17.710 -0.3596 -0.5583 0.6196 + 79PHE HB160477 4.430 5.874 17.644 4.4422 3.1096 1.3280 + 79PHE HB260478 4.549 5.847 17.772 0.6957 0.6500 -1.5286 + 79PHE CG60479 4.358 5.745 17.796 -0.3252 0.4171 -0.1838 + 79PHE CD160480 4.235 5.717 17.737 0.2001 -0.8853 -0.2519 + 79PHE HD160481 4.243 5.707 17.630 0.3628 -2.6746 -0.0996 + 79PHE CE160482 4.123 5.681 17.817 -0.2041 -0.8960 -0.2448 + 79PHE HE160483 4.023 5.661 17.781 -1.1695 -0.0568 1.8630 + 79PHE CZ60484 4.139 5.673 17.955 0.5656 0.0164 -0.0128 + 79PHE HZ60485 4.048 5.643 18.004 0.2628 0.8509 -0.0515 + 79PHE CD260486 4.372 5.741 17.930 -0.1429 -0.7089 0.1887 + 79PHE HD260487 4.467 5.763 17.976 0.3282 -1.4640 -0.3909 + 79PHE CE260488 4.267 5.698 18.014 -0.0522 0.3772 -0.1626 + 79PHE HE260489 4.273 5.691 18.122 -1.5999 1.7921 0.0591 + 79PHE C60490 4.568 5.741 17.477 -0.4144 -0.1174 0.9436 + 79PHE O60491 4.486 5.749 17.388 -0.4006 -0.0874 -0.6946 + 80GLY N60492 4.695 5.793 17.461 0.0362 -0.1741 1.0154 + 80GLY HN60493 4.756 5.807 17.539 0.3811 0.0284 0.7108 + 80GLY CA60494 4.747 5.833 17.329 0.0317 -0.1822 -0.5466 + 80GLY HA160495 4.840 5.880 17.354 0.4568 -1.5789 0.6495 + 80GLY HA260496 4.680 5.895 17.269 -1.6295 -1.9400 -0.6171 + 80GLY C60497 4.789 5.712 17.245 0.4011 0.0967 0.3437 + 80GLY O60498 4.757 5.703 17.128 -0.1166 0.0567 -0.3801 + 81GLY N60499 4.841 5.610 17.310 -0.3584 0.2958 -0.1405 + 81GLY HN60500 4.857 5.611 17.408 4.2615 -0.6015 -0.6961 + 81GLY CA60501 4.912 5.499 17.240 -0.5225 -0.0251 -0.2217 + 81GLY HA160502 4.964 5.439 17.313 -0.7694 0.1391 0.0954 + 81GLY HA260503 4.983 5.532 17.166 -1.1430 1.3197 -0.2570 + 81GLY C60504 4.821 5.414 17.160 0.2288 -0.2039 -0.0700 + 81GLY O60505 4.853 5.379 17.045 0.1265 0.0964 -0.0424 + 82MET N60506 4.709 5.376 17.218 -0.1328 -0.3914 0.1865 + 82MET HN60507 4.693 5.398 17.314 1.0292 -1.8193 0.7454 + 82MET CA60508 4.614 5.286 17.153 -0.2241 0.0409 0.5596 + 82MET HA60509 4.666 5.200 17.115 0.0329 1.2612 -2.0668 + 82MET CB60510 4.507 5.255 17.257 -0.2337 -0.1813 -0.1562 + 82MET HB160511 4.416 5.209 17.213 -0.8503 1.6617 -0.9217 + 82MET HB260512 4.468 5.347 17.306 1.4702 -0.3095 1.5588 + 82MET CG60513 4.560 5.155 17.363 -0.1998 -0.0176 -0.0240 + 82MET HG160514 4.471 5.133 17.426 -1.1641 -1.1663 -1.7277 + 82MET HG260515 4.634 5.205 17.429 -1.4299 0.4484 1.0564 + 82MET SD60516 4.633 4.996 17.305 -0.5138 -0.1196 0.0012 + 82MET CE60517 4.496 4.943 17.202 0.8762 -0.5022 -0.2705 + 82MET HE160518 4.399 4.959 17.255 0.5355 0.2559 -1.1049 + 82MET HE260519 4.501 4.837 17.167 2.6812 -0.5984 0.2027 + 82MET HE360520 4.488 5.009 17.113 -1.0043 1.5603 1.3130 + 82MET C60521 4.555 5.342 17.022 -0.2892 0.0992 -0.0079 + 82MET O60522 4.531 5.276 16.923 0.1584 -0.0254 -0.3706 + 83ILE N60523 4.529 5.472 17.024 -0.4770 0.3654 0.7972 + 83ILE HN60524 4.535 5.507 17.117 -1.0463 0.3102 0.8567 + 83ILE CA60525 4.498 5.553 16.901 0.5325 -0.3760 -0.5630 + 83ILE HA60526 4.413 5.503 16.856 0.8242 -0.4265 -1.0724 + 83ILE CB60527 4.451 5.697 16.933 0.3707 0.0042 1.0737 + 83ILE HB60528 4.544 5.734 16.982 -0.5236 1.4963 1.7155 + 83ILE CG260529 4.426 5.772 16.798 0.2304 0.2624 -0.6787 + 83ILE HG2160530 4.382 5.870 16.826 3.9703 1.8414 0.3513 + 83ILE HG2260531 4.363 5.714 16.729 0.4458 0.0275 -0.6810 + 83ILE HG2360532 4.517 5.792 16.737 -0.3810 2.6838 -0.9206 + 83ILE CG160533 4.336 5.710 17.024 0.8340 0.1700 -0.7845 + 83ILE HG1160534 4.338 5.819 17.048 -0.0742 0.1846 -0.7155 + 83ILE HG1260535 4.362 5.663 17.121 -0.5941 -0.9107 -0.8863 + 83ILE CD60536 4.191 5.670 16.984 0.1659 -0.0756 -0.2722 + 83ILE HD160537 4.132 5.609 17.055 0.5247 -3.0678 -2.3402 + 83ILE HD260538 4.203 5.607 16.893 0.1674 0.4347 -0.6279 + 83ILE HD360539 4.146 5.764 16.945 -0.8423 -0.1207 0.7299 + 83ILE C60540 4.610 5.547 16.792 -0.1873 -0.2954 -0.2708 + 83ILE O60541 4.584 5.522 16.677 0.2496 0.0655 -0.0933 + 84PHE N60542 4.738 5.556 16.833 0.0946 -0.0288 0.3814 + 84PHE HN60543 4.755 5.546 16.931 -2.4222 -4.5680 0.6262 + 84PHE CA60544 4.845 5.533 16.738 0.3379 -0.3984 0.5996 + 84PHE HA60545 4.833 5.602 16.655 -0.6669 -0.4572 0.6824 + 84PHE CB60546 4.978 5.560 16.805 -0.1245 0.3836 -0.1828 + 84PHE HB160547 4.986 5.488 16.890 0.1090 -0.4180 -0.8747 + 84PHE HB260548 4.986 5.664 16.844 -1.4766 0.3912 0.1134 + 84PHE CG60549 5.109 5.543 16.719 0.1459 0.8776 -0.2448 + 84PHE CD160550 5.109 5.550 16.583 -0.3311 -0.4739 0.1711 + 84PHE HD160551 5.018 5.574 16.530 -0.2683 -0.8998 -0.1387 + 84PHE CE160552 5.227 5.535 16.506 -0.0320 0.7125 0.0036 + 84PHE HE160553 5.215 5.532 16.398 0.4720 0.2174 -0.0442 + 84PHE CZ60554 5.347 5.518 16.577 -0.6010 0.6270 -0.1903 + 84PHE HZ60555 5.438 5.508 16.520 -1.5660 -0.1817 -1.6345 + 84PHE CD260556 5.232 5.533 16.785 0.4454 -0.0923 -0.7085 + 84PHE HD260557 5.236 5.563 16.888 2.3317 1.1369 -1.0808 + 84PHE CE260558 5.358 5.530 16.718 0.2891 0.6330 0.1977 + 84PHE HE260559 5.454 5.537 16.767 0.7378 -0.2672 -0.5272 + 84PHE C60560 4.836 5.396 16.678 -0.6236 0.8385 -0.2021 + 84PHE O60561 4.838 5.378 16.556 -0.1947 -0.1800 -0.0223 + 85ILE N60562 4.815 5.287 16.759 -0.4394 0.1702 -0.1857 + 85ILE HN60563 4.819 5.302 16.858 -0.6200 -1.7794 0.1575 + 85ILE CA60564 4.817 5.149 16.710 -0.0250 -0.3577 -0.7363 + 85ILE HA60565 4.911 5.130 16.659 1.6240 -0.3751 2.1110 + 85ILE CB60566 4.819 5.058 16.827 0.2087 -0.2266 -0.7650 + 85ILE HB60567 4.750 5.095 16.905 2.4603 0.4352 1.0317 + 85ILE CG260568 4.798 4.907 16.784 0.3964 0.8870 0.3458 + 85ILE HG2160569 4.879 4.868 16.719 -0.0682 -0.8280 0.7478 + 85ILE HG2260570 4.707 4.889 16.723 1.1652 -0.2570 -0.5006 + 85ILE HG2360571 4.778 4.854 16.880 -0.5396 1.2445 0.3608 + 85ILE CG160572 4.953 5.076 16.905 0.0236 -0.5344 0.0018 + 85ILE HG1160573 4.959 4.990 16.975 1.4217 0.1519 0.7672 + 85ILE HG1260574 4.940 5.169 16.966 0.9600 0.6054 -1.4776 + 85ILE CD60575 5.079 5.090 16.821 0.1112 -0.3959 0.4751 + 85ILE HD160576 5.091 5.190 16.776 -0.7775 0.7727 2.6392 + 85ILE HD260577 5.087 5.018 16.738 -1.4237 -1.7902 1.4634 + 85ILE HD360578 5.170 5.078 16.884 1.2100 -0.1680 -1.0287 + 85ILE C60579 4.698 5.120 16.622 -0.2728 0.2358 -0.1624 + 85ILE O60580 4.706 5.063 16.510 -0.3275 0.1930 0.0226 + 86LEU N60581 4.585 5.155 16.677 -0.2219 0.1130 0.8899 + 86LEU HN60582 4.583 5.198 16.766 -0.9020 1.4517 0.2553 + 86LEU CA60583 4.462 5.128 16.610 0.0350 -0.0569 -0.2531 + 86LEU HA60584 4.478 5.027 16.574 2.6749 -0.1830 1.0501 + 86LEU CB60585 4.341 5.149 16.707 0.6056 -0.5266 0.5842 + 86LEU HB160586 4.248 5.145 16.648 2.3517 2.3432 -2.7382 + 86LEU HB260587 4.349 5.252 16.749 -0.8626 -0.3861 0.5741 + 86LEU CG60588 4.336 5.040 16.820 -0.0328 -0.1468 -0.2309 + 86LEU HG60589 4.436 5.046 16.867 -0.5156 2.6139 0.6533 + 86LEU CD160590 4.241 5.095 16.926 0.2680 -0.6037 -0.5054 + 86LEU HD1160591 4.141 5.097 16.878 0.6467 -0.8034 -1.3226 + 86LEU HD1260592 4.274 5.197 16.958 -1.9692 0.6765 -1.9915 + 86LEU HD1360593 4.238 5.031 17.017 -0.6036 0.4446 0.2437 + 86LEU CD260594 4.316 4.892 16.786 0.1334 -0.0665 -0.5614 + 86LEU HD2160595 4.413 4.851 16.750 0.4544 0.0930 0.1155 + 86LEU HD2260596 4.243 4.886 16.703 -1.1951 -0.9099 0.6283 + 86LEU HD2360597 4.287 4.829 16.872 1.3861 0.4852 0.2927 + 86LEU C60598 4.436 5.202 16.478 1.0133 0.5103 -0.6183 + 86LEU O60599 4.382 5.140 16.387 -0.1542 0.6114 -0.1889 + 87VAL N60600 4.468 5.332 16.464 0.2918 0.5719 0.2717 + 87VAL HN60601 4.509 5.388 16.536 0.1277 2.3550 -0.9425 + 87VAL CA60602 4.448 5.409 16.342 0.3134 0.1634 -0.0367 + 87VAL HA60603 4.353 5.385 16.296 -0.6491 0.5270 1.6621 + 87VAL CB60604 4.444 5.561 16.369 0.5712 0.0127 -0.7095 + 87VAL HB60605 4.535 5.582 16.429 0.8727 -1.8325 -0.4666 + 87VAL CG160606 4.444 5.646 16.244 0.5760 -0.3585 0.1795 + 87VAL HG1160607 4.367 5.610 16.172 -0.1828 0.4535 0.5699 + 87VAL HG1260608 4.549 5.662 16.211 0.8148 -0.1359 1.0362 + 87VAL HG1360609 4.417 5.751 16.266 1.7039 -0.2743 1.1991 + 87VAL CG260610 4.317 5.592 16.455 -1.0851 0.7954 0.1196 + 87VAL HG2160611 4.324 5.687 16.512 -0.3825 0.3513 0.7863 + 87VAL HG2260612 4.304 5.521 16.538 -0.2931 1.7199 1.0685 + 87VAL HG2360613 4.226 5.592 16.391 -1.8779 1.4623 1.2094 + 87VAL C60614 4.553 5.363 16.243 -0.9586 0.5095 0.1360 + 87VAL O60615 4.524 5.360 16.122 -0.3988 -0.1523 -0.4897 + 88TYR N60616 4.674 5.313 16.293 0.6994 -0.4927 0.2426 + 88TYR HN60617 4.694 5.317 16.391 -2.6805 -0.4240 1.0735 + 88TYR CA60618 4.774 5.257 16.209 -0.2851 -0.4796 -0.1384 + 88TYR HA60619 4.788 5.319 16.121 -0.1540 -0.2818 0.0207 + 88TYR CB60620 4.911 5.247 16.274 0.4395 0.3219 -0.0349 + 88TYR HB160621 4.906 5.180 16.363 -3.4407 -1.8729 -1.6714 + 88TYR HB260622 4.957 5.338 16.319 0.7821 0.4994 -0.7268 + 88TYR CG60623 5.021 5.203 16.177 0.3527 0.2450 -0.5283 + 88TYR CD160624 5.093 5.304 16.114 0.7702 -0.6282 0.4819 + 88TYR HD160625 5.074 5.409 16.131 -0.4328 -0.6684 -0.4794 + 88TYR CE160626 5.197 5.271 16.025 -0.8422 0.4594 0.4291 + 88TYR HE160627 5.249 5.350 15.973 2.0665 -1.4789 0.1423 + 88TYR CZ60628 5.220 5.134 15.993 0.1237 -0.2435 -0.1422 + 88TYR OH60629 5.314 5.100 15.889 -0.0658 -0.4689 -0.0118 + 88TYR HH60630 5.329 5.185 15.846 -2.3281 -1.8460 -4.1316 + 88TYR CD260631 5.057 5.070 16.170 -0.3796 0.0585 -0.2698 + 88TYR HD260632 5.018 4.989 16.230 0.8758 1.7907 3.2077 + 88TYR CE260633 5.152 5.039 16.071 0.0601 0.0015 1.3783 + 88TYR HE260634 5.173 4.935 16.048 0.6804 0.8126 -2.3819 + 88TYR C60635 4.733 5.124 16.140 0.2247 0.7189 0.1126 + 88TYR O60636 4.741 5.111 16.020 -1.0228 0.0290 0.2714 + 89CYS N60637 4.682 5.030 16.219 -0.0230 -0.3660 -0.4714 + 89CYS HN60638 4.680 5.052 16.316 -0.9173 1.7826 -0.9116 + 89CYS CA60639 4.614 4.910 16.173 -0.2905 0.1399 0.3697 + 89CYS HA60640 4.675 4.854 16.103 -1.9789 -0.2344 -0.8585 + 89CYS CB60641 4.567 4.807 16.290 -0.4776 -0.7518 -0.1334 + 89CYS HB160642 4.528 4.713 16.246 0.5064 -1.3387 0.2198 + 89CYS HB260643 4.491 4.850 16.358 -0.0229 -2.5100 1.5546 + 89CYS SG60644 4.719 4.770 16.386 0.2489 0.2547 -0.3106 + 89CYS HG160645 4.727 4.899 16.413 -0.7782 0.2120 0.2508 + 89CYS C60646 4.488 4.939 16.085 -0.5310 -0.7710 0.0565 + 89CYS O60647 4.475 4.876 15.982 -0.0186 -0.2852 0.4597 + 90THR N60648 4.397 5.028 16.127 -0.5418 0.2130 -0.0890 + 90THR HN60649 4.414 5.075 16.213 -3.4498 0.8606 0.2267 + 90THR CA60650 4.264 5.034 16.068 -0.4223 0.4314 -0.1074 + 90THR HA60651 4.255 4.950 16.001 2.0344 0.1625 -0.1853 + 90THR CB60652 4.150 5.018 16.159 -0.0670 0.3036 0.4340 + 90THR HB60653 4.055 4.995 16.107 -0.3440 2.8379 -0.2906 + 90THR OG160654 4.149 5.124 16.248 0.4011 1.1296 -0.5414 + 90THR HG160655 4.233 5.127 16.294 0.7488 0.3225 -1.1050 + 90THR CG260656 4.184 4.894 16.257 0.4260 0.2751 0.5806 + 90THR HG2160657 4.162 4.809 16.188 0.4186 0.3927 0.4365 + 90THR HG2260658 4.120 4.885 16.347 2.0537 -1.8375 1.5902 + 90THR HG2360659 4.291 4.878 16.282 0.2616 0.6186 1.5495 + 90THR C60660 4.235 5.153 15.973 -0.2670 -0.0261 0.0626 + 90THR O60661 4.126 5.162 15.914 0.0252 -0.8720 -0.4514 + 91ALA N60662 4.334 5.239 15.946 0.5382 0.0205 0.2712 + 91ALA HN60663 4.422 5.249 15.992 -0.0832 2.7276 1.0687 + 91ALA CA60664 4.304 5.338 15.848 -0.6268 -0.1175 -0.0850 + 91ALA HA60665 4.227 5.400 15.891 0.3084 1.7043 -0.9688 + 91ALA CB60666 4.421 5.439 15.837 0.5063 -0.0005 -0.3243 + 91ALA HB160667 4.443 5.484 15.936 0.4194 -0.3904 -0.1258 + 91ALA HB260668 4.396 5.522 15.767 0.8012 -1.0651 -1.7277 + 91ALA HB360669 4.517 5.388 15.815 0.1960 -0.4903 -0.5525 + 91ALA C60670 4.270 5.292 15.709 0.1147 -1.0326 -0.6882 + 91ALA O60671 4.181 5.343 15.648 0.1145 -0.1112 -0.1861 + 92GLY N60672 4.331 5.189 15.654 0.1201 -0.2538 0.0307 + 92GLY HN60673 4.410 5.154 15.704 0.2416 1.0546 0.7994 + 92GLY CA60674 4.300 5.133 15.521 -0.0582 -0.2939 0.2154 + 92GLY HA160675 4.383 5.066 15.505 1.0522 0.3983 2.5987 + 92GLY HA260676 4.282 5.213 15.451 -0.3783 -1.2672 -0.8475 + 92GLY C60677 4.187 5.035 15.522 -0.1895 0.1668 0.0750 + 92GLY O60678 4.159 4.964 15.421 -0.2499 0.3714 -0.0706 + 93ILE N60679 4.118 5.032 15.635 0.5071 0.4824 0.2627 + 93ILE HN60680 4.147 5.088 15.712 0.4246 -0.7184 1.1922 + 93ILE CA60681 4.019 4.935 15.668 0.4787 0.0433 -0.0666 + 93ILE HA60682 4.007 4.867 15.585 -1.8006 -0.0777 0.2776 + 93ILE CB60683 4.040 4.854 15.802 -0.2497 -0.1425 -0.2149 + 93ILE HB60684 4.035 4.921 15.890 -0.7666 -0.6617 0.1576 + 93ILE CG260685 3.914 4.766 15.822 -0.3159 0.2232 -0.7879 + 93ILE HG2160686 3.917 4.694 15.906 -2.8641 1.0989 0.1501 + 93ILE HG2260687 3.888 4.714 15.727 3.4021 -2.0606 -0.7536 + 93ILE HG2360688 3.825 4.826 15.852 0.9743 2.1127 -0.5970 + 93ILE CG160689 4.163 4.763 15.804 0.5411 -0.0999 0.4132 + 93ILE HG1160690 4.166 4.711 15.901 -0.4058 -0.4855 0.2385 + 93ILE HG1260691 4.248 4.835 15.807 -2.2118 3.3998 0.8853 + 93ILE CD60692 4.178 4.664 15.687 -0.1551 -0.2618 -0.1806 + 93ILE HD160693 4.165 4.706 15.585 -0.0870 0.9203 0.2798 + 93ILE HD260694 4.114 4.574 15.697 0.5739 -0.9071 -1.1494 + 93ILE HD360695 4.277 4.615 15.693 -0.6059 -1.2076 -0.3948 + 93ILE C60696 3.882 5.006 15.676 -0.0209 1.1646 -0.1913 + 93ILE O60697 3.800 5.005 15.587 -0.2613 0.2737 0.0942 + 94SER N60698 3.855 5.070 15.799 0.1509 0.6833 0.1846 + 94SER HN60699 3.931 5.062 15.864 1.4494 0.4832 -1.2883 + 94SER CA60700 3.743 5.161 15.831 0.8264 0.1039 0.7013 + 94SER HA60701 3.662 5.142 15.762 0.1054 -2.0797 2.0790 + 94SER CB60702 3.690 5.133 15.973 0.3554 0.2467 -0.6511 + 94SER HB160703 3.642 5.033 15.971 1.6637 -0.4691 1.1357 + 94SER HB260704 3.614 5.209 16.002 -1.9191 -1.4702 -1.7881 + 94SER OG60705 3.801 5.127 16.063 0.1377 0.0217 0.3429 + 94SER HG160706 3.766 5.174 16.139 -0.0564 -0.2156 0.4008 + 94SER C60707 3.779 5.310 15.839 0.3039 -0.2658 0.1141 + 94SER O60708 3.689 5.388 15.818 0.0596 0.0073 -0.1423 + 95GLY N60709 3.908 5.347 15.869 0.2647 0.1292 0.2782 + 95GLY HN60710 3.976 5.275 15.880 -0.4056 -1.0533 -2.4938 + 95GLY CA60711 3.936 5.487 15.889 -1.3069 -0.2145 0.0091 + 95GLY HA160712 3.863 5.551 15.841 -2.1459 -1.0286 0.1627 + 95GLY HA260713 4.028 5.503 15.835 -2.3302 0.2411 -1.6581 + 95GLY C60714 3.955 5.517 16.041 -0.0102 -0.1750 0.4145 + 95GLY O60715 3.975 5.640 16.077 -0.0752 -0.2550 -0.0278 + 96GLY N60716 3.956 5.410 16.123 0.0450 0.0217 0.4568 + 96GLY HN60717 3.948 5.317 16.089 1.0322 -0.1142 0.5699 + 96GLY CA60718 3.982 5.397 16.269 0.4887 -0.7329 0.2182 + 96GLY HA160719 4.090 5.396 16.274 0.6962 0.4027 -2.2852 + 96GLY HA260720 3.939 5.301 16.293 0.1904 -0.5382 0.4688 + 96GLY C60721 3.921 5.500 16.351 0.9810 -0.1237 -0.6025 + 96GLY O60722 3.985 5.579 16.425 -0.1369 0.1668 -0.0285 + 97HSD N60723 3.789 5.513 16.333 0.2139 0.3363 0.4582 + 97HSD HN60724 3.745 5.433 16.292 1.7907 -0.0288 -0.5862 + 97HSD CA60725 3.713 5.622 16.395 -0.1556 -0.5105 0.0042 + 97HSD HA60726 3.770 5.708 16.365 0.3639 -0.3820 1.3069 + 97HSD CB60727 3.571 5.641 16.326 0.3282 0.8329 0.7692 + 97HSD HB160728 3.534 5.731 16.381 2.4318 0.8318 2.3246 + 97HSD HB260729 3.507 5.553 16.346 1.7427 -0.1523 1.0781 + 97HSD ND160730 3.685 5.665 16.103 0.8782 0.1349 -0.1704 + 97HSD HD160731 3.775 5.641 16.139 1.3028 1.6327 -0.1573 + 97HSD CG60732 3.568 5.669 16.172 0.0934 0.5010 0.4692 + 97HSD CE160733 3.657 5.700 15.980 -0.2006 -0.4339 0.6391 + 97HSD HE160734 3.729 5.690 15.899 -0.7244 -0.5930 0.1840 + 97HSD NE260735 3.531 5.729 15.961 0.5319 -0.7337 0.0933 + 97HSD CD260736 3.471 5.707 16.086 0.0745 -0.2476 0.0453 + 97HSD HD260737 3.367 5.733 16.101 0.1441 0.6593 -0.9103 + 97HSD C60738 3.698 5.632 16.545 -1.2620 0.0196 -0.4766 + 97HSD O60739 3.714 5.736 16.603 -0.2517 -0.1949 -1.3721 + 98ILE N60740 3.661 5.518 16.606 -0.1098 -0.3597 -0.6165 + 98ILE HN60741 3.637 5.446 16.541 -1.9844 -0.5852 0.2496 + 98ILE CA60742 3.664 5.474 16.741 0.0695 -1.0935 -0.3248 + 98ILE HA60743 3.616 5.378 16.733 -0.8333 -0.7029 0.2588 + 98ILE CB60744 3.803 5.457 16.795 -0.7065 0.4092 0.2822 + 98ILE HB60745 3.854 5.555 16.790 0.2213 0.1217 2.8133 + 98ILE CG260746 3.813 5.412 16.936 0.2347 0.3072 0.4206 + 98ILE HG2160747 3.917 5.381 16.962 1.1288 3.0020 0.4446 + 98ILE HG2260748 3.745 5.326 16.953 1.1555 -0.6687 -0.6687 + 98ILE HG2360749 3.800 5.505 16.996 1.7137 0.4740 0.5357 + 98ILE CG160750 3.892 5.367 16.707 -0.5820 0.6405 0.3202 + 98ILE HG1160751 3.987 5.353 16.763 -1.3866 -1.1613 1.3343 + 98ILE HG1260752 3.923 5.410 16.610 2.0293 -2.4944 -0.4166 + 98ILE CD60753 3.830 5.235 16.653 -0.0713 0.1499 0.3499 + 98ILE HD160754 3.784 5.170 16.730 -1.6637 1.7596 0.8282 + 98ILE HD260755 3.901 5.181 16.587 -0.5073 -0.7897 0.6409 + 98ILE HD360756 3.742 5.262 16.591 -1.3452 -2.1740 1.0534 + 98ILE C60757 3.576 5.552 16.840 -0.9681 0.2026 0.1102 + 98ILE O60758 3.550 5.514 16.953 0.5778 -0.1479 -0.6803 + 99ASN N60759 3.537 5.674 16.803 -0.4090 -0.5631 0.3115 + 99ASN HN60760 3.549 5.685 16.705 -1.0701 -0.8174 0.1929 + 99ASN CA60761 3.476 5.771 16.885 -0.5460 -0.1254 0.5687 + 99ASN HA60762 3.445 5.729 16.979 -2.2350 2.0702 1.0861 + 99ASN CB60763 3.595 5.866 16.907 1.5146 -1.1193 0.3806 + 99ASN HB160764 3.628 5.907 16.809 1.5072 -0.2198 0.7417 + 99ASN HB260765 3.682 5.807 16.942 2.0454 0.1216 1.2502 + 99ASN CG60766 3.563 5.989 16.997 -0.7095 0.4545 0.4690 + 99ASN OD160767 3.449 6.027 17.021 0.4104 0.6401 -0.2269 + 99ASN ND260768 3.670 6.064 17.030 0.0695 -0.8640 0.7541 + 99ASN HD2160769 3.655 6.130 17.104 0.4038 -0.8421 0.8031 + 99ASN HD2260770 3.763 6.036 17.006 0.0269 -1.7779 1.5951 + 99ASN C60771 3.353 5.838 16.816 -0.3366 -0.4847 0.3347 + 99ASN O60772 3.358 5.904 16.712 -0.9000 -0.2344 -0.0583 + 100PRO N60773 3.241 5.833 16.883 0.3524 -0.4860 -0.3250 + 100PRO CD60774 3.207 5.738 16.981 -0.2721 0.1515 -0.1914 + 100PRO HD160775 3.250 5.773 17.077 1.1335 0.0462 -0.7607 + 100PRO HD260776 3.239 5.634 16.959 -1.2648 -0.3262 0.5688 + 100PRO CA60777 3.122 5.901 16.839 0.6018 -0.3799 -0.0433 + 100PRO HA60778 3.078 5.853 16.752 -0.1638 0.4874 -0.1567 + 100PRO CB60779 3.011 5.874 16.941 0.0038 0.2069 0.2743 + 100PRO HB160780 2.918 5.862 16.881 -0.1499 -0.7244 0.6825 + 100PRO HB260781 3.020 5.948 17.024 1.0401 0.5378 -0.1159 + 100PRO CG60782 3.058 5.741 17.005 0.2666 -0.1210 0.5566 + 100PRO HG160783 3.034 5.740 17.113 0.2744 0.2627 0.5653 + 100PRO HG260784 3.021 5.657 16.943 -1.4912 2.0091 -1.4957 + 100PRO C60785 3.129 6.048 16.806 -0.2686 0.0976 0.0128 + 100PRO O60786 3.061 6.084 16.717 0.3189 0.4219 0.1553 + 101ALA N60787 3.214 6.119 16.879 -0.4391 0.1799 0.2866 + 101ALA HN60788 3.261 6.079 16.957 1.5875 -3.0581 -2.3127 + 101ALA CA60789 3.240 6.263 16.856 0.4367 -0.1739 0.3529 + 101ALA HA60790 3.140 6.299 16.835 -0.1042 -0.3801 2.4267 + 101ALA CB60791 3.300 6.337 16.987 -0.1311 0.6527 0.4009 + 101ALA HB160792 3.235 6.315 17.075 -1.1626 -0.6313 -0.6334 + 101ALA HB260793 3.303 6.446 16.965 -0.9321 0.7864 0.9304 + 101ALA HB360794 3.402 6.296 17.005 -0.7486 -1.5821 -0.7452 + 101ALA C60795 3.315 6.290 16.733 -0.4567 -0.1267 0.8652 + 101ALA O60796 3.280 6.377 16.651 0.0398 1.1901 -0.3760 + 102VAL N60797 3.424 6.211 16.706 0.5204 -0.5104 -0.4757 + 102VAL HN60798 3.444 6.129 16.758 0.8900 -0.2476 -0.2001 + 102VAL CA60799 3.504 6.216 16.583 0.2935 -0.3006 -0.0046 + 102VAL HA60800 3.525 6.320 16.566 2.7078 -0.6248 0.5216 + 102VAL CB60801 3.639 6.134 16.588 -0.3987 0.2865 -0.0484 + 102VAL HB60802 3.612 6.033 16.624 -0.9773 0.7584 0.9043 + 102VAL CG160803 3.706 6.124 16.449 -0.3127 0.1481 0.1704 + 102VAL HG1160804 3.728 6.226 16.412 1.2803 0.0490 0.7675 + 102VAL HG1260805 3.656 6.070 16.366 1.5756 -0.7315 -0.4617 + 102VAL HG1360806 3.806 6.077 16.461 -0.8084 -1.3592 -1.1965 + 102VAL CG260807 3.738 6.202 16.684 0.5327 -0.0574 0.7728 + 102VAL HG2160808 3.838 6.155 16.690 0.3046 -0.8723 -0.9307 + 102VAL HG2260809 3.694 6.204 16.786 -1.7707 -0.7947 -0.1417 + 102VAL HG2360810 3.754 6.304 16.643 1.5015 -0.8149 -0.8614 + 102VAL C60811 3.427 6.165 16.461 0.0051 -0.3301 0.5603 + 102VAL O60812 3.432 6.223 16.348 0.3015 -0.2605 -0.2983 + 103THR N60813 3.348 6.062 16.471 0.0061 0.0073 -0.1241 + 103THR HN60814 3.351 6.018 16.561 2.0348 4.8975 2.6160 + 103THR CA60815 3.261 6.010 16.369 0.1296 0.2385 0.1423 + 103THR HA60816 3.320 5.988 16.281 -1.9658 -2.2341 -0.7737 + 103THR CB60817 3.188 5.873 16.402 -0.2586 0.0940 0.2254 + 103THR HB60818 3.115 5.888 16.484 -0.4718 0.4028 -0.0145 + 103THR OG160819 3.291 5.783 16.447 -0.1844 0.3267 0.1560 + 103THR HG160820 3.315 5.820 16.533 0.5692 1.9881 -0.7230 + 103THR CG260821 3.135 5.807 16.275 0.8334 -0.1935 -0.5507 + 103THR HG2160822 3.220 5.810 16.204 3.3716 2.3162 2.2899 + 103THR HG2260823 3.052 5.869 16.235 1.1567 0.8969 0.3861 + 103THR HG2360824 3.087 5.709 16.295 -2.0699 1.3723 0.7947 + 103THR C60825 3.154 6.105 16.332 -0.3366 -0.4539 0.7722 + 103THR O60826 3.126 6.134 16.215 -0.3292 0.6566 -0.3382 + 104PHE N60827 3.092 6.166 16.434 -0.0482 -0.3063 0.1129 + 104PHE HN60828 3.108 6.130 16.525 1.7394 -0.4990 -0.2424 + 104PHE CA60829 3.000 6.280 16.424 0.3581 0.3110 -0.1086 + 104PHE HA60830 2.925 6.244 16.355 3.3646 1.0078 -4.0543 + 104PHE CB60831 2.936 6.319 16.562 0.3481 -0.3407 -0.4141 + 104PHE HB160832 3.021 6.348 16.627 0.9104 0.5205 -1.4955 + 104PHE HB260833 2.882 6.226 16.590 0.9455 -0.3532 0.7466 + 104PHE CG60834 2.844 6.438 16.543 0.1450 -0.1552 -0.2349 + 104PHE CD160835 2.707 6.418 16.513 -0.5234 -0.5859 -0.2384 + 104PHE HD160836 2.670 6.319 16.493 -0.3013 -0.2776 -2.4522 + 104PHE CE160837 2.622 6.525 16.504 -0.0184 0.1096 0.8545 + 104PHE HE160838 2.515 6.515 16.495 -0.0218 0.6539 0.1887 + 104PHE CZ60839 2.663 6.656 16.536 -0.2079 0.0276 -0.0826 + 104PHE HZ60840 2.602 6.745 16.526 0.2654 0.1898 -1.7559 + 104PHE CD260841 2.885 6.571 16.578 0.0124 0.6410 -0.5246 + 104PHE HD260842 2.985 6.590 16.613 -0.3684 -1.8535 2.3815 + 104PHE CE260843 2.799 6.679 16.569 0.1707 -0.2801 0.0767 + 104PHE HE260844 2.833 6.780 16.585 0.9221 -0.4064 -0.6335 + 104PHE C60845 3.071 6.394 16.345 0.2632 1.2225 -0.5175 + 104PHE O60846 3.014 6.440 16.246 0.1534 0.5687 0.4069 + 105GLY N60847 3.193 6.426 16.381 -0.0293 -0.1024 0.8562 + 105GLY HN60848 3.233 6.374 16.456 0.5496 -0.5674 0.2293 + 105GLY CA60849 3.263 6.538 16.314 -0.2178 0.1285 0.1845 + 105GLY HA160850 3.355 6.548 16.371 -0.8295 -3.4920 2.0989 + 105GLY HA260851 3.199 6.625 16.318 1.7594 1.6216 2.1739 + 105GLY C60852 3.293 6.510 16.172 -0.4565 -0.0375 -0.2953 + 105GLY O60853 3.289 6.597 16.087 -0.7164 0.3744 -0.0574 + 106LEU N60854 3.316 6.378 16.133 0.0363 -0.2270 -0.0206 + 106LEU HN60855 3.339 6.312 16.204 -1.2883 -1.4245 -0.6540 + 106LEU CA60856 3.346 6.341 15.994 0.5627 1.2934 -0.0493 + 106LEU HA60857 3.399 6.426 15.954 1.1975 1.6273 1.4305 + 106LEU CB60858 3.427 6.203 15.992 0.6200 -0.1173 0.3747 + 106LEU HB160859 3.426 6.166 15.888 -1.3912 -2.4862 1.1356 + 106LEU HB260860 3.370 6.123 16.045 1.5465 -0.2762 1.1599 + 106LEU CG60861 3.561 6.197 16.056 0.3680 0.3153 0.1132 + 106LEU HG60862 3.564 6.265 16.144 1.5603 -0.3796 0.6454 + 106LEU CD160863 3.599 6.054 16.104 0.0235 -0.0736 -0.3058 + 106LEU HD1160864 3.687 6.065 16.171 0.2534 1.6639 -0.8355 + 106LEU HD1260865 3.621 5.981 16.023 -1.3994 -0.9655 0.0785 + 106LEU HD1360866 3.514 6.008 16.159 0.3525 -1.5229 -0.9731 + 106LEU CD260867 3.659 6.252 15.950 -0.2172 0.0260 0.0889 + 106LEU HD2160868 3.767 6.255 15.974 0.2825 -0.8965 -1.8396 + 106LEU HD2260869 3.616 6.352 15.930 -2.1567 -0.5525 1.1172 + 106LEU HD2360870 3.663 6.189 15.858 0.2322 0.4951 -0.2207 + 106LEU C60871 3.216 6.335 15.916 0.2946 0.7794 0.4367 + 106LEU O60872 3.208 6.355 15.794 0.0336 0.0899 0.7383 + 107LEU N60873 3.100 6.309 15.989 0.1582 0.4167 -0.3211 + 107LEU HN60874 3.098 6.281 16.085 0.0237 0.1294 -0.4078 + 107LEU CA60875 2.962 6.308 15.929 0.1351 0.3664 0.4642 + 107LEU HA60876 2.962 6.251 15.837 -0.5671 -0.5849 1.0378 + 107LEU CB60877 2.863 6.246 16.041 -0.0291 0.5183 0.1830 + 107LEU HB160878 2.878 6.293 16.141 -0.0533 2.0623 -0.5104 + 107LEU HB260879 2.902 6.142 16.037 2.0631 1.3149 -1.3409 + 107LEU CG60880 2.712 6.254 16.003 0.1342 0.1138 -0.3339 + 107LEU HG60881 2.684 6.353 15.960 -0.4344 -0.1012 -0.4741 + 107LEU CD160882 2.678 6.149 15.898 -0.1328 0.2566 -0.4741 + 107LEU HD1160883 2.737 6.145 15.804 0.5794 -0.4499 -0.0034 + 107LEU HD1260884 2.569 6.160 15.875 -0.4485 1.4943 1.4421 + 107LEU HD1360885 2.690 6.048 15.942 1.1067 0.9817 0.9498 + 107LEU CD260886 2.627 6.231 16.127 0.1929 -0.7549 -1.6889 + 107LEU HD2160887 2.612 6.319 16.193 -0.4962 -1.3013 -1.1095 + 107LEU HD2260888 2.657 6.141 16.184 1.1293 0.9899 0.7531 + 107LEU HD2360889 2.523 6.206 16.099 -1.2049 -0.5870 2.6255 + 107LEU C60890 2.920 6.454 15.894 -0.6437 0.2048 -0.8324 + 107LEU O60891 2.856 6.471 15.788 0.1206 -0.6688 0.0723 + 108LEU N60892 2.950 6.555 15.979 0.3683 0.2305 -0.4534 + 108LEU HN60893 2.997 6.534 16.065 -1.5535 -0.0820 0.6003 + 108LEU CA60894 2.936 6.696 15.939 0.4191 0.5224 -1.1303 + 108LEU HA60895 2.834 6.703 15.906 0.0680 -1.4611 -0.6386 + 108LEU CB60896 2.974 6.797 16.045 -0.5593 -0.1070 -0.1505 + 108LEU HB160897 2.938 6.896 16.010 2.1384 1.5996 1.5273 + 108LEU HB260898 3.084 6.799 16.058 -0.8565 0.5095 3.0202 + 108LEU CG60899 2.914 6.781 16.189 0.3431 -0.2905 -0.7219 + 108LEU HG60900 2.937 6.686 16.243 0.4054 0.6435 0.9441 + 108LEU CD160901 2.974 6.887 16.278 -0.0809 -0.3236 0.0709 + 108LEU HD1160902 2.948 6.987 16.237 -1.3201 -0.3964 0.6346 + 108LEU HD1260903 3.084 6.873 16.282 -0.1772 -0.8546 1.1133 + 108LEU HD1360904 2.932 6.877 16.380 -0.0880 -0.6319 0.0387 + 108LEU CD260905 2.762 6.804 16.195 0.8991 0.1531 0.5473 + 108LEU HD2160906 2.716 6.728 16.129 1.4486 -0.2137 0.5732 + 108LEU HD2260907 2.731 6.909 16.177 -0.3499 -0.2270 0.3874 + 108LEU HD2360908 2.720 6.778 16.295 2.1229 0.9002 1.2834 + 108LEU C60909 3.000 6.737 15.806 -0.0797 0.0667 -0.5715 + 108LEU O60910 2.930 6.782 15.714 -0.2897 0.1751 -0.0315 + 109ALA N60911 3.134 6.704 15.792 0.2138 0.1424 -0.1937 + 109ALA HN60912 3.181 6.660 15.868 -1.6207 1.4583 1.8272 + 109ALA CA60913 3.217 6.754 15.680 0.0458 -0.4803 0.7629 + 109ALA HA60914 3.175 6.850 15.653 1.4280 -0.4218 -1.3583 + 109ALA CB60915 3.363 6.788 15.729 -0.1521 -0.0853 0.5438 + 109ALA HB160916 3.425 6.697 15.750 1.1637 0.9199 1.1955 + 109ALA HB260917 3.367 6.850 15.821 0.8954 1.4153 -0.4637 + 109ALA HB360918 3.405 6.851 15.648 -1.7190 -1.5096 -1.4598 + 109ALA C60919 3.215 6.669 15.551 -0.3127 -1.0253 -0.1430 + 109ALA O60920 3.301 6.680 15.459 0.1809 0.2887 0.7969 + 110ARG N60921 3.110 6.583 15.543 0.8272 0.8602 -0.2894 + 110ARG HN60922 3.049 6.589 15.621 1.6079 1.4883 0.2885 + 110ARG CA60923 3.072 6.504 15.431 -0.1447 0.1370 0.3677 + 110ARG HA60924 2.973 6.463 15.447 1.2387 -3.5162 0.5250 + 110ARG CB60925 3.061 6.587 15.295 -0.1151 0.5098 0.4339 + 110ARG HB160926 3.008 6.521 15.224 -1.7295 1.3963 0.7693 + 110ARG HB260927 3.164 6.601 15.257 0.2106 -1.8677 0.2814 + 110ARG CG60928 2.985 6.716 15.301 0.6887 0.1097 -0.0612 + 110ARG HG160929 2.957 6.738 15.195 -2.7027 1.0338 0.8835 + 110ARG HG260930 3.048 6.798 15.341 0.0311 0.7362 -0.2747 + 110ARG CD60931 2.845 6.703 15.373 0.0132 0.0147 0.1969 + 110ARG HD160932 2.853 6.703 15.484 0.0835 -2.6479 0.2461 + 110ARG HD260933 2.813 6.602 15.340 1.5334 -1.3979 2.7540 + 110ARG NE60934 2.751 6.810 15.319 0.4501 0.0446 0.1961 + 110ARG HE60935 2.787 6.867 15.244 1.2984 -0.4464 0.2212 + 110ARG CZ60936 2.643 6.848 15.386 0.0198 0.1461 0.7530 + 110ARG NH160937 2.562 6.941 15.335 0.3354 0.9780 0.1821 + 110ARG HH1160938 2.471 6.947 15.375 -0.4014 1.5590 -1.5296 + 110ARG HH1260939 2.584 6.980 15.246 -0.3722 0.0750 -0.4131 + 110ARG NH260940 2.601 6.787 15.498 0.4463 -0.1652 1.0419 + 110ARG HH2160941 2.647 6.702 15.525 0.8801 0.4467 2.3356 + 110ARG HH2260942 2.506 6.796 15.527 0.4161 -1.7700 1.5204 + 110ARG C60943 3.160 6.383 15.398 0.5064 0.3210 -0.7962 + 110ARG O60944 3.156 6.330 15.292 -0.3080 0.1004 -0.3688 + 111LYS N60945 3.243 6.336 15.499 0.4436 -0.7666 0.0416 + 111LYS HN60946 3.253 6.385 15.585 -0.2104 -2.3671 1.0672 + 111LYS CA60947 3.332 6.229 15.482 -0.7761 0.3895 0.0792 + 111LYS HA60948 3.349 6.212 15.376 -2.8914 -1.7706 -0.0046 + 111LYS CB60949 3.469 6.242 15.548 -0.4148 -0.0274 -0.0531 + 111LYS HB160950 3.528 6.148 15.543 3.0018 1.8534 1.4072 + 111LYS HB260951 3.461 6.275 15.653 0.9620 -0.2600 0.1409 + 111LYS CG60952 3.555 6.352 15.473 -0.5460 0.1702 -0.0254 + 111LYS HG160953 3.646 6.381 15.529 -1.3150 1.7127 0.4665 + 111LYS HG260954 3.493 6.444 15.472 -0.7979 0.0087 0.4155 + 111LYS CD60955 3.589 6.315 15.331 -0.2678 0.3727 0.7220 + 111LYS HD160956 3.493 6.328 15.277 -0.1781 -0.0979 0.4440 + 111LYS HD260957 3.612 6.207 15.318 0.9024 0.8389 -1.6188 + 111LYS CE60958 3.696 6.394 15.263 0.0960 0.2302 -0.3128 + 111LYS HE160959 3.794 6.369 15.309 0.3859 3.0813 0.8319 + 111LYS HE260960 3.676 6.503 15.273 -3.1055 0.2182 -4.0321 + 111LYS NZ60961 3.713 6.361 15.119 0.2219 0.0606 0.1608 + 111LYS HZ160962 3.794 6.417 15.084 -0.6467 1.0817 -0.2782 + 111LYS HZ260963 3.629 6.386 15.063 0.2267 0.0001 0.1273 + 111LYS HZ360964 3.743 6.263 15.102 2.0678 0.5598 0.2813 + 111LYS C60965 3.267 6.094 15.515 -0.9435 0.0611 -0.6043 + 111LYS O60966 3.315 5.992 15.460 0.1747 0.3319 0.5221 + 112VAL N60967 3.166 6.092 15.601 -0.1401 0.2494 0.0099 + 112VAL HN60968 3.129 6.178 15.635 -2.0219 -0.7695 0.6717 + 112VAL CA60969 3.104 5.964 15.647 -0.4618 -0.8479 0.3018 + 112VAL HA60970 3.139 5.881 15.586 0.3707 0.2036 -0.6925 + 112VAL CB60971 3.139 5.935 15.791 -0.0581 -0.2935 0.6136 + 112VAL HB60972 3.113 6.023 15.854 -0.1649 1.0779 -1.2774 + 112VAL CG160973 3.062 5.819 15.856 -0.5242 -0.3160 -0.2731 + 112VAL HG1160974 3.094 5.721 15.816 1.2594 -0.1257 0.6136 + 112VAL HG1260975 2.954 5.827 15.832 -0.3182 -1.2520 -1.5871 + 112VAL HG1360976 3.077 5.816 15.966 1.7230 0.7784 -0.5033 + 112VAL CG260977 3.290 5.917 15.801 0.1432 -0.5068 -0.0840 + 112VAL HG2160978 3.335 5.838 15.737 -0.0206 -0.4954 -0.2126 + 112VAL HG2260979 3.306 5.887 15.907 0.0510 -1.2406 -0.2711 + 112VAL HG2360980 3.345 6.012 15.782 2.2204 -1.8078 -0.9296 + 112VAL C60981 2.957 5.977 15.627 0.3971 0.3357 -0.0713 + 112VAL O60982 2.901 6.077 15.670 0.2651 -0.5432 0.3187 + 113SER N60983 2.887 5.884 15.562 0.6625 0.5416 -0.7191 + 113SER HN60984 2.930 5.801 15.526 -0.2690 0.2348 -1.1570 + 113SER CA60985 2.741 5.884 15.558 0.4770 -0.1743 0.2381 + 113SER HA60986 2.716 5.983 15.523 2.7419 0.4904 0.3182 + 113SER CB60987 2.679 5.782 15.464 0.1932 0.3107 0.6863 + 113SER HB160988 2.724 5.805 15.365 -1.7673 0.2862 -0.2787 + 113SER HB260989 2.571 5.799 15.443 0.1070 -0.0095 0.8554 + 113SER OG60990 2.715 5.646 15.479 0.0515 -0.1504 0.1822 + 113SER HG160991 2.707 5.604 15.393 0.5208 -1.1069 0.5906 + 113SER C60992 2.665 5.868 15.684 0.0938 -0.7655 0.5208 + 113SER O60993 2.719 5.826 15.784 0.3162 0.3486 -0.1307 + 114LEU N60994 2.535 5.912 15.689 -0.4217 -0.0124 -0.2442 + 114LEU HN60995 2.501 5.969 15.615 2.2260 1.2337 -0.5972 + 114LEU CA60996 2.444 5.893 15.795 -0.9598 -0.3023 -0.2022 + 114LEU HA60997 2.488 5.938 15.883 -1.1725 -0.7661 0.1502 + 114LEU CB60998 2.312 5.965 15.765 0.4455 0.6872 -0.3067 + 114LEU HB160999 2.262 5.926 15.674 2.0818 -0.9469 -0.5487 + 114LEU HB261000 2.329 6.072 15.737 -1.0984 1.3670 1.1471 + 114LEU CG61001 2.199 5.963 15.870 0.1999 0.1617 -0.1317 + 114LEU HG61002 2.187 5.857 15.899 1.7604 0.1699 0.6537 + 114LEU CD161003 2.235 6.037 15.997 0.0042 -0.4204 0.7432 + 114LEU HD1161004 2.178 6.030 16.092 -2.9465 0.4656 -0.8518 + 114LEU HD1261005 2.240 6.144 15.969 0.3550 -0.8596 -0.9625 + 114LEU HD1361006 2.338 6.009 16.026 -0.4543 -2.8026 0.2717 + 114LEU CD261007 2.067 6.021 15.826 -0.6652 -0.1735 0.1383 + 114LEU HD2161008 1.990 6.004 15.904 -0.8908 -0.6338 -0.1818 + 114LEU HD2261009 2.014 5.971 15.742 -1.6329 -0.0175 0.6460 + 114LEU HD2361010 2.070 6.129 15.800 1.2872 -0.0932 0.5006 + 114LEU C61011 2.432 5.748 15.831 -0.3338 0.0801 -0.4962 + 114LEU O61012 2.437 5.710 15.951 -0.8779 0.2178 -0.0783 + 115ILE N61013 2.419 5.655 15.732 0.3154 -0.3515 -0.3455 + 115ILE HN61014 2.406 5.680 15.636 0.8474 -0.7036 -0.5200 + 115ILE CA61015 2.409 5.508 15.751 -0.6331 0.1708 -0.1392 + 115ILE HA61016 2.347 5.481 15.835 0.4084 -3.9112 -0.4858 + 115ILE CB61017 2.349 5.434 15.637 0.7221 0.5625 -0.1246 + 115ILE HB61018 2.414 5.431 15.547 1.3570 -0.2308 0.3426 + 115ILE CG261019 2.319 5.287 15.683 -0.0878 0.4514 0.3258 + 115ILE HG2161020 2.268 5.280 15.782 -0.5232 1.5942 0.2043 + 115ILE HG2261021 2.401 5.213 15.685 -1.6131 -1.3156 0.9653 + 115ILE HG2361022 2.242 5.243 15.615 -0.1074 -0.8814 1.1782 + 115ILE CG161023 2.210 5.499 15.596 0.9785 -0.5378 0.0073 + 115ILE HG1161024 2.154 5.440 15.520 -0.8844 1.0754 0.0472 + 115ILE HG1261025 2.226 5.589 15.533 -0.8869 -0.7102 -0.7866 + 115ILE CD61026 2.100 5.527 15.711 -0.3445 -1.0182 0.5469 + 115ILE HD161027 2.091 5.445 15.786 -0.9033 0.0476 1.6800 + 115ILE HD261028 2.006 5.563 15.664 0.8403 0.0141 -1.1424 + 115ILE HD361029 2.140 5.611 15.771 2.6614 -2.4230 0.6675 + 115ILE C61030 2.541 5.452 15.798 -0.3004 -0.3574 0.0853 + 115ILE O61031 2.546 5.354 15.868 -0.0377 0.4230 0.3760 + 116ARG N61032 2.656 5.498 15.750 -0.1714 -0.7174 0.3596 + 116ARG HN61033 2.649 5.569 15.681 -1.6918 -1.2236 -0.0552 + 116ARG CA61034 2.782 5.448 15.795 -0.1204 0.3413 0.5539 + 116ARG HA61035 2.771 5.341 15.798 3.1317 -0.2620 -2.1325 + 116ARG CB61036 2.897 5.491 15.697 -0.1422 -0.7312 -0.4746 + 116ARG HB161037 2.905 5.600 15.681 -3.0088 -0.4085 -0.1632 + 116ARG HB261038 2.867 5.444 15.601 -0.3064 0.0597 -0.8092 + 116ARG CG61039 3.033 5.444 15.753 -0.0781 0.3508 -0.9350 + 116ARG HG161040 3.027 5.334 15.771 -1.1685 0.6832 1.0120 + 116ARG HG261041 3.048 5.489 15.854 -2.0629 -3.7448 1.4562 + 116ARG CD61042 3.146 5.477 15.659 -0.3813 -0.0068 0.4127 + 116ARG HD161043 3.233 5.434 15.712 -0.0885 -1.1820 -0.9370 + 116ARG HD261044 3.154 5.586 15.643 -1.9195 0.3055 1.5130 + 116ARG NE61045 3.115 5.396 15.535 0.0784 0.3933 -0.0330 + 116ARG HE61046 3.035 5.425 15.482 -0.0267 -0.4901 -0.3670 + 116ARG CZ61047 3.194 5.318 15.468 0.4716 0.2880 -0.0152 + 116ARG NH161048 3.311 5.277 15.505 -0.6547 0.3510 -0.4168 + 116ARG HH1161049 3.347 5.317 15.589 0.6780 -1.8759 0.1709 + 116ARG HH1261050 3.378 5.252 15.434 0.3407 1.5539 0.0655 + 116ARG NH261051 3.134 5.269 15.358 0.7163 -0.1873 -0.2914 + 116ARG HH2161052 3.046 5.316 15.348 0.2774 -0.3523 2.0684 + 116ARG HH2261053 3.172 5.199 15.299 1.0677 -0.2484 0.0066 + 116ARG C61054 2.807 5.493 15.936 -0.2739 0.3195 -0.4473 + 116ARG O61055 2.846 5.410 16.019 -0.6864 -0.1984 -0.1178 + 117ALA N61056 2.776 5.621 15.975 0.0419 -0.2821 0.3366 + 117ALA HN61057 2.736 5.681 15.906 -0.1883 -1.3831 -0.5054 + 117ALA CA61058 2.800 5.664 16.116 -0.1579 -0.2405 0.1482 + 117ALA HA61059 2.897 5.629 16.148 -0.0712 1.4206 1.8830 + 117ALA CB61060 2.804 5.814 16.112 -0.9532 0.2305 -0.3588 + 117ALA HB161061 2.702 5.854 16.094 0.0118 3.4104 0.6006 + 117ALA HB261062 2.875 5.851 16.035 1.6103 -0.9838 1.2793 + 117ALA HB361063 2.831 5.853 16.212 1.9954 0.2812 -1.0761 + 117ALA C61064 2.708 5.615 16.223 -0.4910 -0.4582 -0.5965 + 117ALA O61065 2.751 5.604 16.335 -0.5104 0.1866 -0.3106 + 118VAL N61066 2.575 5.581 16.199 0.0547 -0.4885 -0.1319 + 118VAL HN61067 2.519 5.613 16.123 0.4302 -0.0604 -0.2349 + 118VAL CA61068 2.499 5.520 16.307 0.7458 0.1228 0.1485 + 118VAL HA61069 2.520 5.582 16.393 1.5238 0.4133 -0.2467 + 118VAL CB61070 2.356 5.519 16.271 1.5826 0.4416 0.3017 + 118VAL HB61071 2.340 5.481 16.168 0.3930 1.8362 -0.0696 + 118VAL CG161072 2.276 5.437 16.372 0.0242 0.6399 0.7349 + 118VAL HG1161073 2.304 5.330 16.365 -1.1416 0.3477 0.3807 + 118VAL HG1261074 2.166 5.445 16.359 0.1673 1.3865 -0.1028 + 118VAL HG1361075 2.292 5.458 16.480 0.5802 -0.0416 0.7899 + 118VAL CG261076 2.291 5.661 16.276 0.0498 0.2325 0.2882 + 118VAL HG2161077 2.180 5.666 16.280 0.0836 2.5344 -0.3586 + 118VAL HG2261078 2.327 5.729 16.196 1.8334 -0.6533 0.2823 + 118VAL HG2361079 2.325 5.718 16.366 0.8699 0.1991 0.0125 + 118VAL C61080 2.550 5.374 16.335 -0.8367 1.2250 0.6089 + 118VAL O61081 2.558 5.333 16.449 0.2676 0.2326 -0.2885 + 119GLY N61082 2.606 5.309 16.226 -0.0403 -0.0760 0.2839 + 119GLY HN61083 2.603 5.355 16.138 2.1409 2.2929 1.3248 + 119GLY CA61084 2.653 5.174 16.239 -0.0668 -0.2766 -0.0346 + 119GLY HA161085 2.670 5.136 16.140 0.5784 2.4925 -1.0823 + 119GLY HA261086 2.596 5.119 16.312 -0.6218 0.4661 0.1021 + 119GLY C61087 2.796 5.169 16.310 0.3150 -0.6489 -0.6528 + 119GLY O61088 2.827 5.087 16.395 0.3646 0.4302 -0.3495 + 120TYR N61089 2.881 5.264 16.273 -0.0033 -0.3391 -0.3239 + 120TYR HN61090 2.862 5.310 16.187 0.2249 0.9043 0.2718 + 120TYR CA61091 3.006 5.294 16.335 0.1340 0.0885 -0.2824 + 120TYR HA61092 3.066 5.204 16.339 -0.9933 -0.6487 2.7623 + 120TYR CB61093 3.090 5.402 16.268 0.0003 0.2407 0.1248 + 120TYR HB161094 3.158 5.444 16.345 -0.7088 -0.0850 0.9466 + 120TYR HB261095 3.022 5.482 16.230 -0.2790 -0.3570 -0.6614 + 120TYR CG61096 3.184 5.361 16.150 0.5312 -0.0177 0.0199 + 120TYR CD161097 3.155 5.261 16.059 -0.2645 0.5109 0.7009 + 120TYR HD161098 3.069 5.197 16.071 -0.1707 -0.1973 -1.7635 + 120TYR CE161099 3.239 5.220 15.957 0.1076 0.5454 0.1780 + 120TYR HE161100 3.213 5.144 15.884 0.4449 0.1531 0.4617 + 120TYR CZ61101 3.342 5.308 15.928 -0.8280 -0.1391 -0.3569 + 120TYR OH61102 3.429 5.275 15.823 0.1689 -0.5015 -0.9597 + 120TYR HH61103 3.507 5.330 15.834 0.9951 -1.5087 -1.6021 + 120TYR CD261104 3.301 5.433 16.130 0.1370 -0.4926 0.0740 + 120TYR HD261105 3.337 5.507 16.199 2.0162 -1.4455 0.1834 + 120TYR CE261106 3.381 5.412 16.016 -0.2691 0.3369 -0.1081 + 120TYR HE261107 3.465 5.472 15.986 -0.6931 -0.0486 -2.2308 + 120TYR C61108 2.983 5.326 16.480 0.2678 -0.4377 -0.2100 + 120TYR O61109 3.045 5.272 16.571 0.2197 0.7876 -0.2829 + 121MET N61110 2.893 5.420 16.510 -0.0689 -0.1069 -0.5868 + 121MET HN61111 2.843 5.468 16.438 0.4945 1.6655 0.1510 + 121MET CA61112 2.859 5.446 16.652 0.5151 -0.0174 0.0297 + 121MET HA61113 2.950 5.484 16.695 0.0889 -0.1560 1.0861 + 121MET CB61114 2.747 5.558 16.657 -0.0870 1.1455 -0.0221 + 121MET HB161115 2.687 5.561 16.751 -0.1679 0.6193 -0.0554 + 121MET HB261116 2.667 5.542 16.582 -0.9901 1.8124 0.7659 + 121MET CG61117 2.804 5.699 16.636 0.1786 0.2659 0.5233 + 121MET HG161118 2.866 5.695 16.544 -0.1676 0.0985 0.2929 + 121MET HG261119 2.875 5.727 16.717 1.1620 0.3484 -0.3550 + 121MET SD61120 2.668 5.819 16.602 0.1349 -0.1980 -0.2275 + 121MET CE61121 2.756 5.966 16.554 -0.5685 0.0669 -0.7995 + 121MET HE161122 2.693 6.056 16.573 -1.1489 -0.8400 1.9838 + 121MET HE261123 2.770 5.958 16.444 0.6349 0.1347 -0.6683 + 121MET HE361124 2.863 5.972 16.583 -0.3595 -1.9033 -1.0510 + 121MET C61125 2.799 5.325 16.737 -0.3637 0.0145 0.1564 + 121MET O61126 2.837 5.304 16.850 -0.0714 0.2388 0.2633 + 122VAL N61127 2.717 5.238 16.674 -0.3113 0.0823 0.4183 + 122VAL HN61128 2.681 5.248 16.582 1.9430 1.6214 -0.3718 + 122VAL CA61129 2.674 5.110 16.740 -0.1316 -0.0243 0.0419 + 122VAL HA61130 2.632 5.145 16.833 2.0104 2.2136 0.2803 + 122VAL CB61131 2.579 5.032 16.648 0.2065 -1.0389 0.5420 + 122VAL HB61132 2.621 5.006 16.549 -1.6935 0.5761 -0.7493 + 122VAL CG161133 2.548 4.891 16.701 0.8433 0.4772 0.1850 + 122VAL HG1161134 2.627 4.837 16.756 -0.0214 -2.4305 -1.2349 + 122VAL HG1261135 2.495 4.832 16.623 3.6960 0.7196 -2.1093 + 122VAL HG1361136 2.463 4.895 16.773 1.1773 0.2304 0.5959 + 122VAL CG261137 2.446 5.106 16.649 0.4367 0.5724 -0.1335 + 122VAL HG2161138 2.379 5.064 16.570 -0.7465 0.5014 0.8878 + 122VAL HG2261139 2.465 5.211 16.616 1.3940 0.6227 0.5433 + 122VAL HG2361140 2.398 5.111 16.748 1.5496 0.2218 0.4459 + 122VAL C61141 2.786 5.022 16.783 -0.2421 -0.4686 0.2116 + 122VAL O61142 2.797 4.977 16.900 0.1267 -0.6538 0.3733 + 123ALA N61143 2.881 5.002 16.683 -0.2674 0.4528 0.2880 + 123ALA HN61144 2.854 5.048 16.599 -1.6716 1.1658 1.0900 + 123ALA CA61145 3.006 4.925 16.681 0.9218 0.4072 0.0339 + 123ALA HA61146 2.979 4.824 16.706 -0.5071 1.0315 1.1576 + 123ALA CB61147 3.076 4.929 16.542 -0.2033 0.2214 0.3061 + 123ALA HB161148 3.096 5.033 16.508 1.6687 -0.6022 -1.2296 + 123ALA HB261149 3.011 4.870 16.474 0.0297 -1.5913 1.5851 + 123ALA HB361150 3.174 4.879 16.552 -0.7090 -1.3412 -1.8875 + 123ALA C61151 3.102 4.969 16.785 -0.6284 0.0375 0.7179 + 123ALA O61152 3.148 4.894 16.867 -0.2023 -0.3315 -0.1488 + 124GLN N61153 3.123 5.105 16.798 0.4786 0.9366 0.3140 + 124GLN HN61154 3.083 5.162 16.727 0.9747 -0.2306 -0.9456 + 124GLN CA61155 3.195 5.172 16.906 -0.0688 -0.0867 -0.8542 + 124GLN HA61156 3.296 5.133 16.907 -0.3873 -0.9548 0.4318 + 124GLN CB61157 3.209 5.326 16.880 -0.3513 0.6732 0.5870 + 124GLN HB161158 3.260 5.378 16.964 1.2965 -2.3082 1.5483 + 124GLN HB261159 3.110 5.375 16.868 0.5572 2.6902 0.8752 + 124GLN CG61160 3.300 5.357 16.754 -0.1274 -0.1679 1.1704 + 124GLN HG161161 3.289 5.269 16.687 -0.1028 0.9648 -0.3715 + 124GLN HG261162 3.407 5.369 16.780 0.3779 -2.0255 0.1553 + 124GLN CD61163 3.259 5.480 16.668 0.1457 0.4080 -0.1006 + 124GLN OE161164 3.167 5.551 16.712 -0.1007 -0.2824 0.3385 + 124GLN NE261165 3.330 5.512 16.562 -0.5908 -0.4939 0.3154 + 124GLN HE2161166 3.382 5.440 16.517 -2.6721 0.8020 -4.8790 + 124GLN HE2261167 3.319 5.604 16.525 -1.1170 -0.3897 0.7131 + 124GLN C61168 3.140 5.158 17.047 -0.1186 -0.1115 -0.8024 + 124GLN O61169 3.215 5.123 17.140 -0.4368 -0.0463 -0.4836 + 125CYS N61170 3.006 5.182 17.066 0.8503 0.4249 -0.1143 + 125CYS HN61171 2.950 5.225 16.995 2.6476 1.8266 -0.7854 + 125CYS CA61172 2.941 5.169 17.200 -1.0949 -0.0175 0.3870 + 125CYS HA61173 2.994 5.235 17.268 -0.8032 -0.2426 0.3811 + 125CYS CB61174 2.803 5.233 17.199 0.1949 0.5207 -0.0466 + 125CYS HB161175 2.761 5.212 17.300 0.8689 -0.7035 -0.0032 + 125CYS HB261176 2.734 5.187 17.124 2.3161 -0.5252 -1.4525 + 125CYS SG61177 2.810 5.414 17.168 -0.2653 0.3266 0.0668 + 125CYS HG161178 2.843 5.410 17.040 0.2908 0.9945 0.1856 + 125CYS C61179 2.942 5.030 17.264 -0.0627 -0.1101 0.2833 + 125CYS O61180 2.970 5.014 17.380 -0.2144 -0.1244 -0.5160 + 126LEU N61181 2.912 4.927 17.177 -0.4765 0.3004 0.2391 + 126LEU HN61182 2.873 4.952 17.089 0.9663 0.7308 -0.3090 + 126LEU CA61183 2.927 4.784 17.212 -0.0677 0.7765 -0.6347 + 126LEU HA61184 2.876 4.780 17.307 -0.4640 1.9300 -0.7821 + 126LEU CB61185 2.866 4.691 17.100 -0.4843 -0.0231 -0.7017 + 126LEU HB161186 2.890 4.586 17.130 -2.6541 -0.9458 -1.9479 + 126LEU HB261187 2.919 4.717 17.006 -1.0653 1.6647 -0.5885 + 126LEU CG61188 2.713 4.697 17.078 -0.4027 0.1664 -0.8242 + 126LEU HG61189 2.673 4.800 17.065 0.4117 0.6206 0.1720 + 126LEU CD161190 2.674 4.609 16.965 0.0920 0.2083 0.1064 + 126LEU HD1161191 2.564 4.616 16.948 -0.2628 -1.5541 1.3839 + 126LEU HD1261192 2.689 4.501 16.985 -0.2066 0.3784 1.2783 + 126LEU HD1361193 2.723 4.635 16.868 0.0208 1.4116 0.3812 + 126LEU CD261194 2.633 4.648 17.200 0.2787 0.4549 -0.7991 + 126LEU HD2161195 2.648 4.538 17.211 -1.2068 0.2009 -1.1173 + 126LEU HD2261196 2.523 4.656 17.185 0.2834 -0.4063 -1.3647 + 126LEU HD2361197 2.652 4.702 17.295 -0.1756 1.1503 -1.0958 + 126LEU C61198 3.069 4.739 17.233 0.3228 -0.2981 -0.1846 + 126LEU O61199 3.098 4.655 17.320 -1.1369 0.1445 0.1230 + 127GLY N61200 3.173 4.792 17.157 -0.2583 -0.0093 -0.0867 + 127GLY HN61201 3.158 4.848 17.076 1.8520 -3.1885 -2.9404 + 127GLY CA61202 3.314 4.762 17.186 -0.0242 0.3749 0.0273 + 127GLY HA161203 3.380 4.804 17.112 -0.9925 -0.1483 -1.1733 + 127GLY HA261204 3.322 4.655 17.201 0.4807 0.2239 -1.2479 + 127GLY C61205 3.358 4.820 17.316 0.0227 0.5196 0.1838 + 127GLY O61206 3.424 4.751 17.388 -0.2956 -0.2707 -0.1982 + 128ALA N61207 3.322 4.941 17.346 0.2756 -1.1061 0.2838 + 128ALA HN61208 3.265 4.990 17.280 -0.2458 -2.2709 -0.1627 + 128ALA CA61209 3.345 5.013 17.469 0.5515 -0.7532 -0.1106 + 128ALA HA61210 3.452 5.022 17.483 0.2548 3.9103 0.7691 + 128ALA CB61211 3.306 5.164 17.442 0.1536 0.1710 -0.4646 + 128ALA HB161212 3.360 5.205 17.354 1.8849 -1.8070 -0.4213 + 128ALA HB261213 3.323 5.218 17.537 -2.0899 2.8387 -1.4566 + 128ALA HB361214 3.199 5.175 17.416 -0.0406 -0.6172 -0.0334 + 128ALA C61215 3.287 4.956 17.599 0.4765 1.0912 0.0981 + 128ALA O61216 3.348 4.947 17.704 -0.2282 0.3272 0.3992 + 129VAL N61217 3.165 4.900 17.576 -0.0383 0.0800 -0.1975 + 129VAL HN61218 3.113 4.925 17.495 0.1049 0.9839 -0.0320 + 129VAL CA61219 3.091 4.826 17.679 -0.1014 0.1171 0.2723 + 129VAL HA61220 3.087 4.879 17.773 -1.5496 1.1543 -0.3276 + 129VAL CB61221 2.939 4.815 17.652 -0.6850 0.5491 0.0117 + 129VAL HB61222 2.919 4.790 17.546 0.4595 -0.1764 -0.0430 + 129VAL CG161223 2.869 4.707 17.732 -0.0191 0.1552 0.2648 + 129VAL HG1161224 2.889 4.605 17.692 0.8508 0.3316 0.2264 + 129VAL HG1261225 2.760 4.728 17.739 0.3970 1.9983 2.5825 + 129VAL HG1361226 2.906 4.702 17.837 0.8322 0.8939 0.0135 + 129VAL CG261227 2.878 4.953 17.689 0.4090 0.5811 -0.5112 + 129VAL HG2161228 2.768 4.944 17.682 0.2100 0.8242 1.5197 + 129VAL HG2261229 2.913 5.035 17.623 -0.5255 0.0564 -1.7027 + 129VAL HG2361230 2.911 4.985 17.791 -0.0693 -0.7008 0.0660 + 129VAL C61231 3.155 4.688 17.702 0.2854 0.5728 -0.3069 + 129VAL O61232 3.174 4.641 17.815 0.1314 0.5596 0.1714 + 130CYS N61233 3.197 4.613 17.594 -0.1464 -0.1754 -0.6241 + 130CYS HN61234 3.166 4.642 17.504 -1.7114 -0.2242 -0.1223 + 130CYS CA61235 3.263 4.482 17.600 0.3793 -0.1130 0.6097 + 130CYS HA61236 3.204 4.427 17.671 -0.2772 -0.7088 -0.3864 + 130CYS CB61237 3.289 4.413 17.459 0.5146 -0.4104 -0.9003 + 130CYS HB161238 3.349 4.321 17.471 1.3753 0.2846 0.3142 + 130CYS HB261239 3.341 4.492 17.400 -0.2985 1.4882 0.8045 + 130CYS SG61240 3.126 4.353 17.397 0.2254 -0.1684 0.0830 + 130CYS HG161241 3.071 4.472 17.376 2.1238 0.9947 1.4266 + 130CYS C61242 3.405 4.496 17.658 -0.2759 0.0351 0.4293 + 130CYS O61243 3.449 4.408 17.733 0.2284 0.1836 -0.1496 + 131GLY N61244 3.476 4.613 17.635 0.0924 0.7319 0.4325 + 131GLY HN61245 3.433 4.677 17.571 -0.0045 -1.5189 -1.9007 + 131GLY CA61246 3.621 4.630 17.657 0.7808 0.0342 0.2542 + 131GLY HA161247 3.655 4.716 17.602 1.7682 0.4432 1.4493 + 131GLY HA261248 3.670 4.536 17.635 -2.0973 -1.3086 -0.8473 + 131GLY C61249 3.651 4.658 17.796 -0.0681 -0.5292 0.1060 + 131GLY O61250 3.749 4.615 17.846 -0.1083 0.4883 -0.0329 + 132VAL N61251 3.562 4.738 17.863 -0.0247 -0.2426 -0.2108 + 132VAL HN61252 3.480 4.778 17.821 -0.3313 0.4490 0.9995 + 132VAL CA61253 3.565 4.756 18.004 0.5426 -0.0107 -0.5001 + 132VAL HA61254 3.667 4.768 18.036 0.3266 -0.1067 0.2218 + 132VAL CB61255 3.482 4.879 18.050 -0.3523 0.1002 -0.8476 + 132VAL HB61256 3.374 4.874 18.025 -0.6194 -1.0796 0.3844 + 132VAL CG161257 3.487 4.888 18.205 -0.3682 0.8962 0.1931 + 132VAL HG1161258 3.437 4.979 18.245 1.2290 2.5133 -1.3712 + 132VAL HG1261259 3.587 4.883 18.252 -0.9611 -2.2195 1.3947 + 132VAL HG1361260 3.422 4.813 18.255 2.2133 -2.6845 -1.4011 + 132VAL CG261261 3.540 5.007 18.004 0.2001 0.5243 -0.3834 + 132VAL HG2161262 3.517 5.085 18.079 -0.7330 -0.4511 0.3754 + 132VAL HG2261263 3.496 5.034 17.906 0.7357 1.4101 -0.3875 + 132VAL HG2361264 3.651 4.999 17.996 0.0461 -1.5629 -1.2256 + 132VAL C61265 3.519 4.635 18.078 1.1801 -0.6285 0.2815 + 132VAL O61266 3.567 4.597 18.185 0.3185 -0.0220 0.1710 + 133GLY N61267 3.411 4.566 18.024 -0.0861 -0.6563 -0.4401 + 133GLY HN61268 3.369 4.590 17.937 -1.8954 -1.7721 0.0739 + 133GLY CA61269 3.357 4.451 18.085 -0.1253 0.8682 0.0349 + 133GLY HA161270 3.265 4.427 18.034 0.0124 -1.8904 0.9219 + 133GLY HA261271 3.340 4.466 18.190 -0.0304 -1.1633 0.3895 + 133GLY C61272 3.453 4.331 18.080 0.4815 -0.0119 0.5400 + 133GLY O61273 3.444 4.250 18.173 -0.3331 0.0867 0.0776 + 134LEU N61274 3.537 4.319 17.971 -0.4427 0.0633 0.8214 + 134LEU HN61275 3.527 4.367 17.884 -0.7960 -1.5585 -0.0745 + 134LEU CA61276 3.659 4.245 17.975 -0.4202 0.3115 0.1471 + 134LEU HA61277 3.633 4.141 17.986 -0.0895 0.0938 -0.9694 + 134LEU CB61278 3.737 4.267 17.844 0.6462 0.5719 0.3770 + 134LEU HB161279 3.768 4.373 17.838 3.0437 -0.0820 0.0402 + 134LEU HB261280 3.674 4.251 17.755 2.1673 1.8831 -0.9875 + 134LEU CG61281 3.870 4.181 17.831 0.0918 0.1554 1.2840 + 134LEU HG61282 3.942 4.212 17.909 0.8951 -1.9165 1.4201 + 134LEU CD161283 3.831 4.031 17.847 0.6774 0.3964 -0.4611 + 134LEU HD1161284 3.912 3.958 17.826 -0.4968 -0.9139 -0.5594 + 134LEU HD1261285 3.731 4.007 17.804 -0.5099 1.1753 1.7141 + 134LEU HD1361286 3.808 4.012 17.954 1.2565 -0.2260 -0.4431 + 134LEU CD261287 3.937 4.201 17.687 -0.8165 -0.1902 -0.6550 + 134LEU HD2161288 4.039 4.160 17.675 -1.8600 -2.6910 -1.6237 + 134LEU HD2261289 3.939 4.310 17.667 -3.3179 -0.5134 -3.4002 + 134LEU HD2361290 3.870 4.159 17.609 1.8961 -0.7782 -2.8368 + 134LEU C61291 3.745 4.271 18.099 -0.3175 0.4163 -0.0580 + 134LEU O61292 3.776 4.179 18.170 0.3715 0.2604 0.3494 + 135VAL N61293 3.771 4.404 18.127 -1.1300 -0.3968 -1.0477 + 135VAL HN61294 3.730 4.479 18.075 -2.8392 -0.3837 0.1955 + 135VAL CA61295 3.853 4.435 18.242 -0.2738 0.0605 -0.4385 + 135VAL HA61296 3.936 4.366 18.241 -0.4125 -0.1356 0.6431 + 135VAL CB61297 3.891 4.582 18.259 0.1184 0.6332 0.8181 + 135VAL HB61298 3.802 4.648 18.260 -0.6778 -0.3709 -0.4280 + 135VAL CG161299 3.972 4.608 18.387 -0.2310 0.6248 -0.0321 + 135VAL HG1161300 3.916 4.605 18.482 0.6325 0.1450 0.4728 + 135VAL HG1261301 4.009 4.713 18.386 0.3142 0.4398 -0.0612 + 135VAL HG1361302 4.068 4.551 18.390 -1.8562 -2.2641 -0.0501 + 135VAL CG261303 3.980 4.611 18.139 -0.3665 -0.8009 -0.6765 + 135VAL HG2161304 4.015 4.717 18.138 1.5052 -1.3100 1.7698 + 135VAL HG2261305 3.924 4.597 18.044 0.8095 -2.7293 -1.1441 + 135VAL HG2361306 4.074 4.552 18.138 0.4820 0.5018 -1.4417 + 135VAL C61307 3.791 4.394 18.376 -0.2706 0.1288 -0.0291 + 135VAL O61308 3.861 4.337 18.462 0.0418 0.2708 0.3751 + 136LYS N61309 3.658 4.416 18.379 -0.9365 0.1041 -0.2774 + 136LYS HN61310 3.621 4.495 18.330 0.9651 2.1159 1.3440 + 136LYS CA61311 3.575 4.350 18.482 -0.3936 -0.7158 -0.3217 + 136LYS HA61312 3.626 4.369 18.575 1.9713 -1.0088 -1.4872 + 136LYS CB61313 3.430 4.401 18.489 0.4301 -0.1436 -0.4750 + 136LYS HB161314 3.379 4.411 18.391 -2.8729 0.9172 1.2158 + 136LYS HB261315 3.446 4.507 18.519 2.4781 -0.7995 0.9735 + 136LYS CG61316 3.341 4.335 18.604 0.3724 0.2023 0.1911 + 136LYS HG161317 3.399 4.296 18.690 0.3685 -1.5760 -0.5616 + 136LYS HG261318 3.285 4.250 18.559 -0.1374 0.5689 0.1280 + 136LYS CD61319 3.252 4.444 18.667 0.1471 0.7066 0.0194 + 136LYS HD161320 3.181 4.496 18.599 0.5990 1.5208 0.1535 + 136LYS HD261321 3.331 4.514 18.701 2.2013 -0.7768 -1.3920 + 136LYS CE61322 3.168 4.396 18.786 -0.3858 1.2593 0.2607 + 136LYS HE161323 3.229 4.329 18.852 -0.1455 -0.2871 -1.4544 + 136LYS HE261324 3.090 4.331 18.740 -1.4512 2.3930 0.4344 + 136LYS NZ61325 3.100 4.509 18.852 1.3084 0.5406 -0.2941 + 136LYS HZ161326 3.044 4.566 18.786 -1.5459 -1.8910 -0.1966 + 136LYS HZ261327 3.165 4.570 18.906 -0.4709 0.4138 2.1785 + 136LYS HZ361328 3.031 4.467 18.918 -0.7516 -0.1874 -2.7758 + 136LYS C61329 3.580 4.201 18.490 -0.7202 -1.0389 0.2688 + 136LYS O61330 3.588 4.144 18.598 -0.7529 0.0632 0.2525 + 137ALA N61331 3.588 4.134 18.381 0.9168 0.2122 0.9003 + 137ALA HN61332 3.564 4.177 18.294 -1.1807 -0.4972 1.0617 + 137ALA CA61333 3.603 3.989 18.380 0.3333 -0.8406 -0.2244 + 137ALA HA61334 3.537 3.944 18.453 -0.0486 0.3885 0.2229 + 137ALA CB61335 3.576 3.937 18.236 0.0774 -0.0258 0.3233 + 137ALA HB161336 3.661 3.955 18.166 1.7407 -1.8451 1.7319 + 137ALA HB261337 3.477 3.966 18.197 -0.2040 -2.2455 -0.7873 + 137ALA HB361338 3.583 3.826 18.232 0.3711 -0.0351 0.9448 + 137ALA C61339 3.742 3.940 18.426 0.3578 -0.7246 0.3682 + 137ALA O61340 3.763 3.853 18.508 0.9090 -0.4188 0.2879 + 138PHE N61341 3.852 4.000 18.383 0.3688 0.3627 -0.1942 + 138PHE HN61342 3.849 4.078 18.321 -0.2595 0.7625 0.3240 + 138PHE CA61343 3.987 3.978 18.426 0.4680 -0.4326 -0.7674 + 138PHE HA61344 4.006 3.872 18.420 -0.2199 -0.5325 -1.2914 + 138PHE CB61345 4.098 4.052 18.352 -0.3800 -0.1918 0.6078 + 138PHE HB161346 4.198 4.022 18.390 -0.2690 -1.4814 -0.6312 + 138PHE HB261347 4.079 4.162 18.354 0.1536 -0.0566 -0.6753 + 138PHE CG61348 4.108 4.012 18.204 0.9560 0.1641 -0.1915 + 138PHE CD161349 4.119 3.877 18.174 -0.4338 0.6268 0.2523 + 138PHE HD161350 4.100 3.806 18.253 0.5792 3.4356 3.2625 + 138PHE CE161351 4.160 3.841 18.041 -0.0414 -0.3807 0.1694 + 138PHE HE161352 4.163 3.735 18.018 1.0677 -0.5537 0.9913 + 138PHE CZ61353 4.175 3.934 17.944 -0.7454 0.3268 0.0125 + 138PHE HZ61354 4.220 3.914 17.848 -0.7603 -0.1884 0.1082 + 138PHE CD261355 4.124 4.108 18.104 -0.2314 -0.1983 -0.6054 + 138PHE HD261356 4.140 4.210 18.136 2.1199 -0.9512 0.9518 + 138PHE CE261357 4.161 4.071 17.976 -0.7279 0.1956 0.0123 + 138PHE HE261358 4.198 4.145 17.908 0.9056 -0.6492 -0.0732 + 138PHE C61359 4.006 4.013 18.574 0.0976 0.1285 0.0686 + 138PHE O61360 4.073 3.939 18.640 -0.5731 0.0632 0.1153 + 139MET N61361 3.951 4.125 18.631 0.3881 0.2173 -0.0560 + 139MET HN61362 3.887 4.181 18.578 -0.0847 0.4231 0.7139 + 139MET CA61363 3.984 4.158 18.770 -0.4746 0.2235 0.5028 + 139MET HA61364 3.996 4.066 18.825 1.1587 0.9857 1.4954 + 139MET CB61365 4.133 4.222 18.786 -0.0416 -0.0489 0.4958 + 139MET HB161366 4.205 4.139 18.772 0.3890 0.3688 0.1888 + 139MET HB261367 4.135 4.248 18.894 0.1025 -0.6912 0.6480 + 139MET CG61368 4.173 4.337 18.683 -0.6365 -0.2733 -0.0217 + 139MET HG161369 4.099 4.418 18.703 -2.0207 -1.5995 0.4808 + 139MET HG261370 4.156 4.293 18.582 -1.2988 -0.3304 0.1111 + 139MET SD61371 4.341 4.402 18.701 0.1691 0.2524 0.0382 + 139MET CE61372 4.335 4.523 18.561 -0.3553 0.0989 0.0137 + 139MET HE161373 4.244 4.581 18.589 -1.0438 -0.2409 -1.4659 + 139MET HE261374 4.319 4.479 18.461 1.8226 -0.2096 -0.2554 + 139MET HE361375 4.429 4.581 18.547 -0.7404 0.7021 -0.1309 + 139MET C61376 3.876 4.241 18.832 -0.2722 -0.4322 -0.0470 + 139MET O61377 3.895 4.359 18.874 -0.1955 1.2097 0.3074 + 140LYS N61378 3.754 4.187 18.846 0.1064 0.4048 -0.0852 + 140LYS HN61379 3.739 4.100 18.799 -2.2247 0.6931 0.0232 + 140LYS CA61380 3.636 4.244 18.911 -0.1241 0.9684 -0.3528 + 140LYS HA61381 3.603 4.331 18.855 -1.2330 0.8737 0.1240 + 140LYS CB61382 3.521 4.136 18.910 0.2467 0.1519 0.2657 + 140LYS HB161383 3.563 4.036 18.934 1.1609 0.6044 0.5998 + 140LYS HB261384 3.479 4.122 18.808 1.4383 -2.1634 0.0258 + 140LYS CG61385 3.403 4.151 19.006 0.3869 -0.4912 0.0704 + 140LYS HG161386 3.358 4.252 19.015 0.1381 -0.6675 0.8659 + 140LYS HG261387 3.433 4.110 19.105 -0.7739 -1.6075 -0.0090 + 140LYS CD61388 3.275 4.069 18.972 -0.2459 -0.3891 -0.0119 + 140LYS HD161389 3.243 4.110 18.873 0.8875 -2.0824 -1.1378 + 140LYS HD261390 3.185 4.080 19.035 -0.9182 0.0296 -1.0192 + 140LYS CE61391 3.294 3.919 18.959 -0.6626 -0.6731 0.1206 + 140LYS HE161392 3.305 3.887 19.065 0.3740 -1.6965 -0.2714 + 140LYS HE261393 3.378 3.893 18.891 -0.6663 -2.1182 0.6444 + 140LYS NZ61394 3.175 3.856 18.897 -0.3460 -0.5424 0.3539 + 140LYS HZ161395 3.153 3.889 18.801 -1.1205 -0.2874 0.6116 + 140LYS HZ261396 3.096 3.876 18.962 -1.6568 -0.5091 -1.2037 + 140LYS HZ361397 3.189 3.754 18.884 0.3062 -0.2334 -1.7467 + 140LYS C61398 3.652 4.309 19.047 -0.1045 0.3324 0.0044 + 140LYS O61399 3.611 4.422 19.059 -0.1971 0.2309 -0.0593 + 141PRO N61400 3.703 4.258 19.162 -0.7762 -0.3885 0.5198 + 141PRO CD61401 3.765 4.128 19.165 0.3412 -0.1329 0.3422 + 141PRO HD161402 3.837 4.111 19.081 -1.2567 -1.7182 -0.7894 + 141PRO HD261403 3.681 4.055 19.164 -0.2512 0.4988 -1.8266 + 141PRO CA61404 3.719 4.334 19.287 0.6674 -0.5449 0.4865 + 141PRO HA61405 3.624 4.384 19.292 1.2643 1.2915 -2.8603 + 141PRO CB61406 3.758 4.228 19.384 0.0450 0.0146 -0.0978 + 141PRO HB161407 3.667 4.190 19.435 -0.1713 -2.9302 -2.4164 + 141PRO HB261408 3.827 4.261 19.465 -0.4211 -1.3003 0.8862 + 141PRO CG61409 3.829 4.111 19.307 0.1703 -0.1742 1.0849 + 141PRO HG161410 3.938 4.129 19.310 0.3845 -1.0259 -0.3924 + 141PRO HG261411 3.802 4.008 19.336 -0.9463 -0.4263 -0.6503 + 141PRO C61412 3.819 4.448 19.272 0.2600 -0.1494 -0.4804 + 141PRO O61413 3.781 4.551 19.328 -0.2915 -0.2632 0.2774 + 142TYR N61414 3.939 4.447 19.202 0.8226 0.5246 0.0302 + 142TYR HN61415 3.963 4.363 19.155 0.8351 0.4785 0.1198 + 142TYR CA61416 4.022 4.561 19.183 0.0312 -0.8713 0.0257 + 142TYR HA61417 4.038 4.616 19.275 3.9720 -1.5885 -0.0255 + 142TYR CB61418 4.164 4.523 19.125 -0.4299 0.0962 -0.7295 + 142TYR HB161419 4.233 4.610 19.124 1.3579 -1.2696 -0.8115 + 142TYR HB261420 4.161 4.466 19.029 1.7834 -0.3304 -0.5997 + 142TYR CG61421 4.222 4.432 19.229 -0.2246 -0.6058 -0.7605 + 142TYR CD161422 4.254 4.475 19.360 0.0522 -0.3172 -0.5120 + 142TYR HD161423 4.238 4.577 19.389 1.0272 0.6218 -2.9917 + 142TYR CE161424 4.311 4.386 19.454 -0.5208 -0.5914 -0.1926 + 142TYR HE161425 4.337 4.417 19.554 -2.3412 -0.1662 0.1801 + 142TYR CZ61426 4.345 4.260 19.408 0.2837 0.9137 -0.5949 + 142TYR OH61427 4.397 4.160 19.499 -0.1415 -0.1373 -0.0461 + 142TYR HH61428 4.362 4.184 19.585 1.4643 0.3863 0.5005 + 142TYR CD261429 4.255 4.301 19.193 -0.3714 -0.2762 -0.0550 + 142TYR HD261430 4.231 4.267 19.093 2.9518 -1.1376 -0.6674 + 142TYR CE261431 4.323 4.218 19.274 -0.2708 -0.0059 -0.0652 + 142TYR HE261432 4.353 4.119 19.244 2.6922 0.2872 1.5687 + 142TYR C61433 3.959 4.664 19.097 0.2173 -0.0890 -0.1148 + 142TYR O61434 3.948 4.784 19.138 -0.0703 0.3113 -0.3496 + 143TYR N61435 3.899 4.624 18.978 0.4395 0.6719 -0.5671 + 143TYR HN61436 3.904 4.528 18.953 -0.5102 0.4496 0.0496 + 143TYR CA61437 3.811 4.711 18.901 -0.6587 0.3134 -1.6444 + 143TYR HA61438 3.875 4.794 18.876 -1.0574 0.7432 -1.2556 + 143TYR CB61439 3.770 4.640 18.769 -0.0698 -0.6441 0.4133 + 143TYR HB161440 3.721 4.543 18.793 -1.3206 -0.3541 -0.8442 + 143TYR HB261441 3.858 4.627 18.704 -1.8945 2.4048 -3.0328 + 143TYR CG61442 3.669 4.719 18.692 -0.0137 0.0260 0.1665 + 143TYR CD161443 3.709 4.815 18.600 0.4891 -0.5295 0.1112 + 143TYR HD161444 3.811 4.840 18.575 0.5374 1.4985 1.9818 + 143TYR CE161445 3.613 4.886 18.530 -0.1210 0.6147 0.3329 + 143TYR HE161446 3.649 4.954 18.453 0.7673 -2.1922 -1.8970 + 143TYR CZ61447 3.473 4.870 18.559 -1.7942 0.0912 -0.1526 + 143TYR OH61448 3.379 4.957 18.504 -0.2033 -0.2456 0.1108 + 143TYR HH61449 3.436 5.033 18.492 2.0056 -1.6056 1.2901 + 143TYR CD261450 3.530 4.695 18.717 -0.4026 -0.5502 0.1647 + 143TYR HD261451 3.497 4.630 18.796 -0.8035 0.4633 0.8493 + 143TYR CE261452 3.440 4.774 18.657 0.6981 -1.1392 -0.4489 + 143TYR HE261453 3.336 4.769 18.684 1.2977 -0.6410 2.2490 + 143TYR C61454 3.705 4.788 18.985 0.2802 0.2336 -0.0152 + 143TYR O61455 3.698 4.907 18.985 -0.2971 0.7700 0.3415 + 144ASN N61456 3.617 4.721 19.067 -0.7241 0.3571 -0.8575 + 144ASN HN61457 3.618 4.621 19.063 -2.7100 0.3314 -2.3065 + 144ASN CA61458 3.512 4.774 19.144 0.4018 0.5833 -0.1568 + 144ASN HA61459 3.448 4.823 19.071 1.0907 -0.0197 -1.1871 + 144ASN CB61460 3.423 4.668 19.218 0.0755 0.2337 -0.2109 + 144ASN HB161461 3.369 4.722 19.299 0.4498 -2.8032 2.2292 + 144ASN HB261462 3.489 4.604 19.279 1.1227 2.7070 1.3940 + 144ASN CG61463 3.348 4.578 19.128 0.8993 -0.4100 0.3091 + 144ASN OD161464 3.341 4.580 19.005 -0.0574 0.5915 0.3550 + 144ASN ND261465 3.267 4.493 19.196 0.3272 0.6542 -0.6141 + 144ASN HD2161466 3.266 4.497 19.296 0.2552 1.9031 -0.6471 + 144ASN HD2261467 3.193 4.442 19.151 -0.5227 1.5436 -0.2468 + 144ASN C61468 3.560 4.879 19.245 0.5796 0.1482 -0.5928 + 144ASN O61469 3.491 4.978 19.273 0.3359 -0.3540 -0.0447 + 145SER N61470 3.680 4.858 19.307 0.0735 -0.5996 -0.2349 + 145SER HN61471 3.736 4.785 19.271 0.6241 -1.6179 2.4420 + 145SER CA61472 3.723 4.917 19.439 0.3130 0.4092 -0.3552 + 145SER HA61473 3.637 4.965 19.484 -0.7265 0.9472 -2.7617 + 145SER CB61474 3.786 4.825 19.541 -0.0570 -0.0604 -0.2431 + 145SER HB161475 3.705 4.761 19.582 0.2204 0.1796 0.7246 + 145SER HB261476 3.822 4.881 19.630 -1.3012 -0.0467 0.2627 + 145SER OG61477 3.897 4.750 19.482 -0.2230 -0.3395 0.6093 + 145SER HG161478 3.853 4.702 19.411 2.2417 -0.0720 -1.2404 + 145SER C61479 3.807 5.036 19.414 0.3220 0.6090 -0.4721 + 145SER O61480 3.843 5.110 19.505 -0.0165 -0.7610 0.6972 + 146LEU N61481 3.841 5.063 19.284 0.2442 0.1641 0.1104 + 146LEU HN61482 3.820 4.995 19.215 -0.1095 -0.9609 1.2944 + 146LEU CA61483 3.913 5.181 19.227 0.3810 -0.3901 -0.3550 + 146LEU HA61484 3.938 5.244 19.312 0.2408 -2.1787 1.0624 + 146LEU CB61485 4.041 5.136 19.155 0.8409 -0.0277 -0.4580 + 146LEU HB161486 4.107 5.218 19.119 0.9852 0.3299 0.5848 + 146LEU HB261487 4.011 5.075 19.067 0.6307 -0.4892 -0.0688 + 146LEU CG61488 4.128 5.041 19.247 0.3935 0.2357 -0.0453 + 146LEU HG61489 4.065 4.967 19.299 -0.1461 -0.0048 -1.0170 + 146LEU CD161490 4.231 4.957 19.175 -0.1867 -0.3093 -0.4309 + 146LEU HD1161491 4.296 5.022 19.111 -1.6341 1.2362 -0.3922 + 146LEU HD1261492 4.180 4.880 19.114 1.3939 -2.2945 0.6664 + 146LEU HD1361493 4.305 4.904 19.239 2.8995 -0.7708 -4.0074 + 146LEU CD261494 4.194 5.125 19.357 -0.2851 0.4807 -0.3185 + 146LEU HD2161495 4.258 5.063 19.424 1.4937 1.0551 -1.4156 + 146LEU HD2261496 4.121 5.174 19.424 -1.9788 -2.3270 0.0397 + 146LEU HD2361497 4.259 5.198 19.303 0.9163 -0.8578 -0.7660 + 146LEU C61498 3.832 5.260 19.135 -0.1175 -0.1488 0.0266 + 146LEU O61499 3.870 5.336 19.048 0.3187 0.1024 -0.0306 + 147GLY N61500 3.696 5.250 19.159 -1.2350 0.1028 0.6441 + 147GLY HN61501 3.670 5.190 19.235 0.4351 -1.4683 0.0601 + 147GLY CA61502 3.604 5.340 19.082 -0.2071 0.9791 -0.0726 + 147GLY HA161503 3.643 5.439 19.065 0.3156 0.8418 0.3340 + 147GLY HA261504 3.512 5.333 19.138 0.7902 -3.3230 1.4673 + 147GLY C61505 3.572 5.313 18.935 1.4059 0.7611 0.1870 + 147GLY O61506 3.505 5.388 18.859 -0.0569 0.4582 -0.1928 + 148GLY N61507 3.613 5.190 18.884 0.5519 0.3167 0.1777 + 148GLY HN61508 3.668 5.133 18.944 -2.1123 -1.3901 1.2122 + 148GLY CA61509 3.588 5.134 18.751 0.1321 0.2952 0.2442 + 148GLY HA161510 3.481 5.151 18.746 -0.0501 -0.9085 -0.4852 + 148GLY HA261511 3.620 5.031 18.751 -1.8736 -0.3918 1.0834 + 148GLY C61512 3.632 5.209 18.635 -0.1089 0.1711 -0.8699 + 148GLY O61513 3.572 5.198 18.531 -0.0320 -0.2407 -0.3687 + 149GLY N61514 3.739 5.292 18.640 0.1025 0.1497 0.2758 + 149GLY HN61515 3.777 5.295 18.732 -1.5523 -1.9883 1.1054 + 149GLY CA61516 3.771 5.387 18.535 0.8088 -0.4815 -0.0801 + 149GLY HA161517 3.784 5.326 18.447 0.4970 -0.0881 -0.4055 + 149GLY HA261518 3.862 5.442 18.555 -2.0687 4.6950 0.3904 + 149GLY C61519 3.672 5.493 18.495 0.1537 0.0048 -0.2863 + 149GLY O61520 3.696 5.558 18.395 0.6315 0.0659 0.3155 + 150ALA N61521 3.569 5.516 18.572 -0.1472 -0.0415 -0.6141 + 150ALA HN61522 3.564 5.462 18.655 -3.4726 -0.5854 -1.0319 + 150ALA CA61523 3.461 5.609 18.541 1.0481 0.1022 0.3645 + 150ALA HA61524 3.432 5.594 18.438 1.0669 0.0933 0.3608 + 150ALA CB61525 3.336 5.576 18.629 -0.2064 0.0510 0.8673 + 150ALA HB161526 3.304 5.475 18.595 1.8895 -0.5965 0.6620 + 150ALA HB261527 3.256 5.650 18.608 1.3242 1.2753 -1.0734 + 150ALA HB361528 3.361 5.587 18.736 1.0819 -0.1632 0.6124 + 150ALA C61529 3.493 5.759 18.542 -0.3987 0.6920 -0.0008 + 150ALA O61530 3.573 5.807 18.618 0.0437 -0.5815 -0.1393 + 151ASN N61531 3.421 5.833 18.459 -0.5348 1.0220 0.2596 + 151ASN HN61532 3.350 5.791 18.404 1.0696 -2.3581 0.5088 + 151ASN CA61533 3.419 5.978 18.457 0.3460 -0.6203 0.4521 + 151ASN HA61534 3.514 6.021 18.485 -0.2026 0.8747 0.1309 + 151ASN CB61535 3.385 6.039 18.320 -0.1469 -0.4509 0.0570 + 151ASN HB161536 3.379 6.150 18.313 -2.6931 -0.4543 1.1158 + 151ASN HB261537 3.283 6.004 18.294 0.3646 -2.7680 0.9402 + 151ASN CG61538 3.486 6.006 18.212 0.3979 -0.0845 -0.3397 + 151ASN OD161539 3.472 5.936 18.108 -0.0833 -0.3958 0.4713 + 151ASN ND261540 3.602 6.078 18.221 -0.0482 0.0248 -0.0442 + 151ASN HD2161541 3.671 6.061 18.151 -0.1199 1.9911 -0.6471 + 151ASN HD2261542 3.607 6.158 18.281 -1.7288 -0.1046 0.3244 + 151ASN C61543 3.314 6.040 18.547 0.2094 -0.7667 -0.5110 + 151ASN O61544 3.202 5.990 18.556 0.2761 0.3501 -1.0170 + 152MET N61545 3.354 6.143 18.614 -0.4981 -0.5399 -0.8480 + 152MET HN61546 3.450 6.168 18.606 -0.8351 1.6831 1.1006 + 152MET CA61547 3.281 6.234 18.697 0.0223 -0.1416 0.1241 + 152MET HA61548 3.190 6.253 18.643 -1.2843 0.5777 2.4720 + 152MET CB61549 3.253 6.167 18.836 -0.1332 -0.6225 0.1235 + 152MET HB161550 3.192 6.074 18.826 -2.3962 0.6090 1.6404 + 152MET HB261551 3.188 6.234 18.896 0.4477 -0.1443 0.2241 + 152MET CG61552 3.380 6.128 18.923 0.2894 0.1149 0.1240 + 152MET HG161553 3.349 6.125 19.029 0.4910 0.9806 0.2159 + 152MET HG261554 3.442 6.220 18.915 0.4157 0.0506 0.3700 + 152MET SD61555 3.489 5.988 18.879 -0.3575 -0.0239 0.3036 + 152MET CE61556 3.345 5.882 18.884 0.3039 -0.2645 -0.1841 + 152MET HE161557 3.380 5.777 18.901 1.0691 0.3567 2.6355 + 152MET HE261558 3.278 5.885 18.796 -0.6130 -0.3523 0.4859 + 152MET HE361559 3.286 5.899 18.977 1.2683 0.3217 0.3358 + 152MET C61560 3.376 6.354 18.711 0.1558 0.0275 -0.0189 + 152MET O61561 3.496 6.343 18.678 0.3680 0.1931 0.5077 + 153VAL N61562 3.325 6.477 18.748 -0.1782 -0.1350 0.3136 + 153VAL HN61563 3.232 6.479 18.784 -0.3118 1.4195 -0.0451 + 153VAL CA61564 3.402 6.598 18.782 -0.0340 0.5570 0.2780 + 153VAL HA61565 3.479 6.608 18.707 0.3271 0.6076 0.6476 + 153VAL CB61566 3.318 6.724 18.780 -0.2621 -0.1424 -0.2844 + 153VAL HB61567 3.249 6.715 18.867 -3.7069 2.1659 -2.5354 + 153VAL CG161568 3.407 6.847 18.796 0.0741 -0.2799 0.1523 + 153VAL HG1161569 3.475 6.843 18.884 -0.5357 0.7322 0.6809 + 153VAL HG1261570 3.349 6.941 18.792 -1.6706 -1.3081 0.3225 + 153VAL HG1361571 3.464 6.865 18.703 -1.1038 0.2209 -0.4921 + 153VAL CG261572 3.239 6.723 18.648 0.0154 0.2942 -0.0979 + 153VAL HG2161573 3.162 6.802 18.641 0.6321 1.0356 1.0758 + 153VAL HG2261574 3.164 6.641 18.651 -0.5444 0.8227 1.4642 + 153VAL HG2361575 3.307 6.714 18.561 -2.5203 -1.7056 -2.0340 + 153VAL C61576 3.484 6.579 18.914 0.3989 0.3721 0.3331 + 153VAL O61577 3.432 6.545 19.020 0.2492 -0.3246 0.4779 + 154ALA N61578 3.618 6.603 18.900 -0.5132 -0.0483 0.1974 + 154ALA HN61579 3.658 6.638 18.816 -0.5168 2.5088 1.1666 + 154ALA CA61580 3.711 6.611 19.013 0.2731 -0.2718 0.1549 + 154ALA HA61581 3.710 6.511 19.055 0.4947 -0.9765 -1.4228 + 154ALA CB61582 3.857 6.631 18.954 -0.3022 0.7376 -0.0381 + 154ALA HB161583 3.875 6.736 18.920 1.7171 0.6073 0.5359 + 154ALA HB261584 3.889 6.572 18.866 0.3034 2.5395 -1.0865 + 154ALA HB361585 3.932 6.602 19.030 0.8744 2.0139 -0.6798 + 154ALA C61586 3.684 6.716 19.120 -0.1806 0.1575 0.1656 + 154ALA O61587 3.624 6.816 19.085 0.5831 0.2050 0.5183 + 155PRO N61588 3.715 6.698 19.246 -0.9502 -0.6194 0.4134 + 155PRO CD61589 3.753 6.575 19.314 -0.0758 -0.7242 -0.1359 + 155PRO HD161590 3.861 6.557 19.296 0.0197 -1.3976 0.9746 + 155PRO HD261591 3.700 6.488 19.270 -2.8883 0.6572 0.3224 + 155PRO CA61592 3.691 6.805 19.340 0.8092 0.1106 -0.3340 + 155PRO HA61593 3.584 6.817 19.352 0.8786 -1.5193 2.8307 + 155PRO CB61594 3.753 6.756 19.472 -0.3994 0.1018 -0.1253 + 155PRO HB161595 3.697 6.790 19.562 -2.2304 -1.6301 -0.5351 + 155PRO HB261596 3.858 6.792 19.478 -0.0007 -0.9325 -0.6807 + 155PRO CG61597 3.743 6.604 19.469 0.5131 -0.4306 0.0120 + 155PRO HG161598 3.826 6.560 19.528 1.3684 -0.4774 -1.2024 + 155PRO HG261599 3.641 6.568 19.493 0.2533 0.3135 0.0760 + 155PRO C61600 3.741 6.940 19.307 0.3945 -1.0680 0.1352 + 155PRO O61601 3.863 6.950 19.281 -0.3144 0.6679 -0.7013 + 156GLY N61602 3.654 7.047 19.304 -0.4664 0.1143 0.4834 + 156GLY HN61603 3.556 7.031 19.306 -0.4643 -0.9337 -2.4387 + 156GLY CA61604 3.706 7.186 19.312 0.0004 -0.5918 -0.0717 + 156GLY HA161605 3.813 7.190 19.330 -0.1638 2.7688 0.8082 + 156GLY HA261606 3.648 7.251 19.375 0.3365 0.8602 -1.1927 + 156GLY C61607 3.687 7.263 19.185 0.4501 0.0142 0.2050 + 156GLY O61608 3.747 7.367 19.160 0.0626 -0.1430 -0.0627 + 157TYR N61609 3.598 7.225 19.097 -0.5982 0.1614 -0.2675 + 157TYR HN61610 3.557 7.140 19.129 -0.6415 1.4903 3.7531 + 157TYR CA61611 3.582 7.280 18.960 -0.0168 -0.6061 -0.6762 + 157TYR HA61612 3.629 7.377 18.963 -0.8755 -0.1793 -0.6399 + 157TYR CB61613 3.649 7.209 18.844 -0.6265 -0.2958 0.4730 + 157TYR HB161614 3.640 7.268 18.751 1.5955 0.3014 0.5817 + 157TYR HB261615 3.599 7.112 18.823 1.3733 -0.9641 -1.5072 + 157TYR CG61616 3.789 7.190 18.859 0.3995 0.1955 -0.1726 + 157TYR CD161617 3.894 7.263 18.799 -0.2774 0.0273 0.1517 + 157TYR HD161618 3.860 7.348 18.741 1.6202 0.1148 -0.9072 + 157TYR CE161619 4.029 7.235 18.810 0.2180 -0.7430 -0.5530 + 157TYR HE161620 4.107 7.298 18.770 1.6766 -1.7381 0.6046 + 157TYR CZ61621 4.061 7.115 18.869 0.0542 0.3483 -0.3325 + 157TYR OH61622 4.189 7.062 18.870 0.3434 -0.6275 0.3420 + 157TYR HH61623 4.190 6.970 18.897 0.0756 -0.7741 -0.1363 + 157TYR CD261624 3.833 7.073 18.930 0.0099 0.4639 -0.0047 + 157TYR HD261625 3.764 7.007 18.981 2.0334 -1.7391 0.0488 + 157TYR CE261626 3.964 7.037 18.936 0.3007 -0.5141 -0.0423 + 157TYR HE261627 3.995 6.955 18.999 0.9550 -0.8489 -0.7798 + 157TYR C61628 3.435 7.302 18.939 0.4504 -0.0263 0.2898 + 157TYR O61629 3.352 7.227 18.994 0.1751 -0.8103 -0.2261 + 158SER N61630 3.392 7.399 18.865 0.3573 -0.6402 0.4663 + 158SER HN61631 3.451 7.474 18.836 -1.4556 0.8559 0.4059 + 158SER CA61632 3.254 7.409 18.829 -0.0456 0.8578 0.7576 + 158SER HA61633 3.187 7.387 18.911 0.7470 1.0933 1.4727 + 158SER CB61634 3.212 7.553 18.793 -0.3067 0.3139 0.3719 + 158SER HB161635 3.219 7.611 18.888 3.0265 -0.6769 0.8622 + 158SER HB261636 3.107 7.547 18.759 0.3255 -0.3647 -1.5745 + 158SER OG61637 3.284 7.606 18.684 -0.0810 -0.2118 0.4350 + 158SER HG161638 3.247 7.694 18.675 -1.3859 -0.7611 0.1865 + 158SER C61639 3.213 7.309 18.713 0.4179 -1.4181 0.5110 + 158SER O61640 3.288 7.287 18.622 -0.4162 0.0240 -0.2192 + 159THR N61641 3.083 7.274 18.713 -0.0626 -0.1159 0.0722 + 159THR HN61642 3.023 7.291 18.791 -0.9787 -0.7316 -0.4900 + 159THR CA61643 3.011 7.204 18.609 0.7724 0.1257 0.0303 + 159THR HA61644 3.065 7.113 18.587 0.9298 0.3621 -0.5794 + 159THR CB61645 2.862 7.185 18.630 -0.1688 0.3336 0.3795 + 159THR HB61646 2.806 7.193 18.534 -1.9416 3.2808 1.5367 + 159THR OG161647 2.811 7.283 18.716 0.1139 -0.6524 0.2905 + 159THR HG161648 2.718 7.272 18.693 0.0427 1.3328 -0.6425 + 159THR CG261649 2.832 7.050 18.690 0.6495 0.0444 -0.0165 + 159THR HG2161650 2.887 7.025 18.784 1.6276 -1.1400 -0.8653 + 159THR HG2261651 2.853 6.969 18.617 -0.7755 -0.3374 -0.0317 + 159THR HG2361652 2.726 7.053 18.723 1.1842 -1.6771 2.1338 + 159THR C61653 3.037 7.266 18.474 -0.3147 0.2389 -0.3714 + 159THR O61654 3.061 7.200 18.371 -0.3832 0.2109 -0.2999 + 160GLY N61655 3.033 7.395 18.469 -0.2502 -0.1329 0.1457 + 160GLY HN61656 2.996 7.443 18.548 0.1752 -0.5231 0.5865 + 160GLY CA61657 3.062 7.476 18.348 0.0188 -0.0994 -0.2567 + 160GLY HA161658 3.033 7.578 18.367 1.6713 0.0176 2.0333 + 160GLY HA261659 3.003 7.446 18.262 0.8389 0.0540 -0.8903 + 160GLY C61660 3.208 7.471 18.301 0.6012 0.3456 -0.5592 + 160GLY O61661 3.238 7.474 18.186 0.6886 -0.1921 -0.3251 + 161THR N61662 3.303 7.474 18.402 -0.4474 -0.3269 0.0443 + 161THR HN61663 3.269 7.478 18.496 0.0055 -1.2976 0.2683 + 161THR CA61664 3.442 7.455 18.374 0.2983 0.4230 -0.6694 + 161THR HA61665 3.469 7.531 18.301 1.6028 0.5097 -0.1181 + 161THR CB61666 3.526 7.466 18.498 0.4911 -0.1932 0.0983 + 161THR HB61667 3.482 7.410 18.583 -0.7048 -0.3070 -0.5671 + 161THR OG161668 3.521 7.598 18.554 -0.0162 0.6080 -0.3496 + 161THR HG161669 3.433 7.602 18.593 0.3872 0.7991 0.5603 + 161THR CG261670 3.673 7.435 18.476 -0.1792 -0.1899 0.1565 + 161THR HG2161671 3.686 7.336 18.429 -0.4384 0.4473 -1.3061 + 161THR HG2261672 3.735 7.429 18.568 -0.2583 -2.0047 0.1145 + 161THR HG2361673 3.711 7.515 18.409 -2.5313 -0.5751 -1.7662 + 161THR C61674 3.465 7.315 18.319 -0.6372 -0.8107 -0.6395 + 161THR O61675 3.540 7.301 18.224 -0.7740 0.2255 0.0483 + 162ALA N61676 3.391 7.215 18.364 -0.2669 -0.8592 -0.2321 + 162ALA HN61677 3.323 7.232 18.434 0.1460 2.4615 -0.5018 + 162ALA CA61678 3.402 7.086 18.310 -0.2719 0.4946 0.8524 + 162ALA HA61679 3.506 7.061 18.319 0.0615 1.2030 -0.7000 + 162ALA CB61680 3.328 6.983 18.401 -0.4146 -0.3516 0.7741 + 162ALA HB161681 3.343 6.993 18.511 -1.6367 -1.7951 1.1029 + 162ALA HB261682 3.342 6.880 18.362 -1.1214 0.1922 -0.9996 + 162ALA HB361683 3.218 7.000 18.398 -0.8598 -3.0499 -1.0579 + 162ALA C61684 3.358 7.077 18.156 0.2874 0.2466 0.0237 + 162ALA O61685 3.426 7.032 18.063 0.3915 0.1853 -0.2097 + 163VAL N61686 3.242 7.147 18.119 -0.2833 -0.0474 0.0447 + 163VAL HN61687 3.186 7.200 18.183 -0.8258 -0.5544 0.0030 + 163VAL CA61688 3.193 7.165 17.981 0.6841 -0.2623 -0.6964 + 163VAL HA61689 3.173 7.070 17.933 0.1792 1.4879 -4.3629 + 163VAL CB61690 3.057 7.229 17.986 -0.7136 -0.2945 -0.2654 + 163VAL HB61691 3.058 7.316 18.056 -3.2503 0.0824 -0.6020 + 163VAL CG161692 3.015 7.279 17.847 0.1712 0.0075 0.2538 + 163VAL HG1161693 2.911 7.317 17.858 -0.0431 -0.5228 0.0692 + 163VAL HG1261694 3.005 7.202 17.768 2.6141 -1.4256 1.2232 + 163VAL HG1361695 3.075 7.370 17.824 -0.4293 0.3731 0.1255 + 163VAL CG261696 2.949 7.136 18.048 0.8965 0.3233 0.7471 + 163VAL HG2161697 2.922 7.054 17.978 1.9693 0.5760 -0.0041 + 163VAL HG2261698 2.858 7.196 18.066 2.8344 3.2762 1.4931 + 163VAL HG2361699 2.987 7.089 18.141 0.2044 0.0224 0.8771 + 163VAL C61700 3.291 7.239 17.884 -0.7538 -0.1109 -0.0812 + 163VAL O61701 3.322 7.201 17.767 0.3824 0.0818 -0.0454 + 164GLY N61702 3.348 7.352 17.939 -0.4633 -0.4572 -0.3214 + 164GLY HN61703 3.336 7.370 18.036 -3.2657 0.2773 -0.7157 + 164GLY CA61704 3.454 7.421 17.866 -0.1857 -0.1484 0.4411 + 164GLY HA161705 3.484 7.504 17.928 -0.1116 -1.0081 1.6007 + 164GLY HA261706 3.417 7.462 17.774 0.7889 0.9373 0.5062 + 164GLY C61707 3.576 7.332 17.834 0.1587 -0.0058 0.1429 + 164GLY O61708 3.633 7.352 17.724 0.1928 0.3400 -0.1869 + 165ALA N61709 3.616 7.249 17.929 0.7499 -0.0551 0.2209 + 165ALA HN61710 3.558 7.235 18.008 0.7478 0.8499 0.3799 + 165ALA CA61711 3.736 7.162 17.916 -0.1507 -0.2216 -0.0697 + 165ALA HA61712 3.820 7.224 17.887 -0.1968 -0.6316 -1.1384 + 165ALA CB61713 3.771 7.100 18.058 0.2737 0.4286 0.4413 + 165ALA HB161714 3.786 7.182 18.132 1.2187 0.8259 -0.1707 + 165ALA HB261715 3.866 7.043 18.062 0.0101 0.0289 1.1992 + 165ALA HB361716 3.686 7.036 18.090 1.4036 -0.8943 0.8521 + 165ALA C61717 3.711 7.052 17.811 -0.4546 0.2564 -0.3876 + 165ALA O61718 3.803 7.013 17.734 -0.1073 -0.3932 -0.1816 + 166GLU N61719 3.589 6.992 17.800 -0.2859 0.3515 0.5187 + 166GLU HN61720 3.520 7.005 17.871 -0.4298 -0.1751 0.4803 + 166GLU CA61721 3.566 6.886 17.699 -0.1538 0.0935 -0.2933 + 166GLU HA61722 3.650 6.818 17.704 0.8888 1.3246 -0.6512 + 166GLU CB61723 3.440 6.806 17.731 0.0017 -0.4113 -0.6560 + 166GLU HB161724 3.434 6.729 17.651 -0.4751 -1.1293 0.0623 + 166GLU HB261725 3.353 6.875 17.731 -1.7929 -2.5285 0.5373 + 166GLU CG61726 3.450 6.719 17.857 0.1753 0.5848 0.8576 + 166GLU HG161727 3.350 6.675 17.878 -0.1822 1.1836 0.4061 + 166GLU HG261728 3.472 6.785 17.944 -2.8491 0.6979 1.6396 + 166GLU CD61729 3.557 6.616 17.852 -0.8934 -0.3468 0.5866 + 166GLU OE161730 3.541 6.527 17.765 0.6816 0.1949 -0.3212 + 166GLU OE261731 3.660 6.616 17.929 0.1953 0.3276 0.0208 + 166GLU C61732 3.551 6.945 17.563 -0.2374 -0.0951 -0.4768 + 166GLU O61733 3.588 6.883 17.461 0.4535 -0.3607 -0.0048 + 167ILE N61734 3.498 7.077 17.556 -0.8572 0.0322 0.2338 + 167ILE HN61735 3.464 7.124 17.637 2.2734 0.6142 1.3303 + 167ILE CA61736 3.483 7.158 17.427 -0.4496 0.0127 -0.0577 + 167ILE HA61737 3.425 7.107 17.351 -0.4430 1.9482 -1.4414 + 167ILE CB61738 3.411 7.288 17.447 0.5631 0.1738 0.0626 + 167ILE HB61739 3.455 7.340 17.535 0.7820 -0.2485 0.2057 + 167ILE CG261740 3.427 7.376 17.324 -0.6684 -1.4164 -0.2664 + 167ILE HG2161741 3.362 7.352 17.237 0.6698 -2.5225 -1.0124 + 167ILE HG2261742 3.533 7.394 17.295 -0.7366 -1.4233 -0.5197 + 167ILE HG2361743 3.401 7.480 17.353 0.3058 -1.7368 1.8961 + 167ILE CG161744 3.261 7.261 17.480 -0.7435 0.2812 0.6209 + 167ILE HG1161745 3.244 7.170 17.542 -0.2112 0.2592 0.7407 + 167ILE HG1261746 3.219 7.234 17.380 -2.3608 3.5621 0.2717 + 167ILE CD61747 3.190 7.384 17.533 -0.1086 -0.7029 0.2152 + 167ILE HD161748 3.192 7.463 17.454 -0.5026 -1.4959 -0.6049 + 167ILE HD261749 3.254 7.414 17.619 2.8850 0.7025 -2.2985 + 167ILE HD361750 3.087 7.362 17.567 -0.9339 0.8264 -1.1220 + 167ILE C61751 3.619 7.179 17.365 0.2033 0.2020 0.2027 + 167ILE O61752 3.648 7.140 17.252 -0.3332 0.4456 -0.1303 + 168ILE N61753 3.710 7.228 17.446 -0.0696 0.1658 0.7044 + 168ILE HN61754 3.695 7.248 17.543 1.9363 2.7838 0.6011 + 168ILE CA61755 3.843 7.245 17.398 -0.9023 -0.0679 0.2705 + 168ILE HA61756 3.840 7.294 17.302 -0.3292 -0.2999 0.1299 + 168ILE CB61757 3.916 7.344 17.491 -0.0382 0.5125 -0.2720 + 168ILE HB61758 3.841 7.424 17.506 1.1102 1.9275 -1.7161 + 168ILE CG261759 3.952 7.278 17.625 0.6297 0.4224 0.3363 + 168ILE HG2161760 3.980 7.359 17.696 2.2664 0.7785 -0.6818 + 168ILE HG2261761 4.038 7.208 17.616 0.3626 0.0781 0.4415 + 168ILE HG2361762 3.856 7.235 17.660 -1.0039 0.8668 -3.1468 + 168ILE CG161763 4.046 7.406 17.424 0.3297 -0.6913 0.9166 + 168ILE HG1161764 4.034 7.423 17.315 1.1812 3.1313 1.2696 + 168ILE HG1261765 4.128 7.334 17.441 -0.8639 -2.2568 0.2100 + 168ILE CD61766 4.074 7.552 17.474 0.5710 -0.2104 0.0474 + 168ILE HD161767 4.006 7.630 17.435 0.5584 0.7332 1.8432 + 168ILE HD261768 4.178 7.586 17.454 0.5914 -0.9826 -1.3097 + 168ILE HD361769 4.056 7.546 17.583 -0.8187 0.1003 -0.1460 + 168ILE C61770 3.918 7.115 17.377 0.2936 0.3883 -0.0386 + 168ILE O61771 3.988 7.100 17.273 0.2155 0.2785 -0.0818 + 169GLY N61772 3.899 7.008 17.452 0.1955 0.6176 -0.5756 + 169GLY HN61773 3.839 7.019 17.530 0.9969 -0.5513 0.2407 + 169GLY CA61774 3.983 6.887 17.454 0.2055 -0.2870 1.1042 + 169GLY HA161775 3.958 6.831 17.544 -1.8444 0.7248 1.2429 + 169GLY HA261776 4.088 6.911 17.445 0.8388 -2.9402 0.6919 + 169GLY C61777 3.946 6.806 17.334 0.0119 -0.9076 0.5333 + 169GLY O61778 4.028 6.744 17.271 -0.2688 0.1275 0.0526 + 170THR N61779 3.818 6.826 17.296 -0.0428 -0.0242 -0.1870 + 170THR HN61780 3.754 6.858 17.365 0.3255 -1.1012 0.6778 + 170THR CA61781 3.767 6.759 17.180 0.0870 0.1100 -0.3861 + 170THR HA61782 3.821 6.668 17.162 -1.3426 -1.1223 1.1691 + 170THR CB61783 3.625 6.713 17.202 0.4968 -0.2205 0.2858 + 170THR HB61784 3.562 6.804 17.188 1.0433 0.1648 0.3139 + 170THR OG161785 3.597 6.657 17.331 0.1617 -0.6043 0.4063 + 170THR HG161786 3.588 6.736 17.384 2.1513 0.1800 -0.2928 + 170THR CG261787 3.595 6.598 17.111 -0.1332 0.5445 0.6189 + 170THR HG2161788 3.596 6.638 17.008 -1.1599 -1.6275 -0.2999 + 170THR HG2261789 3.498 6.547 17.132 -0.0162 -0.3649 -0.8645 + 170THR HG2361790 3.674 6.520 17.114 -0.8595 -0.3404 -1.2602 + 170THR C61791 3.779 6.844 17.065 0.4166 -0.0777 -0.2626 + 170THR O61792 3.790 6.796 16.957 0.4496 0.1513 0.9843 + 171PHE N61793 3.783 6.981 17.075 0.3278 0.0636 -0.1526 + 171PHE HN61794 3.759 7.024 17.161 1.2840 0.7586 -0.2200 + 171PHE CA61795 3.811 7.072 16.968 -0.2169 0.2489 0.2595 + 171PHE HA61796 3.736 7.063 16.891 1.7501 1.9176 -2.0134 + 171PHE CB61797 3.805 7.223 17.011 -0.2923 0.6444 0.1960 + 171PHE HB161798 3.858 7.244 17.107 -0.7175 -1.8313 1.0487 + 171PHE HB261799 3.697 7.234 17.034 -0.1729 -0.0876 1.2153 + 171PHE CG61800 3.838 7.340 16.914 -0.7169 -0.4336 -0.0746 + 171PHE CD161801 3.964 7.413 16.923 0.6779 0.7359 0.0243 + 171PHE HD161802 4.039 7.387 16.997 0.7972 1.7590 0.2844 + 171PHE CE161803 3.993 7.516 16.832 0.1919 -0.3835 -0.1276 + 171PHE HE161804 4.083 7.575 16.836 -1.6694 2.6559 0.4804 + 171PHE CZ61805 3.899 7.561 16.738 -0.2965 0.0382 -0.3782 + 171PHE HZ61806 3.942 7.636 16.673 3.4088 -0.2957 1.3968 + 171PHE CD261807 3.746 7.395 16.823 -0.0639 0.0698 1.0669 + 171PHE HD261808 3.648 7.349 16.825 -0.6439 1.1530 -0.2070 + 171PHE CE261809 3.776 7.498 16.730 -0.4045 0.0177 -0.1532 + 171PHE HE261810 3.709 7.528 16.650 -2.4713 1.6399 2.0278 + 171PHE C61811 3.947 7.042 16.903 0.2398 0.6115 -0.2067 + 171PHE O61812 3.966 7.019 16.787 0.1113 -0.8221 0.2012 + 172VAL N61813 4.050 7.025 16.992 -0.1039 0.9895 -0.4209 + 172VAL HN61814 4.023 7.038 17.087 -0.5388 -0.1302 -0.3841 + 172VAL CA61815 4.191 6.989 16.974 0.5643 0.1777 0.4931 + 172VAL HA61816 4.235 7.065 16.910 -3.1236 1.1379 -1.1609 + 172VAL CB61817 4.270 6.980 17.104 1.3276 -0.3940 -0.2688 + 172VAL HB61818 4.212 6.916 17.174 -0.1864 -0.8084 -1.8348 + 172VAL CG161819 4.407 6.915 17.082 -0.6805 0.3302 -0.4395 + 172VAL HG1161820 4.403 6.806 17.103 -1.9661 0.3953 -0.2489 + 172VAL HG1261821 4.475 6.961 17.157 0.3041 1.1576 -1.7968 + 172VAL HG1361822 4.455 6.941 16.985 2.4607 1.5357 1.2926 + 172VAL CG261823 4.283 7.125 17.153 0.6356 0.3626 0.9591 + 172VAL HG2161824 4.335 7.180 17.071 1.3425 -2.3046 -0.5057 + 172VAL HG2261825 4.351 7.122 17.241 0.9406 -1.8664 0.7068 + 172VAL HG2361826 4.183 7.168 17.179 0.0325 -1.6481 2.1580 + 172VAL C61827 4.200 6.849 16.900 -0.5631 -0.8675 0.0258 + 172VAL O61828 4.268 6.839 16.796 -0.0909 -0.0106 -0.2768 + 173LEU N61829 4.130 6.748 16.951 0.3544 -0.2857 0.8819 + 173LEU HN61830 4.075 6.755 17.034 -0.3105 0.8904 0.3704 + 173LEU CA61831 4.125 6.619 16.889 0.3432 -0.7883 -0.0857 + 173LEU HA61832 4.228 6.590 16.872 0.5000 0.1863 -0.9068 + 173LEU CB61833 4.053 6.509 16.975 0.3420 -0.4247 0.1078 + 173LEU HB161834 3.962 6.547 17.025 0.1675 -1.3079 0.4761 + 173LEU HB261835 4.132 6.494 17.051 1.6580 -0.1951 -1.1759 + 173LEU CG61836 4.017 6.378 16.897 0.0297 -0.5425 0.1502 + 173LEU HG61837 3.956 6.408 16.810 -1.4266 -0.6689 1.0897 + 173LEU CD161838 4.143 6.311 16.837 -0.3334 -0.2550 0.0522 + 173LEU HD1161839 4.190 6.365 16.752 -0.5555 0.3714 0.3246 + 173LEU HD1261840 4.102 6.216 16.794 -1.3681 0.2834 -0.1840 + 173LEU HD1361841 4.212 6.307 16.924 -0.8582 2.1693 0.6363 + 173LEU CD261842 3.931 6.280 16.981 -0.6646 -0.2671 -0.1424 + 173LEU HD2161843 3.989 6.251 17.071 1.3690 -1.4732 -1.7442 + 173LEU HD2261844 3.900 6.192 16.920 -0.3490 -0.4506 -0.0396 + 173LEU HD2361845 3.833 6.322 17.012 -2.1483 -2.6280 -1.3435 + 173LEU C61846 4.054 6.630 16.754 0.2183 -0.1833 0.1512 + 173LEU O61847 4.112 6.581 16.652 0.0760 -0.2043 0.3537 + 174VAL N61848 3.940 6.694 16.740 0.5346 1.4670 -0.0236 + 174VAL HN61849 3.894 6.732 16.820 2.3876 -0.2980 2.0330 + 174VAL CA61850 3.871 6.694 16.607 0.5359 0.6302 -1.0308 + 174VAL HA61851 3.884 6.595 16.567 0.8435 1.0823 -2.0778 + 174VAL CB61852 3.721 6.712 16.623 0.4648 -0.3509 -0.4126 + 174VAL HB61853 3.681 6.811 16.656 1.2278 -0.1134 -0.1745 + 174VAL CG161854 3.656 6.698 16.474 -0.1510 -0.4089 -0.1330 + 174VAL HG1161855 3.680 6.594 16.443 1.5972 -0.2939 0.7187 + 174VAL HG1261856 3.709 6.764 16.402 0.2013 -2.3605 -1.7597 + 174VAL HG1361857 3.547 6.716 16.468 0.1005 0.7071 -3.0874 + 174VAL CG261858 3.667 6.605 16.723 -0.2748 0.4988 -0.1799 + 174VAL HG2161859 3.557 6.604 16.734 -0.3647 0.1354 -1.0256 + 174VAL HG2261860 3.711 6.618 16.824 -0.3122 -1.2501 0.0874 + 174VAL HG2361861 3.697 6.503 16.691 1.3392 0.4864 1.2183 + 174VAL C61862 3.938 6.782 16.501 -0.2504 0.4622 0.4289 + 174VAL O61863 3.950 6.739 16.387 -0.0535 -0.3230 0.0456 + 175TYR N61864 3.991 6.897 16.540 0.3830 -0.1117 0.4832 + 175TYR HN61865 3.977 6.922 16.636 0.8058 -0.3217 0.5991 + 175TYR CA61866 4.077 6.985 16.466 0.0830 0.0130 -0.1238 + 175TYR HA61867 4.021 7.019 16.380 0.0458 -1.1428 -0.5674 + 175TYR CB61868 4.116 7.114 16.549 0.1935 0.2789 0.2368 + 175TYR HB161869 4.186 7.088 16.631 0.2586 0.1329 0.1359 + 175TYR HB261870 4.036 7.177 16.593 1.3174 1.9612 0.0105 + 175TYR CG61871 4.205 7.217 16.473 0.2214 0.9202 -0.3797 + 175TYR CD161872 4.225 7.230 16.335 0.1193 -0.9049 -0.2490 + 175TYR HD161873 4.172 7.163 16.269 -0.2567 -1.8550 0.9696 + 175TYR CE161874 4.302 7.334 16.280 -0.6367 0.3986 0.1784 + 175TYR HE161875 4.323 7.327 16.175 -0.0351 -1.6307 0.3897 + 175TYR CZ61876 4.376 7.415 16.361 -0.6194 -0.8569 0.4682 + 175TYR OH61877 4.478 7.490 16.306 -0.2967 -0.0401 -0.3568 + 175TYR HH61878 4.491 7.470 16.214 0.5868 -0.2442 -0.1951 + 175TYR CD261879 4.281 7.303 16.555 -0.6665 0.3217 0.2476 + 175TYR HD261880 4.280 7.294 16.662 -0.0977 0.5389 0.2766 + 175TYR CE261881 4.363 7.405 16.501 0.4220 -0.0254 -0.9989 + 175TYR HE261882 4.426 7.462 16.567 -0.3980 0.9950 -1.0618 + 175TYR C61883 4.197 6.916 16.413 0.4345 0.6262 0.7554 + 175TYR O61884 4.230 6.923 16.292 -0.5607 -0.2947 -0.2223 + 176THR N61885 4.268 6.837 16.495 -0.0005 -0.2774 -0.1354 + 176THR HN61886 4.249 6.832 16.593 3.2845 1.9003 0.8013 + 176THR CA61887 4.383 6.759 16.455 0.3677 -0.8012 -1.3506 + 176THR HA61888 4.461 6.824 16.419 -1.0810 1.9383 0.1173 + 176THR CB61889 4.447 6.666 16.565 -0.4384 0.1895 -0.0606 + 176THR HB61890 4.374 6.590 16.598 0.0318 0.1469 0.9121 + 176THR OG161891 4.492 6.750 16.673 -0.1329 0.2202 -0.0051 + 176THR HG161892 4.415 6.785 16.720 -0.6113 0.4201 -0.9267 + 176THR CG261893 4.572 6.601 16.516 0.1281 1.1066 0.6432 + 176THR HG2161894 4.642 6.544 16.580 1.3181 0.8469 -0.8346 + 176THR HG2261895 4.635 6.676 16.464 -0.4889 2.2714 1.4943 + 176THR HG2361896 4.538 6.533 16.435 -0.0673 0.7119 1.0524 + 176THR C61897 4.353 6.660 16.346 1.0364 0.2933 0.4997 + 176THR O61898 4.428 6.654 16.250 -0.3792 0.3091 -0.8261 + 177VAL N61899 4.236 6.588 16.363 -0.2451 -0.3422 -0.0642 + 177VAL HN61900 4.181 6.607 16.444 -1.5089 -1.9816 -0.4835 + 177VAL CA61901 4.182 6.482 16.276 0.3105 -0.0637 0.1455 + 177VAL HA61902 4.258 6.407 16.260 -0.9608 -1.7897 1.6328 + 177VAL CB61903 4.055 6.412 16.325 0.6388 -0.4622 0.0090 + 177VAL HB61904 3.987 6.490 16.366 1.2857 0.1579 -0.0752 + 177VAL CG161905 3.963 6.337 16.218 -0.8682 0.0106 -0.0683 + 177VAL HG1161906 4.034 6.275 16.159 0.0804 0.1071 0.9233 + 177VAL HG1261907 3.918 6.414 16.153 -0.9553 0.6589 0.7403 + 177VAL HG1361908 3.887 6.274 16.269 1.1679 -0.4648 2.6099 + 177VAL CG261909 4.085 6.325 16.446 -0.4570 0.4573 0.5545 + 177VAL HG2161910 3.993 6.297 16.502 -0.5315 0.9014 0.6583 + 177VAL HG2261911 4.147 6.371 16.525 2.2090 -0.9519 -0.6051 + 177VAL HG2361912 4.139 6.232 16.420 1.6438 2.1006 -1.4267 + 177VAL C61913 4.146 6.535 16.139 -0.3773 0.1845 0.0806 + 177VAL O61914 4.182 6.479 16.033 0.2042 -0.0334 -0.6876 + 178PHE N61915 4.082 6.648 16.128 1.0500 -0.5927 0.6156 + 178PHE HN61916 4.047 6.698 16.206 -1.1942 1.9764 -1.8160 + 178PHE CA61917 4.052 6.722 16.011 0.4910 0.9848 -0.4057 + 178PHE HA61918 3.997 6.659 15.943 -0.3206 0.4822 0.6704 + 178PHE CB61919 3.971 6.848 16.058 -0.2477 0.3841 0.0358 + 178PHE HB161920 3.976 6.919 15.973 3.2103 -1.5488 -1.5870 + 178PHE HB261921 4.006 6.885 16.157 -2.1195 -1.3169 1.4191 + 178PHE CG61922 3.825 6.836 16.063 0.9027 0.1661 0.8288 + 178PHE CD161923 3.757 6.761 15.973 0.2760 0.8916 0.3459 + 178PHE HD161924 3.819 6.723 15.894 1.3983 0.7682 1.2480 + 178PHE CE161925 3.617 6.722 15.989 0.0402 -0.0489 -0.7008 + 178PHE HE161926 3.563 6.651 15.929 0.7549 -1.2815 0.0634 + 178PHE CZ61927 3.546 6.784 16.098 -0.4550 0.4148 -0.0802 + 178PHE HZ61928 3.441 6.767 16.113 -0.5268 -0.8422 -1.6799 + 178PHE CD261929 3.749 6.902 16.162 -0.7683 -0.4565 0.4543 + 178PHE HD261930 3.796 6.981 16.218 -1.3193 0.4454 -0.3224 + 178PHE CE261931 3.616 6.877 16.182 -0.4241 0.7366 0.5062 + 178PHE HE261932 3.568 6.932 16.262 1.7133 2.5022 0.6649 + 178PHE C61933 4.166 6.766 15.932 -0.7836 -0.4060 -0.4708 + 178PHE O61934 4.168 6.766 15.808 0.1748 -0.0575 -0.9501 + 179SER N61935 4.270 6.814 16.003 0.0757 0.2161 0.0830 + 179SER HN61936 4.273 6.812 16.103 0.7794 1.7284 0.1275 + 179SER CA61937 4.401 6.844 15.943 -0.1997 0.4156 0.0796 + 179SER HA61938 4.359 6.899 15.860 -0.9728 -0.9963 -0.5091 + 179SER CB61939 4.493 6.936 16.027 0.2639 -0.0869 -0.1082 + 179SER HB161940 4.541 6.879 16.109 0.8670 -0.7706 -0.9125 + 179SER HB261941 4.434 7.025 16.058 0.8379 0.2486 0.0444 + 179SER OG61942 4.596 6.988 15.947 0.0191 -0.3272 0.5629 + 179SER HG161943 4.632 6.915 15.897 -0.7712 -0.8374 0.7265 + 179SER C61944 4.476 6.725 15.896 0.2190 -0.0699 0.2647 + 179SER O61945 4.560 6.731 15.804 -0.0200 0.3068 0.3318 + 180ALA N61946 4.461 6.608 15.960 -0.5975 0.2035 -1.2144 + 180ALA HN61947 4.394 6.606 16.034 0.3671 1.5974 -0.2395 + 180ALA CA61948 4.537 6.485 15.930 -0.1055 -0.3773 0.7319 + 180ALA HA61949 4.639 6.507 15.905 -0.4862 1.2975 0.5067 + 180ALA CB61950 4.541 6.394 16.057 -0.0427 0.4415 -0.3305 + 180ALA HB161951 4.561 6.458 16.145 -0.1877 0.3151 -0.2056 + 180ALA HB261952 4.621 6.318 16.041 -0.5703 0.2974 -2.6842 + 180ALA HB361953 4.446 6.336 16.054 0.1362 0.1569 -2.8963 + 180ALA C61954 4.489 6.396 15.817 0.7906 0.6473 -0.0455 + 180ALA O61955 4.553 6.293 15.789 0.1833 -0.1067 -0.5421 + 181THR N61956 4.368 6.426 15.764 -0.1087 -0.5013 0.7170 + 181THR HN61957 4.312 6.503 15.791 -4.4973 -2.4102 -1.9136 + 181THR CA61958 4.318 6.358 15.643 -0.4980 0.0495 -0.1623 + 181THR HA61959 4.316 6.253 15.668 0.1264 0.1644 0.4003 + 181THR CB61960 4.172 6.396 15.602 0.1203 -0.1312 -0.9358 + 181THR HB61961 4.142 6.346 15.508 -0.2646 -3.0075 0.6085 + 181THR OG161962 4.153 6.533 15.577 0.8272 -0.4815 -0.2474 + 181THR HG161963 4.221 6.564 15.516 1.9153 -1.6336 0.3304 + 181THR CG261964 4.080 6.356 15.719 -0.0005 -0.1222 0.5808 + 181THR HG2161965 4.075 6.245 15.716 1.4401 -0.2030 -2.1247 + 181THR HG2261966 3.973 6.386 15.714 -0.7804 -2.7725 -1.4576 + 181THR HG2361967 4.119 6.388 15.818 -1.0818 1.2532 0.5843 + 181THR C61968 4.413 6.363 15.517 -0.6718 0.5916 -0.1971 + 181THR O61969 4.434 6.470 15.465 -0.2117 0.0033 -0.3928 + 182ASP N61970 4.468 6.251 15.468 -0.0255 0.0494 0.7396 + 182ASP HN61971 4.445 6.160 15.503 -1.5467 -0.3662 -1.1472 + 182ASP CA61972 4.543 6.257 15.341 0.0875 -0.1193 -0.8636 + 182ASP HA61973 4.618 6.334 15.350 -1.0190 0.8030 1.3308 + 182ASP CB61974 4.628 6.127 15.312 0.0602 -0.0944 -0.3975 + 182ASP HB161975 4.557 6.042 15.305 -0.6589 0.3872 0.6341 + 182ASP HB261976 4.685 6.092 15.401 0.6790 -2.6438 -1.6875 + 182ASP CG61977 4.733 6.133 15.203 0.1417 -0.3282 -0.1354 + 182ASP OD161978 4.720 6.081 15.089 0.5816 0.0341 -0.0599 + 182ASP OD261979 4.837 6.196 15.240 -0.4081 0.8641 -0.1460 + 182ASP C61980 4.455 6.273 15.221 0.3933 -0.2499 0.1286 + 182ASP O61981 4.350 6.205 15.215 -0.5367 0.5188 0.1862 + 183PRO N61982 4.481 6.350 15.113 0.2534 0.0374 0.3165 + 183PRO CD61983 4.584 6.451 15.108 -0.2610 0.7825 0.1237 + 183PRO HD161984 4.675 6.398 15.075 -1.0364 -1.0682 0.8478 + 183PRO HD261985 4.602 6.497 15.208 1.8987 0.7426 -0.1900 + 183PRO CA61986 4.398 6.359 14.993 0.3454 0.5332 -0.0272 + 183PRO HA61987 4.296 6.372 15.027 0.3638 -1.4313 0.9230 + 183PRO CB61988 4.459 6.480 14.907 -0.3378 0.1293 1.1370 + 183PRO HB161989 4.382 6.545 14.859 0.5255 0.6952 0.5022 + 183PRO HB261990 4.520 6.436 14.826 -1.4068 0.0397 0.3604 + 183PRO CG61991 4.541 6.553 15.010 -0.0177 -0.6410 -0.2458 + 183PRO HG161992 4.630 6.599 14.961 0.9937 -1.0544 1.1630 + 183PRO HG261993 4.483 6.632 15.063 -0.8954 -0.6062 -1.2132 + 183PRO C61994 4.401 6.235 14.898 0.4137 -0.5289 -0.0200 + 183PRO O61995 4.297 6.203 14.847 -0.3420 -0.1791 0.0839 + 184LYS N61996 4.516 6.167 14.876 -0.6335 -0.3025 0.7217 + 184LYS HN61997 4.600 6.200 14.920 -1.3814 1.2122 1.0881 + 184LYS CA61998 4.531 6.068 14.774 0.2912 0.5234 -0.2527 + 184LYS HA61999 4.458 6.087 14.696 -0.1674 -0.4898 -0.0811 + 184LYS CB62000 4.669 6.078 14.701 -0.3431 0.4666 -0.1039 + 184LYS HB162001 4.684 6.000 14.624 -0.9032 -0.1220 0.3755 + 184LYS HB262002 4.750 6.068 14.776 -1.3255 -0.4702 0.8672 + 184LYS CG62003 4.696 6.213 14.626 0.3673 -0.5994 -0.4226 + 184LYS HG162004 4.703 6.298 14.697 0.9801 -1.3675 0.4638 + 184LYS HG262005 4.607 6.229 14.562 1.0730 -2.3214 -1.9140 + 184LYS CD62006 4.819 6.211 14.538 -0.3647 0.1367 0.6641 + 184LYS HD162007 4.852 6.311 14.501 2.6111 -0.5710 1.1709 + 184LYS HD262008 4.792 6.149 14.450 0.8105 1.3360 -0.5898 + 184LYS CE62009 4.956 6.152 14.589 1.2139 0.5053 -0.2583 + 184LYS HE162010 5.024 6.143 14.502 -0.3841 -1.8420 -1.3675 + 184LYS HE262011 4.951 6.048 14.629 0.2857 0.6143 -0.0658 + 184LYS NZ62012 5.020 6.244 14.685 0.1523 0.4768 -0.0479 + 184LYS HZ162013 5.076 6.313 14.631 0.8373 -1.7209 -2.3415 + 184LYS HZ262014 5.096 6.196 14.737 1.1654 0.4843 -1.4699 + 184LYS HZ362015 4.946 6.294 14.738 -2.7298 -3.2839 -0.1125 + 184LYS C62016 4.510 5.923 14.821 -0.7316 -0.4985 -0.5577 + 184LYS O62017 4.509 5.830 14.745 -0.0673 -0.1844 0.3793 + 185ARG N62018 4.491 5.902 14.955 0.1566 0.4005 0.5601 + 185ARG HN62019 4.500 5.979 15.018 -0.0784 0.3336 0.6748 + 185ARG CA62020 4.486 5.770 15.013 0.6103 -0.0268 0.7894 + 185ARG HA62021 4.494 5.697 14.934 1.7465 0.1092 0.7522 + 185ARG CB62022 4.612 5.757 15.100 0.4260 -0.7932 0.3574 + 185ARG HB162023 4.596 5.682 15.180 2.1014 0.3734 1.8686 + 185ARG HB262024 4.636 5.853 15.151 1.3101 0.8456 -2.8509 + 185ARG CG62025 4.732 5.698 15.022 0.1193 0.6059 -0.0909 + 185ARG HG162026 4.751 5.737 14.919 2.0131 2.7224 0.9746 + 185ARG HG262027 4.712 5.589 15.023 0.7135 0.4972 0.4774 + 185ARG CD62028 4.874 5.699 15.084 -0.6401 0.3963 0.3931 + 185ARG HD162029 4.934 5.649 15.006 0.4433 2.1340 0.0691 + 185ARG HD262030 4.876 5.646 15.182 0.2967 -0.8679 -0.2774 + 185ARG NE62031 4.911 5.843 15.088 -0.1315 0.5502 1.0250 + 185ARG HE62032 4.838 5.910 15.076 -0.3785 0.6407 2.8067 + 185ARG CZ62033 5.033 5.900 15.091 -0.5423 -0.0485 -0.9013 + 185ARG NH162034 5.138 5.824 15.078 -0.3154 -0.0955 -0.4459 + 185ARG HH1162035 5.140 5.726 15.057 1.6040 -0.5666 1.4989 + 185ARG HH1262036 5.228 5.867 15.090 0.1537 -0.1113 -3.3350 + 185ARG NH262037 5.039 6.028 15.106 0.2402 0.0793 0.5369 + 185ARG HH2162038 5.122 6.084 15.106 0.5838 -0.4218 0.1414 + 185ARG HH2262039 4.951 6.071 15.129 0.1169 -0.8561 1.9311 + 185ARG C62040 4.360 5.746 15.081 0.3260 0.1171 -0.6695 + 185ARG O62041 4.306 5.833 15.142 -0.5939 -0.4651 0.0832 + 186SER N62042 4.294 5.626 15.069 0.4535 -0.2224 -0.9663 + 186SER HN62043 4.343 5.554 15.023 2.0883 -1.2302 2.0742 + 186SER CA62044 4.154 5.611 15.117 0.2629 0.0777 -0.3029 + 186SER HA62045 4.114 5.687 15.183 -0.3235 -1.0307 0.6538 + 186SER CB62046 4.064 5.596 14.993 0.2237 0.4383 -0.0419 + 186SER HB162047 4.104 5.516 14.928 2.2050 1.2722 0.0920 + 186SER HB262048 4.086 5.678 14.921 1.8655 -0.9790 -1.2413 + 186SER OG62049 3.924 5.589 15.024 -0.5050 0.6570 0.0437 + 186SER HG162050 3.901 5.505 15.064 0.2470 0.8216 0.8391 + 186SER C62051 4.152 5.468 15.186 0.0235 0.1879 0.2999 + 186SER O62052 4.240 5.387 15.159 0.2709 0.4990 0.1316 + 187ALA N62053 4.057 5.444 15.275 -0.5635 0.2424 0.5650 + 187ALA HN62054 3.992 5.517 15.296 -0.9732 -0.0457 0.2820 + 187ALA CA62055 4.017 5.319 15.328 0.6692 0.2693 -0.1680 + 187ALA HA62056 4.101 5.269 15.375 -0.3002 -1.9385 -0.6259 + 187ALA CB62057 3.906 5.344 15.422 -0.4690 -0.4841 -0.6410 + 187ALA HB162058 3.858 5.250 15.458 2.6834 -1.6724 0.7786 + 187ALA HB262059 3.831 5.414 15.379 -1.9893 -1.3341 0.5327 + 187ALA HB362060 3.948 5.406 15.504 -1.2501 0.1234 -0.6880 + 187ALA C62061 3.960 5.222 15.223 0.3936 0.3023 0.0574 + 187ALA O62062 3.937 5.253 15.105 0.0626 -0.0821 -0.4489 + 188ARG N62063 3.940 5.084 15.249 0.2428 -0.3756 -0.3034 + 188ARG HN62064 3.935 5.068 15.347 -1.0685 0.5649 -0.1839 + 188ARG CA62065 3.888 4.993 15.156 0.5189 0.3924 0.9171 + 188ARG HA62066 3.942 4.995 15.062 1.1241 -0.4501 1.2246 + 188ARG CB62067 3.932 4.855 15.204 0.2693 0.5531 0.1067 + 188ARG HB162068 3.894 4.832 15.305 0.7433 -1.2760 -0.0805 + 188ARG HB262069 4.043 4.857 15.204 0.3240 -0.8942 0.5677 + 188ARG CG62070 3.889 4.744 15.106 -0.4214 0.3286 0.8722 + 188ARG HG162071 3.926 4.774 15.006 1.4130 -1.2768 1.0234 + 188ARG HG262072 3.778 4.738 15.101 -0.3915 0.2339 0.1239 + 188ARG CD62073 3.957 4.607 15.131 -0.4053 0.8384 0.1161 + 188ARG HD162074 4.061 4.626 15.165 -0.5271 0.9509 0.4295 + 188ARG HD262075 3.938 4.536 15.047 0.9417 0.9303 -0.2830 + 188ARG NE62076 3.882 4.552 15.244 0.4292 0.1233 -0.5144 + 188ARG HE62077 3.784 4.571 15.252 0.2039 -0.2123 -2.2649 + 188ARG CZ62078 3.935 4.459 15.327 -0.7391 -0.3707 -0.0834 + 188ARG NH162079 4.062 4.422 15.308 -0.3180 -0.4438 -0.7790 + 188ARG HH1162080 4.101 4.453 15.221 -2.7226 -0.9224 -2.1224 + 188ARG HH1262081 4.091 4.329 15.331 -2.3282 -0.8072 0.5082 + 188ARG NH262082 3.855 4.394 15.410 0.1034 0.1377 -0.4478 + 188ARG HH2162083 3.757 4.410 15.397 -0.2283 1.8950 3.0773 + 188ARG HH2262084 3.899 4.338 15.479 -1.5973 0.1326 0.6731 + 188ARG C62085 3.746 5.004 15.114 0.1944 -0.2591 -0.2091 + 188ARG O62086 3.654 5.013 15.199 0.1887 0.1945 -0.8084 + 189ASP N62087 3.717 5.003 14.981 0.2481 0.1321 0.6614 + 189ASP HN62088 3.788 4.996 14.912 0.3812 -0.1446 0.8205 + 189ASP CA62089 3.585 5.006 14.929 -0.0576 -0.0338 0.2351 + 189ASP HA62090 3.594 5.017 14.822 -0.3652 -1.0258 0.1033 + 189ASP CB62091 3.513 4.875 14.960 0.7748 0.5993 0.4971 + 189ASP HB162092 3.414 4.879 14.910 1.7777 3.7603 -1.5211 + 189ASP HB262093 3.502 4.864 15.070 -1.9984 -2.0749 0.1017 + 189ASP CG62094 3.585 4.756 14.905 0.0009 0.0909 0.6954 + 189ASP OD162095 3.675 4.765 14.818 0.6409 -0.0207 0.2805 + 189ASP OD262096 3.541 4.645 14.942 0.1790 0.6572 0.2569 + 189ASP C62097 3.500 5.134 14.961 -0.3292 0.5502 -0.0484 + 189ASP O62098 3.379 5.136 14.940 0.6882 -0.1477 0.0036 + 190SER N62099 3.565 5.242 15.008 -0.7032 0.0529 -0.8092 + 190SER HN62100 3.661 5.248 15.036 -1.5742 -0.4808 2.9087 + 190SER CA62101 3.479 5.352 15.046 -0.1136 -0.1043 -0.7432 + 190SER HA62102 3.420 5.372 14.957 -0.7569 -0.8178 -0.4966 + 190SER CB62103 3.403 5.330 15.177 -0.1343 -0.9921 -0.3825 + 190SER HB162104 3.319 5.262 15.154 -2.4088 1.3714 0.5017 + 190SER HB262105 3.353 5.425 15.206 1.3041 -0.4494 0.4298 + 190SER OG62106 3.483 5.276 15.285 0.2587 0.4577 0.2540 + 190SER HG162107 3.535 5.200 15.257 -2.5839 -2.3032 1.8937 + 190SER C62108 3.556 5.480 15.057 0.6096 0.0823 -0.7111 + 190SER O62109 3.673 5.482 15.090 -0.3266 -0.3534 0.4725 + 191HSD N62110 3.490 5.594 15.051 0.1836 0.2256 -0.3220 + 191HSD HN62111 3.390 5.588 15.047 0.2616 -0.8544 -0.9646 + 191HSD CA62112 3.554 5.727 15.041 0.8376 0.0675 -0.0379 + 191HSD HA62113 3.634 5.704 14.972 0.0407 2.1308 -1.7544 + 191HSD CB62114 3.466 5.823 14.966 0.4843 -0.9363 -0.2434 + 191HSD HB162115 3.519 5.920 14.966 1.4661 -1.4300 -1.9191 + 191HSD HB262116 3.371 5.824 15.023 -0.4526 -1.5379 -1.7443 + 191HSD ND162117 3.321 5.764 14.767 -0.0002 0.1037 0.0728 + 191HSD HD162118 3.233 5.769 14.815 0.2371 0.9901 0.4318 + 191HSD CG62119 3.445 5.787 14.825 -0.9731 -0.6364 -0.6380 + 191HSD CE162120 3.341 5.741 14.634 -0.2763 0.2733 -0.2497 + 191HSD HE162121 3.253 5.718 14.575 -1.6499 2.0513 1.0101 + 191HSD NE262122 3.469 5.737 14.605 -0.4385 0.5887 0.5045 + 191HSD CD262123 3.539 5.767 14.724 0.6707 -0.8386 0.2029 + 191HSD HD262124 3.646 5.783 14.727 0.4932 0.6300 -0.6186 + 191HSD C62125 3.612 5.787 15.176 -0.2973 -0.4847 -0.1551 + 191HSD O62126 3.642 5.910 15.188 -0.1228 0.4743 0.7386 + 192ILE N62127 3.634 5.704 15.280 -0.1127 0.4180 0.3533 + 192ILE HN62128 3.619 5.607 15.265 -0.5272 0.4925 0.2958 + 192ILE CA62129 3.675 5.746 15.414 0.1033 0.7133 0.5640 + 192ILE HA62130 3.625 5.838 15.442 -0.8518 0.0511 1.1140 + 192ILE CB62131 3.647 5.632 15.513 -0.7801 -0.1803 -0.1316 + 192ILE HB62132 3.708 5.540 15.500 -1.3154 -0.9369 2.1723 + 192ILE CG262133 3.669 5.677 15.656 -0.4374 -0.1572 -0.1905 + 192ILE HG2162134 3.629 5.602 15.727 1.9533 0.8609 2.4380 + 192ILE HG2262135 3.609 5.768 15.678 -2.8567 -1.1299 -2.2522 + 192ILE HG2362136 3.771 5.705 15.692 -1.1534 0.1745 1.6560 + 192ILE CG162137 3.509 5.564 15.501 -0.1569 -0.4126 -0.9232 + 192ILE HG1162138 3.481 5.496 15.585 0.1227 -0.4643 -0.8716 + 192ILE HG1262139 3.505 5.505 15.407 -1.9264 0.3641 -1.3695 + 192ILE CD62140 3.401 5.671 15.493 -0.0880 0.1996 0.0368 + 192ILE HD162141 3.400 5.744 15.409 0.3369 -1.2292 -1.2553 + 192ILE HD262142 3.400 5.730 15.587 1.1713 0.8197 -0.3189 + 192ILE HD362143 3.306 5.615 15.475 1.0412 -1.1818 -2.0031 + 192ILE C62144 3.824 5.774 15.424 -0.3425 -0.0481 -0.8221 + 192ILE O62145 3.903 5.688 15.376 0.0052 0.0502 0.1342 + 193PRO N62146 3.880 5.883 15.481 0.3103 0.2008 -0.2057 + 193PRO CD62147 3.796 5.991 15.535 -0.5028 -0.1298 0.0705 + 193PRO HD162148 3.734 5.951 15.618 0.5762 1.2457 1.5961 + 193PRO HD262149 3.714 6.029 15.470 -0.1065 1.2620 0.3459 + 193PRO CA62150 4.010 5.929 15.442 -1.0676 0.0557 -0.5343 + 193PRO HA62151 4.035 5.928 15.337 1.9719 -1.2606 0.0837 + 193PRO CB62152 3.998 6.080 15.483 -0.0043 0.3499 0.2590 + 193PRO HB162153 3.963 6.134 15.394 -0.2269 1.6027 1.0826 + 193PRO HB262154 4.099 6.119 15.509 0.7156 -0.3006 -1.4093 + 193PRO CG62155 3.887 6.100 15.585 0.1178 -0.6187 0.6091 + 193PRO HG162156 3.927 6.073 15.685 0.1550 2.3332 1.4812 + 193PRO HG262157 3.838 6.200 15.587 0.4405 -0.4583 0.5841 + 193PRO C62158 4.118 5.856 15.527 0.2499 -0.2281 -0.3559 + 193PRO O62159 4.103 5.817 15.641 0.0565 -0.4969 0.3421 + 194VAL N62160 4.236 5.830 15.471 0.3367 -0.0787 0.1116 + 194VAL HN62161 4.250 5.839 15.373 -1.2102 1.6475 -0.0154 + 194VAL CA62162 4.351 5.788 15.547 0.3313 0.4693 0.5741 + 194VAL HA62163 4.321 5.707 15.612 -1.6244 0.8324 0.1840 + 194VAL CB62164 4.463 5.741 15.457 -0.6302 -0.4240 0.9743 + 194VAL HB62165 4.471 5.809 15.369 -2.0961 -1.5078 -0.0546 + 194VAL CG162166 4.600 5.727 15.528 -0.5926 -0.3451 -0.0347 + 194VAL HG1162167 4.598 5.651 15.609 -1.5856 0.9163 1.1676 + 194VAL HG1262168 4.626 5.821 15.582 2.8766 -0.9814 -0.3663 + 194VAL HG1362169 4.683 5.717 15.454 -1.3118 0.8668 -1.0459 + 194VAL CG262170 4.404 5.606 15.406 -0.5415 -0.0784 -0.0126 + 194VAL HG2162171 4.413 5.538 15.493 0.8386 1.9713 1.5504 + 194VAL HG2262172 4.457 5.551 15.325 -0.2013 -1.9243 1.4000 + 194VAL HG2362173 4.298 5.608 15.376 -1.0430 1.1773 1.6964 + 194VAL C62174 4.403 5.897 15.639 0.3245 0.4826 -0.3463 + 194VAL O62175 4.436 6.011 15.597 -0.2683 0.3015 0.1415 + 195LEU N62176 4.397 5.869 15.776 0.0259 0.3809 0.6522 + 195LEU HN62177 4.354 5.786 15.811 -1.5071 0.6541 -0.4682 + 195LEU CA62178 4.457 5.957 15.867 0.8837 -0.2385 -0.0224 + 195LEU HA62179 4.453 6.059 15.830 0.9754 0.0033 0.6166 + 195LEU CB62180 4.385 5.951 16.000 0.3089 0.2494 -0.1402 + 195LEU HB162181 4.444 6.008 16.075 1.7726 -0.7143 -0.4952 + 195LEU HB262182 4.385 5.844 16.033 3.0664 0.1626 -0.2017 + 195LEU CG62183 4.231 5.993 15.998 0.3629 0.2532 -0.2488 + 195LEU HG62184 4.190 5.947 15.905 2.9427 0.0043 -1.3434 + 195LEU CD162185 4.127 5.959 16.103 0.0349 0.4928 0.2977 + 195LEU HD1162186 4.027 5.962 16.055 0.5154 0.1102 -0.7467 + 195LEU HD1262187 4.124 6.013 16.201 -0.1091 -2.0025 1.7615 + 195LEU HD1362188 4.146 5.856 16.140 0.8041 1.1178 1.7441 + 195LEU CD262189 4.231 6.148 15.976 0.1453 -0.9371 0.0418 + 195LEU HD2162190 4.126 6.176 15.950 0.5593 3.0637 1.9067 + 195LEU HD2262191 4.299 6.179 15.894 -0.7745 1.4288 0.0850 + 195LEU HD2362192 4.259 6.190 16.075 -0.1474 -2.3127 0.7212 + 195LEU C62193 4.600 5.929 15.891 -0.3360 -0.5353 0.2838 + 195LEU O62194 4.645 5.815 15.867 -0.2675 -0.4141 0.1499 + 196ALA N62195 4.671 6.024 15.941 -0.6103 -0.2881 0.4300 + 196ALA HN62196 4.625 6.111 15.957 0.3386 0.1115 1.0899 + 196ALA CA62197 4.812 6.018 15.969 0.4654 0.2569 -0.7066 + 196ALA HA62198 4.855 5.936 15.914 -1.9728 -1.2460 -0.5552 + 196ALA CB62199 4.873 6.158 15.937 0.4516 0.1157 0.2919 + 196ALA HB162200 4.875 6.175 15.827 -0.2938 1.2931 0.4465 + 196ALA HB262201 4.976 6.169 15.978 1.0966 1.6797 -1.5494 + 196ALA HB362202 4.805 6.236 15.976 -1.4506 -0.1477 -2.2144 + 196ALA C62203 4.817 5.987 16.125 0.3577 0.4357 -0.3274 + 196ALA O62204 4.779 6.076 16.201 -0.1139 0.2677 -0.4619 + 197PRO N62205 4.857 5.871 16.174 0.5654 0.2681 0.0229 + 197PRO CD62206 4.862 5.743 16.106 -0.7117 -1.3628 -0.0630 + 197PRO HD162207 4.922 5.753 16.013 0.8625 1.1743 1.1219 + 197PRO HD262208 4.756 5.723 16.080 -1.6876 1.9632 0.8485 + 197PRO CA62209 4.824 5.845 16.320 -0.0931 0.6549 0.7494 + 197PRO HA62210 4.720 5.874 16.334 -0.1624 1.5645 -1.1865 + 197PRO CB62211 4.826 5.688 16.334 0.0545 0.7843 1.0621 + 197PRO HB162212 4.726 5.644 16.313 0.0455 1.6751 -1.0861 + 197PRO HB262213 4.864 5.651 16.431 0.2734 0.1488 0.7379 + 197PRO CG62214 4.911 5.648 16.218 0.8955 0.2958 -0.4122 + 197PRO HG162215 5.016 5.669 16.246 0.9336 -2.7312 2.2824 + 197PRO HG262216 4.885 5.542 16.195 0.3266 0.4668 -0.5787 + 197PRO C62217 4.906 5.914 16.425 -0.0289 -0.5814 -0.0169 + 197PRO O62218 4.849 5.947 16.533 -0.2186 -0.0917 0.1821 + 198LEU N62219 5.040 5.933 16.413 -0.7086 -0.3037 0.0376 + 198LEU HN62220 5.083 5.926 16.323 2.9591 1.7596 1.4562 + 198LEU CA62221 5.126 5.984 16.515 0.8463 0.4321 0.5047 + 198LEU HA62222 5.102 5.924 16.602 -1.1001 2.1470 1.2259 + 198LEU CB62223 5.276 5.973 16.491 0.1657 -0.4665 -0.1319 + 198LEU HB162224 5.312 6.041 16.411 -0.3679 1.8206 1.4736 + 198LEU HB262225 5.277 5.870 16.448 -0.9680 -0.2282 -0.7637 + 198LEU CG62226 5.371 6.006 16.608 0.0901 -0.8692 -0.0185 + 198LEU HG62227 5.363 6.113 16.636 -0.4212 -0.4994 -1.4859 + 198LEU CD162228 5.336 5.909 16.717 0.3033 -0.0851 -1.0175 + 198LEU HD1162229 5.338 5.804 16.682 0.3459 -0.2124 -0.6391 + 198LEU HD1262230 5.234 5.936 16.752 -0.1305 -1.5573 -1.0686 + 198LEU HD1362231 5.409 5.929 16.798 -0.8634 -0.1854 0.0848 + 198LEU CD262232 5.513 5.980 16.557 -0.5789 -0.0430 -0.4215 + 198LEU HD2162233 5.594 6.015 16.624 0.4666 -1.1978 -1.0394 + 198LEU HD2262234 5.521 6.037 16.462 -2.8550 0.3107 -0.4603 + 198LEU HD2362235 5.528 5.871 16.540 0.1359 -0.5379 2.7171 + 198LEU C62236 5.088 6.120 16.567 -0.3376 -0.1539 0.3150 + 198LEU O62237 5.093 6.136 16.688 0.4986 0.0373 0.0854 + 199PRO N62238 5.036 6.217 16.487 0.3355 0.1441 -0.1154 + 199PRO CD62239 5.064 6.242 16.349 -0.0502 -0.2471 -0.4467 + 199PRO HD162240 5.050 6.150 16.288 0.1701 -0.0094 -0.8602 + 199PRO HD262241 5.174 6.262 16.351 0.5506 -2.7747 -2.1512 + 199PRO CA62242 4.983 6.341 16.544 -0.0575 -0.0901 -0.1695 + 199PRO HA62243 5.058 6.377 16.613 -1.1178 1.3953 0.2590 + 199PRO CB62244 4.987 6.442 16.433 0.2893 -0.2801 0.5752 + 199PRO HB162245 5.082 6.498 16.447 -0.0570 0.4281 0.1713 + 199PRO HB262246 4.908 6.520 16.435 0.4458 -0.1137 0.2916 + 199PRO CG62247 4.980 6.365 16.307 -0.8087 0.6565 -0.0906 + 199PRO HG162248 4.873 6.336 16.303 -0.4132 -1.1798 1.2785 + 199PRO HG262249 5.015 6.402 16.208 1.6640 -1.7788 -0.2447 + 199PRO C62250 4.853 6.324 16.613 1.3333 -0.2729 0.0750 + 199PRO O62251 4.836 6.389 16.716 0.1669 -0.2251 0.5561 + 200ILE N62252 4.755 6.241 16.560 -0.0915 0.2875 0.8465 + 200ILE HN62253 4.782 6.188 16.479 1.2587 3.0022 -0.6062 + 200ILE CA62254 4.628 6.213 16.626 0.2288 0.3452 0.0161 + 200ILE HA62255 4.575 6.304 16.650 -2.8711 -1.4745 0.6261 + 200ILE CB62256 4.519 6.140 16.540 -0.5258 0.2455 -0.3802 + 200ILE HB62257 4.550 6.033 16.535 4.7100 1.3900 0.8852 + 200ILE CG262258 4.382 6.152 16.614 -0.3082 0.1840 0.1624 + 200ILE HG2162259 4.356 6.260 16.607 1.4100 0.5971 -0.2210 + 200ILE HG2262260 4.401 6.123 16.719 1.6119 1.2683 0.1523 + 200ILE HG2362261 4.300 6.087 16.576 -0.3666 0.4230 -0.1281 + 200ILE CG162262 4.507 6.197 16.395 0.0095 -0.6145 -0.3431 + 200ILE HG1162263 4.604 6.203 16.340 0.7272 1.8048 1.0294 + 200ILE HG1262264 4.465 6.299 16.410 -1.6067 -1.3469 0.2505 + 200ILE CD62265 4.402 6.122 16.313 -0.4255 0.0706 -0.4737 + 200ILE HD162266 4.435 6.016 16.304 -1.4686 -0.1883 -1.3861 + 200ILE HD262267 4.396 6.172 16.214 0.8168 1.8992 0.3183 + 200ILE HD362268 4.299 6.119 16.355 -0.1553 -0.8689 0.1422 + 200ILE C62269 4.648 6.146 16.760 -0.6611 0.4161 1.1308 + 200ILE O62270 4.579 6.166 16.855 0.2776 0.0657 -0.2086 + 201GLY N62271 4.749 6.053 16.766 0.5918 -0.2705 0.2155 + 201GLY HN62272 4.776 6.010 16.681 -0.4194 -0.3323 -0.0900 + 201GLY CA62273 4.780 5.981 16.892 -0.1887 -0.4641 -0.1516 + 201GLY HA162274 4.846 5.902 16.860 0.8189 0.5171 -0.5736 + 201GLY HA262275 4.692 5.950 16.947 -1.2910 0.4475 -1.3202 + 201GLY C62276 4.845 6.076 16.991 -0.1975 0.3455 -0.3422 + 201GLY O62277 4.806 6.069 17.107 0.3340 -0.2562 -0.8393 + 202PHE N62278 4.930 6.167 16.942 -0.1807 -0.2178 0.5647 + 202PHE HN62279 4.970 6.146 16.853 -0.9606 -0.5421 0.2846 + 202PHE CA62280 4.976 6.280 17.022 -0.5123 -0.3390 -0.2557 + 202PHE HA62281 5.019 6.240 17.112 -0.4686 2.1813 0.9501 + 202PHE CB62282 5.080 6.367 16.948 -1.0270 -0.8381 -0.4899 + 202PHE HB162283 5.071 6.475 16.973 -0.7330 -0.9097 -0.0741 + 202PHE HB262284 5.078 6.358 16.837 -1.1343 -1.3096 -0.4526 + 202PHE CG62285 5.217 6.321 17.005 1.0397 0.2570 -0.5777 + 202PHE CD162286 5.264 6.189 17.002 0.5390 0.3115 -0.2083 + 202PHE HD162287 5.216 6.107 16.951 0.4269 0.9781 -1.1977 + 202PHE CE162288 5.387 6.151 17.042 0.4838 -0.1047 0.4377 + 202PHE HE162289 5.429 6.052 17.031 0.8938 0.1144 -0.0262 + 202PHE CZ62290 5.475 6.245 17.101 0.2891 -0.3828 -0.4659 + 202PHE HZ62291 5.573 6.221 17.139 0.2251 -0.3072 -0.2515 + 202PHE CD262292 5.297 6.410 17.070 -0.1554 0.8202 -0.2917 + 202PHE HD262293 5.267 6.512 17.090 1.3417 0.8161 2.4410 + 202PHE CE262294 5.427 6.375 17.116 0.1941 -0.2386 0.3185 + 202PHE HE262295 5.488 6.452 17.161 0.4781 0.2137 -0.8143 + 202PHE C62296 4.858 6.377 17.066 0.1276 0.2386 0.7345 + 202PHE O62297 4.852 6.436 17.170 0.1768 0.1442 0.4648 + 203ALA N62298 4.758 6.398 16.979 -0.1370 0.1943 0.5303 + 203ALA HN62299 4.751 6.365 16.885 -2.7767 -0.6105 0.9270 + 203ALA CA62300 4.648 6.487 17.007 -0.3026 0.2735 -0.2516 + 203ALA HA62301 4.695 6.584 17.022 -1.0922 1.1804 -3.0037 + 203ALA CB62302 4.545 6.505 16.889 0.1744 0.8510 0.3826 + 203ALA HB162303 4.463 6.576 16.912 -0.8884 0.2248 -1.2578 + 203ALA HB262304 4.494 6.411 16.859 2.4378 -0.3772 0.1125 + 203ALA HB362305 4.593 6.537 16.794 1.2887 -0.7630 0.3581 + 203ALA C62306 4.567 6.441 17.130 -0.8087 0.0393 0.3148 + 203ALA O62307 4.546 6.517 17.221 -0.2538 0.0467 0.7958 + 204VAL N62308 4.532 6.312 17.126 0.0777 -0.5898 -0.3206 + 204VAL HN62309 4.562 6.253 17.051 -0.5820 -1.5457 0.1514 + 204VAL CA62310 4.473 6.247 17.240 -0.5618 -0.4927 0.1162 + 204VAL HA62311 4.394 6.310 17.279 -0.1750 1.9660 -2.7148 + 204VAL CB62312 4.428 6.105 17.209 -0.2534 -0.4116 1.2097 + 204VAL HB62313 4.510 6.033 17.192 -2.0600 -2.2354 -0.3369 + 204VAL CG162314 4.350 6.046 17.330 -0.1705 0.0759 -0.1862 + 204VAL HG1162315 4.310 5.947 17.299 -0.5526 -0.5521 2.1390 + 204VAL HG1262316 4.264 6.113 17.350 2.3013 3.7397 -0.9741 + 204VAL HG1362317 4.416 6.032 17.418 3.3853 1.4034 -2.4148 + 204VAL CG262318 4.333 6.114 17.085 -0.1488 -0.3250 -0.0549 + 204VAL HG2162319 4.391 6.138 16.993 -0.2457 2.3537 0.5113 + 204VAL HG2262320 4.259 6.195 17.101 0.7890 0.0775 2.8023 + 204VAL HG2362321 4.284 6.017 17.064 -1.9644 0.5624 -0.0619 + 204VAL C62322 4.572 6.250 17.355 0.2472 0.0663 0.2074 + 204VAL O62323 4.529 6.288 17.463 -0.1014 0.3229 0.3638 + 205PHE N62324 4.701 6.219 17.336 0.3577 -0.6147 -0.2891 + 205PHE HN62325 4.727 6.185 17.245 -0.4533 -0.6101 -0.5281 + 205PHE CA62326 4.803 6.216 17.440 0.1295 -0.0212 0.4748 + 205PHE HA62327 4.777 6.148 17.519 2.0950 1.4477 2.5358 + 205PHE CB62328 4.944 6.175 17.370 -0.0504 0.5018 0.2202 + 205PHE HB162329 4.961 6.252 17.292 2.0971 -1.4243 -1.3510 + 205PHE HB262330 4.931 6.078 17.317 0.5310 1.0074 -0.8534 + 205PHE CG62331 5.058 6.170 17.468 -0.0616 -0.0362 0.3602 + 205PHE CD162332 5.040 6.128 17.604 -0.1329 0.0449 0.5104 + 205PHE HD162333 4.941 6.106 17.641 -0.0136 2.9834 2.8938 + 205PHE CE162334 5.144 6.119 17.694 -0.6442 0.3483 -0.6514 + 205PHE HE162335 5.138 6.098 17.800 -2.4389 1.4791 -0.4880 + 205PHE CZ62336 5.273 6.155 17.652 0.0359 0.1224 -0.1576 + 205PHE HZ62337 5.356 6.128 17.716 2.4913 -2.4395 -4.0397 + 205PHE CD262338 5.188 6.207 17.430 -0.1465 0.1898 0.0722 + 205PHE HD262339 5.205 6.231 17.326 3.2070 2.1031 0.9063 + 205PHE CE262340 5.299 6.186 17.521 -0.2909 -1.0032 0.6978 + 205PHE HE262341 5.391 6.219 17.476 -0.8953 1.4317 1.0848 + 205PHE C62342 4.814 6.345 17.520 -0.4960 0.5811 0.8693 + 205PHE O62343 4.830 6.348 17.642 -0.4261 -0.4034 -0.2867 + 206MET N62344 4.815 6.467 17.452 -0.1463 0.1771 -0.2738 + 206MET HN62345 4.823 6.467 17.353 0.3444 -0.9915 -0.2518 + 206MET CA62346 4.824 6.601 17.509 -0.3463 -0.3495 0.5205 + 206MET HA62347 4.908 6.606 17.577 1.0199 0.4703 -1.1399 + 206MET CB62348 4.865 6.700 17.396 -0.1366 0.4513 -0.3859 + 206MET HB162349 4.848 6.804 17.432 2.1943 0.4939 0.7302 + 206MET HB262350 4.800 6.672 17.310 -0.5385 -0.8114 0.2943 + 206MET CG62351 5.016 6.688 17.357 0.2785 0.4665 0.1783 + 206MET HG162352 5.028 6.737 17.258 -0.7169 -2.0954 -1.3074 + 206MET HG262353 5.045 6.584 17.332 1.2479 1.2209 -2.0808 + 206MET SD62354 5.131 6.752 17.481 -0.0056 0.1756 -0.6951 + 206MET CE62355 5.193 6.583 17.523 0.6903 0.2187 0.0031 + 206MET HE162356 5.260 6.540 17.445 1.4773 1.0788 0.1966 + 206MET HE262357 5.108 6.511 17.529 -0.1032 0.8520 -2.2739 + 206MET HE362358 5.253 6.569 17.615 0.7535 -0.1169 -0.0867 + 206MET C62359 4.708 6.657 17.589 0.5073 0.1472 0.1112 + 206MET O62360 4.716 6.710 17.704 0.5208 0.6505 0.4050 + 207VAL N62361 4.587 6.634 17.534 0.6395 -0.1493 -0.5031 + 207VAL HN62362 4.576 6.598 17.442 2.1115 1.5594 -1.4018 + 207VAL CA62363 4.459 6.657 17.608 -0.7675 0.4715 -0.2637 + 207VAL HA62364 4.446 6.761 17.634 -0.7169 0.4514 -0.1556 + 207VAL CB62365 4.339 6.621 17.525 -0.5889 -0.4642 -0.2942 + 207VAL HB62366 4.346 6.516 17.489 -0.8319 -1.1724 1.6072 + 207VAL CG162367 4.201 6.633 17.587 0.0261 0.6111 0.1824 + 207VAL HG1162368 4.169 6.736 17.612 0.2963 0.5934 0.6216 + 207VAL HG1262369 4.192 6.581 17.685 -0.6061 -0.3858 -0.3847 + 207VAL HG1362370 4.117 6.603 17.521 0.0769 2.7941 -0.9325 + 207VAL CG262371 4.342 6.710 17.398 -0.5685 -0.2104 0.1205 + 207VAL HG2162372 4.446 6.726 17.362 -0.7417 -0.0426 -0.3142 + 207VAL HG2262373 4.284 6.804 17.408 0.7077 0.5112 1.0965 + 207VAL HG2362374 4.291 6.658 17.315 2.9460 -0.3831 -2.1789 + 207VAL C62375 4.455 6.579 17.738 -0.1766 -0.2176 0.9923 + 207VAL O62376 4.413 6.637 17.835 0.2364 0.5384 0.2569 + 208HSD N62377 4.493 6.452 17.744 0.1188 0.1503 -0.1529 + 208HSD HN62378 4.518 6.406 17.659 -1.3968 0.0907 -0.6087 + 208HSD CA62379 4.498 6.370 17.868 0.2196 -0.4493 0.2408 + 208HSD HA62380 4.400 6.375 17.913 0.4864 0.7738 0.7478 + 208HSD CB62381 4.543 6.220 17.836 -0.1007 0.4223 -0.2598 + 208HSD HB162382 4.594 6.183 17.928 -0.0517 2.4376 0.5808 + 208HSD HB262383 4.611 6.215 17.748 1.0172 1.3414 0.5229 + 208HSD ND162384 4.344 6.076 17.908 -0.3749 -0.6236 -0.0114 + 208HSD HD162385 4.348 6.097 18.006 2.0153 0.5336 -0.2892 + 208HSD CG62386 4.421 6.140 17.810 0.0275 0.2412 0.2206 + 208HSD CE162387 4.236 6.021 17.851 0.9352 -0.0222 -0.5348 + 208HSD HE162388 4.172 5.953 17.906 1.5365 0.5490 0.9204 + 208HSD NE262389 4.230 6.039 17.718 -0.0219 -0.1810 -0.3190 + 208HSD CD262390 4.347 6.111 17.689 -0.7949 -0.6313 -0.4035 + 208HSD HD262391 4.367 6.158 17.593 -0.1831 0.3051 0.1703 + 208HSD C62392 4.597 6.419 17.969 -0.8528 0.4318 0.0320 + 208HSD O62393 4.571 6.411 18.089 1.0938 0.1048 -0.1051 + 209LEU N62394 4.715 6.471 17.923 0.3158 0.1076 1.1201 + 209LEU HN62395 4.724 6.476 17.824 -1.0679 -1.5677 0.8647 + 209LEU CA62396 4.801 6.542 18.007 0.1352 0.1601 0.1042 + 209LEU HA62397 4.820 6.481 18.093 0.1111 0.4974 0.3520 + 209LEU CB62398 4.933 6.587 17.934 -0.2024 0.0322 0.6449 + 209LEU HB162399 4.979 6.657 18.007 -1.4475 0.1112 1.3743 + 209LEU HB262400 4.914 6.641 17.840 -1.2071 -0.3865 0.5986 + 209LEU CG62401 5.035 6.487 17.893 -0.0653 -0.2592 0.0229 + 209LEU HG62402 4.994 6.423 17.812 1.4132 -2.3758 0.8503 + 209LEU CD162403 5.160 6.565 17.849 -0.3022 -0.5203 -0.0153 + 209LEU HD1162404 5.238 6.492 17.818 1.5344 -0.2815 3.5795 + 209LEU HD1262405 5.195 6.607 17.945 0.2032 0.9859 -0.8147 + 209LEU HD1362406 5.143 6.649 17.777 -1.3326 -0.7874 -0.0989 + 209LEU CD262407 5.082 6.390 17.995 0.2440 0.0148 -0.6492 + 209LEU HD2162408 5.161 6.322 17.956 1.2033 -0.0186 1.2146 + 209LEU HD2262409 4.999 6.329 18.037 1.6687 -1.4039 0.2530 + 209LEU HD2362410 5.126 6.440 18.084 -2.1655 -0.5775 0.9516 + 209LEU C62411 4.741 6.666 18.063 0.5421 0.2341 0.0737 + 209LEU O62412 4.748 6.681 18.180 -0.0097 -0.5765 0.0993 + 210ALA N62413 4.663 6.754 17.991 0.5707 -0.0841 -0.2528 + 210ALA HN62414 4.657 6.743 17.892 -0.6868 -0.5880 -0.1452 + 210ALA CA62415 4.608 6.874 18.052 -0.9369 -0.1366 -0.4254 + 210ALA HA62416 4.685 6.909 18.118 -0.1850 1.4358 -2.0591 + 210ALA CB62417 4.586 6.972 17.939 0.1667 -0.1775 0.7453 + 210ALA HB162418 4.688 7.000 17.905 0.1051 0.0177 0.7228 + 210ALA HB262419 4.541 7.066 17.978 2.0932 0.3959 1.6946 + 210ALA HB362420 4.533 6.918 17.857 -0.0684 0.9224 0.1557 + 210ALA C62421 4.477 6.857 18.138 0.3567 0.0208 1.0913 + 210ALA O62422 4.447 6.939 18.220 -0.3521 -0.4969 0.0360 + 211THR N62423 4.394 6.753 18.104 0.5905 -0.2762 0.5474 + 211THR HN62424 4.426 6.690 18.034 0.0985 2.0102 -1.9122 + 211THR CA62425 4.249 6.754 18.150 -0.4119 -0.0728 0.2861 + 211THR HA62426 4.223 6.837 18.213 0.3046 1.0134 -0.8087 + 211THR CB62427 4.146 6.756 18.036 -0.0119 -0.2622 0.1968 + 211THR HB62428 4.038 6.753 18.061 -0.5198 0.8562 -1.6544 + 211THR OG162429 4.166 6.659 17.931 -0.3385 0.1181 0.2367 + 211THR HG162430 4.257 6.675 17.905 -0.8064 1.8908 -0.4654 + 211THR CG262431 4.153 6.897 17.961 -0.5862 0.8609 -0.4135 + 211THR HG2162432 4.136 6.982 18.030 0.4863 0.6718 0.0926 + 211THR HG2262433 4.074 6.895 17.882 -2.4283 -1.6327 1.3287 + 211THR HG2362434 4.256 6.911 17.922 0.5352 0.8443 2.3250 + 211THR C62435 4.210 6.633 18.235 0.3326 0.0758 0.3919 + 211THR O62436 4.092 6.627 18.276 -0.2833 0.5782 -0.6810 + 212ILE N62437 4.304 6.537 18.262 0.0172 0.1920 -1.1238 + 212ILE HN62438 4.397 6.539 18.226 0.7790 -0.7643 0.6829 + 212ILE CA62439 4.278 6.438 18.367 0.2518 -0.0211 0.8731 + 212ILE HA62440 4.186 6.391 18.336 -0.1818 0.1039 1.9432 + 212ILE CB62441 4.381 6.324 18.364 0.2845 -0.1634 -0.8366 + 212ILE HB62442 4.483 6.364 18.345 0.2593 0.5452 0.4449 + 212ILE CG262443 4.381 6.263 18.508 -0.1316 -0.1796 0.6742 + 212ILE HG2162444 4.455 6.180 18.500 1.3250 1.2391 -3.3959 + 212ILE HG2262445 4.280 6.216 18.518 -0.7881 0.6687 -1.3940 + 212ILE HG2362446 4.400 6.332 18.592 -2.0829 1.2410 0.0240 + 212ILE CG162447 4.347 6.221 18.259 0.3842 0.2071 -0.2644 + 212ILE HG1162448 4.309 6.266 18.165 -1.1867 0.7027 0.5680 + 212ILE HG1262449 4.262 6.159 18.297 0.6342 1.2058 2.1101 + 212ILE CD62450 4.460 6.121 18.228 -0.0329 -0.2927 0.1965 + 212ILE HD162451 4.548 6.172 18.184 -0.5326 0.1272 -0.3232 + 212ILE HD262452 4.421 6.034 18.172 -0.3765 -1.7994 2.6108 + 212ILE HD362453 4.493 6.071 18.322 -2.7037 -3.7939 -0.5200 + 212ILE C62454 4.241 6.500 18.496 0.5243 -0.4401 0.0910 + 212ILE O62455 4.140 6.454 18.557 -0.5457 0.0351 0.6068 + 213PRO N62456 4.299 6.608 18.547 -0.0989 0.0196 -0.1710 + 213PRO CD62457 4.439 6.645 18.509 0.1296 0.3069 -0.7472 + 213PRO HD162458 4.430 6.719 18.426 -0.7128 -1.4526 -2.2945 + 213PRO HD262459 4.506 6.568 18.465 -0.9161 0.4222 -2.6635 + 213PRO CA62460 4.261 6.664 18.680 0.3177 0.1391 0.4355 + 213PRO HA62461 4.265 6.578 18.747 1.5355 -0.1934 -0.0404 + 213PRO CB62462 4.383 6.761 18.715 0.8468 0.1271 0.7071 + 213PRO HB162463 4.406 6.779 18.822 -1.5421 1.2205 1.1110 + 213PRO HB262464 4.372 6.858 18.662 0.8372 1.0198 2.2937 + 213PRO CG62465 4.497 6.689 18.650 0.0836 -0.1854 0.3084 + 213PRO HG162466 4.589 6.750 18.643 -1.3130 2.0787 0.6822 + 213PRO HG262467 4.517 6.596 18.706 0.7892 -0.2013 0.0398 + 213PRO C62468 4.126 6.739 18.691 -0.9457 0.9260 -0.2260 + 213PRO O62469 4.097 6.795 18.793 -0.1445 -0.0807 -0.9826 + 214ILE N62470 4.052 6.747 18.579 -0.1246 0.3984 0.4158 + 214ILE HN62471 4.085 6.709 18.493 -1.2132 2.2754 -0.8997 + 214ILE CA62472 3.933 6.829 18.576 0.6706 0.3611 0.1704 + 214ILE HA62473 3.920 6.868 18.676 0.2218 0.7152 -0.0228 + 214ILE CB62474 3.924 6.942 18.465 -0.4262 0.4784 0.2377 + 214ILE HB62475 3.937 6.894 18.365 -0.6006 1.1561 -0.1154 + 214ILE CG262476 3.785 7.021 18.482 1.0919 -0.0382 0.7297 + 214ILE HG2162477 3.704 6.950 18.456 0.0807 1.2433 0.2396 + 214ILE HG2262478 3.776 7.106 18.411 1.2354 -1.1771 -0.6980 + 214ILE HG2362479 3.771 7.052 18.588 -0.9754 0.4156 0.3670 + 214ILE CG162480 4.035 7.046 18.479 0.0236 -0.8095 0.6531 + 214ILE HG1162481 4.113 6.999 18.543 -0.9424 -0.4456 2.1476 + 214ILE HG1262482 3.990 7.130 18.536 0.0675 0.2778 -0.8717 + 214ILE CD62483 4.083 7.112 18.346 -0.1040 0.5804 -0.5569 + 214ILE HD162484 4.004 7.167 18.291 -1.2858 0.9719 1.4392 + 214ILE HD262485 4.135 7.036 18.284 0.4436 -1.0018 1.7235 + 214ILE HD362486 4.160 7.190 18.365 0.9064 -0.3067 -0.9101 + 214ILE C62487 3.810 6.730 18.557 -0.5314 0.3103 0.6926 + 214ILE O62488 3.734 6.721 18.653 -0.2067 0.3175 0.4271 + 215THR N62489 3.802 6.662 18.446 0.3276 -0.6575 0.1907 + 215THR HN62490 3.868 6.673 18.371 1.4011 0.2317 1.2279 + 215THR CA62491 3.701 6.561 18.404 0.4863 -0.8506 0.5841 + 215THR HA62492 3.620 6.564 18.474 1.1796 -0.4727 1.3852 + 215THR CB62493 3.661 6.603 18.259 -0.4012 -0.1957 -0.3036 + 215THR HB62494 3.581 6.540 18.213 0.4551 -0.3861 -1.5949 + 215THR OG162495 3.776 6.616 18.178 0.2787 0.3134 0.9184 + 215THR HG162496 3.746 6.623 18.087 0.8855 -1.1774 0.5775 + 215THR CG262497 3.592 6.748 18.269 0.7490 0.0032 0.1755 + 215THR HG2162498 3.512 6.741 18.346 1.1298 -1.6389 0.4656 + 215THR HG2262499 3.544 6.764 18.171 -1.2183 1.1291 1.2487 + 215THR HG2362500 3.669 6.822 18.300 0.1947 0.1979 1.1291 + 215THR C62501 3.734 6.413 18.403 -0.0671 0.1449 1.2534 + 215THR O62502 3.652 6.324 18.384 0.2247 0.1403 0.0383 + 216GLY N62503 3.862 6.386 18.421 0.1634 0.8870 0.2379 + 216GLY HN62504 3.921 6.466 18.432 1.1295 0.4823 -1.6172 + 216GLY CA62505 3.927 6.252 18.404 -0.4282 -0.2004 -0.6640 + 216GLY HA162506 3.852 6.175 18.415 0.3882 -0.9292 -0.1019 + 216GLY HA262507 4.018 6.244 18.461 -1.4414 -0.1399 1.0140 + 216GLY C62508 3.965 6.234 18.263 -0.4962 -1.0428 -0.5126 + 216GLY O62509 4.032 6.137 18.225 -0.0457 0.1466 0.3287 + 217THR N62510 3.923 6.329 18.179 0.1680 -0.0522 -0.2119 + 217THR HN62511 3.866 6.400 18.219 -0.2769 0.2571 -1.3519 + 217THR CA62512 3.929 6.335 18.035 -0.0358 -0.0466 -0.1902 + 217THR HA62513 3.903 6.438 18.013 0.9852 1.0311 3.1137 + 217THR CB62514 4.059 6.315 17.964 0.6246 0.9880 0.3419 + 217THR HB62515 4.103 6.220 17.999 1.8444 2.5287 3.4130 + 217THR OG162516 4.155 6.409 17.995 0.4789 -0.2756 -0.4072 + 217THR HG162517 4.138 6.495 17.956 0.3858 -0.0962 0.0210 + 217THR CG262518 4.041 6.314 17.812 -0.5064 0.0191 0.5362 + 217THR HG2162519 3.964 6.242 17.777 1.6255 -2.0303 -0.2006 + 217THR HG2262520 4.136 6.287 17.761 0.8428 1.2843 2.2393 + 217THR HG2362521 4.029 6.416 17.768 -1.8906 -0.4589 -0.2652 + 217THR C62522 3.827 6.255 17.981 0.4964 0.2853 -0.6236 + 217THR O62523 3.828 6.130 17.993 -0.2039 0.2465 0.4240 + 218GLY N62524 3.722 6.312 17.909 1.3707 -0.0844 -0.1887 + 218GLY HN62525 3.713 6.410 17.924 0.3567 -0.2333 0.2608 + 218GLY CA62526 3.635 6.234 17.820 0.5249 -0.1047 -0.3634 + 218GLY HA162527 3.542 6.288 17.809 -0.7193 -2.4670 -2.2736 + 218GLY HA262528 3.617 6.135 17.860 0.2265 0.0374 -0.1402 + 218GLY C62529 3.686 6.226 17.681 -0.8563 0.1724 -0.3713 + 218GLY O62530 3.755 6.128 17.647 0.1424 -0.7959 -0.5722 + 219ILE N62531 3.636 6.317 17.599 0.1643 -0.0334 0.6496 + 219ILE HN62532 3.595 6.400 17.636 -0.5543 -0.3881 0.6605 + 219ILE CA62533 3.660 6.329 17.452 -0.2553 0.2123 -0.8643 + 219ILE HA62534 3.586 6.404 17.427 0.8405 1.2122 -1.1634 + 219ILE CB62535 3.799 6.388 17.425 0.1611 0.0206 -0.2734 + 219ILE HB62536 3.786 6.433 17.324 0.9882 1.4402 0.2170 + 219ILE CG262537 3.822 6.507 17.521 -0.2545 -0.2878 0.6833 + 219ILE HG2162538 3.919 6.551 17.490 0.0271 0.3735 2.3910 + 219ILE HG2262539 3.850 6.474 17.623 0.6345 0.4489 0.6981 + 219ILE HG2362540 3.743 6.585 17.515 1.8641 1.9340 -0.3940 + 219ILE CG162541 3.920 6.286 17.427 0.1696 0.5956 0.4348 + 219ILE HG1162542 3.883 6.189 17.386 2.9337 0.5030 -2.1798 + 219ILE HG1262543 3.937 6.267 17.535 1.1099 -2.0728 -0.1137 + 219ILE CD62544 4.035 6.343 17.352 0.2434 -0.4139 0.6926 + 219ILE HD162545 4.120 6.272 17.342 1.8923 1.7590 -2.1756 + 219ILE HD262546 4.068 6.437 17.401 1.6620 -1.0306 0.9742 + 219ILE HD362547 4.012 6.373 17.248 0.8704 -0.4737 0.5286 + 219ILE C62548 3.617 6.215 17.359 -0.5265 -0.3127 0.1906 + 219ILE O62549 3.594 6.232 17.238 -0.1117 -0.0802 0.2919 + 220ASN N62550 3.587 6.095 17.412 -0.5523 -0.7577 -0.7210 + 220ASN HN62551 3.606 6.083 17.509 0.2018 2.6371 -0.3323 + 220ASN CA62552 3.518 5.982 17.354 0.0780 -0.7315 0.5694 + 220ASN HA62553 3.481 6.011 17.256 -0.2019 2.5141 1.5473 + 220ASN CB62554 3.619 5.862 17.346 -1.4347 -0.3687 0.4084 + 220ASN HB162555 3.652 5.825 17.445 -1.0809 -2.3521 -0.4019 + 220ASN HB262556 3.709 5.904 17.296 -1.0128 -2.3446 -0.6161 + 220ASN CG62557 3.569 5.747 17.268 0.1767 0.5629 0.4387 + 220ASN OD162558 3.446 5.725 17.272 -0.2239 0.0562 0.5061 + 220ASN ND262559 3.655 5.676 17.198 0.2200 -0.3976 0.1300 + 220ASN HD2162560 3.622 5.588 17.165 -0.6631 0.0454 -0.1851 + 220ASN HD2262561 3.748 5.712 17.192 0.4185 -0.6953 1.1440 + 220ASN C62562 3.396 5.948 17.430 -0.3648 -0.2973 0.2423 + 220ASN O62563 3.414 5.881 17.534 0.6600 -1.0825 0.3164 + 221PRO N62564 3.275 5.975 17.379 0.5076 0.0782 0.1896 + 221PRO CD62565 3.259 6.096 17.284 -0.2279 -0.3148 -0.0463 + 221PRO HD162566 3.266 6.053 17.181 -1.3031 -2.7181 0.7980 + 221PRO HD262567 3.337 6.175 17.289 0.8419 -1.3234 -0.3172 + 221PRO CA62568 3.156 5.964 17.463 -0.2041 0.5770 -0.6889 + 221PRO HA62569 3.164 6.016 17.557 -0.8870 0.5292 -0.6004 + 221PRO CB62570 3.043 6.025 17.393 -0.6793 0.3800 -0.8552 + 221PRO HB162571 2.970 6.075 17.460 1.5117 2.5505 0.0700 + 221PRO HB262572 2.987 5.955 17.328 0.6771 -0.9927 -0.6002 + 221PRO CG62573 3.117 6.141 17.321 -0.0473 0.4738 0.1146 + 221PRO HG162574 3.061 6.177 17.231 0.9599 -0.0394 -0.7409 + 221PRO HG262575 3.111 6.223 17.395 -0.8772 0.1733 0.3921 + 221PRO C62576 3.116 5.825 17.498 -0.3028 0.1182 -0.3868 + 221PRO O62577 3.056 5.801 17.599 0.1044 0.7641 0.4435 + 222ALA N62578 3.167 5.729 17.412 0.3242 -0.6606 0.2046 + 222ALA HN62579 3.239 5.760 17.350 0.4595 -0.4422 0.4649 + 222ALA CA62580 3.144 5.589 17.437 -0.0240 0.2854 0.0678 + 222ALA HA62581 3.045 5.571 17.477 1.3453 -0.0577 3.7265 + 222ALA CB62582 3.165 5.525 17.303 -0.2923 -0.4501 -0.1272 + 222ALA HB162583 3.076 5.552 17.242 -2.0405 -2.5419 1.3260 + 222ALA HB262584 3.186 5.416 17.292 -2.5267 -1.2488 2.4174 + 222ALA HB362585 3.257 5.565 17.254 0.2913 -1.0701 0.4340 + 222ALA C62586 3.238 5.535 17.545 -0.2270 0.8497 0.0657 + 222ALA O62587 3.209 5.439 17.620 0.0827 -0.1332 0.3873 + 223ARG N62588 3.356 5.599 17.573 -0.2536 0.0129 0.3611 + 223ARG HN62589 3.378 5.678 17.516 -0.1941 -0.4156 -0.2183 + 223ARG CA62590 3.451 5.563 17.681 0.1152 -0.4035 -0.6631 + 223ARG HA62591 3.465 5.456 17.673 0.0757 -0.4442 -0.2530 + 223ARG CB62592 3.596 5.631 17.668 -0.3614 0.2990 -0.4389 + 223ARG HB162593 3.587 5.714 17.595 0.4013 -0.1088 -1.0110 + 223ARG HB262594 3.654 5.554 17.613 1.2707 0.6818 0.6923 + 223ARG CG62595 3.676 5.673 17.794 1.1662 -0.9595 -0.1549 + 223ARG HG162596 3.780 5.683 17.756 0.5304 3.6873 -1.3229 + 223ARG HG262597 3.685 5.598 17.876 2.6233 0.7063 1.3123 + 223ARG CD62598 3.643 5.814 17.841 -0.4156 -0.0942 -0.1414 + 223ARG HD162599 3.546 5.816 17.896 -0.2735 0.9012 0.0869 + 223ARG HD262600 3.634 5.884 17.755 -2.0661 -0.5864 -0.4212 + 223ARG NE62601 3.752 5.850 17.934 0.0147 0.3717 -0.0211 + 223ARG HE62602 3.803 5.930 17.903 -0.8076 0.3618 -1.4892 + 223ARG CZ62603 3.752 5.817 18.063 -0.3302 0.5215 0.6387 + 223ARG NH162604 3.679 5.728 18.122 0.4873 0.0207 0.4649 + 223ARG HH1162605 3.618 5.669 18.070 -1.6669 0.4935 2.3152 + 223ARG HH1262606 3.699 5.712 18.219 -0.9129 0.3584 0.8317 + 223ARG NH262607 3.829 5.884 18.142 -0.2285 1.1807 0.4736 + 223ARG HH2162608 3.885 5.949 18.090 1.6884 -1.2096 -0.6742 + 223ARG HH2262609 3.843 5.854 18.236 2.4035 -2.2510 -0.8012 + 223ARG C62610 3.395 5.578 17.821 -0.2823 -1.0665 -0.5580 + 223ARG O62611 3.411 5.492 17.908 0.4025 0.0157 -0.0762 + 224SER N62612 3.326 5.696 17.838 0.1605 0.3009 -0.0997 + 224SER HN62613 3.324 5.762 17.764 0.4647 0.5888 0.1495 + 224SER CA62614 3.264 5.754 17.957 0.0398 1.2549 -0.2102 + 224SER HA62615 3.325 5.723 18.041 -0.7679 -1.6029 -0.5782 + 224SER CB62616 3.227 5.899 17.953 -0.7623 -0.2773 0.4311 + 224SER HB162617 3.231 5.938 18.057 -0.2140 0.5008 0.1365 + 224SER HB262618 3.129 5.919 17.905 0.1901 -1.0148 -2.0053 + 224SER OG62619 3.329 5.976 17.887 -0.1224 -0.4249 0.1236 + 224SER HG162620 3.393 5.986 17.958 -1.1836 -1.0658 1.2148 + 224SER C62621 3.134 5.674 17.984 -0.9553 -0.1980 -0.2056 + 224SER O62622 3.100 5.640 18.096 0.4712 -0.2599 -0.3998 + 225PHE N62623 3.066 5.640 17.875 -0.1027 -0.0755 -0.3569 + 225PHE HN62624 3.089 5.688 17.790 -0.0616 1.5370 0.5369 + 225PHE CA62625 2.952 5.546 17.884 -0.1864 0.2289 0.5085 + 225PHE HA62626 2.902 5.574 17.976 -0.8981 0.2439 0.1275 + 225PHE CB62627 2.859 5.579 17.758 -0.1884 0.5318 0.1374 + 225PHE HB162628 2.926 5.564 17.671 -2.2063 -0.8027 -1.2688 + 225PHE HB262629 2.837 5.687 17.771 0.4230 0.5811 0.8430 + 225PHE CG62630 2.736 5.494 17.749 0.0744 -0.0135 -0.8861 + 225PHE CD162631 2.642 5.503 17.857 0.2027 0.4419 -0.4931 + 225PHE HD162632 2.679 5.572 17.932 2.8782 -0.1531 -1.1313 + 225PHE CE162633 2.527 5.428 17.857 0.1132 -0.7963 -0.1162 + 225PHE HE162634 2.471 5.435 17.950 -0.4015 -0.0536 -0.4716 + 225PHE CZ62635 2.490 5.348 17.757 -0.7263 -0.1701 0.5329 + 225PHE HZ62636 2.403 5.284 17.756 -2.2847 1.8249 1.3832 + 225PHE CD262637 2.701 5.408 17.641 0.2594 -0.2446 -0.7436 + 225PHE HD262638 2.775 5.388 17.565 -0.6290 -1.6739 -1.2736 + 225PHE CE262639 2.576 5.336 17.642 -0.7102 -0.3144 -0.6767 + 225PHE HE262640 2.550 5.262 17.568 1.3171 -1.0241 -0.7495 + 225PHE C62641 2.980 5.395 17.904 0.1411 0.1133 0.6627 + 225PHE O62642 2.917 5.339 17.995 0.0701 0.1263 0.0798 + 226GLY N62643 3.078 5.329 17.832 0.2355 -0.1940 -0.5369 + 226GLY HN62644 3.131 5.378 17.763 2.2125 1.3054 1.8672 + 226GLY CA62645 3.139 5.206 17.877 -0.2918 -0.6077 0.0341 + 226GLY HA162646 3.229 5.207 17.819 -0.9622 0.0399 -1.0266 + 226GLY HA262647 3.070 5.125 17.859 0.7911 -1.6003 0.2456 + 226GLY C62648 3.178 5.199 18.020 0.4765 -0.4660 0.6718 + 226GLY O62649 3.134 5.110 18.090 0.6338 0.8065 0.1722 + 227ALA N62650 3.258 5.299 18.069 0.0446 -0.7380 -0.7835 + 227ALA HN62651 3.285 5.374 18.009 -1.8800 -1.1319 -2.2401 + 227ALA CA62652 3.291 5.284 18.208 -0.2118 -0.6415 0.8309 + 227ALA HA62653 3.349 5.192 18.215 2.9722 0.9099 -2.1595 + 227ALA CB62654 3.380 5.405 18.228 -0.4328 0.3276 -0.9965 + 227ALA HB162655 3.420 5.410 18.331 0.1192 -1.8655 -1.0409 + 227ALA HB262656 3.322 5.500 18.223 1.1275 1.3662 -0.2134 + 227ALA HB362657 3.465 5.397 18.156 -0.2084 -0.1905 -0.6789 + 227ALA C62658 3.176 5.281 18.299 -0.2114 -0.2341 0.1932 + 227ALA O62659 3.175 5.199 18.389 -0.3425 -0.4115 0.2963 + 228ALA N62660 3.086 5.381 18.281 0.0148 -0.2643 -0.9022 + 228ALA HN62661 3.088 5.446 18.205 -0.0143 -0.5373 -1.1349 + 228ALA CA62662 2.966 5.393 18.366 0.3100 0.6661 0.0929 + 228ALA HA62663 3.006 5.415 18.464 1.3563 -0.4262 -0.0698 + 228ALA CB62664 2.884 5.518 18.323 0.3756 0.1425 -0.0991 + 228ALA HB162665 2.838 5.494 18.225 -2.8081 -3.6183 2.0287 + 228ALA HB262666 2.941 5.613 18.324 0.5821 0.0382 2.2908 + 228ALA HB362667 2.797 5.538 18.390 1.6299 1.0578 1.3198 + 228ALA C62668 2.863 5.277 18.372 0.0008 -0.3353 -0.2825 + 228ALA O62669 2.819 5.237 18.482 -0.6712 -0.4154 -0.0488 + 229VAL N62670 2.824 5.222 18.253 -0.5931 0.1564 0.3190 + 229VAL HN62671 2.849 5.270 18.169 0.5592 -0.6133 0.1962 + 229VAL CA62672 2.747 5.099 18.239 -0.1526 1.2128 0.0164 + 229VAL HA62673 2.650 5.126 18.278 0.4570 1.5105 1.3793 + 229VAL CB62674 2.737 5.055 18.087 -0.2742 0.2201 0.4955 + 229VAL HB62675 2.834 5.075 18.037 0.6648 -3.1455 0.7671 + 229VAL CG162676 2.698 4.905 18.060 0.0291 -0.4093 -0.8033 + 229VAL HG1162677 2.776 4.837 18.100 -0.5237 -0.4816 0.1733 + 229VAL HG1262678 2.680 4.880 17.953 -1.8587 0.1268 -0.6461 + 229VAL HG1362679 2.607 4.880 18.117 0.4692 -0.4899 -0.1279 + 229VAL CG262680 2.634 5.147 18.023 0.4894 -0.0234 0.1796 + 229VAL HG2162681 2.537 5.134 18.075 2.2010 -2.3846 3.1362 + 229VAL HG2262682 2.619 5.129 17.915 3.8407 0.6018 -0.5035 + 229VAL HG2362683 2.670 5.252 18.024 -2.3514 1.0589 -1.2849 + 229VAL C62684 2.817 4.978 18.321 -0.3562 -0.1668 -0.1631 + 229VAL O62685 2.751 4.916 18.407 -0.3244 0.7407 -0.0903 + 230ILE N62686 2.949 4.945 18.297 -0.2511 0.3123 -0.6686 + 230ILE HN62687 2.999 4.988 18.223 0.5050 1.2359 0.3468 + 230ILE CA62688 3.018 4.845 18.380 0.0555 0.5324 0.3215 + 230ILE HA62689 2.958 4.755 18.371 -1.1303 1.3456 -0.1776 + 230ILE CB62690 3.151 4.802 18.311 0.0634 0.2083 0.0562 + 230ILE HB62691 3.220 4.888 18.303 1.9589 -1.2790 -0.2701 + 230ILE CG262692 3.218 4.690 18.392 -0.4055 -0.4325 -0.0545 + 230ILE HG2162693 3.310 4.659 18.337 1.6003 1.0406 2.2414 + 230ILE HG2262694 3.155 4.598 18.394 3.3140 -3.2221 0.3330 + 230ILE HG2362695 3.253 4.729 18.490 2.8982 -0.9173 -0.8954 + 230ILE CG162696 3.131 4.758 18.163 -0.3808 0.2019 -0.5631 + 230ILE HG1162697 3.224 4.725 18.112 -1.2671 0.0904 -2.1691 + 230ILE HG1262698 3.091 4.846 18.107 -1.3439 0.3066 0.2705 + 230ILE CD62699 3.022 4.653 18.149 -0.5366 0.1734 0.1371 + 230ILE HD162700 3.044 4.558 18.203 -0.9183 -0.4633 -0.8166 + 230ILE HD262701 3.021 4.615 18.045 -0.5020 1.2046 -0.2519 + 230ILE HD362702 2.919 4.682 18.177 -0.3260 2.2418 -1.0837 + 230ILE C62703 3.040 4.864 18.531 -0.3927 -0.4061 0.2016 + 230ILE O62704 3.014 4.772 18.609 -0.0961 -0.2628 0.0942 + 231ILE N62705 3.077 4.981 18.583 -0.6828 0.1213 -0.1693 + 231ILE HN62706 3.111 5.052 18.521 1.8060 -0.6666 0.1591 + 231ILE CA62707 3.083 5.003 18.723 -0.5711 0.0262 -0.5323 + 231ILE HA62708 3.114 4.910 18.769 1.9376 0.4135 -1.2997 + 231ILE CB62709 3.186 5.122 18.761 0.0198 0.4802 0.7440 + 231ILE HB62710 3.283 5.113 18.708 -1.0079 1.6275 -1.4948 + 231ILE CG262711 3.123 5.253 18.717 0.5986 -0.4023 0.0639 + 231ILE HG2162712 3.052 5.290 18.794 -1.5511 -0.4850 -1.7829 + 231ILE HG2262713 3.072 5.241 18.619 -0.1685 0.2130 0.3797 + 231ILE HG2362714 3.204 5.327 18.696 0.6506 -0.9975 -2.0884 + 231ILE CG162715 3.214 5.124 18.909 0.3672 -0.2621 0.3559 + 231ILE HG1162716 3.121 5.104 18.966 1.2815 0.6409 2.2504 + 231ILE HG1262717 3.252 5.221 18.947 0.7717 1.0328 -3.0401 + 231ILE CD62718 3.312 5.006 18.952 -0.0216 -0.3547 -0.0329 + 231ILE HD162719 3.267 4.905 18.942 1.9785 -1.1111 -2.8631 + 231ILE HD262720 3.333 5.032 19.058 1.3825 0.5538 -0.5052 + 231ILE HD362721 3.405 5.016 18.891 -1.7170 0.1308 -2.7442 + 231ILE C62722 2.940 5.027 18.776 0.2722 -0.4550 -0.1089 + 231ILE O62723 2.916 4.991 18.894 0.0793 0.1427 -0.3033 + 232ASN N62724 2.843 5.073 18.690 0.3058 0.0509 -0.0467 + 232ASN HN62725 2.853 5.073 18.591 -0.0360 -1.0136 -0.0963 + 232ASN CA62726 2.707 5.102 18.739 0.5457 0.6149 0.5367 + 232ASN HA62727 2.671 5.175 18.669 1.2157 -0.2094 -0.6916 + 232ASN CB62728 2.612 4.984 18.738 0.1191 -0.5450 0.5071 + 232ASN HB162729 2.626 4.915 18.824 0.5872 1.0652 1.7771 + 232ASN HB262730 2.626 4.916 18.652 2.3612 0.5743 -0.1035 + 232ASN CG62731 2.470 5.033 18.738 0.3251 -0.1323 0.1051 + 232ASN OD162732 2.422 5.145 18.723 0.6131 -0.4020 0.3455 + 232ASN ND262733 2.386 4.939 18.782 0.1408 1.1854 0.0927 + 232ASN HD2162734 2.289 4.960 18.795 -0.2071 -0.8169 1.2050 + 232ASN HD2262735 2.421 4.854 18.822 -2.5005 -0.8886 -1.6359 + 232ASN C62736 2.705 5.174 18.881 0.3000 -0.3477 -0.2110 + 232ASN O62737 2.678 5.111 18.983 -0.1888 0.7815 0.5743 + 233ASP N62738 2.742 5.305 18.888 0.2349 0.1420 -0.3789 + 233ASP HN62739 2.752 5.362 18.807 0.9027 1.1645 0.3955 + 233ASP CA62740 2.752 5.367 19.019 -0.1387 0.0297 -0.6894 + 233ASP HA62741 2.680 5.326 19.088 0.4043 -0.3552 -0.3462 + 233ASP CB62742 2.891 5.351 19.080 1.3513 -0.0722 0.3122 + 233ASP HB162743 2.969 5.415 19.035 2.2957 -2.0516 -1.0254 + 233ASP HB262744 2.920 5.244 19.067 2.8376 0.4104 -0.5000 + 233ASP CG62745 2.885 5.374 19.227 0.1835 -0.1310 -1.3542 + 233ASP OD162746 2.991 5.406 19.282 -0.3976 0.2272 -0.4521 + 233ASP OD262747 2.778 5.352 19.293 -0.3126 0.2065 -0.4163 + 233ASP C62748 2.714 5.513 19.004 1.0569 -0.6463 0.2856 + 233ASP O62749 2.722 5.574 18.899 0.3278 -0.4817 0.4814 + 234LYS N62750 2.650 5.568 19.112 0.1431 -0.3861 0.4876 + 234LYS HN62751 2.632 5.520 19.197 -0.4127 0.9469 1.1508 + 234LYS CA62752 2.588 5.702 19.110 -0.0860 -0.1482 -0.4849 + 234LYS HA62753 2.512 5.689 19.035 -0.9558 0.4106 0.2912 + 234LYS CB62754 2.519 5.732 19.239 0.3929 -0.0785 0.4134 + 234LYS HB162755 2.590 5.718 19.323 1.7283 -0.0669 -0.6803 + 234LYS HB262756 2.434 5.660 19.247 0.2821 0.0270 0.1650 + 234LYS CG62757 2.449 5.866 19.256 -0.2793 -0.0869 0.0836 + 234LYS HG162758 2.403 5.905 19.163 1.1728 2.2594 0.2679 + 234LYS HG262759 2.520 5.946 19.286 1.0412 -0.6996 -1.2677 + 234LYS CD62760 2.334 5.856 19.363 0.1928 0.2279 0.0817 + 234LYS HD162761 2.364 5.847 19.469 -2.9359 -0.6160 1.0017 + 234LYS HD262762 2.281 5.761 19.343 -0.1375 0.3376 0.4353 + 234LYS CE62763 2.235 5.978 19.357 -0.4201 0.4047 -0.1819 + 234LYS HE162764 2.177 5.968 19.451 -0.2679 0.1066 -0.1162 + 234LYS HE262765 2.163 5.980 19.273 -0.8604 0.2430 0.1913 + 234LYS NZ62766 2.308 6.107 19.361 0.0348 -0.1888 -0.3541 + 234LYS HZ162767 2.382 6.103 19.434 -0.6106 -0.2435 0.3121 + 234LYS HZ262768 2.252 6.193 19.378 0.8596 0.7115 -1.9807 + 234LYS HZ362769 2.351 6.120 19.268 -1.7828 -2.8764 -1.7118 + 234LYS C62770 2.664 5.823 19.074 0.1808 -0.0178 0.6370 + 234LYS O62771 2.614 5.897 18.988 0.7333 0.0932 0.5531 + 235LYS N62772 2.779 5.857 19.127 -0.2369 0.0452 0.5407 + 235LYS HN62773 2.821 5.800 19.197 -1.7625 -0.6182 0.9722 + 235LYS CA62774 2.849 5.976 19.082 0.6002 0.0747 -0.5399 + 235LYS HA62775 2.783 6.059 19.100 -0.8156 -1.1398 0.1288 + 235LYS CB62776 2.960 6.007 19.186 0.0564 0.5254 0.0570 + 235LYS HB162777 3.015 5.911 19.195 -0.5750 0.1788 0.3775 + 235LYS HB262778 2.909 6.013 19.285 -1.1950 0.8001 -0.5812 + 235LYS CG62779 3.062 6.112 19.149 -0.5035 -1.1249 0.2672 + 235LYS HG162780 3.118 6.087 19.056 1.2017 -2.8016 1.6632 + 235LYS HG262781 3.140 6.106 19.227 -2.2021 -2.4094 1.9660 + 235LYS CD62782 3.001 6.253 19.135 0.0070 -0.2825 -0.1678 + 235LYS HD162783 2.920 6.266 19.210 1.2692 0.9870 1.0262 + 235LYS HD262784 2.957 6.262 19.033 -1.2897 0.9153 0.4599 + 235LYS CE62785 3.100 6.364 19.158 -0.0698 0.0941 -0.5352 + 235LYS HE162786 3.194 6.358 19.100 0.7901 1.7700 0.5972 + 235LYS HE262787 3.111 6.360 19.269 -1.6395 -1.3066 -0.3854 + 235LYS NZ62788 3.034 6.486 19.124 -0.6018 -0.1018 0.0128 + 235LYS HZ162789 3.084 6.571 19.155 0.2905 -0.4163 -0.5133 + 235LYS HZ262790 2.932 6.487 19.146 -0.5117 -0.3841 0.4426 + 235LYS HZ362791 3.034 6.491 19.020 -0.1877 -2.9501 -0.2227 + 235LYS C62792 2.884 5.993 18.933 0.6144 0.1634 -0.1145 + 235LYS O62793 2.858 6.091 18.860 0.2536 -0.1485 0.5658 + 236ALA N62794 2.928 5.886 18.870 0.1443 -0.4581 -0.6487 + 236ALA HN62795 2.964 5.808 18.920 2.2239 -0.1494 -1.5468 + 236ALA CA62796 2.947 5.869 18.726 0.8371 -0.1797 0.1482 + 236ALA HA62797 3.003 5.954 18.690 -1.0732 1.7678 1.5123 + 236ALA CB62798 3.022 5.735 18.701 -0.6388 0.6451 -0.2561 + 236ALA HB162799 3.122 5.729 18.750 -0.5600 -1.0544 -0.5439 + 236ALA HB262800 3.047 5.712 18.595 0.9513 1.1140 -0.0125 + 236ALA HB362801 2.956 5.649 18.728 2.5783 -2.2621 -0.8326 + 236ALA C62802 2.812 5.869 18.647 -0.2385 0.1459 -0.0405 + 236ALA O62803 2.823 5.878 18.528 -0.3662 0.5088 0.5062 + 237TRP N62804 2.690 5.863 18.708 -0.0661 0.5429 0.4593 + 237TRP HN62805 2.697 5.835 18.804 0.8766 -1.1952 -0.0667 + 237TRP CA62806 2.564 5.892 18.640 1.1360 -0.3307 -0.0792 + 237TRP HA62807 2.579 5.870 18.536 3.3921 0.8299 -0.0418 + 237TRP CB62808 2.444 5.796 18.684 0.2203 -0.8515 0.7190 + 237TRP HB162809 2.353 5.827 18.628 0.3669 -0.3749 0.7389 + 237TRP HB262810 2.424 5.810 18.792 3.3035 0.0836 1.2615 + 237TRP CG62811 2.464 5.651 18.657 -0.4660 0.0730 -0.3896 + 237TRP CD162812 2.463 5.552 18.746 0.6496 0.9285 0.3360 + 237TRP HD162813 2.453 5.567 18.853 -1.1191 0.0185 0.3295 + 237TRP NE162814 2.474 5.431 18.683 -0.0466 -0.1608 0.5499 + 237TRP HE162815 2.453 5.341 18.713 -0.5122 0.1201 1.1104 + 237TRP CE262816 2.497 5.450 18.557 0.1774 0.4074 -0.3775 + 237TRP CD262817 2.498 5.590 18.529 0.2688 0.2515 0.1608 + 237TRP CE362818 2.520 5.638 18.400 -0.7234 0.6170 -0.4287 + 237TRP HE362819 2.528 5.740 18.364 -0.9827 0.1798 -1.7636 + 237TRP CZ362820 2.533 5.550 18.296 0.0668 0.0029 0.9768 + 237TRP HZ362821 2.558 5.584 18.197 0.9568 -1.0315 0.8230 + 237TRP CZ262822 2.516 5.356 18.453 0.3629 0.2609 -0.4050 + 237TRP HZ262823 2.521 5.251 18.474 0.3950 0.0220 -1.5339 + 237TRP CH262824 2.528 5.410 18.322 0.3768 0.1676 -0.3704 + 237TRP HH262825 2.551 5.339 18.244 1.5918 0.0215 0.1115 + 237TRP C62826 2.514 6.034 18.660 0.0576 0.0914 -0.2139 + 237TRP O62827 2.462 6.100 18.567 -0.6707 -0.0970 -0.0141 + 238ASP N62828 2.543 6.083 18.778 0.3499 0.4873 0.1324 + 238ASP HN62829 2.582 6.027 18.850 1.5637 -0.1460 -0.9875 + 238ASP CA62830 2.523 6.222 18.818 0.1816 -0.2558 0.0686 + 238ASP HA62831 2.419 6.246 18.805 0.4818 0.1702 -1.8185 + 238ASP CB62832 2.574 6.239 18.963 0.3292 -0.4835 -0.5591 + 238ASP HB162833 2.599 6.344 18.991 2.5028 -1.3607 1.1146 + 238ASP HB262834 2.671 6.187 18.978 -0.3598 -1.7436 -0.4018 + 238ASP CG62835 2.476 6.188 19.064 -0.4610 -0.4475 -0.1562 + 238ASP OD162836 2.361 6.146 19.034 0.5223 0.1325 0.0239 + 238ASP OD262837 2.519 6.189 19.184 0.0025 -0.7598 0.5093 + 238ASP C62838 2.592 6.329 18.729 0.2582 0.8594 -0.3669 + 238ASP O62839 2.533 6.429 18.695 -0.1966 -0.3967 0.0771 + 239ASP N62840 2.722 6.309 18.701 0.2365 -0.7397 -0.1095 + 239ASP HN62841 2.761 6.231 18.748 1.3404 -0.4898 -0.5821 + 239ASP CA62842 2.792 6.401 18.617 -0.6293 -0.8616 -0.3525 + 239ASP HA62843 2.739 6.495 18.613 -0.8053 -0.8634 1.4139 + 239ASP CB62844 2.931 6.417 18.678 0.2317 -0.4067 0.6459 + 239ASP HB162845 2.993 6.481 18.611 -1.6427 -0.8763 -1.6552 + 239ASP HB262846 2.985 6.321 18.692 -1.7801 -1.6788 0.0021 + 239ASP CG62847 2.945 6.493 18.804 -0.1643 0.5218 -0.2802 + 239ASP OD162848 2.848 6.557 18.850 -0.5395 -0.0050 -0.2206 + 239ASP OD262849 3.058 6.497 18.860 -0.2997 0.2057 -0.2347 + 239ASP C62850 2.811 6.351 18.479 0.2189 0.6233 0.7369 + 239ASP O62851 2.892 6.403 18.401 0.3572 0.3075 1.2271 + 240HSD N62852 2.734 6.243 18.437 -0.2680 -0.7541 -0.6049 + 240HSD HN62853 2.662 6.221 18.503 0.2191 0.0059 0.2111 + 240HSD CA62854 2.743 6.173 18.309 0.7932 0.5747 0.0677 + 240HSD HA62855 2.839 6.126 18.291 0.4628 -0.1838 0.2585 + 240HSD CB62856 2.636 6.065 18.309 0.2818 0.1016 0.1665 + 240HSD HB162857 2.530 6.098 18.301 0.3799 0.9194 1.7691 + 240HSD HB262858 2.652 6.019 18.409 1.7510 0.3059 0.0507 + 240HSD ND162859 2.777 5.873 18.247 0.3109 -0.0883 0.0123 + 240HSD HD162860 2.821 5.861 18.336 0.6355 2.4422 0.2445 + 240HSD CG62861 2.666 5.949 18.220 -0.2346 -0.0280 -0.5237 + 240HSD CE162862 2.785 5.788 18.138 0.6615 0.1647 0.5550 + 240HSD HE162863 2.857 5.709 18.120 -1.2325 -1.7679 0.9526 + 240HSD NE262864 2.681 5.802 18.058 -0.3748 0.2947 0.4529 + 240HSD CD262865 2.607 5.902 18.106 0.2483 -0.0482 0.4422 + 240HSD HD262866 2.514 5.938 18.065 -0.7887 -2.6380 0.3597 + 240HSD C62867 2.722 6.257 18.188 0.3712 -0.2933 -0.2693 + 240HSD O62868 2.791 6.238 18.093 0.0703 -0.3331 -0.4585 + 241TRP N62869 2.625 6.349 18.188 0.0106 -0.7310 -0.2077 + 241TRP HN62870 2.562 6.359 18.264 -0.5062 -1.6412 -0.5082 + 241TRP CA62871 2.591 6.439 18.079 0.0986 -0.5594 -0.1477 + 241TRP HA62872 2.558 6.373 18.001 -1.0701 -0.1959 0.0179 + 241TRP CB62873 2.474 6.533 18.127 0.1724 0.4768 0.4657 + 241TRP HB162874 2.399 6.462 18.168 2.4916 -1.1584 2.1181 + 241TRP HB262875 2.426 6.586 18.042 -0.6327 -0.1647 0.5136 + 241TRP CG62876 2.508 6.641 18.227 0.3033 0.4547 0.0777 + 241TRP CD162877 2.515 6.624 18.365 0.5302 -0.7641 0.2646 + 241TRP HD162878 2.476 6.538 18.418 0.4471 -1.0610 -0.2681 + 241TRP NE162879 2.559 6.741 18.425 -0.3473 -0.3527 -0.2646 + 241TRP HE162880 2.594 6.754 18.515 1.1738 -0.4770 -0.7950 + 241TRP CE262881 2.574 6.835 18.331 -0.1807 -0.5669 0.4641 + 241TRP CD262882 2.552 6.775 18.203 -0.4533 0.4383 -0.6203 + 241TRP CE362883 2.571 6.845 18.084 -0.1647 -0.6129 -0.3896 + 241TRP HE362884 2.562 6.786 17.994 -0.8081 -0.6618 -0.2917 + 241TRP CZ362885 2.613 6.977 18.092 -0.4620 -0.2358 -0.3750 + 241TRP HZ362886 2.619 7.039 18.004 -2.2717 0.9905 0.3120 + 241TRP CZ262887 2.629 6.960 18.344 -0.8040 -0.4951 0.6160 + 241TRP HZ262888 2.659 7.000 18.440 1.4300 -1.5978 0.4341 + 241TRP CH262889 2.643 7.033 18.219 0.3410 -0.2771 -0.2481 + 241TRP HH262890 2.688 7.130 18.206 -1.4113 0.4324 -1.2215 + 241TRP C62891 2.702 6.526 18.010 -0.4787 -0.0238 -0.6008 + 241TRP O62892 2.709 6.546 17.888 0.6712 -0.1224 0.0478 + 242ILE N62893 2.802 6.565 18.088 -0.3805 -0.2748 0.0364 + 242ILE HN62894 2.795 6.551 18.187 -0.2869 1.9977 0.4011 + 242ILE CA62895 2.914 6.646 18.057 -0.2319 -1.4935 -1.1492 + 242ILE HA62896 2.875 6.739 18.018 -2.2924 -2.1384 -0.7348 + 242ILE CB62897 2.991 6.693 18.175 0.1459 -1.1442 -0.6214 + 242ILE HB62898 3.024 6.607 18.237 0.6403 -0.5050 0.0295 + 242ILE CG262899 3.116 6.779 18.145 0.4122 -0.3394 0.2160 + 242ILE HG2162900 3.202 6.714 18.117 1.0942 1.0373 -1.0208 + 242ILE HG2262901 3.142 6.847 18.229 2.2498 -1.4680 0.6141 + 242ILE HG2362902 3.092 6.846 18.059 -1.6880 -0.2576 0.8198 + 242ILE CG162903 2.902 6.783 18.264 -0.7108 -0.3200 -0.0002 + 242ILE HG1162904 2.796 6.763 18.238 -1.0122 -0.0241 0.9765 + 242ILE HG1262905 2.912 6.889 18.232 -1.0959 -0.1193 0.5298 + 242ILE CD62906 2.933 6.767 18.413 0.2258 0.0136 -0.2512 + 242ILE HD162907 2.955 6.660 18.430 -0.1040 0.1092 0.8303 + 242ILE HD262908 2.846 6.794 18.476 0.7180 0.4540 0.2506 + 242ILE HD362909 3.017 6.836 18.434 -0.8675 1.3561 -0.1236 + 242ILE C62910 3.013 6.598 17.952 0.3160 0.1454 0.0918 + 242ILE O62911 3.048 6.668 17.855 0.1918 -0.1877 0.8021 + 243PHE N62912 3.028 6.459 17.953 0.1168 -0.0201 0.3844 + 243PHE HN62913 2.979 6.412 18.027 0.3071 0.4973 0.8471 + 243PHE CA62914 3.119 6.386 17.870 0.1568 -0.0235 0.2638 + 243PHE HA62915 3.189 6.454 17.824 -0.0884 -0.1315 -0.2704 + 243PHE CB62916 3.190 6.268 17.948 0.2290 -0.1457 -0.3163 + 243PHE HB162917 3.283 6.227 17.903 0.2140 -1.1426 0.5229 + 243PHE HB262918 3.121 6.181 17.950 -0.1386 0.1493 0.8389 + 243PHE CG62919 3.220 6.305 18.096 -1.2235 0.8216 0.4936 + 243PHE CD162920 3.305 6.422 18.122 0.4582 1.0481 -0.3827 + 243PHE HD162921 3.355 6.478 18.044 -0.6568 1.2752 -0.9550 + 243PHE CE162922 3.318 6.467 18.248 -0.4320 0.4842 0.4421 + 243PHE HE162923 3.373 6.559 18.262 1.5732 -0.5683 -0.0972 + 243PHE CZ62924 3.262 6.407 18.355 0.1972 -0.1234 -0.1328 + 243PHE HZ62925 3.276 6.451 18.453 -0.6899 -0.7487 0.2936 + 243PHE CD262926 3.156 6.243 18.203 -0.2730 -0.4463 0.1575 + 243PHE HD262927 3.094 6.154 18.202 0.2656 -0.9754 3.0035 + 243PHE CE262928 3.173 6.296 18.332 -0.3461 0.2560 -0.6199 + 243PHE HE262929 3.125 6.253 18.418 1.6181 2.0878 1.5419 + 243PHE C62930 3.031 6.330 17.754 -0.2614 -0.1236 0.3585 + 243PHE O62931 3.076 6.237 17.686 0.2796 -0.6630 0.2946 + 244TRP N62932 2.909 6.392 17.737 -0.1774 -0.2584 0.4883 + 244TRP HN62933 2.876 6.446 17.814 -0.6428 0.0619 0.0711 + 244TRP CA62934 2.823 6.366 17.619 -0.3697 -0.6668 -0.4820 + 244TRP HA62935 2.879 6.311 17.545 -1.4185 0.3610 -2.1145 + 244TRP CB62936 2.687 6.304 17.657 0.3100 -0.6685 -0.7532 + 244TRP HB162937 2.609 6.314 17.578 -0.6981 -1.6601 0.0699 + 244TRP HB262938 2.664 6.357 17.752 1.8243 -0.8732 -0.2435 + 244TRP CG62939 2.702 6.157 17.685 -0.0319 0.2443 -0.3728 + 244TRP CD162940 2.690 6.089 17.807 -0.2577 0.3895 -0.4462 + 244TRP HD162941 2.695 6.134 17.906 2.6091 0.1991 -0.4230 + 244TRP NE162942 2.686 5.954 17.774 0.3020 -0.5450 -0.5974 + 244TRP HE162943 2.677 5.888 17.845 -0.3534 -1.1863 -1.2565 + 244TRP CE262944 2.697 5.936 17.633 0.8574 0.3155 -0.4799 + 244TRP CD262945 2.709 6.062 17.578 -0.2507 -0.0196 0.1405 + 244TRP CE362946 2.701 6.071 17.438 -1.1033 0.2592 0.3593 + 244TRP HE362947 2.693 6.167 17.390 0.1883 -0.1174 -0.6813 + 244TRP CZ362948 2.696 5.955 17.359 -0.7080 0.2702 0.8949 + 244TRP HZ362949 2.703 5.976 17.253 -0.3748 1.3417 1.1140 + 244TRP CZ262950 2.683 5.822 17.551 -0.0266 0.2572 0.3375 + 244TRP HZ262951 2.681 5.724 17.597 -2.3518 0.3949 0.6685 + 244TRP CH262952 2.676 5.832 17.414 0.0949 -0.2611 0.9780 + 244TRP HH262953 2.673 5.746 17.348 -0.9429 0.6271 -0.1918 + 244TRP C62954 2.798 6.501 17.551 0.3043 -0.3680 -0.0577 + 244TRP O62955 2.829 6.516 17.434 0.1907 0.4861 0.0923 + 245VAL N62956 2.749 6.605 17.617 0.2042 0.6419 0.2830 + 245VAL HN62957 2.720 6.600 17.712 1.5386 -0.8694 0.6487 + 245VAL CA62958 2.735 6.730 17.544 0.0520 -0.4997 0.0767 + 245VAL HA62959 2.684 6.725 17.448 -0.8197 1.1179 0.4203 + 245VAL CB62960 2.659 6.836 17.617 0.0077 -0.2877 -1.0581 + 245VAL HB62961 2.560 6.786 17.622 0.7393 -2.1133 -3.1801 + 245VAL CG162962 2.718 6.878 17.750 -0.2939 0.0994 0.5851 + 245VAL HG1162963 2.817 6.924 17.733 -0.9332 1.9421 1.6045 + 245VAL HG1262964 2.748 6.788 17.807 1.0742 0.2888 0.1991 + 245VAL HG1362965 2.650 6.926 17.824 1.6172 -2.3119 4.2211 + 245VAL CG262966 2.639 6.969 17.530 -0.1245 0.0164 0.4821 + 245VAL HG2162967 2.547 7.008 17.578 1.2774 0.0836 3.3466 + 245VAL HG2262968 2.628 6.943 17.422 -1.3233 3.1791 -0.2622 + 245VAL HG2362969 2.723 7.041 17.540 -2.8702 3.5866 -0.2107 + 245VAL C62970 2.869 6.794 17.510 -0.1772 -0.6483 0.6606 + 245VAL O62971 2.889 6.822 17.395 -0.3019 -0.5538 0.0290 + 246GLY N62972 2.971 6.804 17.604 -0.4492 -0.5671 0.5247 + 246GLY HN62973 2.962 6.758 17.692 -1.0069 -1.4017 0.0474 + 246GLY CA62974 3.098 6.867 17.574 -0.6600 -0.1501 0.2502 + 246GLY HA162975 3.158 6.845 17.661 2.1542 0.6990 -1.3272 + 246GLY HA262976 3.077 6.970 17.547 -0.5152 -0.5082 -1.3180 + 246GLY C62977 3.176 6.818 17.451 0.1110 -0.0547 -0.1216 + 246GLY O62978 3.222 6.903 17.377 0.1284 0.3994 0.2212 + 247PRO N62979 3.195 6.684 17.429 -0.4234 -0.1179 -0.4150 + 247PRO CD62980 3.187 6.589 17.538 -1.1254 0.1205 0.2009 + 247PRO HD162981 3.082 6.552 17.535 -1.3495 0.7037 0.7364 + 247PRO HD262982 3.214 6.628 17.638 3.2729 -0.2274 -0.6587 + 247PRO CA62983 3.268 6.634 17.314 -0.9403 -0.2033 0.4446 + 247PRO HA62984 3.364 6.683 17.318 -1.1159 0.0662 1.5364 + 247PRO CB62985 3.278 6.483 17.344 -0.1262 0.4567 0.5338 + 247PRO HB162986 3.368 6.435 17.298 -1.2455 -0.8266 -0.3824 + 247PRO HB262987 3.190 6.427 17.306 0.9307 0.6732 -2.5717 + 247PRO CG62988 3.288 6.481 17.495 -0.3606 -0.3658 -0.2196 + 247PRO HG162989 3.263 6.380 17.533 0.3025 -0.4463 0.0157 + 247PRO HG262990 3.387 6.517 17.530 -0.4980 1.3643 -1.4354 + 247PRO C62991 3.198 6.657 17.180 -0.5932 -0.4228 -0.0877 + 247PRO O62992 3.264 6.714 17.088 0.7132 0.5527 -0.2830 + 248PHE N62993 3.070 6.633 17.174 0.4954 -0.4511 -0.3061 + 248PHE HN62994 3.019 6.616 17.258 1.9420 -0.1779 0.6647 + 248PHE CA62995 2.992 6.663 17.059 -0.2020 0.2176 0.5588 + 248PHE HA62996 3.036 6.608 16.977 0.2893 -1.7014 2.0255 + 248PHE CB62997 2.851 6.613 17.086 0.6767 -0.0060 0.3927 + 248PHE HB162998 2.773 6.676 17.037 -0.4176 -2.2095 -0.8531 + 248PHE HB262999 2.844 6.609 17.196 2.7960 0.8111 0.6042 + 248PHE CG63000 2.839 6.471 17.047 0.3820 -0.7513 -0.5824 + 248PHE CD163001 2.784 6.444 16.921 -0.1415 1.1652 -1.0065 + 248PHE HD163002 2.758 6.526 16.855 -2.7648 1.0540 -0.2570 + 248PHE CE163003 2.763 6.307 16.887 -0.4465 -0.2024 0.2216 + 248PHE HE163004 2.727 6.281 16.788 -1.1011 -2.8791 1.0898 + 248PHE CZ63005 2.784 6.207 16.978 0.0429 -0.2255 -0.4579 + 248PHE HZ63006 2.774 6.104 16.948 1.2907 0.1057 -2.1437 + 248PHE CD263007 2.860 6.370 17.140 0.2874 0.3580 0.5394 + 248PHE HD263008 2.902 6.391 17.237 0.4041 -0.5696 0.6995 + 248PHE CE263009 2.840 6.233 17.102 0.2039 -0.0745 0.2772 + 248PHE HE263010 2.857 6.156 17.176 2.0407 0.8126 0.8165 + 248PHE C63011 3.003 6.812 17.022 0.7571 -0.1383 0.1096 + 248PHE O63012 3.028 6.854 16.911 -0.1102 -0.5084 0.3966 + 249VAL N63013 2.991 6.908 17.125 -0.6925 0.2704 0.1997 + 249VAL HN63014 2.950 6.878 17.211 1.0697 -0.3532 0.8620 + 249VAL CA63015 3.001 7.053 17.110 -0.2243 -0.0682 -0.7980 + 249VAL HA63016 2.931 7.096 17.039 -1.5208 -0.4813 0.2042 + 249VAL CB63017 2.984 7.128 17.242 0.2969 -0.2183 -0.1769 + 249VAL HB63018 3.047 7.086 17.323 -0.8136 -0.7621 0.4319 + 249VAL CG163019 3.001 7.282 17.215 0.0571 0.1396 0.1233 + 249VAL HG1163020 2.957 7.304 17.115 2.1179 0.5606 -0.7387 + 249VAL HG1263021 3.108 7.309 17.201 -0.1112 0.4462 -0.6530 + 249VAL HG1363022 2.960 7.347 17.295 2.0995 1.8692 -0.1324 + 249VAL CG263023 2.832 7.113 17.283 -0.7328 -0.2700 0.1436 + 249VAL HG2163024 2.821 7.159 17.383 -0.6758 -0.5319 0.2710 + 249VAL HG2263025 2.786 7.013 17.291 0.7680 -1.1153 -1.1413 + 249VAL HG2363026 2.767 7.171 17.215 -2.8864 -3.6860 -0.9587 + 249VAL C63027 3.142 7.089 17.061 -0.1074 0.2126 -0.1577 + 249VAL O63028 3.168 7.165 16.969 0.0950 0.2263 -0.0269 + 250GLY N63029 3.248 7.024 17.117 0.1818 -0.7718 -0.6543 + 250GLY HN63030 3.226 6.961 17.192 -1.8918 1.9618 1.2551 + 250GLY CA63031 3.389 7.043 17.075 -0.6065 0.2786 -0.5934 + 250GLY HA163032 3.444 6.981 17.144 -1.3709 0.2049 -0.0396 + 250GLY HA263033 3.412 7.147 17.089 -0.4996 0.1679 0.0846 + 250GLY C63034 3.413 6.996 16.932 -0.7133 0.1250 0.0970 + 250GLY O63035 3.471 7.070 16.844 0.1855 0.4337 -0.5088 + 251ALA N63036 3.362 6.879 16.893 0.0678 0.2683 -0.4395 + 251ALA HN63037 3.333 6.807 16.956 1.7408 -0.5016 -0.5071 + 251ALA CA63038 3.366 6.836 16.760 -0.0995 0.3544 0.6928 + 251ALA HA63039 3.470 6.824 16.733 -0.7019 0.9833 -2.2961 + 251ALA CB63040 3.295 6.699 16.745 -0.1633 0.2684 -0.2888 + 251ALA HB163041 3.314 6.652 16.646 -1.0081 -0.3138 -0.1856 + 251ALA HB263042 3.185 6.709 16.753 0.0087 1.5986 0.5928 + 251ALA HB363043 3.327 6.629 16.825 2.2755 -0.7653 -2.0238 + 251ALA C63044 3.303 6.929 16.658 0.1533 0.2355 -0.7364 + 251ALA O63045 3.341 6.948 16.544 0.0787 0.2263 0.4893 + 252LEU N63046 3.182 6.986 16.694 -0.1495 -0.5781 0.0773 + 252LEU HN63047 3.136 6.970 16.781 -0.5812 1.7492 0.3390 + 252LEU CA63048 3.097 7.080 16.623 0.2552 -1.0575 0.3738 + 252LEU HA63049 3.059 7.041 16.529 1.1878 1.0251 -0.9319 + 252LEU CB63050 2.964 7.098 16.701 0.4305 -0.3513 0.6886 + 252LEU HB163051 2.979 7.143 16.801 -1.6161 0.4152 0.7036 + 252LEU HB263052 2.909 7.002 16.718 -2.1545 0.4257 -2.3406 + 252LEU CG63053 2.855 7.201 16.644 0.0854 0.1943 -0.2180 + 252LEU HG63054 2.897 7.304 16.642 1.1232 -0.1922 0.4633 + 252LEU CD163055 2.805 7.157 16.502 -0.8359 -0.1288 -0.5922 + 252LEU HD1163056 2.730 7.076 16.514 -0.5707 -0.0769 1.8592 + 252LEU HD1263057 2.879 7.124 16.426 -0.2529 0.6803 -0.3926 + 252LEU HD1363058 2.742 7.239 16.460 -0.9065 -0.5159 -1.2594 + 252LEU CD263059 2.735 7.194 16.739 0.1663 0.1612 0.5904 + 252LEU HD2163060 2.702 7.089 16.726 -1.3267 0.5299 1.2530 + 252LEU HD2263061 2.651 7.262 16.717 -0.0503 0.1337 1.2880 + 252LEU HD2363062 2.760 7.215 16.846 -2.1682 1.3095 0.9746 + 252LEU C63063 3.159 7.212 16.599 0.1784 -0.3156 -0.0144 + 252LEU O63064 3.158 7.267 16.486 -0.8041 -0.3048 0.0857 + 253ALA N63065 3.226 7.265 16.704 -0.4542 -0.1793 0.0828 + 253ALA HN63066 3.221 7.212 16.788 -0.1872 -1.5838 -0.7657 + 253ALA CA63067 3.290 7.396 16.688 0.2643 -0.2983 -0.0927 + 253ALA HA63068 3.217 7.467 16.652 -0.7292 -1.7979 -1.1660 + 253ALA CB63069 3.336 7.447 16.830 -0.0921 -0.8502 -0.1094 + 253ALA HB163070 3.373 7.551 16.812 0.5235 -0.2282 3.7755 + 253ALA HB263071 3.416 7.386 16.876 -0.3335 0.6898 2.5621 + 253ALA HB363072 3.245 7.443 16.894 -0.6262 -0.2882 -0.8108 + 253ALA C63073 3.411 7.388 16.597 0.1825 0.8050 -1.0649 + 253ALA O63074 3.437 7.473 16.513 -0.6777 -0.3903 0.0103 + 254ALA N63075 3.479 7.274 16.614 -0.2190 -0.3358 -0.1212 + 254ALA HN63076 3.462 7.210 16.689 3.0114 0.2131 1.2237 + 254ALA CA63077 3.594 7.229 16.535 0.9503 -0.5141 0.2455 + 254ALA HA63078 3.666 7.308 16.552 0.0324 -0.2509 3.6492 + 254ALA CB63079 3.661 7.104 16.584 -0.4949 0.1939 0.7395 + 254ALA HB163080 3.735 7.065 16.510 0.5309 2.0213 0.7335 + 254ALA HB263081 3.585 7.025 16.599 0.8043 -1.2787 -0.0980 + 254ALA HB363082 3.699 7.133 16.684 -0.4213 2.4721 0.1085 + 254ALA C63083 3.559 7.215 16.392 -0.1579 0.0020 0.5980 + 254ALA O63084 3.637 7.264 16.315 -0.7544 0.5151 -0.1928 + 255ALA N63085 3.446 7.155 16.356 -0.5406 0.8800 -0.1434 + 255ALA HN63086 3.401 7.103 16.429 0.8532 -1.0471 -0.5624 + 255ALA CA63087 3.386 7.144 16.222 -0.1317 -0.0786 0.0613 + 255ALA HA63088 3.456 7.083 16.166 -0.6083 -2.6492 2.0770 + 255ALA CB63089 3.254 7.066 16.231 0.3673 0.1366 -0.4257 + 255ALA HB163090 3.267 6.971 16.288 -2.0836 -0.2211 -0.3370 + 255ALA HB263091 3.211 7.039 16.132 -0.1505 -1.4802 0.1957 + 255ALA HB363092 3.173 7.127 16.278 -0.8036 0.5191 -2.7818 + 255ALA C63093 3.355 7.279 16.150 0.1905 -0.1017 -0.3976 + 255ALA O63094 3.383 7.295 16.031 0.1926 0.3675 -0.1501 + 256ALA N63095 3.299 7.383 16.225 -0.0879 0.6935 1.0062 + 256ALA HN63096 3.269 7.355 16.316 0.5998 0.1778 1.0764 + 256ALA CA63097 3.275 7.509 16.167 0.3488 -0.2240 -0.1022 + 256ALA HA63098 3.218 7.501 16.076 -0.9793 1.0451 0.5740 + 256ALA CB63099 3.180 7.584 16.268 -0.0334 -0.5314 0.0208 + 256ALA HB163100 3.119 7.661 16.216 -0.5196 -0.5511 0.5491 + 256ALA HB263101 3.238 7.629 16.351 -2.1529 0.7890 0.8660 + 256ALA HB363102 3.105 7.514 16.313 0.6736 -1.3013 0.0179 + 256ALA C63103 3.401 7.587 16.133 0.1144 0.0160 -0.6849 + 256ALA O63104 3.412 7.642 16.024 0.1124 0.3357 -0.6083 + 257TYR N63105 3.496 7.592 16.233 0.4496 0.3648 0.4607 + 257TYR HN63106 3.480 7.550 16.322 2.4573 0.2134 0.7895 + 257TYR CA63107 3.618 7.664 16.223 -0.0869 -0.1031 -0.5891 + 257TYR HA63108 3.599 7.770 16.208 -0.2063 -0.2805 -1.7737 + 257TYR CB63109 3.703 7.665 16.356 -1.2494 0.3039 -0.1908 + 257TYR HB163110 3.694 7.567 16.408 0.4479 1.2483 2.0431 + 257TYR HB263111 3.657 7.751 16.409 -0.9757 -0.4771 1.3811 + 257TYR CG63112 3.843 7.692 16.347 -0.5244 0.3308 -0.0848 + 257TYR CD163113 3.888 7.827 16.311 -1.0596 0.1686 0.3225 + 257TYR HD163114 3.822 7.910 16.291 -2.5320 -0.8847 0.6426 + 257TYR CE163115 4.029 7.853 16.315 0.1355 0.2514 0.9355 + 257TYR HE163116 4.057 7.950 16.276 -2.1678 0.0265 -1.5760 + 257TYR CZ63117 4.127 7.755 16.341 0.9609 -0.3594 0.1231 + 257TYR OH63118 4.260 7.782 16.315 -0.0637 -0.0893 -0.0109 + 257TYR HH63119 4.306 7.698 16.323 -1.6058 -0.7924 3.1437 + 257TYR CD263120 3.949 7.596 16.382 0.5065 -1.6447 -0.2596 + 257TYR HD263121 3.911 7.497 16.404 -2.3673 -1.1520 -2.3916 + 257TYR CE263122 4.083 7.626 16.380 -0.0411 0.0228 -0.1443 + 257TYR HE263123 4.159 7.551 16.397 0.5542 0.8702 1.0775 + 257TYR C63124 3.702 7.621 16.105 0.5058 -0.3954 -0.4673 + 257TYR O63125 3.749 7.692 16.024 -0.4582 0.3649 -0.6293 + 258HSD N63126 3.728 7.488 16.086 -0.3955 0.0585 0.0681 + 258HSD HN63127 3.702 7.429 16.163 0.8364 0.4618 0.8280 + 258HSD CA63128 3.813 7.423 15.984 0.8857 0.3534 0.2727 + 258HSD HA63129 3.916 7.453 15.981 0.9471 0.1075 -1.9835 + 258HSD CB63130 3.826 7.271 16.011 0.1831 0.1704 -0.0035 + 258HSD HB163131 3.737 7.216 15.974 1.7417 -1.7547 -1.0979 + 258HSD HB263132 3.830 7.263 16.122 2.8724 -1.9778 -0.1562 + 258HSD ND163133 3.940 7.123 15.837 0.5879 0.3353 -0.3172 + 258HSD HD163134 3.854 7.092 15.799 -0.5802 0.1602 2.2342 + 258HSD CG63135 3.943 7.208 15.949 0.0012 0.2280 0.4395 + 258HSD CE163136 4.073 7.087 15.810 0.3155 -0.6781 -0.4865 + 258HSD HE163137 4.091 7.016 15.730 -0.5517 0.1776 -1.4589 + 258HSD NE263138 4.154 7.131 15.899 0.7893 0.3769 0.0896 + 258HSD CD263139 4.076 7.215 15.976 0.2926 -0.6283 -0.3009 + 258HSD HD263140 4.127 7.265 16.058 0.6221 -0.1886 -0.7655 + 258HSD C63141 3.752 7.438 15.846 0.3907 -0.0268 -0.4601 + 258HSD O63142 3.816 7.461 15.749 -0.5047 -0.2405 -1.0503 + 259GLN N63143 3.617 7.418 15.833 0.5377 0.6135 0.5686 + 259GLN HN63144 3.564 7.385 15.911 1.2820 -1.4653 0.2639 + 259GLN CA63145 3.543 7.428 15.709 -0.2430 0.7493 -0.5513 + 259GLN HA63146 3.604 7.408 15.621 -0.7581 -0.8330 -0.5862 + 259GLN CB63147 3.423 7.330 15.703 -0.1058 0.2628 -0.1999 + 259GLN HB163148 3.367 7.335 15.607 -2.5771 0.2408 1.1425 + 259GLN HB263149 3.342 7.363 15.772 -0.0896 -0.7227 0.3092 + 259GLN CG63150 3.459 7.181 15.731 -0.1158 -0.1241 -0.1010 + 259GLN HG163151 3.381 7.106 15.705 0.2205 -0.4259 -0.2449 + 259GLN HG263152 3.480 7.166 15.839 0.4577 -0.8837 -0.3109 + 259GLN CD63153 3.589 7.143 15.652 0.1983 0.0839 -0.3082 + 259GLN OE163154 3.683 7.094 15.713 0.5805 -0.5295 -0.3586 + 259GLN NE263155 3.585 7.156 15.521 0.0837 -0.6559 0.9238 + 259GLN HE2163156 3.668 7.135 15.469 0.2785 1.8470 0.0952 + 259GLN HE2263157 3.510 7.199 15.472 0.8680 -3.5470 -3.3288 + 259GLN C63158 3.499 7.562 15.665 0.0003 -0.3054 -0.0060 + 259GLN O63159 3.500 7.587 15.547 0.0962 -0.1999 0.7519 + 260TYR N63160 3.452 7.648 15.748 -0.5281 0.0276 -0.5233 + 260TYR HN63161 3.449 7.629 15.846 -1.8302 1.2480 -0.2903 + 260TYR CA63162 3.385 7.770 15.705 -0.9071 -0.5805 0.0687 + 260TYR HA63163 3.372 7.775 15.598 -0.9052 -0.9667 0.0502 + 260TYR CB63164 3.249 7.792 15.777 0.0415 0.4551 0.2997 + 260TYR HB163165 3.196 7.874 15.725 2.3357 1.5661 -0.4158 + 260TYR HB263166 3.270 7.811 15.884 -0.5195 0.7143 0.3619 + 260TYR CG63167 3.169 7.668 15.762 -0.4214 -0.0710 -0.2159 + 260TYR CD163168 3.168 7.600 15.637 -0.4324 0.5479 -0.2554 + 260TYR HD163169 3.220 7.647 15.556 0.5815 0.0515 0.0963 + 260TYR CE163170 3.109 7.472 15.624 0.4623 0.7875 0.1235 + 260TYR HE163171 3.094 7.439 15.522 -0.9368 0.5110 0.4028 + 260TYR CZ63172 3.034 7.414 15.728 0.3771 -0.1465 0.0709 + 260TYR OH63173 2.963 7.294 15.712 -0.4359 0.4123 -0.2491 + 260TYR HH63174 2.945 7.282 15.618 1.4947 -0.6867 -0.5535 + 260TYR CD263175 3.098 7.608 15.864 -0.0604 0.6319 0.5041 + 260TYR HD263176 3.082 7.656 15.960 0.0697 1.5001 0.0922 + 260TYR CE263177 3.029 7.485 15.852 0.2685 -0.5869 0.2874 + 260TYR HE263178 2.980 7.446 15.940 -0.3722 1.8024 1.0866 + 260TYR C63179 3.462 7.887 15.740 -0.7127 -0.1193 -0.7606 + 260TYR O63180 3.430 7.991 15.683 -0.7259 -0.0072 -0.2225 + 261ILE N63181 3.573 7.880 15.824 -0.4519 -0.1666 0.0684 + 261ILE HN63182 3.600 7.787 15.847 0.0358 -0.0971 -0.1929 + 261ILE CA63183 3.649 7.999 15.862 -0.0658 0.3248 -0.0763 + 261ILE HA63184 3.614 8.079 15.798 -1.4606 -0.1604 0.0515 + 261ILE CB63185 3.654 8.019 16.015 -0.7727 -0.1952 0.5974 + 261ILE HB63186 3.690 7.922 16.057 -0.0401 1.2048 3.4852 + 261ILE CG263187 3.751 8.129 16.067 -0.4253 0.8053 -0.1600 + 261ILE HG2163188 3.732 8.220 16.007 -0.2659 1.1009 0.2283 + 261ILE HG2263189 3.860 8.106 16.065 -0.3925 0.7878 0.8834 + 261ILE HG2363190 3.737 8.156 16.174 0.1014 -0.0299 0.1297 + 261ILE CG163191 3.505 8.042 16.072 0.4243 -0.3092 0.9284 + 261ILE HG1163192 3.431 7.962 16.052 -1.9646 1.8506 0.6199 + 261ILE HG1263193 3.468 8.128 16.012 -0.5730 -0.7179 0.9449 + 261ILE CD63194 3.492 8.091 16.216 -0.4214 0.4345 -0.1971 + 261ILE HD163195 3.537 8.191 16.237 0.8360 -0.1283 -0.0964 + 261ILE HD263196 3.531 8.014 16.286 1.0146 0.6480 -0.7214 + 261ILE HD363197 3.384 8.093 16.239 -0.3010 -0.0653 0.4254 + 261ILE C63198 3.790 7.986 15.804 -0.0749 0.5110 -0.2120 + 261ILE O63199 3.848 8.066 15.731 0.4279 -0.0257 -0.4011 + 262LEU N63200 3.857 7.876 15.850 0.1711 0.1750 0.5274 + 262LEU HN63201 3.813 7.810 15.910 -1.3457 1.5945 1.0717 + 262LEU CA63202 3.991 7.853 15.817 -0.2784 0.3739 -0.2118 + 262LEU HA63203 4.052 7.942 15.819 0.3001 0.0716 -2.2232 + 262LEU CB63204 4.051 7.751 15.917 0.3294 0.1664 -0.3208 + 262LEU HB163205 3.989 7.659 15.921 0.4700 0.1029 0.5004 + 262LEU HB263206 4.045 7.800 16.017 2.0463 1.8915 -0.9959 + 262LEU CG63207 4.199 7.711 15.898 0.8347 0.0752 0.0054 + 262LEU HG63208 4.218 7.669 15.796 0.7018 -1.3592 0.5493 + 262LEU CD163209 4.295 7.827 15.917 0.3610 -0.5033 -0.4332 + 262LEU HD1163210 4.270 7.865 16.018 1.8485 -2.7457 0.8757 + 262LEU HD1263211 4.275 7.906 15.842 -0.5633 -1.1997 -0.9355 + 262LEU HD1363212 4.403 7.800 15.917 -0.1334 -2.6379 -0.8950 + 262LEU CD263213 4.240 7.595 15.990 -0.7526 0.2002 0.0980 + 262LEU HD2163214 4.347 7.575 15.967 -0.9915 -1.1688 0.1081 + 262LEU HD2263215 4.191 7.496 15.982 0.1303 -0.5113 2.5954 + 262LEU HD2363216 4.234 7.632 16.095 0.4066 1.0975 -0.1354 + 262LEU C63217 4.012 7.801 15.677 -0.3530 0.8562 0.0111 + 262LEU O63218 4.111 7.839 15.607 0.1262 -0.8868 -0.2963 + 263ARG N63219 3.921 7.713 15.632 0.1020 -0.6581 -0.1639 + 263ARG HN63220 3.855 7.669 15.692 0.3238 0.1999 0.7380 + 263ARG CA63221 3.930 7.656 15.493 0.7775 -0.4505 -0.5445 + 263ARG HA63222 3.846 7.590 15.476 0.1738 -0.3904 1.8308 + 263ARG CB63223 3.917 7.763 15.378 -0.4346 -0.2117 0.2542 + 263ARG HB163224 3.926 7.708 15.281 -0.1714 0.8089 -0.3202 + 263ARG HB263225 4.004 7.831 15.392 -0.0471 -1.0142 1.8670 + 263ARG CG63226 3.783 7.842 15.360 0.2364 -0.1688 1.0708 + 263ARG HG163227 3.787 7.910 15.272 1.9056 -0.6976 0.6894 + 263ARG HG263228 3.758 7.888 15.458 0.0961 0.9086 0.5526 + 263ARG CD63229 3.661 7.749 15.328 0.2195 0.7384 0.3169 + 263ARG HD163230 3.654 7.685 15.419 1.3779 1.8863 1.2452 + 263ARG HD263231 3.678 7.696 15.232 -0.0395 0.6331 0.3262 + 263ARG NE63232 3.536 7.837 15.323 -0.0039 0.3821 0.2899 + 263ARG HE63233 3.536 7.937 15.325 -1.8408 0.4127 1.2331 + 263ARG CZ63234 3.416 7.789 15.283 0.7715 0.1362 -0.1633 + 263ARG NH163235 3.393 7.669 15.244 0.1573 0.4120 0.2978 + 263ARG HH1163236 3.440 7.597 15.294 -0.8902 0.7520 1.8570 + 263ARG HH1263237 3.297 7.646 15.227 -0.0223 1.7680 -0.6569 + 263ARG NH263238 3.324 7.876 15.259 0.1056 -1.1074 0.1783 + 263ARG HH2163239 3.350 7.972 15.267 2.5100 -1.7896 1.5739 + 263ARG HH2263240 3.236 7.860 15.215 -1.2363 -1.9139 2.8894 + 263ARG C63241 4.045 7.558 15.467 -0.9173 0.2934 -0.6635 + 263ARG O63242 4.122 7.572 15.368 0.9280 0.2392 -0.5058 + 264ALA N63243 4.070 7.462 15.559 0.0000 0.5296 0.1377 + 264ALA HN63244 4.015 7.454 15.642 2.1633 -0.3639 1.5752 + 264ALA CA63245 4.190 7.377 15.549 0.4138 0.3401 0.1146 + 264ALA HA63246 4.245 7.399 15.459 -0.7412 -1.1826 -1.0130 + 264ALA CB63247 4.288 7.387 15.670 0.8352 0.1106 -0.7028 + 264ALA HB163248 4.241 7.329 15.752 0.0714 -1.8425 -2.4120 + 264ALA HB263249 4.310 7.494 15.693 -1.1290 0.9530 -2.4060 + 264ALA HB363250 4.383 7.335 15.647 0.6518 -1.2203 1.2926 + 264ALA C63251 4.149 7.238 15.522 -0.0838 1.0510 -0.0463 + 264ALA O63252 4.223 7.140 15.531 -0.7896 -0.1038 -0.1062 + 265GLY N63253 4.027 7.203 15.484 0.0351 -0.4708 0.4042 + 265GLY HN63254 3.964 7.280 15.474 -1.8974 -1.9743 0.4465 + 265GLY CA63255 3.975 7.072 15.463 0.4483 0.1640 -0.6388 + 265GLY HA163256 3.870 7.069 15.440 -0.4474 -1.5834 2.9056 + 265GLY HA263257 3.966 7.020 15.557 -1.1864 -0.1243 -0.9268 + 265GLY C63258 4.049 6.980 15.371 0.5464 -0.6468 0.1552 + 265GLY O63259 4.054 6.860 15.394 -0.1736 -0.5312 -0.2963 + 266ALA N63260 4.111 7.039 15.270 0.3678 -0.3112 0.3580 + 266ALA HN63261 4.081 7.132 15.249 -1.1217 -1.2374 -2.2232 + 266ALA CA63262 4.190 6.968 15.168 1.0788 -0.1124 0.4506 + 266ALA HA63263 4.178 6.862 15.188 -1.2951 0.1859 0.9179 + 266ALA CB63264 4.124 6.990 15.032 0.6503 0.0016 0.2478 + 266ALA HB163265 4.119 7.096 14.999 0.7872 0.1016 0.5441 + 266ALA HB263266 4.018 6.960 15.040 1.1169 -1.8931 -0.2508 + 266ALA HB363267 4.170 6.918 14.961 -0.4199 -1.6244 1.1420 + 266ALA C63268 4.333 7.007 15.167 -0.7844 -0.3852 0.8889 + 266ALA O63269 4.396 6.989 15.064 -0.1234 0.1133 -0.0993 + 267ILE N63270 4.393 7.062 15.276 0.0888 0.3195 -0.2487 + 267ILE HN63271 4.342 7.083 15.359 1.5991 -0.1152 0.8284 + 267ILE CA63272 4.536 7.096 15.281 -0.0616 -0.0588 0.5254 + 267ILE HA63273 4.580 7.102 15.182 -1.1669 -2.1849 -0.1647 + 267ILE CB63274 4.558 7.241 15.346 -0.2720 -0.3663 0.2627 + 267ILE HB63275 4.516 7.240 15.449 3.0922 -0.3018 1.7801 + 267ILE CG263276 4.715 7.270 15.361 0.5262 0.1329 0.3704 + 267ILE HG2163277 4.763 7.207 15.439 -0.0286 0.1564 0.7361 + 267ILE HG2263278 4.736 7.373 15.398 -0.1109 0.7442 -0.8905 + 267ILE HG2363279 4.762 7.258 15.261 -2.1537 1.5275 -1.1621 + 267ILE CG163280 4.481 7.348 15.267 0.2223 0.0333 0.5075 + 267ILE HG1163281 4.372 7.335 15.284 0.0152 0.1581 -0.6038 + 267ILE HG1263282 4.501 7.347 15.157 0.2727 0.5283 0.5114 + 267ILE CD63283 4.522 7.488 15.307 0.0151 0.1132 0.7148 + 267ILE HD163284 4.619 7.523 15.265 -0.3949 2.5403 1.5967 + 267ILE HD263285 4.519 7.510 15.416 -1.7177 -0.8267 0.8947 + 267ILE HD363286 4.449 7.559 15.261 -1.1899 -1.8876 -0.5806 + 267ILE C63287 4.628 6.989 15.336 -0.3739 -0.1935 0.1197 + 267ILE O63288 4.629 6.968 15.456 -0.0944 -0.3645 -0.0932 + 268LYS N63289 4.705 6.915 15.253 -0.4271 -0.2342 -0.4676 + 268LYS HN63290 4.693 6.933 15.156 -0.4300 -0.2635 -0.4726 + 268LYS CA63291 4.802 6.809 15.296 -0.0902 0.0701 0.0758 + 268LYS HA63292 4.745 6.731 15.346 -0.1619 -1.6964 -2.5331 + 268LYS CB63293 4.867 6.732 15.177 -0.1302 0.4264 -0.0324 + 268LYS HB163294 4.905 6.805 15.102 0.4687 0.0873 -0.0645 + 268LYS HB263295 4.787 6.681 15.118 -1.7375 2.9882 -0.2392 + 268LYS CG63296 4.969 6.633 15.216 0.9172 -0.2059 0.0224 + 268LYS HG163297 5.059 6.680 15.262 -0.0373 -0.8449 2.7307 + 268LYS HG263298 5.013 6.584 15.127 -1.3118 -1.9631 -0.1920 + 268LYS CD63299 4.926 6.517 15.306 -0.1146 -0.0727 0.9618 + 268LYS HD163300 4.865 6.454 15.237 2.3787 0.8309 -2.2988 + 268LYS HD263301 4.849 6.551 15.379 -0.1196 1.3197 0.3288 + 268LYS CE63302 5.046 6.433 15.358 0.0645 -1.1063 0.7651 + 268LYS HE163303 5.097 6.497 15.433 0.0857 -0.8499 0.5327 + 268LYS HE263304 5.113 6.404 15.274 0.7336 2.9617 -0.3386 + 268LYS NZ63305 4.988 6.317 15.424 0.2595 -0.1616 0.1708 + 268LYS HZ163306 4.953 6.250 15.353 -0.7494 -0.4776 0.9435 + 268LYS HZ263307 4.910 6.350 15.484 -0.7971 0.9959 -1.7411 + 268LYS HZ363308 5.061 6.276 15.486 -1.3590 -0.8074 1.7594 + 268LYS C63309 4.903 6.852 15.399 -0.5235 -0.4080 -0.1836 + 268LYS O63310 4.994 6.926 15.367 -0.2848 0.6842 0.5022 + 269ALA N63311 4.881 6.808 15.523 0.0189 0.3896 0.3184 + 269ALA HN63312 4.797 6.763 15.550 -1.1994 2.3820 0.0099 + 269ALA CA63313 4.974 6.825 15.635 0.3224 0.0963 -0.3970 + 269ALA HA63314 5.023 6.921 15.622 0.1755 0.0102 -1.6789 + 269ALA CB63315 4.887 6.837 15.763 0.2675 -0.1011 0.7023 + 269ALA HB163316 4.822 6.749 15.784 -0.4141 0.5979 1.6161 + 269ALA HB263317 4.822 6.925 15.748 -0.3906 -0.5948 0.5926 + 269ALA HB363318 4.944 6.867 15.854 -1.9387 3.1757 1.1486 + 269ALA C63319 5.082 6.717 15.633 -0.0828 0.7517 -0.1868 + 269ALA O63320 5.051 6.596 15.641 -0.0419 -0.2096 0.7427 + 270LEU N63321 5.207 6.759 15.619 0.3158 0.4644 -0.1787 + 270LEU HN63322 5.210 6.858 15.629 -0.4382 0.2986 2.5071 + 270LEU CA63323 5.327 6.689 15.601 -0.2524 -0.7303 0.2124 + 270LEU HA63324 5.304 6.591 15.562 0.5845 0.3727 -3.4066 + 270LEU CB63325 5.415 6.764 15.492 -0.1697 -0.3347 -0.5149 + 270LEU HB163326 5.509 6.707 15.482 0.2070 0.3675 -1.0902 + 270LEU HB263327 5.432 6.865 15.536 -0.9543 -1.6928 3.2689 + 270LEU CG63328 5.366 6.769 15.345 0.4204 1.0389 0.6164 + 270LEU HG63329 5.259 6.801 15.346 0.2837 0.8445 -2.0620 + 270LEU CD163330 5.444 6.866 15.255 -0.0227 -0.4201 -0.2639 + 270LEU HD1163331 5.552 6.840 15.254 0.0087 -0.3899 0.7076 + 270LEU HD1263332 5.438 6.972 15.290 1.2766 -0.5322 0.3909 + 270LEU HD1363333 5.407 6.876 15.151 -3.4722 -3.7307 0.4147 + 270LEU CD263334 5.369 6.634 15.286 0.2398 0.0917 0.3440 + 270LEU HD2163335 5.470 6.597 15.258 0.6156 0.8658 0.6771 + 270LEU HD2263336 5.304 6.629 15.196 0.6289 -1.9186 0.1254 + 270LEU HD2363337 5.339 6.555 15.358 0.1863 -1.9562 -1.8042 + 270LEU C63338 5.415 6.672 15.738 -0.1715 -0.3632 0.5701 + 270LEU O63339 5.440 6.767 15.817 0.0572 -0.1068 0.6879 + 271GLY N63340 5.438 6.538 15.775 -0.1768 -0.1859 -0.0769 + 271GLY HN63341 5.421 6.465 15.709 2.2118 1.3894 -2.6342 + 271GLY CA63342 5.500 6.490 15.899 0.2519 0.0201 -0.6252 + 271GLY HA163343 5.460 6.390 15.903 0.9099 -0.3437 -2.3016 + 271GLY HA263344 5.467 6.550 15.983 -0.4348 0.5924 -1.2941 + 271GLY C63345 5.652 6.501 15.895 -0.2280 0.0613 -0.6490 + 271GLY O63346 5.704 6.587 15.824 -0.1443 -0.2213 -0.5597 + 272SER N63347 5.723 6.416 15.969 1.2679 -0.0287 -0.6608 + 272SER HN63348 5.669 6.338 16.001 1.5224 -0.3867 -1.0756 + 272SER CA63349 5.862 6.417 15.968 0.0866 0.1313 0.0850 + 272SER HA63350 5.894 6.519 15.951 -0.9110 0.1525 -1.9052 + 272SER CB63351 5.915 6.373 16.106 0.2233 0.3454 -0.0637 + 272SER HB163352 5.892 6.265 16.122 -0.7661 0.6652 0.7387 + 272SER HB263353 5.882 6.429 16.196 -3.3592 -2.2736 0.4443 + 272SER OG63354 6.056 6.387 16.106 -0.4284 -0.1904 0.8583 + 272SER HG163355 6.085 6.337 16.030 -1.0497 -2.5017 2.0310 + 272SER C63356 5.921 6.335 15.856 0.0985 0.3567 0.2907 + 272SER OT163357 6.041 6.335 15.828 0.0336 -0.1905 -0.4012 + 272SER OT263358 5.849 6.259 15.787 0.4187 -0.5208 -0.0724 + 22ALA N63359 5.090 2.127 15.325 0.6115 -0.2089 0.3304 + 22ALA HT163360 4.993 2.163 15.326 -0.0980 -1.8437 -1.9540 + 22ALA HT263361 5.130 2.116 15.420 -0.3759 1.7611 1.0132 + 22ALA HT363362 5.082 2.032 15.283 -2.5510 -0.1280 0.5370 + 22ALA CA63363 5.170 2.220 15.230 0.3637 0.7278 0.2492 + 22ALA HA63364 5.137 2.227 15.127 -0.0458 0.8394 0.3855 + 22ALA CB63365 5.156 2.363 15.281 -0.5258 0.5781 -0.3342 + 22ALA HB163366 5.238 2.432 15.249 1.1448 -0.8207 0.7361 + 22ALA HB263367 5.175 2.361 15.390 -1.3137 -3.3987 -0.1215 + 22ALA HB363368 5.054 2.400 15.261 -0.2189 0.5174 -2.2929 + 22ALA C63369 5.314 2.181 15.229 0.4491 0.8305 -0.0150 + 22ALA O63370 5.347 2.089 15.305 -0.3305 0.1410 0.4662 + 23PRO N63371 5.402 2.236 15.146 -0.6454 0.0457 -0.1279 + 23PRO CD63372 5.374 2.311 15.028 -0.1876 0.0620 -0.3413 + 23PRO HD163373 5.336 2.407 15.068 -1.0134 -0.5393 0.3664 + 23PRO HD263374 5.297 2.262 14.964 -0.6240 0.2201 0.0596 + 23PRO CA63375 5.550 2.242 15.168 -0.5833 0.5903 0.3952 + 23PRO HA63376 5.589 2.144 15.145 0.1704 0.6519 1.3297 + 23PRO CB63377 5.608 2.335 15.062 0.1570 -0.2687 0.4063 + 23PRO HB163378 5.714 2.310 15.039 -0.3131 0.0814 -2.4008 + 23PRO HB263379 5.603 2.439 15.101 1.5629 -0.1943 0.4540 + 23PRO CG63380 5.500 2.325 14.948 -1.2170 -0.0179 0.2146 + 23PRO HG163381 5.502 2.407 14.874 0.0786 1.9707 2.3326 + 23PRO HG263382 5.517 2.232 14.890 -1.6356 0.6136 -0.9419 + 23PRO C63383 5.595 2.284 15.305 0.0016 0.2015 -0.8284 + 23PRO O63384 5.534 2.358 15.377 0.1532 0.2223 0.1812 + 24LEU N63385 5.709 2.227 15.350 -0.0853 -0.4036 0.5902 + 24LEU HN63386 5.774 2.180 15.291 0.4347 -0.4364 1.1747 + 24LEU CA63387 5.754 2.236 15.487 -0.3320 -0.8256 -0.6002 + 24LEU HA63388 5.676 2.290 15.538 -0.0298 -0.0306 -0.9535 + 24LEU CB63389 5.777 2.089 15.552 0.5549 0.2574 0.3518 + 24LEU HB163390 5.815 2.116 15.652 0.3338 -0.8854 0.7553 + 24LEU HB263391 5.860 2.043 15.494 -0.1812 0.8733 -1.2496 + 24LEU CG63392 5.654 1.997 15.566 0.4483 -0.8875 -0.3722 + 24LEU HG63393 5.602 1.988 15.469 -1.5766 0.4690 0.5235 + 24LEU CD163394 5.696 1.858 15.617 -0.7229 -0.2363 0.0522 + 24LEU HD1163395 5.743 1.864 15.717 1.7482 0.6913 -1.0874 + 24LEU HD1263396 5.762 1.812 15.541 -3.1497 -1.1981 -1.5699 + 24LEU HD1363397 5.615 1.783 15.613 0.5530 -1.7395 1.3292 + 24LEU CD263398 5.545 2.048 15.659 0.1257 -0.1563 0.2833 + 24LEU HD2163399 5.450 1.990 15.649 -1.2984 2.0534 0.3146 + 24LEU HD2263400 5.518 2.154 15.638 -2.0638 -0.3948 1.5489 + 24LEU HD2363401 5.573 2.033 15.765 -0.6010 -0.4470 0.4382 + 24LEU C63402 5.880 2.326 15.494 -0.1605 -0.7298 0.2246 + 24LEU O63403 5.926 2.370 15.600 -0.3288 -0.2384 0.9412 + 25PHE N63404 5.935 2.353 15.373 0.1046 0.0781 -0.1007 + 25PHE HN63405 5.894 2.324 15.287 1.8011 0.2553 -1.0139 + 25PHE CA63406 6.043 2.439 15.357 -0.0065 -0.0716 -0.4536 + 25PHE HA63407 6.024 2.525 15.419 1.3746 -0.1828 0.1496 + 25PHE CB63408 6.180 2.389 15.395 0.4911 -0.1941 0.3425 + 25PHE HB163409 6.165 2.331 15.489 0.4061 1.1406 1.1780 + 25PHE HB263410 6.250 2.471 15.422 -0.4349 2.2441 -3.7310 + 25PHE CG63411 6.233 2.287 15.290 0.0843 -0.5540 0.4167 + 25PHE CD163412 6.337 2.310 15.200 -0.4737 -0.1872 -0.0291 + 25PHE HD163413 6.395 2.401 15.198 0.9442 -0.9915 1.7226 + 25PHE CE163414 6.389 2.208 15.125 0.4635 0.5255 -0.7801 + 25PHE HE163415 6.477 2.232 15.068 1.0491 1.1724 0.3774 + 25PHE CZ63416 6.339 2.080 15.137 0.2385 0.3912 0.0269 + 25PHE HZ63417 6.379 1.999 15.078 -1.6315 0.3172 -1.2384 + 25PHE CD263418 6.165 2.169 15.283 0.2524 0.3341 -0.1433 + 25PHE HD263419 6.076 2.156 15.342 -0.5626 0.2586 -1.3407 + 25PHE CE263420 6.214 2.064 15.213 -0.0305 -1.0701 0.5285 + 25PHE HE263421 6.170 1.966 15.209 -0.0789 -1.0300 -2.5069 + 25PHE C63422 6.043 2.483 15.211 0.3796 -0.6632 -0.0810 + 25PHE O63423 5.997 2.411 15.124 0.4408 0.1220 0.1771 + 26ASP N63424 6.093 2.603 15.182 -0.6530 -0.1713 0.3328 + 26ASP HN63425 6.142 2.653 15.253 0.0426 -0.0111 -0.2450 + 26ASP CA63426 6.094 2.663 15.050 0.2022 -0.1932 0.1156 + 26ASP HA63427 6.035 2.605 14.981 -3.3620 2.4442 0.6643 + 26ASP CB63428 6.024 2.801 15.048 0.6583 -0.0255 0.1444 + 26ASP HB163429 6.035 2.862 14.956 -1.0674 2.4885 1.5047 + 26ASP HB263430 6.076 2.866 15.121 1.6795 0.4385 -0.9708 + 26ASP CG63431 5.873 2.810 15.079 -0.2884 -1.4723 -0.3023 + 26ASP OD163432 5.820 2.926 15.087 -0.3489 -0.4238 -0.0167 + 26ASP OD263433 5.808 2.708 15.102 -0.1258 0.3305 0.4438 + 26ASP C63434 6.235 2.664 14.998 -0.7389 0.4978 -0.2178 + 26ASP O63435 6.329 2.644 15.073 -0.4261 -0.0458 -0.6984 + 27VAL N63436 6.250 2.693 14.868 -0.7932 -0.5289 0.3872 + 27VAL HN63437 6.170 2.704 14.809 -0.3584 2.9989 0.2759 + 27VAL CA63438 6.388 2.713 14.817 0.4154 0.1394 1.2438 + 27VAL HA63439 6.440 2.619 14.820 -0.6576 -0.4929 0.7693 + 27VAL CB63440 6.377 2.748 14.664 -0.3081 -0.0288 0.1060 + 27VAL HB63441 6.476 2.779 14.625 0.6939 -3.9947 -0.9501 + 27VAL CG163442 6.362 2.612 14.589 -0.2051 -0.6779 -0.3588 + 27VAL HG1163443 6.288 2.544 14.635 1.0168 -1.2720 0.8185 + 27VAL HG1263444 6.462 2.565 14.601 0.8881 1.2555 -1.4840 + 27VAL HG1363445 6.334 2.644 14.486 -0.1238 -0.1852 -0.2332 + 27VAL CG263446 6.258 2.846 14.627 -0.9780 -0.8473 -0.6004 + 27VAL HG2163447 6.238 2.845 14.517 -1.3589 0.1844 -0.5554 + 27VAL HG2263448 6.293 2.944 14.666 -1.7752 -1.6605 2.4103 + 27VAL HG2363449 6.164 2.823 14.682 -0.6678 -0.6169 0.0233 + 27VAL C63450 6.469 2.821 14.886 0.2031 -0.3677 -0.1203 + 27VAL O63451 6.590 2.816 14.897 -0.1920 -0.0398 -0.6911 + 28GLY N63452 6.403 2.924 14.950 -0.6125 0.4347 0.4660 + 28GLY HN63453 6.310 2.945 14.919 -0.3576 0.0518 -0.5932 + 28GLY CA63454 6.474 3.018 15.035 -1.1195 -0.4025 -0.2878 + 28GLY HA163455 6.410 3.096 15.074 1.1313 1.2306 0.2965 + 28GLY HA263456 6.559 3.058 14.981 -0.0769 -0.3420 1.3368 + 28GLY C63457 6.544 2.950 15.160 0.3384 0.0996 0.5237 + 28GLY O63458 6.625 3.004 15.233 0.4072 0.4071 0.4239 + 29GLU N63459 6.501 2.825 15.194 -0.0165 0.2992 -0.5048 + 29GLU HN63460 6.422 2.784 15.148 -0.6000 1.1514 -0.2840 + 29GLU CA63461 6.563 2.745 15.301 0.2709 0.0492 0.0764 + 29GLU HA63462 6.609 2.815 15.370 -1.3126 0.0237 1.2143 + 29GLU CB63463 6.458 2.673 15.386 0.3202 0.6231 0.0396 + 29GLU HB163464 6.510 2.601 15.454 -2.2908 -2.3426 -0.8785 + 29GLU HB263465 6.394 2.621 15.312 0.1834 3.4638 -2.0009 + 29GLU CG63466 6.382 2.765 15.479 -0.3789 0.4123 -0.3286 + 29GLU HG163467 6.458 2.833 15.522 1.5183 -2.3424 1.0111 + 29GLU HG263468 6.342 2.712 15.569 0.3646 3.0131 1.6526 + 29GLU CD63469 6.265 2.832 15.406 -0.0032 0.5299 0.0621 + 29GLU OE163470 6.166 2.761 15.394 -0.2209 -0.2615 0.5181 + 29GLU OE263471 6.277 2.948 15.361 0.2974 -0.2950 -0.6058 + 29GLU C63472 6.671 2.656 15.240 0.4098 0.3777 -0.1748 + 29GLU O63473 6.754 2.599 15.311 -0.2708 -0.0344 -0.5033 + 30LEU N63474 6.686 2.665 15.108 0.1621 -0.0006 -0.1528 + 30LEU HN63475 6.631 2.717 15.043 1.2989 -0.3588 -1.4532 + 30LEU CA63476 6.798 2.609 15.041 -0.9145 -0.6341 -0.2366 + 30LEU HA63477 6.860 2.545 15.103 -2.2929 -0.2049 1.6742 + 30LEU CB63478 6.754 2.524 14.916 -0.5211 -0.5698 0.1939 + 30LEU HB163479 6.850 2.506 14.861 -0.7281 -2.8081 0.4697 + 30LEU HB263480 6.685 2.580 14.850 0.6222 0.1972 -0.3838 + 30LEU CG63481 6.682 2.397 14.948 -0.4432 -0.6645 -0.6901 + 30LEU HG63482 6.608 2.420 15.028 0.0743 1.8065 -0.8428 + 30LEU CD163483 6.603 2.348 14.826 -0.1178 0.3523 -0.2215 + 30LEU HD1163484 6.524 2.423 14.803 -0.7274 -0.3465 -0.4325 + 30LEU HD1263485 6.563 2.245 14.837 0.4960 0.3142 2.4043 + 30LEU HD1363486 6.669 2.349 14.736 -0.8661 -2.2754 -0.8684 + 30LEU CD263487 6.779 2.287 15.005 -0.5918 0.7612 -0.6237 + 30LEU HD2163488 6.843 2.311 15.092 -0.9259 1.4025 -0.5546 + 30LEU HD2263489 6.843 2.257 14.919 -0.9086 1.0747 -0.9673 + 30LEU HD2363490 6.713 2.208 15.048 -0.2282 1.4839 1.3673 + 30LEU C63491 6.894 2.723 14.995 -0.8386 -0.5016 -0.1764 + 30LEU O63492 6.993 2.693 14.929 -0.1316 0.2620 0.3345 + 31LYS N63493 6.868 2.854 15.034 -0.1345 0.2957 -0.1072 + 31LYS HN63494 6.778 2.868 15.074 -0.8070 -1.8759 -0.7226 + 31LYS CA63495 6.959 2.968 15.014 0.5354 0.5796 -0.4141 + 31LYS HA63496 7.026 2.941 14.934 -1.5608 -0.9098 -1.7513 + 31LYS CB63497 6.880 3.098 14.968 -0.3661 -0.1382 -0.0891 + 31LYS HB163498 6.951 3.183 14.975 0.9438 -1.1746 -0.3430 + 31LYS HB263499 6.798 3.102 15.043 -0.2648 -1.6065 0.1504 + 31LYS CG63500 6.826 3.097 14.819 -0.4469 -0.4461 0.6823 + 31LYS HG163501 6.761 3.187 14.807 0.3859 0.1043 0.1936 + 31LYS HG263502 6.754 3.015 14.800 -0.8221 0.2800 -1.3029 + 31LYS CD63503 6.945 3.089 14.715 0.7082 0.2724 -0.4607 + 31LYS HD163504 6.998 2.991 14.714 -2.4864 -1.5883 -1.1981 + 31LYS HD263505 7.030 3.160 14.726 0.7276 0.2509 -0.4693 + 31LYS CE63506 6.892 3.092 14.565 0.0628 -0.4658 0.4409 + 31LYS HE163507 6.864 3.195 14.537 -1.2565 -0.3098 2.1626 + 31LYS HE263508 6.809 3.023 14.539 -1.1108 0.1413 2.3589 + 31LYS NZ63509 7.005 3.055 14.471 0.2575 0.5861 -0.1347 + 31LYS HZ163510 7.032 2.956 14.485 -0.9786 0.0974 -1.0662 + 31LYS HZ263511 7.087 3.119 14.482 2.4649 -1.8892 -1.0732 + 31LYS HZ363512 6.969 3.065 14.374 1.7332 0.1937 -0.7596 + 31LYS C63513 7.039 2.991 15.143 -0.3216 0.5554 -0.0747 + 31LYS O63514 7.019 3.085 15.217 -0.3189 -0.6557 0.2926 + 32LEU N63515 7.122 2.890 15.170 0.3473 0.4077 -0.2616 + 32LEU HN63516 7.146 2.823 15.101 -0.3378 -1.9432 1.6399 + 32LEU CA63517 7.174 2.860 15.299 -0.1470 -0.4276 0.1057 + 32LEU HA63518 7.098 2.840 15.373 2.0211 -0.5481 2.4440 + 32LEU CB63519 7.255 2.735 15.278 -0.1869 0.7407 -0.5540 + 32LEU HB163520 7.310 2.714 15.372 0.4237 2.4886 -0.4853 + 32LEU HB263521 7.327 2.760 15.197 -0.6524 3.7933 -0.1564 + 32LEU CG63522 7.175 2.610 15.247 0.3190 0.1150 -0.6522 + 32LEU HG63523 7.109 2.629 15.159 -1.6697 -4.6890 -0.5241 + 32LEU CD163524 7.276 2.499 15.204 -0.9850 0.0639 -0.3151 + 32LEU HD1163525 7.214 2.419 15.158 0.0371 0.0890 -1.8159 + 32LEU HD1263526 7.332 2.470 15.295 -0.2248 -0.2980 -0.8878 + 32LEU HD1363527 7.348 2.541 15.130 0.3728 -0.6885 0.5350 + 32LEU CD263528 7.082 2.560 15.362 -0.3143 0.5889 -0.3518 + 32LEU HD2163529 7.137 2.546 15.458 1.9165 2.6066 -1.2253 + 32LEU HD2263530 7.030 2.469 15.326 -1.0724 0.4791 0.9418 + 32LEU HD2363531 6.999 2.627 15.393 1.0936 1.1001 2.7746 + 32LEU C63532 7.257 2.971 15.369 0.6099 -0.2659 0.3829 + 32LEU O63533 7.246 2.990 15.490 -0.1691 0.4502 -0.1237 + 33TRP N63534 7.349 3.040 15.292 -0.0537 0.3216 -0.0874 + 33TRP HN63535 7.352 3.017 15.195 -0.8764 -0.2112 0.0052 + 33TRP CA63536 7.451 3.126 15.332 0.0251 0.2519 -0.0251 + 33TRP HA63537 7.510 3.071 15.404 -0.8353 -0.9235 -0.1904 + 33TRP CB63538 7.545 3.155 15.217 0.1636 0.6582 0.1003 + 33TRP HB163539 7.492 3.190 15.125 -0.3929 -1.4011 -0.4005 + 33TRP HB263540 7.584 3.055 15.189 -1.5245 -0.3631 1.2457 + 33TRP CG63541 7.665 3.245 15.249 0.3048 0.4747 0.7067 + 33TRP CD163542 7.790 3.205 15.285 -0.3670 -0.3553 0.2174 + 33TRP HD163543 7.837 3.108 15.278 -2.0316 -1.0638 -3.3808 + 33TRP NE163544 7.866 3.313 15.305 0.2685 -0.1776 -0.3108 + 33TRP HE163545 7.951 3.320 15.354 0.9329 0.4515 -1.5027 + 33TRP CE263546 7.791 3.422 15.294 0.8328 0.2017 0.3711 + 33TRP CD263547 7.662 3.386 15.259 -0.3795 -0.6053 -0.4257 + 33TRP CE363548 7.566 3.488 15.244 -0.7479 -0.1924 0.2790 + 33TRP HE363549 7.470 3.459 15.206 -1.0654 -0.7577 1.4633 + 33TRP CZ363550 7.601 3.624 15.269 -0.3957 0.4132 0.3136 + 33TRP HZ363551 7.533 3.705 15.247 -0.6502 0.1716 0.2109 + 33TRP CZ263552 7.828 3.554 15.309 -0.4278 -0.4442 -0.1385 + 33TRP HZ263553 7.930 3.580 15.336 -0.9422 -0.2651 1.7441 + 33TRP CH263554 7.729 3.656 15.311 -0.5062 0.5806 -0.3693 + 33TRP HH263555 7.749 3.762 15.306 0.5532 0.4293 0.3446 + 33TRP C63556 7.394 3.255 15.395 -0.1434 0.4917 -0.1620 + 33TRP O63557 7.436 3.309 15.500 -0.2119 -0.2652 0.5840 + 34SER N63558 7.285 3.311 15.336 0.8740 -0.2613 0.1752 + 34SER HN63559 7.261 3.293 15.241 0.8264 -0.6221 0.2540 + 34SER CA63560 7.208 3.413 15.406 0.5179 -0.0826 -0.3560 + 34SER HA63561 7.275 3.474 15.464 0.9423 -1.0540 0.2081 + 34SER CB63562 7.135 3.509 15.311 0.3117 -0.5184 -0.4622 + 34SER HB163563 7.043 3.459 15.275 -0.3092 -2.5278 3.3855 + 34SER HB263564 7.203 3.527 15.224 0.0162 0.4406 -0.5041 + 34SER OG63565 7.102 3.633 15.379 0.3004 0.1515 0.0354 + 34SER HG163566 7.008 3.640 15.397 0.2967 1.2897 -0.3681 + 34SER C63567 7.100 3.352 15.502 0.0892 -0.6464 0.0806 + 34SER O63568 7.075 3.417 15.609 -0.2183 -0.7196 0.4866 + 35PHE N63569 7.044 3.233 15.476 0.3771 0.3567 -0.2635 + 35PHE HN63570 7.063 3.187 15.389 0.9597 -2.0644 1.0535 + 35PHE CA63571 6.951 3.176 15.574 0.7885 0.2218 0.7201 + 35PHE HA63572 6.866 3.242 15.582 1.9291 2.1486 -1.6334 + 35PHE CB63573 6.881 3.049 15.509 0.5914 0.9599 0.0630 + 35PHE HB163574 6.963 2.986 15.467 0.8012 1.4289 -0.2368 + 35PHE HB263575 6.802 3.085 15.439 0.5865 1.9249 0.5471 + 35PHE CG63576 6.804 2.957 15.605 0.0791 1.0978 -0.1011 + 35PHE CD163577 6.725 3.015 15.703 0.6576 -0.6112 -0.3208 + 35PHE HD163578 6.729 3.122 15.714 0.7231 -0.8268 2.2891 + 35PHE CE163579 6.654 2.929 15.791 0.1904 0.7573 0.0200 + 35PHE HE163580 6.598 2.977 15.869 -0.5778 2.3039 -1.4169 + 35PHE CZ63581 6.663 2.788 15.781 0.5271 -0.6069 -0.4946 + 35PHE HZ63582 6.605 2.719 15.840 2.7475 -2.4205 -0.3223 + 35PHE CD263583 6.799 2.815 15.588 0.2977 -0.0913 0.1474 + 35PHE HD263584 6.851 2.773 15.503 -0.5385 0.4846 -0.6794 + 35PHE CE263585 6.730 2.731 15.674 -0.5367 0.2283 0.1777 + 35PHE HE263586 6.712 2.628 15.649 -2.7592 0.2723 1.3877 + 35PHE C63587 7.016 3.151 15.711 -0.5938 0.1368 0.0688 + 35PHE O63588 6.976 3.202 15.815 -0.1211 0.6336 0.7197 + 36PHE N63589 7.135 3.090 15.713 0.1638 -0.1781 0.6272 + 36PHE HN63590 7.162 3.041 15.630 -0.0307 -0.1451 0.5427 + 36PHE CA63591 7.224 3.084 15.832 0.5441 -0.4049 0.6715 + 36PHE HA63592 7.167 3.040 15.912 0.6679 0.9193 1.5120 + 36PHE CB63593 7.347 3.003 15.790 -0.1431 -0.2480 -0.1915 + 36PHE HB163594 7.382 3.031 15.688 -2.4942 0.8578 -0.7513 + 36PHE HB263595 7.314 2.899 15.772 0.6001 -0.9682 2.2650 + 36PHE CG63596 7.449 3.000 15.899 -0.2396 0.7801 0.3803 + 36PHE CD163597 7.424 2.932 16.018 -0.1472 0.2936 1.0462 + 36PHE HD163598 7.325 2.911 16.054 0.3958 -0.8387 1.9475 + 36PHE CE163599 7.518 2.928 16.119 0.1260 -1.1519 0.1760 + 36PHE HE163600 7.485 2.899 16.218 -0.2412 -1.4656 -0.0316 + 36PHE CZ63601 7.641 2.989 16.099 -0.4187 -0.9877 -0.1745 + 36PHE HZ63602 7.710 3.004 16.180 -0.3102 -1.4254 -0.1838 + 36PHE CD263603 7.578 3.052 15.876 -0.0326 0.2065 -0.1182 + 36PHE HD263604 7.603 3.098 15.782 -1.8611 1.4544 -0.0336 + 36PHE CE263605 7.679 3.032 15.972 -0.0322 0.3079 0.6059 + 36PHE HE263606 7.774 3.078 15.951 -0.1558 -0.7986 -3.0266 + 36PHE C63607 7.256 3.222 15.894 -0.9815 -0.4348 0.5846 + 36PHE O63608 7.245 3.245 16.014 0.0421 -0.0153 -0.2043 + 37ARG N63609 7.293 3.324 15.813 0.2442 -0.4033 0.0626 + 37ARG HN63610 7.313 3.312 15.716 -0.3182 -0.4154 -0.0533 + 37ARG CA63611 7.303 3.463 15.862 0.4264 1.1704 -0.5804 + 37ARG HA63612 7.368 3.459 15.948 -0.2512 -3.6476 -0.0209 + 37ARG CB63613 7.374 3.552 15.755 -0.6632 0.4977 -0.3468 + 37ARG HB163614 7.361 3.660 15.773 1.6394 1.0063 -1.4366 + 37ARG HB263615 7.335 3.525 15.654 2.3741 -1.6720 -1.0816 + 37ARG CG63616 7.528 3.520 15.754 -0.0025 -0.8158 0.5351 + 37ARG HG163617 7.527 3.409 15.759 -0.7639 -0.7636 2.7666 + 37ARG HG263618 7.574 3.561 15.846 0.0795 -1.7641 0.9189 + 37ARG CD63619 7.606 3.573 15.634 -0.4843 0.1929 0.7407 + 37ARG HD163620 7.612 3.684 15.630 0.0653 0.2344 2.1640 + 37ARG HD263621 7.575 3.530 15.537 3.7023 0.0824 -0.7427 + 37ARG NE63622 7.747 3.525 15.659 0.0014 -0.5646 0.1810 + 37ARG HE63623 7.808 3.574 15.720 -1.6365 0.3907 1.1287 + 37ARG CZ63624 7.786 3.400 15.634 0.0854 0.0242 0.1343 + 37ARG NH163625 7.912 3.376 15.646 0.0678 -0.0099 0.0927 + 37ARG HH1163626 7.981 3.446 15.629 0.5433 -0.7433 -1.0397 + 37ARG HH1263627 7.945 3.284 15.627 -0.0409 -0.6899 2.7277 + 37ARG NH263628 7.702 3.303 15.603 0.6595 0.1750 -0.6373 + 37ARG HH2163629 7.607 3.333 15.594 1.0885 2.2041 0.9442 + 37ARG HH2263630 7.723 3.207 15.588 0.6938 -0.3997 2.4922 + 37ARG C63631 7.175 3.517 15.931 -0.8859 -0.1153 0.5446 + 37ARG O63632 7.186 3.588 16.027 -0.3090 0.2202 0.1329 + 38ALA N63633 7.055 3.475 15.881 0.4323 -0.4560 0.2186 + 38ALA HN63634 7.052 3.416 15.800 1.1191 0.9597 -0.8865 + 38ALA CA63635 6.928 3.507 15.932 -0.5995 -0.0366 0.1208 + 38ALA HA63636 6.923 3.614 15.947 -1.0169 0.0991 -0.9108 + 38ALA CB63637 6.815 3.466 15.833 0.4815 0.5147 -1.1674 + 38ALA HB163638 6.836 3.503 15.730 0.8815 -1.2087 -1.7340 + 38ALA HB263639 6.719 3.503 15.875 0.7872 1.2467 -1.0938 + 38ALA HB363640 6.821 3.355 15.825 0.9979 0.5458 -1.2219 + 38ALA C63641 6.903 3.445 16.072 -0.3530 -1.3433 0.3195 + 38ALA O63642 6.839 3.512 16.160 0.1751 -0.3316 0.8922 + 39LEU N63643 6.951 3.322 16.093 0.0432 0.1156 0.0767 + 39LEU HN63644 6.996 3.278 16.016 0.4312 1.4987 -0.5084 + 39LEU CA63645 6.951 3.244 16.216 0.1198 -0.0802 0.1366 + 39LEU HA63646 6.853 3.259 16.259 -0.2134 0.0116 -0.6389 + 39LEU CB63647 6.980 3.087 16.200 -0.5843 -0.8355 0.3257 + 39LEU HB163648 6.976 3.043 16.302 -1.3907 1.0285 1.1427 + 39LEU HB263649 7.084 3.072 16.165 -1.0624 0.3584 -1.7379 + 39LEU CG63650 6.885 3.020 16.101 -0.4960 0.3745 0.6616 + 39LEU HG63651 6.876 3.077 16.007 1.0680 0.1560 0.3544 + 39LEU CD163652 6.929 2.874 16.077 -0.2114 -0.1245 0.0058 + 39LEU HD1163653 6.872 2.829 15.993 -0.2384 -1.1420 0.5599 + 39LEU HD1263654 6.915 2.819 16.172 -1.4212 2.6318 1.5331 + 39LEU HD1363655 7.035 2.860 16.046 -0.4791 0.2596 -1.1578 + 39LEU CD263656 6.741 3.017 16.153 0.8482 -0.3271 -0.1401 + 39LEU HD2163657 6.699 3.120 16.154 2.9090 0.6537 3.0393 + 39LEU HD2263658 6.736 2.970 16.254 -1.4196 -0.5067 -0.2913 + 39LEU HD2363659 6.674 2.959 16.086 0.6902 -1.5680 1.0449 + 39LEU C63660 7.032 3.305 16.330 0.1136 0.2475 0.2709 + 39LEU O63661 6.981 3.338 16.440 0.2327 0.1501 -0.1418 + 40ILE N63662 7.151 3.349 16.296 0.4356 -0.0150 0.4127 + 40ILE HN63663 7.181 3.343 16.201 -1.0316 -4.0686 0.0021 + 40ILE CA63664 7.236 3.434 16.379 0.2513 0.3306 0.3627 + 40ILE HA63665 7.245 3.391 16.478 0.7513 0.2857 0.2967 + 40ILE CB63666 7.376 3.441 16.316 0.1461 1.0879 -0.5376 + 40ILE HB63667 7.367 3.443 16.206 1.3531 0.9234 -0.6474 + 40ILE CG263668 7.460 3.568 16.354 0.0865 -0.5206 -0.9426 + 40ILE HG2163669 7.560 3.557 16.309 0.6303 -1.2657 0.3778 + 40ILE HG2263670 7.465 3.574 16.465 -0.7651 -1.3690 -0.8399 + 40ILE HG2363671 7.413 3.658 16.309 -1.1391 -0.3632 0.5381 + 40ILE CG163672 7.471 3.322 16.348 0.7046 0.1161 -0.2524 + 40ILE HG1163673 7.481 3.315 16.458 -2.6073 -2.3805 0.0635 + 40ILE HG1263674 7.573 3.346 16.310 1.7070 2.3035 3.4193 + 40ILE CD63675 7.428 3.185 16.293 0.0961 -0.5141 -0.6793 + 40ILE HD163676 7.328 3.159 16.331 -0.0542 1.3495 0.2951 + 40ILE HD263677 7.505 3.107 16.314 0.4203 0.1974 0.9305 + 40ILE HD363678 7.419 3.202 16.183 0.2206 3.1163 -0.2489 + 40ILE C63679 7.182 3.573 16.417 -0.3986 0.0124 0.5157 + 40ILE O63680 7.208 3.623 16.525 0.2964 0.0682 0.0739 + 41ALA N63681 7.115 3.646 16.327 -0.1697 -0.6621 0.1289 + 41ALA HN63682 7.113 3.602 16.238 -0.8404 -1.1825 0.3873 + 41ALA CA63683 7.054 3.776 16.347 0.4047 -0.3750 -0.7744 + 41ALA HA63684 7.129 3.845 16.383 0.4913 -1.1821 0.7088 + 41ALA CB63685 7.007 3.813 16.202 -0.0510 0.2508 0.6176 + 41ALA HB163686 6.955 3.910 16.187 -1.1669 -0.4787 -0.3473 + 41ALA HB263687 6.950 3.733 16.151 -1.2743 1.0449 0.7137 + 41ALA HB363688 7.098 3.820 16.139 -1.4744 0.7329 -1.4627 + 41ALA C63689 6.941 3.771 16.451 0.0042 -0.0551 0.6364 + 41ALA O63690 6.938 3.857 16.527 0.0063 -0.3246 -0.6696 + 42GLU N63691 6.849 3.669 16.448 -0.2086 -0.4516 -0.1182 + 42GLU HN63692 6.834 3.619 16.363 -0.0287 2.9380 -2.3081 + 42GLU CA63693 6.765 3.634 16.566 -0.5761 0.8139 0.2555 + 42GLU HA63694 6.712 3.723 16.594 1.4409 2.3325 -0.4679 + 42GLU CB63695 6.674 3.515 16.533 0.0387 0.6340 -0.2989 + 42GLU HB163696 6.600 3.490 16.611 1.3019 -1.5747 0.2761 + 42GLU HB263697 6.725 3.418 16.513 -2.6202 -0.4826 -2.4013 + 42GLU CG63698 6.581 3.549 16.409 -0.1288 -0.1699 -0.7137 + 42GLU HG163699 6.516 3.462 16.389 1.4160 -1.1674 -1.6601 + 42GLU HG263700 6.635 3.577 16.316 -0.5938 -0.4063 -1.0560 + 42GLU CD63701 6.485 3.668 16.440 0.5314 0.1159 -0.0344 + 42GLU OE163702 6.442 3.668 16.562 -0.0224 0.7112 0.0652 + 42GLU OE263703 6.450 3.750 16.356 -0.0452 0.4642 0.4242 + 42GLU C63704 6.829 3.594 16.699 -0.0065 -0.2778 0.7271 + 42GLU O63705 6.795 3.642 16.807 -0.1115 -0.0522 -0.2939 + 43PHE N63706 6.937 3.514 16.691 0.0306 0.5080 0.0922 + 43PHE HN63707 6.959 3.474 16.603 0.8881 0.1775 0.4508 + 43PHE CA63708 7.009 3.468 16.804 0.1175 -0.4408 0.2851 + 43PHE HA63709 6.935 3.421 16.867 -0.0853 -1.4550 -0.6848 + 43PHE CB63710 7.110 3.357 16.768 0.2825 -0.1078 0.8441 + 43PHE HB163711 7.168 3.393 16.680 -0.7611 -2.0983 -0.7385 + 43PHE HB263712 7.068 3.257 16.748 0.6952 -0.4566 1.6686 + 43PHE CG63713 7.220 3.334 16.870 0.0134 0.4981 0.2168 + 43PHE CD163714 7.180 3.281 16.990 0.1210 0.0188 0.8482 + 43PHE HD163715 7.076 3.255 16.997 0.0604 0.3448 1.1880 + 43PHE CE163716 7.269 3.271 17.098 0.0495 -0.0584 0.6167 + 43PHE HE163717 7.241 3.227 17.192 -1.1068 0.3456 0.4729 + 43PHE CZ63718 7.407 3.298 17.073 -0.1267 0.6516 -0.5864 + 43PHE HZ63719 7.486 3.267 17.140 0.3837 1.7094 -0.6786 + 43PHE CD263720 7.356 3.375 16.847 -0.5291 -0.1316 0.2819 + 43PHE HD263721 7.391 3.423 16.757 -1.3260 0.5737 0.3376 + 43PHE CE263722 7.450 3.353 16.949 0.3246 0.0246 -0.5227 + 43PHE HE263723 7.552 3.388 16.944 0.4400 1.3018 4.6615 + 43PHE C63724 7.078 3.584 16.883 0.7452 -0.0314 0.9990 + 43PHE O63725 7.056 3.599 17.003 -0.5447 -0.2948 0.8592 + 44ILE N63726 7.151 3.674 16.809 0.2915 -0.1328 0.0275 + 44ILE HN63727 7.157 3.648 16.713 -0.8446 -1.7033 0.3412 + 44ILE CA63728 7.204 3.791 16.864 0.3557 -0.2227 0.1378 + 44ILE HA63729 7.250 3.753 16.955 -1.1308 -0.5143 0.8015 + 44ILE CB63730 7.316 3.857 16.769 0.2059 0.1864 -0.4543 + 44ILE HB63731 7.267 3.889 16.674 3.3649 2.9901 -1.3172 + 44ILE CG263732 7.375 3.982 16.847 0.1655 -0.1160 0.7940 + 44ILE HG2163733 7.395 3.950 16.951 0.3233 0.1431 0.8448 + 44ILE HG2263734 7.309 4.072 16.846 0.1406 -0.1344 0.4606 + 44ILE HG2363735 7.473 4.009 16.803 0.2141 -0.2027 0.8511 + 44ILE CG163736 7.441 3.765 16.729 -0.1744 0.0141 0.6904 + 44ILE HG1163737 7.517 3.822 16.672 -0.6321 -0.5164 -0.4826 + 44ILE HG1263738 7.403 3.686 16.661 -2.3597 -0.2757 2.1384 + 44ILE CD63739 7.511 3.698 16.844 -0.0987 -0.1977 0.0897 + 44ILE HD163740 7.562 3.769 16.913 1.7860 -1.7509 0.3930 + 44ILE HD263741 7.591 3.630 16.810 0.1655 0.0611 0.1880 + 44ILE HD363742 7.436 3.641 16.903 -2.2003 0.4901 -1.7762 + 44ILE C63743 7.099 3.896 16.907 0.5646 0.0677 0.6892 + 44ILE O63744 7.104 3.957 17.014 0.5178 0.3448 0.8301 + 45ALA N63745 6.994 3.917 16.827 -0.5780 -0.1076 -0.3100 + 45ALA HN63746 6.991 3.866 16.741 1.5312 0.5522 -0.8313 + 45ALA CA63747 6.895 4.022 16.857 -0.3144 -0.1023 -0.1375 + 45ALA HA63748 6.949 4.115 16.870 -0.0196 0.0305 -2.0651 + 45ALA CB63749 6.799 4.046 16.746 -0.0286 -0.8037 -1.0694 + 45ALA HB163750 6.736 3.955 16.733 -1.4011 -0.2678 1.2581 + 45ALA HB263751 6.865 4.062 16.659 1.7238 0.2939 0.3932 + 45ALA HB363752 6.723 4.127 16.752 -0.7658 -1.5259 -0.1953 + 45ALA C63753 6.812 3.984 16.983 0.1260 -0.3630 0.4964 + 45ALA O63754 6.779 4.067 17.074 0.2108 -0.4415 0.0596 + 46THR N63755 6.776 3.852 16.995 -0.1533 -0.3855 0.0256 + 46THR HN63756 6.801 3.787 16.924 -0.4583 2.1188 -2.5779 + 46THR CA63757 6.714 3.796 17.115 0.2107 0.5552 -0.2432 + 46THR HA63758 6.626 3.857 17.129 1.4754 2.0923 1.4864 + 46THR CB63759 6.666 3.654 17.111 0.0993 -0.0553 -0.0110 + 46THR HB63760 6.756 3.588 17.108 0.2593 0.1219 0.7361 + 46THR OG163761 6.590 3.635 16.994 -0.7101 0.3225 0.1214 + 46THR HG163762 6.648 3.626 16.917 -2.9299 0.5599 -1.6733 + 46THR CG263763 6.584 3.617 17.233 -0.1289 0.0499 -0.3361 + 46THR HG2163764 6.503 3.688 17.258 2.5875 3.2479 0.1964 + 46THR HG2263765 6.638 3.595 17.327 -1.2857 0.0596 0.3431 + 46THR HG2363766 6.533 3.521 17.207 0.1647 -0.6363 1.4944 + 46THR C63767 6.804 3.806 17.236 0.0065 0.0064 0.0697 + 46THR O63768 6.754 3.841 17.337 0.3140 -0.3297 -0.5722 + 47LEU N63769 6.941 3.783 17.229 -0.5191 -0.0037 0.0100 + 47LEU HN63770 6.984 3.755 17.144 0.6099 1.8338 -0.0757 + 47LEU CA63771 7.039 3.795 17.340 -0.2687 -0.9773 0.0297 + 47LEU HA63772 7.017 3.744 17.432 1.7278 1.9516 2.3174 + 47LEU CB63773 7.174 3.758 17.283 -0.2723 0.0492 -0.1462 + 47LEU HB163774 7.212 3.822 17.200 -0.4536 1.3772 0.7678 + 47LEU HB263775 7.152 3.654 17.249 -2.0326 0.7633 -1.3220 + 47LEU CG63776 7.295 3.746 17.369 -0.3359 0.0874 -0.5592 + 47LEU HG63777 7.261 3.701 17.465 -1.5754 -0.2181 -1.1222 + 47LEU CD163778 7.390 3.658 17.285 -1.2427 0.0458 1.0612 + 47LEU HD1163779 7.421 3.715 17.195 2.1223 -1.2579 1.2438 + 47LEU HD1263780 7.350 3.559 17.254 1.0454 -0.8401 0.6805 + 47LEU HD1363781 7.484 3.640 17.342 -0.3189 -0.2728 -0.5030 + 47LEU CD263782 7.373 3.876 17.404 -0.6068 -0.2342 0.9569 + 47LEU HD2163783 7.403 3.926 17.310 0.7776 1.6348 2.3138 + 47LEU HD2263784 7.460 3.849 17.467 -1.6524 -1.3094 2.0000 + 47LEU HD2363785 7.311 3.949 17.460 -0.9609 1.2550 -1.2649 + 47LEU C63786 7.053 3.942 17.378 -0.5323 -0.4075 -0.1803 + 47LEU O63787 7.047 3.974 17.497 0.0570 -0.0897 0.1466 + 48LEU N63788 7.046 4.033 17.283 -0.4041 0.0941 -0.0392 + 48LEU HN63789 7.043 4.010 17.186 0.0642 0.9153 -0.2613 + 48LEU CA63790 7.060 4.174 17.315 0.2152 -0.0469 0.3557 + 48LEU HA63791 7.150 4.192 17.372 1.9927 -3.0320 -1.2549 + 48LEU CB63792 7.091 4.263 17.183 -0.7355 0.6672 0.2284 + 48LEU HB163793 7.100 4.363 17.231 -2.0956 0.6399 0.5977 + 48LEU HB263794 7.006 4.257 17.112 -1.8930 0.2318 1.5972 + 48LEU CG63795 7.227 4.244 17.113 -0.1723 -0.3470 0.8929 + 48LEU HG63796 7.245 4.138 17.084 0.1404 -0.4076 1.3045 + 48LEU CD163797 7.226 4.322 16.980 1.2713 0.2493 -0.4981 + 48LEU HD1163798 7.328 4.308 16.938 1.4402 1.0650 -0.3719 + 48LEU HD1263799 7.221 4.430 17.003 2.0265 -0.1008 1.5180 + 48LEU HD1363800 7.144 4.295 16.909 1.0257 -0.0951 -0.0864 + 48LEU CD263801 7.346 4.284 17.206 0.6727 -0.2445 -0.1909 + 48LEU HD2163802 7.444 4.262 17.159 0.8112 -1.3361 0.5921 + 48LEU HD2263803 7.333 4.212 17.289 -1.1317 0.1897 -0.0492 + 48LEU HD2363804 7.344 4.388 17.246 0.5381 0.3797 -1.7596 + 48LEU C63805 6.929 4.227 17.385 0.3424 -0.0493 -0.0271 + 48LEU O63806 6.937 4.294 17.486 -0.4384 0.2904 0.4088 + 49PHE N63807 6.813 4.185 17.332 0.5132 0.2023 0.2067 + 49PHE HN63808 6.812 4.145 17.241 0.4154 2.4290 -0.8266 + 49PHE CA63809 6.685 4.213 17.395 -0.1866 -0.4415 0.8933 + 49PHE HA63810 6.664 4.318 17.410 0.6880 -0.4389 2.3655 + 49PHE CB63811 6.577 4.147 17.316 -0.2041 0.7097 -1.7059 + 49PHE HB163812 6.596 4.038 17.317 -2.2697 0.2894 0.6007 + 49PHE HB263813 6.596 4.175 17.210 -1.5896 -0.1165 -2.1943 + 49PHE CG63814 6.429 4.172 17.351 -0.0332 0.0796 0.1546 + 49PHE CD163815 6.387 4.302 17.371 0.1472 -0.4417 -0.2167 + 49PHE HD163816 6.459 4.382 17.374 0.6290 -0.8887 2.1024 + 49PHE CE163817 6.254 4.338 17.384 0.2505 -0.0004 -0.3434 + 49PHE HE163818 6.235 4.444 17.394 3.0704 0.5994 -0.5284 + 49PHE CZ63819 6.156 4.240 17.379 -0.0540 0.2638 -0.2772 + 49PHE HZ63820 6.051 4.267 17.383 0.7105 3.8120 -0.7875 + 49PHE CD263821 6.329 4.073 17.344 -0.8617 -0.1776 -0.1568 + 49PHE HD263822 6.368 3.974 17.326 -1.1809 -0.4376 0.5426 + 49PHE CE263823 6.189 4.107 17.353 -1.1434 0.0813 -0.4319 + 49PHE HE263824 6.119 4.026 17.368 -0.1697 -0.6630 0.2301 + 49PHE C63825 6.672 4.164 17.535 -0.6798 -0.2113 -0.2783 + 49PHE O63826 6.624 4.233 17.621 -0.5675 0.0500 -0.0921 + 50LEU N63827 6.711 4.039 17.561 -0.5653 -0.3032 0.2666 + 50LEU HN63828 6.747 3.987 17.483 0.9444 1.1354 -0.0511 + 50LEU CA63829 6.714 3.974 17.691 -0.8102 -0.0743 0.5763 + 50LEU HA63830 6.619 3.992 17.738 -1.6293 -0.2482 -0.9554 + 50LEU CB63831 6.715 3.823 17.676 0.0234 -0.4934 -0.5213 + 50LEU HB163832 6.758 3.775 17.766 0.9710 0.6230 -0.3549 + 50LEU HB263833 6.790 3.791 17.601 0.5958 -0.8160 0.1836 + 50LEU CG63834 6.570 3.767 17.672 -0.0322 0.0149 -0.3702 + 50LEU HG63835 6.576 3.656 17.669 0.9811 -0.0873 2.3598 + 50LEU CD163836 6.501 3.776 17.810 -0.1030 -0.1056 -0.1288 + 50LEU HD1163837 6.397 3.738 17.801 -0.0992 0.0805 -1.1290 + 50LEU HD1263838 6.498 3.874 17.862 -0.8990 -0.4114 0.4229 + 50LEU HD1363839 6.540 3.694 17.874 1.3235 -1.1787 -2.2498 + 50LEU CD263840 6.494 3.826 17.546 0.0177 0.1486 -0.5599 + 50LEU HD2163841 6.565 3.806 17.464 2.5745 -1.3476 1.8390 + 50LEU HD2263842 6.482 3.936 17.552 0.4790 0.2117 -0.7670 + 50LEU HD2363843 6.394 3.779 17.531 0.0940 -1.0347 2.0280 + 50LEU C63844 6.821 4.020 17.789 0.7906 0.0955 -0.4417 + 50LEU O63845 6.797 4.022 17.912 0.5895 -0.5050 -0.0432 + 51TYR N63846 6.932 4.071 17.744 -0.1295 -0.3572 0.1631 + 51TYR HN63847 6.947 4.068 17.645 -1.7991 -0.4456 -0.1156 + 51TYR CA63848 7.022 4.155 17.827 0.2018 0.3712 0.5382 + 51TYR HA63849 7.038 4.094 17.915 0.1025 -1.1723 -0.4802 + 51TYR CB63850 7.162 4.184 17.758 -0.3607 0.3738 -0.3066 + 51TYR HB163851 7.143 4.223 17.655 -0.0335 0.3524 -0.3759 + 51TYR HB263852 7.224 4.093 17.744 1.4758 1.7348 -1.6582 + 51TYR CG63853 7.251 4.286 17.833 -0.4680 -0.0755 0.1793 + 51TYR CD163854 7.315 4.245 17.949 0.1446 -0.6599 0.4174 + 51TYR HD163855 7.300 4.144 17.984 0.4111 -0.9333 -0.2510 + 51TYR CE163856 7.378 4.343 18.031 -0.2055 -0.4125 -0.0045 + 51TYR HE163857 7.432 4.301 18.114 0.2211 0.9917 0.4705 + 51TYR CZ63858 7.375 4.475 17.989 -0.8395 -0.3690 -0.5192 + 51TYR OH63859 7.453 4.567 18.067 0.4218 0.0592 0.2351 + 51TYR HH63860 7.428 4.659 18.053 1.2296 0.6026 2.0270 + 51TYR CD263861 7.254 4.422 17.789 0.5143 0.5073 -0.8477 + 51TYR HD263862 7.203 4.448 17.698 -1.2658 1.5881 0.3957 + 51TYR CE263863 7.316 4.517 17.873 0.2070 0.4842 0.2510 + 51TYR HE263864 7.336 4.616 17.836 -1.6439 0.7209 -0.2179 + 51TYR C63865 6.966 4.280 17.877 -0.3792 0.0724 -0.3052 + 51TYR O63866 6.954 4.301 17.998 0.1377 -0.0465 -0.9746 + 52VAL N63867 6.922 4.372 17.792 -0.2529 0.1107 0.6939 + 52VAL HN63868 6.921 4.355 17.693 1.7215 -1.5922 0.9020 + 52VAL CA63869 6.882 4.506 17.826 0.0909 -0.2017 0.0365 + 52VAL HA63870 6.966 4.544 17.883 -1.2926 1.9434 0.7213 + 52VAL CB63871 6.860 4.594 17.707 0.4052 0.0476 -0.0018 + 52VAL HB63872 6.797 4.548 17.627 0.8002 0.2121 -0.4111 + 52VAL CG163873 6.769 4.720 17.746 0.2942 0.6664 -0.5907 + 52VAL HG1163874 6.782 4.790 17.661 3.3091 0.0665 -0.7440 + 52VAL HG1263875 6.803 4.772 17.839 0.1162 2.2947 -1.3948 + 52VAL HG1363876 6.660 4.709 17.763 0.2863 0.6244 -0.6695 + 52VAL CG263877 6.996 4.628 17.642 0.2058 0.4841 -0.8567 + 52VAL HG2163878 6.979 4.694 17.554 -3.5224 0.4516 -0.3092 + 52VAL HG2263879 7.039 4.538 17.593 -1.3790 -1.1135 0.5472 + 52VAL HG2363880 7.063 4.668 17.721 -2.7585 -0.4451 2.4004 + 52VAL C63881 6.759 4.501 17.922 0.2077 0.2396 -0.5063 + 52VAL O63882 6.745 4.569 18.026 0.4892 0.4923 -0.7625 + 53THR N63883 6.661 4.418 17.883 0.4039 0.8867 -0.4010 + 53THR HN63884 6.659 4.359 17.802 1.4414 0.6500 -0.2650 + 53THR CA63885 6.528 4.413 17.961 -0.1768 0.5530 -0.0330 + 53THR HA63886 6.490 4.514 17.960 -0.3835 0.4767 0.1008 + 53THR CB63887 6.430 4.325 17.891 -0.5159 0.0662 0.1849 + 53THR HB63888 6.335 4.305 17.945 0.2776 -1.1732 1.2038 + 53THR OG163889 6.486 4.196 17.865 -0.3890 0.2033 0.3799 + 53THR HG163890 6.522 4.199 17.776 0.7896 -2.6301 0.6426 + 53THR CG263891 6.391 4.403 17.766 0.9098 -0.3416 0.2272 + 53THR HG2163892 6.318 4.349 17.702 0.9482 1.3317 -1.3162 + 53THR HG2263893 6.473 4.441 17.702 -0.2864 1.9245 -0.0771 + 53THR HG2363894 6.332 4.494 17.789 0.5255 -0.8168 1.1447 + 53THR C63895 6.542 4.368 18.108 0.4818 0.5522 0.3040 + 53THR O63896 6.507 4.433 18.207 0.3592 -0.0907 0.2019 + 54VAL N63897 6.600 4.247 18.127 0.9544 0.0435 -0.6981 + 54VAL HN63898 6.616 4.190 18.046 -0.7633 -0.9941 -0.3545 + 54VAL CA63899 6.640 4.194 18.253 -0.4860 0.4194 -0.0786 + 54VAL HA63900 6.551 4.193 18.314 -0.7759 -1.3213 -0.4941 + 54VAL CB63901 6.680 4.049 18.247 1.2953 0.9776 -0.3152 + 54VAL HB63902 6.779 4.038 18.198 -0.0690 1.4605 -3.4322 + 54VAL CG163903 6.678 3.988 18.393 0.0413 0.0399 0.1903 + 54VAL HG1163904 6.762 4.035 18.449 -0.6947 2.6730 -0.7579 + 54VAL HG1263905 6.690 3.877 18.394 0.0988 0.0211 2.0209 + 54VAL HG1363906 6.582 4.014 18.442 -0.1768 -1.1453 0.4348 + 54VAL CG263907 6.570 3.974 18.167 -0.5386 0.4943 -0.0888 + 54VAL HG2163908 6.463 4.001 18.182 -1.0760 -0.6994 -1.5321 + 54VAL HG2263909 6.575 3.865 18.186 0.2119 0.1140 -2.2578 + 54VAL HG2363910 6.606 3.990 18.064 4.8002 -1.2713 1.1553 + 54VAL C63911 6.739 4.277 18.328 0.1204 -0.0838 -0.2309 + 54VAL O63912 6.727 4.304 18.450 -0.3311 0.4755 0.2655 + 55ALA N63913 6.844 4.331 18.265 -0.3656 0.1061 -0.9493 + 55ALA HN63914 6.863 4.318 18.168 0.0863 -1.8023 -0.6598 + 55ALA CA63915 6.942 4.412 18.344 -0.1493 -0.1388 -0.4827 + 55ALA HA63916 6.967 4.343 18.423 -2.0381 -0.1885 0.1280 + 55ALA CB63917 7.054 4.460 18.245 -0.0974 -0.1888 -0.7668 + 55ALA HB163918 7.003 4.521 18.168 0.9285 -0.1446 -1.4224 + 55ALA HB263919 7.097 4.370 18.197 -0.4692 0.7211 -2.8879 + 55ALA HB363920 7.138 4.515 18.292 -0.1847 -2.2956 2.1700 + 55ALA C63921 6.876 4.540 18.413 -0.4918 0.5075 0.9971 + 55ALA O63922 6.899 4.583 18.526 0.1673 1.0403 -0.8445 + 56THR N63923 6.785 4.600 18.331 -0.0262 0.3928 -0.3816 + 56THR HN63924 6.776 4.570 18.236 -0.8476 -1.3695 0.2077 + 56THR CA63925 6.694 4.708 18.376 -0.0806 0.4610 0.1804 + 56THR HA63926 6.761 4.784 18.413 -0.1779 0.1902 0.9380 + 56THR CB63927 6.595 4.757 18.271 0.4123 0.5773 -0.1308 + 56THR HB63928 6.517 4.683 18.244 0.7772 -0.1519 0.7636 + 56THR OG163929 6.658 4.791 18.152 -0.1607 -0.2278 0.1718 + 56THR HG163930 6.688 4.710 18.111 -0.2363 0.1340 -0.6126 + 56THR CG263931 6.531 4.888 18.319 -0.2178 0.5429 0.2154 + 56THR HG2163932 6.462 4.939 18.248 0.1550 -0.8575 -1.1960 + 56THR HG2263933 6.612 4.964 18.321 2.4533 -2.1419 2.3214 + 56THR HG2363934 6.477 4.878 18.416 1.2575 -0.3308 0.9734 + 56THR C63935 6.612 4.664 18.495 -0.2839 -0.2746 -0.2955 + 56THR O63936 6.601 4.737 18.596 -0.4664 -0.5657 -0.0869 + 57VAL N63937 6.543 4.551 18.494 -0.1365 0.0327 0.2824 + 57VAL HN63938 6.531 4.498 18.411 -0.2951 -0.0840 0.3798 + 57VAL CA63939 6.479 4.492 18.609 0.7541 -1.0391 0.2907 + 57VAL HA63940 6.394 4.556 18.627 -0.0877 -1.6248 -1.3661 + 57VAL CB63941 6.410 4.363 18.586 -1.4750 0.2852 0.1653 + 57VAL HB63942 6.482 4.285 18.551 -0.1185 1.6356 -0.1721 + 57VAL CG163943 6.347 4.307 18.717 0.0642 0.5678 0.1437 + 57VAL HG1163944 6.407 4.271 18.803 -1.4963 0.0003 1.0455 + 57VAL HG1263945 6.276 4.227 18.688 -0.8871 1.5678 -0.3591 + 57VAL HG1363946 6.284 4.385 18.767 -1.8803 -0.9899 0.2505 + 57VAL CG263947 6.309 4.378 18.484 0.8111 -0.6869 -0.3312 + 57VAL HG2163948 6.218 4.414 18.538 2.5606 1.6516 1.2416 + 57VAL HG2263949 6.272 4.279 18.448 -2.8478 0.6472 -0.6679 + 57VAL HG2363950 6.324 4.446 18.397 1.2902 -0.0976 0.2043 + 57VAL C63951 6.563 4.486 18.734 -0.7551 0.3843 0.7678 + 57VAL O63952 6.526 4.541 18.834 0.5264 0.7951 0.1716 + 58ILE N63953 6.685 4.431 18.719 0.3317 0.2420 0.0630 + 58ILE HN63954 6.705 4.390 18.630 -0.8548 1.2488 -0.7212 + 58ILE CA63955 6.781 4.415 18.825 -0.3853 0.2975 0.0045 + 58ILE HA63956 6.726 4.374 18.908 -0.9511 1.6575 0.3189 + 58ILE CB63957 6.897 4.323 18.778 -0.2354 0.5300 0.0899 + 58ILE HB63958 6.939 4.361 18.683 -0.2360 -0.9323 -0.5210 + 58ILE CG263959 7.005 4.324 18.889 -0.2302 -0.7452 0.7184 + 58ILE HG2163960 6.952 4.297 18.983 0.4679 -2.1819 0.7120 + 58ILE HG2263961 7.062 4.419 18.884 -0.4209 -0.6825 -1.6266 + 58ILE HG2363962 7.088 4.255 18.865 3.4784 4.2291 -2.7428 + 58ILE CG163963 6.863 4.178 18.735 -0.6905 0.0893 -0.5757 + 58ILE HG1163964 6.961 4.131 18.713 -1.4431 -0.5971 -2.7342 + 58ILE HG1263965 6.808 4.173 18.638 -3.3269 1.1467 0.7599 + 58ILE CD63966 6.790 4.098 18.843 -0.1551 -0.2472 -0.8577 + 58ILE HD163967 6.832 4.112 18.945 -1.8827 -3.4674 0.4388 + 58ILE HD263968 6.793 3.988 18.824 2.5225 -0.0252 -2.1907 + 58ILE HD363969 6.685 4.131 18.835 0.0093 0.2807 -0.8643 + 58ILE C63970 6.831 4.544 18.882 -0.2037 -0.2309 -0.4648 + 58ILE O63971 6.840 4.573 19.001 -1.0485 0.2336 0.2466 + 59GLY N63972 6.858 4.645 18.795 0.4613 -0.2303 -0.2284 + 59GLY HN63973 6.866 4.619 18.700 0.3477 0.8013 -0.5296 + 59GLY CA63974 6.887 4.781 18.839 -0.4256 0.2977 -0.0210 + 59GLY HA163975 6.911 4.826 18.743 1.3793 0.3570 0.4355 + 59GLY HA263976 6.974 4.786 18.901 0.7481 1.6005 -1.6803 + 59GLY C63977 6.773 4.856 18.898 0.7750 -0.1499 0.1143 + 59GLY O63978 6.788 4.925 19.002 0.7016 -0.1061 0.0464 + 60HSD N63979 6.651 4.844 18.847 0.2931 0.1610 0.8949 + 60HSD HN63980 6.644 4.771 18.779 0.1045 -1.0356 2.1603 + 60HSD CA63981 6.528 4.905 18.902 -0.0553 -0.1539 -0.1001 + 60HSD HA63982 6.544 5.012 18.904 0.7630 -0.2788 0.1339 + 60HSD CB63983 6.410 4.872 18.802 -0.3430 0.0428 -0.4888 + 60HSD HB163984 6.435 4.770 18.767 0.0146 -1.0582 2.6535 + 60HSD HB263985 6.416 4.952 18.725 0.7359 1.1465 0.7070 + 60HSD ND163986 6.220 4.980 18.943 -0.4265 -0.4914 0.2533 + 60HSD HD163987 6.260 5.071 18.941 1.3944 -1.2533 -2.2001 + 60HSD CG63988 6.270 4.877 18.871 -0.0243 -0.7357 0.3570 + 60HSD CE163989 6.103 4.941 18.991 0.6987 0.5169 -0.0698 + 60HSD HE163990 6.027 5.009 19.032 -1.4541 -0.7488 -1.7460 + 60HSD NE263991 6.072 4.813 18.956 0.1880 -0.6894 0.3270 + 60HSD CD263992 6.178 4.779 18.876 0.8006 0.4615 0.5462 + 60HSD HD263993 6.196 4.680 18.836 -0.0131 0.1957 0.8197 + 60HSD C63994 6.490 4.852 19.036 0.5124 0.9088 0.2971 + 60HSD O63995 6.463 4.917 19.132 -0.0875 -0.1610 0.3197 + 61LYS N63996 6.496 4.716 19.055 -0.0474 -0.5932 0.1846 + 61LYS HN63997 6.528 4.659 18.979 1.6533 1.5025 -0.8063 + 61LYS CA63998 6.475 4.659 19.189 0.5278 -0.4549 0.4454 + 61LYS HA63999 6.384 4.684 19.241 0.9434 2.1682 0.0322 + 61LYS CB64000 6.462 4.505 19.169 0.1572 0.0642 -0.5659 + 61LYS HB164001 6.460 4.460 19.271 -1.6353 -0.1517 -0.6588 + 61LYS HB264002 6.545 4.466 19.107 -0.8628 -4.2360 0.4587 + 61LYS CG64003 6.325 4.461 19.122 0.3825 -0.8352 0.5689 + 61LYS HG164004 6.300 4.505 19.023 -1.7773 -1.0303 0.9763 + 61LYS HG264005 6.246 4.495 19.192 -1.3861 0.8510 -2.0652 + 61LYS CD64006 6.302 4.308 19.113 -0.2083 0.7580 -0.2058 + 61LYS HD164007 6.328 4.262 19.211 0.0639 0.7754 -0.2702 + 61LYS HD264008 6.374 4.269 19.037 0.4567 -0.3676 0.9591 + 61LYS CE64009 6.157 4.257 19.093 0.0576 0.6519 -0.7392 + 61LYS HE164010 6.154 4.146 19.082 -0.9873 0.7496 -1.5830 + 61LYS HE264011 6.120 4.313 19.005 -2.0336 0.6142 0.0691 + 61LYS NZ64012 6.070 4.283 19.211 0.3787 -0.3734 -0.5468 + 61LYS HZ164013 5.977 4.237 19.196 -0.8481 0.9921 2.1753 + 61LYS HZ264014 6.046 4.380 19.240 -0.7991 -0.4172 -1.3033 + 61LYS HZ364015 6.106 4.221 19.286 -1.2239 -2.3805 -1.3179 + 61LYS C64016 6.594 4.675 19.290 0.4551 0.4952 0.7403 + 61LYS O64017 6.561 4.677 19.404 -0.3430 -0.4878 -0.1440 + 62LYS N64018 6.725 4.691 19.255 0.4138 -0.3818 -0.0836 + 62LYS HN64019 6.758 4.669 19.164 -1.6949 1.9740 -1.5351 + 62LYS CA64020 6.821 4.717 19.360 -0.1170 -0.5371 -0.3165 + 62LYS HA64021 6.797 4.651 19.442 -1.4780 -0.0835 -0.3226 + 62LYS CB64022 6.960 4.684 19.309 0.1664 -0.0985 -0.0593 + 62LYS HB164023 6.953 4.579 19.272 -0.4273 -0.2116 0.3635 + 62LYS HB264024 7.024 4.674 19.400 -0.7487 -1.3127 0.4852 + 62LYS CG64025 7.033 4.774 19.211 0.5209 0.3336 -0.0123 + 62LYS HG164026 7.030 4.879 19.248 -0.2129 0.5150 -0.5721 + 62LYS HG264027 6.970 4.777 19.119 0.9899 -1.4716 -0.4167 + 62LYS CD64028 7.170 4.708 19.163 -0.2250 -0.2637 0.0940 + 62LYS HD164029 7.232 4.758 19.086 5.3031 -1.4854 3.2335 + 62LYS HD264030 7.147 4.607 19.122 -1.7605 1.4301 -3.6943 + 62LYS CE64031 7.273 4.700 19.281 0.0591 -1.0774 -0.0644 + 62LYS HE164032 7.368 4.653 19.251 -0.7679 -2.1782 -1.0578 + 62LYS HE264033 7.229 4.649 19.370 -1.5093 1.9281 1.0287 + 62LYS NZ64034 7.309 4.838 19.320 0.2143 -0.3662 0.5637 + 62LYS HZ164035 7.233 4.890 19.369 0.0545 1.3686 -1.4241 + 62LYS HZ264036 7.347 4.887 19.237 -0.6492 -1.7276 -0.6970 + 62LYS HZ364037 7.387 4.818 19.386 -0.8409 -0.6654 1.7715 + 62LYS C64038 6.810 4.855 19.410 -0.0879 -0.3543 0.2978 + 62LYS O64039 6.865 4.886 19.516 -0.0349 -1.0350 -0.4713 + 63ASN N64040 6.738 4.948 19.341 -0.4800 -0.6561 0.0859 + 63ASN HN64041 6.693 4.913 19.259 0.3945 0.2221 -0.7956 + 63ASN CA64042 6.721 5.088 19.377 -0.0979 -0.1338 -0.4468 + 63ASN HA64043 6.818 5.136 19.371 -0.0825 -0.1419 -0.2682 + 63ASN CB64044 6.618 5.146 19.276 -0.5978 0.8537 -0.1128 + 63ASN HB164045 6.520 5.103 19.306 -0.1333 -0.3173 -0.2350 + 63ASN HB264046 6.635 5.111 19.172 -0.6771 -0.1793 0.2095 + 63ASN CG64047 6.618 5.295 19.280 0.1497 0.3008 -0.3946 + 63ASN OD164048 6.709 5.364 19.324 0.2373 0.2239 0.0321 + 63ASN ND264049 6.497 5.353 19.252 -0.4383 0.2874 1.2055 + 63ASN HD2164050 6.473 5.449 19.266 -1.8821 0.5715 -2.2167 + 63ASN HD2264051 6.427 5.301 19.202 0.4855 -0.7538 0.9586 + 63ASN C64052 6.669 5.108 19.521 -0.1585 0.6956 -0.1295 + 63ASN O64053 6.576 5.040 19.567 -0.5793 -0.1018 -0.1978 + 64GLN N64054 6.720 5.213 19.593 0.0619 -0.2566 0.6136 + 64GLN HN64055 6.793 5.262 19.547 0.0840 -0.8681 -0.0274 + 64GLN CA64056 6.685 5.250 19.727 0.3276 -0.2282 0.2984 + 64GLN HA64057 6.597 5.197 19.759 -0.5030 0.5408 -0.6513 + 64GLN CB64058 6.811 5.234 19.811 0.0102 -0.5008 -0.4045 + 64GLN HB164059 6.794 5.248 19.920 0.4578 -0.8801 -0.2799 + 64GLN HB264060 6.886 5.314 19.791 -1.9617 2.0605 1.6524 + 64GLN CG64061 6.884 5.102 19.806 -0.3532 0.5940 0.2220 + 64GLN HG164062 6.971 5.104 19.875 0.1543 0.1825 -0.3887 + 64GLN HG264063 6.914 5.084 19.701 0.2159 0.6594 0.3679 + 64GLN CD64064 6.808 4.973 19.860 0.8269 -0.4502 -0.1439 + 64GLN OE164065 6.807 4.961 19.980 -0.0881 -0.2686 -0.1927 + 64GLN NE264066 6.759 4.889 19.769 0.3749 0.2757 0.2807 + 64GLN HE2164067 6.709 4.809 19.802 -0.7841 1.4735 1.5737 + 64GLN HE2264068 6.769 4.918 19.674 0.3690 -3.0860 -0.8694 + 64GLN C64069 6.632 5.391 19.736 -0.9717 0.0209 0.0321 + 64GLN O64070 6.568 5.425 19.833 0.0304 -0.4132 -0.0384 + 65ASP N64071 6.670 5.469 19.637 -0.3980 0.1937 0.1463 + 65ASP HN64072 6.717 5.433 19.556 0.1896 -0.0121 0.5688 + 65ASP CA64073 6.632 5.609 19.623 0.0252 0.3868 0.4688 + 65ASP HA64074 6.614 5.644 19.724 1.8663 1.0205 0.6061 + 65ASP CB64075 6.743 5.696 19.559 -0.6647 -0.0296 -0.7256 + 65ASP HB164076 6.755 5.671 19.451 0.4326 0.5547 -0.7530 + 65ASP HB264077 6.836 5.669 19.613 -0.8632 1.3334 0.3518 + 65ASP CG64078 6.726 5.841 19.590 0.2299 -0.3582 -0.4633 + 65ASP OD164079 6.624 5.879 19.648 0.0142 0.4746 0.5845 + 65ASP OD264080 6.809 5.925 19.536 -0.4590 -0.3512 0.1677 + 65ASP C64081 6.500 5.622 19.546 0.2843 0.2434 0.0908 + 65ASP O64082 6.498 5.593 19.423 -0.1077 -0.6969 -0.2105 + 66ALA N64083 6.385 5.668 19.599 0.0341 0.1745 0.1907 + 66ALA HN64084 6.387 5.699 19.693 -0.4076 0.0143 0.2534 + 66ALA CA64085 6.269 5.714 19.522 -0.1839 -1.0660 -0.4267 + 66ALA HA64086 6.239 5.630 19.461 -0.5506 -2.0143 1.0051 + 66ALA CB64087 6.141 5.759 19.605 -0.6623 0.2113 0.1002 + 66ALA HB164088 6.056 5.775 19.535 0.1848 -2.1113 -1.5833 + 66ALA HB264089 6.166 5.848 19.666 -2.2050 -0.5814 1.9862 + 66ALA HB364090 6.126 5.672 19.671 3.4328 -0.3865 0.4579 + 66ALA C64091 6.300 5.831 19.420 0.0729 0.6518 0.6952 + 66ALA O64092 6.356 5.935 19.452 0.4539 -0.7213 0.0464 + 67CYS N64093 6.265 5.806 19.287 0.1243 -0.2318 -0.1963 + 67CYS HN64094 6.205 5.728 19.272 -3.2038 2.2036 -0.8843 + 67CYS CA64095 6.307 5.877 19.167 0.1876 0.0841 0.1599 + 67CYS HA64096 6.257 5.827 19.085 -0.9254 2.9400 -1.0580 + 67CYS CB64097 6.253 6.023 19.156 -0.7168 0.2510 -0.8201 + 67CYS HB164098 6.299 6.081 19.074 0.3504 -0.6182 -0.8560 + 67CYS HB264099 6.292 6.082 19.243 -1.4374 0.2372 -0.4839 + 67CYS SG64100 6.068 6.024 19.163 -0.2119 0.2857 0.0046 + 67CYS HG164101 6.061 6.017 19.031 3.0343 -0.4481 -0.1968 + 67CYS C64102 6.453 5.866 19.130 0.9605 -0.2209 -0.8015 + 67CYS O64103 6.496 5.919 19.026 -0.1846 0.0987 -0.6595 + 68GLY N64104 6.523 5.783 19.207 -0.1756 0.1188 -0.6372 + 68GLY HN64105 6.478 5.730 19.278 -0.2779 -1.5908 -1.9310 + 68GLY CA64106 6.662 5.754 19.164 0.1990 -0.3781 -0.6479 + 68GLY HA164107 6.715 5.726 19.254 -0.0188 1.8081 0.2199 + 68GLY HA264108 6.712 5.836 19.116 0.1326 -0.0648 -0.1910 + 68GLY C64109 6.676 5.647 19.067 0.3034 0.1053 -0.3405 + 68GLY O64110 6.790 5.607 19.033 -0.0032 -0.5619 0.1041 + 69GLY N64111 6.565 5.587 19.020 -0.2181 0.2531 -0.0157 + 69GLY HN64112 6.475 5.621 19.049 -0.1238 -0.3718 1.0521 + 69GLY CA64113 6.561 5.479 18.918 -0.8217 -0.0809 -0.1563 + 69GLY HA164114 6.531 5.392 18.974 1.7160 -0.1574 1.2658 + 69GLY HA264115 6.656 5.460 18.871 -1.0138 -2.5575 0.2933 + 69GLY C64116 6.452 5.491 18.817 0.1769 -0.1434 -1.0579 + 69GLY O64117 6.377 5.588 18.812 -0.0225 0.2278 0.1883 + 70VAL N64118 6.431 5.386 18.733 -0.5935 -0.4247 0.1669 + 70VAL HN64119 6.495 5.309 18.733 -1.5561 -1.2570 0.6092 + 70VAL CA64120 6.360 5.417 18.611 -0.3801 -0.5595 0.0119 + 70VAL HA64121 6.361 5.522 18.588 0.7927 -0.5420 0.1080 + 70VAL CB64122 6.420 5.356 18.487 0.2252 -0.0115 0.4768 + 70VAL HB64123 6.364 5.385 18.395 2.3373 -0.1743 -0.9511 + 70VAL CG164124 6.565 5.405 18.473 0.6143 -0.0968 0.1128 + 70VAL HG1164125 6.621 5.385 18.379 2.7825 -1.1492 1.5416 + 70VAL HG1264126 6.633 5.382 18.558 -0.0434 0.6890 0.8755 + 70VAL HG1364127 6.556 5.516 18.478 -1.2856 -0.2571 2.2090 + 70VAL CG264128 6.417 5.200 18.484 0.5152 -0.5080 -0.0540 + 70VAL HG2164129 6.448 5.152 18.389 0.5795 -2.0195 0.7007 + 70VAL HG2264130 6.316 5.156 18.498 -0.8935 1.8874 -1.8980 + 70VAL HG2364131 6.493 5.170 18.560 0.9977 1.3163 0.2351 + 70VAL C64132 6.215 5.371 18.634 0.1326 -0.6378 0.3822 + 70VAL O64133 6.134 5.395 18.544 0.2437 0.0301 -0.1639 + 71GLY N64134 6.180 5.301 18.754 0.2138 -0.1779 0.6759 + 71GLY HN64135 6.241 5.298 18.832 1.3454 -1.0815 -0.2015 + 71GLY CA64136 6.043 5.248 18.769 0.2534 0.0355 -0.3252 + 71GLY HA164137 5.977 5.332 18.751 -1.1855 -1.1674 -0.8294 + 71GLY HA264138 6.035 5.204 18.867 1.0723 0.6343 0.0275 + 71GLY C64139 6.004 5.140 18.679 0.4385 -0.4762 0.5292 + 71GLY O64140 6.081 5.093 18.593 -0.5973 0.3426 0.0771 + 72LEU N64141 5.878 5.098 18.681 0.1360 -0.2083 0.4080 + 72LEU HN64142 5.816 5.130 18.752 -0.8459 0.1156 -0.5471 + 72LEU CA64143 5.818 5.004 18.593 -0.1619 0.1988 -0.1664 + 72LEU HA64144 5.889 4.923 18.589 -0.3884 -0.2445 2.8938 + 72LEU CB64145 5.690 4.941 18.656 0.2140 -0.2064 -0.0090 + 72LEU HB164146 5.616 5.024 18.664 2.0174 1.3879 1.0165 + 72LEU HB264147 5.730 4.915 18.757 1.6224 -0.3925 -0.6052 + 72LEU CG64148 5.641 4.808 18.589 -0.6821 -0.4260 0.2258 + 72LEU HG64149 5.617 4.825 18.482 -0.7158 0.6101 0.3902 + 72LEU CD164150 5.752 4.700 18.593 0.2346 0.6931 0.3224 + 72LEU HD1164151 5.713 4.597 18.577 0.3995 0.7084 -0.2213 + 72LEU HD1264152 5.804 4.703 18.691 0.0610 3.3511 0.3954 + 72LEU HD1364153 5.834 4.708 18.518 -1.1165 -1.3901 -1.5008 + 72LEU CD264154 5.519 4.752 18.657 -0.3064 -0.2719 0.5731 + 72LEU HD2164155 5.535 4.719 18.762 1.0033 0.8336 0.7441 + 72LEU HD2264156 5.494 4.658 18.604 1.0034 0.7696 -2.0471 + 72LEU HD2364157 5.428 4.816 18.649 -0.3569 -0.4917 -1.0390 + 72LEU C64158 5.793 5.075 18.456 0.1205 -0.0980 -0.4877 + 72LEU O64159 5.793 5.002 18.353 0.2674 -0.0569 -0.2751 + 73LEU N64160 5.768 5.210 18.453 0.4975 0.6496 0.7582 + 73LEU HN64161 5.766 5.271 18.531 -1.0588 1.1886 0.3299 + 73LEU CA64162 5.750 5.277 18.321 0.1004 -0.2034 -0.0467 + 73LEU HA64163 5.666 5.229 18.273 -0.8279 0.3088 1.0522 + 73LEU CB64164 5.733 5.427 18.342 0.3102 0.3445 -0.1862 + 73LEU HB164165 5.831 5.474 18.364 1.6509 -3.0486 1.9806 + 73LEU HB264166 5.665 5.433 18.430 -2.9854 -0.2167 -2.4683 + 73LEU CG64167 5.673 5.500 18.226 0.3466 0.0165 -0.4716 + 73LEU HG64168 5.741 5.481 18.139 0.0851 4.0938 -1.7629 + 73LEU CD164169 5.529 5.450 18.198 0.4691 -0.3503 -0.0174 + 73LEU HD1164170 5.467 5.435 18.289 0.4750 1.9127 0.4297 + 73LEU HD1264171 5.524 5.355 18.142 -0.2047 -0.6569 0.5512 + 73LEU HD1364172 5.483 5.537 18.146 -0.4782 -1.7310 -1.6028 + 73LEU CD264173 5.672 5.650 18.255 -0.1149 -0.2514 0.1961 + 73LEU HD2164174 5.639 5.708 18.166 1.4456 -1.3994 -1.1925 + 73LEU HD2264175 5.771 5.689 18.285 0.3629 -1.8965 0.9019 + 73LEU HD2364176 5.608 5.680 18.340 1.0140 1.8535 0.3447 + 73LEU C64177 5.875 5.262 18.231 -0.6218 -0.5243 -0.2929 + 73LEU O64178 5.870 5.237 18.112 -0.3794 0.1835 -0.0408 + 74GLY N64179 5.999 5.289 18.296 0.2054 -1.0603 0.5151 + 74GLY HN64180 5.999 5.311 18.393 1.4191 -1.7342 0.6824 + 74GLY CA64181 6.128 5.258 18.231 0.3410 -1.2118 -0.7544 + 74GLY HA164182 6.212 5.279 18.296 0.0710 -0.4270 -0.6389 + 74GLY HA264183 6.139 5.331 18.152 -0.2957 1.7500 1.6774 + 74GLY C64184 6.149 5.121 18.183 -0.5933 0.5681 0.1634 + 74GLY O64185 6.210 5.092 18.081 0.1500 -0.4215 0.0514 + 75ILE N64186 6.100 5.023 18.262 0.2486 0.1457 -0.1941 + 75ILE HN64187 6.052 5.044 18.347 1.5285 0.1955 0.5305 + 75ILE CA64188 6.095 4.883 18.214 -0.0703 0.3770 -0.0182 + 75ILE HA64189 6.197 4.854 18.196 0.4956 0.2548 2.8197 + 75ILE CB64190 6.059 4.780 18.329 -0.0090 0.5013 -0.1683 + 75ILE HB64191 5.968 4.821 18.379 -0.1349 -0.7603 0.6750 + 75ILE CG264192 6.020 4.638 18.287 -0.4502 0.2464 -0.9356 + 75ILE HG2164193 6.011 4.574 18.377 3.4782 1.5121 0.5636 + 75ILE HG2264194 6.109 4.602 18.229 1.6394 1.4240 1.3439 + 75ILE HG2364195 5.938 4.644 18.212 -0.8559 -1.6258 -0.6885 + 75ILE CG164196 6.176 4.779 18.429 0.0555 0.5324 -0.2437 + 75ILE HG1164197 6.200 4.884 18.455 -2.8206 0.9911 0.9160 + 75ILE HG1264198 6.268 4.728 18.396 -0.3258 -1.5545 1.6781 + 75ILE CD64199 6.149 4.710 18.563 -0.9008 -0.3197 0.2951 + 75ILE HD164200 6.120 4.603 18.556 -2.4286 -0.2555 3.6295 + 75ILE HD264201 6.065 4.763 18.612 -1.2334 1.9714 -2.4710 + 75ILE HD364202 6.241 4.699 18.625 -0.8958 -3.2793 -0.0781 + 75ILE C64203 6.013 4.856 18.086 -0.0879 -0.5766 0.5819 + 75ILE O64204 6.052 4.790 17.990 -0.2055 0.8007 -0.7350 + 76ALA N64205 5.891 4.916 18.080 0.3580 -0.1306 -0.1032 + 76ALA HN64206 5.864 4.964 18.163 1.2896 0.0971 0.0823 + 76ALA CA64207 5.806 4.898 17.966 0.1470 -0.7471 -1.2182 + 76ALA HA64208 5.815 4.794 17.938 -0.8241 -1.4562 0.9167 + 76ALA CB64209 5.655 4.943 17.992 -0.9005 0.6563 -0.5289 + 76ALA HB164210 5.650 5.048 18.028 2.5067 1.6174 -2.4955 + 76ALA HB264211 5.616 4.874 18.071 0.3057 -1.5820 -1.8061 + 76ALA HB364212 5.583 4.934 17.908 0.6198 0.0256 -1.8069 + 76ALA C64213 5.863 4.975 17.849 -0.0686 0.1674 0.3595 + 76ALA O64214 5.859 4.935 17.730 0.4929 0.0277 -0.6944 + 77TRP N64215 5.929 5.091 17.877 -0.1510 -1.0276 0.3664 + 77TRP HN64216 5.934 5.112 17.974 -0.5141 0.4581 0.0939 + 77TRP CA64217 6.009 5.174 17.788 -0.3969 -0.6354 0.4211 + 77TRP HA64218 5.943 5.190 17.704 -0.8058 -0.8761 0.6877 + 77TRP CB64219 6.067 5.309 17.842 -0.7120 0.5474 0.1061 + 77TRP HB164220 6.156 5.347 17.787 0.3008 -0.6358 0.8699 + 77TRP HB264221 6.103 5.294 17.946 1.0527 -0.6386 -0.6353 + 77TRP CG64222 5.965 5.416 17.837 0.1748 -0.3446 -0.1534 + 77TRP CD164223 5.913 5.486 17.941 0.3339 -0.5323 1.2951 + 77TRP HD164224 5.932 5.468 18.046 -0.1248 0.0331 1.4848 + 77TRP NE164225 5.835 5.591 17.886 0.2570 0.1416 -0.3122 + 77TRP HE164226 5.787 5.657 17.939 1.7144 0.8451 0.1915 + 77TRP CE264227 5.837 5.585 17.747 -0.2161 -0.2913 0.1428 + 77TRP CD264228 5.914 5.473 17.713 0.1486 0.7884 0.5246 + 77TRP CE364229 5.938 5.448 17.574 0.5270 0.0504 0.5797 + 77TRP HE364230 6.004 5.366 17.551 1.0384 0.3987 0.7795 + 77TRP CZ364231 5.902 5.540 17.481 0.7079 -0.1729 -0.1487 + 77TRP HZ364232 5.950 5.529 17.385 0.9848 -2.4766 0.2010 + 77TRP CZ264233 5.784 5.666 17.651 0.0957 -0.2462 -0.1520 + 77TRP HZ264234 5.709 5.737 17.679 -0.9536 -1.0375 -0.8590 + 77TRP CH264235 5.816 5.648 17.517 0.9139 -0.2255 0.3213 + 77TRP HH264236 5.778 5.712 17.438 0.4872 -0.2850 0.4760 + 77TRP C64237 6.116 5.093 17.726 0.1962 -0.2608 -0.1467 + 77TRP O64238 6.129 5.086 17.606 0.0081 0.8821 0.5344 + 78ALA N64239 6.197 5.024 17.810 0.5413 -0.0360 -0.3044 + 78ALA HN64240 6.204 5.047 17.907 -0.7982 -0.7325 -0.0280 + 78ALA CA64241 6.301 4.931 17.768 0.1649 -0.3867 0.4581 + 78ALA HA64242 6.364 4.991 17.705 -0.5887 -1.7255 -1.6727 + 78ALA CB64243 6.406 4.874 17.876 -0.0353 -0.7732 0.4658 + 78ALA HB164244 6.492 4.828 17.823 0.8584 0.2530 0.9869 + 78ALA HB264245 6.358 4.800 17.944 -1.8486 0.0191 0.0852 + 78ALA HB364246 6.446 4.956 17.939 0.6292 0.0622 -1.0052 + 78ALA C64247 6.252 4.816 17.676 -0.7319 0.2242 -0.5231 + 78ALA O64248 6.306 4.798 17.568 0.0382 0.5198 0.0859 + 79PHE N64249 6.140 4.750 17.718 0.1986 0.2187 -0.1330 + 79PHE HN64250 6.115 4.759 17.814 -0.9817 -0.6495 -0.3251 + 79PHE CA64251 6.076 4.645 17.641 0.3513 0.2991 -0.0581 + 79PHE HA64252 6.153 4.575 17.613 2.2565 2.6791 -1.0896 + 79PHE CB64253 5.952 4.576 17.704 -0.0362 0.1276 0.5625 + 79PHE HB164254 5.866 4.546 17.639 -0.5484 1.6288 0.5011 + 79PHE HB264255 5.910 4.648 17.777 -1.1238 -0.1420 0.2281 + 79PHE CG64256 5.997 4.468 17.796 0.2245 0.4579 -0.3909 + 79PHE CD164257 6.042 4.354 17.729 -0.0192 0.5239 -0.5852 + 79PHE HD164258 6.043 4.358 17.621 -0.7301 0.9198 -0.5856 + 79PHE CE164259 6.087 4.245 17.799 -0.2894 -0.4371 -0.3306 + 79PHE HE164260 6.118 4.155 17.746 -1.2530 0.7831 -3.1937 + 79PHE CZ64261 6.070 4.238 17.941 -0.1008 0.4069 0.3740 + 79PHE HZ64262 6.098 4.154 18.002 -3.1737 -0.4279 0.7939 + 79PHE CD264263 5.977 4.462 17.933 -0.5220 -0.5068 -0.3375 + 79PHE HD264264 5.927 4.540 17.988 -0.7024 -1.8762 1.5491 + 79PHE CE264265 6.019 4.353 18.006 -0.3672 1.1956 -0.2550 + 79PHE HE264266 6.013 4.360 18.114 0.3404 2.4182 -0.2732 + 79PHE C64267 6.033 4.697 17.499 0.2386 -0.1681 0.7577 + 79PHE O64268 6.075 4.630 17.404 0.1940 -0.0540 -0.2126 + 80GLY N64269 5.953 4.807 17.484 0.0206 0.2685 0.0217 + 80GLY HN64270 5.914 4.851 17.564 2.9188 0.5043 1.4254 + 80GLY CA64271 5.924 4.857 17.350 0.3147 0.3619 -0.2817 + 80GLY HA164272 5.854 4.939 17.357 1.6356 1.4714 0.5189 + 80GLY HA264273 5.877 4.775 17.298 0.3642 0.1738 -0.0352 + 80GLY C64274 6.026 4.917 17.266 0.3738 0.3533 -0.4410 + 80GLY O64275 6.020 4.902 17.144 0.1168 -0.1380 -0.3865 + 81GLY N64276 6.112 4.999 17.324 -0.6341 0.1502 0.7514 + 81GLY HN64277 6.108 5.012 17.423 -3.0353 -0.3465 0.7975 + 81GLY CA64278 6.202 5.080 17.245 0.1462 -0.6507 -0.5579 + 81GLY HA164279 6.251 5.153 17.308 1.2602 -0.0657 -2.0465 + 81GLY HA264280 6.144 5.123 17.165 1.6883 0.4881 -1.1030 + 81GLY C64281 6.305 4.996 17.177 0.6839 -0.0957 0.3402 + 81GLY O64282 6.347 5.019 17.064 -0.0512 0.0357 0.0528 + 82MET N64283 6.348 4.894 17.252 0.6363 0.7179 -0.2256 + 82MET HN64284 6.300 4.874 17.338 -1.1817 -1.1916 -1.5743 + 82MET CA64285 6.430 4.782 17.199 0.5577 -0.1368 -0.0632 + 82MET HA64286 6.520 4.830 17.162 1.2022 -1.9357 -0.9568 + 82MET CB64287 6.472 4.691 17.312 -0.3350 0.4014 -0.2353 + 82MET HB164288 6.501 4.590 17.274 -3.4309 -1.1599 1.1388 + 82MET HB264289 6.381 4.663 17.370 -0.8884 0.2248 -1.1798 + 82MET CG64290 6.579 4.749 17.407 0.7893 0.2839 0.3124 + 82MET HG164291 6.564 4.696 17.504 0.1444 1.2568 0.7571 + 82MET HG264292 6.547 4.853 17.429 -0.3454 0.5992 -2.4611 + 82MET SD64293 6.750 4.773 17.334 0.1190 0.0354 0.0094 + 82MET CE64294 6.785 4.599 17.307 -0.4608 0.3063 0.3853 + 82MET HE164295 6.789 4.552 17.407 0.5592 -2.5041 -0.8660 + 82MET HE264296 6.889 4.599 17.267 -1.4211 1.9291 -2.3934 + 82MET HE364297 6.710 4.545 17.244 0.1893 -0.9853 0.6784 + 82MET C64298 6.377 4.701 17.082 0.2383 -0.1818 0.2023 + 82MET O64299 6.460 4.676 16.993 0.2680 0.4541 0.1663 + 83ILE N64300 6.247 4.668 17.074 0.3403 -0.3361 0.4685 + 83ILE HN64301 6.189 4.668 17.155 0.8328 -1.5800 0.8479 + 83ILE CA64302 6.192 4.621 16.951 0.1030 -0.5916 -0.8881 + 83ILE HA64303 6.258 4.544 16.916 1.4554 0.0478 0.1502 + 83ILE CB64304 6.052 4.557 16.969 -0.5193 0.3777 0.2091 + 83ILE HB64305 5.986 4.632 17.018 -1.1212 -0.0821 0.1268 + 83ILE CG264306 5.988 4.513 16.833 0.1862 -0.0391 -0.0007 + 83ILE HG2164307 5.953 4.600 16.772 1.4941 -1.4529 -2.9533 + 83ILE HG2264308 5.902 4.448 16.859 -0.6652 0.2322 -1.9759 + 83ILE HG2364309 6.055 4.443 16.780 -0.4283 -1.6602 1.2999 + 83ILE CG164310 6.060 4.435 17.060 -1.2690 -0.2285 0.2375 + 83ILE HG1164311 5.962 4.384 17.057 -1.2370 -0.2669 -0.3032 + 83ILE HG1264312 6.085 4.461 17.165 -0.1597 -3.2447 0.8405 + 83ILE CD64313 6.158 4.320 17.021 0.0014 0.4509 0.3670 + 83ILE HD164314 6.132 4.278 16.922 -1.0499 -1.9334 1.5853 + 83ILE HD264315 6.139 4.231 17.084 0.5180 0.4292 0.4979 + 83ILE HD364316 6.263 4.355 17.031 0.5210 -0.8282 -0.3784 + 83ILE C64317 6.202 4.717 16.841 -0.4639 0.6433 0.2311 + 83ILE O64318 6.246 4.684 16.730 0.2312 -0.3055 -0.2389 + 84PHE N64319 6.172 4.849 16.865 0.3926 0.1475 0.2867 + 84PHE HN64320 6.142 4.880 16.955 1.0132 0.7460 0.2931 + 84PHE CA64321 6.194 4.946 16.754 -0.5998 0.1551 0.3796 + 84PHE HA64322 6.142 4.914 16.665 2.0937 1.8912 -2.0081 + 84PHE CB64323 6.140 5.086 16.788 -0.7535 0.3475 0.1302 + 84PHE HB164324 6.164 5.110 16.893 -0.5684 2.5493 -0.3673 + 84PHE HB264325 6.029 5.085 16.781 -0.8938 -0.5618 2.0028 + 84PHE CG64326 6.189 5.201 16.701 -0.0902 -0.1449 0.2990 + 84PHE CD164327 6.180 5.197 16.559 -0.3092 -0.2904 -0.6089 + 84PHE HD164328 6.146 5.105 16.514 -0.7252 0.0456 -0.9839 + 84PHE CE164329 6.213 5.309 16.483 0.4760 -0.4469 -0.5464 + 84PHE HE164330 6.208 5.297 16.376 1.7063 1.1602 -0.8207 + 84PHE CZ64331 6.264 5.424 16.545 0.9526 -0.8180 0.4269 + 84PHE HZ64332 6.285 5.514 16.488 0.5045 0.2535 1.8815 + 84PHE CD264333 6.244 5.315 16.762 -0.0566 0.2030 0.0802 + 84PHE HD264334 6.262 5.308 16.868 1.7596 -2.5911 -0.2927 + 84PHE CE264335 6.273 5.427 16.685 0.1147 -0.2227 0.8203 + 84PHE HE264336 6.303 5.512 16.743 0.1330 -0.9195 1.8637 + 84PHE C64337 6.336 4.950 16.694 -0.9394 0.1824 0.0140 + 84PHE O64338 6.357 4.935 16.571 -0.4373 -0.1975 0.0115 + 85ILE N64339 6.438 4.959 16.784 -0.8047 -0.4393 0.8983 + 85ILE HN64340 6.421 4.984 16.879 0.5523 -0.1955 1.0943 + 85ILE CA64341 6.586 4.941 16.750 -0.1658 -0.3741 -0.0016 + 85ILE HA64342 6.598 5.017 16.674 -1.5785 1.5167 1.5532 + 85ILE CB64343 6.671 4.957 16.882 0.7838 0.1888 0.4933 + 85ILE HB64344 6.622 4.896 16.961 1.5563 1.1608 1.7573 + 85ILE CG264345 6.815 4.924 16.865 0.6672 0.1538 0.0380 + 85ILE HG2164346 6.826 4.819 16.830 -0.0841 -0.7063 2.2485 + 85ILE HG2264347 6.876 4.940 16.957 0.3214 -2.1346 0.7196 + 85ILE HG2364348 6.857 4.994 16.789 -1.8873 1.2654 -0.4407 + 85ILE CG164349 6.654 5.102 16.941 0.2596 0.1466 -0.0181 + 85ILE HG1164350 6.727 5.111 17.024 -0.7165 1.6804 0.7014 + 85ILE HG1264351 6.553 5.110 16.986 -1.1677 -3.1260 -2.1755 + 85ILE CD64352 6.684 5.208 16.837 -0.3240 0.1669 0.5332 + 85ILE HD164353 6.763 5.179 16.765 -2.2270 1.7071 -2.3964 + 85ILE HD264354 6.705 5.308 16.881 1.8238 0.3468 -0.7616 + 85ILE HD364355 6.595 5.218 16.770 1.5900 -2.5751 -2.7488 + 85ILE C64356 6.613 4.809 16.676 0.1412 -0.1845 0.2360 + 85ILE O64357 6.664 4.806 16.564 -0.1997 0.2177 0.2720 + 86LEU N64358 6.576 4.696 16.738 -0.4992 0.6860 0.5303 + 86LEU HN64359 6.524 4.688 16.822 0.2292 -3.5647 0.8272 + 86LEU CA64360 6.613 4.558 16.692 0.1681 -0.8718 0.1643 + 86LEU HA64361 6.716 4.568 16.662 -0.2943 1.0330 -0.9584 + 86LEU CB64362 6.588 4.448 16.792 -0.5202 -1.2103 0.6230 + 86LEU HB164363 6.616 4.351 16.743 1.8856 0.2538 -1.1386 + 86LEU HB264364 6.483 4.442 16.827 -0.4528 -4.8651 0.6246 + 86LEU CG64365 6.681 4.456 16.913 -0.3816 -0.5348 0.0050 + 86LEU HG64366 6.679 4.560 16.953 -0.6592 -0.6276 0.2314 + 86LEU CD164367 6.643 4.345 17.014 0.0002 -0.0179 -0.6120 + 86LEU HD1164368 6.623 4.246 16.966 -0.3162 -0.1664 -0.1884 + 86LEU HD1264369 6.541 4.362 17.056 -0.3524 -2.2577 -0.4130 + 86LEU HD1364370 6.708 4.336 17.104 -2.3153 -1.3861 1.0440 + 86LEU CD264371 6.828 4.434 16.865 0.0693 -0.0699 0.0568 + 86LEU HD2164372 6.865 4.500 16.784 -0.5832 -0.4029 -0.5183 + 86LEU HD2264373 6.825 4.331 16.823 0.9530 0.0864 -0.4157 + 86LEU HD2364374 6.897 4.438 16.953 -0.9735 0.5604 0.8706 + 86LEU C64375 6.552 4.525 16.566 -0.2704 -0.0832 -0.1895 + 86LEU O64376 6.625 4.477 16.483 -0.6892 -0.0243 0.7977 + 87VAL N64377 6.423 4.554 16.546 -0.5375 -0.3663 1.3577 + 87VAL HN64378 6.363 4.591 16.617 -0.3558 3.2139 -0.1579 + 87VAL CA64379 6.359 4.530 16.416 0.4068 0.7972 0.7636 + 87VAL HA64380 6.369 4.425 16.394 -0.7047 0.7678 0.3717 + 87VAL CB64381 6.204 4.567 16.405 -0.6551 -0.2067 -0.0360 + 87VAL HB64382 6.206 4.672 16.443 -0.6590 -0.0514 -0.4493 + 87VAL CG164383 6.148 4.564 16.263 -0.2559 -0.0022 0.0591 + 87VAL HG1164384 6.200 4.633 16.193 0.9516 -1.7126 -0.7995 + 87VAL HG1264385 6.044 4.602 16.255 -0.5377 -0.7611 0.0593 + 87VAL HG1364386 6.149 4.461 16.223 2.5210 -0.4772 1.1010 + 87VAL CG264387 6.128 4.478 16.501 0.1812 -0.7018 0.2162 + 87VAL HG2164388 6.019 4.501 16.501 0.2627 -0.2851 -0.1232 + 87VAL HG2264389 6.165 4.473 16.605 0.5712 -2.8364 0.0254 + 87VAL HG2364390 6.147 4.374 16.467 -0.3804 -1.4575 2.0764 + 87VAL C64391 6.422 4.597 16.297 -0.0957 -0.3774 -0.0704 + 87VAL O64392 6.451 4.541 16.197 -0.4997 0.3129 0.1148 + 88TYR N64393 6.456 4.732 16.321 0.2131 -0.2769 0.2848 + 88TYR HN64394 6.435 4.770 16.411 0.9719 -0.8239 0.7053 + 88TYR CA64395 6.524 4.815 16.226 -0.4099 -0.5704 -0.5751 + 88TYR HA64396 6.470 4.827 16.133 -1.0164 1.1737 -0.0504 + 88TYR CB64397 6.540 4.957 16.289 0.4183 -0.3153 0.7398 + 88TYR HB164398 6.609 4.946 16.375 2.9827 0.1715 -1.1364 + 88TYR HB264399 6.440 4.988 16.327 0.0942 -0.0233 -0.3065 + 88TYR CG64400 6.601 5.067 16.201 -0.4138 0.0407 -0.4251 + 88TYR CD164401 6.521 5.136 16.105 -0.2921 0.2792 -0.5370 + 88TYR HD164402 6.413 5.127 16.100 -0.5138 0.8574 1.9449 + 88TYR CE164403 6.583 5.226 16.011 0.1368 1.2833 -0.4172 + 88TYR HE164404 6.529 5.287 15.940 0.3384 1.6188 -0.2833 + 88TYR CZ64405 6.721 5.249 16.025 -0.2792 -0.0179 0.3303 + 88TYR OH64406 6.779 5.344 15.938 -0.2824 0.2089 -0.6029 + 88TYR HH64407 6.707 5.366 15.878 -1.0765 -1.2788 -0.2519 + 88TYR CD264408 6.744 5.089 16.200 -0.0273 0.3567 -0.5909 + 88TYR HD264409 6.805 5.034 16.270 -1.5717 -1.2394 -0.4263 + 88TYR CE264410 6.799 5.187 16.117 -0.5544 -0.0143 0.0972 + 88TYR HE264411 6.905 5.207 16.125 -0.8154 0.9521 1.3985 + 88TYR C64412 6.659 4.760 16.174 -0.4847 0.6538 -0.0463 + 88TYR O64413 6.682 4.765 16.056 -0.7527 0.1885 0.2659 + 89CYS N64414 6.737 4.703 16.271 0.3224 0.0988 0.1074 + 89CYS HN64415 6.719 4.690 16.368 0.5369 -2.0057 -0.0831 + 89CYS CA64416 6.856 4.626 16.231 0.6591 0.2155 -0.1624 + 89CYS HA64417 6.909 4.698 16.170 0.2068 0.4313 -0.3050 + 89CYS CB64418 6.956 4.611 16.348 -0.6549 0.2604 1.0709 + 89CYS HB164419 7.055 4.586 16.304 -1.1683 -0.3584 0.2471 + 89CYS HB264420 6.915 4.520 16.397 -0.6260 -0.4750 -0.2289 + 89CYS SG64421 6.979 4.744 16.466 0.2244 0.2308 0.0195 + 89CYS HG164422 6.856 4.774 16.505 -0.1456 1.0678 -1.6825 + 89CYS C64423 6.839 4.493 16.155 0.2885 0.0804 0.0619 + 89CYS O64424 6.926 4.462 16.070 0.7372 -0.1612 -0.2419 + 90THR N64425 6.731 4.414 16.196 -0.2170 -0.2007 -0.2886 + 90THR HN64426 6.663 4.455 16.256 -0.4234 -0.4975 -0.3180 + 90THR CA64427 6.731 4.271 16.169 0.1519 0.2131 1.3291 + 90THR HA64428 6.828 4.233 16.140 -0.5462 -0.0222 -0.8677 + 90THR CB64429 6.692 4.192 16.289 -0.2410 0.5755 0.9387 + 90THR HB64430 6.663 4.087 16.265 -0.6699 0.6493 1.1358 + 90THR OG164431 6.578 4.246 16.362 -0.6228 0.1975 -0.3538 + 90THR HG164432 6.610 4.321 16.412 1.7301 -1.9021 1.5944 + 90THR CG264433 6.810 4.182 16.381 0.5490 -0.2037 -0.4303 + 90THR HG2164434 6.844 4.285 16.407 -0.9152 0.4604 -1.0264 + 90THR HG2264435 6.894 4.127 16.333 0.1699 0.3013 -1.7213 + 90THR HG2364436 6.789 4.136 16.480 -0.9901 1.5587 0.1085 + 90THR C64437 6.636 4.227 16.058 -0.0507 -0.1390 0.1731 + 90THR O64438 6.647 4.122 15.994 -0.6813 0.0355 -0.3016 + 91ALA N64439 6.537 4.312 16.020 0.2078 -0.0393 0.0693 + 91ALA HN64440 6.522 4.402 16.061 0.1384 -0.2353 0.4785 + 91ALA CA64441 6.444 4.280 15.918 0.4130 -0.2993 0.3662 + 91ALA HA64442 6.391 4.190 15.944 1.1789 -1.1769 -1.0349 + 91ALA CB64443 6.348 4.396 15.900 -0.0757 0.2357 -0.1437 + 91ALA HB164444 6.285 4.402 15.992 1.0381 1.9932 0.5572 + 91ALA HB264445 6.280 4.376 15.814 0.8262 -0.7958 -0.6456 + 91ALA HB364446 6.407 4.489 15.893 0.8121 -0.3707 -0.9560 + 91ALA C64447 6.507 4.257 15.781 0.8161 -1.2794 0.1854 + 91ALA O64448 6.477 4.164 15.707 0.2732 0.1088 -0.0949 + 92GLY N64449 6.610 4.329 15.742 0.0564 -0.2033 -0.1290 + 92GLY HN64450 6.653 4.392 15.807 -1.0294 0.0255 0.3879 + 92GLY CA64451 6.677 4.298 15.619 0.3559 -1.2686 0.0154 + 92GLY HA164452 6.741 4.378 15.584 0.4627 -1.6390 -0.6541 + 92GLY HA264453 6.603 4.291 15.541 1.4618 -2.9925 -0.9601 + 92GLY C64454 6.760 4.172 15.604 0.5571 -0.4322 0.3701 + 92GLY O64455 6.782 4.126 15.492 -0.2638 1.2403 0.4453 + 93ILE N64456 6.800 4.112 15.716 0.2902 -0.2410 0.1000 + 93ILE HN64457 6.764 4.147 15.802 1.4980 -1.3760 1.1353 + 93ILE CA64458 6.872 3.981 15.726 -0.2214 0.0126 -0.5807 + 93ILE HA64459 6.898 3.958 15.623 0.9741 -1.5670 0.0490 + 93ILE CB64460 6.995 3.983 15.814 -0.5330 -0.3646 0.1474 + 93ILE HB64461 6.970 3.993 15.921 -0.4015 -1.6350 0.3110 + 93ILE CG264462 7.071 3.856 15.809 -0.6373 0.7657 0.1745 + 93ILE HG2164463 7.014 3.778 15.864 1.4130 -1.9279 -1.2870 + 93ILE HG2264464 7.166 3.860 15.866 1.2724 -1.6756 -2.5219 + 93ILE HG2364465 7.086 3.824 15.704 -0.2990 1.0563 0.1326 + 93ILE CG164466 7.085 4.098 15.785 -1.1832 -0.2655 0.2937 + 93ILE HG1164467 7.159 4.102 15.868 -0.1017 0.5768 -0.6757 + 93ILE HG1264468 7.027 4.192 15.797 -1.6258 -0.5744 0.6277 + 93ILE CD64469 7.163 4.103 15.654 0.0511 -0.2101 0.4789 + 93ILE HD164470 7.237 4.022 15.639 1.5010 1.0867 0.4913 + 93ILE HD264471 7.192 4.205 15.622 -2.1036 -0.6980 -3.7130 + 93ILE HD364472 7.097 4.080 15.568 0.3860 -0.6053 0.3236 + 93ILE C64473 6.772 3.867 15.761 0.3003 0.5903 0.4053 + 93ILE O64474 6.767 3.768 15.686 -0.1655 0.3751 -0.3658 + 94SER N64475 6.703 3.881 15.868 -0.5902 -0.0206 0.0484 + 94SER HN64476 6.691 3.963 15.923 0.2198 0.8660 -1.0508 + 94SER CA64477 6.607 3.775 15.910 -0.0205 -0.2352 -0.9408 + 94SER HA64478 6.622 3.678 15.864 2.1913 -0.1095 -0.5601 + 94SER CB64479 6.601 3.741 16.065 -0.4726 0.2753 0.1668 + 94SER HB164480 6.704 3.714 16.096 -0.4155 -1.4832 -1.3874 + 94SER HB264481 6.540 3.649 16.079 1.5828 -1.0800 0.5744 + 94SER OG64482 6.564 3.848 16.150 0.3543 -0.2828 -0.3933 + 94SER HG164483 6.528 3.815 16.233 1.3818 -0.0332 0.1671 + 94SER C64484 6.459 3.800 15.885 -0.2151 0.4600 -0.4713 + 94SER O64485 6.381 3.704 15.880 -0.0884 -0.4130 -0.4478 + 95GLY N64486 6.421 3.925 15.910 0.0428 -0.3797 0.2202 + 95GLY HN64487 6.496 3.982 15.942 -1.1557 1.4007 0.0071 + 95GLY CA64488 6.283 3.965 15.927 -0.0535 -0.1496 -0.8232 + 95GLY HA164489 6.217 3.880 15.914 -0.9453 0.3249 0.3778 + 95GLY HA264490 6.256 4.043 15.858 0.6025 0.8407 0.0154 + 95GLY C64491 6.243 4.011 16.069 -0.4173 -0.1183 0.5279 + 95GLY O64492 6.131 4.042 16.103 -0.1523 -0.2902 0.3915 + 96GLY N64493 6.341 4.018 16.159 -0.1856 -0.2073 -0.0380 + 96GLY HN64494 6.422 3.962 16.141 -0.0324 -0.0089 0.0236 + 96GLY CA64495 6.335 4.077 16.286 0.6094 -0.1391 0.8516 + 96GLY HA164496 6.321 4.184 16.285 1.8050 0.0726 -1.9083 + 96GLY HA264497 6.427 4.046 16.334 -0.0074 -2.4354 0.6763 + 96GLY C64498 6.230 4.032 16.389 -0.4611 0.1473 -0.2222 + 96GLY O64499 6.146 4.108 16.437 0.0260 -0.2031 -0.0364 + 97HSD N64500 6.221 3.895 16.404 -0.0752 -0.6879 0.8555 + 97HSD HN64501 6.292 3.839 16.363 -0.4726 -0.8661 0.3896 + 97HSD CA64502 6.109 3.825 16.468 0.1569 -0.2757 0.2495 + 97HSD HA64503 6.011 3.845 16.427 -0.3348 -2.9372 -0.0707 + 97HSD CB64504 6.116 3.675 16.439 0.8324 0.3610 -0.0937 + 97HSD HB164505 6.029 3.631 16.492 1.0438 -2.5505 -1.9342 + 97HSD HB264506 6.213 3.633 16.473 2.5433 0.2995 -4.3856 + 97HSD ND164507 6.209 3.683 16.201 -0.2904 -0.0352 -0.8797 + 97HSD HD164508 6.302 3.707 16.228 -0.4043 0.9879 -1.3420 + 97HSD CG64509 6.107 3.652 16.292 0.1369 0.3244 0.1254 + 97HSD CE164510 6.161 3.641 16.082 0.2591 -0.1343 0.1036 + 97HSD HE164511 6.211 3.641 15.985 1.8612 0.6285 0.8805 + 97HSD NE264512 6.040 3.583 16.090 0.1791 0.2990 -0.1690 + 97HSD CD264513 6.004 3.592 16.219 -0.0423 -0.2817 -0.3077 + 97HSD HD264514 5.910 3.563 16.263 0.7364 1.0473 2.4228 + 97HSD C64515 6.114 3.855 16.618 0.2562 -0.2169 -0.2388 + 97HSD O64516 6.014 3.908 16.670 -0.3516 -0.2037 0.3561 + 98ILE N64517 6.225 3.826 16.686 -0.2363 -0.3641 0.3919 + 98ILE HN64518 6.288 3.782 16.622 -2.6541 -2.1947 -0.9294 + 98ILE CA64519 6.249 3.840 16.827 0.0186 -0.0203 -0.0057 + 98ILE HA64520 6.349 3.801 16.841 0.6139 1.2203 -0.7420 + 98ILE CB64521 6.232 3.983 16.878 -0.2093 -0.4936 0.2621 + 98ILE HB64522 6.131 4.028 16.876 0.3052 0.7705 1.1817 + 98ILE CG264523 6.273 4.006 17.020 -0.0246 -0.1639 -0.2191 + 98ILE HG2164524 6.316 4.104 17.051 0.8946 -1.1303 1.7632 + 98ILE HG2264525 6.351 3.931 17.047 -1.2479 -0.6562 2.1806 + 98ILE HG2364526 6.187 4.002 17.090 -0.6104 0.8954 -0.8564 + 98ILE CG164527 6.318 4.083 16.793 -0.1552 -0.4382 0.5385 + 98ILE HG1164528 6.321 4.183 16.841 1.9916 -0.5625 0.7597 + 98ILE HG1264529 6.271 4.111 16.696 -1.0089 1.5670 1.4611 + 98ILE CD64530 6.456 4.038 16.763 0.5697 0.1445 -0.4938 + 98ILE HD164531 6.510 4.129 16.731 0.8127 -0.3266 -1.4717 + 98ILE HD264532 6.459 3.971 16.674 -2.7670 -0.1846 -0.4909 + 98ILE HD364533 6.500 3.992 16.854 2.6850 1.2122 -0.9109 + 98ILE C64534 6.159 3.750 16.917 -0.2556 0.4331 -0.6882 + 98ILE O64535 6.195 3.698 17.019 -0.2683 0.2893 -0.7316 + 99ASN N64536 6.036 3.722 16.877 -0.2875 -0.4242 -0.6222 + 99ASN HN64537 6.011 3.760 16.788 0.0539 1.1733 -0.0791 + 99ASN CA64538 5.931 3.666 16.951 0.3423 0.5612 0.8440 + 99ASN HA64539 5.969 3.634 17.047 -1.8057 -5.2217 0.1863 + 99ASN CB64540 5.822 3.773 16.981 -0.1630 -0.0506 -0.4889 + 99ASN HB164541 5.779 3.805 16.883 -1.3354 -4.2712 -1.5704 + 99ASN HB264542 5.878 3.848 17.041 -0.6208 -0.0246 -0.0899 + 99ASN CG64543 5.707 3.728 17.065 -0.6779 -0.0778 -0.2080 + 99ASN OD164544 5.688 3.607 17.084 -0.0030 -0.3853 0.1380 + 99ASN ND264545 5.625 3.818 17.126 0.1481 -0.7751 -0.8527 + 99ASN HD2164546 5.557 3.791 17.193 -0.5048 0.2574 -1.0854 + 99ASN HD2264547 5.631 3.913 17.094 0.4980 0.6113 2.7835 + 99ASN C64548 5.877 3.541 16.879 -0.4399 -0.1568 0.1861 + 99ASN O64549 5.820 3.543 16.769 0.4348 -0.7664 0.0617 + 100PRO N64550 5.891 3.420 16.942 -0.3680 0.0863 0.3469 + 100PRO CD64551 5.988 3.396 17.044 0.0004 1.2495 0.2939 + 100PRO HD164552 5.952 3.446 17.136 -2.6298 -1.0055 0.6100 + 100PRO HD264553 6.088 3.427 17.008 -0.2305 2.3630 0.5888 + 100PRO CA64554 5.834 3.291 16.895 -0.0906 -0.6114 0.2338 + 100PRO HA64555 5.887 3.255 16.807 1.3812 1.1033 0.3507 + 100PRO CB64556 5.855 3.199 17.013 -0.3396 0.1937 -0.5087 + 100PRO HB164557 5.857 3.093 16.980 0.0117 -0.0088 0.1619 + 100PRO HB264558 5.785 3.217 17.097 -0.2517 0.8931 -0.5808 + 100PRO CG64559 5.989 3.240 17.072 0.9548 -0.2996 0.2289 + 100PRO HG164560 5.992 3.206 17.178 -1.0443 0.8913 0.7301 + 100PRO HG264561 6.078 3.196 17.022 0.3230 0.4602 -1.6619 + 100PRO C64562 5.689 3.288 16.857 0.4734 0.7745 0.0502 + 100PRO O64563 5.645 3.212 16.765 0.0819 0.5333 -0.3591 + 101ALA N64564 5.602 3.361 16.926 -0.0180 -0.2797 -0.2463 + 101ALA HN64565 5.633 3.419 17.001 2.1585 -1.6460 0.0007 + 101ALA CA64566 5.465 3.363 16.911 0.7101 0.6346 -0.5804 + 101ALA HA64567 5.434 3.260 16.897 0.2005 0.7503 -0.3158 + 101ALA CB64568 5.400 3.429 17.045 -0.0168 0.2574 0.4700 + 101ALA HB164569 5.461 3.514 17.083 -1.2104 -0.5078 4.6114 + 101ALA HB264570 5.399 3.348 17.122 -1.0531 0.1026 0.3130 + 101ALA HB364571 5.295 3.458 17.022 0.9210 1.7177 -2.4854 + 101ALA C64572 5.428 3.456 16.792 0.6948 0.2696 -0.1689 + 101ALA O64573 5.331 3.427 16.724 -0.3375 0.4527 -1.0152 + 102VAL N64574 5.509 3.565 16.765 0.3256 0.7803 0.1163 + 102VAL HN64575 5.588 3.591 16.820 0.6535 2.5856 -1.1426 + 102VAL CA64576 5.499 3.635 16.637 -0.4617 -0.9122 0.0425 + 102VAL HA64577 5.394 3.652 16.614 -0.0879 -1.1563 -2.0202 + 102VAL CB64578 5.576 3.769 16.629 0.0279 -0.3419 0.2695 + 102VAL HB64579 5.681 3.746 16.659 -0.2874 -2.0099 0.2251 + 102VAL CG164580 5.585 3.825 16.484 0.3105 0.2166 -0.4772 + 102VAL HG1164581 5.630 3.760 16.407 -2.8100 -1.3367 -1.1146 + 102VAL HG1264582 5.642 3.921 16.487 -1.2145 1.1864 -1.1395 + 102VAL HG1364583 5.484 3.846 16.444 0.6853 0.5422 -1.2823 + 102VAL CG264584 5.505 3.878 16.715 -0.6638 -0.4005 0.1078 + 102VAL HG2164585 5.556 3.976 16.713 -3.5552 1.2149 -1.2047 + 102VAL HG2264586 5.501 3.844 16.820 -2.6038 -0.0930 0.1750 + 102VAL HG2364587 5.408 3.895 16.663 0.4640 -0.6777 -2.2381 + 102VAL C64588 5.538 3.547 16.523 -0.2324 0.7686 0.1534 + 102VAL O64589 5.467 3.533 16.425 0.5623 0.5025 -0.0815 + 103THR N64590 5.652 3.472 16.539 0.4773 -0.3595 -0.4185 + 103THR HN64591 5.702 3.473 16.626 -0.6289 -0.3830 0.2319 + 103THR CA64592 5.692 3.370 16.446 0.2777 -0.3569 0.3930 + 103THR HA64593 5.721 3.411 16.350 -0.2431 -1.4023 -0.2363 + 103THR CB64594 5.815 3.304 16.493 0.2009 0.2621 0.6366 + 103THR HB64595 5.798 3.253 16.590 1.0037 -1.9757 -0.3257 + 103THR OG164596 5.914 3.402 16.518 0.3290 0.6178 -0.0161 + 103THR HG164597 5.881 3.463 16.585 0.3067 1.0062 -0.3721 + 103THR CG264598 5.874 3.221 16.378 0.0492 1.2377 0.5548 + 103THR HG2164599 5.968 3.165 16.399 -0.9558 -1.2963 -1.1788 + 103THR HG2264600 5.896 3.280 16.286 0.5442 1.0373 0.5389 + 103THR HG2364601 5.805 3.140 16.344 1.1703 0.9974 -1.3354 + 103THR C64602 5.572 3.270 16.425 -0.2049 0.2970 0.3974 + 103THR O64603 5.540 3.241 16.309 0.4201 -0.0536 0.1410 + 104PHE N64604 5.504 3.227 16.533 -0.6585 -0.6835 -0.3053 + 104PHE HN64605 5.536 3.266 16.618 -2.1506 0.0230 -0.0415 + 104PHE CA64606 5.393 3.136 16.533 -0.2694 -0.3612 -0.0270 + 104PHE HA64607 5.425 3.054 16.471 2.2119 1.3690 -1.1908 + 104PHE CB64608 5.364 3.083 16.673 0.3752 0.0577 -0.0719 + 104PHE HB164609 5.329 3.150 16.755 4.1071 -0.7046 2.3793 + 104PHE HB264610 5.457 3.036 16.712 0.5558 0.0442 -0.5104 + 104PHE CG64611 5.268 2.965 16.682 -0.1390 0.1346 -0.1067 + 104PHE CD164612 5.299 2.839 16.632 -0.5752 -0.3156 -0.2588 + 104PHE HD164613 5.397 2.827 16.588 -1.3236 -0.2333 -2.0096 + 104PHE CE164614 5.215 2.728 16.643 0.3488 -0.6336 0.8490 + 104PHE HE164615 5.235 2.632 16.599 -0.4234 -0.3237 -0.2402 + 104PHE CZ64616 5.083 2.753 16.685 -0.1871 -0.1695 0.0738 + 104PHE HZ64617 5.018 2.669 16.706 -0.6520 0.2208 0.2045 + 104PHE CD264618 5.143 2.980 16.740 -0.6166 -0.2481 0.4591 + 104PHE HD264619 5.104 3.075 16.775 -0.6701 -0.6486 1.5140 + 104PHE CE264620 5.046 2.875 16.738 -0.0568 -0.9374 -0.0430 + 104PHE HE264621 4.944 2.882 16.774 -0.0381 -0.6082 -0.0568 + 104PHE C64622 5.275 3.195 16.462 0.6091 -0.2400 -0.0006 + 104PHE O64623 5.218 3.129 16.376 -0.1751 -0.3646 -0.0994 + 105GLY N64624 5.247 3.323 16.481 0.2994 -0.0699 0.4354 + 105GLY HN64625 5.294 3.380 16.547 -0.7402 -0.2364 1.3529 + 105GLY CA64626 5.142 3.395 16.402 -0.2935 0.4697 -0.5881 + 105GLY HA164627 5.139 3.493 16.448 -1.1293 0.1352 0.0969 + 105GLY HA264628 5.047 3.345 16.412 -0.4087 0.3424 -2.1102 + 105GLY C64629 5.175 3.409 16.258 -0.2155 -0.1427 0.4916 + 105GLY O64630 5.092 3.405 16.166 -0.1247 -0.0268 -0.2580 + 106LEU N64631 5.304 3.451 16.217 0.7130 -0.1716 0.3533 + 106LEU HN64632 5.367 3.472 16.292 0.2258 -0.8668 0.9769 + 106LEU CA64633 5.343 3.459 16.076 -0.1626 0.2107 0.3011 + 106LEU HA64634 5.276 3.532 16.032 1.4605 0.9798 -1.0036 + 106LEU CB64635 5.486 3.523 16.055 0.0923 0.1579 -0.5629 + 106LEU HB164636 5.528 3.505 15.954 -0.6292 0.5670 -0.9479 + 106LEU HB264637 5.556 3.471 16.123 -1.7941 -0.7188 0.7812 + 106LEU CG64638 5.487 3.680 16.065 -0.3794 -0.1197 0.5548 + 106LEU HG64639 5.421 3.721 16.145 0.3411 3.3567 -0.4518 + 106LEU CD164640 5.627 3.738 16.080 0.2989 -0.0337 0.2772 + 106LEU HD1164641 5.627 3.846 16.102 1.8520 -0.0793 0.6321 + 106LEU HD1264642 5.689 3.729 15.988 1.1829 -0.6302 0.9042 + 106LEU HD1364643 5.677 3.685 16.164 0.3322 -1.0798 -0.3704 + 106LEU CD264644 5.427 3.747 15.940 0.0234 -0.1117 -0.0834 + 106LEU HD2164645 5.435 3.855 15.965 1.7067 -0.0371 -0.7915 + 106LEU HD2264646 5.317 3.734 15.939 -0.3655 1.4105 3.9229 + 106LEU HD2364647 5.484 3.725 15.847 1.3798 1.1783 0.4089 + 106LEU C64648 5.343 3.324 15.997 0.0802 -0.0629 -0.2360 + 106LEU O64649 5.318 3.320 15.877 -0.4760 0.2250 0.3344 + 107LEU N64650 5.377 3.208 16.061 -0.2891 -0.2448 0.7927 + 107LEU HN64651 5.420 3.214 16.151 -0.2416 0.2325 0.7382 + 107LEU CA64652 5.363 3.076 16.001 -0.2098 0.1331 0.1402 + 107LEU HA64653 5.403 3.070 15.901 0.3813 0.0400 0.3741 + 107LEU CB64654 5.411 2.973 16.110 0.3801 -0.1296 -0.2719 + 107LEU HB164655 5.357 2.985 16.207 2.5332 -0.3838 1.0188 + 107LEU HB264656 5.518 2.990 16.135 -0.4505 2.1109 2.2461 + 107LEU CG64657 5.385 2.822 16.087 1.2287 -0.1196 -0.3641 + 107LEU HG64658 5.276 2.813 16.067 0.8086 1.3539 1.1107 + 107LEU CD164659 5.459 2.775 15.967 -0.8150 -0.4656 -0.0044 + 107LEU HD1164660 5.570 2.772 15.977 -0.6126 0.6761 -1.5973 + 107LEU HD1264661 5.418 2.835 15.883 -0.6672 0.5217 0.6238 + 107LEU HD1364662 5.434 2.667 15.956 -1.4856 -0.3338 0.2071 + 107LEU CD264663 5.415 2.729 16.209 -0.6923 0.1646 0.0515 + 107LEU HD2164664 5.390 2.623 16.184 -0.9273 0.5634 -1.5141 + 107LEU HD2264665 5.370 2.754 16.308 -0.4747 1.1289 -0.0833 + 107LEU HD2364666 5.524 2.737 16.229 -0.4008 -3.9044 1.0952 + 107LEU C64667 5.224 3.046 15.969 0.0676 0.4136 0.0805 + 107LEU O64668 5.191 3.005 15.856 0.3392 0.6426 -0.1642 + 108LEU N64669 5.132 3.073 16.066 0.2756 0.0740 0.5041 + 108LEU HN64670 5.168 3.117 16.148 1.5952 0.1209 -0.0810 + 108LEU CA64671 4.988 3.067 16.052 -0.3916 0.5397 -0.2502 + 108LEU HA64672 4.966 2.973 16.003 -0.8098 0.2907 0.4143 + 108LEU CB64673 4.924 3.080 16.187 -0.0189 0.5996 -0.2660 + 108LEU HB164674 4.813 3.093 16.182 -0.0272 1.1684 1.1488 + 108LEU HB264675 4.956 3.173 16.238 2.0000 -0.3562 0.2888 + 108LEU CG64676 4.950 2.967 16.282 0.0612 0.0257 -0.3957 + 108LEU HG64677 5.058 2.941 16.287 -0.1249 -0.7011 -0.0725 + 108LEU CD164678 4.906 3.004 16.420 0.3685 0.4296 0.2948 + 108LEU HD1164679 4.801 3.039 16.415 0.4065 0.8451 1.8585 + 108LEU HD1264680 4.966 3.086 16.465 3.7731 -0.9912 -1.3393 + 108LEU HD1364681 4.906 2.914 16.487 -0.9084 1.2267 1.4173 + 108LEU CD264682 4.879 2.841 16.228 -0.2544 0.1072 -0.6037 + 108LEU HD2164683 4.898 2.756 16.297 -0.7059 0.7074 0.2738 + 108LEU HD2264684 4.919 2.805 16.131 -0.9884 1.4466 -1.4167 + 108LEU HD2364685 4.769 2.856 16.227 -0.1892 0.5719 -1.5614 + 108LEU C64686 4.931 3.172 15.955 -0.5373 -0.4490 0.1463 + 108LEU O64687 4.823 3.163 15.909 0.5074 -0.0075 0.7030 + 109ALA N64688 5.009 3.274 15.919 0.2607 0.3170 0.2190 + 109ALA HN64689 5.095 3.295 15.965 0.6420 1.4290 -0.9549 + 109ALA CA64690 4.977 3.369 15.819 -0.5952 0.3611 0.7080 + 109ALA HA64691 4.870 3.379 15.811 -0.7531 -1.9121 -1.0711 + 109ALA CB64692 5.034 3.506 15.841 0.6775 -0.3453 0.3245 + 109ALA HB164693 5.142 3.493 15.862 0.9408 1.4642 0.3038 + 109ALA HB264694 4.979 3.567 15.916 -0.0240 0.5804 -0.9157 + 109ALA HB364695 5.025 3.569 15.750 1.0990 0.2316 0.6755 + 109ALA C64696 5.018 3.317 15.687 0.5914 0.1161 -0.6313 + 109ALA O64697 4.967 3.357 15.585 0.5325 0.3199 -0.1227 + 110ARG N64698 5.108 3.214 15.692 0.0473 -1.1811 0.2657 + 110ARG HN64699 5.135 3.168 15.776 1.6143 -0.2618 0.2917 + 110ARG CA64700 5.158 3.145 15.575 -0.6795 -0.6889 0.0265 + 110ARG HA64701 5.199 3.058 15.624 1.6273 0.2418 -0.1422 + 110ARG CB64702 5.053 3.091 15.478 0.0731 -0.1727 0.0927 + 110ARG HB164703 5.112 3.037 15.401 -0.3208 -0.2503 -0.1563 + 110ARG HB264704 5.002 3.172 15.421 2.4289 0.6455 -0.9529 + 110ARG CG64705 4.948 2.992 15.537 -0.2756 0.1741 -0.3996 + 110ARG HG164706 4.905 3.036 15.630 -1.0359 -2.2020 0.4336 + 110ARG HG264707 5.013 2.909 15.572 -0.0546 -0.2059 -1.6894 + 110ARG CD64708 4.845 2.938 15.440 0.2403 -0.7273 0.7527 + 110ARG HD164709 4.793 3.021 15.387 3.8707 -0.0544 -2.1626 + 110ARG HD264710 4.777 2.885 15.510 0.0295 1.0341 1.9391 + 110ARG NE64711 4.892 2.824 15.352 -0.5677 0.2620 0.0808 + 110ARG HE64712 4.990 2.821 15.334 -1.0228 2.1838 -3.5658 + 110ARG CZ64713 4.814 2.727 15.308 -0.1313 -0.5610 0.7250 + 110ARG NH164714 4.866 2.625 15.241 0.6377 0.2477 -0.1605 + 110ARG HH1164715 4.959 2.629 15.204 1.5365 1.1481 2.0578 + 110ARG HH1264716 4.807 2.544 15.232 -0.4100 1.0133 -0.3310 + 110ARG NH264717 4.681 2.727 15.323 0.3281 0.2935 0.2429 + 110ARG HH2164718 4.636 2.811 15.351 -2.5299 -1.9770 3.2937 + 110ARG HH2264719 4.630 2.668 15.259 -2.6879 1.8934 0.9948 + 110ARG C64720 5.272 3.222 15.508 0.0961 -0.3560 0.1973 + 110ARG O64721 5.301 3.206 15.388 -0.2109 0.3889 -0.2471 + 111LYS N64722 5.335 3.302 15.588 -0.7539 -0.1950 0.2084 + 111LYS HN64723 5.306 3.299 15.683 0.1650 -0.2862 0.4880 + 111LYS CA64724 5.455 3.387 15.543 0.7874 0.5084 0.2989 + 111LYS HA64725 5.446 3.371 15.436 2.7754 -1.5033 0.3571 + 111LYS CB64726 5.443 3.539 15.576 -0.5549 -0.3749 -0.6942 + 111LYS HB164727 5.525 3.602 15.535 -0.8736 0.1740 -0.4951 + 111LYS HB264728 5.449 3.549 15.687 0.7478 -1.7946 -0.6069 + 111LYS CG64729 5.318 3.615 15.533 0.8650 -0.1922 0.3381 + 111LYS HG164730 5.313 3.717 15.577 0.5053 0.5565 -1.3380 + 111LYS HG264731 5.225 3.572 15.574 -0.1271 2.2379 0.8163 + 111LYS CD64732 5.306 3.630 15.379 -0.1264 0.4992 0.2307 + 111LYS HD164733 5.332 3.537 15.323 2.6281 0.8114 0.8653 + 111LYS HD264734 5.381 3.711 15.367 -0.7939 1.5732 2.7506 + 111LYS CE64735 5.169 3.684 15.338 -0.1095 -0.3860 0.4471 + 111LYS HE164736 5.151 3.779 15.392 -1.5398 -0.5383 0.2724 + 111LYS HE264737 5.097 3.607 15.373 -0.0143 -0.3859 0.6443 + 111LYS NZ64738 5.168 3.725 15.193 -0.4491 -0.6760 -0.0989 + 111LYS HZ164739 5.247 3.788 15.169 -1.7201 0.7459 -0.7570 + 111LYS HZ264740 5.079 3.777 15.181 -3.0876 -3.9772 2.9934 + 111LYS HZ364741 5.169 3.646 15.125 0.7448 -0.2624 -0.5895 + 111LYS C64742 5.591 3.336 15.592 -0.1365 -1.2071 0.0137 + 111LYS O64743 5.697 3.383 15.542 -0.2070 0.0100 -0.2651 + 112VAL N64744 5.586 3.222 15.674 1.0494 0.0449 0.2712 + 112VAL HN64745 5.498 3.183 15.702 0.1200 3.2640 2.3157 + 112VAL CA64746 5.706 3.164 15.733 0.1358 0.4293 0.2205 + 112VAL HA64747 5.789 3.191 15.669 -0.3558 1.9491 0.1778 + 112VAL CB64748 5.734 3.204 15.883 -0.5929 0.5040 0.8342 + 112VAL HB64749 5.647 3.195 15.951 -0.4757 0.8710 1.0386 + 112VAL CG164750 5.847 3.113 15.937 -0.6715 0.4348 -0.3907 + 112VAL HG1164751 5.931 3.119 15.865 0.0965 1.9991 0.5582 + 112VAL HG1264752 5.818 3.011 15.970 1.2277 0.2816 0.9870 + 112VAL HG1364753 5.884 3.157 16.033 -2.1013 -0.9539 0.8591 + 112VAL CG264754 5.775 3.349 15.879 0.0555 0.0382 0.2672 + 112VAL HG2164755 5.779 3.383 15.985 0.0479 0.1764 0.2231 + 112VAL HG2264756 5.700 3.406 15.820 -1.7136 0.0585 2.4284 + 112VAL HG2364757 5.876 3.370 15.837 -0.4784 -1.3210 -1.8420 + 112VAL C64758 5.687 3.013 15.711 0.5781 0.3925 -0.2457 + 112VAL O64759 5.575 2.966 15.730 -0.4902 -0.2251 -0.3016 + 113SER N64760 5.790 2.938 15.672 0.3909 0.1928 -0.1343 + 113SER HN64761 5.872 2.979 15.633 1.4441 -0.5729 1.2124 + 113SER CA64762 5.791 2.795 15.654 -0.0128 0.4455 -0.9341 + 113SER HA64763 5.693 2.766 15.619 0.1653 -0.5855 -0.6102 + 113SER CB64764 5.901 2.737 15.564 -0.3039 -0.3576 0.0230 + 113SER HB164765 5.893 2.777 15.460 0.7888 -1.3815 -0.4853 + 113SER HB264766 5.885 2.628 15.551 -0.0699 -0.2947 -0.8630 + 113SER OG64767 6.037 2.753 15.607 -0.5251 0.4734 -0.3986 + 113SER HG164768 6.095 2.738 15.532 1.6627 0.2402 1.2401 + 113SER C64769 5.815 2.729 15.789 -0.4600 0.9600 0.3239 + 113SER O64770 5.894 2.777 15.870 0.2087 0.0450 -0.1337 + 114LEU N64771 5.760 2.605 15.811 0.5942 -0.3898 -0.2778 + 114LEU HN64772 5.717 2.569 15.729 -1.1771 0.8339 0.0465 + 114LEU CA64773 5.774 2.529 15.934 -0.4128 -0.2037 0.4446 + 114LEU HA64774 5.726 2.583 16.015 1.4054 0.3695 1.1879 + 114LEU CB64775 5.704 2.399 15.910 0.1204 0.0923 -0.6098 + 114LEU HB164776 5.762 2.351 15.829 -0.2485 -0.5876 -0.4810 + 114LEU HB264777 5.602 2.410 15.868 -0.9302 -2.6040 1.0006 + 114LEU CG64778 5.701 2.314 16.042 0.2879 0.4747 -0.0917 + 114LEU HG64779 5.801 2.292 16.085 -0.2679 1.7784 2.0097 + 114LEU CD164780 5.611 2.379 16.145 0.4139 0.0001 0.1227 + 114LEU HD1164781 5.606 2.312 16.234 -2.0948 -0.5583 -0.3504 + 114LEU HD1264782 5.505 2.383 16.112 0.5255 0.0623 -0.2294 + 114LEU HD1364783 5.643 2.482 16.169 1.1230 -0.1554 -0.1276 + 114LEU CD264784 5.651 2.177 15.996 -0.1888 -0.2579 -0.6511 + 114LEU HD2164785 5.714 2.138 15.914 1.2078 -0.6829 0.5665 + 114LEU HD2264786 5.546 2.161 15.966 -0.2755 -1.1710 0.0889 + 114LEU HD2364787 5.675 2.111 16.082 0.8905 0.5876 -0.2799 + 114LEU C64788 5.917 2.508 15.985 -0.2167 0.3908 0.0075 + 114LEU O64789 5.956 2.541 16.097 0.3331 -0.3437 0.3853 + 115ILE N64790 6.006 2.462 15.889 -0.2206 1.0196 -0.1393 + 115ILE HN64791 5.975 2.432 15.799 1.3182 -0.9169 -0.0995 + 115ILE CA64792 6.151 2.451 15.912 0.2110 1.1883 -0.4809 + 115ILE HA64793 6.168 2.393 16.001 1.9167 0.2283 -1.3803 + 115ILE CB64794 6.223 2.382 15.795 -0.4504 -0.0358 0.1468 + 115ILE HB64795 6.183 2.413 15.696 0.7339 0.2368 -0.2708 + 115ILE CG264796 6.372 2.388 15.794 0.5344 -0.4451 -0.1559 + 115ILE HG2164797 6.416 2.324 15.715 0.4765 0.7518 -1.1752 + 115ILE HG2264798 6.412 2.379 15.897 1.5537 1.0295 -0.3909 + 115ILE HG2364799 6.391 2.492 15.761 1.9225 -0.6368 -0.0437 + 115ILE CG164800 6.175 2.231 15.805 0.5268 0.4801 0.3428 + 115ILE HG1164801 6.235 2.177 15.729 1.0041 -2.0528 2.3561 + 115ILE HG1264802 6.075 2.214 15.760 0.2265 1.5938 0.5612 + 115ILE CD64803 6.202 2.149 15.935 1.4731 -0.6293 -0.2762 + 115ILE HD164804 6.183 2.039 15.935 -0.9843 -0.2730 1.0872 + 115ILE HD264805 6.142 2.183 16.022 0.9737 -0.0219 -0.8466 + 115ILE HD364806 6.306 2.170 15.969 0.4047 1.0523 2.2160 + 115ILE C64807 6.221 2.582 15.944 0.5449 -0.4020 0.2039 + 115ILE O64808 6.310 2.578 16.029 -0.3145 0.0886 0.1192 + 116ARG N64809 6.190 2.702 15.885 0.7183 0.7643 -0.1117 + 116ARG HN64810 6.114 2.703 15.821 -1.3771 -2.2355 2.0493 + 116ARG CA64811 6.238 2.826 15.925 0.0000 -0.0068 -0.1567 + 116ARG HA64812 6.346 2.823 15.926 0.0348 0.3151 -1.1520 + 116ARG CB64813 6.210 2.928 15.806 -0.2347 0.6773 0.6261 + 116ARG HB164814 6.103 2.923 15.778 -0.5847 0.0159 1.9893 + 116ARG HB264815 6.273 2.891 15.722 1.4519 -0.4804 2.3038 + 116ARG CG64816 6.247 3.072 15.840 0.6875 0.1965 -0.0975 + 116ARG HG164817 6.352 3.069 15.877 0.1868 -2.5886 1.3397 + 116ARG HG264818 6.176 3.106 15.918 -0.1573 -2.0442 0.2029 + 116ARG CD64819 6.234 3.176 15.734 -0.1536 -0.3973 0.5747 + 116ARG HD164820 6.278 3.269 15.775 -1.5451 -0.0212 1.2837 + 116ARG HD264821 6.128 3.197 15.709 -0.5184 -1.7442 0.8752 + 116ARG NE64822 6.299 3.120 15.617 0.2435 -0.1188 0.1107 + 116ARG HE64823 6.252 3.054 15.558 1.1655 -0.4133 -0.3148 + 116ARG CZ64824 6.428 3.152 15.582 -0.4041 0.1827 -0.7078 + 116ARG NH164825 6.499 3.248 15.635 0.1235 -0.7272 -0.3043 + 116ARG HH1164826 6.459 3.287 15.718 1.0606 -0.5417 0.0826 + 116ARG HH1264827 6.536 3.312 15.567 -3.0907 1.1280 -0.5225 + 116ARG NH264828 6.473 3.103 15.467 0.7040 0.6253 -0.5669 + 116ARG HH2164829 6.566 3.120 15.435 0.3454 1.5028 -1.1610 + 116ARG HH2264830 6.412 3.043 15.415 2.9157 -0.9479 -1.4972 + 116ARG C64831 6.192 2.869 16.067 -0.3954 -0.6187 0.0397 + 116ARG O64832 6.275 2.910 16.148 -0.1664 0.1911 0.0329 + 117ALA N64833 6.057 2.858 16.101 -0.8768 -0.1027 0.4232 + 117ALA HN64834 5.991 2.812 16.042 -1.7739 -1.7069 2.5827 + 117ALA CA64835 6.002 2.886 16.231 -0.5064 -0.1839 0.2121 + 117ALA HA64836 6.007 2.989 16.263 -2.7084 -0.1197 0.4866 + 117ALA CB64837 5.850 2.855 16.244 -0.0414 0.9117 0.2582 + 117ALA HB164838 5.816 2.889 16.344 2.3442 -0.1073 1.5084 + 117ALA HB264839 5.842 2.745 16.227 2.0633 0.7134 0.3632 + 117ALA HB364840 5.795 2.908 16.164 0.5803 1.1422 -0.0228 + 117ALA C64841 6.068 2.810 16.346 -0.8050 0.0268 -0.0854 + 117ALA O64842 6.107 2.869 16.444 -0.0366 0.0472 -0.1273 + 118VAL N64843 6.096 2.678 16.333 0.0447 0.6041 0.3900 + 118VAL HN64844 6.056 2.618 16.263 -0.6744 1.0457 0.4120 + 118VAL CA64845 6.174 2.590 16.422 0.5668 -0.5657 0.6353 + 118VAL HA64846 6.137 2.601 16.523 0.9874 -0.2092 0.7551 + 118VAL CB64847 6.185 2.449 16.360 0.2890 -0.7306 -0.1792 + 118VAL HB64848 6.202 2.456 16.251 -3.1224 2.4440 -0.7324 + 118VAL CG164849 6.289 2.365 16.432 -0.0385 -0.2535 1.1261 + 118VAL HG1164850 6.282 2.256 16.411 0.8657 0.0413 -0.9916 + 118VAL HG1264851 6.288 2.369 16.543 1.2802 -2.3148 1.2833 + 118VAL HG1364852 6.392 2.396 16.404 0.4629 -2.3250 0.4819 + 118VAL CG264853 6.050 2.377 16.375 -0.5663 0.2933 -0.1007 + 118VAL HG2164854 6.064 2.274 16.336 -0.8419 0.5114 -0.7925 + 118VAL HG2264855 5.980 2.437 16.313 0.0990 0.5001 -0.6719 + 118VAL HG2364856 6.012 2.372 16.479 -0.4689 -0.0199 -0.0794 + 118VAL C64857 6.314 2.649 16.436 -0.2919 -0.5962 0.0460 + 118VAL O64858 6.362 2.666 16.548 -0.0959 -0.1674 0.3651 + 119GLY N64859 6.385 2.683 16.325 0.1681 0.0921 0.3519 + 119GLY HN64860 6.341 2.677 16.235 -0.2665 -1.1833 0.6238 + 119GLY CA64861 6.516 2.749 16.316 -0.2776 -0.2368 -0.6875 + 119GLY HA164862 6.538 2.778 16.215 1.6929 -2.1915 -0.8984 + 119GLY HA264863 6.586 2.682 16.364 1.4419 2.2535 0.4879 + 119GLY C64864 6.514 2.877 16.401 0.2021 -0.0485 0.1174 + 119GLY O64865 6.579 2.892 16.504 0.1261 -0.5781 -0.3262 + 120TYR N64866 6.424 2.971 16.366 0.4926 -0.0279 0.5839 + 120TYR HN64867 6.368 2.956 16.285 0.5347 -0.6491 0.6646 + 120TYR CA64868 6.406 3.093 16.442 0.2765 0.2317 0.4547 + 120TYR HA64869 6.505 3.137 16.439 -0.0023 0.8241 -0.4190 + 120TYR CB64870 6.309 3.195 16.371 -0.3725 0.0376 0.4252 + 120TYR HB164871 6.294 3.287 16.432 -1.2987 1.1879 -1.4303 + 120TYR HB264872 6.205 3.157 16.363 -0.3543 -0.0384 0.5471 + 120TYR CG64873 6.352 3.253 16.237 -0.5108 0.0252 -0.7002 + 120TYR CD164874 6.485 3.272 16.195 -0.2639 -0.2677 0.5773 + 120TYR HD164875 6.564 3.257 16.266 -0.6153 -1.9504 0.6534 + 120TYR CE164876 6.512 3.323 16.067 -0.2684 -0.6742 0.2989 + 120TYR HE164877 6.614 3.336 16.033 -0.8222 2.2954 -0.4904 + 120TYR CZ64878 6.405 3.372 15.986 -0.5412 -0.0843 0.2498 + 120TYR OH64879 6.437 3.430 15.857 0.2328 -0.8900 0.6701 + 120TYR HH64880 6.385 3.511 15.847 -1.1741 -1.8635 -0.1867 + 120TYR CD264881 6.249 3.291 16.160 0.6522 -0.3006 0.3918 + 120TYR HD264882 6.143 3.285 16.182 0.2727 -2.9737 -1.7426 + 120TYR CE264883 6.276 3.353 16.035 -0.1133 -0.3952 -0.4111 + 120TYR HE264884 6.185 3.369 15.978 -0.2724 -3.3447 -1.1862 + 120TYR C64885 6.372 3.083 16.594 0.1576 -0.1489 0.9487 + 120TYR O64886 6.429 3.151 16.678 -0.2918 -0.1293 -0.1594 + 121MET N64887 6.276 2.996 16.628 -0.7741 -0.0759 0.2110 + 121MET HN64888 6.224 2.948 16.557 -1.4025 -0.2754 0.7974 + 121MET CA64889 6.233 2.971 16.759 -0.2611 0.0517 -0.4952 + 121MET HA64890 6.202 3.067 16.798 -0.5945 -0.0538 -0.4958 + 121MET CB64891 6.099 2.891 16.772 -0.5753 0.3696 -0.7762 + 121MET HB164892 6.073 2.847 16.871 0.7404 2.5053 0.5894 + 121MET HB264893 6.122 2.807 16.704 0.6980 1.2639 -1.5016 + 121MET CG64894 5.977 2.977 16.718 0.0047 -0.6588 -0.5861 + 121MET HG164895 6.003 2.980 16.610 0.4911 -1.7905 -0.5168 + 121MET HG264896 5.990 3.078 16.763 -2.9190 -0.4041 -0.1317 + 121MET SD64897 5.814 2.905 16.759 0.0368 0.1502 0.2789 + 121MET CE64898 5.832 2.718 16.757 0.1010 -0.2342 -0.0483 + 121MET HE164899 5.906 2.692 16.835 1.2734 1.5764 -0.5087 + 121MET HE264900 5.885 2.684 16.665 0.5058 -0.1937 0.1706 + 121MET HE364901 5.738 2.660 16.776 1.2013 -1.4290 2.1364 + 121MET C64902 6.341 2.910 16.852 0.0668 -0.7127 -0.3279 + 121MET O64903 6.355 2.963 16.967 0.3574 0.1810 0.4406 + 122VAL N64904 6.415 2.810 16.802 0.1470 -0.4878 -0.4870 + 122VAL HN64905 6.400 2.772 16.711 2.7200 -1.1708 -0.7060 + 122VAL CA64906 6.532 2.764 16.880 0.5426 -0.3193 -0.1090 + 122VAL HA64907 6.495 2.758 16.981 1.2892 2.7582 0.4628 + 122VAL CB64908 6.577 2.624 16.831 -0.0448 0.0814 0.1355 + 122VAL HB64909 6.601 2.635 16.723 1.6105 -0.2794 0.4458 + 122VAL CG164910 6.704 2.578 16.904 0.2428 -0.2020 -0.1232 + 122VAL HG1164911 6.794 2.643 16.906 0.2588 -0.2303 1.4693 + 122VAL HG1264912 6.735 2.484 16.855 1.1979 -2.6592 4.6277 + 122VAL HG1364913 6.687 2.563 17.013 4.2076 0.6634 0.7480 + 122VAL CG264914 6.462 2.519 16.837 0.6853 0.4141 -0.1314 + 122VAL HG2164915 6.382 2.555 16.768 1.7760 0.0866 -1.6345 + 122VAL HG2264916 6.417 2.508 16.938 0.3511 1.4710 -0.1581 + 122VAL HG2364917 6.485 2.412 16.819 -0.3508 0.1035 0.2743 + 122VAL C64918 6.646 2.864 16.894 -0.7459 -0.1764 0.1982 + 122VAL O64919 6.709 2.872 17.003 -0.0667 -0.1908 -0.4871 + 123ALA N64920 6.663 2.953 16.785 -0.0820 0.2511 0.3984 + 123ALA HN64921 6.610 2.945 16.701 -0.3913 1.0918 0.4986 + 123ALA CA64922 6.756 3.068 16.784 -0.0406 0.8332 -0.3887 + 123ALA HA64923 6.855 3.032 16.806 -0.3154 1.1280 1.5283 + 123ALA CB64924 6.752 3.147 16.650 0.4707 0.2716 0.0859 + 123ALA HB164925 6.660 3.208 16.655 0.7946 0.7289 0.6390 + 123ALA HB264926 6.755 3.077 16.564 1.9976 -0.2180 0.4967 + 123ALA HB364927 6.841 3.213 16.642 0.9518 -0.2903 0.6491 + 123ALA C64928 6.723 3.160 16.900 0.4564 0.1924 0.0015 + 123ALA O64929 6.812 3.194 16.980 -0.1787 -0.1329 -0.0314 + 124GLN N64930 6.595 3.188 16.918 -0.0473 0.2258 -0.5160 + 124GLN HN64931 6.524 3.165 16.853 -2.0092 3.3655 0.3398 + 124GLN CA64932 6.542 3.267 17.028 -0.3681 -0.6170 0.8890 + 124GLN HA64933 6.600 3.358 17.032 -1.5372 0.3039 -1.4520 + 124GLN CB64934 6.401 3.308 17.001 -0.3813 -0.5829 -0.6156 + 124GLN HB164935 6.366 3.367 17.088 -0.8491 0.9331 -1.7882 + 124GLN HB264936 6.345 3.216 16.974 -0.9547 -0.1297 -0.9872 + 124GLN CG64937 6.391 3.421 16.903 -0.2179 0.1860 -0.9147 + 124GLN HG164938 6.485 3.442 16.848 -0.6600 3.0808 -0.7207 + 124GLN HG264939 6.355 3.514 16.953 1.0346 0.2569 -0.1254 + 124GLN CD64940 6.286 3.379 16.795 -0.0463 -1.1004 0.0437 + 124GLN OE164941 6.198 3.299 16.805 -0.0537 0.1693 0.0970 + 124GLN NE264942 6.284 3.461 16.683 0.2452 -0.1993 -0.1745 + 124GLN HE2164943 6.356 3.525 16.653 -0.6665 1.5191 1.1148 + 124GLN HE2264944 6.203 3.458 16.625 1.1463 1.8722 -1.6748 + 124GLN C64945 6.554 3.215 17.172 0.4990 -0.1453 0.4141 + 124GLN O64946 6.594 3.286 17.258 0.3816 0.2863 -0.3471 + 125CYS N64947 6.536 3.081 17.187 0.1870 0.3696 -0.2220 + 125CYS HN64948 6.497 3.040 17.105 -0.0285 0.3223 -0.0987 + 125CYS CA64949 6.560 3.003 17.308 0.0035 0.7820 0.2116 + 125CYS HA64950 6.500 3.060 17.378 -0.8250 -1.5429 1.5379 + 125CYS CB64951 6.518 2.854 17.305 -0.9340 -1.0124 0.1249 + 125CYS HB164952 6.558 2.812 17.399 3.0190 1.1799 -0.3718 + 125CYS HB264953 6.552 2.804 17.212 1.5124 0.7171 0.0201 + 125CYS SG64954 6.340 2.854 17.303 0.1871 -0.3124 -0.0555 + 125CYS HG164955 6.326 2.895 17.177 -0.0459 -0.4873 -0.0867 + 125CYS C64956 6.704 3.011 17.357 -0.2011 -0.1730 0.6224 + 125CYS O64957 6.738 3.058 17.464 0.1456 0.2557 1.0392 + 126LEU N64958 6.791 2.975 17.262 0.4074 0.4832 -0.2512 + 126LEU HN64959 6.747 2.945 17.178 -0.6374 1.0518 0.0754 + 126LEU CA64960 6.932 2.995 17.281 -0.5956 -0.3611 -0.0359 + 126LEU HA64961 6.969 2.936 17.364 -0.4034 2.1222 1.7279 + 126LEU CB64962 7.003 2.949 17.151 0.6082 0.3430 -0.1424 + 126LEU HB164963 7.107 2.984 17.142 1.1652 -0.1740 3.0291 + 126LEU HB264964 6.947 2.994 17.066 0.9028 2.1316 0.5602 + 126LEU CG64965 6.995 2.794 17.118 0.0894 0.2219 -0.4245 + 126LEU HG64966 6.893 2.755 17.137 0.6458 -1.0290 0.1530 + 126LEU CD164967 7.033 2.780 16.976 0.2098 -0.0870 0.4408 + 126LEU HD1164968 6.953 2.829 16.917 0.0730 -1.1315 -0.2596 + 126LEU HD1264969 7.042 2.674 16.946 -0.7491 -1.0636 3.2826 + 126LEU HD1364970 7.132 2.825 16.955 -0.9456 2.0120 -0.8546 + 126LEU CD264971 7.100 2.730 17.210 0.2608 0.3296 -0.6131 + 126LEU HD2164972 7.110 2.624 17.178 -3.4450 -0.4369 0.3144 + 126LEU HD2264973 7.067 2.737 17.316 2.9514 2.9823 0.2049 + 126LEU HD2364974 7.197 2.784 17.202 0.0969 0.9122 0.9278 + 126LEU C64975 6.980 3.139 17.307 0.0983 0.1656 0.6335 + 126LEU O64976 7.064 3.162 17.391 -0.0146 -0.2313 -0.0538 + 127GLY N64977 6.925 3.232 17.229 0.0443 -0.2957 -0.0531 + 127GLY HN64978 6.871 3.213 17.147 -0.7564 2.9650 -0.4403 + 127GLY CA64979 6.959 3.376 17.257 0.0629 -0.6485 -0.4097 + 127GLY HA164980 6.916 3.444 17.185 0.6215 0.8024 0.5893 + 127GLY HA264981 7.066 3.392 17.258 -0.3157 2.6487 1.0367 + 127GLY C64982 6.905 3.424 17.391 0.4460 0.4157 0.3578 + 127GLY O64983 6.966 3.505 17.455 0.0618 -0.2217 0.0495 + 128ALA N64984 6.787 3.382 17.433 0.0481 -0.2549 -0.3503 + 128ALA HN64985 6.737 3.318 17.375 -2.1948 -1.8870 2.9986 + 128ALA CA64986 6.720 3.421 17.551 0.4000 0.0195 0.3095 + 128ALA HA64987 6.724 3.529 17.555 -0.8756 0.1000 -0.1196 + 128ALA CB64988 6.575 3.376 17.546 1.5908 -0.3591 0.3144 + 128ALA HB164989 6.506 3.421 17.620 -0.7658 -2.5025 -0.4345 + 128ALA HB264990 6.562 3.267 17.565 -1.7215 0.3013 2.5749 + 128ALA HB364991 6.533 3.403 17.447 1.3281 -0.7198 0.3235 + 128ALA C64992 6.802 3.386 17.671 0.1119 -0.3707 -0.1538 + 128ALA O64993 6.820 3.463 17.763 0.7332 -0.1451 0.5584 + 129VAL N64994 6.850 3.254 17.675 0.3002 -0.6833 -0.3383 + 129VAL HN64995 6.820 3.189 17.605 -1.6071 -0.3793 0.1357 + 129VAL CA64996 6.935 3.202 17.781 -0.2664 0.2425 0.1981 + 129VAL HA64997 6.881 3.220 17.873 -1.1648 -1.2802 -0.0056 + 129VAL CB64998 6.956 3.049 17.746 0.0049 0.7540 -0.4216 + 129VAL HB64999 6.997 3.043 17.643 0.9569 1.3140 -0.0935 + 129VAL CG165000 7.051 2.985 17.843 0.3079 0.0145 -0.4874 + 129VAL HG1165001 7.021 3.002 17.949 1.1379 -1.7387 0.0800 + 129VAL HG1265002 7.155 3.020 17.832 -0.0010 0.3827 -2.6915 + 129VAL HG1365003 7.046 2.874 17.834 -2.1285 -0.1742 1.7657 + 129VAL CG265004 6.819 2.972 17.756 0.2170 -0.1636 -0.0790 + 129VAL HG2165005 6.738 3.032 17.710 0.3760 -0.5160 -0.8430 + 129VAL HG2265006 6.783 2.951 17.859 0.5635 -0.7812 -0.0744 + 129VAL HG2365007 6.830 2.879 17.696 -0.5731 0.5558 -1.3745 + 129VAL C65008 7.064 3.280 17.790 -0.2645 -0.0557 0.1237 + 129VAL O65009 7.107 3.309 17.900 0.5856 -0.4711 -0.6274 + 130CYS N65010 7.129 3.317 17.678 -0.4626 0.2741 0.2578 + 130CYS HN65011 7.100 3.293 17.585 -0.2721 -0.3587 0.3610 + 130CYS CA65012 7.246 3.394 17.667 -0.6404 -0.1258 -0.5843 + 130CYS HA65013 7.318 3.346 17.732 -1.3487 -2.7656 -1.6124 + 130CYS CB65014 7.295 3.386 17.524 0.3567 0.7801 0.4693 + 130CYS HB165015 7.374 3.462 17.505 -0.4355 1.2023 -1.3896 + 130CYS HB265016 7.214 3.415 17.454 -0.2429 -2.8308 -0.5394 + 130CYS SG65017 7.349 3.223 17.473 -0.0619 -0.1613 0.0921 + 130CYS HG165018 7.227 3.173 17.484 -0.2759 -0.8271 -4.0548 + 130CYS C65019 7.240 3.534 17.721 0.3574 -0.6721 0.7502 + 130CYS O65020 7.329 3.574 17.797 -0.1551 0.7493 0.0562 + 131GLY N65021 7.122 3.598 17.686 -1.0291 -0.3897 -0.3806 + 131GLY HN65022 7.050 3.548 17.637 0.4465 -0.5442 -2.5681 + 131GLY CA65023 7.094 3.738 17.716 -0.1057 0.0970 0.0983 + 131GLY HA165024 7.007 3.780 17.668 -0.5451 0.9274 1.5519 + 131GLY HA265025 7.182 3.796 17.693 -0.2875 0.6060 0.6617 + 131GLY C65026 7.080 3.759 17.861 0.2754 0.0364 -0.3311 + 131GLY O65027 7.143 3.842 17.924 0.1952 -0.5416 0.3672 + 132VAL N65028 7.002 3.676 17.929 0.1357 0.1185 -0.6174 + 132VAL HN65029 6.954 3.605 17.879 2.0815 -0.4629 -1.7982 + 132VAL CA65030 6.999 3.676 18.077 -0.0091 -0.0915 -0.4743 + 132VAL HA65031 6.994 3.778 18.111 -1.3675 -0.5659 0.8552 + 132VAL CB65032 6.869 3.613 18.124 0.1727 -0.6419 0.0490 + 132VAL HB65033 6.883 3.503 18.122 -1.7411 -0.9020 -1.5679 + 132VAL CG165034 6.851 3.666 18.269 -0.1440 0.2796 0.1969 + 132VAL HG1165035 6.747 3.647 18.304 -0.2138 2.5269 1.4184 + 132VAL HG1265036 6.867 3.776 18.270 -0.2830 0.3220 -0.9687 + 132VAL HG1365037 6.920 3.627 18.346 0.4570 0.3957 -0.2732 + 132VAL CG265038 6.749 3.653 18.043 -0.3225 -0.0726 -0.5484 + 132VAL HG2165039 6.655 3.612 18.085 0.4154 -2.6133 -1.2244 + 132VAL HG2265040 6.744 3.608 17.941 -0.1437 0.2830 -0.7193 + 132VAL HG2365041 6.743 3.762 18.023 0.1118 0.1671 0.5552 + 132VAL C65042 7.120 3.618 18.143 -0.1722 -0.6245 0.4175 + 132VAL O65043 7.159 3.667 18.251 -0.5932 0.0767 0.0041 + 133GLY N65044 7.191 3.524 18.086 -0.6025 -0.5389 0.2670 + 133GLY HN65045 7.161 3.484 17.999 -0.7511 2.1209 -1.0090 + 133GLY CA65046 7.314 3.467 18.140 0.0391 -0.1681 -0.3053 + 133GLY HA165047 7.342 3.390 18.069 -0.8199 0.3866 -1.2755 + 133GLY HA265048 7.293 3.426 18.238 -0.7460 1.6384 0.3044 + 133GLY C65049 7.426 3.570 18.153 -0.2217 0.5107 0.3816 + 133GLY O65050 7.505 3.565 18.244 -0.2417 -0.0157 -0.0027 + 134LEU N65051 7.426 3.665 18.051 -0.3024 0.2467 -0.1444 + 134LEU HN65052 7.368 3.664 17.970 -3.1781 3.2227 1.6144 + 134LEU CA65053 7.506 3.784 18.055 0.3985 0.5120 -0.3491 + 134LEU HA65054 7.607 3.745 18.047 -0.6051 -1.8368 -3.3288 + 134LEU CB65055 7.497 3.868 17.929 0.0999 -0.7622 0.4318 + 134LEU HB165056 7.394 3.911 17.932 0.2953 -0.3040 0.6788 + 134LEU HB265057 7.500 3.803 17.839 0.1429 -1.2925 0.8097 + 134LEU CG65058 7.605 3.983 17.911 0.2879 0.5504 -0.7256 + 134LEU HG65059 7.585 4.042 18.003 -2.1650 -2.5756 0.9594 + 134LEU CD165060 7.747 3.937 17.905 -0.6869 -0.4075 -0.3308 + 134LEU HD1165061 7.818 4.024 17.905 -0.5686 -0.4750 1.2904 + 134LEU HD1265062 7.765 3.884 17.810 2.3234 -1.0424 0.4744 + 134LEU HD1365063 7.785 3.873 17.987 2.3235 0.0627 -1.2088 + 134LEU CD265064 7.574 4.069 17.788 -0.5230 0.3010 -0.6933 + 134LEU HD2165065 7.558 4.003 17.701 1.0336 0.8223 -1.3993 + 134LEU HD2265066 7.666 4.127 17.766 1.0218 -0.7774 2.3219 + 134LEU HD2365067 7.481 4.130 17.797 0.8286 2.2148 1.5165 + 134LEU C65068 7.484 3.861 18.181 0.0488 0.0682 -0.2946 + 134LEU O65069 7.572 3.892 18.263 0.3962 0.1714 -0.4553 + 135VAL N65070 7.353 3.893 18.219 -0.0782 0.0766 0.2293 + 135VAL HN65071 7.281 3.879 18.151 1.6508 -1.8075 -1.3423 + 135VAL CA65072 7.313 3.964 18.334 0.0437 -0.4140 -0.5140 + 135VAL HA65073 7.371 4.054 18.330 -1.6820 0.8673 1.2460 + 135VAL CB65074 7.159 3.990 18.335 0.6339 -0.3107 -0.0373 + 135VAL HB65075 7.097 3.898 18.342 -3.0629 2.0045 0.3815 + 135VAL CG165076 7.122 4.073 18.460 -0.2898 0.5583 -0.2564 + 135VAL HG1165077 7.012 4.087 18.456 0.0140 3.1484 -1.8107 + 135VAL HG1265078 7.174 4.171 18.453 0.4572 0.0427 -2.7941 + 135VAL HG1365079 7.153 4.017 18.550 -1.0671 0.5369 0.0088 + 135VAL CG265080 7.115 4.068 18.211 -0.7204 -0.1180 0.1494 + 135VAL HG2165081 7.005 4.077 18.200 -0.9010 -2.0259 0.0703 + 135VAL HG2265082 7.147 4.010 18.122 1.1048 0.6452 0.2677 + 135VAL HG2365083 7.174 4.162 18.212 0.6662 -0.9621 0.8744 + 135VAL C65084 7.348 3.890 18.467 -0.6643 -0.8734 -0.8206 + 135VAL O65085 7.385 3.953 18.568 0.5124 -0.2774 -0.0945 + 136LYS N65086 7.343 3.756 18.474 0.4614 0.8506 0.2270 + 136LYS HN65087 7.305 3.714 18.392 -0.0183 1.0450 0.3484 + 136LYS CA65088 7.398 3.673 18.586 0.1395 0.2392 -0.1467 + 136LYS HA65089 7.365 3.727 18.673 -0.5874 2.8112 -1.9015 + 136LYS CB65090 7.323 3.530 18.588 -0.4263 -0.5371 -0.4556 + 136LYS HB165091 7.338 3.474 18.494 -0.9554 -1.5949 0.0666 + 136LYS HB265092 7.215 3.550 18.603 -0.1570 1.0474 -0.5060 + 136LYS CG65093 7.375 3.438 18.703 -0.3745 -0.3083 0.5047 + 136LYS HG165094 7.369 3.502 18.794 0.5156 3.6325 -1.9546 + 136LYS HG265095 7.481 3.406 18.712 -0.6868 -0.9507 2.4043 + 136LYS CD65096 7.292 3.316 18.703 0.7991 1.2660 -0.1062 + 136LYS HD165097 7.327 3.260 18.613 -0.6191 -0.4940 0.3671 + 136LYS HD265098 7.185 3.344 18.698 0.1314 -1.0105 0.3428 + 136LYS CE65099 7.311 3.228 18.832 0.1122 0.0660 0.0346 + 136LYS HE165100 7.269 3.288 18.916 -1.3842 2.0641 -2.0376 + 136LYS HE265101 7.418 3.208 18.855 1.0709 3.8596 -0.5409 + 136LYS NZ65102 7.233 3.109 18.811 -0.1203 0.7688 -0.1536 + 136LYS HZ165103 7.262 3.039 18.882 -1.0852 -0.4637 -0.9310 + 136LYS HZ265104 7.261 3.067 18.720 1.7839 -0.8171 1.0682 + 136LYS HZ365105 7.131 3.125 18.803 -0.2440 1.1760 1.7001 + 136LYS C65106 7.545 3.669 18.601 -0.2788 -0.4314 0.7757 + 136LYS O65107 7.592 3.675 18.712 -1.2863 0.0719 -0.2204 + 137ALA N65108 7.626 3.666 18.488 -0.0463 0.7437 -0.0216 + 137ALA HN65109 7.582 3.648 18.401 -0.6992 -3.5967 0.9652 + 137ALA CA65110 7.768 3.675 18.490 -0.3088 0.5292 0.0852 + 137ALA HA65111 7.797 3.618 18.577 -0.7743 1.3722 0.8113 + 137ALA CB65112 7.812 3.613 18.358 -0.0802 -0.7666 0.4291 + 137ALA HB165113 7.758 3.519 18.332 -0.3777 -0.1320 -1.4158 + 137ALA HB265114 7.923 3.601 18.359 -0.0622 -0.5860 0.9144 + 137ALA HB365115 7.779 3.683 18.279 -0.3959 -0.4744 0.8171 + 137ALA C65116 7.816 3.820 18.513 -0.4933 -0.3267 -0.1960 + 137ALA O65117 7.931 3.838 18.547 0.1484 0.5760 -0.5662 + 138PHE N65118 7.732 3.925 18.499 -0.2425 0.0439 0.0798 + 138PHE HN65119 7.647 3.922 18.447 0.4375 -2.6990 -1.0602 + 138PHE CA65120 7.771 4.055 18.543 -0.0174 -0.3294 -0.2488 + 138PHE HA65121 7.878 4.068 18.535 0.1198 -1.2831 -0.1006 + 138PHE CB65122 7.699 4.169 18.463 -0.0982 -0.7090 0.1251 + 138PHE HB165123 7.725 4.262 18.519 -1.6936 0.0652 -0.3697 + 138PHE HB265124 7.588 4.165 18.454 -0.3993 3.2743 0.2940 + 138PHE CG65125 7.752 4.199 18.317 -0.1576 0.3214 0.4545 + 138PHE CD165126 7.714 4.318 18.258 0.7306 0.0876 0.1486 + 138PHE HD165127 7.647 4.381 18.314 0.3139 -1.7191 1.8063 + 138PHE CE165128 7.758 4.348 18.128 0.1550 -0.2586 -0.2668 + 138PHE HE165129 7.719 4.440 18.089 -2.0481 -0.5768 1.0294 + 138PHE CZ65130 7.853 4.264 18.063 0.4769 -0.2995 -0.5151 + 138PHE HZ65131 7.898 4.299 17.971 -0.8731 0.4537 -0.9329 + 138PHE CD265132 7.844 4.114 18.249 0.2003 -0.0702 -0.1679 + 138PHE HD265133 7.872 4.027 18.308 -0.6361 -0.5680 -0.4837 + 138PHE CE265134 7.897 4.151 18.122 -0.7216 -0.0683 -0.7400 + 138PHE HE265135 7.984 4.103 18.080 -0.3310 -0.9386 0.9628 + 138PHE C65136 7.738 4.076 18.697 -0.5462 0.1329 -0.0279 + 138PHE O65137 7.808 4.150 18.769 -0.4337 0.0475 0.0557 + 139MET N65138 7.642 4.001 18.743 1.0868 0.7335 -0.0834 + 139MET HN65139 7.582 3.938 18.694 0.1515 1.4124 0.1676 + 139MET CA65140 7.601 4.031 18.875 -0.1148 -0.2755 -0.1107 + 139MET HA65141 7.693 4.032 18.931 1.6044 3.1869 -2.6075 + 139MET CB65142 7.533 4.170 18.905 -0.0780 -0.4519 0.6973 + 139MET HB165143 7.623 4.235 18.897 0.4405 -1.4142 -3.8757 + 139MET HB265144 7.494 4.180 19.009 -0.1527 -1.3152 0.7574 + 139MET CG65145 7.437 4.204 18.796 0.3681 -0.1765 0.5217 + 139MET HG165146 7.350 4.136 18.811 -0.8311 1.0733 -0.5364 + 139MET HG265147 7.466 4.185 18.690 -0.5414 -0.0528 0.2446 + 139MET SD65148 7.368 4.374 18.823 0.0318 -0.4721 -0.4225 + 139MET CE65149 7.273 4.359 18.662 -0.2865 -0.3292 0.1299 + 139MET HE165150 7.211 4.267 18.652 -0.1491 -0.8045 2.7741 + 139MET HE265151 7.337 4.369 18.572 2.3857 1.8854 2.1001 + 139MET HE365152 7.207 4.448 18.650 -0.8118 -0.8150 -0.6966 + 139MET C65153 7.515 3.922 18.943 -0.1850 -0.0552 -0.2142 + 139MET O65154 7.393 3.927 18.946 0.2730 0.6956 -0.1873 + 140LYS N65155 7.581 3.816 18.998 -0.0746 -0.8306 -0.9490 + 140LYS HN65156 7.680 3.807 18.988 0.5902 -1.3345 3.8007 + 140LYS CA65157 7.507 3.699 19.044 -0.0202 0.2752 -0.6018 + 140LYS HA65158 7.425 3.674 18.977 -1.5641 1.7642 0.6328 + 140LYS CB65159 7.604 3.580 19.047 -0.2912 0.6919 -0.2372 + 140LYS HB165160 7.700 3.603 19.098 -0.5842 0.3195 0.4939 + 140LYS HB265161 7.635 3.559 18.942 -0.2621 1.2895 -0.3543 + 140LYS CG65162 7.541 3.463 19.117 -0.3744 -0.3768 0.1662 + 140LYS HG165163 7.438 3.442 19.081 -1.0804 -0.3187 2.0500 + 140LYS HG265164 7.534 3.476 19.227 3.1018 -1.9992 0.7136 + 140LYS CD65165 7.622 3.327 19.109 1.1420 -0.4474 0.4539 + 140LYS HD165166 7.622 3.278 19.009 1.5313 -0.3922 0.4259 + 140LYS HD265167 7.561 3.259 19.172 3.0469 -0.8956 1.9060 + 140LYS CE65168 7.762 3.332 19.166 -0.3455 0.0239 -0.7479 + 140LYS HE165169 7.764 3.367 19.272 -1.6257 0.4976 -0.8660 + 140LYS HE265170 7.829 3.400 19.109 2.3659 -1.8461 0.0235 + 140LYS NZ65171 7.809 3.201 19.171 0.8718 0.0032 -0.4114 + 140LYS HZ165172 7.833 3.158 19.079 2.3276 -1.2417 0.4950 + 140LYS HZ265173 7.742 3.131 19.209 1.0500 0.4736 0.8088 + 140LYS HZ365174 7.896 3.206 19.227 1.4657 1.0147 -1.3881 + 140LYS C65175 7.436 3.725 19.179 1.2602 0.6062 -0.0763 + 140LYS O65176 7.316 3.683 19.192 0.3590 -0.3207 0.0338 + 141PRO N65177 7.481 3.791 19.293 -0.2948 -0.2345 0.9584 + 141PRO CD65178 7.620 3.834 19.307 0.0418 0.5420 0.2352 + 141PRO HD165179 7.640 3.915 19.235 -0.3400 -0.3184 -0.8697 + 141PRO HD265180 7.689 3.752 19.274 2.0737 2.4641 -0.5683 + 141PRO CA65181 7.409 3.799 19.419 0.3085 0.0768 -0.3778 + 141PRO HA65182 7.369 3.701 19.441 -1.2973 0.6730 -0.5277 + 141PRO CB65183 7.517 3.821 19.521 0.6888 -0.1554 -0.5555 + 141PRO HB165184 7.556 3.721 19.549 1.9095 -0.0300 -1.7270 + 141PRO HB265185 7.485 3.877 19.612 0.4392 -1.2318 0.0279 + 141PRO CG65186 7.625 3.893 19.445 0.4656 -0.0112 -1.1789 + 141PRO HG165187 7.596 4.001 19.442 -0.3526 -0.2545 -2.5534 + 141PRO HG265188 7.720 3.899 19.503 0.0257 1.0308 -0.5214 + 141PRO C65189 7.294 3.897 19.412 0.2113 0.0750 0.4459 + 141PRO O65190 7.191 3.870 19.468 -0.5687 0.8387 0.6041 + 142TYR N65191 7.310 4.003 19.334 -0.2042 0.1927 0.3589 + 142TYR HN65192 7.403 4.020 19.302 -0.8850 0.4069 -1.6114 + 142TYR CA65193 7.209 4.094 19.292 0.0333 -0.9237 -0.2330 + 142TYR HA65194 7.154 4.126 19.379 0.7478 -0.1880 -0.0335 + 142TYR CB65195 7.271 4.222 19.214 -0.1199 0.2388 0.4325 + 142TYR HB165196 7.188 4.279 19.168 1.3636 1.5560 -0.7207 + 142TYR HB265197 7.325 4.194 19.121 -1.0018 -3.2964 0.8526 + 142TYR CG65198 7.367 4.311 19.296 0.2105 0.7401 -0.7756 + 142TYR CD165199 7.376 4.312 19.433 0.4606 0.4762 -1.5195 + 142TYR HD165200 7.314 4.252 19.499 -0.8364 1.0160 -2.2228 + 142TYR CE165201 7.470 4.394 19.502 -0.7779 -0.3420 -0.1293 + 142TYR HE165202 7.469 4.400 19.610 -1.2033 0.6863 -0.1782 + 142TYR CZ65203 7.552 4.481 19.427 -0.0768 -0.7564 0.5210 + 142TYR OH65204 7.639 4.572 19.497 0.0395 0.4378 0.5952 + 142TYR HH65205 7.649 4.534 19.584 0.3254 -0.1776 0.3034 + 142TYR CD265206 7.461 4.384 19.219 -0.6230 0.5726 0.6285 + 142TYR HD265207 7.461 4.374 19.111 -3.5506 0.9951 0.5008 + 142TYR CE265208 7.555 4.465 19.288 -0.8587 0.0090 0.2729 + 142TYR HE265209 7.621 4.525 19.226 -1.1701 -0.5666 -0.6291 + 142TYR C65210 7.104 4.019 19.201 -0.0839 0.7905 -0.4800 + 142TYR O65211 6.984 4.026 19.223 -0.4210 -0.4402 -0.1251 + 143TYR N65212 7.148 3.935 19.101 -0.6645 0.0110 -0.4650 + 143TYR HN65213 7.239 3.930 19.062 -1.3337 -0.5302 -2.0453 + 143TYR CA65214 7.051 3.863 19.019 0.0246 -0.5859 -0.4399 + 143TYR HA65215 6.979 3.933 18.980 0.1425 -2.0840 -3.6976 + 143TYR CB65216 7.119 3.813 18.887 -0.0057 -0.1708 -0.1031 + 143TYR HB165217 7.209 3.765 18.931 0.1042 0.6052 0.5430 + 143TYR HB265218 7.147 3.901 18.825 -2.2493 0.5792 -0.1549 + 143TYR CG65219 7.049 3.723 18.801 -0.0113 0.5104 -0.5179 + 143TYR CD165220 6.988 3.770 18.680 -0.1734 0.8862 -0.2424 + 143TYR HD165221 6.982 3.874 18.651 0.0011 0.6804 -1.0407 + 143TYR CE165222 6.900 3.684 18.608 -0.1216 -0.2563 0.2018 + 143TYR HE165223 6.834 3.718 18.529 -1.8220 -1.7119 0.9335 + 143TYR CZ65224 6.890 3.551 18.642 0.6717 0.9163 -0.3900 + 143TYR OH65225 6.796 3.474 18.579 -0.1701 0.1751 0.7600 + 143TYR HH65226 6.731 3.533 18.540 -0.1634 0.8505 1.7395 + 143TYR CD265227 7.038 3.591 18.832 0.0448 -0.5517 0.0336 + 143TYR HD265228 7.082 3.560 18.925 -0.2771 0.4850 0.5532 + 143TYR CE265229 6.957 3.504 18.760 0.7886 0.6479 -0.0425 + 143TYR HE265230 6.942 3.408 18.806 2.7491 0.4027 0.1778 + 143TYR C65231 6.968 3.751 19.088 0.0364 -0.3055 0.7300 + 143TYR O65232 6.844 3.752 19.073 -0.5285 0.0885 -0.1525 + 144ASN N65233 7.027 3.664 19.170 0.0404 -0.0674 0.5244 + 144ASN HN65234 7.122 3.684 19.195 -0.2997 -0.7496 2.5440 + 144ASN CA65235 6.955 3.563 19.247 -0.4150 -0.1535 -0.2542 + 144ASN HA65236 6.886 3.515 19.179 -1.1497 -0.4558 0.6928 + 144ASN CB65237 7.065 3.461 19.309 -0.8226 0.2729 -0.3848 + 144ASN HB165238 7.016 3.392 19.380 2.3427 -0.7889 0.9183 + 144ASN HB265239 7.131 3.520 19.376 -0.8212 2.0110 -1.8175 + 144ASN CG65240 7.140 3.380 19.207 -0.4348 0.0099 0.7892 + 144ASN OD165241 7.102 3.381 19.091 0.3459 0.5341 0.7304 + 144ASN ND265242 7.242 3.300 19.245 0.1938 -0.3678 -0.3518 + 144ASN HD2165243 7.264 3.296 19.342 -3.5752 0.1345 0.6989 + 144ASN HD2265244 7.270 3.233 19.176 0.9090 -0.1024 -0.3233 + 144ASN C65245 6.857 3.614 19.353 -0.3904 -0.2282 0.0129 + 144ASN O65246 6.742 3.578 19.369 -0.2728 -0.5133 0.4820 + 145SER N65247 6.895 3.717 19.428 0.6640 -0.0303 0.2194 + 145SER HN65248 6.976 3.774 19.417 -0.6984 2.0437 0.5626 + 145SER CA65249 6.813 3.759 19.544 -0.6000 -0.3029 0.0336 + 145SER HA65250 6.769 3.673 19.592 1.9839 -0.4602 2.3327 + 145SER CB65251 6.892 3.841 19.643 0.2044 0.1513 -0.5090 + 145SER HB165252 6.980 3.781 19.673 0.8509 0.4554 -1.7178 + 145SER HB265253 6.828 3.863 19.731 0.8177 -2.4385 0.6635 + 145SER OG65254 6.959 3.959 19.595 0.3775 -0.3882 -0.2325 + 145SER HG165255 7.042 3.933 19.554 2.6036 4.3130 0.6127 + 145SER C65256 6.696 3.839 19.488 0.1918 0.1696 -0.4266 + 145SER O65257 6.590 3.845 19.552 0.7234 0.4342 0.6228 + 146LEU N65258 6.710 3.904 19.370 0.1020 0.4107 0.0527 + 146LEU HN65259 6.804 3.923 19.340 -0.2429 1.3910 -0.4522 + 146LEU CA65260 6.601 3.986 19.323 -0.0193 0.2866 -0.5137 + 146LEU HA65261 6.536 4.014 19.405 0.4543 1.4999 -0.5416 + 146LEU CB65262 6.644 4.125 19.258 -0.5496 1.2961 -0.1080 + 146LEU HB165263 6.556 4.188 19.237 -1.9457 -0.8544 -1.1255 + 146LEU HB265264 6.691 4.098 19.161 -1.9976 3.3255 -1.4457 + 146LEU CG65265 6.736 4.212 19.343 -0.2931 0.1714 -0.0900 + 146LEU HG65266 6.828 4.169 19.387 1.0365 2.3953 -0.5436 + 146LEU CD165267 6.791 4.328 19.263 0.6792 0.6184 0.2406 + 146LEU HD1165268 6.830 4.289 19.167 -1.1791 -1.3735 0.2167 + 146LEU HD1265269 6.873 4.377 19.320 0.8776 -2.7548 3.2034 + 146LEU HD1365270 6.711 4.400 19.237 -0.7636 -0.2337 2.0655 + 146LEU CD265271 6.662 4.265 19.458 0.7817 0.0738 0.1490 + 146LEU HD2165272 6.628 4.170 19.505 -0.7649 0.9303 0.8257 + 146LEU HD2265273 6.568 4.315 19.428 -0.1299 -0.3188 2.2025 + 146LEU HD2365274 6.719 4.332 19.526 -0.6705 0.7355 0.7531 + 146LEU C65275 6.511 3.913 19.222 -0.0794 -0.2935 0.3373 + 146LEU O65276 6.435 3.973 19.146 0.7391 0.1810 0.4892 + 147GLY N65277 6.517 3.782 19.223 0.2572 0.4097 -0.4368 + 147GLY HN65278 6.567 3.724 19.287 -2.5754 -2.3779 -0.4943 + 147GLY CA65279 6.427 3.690 19.146 -0.8263 -0.2922 -0.0606 + 147GLY HA165280 6.325 3.724 19.136 -0.5249 0.8793 0.6190 + 147GLY HA265281 6.420 3.593 19.193 -2.9786 0.0315 0.4086 + 147GLY C65282 6.472 3.656 19.004 0.1417 -0.2293 0.2207 + 147GLY O65283 6.420 3.557 18.948 -0.2135 0.3413 0.3038 + 148GLY N65284 6.576 3.731 18.961 -0.1750 0.6580 -0.2534 + 148GLY HN65285 6.632 3.785 19.023 0.7699 1.3731 -1.6791 + 148GLY CA65286 6.636 3.709 18.830 0.5523 -0.2153 -0.4744 + 148GLY HA165287 6.668 3.606 18.818 0.0738 -0.1666 -2.5081 + 148GLY HA265288 6.720 3.777 18.829 -1.1522 2.0779 1.3070 + 148GLY C65289 6.550 3.737 18.704 -0.1856 -0.8402 -0.6637 + 148GLY O65290 6.584 3.701 18.588 -0.0586 -0.1291 -0.2375 + 149GLY N65291 6.441 3.814 18.724 -0.0946 0.2183 -0.4720 + 149GLY HN65292 6.409 3.839 18.815 -0.4479 -0.1674 -0.4900 + 149GLY CA65293 6.370 3.873 18.606 0.7043 0.1446 -0.2693 + 149GLY HA165294 6.441 3.921 18.541 2.8220 -1.8391 0.4366 + 149GLY HA265295 6.294 3.935 18.652 -0.4184 -1.5857 0.3183 + 149GLY C65296 6.299 3.773 18.521 0.2669 -0.0273 -0.1553 + 149GLY O65297 6.279 3.793 18.400 -0.4082 0.0633 0.1306 + 150ALA N65298 6.244 3.658 18.572 0.8596 -0.1054 -0.0688 + 150ALA HN65299 6.237 3.661 18.672 -2.1709 0.2410 -0.2170 + 150ALA CA65300 6.156 3.560 18.511 0.6601 -0.7360 0.5320 + 150ALA HA65301 6.171 3.562 18.404 1.7787 1.0202 0.6825 + 150ALA CB65302 6.184 3.424 18.573 0.2772 0.2606 0.3898 + 150ALA HB165303 6.169 3.431 18.683 3.1838 1.4643 0.7982 + 150ALA HB265304 6.283 3.392 18.533 -0.1442 -2.3902 1.2525 + 150ALA HB365305 6.134 3.337 18.524 0.8019 0.2905 -0.2182 + 150ALA C65306 6.005 3.596 18.517 -0.4579 -0.6113 -0.2981 + 150ALA O65307 5.964 3.711 18.513 0.4247 -0.2831 -0.1379 + 151ASN N65308 5.914 3.500 18.507 -0.0614 0.3664 -0.5083 + 151ASN HN65309 5.943 3.405 18.500 -2.3966 -0.4482 0.1368 + 151ASN CA65310 5.762 3.517 18.496 -1.2082 0.1300 -0.2412 + 151ASN HA65311 5.743 3.616 18.533 2.9271 1.2362 -0.5364 + 151ASN CB65312 5.713 3.490 18.357 -0.0033 0.6124 -0.6082 + 151ASN HB165313 5.603 3.493 18.341 -0.3334 -0.4496 1.1011 + 151ASN HB265314 5.744 3.389 18.324 -0.2385 0.6584 -0.9719 + 151ASN CG65315 5.783 3.586 18.273 -0.3470 -0.3621 0.0126 + 151ASN OD165316 5.882 3.549 18.214 0.6978 -1.0803 0.4400 + 151ASN ND265317 5.732 3.711 18.275 -0.5819 -0.0894 0.3218 + 151ASN HD2165318 5.768 3.767 18.201 -1.5065 -0.3991 -0.3928 + 151ASN HD2265319 5.670 3.748 18.344 -0.1248 1.4272 -0.0571 + 151ASN C65320 5.689 3.425 18.589 -0.3948 0.6444 -0.1283 + 151ASN O65321 5.727 3.307 18.599 -0.7974 0.4971 -0.4204 + 152MET N65322 5.578 3.472 18.648 0.1743 0.1505 0.1074 + 152MET HN65323 5.560 3.569 18.630 -3.9538 -0.4726 -0.2003 + 152MET CA65324 5.490 3.398 18.732 0.3583 -0.6695 0.8420 + 152MET HA65325 5.463 3.307 18.680 1.4321 -0.5623 0.0583 + 152MET CB65326 5.542 3.360 18.873 -0.1021 0.6035 0.0839 + 152MET HB165327 5.638 3.307 18.858 -0.1811 0.6588 -0.6308 + 152MET HB265328 5.478 3.285 18.926 0.3433 0.7524 0.8476 + 152MET CG65329 5.574 3.472 18.964 -0.1085 0.0873 0.3780 + 152MET HG165330 5.480 3.530 18.963 0.8093 1.6744 -1.8046 + 152MET HG265331 5.648 3.536 18.911 -0.1241 -1.2963 -1.3946 + 152MET SD65332 5.639 3.414 19.125 0.0929 -0.0555 0.2011 + 152MET CE65333 5.501 3.486 19.217 0.1264 0.3153 0.1432 + 152MET HE165334 5.510 3.597 19.220 0.2702 0.4128 -2.0743 + 152MET HE265335 5.506 3.452 19.322 1.5804 -2.8078 -0.8369 + 152MET HE365336 5.403 3.461 19.172 0.4120 1.2466 -1.0539 + 152MET C65337 5.358 3.473 18.729 0.1866 0.5689 0.2320 + 152MET O65338 5.350 3.588 18.680 0.3169 0.0598 -0.2681 + 153VAL N65339 5.252 3.405 18.772 -0.1005 0.1025 0.2120 + 153VAL HN65340 5.250 3.307 18.792 -2.3599 -0.0554 -0.5585 + 153VAL CA65341 5.124 3.459 18.804 -0.5116 0.0198 -0.6553 + 153VAL HA65342 5.137 3.564 18.785 0.6944 -0.0322 -0.2072 + 153VAL CB65343 5.015 3.399 18.718 -0.1929 0.4434 -0.5188 + 153VAL HB65344 5.009 3.295 18.755 0.7524 0.8283 0.8351 + 153VAL CG165345 4.885 3.471 18.744 0.1339 -0.4599 -0.2241 + 153VAL HG1165346 4.855 3.461 18.851 0.3657 0.7934 -0.0278 + 153VAL HG1265347 4.804 3.411 18.697 -0.4989 0.8756 -0.8853 + 153VAL HG1365348 4.877 3.575 18.708 -2.9915 0.0197 1.4872 + 153VAL CG265349 5.046 3.387 18.571 0.0642 -0.0661 -0.2675 + 153VAL HG2165350 5.136 3.324 18.555 0.3390 0.7635 -2.2613 + 153VAL HG2265351 5.058 3.488 18.528 -1.4725 0.2280 -0.0635 + 153VAL HG2365352 4.960 3.330 18.527 -0.5837 0.1599 0.6710 + 153VAL C65353 5.102 3.430 18.952 0.1243 0.2490 0.3643 + 153VAL O65354 5.105 3.313 18.992 0.4793 0.0405 0.4471 + 154ALA N65355 5.077 3.531 19.029 -0.8089 -0.0096 0.3196 + 154ALA HN65356 5.074 3.624 18.993 -1.8552 -0.0665 0.2344 + 154ALA CA65357 5.036 3.521 19.167 0.7067 -0.4093 -0.1330 + 154ALA HA65358 5.103 3.453 19.216 1.5282 0.4957 0.0154 + 154ALA CB65359 5.058 3.662 19.217 0.0413 -0.2449 0.6917 + 154ALA HB165360 5.033 3.675 19.325 3.1021 -0.1590 1.4653 + 154ALA HB265361 5.004 3.737 19.156 0.7735 0.6154 1.0929 + 154ALA HB365362 5.164 3.694 19.217 0.1829 -0.6860 0.3089 + 154ALA C65363 4.893 3.483 19.200 0.4985 -0.4174 -0.0517 + 154ALA O65364 4.802 3.487 19.119 -0.2597 -0.4954 0.2754 + 155PRO N65365 4.868 3.439 19.325 0.2673 -0.0662 0.6830 + 155PRO CD65366 4.971 3.414 19.428 0.2499 0.1011 -0.3051 + 155PRO HD165367 5.025 3.503 19.466 0.6705 -1.3015 2.6556 + 155PRO HD265368 5.038 3.337 19.384 0.6833 0.3951 -0.1604 + 155PRO CA65369 4.733 3.444 19.379 0.7307 1.1277 -0.2265 + 155PRO HA65370 4.682 3.357 19.341 0.9788 0.6546 0.5098 + 155PRO CB65371 4.754 3.429 19.528 -0.3939 0.1452 0.3570 + 155PRO HB165372 4.664 3.380 19.571 -1.9146 0.7525 -1.9260 + 155PRO HB265373 4.783 3.523 19.579 1.4025 0.3420 -0.9267 + 155PRO CG65374 4.879 3.344 19.531 0.0569 0.7460 -0.1139 + 155PRO HG165375 4.927 3.358 19.630 -1.7467 -0.4629 0.9978 + 155PRO HG265376 4.851 3.239 19.510 2.3522 0.2606 -0.9263 + 155PRO C65377 4.645 3.571 19.360 0.3644 -0.3368 -0.2228 + 155PRO O65378 4.699 3.682 19.370 0.1842 0.2930 -0.0343 + 156GLY N65379 4.512 3.552 19.353 0.3090 0.8932 0.4375 + 156GLY HN65380 4.472 3.461 19.343 -0.6537 1.2150 1.1098 + 156GLY CA65381 4.411 3.658 19.344 0.2339 0.2290 -0.1598 + 156GLY HA165382 4.456 3.744 19.390 2.5693 -0.7474 -0.4948 + 156GLY HA265383 4.324 3.623 19.398 0.6959 -0.1250 0.3651 + 156GLY C65384 4.367 3.677 19.207 0.3850 -0.4629 -0.4341 + 156GLY O65385 4.278 3.756 19.176 0.2899 -0.4413 0.2372 + 157TYR N65386 4.431 3.602 19.116 -0.6340 -0.1341 -0.2513 + 157TYR HN65387 4.499 3.537 19.149 -0.4899 1.1163 2.1526 + 157TYR CA65388 4.401 3.593 18.977 0.1120 -0.0116 0.4647 + 157TYR HA65389 4.313 3.650 18.951 -3.4283 -5.1131 -0.2638 + 157TYR CB65390 4.530 3.621 18.886 -0.2069 -0.3243 0.0960 + 157TYR HB165391 4.503 3.614 18.778 -1.7045 -2.3223 0.5500 + 157TYR HB265392 4.620 3.556 18.894 0.0438 -0.0293 -0.2863 + 157TYR CG65393 4.582 3.760 18.922 0.1896 -0.0730 -0.1620 + 157TYR CD165394 4.560 3.859 18.830 -0.1479 0.0225 0.5242 + 157TYR HD165395 4.504 3.844 18.739 2.4624 -1.0989 -1.0043 + 157TYR CE165396 4.619 3.982 18.849 -0.5536 0.7755 0.1969 + 157TYR HE165397 4.590 4.061 18.782 -0.5121 2.5749 2.2033 + 157TYR CZ65398 4.698 4.012 18.964 -0.5745 0.2423 0.1460 + 157TYR OH65399 4.747 4.141 18.968 0.0998 0.3473 0.0826 + 157TYR HH65400 4.734 4.179 18.881 -0.8590 0.9260 0.4614 + 157TYR CD265401 4.659 3.784 19.035 -0.0873 0.5873 -0.4859 + 157TYR HD265402 4.689 3.705 19.102 -0.1753 -0.9962 -2.2222 + 157TYR CE265403 4.719 3.908 19.062 -0.0760 0.8268 -0.1848 + 157TYR HE265404 4.772 3.921 19.155 -1.2494 -0.8378 0.7726 + 157TYR C65405 4.368 3.450 18.940 0.4233 -0.2330 0.0589 + 157TYR O65406 4.428 3.358 18.984 0.1304 -0.1215 0.2163 + 158SER N65407 4.272 3.416 18.855 0.3446 -0.0581 0.1562 + 158SER HN65408 4.212 3.482 18.809 -1.8017 -2.0046 -0.0381 + 158SER CA65409 4.254 3.280 18.799 0.2639 -0.7328 -0.4727 + 158SER HA65410 4.276 3.221 18.886 1.9090 1.8662 1.0210 + 158SER CB65411 4.109 3.246 18.773 -0.5041 0.3370 -0.3823 + 158SER HB165412 4.044 3.270 18.859 -1.7134 -0.4241 -1.0527 + 158SER HB265413 4.093 3.136 18.767 0.3874 0.2163 -0.6740 + 158SER OG65414 4.067 3.318 18.660 -0.4839 0.6471 0.3593 + 158SER HG165415 3.980 3.357 18.675 0.3659 2.6862 0.4260 + 158SER C65416 4.353 3.237 18.693 -0.1924 -0.3354 -0.3471 + 158SER O65417 4.415 3.311 18.613 0.5622 -0.5794 -0.0781 + 159THR N65418 4.369 3.103 18.695 -0.5776 0.3788 -0.0949 + 159THR HN65419 4.330 3.052 18.772 -1.2270 -0.7168 -1.1233 + 159THR CA65420 4.446 3.040 18.594 -0.0577 -0.2994 1.1270 + 159THR HA65421 4.538 3.096 18.588 -1.0744 1.3001 -1.7470 + 159THR CB65422 4.475 2.895 18.620 0.0233 -0.6100 0.4715 + 159THR HB65423 4.378 2.841 18.617 -0.1465 -0.4719 2.1038 + 159THR OG165424 4.517 2.891 18.755 0.0409 0.9042 -0.0514 + 159THR HG165425 4.569 2.969 18.777 0.0083 1.0419 -0.4663 + 159THR CG265426 4.587 2.838 18.530 -0.4994 -0.1698 -0.9824 + 159THR HG2165427 4.628 2.738 18.554 1.9049 1.1580 0.8807 + 159THR HG2265428 4.672 2.906 18.552 -0.3929 -0.6584 0.1955 + 159THR HG2365429 4.564 2.854 18.423 -1.4638 -0.2433 -0.7978 + 159THR C65430 4.388 3.056 18.461 -0.0011 0.1952 0.6356 + 159THR O65431 4.467 3.081 18.367 0.4063 -0.5637 -0.4129 + 160GLY N65432 4.258 3.053 18.441 -0.1906 0.0119 -0.5414 + 160GLY HN65433 4.201 3.022 18.517 1.2148 -0.5992 0.2932 + 160GLY CA65434 4.190 3.095 18.321 -0.4847 -0.4746 0.6665 + 160GLY HA165435 4.084 3.086 18.341 -0.3768 1.7509 2.5570 + 160GLY HA265436 4.233 3.042 18.238 -0.4207 1.8583 -0.8738 + 160GLY C65437 4.221 3.232 18.290 0.1127 0.0367 0.1824 + 160GLY O65438 4.240 3.270 18.172 -0.1252 -0.5802 -0.0508 + 161THR N65439 4.218 3.324 18.388 -0.1753 -0.4122 -0.2331 + 161THR HN65440 4.188 3.304 18.481 1.3607 0.8746 0.5894 + 161THR CA65441 4.239 3.468 18.359 0.2958 0.3921 -0.1973 + 161THR HA65442 4.173 3.499 18.279 -1.1193 -1.9581 -0.0264 + 161THR CB65443 4.216 3.555 18.483 0.1392 -0.6299 0.3619 + 161THR HB65444 4.241 3.499 18.576 0.2965 -2.4999 -0.7684 + 161THR OG165445 4.079 3.603 18.498 0.0162 -0.1284 0.2038 + 161THR HG165446 4.020 3.536 18.464 -0.2809 -0.6135 1.6282 + 161THR CG265447 4.294 3.688 18.482 -0.4414 0.3157 -0.2882 + 161THR HG2165448 4.404 3.677 18.466 -0.8159 -1.5823 -1.9335 + 161THR HG2265449 4.272 3.742 18.577 -3.2487 -0.1579 -0.5787 + 161THR HG2365450 4.266 3.741 18.389 2.9714 0.5979 -1.3106 + 161THR C65451 4.379 3.486 18.306 0.1929 0.0037 0.1455 + 161THR O65452 4.392 3.559 18.200 0.3705 -0.1630 0.3496 + 162ALA N65453 4.483 3.422 18.367 -0.5245 0.3018 -0.7800 + 162ALA HN65454 4.462 3.362 18.443 3.2849 -0.0327 0.2173 + 162ALA CA65455 4.615 3.431 18.321 -1.2362 0.1916 0.4279 + 162ALA HA65456 4.650 3.533 18.325 -0.7654 0.0794 -0.5641 + 162ALA CB65457 4.710 3.336 18.401 0.7379 0.2506 0.1816 + 162ALA HB165458 4.690 3.365 18.507 -0.6240 -0.3910 0.1126 + 162ALA HB265459 4.816 3.343 18.368 0.6320 -0.1711 -0.2504 + 162ALA HB365460 4.668 3.236 18.381 1.8406 0.3532 -3.2865 + 162ALA C65461 4.630 3.389 18.175 -0.5109 0.8322 0.0031 + 162ALA O65462 4.683 3.459 18.096 -0.3662 0.1472 -0.4571 + 163VAL N65463 4.572 3.272 18.134 0.2791 0.4225 -0.5512 + 163VAL HN65464 4.526 3.226 18.209 -0.6220 1.2145 -0.5994 + 163VAL CA65465 4.568 3.234 17.994 -0.5049 0.2897 0.0020 + 163VAL HA65466 4.670 3.229 17.959 -0.6357 0.2971 -0.3882 + 163VAL CB65467 4.510 3.094 17.980 -0.0457 0.4122 0.7229 + 163VAL HB65468 4.421 3.090 18.046 -0.2299 -2.2519 0.4286 + 163VAL CG165469 4.443 3.069 17.844 -0.0454 -0.0832 0.3671 + 163VAL HG1165470 4.361 3.136 17.809 3.0165 3.7400 -0.0741 + 163VAL HG1265471 4.414 2.961 17.843 0.6202 -0.2707 0.6633 + 163VAL HG1365472 4.514 3.072 17.758 -0.7853 -1.6545 -0.3581 + 163VAL CG265473 4.605 2.981 18.035 0.0473 0.7353 -0.4924 + 163VAL HG2165474 4.621 2.985 18.145 0.3624 -1.8994 -0.3839 + 163VAL HG2265475 4.706 2.973 17.988 -0.4112 -0.6005 -1.3102 + 163VAL HG2365476 4.551 2.886 18.015 -1.0199 1.0848 0.6259 + 163VAL C65477 4.498 3.336 17.895 -0.6243 -0.4036 0.2499 + 163VAL O65478 4.552 3.365 17.787 0.1065 -0.5310 -0.4792 + 164GLY N65479 4.387 3.390 17.942 -0.7348 -0.2452 0.1920 + 164GLY HN65480 4.357 3.354 18.030 0.7195 0.8978 1.2080 + 164GLY CA65481 4.311 3.493 17.874 -0.1431 -0.1497 -1.2382 + 164GLY HA165482 4.229 3.510 17.943 2.4166 0.3229 1.9656 + 164GLY HA265483 4.267 3.451 17.785 -3.8248 1.4665 -0.3777 + 164GLY C65484 4.381 3.623 17.844 0.5240 -0.3013 -0.5071 + 164GLY O65485 4.385 3.674 17.734 0.1031 -0.2131 -0.5244 + 165ALA N65486 4.459 3.653 17.947 -0.8948 -0.1289 -0.6411 + 165ALA HN65487 4.456 3.593 18.026 -0.9872 -1.2431 -1.4750 + 165ALA CA65488 4.546 3.772 17.948 -0.3234 -0.1195 -0.9849 + 165ALA HA65489 4.475 3.851 17.925 -2.3775 -1.3948 0.6621 + 165ALA CB65490 4.595 3.811 18.085 -1.0753 0.1538 0.6644 + 165ALA HB165491 4.667 3.732 18.117 0.5225 1.3022 0.0244 + 165ALA HB265492 4.519 3.819 18.165 -2.6073 1.2986 -0.8374 + 165ALA HB365493 4.644 3.911 18.082 -0.3043 -0.2070 0.7981 + 165ALA C65494 4.659 3.768 17.850 -0.1418 -1.3556 0.2188 + 165ALA O65495 4.676 3.860 17.775 -0.1163 0.1426 0.1645 + 166GLU N65496 4.730 3.653 17.843 -0.0925 -0.3174 0.0535 + 166GLU HN65497 4.709 3.584 17.912 1.7262 -0.8121 0.1602 + 166GLU CA65498 4.830 3.624 17.750 -0.4281 -0.8197 -0.6771 + 166GLU HA65499 4.900 3.706 17.747 1.4643 -2.3536 -0.6324 + 166GLU CB65500 4.909 3.497 17.799 0.2515 0.5798 0.6996 + 166GLU HB165501 4.973 3.465 17.714 -1.0327 -2.3854 0.7107 + 166GLU HB265502 4.828 3.422 17.803 -0.8356 1.5426 -1.6757 + 166GLU CG65503 4.999 3.513 17.930 0.0101 0.2808 0.1475 + 166GLU HG165504 5.045 3.414 17.950 0.5742 0.4621 -0.2074 + 166GLU HG265505 4.932 3.545 18.013 -1.0073 1.3895 -1.0666 + 166GLU CD65506 5.113 3.611 17.904 -0.0962 0.1526 -0.0375 + 166GLU OE165507 5.187 3.593 17.806 -0.3395 0.4406 -0.0271 + 166GLU OE265508 5.131 3.707 17.983 0.3776 0.1581 0.1181 + 166GLU C65509 4.778 3.608 17.614 -0.5782 -0.2060 0.2855 + 166GLU O65510 4.846 3.651 17.521 -0.2572 -0.5905 -0.0356 + 167ILE N65511 4.659 3.556 17.595 -0.3311 -0.1259 0.0514 + 167ILE HN65512 4.618 3.511 17.674 -0.9705 -0.0929 -0.2537 + 167ILE CA65513 4.590 3.551 17.469 -0.5748 -0.6254 0.0368 + 167ILE HA65514 4.662 3.514 17.397 -1.3421 -0.6878 -0.7192 + 167ILE CB65515 4.460 3.465 17.471 0.2729 0.3065 0.1434 + 167ILE HB65516 4.393 3.503 17.551 0.2403 1.1439 -0.2646 + 167ILE CG265517 4.388 3.483 17.337 0.5553 0.0044 -0.3389 + 167ILE HG2165518 4.353 3.586 17.319 1.0359 0.3090 0.4423 + 167ILE HG2265519 4.299 3.417 17.339 0.9992 -0.5885 1.1698 + 167ILE HG2365520 4.442 3.456 17.243 -0.0340 0.4050 -0.8009 + 167ILE CG165521 4.488 3.312 17.482 0.8366 -0.6804 0.0620 + 167ILE HG1165522 4.562 3.306 17.565 1.6868 0.7439 -0.5533 + 167ILE HG1265523 4.544 3.274 17.394 1.2281 0.1225 -0.0397 + 167ILE CD65524 4.370 3.226 17.531 0.6294 0.2659 -0.2168 + 167ILE HD165525 4.348 3.247 17.638 -0.4943 -0.8817 -0.1940 + 167ILE HD265526 4.398 3.119 17.522 0.4680 0.0604 1.4694 + 167ILE HD365527 4.280 3.228 17.465 0.6302 -2.3360 -0.4104 + 167ILE C65528 4.566 3.692 17.414 0.1890 -0.0378 -0.1325 + 167ILE O65529 4.607 3.724 17.304 -0.1723 0.1686 -0.2025 + 168ILE N65530 4.502 3.787 17.484 -0.1426 0.1160 -0.0695 + 168ILE HN65531 4.463 3.767 17.574 1.7498 0.0371 0.7669 + 168ILE CA65532 4.475 3.914 17.440 0.1080 0.3318 -0.0665 + 168ILE HA65533 4.430 3.901 17.342 0.6412 3.1952 -0.7808 + 168ILE CB65534 4.371 3.982 17.527 0.0560 -0.3165 -0.1948 + 168ILE HB65535 4.288 3.910 17.544 -1.6004 1.4002 -0.6897 + 168ILE CG265536 4.422 4.021 17.664 0.1991 0.6104 0.6443 + 168ILE HG2165537 4.513 4.085 17.664 -0.0962 1.0684 -0.8237 + 168ILE HG2265538 4.449 3.931 17.722 0.5158 -0.8295 -1.6118 + 168ILE HG2365539 4.335 4.069 17.715 0.3257 3.3084 -1.4042 + 168ILE CG165540 4.309 4.100 17.453 0.4440 -0.3043 -0.0603 + 168ILE HG1165541 4.382 4.151 17.386 -0.6939 2.5439 0.7049 + 168ILE HG1265542 4.279 4.166 17.538 -0.7163 0.1563 -0.8025 + 168ILE CD65543 4.191 4.059 17.360 -0.1027 -0.1601 -0.8344 + 168ILE HD165544 4.232 3.985 17.288 2.5640 -1.3677 1.7284 + 168ILE HD265545 4.155 4.155 17.316 -0.4016 0.7117 1.1679 + 168ILE HD365546 4.110 4.010 17.419 -0.9264 1.7337 -0.2916 + 168ILE C65547 4.603 4.006 17.426 -0.1949 -0.1728 -0.0449 + 168ILE O65548 4.616 4.087 17.339 0.3967 0.1616 0.0906 + 169GLY N65549 4.708 3.990 17.512 0.1626 -0.8580 0.2624 + 169GLY HN65550 4.698 3.917 17.579 -0.9560 -0.9296 0.0299 + 169GLY CA65551 4.840 4.061 17.501 -0.6193 0.3298 -0.8452 + 169GLY HA165552 4.901 3.999 17.565 -0.4676 -0.2050 -1.4962 + 169GLY HA265553 4.837 4.163 17.536 1.5528 0.2641 -0.3096 + 169GLY C65554 4.905 4.036 17.369 -0.6045 -0.0707 -0.0454 + 169GLY O65555 4.954 4.125 17.303 0.5273 -0.6085 0.1627 + 170THR N65556 4.911 3.906 17.331 -0.3826 -0.5799 -0.2958 + 170THR HN65557 4.879 3.838 17.397 0.9046 1.4789 2.6573 + 170THR CA65558 4.977 3.865 17.216 0.1932 -0.2856 -0.2842 + 170THR HA65559 5.065 3.925 17.201 0.8413 -1.4615 -1.4942 + 170THR CB65560 5.022 3.720 17.228 -0.0369 -0.0065 -0.4556 + 170THR HB65561 4.934 3.653 17.215 0.2487 -0.8136 1.4221 + 170THR OG165562 5.069 3.693 17.362 -0.6260 0.1658 0.1460 + 170THR HG165563 4.993 3.692 17.421 0.0158 1.6826 1.0618 + 170THR CG265564 5.131 3.690 17.129 -0.8362 -0.6504 -0.1681 + 170THR HG2165565 5.220 3.757 17.137 1.4509 -3.2629 -1.6728 + 170THR HG2265566 5.093 3.689 17.025 1.6175 -0.5927 -1.1469 + 170THR HG2365567 5.171 3.589 17.152 -0.7437 -0.5747 0.0095 + 170THR C65568 4.891 3.884 17.098 -0.5360 -0.4954 0.9144 + 170THR O65569 4.940 3.895 16.983 0.1664 -0.2673 -0.4628 + 171PHE N65570 4.756 3.898 17.113 -0.1971 0.3036 -0.2059 + 171PHE HN65571 4.712 3.906 17.202 0.6140 2.1109 0.0768 + 171PHE CA65572 4.657 3.922 17.007 0.2073 -0.6340 -0.0116 + 171PHE HA65573 4.681 3.847 16.933 -3.3231 -2.3919 0.4216 + 171PHE CB65574 4.515 3.895 17.048 0.2449 0.3897 0.1874 + 171PHE HB165575 4.513 3.931 17.153 -0.6858 2.6218 -0.5215 + 171PHE HB265576 4.493 3.786 17.047 -4.3491 1.1277 0.7754 + 171PHE CG65577 4.410 3.977 16.970 -0.2316 -0.5969 -0.6443 + 171PHE CD165578 4.393 3.947 16.834 -0.4206 0.8759 -0.7575 + 171PHE HD165579 4.447 3.864 16.791 -2.0817 1.1521 -3.6326 + 171PHE CE165580 4.305 4.012 16.756 0.0405 0.0248 0.5863 + 171PHE HE165581 4.307 3.999 16.649 0.8815 -1.1352 0.7240 + 171PHE CZ65582 4.219 4.108 16.816 -0.1070 -0.4479 0.3656 + 171PHE HZ65583 4.140 4.159 16.762 0.8331 -0.5328 -1.1375 + 171PHE CD265584 4.335 4.080 17.030 -0.1512 0.2641 -0.4833 + 171PHE HD265585 4.357 4.114 17.130 3.2120 1.4093 -1.4745 + 171PHE CE265586 4.231 4.136 16.952 0.2333 -0.1975 -0.5017 + 171PHE HE265587 4.169 4.217 16.989 0.0556 -1.0242 1.0960 + 171PHE C65588 4.687 4.054 16.929 0.4888 -0.2197 0.0462 + 171PHE O65589 4.697 4.058 16.805 -0.0733 0.5393 -0.0502 + 172VAL N65590 4.702 4.167 17.003 -0.4296 -0.3389 0.1579 + 172VAL HN65591 4.675 4.162 17.098 -0.5920 0.0503 0.1366 + 172VAL CA65592 4.732 4.303 16.966 0.2175 -0.5348 0.2261 + 172VAL HA65593 4.662 4.334 16.890 -0.0368 -0.9365 0.2937 + 172VAL CB65594 4.726 4.390 17.091 0.2300 -0.4500 0.2079 + 172VAL HB65595 4.790 4.338 17.165 0.9058 -1.4803 -1.0317 + 172VAL CG165596 4.764 4.536 17.075 -0.1008 -0.2222 -0.3267 + 172VAL HG1165597 4.865 4.544 17.029 -0.1474 -1.5088 -0.7025 + 172VAL HG1265598 4.765 4.589 17.172 -1.8274 0.7075 -0.7619 + 172VAL HG1365599 4.683 4.584 17.016 0.3440 0.1495 -0.6452 + 172VAL CG265600 4.582 4.385 17.147 -0.4282 -0.1044 0.2611 + 172VAL HG2165601 4.558 4.284 17.187 3.7038 -0.8746 1.2106 + 172VAL HG2265602 4.502 4.409 17.073 -1.9800 -1.8488 1.2796 + 172VAL HG2365603 4.561 4.459 17.227 0.5598 1.0452 -0.5081 + 172VAL C65604 4.871 4.311 16.904 0.4945 0.1649 -0.1468 + 172VAL O65605 4.888 4.364 16.792 0.6981 0.1463 0.5617 + 173LEU N65606 4.973 4.241 16.963 -0.2238 0.0078 -0.0724 + 173LEU HN65607 4.944 4.193 17.046 -1.1584 -0.3037 -0.5683 + 173LEU CA65608 5.105 4.232 16.903 0.3807 0.3925 -0.1184 + 173LEU HA65609 5.135 4.335 16.888 0.1749 0.3044 -1.2737 + 173LEU CB65610 5.205 4.162 16.993 -0.4044 0.1408 0.1233 + 173LEU HB165611 5.168 4.061 17.020 -1.4547 0.5893 0.3962 + 173LEU HB265612 5.214 4.213 17.091 -0.3905 0.1136 0.1354 + 173LEU CG65613 5.339 4.134 16.925 -0.2326 -0.3529 0.5689 + 173LEU HG65614 5.330 4.095 16.822 -0.8440 0.8568 0.1439 + 173LEU CD165615 5.432 4.255 16.916 -0.6101 0.5415 0.1112 + 173LEU HD1165616 5.396 4.334 16.985 1.2162 0.3097 1.3928 + 173LEU HD1265617 5.424 4.317 16.824 2.0724 0.5358 -0.1995 + 173LEU HD1365618 5.540 4.239 16.934 -0.1083 2.5021 -0.8793 + 173LEU CD265619 5.409 4.032 17.008 -0.1216 -0.6535 -0.0515 + 173LEU HD2165620 5.388 4.048 17.116 -0.9822 -2.0973 0.0220 + 173LEU HD2265621 5.519 4.049 17.007 -0.2401 0.2201 0.4226 + 173LEU HD2365622 5.379 3.928 16.987 -0.6456 -0.7013 0.8789 + 173LEU C65623 5.106 4.187 16.762 -0.2894 0.2033 -0.1093 + 173LEU O65624 5.152 4.249 16.668 0.4357 0.3924 0.4279 + 174VAL N65625 5.057 4.070 16.746 0.3277 0.8294 -0.1226 + 174VAL HN65626 5.023 4.028 16.830 2.1356 -0.4433 0.0200 + 174VAL CA65627 5.058 3.993 16.621 -0.4078 0.9144 -0.5799 + 174VAL HA65628 5.158 3.997 16.580 0.0831 -0.9837 0.2938 + 174VAL CB65629 5.020 3.844 16.651 -0.4506 -0.3915 -0.3290 + 174VAL HB65630 4.925 3.830 16.708 0.0081 -3.6630 -0.2267 + 174VAL CG165631 5.006 3.770 16.518 0.6452 0.2455 0.2849 + 174VAL HG1165632 4.909 3.808 16.478 0.7349 1.7631 1.4207 + 174VAL HG1265633 4.998 3.661 16.538 -3.0242 0.4805 0.7810 + 174VAL HG1365634 5.087 3.780 16.442 -0.6597 -0.9371 -1.3564 + 174VAL CG265635 5.129 3.772 16.736 0.4050 -0.4547 0.7732 + 174VAL HG2165636 5.106 3.664 16.749 1.7137 -0.8739 -0.1385 + 174VAL HG2265637 5.139 3.808 16.841 0.4030 -4.3727 2.3004 + 174VAL HG2365638 5.224 3.783 16.679 -1.1965 -1.5029 -2.3055 + 174VAL C65639 4.988 4.066 16.514 0.2777 0.9237 0.3985 + 174VAL O65640 5.040 4.085 16.402 -0.5528 0.2539 -0.0488 + 175TYR N65641 4.870 4.121 16.550 0.0583 -0.3941 0.1286 + 175TYR HN65642 4.825 4.109 16.638 -0.3574 1.5693 0.2167 + 175TYR CA65643 4.798 4.206 16.464 -0.0649 0.4262 -0.6221 + 175TYR HA65644 4.786 4.148 16.373 1.2226 -0.5870 -0.1728 + 175TYR CB65645 4.657 4.218 16.529 -0.7096 0.2671 0.2452 + 175TYR HB165646 4.682 4.238 16.635 1.6624 -0.4067 -0.1333 + 175TYR HB265647 4.611 4.117 16.524 1.0729 -0.5482 -0.4322 + 175TYR CG65648 4.566 4.316 16.467 -0.3832 -0.1954 -0.1355 + 175TYR CD165649 4.504 4.278 16.350 -0.7409 0.2442 0.0226 + 175TYR HD165650 4.520 4.182 16.303 2.1025 -0.3112 1.8364 + 175TYR CE165651 4.413 4.369 16.290 -0.0705 1.3098 0.5177 + 175TYR HE165652 4.370 4.345 16.194 1.8772 0.2972 -0.1455 + 175TYR CZ65653 4.378 4.490 16.354 0.1539 -0.3177 -0.4696 + 175TYR OH65654 4.291 4.586 16.302 -0.0349 -0.5391 0.2573 + 175TYR HH65655 4.303 4.574 16.208 -1.7026 1.2384 -0.2376 + 175TYR CD265656 4.528 4.429 16.537 1.0863 -0.5957 0.0991 + 175TYR HD265657 4.565 4.465 16.632 -0.6527 3.1973 -0.4678 + 175TYR CE265658 4.423 4.507 16.488 -0.4734 0.4870 -0.4216 + 175TYR HE265659 4.385 4.591 16.542 0.8818 1.2372 -0.5841 + 175TYR C65660 4.870 4.334 16.419 -0.1710 -0.9046 0.7609 + 175TYR O65661 4.857 4.371 16.302 0.4473 -0.0699 0.4907 + 176THR N65662 4.940 4.400 16.514 0.7004 0.3100 0.6148 + 176THR HN65663 4.929 4.377 16.610 0.6429 2.3663 1.1629 + 176THR CA65664 5.024 4.517 16.485 0.1525 -0.4787 -0.0686 + 176THR HA65665 4.960 4.576 16.422 -1.1939 0.1403 1.7886 + 176THR CB65666 5.071 4.596 16.606 -1.1411 -0.8818 0.6352 + 176THR HB65667 5.160 4.550 16.653 1.9975 0.7172 -3.1708 + 176THR OG165668 4.969 4.619 16.708 -0.2009 -0.0350 0.1177 + 176THR HG165669 4.935 4.535 16.738 -1.6425 0.0358 -1.1819 + 176THR CG265670 5.120 4.736 16.565 0.2818 -1.0315 0.0328 + 176THR HG2165671 5.071 4.782 16.476 0.5315 2.0688 1.3750 + 176THR HG2265672 5.227 4.732 16.535 1.0356 2.6230 1.6565 + 176THR HG2365673 5.118 4.799 16.656 0.6290 -2.0028 0.7272 + 176THR C65674 5.148 4.476 16.404 -0.2561 -0.3051 0.4674 + 176THR O65675 5.180 4.549 16.315 -0.1216 0.1320 0.3965 + 177VAL N65676 5.213 4.364 16.419 0.5050 0.3419 0.6991 + 177VAL HN65677 5.195 4.324 16.508 -0.8487 0.3832 0.4519 + 177VAL CA65678 5.317 4.318 16.334 -0.0099 -0.2536 -0.2199 + 177VAL HA65679 5.390 4.397 16.327 1.5103 -1.6529 -0.6236 + 177VAL CB65680 5.388 4.193 16.380 -0.0297 0.1966 -0.7444 + 177VAL HB65681 5.314 4.112 16.401 2.6920 -1.7784 2.2515 + 177VAL CG165682 5.481 4.138 16.271 -0.5138 0.3231 -0.2980 + 177VAL HG1165683 5.539 4.052 16.309 1.3635 2.0855 1.0731 + 177VAL HG1265684 5.552 4.219 16.242 -0.7387 0.8564 0.5905 + 177VAL HG1365685 5.424 4.096 16.185 2.1865 -1.0485 -1.5430 + 177VAL CG265686 5.470 4.225 16.507 0.2116 0.0197 0.2362 + 177VAL HG2165687 5.392 4.254 16.581 1.9122 1.5258 1.5215 + 177VAL HG2265688 5.540 4.311 16.504 0.0296 0.1579 -0.2329 + 177VAL HG2365689 5.527 4.136 16.540 1.5051 0.9002 0.4360 + 177VAL C65690 5.271 4.299 16.194 0.9093 -0.0513 0.3040 + 177VAL O65691 5.332 4.350 16.105 -0.0845 -0.4531 0.2202 + 178PHE N65692 5.154 4.235 16.171 -0.8566 0.0508 -0.9779 + 178PHE HN65693 5.107 4.208 16.255 1.6399 1.2941 0.9457 + 178PHE CA65694 5.092 4.207 16.040 0.3222 0.0941 0.0882 + 178PHE HA65695 5.171 4.157 15.985 0.4111 -0.7342 0.9391 + 178PHE CB65696 4.962 4.122 16.042 -0.5854 0.2582 -0.0070 + 178PHE HB165697 4.937 4.098 15.937 1.4991 1.0688 -0.7406 + 178PHE HB265698 4.888 4.171 16.110 2.4499 2.5904 1.8841 + 178PHE CG65699 4.974 3.979 16.096 -0.1689 0.1102 -0.1788 + 178PHE CD165700 5.077 3.895 16.065 -0.5620 -0.1237 0.3660 + 178PHE HD165701 5.166 3.944 16.030 -1.8432 2.1991 0.1188 + 178PHE CE165702 5.063 3.755 16.102 -0.4549 0.3636 -0.1030 + 178PHE HE165703 5.144 3.685 16.081 0.0144 0.3922 1.4759 + 178PHE CZ65704 4.952 3.711 16.173 -0.5454 -0.6684 0.8687 + 178PHE HZ65705 4.939 3.605 16.192 2.0689 -1.3208 -0.4979 + 178PHE CD265706 4.856 3.936 16.163 0.2636 0.7055 -0.2779 + 178PHE HD265707 4.769 4.001 16.166 -0.0623 0.2474 0.4353 + 178PHE CE265708 4.854 3.802 16.204 -0.1312 -0.2028 -0.7213 + 178PHE HE265709 4.763 3.782 16.258 -0.8741 2.6470 -0.7728 + 178PHE C65710 5.064 4.340 15.969 -0.4746 0.2019 -0.3294 + 178PHE O65711 5.094 4.355 15.851 0.1488 0.2827 0.8940 + 179SER N65712 5.016 4.449 16.035 -0.1751 0.4043 -0.1867 + 179SER HN65713 4.985 4.434 16.129 -0.3022 -0.7262 -0.3972 + 179SER CA65714 4.985 4.575 15.980 -0.4272 -0.0907 -0.2604 + 179SER HA65715 4.942 4.559 15.882 -0.7136 -0.6301 -0.0464 + 179SER CB65716 4.888 4.648 16.067 0.1520 -0.3399 -0.1711 + 179SER HB165717 4.877 4.747 16.019 2.7242 0.1717 0.1730 + 179SER HB265718 4.937 4.670 16.164 1.3681 2.1888 -1.2880 + 179SER OG65719 4.762 4.578 16.099 0.3037 -0.0575 0.4717 + 179SER HG165720 4.782 4.501 16.153 -2.4153 -0.7687 0.6180 + 179SER C65721 5.110 4.661 15.951 -0.0418 -0.1990 -0.8432 + 179SER O65722 5.099 4.751 15.873 -0.1840 -0.1926 0.5603 + 180ALA N65723 5.223 4.614 15.999 -0.3066 -0.6558 -0.1502 + 180ALA HN65724 5.237 4.547 16.073 0.7274 0.3193 0.5757 + 180ALA CA65725 5.359 4.675 15.970 1.1976 0.6740 -0.2803 + 180ALA HA65726 5.339 4.775 15.935 1.5762 0.2845 -1.6691 + 180ALA CB65727 5.448 4.671 16.087 0.6731 -0.0900 -0.1494 + 180ALA HB165728 5.549 4.717 16.077 0.9812 -0.7215 -0.0007 + 180ALA HB265729 5.455 4.567 16.125 1.0958 0.7719 2.2824 + 180ALA HB365730 5.397 4.734 16.163 -0.0253 0.4315 -1.0300 + 180ALA C65731 5.429 4.596 15.863 -0.2214 0.5092 -0.4379 + 180ALA O65732 5.537 4.631 15.824 -0.1159 -0.1369 0.5488 + 181THR N65733 5.370 4.486 15.798 -0.1040 0.1683 -0.0818 + 181THR HN65734 5.285 4.451 15.838 -0.0424 -0.3627 -0.3951 + 181THR CA65735 5.423 4.417 15.676 -0.6063 -0.5090 -0.0165 + 181THR HA65736 5.527 4.408 15.706 -0.4793 -0.7035 -0.5150 + 181THR CB65737 5.364 4.276 15.638 1.0507 -0.1182 0.4586 + 181THR HB65738 5.406 4.244 15.540 0.5678 0.0251 0.1986 + 181THR OG165739 5.227 4.284 15.607 0.3080 -0.2163 0.2941 + 181THR HG165740 5.185 4.338 15.674 1.2916 0.6589 0.2351 + 181THR CG265741 5.385 4.169 15.753 -0.7192 -0.4218 0.2211 + 181THR HG2165742 5.339 4.071 15.729 -2.1288 0.0280 0.9376 + 181THR HG2265743 5.332 4.201 15.845 -0.4925 -1.0619 0.5836 + 181THR HG2365744 5.492 4.145 15.771 -0.6096 -0.8412 -0.9033 + 181THR C65745 5.424 4.501 15.550 0.2417 -0.1507 0.1429 + 181THR O65746 5.337 4.576 15.510 -0.2892 0.0780 -0.4359 + 182ASP N65747 5.538 4.500 15.484 -0.0277 0.3914 -0.0149 + 182ASP HN65748 5.618 4.452 15.520 -1.2198 -0.7173 1.2866 + 182ASP CA65749 5.553 4.555 15.350 -0.1535 0.5422 0.2374 + 182ASP HA65750 5.492 4.643 15.334 0.1572 0.8912 0.9316 + 182ASP CB65751 5.698 4.596 15.326 0.8225 0.0487 -0.2422 + 182ASP HB165752 5.778 4.520 15.316 0.3632 -0.3504 -0.9560 + 182ASP HB265753 5.726 4.655 15.416 -2.3959 0.4721 0.6101 + 182ASP CG65754 5.712 4.689 15.207 0.6010 -0.2998 -0.2501 + 182ASP OD165755 5.782 4.661 15.102 0.3102 -0.8217 -0.7620 + 182ASP OD265756 5.649 4.797 15.217 0.3264 0.4312 -0.3784 + 182ASP C65757 5.507 4.444 15.260 0.0384 0.9041 -0.5403 + 182ASP O65758 5.543 4.327 15.276 -0.1250 0.0951 0.1029 + 183PRO N65759 5.423 4.471 15.153 -0.0647 0.2979 0.3647 + 183PRO CD65760 5.356 4.600 15.136 0.5991 0.3466 0.1634 + 183PRO HD165761 5.437 4.676 15.132 0.9812 -0.0562 0.1968 + 183PRO HD265762 5.291 4.616 15.225 0.6638 -2.7618 0.8759 + 183PRO CA65763 5.380 4.378 15.052 -1.3685 -0.5273 0.1058 + 183PRO HA65764 5.363 4.289 15.110 -0.5255 0.9481 2.7853 + 183PRO CB65765 5.255 4.443 14.985 -0.3843 -0.7556 -0.1583 + 183PRO HB165766 5.165 4.416 15.045 1.2839 -1.0372 2.3561 + 183PRO HB265767 5.238 4.407 14.881 -0.5839 -2.9448 0.5835 + 183PRO CG65768 5.273 4.593 15.005 -0.7248 0.6258 -0.5618 + 183PRO HG165769 5.323 4.633 14.915 0.5716 -1.4726 -0.8504 + 183PRO HG265770 5.176 4.647 15.007 0.3395 2.7373 -1.9707 + 183PRO C65771 5.487 4.341 14.946 -0.8145 0.5775 0.5457 + 183PRO O65772 5.481 4.231 14.891 0.0066 -0.6674 -0.6689 + 184LYS N65773 5.571 4.438 14.914 -0.3345 -0.7516 0.6577 + 184LYS HN65774 5.548 4.528 14.949 0.8493 -0.9440 2.0122 + 184LYS CA65775 5.680 4.413 14.819 -0.1542 0.2824 0.3023 + 184LYS HA65776 5.654 4.352 14.734 0.0159 2.4029 -1.3831 + 184LYS CB65777 5.727 4.551 14.749 -0.1227 0.1353 0.3676 + 184LYS HB165778 5.819 4.540 14.687 0.1747 1.4712 0.5436 + 184LYS HB265779 5.756 4.611 14.838 -0.1063 -4.3093 3.7285 + 184LYS CG65780 5.616 4.618 14.661 -0.5376 0.2692 0.3838 + 184LYS HG165781 5.661 4.711 14.620 -0.8405 -0.3092 -1.3456 + 184LYS HG265782 5.529 4.645 14.724 -1.3347 -2.0147 0.3679 + 184LYS CD65783 5.557 4.530 14.546 -0.3960 0.2262 -0.4931 + 184LYS HD165784 5.501 4.441 14.581 -0.4423 -0.2746 -1.7975 + 184LYS HD265785 5.643 4.489 14.489 2.4870 0.5350 3.2355 + 184LYS CE65786 5.466 4.612 14.450 -0.4950 -0.3221 0.2576 + 184LYS HE165787 5.501 4.713 14.421 1.9626 -0.0063 3.7175 + 184LYS HE265788 5.370 4.619 14.507 0.2794 -1.1487 1.7077 + 184LYS NZ65789 5.418 4.530 14.337 -0.3359 -0.1057 0.0254 + 184LYS HZ165790 5.355 4.585 14.275 -1.2209 2.0018 2.6029 + 184LYS HZ265791 5.379 4.441 14.374 -1.0038 0.0189 -0.3670 + 184LYS HZ365792 5.491 4.486 14.278 0.0501 -1.8914 1.7490 + 184LYS C65793 5.815 4.360 14.872 0.1973 0.1753 0.3889 + 184LYS O65794 5.865 4.262 14.823 0.1282 0.0342 -0.4641 + 185ARG N65795 5.877 4.421 14.972 0.3373 -0.4696 -0.7374 + 185ARG HN65796 5.834 4.503 15.010 -0.3544 -1.9973 2.0783 + 185ARG CA65797 6.009 4.395 15.022 -1.0476 -0.1332 0.4457 + 185ARG HA65798 6.067 4.362 14.937 -0.3931 0.2859 0.7176 + 185ARG CB65799 6.078 4.518 15.089 0.1139 -0.1694 0.2323 + 185ARG HB165800 6.185 4.498 15.115 0.7811 0.4440 -1.8534 + 185ARG HB265801 6.013 4.559 15.169 -1.3228 0.9555 -1.4692 + 185ARG CG65802 6.099 4.627 14.974 -0.0948 0.1861 -0.5243 + 185ARG HG165803 6.006 4.639 14.914 -2.3626 0.6889 2.8376 + 185ARG HG265804 6.190 4.600 14.915 1.0534 0.1924 1.1554 + 185ARG CD65805 6.123 4.779 15.020 0.2781 0.1688 0.2124 + 185ARG HD165806 6.159 4.828 14.928 0.4972 0.5028 0.4726 + 185ARG HD265807 6.201 4.785 15.099 3.2396 3.6130 -2.6436 + 185ARG NE65808 5.992 4.838 15.073 0.2950 -0.0247 0.1526 + 185ARG HE65809 5.916 4.776 15.092 3.3467 -3.9873 0.8801 + 185ARG CZ65810 5.970 4.967 15.095 -0.8482 -0.4290 -0.1847 + 185ARG NH165811 6.048 5.063 15.051 0.3971 -0.4034 -0.2694 + 185ARG HH1165812 6.144 5.044 15.029 0.8237 0.3424 0.8336 + 185ARG HH1265813 6.022 5.158 15.072 2.2187 -0.7065 4.7224 + 185ARG NH265814 5.857 5.001 15.157 -0.1547 -0.1808 0.1880 + 185ARG HH2165815 5.843 5.092 15.194 0.1222 0.4212 -1.1179 + 185ARG HH2265816 5.798 4.922 15.177 -2.5379 1.0788 -1.3565 + 185ARG C65817 6.020 4.278 15.117 -0.4063 -0.2840 -0.0043 + 185ARG O65818 5.919 4.247 15.170 -0.3840 -0.2365 0.0426 + 186SER N65819 6.137 4.216 15.143 -0.0157 0.3884 0.0007 + 186SER HN65820 6.225 4.250 15.110 0.5067 -0.5735 0.3484 + 186SER CA65821 6.150 4.100 15.228 0.2510 0.0491 0.0459 + 186SER HA65822 6.093 4.114 15.318 -1.1039 0.6510 -0.8624 + 186SER CB65823 6.090 3.975 15.162 0.6052 -0.1898 0.1445 + 186SER HB165824 6.096 3.890 15.234 -1.4543 -2.1999 -1.9080 + 186SER HB265825 6.144 3.929 15.077 -0.3644 -3.7319 1.2480 + 186SER OG65826 5.947 3.986 15.146 0.5730 1.0608 0.3881 + 186SER HG165827 5.940 4.063 15.088 0.6662 0.2194 -0.7732 + 186SER C65828 6.292 4.078 15.262 0.5868 0.0460 0.4887 + 186SER O65829 6.380 4.142 15.198 0.8834 -0.3774 -0.3850 + 187ALA N65830 6.321 3.992 15.357 0.3028 -0.1176 -0.2632 + 187ALA HN65831 6.244 3.951 15.405 -0.5263 1.3903 -0.2254 + 187ALA CA65832 6.459 3.956 15.406 0.3648 0.0980 -0.0468 + 187ALA HA65833 6.514 4.047 15.423 0.7656 -0.2908 0.8019 + 187ALA CB65834 6.457 3.875 15.535 -0.3164 -0.2110 0.2696 + 187ALA HB165835 6.377 3.798 15.543 -2.4926 1.8082 -0.9187 + 187ALA HB265836 6.447 3.946 15.620 -0.7560 0.9557 -0.7337 + 187ALA HB365837 6.549 3.815 15.553 -0.8787 -2.1138 -2.5640 + 187ALA C65838 6.545 3.884 15.302 -0.3678 -0.8638 -0.0998 + 187ALA O65839 6.495 3.829 15.203 -0.4236 0.0141 0.6038 + 188ARG N65840 6.675 3.893 15.317 0.0235 0.1019 0.0914 + 188ARG HN65841 6.718 3.934 15.397 -0.2038 -1.3967 1.0179 + 188ARG CA65842 6.781 3.856 15.224 0.8053 0.2010 -0.5904 + 188ARG HA65843 6.754 3.917 15.138 0.3585 2.4536 1.0515 + 188ARG CB65844 6.923 3.897 15.254 0.1324 -0.4221 0.0088 + 188ARG HB165845 6.957 3.853 15.350 0.7096 -1.3760 -0.6295 + 188ARG HB265846 6.922 4.008 15.260 -0.1881 -0.4213 -0.0381 + 188ARG CG65847 7.018 3.856 15.138 -0.0962 -0.0852 0.9967 + 188ARG HG165848 6.969 3.900 15.048 1.7007 0.2160 0.1220 + 188ARG HG265849 7.024 3.746 15.128 1.7535 0.0352 0.5748 + 188ARG CD65850 7.158 3.924 15.135 0.5280 -0.6677 0.7027 + 188ARG HD165851 7.135 4.032 15.137 1.5373 -0.4404 0.8533 + 188ARG HD265852 7.223 3.907 15.046 1.4843 0.4827 1.1555 + 188ARG NE65853 7.220 3.877 15.262 -0.3526 -0.7073 -0.0170 + 188ARG HE65854 7.191 3.787 15.294 0.5715 -0.5071 1.5005 + 188ARG CZ65855 7.325 3.933 15.319 0.9175 0.1725 0.4306 + 188ARG NH165856 7.383 4.040 15.274 -0.2396 0.4496 -0.2732 + 188ARG HH1165857 7.358 4.095 15.194 1.1772 -2.6770 -3.0821 + 188ARG HH1265858 7.457 4.078 15.331 -0.3154 -1.8213 1.4748 + 188ARG NH265859 7.371 3.873 15.425 0.0949 0.0741 0.1380 + 188ARG HH2165860 7.311 3.804 15.465 -1.3034 1.3297 0.2926 + 188ARG HH2265861 7.446 3.919 15.473 1.4646 0.1397 -1.9079 + 188ARG C65862 6.774 3.708 15.188 0.0675 -0.6055 -0.0939 + 188ARG O65863 6.806 3.624 15.278 -0.3134 -0.1846 0.1012 + 189ASP N65864 6.740 3.681 15.058 -0.1314 0.5274 0.6400 + 189ASP HN65865 6.727 3.760 14.998 -0.7056 -0.3115 -0.3763 + 189ASP CA65866 6.725 3.552 15.000 -0.3492 -0.3038 -0.0507 + 189ASP HA65867 6.689 3.571 14.900 -1.4281 0.5117 0.4652 + 189ASP CB65868 6.845 3.465 14.996 -0.3930 0.4888 -0.4013 + 189ASP HB165869 6.827 3.373 14.937 -0.0239 2.0683 -3.1354 + 189ASP HB265870 6.869 3.438 15.101 -2.4283 0.1843 0.0160 + 189ASP CG65871 6.968 3.541 14.941 0.7611 -0.7995 -0.4634 + 189ASP OD165872 6.944 3.636 14.852 -0.0789 -0.0824 -0.2262 + 189ASP OD265873 7.083 3.510 14.980 -0.3759 0.3655 0.2959 + 189ASP C65874 6.607 3.480 15.064 0.1248 0.5837 0.6901 + 189ASP O65875 6.590 3.356 15.049 -0.7833 0.6761 0.3024 + 190SER N65876 6.524 3.548 15.142 -0.0630 0.3383 0.2078 + 190SER HN65877 6.544 3.640 15.175 1.8170 -0.4508 1.4479 + 190SER CA65878 6.421 3.498 15.226 -0.5242 0.1286 -0.9645 + 190SER HA65879 6.411 3.391 15.221 -3.8210 0.3001 -0.5400 + 190SER CB65880 6.447 3.529 15.383 -0.5792 -0.7302 -0.4166 + 190SER HB165881 6.363 3.505 15.451 -1.7554 -1.3197 -1.9963 + 190SER HB265882 6.454 3.638 15.399 0.9375 -0.7931 -0.5100 + 190SER OG65883 6.567 3.466 15.438 -0.3603 0.1327 -1.0164 + 190SER HG165884 6.642 3.492 15.384 1.4546 1.5633 1.9477 + 190SER C65885 6.287 3.557 15.184 -0.6199 0.2280 -0.3126 + 190SER O65886 6.269 3.677 15.155 1.0598 -0.8332 -0.3836 + 191HSD N65887 6.177 3.479 15.176 0.1676 0.3581 -0.6971 + 191HSD HN65888 6.194 3.383 15.196 -0.3444 0.5014 0.5042 + 191HSD CA65889 6.043 3.528 15.141 -0.4498 0.8079 -0.4836 + 191HSD HA65890 6.060 3.612 15.075 0.9854 0.8184 -0.1503 + 191HSD CB65891 5.963 3.412 15.066 -0.5858 -0.8951 -1.2268 + 191HSD HB165892 5.879 3.453 15.007 0.8267 1.6968 -1.5499 + 191HSD HB265893 5.927 3.341 15.144 -0.3063 -0.2371 -0.4913 + 191HSD ND165894 5.982 3.218 14.917 0.7407 0.1622 -0.1019 + 191HSD HD165895 5.885 3.195 14.925 1.3184 -2.0535 1.0854 + 191HSD CG65896 6.044 3.327 14.978 -0.0363 0.7221 -0.3655 + 191HSD CE165897 6.073 3.154 14.841 0.0588 -0.6380 -0.8174 + 191HSD HE165898 6.053 3.059 14.791 -1.8224 -0.3287 -0.7474 + 191HSD NE265899 6.190 3.221 14.848 0.2611 0.9831 0.1032 + 191HSD CD265900 6.174 3.321 14.938 -0.1087 -0.7503 0.4505 + 191HSD HD265901 6.252 3.394 14.957 -0.3223 -0.8153 1.6037 + 191HSD C65902 5.971 3.583 15.257 0.3937 -0.5238 -0.1863 + 191HSD O65903 5.848 3.566 15.253 -0.0121 -0.1144 0.1277 + 192ILE N65904 6.038 3.636 15.361 -0.9913 -0.1370 0.1560 + 192ILE HN65905 6.136 3.650 15.348 -0.9433 -1.3408 -0.8813 + 192ILE CA65906 5.985 3.696 15.477 -0.1239 0.4932 0.4410 + 192ILE HA65907 5.887 3.653 15.495 0.8391 -1.4866 1.3223 + 192ILE CB65908 6.068 3.668 15.611 -0.5532 -0.0837 0.3073 + 192ILE HB65909 6.163 3.725 15.606 -1.7208 1.9174 -0.1351 + 192ILE CG265910 5.982 3.724 15.733 0.8942 -0.2220 0.6597 + 192ILE HG2165911 6.022 3.701 15.834 2.3741 -0.2536 0.0955 + 192ILE HG2265912 5.881 3.678 15.741 -0.5388 2.8817 2.1532 + 192ILE HG2365913 5.977 3.834 15.719 -0.5654 -0.6657 -3.8001 + 192ILE CG165914 6.099 3.519 15.635 0.1909 -0.1332 -0.3387 + 192ILE HG1165915 6.115 3.514 15.745 -1.1347 2.0171 0.0022 + 192ILE HG1265916 6.186 3.491 15.572 0.0764 -0.5729 -0.3048 + 192ILE CD65917 5.989 3.424 15.599 0.1886 0.7266 0.5722 + 192ILE HD165918 5.897 3.449 15.655 -0.5173 -1.9455 0.7135 + 192ILE HD265919 6.014 3.318 15.620 0.8011 0.1044 -2.7619 + 192ILE HD365920 5.984 3.420 15.488 1.5335 1.1006 0.4762 + 192ILE C65921 5.956 3.847 15.464 -0.3283 -0.0725 0.3723 + 192ILE O65922 6.052 3.922 15.449 -0.5013 -0.3795 0.5818 + 193PRO N65923 5.834 3.902 15.470 -0.2918 -0.4802 0.0453 + 193PRO CD65924 5.707 3.821 15.457 0.4832 -0.4475 -0.4714 + 193PRO HD165925 5.681 3.765 15.549 1.2301 0.0108 0.0280 + 193PRO HD265926 5.703 3.760 15.364 -2.2807 -0.1401 -0.6237 + 193PRO CA65927 5.806 4.042 15.458 -0.0463 -0.6834 0.0768 + 193PRO HA65928 5.821 4.081 15.358 -2.4021 -1.9913 -0.8593 + 193PRO CB65929 5.655 4.050 15.503 0.5362 -0.4254 0.2797 + 193PRO HB165930 5.603 4.138 15.460 -0.2282 -0.9652 0.0847 + 193PRO HB265931 5.640 4.050 15.613 0.2614 -1.1518 0.2442 + 193PRO CG65932 5.597 3.918 15.444 0.1250 -0.6325 -0.1460 + 193PRO HG165933 5.505 3.882 15.495 0.4091 -2.6318 -0.9548 + 193PRO HG265934 5.559 3.942 15.342 -0.3160 0.1396 0.1843 + 193PRO C65935 5.888 4.134 15.542 -0.4905 -1.1611 -0.3008 + 193PRO O65936 5.894 4.108 15.665 0.2952 0.0226 0.0578 + 194VAL N65937 5.940 4.249 15.498 0.3740 -0.1960 0.5277 + 194VAL HN65938 5.931 4.280 15.403 0.0711 -0.3637 0.4997 + 194VAL CA65939 5.998 4.346 15.590 0.3804 0.3011 0.1441 + 194VAL HA65940 6.046 4.293 15.671 -0.1596 -1.7118 -0.7996 + 194VAL CB65941 6.109 4.433 15.526 -0.0141 -0.2672 0.5566 + 194VAL HB65942 6.078 4.477 15.429 0.4465 0.7672 0.8715 + 194VAL CG165943 6.153 4.557 15.612 0.7522 0.1900 -0.5564 + 194VAL HG1165944 6.179 4.522 15.714 -0.4787 1.8549 0.3828 + 194VAL HG1265945 6.067 4.627 15.612 0.0140 -0.6622 -2.4599 + 194VAL HG1365946 6.239 4.606 15.560 0.6283 0.0092 -0.9354 + 194VAL CG265947 6.234 4.352 15.507 0.2736 0.1123 -0.1916 + 194VAL HG2165948 6.319 4.422 15.496 -0.6065 1.0995 -0.8968 + 194VAL HG2265949 6.243 4.296 15.412 0.6071 -3.2445 1.6690 + 194VAL HG2365950 6.239 4.289 15.598 -0.8434 0.9809 0.5093 + 194VAL C65951 5.901 4.425 15.669 1.0912 0.0343 -0.0028 + 194VAL O65952 5.786 4.448 15.626 -0.1543 -0.1431 0.3514 + 195LEU N65953 5.934 4.463 15.793 -0.0395 0.3562 -0.1267 + 195LEU HN65954 6.025 4.448 15.830 0.6877 -1.2203 -2.3576 + 195LEU CA65955 5.836 4.535 15.886 -0.5773 -0.4863 -0.8182 + 195LEU HA65956 5.735 4.524 15.848 -2.0191 1.9493 1.8890 + 195LEU CB65957 5.847 4.469 16.023 -0.4947 -0.4064 -0.0054 + 195LEU HB165958 5.789 4.534 16.092 -0.5223 1.1634 -1.4246 + 195LEU HB265959 5.953 4.468 16.057 -0.3885 -0.9189 -0.3417 + 195LEU CG65960 5.801 4.323 16.033 -0.2582 -0.1373 0.0167 + 195LEU HG65961 5.839 4.266 15.945 -1.7479 -3.2085 1.2195 + 195LEU CD165962 5.853 4.255 16.160 -0.5812 -0.3197 -0.2323 + 195LEU HD1165963 5.838 4.147 16.178 0.9901 -0.3216 1.3503 + 195LEU HD1265964 5.805 4.299 16.251 0.8282 -2.0216 1.4173 + 195LEU HD1365965 5.962 4.261 16.179 -0.2423 -2.2619 -1.3123 + 195LEU CD265966 5.649 4.316 16.012 0.4147 -0.3998 0.2566 + 195LEU HD2165967 5.636 4.344 15.905 0.9879 1.8316 0.7341 + 195LEU HD2265968 5.595 4.387 16.078 0.7214 0.4191 -0.3679 + 195LEU HD2365969 5.604 4.214 16.014 0.4184 -0.3953 0.5844 + 195LEU C65970 5.873 4.688 15.891 -0.3831 0.4340 0.3448 + 195LEU O65971 5.985 4.724 15.877 -0.6938 1.0997 0.0206 + 196ALA N65972 5.770 4.771 15.906 -0.1606 0.5370 0.2368 + 196ALA HN65973 5.679 4.733 15.896 0.2746 -1.5563 2.9947 + 196ALA CA65974 5.779 4.913 15.930 0.1367 -0.2457 -1.3288 + 196ALA HA65975 5.867 4.946 15.877 0.7438 0.6619 0.1907 + 196ALA CB65976 5.654 4.979 15.874 -0.7101 0.2249 0.1646 + 196ALA HB165977 5.563 4.927 15.913 0.4518 -0.2516 2.4206 + 196ALA HB265978 5.662 5.000 15.765 -1.4823 4.4221 0.7665 + 196ALA HB365979 5.647 5.086 15.902 0.7306 0.4580 -0.3046 + 196ALA C65980 5.788 4.934 16.088 -0.5127 0.6604 0.6516 + 196ALA O65981 5.695 4.894 16.157 0.4792 0.0458 -0.1322 + 197PRO N65982 5.893 4.994 16.156 0.1879 0.5155 -0.5779 + 197PRO CD65983 6.015 5.047 16.088 -0.3343 0.4364 -0.2491 + 197PRO HD165984 5.989 5.146 16.044 1.4299 -0.0730 -2.6821 + 197PRO HD265985 6.049 4.986 16.001 1.5147 0.8730 0.1346 + 197PRO CA65986 5.933 4.933 16.284 0.4702 0.7381 -0.2663 + 197PRO HA65987 5.890 4.835 16.298 0.6313 0.8600 1.3408 + 197PRO CB65988 6.086 4.919 16.273 0.1656 -0.5120 0.0218 + 197PRO HB165989 6.109 4.834 16.206 0.3386 0.2404 -0.8994 + 197PRO HB265990 6.128 4.910 16.376 -1.2914 -2.3594 0.5073 + 197PRO CG65991 6.124 5.042 16.191 0.5590 -0.4643 0.0542 + 197PRO HG165992 6.124 5.133 16.256 -0.5993 -0.2710 -0.1858 + 197PRO HG265993 6.222 5.022 16.144 0.3198 -0.1973 -0.5763 + 197PRO C65994 5.890 5.008 16.407 -0.0908 0.2910 -0.1475 + 197PRO O65995 5.889 4.942 16.511 -0.6405 0.4754 0.6382 + 198LEU N65996 5.864 5.138 16.402 0.2251 0.6977 -0.4072 + 198LEU HN65997 5.871 5.187 16.315 2.3514 -0.1429 -0.7678 + 198LEU CA65998 5.819 5.213 16.513 0.6998 0.4927 0.0520 + 198LEU HA65999 5.886 5.184 16.592 1.8250 -0.5704 -1.2484 + 198LEU CB66000 5.837 5.363 16.477 -0.4098 -0.7164 -0.5662 + 198LEU HB166001 5.776 5.388 16.388 -1.9398 2.1567 1.1696 + 198LEU HB266002 5.942 5.383 16.448 0.4807 -0.7629 2.2479 + 198LEU CG66003 5.789 5.460 16.590 -0.4889 0.4693 0.9149 + 198LEU HG66004 5.684 5.431 16.611 -0.7186 -0.3049 -1.0925 + 198LEU CD166005 5.887 5.455 16.712 0.7581 0.1831 0.2961 + 198LEU HD1166006 5.994 5.479 16.689 -0.3225 4.4367 -1.3025 + 198LEU HD1266007 5.885 5.353 16.754 -1.4335 -1.2251 -2.8259 + 198LEU HD1366008 5.859 5.527 16.791 -1.6611 -0.3437 -0.0106 + 198LEU CD266009 5.782 5.606 16.544 -0.2374 0.0075 0.7140 + 198LEU HD2166010 5.708 5.607 16.461 2.0333 0.4354 -1.4192 + 198LEU HD2266011 5.886 5.632 16.516 -0.5700 -1.0804 -1.7790 + 198LEU HD2366012 5.739 5.669 16.625 -1.3883 0.2978 -0.0949 + 198LEU C66013 5.677 5.172 16.562 -0.0564 0.2137 -0.0681 + 198LEU O66014 5.666 5.157 16.683 -0.7876 0.3338 -0.6600 + 199PRO N66015 5.570 5.140 16.487 0.0029 0.4044 0.1685 + 199PRO CD66016 5.556 5.179 16.347 -0.0532 0.1975 0.4762 + 199PRO HD166017 5.650 5.160 16.291 0.3643 1.2320 0.8002 + 199PRO HD266018 5.553 5.289 16.335 -0.5318 0.1832 0.4677 + 199PRO CA66019 5.441 5.101 16.544 -0.2678 -0.4227 -0.8422 + 199PRO HA66020 5.427 5.183 16.613 0.0852 0.0827 -1.3538 + 199PRO CB66021 5.342 5.105 16.422 0.7625 0.3681 0.0397 + 199PRO HB166022 5.281 5.197 16.438 0.2062 0.1497 -0.7250 + 199PRO HB266023 5.273 5.018 16.418 -1.1722 1.8082 0.1356 + 199PRO CG66024 5.436 5.103 16.300 -0.3939 -0.5001 0.2156 + 199PRO HG166025 5.458 5.002 16.260 -1.4350 -0.2584 -1.0128 + 199PRO HG266026 5.387 5.149 16.212 -0.5152 2.1966 1.6044 + 199PRO C66027 5.446 4.972 16.622 0.3345 -0.3604 0.3831 + 199PRO O66028 5.378 4.967 16.724 0.3001 0.8778 -0.0220 + 200ILE N66029 5.541 4.879 16.578 0.4385 0.0378 0.0287 + 200ILE HN66030 5.590 4.896 16.493 -1.4906 1.2559 -0.9287 + 200ILE CA66031 5.572 4.758 16.656 -0.1412 0.1628 0.0400 + 200ILE HA66032 5.476 4.717 16.682 -0.5138 0.8631 -0.2094 + 200ILE CB66033 5.658 4.667 16.572 -0.0170 -0.6557 0.0052 + 200ILE HB66034 5.754 4.722 16.558 0.2476 -0.6505 1.6115 + 200ILE CG266035 5.691 4.531 16.645 0.0655 -0.0909 0.9882 + 200ILE HG2166036 5.782 4.496 16.592 -0.7121 -1.3425 0.4159 + 200ILE HG2266037 5.601 4.468 16.630 -0.1076 0.1499 1.0093 + 200ILE HG2366038 5.715 4.538 16.753 0.7177 -2.5362 1.0621 + 200ILE CG166039 5.590 4.630 16.434 -0.4083 0.8153 -0.2554 + 200ILE HG1166040 5.578 4.724 16.376 0.4913 -0.2800 -2.3486 + 200ILE HG1266041 5.491 4.587 16.461 0.4936 0.1107 2.2344 + 200ILE CD66042 5.671 4.534 16.336 0.8345 -0.7285 0.2455 + 200ILE HD166043 5.778 4.556 16.313 0.8024 -0.1178 0.6516 + 200ILE HD266044 5.616 4.540 16.240 0.7315 0.8666 0.3687 + 200ILE HD366045 5.659 4.432 16.377 -0.6948 -1.0841 -0.9867 + 200ILE C66046 5.640 4.789 16.792 0.1157 0.4930 -0.3526 + 200ILE O66047 5.600 4.728 16.889 -0.3723 -0.4331 -0.2662 + 201GLY N66048 5.740 4.877 16.806 0.1103 -0.3191 0.2783 + 201GLY HN66049 5.784 4.925 16.730 -0.9136 -0.8680 -0.6809 + 201GLY CA66050 5.789 4.906 16.943 0.4350 0.1968 0.2365 + 201GLY HA166051 5.859 4.988 16.945 0.0383 0.5975 -1.1062 + 201GLY HA266052 5.830 4.815 16.985 -2.0869 -1.3905 -0.5667 + 201GLY C66053 5.694 4.969 17.034 -0.4449 -0.7708 0.0096 + 201GLY O66054 5.683 4.941 17.154 0.3332 -0.0255 -0.3715 + 202PHE N66055 5.611 5.064 16.979 0.5208 0.2428 -0.6382 + 202PHE HN66056 5.624 5.097 16.885 0.8025 -3.8257 -2.2258 + 202PHE CA66057 5.490 5.111 17.054 0.4738 0.5079 0.3505 + 202PHE HA66058 5.526 5.155 17.146 -0.5526 2.2839 -0.0702 + 202PHE CB66059 5.433 5.241 16.980 -0.0132 0.4749 0.6159 + 202PHE HB166060 5.323 5.255 16.987 -0.0741 0.9774 -0.9898 + 202PHE HB266061 5.461 5.232 16.873 1.3628 -4.0018 1.1149 + 202PHE CG66062 5.503 5.356 17.033 -0.4147 0.3625 -0.6478 + 202PHE CD166063 5.620 5.409 16.973 0.5915 -0.0421 -0.5846 + 202PHE HD166064 5.664 5.354 16.891 -0.5737 -1.8450 -0.0510 + 202PHE CE166065 5.688 5.518 17.036 -0.3465 0.3036 0.4583 + 202PHE HE166066 5.771 5.567 16.986 0.5767 0.3615 1.9905 + 202PHE CZ66067 5.637 5.581 17.152 0.2517 0.2454 -0.0884 + 202PHE HZ66068 5.669 5.677 17.192 -1.1232 -0.0903 1.9717 + 202PHE CD266069 5.451 5.424 17.142 -0.2370 0.0004 0.4042 + 202PHE HD266070 5.359 5.385 17.184 -1.4389 0.9362 -1.2223 + 202PHE CE266071 5.522 5.528 17.212 0.1390 0.4511 -0.4770 + 202PHE HE266072 5.466 5.577 17.291 -0.9742 0.2392 -1.1024 + 202PHE C66073 5.390 5.006 17.090 0.0741 -0.3067 0.2079 + 202PHE O66074 5.327 5.011 17.195 0.6318 -0.1210 0.4508 + 203ALA N66075 5.364 4.906 16.998 0.4328 -0.1981 -0.2956 + 203ALA HN66076 5.401 4.919 16.907 0.5323 1.3514 -0.0625 + 203ALA CA66077 5.278 4.792 17.015 -0.2668 -0.4996 0.1216 + 203ALA HA66078 5.178 4.831 17.027 -0.0026 0.3211 -0.2780 + 203ALA CB66079 5.266 4.700 16.891 0.2662 -0.8808 0.6410 + 203ALA HB166080 5.364 4.653 16.870 0.8271 -0.7935 2.8038 + 203ALA HB266081 5.242 4.770 16.808 1.5592 0.0530 1.0085 + 203ALA HB366082 5.188 4.621 16.894 -1.9554 1.2103 2.1956 + 203ALA C66083 5.318 4.704 17.135 -0.4496 -0.4828 -0.6369 + 203ALA O66084 5.238 4.676 17.219 -0.0617 0.9030 -0.1955 + 204VAL N66085 5.451 4.674 17.147 -0.2230 0.0863 -0.0345 + 204VAL HN66086 5.505 4.687 17.064 -2.8820 -2.2586 -2.3777 + 204VAL CA66087 5.518 4.608 17.261 0.0979 -0.4242 -0.3875 + 204VAL HA66088 5.470 4.513 17.277 0.0201 -0.6455 -1.8153 + 204VAL CB66089 5.659 4.581 17.226 0.0120 0.0318 0.1612 + 204VAL HB66090 5.713 4.667 17.181 -0.0491 -0.9404 -1.9012 + 204VAL CG166091 5.734 4.526 17.346 -0.5266 0.0708 -0.6089 + 204VAL HG1166092 5.833 4.480 17.325 -0.9822 -0.9410 -0.5956 + 204VAL HG1266093 5.679 4.446 17.400 2.8474 -0.3156 2.7433 + 204VAL HG1366094 5.743 4.606 17.423 -1.5462 0.0804 -0.4962 + 204VAL CG266095 5.665 4.478 17.115 0.2415 -0.0030 -0.5851 + 204VAL HG2166096 5.591 4.490 17.034 0.4203 1.8892 -0.4939 + 204VAL HG2266097 5.647 4.375 17.153 -1.1254 0.1717 -0.7217 + 204VAL HG2366098 5.767 4.476 17.070 0.8592 -1.5827 0.7690 + 204VAL C66099 5.507 4.692 17.383 -0.0310 -0.3955 -0.3208 + 204VAL O66100 5.462 4.640 17.484 -0.5921 0.8065 0.3681 + 205PHE N66101 5.530 4.826 17.373 0.3640 -0.2959 0.0220 + 205PHE HN66102 5.559 4.866 17.287 -1.0007 0.7443 0.0091 + 205PHE CA66103 5.498 4.909 17.487 0.6150 -0.9017 -0.2933 + 205PHE HA66104 5.551 4.875 17.575 2.9374 -0.5043 -1.4701 + 205PHE CB66105 5.560 5.048 17.450 0.0624 -0.1166 -0.6053 + 205PHE HB166106 5.503 5.077 17.359 -1.5942 -0.3948 0.3039 + 205PHE HB266107 5.670 5.035 17.444 0.5939 1.2869 3.0616 + 205PHE CG66108 5.535 5.158 17.550 -0.4305 -0.1759 0.2662 + 205PHE CD166109 5.592 5.146 17.677 0.3552 -0.5497 -0.7626 + 205PHE HD166110 5.633 5.050 17.703 1.4961 0.5850 2.0273 + 205PHE CE166111 5.577 5.250 17.775 -0.0201 -0.4014 0.4334 + 205PHE HE166112 5.613 5.236 17.876 0.1293 0.1298 0.4574 + 205PHE CZ66113 5.515 5.369 17.733 -0.1925 0.1439 -0.5122 + 205PHE HZ66114 5.498 5.448 17.804 -0.6869 -0.7071 0.3409 + 205PHE CD266115 5.488 5.280 17.510 0.2907 -0.0476 0.0011 + 205PHE HD266116 5.452 5.287 17.408 1.5303 -0.7710 -0.4989 + 205PHE CE266117 5.470 5.382 17.601 0.2847 0.1214 0.2982 + 205PHE HE266118 5.427 5.478 17.575 0.6741 0.4439 0.8262 + 205PHE C66119 5.348 4.916 17.539 -0.5617 0.5639 0.0177 + 205PHE O66120 5.325 4.887 17.659 0.1315 -0.8034 0.4528 + 206MET N66121 5.248 4.931 17.450 0.4468 -0.7794 -0.6202 + 206MET HN66122 5.267 4.947 17.354 0.7179 0.8972 -0.3076 + 206MET CA66123 5.108 4.915 17.485 0.5490 0.2926 0.1192 + 206MET HA66124 5.107 4.979 17.572 1.5887 0.8550 -0.2663 + 206MET CB66125 5.010 4.952 17.372 0.1961 0.5888 0.2222 + 206MET HB166126 4.907 4.916 17.389 1.0213 -3.1745 -1.8302 + 206MET HB266127 5.035 4.900 17.278 -1.0974 -0.9058 0.6514 + 206MET CG66128 5.006 5.105 17.329 0.6469 0.7880 -0.3360 + 206MET HG166129 4.938 5.113 17.242 -2.5618 1.3031 2.0338 + 206MET HG266130 5.107 5.140 17.298 0.0314 2.1005 -0.8987 + 206MET SD66131 4.938 5.208 17.461 0.2285 0.2042 -0.2364 + 206MET CE66132 5.098 5.280 17.514 0.2750 -0.2869 0.0465 + 206MET HE166133 5.088 5.352 17.598 -2.9897 1.2285 -1.4623 + 206MET HE266134 5.135 5.344 17.430 1.8749 -0.1646 0.8192 + 206MET HE366135 5.184 5.215 17.539 -0.2414 -0.4478 1.4998 + 206MET C66136 5.063 4.779 17.540 -0.2469 -0.2819 -0.4332 + 206MET O66137 4.978 4.768 17.631 0.3584 -0.3135 -0.0078 + 207VAL N66138 5.116 4.664 17.478 -0.1362 -0.1502 0.0256 + 207VAL HN66139 5.174 4.678 17.399 1.1961 0.6617 1.0834 + 207VAL CA66140 5.092 4.530 17.526 -0.1046 -0.1729 -0.4873 + 207VAL HA66141 4.985 4.523 17.525 -0.2450 1.4520 0.4899 + 207VAL CB66142 5.141 4.424 17.425 0.7124 0.1475 0.1453 + 207VAL HB66143 5.247 4.453 17.406 0.8421 -1.5063 -2.0650 + 207VAL CG166144 5.142 4.290 17.497 0.4388 -0.5749 0.0251 + 207VAL HG1166145 5.204 4.281 17.589 -1.0098 -0.1430 1.0897 + 207VAL HG1266146 5.171 4.213 17.423 0.1281 0.1774 -0.8986 + 207VAL HG1366147 5.037 4.266 17.526 -0.0070 0.6949 -0.4812 + 207VAL CG266148 5.052 4.429 17.296 0.2549 1.1243 0.2254 + 207VAL HG2166149 5.054 4.530 17.249 -2.4667 0.4535 -1.5807 + 207VAL HG2266150 4.945 4.405 17.316 -0.0356 -0.4730 -2.7299 + 207VAL HG2366151 5.095 4.355 17.226 -0.8122 0.4100 0.3100 + 207VAL C66152 5.141 4.513 17.672 0.5313 -0.7785 -0.2206 + 207VAL O66153 5.059 4.460 17.754 -0.3144 0.1440 0.1221 + 208HSD N66154 5.266 4.543 17.704 0.4792 0.1987 0.6976 + 208HSD HN66155 5.331 4.560 17.631 0.3605 -0.8208 0.3372 + 208HSD CA66156 5.321 4.540 17.837 0.9147 -0.2739 -0.2337 + 208HSD HA66157 5.318 4.438 17.875 -3.3571 -0.1040 0.3491 + 208HSD CB66158 5.467 4.581 17.833 -0.5575 -0.8726 0.3233 + 208HSD HB166159 5.485 4.611 17.938 -2.0142 -0.3982 0.4627 + 208HSD HB266160 5.471 4.678 17.780 -0.8564 -1.6598 -1.2027 + 208HSD ND166161 5.657 4.416 17.865 -0.0067 0.0181 0.4879 + 208HSD HD166162 5.680 4.439 17.959 -2.7102 -1.6287 1.6710 + 208HSD CG66163 5.555 4.471 17.785 -0.3433 0.1283 0.2180 + 208HSD CE166164 5.721 4.328 17.786 -0.2416 -0.4376 -0.1160 + 208HSD HE166165 5.806 4.277 17.832 -0.0042 0.3092 0.2881 + 208HSD NE266166 5.676 4.320 17.666 0.2165 -0.1908 -0.3458 + 208HSD CD266167 5.563 4.401 17.669 0.3798 -0.4375 0.1201 + 208HSD HD266168 5.504 4.411 17.579 0.8480 -2.2743 -0.4435 + 208HSD C66169 5.232 4.618 17.934 0.4573 0.0157 -0.0590 + 208HSD O66170 5.202 4.568 18.041 -0.1929 0.1277 -0.2560 + 209LEU N66171 5.193 4.737 17.904 -0.0418 0.3054 0.3432 + 209LEU HN66172 5.224 4.773 17.817 1.3095 -2.3440 -0.4010 + 209LEU CA66173 5.110 4.816 17.996 -0.3595 -0.3529 -0.1915 + 209LEU HA66174 5.155 4.815 18.094 -2.6639 1.9110 1.0194 + 209LEU CB66175 5.092 4.968 17.944 -0.4612 -0.3781 0.3122 + 209LEU HB166176 5.022 5.028 18.006 -0.2950 1.9041 -1.5641 + 209LEU HB266177 5.059 4.964 17.838 -0.6639 2.6720 0.1807 + 209LEU CG66178 5.216 5.058 17.944 0.5344 -0.5742 0.6377 + 209LEU HG66179 5.283 5.024 17.862 0.2782 -1.1894 0.6747 + 209LEU CD166180 5.190 5.205 17.910 0.4732 0.6644 0.4099 + 209LEU HD1166181 5.130 5.214 17.817 0.8239 0.2134 0.1332 + 209LEU HD1266182 5.280 5.266 17.888 -0.3395 2.2706 1.3676 + 209LEU HD1366183 5.132 5.263 17.986 0.9675 1.3338 0.2782 + 209LEU CD266184 5.282 5.048 18.083 0.2746 -0.3868 0.3761 + 209LEU HD2166185 5.369 5.116 18.072 0.7942 -0.8640 1.3407 + 209LEU HD2266186 5.318 4.943 18.093 0.7871 -0.2475 0.0048 + 209LEU HD2366187 5.215 5.075 18.167 1.1767 -0.6915 1.2195 + 209LEU C66188 4.973 4.762 18.026 0.2428 0.0196 0.1157 + 209LEU O66189 4.925 4.772 18.139 0.6657 -0.0212 -0.2325 + 210ALA N66190 4.913 4.683 17.933 -0.6933 -0.8851 0.2570 + 210ALA HN66191 4.958 4.672 17.846 0.6483 2.6359 0.3307 + 210ALA CA66192 4.791 4.609 17.948 0.4391 -0.2327 0.2457 + 210ALA HA66193 4.720 4.670 18.002 1.8924 2.7178 -0.9440 + 210ALA CB66194 4.731 4.576 17.808 -0.0770 0.1053 0.0395 + 210ALA HB166195 4.790 4.501 17.752 0.2283 1.4572 -1.5246 + 210ALA HB266196 4.729 4.667 17.745 3.4993 -0.1738 -0.6756 + 210ALA HB366197 4.627 4.540 17.823 0.7812 -2.6324 -0.0310 + 210ALA C66198 4.808 4.476 18.016 0.2143 -0.3684 0.1908 + 210ALA O66199 4.713 4.430 18.078 -0.4994 0.0205 0.3435 + 211THR N66200 4.932 4.417 18.015 -0.3080 -0.1299 -1.1030 + 211THR HN66201 5.011 4.458 17.968 0.3327 -0.8533 -0.6672 + 211THR CA66202 4.953 4.285 18.068 0.1553 0.0486 -0.3232 + 211THR HA66203 4.863 4.231 18.096 -0.8861 2.2991 0.8811 + 211THR CB66204 5.020 4.196 17.960 0.5413 0.6578 -0.2291 + 211THR HB66205 5.055 4.106 18.015 0.5816 1.5599 1.2783 + 211THR OG166206 5.132 4.265 17.905 -0.8144 -0.5776 -0.0707 + 211THR HG166207 5.097 4.328 17.843 -0.2328 -0.3574 -0.1801 + 211THR CG266208 4.914 4.163 17.857 0.0395 -0.3034 0.5369 + 211THR HG2166209 4.954 4.070 17.810 0.1458 -1.2619 2.4343 + 211THR HG2266210 4.891 4.244 17.785 -0.9180 -0.3476 0.7838 + 211THR HG2366211 4.818 4.143 17.908 -1.0342 0.0549 -1.2557 + 211THR C66212 5.038 4.282 18.195 -0.4893 -0.6900 0.2907 + 211THR O66213 5.041 4.188 18.274 -0.0145 -0.0547 0.2920 + 212ILE N66214 5.094 4.396 18.231 0.0250 0.2642 0.0551 + 212ILE HN66215 5.092 4.474 18.169 -0.8275 0.1117 -0.1293 + 212ILE CA66216 5.150 4.414 18.366 0.2271 -0.4461 -0.4083 + 212ILE HA66217 5.222 4.335 18.381 0.5501 0.2101 1.8340 + 212ILE CB66218 5.214 4.547 18.374 -0.0350 0.6148 -0.3101 + 212ILE HB66219 5.164 4.617 18.304 4.2371 3.1077 -1.2706 + 212ILE CG266220 5.224 4.599 18.519 -0.2198 -0.0159 0.8438 + 212ILE HG2166221 5.269 4.700 18.506 -2.9439 1.0499 -1.2052 + 212ILE HG2266222 5.297 4.544 18.582 0.8695 0.3207 -0.1009 + 212ILE HG2366223 5.129 4.617 18.573 -0.0212 1.6918 0.6779 + 212ILE CG166224 5.362 4.519 18.324 0.4539 0.5648 -1.1080 + 212ILE HG1166225 5.358 4.449 18.238 0.0247 0.1833 -0.7817 + 212ILE HG1266226 5.403 4.460 18.408 -1.1776 2.6544 1.3352 + 212ILE CD66227 5.440 4.651 18.302 -0.6049 0.6401 -0.0986 + 212ILE HD166228 5.543 4.618 18.274 -1.1901 -0.4554 -1.0270 + 212ILE HD266229 5.451 4.711 18.395 1.1836 -2.1325 1.6179 + 212ILE HD366230 5.412 4.708 18.211 0.2974 1.3474 0.0452 + 212ILE C66231 5.048 4.385 18.473 0.2261 0.5298 -0.0786 + 212ILE O66232 5.080 4.294 18.553 0.3350 -0.7389 0.2661 + 213PRO N66233 4.935 4.446 18.493 0.1181 0.2821 0.1666 + 213PRO CD66234 4.882 4.553 18.407 0.2773 0.8299 -0.4850 + 213PRO HD166235 4.876 4.532 18.298 -2.0210 0.7378 -0.3935 + 213PRO HD266236 4.926 4.652 18.430 -0.5060 0.9272 0.6410 + 213PRO CA66237 4.851 4.430 18.610 -0.0626 0.1427 -0.2671 + 213PRO HA66238 4.915 4.450 18.694 0.4747 -2.1316 -0.0468 + 213PRO CB66239 4.748 4.541 18.606 0.5965 -0.3410 0.0640 + 213PRO HB166240 4.788 4.639 18.640 -0.3544 1.3134 -3.1664 + 213PRO HB266241 4.646 4.520 18.645 0.0554 1.0959 -0.4869 + 213PRO CG66242 4.734 4.559 18.454 -0.3977 -0.0907 -0.4441 + 213PRO HG166243 4.679 4.478 18.402 -3.5778 2.2549 -1.1037 + 213PRO HG266244 4.694 4.656 18.417 -1.4534 0.5889 2.2028 + 213PRO C66245 4.788 4.295 18.624 -0.1324 0.7903 -0.6245 + 213PRO O66246 4.721 4.267 18.726 0.8320 -0.1078 -0.4315 + 214ILE N66247 4.797 4.207 18.520 0.3163 0.1550 0.3022 + 214ILE HN66248 4.863 4.224 18.447 -0.3824 0.5557 -0.2511 + 214ILE CA66249 4.730 4.080 18.521 0.0866 -0.2558 0.8568 + 214ILE HA66250 4.657 4.078 18.600 -1.4193 1.4861 -0.3841 + 214ILE CB66251 4.634 4.064 18.407 0.4126 -0.1845 -0.2211 + 214ILE HB66252 4.700 4.038 18.322 1.6964 -1.0519 1.0024 + 214ILE CG266253 4.554 3.927 18.440 0.2816 -0.6176 0.4986 + 214ILE HG2166254 4.505 3.929 18.540 -0.2413 -0.1400 0.2391 + 214ILE HG2266255 4.624 3.841 18.434 -0.0237 -0.7629 -1.5141 + 214ILE HG2366256 4.468 3.899 18.376 -1.7887 -0.7720 3.1516 + 214ILE CG166257 4.539 4.178 18.368 -0.3724 -0.0812 -0.8117 + 214ILE HG1166258 4.587 4.278 18.366 -0.3709 -0.0925 -2.0085 + 214ILE HG1266259 4.463 4.188 18.448 1.1433 0.5992 0.6146 + 214ILE CD66260 4.465 4.159 18.238 -0.0721 0.0418 0.5990 + 214ILE HD166261 4.534 4.141 18.153 -0.8849 1.0113 -0.2947 + 214ILE HD266262 4.406 4.247 18.203 1.2703 0.6472 -0.2467 + 214ILE HD366263 4.392 4.076 18.248 -2.4101 2.0193 0.8637 + 214ILE C66264 4.835 3.976 18.536 -0.5891 0.6117 -0.4775 + 214ILE O66265 4.852 3.919 18.645 0.3448 -1.1474 0.2092 + 215THR N66266 4.913 3.941 18.433 -0.2450 0.3158 -0.4036 + 215THR HN66267 4.905 3.984 18.343 1.0834 1.1592 -0.1428 + 215THR CA66268 5.006 3.826 18.448 0.7087 -0.1542 0.3004 + 215THR HA66269 4.977 3.745 18.514 2.1165 -2.4082 -1.6871 + 215THR CB66270 5.016 3.767 18.304 -0.5052 -0.0698 0.1872 + 215THR HB66271 5.111 3.709 18.301 -1.0026 -0.8742 -0.4086 + 215THR OG166272 5.010 3.861 18.196 -0.3970 0.3014 -0.1279 + 215THR HG166273 5.002 3.813 18.113 0.9205 0.6133 -0.4707 + 215THR CG266274 4.901 3.666 18.279 -0.0861 0.8911 -1.0896 + 215THR HG2166275 4.806 3.721 18.297 -1.7066 -2.1506 0.3347 + 215THR HG2266276 4.901 3.581 18.349 -1.5126 2.0733 0.4215 + 215THR HG2366277 4.902 3.629 18.174 0.7249 -0.3951 -0.6467 + 215THR C66278 5.144 3.879 18.478 -0.1918 0.9053 -0.0863 + 215THR O66279 5.233 3.808 18.516 0.2012 -0.4073 -0.6528 + 216GLY N66280 5.173 4.006 18.448 -0.0281 0.3665 -0.0411 + 216GLY HN66281 5.103 4.069 18.414 -0.4129 -0.7259 -1.3272 + 216GLY CA66282 5.305 4.058 18.452 0.9170 -0.5965 -0.3512 + 216GLY HA166283 5.358 4.022 18.539 0.1812 -0.7588 0.0361 + 216GLY HA266284 5.294 4.164 18.470 2.1824 -0.3987 -0.5959 + 216GLY C66285 5.387 4.031 18.329 0.1766 0.0313 0.2536 + 216GLY O66286 5.510 4.061 18.329 1.0747 0.0499 0.0577 + 217THR N66287 5.317 3.996 18.218 -0.3643 -0.1550 -0.4092 + 217THR HN66288 5.219 3.986 18.225 -0.4925 1.1181 -0.2100 + 217THR CA66289 5.360 4.001 18.078 -0.3279 0.4670 -0.5963 + 217THR HA66290 5.272 3.989 18.016 -1.5144 -0.9970 1.2519 + 217THR CB66291 5.426 4.128 18.036 0.0538 -0.0235 0.6272 + 217THR HB66292 5.523 4.146 18.086 0.3168 0.2798 0.0189 + 217THR OG166293 5.342 4.237 18.081 -0.2424 0.4745 -0.0190 + 217THR HG166294 5.268 4.242 18.020 0.5665 -1.3640 -1.2669 + 217THR CG266295 5.439 4.137 17.888 0.0067 0.2508 0.6657 + 217THR HG2166296 5.349 4.098 17.836 0.6365 -1.1713 0.5940 + 217THR HG2266297 5.520 4.074 17.845 -2.1716 -3.1183 1.1138 + 217THR HG2366298 5.462 4.242 17.858 0.1842 0.0142 -0.0447 + 217THR C66299 5.461 3.891 18.038 0.3944 -0.0087 0.6840 + 217THR O66300 5.574 3.892 18.069 -0.1845 0.0670 -0.4072 + 218GLY N66301 5.410 3.797 17.965 -0.0859 0.9102 0.1014 + 218GLY HN66302 5.313 3.781 17.948 -0.1417 -0.0321 1.2420 + 218GLY CA66303 5.488 3.687 17.913 -0.6497 0.6469 0.3819 + 218GLY HA166304 5.427 3.599 17.899 0.4595 -0.3184 1.3989 + 218GLY HA266305 5.586 3.673 17.955 0.0979 1.2258 -1.0756 + 218GLY C66306 5.510 3.739 17.773 -0.1554 -0.3324 0.4921 + 218GLY O66307 5.609 3.814 17.744 -0.1565 -0.1269 0.1394 + 219ILE N66308 5.415 3.703 17.681 -0.5290 -0.2867 0.4383 + 219ILE HN66309 5.345 3.645 17.721 -1.7477 0.4704 -0.5545 + 219ILE CA66310 5.383 3.753 17.546 -0.7605 -0.6421 0.9554 + 219ILE HA66311 5.301 3.689 17.516 -0.6483 -0.6998 0.7706 + 219ILE CB66312 5.339 3.901 17.533 -0.0233 0.2845 0.3484 + 219ILE HB66313 5.302 3.908 17.429 -0.5780 0.0002 0.5234 + 219ILE CG266314 5.210 3.916 17.619 -0.1725 0.5324 0.2059 + 219ILE HG2166315 5.147 3.826 17.603 -0.3315 0.9525 -1.7466 + 219ILE HG2266316 5.147 4.004 17.594 1.6124 2.2351 1.3448 + 219ILE HG2366317 5.237 3.922 17.726 -0.4284 1.9957 0.2087 + 219ILE CG166318 5.441 4.014 17.562 -0.7137 0.1944 0.2185 + 219ILE HG1166319 5.499 3.991 17.653 2.4277 3.4046 -0.7429 + 219ILE HG1266320 5.392 4.112 17.582 0.8259 1.2011 -0.7075 + 219ILE CD66321 5.538 4.048 17.448 0.1382 0.1475 -0.6030 + 219ILE HD166322 5.488 4.013 17.355 -3.1429 1.1465 0.6436 + 219ILE HD266323 5.627 3.988 17.478 -0.8132 0.0152 2.2294 + 219ILE HD366324 5.556 4.157 17.456 -2.0983 0.4473 1.4987 + 219ILE C66325 5.501 3.714 17.452 -0.0889 0.5014 0.3975 + 219ILE O66326 5.476 3.697 17.332 0.0632 -0.1631 0.6935 + 220ASN N66327 5.613 3.675 17.505 -1.0379 -0.0176 -0.2993 + 220ASN HN66328 5.633 3.688 17.601 -0.4731 0.0670 -0.4252 + 220ASN CA66329 5.727 3.619 17.441 -0.2471 0.4243 -0.3013 + 220ASN HA66330 5.714 3.594 17.336 1.4375 -0.3003 -0.3680 + 220ASN CB66331 5.842 3.722 17.431 0.2126 -0.0353 0.0759 + 220ASN HB166332 5.874 3.748 17.534 -1.8753 0.6860 0.5930 + 220ASN HB266333 5.808 3.815 17.379 0.7217 0.4630 0.6271 + 220ASN CG66334 5.970 3.671 17.356 -0.3114 -0.2911 -0.0849 + 220ASN OD166335 6.029 3.572 17.391 -0.2694 0.4016 -0.2106 + 220ASN ND266336 6.024 3.768 17.276 0.4217 -0.1643 0.6261 + 220ASN HD2166337 6.114 3.767 17.232 -0.7070 -0.4602 -1.8201 + 220ASN HD2266338 5.963 3.845 17.256 1.4622 0.6455 0.5097 + 220ASN C66339 5.776 3.496 17.523 -0.0591 -0.4683 0.6525 + 220ASN O66340 5.813 3.514 17.636 -0.3810 0.1761 -0.5545 + 221PRO N66341 5.770 3.372 17.463 -0.8352 -0.7620 0.3291 + 221PRO CD66342 5.668 3.353 17.359 -0.0187 -0.4862 -0.3852 + 221PRO HD166343 5.723 3.376 17.265 -1.1072 -1.6196 -1.3323 + 221PRO HD266344 5.578 3.419 17.364 0.9700 0.8001 2.6480 + 221PRO CA66345 5.799 3.255 17.545 -0.3735 -0.1123 0.0848 + 221PRO HA66346 5.752 3.262 17.641 -1.6319 0.2791 -0.5388 + 221PRO CB66347 5.731 3.145 17.462 -0.6283 -0.2259 -0.0311 + 221PRO HB166348 5.680 3.077 17.533 -0.2638 1.0102 1.4664 + 221PRO HB266349 5.815 3.104 17.403 0.7830 2.7922 -0.3452 + 221PRO CG66350 5.635 3.204 17.358 0.0364 0.2165 0.1930 + 221PRO HG166351 5.633 3.149 17.262 2.8478 -3.8424 2.1278 + 221PRO HG266352 5.533 3.183 17.397 -1.1706 -0.3409 -2.9641 + 221PRO C66353 5.948 3.240 17.570 0.4768 0.2271 -0.3558 + 221PRO O66354 5.987 3.200 17.676 -0.6589 0.1752 -0.2812 + 222ALA N66355 6.038 3.279 17.476 0.2051 0.1037 0.6337 + 222ALA HN66356 5.996 3.323 17.397 -0.7085 -1.0830 0.4342 + 222ALA CA66357 6.185 3.273 17.489 -1.3455 0.0998 -0.1115 + 222ALA HA66358 6.209 3.173 17.521 -1.9439 0.0364 0.1527 + 222ALA CB66359 6.254 3.314 17.361 0.7101 -0.2859 0.8983 + 222ALA HB166360 6.212 3.252 17.279 0.3031 -0.8656 1.5275 + 222ALA HB266361 6.365 3.309 17.365 0.6514 -2.0782 1.3374 + 222ALA HB366362 6.237 3.421 17.337 -1.0076 -0.7709 -0.2166 + 222ALA C66363 6.220 3.364 17.605 0.1764 -0.0324 -0.0193 + 222ALA O66364 6.300 3.326 17.690 -0.3416 -0.6789 0.6142 + 223ARG N66365 6.152 3.477 17.623 -0.1308 0.0550 0.0317 + 223ARG HN66366 6.086 3.506 17.554 0.5459 0.8842 -0.2913 + 223ARG CA66367 6.168 3.562 17.739 0.3799 0.1268 0.4627 + 223ARG HA66368 6.274 3.584 17.744 0.3662 0.3668 -0.1688 + 223ARG CB66369 6.083 3.686 17.719 0.0247 -0.9296 -0.5122 + 223ARG HB166370 5.980 3.664 17.683 -0.7630 3.9773 -2.0973 + 223ARG HB266371 6.137 3.740 17.639 -0.1808 -1.2818 -0.8925 + 223ARG CG66372 6.074 3.797 17.832 -0.7002 -0.1457 1.0087 + 223ARG HG166373 6.040 3.887 17.775 -0.8457 0.8420 2.6041 + 223ARG HG266374 6.177 3.806 17.871 -0.8826 -0.3750 1.5408 + 223ARG CD66375 5.976 3.776 17.948 -0.5194 -0.1637 0.4248 + 223ARG HD166376 5.968 3.675 17.992 3.1577 0.2103 2.2821 + 223ARG HD266377 5.874 3.795 17.907 -0.7336 -1.7856 0.1592 + 223ARG NE66378 6.002 3.874 18.059 -0.5759 0.4222 -0.2841 + 223ARG HE66379 5.956 3.963 18.063 0.5041 0.9587 0.6501 + 223ARG CZ66380 6.088 3.842 18.152 -0.0762 -0.0426 -0.0499 + 223ARG NH166381 6.172 3.740 18.148 0.1324 0.3905 0.6687 + 223ARG HH1166382 6.172 3.677 18.070 1.5902 1.7789 -0.5098 + 223ARG HH1266383 6.216 3.713 18.233 0.2388 -0.4699 0.3518 + 223ARG NH266384 6.096 3.927 18.253 0.3284 0.2638 -0.3982 + 223ARG HH2166385 6.011 3.975 18.274 0.0210 -0.7581 0.7881 + 223ARG HH2266386 6.156 3.887 18.323 -0.9254 0.8426 1.0634 + 223ARG C66387 6.133 3.500 17.874 0.9351 0.4620 0.4132 + 223ARG O66388 6.202 3.511 17.973 0.2205 0.1865 0.0440 + 224SER N66389 6.018 3.420 17.879 -0.1649 -0.3836 0.3424 + 224SER HN66390 5.950 3.418 17.806 -0.7337 2.2862 0.6992 + 224SER CA66391 5.991 3.330 17.985 0.0264 0.4132 -0.0014 + 224SER HA66392 5.983 3.379 18.081 -0.9540 0.1151 0.0809 + 224SER CB66393 5.854 3.256 17.968 0.1433 0.1467 0.0683 + 224SER HB166394 5.836 3.185 18.051 -0.5835 -0.0547 -0.2582 + 224SER HB266395 5.846 3.198 17.874 -1.2374 -2.5611 1.7346 + 224SER OG66396 5.751 3.356 17.952 0.0834 0.5397 0.0825 + 224SER HG166397 5.745 3.408 18.033 -1.0122 0.3904 0.1123 + 224SER C66398 6.097 3.220 18.013 0.7294 -0.6244 0.5821 + 224SER O66399 6.133 3.191 18.126 -0.5804 0.7592 0.1004 + 225PHE N66400 6.142 3.151 17.909 0.1848 0.3896 -0.4483 + 225PHE HN66401 6.115 3.179 17.818 1.2337 1.3264 -0.4966 + 225PHE CA66402 6.232 3.036 17.901 0.6065 0.0632 -0.2712 + 225PHE HA66403 6.194 2.967 17.975 2.6335 -0.1329 0.6481 + 225PHE CB66404 6.241 2.985 17.756 0.1291 -0.6242 -0.4192 + 225PHE HB166405 6.295 3.057 17.691 0.1463 -0.8200 -0.6217 + 225PHE HB266406 6.142 2.964 17.710 0.0861 -2.0215 0.2678 + 225PHE CG66407 6.314 2.849 17.755 1.0219 0.4821 0.5692 + 225PHE CD166408 6.264 2.742 17.826 0.0125 -0.2693 0.1406 + 225PHE HD166409 6.169 2.746 17.877 -0.4352 -0.3998 -0.6684 + 225PHE CE166410 6.338 2.623 17.829 0.7577 0.5147 0.0695 + 225PHE HE166411 6.305 2.538 17.886 2.3636 0.4722 0.9662 + 225PHE CZ66412 6.456 2.618 17.756 0.0127 -0.5354 0.0686 + 225PHE HZ66413 6.510 2.524 17.759 1.5996 0.3488 -0.1177 + 225PHE CD266414 6.423 2.840 17.670 -0.1898 1.0972 0.2035 + 225PHE HD266415 6.453 2.920 17.603 -0.5361 1.3214 0.3145 + 225PHE CE266416 6.506 2.726 17.681 0.1946 0.3907 -0.2000 + 225PHE HE266417 6.596 2.711 17.623 1.2194 -0.6620 1.5381 + 225PHE C66418 6.376 3.064 17.949 -0.1509 -0.9805 0.1309 + 225PHE O66419 6.427 3.005 18.043 0.1529 -0.9413 -0.0672 + 226GLY N66420 6.446 3.170 17.890 -0.5030 -0.2712 0.5321 + 226GLY HN66421 6.406 3.223 17.816 -0.3574 -2.3361 -1.1073 + 226GLY CA66422 6.590 3.202 17.933 0.5420 -0.2984 1.0619 + 226GLY HA166423 6.627 3.276 17.864 -0.6560 -1.1987 -0.5982 + 226GLY HA266424 6.648 3.111 17.925 -0.8246 -1.0699 -0.3757 + 226GLY C66425 6.599 3.247 18.074 0.5827 0.1653 0.0440 + 226GLY O66426 6.689 3.200 18.149 -0.1912 -0.0484 0.2216 + 227ALA N66427 6.510 3.334 18.121 -0.3506 -0.0626 -0.4948 + 227ALA HN66428 6.436 3.362 18.060 -1.3057 -1.2238 0.1217 + 227ALA CA66429 6.504 3.372 18.265 -0.1652 0.0101 0.1171 + 227ALA HA66430 6.604 3.398 18.297 0.5743 -0.3411 -1.8025 + 227ALA CB66431 6.404 3.485 18.276 -0.1604 -0.3003 -0.8391 + 227ALA HB166432 6.415 3.534 18.376 -3.5594 0.3469 -0.6738 + 227ALA HB266433 6.303 3.440 18.266 -0.2250 -0.7864 1.3775 + 227ALA HB366434 6.424 3.566 18.203 1.7793 1.6604 1.6436 + 227ALA C66435 6.479 3.251 18.358 0.3099 -0.6172 -0.3973 + 227ALA O66436 6.534 3.235 18.465 -0.0329 -0.2631 0.0488 + 228ALA N66437 6.390 3.167 18.318 -0.5090 0.0197 0.5689 + 228ALA HN66438 6.340 3.197 18.237 -0.0655 3.2636 1.3479 + 228ALA CA66439 6.367 3.041 18.382 -0.0442 0.0029 0.4257 + 228ALA HA66440 6.339 3.064 18.484 -0.3529 -1.6667 0.7395 + 228ALA CB66441 6.242 2.978 18.316 0.5839 -0.1203 0.2495 + 228ALA HB166442 6.218 2.888 18.377 0.2223 -0.0314 0.2436 + 228ALA HB266443 6.252 2.943 18.211 -0.8764 -1.0180 0.3816 + 228ALA HB366444 6.158 3.051 18.311 1.1123 0.5958 1.3464 + 228ALA C66445 6.481 2.941 18.388 -0.5589 0.1090 0.2627 + 228ALA O66446 6.515 2.886 18.495 0.5926 -0.0589 -0.3301 + 229VAL N66447 6.562 2.932 18.279 -0.1250 0.2665 0.5152 + 229VAL HN66448 6.512 2.962 18.198 0.9592 -1.2953 -0.8182 + 229VAL CA66449 6.688 2.866 18.268 0.8543 0.0871 -0.0329 + 229VAL HA66450 6.689 2.764 18.306 2.1805 0.2230 0.3453 + 229VAL CB66451 6.734 2.855 18.123 -0.6125 -0.7172 0.2326 + 229VAL HB66452 6.734 2.954 18.072 -1.9797 -0.1399 1.2685 + 229VAL CG166453 6.868 2.782 18.106 -0.0007 0.3272 -0.9893 + 229VAL HG1166454 6.855 2.679 18.146 -0.9192 1.1426 0.9484 + 229VAL HG1266455 6.957 2.829 18.153 0.2095 -0.0297 -1.0220 + 229VAL HG1366456 6.902 2.776 18.000 -0.7561 -0.1455 -1.2173 + 229VAL CG266457 6.631 2.769 18.042 0.7503 0.0131 -0.1766 + 229VAL HG2166458 6.523 2.798 18.048 0.9205 0.4076 1.8062 + 229VAL HG2266459 6.630 2.665 18.081 -1.6901 -0.6505 -1.7614 + 229VAL HG2366460 6.666 2.763 17.937 -0.2005 2.3907 -0.6965 + 229VAL C66461 6.801 2.917 18.360 0.4620 -0.9220 0.0438 + 229VAL O66462 6.880 2.839 18.405 -0.0734 -0.8760 0.0433 + 230ILE N66463 6.821 3.047 18.372 -0.2631 0.3028 -0.5349 + 230ILE HN66464 6.753 3.112 18.338 -1.4073 1.2085 3.0625 + 230ILE CA66465 6.936 3.106 18.443 0.1622 0.6725 -0.2059 + 230ILE HA66466 7.021 3.041 18.429 -0.4606 -0.7737 2.1427 + 230ILE CB66467 6.969 3.236 18.377 -0.1588 -0.1418 0.2514 + 230ILE HB66468 6.874 3.295 18.378 -0.6743 -0.9528 1.5035 + 230ILE CG266469 7.077 3.319 18.449 -0.7431 -0.0540 0.3154 + 230ILE HG2166470 7.093 3.405 18.381 -2.5019 0.6835 0.7828 + 230ILE HG2266471 7.173 3.262 18.453 0.6081 1.8497 -2.1034 + 230ILE HG2366472 7.043 3.352 18.549 -1.5357 0.0882 0.0012 + 230ILE CG166473 7.021 3.208 18.237 0.7381 0.3810 -0.7183 + 230ILE HG1166474 7.057 3.301 18.188 2.4458 -1.0841 -2.3699 + 230ILE HG1266475 6.944 3.168 18.168 0.5697 -3.1713 1.2803 + 230ILE CD66476 7.154 3.124 18.227 0.1125 0.3680 -0.8699 + 230ILE HD166477 7.205 3.158 18.134 -0.3229 0.7774 -0.9679 + 230ILE HD266478 7.135 3.015 18.230 0.2272 0.2919 -2.2140 + 230ILE HD366479 7.220 3.137 18.315 0.5929 -0.4842 -1.0936 + 230ILE C66480 6.909 3.114 18.597 -0.3441 -0.1447 0.6550 + 230ILE O66481 7.002 3.119 18.679 0.4852 -0.5907 -0.0008 + 231ILE N66482 6.782 3.124 18.638 0.5688 -0.4508 -0.3763 + 231ILE HN66483 6.703 3.137 18.579 -0.4671 -0.3447 1.0025 + 231ILE CA66484 6.752 3.123 18.783 0.5207 0.3734 -0.3016 + 231ILE HA66485 6.842 3.149 18.836 2.0981 1.6250 -3.3138 + 231ILE CB66486 6.632 3.216 18.817 0.3384 -0.4854 -0.0850 + 231ILE HB66487 6.645 3.315 18.768 1.3107 -0.8894 -0.6689 + 231ILE CG266488 6.501 3.154 18.756 0.1933 0.1911 -0.3040 + 231ILE HG2166489 6.510 3.102 18.658 0.3853 -4.4381 1.9195 + 231ILE HG2266490 6.416 3.225 18.746 -0.6440 -0.9541 -1.7924 + 231ILE HG2366491 6.473 3.071 18.825 -1.9605 0.1441 -1.1476 + 231ILE CG166492 6.617 3.239 18.972 0.0432 0.1962 0.2871 + 231ILE HG1166493 6.609 3.138 19.017 -1.9704 -0.3488 -1.1315 + 231ILE HG1266494 6.515 3.281 18.984 0.4789 1.4164 -0.1256 + 231ILE CD66495 6.725 3.320 19.042 0.1176 -0.8233 0.8343 + 231ILE HD166496 6.718 3.417 18.987 -0.0768 -1.8616 -1.0414 + 231ILE HD266497 6.826 3.277 19.026 -0.0481 -1.1539 0.6783 + 231ILE HD366498 6.701 3.325 19.151 -1.6944 -0.3980 0.4450 + 231ILE C66499 6.720 2.976 18.829 0.1111 0.1711 0.7412 + 231ILE O66500 6.749 2.943 18.944 0.1333 -0.3326 0.0190 + 232ASN N66501 6.663 2.899 18.741 -0.5349 0.7318 1.0675 + 232ASN HN66502 6.652 2.937 18.649 1.1243 -0.1871 0.4525 + 232ASN CA66503 6.630 2.764 18.757 0.9410 0.0556 -1.2367 + 232ASN HA66504 6.561 2.740 18.677 -1.1378 -1.1542 0.7842 + 232ASN CB66505 6.760 2.675 18.738 0.5388 -0.3049 0.3806 + 232ASN HB166506 6.838 2.687 18.817 -0.9650 -1.0110 2.0395 + 232ASN HB266507 6.788 2.702 18.634 -1.7901 -2.2454 -0.8458 + 232ASN CG66508 6.726 2.522 18.726 -0.5417 -0.9441 0.1163 + 232ASN OD166509 6.609 2.485 18.696 -0.3600 0.4130 -0.0008 + 232ASN ND266510 6.824 2.428 18.757 1.4837 -0.1216 -0.3729 + 232ASN HD2166511 6.796 2.332 18.753 0.3758 0.2133 -1.6218 + 232ASN HD2266512 6.911 2.467 18.786 0.0884 3.6267 -0.6268 + 232ASN C66513 6.546 2.726 18.883 -0.2928 -0.8279 0.3483 + 232ASN O66514 6.574 2.633 18.960 0.6689 -0.5357 -0.6250 + 233ASP N66515 6.442 2.809 18.914 -0.4358 0.7206 0.2673 + 233ASP HN66516 6.420 2.877 18.845 1.2628 -0.4856 -1.5718 + 233ASP CA66517 6.374 2.819 19.045 -0.6704 -0.1658 0.3782 + 233ASP HA66518 6.410 2.733 19.100 1.9021 -0.1244 -1.0828 + 233ASP CB66519 6.408 2.955 19.116 -0.1083 0.6967 0.0863 + 233ASP HB166520 6.368 3.043 19.062 0.1011 1.4092 1.0478 + 233ASP HB266521 6.515 2.975 19.142 -0.2670 0.6997 0.7716 + 233ASP CG66522 6.347 2.958 19.256 -0.1699 -0.4879 -0.1958 + 233ASP OD166523 6.340 2.853 19.322 -0.0424 -0.1440 0.0528 + 233ASP OD266524 6.302 3.067 19.311 -0.3280 0.0908 0.9538 + 233ASP C66525 6.224 2.802 19.025 0.6520 -0.0838 -0.0122 + 233ASP O66526 6.178 2.835 18.919 0.5809 -0.1089 -0.9148 + 234LYS N66527 6.151 2.748 19.125 0.2141 0.3536 0.0879 + 234LYS HN66528 6.170 2.724 19.219 -1.0526 0.4672 0.3875 + 234LYS CA66529 6.018 2.681 19.100 -0.3413 -0.0315 -0.2837 + 234LYS HA66530 6.046 2.609 19.024 3.3898 -0.6768 1.4864 + 234LYS CB66531 5.960 2.605 19.224 0.0024 0.1331 -0.5843 + 234LYS HB166532 6.035 2.535 19.267 1.9374 1.3197 -1.8461 + 234LYS HB266533 5.876 2.539 19.194 0.0226 -0.1893 0.0559 + 234LYS CG66534 5.923 2.699 19.343 0.3047 0.0574 -0.3075 + 234LYS HG166535 5.829 2.752 19.314 -0.0382 -0.5885 -0.4123 + 234LYS HG266536 6.006 2.766 19.372 0.3209 0.0955 -0.4412 + 234LYS CD66537 5.883 2.619 19.467 -0.5695 0.2064 0.3554 + 234LYS HD166538 5.836 2.682 19.545 -1.4217 -1.1433 0.9685 + 234LYS HD266539 5.968 2.570 19.519 -0.3243 0.8225 0.5436 + 234LYS CE66540 5.778 2.504 19.448 -0.0451 -0.4104 -0.0477 + 234LYS HE166541 5.764 2.447 19.542 0.3245 -2.4627 -1.1511 + 234LYS HE266542 5.809 2.428 19.372 0.8524 1.0873 -1.2431 + 234LYS NZ66543 5.650 2.557 19.400 -0.0401 -0.4511 0.3687 + 234LYS HZ166544 5.576 2.486 19.418 0.6473 -0.9905 1.2090 + 234LYS HZ266545 5.644 2.576 19.298 -0.7104 2.3738 0.8556 + 234LYS HZ366546 5.623 2.640 19.456 3.1982 0.6507 0.5377 + 234LYS C66547 5.921 2.769 19.024 0.2323 0.7250 -0.0475 + 234LYS O66548 5.870 2.729 18.919 0.1946 0.3904 0.9957 + 235LYS N66549 5.892 2.888 19.074 -0.6630 0.2114 -0.7613 + 235LYS HN66550 5.938 2.932 19.151 -1.3668 1.4710 -1.0230 + 235LYS CA66551 5.780 2.961 19.015 0.4748 -0.4380 1.0743 + 235LYS HA66552 5.689 2.903 19.017 -1.2176 2.0000 0.1973 + 235LYS CB66553 5.756 3.084 19.113 -0.2397 0.2221 -0.1075 + 235LYS HB166554 5.678 3.148 19.068 -1.6767 -0.9830 0.5950 + 235LYS HB266555 5.851 3.141 19.122 -0.8903 1.2323 0.5928 + 235LYS CG66556 5.684 3.046 19.241 -0.0835 0.0600 -0.1547 + 235LYS HG166557 5.674 3.146 19.288 1.2996 0.9381 -1.6088 + 235LYS HG266558 5.744 2.986 19.312 1.1670 1.6670 0.2141 + 235LYS CD66559 5.545 2.975 19.220 0.4138 -0.1762 0.3802 + 235LYS HD166560 5.496 2.964 19.319 1.7918 -1.8729 0.9273 + 235LYS HD266561 5.558 2.872 19.181 -1.4410 0.2695 -1.6112 + 235LYS CE66562 5.453 3.049 19.114 0.6363 -0.2822 0.3902 + 235LYS HE166563 5.492 3.071 19.012 0.3934 -1.4754 0.0201 + 235LYS HE266564 5.432 3.144 19.167 1.4415 -0.3744 0.8953 + 235LYS NZ66565 5.335 2.975 19.084 0.0189 -0.2508 0.0301 + 235LYS HZ166566 5.257 2.994 19.150 0.3379 -3.1126 1.3641 + 235LYS HZ266567 5.341 2.872 19.081 0.3378 -0.2229 -1.9954 + 235LYS HZ366568 5.309 3.004 18.987 0.5851 -2.2642 -0.7700 + 235LYS C66569 5.789 3.002 18.869 0.0098 0.3340 -0.4186 + 235LYS O66570 5.687 3.018 18.799 -0.6665 0.3968 0.2388 + 236ALA N66571 5.912 3.017 18.818 0.8941 0.2164 -0.1130 + 236ALA HN66572 5.986 3.007 18.885 1.6185 -3.0960 -1.2061 + 236ALA CA66573 5.942 3.029 18.677 -0.4864 0.1861 -0.5154 + 236ALA HA66574 5.903 3.122 18.639 -1.0904 0.2311 0.1776 + 236ALA CB66575 6.089 3.031 18.649 0.4786 -0.2735 -0.4440 + 236ALA HB166576 6.134 3.121 18.697 -1.2084 0.0847 0.5412 + 236ALA HB266577 6.100 3.043 18.539 -1.6438 -1.0766 -0.7846 + 236ALA HB366578 6.139 2.938 18.682 -0.9806 -0.7352 0.5237 + 236ALA C66579 5.889 2.911 18.595 0.1868 -0.4237 -0.4519 + 236ALA O66580 5.841 2.937 18.482 -0.9382 0.1833 0.2134 + 237TRP N66581 5.898 2.787 18.646 0.2598 0.3752 -0.0499 + 237TRP HN66582 5.936 2.780 18.737 1.5006 0.6218 -0.5249 + 237TRP CA66583 5.873 2.657 18.587 -0.0405 -0.2206 0.2221 + 237TRP HA66584 5.877 2.677 18.481 -1.2002 0.6465 0.3211 + 237TRP CB66585 5.977 2.558 18.626 0.2962 0.6258 -0.9707 + 237TRP HB166586 5.953 2.465 18.571 1.2643 0.3984 -1.0267 + 237TRP HB266587 5.967 2.536 18.734 -0.2465 -0.4279 -1.2265 + 237TRP CG66588 6.115 2.596 18.584 0.1132 -0.5106 0.3535 + 237TRP CD166589 6.227 2.584 18.659 -0.8728 0.0110 0.9207 + 237TRP HD166590 6.227 2.564 18.765 0.9638 -0.2564 0.9166 + 237TRP NE166591 6.339 2.585 18.573 0.9620 -0.0719 -0.9290 + 237TRP HE166592 6.430 2.569 18.604 0.0222 -0.5925 1.8459 + 237TRP CE266593 6.301 2.610 18.439 0.3889 -0.6506 -1.2490 + 237TRP CD266594 6.162 2.613 18.445 0.5581 0.2063 0.7554 + 237TRP CE366595 6.096 2.635 18.322 0.0583 -0.0477 -0.5219 + 237TRP HE366596 5.990 2.639 18.304 -0.6419 -0.8484 2.7203 + 237TRP CZ366597 6.171 2.631 18.195 0.1939 -0.6793 0.0128 + 237TRP HZ366598 6.132 2.621 18.094 -1.0366 1.1942 0.2675 + 237TRP CZ266599 6.378 2.617 18.327 -0.6746 -0.3225 -0.0507 + 237TRP HZ266600 6.486 2.621 18.328 -0.7101 1.6449 0.3831 + 237TRP CH266601 6.311 2.620 18.204 -0.5800 0.9899 -0.3554 + 237TRP HH266602 6.373 2.624 18.116 1.5728 -2.7878 0.7549 + 237TRP C66603 5.734 2.611 18.617 0.0394 -0.2410 0.4562 + 237TRP O66604 5.655 2.549 18.540 0.3629 0.2922 0.5028 + 238ASP N66605 5.680 2.640 18.741 0.1469 -0.5025 0.3326 + 238ASP HN66606 5.737 2.690 18.806 -0.0316 0.8606 -0.5128 + 238ASP CA66607 5.549 2.601 18.776 0.1382 -0.2826 -0.6890 + 238ASP HA66608 5.554 2.493 18.774 -0.1276 -0.2871 -1.4196 + 238ASP CB66609 5.531 2.647 18.925 0.3481 -0.1013 0.0626 + 238ASP HB166610 5.425 2.643 18.957 0.7395 -1.1594 1.3127 + 238ASP HB266611 5.561 2.752 18.944 1.7813 -0.7594 1.7121 + 238ASP CG66612 5.604 2.564 19.028 0.2161 0.0376 -0.0170 + 238ASP OD166613 5.669 2.468 18.988 -0.0504 -0.5033 0.1822 + 238ASP OD266614 5.590 2.587 19.151 -0.6837 0.1273 -0.1460 + 238ASP C66615 5.439 2.662 18.696 -0.3031 -0.3860 -0.0317 + 238ASP O66616 5.354 2.588 18.656 0.0491 0.1048 -0.0824 + 239ASP N66617 5.444 2.794 18.669 -0.3215 -0.0343 0.4414 + 239ASP HN66618 5.518 2.848 18.709 -1.1046 1.2178 0.2724 + 239ASP CA66619 5.344 2.860 18.584 0.1452 0.3162 -0.2599 + 239ASP HA66620 5.252 2.808 18.607 -0.5890 2.2827 1.6252 + 239ASP CB66621 5.330 3.008 18.635 -0.0803 -0.2328 0.0338 + 239ASP HB166622 5.260 3.065 18.570 0.8851 1.1544 0.1606 + 239ASP HB266623 5.433 3.047 18.651 0.3475 -1.9422 1.8393 + 239ASP CG66624 5.278 3.018 18.778 -0.3333 0.2251 -0.6959 + 239ASP OD166625 5.242 2.916 18.847 -0.7124 -0.0652 0.3458 + 239ASP OD266626 5.285 3.128 18.842 -0.2679 0.0613 -0.2944 + 239ASP C66627 5.381 2.864 18.445 -0.1823 -0.0590 -0.0423 + 239ASP O66628 5.309 2.915 18.361 0.1386 -0.0855 -0.6530 + 240HSD N66629 5.494 2.808 18.406 -0.1100 0.4297 0.5426 + 240HSD HN66630 5.552 2.752 18.464 1.9256 1.2031 -0.6476 + 240HSD CA66631 5.553 2.830 18.270 -0.3218 0.1164 0.0509 + 240HSD HA66632 5.599 2.928 18.267 0.7993 -0.3460 1.3510 + 240HSD CB66633 5.684 2.748 18.260 0.0793 0.5518 -0.3655 + 240HSD HB166634 5.661 2.642 18.237 -1.2974 0.6006 0.7075 + 240HSD HB266635 5.742 2.747 18.355 -1.8074 -2.4752 0.8707 + 240HSD ND166636 5.868 2.896 18.179 -0.2881 -0.1276 -0.2794 + 240HSD HD166637 5.878 2.931 18.272 -1.3328 0.2158 -0.2795 + 240HSD CG66638 5.787 2.786 18.152 0.5095 -0.1192 -0.0448 + 240HSD CE166639 5.946 2.904 18.073 -0.0686 -0.1440 0.0044 + 240HSD HE166640 6.025 2.980 18.070 -0.4230 0.2152 -0.4797 + 240HSD NE266641 5.926 2.809 17.981 0.4253 0.0182 -0.2254 + 240HSD CD266642 5.834 2.728 18.041 -0.0770 0.0608 -0.2271 + 240HSD HD266643 5.814 2.628 18.005 0.8108 0.1822 -1.0896 + 240HSD C66644 5.471 2.794 18.146 -0.3976 -0.8788 -0.4416 + 240HSD O66645 5.498 2.851 18.043 0.2689 -0.3466 0.2757 + 241TRP N66646 5.381 2.694 18.160 0.3010 -0.1176 -0.1966 + 241TRP HN66647 5.377 2.650 18.249 -0.0731 0.2792 -0.0128 + 241TRP CA66648 5.300 2.645 18.049 0.3112 -0.3210 -0.1058 + 241TRP HA66649 5.368 2.613 17.971 0.2345 -0.9409 0.0759 + 241TRP CB66650 5.215 2.529 18.101 -0.3498 0.0059 0.3660 + 241TRP HB166651 5.281 2.443 18.123 0.1282 0.2696 -0.0414 + 241TRP HB266652 5.156 2.499 18.012 2.8056 1.4009 -2.3610 + 241TRP CG66653 5.118 2.555 18.222 -0.4116 -0.6376 0.1764 + 241TRP CD166654 5.147 2.556 18.358 0.5870 -0.7353 0.1508 + 241TRP HD166655 5.246 2.552 18.400 1.3344 0.4486 -1.3842 + 241TRP NE166656 5.031 2.565 18.431 -0.2897 -0.2076 -0.7073 + 241TRP HE166657 5.020 2.544 18.526 -3.1547 -0.0288 -0.9335 + 241TRP CE266658 4.929 2.578 18.348 0.0400 -0.3316 0.9839 + 241TRP CD266659 4.978 2.577 18.217 0.0389 0.1992 -0.5999 + 241TRP CE366660 4.884 2.597 18.120 -0.5280 -0.4981 0.1617 + 241TRP HE366661 4.928 2.612 18.022 2.0240 0.7956 1.4242 + 241TRP CZ366662 4.751 2.599 18.141 0.2617 -0.1656 -0.4146 + 241TRP HZ366663 4.687 2.609 18.055 -1.2737 -1.4599 0.5222 + 241TRP CZ266664 4.798 2.587 18.381 0.0593 0.1135 0.2355 + 241TRP HZ266665 4.771 2.592 18.485 -2.4962 -1.6474 -0.2687 + 241TRP CH266666 4.706 2.594 18.279 0.5316 -0.2676 0.5790 + 241TRP HH266667 4.599 2.608 18.286 0.5280 0.0794 -0.0528 + 241TRP C66668 5.213 2.752 17.984 0.5918 -0.7483 -0.4343 + 241TRP O66669 5.212 2.772 17.863 -0.5519 -0.3563 0.4488 + 242ILE N66670 5.153 2.840 18.070 -0.3959 0.1444 0.3034 + 242ILE HN66671 5.152 2.808 18.164 -0.6641 0.8497 0.5432 + 242ILE CA66672 5.072 2.971 18.041 1.0275 0.2530 0.8117 + 242ILE HA66673 4.972 2.946 18.009 1.4122 -0.1296 -0.1263 + 242ILE CB66674 5.061 3.058 18.170 -0.9638 -0.0487 0.0367 + 242ILE HB66675 5.159 3.070 18.222 -1.9392 3.5363 1.3957 + 242ILE CG266676 5.006 3.195 18.141 0.8665 0.5994 0.1190 + 242ILE HG2166677 5.011 3.264 18.228 -0.1397 -2.6274 3.0013 + 242ILE HG2266678 4.907 3.195 18.089 0.6915 -1.9894 0.2959 + 242ILE HG2366679 5.070 3.243 18.065 2.8564 -0.7022 0.8832 + 242ILE CG166680 4.972 2.982 18.275 -0.8486 -0.2191 0.4710 + 242ILE HG1166681 5.007 2.878 18.290 0.2566 0.4549 3.2144 + 242ILE HG1266682 4.871 2.967 18.231 0.3090 0.9416 -2.8891 + 242ILE CD66683 4.949 3.043 18.417 0.4414 -0.2999 -0.1160 + 242ILE HD166684 5.045 3.070 18.466 0.0229 -1.9342 1.7640 + 242ILE HD266685 4.904 2.959 18.475 -2.9326 -0.2506 -2.4029 + 242ILE HD366686 4.880 3.129 18.430 1.4137 0.1194 3.4918 + 242ILE C66687 5.141 3.049 17.937 -0.2553 -0.2295 -0.1994 + 242ILE O66688 5.083 3.102 17.846 0.0269 -0.5149 0.1648 + 243PHE N66689 5.276 3.059 17.950 -0.3809 0.8878 -0.2936 + 243PHE HN66690 5.316 2.995 18.016 -0.1336 -0.1161 -1.3732 + 243PHE CA66691 5.362 3.141 17.868 0.2973 0.0602 -0.4052 + 243PHE HA66692 5.320 3.240 17.859 -2.6084 -1.0162 0.2592 + 243PHE CB66693 5.498 3.170 17.930 0.3790 0.1855 -0.5966 + 243PHE HB166694 5.536 3.257 17.871 2.0619 -0.9333 -1.2193 + 243PHE HB266695 5.570 3.086 17.924 0.4612 0.1810 0.2980 + 243PHE CG66696 5.495 3.213 18.082 -0.0269 -0.1597 -0.4009 + 243PHE CD166697 5.394 3.303 18.118 -0.0423 -0.0326 0.0933 + 243PHE HD166698 5.335 3.345 18.038 -0.2278 0.7330 0.6293 + 243PHE CE166699 5.375 3.343 18.249 -0.0430 -0.1039 0.1842 + 243PHE HE166700 5.288 3.397 18.284 0.9494 1.7470 -0.0552 + 243PHE CZ66701 5.460 3.293 18.350 -0.5852 -0.3271 0.3685 + 243PHE HZ66702 5.447 3.314 18.456 1.4039 -2.9407 1.2413 + 243PHE CD266703 5.576 3.166 18.184 0.2106 0.1368 -0.1000 + 243PHE HD266704 5.665 3.108 18.168 1.4576 0.8610 3.3508 + 243PHE CE266705 5.566 3.210 18.316 0.9958 0.0036 0.0625 + 243PHE HE266706 5.626 3.175 18.399 -1.5887 -1.0323 1.6222 + 243PHE C66707 5.386 3.081 17.729 0.1591 -0.1205 -0.2947 + 243PHE O66708 5.441 3.153 17.651 -0.5156 -0.0736 -0.2343 + 244TRP N66709 5.350 2.959 17.701 -0.1336 0.1020 -0.0788 + 244TRP HN66710 5.319 2.901 17.776 -0.6829 0.9857 0.3921 + 244TRP CA66711 5.334 2.905 17.569 -0.6066 -0.0074 0.2258 + 244TRP HA66712 5.374 2.972 17.494 -2.4664 -0.9855 -1.7511 + 244TRP CB66713 5.406 2.774 17.562 0.8993 -0.0640 0.6353 + 244TRP HB166714 5.396 2.724 17.463 0.3765 -1.1425 1.2113 + 244TRP HB266715 5.365 2.702 17.636 0.1821 0.1406 0.4455 + 244TRP CG66716 5.550 2.790 17.593 0.0950 0.1877 -0.3879 + 244TRP CD166717 5.608 2.802 17.715 -0.5641 0.1431 -0.2975 + 244TRP HD166718 5.553 2.787 17.807 0.8273 1.0984 0.7366 + 244TRP NE166719 5.745 2.808 17.708 0.6851 -0.3394 0.3809 + 244TRP HE166720 5.804 2.822 17.785 1.7638 1.9830 -0.7656 + 244TRP CE266721 5.784 2.802 17.583 0.4866 0.1402 -0.5556 + 244TRP CD266722 5.662 2.787 17.505 0.1929 0.0300 -0.0424 + 244TRP CE366723 5.672 2.780 17.365 0.4512 -0.2110 -0.8473 + 244TRP HE366724 5.588 2.764 17.300 -0.1864 0.7439 -0.2876 + 244TRP CZ366725 5.799 2.798 17.311 -0.1329 0.0011 0.0830 + 244TRP HZ366726 5.810 2.805 17.204 -0.4984 -0.0538 0.0418 + 244TRP CZ266727 5.907 2.798 17.522 0.1467 -0.4476 -0.0411 + 244TRP HZ266728 5.991 2.798 17.590 0.1603 -0.0040 -0.0539 + 244TRP CH266729 5.915 2.806 17.383 -0.0004 0.2056 -1.0136 + 244TRP HH266730 6.013 2.818 17.340 0.5384 1.9003 0.5567 + 244TRP C66731 5.192 2.886 17.528 1.1255 0.5535 0.4126 + 244TRP O66732 5.155 2.934 17.419 0.4638 -0.1645 -0.2480 + 245VAL N66733 5.097 2.839 17.615 -0.1593 -0.5981 -0.4171 + 245VAL HN66734 5.112 2.811 17.710 2.4948 0.8462 -0.3101 + 245VAL CA66735 4.960 2.816 17.569 -0.3996 -0.3200 -0.3666 + 245VAL HA66736 4.972 2.773 17.471 1.9581 0.0453 -0.2967 + 245VAL CB66737 4.886 2.722 17.665 0.0851 0.1373 -0.1719 + 245VAL HB66738 4.952 2.637 17.691 2.7843 2.1781 0.0898 + 245VAL CG166739 4.835 2.799 17.792 -0.2767 -0.2620 0.0773 + 245VAL HG1166740 4.762 2.740 17.851 -0.1646 1.7823 2.4078 + 245VAL HG1266741 4.776 2.891 17.768 -0.8994 -0.3734 1.1041 + 245VAL HG1366742 4.919 2.810 17.863 -1.0373 1.3196 0.7976 + 245VAL CG266743 4.761 2.677 17.597 -0.0143 -0.2383 0.0810 + 245VAL HG2166744 4.775 2.635 17.495 -0.1314 0.2090 -0.1215 + 245VAL HG2266745 4.688 2.760 17.593 0.4174 0.1114 -1.0858 + 245VAL HG2366746 4.709 2.599 17.658 -1.1930 -0.3688 -1.0421 + 245VAL C66747 4.885 2.940 17.528 0.5110 -0.0689 -0.4862 + 245VAL O66748 4.810 2.945 17.429 0.0544 -0.2796 -0.3742 + 246GLY N66749 4.904 3.048 17.604 -0.0362 -0.9201 0.2587 + 246GLY HN66750 4.982 3.039 17.665 -0.3658 -0.4253 0.7635 + 246GLY CA66751 4.836 3.183 17.589 0.1954 -0.4533 -0.1709 + 246GLY HA166752 4.863 3.234 17.681 0.3614 1.3386 -1.1632 + 246GLY HA266753 4.730 3.163 17.583 -0.0490 0.2150 1.3411 + 246GLY C66754 4.881 3.270 17.478 0.1499 0.8703 0.6843 + 246GLY O66755 4.798 3.305 17.400 -0.9882 0.0014 -0.1520 + 247PRO N66756 5.012 3.305 17.456 -0.1083 -0.4671 0.1368 + 247PRO CD66757 5.117 3.280 17.559 0.5806 -0.0856 0.0259 + 247PRO HD166758 5.159 3.177 17.556 0.1639 -0.2653 0.2863 + 247PRO HD266759 5.079 3.298 17.662 1.8887 3.5600 0.0116 + 247PRO CA66760 5.072 3.358 17.333 -0.5258 -0.1041 0.6164 + 247PRO HA66761 5.033 3.458 17.315 -0.1428 0.0891 0.8428 + 247PRO CB66762 5.223 3.365 17.369 -0.0956 -0.3877 0.4359 + 247PRO HB166763 5.261 3.453 17.313 -1.2557 0.1180 0.4268 + 247PRO HB266764 5.265 3.265 17.344 -1.4764 -1.0379 0.6136 + 247PRO CG66765 5.225 3.381 17.523 -0.1006 0.0540 0.0174 + 247PRO HG166766 5.321 3.349 17.570 0.0082 -1.1708 -0.9795 + 247PRO HG266767 5.202 3.481 17.565 0.2274 0.0931 0.1074 + 247PRO C66768 5.039 3.283 17.203 -0.1277 -0.7688 0.4481 + 247PRO O66769 5.012 3.350 17.100 0.0344 -0.2994 0.1724 + 248PHE N66770 5.049 3.146 17.198 0.5123 -0.4064 -0.6172 + 248PHE HN66771 5.080 3.090 17.275 2.4978 -1.6286 -2.2242 + 248PHE CA66772 5.027 3.079 17.076 0.6972 -0.3035 0.1557 + 248PHE HA66773 5.073 3.132 16.993 -1.4447 -0.2442 -1.0806 + 248PHE CB66774 5.074 2.928 17.076 0.3809 -0.5916 0.3454 + 248PHE HB166775 5.045 2.874 16.983 -3.0341 1.8674 -0.2048 + 248PHE HB266776 5.025 2.870 17.157 -0.0740 -2.1479 -0.9874 + 248PHE CG66777 5.222 2.922 17.081 0.6897 0.0124 0.0291 + 248PHE CD166778 5.307 3.028 17.062 -0.4435 -0.8387 0.0122 + 248PHE HD166779 5.275 3.131 17.074 0.4604 -0.4466 -0.8161 + 248PHE CE166780 5.445 3.013 17.050 -0.2827 -0.1147 0.0393 + 248PHE HE166781 5.502 3.104 17.046 -2.1601 1.1833 1.0069 + 248PHE CZ66782 5.499 2.882 17.023 0.2511 -0.7211 -0.7587 + 248PHE HZ66783 5.605 2.876 17.006 0.0738 1.1882 -3.0810 + 248PHE CD266784 5.278 2.797 17.069 -0.4214 -0.7094 -0.2926 + 248PHE HD266785 5.222 2.704 17.064 -1.4835 -0.1045 0.1183 + 248PHE CE266786 5.413 2.776 17.034 -0.8169 0.4076 0.5402 + 248PHE HE266787 5.472 2.685 17.030 1.3358 1.6877 1.1649 + 248PHE C66788 4.873 3.087 17.036 0.6197 -0.7151 0.0407 + 248PHE O66789 4.832 3.098 16.922 -0.4434 -0.2267 0.3933 + 249VAL N66790 4.773 3.081 17.136 -0.5142 0.3892 -0.1345 + 249VAL HN66791 4.803 3.050 17.225 3.2593 0.0334 -1.3545 + 249VAL CA66792 4.631 3.102 17.106 0.1138 -0.3006 -0.1086 + 249VAL HA66793 4.606 3.045 17.018 -0.0879 1.2163 -1.0756 + 249VAL CB66794 4.531 3.059 17.217 -0.3181 0.7183 0.6010 + 249VAL HB66795 4.560 3.099 17.317 -1.0662 2.4287 0.1603 + 249VAL CG166796 4.379 3.085 17.187 -0.3337 -0.0449 -0.5114 + 249VAL HG1166797 4.313 3.055 17.271 -1.2736 -0.3682 -1.3499 + 249VAL HG1266798 4.353 3.034 17.092 1.4486 0.1453 -1.1465 + 249VAL HG1366799 4.362 3.195 17.180 -0.2488 0.1789 1.9462 + 249VAL CG266800 4.543 2.908 17.231 0.5498 -0.5917 -0.4699 + 249VAL HG2166801 4.513 2.849 17.142 0.0636 -0.2485 -0.5364 + 249VAL HG2266802 4.469 2.892 17.312 -0.0923 2.0878 -0.4174 + 249VAL HG2366803 4.634 2.873 17.284 0.9214 -0.1583 -0.8130 + 249VAL C66804 4.607 3.250 17.069 -0.2989 -0.2505 -0.1714 + 249VAL O66805 4.524 3.290 16.991 -0.0589 0.1535 -0.4617 + 250GLY N66806 4.680 3.340 17.136 -0.4831 0.3124 0.4597 + 250GLY HN66807 4.735 3.313 17.215 -1.5512 0.0010 1.1118 + 250GLY CA66808 4.685 3.484 17.102 1.0440 -0.4948 0.2535 + 250GLY HA166809 4.754 3.534 17.168 -0.5990 2.1122 0.1201 + 250GLY HA266810 4.586 3.526 17.104 0.9415 -0.6424 -0.8199 + 250GLY C66811 4.725 3.513 16.965 -0.3077 0.0851 0.5889 + 250GLY O66812 4.652 3.583 16.892 -0.5880 0.3064 -0.1535 + 251ALA N66813 4.835 3.458 16.917 0.1250 0.1176 1.0285 + 251ALA HN66814 4.890 3.411 16.986 0.1009 0.4059 1.2471 + 251ALA CA66815 4.885 3.455 16.781 -0.0701 0.1503 0.0324 + 251ALA HA66816 4.908 3.557 16.757 1.1791 -0.2232 -0.4246 + 251ALA CB66817 5.017 3.371 16.787 0.8494 0.3403 -0.3687 + 251ALA HB166818 4.986 3.267 16.811 0.8457 0.0617 -1.5136 + 251ALA HB266819 5.074 3.410 16.873 0.5317 -0.6385 0.3061 + 251ALA HB366820 5.078 3.387 16.696 1.3554 1.9674 0.2370 + 251ALA C66821 4.791 3.393 16.684 -0.4577 -0.8906 -0.6374 + 251ALA O66822 4.760 3.452 16.583 -0.0150 -0.0188 -0.2248 + 252LEU N66823 4.731 3.283 16.724 0.6810 0.0292 -0.0195 + 252LEU HN66824 4.755 3.243 16.812 -1.9060 -0.7863 0.4000 + 252LEU CA66825 4.628 3.220 16.646 0.2549 -0.0101 0.3800 + 252LEU HA66826 4.668 3.193 16.550 -2.8999 1.1846 -1.4479 + 252LEU CB66827 4.574 3.092 16.713 0.4786 -0.6572 -0.3653 + 252LEU HB166828 4.527 3.130 16.806 -0.5038 -1.1496 -0.6449 + 252LEU HB266829 4.665 3.033 16.735 1.0476 0.7691 1.2450 + 252LEU CG66830 4.468 3.006 16.643 0.0377 -0.3869 -0.6331 + 252LEU HG66831 4.387 3.071 16.605 0.4603 1.1752 1.0067 + 252LEU CD166832 4.529 2.938 16.514 0.4434 -0.4674 -1.2626 + 252LEU HD1166833 4.573 3.014 16.447 1.2427 0.2258 -0.0066 + 252LEU HD1266834 4.471 2.857 16.465 1.1155 -1.4305 -0.5187 + 252LEU HD1366835 4.625 2.892 16.547 0.5634 -0.2213 -1.2673 + 252LEU CD266836 4.407 2.899 16.737 0.2535 0.3539 -0.1631 + 252LEU HD2166837 4.345 2.832 16.674 0.1746 1.0363 -0.8182 + 252LEU HD2266838 4.335 2.950 16.805 0.9537 0.7709 0.2798 + 252LEU HD2366839 4.477 2.845 16.805 -0.9453 0.1565 0.9351 + 252LEU C66840 4.502 3.306 16.613 0.1539 -0.1975 0.0523 + 252LEU O66841 4.462 3.312 16.500 0.2641 0.0986 -0.0001 + 253ALA N66842 4.441 3.371 16.714 0.3937 -0.4705 0.2159 + 253ALA HN66843 4.474 3.359 16.808 -1.1912 1.3581 1.0787 + 253ALA CA66844 4.321 3.453 16.708 0.3674 0.1764 -0.0896 + 253ALA HA66845 4.250 3.391 16.655 -1.3346 2.6757 -0.9048 + 253ALA CB66846 4.297 3.497 16.857 0.6984 0.1402 -0.0489 + 253ALA HB166847 4.387 3.549 16.896 0.1530 0.7847 0.3810 + 253ALA HB266848 4.284 3.407 16.920 0.1193 0.1388 -0.1668 + 253ALA HB366849 4.199 3.549 16.846 -0.6420 -2.5262 -1.8134 + 253ALA C66850 4.352 3.574 16.614 0.2938 -0.4182 -0.8704 + 253ALA O66851 4.260 3.619 16.540 -0.1702 -0.7637 -0.4020 + 254ALA N66852 4.470 3.635 16.637 -0.2172 -0.5932 -0.0865 + 254ALA HN66853 4.533 3.605 16.708 0.5130 -0.8267 -0.8142 + 254ALA CA66854 4.518 3.741 16.557 0.0498 -0.8296 -0.3480 + 254ALA HA66855 4.453 3.827 16.568 0.9687 -0.1734 0.1502 + 254ALA CB66856 4.654 3.784 16.619 0.8889 -0.1778 0.2166 + 254ALA HB166857 4.712 3.859 16.561 1.7535 0.3968 1.7631 + 254ALA HB266858 4.718 3.698 16.648 0.7869 -0.9536 -1.6787 + 254ALA HB366859 4.631 3.824 16.720 0.9338 1.0889 -0.2541 + 254ALA C66860 4.534 3.703 16.412 -0.2803 -0.6332 0.6804 + 254ALA O66861 4.499 3.774 16.323 -0.5862 -0.4088 -0.3370 + 255ALA N66862 4.595 3.580 16.392 0.2928 -0.1779 0.0368 + 255ALA HN66863 4.625 3.526 16.470 -0.5398 -3.0952 -1.4847 + 255ALA CA66864 4.620 3.524 16.262 0.1507 0.1204 0.0462 + 255ALA HA66865 4.662 3.601 16.199 -1.7023 -1.2655 -3.1035 + 255ALA CB66866 4.717 3.395 16.268 1.0057 -0.1078 -0.0751 + 255ALA HB166867 4.655 3.307 16.296 0.2171 0.1159 -1.0723 + 255ALA HB266868 4.798 3.416 16.341 -1.4191 2.8817 1.9768 + 255ALA HB366869 4.754 3.382 16.164 -0.5708 -2.6885 -0.4094 + 255ALA C66870 4.487 3.493 16.198 0.0672 0.5216 0.5475 + 255ALA O66871 4.465 3.523 16.082 -0.1233 0.2446 0.1516 + 256ALA N66872 4.390 3.424 16.268 -0.5075 -0.0826 0.1202 + 256ALA HN66873 4.402 3.390 16.361 0.6714 0.7741 0.2951 + 256ALA CA66874 4.256 3.395 16.207 0.2687 -0.8444 -0.1139 + 256ALA HA66875 4.265 3.353 16.108 -0.2152 1.0527 -1.0040 + 256ALA CB66876 4.187 3.305 16.301 0.4356 0.4862 0.3032 + 256ALA HB166877 4.261 3.228 16.331 1.0205 0.8779 -0.1036 + 256ALA HB266878 4.099 3.254 16.255 0.5511 0.5941 -0.0331 + 256ALA HB366879 4.152 3.356 16.393 -1.6874 -0.5013 0.1115 + 256ALA C66880 4.170 3.514 16.171 -0.1550 0.1940 -0.0677 + 256ALA O66881 4.124 3.525 16.056 0.1868 -0.6793 -0.5573 + 257TYR N66882 4.155 3.617 16.261 0.7681 0.0479 0.1365 + 257TYR HN66883 4.195 3.611 16.353 -1.4702 -3.0359 1.0602 + 257TYR CA66884 4.099 3.754 16.228 -0.4875 0.9525 0.1996 + 257TYR HA66885 3.994 3.738 16.212 -0.3767 0.1618 0.2181 + 257TYR CB66886 4.127 3.839 16.358 -0.7899 0.4233 0.0648 + 257TYR HB166887 4.233 3.837 16.392 -1.2464 0.9106 1.6438 + 257TYR HB266888 4.065 3.785 16.433 -0.1917 -0.2894 0.0599 + 257TYR CG66889 4.081 3.975 16.347 0.3985 -0.2941 -0.0975 + 257TYR CD166890 3.950 4.014 16.312 -0.3551 -0.3833 -0.3552 + 257TYR HD166891 3.878 3.941 16.279 -2.1819 0.0839 2.2621 + 257TYR CE166892 3.906 4.149 16.330 0.1719 0.0875 0.1387 + 257TYR HE166893 3.809 4.194 16.316 0.8858 1.5288 -0.3929 + 257TYR CZ66894 4.000 4.241 16.380 -0.1005 -0.6948 0.1022 + 257TYR OH66895 3.956 4.370 16.397 0.6056 0.3578 -0.1985 + 257TYR HH66896 4.036 4.421 16.407 0.8230 0.2157 -1.1651 + 257TYR CD266897 4.170 4.074 16.389 -0.1898 -0.0345 0.3041 + 257TYR HD266898 4.271 4.041 16.404 -0.2792 -1.7073 -2.1763 + 257TYR CE266899 4.132 4.207 16.409 -0.4695 0.2041 0.3489 + 257TYR HE266900 4.204 4.281 16.440 0.4766 -0.1487 -0.9151 + 257TYR C66901 4.147 3.821 16.104 -0.3076 -0.2530 -0.6867 + 257TYR O66902 4.072 3.843 16.012 -0.6821 -0.1129 -0.2389 + 258HSD N66903 4.284 3.845 16.097 -0.0796 0.5516 0.2304 + 258HSD HN66904 4.340 3.821 16.176 1.1977 1.2213 -0.4629 + 258HSD CA66905 4.353 3.924 15.999 0.1633 1.4243 -0.2791 + 258HSD HA66906 4.295 4.014 15.994 -2.0848 0.0253 -0.8962 + 258HSD CB66907 4.503 3.936 16.029 0.0430 -0.5591 0.6026 + 258HSD HB166908 4.555 3.838 16.022 0.7237 -0.3588 2.3695 + 258HSD HB266909 4.524 3.979 16.129 -0.0892 1.5166 -0.2090 + 258HSD ND166910 4.637 4.009 15.827 -0.4119 -0.0123 -0.0710 + 258HSD HD166911 4.668 3.921 15.793 0.9774 0.8324 -1.0655 + 258HSD CG66912 4.567 4.043 15.945 -0.1189 0.2495 0.1250 + 258HSD CE166913 4.716 4.118 15.801 0.3220 0.0787 -0.5212 + 258HSD HE166914 4.781 4.128 15.714 0.9796 1.1232 0.0743 + 258HSD NE266915 4.690 4.217 15.888 0.4946 -0.3007 -0.3854 + 258HSD CD266916 4.596 4.169 15.977 0.0410 -0.7335 0.1051 + 258HSD HD266917 4.556 4.224 16.061 -0.7260 -1.2487 0.0970 + 258HSD C66918 4.343 3.852 15.866 -0.4428 -0.0452 -0.2570 + 258HSD O66919 4.304 3.920 15.775 0.5254 0.1994 0.2182 + 259GLN N66920 4.380 3.719 15.858 0.1971 0.0899 -0.1267 + 259GLN HN66921 4.420 3.665 15.931 1.0509 1.8023 0.7345 + 259GLN CA66922 4.381 3.658 15.732 0.4637 0.2375 0.2675 + 259GLN HA66923 4.432 3.725 15.665 -1.7651 2.2255 0.4460 + 259GLN CB66924 4.465 3.523 15.747 0.5137 -0.2813 -0.4333 + 259GLN HB166925 4.454 3.466 15.652 0.6916 0.4755 -0.9238 + 259GLN HB266926 4.413 3.459 15.821 -3.1165 2.9062 0.0982 + 259GLN CG66927 4.616 3.532 15.779 0.2473 0.2002 -0.1348 + 259GLN HG166928 4.663 3.432 15.768 1.2302 0.6941 -0.6011 + 259GLN HG266929 4.622 3.572 15.882 -0.7308 -1.6178 0.6672 + 259GLN CD66930 4.691 3.633 15.695 0.3450 0.6366 0.0065 + 259GLN OE166931 4.713 3.749 15.726 -0.1362 -0.1082 -0.0539 + 259GLN NE266932 4.749 3.580 15.581 0.2021 0.4025 0.4654 + 259GLN HE2166933 4.788 3.647 15.518 1.0907 -1.4599 -1.0669 + 259GLN HE2266934 4.718 3.492 15.545 0.9948 -0.3117 1.4888 + 259GLN C66935 4.242 3.613 15.685 -0.3102 -0.2324 -0.0545 + 259GLN O66936 4.214 3.601 15.568 0.3051 -0.2649 -0.0402 + 260TYR N66937 4.149 3.572 15.771 -0.5543 -0.0871 -0.2864 + 260TYR HN66938 4.174 3.568 15.868 3.1240 1.5062 -0.9992 + 260TYR CA66939 4.023 3.508 15.732 -0.5743 0.0283 0.4116 + 260TYR HA66940 4.014 3.510 15.624 -1.6004 -0.4987 0.4751 + 260TYR CB66941 4.021 3.355 15.772 0.6034 0.7771 -0.0988 + 260TYR HB166942 3.940 3.307 15.713 1.2591 -0.4622 -0.0314 + 260TYR HB266943 3.997 3.339 15.879 -0.5556 -1.4248 -0.6388 + 260TYR CG66944 4.141 3.280 15.736 0.0533 -0.2067 -0.5912 + 260TYR CD166945 4.189 3.290 15.605 -0.3842 0.2114 0.5842 + 260TYR HD166946 4.136 3.341 15.526 -1.3396 0.4057 1.3315 + 260TYR CE166947 4.308 3.218 15.580 0.1662 0.1682 0.1379 + 260TYR HE166948 4.345 3.197 15.480 -1.2931 -0.9439 -0.1919 + 260TYR CZ66949 4.394 3.171 15.682 0.6439 0.9999 0.4691 + 260TYR OH66950 4.523 3.116 15.660 0.4575 -0.2119 0.1101 + 260TYR HH66951 4.540 3.058 15.734 -1.8714 -1.0912 0.0247 + 260TYR CD266952 4.213 3.220 15.838 0.8429 0.2844 0.1589 + 260TYR HD266953 4.173 3.218 15.939 -1.4114 0.0215 -0.6736 + 260TYR CE266954 4.338 3.167 15.809 -0.1655 0.0675 0.2263 + 260TYR HE266955 4.392 3.115 15.887 -0.5984 -2.2869 -0.9854 + 260TYR C66956 3.892 3.574 15.767 -0.4026 -0.0447 -0.0887 + 260TYR O66957 3.791 3.539 15.710 0.7394 -0.2575 -0.0643 + 261ILE N66958 3.892 3.673 15.855 0.4569 -0.8744 0.1874 + 261ILE HN66959 3.979 3.706 15.888 1.0454 -1.3108 -0.8586 + 261ILE CA66960 3.766 3.749 15.892 -0.8416 -0.3360 0.3442 + 261ILE HA66961 3.677 3.706 15.849 0.4990 -2.4187 -0.4839 + 261ILE CB66962 3.750 3.757 16.043 0.2103 -0.5267 -0.5770 + 261ILE HB66963 3.847 3.790 16.088 -0.1845 -1.6482 1.1963 + 261ILE CG266964 3.640 3.857 16.091 0.6225 0.4337 -0.1848 + 261ILE HG2166965 3.653 3.965 16.073 -2.0169 1.1259 1.5435 + 261ILE HG2266966 3.614 3.844 16.199 -2.3784 0.3429 -0.8247 + 261ILE HG2366967 3.545 3.836 16.038 -0.4062 4.0391 -0.0030 + 261ILE CG166968 3.738 3.613 16.096 0.0981 0.1130 -0.1089 + 261ILE HG1166969 3.825 3.554 16.061 -0.4756 0.3292 -1.9876 + 261ILE HG1266970 3.660 3.561 16.037 -0.8300 3.0779 -1.7006 + 261ILE CD66971 3.717 3.597 16.253 0.7525 -0.0744 0.1701 + 261ILE HD166972 3.790 3.653 16.316 -0.3972 0.7408 0.8191 + 261ILE HD266973 3.712 3.490 16.284 2.6970 0.0972 1.2678 + 261ILE HD366974 3.614 3.628 16.280 1.2638 1.6452 0.2809 + 261ILE C66975 3.773 3.890 15.841 -0.0525 -0.3613 -0.5957 + 261ILE O66976 3.684 3.931 15.770 0.0840 0.4968 -0.3261 + 262LEU N66977 3.880 3.963 15.870 -0.1860 -0.0624 0.2890 + 262LEU HN66978 3.948 3.917 15.926 -0.1906 -1.4258 -0.7746 + 262LEU CA66979 3.889 4.103 15.826 -0.1069 0.2802 0.3303 + 262LEU HA66980 3.792 4.151 15.820 0.9511 2.7421 1.4259 + 262LEU CB66981 3.980 4.173 15.938 -0.0072 -0.1873 1.1806 + 262LEU HB166982 4.085 4.142 15.920 0.0967 0.0776 1.3346 + 262LEU HB266983 3.941 4.157 16.040 1.2694 -0.0069 1.7126 + 262LEU CG66984 3.993 4.325 15.933 -0.2674 0.1690 -0.8279 + 262LEU HG66985 4.020 4.349 15.828 -0.9697 -0.1328 -1.0852 + 262LEU CD166986 3.852 4.385 15.951 -0.6325 0.3487 -0.0621 + 262LEU HD1166987 3.780 4.331 15.886 -0.7785 0.3920 0.0626 + 262LEU HD1266988 3.849 4.492 15.920 -3.1377 0.6286 0.9385 + 262LEU HD1366989 3.820 4.362 16.055 -2.5637 -3.3311 -1.2971 + 262LEU CD266990 4.100 4.385 16.019 0.9608 -0.4638 -0.0732 + 262LEU HD2166991 4.091 4.495 16.007 0.4659 -0.7129 -2.8817 + 262LEU HD2266992 4.200 4.356 15.980 0.4615 -1.4626 -0.6511 + 262LEU HD2366993 4.085 4.364 16.127 0.1983 -1.1568 -0.3031 + 262LEU C66994 3.961 4.126 15.691 0.1976 0.2629 -1.1553 + 262LEU O66995 3.923 4.216 15.613 0.6572 -0.0056 0.1414 + 263ARG N66996 4.044 4.033 15.651 -0.2061 -0.3585 0.1294 + 263ARG HN66997 4.091 3.970 15.712 -0.5933 -2.1856 -1.3878 + 263ARG CA66998 4.091 4.019 15.515 -0.0167 -0.5304 0.0333 + 263ARG HA66999 4.141 3.924 15.505 -0.2765 -0.8481 1.5266 + 263ARG CB67000 3.974 3.992 15.417 -0.7528 -0.3734 0.2962 + 263ARG HB167001 4.015 3.971 15.316 0.3674 -0.8487 0.8316 + 263ARG HB267002 3.907 4.081 15.419 1.3121 1.2932 -0.8068 + 263ARG CG67003 3.896 3.861 15.441 0.2690 -0.0086 0.3172 + 263ARG HG167004 3.797 3.888 15.398 0.2190 -0.4697 0.1373 + 263ARG HG267005 3.879 3.853 15.550 0.4731 1.4537 0.4724 + 263ARG CD67006 3.949 3.735 15.385 -0.1829 0.2709 0.0879 + 263ARG HD167007 4.030 3.689 15.446 -2.3697 -1.9693 1.5043 + 263ARG HD267008 3.990 3.753 15.283 0.2870 -1.5155 -0.0874 + 263ARG NE67009 3.841 3.635 15.383 -0.2489 -0.3004 -0.4442 + 263ARG HE67010 3.745 3.664 15.382 -0.6719 -1.2391 2.3189 + 263ARG CZ67011 3.860 3.505 15.383 -0.1529 0.0653 0.2030 + 263ARG NH167012 3.974 3.449 15.340 -0.7369 -0.0774 0.4199 + 263ARG HH1167013 4.054 3.504 15.317 -1.1031 0.5666 0.6452 + 263ARG HH1267014 3.975 3.350 15.329 -1.0197 -0.3923 2.7070 + 263ARG NH267015 3.755 3.424 15.401 0.0970 0.0809 -0.1468 + 263ARG HH2167016 3.662 3.462 15.407 0.3568 0.9869 -1.3819 + 263ARG HH2267017 3.766 3.326 15.413 -2.2739 -0.3984 -1.2484 + 263ARG C67018 4.189 4.126 15.470 0.4447 -0.7618 -1.0314 + 263ARG O67019 4.172 4.187 15.366 -0.8241 -0.0147 0.3665 + 264ALA N67020 4.295 4.154 15.544 0.3488 0.6894 -0.8277 + 264ALA HN67021 4.319 4.095 15.621 -1.3134 -4.2044 -3.6470 + 264ALA CA67022 4.373 4.275 15.525 -0.2639 -0.1852 -0.7142 + 264ALA HA67023 4.314 4.341 15.464 -2.2499 -0.3017 0.9612 + 264ALA CB67024 4.395 4.337 15.669 -0.0207 0.0697 1.0258 + 264ALA HB167025 4.303 4.337 15.731 -0.8144 -2.1418 -0.0669 + 264ALA HB267026 4.438 4.439 15.659 -0.5329 0.2387 0.5040 + 264ALA HB367027 4.468 4.277 15.728 -1.5074 -1.0524 1.7728 + 264ALA C67028 4.503 4.251 15.443 0.5166 0.4842 -0.5810 + 264ALA O67029 4.580 4.348 15.414 -0.0271 0.0011 -0.4006 + 265GLY N67030 4.522 4.135 15.383 0.1884 -0.2923 -0.1694 + 265GLY HN67031 4.450 4.069 15.404 1.2842 -0.3312 4.5489 + 265GLY CA67032 4.638 4.090 15.305 0.1279 0.3574 -0.3872 + 265GLY HA167033 4.597 4.020 15.233 2.8814 -0.5630 -1.2347 + 265GLY HA267034 4.704 4.038 15.373 1.3757 2.6720 0.2592 + 265GLY C67035 4.704 4.183 15.217 -0.0341 0.0885 0.0603 + 265GLY O67036 4.827 4.182 15.211 -0.4269 0.3686 0.0448 + 266ALA N67037 4.632 4.265 15.139 0.5584 -0.4075 -0.2671 + 266ALA HN67038 4.532 4.264 15.145 0.5933 -0.2467 0.4215 + 266ALA CA67039 4.686 4.354 15.047 0.3385 0.1776 0.0641 + 266ALA HA67040 4.785 4.319 15.023 0.5614 0.8602 -0.0320 + 266ALA CB67041 4.590 4.358 14.933 -0.3879 -0.2461 -0.2458 + 266ALA HB167042 4.491 4.402 14.956 -0.0391 0.3976 0.0820 + 266ALA HB267043 4.568 4.260 14.887 0.5661 0.1601 -1.6603 + 266ALA HB367044 4.632 4.417 14.849 0.7187 1.3619 1.3464 + 266ALA C67045 4.696 4.503 15.095 0.3588 0.0430 0.4281 + 266ALA O67046 4.738 4.592 15.029 -0.8795 0.0511 0.5126 + 267ILE N67047 4.652 4.531 15.213 -0.0261 -0.0042 -0.7610 + 267ILE HN67048 4.615 4.462 15.274 1.2671 0.6780 0.8886 + 267ILE CA67049 4.655 4.662 15.280 0.5584 -0.0481 -0.2421 + 267ILE HA67050 4.617 4.717 15.195 2.6104 -1.7531 -2.4116 + 267ILE CB67051 4.571 4.671 15.412 -0.4283 -0.3239 0.1941 + 267ILE HB67052 4.616 4.599 15.483 -2.7606 -2.0909 0.0002 + 267ILE CG267053 4.584 4.822 15.460 0.5210 1.0279 -0.0902 + 267ILE HG2167054 4.688 4.839 15.494 0.8650 2.3621 -1.6391 + 267ILE HG2267055 4.511 4.850 15.539 2.8864 -0.8750 3.0089 + 267ILE HG2367056 4.564 4.886 15.371 -3.3784 0.5751 0.2819 + 267ILE CG167057 4.426 4.635 15.378 -1.4160 -0.0445 -1.0424 + 267ILE HG1167058 4.364 4.660 15.466 1.7562 3.1560 0.5417 + 267ILE HG1267059 4.421 4.527 15.351 -1.1782 -0.7387 1.4680 + 267ILE CD67060 4.368 4.717 15.260 0.1826 -0.6026 0.4418 + 267ILE HD167061 4.405 4.667 15.167 1.1585 -2.0824 1.5850 + 267ILE HD267062 4.394 4.826 15.260 -1.0546 -0.2838 1.6531 + 267ILE HD367063 4.262 4.686 15.250 0.1237 -0.0650 -0.8749 + 267ILE C67064 4.796 4.715 15.297 -0.4571 0.0028 0.3281 + 267ILE O67065 4.890 4.640 15.335 -0.6224 -0.0048 0.1467 + 268LYS N67066 4.822 4.849 15.276 0.0661 0.4466 0.1330 + 268LYS HN67067 4.750 4.900 15.230 -0.5573 -0.7733 -0.2743 + 268LYS CA67068 4.953 4.904 15.318 0.0882 0.5004 -0.1440 + 268LYS HA67069 4.994 4.834 15.390 -0.8632 -0.4379 -0.4757 + 268LYS CB67070 5.044 4.930 15.203 -0.6515 -0.5013 0.0412 + 268LYS HB167071 4.982 4.999 15.142 1.5636 -0.1262 -1.9408 + 268LYS HB267072 5.058 4.836 15.145 -0.2067 0.4092 -1.3896 + 268LYS CG67073 5.182 5.002 15.236 -0.5718 0.6335 -0.8706 + 268LYS HG167074 5.167 5.103 15.280 3.6910 1.5258 -1.0599 + 268LYS HG267075 5.236 5.006 15.139 -1.4491 1.5329 -1.3476 + 268LYS CD67076 5.277 4.923 15.340 -0.0788 -0.6509 0.1497 + 268LYS HD167077 5.288 4.817 15.308 -0.8911 -0.3362 -1.2498 + 268LYS HD267078 5.225 4.925 15.438 -0.9674 1.3033 -0.3191 + 268LYS CE67079 5.411 4.985 15.354 -0.7674 0.0368 -0.1313 + 268LYS HE167080 5.395 5.089 15.390 0.9724 0.3186 -0.0760 + 268LYS HE267081 5.468 5.001 15.260 0.6826 1.3297 0.9069 + 268LYS NZ67082 5.505 4.922 15.448 -0.0503 -0.5321 0.6032 + 268LYS HZ167083 5.553 4.843 15.401 1.8003 0.3055 1.0044 + 268LYS HZ267084 5.460 4.891 15.537 -0.2925 -1.1908 0.2526 + 268LYS HZ367085 5.576 4.996 15.466 0.0653 -0.4872 -0.0171 + 268LYS C67086 4.921 5.028 15.402 0.0670 -0.6415 -0.1318 + 268LYS O67087 4.862 5.128 15.354 -0.0967 0.1483 0.1118 + 269ALA N67088 4.960 5.023 15.530 0.4236 -0.3447 0.4011 + 269ALA HN67089 5.000 4.936 15.558 1.5200 0.5975 1.9319 + 269ALA CA67090 4.943 5.125 15.638 0.4254 0.2435 0.2882 + 269ALA HA67091 4.844 5.164 15.621 0.7833 0.7127 -0.8019 + 269ALA CB67092 4.960 5.061 15.781 0.0420 1.0420 0.0318 + 269ALA HB167093 5.055 5.005 15.793 -0.7291 0.1158 2.4048 + 269ALA HB267094 4.864 5.006 15.787 0.6784 0.0421 1.9133 + 269ALA HB367095 4.958 5.149 15.849 0.0275 1.1790 -0.1432 + 269ALA C67096 5.036 5.247 15.626 0.4150 0.3586 0.4488 + 269ALA O67097 5.153 5.240 15.598 -0.0822 0.9187 -0.6533 + 270LEU N67098 4.976 5.368 15.635 0.0191 0.0015 -0.0595 + 270LEU HN67099 4.876 5.368 15.633 0.0243 0.4260 -1.0065 + 270LEU CA67100 5.055 5.500 15.629 -0.1549 0.1819 -0.0236 + 270LEU HA67101 5.150 5.481 15.580 -0.1061 -0.5566 0.3506 + 270LEU CB67102 4.974 5.603 15.537 -0.0824 -0.0137 -0.0587 + 270LEU HB167103 4.876 5.619 15.585 0.2701 1.5508 0.1757 + 270LEU HB267104 4.944 5.567 15.436 -0.5068 1.3563 -0.4454 + 270LEU CG67105 5.034 5.744 15.522 -0.5221 0.1714 0.5341 + 270LEU HG67106 5.063 5.779 15.624 -1.2306 0.5517 0.6087 + 270LEU CD167107 5.167 5.743 15.442 0.7994 0.4670 0.7498 + 270LEU HD1167108 5.145 5.691 15.346 0.6711 0.5729 0.7227 + 270LEU HD1267109 5.254 5.692 15.490 0.1639 -1.2529 0.1629 + 270LEU HD1367110 5.203 5.842 15.407 0.8065 0.0483 -0.4824 + 270LEU CD267111 4.938 5.841 15.468 0.3113 -1.0130 0.2301 + 270LEU HD2167112 4.963 5.947 15.487 0.3177 -1.5308 3.6836 + 270LEU HD2267113 4.835 5.840 15.511 -0.7207 -2.0995 -2.0901 + 270LEU HD2367114 4.929 5.837 15.357 -0.9130 -1.7546 0.3326 + 270LEU C67115 5.092 5.560 15.760 -0.3079 -0.1504 0.7027 + 270LEU O67116 5.026 5.543 15.860 -0.1175 0.4723 0.2303 + 271GLY N67117 5.216 5.616 15.773 0.3197 0.0314 0.7697 + 271GLY HN67118 5.269 5.633 15.690 -1.4134 0.1277 -0.3806 + 271GLY CA67119 5.272 5.653 15.896 0.3353 -0.0464 0.0490 + 271GLY HA167120 5.325 5.566 15.934 2.0919 2.0319 2.7045 + 271GLY HA267121 5.191 5.684 15.961 -0.8112 -0.0769 -1.3201 + 271GLY C67122 5.369 5.771 15.884 -0.0117 0.2863 -1.0542 + 271GLY OT167123 5.435 5.784 15.774 0.0507 0.1064 -0.9040 + 271GLY OT267124 5.397 5.856 15.970 0.0206 0.3100 0.0399 + 21PRO N67125 6.808 9.511 14.898 0.3216 0.5527 -0.2167 + 21PRO HN167126 6.801 9.437 14.831 -0.9881 -0.5724 1.0936 + 21PRO HN267127 6.734 9.573 14.871 0.5058 1.3053 0.9214 + 21PRO CD67128 6.940 9.581 14.912 -0.0243 -0.4227 0.3350 + 21PRO HD167129 6.945 9.653 14.827 -0.7887 -1.2154 -0.4031 + 21PRO HD267130 7.021 9.507 14.895 0.2241 -0.1205 0.1891 + 21PRO CA67131 6.777 9.458 15.033 0.7160 -1.1756 -0.4623 + 21PRO HA67132 6.835 9.367 15.034 -0.2457 -1.8399 -1.6349 + 21PRO CB67133 6.815 9.578 15.120 0.5568 0.5516 0.1463 + 21PRO HB167134 6.834 9.548 15.225 0.8128 0.8082 0.1744 + 21PRO HB267135 6.729 9.647 15.110 0.4772 0.2196 -1.9103 + 21PRO CG67136 6.937 9.650 15.045 -0.3957 0.3511 0.0679 + 21PRO HG167137 6.908 9.757 15.047 0.4166 0.5753 0.4251 + 21PRO HG267138 7.029 9.632 15.105 -0.6309 -4.6317 -0.6421 + 21PRO C67139 6.633 9.427 15.029 -0.1513 0.4521 -0.9317 + 21PRO O67140 6.570 9.438 14.923 0.6625 -0.3160 0.2741 + 22ALA N67141 6.576 9.365 15.135 0.4994 0.4505 -0.6509 + 22ALA HN67142 6.637 9.350 15.212 2.5273 0.3601 -2.1935 + 22ALA CA67143 6.441 9.318 15.132 0.2686 -0.2514 0.3742 + 22ALA HA67144 6.433 9.252 15.046 -2.9917 0.1992 0.1883 + 22ALA CB67145 6.407 9.235 15.256 -0.0347 0.9619 -0.2824 + 22ALA HB167146 6.307 9.188 15.247 1.2297 -2.0696 0.2500 + 22ALA HB267147 6.424 9.288 15.352 0.2318 -0.6820 0.6153 + 22ALA HB367148 6.478 9.150 15.241 0.3733 1.6654 -2.9877 + 22ALA C67149 6.334 9.422 15.116 -0.5127 -0.3064 -0.5950 + 22ALA O67150 6.350 9.534 15.174 -0.2990 -0.1325 0.3138 + 23PRO N67151 6.226 9.406 15.045 -0.1943 -0.5462 0.4253 + 23PRO CD67152 6.198 9.297 14.953 -0.4229 0.0561 0.4903 + 23PRO HD167153 6.221 9.193 14.985 0.5095 0.0201 -0.2640 + 23PRO HD267154 6.245 9.318 14.855 0.9957 1.9327 1.5055 + 23PRO CA67155 6.102 9.483 15.076 -0.2773 -0.2014 0.2075 + 23PRO HA67156 6.139 9.584 15.075 3.9232 -1.5152 -1.1937 + 23PRO CB67157 5.998 9.441 14.965 0.6648 -0.3295 -0.2873 + 23PRO HB167158 6.011 9.499 14.871 1.2365 -1.7525 -1.1222 + 23PRO HB267159 5.893 9.449 15.000 1.3376 0.5298 1.7345 + 23PRO CG67160 6.047 9.295 14.938 0.4089 0.3868 0.2958 + 23PRO HG167161 5.999 9.243 15.024 -1.1649 2.0001 0.4579 + 23PRO HG267162 6.007 9.267 14.839 -1.0005 1.7292 0.4405 + 23PRO C67163 6.051 9.453 15.220 0.5972 0.3618 0.2043 + 23PRO O67164 6.088 9.361 15.291 -0.6753 -0.3895 -0.2072 + 24LEU N67165 5.965 9.544 15.272 -0.3757 -0.2525 0.3252 + 24LEU HN67166 5.946 9.625 15.216 -1.5947 0.3203 1.5049 + 24LEU CA67167 5.901 9.532 15.405 -0.3695 1.0799 0.1050 + 24LEU HA67168 5.967 9.474 15.468 -1.1401 -1.3996 -1.2210 + 24LEU CB67169 5.871 9.674 15.474 0.3827 -0.0104 0.1851 + 24LEU HB167170 5.850 9.648 15.580 0.5748 0.6085 0.3809 + 24LEU HB267171 5.780 9.730 15.444 1.6871 2.4715 0.6175 + 24LEU CG67172 5.983 9.778 15.471 0.3705 0.1858 -0.4690 + 24LEU HG67173 5.999 9.798 15.363 2.5823 -0.9508 -0.4048 + 24LEU CD167174 5.936 9.919 15.528 -0.3526 0.1485 -0.4161 + 24LEU HD1167175 5.931 9.920 15.639 1.9005 0.0065 -0.2675 + 24LEU HD1267176 5.838 9.960 15.496 -0.5839 -0.3311 -0.3242 + 24LEU HD1367177 6.010 9.998 15.503 -1.3674 0.4947 -2.4885 + 24LEU CD267178 6.111 9.717 15.537 0.1252 -0.4306 -0.1179 + 24LEU HD2167179 6.099 9.691 15.645 3.3847 -1.8488 0.0292 + 24LEU HD2267180 6.196 9.789 15.541 -0.0837 -0.2027 0.3442 + 24LEU HD2367181 6.138 9.623 15.484 2.8632 -0.7907 1.6492 + 24LEU C67182 5.776 9.443 15.406 0.4942 -0.3391 0.0836 + 24LEU O67183 5.719 9.409 15.512 0.5954 0.6011 -0.0482 + 25PHE N67184 5.734 9.403 15.286 0.7243 0.6041 0.1652 + 25PHE HN67185 5.791 9.436 15.212 -0.1042 0.6683 -0.4526 + 25PHE CA67186 5.623 9.313 15.257 -1.5735 -0.3136 -0.5031 + 25PHE HA67187 5.604 9.252 15.345 2.5326 0.6634 1.2918 + 25PHE CB67188 5.496 9.392 15.208 -0.4180 0.3363 -0.0323 + 25PHE HB167189 5.472 9.472 15.281 0.7874 1.9397 -1.3162 + 25PHE HB267190 5.405 9.327 15.207 -0.1101 -0.1030 0.2897 + 25PHE CG67191 5.506 9.464 15.074 -0.6643 0.7413 0.3107 + 25PHE CD167192 5.428 9.425 14.966 0.0773 0.4484 0.1723 + 25PHE HD167193 5.352 9.348 14.972 -0.2885 0.8577 0.7996 + 25PHE CE167194 5.458 9.479 14.836 0.1128 0.1357 -0.3467 + 25PHE HE167195 5.418 9.438 14.745 0.3369 -1.5746 0.2817 + 25PHE CZ67196 5.566 9.566 14.813 -0.2306 0.1397 -0.4894 + 25PHE HZ67197 5.598 9.601 14.716 0.6156 0.2279 -0.1822 + 25PHE CD267198 5.599 9.572 15.058 0.1378 0.0010 -0.5809 + 25PHE HD267199 5.663 9.587 15.143 -0.6196 -3.5646 0.7983 + 25PHE CE267200 5.629 9.622 14.933 0.2333 0.1481 0.5477 + 25PHE HE267201 5.706 9.694 14.915 1.2604 -1.4571 -2.1617 + 25PHE C67202 5.678 9.209 15.153 -0.3082 -0.0613 -0.1547 + 25PHE O67203 5.762 9.242 15.069 -0.5586 -0.3591 0.0670 + 26ASP N67204 5.629 9.088 15.154 -0.2651 -0.2088 0.0463 + 26ASP HN67205 5.571 9.053 15.227 1.0027 -0.5696 0.9008 + 26ASP CA67206 5.633 9.004 15.038 0.4933 0.0151 0.5047 + 26ASP HA67207 5.711 9.047 14.977 0.9389 2.0883 2.4214 + 26ASP CB67208 5.654 8.854 15.080 0.0093 0.4328 -0.2004 + 26ASP HB167209 5.560 8.810 15.119 -0.0278 -1.6354 -2.3996 + 26ASP HB267210 5.729 8.862 15.161 -1.4943 1.3701 1.1649 + 26ASP CG67211 5.701 8.759 14.975 -0.0315 0.0467 0.5203 + 26ASP OD167212 5.726 8.646 15.006 -0.3847 0.5933 -0.0397 + 26ASP OD267213 5.712 8.795 14.855 -0.0113 0.5622 0.3764 + 26ASP C67214 5.500 9.028 14.958 -0.4977 -0.3862 -0.2109 + 26ASP O67215 5.426 9.122 14.993 0.2348 0.5957 0.4929 + 27VAL N67216 5.480 8.947 14.852 -0.8078 0.0979 -0.2215 + 27VAL HN67217 5.558 8.887 14.836 -0.5994 0.4615 -0.5951 + 27VAL CA67218 5.361 8.933 14.775 -0.2820 0.0632 0.0301 + 27VAL HA67219 5.341 9.035 14.747 0.2409 0.1428 -0.0632 + 27VAL CB67220 5.397 8.852 14.647 -0.1770 -0.0861 -0.1240 + 27VAL HB67221 5.444 8.753 14.666 -0.7346 -0.2210 0.6123 + 27VAL CG167222 5.277 8.829 14.556 -0.1581 1.0793 0.4772 + 27VAL HG1167223 5.297 8.765 14.468 0.5983 0.4553 1.0843 + 27VAL HG1267224 5.244 8.924 14.509 -0.7537 0.0289 -1.3129 + 27VAL HG1367225 5.199 8.778 14.618 -0.1645 -0.0471 -0.4206 + 27VAL CG267226 5.492 8.941 14.562 0.0010 0.5519 -0.1241 + 27VAL HG2167227 5.447 9.043 14.560 -0.9775 0.1439 -2.5127 + 27VAL HG2267228 5.501 8.915 14.454 0.6991 2.5621 -0.6016 + 27VAL HG2367229 5.593 8.949 14.607 0.5951 0.2765 -1.3533 + 27VAL C67230 5.240 8.870 14.844 0.1937 -0.1882 0.0546 + 27VAL O67231 5.128 8.912 14.827 -0.5930 -0.6712 -0.1098 + 28GLY N67232 5.263 8.772 14.936 0.7326 -0.8943 0.2389 + 28GLY HN67233 5.358 8.744 14.951 1.0413 0.2523 0.5270 + 28GLY CA67234 5.154 8.699 15.007 0.1794 0.0341 0.0028 + 28GLY HA167235 5.192 8.606 15.047 -0.3189 -0.7411 -1.2774 + 28GLY HA267236 5.081 8.673 14.932 -0.6556 -1.2236 1.2011 + 28GLY C67237 5.084 8.772 15.122 -0.3961 -0.0409 0.4868 + 28GLY O67238 4.985 8.725 15.183 -0.1438 0.0253 -0.3105 + 29GLU N67239 5.126 8.893 15.154 0.0758 0.3705 -0.3445 + 29GLU HN67240 5.203 8.934 15.106 1.1674 -0.8460 0.3114 + 29GLU CA67241 5.060 8.982 15.248 0.1307 -0.5384 -0.0694 + 29GLU HA67242 4.995 8.941 15.323 -0.5400 2.5484 1.1677 + 29GLU CB67243 5.161 9.072 15.332 0.6897 0.5447 -0.2561 + 29GLU HB167244 5.097 9.145 15.387 -0.3830 -0.2303 -0.4345 + 29GLU HB267245 5.232 9.116 15.260 0.7983 -1.0076 -1.1544 + 29GLU CG67246 5.240 8.998 15.439 0.1206 0.9505 -0.6620 + 29GLU HG167247 5.190 8.938 15.517 -1.3535 -0.9938 -2.9713 + 29GLU HG267248 5.296 9.078 15.492 -2.3197 1.5961 1.1123 + 29GLU CD67249 5.350 8.913 15.384 0.3467 0.1243 0.2734 + 29GLU OE167250 5.460 8.967 15.355 0.6460 0.6222 0.5819 + 29GLU OE267251 5.321 8.792 15.361 -0.3836 0.5743 0.0388 + 29GLU C67252 4.957 9.077 15.176 -0.7840 0.2615 0.7200 + 29GLU O67253 4.868 9.134 15.243 -0.1667 -0.1340 0.4741 + 30LEU N67254 4.964 9.083 15.045 0.2461 -0.0880 0.7343 + 30LEU HN67255 5.041 9.037 15.000 -0.4508 -0.3372 -0.2314 + 30LEU CA67256 4.865 9.148 14.964 -0.9194 0.4924 -0.2918 + 30LEU HA67257 4.833 9.245 15.001 2.0206 0.9604 1.2972 + 30LEU CB67258 4.912 9.162 14.818 0.7211 0.3279 -0.4929 + 30LEU HB167259 4.839 9.208 14.748 -0.8398 -1.5858 -0.2201 + 30LEU HB267260 4.934 9.058 14.784 -2.3548 -1.9159 3.5176 + 30LEU CG67261 5.042 9.238 14.800 -0.3782 -0.1900 -0.2341 + 30LEU HG67262 5.121 9.190 14.862 -2.0158 2.5882 4.5305 + 30LEU CD167263 5.090 9.245 14.648 0.5525 -0.3209 -0.2805 + 30LEU HD1167264 5.126 9.143 14.622 0.6866 -0.4860 0.5188 + 30LEU HD1267265 5.168 9.322 14.628 1.1592 -0.9492 -0.3947 + 30LEU HD1367266 5.005 9.273 14.583 -0.0218 1.1209 1.0388 + 30LEU CD267267 5.015 9.387 14.844 0.3012 1.0744 -0.7755 + 30LEU HD2167268 4.910 9.411 14.816 -0.6088 -0.8405 0.7058 + 30LEU HD2267269 5.089 9.460 14.806 0.4012 1.1579 -0.4263 + 30LEU HD2367270 5.039 9.382 14.953 2.9934 1.7466 -1.2664 + 30LEU C67271 4.742 9.055 14.960 -0.0805 0.3677 0.5495 + 30LEU O67272 4.631 9.107 14.955 -0.3376 0.1981 0.0449 + 31LYS N67273 4.768 8.925 14.970 -0.3860 0.3472 -0.2481 + 31LYS HN67274 4.867 8.911 14.979 -0.2752 -0.0594 -1.7734 + 31LYS CA67275 4.673 8.815 14.983 -0.5519 0.1873 0.0622 + 31LYS HA67276 4.591 8.818 14.912 0.0023 -0.9401 -0.6611 + 31LYS CB67277 4.740 8.677 14.953 0.0437 0.3267 -0.2425 + 31LYS HB167278 4.668 8.593 14.953 1.3894 -0.9538 -2.7262 + 31LYS HB267279 4.817 8.654 15.030 0.7931 1.2705 -0.6886 + 31LYS CG67280 4.812 8.676 14.814 0.4020 -0.3576 -0.0727 + 31LYS HG167281 4.852 8.574 14.797 1.8239 0.0138 0.8318 + 31LYS HG267282 4.900 8.745 14.814 -0.4990 0.9857 3.4197 + 31LYS CD67283 4.713 8.715 14.694 0.4326 -0.1006 -0.8616 + 31LYS HD167284 4.686 8.822 14.699 -0.8607 -0.4778 1.9621 + 31LYS HD267285 4.621 8.661 14.723 -0.7402 2.7772 1.1397 + 31LYS CE67286 4.774 8.685 14.553 -0.6687 0.4063 -0.5024 + 31LYS HE167287 4.857 8.754 14.528 -2.0764 2.5221 0.3639 + 31LYS HE267288 4.696 8.689 14.475 -0.6255 -0.2279 -0.5847 + 31LYS NZ67289 4.824 8.544 14.551 0.3604 0.3865 -0.4566 + 31LYS HZ167290 4.824 8.509 14.453 -0.5008 -0.4367 -0.1832 + 31LYS HZ267291 4.762 8.471 14.594 -0.2346 -0.0137 -1.9390 + 31LYS HZ367292 4.922 8.530 14.583 0.6305 -1.3035 -1.8664 + 31LYS C67293 4.618 8.813 15.123 0.9971 -0.5128 0.3024 + 31LYS O67294 4.634 8.719 15.197 -0.2496 0.2350 0.6426 + 32LEU N67295 4.539 8.915 15.154 -0.3344 0.6229 0.2597 + 32LEU HN67296 4.517 8.982 15.083 -1.1488 -1.4688 -1.5830 + 32LEU CA67297 4.460 8.918 15.274 -0.8960 0.9005 -0.3875 + 32LEU HA67298 4.524 8.929 15.360 -0.4438 -2.1747 -0.2083 + 32LEU CB67299 4.375 9.042 15.262 -0.0319 -0.2553 0.2939 + 32LEU HB167300 4.290 9.037 15.334 -0.5133 1.5881 -0.0798 + 32LEU HB267301 4.328 9.039 15.161 -2.2532 -2.8740 1.2618 + 32LEU CG67302 4.438 9.176 15.282 0.3147 0.2823 -0.2946 + 32LEU HG67303 4.531 9.178 15.220 0.8314 -1.1836 0.3847 + 32LEU CD167304 4.357 9.291 15.233 -0.7175 0.5375 -0.0960 + 32LEU HD1167305 4.330 9.276 15.126 1.4977 -1.3627 -0.4854 + 32LEU HD1267306 4.421 9.380 15.250 -0.9038 0.4968 0.8703 + 32LEU HD1367307 4.266 9.301 15.295 -1.2732 0.8815 -0.9541 + 32LEU CD267308 4.471 9.200 15.436 0.8561 0.4520 0.3629 + 32LEU HD2167309 4.393 9.161 15.506 1.2720 -2.8125 -0.8160 + 32LEU HD2267310 4.473 9.310 15.445 1.9292 0.8687 -3.2376 + 32LEU HD2367311 4.572 9.162 15.462 0.7209 0.9893 1.7591 + 32LEU C67312 4.381 8.801 15.315 -0.0418 0.1787 0.1105 + 32LEU O67313 4.373 8.766 15.435 -0.2349 0.7553 -0.1206 + 33TRP N67314 4.313 8.737 15.220 -0.1885 -0.1226 0.4589 + 33TRP HN67315 4.312 8.766 15.125 1.6490 2.2188 1.0688 + 33TRP CA67316 4.221 8.622 15.255 0.3976 0.8863 0.3046 + 33TRP HA67317 4.155 8.659 15.331 -0.3992 -0.0532 0.0930 + 33TRP CB67318 4.143 8.581 15.127 0.5288 -0.7552 -0.6815 + 33TRP HB167319 4.203 8.558 15.037 0.7446 1.6284 -1.1958 + 33TRP HB267320 4.084 8.667 15.090 0.5271 -0.3747 0.1910 + 33TRP CG67321 4.045 8.472 15.158 -0.7538 0.7873 -0.5555 + 33TRP CD167322 3.914 8.498 15.192 -0.3985 -0.2853 0.1719 + 33TRP HD167323 3.879 8.598 15.210 1.8464 0.5677 0.1683 + 33TRP NE167324 3.855 8.382 15.224 0.1676 0.0856 -0.5698 + 33TRP HE167325 3.760 8.361 15.232 0.0155 1.0656 0.4166 + 33TRP CE267326 3.945 8.278 15.202 0.5654 0.1793 -0.5265 + 33TRP CD267327 4.063 8.334 15.151 0.0778 0.9115 -0.4299 + 33TRP CE367328 4.165 8.248 15.109 0.5343 0.6913 -0.3987 + 33TRP HE367329 4.254 8.294 15.071 -0.0020 2.2867 0.1871 + 33TRP CZ367330 4.147 8.112 15.123 0.0371 0.1330 -0.0641 + 33TRP HZ367331 4.228 8.049 15.089 0.4690 1.1714 -1.0259 + 33TRP CZ267332 3.932 8.144 15.221 0.1382 0.3200 0.0102 + 33TRP HZ267333 3.843 8.097 15.261 -0.8535 -0.3215 -2.7404 + 33TRP CH267334 4.035 8.061 15.181 0.3271 0.3761 0.2199 + 33TRP HH267335 4.036 7.956 15.206 -0.0158 0.0394 -1.1367 + 33TRP C67336 4.298 8.502 15.317 0.3425 -0.4643 0.4748 + 33TRP O67337 4.250 8.444 15.408 -0.2702 0.4845 -0.7771 + 34SER N67338 4.417 8.467 15.259 0.6677 -0.3941 -0.5585 + 34SER HN67339 4.446 8.516 15.178 -0.7450 -0.0932 -0.9093 + 34SER CA67340 4.499 8.363 15.322 0.0537 0.2236 -0.3674 + 34SER HA67341 4.430 8.303 15.379 0.3712 1.6541 1.6250 + 34SER CB67342 4.575 8.278 15.223 -0.2112 -0.3542 0.0969 + 34SER HB167343 4.655 8.340 15.178 -0.4910 -0.8596 -1.1610 + 34SER HB267344 4.507 8.245 15.141 0.7924 -1.6875 -0.2219 + 34SER OG67345 4.641 8.168 15.286 -0.0452 0.0570 0.4492 + 34SER HG167346 4.716 8.139 15.233 -0.2732 0.9941 -0.4063 + 34SER C67347 4.586 8.424 15.432 -0.8822 0.9748 -0.3161 + 34SER O67348 4.606 8.360 15.541 0.0561 0.2546 0.4164 + 35PHE N67349 4.632 8.551 15.421 -0.3340 0.3182 -0.0359 + 35PHE HN67350 4.623 8.605 15.338 -0.1348 2.2259 1.1202 + 35PHE CA67351 4.706 8.623 15.529 0.0379 0.7595 -0.1583 + 35PHE HA67352 4.786 8.552 15.548 -1.6638 -1.1189 0.2873 + 35PHE CB67353 4.765 8.756 15.479 0.8394 0.1514 -0.1608 + 35PHE HB167354 4.677 8.811 15.441 0.0179 -1.2327 -0.3378 + 35PHE HB267355 4.840 8.757 15.397 -0.5485 1.2306 -1.4686 + 35PHE CG67356 4.821 8.848 15.576 -0.4675 0.6196 -0.3201 + 35PHE CD167357 4.893 8.808 15.691 -0.1807 0.0697 -0.0268 + 35PHE HD167358 4.892 8.704 15.719 -0.7754 0.3200 0.9189 + 35PHE CE167359 4.969 8.894 15.766 -0.3247 0.6593 0.4518 + 35PHE HE167360 5.016 8.853 15.853 1.0062 0.9698 -0.0959 + 35PHE CZ67361 4.975 9.029 15.726 0.1956 0.4069 -0.1946 + 35PHE HZ67362 5.037 9.097 15.782 2.2529 -1.1740 -0.4103 + 35PHE CD267363 4.827 8.985 15.545 -0.4419 -0.0457 -0.3683 + 35PHE HD267364 4.766 9.005 15.458 1.1990 2.3080 -1.0682 + 35PHE CE267365 4.910 9.074 15.615 0.2395 -0.7748 -0.2300 + 35PHE HE267366 4.925 9.172 15.571 0.5038 -0.6005 0.2346 + 35PHE C67367 4.627 8.631 15.659 -0.3969 -0.8253 0.7513 + 35PHE O67368 4.678 8.593 15.765 -0.1254 -0.5327 -0.2562 + 36PHE N67369 4.497 8.664 15.663 -0.1436 0.2114 0.3513 + 36PHE HN67370 4.459 8.692 15.575 0.1879 -0.6717 -0.0786 + 36PHE CA67371 4.409 8.687 15.778 -0.4423 0.0911 -0.9193 + 36PHE HA67372 4.468 8.744 15.848 -0.8642 -2.3232 1.5910 + 36PHE CB67373 4.280 8.752 15.726 0.2945 1.0591 0.1899 + 36PHE HB167374 4.234 8.691 15.645 1.8813 -0.0600 0.0928 + 36PHE HB267375 4.311 8.838 15.664 -0.3894 0.0077 -1.7038 + 36PHE CG67376 4.171 8.796 15.823 0.2613 -0.0028 -0.3991 + 36PHE CD167377 4.199 8.812 15.961 0.7767 -0.7614 0.5997 + 36PHE HD167378 4.301 8.798 15.996 1.1561 0.6748 0.1077 + 36PHE CE167379 4.097 8.830 16.055 -0.0183 0.3097 -1.0504 + 36PHE HE167380 4.125 8.836 16.159 1.1012 1.7700 -1.4011 + 36PHE CZ67381 3.958 8.841 16.017 -0.1791 0.4839 0.1965 + 36PHE HZ67382 3.884 8.834 16.095 0.3923 2.4490 1.0035 + 36PHE CD267383 4.038 8.824 15.781 0.4837 -0.5178 0.8194 + 36PHE HD267384 4.003 8.813 15.679 -0.2250 0.1858 0.9730 + 36PHE CE267385 3.930 8.841 15.876 -0.2564 0.3864 0.0746 + 36PHE HE267386 3.827 8.845 15.844 -0.1368 0.2252 -0.3209 + 36PHE C67387 4.378 8.552 15.845 0.7163 -0.1359 0.2737 + 36PHE O67388 4.362 8.542 15.966 -0.0862 0.4919 0.0374 + 37ARG N67389 4.366 8.445 15.768 0.2766 -0.1744 0.4982 + 37ARG HN67390 4.368 8.461 15.670 0.2961 -2.0105 0.1514 + 37ARG CA67391 4.358 8.305 15.812 0.1557 0.7149 0.3401 + 37ARG HA67392 4.282 8.297 15.889 -0.1464 -0.3711 -0.0480 + 37ARG CB67393 4.319 8.212 15.695 0.5424 -0.0085 -0.2595 + 37ARG HB167394 4.331 8.111 15.739 2.9819 0.2959 -0.1262 + 37ARG HB267395 4.381 8.232 15.605 0.0513 -0.9146 -0.8139 + 37ARG CG67396 4.170 8.243 15.677 -0.2125 -0.2071 0.4499 + 37ARG HG167397 4.158 8.353 15.667 1.6346 -0.1768 -2.4259 + 37ARG HG267398 4.119 8.218 15.773 -1.1844 -1.6930 -0.4098 + 37ARG CD67399 4.105 8.184 15.553 0.3270 0.7229 -0.0404 + 37ARG HD167400 4.116 8.073 15.558 -2.7265 0.3058 -0.8066 + 37ARG HD267401 4.148 8.219 15.457 -1.8936 -1.1469 -1.8308 + 37ARG NE67402 3.964 8.226 15.563 0.3116 0.0951 0.0496 + 37ARG HE67403 3.899 8.166 15.610 -1.7940 2.6673 0.6978 + 37ARG CZ67404 3.916 8.350 15.542 0.9345 0.0412 -0.7849 + 37ARG NH167405 3.799 8.379 15.581 0.7259 0.1051 0.0183 + 37ARG HH1167406 3.750 8.306 15.627 -1.0596 2.1798 1.6294 + 37ARG HH1267407 3.781 8.474 15.608 0.7266 0.2719 -0.5559 + 37ARG NH267408 3.993 8.453 15.504 0.2627 -0.2787 -0.7289 + 37ARG HH2167409 4.087 8.442 15.472 0.3607 0.6289 -0.7674 + 37ARG HH2267410 3.957 8.546 15.506 1.1104 0.0976 2.5639 + 37ARG C67411 4.490 8.253 15.874 0.7528 -1.0749 -0.3138 + 37ARG O67412 4.487 8.176 15.972 -0.4781 -0.1254 0.1048 + 38ALA N67413 4.609 8.298 15.826 0.0411 -0.1948 0.0578 + 38ALA HN67414 4.604 8.362 15.749 2.2715 1.6919 1.3528 + 38ALA CA67415 4.736 8.264 15.892 -0.0780 0.0483 -0.3059 + 38ALA HA67416 4.736 8.158 15.916 2.4766 0.1007 0.2175 + 38ALA CB67417 4.855 8.287 15.796 0.2658 -0.3926 -0.1359 + 38ALA HB167418 4.848 8.392 15.762 0.1027 -0.6149 -0.7948 + 38ALA HB267419 4.845 8.220 15.708 -1.7431 -2.2941 1.4024 + 38ALA HB367420 4.950 8.274 15.853 0.1370 0.7996 0.3886 + 38ALA C67421 4.752 8.324 16.031 0.1843 -0.3907 -0.9830 + 38ALA O67422 4.802 8.265 16.128 0.3903 0.0660 -0.0850 + 39LEU N67423 4.710 8.451 16.043 -1.3543 0.5523 -0.1163 + 39LEU HN67424 4.685 8.506 15.964 2.2777 1.6641 -0.6938 + 39LEU CA67425 4.699 8.510 16.178 -0.2742 -0.2712 0.1582 + 39LEU HA67426 4.797 8.501 16.223 0.6210 0.8467 -1.4317 + 39LEU CB67427 4.665 8.664 16.163 0.0631 0.7856 0.6851 + 39LEU HB167428 4.642 8.708 16.262 -3.3693 -1.0737 0.8620 + 39LEU HB267429 4.571 8.683 16.106 -1.3237 1.5385 3.1086 + 39LEU CG67430 4.769 8.746 16.084 0.3611 0.4379 0.3063 + 39LEU HG67431 4.776 8.702 15.982 -1.0142 0.4219 0.1943 + 39LEU CD167432 4.720 8.892 16.078 0.3650 0.5453 0.3802 + 39LEU HD1167433 4.802 8.948 16.027 1.0888 -0.4115 0.4457 + 39LEU HD1267434 4.715 8.944 16.176 -0.7610 3.4235 -1.0900 + 39LEU HD1367435 4.635 8.891 16.008 1.2534 0.8859 -0.7278 + 39LEU CD267436 4.907 8.742 16.147 -0.0597 -0.3871 0.3093 + 39LEU HD2167437 4.947 8.640 16.133 -0.0305 -0.5766 1.6064 + 39LEU HD2267438 4.912 8.762 16.256 -0.6295 1.3471 0.0547 + 39LEU HD2367439 4.965 8.822 16.096 -1.0021 0.2874 0.2580 + 39LEU C67440 4.602 8.452 16.278 0.3319 0.4624 0.3402 + 39LEU O67441 4.631 8.433 16.397 -0.7907 -0.5286 0.3063 + 40ILE N67442 4.481 8.417 16.228 -0.3015 -0.0647 -0.4101 + 40ILE HN67443 4.452 8.427 16.133 -1.7735 -2.0304 -0.2372 + 40ILE CA67444 4.382 8.339 16.309 0.2788 0.2453 0.3396 + 40ILE HA67445 4.358 8.387 16.403 -1.4571 -0.0014 0.0462 + 40ILE CB67446 4.252 8.324 16.232 0.1289 -0.0615 0.0400 + 40ILE HB67447 4.284 8.292 16.131 0.6719 -1.6383 0.6851 + 40ILE CG267448 4.155 8.214 16.290 -0.0288 0.0033 0.1624 + 40ILE HG2167449 4.121 8.240 16.392 0.3042 -0.2656 0.3419 + 40ILE HG2267450 4.199 8.112 16.302 -3.0416 -1.5217 -0.7171 + 40ILE HG2367451 4.071 8.204 16.217 -1.9192 1.0242 2.0790 + 40ILE CG167452 4.173 8.457 16.218 0.5549 0.2693 -0.0173 + 40ILE HG1167453 4.246 8.540 16.203 0.0623 0.7860 0.4390 + 40ILE HG1267454 4.119 8.471 16.314 3.0130 -0.4324 1.5630 + 40ILE CD67455 4.069 8.455 16.107 -0.7835 0.7446 0.0582 + 40ILE HD167456 4.106 8.453 16.003 -4.0266 -0.1796 -1.1936 + 40ILE HD267457 4.010 8.549 16.110 -1.7548 0.2833 -2.2430 + 40ILE HD367458 3.997 8.372 16.119 -0.4966 0.6076 0.9556 + 40ILE C67459 4.437 8.206 16.351 -0.8193 -0.3063 -0.2897 + 40ILE O67460 4.417 8.165 16.466 0.2430 -0.8399 0.2888 + 41ALA N67461 4.508 8.134 16.255 -0.1206 -0.0826 -0.0637 + 41ALA HN67462 4.496 8.153 16.157 -1.8261 0.9476 0.3057 + 41ALA CA67463 4.559 8.004 16.293 -0.6412 -0.7724 -0.5076 + 41ALA HA67464 4.483 7.939 16.331 0.2686 -1.9684 -0.6869 + 41ALA CB67465 4.608 7.921 16.176 -0.2062 -0.1187 -0.1514 + 41ALA HB167466 4.634 7.818 16.209 -1.1939 -0.8173 -1.4858 + 41ALA HB267467 4.697 7.961 16.123 -0.1444 -3.4709 -2.9899 + 41ALA HB367468 4.529 7.904 16.101 -1.4507 -0.3910 1.1794 + 41ALA C67469 4.669 8.017 16.403 -0.2895 -0.2746 0.4260 + 41ALA O67470 4.668 7.947 16.500 0.4820 0.1542 0.3089 + 42GLU N67471 4.766 8.115 16.387 0.7302 0.4541 0.1184 + 42GLU HN67472 4.769 8.164 16.301 2.3098 1.2845 0.6011 + 42GLU CA67473 4.867 8.148 16.485 -0.5596 -0.2878 -1.1345 + 42GLU HA67474 4.935 8.067 16.502 0.2512 0.7200 0.7290 + 42GLU CB67475 4.959 8.262 16.436 -0.0191 -0.8135 -0.2329 + 42GLU HB167476 5.007 8.317 16.520 0.4200 -1.9191 0.2530 + 42GLU HB267477 4.895 8.331 16.377 0.0638 -1.1640 -0.7355 + 42GLU CG67478 5.059 8.220 16.321 1.0905 -0.7508 -0.2807 + 42GLU HG167479 5.101 8.318 16.289 1.7987 -0.4747 1.4004 + 42GLU HG267480 5.015 8.167 16.234 2.4113 0.0659 -1.4951 + 42GLU CD67481 5.167 8.133 16.371 -0.4790 -1.2103 0.4389 + 42GLU OE167482 5.238 8.171 16.467 0.1208 0.0199 0.0365 + 42GLU OE267483 5.204 8.040 16.297 -0.4104 0.0369 0.8985 + 42GLU C67484 4.810 8.194 16.620 -0.0580 0.2545 -0.0197 + 42GLU O67485 4.848 8.143 16.723 -0.6341 0.1169 0.1888 + 43PHE N67486 4.700 8.279 16.628 -0.4384 -0.1126 -0.2078 + 43PHE HN67487 4.661 8.326 16.550 -0.2049 -0.0834 -0.3075 + 43PHE CA67488 4.617 8.308 16.751 -0.3038 -0.4973 0.0193 + 43PHE HA67489 4.688 8.350 16.820 0.3325 -2.1504 0.4049 + 43PHE CB67490 4.515 8.417 16.700 -0.3042 0.0737 -0.0628 + 43PHE HB167491 4.483 8.388 16.597 1.6147 1.0199 -0.9901 + 43PHE HB267492 4.571 8.511 16.678 -1.6501 0.3326 -2.8911 + 43PHE CG67493 4.389 8.430 16.795 0.0130 1.2582 0.1005 + 43PHE CD167494 4.406 8.501 16.912 0.2714 0.0707 -0.6308 + 43PHE HD167495 4.502 8.541 16.942 0.2722 1.3051 -2.1638 + 43PHE CE167496 4.292 8.541 16.993 -0.1665 -0.1120 -0.3595 + 43PHE HE167497 4.307 8.604 17.079 1.5234 0.8172 -1.2910 + 43PHE CZ67498 4.166 8.499 16.962 0.3307 0.2874 -0.0611 + 43PHE HZ67499 4.092 8.515 17.040 0.3205 -1.4886 0.3348 + 43PHE CD267500 4.257 8.396 16.765 0.4314 0.1048 0.3557 + 43PHE HD267501 4.236 8.333 16.679 -1.8222 1.3335 -0.0962 + 43PHE CE267502 4.145 8.423 16.846 0.0464 0.5516 -0.4503 + 43PHE HE267503 4.044 8.384 16.834 -0.5041 1.8670 -0.3214 + 43PHE C67504 4.541 8.181 16.815 0.3836 -0.5513 -0.7049 + 43PHE O67505 4.560 8.157 16.930 -0.6526 -0.0273 -0.0937 + 44ILE N67506 4.476 8.099 16.735 -0.3596 0.6162 -0.0549 + 44ILE HN67507 4.466 8.118 16.638 -1.2835 -1.2000 -0.3719 + 44ILE CA67508 4.407 7.977 16.782 -0.1647 0.9565 0.4473 + 44ILE HA67509 4.346 8.000 16.868 -1.1329 -0.6492 0.2318 + 44ILE CB67510 4.311 7.913 16.681 0.6487 -0.1469 0.5202 + 44ILE HB67511 4.369 7.919 16.586 0.7093 1.8964 0.6514 + 44ILE CG267512 4.274 7.764 16.703 -0.6602 -0.6279 0.3398 + 44ILE HG2167513 4.219 7.716 16.619 0.7740 -2.6416 0.4741 + 44ILE HG2267514 4.216 7.748 16.797 0.1324 -1.5175 0.6957 + 44ILE HG2367515 4.365 7.700 16.704 1.1370 1.7535 -1.2668 + 44ILE CG167516 4.185 8.001 16.661 -0.0241 -0.2475 -0.3966 + 44ILE HG1167517 4.119 7.959 16.583 1.4397 0.0638 -1.8501 + 44ILE HG1267518 4.218 8.101 16.625 -0.4476 0.3517 0.8183 + 44ILE CD67519 4.098 8.042 16.781 -0.9942 -0.0334 -0.2799 + 44ILE HD167520 4.009 8.101 16.752 -0.7263 0.8022 0.5686 + 44ILE HD267521 4.147 8.111 16.853 0.8044 -0.7180 -0.7980 + 44ILE HD367522 4.065 7.953 16.840 -1.0282 -0.3305 -0.7427 + 44ILE C67523 4.515 7.869 16.827 0.4894 0.2853 -0.6357 + 44ILE O67524 4.500 7.829 16.938 0.1223 0.4817 0.3869 + 45ALA N67525 4.620 7.838 16.747 -0.0932 -0.1699 -1.1511 + 45ALA HN67526 4.628 7.880 16.657 2.2598 -2.8047 -2.3521 + 45ALA CA67527 4.731 7.753 16.783 -0.0854 -0.7054 -0.4300 + 45ALA HA67528 4.690 7.654 16.799 -0.7636 -0.2860 0.5212 + 45ALA CB67529 4.830 7.743 16.667 0.0750 -0.2160 -0.2706 + 45ALA HB167530 4.878 7.843 16.657 0.9058 -0.5891 -0.1007 + 45ALA HB267531 4.783 7.731 16.568 1.3504 -0.2601 -0.8899 + 45ALA HB367532 4.908 7.666 16.686 1.9011 0.9151 -2.6404 + 45ALA C67533 4.801 7.801 16.910 -0.2900 -0.1166 0.2507 + 45ALA O67534 4.825 7.727 17.007 -0.1243 -0.7460 0.2226 + 46THR N67535 4.837 7.930 16.919 -0.0635 0.7653 -0.7874 + 46THR HN67536 4.829 7.990 16.839 0.8765 1.8554 -0.1148 + 46THR CA67537 4.903 7.987 17.036 0.2724 -0.5863 0.1327 + 46THR HA67538 4.986 7.919 17.053 -0.0674 -2.0772 -3.3177 + 46THR CB67539 4.966 8.127 17.016 0.2411 0.0033 0.2257 + 46THR HB67540 4.894 8.212 17.012 -0.9398 -0.9889 -0.6471 + 46THR OG167541 5.042 8.131 16.897 -0.2234 0.2788 -0.0194 + 46THR HG167542 4.978 8.132 16.825 -0.6154 0.1819 0.3258 + 46THR CG267543 5.057 8.158 17.132 0.1510 0.6699 -0.1080 + 46THR HG2167544 5.124 8.239 17.094 0.0132 0.4202 -0.8854 + 46THR HG2267545 5.120 8.078 17.177 1.0561 2.3093 1.7126 + 46THR HG2367546 4.995 8.204 17.212 1.5301 0.1808 1.3054 + 46THR C67547 4.814 7.977 17.157 -0.3875 -0.5026 -0.1166 + 46THR O67548 4.857 7.945 17.268 -0.2928 0.0030 0.0921 + 47LEU N67549 4.684 8.005 17.140 -0.0245 -0.0984 0.3189 + 47LEU HN67550 4.646 8.039 17.055 0.6561 1.0943 0.4692 + 47LEU CA67551 4.583 7.988 17.237 0.5549 0.0678 -0.1240 + 47LEU HA67552 4.601 8.056 17.319 0.3885 0.5004 -0.4416 + 47LEU CB67553 4.440 8.040 17.191 0.0435 0.1441 0.2107 + 47LEU HB167554 4.419 7.985 17.097 -1.2790 -0.1730 0.6691 + 47LEU HB267555 4.449 8.141 17.146 1.5463 -0.7409 -1.5471 + 47LEU CG67556 4.310 8.021 17.276 0.1911 -0.0060 0.4499 + 47LEU HG67557 4.328 8.056 17.380 0.5797 -1.9797 1.0985 + 47LEU CD167558 4.198 8.117 17.225 -0.0281 -0.0213 0.3188 + 47LEU HD1167559 4.178 8.107 17.116 -0.9593 1.2970 0.3478 + 47LEU HD1267560 4.232 8.223 17.231 1.4883 -0.2909 -2.2073 + 47LEU HD1367561 4.103 8.091 17.275 0.1521 -1.2082 0.0835 + 47LEU CD267562 4.250 7.881 17.265 -0.0181 1.2464 -0.0960 + 47LEU HD2167563 4.239 7.851 17.159 0.1572 -0.8095 0.4258 + 47LEU HD2267564 4.150 7.870 17.311 -0.2221 2.6089 -0.1676 + 47LEU HD2367565 4.316 7.803 17.310 -1.8826 -0.6487 -0.4791 + 47LEU C67566 4.574 7.852 17.295 -0.3431 0.4239 -0.1647 + 47LEU O67567 4.571 7.835 17.419 0.6494 -0.1825 -0.2925 + 48LEU N67568 4.575 7.750 17.210 0.2279 -0.4205 0.1608 + 48LEU HN67569 4.563 7.763 17.111 -0.2387 -1.1320 0.1100 + 48LEU CA67570 4.566 7.613 17.247 -0.2228 0.6566 1.1782 + 48LEU HA67571 4.485 7.607 17.318 -0.9896 -1.7001 0.1998 + 48LEU CB67572 4.534 7.523 17.122 -0.8552 0.5972 -0.0903 + 48LEU HB167573 4.528 7.417 17.155 -0.5904 0.5692 -0.1256 + 48LEU HB267574 4.615 7.537 17.047 0.0579 -0.4890 0.6643 + 48LEU CG67575 4.396 7.547 17.058 -0.0748 0.3711 0.6336 + 48LEU HG67576 4.390 7.655 17.035 1.0464 0.3342 0.0984 + 48LEU CD167577 4.391 7.469 16.916 0.0680 -0.2316 -0.4722 + 48LEU HD1167578 4.475 7.505 16.851 1.3936 -0.6521 0.9412 + 48LEU HD1267579 4.291 7.486 16.872 -0.3925 -0.4399 0.4744 + 48LEU HD1367580 4.400 7.360 16.933 0.2633 -0.2586 -0.7338 + 48LEU CD267581 4.281 7.503 17.147 -0.5463 0.6011 0.2791 + 48LEU HD2167582 4.297 7.395 17.163 -1.0043 0.1267 -2.0943 + 48LEU HD2267583 4.181 7.521 17.103 -1.0349 -0.9200 0.7039 + 48LEU HD2367584 4.279 7.555 17.245 0.9605 -1.7216 1.6332 + 48LEU C67585 4.687 7.564 17.320 -0.2136 -0.3083 -0.1336 + 48LEU O67586 4.671 7.502 17.426 0.5397 -0.0349 -0.3937 + 49PHE N67587 4.807 7.600 17.261 -0.7051 -0.0030 -0.8076 + 49PHE HN67588 4.801 7.658 17.180 -3.2658 1.9991 0.6768 + 49PHE CA67589 4.941 7.576 17.319 -0.0008 0.6119 -0.3221 + 49PHE HA67590 4.942 7.471 17.342 1.5902 0.6791 -0.0100 + 49PHE CB67591 5.050 7.651 17.234 -0.0295 0.0201 0.0092 + 49PHE HB167592 5.025 7.759 17.233 -0.2214 -0.0220 0.2076 + 49PHE HB267593 5.071 7.615 17.131 2.2103 0.9807 0.0835 + 49PHE CG67594 5.190 7.637 17.291 -0.2463 -0.4048 0.8947 + 49PHE CD167595 5.242 7.514 17.324 0.1105 -0.2429 -0.1547 + 49PHE HD167596 5.179 7.428 17.307 -3.2690 2.0336 -0.0607 + 49PHE CE167597 5.368 7.512 17.381 -0.4719 -0.9158 0.0274 + 49PHE HE167598 5.420 7.421 17.410 1.1104 -0.3248 -0.8028 + 49PHE CZ67599 5.440 7.630 17.410 0.2965 -0.5042 -0.0253 + 49PHE HZ67600 5.537 7.633 17.455 -0.0571 -0.4599 0.7466 + 49PHE CD267601 5.266 7.757 17.302 0.4054 -0.6540 1.0754 + 49PHE HD267602 5.218 7.848 17.269 -0.3176 -1.3194 0.2216 + 49PHE CE267603 5.385 7.753 17.375 0.4163 0.1847 0.7215 + 49PHE HE267604 5.436 7.841 17.410 -0.3840 0.0358 2.3323 + 49PHE C67605 4.944 7.623 17.460 -0.3760 -0.5239 0.1924 + 49PHE O67606 4.963 7.540 17.549 0.3290 -0.0464 -0.2784 + 50LEU N67607 4.909 7.753 17.489 0.1553 0.0645 0.0645 + 50LEU HN67608 4.883 7.812 17.413 -1.8421 0.4584 0.9971 + 50LEU CA67609 4.910 7.812 17.619 -0.2008 -0.3236 -0.2983 + 50LEU HA67610 5.007 7.784 17.658 0.4322 1.0404 -0.8260 + 50LEU CB67611 4.899 7.967 17.622 0.8089 0.1042 -0.8541 + 50LEU HB167612 4.830 7.994 17.705 -0.2002 -2.1801 -0.8781 + 50LEU HB267613 4.839 7.998 17.534 0.1195 -1.5665 -1.0110 + 50LEU CG67614 5.022 8.048 17.632 0.3858 0.6621 -0.1509 + 50LEU HG67615 4.987 8.151 17.655 -3.3991 -0.2884 -0.8406 + 50LEU CD167616 5.123 7.994 17.742 0.5141 0.2187 0.2168 + 50LEU HD1167617 5.075 7.974 17.840 2.2577 -3.3624 0.5118 + 50LEU HD1267618 5.197 8.075 17.762 1.7971 -0.4290 -1.6062 + 50LEU HD1367619 5.185 7.909 17.704 -1.0135 -1.1831 0.7572 + 50LEU CD267620 5.104 8.050 17.506 -0.0094 0.0547 0.2290 + 50LEU HD2167621 5.041 8.076 17.418 -0.4977 0.4500 0.6893 + 50LEU HD2267622 5.140 7.946 17.493 -2.4103 -0.6840 -0.9609 + 50LEU HD2367623 5.182 8.129 17.512 0.3725 -0.2530 -0.5586 + 50LEU C67624 4.823 7.751 17.729 0.1201 -0.1361 -0.1543 + 50LEU O67625 4.858 7.727 17.845 0.1304 -0.9663 -0.0123 + 51TYR N67626 4.694 7.724 17.693 -0.2504 -0.2937 0.6820 + 51TYR HN67627 4.663 7.744 17.600 0.1371 -0.6508 0.4714 + 51TYR CA67628 4.600 7.660 17.776 -0.3493 0.3688 0.1843 + 51TYR HA67629 4.594 7.725 17.862 -0.3638 2.7770 -1.5303 + 51TYR CB67630 4.468 7.661 17.703 0.5406 -0.5280 -0.0390 + 51TYR HB167631 4.482 7.622 17.601 1.8356 -3.7915 1.2631 + 51TYR HB267632 4.425 7.763 17.689 1.9253 -0.0025 -0.5602 + 51TYR CG67633 4.367 7.575 17.770 -0.2745 0.8384 -0.2158 + 51TYR CD167634 4.323 7.599 17.904 0.2009 0.3318 -0.5136 + 51TYR HD167635 4.350 7.687 17.961 0.6793 0.7979 -1.4396 + 51TYR CE167636 4.235 7.512 17.972 -0.2771 0.3813 0.3532 + 51TYR HE167637 4.201 7.538 18.071 -2.0537 -1.8690 0.4219 + 51TYR CZ67638 4.194 7.391 17.910 -0.9294 -0.3941 -0.1773 + 51TYR OH67639 4.104 7.321 17.986 -0.2404 -0.2147 -0.1350 + 51TYR HH67640 4.064 7.258 17.925 0.2560 -0.3481 -0.3325 + 51TYR CD267641 4.325 7.454 17.708 -0.6125 0.3803 0.2657 + 51TYR HD267642 4.360 7.436 17.607 0.8013 -0.3855 0.8516 + 51TYR CE267643 4.243 7.363 17.784 0.3214 -0.4742 0.3242 + 51TYR HE267644 4.214 7.270 17.736 0.0532 0.8449 -2.2087 + 51TYR C67645 4.650 7.514 17.815 0.4536 -0.5173 0.1203 + 51TYR O67646 4.650 7.479 17.932 -0.2715 0.2896 0.3789 + 52VAL N67647 4.696 7.429 17.718 0.2092 -0.5299 -0.1434 + 52VAL HN67648 4.705 7.459 17.623 -2.2621 1.5628 0.1634 + 52VAL CA67649 4.741 7.296 17.760 -0.4742 -0.0554 -0.7406 + 52VAL HA67650 4.657 7.242 17.801 0.4572 -0.6565 0.4093 + 52VAL CB67651 4.781 7.208 17.639 0.1427 -0.4005 0.2261 + 52VAL HB67652 4.839 7.272 17.569 -1.0367 -0.2407 -0.6493 + 52VAL CG167653 4.863 7.084 17.678 0.1982 0.5406 -0.4425 + 52VAL HG1167654 4.796 7.017 17.735 0.2598 0.0972 -0.8886 + 52VAL HG1267655 4.949 7.103 17.745 -0.6230 -1.3169 1.2557 + 52VAL HG1367656 4.890 7.032 17.583 -2.8598 -0.2401 -1.0030 + 52VAL CG267657 4.655 7.167 17.553 -0.3875 0.3464 -0.5539 + 52VAL HG2167658 4.681 7.100 17.469 0.3994 -0.2861 0.1823 + 52VAL HG2267659 4.611 7.258 17.506 -2.3888 -0.7517 -0.9269 + 52VAL HG2367660 4.578 7.123 17.620 -0.2187 1.1710 0.2139 + 52VAL C67661 4.859 7.300 17.856 -0.5441 0.1603 -0.0187 + 52VAL O67662 4.868 7.221 17.948 0.4520 -0.3991 -0.1940 + 53THR N67663 4.962 7.383 17.828 0.1622 -0.6084 0.6383 + 53THR HN67664 4.950 7.446 17.752 2.3663 -0.2625 0.5028 + 53THR CA67665 5.093 7.380 17.890 0.2958 -0.2990 0.5693 + 53THR HA67666 5.129 7.278 17.889 -1.0533 -0.7885 -0.1813 + 53THR CB67667 5.192 7.452 17.805 0.0802 0.2818 -0.5854 + 53THR HB67668 5.290 7.457 17.857 0.9016 0.8583 -2.1392 + 53THR OG167669 5.152 7.588 17.791 -0.0068 0.4285 0.4384 + 53THR HG167670 5.125 7.597 17.699 0.4521 -1.4677 0.0835 + 53THR CG267671 5.224 7.393 17.669 -0.1117 0.0912 -0.1931 + 53THR HG2167672 5.282 7.299 17.683 -0.4062 0.0079 0.5375 + 53THR HG2267673 5.283 7.465 17.610 0.5022 -1.1017 -1.0818 + 53THR HG2367674 5.137 7.363 17.606 0.5755 0.6904 -1.4694 + 53THR C67675 5.074 7.434 18.032 0.5680 0.3131 -0.2522 + 53THR O67676 5.119 7.371 18.126 0.4263 -0.6359 -0.3556 + 54VAL N67677 4.995 7.546 18.053 -0.5372 0.0448 0.2720 + 54VAL HN67678 4.973 7.606 17.976 2.9615 0.9862 -0.1575 + 54VAL CA67679 4.983 7.600 18.186 0.1177 0.7750 -0.3802 + 54VAL HA67680 5.082 7.602 18.229 0.9182 -0.5282 -2.0034 + 54VAL CB67681 4.945 7.742 18.167 0.4137 0.2604 -0.4704 + 54VAL HB67682 4.857 7.752 18.100 -1.3285 2.1829 1.9172 + 54VAL CG167683 4.915 7.808 18.298 0.1067 0.0089 0.1067 + 54VAL HG1167684 4.997 7.824 18.372 -0.7244 -1.8457 1.5293 + 54VAL HG1267685 4.837 7.749 18.350 -1.0420 -0.7814 -2.3555 + 54VAL HG1367686 4.863 7.905 18.280 0.1030 -0.0374 -0.1294 + 54VAL CG267687 5.058 7.822 18.101 -0.0404 -0.2636 1.0311 + 54VAL HG2167688 5.035 7.929 18.115 1.3113 0.3341 -0.9566 + 54VAL HG2267689 5.055 7.802 17.992 -0.0849 4.2877 0.0250 + 54VAL HG2367690 5.159 7.794 18.137 0.9480 0.2786 -1.1548 + 54VAL C67691 4.879 7.515 18.270 -0.0249 -0.2620 -0.0292 + 54VAL O67692 4.888 7.495 18.389 -0.4147 0.7273 -0.7500 + 55ALA N67693 4.766 7.461 18.208 -0.4629 0.0604 0.4132 + 55ALA HN67694 4.752 7.452 18.110 -1.7101 -2.9528 0.7583 + 55ALA CA67695 4.675 7.380 18.282 -0.3773 -0.5603 -0.0920 + 55ALA HA67696 4.640 7.438 18.367 -0.7724 -0.7339 -0.1358 + 55ALA CB67697 4.551 7.345 18.189 0.3079 -0.2888 -0.4260 + 55ALA HB167698 4.572 7.294 18.093 0.1257 -2.5500 0.6666 + 55ALA HB267699 4.506 7.437 18.145 1.2925 0.4482 0.0694 + 55ALA HB367700 4.473 7.294 18.249 0.6218 0.8758 1.0385 + 55ALA C67701 4.751 7.258 18.329 0.7374 0.1408 0.2896 + 55ALA O67702 4.734 7.207 18.441 -0.0121 0.0543 0.0059 + 56THR N67703 4.841 7.197 18.245 0.0119 -0.6029 0.2472 + 56THR HN67704 4.862 7.242 18.159 4.1840 -0.3692 1.1958 + 56THR CA67705 4.934 7.099 18.287 0.0919 -0.4648 -0.5212 + 56THR HA67706 4.877 7.015 18.323 -1.3764 1.1648 1.2613 + 56THR CB67707 5.035 7.049 18.187 0.2419 -0.4916 0.0116 + 56THR HB67708 5.106 7.130 18.158 0.9511 -0.6250 1.3421 + 56THR OG167709 4.969 7.013 18.067 -0.8917 0.3138 -0.2725 + 56THR HG167710 4.915 7.082 18.027 0.8193 0.3591 -2.7818 + 56THR CG267711 5.110 6.924 18.237 -0.0706 -0.0448 0.1735 + 56THR HG2167712 5.164 6.882 18.149 2.0504 2.4601 0.1552 + 56THR HG2267713 5.047 6.851 18.292 0.5218 0.3731 1.4403 + 56THR HG2367714 5.182 6.955 18.315 0.6761 2.3305 -1.3368 + 56THR C67715 5.022 7.146 18.408 0.5785 0.1560 0.3462 + 56THR O67716 5.045 7.074 18.505 0.1925 0.1274 0.1502 + 57VAL N67717 5.087 7.265 18.403 -0.7489 -0.6320 -0.3609 + 57VAL HN67718 5.094 7.307 18.313 0.4522 -0.7328 -0.3284 + 57VAL CA67719 5.182 7.309 18.509 0.1410 -0.0819 0.1056 + 57VAL HA67720 5.247 7.225 18.528 -1.8872 -2.0891 -1.2753 + 57VAL CB67721 5.257 7.437 18.476 0.8345 0.0960 0.6625 + 57VAL HB67722 5.191 7.510 18.425 1.2940 -2.0394 -3.4459 + 57VAL CG167723 5.320 7.501 18.606 0.3760 -0.0974 -0.5801 + 57VAL HG1167724 5.392 7.582 18.582 2.3478 -1.5512 0.1226 + 57VAL HG1267725 5.387 7.432 18.662 0.2227 1.2956 1.4404 + 57VAL HG1367726 5.247 7.544 18.678 2.0188 1.8428 0.0339 + 57VAL CG267727 5.363 7.401 18.372 0.1949 -0.1125 0.0935 + 57VAL HG2167728 5.432 7.326 18.416 -0.7030 -0.5056 0.8407 + 57VAL HG2267729 5.410 7.500 18.350 -0.7215 0.9361 2.5537 + 57VAL HG2367730 5.312 7.356 18.284 -0.7695 0.4812 0.3396 + 57VAL C67731 5.111 7.325 18.642 -0.0403 0.2683 0.3118 + 57VAL O67732 5.153 7.271 18.747 -0.3952 0.6239 -0.0044 + 58ILE N67733 4.986 7.389 18.636 0.6772 0.3545 -0.5097 + 58ILE HN67734 4.957 7.441 18.557 -4.8409 0.4324 1.1590 + 58ILE CA67735 4.896 7.404 18.752 -0.2751 -0.2914 -1.1112 + 58ILE HA67736 4.955 7.453 18.828 -0.5330 -0.5718 -0.7237 + 58ILE CB67737 4.780 7.504 18.731 -0.1439 -0.1718 0.4776 + 58ILE HB67738 4.724 7.479 18.639 -0.2981 0.1637 0.4797 + 58ILE CG267739 4.693 7.514 18.858 0.5470 0.3030 -0.2690 + 58ILE HG2167740 4.689 7.418 18.914 -2.4996 0.5505 0.1005 + 58ILE HG2267741 4.586 7.520 18.830 0.2238 -0.9522 0.5964 + 58ILE HG2367742 4.711 7.594 18.933 0.7418 -0.8737 0.9939 + 58ILE CG167743 4.835 7.652 18.707 -0.3832 -0.3986 -0.8622 + 58ILE HG1167744 4.750 7.723 18.706 1.4558 1.9903 1.0848 + 58ILE HG1267745 4.884 7.648 18.607 -0.8020 -1.3654 -1.0477 + 58ILE CD67746 4.931 7.702 18.816 -0.5949 0.1238 0.1167 + 58ILE HD167747 4.953 7.811 18.811 -2.0096 0.4258 0.0621 + 58ILE HD267748 5.029 7.651 18.806 -0.0014 0.9621 1.4372 + 58ILE HD367749 4.887 7.677 18.915 0.7639 -3.8290 -0.1242 + 58ILE C67750 4.864 7.267 18.810 0.0628 0.4005 -0.5310 + 58ILE O67751 4.860 7.246 18.931 0.7571 -0.2874 -0.7954 + 59GLY N67752 4.849 7.172 18.720 0.5342 -0.0913 0.4001 + 59GLY HN67753 4.841 7.202 18.625 -2.4831 -0.0588 0.5635 + 59GLY CA67754 4.809 7.037 18.740 0.2329 -0.2440 -0.0242 + 59GLY HA167755 4.787 6.990 18.646 2.5942 0.1414 -0.8376 + 59GLY HA267756 4.726 7.023 18.807 0.8667 -3.9920 0.1784 + 59GLY C67757 4.908 6.950 18.806 -0.4618 0.3736 -0.3835 + 59GLY O67758 4.870 6.861 18.880 -0.2914 0.3043 -0.4680 + 60HSD N67759 5.037 6.969 18.775 -0.2511 -0.2572 -0.3848 + 60HSD HN67760 5.062 7.016 18.691 0.2267 0.3543 0.0869 + 60HSD CA67761 5.144 6.912 18.852 0.1277 0.2686 -0.4451 + 60HSD HA67762 5.124 6.806 18.854 -1.1834 0.4992 -0.7158 + 60HSD CB67763 5.278 6.938 18.769 0.3462 -0.4641 0.6442 + 60HSD HB167764 5.271 7.045 18.740 -0.5301 -0.5800 0.3980 + 60HSD HB267765 5.262 6.869 18.683 0.1144 -0.1527 0.4345 + 60HSD ND167766 5.443 6.796 18.900 -0.0034 -0.2198 -0.5703 + 60HSD HD167767 5.396 6.708 18.902 2.1527 -1.4295 -0.2662 + 60HSD CG67768 5.412 6.915 18.833 0.4805 0.0729 -0.5746 + 60HSD CE167769 5.566 6.819 18.960 0.2490 -0.5720 0.8687 + 60HSD HE167770 5.610 6.744 19.025 -2.2062 -0.9502 2.2143 + 60HSD NE267771 5.616 6.943 18.932 0.8764 0.3194 0.4661 + 60HSD CD267772 5.517 7.000 18.851 0.4196 -0.2695 -0.6658 + 60HSD HD267773 5.526 7.106 18.832 1.0536 -0.4358 -1.3576 + 60HSD C67774 5.159 6.983 18.991 -1.1237 -0.3315 0.0224 + 60HSD O67775 5.186 6.921 19.098 -0.3814 -0.3226 0.0852 + 61LYS N67776 5.149 7.119 18.997 -0.6934 0.3397 0.2634 + 61LYS HN67777 5.132 7.181 18.921 0.1617 1.6719 1.1345 + 61LYS CA67778 5.168 7.185 19.124 -0.1961 -0.1963 -0.2192 + 61LYS HA67779 5.259 7.139 19.158 -0.5837 -0.3075 0.6990 + 61LYS CB67780 5.200 7.341 19.111 0.2319 -0.6444 0.9020 + 61LYS HB167781 5.215 7.383 19.213 0.6777 3.2983 -0.5900 + 61LYS HB267782 5.116 7.386 19.052 0.7894 -2.1518 -1.1521 + 61LYS CG67783 5.333 7.357 19.042 -0.1397 0.5684 0.3101 + 61LYS HG167784 5.320 7.326 18.936 -1.0823 0.4729 0.4458 + 61LYS HG267785 5.401 7.279 19.083 -0.2527 0.1415 -0.2958 + 61LYS CD67786 5.396 7.499 19.052 0.0071 -0.2258 0.0388 + 61LYS HD167787 5.382 7.536 19.156 1.8042 -1.4382 0.7559 + 61LYS HD267788 5.333 7.567 18.991 -2.2080 -1.2775 1.0288 + 61LYS CE67789 5.537 7.515 18.996 -1.1462 0.8951 0.6470 + 61LYS HE167790 5.574 7.620 18.992 -0.2775 0.6068 0.9483 + 61LYS HE267791 5.531 7.474 18.893 -2.7509 0.5243 0.8693 + 61LYS NZ67792 5.645 7.438 19.071 -0.4799 -0.2146 1.3812 + 61LYS HZ167793 5.697 7.495 19.140 1.5065 -0.3264 0.0500 + 61LYS HZ267794 5.719 7.392 19.015 -2.1968 -0.8740 -0.4826 + 61LYS HZ367795 5.606 7.354 19.120 3.7860 -3.4812 -0.1655 + 61LYS C67796 5.068 7.161 19.231 -0.1350 0.0564 0.3258 + 61LYS O67797 5.093 7.168 19.349 -0.4349 -0.5626 -0.1951 + 62LYS N67798 4.945 7.148 19.190 0.1795 0.4848 0.2054 + 62LYS HN67799 4.920 7.151 19.093 0.4644 -1.1881 0.0515 + 62LYS CA67800 4.839 7.142 19.288 0.0653 -0.1920 -0.5517 + 62LYS HA67801 4.849 7.216 19.365 0.5753 -1.1703 0.3401 + 62LYS CB67802 4.711 7.175 19.222 -0.3282 -0.7159 1.3613 + 62LYS HB167803 4.731 7.269 19.168 1.4326 -0.8163 1.7929 + 62LYS HB267804 4.623 7.202 19.284 -0.7223 -1.3865 1.1090 + 62LYS CG67805 4.665 7.072 19.123 0.4465 -0.3349 -0.0471 + 62LYS HG167806 4.620 6.998 19.192 1.1858 -1.2791 -0.5480 + 62LYS HG267807 4.750 7.027 19.067 0.1037 0.5447 -1.3175 + 62LYS CD67808 4.554 7.123 19.023 -0.4295 0.4111 -0.0564 + 62LYS HD167809 4.528 7.037 18.957 0.6986 1.2905 -1.7199 + 62LYS HD267810 4.599 7.198 18.955 1.2557 0.7293 1.3516 + 62LYS CE67811 4.415 7.166 19.089 -0.0553 -0.3877 -0.0393 + 62LYS HE167812 4.341 7.204 19.015 -0.3651 0.7419 0.8210 + 62LYS HE267813 4.446 7.251 19.154 0.6239 0.0214 -0.8684 + 62LYS NZ67814 4.343 7.070 19.175 0.8217 -0.4064 -0.7554 + 62LYS HZ167815 4.393 7.057 19.265 0.5472 -0.5386 -0.6219 + 62LYS HZ267816 4.335 6.973 19.136 1.3995 -0.9001 0.3067 + 62LYS HZ367817 4.247 7.106 19.193 0.1736 -1.4518 -1.9591 + 62LYS C67818 4.830 7.004 19.357 0.1872 0.1840 -0.1249 + 62LYS O67819 4.768 6.993 19.466 0.0760 0.5762 0.5448 + 63ASN N67820 4.893 6.889 19.306 0.4421 0.1475 0.2440 + 63ASN HN67821 4.956 6.899 19.229 -0.6764 2.3530 -0.4771 + 63ASN CA67822 4.894 6.757 19.362 0.2750 -0.2493 -0.1570 + 63ASN HA67823 4.813 6.738 19.430 0.9869 -3.2687 -0.0198 + 63ASN CB67824 4.884 6.657 19.237 -0.0321 0.1544 -0.1099 + 63ASN HB167825 4.969 6.679 19.169 1.8664 2.0238 2.6711 + 63ASN HB267826 4.793 6.682 19.179 -0.2653 0.7192 0.4828 + 63ASN CG67827 4.888 6.509 19.267 0.4863 0.0856 -0.0386 + 63ASN OD167828 4.903 6.470 19.386 -0.6843 -0.3853 0.6825 + 63ASN ND267829 4.852 6.421 19.173 0.1761 -0.2320 1.0493 + 63ASN HD2167830 4.807 6.336 19.202 -2.4313 -0.2638 -2.3849 + 63ASN HD2267831 4.832 6.460 19.083 1.5048 -1.5983 0.1224 + 63ASN C67832 5.020 6.744 19.449 -0.4144 0.1164 -0.2316 + 63ASN O67833 5.127 6.796 19.420 0.2685 0.1778 0.7801 + 64GLN N67834 5.006 6.673 19.561 0.3152 -0.0350 -0.1712 + 64GLN HN67835 4.938 6.600 19.568 -1.1222 0.8926 -3.0348 + 64GLN CA67836 5.106 6.667 19.673 -0.2796 0.6693 -0.1284 + 64GLN HA67837 5.199 6.718 19.654 1.3830 -1.5231 1.5873 + 64GLN CB67838 5.043 6.724 19.800 -0.1415 0.0091 -0.4066 + 64GLN HB167839 5.117 6.729 19.883 -1.5365 1.8887 0.7777 + 64GLN HB267840 4.953 6.663 19.824 -2.2347 1.8974 -2.8851 + 64GLN CG67841 4.985 6.870 19.775 -0.3718 -0.6289 0.0644 + 64GLN HG167842 4.952 6.916 19.870 0.6240 2.4741 -0.9695 + 64GLN HG267843 4.904 6.872 19.698 -1.0029 1.3989 0.7031 + 64GLN CD67844 5.094 6.971 19.742 -0.2856 -0.3055 0.2032 + 64GLN OE167845 5.180 7.004 19.825 -1.2035 -0.4931 0.4647 + 64GLN NE267846 5.094 7.031 19.616 -0.4265 0.3041 0.0759 + 64GLN HE2167847 5.168 7.094 19.594 -0.4580 -0.1415 -1.3962 + 64GLN HE2267848 5.028 6.991 19.552 0.2116 -0.6123 -0.0305 + 64GLN C67849 5.156 6.524 19.701 0.2537 0.4888 -0.2878 + 64GLN O67850 5.208 6.492 19.807 -0.0585 0.0625 -0.2211 + 65ASP N67851 5.135 6.429 19.605 -0.8754 0.0987 0.0051 + 65ASP HN67852 5.085 6.461 19.525 -1.5641 1.8436 1.0598 + 65ASP CA67853 5.181 6.285 19.612 -0.3135 -0.2598 0.3840 + 65ASP HA67854 5.198 6.245 19.710 -0.2687 -0.8583 0.1382 + 65ASP CB67855 5.088 6.193 19.536 0.2724 -0.2896 0.1461 + 65ASP HB167856 5.128 6.089 19.532 0.1173 -0.4262 1.6508 + 65ASP HB267857 5.061 6.232 19.435 0.4379 -1.4157 -0.3575 + 65ASP CG67858 4.947 6.161 19.604 -0.3829 0.1029 -0.3010 + 65ASP OD167859 4.858 6.099 19.541 0.2982 -0.0394 0.6419 + 65ASP OD267860 4.930 6.204 19.720 0.4088 -0.2082 -0.1586 + 65ASP C67861 5.322 6.268 19.556 -0.0519 0.5696 0.5325 + 65ASP O67862 5.362 6.340 19.468 0.1416 0.0174 0.5429 + 66ALA N67863 5.392 6.166 19.610 -0.3938 0.2699 -0.2136 + 66ALA HN67864 5.365 6.123 19.696 2.5348 1.1758 1.2783 + 66ALA CA67865 5.508 6.105 19.549 0.3871 -0.1201 0.5447 + 66ALA HA67866 5.575 6.188 19.531 -0.9774 1.0069 0.4551 + 66ALA CB67867 5.581 6.022 19.652 -0.3815 0.1822 -0.7405 + 66ALA HB167868 5.632 6.081 19.731 0.4016 -0.9321 -0.3874 + 66ALA HB267869 5.664 5.976 19.595 -2.3906 -2.3672 -1.8454 + 66ALA HB367870 5.519 5.947 19.706 1.7476 -1.0252 0.1392 + 66ALA C67871 5.473 6.028 19.424 -0.1420 0.3188 -0.3268 + 66ALA O67872 5.422 5.919 19.410 0.2087 0.7590 0.0586 + 67CYS N67873 5.475 6.101 19.315 0.0843 -0.4597 -0.2516 + 67CYS HN67874 5.524 6.187 19.319 -0.8026 0.0759 -0.6855 + 67CYS CA67875 5.415 6.069 19.184 -0.2145 0.1328 0.0061 + 67CYS HA67876 5.422 6.165 19.134 1.8857 1.7798 3.1622 + 67CYS CB67877 5.503 5.972 19.102 -0.0229 0.1203 -0.8095 + 67CYS HB167878 5.460 5.960 19.001 -1.0114 0.2626 -0.4152 + 67CYS HB267879 5.500 5.870 19.146 -1.9417 -0.4086 -2.0379 + 67CYS SG67880 5.676 6.020 19.076 -0.5928 -0.1283 0.0980 + 67CYS HG167881 5.701 5.950 18.967 0.0119 2.3389 -1.4401 + 67CYS C67882 5.267 6.030 19.176 0.7581 0.2315 -0.1542 + 67CYS O67883 5.231 5.920 19.141 -0.7534 0.5786 0.0812 + 68GLY N67884 5.176 6.125 19.201 0.1489 0.0023 0.1767 + 68GLY HN67885 5.209 6.211 19.238 -0.7235 -0.6039 2.4958 + 68GLY CA67886 5.039 6.119 19.154 0.1453 -0.0996 -0.1782 + 68GLY HA167887 4.976 6.178 19.218 -0.0486 -0.8527 0.3408 + 68GLY HA267888 5.002 6.018 19.147 -0.1821 0.0348 -0.3914 + 68GLY C67889 5.019 6.180 19.020 0.1729 -0.1297 0.5733 + 68GLY O67890 4.949 6.127 18.933 -0.1388 0.1707 -0.0638 + 69GLY N67891 5.070 6.298 19.001 -0.4776 -0.5438 0.1473 + 69GLY HN67892 5.138 6.336 19.064 -1.1593 0.1628 0.4773 + 69GLY CA67893 5.055 6.366 18.871 0.0468 -0.3006 0.0812 + 69GLY HA167894 5.094 6.465 18.883 -1.9769 0.4879 0.5863 + 69GLY HA267895 4.953 6.366 18.834 -0.2643 1.5239 0.8443 + 69GLY C67896 5.148 6.309 18.766 0.9153 -0.4859 0.4921 + 69GLY O67897 5.210 6.206 18.786 -0.3963 0.7249 0.1250 + 70VAL N67898 5.163 6.383 18.658 -0.7024 -0.5557 -0.5617 + 70VAL HN67899 5.116 6.470 18.650 -1.4277 -0.9722 -0.9597 + 70VAL CA67900 5.247 6.340 18.544 0.1919 -0.5506 0.2904 + 70VAL HA67901 5.251 6.232 18.537 -0.6567 -0.6361 0.9309 + 70VAL CB67902 5.199 6.390 18.406 -0.2035 -0.2807 0.3146 + 70VAL HB67903 5.270 6.355 18.328 -0.4690 -0.9873 0.3788 + 70VAL CG167904 5.055 6.350 18.375 -0.3370 -0.2230 -0.1049 + 70VAL HG1167905 5.049 6.241 18.358 -0.2161 -0.1969 -0.3141 + 70VAL HG1267906 5.014 6.404 18.288 1.3453 -1.3491 -1.6613 + 70VAL HG1367907 4.996 6.375 18.466 -0.7129 -0.2335 -0.3463 + 70VAL CG267908 5.217 6.544 18.403 0.3552 0.2894 -0.5101 + 70VAL HG2167909 5.322 6.583 18.402 0.4011 0.1647 -0.6048 + 70VAL HG2267910 5.161 6.595 18.484 1.4070 1.0065 -0.2127 + 70VAL HG2367911 5.171 6.577 18.308 -2.0718 0.3521 0.6237 + 70VAL C67912 5.392 6.374 18.561 -1.0496 0.0280 -0.4187 + 70VAL O67913 5.481 6.342 18.484 -0.4059 -0.3479 0.0747 + 71GLY N67914 5.427 6.455 18.664 0.5350 0.1836 -0.2823 + 71GLY HN67915 5.355 6.475 18.731 0.6745 -1.1323 0.2895 + 71GLY CA67916 5.563 6.500 18.699 0.2531 -0.7077 0.6560 + 71GLY HA167917 5.640 6.425 18.698 1.6317 0.6322 1.6934 + 71GLY HA267918 5.548 6.528 18.802 0.7848 -1.2310 0.8823 + 71GLY C67919 5.605 6.619 18.619 0.2082 -0.2779 0.3658 + 71GLY O67920 5.531 6.679 18.543 0.1197 0.1136 -0.0098 + 72LEU N67921 5.729 6.666 18.649 0.4813 -0.2555 0.0026 + 72LEU HN67922 5.775 6.618 18.724 -0.2947 -1.3909 -0.2257 + 72LEU CA67923 5.793 6.766 18.575 -0.8767 -0.2190 -0.9686 + 72LEU HA67924 5.727 6.852 18.577 2.2867 2.4003 0.9576 + 72LEU CB67925 5.925 6.816 18.652 0.2435 -0.3487 -0.0628 + 72LEU HB167926 6.008 6.742 18.644 0.8145 0.3205 -0.4076 + 72LEU HB267927 5.914 6.829 18.762 -0.2285 1.9587 -0.3195 + 72LEU CG67928 5.978 6.951 18.606 -0.0876 0.0714 -0.1799 + 72LEU HG67929 5.984 6.951 18.496 -2.4751 0.7968 -0.3775 + 72LEU CD167930 5.869 7.061 18.633 -0.9292 -0.2777 -0.0657 + 72LEU HD1167931 5.907 7.164 18.616 0.0699 -1.0156 -2.9779 + 72LEU HD1267932 5.815 7.048 18.729 0.0662 -0.4527 0.4836 + 72LEU HD1367933 5.797 7.045 18.550 -2.0577 1.3445 0.5507 + 72LEU CD267934 6.113 6.976 18.663 -0.5594 0.0719 0.3740 + 72LEU HD2167935 6.101 7.027 18.761 -0.3697 1.0364 -0.0943 + 72LEU HD2267936 6.154 7.042 18.584 0.0199 -1.2524 -0.4600 + 72LEU HD2367937 6.172 6.882 18.671 -2.9889 -1.5564 0.1388 + 72LEU C67938 5.825 6.715 18.433 -0.1651 -0.7042 0.1233 + 72LEU O67939 5.818 6.782 18.334 -0.2031 0.2277 0.1594 + 73LEU N67940 5.855 6.585 18.422 0.3230 0.1044 -0.2990 + 73LEU HN67941 5.868 6.531 18.505 2.4907 2.1554 0.8292 + 73LEU CA67942 5.880 6.521 18.293 0.5677 -0.0739 -0.5163 + 73LEU HA67943 5.968 6.573 18.261 2.1843 -1.9354 0.6740 + 73LEU CB67944 5.919 6.373 18.321 -0.1254 0.2867 0.1805 + 73LEU HB167945 5.831 6.331 18.375 0.2897 0.3023 0.8758 + 73LEU HB267946 6.009 6.372 18.386 0.0403 2.0858 0.0373 + 73LEU CG67947 5.953 6.282 18.201 0.0363 -0.8625 0.3706 + 73LEU HG67948 5.859 6.259 18.147 -0.1272 1.7852 -0.6055 + 73LEU CD167949 6.058 6.354 18.115 0.8988 -0.2555 -0.0946 + 73LEU HD1167950 6.085 6.296 18.024 -0.0012 2.9666 -2.5860 + 73LEU HD1267951 6.139 6.394 18.179 -1.9414 0.7469 3.2080 + 73LEU HD1367952 6.025 6.446 18.062 1.8146 -0.1572 -0.5050 + 73LEU CD267953 6.007 6.150 18.241 0.0575 0.7509 -0.5199 + 73LEU HD2167954 5.995 6.073 18.162 -2.7866 0.8265 -0.2630 + 73LEU HD2267955 5.943 6.102 18.319 1.2165 -2.6320 -1.4533 + 73LEU HD2367956 6.105 6.154 18.292 -0.4558 -2.4470 0.9636 + 73LEU C67957 5.764 6.527 18.191 0.4254 0.0654 -0.4277 + 73LEU O67958 5.775 6.544 18.071 -0.3819 0.1260 -0.6455 + 74GLY N67959 5.645 6.511 18.249 0.7752 -0.1734 -0.0497 + 74GLY HN67960 5.645 6.480 18.344 -0.1864 0.0090 0.0273 + 74GLY CA67961 5.516 6.538 18.180 -0.3930 0.2737 0.0326 + 74GLY HA167962 5.439 6.489 18.237 -0.2171 -0.0556 -0.0102 + 74GLY HA267963 5.511 6.492 18.082 -0.2241 -0.3237 0.3018 + 74GLY C67964 5.482 6.683 18.150 0.4575 0.0109 -0.5523 + 74GLY O67965 5.425 6.712 18.045 -0.2282 0.1908 0.0212 + 75ILE N67966 5.529 6.782 18.232 -0.2675 -0.3057 -0.4099 + 75ILE HN67967 5.586 6.764 18.312 1.0373 -1.8061 -1.6225 + 75ILE CA67968 5.534 6.924 18.188 0.7927 -0.0835 -0.5583 + 75ILE HA67969 5.433 6.949 18.156 1.4108 0.9145 -1.8048 + 75ILE CB67970 5.578 7.022 18.300 0.0569 0.2248 0.2149 + 75ILE HB67971 5.670 6.984 18.350 -0.6870 -0.0480 1.4219 + 75ILE CG267972 5.598 7.167 18.240 -0.0404 0.2878 0.4632 + 75ILE HG2167973 5.685 7.162 18.171 -0.2818 -0.0656 0.1792 + 75ILE HG2267974 5.619 7.242 18.319 -1.8861 -0.5933 1.8785 + 75ILE HG2367975 5.508 7.187 18.179 -0.3790 1.2587 1.2552 + 75ILE CG167976 5.474 7.037 18.418 0.0160 -0.1508 0.1951 + 75ILE HG1167977 5.437 6.935 18.441 -3.4301 1.3339 1.9333 + 75ILE HG1267978 5.387 7.080 18.363 1.3003 0.7701 -1.2158 + 75ILE CD67979 5.512 7.099 18.545 -0.4452 0.2361 -0.0354 + 75ILE HD167980 5.568 7.193 18.522 -2.7279 0.9480 -3.6327 + 75ILE HD267981 5.578 7.025 18.593 0.1895 1.0356 0.3432 + 75ILE HD367982 5.422 7.121 18.607 -0.3290 1.2805 -0.2149 + 75ILE C67983 5.633 6.937 18.070 0.6743 0.3799 -0.2179 + 75ILE O67984 5.600 7.001 17.967 -0.3891 0.5592 -1.0918 + 76ALA N67985 5.748 6.869 18.074 0.4203 0.5056 0.2735 + 76ALA HN67986 5.770 6.820 18.158 -1.3908 2.2298 1.8767 + 76ALA CA67987 5.848 6.870 17.967 -0.7547 -0.1542 -0.3023 + 76ALA HA67988 5.875 6.974 17.960 0.2611 -0.2700 1.2824 + 76ALA CB67989 5.972 6.795 18.013 0.4404 0.3563 0.1282 + 76ALA HB167990 6.062 6.812 17.949 -0.0907 -0.5428 -0.8958 + 76ALA HB267991 5.944 6.687 18.010 -2.7545 1.1110 -0.5974 + 76ALA HB367992 5.993 6.826 18.118 -1.0564 1.5095 0.1077 + 76ALA C67993 5.797 6.830 17.838 -0.1473 0.6419 0.3616 + 76ALA O67994 5.817 6.889 17.734 0.3416 -0.5582 0.0812 + 77TRP N67995 5.723 6.717 17.836 0.7504 0.0734 0.2407 + 77TRP HN67996 5.715 6.658 17.916 4.0490 -1.0389 -0.1082 + 77TRP CA67997 5.647 6.666 17.723 0.2485 -0.5141 0.2339 + 77TRP HA67998 5.694 6.681 17.627 -1.5251 -0.1647 -0.6365 + 77TRP CB67999 5.590 6.525 17.733 -0.1581 0.3970 0.0195 + 77TRP HB168000 5.497 6.516 17.672 -0.9870 -0.8888 1.3937 + 77TRP HB268001 5.555 6.512 17.838 0.9407 2.7764 0.7394 + 77TRP CG68002 5.688 6.426 17.687 0.6924 0.3139 1.2110 + 77TRP CD168003 5.755 6.329 17.752 -0.3904 0.2131 -0.5202 + 77TRP HD168004 5.756 6.308 17.858 1.9778 -0.8787 -0.7020 + 77TRP NE168005 5.834 6.256 17.666 0.2165 0.0308 0.3817 + 77TRP HE168006 5.913 6.201 17.685 0.2422 -0.4661 -1.0603 + 77TRP CE268007 5.822 6.309 17.541 -0.2681 -0.3067 0.3990 + 77TRP CD268008 5.730 6.419 17.547 -0.6828 -0.1766 -0.5513 + 77TRP CE368009 5.698 6.489 17.434 -0.0954 0.0759 -0.4603 + 77TRP HE368010 5.623 6.566 17.436 0.0762 0.2333 1.3736 + 77TRP CZ368011 5.755 6.447 17.317 -0.3592 1.1421 0.8288 + 77TRP HZ368012 5.735 6.510 17.231 0.2409 2.6820 1.7650 + 77TRP CZ268013 5.881 6.274 17.427 -0.4334 -0.4152 -0.2695 + 77TRP HZ268014 5.948 6.189 17.425 -0.6839 -0.6501 -3.5240 + 77TRP CH268015 5.854 6.344 17.314 -0.1428 -1.0638 0.2449 + 77TRP HH268016 5.903 6.316 17.222 0.5350 1.0142 -0.0923 + 77TRP C68017 5.526 6.758 17.681 -0.1281 -0.2317 -0.5137 + 77TRP O68018 5.511 6.781 17.561 0.0358 0.5075 0.4306 + 78ALA N68019 5.449 6.814 17.778 -0.5432 0.0077 -0.9680 + 78ALA HN68020 5.467 6.801 17.875 -1.2754 0.3298 -0.7830 + 78ALA CA68021 5.340 6.896 17.742 -0.2053 -0.6425 -1.1551 + 78ALA HA68022 5.259 6.839 17.698 -1.6097 0.1562 0.2939 + 78ALA CB68023 5.277 6.938 17.870 0.3393 -0.5664 -1.0940 + 78ALA HB168024 5.361 6.997 17.914 1.4117 -1.8482 -1.3382 + 78ALA HB268025 5.256 6.858 17.945 -1.2021 1.2149 0.4842 + 78ALA HB368026 5.190 7.006 17.863 -0.1376 -1.2779 -2.3039 + 78ALA C68027 5.380 7.018 17.649 -0.0925 0.0353 -0.7914 + 78ALA O68028 5.303 7.049 17.553 -0.0885 0.5352 0.2467 + 79PHE N68029 5.493 7.081 17.678 0.2171 -0.1683 0.1643 + 79PHE HN68030 5.545 7.041 17.753 -1.2404 -1.5908 0.4661 + 79PHE CA68031 5.557 7.185 17.596 -0.2190 -0.3252 -0.1102 + 79PHE HA68032 5.477 7.253 17.569 -1.3612 -1.4852 0.2298 + 79PHE CB68033 5.683 7.243 17.667 -0.3633 0.5817 -0.2068 + 79PHE HB168034 5.757 7.291 17.599 0.1691 -0.9762 -0.7729 + 79PHE HB268035 5.739 7.161 17.717 0.0969 0.2933 -1.1726 + 79PHE CG68036 5.630 7.344 17.758 0.0598 0.3789 -1.2546 + 79PHE CD168037 5.592 7.467 17.707 -0.8875 -0.4354 -0.0549 + 79PHE HD168038 5.592 7.472 17.599 -0.1760 2.0720 0.0039 + 79PHE CE168039 5.541 7.572 17.786 -0.3374 0.2946 0.5446 + 79PHE HE168040 5.514 7.667 17.742 -0.0153 0.2334 0.2051 + 79PHE CZ68041 5.540 7.545 17.920 -0.2024 -0.0594 -0.8535 + 79PHE HZ68042 5.508 7.618 17.993 0.7707 -1.8382 1.4737 + 79PHE CD268043 5.632 7.325 17.898 0.6908 -0.0545 1.1312 + 79PHE HD268044 5.643 7.226 17.938 -2.2531 -0.4300 1.2283 + 79PHE CE268045 5.581 7.425 17.980 -0.1254 0.5253 -0.4335 + 79PHE HE268046 5.580 7.410 18.086 -0.7858 -1.2537 -0.6647 + 79PHE C68047 5.598 7.133 17.459 -0.0511 0.0113 -0.5604 + 79PHE O68048 5.561 7.198 17.359 0.3274 0.1322 -0.3856 + 80GLY N68049 5.663 7.014 17.445 -0.4420 -0.0766 -0.6111 + 80GLY HN68050 5.697 6.968 17.527 -1.9906 0.9583 0.6621 + 80GLY CA68051 5.710 6.970 17.315 -0.1349 -0.3333 0.8442 + 80GLY HA168052 5.786 6.896 17.338 0.7462 0.0957 -0.5120 + 80GLY HA268053 5.758 7.053 17.266 -1.2094 -0.9472 -1.3637 + 80GLY C68054 5.611 6.898 17.231 -0.2882 -0.1512 -0.1493 + 80GLY O68055 5.617 6.901 17.105 0.0984 -0.1973 -0.2787 + 81GLY N68056 5.515 6.824 17.293 0.2412 0.8744 0.8009 + 81GLY HN68057 5.503 6.844 17.390 -0.3921 -0.0651 0.9344 + 81GLY CA68058 5.412 6.740 17.233 0.0087 -0.1902 -0.6091 + 81GLY HA168059 5.385 6.673 17.313 -0.3384 0.0241 -0.5464 + 81GLY HA268060 5.463 6.700 17.146 -3.0902 1.4786 -3.4091 + 81GLY C68061 5.303 6.822 17.179 0.0740 0.0788 0.1197 + 81GLY O68062 5.243 6.775 17.082 -0.3338 -0.0383 0.5954 + 82MET N68063 5.269 6.940 17.229 -0.0732 -0.3627 -0.7374 + 82MET HN68064 5.301 6.966 17.320 -2.1140 1.4311 -0.4511 + 82MET CA68065 5.187 7.035 17.164 0.3032 -0.0099 0.3718 + 82MET HA68066 5.100 6.975 17.139 0.1573 -0.7028 2.2879 + 82MET CB68067 5.142 7.146 17.255 0.3089 0.6299 0.3899 + 82MET HB168068 5.112 7.240 17.204 -2.1558 -0.1658 0.2437 + 82MET HB268069 5.228 7.169 17.321 0.3921 1.0451 0.1362 + 82MET CG68070 5.032 7.111 17.359 -0.3575 -0.0913 0.0654 + 82MET HG168071 5.017 7.197 17.428 -0.7193 0.8403 -1.1443 + 82MET HG268072 5.078 7.036 17.427 0.3979 1.3850 1.2477 + 82MET SD68073 4.879 7.057 17.282 0.5811 -0.2971 -0.0041 + 82MET CE68074 4.816 7.215 17.229 0.1665 0.2561 -0.1097 + 82MET HE168075 4.716 7.216 17.182 0.1159 -0.2210 -0.0181 + 82MET HE268076 4.884 7.259 17.151 -0.2677 -1.1148 -1.3018 + 82MET HE368077 4.810 7.284 17.316 -0.9376 0.5473 -0.4114 + 82MET C68078 5.249 7.096 17.039 -0.0092 0.0721 -0.3993 + 82MET O68079 5.183 7.114 16.937 0.0667 -0.1460 0.0213 + 83ILE N68080 5.376 7.141 17.045 -0.0875 0.0901 -0.1794 + 83ILE HN68081 5.430 7.118 17.126 -1.5284 -1.8858 0.2900 + 83ILE CA68082 5.449 7.197 16.928 0.1396 0.0292 -0.1136 + 83ILE HA68083 5.387 7.281 16.899 0.4670 -0.4221 -2.3245 + 83ILE CB68084 5.587 7.239 16.960 0.2308 -0.0982 -0.3611 + 83ILE HB68085 5.634 7.156 17.016 2.3765 0.5309 -1.1549 + 83ILE CG268086 5.670 7.278 16.840 0.2964 -0.3923 0.0427 + 83ILE HG2168087 5.621 7.349 16.770 0.5564 0.2314 0.4854 + 83ILE HG2268088 5.717 7.195 16.783 -0.7527 -2.1706 1.6375 + 83ILE HG2368089 5.749 7.348 16.876 -0.8544 0.3184 1.2486 + 83ILE CG168090 5.575 7.360 17.063 0.1768 0.2836 0.2705 + 83ILE HG1168091 5.677 7.368 17.107 0.0530 -0.3840 0.7039 + 83ILE HG1268092 5.503 7.342 17.145 -2.8265 -0.7820 -2.3954 + 83ILE CD68093 5.541 7.501 17.007 1.3658 -0.0985 -0.0923 + 83ILE HD168094 5.440 7.496 16.963 1.6662 -0.5014 -0.7475 + 83ILE HD268095 5.605 7.542 16.925 0.5564 -0.8472 -1.1175 + 83ILE HD368096 5.548 7.569 17.095 3.6963 2.5468 -2.1325 + 83ILE C68097 5.443 7.103 16.812 -0.2170 0.0675 0.6010 + 83ILE O68098 5.422 7.135 16.694 0.0436 -0.3123 -0.0603 + 84PHE N68099 5.446 6.973 16.840 -0.0365 0.3105 0.2445 + 84PHE HN68100 5.480 6.952 16.931 -1.3670 0.1507 0.7225 + 84PHE CA68101 5.442 6.869 16.729 -0.1412 0.7252 0.4531 + 84PHE HA68102 5.528 6.886 16.665 0.4729 -2.6627 0.1822 + 84PHE CB68103 5.479 6.731 16.793 0.1707 0.0435 -0.9342 + 84PHE HB168104 5.424 6.719 16.889 -0.0256 1.1211 -0.9016 + 84PHE HB268105 5.586 6.732 16.822 -0.1087 -2.4812 0.4855 + 84PHE CG68106 5.461 6.615 16.702 -0.3207 -0.3188 0.5803 + 84PHE CD168107 5.541 6.599 16.593 0.3665 0.4536 0.1930 + 84PHE HD168108 5.610 6.677 16.561 0.4957 0.2448 -0.0461 + 84PHE CE168109 5.535 6.486 16.506 0.0675 -0.1122 0.1200 + 84PHE HE168110 5.593 6.490 16.415 -0.0414 2.9551 0.0532 + 84PHE CZ68111 5.440 6.385 16.536 -0.0145 1.1583 -0.1473 + 84PHE HZ68112 5.424 6.297 16.475 -2.1027 -0.7166 2.8231 + 84PHE CD268113 5.363 6.518 16.730 -0.4961 -0.0942 -0.2954 + 84PHE HD268114 5.299 6.539 16.815 2.7582 1.4028 2.0393 + 84PHE CE268115 5.359 6.402 16.652 0.7332 -0.0706 1.3354 + 84PHE HE268116 5.292 6.323 16.683 0.5578 -1.1387 -1.4594 + 84PHE C68117 5.317 6.869 16.652 0.1383 0.2053 0.8613 + 84PHE O68118 5.312 6.886 16.528 -0.3030 0.1233 0.5693 + 85ILE N68119 5.200 6.863 16.723 -0.0205 -0.8364 -0.2663 + 85ILE HN68120 5.199 6.854 16.823 -2.1469 -1.8138 -0.3115 + 85ILE CA68121 5.070 6.877 16.667 0.0124 -0.6657 0.5142 + 85ILE HA68122 5.053 6.797 16.597 0.6461 0.6613 -1.2380 + 85ILE CB68123 4.968 6.859 16.780 0.1258 -0.3012 0.3887 + 85ILE HB68124 4.995 6.926 16.864 3.4746 -0.6763 -0.2587 + 85ILE CG268125 4.818 6.894 16.739 -0.0063 -0.2482 0.2229 + 85ILE HG2168126 4.756 6.842 16.816 1.4372 -1.7968 0.4091 + 85ILE HG2268127 4.798 6.849 16.640 0.0990 -1.9548 0.9365 + 85ILE HG2368128 4.791 7.001 16.738 2.7484 0.5186 -0.7156 + 85ILE CG168129 4.985 6.718 16.846 -0.1330 0.3474 -0.1506 + 85ILE HG1168130 5.091 6.688 16.847 0.0941 1.1183 0.5986 + 85ILE HG1268131 4.941 6.644 16.776 -1.1390 1.7795 -1.1161 + 85ILE CD68132 4.928 6.717 16.988 -0.2133 0.3789 0.5723 + 85ILE HD168133 4.828 6.766 16.993 0.2103 1.1720 1.5495 + 85ILE HD268134 4.988 6.787 17.050 -0.6755 -0.5638 2.1549 + 85ILE HD368135 4.940 6.614 17.026 0.4079 0.7707 1.4769 + 85ILE C68136 5.044 7.014 16.606 0.1534 0.5866 -0.2941 + 85ILE O68137 4.998 7.010 16.491 0.2425 0.1841 0.3983 + 86LEU N68138 5.063 7.126 16.681 0.3509 -0.4344 0.5729 + 86LEU HN68139 5.091 7.126 16.776 -1.7517 -0.0959 1.2567 + 86LEU CA68140 5.033 7.255 16.624 0.4649 -0.0163 -0.0507 + 86LEU HA68141 4.927 7.258 16.603 0.3825 1.4295 0.4059 + 86LEU CB68142 5.037 7.364 16.734 0.2964 -0.3143 1.1760 + 86LEU HB168143 5.014 7.463 16.689 0.5442 -0.8844 -0.2317 + 86LEU HB268144 5.136 7.369 16.786 1.2609 -2.7947 -0.2573 + 86LEU CG68145 4.942 7.343 16.850 0.1245 0.2060 -0.0803 + 86LEU HG68146 4.962 7.240 16.886 -2.2361 -0.3419 -0.1062 + 86LEU CD168147 4.972 7.443 16.958 0.0242 -0.6523 -0.5529 + 86LEU HD1168148 5.080 7.433 16.984 0.5646 1.5205 -1.6503 + 86LEU HD1268149 4.914 7.429 17.051 0.9422 -1.9181 -0.1434 + 86LEU HD1368150 4.960 7.546 16.917 3.3424 0.2003 0.3205 + 86LEU CD268151 4.793 7.362 16.813 0.9377 0.7943 -0.3510 + 86LEU HD2168152 4.774 7.468 16.783 -2.4106 -0.2889 -2.6959 + 86LEU HD2268153 4.720 7.336 16.892 -2.9213 -0.0985 -3.8216 + 86LEU HD2368154 4.768 7.299 16.725 0.0174 1.7766 -0.8137 + 86LEU C68155 5.114 7.291 16.511 0.2951 -0.4459 0.5344 + 86LEU O68156 5.055 7.337 16.411 -0.0413 -0.2301 0.4854 + 87VAL N68157 5.245 7.267 16.509 -0.0436 -0.1207 -0.4047 + 87VAL HN68158 5.292 7.227 16.588 -0.7749 -0.1797 0.0140 + 87VAL CA68159 5.324 7.292 16.394 0.9560 -0.0338 0.5383 + 87VAL HA68160 5.305 7.394 16.361 -3.4918 -0.6759 0.4750 + 87VAL CB68161 5.473 7.273 16.414 -0.5997 0.5720 0.0002 + 87VAL HB68162 5.483 7.177 16.469 -2.1045 -0.0954 -0.8488 + 87VAL CG168163 5.555 7.282 16.280 0.3806 0.4077 0.2627 + 87VAL HG1168164 5.543 7.185 16.228 0.6044 1.8628 -2.7011 + 87VAL HG1268165 5.666 7.285 16.290 0.2924 1.7628 0.9859 + 87VAL HG1368166 5.515 7.363 16.216 -1.3177 0.6968 1.6342 + 87VAL CG268167 5.519 7.389 16.508 0.5345 -0.6042 -0.3137 + 87VAL HG2168168 5.626 7.360 16.518 0.6419 -0.8142 -1.8499 + 87VAL HG2268169 5.471 7.379 16.608 -2.0196 1.9599 -1.1664 + 87VAL HG2368170 5.503 7.491 16.467 -0.9549 -1.3999 -1.8017 + 87VAL C68171 5.273 7.213 16.270 0.4329 -0.4162 -0.3322 + 87VAL O68172 5.241 7.263 16.159 -0.0392 0.3023 -0.3964 + 88TYR N68173 5.243 7.081 16.287 0.4595 0.0790 -0.0023 + 88TYR HN68174 5.249 7.038 16.377 -0.4365 0.1298 0.0825 + 88TYR CA68175 5.188 6.997 16.183 0.1807 0.5177 -0.0362 + 88TYR HA68176 5.256 7.002 16.100 -1.2031 1.3187 -1.1634 + 88TYR CB68177 5.175 6.850 16.231 -0.4843 -0.2988 -0.3047 + 88TYR HB168178 5.118 6.845 16.326 0.8253 -1.8206 0.4489 + 88TYR HB268179 5.274 6.810 16.262 -0.2183 1.7863 1.7897 + 88TYR CG68180 5.106 6.750 16.135 -0.7754 0.3176 0.4571 + 88TYR CD168181 5.182 6.692 16.030 -0.6243 0.9051 -0.9088 + 88TYR HD168182 5.285 6.720 16.012 -0.3585 2.2301 2.0061 + 88TYR CE168183 5.117 6.603 15.951 0.3294 0.1422 0.2359 + 88TYR HE168184 5.179 6.576 15.866 2.5904 2.6633 0.9505 + 88TYR CZ68185 4.978 6.573 15.959 0.1685 -0.7427 -0.8835 + 88TYR OH68186 4.919 6.496 15.863 -0.3721 0.4044 0.4131 + 88TYR HH68187 4.956 6.503 15.774 -0.2788 -3.6234 -0.0460 + 88TYR CD268188 4.971 6.713 16.154 -0.2188 -0.0417 -0.8812 + 88TYR HD268189 4.911 6.749 16.236 0.1446 -1.1295 -0.1160 + 88TYR CE268190 4.906 6.631 16.061 -0.7042 -0.6313 0.3583 + 88TYR HE268191 4.801 6.603 16.067 -0.7308 -0.3939 1.2634 + 88TYR C68192 5.063 7.043 16.117 0.2934 -0.2710 -0.1014 + 88TYR O68193 5.048 7.053 15.992 -0.0209 0.2065 -0.2995 + 89CYS N68194 4.967 7.085 16.201 0.5454 -1.0079 0.2996 + 89CYS HN68195 4.979 7.091 16.300 0.9914 0.6144 0.1818 + 89CYS CA68196 4.844 7.146 16.157 0.4603 0.6760 -0.5480 + 89CYS HA68197 4.810 7.081 16.078 0.8761 0.8422 -0.8710 + 89CYS CB68198 4.744 7.163 16.272 0.6665 0.3849 -0.6628 + 89CYS HB168199 4.649 7.208 16.235 -0.7992 -0.9737 1.2169 + 89CYS HB268200 4.795 7.209 16.359 0.2865 -3.6298 1.9819 + 89CYS SG68201 4.704 6.995 16.346 0.0118 0.0872 0.4796 + 89CYS HG168202 4.795 6.984 16.443 -1.3087 -0.0630 1.7386 + 89CYS C68203 4.863 7.287 16.093 -0.4047 1.1401 0.1233 + 89CYS O68204 4.786 7.330 16.005 -0.3102 -0.5315 -0.0901 + 90THR N68205 4.966 7.370 16.132 -0.1920 -0.1479 -0.3896 + 90THR HN68206 5.039 7.329 16.184 1.2217 0.9833 -1.3990 + 90THR CA68207 4.971 7.513 16.092 -0.8057 0.3330 -0.8643 + 90THR HA68208 4.887 7.537 16.029 -0.1286 -1.6887 -2.6751 + 90THR CB68209 4.969 7.620 16.197 0.2983 1.1076 -0.6210 + 90THR HB68210 4.996 7.720 16.156 3.8086 1.1679 1.4956 + 90THR OG168211 5.061 7.585 16.299 -0.2464 0.3375 -0.4345 + 90THR HG168212 5.023 7.504 16.335 -1.1266 0.4243 -1.1336 + 90THR CG268213 4.829 7.615 16.255 0.6189 0.0405 -0.6076 + 90THR HG2168214 4.823 7.702 16.324 1.4046 0.0170 -0.5048 + 90THR HG2268215 4.809 7.520 16.308 -0.0097 -2.0276 -4.2183 + 90THR HG2368216 4.750 7.636 16.179 0.3475 1.7015 0.0864 + 90THR C68217 5.079 7.545 15.993 0.6053 1.4541 0.0145 + 90THR O68218 5.090 7.649 15.930 0.1538 -0.0877 -0.2789 + 91ALA N68219 5.170 7.451 15.960 0.7412 -0.0193 -0.5907 + 91ALA HN68220 5.172 7.361 16.004 1.2177 0.2320 -0.0899 + 91ALA CA68221 5.278 7.473 15.873 0.0836 0.3097 0.6068 + 91ALA HA68222 5.341 7.556 15.903 2.6228 -1.1820 -0.2726 + 91ALA CB68223 5.367 7.354 15.870 -0.4838 1.1358 0.3865 + 91ALA HB168224 5.444 7.373 15.792 -1.1907 2.3540 -0.0261 + 91ALA HB268225 5.316 7.258 15.843 3.1687 -1.2932 1.3398 + 91ALA HB368226 5.405 7.324 15.970 0.0032 0.5316 0.0320 + 91ALA C68227 5.226 7.498 15.730 -0.7454 -0.0387 0.6425 + 91ALA O68228 5.279 7.586 15.663 -0.6391 0.6770 0.1174 + 92GLY N68229 5.117 7.431 15.686 -0.7453 -0.1804 0.0663 + 92GLY HN68230 5.076 7.360 15.743 -1.2977 1.3619 1.6870 + 92GLY CA68231 5.048 7.453 15.555 -1.0385 0.7579 0.3763 + 92GLY HA168232 4.984 7.368 15.539 0.3990 -0.0119 -1.7008 + 92GLY HA268233 5.123 7.467 15.480 0.4210 2.3997 2.0459 + 92GLY C68234 4.963 7.579 15.546 -0.8754 0.3806 -0.0124 + 92GLY O68235 4.923 7.615 15.435 -0.0590 0.7891 0.0279 + 93ILE N68236 4.946 7.656 15.662 -0.6379 0.3538 0.3649 + 93ILE HN68237 4.997 7.627 15.742 3.5308 0.3950 -2.0082 + 93ILE CA68238 4.879 7.782 15.671 0.7762 0.1179 -0.2203 + 93ILE HA68239 4.827 7.804 15.579 -1.0237 -0.2554 0.6385 + 93ILE CB68240 4.772 7.780 15.782 0.8509 0.3902 -0.1744 + 93ILE HB68241 4.816 7.772 15.884 -1.7318 1.5916 1.1391 + 93ILE CG268242 4.694 7.913 15.779 0.0402 -0.4601 0.1826 + 93ILE HG2168243 4.751 7.989 15.837 -0.6368 2.0692 -2.2675 + 93ILE HG2268244 4.595 7.904 15.828 -0.1528 1.3860 0.2077 + 93ILE HG2368245 4.665 7.935 15.674 -1.0127 1.6672 0.8665 + 93ILE CG168246 4.672 7.656 15.765 -0.0285 0.0187 0.2975 + 93ILE HG1168247 4.606 7.637 15.852 -2.6618 0.1237 -1.5391 + 93ILE HG1268248 4.734 7.564 15.756 0.9608 0.6584 0.3916 + 93ILE CD68249 4.575 7.664 15.639 0.2593 -0.1615 0.1347 + 93ILE HD168250 4.498 7.586 15.655 -1.0356 0.4361 -2.6692 + 93ILE HD268251 4.632 7.654 15.544 2.5890 0.0680 1.4205 + 93ILE HD368252 4.515 7.756 15.625 -2.6826 -2.3068 -2.8132 + 93ILE C68253 4.963 7.905 15.696 -0.1604 0.0733 0.0400 + 93ILE O68254 4.955 7.999 15.623 0.6758 -0.0001 -0.2500 + 94SER N68255 5.064 7.894 15.793 0.3416 -0.2494 -0.4919 + 94SER HN68256 5.075 7.814 15.851 1.0015 0.6602 0.6812 + 94SER CA68257 5.140 8.004 15.840 0.2638 0.0243 -0.1717 + 94SER HA68258 5.135 8.085 15.768 1.2632 -0.6176 -0.9823 + 94SER CB68259 5.085 8.044 15.977 0.1943 1.0696 -0.2397 + 94SER HB168260 4.982 8.078 15.953 0.2417 0.2658 -1.7104 + 94SER HB268261 5.131 8.136 16.019 -0.3828 2.3415 -2.2720 + 94SER OG68262 5.082 7.935 16.074 -0.0502 0.2564 -0.3046 + 94SER HG168263 5.123 7.959 16.157 -1.8810 -0.3969 0.8581 + 94SER C68264 5.289 7.984 15.841 0.5392 -0.0076 0.0559 + 94SER O68265 5.362 8.074 15.871 -0.3662 -0.1209 0.5647 + 95GLY N68266 5.337 7.864 15.801 -0.4832 0.0767 0.1173 + 95GLY HN68267 5.281 7.801 15.747 0.1020 0.7213 -1.3069 + 95GLY CA68268 5.466 7.814 15.829 -0.7189 0.1888 -0.1442 + 95GLY HA168269 5.540 7.892 15.820 1.1824 -1.5251 -0.0553 + 95GLY HA268270 5.478 7.729 15.764 1.0755 -0.2155 0.6669 + 95GLY C68271 5.482 7.765 15.977 0.1925 0.1091 0.3716 + 95GLY O68272 5.594 7.739 16.019 -0.1657 -0.2787 -0.3770 + 96GLY N68273 5.373 7.758 16.057 -0.2863 -0.6775 0.3024 + 96GLY HN68274 5.288 7.791 16.017 0.8632 -0.2495 -1.9826 + 96GLY CA68275 5.377 7.698 16.192 0.1852 0.6993 0.2130 + 96GLY HA168276 5.418 7.599 16.179 -0.5962 0.7174 -3.3027 + 96GLY HA268277 5.275 7.701 16.227 0.0047 -0.0033 -0.2267 + 96GLY C68278 5.456 7.771 16.297 -0.0924 0.4376 -0.2305 + 96GLY O68279 5.549 7.709 16.345 0.1773 -0.2640 -0.3073 + 97HSD N68280 5.434 7.899 16.335 -0.0581 0.1307 0.0861 + 97HSD HN68281 5.345 7.940 16.317 0.1071 -0.1912 -1.7111 + 97HSD CA68282 5.542 7.975 16.395 -0.1441 -0.1943 0.8570 + 97HSD HA68283 5.639 7.935 16.366 0.3628 1.8783 -0.4912 + 97HSD CB68284 5.553 8.123 16.338 -0.5215 -0.0753 -0.2554 + 97HSD HB168285 5.613 8.179 16.413 2.0225 -2.7911 -0.0829 + 97HSD HB268286 5.448 8.161 16.334 -1.0223 -1.0104 2.0507 + 97HSD ND168287 5.610 8.059 16.113 -0.2806 0.4150 0.4431 + 97HSD HD168288 5.565 7.970 16.119 -0.0522 0.0103 -2.4672 + 97HSD CG68289 5.623 8.150 16.211 0.2169 0.5405 -0.0991 + 97HSD CE168290 5.694 8.099 16.015 0.1614 -0.0211 0.0528 + 97HSD HE168291 5.712 8.050 15.919 -0.9900 0.2910 -0.3353 + 97HSD NE268292 5.757 8.209 16.044 -0.1259 0.3248 0.1539 + 97HSD CD268293 5.724 8.240 16.169 -0.6792 -0.3772 0.5972 + 97HSD HD268294 5.765 8.330 16.212 1.0926 -0.1105 -1.5056 + 97HSD C68295 5.544 7.979 16.546 -0.3749 0.6111 0.7269 + 97HSD O68296 5.635 7.938 16.616 0.0862 -0.1943 0.4416 + 98ILE N68297 5.432 8.018 16.601 -0.6706 1.1127 -0.3527 + 98ILE HN68298 5.363 8.058 16.541 -0.4238 1.8928 -0.1198 + 98ILE CA68299 5.387 7.996 16.744 0.0038 -0.8674 0.2077 + 98ILE HA68300 5.291 8.043 16.763 0.6024 -0.2510 1.8840 + 98ILE CB68301 5.359 7.850 16.791 0.0026 0.6178 1.0428 + 98ILE HB68302 5.453 7.791 16.798 -0.4605 -0.9584 -3.1658 + 98ILE CG268303 5.283 7.843 16.924 0.1159 -0.2870 -0.1685 + 98ILE HG2168304 5.187 7.898 16.918 -0.0793 -0.7326 -1.4007 + 98ILE HG2268305 5.337 7.872 17.017 0.5710 -0.2652 -0.4354 + 98ILE HG2368306 5.254 7.736 16.933 0.9453 -0.3978 1.6244 + 98ILE CG168307 5.283 7.769 16.681 -0.4928 0.1975 -0.1269 + 98ILE HG1168308 5.253 7.674 16.729 -3.0813 0.2595 -1.4169 + 98ILE HG1268309 5.355 7.737 16.602 0.5210 0.3824 0.7017 + 98ILE CD68310 5.162 7.832 16.610 -0.0519 -0.4262 0.2050 + 98ILE HD168311 5.198 7.916 16.547 -0.0682 -0.7674 -0.2718 + 98ILE HD268312 5.087 7.860 16.687 0.1306 -2.6461 1.2651 + 98ILE HD368313 5.114 7.754 16.547 0.8660 -1.8675 1.2453 + 98ILE C68314 5.470 8.079 16.845 -0.3827 0.0261 -0.7038 + 98ILE O68315 5.441 8.088 16.965 -0.2404 0.1513 -0.2731 + 99ASN N68316 5.576 8.148 16.795 -0.2845 0.5981 0.3511 + 99ASN HN68317 5.601 8.147 16.698 0.8328 1.0413 0.6123 + 99ASN CA68318 5.670 8.208 16.879 -0.3972 0.1558 -0.1063 + 99ASN HA68319 5.617 8.224 16.972 0.2757 0.9869 0.1492 + 99ASN CB68320 5.783 8.092 16.902 0.9484 0.0582 0.4601 + 99ASN HB168321 5.821 8.052 16.806 1.3790 -0.0019 0.6539 + 99ASN HB268322 5.733 8.001 16.941 0.3245 -0.0405 -0.5549 + 99ASN CG68323 5.891 8.123 17.005 -0.1045 -0.2375 -0.1352 + 99ASN OD168324 5.903 8.237 17.049 -0.4682 -0.0330 -0.5650 + 99ASN ND268325 5.952 8.018 17.066 -0.1280 0.0245 -0.0486 + 99ASN HD2168326 6.008 8.042 17.145 -0.1220 2.4445 -0.6842 + 99ASN HD2268327 5.948 7.922 17.041 1.1858 0.6087 -3.0650 + 99ASN C68328 5.734 8.330 16.819 0.2271 -0.1408 0.0767 + 99ASN O68329 5.770 8.328 16.698 0.2800 0.0863 -0.7035 + 100PRO N68330 5.757 8.440 16.892 0.2538 0.0273 0.4792 + 100PRO CD68331 5.664 8.487 16.995 0.2329 0.8382 -0.2277 + 100PRO HD168332 5.702 8.439 17.088 -0.8933 0.2391 -0.0558 + 100PRO HD268333 5.558 8.459 16.977 -0.1437 2.2835 -0.3784 + 100PRO CA68334 5.819 8.561 16.840 -0.3228 -0.3755 1.1382 + 100PRO HA68335 5.766 8.590 16.750 -2.0677 0.4708 2.3647 + 100PRO CB68336 5.815 8.661 16.957 0.0517 0.6814 -0.5183 + 100PRO HB168337 5.837 8.767 16.935 -1.7526 0.9574 -1.2108 + 100PRO HB268338 5.869 8.620 17.045 -1.1072 0.3262 0.0500 + 100PRO CG68339 5.674 8.638 16.997 -0.8261 -0.0173 -0.3559 + 100PRO HG168340 5.655 8.680 17.098 -2.2843 2.5352 -1.5940 + 100PRO HG268341 5.599 8.671 16.922 0.0261 -0.3131 -1.3639 + 100PRO C68342 5.967 8.538 16.799 0.0139 0.0271 -0.0593 + 100PRO O68343 6.013 8.594 16.700 0.6628 0.0440 0.2200 + 101ALA N68344 6.032 8.450 16.880 -0.3118 0.3654 0.1629 + 101ALA HN68345 5.982 8.404 16.953 0.8710 -1.7159 -0.2646 + 101ALA CA68346 6.177 8.419 16.867 -0.6012 0.1230 -0.2375 + 101ALA HA68347 6.222 8.517 16.868 -0.9736 0.3072 1.0473 + 101ALA CB68348 6.234 8.330 16.982 -0.3256 -0.4029 0.4265 + 101ALA HB168349 6.194 8.357 17.082 0.3957 0.0757 0.5987 + 101ALA HB268350 6.345 8.344 16.984 -0.2733 -0.8958 1.1940 + 101ALA HB368351 6.217 8.222 16.964 0.1388 -0.2707 -0.9826 + 101ALA C68352 6.204 8.343 16.737 -0.1713 -0.5051 -0.8805 + 101ALA O68353 6.304 8.375 16.663 1.1193 -0.2223 0.1024 + 102VAL N68354 6.122 8.244 16.707 0.2081 -0.6038 0.6502 + 102VAL HN68355 6.062 8.223 16.784 0.6728 -2.1802 0.6065 + 102VAL CA68356 6.118 8.177 16.582 0.2516 0.3136 0.0091 + 102VAL HA68357 6.220 8.148 16.561 -0.3127 -2.1868 0.3174 + 102VAL CB68358 6.027 8.051 16.592 0.0225 -0.2598 0.2613 + 102VAL HB68359 5.927 8.078 16.632 0.4989 -1.1488 2.1875 + 102VAL CG168360 6.011 7.994 16.451 0.3333 0.7239 0.4005 + 102VAL HG1168361 5.937 8.056 16.398 -1.6195 -0.4087 1.6608 + 102VAL HG1268362 5.976 7.889 16.459 1.5562 0.2619 -0.1533 + 102VAL HG1368363 6.108 8.004 16.399 -0.3332 0.3596 -0.9460 + 102VAL CG268364 6.097 7.938 16.685 0.0075 0.5544 0.1703 + 102VAL HG2168365 6.176 7.888 16.625 0.2327 0.4847 0.5260 + 102VAL HG2268366 6.005 7.885 16.718 0.6109 -0.2380 0.6044 + 102VAL HG2368367 6.144 7.989 16.771 0.4312 1.4573 -0.5726 + 102VAL C68368 6.098 8.271 16.465 -0.0670 -0.3152 0.4284 + 102VAL O68369 6.164 8.258 16.360 -0.4203 -0.7173 0.0066 + 103THR N68370 6.000 8.363 16.482 -0.5519 0.2401 -0.4994 + 103THR HN68371 5.951 8.362 16.570 -0.9144 -0.8840 -0.6943 + 103THR CA68372 5.959 8.450 16.378 0.0521 0.0466 0.5476 + 103THR HA68373 5.937 8.397 16.286 0.1263 0.5956 0.2097 + 103THR CB68374 5.827 8.521 16.416 0.3802 -0.4861 0.0770 + 103THR HB68375 5.857 8.583 16.503 0.0026 0.3148 -0.3383 + 103THR OG168376 5.716 8.433 16.447 -0.5342 -0.1464 0.4516 + 103THR HG168377 5.744 8.391 16.529 0.2488 -0.5159 0.0186 + 103THR CG268378 5.770 8.609 16.301 0.6783 -0.0039 -0.4941 + 103THR HG2168379 5.680 8.659 16.344 0.2982 0.1976 -1.4996 + 103THR HG2268380 5.739 8.556 16.208 -1.1372 0.4772 -0.2082 + 103THR HG2368381 5.844 8.683 16.266 0.7690 0.4442 0.5904 + 103THR C68382 6.074 8.551 16.348 0.4445 -0.2396 -0.3564 + 103THR O68383 6.104 8.581 16.237 -0.2417 -0.2654 -0.4401 + 104PHE N68384 6.140 8.599 16.459 -0.5622 0.6854 0.3231 + 104PHE HN68385 6.098 8.573 16.545 0.3255 -1.2524 0.2117 + 104PHE CA68386 6.255 8.688 16.453 0.3393 0.7386 -0.2587 + 104PHE HA68387 6.225 8.777 16.400 -1.1776 -0.0033 -0.7429 + 104PHE CB68388 6.301 8.723 16.592 -0.6241 0.0258 -0.3798 + 104PHE HB168389 6.342 8.638 16.650 1.1800 0.1756 -1.3715 + 104PHE HB268390 6.214 8.765 16.647 0.1181 1.4094 -0.2168 + 104PHE CG68391 6.403 8.830 16.594 -0.5902 -1.0323 -0.4072 + 104PHE CD168392 6.377 8.956 16.532 -0.7813 -0.4695 0.4303 + 104PHE HD168393 6.286 8.969 16.475 -0.9242 -2.2517 0.2141 + 104PHE CE168394 6.472 9.064 16.538 -0.1636 0.0080 0.0327 + 104PHE HE168395 6.448 9.149 16.475 -1.5158 -0.6661 -0.3878 + 104PHE CZ68396 6.595 9.040 16.599 -0.1183 -0.2595 -0.1135 + 104PHE HZ68397 6.672 9.116 16.594 -0.0501 -0.2745 0.6511 + 104PHE CD268398 6.527 8.810 16.651 -0.8611 0.2416 -0.7755 + 104PHE HD268399 6.550 8.718 16.702 -1.2039 0.5968 0.0424 + 104PHE CE268400 6.626 8.915 16.654 0.0358 -0.4108 -0.0975 + 104PHE HE268401 6.725 8.896 16.694 -0.1036 -3.0194 -0.8390 + 104PHE C68402 6.373 8.624 16.375 -0.2884 -0.7286 -0.4898 + 104PHE O68403 6.435 8.690 16.294 -0.0515 0.4371 -0.1956 + 105GLY N68404 6.405 8.498 16.401 -1.0715 0.1549 0.0316 + 105GLY HN68405 6.345 8.452 16.466 -0.5829 0.4205 0.6871 + 105GLY CA68406 6.528 8.447 16.347 0.3807 0.0847 0.2482 + 105GLY HA168407 6.556 8.359 16.403 2.6568 0.4036 -0.2782 + 105GLY HA268408 6.597 8.530 16.346 -1.1531 1.3979 0.2159 + 105GLY C68409 6.511 8.407 16.203 0.4216 -0.0159 0.2943 + 105GLY O68410 6.607 8.414 16.127 0.5472 0.2976 0.0216 + 106LEU N68411 6.386 8.364 16.173 0.3332 0.8292 -0.1905 + 106LEU HN68412 6.326 8.352 16.251 0.5387 -2.3958 -0.3892 + 106LEU CA68413 6.334 8.344 16.037 -0.7994 -0.6114 0.4966 + 106LEU HA68414 6.419 8.297 15.989 1.3019 2.5971 0.8239 + 106LEU CB68415 6.202 8.266 16.035 0.6983 0.8916 0.2339 + 106LEU HB168416 6.147 8.263 15.939 -1.0217 -1.5015 1.1972 + 106LEU HB268417 6.140 8.329 16.103 1.5480 1.3030 0.6474 + 106LEU CG68418 6.203 8.118 16.091 0.1799 -0.1874 1.5960 + 106LEU HG68419 6.260 8.116 16.186 0.9828 -1.7778 1.1236 + 106LEU CD168420 6.060 8.070 16.130 -0.4819 0.3672 0.7794 + 106LEU HD1168421 6.037 8.121 16.226 0.4294 0.7999 0.7760 + 106LEU HD1268422 6.060 7.961 16.149 -0.2878 0.5392 1.8387 + 106LEU HD1368423 5.982 8.097 16.055 0.6687 -1.1782 -1.0576 + 106LEU CD268424 6.263 8.021 15.981 0.3923 0.2742 -0.4135 + 106LEU HD2168425 6.255 7.914 16.012 -0.5997 -0.0620 -1.7027 + 106LEU HD2268426 6.369 8.037 15.952 0.8246 -1.5712 -0.0100 + 106LEU HD2368427 6.191 8.033 15.897 -1.9868 -0.7139 1.3510 + 106LEU C68428 6.325 8.470 15.952 0.2240 -0.2052 -0.2790 + 106LEU O68429 6.361 8.471 15.833 0.7268 -0.3393 0.8672 + 107LEU N68430 6.268 8.571 16.009 0.5756 0.0262 0.6199 + 107LEU HN68431 6.215 8.566 16.093 0.2906 2.4212 0.6224 + 107LEU CA68432 6.262 8.707 15.954 0.0674 0.1436 0.3324 + 107LEU HA68433 6.212 8.714 15.858 3.1297 0.5173 -1.3758 + 107LEU CB68434 6.192 8.796 16.062 0.5443 -0.0598 0.5745 + 107LEU HB168435 6.229 8.780 16.165 -1.9835 2.6140 2.0312 + 107LEU HB268436 6.085 8.771 16.075 0.2390 0.6821 -0.3858 + 107LEU CG68437 6.209 8.949 16.039 0.3481 0.0743 -0.1814 + 107LEU HG68438 6.316 8.975 16.025 0.1163 0.4675 -1.2893 + 107LEU CD168439 6.137 8.984 15.911 -0.0001 -0.3506 0.6487 + 107LEU HD1168440 6.129 9.093 15.896 -0.5214 -0.5269 -0.4390 + 107LEU HD1268441 6.036 8.936 15.902 -0.2460 -0.0508 1.6887 + 107LEU HD1368442 6.189 8.939 15.824 1.0117 -1.3169 1.7153 + 107LEU CD268443 6.165 9.036 16.157 -0.2146 -0.0608 -0.1248 + 107LEU HD2168444 6.237 9.026 16.241 -1.1936 -2.1973 0.5329 + 107LEU HD2268445 6.060 9.010 16.183 -0.6578 0.8762 -0.9126 + 107LEU HD2368446 6.164 9.143 16.127 -0.3042 0.5496 1.8693 + 107LEU C68447 6.398 8.759 15.919 -0.7721 -0.2468 -0.3272 + 107LEU O68448 6.415 8.806 15.803 0.3350 0.0277 -0.1090 + 108LEU N68449 6.504 8.752 16.002 0.3556 -0.0213 -0.7178 + 108LEU HN68450 6.486 8.723 16.096 3.0667 -2.2493 -0.7630 + 108LEU CA68451 6.636 8.803 15.973 0.8987 0.1166 0.3537 + 108LEU HA68452 6.620 8.908 15.954 -1.6346 0.0226 1.5429 + 108LEU CB68453 6.724 8.789 16.101 0.2932 0.2664 -0.6450 + 108LEU HB168454 6.832 8.808 16.084 0.0372 1.6104 -0.8905 + 108LEU HB268455 6.725 8.681 16.126 0.4847 0.2060 -0.9053 + 108LEU CG68456 6.694 8.880 16.218 0.1421 0.3298 0.2867 + 108LEU HG68457 6.587 8.866 16.245 -0.0709 1.8557 0.3235 + 108LEU CD168458 6.788 8.833 16.335 0.3660 -0.0302 0.6147 + 108LEU HD1168459 6.759 8.731 16.366 0.3918 -0.0647 0.5243 + 108LEU HD1268460 6.758 8.892 16.425 1.1223 -1.6214 1.9828 + 108LEU HD1368461 6.897 8.844 16.316 0.6442 -0.3374 1.9360 + 108LEU CD268462 6.712 9.026 16.183 0.6041 -0.2166 0.4622 + 108LEU HD2168463 6.817 9.045 16.152 0.4158 -0.9295 -0.6931 + 108LEU HD2268464 6.715 9.107 16.258 0.8115 2.1032 -1.8958 + 108LEU HD2368465 6.636 9.068 16.113 1.8282 1.3970 0.0586 + 108LEU C68466 6.699 8.736 15.857 0.0368 -0.3645 0.7466 + 108LEU O68467 6.779 8.793 15.790 -0.8177 -0.3877 0.4405 + 109ALA N68468 6.666 8.607 15.839 0.4971 -0.0390 -0.7561 + 109ALA HN68469 6.614 8.565 15.913 2.2910 -0.1130 0.5291 + 109ALA CA68470 6.713 8.520 15.731 -0.2612 0.1741 0.6887 + 109ALA HA68471 6.802 8.570 15.695 -0.9760 0.2145 -1.0947 + 109ALA CB68472 6.717 8.366 15.776 -0.2523 0.4626 0.1728 + 109ALA HB168473 6.792 8.345 15.855 0.9045 -0.9875 -1.2520 + 109ALA HB268474 6.739 8.298 15.691 1.3648 -1.6811 2.2038 + 109ALA HB368475 6.618 8.341 15.821 -1.2033 0.0370 -1.9941 + 109ALA C68476 6.612 8.516 15.616 0.2528 0.1890 0.4206 + 109ALA O68477 6.619 8.437 15.520 0.0615 -0.5172 -0.0609 + 110ARG N68478 6.509 8.602 15.626 0.1749 -0.1838 0.0898 + 110ARG HN68479 6.512 8.659 15.708 0.4913 1.2219 -0.8584 + 110ARG CA68480 6.430 8.646 15.516 0.1197 -0.1365 0.3337 + 110ARG HA68481 6.381 8.733 15.558 0.5203 0.7435 -0.9503 + 110ARG CB68482 6.514 8.681 15.395 -0.0854 0.1229 -0.2124 + 110ARG HB168483 6.441 8.710 15.316 -0.2384 -2.1570 -0.9828 + 110ARG HB268484 6.573 8.591 15.367 -0.8629 -0.0531 -1.3867 + 110ARG CG68485 6.600 8.812 15.407 0.7996 -0.0454 -0.8453 + 110ARG HG168486 6.674 8.789 15.487 0.5421 -2.0098 -1.1297 + 110ARG HG268487 6.529 8.897 15.423 0.0098 -0.4736 -1.9828 + 110ARG CD68488 6.679 8.861 15.290 0.1470 -0.5894 0.2527 + 110ARG HD168489 6.625 8.911 15.207 1.2214 2.6183 1.3574 + 110ARG HD268490 6.734 8.777 15.242 -0.3627 -0.4078 -0.6924 + 110ARG NE68491 6.770 8.968 15.339 -0.2417 -0.0518 1.1244 + 110ARG HE68492 6.747 9.003 15.430 1.1491 0.9434 1.1302 + 110ARG CZ68493 6.885 8.994 15.275 -0.2332 0.1594 -0.5859 + 110ARG NH168494 6.981 9.053 15.347 -0.2936 -0.2243 -0.2508 + 110ARG HH1168495 6.967 9.057 15.446 -0.9465 -2.2435 -0.2201 + 110ARG HH1268496 7.078 9.048 15.324 0.1909 -3.2163 1.8217 + 110ARG NH268497 6.904 8.960 15.149 0.1998 -0.4849 -0.5699 + 110ARG HH2168498 6.848 8.900 15.093 0.1170 -3.1751 2.1283 + 110ARG HH2268499 6.978 9.005 15.099 -0.5838 -0.1961 -1.5132 + 110ARG C68500 6.315 8.554 15.484 -0.2933 0.1642 -0.2531 + 110ARG O68501 6.268 8.558 15.376 -0.0320 -0.0680 -0.4751 + 111LYS N68502 6.274 8.465 15.574 -0.4340 0.3250 0.3917 + 111LYS HN68503 6.331 8.454 15.655 0.8651 2.2602 -0.2062 + 111LYS CA68504 6.174 8.373 15.546 -0.4406 -0.9725 -0.0267 + 111LYS HA68505 6.165 8.357 15.440 -0.5287 0.4238 -0.2471 + 111LYS CB68506 6.188 8.243 15.625 -0.0981 0.1867 -0.6697 + 111LYS HB168507 6.110 8.167 15.602 0.6134 -0.9953 0.6945 + 111LYS HB268508 6.177 8.270 15.732 -3.9444 -0.0975 -0.8647 + 111LYS CG68509 6.322 8.170 15.610 0.6649 -0.5577 -0.4415 + 111LYS HG168510 6.330 8.080 15.675 1.6888 0.0395 0.2737 + 111LYS HG268511 6.390 8.253 15.637 -0.0780 -0.6777 2.1027 + 111LYS CD68512 6.344 8.130 15.457 0.9937 0.4274 -0.5575 + 111LYS HD168513 6.307 8.209 15.388 -1.2813 -0.5156 -0.5046 + 111LYS HD268514 6.284 8.037 15.445 0.6747 0.8003 -2.0658 + 111LYS CE68515 6.490 8.090 15.430 -0.1723 -0.2577 0.4441 + 111LYS HE168516 6.533 8.007 15.491 2.4280 1.2108 0.7821 + 111LYS HE268517 6.555 8.179 15.450 -0.8154 0.0437 1.2378 + 111LYS NZ68518 6.508 8.063 15.285 0.4514 -0.1978 -0.5767 + 111LYS HZ168519 6.590 8.000 15.278 -0.6423 -1.7150 -0.3005 + 111LYS HZ268520 6.515 8.147 15.224 1.9097 -0.6970 -1.1320 + 111LYS HZ368521 6.436 7.996 15.248 -0.2485 -1.6054 2.9312 + 111LYS C68522 6.037 8.431 15.584 0.1813 -0.8785 -0.4998 + 111LYS O68523 5.937 8.366 15.565 -0.4051 -0.1933 -0.0395 + 112VAL N68524 6.030 8.554 15.638 -0.5826 -0.0371 0.0580 + 112VAL HN68525 6.108 8.617 15.636 -0.0990 -0.6191 0.2039 + 112VAL CA68526 5.910 8.617 15.675 -0.7037 0.0521 0.2548 + 112VAL HA68527 5.827 8.579 15.617 -0.8140 1.3187 -0.4690 + 112VAL CB68528 5.894 8.606 15.826 -0.5390 -0.1472 0.2519 + 112VAL HB68529 5.954 8.679 15.883 -0.4934 0.9047 -1.0748 + 112VAL CG168530 5.747 8.628 15.861 0.5629 0.4255 -0.1773 + 112VAL HG1168531 5.734 8.612 15.970 0.3637 1.5221 -0.0329 + 112VAL HG1268532 5.689 8.552 15.804 0.7734 -0.5210 0.8249 + 112VAL HG1368533 5.714 8.731 15.835 -0.7395 0.1387 0.2513 + 112VAL CG268534 5.929 8.466 15.880 0.3493 0.1346 0.1869 + 112VAL HG2168535 5.883 8.381 15.825 1.8591 0.1778 -1.2122 + 112VAL HG2268536 5.892 8.461 15.985 -0.2244 0.9713 0.0379 + 112VAL HG2368537 6.039 8.447 15.888 0.4248 0.6494 0.4192 + 112VAL C68538 5.933 8.764 15.645 0.0443 0.0300 -0.6726 + 112VAL O68539 6.042 8.821 15.652 -0.5916 -0.4549 -0.0633 + 113SER N68540 5.832 8.836 15.596 -0.0869 0.2421 0.3458 + 113SER HN68541 5.741 8.799 15.580 -0.2252 -1.0730 3.4768 + 113SER CA68542 5.849 8.984 15.586 0.4755 0.3201 0.4116 + 113SER HA68543 5.944 9.005 15.539 -0.0725 -0.7058 -1.2455 + 113SER CB68544 5.756 9.054 15.485 0.0315 -0.3524 -0.2595 + 113SER HB168545 5.763 9.000 15.388 -0.1358 0.5959 -0.8109 + 113SER HB268546 5.799 9.155 15.468 1.0774 -0.9159 -1.0850 + 113SER OG68547 5.620 9.069 15.525 -0.4383 -0.0757 0.0658 + 113SER HG168548 5.561 9.024 15.463 -0.3519 -0.7588 0.4718 + 113SER C68549 5.846 9.055 15.717 -0.1264 -0.0828 0.1155 + 113SER O68550 5.797 9.000 15.812 -0.3953 0.0242 0.6684 + 114LEU N68551 5.895 9.177 15.726 0.8292 -0.1583 0.1250 + 114LEU HN68552 5.953 9.230 15.665 -0.7962 1.7964 0.1964 + 114LEU CA68553 5.867 9.254 15.843 0.5007 -0.5617 -0.1735 + 114LEU HA68554 5.886 9.198 15.934 -1.9706 -0.9515 0.1684 + 114LEU CB68555 5.938 9.388 15.842 -0.7936 -0.5584 0.1758 + 114LEU HB168556 5.898 9.454 15.763 -0.1638 0.4583 0.6852 + 114LEU HB268557 6.043 9.371 15.810 -0.7916 1.9416 -1.3614 + 114LEU CG68558 5.942 9.467 15.968 -0.7467 -0.7639 0.4857 + 114LEU HG68559 5.838 9.484 16.003 -0.6147 -2.4089 1.7987 + 114LEU CD168560 6.011 9.393 16.091 -0.9976 0.0113 -0.0129 + 114LEU HD1168561 6.006 9.457 16.182 -0.2322 1.1120 -0.7204 + 114LEU HD1268562 6.117 9.382 16.059 -1.4663 -0.3285 -1.5729 + 114LEU HD1368563 5.962 9.294 16.100 0.6279 -1.1086 -2.2982 + 114LEU CD268564 5.997 9.608 15.944 0.2404 0.4856 0.1395 + 114LEU HD2168565 5.991 9.675 16.032 1.0734 2.6125 -1.3353 + 114LEU HD2268566 5.939 9.649 15.859 -2.4950 0.2634 1.7860 + 114LEU HD2368567 6.104 9.601 15.914 0.3883 -0.5550 0.8505 + 114LEU C68568 5.721 9.281 15.866 0.4292 -0.0307 0.2526 + 114LEU O68569 5.669 9.269 15.975 0.1365 0.1842 -0.1696 + 115ILE N68570 5.638 9.314 15.760 0.1091 -0.0765 0.6316 + 115ILE HN68571 5.666 9.328 15.666 -0.4154 0.4080 0.5467 + 115ILE CA68572 5.504 9.344 15.785 0.3091 -0.6456 -0.0342 + 115ILE HA68573 5.507 9.405 15.874 -0.1916 1.2948 -1.2917 + 115ILE CB68574 5.436 9.433 15.680 0.8667 -0.2639 -0.2138 + 115ILE HB68575 5.504 9.516 15.650 -0.2944 1.5403 1.8585 + 115ILE CG268576 5.411 9.349 15.553 -0.4670 0.7035 0.1805 + 115ILE HG2168577 5.338 9.267 15.563 0.4494 -0.1178 0.2629 + 115ILE HG2268578 5.509 9.308 15.520 -0.4176 2.0096 -1.4436 + 115ILE HG2368579 5.375 9.412 15.469 0.3072 -0.5479 -1.1375 + 115ILE CG168580 5.306 9.501 15.733 1.0410 -0.3885 -0.1661 + 115ILE HG1168581 5.300 9.499 15.844 1.2820 0.7009 -0.1300 + 115ILE HG1268582 5.227 9.430 15.700 0.6876 0.5777 -1.4691 + 115ILE CD68583 5.263 9.642 15.686 0.4724 0.1711 -0.3683 + 115ILE HD168584 5.307 9.655 15.584 1.4876 -3.7291 -0.5898 + 115ILE HD268585 5.313 9.717 15.752 1.0915 -0.8264 0.3150 + 115ILE HD368586 5.153 9.656 15.696 0.2991 0.0163 -1.8264 + 115ILE C68587 5.419 9.219 15.825 -0.5011 -0.2806 0.5577 + 115ILE O68588 5.327 9.235 15.900 -0.3489 -0.4618 -0.0343 + 116ARG N68589 5.463 9.098 15.781 -0.0580 -0.0748 0.6140 + 116ARG HN68590 5.536 9.089 15.714 1.5466 1.8095 1.9822 + 116ARG CA68591 5.406 8.980 15.836 0.3019 -0.4324 -0.1425 + 116ARG HA68592 5.298 8.984 15.843 -0.0012 -2.6403 -2.1821 + 116ARG CB68593 5.425 8.859 15.742 0.0063 -0.7586 0.1294 + 116ARG HB168594 5.532 8.838 15.717 -0.3948 -2.0544 -0.6063 + 116ARG HB268595 5.382 8.885 15.643 0.6924 0.4553 0.1323 + 116ARG CG68596 5.365 8.726 15.792 -1.0800 1.0929 -0.5614 + 116ARG HG168597 5.257 8.741 15.817 -0.2924 2.1185 2.7027 + 116ARG HG268598 5.418 8.711 15.888 -1.0528 -0.1178 -0.7467 + 116ARG CD68599 5.390 8.614 15.694 0.1100 -0.0745 -0.1361 + 116ARG HD168600 5.386 8.518 15.750 -1.0772 1.0264 1.7961 + 116ARG HD268601 5.496 8.621 15.659 -0.2949 -0.4148 -1.4669 + 116ARG NE68602 5.301 8.638 15.579 0.4334 0.1097 0.6334 + 116ARG HE68603 5.313 8.717 15.519 0.4650 -0.7838 -0.5895 + 116ARG CZ68604 5.201 8.559 15.527 -0.1432 0.3154 0.0590 + 116ARG NH168605 5.153 8.457 15.596 -0.0282 -0.0830 0.2597 + 116ARG HH1168606 5.207 8.423 15.673 -0.9366 -1.5214 0.3013 + 116ARG HH1268607 5.067 8.416 15.565 0.3404 0.6872 -1.9488 + 116ARG NH268608 5.136 8.597 15.419 0.1445 -0.0907 0.2135 + 116ARG HH2168609 5.046 8.564 15.391 0.5099 -0.6598 -0.2947 + 116ARG HH2268610 5.172 8.682 15.381 -1.0193 0.3710 0.0898 + 116ARG C68611 5.459 8.948 15.977 -0.0630 0.0559 -0.2970 + 116ARG O68612 5.386 8.903 16.065 -0.4483 -0.0722 0.4471 + 117ALA N68613 5.589 8.970 16.007 0.0163 0.4008 -0.2281 + 117ALA HN68614 5.658 9.016 15.953 0.3183 0.9211 0.5889 + 117ALA CA68615 5.651 8.935 16.135 1.3748 0.0487 0.0151 + 117ALA HA68616 5.625 8.833 16.160 1.4080 -0.8337 -3.1932 + 117ALA CB68617 5.805 8.973 16.134 0.3674 -0.3082 0.1367 + 117ALA HB168618 5.819 9.083 16.125 -1.9860 0.0249 -0.1596 + 117ALA HB268619 5.854 8.914 16.054 -3.0664 -1.5419 -1.2676 + 117ALA HB368620 5.853 8.943 16.229 1.7983 1.3508 -0.0099 + 117ALA C68621 5.588 9.008 16.252 -0.3776 0.2281 0.1300 + 117ALA O68622 5.556 8.949 16.352 -0.0138 0.5414 -0.2645 + 118VAL N68623 5.576 9.145 16.238 0.2089 0.2638 0.1817 + 118VAL HN68624 5.615 9.186 16.156 4.0186 0.1167 1.7135 + 118VAL CA68625 5.501 9.225 16.335 0.2635 0.9656 0.1273 + 118VAL HA68626 5.565 9.201 16.419 0.3542 -1.4839 -0.5494 + 118VAL CB68627 5.502 9.370 16.296 -0.4899 0.1064 -0.4501 + 118VAL HB68628 5.465 9.384 16.193 1.4114 3.3823 -0.8489 + 118VAL CG168629 5.401 9.454 16.383 0.3378 0.4540 0.3188 + 118VAL HG1168630 5.404 9.564 16.369 1.8838 0.3759 -0.1886 + 118VAL HG1268631 5.421 9.434 16.490 -0.5166 -0.3933 0.3371 + 118VAL HG1368632 5.295 9.423 16.366 -0.0896 0.0135 3.3232 + 118VAL CG268633 5.648 9.422 16.309 0.1009 -0.0106 0.4078 + 118VAL HG2168634 5.687 9.433 16.413 2.1405 -0.8242 -0.2138 + 118VAL HG2268635 5.663 9.526 16.274 -1.6315 0.1691 0.0956 + 118VAL HG2368636 5.720 9.346 16.270 -0.0456 -0.1845 0.4711 + 118VAL C68637 5.359 9.170 16.364 0.2247 -0.2060 -0.2205 + 118VAL O68638 5.319 9.139 16.478 -0.0937 0.9352 -0.1550 + 119GLY N68639 5.281 9.137 16.257 -0.0145 -0.5344 -0.0251 + 119GLY HN68640 5.335 9.136 16.173 0.0729 -1.6284 0.0286 + 119GLY CA68641 5.147 9.076 16.265 -0.2237 0.1131 0.4764 + 119GLY HA168642 5.117 9.048 16.165 1.2911 -1.9325 0.5336 + 119GLY HA268643 5.075 9.143 16.309 -2.3383 0.1467 -2.7184 + 119GLY C68644 5.144 8.941 16.337 -0.7019 0.0107 0.5077 + 119GLY O68645 5.051 8.914 16.413 -0.3829 -0.5100 1.3528 + 120TYR N68646 5.243 8.852 16.308 0.1191 -0.6699 0.6707 + 120TYR HN68647 5.313 8.877 16.241 -2.9299 0.8224 -2.2977 + 120TYR CA68648 5.260 8.728 16.386 0.3889 0.3419 0.2924 + 120TYR HA68649 5.167 8.673 16.392 0.0769 0.6998 -1.0285 + 120TYR CB68650 5.370 8.635 16.323 0.5010 0.3858 -0.1594 + 120TYR HB168651 5.421 8.572 16.398 1.8118 0.5266 -0.9052 + 120TYR HB268652 5.447 8.704 16.281 0.8474 -0.4040 -0.8492 + 120TYR CG68653 5.336 8.550 16.204 -0.7620 -0.3094 0.3706 + 120TYR CD168654 5.234 8.596 16.110 -0.9751 0.5730 -0.1663 + 120TYR HD168655 5.188 8.694 16.117 0.2978 1.1600 0.4436 + 120TYR CE168656 5.202 8.514 15.997 0.1550 -0.0574 0.0854 + 120TYR HE168657 5.117 8.540 15.935 -1.9420 -0.2816 2.6880 + 120TYR CZ68658 5.268 8.393 15.974 0.5212 -0.2017 0.2431 + 120TYR OH68659 5.242 8.310 15.862 -0.0133 -0.6460 -0.0888 + 120TYR HH68660 5.292 8.228 15.863 0.2464 -0.4888 0.7284 + 120TYR CD268661 5.402 8.430 16.177 0.0436 -1.1124 0.2357 + 120TYR HD268662 5.479 8.401 16.247 0.7539 -0.6502 -0.3257 + 120TYR CE268663 5.362 8.348 16.063 0.0017 0.6304 0.3620 + 120TYR HE268664 5.411 8.252 16.054 -1.8646 -0.4801 1.3015 + 120TYR C68665 5.292 8.759 16.528 0.1044 0.3939 0.2018 + 120TYR O68666 5.223 8.712 16.615 -0.3255 -0.5928 0.0926 + 121MET N68667 5.380 8.854 16.561 0.3664 0.3258 0.2876 + 121MET HN68668 5.427 8.906 16.491 1.3137 -1.4916 -0.4915 + 121MET CA68669 5.409 8.893 16.699 -0.9143 -0.4335 -0.1956 + 121MET HA68670 5.437 8.800 16.747 0.9578 0.8141 1.2731 + 121MET CB68671 5.530 8.990 16.707 0.0318 -0.2081 -0.3855 + 121MET HB168672 5.550 9.025 16.811 0.6286 1.9982 -1.2005 + 121MET HB268673 5.500 9.071 16.638 -1.1109 -0.6462 -0.4237 + 121MET CG68674 5.659 8.925 16.663 0.5276 -0.1510 0.1043 + 121MET HG168675 5.645 8.899 16.556 1.2027 -0.5075 0.0928 + 121MET HG268676 5.676 8.833 16.723 -0.0466 -0.1714 0.2413 + 121MET SD68677 5.802 9.033 16.676 -0.0640 -0.0244 -0.0027 + 121MET CE68678 5.901 8.902 16.614 0.2387 -0.8490 0.1963 + 121MET HE168679 5.881 8.871 16.509 1.0396 1.2260 -0.6243 + 121MET HE268680 5.895 8.808 16.674 0.7683 0.0377 1.6902 + 121MET HE368681 6.009 8.929 16.613 0.3919 -1.4191 0.8978 + 121MET C68682 5.288 8.939 16.782 -0.5448 -0.1555 0.2337 + 121MET O68683 5.274 8.891 16.888 0.6991 0.0583 0.0832 + 122VAL N68684 5.198 9.017 16.719 0.2557 0.6046 -0.2790 + 122VAL HN68685 5.212 9.051 16.626 1.9183 -1.6384 -0.9398 + 122VAL CA68686 5.075 9.057 16.786 0.0540 -0.1451 -0.5153 + 122VAL HA68687 5.093 9.093 16.886 0.1391 0.3459 -0.7031 + 122VAL CB68688 4.998 9.172 16.707 0.5621 0.1386 0.3151 + 122VAL HB68689 4.971 9.137 16.605 0.3131 0.7726 0.1591 + 122VAL CG168690 4.869 9.221 16.792 0.4065 0.4743 -0.4090 + 122VAL HG1168691 4.888 9.228 16.901 0.6026 -2.1718 -0.1954 + 122VAL HG1268692 4.790 9.142 16.785 -1.2397 1.9645 0.5597 + 122VAL HG1368693 4.832 9.312 16.741 -0.2732 -0.7594 -2.2608 + 122VAL CG268694 5.091 9.292 16.704 0.9318 -0.7838 -0.1330 + 122VAL HG2168695 5.039 9.367 16.642 2.9820 1.4500 0.6565 + 122VAL HG2268696 5.187 9.269 16.652 0.1250 0.2722 -2.2105 + 122VAL HG2368697 5.119 9.342 16.799 0.0482 2.6318 -1.5215 + 122VAL C68698 4.974 8.950 16.803 -0.1949 0.3452 0.7591 + 122VAL O68699 4.912 8.935 16.911 0.5136 0.1365 0.2061 + 123ALA N68700 4.957 8.860 16.702 -0.9594 -0.2717 -0.2802 + 123ALA HN68701 5.026 8.862 16.630 0.8294 0.8408 1.3605 + 123ALA CA68702 4.855 8.757 16.710 -0.3057 0.5338 -0.3573 + 123ALA HA68703 4.763 8.793 16.753 -0.7380 1.3381 -1.8789 + 123ALA CB68704 4.833 8.704 16.569 -0.0300 0.3197 0.3827 + 123ALA HB168705 4.791 8.784 16.505 0.5810 -0.2595 -0.7909 + 123ALA HB268706 4.763 8.618 16.565 0.9741 -0.6145 1.8401 + 123ALA HB368707 4.931 8.684 16.519 0.1037 0.5821 0.5406 + 123ALA C68708 4.902 8.646 16.801 0.8791 0.0581 -0.1596 + 123ALA O68709 4.822 8.584 16.868 -0.3380 -0.1874 -0.6603 + 124GLN N68710 5.032 8.608 16.801 -0.1045 -0.4650 0.2839 + 124GLN HN68711 5.094 8.664 16.746 -1.1925 0.1896 -0.3078 + 124GLN CA68712 5.077 8.506 16.893 -0.3407 0.1484 -0.0518 + 124GLN HA68713 5.017 8.418 16.877 0.7129 -0.4269 -0.9683 + 124GLN CB68714 5.224 8.481 16.859 -0.4989 -0.4309 0.4818 + 124GLN HB168715 5.263 8.411 16.936 0.6330 0.7228 0.9902 + 124GLN HB268716 5.279 8.578 16.862 2.0518 -1.8172 1.3433 + 124GLN CG68717 5.250 8.412 16.725 -0.0980 -0.7922 -0.6478 + 124GLN HG168718 5.171 8.433 16.650 -0.3815 1.2362 0.1536 + 124GLN HG268719 5.250 8.303 16.750 2.1045 -0.6678 0.1107 + 124GLN CD68720 5.397 8.430 16.670 -0.4374 -0.2659 0.2984 + 124GLN OE168721 5.472 8.520 16.705 0.3434 -1.0001 -0.1408 + 124GLN NE268722 5.431 8.352 16.565 0.3112 0.7228 0.2274 + 124GLN HE2168723 5.356 8.292 16.536 0.5226 -0.4801 2.0100 + 124GLN HE2268724 5.522 8.365 16.525 -0.4677 2.1646 -1.2027 + 124GLN C68725 5.057 8.550 17.042 -0.5985 0.4937 -0.7400 + 124GLN O68726 5.004 8.472 17.124 -0.3131 -0.1098 0.1660 + 125CYS N68727 5.086 8.677 17.068 0.1726 0.0862 -0.0358 + 125CYS HN68728 5.122 8.735 16.995 -1.2880 -0.8970 -1.6113 + 125CYS CA68729 5.086 8.739 17.200 -0.2121 0.5357 0.3047 + 125CYS HA68730 5.131 8.675 17.275 0.7146 1.3298 0.4434 + 125CYS CB68731 5.160 8.877 17.200 -0.3190 0.0742 0.0533 + 125CYS HB168732 5.130 8.934 17.290 0.2739 -0.3602 0.5316 + 125CYS HB268733 5.154 8.943 17.110 3.8809 -0.9363 -1.2040 + 125CYS SG68734 5.335 8.851 17.205 -0.3899 0.0283 -0.2939 + 125CYS HG168735 5.355 8.852 17.074 0.4847 1.0998 -0.1638 + 125CYS C68736 4.942 8.751 17.256 -0.9841 -0.0786 -0.4097 + 125CYS O68737 4.921 8.728 17.373 -0.0215 -0.5082 0.1866 + 126LEU N68738 4.848 8.785 17.169 0.0390 -0.0664 -0.4225 + 126LEU HN68739 4.871 8.805 17.074 1.5948 1.8450 0.2858 + 126LEU CA68740 4.705 8.789 17.198 -0.4139 0.1285 -0.3929 + 126LEU HA68741 4.686 8.851 17.284 -1.1667 -1.6866 0.8016 + 126LEU CB68742 4.632 8.851 17.079 0.1373 0.0449 0.0492 + 126LEU HB168743 4.637 8.793 16.984 -0.1034 0.8779 -0.4830 + 126LEU HB268744 4.678 8.950 17.058 0.3037 -0.2451 -1.0327 + 126LEU CG68745 4.474 8.865 17.100 0.4572 0.1019 0.4762 + 126LEU HG68746 4.428 8.766 17.122 -0.5791 0.4734 0.0523 + 126LEU CD168747 4.451 8.963 17.214 -0.4940 0.5075 0.5695 + 126LEU HD1168748 4.509 9.057 17.197 1.7907 -0.8747 0.2322 + 126LEU HD1268749 4.471 8.918 17.313 -0.3013 -0.6352 0.0261 + 126LEU HD1368750 4.344 8.990 17.205 -1.5205 -3.1251 0.6522 + 126LEU CD268751 4.410 8.924 16.971 -0.1315 -0.3295 -0.1131 + 126LEU HD2168752 4.471 9.009 16.934 1.6216 -1.2975 0.4745 + 126LEU HD2268753 4.305 8.956 16.988 1.2657 3.8101 2.2473 + 126LEU HD2368754 4.411 8.843 16.895 -1.5226 -0.2390 -0.2618 + 126LEU C68755 4.652 8.652 17.236 -0.5295 -0.1326 0.2894 + 126LEU O68756 4.588 8.633 17.343 0.0144 -0.6524 0.0983 + 127GLY N68757 4.693 8.550 17.151 0.6580 0.0283 -0.4780 + 127GLY HN68758 4.741 8.583 17.070 0.4639 0.0571 -0.5820 + 127GLY CA68759 4.681 8.407 17.182 0.2741 -0.6444 -0.1897 + 127GLY HA168760 4.735 8.362 17.100 0.3812 -1.6190 0.4099 + 127GLY HA268761 4.575 8.390 17.172 -0.0736 1.6628 -0.9730 + 127GLY C68762 4.726 8.356 17.325 -0.6281 0.2030 0.9080 + 127GLY O68763 4.652 8.292 17.399 -0.8049 -0.0751 -0.4848 + 128ALA N68764 4.848 8.397 17.364 -0.4500 -0.4567 -0.3755 + 128ALA HN68765 4.901 8.465 17.315 1.3194 0.0814 2.1150 + 128ALA CA68766 4.906 8.367 17.492 0.8913 0.0161 -0.2434 + 128ALA HA68767 4.896 8.260 17.501 4.5028 -0.6157 -1.7101 + 128ALA CB68768 5.051 8.419 17.494 -0.5317 -0.3694 -0.3921 + 128ALA HB168769 5.112 8.341 17.544 -0.1924 0.3538 0.3431 + 128ALA HB268770 5.066 8.517 17.545 2.3357 0.2926 -2.2439 + 128ALA HB368771 5.096 8.422 17.393 -1.1421 -0.2722 -0.6672 + 128ALA C68772 4.840 8.435 17.607 -0.8926 -0.1907 -0.1751 + 128ALA O68773 4.829 8.377 17.717 -0.1910 0.1840 -0.3327 + 129VAL N68774 4.792 8.564 17.598 0.5427 0.0793 0.4189 + 129VAL HN68775 4.823 8.619 17.521 0.7277 2.1434 1.8732 + 129VAL CA68776 4.703 8.623 17.694 -0.1303 -0.6109 -0.0005 + 129VAL HA68777 4.746 8.620 17.793 -0.8570 -3.8696 0.3059 + 129VAL CB68778 4.674 8.769 17.655 -0.5777 0.3398 -0.0122 + 129VAL HB68779 4.627 8.765 17.554 -2.9817 -0.2774 1.0685 + 129VAL CG168780 4.576 8.831 17.755 0.3811 -0.7642 0.6266 + 129VAL HG1168781 4.479 8.780 17.771 -0.0022 0.2884 1.7927 + 129VAL HG1268782 4.561 8.938 17.730 1.6045 -0.5548 0.7127 + 129VAL HG1368783 4.638 8.843 17.847 -0.4609 1.7214 0.9620 + 129VAL CG268784 4.797 8.854 17.666 -0.5405 0.2107 -0.5376 + 129VAL HG2168785 4.865 8.830 17.582 -0.4560 -1.5446 0.0011 + 129VAL HG2268786 4.849 8.843 17.764 -2.4519 -1.1146 0.3891 + 129VAL HG2368787 4.764 8.960 17.655 1.3653 0.6644 -2.6934 + 129VAL C68788 4.572 8.549 17.703 -0.1830 -0.5454 0.4200 + 129VAL O68789 4.529 8.520 17.812 -0.1439 0.0562 -0.7847 + 130CYS N68790 4.507 8.512 17.592 -1.0656 -0.2780 0.2781 + 130CYS HN68791 4.546 8.544 17.506 -1.0634 2.0016 1.0539 + 130CYS CA68792 4.382 8.438 17.587 -0.1757 -0.5905 -0.2251 + 130CYS HA68793 4.321 8.499 17.652 1.6969 -0.5363 1.5502 + 130CYS CB68794 4.331 8.437 17.435 0.1651 0.2377 -0.3532 + 130CYS HB168795 4.233 8.385 17.439 -1.7857 3.6599 -0.0648 + 130CYS HB268796 4.404 8.393 17.364 0.3171 0.0423 -0.0762 + 130CYS SG68797 4.281 8.597 17.376 -0.3142 -0.1814 -0.1900 + 130CYS HG168798 4.402 8.639 17.340 0.6286 -0.2642 2.6056 + 130CYS C68799 4.389 8.300 17.648 -0.1259 1.4156 0.2114 + 130CYS O68800 4.305 8.257 17.719 -0.1200 -0.2911 -0.1835 + 131GLY N68801 4.491 8.225 17.619 -0.3141 0.1980 -0.2714 + 131GLY HN68802 4.562 8.246 17.553 0.2192 -0.6948 -0.0043 + 131GLY CA68803 4.503 8.089 17.685 -0.0688 0.2940 0.1021 + 131GLY HA168804 4.589 8.054 17.629 1.5493 1.2365 1.9076 + 131GLY HA268805 4.408 8.038 17.673 -0.9336 2.0259 -0.8435 + 131GLY C68806 4.536 8.079 17.833 -0.2418 -0.3497 -0.0677 + 131GLY O68807 4.485 7.991 17.903 0.3009 -0.0037 -0.1475 + 132VAL N68808 4.627 8.160 17.881 -0.2272 -1.0349 -0.2280 + 132VAL HN68809 4.680 8.222 17.825 0.4063 -0.1514 1.2827 + 132VAL CA68810 4.660 8.162 18.024 -0.6416 -0.3049 0.4072 + 132VAL HA68811 4.664 8.061 18.061 -0.1920 0.0027 1.2291 + 132VAL CB68812 4.800 8.228 18.050 -0.4642 0.3220 0.3409 + 132VAL HB68813 4.811 8.334 18.018 0.5879 -0.3999 -1.9320 + 132VAL CG168814 4.828 8.248 18.203 0.5793 -0.0242 0.5501 + 132VAL HG1168815 4.745 8.317 18.232 0.2651 -0.1729 0.0167 + 132VAL HG1268816 4.923 8.300 18.227 0.6502 0.1189 -0.0185 + 132VAL HG1368817 4.817 8.153 18.259 -2.1517 0.4403 0.9446 + 132VAL CG268818 4.909 8.145 17.978 0.2226 -0.1285 0.1358 + 132VAL HG2168819 5.004 8.150 18.036 -0.1060 -1.4575 0.8276 + 132VAL HG2268820 4.926 8.190 17.878 1.9826 -0.1623 0.3754 + 132VAL HG2368821 4.879 8.038 17.969 -2.6142 0.7347 -2.4126 + 132VAL C68822 4.545 8.239 18.097 0.5663 0.6623 0.3351 + 132VAL O68823 4.511 8.202 18.208 -0.3180 0.5901 -0.4273 + 133GLY N68824 4.476 8.325 18.023 -0.3257 -0.4213 0.1962 + 133GLY HN68825 4.515 8.352 17.935 -0.2849 0.2128 0.4074 + 133GLY CA68826 4.355 8.396 18.066 -0.6756 -0.2479 -0.3603 + 133GLY HA168827 4.318 8.463 17.989 0.2872 1.3013 0.4780 + 133GLY HA268828 4.366 8.441 18.163 -2.2421 -0.2495 -0.1606 + 133GLY C68829 4.239 8.309 18.073 0.1457 0.2026 0.1891 + 133GLY O68830 4.150 8.330 18.155 0.0498 0.0954 0.2498 + 134LEU N68831 4.247 8.203 17.988 -0.1015 0.8025 0.2329 + 134LEU HN68832 4.313 8.204 17.913 -0.8033 0.4061 -0.4049 + 134LEU CA68833 4.161 8.082 17.998 -0.4159 -0.2224 0.1874 + 134LEU HA68834 4.061 8.117 18.019 0.3760 1.5672 1.2944 + 134LEU CB68835 4.161 8.001 17.871 -0.7225 -0.0952 -0.2323 + 134LEU HB168836 4.254 7.945 17.846 -0.5927 0.5021 -1.1344 + 134LEU HB268837 4.140 8.076 17.792 0.6080 0.8188 0.2455 + 134LEU CG68838 4.053 7.885 17.869 -0.0094 -0.2493 -1.1115 + 134LEU HG68839 4.087 7.819 17.952 -0.6232 0.9945 0.1875 + 134LEU CD168840 3.915 7.944 17.909 -0.6890 -0.0219 -0.2616 + 134LEU HD1168841 3.832 7.871 17.899 -1.8969 0.8565 2.3697 + 134LEU HD1268842 3.889 8.032 17.846 0.4660 0.8714 0.4726 + 134LEU HD1368843 3.928 7.979 18.014 0.6036 -0.5888 -0.2171 + 134LEU CD268844 4.039 7.805 17.748 0.4161 0.2931 0.6383 + 134LEU HD2168845 4.130 7.756 17.709 -1.1842 -2.4748 0.1250 + 134LEU HD2268846 4.007 7.866 17.661 -1.5040 -1.5562 -0.0151 + 134LEU HD2368847 3.975 7.714 17.751 -0.2311 0.7638 1.7678 + 134LEU C68848 4.186 7.998 18.128 0.1789 0.2918 0.2903 + 134LEU O68849 4.095 7.946 18.191 -0.3206 0.1668 -0.1703 + 135VAL N68850 4.312 7.978 18.163 0.4974 0.2721 0.4216 + 135VAL HN68851 4.384 8.029 18.116 0.6129 0.9252 1.2736 + 135VAL CA68852 4.342 7.909 18.288 0.6847 0.3412 0.3594 + 135VAL HA68853 4.290 7.815 18.284 -0.2406 0.8607 -2.3690 + 135VAL CB68854 4.491 7.863 18.301 -0.2971 0.0672 0.3861 + 135VAL HB68855 4.554 7.954 18.291 1.5924 -1.3763 -1.9550 + 135VAL CG168856 4.524 7.787 18.427 0.3737 -0.5200 0.2990 + 135VAL HG1168857 4.456 7.702 18.450 0.9729 -0.9448 0.5309 + 135VAL HG1268858 4.529 7.848 18.520 -0.1380 0.2369 -0.1658 + 135VAL HG1368859 4.618 7.734 18.402 0.5664 -0.0728 0.0853 + 135VAL CG268860 4.520 7.774 18.180 -0.0483 -0.5258 0.4088 + 135VAL HG2168861 4.494 7.833 18.090 -2.1895 -0.1073 1.2423 + 135VAL HG2268862 4.456 7.682 18.181 0.6476 -1.0144 0.5726 + 135VAL HG2368863 4.626 7.742 18.170 0.6418 2.0543 -1.2854 + 135VAL C68864 4.303 7.978 18.421 -0.0703 0.1284 0.0220 + 135VAL O68865 4.254 7.920 18.515 -0.3625 0.4205 -0.2279 + 136LYS N68866 4.317 8.108 18.435 0.2042 -0.7666 -0.0887 + 136LYS HN68867 4.356 8.163 18.361 -1.4897 0.0192 -0.4463 + 136LYS CA68868 4.278 8.182 18.549 0.3608 0.4863 0.0859 + 136LYS HA68869 4.305 8.142 18.645 -1.3894 -0.9306 0.0398 + 136LYS CB68870 4.345 8.317 18.546 -0.6380 0.7395 0.0610 + 136LYS HB168871 4.315 8.367 18.451 1.8738 0.3076 -1.0405 + 136LYS HB268872 4.454 8.295 18.545 -0.8809 -0.7769 1.5952 + 136LYS CG68873 4.313 8.406 18.664 -0.6713 -1.1154 0.8421 + 136LYS HG168874 4.306 8.340 18.753 -0.9045 -3.8251 -1.0778 + 136LYS HG268875 4.220 8.461 18.639 1.0453 1.3323 -0.6188 + 136LYS CD68876 4.422 8.520 18.691 0.2097 -0.3576 -0.4116 + 136LYS HD168877 4.426 8.569 18.591 -2.2810 -0.9393 -0.8714 + 136LYS HD268878 4.518 8.473 18.720 0.3110 -1.0013 -1.7070 + 136LYS CE68879 4.384 8.620 18.794 -0.2074 -0.0075 0.2012 + 136LYS HE168880 4.371 8.575 18.895 -0.4738 1.5767 0.9068 + 136LYS HE268881 4.299 8.684 18.761 0.2723 1.1971 1.2279 + 136LYS NZ68882 4.498 8.717 18.811 -0.8283 0.1897 -0.6443 + 136LYS HZ168883 4.552 8.689 18.896 -0.9534 -0.0386 -0.6406 + 136LYS HZ268884 4.464 8.812 18.839 -0.5940 0.2518 -0.5612 + 136LYS HZ368885 4.560 8.732 18.729 -0.8114 1.3950 -0.4328 + 136LYS C68886 4.129 8.188 18.562 -0.0054 -0.7915 -0.0981 + 136LYS O68887 4.080 8.187 18.670 -0.1702 -0.0527 -0.5312 + 137ALA N68888 4.048 8.202 18.447 -0.2814 -0.2525 -0.2610 + 137ALA HN68889 4.092 8.203 18.358 2.3644 -4.1852 0.7755 + 137ALA CA68890 3.901 8.189 18.444 -0.2670 0.4811 0.0354 + 137ALA HA68891 3.857 8.267 18.504 0.9657 1.3570 -0.1588 + 137ALA CB68892 3.855 8.205 18.291 -0.0516 -0.2044 -0.2105 + 137ALA HB168893 3.933 8.156 18.229 1.5362 2.0450 -0.1253 + 137ALA HB268894 3.855 8.310 18.255 2.7676 0.6258 1.8389 + 137ALA HB368895 3.756 8.162 18.265 0.1202 -1.5463 1.2322 + 137ALA C68896 3.858 8.049 18.496 -0.4876 -0.2807 -0.4354 + 137ALA O68897 3.780 8.037 18.587 0.3522 -0.0734 0.0120 + 138PHE N68898 3.924 7.936 18.450 1.2277 -0.1139 0.0504 + 138PHE HN68899 3.982 7.945 18.369 -1.2138 1.1374 -1.7167 + 138PHE CA68900 3.895 7.800 18.497 0.1673 0.3685 0.5621 + 138PHE HA68901 3.789 7.784 18.508 -0.1880 0.5839 -1.9224 + 138PHE CB68902 3.967 7.695 18.406 0.3768 0.0687 -0.0465 + 138PHE HB168903 3.969 7.594 18.452 -0.1899 -1.2235 -2.6740 + 138PHE HB268904 4.071 7.730 18.386 0.4645 -0.4685 -0.5431 + 138PHE CG68905 3.896 7.690 18.268 0.7230 -0.1068 -0.4863 + 138PHE CD168906 3.944 7.592 18.180 0.0368 -0.2684 0.3104 + 138PHE HD168907 4.024 7.527 18.213 -0.7514 -1.7659 -0.6187 + 138PHE CE168908 3.862 7.570 18.065 -0.3416 -0.1140 0.4418 + 138PHE HE168909 3.893 7.486 18.004 0.0828 0.7404 -0.5473 + 138PHE CZ68910 3.746 7.642 18.033 -0.5023 -0.4027 0.3022 + 138PHE HZ68911 3.703 7.618 17.936 1.7020 -0.6289 -0.6780 + 138PHE CD268912 3.778 7.762 18.240 0.7006 -0.3635 0.4828 + 138PHE HD268913 3.732 7.833 18.308 0.6052 -0.7891 0.8615 + 138PHE CE268914 3.700 7.742 18.123 -0.0900 0.6235 0.3581 + 138PHE HE268915 3.603 7.787 18.110 -0.9714 -1.2757 -0.0665 + 138PHE C68916 3.929 7.766 18.643 0.2487 0.1392 0.2922 + 138PHE O68917 3.856 7.691 18.707 -0.0147 -0.1502 -0.3772 + 139MET N68918 4.039 7.817 18.693 0.1250 -0.3235 -0.2587 + 139MET HN68919 4.094 7.868 18.628 -2.0518 -0.3722 -2.2475 + 139MET CA68920 4.098 7.764 18.819 -0.3841 -0.2316 0.3319 + 139MET HA68921 4.014 7.737 18.881 0.0966 0.8635 1.5054 + 139MET CB68922 4.177 7.632 18.805 0.3630 0.4390 -0.6824 + 139MET HB168923 4.097 7.555 18.791 0.3050 0.5894 -1.1826 + 139MET HB268924 4.220 7.611 18.905 -1.7974 2.5068 0.8002 + 139MET CG68925 4.272 7.617 18.682 -0.1189 0.0235 -0.2792 + 139MET HG168926 4.368 7.661 18.717 0.4358 -2.5902 1.7809 + 139MET HG268927 4.231 7.668 18.592 -1.1556 0.4668 0.4151 + 139MET SD68928 4.308 7.444 18.640 -0.2263 0.0286 0.0886 + 139MET CE68929 4.273 7.451 18.459 -0.1481 -0.2231 0.4685 + 139MET HE168930 4.327 7.529 18.401 -1.2806 1.1823 1.2445 + 139MET HE268931 4.166 7.480 18.446 0.3945 1.4562 -0.5732 + 139MET HE368932 4.295 7.352 18.413 2.1500 0.5178 -0.1495 + 139MET C68933 4.177 7.878 18.894 -0.9342 -0.2236 -0.1924 + 139MET O68934 4.297 7.865 18.920 0.0150 0.4003 -0.3773 + 140LYS N68935 4.101 7.987 18.931 -0.0717 0.1529 -0.9609 + 140LYS HN68936 4.002 7.984 18.923 -0.0741 0.0996 -0.9076 + 140LYS CA68937 4.157 8.110 18.992 0.4899 0.5676 -0.0522 + 140LYS HA68938 4.228 8.138 18.915 -0.2333 0.4699 -0.7612 + 140LYS CB68939 4.063 8.240 19.001 -0.3170 -0.7255 0.0015 + 140LYS HB168940 3.975 8.198 19.053 -0.2314 -1.3538 -0.3561 + 140LYS HB268941 4.036 8.262 18.895 -2.0249 -0.2326 0.5109 + 140LYS CG68942 4.103 8.368 19.078 0.1616 0.2200 -0.3121 + 140LYS HG168943 4.029 8.443 19.043 -1.3444 -1.2697 -0.4556 + 140LYS HG268944 4.210 8.389 19.055 0.8522 0.4387 2.5861 + 140LYS CD68945 4.096 8.343 19.226 0.0861 -0.1127 0.4564 + 140LYS HD168946 4.199 8.320 19.259 0.9167 1.9513 -0.4896 + 140LYS HD268947 4.032 8.257 19.253 0.0613 0.3705 1.9913 + 140LYS CE68948 4.049 8.471 19.303 0.5879 0.0323 0.0114 + 140LYS HE168949 3.945 8.483 19.268 0.7968 -0.6365 -0.8795 + 140LYS HE268950 4.105 8.565 19.282 1.2131 -0.4599 -0.6078 + 140LYS NZ68951 4.059 8.457 19.450 -0.4459 -0.1568 0.0751 + 140LYS HZ168952 4.016 8.366 19.477 0.3828 -0.6991 -0.3942 + 140LYS HZ268953 4.000 8.532 19.491 -1.3243 0.0563 -1.5067 + 140LYS HZ368954 4.154 8.467 19.490 -0.4261 2.5668 -0.4385 + 140LYS C68955 4.242 8.093 19.118 -0.1690 0.2174 0.3993 + 140LYS O68956 4.356 8.140 19.109 -0.1282 -0.0792 0.6176 + 141PRO N68957 4.207 8.028 19.228 0.0897 0.5763 0.2903 + 141PRO CD68958 4.070 7.966 19.252 -0.2774 -0.5218 0.4809 + 141PRO HD168959 4.063 7.880 19.181 1.9270 0.9009 -1.6087 + 141PRO HD268960 3.985 8.037 19.238 1.0881 0.6512 -3.0052 + 141PRO CA68961 4.298 8.029 19.346 -0.2887 0.2625 -0.0760 + 141PRO HA68962 4.335 8.130 19.356 -0.2613 0.5174 -2.3273 + 141PRO CB68963 4.203 7.980 19.469 0.4826 0.0737 0.2447 + 141PRO HB168964 4.175 8.068 19.531 1.3257 -0.3677 1.2834 + 141PRO HB268965 4.259 7.913 19.537 1.4121 -1.8661 -2.3070 + 141PRO CG68966 4.084 7.902 19.394 0.0914 -0.1641 -0.1725 + 141PRO HG168967 4.113 7.796 19.384 0.6725 0.0065 -0.3065 + 141PRO HG268968 3.988 7.918 19.449 0.7294 0.1932 0.8594 + 141PRO C68969 4.415 7.951 19.322 -0.3394 0.3181 -0.2929 + 141PRO O68970 4.525 7.995 19.358 -0.4999 -0.1698 0.6813 + 142TYR N68971 4.391 7.833 19.258 -0.1258 0.0130 0.4428 + 142TYR HN68972 4.301 7.801 19.232 -0.6619 0.9375 1.1020 + 142TYR CA68973 4.503 7.742 19.228 -0.2114 0.0214 0.0142 + 142TYR HA68974 4.556 7.715 19.318 -1.3437 -1.1523 0.3545 + 142TYR CB68975 4.455 7.608 19.165 -0.5905 0.5878 -0.1854 + 142TYR HB168976 4.528 7.525 19.151 -2.9312 -1.3367 -1.6523 + 142TYR HB268977 4.429 7.630 19.060 0.3183 -0.3028 -0.6170 + 142TYR CG68978 4.332 7.544 19.233 -0.1334 0.4376 -0.1613 + 142TYR CD168979 4.343 7.461 19.349 -0.3341 0.0119 -0.0661 + 142TYR HD168980 4.441 7.427 19.381 0.7255 -0.6037 -3.5739 + 142TYR CE168981 4.233 7.394 19.397 -0.3308 -0.0581 0.5746 + 142TYR HE168982 4.247 7.319 19.473 1.1579 -0.5810 -0.1659 + 142TYR CZ68983 4.106 7.427 19.354 -0.0591 0.2768 0.4864 + 142TYR OH68984 3.992 7.361 19.400 -0.0403 -0.1610 -0.3747 + 142TYR HH68985 4.014 7.311 19.479 2.9304 1.2043 -0.1712 + 142TYR CD268986 4.201 7.579 19.190 -0.0743 0.3791 -0.0791 + 142TYR HD268987 4.184 7.647 19.108 0.1332 -0.2284 -0.6355 + 142TYR CE268988 4.088 7.523 19.254 0.3141 0.0435 -0.6081 + 142TYR HE268989 3.987 7.549 19.228 0.2164 -0.2152 -0.4934 + 142TYR C68990 4.607 7.813 19.131 0.0665 -0.5445 0.1742 + 142TYR O68991 4.726 7.806 19.157 0.0476 -0.3624 -0.5623 + 143TYR N68992 4.562 7.887 19.028 -0.5231 -0.0985 -0.0310 + 143TYR HN68993 4.465 7.902 19.013 -0.2014 1.4570 -0.8354 + 143TYR CA68994 4.652 7.962 18.945 -1.0491 -0.2889 0.1424 + 143TYR HA68995 4.725 7.897 18.899 0.4596 0.3302 1.6048 + 143TYR CB68996 4.559 8.022 18.839 0.0935 -0.1017 -0.1822 + 143TYR HB168997 4.485 8.087 18.891 -0.6784 0.3188 -1.7416 + 143TYR HB268998 4.496 7.944 18.791 0.9504 -1.9790 1.5650 + 143TYR CG68999 4.632 8.116 18.737 0.0837 -0.1619 -0.1545 + 143TYR CD169000 4.691 8.064 18.614 -0.0275 -0.3357 -0.5215 + 143TYR HD169001 4.686 7.958 18.598 -1.2342 -0.3680 -0.0565 + 143TYR CE169002 4.778 8.145 18.539 0.1108 -0.5508 0.2300 + 143TYR HE169003 4.838 8.101 18.461 -0.2723 0.7718 -0.8512 + 143TYR CZ69004 4.796 8.277 18.575 -0.0969 0.4216 -0.1542 + 143TYR OH69005 4.890 8.349 18.500 -0.1710 0.1539 0.3361 + 143TYR HH69006 4.926 8.290 18.434 0.1367 0.4746 0.2201 + 143TYR CD269007 4.645 8.259 18.763 0.0381 0.4078 0.2084 + 143TYR HD269008 4.603 8.307 18.850 1.3145 -0.3669 1.2932 + 143TYR CE269009 4.732 8.331 18.683 0.5544 -0.2781 0.4648 + 143TYR HE269010 4.738 8.437 18.703 -0.5119 -0.4950 2.1477 + 143TYR C69011 4.730 8.069 19.026 0.1525 -0.1512 0.4893 + 143TYR O69012 4.851 8.088 19.011 0.6737 -0.6521 -0.2220 + 144ASN N69013 4.661 8.141 19.113 0.4218 -0.3388 0.1968 + 144ASN HN69014 4.565 8.113 19.113 -0.2527 1.6825 2.1520 + 144ASN CA69015 4.713 8.251 19.198 0.5185 -0.2209 -0.2660 + 144ASN HA69016 4.775 8.310 19.133 0.3214 0.3639 0.0735 + 144ASN CB69017 4.597 8.335 19.260 -0.8861 -0.2363 -0.9160 + 144ASN HB169018 4.645 8.400 19.337 -2.3066 -0.7722 0.4769 + 144ASN HB269019 4.517 8.284 19.317 -0.7395 0.5087 -0.0176 + 144ASN CG69020 4.529 8.430 19.167 0.2010 -0.2133 -0.2959 + 144ASN OD169021 4.556 8.440 19.046 0.9495 0.2163 0.0944 + 144ASN ND269022 4.426 8.502 19.228 -0.1042 0.3090 0.1138 + 144ASN HD2169023 4.406 8.500 19.325 -0.6413 1.0684 0.0288 + 144ASN HD2269024 4.389 8.571 19.166 1.4768 1.4335 0.3635 + 144ASN C69025 4.812 8.216 19.309 0.2530 -0.2557 -0.9411 + 144ASN O69026 4.916 8.278 19.321 0.3178 -0.2831 0.1536 + 145SER N69027 4.777 8.103 19.372 -0.5745 0.0958 -0.2879 + 145SER HN69028 4.684 8.068 19.374 -0.3477 -0.5107 1.3342 + 145SER CA69029 4.854 8.035 19.475 -1.0512 1.0010 0.4304 + 145SER HA69030 4.898 8.113 19.536 2.1907 -0.4618 0.2052 + 145SER CB69031 4.771 7.933 19.558 0.2160 0.2103 -0.1651 + 145SER HB169032 4.679 7.989 19.587 0.0571 -0.6302 0.9858 + 145SER HB269033 4.823 7.896 19.648 -0.0170 0.0842 -0.0815 + 145SER OG69034 4.725 7.826 19.478 0.2823 -0.4010 -0.2107 + 145SER HG169035 4.671 7.873 19.414 2.3882 1.7099 -0.5675 + 145SER C69036 4.981 7.968 19.428 -0.4034 -0.2077 1.0759 + 145SER O69037 5.084 7.979 19.498 0.3548 0.3552 -0.6945 + 146LEU N69038 4.980 7.905 19.304 0.1117 0.4974 -0.1351 + 146LEU HN69039 4.893 7.897 19.256 1.5447 -1.8497 -2.6205 + 146LEU CA69040 5.096 7.834 19.251 0.1560 0.5461 0.4307 + 146LEU HA69041 5.167 7.804 19.326 1.4784 0.0219 -0.9736 + 146LEU CB69042 5.046 7.698 19.185 0.7460 0.4547 -0.4932 + 146LEU HB169043 5.128 7.643 19.134 -0.8459 -1.0667 -1.5239 + 146LEU HB269044 4.981 7.730 19.101 0.7527 0.3607 -0.5352 + 146LEU CG69045 4.949 7.609 19.279 0.1839 0.1371 0.1788 + 146LEU HG69046 4.866 7.673 19.315 -0.6762 0.4003 -2.0851 + 146LEU CD169047 4.880 7.506 19.202 0.1155 -0.0185 -0.0408 + 146LEU HD1169048 4.792 7.459 19.252 -1.4579 0.1436 -2.4818 + 146LEU HD1269049 4.942 7.422 19.164 0.5342 0.3656 -0.2138 + 146LEU HD1369050 4.834 7.552 19.111 0.0219 2.3503 1.1192 + 146LEU CD269051 5.021 7.553 19.399 0.3303 -0.0322 0.7125 + 146LEU HD2169052 4.958 7.482 19.458 -0.2672 0.2585 0.4356 + 146LEU HD2269053 5.057 7.639 19.459 -0.1681 1.3754 -0.9153 + 146LEU HD2369054 5.105 7.487 19.369 -1.9725 -1.6356 -2.8216 + 146LEU C69055 5.183 7.907 19.154 -0.2725 0.3126 -0.0669 + 146LEU O69056 5.271 7.847 19.092 -0.5087 -0.1365 1.1100 + 147GLY N69057 5.164 8.042 19.147 -0.0811 0.4342 -0.0989 + 147GLY HN69058 5.094 8.087 19.201 1.2741 0.0522 2.0814 + 147GLY CA69059 5.257 8.130 19.076 0.1584 0.0742 -0.6994 + 147GLY HA169060 5.363 8.108 19.077 0.6986 2.4266 1.1904 + 147GLY HA269061 5.240 8.226 19.121 1.0339 -1.5721 3.5591 + 147GLY C69062 5.226 8.139 18.929 -0.2225 -0.9321 0.4791 + 147GLY O69063 5.293 8.215 18.857 -0.2122 -0.2502 0.0195 + 148GLY N69064 5.119 8.075 18.871 0.2957 -0.5976 0.8280 + 148GLY HN69065 5.070 8.010 18.930 0.2595 -2.0220 -0.7002 + 148GLY CA69066 5.049 8.107 18.747 0.4214 -0.5628 -0.4537 + 148GLY HA169067 5.020 8.210 18.761 -0.0333 -0.7152 -0.2432 + 148GLY HA269068 4.966 8.039 18.733 1.5813 -2.0570 -0.2779 + 148GLY C69069 5.123 8.088 18.615 -0.7903 0.2223 -0.5084 + 148GLY O69070 5.103 8.142 18.510 -0.7279 0.4428 -0.3991 + 149GLY N69071 5.223 7.997 18.612 -0.2797 -0.4998 0.4656 + 149GLY HN69072 5.227 7.940 18.694 -1.5511 0.3257 1.1245 + 149GLY CA69073 5.325 7.981 18.504 -0.8129 0.9096 -0.1199 + 149GLY HA169074 5.275 7.945 18.415 0.7334 -1.0977 -0.2691 + 149GLY HA269075 5.387 7.897 18.533 0.4593 2.0413 0.5319 + 149GLY C69076 5.415 8.095 18.477 -0.1702 0.0990 -0.4276 + 149GLY O69077 5.479 8.097 18.372 -0.3824 -0.1981 -0.2841 + 150ALA N69078 5.433 8.194 18.569 0.0042 -0.6763 -0.0141 + 150ALA HN69079 5.365 8.191 18.642 -0.6255 -0.4251 -0.5897 + 150ALA CA69080 5.513 8.317 18.555 -0.3182 0.1771 0.2570 + 150ALA HA69081 5.474 8.369 18.469 -2.8117 0.6424 1.5513 + 150ALA CB69082 5.496 8.412 18.668 0.2492 0.1692 0.1667 + 150ALA HB169083 5.390 8.437 18.692 0.6295 0.3850 1.7702 + 150ALA HB269084 5.542 8.509 18.643 -2.4935 0.8139 -3.2135 + 150ALA HB369085 5.535 8.370 18.764 1.4757 -0.7749 -0.7092 + 150ALA C69086 5.664 8.290 18.528 1.1037 -0.1181 0.5127 + 150ALA O69087 5.714 8.200 18.584 0.6989 0.2607 0.3786 + 151ASN N69088 5.731 8.366 18.443 -0.5702 0.7247 0.7873 + 151ASN HN69089 5.685 8.446 18.404 -0.0962 1.0771 0.9498 + 151ASN CA69090 5.873 8.353 18.422 0.5285 0.3167 -1.0048 + 151ASN HA69091 5.898 8.256 18.461 -2.2359 0.4488 1.4627 + 151ASN CB69092 5.927 8.365 18.278 0.4516 -0.3196 -1.0352 + 151ASN HB169093 6.037 8.375 18.268 0.3844 1.9794 -0.0758 + 151ASN HB269094 5.884 8.451 18.223 -1.3307 -0.2429 0.4130 + 151ASN CG69095 5.879 8.248 18.194 0.2239 -0.0352 0.5676 + 151ASN OD169096 5.793 8.270 18.106 0.9653 0.0911 0.0209 + 151ASN ND269097 5.934 8.130 18.214 -0.6529 0.1057 0.5811 + 151ASN HD2169098 5.908 8.047 18.165 0.7171 -0.8154 1.3477 + 151ASN HD2269099 6.000 8.126 18.289 -0.9125 -1.7598 0.7473 + 151ASN C69100 5.950 8.448 18.510 0.0188 -0.3838 -0.2756 + 151ASN O69101 5.931 8.570 18.511 -0.0988 -0.0621 -0.2500 + 152MET N69102 6.035 8.389 18.602 -0.1584 0.7690 -0.3938 + 152MET HN69103 6.050 8.291 18.614 -1.2784 0.7590 1.2956 + 152MET CA69104 6.127 8.470 18.684 -0.2060 0.6128 0.1959 + 152MET HA69105 6.160 8.547 18.615 -0.5019 -1.5660 -2.5399 + 152MET CB69106 6.050 8.521 18.808 -0.1806 0.0286 0.8199 + 152MET HB169107 5.974 8.595 18.775 0.6968 0.0076 -1.3574 + 152MET HB269108 6.122 8.576 18.871 0.4516 -0.9819 1.0020 + 152MET CG69109 5.974 8.414 18.891 -0.0098 -0.3244 0.1723 + 152MET HG169110 6.049 8.339 18.922 -0.8644 -0.9782 0.7239 + 152MET HG269111 5.910 8.359 18.818 0.3633 1.5061 -1.6017 + 152MET SD69112 5.875 8.470 19.035 0.0529 -0.4570 -0.0631 + 152MET CE69113 5.740 8.552 18.938 -0.7855 0.6041 -0.1566 + 152MET HE169114 5.760 8.641 18.874 0.3496 -0.0928 -0.7960 + 152MET HE269115 5.665 8.586 19.012 1.0107 2.5879 0.8572 + 152MET HE369116 5.689 8.475 18.876 0.7677 -1.5499 1.1129 + 152MET C69117 6.255 8.391 18.720 0.4075 0.2174 -0.7197 + 152MET O69118 6.245 8.270 18.717 0.2775 -0.4255 0.3220 + 153VAL N69119 6.366 8.456 18.766 0.6585 0.1419 0.0090 + 153VAL HN69120 6.363 8.555 18.769 1.1868 0.1393 0.9822 + 153VAL CA69121 6.493 8.393 18.786 0.0525 -0.4296 -0.3125 + 153VAL HA69122 6.511 8.326 18.704 -0.6656 0.3155 -1.0947 + 153VAL CB69123 6.616 8.487 18.792 0.3423 -0.3370 0.4278 + 153VAL HB69124 6.601 8.565 18.870 -2.1358 -0.6843 0.3837 + 153VAL CG169125 6.744 8.412 18.814 -0.3742 0.0586 -0.6105 + 153VAL HG1169126 6.833 8.462 18.770 0.1247 -0.3502 -0.0849 + 153VAL HG1269127 6.739 8.316 18.758 2.6923 -0.8097 0.3788 + 153VAL HG1369128 6.755 8.371 18.917 0.0225 -4.0305 -2.0845 + 153VAL CG269129 6.621 8.561 18.654 0.6117 -0.3124 0.1421 + 153VAL HG2169130 6.630 8.489 18.569 1.5589 0.6197 -0.5678 + 153VAL HG2269131 6.715 8.619 18.656 2.4514 -3.0266 -1.2497 + 153VAL HG2369132 6.531 8.622 18.632 1.3675 0.3021 -1.3836 + 153VAL C69133 6.488 8.318 18.919 0.4929 0.2169 0.9772 + 153VAL O69134 6.460 8.379 19.025 -0.2336 0.5697 -0.0468 + 154ALA N69135 6.525 8.193 18.921 0.5770 -0.2375 -0.9481 + 154ALA HN69136 6.546 8.145 18.836 0.0400 -1.8104 -0.2393 + 154ALA CA69137 6.536 8.115 19.043 0.5282 0.3709 -0.2107 + 154ALA HA69138 6.446 8.137 19.098 -1.3042 2.3013 -3.6305 + 154ALA CB69139 6.540 7.971 19.007 0.3861 0.1181 -0.7385 + 154ALA HB169140 6.536 7.911 19.101 3.3714 0.6377 -0.1831 + 154ALA HB269141 6.635 7.949 18.955 1.1533 0.4390 0.4835 + 154ALA HB369142 6.457 7.936 18.941 0.3740 -1.2012 -0.0591 + 154ALA C69143 6.653 8.149 19.136 0.4209 0.3444 -0.2058 + 154ALA O69144 6.752 8.203 19.088 -0.2665 -0.4385 0.3894 + 155PRO N69145 6.650 8.130 19.266 0.0226 -0.0636 -0.2352 + 155PRO CD69146 6.534 8.077 19.339 0.0873 -0.3204 0.4153 + 155PRO HD169147 6.542 7.967 19.327 -1.9339 -0.3684 -1.1014 + 155PRO HD269148 6.435 8.112 19.300 0.5872 -1.3777 -2.0471 + 155PRO CA69149 6.751 8.168 19.370 -0.0003 -0.1904 -0.5891 + 155PRO HA69150 6.764 8.275 19.367 2.1418 -0.2586 2.4476 + 155PRO CB69151 6.697 8.114 19.509 -0.2383 0.1756 0.4480 + 155PRO HB169152 6.740 8.176 19.590 2.1130 0.0984 -0.6335 + 155PRO HB269153 6.731 8.009 19.521 0.2796 0.4861 1.8304 + 155PRO CG69154 6.550 8.126 19.485 0.1663 0.2401 0.0678 + 155PRO HG169155 6.485 8.069 19.555 -0.8730 2.2562 0.8003 + 155PRO HG269156 6.511 8.230 19.489 -2.5483 -0.6089 -1.5219 + 155PRO C69157 6.892 8.121 19.341 0.2580 1.1063 -0.4920 + 155PRO O69158 6.917 8.001 19.306 -0.5061 0.0728 0.0709 + 156GLY N69159 6.991 8.203 19.365 -0.5978 -0.1359 0.0563 + 156GLY HN69160 6.977 8.294 19.402 0.9395 -0.4678 1.5880 + 156GLY CA69161 7.133 8.182 19.353 0.0316 -0.1644 0.1733 + 156GLY HA169162 7.148 8.080 19.382 1.0309 0.0389 0.4020 + 156GLY HA269163 7.185 8.250 19.420 0.7808 -1.0624 0.5162 + 156GLY C69164 7.204 8.194 19.215 -0.4412 0.1101 -0.7645 + 156GLY O69165 7.324 8.220 19.212 0.2965 0.3273 0.4268 + 157TYR N69166 7.125 8.175 19.105 -0.5001 0.1839 -0.5210 + 157TYR HN69167 7.029 8.159 19.126 -0.5126 -0.3146 -0.9454 + 157TYR CA69168 7.166 8.195 18.971 0.1863 -0.4128 -0.1382 + 157TYR HA69169 7.255 8.135 18.959 -0.5414 -1.6877 0.5920 + 157TYR CB69170 7.062 8.150 18.867 0.2654 -0.2838 -0.7537 + 157TYR HB169171 7.100 8.178 18.766 1.5787 0.7609 -0.0120 + 157TYR HB269172 6.963 8.195 18.891 -0.1620 -1.2628 -0.6678 + 157TYR CG69173 7.047 7.997 18.874 0.5408 0.8519 -0.0964 + 157TYR CD169174 7.152 7.922 18.831 0.0772 0.3080 -0.5999 + 157TYR HD169175 7.237 7.978 18.794 -0.2937 -0.3230 -2.5635 + 157TYR CE169176 7.133 7.783 18.817 -0.3164 -0.7813 -0.3084 + 157TYR HE169177 7.205 7.721 18.766 1.2990 2.5124 -2.4371 + 157TYR CZ69178 7.012 7.724 18.859 -0.5830 -0.1130 -0.4405 + 157TYR OH69179 6.989 7.582 18.845 -0.1853 0.5558 0.6388 + 157TYR HH69180 6.898 7.566 18.871 0.1737 -2.1600 0.4664 + 157TYR CD269181 6.927 7.937 18.913 -0.4667 -0.1299 -0.1651 + 157TYR HD269182 6.847 8.006 18.935 -1.3095 -1.0539 -0.2666 + 157TYR CE269183 6.912 7.801 18.913 -0.2384 -0.7791 0.0432 + 157TYR HE269184 6.809 7.775 18.932 0.0202 -1.4651 0.5512 + 157TYR C69185 7.196 8.341 18.941 0.4437 -0.0478 -0.3192 + 157TYR O69186 7.118 8.434 18.959 0.1148 0.4336 0.3602 + 158SER N69187 7.317 8.363 18.885 0.1044 0.1836 -0.2092 + 158SER HN69188 7.380 8.288 18.866 -0.1610 0.0652 -0.6470 + 158SER CA69189 7.361 8.496 18.840 -0.3377 0.5543 -0.1355 + 158SER HA69190 7.356 8.557 18.929 3.3223 0.8731 -0.0134 + 158SER CB69191 7.516 8.507 18.814 0.2223 -0.5483 -0.1811 + 158SER HB169192 7.553 8.493 18.918 -1.9913 -0.3310 0.7014 + 158SER HB269193 7.550 8.607 18.781 -0.9418 0.8677 2.6105 + 158SER OG69194 7.555 8.407 18.716 0.0411 -0.3623 0.8877 + 158SER HG169195 7.641 8.383 18.751 1.2761 3.8300 1.2775 + 158SER C69196 7.277 8.551 18.730 -0.0705 -0.2664 0.2261 + 158SER O69197 7.212 8.484 18.651 -0.3183 0.4751 0.6641 + 159THR N69198 7.276 8.685 18.717 -0.3353 -0.3748 0.1603 + 159THR HN69199 7.327 8.748 18.776 -0.9500 -1.1907 1.6051 + 159THR CA69200 7.196 8.757 18.613 0.0993 0.4036 -0.3308 + 159THR HA69201 7.093 8.728 18.624 -0.2506 1.7891 0.2325 + 159THR CB69202 7.198 8.908 18.635 0.4917 0.5843 0.5568 + 159THR HB69203 7.299 8.952 18.647 0.3694 1.6773 -1.9409 + 159THR OG169204 7.132 8.923 18.764 -0.8295 -0.4897 0.4728 + 159THR HG169205 7.156 9.010 18.797 -1.8400 -0.8678 2.3244 + 159THR CG269206 7.108 8.986 18.537 -0.3087 0.0210 0.4366 + 159THR HG2169207 7.145 8.978 18.433 -1.0734 0.8132 0.0958 + 159THR HG2269208 7.101 9.092 18.570 1.4900 0.3290 -0.0947 + 159THR HG2369209 7.004 8.947 18.528 -0.4254 -0.0905 1.9280 + 159THR C69210 7.249 8.719 18.472 -0.0317 -0.2862 0.1861 + 159THR O69211 7.172 8.722 18.373 -0.2698 0.3659 -0.1214 + 160GLY N69212 7.380 8.697 18.464 -0.3706 0.1318 -0.8377 + 160GLY HN69213 7.439 8.704 18.544 0.6281 -0.9673 -1.4378 + 160GLY CA69214 7.447 8.649 18.345 -0.2446 -0.1476 0.7535 + 160GLY HA169215 7.554 8.663 18.354 -0.3889 1.1898 0.5830 + 160GLY HA269216 7.406 8.707 18.263 -0.9886 -0.9464 0.5407 + 160GLY C69217 7.404 8.511 18.309 0.2840 0.1441 0.4256 + 160GLY O69218 7.367 8.488 18.194 0.1773 0.8581 0.1121 + 161THR N69219 7.407 8.422 18.406 -0.5537 -0.0285 0.3555 + 161THR HN69220 7.440 8.452 18.495 -0.7790 2.9279 -0.4491 + 161THR CA69221 7.355 8.282 18.389 0.2664 -0.2182 -0.4044 + 161THR HA69222 7.414 8.229 18.316 0.9706 -0.9852 0.6815 + 161THR CB69223 7.364 8.211 18.525 0.8227 -0.6328 -0.1258 + 161THR HB69224 7.324 8.265 18.614 0.2668 -0.4047 -0.5119 + 161THR OG169225 7.503 8.189 18.538 -0.4101 -0.0360 0.3443 + 161THR HG169226 7.538 8.265 18.586 -1.0814 0.8243 -0.5057 + 161THR CG269227 7.278 8.073 18.527 -0.8982 -0.3692 -0.1396 + 161THR HG2169228 7.278 8.030 18.425 -1.1845 -1.5125 0.3322 + 161THR HG2269229 7.177 8.087 18.572 -0.0029 -1.3021 2.3184 + 161THR HG2369230 7.334 8.010 18.599 3.7883 1.9006 -1.3921 + 161THR C69231 7.209 8.287 18.342 -0.3152 -0.3473 0.1845 + 161THR O69232 7.170 8.213 18.251 0.1492 0.1303 0.1382 + 162ALA N69233 7.117 8.370 18.396 -0.6719 -0.8602 -0.1108 + 162ALA HN69234 7.147 8.431 18.469 0.8477 -1.3436 -0.2965 + 162ALA CA69235 6.985 8.372 18.348 0.1946 -0.3293 -0.8569 + 162ALA HA69236 6.942 8.273 18.356 0.9927 -0.8021 -2.1764 + 162ALA CB69237 6.911 8.471 18.441 -0.1717 0.5410 0.1372 + 162ALA HB169238 6.802 8.479 18.423 -0.2688 0.9744 0.8678 + 162ALA HB269239 6.944 8.576 18.426 -1.0537 0.4989 -2.8237 + 162ALA HB369240 6.924 8.446 18.548 1.7318 2.4541 0.4279 + 162ALA C69241 6.971 8.414 18.200 -0.1949 0.3612 -0.7729 + 162ALA O69242 6.898 8.343 18.127 0.1852 0.1850 0.3366 + 163VAL N69243 7.042 8.516 18.160 0.0545 0.0778 0.9107 + 163VAL HN69244 7.091 8.560 18.235 -0.8601 -1.9384 2.8022 + 163VAL CA69245 7.051 8.567 18.020 0.1725 -0.4947 0.5155 + 163VAL HA69246 6.950 8.589 17.988 1.6147 0.2233 -4.4284 + 163VAL CB69247 7.126 8.702 18.010 0.4580 -0.4821 -0.5084 + 163VAL HB69248 7.219 8.686 18.068 -0.8129 1.1247 2.1333 + 163VAL CG169249 7.137 8.740 17.869 -0.7397 -1.0132 -0.9556 + 163VAL HG1169250 7.172 8.657 17.804 1.1618 -0.3203 -0.8797 + 163VAL HG1269251 7.203 8.830 17.874 -0.7856 -0.9991 -0.6098 + 163VAL HG1369252 7.035 8.773 17.842 -0.5905 1.5649 1.1954 + 163VAL CG269253 7.046 8.808 18.082 0.4080 -0.7808 0.4721 + 163VAL HG2169254 6.951 8.819 18.025 0.7815 -0.3164 -0.0647 + 163VAL HG2269255 7.094 8.907 18.067 0.5761 -1.0370 -0.7239 + 163VAL HG2369256 7.028 8.783 18.189 0.8407 0.3041 0.8151 + 163VAL C69257 7.101 8.461 17.926 0.2211 0.3874 -1.3603 + 163VAL O69258 7.049 8.428 17.824 0.0159 -0.2167 -0.0938 + 164GLY N69259 7.212 8.402 17.965 -0.0376 0.4208 -0.6848 + 164GLY HN69260 7.258 8.424 18.050 1.0376 1.2247 -1.4554 + 164GLY CA69261 7.283 8.299 17.899 0.6249 -0.3598 0.1916 + 164GLY HA169262 7.371 8.285 17.960 0.3958 -0.1612 0.5747 + 164GLY HA269263 7.296 8.333 17.798 -3.0185 0.1742 -0.2420 + 164GLY C69264 7.206 8.164 17.886 -0.2447 0.0358 -0.3215 + 164GLY O69265 7.238 8.088 17.790 0.4569 -0.0646 0.4017 + 165ALA N69266 7.116 8.133 17.982 0.3819 -0.3457 -0.1630 + 165ALA HN69267 7.117 8.184 18.068 1.1391 -0.9340 0.1949 + 165ALA CA69268 7.037 8.010 17.972 0.0100 -0.1337 -0.0377 + 165ALA HA69269 7.112 7.936 17.946 0.8818 0.0928 1.7021 + 165ALA CB69270 6.978 7.975 18.118 0.0205 -0.3177 0.2054 + 165ALA HB169271 6.904 7.892 18.111 -0.5723 0.2100 0.0490 + 165ALA HB269272 6.927 8.067 18.154 -2.5379 -2.0234 1.2350 + 165ALA HB369273 7.057 7.939 18.187 -0.6249 -1.9003 0.1614 + 165ALA C69274 6.936 8.014 17.861 0.1544 0.6206 0.0863 + 165ALA O69275 6.916 7.917 17.783 -0.1973 -0.8326 0.1135 + 166GLU N69276 6.878 8.133 17.839 -0.5641 -0.0103 -0.0225 + 166GLU HN69277 6.901 8.215 17.891 -0.7390 1.4898 -2.1979 + 166GLU CA69278 6.778 8.155 17.735 -0.4886 -0.1205 -0.3293 + 166GLU HA69279 6.716 8.070 17.716 -0.6107 -0.5355 1.7017 + 166GLU CB69280 6.689 8.283 17.778 0.3933 -0.0572 -0.6301 + 166GLU HB169281 6.622 8.310 17.693 -0.7824 2.5790 1.0004 + 166GLU HB269282 6.757 8.364 17.812 -0.7194 -0.1095 1.9485 + 166GLU CG69283 6.612 8.248 17.903 -0.1029 0.1142 0.4858 + 166GLU HG169284 6.570 8.344 17.939 -1.9940 -0.1759 -0.7726 + 166GLU HG269285 6.685 8.207 17.976 2.2854 1.2994 -1.1037 + 166GLU CD69286 6.490 8.154 17.876 0.6127 -0.5095 0.1428 + 166GLU OE169287 6.403 8.200 17.797 -0.0912 0.1685 0.2392 + 166GLU OE269288 6.477 8.053 17.942 0.1148 -0.4446 -0.1859 + 166GLU C69289 6.839 8.171 17.591 0.3348 -0.3723 0.2914 + 166GLU O69290 6.781 8.123 17.492 -0.7739 0.2474 0.6863 + 167ILE N69291 6.972 8.219 17.578 0.1652 -0.4373 0.1685 + 167ILE HN69292 7.013 8.266 17.656 0.5400 -0.3761 -0.0630 + 167ILE CA69293 7.057 8.205 17.458 0.4294 0.2701 -0.3774 + 167ILE HA69294 7.013 8.244 17.367 0.2969 -1.9801 -1.3483 + 167ILE CB69295 7.187 8.291 17.474 0.0272 -0.2731 0.3295 + 167ILE HB69296 7.237 8.261 17.568 -0.6947 -1.0926 0.4663 + 167ILE CG269297 7.277 8.266 17.350 -0.2193 0.2381 1.0069 + 167ILE HG2169298 7.300 8.158 17.350 -1.8526 -0.1369 1.0587 + 167ILE HG2269299 7.370 8.327 17.355 -0.0602 0.0282 0.5848 + 167ILE HG2369300 7.216 8.282 17.259 -2.7094 -1.1951 2.3151 + 167ILE CG169301 7.147 8.439 17.502 -0.1219 0.2710 0.3141 + 167ILE HG1169302 7.094 8.447 17.599 1.4198 -0.0878 1.2261 + 167ILE HG1269303 7.072 8.477 17.430 1.5916 4.6297 0.4972 + 167ILE CD69304 7.274 8.534 17.500 -0.1729 -0.3938 0.9501 + 167ILE HD169305 7.309 8.547 17.396 -0.7837 -0.7181 0.6990 + 167ILE HD269306 7.352 8.504 17.573 0.3859 0.6201 0.7857 + 167ILE HD369307 7.240 8.637 17.524 4.1541 0.5934 4.1275 + 167ILE C69308 7.087 8.067 17.415 0.3494 -0.4712 -0.5986 + 167ILE O69309 7.045 8.030 17.306 0.4645 0.0041 0.6994 + 168ILE N69310 7.144 7.982 17.504 -0.1235 -0.1449 -0.3158 + 168ILE HN69311 7.191 8.017 17.585 1.7419 0.4108 -1.5672 + 168ILE CA69312 7.181 7.850 17.458 -0.1425 0.1290 -0.0931 + 168ILE HA69313 7.226 7.870 17.362 -0.8909 -0.3398 -0.5533 + 168ILE CB69314 7.282 7.778 17.544 0.2171 0.5266 -0.0837 + 168ILE HB69315 7.366 7.844 17.575 1.4634 -0.5812 -0.9940 + 168ILE CG269316 7.221 7.738 17.684 -0.0187 0.6902 -0.4423 + 168ILE HG2169317 7.296 7.707 17.760 -0.8082 -1.1038 -0.3657 + 168ILE HG2269318 7.155 7.652 17.662 2.1649 -1.3219 0.4664 + 168ILE HG2369319 7.178 7.831 17.728 1.9703 1.6047 -0.3096 + 168ILE CG169320 7.353 7.658 17.469 1.0305 0.9918 0.1335 + 168ILE HG1169321 7.275 7.581 17.450 -0.6758 2.6704 0.0261 + 168ILE HG1269322 7.409 7.609 17.551 -1.7543 -2.2041 0.3847 + 168ILE CD69323 7.433 7.686 17.333 0.8175 0.7452 -0.7159 + 168ILE HD169324 7.515 7.760 17.343 0.1655 1.4475 -0.4513 + 168ILE HD269325 7.365 7.722 17.252 -0.6391 -0.4188 -0.0699 + 168ILE HD369326 7.478 7.586 17.313 -0.3431 -0.0452 0.4353 + 168ILE C69327 7.061 7.757 17.437 -0.0106 -0.0108 -0.1910 + 168ILE O69328 7.060 7.671 17.349 -0.0119 0.4220 -0.5696 + 169GLY N69329 6.943 7.782 17.506 -0.0425 -0.0765 0.3378 + 169GLY HN69330 6.951 7.856 17.572 1.4106 1.4507 -1.4206 + 169GLY CA69331 6.812 7.717 17.491 -0.2328 0.2336 -0.2424 + 169GLY HA169332 6.745 7.748 17.570 -0.1689 -1.4666 0.5264 + 169GLY HA269333 6.826 7.610 17.495 2.3323 0.5248 2.1003 + 169GLY C69334 6.745 7.742 17.366 0.1519 0.7108 -0.4262 + 169GLY O69335 6.703 7.662 17.281 0.5630 0.2984 -0.4632 + 170THR N69336 6.726 7.873 17.343 -0.1508 -0.0693 -0.3161 + 170THR HN69337 6.769 7.939 17.405 3.1233 -0.4496 -1.9747 + 170THR CA69338 6.664 7.927 17.222 -0.1956 0.2480 -1.2206 + 170THR HA69339 6.572 7.872 17.211 0.5405 -1.1596 -0.5770 + 170THR CB69340 6.612 8.069 17.236 -0.1154 0.0428 -0.2400 + 170THR HB69341 6.695 8.142 17.224 0.7690 -0.5081 1.9269 + 170THR OG169342 6.553 8.091 17.360 -0.5284 -0.2304 -0.0956 + 170THR HG169343 6.631 8.108 17.413 1.1245 0.1812 -2.5047 + 170THR CG269344 6.504 8.098 17.134 -0.3027 -0.1932 -0.4217 + 170THR HG2169345 6.529 8.060 17.033 0.5493 0.7219 -0.5751 + 170THR HG2269346 6.478 8.206 17.128 -0.8028 -0.1230 1.9148 + 170THR HG2369347 6.412 8.042 17.162 -0.0089 -0.3241 0.3013 + 170THR C69348 6.748 7.912 17.098 -0.0411 -0.0411 -0.4942 + 170THR O69349 6.694 7.888 16.991 -0.4362 0.4305 0.8953 + 171PHE N69350 6.885 7.911 17.107 0.0282 -0.8560 -0.6793 + 171PHE HN69351 6.928 7.916 17.197 -0.2489 0.2937 -0.5948 + 171PHE CA69352 6.975 7.872 16.994 -0.0992 0.1997 -0.2450 + 171PHE HA69353 6.971 7.947 16.917 1.4698 0.6520 0.0846 + 171PHE CB69354 7.116 7.870 17.055 0.1504 0.0801 -0.6750 + 171PHE HB169355 7.131 7.805 17.144 -1.0732 1.7552 0.8234 + 171PHE HB269356 7.126 7.972 17.096 -0.3836 -0.2092 0.2216 + 171PHE CG69357 7.222 7.846 16.950 0.0951 0.6503 0.5636 + 171PHE CD169358 7.263 7.952 16.871 -0.1615 0.1095 0.3857 + 171PHE HD169359 7.208 8.045 16.865 0.2237 0.2542 -1.9296 + 171PHE CE169360 7.371 7.936 16.780 0.2004 0.4378 0.1585 + 171PHE HE169361 7.401 8.018 16.718 1.9173 0.5520 1.0686 + 171PHE CZ69362 7.447 7.816 16.775 0.3794 -0.2808 0.4308 + 171PHE HZ69363 7.533 7.814 16.711 0.3096 0.9008 0.2916 + 171PHE CD269364 7.288 7.720 16.940 -0.0077 0.4534 0.4448 + 171PHE HD269365 7.252 7.641 17.003 1.2887 -0.4302 0.1217 + 171PHE CE269366 7.396 7.701 16.851 0.3914 -0.3848 -0.0107 + 171PHE HE269367 7.439 7.603 16.835 -0.5993 -1.3078 2.5418 + 171PHE C69368 6.944 7.735 16.945 0.4163 -0.0344 0.3050 + 171PHE O69369 6.921 7.712 16.829 0.1873 0.5137 0.9335 + 172VAL N69370 6.929 7.637 17.028 0.5121 0.3140 -0.6692 + 172VAL HN69371 6.935 7.649 17.127 0.5724 -2.5107 -0.2284 + 172VAL CA69372 6.887 7.505 16.994 -0.1128 -0.1212 0.3101 + 172VAL HA69373 6.950 7.465 16.915 -0.0395 -0.1071 0.3619 + 172VAL CB69374 6.871 7.402 17.104 -0.0495 -0.1428 -0.7047 + 172VAL HB69375 6.785 7.422 17.171 -0.9816 -2.6602 -1.0456 + 172VAL CG169376 6.846 7.260 17.047 0.2779 0.2214 -0.8398 + 172VAL HG1169377 6.742 7.255 17.007 -0.0844 -0.2222 0.1164 + 172VAL HG1269378 6.865 7.187 17.129 -2.2045 -1.1870 -1.3828 + 172VAL HG1369379 6.916 7.233 16.965 1.2799 -4.1056 1.1175 + 172VAL CG269380 7.009 7.388 17.176 0.0701 -0.2492 -0.5135 + 172VAL HG2169381 7.076 7.341 17.101 -1.2256 -0.6296 -1.4737 + 172VAL HG2269382 7.000 7.325 17.267 1.6574 0.3711 0.1102 + 172VAL HG2369383 7.051 7.487 17.203 -1.1968 0.3877 -0.7777 + 172VAL C69384 6.751 7.505 16.922 0.0404 -0.3606 -0.1021 + 172VAL O69385 6.733 7.454 16.812 -0.1758 -0.1447 0.1963 + 173LEU N69386 6.647 7.570 16.982 -0.3153 0.4502 0.5035 + 173LEU HN69387 6.659 7.613 17.071 -2.4935 1.8112 0.2074 + 173LEU CA69388 6.521 7.576 16.922 -0.4643 -0.0572 0.2648 + 173LEU HA69389 6.480 7.476 16.922 -0.4084 -0.0951 -1.1835 + 173LEU CB69390 6.430 7.658 17.017 -0.2541 0.5930 0.8289 + 173LEU HB169391 6.486 7.754 17.023 0.8176 -0.0645 1.7752 + 173LEU HB269392 6.447 7.609 17.115 0.5102 0.3903 0.6058 + 173LEU CG69393 6.284 7.670 16.978 0.1215 -0.0193 -0.2275 + 173LEU HG69394 6.274 7.750 16.902 -0.0890 -0.8811 -1.1313 + 173LEU CD169395 6.217 7.548 16.928 -0.5585 -0.2159 0.0691 + 173LEU HD1169396 6.210 7.465 17.002 -3.7657 -0.9284 -0.8781 + 173LEU HD1269397 6.276 7.504 16.845 0.7723 1.2555 0.1842 + 173LEU HD1369398 6.110 7.567 16.907 -0.8611 -1.0449 0.8001 + 173LEU CD269399 6.202 7.726 17.097 0.2770 0.5914 -0.0228 + 173LEU HD2169400 6.220 7.656 17.181 1.3750 1.3191 0.3705 + 173LEU HD2269401 6.095 7.731 17.067 0.3054 -1.2915 -0.5295 + 173LEU HD2369402 6.237 7.828 17.125 0.2136 1.2319 -2.1139 + 173LEU C69403 6.508 7.630 16.782 0.4692 0.2618 -0.5345 + 173LEU O69404 6.441 7.574 16.694 -0.4782 -0.0488 -0.7406 + 174VAL N69405 6.575 7.741 16.759 -0.3447 0.2396 0.2048 + 174VAL HN69406 6.621 7.792 16.831 -1.5127 0.6202 0.7136 + 174VAL CA69407 6.572 7.804 16.628 -0.1474 0.5535 0.4744 + 174VAL HA69408 6.473 7.791 16.589 -0.1708 2.1029 -0.0645 + 174VAL CB69409 6.586 7.957 16.642 -0.2315 0.4700 0.1615 + 174VAL HB69410 6.685 7.979 16.689 0.5663 -3.9857 1.0302 + 174VAL CG169411 6.579 8.028 16.504 -0.1308 0.4722 0.0205 + 174VAL HG1169412 6.550 8.133 16.528 -2.0401 -0.7153 3.5393 + 174VAL HG1269413 6.490 7.984 16.454 -0.3284 1.0850 -0.1816 + 174VAL HG1369414 6.666 8.015 16.436 -0.8726 0.4926 -0.9715 + 174VAL CG269415 6.471 8.005 16.731 -0.2743 0.1674 -0.0323 + 174VAL HG2169416 6.487 8.114 16.744 -1.1609 0.1515 1.5095 + 174VAL HG2269417 6.481 7.968 16.835 -4.0818 0.2548 0.4996 + 174VAL HG2369418 6.370 7.989 16.686 0.8680 -1.2284 -2.2837 + 174VAL C69419 6.660 7.740 16.530 -0.6465 0.0786 0.0396 + 174VAL O69420 6.634 7.737 16.409 0.2126 0.2262 0.2499 + 175TYR N69421 6.780 7.682 16.576 0.7090 0.5916 0.1088 + 175TYR HN69422 6.800 7.671 16.673 -0.5614 -0.2451 0.2990 + 175TYR CA69423 6.862 7.608 16.481 -0.3034 0.2824 -0.4454 + 175TYR HA69424 6.880 7.670 16.395 0.7069 1.5089 0.6199 + 175TYR CB69425 7.009 7.598 16.539 0.8668 -0.0243 0.2408 + 175TYR HB169426 7.002 7.559 16.643 2.3158 0.2321 0.4532 + 175TYR HB269427 7.060 7.696 16.533 1.8404 -0.4133 1.4897 + 175TYR CG69428 7.098 7.487 16.476 -0.1497 -0.4758 0.1046 + 175TYR CD169429 7.141 7.512 16.345 -0.6468 0.0745 -0.6123 + 175TYR HD169430 7.114 7.597 16.284 0.5684 0.9878 0.0828 + 175TYR CE169431 7.223 7.415 16.283 -0.0605 0.3053 0.5534 + 175TYR HE169432 7.269 7.424 16.186 2.4462 0.8845 1.7214 + 175TYR CZ69433 7.264 7.297 16.357 -0.2995 0.0495 -0.9041 + 175TYR OH69434 7.355 7.201 16.311 0.1266 0.2327 -0.3006 + 175TYR HH69435 7.379 7.213 16.219 1.5921 -3.1047 -0.5377 + 175TYR CD269436 7.141 7.377 16.550 0.8390 0.3345 0.1985 + 175TYR HD269437 7.102 7.363 16.650 0.0895 0.4690 -0.0704 + 175TYR CE269438 7.225 7.283 16.490 -0.1392 -0.2390 0.8138 + 175TYR HE269439 7.259 7.194 16.539 -0.5104 -2.2383 -2.2753 + 175TYR C69440 6.799 7.480 16.431 -0.6219 -0.0478 -0.8234 + 175TYR O69441 6.810 7.440 16.315 0.1862 -0.0845 -0.5471 + 176THR N69442 6.722 7.411 16.520 -0.3256 -0.0217 0.1101 + 176THR HN69443 6.705 7.454 16.608 0.4627 0.2703 0.1281 + 176THR CA69444 6.640 7.296 16.479 -0.1887 0.3135 0.5337 + 176THR HA69445 6.708 7.226 16.432 -1.6761 -1.0641 0.3473 + 176THR CB69446 6.566 7.217 16.594 -0.9490 -0.3517 -0.6097 + 176THR HB69447 6.476 7.270 16.631 -0.7986 -2.2316 2.8963 + 176THR OG169448 6.656 7.198 16.702 0.0367 0.1507 -0.8932 + 176THR HG169449 6.676 7.284 16.741 1.1540 0.1435 -1.3971 + 176THR CG269450 6.525 7.079 16.556 0.7390 -0.0657 0.0639 + 176THR HG2169451 6.517 7.016 16.647 1.2412 -1.2868 -0.7207 + 176THR HG2269452 6.591 7.028 16.483 -3.0386 -1.2388 -2.8817 + 176THR HG2369453 6.434 7.084 16.492 0.6168 -0.1887 0.2271 + 176THR C69454 6.532 7.339 16.384 -0.1319 0.0435 0.0279 + 176THR O69455 6.511 7.279 16.278 0.0059 0.0804 -0.2800 + 177VAL N69456 6.460 7.452 16.413 0.0347 0.4650 -0.4440 + 177VAL HN69457 6.470 7.498 16.501 1.3276 1.0938 -0.8992 + 177VAL CA69458 6.364 7.509 16.315 -0.4702 -0.3823 -0.4915 + 177VAL HA69459 6.289 7.434 16.296 0.9137 -2.6672 2.4016 + 177VAL CB69460 6.294 7.637 16.374 -0.9382 0.2186 -0.2569 + 177VAL HB69461 6.375 7.701 16.415 -0.0543 -0.2552 -1.2004 + 177VAL CG169462 6.217 7.722 16.266 -0.4487 0.0983 -0.6587 + 177VAL HG1169463 6.125 7.771 16.303 -0.3114 -0.7051 0.8342 + 177VAL HG1269464 6.184 7.650 16.189 0.8014 -0.6066 -0.5592 + 177VAL HG1369465 6.288 7.794 16.219 -3.7777 3.4270 -1.0861 + 177VAL CG269466 6.185 7.589 16.478 0.3853 -0.1817 0.1910 + 177VAL HG2169467 6.199 7.490 16.527 -0.1068 -1.0487 -1.3735 + 177VAL HG2269468 6.093 7.583 16.417 0.1575 -0.9999 0.6017 + 177VAL HG2369469 6.169 7.670 16.553 1.4084 -0.8941 1.2209 + 177VAL C69470 6.428 7.545 16.180 0.6954 -0.5935 -0.1153 + 177VAL O69471 6.362 7.515 16.081 0.0039 0.0914 0.1937 + 178PHE N69472 6.549 7.604 16.170 0.1636 0.0646 -1.2061 + 178PHE HN69473 6.590 7.656 16.244 0.0622 -1.5585 0.0580 + 178PHE CA69474 6.626 7.617 16.049 -0.1239 0.1374 0.6943 + 178PHE HA69475 6.559 7.667 15.981 2.7505 0.9760 -1.7395 + 178PHE CB69476 6.753 7.689 16.068 -0.2106 -0.0562 0.0863 + 178PHE HB169477 6.831 7.678 15.990 -0.6763 2.4050 -0.8068 + 178PHE HB269478 6.786 7.670 16.173 -0.1910 1.4957 0.3834 + 178PHE CG69479 6.727 7.842 16.063 0.0976 0.0131 0.1960 + 178PHE CD169480 6.685 7.902 15.942 0.0326 -0.1097 -0.3031 + 178PHE HD169481 6.679 7.845 15.851 2.9952 -0.8682 -0.1426 + 178PHE CE169482 6.672 8.044 15.943 -0.7656 -0.5536 -0.7025 + 178PHE HE169483 6.643 8.091 15.850 -0.2874 -0.3022 -0.7264 + 178PHE CZ69484 6.695 8.124 16.049 -0.6875 -1.2018 0.2882 + 178PHE HZ69485 6.686 8.231 16.038 1.9654 -0.8665 0.7569 + 178PHE CD269486 6.749 7.922 16.174 0.1919 0.2128 -0.3301 + 178PHE HD269487 6.780 7.868 16.263 -1.0092 -1.8425 -1.0884 + 178PHE CE269488 6.732 8.063 16.168 0.2843 0.2627 -0.6258 + 178PHE HE269489 6.751 8.117 16.259 1.1554 -1.1129 0.0420 + 178PHE C69490 6.656 7.492 15.976 0.5967 -0.1041 -0.1746 + 178PHE O69491 6.627 7.477 15.857 0.7464 0.3064 0.4476 + 179SER N69492 6.705 7.394 16.053 0.3797 -0.1702 -0.0916 + 179SER HN69493 6.735 7.417 16.145 3.1644 -0.6079 -0.8102 + 179SER CA69494 6.743 7.258 16.011 0.1123 0.3309 -0.5199 + 179SER HA69495 6.810 7.263 15.927 0.9577 -0.6542 0.0630 + 179SER CB69496 6.816 7.183 16.121 0.1456 -0.1826 -0.1527 + 179SER HB169497 6.854 7.088 16.078 1.2537 0.0540 0.2686 + 179SER HB269498 6.751 7.174 16.210 0.7024 1.3648 0.4586 + 179SER OG69499 6.931 7.255 16.158 0.2879 0.3687 0.0426 + 179SER HG169500 6.910 7.317 16.228 1.1480 -1.6435 2.2406 + 179SER C69501 6.618 7.178 15.963 0.5847 -0.3761 -0.1381 + 179SER O69502 6.630 7.088 15.877 -0.0635 0.1194 0.1204 + 180ALA N69503 6.498 7.209 16.019 0.0519 -0.2522 -0.7436 + 180ALA HN69504 6.490 7.270 16.097 -1.3315 -0.3355 -0.7896 + 180ALA CA69505 6.374 7.143 15.996 -0.0692 -0.0713 0.7732 + 180ALA HA69506 6.384 7.041 15.961 2.7686 0.4292 -0.1000 + 180ALA CB69507 6.303 7.138 16.130 0.5360 -0.4612 0.5853 + 180ALA HB169508 6.285 7.238 16.175 -1.2759 -1.3894 2.0861 + 180ALA HB269509 6.369 7.085 16.202 1.6129 3.0023 2.3577 + 180ALA HB369510 6.204 7.089 16.122 0.3796 0.0874 -5.1242 + 180ALA C69511 6.291 7.215 15.887 0.3515 0.1614 -0.5610 + 180ALA O69512 6.182 7.169 15.846 0.1008 -0.8968 0.2669 + 181THR N69513 6.336 7.333 15.828 0.5732 0.5788 0.5595 + 181THR HN69514 6.422 7.380 15.849 0.8008 0.9824 -1.1856 + 181THR CA69515 6.272 7.392 15.716 0.0315 0.5374 -0.1834 + 181THR HA69516 6.167 7.393 15.742 0.4899 0.4190 1.8070 + 181THR CB69517 6.324 7.533 15.664 -0.4562 -0.6391 -0.5032 + 181THR HB69518 6.262 7.566 15.578 0.1503 0.2494 -0.6110 + 181THR OG169519 6.465 7.518 15.644 0.0899 -0.3188 0.0916 + 181THR HG169520 6.510 7.510 15.729 -0.7392 -1.7514 0.4237 + 181THR CG269521 6.303 7.638 15.768 0.0722 0.4264 0.0800 + 181THR HG2169522 6.359 7.620 15.862 -0.4231 1.9968 0.7009 + 181THR HG2269523 6.195 7.661 15.781 0.1627 -0.2213 2.5478 + 181THR HG2369524 6.339 7.739 15.740 -1.6436 0.9239 -0.5082 + 181THR C69525 6.272 7.303 15.595 -0.0431 0.5966 -0.2780 + 181THR O69526 6.362 7.221 15.570 0.3534 -0.1990 -0.6003 + 182ASP N69527 6.166 7.302 15.510 0.0392 -0.2247 -0.3385 + 182ASP HN69528 6.073 7.331 15.529 0.5280 1.3977 -0.2641 + 182ASP CA69529 6.190 7.254 15.375 0.5705 -0.2884 0.0772 + 182ASP HA69530 6.267 7.178 15.378 1.2160 0.0752 -3.2149 + 182ASP CB69531 6.075 7.162 15.332 -0.3486 0.5079 0.4627 + 182ASP HB169532 5.977 7.214 15.339 -1.4967 -1.3981 -0.5872 + 182ASP HB269533 6.066 7.081 15.408 -2.1438 -1.1138 -1.3855 + 182ASP CG69534 6.093 7.097 15.200 0.0082 0.3387 0.5713 + 182ASP OD169535 6.099 6.972 15.178 0.4122 -0.0024 0.0624 + 182ASP OD269536 6.102 7.173 15.100 0.6337 0.1403 -0.6546 + 182ASP C69537 6.225 7.372 15.281 0.7977 -0.1657 -0.2586 + 182ASP O69538 6.146 7.468 15.277 0.0686 0.4885 -0.6047 + 183PRO N69539 6.330 7.371 15.206 -0.8596 0.1061 0.0016 + 183PRO CD69540 6.431 7.265 15.200 0.2362 -0.1187 0.1278 + 183PRO HD169541 6.385 7.184 15.140 -0.6508 0.2494 0.2959 + 183PRO HD269542 6.455 7.229 15.302 0.0925 0.0574 0.2220 + 183PRO CA69543 6.355 7.472 15.110 -0.1875 -0.7121 0.5517 + 183PRO HA69544 6.359 7.560 15.172 2.0834 -1.6430 1.8667 + 183PRO CB69545 6.497 7.442 15.048 0.1766 0.6475 -0.8145 + 183PRO HB169546 6.555 7.537 15.048 -0.4810 1.0757 -2.1144 + 183PRO HB269547 6.490 7.397 14.947 0.5794 -3.4059 0.7672 + 183PRO CG69548 6.558 7.328 15.133 0.1815 0.0075 0.1533 + 183PRO HG169549 6.609 7.256 15.065 -0.5471 0.5632 -1.0168 + 183PRO HG269550 6.629 7.375 15.205 -1.5863 -0.5826 2.4095 + 183PRO C69551 6.254 7.499 15.006 -0.6349 0.4569 0.1221 + 183PRO O69552 6.267 7.608 14.950 0.0240 -0.4765 -0.2431 + 184LYS N69553 6.160 7.413 14.962 0.4646 0.3718 0.3487 + 184LYS HN69554 6.147 7.331 15.018 -0.2023 0.0270 -0.2971 + 184LYS CA69555 6.082 7.419 14.836 -0.3971 0.2768 -0.6698 + 184LYS HA69556 6.086 7.522 14.807 1.0071 -0.0372 -1.7101 + 184LYS CB69557 6.134 7.315 14.728 0.1209 -0.9812 0.0774 + 184LYS HB169558 6.069 7.313 14.638 -0.1567 -1.6635 0.2887 + 184LYS HB269559 6.133 7.213 14.772 0.4804 -1.5984 -1.3218 + 184LYS CG69560 6.281 7.335 14.678 -0.6247 -0.2504 0.2276 + 184LYS HG169561 6.350 7.317 14.763 0.1914 1.7000 0.0405 + 184LYS HG269562 6.285 7.443 14.652 -0.6389 -0.4653 -0.7247 + 184LYS CD69563 6.319 7.252 14.554 0.6232 0.5331 0.3704 + 184LYS HD169564 6.240 7.253 14.477 1.4098 0.1202 -0.4563 + 184LYS HD269565 6.336 7.146 14.584 -1.0452 0.5538 1.5246 + 184LYS CE69566 6.450 7.294 14.484 -0.2673 -0.9281 -0.7288 + 184LYS HE169567 6.444 7.405 14.482 0.3825 -0.8432 0.9279 + 184LYS HE269568 6.462 7.250 14.383 0.0625 0.1991 -1.1992 + 184LYS NZ69569 6.573 7.285 14.561 -0.2923 0.0661 -0.2229 + 184LYS HZ169570 6.648 7.327 14.501 -0.4188 -1.1052 -1.2545 + 184LYS HZ269571 6.592 7.185 14.581 2.1168 0.4946 0.0111 + 184LYS HZ369572 6.566 7.325 14.657 0.3694 -2.4631 0.9715 + 184LYS C69573 5.937 7.384 14.856 -0.1438 -0.1260 0.4027 + 184LYS O69574 5.851 7.404 14.766 -0.5197 0.1154 0.1322 + 185ARG N69575 5.892 7.342 14.974 1.1577 0.1485 -0.3582 + 185ARG HN69576 5.957 7.306 15.040 1.1728 1.2716 0.2591 + 185ARG CA69577 5.746 7.334 15.011 0.1715 0.5761 0.2685 + 185ARG HA69578 5.688 7.357 14.923 -1.1095 -0.0933 0.9150 + 185ARG CB69579 5.706 7.200 15.063 0.2001 0.3860 -0.2568 + 185ARG HB169580 5.596 7.182 15.063 0.4294 -1.1368 0.1706 + 185ARG HB269581 5.743 7.192 15.167 -0.6043 -0.9962 -0.0495 + 185ARG CG69582 5.766 7.072 14.998 -0.3152 -0.3219 -0.4311 + 185ARG HG169583 5.713 6.998 15.061 -0.4982 -1.2854 -1.6912 + 185ARG HG269584 5.876 7.077 15.015 0.3207 2.7119 -4.1137 + 185ARG CD69585 5.727 7.062 14.848 -0.4791 -0.6350 0.1795 + 185ARG HD169586 5.796 7.130 14.793 -0.2194 -0.1242 1.1065 + 185ARG HD269587 5.624 7.098 14.828 -0.8876 -1.3696 0.8986 + 185ARG NE69588 5.737 6.922 14.803 0.4001 -0.3411 -0.4916 + 185ARG HE69589 5.744 6.848 14.871 -0.6911 -1.2614 -1.3348 + 185ARG CZ69590 5.716 6.884 14.682 -0.0236 -0.3921 -0.0525 + 185ARG NH169591 5.671 6.967 14.592 -1.1934 -0.3799 -0.1563 + 185ARG HH1169592 5.654 7.058 14.629 1.5764 0.4659 -0.7094 + 185ARG HH1269593 5.646 6.941 14.498 -0.9663 1.9952 -0.9313 + 185ARG NH269594 5.731 6.755 14.664 0.2893 -0.0307 0.5685 + 185ARG HH2169595 5.712 6.723 14.572 -0.2543 0.9955 0.3156 + 185ARG HH2269596 5.760 6.702 14.744 -1.8871 1.2591 2.3176 + 185ARG C69597 5.711 7.448 15.102 0.9071 0.6274 -0.0603 + 185ARG O69598 5.787 7.485 15.199 0.4634 -0.0324 -0.1153 + 186SER N69599 5.592 7.514 15.080 -0.0908 -0.2351 -0.5955 + 186SER HN69600 5.539 7.488 14.999 -1.0068 -0.9852 0.2264 + 186SER CA69601 5.555 7.638 15.151 -0.3969 -0.4026 0.3762 + 186SER HA69602 5.606 7.636 15.246 0.9880 2.2807 -0.2173 + 186SER CB69603 5.613 7.762 15.092 0.5775 -0.0781 -0.7259 + 186SER HB169604 5.723 7.770 15.085 0.7477 0.0983 1.5798 + 186SER HB269605 5.575 7.848 15.151 -0.0412 -0.3434 -0.7245 + 186SER OG69606 5.570 7.791 14.958 0.0099 0.3365 -0.1345 + 186SER HG169607 5.591 7.711 14.910 0.0116 0.2985 -0.0705 + 186SER C69608 5.405 7.646 15.174 0.2683 0.3319 -0.1474 + 186SER O69609 5.323 7.563 15.121 0.2388 0.3620 -0.4816 + 187ALA N69610 5.369 7.737 15.267 -0.6949 0.4194 -0.2068 + 187ALA HN69611 5.439 7.792 15.312 0.1526 -2.4387 2.3815 + 187ALA CA69612 5.235 7.784 15.298 -0.1220 0.3331 0.0389 + 187ALA HA69613 5.193 7.695 15.342 0.1451 -1.8448 -3.6210 + 187ALA CB69614 5.227 7.904 15.390 0.3612 0.1482 0.0774 + 187ALA HB169615 5.278 7.986 15.334 1.3919 -0.7823 -0.3751 + 187ALA HB269616 5.291 7.879 15.477 -0.2065 -0.1167 0.4161 + 187ALA HB369617 5.128 7.932 15.432 0.9600 0.0205 1.6370 + 187ALA C69618 5.140 7.821 15.184 0.2567 0.4466 0.0724 + 187ALA O69619 5.187 7.855 15.070 0.0960 -0.6255 -0.2948 + 188ARG N69620 5.004 7.817 15.211 -0.6146 -0.1688 0.2548 + 188ARG HN69621 4.973 7.784 15.300 0.0578 -0.7133 0.3047 + 188ARG CA69622 4.902 7.860 15.121 0.2441 0.3707 0.5566 + 188ARG HA69623 4.920 7.793 15.039 2.1487 0.4282 0.8964 + 188ARG CB69624 4.755 7.846 15.174 -0.1838 0.6526 0.6049 + 188ARG HB169625 4.746 7.902 15.269 -0.0317 1.9334 -0.1163 + 188ARG HB269626 4.758 7.737 15.198 2.3483 0.6248 0.4807 + 188ARG CG69627 4.640 7.885 15.077 0.1639 -1.2707 0.2054 + 188ARG HG169628 4.656 7.840 14.976 -2.0239 0.7933 -1.1645 + 188ARG HG269629 4.649 7.995 15.068 1.5622 -1.4943 -2.0967 + 188ARG CD69630 4.500 7.863 15.136 0.1829 0.7872 0.3243 + 188ARG HD169631 4.502 7.754 15.156 1.8440 0.8398 0.6149 + 188ARG HD269632 4.413 7.890 15.072 1.4405 2.5670 -0.7507 + 188ARG NE69633 4.494 7.929 15.270 -0.3745 -0.7071 0.0269 + 188ARG HE69634 4.554 8.007 15.288 -0.7186 -0.6745 1.1043 + 188ARG CZ69635 4.404 7.901 15.361 -0.3681 -0.0487 0.4312 + 188ARG NH169636 4.321 7.797 15.353 0.3137 0.3264 0.4005 + 188ARG HH1169637 4.309 7.754 15.263 -1.3867 -1.1377 1.2660 + 188ARG HH1269638 4.257 7.755 15.417 0.7216 -2.6380 -0.9768 + 188ARG NH269639 4.434 7.949 15.480 0.0232 0.0219 0.2418 + 188ARG HH2169640 4.519 8.001 15.489 0.5059 -0.8914 1.2732 + 188ARG HH2269641 4.375 7.926 15.557 -1.3039 -0.1141 -0.7855 + 188ARG C69642 4.915 8.013 15.085 0.0685 -0.1174 -0.5728 + 188ARG O69643 4.906 8.096 15.172 0.2991 -0.0757 0.1912 + 189ASP N69644 4.932 8.035 14.953 0.0375 0.7686 -0.1342 + 189ASP HN69645 4.920 7.962 14.886 -0.2310 0.9320 -0.2656 + 189ASP CA69646 4.945 8.164 14.887 -0.4662 0.6165 0.3560 + 189ASP HA69647 4.988 8.142 14.791 -0.6382 -2.3494 0.8887 + 189ASP CB69648 4.814 8.241 14.882 0.5145 -0.1904 0.1052 + 189ASP HB169649 4.823 8.325 14.811 2.0978 0.1689 0.6827 + 189ASP HB269650 4.763 8.265 14.978 3.2673 0.1771 1.5995 + 189ASP CG69651 4.708 8.165 14.817 -0.4212 -0.1155 0.0365 + 189ASP OD169652 4.743 8.099 14.713 0.0892 0.0603 -0.1482 + 189ASP OD269653 4.590 8.176 14.850 0.6913 0.0260 -0.1399 + 189ASP C69654 5.053 8.250 14.950 0.5880 0.8094 0.1794 + 189ASP O69655 5.050 8.369 14.954 0.2838 -0.4784 -0.7979 + 190SER N69656 5.161 8.183 14.988 0.0685 0.7489 -0.5463 + 190SER HN69657 5.175 8.086 14.969 4.3555 1.0272 0.1631 + 190SER CA69658 5.275 8.247 15.057 -0.1898 0.5854 0.4054 + 190SER HA69659 5.301 8.331 14.995 -1.8781 0.2070 -0.8824 + 190SER CB69660 5.236 8.305 15.193 -0.0631 0.1338 -0.1367 + 190SER HB169661 5.158 8.382 15.174 -0.6402 0.0456 1.6481 + 190SER HB269662 5.325 8.342 15.248 -0.1758 0.7650 -0.3750 + 190SER OG69663 5.178 8.202 15.275 -0.0894 -0.1881 0.6204 + 190SER HG169664 5.104 8.161 15.231 0.3505 -1.6474 1.1624 + 190SER C69665 5.398 8.160 15.053 -0.3862 0.5181 0.2437 + 190SER O69666 5.386 8.042 15.020 0.0011 -0.4048 -0.2044 + 191HSD N69667 5.514 8.226 15.068 -0.0057 -0.1823 0.1601 + 191HSD HN69668 5.517 8.326 15.067 1.3010 -0.2109 0.1157 + 191HSD CA69669 5.636 8.153 15.060 0.2437 1.1670 -0.6834 + 191HSD HA69670 5.614 8.058 15.014 -1.7324 0.8058 0.8477 + 191HSD CB69671 5.753 8.207 14.986 0.2538 0.2467 0.1857 + 191HSD HB169672 5.844 8.145 15.001 -0.0675 0.2792 2.7048 + 191HSD HB269673 5.780 8.311 15.015 0.4865 0.1246 0.4138 + 191HSD ND169674 5.622 8.229 14.762 -0.2415 -0.1632 -0.6167 + 191HSD HD169675 5.532 8.245 14.803 -0.5313 -1.7252 -0.5867 + 191HSD CG69676 5.740 8.199 14.832 0.4520 -0.0654 0.0319 + 191HSD CE169677 5.652 8.213 14.634 0.0533 -0.8333 -0.2207 + 191HSD HE169678 5.581 8.230 14.554 -1.8557 -1.3424 1.2933 + 191HSD NE269679 5.776 8.179 14.609 0.1716 -0.4455 -0.0720 + 191HSD CD269680 5.833 8.171 14.738 -0.5287 0.3432 0.0408 + 191HSD HD269681 5.936 8.139 14.748 -0.6598 -1.0521 -2.2827 + 191HSD C69682 5.688 8.107 15.194 -0.7016 -0.1567 0.1276 + 191HSD O69683 5.797 8.044 15.204 0.0624 0.9414 0.0945 + 192ILE N69684 5.612 8.125 15.306 0.0167 0.1210 0.1235 + 192ILE HN69685 5.530 8.182 15.305 1.7363 2.7631 -0.8158 + 192ILE CA69686 5.654 8.073 15.438 -0.2994 -0.0808 0.6596 + 192ILE HA69687 5.746 8.128 15.451 -0.5373 1.2469 -2.3209 + 192ILE CB69688 5.544 8.115 15.543 0.1875 -0.2497 -0.7421 + 192ILE HB69689 5.458 8.045 15.549 1.7479 -2.1915 0.2056 + 192ILE CG269690 5.623 8.110 15.674 -0.1626 -0.2443 0.1365 + 192ILE HG2169691 5.654 8.005 15.691 -0.7660 -0.5553 -0.6091 + 192ILE HG2269692 5.558 8.146 15.756 0.6453 0.9929 0.2708 + 192ILE HG2369693 5.710 8.179 15.667 -0.0939 -0.4391 -1.2260 + 192ILE CG169694 5.486 8.257 15.515 -0.6337 0.1118 -0.4630 + 192ILE HG1169695 5.403 8.289 15.582 -1.0553 1.6539 -1.6458 + 192ILE HG1269696 5.423 8.272 15.424 -2.9715 -2.3623 0.6305 + 192ILE CD69697 5.593 8.372 15.526 0.3243 0.2817 -0.5252 + 192ILE HD169698 5.679 8.351 15.459 0.5037 2.0046 -0.8710 + 192ILE HD269699 5.631 8.394 15.628 0.5899 0.1622 -0.5970 + 192ILE HD369700 5.546 8.464 15.486 -0.6109 -1.5770 -4.1342 + 192ILE C69701 5.684 7.919 15.448 0.8391 -0.2188 -0.4311 + 192ILE O69702 5.595 7.848 15.405 0.9177 0.0066 -0.5713 + 193PRO N69703 5.793 7.867 15.498 -0.4717 0.2040 -0.2995 + 193PRO CD69704 5.907 7.953 15.542 0.2812 0.3698 -0.0418 + 193PRO HD169705 5.918 7.964 15.652 -0.1741 1.0380 -0.0548 + 193PRO HD269706 5.912 8.047 15.483 -0.7739 -0.0834 -0.8745 + 193PRO CA69707 5.831 7.726 15.495 0.1450 0.2531 0.1933 + 193PRO HA69708 5.828 7.700 15.391 2.5174 0.4255 0.0193 + 193PRO CB69709 5.975 7.731 15.552 0.2935 0.0173 -0.2827 + 193PRO HB169710 6.028 7.641 15.514 -0.9265 -0.8451 0.0173 + 193PRO HB269711 5.978 7.736 15.663 -0.7210 0.5555 -0.2706 + 193PRO CG69712 6.028 7.866 15.507 0.0620 -0.7100 -0.8820 + 193PRO HG169713 6.123 7.895 15.555 -0.2678 0.1851 -0.7503 + 193PRO HG269714 6.028 7.873 15.396 -0.5554 -1.2813 -0.9248 + 193PRO C69715 5.740 7.632 15.558 0.1410 0.1299 -0.2600 + 193PRO O69716 5.698 7.650 15.669 0.7030 -0.2446 -0.1740 + 194VAL N69717 5.715 7.518 15.490 -0.2203 0.5544 0.3402 + 194VAL HN69718 5.738 7.511 15.393 0.9350 -0.9535 0.6962 + 194VAL CA69719 5.646 7.405 15.560 -0.0107 -0.1895 -0.1928 + 194VAL HA69720 5.584 7.452 15.635 0.0036 2.6822 -1.8272 + 194VAL CB69721 5.549 7.320 15.475 -0.3033 0.3915 -0.1065 + 194VAL HB69722 5.606 7.292 15.383 -1.3784 0.4836 -0.8229 + 194VAL CG169723 5.509 7.187 15.538 0.5378 -0.0773 -0.3525 + 194VAL HG1169724 5.474 7.197 15.643 0.1183 -1.7718 -0.3131 + 194VAL HG1269725 5.595 7.117 15.537 0.4170 -0.2209 -0.9033 + 194VAL HG1369726 5.424 7.145 15.481 -1.0754 1.2964 0.9490 + 194VAL CG269727 5.415 7.389 15.426 -0.6015 0.1832 0.7193 + 194VAL HG2169728 5.352 7.401 15.516 -1.3384 -2.3565 0.6367 + 194VAL HG2269729 5.370 7.319 15.352 -1.0128 -2.2561 3.0979 + 194VAL HG2369730 5.428 7.485 15.372 -0.1777 -0.5471 -0.5561 + 194VAL C69731 5.750 7.326 15.645 0.1332 -0.6699 -0.4927 + 194VAL O69732 5.825 7.246 15.593 -0.2475 -0.0470 -0.0667 + 195LEU N69733 5.749 7.354 15.781 -0.3562 -0.4628 -0.2864 + 195LEU HN69734 5.692 7.432 15.808 -1.8679 -0.2498 -3.5744 + 195LEU CA69735 5.826 7.289 15.884 0.6071 0.3334 -1.0121 + 195LEU HA69736 5.932 7.293 15.861 1.2007 0.0731 1.4046 + 195LEU CB69737 5.805 7.362 16.024 -0.8512 0.0005 0.9880 + 195LEU HB169738 5.862 7.305 16.100 0.8941 -2.3621 -1.8901 + 195LEU HB269739 5.696 7.361 16.044 -1.4498 0.8072 -1.7823 + 195LEU CG69740 5.855 7.506 16.025 -0.1086 0.0902 -0.1487 + 195LEU HG69741 5.797 7.553 15.942 -1.4536 -1.1248 0.0693 + 195LEU CD169742 5.837 7.577 16.161 0.3986 -0.4719 -0.3622 + 195LEU HD1169743 5.883 7.519 16.245 0.4909 -2.2325 -1.5603 + 195LEU HD1269744 5.729 7.594 16.180 -0.3358 -2.1784 -2.5295 + 195LEU HD1369745 5.871 7.682 16.152 -1.7068 0.2822 -0.0279 + 195LEU CD269746 6.002 7.522 15.992 -0.0286 -0.1143 0.2986 + 195LEU HD2169747 6.023 7.629 15.969 -0.2146 -0.0943 0.2240 + 195LEU HD2269748 6.032 7.457 15.907 0.1385 -1.7307 1.5490 + 195LEU HD2369749 6.072 7.495 16.074 0.7913 0.4066 -0.2085 + 195LEU C69750 5.809 7.140 15.907 -0.3650 -0.1758 0.9487 + 195LEU O69751 5.698 7.087 15.905 -0.0605 -0.2892 0.9831 + 196ALA N69752 5.923 7.071 15.933 0.1779 -0.2580 0.5626 + 196ALA HN69753 6.014 7.110 15.917 -0.7218 2.4648 1.5242 + 196ALA CA69754 5.909 6.935 15.990 0.1916 0.0578 0.1288 + 196ALA HA69755 5.826 6.880 15.948 -0.0242 -0.2738 0.9570 + 196ALA CB69756 6.021 6.838 15.959 0.4550 -0.1000 0.0658 + 196ALA HB169757 6.036 6.824 15.850 1.7200 1.5646 -0.0191 + 196ALA HB269758 6.002 6.740 16.006 -1.0726 0.0707 -0.1559 + 196ALA HB369759 6.115 6.874 16.008 1.3194 0.1460 -1.6912 + 196ALA C69760 5.885 6.939 16.152 -0.0184 -0.1466 -0.1738 + 196ALA O69761 5.976 6.993 16.219 0.7210 0.3988 -0.2888 + 197PRO N69762 5.765 6.893 16.208 -1.0043 -0.1733 0.2352 + 197PRO CD69763 5.670 6.807 16.138 -0.5646 0.2951 0.3456 + 197PRO HD169764 5.710 6.708 16.108 -0.7751 0.5396 -0.8191 + 197PRO HD269765 5.611 6.855 16.056 1.0564 0.1585 -0.9519 + 197PRO CA69766 5.723 6.925 16.350 -0.3970 0.1886 1.4365 + 197PRO HA69767 5.751 7.027 16.373 -1.5751 1.1214 -0.9022 + 197PRO CB69768 5.571 6.905 16.337 0.4613 -0.3523 -0.0850 + 197PRO HB169769 5.534 6.996 16.285 1.5980 0.6786 0.8611 + 197PRO HB269770 5.511 6.889 16.429 0.8536 0.2544 0.2834 + 197PRO CG69771 5.564 6.786 16.248 -0.8285 0.4460 0.1365 + 197PRO HG169772 5.580 6.692 16.305 0.4423 -1.0572 -2.5399 + 197PRO HG269773 5.464 6.777 16.201 -0.2510 1.3634 -1.3356 + 197PRO C69774 5.794 6.843 16.454 0.0335 0.5399 -0.3009 + 197PRO O69775 5.806 6.900 16.565 0.0145 -0.0301 0.1106 + 198LEU N69776 5.831 6.715 16.425 -0.0944 0.3964 -0.5271 + 198LEU HN69777 5.796 6.676 16.341 1.4645 -0.7093 -0.7044 + 198LEU CA69778 5.891 6.623 16.519 -0.1890 -0.2890 -0.2103 + 198LEU HA69779 5.834 6.635 16.610 -0.9929 0.3239 -0.7842 + 198LEU CB69780 5.885 6.477 16.466 0.2017 -0.7709 -0.6508 + 198LEU HB169781 5.963 6.465 16.388 0.5954 -2.0428 -0.0875 + 198LEU HB269782 5.791 6.448 16.414 -0.6543 -1.7957 1.3502 + 198LEU CG69783 5.906 6.372 16.576 -0.5452 -0.6558 0.0399 + 198LEU HG69784 6.006 6.381 16.624 0.2614 2.1363 -1.9333 + 198LEU CD169785 5.815 6.387 16.699 -0.3081 0.1874 0.2477 + 198LEU HD1169786 5.710 6.370 16.666 0.0054 1.9494 -1.9219 + 198LEU HD1269787 5.809 6.485 16.752 -1.2244 -1.0752 2.6194 + 198LEU HD1369788 5.851 6.315 16.776 -0.5988 -0.4747 -0.2247 + 198LEU CD269789 5.891 6.236 16.513 0.0532 0.2222 0.0293 + 198LEU HD2169790 5.922 6.149 16.575 2.0671 -0.7198 -2.1363 + 198LEU HD2269791 5.928 6.236 16.408 -2.2128 1.6378 -0.8376 + 198LEU HD2369792 5.782 6.224 16.495 -0.2238 0.8348 1.2031 + 198LEU C69793 6.024 6.669 16.574 -0.1973 0.3074 -0.7685 + 198LEU O69794 6.030 6.674 16.701 -0.2829 0.5257 -0.0118 + 199PRO N69795 6.122 6.727 16.507 0.4046 0.1334 -0.0483 + 199PRO CD69796 6.128 6.722 16.363 0.6913 -0.1297 0.6142 + 199PRO HD169797 6.067 6.806 16.324 0.8647 -1.0967 -1.9054 + 199PRO HD269798 6.080 6.627 16.330 -0.4765 -0.0571 1.9694 + 199PRO CA69799 6.248 6.778 16.563 -0.2953 0.7245 -0.5077 + 199PRO HA69800 6.291 6.710 16.634 -0.6210 0.0139 -0.9805 + 199PRO CB69801 6.344 6.794 16.444 0.2868 -0.4168 -0.1665 + 199PRO HB169802 6.432 6.730 16.466 -0.7408 -1.7304 0.2550 + 199PRO HB269803 6.371 6.901 16.438 2.7496 -0.9388 0.5968 + 199PRO CG69804 6.273 6.758 16.320 -0.2630 0.6720 0.2158 + 199PRO HG169805 6.283 6.839 16.245 -0.7845 -1.0373 -1.8085 + 199PRO HG269806 6.320 6.667 16.277 2.2307 1.5760 0.8931 + 199PRO C69807 6.224 6.904 16.642 -1.0583 0.5330 -0.1277 + 199PRO O69808 6.301 6.939 16.733 -0.2247 -0.1945 0.0842 + 200ILE N69809 6.127 6.982 16.598 -0.3592 -0.1355 0.5094 + 200ILE HN69810 6.055 6.953 16.535 -1.5452 0.9259 1.3270 + 200ILE CA69811 6.100 7.103 16.666 -0.6576 0.0989 -0.8321 + 200ILE HA69812 6.196 7.145 16.691 0.5044 -2.4227 -0.7512 + 200ILE CB69813 6.029 7.213 16.582 0.4194 0.5396 0.1213 + 200ILE HB69814 5.933 7.168 16.546 -0.0608 0.0833 1.8732 + 200ILE CG269815 6.006 7.338 16.665 0.5288 -0.8748 -0.0873 + 200ILE HG2169816 5.976 7.428 16.606 2.2487 -0.9683 -1.1526 + 200ILE HG2269817 6.093 7.372 16.725 -0.4298 0.9241 0.3498 + 200ILE HG2369818 5.932 7.316 16.745 -0.6221 -0.6731 -1.0685 + 200ILE CG169819 6.101 7.243 16.454 -0.1798 0.7346 0.9696 + 200ILE HG1169820 6.147 7.151 16.412 -0.4908 0.6030 0.9069 + 200ILE HG1269821 6.192 7.304 16.469 -0.1495 1.5338 -1.8456 + 200ILE CD69822 6.009 7.317 16.352 0.1601 0.7864 -0.8420 + 200ILE HD169823 5.965 7.245 16.280 0.1814 0.5792 -0.6518 + 200ILE HD269824 6.064 7.386 16.284 -1.5380 1.6135 -1.4274 + 200ILE HD369825 5.928 7.371 16.404 -1.0646 -1.2046 -0.5716 + 200ILE C69826 6.030 7.084 16.805 -0.8693 0.4579 -0.0843 + 200ILE O69827 6.058 7.156 16.904 0.0679 -0.1177 -0.0003 + 201GLY N69828 5.940 6.984 16.823 -0.0116 -0.1193 0.2586 + 201GLY HN69829 5.921 6.926 16.745 -2.7710 0.9730 -0.0137 + 201GLY CA69830 5.874 6.958 16.947 0.4121 1.2547 -0.3827 + 201GLY HA169831 5.791 6.893 16.921 -1.2708 2.9682 0.4264 + 201GLY HA269832 5.851 7.053 16.995 -0.1219 0.7091 0.4841 + 201GLY C69833 5.974 6.895 17.040 -0.9075 -0.5060 -0.6283 + 201GLY O69834 5.995 6.920 17.161 0.3734 0.1417 0.5312 + 202PHE N69835 6.064 6.808 16.990 0.0073 0.8942 -0.3615 + 202PHE HN69836 6.048 6.782 16.895 -0.5616 -0.4342 0.0706 + 202PHE CA69837 6.180 6.753 17.057 -0.0806 -0.5611 0.6444 + 202PHE HA69838 6.144 6.710 17.149 -1.7529 2.4980 1.5568 + 202PHE CB69839 6.251 6.643 16.977 -0.4407 0.4004 -0.7199 + 202PHE HB169840 6.361 6.647 16.989 -0.6639 0.1891 1.9366 + 202PHE HB269841 6.230 6.655 16.868 0.0551 0.0500 -0.8560 + 202PHE CG69842 6.201 6.502 17.020 -0.3119 0.3099 -0.6533 + 202PHE CD169843 6.104 6.432 16.942 -0.0503 -0.1281 -0.2948 + 202PHE HD169844 6.062 6.489 16.860 -2.0209 1.0343 1.4088 + 202PHE CE169845 6.088 6.294 16.963 -0.1171 -0.4191 0.3419 + 202PHE HE169846 6.013 6.240 16.906 1.2716 -0.7391 -1.2482 + 202PHE CZ69847 6.166 6.224 17.060 0.0325 -0.1780 0.2935 + 202PHE HZ69848 6.149 6.117 17.070 -2.0248 0.1105 0.2581 + 202PHE CD269849 6.272 6.435 17.118 -0.0052 0.1179 -0.3635 + 202PHE HD269850 6.347 6.486 17.176 0.4615 0.3989 -1.1931 + 202PHE CE269851 6.258 6.299 17.133 0.0812 0.0195 -0.3159 + 202PHE HE269852 6.319 6.246 17.204 -0.2710 -0.4263 -0.3444 + 202PHE C69853 6.276 6.861 17.100 0.0590 0.4590 0.0104 + 202PHE O69854 6.321 6.853 17.214 0.6511 0.7473 -0.0439 + 203ALA N69855 6.306 6.968 17.030 -0.3601 -0.3127 0.1444 + 203ALA HN69856 6.286 6.992 16.935 -0.1323 2.2153 0.6813 + 203ALA CA69857 6.391 7.070 17.084 0.2683 0.9888 0.0445 + 203ALA HA69858 6.481 7.026 17.125 -1.3317 -0.5895 2.1519 + 203ALA CB69859 6.426 7.178 16.983 0.1475 -0.1178 -0.1137 + 203ALA HB169860 6.329 7.219 16.949 -0.6102 -0.5755 1.3969 + 203ALA HB269861 6.482 7.137 16.896 0.2592 -1.6268 0.6348 + 203ALA HB369862 6.478 7.265 17.027 -0.7964 0.3380 0.1105 + 203ALA C69863 6.327 7.145 17.204 -0.3052 0.4298 -0.5144 + 203ALA O69864 6.398 7.171 17.305 0.3080 -0.4328 0.3365 + 204VAL N69865 6.195 7.181 17.196 -0.7886 0.8108 -0.2126 + 204VAL HN69866 6.149 7.157 17.111 -2.3626 -0.3867 0.9277 + 204VAL CA69867 6.124 7.236 17.311 -0.1852 -0.0996 -0.3729 + 204VAL HA69868 6.168 7.330 17.338 0.5078 0.1124 -2.1452 + 204VAL CB69869 5.978 7.262 17.279 0.3127 0.1419 -0.2193 + 204VAL HB69870 5.932 7.171 17.234 -2.8130 0.8708 1.2362 + 204VAL CG169871 5.896 7.315 17.402 -0.2640 -0.4529 0.5457 + 204VAL HG1169872 5.899 7.243 17.487 0.0653 0.3597 1.2365 + 204VAL HG1269873 5.792 7.327 17.364 1.0740 0.5898 -3.1160 + 204VAL HG1369874 5.933 7.412 17.441 -2.2295 -0.2040 1.9666 + 204VAL CG269875 5.985 7.377 17.169 -0.0522 -0.3021 0.0187 + 204VAL HG2169876 6.015 7.353 17.065 -0.3550 -0.1922 -0.0956 + 204VAL HG2269877 6.049 7.454 17.218 0.5468 -0.7406 -0.0731 + 204VAL HG2369878 5.882 7.418 17.164 -0.5003 -0.9316 2.6141 + 204VAL C69879 6.131 7.143 17.438 -0.2882 -1.0813 0.1625 + 204VAL O69880 6.178 7.191 17.546 0.3445 0.2779 -0.3120 + 205PHE N69881 6.100 7.016 17.423 -0.4634 0.1574 -0.2000 + 205PHE HN69882 6.056 6.990 17.337 -0.9324 0.0316 0.0731 + 205PHE CA69883 6.118 6.912 17.522 -0.4126 -0.0870 -0.5716 + 205PHE HA69884 6.048 6.928 17.602 -0.9509 0.8317 -1.2053 + 205PHE CB69885 6.071 6.780 17.462 0.1383 0.2088 -1.2737 + 205PHE HB169886 6.113 6.764 17.360 -0.6505 0.2764 -1.6176 + 205PHE HB269887 5.960 6.783 17.454 -0.1659 -2.2864 0.8283 + 205PHE CG69888 6.103 6.659 17.550 0.3721 0.2354 -0.5749 + 205PHE CD169889 6.067 6.655 17.692 -0.3674 -0.4582 0.0069 + 205PHE HD169890 6.038 6.747 17.742 -1.4374 -0.0960 -1.2058 + 205PHE CE169891 6.078 6.540 17.766 0.2225 0.4991 -0.3027 + 205PHE HE169892 6.054 6.557 17.870 0.8887 2.1959 -0.3968 + 205PHE CZ69893 6.126 6.421 17.717 -0.1135 -0.3477 0.1807 + 205PHE HZ69894 6.129 6.330 17.776 2.4701 -0.3397 0.1389 + 205PHE CD269895 6.140 6.533 17.499 -0.3327 0.6195 0.6986 + 205PHE HD269896 6.136 6.521 17.392 -0.8588 0.4438 0.7334 + 205PHE CE269897 6.151 6.416 17.581 0.8243 -0.1233 -0.0709 + 205PHE HE269898 6.169 6.326 17.523 1.2962 1.3011 -2.2358 + 205PHE C69899 6.256 6.907 17.590 -0.3659 -0.0837 0.2704 + 205PHE O69900 6.268 6.919 17.709 0.5046 0.0109 0.2194 + 206MET N69901 6.359 6.888 17.506 0.5410 -0.6883 0.1128 + 206MET HN69902 6.345 6.885 17.408 0.1255 2.2949 -0.0166 + 206MET CA69903 6.494 6.890 17.557 0.0220 -0.3027 0.1649 + 206MET HA69904 6.507 6.815 17.634 2.5286 0.4942 0.6157 + 206MET CB69905 6.586 6.872 17.433 -0.2995 0.3985 -0.7358 + 206MET HB169906 6.691 6.880 17.468 -1.2065 0.5331 2.2088 + 206MET HB269907 6.566 6.952 17.358 1.0084 3.2066 1.7291 + 206MET CG69908 6.595 6.733 17.372 -0.7867 -0.7601 0.3246 + 206MET HG169909 6.672 6.733 17.292 1.4994 1.8927 2.3115 + 206MET HG269910 6.495 6.721 17.325 -1.1741 0.6755 0.7393 + 206MET SD69911 6.630 6.602 17.497 0.6111 0.0628 -0.0077 + 206MET CE69912 6.467 6.522 17.531 0.1260 0.6511 0.0770 + 206MET HE169913 6.390 6.596 17.560 1.2783 2.0018 -0.1732 + 206MET HE269914 6.466 6.444 17.611 -1.3161 1.0922 0.5223 + 206MET HE369915 6.411 6.479 17.445 -0.8332 0.0252 0.9872 + 206MET C69916 6.533 7.015 17.629 -0.3531 -0.1932 0.3663 + 206MET O69917 6.607 7.017 17.727 -0.5233 1.1837 -0.2739 + 207VAL N69918 6.496 7.133 17.573 -0.0180 -0.9748 0.1670 + 207VAL HN69919 6.445 7.142 17.488 -0.5418 0.6114 0.6105 + 207VAL CA69920 6.538 7.259 17.635 0.1165 0.7074 -0.0535 + 207VAL HA69921 6.645 7.247 17.648 0.1003 -0.9722 -1.1625 + 207VAL CB69922 6.505 7.381 17.548 0.9580 -0.6824 0.1273 + 207VAL HB69923 6.401 7.371 17.509 0.0009 3.2207 1.1746 + 207VAL CG169924 6.529 7.509 17.626 0.1921 -0.1311 -0.6531 + 207VAL HG1169925 6.615 7.501 17.695 -2.5468 1.3422 3.2513 + 207VAL HG1269926 6.447 7.532 17.697 1.0927 2.0294 -0.2373 + 207VAL HG1369927 6.541 7.601 17.564 -0.1353 2.0942 2.3699 + 207VAL CG269928 6.602 7.377 17.425 -0.4181 -0.1462 -0.1390 + 207VAL HG2169929 6.614 7.273 17.388 1.1449 0.6078 -1.9208 + 207VAL HG2269930 6.700 7.409 17.465 0.1526 -3.3714 1.3660 + 207VAL HG2369931 6.571 7.451 17.348 1.8370 2.1315 1.0063 + 207VAL C69932 6.487 7.278 17.774 0.3293 -0.1097 0.3288 + 207VAL O69933 6.541 7.331 17.868 -0.3594 0.7513 -0.4842 + 208HSD N69934 6.355 7.238 17.791 -0.6039 -0.0593 1.0370 + 208HSD HN69935 6.316 7.191 17.713 2.7147 -0.3325 -0.6541 + 208HSD CA69936 6.285 7.234 17.918 -0.6127 -0.1308 -0.0543 + 208HSD HA69937 6.286 7.336 17.955 -0.1017 -0.3077 0.4321 + 208HSD CB69938 6.131 7.201 17.899 0.1690 0.1190 -0.2689 + 208HSD HB169939 6.097 7.162 17.997 -0.6147 -3.0111 -1.6589 + 208HSD HB269940 6.133 7.124 17.819 0.0633 -0.8786 0.6743 + 208HSD ND169941 5.967 7.384 17.950 -0.0048 -0.2116 -0.3555 + 208HSD HD169942 5.970 7.365 18.048 2.1080 -1.0998 -0.5560 + 208HSD CG69943 6.050 7.326 17.857 0.4057 0.9030 0.5326 + 208HSD CE169944 5.909 7.488 17.888 0.4403 -0.6430 0.1548 + 208HSD HE169945 5.852 7.568 17.934 2.3909 1.2332 -0.5557 + 208HSD NE269946 5.949 7.501 17.760 0.5123 0.6569 0.3442 + 208HSD CD269947 6.044 7.401 17.744 -0.6399 0.4023 -0.1722 + 208HSD HD269948 6.116 7.392 17.664 -0.1341 2.5939 -0.0360 + 208HSD C69949 6.355 7.141 18.022 -0.2141 0.1576 0.2204 + 208HSD O69950 6.369 7.176 18.136 0.1674 0.6389 -0.3167 + 209LEU N69951 6.400 7.023 17.988 0.0376 0.5109 0.5572 + 209LEU HN69952 6.391 6.987 17.895 -0.9342 -2.5917 1.7329 + 209LEU CA69953 6.470 6.929 18.073 0.8327 0.0063 0.0198 + 209LEU HA69954 6.406 6.900 18.155 -0.1570 -2.8675 -1.5965 + 209LEU CB69955 6.503 6.801 17.992 -0.2787 0.2276 0.3385 + 209LEU HB169956 6.573 6.741 18.054 -0.0257 -0.1163 -0.2767 + 209LEU HB269957 6.555 6.837 17.900 -1.2491 -0.4796 -0.5090 + 209LEU CG69958 6.385 6.711 17.961 -0.0817 0.6588 0.9550 + 209LEU HG69959 6.302 6.770 17.918 0.1089 -2.0145 -3.8264 + 209LEU CD169960 6.433 6.608 17.862 -0.3214 0.6247 0.6128 + 209LEU HD1169961 6.352 6.532 17.852 -2.5181 2.8162 0.6665 + 209LEU HD1269962 6.519 6.548 17.898 -0.5457 0.0627 0.2257 + 209LEU HD1369963 6.471 6.654 17.768 1.4489 0.1832 1.0730 + 209LEU CD269964 6.341 6.635 18.089 -0.1530 -0.1457 0.9365 + 209LEU HD2169965 6.342 6.707 18.174 -1.2421 0.2720 0.6097 + 209LEU HD2269966 6.424 6.562 18.099 -0.8451 -0.8510 1.5998 + 209LEU HD2369967 6.246 6.580 18.075 -1.6146 2.5049 -0.4632 + 209LEU C69968 6.601 6.979 18.131 -0.2168 -0.7978 0.0868 + 209LEU O69969 6.639 6.956 18.247 -0.2154 0.5389 -0.4301 + 210ALA N69970 6.684 7.050 18.053 0.0773 0.1965 -0.0658 + 210ALA HN69971 6.667 7.059 17.955 -0.2963 -0.1831 -0.0413 + 210ALA CA69972 6.812 7.109 18.095 0.2017 -0.1440 0.0831 + 210ALA HA69973 6.858 7.033 18.157 3.0936 0.6643 -0.8860 + 210ALA CB69974 6.903 7.130 17.973 -0.1723 0.0676 0.4790 + 210ALA HB169975 6.846 7.188 17.897 -1.8609 0.3087 1.8583 + 210ALA HB269976 6.915 7.031 17.924 0.7666 0.2147 0.4007 + 210ALA HB369977 7.006 7.165 17.993 -0.3603 1.4006 -0.7643 + 210ALA C69978 6.798 7.234 18.181 -0.1390 -0.3406 0.1797 + 210ALA O69979 6.872 7.274 18.272 0.0190 -0.0898 0.0140 + 211THR N69980 6.695 7.312 18.144 0.6565 0.2321 0.1247 + 211THR HN69981 6.636 7.279 18.070 0.7237 0.3544 0.0164 + 211THR CA69982 6.694 7.459 18.162 -0.4231 0.2765 -0.7183 + 211THR HA69983 6.785 7.484 18.214 -0.2838 1.8946 -1.6558 + 211THR CB69984 6.700 7.534 18.027 0.6168 -0.5197 0.3316 + 211THR HB69985 6.597 7.536 17.984 1.3093 -2.3937 -1.5461 + 211THR OG169986 6.784 7.468 17.937 -0.1043 -0.2212 0.3361 + 211THR HG169987 6.735 7.397 17.895 -0.4347 0.6181 -0.7411 + 211THR CG269988 6.747 7.680 18.050 0.1645 0.0643 -0.3149 + 211THR HG2169989 6.682 7.747 18.112 1.2044 1.4656 -0.6935 + 211THR HG2269990 6.745 7.728 17.950 0.0696 1.0545 0.1460 + 211THR HG2369991 6.850 7.684 18.091 0.7956 0.2237 -1.8890 + 211THR C69992 6.571 7.501 18.246 0.6727 -0.0452 0.5302 + 211THR O69993 6.561 7.612 18.295 0.3322 0.4494 -0.2067 + 212ILE N69994 6.476 7.411 18.279 0.2076 -0.0726 0.3035 + 212ILE HN69995 6.473 7.323 18.231 -0.5273 0.0743 0.0616 + 212ILE CA69996 6.389 7.430 18.392 -0.1238 -0.5002 -0.2464 + 212ILE HA69997 6.330 7.520 18.382 -2.3465 -1.6242 1.6747 + 212ILE CB69998 6.276 7.321 18.404 0.7130 -0.8466 -0.4759 + 212ILE HB69999 6.318 7.220 18.388 -0.6814 -1.1426 -2.7855 + 212ILE CG270000 6.206 7.332 18.545 -0.0981 -0.4173 -0.2433 + 212ILE HG2170001 6.169 7.436 18.557 -0.2583 -0.4504 -0.4515 + 212ILE HG2270002 6.278 7.302 18.624 0.1733 -4.2665 -1.7308 + 212ILE HG2370003 6.118 7.264 18.549 -0.0509 -0.4198 2.2317 + 212ILE CG170004 6.158 7.342 18.302 0.1721 -0.2960 -0.1677 + 212ILE HG1170005 6.216 7.357 18.209 -1.3215 2.9171 -0.7233 + 212ILE HG1270006 6.106 7.438 18.319 0.0707 0.0032 -1.9758 + 212ILE CD70007 6.053 7.235 18.281 0.0996 0.1793 0.2194 + 212ILE HD170008 5.991 7.262 18.193 -0.0488 3.8658 1.2628 + 212ILE HD270009 5.994 7.211 18.372 1.0564 -1.4072 0.4585 + 212ILE HD370010 6.102 7.141 18.249 -1.9173 0.0794 -3.0314 + 212ILE C70011 6.462 7.443 18.523 -0.2021 -0.0958 0.0301 + 212ILE O70012 6.422 7.529 18.602 0.8214 0.6317 -0.1081 + 213PRO N70013 6.572 7.370 18.555 0.4274 0.0366 -0.2504 + 213PRO CD70014 6.611 7.240 18.510 0.4150 -0.0818 -0.3229 + 213PRO HD170015 6.669 7.269 18.420 -1.5271 0.5863 -1.4403 + 213PRO HD270016 6.520 7.184 18.481 -3.1938 4.8503 0.1456 + 213PRO CA70017 6.642 7.396 18.683 -0.3270 -0.5458 -0.1385 + 213PRO HA70018 6.571 7.388 18.763 -0.2729 -2.4936 -0.2241 + 213PRO CB70019 6.763 7.296 18.681 -0.4873 -0.4415 -0.6378 + 213PRO HB170020 6.782 7.268 18.787 -0.1994 -4.5788 -1.6277 + 213PRO HB270021 6.845 7.334 18.617 -2.6097 -0.8978 -3.8636 + 213PRO CG70022 6.692 7.170 18.620 0.7624 -0.6503 0.6300 + 213PRO HG170023 6.767 7.097 18.582 -0.2869 -0.6651 -1.5863 + 213PRO HG270024 6.609 7.138 18.685 -0.3973 -0.8458 -0.8833 + 213PRO C70025 6.699 7.531 18.696 -0.5877 -0.8676 0.3532 + 213PRO O70026 6.711 7.577 18.810 0.2781 -0.2487 -0.4753 + 214ILE N70027 6.726 7.599 18.584 -0.2356 0.6503 0.4456 + 214ILE HN70028 6.701 7.558 18.497 -0.1021 0.8286 0.3210 + 214ILE CA70029 6.781 7.731 18.577 0.7015 0.1879 -0.1655 + 214ILE HA70030 6.839 7.745 18.667 1.5745 -1.2933 -0.4815 + 214ILE CB70031 6.892 7.755 18.462 -0.0584 0.1277 -0.3118 + 214ILE HB70032 6.842 7.737 18.365 -0.2645 0.5274 -0.2815 + 214ILE CG270033 6.944 7.901 18.463 0.2977 0.3585 -0.2012 + 214ILE HG2170034 6.872 7.976 18.423 1.2347 0.6940 -1.3227 + 214ILE HG2270035 7.032 7.908 18.395 -0.0786 1.1974 -0.6183 + 214ILE HG2370036 6.966 7.933 18.567 -0.8081 1.0407 -0.1566 + 214ILE CG170037 7.014 7.664 18.480 0.6338 -0.7098 0.4981 + 214ILE HG1170038 7.008 7.624 18.584 0.6370 0.6139 1.0249 + 214ILE HG1270039 7.109 7.721 18.472 0.3213 -0.4049 -1.6147 + 214ILE CD70040 7.015 7.551 18.383 -0.6957 -0.1820 -0.2195 + 214ILE HD170041 7.112 7.497 18.384 -0.2200 0.6659 0.7833 + 214ILE HD270042 6.991 7.584 18.280 -1.5211 0.9580 0.3087 + 214ILE HD370043 6.930 7.482 18.405 -1.0533 0.1881 -0.4182 + 214ILE C70044 6.674 7.849 18.570 -0.1398 0.0368 -0.1015 + 214ILE O70045 6.627 7.888 18.679 -0.0787 -0.4127 0.3453 + 215THR N70046 6.642 7.896 18.457 0.3747 -0.1420 -0.3355 + 215THR HN70047 6.683 7.865 18.372 3.2217 0.7596 0.5996 + 215THR CA70048 6.533 7.997 18.445 0.3223 0.1759 0.1951 + 215THR HA70049 6.561 8.076 18.513 -0.3276 1.2790 -0.7711 + 215THR CB70050 6.517 8.047 18.295 0.0873 -0.0079 -0.5808 + 215THR HB70051 6.428 8.114 18.293 -0.0667 -0.0936 1.3509 + 215THR OG170052 6.510 7.949 18.194 0.8093 0.1472 0.3334 + 215THR HG170053 6.509 7.992 18.108 -2.0484 -0.3480 0.0295 + 215THR CG270054 6.656 8.127 18.288 0.0872 0.2609 -1.0574 + 215THR HG2170055 6.739 8.056 18.301 -1.0620 -0.8807 0.3909 + 215THR HG2270056 6.654 8.201 18.371 -3.3160 -0.7263 -0.0906 + 215THR HG2370057 6.665 8.162 18.183 1.3399 1.3220 -0.6200 + 215THR C70058 6.391 7.958 18.481 0.2505 0.2715 -0.2175 + 215THR O70059 6.323 8.039 18.546 -0.1273 0.2923 0.0188 + 216GLY N70060 6.354 7.833 18.440 -0.0992 -0.6114 0.2980 + 216GLY HN70061 6.421 7.783 18.386 -0.5162 -0.1889 -0.6318 + 216GLY CA70062 6.217 7.783 18.438 0.1081 0.0184 0.1895 + 216GLY HA170063 6.150 7.861 18.471 0.9202 0.5046 0.7327 + 216GLY HA270064 6.232 7.689 18.489 1.1101 -1.3626 -2.4516 + 216GLY C70065 6.180 7.753 18.296 0.0847 -0.3272 0.1498 + 216GLY O70066 6.079 7.687 18.270 0.3958 -0.0814 -0.0471 + 217THR N70067 6.260 7.803 18.201 -0.3599 -0.1655 -0.1757 + 217THR HN70068 6.340 7.855 18.229 0.2640 -1.6746 1.0185 + 217THR CA70069 6.240 7.801 18.056 -0.7639 0.1139 0.1226 + 217THR HA70070 6.332 7.816 18.002 0.4828 -2.2277 1.4004 + 217THR CB70071 6.196 7.669 17.990 -0.0755 -0.5618 1.3250 + 217THR HB70072 6.085 7.663 17.983 0.0369 -2.5067 0.6420 + 217THR OG170073 6.240 7.559 18.061 -0.7798 -0.5285 0.2540 + 217THR HG170074 6.216 7.573 18.153 -1.4388 -1.2595 0.2025 + 217THR CG270075 6.271 7.666 17.851 0.2524 0.0949 0.1405 + 217THR HG2170076 6.258 7.575 17.789 1.0662 -0.1194 0.2686 + 217THR HG2270077 6.380 7.677 17.868 0.9415 -2.0318 -2.2830 + 217THR HG2370078 6.227 7.746 17.788 -1.1209 -2.1820 -1.9567 + 217THR C70079 6.148 7.908 18.002 0.4550 -0.2266 0.1249 + 217THR O70080 6.030 7.902 18.018 -0.1130 0.0371 0.1347 + 218GLY N70081 6.204 8.016 17.940 0.9121 0.1448 -0.3458 + 218GLY HN70082 6.302 8.031 17.931 0.8968 0.5520 0.1723 + 218GLY CA70083 6.122 8.106 17.865 0.2217 0.0811 -1.0371 + 218GLY HA170084 6.188 8.192 17.862 0.8923 -0.4558 -1.9614 + 218GLY HA270085 6.026 8.132 17.908 0.9012 -0.9623 1.2848 + 218GLY C70086 6.101 8.056 17.726 -0.3102 0.3083 -0.5997 + 218GLY O70087 5.993 7.994 17.698 0.3984 -1.1022 0.0772 + 219ILE N70088 6.201 8.078 17.639 -0.2719 0.0840 -0.4377 + 219ILE HN70089 6.280 8.122 17.683 0.4712 -1.8624 0.2816 + 219ILE CA70090 6.228 8.038 17.499 0.2085 -0.7408 0.3200 + 219ILE HA70091 6.313 8.091 17.459 -0.5173 -0.2742 -0.6083 + 219ILE CB70092 6.262 7.896 17.470 -0.4140 -0.1846 0.4477 + 219ILE HB70093 6.294 7.880 17.365 0.8308 -1.0106 0.9226 + 219ILE CG270094 6.394 7.862 17.548 0.1701 0.2312 0.5869 + 219ILE HG2170095 6.475 7.936 17.529 -0.5785 1.0865 0.6605 + 219ILE HG2270096 6.432 7.759 17.528 -3.7482 -1.7351 2.2089 + 219ILE HG2370097 6.380 7.860 17.658 2.1837 -1.3090 0.8736 + 219ILE CG170098 6.146 7.788 17.502 0.6046 -0.3810 0.0287 + 219ILE HG1170099 6.057 7.801 17.437 0.5179 2.2220 0.5720 + 219ILE HG1270100 6.122 7.809 17.609 0.6278 -0.5444 0.0661 + 219ILE CD70101 6.183 7.643 17.484 -0.0513 0.1911 -0.8016 + 219ILE HD170102 6.089 7.586 17.468 0.0917 -0.8833 1.8077 + 219ILE HD270103 6.245 7.608 17.569 -0.1504 3.3952 0.7725 + 219ILE HD370104 6.244 7.630 17.392 -3.2075 -1.2624 -2.8579 + 219ILE C70105 6.122 8.093 17.404 0.6120 0.4163 -0.3287 + 219ILE O70106 6.151 8.117 17.283 -0.3333 0.2276 -0.4312 + 220ASN N70107 5.994 8.117 17.452 -0.6878 -0.8677 0.3387 + 220ASN HN70108 5.980 8.090 17.547 -0.7525 1.0437 0.9133 + 220ASN CA70109 5.886 8.169 17.366 0.1015 0.0507 0.4363 + 220ASN HA70110 5.920 8.194 17.266 -0.6996 2.4456 0.7136 + 220ASN CB70111 5.779 8.063 17.344 -1.3409 -0.1248 -0.2882 + 220ASN HB170112 5.753 8.021 17.443 -2.7030 -0.2818 -0.6862 + 220ASN HB270113 5.830 7.981 17.289 1.0945 0.9285 0.2347 + 220ASN CG70114 5.655 8.101 17.268 0.2469 0.4111 0.2356 + 220ASN OD170115 5.622 8.216 17.254 0.0112 -0.0759 0.3336 + 220ASN ND270116 5.583 7.995 17.226 -0.4764 0.6993 -0.1082 + 220ASN HD2170117 5.517 8.007 17.152 -2.1469 0.7586 1.3186 + 220ASN HD2270118 5.620 7.903 17.236 -0.4533 0.7676 0.4634 + 220ASN C70119 5.836 8.293 17.444 0.3928 -0.2215 0.1301 + 220ASN O70120 5.763 8.277 17.545 0.3760 -0.4481 -0.0857 + 221PRO N70121 5.866 8.410 17.393 -1.0790 0.2482 0.2126 + 221PRO CD70122 5.996 8.428 17.318 0.4714 0.2804 -0.8152 + 221PRO HD170123 5.978 8.385 17.217 0.3174 1.9886 -1.5433 + 221PRO HD270124 6.079 8.377 17.372 1.0401 -1.8011 -3.4490 + 221PRO CA70125 5.816 8.536 17.438 0.2047 -0.2506 -0.4886 + 221PRO HA70126 5.856 8.552 17.537 0.9955 -0.9360 -0.6780 + 221PRO CB70127 5.887 8.639 17.352 0.1598 -0.0143 -0.1814 + 221PRO HB170128 5.904 8.737 17.401 -0.1039 1.1406 -2.2734 + 221PRO HB270129 5.817 8.670 17.273 0.5996 -0.2194 -0.6598 + 221PRO CG70130 6.008 8.578 17.298 -0.0550 0.0944 0.6120 + 221PRO HG170131 6.032 8.589 17.190 -0.4223 0.9478 0.6083 + 221PRO HG270132 6.094 8.617 17.358 0.9045 -0.2457 -0.5096 + 221PRO C70133 5.672 8.551 17.459 0.0435 -0.3136 0.4280 + 221PRO O70134 5.629 8.620 17.551 -0.6553 0.4044 0.4109 + 222ALA N70135 5.590 8.490 17.369 -0.7777 -0.2480 0.1738 + 222ALA HN70136 5.631 8.437 17.295 -0.6440 0.3476 -0.1885 + 222ALA CA70137 5.447 8.501 17.372 0.7654 -0.1660 -0.0401 + 222ALA HA70138 5.415 8.604 17.376 -2.4022 -1.0151 -0.8988 + 222ALA CB70139 5.387 8.443 17.249 0.6048 -0.0030 0.3208 + 222ALA HB170140 5.445 8.357 17.208 -0.2151 -1.0484 1.2924 + 222ALA HB270141 5.383 8.529 17.178 1.9545 0.4572 0.7789 + 222ALA HB370142 5.282 8.406 17.256 0.5300 0.0737 -0.2692 + 222ALA C70143 5.398 8.434 17.498 0.4617 -0.9374 -0.0075 + 222ALA O70144 5.329 8.493 17.578 0.2930 0.1087 0.1465 + 223ARG N70145 5.448 8.317 17.525 -0.2569 -0.2014 -0.2132 + 223ARG HN70146 5.511 8.277 17.458 0.6304 3.5150 -1.8985 + 223ARG CA70147 5.420 8.240 17.654 -0.2214 -0.6215 0.0461 + 223ARG HA70148 5.314 8.228 17.671 -0.2914 -1.2958 -0.8085 + 223ARG CB70149 5.476 8.094 17.642 -0.1267 0.4277 -0.0857 + 223ARG HB170150 5.563 8.103 17.572 0.9267 1.3132 1.2916 + 223ARG HB270151 5.392 8.033 17.602 -0.1848 -2.3709 3.7596 + 223ARG CG70152 5.503 8.023 17.775 0.5373 -0.3775 0.1572 + 223ARG HG170153 5.488 7.916 17.750 -2.5311 -0.0106 0.1397 + 223ARG HG270154 5.434 8.044 17.859 1.5251 0.4629 0.7894 + 223ARG CD70155 5.648 8.030 17.816 0.0716 -0.4597 -0.5701 + 223ARG HD170156 5.673 8.129 17.859 -2.3610 -0.3692 0.7648 + 223ARG HD270157 5.717 8.007 17.731 2.5179 -0.6859 1.3623 + 223ARG NE70158 5.673 7.931 17.924 0.1930 -0.0026 -0.3059 + 223ARG HE70159 5.718 7.844 17.905 0.1323 0.1526 -1.1782 + 223ARG CZ70160 5.620 7.938 18.048 -0.3079 -0.4077 -0.1822 + 223ARG NH170161 5.573 8.048 18.105 0.4478 0.2873 -0.1839 + 223ARG HH1170162 5.624 8.132 18.085 -0.9501 0.9521 -1.1419 + 223ARG HH1270163 5.543 8.040 18.200 3.7943 0.8295 1.0417 + 223ARG NH270164 5.610 7.827 18.121 -0.1658 0.3137 0.2640 + 223ARG HH2170165 5.682 7.760 18.102 -0.1708 0.0313 1.2224 + 223ARG HH2270166 5.570 7.831 18.212 2.6286 0.3658 1.5800 + 223ARG C70167 5.457 8.313 17.782 0.3364 0.4971 -0.3671 + 223ARG O70168 5.377 8.332 17.870 0.0454 -0.0976 -0.1097 + 224SER N70169 5.580 8.365 17.792 0.2394 0.3606 0.0991 + 224SER HN70170 5.649 8.346 17.722 2.6628 1.0736 2.1756 + 224SER CA70171 5.617 8.453 17.899 0.1703 0.1892 -0.2649 + 224SER HA70172 5.613 8.404 17.996 1.5701 -1.1388 -0.8365 + 224SER CB70173 5.760 8.501 17.879 0.0230 0.1227 0.2754 + 224SER HB170174 5.792 8.578 17.953 -1.9936 2.4014 -1.0793 + 224SER HB270175 5.769 8.542 17.777 -1.0189 -0.2406 0.0273 + 224SER OG70176 5.842 8.382 17.878 0.3436 -0.0462 0.9960 + 224SER HG170177 5.827 8.337 17.961 -1.7297 -0.0337 0.6981 + 224SER C70178 5.530 8.578 17.906 0.8385 -0.0218 0.1435 + 224SER O70179 5.503 8.626 18.013 0.1964 -0.0053 0.6533 + 225PHE N70180 5.480 8.642 17.793 0.3097 0.0562 -0.6839 + 225PHE HN70181 5.508 8.612 17.702 1.4872 0.3123 -0.4285 + 225PHE CA70182 5.383 8.751 17.806 -0.1890 -0.2379 0.1133 + 225PHE HA70183 5.415 8.823 17.879 -1.0059 -0.2372 0.4780 + 225PHE CB70184 5.376 8.832 17.673 -0.3056 0.5182 0.1111 + 225PHE HB170185 5.356 8.764 17.587 -0.1260 0.4119 0.1558 + 225PHE HB270186 5.479 8.873 17.661 -0.9145 1.6554 -1.7314 + 225PHE CG70187 5.285 8.951 17.678 0.1002 0.0127 -0.3755 + 225PHE CD170188 5.320 9.069 17.749 0.1757 -0.3016 0.7955 + 225PHE HD170189 5.417 9.075 17.795 0.4296 -0.4997 0.2879 + 225PHE CE170190 5.239 9.180 17.737 -0.3382 -0.4536 -0.2202 + 225PHE HE170191 5.256 9.270 17.795 0.4043 -0.3428 -0.5987 + 225PHE CZ70192 5.127 9.176 17.656 0.1773 0.2738 -0.5525 + 225PHE HZ70193 5.049 9.251 17.659 -0.3435 -0.2814 0.1006 + 225PHE CD270194 5.179 8.952 17.584 -0.4588 -0.4466 0.5067 + 225PHE HD270195 5.167 8.870 17.514 1.0674 -0.1188 -0.1688 + 225PHE CE270196 5.094 9.064 17.582 -1.4794 0.7973 -0.4750 + 225PHE HE270197 5.011 9.055 17.514 -1.8780 -0.2063 0.1170 + 225PHE C70198 5.244 8.720 17.856 -1.5588 -0.3453 0.1884 + 225PHE O70199 5.196 8.795 17.942 0.3382 0.2719 -0.5340 + 226GLY N70200 5.180 8.606 17.814 0.0424 -0.0958 -0.5467 + 226GLY HN70201 5.214 8.561 17.731 0.9789 1.4106 -1.0131 + 226GLY CA70202 5.053 8.558 17.862 -0.7283 -0.1188 -0.5821 + 226GLY HA170203 5.050 8.462 17.814 1.5598 -0.3608 -0.3394 + 226GLY HA270204 4.972 8.629 17.856 -1.5729 -0.9751 0.3953 + 226GLY C70205 5.056 8.524 18.007 -0.4778 -0.2873 -0.4058 + 226GLY O70206 4.968 8.546 18.084 -0.0700 -0.1545 -0.3983 + 227ALA N70207 5.171 8.464 18.053 0.9118 0.4477 -0.0636 + 227ALA HN70208 5.247 8.448 17.991 1.1079 0.8287 0.0719 + 227ALA CA70209 5.191 8.436 18.196 -0.4181 -0.2007 0.3212 + 227ALA HA70210 5.102 8.391 18.237 0.7365 -1.9979 1.0262 + 227ALA CB70211 5.315 8.345 18.223 0.1288 0.0125 -0.8758 + 227ALA HB170212 5.407 8.400 18.197 1.4562 -3.1501 -3.6061 + 227ALA HB270213 5.312 8.246 18.172 -0.8902 0.4656 -1.7477 + 227ALA HB370214 5.320 8.324 18.332 -2.1364 -0.8669 -0.8698 + 227ALA C70215 5.208 8.570 18.273 -0.3039 0.2282 -0.7743 + 227ALA O70216 5.148 8.585 18.380 0.1890 -0.0121 0.6167 + 228ALA N70217 5.282 8.667 18.216 -0.4330 -0.4763 -0.3328 + 228ALA HN70218 5.336 8.657 18.133 0.2551 -3.0575 0.3115 + 228ALA CA70219 5.310 8.794 18.290 0.3831 0.6322 -0.2508 + 228ALA HA70220 5.345 8.758 18.386 -0.1330 -2.7127 -1.1873 + 228ALA CB70221 5.434 8.857 18.229 0.7429 -0.4903 -0.5075 + 228ALA HB170222 5.405 8.884 18.125 -0.3849 2.6741 0.5129 + 228ALA HB270223 5.527 8.796 18.230 1.4994 0.6160 1.2115 + 228ALA HB370224 5.457 8.953 18.278 2.6644 -1.2711 0.2029 + 228ALA C70225 5.189 8.882 18.304 -0.3359 -0.0098 -0.0091 + 228ALA O70226 5.157 8.930 18.410 -0.9200 -0.3223 0.2414 + 229VAL N70227 5.105 8.892 18.204 0.1356 0.4129 0.8337 + 229VAL HN70228 5.126 8.861 18.112 -0.6957 0.8948 0.4724 + 229VAL CA70229 4.982 8.969 18.210 -0.4346 0.2136 -0.5649 + 229VAL HA70230 5.006 9.068 18.245 -0.8510 0.1012 0.0425 + 229VAL CB70231 4.943 8.970 18.063 0.7917 0.3034 0.0826 + 229VAL HB70232 4.956 8.873 18.011 -0.8300 -0.2721 0.6517 + 229VAL CG170233 4.794 9.010 18.061 0.5150 -0.1787 -0.1202 + 229VAL HG1170234 4.770 9.031 17.955 -1.6282 -0.1271 0.3255 + 229VAL HG1270235 4.785 9.105 18.118 1.6174 -0.1233 -0.0209 + 229VAL HG1370236 4.727 8.932 18.103 -0.6866 0.9008 0.0362 + 229VAL CG270237 5.020 9.062 17.982 0.2398 0.1958 -0.3754 + 229VAL HG2170238 4.984 9.055 17.877 -0.5292 0.3551 -0.1344 + 229VAL HG2270239 5.130 9.048 17.979 0.3968 1.4873 -1.4061 + 229VAL HG2370240 5.002 9.169 18.008 -0.4847 0.0145 -0.1011 + 229VAL C70241 4.882 8.900 18.297 -0.1187 -0.3492 0.0452 + 229VAL O70242 4.817 8.966 18.379 0.2785 0.0609 0.1205 + 230ILE N70243 4.861 8.771 18.286 -0.3694 -0.1622 -0.4193 + 230ILE HN70244 4.899 8.711 18.216 0.1150 0.7091 -0.9189 + 230ILE CA70245 4.748 8.715 18.359 0.1545 -0.0657 -0.3696 + 230ILE HA70246 4.662 8.779 18.360 0.2928 0.2188 2.7424 + 230ILE CB70247 4.698 8.590 18.294 0.1910 0.3420 -0.3245 + 230ILE HB70248 4.785 8.521 18.292 -0.4567 -0.4823 -0.3826 + 230ILE CG270249 4.580 8.516 18.368 -0.2591 -0.0980 -0.2735 + 230ILE HG2170250 4.621 8.461 18.456 -1.0216 1.8636 1.3958 + 230ILE HG2270251 4.535 8.447 18.294 -2.3929 2.2628 -1.3312 + 230ILE HG2370252 4.500 8.586 18.400 -1.5242 -0.6120 -2.1757 + 230ILE CG170253 4.663 8.624 18.150 -0.0491 0.3129 0.4904 + 230ILE HG1170254 4.643 8.536 18.085 1.8288 2.1876 -2.9726 + 230ILE HG1270255 4.757 8.662 18.105 -0.5024 0.7166 -0.1535 + 230ILE CD70256 4.539 8.718 18.132 -0.0675 0.4924 -0.6225 + 230ILE HD170257 4.557 8.815 18.183 -0.0575 0.4693 -0.5821 + 230ILE HD270258 4.447 8.667 18.167 0.6963 -0.3008 0.2993 + 230ILE HD370259 4.517 8.744 18.027 -1.4395 -0.4480 -0.5829 + 230ILE C70260 4.768 8.693 18.515 -0.9052 0.8072 0.3200 + 230ILE O70261 4.678 8.713 18.597 -0.0670 -0.4605 0.3566 + 231ILE N70262 4.894 8.666 18.558 0.1742 0.5617 -0.6845 + 231ILE HN70263 4.968 8.637 18.498 2.3244 -0.5299 2.2122 + 231ILE CA70264 4.910 8.664 18.706 0.4058 0.6481 1.4478 + 231ILE HA70265 4.822 8.625 18.756 1.1763 -0.7235 1.7628 + 231ILE CB70266 5.039 8.586 18.738 -0.1240 0.2307 -0.2383 + 231ILE HB70267 5.028 8.491 18.681 -2.7190 0.6676 -0.5748 + 231ILE CG270268 5.166 8.650 18.690 -0.3674 -0.8629 -0.6240 + 231ILE HG2170269 5.152 8.675 18.583 -0.5499 -1.9830 -0.8728 + 231ILE HG2270270 5.261 8.591 18.692 0.9369 1.0039 -2.6805 + 231ILE HG2370271 5.192 8.743 18.745 -2.2757 -0.4408 -0.3692 + 231ILE CG170272 5.050 8.541 18.883 0.3647 -0.7962 0.2948 + 231ILE HG1170273 5.074 8.638 18.932 -0.5661 0.3848 -1.4771 + 231ILE HG1270274 5.129 8.464 18.897 -1.9484 -3.1483 1.3702 + 231ILE CD70275 4.923 8.477 18.944 0.9362 0.1657 -0.3001 + 231ILE HD170276 4.868 8.411 18.874 1.6017 1.5615 -2.1987 + 231ILE HD270277 4.855 8.556 18.983 2.5800 0.4245 2.3700 + 231ILE HD370278 4.956 8.430 19.040 2.4674 1.1268 -0.3247 + 231ILE C70279 4.926 8.803 18.760 -0.1486 -0.5700 -0.7772 + 231ILE O70280 4.913 8.825 18.883 0.6906 -0.7537 0.3664 + 232ASN N70281 4.965 8.902 18.674 -0.5156 -0.0389 0.0757 + 232ASN HN70282 4.974 8.887 18.576 0.5588 -2.3571 0.4681 + 232ASN CA70283 5.002 9.038 18.701 0.2174 -0.1650 -0.2384 + 232ASN HA70284 5.061 9.070 18.617 1.3069 -2.2751 -0.3240 + 232ASN CB70285 4.875 9.132 18.695 -0.1253 0.1495 -1.1554 + 232ASN HB170286 4.814 9.121 18.787 -1.7531 1.0494 -2.0884 + 232ASN HB270287 4.797 9.095 18.624 -1.1795 -0.2164 0.1498 + 232ASN CG70288 4.913 9.279 18.667 -0.1485 -0.4386 0.1277 + 232ASN OD170289 5.023 9.317 18.634 0.2457 -0.4761 0.7181 + 232ASN ND270290 4.812 9.369 18.689 -0.6841 0.4680 -0.9837 + 232ASN HD2170291 4.843 9.463 18.704 1.3543 -0.3735 0.6004 + 232ASN HD2270292 4.726 9.327 18.717 1.2240 -2.4832 1.0552 + 232ASN C70293 5.093 9.070 18.828 0.0193 -0.1358 -0.3974 + 232ASN O70294 5.058 9.148 18.919 0.3504 0.1346 0.4293 + 233ASP N70295 5.209 9.010 18.830 -0.0231 0.3634 -0.4674 + 233ASP HN70296 5.237 8.946 18.759 0.7061 0.5456 -0.3522 + 233ASP CA70297 5.304 9.016 18.941 0.2841 0.5598 -0.2287 + 233ASP HA70298 5.267 9.067 19.028 0.3632 -0.2343 0.2762 + 233ASP CB70299 5.342 8.869 18.975 0.2450 -0.7878 -0.3518 + 233ASP HB170300 5.414 8.830 18.900 0.2603 2.7727 -2.3741 + 233ASP HB270301 5.247 8.812 18.985 -0.8273 0.7190 -1.6158 + 233ASP CG70302 5.417 8.855 19.111 0.2943 0.1088 -0.1448 + 233ASP OD170303 5.421 8.744 19.163 0.4607 -0.0072 -0.3909 + 233ASP OD270304 5.468 8.960 19.158 -0.3119 0.2462 0.1709 + 233ASP C70305 5.417 9.105 18.897 0.5016 -0.3702 -0.5204 + 233ASP O70306 5.476 9.091 18.788 0.0537 -0.2194 0.3738 + 234LYS N70307 5.455 9.202 18.978 0.0649 0.7552 -0.4322 + 234LYS HN70308 5.405 9.208 19.064 -0.0975 -1.0296 -0.3606 + 234LYS CA70309 5.564 9.285 18.959 -0.1099 -0.1825 0.0925 + 234LYS HA70310 5.546 9.335 18.865 -1.9495 -0.1463 0.4307 + 234LYS CB70311 5.581 9.388 19.081 0.5071 0.2436 0.1980 + 234LYS HB170312 5.579 9.330 19.175 0.7393 -0.6599 -0.3419 + 234LYS HB270313 5.492 9.455 19.077 1.0910 1.3346 3.2381 + 234LYS CG70314 5.708 9.478 19.092 -0.0842 -0.8077 0.1744 + 234LYS HG170315 5.799 9.419 19.111 -1.0682 -2.4953 -0.1443 + 234LYS HG270316 5.691 9.546 19.178 0.5470 -0.5750 0.1184 + 234LYS CD70317 5.735 9.570 18.972 0.2932 -0.0213 -0.1975 + 234LYS HD170318 5.636 9.610 18.941 1.3192 1.5223 -1.6907 + 234LYS HD270319 5.786 9.509 18.895 -0.5796 -1.6189 0.4520 + 234LYS CE70320 5.816 9.698 19.004 0.4180 0.4473 -0.1736 + 234LYS HE170321 5.894 9.665 19.075 0.1825 -0.9354 -0.5241 + 234LYS HE270322 5.749 9.778 19.043 -1.5124 -0.8011 -0.7603 + 234LYS NZ70323 5.878 9.734 18.877 0.0904 -0.0539 -0.2294 + 234LYS HZ170324 5.909 9.833 18.864 0.9723 -0.2212 0.5076 + 234LYS HZ270325 5.813 9.717 18.797 0.0422 0.5766 -0.3259 + 234LYS HZ370326 5.961 9.675 18.859 1.4687 1.9466 -0.7534 + 234LYS C70327 5.691 9.210 18.938 -0.1260 0.1164 0.3745 + 234LYS O70328 5.779 9.249 18.859 0.1960 -0.5519 -0.5205 + 235LYS N70329 5.711 9.096 19.006 -0.0885 0.2180 0.5052 + 235LYS HN70330 5.648 9.050 19.069 1.8652 -2.0001 0.9882 + 235LYS CA70331 5.826 9.015 18.985 -0.0784 -0.4340 1.0287 + 235LYS HA70332 5.908 9.083 19.003 0.4896 -0.4424 -1.2225 + 235LYS CB70333 5.819 8.910 19.102 0.2725 -0.4118 -1.3114 + 235LYS HB170334 5.725 8.852 19.093 -1.2196 1.5633 0.4301 + 235LYS HB270335 5.814 8.968 19.197 -0.7257 -0.2437 -1.4551 + 235LYS CG70336 5.941 8.818 19.116 -0.3469 -0.0298 0.5764 + 235LYS HG170337 6.041 8.868 19.118 0.3243 -0.8631 -3.4702 + 235LYS HG270338 5.946 8.743 19.034 0.7907 0.9233 -0.2602 + 235LYS CD70339 5.952 8.742 19.255 0.1892 -0.7760 -0.9436 + 235LYS HD170340 5.866 8.672 19.253 0.3930 -1.1733 1.5253 + 235LYS HD270341 5.949 8.814 19.339 2.2285 0.3474 -1.7524 + 235LYS CE70342 6.079 8.665 19.290 -0.3742 -1.3868 -0.1617 + 235LYS HE170343 6.095 8.583 19.216 0.9165 -1.1047 -0.2222 + 235LYS HE270344 6.087 8.615 19.388 1.2772 0.3086 0.6410 + 235LYS NZ70345 6.193 8.758 19.276 0.4270 0.3396 0.2947 + 235LYS HZ170346 6.169 8.859 19.263 -0.7859 0.2004 1.2864 + 235LYS HZ270347 6.238 8.720 19.190 0.6119 -1.6791 1.2463 + 235LYS HZ370348 6.265 8.745 19.349 0.4916 0.7167 0.3046 + 235LYS C70349 5.842 8.961 18.852 0.1818 0.4487 -0.3450 + 235LYS O70350 5.948 8.951 18.790 -0.1929 0.5198 -0.3297 + 236ALA N70351 5.730 8.917 18.803 -0.0983 -0.1562 0.7429 + 236ALA HN70352 5.646 8.923 18.856 0.0006 -0.5993 0.9460 + 236ALA CA70353 5.718 8.880 18.661 -0.0195 -0.6439 -0.6772 + 236ALA HA70354 5.783 8.796 18.642 1.6487 0.1588 1.0740 + 236ALA CB70355 5.573 8.822 18.639 0.2306 -0.3088 -0.3219 + 236ALA HB170356 5.501 8.906 18.645 2.2253 1.3928 2.1824 + 236ALA HB270357 5.543 8.744 18.712 0.8295 2.1623 2.7450 + 236ALA HB370358 5.565 8.782 18.535 1.6692 -0.6307 -0.3306 + 236ALA C70359 5.749 8.987 18.561 0.0196 -0.1525 -0.4777 + 236ALA O70360 5.791 8.961 18.449 -0.3700 0.8236 -0.1364 + 237TRP N70361 5.718 9.112 18.594 -0.1935 0.3625 0.4755 + 237TRP HN70362 5.651 9.131 18.666 -2.2987 1.1032 -1.5403 + 237TRP CA70363 5.750 9.230 18.503 1.0533 -0.5138 0.0861 + 237TRP HA70364 5.724 9.186 18.407 0.6441 -1.2737 0.5281 + 237TRP CB70365 5.653 9.350 18.528 -0.0277 -0.6740 -0.2232 + 237TRP HB170366 5.685 9.441 18.474 3.2339 -0.5351 1.7052 + 237TRP HB270367 5.660 9.373 18.636 0.8896 1.1403 -0.6460 + 237TRP CG70368 5.512 9.310 18.488 -0.4209 -0.7515 -0.5791 + 237TRP CD170369 5.402 9.305 18.569 0.2440 -0.0369 0.1810 + 237TRP HD170370 5.406 9.321 18.676 -0.2820 1.2468 0.0325 + 237TRP NE170371 5.294 9.276 18.498 0.0224 -0.2398 -0.0915 + 237TRP HE170372 5.200 9.265 18.522 0.0533 0.7217 0.4992 + 237TRP CE270373 5.331 9.269 18.365 -0.3570 0.6903 -0.6115 + 237TRP CD270374 5.470 9.287 18.357 -0.5514 0.5313 0.0904 + 237TRP CE370375 5.535 9.275 18.235 0.6531 -0.0072 0.5259 + 237TRP HE370376 5.641 9.278 18.212 1.1965 -1.5083 2.5188 + 237TRP CZ370377 5.447 9.241 18.129 0.2500 -0.4238 0.8407 + 237TRP HZ370378 5.490 9.221 18.032 1.6328 0.8645 1.1391 + 237TRP CZ270379 5.246 9.254 18.258 -0.2079 0.5432 0.9370 + 237TRP HZ270380 5.139 9.238 18.269 -0.0167 -1.6361 0.0268 + 237TRP CH270381 5.311 9.241 18.134 -0.0907 0.0181 -0.4007 + 237TRP HH270382 5.250 9.242 18.045 1.1560 1.0102 -1.2750 + 237TRP C70383 5.886 9.274 18.510 -0.1221 -0.1329 -0.4704 + 237TRP O70384 5.941 9.307 18.409 -0.3734 0.2609 -0.3353 + 238ASP N70385 5.944 9.272 18.627 -0.4646 0.1474 -0.0389 + 238ASP HN70386 5.902 9.236 18.710 0.6762 0.0637 0.5222 + 238ASP CA70387 6.085 9.299 18.658 -0.0565 -0.6512 -0.2040 + 238ASP HA70388 6.107 9.393 18.610 1.7301 -1.0373 -0.1946 + 238ASP CB70389 6.100 9.316 18.818 -0.2457 -0.2295 -0.0117 + 238ASP HB170390 6.201 9.277 18.844 0.0348 -1.9946 -3.2118 + 238ASP HB270391 6.024 9.248 18.863 0.6509 -0.6419 0.9471 + 238ASP CG70392 6.077 9.453 18.871 -0.2739 0.2374 0.4409 + 238ASP OD170393 6.066 9.549 18.788 -0.5796 -0.8548 0.2667 + 238ASP OD270394 6.091 9.463 18.995 -0.3924 0.1236 0.1170 + 238ASP C70395 6.185 9.211 18.597 1.0242 0.1696 0.7040 + 238ASP O70396 6.286 9.256 18.553 0.4137 0.2227 0.2284 + 239ASP N70397 6.153 9.081 18.583 0.8153 0.3989 0.0701 + 239ASP HN70398 6.075 9.038 18.625 -1.6101 -0.3598 -4.5277 + 239ASP CA70399 6.238 8.986 18.512 0.2690 0.6357 0.0106 + 239ASP HA70400 6.342 9.014 18.509 0.9752 -1.6021 1.1816 + 239ASP CB70401 6.227 8.853 18.595 0.1871 0.5725 -0.7264 + 239ASP HB170402 6.241 8.760 18.536 -1.3694 -0.9195 1.0983 + 239ASP HB270403 6.125 8.853 18.639 0.5512 2.4329 0.2101 + 239ASP CG70404 6.320 8.855 18.712 0.0146 0.2541 -0.7888 + 239ASP OD170405 6.395 8.951 18.740 -0.1965 -0.6298 -0.0852 + 239ASP OD270406 6.323 8.746 18.782 -0.7793 -0.5261 -0.7614 + 239ASP C70407 6.183 8.957 18.369 0.8275 -0.1583 0.4007 + 239ASP O70408 6.223 8.867 18.302 -0.2437 0.1542 0.9153 + 240HSD N70409 6.094 9.040 18.315 0.3539 -0.3168 0.2900 + 240HSD HN70410 6.052 9.113 18.368 1.2684 0.1889 0.3250 + 240HSD CA70411 6.024 9.020 18.188 -0.4679 0.3535 0.0767 + 240HSD HA70412 5.977 8.923 18.177 -0.7543 0.5113 -0.0685 + 240HSD CB70413 5.919 9.123 18.158 -0.5359 0.8295 0.0184 + 240HSD HB170414 5.951 9.226 18.132 -1.4239 1.1185 0.0562 + 240HSD HB270415 5.862 9.145 18.250 -1.0204 -0.6144 0.0882 + 240HSD ND170416 5.728 8.964 18.112 -0.1014 0.5059 -0.2434 + 240HSD HD170417 5.723 8.921 18.202 -0.9203 -0.7964 -0.8730 + 240HSD CG70418 5.814 9.063 18.071 -0.0090 0.9175 0.3621 + 240HSD CE170419 5.645 8.934 18.007 -0.6301 -0.0860 0.4779 + 240HSD HE170420 5.568 8.857 18.012 0.5405 -1.4938 -1.7254 + 240HSD NE270421 5.664 9.012 17.907 0.1355 -0.5985 0.1373 + 240HSD CD270422 5.773 9.092 17.948 0.1561 0.0685 0.2201 + 240HSD HD270423 5.805 9.172 17.883 0.5877 -1.0351 -0.9694 + 240HSD C70424 6.125 9.030 18.072 0.3770 0.0889 -0.5882 + 240HSD O70425 6.125 8.946 17.980 -0.2792 -0.4179 -0.0696 + 241TRP N70426 6.228 9.120 18.084 -0.0562 0.1092 -0.2927 + 241TRP HN70427 6.231 9.177 18.165 -1.7071 -0.1837 0.0143 + 241TRP CA70428 6.330 9.152 17.983 -0.2727 -0.0016 -0.5065 + 241TRP HA70429 6.274 9.171 17.892 -0.7092 0.4674 -0.1466 + 241TRP CB70430 6.425 9.266 18.030 -0.3054 0.2195 -0.0899 + 241TRP HB170431 6.351 9.344 18.056 -0.7996 -0.1908 -0.2515 + 241TRP HB270432 6.482 9.298 17.939 1.3787 0.9266 1.1535 + 241TRP CG70433 6.533 9.240 18.130 0.1442 -0.3481 -0.0899 + 241TRP CD170434 6.510 9.248 18.264 0.3253 0.4398 -0.5108 + 241TRP HD170435 6.413 9.269 18.308 0.0338 -1.8713 0.0988 + 241TRP NE170436 6.624 9.197 18.332 0.2644 -0.2042 0.0768 + 241TRP HE170437 6.613 9.164 18.423 1.0121 0.8036 0.5529 + 241TRP CE270438 6.725 9.175 18.243 -0.2813 0.2626 -0.9786 + 241TRP CD270439 6.676 9.203 18.117 -0.2000 0.2155 0.2990 + 241TRP CE370440 6.755 9.175 18.003 -0.3843 1.3915 -0.0104 + 241TRP HE370441 6.704 9.185 17.908 -1.1181 -1.5896 -0.0299 + 241TRP CZ370442 6.889 9.138 18.022 0.0938 0.0771 0.4969 + 241TRP HZ370443 6.950 9.122 17.934 0.8036 1.1956 0.7625 + 241TRP CZ270444 6.855 9.150 18.268 -0.6476 0.5745 0.1929 + 241TRP HZ270445 6.904 9.129 18.362 -0.8906 -0.1108 0.1711 + 241TRP CH270446 6.935 9.126 18.153 -0.6512 0.1746 -0.1421 + 241TRP HH270447 7.036 9.093 18.174 -1.5447 -1.8328 1.4572 + 241TRP C70448 6.418 9.035 17.929 -0.1896 0.3729 -0.1792 + 241TRP O70449 6.443 9.021 17.810 -0.0908 0.9049 0.2642 + 242ILE N70450 6.461 8.942 18.016 -0.1623 -0.0924 0.3634 + 242ILE HN70451 6.429 8.946 18.111 2.0139 -1.7303 1.2384 + 242ILE CA70452 6.542 8.821 17.989 0.0624 -0.1529 -0.0942 + 242ILE HA70453 6.634 8.851 17.941 -0.1787 0.0482 -0.4311 + 242ILE CB70454 6.587 8.751 18.115 -0.0843 -0.0928 -0.4165 + 242ILE HB70455 6.504 8.723 18.184 0.4116 -0.0561 0.2041 + 242ILE CG270456 6.647 8.609 18.079 0.1992 -0.1811 0.1042 + 242ILE HG2170457 6.699 8.569 18.168 1.4729 -0.5622 -0.7847 + 242ILE HG2270458 6.726 8.611 18.001 -0.7442 -1.3539 -0.9490 + 242ILE HG2370459 6.570 8.532 18.052 1.7847 -1.1058 -2.0964 + 242ILE CG170460 6.679 8.840 18.204 -0.5324 0.4056 0.4557 + 242ILE HG1170461 6.629 8.938 18.220 -0.8312 0.2386 0.5503 + 242ILE HG1270462 6.778 8.870 18.163 -0.4711 0.1985 0.4512 + 242ILE CD70463 6.715 8.786 18.348 -0.9500 -0.2389 -0.3438 + 242ILE HD170464 6.753 8.866 18.416 -0.6271 -0.5555 -0.1551 + 242ILE HD270465 6.793 8.708 18.350 -0.0014 0.7007 0.4028 + 242ILE HD370466 6.626 8.743 18.398 -1.5595 1.2800 -0.0584 + 242ILE C70467 6.464 8.728 17.899 -0.2730 -0.3805 0.9862 + 242ILE O70468 6.520 8.661 17.812 0.2099 0.3447 0.1029 + 243PHE N70469 6.330 8.720 17.911 -0.4197 0.6391 0.0475 + 243PHE HN70470 6.287 8.780 17.978 -1.7283 -0.7694 0.5212 + 243PHE CA70471 6.250 8.619 17.839 0.5682 0.4117 0.0094 + 243PHE HA70472 6.308 8.533 17.810 1.9145 0.5849 1.9984 + 243PHE CB70473 6.130 8.570 17.926 0.2731 -0.4309 -0.5931 + 243PHE HB170474 6.072 8.494 17.869 1.3057 -1.4206 -0.3536 + 243PHE HB270475 6.065 8.658 17.948 3.0318 1.6239 -0.1246 + 243PHE CG70476 6.184 8.509 18.053 0.1771 0.5492 0.3307 + 243PHE CD170477 6.274 8.405 18.042 -0.6290 0.6443 0.3544 + 243PHE HD170478 6.301 8.360 17.948 0.5191 0.9121 0.5370 + 243PHE CE170479 6.356 8.370 18.149 0.5236 0.6227 -0.4851 + 243PHE HE170480 6.424 8.287 18.143 -0.3840 -0.1671 -0.0660 + 243PHE CZ70481 6.348 8.441 18.269 0.0128 -0.2132 0.3355 + 243PHE HZ70482 6.407 8.411 18.354 -1.6231 -1.2620 1.1421 + 243PHE CD270483 6.177 8.577 18.172 -0.1557 0.2700 0.2226 + 243PHE HD270484 6.124 8.671 18.163 -0.8826 -0.3101 -3.3478 + 243PHE CE270485 6.256 8.548 18.278 -0.2067 -0.2122 -0.4477 + 243PHE HE270486 6.261 8.603 18.370 -2.7429 0.5557 -0.6929 + 243PHE C70487 6.201 8.677 17.711 0.0286 -0.5922 0.1871 + 243PHE O70488 6.141 8.604 17.637 -0.4466 -0.2740 -0.3563 + 244TRP N70489 6.233 8.804 17.683 -0.5566 0.0758 -0.0677 + 244TRP HN70490 6.277 8.853 17.758 -1.0249 0.2172 0.1202 + 244TRP CA70491 6.231 8.868 17.551 -0.0579 -0.0291 -0.2105 + 244TRP HA70492 6.165 8.822 17.479 -3.4070 2.5916 0.8834 + 244TRP CB70493 6.176 9.009 17.569 -0.2548 0.1210 0.2159 + 244TRP HB170494 6.212 9.068 17.482 -1.7520 -1.0977 -1.2968 + 244TRP HB270495 6.211 9.061 17.661 1.3515 0.6143 -0.6264 + 244TRP CG70496 6.028 9.002 17.568 0.0185 0.2781 -0.3895 + 244TRP CD170497 5.956 8.993 17.686 -0.0714 -0.1826 0.0294 + 244TRP HD170498 5.997 8.959 17.780 -0.9322 -1.2264 0.0502 + 244TRP NE170499 5.825 8.998 17.657 0.5171 -0.0607 -0.7810 + 244TRP HE170500 5.757 8.983 17.726 1.8174 0.9825 0.8063 + 244TRP CE270501 5.798 9.010 17.525 -1.0075 -0.3323 -0.8172 + 244TRP CD270502 5.927 9.014 17.462 0.5439 -0.4250 0.3062 + 244TRP CE370503 5.930 9.020 17.322 -0.2393 0.2824 0.1514 + 244TRP HE370504 6.023 9.022 17.268 -1.0296 -1.9271 -1.4132 + 244TRP CZ370505 5.811 9.024 17.249 -0.1263 0.1536 -0.1718 + 244TRP HZ370506 5.811 9.046 17.143 -3.4202 -0.2026 -0.3724 + 244TRP CZ270507 5.680 9.010 17.454 0.1946 -0.3175 0.0699 + 244TRP HZ270508 5.584 9.002 17.503 -0.6183 2.5306 -0.8372 + 244TRP CH270509 5.690 9.023 17.312 0.4647 0.3868 -1.3346 + 244TRP HH270510 5.597 9.039 17.260 -0.9421 -0.9650 0.6457 + 244TRP C70511 6.370 8.865 17.491 0.1084 -0.1132 -0.5403 + 244TRP O70512 6.399 8.801 17.389 -0.4338 0.2359 -0.7373 + 245VAL N70513 6.466 8.935 17.550 -0.3442 0.3186 0.2446 + 245VAL HN70514 6.451 8.996 17.627 -0.4571 0.7332 -0.1016 + 245VAL CA70515 6.605 8.942 17.503 0.0449 0.4429 -0.0803 + 245VAL HA70516 6.598 8.984 17.404 1.0092 -1.8441 -1.1896 + 245VAL CB70517 6.674 9.056 17.585 0.2463 -0.1496 0.4404 + 245VAL HB70518 6.670 9.032 17.694 -0.4301 -3.1879 -0.1591 + 245VAL CG170519 6.819 9.071 17.540 0.1832 -0.2399 -0.6707 + 245VAL HG1170520 6.870 9.163 17.574 3.7493 -0.7631 -3.9873 + 245VAL HG1270521 6.830 9.086 17.430 -1.6092 1.5623 -0.6670 + 245VAL HG1370522 6.874 8.979 17.567 1.8571 0.6529 -0.9474 + 245VAL CG270523 6.607 9.202 17.559 -0.1564 -0.1604 -0.1315 + 245VAL HG2170524 6.670 9.271 17.619 2.5680 -3.0365 0.6348 + 245VAL HG2270525 6.505 9.202 17.603 0.4268 -1.3042 1.2989 + 245VAL HG2370526 6.604 9.222 17.450 -1.8512 2.4263 0.2929 + 245VAL C70527 6.681 8.804 17.489 -0.8307 -0.6695 0.1106 + 245VAL O70528 6.752 8.783 17.396 0.3785 -0.3312 -0.5963 + 246GLY N70529 6.667 8.710 17.584 -0.5330 0.6031 0.1375 + 246GLY HN70530 6.615 8.727 17.667 -1.1929 1.0572 -0.3560 + 246GLY CA70531 6.735 8.583 17.571 0.6803 0.8691 -0.3160 + 246GLY HA170532 6.696 8.521 17.650 -0.9243 0.3410 -1.4641 + 246GLY HA270533 6.841 8.602 17.565 0.9617 -0.8298 -1.7099 + 246GLY C70534 6.692 8.498 17.450 -0.2435 -0.0486 -0.0614 + 246GLY O70535 6.774 8.451 17.373 0.5371 0.7025 -0.1022 + 247PRO N70536 6.563 8.488 17.427 0.3951 -0.3312 0.0385 + 247PRO CD70537 6.453 8.487 17.528 0.8461 0.2024 0.8300 + 247PRO HD170538 6.402 8.585 17.514 -1.5982 -1.2866 -1.5168 + 247PRO HD270539 6.477 8.476 17.636 1.3736 2.2128 0.9719 + 247PRO CA70540 6.518 8.429 17.307 -0.3203 -0.7242 0.2133 + 247PRO HA70541 6.567 8.334 17.290 -0.4385 -0.5724 -1.0685 + 247PRO CB70542 6.370 8.392 17.341 -0.0902 -0.3241 1.0597 + 247PRO HB170543 6.347 8.304 17.278 -0.3687 0.8736 -0.5995 + 247PRO HB270544 6.306 8.467 17.289 1.3542 -0.9464 -1.8084 + 247PRO CG70545 6.359 8.376 17.485 -0.2354 -0.1605 -0.0052 + 247PRO HG170546 6.258 8.390 17.530 -0.1504 0.0922 0.1079 + 247PRO HG270547 6.406 8.283 17.524 0.2579 0.4389 0.8480 + 247PRO C70548 6.551 8.513 17.185 0.0792 -0.3639 -0.6974 + 247PRO O70549 6.585 8.451 17.082 -0.4918 -0.5563 -0.3005 + 248PHE N70550 6.536 8.649 17.181 -0.4289 0.7504 0.4949 + 248PHE HN70551 6.504 8.698 17.262 -1.5603 -0.8652 1.0983 + 248PHE CA70552 6.573 8.723 17.065 0.3194 -0.2923 0.3815 + 248PHE HA70553 6.525 8.676 16.980 -0.7422 0.9063 0.2815 + 248PHE CB70554 6.522 8.867 17.070 0.3134 -0.4955 -0.7789 + 248PHE HB170555 6.581 8.928 16.999 0.1913 0.2915 -0.2143 + 248PHE HB270556 6.534 8.900 17.176 -1.1592 -1.2888 -0.3380 + 248PHE CG70557 6.375 8.883 17.024 0.0591 -0.5343 0.2612 + 248PHE CD170558 6.348 8.981 16.927 0.6655 -1.3870 -0.4180 + 248PHE HD170559 6.422 9.027 16.862 -0.0340 -1.8147 -1.5538 + 248PHE CE170560 6.212 8.999 16.879 -0.4837 -0.9942 0.5686 + 248PHE HE170561 6.184 9.052 16.789 0.9580 -3.2702 -1.3186 + 248PHE CZ70562 6.109 8.944 16.956 0.4592 1.1737 0.4286 + 248PHE HZ70563 6.003 8.945 16.933 0.2597 -1.6958 0.7597 + 248PHE CD270564 6.271 8.829 17.092 -0.6570 0.1979 -0.1454 + 248PHE HD270565 6.288 8.763 17.175 1.4707 -2.5179 -2.5150 + 248PHE CE270566 6.144 8.853 17.060 -0.3463 -0.8611 -0.0547 + 248PHE HE270567 6.069 8.806 17.123 -0.6251 0.8947 0.9744 + 248PHE C70568 6.722 8.720 17.027 -0.8011 -0.3741 0.2922 + 248PHE O70569 6.760 8.702 16.913 0.0070 0.0478 -0.1884 + 249VAL N70570 6.817 8.726 17.118 0.3956 0.0374 -0.2024 + 249VAL HN70571 6.782 8.746 17.209 -1.5028 0.4002 -0.9863 + 249VAL CA70572 6.959 8.703 17.097 -0.2844 -0.2609 0.4427 + 249VAL HA70573 6.996 8.768 17.019 -0.9130 -0.5049 -0.0675 + 249VAL CB70574 7.039 8.753 17.212 -0.5573 -0.4224 0.0253 + 249VAL HB70575 7.017 8.699 17.306 0.8167 0.8914 1.1576 + 249VAL CG170576 7.192 8.737 17.195 -0.2436 -0.9706 0.0491 + 249VAL HG1170577 7.246 8.766 17.288 1.1639 1.9358 -1.5345 + 249VAL HG1270578 7.222 8.822 17.129 -1.1983 0.9471 1.9567 + 249VAL HG1370579 7.223 8.638 17.154 1.8685 -0.1323 -0.5357 + 249VAL CG270580 7.022 8.899 17.226 -0.6836 0.5585 -0.4887 + 249VAL HG2170581 7.059 8.952 17.137 0.1107 0.3078 -0.3151 + 249VAL HG2270582 7.084 8.931 17.313 -1.6062 1.0802 -0.0072 + 249VAL HG2370583 6.922 8.930 17.262 -0.8715 -0.7474 0.1806 + 249VAL C70584 6.992 8.557 17.061 -0.0487 -0.1507 -0.4795 + 249VAL O70585 7.081 8.527 16.978 0.4166 0.4347 -0.8694 + 250GLY N70586 6.929 8.455 17.123 -0.4313 0.6348 0.3257 + 250GLY HN70587 6.872 8.471 17.204 -1.1761 1.0014 -0.2489 + 250GLY CA70588 6.937 8.313 17.079 0.4735 0.1371 0.3098 + 250GLY HA170589 6.869 8.264 17.147 1.2015 1.1590 1.8310 + 250GLY HA270590 7.043 8.289 17.075 0.5685 0.6135 -0.0737 + 250GLY C70591 6.882 8.294 16.940 -0.4797 0.2386 0.0503 + 250GLY O70592 6.948 8.222 16.867 -0.5188 -0.3412 0.3368 + 251ALA N70593 6.777 8.365 16.894 -0.1699 0.0303 0.2171 + 251ALA HN70594 6.733 8.426 16.959 0.4149 2.5105 -1.5593 + 251ALA CA70595 6.722 8.372 16.757 0.3432 0.0339 -0.2729 + 251ALA HA70596 6.701 8.271 16.725 -0.0511 -0.5595 1.7241 + 251ALA CB70597 6.587 8.432 16.763 0.5991 -0.1623 0.2982 + 251ALA HB170598 6.543 8.442 16.662 1.0888 0.5500 0.1399 + 251ALA HB270599 6.577 8.523 16.826 2.0574 -0.1419 0.5412 + 251ALA HB370600 6.520 8.360 16.816 -0.2599 0.5285 0.1748 + 251ALA C70601 6.825 8.433 16.654 0.6968 -0.9293 -0.2650 + 251ALA O70602 6.852 8.381 16.549 0.1282 0.1827 0.3709 + 252LEU N70603 6.890 8.540 16.687 0.6750 0.2650 0.1132 + 252LEU HN70604 6.865 8.581 16.774 -0.1527 2.0580 -0.8868 + 252LEU CA70605 6.990 8.612 16.613 -0.5987 -0.3086 0.1028 + 252LEU HA70606 6.966 8.644 16.513 0.1616 0.8970 0.2846 + 252LEU CB70607 7.022 8.730 16.701 0.1382 0.4850 -0.1451 + 252LEU HB170608 7.040 8.698 16.806 3.1003 1.0474 -0.3904 + 252LEU HB270609 6.931 8.794 16.697 -0.9491 -0.8575 1.7438 + 252LEU CG70610 7.147 8.815 16.648 0.0745 0.0934 -0.3124 + 252LEU HG70611 7.237 8.751 16.641 1.3315 1.4826 1.8892 + 252LEU CD170612 7.125 8.873 16.510 -0.3151 -0.3985 -0.3395 + 252LEU HD1170613 7.218 8.928 16.486 -1.0303 2.1136 2.1298 + 252LEU HD1270614 7.047 8.953 16.513 1.6066 1.5450 0.1217 + 252LEU HD1370615 7.081 8.809 16.430 -0.8147 0.2959 -0.6387 + 252LEU CD270616 7.203 8.921 16.754 -0.2597 -0.5837 0.5680 + 252LEU HD2170617 7.117 8.991 16.754 0.7626 0.7181 0.0528 + 252LEU HD2270618 7.295 8.978 16.729 -0.4024 0.2042 1.7387 + 252LEU HD2370619 7.205 8.873 16.854 -3.4341 0.0964 1.0571 + 252LEU C70620 7.114 8.522 16.586 0.3727 0.2335 0.2345 + 252LEU O70621 7.176 8.527 16.478 0.1636 -0.0556 -0.0854 + 253ALA N70622 7.163 8.456 16.698 -0.6134 0.6352 0.3053 + 253ALA HN70623 7.110 8.464 16.782 -0.0932 0.5170 0.6486 + 253ALA CA70624 7.284 8.372 16.698 0.2308 0.4220 -0.3124 + 253ALA HA70625 7.357 8.440 16.657 -0.9820 1.8707 -0.1685 + 253ALA CB70626 7.313 8.334 16.843 0.0149 0.2637 0.0962 + 253ALA HB170627 7.336 8.422 16.908 -0.4174 1.6007 -1.5011 + 253ALA HB270628 7.401 8.267 16.852 0.2074 0.3958 -0.6880 + 253ALA HB370629 7.227 8.275 16.881 0.0418 1.1627 1.6545 + 253ALA C70630 7.267 8.246 16.604 -0.7097 -0.5231 -0.0543 + 253ALA O70631 7.359 8.199 16.526 0.6552 -0.6760 -0.0947 + 254ALA N70632 7.145 8.187 16.606 -0.1759 -0.1983 -0.7691 + 254ALA HN70633 7.078 8.223 16.669 0.6338 -3.1346 2.0129 + 254ALA CA70634 7.110 8.075 16.528 0.3716 0.1612 0.8453 + 254ALA HA70635 7.189 8.002 16.541 0.6003 0.4487 1.0581 + 254ALA CB70636 6.984 7.995 16.574 -0.1586 0.4200 -0.2762 + 254ALA HB170637 6.997 7.950 16.675 0.6527 -0.0009 -0.5562 + 254ALA HB270638 6.960 7.907 16.511 0.6117 -0.1871 0.2647 + 254ALA HB370639 6.897 8.064 16.576 -0.7127 -0.0730 -3.1636 + 254ALA C70640 7.104 8.104 16.378 -0.2066 -0.9454 -0.0913 + 254ALA O70641 7.147 8.034 16.288 -0.0060 -0.0846 -0.2856 + 255ALA N70642 7.044 8.221 16.342 0.1829 0.6798 -0.0111 + 255ALA HN70643 7.015 8.283 16.414 -0.1611 -1.2638 1.5872 + 255ALA CA70644 7.039 8.271 16.210 -0.6797 -0.1967 -0.2394 + 255ALA HA70645 6.998 8.191 16.151 2.1770 -1.1963 -1.0661 + 255ALA CB70646 6.962 8.405 16.208 1.1709 0.7111 0.9652 + 255ALA HB170647 7.005 8.483 16.275 1.6151 0.9964 0.3541 + 255ALA HB270648 6.859 8.381 16.243 0.6784 3.9199 2.0495 + 255ALA HB370649 6.964 8.458 16.111 1.8266 -1.9015 -0.5356 + 255ALA C70650 7.178 8.299 16.160 1.1462 -0.2852 -0.8164 + 255ALA O70651 7.213 8.253 16.054 -0.4843 0.1506 0.2132 + 256ALA N70652 7.258 8.368 16.235 -0.3731 0.2525 -0.1388 + 256ALA HN70653 7.227 8.400 16.324 1.8320 1.2027 0.3582 + 256ALA CA70654 7.394 8.393 16.197 -0.6967 0.3489 -0.0467 + 256ALA HA70655 7.386 8.432 16.097 -0.4983 -0.2385 -0.2967 + 256ALA CB70656 7.453 8.508 16.284 0.3107 0.1171 0.1109 + 256ALA HB170657 7.554 8.530 16.241 0.5836 -1.5853 -0.2213 + 256ALA HB270658 7.455 8.471 16.388 -2.9579 -0.6677 -0.0139 + 256ALA HB370659 7.387 8.596 16.291 0.5524 0.2924 0.2212 + 256ALA C70660 7.483 8.262 16.182 -0.0422 0.7613 -0.2497 + 256ALA O70661 7.545 8.240 16.080 -0.4322 -0.2598 0.8042 + 257TYR N70662 7.475 8.171 16.279 -0.0977 0.1598 0.2758 + 257TYR HN70663 7.423 8.186 16.363 0.0277 2.2263 0.0456 + 257TYR CA70664 7.537 8.039 16.270 -0.1265 -0.4510 0.2137 + 257TYR HA70665 7.642 8.047 16.242 0.2838 0.3984 1.8596 + 257TYR CB70666 7.513 7.960 16.396 -0.2564 0.3121 -0.5840 + 257TYR HB170667 7.411 7.969 16.439 0.1621 -2.2192 1.1568 + 257TYR HB270668 7.570 8.013 16.475 0.7407 -1.9283 0.2893 + 257TYR CG70669 7.552 7.814 16.400 -0.1868 0.4948 0.9616 + 257TYR CD170670 7.680 7.766 16.360 -0.5876 -1.2548 -0.2093 + 257TYR HD170671 7.750 7.840 16.325 -0.9560 1.0519 3.4066 + 257TYR CE170672 7.711 7.633 16.365 0.1407 -0.4909 0.3042 + 257TYR HE170673 7.804 7.598 16.321 0.9723 1.6098 0.2949 + 257TYR CZ70674 7.607 7.542 16.396 0.2388 0.0808 0.6042 + 257TYR OH70675 7.637 7.409 16.373 0.2197 0.3011 0.5411 + 257TYR HH70676 7.561 7.354 16.389 0.0786 0.0443 -0.8820 + 257TYR CD270677 7.449 7.722 16.430 -0.6267 0.1079 0.3417 + 257TYR HD270678 7.352 7.767 16.442 0.3502 2.4609 -0.1149 + 257TYR CE270679 7.476 7.586 16.418 -0.1826 -0.1695 -0.6086 + 257TYR HE270680 7.397 7.522 16.453 -0.2447 0.1358 -0.1908 + 257TYR C70681 7.494 7.947 16.145 0.7440 -0.0243 -0.2387 + 257TYR O70682 7.576 7.886 16.077 0.1406 0.0474 0.4155 + 258HSD N70683 7.364 7.940 16.116 0.0933 0.0744 -0.6114 + 258HSD HN70684 7.297 7.966 16.185 -1.1801 0.4545 -1.9408 + 258HSD CA70685 7.314 7.854 16.020 0.3389 0.1533 0.5990 + 258HSD HA70686 7.366 7.759 16.020 -1.0137 -0.6311 1.1702 + 258HSD CB70687 7.160 7.823 16.049 -0.0828 0.1371 -0.2162 + 258HSD HB170688 7.091 7.909 16.054 0.3692 0.4488 0.8980 + 258HSD HB270689 7.147 7.772 16.147 -1.1394 -0.4356 -0.6373 + 258HSD ND170690 7.050 7.763 15.826 0.4664 0.4063 -0.0511 + 258HSD HD170691 7.050 7.857 15.792 -0.8836 0.8802 1.1425 + 258HSD CG70692 7.096 7.724 15.952 -0.5538 0.6542 -0.6484 + 258HSD CE170693 6.983 7.656 15.770 0.7679 0.7517 -0.6257 + 258HSD HE170694 6.939 7.653 15.671 -2.0149 0.7291 0.5171 + 258HSD NE270695 6.990 7.550 15.850 -0.1853 -0.5421 0.0459 + 258HSD CD270696 7.065 7.591 15.965 -0.0751 -0.2548 0.0832 + 258HSD HD270697 7.068 7.525 16.051 -3.0924 0.2837 0.7291 + 258HSD C70698 7.337 7.899 15.879 -0.1777 -1.1577 -0.2631 + 258HSD O70699 7.360 7.822 15.788 -0.1569 -0.5242 0.5272 + 259GLN N70700 7.332 8.034 15.861 0.0524 -0.3580 -0.3387 + 259GLN HN70701 7.290 8.094 15.929 -0.2014 0.8848 -1.5518 + 259GLN CA70702 7.356 8.102 15.733 -0.4163 0.3616 -0.3094 + 259GLN HA70703 7.328 8.039 15.651 -1.8760 -0.8702 1.0569 + 259GLN CB70704 7.280 8.234 15.724 0.0612 0.0343 0.1972 + 259GLN HB170705 7.298 8.285 15.627 0.9753 1.3179 1.0182 + 259GLN HB270706 7.298 8.308 15.804 1.3819 -0.8129 0.7290 + 259GLN CG70707 7.124 8.226 15.715 0.3793 0.5952 0.4488 + 259GLN HG170708 7.076 8.318 15.673 -0.8955 -0.4766 -0.5546 + 259GLN HG270709 7.081 8.203 15.814 -1.4616 -2.2823 -0.8764 + 259GLN CD70710 7.077 8.110 15.631 -0.0171 -0.0137 -0.4090 + 259GLN OE170711 7.029 8.007 15.681 -0.3016 -0.2199 0.0951 + 259GLN NE270712 7.084 8.122 15.493 -0.0191 -0.6227 -0.4407 + 259GLN HE2170713 7.068 8.031 15.455 2.7711 -2.0688 1.5412 + 259GLN HE2270714 7.144 8.195 15.460 0.0482 0.3568 1.6987 + 259GLN C70715 7.508 8.134 15.722 -0.2308 0.1382 -0.6941 + 259GLN O70716 7.573 8.067 15.651 0.1290 -0.1266 0.3049 + 260TYR N70717 7.558 8.244 15.789 0.1255 0.3301 -0.5003 + 260TYR HN70718 7.510 8.286 15.865 -0.3697 2.0872 -1.7074 + 260TYR CA70719 7.691 8.297 15.764 0.1500 0.7715 0.1977 + 260TYR HA70720 7.707 8.302 15.657 0.1681 -1.2922 0.0735 + 260TYR CB70721 7.708 8.437 15.832 0.0695 0.5330 -0.2336 + 260TYR HB170722 7.809 8.483 15.824 0.0121 1.1102 1.9248 + 260TYR HB270723 7.691 8.430 15.941 -1.0039 -1.4894 -0.4765 + 260TYR CG70724 7.612 8.542 15.773 -0.5129 0.3175 -0.0989 + 260TYR CD170725 7.627 8.592 15.643 0.2025 0.2735 0.5097 + 260TYR HD170726 7.708 8.551 15.585 0.3826 0.6352 0.5060 + 260TYR CE170727 7.543 8.687 15.598 -0.4129 0.3462 0.0418 + 260TYR HE170728 7.553 8.730 15.499 -1.1114 1.2662 0.3564 + 260TYR CZ70729 7.440 8.738 15.672 -0.3096 -0.2679 -0.7573 + 260TYR OH70730 7.350 8.844 15.627 -0.1374 0.1792 0.6420 + 260TYR HH70731 7.352 8.843 15.532 -3.0568 0.0658 0.4928 + 260TYR CD270732 7.508 8.590 15.854 -0.0340 -0.2261 0.1955 + 260TYR HD270733 7.485 8.536 15.945 0.3433 -2.6298 -1.0658 + 260TYR CE270734 7.422 8.690 15.806 0.8312 -0.3152 0.0533 + 260TYR HE270735 7.335 8.715 15.864 0.8436 -2.3151 1.0225 + 260TYR C70736 7.808 8.210 15.802 -0.0101 -0.0028 -0.2815 + 260TYR O70737 7.921 8.238 15.768 -0.0854 0.2455 0.4874 + 261ILE N70738 7.787 8.098 15.882 0.6092 -0.8100 0.2057 + 261ILE HN70739 7.697 8.091 15.925 -0.2018 -0.3360 -1.3229 + 261ILE CA70740 7.901 8.006 15.908 -0.0607 0.4091 0.1593 + 261ILE HA70741 7.991 8.050 15.868 -0.3246 -0.0457 -0.9679 + 261ILE CB70742 7.918 7.967 16.052 -0.7046 0.9525 0.5005 + 261ILE HB70743 7.820 7.926 16.086 0.3874 -1.0389 1.4726 + 261ILE CG270744 8.014 7.852 16.070 -0.2489 0.3043 0.1918 + 261ILE HG2170745 7.960 7.757 16.052 -0.8068 -0.2745 4.1507 + 261ILE HG2270746 8.051 7.849 16.174 -0.3056 2.9427 0.3528 + 261ILE HG2370747 8.098 7.860 15.998 0.7020 -1.1642 1.0923 + 261ILE CG170748 7.965 8.084 16.132 -0.4339 0.4671 -0.5145 + 261ILE HG1170749 7.911 8.173 16.092 -1.3200 -0.4743 -1.4897 + 261ILE HG1270750 8.072 8.105 16.115 -0.3109 2.5898 2.2646 + 261ILE CD70751 7.927 8.089 16.282 -0.0082 0.6440 -0.3229 + 261ILE HD170752 7.963 8.183 16.330 1.8160 0.3576 -1.0430 + 261ILE HD270753 7.969 8.008 16.345 2.0001 0.4652 -1.8055 + 261ILE HD370754 7.816 8.093 16.291 0.0784 1.9085 0.4036 + 261ILE C70755 7.903 7.883 15.818 -0.2023 -0.4836 0.2260 + 261ILE O70756 7.995 7.861 15.743 -0.5562 0.7615 -0.7678 + 262LEU N70757 7.796 7.800 15.830 0.1638 0.0469 0.0003 + 262LEU HN70758 7.732 7.819 15.904 3.3559 -0.5033 3.1710 + 262LEU CA70759 7.792 7.676 15.758 -0.2240 0.0792 0.0503 + 262LEU HA70760 7.894 7.642 15.751 -0.3981 -0.3604 -0.3730 + 262LEU CB70761 7.684 7.582 15.822 0.7326 0.1983 -0.1041 + 262LEU HB170762 7.687 7.482 15.776 -2.3467 -1.1113 2.1498 + 262LEU HB270763 7.578 7.617 15.823 0.7489 0.2506 0.8150 + 262LEU CG70764 7.717 7.552 15.976 -0.3168 -0.7618 -0.1586 + 262LEU HG70765 7.726 7.637 16.046 0.1601 -2.1154 1.5040 + 262LEU CD170766 7.601 7.479 16.033 1.2291 -0.5790 0.3386 + 262LEU HD1170767 7.580 7.380 15.988 0.4664 0.0973 -0.8305 + 262LEU HD1270768 7.508 7.538 16.019 2.8346 2.1385 0.3872 + 262LEU HD1370769 7.610 7.471 16.144 1.1881 -0.0604 0.3810 + 262LEU CD270770 7.847 7.475 16.006 -1.1268 -0.1022 0.0291 + 262LEU HD2170771 7.867 7.378 15.955 -0.8716 -0.5343 0.9157 + 262LEU HD2270772 7.856 7.460 16.116 -0.5770 0.8602 0.1244 + 262LEU HD2370773 7.933 7.542 15.985 -0.5672 0.6436 3.9157 + 262LEU C70774 7.743 7.693 15.612 0.3196 -0.8338 0.0887 + 262LEU O70775 7.763 7.610 15.525 -0.3643 0.4816 -0.1715 + 263ARG N70776 7.672 7.801 15.575 -0.3610 -0.1136 -0.1331 + 263ARG HN70777 7.669 7.888 15.624 -0.8207 1.3269 -2.5224 + 263ARG CA70778 7.594 7.805 15.448 0.5393 -0.0405 0.3279 + 263ARG HA70779 7.542 7.899 15.451 0.8101 0.1232 -0.1132 + 263ARG CB70780 7.678 7.827 15.317 0.3911 -0.3583 -0.6800 + 263ARG HB170781 7.612 7.802 15.231 -3.3179 3.3580 0.6984 + 263ARG HB270782 7.771 7.767 15.318 0.0047 -0.9648 0.1062 + 263ARG CG70783 7.741 7.966 15.290 0.1387 0.1912 -0.5691 + 263ARG HG170784 7.658 8.031 15.255 0.7261 0.7895 -0.8555 + 263ARG HG270785 7.800 7.947 15.198 2.2755 -0.3160 0.8304 + 263ARG CD70786 7.822 8.033 15.406 -0.7274 -0.7615 -0.4092 + 263ARG HD170787 7.915 7.979 15.435 -0.9697 -1.2443 -0.5301 + 263ARG HD270788 7.769 8.067 15.498 1.6152 1.6491 0.1822 + 263ARG NE70789 7.859 8.165 15.350 0.1165 -0.4266 -0.2619 + 263ARG HE70790 7.780 8.226 15.355 -1.0696 -1.9924 1.8498 + 263ARG CZ70791 7.969 8.199 15.284 -0.4359 0.0980 -0.6703 + 263ARG NH170792 8.075 8.132 15.314 0.0607 -0.9022 0.3608 + 263ARG HH1170793 8.080 8.100 15.408 -1.7098 0.7983 1.1148 + 263ARG HH1270794 8.156 8.166 15.265 -1.4572 1.2123 -0.8420 + 263ARG NH270795 7.977 8.317 15.223 -0.8534 0.8578 0.1635 + 263ARG HH2170796 7.903 8.382 15.239 -0.7315 1.0754 -0.1541 + 263ARG HH2270797 8.064 8.364 15.207 0.4887 -1.9510 -1.4845 + 263ARG C70798 7.495 7.688 15.432 -0.3082 -0.4271 -0.2965 + 263ARG O70799 7.503 7.620 15.335 0.7520 0.1541 0.2154 + 264ALA N70800 7.400 7.663 15.525 0.0750 0.4663 0.0672 + 264ALA HN70801 7.395 7.728 15.600 -0.6594 1.7980 -1.0740 + 264ALA CA70802 7.324 7.547 15.539 0.9293 -0.3571 0.3059 + 264ALA HA70803 7.362 7.468 15.476 -0.9858 -0.4328 -0.8481 + 264ALA CB70804 7.318 7.506 15.688 -0.1116 -0.3272 -0.3855 + 264ALA HB170805 7.255 7.415 15.700 -0.3009 0.0982 2.4641 + 264ALA HB270806 7.290 7.595 15.747 0.9758 -0.4144 0.2861 + 264ALA HB370807 7.421 7.484 15.724 -0.2023 -0.5651 -0.2700 + 264ALA C70808 7.183 7.568 15.494 0.0931 -0.1431 -0.1442 + 264ALA O70809 7.099 7.475 15.513 -0.4959 -0.1804 -0.2889 + 265GLY N70810 7.150 7.682 15.439 -0.9850 -0.1548 -0.1243 + 265GLY HN70811 7.217 7.755 15.430 0.4839 -1.2272 1.4393 + 265GLY CA70812 7.016 7.721 15.384 -0.1966 0.0687 -0.6012 + 265GLY HA170813 7.024 7.820 15.341 -0.7494 -0.4348 -1.9211 + 265GLY HA270814 6.954 7.738 15.471 1.4765 -1.6330 1.0321 + 265GLY C70815 6.942 7.625 15.290 0.1140 -0.0799 -0.4392 + 265GLY O70816 6.822 7.606 15.313 -0.4056 -0.1124 -0.4808 + 266ALA N70817 7.007 7.568 15.187 -0.4636 0.0081 -0.1855 + 266ALA HN70818 7.102 7.590 15.169 -1.1309 0.7958 -3.2249 + 266ALA CA70819 6.941 7.476 15.099 -0.4713 0.4572 0.1777 + 266ALA HA70820 6.834 7.490 15.094 -0.7384 -1.8907 -3.2952 + 266ALA CB70821 6.991 7.501 14.956 -0.0200 -0.0312 0.4536 + 266ALA HB170822 6.953 7.429 14.881 -0.0832 -1.0529 1.4354 + 266ALA HB270823 7.101 7.499 14.941 -0.2178 -0.7324 -1.0790 + 266ALA HB370824 6.958 7.601 14.920 0.7118 0.4707 1.1381 + 266ALA C70825 6.953 7.325 15.132 -0.3857 -0.6083 -0.3195 + 266ALA O70826 6.909 7.237 15.054 -0.4617 -0.0394 -0.8445 + 267ILE N70827 6.993 7.300 15.259 0.3624 0.0206 -0.7123 + 267ILE HN70828 7.012 7.371 15.326 0.9919 -2.3510 1.7981 + 267ILE CA70829 7.008 7.156 15.300 -0.8181 -0.8344 0.2978 + 267ILE HA70830 7.037 7.104 15.210 -0.9060 -0.0119 -0.2206 + 267ILE CB70831 7.114 7.130 15.411 0.2070 0.1073 0.4031 + 267ILE HB70832 7.076 7.176 15.505 -3.3018 0.5015 -1.0410 + 267ILE CG270833 7.130 6.976 15.434 0.0850 -0.4292 -0.3464 + 267ILE HG2170834 7.223 6.947 15.488 -0.1535 -2.6930 -1.0513 + 267ILE HG2270835 7.145 6.916 15.342 -0.3042 -1.1298 0.0367 + 267ILE HG2370836 7.044 6.932 15.489 -0.9210 0.9829 -0.7392 + 267ILE CG170837 7.257 7.181 15.368 -0.1863 -0.2196 -0.1646 + 267ILE HG1170838 7.322 7.160 15.455 -1.4074 0.7121 1.0211 + 267ILE HG1270839 7.246 7.289 15.345 1.5831 0.0461 0.1624 + 267ILE CD70840 7.322 7.116 15.243 -0.0056 -0.5563 0.0277 + 267ILE HD170841 7.341 7.007 15.253 -2.4670 -0.9315 1.3267 + 267ILE HD270842 7.425 7.156 15.231 0.0333 -0.7709 -0.3838 + 267ILE HD370843 7.263 7.129 15.149 -3.7036 -1.2245 2.0609 + 267ILE C70844 6.877 7.096 15.341 -1.1581 0.1992 -0.0584 + 267ILE O70845 6.810 7.166 15.416 -0.4082 0.4128 -0.2224 + 268LYS N70846 6.838 6.983 15.285 0.0202 0.6957 0.1395 + 268LYS HN70847 6.891 6.934 15.216 1.0069 -0.5801 1.7001 + 268LYS CA70848 6.712 6.904 15.314 0.6841 -0.6766 0.1209 + 268LYS HA70849 6.653 6.973 15.372 1.3989 0.2526 -0.2237 + 268LYS CB70850 6.635 6.874 15.180 1.4286 0.1895 -0.3535 + 268LYS HB170851 6.703 6.829 15.105 0.6959 0.9370 -1.4947 + 268LYS HB270852 6.595 6.964 15.129 -2.2761 -0.6441 0.8104 + 268LYS CG70853 6.516 6.771 15.189 -0.1238 0.3317 -0.3260 + 268LYS HG170854 6.546 6.672 15.230 2.2975 0.6451 -1.1617 + 268LYS HG270855 6.495 6.753 15.082 0.7394 -1.6291 -0.2099 + 268LYS CD70856 6.398 6.819 15.268 -0.4470 0.1951 0.0362 + 268LYS HD170857 6.363 6.918 15.232 -0.2410 0.4740 0.5902 + 268LYS HD270858 6.440 6.839 15.369 -1.1536 -1.9309 0.8098 + 268LYS CE70859 6.278 6.724 15.279 0.7167 -0.9527 -0.6388 + 268LYS HE170860 6.312 6.635 15.335 2.1313 -0.5582 -0.8128 + 268LYS HE270861 6.231 6.693 15.183 -2.4524 -0.9050 0.7701 + 268LYS NZ70862 6.169 6.789 15.354 -0.0255 0.3314 -0.5542 + 268LYS HZ170863 6.134 6.862 15.289 2.4108 1.0235 -1.2111 + 268LYS HZ270864 6.209 6.829 15.441 2.6379 -3.3236 0.1366 + 268LYS HZ370865 6.099 6.718 15.382 1.1069 -0.0786 1.4362 + 268LYS C70866 6.737 6.775 15.392 0.0462 -0.0513 0.4290 + 268LYS O70867 6.831 6.699 15.367 -0.0454 -0.3309 0.0992 + 269ALA N70868 6.653 6.741 15.492 0.1844 0.3923 -0.2378 + 269ALA HN70869 6.586 6.803 15.533 -0.7961 -0.5863 -0.3150 + 269ALA CA70870 6.671 6.606 15.554 0.1798 0.4455 -1.2488 + 269ALA HA70871 6.775 6.583 15.570 -0.1072 0.7633 1.5514 + 269ALA CB70872 6.601 6.612 15.694 0.3958 -0.2100 0.3825 + 269ALA HB170873 6.490 6.614 15.687 0.3718 3.4366 0.0675 + 269ALA HB270874 6.631 6.705 15.746 -0.5471 -0.5602 1.5820 + 269ALA HB370875 6.631 6.521 15.750 -2.4993 -0.6785 1.3260 + 269ALA C70876 6.597 6.493 15.494 -0.4575 0.4151 0.9510 + 269ALA O70877 6.486 6.501 15.444 0.2144 -0.1916 0.5106 + 270LEU N70878 6.654 6.368 15.508 -0.3244 -0.0375 0.3239 + 270LEU HN70879 6.740 6.363 15.557 -0.1060 -1.1433 -0.1547 + 270LEU CA70880 6.595 6.238 15.476 -0.1399 0.1156 0.2129 + 270LEU HA70881 6.522 6.266 15.401 0.3012 1.7868 0.3766 + 270LEU CB70882 6.711 6.140 15.432 -0.6779 -0.3312 0.0866 + 270LEU HB170883 6.667 6.045 15.394 -1.8136 0.7439 -1.4263 + 270LEU HB270884 6.771 6.111 15.521 -1.1012 -0.8684 0.1990 + 270LEU CG70885 6.813 6.197 15.331 0.8068 0.2924 -0.3037 + 270LEU HG70886 6.856 6.288 15.378 -0.7227 0.6140 0.5258 + 270LEU CD170887 6.929 6.105 15.309 -0.4071 -0.3366 0.5586 + 270LEU HD1170888 7.023 6.145 15.264 0.6532 0.6970 3.4784 + 270LEU HD1270889 6.901 6.006 15.268 -1.0667 -0.9953 2.4911 + 270LEU HD1370890 6.972 6.071 15.405 -1.8818 -3.7483 0.1434 + 270LEU CD270891 6.749 6.240 15.198 -0.1542 -0.1133 0.6879 + 270LEU HD2170892 6.700 6.160 15.139 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11.024 15.875 -0.2082 3.3387 -1.2227 +33940POPC C23 20 7.314 10.432 15.529 0.8887 -0.4413 0.2858 +33940POPC H3R 21 7.405 10.420 15.467 0.4785 0.8523 -0.5950 +33940POPC H3S 22 7.239 10.355 15.500 -0.9139 0.3069 2.5633 +33940POPC C24 23 7.339 10.421 15.680 0.1147 -0.2749 0.1724 +33940POPC H4R 24 7.255 10.447 15.748 2.3523 -0.2081 3.0762 +33940POPC H4S 25 7.415 10.495 15.713 -0.4053 0.5028 -0.3393 +33940POPC C25 26 7.386 10.277 15.703 0.3611 -1.1049 -0.2420 +33940POPC H5R 27 7.459 10.250 15.624 0.3171 -0.9403 -0.3397 +33940POPC H5S 28 7.303 10.203 15.697 -0.1843 -0.8900 2.8189 +33940POPC C26 29 7.456 10.251 15.833 -0.8182 -0.0622 -0.0483 +33940POPC H6R 30 7.544 10.320 15.841 -0.6857 -0.3151 0.8256 +33940POPC H6S 31 7.494 10.148 15.814 -0.2976 0.2346 -0.6425 +33940POPC C27 32 7.368 10.273 15.959 0.2095 0.3126 0.1518 +33940POPC H7R 33 7.296 10.189 15.970 1.2220 -0.8798 -1.7446 +33940POPC H7S 34 7.318 10.372 15.959 -1.3004 -0.4125 1.0008 +33940POPC C28 35 7.466 10.280 16.075 -0.0586 0.4165 0.0495 +33940POPC H8R 36 7.527 10.374 16.072 -0.4627 0.6703 -0.4618 +33940POPC H8S 37 7.531 10.191 16.084 0.6518 0.9802 0.6850 +33940POPC C29 38 7.395 10.272 16.203 1.0125 0.4629 -0.2996 +33940POPC H91 39 7.313 10.198 16.204 1.6605 -0.2800 -0.7850 +33940POPC C210 40 7.407 10.350 16.317 0.2058 0.6238 0.0127 +33940POPC H101 41 7.334 10.335 16.398 0.3236 -2.8702 -0.3800 +33940POPC C211 42 7.502 10.466 16.339 -0.2683 -0.0232 0.4885 +33940POPC H11R 43 7.559 10.495 16.248 -0.8017 2.2261 0.8253 +33940POPC H11S 44 7.570 10.440 16.423 1.3278 1.8671 -0.1635 +33940POPC C212 45 7.428 10.601 16.368 -0.7806 -0.1718 0.0249 +33940POPC H12R 46 7.373 10.646 16.283 -0.4658 4.8446 2.1392 +33940POPC H12S 47 7.503 10.681 16.388 -1.6397 0.5582 0.3816 +33940POPC C213 48 7.344 10.598 16.494 0.7532 -0.2474 0.0292 +33940POPC H13R 49 7.410 10.564 16.576 3.1356 -1.9569 -2.4058 +33940POPC H13S 50 7.262 10.523 16.479 0.2905 0.5160 -1.5231 +33940POPC C214 51 7.286 10.736 16.533 0.1377 -0.3265 0.0645 +33940POPC H14R 52 7.304 10.805 16.448 0.7987 -1.4143 -0.7005 +33940POPC H14S 53 7.361 10.765 16.609 0.6277 0.3316 -0.6578 +33940POPC C215 54 7.135 10.727 16.589 -0.1744 -0.3080 0.4121 +33940POPC H15R 55 7.137 10.796 16.677 -0.3355 1.8649 -1.1934 +33940POPC H15S 56 7.108 10.627 16.629 0.3855 -0.5999 0.0645 +33940POPC C216 57 7.032 10.767 16.486 0.0395 0.0696 0.0118 +33940POPC H16R 58 7.039 10.710 16.391 -0.6174 -1.1366 0.6624 +33940POPC H16S 59 7.051 10.873 16.458 -0.2662 0.0029 -0.4657 +33940POPC C217 60 6.893 10.743 16.536 -0.0139 -0.8360 0.5544 +33940POPC H17R 61 6.878 10.774 16.642 3.2731 -0.6234 1.0580 +33940POPC H17S 62 6.883 10.633 16.545 -2.1149 -0.8147 -0.7118 +33940POPC C218 63 6.774 10.795 16.449 -0.3697 0.0669 0.0114 +33940POPC H18R 64 6.779 10.758 16.344 -1.4560 1.6188 -0.6184 +33940POPC H18S 65 6.777 10.906 16.440 -0.2350 0.1879 1.3680 +33940POPC H18T 66 6.687 10.770 16.513 -0.2687 -0.5590 -0.0912 +33940POPC C33 67 7.393 11.148 15.972 -0.5222 0.2282 0.2670 +33940POPC H3X 68 7.346 11.239 15.929 -1.1849 0.1183 0.7471 +33940POPC H3Y 69 7.503 11.160 15.960 -0.3882 1.1983 2.1965 +33940POPC C34 70 7.358 11.119 16.117 0.2496 0.5311 0.4029 +33940POPC H4X 71 7.387 11.203 16.183 1.0805 0.4700 0.1253 +33940POPC H4Y 72 7.412 11.030 16.157 0.0309 -0.0306 -0.5249 +33940POPC C35 73 7.206 11.090 16.137 0.4931 0.8048 0.4021 +33940POPC H5X 74 7.189 10.991 16.090 -0.9901 1.5437 -0.7046 +33940POPC H5Y 75 7.138 11.152 16.076 -0.7479 -1.6236 -0.8211 +33940POPC C36 76 7.166 11.076 16.282 -0.1943 0.1009 0.0828 +33940POPC H6X 77 7.228 10.993 16.324 1.3176 0.0030 -2.1534 +33940POPC H6Y 78 7.058 11.051 16.284 -0.6245 1.8594 -0.0453 +33940POPC C37 79 7.174 11.206 16.363 0.2839 -0.2304 -0.0479 +33940POPC H7X 80 7.105 11.282 16.320 0.2544 -0.0368 0.3331 +33940POPC H7Y 81 7.278 11.243 16.378 0.6282 -1.2060 0.0666 +33940POPC C38 82 7.123 11.189 16.504 0.0646 -0.3034 0.2815 +33940POPC H8X 83 7.026 11.135 16.510 -1.1200 1.8006 1.0874 +33940POPC H8Y 84 7.107 11.292 16.542 -1.6518 -0.0951 -0.8898 +33940POPC C39 85 7.220 11.127 16.596 0.2995 0.0544 -0.3896 +33940POPC H9X 86 7.321 11.171 16.600 0.0921 0.6240 -1.2334 +33940POPC H9Y 87 7.248 11.028 16.554 -1.5529 -0.7481 0.1490 +33940POPC C310 88 7.154 11.104 16.728 -0.1840 -0.6092 -0.8531 +33940POPC H10X 89 7.209 11.047 16.806 -0.3826 -1.9239 -1.6435 +33940POPC H10Y 90 7.057 11.050 16.720 -0.8563 0.5498 -0.7647 +33940POPC C311 91 7.100 11.238 16.792 0.1944 0.3078 -0.1550 +33940POPC H11X 92 7.024 11.285 16.727 -0.8213 0.2454 0.9461 +33940POPC H11Y 93 7.186 11.307 16.803 -0.1469 0.6441 0.5011 +33940POPC C312 94 7.043 11.205 16.927 -0.5111 -0.3255 -0.3567 +33940POPC H12X 95 7.126 11.161 16.988 -0.6559 -0.2497 -0.1000 +33940POPC H12Y 96 6.966 11.125 16.923 -2.3942 1.4021 -0.2701 +33940POPC C313 97 6.970 11.324 17.006 -0.1741 -0.9946 0.4114 +33940POPC H13X 98 7.045 11.396 17.042 -0.8409 -0.5556 0.9429 +33940POPC H13Y 99 6.921 11.265 17.086 -0.0227 -0.7384 0.6922 +33940POPC C314 100 6.867 11.396 16.918 -0.1101 0.3010 0.1443 +33940POPC H14X 101 6.815 11.316 16.862 1.2230 -0.0064 -0.6965 +33940POPC H14Y 102 6.911 11.456 16.836 -0.0108 -0.7459 -0.5937 +33940POPC C315 103 6.769 11.483 16.993 0.5631 -0.5776 -0.2003 +33940POPC H15X 104 6.690 11.427 17.048 1.8439 -2.1730 0.1024 +33940POPC H15Y 105 6.706 11.537 16.920 0.3680 0.5510 0.7764 +33940POPC C316 106 6.830 11.583 17.091 -0.0502 -0.3532 -0.0611 +33940POPC H16X 107 6.747 11.625 17.152 2.0597 0.9058 2.1209 +33940POPC H16Y 108 6.878 11.665 17.034 0.4896 0.1672 1.1051 +33940POPC H16Z 109 6.910 11.537 17.154 2.5531 3.1492 -0.5249 +33941POPC N 110 10.244 8.073 14.681 -0.4801 0.0114 0.2684 +33941POPC C12 111 10.337 8.101 14.799 0.1734 -0.3489 0.2738 +33941POPC H12A 112 10.281 8.096 14.891 0.6490 -1.5237 0.5180 +33941POPC H12B 113 10.375 8.203 14.796 -0.3189 -0.1662 -2.4347 +33941POPC C13 114 10.170 7.943 14.692 -0.0931 -0.6486 -0.8820 +33941POPC H13A 115 10.246 7.867 14.690 -0.0327 -0.5839 -1.0186 +33941POPC H13B 116 10.115 7.927 14.784 1.6925 2.7598 1.0121 +33941POPC H13C 117 10.107 7.925 14.606 -1.0853 -2.4435 0.1513 +33941POPC C14 118 10.148 8.185 14.657 0.1566 -0.1520 -0.0821 +33941POPC H14A 119 10.065 8.178 14.726 0.0433 1.9681 0.0620 +33941POPC H14B 120 10.196 8.281 14.662 1.1701 -0.6853 3.5601 +33941POPC H14C 121 10.103 8.181 14.559 -0.5010 0.4097 0.1897 +33941POPC C15 122 10.338 8.066 14.563 -0.0970 0.5411 0.3565 +33941POPC H15A 123 10.397 8.153 14.542 -0.3559 0.8087 0.7325 +33941POPC H15B 124 10.285 8.050 14.470 -1.1801 -0.1058 1.0532 +33941POPC H15C 125 10.396 7.975 14.573 1.4029 1.4002 -0.3930 +33941POPC C11 126 10.465 8.007 14.829 0.0443 -0.1988 0.4409 +33941POPC H11A 127 10.503 8.031 14.930 -0.2001 -2.1905 1.0364 +33941POPC H11B 128 10.548 8.047 14.765 0.7459 -2.4085 -0.1032 +33941POPC P 129 10.413 7.750 14.899 -0.4266 0.3175 -0.0939 +33941POPC O13 130 10.536 7.676 14.940 -0.2881 0.4267 0.3593 +33941POPC O14 131 10.310 7.666 14.830 0.0284 -0.3625 -0.0006 +33941POPC O12 132 10.447 7.867 14.798 -0.2646 -0.2214 0.1082 +33941POPC O11 133 10.347 7.824 15.020 -0.3687 -0.5286 -0.2906 +33941POPC C1 134 10.381 7.786 15.158 0.0522 0.1795 -0.0777 +33941POPC HA 135 10.478 7.840 15.166 -0.4324 1.2107 -0.9596 +33941POPC HB 136 10.397 7.678 15.179 -2.8078 0.1434 2.5205 +33941POPC C2 137 10.277 7.845 15.258 0.6466 0.5035 0.6199 +33941POPC HS 138 10.243 7.943 15.216 -1.7075 -0.7822 -0.6885 +33941POPC O21 139 10.350 7.865 15.384 -0.3199 0.2393 0.7869 +33941POPC C21 140 10.278 7.931 15.474 -0.1191 -0.1936 -0.2919 +33941POPC O22 141 10.185 8.010 15.452 -0.2846 0.2988 0.3506 +33941POPC C22 142 10.329 7.910 15.612 -0.1451 0.3139 -0.5316 +33941POPC H2R 143 10.264 7.955 15.690 0.9753 1.2437 -0.0926 +33941POPC H2S 144 10.428 7.955 15.633 0.2907 -0.8652 0.0119 +33941POPC C3 145 10.155 7.757 15.254 0.4120 -0.8120 0.5774 +33941POPC HX 146 10.116 7.747 15.150 2.0887 1.5466 -0.3540 +33941POPC HY 147 10.064 7.804 15.296 -0.1113 -0.9581 -0.3639 +33941POPC O31 148 10.176 7.625 15.311 0.1286 0.1539 0.2643 +33941POPC C31 149 10.123 7.601 15.431 -0.0845 0.1467 0.2105 +33941POPC O32 150 10.066 7.678 15.507 0.3982 0.1196 -0.1607 +33941POPC C32 151 10.158 7.457 15.466 0.0092 0.2842 -0.1933 +33941POPC H2X 152 10.261 7.428 15.437 0.1274 0.3978 0.1020 +33941POPC H2Y 153 10.086 7.400 15.404 -0.1223 -0.8869 0.9762 +33941POPC C23 154 10.342 7.765 15.649 -0.0036 0.2432 -0.2695 +33941POPC H3R 155 10.411 7.713 15.580 1.1027 0.7826 0.4053 +33941POPC H3S 156 10.247 7.709 15.634 0.5912 -0.7925 -0.2769 +33941POPC C24 157 10.399 7.732 15.795 0.7907 0.0898 0.2066 +33941POPC H4R 158 10.478 7.803 15.825 0.0972 0.7309 0.5679 +33941POPC H4S 159 10.450 7.633 15.793 -0.1153 -0.3751 -0.5578 +33941POPC C25 160 10.292 7.746 15.901 1.3047 0.1286 0.3941 +33941POPC H5R 161 10.206 7.683 15.869 2.3484 -1.0547 -0.1724 +33941POPC H5S 162 10.262 7.853 15.897 2.2126 0.3889 0.2223 +33941POPC C26 163 10.326 7.711 16.047 0.0955 0.2282 -0.1124 +33941POPC H6R 164 10.404 7.779 16.088 0.3870 0.7029 -1.3950 +33941POPC H6S 165 10.362 7.607 16.029 2.6754 1.0342 0.0727 +33941POPC C27 166 10.212 7.713 16.146 0.1879 0.1263 -0.6856 +33941POPC H7R 167 10.117 7.671 16.104 0.5932 -3.7726 1.7383 +33941POPC H7S 168 10.198 7.818 16.177 1.7440 0.4290 -0.9565 +33941POPC C28 169 10.225 7.638 16.277 0.1840 0.1066 0.2920 +33941POPC H8R 170 10.265 7.537 16.257 -0.9929 -0.5158 0.9872 +33941POPC H8S 171 10.126 7.633 16.326 1.0075 -1.1539 1.9334 +33941POPC C29 172 10.323 7.710 16.367 0.3588 0.4075 0.0409 +33941POPC H91 173 10.425 7.717 16.325 0.2264 1.3455 -0.1455 +33941POPC C210 174 10.308 7.764 16.484 -0.0144 -0.5735 -0.2553 +33941POPC H101 175 10.392 7.817 16.530 -0.2607 -0.7149 0.3729 +33941POPC C211 176 10.185 7.770 16.568 -0.0022 0.3541 -0.4357 +33941POPC H11R 177 10.100 7.712 16.526 1.2258 -0.7448 -1.4888 +33941POPC H11S 178 10.139 7.871 16.567 -1.9222 -0.4799 -0.2651 +33941POPC C212 179 10.214 7.740 16.717 0.3470 0.4736 0.7568 +33941POPC H12R 180 10.127 7.777 16.775 -1.9682 -0.2792 -1.9627 +33941POPC H12S 181 10.286 7.811 16.762 1.6472 -0.7484 0.6678 +33941POPC C213 182 10.254 7.596 16.751 -0.7189 -0.3750 0.7376 +33941POPC H13R 183 10.298 7.588 16.853 -0.8567 3.7810 1.2707 +33941POPC H13S 184 10.336 7.562 16.684 0.2791 0.5914 1.4327 +33941POPC C214 185 10.133 7.495 16.744 -0.0483 -0.5519 -0.2580 +33941POPC H14R 186 10.101 7.502 16.638 -2.3833 1.0932 0.4886 +33941POPC H14S 187 10.057 7.524 16.819 -1.2311 2.4425 -2.4650 +33941POPC C215 188 10.178 7.353 16.784 0.4597 -0.1368 0.2168 +33941POPC H15R 189 10.090 7.289 16.808 0.0879 0.3386 0.1418 +33941POPC H15S 190 10.240 7.366 16.875 1.0515 -1.9362 0.0947 +33941POPC C216 191 10.257 7.284 16.666 0.2030 0.2942 0.4517 +33941POPC H16R 192 10.355 7.327 16.634 0.6262 -1.2011 -0.3675 +33941POPC H16S 193 10.202 7.310 16.574 0.2102 -0.4205 0.2424 +33941POPC C217 194 10.253 7.132 16.671 0.4925 -0.0012 0.4929 +33941POPC H17R 195 10.307 7.091 16.583 -0.1112 -2.1686 1.0537 +33941POPC H17S 196 10.148 7.096 16.662 -0.2201 2.3166 -1.3540 +33941POPC C218 197 10.300 7.064 16.790 0.0270 0.1689 0.4307 +33941POPC H18R 198 10.244 7.092 16.882 -1.9252 -0.6726 -0.4625 +33941POPC H18S 199 10.397 7.110 16.821 -0.0178 -0.5849 1.7539 +33941POPC H18T 200 10.301 6.954 16.778 -1.6023 0.2422 -0.6904 +33941POPC C33 201 10.146 7.418 15.614 -0.1932 -0.0670 -0.2352 +33941POPC H3X 202 10.215 7.483 15.672 -0.5937 -1.1024 1.4861 +33941POPC H3Y 203 10.185 7.316 15.630 -1.1092 -0.3458 0.3162 +33941POPC C34 204 10.003 7.421 15.671 0.6840 -0.2074 0.4005 +33941POPC H4X 205 9.942 7.335 15.636 -1.0082 1.5141 -1.0749 +33941POPC H4Y 206 9.958 7.516 15.637 1.7386 0.1822 0.0597 +33941POPC C35 207 9.984 7.417 15.823 -0.3052 -0.4276 0.9331 +33941POPC H5X 208 9.876 7.424 15.846 -0.0055 0.5001 2.1546 +33941POPC H5Y 209 10.047 7.498 15.865 1.4371 -1.6265 0.7563 +33941POPC C36 210 10.021 7.277 15.879 0.0214 -0.1527 -0.4422 +33941POPC H6X 211 10.102 7.225 15.823 1.3974 0.8877 0.4988 +33941POPC H6Y 212 9.934 7.214 15.853 0.2517 -1.1726 1.1686 +33941POPC C37 213 10.058 7.283 16.031 0.5974 -0.1493 -0.2954 +33941POPC H7X 214 10.133 7.363 16.048 1.2000 -1.0349 1.5768 +33941POPC H7Y 215 10.100 7.185 16.061 -0.5926 -0.5293 0.1919 +33941POPC C38 216 9.934 7.309 16.115 0.3371 -0.2382 0.0607 +33941POPC H8X 217 9.869 7.221 16.098 -0.7480 0.6180 -0.3387 +33941POPC H8Y 218 9.871 7.390 16.073 -3.9382 -2.5134 1.4693 +33941POPC C39 219 9.959 7.323 16.265 -0.2265 0.2383 0.4999 +33941POPC H9X 220 10.027 7.408 16.289 -1.8828 1.4230 1.2645 +33941POPC H9Y 221 10.002 7.231 16.309 -0.6258 0.6967 1.9117 +33941POPC C310 222 9.824 7.350 16.337 0.1661 -0.8839 -0.6889 +33941POPC H10X 223 9.772 7.254 16.355 0.1270 -0.6598 0.4883 +33941POPC H10Y 224 9.759 7.417 16.276 -0.9792 -0.8426 0.5349 +33941POPC C311 225 9.849 7.425 16.468 0.2675 -0.7208 0.5419 +33941POPC H11X 226 9.946 7.479 16.469 -0.4562 0.6083 0.7410 +33941POPC H11Y 227 9.857 7.360 16.558 0.3670 -1.7817 -0.2088 +33941POPC C312 228 9.735 7.529 16.499 0.4438 0.2169 0.3570 +33941POPC H12X 229 9.644 7.472 16.526 0.5784 0.1217 0.6176 +33941POPC H12Y 230 9.713 7.599 16.415 4.0836 -1.7227 -2.5642 +33941POPC C313 231 9.769 7.609 16.622 0.1187 0.3190 -0.0778 +33941POPC H13X 232 9.867 7.660 16.611 1.2937 -1.3838 1.8864 +33941POPC H13Y 233 9.791 7.543 16.709 1.3651 -0.4749 -0.9734 +33941POPC C314 234 9.667 7.716 16.656 0.0183 0.1352 -0.9230 +33941POPC H14X 235 9.609 7.759 16.572 1.0712 -0.1358 -1.8056 +33941POPC H14Y 236 9.721 7.796 16.712 2.1979 -1.5254 -0.5211 +33941POPC C315 237 9.562 7.659 16.762 0.8553 0.3018 0.1209 +33941POPC H15X 238 9.632 7.630 16.843 1.3855 -0.0871 -0.4649 +33941POPC H15Y 239 9.505 7.570 16.727 -0.4110 1.6843 -1.5709 +33941POPC C316 240 9.473 7.765 16.825 -0.4888 -0.3002 0.7483 +33941POPC H16X 241 9.402 7.796 16.746 -0.3321 -0.9881 0.3319 +33941POPC H16Y 242 9.529 7.860 16.842 -0.3500 -0.1892 -0.2816 +33941POPC H16Z 243 9.424 7.719 16.913 2.0731 -2.4882 1.1534 +33942POPC N 244 11.104 6.236 14.544 0.1107 0.3118 0.5921 +33942POPC C12 245 11.065 6.197 14.687 1.2357 0.2036 -0.1017 +33942POPC H12A 246 11.108 6.101 14.709 -2.9759 -1.8030 0.3561 +33942POPC H12B 247 10.957 6.190 14.689 1.2720 -0.1660 1.5750 +33942POPC C13 248 11.251 6.270 14.543 -0.2195 0.6063 0.3922 +33942POPC H13A 249 11.276 6.340 14.622 -0.4630 -0.9756 1.9367 +33942POPC H13B 250 11.310 6.184 14.570 1.0056 1.4261 0.4105 +33942POPC H13C 251 11.284 6.309 14.448 -0.0150 0.1848 0.2869 +33942POPC C14 252 11.074 6.126 14.450 0.4797 0.5517 -0.5326 +33942POPC H14A 253 11.127 6.037 14.479 -0.1411 -0.9505 -3.5167 +33942POPC H14B 254 10.967 6.109 14.439 0.2070 1.0312 1.0939 +33942POPC H14C 255 11.106 6.156 14.351 1.4421 0.7394 -0.1691 +33942POPC C15 256 11.021 6.355 14.503 0.4195 -0.7940 -0.2693 +33942POPC H15A 257 11.048 6.395 14.406 -2.2662 1.2288 -0.2812 +33942POPC H15B 258 11.024 6.426 14.584 -0.5785 -1.4252 0.3488 +33942POPC H15C 259 10.914 6.337 14.502 -0.3558 2.1542 4.1313 +33942POPC C11 260 11.106 6.300 14.805 0.2488 0.1730 -0.6582 +33942POPC H11A 261 11.214 6.286 14.828 0.3757 0.7897 -0.8654 +33942POPC H11B 262 11.058 6.259 14.896 2.2446 -0.1396 0.3137 +33942POPC P 263 11.172 6.550 14.778 -0.0435 -0.0832 -0.3849 +33942POPC O13 264 11.100 6.660 14.714 -0.3103 0.1801 0.1767 +33942POPC O14 265 11.302 6.501 14.729 -0.6454 -0.4252 0.4919 +33942POPC O12 266 11.060 6.434 14.791 0.4405 -0.0796 0.7958 +33942POPC O11 267 11.186 6.591 14.930 -0.2388 -0.3662 0.0811 +33942POPC C1 268 11.084 6.572 15.019 0.5810 -0.6289 0.0646 +33942POPC HA 269 11.099 6.476 15.074 -0.9742 -0.0057 1.6939 +33942POPC HB 270 10.984 6.579 14.971 0.5436 0.0765 0.2354 +33942POPC C2 271 11.082 6.685 15.125 0.4164 0.4287 0.6398 +33942POPC HS 272 11.081 6.772 15.056 -0.7750 -0.3461 -0.3502 +33942POPC O21 273 11.195 6.668 15.208 0.0644 -0.1562 0.7941 +33942POPC C21 274 11.256 6.777 15.245 -0.3499 -0.1142 0.1741 +33942POPC O22 275 11.222 6.889 15.208 -0.2045 -0.3756 0.1907 +33942POPC C22 276 11.369 6.748 15.344 -0.0969 0.1871 0.0294 +33942POPC H2R 277 11.462 6.742 15.284 -0.7160 2.5111 -1.2941 +33942POPC H2S 278 11.356 6.651 15.397 0.4892 -0.4611 -0.9828 +33942POPC C3 279 10.951 6.686 15.210 -0.3433 -0.2145 -0.3366 +33942POPC HX 280 10.867 6.696 15.138 -1.4141 -0.5555 0.8421 +33942POPC HY 281 10.947 6.773 15.279 0.3997 -0.5013 0.0868 +33942POPC O31 282 10.941 6.563 15.282 -0.5045 0.0190 0.2911 +33942POPC C31 283 10.846 6.556 15.369 1.6654 0.2863 0.1959 +33942POPC O32 284 10.742 6.621 15.359 -0.2823 -0.1348 0.7408 +33942POPC C32 285 10.881 6.454 15.474 0.1143 -0.4186 -0.4831 +33942POPC H2X 286 10.965 6.387 15.447 0.7168 -1.6967 3.8219 +33942POPC H2Y 287 10.791 6.399 15.507 0.9540 -2.0488 -0.8024 +33942POPC C23 288 11.391 6.869 15.435 -0.5030 0.3508 0.5896 +33942POPC H3R 289 11.403 6.968 15.387 -2.2715 -1.9131 -5.4843 +33942POPC H3S 290 11.482 6.846 15.494 -0.8384 1.6777 1.6731 +33942POPC C24 291 11.284 6.879 15.542 0.4958 -0.3742 0.1330 +33942POPC H4R 292 11.188 6.896 15.488 -1.2293 -3.2646 2.0617 +33942POPC H4S 293 11.308 6.962 15.612 -2.5720 1.7586 -1.1147 +33942POPC C25 294 11.240 6.757 15.624 0.1192 0.5942 -0.1614 +33942POPC H5R 295 11.194 6.680 15.558 0.6400 -0.3930 0.5998 +33942POPC H5S 296 11.161 6.792 15.693 -0.1402 -1.0906 0.4386 +33942POPC C26 297 11.350 6.685 15.703 0.2449 0.1152 0.1892 +33942POPC H6R 298 11.445 6.669 15.648 -0.9100 0.6700 -2.0642 +33942POPC H6S 299 11.317 6.579 15.713 2.0552 -0.5841 -0.8843 +33942POPC C27 300 11.365 6.750 15.843 -0.5754 -0.0754 0.0338 +33942POPC H7R 301 11.273 6.728 15.902 0.5633 -2.7859 0.9747 +33942POPC H7S 302 11.375 6.859 15.828 0.3596 -0.0720 0.6088 +33942POPC C28 303 11.480 6.694 15.928 0.3589 0.3665 0.1141 +33942POPC H8R 304 11.475 6.751 16.023 -2.2991 -0.0962 0.3059 +33942POPC H8S 305 11.576 6.710 15.873 0.1039 -0.8977 -0.7501 +33942POPC C29 306 11.475 6.541 15.959 -0.3225 -0.4176 0.5281 +33942POPC H91 307 11.464 6.467 15.878 -0.9246 -1.4544 1.5182 +33942POPC C210 308 11.499 6.483 16.079 0.0485 -0.3439 0.6214 +33942POPC H101 309 11.489 6.374 16.093 -1.2618 -0.3599 -0.2728 +33942POPC C211 310 11.525 6.570 16.199 -0.8820 -0.4167 -0.3775 +33942POPC H11R 311 11.446 6.648 16.207 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16.707 -3.2352 -1.0176 2.3754 +33942POPC C217 328 11.815 6.072 16.685 0.0565 -0.3333 0.5173 +33942POPC H17R 329 11.901 6.142 16.678 -2.1846 2.3524 -2.7674 +33942POPC H17S 330 11.829 5.993 16.608 0.1047 -0.6551 0.8539 +33942POPC C218 331 11.828 5.998 16.819 0.1486 0.5928 -0.8791 +33942POPC H18R 332 11.733 5.943 16.836 0.1923 0.0777 -2.1754 +33942POPC H18S 333 11.841 6.077 16.896 1.7162 1.8148 -2.3109 +33942POPC H18T 334 11.920 5.936 16.824 0.3059 0.6730 -2.2878 +33942POPC C33 335 10.930 6.528 15.601 -0.3737 0.2075 0.1316 +33942POPC H3X 336 10.854 6.595 15.644 -1.0621 -1.9167 2.4865 +33942POPC H3Y 337 11.027 6.582 15.595 0.0901 -0.7228 -1.7011 +33942POPC C34 338 10.954 6.427 15.717 0.1035 -0.3743 0.2066 +33942POPC H4X 339 11.030 6.358 15.674 -1.1975 0.1966 -3.3451 +33942POPC H4Y 340 10.862 6.366 15.731 0.1289 -0.7043 -0.9817 +33942POPC C35 341 10.995 6.497 15.846 -0.5523 0.7912 0.1235 +33942POPC H5X 342 10.911 6.565 15.873 -2.7378 -1.2471 -1.2448 +33942POPC H5Y 343 11.088 6.554 15.822 -0.4059 0.7115 0.4861 +33942POPC C36 344 11.026 6.403 15.964 0.2406 0.0976 0.5053 +33942POPC H6X 345 11.081 6.312 15.932 -0.8246 -0.3406 -0.1417 +33942POPC H6Y 346 10.924 6.370 15.995 0.8359 -0.2931 2.1345 +33942POPC C37 347 11.097 6.463 16.081 -0.1340 0.7742 -0.5200 +33942POPC H7X 348 11.201 6.488 16.052 0.1991 -2.4400 -2.6249 +33942POPC H7Y 349 11.113 6.398 16.169 -0.8086 -0.0705 -1.0052 +33942POPC C38 350 11.028 6.592 16.132 -0.3615 -0.0411 0.0011 +33942POPC H8X 351 10.998 6.668 16.057 -3.5094 1.1878 2.3165 +33942POPC H8Y 352 11.104 6.648 16.192 -1.5644 1.1939 0.4172 +33942POPC C39 353 10.915 6.567 16.229 -0.0518 -0.9036 -0.0553 +33942POPC H9X 354 10.909 6.648 16.305 0.9530 -3.6653 3.1798 +33942POPC H9Y 355 10.937 6.480 16.294 -1.9401 -0.5225 1.1454 +33942POPC C310 356 10.772 6.554 16.168 -0.0584 -0.3098 -0.0162 +33942POPC H10X 357 10.716 6.486 16.236 0.7521 -0.6940 0.2767 +33942POPC H10Y 358 10.773 6.510 16.066 2.6365 -1.9275 0.6190 +33942POPC C311 359 10.686 6.681 16.172 0.1970 -0.1223 -0.4757 +33942POPC H11X 360 10.718 6.756 16.096 -0.4619 1.1208 0.4397 +33942POPC H11Y 361 10.700 6.736 16.267 -2.4974 1.8314 -1.0462 +33942POPC C312 362 10.535 6.666 16.136 -0.7484 0.2453 -0.1805 +33942POPC H12X 363 10.511 6.586 16.209 0.7002 -0.2821 -0.2662 +33942POPC H12Y 364 10.520 6.628 16.033 -1.9585 1.0313 -0.3236 +33942POPC C313 365 10.458 6.794 16.145 -0.1577 0.1530 -0.1840 +33942POPC H13X 366 10.478 6.851 16.051 -0.3220 0.6792 0.0969 +33942POPC H13Y 367 10.502 6.870 16.212 0.4762 -0.5311 0.1890 +33942POPC C314 368 10.312 6.766 16.174 1.4144 -0.4957 0.1017 +33942POPC H14X 369 10.274 6.690 16.102 -0.3473 2.3222 -2.1552 +33942POPC H14Y 370 10.253 6.858 16.158 -0.7750 -1.5895 1.4419 +33942POPC C315 371 10.284 6.730 16.313 0.1511 0.7380 -0.1993 +33942POPC H15X 372 10.336 6.801 16.381 2.7288 -0.1440 -1.1206 +33942POPC H15Y 373 10.336 6.633 16.332 -2.2373 -0.6612 -0.3186 +33942POPC C316 374 10.137 6.720 16.344 -1.1684 -0.0912 0.4469 +33942POPC H16X 375 10.117 6.689 16.449 -1.3694 4.3522 1.8889 +33942POPC H16Y 376 10.090 6.650 16.271 0.6695 -1.6468 0.6592 +33942POPC H16Z 377 10.093 6.821 16.335 -1.1892 -0.2476 -1.6795 +33943POPC N 378 1.454 6.712 14.333 -0.6334 -0.1300 -0.7370 +33943POPC C12 379 1.397 6.816 14.434 -0.1215 -0.4623 1.2699 +33943POPC H12A 380 1.325 6.871 14.375 0.5720 -0.0369 0.8094 +33943POPC H12B 381 1.473 6.886 14.467 0.0021 -0.2858 0.6198 +33943POPC C13 382 1.539 6.606 14.398 -0.0884 -0.2229 -0.1202 +33943POPC H13A 383 1.479 6.551 14.469 0.2097 1.9928 1.9351 +33943POPC H13B 384 1.582 6.541 14.323 -1.4876 0.1606 -1.2958 +33943POPC H13C 385 1.608 6.656 14.464 1.2118 -2.0789 0.0197 +33943POPC C14 386 1.336 6.637 14.264 -0.6719 -0.4673 0.2070 +33943POPC H14A 387 1.300 6.546 14.311 -1.2428 -0.6039 -0.4855 +33943POPC H14B 388 1.250 6.703 14.268 -2.1435 -2.3010 3.7126 +33943POPC H14C 389 1.365 6.603 14.166 0.0555 -0.2369 0.3382 +33943POPC C15 390 1.539 6.768 14.227 0.4205 0.7119 -0.1697 +33943POPC H15A 391 1.497 6.858 14.183 -3.2525 -0.8514 -0.2792 +33943POPC H15B 392 1.535 6.689 14.153 0.8468 -0.9367 1.4822 +33943POPC H15C 393 1.641 6.783 14.256 -0.1811 -0.9235 3.3102 +33943POPC C11 394 1.325 6.748 14.551 0.7198 -0.6111 -0.3735 +33943POPC H11A 395 1.241 6.682 14.519 0.0150 0.8681 -1.7103 +33943POPC H11B 396 1.268 6.829 14.602 1.2347 -0.6028 0.1952 +33943POPC P 397 1.369 6.662 14.802 0.0206 0.1519 -0.1062 +33943POPC O13 398 1.438 6.761 14.884 0.1483 -0.1309 0.1342 +33943POPC O14 399 1.389 6.518 14.828 -0.4223 0.2562 0.2360 +33943POPC O12 400 1.408 6.687 14.653 -0.1338 0.1415 -0.4947 +33943POPC O11 401 1.217 6.684 14.797 0.1427 -0.4571 -0.6776 +33943POPC C1 402 1.124 6.651 14.902 0.1968 0.1246 -0.3975 +33943POPC HA 403 1.168 6.594 14.986 0.9355 0.5183 -0.5061 +33943POPC HB 404 1.053 6.577 14.859 1.3337 -1.6831 0.7306 +33943POPC C2 405 1.052 6.772 14.962 -0.7738 0.5571 0.0493 +33943POPC HS 406 1.065 6.858 14.892 -0.9163 2.5293 2.3039 +33943POPC O21 407 1.120 6.793 15.089 -0.0559 0.4952 0.4493 +33943POPC C21 408 1.096 6.921 15.130 0.0055 -0.4627 0.0570 +33943POPC O22 409 1.031 7.005 15.070 -0.1997 -1.1014 0.3507 +33943POPC C22 410 1.155 6.948 15.259 0.2852 0.5122 -0.8825 +33943POPC H2R 411 1.265 6.933 15.264 0.1942 0.1020 2.7628 +33943POPC H2S 412 1.123 6.876 15.337 0.8948 -0.6340 -1.6675 +33943POPC C3 413 0.901 6.763 14.979 0.5147 0.3918 -0.8515 +33943POPC HX 414 0.872 6.722 14.880 0.0996 -0.8045 -0.2571 +33943POPC HY 415 0.858 6.864 14.995 0.9649 0.1091 2.8759 +33943POPC O31 416 0.858 6.665 15.073 0.2609 0.7429 -0.6073 +33943POPC C31 417 0.833 6.718 15.196 0.7925 0.4961 -0.2351 +33943POPC O32 418 0.867 6.828 15.233 -0.2689 0.0947 0.0372 +33943POPC C32 419 0.742 6.622 15.286 0.1322 0.2917 -0.1711 +33943POPC H2X 420 0.788 6.522 15.275 0.4162 0.4456 -0.4224 +33943POPC H2Y 421 0.641 6.625 15.239 -0.4584 1.7118 1.1010 +33943POPC C23 422 1.136 7.092 15.309 -0.4475 0.1641 0.2171 +33943POPC H3R 423 1.028 7.116 15.309 -0.7637 -1.1720 0.7562 +33943POPC H3S 424 1.195 7.153 15.237 3.9345 -2.2411 1.3417 +33943POPC C24 425 1.190 7.116 15.452 -0.1857 0.1133 -0.0549 +33943POPC H4R 426 1.299 7.095 15.457 -0.4345 -2.6158 -3.0283 +33943POPC H4S 427 1.153 7.038 15.522 0.8630 0.3174 0.7526 +33943POPC C25 428 1.149 7.257 15.510 0.3684 0.3881 1.0026 +33943POPC H5R 429 1.048 7.259 15.558 -0.2561 -0.3172 -0.2345 +33943POPC H5S 430 1.146 7.335 15.431 -0.4792 -0.5576 0.0621 +33943POPC C26 431 1.252 7.303 15.616 0.2683 0.0596 -0.2117 +33943POPC H6R 432 1.214 7.402 15.650 -2.6024 -0.6472 -1.0541 +33943POPC H6S 433 1.346 7.324 15.561 -0.7964 -0.7046 -2.4758 +33943POPC C27 434 1.259 7.209 15.729 -0.3069 0.1263 -0.4195 +33943POPC H7R 435 1.300 7.110 15.697 0.3972 1.0894 -2.7128 +33943POPC H7S 436 1.155 7.186 15.760 -0.2249 1.9960 1.4740 +33943POPC C28 437 1.324 7.255 15.856 0.1241 -0.2361 0.0455 +33943POPC H8R 438 1.268 7.196 15.932 1.7506 -1.5592 0.2967 +33943POPC H8S 439 1.313 7.365 15.863 0.4451 -0.0290 -2.0767 +33943POPC C29 440 1.466 7.216 15.883 -0.1214 -0.7670 -0.4340 +33943POPC H91 441 1.532 7.214 15.794 0.3146 0.5875 -0.1625 +33943POPC C210 442 1.518 7.163 16.003 -0.1225 0.3856 0.2217 +33943POPC H101 443 1.623 7.130 16.007 -0.7699 -1.7920 0.6295 +33943POPC C211 444 1.450 7.153 16.135 0.3312 0.3474 0.5210 +33943POPC H11R 445 1.340 7.169 16.124 0.5854 5.3862 2.7858 +33943POPC H11S 446 1.479 7.239 16.198 0.5423 -0.3361 1.3747 +33943POPC C212 447 1.482 7.023 16.209 0.1337 0.7298 -0.2639 +33943POPC H12R 448 1.458 7.046 16.315 -0.4849 1.5977 -0.5786 +33943POPC H12S 449 1.589 6.997 16.195 0.0634 0.2715 0.0172 +33943POPC C213 450 1.399 6.899 16.170 -0.2790 0.3890 0.1990 +33943POPC H13R 451 1.366 6.838 16.257 -0.4703 0.5740 0.2556 +33943POPC H13S 452 1.451 6.824 16.107 0.2531 1.5755 -0.8308 +33943POPC C214 453 1.271 6.929 16.085 -0.1006 -0.6738 -0.2018 +33943POPC H14R 454 1.295 6.965 15.982 0.9007 -1.3559 -0.2238 +33943POPC H14S 455 1.208 7.002 16.140 -1.4742 -1.7495 -0.2934 +33943POPC C215 456 1.180 6.809 16.067 0.9031 0.3203 -0.4823 +33943POPC H15R 457 1.150 6.757 16.160 0.3019 -0.0201 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0.4806 -0.6584 0.6024 +33947POPC C3 949 11.581 5.276 15.302 0.0241 -0.1324 0.2979 +33947POPC HX 950 11.548 5.327 15.209 2.8905 0.1956 -0.6595 +33947POPC HY 951 11.675 5.230 15.263 0.8363 1.0935 0.7374 +33947POPC O31 952 11.624 5.363 15.401 0.3229 0.3732 -0.1748 +33947POPC C31 953 11.539 5.455 15.438 -0.3955 0.1077 0.2820 +33947POPC O32 954 11.430 5.474 15.393 0.1269 0.0291 -0.1318 +33947POPC C32 955 11.596 5.544 15.561 0.2483 0.0423 0.0546 +33947POPC H2X 956 11.553 5.645 15.548 -0.5830 -0.4629 -1.3558 +33947POPC H2Y 957 11.707 5.545 15.553 0.2965 -1.7245 -0.0303 +33947POPC C23 958 11.034 5.060 15.464 0.0934 -0.1532 0.2830 +33947POPC H3R 959 11.062 4.954 15.447 0.4739 -0.3884 2.1314 +33947POPC H3S 960 10.934 5.077 15.420 0.8351 0.6253 -1.1616 +33947POPC C24 961 11.025 5.098 15.606 0.3306 0.0093 -0.3336 +33947POPC H4R 962 10.991 5.204 15.611 2.0250 0.5198 2.4123 +33947POPC H4S 963 11.131 5.103 15.638 0.5363 1.9052 -1.1813 +33947POPC C25 964 10.937 5.005 15.696 0.3398 0.6335 0.6547 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H5Y 1013 11.650 5.222 15.902 -0.0031 0.1190 1.5590 +33947POPC C36 1014 11.441 5.263 15.908 -0.4024 0.7006 -0.5268 +33947POPC H6X 1015 11.417 5.196 15.823 2.2674 0.2078 -0.9856 +33947POPC H6Y 1016 11.379 5.354 15.910 0.2865 1.2300 -1.9940 +33947POPC C37 1017 11.410 5.184 16.032 0.0442 0.0375 -0.1018 +33947POPC H7X 1018 11.395 5.238 16.128 2.1643 -1.6120 1.2815 +33947POPC H7Y 1019 11.489 5.106 16.042 1.5735 1.1369 -2.6773 +33947POPC C38 1020 11.283 5.097 16.014 -0.2776 0.5928 0.0891 +33947POPC H8X 1021 11.319 5.011 15.954 -1.3063 0.6975 -0.6995 +33947POPC H8Y 1022 11.210 5.163 15.963 -1.2583 -1.1223 -0.8086 +33947POPC C39 1023 11.233 5.055 16.150 0.4021 -0.2974 -1.1011 +33947POPC H9X 1024 11.217 5.143 16.216 0.9406 -1.7797 1.1219 +33947POPC H9Y 1025 11.316 4.996 16.195 1.2277 2.5586 1.4589 +33947POPC C310 1026 11.104 4.976 16.145 -0.1227 -0.1875 -0.1707 +33947POPC H10X 1027 11.124 4.891 16.077 -3.0220 0.0471 -1.4440 +33947POPC H10Y 1028 11.031 5.049 16.104 1.3620 0.1154 -2.4809 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0.4258 -0.0885 +33947POPC H16X 1045 11.215 4.730 16.582 -2.1642 0.5708 -3.0360 +33947POPC H16Y 1046 11.360 4.627 16.544 -0.2126 -2.9592 -0.1676 +33947POPC H16Z 1047 11.224 4.546 16.631 1.0209 0.9725 1.0586 +33948POPC N 1048 8.870 11.203 15.537 0.8374 0.0678 0.4745 +33948POPC C12 1049 8.729 11.199 15.473 -0.0498 -0.0658 -0.2305 +33948POPC H12A 1050 8.690 11.299 15.475 -1.7597 -0.6971 -0.2123 +33948POPC H12B 1051 8.680 11.134 15.544 1.4264 0.4021 1.2757 +33948POPC C13 1052 8.851 11.240 15.684 -0.2254 0.4078 -0.2603 +33948POPC H13A 1053 8.802 11.335 15.692 0.6248 0.7962 0.4969 +33948POPC H13B 1054 8.788 11.165 15.729 -1.6617 -0.0983 -2.8927 +33948POPC H13C 1055 8.944 11.253 15.737 0.6787 -2.0560 -1.0699 +33948POPC C14 1056 8.941 11.070 15.530 -0.7693 0.1252 0.5750 +33948POPC H14A 1057 9.043 11.071 15.567 -0.9217 -2.3439 1.2491 +33948POPC H14B 1058 8.888 10.994 15.585 0.0271 0.5965 2.0562 +33948POPC H14C 1059 8.942 11.037 15.427 -1.5368 -0.6450 0.8043 +33948POPC C15 1060 8.946 11.305 15.457 0.3987 0.0926 -0.6492 +33948POPC H15A 1061 8.958 11.277 15.353 -0.9361 -1.8592 -0.3288 +33948POPC H15B 1062 9.044 11.332 15.494 -0.4622 0.5551 1.4160 +33948POPC H15C 1063 8.892 11.399 15.455 -0.6135 -0.4352 -4.0262 +33948POPC C11 1064 8.712 11.122 15.336 -0.0159 0.0561 0.4641 +33948POPC H11A 1065 8.783 11.168 15.264 -1.4449 0.7082 -0.5813 +33948POPC H11B 1066 8.609 11.147 15.301 -1.2004 -2.7314 1.6671 +33948POPC P 1067 8.634 10.884 15.287 -0.1878 -0.1169 -0.3901 +33948POPC O13 1068 8.651 10.887 15.142 0.0920 0.1326 -0.3266 +33948POPC O14 1069 8.502 10.929 15.332 -0.3785 -0.2328 -0.4693 +33948POPC O12 1070 8.747 10.979 15.350 0.0683 -0.3742 -0.5204 +33948POPC O11 1071 8.665 10.736 15.348 0.2563 0.2782 -0.0638 +33948POPC C1 1072 8.728 10.716 15.479 0.6846 -0.3506 -0.2479 +33948POPC HA 1073 8.822 10.773 15.491 -0.4437 1.1228 2.5631 +33948POPC HB 1074 8.765 10.611 15.488 -1.2058 -1.3217 -2.6170 +33948POPC C2 1075 8.630 10.736 15.603 -0.1829 0.0008 -0.6799 +33948POPC HS 1076 8.595 10.841 15.609 1.1486 0.4062 0.2757 +33948POPC O21 1077 8.692 10.692 15.729 0.1784 -0.4008 0.7198 +33948POPC C21 1078 8.777 10.763 15.789 0.1714 -0.5153 0.7523 +33948POPC O22 1079 8.829 10.864 15.737 -0.0986 0.1329 0.0469 +33948POPC C22 1080 8.818 10.695 15.921 0.8828 0.0132 0.7542 +33948POPC H2R 1081 8.916 10.650 15.896 0.9480 0.3800 0.3318 +33948POPC H2S 1082 8.741 10.617 15.939 3.0765 -2.7751 -1.0974 +33948POPC C3 1083 8.502 10.649 15.572 0.2692 0.0045 0.2112 +33948POPC HX 1084 8.549 10.552 15.544 0.6188 -0.5649 2.5179 +33948POPC HY 1085 8.445 10.699 15.491 -2.1576 0.9471 2.3554 +33948POPC O31 1086 8.415 10.629 15.683 -0.0576 0.1689 0.3146 +33948POPC C31 1087 8.302 10.714 15.691 -0.6238 0.4607 -0.1045 +33948POPC O32 1088 8.268 10.794 15.608 -0.4471 -0.4279 -0.6667 +33948POPC C32 1089 8.230 10.692 15.820 0.4147 0.2298 0.0474 +33948POPC H2X 1090 8.221 10.581 15.828 -0.3316 0.0303 -2.6027 +33948POPC H2Y 1091 8.124 10.724 15.815 0.3431 -0.0245 -0.1020 +33948POPC C23 1092 8.833 10.793 16.035 0.5715 0.6590 -0.1842 +33948POPC H3R 1093 8.899 10.876 16.004 1.9306 -0.1677 0.3776 +33948POPC H3S 1094 8.894 10.736 16.108 1.9456 0.7855 -1.1973 +33948POPC C24 1095 8.700 10.836 16.102 0.0638 -0.5863 -0.1810 +33948POPC H4R 1096 8.630 10.749 16.106 0.0963 -0.6204 -0.3604 +33948POPC H4S 1097 8.650 10.909 16.035 -2.9389 -2.9464 -0.7227 +33948POPC C25 1098 8.706 10.886 16.242 -0.4725 -0.3311 -0.8834 +33948POPC H5R 1099 8.777 10.820 16.297 -2.0606 -0.7676 0.7245 +33948POPC H5S 1100 8.611 10.896 16.299 0.3154 -0.3385 0.4770 +33948POPC C26 1101 8.769 11.030 16.255 -1.0240 -0.2676 0.1219 +33948POPC H6R 1102 8.702 11.096 16.196 -0.5617 0.5785 0.5325 +33948POPC H6S 1103 8.864 11.020 16.196 -1.3977 -2.8463 -0.1631 +33948POPC C27 1104 8.788 11.087 16.397 0.2047 0.7693 -0.5153 +33948POPC H7R 1105 8.691 11.115 16.443 -0.8386 0.7077 -2.5667 +33948POPC H7S 1106 8.847 11.181 16.389 2.6059 -0.7413 -1.6252 +33948POPC C28 1107 8.851 10.980 16.502 0.3559 0.6451 -0.5623 +33948POPC H8R 1108 8.799 10.882 16.490 -1.7712 1.8356 -1.6334 +33948POPC H8S 1109 8.820 11.030 16.596 1.4405 1.5671 -0.6799 +33948POPC C29 1110 8.998 10.972 16.492 -0.6299 0.0919 -0.4799 +33948POPC H91 1111 9.057 11.065 16.496 -0.6512 0.0787 0.1679 +33948POPC C210 1112 9.067 10.856 16.506 0.5302 0.4748 -0.1172 +33948POPC H101 1113 9.177 10.862 16.505 0.5032 1.7444 1.2239 +33948POPC C211 1114 9.010 10.715 16.513 0.1081 -0.0219 0.6500 +33948POPC H11R 1115 9.084 10.638 16.483 0.0531 0.2145 -0.0986 +33948POPC H11S 1116 8.923 10.710 16.444 -1.2282 1.5665 2.1500 +33948POPC C212 1117 8.953 10.662 16.649 0.4758 -0.3845 0.1438 +33948POPC H12R 1118 8.901 10.566 16.626 -0.7688 0.2752 0.1060 +33948POPC H12S 1119 8.871 10.731 16.680 0.1170 0.2871 -2.0717 +33948POPC C213 1120 9.072 10.656 16.747 -1.2568 0.8867 -0.2450 +33948POPC H13R 1121 9.113 10.758 16.766 1.6445 0.0132 -1.2380 +33948POPC H13S 1122 9.156 10.602 16.699 -2.7511 -1.2777 -0.5907 +33948POPC C214 1123 9.016 10.593 16.873 0.2076 -0.3656 0.0067 +33948POPC H14R 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-0.7369 +33948POPC C314 1172 8.342 11.286 17.066 -0.5538 0.0966 -0.8813 +33948POPC H14X 1173 8.377 11.376 17.012 -0.3075 1.0291 0.7550 +33948POPC H14Y 1174 8.431 11.220 17.070 -0.9258 -0.4247 -1.0729 +33948POPC C315 1175 8.316 11.320 17.216 0.1614 -0.1517 0.2697 +33948POPC H15X 1176 8.235 11.396 17.210 0.0078 -0.3267 0.0902 +33948POPC H15Y 1177 8.397 11.368 17.274 -1.5234 0.8598 1.9375 +33948POPC C316 1178 8.260 11.202 17.298 -0.0148 -0.4084 -0.1261 +33948POPC H16X 1179 8.238 11.240 17.400 1.1927 -0.1592 0.0596 +33948POPC H16Y 1180 8.331 11.116 17.295 -1.6688 -1.7889 -1.6402 +33948POPC H16Z 1181 8.166 11.164 17.253 -0.2034 -3.8759 2.7326 +33949POPC N 1182 1.342 8.406 14.259 -0.4752 -0.3712 0.4013 +33949POPC C12 1183 1.327 8.290 14.353 -0.7595 0.5551 -0.5670 +33949POPC H12A 1184 1.414 8.282 14.416 -0.2458 0.9108 -1.2335 +33949POPC H12B 1185 1.337 8.201 14.292 -0.1779 0.0712 0.2160 +33949POPC C13 1186 1.315 8.530 14.313 -0.3359 -0.4943 -0.2388 +33949POPC H13A 1187 1.211 8.547 14.334 -0.2225 0.8837 -0.6568 +33949POPC H13B 1188 1.365 8.546 14.408 0.4011 1.7124 -0.9175 +33949POPC H13C 1189 1.343 8.615 14.252 0.8484 -0.7208 -0.0473 +33949POPC C14 1190 1.483 8.417 14.199 -0.0464 0.0512 -0.2500 +33949POPC H14A 1191 1.485 8.482 14.112 0.3377 1.4841 0.7960 +33949POPC H14B 1192 1.560 8.452 14.266 0.3424 -2.1228 0.5059 +33949POPC H14C 1193 1.520 8.318 14.179 0.7238 -0.2605 2.3930 +33949POPC C15 1194 1.244 8.388 14.146 1.0833 0.0544 0.2819 +33949POPC H15A 1195 1.227 8.285 14.119 -2.4539 -0.0782 2.3402 +33949POPC H15B 1196 1.274 8.437 14.055 2.0546 -1.0908 -0.0265 +33949POPC H15C 1197 1.149 8.430 14.176 1.2676 0.9830 -0.3938 +33949POPC C11 1198 1.198 8.277 14.443 0.3011 -0.2144 0.0595 +33949POPC H11A 1199 1.200 8.175 14.485 1.5555 -0.0581 0.4125 +33949POPC H11B 1200 1.116 8.282 14.368 -1.2687 2.4626 1.7943 +33949POPC P 1201 1.266 8.369 14.673 0.2044 0.4550 0.2602 +33949POPC O13 1202 1.298 8.505 14.714 -0.1781 0.0928 -0.2613 +33949POPC O14 1203 1.378 8.271 14.663 0.2874 -0.0862 0.2074 +33949POPC O12 1204 1.180 8.381 14.539 -0.2080 -0.2606 0.3966 +33949POPC O11 1205 1.154 8.302 14.767 0.9480 -0.3408 0.2093 +33949POPC C1 1206 1.094 8.372 14.877 0.2222 -0.5680 -0.8191 +33949POPC HA 1207 0.990 8.340 14.900 -0.4343 2.5916 1.3071 +33949POPC HB 1208 1.093 8.482 14.858 2.0645 -0.6219 -1.3526 +33949POPC C2 1209 1.173 8.343 15.010 0.0895 0.7178 0.7268 +33949POPC HS 1210 1.101 8.369 15.090 -0.6285 -0.7336 0.6015 +33949POPC O21 1211 1.293 8.412 15.031 0.2975 -0.5290 0.2961 +33949POPC C21 1212 1.289 8.549 15.046 -0.1015 -0.6967 -0.1511 +33949POPC O22 1213 1.191 8.621 15.053 -0.1640 -0.6709 -0.3675 +33949POPC C22 1214 1.435 8.590 15.059 -0.2261 -0.2156 -0.3321 +33949POPC H2R 1215 1.470 8.629 14.961 -0.6212 0.8761 -0.0552 +33949POPC H2S 1216 1.493 8.500 15.086 -0.9244 0.0581 2.2955 +33949POPC C3 1217 1.213 8.194 15.024 -0.3710 -0.0766 -0.4897 +33949POPC HX 1218 1.269 8.144 14.942 0.2787 0.7487 -0.5681 +33949POPC HY 1219 1.116 8.140 15.019 -1.3188 1.5628 -0.3399 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1.259 8.777 15.520 0.4939 -0.3360 1.1504 +33949POPC H6S 1237 1.385 8.870 15.601 -1.5235 1.4407 -0.4093 +33949POPC C27 1238 1.383 8.643 15.623 0.1044 -0.8350 -0.4933 +33949POPC H7R 1239 1.378 8.560 15.549 -2.2915 -3.9917 2.8372 +33949POPC H7S 1240 1.301 8.631 15.697 0.5213 1.9911 0.5348 +33949POPC C28 1241 1.514 8.622 15.695 0.2215 0.3310 -0.1523 +33949POPC H8R 1242 1.587 8.601 15.613 -1.0365 2.6152 -1.9850 +33949POPC H8S 1243 1.505 8.530 15.757 2.1543 -2.1474 -3.2045 +33949POPC C29 1244 1.576 8.737 15.771 -0.2418 0.3504 0.2431 +33949POPC H91 1245 1.630 8.808 15.706 -0.9112 0.7220 0.0802 +33949POPC C210 1246 1.554 8.767 15.908 -0.3865 -0.9691 0.7903 +33949POPC H101 1247 1.611 8.842 15.964 0.0681 -2.1102 1.8807 +33949POPC C211 1248 1.452 8.702 15.999 -0.2433 0.1044 0.6369 +33949POPC H11R 1249 1.420 8.606 15.954 -0.2314 -0.1325 1.1247 +33949POPC H11S 1250 1.360 8.763 16.005 0.3389 1.1899 -0.9440 +33949POPC C212 1251 1.507 8.660 16.145 0.8861 -0.0913 -0.4691 +33949POPC H12R 1252 1.416 8.616 16.191 0.3912 1.4977 0.1597 +33949POPC H12S 1253 1.528 8.756 16.197 2.7994 -0.3516 -0.7035 +33949POPC C213 1254 1.611 8.546 16.144 0.7690 -0.3075 0.4574 +33949POPC H13R 1255 1.636 8.512 16.247 -1.5033 -0.0339 1.1563 +33949POPC H13S 1256 1.698 8.589 16.090 0.1663 0.9731 0.4704 +33949POPC C214 1257 1.574 8.412 16.069 0.0401 -0.2901 -0.3091 +33949POPC H14R 1258 1.560 8.448 15.965 -0.5113 2.8271 0.7367 +33949POPC H14S 1259 1.481 8.362 16.103 0.4808 0.2027 1.7457 +33949POPC C215 1260 1.688 8.306 16.076 0.0429 0.2139 -0.1362 +33949POPC H15R 1261 1.704 8.299 16.186 0.2778 -0.2010 -0.1971 +33949POPC H15S 1262 1.788 8.330 16.035 -0.0317 0.8025 0.0053 +33949POPC C216 1263 1.640 8.177 16.020 -0.2212 0.3301 0.0097 +33949POPC H16R 1264 1.548 8.129 16.059 -1.0942 -0.0838 -2.3703 +33949POPC H16S 1265 1.714 8.097 16.041 -1.7152 -1.0288 0.2164 +33949POPC C217 1266 1.618 8.175 15.867 0.0307 -0.3736 0.0259 +33949POPC H17R 1267 1.535 8.247 15.854 -0.2003 -0.6580 -0.1041 +33949POPC H17S 1268 1.590 8.076 15.824 -1.1509 -0.1726 0.3002 +33949POPC C218 1269 1.723 8.234 15.767 -0.5652 -0.6748 -0.1041 +33949POPC H18R 1270 1.687 8.218 15.663 -0.7757 -0.6589 -0.0356 +33949POPC H18S 1271 1.823 8.189 15.782 0.6262 0.8866 -2.6237 +33949POPC H18T 1272 1.749 8.340 15.787 -0.7152 -0.6139 -0.2252 +33949POPC C33 1273 1.191 8.027 15.473 0.4617 -0.2943 0.7783 +33949POPC H3X 1274 1.159 7.926 15.439 0.0719 -0.1842 0.8124 +33949POPC H3Y 1275 1.094 8.080 15.484 0.0813 -0.6730 -0.5039 +33949POPC C34 1276 1.265 8.009 15.607 -0.3372 -0.5419 0.1759 +33949POPC H4X 1277 1.315 8.105 15.631 0.2437 -0.7778 -0.0836 +33949POPC H4Y 1278 1.343 7.930 15.597 -0.0738 -0.5826 2.0856 +33949POPC C35 1279 1.165 7.970 15.717 0.5506 0.0767 0.5594 +33949POPC H5X 1280 1.131 7.864 15.717 -0.4630 0.3726 2.3992 +33949POPC H5Y 1281 1.075 8.030 15.689 -0.7059 -1.6038 0.8033 +33949POPC C36 1282 1.223 8.008 15.856 -0.5139 0.0976 -0.0296 +33949POPC H6X 1283 1.261 8.113 15.854 -1.1041 0.3763 1.6875 +33949POPC H6Y 1284 1.305 7.946 15.896 -1.2017 -0.0972 1.1357 +33949POPC C37 1285 1.106 8.014 15.964 -0.6159 -0.2981 -0.3522 +33949POPC H7X 1286 1.070 7.909 15.970 -1.3138 0.0297 1.5729 +33949POPC H7Y 1287 1.017 8.069 15.927 -0.8802 -1.5729 -1.7055 +33949POPC C38 1288 1.154 8.050 16.108 -0.5246 -0.3879 -0.5677 +33949POPC H8X 1289 1.202 8.150 16.115 -0.5440 -0.2856 -1.6246 +33949POPC H8Y 1290 1.225 7.970 16.139 0.0491 0.3418 0.0330 +33949POPC C39 1291 1.040 8.051 16.204 0.3438 -0.1558 0.0761 +33949POPC H9X 1292 0.990 7.951 16.199 -1.5196 0.7796 -1.4466 +33949POPC H9Y 1293 0.961 8.122 16.172 1.4855 1.2256 0.2662 +33949POPC C310 1294 1.063 8.073 16.349 -0.0567 -0.3324 -0.5279 +33949POPC H10X 1295 1.083 8.181 16.366 0.1386 -0.2397 -1.3174 +33949POPC H10Y 1296 1.152 8.011 16.373 0.4213 0.5963 0.1650 +33949POPC C311 1297 0.951 8.039 16.446 0.2601 0.7452 0.5577 +33949POPC H11X 1298 0.943 7.928 16.450 0.1630 0.7178 -0.3289 +33949POPC H11Y 1299 0.858 8.086 16.407 -0.3064 -1.1564 -0.5254 +33949POPC C312 1300 0.987 8.074 16.596 -1.0165 0.4333 0.0089 +33949POPC H12X 1301 1.026 8.177 16.610 -1.4393 0.3833 1.7622 +33949POPC H12Y 1302 1.066 8.006 16.634 0.5027 2.4558 0.6144 +33949POPC C313 1303 0.863 8.046 16.675 -0.0594 0.9025 -0.2893 +33949POPC H13X 1304 0.823 7.948 16.639 -0.9557 1.5917 -1.2154 +33949POPC H13Y 1305 0.794 8.131 16.665 0.6855 1.5842 0.2361 +33949POPC C314 1306 0.889 8.030 16.823 0.0006 -0.2380 -0.5259 +33949POPC H14X 1307 0.926 8.128 16.860 1.2025 -1.0007 0.4028 +33949POPC H14Y 1308 0.968 7.955 16.845 -0.0780 -0.3582 -0.6522 +33949POPC C315 1309 0.765 7.992 16.901 -0.0977 -0.8286 0.0218 +33949POPC H15X 1310 0.730 7.895 16.859 -3.0071 0.2643 -0.2832 +33949POPC H15Y 1311 0.689 8.065 16.865 -0.0552 -1.1107 -0.6581 +33949POPC C316 1312 0.768 7.972 17.051 0.0442 0.0568 -0.0773 +33949POPC H16X 1313 0.664 7.958 17.088 0.4153 -1.7467 0.4111 +33949POPC H16Y 1314 0.809 8.054 17.113 2.6266 -0.4157 -1.0522 +33949POPC H16Z 1315 0.815 7.877 17.085 0.1786 -0.0404 -0.5289 +33950POPC N 1316 9.836 2.736 14.901 1.1610 -0.3011 0.7062 +33950POPC C12 1317 9.826 2.792 15.041 -0.1944 -0.0972 0.6218 +33950POPC H12A 1318 9.834 2.709 15.109 3.5222 -2.6022 -2.4196 +33950POPC H12B 1319 9.737 2.852 15.052 0.4357 1.3253 -1.4347 +33950POPC C13 1320 9.979 2.682 14.874 0.0047 -0.6274 -0.1069 +33950POPC H13A 1321 10.019 2.604 14.937 -1.7114 1.4451 3.8694 +33950POPC H13B 1322 9.992 2.666 14.767 -0.8169 1.4723 -0.5537 +33950POPC H13C 1323 10.056 2.756 14.891 2.3807 -2.6119 -1.3884 +33950POPC C14 1324 9.746 2.619 14.877 0.5155 0.5603 0.9242 +33950POPC H14A 1325 9.785 2.525 14.912 2.0970 -0.0890 -2.1862 +33950POPC H14B 1326 9.644 2.632 14.909 0.2140 -1.1604 0.7606 +33950POPC H14C 1327 9.731 2.600 14.772 -2.4120 2.0361 0.9720 +33950POPC C15 1328 9.805 2.843 14.808 -0.3572 -0.0837 -0.5978 +33950POPC H15A 1329 9.709 2.893 14.814 0.1129 1.0118 -1.7983 +33950POPC H15B 1330 9.812 2.809 14.706 -3.1447 -1.2400 -0.4929 +33950POPC H15C 1331 9.876 2.923 14.825 0.3599 -0.6818 -0.7288 +33950POPC C11 1332 9.927 2.899 15.100 0.0839 0.2976 -0.1241 +33950POPC H11A 1333 10.021 2.840 15.112 -0.7363 -0.9390 0.5187 +33950POPC H11B 1334 9.902 2.927 15.205 0.2223 -0.1116 0.0213 +33950POPC P 1335 9.837 3.134 15.030 -0.0642 -0.2635 0.1034 +33950POPC O13 1336 9.738 3.105 14.924 0.0577 0.3327 0.0306 +33950POPC O14 1337 9.897 3.266 15.017 -0.0879 -0.2992 -0.1719 +33950POPC O12 1338 9.943 3.024 15.031 -0.7471 0.4150 0.2903 +33950POPC O11 1339 9.769 3.135 15.170 0.2366 -0.0037 0.2705 +33950POPC C1 1340 9.824 3.203 15.278 -0.3440 0.0760 0.5463 +33950POPC HA 1341 9.855 3.308 15.260 -0.5171 -0.1089 -1.0283 +33950POPC HB 1342 9.907 3.141 15.318 1.0751 -0.3370 -2.6960 +33950POPC C2 1343 9.704 3.220 15.384 -1.3107 0.4693 0.5929 +33950POPC HS 1344 9.741 3.287 15.464 -3.0331 0.8493 1.1102 +33950POPC O21 1345 9.645 3.097 15.437 -0.2882 -0.3371 0.8518 +33950POPC C21 1346 9.594 3.094 15.557 0.2311 -0.1682 0.2609 +33950POPC O22 1347 9.573 3.185 15.633 -0.5430 0.4463 -0.5741 +33950POPC C22 1348 9.571 2.949 15.572 -0.8451 -0.2960 -0.4914 +33950POPC H2R 1349 9.668 2.897 15.561 0.4399 2.1516 -1.3389 +33950POPC H2S 1350 9.496 2.915 15.497 -1.6126 1.8842 -0.7788 +33950POPC C3 1351 9.598 3.300 15.295 -0.6639 -0.0882 -0.1117 +33950POPC HX 1352 9.558 3.242 15.208 1.3725 -1.4984 -0.1730 +33950POPC HY 1353 9.648 3.387 15.249 1.0330 -0.7183 0.4861 +33950POPC O31 1354 9.482 3.342 15.372 0.1973 -0.2983 -0.2200 +33950POPC C31 1355 9.513 3.444 15.453 -0.4180 0.4911 0.2660 +33950POPC O32 1356 9.620 3.501 15.456 -0.0206 0.3906 -0.4187 +33950POPC C32 1357 9.381 3.491 15.514 0.4680 0.7848 -0.2197 +33950POPC H2X 1358 9.333 3.542 15.428 -1.2355 2.2369 1.4901 +33950POPC H2Y 1359 9.406 3.571 15.587 0.7006 0.8326 -0.3508 +33950POPC C23 1360 9.496 2.926 15.710 0.2262 0.2948 1.2909 +33950POPC H3R 1361 9.390 2.958 15.698 -1.0585 -3.6707 0.7688 +33950POPC H3S 1362 9.543 2.983 15.793 -0.1389 1.4970 0.6986 +33950POPC C24 1363 9.495 2.778 15.746 0.1851 0.0838 -0.2479 +33950POPC H4R 1364 9.597 2.740 15.769 0.6774 0.6217 -1.4669 +33950POPC H4S 1365 9.458 2.713 15.664 -0.7931 -1.0351 1.0349 +33950POPC C25 1366 9.404 2.741 15.874 -0.2320 0.2046 -0.2779 +33950POPC H5R 1367 9.400 2.630 15.886 -0.3654 -0.1432 -2.9185 +33950POPC H5S 1368 9.303 2.784 15.860 -0.8262 -0.1119 2.4974 +33950POPC C26 1369 9.474 2.795 16.004 -0.4888 0.1335 -0.0507 +33950POPC H6R 1370 9.452 2.904 16.014 -2.4240 -0.2090 -0.1970 +33950POPC H6S 1371 9.583 2.784 15.987 -0.4710 1.1400 -0.6418 +33950POPC C27 1372 9.425 2.730 16.132 0.1522 -0.2705 -0.2901 +33950POPC H7R 1373 9.499 2.753 16.211 -0.7529 -0.0086 0.5066 +33950POPC H7S 1374 9.440 2.622 16.109 -2.7537 -0.2499 -3.1506 +33950POPC C28 1375 9.275 2.743 16.175 -0.1120 -0.2770 -0.2584 +33950POPC H8R 1376 9.242 2.652 16.230 1.2387 -1.9082 -1.9815 +33950POPC H8S 1377 9.214 2.758 16.083 1.7427 -0.9487 -1.6632 +33950POPC C29 1378 9.247 2.868 16.253 -0.6909 -0.2886 -0.3216 +33950POPC H91 1379 9.278 2.957 16.198 0.7860 -1.3619 -1.3260 +33950POPC C210 1380 9.185 2.877 16.379 0.0533 0.1884 -0.2106 +33950POPC H101 1381 9.168 2.961 16.448 -0.7104 -0.5147 0.4818 +33950POPC C211 1382 9.143 2.758 16.463 0.0410 0.6826 0.5126 +33950POPC H11R 1383 9.151 2.659 16.413 1.8553 1.0357 0.0357 +33950POPC H11S 1384 9.041 2.771 16.506 -0.4882 -3.1042 0.7371 +33950POPC C212 1385 9.245 2.739 16.579 -0.0858 -0.0287 0.9522 +33950POPC H12R 1386 9.201 2.663 16.647 -0.1602 -0.8865 -0.0154 +33950POPC H12S 1387 9.257 2.828 16.644 0.4403 -0.2649 1.1818 +33950POPC C213 1388 9.382 2.695 16.528 -1.3934 0.6148 -1.0977 +33950POPC H13R 1389 9.447 2.765 16.471 3.2483 -1.6718 0.8133 +33950POPC H13S 1390 9.375 2.602 16.468 -0.4293 -0.9042 1.0071 +33950POPC C214 1391 9.465 2.651 16.654 0.1154 -0.3317 0.0446 +33950POPC H14R 1392 9.410 2.567 16.703 -0.1862 -0.6844 -0.8902 +33950POPC H14S 1393 9.468 2.741 16.720 -1.3701 -0.3296 0.1526 +33950POPC C215 1394 9.604 2.604 16.598 0.2579 -0.6362 -0.0736 +33950POPC H15R 1395 9.677 2.591 16.681 1.2698 2.5186 -0.3364 +33950POPC H15S 1396 9.650 2.671 16.521 1.0806 -1.6307 -0.4676 +33950POPC C216 1397 9.611 2.467 16.539 -0.1268 0.2627 0.2866 +33950POPC H16R 1398 9.554 2.454 16.444 0.2578 1.9188 -0.2071 +33950POPC H16S 1399 9.581 2.402 16.624 0.1601 0.9331 0.9205 +33950POPC C217 1400 9.754 2.422 16.500 0.1564 0.2350 -0.8046 +33950POPC H17R 1401 9.821 2.427 16.588 -2.0775 0.1120 1.0229 +33950POPC H17S 1402 9.795 2.479 16.414 3.3081 1.2381 1.2203 +33950POPC C218 1403 9.747 2.274 16.446 0.5647 0.6090 -0.2351 +33950POPC H18R 1404 9.730 2.206 16.532 0.4700 0.5167 -0.3265 +33950POPC H18S 1405 9.844 2.254 16.395 1.3219 -2.4407 2.0862 +33950POPC H18T 1406 9.663 2.263 16.375 0.2944 0.0200 0.1714 +33950POPC C33 1407 9.297 3.365 15.567 0.0944 -0.1165 0.6824 +33950POPC H3X 1408 9.369 3.284 15.591 0.3830 -0.2759 -0.6388 +33950POPC H3Y 1409 9.244 3.321 15.479 2.5263 -0.7145 -0.5845 +33950POPC C34 1410 9.195 3.415 15.670 -0.1252 0.0316 0.2192 +33950POPC H4X 1411 9.118 3.335 15.667 0.5927 -0.6862 0.4859 +33950POPC H4Y 1412 9.147 3.505 15.628 0.1982 0.1470 0.0941 +33950POPC C35 1413 9.252 3.441 15.806 0.1872 -0.1271 -0.4558 +33950POPC H5X 1414 9.165 3.467 15.870 -1.4234 -1.3636 -2.0558 +33950POPC H5Y 1415 9.313 3.534 15.806 -0.2403 0.1765 0.5661 +33950POPC C36 1416 9.333 3.322 15.871 0.3417 -0.0618 0.0053 +33950POPC H6X 1417 9.422 3.305 15.808 1.2525 -0.4159 1.3381 +33950POPC H6Y 1418 9.265 3.234 15.869 -0.3247 0.4376 0.1217 +33950POPC C37 1419 9.386 3.344 16.011 -0.1761 -0.4072 -0.1551 +33950POPC H7X 1420 9.457 3.430 16.013 -1.3633 0.7278 -2.5389 +33950POPC H7Y 1421 9.441 3.257 16.052 1.5694 0.8308 0.2722 +33950POPC C38 1422 9.280 3.368 16.118 -0.0853 0.3260 0.1126 +33950POPC H8X 1423 9.202 3.290 16.112 -0.5267 0.8609 -1.7378 +33950POPC H8Y 1424 9.228 3.465 16.103 0.5743 0.9019 1.3372 +33950POPC C39 1425 9.338 3.380 16.258 0.7028 -0.0523 0.8465 +33950POPC H9X 1426 9.412 3.460 16.235 -0.4683 -0.0149 -3.9694 +33950POPC H9Y 1427 9.392 3.291 16.296 0.7354 0.6974 2.6116 +33950POPC C310 1428 9.227 3.411 16.355 0.1675 0.4423 0.3514 +33950POPC H10X 1429 9.136 3.454 16.308 0.9241 4.7460 2.3658 +33950POPC H10Y 1430 9.253 3.498 16.419 0.3597 0.9656 -0.4233 +33950POPC C311 1431 9.179 3.285 16.440 -0.3251 0.1128 -0.2570 +33950POPC H11X 1432 9.265 3.257 16.504 0.3158 0.9722 -0.7113 +33950POPC H11Y 1433 9.162 3.198 16.372 1.6557 0.3558 -1.1478 +33950POPC C312 1434 9.058 3.312 16.528 0.4335 -0.2474 0.1472 +33950POPC H12X 1435 8.985 3.363 16.462 -0.6775 1.8289 2.8265 +33950POPC H12Y 1436 9.085 3.390 16.603 1.5568 1.0886 -1.5460 +33950POPC C313 1437 8.992 3.189 16.590 0.0472 -0.1060 -0.3154 +33950POPC H13X 1438 8.986 3.116 16.507 -1.4139 0.6684 -0.9377 +33950POPC H13Y 1439 8.891 3.218 16.627 0.9774 1.9704 0.7490 +33950POPC C314 1440 9.066 3.139 16.712 -0.5855 0.5486 0.4970 +33950POPC H14X 1441 9.089 3.221 16.784 1.8891 0.4375 -0.0882 +33950POPC H14Y 1442 9.167 3.098 16.686 -1.1770 -0.7992 0.2103 +33950POPC C315 1443 8.994 3.024 16.783 -0.4726 0.1112 -0.3688 +33950POPC H15X 1444 8.970 2.947 16.706 0.6616 -1.8461 1.1432 +33950POPC H15Y 1445 8.898 3.057 16.828 0.5083 0.2671 1.7341 +33950POPC C316 1446 9.065 2.960 16.904 -0.2370 1.1105 0.1544 +33950POPC H16X 1447 9.163 2.919 16.872 -0.4652 -2.2829 3.2036 +33950POPC H16Y 1448 9.012 2.874 16.951 1.3213 -0.6305 -1.1082 +33950POPC H16Z 1449 9.078 3.040 16.980 -3.1801 0.1378 1.8299 +33951POPC N 1450 3.373 9.996 14.729 -0.5833 0.1019 -0.2731 +33951POPC C12 1451 3.433 10.032 14.866 -0.0763 -0.0557 -0.3405 +33951POPC H12A 1452 3.518 10.093 14.841 -1.3607 0.8775 -2.7999 +33951POPC H12B 1453 3.484 9.946 14.906 1.2913 1.2875 0.8985 +33951POPC C13 1454 3.334 10.113 14.646 -0.3910 0.8072 -0.4584 +33951POPC H13A 1455 3.420 10.163 14.605 0.1150 1.4581 1.3084 +33951POPC H13B 1456 3.282 10.074 14.560 1.8668 -2.5676 -0.4848 +33951POPC H13C 1457 3.280 10.184 14.707 3.4300 1.7771 2.1466 +33951POPC C14 1458 3.485 9.922 14.661 -0.3373 0.0769 0.4365 +33951POPC H14A 1459 3.563 9.988 14.626 0.5306 -0.7715 0.7225 +33951POPC H14B 1460 3.534 9.852 14.728 -0.6088 1.7500 2.4961 +33951POPC H14C 1461 3.434 9.886 14.573 -0.3049 1.1666 -0.0381 +33951POPC C15 1462 3.257 9.902 14.755 -0.2614 -0.4865 0.0804 +33951POPC H15A 1463 3.229 9.873 14.655 -0.6319 0.4790 -0.0992 +33951POPC H15B 1464 3.182 9.957 14.809 -0.1479 -0.6778 0.4359 +33951POPC H15C 1465 3.302 9.821 14.812 0.2878 0.1320 0.5410 +33951POPC C11 1466 3.349 10.090 14.975 0.3322 -0.3684 -0.8702 +33951POPC H11A 1467 3.410 10.107 15.066 -0.9328 -1.7936 0.2867 +33951POPC H11B 1468 3.264 10.027 15.007 0.6667 -0.3595 0.0505 +33951POPC P 1469 3.349 10.353 14.939 -0.6175 -0.0092 -0.0933 +33951POPC O13 1470 3.247 10.436 14.884 -0.2126 0.2735 -0.2199 +33951POPC O14 1471 3.480 10.359 14.871 -0.6940 -0.2810 -0.7032 +33951POPC O12 1472 3.293 10.207 14.935 -0.8698 0.1167 -0.3307 +33951POPC O11 1473 3.361 10.384 15.095 -0.2140 0.0290 0.3956 +33951POPC C1 1474 3.241 10.400 15.172 -0.3393 0.3576 -0.3322 +33951POPC HA 1475 3.177 10.312 15.148 -1.8310 0.9113 1.4035 +33951POPC HB 1476 3.181 10.489 15.144 -0.5742 0.6280 0.9632 +33951POPC C2 1477 3.263 10.425 15.328 0.0883 -0.1838 0.2426 +33951POPC HS 1478 3.164 10.457 15.367 -0.8975 0.4069 -2.4911 +33951POPC O21 1479 3.356 10.532 15.360 0.3549 0.2137 0.2854 +33951POPC C21 1480 3.344 10.652 15.309 -0.4522 -0.0269 -0.3099 +33951POPC O22 1481 3.254 10.693 15.241 -0.2683 -0.2138 0.2196 +33951POPC C22 1482 3.463 10.739 15.352 -0.0809 -0.1116 -0.8336 +33951POPC H2R 1483 3.470 10.824 15.280 0.4268 0.5247 -0.0528 +33951POPC H2S 1484 3.561 10.687 15.351 0.5877 1.1027 -1.0516 +33951POPC C3 1485 3.299 10.289 15.395 0.2416 0.3406 -0.2841 +33951POPC HX 1486 3.383 10.228 15.357 1.1274 -0.1385 2.2455 +33951POPC HY 1487 3.206 10.231 15.376 -0.0355 0.9015 -0.7172 +33951POPC O31 1488 3.303 10.306 15.538 0.3570 0.0859 -0.3745 +33951POPC C31 1489 3.422 10.301 15.592 -0.8958 -0.3941 -0.5228 +33951POPC O32 1490 3.527 10.301 15.533 -0.4956 -0.2890 -0.2142 +33951POPC C32 1491 3.411 10.305 15.744 0.2089 -0.3531 -0.2737 +33951POPC H2X 1492 3.315 10.352 15.776 1.6269 2.4364 0.1981 +33951POPC H2Y 1493 3.489 10.373 15.783 1.0318 -1.3996 -0.0558 +33951POPC C23 1494 3.433 10.789 15.496 -0.3185 0.1193 0.2793 +33951POPC H3R 1495 3.328 10.824 15.505 -0.0073 0.9011 1.0646 +33951POPC H3S 1496 3.499 10.878 15.509 -1.7086 1.3083 -0.5233 +33951POPC C24 1497 3.457 10.685 15.606 -0.0782 0.0876 -0.7607 +33951POPC H4R 1498 3.547 10.630 15.572 -0.9772 -0.4788 -2.3685 +33951POPC H4S 1499 3.381 10.603 15.608 0.9139 -0.8599 1.2007 +33951POPC C25 1500 3.468 10.740 15.745 -0.6738 0.3215 -0.5777 +33951POPC H5R 1501 3.364 10.772 15.767 -0.9432 0.0066 -1.3758 +33951POPC H5S 1502 3.526 10.835 15.748 -0.1072 -0.0344 0.0827 +33951POPC C26 1503 3.512 10.646 15.850 0.6633 0.6372 0.1348 +33951POPC H6R 1504 3.595 10.583 15.811 0.9380 2.3391 -2.2143 +33951POPC H6S 1505 3.431 10.575 15.878 1.1532 -0.0539 -0.1704 +33951POPC C27 1506 3.567 10.718 15.979 0.3397 0.6667 0.2074 +33951POPC H7R 1507 3.484 10.776 16.024 -0.3107 -0.3293 0.3098 +33951POPC H7S 1508 3.640 10.791 15.936 0.7014 -0.2046 -0.6884 +33951POPC C28 1509 3.623 10.631 16.090 -0.1000 0.2534 0.1241 +33951POPC H8R 1510 3.690 10.555 16.045 2.6169 2.7816 -0.4228 +33951POPC H8S 1511 3.536 10.572 16.127 0.5306 -1.1943 -0.6344 +33951POPC C29 1512 3.688 10.709 16.194 0.7395 -0.5379 0.3468 +33951POPC H91 1513 3.624 10.791 16.229 0.0266 -0.3914 -1.2043 +33951POPC C210 1514 3.814 10.704 16.246 0.5307 0.1099 0.0174 +33951POPC H101 1515 3.845 10.767 16.331 1.1474 -0.1936 0.0207 +33951POPC C211 1516 3.925 10.603 16.211 0.1381 -0.9115 0.1362 +33951POPC H11R 1517 3.883 10.517 16.155 2.2000 -1.4462 -0.6761 +33951POPC H11S 1518 3.981 10.556 16.294 -0.4943 -0.9409 0.5506 +33951POPC C212 1519 4.021 10.686 16.117 -0.2569 -0.2342 0.1439 +33951POPC H12R 1520 4.073 10.766 16.173 -0.7331 -0.2916 0.6858 +33951POPC H12S 1521 3.952 10.734 16.045 1.7588 1.1119 -0.9771 +33951POPC C213 1522 4.122 10.591 16.053 -0.4962 -0.1423 0.2791 +33951POPC H13R 1523 4.191 10.540 16.124 0.8324 1.3177 0.0750 +33951POPC H13S 1524 4.191 10.651 15.991 -0.4462 -1.5761 -1.1338 +33951POPC C214 1525 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3.118 9.470 16.547 -0.0271 -0.6012 1.5029 +33951POPC C314 1574 3.263 9.435 16.702 -0.7907 0.1385 0.1355 +33951POPC H14X 1575 3.238 9.524 16.763 0.4279 -0.0104 0.9003 +33951POPC H14Y 1576 3.372 9.420 16.718 -1.2404 -1.7068 1.8400 +33951POPC C315 1577 3.196 9.308 16.765 0.5975 -0.9420 -0.4700 +33951POPC H15X 1578 3.249 9.271 16.855 0.2706 2.3842 1.2402 +33951POPC H15Y 1579 3.201 9.231 16.684 -0.9811 -0.2262 -1.2860 +33951POPC C316 1580 3.052 9.340 16.801 -0.0134 0.0278 0.0502 +33951POPC H16X 1581 2.995 9.383 16.715 -2.6861 2.0562 2.6417 +33951POPC H16Y 1582 3.038 9.411 16.886 1.1223 0.3603 -0.0224 +33951POPC H16Z 1583 2.993 9.248 16.819 -3.7225 2.1437 -0.2220 +33952POPC N 1584 3.728 0.407 14.940 -0.2849 -0.3550 0.5157 +33952POPC C12 1585 3.839 0.483 15.009 -0.0965 0.1849 0.1296 +33952POPC H12A 1586 3.816 0.469 15.114 1.7482 0.5802 0.6230 +33952POPC H12B 1587 3.841 0.588 14.987 3.3196 0.7467 2.2744 +33952POPC C13 1588 3.746 0.402 14.794 0.2902 -0.4429 -0.8310 +33952POPC H13A 1589 3.657 0.375 14.739 0.8522 2.2273 -3.3186 +33952POPC H13B 1590 3.761 0.505 14.763 0.0183 -0.3387 -0.6171 +33952POPC H13C 1591 3.832 0.342 14.766 -0.3337 -2.4247 1.2162 +33952POPC C14 1592 3.727 0.272 14.998 0.3385 0.7414 -0.0843 +33952POPC H14A 1593 3.659 0.205 14.947 0.0731 -0.3539 1.6451 +33952POPC H14B 1594 3.826 0.231 15.008 -0.2544 -0.3148 1.7649 +33952POPC H14C 1595 3.684 0.277 15.097 -1.9896 0.3559 -1.0122 +33952POPC C15 1596 3.598 0.485 14.975 -0.5877 -0.5514 -0.2726 +33952POPC H15A 1597 3.576 0.485 15.081 -2.3888 -1.7534 -0.6034 +33952POPC H15B 1598 3.509 0.437 14.938 -0.8486 -0.3181 0.0471 +33952POPC H15C 1599 3.595 0.586 14.938 -1.9589 -0.4074 0.1627 +33952POPC C11 1600 3.977 0.431 14.981 -0.5588 -0.3798 0.1030 +33952POPC H11A 1601 3.975 0.320 14.980 1.0505 -0.4535 -1.8378 +33952POPC H11B 1602 4.049 0.463 15.058 -1.5059 1.3461 0.3289 +33952POPC P 1603 4.027 0.630 14.814 0.3580 0.3347 -0.0624 +33952POPC O13 1604 3.893 0.671 14.752 0.5159 0.0293 0.2378 +33952POPC O14 1605 4.152 0.672 14.741 0.1650 0.0783 -0.3985 +33952POPC O12 1606 4.026 0.474 14.851 -0.1409 -0.1638 -0.1988 +33952POPC O11 1607 4.034 0.695 14.964 0.7071 -0.3833 0.1425 +33952POPC C1 1608 4.021 0.838 14.969 0.9452 0.2841 0.3931 +33952POPC HA 1609 3.914 0.864 14.951 0.3240 -1.7439 0.8670 +33952POPC HB 1610 4.087 0.888 14.894 0.9162 -1.8988 -1.1841 +33952POPC C2 1611 4.074 0.893 15.102 -0.1322 0.3044 -0.1686 +33952POPC HS 1612 4.183 0.875 15.103 -0.4549 -1.9806 -0.6838 +33952POPC O21 1613 4.012 0.830 15.205 0.4424 0.1031 -0.2888 +33952POPC C21 1614 4.061 0.720 15.252 -0.0087 -0.1184 -0.3694 +33952POPC O22 1615 4.173 0.680 15.233 0.1203 0.5760 0.5545 +33952POPC C22 1616 3.958 0.658 15.347 -1.0662 0.9104 0.2555 +33952POPC H2R 1617 3.921 0.573 15.285 2.6534 -0.3198 -0.5468 +33952POPC H2S 1618 3.877 0.727 15.378 -0.3632 1.1474 1.6421 +33952POPC C3 1619 4.055 1.052 15.111 -0.4195 -0.1957 -0.1384 +33952POPC HX 1620 3.947 1.072 15.126 -0.6256 -1.8761 0.9195 +33952POPC HY 1621 4.089 1.091 15.013 0.9894 -0.4813 0.2089 +33952POPC O31 1622 4.151 1.109 15.205 0.0824 0.2283 -0.5295 +33952POPC C31 1623 4.105 1.161 15.319 0.6300 -0.6505 0.4356 +33952POPC O32 1624 3.987 1.178 15.346 -0.1787 -0.1817 -0.0814 +33952POPC C32 1625 4.230 1.201 15.400 0.0995 -0.8522 0.2336 +33952POPC H2X 1626 4.319 1.194 15.334 0.8510 -0.5164 1.1702 +33952POPC H2Y 1627 4.239 1.127 15.482 -1.1076 -1.6221 -0.3105 +33952POPC C23 1628 4.016 0.597 15.475 -0.3002 -0.0692 -0.2880 +33952POPC H3R 1629 4.091 0.519 15.449 -1.2063 -1.1515 0.2990 +33952POPC H3S 1630 3.943 0.540 15.536 -1.0266 1.8301 0.7242 +33952POPC C24 1631 4.093 0.695 15.577 -0.8319 0.0081 -0.7304 +33952POPC H4R 1632 4.188 0.722 15.526 -0.1192 -0.8933 0.0915 +33952POPC H4S 1633 4.117 0.636 15.668 -1.1334 -0.5974 -1.0362 +33952POPC C25 1634 4.017 0.820 15.601 0.3782 -0.2211 -0.1340 +33952POPC H5R 1635 3.909 0.798 15.614 -0.0365 1.1491 -1.1501 +33952POPC H5S 1636 4.020 0.891 15.516 -1.0844 -0.1716 -0.1643 +33952POPC C26 1637 4.048 0.893 15.733 0.2115 -0.9069 -0.7779 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H17S 1670 3.980 1.694 16.555 -0.0014 -1.2421 0.3000 +33952POPC C218 1671 3.797 1.663 16.656 -0.1203 -0.1633 0.8295 +33952POPC H18R 1672 3.867 1.644 16.740 0.4881 1.1616 0.6485 +33952POPC H18S 1673 3.712 1.591 16.650 1.1849 -1.6346 -3.2379 +33952POPC H18T 1674 3.762 1.769 16.656 1.6665 0.4650 -0.2795 +33952POPC C33 1675 4.218 1.345 15.445 -0.1472 0.0898 -0.1173 +33952POPC H3X 1676 4.134 1.359 15.517 1.3850 -0.5910 1.8724 +33952POPC H3Y 1677 4.216 1.402 15.349 0.9434 -0.5888 -0.5655 +33952POPC C34 1678 4.342 1.378 15.526 -0.8778 -0.4458 -0.0422 +33952POPC H4X 1679 4.434 1.343 15.475 0.1101 -1.0245 2.0283 +33952POPC H4Y 1680 4.336 1.331 15.627 -0.8693 -0.5304 -0.0815 +33952POPC C35 1681 4.353 1.528 15.562 0.2863 0.5765 -0.8434 +33952POPC H5X 1682 4.258 1.561 15.608 0.6272 2.1445 -1.1810 +33952POPC H5Y 1683 4.361 1.592 15.471 0.8941 -1.2765 -2.1650 +33952POPC C36 1684 4.456 1.559 15.672 -0.2399 0.2626 -0.0898 +33952POPC H6X 1685 4.472 1.669 15.677 1.7404 -0.0262 1.3067 +33952POPC H6Y 1686 4.555 1.519 15.640 -0.9835 -0.9974 -0.8863 +33952POPC C37 1687 4.404 1.524 15.813 0.7429 -0.2031 0.7862 +33952POPC H7X 1688 4.385 1.415 15.816 -0.2835 -0.0885 -0.5378 +33952POPC H7Y 1689 4.306 1.576 15.810 0.8126 -0.0256 1.4028 +33952POPC C38 1690 4.495 1.566 15.919 -0.5028 -0.0979 -0.1582 +33952POPC H8X 1691 4.511 1.675 15.905 -0.2505 -0.2257 -0.8982 +33952POPC H8Y 1692 4.597 1.523 15.908 -0.6247 -0.2152 -0.8569 +33952POPC C39 1693 4.417 1.558 16.047 -0.0160 0.1025 0.0620 +33952POPC H9X 1694 4.414 1.454 16.086 -2.8801 -0.8219 -2.3099 +33952POPC H9Y 1695 4.317 1.604 16.033 0.5026 1.9425 1.8793 +33952POPC C310 1696 4.479 1.635 16.163 0.8047 -0.0232 0.3067 +33952POPC H10X 1697 4.480 1.741 16.129 -0.0385 0.0842 0.6050 +33952POPC H10Y 1698 4.585 1.609 16.183 0.1425 -1.2184 2.5264 +33952POPC C311 1699 4.399 1.637 16.293 0.3123 0.2922 0.1051 +33952POPC H11X 1700 4.380 1.533 16.325 -3.7572 1.0200 0.5491 +33952POPC H11Y 1701 4.299 1.685 16.291 -0.3073 -0.9676 -0.1591 +33952POPC C312 1702 4.468 1.696 16.413 0.0368 -0.8342 0.4780 +33952POPC H12X 1703 4.488 1.800 16.378 -0.5920 -1.2362 -1.1509 +33952POPC H12Y 1704 4.562 1.640 16.435 0.9893 0.0542 -1.0954 +33952POPC C313 1705 4.378 1.703 16.536 0.1027 0.9185 0.0766 +33952POPC H13X 1706 4.284 1.760 16.516 -0.8562 -0.8488 -0.6663 +33952POPC H13Y 1707 4.446 1.745 16.614 0.3081 0.1335 0.3251 +33952POPC C314 1708 4.329 1.572 16.605 -0.3784 -0.4553 -0.0791 +33952POPC H14X 1709 4.401 1.488 16.589 -0.3594 -0.4318 -0.1141 +33952POPC H14Y 1710 4.235 1.536 16.557 -0.9958 1.0347 -0.0312 +33952POPC C315 1711 4.330 1.585 16.760 0.2757 0.2107 -0.0875 +33952POPC H15X 1712 4.432 1.614 16.791 -0.6139 0.6942 2.7619 +33952POPC H15Y 1713 4.305 1.480 16.787 1.7203 0.1025 0.9387 +33952POPC C316 1714 4.227 1.674 16.826 0.3275 -0.6026 0.0195 +33952POPC H16X 1715 4.253 1.779 16.802 0.2342 -0.9477 -1.7307 +33952POPC H16Y 1716 4.231 1.676 16.937 1.8542 1.0867 -0.0219 +33952POPC H16Z 1717 4.130 1.662 16.772 1.0338 0.4322 -1.5522 +33953POPC N 1718 6.336 11.405 14.920 -0.2023 0.1428 -0.4131 +33953POPC C12 1719 6.349 11.294 15.030 -0.6413 -0.6137 -0.6269 +33953POPC H12A 1720 6.371 11.198 14.985 3.1556 -0.1101 -0.0993 +33953POPC H12B 1721 6.250 11.291 15.074 -0.7545 -3.7733 -0.8695 +33953POPC C13 1722 6.322 11.546 14.965 0.2709 -0.1241 -0.0947 +33953POPC H13A 1723 6.227 11.564 15.013 0.6513 -0.1570 0.6935 +33953POPC H13B 1724 6.397 11.573 15.038 1.2113 -2.1910 -0.2028 +33953POPC H13C 1725 6.337 11.619 14.887 -1.6564 1.3866 0.8732 +33953POPC C14 1726 6.467 11.392 14.840 1.2893 -0.5505 -0.1148 +33953POPC H14A 1727 6.468 11.296 14.791 0.9144 0.3399 -1.9377 +33953POPC H14B 1728 6.470 11.460 14.757 -1.0903 -0.0778 0.1110 +33953POPC H14C 1729 6.553 11.397 14.905 2.2255 -0.3123 -1.3349 +33953POPC C15 1730 6.219 11.377 14.832 -0.4753 0.2598 -0.7606 +33953POPC H15A 1731 6.215 11.278 14.791 -2.3619 -0.7210 1.5316 +33953POPC H15B 1732 6.206 11.455 14.758 -2.0978 1.4278 0.6589 +33953POPC H15C 1733 6.126 11.377 14.888 -0.6571 -2.5497 -0.9180 +33953POPC C11 1734 6.459 11.301 15.141 -0.0703 0.4952 0.2921 +33953POPC H11A 1735 6.441 11.210 15.201 -2.5895 -0.8119 -2.1962 +33953POPC H11B 1736 6.440 11.397 15.195 -0.8366 1.1714 -1.1239 +33953POPC P 1737 6.674 11.174 15.038 0.2564 0.1806 0.3638 +33953POPC O13 1738 6.786 11.229 14.952 0.3354 -0.5683 -0.0317 +33953POPC O14 1739 6.588 11.073 14.978 0.3630 -0.7010 -0.4457 +33953POPC O12 1740 6.592 11.300 15.080 0.0836 0.1098 -0.5055 +33953POPC O11 1741 6.728 11.115 15.167 -0.5861 -0.3586 0.3450 +33953POPC C1 1742 6.836 11.176 15.241 -0.0564 0.2938 -0.2061 +33953POPC HA 1743 6.853 11.280 15.207 -1.5786 0.6538 0.0569 +33953POPC HB 1744 6.936 11.128 15.246 -1.0108 -2.1333 -2.4065 +33953POPC C2 1745 6.799 11.181 15.396 0.2780 -0.7105 0.0016 +33953POPC HS 1746 6.860 11.268 15.430 2.2015 -2.3094 0.8252 +33953POPC O21 1747 6.841 11.063 15.468 -0.4915 -0.1489 0.5726 +33953POPC C21 1748 6.966 11.064 15.510 0.2067 -0.3965 0.0275 +33953POPC O22 1749 7.040 11.162 15.513 0.2026 -0.6241 -0.2945 +33953POPC C22 1750 6.989 10.921 15.572 -0.0854 0.2575 -0.1247 +33953POPC H2R 1751 7.098 10.898 15.571 -0.2884 -1.8027 3.7760 +33953POPC H2S 1752 6.942 10.843 15.509 0.2612 -0.6466 0.7052 +33953POPC C3 1753 6.652 11.222 15.423 0.2388 0.7575 0.0362 +33953POPC HX 1754 6.581 11.147 15.382 0.9982 0.1914 -0.2598 +33953POPC HY 1755 6.640 11.320 15.372 0.4306 0.2573 -0.9797 +33953POPC O31 1756 6.633 11.243 15.564 0.0928 0.3396 -0.5325 +33953POPC C31 1757 6.505 11.294 15.588 -0.7570 -0.1176 -0.4894 +33953POPC O32 1758 6.423 11.298 15.503 -0.2984 -0.0202 0.4334 +33953POPC C32 1759 6.496 11.344 15.728 0.3020 0.0001 0.5728 +33953POPC H2X 1760 6.561 11.434 15.734 1.0101 -0.3721 -1.2096 +33953POPC H2Y 1761 6.529 11.261 15.794 -0.8116 -1.1330 -0.2500 +33953POPC C23 1762 6.948 10.910 15.725 -1.2183 -0.5236 0.3012 +33953POPC H3R 1763 6.838 10.920 15.740 -1.2031 0.7645 -0.2572 +33953POPC H3S 1764 6.987 11.002 15.775 -2.0009 -0.5920 1.0663 +33953POPC C24 1765 7.009 10.791 15.800 0.3253 -0.0383 0.1008 +33953POPC H4R 1766 7.120 10.788 15.808 0.3946 -1.7231 -1.0236 +33953POPC H4S 1767 6.984 10.689 15.764 1.7605 -1.8189 3.6492 +33953POPC C25 1768 6.960 10.790 15.945 0.0403 -0.4949 0.2733 +33953POPC H5R 1769 6.850 10.775 15.949 -0.4470 1.7235 -2.0691 +33953POPC H5S 1770 6.971 10.888 15.995 1.0516 -0.6436 0.3692 +33953POPC C26 1771 7.040 10.696 16.032 0.1976 -0.5324 -0.8533 +33953POPC H6R 1772 7.016 10.724 16.136 2.5808 2.8828 -1.0648 +33953POPC H6S 1773 7.150 10.709 16.016 0.0809 -0.7959 -2.0327 +33953POPC C27 1774 6.996 10.555 16.017 0.0317 0.0368 0.1586 +33953POPC H7R 1775 7.012 10.513 15.915 -0.7050 -1.5270 0.6488 +33953POPC H7S 1776 6.888 10.556 16.042 -0.1958 1.7777 -0.7785 +33953POPC C28 1777 7.072 10.456 16.109 -0.2413 -0.4940 0.7809 +33953POPC H8R 1778 7.085 10.505 16.208 -0.0014 -0.1471 0.5764 +33953POPC H8S 1779 7.173 10.437 16.069 0.6849 -1.0306 3.1993 +33953POPC C29 1780 7.006 10.318 16.109 0.1168 1.1084 0.4941 +33953POPC H91 1781 7.037 10.249 16.029 0.8319 1.2713 0.6314 +33953POPC C210 1782 6.920 10.260 16.192 0.2777 -0.2858 0.3486 +33953POPC H101 1783 6.884 10.160 16.163 1.3014 -0.3647 -0.7422 +33953POPC C211 1784 6.872 10.325 16.318 -0.2324 -0.1963 0.0367 +33953POPC H11R 1785 6.911 10.428 16.328 1.1221 -0.5996 -0.8362 +33953POPC H11S 1786 6.921 10.276 16.404 0.6250 -1.0295 -0.8913 +33953POPC C212 1787 6.720 10.348 16.338 -0.4375 -0.7790 0.1124 +33953POPC H12R 1788 6.689 10.440 16.284 0.6835 -0.0578 0.6508 +33953POPC H12S 1789 6.726 10.373 16.446 2.8202 0.6487 -0.2941 +33953POPC C213 1790 6.628 10.229 16.321 -0.2735 -0.3124 0.0602 +33953POPC H13R 1791 6.669 10.151 16.389 2.8054 0.8316 -0.3399 +33953POPC H13S 1792 6.633 10.199 16.214 -1.5748 -3.0536 0.6725 +33953POPC C214 1793 6.483 10.263 16.346 0.7813 0.6224 0.2784 +33953POPC H14R 1794 6.418 10.179 16.316 2.4509 -0.2566 -1.0468 +33953POPC H14S 1795 6.474 10.356 16.287 0.2277 0.4184 0.0401 +33953POPC C215 1796 6.454 10.290 16.498 -0.1206 -0.0383 0.3069 +33953POPC H15R 1797 6.355 10.338 16.515 -0.1383 1.0514 -2.3916 +33953POPC H15S 1798 6.525 10.364 16.542 -0.0481 1.5254 -2.2518 +33953POPC C216 1799 6.455 10.151 16.572 0.1173 -0.1724 -0.0378 +33953POPC H16R 1800 6.536 10.086 16.530 0.5867 0.6832 -0.4990 +33953POPC H16S 1801 6.362 10.099 16.543 1.1194 -0.8186 -2.3399 +33953POPC C217 1802 6.475 10.173 16.726 -0.1049 -0.2515 0.2337 +33953POPC H17R 1803 6.572 10.224 16.746 -0.2946 0.4342 -0.5229 +33953POPC H17S 1804 6.475 10.075 16.779 0.8843 -0.3142 0.1356 +33953POPC C218 1805 6.373 10.261 16.789 0.2601 -0.4460 -0.7254 +33953POPC H18R 1806 6.405 10.298 16.889 -0.8469 -0.0952 -0.4905 +33953POPC H18S 1807 6.276 10.212 16.809 0.0532 0.1903 -0.1272 +33953POPC H18T 1808 6.360 10.354 16.729 2.2674 -1.6003 -3.1919 +33953POPC C33 1809 6.359 11.406 15.768 0.4809 0.1637 -0.2394 +33953POPC H3X 1810 6.277 11.330 15.762 0.9422 -0.2294 -2.7853 +33953POPC H3Y 1811 6.339 11.495 15.705 -0.9882 1.0020 1.3266 +33953POPC C34 1812 6.366 11.459 15.914 0.0140 -0.0428 0.2055 +33953POPC H4X 1813 6.270 11.512 15.935 -0.3910 -1.5021 2.2969 +33953POPC H4Y 1814 6.436 11.546 15.917 -1.9233 1.6017 0.1302 +33953POPC C35 1815 6.401 11.363 16.021 0.8845 0.4043 0.2019 +33953POPC H5X 1816 6.495 11.306 16.002 0.0420 -0.4988 -1.4541 +33953POPC H5Y 1817 6.326 11.281 16.024 0.9731 0.3476 1.0888 +33953POPC C36 1818 6.396 11.432 16.156 -0.4554 0.5192 0.4279 +33953POPC H6X 1819 6.294 11.475 16.155 -2.1333 -2.9550 2.0175 +33953POPC H6Y 1820 6.465 11.518 16.164 -1.1654 1.1503 -0.0822 +33953POPC C37 1821 6.411 11.342 16.274 0.2472 -0.1805 -0.3047 +33953POPC H7X 1822 6.400 11.408 16.363 1.8728 -1.8774 1.2401 +33953POPC H7Y 1823 6.507 11.287 16.271 0.0203 -0.5700 -3.0818 +33953POPC C38 1824 6.294 11.249 16.292 -0.5368 0.4810 0.1507 +33953POPC H8X 1825 6.288 11.184 16.202 -0.0015 1.9559 -0.9968 +33953POPC H8Y 1826 6.205 11.315 16.287 -0.3345 0.7471 0.0901 +33953POPC C39 1827 6.302 11.174 16.426 0.3759 -0.6320 0.3372 +33953POPC H9X 1828 6.323 11.231 16.519 -0.0019 -3.0031 1.9651 +33953POPC H9Y 1829 6.380 11.096 16.435 0.5621 -0.6993 -1.5386 +33953POPC C310 1830 6.173 11.087 16.435 0.2476 -0.1228 -0.7775 +33953POPC H10X 1831 6.160 11.034 16.338 0.9146 -0.1406 -0.8634 +33953POPC H10Y 1832 6.084 11.147 16.462 1.2230 0.3262 1.6977 +33953POPC C311 1833 6.183 10.978 16.542 -0.0301 -0.2349 -0.5095 +33953POPC H11X 1834 6.199 11.025 16.642 0.5351 -0.6960 -0.3792 +33953POPC H11Y 1835 6.268 10.911 16.518 -0.3380 0.0365 -2.5039 +33953POPC C312 1836 6.059 10.888 16.533 0.3978 0.9918 -0.4090 +33953POPC H12X 1837 6.073 10.796 16.593 -0.5753 -0.6385 -2.5444 +33953POPC H12Y 1838 6.060 10.849 16.429 -1.0122 -0.4877 0.0960 +33953POPC C313 1839 5.924 10.957 16.569 0.1729 -0.1850 0.1171 +33953POPC H13X 1840 5.841 10.887 16.595 0.1445 0.6885 2.7328 +33953POPC H13Y 1841 5.897 11.025 16.485 0.6196 1.8020 1.4922 +33953POPC C314 1842 5.935 11.043 16.694 -0.2366 0.1588 0.6121 +33953POPC H14X 1843 5.998 11.133 16.681 -1.2990 1.1196 1.8061 +33953POPC H14Y 1844 5.988 10.985 16.773 0.2221 -0.4697 -0.1440 +33953POPC C315 1845 5.792 11.083 16.751 -0.0930 -1.1241 -0.0869 +33953POPC H15X 1846 5.728 10.994 16.769 -2.1135 0.2481 -0.1491 +33953POPC H15Y 1847 5.740 11.130 16.665 1.5309 0.1247 -0.4186 +33953POPC C316 1848 5.798 11.161 16.886 -0.9903 0.5388 -0.3343 +33953POPC H16X 1849 5.882 11.233 16.883 0.4465 -1.0937 -1.6253 +33953POPC H16Y 1850 5.819 11.089 16.968 -2.8112 0.2995 -0.0338 +33953POPC H16Z 1851 5.708 11.218 16.917 0.2569 1.6399 1.4201 +33954POPC N 1852 11.028 4.148 14.498 -0.2815 0.0035 0.0508 +33954POPC C12 1853 11.154 4.185 14.573 0.0369 0.7609 0.4804 +33954POPC H12A 1854 11.141 4.283 14.615 1.6378 -0.1275 3.3274 +33954POPC H12B 1855 11.242 4.187 14.510 -0.6945 0.7038 -0.5871 +33954POPC C13 1856 11.028 4.006 14.442 0.7251 -0.6232 -0.1878 +33954POPC H13A 1857 11.084 3.996 14.351 0.1699 -2.1001 -0.4102 +33954POPC H13B 1858 11.063 3.932 14.513 0.0468 -1.2605 -0.4911 +33954POPC H13C 1859 10.928 3.983 14.406 0.3764 0.4595 0.0532 +33954POPC C14 1860 10.913 4.173 14.594 -0.0943 0.0160 0.4859 +33954POPC H14A 1861 10.911 4.277 14.623 0.9636 0.4760 -1.0155 +33954POPC H14B 1862 10.814 4.142 14.564 0.4615 -0.5342 -0.8472 +33954POPC H14C 1863 10.935 4.119 14.685 -0.3128 -0.5931 0.1831 +33954POPC C15 1864 11.006 4.240 14.385 -0.4840 -0.1696 0.0707 +33954POPC H15A 1865 10.997 4.345 14.407 0.2752 0.7640 -3.4635 +33954POPC H15B 1866 10.908 4.220 14.345 -0.4107 2.0144 -1.3183 +33954POPC H15C 1867 11.091 4.230 14.319 -1.3771 0.4801 -1.2034 +33954POPC C11 1868 11.186 4.086 14.695 -0.3794 0.9666 0.5934 +33954POPC H11A 1869 11.295 4.096 14.717 -0.7388 -0.2593 3.3553 +33954POPC H11B 1870 11.171 3.981 14.664 0.5527 0.7702 0.7884 +33954POPC P 1871 11.146 4.197 14.923 -0.1840 -0.5414 0.3085 +33954POPC O13 1872 11.025 4.219 15.007 -0.2353 0.7702 0.1437 +33954POPC O14 1873 11.197 4.320 14.855 0.7827 0.3926 -0.5673 +33954POPC O12 1874 11.103 4.097 14.809 -0.2434 -0.2030 0.8469 +33954POPC O11 1875 11.262 4.125 15.007 0.5076 0.6670 -0.4995 +33954POPC C1 1876 11.270 3.981 15.026 0.4578 0.1825 0.0963 +33954POPC HA 1877 11.338 3.934 14.952 0.4027 1.9228 -1.1334 +33954POPC HB 1878 11.167 3.939 15.031 0.9198 -0.8397 1.2975 +33954POPC C2 1879 11.339 3.955 15.160 0.7787 -0.6667 0.2370 +33954POPC HS 1880 11.369 3.849 15.171 0.3090 -0.9215 -0.7670 +33954POPC O21 1881 11.241 3.988 15.264 -0.0994 -0.4752 -0.7033 +33954POPC C21 1882 11.176 3.876 15.321 0.2830 0.3098 -0.1079 +33954POPC O22 1883 11.199 3.764 15.294 0.4210 -0.3745 0.2811 +33954POPC C22 1884 11.075 3.917 15.428 -0.1801 0.4235 -0.5425 +33954POPC H2R 1885 10.990 3.968 15.377 -0.3295 0.4060 -0.3121 +33954POPC H2S 1886 11.127 3.984 15.499 0.8440 -2.0585 1.1678 +33954POPC C3 1887 11.470 4.029 15.169 -0.3286 -0.4296 0.7664 +33954POPC HX 1888 11.438 4.135 15.158 0.8497 -0.1180 0.2030 +33954POPC HY 1889 11.528 4.008 15.077 -0.2993 0.0002 0.6855 +33954POPC O31 1890 11.544 3.998 15.290 -0.5836 -0.6934 0.2435 +33954POPC C31 1891 11.513 4.077 15.394 -0.2532 0.6750 0.1192 +33954POPC O32 1892 11.440 4.172 15.404 0.4114 0.3402 0.2252 +33954POPC C32 1893 11.606 4.021 15.513 -0.9120 0.5369 0.7854 +33954POPC H2X 1894 11.613 4.102 15.588 -0.8460 -0.6196 2.0671 +33954POPC H2Y 1895 11.705 3.998 15.468 -0.9356 0.4885 0.7573 +33954POPC C23 1896 11.005 3.791 15.490 -0.3130 -0.2677 -0.4177 +33954POPC H3R 1897 11.074 3.732 15.554 -0.3089 -0.6630 -0.7831 +33954POPC H3S 1898 10.978 3.723 15.406 -0.3476 -1.6561 0.6833 +33954POPC C24 1899 10.879 3.815 15.567 -0.1206 0.5256 -0.1262 +33954POPC H4R 1900 10.818 3.866 15.490 -0.8675 -1.4742 -0.9433 +33954POPC H4S 1901 10.892 3.889 15.649 -0.2444 -1.2455 1.5631 +33954POPC C25 1902 10.800 3.686 15.609 -0.5105 -0.2149 -0.2250 +33954POPC H5R 1903 10.864 3.635 15.685 0.1629 0.4392 -0.3439 +33954POPC H5S 1904 10.795 3.609 15.528 0.4588 -1.8757 1.2158 +33954POPC C26 1905 10.669 3.714 15.683 0.3435 -0.7418 0.0262 +33954POPC H6R 1906 10.603 3.625 15.689 0.8118 -1.1097 -0.1779 +33954POPC H6S 1907 10.609 3.797 15.640 -0.3064 -0.3713 1.5904 +33954POPC C27 1908 10.699 3.756 15.823 -0.3270 -0.3938 -0.1453 +33954POPC H7R 1909 10.782 3.829 15.808 0.0277 -0.3806 1.6442 +33954POPC H7S 1910 10.755 3.681 15.882 1.2742 -0.7579 -2.0657 +33954POPC C28 1911 10.580 3.803 15.905 -0.2628 0.3793 -0.0067 +33954POPC H8R 1912 10.507 3.720 15.904 -0.5845 0.6055 -2.3867 +33954POPC H8S 1913 10.537 3.894 15.859 1.2730 1.6411 0.9202 +33954POPC C29 1914 10.610 3.845 16.049 -0.0635 0.0970 0.4207 +33954POPC H91 1915 10.620 3.951 16.076 0.7752 0.2488 -0.4247 +33954POPC C210 1916 10.637 3.764 16.153 -0.5176 -0.3363 -0.2825 +33954POPC H101 1917 10.686 3.811 16.240 1.7833 1.3266 -2.3471 +33954POPC C211 1918 10.635 3.606 16.164 0.1416 -1.4974 0.1343 +33954POPC H11R 1919 10.602 3.554 16.071 0.1305 -1.5586 0.1728 +33954POPC H11S 1920 10.566 3.577 16.245 -1.0907 -0.5130 -0.5232 +33954POPC C212 1921 10.781 3.551 16.196 -0.0166 -0.1763 -0.5264 +33954POPC H12R 1922 10.838 3.576 16.104 0.1944 0.9565 -0.1115 +33954POPC H12S 1923 10.784 3.441 16.205 -0.2377 -0.1063 0.4808 +33954POPC C213 1924 10.845 3.602 16.323 -0.4012 0.1853 -0.5960 +33954POPC H13R 1925 10.882 3.704 16.298 -2.3251 1.1930 0.4023 +33954POPC H13S 1926 10.931 3.533 16.338 1.3473 2.3234 -0.1504 +33954POPC C214 1927 10.765 3.587 16.447 0.2826 0.0369 0.0261 +33954POPC H14R 1928 10.691 3.504 16.455 0.0079 0.3520 0.8410 +33954POPC H14S 1929 10.699 3.674 16.465 -1.1663 -0.7805 -1.1107 +33954POPC C215 1930 10.858 3.577 16.571 0.2350 0.7763 0.0017 +33954POPC H15R 1931 10.927 3.491 16.571 -1.5372 -0.8734 3.3109 +33954POPC H15S 1932 10.797 3.552 16.661 -1.5152 -2.1050 -1.8495 +33954POPC C216 1933 10.918 3.718 16.610 0.0364 0.4068 -0.1108 +33954POPC H16R 1934 10.826 3.778 16.627 0.2227 0.8346 -0.5851 +33954POPC H16S 1935 10.975 3.766 16.528 -1.2847 1.2617 -0.5583 +33954POPC C217 1936 11.002 3.717 16.744 0.9252 0.3059 0.8967 +33954POPC H17R 1937 11.087 3.788 16.753 2.0590 -0.9702 0.5690 +33954POPC H17S 1938 11.045 3.615 16.735 0.4247 0.1609 -0.1104 +33954POPC C218 1939 10.904 3.710 16.865 -0.7064 0.1105 0.1405 +33954POPC H18R 1940 10.971 3.668 16.943 0.3305 2.2759 0.4882 +33954POPC H18S 1941 10.819 3.640 16.848 -0.7070 -0.4011 1.9506 +33954POPC H18T 1942 10.878 3.815 16.890 -0.9145 0.4679 -1.4623 +33954POPC C33 1943 11.557 3.896 15.586 0.3290 -0.1365 -0.4531 +33954POPC H3X 1944 11.647 3.831 15.600 -1.0059 -1.8563 0.5307 +33954POPC H3Y 1945 11.493 3.829 15.526 2.5156 -1.7806 -1.0955 +33954POPC C34 1946 11.513 3.918 15.729 -0.0847 0.1765 0.4540 +33954POPC H4X 1947 11.488 3.817 15.768 2.2317 -0.0417 1.5674 +33954POPC H4Y 1948 11.421 3.979 15.721 0.5378 0.9655 -1.3958 +33954POPC C35 1949 11.603 3.996 15.824 -0.6640 -0.2116 -0.0536 +33954POPC H5X 1950 11.607 4.105 15.804 2.0588 -0.1772 0.2875 +33954POPC H5Y 1951 11.708 3.968 15.799 -0.6921 -1.4482 1.1309 +33954POPC C36 1952 11.574 3.975 15.970 -0.1065 0.1208 0.3165 +33954POPC H6X 1953 11.550 3.870 15.995 1.5033 -0.4302 -0.2976 +33954POPC H6Y 1954 11.489 4.041 15.995 0.2932 0.0668 1.8929 +33954POPC C37 1955 11.695 4.016 16.057 -0.3404 0.0219 -0.2858 +33954POPC H7X 1956 11.750 4.108 16.026 0.9164 -0.7422 -0.4099 +33954POPC H7Y 1957 11.779 3.943 16.056 0.1612 0.3164 3.5030 +33954POPC C38 1958 11.651 4.044 16.201 -0.3131 0.0775 0.2992 +33954POPC H8X 1959 11.574 3.973 16.237 -1.2054 0.8614 -0.0001 +33954POPC H8Y 1960 11.605 4.145 16.191 -0.0042 0.0217 -2.4386 +33954POPC C39 1961 11.764 4.063 16.302 1.2018 0.5864 0.2134 +33954POPC H9X 1962 11.827 4.153 16.284 0.7384 0.9804 0.5324 +33954POPC H9Y 1963 11.829 3.974 16.292 0.1337 -0.1311 -0.4578 +33954POPC C310 1964 11.709 4.087 16.446 -0.8984 0.6636 -0.1997 +33954POPC H10X 1965 11.807 4.095 16.498 0.5433 -0.6759 -2.5018 +33954POPC H10Y 1966 11.645 4.007 16.488 1.9749 -1.6883 0.0583 +33954POPC C311 1967 11.628 4.223 16.466 -0.2480 -0.5888 0.1949 +33954POPC H11X 1968 11.527 4.207 16.423 -0.2277 0.2060 -0.1730 +33954POPC H11Y 1969 11.684 4.302 16.410 -0.8180 -0.4625 -0.1988 +33954POPC C312 1970 11.636 4.262 16.613 -0.3084 0.2487 -0.4914 +33954POPC H12X 1971 11.739 4.264 16.654 0.2006 -1.8376 -1.4921 +33954POPC H12Y 1972 11.583 4.193 16.683 -1.6138 3.7587 2.2483 +33954POPC C313 1973 11.588 4.409 16.642 -0.6535 0.6470 0.7089 +33954POPC H13X 1974 11.481 4.417 16.614 -0.1267 1.0031 -1.4189 +33954POPC H13Y 1975 11.649 4.475 16.577 -1.2013 -0.5479 -1.0830 +33954POPC C314 1976 11.591 4.471 16.785 -0.2524 -0.1246 -0.0770 +33954POPC H14X 1977 11.690 4.440 16.824 -0.2040 0.0442 -0.0628 +33954POPC H14Y 1978 11.521 4.413 16.850 -0.0129 0.6115 0.8587 +33954POPC C315 1979 11.562 4.622 16.795 -0.5428 0.3997 -0.0491 +33954POPC H15X 1980 11.552 4.662 16.898 0.6943 -0.7944 0.5482 +33954POPC H15Y 1981 11.467 4.653 16.745 0.0601 0.8092 -0.9730 +33954POPC C316 1982 11.669 4.705 16.731 -1.1030 -0.2012 -0.1141 +33954POPC H16X 1983 11.660 4.724 16.621 -1.1675 -0.7835 -0.2150 +33954POPC H16Y 1984 11.770 4.667 16.756 -0.7321 0.4428 -0.6047 +33954POPC H16Z 1985 11.664 4.805 16.779 -1.5922 -0.5850 0.6583 +33955POPC N 1986 10.750 3.636 15.136 0.1667 0.6458 0.0428 +33955POPC C12 1987 10.705 3.522 15.224 0.0183 -0.6390 -0.0747 +33955POPC H12A 1988 10.773 3.512 15.308 0.8196 1.5909 -0.3976 +33955POPC H12B 1989 10.707 3.431 15.166 -1.1904 -1.0778 0.5323 +33955POPC C13 1990 10.892 3.616 15.100 0.0657 -0.5892 0.0698 +33955POPC H13A 1991 10.901 3.523 15.046 0.7955 -1.0590 0.9753 +33955POPC H13B 1992 10.932 3.696 15.040 -0.4272 -0.0154 0.4979 +33955POPC H13C 1993 10.958 3.609 15.185 0.7284 0.3541 -0.3532 +33955POPC C14 1994 10.669 3.653 15.017 -0.0291 -0.7727 0.6334 +33955POPC H14A 1995 10.689 3.750 14.974 -0.2012 -1.5424 -1.3217 +33955POPC H14B 1996 10.690 3.582 14.938 0.2130 0.5444 -0.5246 +33955POPC H14C 1997 10.564 3.649 15.042 -0.3971 0.6282 -0.5308 +33955POPC C15 1998 10.736 3.762 15.216 -0.0302 0.3063 -0.0744 +33955POPC H15A 1999 10.634 3.768 15.250 -0.2835 -1.3541 -0.4540 +33955POPC H15B 2000 10.770 3.846 15.158 -0.3600 -0.7431 -1.8536 +33955POPC H15C 2001 10.796 3.758 15.306 -0.4734 1.9574 0.3291 +33955POPC C11 2002 10.561 3.528 15.297 -0.9474 0.7237 1.3789 +33955POPC H11A 2003 10.554 3.622 15.356 0.1161 0.5473 1.8162 +33955POPC H11B 2004 10.566 3.449 15.375 -4.4979 -2.1287 -0.9820 +33955POPC P 2005 10.323 3.591 15.219 0.5196 0.3870 0.0075 +33955POPC O13 2006 10.212 3.540 15.137 0.2146 0.4817 -0.7582 +33955POPC O14 2007 10.369 3.726 15.188 -0.1406 -0.3984 -0.2121 +33955POPC O12 2008 10.450 3.494 15.220 0.8260 0.1283 0.7737 +33955POPC O11 2009 10.277 3.598 15.368 -0.5057 0.6743 0.2522 +33955POPC C1 2010 10.198 3.488 15.427 -0.0158 -0.1145 -0.2237 +33955POPC HA 2011 10.256 3.393 15.430 0.6113 0.2793 0.5993 +33955POPC HB 2012 10.096 3.494 15.384 0.0073 2.2307 -0.0420 +33955POPC C2 2013 10.184 3.499 15.584 0.2660 -0.8175 -0.2905 +33955POPC HS 2014 10.171 3.395 15.619 -0.2323 -0.7009 -0.1243 +33955POPC O21 2015 10.069 3.582 15.622 -0.1986 0.1837 0.6397 +33955POPC C21 2016 9.952 3.521 15.638 -0.3541 0.0599 0.2861 +33955POPC O22 2017 9.933 3.406 15.609 -0.0978 -0.0356 0.2457 +33955POPC C22 2018 9.852 3.611 15.696 0.2392 0.2587 0.2697 +33955POPC H2R 2019 9.802 3.660 15.609 -2.5949 0.3886 1.8607 +33955POPC H2S 2020 9.888 3.694 15.761 0.0094 0.7495 -0.2174 +33955POPC C3 2021 10.319 3.559 15.639 0.1752 -0.0313 -0.0660 +33955POPC HX 2022 10.344 3.650 15.581 0.4828 0.6145 1.0564 +33955POPC HY 2023 10.399 3.483 15.627 0.0354 -0.3359 0.8375 +33955POPC O31 2024 10.308 3.589 15.779 -0.4727 -0.2288 -0.0753 +33955POPC C31 2025 10.242 3.701 15.813 -0.1934 -0.0551 0.0625 +33955POPC O32 2026 10.215 3.786 15.729 0.4726 -0.0780 -0.0971 +33955POPC C32 2027 10.200 3.706 15.964 0.1032 0.0928 0.2201 +33955POPC H2X 2028 10.262 3.639 16.028 -0.5426 0.3342 1.1255 +33955POPC H2Y 2029 10.096 3.669 15.972 -0.5383 1.6334 -0.7888 +33955POPC C23 2030 9.753 3.533 15.785 0.0600 0.1192 -0.4650 +33955POPC H3R 2031 9.710 3.449 15.726 -4.7513 2.2014 -0.4432 +33955POPC H3S 2032 9.661 3.595 15.789 -0.6799 -0.9541 -0.3471 +33955POPC C24 2033 9.806 3.516 15.927 -0.0776 0.1378 -0.2420 +33955POPC H4R 2034 9.909 3.476 15.917 0.4386 1.3943 -0.0555 +33955POPC H4S 2035 9.739 3.443 15.979 -0.9679 0.6681 -0.6321 +33955POPC C25 2036 9.805 3.634 16.022 0.1268 -0.2895 0.1736 +33955POPC H5R 2037 9.701 3.670 16.036 0.6732 1.5397 -0.1813 +33955POPC H5S 2038 9.845 3.725 15.972 0.4146 -0.7434 -0.4436 +33955POPC C26 2039 9.867 3.599 16.158 0.2245 -1.0324 -0.2960 +33955POPC H6R 2040 9.854 3.679 16.234 -1.0879 -2.0227 0.5767 +33955POPC H6S 2041 9.976 3.581 16.150 0.1336 -1.0280 -1.7020 +33955POPC C27 2042 9.825 3.461 16.223 -0.5926 -0.1682 -0.0738 +33955POPC H7R 2043 9.887 3.384 16.174 0.5961 0.2497 0.7377 +33955POPC H7S 2044 9.717 3.445 16.199 0.1342 -2.5150 -2.1207 +33955POPC C28 2045 9.850 3.468 16.377 -0.5999 0.4776 0.0201 +33955POPC H8R 2046 9.777 3.396 16.420 -0.3163 1.0741 1.5746 +33955POPC H8S 2047 9.814 3.559 16.431 -2.4315 -0.6034 0.6893 +33955POPC C29 2048 9.989 3.428 16.421 -0.5666 -0.5182 0.0717 +33955POPC H91 2049 10.034 3.336 16.381 -0.1518 0.4833 -1.8688 +33955POPC C210 2050 10.067 3.498 16.500 0.1044 -0.3026 -0.6160 +33955POPC H101 2051 10.169 3.460 16.516 0.0320 -0.2678 -0.0367 +33955POPC C211 2052 10.033 3.632 16.569 0.5262 0.3625 1.0615 +33955POPC H11R 2053 9.961 3.603 16.648 -1.3133 -2.0247 -1.2663 +33955POPC H11S 2054 9.998 3.706 16.494 -1.4534 -1.4475 0.0422 +33955POPC C212 2055 10.146 3.697 16.628 -0.7493 0.2214 -0.5104 +33955POPC H12R 2056 10.119 3.802 16.654 0.2026 -0.1382 2.2082 +33955POPC H12S 2057 10.227 3.709 16.552 -0.6982 -0.3203 -0.5386 +33955POPC C213 2058 10.198 3.633 16.758 0.2745 0.4065 0.0037 +33955POPC H13R 2059 10.237 3.529 16.747 1.0739 0.8129 -1.1337 +33955POPC H13S 2060 10.113 3.630 16.830 2.0285 -1.6576 2.1936 +33955POPC C214 2061 10.294 3.724 16.832 -0.6838 -0.0583 0.5447 +33955POPC H14R 2062 10.249 3.813 16.881 1.8567 1.1576 0.8441 +33955POPC H14S 2063 10.381 3.761 16.775 -1.1509 1.2271 0.6327 +33955POPC C215 2064 10.364 3.644 16.942 -0.0351 -0.3288 -0.0639 +33955POPC H15R 2065 10.416 3.563 16.887 1.5258 1.0499 -0.7126 +33955POPC H15S 2066 10.294 3.600 17.017 3.2350 -2.8298 1.7666 +33955POPC C216 2067 10.463 3.735 17.011 -0.3331 0.4724 0.3567 +33955POPC H16R 2068 10.439 3.798 17.099 1.7469 1.3151 0.3687 +33955POPC H16S 2069 10.516 3.804 16.943 -0.3588 1.5671 1.4148 +33955POPC C217 2070 10.586 3.644 17.055 0.8473 -0.8092 0.1861 +33955POPC H17R 2071 10.630 3.585 16.971 0.3496 -1.1982 0.1909 +33955POPC H17S 2072 10.549 3.568 17.127 -0.5587 -0.1650 0.1581 +33955POPC C218 2073 10.689 3.732 17.133 0.1967 0.0690 0.1594 +33955POPC H18R 2074 10.763 3.656 17.167 0.4238 0.4852 0.6071 +33955POPC H18S 2075 10.636 3.786 17.214 -1.7875 0.4530 -1.3286 +33955POPC H18T 2076 10.744 3.808 17.073 1.9010 1.3132 3.0616 +33955POPC C33 2077 10.209 3.857 16.018 0.0126 -0.9397 0.0462 +33955POPC H3X 2078 10.140 3.925 15.963 0.3720 -1.4682 -1.1027 +33955POPC H3Y 2079 10.312 3.898 16.004 0.1562 -0.8082 1.3747 +33955POPC C34 2080 10.164 3.873 16.166 -0.4825 0.5486 -0.8419 +33955POPC H4X 2081 10.203 3.788 16.227 -4.0145 -1.1899 -0.7371 +33955POPC H4Y 2082 10.054 3.861 16.170 -0.8712 1.3558 -4.7587 +33955POPC C35 2083 10.203 4.009 16.226 -0.5747 0.2200 0.6199 +33955POPC H5X 2084 10.151 4.094 16.178 -0.0014 -0.1621 -0.7274 +33955POPC H5Y 2085 10.312 4.025 16.216 -0.2064 -2.9338 -2.3122 +33955POPC C36 2086 10.167 4.012 16.370 -0.2782 -0.6059 -0.1097 +33955POPC H6X 2087 10.199 3.920 16.425 -1.3672 -0.2905 1.1241 +33955POPC H6Y 2088 10.056 4.009 16.381 -0.2486 -0.4259 0.2631 +33955POPC C37 2089 10.229 4.138 16.435 -0.2163 0.0692 -0.2469 +33955POPC H7X 2090 10.187 4.224 16.379 1.0018 2.0200 1.6755 +33955POPC H7Y 2091 10.340 4.140 16.425 -0.2178 -0.6077 -0.4300 +33955POPC C38 2092 10.196 4.161 16.582 0.1092 -0.2584 -0.6348 +33955POPC H8X 2093 10.256 4.244 16.627 -3.5670 1.1771 2.0894 +33955POPC H8Y 2094 10.221 4.073 16.645 2.7283 1.1016 0.4299 +33955POPC C39 2095 10.050 4.191 16.612 0.2427 -0.5981 0.2217 +33955POPC H9X 2096 9.989 4.119 16.554 0.8247 -0.1340 -1.0052 +33955POPC H9Y 2097 10.022 4.295 16.583 0.3448 0.0647 2.3215 +33955POPC C310 2098 10.003 4.169 16.757 -0.0424 -0.3892 0.4909 +33955POPC H10X 2099 10.058 4.238 16.824 2.6500 -1.8298 -0.1297 +33955POPC H10Y 2100 10.030 4.066 16.790 2.0477 -0.3560 -0.9818 +33955POPC C311 2101 9.853 4.194 16.766 -0.0762 -0.4376 -0.4774 +33955POPC H11X 2102 9.802 4.115 16.707 0.8180 -2.6641 1.5430 +33955POPC H11Y 2103 9.836 4.292 16.716 -0.5823 -0.7430 -0.9108 +33955POPC C312 2104 9.802 4.204 16.910 0.0904 0.4511 -0.2444 +33955POPC H12X 2105 9.847 4.111 16.952 1.0205 -0.2369 -2.5949 +33955POPC H12Y 2106 9.691 4.200 16.905 0.1405 -1.0777 -0.7722 +33955POPC C313 2107 9.843 4.330 16.986 -0.0370 -0.1225 -0.5869 +33955POPC H13X 2108 9.791 4.410 16.930 -3.5273 0.5180 3.1065 +33955POPC H13Y 2109 9.954 4.339 16.977 -0.0137 0.3308 0.0767 +33955POPC C314 2110 9.791 4.331 17.132 0.1277 0.3859 0.8248 +33955POPC H14X 2111 9.816 4.243 17.197 -0.8344 -0.7857 -0.3383 +33955POPC H14Y 2112 9.680 4.331 17.131 0.1167 -0.0831 1.3228 +33955POPC C315 2113 9.833 4.456 17.208 -0.5087 0.1891 0.0835 +33955POPC H15X 2114 9.877 4.528 17.136 -0.1532 1.4913 1.5528 +33955POPC H15Y 2115 9.904 4.422 17.286 0.5306 2.1431 0.0472 +33955POPC C316 2116 9.721 4.504 17.293 0.1340 -0.3618 -0.6030 +33955POPC H16X 2117 9.673 4.433 17.363 1.1653 -0.4640 0.0132 +33955POPC H16Y 2118 9.642 4.546 17.226 -0.1140 -0.7527 -0.5593 +33955POPC H16Z 2119 9.759 4.588 17.355 0.0112 -0.4994 -0.3405 +33956POPC N 2120 8.023 1.336 14.715 0.1179 0.0160 -0.6530 +33956POPC C12 2121 8.031 1.228 14.822 -0.1687 0.5512 -0.0691 +33956POPC H12A 2122 7.971 1.260 14.906 -3.7848 0.1786 -2.2927 +33956POPC H12B 2123 8.131 1.227 14.862 0.3938 0.6776 -1.4318 +33956POPC C13 2124 8.078 1.287 14.588 -0.1686 -0.0821 -0.2755 +33956POPC H13A 2125 8.027 1.329 14.503 -2.0704 -0.5307 0.5974 +33956POPC H13B 2126 8.186 1.294 14.591 -0.2570 1.0796 0.6787 +33956POPC H13C 2127 8.068 1.180 14.583 1.2571 -0.2495 -0.0224 +33956POPC C14 2128 7.877 1.375 14.686 0.1309 0.5475 -0.3402 +33956POPC H14A 2129 7.818 1.410 14.769 -2.0382 0.0613 -1.5747 +33956POPC H14B 2130 7.883 1.451 14.609 0.9027 0.8890 0.0490 +33956POPC H14C 2131 7.814 1.293 14.655 3.0056 -2.4556 1.2135 +33956POPC C15 2132 8.095 1.461 14.755 0.6655 -0.3280 -0.2179 +33956POPC H15A 2133 8.047 1.547 14.710 -1.9125 -1.1100 0.8349 +33956POPC H15B 2134 8.198 1.449 14.724 0.3572 -3.2496 -0.4122 +33956POPC H15C 2135 8.108 1.488 14.859 1.1416 2.2036 -0.8719 +33956POPC C11 2136 7.974 1.087 14.792 0.8638 -0.8043 0.3549 +33956POPC H11A 2137 7.887 1.092 14.723 0.9755 -1.1531 0.1876 +33956POPC H11B 2138 7.937 1.060 14.893 0.2088 4.9796 1.9750 +33956POPC P 2139 8.181 0.929 14.814 -0.2037 0.1728 0.0209 +33956POPC O13 2140 8.291 0.909 14.714 0.3072 0.1095 0.0701 +33956POPC O14 2141 8.127 0.807 14.877 0.1590 0.4251 0.0753 +33956POPC O12 2142 8.067 1.003 14.731 -0.1779 0.4350 -0.0362 +33956POPC O11 2143 8.225 1.039 14.926 -1.1090 0.1072 0.2335 +33956POPC C1 2144 8.288 0.993 15.055 -0.5052 0.5187 0.8435 +33956POPC HA 2145 8.385 1.047 15.064 0.4494 -0.4852 -2.0597 +33956POPC HB 2146 8.322 0.887 15.052 -0.9916 0.3644 0.7999 +33956POPC C2 2147 8.190 1.017 15.170 -0.0161 -0.4496 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H11Y 2773 7.108 0.632 16.881 -0.0821 -1.8652 3.9771 +33960POPC C312 2774 7.310 0.588 16.963 0.5147 0.6709 -0.1793 +33960POPC H12X 2775 7.373 0.674 16.931 -0.1318 1.4600 0.6423 +33960POPC H12Y 2776 7.366 0.492 16.966 -0.0845 0.3476 1.5923 +33960POPC C313 2777 7.248 0.615 17.101 -0.5099 0.0238 -0.3392 +33960POPC H13X 2778 7.334 0.601 17.170 0.5151 -0.4928 -1.6923 +33960POPC H13Y 2779 7.169 0.538 17.120 -0.5441 0.4004 1.2078 +33960POPC C314 2780 7.199 0.761 17.127 -0.3160 0.8071 0.9305 +33960POPC H14X 2781 7.110 0.782 17.063 -0.0266 -1.0324 -0.1359 +33960POPC H14Y 2782 7.280 0.831 17.097 -0.0199 0.7986 1.6797 +33960POPC C315 2783 7.165 0.771 17.277 0.8065 -0.9430 0.2913 +33960POPC H15X 2784 7.248 0.725 17.334 1.2307 -0.7708 -0.1767 +33960POPC H15Y 2785 7.071 0.714 17.292 -0.1729 0.6890 0.5887 +33960POPC C316 2786 7.149 0.919 17.318 0.5086 -0.0201 -0.2229 +33960POPC H16X 2787 7.095 0.930 17.414 1.4451 -1.8519 0.5693 +33960POPC H16Y 2788 7.094 0.975 17.240 0.5960 0.5003 0.0811 +33960POPC 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2805 2.279 10.079 15.002 -1.6475 1.0322 2.5850 +33961POPC C11 2806 2.069 10.088 14.794 -0.5200 0.2476 -0.6048 +33961POPC H11A 2807 2.011 10.164 14.851 -2.5688 -1.8752 0.3093 +33961POPC H11B 2808 2.013 10.079 14.698 0.8914 -2.8358 -1.2658 +33961POPC P 2809 2.316 10.053 14.698 -0.4009 -0.0033 -0.0719 +33961POPC O13 2810 2.364 10.138 14.587 0.1939 0.1132 0.1274 +33961POPC O14 2811 2.262 9.923 14.655 -0.0281 -0.4657 0.8131 +33961POPC O12 2812 2.201 10.134 14.781 -0.4011 -0.1353 -0.4554 +33961POPC O11 2813 2.436 10.049 14.804 0.1633 -0.2770 -0.3862 +33961POPC C1 2814 2.467 10.174 14.869 0.0108 0.9472 0.4197 +33961POPC HA 2815 2.382 10.209 14.931 -0.0493 -1.9538 2.2042 +33961POPC HB 2816 2.498 10.252 14.797 -2.1691 0.3258 -1.2899 +33961POPC C2 2817 2.572 10.165 14.984 -0.3831 -0.2567 0.1903 +33961POPC HS 2818 2.668 10.123 14.947 1.8007 2.6227 2.1564 +33961POPC O21 2819 2.520 10.079 15.089 -0.0790 0.3832 0.1284 +33961POPC C21 2820 2.617 10.017 15.160 0.5913 -0.6137 -0.2113 +33961POPC O22 2821 2.733 10.042 15.159 0.1834 0.8794 -0.2936 +33961POPC C22 2822 2.543 9.941 15.271 0.4335 -0.5457 0.5714 +33961POPC H2R 2823 2.447 9.897 15.237 0.1831 0.3290 0.1200 +33961POPC H2S 2824 2.519 10.022 15.343 -0.3774 0.5636 -0.9052 +33961POPC C3 2825 2.619 10.305 15.043 0.3930 -0.1287 -0.5468 +33961POPC HX 2826 2.679 10.369 14.974 1.6762 0.6820 1.2303 +33961POPC HY 2827 2.692 10.273 15.121 0.4181 0.7774 -0.1872 +33961POPC O31 2828 2.502 10.378 15.088 -0.9674 0.7355 -0.4668 +33961POPC C31 2829 2.521 10.449 15.199 -0.3501 -0.3786 0.4754 +33961POPC O32 2830 2.627 10.471 15.253 0.1200 -0.2615 0.4384 +33961POPC C32 2831 2.392 10.513 15.239 -0.2343 -0.1466 0.2025 +33961POPC H2X 2832 2.326 10.534 15.152 0.3214 1.1289 0.0697 +33961POPC H2Y 2833 2.419 10.613 15.280 0.0520 -0.9648 2.1282 +33961POPC C23 2834 2.627 9.835 15.331 -0.3868 -1.5801 -0.0660 +33961POPC H3R 2835 2.716 9.882 15.378 -0.1427 -0.6440 -1.4103 +33961POPC H3S 2836 2.659 9.765 15.250 -0.8976 -2.8035 0.7549 +33961POPC C24 2837 2.554 9.751 15.426 0.5624 0.6267 0.1931 +33961POPC H4R 2838 2.452 9.732 15.388 0.7247 -2.0337 0.9158 +33961POPC H4S 2839 2.546 9.799 15.526 3.0754 1.2926 0.1478 +33961POPC C25 2840 2.613 9.606 15.434 -0.2097 -0.9812 -0.0830 +33961POPC H5R 2841 2.702 9.618 15.499 1.0206 -0.8182 -1.7643 +33961POPC H5S 2842 2.650 9.560 15.340 0.3101 0.7008 -0.7352 +33961POPC C26 2843 2.508 9.516 15.506 0.4675 -0.0037 -0.1369 +33961POPC H6R 2844 2.412 9.529 15.452 0.9373 2.2103 -0.5487 +33961POPC H6S 2845 2.489 9.557 15.608 1.1370 -0.5622 0.2231 +33961POPC C27 2846 2.557 9.376 15.532 -0.0334 0.2860 0.1592 +33961POPC H7R 2847 2.579 9.326 15.435 1.7137 -0.8406 1.0947 +33961POPC H7S 2848 2.474 9.316 15.573 -2.7304 1.6825 -2.7831 +33961POPC C28 2849 2.684 9.373 15.618 0.1504 0.5454 -0.3983 +33961POPC H8R 2850 2.682 9.432 15.711 2.5104 -3.0855 2.2267 +33961POPC H8S 2851 2.778 9.410 15.572 0.1812 0.6879 -0.2205 +33961POPC C29 2852 2.717 9.223 15.659 0.3589 0.4515 -0.5625 +33961POPC H91 2853 2.714 9.149 15.578 -0.7106 -0.3840 0.2173 +33961POPC C210 2854 2.708 9.160 15.777 -0.3103 0.0462 0.3345 +33961POPC H101 2855 2.714 9.050 15.779 -2.4069 -0.0947 0.9004 +33961POPC C211 2856 2.695 9.231 15.910 0.0923 0.0301 0.4896 +33961POPC H11R 2857 2.598 9.217 15.961 0.8106 -1.0633 1.5974 +33961POPC H11S 2858 2.722 9.338 15.895 -2.0503 0.4944 -0.4895 +33961POPC C212 2859 2.809 9.172 16.000 1.1854 0.3678 -0.1850 +33961POPC H12R 2860 2.911 9.204 15.971 1.7166 -1.3648 -0.3239 +33961POPC H12S 2861 2.807 9.061 15.997 1.1585 0.2789 1.6456 +33961POPC C213 2862 2.789 9.195 16.150 -0.0252 -0.0614 -0.6437 +33961POPC H13R 2863 2.695 9.141 16.178 -0.3735 -0.5459 -2.6316 +33961POPC H13S 2864 2.773 9.300 16.181 1.7807 0.4392 -1.3038 +33961POPC C214 2865 2.911 9.150 16.228 -0.0220 0.0243 -0.2741 +33961POPC H14R 2866 3.009 9.200 16.211 1.0748 -2.2723 -1.0581 +33961POPC H14S 2867 2.947 9.051 16.192 3.3254 1.4939 -1.4258 +33961POPC C215 2868 2.876 9.153 16.381 -0.1222 0.5638 -0.5383 +33961POPC H15R 2869 2.777 9.103 16.395 -0.3561 0.9954 -0.6144 +33961POPC H15S 2870 2.863 9.255 16.423 -1.7624 0.2310 -0.1649 +33961POPC C216 2871 2.972 9.070 16.464 -0.1717 -0.0214 0.2273 +33961POPC H16R 2872 3.061 9.131 16.487 0.3074 -0.5582 -0.1536 +33961POPC H16S 2873 3.004 8.984 16.401 1.5862 -0.3889 1.5529 +33961POPC C217 2874 2.905 9.013 16.589 -0.3652 0.5758 0.0105 +33961POPC H17R 2875 2.852 8.917 16.569 2.4083 -0.8474 -1.1989 +33961POPC H17S 2876 2.823 9.081 16.617 -0.6871 -0.9996 3.2614 +33961POPC C218 2877 3.011 8.979 16.699 -0.9480 0.0553 0.0973 +33961POPC H18R 2878 3.081 9.065 16.708 -1.1603 0.3488 -0.8625 +33961POPC H18S 2879 3.056 8.881 16.674 -0.0061 0.6409 -0.5880 +33961POPC H18T 2880 2.955 8.952 16.791 -0.1176 1.5511 1.0814 +33961POPC C33 2881 2.308 10.425 15.342 -0.1149 0.6327 0.4766 +33961POPC H3X 2882 2.211 10.475 15.362 -1.7310 -1.1661 -2.2217 +33961POPC H3Y 2883 2.374 10.411 15.430 1.5392 -0.8435 -0.9343 +33961POPC C34 2884 2.236 10.298 15.278 0.7731 0.3516 -0.2122 +33961POPC H4X 2885 2.303 10.253 15.202 -0.9253 -0.1553 -1.4811 +33961POPC H4Y 2886 2.141 10.324 15.226 -0.1832 -3.1346 -0.4363 +33961POPC C35 2887 2.206 10.193 15.376 0.2036 -0.3996 -0.0651 +33961POPC H5X 2888 2.187 10.099 15.321 -2.6863 -1.3874 2.3539 +33961POPC H5Y 2889 2.113 10.215 15.432 -0.3417 -1.0483 -0.6995 +33961POPC C36 2890 2.310 10.171 15.473 -0.3971 -0.2393 0.3330 +33961POPC H6X 2891 2.327 10.249 15.550 1.6930 -1.5134 1.2755 +33961POPC H6Y 2892 2.407 10.172 15.419 -0.2374 0.0997 0.6271 +33961POPC C37 2893 2.286 10.033 15.543 0.2797 -0.1050 0.3803 +33961POPC H7X 2894 2.327 9.950 15.481 3.2596 -0.0616 2.1030 +33961POPC H7Y 2895 2.177 10.015 15.558 0.1777 -0.4444 -0.6629 +33961POPC C38 2896 2.357 10.017 15.677 0.0356 0.5829 -0.1799 +33961POPC H8X 2897 2.361 9.910 15.707 0.9419 0.4339 -0.7991 +33961POPC H8Y 2898 2.307 10.076 15.757 2.1720 -0.3103 1.9684 +33961POPC C39 2899 2.502 10.066 15.682 0.1323 -0.1730 -0.2168 +33961POPC H9X 2900 2.500 10.176 15.664 -1.1406 -0.0646 0.4895 +33961POPC H9Y 2901 2.548 10.013 15.596 0.8677 1.2598 -0.7477 +33961POPC C310 2902 2.582 10.036 15.811 -0.2008 -0.6855 -0.2637 +33961POPC H10X 2903 2.659 10.115 15.822 -0.3930 -0.7319 1.7368 +33961POPC H10Y 2904 2.626 9.934 15.802 0.8983 -0.3110 0.5975 +33961POPC C311 2905 2.500 10.049 15.943 -0.0709 -0.2333 -0.2195 +33961POPC H11X 2906 2.422 9.970 15.936 0.3831 -0.5619 -2.2138 +33961POPC H11Y 2907 2.475 10.156 15.954 3.6592 0.7389 0.3773 +33961POPC C312 2908 2.595 10.016 16.052 -0.3530 -0.8382 -0.3139 +33961POPC H12X 2909 2.677 10.092 16.060 0.8410 -1.9308 -1.6362 +33961POPC H12Y 2910 2.657 9.925 16.043 2.9254 1.0535 1.1161 +33961POPC C313 2911 2.520 10.007 16.180 0.0350 -0.3804 0.5611 +33961POPC H13X 2912 2.432 9.939 16.174 -0.4859 0.1335 1.9605 +33961POPC H13Y 2913 2.483 10.111 16.186 1.3888 0.2899 -1.7590 +33961POPC C314 2914 2.604 9.972 16.302 -0.2394 -0.5302 -0.5854 +33961POPC H14X 2915 2.668 10.061 16.320 -0.1168 -0.4974 -1.1454 +33961POPC H14Y 2916 2.665 9.882 16.285 -0.8266 -1.1125 0.3045 +33961POPC C315 2917 2.526 9.955 16.433 0.5590 -0.1676 0.4264 +33961POPC H15X 2918 2.593 9.919 16.514 1.0503 -0.1399 0.0363 +33961POPC H15Y 2919 2.446 9.880 16.413 -0.7730 1.4094 -0.3724 +33961POPC C316 2920 2.446 10.074 16.485 -0.4875 -0.7413 -0.5723 +33961POPC H16X 2921 2.394 10.144 16.416 0.4513 2.1149 1.4180 +33961POPC H16Y 2922 2.521 10.137 16.537 1.2987 -1.1215 -2.5765 +33961POPC H16Z 2923 2.382 10.039 16.569 2.9412 -0.6498 2.3290 +33962POPC N 2924 3.613 1.493 14.728 -0.0382 0.5537 0.4738 +33962POPC C12 2925 3.524 1.372 14.761 0.1696 -0.1135 -0.2205 +33962POPC H12A 2926 3.512 1.305 14.677 0.0120 -0.7895 0.3287 +33962POPC H12B 2927 3.427 1.418 14.761 0.6209 0.8813 0.3784 +33962POPC C13 2928 3.668 1.576 14.841 0.0790 0.6605 0.2252 +33962POPC H13A 2929 3.589 1.607 14.908 -1.2539 1.2065 -1.5034 +33962POPC H13B 2930 3.746 1.527 14.897 -0.7171 2.5457 3.1877 +33962POPC H13C 2931 3.721 1.663 14.806 0.8571 -0.2790 -1.0082 +33962POPC C14 2932 3.735 1.452 14.652 0.5797 0.0356 0.3587 +33962POPC H14A 2933 3.801 1.390 14.711 -0.5694 0.1513 1.8244 +33962POPC H14B 2934 3.702 1.380 14.578 0.2084 -0.1906 0.7352 +33962POPC H14C 2935 3.785 1.539 14.612 0.7877 0.6968 1.9830 +33962POPC C15 2936 3.531 1.577 14.640 0.4257 0.0429 -0.4705 +33962POPC H15A 2937 3.436 1.601 14.685 0.7731 1.6978 -0.5344 +33962POPC H15B 2938 3.527 1.543 14.537 0.3892 -0.3103 -0.3526 +33962POPC H15C 2939 3.572 1.677 14.638 1.2926 -0.2204 1.7485 +33962POPC C11 2940 3.544 1.290 14.887 0.1539 0.1370 -0.0799 +33962POPC H11A 2941 3.471 1.207 14.899 0.6379 -0.4286 -0.9550 +33962POPC H11B 2942 3.527 1.356 14.974 1.7412 0.2224 0.1926 +33962POPC P 2943 3.695 1.091 14.796 -0.3736 0.2155 -0.1210 +33962POPC O13 2944 3.842 1.089 14.786 -0.3133 -0.2095 0.1516 +33962POPC O14 2945 3.617 1.086 14.671 -0.0472 0.0214 -0.1196 +33962POPC O12 2946 3.675 1.233 14.880 0.0973 -0.3308 -0.0826 +33962POPC O11 2947 3.641 0.986 14.894 -0.1977 0.3297 0.1820 +33962POPC C1 2948 3.653 1.001 15.033 0.8753 -0.0498 0.2887 +33962POPC HA 2949 3.600 1.092 15.068 0.9618 1.0088 -2.1415 +33962POPC HB 2950 3.759 1.012 15.065 1.6246 -4.1025 -0.1552 +33962POPC C2 2951 3.605 0.868 15.107 -0.1377 -0.4712 0.2175 +33962POPC HS 2952 3.662 0.788 15.056 1.8318 -1.0561 3.0971 +33962POPC O21 2953 3.461 0.850 15.080 -0.3026 -0.0722 -0.4503 +33962POPC C21 2954 3.413 0.747 15.134 0.0532 -0.1800 0.3533 +33962POPC O22 2955 3.474 0.660 15.196 -0.0015 -0.8762 0.0586 +33962POPC C22 2956 3.266 0.749 15.094 0.1025 -0.0666 0.5794 +33962POPC H2R 2957 3.263 0.722 14.986 -1.9541 0.3880 0.4857 +33962POPC H2S 2958 3.225 0.852 15.092 1.0879 0.3311 -0.4593 +33962POPC C3 2959 3.647 0.872 15.255 -0.2494 -0.0087 0.4230 +33962POPC HX 2960 3.756 0.888 15.250 -0.3305 0.6375 0.6864 +33962POPC HY 2961 3.619 0.780 15.312 -1.1493 -0.6129 -0.9432 +33962POPC O31 2962 3.578 0.981 15.324 -0.1164 -0.0561 -0.4228 +33962POPC C31 2963 3.626 1.002 15.447 -0.1104 0.6058 0.0892 +33962POPC O32 2964 3.711 0.933 15.505 0.4686 0.1108 -0.3897 +33962POPC C32 2965 3.543 1.114 15.507 0.7621 -0.2165 0.0334 +33962POPC H2X 2966 3.438 1.090 15.478 0.2473 1.0733 0.7304 +33962POPC H2Y 2967 3.574 1.208 15.456 -2.1880 1.3473 0.8730 +33962POPC C23 2968 3.180 0.653 15.183 0.5344 -0.0022 0.2457 +33962POPC H3R 2969 3.217 0.549 15.174 0.9713 0.3045 -2.2917 +33962POPC H3S 2970 3.089 0.641 15.120 0.1124 -0.4652 0.9310 +33962POPC C24 2971 3.121 0.720 15.310 0.6932 0.3537 -0.0746 +33962POPC H4R 2972 3.055 0.643 15.355 -0.1114 1.9296 1.6118 +33962POPC H4S 2973 3.064 0.811 15.281 0.5166 0.6398 1.1247 +33962POPC C25 2974 3.229 0.755 15.410 -0.3778 -0.3422 -0.6165 +33962POPC H5R 2975 3.286 0.839 15.364 -1.1248 -0.9239 -2.7407 +33962POPC H5S 2976 3.304 0.673 15.413 0.6151 0.5041 -1.4108 +33962POPC C26 2977 3.188 0.780 15.553 0.0345 0.4627 -0.0219 +33962POPC H6R 2978 3.082 0.755 15.573 -0.8252 3.8767 0.4247 +33962POPC H6S 2979 3.187 0.890 15.573 0.4022 0.1160 2.2047 +33962POPC C27 2980 3.291 0.728 15.655 -0.7001 -0.3089 -0.3275 +33962POPC H7R 2981 3.385 0.786 15.661 0.2291 -1.8601 0.8995 +33962POPC H7S 2982 3.328 0.624 15.643 1.8310 0.6897 -1.9127 +33962POPC C28 2983 3.241 0.730 15.805 -0.3015 -0.6128 -0.2266 +33962POPC H8R 2984 3.162 0.652 15.820 -1.2227 0.5645 1.3470 +33962POPC H8S 2985 3.200 0.832 15.822 0.5254 0.1913 -2.6866 +33962POPC C29 2986 3.352 0.714 15.911 -0.0958 -0.3724 0.1745 +33962POPC H91 2987 3.436 0.783 15.895 -0.2523 -0.3738 -0.6970 +33962POPC C210 2988 3.346 0.643 16.024 -0.5145 0.3377 0.2216 +33962POPC H101 2989 3.437 0.631 16.084 -1.6408 -0.1284 1.9177 +33962POPC C211 2990 3.229 0.556 16.071 -0.4125 -0.2406 0.0002 +33962POPC H11R 2991 3.249 0.452 16.038 0.1664 -0.7506 1.8434 +33962POPC H11S 2992 3.134 0.600 16.034 0.3402 1.4525 -0.0427 +33962POPC C212 2993 3.200 0.541 16.224 -0.2255 0.3980 0.1973 +33962POPC H12R 2994 3.170 0.643 16.256 1.4511 1.2949 -0.9345 +33962POPC H12S 2995 3.301 0.517 16.265 -1.3465 -2.5436 1.5223 +33962POPC C213 2996 3.089 0.436 16.254 -0.2449 -0.2697 -0.2523 +33962POPC H13R 2997 3.125 0.331 16.246 -0.0345 -0.1899 -0.3602 +33962POPC H13S 2998 3.008 0.449 16.179 0.3425 -0.0571 -0.8703 +33962POPC C214 2999 3.026 0.459 16.401 -0.2367 -0.4996 1.0767 +33962POPC H14R 3000 2.941 0.388 16.417 -2.2293 0.7989 -2.5882 +33962POPC H14S 3001 2.973 0.556 16.389 3.3193 1.3631 -1.6473 +33962POPC C215 3002 3.128 0.457 16.516 -0.2553 -0.4037 -0.1072 +33962POPC H15R 3003 3.227 0.485 16.475 -0.0674 1.0489 1.2373 +33962POPC H15S 3004 3.140 0.356 16.561 -0.5574 0.8216 3.0256 +33962POPC C216 3005 3.098 0.556 16.630 0.4094 0.0477 0.2602 +33962POPC H16R 3006 3.052 0.647 16.586 1.6841 -0.6471 -2.7394 +33962POPC H16S 3007 3.189 0.577 16.691 0.1908 3.6304 -0.4090 +33962POPC C217 3008 2.985 0.502 16.720 -0.3960 0.2715 0.2378 +33962POPC H17R 3009 2.887 0.486 16.669 0.0615 0.2683 -0.6536 +33962POPC H17S 3010 2.949 0.579 16.793 -2.0621 1.4673 -1.7151 +33962POPC C218 3011 3.009 0.365 16.794 0.1380 0.2931 -0.1582 +33962POPC H18R 3012 3.081 0.380 16.877 -0.8828 3.4047 0.3001 +33962POPC H18S 3013 3.034 0.284 16.722 2.5740 0.3707 0.5185 +33962POPC H18T 3014 2.913 0.333 16.840 0.9766 -0.2787 1.2564 +33962POPC C33 3015 3.555 1.134 15.657 -0.5882 -0.2089 0.4100 +33962POPC H3X 3016 3.526 1.241 15.663 -3.4613 -0.8133 -1.1453 +33962POPC H3Y 3017 3.661 1.117 15.686 -0.2569 -1.5671 -1.4997 +33962POPC C34 3018 3.464 1.048 15.741 -0.7167 -0.7026 -0.0377 +33962POPC H4X 3019 3.499 0.942 15.743 1.0817 -0.1886 -1.5941 +33962POPC H4Y 3020 3.363 1.048 15.695 -0.6271 1.0348 -0.2903 +33962POPC C35 3021 3.451 1.104 15.887 -0.7809 0.4386 0.9312 +33962POPC H5X 3022 3.364 1.044 15.920 -0.1145 -2.4029 -1.9908 +33962POPC H5Y 3023 3.421 1.211 15.887 1.3608 1.1113 -0.9830 +33962POPC C36 3024 3.564 1.070 15.984 0.5655 0.0572 -0.2975 +33962POPC H6X 3025 3.663 1.101 15.944 -0.2023 1.7356 -0.9957 +33962POPC H6Y 3026 3.556 0.961 16.004 -1.9840 -0.4783 -3.3949 +33962POPC C37 3027 3.533 1.145 16.110 -0.0403 0.4841 0.5809 +33962POPC H7X 3028 3.428 1.121 16.141 -0.2435 0.4605 -0.1070 +33962POPC H7Y 3029 3.539 1.255 16.097 0.7946 0.5205 1.2177 +33962POPC C38 3030 3.620 1.085 16.224 -0.6361 0.4840 -0.1377 +33962POPC H8X 3031 3.726 1.084 16.191 -1.0956 -0.6620 -1.6631 +33962POPC H8Y 3032 3.590 0.983 16.257 -0.3921 1.2731 2.7972 +33962POPC C39 3033 3.614 1.184 16.352 0.6311 0.4195 -0.3184 +33962POPC H9X 3034 3.508 1.164 16.380 1.1850 -1.8593 0.3564 +33962POPC H9Y 3035 3.619 1.289 16.315 0.5172 -0.0728 -1.8259 +33962POPC C310 3036 3.702 1.139 16.474 -0.4764 -0.4053 -0.2191 +33962POPC H10X 3037 3.809 1.157 16.449 -0.3780 0.7709 0.9259 +33962POPC H10Y 3038 3.681 1.032 16.495 0.6418 -0.3392 1.4709 +33962POPC C311 3039 3.658 1.220 16.604 -0.4519 0.1163 0.4472 +33962POPC H11X 3040 3.561 1.172 16.633 -0.8653 0.8585 0.3169 +33962POPC H11Y 3041 3.644 1.329 16.588 -2.5869 -0.1787 -0.0337 +33962POPC C312 3042 3.759 1.195 16.721 -0.2574 -0.3527 0.0794 +33962POPC H12X 3043 3.844 1.260 16.692 -0.0221 -1.3689 -1.6516 +33962POPC H12Y 3044 3.795 1.090 16.724 -1.4477 -0.7506 1.2119 +33962POPC C313 3045 3.697 1.239 16.859 -0.3772 -0.1982 -0.5997 +33962POPC H13X 3046 3.607 1.179 16.886 -0.3136 0.3443 0.9148 +33962POPC H13Y 3047 3.663 1.345 16.852 1.1841 0.3036 -1.0653 +33962POPC C314 3048 3.788 1.221 16.986 -0.4145 -0.5101 -0.2313 +33962POPC H14X 3049 3.824 1.116 16.992 -1.5770 -0.9003 0.1986 +33962POPC H14Y 3050 3.712 1.240 17.064 1.3632 0.1970 1.4048 +33962POPC C315 3051 3.903 1.321 17.005 0.2136 0.2259 0.0344 +33962POPC H15X 3052 3.865 1.422 16.979 0.6031 1.2539 3.0833 +33962POPC H15Y 3053 3.986 1.300 16.935 1.9391 0.1509 2.0137 +33962POPC C316 3054 3.964 1.315 17.143 -0.0616 -0.1291 -0.2370 +33962POPC H16X 3055 4.047 1.386 17.163 0.5455 -0.7221 -0.5874 +33962POPC H16Y 3056 4.010 1.215 17.163 0.2470 0.0315 -0.1250 +33962POPC H16Z 3057 3.875 1.321 17.209 -0.3486 0.8666 -0.6929 +33963POPC N 3058 1.624 2.797 14.876 0.0822 0.4329 -0.2359 +33963POPC C12 3059 1.537 2.868 14.975 -0.4824 0.0382 -0.1056 +33963POPC H12A 3060 1.570 2.845 15.075 1.4429 -1.4266 -1.0229 +33963POPC H12B 3061 1.438 2.826 14.963 -0.2837 -0.2820 -0.6782 +33963POPC C13 3062 1.603 2.837 14.733 -0.1003 0.3442 0.3662 +33963POPC H13A 3063 1.599 2.945 14.739 0.2891 0.3098 1.7530 +33963POPC H13B 3064 1.678 2.804 14.663 0.6990 0.6713 1.0420 +33963POPC H13C 3065 1.507 2.800 14.700 -0.1648 -1.4229 2.3221 +33963POPC C14 3066 1.769 2.837 14.902 -0.1815 0.4768 0.1901 +33963POPC H14A 3067 1.817 2.812 14.996 0.8218 -1.2074 -0.7097 +33963POPC H14B 3068 1.835 2.796 14.827 -1.2319 -3.1165 1.0017 +33963POPC H14C 3069 1.774 2.944 14.887 0.3466 0.1150 -2.8870 +33963POPC C15 3070 1.632 2.651 14.884 -0.3007 0.1524 0.1624 +33963POPC H15A 3071 1.702 2.617 14.809 -0.3516 0.0291 0.1710 +33963POPC H15B 3072 1.537 2.603 14.868 -0.0451 -1.0265 1.8895 +33963POPC H15C 3073 1.675 2.620 14.978 0.7288 -2.3807 -1.0562 +33963POPC C11 3074 1.527 3.022 14.972 -0.8164 -0.0163 0.7388 +33963POPC H11A 3075 1.624 3.055 14.929 -1.2293 -0.5137 -0.6342 +33963POPC H11B 3076 1.517 3.058 15.076 -0.2563 -2.8987 1.8652 +33963POPC P 3077 1.276 3.047 14.912 0.2055 -0.1010 0.5541 +33963POPC O13 3078 1.251 2.903 14.875 0.0664 -0.2627 -0.2264 +33963POPC O14 3079 1.197 3.148 14.833 -0.1472 -0.2657 0.3704 +33963POPC O12 3080 1.426 3.072 14.886 -0.1848 0.0757 0.2488 +33963POPC O11 3081 1.259 3.068 15.065 0.1691 -0.4019 -0.5616 +33963POPC C1 3082 1.181 2.998 15.146 -0.2746 0.9344 -0.1160 +33963POPC HA 3083 1.105 2.935 15.094 -0.7865 0.8389 0.7362 +33963POPC HB 3084 1.122 3.073 15.203 0.5179 0.3729 1.4831 +33963POPC C2 3085 1.262 2.923 15.256 0.9570 0.6355 0.6371 +33963POPC HS 3086 1.202 2.934 15.348 -1.9975 1.6987 -1.2591 +33963POPC O21 3087 1.397 2.975 15.269 -0.1262 0.2818 -0.1796 +33963POPC C21 3088 1.407 3.057 15.376 -0.4529 0.2733 0.0297 +33963POPC O22 3089 1.316 3.113 15.432 0.2899 -0.2149 0.8039 +33963POPC C22 3090 1.555 3.092 15.392 0.7250 0.1544 0.0065 +33963POPC H2R 3091 1.597 3.127 15.295 0.2937 0.8225 0.0558 +33963POPC H2S 3092 1.608 2.998 15.420 1.8069 0.5731 -0.5559 +33963POPC C3 3093 1.259 2.772 15.240 -0.0372 -0.3990 0.3632 +33963POPC HX 3094 1.299 2.749 15.139 -1.0417 -0.7637 0.0355 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3111 1.852 3.158 15.735 -0.3851 -0.8056 0.5117 +33963POPC H6R 3112 1.752 3.166 15.784 -0.6246 2.7933 -0.2783 +33963POPC H6S 3113 1.889 3.263 15.746 -1.9038 -0.4360 2.7525 +33963POPC C27 3114 1.958 3.063 15.801 -0.0704 0.2852 0.4242 +33963POPC H7R 3115 2.055 3.104 15.767 -0.3581 -0.2741 -1.1284 +33963POPC H7S 3116 1.954 2.965 15.749 0.6989 1.1153 -1.2570 +33963POPC C28 3117 1.952 3.054 15.956 -0.1794 -0.2545 0.3273 +33963POPC H8R 3118 2.014 2.974 16.002 -1.9719 -1.0021 1.5445 +33963POPC H8S 3119 1.852 3.008 15.968 -0.6968 0.6440 -0.4499 +33963POPC C29 3120 1.966 3.185 16.025 -0.6432 -0.2199 0.2499 +33963POPC H91 3121 2.045 3.253 15.990 -1.6954 0.7312 -0.3511 +33963POPC C210 3122 1.916 3.219 16.145 -0.4608 -0.2725 -1.1514 +33963POPC H101 3123 1.949 3.315 16.189 3.1177 -2.7384 2.2100 +33963POPC C211 3124 1.838 3.135 16.245 -0.5401 0.1546 0.0203 +33963POPC H11R 3125 1.889 3.146 16.343 0.0416 3.0336 -0.5178 +33963POPC H11S 3126 1.829 3.027 16.218 2.7144 0.4001 -2.5775 +33963POPC C212 3127 1.697 3.195 16.258 0.5185 0.3418 -0.0387 +33963POPC H12R 3128 1.641 3.180 16.163 -0.5733 -1.2932 0.8145 +33963POPC H12S 3129 1.701 3.302 16.285 0.2149 0.3031 0.1647 +33963POPC C213 3130 1.598 3.130 16.364 -0.7160 0.4149 0.2715 +33963POPC H13R 3131 1.613 3.021 16.351 -2.6844 0.2395 -0.9353 +33963POPC H13S 3132 1.494 3.156 16.333 0.0649 2.2892 -0.8978 +33963POPC C214 3133 1.614 3.182 16.504 -0.2744 0.7668 -0.1354 +33963POPC H14R 3134 1.572 3.281 16.532 0.3935 0.5532 1.8229 +33963POPC H14S 3135 1.721 3.190 16.532 0.0514 -1.4640 -0.5642 +33963POPC C215 3136 1.548 3.078 16.600 -0.6337 -0.2158 -0.0842 +33963POPC H15R 3137 1.618 2.993 16.606 -0.1677 0.0137 -1.8964 +33963POPC H15S 3138 1.446 3.052 16.564 -0.6388 -0.6114 0.2131 +33963POPC C216 3139 1.521 3.131 16.743 0.2379 -0.4530 0.1496 +33963POPC H16R 3140 1.447 3.214 16.738 -0.5710 -1.1496 0.1351 +33963POPC H16S 3141 1.614 3.165 16.792 -0.2582 1.1102 0.0575 +33963POPC C217 3142 1.471 3.021 16.832 0.0746 0.1117 -0.1808 +33963POPC H17R 3143 1.560 2.954 16.838 1.0602 1.2045 -1.7673 +33963POPC H17S 3144 1.384 2.970 16.787 -0.3076 1.2542 -0.7736 +33963POPC C218 3145 1.436 3.068 16.973 1.0797 0.1357 -0.1006 +33963POPC H18R 3146 1.515 3.138 17.006 0.8366 0.3961 -0.0719 +33963POPC H18S 3147 1.416 2.982 17.041 -0.9483 -0.3721 -1.2446 +33963POPC H18T 3148 1.341 3.126 16.965 0.4769 -1.0086 -2.2621 +33963POPC C33 3149 1.592 2.668 15.520 0.6431 0.1200 -0.0723 +33963POPC H3X 3150 1.650 2.746 15.466 1.3073 -1.6583 -2.0580 +33963POPC H3Y 3151 1.669 2.603 15.567 -1.8057 -2.2465 0.9370 +33963POPC C34 3152 1.500 2.739 15.619 1.0863 0.2660 0.1710 +33963POPC H4X 3153 1.428 2.664 15.659 0.4289 0.8567 0.1039 +33963POPC H4Y 3154 1.428 2.813 15.579 0.2717 -0.2622 0.6304 +33963POPC C35 3155 1.575 2.799 15.736 0.5389 0.1589 -0.3443 +33963POPC H5X 3156 1.618 2.890 15.689 0.7409 -0.2047 -0.8692 +33963POPC H5Y 3157 1.642 2.721 15.778 -1.8438 -0.1980 3.2271 +33963POPC C36 3158 1.487 2.848 15.849 -0.1391 0.7906 0.1380 +33963POPC H6X 3159 1.554 2.901 15.920 -0.2384 -1.7486 2.2374 +33963POPC H6Y 3160 1.439 2.762 15.900 -0.2850 1.1872 0.6850 +33963POPC C37 3161 1.375 2.952 15.820 -0.2184 -0.8177 -0.3344 +33963POPC H7X 3162 1.317 2.926 15.728 -0.3047 -1.7016 -0.0393 +33963POPC H7Y 3163 1.430 3.046 15.800 0.6015 -0.7674 1.9214 +33963POPC C38 3164 1.274 2.971 15.935 -0.5555 0.6746 -0.1457 +33963POPC H8X 3165 1.252 2.870 15.976 2.7347 1.0300 2.9620 +33963POPC H8Y 3166 1.189 3.023 15.887 1.1768 2.3336 -1.5619 +33963POPC C39 3167 1.334 3.045 16.054 0.0174 -0.9131 0.8675 +33963POPC H9X 3168 1.365 3.145 16.015 1.6251 -1.4107 0.7728 +33963POPC H9Y 3169 1.423 2.984 16.080 0.2066 -0.3869 1.4923 +33963POPC C310 3170 1.235 3.052 16.175 0.7454 0.1314 0.1477 +33963POPC H10X 3171 1.135 3.095 16.153 -0.1201 -0.8239 1.9907 +33963POPC H10Y 3172 1.270 3.116 16.260 1.9759 -1.1106 0.6088 +33963POPC C311 3173 1.213 2.909 16.241 -0.4988 0.4583 0.5577 +33963POPC H11X 3174 1.320 2.886 16.261 -0.1439 0.3675 -1.2217 +33963POPC H11Y 3175 1.178 2.837 16.164 2.3361 0.3463 -0.7777 +33963POPC C312 3176 1.142 2.900 16.378 -0.3672 0.6502 0.6532 +33963POPC H12X 3177 1.091 2.999 16.382 -1.0575 0.3619 -0.4363 +33963POPC H12Y 3178 1.199 2.881 16.471 -1.6155 -2.2074 0.9285 +33963POPC C313 3179 1.029 2.798 16.366 0.1783 0.4266 -0.2126 +33963POPC H13X 3180 1.066 2.693 16.359 1.3907 0.7049 1.4364 +33963POPC H13Y 3181 0.972 2.812 16.272 -1.3924 -1.1299 0.4488 +33963POPC C314 3182 0.929 2.809 16.481 0.1537 -0.1509 -0.1872 +33963POPC H14X 3183 0.893 2.913 16.491 0.8094 -0.1768 4.6306 +33963POPC H14Y 3184 0.989 2.790 16.573 3.6489 0.2947 -2.2039 +33963POPC C315 3185 0.809 2.721 16.448 0.2716 0.5576 -0.1954 +33963POPC H15X 3186 0.842 2.615 16.448 -0.0440 0.4390 -1.4388 +33963POPC H15Y 3187 0.762 2.749 16.351 1.8749 -0.3890 -1.3030 +33963POPC C316 3188 0.701 2.732 16.561 0.2226 -0.6921 -0.5669 +33963POPC H16X 3189 0.655 2.833 16.562 1.2388 -0.2188 0.5228 +33963POPC H16Y 3190 0.750 2.716 16.659 -0.9490 1.5635 0.4648 +33963POPC H16Z 3191 0.621 2.655 16.550 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7.474 15.189 -1.3754 2.8632 -2.8762 +33964POPC C11 3208 11.374 7.674 14.823 0.2091 0.1560 0.1995 +33964POPC H11A 3209 11.389 7.592 14.750 -1.2160 -0.0409 0.1050 +33964POPC H11B 3210 11.433 7.758 14.781 0.2498 0.4153 0.7623 +33964POPC P 3211 11.196 7.839 14.916 0.3776 0.1382 0.0936 +33964POPC O13 3212 11.110 7.934 14.837 0.0446 0.1205 0.2551 +33964POPC O14 3213 11.326 7.899 14.968 -0.1685 0.0318 0.7323 +33964POPC O12 3214 11.238 7.711 14.829 -0.3744 -0.2102 0.8883 +33964POPC O11 3215 11.123 7.763 15.036 0.3590 0.6317 0.8379 +33964POPC C1 3216 10.999 7.703 14.999 -0.2707 0.1501 -0.0075 +33964POPC HA 3217 11.013 7.631 14.916 1.0503 1.6379 -1.1372 +33964POPC HB 3218 10.927 7.784 14.979 -0.9785 -1.0069 -2.5227 +33964POPC C2 3219 10.925 7.639 15.121 -0.6083 0.3338 -0.0125 +33964POPC HS 3220 10.952 7.704 15.206 -1.7522 1.5122 -0.5156 +33964POPC O21 3221 10.982 7.502 15.134 -0.3718 -0.0291 0.3560 +33964POPC C21 3222 10.980 7.448 15.256 0.2935 0.0842 -0.0245 +33964POPC O22 3223 10.915 7.498 15.351 -0.2392 -0.3134 -0.0960 +33964POPC C22 3224 11.074 7.327 15.278 -0.5797 0.3817 0.8371 +33964POPC H2R 3225 11.096 7.295 15.174 -1.4134 1.8553 0.1772 +33964POPC H2S 3226 11.026 7.239 15.325 1.0962 -1.1800 -0.2528 +33964POPC C3 3227 10.771 7.639 15.108 -0.4143 0.0421 -1.0847 +33964POPC HX 3228 10.744 7.571 15.025 -0.5036 -2.0508 0.5795 +33964POPC HY 3229 10.745 7.743 15.079 -0.9387 0.4942 0.8077 +33964POPC O31 3230 10.704 7.619 15.236 -0.0788 -0.5131 0.1235 +33964POPC C31 3231 10.639 7.500 15.242 -0.4152 -0.8299 0.6599 +33964POPC O32 3232 10.653 7.407 15.160 0.8964 -0.0178 -0.3473 +33964POPC C32 3233 10.530 7.501 15.352 0.0149 0.4729 0.3712 +33964POPC H2X 3234 10.442 7.465 15.295 1.1705 0.1826 -1.2872 +33964POPC H2Y 3235 10.502 7.601 15.393 -0.7539 -1.1702 4.3868 +33964POPC C23 3236 11.181 7.372 15.377 0.0922 -0.5436 0.2904 +33964POPC H3R 3237 11.207 7.475 15.344 -1.5856 -0.5277 -1.1746 +33964POPC H3S 3238 11.276 7.318 15.363 -0.2819 -0.3222 -5.0471 +33964POPC C24 3239 11.138 7.384 15.521 -0.3447 -0.3965 0.2513 +33964POPC H4R 3240 11.111 7.279 15.546 1.6853 -1.3946 -1.4474 +33964POPC H4S 3241 11.061 7.457 15.554 -1.0680 -1.3824 0.7990 +33964POPC C25 3242 11.242 7.431 15.618 -0.1415 -0.1539 0.5137 +33964POPC H5R 3243 11.264 7.537 15.595 -0.0071 -0.6364 -1.8396 +33964POPC H5S 3244 11.330 7.372 15.584 -0.6553 -0.8052 0.2905 +33964POPC C26 3245 11.201 7.399 15.764 -0.5588 -0.2446 0.2273 +33964POPC H6R 3246 11.199 7.287 15.767 -0.4871 -0.3314 -1.6108 +33964POPC H6S 3247 11.105 7.451 15.783 0.2282 0.8354 1.3325 +33964POPC C27 3248 11.313 7.442 15.860 0.2689 0.6723 0.2290 +33964POPC H7R 3249 11.354 7.544 15.846 1.1393 0.4674 1.1335 +33964POPC H7S 3250 11.398 7.374 15.839 1.0013 2.2572 -2.3493 +33964POPC C28 3251 11.279 7.432 16.010 0.4944 -0.3131 -0.6293 +33964POPC H8R 3252 11.361 7.468 16.076 -0.9310 -0.6047 1.4191 +33964POPC H8S 3253 11.254 7.327 16.038 -0.9310 0.2119 0.1662 +33964POPC C29 3254 11.161 7.519 16.049 -0.8959 -0.5093 0.9164 +33964POPC H91 3255 11.116 7.568 15.962 -0.4187 0.7531 1.3555 +33964POPC C210 3256 11.140 7.579 16.171 -0.2196 -0.4687 -0.1674 +33964POPC H101 3257 11.059 7.652 16.183 0.8040 0.6118 0.3508 +33964POPC C211 3258 11.195 7.548 16.310 0.3185 0.1377 0.7354 +33964POPC H11R 3259 11.241 7.634 16.363 -0.5257 1.4238 -0.5403 +33964POPC H11S 3260 11.276 7.473 16.306 -0.4646 -0.7306 0.8567 +33964POPC C212 3261 11.079 7.506 16.404 0.8356 -0.5226 0.2446 +33964POPC H12R 3262 10.993 7.576 16.411 1.4895 0.2008 1.2216 +33964POPC H12S 3263 11.114 7.482 16.507 0.0765 -0.9239 0.4263 +33964POPC C213 3264 11.003 7.377 16.355 -0.4171 -0.0749 -0.0322 +33964POPC H13R 3265 11.084 7.303 16.335 -1.0368 -0.4575 -1.1995 +33964POPC H13S 3266 10.951 7.409 16.263 0.4448 0.8695 -0.2010 +33964POPC C214 3267 10.904 7.308 16.451 0.8300 0.3410 0.3775 +33964POPC H14R 3268 10.849 7.380 16.515 0.3885 -0.9408 1.4815 +33964POPC H14S 3269 10.954 7.242 16.525 -2.3369 -3.0383 -0.2403 +33964POPC C215 3270 10.807 7.208 16.380 0.7087 0.7669 -0.0707 +33964POPC H15R 3271 10.868 7.124 16.340 0.1440 -0.8268 2.2098 +33964POPC H15S 3272 10.753 7.257 16.296 0.9145 0.9816 -0.0791 +33964POPC C216 3273 10.710 7.141 16.478 -0.1308 -1.1350 0.3224 +33964POPC H16R 3274 10.670 7.222 16.543 -1.7322 -0.4573 -1.4042 +33964POPC H16S 3275 10.774 7.077 16.542 -0.7078 -0.9484 1.0987 +33964POPC C217 3276 10.598 7.062 16.417 -0.0027 -0.0354 -0.1548 +33964POPC H17R 3277 10.563 7.003 16.505 -2.1342 0.2183 -0.7647 +33964POPC H17S 3278 10.638 6.993 16.340 -0.3433 0.2241 -0.5726 +33964POPC C218 3279 10.489 7.146 16.352 0.6594 0.4080 0.3641 +33964POPC H18R 3280 10.410 7.076 16.318 0.7906 -0.8808 2.5335 +33964POPC H18S 3281 10.527 7.203 16.265 -0.3131 0.4180 -0.0680 +33964POPC H18T 3282 10.450 7.214 16.431 2.8056 2.3357 -0.1316 +33964POPC C33 3283 10.559 7.412 15.477 0.2638 -0.5224 -0.0700 +33964POPC H3X 3284 10.627 7.325 15.462 1.9770 0.7298 0.1668 +33964POPC H3Y 3285 10.459 7.384 15.517 -0.2439 -1.1301 -1.6972 +33964POPC C34 3286 10.635 7.500 15.582 0.1859 -0.2915 0.0855 +33964POPC H4X 3287 10.571 7.586 15.609 -0.3969 -0.8923 0.6766 +33964POPC H4Y 3288 10.734 7.531 15.542 -0.0742 -1.8615 -2.0049 +33964POPC C35 3289 10.650 7.428 15.712 -0.1160 -0.1585 0.1123 +33964POPC H5X 3290 10.715 7.339 15.703 1.1218 0.8449 -1.7072 +33964POPC H5Y 3291 10.549 7.392 15.741 0.4147 -0.7686 1.2457 +33964POPC C36 3292 10.714 7.515 15.820 0.2624 0.7152 0.4065 +33964POPC H6X 3293 10.646 7.599 15.842 2.8410 3.3895 -1.1136 +33964POPC H6Y 3294 10.801 7.563 15.770 0.8981 -0.2437 0.5726 +33964POPC C37 3295 10.760 7.453 15.951 -0.4635 0.0060 0.8910 +33964POPC H7X 3296 10.825 7.524 16.006 -1.6503 1.6256 0.3072 +33964POPC H7Y 3297 10.810 7.356 15.934 0.0228 0.3830 0.1219 +33964POPC C38 3298 10.649 7.419 16.055 -0.3594 0.5671 -0.3074 +33964POPC H8X 3299 10.608 7.513 16.098 -2.1422 0.2098 -1.1351 +33964POPC H8Y 3300 10.699 7.364 16.138 0.7129 1.2163 -0.5155 +33964POPC C39 3301 10.526 7.341 16.007 0.1626 -0.7380 0.4654 +33964POPC H9X 3302 10.465 7.396 15.932 -0.5785 -1.3586 0.6041 +33964POPC H9Y 3303 10.460 7.329 16.095 1.3554 -0.9801 1.3532 +33964POPC C310 3304 10.557 7.201 15.955 0.0130 -0.8798 -0.0893 +33964POPC H10X 3305 10.618 7.141 16.026 -0.6316 -0.8193 0.5258 +33964POPC H10Y 3306 10.629 7.206 15.871 -1.0400 -1.3296 -1.0449 +33964POPC C311 3307 10.440 7.116 15.914 -0.0315 -0.3594 -0.5264 +33964POPC H11X 3308 10.352 7.181 15.893 0.3901 0.5157 0.3388 +33964POPC H11Y 3309 10.406 7.057 16.001 2.2751 1.0177 1.4349 +33964POPC C312 3310 10.476 7.023 15.798 -0.9533 -0.0880 -0.1166 +33964POPC H12X 3311 10.572 6.972 15.823 0.4109 2.0059 -0.8435 +33964POPC H12Y 3312 10.489 7.085 15.707 -0.7921 0.1595 0.0752 +33964POPC C313 3313 10.378 6.913 15.753 -0.0234 -0.2875 -0.1940 +33964POPC H13X 3314 10.302 6.950 15.682 0.2548 1.4614 0.3786 +33964POPC H13Y 3315 10.316 6.879 15.839 1.2199 -1.2874 0.3528 +33964POPC C314 3316 10.445 6.787 15.685 0.2316 -0.7147 -0.0202 +33964POPC H14X 3317 10.511 6.751 15.766 -1.1532 -0.0784 1.4300 +33964POPC H14Y 3318 10.509 6.828 15.603 0.4558 -0.4774 0.2738 +33964POPC C315 3319 10.353 6.678 15.634 -0.8477 0.0354 -0.6634 +33964POPC H15X 3320 10.422 6.599 15.596 -0.5532 -0.3232 0.5512 +33964POPC H15Y 3321 10.278 6.699 15.556 0.5012 0.9282 -1.7766 +33964POPC C316 3322 10.281 6.610 15.748 -0.4469 0.1868 -0.2001 +33964POPC H16X 3323 10.339 6.608 15.843 0.8643 0.8397 -0.9627 +33964POPC H16Y 3324 10.245 6.506 15.731 0.5224 -0.0431 -0.9028 +33964POPC H16Z 3325 10.192 6.669 15.780 -0.8696 0.6785 -2.1490 +33965POPC N 3326 4.314 11.201 15.030 -0.2084 1.0734 0.0230 +33965POPC C12 3327 4.287 11.114 15.153 -0.1842 -0.1294 -0.4032 +33965POPC H12A 3328 4.279 11.167 15.247 -0.4795 1.4285 -1.2708 +33965POPC H12B 3329 4.374 11.050 15.165 -0.3357 -0.2000 0.3687 +33965POPC C13 3330 4.443 11.280 15.034 0.0055 -0.4713 0.1136 +33965POPC H13A 3331 4.526 11.212 15.035 -0.2374 -0.7844 -0.4429 +33965POPC H13B 3332 4.445 11.331 14.939 -1.1447 -1.0306 -0.2265 +33965POPC H13C 3333 4.442 11.351 15.116 -0.3243 1.5705 -1.5792 +33965POPC C14 3334 4.348 11.109 14.923 0.0592 -0.1216 0.3337 +33965POPC H14A 3335 4.268 11.042 14.895 2.1048 -1.1385 -4.0962 +33965POPC H14B 3336 4.371 11.165 14.833 3.1930 -1.0768 0.4367 +33965POPC H14C 3337 4.430 11.041 14.944 0.2347 -0.5853 -1.6459 +33965POPC C15 3338 4.198 11.280 14.988 0.0670 -0.3277 -0.0017 +33965POPC H15A 3339 4.106 11.224 14.997 0.2437 -0.5321 0.6124 +33965POPC H15B 3340 4.212 11.314 14.887 2.1267 -2.6715 -0.5995 +33965POPC H15C 3341 4.183 11.364 15.054 0.9359 0.8445 -1.2390 +33965POPC C11 3342 4.158 11.020 15.157 -0.5350 -0.3607 -0.2631 +33965POPC H11A 3343 4.066 11.080 15.138 -0.9617 0.3664 3.4321 +33965POPC H11B 3344 4.148 10.977 15.259 -2.0490 -0.9302 -0.6172 +33965POPC P 3345 4.259 10.794 15.101 -0.1157 0.2509 0.1993 +33965POPC O13 3346 4.382 10.850 15.163 0.0419 -0.0375 0.3544 +33965POPC O14 3347 4.287 10.709 14.981 0.2277 0.6230 -0.8873 +33965POPC O12 3348 4.172 10.913 15.057 -0.1592 -0.1103 0.1638 +33965POPC O11 3349 4.164 10.723 15.210 0.7339 0.1717 0.2069 +33965POPC C1 3350 4.027 10.698 15.164 -0.2185 0.3998 -0.1515 +33965POPC HA 3351 4.026 10.651 15.064 2.1456 1.4742 -0.7414 +33965POPC HB 3352 3.977 10.795 15.143 -1.4097 -0.1371 0.0853 +33965POPC C2 3353 3.932 10.613 15.256 -0.3704 1.0048 0.4293 +33965POPC HS 3354 3.828 10.623 15.218 -0.0967 2.2279 -0.0508 +33965POPC O21 3355 3.945 10.663 15.391 0.3958 -0.3745 0.0110 +33965POPC C21 3356 3.878 10.772 15.408 0.2325 -0.5142 0.3874 +33965POPC O22 3357 3.822 10.841 15.325 0.4344 0.0732 0.1363 +33965POPC C22 3358 3.894 10.805 15.554 -0.0552 0.0660 -0.7667 +33965POPC H2R 3359 4.001 10.836 15.556 -0.4993 1.7561 -1.5937 +33965POPC H2S 3360 3.867 10.717 15.617 -1.5964 1.0124 -0.0446 +33965POPC C3 3361 3.973 10.460 15.261 0.5879 0.4778 0.0073 +33965POPC HX 3362 3.935 10.430 15.161 1.6048 -0.4918 -0.1106 +33965POPC HY 3363 3.910 10.415 15.341 -0.3246 0.0090 -0.9485 +33965POPC O31 3364 4.114 10.431 15.277 -0.0564 -0.3873 -0.5000 +33965POPC C31 3365 4.180 10.396 15.170 -0.1097 0.2771 0.3662 +33965POPC O32 3366 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2.8588 +33967POPC H14S 3671 0.702 6.338 16.143 -2.7711 1.3983 -0.4532 +33967POPC C215 3672 0.840 6.503 16.198 0.4895 0.3024 -0.0503 +33967POPC H15R 3673 0.757 6.553 16.253 1.0994 2.1419 -0.7087 +33967POPC H15S 3674 0.910 6.571 16.145 -0.5130 1.6538 0.2949 +33967POPC C216 3675 0.914 6.414 16.297 0.4061 0.2272 0.4406 +33967POPC H16R 3676 1.007 6.375 16.250 0.6014 0.5136 0.5861 +33967POPC H16S 3677 0.856 6.321 16.316 1.5316 -0.4677 0.5588 +33967POPC C217 3678 0.963 6.475 16.429 0.0212 0.5370 -0.8272 +33967POPC H17R 3679 1.018 6.407 16.497 -0.7348 1.8384 1.1802 +33967POPC H17S 3680 0.874 6.498 16.492 1.3635 -1.8314 2.2153 +33967POPC C218 3681 1.055 6.594 16.429 -0.2459 0.1074 0.7307 +33967POPC H18R 3682 1.120 6.602 16.519 3.6694 -1.8943 -1.6166 +33967POPC H18S 3683 1.008 6.692 16.408 -4.5588 -1.7315 0.8065 +33967POPC H18T 3684 1.134 6.569 16.355 1.0121 1.8862 1.4097 +33967POPC C33 3685 0.568 6.183 15.516 -0.0459 -0.2120 -0.1781 +33967POPC H3X 3686 0.563 6.076 15.485 1.1834 -0.4501 0.3900 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3703 0.992 5.971 16.137 0.8501 -0.2839 -0.2597 +33967POPC H9X 3704 0.972 5.868 16.099 0.3484 -0.9949 1.7783 +33967POPC H9Y 3705 0.927 5.999 16.222 -0.6085 -0.6842 -1.2096 +33967POPC C310 3706 1.138 5.959 16.184 -0.5411 -0.3066 -0.4226 +33967POPC H10X 3707 1.215 5.973 16.104 -0.2385 -0.7955 -0.2188 +33967POPC H10Y 3708 1.167 5.861 16.228 -0.5036 -0.0334 0.1717 +33967POPC C311 3709 1.177 6.067 16.292 0.4593 -0.9465 0.6291 +33967POPC H11X 3710 1.116 6.045 16.382 -1.3279 -0.5655 -0.4132 +33967POPC H11Y 3711 1.143 6.164 16.248 -3.1509 -2.6914 -0.8135 +33967POPC C312 3712 1.323 6.077 16.316 0.2357 -0.6826 0.0472 +33967POPC H12X 3713 1.373 6.116 16.225 -1.0570 -1.1041 -0.8648 +33967POPC H12Y 3714 1.367 5.978 16.341 0.1778 -0.4472 1.1018 +33967POPC C313 3715 1.363 6.179 16.429 0.7028 0.2976 -0.4532 +33967POPC H13X 3716 1.340 6.284 16.400 1.0780 0.3459 -0.5937 +33967POPC H13Y 3717 1.474 6.179 16.429 0.7136 -0.7478 0.3319 +33967POPC C314 3718 1.305 6.139 16.558 0.1950 -0.4618 0.9065 +33967POPC H14X 3719 1.345 6.041 16.595 -1.3088 -1.8809 -1.0132 +33967POPC H14Y 3720 1.195 6.126 16.550 0.4943 -2.4287 -1.3122 +33967POPC C315 3721 1.327 6.243 16.669 -0.1689 -0.0456 -0.5351 +33967POPC H15X 3722 1.438 6.245 16.675 -0.1991 -0.4200 0.2829 +33967POPC H15Y 3723 1.292 6.186 16.757 1.7145 -0.8921 -0.2810 +33967POPC C316 3724 1.268 6.382 16.659 -0.1086 -0.1034 0.4748 +33967POPC H16X 3725 1.316 6.431 16.571 -1.9231 2.6526 0.8812 +33967POPC H16Y 3726 1.288 6.444 16.749 0.1592 -0.8529 0.9338 +33967POPC H16Z 3727 1.159 6.381 16.640 -0.0114 -0.6566 -0.0880 +33968POPC N 3728 9.199 8.973 15.198 -0.2947 -0.0321 0.5702 +33968POPC C12 3729 9.320 9.063 15.177 -0.3115 0.2790 -0.0391 +33968POPC H12A 3730 9.288 9.166 15.184 1.5816 0.8544 0.9371 +33968POPC H12B 3731 9.355 9.045 15.077 -3.4027 0.0737 -1.2148 +33968POPC C13 3732 9.129 9.020 15.322 -0.0566 0.5321 -0.0456 +33968POPC H13A 3733 9.052 8.946 15.335 0.7010 -0.5641 -1.4809 +33968POPC H13B 3734 9.202 9.032 15.401 2.2161 2.8800 -2.3167 +33968POPC H13C 3735 9.082 9.115 15.303 -0.3025 0.2820 -0.7085 +33968POPC C14 3736 9.095 8.992 15.091 0.4161 -0.4622 0.4134 +33968POPC H14A 3737 9.051 9.090 15.105 2.2728 0.4862 -0.1579 +33968POPC H14B 3738 9.139 8.992 14.993 -0.1582 2.5933 0.0304 +33968POPC H14C 3739 9.024 8.911 15.080 0.4648 -0.1886 -3.3687 +33968POPC C15 3740 9.234 8.831 15.213 0.0752 -0.8150 0.4345 +33968POPC H15A 3741 9.332 8.817 15.256 -0.7411 -1.1942 2.3010 +33968POPC H15B 3742 9.260 8.794 15.116 0.9583 -0.7887 0.6569 +33968POPC H15C 3743 9.166 8.761 15.260 0.5360 -0.6496 1.3891 +33968POPC C11 3744 9.435 9.050 15.277 0.0341 -0.0939 0.1899 +33968POPC H11A 3745 9.394 9.072 15.378 0.9185 0.8484 0.3564 +33968POPC H11B 3746 9.506 9.133 15.256 0.1196 0.2752 1.8363 +33968POPC P 3747 9.606 8.900 15.152 -0.1342 -0.2813 -0.4475 +33968POPC O13 3748 9.583 8.993 15.035 0.3454 0.1730 -0.5177 +33968POPC O14 3749 9.612 8.756 15.117 0.1445 0.4821 0.4021 +33968POPC O12 3750 9.501 8.922 15.271 -0.3926 0.3432 -0.3660 +33968POPC O11 3751 9.733 8.942 15.222 -0.4439 -0.5761 -0.4933 +33968POPC C1 3752 9.793 8.857 15.325 0.2195 0.1572 0.4777 +33968POPC HA 3753 9.811 8.753 15.290 3.0210 0.7010 0.1167 +33968POPC HB 3754 9.721 8.846 15.409 -0.4105 -0.2027 -0.1013 +33968POPC C2 3755 9.927 8.914 15.367 -0.2518 -0.1818 0.2223 +33968POPC HS 3756 10.002 8.877 15.294 -1.1547 1.0867 -1.4135 +33968POPC O21 3757 9.956 8.853 15.494 0.5608 -0.1677 0.9621 +33968POPC C21 3758 10.089 8.853 15.532 -0.1958 0.8191 -0.0121 +33968POPC O22 3759 10.182 8.869 15.452 0.0007 0.2804 0.4300 +33968POPC C22 3760 10.100 8.793 15.676 0.5162 0.3230 0.3843 +33968POPC H2R 3761 10.094 8.684 15.655 -3.5031 0.2204 1.3305 +33968POPC H2S 3762 10.008 8.821 15.732 -0.7481 1.1382 -1.9512 +33968POPC C3 3763 9.920 9.061 15.370 0.2704 -0.0291 0.2807 +33968POPC HX 3764 9.908 9.091 15.263 1.1224 1.2876 0.5313 +33968POPC HY 3765 10.020 9.101 15.397 0.4169 1.2097 -1.8686 +33968POPC O31 3766 9.823 9.115 15.461 0.0283 0.1035 0.4685 +33968POPC C31 3767 9.733 9.204 15.412 -0.3215 1.2801 0.5840 +33968POPC O32 3768 9.725 9.242 15.294 0.0397 -0.1599 -0.3860 +33968POPC C32 3769 9.638 9.243 15.525 -0.2962 -0.7917 -0.7649 +33968POPC H2X 3770 9.582 9.152 15.556 -1.8347 0.3459 -0.0403 +33968POPC H2Y 3771 9.569 9.312 15.473 0.1550 -0.9955 -1.6562 +33968POPC C23 3772 10.231 8.840 15.737 0.8230 0.0611 -0.7714 +33968POPC H3R 3773 10.247 8.948 15.713 0.7437 0.8335 2.2109 +33968POPC H3S 3774 10.319 8.779 15.707 -0.4574 -0.2616 -4.3512 +33968POPC C24 3775 10.229 8.839 15.889 0.5306 0.1021 0.1984 +33968POPC H4R 3776 10.231 8.730 15.907 0.5235 0.1654 0.6020 +33968POPC H4S 3777 10.130 8.884 15.914 -1.2678 -2.2584 -2.1761 +33968POPC C25 3778 10.341 8.919 15.956 -0.0293 0.1096 -0.3398 +33968POPC H5R 3779 10.331 8.911 16.067 2.6897 -1.2866 -0.1084 +33968POPC H5S 3780 10.330 9.026 15.930 1.1060 1.2632 3.2496 +33968POPC C26 3781 10.485 8.871 15.925 -0.1964 0.0223 -0.0580 +33968POPC H6R 3782 10.562 8.932 15.978 -1.0646 0.1231 1.1248 +33968POPC H6S 3783 10.506 8.884 15.817 -0.1893 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16.111 0.2807 -0.0930 0.1109 +33968POPC H7X 3832 9.782 9.505 16.077 -0.0771 -0.0714 -0.9522 +33968POPC H7Y 3833 9.707 9.389 16.176 0.2985 -1.0459 -1.1401 +33968POPC C38 3834 9.618 9.576 16.199 0.8735 -0.4228 -0.2611 +33968POPC H8X 3835 9.543 9.536 16.271 1.1806 0.1018 0.3575 +33968POPC H8Y 3836 9.568 9.650 16.133 -0.5466 0.6512 1.8915 +33968POPC C39 3837 9.725 9.646 16.285 -0.0746 0.3072 -0.3629 +33968POPC H9X 3838 9.677 9.728 16.342 0.9620 -0.7941 2.2738 +33968POPC H9Y 3839 9.805 9.685 16.218 0.2302 0.5188 0.1158 +33968POPC C310 3840 9.788 9.545 16.381 0.4942 0.2295 0.1666 +33968POPC H10X 3841 9.842 9.467 16.323 -1.2726 0.6193 -2.1655 +33968POPC H10Y 3842 9.708 9.498 16.442 -0.1107 1.5028 0.3836 +33968POPC C311 3843 9.887 9.604 16.481 -0.2707 -0.1734 -0.0432 +33968POPC H11X 3844 9.965 9.660 16.426 0.6466 -0.3131 1.0843 +33968POPC H11Y 3845 9.936 9.514 16.524 2.5332 1.4849 0.4337 +33968POPC C312 3846 9.830 9.692 16.591 0.8420 -0.0382 -0.4345 +33968POPC H12X 3847 9.773 9.635 16.668 1.0513 0.8337 0.3867 +33968POPC H12Y 3848 9.766 9.772 16.550 0.1787 0.5087 1.5470 +33968POPC C313 3849 9.942 9.773 16.668 0.0793 -0.6141 0.1453 +33968POPC H13X 3850 9.982 9.849 16.597 0.3608 1.1893 2.1292 +33968POPC H13Y 3851 10.018 9.705 16.712 -0.1259 -0.1135 1.3100 +33968POPC C314 3852 9.870 9.842 16.788 0.6532 -0.0216 -0.4021 +33968POPC H14X 3853 9.866 9.765 16.867 4.9236 -0.3139 -0.2328 +33968POPC H14Y 3854 9.767 9.866 16.755 0.4316 1.2678 1.1159 +33968POPC C315 3855 9.923 9.972 16.836 0.0535 0.1216 -0.6571 +33968POPC H15X 3856 9.838 10.016 16.891 -0.7882 -2.4078 0.2041 +33968POPC H15Y 3857 9.949 10.034 16.747 -1.3819 -0.6815 -1.6612 +33968POPC C316 3858 10.042 9.967 16.926 0.0501 0.0199 -0.6191 +33968POPC H16X 3859 10.116 9.894 16.886 0.7928 0.8229 -0.7493 +33968POPC H16Y 3860 10.010 9.931 17.026 -0.6127 0.5255 -0.6445 +33968POPC H16Z 3861 10.091 10.066 16.915 -0.4966 0.0848 -3.2072 +33969POPC N 3862 0.480 3.907 14.997 -0.4429 -0.0301 0.1255 +33969POPC C12 3863 0.450 3.885 14.851 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-0.3587 +33969POPC H2S 3896 0.826 3.625 15.280 -1.2198 -2.8360 2.3012 +33969POPC C3 3897 0.888 4.052 15.162 0.1052 -0.0348 -0.6697 +33969POPC HX 3898 0.782 4.041 15.131 0.8476 0.2784 -3.6978 +33969POPC HY 3899 0.932 4.142 15.112 0.1706 1.2731 1.5902 +33969POPC O31 3900 0.903 4.065 15.305 -0.2933 0.2623 -0.1093 +33969POPC C31 3901 0.806 4.014 15.379 0.4751 -0.3757 -0.7151 +33969POPC O32 3902 0.693 3.980 15.341 -0.3745 -0.1399 -0.1456 +33969POPC C32 3903 0.859 3.994 15.522 -0.4094 0.3802 0.1936 +33969POPC H2X 3904 0.919 4.082 15.553 2.7527 -1.3710 -0.5430 +33969POPC H2Y 3905 0.919 3.901 15.521 -1.3586 -0.2471 0.2596 +33969POPC C23 3906 1.011 3.607 15.384 0.0241 0.0570 -0.1875 +33969POPC H3R 3907 1.022 3.714 15.412 -1.5800 0.7826 -2.1520 +33969POPC H3S 3908 1.117 3.574 15.374 -0.2165 -1.8704 2.5377 +33969POPC C24 3909 0.955 3.523 15.503 0.0721 -0.0540 -0.0856 +33969POPC H4R 3910 0.870 3.577 15.550 0.7016 1.1013 -0.2445 +33969POPC H4S 3911 1.035 3.516 15.579 -1.5662 0.3707 1.7523 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1.1089 +33969POPC H16R 3944 0.005 3.223 16.030 0.1145 -0.9352 0.7828 +33969POPC H16S 3945 0.121 3.335 16.106 -0.2975 -0.5552 -0.0670 +33969POPC C217 3946 -0.035 3.282 16.228 -0.2035 0.2236 -0.5556 +33969POPC H17R 3947 -0.083 3.185 16.253 -1.5967 1.1264 0.3672 +33969POPC H17S 3948 -0.111 3.351 16.186 -1.1854 -0.4576 0.0535 +33969POPC C218 3949 0.027 3.350 16.355 0.2139 -0.1763 0.9122 +33969POPC H18R 3950 -0.044 3.355 16.441 2.9449 -1.1906 3.4091 +33969POPC H18S 3951 0.077 3.443 16.324 -1.6056 0.0995 -1.4605 +33969POPC H18T 3952 0.114 3.294 16.395 2.0576 -0.8043 -3.4142 +33969POPC C33 3953 0.746 3.967 15.626 0.5621 0.0161 0.4312 +33969POPC H3X 3954 0.679 3.887 15.588 0.7115 -0.1728 0.5645 +33969POPC H3Y 3955 0.675 4.051 15.638 0.4203 -0.1113 0.4765 +33969POPC C34 3956 0.790 3.936 15.769 -0.1972 0.0266 -0.5517 +33969POPC H4X 3957 0.707 3.903 15.834 -2.0785 -0.0271 -2.8287 +33969POPC H4Y 3958 0.830 4.031 15.811 2.6787 -0.7612 -1.2478 +33969POPC C35 3959 0.907 3.833 15.786 0.2041 -0.5674 0.0592 +33969POPC H5X 3960 0.999 3.887 15.754 1.5734 -2.6150 0.3327 +33969POPC H5Y 3961 0.889 3.744 15.722 2.7011 -1.0477 -0.0652 +33969POPC C36 3962 0.924 3.786 15.935 -0.3148 -0.4571 0.3022 +33969POPC H6X 3963 0.821 3.748 15.950 -0.0593 -1.8809 -1.2456 +33969POPC H6Y 3964 0.950 3.878 15.991 1.4644 0.4947 -1.9217 +33969POPC C37 3965 1.038 3.691 15.962 0.5141 -0.4584 0.5101 +33969POPC H7X 3966 1.039 3.665 16.070 1.3150 -2.8292 -0.0144 +33969POPC H7Y 3967 1.128 3.747 15.926 -1.3675 0.9173 -2.4884 +33969POPC C38 3968 1.031 3.571 15.880 0.0106 -0.1469 0.3486 +33969POPC H8X 3969 1.039 3.596 15.772 0.1033 -2.0057 -0.1091 +33969POPC H8Y 3970 0.928 3.529 15.884 0.5553 -1.5162 0.2945 +33969POPC C39 3971 1.141 3.469 15.897 1.2713 0.6030 -0.8271 +33969POPC H9X 3972 1.112 3.374 15.847 0.4762 0.1976 0.3357 +33969POPC H9Y 3973 1.124 3.433 16.001 -4.2171 0.2392 -1.5771 +33969POPC C310 3974 1.283 3.520 15.862 -0.4204 0.5354 0.6243 +33969POPC H10X 3975 1.301 3.612 15.922 1.5388 1.1458 -0.8138 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1.1975 +33970POPC C15 4008 8.707 10.418 15.206 -0.4301 -0.3174 0.3723 +33970POPC H15A 4009 8.664 10.361 15.286 -1.9881 1.9485 1.2700 +33970POPC H15B 4010 8.673 10.521 15.209 -2.1065 -0.7428 -1.5307 +33970POPC H15C 4011 8.814 10.412 15.218 -0.4760 0.9742 1.6983 +33970POPC C11 4012 8.889 10.450 14.964 0.5904 0.0078 0.1131 +33970POPC H11A 4013 8.911 10.500 15.061 1.7620 -1.5954 0.7222 +33970POPC H11B 4014 8.922 10.523 14.887 0.2182 -0.1428 -0.1914 +33970POPC P 4015 8.983 10.259 14.815 0.0394 -0.0498 -0.2014 +33970POPC O13 4016 9.095 10.319 14.739 0.3001 0.2959 -0.2330 +33970POPC O14 4017 8.855 10.273 14.745 -0.0833 0.4520 0.0079 +33970POPC O12 4018 8.974 10.335 14.949 -0.3924 -0.3003 -0.2544 +33970POPC O11 4019 9.006 10.105 14.863 -0.1013 0.4662 0.3048 +33970POPC C1 4020 9.104 10.074 14.969 -0.4535 -0.3029 -0.7778 +33970POPC HA 4021 9.192 10.141 14.967 0.5924 -1.4187 2.2176 +33970POPC HB 4022 9.135 9.967 14.963 -0.4707 -0.3354 -0.3301 +33970POPC C2 4023 9.054 10.078 15.118 0.1748 0.3983 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10.018 16.177 0.1806 1.3412 2.3498 +33970POPC C39 4105 8.734 9.970 16.338 0.4446 0.0885 0.1141 +33970POPC H9X 4106 8.794 10.062 16.324 -0.6171 0.2971 -4.5192 +33970POPC H9Y 4107 8.798 9.882 16.360 1.1162 0.1688 -1.4170 +33970POPC C310 4108 8.633 9.981 16.453 -0.3920 0.0411 -0.1754 +33970POPC H10X 4109 8.554 9.905 16.434 0.5928 -1.8763 2.6616 +33970POPC H10Y 4110 8.588 10.082 16.454 -1.3507 -0.3823 1.2429 +33970POPC C311 4111 8.701 9.956 16.591 0.6804 -0.7223 0.8153 +33970POPC H11X 4112 8.800 9.908 16.576 0.6724 -0.2704 -0.8381 +33970POPC H11Y 4113 8.635 9.898 16.660 0.2366 -0.5417 0.5422 +33970POPC C312 4114 8.741 10.091 16.660 -0.1493 -0.5565 -0.5738 +33970POPC H12X 4115 8.649 10.147 16.686 0.7225 -0.4833 2.9083 +33970POPC H12Y 4116 8.800 10.157 16.593 -0.7409 0.6612 0.0596 +33970POPC C313 4117 8.816 10.074 16.793 0.3034 -0.0159 0.3549 +33970POPC H13X 4118 8.920 10.045 16.768 0.2521 0.4002 -0.3510 +33970POPC H13Y 4119 8.762 9.990 16.842 -0.2776 0.5226 0.6477 +33970POPC C314 4120 8.821 10.199 16.882 -0.2570 -0.3663 -0.0621 +33970POPC H14X 4121 8.905 10.266 16.852 -1.4175 2.1152 1.8134 +33970POPC H14Y 4122 8.852 10.161 16.981 0.9689 1.0353 0.1274 +33970POPC C315 4123 8.689 10.279 16.904 -0.6377 -0.9124 -0.1435 +33970POPC H15X 4124 8.609 10.214 16.945 0.3536 -1.8030 0.4449 +33970POPC H15Y 4125 8.640 10.328 16.818 -1.4924 -1.4366 0.0383 +33970POPC C316 4126 8.708 10.405 16.999 -0.8415 0.1573 0.6037 +33970POPC H16X 4127 8.621 10.473 17.013 -0.9633 0.0183 0.5260 +33970POPC H16Y 4128 8.798 10.451 16.955 0.2652 -3.0366 -0.7646 +33970POPC H16Z 4129 8.731 10.364 17.100 -2.3324 1.3767 1.4934 +33971POPC N 4130 8.769 1.452 14.710 0.4974 -0.6572 -0.0020 +33971POPC C12 4131 8.758 1.601 14.735 -0.2296 -0.3115 0.2789 +33971POPC H12A 4132 8.818 1.638 14.818 1.6296 -0.0453 -1.1120 +33971POPC H12B 4133 8.655 1.624 14.757 -0.5895 1.5475 -2.7642 +33971POPC C13 4134 8.904 1.409 14.678 0.0505 0.0854 0.2411 +33971POPC H13A 4135 8.966 1.421 14.766 0.4084 2.2195 -0.2418 +33971POPC H13B 4136 8.909 1.303 14.659 2.2664 0.4013 -1.3091 +33971POPC H13C 4137 8.952 1.470 14.603 -1.9553 -0.3403 -1.4843 +33971POPC C14 4138 8.741 1.380 14.835 -0.7261 0.0475 0.4813 +33971POPC H14A 4139 8.634 1.369 14.845 -1.1288 -1.0530 -3.3361 +33971POPC H14B 4140 8.786 1.282 14.833 0.3964 0.4157 3.5791 +33971POPC H14C 4141 8.781 1.430 14.921 -0.4787 2.6813 -1.0647 +33971POPC C15 4142 8.675 1.410 14.605 0.2297 -0.2481 -0.0373 +33971POPC H15A 4143 8.700 1.421 14.501 -0.6565 0.5874 -0.1846 +33971POPC H15B 4144 8.577 1.452 14.626 -0.7317 -0.3996 -3.5589 +33971POPC H15C 4145 8.654 1.305 14.619 2.4550 -0.8575 -0.9470 +33971POPC C11 4146 8.799 1.693 14.608 0.4762 -0.2413 0.2169 +33971POPC H11A 4147 8.759 1.795 14.626 0.8664 0.5207 -2.7230 +33971POPC H11B 4148 8.746 1.653 14.519 -1.3111 -2.4513 2.1635 +33971POPC P 4149 9.042 1.790 14.656 -0.2056 -0.2837 -0.0739 +33971POPC O13 4150 9.086 1.870 14.540 -0.7671 -0.0218 -0.1027 +33971POPC O14 4151 9.146 1.716 14.732 0.0154 -0.6760 -0.0661 +33971POPC O12 4152 8.943 1.691 14.595 -0.2571 0.8730 -0.4799 +33971POPC O11 4153 8.953 1.880 14.758 -0.4771 -0.0689 0.2784 +33971POPC C1 4154 9.004 1.923 14.882 0.1990 -0.4321 0.1541 +33971POPC HA 4155 8.984 2.033 14.879 0.5860 -0.3853 -1.1623 +33971POPC HB 4156 9.111 1.904 14.901 0.7749 0.4815 -1.8524 +33971POPC C2 4157 8.923 1.856 14.998 0.1447 -0.1902 0.0510 +33971POPC HS 4158 8.818 1.848 14.961 0.2414 3.1766 -1.3260 +33971POPC O21 4159 8.936 1.930 15.122 0.0922 0.3219 0.5764 +33971POPC C21 4160 8.869 2.045 15.115 -0.6683 0.0157 -0.7704 +33971POPC O22 4161 8.800 2.088 15.025 0.4345 0.3761 0.5374 +33971POPC C22 4162 8.885 2.114 15.245 -0.3564 0.0673 -0.6547 +33971POPC H2R 4163 8.902 2.222 15.227 -1.8122 0.2602 -0.9759 +33971POPC H2S 4164 8.981 2.073 15.284 -0.3902 -0.7566 -1.4143 +33971POPC C3 4165 8.971 1.713 15.022 -0.5943 -0.1822 -0.1335 +33971POPC HX 4166 9.081 1.709 15.040 -0.1191 2.7676 -1.7589 +33971POPC HY 4167 8.952 1.646 14.936 2.5651 -1.3263 -0.0709 +33971POPC O31 4168 8.914 1.659 15.145 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-0.9281 +33971POPC H6S 4185 8.714 2.191 15.679 1.2651 -0.0275 -0.9103 +33971POPC C27 4186 8.537 2.068 15.733 0.3707 -0.2851 -0.3049 +33971POPC H7R 4187 8.468 1.999 15.679 -0.2506 -0.4437 0.6638 +33971POPC H7S 4188 8.476 2.156 15.762 1.5110 -0.2075 1.9991 +33971POPC C28 4189 8.588 1.994 15.856 0.3922 -0.3400 0.0728 +33971POPC H8R 4190 8.624 1.890 15.836 2.9485 0.0296 2.1132 +33971POPC H8S 4191 8.506 1.979 15.929 -0.3448 0.8933 -0.4787 +33971POPC C29 4192 8.690 2.070 15.929 0.1953 0.2100 -0.3393 +33971POPC H91 4193 8.786 2.085 15.879 0.5010 2.0804 0.7360 +33971POPC C210 4194 8.685 2.121 16.056 0.2303 -0.0233 -0.0612 +33971POPC H101 4195 8.778 2.168 16.092 -0.5866 0.0534 2.0674 +33971POPC C211 4196 8.568 2.123 16.151 -0.5033 0.0458 1.0936 +33971POPC H11R 4197 8.472 2.102 16.101 -0.5650 1.4401 0.6046 +33971POPC H11S 4198 8.562 2.225 16.195 2.2040 0.4422 0.7396 +33971POPC C212 4199 8.558 2.024 16.269 -0.1014 -0.3663 0.9360 +33971POPC H12R 4200 8.575 1.923 16.226 -0.4830 0.3106 -0.8671 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3.029 1.713 16.054 0.3359 0.9026 0.3640 +33973POPC H9X 4508 2.994 1.609 16.035 0.3617 0.7510 1.0881 +33973POPC H9Y 4509 2.966 1.781 15.992 -1.0039 0.3344 1.0564 +33973POPC C310 4510 3.007 1.728 16.205 -0.3948 -0.2854 -0.0998 +33973POPC H10X 4511 3.066 1.817 16.236 0.8596 -0.7368 -1.1141 +33973POPC H10Y 4512 3.055 1.644 16.260 2.1638 0.2777 -1.3341 +33973POPC C311 4513 2.863 1.743 16.242 0.2584 -0.3523 -0.3296 +33973POPC H11X 4514 2.800 1.658 16.208 -1.3336 1.7797 -3.2091 +33973POPC H11Y 4515 2.828 1.839 16.199 3.5169 0.3331 -1.7329 +33973POPC C312 4516 2.844 1.763 16.399 -0.9683 0.7581 0.2399 +33973POPC H12X 4517 2.909 1.849 16.423 0.1916 -0.6732 2.5623 +33973POPC H12Y 4518 2.889 1.675 16.449 -1.4170 0.0538 -0.5693 +33973POPC C313 4519 2.692 1.789 16.444 -0.0828 -0.0280 0.4270 +33973POPC H13X 4520 2.634 1.703 16.404 -1.6435 0.5736 1.3108 +33973POPC H13Y 4521 2.643 1.879 16.403 -1.0012 -0.2981 0.9244 +33973POPC C314 4522 2.684 1.803 16.599 0.0071 -0.2966 0.6690 +33973POPC H14X 4523 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C213 4604 2.153 9.452 16.453 -0.5813 -0.4083 0.4248 +33974POPC H13R 4605 2.056 9.408 16.487 -0.3583 -1.0404 0.2697 +33974POPC H13S 4606 2.149 9.562 16.457 -1.6493 -0.4410 0.7058 +33974POPC C214 4607 2.268 9.395 16.537 0.2916 0.6818 0.3670 +33974POPC H14R 4608 2.367 9.410 16.489 0.2525 -1.2239 -0.4321 +33974POPC H14S 4609 2.243 9.286 16.542 0.2258 0.7273 1.2703 +33974POPC C215 4610 2.255 9.439 16.681 0.7448 -0.3060 -0.4149 +33974POPC H15R 4611 2.153 9.413 16.715 0.6612 0.9607 0.3537 +33974POPC H15S 4612 2.246 9.549 16.693 0.9877 -0.1519 -1.5119 +33974POPC C216 4613 2.370 9.399 16.769 0.4115 0.3421 -0.3836 +33974POPC H16R 4614 2.373 9.453 16.866 0.5802 0.6581 -0.5633 +33974POPC H16S 4615 2.458 9.437 16.712 1.3951 -1.4579 -0.1558 +33974POPC C217 4616 2.395 9.247 16.787 -0.3828 0.4835 -0.0478 +33974POPC H17R 4617 2.422 9.191 16.696 -1.3524 3.4174 -2.2953 +33974POPC H17S 4618 2.300 9.198 16.819 -0.7261 -1.6149 -3.7599 +33974POPC C218 4619 2.502 9.208 16.884 -0.0668 -0.0210 0.1903 +33974POPC H18R 4620 2.605 9.232 16.848 0.2999 1.6176 2.1144 +33974POPC H18S 4621 2.483 9.099 16.896 -0.8998 -0.0257 -0.9720 +33974POPC H18T 4622 2.495 9.260 16.982 -0.4312 2.1688 -0.9398 +33974POPC C33 4623 2.137 9.591 15.688 0.3384 0.4160 -0.8600 +33974POPC H3X 4624 2.187 9.509 15.631 -0.3642 0.4360 -1.5230 +33974POPC H3Y 4625 2.027 9.575 15.683 0.3111 0.4542 -0.4119 +33974POPC C34 4626 2.176 9.602 15.839 0.3415 0.3487 0.1981 +33974POPC H4X 4627 2.127 9.511 15.881 -0.6813 0.8628 0.1685 +33974POPC H4Y 4628 2.138 9.695 15.888 0.2664 -0.3594 1.5251 +33974POPC C35 4629 2.326 9.576 15.858 -0.3778 -0.5535 -0.5123 +33974POPC H5X 4630 2.383 9.641 15.788 -0.4655 1.7635 1.4325 +33974POPC H5Y 4631 2.342 9.467 15.847 3.0933 -0.1809 -0.4090 +33974POPC C36 4632 2.384 9.622 15.998 -0.2923 0.5634 -0.3349 +33974POPC H6X 4633 2.334 9.555 16.071 -0.7374 -0.5568 -1.6308 +33974POPC H6Y 4634 2.354 9.727 16.021 1.4046 1.3263 -1.3818 +33974POPC C37 4635 2.533 9.599 16.002 -0.7932 -0.2019 -0.5576 +33974POPC H7X 4636 2.598 9.662 15.937 2.6494 1.3351 3.8394 +33974POPC H7Y 4637 2.561 9.494 15.983 0.3658 -0.1435 0.6809 +33974POPC C38 4638 2.584 9.627 16.150 -0.6138 -0.0787 0.0758 +33974POPC H8X 4639 2.532 9.552 16.213 0.6055 0.5789 1.9726 +33974POPC H8Y 4640 2.553 9.727 16.189 0.7669 0.0237 1.0031 +33974POPC C39 4641 2.736 9.599 16.159 0.7043 0.2967 -1.0046 +33974POPC H9X 4642 2.785 9.696 16.137 0.4847 1.1212 1.7068 +33974POPC H9Y 4643 2.771 9.520 16.089 -1.1744 -2.2013 0.6769 +33974POPC C310 4644 2.782 9.549 16.294 -0.0903 -0.4679 -0.6783 +33974POPC H10X 4645 2.889 9.521 16.282 -0.0329 -0.8535 0.5912 +33974POPC H10Y 4646 2.735 9.455 16.332 0.3291 0.3696 2.0836 +33974POPC C311 4647 2.773 9.655 16.402 -0.3833 -0.2246 0.1280 +33974POPC H11X 4648 2.666 9.687 16.403 -0.2559 0.2822 2.1446 +33974POPC H11Y 4649 2.845 9.738 16.390 2.1846 -2.5726 -2.1129 +33974POPC C312 4650 2.787 9.589 16.547 -0.3067 -0.0053 0.0257 +33974POPC H12X 4651 2.887 9.546 16.570 -1.0676 -0.9622 1.7449 +33974POPC H12Y 4652 2.721 9.502 16.567 -2.0456 1.1681 -0.3341 +33974POPC C313 4653 2.759 9.694 16.661 -0.1955 -0.0404 -0.0681 +33974POPC H13X 4654 2.731 9.628 16.746 0.0045 -2.2445 -1.6256 +33974POPC H13Y 4655 2.676 9.760 16.629 0.5397 -0.2915 -2.7563 +33974POPC C314 4656 2.888 9.783 16.708 -0.0030 -0.0126 0.6376 +33974POPC H14X 4657 2.927 9.850 16.628 0.6764 -0.2917 0.7265 +33974POPC H14Y 4658 2.975 9.716 16.725 0.0546 0.2512 1.4271 +33974POPC C315 4659 2.852 9.849 16.842 -0.4168 0.1898 -0.8547 +33974POPC H15X 4660 2.934 9.920 16.866 -0.6443 0.5091 -1.0185 +33974POPC H15Y 4661 2.847 9.767 16.917 -0.3270 1.9679 1.2182 +33974POPC C316 4662 2.721 9.920 16.841 0.8256 -0.7783 -0.3825 +33974POPC H16X 4663 2.703 9.967 16.940 -0.1050 -1.0032 -0.4295 +33974POPC H16Y 4664 2.632 9.855 16.826 -0.0019 0.2341 -0.0051 +33974POPC H16Z 4665 2.717 10.003 16.768 -1.6059 -1.0410 -0.6317 +33975POPC N 4666 8.091 11.125 14.727 -0.6231 -0.3226 -0.2365 +33975POPC C12 4667 8.045 11.029 14.831 0.4034 -0.1315 0.0375 +33975POPC H12A 4668 8.093 11.060 14.923 -0.8773 1.9596 0.0608 +33975POPC H12B 4669 8.077 10.931 14.799 -0.7493 -1.0744 1.5919 +33975POPC C13 4670 8.079 11.263 14.769 -0.2748 0.0075 0.0719 +33975POPC H13A 4671 7.980 11.288 14.802 -0.8034 -0.7325 -0.9008 +33975POPC H13B 4672 8.142 11.283 14.854 -1.7664 -1.8994 1.7177 +33975POPC H13C 4673 8.116 11.336 14.699 2.0348 -1.5991 -0.5265 +33975POPC C14 4674 8.238 11.101 14.684 -0.1270 -0.0604 -0.2079 +33975POPC H14A 4675 8.314 11.118 14.759 -1.2565 1.9006 0.5393 +33975POPC H14B 4676 8.248 10.997 14.655 0.8971 -0.8964 2.7598 +33975POPC H14C 4677 8.261 11.173 14.607 -2.2227 0.5892 -0.2588 +33975POPC C15 4678 8.000 11.108 14.613 -0.2997 0.3402 0.3119 +33975POPC H15A 4679 8.009 11.174 14.528 -2.4780 0.9520 0.4931 +33975POPC H15B 4680 7.899 11.116 14.648 -0.2898 -0.6307 0.5871 +33975POPC H15C 4681 8.018 11.008 14.576 1.3602 0.7607 -0.1377 +33975POPC C11 4682 7.892 11.034 14.866 0.1777 -0.9314 0.3950 +33975POPC H11A 4683 7.877 10.969 14.955 1.5415 -2.1190 -0.2166 +33975POPC H11B 4684 7.829 10.996 14.783 -0.5365 1.9631 -0.5343 +33975POPC P 4685 7.708 11.222 14.911 -0.0429 0.0381 -0.0336 +33975POPC O13 4686 7.610 11.131 14.850 -0.2391 -0.2648 -0.3201 +33975POPC O14 4687 7.703 11.358 14.860 0.4965 0.1649 0.0163 +33975POPC O12 4688 7.849 11.169 14.890 0.2938 -0.2236 -0.1150 +33975POPC O11 4689 7.693 11.227 15.066 -0.5216 0.2238 -0.0433 +33975POPC C1 4690 7.779 11.319 15.147 0.2108 0.0177 0.1369 +33975POPC HA 4691 7.725 11.368 15.230 -0.3659 0.3859 -0.4425 +33975POPC HB 4692 7.815 11.406 15.087 2.1279 1.1523 2.7679 +33975POPC C2 4693 7.908 11.255 15.203 -0.0616 -0.2142 -0.6756 +33975POPC HS 4694 7.969 11.216 15.118 1.8708 0.4963 0.3091 +33975POPC O21 4695 7.873 11.160 15.302 -0.0949 0.0588 -0.1835 +33975POPC C21 4696 7.950 11.045 15.296 0.5408 -0.4647 0.3914 +33975POPC O22 4697 8.032 11.027 15.211 0.2577 0.0894 -0.2127 +33975POPC C22 4698 7.920 10.945 15.404 -0.3354 0.4153 0.4602 +33975POPC H2R 4699 8.012 10.882 15.401 -1.7051 -1.6773 0.5466 +33975POPC H2S 4700 7.831 10.891 15.366 0.6339 0.4090 -2.0070 +33975POPC C3 4701 7.993 11.361 15.282 0.2151 -0.6564 -0.3114 +33975POPC HX 4702 8.037 11.429 15.206 3.2932 -1.6324 0.4584 +33975POPC HY 4703 8.076 11.311 15.337 -0.3315 -1.1444 0.0738 +33975POPC O31 4704 7.909 11.431 15.383 0.2109 -0.4875 -0.0381 +33975POPC C31 4705 7.942 11.441 15.506 0.2953 0.2305 -0.1063 +33975POPC O32 4706 8.055 11.421 15.552 -0.1291 -0.3614 0.2183 +33975POPC C32 4707 7.824 11.488 15.594 -0.0401 0.2161 0.1703 +33975POPC H2X 4708 7.729 11.482 15.538 -0.7024 -0.1389 1.3032 +33975POPC H2Y 4709 7.844 11.594 15.619 0.5588 0.4415 -1.1945 +33975POPC C23 4710 7.889 11.003 15.544 0.3487 -0.6407 -0.3785 +33975POPC H3R 4711 7.836 10.918 15.592 -2.9689 0.6201 -1.4908 +33975POPC H3S 4712 7.814 11.085 15.536 0.3241 -0.5486 0.6353 +33975POPC C24 4713 8.013 11.056 15.618 -0.7643 0.0523 0.1784 +33975POPC H4R 4714 8.059 11.149 15.579 -4.5050 0.8914 -2.8700 +33975POPC H4S 4715 8.088 10.975 15.604 0.8002 1.4870 -0.0581 +33975POPC C25 4716 7.990 11.084 15.770 0.8168 -1.1023 0.6721 +33975POPC H5R 4717 7.953 10.998 15.831 -1.2874 1.1393 2.7870 +33975POPC H5S 4718 7.907 11.157 15.782 1.0966 -0.6008 -0.3234 +33975POPC C26 4719 8.118 11.131 15.845 0.4408 -0.1859 0.1765 +33975POPC H6R 4720 8.168 11.206 15.782 -0.2593 0.0462 -0.1126 +33975POPC H6S 4721 8.178 11.038 15.858 -2.3018 -1.7591 3.2875 +33975POPC C27 4722 8.092 11.179 15.997 -0.1406 0.0929 0.2145 +33975POPC H7R 4723 8.085 11.084 16.054 -1.2627 1.1385 1.9141 +33975POPC H7S 4724 7.989 11.221 16.005 0.3456 1.0795 1.4842 +33975POPC C28 4725 8.202 11.278 16.051 -0.4395 -0.4288 -0.6565 +33975POPC H8R 4726 8.300 11.227 16.043 0.2510 0.4800 1.4247 +33975POPC H8S 4727 8.182 11.286 16.160 -2.7749 -2.4652 -0.8533 +33975POPC C29 4728 8.201 11.411 15.982 -0.1524 0.2439 -0.2570 +33975POPC H91 4729 8.256 11.421 15.888 -1.9254 -1.1783 -1.5215 +33975POPC C210 4730 8.113 11.509 16.017 -0.1622 0.8885 -0.0927 +33975POPC H101 4731 8.115 11.604 15.961 1.7452 1.2045 0.4468 +33975POPC C211 4732 8.016 11.506 16.132 0.2413 0.3103 -0.5284 +33975POPC H11R 4733 7.976 11.403 16.141 0.5773 0.1563 -0.7778 +33975POPC H11S 4734 7.927 11.561 16.094 0.2732 -0.5178 -1.9004 +33975POPC C212 4735 8.073 11.541 16.266 -0.4006 -0.1249 -0.0615 +33975POPC H12R 4736 8.104 11.647 16.252 -1.3425 -0.0278 -1.6602 +33975POPC H12S 4737 8.149 11.465 16.293 1.9899 1.5505 -1.6061 +33975POPC C213 4738 7.958 11.526 16.369 0.1915 0.2865 -0.2379 +33975POPC H13R 4739 7.916 11.426 16.348 1.0623 -1.3608 4.5949 +33975POPC H13S 4740 7.880 11.603 16.348 -0.3476 -0.5989 -1.5854 +33975POPC C214 4741 8.010 11.527 16.516 0.1868 0.6597 0.5646 +33975POPC H14R 4742 8.064 11.623 16.531 0.7149 0.4469 0.0589 +33975POPC H14S 4743 8.075 11.437 16.528 0.2256 0.8713 2.2097 +33975POPC C215 4744 7.882 11.532 16.607 -0.5895 0.0852 -0.3267 +33975POPC H15R 4745 7.835 11.431 16.609 -0.3616 -0.0315 -0.7064 +33975POPC H15S 4746 7.805 11.597 16.560 -0.7308 0.7819 0.8316 +33975POPC C216 4747 7.913 11.583 16.746 0.5471 -0.3789 0.3271 +33975POPC H16R 4748 7.822 11.571 16.808 0.2019 -0.7400 -0.2409 +33975POPC H16S 4749 7.946 11.688 16.735 -0.8478 0.2512 1.8002 +33975POPC C217 4750 8.021 11.509 16.824 0.6086 0.1770 -0.1031 +33975POPC H17R 4751 8.104 11.510 16.750 1.4273 -0.5125 0.7875 +33975POPC H17S 4752 7.989 11.411 16.865 1.2737 0.1849 0.4626 +33975POPC C218 4753 8.058 11.584 16.949 -0.8363 -0.0649 -0.0839 +33975POPC H18R 4754 7.980 11.578 17.028 -0.2369 -0.6901 0.4742 +33975POPC H18S 4755 8.088 11.681 16.904 -2.8891 -0.9045 -3.6401 +33975POPC H18T 4756 8.160 11.561 16.985 -0.0870 0.1532 -1.9311 +33975POPC C33 4757 7.800 11.399 15.724 -0.2318 -0.9439 -0.1653 +33975POPC H3X 4758 7.901 11.396 15.769 0.5027 0.8488 -1.5243 +33975POPC H3Y 4759 7.777 11.297 15.689 1.6040 -1.0027 -1.3255 +33975POPC C34 4760 7.684 11.439 15.817 0.0398 0.3487 0.6819 +33975POPC H4X 4761 7.593 11.391 15.776 -0.9439 0.0086 3.0538 +33975POPC H4Y 4762 7.671 11.549 15.812 0.8806 0.4447 0.3646 +33975POPC C35 4763 7.703 11.409 15.964 -0.2270 0.3550 0.1183 +33975POPC H5X 4764 7.803 11.443 15.998 0.1235 -1.8774 1.6102 +33975POPC H5Y 4765 7.695 11.301 15.992 0.0520 0.5282 0.8850 +33975POPC C36 4766 7.590 11.464 16.052 0.0077 -0.9020 0.3602 +33975POPC H6X 4767 7.498 11.437 15.995 0.2290 -0.4977 -0.1960 +33975POPC H6Y 4768 7.602 11.573 16.033 2.4691 -1.3835 -1.2648 +33975POPC C37 4769 7.594 11.416 16.200 -0.3166 -1.1890 -0.0985 +33975POPC H7X 4770 7.701 11.414 16.231 -0.0205 0.2255 -0.9438 +33975POPC H7Y 4771 7.561 11.310 16.209 -0.1295 -1.0733 2.9147 +33975POPC C38 4772 7.507 11.492 16.296 -0.6484 -0.7695 0.4879 +33975POPC H8X 4773 7.409 11.439 16.293 -0.3884 -1.3521 1.7398 +33975POPC H8Y 4774 7.518 11.598 16.263 0.0371 -1.1338 -0.4773 +33975POPC C39 4775 7.559 11.487 16.443 -0.3139 -0.0602 0.1544 +33975POPC H9X 4776 7.644 11.558 16.452 0.7075 -1.0507 -1.2628 +33975POPC H9Y 4777 7.603 11.385 16.456 -0.5073 -0.4301 -1.8837 +33975POPC C310 4778 7.447 11.524 16.536 -0.4394 0.0637 -0.0559 +33975POPC H10X 4779 7.371 11.443 16.549 -1.4648 0.9811 -0.2206 +33975POPC H10Y 4780 7.383 11.611 16.509 -3.3674 -2.1617 -0.8566 +33975POPC C311 4781 7.515 11.542 16.673 0.7668 -0.4748 -0.9346 +33975POPC H11X 4782 7.580 11.632 16.685 -0.6491 0.2803 1.7382 +33975POPC H11Y 4783 7.579 11.453 16.694 -0.7449 -1.3745 -0.0114 +33975POPC C312 4784 7.419 11.564 16.787 -0.2210 -0.0303 0.1578 +33975POPC H12X 4785 7.474 11.542 16.880 0.0609 -0.3559 -0.0816 +33975POPC H12Y 4786 7.325 11.505 16.776 0.6210 -1.4709 0.3476 +33975POPC C313 4787 7.359 11.708 16.796 0.6348 -0.3905 0.5838 +33975POPC H13X 4788 7.314 11.735 16.698 2.2090 -0.4160 -0.1744 +33975POPC H13Y 4789 7.437 11.783 16.822 -0.1682 0.3425 0.9630 +33975POPC C314 4790 7.244 11.712 16.898 -0.3000 0.1853 -0.7909 +33975POPC H14X 4791 7.176 11.624 16.895 -1.4300 0.8823 1.6315 +33975POPC H14Y 4792 7.186 11.805 16.880 -0.5084 0.2600 0.2138 +33975POPC C315 4793 7.299 11.736 17.040 -0.2873 0.2246 0.2040 +33975POPC H15X 4794 7.350 11.835 17.049 0.2644 -0.1563 1.3220 +33975POPC H15Y 4795 7.380 11.661 17.053 0.5647 0.9762 -0.5266 +33975POPC C316 4796 7.198 11.714 17.150 0.0091 0.2978 -0.7593 +33975POPC H16X 4797 7.145 11.619 17.126 -0.2069 0.2212 -0.0099 +33975POPC H16Y 4798 7.125 11.797 17.159 -0.4486 -0.1660 -0.0231 +33975POPC H16Z 4799 7.241 11.689 17.249 -1.0181 0.7336 -0.1940 +33976POPC N 4800 1.192 8.884 14.743 1.1609 -0.3424 0.7296 +33976POPC C12 4801 1.213 9.013 14.821 0.0619 0.2968 -0.1597 +33976POPC H12A 4802 1.121 9.070 14.831 -0.9695 -1.2717 -0.3744 +33976POPC H12B 4803 1.284 9.069 14.762 2.1944 -0.7481 1.3022 +33976POPC C13 4804 1.091 8.805 14.822 -0.0394 -0.6307 0.2688 +33976POPC H13A 4805 1.066 8.706 14.789 -0.6700 -0.7702 1.1312 +33976POPC H13B 4806 1.122 8.792 14.925 1.7050 1.4817 0.0862 +33976POPC H13C 4807 0.998 8.859 14.822 0.5135 0.3839 1.4957 +33976POPC C14 4808 1.132 8.906 14.608 0.7577 -0.0547 -0.6634 +33976POPC H14A 4809 1.033 8.948 14.610 0.5701 -0.3825 -2.1671 +33976POPC H14B 4810 1.198 8.971 14.551 2.1960 -1.5089 -0.7262 +33976POPC H14C 4811 1.129 8.808 14.564 1.0187 0.2983 -1.5000 +33976POPC C15 4812 1.316 8.803 14.742 -0.2116 0.0942 0.2185 +33976POPC H15A 4813 1.381 8.846 14.667 -2.9592 0.6497 -2.0135 +33976POPC H15B 4814 1.302 8.700 14.713 -2.8374 0.0604 1.3060 +33976POPC H15C 4815 1.368 8.797 14.836 -0.9974 -1.1138 0.5977 +33976POPC C11 4816 1.284 9.001 14.957 0.6294 0.0639 0.5855 +33976POPC H11A 4817 1.221 8.923 15.005 -0.0464 1.4079 1.9367 +33976POPC H11B 4818 1.279 9.095 15.016 -0.6370 1.3055 -1.3413 +33976POPC P 4819 1.531 9.044 14.873 0.1719 0.2088 -0.5886 +33976POPC O13 4820 1.467 9.148 14.788 -0.1622 -0.5877 -0.4346 +33976POPC O14 4821 1.642 8.964 14.821 0.5911 -0.3129 0.3264 +33976POPC O12 4822 1.418 8.951 14.938 0.3425 -0.0903 0.2140 +33976POPC O11 4823 1.582 9.113 15.008 0.5720 0.4775 0.0482 +33976POPC C1 4824 1.528 9.107 15.135 -0.5861 -0.4108 -0.7431 +33976POPC HA 4825 1.597 9.058 15.207 -2.8839 0.1860 2.0033 +33976POPC HB 4826 1.431 9.054 15.144 -1.7798 1.7919 0.1872 +33976POPC C2 4827 1.490 9.250 15.177 -0.1822 -0.2297 -0.1315 +33976POPC HS 4828 1.422 9.284 15.096 -1.3022 -3.4415 -0.6891 +33976POPC O21 4829 1.609 9.329 15.192 0.5868 -0.3395 0.0077 +33976POPC C21 4830 1.580 9.456 15.187 0.0414 -0.7462 0.0475 +33976POPC O22 4831 1.470 9.508 15.181 0.2299 -0.4186 -0.3574 +33976POPC C22 4832 1.715 9.536 15.174 0.1846 -0.0819 0.6980 +33976POPC H2R 4833 1.715 9.562 15.065 1.5946 -1.5004 0.3308 +33976POPC H2S 4834 1.806 9.475 15.188 0.6340 0.3754 -0.1390 +33976POPC C3 4835 1.402 9.238 15.305 -0.4225 -0.2475 0.2075 +33976POPC HX 4836 1.313 9.174 15.285 -3.1181 2.8988 1.3317 +33976POPC HY 4837 1.353 9.336 15.324 2.9377 1.5103 0.4042 +33976POPC O31 4838 1.477 9.187 15.412 -0.0284 -0.3628 -0.4562 +33976POPC C31 4839 1.421 9.189 15.531 0.7860 0.0159 0.5294 +33976POPC O32 4840 1.304 9.227 15.555 -0.1856 0.5790 0.0933 +33976POPC C32 4841 1.518 9.140 15.632 -0.2980 -0.8063 -0.1633 +33976POPC H2X 4842 1.583 9.226 15.659 -1.9415 0.1683 0.8458 +33976POPC H2Y 4843 1.575 9.058 15.582 1.5317 -1.7636 3.1766 +33976POPC C23 4844 1.729 9.660 15.262 0.1682 0.4620 -0.5133 +33976POPC H3R 4845 1.658 9.737 15.223 0.3561 0.6010 -0.5836 +33976POPC H3S 4846 1.827 9.707 15.239 1.1074 -1.6706 -1.1522 +33976POPC C24 4847 1.713 9.658 15.412 0.2823 0.2909 0.0309 +33976POPC H4R 4848 1.788 9.584 15.447 1.8567 1.9666 0.3869 +33976POPC H4S 4849 1.609 9.627 15.437 0.5576 -0.0965 0.7529 +33976POPC C25 4850 1.755 9.795 15.476 0.8427 -0.0396 0.1909 +33976POPC H5R 4851 1.675 9.869 15.453 0.3889 0.0054 1.7430 +33976POPC H5S 4852 1.842 9.833 15.419 0.4501 0.6940 0.0664 +33976POPC C26 4853 1.785 9.781 15.626 0.1613 0.5441 0.7104 +33976POPC H6R 4854 1.865 9.712 15.658 -0.9862 0.1258 2.9375 +33976POPC H6S 4855 1.695 9.742 15.679 1.1570 0.1129 2.1381 +33976POPC C27 4856 1.817 9.925 15.680 -0.0137 -0.3692 0.6780 +33976POPC H7R 4857 1.726 9.988 15.669 2.0942 2.6389 -1.1028 +33976POPC H7S 4858 1.902 9.969 15.623 -0.9818 -1.0936 -1.4256 +33976POPC C28 4859 1.850 9.922 15.834 0.9694 -0.1244 0.8412 +33976POPC H8R 4860 1.909 9.830 15.855 1.9784 0.4395 0.5568 +33976POPC H8S 4861 1.750 9.913 15.882 0.3823 2.8016 0.3800 +33976POPC C29 4862 1.916 10.043 15.892 0.5142 -0.6422 -0.2313 +33976POPC H91 4863 1.884 10.146 15.868 2.8630 0.2767 0.2880 +33976POPC C210 4864 2.020 10.038 15.983 -0.1246 -0.6200 0.3170 +33976POPC H101 4865 2.069 10.125 16.030 1.0480 -1.5847 0.9337 +33976POPC C211 4866 2.090 9.919 16.042 1.0384 -0.0207 0.2494 +33976POPC H11R 4867 2.187 9.903 15.990 1.1693 0.9667 0.1729 +33976POPC H11S 4868 2.020 9.833 16.035 1.2107 -0.0545 -1.7991 +33976POPC C212 4869 2.130 9.942 16.194 0.3348 -0.0203 -0.5154 +33976POPC H12R 4870 2.186 10.038 16.192 -1.3249 1.0361 1.0023 +33976POPC H12S 4871 2.200 9.858 16.214 0.1675 0.0974 0.6030 +33976POPC C213 4872 2.016 9.943 16.281 -0.0135 0.2619 -0.2604 +33976POPC H13R 4873 1.952 9.852 16.278 0.7113 -0.2390 -0.8316 +33976POPC H13S 4874 1.945 10.028 16.266 0.0726 0.1336 -1.4612 +33976POPC C214 4875 2.061 9.953 16.430 -0.3883 0.0314 -0.2991 +33976POPC H14R 4876 2.106 10.054 16.444 0.6447 -0.4778 0.2167 +33976POPC H14S 4877 2.146 9.881 16.439 1.3512 1.9549 -0.6158 +33976POPC C215 4878 1.952 9.930 16.532 0.6534 0.1180 1.1508 +33976POPC H15R 4879 1.908 9.828 16.524 0.0490 0.5441 -2.7355 +33976POPC H15S 4880 1.869 9.993 16.494 -0.7371 -2.2252 0.0840 +33976POPC C216 4881 1.983 9.959 16.676 -0.2029 -0.6084 -0.2513 +33976POPC H16R 4882 1.895 9.967 16.742 0.2790 0.1251 0.3163 +33976POPC H16S 4883 2.038 10.055 16.681 0.9095 -1.2809 2.4100 +33976POPC C217 4884 2.071 9.854 16.750 -0.5999 -0.1256 0.2918 +33976POPC H17R 4885 2.162 9.851 16.687 -0.6675 -1.5753 0.2281 +33976POPC H17S 4886 2.027 9.752 16.748 -0.2931 -0.2922 1.2175 +33976POPC C218 4887 2.108 9.897 16.890 0.7286 0.7332 0.1023 +33976POPC H18R 4888 2.200 9.959 16.896 0.8911 1.0669 -3.5059 +33976POPC H18S 4889 2.141 9.809 16.950 1.6772 0.6870 -0.4602 +33976POPC H18T 4890 2.021 9.944 16.940 1.3163 0.3596 1.5344 +33976POPC C33 4891 1.464 9.103 15.772 0.2266 0.6129 -0.5532 +33976POPC H3X 4892 1.419 9.001 15.770 2.1135 -0.3401 1.5891 +33976POPC H3Y 4893 1.390 9.178 15.808 -1.0366 -0.3761 -0.9955 +33976POPC C34 4894 1.585 9.110 15.871 0.2031 -0.2373 -0.0402 +33976POPC H4X 4895 1.644 9.203 15.861 -2.2508 1.5207 0.8908 +33976POPC H4Y 4896 1.659 9.029 15.856 -0.5122 -1.1902 1.2780 +33976POPC C35 4897 1.542 9.099 16.015 -0.3407 0.4114 -0.2882 +33976POPC H5X 4898 1.509 8.994 16.029 -0.3584 0.3400 -0.8485 +33976POPC H5Y 4899 1.456 9.166 16.036 0.6528 1.3834 0.9095 +33976POPC C36 4900 1.655 9.136 16.108 -0.2845 -0.5121 -0.2207 +33976POPC H6X 4901 1.674 9.244 16.092 -1.3446 -0.2775 0.0210 +33976POPC H6Y 4902 1.751 9.092 16.072 -0.1123 -1.8360 1.6568 +33976POPC C37 4903 1.615 9.104 16.253 0.1260 -0.0615 -0.1808 +33976POPC H7X 4904 1.609 8.994 16.266 1.8293 -0.0386 1.1696 +33976POPC H7Y 4905 1.520 9.153 16.283 -1.3344 0.3657 -4.7552 +33976POPC C38 4906 1.727 9.145 16.347 -0.3803 -0.4419 -0.2844 +33976POPC H8X 4907 1.767 9.247 16.329 -0.7736 -0.0668 0.8711 +33976POPC H8Y 4908 1.809 9.072 16.325 -0.0919 0.5308 -2.7044 +33976POPC C39 4909 1.698 9.131 16.499 -0.3233 -0.2580 0.0482 +33976POPC H9X 4910 1.636 9.041 16.521 0.2586 -0.6709 0.0095 +33976POPC H9Y 4911 1.639 9.223 16.521 1.7052 1.2104 -0.3917 +33976POPC C310 4912 1.832 9.128 16.575 0.3015 0.5462 -0.4405 +33976POPC H10X 4913 1.920 9.176 16.527 1.5770 1.4848 2.5901 +33976POPC H10Y 4914 1.863 9.022 16.577 1.5951 0.9191 0.4464 +33976POPC C311 4915 1.819 9.183 16.721 0.6282 0.2636 -0.0299 +33976POPC H11X 4916 1.755 9.122 16.789 -2.7980 1.6192 -1.8101 +33976POPC H11Y 4917 1.757 9.275 16.715 -1.2479 -1.0500 -2.4918 +33976POPC C312 4918 1.954 9.200 16.784 0.1826 0.2796 -0.5594 +33976POPC H12X 4919 2.019 9.264 16.721 0.1196 0.3064 -0.5971 +33976POPC H12Y 4920 2.010 9.104 16.784 -2.4883 -1.4308 1.5394 +33976POPC C313 4921 1.962 9.256 16.927 0.9539 -0.1735 -0.3464 +33976POPC H13X 4922 2.072 9.246 16.945 0.6772 -2.9930 0.2837 +33976POPC H13Y 4923 1.906 9.194 17.001 0.7003 3.1217 2.4787 +33976POPC C314 4924 1.925 9.405 16.956 0.4337 -0.3934 -0.5281 +33976POPC H14X 4925 1.815 9.416 16.944 0.4689 2.3036 0.8140 +33976POPC H14Y 4926 1.976 9.472 16.884 0.7238 2.1451 1.8791 +33976POPC C315 4927 1.972 9.455 17.097 -0.6514 -0.6830 0.1452 +33976POPC H15X 4928 1.955 9.368 17.164 -2.3711 -1.0369 -0.7098 +33976POPC H15Y 4929 1.904 9.535 17.133 0.9614 -0.4686 3.0163 +33976POPC C316 4930 2.121 9.487 17.111 -0.0971 -0.2112 0.4577 +33976POPC H16X 4931 2.185 9.397 17.098 2.8269 1.6912 0.8287 +33976POPC H16Y 4932 2.142 9.545 17.203 -2.0599 1.2639 0.0365 +33976POPC H16Z 4933 2.142 9.560 17.030 -1.9621 -0.3508 -0.1979 +33977POPC N 4934 0.958 2.946 14.577 0.5241 -0.5135 0.3065 +33977POPC C12 4935 0.991 2.897 14.723 -0.4145 -0.4092 0.0114 +33977POPC H12A 4936 1.077 2.945 14.767 -0.9088 -0.5733 1.1823 +33977POPC H12B 4937 1.000 2.790 14.729 -2.9727 -0.7492 -0.8378 +33977POPC C13 4938 0.955 3.097 14.566 -0.3534 -0.4677 0.4238 +33977POPC H13A 4939 0.872 3.144 14.616 -0.9285 -0.0191 -0.9242 +33977POPC H13B 4940 1.043 3.143 14.610 -0.6101 -0.6183 1.1095 +33977POPC H13C 4941 0.953 3.121 14.461 1.4569 0.6612 0.6015 +33977POPC C14 4942 1.057 2.896 14.476 -0.2582 -0.0724 0.0825 +33977POPC H14A 4943 1.021 2.903 14.375 -0.4688 0.3312 0.1825 +33977POPC H14B 4944 1.152 2.945 14.488 0.1091 -0.7872 0.1682 +33977POPC H14C 4945 1.069 2.790 14.491 2.1814 0.3209 1.5191 +33977POPC C15 4946 0.824 2.898 14.524 -0.7180 0.1911 -0.5777 +33977POPC H15A 4947 0.839 2.801 14.478 -2.5448 -0.4590 0.0955 +33977POPC H15B 4948 0.786 2.948 14.436 2.9079 -1.3251 -3.2541 +33977POPC H15C 4949 0.751 2.885 14.602 -0.2917 1.6010 0.0805 +33977POPC C11 4950 0.880 2.929 14.833 -0.0402 -0.1786 -0.6383 +33977POPC H11A 4951 0.890 3.039 14.845 -0.1776 -0.1675 -0.6306 +33977POPC H11B 4952 0.912 2.887 14.931 -1.9454 2.5332 1.2934 +33977POPC P 4953 0.685 2.750 14.849 -0.2445 -0.1368 -0.2212 +33977POPC O13 4954 0.794 2.662 14.887 -0.1291 0.2049 0.2798 +33977POPC O14 4955 0.594 2.709 14.742 0.0534 -0.2431 -0.0412 +33977POPC O12 4956 0.748 2.888 14.806 -0.0403 -0.4629 0.4739 +33977POPC O11 4957 0.602 2.779 14.982 -0.4295 -0.0851 -0.0221 +33977POPC C1 4958 0.543 2.901 15.012 -0.0913 -0.3077 0.0628 +33977POPC HA 4959 0.440 2.881 15.046 0.6291 0.7163 3.1982 +33977POPC HB 4960 0.524 2.967 14.924 -1.7669 -2.2402 -1.1123 +33977POPC C2 4961 0.619 2.979 15.122 0.0305 -0.1930 -0.5389 +33977POPC HS 4962 0.698 3.046 15.080 2.3304 -0.4525 2.9600 +33977POPC O21 4963 0.678 2.883 15.210 0.4800 0.3099 0.2009 +33977POPC C21 4964 0.758 2.929 15.304 -0.2360 0.0511 0.0027 +33977POPC O22 4965 0.802 3.042 15.307 -0.0682 0.2572 -0.1134 +33977POPC C22 4966 0.783 2.814 15.402 -0.6385 0.1496 0.3524 +33977POPC H2R 4967 0.822 2.731 15.338 0.3810 0.8544 0.0307 +33977POPC H2S 4968 0.680 2.785 15.431 -1.3580 1.6132 -0.6436 +33977POPC C3 4969 0.523 3.071 15.203 0.6447 0.0953 -0.0014 +33977POPC HX 4970 0.496 3.141 15.120 2.5072 -0.9554 -1.5724 +33977POPC HY 4971 0.584 3.130 15.275 -0.7151 -0.3899 1.6039 +33977POPC O31 4972 0.413 2.996 15.259 0.4887 -0.4283 0.0858 +33977POPC C31 4973 0.300 3.065 15.267 0.5559 0.0621 0.6217 +33977POPC O32 4974 0.290 3.179 15.222 0.2639 -0.5142 -0.9439 +33977POPC C32 4975 0.195 2.986 15.343 0.0990 -0.6814 0.0946 +33977POPC H2X 4976 0.209 3.024 15.446 0.4773 -1.4931 0.3517 +33977POPC H2Y 4977 0.217 2.877 15.341 0.8014 -0.5400 -0.3228 +33977POPC C23 4978 0.878 2.848 15.514 0.4003 0.1759 -0.1287 +33977POPC H3R 4979 0.964 2.905 15.473 -0.5423 1.4582 -0.3836 +33977POPC H3S 4980 0.922 2.750 15.544 -1.7114 -1.9593 -3.3253 +33977POPC C24 4981 0.801 2.916 15.628 -0.7449 0.0672 -0.4561 +33977POPC H4R 4982 0.715 2.867 15.680 -0.8524 -1.2974 -1.8553 +33977POPC H4S 4983 0.757 3.008 15.586 -0.8481 -0.0366 -0.5753 +33977POPC C25 4984 0.887 2.951 15.747 -0.7501 0.1243 -0.1269 +33977POPC H5R 4985 0.977 3.013 15.725 -0.8800 0.2065 -0.4287 +33977POPC H5S 4986 0.923 2.858 15.796 -1.0328 -0.3013 -0.7100 +33977POPC C26 4987 0.791 3.027 15.849 0.6887 -0.0140 0.6806 +33977POPC H6R 4988 0.719 2.956 15.894 0.5368 -1.0153 -1.0686 +33977POPC H6S 4989 0.739 3.105 15.790 1.1756 0.1788 0.4971 +33977POPC C27 4990 0.852 3.110 15.961 -0.3575 -0.2743 0.1704 +33977POPC H7R 4991 0.896 3.201 15.914 -2.4820 0.2405 -0.9572 +33977POPC H7S 4992 0.932 3.040 15.993 2.3412 1.6449 -1.8495 +33977POPC C28 4993 0.745 3.142 16.066 0.2801 0.5575 0.1768 +33977POPC H8R 4994 0.699 3.047 16.101 -2.5767 1.4887 -0.7627 +33977POPC H8S 4995 0.669 3.202 16.011 0.3309 1.1423 0.7401 +33977POPC C29 4996 0.809 3.223 16.173 -0.1690 0.3892 0.2860 +33977POPC H91 4997 0.876 3.304 16.141 0.9843 -1.3056 -1.8915 +33977POPC C210 4998 0.788 3.208 16.304 -0.8300 -0.1582 -0.2259 +33977POPC H101 4999 0.848 3.268 16.373 -1.5387 1.0974 -0.6711 +33977POPC C211 5000 0.701 3.104 16.371 0.1670 -0.2195 -1.1042 +33977POPC H11R 5001 0.739 3.068 16.468 -0.8955 -0.0533 -0.6081 +33977POPC H11S 5002 0.691 3.011 16.311 -0.3931 -2.4920 2.2351 +33977POPC C212 5003 0.553 3.148 16.384 0.0422 -0.6222 -0.0375 +33977POPC H12R 5004 0.486 3.059 16.393 -1.4119 0.2624 -1.5471 +33977POPC H12S 5005 0.521 3.205 16.295 1.4077 -0.3763 -0.3784 +33977POPC C213 5006 0.533 3.234 16.511 -0.3463 0.2131 -0.4738 +33977POPC H13R 5007 0.571 3.337 16.494 -1.1298 0.1776 -2.8060 +33977POPC H13S 5008 0.592 3.198 16.598 0.9628 0.1998 -1.3345 +33977POPC C214 5009 0.383 3.242 16.553 -0.5170 -0.4488 0.1565 +33977POPC H14R 5010 0.341 3.141 16.575 -3.7130 0.8815 0.7415 +33977POPC H14S 5011 0.323 3.276 16.466 1.1945 -2.2108 -1.8416 +33977POPC C215 5012 0.354 3.335 16.672 -0.0351 -0.0685 0.2728 +33977POPC H15R 5013 0.400 3.432 16.645 0.2214 -0.5837 -1.2145 +33977POPC H15S 5014 0.396 3.286 16.763 0.9910 -0.8338 -0.5982 +33977POPC C216 5015 0.206 3.363 16.701 0.2677 0.1840 0.1921 +33977POPC H16R 5016 0.160 3.381 16.601 2.9468 -2.0943 -1.6094 +33977POPC H16S 5017 0.183 3.443 16.774 -2.6502 -0.0045 -0.3737 +33977POPC C217 5018 0.143 3.245 16.770 -0.8574 0.2108 -0.4017 +33977POPC H17R 5019 0.214 3.214 16.849 -0.2430 -1.1972 -1.4772 +33977POPC H17S 5020 0.135 3.151 16.712 -3.1804 0.5540 -0.7594 +33977POPC C218 5021 0.008 3.273 16.837 -0.6915 -0.0837 0.8647 +33977POPC H18R 5022 -0.045 3.341 16.767 0.6993 0.1834 0.0445 +33977POPC H18S 5023 0.017 3.316 16.939 0.1389 0.5151 0.5458 +33977POPC H18T 5024 -0.050 3.178 16.837 2.7285 -2.3873 -0.9579 +33977POPC C33 5025 0.048 3.005 15.295 0.6813 -0.1485 -0.4472 +33977POPC H3X 5026 0.038 2.989 15.186 1.7344 -0.1225 -0.5482 +33977POPC H3Y 5027 0.021 3.113 15.305 0.7891 -0.1718 0.1439 +33977POPC C34 5028 -0.058 2.927 15.373 0.6098 -0.2858 -0.3112 +33977POPC H4X 5029 -0.034 2.819 15.366 1.5719 -0.0947 -0.0174 +33977POPC H4Y 5030 -0.160 2.940 15.330 0.1657 -1.0044 0.4839 +33977POPC C35 5031 -0.068 2.976 15.518 -0.7203 -0.0072 0.0940 +33977POPC H5X 5032 -0.174 3.010 15.523 -0.4168 0.8737 0.8717 +33977POPC H5Y 5033 -0.010 3.070 15.528 -1.7737 0.5510 1.2584 +33977POPC C36 5034 -0.018 2.874 15.616 -0.5808 -0.1295 -0.0307 +33977POPC H6X 5035 0.088 2.857 15.589 -0.4001 1.4232 -0.3952 +33977POPC H6Y 5036 -0.062 2.773 15.604 2.1248 -1.3668 -0.1032 +33977POPC C37 5037 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16.003 0.1419 -0.2008 -0.1120 +33979POPC H14R 5278 6.665 -0.711 16.059 -1.0441 -0.3962 1.0539 +33979POPC H14S 5279 6.573 -0.688 15.907 -1.6576 -1.7074 1.1042 +33979POPC C215 5280 6.473 -0.612 16.094 0.0690 0.0550 0.1809 +33979POPC H15R 5281 6.402 -0.565 16.022 0.9097 -0.2831 -0.8952 +33979POPC H15S 5282 6.500 -0.531 16.166 -0.8602 0.1735 0.4069 +33979POPC C216 5283 6.409 -0.741 16.143 -0.4515 0.6851 0.1348 +33979POPC H16R 5284 6.407 -0.817 16.062 1.4581 0.8238 -0.0932 +33979POPC H16S 5285 6.308 -0.718 16.182 0.2441 -1.0717 3.3771 +33979POPC C217 5286 6.470 -0.799 16.272 -0.0082 -0.1415 -0.2124 +33979POPC H17R 5287 6.473 -0.719 16.348 -0.3346 -0.2458 -0.0866 +33979POPC H17S 5288 6.575 -0.830 16.251 -0.8125 -2.7505 -0.7696 +33979POPC C218 5289 6.397 -0.922 16.325 0.7643 -0.5596 -0.7965 +33979POPC H18R 5290 6.358 -0.987 16.243 0.5195 -1.5018 0.0487 +33979POPC H18S 5291 6.309 -0.889 16.384 0.3273 -1.5921 -0.8556 +33979POPC H18T 5292 6.457 -0.990 16.390 0.7773 0.7360 0.6001 +33979POPC C33 5293 7.172 1.111 15.891 0.7046 -0.6844 0.1016 +33979POPC H3X 5294 7.079 1.159 15.929 0.2716 -0.0376 -1.6383 +33979POPC H3Y 5295 7.228 1.206 15.875 -0.9578 0.1433 -1.2189 +33979POPC C34 5296 7.235 1.018 15.999 -0.8466 0.4451 0.3721 +33979POPC H4X 5297 7.277 1.091 16.072 -0.9954 2.1164 -1.1386 +33979POPC H4Y 5298 7.313 0.952 15.956 -2.2974 -0.3386 -1.2009 +33979POPC C35 5299 7.129 0.927 16.066 -0.6329 -0.5595 0.7799 +33979POPC H5X 5300 7.182 0.854 16.131 -0.3570 1.3184 2.7682 +33979POPC H5Y 5301 7.091 0.878 15.974 1.4237 -0.2011 -0.3070 +33979POPC C36 5302 7.035 0.986 16.162 -0.7078 0.3637 -0.1453 +33979POPC H6X 5303 6.965 1.058 16.115 3.1858 3.5330 -1.6813 +33979POPC H6Y 5304 7.087 1.057 16.229 -0.0917 0.2832 -0.5244 +33979POPC C37 5305 6.948 0.890 16.239 0.2116 0.3222 0.2361 +33979POPC H7X 5306 7.012 0.828 16.305 -1.3212 -0.7098 0.8109 +33979POPC H7Y 5307 6.892 0.818 16.177 -0.7542 1.0009 0.2913 +33979POPC C38 5308 6.848 0.976 16.320 -0.3514 0.2742 -0.4243 +33979POPC H8X 5309 6.784 1.039 16.255 1.0378 1.4124 -0.7364 +33979POPC H8Y 5310 6.905 1.049 16.381 0.7483 -0.3974 -0.6279 +33979POPC C39 5311 6.759 0.887 16.416 0.1588 -0.0437 0.1619 +33979POPC H9X 5312 6.726 0.801 16.355 0.2112 0.1313 -0.1144 +33979POPC H9Y 5313 6.666 0.931 16.459 -1.2204 -2.0666 -0.6037 +33979POPC C310 5314 6.830 0.849 16.546 -0.6912 0.1977 0.2343 +33979POPC H10X 5315 6.932 0.806 16.536 -0.1560 1.2428 1.0041 +33979POPC H10Y 5316 6.777 0.768 16.600 -0.2130 -0.6203 -0.5087 +33979POPC C311 5317 6.848 0.966 16.645 -0.1409 -0.3299 0.0621 +33979POPC H11X 5318 6.747 1.007 16.668 0.0617 0.7257 -0.8630 +33979POPC H11Y 5319 6.912 1.040 16.592 -1.1578 -0.2623 -1.1082 +33979POPC C312 5320 6.915 0.930 16.778 -0.4060 0.3508 -0.0168 +33979POPC H12X 5321 7.023 0.908 16.762 -0.1357 -0.7546 2.7655 +33979POPC H12Y 5322 6.874 0.846 16.838 1.0403 0.2368 0.8739 +33979POPC C313 5323 6.909 1.047 16.882 0.0644 0.3331 0.0139 +33979POPC H13X 5324 6.934 1.133 16.816 2.3580 1.5721 2.3259 +33979POPC H13Y 5325 6.994 1.035 16.952 1.6078 0.5175 -1.7310 +33979POPC C314 5326 6.771 1.064 16.952 0.1124 -0.1537 0.2147 +33979POPC H14X 5327 6.733 0.966 16.988 -2.5031 -0.0538 -1.9693 +33979POPC H14Y 5328 6.698 1.088 16.872 2.0475 -1.2377 -2.0119 +33979POPC C315 5329 6.769 1.172 17.069 -0.0600 0.4475 0.6130 +33979POPC H15X 5330 6.809 1.261 17.016 -0.1198 -1.3775 -2.7322 +33979POPC H15Y 5331 6.840 1.145 17.149 1.5166 0.6457 -0.6747 +33979POPC C316 5332 6.643 1.216 17.140 0.5570 0.3492 -0.3792 +33979POPC H16X 5333 6.670 1.302 17.205 0.3157 0.3301 -0.2537 +33979POPC H16Y 5334 6.601 1.131 17.198 0.6175 0.3406 -0.3483 +33979POPC H16Z 5335 6.575 1.258 17.062 0.4217 -1.3888 -1.2456 +33980POPC N 5336 11.055 8.268 15.035 -0.2141 0.0095 0.0184 +33980POPC C12 5337 10.915 8.316 14.997 0.2230 0.1452 -0.4505 +33980POPC H12A 5338 10.858 8.227 14.975 1.5006 -0.5016 -1.3017 +33980POPC H12B 5339 10.916 8.374 14.905 -2.3200 -0.9272 -1.2255 +33980POPC C13 5340 11.061 8.171 15.146 0.2460 -0.3398 0.0290 +33980POPC H13A 5341 11.006 8.214 15.229 0.5606 3.5105 -1.5510 +33980POPC H13B 5342 10.999 8.086 15.120 -0.5811 0.5065 -0.8942 +33980POPC H13C 5343 11.160 8.146 15.180 -0.4135 0.2264 2.5731 +33980POPC C14 5344 11.135 8.205 14.914 0.5394 1.0969 0.0872 +33980POPC H14A 5345 11.147 8.283 14.840 -0.0790 0.2738 -0.9041 +33980POPC H14B 5346 11.235 8.178 14.943 0.9838 -2.9178 -4.0378 +33980POPC H14C 5347 11.082 8.122 14.870 -1.7318 1.9045 1.1112 +33980POPC C15 5348 11.136 8.384 15.079 -0.7440 -0.3177 0.1379 +33980POPC H15A 5349 11.126 8.471 15.016 1.3820 1.2375 1.7980 +33980POPC H15B 5350 11.241 8.360 15.086 -0.6559 -0.5749 -1.5272 +33980POPC H15C 5351 11.101 8.415 15.176 -2.1809 -3.1765 0.6547 +33980POPC C11 5352 10.835 8.398 15.099 0.4585 0.7517 -0.0102 +33980POPC H11A 5353 10.900 8.486 15.121 2.1703 -0.6169 0.6792 +33980POPC H11B 5354 10.806 8.345 15.192 -0.3020 -0.1936 -0.7561 +33980POPC P 5355 10.591 8.378 15.020 0.5663 0.1771 -0.2337 +33980POPC O13 5356 10.611 8.234 15.016 0.3632 -0.2928 0.4389 +33980POPC O14 5357 10.512 8.435 14.907 0.0115 0.1386 -0.1664 +33980POPC O12 5358 10.730 8.443 15.021 0.8580 0.0152 -0.0014 +33980POPC O11 5359 10.526 8.424 15.147 0.3102 0.5158 0.0680 +33980POPC C1 5360 10.413 8.352 15.193 0.3613 -0.5370 -0.5046 +33980POPC HA 5361 10.354 8.301 15.114 -1.9588 0.5940 0.4140 +33980POPC HB 5362 10.331 8.419 15.227 0.0329 -1.2924 0.2381 +33980POPC C2 5363 10.455 8.263 15.317 0.6227 -0.5279 0.0343 +33980POPC HS 5364 10.363 8.209 15.346 1.1275 -0.8194 1.1266 +33980POPC O21 5365 10.503 8.338 15.431 -0.6024 -0.6128 0.0383 +33980POPC C21 5366 10.395 8.392 15.499 0.1052 0.1846 0.6767 +33980POPC O22 5367 10.278 8.386 15.468 0.4520 0.0280 -0.9906 +33980POPC C22 5368 10.435 8.466 15.625 0.3030 -0.1021 0.3154 +33980POPC H2R 5369 10.395 8.568 15.610 1.2143 0.1685 -0.3465 +33980POPC H2S 5370 10.543 8.488 15.639 -0.1094 1.0689 1.8393 +33980POPC C3 5371 10.560 8.149 15.287 -0.2932 -0.1782 -0.0281 +33980POPC HX 5372 10.654 8.194 15.249 -0.2218 1.1201 1.5595 +33980POPC HY 5373 10.532 8.080 15.205 0.0534 1.7528 -1.8751 +33980POPC O31 5374 10.590 8.068 15.407 0.0834 -0.0459 0.3345 +33980POPC C31 5375 10.684 7.976 15.391 0.5680 0.9015 0.1394 +33980POPC O32 5376 10.749 7.962 15.290 -0.9957 -0.8278 -0.2385 +33980POPC C32 5377 10.690 7.883 15.512 -0.4962 -0.5153 -0.7387 +33980POPC H2X 5378 10.756 7.799 15.482 -2.7448 -1.8403 -2.3348 +33980POPC H2Y 5379 10.593 7.830 15.527 0.1917 -1.9764 -1.2830 +33980POPC C23 5380 10.390 8.391 15.746 -0.1681 -0.1808 0.2536 +33980POPC H3R 5381 10.284 8.367 15.721 0.0476 -2.3343 1.1107 +33980POPC H3S 5382 10.383 8.459 15.834 -0.5753 0.1267 -0.0133 +33980POPC C24 5383 10.464 8.262 15.786 0.3059 -0.4645 0.1200 +33980POPC H4R 5384 10.568 8.270 15.825 -0.1255 0.4447 1.1364 +33980POPC H4S 5385 10.480 8.200 15.695 0.3546 0.6648 -0.6527 +33980POPC C25 5386 10.374 8.188 15.880 0.0372 -0.1037 -0.1030 +33980POPC H5R 5387 10.381 8.082 15.846 1.7439 0.2168 -0.8828 +33980POPC H5S 5388 10.270 8.219 15.858 0.2502 0.1054 -0.8124 +33980POPC C26 5389 10.414 8.186 16.028 0.2413 -0.1649 0.5106 +33980POPC H6R 5390 10.419 8.290 16.065 0.2212 -0.4233 1.2546 +33980POPC H6S 5391 10.517 8.147 16.042 1.4038 2.0401 -1.2933 +33980POPC C27 5392 10.316 8.098 16.118 0.4379 -0.0592 -0.0465 +33980POPC H7R 5393 10.326 7.989 16.101 -2.4208 -0.1522 -1.9193 +33980POPC H7S 5394 10.210 8.120 16.092 -0.0712 -0.5420 1.5370 +33980POPC C28 5395 10.336 8.128 16.266 0.0647 0.9179 0.1058 +33980POPC H8R 5396 10.259 8.062 16.312 2.1223 -0.8513 1.1670 +33980POPC H8S 5397 10.311 8.231 16.301 1.2272 1.0958 0.4480 +33980POPC C29 5398 10.472 8.079 16.317 -0.4395 0.1287 -0.0896 +33980POPC H91 5399 10.480 7.969 16.310 -1.4121 0.0256 0.1954 +33980POPC C210 5400 10.574 8.150 16.365 -0.5469 -0.2094 -0.4638 +33980POPC H101 5401 10.665 8.102 16.405 -0.4871 -0.0499 -0.4093 +33980POPC C211 5402 10.581 8.302 16.376 0.0695 -0.6312 0.4937 +33980POPC H11R 5403 10.482 8.351 16.364 -0.6965 -2.1396 0.3856 +33980POPC H11S 5404 10.638 8.360 16.301 -2.3089 1.8869 0.4436 +33980POPC C212 5405 10.643 8.346 16.509 -0.0931 -0.0883 0.0708 +33980POPC H12R 5406 10.640 8.457 16.504 0.5005 -0.0801 -0.0838 +33980POPC H12S 5407 10.747 8.312 16.524 0.0724 1.5085 3.2884 +33980POPC C213 5408 10.581 8.299 16.642 0.7624 -0.1791 -0.5233 +33980POPC H13R 5409 10.609 8.192 16.644 1.5401 -0.0176 -1.6147 +33980POPC H13S 5410 10.472 8.311 16.623 0.1610 -1.6394 1.6578 +33980POPC C214 5411 10.626 8.365 16.767 -0.0141 -0.0591 -0.7567 +33980POPC H14R 5412 10.734 8.341 16.780 -0.3559 -0.5438 1.6511 +33980POPC H14S 5413 10.574 8.324 16.856 1.3025 -1.4440 -0.5862 +33980POPC C215 5414 10.616 8.515 16.764 -0.2326 0.0558 -0.6160 +33980POPC H15R 5415 10.507 8.527 16.745 -0.2854 -1.3890 -1.3349 +33980POPC H15S 5416 10.675 8.568 16.687 -1.5120 3.6277 0.6528 +33980POPC C216 5417 10.653 8.594 16.891 -0.1032 0.6450 -0.5607 +33980POPC H16R 5418 10.604 8.547 16.979 0.4854 1.1772 0.0661 +33980POPC H16S 5419 10.619 8.698 16.875 -0.6282 0.1536 -2.9937 +33980POPC C217 5420 10.797 8.582 16.924 -0.0152 -0.4699 0.7996 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-0.3085 0.1325 +33980POPC H6X 5437 10.786 7.756 15.980 -1.0851 -0.0655 -1.4299 +33980POPC H6Y 5438 10.657 7.859 16.021 -0.0478 -0.7569 -0.5771 +33980POPC C37 5439 10.838 7.902 16.146 -0.4483 -0.7375 0.9573 +33980POPC H7X 5440 10.809 8.002 16.183 0.1164 -0.6804 1.2669 +33980POPC H7Y 5441 10.946 7.906 16.122 -0.8312 -1.0707 -0.9904 +33980POPC C38 5442 10.795 7.807 16.255 -0.0434 -0.3403 -0.4223 +33980POPC H8X 5443 10.828 7.707 16.218 0.8555 -0.8141 1.5266 +33980POPC H8Y 5444 10.684 7.817 16.260 0.0852 0.9402 0.2876 +33980POPC C39 5445 10.861 7.851 16.380 -0.1932 -0.4948 0.5335 +33980POPC H9X 5446 10.846 7.960 16.366 -1.6116 -0.8677 -1.1247 +33980POPC H9Y 5447 10.969 7.823 16.377 0.5647 2.1828 -1.0439 +33980POPC C310 5448 10.801 7.796 16.509 -0.2759 -0.3975 0.8613 +33980POPC H10X 5449 10.876 7.784 16.590 -0.1802 -2.2023 0.5447 +33980POPC H10Y 5450 10.759 7.695 16.488 -1.9944 0.0468 1.9130 +33980POPC C311 5451 10.692 7.886 16.570 -1.0067 0.3022 0.1740 +33980POPC H11X 5452 10.601 7.878 16.506 -1.7740 -2.6304 1.4522 +33980POPC H11Y 5453 10.722 7.992 16.580 -1.0100 0.1427 2.3331 +33980POPC C312 5454 10.649 7.841 16.704 0.2063 -0.0639 0.2338 +33980POPC H12X 5455 10.741 7.823 16.764 -0.4485 -0.6215 1.0897 +33980POPC H12Y 5456 10.600 7.741 16.710 0.6130 -0.2182 1.3168 +33980POPC C313 5457 10.573 7.947 16.782 0.6586 -0.2916 -0.0051 +33980POPC H13X 5458 10.480 7.975 16.730 1.0961 0.7282 -0.2787 +33980POPC H13Y 5459 10.631 8.042 16.793 -0.1649 0.5087 -2.1603 +33980POPC C314 5460 10.540 7.901 16.924 -0.1105 -0.6345 0.3267 +33980POPC H14X 5461 10.641 7.882 16.968 -0.0245 -0.5633 0.1583 +33980POPC H14Y 5462 10.489 7.802 16.914 3.3765 -2.3710 -2.1859 +33980POPC C315 5463 10.464 8.004 17.016 -0.0512 0.2397 0.9752 +33980POPC H15X 5464 10.502 8.108 17.018 0.4528 0.0828 0.2559 +33980POPC H15Y 5465 10.464 7.955 17.115 -0.3813 -1.1534 0.3132 +33980POPC C316 5466 10.315 8.023 16.972 0.4287 0.3043 0.6780 +33980POPC H16X 5467 10.305 8.040 16.863 -2.8706 0.5087 0.9023 +33980POPC H16Y 5468 10.266 8.108 17.023 0.4715 1.6401 -1.3980 +33980POPC H16Z 5469 10.255 7.933 16.996 2.2449 -1.6259 -1.5237 +33981POPC N 5470 9.359 2.171 14.562 -0.0206 0.2577 -0.0588 +33981POPC C12 5471 9.389 2.140 14.704 0.2008 -0.1712 0.3411 +33981POPC H12A 5472 9.492 2.168 14.724 0.9447 -1.4529 -1.3710 +33981POPC H12B 5473 9.382 2.034 14.721 -1.7403 0.3442 3.6225 +33981POPC C13 5474 9.391 2.316 14.540 0.0820 -0.5934 0.3499 +33981POPC H13A 5475 9.495 2.334 14.565 -0.1061 3.3382 -1.0981 +33981POPC H13B 5476 9.370 2.350 14.440 0.5544 2.2971 1.1565 +33981POPC H13C 5477 9.322 2.371 14.602 2.0361 -0.0567 2.1773 +33981POPC C14 5478 9.452 2.086 14.485 0.5338 0.2360 -0.1711 +33981POPC H14A 5479 9.556 2.103 14.506 0.8836 -2.0268 0.1401 +33981POPC H14B 5480 9.430 1.981 14.496 -2.2399 0.5699 -1.5183 +33981POPC H14C 5481 9.441 2.109 14.380 -0.1484 0.1383 -0.1298 +33981POPC C15 5482 9.212 2.152 14.523 -0.0119 0.1433 -0.4488 +33981POPC H15A 5483 9.187 2.049 14.505 -0.9079 0.7862 -3.6804 +33981POPC H15B 5484 9.201 2.205 14.429 1.3919 2.4170 0.5800 +33981POPC H15C 5485 9.151 2.195 14.600 0.0079 1.4255 -1.1135 +33981POPC C11 5486 9.307 2.208 14.809 0.0495 0.0437 0.1244 +33981POPC H11A 5487 9.345 2.160 14.902 2.4725 1.1480 -0.2218 +33981POPC H11B 5488 9.197 2.191 14.808 0.2066 -1.0090 -0.0040 +33981POPC P 5489 9.444 2.412 14.897 0.1428 -0.0348 0.0762 +33981POPC O13 5490 9.447 2.560 14.888 0.1918 -0.0936 0.4044 +33981POPC O14 5491 9.570 2.347 14.856 -0.3394 -0.4776 -0.2595 +33981POPC O12 5492 9.327 2.350 14.811 0.1594 0.0924 -0.6429 +33981POPC O11 5493 9.417 2.374 15.046 0.4143 0.2057 -0.2574 +33981POPC C1 5494 9.298 2.426 15.107 1.0080 0.1605 -0.4242 +33981POPC HA 5495 9.211 2.428 15.038 -0.2521 -0.2973 1.0921 +33981POPC HB 5496 9.319 2.527 15.146 0.9597 -0.1438 0.3929 +33981POPC C2 5497 9.265 2.345 15.236 0.2688 1.0284 -0.0247 +33981POPC HS 5498 9.168 2.383 15.274 -0.4074 -1.1516 0.5744 +33981POPC O21 5499 9.359 2.356 15.341 0.2640 0.5447 -0.3827 +33981POPC C21 5500 9.364 2.467 15.403 -0.1622 0.3832 -0.4826 +33981POPC O22 5501 9.305 2.568 15.380 0.2626 -0.5586 -0.4095 +33981POPC C22 5502 9.458 2.452 15.526 -0.3191 -0.5007 0.8938 +33981POPC H2R 5503 9.528 2.539 15.526 -0.2906 -0.3202 -3.2956 +33981POPC H2S 5504 9.518 2.359 15.519 -0.0187 -0.1847 -1.6756 +33981POPC C3 5505 9.253 2.195 15.198 -0.3704 0.7297 -0.1454 +33981POPC HX 5506 9.353 2.171 15.156 -1.2359 -1.5394 -1.0964 +33981POPC HY 5507 9.186 2.182 15.110 0.0459 0.2985 -0.4079 +33981POPC O31 5508 9.223 2.117 15.316 0.2408 0.1977 -0.9956 +33981POPC C31 5509 9.248 1.990 15.298 -0.2603 -0.0863 0.3537 +33981POPC O32 5510 9.283 1.936 15.191 -0.8578 -0.6155 0.5445 +33981POPC C32 5511 9.214 1.902 15.420 -0.2167 0.1249 -0.8065 +33981POPC H2X 5512 9.309 1.852 15.447 0.2714 1.5351 0.2105 +33981POPC H2Y 5513 9.131 1.830 15.403 -1.3873 1.5295 -1.2558 +33981POPC C23 5514 9.370 2.432 15.653 -0.3245 -0.0467 0.3403 +33981POPC H3R 5515 9.284 2.502 15.665 0.2505 0.6662 0.3612 +33981POPC H3S 5516 9.443 2.457 15.733 -0.8218 -1.2480 1.1903 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H91 5533 8.940 2.480 16.113 0.3585 0.2243 -0.2391 +33981POPC C210 5534 9.017 2.380 16.285 -0.1947 0.1986 -0.0258 +33981POPC H101 5535 8.951 2.428 16.358 -0.0768 0.3727 -0.0330 +33981POPC C211 5536 9.121 2.305 16.358 -0.5091 -0.2359 -0.5453 +33981POPC H11R 5537 9.218 2.357 16.352 -0.8454 0.3722 -0.7883 +33981POPC H11S 5538 9.139 2.209 16.305 1.4896 0.4637 -1.2389 +33981POPC C212 5539 9.085 2.274 16.498 -0.0925 -0.3958 -0.0016 +33981POPC H12R 5540 8.985 2.226 16.497 -1.4373 2.2243 0.7529 +33981POPC H12S 5541 9.084 2.363 16.564 0.7446 0.5397 -1.1995 +33981POPC C213 5542 9.189 2.179 16.565 -0.1678 0.2730 0.2347 +33981POPC H13R 5543 9.203 2.088 16.503 0.4929 -0.9372 2.0609 +33981POPC H13S 5544 9.133 2.140 16.653 -0.6189 0.1557 -0.1058 +33981POPC C214 5545 9.330 2.235 16.598 -0.0818 0.3571 -0.2762 +33981POPC H14R 5546 9.332 2.314 16.676 -1.0555 -0.4544 0.5994 +33981POPC H14S 5547 9.368 2.279 16.504 -0.5778 0.3537 -0.4806 +33981POPC C215 5548 9.424 2.127 16.655 -0.0902 0.1257 0.0024 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9.575 1.938 16.031 -0.3569 -1.1876 0.7975 +33981POPC C310 5582 9.430 2.036 16.133 0.5308 0.2303 1.2731 +33981POPC H10X 5583 9.445 1.958 16.210 2.8734 0.5805 1.2393 +33981POPC H10Y 5584 9.321 2.059 16.134 0.0153 -1.8666 4.0443 +33981POPC C311 5585 9.523 2.152 16.168 0.4088 0.4436 0.8575 +33981POPC H11X 5586 9.625 2.109 16.184 0.7112 0.4510 -0.8820 +33981POPC H11Y 5587 9.482 2.198 16.260 0.0983 0.3194 0.7809 +33981POPC C312 5588 9.524 2.276 16.078 0.0368 -0.4999 0.1807 +33981POPC H12X 5589 9.430 2.333 16.091 1.4594 1.3266 4.1907 +33981POPC H12Y 5590 9.541 2.247 15.972 -2.1365 -0.6255 -0.1684 +33981POPC C313 5591 9.644 2.359 16.126 -0.5784 -0.2374 0.3814 +33981POPC H13X 5592 9.734 2.296 16.141 -0.7168 -1.2194 -2.3840 +33981POPC H13Y 5593 9.619 2.408 16.223 -2.2254 0.1890 -0.2271 +33981POPC C314 5594 9.688 2.468 16.026 0.2236 -0.7785 0.8057 +33981POPC H14X 5595 9.601 2.534 16.004 -1.3948 -1.9736 3.1775 +33981POPC H14Y 5596 9.728 2.416 15.936 2.2326 0.1371 1.1119 +33981POPC C315 5597 9.804 2.547 16.088 -0.0891 -0.0766 0.3965 +33981POPC H15X 5598 9.877 2.471 16.123 2.4705 0.9760 -2.2007 +33981POPC H15Y 5599 9.776 2.606 16.178 -2.5687 0.5923 -0.7215 +33981POPC C316 5600 9.866 2.631 15.980 0.2207 0.2370 -0.1186 +33981POPC H16X 5601 9.916 2.567 15.904 0.9534 0.3896 0.2272 +33981POPC H16Y 5602 9.946 2.698 16.017 2.3546 -1.1538 -2.0032 +33981POPC H16Z 5603 9.790 2.693 15.926 0.5344 -0.8291 -1.8454 +33982POPC N 5604 0.698 7.219 14.860 -0.4717 0.0305 -0.3718 +33982POPC C12 5605 0.623 7.336 14.916 0.4901 -0.6214 -0.2527 +33982POPC H12A 5606 0.694 7.418 14.922 2.1808 -1.9567 -0.9488 +33982POPC H12B 5607 0.594 7.308 15.016 2.2974 0.2187 0.5633 +33982POPC C13 5608 0.617 7.101 14.864 -0.1701 0.3077 0.7822 +33982POPC H13A 5609 0.654 7.022 14.800 0.6164 1.3183 -0.0434 +33982POPC H13B 5610 0.610 7.062 14.965 -1.9860 0.9602 0.9405 +33982POPC H13C 5611 0.518 7.132 14.833 -0.0569 -0.3418 -0.2745 +33982POPC C14 5612 0.743 7.247 14.719 -0.2956 -0.1076 -0.9876 +33982POPC H14A 5613 0.793 7.342 14.706 1.3648 -0.7080 0.5918 +33982POPC H14B 5614 0.809 7.169 14.684 0.6225 1.0810 -2.0038 +33982POPC H14C 5615 0.658 7.235 14.653 0.4031 -0.3959 -1.8515 +33982POPC C15 5616 0.827 7.191 14.933 -0.5802 0.5440 0.1520 +33982POPC H15A 5617 0.889 7.115 14.889 -0.5232 0.7555 -0.1393 +33982POPC H15B 5618 0.806 7.156 15.033 4.3252 0.8075 1.5349 +33982POPC H15C 5619 0.895 7.274 14.949 -0.4284 0.8869 -1.9896 +33982POPC C11 5620 0.498 7.391 14.847 0.3636 -1.0766 0.3457 +33982POPC H11A 5621 0.513 7.423 14.742 -2.5509 0.1401 0.2023 +33982POPC H11B 5622 0.472 7.483 14.904 -1.9283 -2.1110 1.0883 +33982POPC P 5623 0.280 7.313 14.965 0.3683 0.1579 0.0077 +33982POPC O13 5624 0.226 7.183 15.002 -0.0836 0.2683 0.2210 +33982POPC O14 5625 0.185 7.424 14.918 0.2147 0.5865 -0.6180 +33982POPC O12 5626 0.393 7.291 14.853 0.2627 0.4038 0.4172 +33982POPC O11 5627 0.373 7.369 15.084 -0.1709 -0.1194 0.1848 +33982POPC C1 5628 0.424 7.282 15.191 0.4124 0.3929 -0.0640 +33982POPC HA 5629 0.527 7.311 15.222 0.5679 0.4427 -0.6117 +33982POPC HB 5630 0.455 7.179 15.161 1.6033 -0.5276 3.7459 +33982POPC C2 5631 0.312 7.265 15.301 -0.4948 0.3734 -0.0162 +33982POPC HS 5632 0.223 7.210 15.263 -0.6753 -0.7316 1.8997 +33982POPC O21 5633 0.268 7.397 15.337 0.1491 -0.0414 -0.2224 +33982POPC C21 5634 0.141 7.409 15.381 0.1610 -0.9164 0.4982 +33982POPC O22 5635 0.059 7.322 15.374 0.6390 -0.2200 -0.2221 +33982POPC C22 5636 0.124 7.549 15.436 -0.2248 -0.4971 0.1427 +33982POPC H2R 5637 0.140 7.617 15.350 3.3755 2.5543 2.8170 +33982POPC H2S 5638 0.213 7.582 15.495 0.6555 0.6694 -1.7487 +33982POPC C3 5639 0.365 7.180 15.421 0.2639 0.1210 -0.2215 +33982POPC HX 5640 0.360 7.078 15.378 -3.3525 0.9797 -2.2290 +33982POPC HY 5641 0.291 7.185 15.504 1.5924 0.7841 0.9661 +33982POPC O31 5642 0.497 7.213 15.458 0.1252 -0.5090 -0.1932 +33982POPC C31 5643 0.504 7.316 15.547 0.4440 -0.4176 0.1071 +33982POPC O32 5644 0.410 7.389 15.585 -0.1919 0.2012 0.0679 +33982POPC C32 5645 0.644 7.321 15.609 0.5378 0.4587 -0.2232 +33982POPC H2X 5646 0.707 7.397 15.560 1.3569 0.8953 1.4248 +33982POPC H2Y 5647 0.692 7.221 15.600 -1.2547 -0.7796 2.4374 +33982POPC C23 5648 -0.006 7.557 15.509 -0.1051 0.3825 -0.0573 +33982POPC H3R 5649 -0.009 7.470 15.577 -3.5669 1.1555 0.9386 +33982POPC H3S 5650 -0.083 7.538 15.431 1.8939 0.0832 -2.0769 +33982POPC C24 5651 -0.024 7.673 15.609 0.4204 -0.3185 0.8494 +33982POPC H4R 5652 -0.122 7.665 15.661 -0.2612 -1.3838 -0.5273 +33982POPC H4S 5653 -0.020 7.768 15.551 1.8980 -0.2150 1.0840 +33982POPC C25 5654 0.086 7.673 15.719 -0.0045 -0.2167 0.2083 +33982POPC H5R 5655 0.174 7.726 15.678 0.0892 -0.8082 -0.3742 +33982POPC H5S 5656 0.102 7.564 15.735 0.8929 -0.0002 0.8549 +33982POPC C26 5657 0.033 7.724 15.854 0.9374 0.2540 0.5966 +33982POPC H6R 5658 -0.060 7.670 15.882 0.8344 0.4587 0.6560 +33982POPC H6S 5659 0.026 7.835 15.848 1.1067 0.3383 1.6332 +33982POPC C27 5660 0.131 7.697 15.979 0.5037 -0.1270 0.9077 +33982POPC H7R 5661 0.230 7.742 15.960 0.9997 -0.8363 1.7455 +33982POPC H7S 5662 0.141 7.587 15.972 -0.8974 -0.1669 -1.7128 +33982POPC C28 5663 0.094 7.736 16.125 1.6016 0.4093 -0.4323 +33982POPC H8R 5664 -0.009 7.697 16.139 0.7786 2.1248 -1.3356 +33982POPC H8S 5665 0.080 7.846 16.131 -0.6775 0.1117 0.7598 +33982POPC C29 5666 0.187 7.682 16.231 -0.1078 -0.3074 -0.0492 +33982POPC H91 5667 0.293 7.707 16.220 0.2466 -1.4254 0.5982 +33982POPC C210 5668 0.168 7.605 16.341 0.1974 0.3149 -0.1143 +33982POPC H101 5669 0.257 7.578 16.400 0.0319 -0.1901 -0.0847 +33982POPC C211 5670 0.037 7.539 16.377 0.4416 -0.5522 -0.1786 +33982POPC H11R 5671 -0.042 7.584 16.313 1.0972 0.4645 -0.2995 +33982POPC H11S 5672 0.004 7.566 16.480 -0.3122 2.6381 -1.1488 +33982POPC C212 5673 0.030 7.387 16.368 -0.8077 0.2092 -0.2053 +33982POPC H12R 5674 -0.042 7.337 16.436 -0.5746 -1.0066 -0.8358 +33982POPC H12S 5675 0.130 7.346 16.391 -0.5225 1.6560 1.3359 +33982POPC C213 5676 -0.006 7.333 16.221 -0.3486 -0.8266 -0.4748 +33982POPC H13R 5677 0.017 7.411 16.144 0.5048 -0.1675 0.4211 +33982POPC H13S 5678 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7.224 16.347 -0.0113 0.5590 -0.3234 +33982POPC H8X 5711 0.338 7.171 16.321 -0.3109 1.0481 -0.2301 +33982POPC H8Y 5712 0.423 7.290 16.435 -1.7932 0.2285 -0.2445 +33982POPC C39 5713 0.546 7.124 16.370 -0.2155 -0.2156 0.4569 +33982POPC H9X 5714 0.647 7.171 16.366 0.2185 -1.1414 0.1038 +33982POPC H9Y 5715 0.546 7.048 16.288 0.7278 1.2829 -0.9897 +33982POPC C310 5716 0.552 7.038 16.506 -0.0054 -0.7513 0.9232 +33982POPC H10X 5717 0.447 7.000 16.506 -1.5831 3.1277 0.1677 +33982POPC H10Y 5718 0.571 7.104 16.593 1.8690 0.4390 -0.3366 +33982POPC C311 5719 0.671 6.935 16.524 -0.3415 0.2436 -0.2000 +33982POPC H11X 5720 0.770 6.982 16.505 0.0171 0.2832 1.5860 +33982POPC H11Y 5721 0.649 6.857 16.448 -2.0300 1.1370 -0.6898 +33982POPC C312 5722 0.675 6.869 16.661 -0.3395 0.4903 0.0348 +33982POPC H12X 5723 0.581 6.809 16.663 0.0500 -0.1273 0.9936 +33982POPC H12Y 5724 0.660 6.943 16.743 -0.0591 -0.5998 1.1077 +33982POPC C313 5725 0.801 6.782 16.683 0.5992 0.1336 -0.1260 +33982POPC H13X 5726 0.884 6.855 16.675 -0.3203 1.2995 0.5388 +33982POPC H13Y 5727 0.805 6.707 16.601 -1.5431 0.0749 -0.2337 +33982POPC C314 5728 0.804 6.726 16.826 -0.0467 0.1073 0.1036 +33982POPC H14X 5729 0.701 6.696 16.855 0.0153 0.3725 0.6103 +33982POPC H14Y 5730 0.837 6.805 16.897 0.2558 0.1798 -0.1130 +33982POPC C315 5731 0.909 6.618 16.843 -1.2225 -0.6269 -0.0986 +33982POPC H15X 5732 0.922 6.614 16.953 1.7129 3.7074 -0.0240 +33982POPC H15Y 5733 1.006 6.655 16.802 -1.0989 2.0881 2.2938 +33982POPC C316 5734 0.867 6.486 16.782 0.4804 0.3629 -0.6370 +33982POPC H16X 5735 0.872 6.399 16.851 2.9454 2.1263 1.6245 +33982POPC H16Y 5736 0.933 6.469 16.694 0.3208 0.4046 -0.7651 +33982POPC H16Z 5737 0.761 6.506 16.754 0.9378 1.4200 -1.6701 +33983POPC N 5738 0.305 4.083 14.393 -0.7993 0.4264 0.7445 +33983POPC C12 5739 0.376 4.085 14.524 -0.4018 -0.3535 -0.9015 +33983POPC H12A 5740 0.483 4.078 14.517 -0.1112 2.7626 -0.8874 +33983POPC H12B 5741 0.333 4.005 14.583 -0.1137 -0.1401 -0.3981 +33983POPC C13 5742 0.365 3.973 14.304 0.2668 0.2803 -0.6158 +33983POPC H13A 5743 0.325 3.982 14.204 -1.5057 1.4873 0.1417 +33983POPC H13B 5744 0.473 3.977 14.310 0.2325 -0.3952 1.5016 +33983POPC H13C 5745 0.343 3.873 14.340 0.4486 0.6160 0.4893 +33983POPC C14 5746 0.156 4.056 14.410 -0.4718 -0.4188 0.1788 +33983POPC H14A 5747 0.144 3.955 14.446 -0.5364 0.1517 1.8618 +33983POPC H14B 5748 0.120 4.129 14.481 -1.4265 0.3019 -1.0204 +33983POPC H14C 5749 0.110 4.071 14.314 0.7700 1.6691 -0.1549 +33983POPC C15 5750 0.328 4.206 14.319 -0.8743 0.8296 -0.8742 +33983POPC H15A 5751 0.278 4.205 14.223 -1.4206 0.0985 -0.5998 +33983POPC H15B 5752 0.436 4.209 14.317 -0.6840 -0.2588 2.1084 +33983POPC H15C 5753 0.294 4.295 14.369 -0.0583 1.4008 -1.3089 +33983POPC C11 5754 0.368 4.209 14.624 0.2180 -0.1453 0.8733 +33983POPC H11A 5755 0.401 4.296 14.562 -0.8201 -0.0918 0.3809 +33983POPC H11B 5756 0.432 4.198 14.714 0.8074 0.4362 0.5347 +33983POPC P 5757 0.161 4.137 14.778 0.0532 0.1272 0.0507 +33983POPC O13 5758 0.184 3.994 14.748 0.2188 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0.011 4.805 16.205 0.0476 0.8491 -0.5077 +33983POPC H12R 5808 -0.065 4.868 16.153 0.9928 1.5206 -1.1095 +33983POPC H12S 5809 0.091 4.846 16.140 -1.5346 0.5528 -2.7796 +33983POPC C213 5810 0.010 4.859 16.351 0.1952 -0.8141 0.6322 +33983POPC H13R 5811 0.103 4.835 16.407 0.9001 1.6348 0.6219 +33983POPC H13S 5812 -0.079 4.815 16.402 -1.1987 -0.5272 -1.4266 +33983POPC C214 5813 -0.002 5.009 16.348 0.2940 -0.2899 -0.1309 +33983POPC H14R 5814 -0.042 5.063 16.436 1.5553 -0.0643 0.3251 +33983POPC H14S 5815 -0.067 5.055 16.270 -1.9517 -0.4832 1.5213 +33983POPC C215 5816 0.141 5.067 16.335 -0.1534 -0.3293 -0.8867 +33983POPC H15R 5817 0.180 5.046 16.233 1.4777 -1.0855 -0.1426 +33983POPC H15S 5818 0.211 5.013 16.402 0.5853 2.1243 0.4539 +33983POPC C216 5819 0.148 5.222 16.367 0.5126 0.0456 0.2372 +33983POPC H16R 5820 0.114 5.241 16.471 -0.2609 -1.3542 0.2668 +33983POPC H16S 5821 0.075 5.270 16.298 -1.2594 1.2917 2.8153 +33983POPC C217 5822 0.292 5.279 16.352 0.6312 0.1946 -0.4106 +33983POPC H17R 5823 0.324 5.257 16.248 1.7244 0.2967 -0.1111 +33983POPC H17S 5824 0.363 5.223 16.416 3.4750 1.9504 -1.7894 +33983POPC C218 5825 0.307 5.432 16.370 0.5138 0.9125 0.3237 +33983POPC H18R 5826 0.229 5.470 16.439 -1.2957 0.5241 -1.4090 +33983POPC H18S 5827 0.291 5.493 16.279 1.2586 -0.1883 -0.5697 +33983POPC H18T 5828 0.415 5.447 16.392 0.5615 2.0834 -0.6028 +33983POPC C33 5829 -0.010 4.658 15.446 -0.1427 0.1524 0.1888 +33983POPC H3X 5830 -0.104 4.702 15.406 0.1266 1.6008 1.0750 +33983POPC H3Y 5831 0.073 4.723 15.412 -0.9700 1.1336 0.0018 +33983POPC C34 5832 -0.026 4.668 15.594 0.2358 0.2048 0.6402 +33983POPC H4X 5833 0.074 4.645 15.637 -0.0546 -0.4804 0.9702 +33983POPC H4Y 5834 -0.100 4.593 15.629 -1.9214 0.8201 -2.2334 +33983POPC C35 5835 -0.081 4.805 15.640 -0.0897 -0.6429 0.4934 +33983POPC H5X 5836 -0.128 4.781 15.738 2.1897 -0.9152 1.5891 +33983POPC H5Y 5837 -0.172 4.824 15.579 0.1684 -2.2947 -0.4439 +33983POPC C36 5838 0.022 4.915 15.666 -0.0425 0.0781 0.0847 +33983POPC H6X 5839 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-0.1958 0.5979 -1.0254 +33983POPC C312 5856 0.535 4.726 16.061 -0.0407 0.1284 -0.1592 +33983POPC H12X 5857 0.573 4.657 15.983 0.5824 2.2109 -1.7763 +33983POPC H12Y 5858 0.429 4.696 16.072 -0.3492 0.3617 -2.1381 +33983POPC C313 5859 0.608 4.687 16.192 -0.0401 -0.0681 -0.1761 +33983POPC H13X 5860 0.558 4.600 16.240 0.2761 0.8873 2.0161 +33983POPC H13Y 5861 0.609 4.776 16.258 -1.6744 -0.3753 0.3257 +33983POPC C314 5862 0.757 4.653 16.154 0.2263 -0.0314 0.3323 +33983POPC H14X 5863 0.798 4.739 16.095 -1.3164 1.4031 1.2676 +33983POPC H14Y 5864 0.767 4.570 16.081 -2.7621 1.0184 -1.4614 +33983POPC C315 5865 0.854 4.640 16.273 0.2039 0.2748 -0.4884 +33983POPC H15X 5866 0.855 4.739 16.323 1.9672 0.3088 -0.5007 +33983POPC H15Y 5867 0.956 4.627 16.230 0.5314 0.3590 0.2590 +33983POPC C316 5868 0.825 4.519 16.361 0.1060 0.0800 0.2266 +33983POPC H16X 5869 0.884 4.526 16.455 0.0139 0.4056 0.2609 +33983POPC H16Y 5870 0.844 4.421 16.311 0.4665 -0.5401 1.5307 +33983POPC H16Z 5871 0.723 4.519 16.405 0.3279 2.3484 0.8732 +33984POPC N 5872 4.419 0.435 14.986 -1.2217 -0.2091 -0.1357 +33984POPC C12 5873 4.407 0.316 15.081 0.1062 0.1882 0.4612 +33984POPC H12A 5874 4.471 0.347 15.163 2.6393 1.0708 -1.7194 +33984POPC H12B 5875 4.465 0.231 15.048 1.1455 1.3425 -0.7922 +33984POPC C13 5876 4.358 0.396 14.859 0.5900 0.8169 0.3805 +33984POPC H13A 5877 4.340 0.483 14.798 1.4563 0.1430 -0.8854 +33984POPC H13B 5878 4.418 0.323 14.806 -0.8524 0.4354 -0.7933 +33984POPC H13C 5879 4.266 0.346 14.884 0.1898 0.6418 -1.3817 +33984POPC C14 5880 4.345 0.550 15.037 0.5363 0.0639 -0.6043 +33984POPC H14A 5881 4.242 0.524 15.054 0.4745 0.7851 0.1937 +33984POPC H14B 5882 4.369 0.589 15.135 -0.2416 0.1579 -0.4426 +33984POPC H14C 5883 4.348 0.630 14.965 -1.5673 0.7997 0.0477 +33984POPC C15 5884 4.560 0.477 14.977 0.5394 -0.2375 0.0224 +33984POPC H15A 5885 4.575 0.577 14.941 0.5307 -0.2037 0.1116 +33984POPC H15B 5886 4.621 0.412 14.917 0.5072 0.6081 -0.9555 +33984POPC H15C 5887 4.601 0.470 15.077 -2.1135 1.3152 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H3R 8865 1.834 1.516 15.525 0.5143 -0.4004 0.4414 +34006POPC H3S 8866 1.912 1.676 15.553 0.7292 -0.4201 0.4349 +34006POPC C24 8867 2.032 1.508 15.635 -0.2422 0.0177 0.7543 +34006POPC H4R 8868 1.980 1.527 15.731 0.9928 -0.6355 1.5759 +34006POPC H4S 8869 2.123 1.571 15.642 1.3742 -2.3556 2.4626 +34006POPC C25 8870 2.067 1.364 15.608 -0.1192 0.6906 -0.0657 +34006POPC H5R 8871 2.157 1.344 15.671 -1.2980 -2.8686 0.7270 +34006POPC H5S 8872 2.083 1.347 15.499 -2.2764 2.9469 -0.8393 +34006POPC C26 8873 1.964 1.264 15.658 -0.0437 -0.2125 -0.7321 +34006POPC H6R 8874 2.016 1.167 15.641 2.1086 0.6062 0.6977 +34006POPC H6S 8875 1.867 1.266 15.605 0.0515 -1.0979 -0.9548 +34006POPC C27 8876 1.943 1.268 15.814 0.4229 -0.0978 -0.7950 +34006POPC H7R 8877 1.871 1.185 15.828 -1.0997 1.0322 -1.6044 +34006POPC H7S 8878 1.894 1.364 15.843 1.1046 0.0335 -0.0184 +34006POPC C28 8879 2.063 1.244 15.893 -0.0473 0.5263 0.2686 +34006POPC H8R 8880 2.142 1.321 15.876 -0.6489 1.1207 0.1410 +34006POPC H8S 8881 2.110 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0.0479 0.3977 -0.2784 +34009POPC H14R 9298 9.906 2.725 16.387 0.7548 -1.0520 1.0496 +34009POPC H14S 9299 9.980 2.890 16.372 2.0151 1.0723 0.7542 +34009POPC C215 9300 10.060 2.773 16.544 -0.1481 0.0802 -0.1762 +34009POPC H15R 9301 10.161 2.817 16.557 -0.6509 1.0711 0.4719 +34009POPC H15S 9302 10.063 2.668 16.581 -2.8393 0.5971 1.8477 +34009POPC C216 9303 9.967 2.830 16.646 0.6819 0.0280 -1.1132 +34009POPC H16R 9304 9.872 2.773 16.647 -0.2715 1.5771 -0.4011 +34009POPC H16S 9305 9.940 2.937 16.633 -0.1265 0.3113 2.0566 +34009POPC C217 9306 10.014 2.833 16.793 0.1352 0.1344 0.0805 +34009POPC H17R 9307 10.057 2.732 16.813 1.2535 0.3284 -1.2515 +34009POPC H17S 9308 9.933 2.853 16.866 0.1513 -1.9250 0.7437 +34009POPC C218 9309 10.128 2.932 16.811 0.6195 0.1468 -0.1623 +34009POPC H18R 9310 10.213 2.917 16.742 0.2568 -1.2819 -0.3217 +34009POPC H18S 9311 10.179 2.919 16.909 1.2779 1.1439 -0.3604 +34009POPC H18T 9312 10.085 3.033 16.796 -2.0608 -0.6206 1.6211 +34009POPC C33 9313 9.862 2.064 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2.6767 0.4438 -0.4676 +34009POPC H8Y 9330 10.067 2.152 16.365 0.3800 -1.5864 -0.4777 +34009POPC C39 9331 10.272 2.189 16.399 0.0841 0.2277 -0.0565 +34009POPC H9X 9332 10.361 2.207 16.336 -0.9021 0.1248 -1.5486 +34009POPC H9Y 9333 10.287 2.094 16.454 1.5905 0.5043 0.0516 +34009POPC C310 9334 10.239 2.312 16.490 -0.7827 0.3633 0.7012 +34009POPC H10X 9335 10.132 2.303 16.520 -1.4568 -0.4944 -1.7342 +34009POPC H10Y 9336 10.239 2.405 16.429 0.4186 0.1789 0.3917 +34009POPC C311 9337 10.343 2.316 16.606 0.2155 0.0404 -0.3885 +34009POPC H11X 9338 10.340 2.414 16.659 -1.8784 -0.6553 0.8789 +34009POPC H11Y 9339 10.439 2.315 16.549 0.7245 1.8768 0.3574 +34009POPC C312 9340 10.329 2.208 16.710 0.7437 0.5097 -0.0196 +34009POPC H12X 9341 10.276 2.127 16.655 0.9552 -0.4413 1.1379 +34009POPC H12Y 9342 10.267 2.240 16.796 0.4880 -3.2586 1.4232 +34009POPC C313 9343 10.469 2.157 16.765 0.4831 0.2240 0.7796 +34009POPC H13X 9344 10.532 2.244 16.795 3.2303 -0.9153 -1.2516 +34009POPC H13Y 9345 10.519 2.123 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10.422 9.656 14.830 -0.2973 -0.2087 -0.4862 +34010POPC O12 9378 10.202 9.613 14.922 0.0469 -0.1634 -0.1975 +34010POPC O11 9379 10.393 9.678 15.072 -0.6902 -0.1060 0.0202 +34010POPC C1 9380 10.371 9.746 15.189 -0.4550 -0.0049 -0.1977 +34010POPC HA 9381 10.290 9.821 15.175 2.3008 3.3742 0.6685 +34010POPC HB 9382 10.464 9.798 15.218 -0.1401 0.0427 -1.2565 +34010POPC C2 9383 10.348 9.647 15.299 0.1776 0.2934 0.7905 +34010POPC HS 9384 10.272 9.573 15.265 1.2568 -0.1525 -0.7627 +34010POPC O21 9385 10.320 9.712 15.417 0.3661 -0.7809 -0.4231 +34010POPC C21 9386 10.198 9.725 15.460 -0.1783 -0.3516 0.6667 +34010POPC O22 9387 10.099 9.681 15.409 0.0108 0.3728 0.3947 +34010POPC C22 9388 10.199 9.824 15.583 -0.2652 -0.4268 -0.2222 +34010POPC H2R 9389 10.098 9.868 15.570 -0.3791 -0.9311 -1.2014 +34010POPC H2S 9390 10.272 9.905 15.569 0.5072 -0.7587 1.6011 +34010POPC C3 9391 10.483 9.564 15.315 -0.6833 0.4810 -0.1699 +34010POPC HX 9392 10.566 9.637 15.333 0.6750 -0.7061 -1.3395 +34010POPC HY 9393 10.496 9.510 15.219 -0.2712 0.3552 -0.0491 +34010POPC O31 9394 10.474 9.470 15.426 -0.0958 -0.7346 0.1344 +34010POPC C31 9395 10.415 9.358 15.413 -0.1023 0.3023 0.2483 +34010POPC O32 9396 10.386 9.309 15.302 -0.6303 0.1486 -0.1561 +34010POPC C32 9397 10.419 9.280 15.547 -0.4342 0.0448 0.4129 +34010POPC H2X 9398 10.448 9.346 15.632 -0.1829 -1.1224 1.2723 +34010POPC H2Y 9399 10.493 9.198 15.534 -1.3038 -0.6849 -0.0247 +34010POPC C23 9400 10.215 9.761 15.723 -0.1806 -0.3656 -0.2459 +34010POPC H3R 9401 10.177 9.659 15.745 2.1466 -1.2404 -0.0250 +34010POPC H3S 9402 10.165 9.835 15.788 -0.0656 -1.1205 0.7209 +34010POPC C24 9403 10.361 9.767 15.771 0.1277 -0.3785 0.4439 +34010POPC H4R 9404 10.390 9.875 15.772 -2.7542 0.5725 -2.0028 +34010POPC H4S 9405 10.426 9.710 15.702 0.0637 0.4019 -0.2884 +34010POPC C25 9406 10.392 9.706 15.911 0.1401 -0.6345 0.8209 +34010POPC H5R 9407 10.326 9.616 15.914 -1.4284 0.4240 -0.2019 +34010POPC H5S 9408 10.367 9.790 15.979 0.8432 0.6355 -0.4359 +34010POPC C26 9409 10.541 9.674 15.932 -0.0427 -0.3344 0.2017 +34010POPC H6R 9410 10.594 9.766 15.899 0.8079 -0.8849 0.0228 +34010POPC H6S 9411 10.563 9.584 15.871 -1.5764 -0.8504 0.3718 +34010POPC C27 9412 10.577 9.662 16.078 0.3499 0.6718 0.3487 +34010POPC H7R 9413 10.666 9.597 16.080 -0.9496 -1.1615 0.9733 +34010POPC H7S 9414 10.492 9.606 16.122 0.3575 1.4973 1.4635 +34010POPC C28 9415 10.601 9.792 16.153 0.3735 -0.2456 0.1938 +34010POPC H8R 9416 10.596 9.767 16.261 2.6514 1.0587 0.6739 +34010POPC H8S 9417 10.513 9.858 16.140 2.1407 2.2973 0.4836 +34010POPC C29 9418 10.729 9.862 16.122 0.1344 -0.5986 0.5603 +34010POPC H91 9419 10.819 9.803 16.147 -0.6418 -2.7535 -1.3122 +34010POPC C210 9420 10.736 9.991 16.091 0.1524 0.7875 0.0245 +34010POPC H101 9421 10.836 10.033 16.077 1.0788 -0.9662 0.9873 +34010POPC C211 9422 10.625 10.092 16.071 -0.3047 0.3167 -0.1080 +34010POPC H11R 9423 10.649 10.198 16.093 -0.4474 0.0946 1.2156 +34010POPC H11S 9424 10.532 10.068 16.126 -1.4704 1.8858 -1.3135 +34010POPC 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0.1036 -0.2846 -0.3068 +34010POPC H17R 9441 9.997 10.327 15.586 -2.3718 4.1784 0.8497 +34010POPC H17S 9442 10.077 10.433 15.708 -1.7277 -0.0108 0.4263 +34010POPC C218 9443 9.959 10.264 15.783 -0.1237 0.3147 -0.2771 +34010POPC H18R 9444 9.974 10.277 15.892 -1.1238 0.3722 -0.1332 +34010POPC H18S 9445 9.942 10.155 15.771 -0.3525 -0.1899 3.4534 +34010POPC H18T 9446 9.854 10.300 15.773 -0.7065 -1.1377 0.3794 +34010POPC C33 9447 10.288 9.204 15.570 -0.0136 0.3547 -0.2365 +34010POPC H3X 9448 10.306 9.147 15.664 -0.5737 -1.7004 -1.3054 +34010POPC H3Y 9449 10.271 9.128 15.490 -1.6443 -0.3912 0.7571 +34010POPC C34 9450 10.157 9.291 15.577 0.2190 -0.1778 -0.1422 +34010POPC H4X 9451 10.070 9.224 15.563 -1.3560 1.8798 -0.6563 +34010POPC H4Y 9452 10.152 9.374 15.504 -1.4757 1.0733 1.3149 +34010POPC C35 9453 10.146 9.356 15.714 -0.0949 0.2613 -1.1365 +34010POPC H5X 9454 10.067 9.433 15.703 0.4670 0.7604 -1.8078 +34010POPC H5Y 9455 10.249 9.396 15.730 -0.8749 2.4796 -1.3453 +34010POPC C36 9456 10.090 9.255 15.822 0.1972 0.3287 0.2661 +34010POPC H6X 9457 10.157 9.166 15.829 -0.1258 0.0492 -0.1647 +34010POPC H6Y 9458 9.989 9.223 15.790 -0.1306 0.7288 0.8720 +34010POPC C37 9459 10.070 9.312 15.960 -0.2367 -0.0978 -0.9470 +34010POPC H7X 9460 9.975 9.278 16.007 -1.1756 2.9558 -0.3668 +34010POPC H7Y 9461 10.062 9.423 15.957 0.6086 0.0044 -0.2250 +34010POPC C38 9462 10.188 9.297 16.061 -0.0830 -0.5359 -0.0215 +34010POPC H8X 9463 10.280 9.319 16.003 0.4627 1.2559 1.4632 +34010POPC H8Y 9464 10.191 9.190 16.092 -1.5597 -0.6073 -0.0600 +34010POPC C39 9465 10.184 9.383 16.190 0.2532 0.1052 0.0071 +34010POPC H9X 9466 10.094 9.343 16.242 0.2217 -1.0345 -0.8923 +34010POPC H9Y 9467 10.161 9.492 16.185 0.5456 0.1455 -0.4725 +34010POPC C310 9468 10.298 9.356 16.281 0.0857 0.1518 0.2865 +34010POPC H10X 9469 10.288 9.410 16.378 0.8717 2.9446 -1.0773 +34010POPC H10Y 9470 10.396 9.390 16.240 0.2262 -1.0859 -0.4328 +34010POPC C311 9471 10.325 9.205 16.318 -0.4395 0.0467 0.0688 +34010POPC H11X 9472 10.417 9.211 16.380 0.2538 0.5557 -0.9800 +34010POPC H11Y 9473 10.359 9.152 16.227 -0.5449 -0.1672 0.1517 +34010POPC C312 9474 10.205 9.131 16.381 0.1287 -0.1826 -0.4993 +34010POPC H12X 9475 10.113 9.134 16.320 -2.3995 0.4486 3.0086 +34010POPC H12Y 9476 10.170 9.199 16.462 1.5078 2.4272 -1.9699 +34010POPC C313 9477 10.221 8.990 16.432 0.1086 0.1323 0.3451 +34010POPC H13X 9478 10.313 8.998 16.494 -1.2469 1.3619 2.3455 +34010POPC H13Y 9479 10.234 8.915 16.351 -1.6567 -1.4078 1.3920 +34010POPC C314 9480 10.110 8.963 16.526 0.5131 0.8714 -0.8395 +34010POPC H14X 9481 10.020 8.958 16.460 0.0279 2.2782 -0.3451 +34010POPC H14Y 9482 10.091 9.043 16.602 0.6263 -2.0464 2.5279 +34010POPC C315 9483 10.130 8.833 16.609 0.1031 0.5258 0.5573 +34010POPC H15X 9484 10.036 8.819 16.667 -0.7936 -1.0687 -1.1576 +34010POPC H15Y 9485 10.216 8.843 16.678 2.0781 -1.4723 -1.4509 +34010POPC C316 9486 10.134 8.707 16.527 -0.1911 -0.4232 0.0613 +34010POPC H16X 9487 10.054 8.705 16.449 0.0328 0.4278 -0.1977 +34010POPC H16Y 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H15B 9504 2.765 11.109 14.406 2.5206 1.3850 -0.0301 +34011POPC H15C 9505 2.801 10.940 14.392 -1.9462 -0.6894 -2.0960 +34011POPC C11 9506 2.910 11.154 14.641 -0.7813 0.2341 -0.1468 +34011POPC H11A 9507 2.934 11.125 14.745 -1.2818 -1.7215 -0.5179 +34011POPC H11B 9508 2.806 11.121 14.618 -0.1842 -2.4168 0.6443 +34011POPC P 9509 2.810 11.391 14.585 -0.1616 0.1175 0.2614 +34011POPC O13 9510 2.716 11.329 14.488 -0.4217 0.3019 0.4778 +34011POPC O14 9511 2.873 11.520 14.544 -0.4106 0.2260 -0.0979 +34011POPC O12 9512 2.926 11.294 14.628 0.9324 0.0428 -0.0832 +34011POPC O11 9513 2.729 11.432 14.714 0.4825 -0.1069 0.2741 +34011POPC C1 9514 2.596 11.385 14.736 0.2101 0.0194 0.0880 +34011POPC HA 9515 2.579 11.278 14.709 1.2374 -0.0522 -0.3106 +34011POPC HB 9516 2.518 11.444 14.685 -0.0679 1.4529 2.0459 +34011POPC C2 9517 2.570 11.385 14.892 0.2506 -0.0168 -0.0129 +34011POPC HS 9518 2.598 11.487 14.927 -0.6477 0.1919 0.1073 +34011POPC O21 9519 2.644 11.285 14.955 0.0871 0.0736 0.0599 +34011POPC C21 9520 2.766 11.311 14.993 0.3497 0.0199 0.3023 +34011POPC O22 9521 2.812 11.424 14.987 1.0374 0.0006 -0.5831 +34011POPC C22 9522 2.836 11.189 15.044 0.5589 -0.6845 -0.0199 +34011POPC H2R 9523 2.926 11.175 14.981 1.3049 -0.1203 0.8917 +34011POPC H2S 9524 2.779 11.094 15.038 -0.0161 -0.4103 0.8821 +34011POPC C3 9525 2.420 11.358 14.930 0.3767 0.4870 0.2368 +34011POPC HX 9526 2.398 11.253 14.899 -2.6611 1.4653 -1.3515 +34011POPC HY 9527 2.351 11.419 14.869 0.3070 1.4436 1.2506 +34011POPC O31 9528 2.395 11.381 15.068 0.4784 -0.0202 -0.2567 +34011POPC C31 9529 2.355 11.501 15.104 0.3162 -0.3486 -0.3940 +34011POPC O32 9530 2.322 11.586 15.028 0.6245 -0.5283 0.1203 +34011POPC C32 9531 2.333 11.490 15.266 -0.0434 -0.8820 0.0529 +34011POPC H2X 9532 2.412 11.428 15.313 -0.2023 -1.9505 -1.0257 +34011POPC H2Y 9533 2.230 11.454 15.291 -1.2971 2.7283 0.7399 +34011POPC C23 9534 2.882 11.217 15.190 -0.6373 -0.5385 0.0642 +34011POPC H3R 9535 2.925 11.320 15.189 1.1136 -1.2023 -1.9304 +34011POPC H3S 9536 2.961 11.143 15.217 -0.3953 -0.9096 -1.5469 +34011POPC C24 9537 2.763 11.214 15.283 -0.1273 -0.5866 0.3804 +34011POPC H4R 9538 2.702 11.124 15.259 0.8119 -1.0366 -0.3953 +34011POPC H4S 9539 2.709 11.309 15.264 -0.0526 -0.7520 -0.7361 +34011POPC C25 9540 2.799 11.204 15.432 -0.4037 0.4367 -0.4053 +34011POPC H5R 9541 2.860 11.294 15.456 -0.6483 0.2635 0.9676 +34011POPC H5S 9542 2.867 11.117 15.451 0.4117 1.4501 1.6694 +34011POPC C26 9543 2.682 11.204 15.537 0.1223 -0.0341 -0.2662 +34011POPC H6R 9544 2.624 11.112 15.515 -1.4292 0.5307 1.3033 +34011POPC H6S 9545 2.620 11.293 15.512 -1.4537 -1.0029 0.0765 +34011POPC C27 9546 2.718 11.210 15.685 -0.1830 -0.1152 -0.6405 +34011POPC H7R 9547 2.626 11.225 15.745 -1.3784 -1.1665 -2.1087 +34011POPC H7S 9548 2.783 11.300 15.685 -0.0656 -0.1934 -1.2849 +34011POPC C28 9549 2.793 11.089 15.742 -0.2631 0.5345 0.0757 +34011POPC H8R 9550 2.869 11.053 15.669 0.0810 2.6668 -0.6692 +34011POPC H8S 9551 2.724 11.002 15.749 1.7274 -1.0713 0.8084 +34011POPC C29 9552 2.876 11.099 15.873 -0.4220 -1.3382 0.0763 +34011POPC H91 9553 2.921 11.197 15.890 -3.1478 -0.2859 1.9226 +34011POPC C210 9554 2.871 11.015 15.979 -0.3029 -1.1906 0.3697 +34011POPC H101 9555 2.938 11.036 16.063 1.2756 2.3062 -1.5638 +34011POPC C211 9556 2.792 10.889 15.980 0.0536 0.0609 0.4679 +34011POPC H11R 9557 2.832 10.821 16.057 0.9641 1.5139 1.3264 +34011POPC H11S 9558 2.796 10.837 15.882 -2.6413 -1.4644 1.0777 +34011POPC C212 9559 2.648 10.929 16.006 -0.4292 0.3245 -0.2379 +34011POPC H12R 9560 2.586 10.838 15.993 0.5309 -0.1505 -1.7574 +34011POPC H12S 9561 2.599 10.990 15.927 -0.5869 -0.5069 -0.7916 +34011POPC C213 9562 2.616 10.980 16.143 0.6498 -0.3087 -0.6507 +34011POPC H13R 9563 2.505 10.975 16.153 0.5427 0.2346 -1.4170 +34011POPC H13S 9564 2.645 11.087 16.153 -0.4743 0.0418 -0.9424 +34011POPC C214 9565 2.674 10.898 16.258 0.0313 -0.2628 -0.9364 +34011POPC H14R 9566 2.785 10.896 16.262 0.1823 3.1961 0.3484 +34011POPC H14S 9567 2.636 10.794 16.255 0.5863 -0.4615 -1.1413 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-1.1120 -0.5562 +34011POPC C34 9584 2.272 11.612 15.479 0.0146 -1.4215 -0.4235 +34011POPC H4X 9585 2.164 11.594 15.498 -0.0373 0.2499 1.0483 +34011POPC H4Y 9586 2.294 11.708 15.529 -1.2563 -0.9572 -0.7099 +34011POPC C35 9587 2.351 11.522 15.575 0.4810 0.0194 1.0334 +34011POPC H5X 9588 2.456 11.521 15.540 -0.2638 -0.1890 -1.3853 +34011POPC H5Y 9589 2.303 11.424 15.557 -0.2652 0.6907 -0.9724 +34011POPC C36 9590 2.353 11.571 15.722 0.4427 -0.1866 -0.3367 +34011POPC H6X 9591 2.253 11.587 15.766 -0.2849 -0.8283 -1.7062 +34011POPC H6Y 9592 2.398 11.673 15.723 -0.1281 0.0634 0.7860 +34011POPC C37 9593 2.424 11.474 15.811 -0.3164 0.3776 0.4920 +34011POPC H7X 9594 2.526 11.462 15.767 0.2449 0.2059 1.7914 +34011POPC H7Y 9595 2.378 11.373 15.804 1.0053 -0.1322 -1.9820 +34011POPC C38 9596 2.445 11.527 15.954 -0.4621 0.5854 0.1846 +34011POPC H8X 9597 2.351 11.555 16.007 -0.0532 1.0641 0.6622 +34011POPC H8Y 9598 2.513 11.614 15.949 -0.4029 0.5429 0.2278 +34011POPC C39 9599 2.503 11.420 16.048 -0.3089 -0.3472 -0.2251 +34011POPC H9X 9600 2.599 11.376 16.013 0.4220 1.3601 -0.4269 +34011POPC H9Y 9601 2.432 11.335 16.063 1.4355 -2.0849 -1.2903 +34011POPC C310 9602 2.539 11.491 16.176 -0.5190 -0.6494 0.1678 +34011POPC H10X 9603 2.454 11.549 16.219 0.8993 1.0930 0.7085 +34011POPC H10Y 9604 2.616 11.566 16.148 -0.2689 -0.5318 1.1170 +34011POPC C311 9605 2.602 11.399 16.279 0.1965 0.4151 -0.6788 +34011POPC H11X 9606 2.690 11.456 16.314 2.5242 -1.4403 -3.0077 +34011POPC H11Y 9607 2.642 11.302 16.241 1.7951 0.3706 1.0082 +34011POPC C312 9608 2.524 11.351 16.401 0.1516 0.3028 0.7059 +34011POPC H12X 9609 2.507 11.441 16.464 1.9006 0.5783 0.8348 +34011POPC H12Y 9610 2.586 11.287 16.467 0.0509 0.2486 0.7471 +34011POPC C313 9611 2.399 11.269 16.363 0.2310 -0.6486 -0.2435 +34011POPC H13X 9612 2.431 11.184 16.299 0.8001 1.0537 -2.3340 +34011POPC H13Y 9613 2.338 11.340 16.303 1.6342 -0.1038 -1.0665 +34011POPC C314 9614 2.319 11.225 16.487 0.0012 -0.1102 0.7175 +34011POPC H14X 9615 2.369 11.158 16.561 -0.7687 -0.6686 0.7467 +34011POPC H14Y 9616 2.223 11.178 16.456 -0.8003 1.9714 -0.1160 +34011POPC C315 9617 2.287 11.345 16.584 -0.5826 -0.3570 0.3413 +34011POPC H15X 9618 2.231 11.416 16.520 -0.2994 -0.6341 -0.2224 +34011POPC H15Y 9619 2.378 11.396 16.624 -1.3017 -1.3585 3.5080 +34011POPC C316 9620 2.194 11.302 16.700 0.8668 -0.2283 0.2611 +34011POPC H16X 9621 2.239 11.225 16.766 0.8125 -0.1595 0.3784 +34011POPC H16Y 9622 2.105 11.255 16.652 0.5357 1.1464 -0.5146 +34011POPC H16Z 9623 2.157 11.380 16.770 -1.4901 -1.2903 0.2883 +34012POPC N 9624 11.271 2.106 14.871 -0.0194 -0.0887 0.4125 +34012POPC C12 9625 11.341 2.144 15.002 0.1154 -0.9599 -0.3029 +34012POPC H12A 9626 11.443 2.168 14.976 -0.6955 1.5876 -1.4759 +34012POPC H12B 9627 11.335 2.055 15.062 -0.5343 -0.9926 -0.4146 +34012POPC C13 9628 11.133 2.057 14.892 -0.0033 0.5048 0.3267 +34012POPC H13A 9629 11.128 1.978 14.966 -0.2489 1.3051 1.1769 +34012POPC H13B 9630 11.059 2.126 14.929 0.9355 1.8881 -0.2733 +34012POPC H13C 9631 11.105 2.010 14.799 -2.4024 0.5738 0.9417 +34012POPC C14 9632 11.271 2.229 14.772 0.0346 0.5371 -0.1120 +34012POPC H14A 9633 11.195 2.211 14.697 -1.2645 0.9324 1.0580 +34012POPC H14B 9634 11.240 2.318 14.825 1.1194 1.1554 -0.5016 +34012POPC H14C 9635 11.364 2.243 14.720 -0.0370 -1.6185 -0.9336 +34012POPC C15 9636 11.363 1.999 14.799 0.0100 0.2305 0.3949 +34012POPC H15A 9637 11.466 2.028 14.793 0.4799 -1.5653 -1.2296 +34012POPC H15B 9638 11.328 1.996 14.697 -0.7909 -0.6997 0.6805 +34012POPC H15C 9639 11.363 1.901 14.845 3.3989 -0.1982 -0.2540 +34012POPC C11 9640 11.273 2.258 15.084 0.1681 -0.0001 0.4256 +34012POPC H11A 9641 11.324 2.239 15.181 1.1906 -1.3846 -0.3438 +34012POPC H11B 9642 11.166 2.231 15.102 0.5320 -1.0225 1.1458 +34012POPC P 9643 11.429 2.463 15.032 -0.2072 -0.1771 0.0253 +34012POPC O13 9644 11.410 2.595 14.971 0.6120 -0.1350 -0.0695 +34012POPC O14 9645 11.519 2.367 14.963 -0.4810 0.3224 -0.0931 +34012POPC O12 9646 11.289 2.394 15.041 0.7851 -0.3072 0.1458 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1.901 15.913 0.6351 0.0556 1.7022 +34012POPC C37 9727 10.996 1.774 16.003 -0.0081 -0.2345 -0.7092 +34012POPC H7X 9728 11.059 1.853 16.049 -0.3526 -0.3168 -0.0787 +34012POPC H7Y 9729 11.057 1.684 15.981 -0.1478 -1.1638 2.1985 +34012POPC C38 9730 10.898 1.741 16.121 -0.0764 -0.3151 0.0382 +34012POPC H8X 9731 10.832 1.655 16.093 0.5999 -0.6453 -0.6001 +34012POPC H8Y 9732 10.842 1.830 16.154 0.3325 -0.6672 1.7609 +34012POPC C39 9733 10.986 1.690 16.237 0.6402 -0.8251 -1.2772 +34012POPC H9X 9734 10.917 1.674 16.322 2.9031 1.0309 1.0950 +34012POPC H9Y 9735 11.062 1.757 16.283 -2.3249 -0.0396 3.0460 +34012POPC C310 9736 11.056 1.553 16.225 0.3676 -0.4274 0.4552 +34012POPC H10X 9737 11.138 1.559 16.151 0.7715 -2.3319 0.6964 +34012POPC H10Y 9738 10.984 1.473 16.198 2.5381 -1.5884 -2.4334 +34012POPC C311 9739 11.107 1.495 16.356 0.3971 0.7324 0.7066 +34012POPC H11X 9740 11.026 1.489 16.431 -0.7073 2.3412 -0.3104 +34012POPC H11Y 9741 11.187 1.556 16.403 -0.7546 2.8169 0.0830 +34012POPC C312 9742 11.159 1.353 16.344 0.0406 -0.1798 -0.2165 +34012POPC H12X 9743 11.255 1.352 16.288 -0.6604 -2.8451 -1.5451 +34012POPC H12Y 9744 11.090 1.285 16.290 -1.2944 -1.1273 2.4611 +34012POPC C313 9745 11.171 1.298 16.484 0.0415 -0.2444 0.6994 +34012POPC H13X 9746 11.072 1.278 16.530 -1.0493 1.5735 -0.7186 +34012POPC H13Y 9747 11.232 1.374 16.536 -0.6400 0.3349 0.6656 +34012POPC C314 9748 11.248 1.172 16.487 -1.2504 -0.0420 -0.2320 +34012POPC H14X 9749 11.224 1.108 16.400 -1.3258 0.3561 -0.5081 +34012POPC H14Y 9750 11.210 1.112 16.573 -0.9406 0.3127 0.1601 +34012POPC C315 9751 11.402 1.186 16.502 -0.0729 -0.6884 0.6852 +34012POPC H15X 9752 11.420 1.243 16.596 0.8825 0.1364 0.0275 +34012POPC H15Y 9753 11.448 1.252 16.425 -0.3676 -0.3830 0.7707 +34012POPC C316 9754 11.471 1.053 16.514 -0.9702 0.3998 -0.3178 +34012POPC H16X 9755 11.453 0.996 16.608 -1.8442 2.6567 0.9651 +34012POPC H16Y 9756 11.581 1.067 16.502 -1.2554 0.9356 -2.9052 +34012POPC H16Z 9757 11.453 0.972 16.440 -0.9107 -1.1783 1.3205 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-0.3704 -0.0748 0.1988 +34193CLA CLA12731 0.217 5.856 1.437 -0.3224 0.0124 -0.1677 +34194CLA CLA12732 1.214 6.610 1.589 -0.2609 -0.1995 -0.2787 +34195CLA CLA12733 6.805 9.920 22.470 -0.4355 -0.0096 0.0113 +34196CLA CLA12734 1.332 1.243 20.725 0.2408 -0.3632 0.2869 +34197CLA CLA12735 0.513 7.676 2.026 -0.2937 -0.3042 -0.0511 +34198CLA CLA12736 6.738 6.641 22.057 -0.3050 -0.0596 0.1431 +34199CLA CLA12737 1.070 8.989 13.910 0.1235 0.2180 -0.2557 +34200CLA CLA12738 9.708 0.723 13.989 0.0150 0.1472 -0.0678 +34201CLA CLA12739 10.233 8.295 13.061 -0.1282 -0.5349 -0.0762 +34202CLA CLA12740 7.225 7.398 22.096 -0.0769 0.2712 0.1455 +34203CLA CLA12741 5.028 10.527 13.618 -0.3021 0.0715 0.1748 +34204CLA CLA12742 5.185 11.152 12.415 -0.1951 -0.4200 0.2122 +34205CLA CLA12743 9.087 7.629 19.782 0.1496 -0.1272 -0.6390 +34206CLA CLA12744 1.176 9.561 12.769 -0.2374 -0.4299 0.3748 +34207CLA CLA12745 2.121 3.799 13.871 -0.1852 0.1248 0.1846 +34208CLA CLA12746 8.494 3.537 14.239 -0.0905 0.1124 0.0203 +34209CLA CLA12747 5.209 9.240 10.407 0.1839 -0.1748 -0.2767 +34210CLA CLA12748 8.576 7.653 12.002 0.0821 0.0191 -0.0673 +34211CLA CLA12749 3.176 10.429 22.333 -0.1209 -0.1805 -0.1062 +34212CLA CLA12750 3.450 8.900 19.935 -0.1019 0.1114 -0.8727 +34213CLA CLA12751 6.418 2.111 13.378 0.1516 0.0412 0.3952 +34214CLA CLA12752 1.875 11.482 13.562 -0.0513 -0.4765 0.1038 +34215CLA CLA12753 6.673 2.786 19.700 -0.0715 -0.3180 -0.2423 +34216CLA CLA12754 10.437 0.535 20.220 0.1990 -0.4070 -0.1529 +34217CLA CLA12755 6.475 5.352 0.257 0.1645 -0.0045 0.3024 +34218CLA CLA12756 8.192 8.153 14.630 0.1729 -0.3365 -0.5047 +34219CLA CLA12757 7.005 8.919 3.128 0.1009 0.2643 0.2988 +34220CLA CLA12758 9.255 7.787 21.004 -0.0801 -0.1324 -0.3115 +34221CLA CLA12759 7.288 4.508 13.710 0.1609 0.1050 -0.0305 +34222CLA CLA12760 4.179 9.331 20.366 0.2494 0.0341 0.4265 +34223CLA CLA12761 1.039 5.072 12.699 0.1702 0.5109 0.2462 +34224CLA CLA12762 11.137 2.820 14.223 -0.0361 0.3270 -0.4909 +34225CLA CLA12763 7.223 6.987 14.452 -0.0404 -0.4359 -0.1538 +34226CLA CLA12764 5.724 1.415 19.871 -0.2193 0.4934 0.5185 +34227CLA CLA12765 2.088 5.111 22.217 0.2810 -0.2496 -0.2824 +34228CLA CLA12766 5.366 6.887 13.019 -0.1824 -0.0608 0.2720 +34229CLA CLA12767 2.296 5.895 21.231 -0.0684 -0.0717 0.2574 +34230CLA CLA12768 5.552 4.975 0.297 -0.3642 0.0933 0.1147 +34231CLA CLA12769 5.033 5.810 21.872 0.2613 -0.4841 0.2009 +34232CLA CLA12770 10.044 9.024 13.830 0.4356 -0.1982 0.2904 +34233CLA CLA12771 2.245 6.811 14.527 -0.0943 -0.1293 -0.2381 +34234CLA CLA12772 11.542 7.168 1.071 -0.1346 0.2049 0.1191 +34235CLA CLA12773 5.662 4.289 19.476 -0.3575 0.5173 -0.2361 +34236CLA CLA12774 8.425 2.904 12.417 -0.3629 0.0965 -0.1658 +34237CLA CLA12775 8.099 0.506 20.750 0.1119 0.0241 -0.4481 +34238TIP3 OH212776 0.503 7.440 2.566 0.2929 -0.3632 0.0191 +34238TIP3 H112777 0.528 7.355 2.601 0.8891 -0.0583 0.3635 +34238TIP3 H212778 0.586 7.480 2.539 -0.1461 -0.6235 -1.8553 +34239TIP3 OH212779 10.920 2.343 2.784 -0.0954 0.0777 -0.5290 +34239TIP3 H112780 10.980 2.402 2.830 -0.6753 -1.2584 2.1328 +34239TIP3 H212781 10.833 2.379 2.803 -0.3002 0.7883 -2.5824 +34240TIP3 OH212782 10.135 4.905 19.761 -0.1148 -0.2864 -0.4201 +34240TIP3 H112783 10.105 4.978 19.706 2.0729 0.8402 -0.2344 +34240TIP3 H212784 10.223 4.931 19.789 0.0799 -2.2828 1.0188 +34241TIP3 OH212785 3.619 11.331 0.800 0.6444 -0.1852 0.3325 +34241TIP3 H112786 3.701 11.316 0.848 1.6741 1.2788 -0.8549 +34241TIP3 H212787 3.648 11.365 0.715 -1.2003 0.0576 -0.2302 +34242TIP3 OH212788 4.843 0.455 0.328 0.2145 0.4391 0.0924 +34242TIP3 H112789 4.811 0.368 0.303 -0.9977 1.5934 -2.9411 +34242TIP3 H212790 4.937 0.452 0.310 0.2365 -0.3381 0.3180 +34243TIP3 OH212791 8.521 4.724 19.373 0.0110 0.8173 0.0353 +34243TIP3 H112792 8.509 4.635 19.340 0.0062 0.3963 1.1285 +34243TIP3 H212793 8.450 4.775 19.334 0.4088 0.5108 -1.1353 +34244TIP3 OH212794 3.139 4.303 2.168 -0.2504 -0.2189 0.2697 +34244TIP3 H112795 3.123 4.367 2.237 -0.0023 0.7288 -0.5265 +34244TIP3 H212796 3.140 4.218 2.213 -1.3730 0.2470 1.2387 +34245TIP3 OH212797 9.219 7.635 2.163 -0.9267 0.0011 -0.6807 +34245TIP3 H112798 9.294 7.580 2.185 -0.0949 1.4782 0.3409 +34245TIP3 H212799 9.143 7.578 2.174 -0.1248 -0.8639 0.6279 +34246TIP3 OH212800 7.267 0.599 0.228 0.5723 -0.5897 0.4778 +34246TIP3 H112801 7.299 0.527 0.283 -1.4088 -2.3094 -0.4670 +34246TIP3 H212802 7.317 0.591 0.147 0.3585 -0.9444 0.3749 +34247TIP3 OH212803 0.190 4.388 19.693 -0.1145 0.2530 -0.1895 +34247TIP3 H112804 0.195 4.315 19.631 -0.6063 0.3060 -0.2998 +34247TIP3 H212805 0.153 4.349 19.772 2.3681 -0.2690 0.8058 +34248TIP3 OH212806 5.234 5.939 0.962 0.1535 -0.0337 0.2745 +34248TIP3 H112807 5.268 5.851 0.944 2.2053 0.2724 2.2505 +34248TIP3 H212808 5.154 5.924 1.012 0.9625 -0.7920 1.3748 +34249TIP3 OH212809 6.673 7.169 1.643 -0.2174 0.1019 -0.0519 +34249TIP3 H112810 6.609 7.098 1.652 -0.6429 0.2944 -1.4134 +34249TIP3 H212811 6.727 7.144 1.569 -0.0251 0.9465 -0.2053 +34250TIP3 OH212812 4.699 11.145 21.003 0.3929 -0.1595 -0.1000 +34250TIP3 H112813 4.704 11.086 20.927 -1.2494 0.8801 -1.0895 +34250TIP3 H212814 4.772 11.118 21.059 1.1528 -1.5237 -1.6393 +34251TIP3 OH212815 10.411 4.730 3.512 -0.3643 0.0066 0.2284 +34251TIP3 H112816 10.400 4.697 3.601 -0.4633 -2.0329 -0.4756 +34251TIP3 H212817 10.334 4.784 3.497 0.8299 2.4180 2.1559 +34252TIP3 OH212818 1.178 2.693 22.078 0.0773 -0.4071 0.1902 +34252TIP3 H112819 1.085 2.674 22.086 0.1688 -0.4318 1.3729 +34252TIP3 H212820 1.204 2.650 21.996 -1.0110 -0.1035 -0.3339 +34253TIP3 OH212821 7.320 0.336 2.847 -0.2664 0.2295 0.2494 +34253TIP3 H112822 7.349 0.267 2.788 0.2410 0.7921 -0.1738 +34253TIP3 H212823 7.296 0.291 2.928 2.9706 -0.1938 1.0906 +34254TIP3 OH212824 5.349 8.314 19.376 -0.7250 -0.4761 -0.0822 +34254TIP3 H112825 5.442 8.327 19.396 -0.4649 -2.0753 -0.1689 +34254TIP3 H212826 5.323 8.395 19.332 1.2741 -0.9594 -2.3612 +34255TIP3 OH212827 1.439 1.880 18.322 0.1654 -0.1610 -0.1758 +34255TIP3 H112828 1.524 1.914 18.293 0.1338 -0.5372 -0.7217 +34255TIP3 H212829 1.461 1.809 18.382 0.2321 0.8704 1.0657 +34256TIP3 OH212830 8.445 9.402 18.675 0.0063 0.0991 -0.1900 +34256TIP3 H112831 8.383 9.471 18.652 -1.4646 -1.2635 -0.5021 +34256TIP3 H212832 8.432 9.336 18.607 0.8051 -0.8314 0.5464 +34257TIP3 OH212833 10.519 9.978 0.961 -0.7126 -0.7758 -0.5386 +34257TIP3 H112834 10.467 9.957 1.039 -0.9277 0.3343 -0.3612 +34257TIP3 H212835 10.460 10.031 0.906 0.7267 2.1483 0.5122 +34258TIP3 OH212836 5.196 11.024 3.689 0.0871 0.2387 -0.1708 +34258TIP3 H112837 5.245 10.966 3.747 1.9207 1.0994 -0.7689 +34258TIP3 H212838 5.140 10.966 3.638 1.4669 -0.9734 -0.3742 +34259TIP3 OH212839 5.535 8.833 20.537 0.4911 -0.5485 -0.1426 +34259TIP3 H112840 5.529 8.811 20.630 0.6026 -1.4398 -0.3367 +34259TIP3 H212841 5.551 8.927 20.535 -0.9460 -0.2596 0.7124 +34260TIP3 OH212842 9.335 2.159 19.420 0.6760 -0.0921 0.5093 +34260TIP3 H112843 9.309 2.243 19.458 -1.2084 -0.8486 0.9862 +34260TIP3 H212844 9.282 2.150 19.341 0.4079 -1.1027 0.7878 +34261TIP3 OH212845 4.259 1.843 20.902 0.1399 0.0609 0.2791 +34261TIP3 H112846 4.239 1.895 20.980 -1.5689 1.5375 -1.0649 +34261TIP3 H212847 4.286 1.907 20.836 0.9722 -1.0975 -0.5643 +34262TIP3 OH212848 7.637 4.280 22.337 0.6777 -0.0616 0.0962 +34262TIP3 H112849 7.660 4.337 22.264 0.1643 0.3973 0.2789 +34262TIP3 H212850 7.719 4.238 22.362 1.4134 1.8019 0.9818 +34263TIP3 OH212851 7.648 5.032 0.748 -0.0511 -0.3462 -0.4721 +34263TIP3 H112852 7.608 4.979 0.817 0.7024 1.0757 1.1371 +34263TIP3 H212853 7.735 5.053 0.782 0.0543 1.0193 -1.5256 +34264TIP3 OH212854 6.576 10.387 20.826 -0.0811 0.3209 0.2985 +34264TIP3 H112855 6.587 10.295 20.850 1.3686 0.3337 -0.2404 +34264TIP3 H212856 6.648 10.433 20.870 0.9073 0.7564 -1.6544 +34265TIP3 OH212857 0.469 7.024 18.922 -0.3933 0.0068 0.0608 +34265TIP3 H112858 0.383 7.020 18.965 -0.3425 -0.1143 0.1511 +34265TIP3 H212859 0.456 7.084 18.849 -0.5760 -0.0704 0.0280 +34266TIP3 OH212860 5.762 5.434 21.699 -0.9498 0.3502 0.7968 +34266TIP3 H112861 5.763 5.526 21.725 0.6228 0.4365 0.5469 +34266TIP3 H212862 5.818 5.431 21.621 1.8207 -1.2750 2.6614 +34267TIP3 OH212863 5.768 6.781 21.125 0.3541 0.0274 0.2113 +34267TIP3 H112864 5.792 6.874 21.125 0.0279 0.1202 1.5122 +34267TIP3 H212865 5.846 6.736 21.090 0.9718 0.6721 0.7384 +34268TIP3 OH212866 11.287 4.465 2.838 -0.0429 0.2609 0.4228 +34268TIP3 H112867 11.360 4.405 2.825 1.7484 2.2278 0.7631 +34268TIP3 H212868 11.312 4.517 2.915 -1.9600 0.7889 0.7316 +34269TIP3 OH212869 1.989 3.536 3.142 0.3880 -0.0397 0.3731 +34269TIP3 H112870 2.057 3.586 3.097 0.5322 0.2027 0.8447 +34269TIP3 H212871 2.019 3.531 3.233 -1.3282 2.1346 1.1613 +34270TIP3 OH212872 10.805 3.102 22.169 0.2436 -0.3987 0.2171 +34270TIP3 H112873 10.816 3.144 22.254 0.9050 -0.8921 0.3757 +34270TIP3 H212874 10.889 3.112 22.126 0.4287 -1.6083 0.2757 +34271TIP3 OH212875 1.954 10.814 21.507 -0.4225 -0.6239 -0.0007 +34271TIP3 H112876 1.869 10.850 21.481 -0.7378 -1.4295 -0.1219 +34271TIP3 H212877 2.005 10.814 21.426 0.6907 2.4234 0.5788 +34272TIP3 OH212878 5.364 4.085 1.837 -0.2226 -0.3643 0.1303 +34272TIP3 H112879 5.280 4.042 1.820 0.4375 -0.5846 -3.2723 +34272TIP3 H212880 5.422 4.013 1.862 -0.9406 -0.1959 2.6361 +34273TIP3 OH212881 4.448 4.159 20.864 0.0034 0.1755 0.0531 +34273TIP3 H112882 4.505 4.102 20.813 -1.0088 -0.2845 -0.6019 +34273TIP3 H212883 4.503 4.192 20.935 0.6863 -1.3956 0.2849 +34274TIP3 OH212884 5.637 10.094 21.285 0.2255 -0.1368 0.7484 +34274TIP3 H112885 5.693 10.169 21.303 2.3740 -1.5919 0.6023 +34274TIP3 H212886 5.548 10.126 21.296 1.0758 2.3076 1.0255 +34275TIP3 OH212887 6.673 9.796 20.882 -0.4970 -0.2720 -0.2831 +34275TIP3 H112888 6.738 9.854 20.841 0.4725 -0.6236 0.7054 +34275TIP3 H212889 6.675 9.819 20.975 -1.7620 -0.3367 -0.2318 +34276TIP3 OH212890 7.412 10.999 21.542 0.0956 -1.0004 -0.1019 +34276TIP3 H112891 7.359 11.062 21.590 -1.1831 0.5119 -3.1860 +34276TIP3 H212892 7.363 10.917 21.547 0.0320 -0.8914 1.1802 +34277TIP3 OH212893 0.307 11.053 1.293 0.0830 -0.4020 0.1786 +34277TIP3 H112894 0.213 11.060 1.276 0.2854 0.0017 -0.8378 +34277TIP3 H212895 0.342 11.139 1.273 0.9441 -1.0594 -1.3945 +34278TIP3 OH212896 2.757 0.442 18.288 1.1606 -0.2156 0.2469 +34278TIP3 H112897 2.695 0.407 18.224 -0.5822 0.8046 1.2776 +34278TIP3 H212898 2.840 0.401 18.266 0.0196 -2.0735 -0.8872 +34279TIP3 OH212899 5.554 10.480 21.691 -0.1478 0.2419 0.0386 +34279TIP3 H112900 5.557 10.398 21.641 1.0014 0.6206 -0.5458 +34279TIP3 H212901 5.467 10.480 21.731 -1.2233 0.0491 -2.1582 +34280TIP3 OH212902 4.806 8.908 19.335 -0.2314 0.1419 0.7683 +34280TIP3 H112903 4.833 8.898 19.244 -3.1271 -1.4616 -0.0185 +34280TIP3 H212904 4.772 8.998 19.340 0.3570 0.3883 0.4168 +34281TIP3 OH212905 1.831 5.334 21.159 -0.1634 -0.3353 -0.3240 +34281TIP3 H112906 1.809 5.388 21.235 -1.3654 -0.8042 -0.3040 +34281TIP3 H212907 1.781 5.253 21.172 0.8156 -1.0519 -0.8527 +34282TIP3 OH212908 5.896 7.210 21.397 0.0815 -0.3453 0.0572 +34282TIP3 H112909 5.861 7.291 21.435 0.0365 -0.0113 -0.6750 +34282TIP3 H212910 5.891 7.146 21.468 1.5221 0.6624 1.1299 +34283TIP3 OH212911 10.293 1.414 2.910 0.2806 0.8534 -0.0558 +34283TIP3 H112912 10.357 1.392 2.843 -1.7071 2.0224 -2.5237 +34283TIP3 H212913 10.302 1.509 2.922 1.4220 0.5242 2.3588 +34284TIP3 OH212914 5.487 5.939 2.457 0.1827 0.2248 0.6235 +34284TIP3 H112915 5.395 5.939 2.430 -0.2854 1.1331 2.1050 +34284TIP3 H212916 5.499 5.855 2.501 -0.1617 0.4375 1.1250 +34285TIP3 OH212917 5.073 0.246 0.407 0.3182 -0.2860 -0.1128 +34285TIP3 H112918 5.059 0.293 0.489 1.3332 0.4544 -0.3462 +34285TIP3 H212919 5.004 0.180 0.405 -0.5169 0.5425 0.7044 +34286TIP3 OH212920 7.043 7.299 21.234 0.5930 -0.0016 0.4606 +34286TIP3 H112921 7.071 7.391 21.241 -1.3208 0.8018 -1.2609 +34286TIP3 H212922 6.951 7.305 21.208 0.5918 -2.4329 -0.2647 +34287TIP3 OH212923 9.509 8.547 20.770 0.0052 0.1051 0.4543 +34287TIP3 H112924 9.527 8.494 20.692 -1.1459 0.4699 -0.0878 +34287TIP3 H212925 9.564 8.624 20.760 -0.9504 0.6873 -0.6118 +34288TIP3 OH212926 5.492 5.353 2.309 0.0016 -0.2300 -0.1849 +34288TIP3 H112927 5.401 5.326 2.294 -0.3150 0.9477 -0.5156 +34288TIP3 H212928 5.488 5.449 2.313 1.4335 -0.0656 -1.7238 +34289TIP3 OH212929 0.928 10.270 3.163 -0.3568 -0.4928 -0.1604 +34289TIP3 H112930 0.971 10.201 3.213 1.3165 0.1790 -0.6166 +34289TIP3 H212931 0.894 10.330 3.230 -1.2633 -1.3957 0.2204 +34290TIP3 OH212932 1.092 7.912 21.178 0.1168 -0.6492 -0.2780 +34290TIP3 H112933 1.054 7.832 21.215 1.4456 -1.0930 0.2017 +34290TIP3 H212934 1.018 7.961 21.145 -0.8667 -1.4447 0.6816 +34291TIP3 OH212935 5.334 4.120 19.255 0.2341 -0.5874 0.0537 +34291TIP3 H112936 5.341 4.025 19.254 -0.8285 -0.6877 -0.8894 +34291TIP3 H212937 5.371 4.147 19.339 3.0235 -1.5906 -0.7468 +34292TIP3 OH212938 6.112 5.665 1.061 -0.5753 0.2755 0.0419 +34292TIP3 H112939 6.195 5.640 1.020 0.0891 0.6502 1.1137 +34292TIP3 H212940 6.094 5.596 1.123 -0.9243 0.3441 0.0217 +34293TIP3 OH212941 11.099 3.038 1.130 -0.2721 0.0633 0.2437 +34293TIP3 H112942 11.174 2.999 1.085 -0.7124 -0.4361 -0.0728 +34293TIP3 H212943 11.122 3.036 1.222 1.0954 2.0410 0.0131 +34294TIP3 OH212944 5.242 6.398 20.793 0.0030 -0.2541 -0.5574 +34294TIP3 H112945 5.192 6.435 20.721 -0.3384 1.9029 0.7004 +34294TIP3 H212946 5.287 6.472 20.833 -1.1040 -1.0038 2.4265 +34295TIP3 OH212947 2.983 10.667 22.481 -0.4260 -0.1853 -0.8723 +34295TIP3 H112948 3.068 10.690 22.445 0.2220 -0.4103 0.4599 +34295TIP3 H212949 2.983 10.571 22.482 -0.2857 -0.1823 0.0400 +34296TIP3 OH212950 1.749 1.138 19.882 -0.5457 -0.1631 -0.3396 +34296TIP3 H112951 1.801 1.179 19.813 1.7443 1.0073 1.9176 +34296TIP3 H212952 1.665 1.183 19.878 0.0588 0.9337 -1.3767 +34297TIP3 OH212953 10.335 8.308 21.693 0.0140 -0.9907 0.7052 +34297TIP3 H112954 10.270 8.370 21.726 -0.9974 -2.1690 0.9923 +34297TIP3 H212955 10.292 8.266 21.619 0.6269 -1.4677 0.6127 +34298TIP3 OH212956 0.788 3.790 20.301 -0.1215 -0.0552 0.1834 +34298TIP3 H112957 0.697 3.816 20.291 -0.6542 -1.0365 1.9865 +34298TIP3 H212958 0.791 3.698 20.274 0.0091 -0.4352 1.4236 +34299TIP3 OH212959 2.171 4.312 20.273 -0.2131 0.2030 0.4859 +34299TIP3 H112960 2.084 4.351 20.270 -0.3793 -0.2620 -1.6369 +34299TIP3 H212961 2.196 4.318 20.366 -2.5101 0.2602 1.1530 +34300TIP3 OH212962 10.251 7.472 18.446 -0.0322 -0.2860 -0.2328 +34300TIP3 H112963 10.244 7.410 18.519 -0.3004 0.5856 0.4987 +34300TIP3 H212964 10.175 7.453 18.391 -0.9678 0.4026 0.7938 +34301TIP3 OH212965 7.721 7.753 0.669 0.1820 -0.1496 0.3905 +34301TIP3 H112966 7.685 7.822 0.724 -2.3492 -2.5468 2.0155 +34301TIP3 H212967 7.646 7.698 0.647 1.7444 -1.4043 -2.4207 +34302TIP3 OH212968 2.270 0.716 21.419 -0.0525 0.1498 0.1598 +34302TIP3 H112969 2.303 0.805 21.427 2.3556 -0.5156 -1.4228 +34302TIP3 H212970 2.190 0.725 21.367 -0.0096 1.3908 0.2794 +34303TIP3 OH212971 0.382 10.200 0.984 0.1537 -0.2072 -0.0462 +34303TIP3 H112972 0.476 10.217 0.985 0.2273 -0.0532 -2.3680 +34303TIP3 H212973 0.352 10.219 1.073 1.8171 2.6692 0.0223 +34304TIP3 OH212974 9.419 8.347 21.921 0.3813 0.2278 -0.1150 +34304TIP3 H112975 9.419 8.433 21.878 2.4503 0.4248 0.1707 +34304TIP3 H212976 9.382 8.365 22.008 0.4743 0.7633 -0.1808 +34305TIP3 OH212977 4.815 10.173 2.555 0.1650 0.1986 -0.3094 +34305TIP3 H112978 4.799 10.254 2.603 1.7649 -0.1863 0.9548 +34305TIP3 H212979 4.752 10.175 2.482 -0.3889 2.1548 0.1766 +34306TIP3 OH212980 1.570 10.250 1.841 0.1049 0.5323 -0.1490 +34306TIP3 H112981 1.479 10.235 1.866 0.2959 -1.9012 -0.6300 +34306TIP3 H212982 1.569 10.329 1.788 -1.6582 0.7458 0.1610 +34307TIP3 OH212983 10.281 0.171 20.634 0.1905 -0.0004 -0.0446 +34307TIP3 H112984 10.252 0.262 20.641 -0.0996 -0.1423 0.7797 +34307TIP3 H212985 10.356 0.173 20.575 1.0813 0.9816 1.0841 +34308TIP3 OH212986 8.682 8.833 2.882 -0.2706 0.2099 0.0934 +34308TIP3 H112987 8.615 8.798 2.941 0.5147 0.6659 1.2740 +34308TIP3 H212988 8.744 8.879 2.939 -0.1122 1.6863 -1.1800 +34309TIP3 OH212989 1.352 1.446 2.672 0.2731 0.3256 0.6739 +34309TIP3 H112990 1.401 1.430 2.753 -2.2945 1.1677 2.4953 +34309TIP3 H212991 1.323 1.359 2.643 2.1227 -0.1040 -0.0431 +34310TIP3 OH212992 7.480 2.176 22.386 0.4521 0.1422 -0.2900 +34310TIP3 H112993 7.455 2.089 22.356 -1.0788 0.1284 0.8860 +34310TIP3 H212994 7.399 2.215 22.417 1.5553 0.8865 1.8869 +34311TIP3 OH212995 11.408 6.878 19.037 0.6094 -0.3983 -0.5825 +34311TIP3 H112996 11.349 6.816 18.994 0.2388 -0.6493 0.2670 +34311TIP3 H212997 11.367 6.964 19.023 1.4746 -0.2253 -2.3524 +34312TIP3 OH212998 10.245 4.294 21.074 0.2788 0.4134 0.6534 +34312TIP3 H112999 10.305 4.345 21.019 0.8153 -0.9742 -0.0930 +34312TIP3 H213000 10.250 4.205 21.039 2.5256 -1.1592 4.4395 +34313TIP3 OH213001 3.456 7.991 2.125 -0.3060 -0.6153 0.6058 +34313TIP3 H113002 3.441 7.899 2.148 -0.5904 -1.1890 -1.6317 +34313TIP3 H213003 3.550 7.998 2.113 -0.1741 -0.3513 1.6984 +34314TIP3 OH213004 3.282 6.131 1.026 -0.4174 -0.1950 0.2200 +34314TIP3 H113005 3.240 6.210 1.062 -0.5982 0.2707 -0.9480 +34314TIP3 H213006 3.213 6.064 1.028 -0.3583 -0.2357 0.9324 +34315TIP3 OH213007 6.457 7.584 21.870 -0.2176 0.3088 -0.0478 +34315TIP3 H113008 6.514 7.608 21.944 0.0338 0.1763 -0.1957 +34315TIP3 H213009 6.383 7.644 21.876 0.0080 0.5800 0.0655 +34316TIP3 OH213010 6.863 0.036 20.753 -0.1257 -0.2728 -0.1440 +34316TIP3 H113011 6.874 -0.053 20.720 -0.5067 -0.4650 0.2408 +34316TIP3 H213012 6.830 0.086 20.679 2.3664 0.1215 -1.1055 +34317TIP3 OH213013 5.361 11.536 21.810 0.4217 0.1777 0.0422 +34317TIP3 H113014 5.378 11.449 21.771 1.5403 1.3342 -2.2737 +34317TIP3 H213015 5.275 11.561 21.777 -0.6200 -0.6340 1.9841 +34318TIP3 OH213016 9.514 5.453 22.065 0.2238 0.1485 0.0462 +34318TIP3 H113017 9.475 5.522 22.119 -1.4756 0.6602 -1.6958 +34318TIP3 H213018 9.449 5.383 22.067 0.6363 -0.2473 -0.4540 +34319TIP3 OH213019 11.206 9.037 3.408 0.0233 0.2134 0.1993 +34319TIP3 H113020 11.210 9.095 3.484 -0.2928 -0.9017 1.0818 +34319TIP3 H213021 11.116 9.006 3.406 0.2305 -0.3854 -0.1563 +34320TIP3 OH213022 8.143 6.013 0.447 0.2923 1.0156 0.3584 +34320TIP3 H113023 8.121 6.025 0.540 0.6846 1.7533 0.3619 +34320TIP3 H213024 8.058 6.015 0.403 0.1791 1.7870 0.5902 +34321TIP3 OH213025 0.278 3.727 19.173 0.0626 -0.5678 0.6893 +34321TIP3 H113026 0.232 3.644 19.181 -4.7795 1.6425 -0.8677 +34321TIP3 H213027 0.259 3.773 19.254 0.0895 0.1842 0.2756 +34322TIP3 OH213028 8.791 5.683 0.073 0.3080 0.0225 0.7949 +34322TIP3 H113029 8.772 5.757 0.015 2.6104 -0.4027 -0.6029 +34322TIP3 H213030 8.736 5.612 0.038 1.5551 -0.1922 -0.8799 +34323TIP3 OH213031 9.410 7.575 21.507 -0.5418 -0.3160 -0.7064 +34323TIP3 H113032 9.402 7.598 21.600 -0.1851 -1.7858 -0.2754 +34323TIP3 H213033 9.495 7.532 21.500 -1.0223 -1.2009 -1.4760 +34324TIP3 OH213034 6.570 2.160 19.821 0.0469 0.2449 -0.0139 +34324TIP3 H113035 6.546 2.095 19.755 1.3178 -0.2001 -0.0681 +34324TIP3 H213036 6.614 2.230 19.772 1.5794 -0.3890 0.3967 +34325TIP3 OH213037 7.328 7.346 20.875 -0.0124 0.5405 -0.2773 +34325TIP3 H113038 7.263 7.279 20.898 -1.1435 1.0420 -1.8020 +34325TIP3 H213039 7.344 7.393 20.956 -1.4153 0.2491 0.2041 +34326TIP3 OH213040 1.899 1.219 19.646 -0.1318 0.0621 -0.2110 +34326TIP3 H113041 1.842 1.201 19.571 -0.7970 1.6565 -0.1340 +34326TIP3 H213042 1.929 1.309 19.633 1.0178 -0.1697 0.6339 +34327TIP3 OH213043 6.512 11.328 20.617 0.3455 -1.0595 0.3485 +34327TIP3 H113044 6.508 11.246 20.567 -0.7766 0.2775 -1.8903 +34327TIP3 H213045 6.593 11.370 20.587 0.5968 -1.0474 1.0278 +34328TIP3 OH213046 2.261 0.182 20.634 0.0996 -0.0172 -0.0919 +34328TIP3 H113047 2.252 0.201 20.541 -0.8705 -1.6539 -0.3578 +34328TIP3 H213048 2.271 0.087 20.639 1.9980 0.1958 1.3663 +34329TIP3 OH213049 9.026 1.042 22.448 -0.4209 0.4386 0.1156 +34329TIP3 H113050 8.979 1.015 22.369 1.6988 -1.0727 -0.7046 +34329TIP3 H213051 8.983 0.994 22.519 1.5056 -3.2973 -0.9661 +34330TIP3 OH213052 1.232 1.565 19.440 -0.0583 0.4893 -0.1516 +34330TIP3 H113053 1.293 1.624 19.483 1.3220 -0.3546 -0.8646 +34330TIP3 H213054 1.151 1.615 19.432 0.6393 1.7656 0.5160 +34331TIP3 OH213055 9.515 8.686 0.325 0.1269 0.3942 -0.5365 +34331TIP3 H113056 9.582 8.670 0.258 0.6163 0.2934 -0.0358 +34331TIP3 H213057 9.516 8.781 0.337 0.0237 0.4140 -0.6895 +34332TIP3 OH213058 1.103 4.326 0.133 0.1916 -0.1357 0.1128 +34332TIP3 H113059 1.118 4.276 0.214 1.7353 1.5667 0.9467 +34332TIP3 H213060 1.014 4.359 0.142 -0.1104 -1.0085 0.5045 +34333TIP3 OH213061 10.853 3.806 20.354 -0.6879 -0.3038 0.3411 +34333TIP3 H113062 10.814 3.783 20.269 0.9055 -1.8447 -0.0438 +34333TIP3 H213063 10.906 3.883 20.336 0.9838 -1.5865 -0.5365 +34334TIP3 OH213064 5.526 5.830 20.785 0.2043 0.3667 -0.4502 +34334TIP3 H113065 5.562 5.854 20.870 -0.4526 0.2516 -0.1342 +34334TIP3 H213066 5.512 5.736 20.791 -0.4200 0.4588 -0.4659 +34335TIP3 OH213067 3.846 2.402 21.698 -0.5826 0.0500 0.2865 +34335TIP3 H113068 3.764 2.450 21.708 -0.6061 0.0898 -0.1037 +34335TIP3 H213069 3.841 2.332 21.764 0.3295 1.7461 2.2946 +34336TIP3 OH213070 10.191 6.959 22.404 0.3535 0.2819 -0.5705 +34336TIP3 H113071 10.236 7.030 22.451 1.2021 0.5754 -1.7796 +34336TIP3 H213072 10.257 6.891 22.396 -0.6061 -0.9061 1.0386 +34337TIP3 OH213073 11.113 2.945 19.644 0.6062 0.3153 -0.3017 +34337TIP3 H113074 11.092 2.880 19.710 -0.0297 -0.8369 -1.5883 +34337TIP3 H213075 11.046 3.013 19.655 -0.3521 -0.5544 -0.6700 +34338TIP3 OH213076 9.205 10.732 0.583 -0.4256 -0.8614 0.3600 +34338TIP3 H113077 9.111 10.747 0.593 -0.1664 2.2979 -0.7775 +34338TIP3 H213078 9.214 10.694 0.496 -0.5823 0.7941 -0.4216 +34339TIP3 OH213079 5.734 0.014 19.360 -0.0740 0.1401 -0.2301 +34339TIP3 H113080 5.770 0.044 19.277 0.4253 2.3724 0.6997 +34339TIP3 H213081 5.801 -0.044 19.396 0.5923 0.7294 -0.5076 +34340TIP3 OH213082 8.619 10.166 3.616 0.2196 0.0687 0.2678 +34340TIP3 H113083 8.600 10.074 3.637 0.3726 0.1877 0.9540 +34340TIP3 H213084 8.711 10.166 3.589 -0.4179 -0.3644 -2.1899 +34341TIP3 OH213085 9.132 10.471 19.639 0.4342 -0.4224 0.0215 +34341TIP3 H113086 9.160 10.429 19.720 0.6280 0.4248 0.4064 +34341TIP3 H213087 9.096 10.555 19.667 0.1169 -0.3003 -0.7340 +34342TIP3 OH213088 2.727 9.751 1.033 0.2247 -0.2944 -0.5466 +34342TIP3 H113089 2.821 9.736 1.024 0.0445 -1.8278 -0.2011 +34342TIP3 H213090 2.716 9.846 1.021 1.9186 0.0631 0.4360 +34343TIP3 OH213091 2.861 9.442 20.612 -0.3369 -0.0144 0.9218 +34343TIP3 H113092 2.816 9.497 20.547 0.0131 -1.1044 -0.2680 +34343TIP3 H213093 2.926 9.500 20.651 -0.7130 0.7254 0.4873 +34344TIP3 OH213094 8.997 4.131 22.399 0.4447 0.5222 0.4917 +34344TIP3 H113095 9.069 4.156 22.340 -1.6494 0.8195 -2.1298 +34344TIP3 H213096 8.988 4.037 22.389 -2.2403 0.9306 -2.8176 +34345TIP3 OH213097 5.072 0.140 1.749 0.4806 -0.4421 -0.5175 +34345TIP3 H113098 5.157 0.099 1.732 0.8661 0.2118 -0.1892 +34345TIP3 H213099 5.055 0.193 1.670 0.1225 -0.9853 -0.8125 +34346TIP3 OH213100 6.584 10.544 20.586 0.4808 -0.0882 -0.6144 +34346TIP3 H113101 6.559 10.495 20.664 -2.5079 1.5463 -0.3961 +34346TIP3 H213102 6.580 10.481 20.514 -2.2472 -0.4959 -0.1996 +34347TIP3 OH213103 3.244 5.985 20.976 0.1502 -1.1948 0.0112 +34347TIP3 H113104 3.152 5.971 20.953 0.5258 -3.2011 -0.4956 +34347TIP3 H213105 3.291 5.967 20.895 0.9817 0.5491 0.0677 +34348TIP3 OH213106 1.398 10.574 0.804 0.2582 0.1739 0.1785 +34348TIP3 H113107 1.326 10.542 0.858 0.4953 0.0895 0.4472 +34348TIP3 H213108 1.379 10.666 0.790 1.0092 0.6044 1.7554 +34349TIP3 OH213109 10.128 2.663 20.638 0.2088 0.4187 -0.6644 +34349TIP3 H113110 10.052 2.705 20.597 -0.5433 0.0898 0.3467 +34349TIP3 H213111 10.134 2.578 20.596 -0.1834 0.3232 -0.5340 +34350TIP3 OH213112 0.329 8.776 20.957 -0.4462 0.1360 -0.3393 +34350TIP3 H113113 0.270 8.752 20.885 -0.8649 3.5281 -1.3046 +34350TIP3 H213114 0.411 8.729 20.937 -1.5129 -1.4389 -1.2489 +34351TIP3 OH213115 10.872 5.095 22.228 -0.2655 0.3385 -0.2766 +34351TIP3 H113116 10.889 5.181 22.265 -0.6034 0.7702 -1.0875 +34351TIP3 H213117 10.959 5.057 22.215 -0.1585 -0.0794 1.5033 +34352TIP3 OH213118 9.133 8.852 20.257 0.3532 -0.1541 -0.5767 +34352TIP3 H113119 9.167 8.825 20.343 -0.9112 -0.1006 -0.0316 +34352TIP3 H213120 9.139 8.947 20.258 2.3325 -0.2152 -1.4408 +34353TIP3 OH213121 4.315 4.147 21.818 -0.2748 -0.0317 0.3984 +34353TIP3 H113122 4.402 4.125 21.785 -0.3223 0.2894 0.0506 +34353TIP3 H213123 4.255 4.101 21.759 -0.3434 -0.1219 0.5374 +34354TIP3 OH213124 2.469 10.701 0.056 0.5433 -0.3047 0.0583 +34354TIP3 H113125 2.433 10.616 0.032 -0.4706 -0.0937 0.7334 +34354TIP3 H213126 2.419 10.764 0.004 -0.1987 -0.0001 1.0888 +34355TIP3 OH213127 5.246 3.065 0.091 0.5228 0.8732 -0.4948 +34355TIP3 H113128 5.331 3.093 0.124 0.1349 1.9032 -0.3341 +34355TIP3 H213129 5.266 2.993 0.031 1.2338 -1.2270 2.0929 +34356TIP3 OH213130 7.551 11.294 1.465 -0.0825 0.6241 -0.3407 +34356TIP3 H113131 7.499 11.371 1.487 0.6097 0.4777 2.0310 +34356TIP3 H213132 7.504 11.220 1.504 1.1461 0.3256 0.6194 +34357TIP3 OH213133 10.385 3.150 2.271 0.3351 0.1871 -0.3252 +34357TIP3 H113134 10.320 3.191 2.327 1.5829 0.4594 0.9621 +34357TIP3 H213135 10.467 3.194 2.292 1.0005 -0.3232 -1.7264 +34358TIP3 OH213136 4.505 1.341 20.861 -0.1332 0.5496 0.1374 +34358TIP3 H113137 4.592 1.380 20.860 0.8335 -1.4358 -1.7784 +34358TIP3 H213138 4.514 1.267 20.922 -0.0190 -0.5269 -1.1565 +34359TIP3 OH213139 4.536 2.724 1.388 -0.7285 0.4074 0.2411 +34359TIP3 H113140 4.451 2.741 1.347 -0.5663 2.4012 0.6173 +34359TIP3 H213141 4.599 2.731 1.316 -0.6242 2.0531 0.4475 +34360TIP3 OH213142 2.636 6.623 1.536 -0.4473 -0.1165 -0.1109 +34360TIP3 H113143 2.697 6.560 1.576 0.8631 0.8660 -0.4774 +34360TIP3 H213144 2.602 6.578 1.459 0.5306 -0.3539 -0.4179 +34361TIP3 OH213145 11.051 4.023 20.295 0.0142 -0.5466 0.3891 +34361TIP3 H113146 11.062 4.015 20.200 -1.0798 -2.6609 0.3937 +34361TIP3 H213147 11.139 4.010 20.330 0.7820 2.0350 -0.3391 +34362TIP3 OH213148 0.313 4.716 20.189 -0.0105 -0.8292 0.0570 +34362TIP3 H113149 0.259 4.734 20.266 -0.0404 -1.9430 0.3078 +34362TIP3 H213150 0.375 4.789 20.186 -0.1213 -0.6850 1.0291 +34363TIP3 OH213151 2.402 6.892 22.214 0.1938 -0.3431 -0.1303 +34363TIP3 H113152 2.350 6.933 22.144 -1.5264 -1.1025 0.6443 +34363TIP3 H213153 2.432 6.809 22.176 2.4703 0.8680 -1.2018 +34364TIP3 OH213154 2.121 6.168 1.929 0.2158 -0.3344 0.7525 +34364TIP3 H113155 2.192 6.178 1.865 0.8837 -0.6091 1.4234 +34364TIP3 H213156 2.140 6.234 1.996 0.7860 -1.4774 1.7658 +34365TIP3 OH213157 10.301 1.958 21.214 0.4353 0.2108 -0.1278 +34365TIP3 H113158 10.289 1.909 21.296 -0.0668 -0.6382 -0.6960 +34365TIP3 H213159 10.393 1.984 21.216 0.7719 -0.9265 0.1045 +34366TIP3 OH213160 6.102 4.256 0.787 0.1298 -0.6419 -0.0942 +34366TIP3 H113161 6.124 4.277 0.878 -0.5813 -2.2450 0.4894 +34366TIP3 H213162 6.145 4.324 0.735 -0.0085 0.6905 1.4734 +34367TIP3 OH213163 1.066 1.724 0.212 -0.4526 0.0644 0.4638 +34367TIP3 H113164 1.025 1.791 0.267 0.2357 1.9887 -1.2550 +34367TIP3 H213165 1.012 1.721 0.134 1.1001 0.6981 -0.6816 +34368TIP3 OH213166 3.630 0.391 20.046 -0.0314 -0.0637 0.1052 +34368TIP3 H113167 3.546 0.430 20.071 -0.7458 -2.0112 0.9376 +34368TIP3 H213168 3.662 0.348 20.126 0.7418 -1.0984 -0.7220 +34369TIP3 OH213169 3.863 4.694 19.864 -0.3362 0.4444 0.0197 +34369TIP3 H113170 3.914 4.631 19.812 -0.8828 0.0947 -0.1012 +34369TIP3 H213171 3.908 4.698 19.948 0.6520 1.1236 -0.5091 +34370TIP3 OH213172 9.834 0.516 20.332 -0.4040 -0.4263 -0.0173 +34370TIP3 H113173 9.745 0.550 20.329 -0.8057 -1.4499 -0.0522 +34370TIP3 H213174 9.885 0.578 20.279 -0.9741 0.4757 0.4753 +34371TIP3 OH213175 5.381 0.390 20.530 0.8070 0.2555 0.1441 +34371TIP3 H113176 5.477 0.383 20.522 0.8633 -0.0171 1.0052 +34371TIP3 H213177 5.353 0.301 20.551 0.4632 0.5452 0.9243 +34372TIP3 OH213178 2.995 2.211 19.581 0.1602 0.1965 -0.3179 +34372TIP3 H113179 3.055 2.218 19.655 0.1078 -0.1861 -0.2355 +34372TIP3 H213180 2.956 2.298 19.573 0.3139 0.2929 -0.0235 +34373TIP3 OH213181 10.715 1.245 1.546 0.2575 -0.7053 -0.2482 +34373TIP3 H113182 10.655 1.256 1.620 1.7387 -0.3407 0.9531 +34373TIP3 H213183 10.773 1.174 1.573 2.2751 0.9349 0.0013 +34374TIP3 OH213184 10.168 3.057 21.922 0.0531 0.7307 -0.4108 +34374TIP3 H113185 10.153 3.105 22.004 0.4078 -1.4589 1.0171 +34374TIP3 H213186 10.238 3.106 21.878 1.7363 0.5648 1.8789 +34375TIP3 OH213187 1.092 11.298 22.062 -0.5256 0.4676 -0.2657 +34375TIP3 H113188 1.061 11.225 22.116 0.4150 0.4584 0.2870 +34375TIP3 H213189 1.168 11.332 22.110 -1.2443 2.1349 -0.2383 +34376TIP3 OH213190 0.202 3.948 21.075 -0.0215 -0.6294 -0.0640 +34376TIP3 H113191 0.180 4.002 20.999 -2.0256 -1.9688 -0.5027 +34376TIP3 H213192 0.156 3.989 21.148 0.9162 -0.0462 0.2158 +34377TIP3 OH213193 8.301 7.865 0.006 0.4191 -0.3212 -0.2551 +34377TIP3 H113194 8.369 7.853 -0.060 1.0116 1.4771 -0.0432 +34377TIP3 H213195 8.338 7.928 0.067 -1.0814 -0.0066 0.3849 +34378TIP3 OH213196 5.308 5.738 19.965 0.0169 0.7802 -0.3203 +34378TIP3 H113197 5.264 5.695 19.892 1.3608 -0.5151 -0.4260 +34378TIP3 H213198 5.363 5.669 20.003 0.8210 1.9458 0.6886 +34379TIP3 OH213199 4.589 4.780 21.481 0.1706 0.3269 0.2083 +34379TIP3 H113200 4.551 4.827 21.555 -2.3795 0.9931 -1.4132 +34379TIP3 H213201 4.552 4.692 21.487 -0.6670 0.6079 -0.6723 +34380TIP3 OH213202 5.897 4.036 18.412 0.5720 -0.0305 0.0446 +34380TIP3 H113203 5.822 3.994 18.453 0.8984 -1.8615 -1.1524 +34380TIP3 H213204 5.874 4.129 18.410 -0.7372 -0.2736 1.5674 +34381TIP3 OH213205 6.569 3.072 19.800 -0.1577 -0.2399 0.3523 +34381TIP3 H113206 6.620 2.997 19.771 -0.2237 0.2745 -1.1914 +34381TIP3 H213207 6.632 3.126 19.847 0.2415 -0.5768 0.2179 +34382TIP3 OH213208 6.142 5.890 0.462 0.0688 -0.4020 0.2550 +34382TIP3 H113209 6.218 5.832 0.470 1.2622 0.9864 -0.5382 +34382TIP3 H213210 6.150 5.951 0.535 0.3928 0.4762 -0.4952 +34383TIP3 OH213211 7.195 3.107 1.148 0.2155 0.1936 0.6339 +34383TIP3 H113212 7.192 3.080 1.240 0.3365 -0.1054 0.5494 +34383TIP3 H213213 7.263 3.053 1.109 -1.3465 -1.2897 -0.1538 +34384TIP3 OH213214 5.357 1.629 1.691 0.5824 0.8190 -0.2737 +34384TIP3 H113215 5.387 1.698 1.750 -0.7131 1.5447 -0.4253 +34384TIP3 H213216 5.292 1.671 1.636 0.1316 -0.4023 -0.7107 +34385TIP3 OH213217 2.637 6.523 19.591 0.2272 0.2110 -0.5763 +34385TIP3 H113218 2.658 6.439 19.632 2.0640 0.2550 -1.3416 +34385TIP3 H213219 2.584 6.499 19.514 -0.2765 -0.1321 -0.1330 +34386TIP3 OH213220 4.588 1.141 21.067 -0.1559 0.1899 0.5804 +34386TIP3 H113221 4.672 1.164 21.107 2.2980 -2.5681 -2.3991 +34386TIP3 H213222 4.608 1.065 21.012 -4.5083 -0.1584 -0.8881 +34387TIP3 OH213223 11.580 1.141 22.412 -0.0920 0.0976 -0.1423 +34387TIP3 H113224 11.515 1.119 22.479 -0.5170 -0.1511 -0.6279 +34387TIP3 H213225 11.617 1.057 22.386 0.6767 0.2692 0.3729 +34388TIP3 OH213226 4.754 9.971 21.912 -0.2260 0.2830 0.1927 +34388TIP3 H113227 4.703 10.027 21.853 -0.4341 -0.4137 -0.2960 +34388TIP3 H213228 4.704 9.973 21.994 -1.1700 -0.5576 -0.3435 +34389TIP3 OH213229 4.181 7.063 21.239 0.6714 -0.4693 -0.5888 +34389TIP3 H113230 4.116 7.015 21.187 -0.9051 1.7423 -0.7728 +34389TIP3 H213231 4.130 7.119 21.296 2.4344 -0.8603 1.4944 +34390TIP3 OH213232 2.709 4.672 20.168 0.5183 -0.1223 -0.5901 +34390TIP3 H113233 2.736 4.670 20.260 -1.6611 -1.1872 0.0835 +34390TIP3 H213234 2.790 4.692 20.120 2.1834 -1.6626 1.3719 +34391TIP3 OH213235 5.570 7.106 2.489 -0.0689 -0.4194 0.7212 +34391TIP3 H113236 5.533 7.194 2.489 -2.6215 -1.3942 -0.3038 +34391TIP3 H213237 5.618 7.100 2.406 1.3987 0.4088 1.4521 +34392TIP3 OH213238 5.095 9.505 19.253 -0.0310 -0.0936 0.2995 +34392TIP3 H113239 5.127 9.459 19.330 0.5688 0.0358 0.1287 +34392TIP3 H213240 5.132 9.457 19.179 -0.6067 -0.2176 0.0874 +34393TIP3 OH213241 6.229 5.318 0.094 -0.1966 -0.5822 0.5135 +34393TIP3 H113242 6.235 5.413 0.101 -0.1842 -0.5061 -0.3898 +34393TIP3 H213243 6.276 5.285 0.170 0.2454 0.1378 0.5571 +34394TIP3 OH213244 10.602 10.829 20.662 -0.5914 -0.5949 0.6988 +34394TIP3 H113245 10.540 10.867 20.724 1.0240 0.1552 1.9188 +34394TIP3 H213246 10.674 10.798 20.716 0.0468 -1.5961 -0.6672 +34395TIP3 OH213247 6.750 1.040 18.916 -0.0849 -0.3569 -0.2913 +34395TIP3 H113248 6.777 1.014 19.004 -1.7876 -0.3076 0.2940 +34395TIP3 H213249 6.799 0.983 18.857 0.6945 -0.7461 0.7086 +34396TIP3 OH213250 2.530 9.304 18.930 -0.7030 0.0724 -0.3744 +34396TIP3 H113251 2.504 9.396 18.917 0.4004 0.1948 -2.0513 +34396TIP3 H213252 2.619 9.310 18.964 -1.0780 -0.3959 0.7380 +34397TIP3 OH213253 3.623 4.708 22.364 0.0136 0.3679 -0.3124 +34397TIP3 H113254 3.598 4.703 22.457 -0.2209 1.0790 -0.3306 +34397TIP3 H213255 3.540 4.710 22.317 0.1346 -0.3258 -0.5632 +34398TIP3 OH213256 2.253 5.651 20.297 -0.4668 -0.0209 0.0257 +34398TIP3 H113257 2.295 5.678 20.379 0.4597 -0.7862 -0.1782 +34398TIP3 H213258 2.276 5.558 20.288 -0.3923 0.1063 -1.1954 +34399TIP3 OH213259 11.437 3.173 21.743 -0.0612 -0.0547 0.1365 +34399TIP3 H113260 11.432 3.167 21.648 -1.8573 -0.2470 0.2144 +34399TIP3 H213261 11.453 3.083 21.772 0.7922 0.0489 0.0301 +34400TIP3 OH213262 8.480 6.917 19.513 -0.7275 0.6839 -0.0320 +34400TIP3 H113263 8.452 6.848 19.573 0.3847 -1.4821 -1.8862 +34400TIP3 H213264 8.479 6.877 19.426 -0.8312 3.2622 -1.3249 +34401TIP3 OH213265 9.401 2.638 2.834 -0.7052 -0.3468 0.6160 +34401TIP3 H113266 9.455 2.715 2.821 -0.3685 -0.6609 0.1114 +34401TIP3 H213267 9.456 2.578 2.884 -0.5235 -0.7235 -0.0225 +34402TIP3 OH213268 3.170 3.636 0.379 0.1236 -0.0935 0.0727 +34402TIP3 H113269 3.161 3.625 0.284 -3.6301 -1.4569 0.4291 +34402TIP3 H213270 3.102 3.699 0.402 0.2512 -0.6035 1.9796 +34403TIP3 OH213271 2.402 9.062 0.476 -0.0394 0.2708 -0.2610 +34403TIP3 H113272 2.357 9.135 0.432 1.5563 1.8656 0.6368 +34403TIP3 H213273 2.364 9.059 0.563 0.1260 0.2346 -0.1896 +34404TIP3 OH213274 9.507 7.043 20.366 -0.5392 0.5754 -0.1928 +34404TIP3 H113275 9.567 6.988 20.316 -0.7045 0.3568 -0.1532 +34404TIP3 H213276 9.552 7.059 20.449 -1.3813 -1.3410 0.7192 +34405TIP3 OH213277 8.734 0.407 21.892 -0.0075 0.0419 0.1314 +34405TIP3 H113278 8.794 0.348 21.938 -0.3809 -0.3280 0.1434 +34405TIP3 H213279 8.743 0.383 21.800 0.0643 0.1721 0.1025 +34406TIP3 OH213280 9.584 3.379 20.538 0.4673 0.1662 0.7115 +34406TIP3 H113281 9.639 3.314 20.583 -0.4171 -1.0696 0.0762 +34406TIP3 H213282 9.497 3.339 20.538 0.0410 1.0754 -0.2960 +34407TIP3 OH213283 5.222 0.163 20.530 0.0802 0.5653 0.0689 +34407TIP3 H113284 5.135 0.146 20.494 -0.1139 -0.2981 0.9042 +34407TIP3 H213285 5.223 0.116 20.613 1.6665 -0.2109 -0.3481 +34408TIP3 OH213286 7.851 2.952 3.503 -0.1812 -0.1793 -0.5890 +34408TIP3 H113287 7.907 2.903 3.441 -1.9429 -2.8668 -0.2299 +34408TIP3 H213288 7.767 2.958 3.459 -0.4143 1.3330 0.0224 +34409TIP3 OH213289 7.021 10.012 22.254 0.8426 0.3681 -0.2360 +34409TIP3 H113290 6.946 9.979 22.304 1.1997 1.1252 0.8464 +34409TIP3 H213291 6.982 10.065 22.184 0.3310 -0.6873 -0.7745 +34410TIP3 OH213292 2.957 9.794 20.802 0.6493 0.3906 0.3331 +34410TIP3 H113293 2.977 9.869 20.746 0.6641 0.6339 0.6578 +34410TIP3 H213294 2.862 9.798 20.816 0.7034 0.5622 0.6510 +34411TIP3 OH213295 11.460 7.861 19.755 0.0558 -0.2869 -0.1431 +34411TIP3 H113296 11.457 7.769 19.781 -2.0420 -0.2090 0.0598 +34411TIP3 H213297 11.450 7.860 19.660 1.7593 -0.3028 -0.3572 +34412TIP3 OH213298 0.769 3.390 18.906 -0.7198 0.2774 0.4253 +34412TIP3 H113299 0.781 3.431 18.991 0.1890 -0.4485 0.6577 +34412TIP3 H213300 0.840 3.326 18.899 -1.7204 -0.8058 -0.1999 +34413TIP3 OH213301 4.349 11.606 22.363 0.4589 -0.0189 -0.7663 +34413TIP3 H113302 4.329 11.542 22.431 1.3608 -0.6110 -1.0467 +34413TIP3 H213303 4.385 11.555 22.291 -0.9542 0.5307 -1.9190 +34414TIP3 OH213304 0.691 9.325 1.382 0.0989 0.4840 0.5097 +34414TIP3 H113305 0.761 9.381 1.347 0.4181 0.1221 0.5637 +34414TIP3 H213306 0.613 9.350 1.332 0.2385 0.9744 0.5294 +34415TIP3 OH213307 7.879 2.799 1.086 0.3129 -0.0285 -0.0497 +34415TIP3 H113308 7.785 2.818 1.081 -0.0842 -1.8421 -0.1135 +34415TIP3 H213309 7.903 2.772 0.997 -0.2749 -4.2489 0.8536 +34416TIP3 OH213310 3.394 0.358 21.680 -0.1651 -0.2148 0.0511 +34416TIP3 H113311 3.325 0.304 21.720 -0.5303 0.1691 -0.0563 +34416TIP3 H213312 3.399 0.435 21.736 -0.3370 0.0990 -0.3561 +34417TIP3 OH213313 8.302 10.548 0.149 -0.0485 -0.2516 -0.6475 +34417TIP3 H113314 8.209 10.535 0.134 0.0287 -0.0797 -1.3499 +34417TIP3 H213315 8.337 10.567 0.062 0.2199 2.2733 -0.0545 +34418TIP3 OH213316 9.736 10.997 2.336 -0.1813 0.3021 0.2172 +34418TIP3 H113317 9.694 11.077 2.304 -0.5978 0.5250 1.2634 +34418TIP3 H213318 9.732 10.937 2.262 -1.7224 0.5667 0.0527 +34419TIP3 OH213319 11.119 2.962 0.351 0.3060 -0.5989 0.5540 +34419TIP3 H113320 11.058 2.910 0.404 -0.8746 1.5353 1.4469 +34419TIP3 H213321 11.177 3.003 0.414 1.3814 -0.9983 -0.1466 +34420TIP3 OH213322 2.306 11.183 20.170 0.2131 0.2618 -0.2337 +34420TIP3 H113323 2.329 11.099 20.130 -2.3160 -0.5352 -0.1833 +34420TIP3 H213324 2.371 11.195 20.239 1.2828 -1.1013 -0.9566 +34421TIP3 OH213325 11.206 10.198 3.924 0.4063 -0.8369 0.2169 +34421TIP3 H113326 11.151 10.276 3.919 -1.5120 -1.7825 3.4464 +34421TIP3 H213327 11.146 10.126 3.907 0.8538 -1.8291 2.4187 +34422TIP3 OH213328 0.543 1.737 3.366 0.1177 -0.3631 0.0420 +34422TIP3 H113329 0.516 1.812 3.420 -1.7471 -0.8256 -0.1542 +34422TIP3 H213330 0.551 1.665 3.428 -0.9793 -0.6453 -0.1117 +34423TIP3 OH213331 7.630 3.835 3.558 -0.3114 -0.1337 0.5552 +34423TIP3 H113332 7.651 3.744 3.579 2.6090 0.2240 -0.3473 +34423TIP3 H213333 7.615 3.835 3.463 1.8745 0.5997 0.1635 +34424TIP3 OH213334 11.582 3.896 20.410 -0.2010 -0.3597 0.2199 +34424TIP3 H113335 11.557 3.870 20.498 1.1176 -2.4393 0.0424 +34424TIP3 H213336 11.567 3.819 20.356 1.3571 0.0604 -0.8872 +34425TIP3 OH213337 5.816 5.715 21.736 0.2771 -0.6378 0.0032 +34425TIP3 H113338 5.859 5.739 21.654 -1.8646 -1.8170 -1.5829 +34425TIP3 H213339 5.726 5.746 21.726 -0.1120 -1.0509 1.8037 +34426TIP3 OH213340 2.847 5.094 21.533 0.2621 -0.7210 -0.6333 +34426TIP3 H113341 2.870 5.090 21.626 -0.5528 -0.9882 -0.4347 +34426TIP3 H213342 2.803 5.011 21.516 -1.3713 0.1280 -0.7571 +34427TIP3 OH213343 10.947 0.793 20.700 0.2419 -0.4295 0.7860 +34427TIP3 H113344 11.042 0.800 20.700 0.2158 3.0629 -2.1443 +34427TIP3 H213345 10.918 0.859 20.763 -0.3880 -3.1499 3.5437 +34428TIP3 OH213346 2.357 2.074 20.513 -0.2284 -0.1107 0.4365 +34428TIP3 H113347 2.296 2.112 20.575 0.5108 1.9596 -0.0294 +34428TIP3 H213348 2.419 2.025 20.567 -1.8144 -1.6168 0.9660 +34429TIP3 OH213349 4.487 7.616 1.884 -0.5584 -0.0559 0.1171 +34429TIP3 H113350 4.445 7.669 1.816 -0.8125 -0.3346 0.0542 +34429TIP3 H213351 4.476 7.525 1.854 -3.5876 -0.4717 2.0779 +34430TIP3 OH213352 6.122 11.010 3.234 0.5016 -0.3631 -0.0939 +34430TIP3 H113353 6.101 11.099 3.203 1.5553 0.5959 1.7741 +34430TIP3 H213354 6.043 10.960 3.216 -0.1179 0.9396 -1.2376 +34431TIP3 OH213355 7.397 0.705 2.387 0.0474 -0.0919 -0.6070 +34431TIP3 H113356 7.426 0.614 2.399 -1.1056 -0.4428 -0.3618 +34431TIP3 H213357 7.369 0.709 2.296 -0.8948 -0.2960 -0.3426 +34432TIP3 OH213358 4.810 10.616 2.472 0.2493 -0.3728 -0.0088 +34432TIP3 H113359 4.837 10.545 2.414 0.3709 0.0150 -0.4344 +34432TIP3 H213360 4.717 10.628 2.454 0.2818 -0.2674 -0.1067 +34433TIP3 OH213361 10.470 10.690 19.618 0.2146 0.2679 -0.1790 +34433TIP3 H113362 10.485 10.598 19.601 0.0833 0.3473 -0.7317 +34433TIP3 H213363 10.379 10.694 19.648 -0.2165 0.3770 -1.4554 +34434TIP3 OH213364 1.492 4.827 19.884 -0.0059 -0.0681 0.4568 +34434TIP3 H113365 1.430 4.782 19.826 -0.2982 2.5780 -1.4674 +34434TIP3 H213366 1.442 4.846 19.963 -0.3901 -1.4820 0.5800 +34435TIP3 OH213367 4.461 1.899 21.787 0.0424 0.4116 0.2779 +34435TIP3 H113368 4.461 1.986 21.747 0.6161 0.4169 0.2878 +34435TIP3 H213369 4.368 1.877 21.797 -0.1040 0.7985 -0.2101 +34436TIP3 OH213370 5.270 8.393 2.716 0.0133 0.1877 -0.1982 +34436TIP3 H113371 5.262 8.406 2.621 -0.9542 1.4359 0.0316 +34436TIP3 H213372 5.364 8.381 2.730 0.0914 -0.8815 -1.3967 +34437TIP3 OH213373 1.790 9.374 18.508 -0.4773 -0.1171 0.0908 +34437TIP3 H113374 1.877 9.409 18.485 0.1071 -2.5194 -1.7956 +34437TIP3 H213375 1.778 9.397 18.600 1.4863 1.5936 -0.0166 +34438TIP3 OH213376 3.145 10.140 21.728 -0.0428 0.2140 -0.0448 +34438TIP3 H113377 3.200 10.069 21.695 -0.9944 -1.0962 1.0956 +34438TIP3 H213378 3.068 10.140 21.671 0.6083 1.3636 -0.9822 +34439TIP3 OH213379 2.090 6.760 22.180 -0.2013 -0.8342 -0.4070 +34439TIP3 H113380 2.155 6.707 22.225 -0.6154 -0.4605 0.6617 +34439TIP3 H213381 2.139 6.802 22.109 0.7604 -0.4452 0.4597 +34440TIP3 OH213382 10.548 3.645 20.653 -0.3984 -0.6832 0.1189 +34440TIP3 H113383 10.639 3.673 20.665 -0.0845 -2.0893 1.3064 +34440TIP3 H213384 10.497 3.726 20.663 0.6826 0.0401 -0.0498 +34441TIP3 OH213385 9.433 0.897 21.220 -0.0335 -0.3609 -0.7873 +34441TIP3 H113386 9.401 0.811 21.194 -0.3164 0.3102 -2.8211 +34441TIP3 H213387 9.478 0.931 21.142 1.1937 0.8305 0.3717 +34442TIP3 OH213388 10.884 4.106 2.880 0.0534 0.3965 0.4064 +34442TIP3 H113389 10.810 4.113 2.819 -0.6632 2.2504 1.4260 +34442TIP3 H213390 10.950 4.165 2.845 1.8624 -2.4359 -1.4125 +34443TIP3 OH213391 7.821 3.602 21.417 0.3985 0.2784 0.1606 +34443TIP3 H113392 7.802 3.519 21.460 -1.9999 -0.0725 -1.3774 +34443TIP3 H213393 7.837 3.663 21.488 0.9814 -1.2214 1.3613 +34444TIP3 OH213394 0.769 -0.023 0.302 1.0077 0.1476 -0.1514 +34444TIP3 H113395 0.856 -0.001 0.336 1.0614 0.9732 -0.7963 +34444TIP3 H213396 0.756 0.035 0.228 -0.3237 0.4210 0.2535 +34445TIP3 OH213397 11.007 1.034 22.501 0.2011 0.5518 -0.2694 +34445TIP3 H113398 11.017 0.942 22.475 -1.5099 0.4647 -0.7413 +34445TIP3 H213399 11.091 1.075 22.479 0.4897 -0.5935 -1.3797 +34446TIP3 OH213400 0.504 4.757 2.521 -0.3411 0.4748 0.2263 +34446TIP3 H113401 0.433 4.725 2.466 0.4897 -1.6871 0.2773 +34446TIP3 H213402 0.462 4.782 2.603 -1.0513 -1.0405 0.3583 +34447TIP3 OH213403 4.906 11.267 20.798 -0.4034 0.4661 -0.6637 +34447TIP3 H113404 4.886 11.318 20.719 -1.3637 2.0240 0.5239 +34447TIP3 H213405 4.825 11.221 20.818 -1.1504 2.3558 0.9843 +34448TIP3 OH213406 2.963 0.506 22.178 -0.3792 0.5147 0.5618 +34448TIP3 H113407 2.885 0.451 22.177 -0.1733 0.1997 1.2489 +34448TIP3 H213408 3.033 0.448 22.147 -0.1205 0.3027 1.4901 +34449TIP3 OH213409 4.778 6.072 0.898 0.7969 -0.0915 -0.2646 +34449TIP3 H113410 4.733 5.989 0.910 -0.1031 0.5134 0.7815 +34449TIP3 H213411 4.708 6.136 0.883 1.3319 0.7543 0.6832 +34450TIP3 OH213412 8.194 4.072 19.521 -0.4563 0.1128 0.2300 +34450TIP3 H113413 8.204 4.146 19.580 -0.0523 1.3391 -1.3261 +34450TIP3 H213414 8.100 4.072 19.498 -0.4995 0.0010 0.4092 +34451TIP3 OH213415 4.422 11.524 0.495 -0.3132 -0.7459 -0.3576 +34451TIP3 H113416 4.376 11.607 0.506 -1.5905 -1.6509 1.4899 +34451TIP3 H213417 4.499 11.547 0.442 -0.8893 1.5027 -0.3254 +34452TIP3 OH213418 8.668 0.199 20.521 -0.2474 -0.6616 -0.2391 +34452TIP3 H113419 8.607 0.263 20.483 -0.1269 2.0941 3.6895 +34452TIP3 H213420 8.749 0.247 20.533 0.6512 -2.3168 0.6482 +34453TIP3 OH213421 9.995 4.129 20.820 -0.2710 0.0182 -0.2125 +34453TIP3 H113422 9.909 4.160 20.790 -0.7417 -0.5242 0.5510 +34453TIP3 H213423 10.035 4.091 20.742 -0.8184 0.0729 -0.5246 +34454TIP3 OH213424 4.870 7.966 0.681 -0.4670 0.9310 -0.5109 +34454TIP3 H113425 4.902 7.899 0.742 -0.4958 0.5767 -0.8762 +34454TIP3 H213426 4.777 7.975 0.702 -0.0533 2.2796 0.8450 +34455TIP3 OH213427 1.454 4.464 0.099 -0.0002 -0.1004 0.0124 +34455TIP3 H113428 1.516 4.531 0.072 -0.8795 1.0698 0.7628 +34455TIP3 H213429 1.483 4.385 0.055 1.4959 0.6060 -0.3426 +34456TIP3 OH213430 10.814 11.463 2.148 0.0434 0.1736 0.3732 +34456TIP3 H113431 10.789 11.539 2.201 0.1195 1.6760 -1.6239 +34456TIP3 H213432 10.875 11.415 2.203 1.2089 2.4050 1.1602 +34457TIP3 OH213433 3.106 5.580 0.777 0.1233 0.3656 -0.2329 +34457TIP3 H113434 3.152 5.566 0.694 -0.4053 -0.0216 -0.4691 +34457TIP3 H213435 3.109 5.495 0.820 0.1632 0.4978 0.0270 +34458TIP3 OH213436 0.415 1.879 19.152 0.0827 -0.1272 -0.3457 +34458TIP3 H113437 0.425 1.785 19.134 2.0975 -0.1906 0.7528 +34458TIP3 H213438 0.496 1.918 19.119 -0.2119 1.0641 0.2885 +34459TIP3 OH213439 1.401 1.573 1.401 -0.1030 0.4528 0.1274 +34459TIP3 H113440 1.462 1.518 1.452 0.8055 1.0335 -0.3054 +34459TIP3 H213441 1.341 1.608 1.466 -0.5997 -0.9138 0.4378 +34460TIP3 OH213442 10.722 0.323 1.887 -0.2934 -0.5207 0.5411 +34460TIP3 H113443 10.682 0.292 1.806 1.1837 2.1802 -1.3621 +34460TIP3 H213444 10.652 0.315 1.952 -1.9997 -1.4054 -1.2868 +34461TIP3 OH213445 11.298 10.820 20.362 0.1592 -0.0235 -0.0117 +34461TIP3 H113446 11.374 10.819 20.304 0.0363 -1.0300 -0.1719 +34461TIP3 H213447 11.223 10.806 20.305 -0.0204 -0.3859 0.3091 +34462TIP3 OH213448 6.608 0.446 21.141 -0.8016 -0.0043 0.1919 +34462TIP3 H113449 6.521 0.445 21.181 -1.0529 -0.9696 -0.3456 +34462TIP3 H213450 6.641 0.356 21.151 -0.7167 -0.1905 -1.3937 +34463TIP3 OH213451 1.536 5.804 0.400 -0.1548 -0.0258 0.8826 +34463TIP3 H113452 1.486 5.867 0.349 -2.1756 -0.2457 2.4724 +34463TIP3 H213453 1.619 5.848 0.418 -0.1599 0.7901 -0.8863 +34464TIP3 OH213454 4.970 0.996 1.297 0.3180 0.3828 -0.5332 +34464TIP3 H113455 5.061 0.996 1.269 -0.0076 -2.0629 -1.9120 +34464TIP3 H213456 4.968 0.937 1.373 0.0520 1.3464 0.2231 +34465TIP3 OH213457 0.083 5.360 20.390 0.1683 0.5483 -0.0355 +34465TIP3 H113458 0.159 5.385 20.339 1.4424 -1.3239 0.8151 +34465TIP3 H213459 0.105 5.383 20.480 0.6557 -1.7830 0.5163 +34466TIP3 OH213460 3.500 1.525 19.165 0.3300 0.3934 -0.5328 +34466TIP3 H113461 3.454 1.533 19.081 -0.3171 1.3699 -0.1020 +34466TIP3 H213462 3.591 1.544 19.144 0.3670 -0.4708 -1.2044 +34467TIP3 OH213463 4.303 9.115 20.552 -0.0264 0.8009 0.5856 +34467TIP3 H113464 4.279 9.170 20.478 1.9725 -2.7568 -3.0744 +34467TIP3 H213465 4.368 9.166 20.600 -0.3033 2.6569 -0.9111 +34468TIP3 OH213466 4.792 10.334 20.200 0.3982 -0.1292 0.3233 +34468TIP3 H113467 4.707 10.303 20.169 0.6123 -1.5638 1.0840 +34468TIP3 H213468 4.808 10.414 20.150 -0.8203 -0.5102 -0.7240 +34469TIP3 OH213469 8.917 0.295 22.098 -0.2029 -0.3259 0.3811 +34469TIP3 H113470 8.940 0.308 22.190 -1.2235 2.0424 0.3573 +34469TIP3 H213471 8.922 0.200 22.086 -0.9936 -0.8047 3.1287 +34470TIP3 OH213472 9.472 9.524 21.868 -0.0952 -0.4238 0.0312 +34470TIP3 H113473 9.426 9.588 21.815 1.3586 0.3427 -0.3451 +34470TIP3 H213474 9.562 9.525 21.836 0.3853 -1.3326 1.2375 +34471TIP3 OH213475 7.572 1.100 21.874 0.3351 -0.7808 0.1772 +34471TIP3 H113476 7.505 1.032 21.865 0.3335 -0.5581 -1.7843 +34471TIP3 H213477 7.652 1.052 21.897 -0.6128 -0.9638 3.7131 +34472TIP3 OH213478 0.222 4.265 2.104 -0.3991 0.4222 -0.0906 +34472TIP3 H113479 0.212 4.188 2.159 -0.2737 -1.7770 -2.8991 +34472TIP3 H213480 0.140 4.269 2.054 -0.0579 1.6378 -0.5927 +34473TIP3 OH213481 1.732 1.996 0.805 -0.0724 -0.2136 0.2915 +34473TIP3 H113482 1.707 2.037 0.722 2.2719 0.9272 0.0533 +34473TIP3 H213483 1.695 1.908 0.801 -0.0033 -0.1924 -2.0017 +34474TIP3 OH213484 2.389 2.055 22.215 -0.1398 -0.2480 -0.2081 +34474TIP3 H113485 2.376 2.041 22.121 -1.5208 1.6952 -0.3771 +34474TIP3 H213486 2.300 2.049 22.252 0.3664 -0.8386 0.9749 +34475TIP3 OH213487 7.777 7.331 21.613 -0.3859 0.1718 0.7665 +34475TIP3 H113488 7.828 7.261 21.653 1.3033 1.4577 0.9453 +34475TIP3 H213489 7.697 7.336 21.666 -0.5379 -1.5611 0.7623 +34476TIP3 OH213490 0.364 0.222 20.484 -0.1659 -0.3547 -0.0937 +34476TIP3 H113491 0.355 0.131 20.455 -0.8495 -0.6564 1.0027 +34476TIP3 H213492 0.455 0.229 20.513 -0.0925 -0.6686 -0.2474 +34477TIP3 OH213493 10.387 6.517 2.385 -0.6467 0.3604 0.0104 +34477TIP3 H113494 10.461 6.569 2.416 -2.0398 1.1282 2.3444 +34477TIP3 H213495 10.374 6.451 2.454 -3.8716 2.0885 1.2761 +34478TIP3 OH213496 3.852 2.613 -0.007 -0.7479 0.7063 0.8809 +34478TIP3 H113497 3.789 2.612 0.065 -0.3610 0.6298 1.2190 +34478TIP3 H213498 3.871 2.521 -0.024 0.7353 0.7549 2.0770 +34479TIP3 OH213499 8.907 3.136 1.190 0.1227 -0.6989 -0.5084 +34479TIP3 H113500 8.833 3.145 1.250 0.8567 1.0219 0.2295 +34479TIP3 H213501 8.976 3.190 1.229 1.0733 -0.5780 -2.2256 +34480TIP3 OH213502 3.074 10.177 18.484 -0.1729 -0.2231 -0.3385 +34480TIP3 H113503 3.029 10.095 18.466 0.0331 -0.1448 -1.2504 +34480TIP3 H213504 3.160 10.166 18.444 -0.3111 0.6088 -0.8946 +34481TIP3 OH213505 4.630 8.445 2.641 -0.2662 -0.5705 -0.0847 +34481TIP3 H113506 4.672 8.422 2.724 -0.7222 -0.5616 0.1477 +34481TIP3 H213507 4.641 8.366 2.587 0.2896 -0.4739 -0.1267 +34482TIP3 OH213508 5.077 3.753 19.688 0.5063 -0.0758 0.2486 +34482TIP3 H113509 5.037 3.799 19.761 -0.6873 -0.9528 0.1772 +34482TIP3 H213510 5.114 3.674 19.726 0.5697 -0.1557 0.0271 +34483TIP3 OH213511 10.135 9.505 21.683 0.2782 -0.4719 0.5796 +34483TIP3 H113512 10.075 9.579 21.693 0.1799 -0.5996 0.9580 +34483TIP3 H213513 10.107 9.442 21.749 -0.0979 -1.1580 -0.2220 +34484TIP3 OH213514 1.616 0.181 21.921 -0.2348 -0.1286 -0.2243 +34484TIP3 H113515 1.672 0.116 21.964 -1.2482 -0.8100 0.1183 +34484TIP3 H213516 1.530 0.169 21.962 -0.7240 0.6310 -0.9947 +34485TIP3 OH213517 3.104 10.277 20.192 0.0209 -0.5342 -0.1407 +34485TIP3 H113518 3.076 10.368 20.200 -0.0193 -0.1725 -3.2347 +34485TIP3 H213519 3.196 10.282 20.166 0.1782 -1.4046 0.2107 +34486TIP3 OH213520 10.644 2.962 0.735 0.4509 -0.1623 -0.0038 +34486TIP3 H113521 10.590 3.039 0.715 -2.8901 -2.0507 0.8589 +34486TIP3 H213522 10.675 2.978 0.824 -1.7891 -0.4960 0.9101 +34487TIP3 OH213523 4.405 7.456 21.873 0.1457 0.0563 0.3936 +34487TIP3 H113524 4.311 7.476 21.874 0.3945 1.2618 1.3648 +34487TIP3 H213525 4.441 7.516 21.807 0.3171 -0.0335 0.4046 +34488TIP3 OH213526 0.998 5.284 18.090 -0.6099 0.7693 0.7320 +34488TIP3 H113527 0.966 5.374 18.103 0.5712 1.2452 0.5076 +34488TIP3 H213528 0.960 5.257 18.007 -0.5346 1.2783 0.5240 +34489TIP3 OH213529 5.623 8.648 0.574 0.0498 0.0371 -0.5463 +34489TIP3 H113530 5.583 8.734 0.561 1.5894 0.5697 -2.1049 +34489TIP3 H213531 5.648 8.647 0.666 -1.1200 0.7173 -0.1894 +34490TIP3 OH213532 9.343 2.705 18.811 -0.0055 0.2598 0.6527 +34490TIP3 H113533 9.413 2.743 18.865 1.2307 -0.6815 -0.2213 +34490TIP3 H213534 9.294 2.650 18.871 1.4243 -0.8696 0.8331 +34491TIP3 OH213535 8.243 2.029 0.042 -0.2640 -0.6037 -0.4353 +34491TIP3 H113536 8.304 1.957 0.060 -0.0158 -0.4751 -0.7426 +34491TIP3 H213537 8.176 2.022 0.110 0.4470 -0.3503 0.2953 +34492TIP3 OH213538 0.609 6.894 20.277 0.2982 0.0489 0.0344 +34492TIP3 H113539 0.685 6.952 20.272 0.1674 0.3345 1.0676 +34492TIP3 H213540 0.610 6.846 20.195 0.7152 1.1413 -0.6258 +34493TIP3 OH213541 10.348 6.351 19.051 0.2913 -0.3155 0.1710 +34493TIP3 H113542 10.376 6.331 18.961 -0.3292 0.2354 -0.1594 +34493TIP3 H213543 10.380 6.278 19.103 1.6661 -0.0862 -0.3082 +34494TIP3 OH213544 4.385 2.676 19.376 0.1962 0.8192 0.0516 +34494TIP3 H113545 4.330 2.750 19.401 1.5634 1.9050 -0.0572 +34494TIP3 H213546 4.360 2.656 19.286 -0.8685 0.4919 0.4097 +34495TIP3 OH213547 10.273 8.055 19.961 0.3865 -0.0708 -0.6492 +34495TIP3 H113548 10.292 8.053 19.868 0.1748 -1.6638 -0.6718 +34495TIP3 H213549 10.206 7.988 19.974 0.7950 -0.2452 0.7332 +34496TIP3 OH213550 4.754 1.087 22.426 -0.1423 -0.2747 -0.1889 +34496TIP3 H113551 4.695 1.117 22.357 -0.5912 -1.1680 -0.1959 +34496TIP3 H213552 4.699 1.038 22.486 0.8339 -2.6508 -1.1009 +34497TIP3 OH213553 5.508 4.639 21.574 0.3691 -0.0243 0.1333 +34497TIP3 H113554 5.457 4.624 21.494 0.6048 -1.7559 0.2710 +34497TIP3 H213555 5.448 4.617 21.645 1.1628 -1.8097 0.3044 +34498TIP3 OH213556 4.080 1.628 19.000 0.0446 0.0488 0.2982 +34498TIP3 H113557 4.159 1.631 18.947 1.2507 -1.1012 1.9113 +34498TIP3 H213558 4.032 1.551 18.968 0.3644 -0.1662 0.3314 +34499TIP3 OH213559 3.752 10.956 1.995 -0.7211 0.3845 0.1511 +34499TIP3 H113560 3.765 10.873 2.042 1.8236 1.1757 1.0132 +34499TIP3 H213561 3.709 10.931 1.914 -1.5314 -1.5682 1.1130 +34500TIP3 OH213562 10.225 7.398 1.919 0.9272 0.0873 0.3303 +34500TIP3 H113563 10.161 7.334 1.950 -0.1917 0.9877 -0.0702 +34500TIP3 H213564 10.242 7.453 1.995 -1.3006 1.8725 -0.3700 +34501TIP3 OH213565 7.472 0.125 21.586 0.3583 0.1812 -0.0150 +34501TIP3 H113566 7.515 0.105 21.503 -0.0201 1.8417 -0.6474 +34501TIP3 H213567 7.379 0.113 21.568 0.2599 0.7454 0.1025 +34502TIP3 OH213568 0.972 11.232 20.819 -0.0849 -0.1554 0.4412 +34502TIP3 H113569 0.964 11.199 20.909 -2.5811 1.5494 0.9385 +34502TIP3 H213570 0.917 11.174 20.767 1.5219 -1.2686 -0.1059 +34503TIP3 OH213571 11.173 2.113 19.973 0.8840 0.0662 -0.1889 +34503TIP3 H113572 11.159 2.190 20.028 -1.6377 0.5949 -1.4706 +34503TIP3 H213573 11.178 2.040 20.036 -0.4355 0.8214 0.8348 +34504TIP3 OH213574 9.254 1.425 1.765 -0.2212 -0.3384 0.1085 +34504TIP3 H113575 9.240 1.363 1.836 -1.1447 -0.6280 -0.3127 +34504TIP3 H213576 9.350 1.432 1.758 -0.1151 -1.0205 0.7526 +34505TIP3 OH213577 8.651 10.378 21.832 0.1581 0.6939 0.3833 +34505TIP3 H113578 8.658 10.470 21.856 1.6329 0.7356 -0.1462 +34505TIP3 H213579 8.714 10.333 21.888 -0.9476 -0.0987 1.0371 +34506TIP3 OH213580 4.105 9.414 22.062 0.3196 -0.1522 0.0103 +34506TIP3 H113581 4.114 9.361 21.982 -0.6112 0.2007 -0.3432 +34506TIP3 H213582 4.020 9.389 22.097 -0.0671 0.9995 -0.0847 +34507TIP3 OH213583 10.080 2.669 19.524 -0.2724 -0.0209 0.2422 +34507TIP3 H113584 10.008 2.666 19.586 -0.1244 -2.4836 0.4043 +34507TIP3 H213585 10.040 2.653 19.439 -0.1139 0.3264 0.0990 +34508TIP3 OH213586 11.436 0.777 21.348 -0.3097 -0.2089 0.0828 +34508TIP3 H113587 11.381 0.814 21.279 0.3742 0.1153 -0.3032 +34508TIP3 H213588 11.463 0.692 21.314 1.0986 0.4890 -0.6662 +34509TIP3 OH213589 9.080 1.593 19.672 0.0192 -0.1444 0.1396 +34509TIP3 H113590 8.992 1.616 19.641 -0.6768 -0.5270 1.7064 +34509TIP3 H213591 9.064 1.549 19.756 1.6197 -1.6051 -0.2862 +34510TIP3 OH213592 0.168 4.353 2.730 0.9143 0.7975 0.3196 +34510TIP3 H113593 0.205 4.274 2.769 -0.2542 0.0054 -0.1052 +34510TIP3 H213594 0.111 4.389 2.797 0.8322 0.8300 0.2337 +34511TIP3 OH213595 1.188 9.031 19.800 -0.0854 0.2194 -0.3505 +34511TIP3 H113596 1.175 8.950 19.849 0.7954 0.6527 0.6406 +34511TIP3 H213597 1.241 9.005 19.724 0.2069 -0.1292 -0.0297 +34512TIP3 OH213598 9.936 1.139 1.285 -0.5657 -0.3048 0.0018 +34512TIP3 H113599 9.847 1.104 1.280 -0.6845 0.0426 -0.3126 +34512TIP3 H213600 9.944 1.196 1.209 -0.0111 -0.4777 -0.0772 +34513TIP3 OH213601 0.765 6.897 2.530 0.0677 -0.1191 0.0800 +34513TIP3 H113602 0.778 6.803 2.541 -0.0173 -0.1294 0.0991 +34513TIP3 H213603 0.670 6.908 2.537 0.1182 0.0308 0.5887 +34514TIP3 OH213604 7.098 0.907 22.106 0.4727 0.0821 0.4375 +34514TIP3 H113605 7.083 0.813 22.108 3.0222 -0.5668 -2.5505 +34514TIP3 H213606 7.045 0.938 22.032 0.2015 0.8858 0.9544 +34515TIP3 OH213607 10.652 4.122 19.468 -0.5233 -0.3212 -0.1718 +34515TIP3 H113608 10.695 4.097 19.387 -0.7283 2.5320 -1.2795 +34515TIP3 H213609 10.712 4.095 19.537 1.3913 0.3769 -1.4931 +34516TIP3 OH213610 5.048 2.920 22.360 -0.2745 0.2087 -0.2917 +34516TIP3 H113611 5.016 2.884 22.443 -1.4679 1.1050 -0.3455 +34516TIP3 H213612 4.994 2.997 22.344 -0.6623 -0.4164 -2.3343 +34517TIP3 OH213613 2.623 5.104 21.968 -0.1287 -0.3334 -0.1146 +34517TIP3 H113614 2.588 5.016 21.981 2.5001 -1.5011 -0.2513 +34517TIP3 H213615 2.653 5.132 22.054 -0.9071 0.4164 -0.0805 +34518TIP3 OH213616 2.098 8.635 0.679 -0.1508 -0.1877 -0.1572 +34518TIP3 H113617 2.160 8.563 0.692 0.5983 0.3340 -0.7548 +34518TIP3 H213618 2.127 8.678 0.599 -1.8809 -0.5199 -0.9985 +34519TIP3 OH213619 6.835 5.989 22.453 0.2810 -0.9200 0.3437 +34519TIP3 H113620 6.769 6.041 22.500 0.2181 2.4219 -2.9410 +34519TIP3 H213621 6.786 5.913 22.421 -1.3894 0.1630 0.1670 +34520TIP3 OH213622 8.732 3.707 22.394 -0.1341 -0.2238 0.1537 +34520TIP3 H113623 8.655 3.736 22.346 -0.2407 0.2511 0.6038 +34520TIP3 H213624 8.780 3.651 22.332 -0.9349 -0.6823 -0.0650 +34521TIP3 OH213625 8.034 1.272 19.421 -0.1306 -0.0333 -0.0660 +34521TIP3 H113626 8.075 1.239 19.501 -1.8839 -1.5871 0.2459 +34521TIP3 H213627 7.949 1.307 19.450 -0.0847 0.9406 -1.0266 +34522TIP3 OH213628 3.856 7.093 2.401 0.6637 -0.0544 0.1022 +34522TIP3 H113629 3.892 7.005 2.387 0.8887 0.0887 -0.2072 +34522TIP3 H213630 3.920 7.152 2.362 0.2327 0.2178 -0.1975 +34523TIP3 OH213631 1.123 0.434 22.280 0.1238 0.6466 0.4254 +34523TIP3 H113632 1.172 0.514 22.297 0.2384 0.2182 2.3250 +34523TIP3 H213633 1.042 0.444 22.329 -0.5867 0.2538 -0.6229 +34524TIP3 OH213634 0.787 6.875 19.200 -0.2555 0.3526 -0.0192 +34524TIP3 H113635 0.752 6.914 19.120 -1.4728 -0.1445 0.2453 +34524TIP3 H213636 0.873 6.841 19.175 -1.1347 -0.9265 -1.4705 +34525TIP3 OH213637 11.423 9.096 22.218 -0.0504 0.1843 -0.1221 +34525TIP3 H113638 11.432 9.103 22.313 0.2671 -0.9658 -0.0465 +34525TIP3 H213639 11.478 9.021 22.195 -0.0430 0.5189 -1.2314 +34526TIP3 OH213640 1.462 0.477 22.264 0.2036 -0.4538 0.0216 +34526TIP3 H113641 1.417 0.527 22.195 0.1720 -0.0134 0.3520 +34526TIP3 H213642 1.530 0.428 22.218 -0.1199 -0.5284 -0.3850 +34527TIP3 OH213643 10.115 1.053 21.939 -0.3101 -0.4849 -0.0686 +34527TIP3 H113644 10.158 0.968 21.932 -0.5105 -0.8241 2.0918 +34527TIP3 H213645 10.134 1.097 21.856 0.8841 -2.1221 -0.7074 +34528TIP3 OH213646 0.665 10.435 21.331 -0.1531 -0.1163 0.3329 +34528TIP3 H113647 0.607 10.500 21.292 0.0998 1.2085 2.0369 +34528TIP3 H213648 0.753 10.467 21.314 -0.0041 -0.5096 0.3552 +34529TIP3 OH213649 8.401 3.048 3.591 0.4325 -0.0046 0.5941 +34529TIP3 H113650 8.484 3.053 3.638 0.0957 1.6675 1.0681 +34529TIP3 H213651 8.342 3.005 3.652 -0.2627 2.9898 2.2198 +34530TIP3 OH213652 2.365 9.235 1.466 0.1262 0.2031 0.3073 +34530TIP3 H113653 2.326 9.149 1.479 0.6387 -0.5241 -2.2601 +34530TIP3 H213654 2.295 9.297 1.486 -1.0827 -0.9259 -0.3013 +34531TIP3 OH213655 6.837 11.223 19.908 -0.0579 -0.1141 -0.5188 +34531TIP3 H113656 6.903 11.197 19.972 -1.6860 0.6846 1.6315 +34531TIP3 H213657 6.877 11.294 19.859 0.3804 1.0141 1.3930 +34532TIP3 OH213658 1.936 1.985 2.833 0.1742 0.1888 -0.7269 +34532TIP3 H113659 1.908 1.946 2.750 -0.6120 -1.2928 0.1892 +34532TIP3 H213660 1.861 1.975 2.892 1.2788 -0.4071 0.6650 +34533TIP3 OH213661 6.983 8.742 1.474 0.0234 -0.2051 -0.7895 +34533TIP3 H113662 7.066 8.763 1.517 1.1015 -0.5912 -2.5745 +34533TIP3 H213663 6.925 8.814 1.498 -0.0543 -1.2631 2.7099 +34534TIP3 OH213664 3.158 11.482 19.020 0.5162 -0.0025 0.4806 +34534TIP3 H113665 3.119 11.396 19.035 -0.3437 0.3024 0.0374 +34534TIP3 H213666 3.120 11.513 18.938 2.0736 0.1030 -0.2531 +34535TIP3 OH213667 11.375 10.246 21.662 -0.5446 0.3351 0.3080 +34535TIP3 H113668 11.453 10.208 21.622 -1.5446 -1.0752 -0.4028 +34535TIP3 H213669 11.394 10.339 21.670 1.1395 0.0369 0.0268 +34536TIP3 OH213670 6.785 11.254 22.554 0.1640 -0.1205 -0.5996 +34536TIP3 H113671 6.818 11.188 22.493 1.6291 0.3255 -0.3246 +34536TIP3 H213672 6.720 11.302 22.503 -0.0817 -1.0347 -1.1675 +34537TIP3 OH213673 3.909 6.943 0.969 -0.8535 -0.4160 0.4039 +34537TIP3 H113674 3.814 6.944 0.972 -0.9220 -2.0510 -0.1972 +34537TIP3 H213675 3.936 7.026 1.008 -2.5336 0.4830 -0.2707 +34538TIP3 OH213676 1.921 1.964 1.461 -0.3111 -0.2224 -0.1110 +34538TIP3 H113677 1.943 1.872 1.443 -0.1587 -0.3715 0.8005 +34538TIP3 H213678 1.828 1.963 1.481 -0.3215 -0.1705 -0.1569 +34539TIP3 OH213679 10.105 7.080 19.917 -0.0459 -0.5360 -0.9357 +34539TIP3 H113680 10.063 7.140 19.978 -0.7135 -2.3229 0.4366 +34539TIP3 H213681 10.139 7.010 19.972 0.0599 -1.7994 -2.5459 +34540TIP3 OH213682 9.163 3.748 21.686 -0.5727 -0.3448 -0.5823 +34540TIP3 H113683 9.203 3.676 21.734 -1.5128 -1.5484 -1.5293 +34540TIP3 H213684 9.237 3.805 21.662 0.1940 -1.0072 0.1334 +34541TIP3 OH213685 0.884 11.093 1.855 0.0972 -0.1991 -0.0894 +34541TIP3 H113686 0.828 11.034 1.905 -0.3909 0.0625 -0.3192 +34541TIP3 H213687 0.972 11.075 1.887 0.0917 -1.7862 -0.8989 +34542TIP3 OH213688 4.595 4.967 2.914 0.2737 0.7454 -0.1413 +34542TIP3 H113689 4.505 4.947 2.891 -0.1941 1.0858 1.2570 +34542TIP3 H213690 4.628 5.019 2.842 -0.8660 1.1758 -0.3696 +34543TIP3 OH213691 6.116 4.252 19.930 0.2506 -0.2042 0.5443 +34543TIP3 H113692 6.124 4.214 19.843 0.3986 0.5736 0.2034 +34543TIP3 H213693 6.022 4.268 19.940 0.2009 -0.5474 0.6443 +34544TIP3 OH213694 1.741 2.235 0.563 -0.3666 0.1513 0.1114 +34544TIP3 H113695 1.751 2.323 0.526 0.0287 -0.7097 -1.9825 +34544TIP3 H213696 1.823 2.220 0.610 -0.8717 1.2668 1.4402 +34545TIP3 OH213697 6.510 4.037 22.225 -0.5092 -0.3216 0.3058 +34545TIP3 H113698 6.565 4.096 22.277 -1.5427 1.1304 -0.1528 +34545TIP3 H213699 6.555 3.953 22.227 1.7217 0.8003 -0.1005 +34546TIP3 OH213700 2.751 2.977 3.455 -0.5954 -0.2978 0.2794 +34546TIP3 H113701 2.803 2.915 3.403 0.8938 2.0413 -1.2433 +34546TIP3 H213702 2.666 2.934 3.466 0.9789 -3.4431 1.1362 +34547TIP3 OH213703 10.211 10.663 19.743 -0.0799 -0.0439 0.2159 +34547TIP3 H113704 10.195 10.747 19.785 -2.1592 -0.3092 0.0285 +34547TIP3 H213705 10.214 10.600 19.815 -1.3727 -0.1825 0.1631 +34548TIP3 OH213706 0.268 1.652 2.498 -0.1034 -0.7614 0.3640 +34548TIP3 H113707 0.262 1.572 2.446 0.9222 0.1115 -1.2000 +34548TIP3 H213708 0.358 1.653 2.531 -0.5808 -1.0201 1.7366 +34549TIP3 OH213709 10.985 2.271 3.432 -0.2625 -0.7788 0.5160 +34549TIP3 H113710 10.904 2.232 3.464 -1.3592 1.4929 0.6482 +34549TIP3 H213711 10.957 2.344 3.377 1.6931 0.4526 1.0524 +34550TIP3 OH213712 1.484 8.214 3.254 0.1977 0.0438 -0.2316 +34550TIP3 H113713 1.552 8.148 3.245 -0.3358 -0.4276 -0.9234 +34550TIP3 H213714 1.405 8.166 3.278 0.3147 0.7006 1.5708 +34551TIP3 OH213715 8.123 1.117 0.183 -0.4065 -0.3751 -0.3802 +34551TIP3 H113716 8.108 1.140 0.091 -3.0353 -0.9615 -0.2042 +34551TIP3 H213717 8.125 1.022 0.184 -1.5873 -0.4256 0.2470 +34552TIP3 OH213718 10.485 9.043 21.396 0.0564 0.0674 -0.5774 +34552TIP3 H113719 10.565 8.996 21.420 -0.0155 -0.3409 -1.1062 +34552TIP3 H213720 10.483 9.119 21.454 1.5169 0.8040 -1.4209 +34553TIP3 OH213721 5.992 1.504 21.922 0.4014 -0.2139 0.1760 +34553TIP3 H113722 6.007 1.417 21.884 -1.3850 -0.1472 -0.7570 +34553TIP3 H213723 6.062 1.558 21.886 -1.1997 -0.1246 -3.2388 +34554TIP3 OH213724 0.890 6.628 0.931 -0.1399 -0.5603 0.1577 +34554TIP3 H113725 0.934 6.565 0.989 0.9124 -0.1445 -0.1620 +34554TIP3 H213726 0.838 6.683 0.990 -0.5409 -1.3030 0.5055 +34555TIP3 OH213727 8.878 7.643 3.410 0.1200 0.1761 0.0184 +34555TIP3 H113728 8.936 7.574 3.376 -1.7290 -1.7284 0.5055 +34555TIP3 H213729 8.802 7.642 3.352 0.1809 2.1116 -0.1634 +34556TIP3 OH213730 5.647 3.804 20.272 0.2464 -0.4316 -0.0548 +34556TIP3 H113731 5.637 3.887 20.225 -0.9758 -0.5900 -0.1108 +34556TIP3 H213732 5.625 3.824 20.363 -0.1201 -0.7013 -0.0797 +34557TIP3 OH213733 1.906 1.291 20.035 0.3343 0.2887 0.1333 +34557TIP3 H113734 1.975 1.243 20.080 1.0439 0.4386 -0.7606 +34557TIP3 H213735 1.862 1.225 19.981 0.0361 0.2681 0.4022 +34558TIP3 OH213736 3.805 10.229 21.045 -0.2737 -0.1315 0.1663 +34558TIP3 H113737 3.833 10.318 21.022 0.2793 -0.7176 -1.6119 +34558TIP3 H213738 3.887 10.185 21.068 -0.3035 -0.6478 -0.6939 +34559TIP3 OH213739 6.041 5.525 3.203 0.1115 0.1890 0.2122 +34559TIP3 H113740 5.993 5.581 3.141 -1.1634 -1.1438 -0.0563 +34559TIP3 H213741 6.118 5.577 3.226 -0.2479 1.4343 -1.1740 +34560TIP3 OH213742 3.803 2.046 21.477 0.1661 0.1543 -0.2445 +34560TIP3 H113743 3.796 1.984 21.404 0.6271 0.6765 -0.7299 +34560TIP3 H213744 3.721 2.096 21.474 -0.0980 -0.2521 -0.0024 +34561TIP3 OH213745 11.456 0.513 20.938 0.1092 0.4618 -0.0867 +34561TIP3 H113746 11.549 0.530 20.922 0.3340 -0.7856 -0.2363 +34561TIP3 H213747 11.420 0.497 20.851 0.2580 -1.2929 0.1357 +34562TIP3 OH213748 10.231 0.151 21.282 0.1707 0.3410 -0.6986 +34562TIP3 H113749 10.325 0.151 21.302 -0.0074 1.0076 0.1974 +34562TIP3 H213750 10.225 0.193 21.196 0.8392 -1.3474 -1.6159 +34563TIP3 OH213751 10.988 0.101 20.733 -0.2149 0.1791 -0.0695 +34563TIP3 H113752 11.070 0.133 20.695 0.2072 -0.4601 0.2801 +34563TIP3 H213753 10.920 0.154 20.692 0.4684 1.8193 0.7952 +34564TIP3 OH213754 3.532 8.333 1.389 0.0858 0.3993 -0.1528 +34564TIP3 H113755 3.579 8.254 1.364 -0.4917 -1.4948 3.9705 +34564TIP3 H213756 3.599 8.390 1.428 0.0705 0.8631 -0.7829 +34565TIP3 OH213757 5.825 7.165 20.898 0.9499 0.2661 0.2096 +34565TIP3 H113758 5.890 7.098 20.882 1.0723 0.5477 -0.5208 +34565TIP3 H213759 5.868 7.247 20.873 0.3205 0.4496 -0.3093 +34566TIP3 OH213760 4.015 5.575 2.731 -0.0987 -0.2740 -0.2462 +34566TIP3 H113761 4.075 5.519 2.780 -0.4708 -0.2431 0.2492 +34566TIP3 H213762 4.015 5.539 2.642 -0.8968 -1.5080 0.2407 +34567TIP3 OH213763 3.808 10.971 2.539 -0.0836 -0.0969 0.4035 +34567TIP3 H113764 3.885 10.941 2.490 -0.9178 -0.0466 -0.9814 +34567TIP3 H213765 3.736 10.963 2.477 -0.8083 2.1327 0.8841 +34568TIP3 OH213766 9.879 8.763 2.339 0.4375 0.6255 0.1478 +34568TIP3 H113767 9.838 8.681 2.311 0.4966 0.8728 -0.6885 +34568TIP3 H213768 9.951 8.735 2.396 -0.5813 0.1720 1.2275 +34569TIP3 OH213769 6.232 4.499 0.795 0.1756 0.2175 0.5139 +34569TIP3 H113770 6.277 4.429 0.841 0.8522 0.2248 -0.1123 +34569TIP3 H213771 6.180 4.543 0.862 0.0703 -0.6230 0.9876 +34570TIP3 OH213772 11.204 4.897 0.461 -0.3631 0.1335 -0.3142 +34570TIP3 H113773 11.122 4.860 0.493 0.0660 -0.4629 0.1205 +34570TIP3 H213774 11.212 4.864 0.372 -0.7859 0.5150 -0.4972 +34571TIP3 OH213775 2.159 4.697 20.081 0.1963 -0.2578 -0.2564 +34571TIP3 H113776 2.240 4.645 20.084 -0.2077 -0.8467 1.1788 +34571TIP3 H213777 2.190 4.787 20.078 0.9472 -0.4550 -4.4202 +34572TIP3 OH213778 8.666 11.108 0.458 -0.1160 -0.1512 0.6796 +34572TIP3 H113779 8.714 11.126 0.377 -0.1764 -1.3349 0.3711 +34572TIP3 H213780 8.575 11.129 0.438 -0.2579 -1.1952 0.1773 +34573TIP3 OH213781 6.179 8.445 20.161 0.1296 -0.1056 -0.8243 +34573TIP3 H113782 6.190 8.351 20.174 -1.6341 -0.4763 -1.6811 +34573TIP3 H213783 6.112 8.470 20.224 2.0156 1.0522 0.8472 +34574TIP3 OH213784 4.826 7.564 20.049 0.3430 0.4949 0.1464 +34574TIP3 H113785 4.892 7.511 20.005 -1.3782 -1.3012 -0.4113 +34574TIP3 H213786 4.792 7.622 19.981 -1.5242 -1.5001 -0.7271 +34575TIP3 OH213787 2.469 10.376 18.088 -0.5424 0.1899 -0.0007 +34575TIP3 H113788 2.457 10.453 18.033 -0.6745 -1.0356 -1.7887 +34575TIP3 H213789 2.548 10.395 18.139 0.6719 0.6685 -1.9576 +34576TIP3 OH213790 5.474 0.799 20.315 -0.2672 -0.0975 0.4446 +34576TIP3 H113791 5.443 0.734 20.252 2.0046 -1.3968 0.5631 +34576TIP3 H213792 5.460 0.758 20.400 0.8573 -0.3104 0.5374 +34577TIP3 OH213793 7.156 9.484 20.622 0.0529 0.1599 -0.6686 +34577TIP3 H113794 7.166 9.429 20.700 1.5330 0.9633 -0.2522 +34577TIP3 H213795 7.192 9.431 20.551 1.4371 0.5447 -0.2759 +34578TIP3 OH213796 1.431 9.613 20.933 -0.0341 0.4569 0.0860 +34578TIP3 H113797 1.392 9.633 20.849 0.6286 0.6212 -0.1946 +34578TIP3 H213798 1.368 9.557 20.977 0.4207 -1.2032 -1.2775 +34579TIP3 OH213799 2.709 6.726 2.442 0.1031 -0.2611 0.5233 +34579TIP3 H113800 2.795 6.684 2.437 0.2904 0.2138 -0.6137 +34579TIP3 H213801 2.727 6.814 2.477 0.5645 0.9753 -2.5491 +34580TIP3 OH213802 5.582 6.180 22.469 -0.0759 0.2759 0.1959 +34580TIP3 H113803 5.511 6.167 22.406 2.3808 -0.8003 -2.6137 +34580TIP3 H213804 5.596 6.275 22.470 1.2780 0.2251 -2.8509 +34581TIP3 OH213805 2.073 7.344 0.121 -0.1713 -0.0567 -0.1496 +34581TIP3 H113806 2.024 7.351 0.203 -0.2978 0.9660 -0.2925 +34581TIP3 H213807 2.093 7.435 0.097 0.1562 -0.3553 -1.0760 +34582TIP3 OH213808 5.486 0.124 21.146 -0.5401 0.2682 0.1633 +34582TIP3 H113809 5.472 0.094 21.236 -0.7106 -0.4530 -0.0942 +34582TIP3 H213810 5.436 0.205 21.139 0.5308 1.0307 1.0989 +34583TIP3 OH213811 5.898 0.877 18.922 0.7440 -0.6298 -0.4762 +34583TIP3 H113812 5.831 0.946 18.920 0.4547 -0.8843 -2.9274 +34583TIP3 H213813 5.981 0.924 18.927 0.4627 -0.2609 1.2046 +34584TIP3 OH213814 5.117 11.498 20.146 -0.2104 -0.7414 0.0854 +34584TIP3 H113815 5.058 11.464 20.213 0.9282 -2.5665 0.2110 +34584TIP3 H213816 5.157 11.575 20.187 -1.4125 -0.3213 0.5228 +34585TIP3 OH213817 7.038 2.875 0.346 0.0550 0.1112 -0.0120 +34585TIP3 H113818 7.015 2.926 0.424 -0.0388 -0.8898 0.6366 +34585TIP3 H213819 6.955 2.838 0.317 -0.0827 1.3006 -1.2158 +34586TIP3 OH213820 5.131 10.718 21.275 -0.1075 0.2235 0.4060 +34586TIP3 H113821 5.162 10.809 21.273 -0.2829 0.3040 -2.6844 +34586TIP3 H213822 5.200 10.671 21.322 0.9593 1.6181 0.3226 +34587TIP3 OH213823 5.992 10.091 21.992 0.1292 0.3982 0.7195 +34587TIP3 H113824 5.992 10.161 22.057 -0.8425 -0.2349 1.4371 +34587TIP3 H213825 5.902 10.088 21.960 0.2692 -0.2291 0.3664 +34588TIP3 OH213826 3.318 8.140 1.961 -0.0562 0.1719 0.4068 +34588TIP3 H113827 3.318 8.228 2.000 -1.2331 0.0799 0.6449 +34588TIP3 H213828 3.374 8.088 2.019 2.2852 1.1704 -0.7789 +34589TIP3 OH213829 11.102 11.251 20.400 -0.4330 1.3665 0.5531 +34589TIP3 H113830 11.137 11.331 20.438 -0.4612 0.1813 3.2605 +34589TIP3 H213831 11.074 11.198 20.475 0.2583 -1.5191 -1.0615 +34590TIP3 OH213832 4.894 1.967 0.292 -0.2499 -0.9971 0.1440 +34590TIP3 H113833 4.968 2.021 0.321 0.3466 -2.1490 0.8324 +34590TIP3 H213834 4.818 2.009 0.332 0.0241 0.1178 -0.4497 +34591TIP3 OH213835 11.040 6.679 2.130 0.2398 -0.0530 -0.6467 +34591TIP3 H113836 11.057 6.635 2.046 0.3698 -1.9489 0.3251 +34591TIP3 H213837 11.109 6.647 2.188 0.2388 1.3491 0.1650 +34592TIP3 OH213838 3.369 6.108 0.314 0.0398 -0.0703 -0.4778 +34592TIP3 H113839 3.333 6.032 0.360 -0.1930 -0.5126 -1.3813 +34592TIP3 H213840 3.319 6.182 0.348 -1.5934 -0.6382 -1.5370 +34593TIP3 OH213841 6.189 9.008 18.940 -0.4821 0.3425 -0.2561 +34593TIP3 H113842 6.131 8.965 18.878 -1.1428 1.1993 -0.2523 +34593TIP3 H213843 6.274 9.011 18.896 -0.2158 -1.6241 0.0485 +34594TIP3 OH213844 4.375 8.909 19.874 0.6892 -1.1386 0.0112 +34594TIP3 H113845 4.322 8.980 19.911 -1.4078 -2.5033 -0.1615 +34594TIP3 H213846 4.433 8.953 19.811 1.1237 0.6557 1.5582 +34595TIP3 OH213847 1.964 1.718 20.749 -0.0579 0.1510 0.3421 +34595TIP3 H113848 2.033 1.659 20.780 0.0991 -0.3696 -0.9201 +34595TIP3 H213849 1.985 1.803 20.788 0.0144 -0.4940 1.7722 +34596TIP3 OH213850 3.592 2.675 19.027 -0.0678 0.1210 -0.5440 +34596TIP3 H113851 3.635 2.758 19.008 -1.4709 0.5999 -1.8256 +34596TIP3 H213852 3.529 2.664 18.955 -1.0742 -1.2273 0.4955 +34597TIP3 OH213853 7.371 8.166 20.505 -0.0964 0.4689 -0.1886 +34597TIP3 H113854 7.289 8.209 20.478 -0.0045 1.5644 1.1908 +34597TIP3 H213855 7.440 8.223 20.469 0.0344 2.1931 2.5102 +34598TIP3 OH213856 3.462 10.659 20.461 0.0683 -0.3762 -0.0810 +34598TIP3 H113857 3.457 10.726 20.529 1.8165 0.4639 -0.7199 +34598TIP3 H213858 3.486 10.707 20.382 2.0660 -1.8016 -0.4038 +34599TIP3 OH213859 1.880 1.422 21.075 -0.5652 -0.4166 -0.4907 +34599TIP3 H113860 1.850 1.410 21.165 -0.8470 0.8275 -0.3936 +34599TIP3 H213861 1.816 1.481 21.036 -1.0611 -1.8227 -1.8649 +34600TIP3 OH213862 3.220 3.259 0.657 -0.2643 -0.6155 -0.3406 +34600TIP3 H113863 3.131 3.236 0.633 -0.8031 1.2106 -0.2584 +34600TIP3 H213864 3.246 3.325 0.593 1.4085 -1.8201 -0.9625 +34601TIP3 OH213865 2.339 7.968 2.026 -0.4190 0.1362 -0.5750 +34601TIP3 H113866 2.421 7.966 2.076 -1.2538 -0.2137 0.8210 +34601TIP3 H213867 2.318 8.061 2.020 -0.3144 0.1805 -0.2736 +34602TIP3 OH213868 1.802 3.756 3.469 -0.1015 0.3333 0.3992 +34602TIP3 H113869 1.799 3.842 3.512 -1.3332 0.0916 0.8649 +34602TIP3 H213870 1.766 3.697 3.535 0.8172 -0.5583 0.1099 +34603TIP3 OH213871 2.446 8.752 20.750 -0.0528 -0.0443 -0.2018 +34603TIP3 H113872 2.390 8.764 20.827 0.3839 -0.9248 0.2778 +34603TIP3 H213873 2.400 8.688 20.696 0.3124 -0.5302 0.0420 +34604TIP3 OH213874 7.747 5.201 2.262 0.2382 1.0201 0.1929 +34604TIP3 H113875 7.808 5.242 2.201 -1.3681 -1.7362 -3.6341 +34604TIP3 H213876 7.671 5.179 2.209 -2.1933 0.1672 3.7077 +34605TIP3 OH213877 10.779 7.358 20.176 0.7145 0.2570 -0.2530 +34605TIP3 H113878 10.874 7.367 20.169 0.8019 -0.9794 -0.9392 +34605TIP3 H213879 10.767 7.283 20.235 0.1724 0.1731 -0.4696 +34606TIP3 OH213880 11.256 2.818 2.951 -0.2232 0.3416 -0.5341 +34606TIP3 H113881 11.316 2.758 2.995 -0.1800 0.0575 -0.9747 +34606TIP3 H213882 11.214 2.866 3.022 1.2551 1.2713 -0.2462 +34607TIP3 OH213883 2.082 3.401 18.816 0.2502 -0.0815 0.2735 +34607TIP3 H113884 2.107 3.464 18.749 -1.2514 1.7131 1.2985 +34607TIP3 H213885 2.032 3.335 18.769 -0.9547 1.2535 -0.4089 +34608TIP3 OH213886 10.862 8.174 2.596 0.5225 0.6138 0.3737 +34608TIP3 H113887 10.944 8.163 2.549 0.1982 -0.3337 -0.0043 +34608TIP3 H213888 10.807 8.101 2.565 -0.4772 1.2718 0.5587 +34609TIP3 OH213889 0.017 1.427 0.220 0.3342 0.1282 0.1545 +34609TIP3 H113890 0.094 1.459 0.174 0.1379 -0.3279 -0.5110 +34609TIP3 H213891 0.052 1.376 0.293 0.6454 1.8496 1.2430 +34610TIP3 OH213892 3.985 4.330 19.652 0.4260 -0.1029 -0.7346 +34610TIP3 H113893 4.001 4.424 19.662 -1.5960 0.0653 2.2895 +34610TIP3 H213894 4.072 4.290 19.661 1.2284 1.4110 -1.4655 +34611TIP3 OH213895 2.390 0.420 20.241 0.2899 -1.5785 -0.4369 +34611TIP3 H113896 2.395 0.433 20.336 -1.7896 0.9631 -0.5631 +34611TIP3 H213897 2.317 0.358 20.230 0.0577 -1.3162 -0.3871 +34612TIP3 OH213898 8.931 2.841 2.440 -0.2462 0.0730 0.1578 +34612TIP3 H113899 8.868 2.908 2.413 -0.5588 -0.2724 0.0219 +34612TIP3 H213900 8.880 2.782 2.495 0.2871 0.5435 1.1725 +34613TIP3 OH213901 5.255 3.590 0.725 0.6222 0.2434 0.1263 +34613TIP3 H113902 5.258 3.624 0.815 0.1789 0.9290 -0.1131 +34613TIP3 H213903 5.248 3.495 0.736 -1.8592 0.4496 0.8796 +34614TIP3 OH213904 3.374 1.081 2.398 -0.3699 -0.2816 -0.0458 +34614TIP3 H113905 3.442 1.084 2.466 2.2903 0.8110 -2.5621 +34614TIP3 H213906 3.355 1.172 2.379 -1.3167 -0.5706 -0.5479 +34615TIP3 OH213907 0.352 7.613 22.110 0.2765 0.3258 0.5762 +34615TIP3 H113908 0.325 7.525 22.137 -1.7387 0.9147 0.6813 +34615TIP3 H213909 0.396 7.601 22.026 1.6910 -0.9503 1.4527 +34616TIP3 OH213910 7.668 10.220 0.283 0.5540 -0.3440 -0.2236 +34616TIP3 H113911 7.651 10.200 0.191 0.2303 -0.0621 -0.2257 +34616TIP3 H213912 7.668 10.316 0.287 -0.2531 -0.3577 0.2208 +34617TIP3 OH213913 4.343 8.500 20.088 0.1786 0.5327 0.3140 +34617TIP3 H113914 4.404 8.540 20.025 1.4997 0.6781 1.6358 +34617TIP3 H213915 4.334 8.565 20.158 -1.0967 0.2809 0.4182 +34618TIP3 OH213916 4.459 0.984 19.143 -0.3124 0.3986 -0.1304 +34618TIP3 H113917 4.454 1.077 19.163 -1.2227 0.1751 0.7701 +34618TIP3 H213918 4.368 0.957 19.133 -0.1319 -0.6415 0.8545 +34619TIP3 OH213919 4.640 1.128 21.669 -0.1513 0.2222 -0.3635 +34619TIP3 H113920 4.576 1.187 21.708 -0.9491 -0.6904 -0.2491 +34619TIP3 H213921 4.721 1.178 21.666 -0.7155 1.1783 0.0873 +34620TIP3 OH213922 9.730 9.570 0.578 0.6346 0.3272 -0.3890 +34620TIP3 H113923 9.811 9.525 0.554 1.3148 0.4952 1.4475 +34620TIP3 H213924 9.756 9.630 0.649 -0.6782 1.9994 -1.2426 +34621TIP3 OH213925 3.817 8.782 2.910 0.5246 0.7243 -0.1389 +34621TIP3 H113926 3.780 8.842 2.976 1.3881 1.6982 -0.5104 +34621TIP3 H213927 3.781 8.814 2.827 -2.8349 -2.1755 -0.0343 +34622TIP3 OH213928 0.692 6.905 21.628 -0.2175 -0.3486 -0.6337 +34622TIP3 H113929 0.766 6.952 21.667 -2.2241 1.5139 1.2036 +34622TIP3 H213930 0.664 6.844 21.696 -1.0610 -0.2325 -0.8696 +34623TIP3 OH213931 11.112 11.158 19.110 -0.4023 0.0957 0.0805 +34623TIP3 H113932 11.069 11.150 19.025 -1.2684 0.7723 0.4398 +34623TIP3 H213933 11.145 11.247 19.112 1.6147 -0.5995 -0.4448 +34624TIP3 OH213934 1.569 2.035 21.462 -0.3459 0.3800 -0.1166 +34624TIP3 H113935 1.630 1.976 21.506 0.4648 0.9558 -0.4364 +34624TIP3 H213936 1.593 2.122 21.493 -0.5054 0.6847 -0.8322 +34625TIP3 OH213937 2.597 0.225 1.372 0.4119 -0.1790 0.3090 +34625TIP3 H113938 2.627 0.314 1.387 0.8238 -0.0035 -1.4300 +34625TIP3 H213939 2.673 0.170 1.393 0.1907 -0.1412 1.2745 +34626TIP3 OH213940 1.559 9.834 21.024 0.0377 0.1398 0.2705 +34626TIP3 H113941 1.515 9.801 21.103 -2.9241 0.2895 -1.1777 +34626TIP3 H213942 1.522 9.782 20.952 1.5931 0.9673 -1.2050 +34627TIP3 OH213943 0.738 5.216 18.702 -0.2758 0.1200 -0.3606 +34627TIP3 H113944 0.794 5.293 18.691 -1.9488 1.2722 -1.2181 +34627TIP3 H213945 0.798 5.147 18.730 1.1707 1.9164 1.3130 +34628TIP3 OH213946 3.778 8.832 3.407 0.1376 -0.7903 -0.1642 +34628TIP3 H113947 3.789 8.782 3.488 -0.7357 0.3028 0.6711 +34628TIP3 H213948 3.867 8.857 3.382 0.4211 -1.1669 0.4509 +34629TIP3 OH213949 5.294 9.412 22.127 0.4100 0.3914 0.3621 +34629TIP3 H113950 5.276 9.331 22.079 -1.2086 0.4689 0.7592 +34629TIP3 H213951 5.380 9.399 22.165 0.6303 -0.7074 -0.4508 +34630TIP3 OH213952 1.409 10.786 1.221 -0.9155 -0.1371 0.3282 +34630TIP3 H113953 1.457 10.729 1.281 0.3256 0.4225 -0.1056 +34630TIP3 H213954 1.476 10.823 1.164 -1.8197 0.9643 -0.0561 +34631TIP3 OH213955 5.306 9.122 21.042 -0.2178 0.6623 0.8262 +34631TIP3 H113956 5.370 9.080 20.985 0.9309 2.2226 0.8913 +34631TIP3 H213957 5.320 9.082 21.128 0.2532 0.5555 0.7021 +34632TIP3 OH213958 2.066 5.612 1.469 -0.0901 -0.0950 -0.2696 +34632TIP3 H113959 2.059 5.554 1.545 2.3652 0.4307 0.4473 +34632TIP3 H213960 1.979 5.651 1.461 -0.7252 -0.9953 1.5960 +34633TIP3 OH213961 3.996 6.650 20.310 0.0290 0.4558 0.5088 +34633TIP3 H113962 3.995 6.742 20.336 -0.4137 0.7254 -0.4436 +34633TIP3 H213963 4.018 6.651 20.217 1.0016 -0.4678 0.6981 +34634TIP3 OH213964 7.404 4.866 20.016 -0.5336 1.2175 -0.1169 +34634TIP3 H113965 7.359 4.857 19.933 -0.3996 -0.3028 -0.0633 +34634TIP3 H213966 7.359 4.804 20.074 0.0166 1.5248 0.6540 +34635TIP3 OH213967 1.597 11.021 19.565 0.0888 0.1464 0.1224 +34635TIP3 H113968 1.667 11.071 19.525 -1.1837 -0.2777 -2.9179 +34635TIP3 H213969 1.626 10.930 19.561 -1.0895 -0.1902 -2.4542 +34636TIP3 OH213970 8.267 2.794 3.382 -0.2929 -0.3296 0.0469 +34636TIP3 H113971 8.221 2.772 3.463 1.0905 1.5291 1.4394 +34636TIP3 H213972 8.277 2.890 3.386 2.5039 -0.5020 -0.7887 +34637TIP3 OH213973 4.445 11.483 20.098 -0.1884 0.4163 -0.4323 +34637TIP3 H113974 4.458 11.388 20.093 -0.9153 0.3182 -0.6188 +34637TIP3 H213975 4.475 11.516 20.014 0.0715 0.3548 -0.3642 +34638TIP3 OH213976 10.200 5.994 0.489 1.1320 0.3358 0.5714 +34638TIP3 H113977 10.290 5.994 0.457 0.8552 -0.0406 -0.2233 +34638TIP3 H213978 10.158 5.921 0.443 0.5657 0.1555 1.3531 +34639TIP3 OH213979 10.556 7.733 21.319 -0.3213 0.3288 -0.0878 +34639TIP3 H113980 10.568 7.662 21.255 0.7962 0.9631 -0.6249 +34639TIP3 H213981 10.583 7.695 21.402 -0.3077 -0.0562 -0.2660 +34640TIP3 OH213982 3.144 7.546 0.973 -0.0463 -0.6018 -0.2849 +34640TIP3 H113983 3.202 7.486 1.019 -0.0761 0.1711 0.8120 +34640TIP3 H213984 3.095 7.491 0.912 0.6764 -1.5121 -0.0638 +34641TIP3 OH213985 4.832 6.173 1.194 -0.2847 0.2381 0.0332 +34641TIP3 H113986 4.886 6.139 1.265 -1.0252 0.5119 0.7468 +34641TIP3 H213987 4.748 6.127 1.203 0.0223 -0.6898 -1.4697 +34642TIP3 OH213988 7.106 7.168 1.866 0.4754 -0.6267 0.3438 +34642TIP3 H113989 7.136 7.173 1.775 -0.8126 1.6963 -0.0302 +34642TIP3 H213990 7.061 7.084 1.872 0.1324 -0.5962 -1.3142 +34643TIP3 OH213991 8.154 6.718 19.938 0.0370 -0.4156 0.2822 +34643TIP3 H113992 8.158 6.765 20.021 1.1586 1.4258 -0.7477 +34643TIP3 H213993 8.061 6.701 19.924 -0.2512 0.1450 1.4192 +34644TIP3 OH213994 4.219 9.554 22.405 0.2038 -0.4089 0.0907 +34644TIP3 H113995 4.264 9.472 22.385 1.0198 -0.4714 2.0244 +34644TIP3 H213996 4.130 9.541 22.373 0.7912 -1.3322 -1.2807 +34645TIP3 OH213997 0.623 4.002 21.439 0.1630 0.4241 -0.6776 +34645TIP3 H113998 0.669 4.050 21.507 -0.1126 0.1960 -0.3273 +34645TIP3 H213999 0.567 4.067 21.397 -1.5910 0.0706 0.9819 +34646TIP3 OH214000 7.670 5.872 20.640 0.2159 -0.1039 -0.7376 +34646TIP3 H114001 7.674 5.943 20.703 -1.7216 0.2899 -1.0022 +34646TIP3 H214002 7.699 5.911 20.557 -0.1247 0.1920 -0.7204 +34647TIP3 OH214003 2.645 6.786 21.927 -0.0558 -0.2484 -0.6217 +34647TIP3 H114004 2.710 6.802 21.858 0.7590 0.5386 0.3040 +34647TIP3 H214005 2.681 6.829 22.004 0.2041 -3.0875 0.9577 +34648TIP3 OH214006 4.061 4.275 22.405 0.4230 0.3779 -0.3619 +34648TIP3 H114007 3.971 4.288 22.435 0.6732 -0.0341 0.6002 +34648TIP3 H214008 4.053 4.259 22.311 -0.6261 -0.8079 -0.0992 +34649TIP3 OH214009 5.220 5.071 1.560 0.0832 -0.4737 0.1085 +34649TIP3 H114010 5.244 5.023 1.639 -0.9299 -0.8262 0.2258 +34649TIP3 H214011 5.170 5.008 1.508 2.0533 -0.7441 -1.5777 +34650TIP3 OH214012 4.127 7.042 20.936 0.6298 0.3017 0.4594 +34650TIP3 H114013 4.101 7.112 20.876 0.3576 -0.0278 0.1862 +34650TIP3 H214014 4.220 7.029 20.918 0.1591 -1.0812 -1.2731 +34651TIP3 OH214015 2.323 2.015 21.111 -0.2935 0.1731 -0.1699 +34651TIP3 H114016 2.340 2.108 21.124 2.2459 -0.4349 1.7189 +34651TIP3 H214017 2.403 1.981 21.070 -1.0655 -1.2372 -0.5963 +34652TIP3 OH214018 6.535 0.567 0.343 -0.3013 -0.1783 0.5021 +34652TIP3 H114019 6.618 0.549 0.299 0.7091 -0.5566 2.4544 +34652TIP3 H214020 6.474 0.588 0.272 1.0580 -1.3750 -1.0919 +34653TIP3 OH214021 7.429 1.250 22.100 -0.0108 -0.0974 -0.1043 +34653TIP3 H114022 7.390 1.186 22.041 -0.6048 0.4571 -0.3205 +34653TIP3 H214023 7.517 1.216 22.117 -0.4159 -1.1098 0.0133 +34654TIP3 OH214024 7.001 9.181 20.341 -0.1132 -0.0981 0.4014 +34654TIP3 H114025 6.972 9.269 20.315 0.1344 -0.3749 -0.8866 +34654TIP3 H214026 7.025 9.138 20.259 1.1933 -0.8678 1.1448 +34655TIP3 OH214027 9.537 8.520 2.200 0.1487 0.1198 0.1991 +34655TIP3 H114028 9.628 8.491 2.204 0.4677 1.0483 -0.2817 +34655TIP3 H214029 9.513 8.511 2.108 -0.8284 -1.8146 0.5755 +34656TIP3 OH214030 6.347 5.966 3.288 0.3678 0.6062 0.1278 +34656TIP3 H114031 6.424 6.023 3.281 0.9970 -0.1947 0.3847 +34656TIP3 H214032 6.292 5.992 3.213 1.2153 0.7116 -0.4763 +34657TIP3 OH214033 7.000 1.186 19.422 0.3522 0.2925 0.0828 +34657TIP3 H114034 6.999 1.102 19.376 -1.8139 -0.2308 0.9157 +34657TIP3 H214035 7.001 1.252 19.353 -2.1364 -0.4730 -0.7942 +34658TIP3 OH214036 8.022 11.256 20.915 -0.0420 -0.6068 0.1540 +34658TIP3 H114037 8.026 11.188 20.848 -0.5649 0.5107 -1.0453 +34658TIP3 H214038 8.034 11.338 20.867 -0.0875 0.1989 1.4802 +34659TIP3 OH214039 2.267 11.076 0.922 0.2928 -0.3605 -0.6038 +34659TIP3 H114040 2.206 11.004 0.905 -0.4126 0.3001 -0.9667 +34659TIP3 H214041 2.273 11.123 0.839 0.9300 -0.1343 -0.4357 +34660TIP3 OH214042 7.236 5.494 20.577 -0.1167 -0.1139 -0.0055 +34660TIP3 H114043 7.170 5.527 20.638 -1.5363 -1.2373 -0.8499 +34660TIP3 H214044 7.288 5.432 20.629 0.0069 0.4534 0.5615 +34661TIP3 OH214045 7.265 7.986 20.102 -0.0020 0.7880 -0.5192 +34661TIP3 H114046 7.359 8.000 20.105 -0.1773 2.2510 -0.8841 +34661TIP3 H214047 7.254 7.891 20.098 1.4649 0.6236 -1.0492 +34662TIP3 OH214048 6.063 8.206 1.013 0.3441 0.0843 -0.2995 +34662TIP3 H114049 6.026 8.277 0.962 0.8806 0.3173 -0.3750 +34662TIP3 H214050 6.145 8.184 0.968 -0.9182 -2.1922 -1.6932 +34663TIP3 OH214051 0.704 3.719 19.979 0.1807 0.2551 -0.3451 +34663TIP3 H114052 0.757 3.732 19.900 1.7107 0.0192 0.5920 +34663TIP3 H214053 0.614 3.735 19.951 0.5606 -0.7937 -2.3708 +34664TIP3 OH214054 4.071 9.852 19.066 -0.1248 -0.0591 0.5656 +34664TIP3 H114055 4.130 9.820 18.998 0.1489 2.0468 -0.2470 +34664TIP3 H214056 3.987 9.811 19.046 -0.1963 0.9426 -1.4170 +34665TIP3 OH214057 5.075 2.169 18.809 -0.1703 0.0573 -0.2847 +34665TIP3 H114058 5.125 2.228 18.752 -2.7939 2.1852 -0.5994 +34665TIP3 H214059 5.058 2.221 18.888 -0.2113 -1.3235 0.6548 +34666TIP3 OH214060 2.238 1.332 19.280 -0.1110 -0.0065 -0.6003 +34666TIP3 H114061 2.199 1.245 19.273 0.8846 -0.5516 0.3052 +34666TIP3 H214062 2.282 1.332 19.365 1.8859 0.5394 -1.5744 +34667TIP3 OH214063 2.847 7.576 18.701 0.1239 0.2374 0.3828 +34667TIP3 H114064 2.829 7.649 18.641 1.9213 0.9987 0.6885 +34667TIP3 H214065 2.761 7.549 18.733 -0.6527 1.6938 -0.3632 +34668TIP3 OH214066 0.490 6.270 20.120 -0.1872 0.4794 0.3437 +34668TIP3 H114067 0.542 6.209 20.068 -1.4887 0.7468 -1.3777 +34668TIP3 H214068 0.520 6.257 20.209 0.4884 -1.7469 -0.1367 +34669TIP3 OH214069 9.878 1.642 20.030 -0.4349 -0.0139 0.4709 +34669TIP3 H114070 9.908 1.720 20.078 2.0685 -0.5723 -0.0499 +34669TIP3 H214071 9.862 1.673 19.941 1.5749 -0.2192 -0.0070 +34670TIP3 OH214072 1.327 7.605 22.299 -0.0772 0.4390 0.2427 +34670TIP3 H114073 1.400 7.569 22.350 0.4763 0.1287 -0.7235 +34670TIP3 H214074 1.362 7.610 22.210 -1.3720 -0.0831 -0.3074 +34671TIP3 OH214075 2.333 3.844 1.642 -0.0781 0.7299 0.0077 +34671TIP3 H114076 2.373 3.920 1.599 -0.9178 0.6691 -0.9004 +34671TIP3 H214077 2.303 3.789 1.570 -0.5663 0.1180 0.6722 +34672TIP3 OH214078 3.292 11.320 20.312 -0.1277 -0.3028 -0.5541 +34672TIP3 H114079 3.344 11.324 20.232 -0.0642 -0.8626 -0.5492 +34672TIP3 H214080 3.340 11.259 20.368 -0.3447 -0.1670 -0.2198 +34673TIP3 OH214081 2.835 8.663 2.403 0.0203 0.1634 -0.3973 +34673TIP3 H114082 2.900 8.667 2.473 0.4805 -0.2513 -0.8030 +34673TIP3 H214083 2.752 8.652 2.450 0.0651 1.9153 0.1894 +34674TIP3 OH214084 6.302 3.001 2.895 -0.2304 -0.3716 1.2080 +34674TIP3 H114085 6.293 3.063 2.822 -2.6226 -0.1430 1.6329 +34674TIP3 H214086 6.363 3.044 2.955 -1.5611 1.4463 1.3342 +34675TIP3 OH214087 5.304 4.472 1.516 0.8939 0.1754 0.3699 +34675TIP3 H114088 5.224 4.422 1.495 2.1526 -0.9115 -2.2572 +34675TIP3 H214089 5.336 4.432 1.597 0.4684 -1.5472 -0.2673 +34676TIP3 OH214090 7.257 6.387 0.284 -0.4033 0.3241 0.2973 +34676TIP3 H114091 7.201 6.321 0.325 -0.3479 -0.1794 -0.4165 +34676TIP3 H214092 7.219 6.399 0.197 0.0457 0.6760 0.1481 +34677TIP3 OH214093 0.492 3.065 21.164 -0.0162 -0.6332 -0.0900 +34677TIP3 H114094 0.439 3.136 21.202 -1.0436 -2.4707 2.2415 +34677TIP3 H214095 0.547 3.108 21.099 -1.2480 2.1262 0.5190 +34678TIP3 OH214096 10.140 0.300 3.287 -0.0753 -0.0323 0.6360 +34678TIP3 H114097 10.127 0.325 3.378 0.7176 -1.5092 1.1880 +34678TIP3 H214098 10.172 0.210 3.291 -0.4801 -0.2862 -1.1298 +34679TIP3 OH214099 5.094 7.813 1.339 -0.2952 -0.1355 0.1438 +34679TIP3 H114100 5.137 7.791 1.257 -2.9537 0.5187 -1.5572 +34679TIP3 H214101 5.079 7.728 1.381 -0.7966 -0.6947 -1.1075 +34680TIP3 OH214102 3.525 0.724 2.845 -0.3580 0.1259 -0.2425 +34680TIP3 H114103 3.461 0.652 2.841 -0.5609 -0.1345 3.6985 +34680TIP3 H214104 3.609 0.682 2.826 -0.7922 -0.5571 -0.7199 +34681TIP3 OH214105 4.938 4.075 2.578 -0.1800 -0.1785 0.0776 +34681TIP3 H114106 4.925 4.014 2.651 -2.2039 0.3167 0.1723 +34681TIP3 H214107 4.906 4.159 2.612 1.9280 0.8353 -0.2840 +34682TIP3 OH214108 8.773 5.547 21.457 -0.2018 0.6148 0.1428 +34682TIP3 H114109 8.825 5.565 21.378 -0.0433 0.2085 0.1516 +34682TIP3 H214110 8.716 5.623 21.466 -1.7678 -0.2673 -1.5996 +34683TIP3 OH214111 3.565 9.909 0.691 -0.4836 1.0527 0.2843 +34683TIP3 H114112 3.551 9.849 0.764 0.6914 1.5121 0.9196 +34683TIP3 H214113 3.507 9.982 0.709 -3.2175 -0.5468 -1.3803 +34684TIP3 OH214114 7.613 11.505 18.633 -0.1783 1.0243 0.3558 +34684TIP3 H114115 7.551 11.483 18.703 0.7660 2.8197 1.8378 +34684TIP3 H214116 7.608 11.600 18.626 0.4127 0.9574 -1.4482 +34685TIP3 OH214117 9.201 6.969 22.031 0.2013 -0.0681 0.1693 +34685TIP3 H114118 9.294 6.953 22.017 0.2411 0.3399 -0.0670 +34685TIP3 H214119 9.198 7.026 22.108 0.2348 0.9115 -0.5242 +34686TIP3 OH214120 1.277 4.574 19.290 0.4415 0.4391 -0.2398 +34686TIP3 H114121 1.188 4.596 19.265 1.0838 -0.0009 -3.2944 +34686TIP3 H214122 1.317 4.659 19.312 -0.8227 0.5696 1.8574 +34687TIP3 OH214123 1.942 10.296 19.002 0.1128 -0.3063 0.4242 +34687TIP3 H114124 1.939 10.265 18.911 -0.3220 -1.8049 0.9165 +34687TIP3 H214125 1.993 10.377 18.998 2.3418 -1.6687 -0.7778 +34688TIP3 OH214126 3.737 4.020 20.935 -0.6172 0.2673 -0.1361 +34688TIP3 H114127 3.653 4.019 20.889 -0.6992 2.1764 -0.1138 +34688TIP3 H214128 3.803 4.016 20.866 -0.7322 0.5619 -0.2615 +34689TIP3 OH214129 7.706 5.298 20.128 -0.3423 -0.3203 0.1338 +34689TIP3 H114130 7.611 5.292 20.119 -0.4589 -0.5546 1.3786 +34689TIP3 H214131 7.723 5.390 20.147 -0.1271 0.1036 -1.8825 +34690TIP3 OH214132 0.836 1.538 21.860 0.2612 -0.0721 0.3413 +34690TIP3 H114133 0.917 1.541 21.808 0.0631 -3.3287 -0.3336 +34690TIP3 H214134 0.805 1.448 21.852 -3.1482 0.8883 1.1057 +34691TIP3 OH214135 8.789 4.371 21.144 0.3395 -0.4810 -0.1556 +34691TIP3 H114136 8.882 4.377 21.126 0.2449 0.7520 -0.3427 +34691TIP3 H214137 8.774 4.432 21.217 -0.1691 -1.3459 0.4763 +34692TIP3 OH214138 7.827 2.886 21.746 -0.4863 -0.2915 -0.4664 +34692TIP3 H114139 7.904 2.884 21.804 -0.1970 -3.9822 -0.7252 +34692TIP3 H214140 7.858 2.931 21.668 0.4960 0.8510 0.5387 +34693TIP3 OH214141 0.176 1.188 22.205 -0.1729 -0.3005 -0.0004 +34693TIP3 H114142 0.118 1.192 22.281 1.6529 1.3727 1.4310 +34693TIP3 H214143 0.262 1.167 22.242 0.5652 -0.5209 -1.7610 +34694TIP3 OH214144 6.947 1.720 1.698 -0.1683 0.2551 -0.5681 +34694TIP3 H114145 6.877 1.779 1.728 -0.6795 -1.2291 1.3447 +34694TIP3 H214146 7.019 1.779 1.674 -1.1066 1.7156 0.0462 +34695TIP3 OH214147 2.750 4.096 0.180 -0.1473 0.4591 0.0257 +34695TIP3 H114148 2.830 4.057 0.214 -0.7438 -0.3389 0.5503 +34695TIP3 H214149 2.706 4.131 0.257 -1.7620 -1.8286 0.2542 +34696TIP3 OH214150 4.687 7.884 21.006 0.4631 -0.2979 0.1578 +34696TIP3 H114151 4.695 7.974 21.039 2.7291 0.6484 -2.6083 +34696TIP3 H214152 4.612 7.888 20.946 1.8821 0.4344 -1.6663 +34697TIP3 OH214153 0.645 5.906 1.913 0.1206 -0.4271 0.4968 +34697TIP3 H114154 0.740 5.912 1.904 0.2025 -1.9537 -0.0230 +34697TIP3 H214155 0.611 5.979 1.862 1.0072 0.4074 1.0573 +34698TIP3 OH214156 3.741 10.563 20.701 -0.5479 0.4901 -0.5062 +34698TIP3 H114157 3.776 10.603 20.621 2.1567 0.0965 0.3685 +34698TIP3 H214158 3.779 10.475 20.702 -0.8096 0.3671 1.0526 +34699TIP3 OH214159 4.797 6.857 2.097 0.0903 0.4598 0.0394 +34699TIP3 H114160 4.822 6.792 2.032 -1.2672 1.6819 -1.8091 +34699TIP3 H214161 4.869 6.856 2.161 1.6707 -0.5350 -1.6549 +34700TIP3 OH214162 5.762 5.734 19.979 0.5749 -0.1422 0.2370 +34700TIP3 H114163 5.796 5.736 20.068 3.1879 -2.1290 -0.5671 +34700TIP3 H214164 5.823 5.787 19.928 1.7494 -2.5012 -0.9998 +34701TIP3 OH214165 0.160 4.540 0.561 0.0833 0.0009 0.1835 +34701TIP3 H114166 0.248 4.567 0.585 0.4727 -0.1088 -1.0405 +34701TIP3 H214167 0.125 4.615 0.512 -0.4765 0.0082 0.5813 +34702TIP3 OH214168 2.390 4.233 22.109 0.3161 0.3715 0.5549 +34702TIP3 H114169 2.369 4.299 22.044 -0.6145 -0.0568 0.4051 +34702TIP3 H214170 2.471 4.192 22.077 -0.4590 -0.2627 -0.6789 +34703TIP3 OH214171 2.086 3.574 1.441 -0.4584 -0.4977 -0.4701 +34703TIP3 H114172 2.095 3.498 1.499 0.9653 -1.4103 -1.7959 +34703TIP3 H214173 2.036 3.541 1.366 -2.3667 0.6959 0.2255 +34704TIP3 OH214174 9.888 4.576 1.006 0.1401 -0.3770 0.1496 +34704TIP3 H114175 9.804 4.618 0.985 0.3333 0.4194 0.9246 +34704TIP3 H214176 9.866 4.511 1.073 0.2353 0.2872 0.8332 +34705TIP3 OH214177 8.636 6.425 2.169 -0.6114 -0.3137 0.2907 +34705TIP3 H114178 8.581 6.480 2.113 -0.0847 -0.0812 -0.0027 +34705TIP3 H214179 8.724 6.437 2.136 -0.3175 -0.3585 1.0245 +34706TIP3 OH214180 6.494 3.714 2.458 -0.1922 -0.4868 -0.7030 +34706TIP3 H114181 6.402 3.722 2.431 -0.8124 2.1762 1.7166 +34706TIP3 H214182 6.539 3.784 2.411 -0.7038 2.1460 2.3287 +34707TIP3 OH214183 11.419 4.929 21.236 0.3676 -0.1110 0.7245 +34707TIP3 H114184 11.412 4.906 21.143 1.4181 -0.5164 0.7344 +34707TIP3 H214185 11.395 4.848 21.282 -2.2112 0.6578 0.8693 +34708TIP3 OH214186 5.040 4.248 0.258 -0.4285 0.2064 0.1250 +34708TIP3 H114187 5.035 4.168 0.206 0.3970 -0.1857 0.6389 +34708TIP3 H214188 5.123 4.289 0.232 -1.8855 2.1395 -1.8778 +34709TIP3 OH214189 4.862 8.237 1.823 0.4821 -0.6190 -0.1656 +34709TIP3 H114190 4.947 8.213 1.787 0.4909 -1.4957 0.4006 +34709TIP3 H214191 4.880 8.307 1.885 0.8017 -0.8755 0.0288 +34710TIP3 OH214192 8.287 1.565 19.941 0.7378 0.4704 0.0063 +34710TIP3 H114193 8.296 1.625 19.867 0.0762 -0.3523 -0.7771 +34710TIP3 H214194 8.377 1.536 19.960 0.7556 -1.0202 -1.9822 +34711TIP3 OH214195 4.095 2.138 21.904 -0.0800 0.3707 0.3984 +34711TIP3 H114196 4.152 2.139 21.980 0.3071 -1.1290 0.1519 +34711TIP3 H214197 4.007 2.155 21.938 -0.2175 -2.1342 1.4887 +34712TIP3 OH214198 2.821 10.260 19.219 0.3775 -0.5879 -0.1336 +34712TIP3 H114199 2.860 10.179 19.253 1.4263 -0.5919 -1.3101 +34712TIP3 H214200 2.837 10.325 19.287 2.5960 -0.5517 -0.6172 +34713TIP3 OH214201 6.921 1.317 0.849 0.1400 0.4861 0.3942 +34713TIP3 H114202 6.986 1.341 0.783 0.3763 1.1307 0.8488 +34713TIP3 H214203 6.849 1.378 0.836 0.6015 1.2824 1.3384 +34714TIP3 OH214204 6.213 1.249 22.066 0.6250 0.0271 0.5367 +34714TIP3 H114205 6.219 1.175 22.126 0.5942 -1.2091 -0.9237 +34714TIP3 H214206 6.120 1.270 22.062 0.7685 1.1336 2.0508 +34715TIP3 OH214207 11.340 8.132 21.145 -0.0459 0.3697 -0.5926 +34715TIP3 H114208 11.344 8.132 21.240 1.0180 2.3435 -0.5727 +34715TIP3 H214209 11.297 8.050 21.122 -2.0735 0.6954 1.6436 +34716TIP3 OH214210 5.901 10.850 0.517 -0.1066 0.5461 0.3999 +34716TIP3 H114211 5.996 10.865 0.514 -0.4799 3.3689 -1.7654 +34716TIP3 H214212 5.870 10.914 0.581 -0.6426 0.3905 0.2934 +34717TIP3 OH214213 7.115 6.255 19.847 -0.0417 0.1013 0.5442 +34717TIP3 H114214 7.037 6.225 19.892 -0.4746 0.2356 -0.1060 +34717TIP3 H214215 7.083 6.300 19.769 0.7085 -0.7421 -0.2754 +34718TIP3 OH214216 0.954 9.291 19.155 -1.0773 -0.1114 0.0104 +34718TIP3 H114217 1.031 9.310 19.102 -0.8931 -1.5896 -0.3086 +34718TIP3 H214218 0.969 9.338 19.237 0.8179 -1.3970 0.4619 +34719TIP3 OH214219 11.310 8.846 19.803 0.2700 -0.3564 0.0397 +34719TIP3 H114220 11.252 8.791 19.855 0.7327 -1.6812 -0.7841 +34719TIP3 H214221 11.358 8.785 19.747 2.7474 0.6060 0.9274 +34720TIP3 OH214222 7.987 5.519 0.070 -1.0489 -0.3518 0.3274 +34720TIP3 H114223 8.032 5.570 0.003 -0.8090 -0.8970 0.0681 +34720TIP3 H214224 7.908 5.486 0.025 -2.3290 1.5150 1.0851 +34721TIP3 OH214225 1.935 7.463 18.845 -0.5749 -0.0010 0.3660 +34721TIP3 H114226 1.885 7.522 18.902 1.2651 1.4919 0.5705 +34721TIP3 H214227 1.976 7.522 18.781 -1.0606 -1.4391 -1.3099 +34722TIP3 OH214228 5.888 2.934 20.783 0.1079 0.1582 -0.1546 +34722TIP3 H114229 5.893 3.026 20.759 -0.9296 0.0721 -0.7709 +34722TIP3 H214230 5.953 2.891 20.727 0.0702 0.4163 -0.3987 +34723TIP3 OH214231 11.353 3.444 21.551 -0.0995 -0.1856 -0.1224 +34723TIP3 H114232 11.389 3.356 21.546 2.3319 0.7873 -1.6964 +34723TIP3 H214233 11.321 3.452 21.641 -0.9300 -2.8051 -0.0993 +34724TIP3 OH214234 8.947 3.541 3.091 0.1108 0.8341 -0.2436 +34724TIP3 H114235 8.940 3.446 3.099 0.4126 0.8270 -0.0490 +34724TIP3 H214236 8.868 3.575 3.134 0.2266 0.6878 0.0880 +34725TIP3 OH214237 5.646 5.655 1.785 -0.5990 0.3546 0.0371 +34725TIP3 H114238 5.580 5.712 1.824 1.1810 2.1488 0.6596 +34725TIP3 H214239 5.630 5.660 1.691 -1.7652 0.1877 0.2127 +34726TIP3 OH214240 8.594 1.704 22.047 -0.4197 -0.4176 -0.1672 +34726TIP3 H114241 8.567 1.787 22.008 1.6730 -0.2386 -1.4273 +34726TIP3 H214242 8.606 1.724 22.139 -2.2211 0.0381 0.0028 +34727TIP3 OH214243 8.143 3.976 20.040 -0.2727 0.3902 -0.6954 +34727TIP3 H114244 8.153 4.037 19.967 -0.9895 1.5457 0.1624 +34727TIP3 H214245 8.220 3.991 20.095 0.2996 -0.5245 -1.2136 +34728TIP3 OH214246 11.392 5.379 22.369 0.2072 -0.3492 -0.3594 +34728TIP3 H114247 11.398 5.475 22.372 0.9731 -0.3681 -0.8595 +34728TIP3 H214248 11.317 5.362 22.312 -1.5361 -0.0719 1.7191 +34729TIP3 OH214249 8.819 2.871 21.046 -0.0279 -0.9962 0.1294 +34729TIP3 H114250 8.747 2.818 21.081 0.2925 -0.2492 2.0451 +34729TIP3 H214251 8.798 2.882 20.953 -2.1733 -1.1568 0.5420 +34730TIP3 OH214252 9.403 1.989 3.499 0.5404 0.1139 0.0075 +34730TIP3 H114253 9.324 1.938 3.516 -0.1545 1.3292 0.5321 +34730TIP3 H214254 9.461 1.970 3.573 0.5078 -0.3391 -0.0838 +34731TIP3 OH214255 7.582 9.410 20.671 -0.0716 0.1569 0.6588 +34731TIP3 H114256 7.627 9.429 20.753 0.8710 -2.0438 0.7338 +34731TIP3 H214257 7.595 9.316 20.658 -2.7257 -0.1367 -0.5167 +34732TIP3 OH214258 10.792 0.284 22.313 -0.3900 -0.0214 -0.2913 +34732TIP3 H114259 10.699 0.303 22.328 -0.2434 0.9726 -0.5961 +34732TIP3 H214260 10.792 0.221 22.241 -0.8258 0.0814 -0.3874 +34733TIP3 OH214261 3.994 2.984 1.062 0.1444 -0.1066 -0.0316 +34733TIP3 H114262 4.029 3.062 1.020 1.8292 -0.9302 -0.2467 +34733TIP3 H214263 4.032 2.985 1.150 1.7435 -1.6528 -0.6709 +34734TIP3 OH214264 8.517 3.750 21.946 -0.1376 -0.3924 -0.3878 +34734TIP3 H114265 8.435 3.787 21.914 0.9717 1.0754 -1.7306 +34734TIP3 H214266 8.534 3.798 22.027 0.2308 0.5797 -1.0174 +34735TIP3 OH214267 0.341 9.818 20.465 -0.5632 0.0780 -0.1548 +34735TIP3 H114268 0.250 9.842 20.447 -0.4392 1.4715 0.8424 +34735TIP3 H214269 0.379 9.898 20.503 1.3360 -0.1809 -1.4105 +34736TIP3 OH214270 9.160 10.605 2.881 -0.0831 -0.4767 0.6199 +34736TIP3 H114271 9.119 10.640 2.802 -1.3307 -1.1872 0.9276 +34736TIP3 H214272 9.254 10.618 2.867 -0.4085 1.7418 0.1620 +34737TIP3 OH214273 3.217 5.310 1.224 0.6267 -0.1084 -0.0125 +34737TIP3 H114274 3.255 5.397 1.208 0.0009 0.2179 0.2542 +34737TIP3 H214275 3.130 5.315 1.185 -0.8179 0.5756 3.0768 +34738TIP3 OH214276 10.814 9.397 0.386 -0.6026 0.5176 0.1167 +34738TIP3 H114277 10.727 9.429 0.409 -0.2424 0.4345 1.6742 +34738TIP3 H214278 10.850 9.465 0.329 -1.7746 0.4104 -0.8025 +34739TIP3 OH214279 4.614 0.459 21.176 -0.6872 0.2630 0.3015 +34739TIP3 H114280 4.701 0.439 21.211 -0.4949 0.7823 0.1299 +34739TIP3 H214281 4.560 0.386 21.204 -0.1089 -0.2537 0.0954 +34740TIP3 OH214282 0.669 7.835 18.888 0.0361 -0.1459 0.1089 +34740TIP3 H114283 0.677 7.826 18.983 -0.5920 1.8099 0.3951 +34740TIP3 H214284 0.759 7.847 18.857 0.0404 3.1428 1.0112 +34741TIP3 OH214285 9.222 3.237 0.906 -0.6304 -0.2924 0.2919 +34741TIP3 H114286 9.162 3.166 0.883 -1.1463 0.5660 -1.1553 +34741TIP3 H214287 9.309 3.200 0.893 -0.9003 -0.4956 -1.0600 +34742TIP3 OH214288 5.829 10.003 20.351 -0.1107 0.4934 0.6096 +34742TIP3 H114289 5.776 9.976 20.425 -0.5572 -1.9546 -0.5113 +34742TIP3 H214290 5.834 10.099 20.359 -3.1921 0.6836 1.7337 +34743TIP3 OH214291 10.289 10.601 20.907 -0.4351 -0.0841 0.0118 +34743TIP3 H114292 10.198 10.624 20.891 -0.2067 -0.1072 -1.5010 +34743TIP3 H214293 10.292 10.576 20.999 -1.3740 2.6941 0.9157 +34744TIP3 OH214294 4.240 2.287 20.034 1.0062 -0.5702 0.5382 +34744TIP3 H114295 4.165 2.237 20.067 -0.5490 0.8766 -0.6020 +34744TIP3 H214296 4.233 2.372 20.078 0.7127 0.2970 -1.0931 +34745TIP3 OH214297 9.234 6.101 1.443 -0.4015 0.0275 -0.1073 +34745TIP3 H114298 9.299 6.031 1.449 -1.5730 -1.3104 -1.8376 +34745TIP3 H214299 9.150 6.056 1.452 -1.1767 1.7555 2.5169 +34746TIP3 OH214300 4.208 2.671 0.123 -0.1918 -0.2527 -0.1205 +34746TIP3 H114301 4.166 2.652 0.207 -0.4989 -1.5587 -0.5510 +34746TIP3 H214302 4.232 2.586 0.087 0.3742 0.3097 -1.1460 +34747TIP3 OH214303 6.783 2.170 1.615 -0.2624 0.5342 -0.5406 +34747TIP3 H114304 6.864 2.202 1.575 -0.1731 1.4897 0.3741 +34747TIP3 H214305 6.740 2.120 1.545 0.7736 0.6018 -1.2465 +34748TIP3 OH214306 0.867 0.273 3.382 0.2624 -0.4449 0.1875 +34748TIP3 H114307 0.784 0.271 3.334 1.2463 -2.3950 -1.5951 +34748TIP3 H214308 0.909 0.354 3.354 0.1130 -0.7746 -1.0259 +34749TIP3 OH214309 5.160 10.152 21.458 -0.5982 0.1466 -0.1581 +34749TIP3 H114310 5.072 10.152 21.420 -0.0330 0.6855 -1.5285 +34749TIP3 H214311 5.177 10.243 21.479 -0.7937 -0.1095 1.1906 +34750TIP3 OH214312 6.310 10.732 3.643 0.6397 0.6360 -0.4018 +34750TIP3 H114313 6.325 10.790 3.718 -0.9489 1.3842 -0.6050 +34750TIP3 H214314 6.375 10.663 3.653 1.7281 1.7448 0.5879 +34751TIP3 OH214315 8.256 1.661 19.672 0.0947 -0.5646 0.7649 +34751TIP3 H114316 8.255 1.680 19.578 -0.4436 0.2770 0.9299 +34751TIP3 H214317 8.170 1.689 19.703 0.7762 0.5679 1.7663 +34752TIP3 OH214318 4.066 6.291 3.427 0.0809 0.0295 -0.1033 +34752TIP3 H114319 4.037 6.202 3.446 0.9324 -0.0545 0.9150 +34752TIP3 H214320 3.985 6.343 3.426 -0.3631 -0.6491 -0.0987 +34753TIP3 OH214321 7.757 0.301 19.891 -0.1162 -0.1806 -0.6526 +34753TIP3 H114322 7.848 0.287 19.917 -0.4514 -0.3798 0.4746 +34753TIP3 H214323 7.737 0.389 19.923 -0.3988 -0.2436 -0.6539 +34754TIP3 OH214324 3.682 7.595 3.463 -0.4539 -0.0337 -0.0963 +34754TIP3 H114325 3.606 7.653 3.467 0.1130 0.7764 -0.6600 +34754TIP3 H214326 3.681 7.560 3.374 -1.6979 -2.1950 0.6957 +34755TIP3 OH214327 8.709 8.836 3.252 0.1460 -0.1838 0.3589 +34755TIP3 H114328 8.716 8.747 3.217 -0.2913 0.6758 -2.1073 +34755TIP3 H214329 8.616 8.847 3.271 0.1705 -0.1985 0.4840 +34756TIP3 OH214330 8.643 7.183 21.750 0.1152 -0.2157 0.1853 +34756TIP3 H114331 8.728 7.225 21.742 1.1333 -2.1645 0.0826 +34756TIP3 H214332 8.639 7.154 21.842 0.0850 -1.1175 -0.0870 +34757TIP3 OH214333 3.581 9.318 0.007 0.0704 -0.7118 0.4240 +34757TIP3 H114334 3.521 9.301 0.081 0.9162 -0.8985 1.0785 +34757TIP3 H214335 3.592 9.413 0.007 -1.5533 -0.4760 -0.7795 +34758TIP3 OH214336 0.364 3.189 0.046 0.2885 0.1048 -0.2081 +34758TIP3 H114337 0.272 3.185 0.073 -0.0077 0.8228 -1.0426 +34758TIP3 H214338 0.400 3.262 0.097 0.1501 0.4046 -0.5291 +34759TIP3 OH214339 0.889 10.788 19.262 0.5206 0.2758 0.3288 +34759TIP3 H114340 0.880 10.712 19.205 -0.6968 0.2945 0.4578 +34759TIP3 H214341 0.841 10.858 19.217 -0.4561 0.2944 1.3369 +34760TIP3 OH214342 2.667 10.607 19.051 -0.1078 0.3497 -0.2340 +34760TIP3 H114343 2.737 10.665 19.078 0.0729 -0.2289 0.5690 +34760TIP3 H214344 2.625 10.652 18.978 -1.3539 2.5150 1.6902 +34761TIP3 OH214345 4.081 3.542 20.676 -0.3927 -0.1256 0.5949 +34761TIP3 H114346 4.140 3.582 20.612 -2.0435 0.5586 -0.5877 +34761TIP3 H214347 4.015 3.497 20.622 -0.0558 -2.2801 1.8803 +34762TIP3 OH214348 5.323 0.574 1.438 0.2203 -0.1357 0.7359 +34762TIP3 H114349 5.351 0.510 1.372 -1.5235 0.5527 -0.7512 +34762TIP3 H214350 5.278 0.521 1.504 -0.8614 -0.5255 -0.2796 +34763TIP3 OH214351 6.052 8.762 1.376 0.3042 -0.0800 0.2980 +34763TIP3 H114352 6.072 8.747 1.284 0.9415 -1.5273 0.6475 +34763TIP3 H214353 6.058 8.857 1.387 1.1844 0.0226 -0.9285 +34764TIP3 OH214354 8.862 2.870 1.079 -0.0859 0.1908 -0.1138 +34764TIP3 H114355 8.838 2.824 1.159 -0.9165 1.1108 0.1778 +34764TIP3 H214356 8.890 2.957 1.108 -0.7631 0.6594 -0.8497 +34765TIP3 OH214357 4.653 4.800 22.240 0.4275 0.0415 -0.8713 +34765TIP3 H114358 4.614 4.725 22.284 -1.1890 0.6578 -1.1677 +34765TIP3 H214359 4.747 4.791 22.254 0.0272 0.5126 3.2799 +34766TIP3 OH214360 0.527 7.077 3.244 -0.0188 -0.3499 -0.0278 +34766TIP3 H114361 0.585 7.081 3.168 -3.0159 0.5217 -2.4760 +34766TIP3 H214362 0.520 7.167 3.274 0.5236 -0.5755 0.7972 +34767TIP3 OH214363 5.381 10.190 0.569 -0.3863 0.0739 0.1894 +34767TIP3 H114364 5.415 10.261 0.623 1.0635 0.3094 -0.9973 +34767TIP3 H214365 5.357 10.232 0.487 -0.1868 -0.6893 -0.2674 +34768TIP3 OH214366 6.103 -0.024 18.535 0.3457 -0.4971 -0.1416 +34768TIP3 H114367 6.108 0.068 18.560 0.2798 -0.3956 -0.5032 +34768TIP3 H214368 6.009 -0.042 18.527 0.3374 -0.7218 0.3835 +34769TIP3 OH214369 7.418 7.935 22.383 0.4759 0.2334 -0.6991 +34769TIP3 H114370 7.344 7.878 22.404 1.6099 -0.4626 1.8524 +34769TIP3 H214371 7.392 7.981 22.303 -2.7733 0.2029 0.2275 +34770TIP3 OH214372 9.568 9.901 1.469 0.7823 0.3896 0.0466 +34770TIP3 H114373 9.489 9.856 1.496 0.5539 0.1400 -0.9816 +34770TIP3 H214374 9.560 9.909 1.374 2.3372 -0.3182 -0.1830 +34771TIP3 OH214375 4.653 11.190 22.018 -0.3001 -0.1079 0.2478 +34771TIP3 H114376 4.614 11.200 21.931 1.6965 1.9169 -0.4915 +34771TIP3 H214377 4.720 11.258 22.023 1.3681 -1.7454 2.4297 +34772TIP3 OH214378 8.607 10.718 1.942 0.5902 0.2689 -0.1189 +34772TIP3 H114379 8.629 10.771 2.019 0.1605 -0.9911 0.8964 +34772TIP3 H214380 8.511 10.723 1.937 0.5953 0.0924 -0.3940 +34773TIP3 OH214381 1.195 9.336 2.191 0.2918 0.0358 0.1241 +34773TIP3 H114382 1.188 9.358 2.284 0.0104 1.7462 -0.2658 +34773TIP3 H214383 1.289 9.334 2.174 0.3329 0.7210 0.2399 +34774TIP3 OH214384 6.593 6.800 2.394 0.0043 -0.4328 0.0932 +34774TIP3 H114385 6.570 6.891 2.376 -0.6006 -0.7181 -0.6097 +34774TIP3 H214386 6.659 6.778 2.329 -0.6476 -0.8230 -0.4478 +34775TIP3 OH214387 6.361 5.445 20.773 -0.0744 -0.3392 0.7696 +34775TIP3 H114388 6.349 5.520 20.716 -0.8946 -1.3594 -0.4583 +34775TIP3 H214389 6.387 5.482 20.857 -1.6786 1.3854 0.5573 +34776TIP3 OH214390 1.815 8.211 1.055 -0.4129 0.0954 -0.0824 +34776TIP3 H114391 1.794 8.260 0.975 1.3495 -1.1371 -1.3786 +34776TIP3 H214392 1.859 8.132 1.024 2.5510 0.6850 2.1374 +34777TIP3 OH214393 4.473 8.755 2.034 0.5505 0.4523 0.5695 +34777TIP3 H114394 4.423 8.704 2.098 -0.2211 0.3686 -0.0779 +34777TIP3 H214395 4.428 8.740 1.951 0.0614 2.4521 0.4098 +34778TIP3 OH214396 3.366 11.400 1.493 -0.1787 -0.2627 0.0542 +34778TIP3 H114397 3.405 11.432 1.412 0.1622 1.0195 0.6943 +34778TIP3 H214398 3.366 11.305 1.484 2.0820 -0.2617 -0.4274 +34779TIP3 OH214399 10.150 0.402 22.097 -0.0023 -0.1577 0.1045 +34779TIP3 H114400 10.105 0.336 22.149 -1.9716 0.4515 -0.7118 +34779TIP3 H214401 10.229 0.359 22.065 -0.6309 -1.7019 0.5658 +34780TIP3 OH214402 4.244 7.343 0.741 -0.1021 0.7067 -0.5347 +34780TIP3 H114403 4.325 7.302 0.771 -0.9003 -2.5589 -2.2731 +34780TIP3 H214404 4.272 7.423 0.697 2.0233 0.4280 0.2067 +34781TIP3 OH214405 11.053 3.407 3.015 0.3954 0.0353 -0.1149 +34781TIP3 H114406 10.966 3.441 3.036 0.7015 0.0246 1.2183 +34781TIP3 H214407 11.037 3.317 2.988 0.0376 -0.1457 0.6701 +34782TIP3 OH214408 6.558 3.610 21.793 0.1476 -0.3087 0.5441 +34782TIP3 H114409 6.515 3.542 21.742 1.6408 -0.3062 -0.8170 +34782TIP3 H214410 6.522 3.602 21.881 -1.6062 -1.1344 -0.2148 +34783TIP3 OH214411 7.661 2.991 21.447 0.2127 -0.8604 -0.0272 +34783TIP3 H114412 7.753 2.995 21.476 1.2978 -0.6508 -3.1245 +34783TIP3 H214413 7.659 2.918 21.385 -1.0477 0.6808 -1.9165 +34784TIP3 OH214414 6.227 1.314 2.769 0.2560 -0.0376 -0.1021 +34784TIP3 H114415 6.253 1.405 2.777 2.1501 -0.6097 0.7281 +34784TIP3 H214416 6.163 1.300 2.839 -3.2414 1.5889 -2.6524 +34785TIP3 OH214417 6.139 2.293 18.849 0.2621 0.3696 0.1636 +34785TIP3 H114418 6.068 2.330 18.901 0.1296 -0.9087 0.9326 +34785TIP3 H214419 6.097 2.230 18.791 0.8163 -0.8022 1.0124 +34786TIP3 OH214420 3.896 10.559 3.156 0.1959 -0.4925 -0.2724 +34786TIP3 H114421 3.814 10.545 3.108 -0.6317 0.8055 0.6784 +34786TIP3 H214422 3.883 10.513 3.238 -0.0422 0.5948 0.3192 +34787TIP3 OH214423 10.869 11.089 19.504 0.6064 0.1464 -0.0951 +34787TIP3 H114424 10.868 11.125 19.415 2.6807 1.1856 0.2416 +34787TIP3 H214425 10.814 11.011 19.499 0.1077 0.5731 -2.1073 +34788TIP3 OH214426 8.574 11.538 0.476 0.2346 0.0875 -0.3827 +34788TIP3 H114427 8.550 11.629 0.464 0.2555 0.4725 2.0048 +34788TIP3 H214428 8.655 11.528 0.426 0.2490 1.3828 -0.6456 +34789TIP3 OH214429 2.520 0.424 18.697 -0.2292 0.0143 0.1193 +34789TIP3 H114430 2.590 0.444 18.634 1.7884 -1.0370 1.8760 +34789TIP3 H214431 2.487 0.509 18.724 0.3096 0.5432 -0.8242 +34790TIP3 OH214432 7.572 3.676 1.516 0.3499 -0.3097 0.1619 +34790TIP3 H114433 7.624 3.683 1.436 2.1254 -0.5472 1.2408 +34790TIP3 H214434 7.616 3.609 1.568 -0.8330 -0.2581 1.3066 +34791TIP3 OH214435 2.015 4.930 1.967 -0.2228 0.4127 -0.6125 +34791TIP3 H114436 2.106 4.903 1.979 0.3666 2.7011 0.6156 +34791TIP3 H214437 2.003 4.930 1.872 0.9168 -0.2977 -0.7754 +34792TIP3 OH214438 9.185 3.711 19.170 0.0441 -0.2119 0.2451 +34792TIP3 H114439 9.124 3.639 19.153 0.4911 -0.5461 0.0310 +34792TIP3 H214440 9.202 3.749 19.084 2.8073 -2.3072 -0.2785 +34793TIP3 OH214441 5.077 4.997 21.033 -0.2410 0.6728 0.8431 +34793TIP3 H114442 5.130 5.006 21.112 0.5690 0.8545 0.2952 +34793TIP3 H214443 5.131 4.944 20.974 -1.3787 -0.5716 0.8813 +34794TIP3 OH214444 10.820 7.234 22.053 -0.0289 -0.5174 0.4771 +34794TIP3 H114445 10.837 7.217 21.960 -1.2102 -1.2799 0.3720 +34794TIP3 H214446 10.864 7.317 22.071 -1.1091 0.4816 -1.1850 +34795TIP3 OH214447 10.824 8.474 0.080 -0.5061 0.4845 0.6473 +34795TIP3 H114448 10.867 8.552 0.045 -0.5447 0.0296 -0.4688 +34795TIP3 H214449 10.859 8.463 0.168 1.0612 0.5808 0.0586 +34796TIP3 OH214450 1.886 8.271 2.215 -0.0965 0.1925 -0.7039 +34796TIP3 H114451 1.839 8.238 2.138 -0.6593 -1.9586 0.4673 +34796TIP3 H214452 1.888 8.197 2.275 1.0207 1.5638 1.0572 +34797TIP3 OH214453 7.296 9.822 20.485 0.4328 0.4174 0.4874 +34797TIP3 H114454 7.265 9.887 20.548 0.7461 -0.5160 1.6388 +34797TIP3 H214455 7.353 9.764 20.536 0.5636 -0.4687 -0.6223 +34798TIP3 OH214456 7.179 10.883 19.827 0.3918 -0.1774 -0.6975 +34798TIP3 H114457 7.184 10.876 19.732 0.4227 -0.3379 -0.6844 +34798TIP3 H214458 7.269 10.868 19.857 0.5825 0.8473 -0.7040 +34799TIP3 OH214459 2.123 9.784 21.129 -0.1555 -0.7963 -0.5872 +34799TIP3 H114460 2.033 9.753 21.139 -0.2216 -0.2691 0.6095 +34799TIP3 H214461 2.115 9.862 21.073 -0.6192 -0.0275 0.5093 +34800TIP3 OH214462 7.295 1.661 2.332 -0.2240 -0.2510 -0.2393 +34800TIP3 H114463 7.340 1.612 2.263 -0.0854 -0.3601 -0.0748 +34800TIP3 H214464 7.218 1.609 2.352 0.2098 -0.6950 0.3192 +34801TIP3 OH214465 3.617 7.376 20.819 0.1693 0.5006 -0.5314 +34801TIP3 H114466 3.557 7.379 20.894 -1.3011 1.5940 -1.6925 +34801TIP3 H214467 3.673 7.453 20.831 1.9961 -0.9677 0.9953 +34802TIP3 OH214468 6.427 8.515 19.236 -0.1842 0.1500 0.6666 +34802TIP3 H114469 6.431 8.480 19.147 0.0338 1.4640 0.1311 +34802TIP3 H214470 6.383 8.447 19.287 1.2599 -1.4071 -0.0519 +34803TIP3 OH214471 6.039 6.026 1.757 -0.5225 0.2135 0.1081 +34803TIP3 H114472 5.997 5.940 1.770 -2.1022 1.0719 1.1666 +34803TIP3 H214473 5.965 6.086 1.747 0.5768 1.3362 -1.6039 +34804TIP3 OH214474 0.725 10.007 21.021 -0.1983 -0.5740 0.3761 +34804TIP3 H114475 0.642 9.967 21.047 -0.1406 -1.8446 -1.2059 +34804TIP3 H214476 0.791 9.943 21.046 0.1719 -0.1977 0.3679 +34805TIP3 OH214477 5.324 10.359 21.802 -0.0354 -0.7136 0.0549 +34805TIP3 H114478 5.336 10.378 21.895 0.5928 2.2006 -0.5251 +34805TIP3 H214479 5.274 10.434 21.768 -0.6524 -1.9214 -1.8979 +34806TIP3 OH214480 2.828 0.352 21.020 -0.6098 0.2716 0.6358 +34806TIP3 H114481 2.816 0.257 21.013 -1.0848 0.3415 0.4653 +34806TIP3 H214482 2.814 0.371 21.113 -3.8533 0.5945 0.1982 +34807TIP3 OH214483 3.049 4.466 1.177 0.3632 0.2777 -0.2825 +34807TIP3 H114484 3.070 4.396 1.115 0.2896 -2.1174 2.2101 +34807TIP3 H214485 3.130 4.515 1.187 0.3688 0.7663 -2.1993 +34808TIP3 OH214486 10.690 0.794 0.225 0.5870 -0.2372 -0.0383 +34808TIP3 H114487 10.706 0.775 0.133 0.7307 -0.7928 0.1015 +34808TIP3 H214488 10.735 0.724 0.273 0.4509 0.0049 0.4524 +34809TIP3 OH214489 9.807 2.615 2.941 0.2329 0.2891 -0.5202 +34809TIP3 H114490 9.752 2.548 2.901 0.7674 0.7457 -2.0897 +34809TIP3 H214491 9.829 2.579 3.027 -0.6403 -0.9088 -0.7630 +34810TIP3 OH214492 7.867 2.499 1.142 -0.1924 0.0899 -0.4727 +34810TIP3 H114493 7.894 2.589 1.123 0.4390 -0.3394 -1.7581 +34810TIP3 H214494 7.900 2.483 1.231 0.9213 0.6794 -0.7525 +34811TIP3 OH214495 0.274 10.832 2.937 -0.5081 -0.0045 0.2233 +34811TIP3 H114496 0.315 10.874 3.013 1.7636 -3.2307 0.9833 +34811TIP3 H214497 0.212 10.769 2.975 2.0644 -3.0690 -0.3131 +34812TIP3 OH214498 11.508 11.306 22.160 0.1339 -0.3652 0.6089 +34812TIP3 H114499 11.472 11.350 22.238 0.9843 -0.0858 0.8593 +34812TIP3 H214500 11.463 11.346 22.087 0.6924 0.7618 0.8543 +34813TIP3 OH214501 1.222 9.316 3.192 -0.0150 -0.5278 0.0007 +34813TIP3 H114502 1.147 9.307 3.133 0.2841 1.2130 -0.7138 +34813TIP3 H214503 1.183 9.320 3.279 -0.6244 -1.1588 -0.2308 +34814TIP3 OH214504 1.376 0.735 18.472 -0.1804 -0.0477 -0.3242 +34814TIP3 H114505 1.319 0.670 18.431 1.1973 -1.2205 -0.4576 +34814TIP3 H214506 1.403 0.792 18.401 1.9272 -1.8703 -1.0833 +34815TIP3 OH214507 6.322 8.829 4.113 -0.2468 -0.2897 0.0076 +34815TIP3 H114508 6.291 8.776 4.186 -2.2833 0.9674 0.1307 +34815TIP3 H214509 6.260 8.812 4.042 -0.5381 1.3601 -0.1676 +34816TIP3 OH214510 5.074 4.060 19.864 -0.2679 -0.7034 -0.5901 +34816TIP3 H114511 5.001 4.122 19.868 0.1979 -0.0538 -1.6910 +34816TIP3 H214512 5.036 3.975 19.886 -1.4699 -0.4733 -1.6924 +34817TIP3 OH214513 6.556 5.215 20.661 0.5020 0.0874 -0.4150 +34817TIP3 H114514 6.540 5.299 20.704 -1.1509 -1.6240 2.5813 +34817TIP3 H214515 6.650 5.199 20.675 0.8369 1.3705 -1.0197 +34818TIP3 OH214516 10.749 4.280 0.995 0.1458 -0.1457 0.3548 +34818TIP3 H114517 10.826 4.255 1.046 1.4356 0.2719 -1.3240 +34818TIP3 H214518 10.704 4.344 1.051 1.1107 -0.2443 1.2784 +34819TIP3 OH214519 5.598 6.149 3.209 -0.1714 0.0885 -0.1861 +34819TIP3 H114520 5.605 6.160 3.304 -0.7888 0.2704 -0.1615 +34819TIP3 H214521 5.666 6.084 3.188 -0.7914 -0.8219 0.5343 +34820TIP3 OH214522 5.939 7.580 22.111 -0.3745 0.1722 -0.0370 +34820TIP3 H114523 5.889 7.661 22.119 0.1661 0.6033 -0.8289 +34820TIP3 H214524 5.891 7.516 22.163 -1.0971 0.8696 0.1662 +34821TIP3 OH214525 9.657 11.367 0.330 0.0386 0.0167 -0.2570 +34821TIP3 H114526 9.715 11.444 0.327 -0.2709 0.4572 2.3641 +34821TIP3 H214527 9.574 11.399 0.295 -0.0309 0.8663 0.6277 +34822TIP3 OH214528 4.692 9.176 19.329 0.1151 0.4698 -0.6926 +34822TIP3 H114529 4.674 9.195 19.421 0.8990 -0.3937 -0.3420 +34822TIP3 H214530 4.756 9.242 19.302 -0.2490 0.8333 -0.6776 +34823TIP3 OH214531 8.096 4.534 3.762 -0.0301 -0.2902 0.0408 +34823TIP3 H114532 8.192 4.527 3.764 0.0526 0.2113 -0.9718 +34823TIP3 H214533 8.080 4.615 3.712 -0.9715 0.4906 1.5482 +34824TIP3 OH214534 1.349 6.215 3.163 0.3530 -0.2499 -0.0008 +34824TIP3 H114535 1.422 6.155 3.145 2.4111 2.0958 -0.0978 +34824TIP3 H214536 1.364 6.245 3.253 -1.5774 -1.0594 0.6259 +34825TIP3 OH214537 9.209 10.406 2.615 0.3568 -0.0439 0.1896 +34825TIP3 H114538 9.117 10.432 2.620 -0.0185 -0.9987 -1.1518 +34825TIP3 H214539 9.217 10.334 2.678 0.0561 -0.2843 -0.0413 +34826TIP3 OH214540 6.058 6.481 0.786 -0.2401 0.2426 0.0952 +34826TIP3 H114541 6.131 6.432 0.823 0.2581 0.3940 -0.6566 +34826TIP3 H214542 5.986 6.470 0.848 0.3347 -0.1606 0.6873 +34827TIP3 OH214543 5.835 7.693 18.856 0.1161 -0.0980 -0.7371 +34827TIP3 H114544 5.928 7.708 18.839 0.3274 0.1543 0.5983 +34827TIP3 H214545 5.809 7.763 18.915 -0.3088 -1.5281 0.8715 +34828TIP3 OH214546 11.078 10.643 1.433 0.4454 -0.4429 -0.7768 +34828TIP3 H114547 11.034 10.561 1.456 1.9967 -1.0373 0.2056 +34828TIP3 H214548 11.026 10.711 1.476 -0.4526 -0.9641 -1.0174 +34829TIP3 OH214549 1.953 3.781 0.734 0.4511 -0.1760 -0.1275 +34829TIP3 H114550 1.999 3.839 0.795 -0.0433 2.2964 -1.9458 +34829TIP3 H214551 1.860 3.793 0.755 0.3149 0.1924 -0.9000 +34830TIP3 OH214552 1.587 8.149 0.557 -0.0146 -0.5059 0.1574 +34830TIP3 H114553 1.521 8.209 0.590 0.0919 -0.1788 -0.2167 +34830TIP3 H214554 1.653 8.205 0.516 0.4741 -0.8274 0.4779 +34831TIP3 OH214555 2.050 9.625 2.669 -0.5299 -0.1748 -0.4993 +34831TIP3 H114556 2.124 9.674 2.633 0.1579 -1.9250 -1.6268 +34831TIP3 H214557 2.088 9.574 2.741 -0.8582 -0.3200 -0.4274 +34832TIP3 OH214558 9.968 10.987 0.771 -0.0595 0.6040 0.1750 +34832TIP3 H114559 10.055 11.028 0.769 0.5103 -0.5549 0.6505 +34832TIP3 H214560 9.936 11.004 0.859 -1.0571 2.4617 -0.4820 +34833TIP3 OH214561 9.371 8.176 0.092 0.1237 0.0430 0.4692 +34833TIP3 H114562 9.286 8.214 0.115 -0.8093 -1.8861 0.3667 +34833TIP3 H214563 9.352 8.111 0.025 1.8511 0.3260 -0.3693 +34834TIP3 OH214564 5.431 8.460 21.694 -0.2074 0.6298 -0.3411 +34834TIP3 H114565 5.513 8.480 21.648 -1.1844 2.9500 -1.2651 +34834TIP3 H214566 5.452 8.470 21.787 1.0721 -1.1404 -0.3930 +34835TIP3 OH214567 0.069 5.544 22.311 -0.0538 0.0937 0.5802 +34835TIP3 H114568 0.164 5.556 22.318 -0.2246 1.7352 0.4497 +34835TIP3 H214569 0.058 5.467 22.255 1.1964 -0.4172 1.0052 +34836TIP3 OH214570 1.597 2.973 0.467 -0.2299 0.0969 -0.3766 +34836TIP3 H114571 1.549 2.892 0.489 0.2064 0.3208 1.6050 +34836TIP3 H214572 1.660 2.983 0.538 1.4705 0.8593 -1.9089 +34837TIP3 OH214573 6.049 9.047 0.323 0.0404 -0.0664 0.4728 +34837TIP3 H114574 6.074 9.007 0.240 0.0490 -0.5433 0.7013 +34837TIP3 H214575 6.066 8.979 0.388 -0.5327 0.0903 0.7942 +34838TIP3 OH214576 1.574 8.225 2.307 -0.2611 -0.4260 0.5272 +34838TIP3 H114577 1.619 8.143 2.324 -0.6409 -0.7539 -0.0188 +34838TIP3 H214578 1.537 8.250 2.392 -0.8964 -1.2887 0.5253 +34839TIP3 OH214579 3.317 9.188 20.868 -0.0503 0.3331 0.0695 +34839TIP3 H114580 3.412 9.198 20.865 -0.1320 1.3259 0.2137 +34839TIP3 H214581 3.302 9.105 20.913 0.7538 -0.1737 -0.5733 +34840TIP3 OH214582 8.296 6.065 2.410 0.1858 0.6894 0.3816 +34840TIP3 H114583 8.244 6.144 2.396 0.4516 0.5245 -1.9137 +34840TIP3 H214584 8.277 6.010 2.334 3.0333 0.2574 -0.1387 +34841TIP3 OH214585 7.700 11.409 19.643 -0.0163 0.1130 -0.0300 +34841TIP3 H114586 7.680 11.471 19.713 -0.3465 -0.2795 0.2299 +34841TIP3 H214587 7.615 11.386 19.606 0.0020 -1.0023 0.5866 +34842TIP3 OH214588 0.724 7.665 20.744 0.7345 0.0622 -0.2674 +34842TIP3 H114589 0.724 7.571 20.724 -1.8335 -0.4142 1.4919 +34842TIP3 H214590 0.764 7.670 20.831 -0.0255 0.4551 0.0650 +34843TIP3 OH214591 6.165 10.863 18.539 -0.3270 -0.3250 0.1266 +34843TIP3 H114592 6.166 10.939 18.597 -0.7055 0.3082 -0.6786 +34843TIP3 H214593 6.258 10.840 18.527 -0.2189 -0.0677 0.4694 +34844TIP3 OH214594 0.368 9.128 3.250 -0.0416 -0.5066 0.1648 +34844TIP3 H114595 0.446 9.161 3.295 -1.0407 -0.0586 1.6432 +34844TIP3 H214596 0.363 9.180 3.169 0.6209 0.1706 0.5442 +34845TIP3 OH214597 4.992 7.002 0.922 0.2530 -0.1984 0.2695 +34845TIP3 H114598 4.982 7.024 1.015 -0.3605 -0.7733 0.3480 +34845TIP3 H214599 5.030 7.081 0.883 -1.4594 0.8630 0.6336 +34846TIP3 OH214600 2.918 1.460 21.433 0.0197 -0.3898 -0.3472 +34846TIP3 H114601 2.835 1.433 21.392 -1.5943 2.2408 0.9403 +34846TIP3 H214602 2.943 1.539 21.386 1.3076 -0.6120 -0.0514 +34847TIP3 OH214603 2.776 7.725 2.361 -0.3768 -0.1003 -0.1767 +34847TIP3 H114604 2.833 7.799 2.384 -1.0521 1.3429 -2.7207 +34847TIP3 H214605 2.716 7.717 2.435 -0.0673 1.7143 0.3267 +34848TIP3 OH214606 2.599 3.934 1.122 0.5754 0.1928 -0.2947 +34848TIP3 H114607 2.582 3.981 1.204 1.5168 0.7043 -0.3772 +34848TIP3 H214608 2.694 3.939 1.111 0.7730 -2.0545 -0.1337 +34849TIP3 OH214609 0.480 3.529 2.831 0.0142 0.3580 0.4997 +34849TIP3 H114610 0.518 3.579 2.904 -0.8044 -2.1027 2.7948 +34849TIP3 H214611 0.476 3.439 2.864 1.9180 -1.4573 -3.5661 +34850TIP3 OH214612 3.574 11.072 0.864 -0.2432 -0.0080 -0.5126 +34850TIP3 H114613 3.580 11.088 0.958 4.5560 -1.4692 -0.2573 +34850TIP3 H214614 3.567 11.159 0.825 1.7754 1.0233 1.2082 +34851TIP3 OH214615 4.088 3.684 18.773 -0.5206 0.3376 0.0819 +34851TIP3 H114616 4.038 3.619 18.725 -3.1026 1.3441 1.2308 +34851TIP3 H214617 4.081 3.764 18.720 -1.2234 0.8044 0.8640 +34852TIP3 OH214618 0.484 3.989 19.410 0.2627 -0.6114 -0.3583 +34852TIP3 H114619 0.564 4.026 19.371 -0.0816 0.8771 0.3021 +34852TIP3 H214620 0.507 3.898 19.430 1.0699 -0.8547 -2.2128 +34853TIP3 OH214621 3.991 6.617 2.771 -0.3415 -0.1098 0.4986 +34853TIP3 H114622 3.970 6.535 2.726 -1.8316 1.0181 -1.0093 +34853TIP3 H214623 3.939 6.614 2.851 -1.3877 -0.1499 -0.1500 +34854TIP3 OH214624 1.842 9.316 21.517 -0.4875 0.7339 -0.2699 +34854TIP3 H114625 1.776 9.383 21.499 -0.3689 0.7876 -0.5025 +34854TIP3 H214626 1.871 9.287 21.431 -0.5007 0.4195 -0.1703 +34855TIP3 OH214627 3.444 3.498 0.686 0.0353 -0.0232 0.2801 +34855TIP3 H114628 3.461 3.502 0.592 0.6297 0.1746 0.3900 +34855TIP3 H214629 3.520 3.451 0.722 0.5532 1.1951 0.8345 +34856TIP3 OH214630 2.608 1.745 22.320 0.6780 -0.0375 -0.5827 +34856TIP3 H114631 2.668 1.786 22.258 -0.3700 1.6099 -0.5660 +34856TIP3 H214632 2.599 1.655 22.290 -0.0503 0.7920 -3.0495 +34857TIP3 OH214633 4.835 10.076 0.573 -0.5683 0.5764 -0.0787 +34857TIP3 H114634 4.890 10.147 0.606 1.2488 -0.0908 -1.5524 +34857TIP3 H214635 4.795 10.112 0.494 1.0930 -0.2831 -1.3612 +34858TIP3 OH214636 3.298 8.845 1.541 -0.1993 -0.1632 0.1124 +34858TIP3 H114637 3.258 8.895 1.471 -0.6194 -0.3526 0.2118 +34858TIP3 H214638 3.224 8.801 1.584 0.0668 -0.1578 0.5819 +34859TIP3 OH214639 4.039 6.130 21.874 0.6311 0.0100 0.8419 +34859TIP3 H114640 4.087 6.048 21.860 0.1192 0.1794 -3.0057 +34859TIP3 H214641 3.956 6.103 21.914 1.9000 -0.8005 3.1539 +34860TIP3 OH214642 9.445 0.622 3.332 0.3762 -0.3379 -0.0591 +34860TIP3 H114643 9.399 0.543 3.304 -1.1289 -0.0081 1.3168 +34860TIP3 H214644 9.531 0.591 3.362 1.1274 -0.9741 -2.6542 +34861TIP3 OH214645 1.206 4.874 18.941 -0.5413 0.3201 0.2316 +34861TIP3 H114646 1.126 4.886 18.992 -0.2931 -2.3408 1.4459 +34861TIP3 H214647 1.176 4.877 18.850 -1.9657 -0.0765 0.6493 +34862TIP3 OH214648 10.968 0.164 2.227 -0.2814 -0.0691 -0.1126 +34862TIP3 H114649 11.031 0.236 2.224 0.8168 -1.0339 -1.0768 +34862TIP3 H214650 10.894 0.199 2.276 1.4449 0.7308 2.0744 +34863TIP3 OH214651 8.925 9.868 21.624 0.0961 -0.1867 -0.3106 +34863TIP3 H114652 8.864 9.936 21.653 0.5284 0.8675 -1.7500 +34863TIP3 H214653 8.889 9.837 21.541 -0.3278 -2.0756 0.5383 +34864TIP3 OH214654 10.492 11.128 1.778 0.1012 0.2572 0.1754 +34864TIP3 H114655 10.424 11.158 1.837 1.5107 1.4426 1.2717 +34864TIP3 H214656 10.536 11.208 1.749 1.9002 -0.5133 0.6098 +34865TIP3 OH214657 8.729 11.561 19.766 -0.2375 0.0953 -0.0686 +34865TIP3 H114658 8.728 11.571 19.671 -1.5879 -0.8580 -0.1964 +34865TIP3 H214659 8.724 11.466 19.779 1.5631 0.1121 0.9664 +34866TIP3 OH214660 11.185 1.178 3.546 -0.1374 0.3274 0.3493 +34866TIP3 H114661 11.174 1.108 3.481 0.6728 0.5471 -0.0410 +34866TIP3 H214662 11.131 1.151 3.620 0.1847 -0.7257 0.2143 +34867TIP3 OH214663 0.722 3.771 2.831 0.3658 -0.3189 0.1548 +34867TIP3 H114664 0.760 3.773 2.744 0.8673 -0.5276 0.3661 +34867TIP3 H214665 0.793 3.742 2.888 0.6302 1.6451 0.9148 +34868TIP3 OH214666 7.682 1.701 20.284 0.3174 0.0483 0.5578 +34868TIP3 H114667 7.587 1.703 20.279 0.2586 -0.5959 1.2558 +34868TIP3 H214668 7.702 1.627 20.342 1.2853 -1.0896 -1.1398 +34869TIP3 OH214669 2.188 1.694 1.213 0.0184 0.1536 0.2033 +34869TIP3 H114670 2.235 1.777 1.223 -0.8175 1.1098 -2.5713 +34869TIP3 H214671 2.216 1.662 1.127 -0.7519 -1.7219 0.6145 +34870TIP3 OH214672 5.118 9.646 1.002 0.4157 0.1381 -0.1618 +34870TIP3 H114673 5.042 9.702 0.986 -0.1992 1.0097 4.3983 +34870TIP3 H214674 5.191 9.706 1.009 0.9927 -0.3849 -1.3266 +34871TIP3 OH214675 0.074 6.347 3.397 -0.4304 -0.1230 -0.0964 +34871TIP3 H114676 0.035 6.405 3.463 -0.5530 -0.9756 0.6001 +34871TIP3 H214677 0.063 6.259 3.433 1.1339 -0.4809 -0.3973 +34872TIP3 OH214678 10.148 2.198 3.030 0.6148 -0.2758 -0.5212 +34872TIP3 H114679 10.100 2.274 2.996 0.7914 -0.3695 -0.9857 +34872TIP3 H214680 10.132 2.200 3.125 -0.6986 -0.5892 -0.7230 +34873TIP3 OH214681 10.057 0.291 0.208 0.0944 -0.1333 -0.3228 +34873TIP3 H114682 9.996 0.235 0.160 -0.3561 0.2303 -0.1779 +34873TIP3 H214683 10.071 0.246 0.291 -1.3199 0.6135 0.3532 +34874TIP3 OH214684 4.463 10.580 0.140 -0.8937 -0.1360 0.3606 +34874TIP3 H114685 4.476 10.596 0.046 1.2645 0.0818 0.6467 +34874TIP3 H214686 4.434 10.664 0.175 -2.5564 -0.4315 -0.1979 +34875TIP3 OH214687 5.131 3.877 21.424 -0.6963 0.1782 -0.3625 +34875TIP3 H114688 5.119 3.972 21.434 -1.7103 -0.0858 1.4587 +34875TIP3 H214689 5.208 3.857 21.477 -0.9255 -0.1084 -0.1341 +34876TIP3 OH214690 5.741 0.946 20.675 -0.1101 -0.8056 0.0819 +34876TIP3 H114691 5.652 0.917 20.654 -0.7006 0.3543 0.8772 +34876TIP3 H214692 5.766 1.003 20.603 -1.4574 1.7627 1.4920 +34877TIP3 OH214693 6.210 1.403 21.560 0.0119 0.1406 0.2264 +34877TIP3 H114694 6.254 1.408 21.645 0.2461 1.4309 0.0483 +34877TIP3 H214695 6.279 1.377 21.499 -0.0942 -0.5025 0.3679 +34878TIP3 OH214696 6.707 6.758 1.403 -0.2330 0.2348 0.5284 +34878TIP3 H114697 6.792 6.727 1.372 -0.5535 0.7595 -0.9524 +34878TIP3 H214698 6.704 6.731 1.495 1.5067 0.1795 0.6003 +34879TIP3 OH214699 1.922 7.325 2.698 -0.1064 0.6080 -0.1706 +34879TIP3 H114700 1.961 7.409 2.723 0.6365 0.2613 -0.1372 +34879TIP3 H214701 1.875 7.344 2.617 -0.7977 1.2755 0.3729 +34880TIP3 OH214702 4.643 9.389 21.529 -0.6360 -0.6001 0.3308 +34880TIP3 H114703 4.565 9.342 21.499 -1.1264 0.4263 -0.0546 +34880TIP3 H214704 4.648 9.371 21.623 -0.3716 -2.0241 0.0745 +34881TIP3 OH214705 7.500 0.193 20.287 0.1800 0.0388 0.2364 +34881TIP3 H114706 7.415 0.169 20.324 0.0583 0.4174 0.2072 +34881TIP3 H214707 7.480 0.213 20.195 -0.0317 1.9074 0.6467 +34882TIP3 OH214708 1.764 2.803 20.573 0.0959 0.4067 -0.2857 +34882TIP3 H114709 1.749 2.841 20.487 -1.2422 -2.3345 -1.3713 +34882TIP3 H214710 1.810 2.721 20.556 0.9470 0.3969 1.7586 +34883TIP3 OH214711 4.924 4.465 0.839 -0.3352 0.8244 -0.3688 +34883TIP3 H114712 4.927 4.505 0.752 0.5634 0.6968 -0.4051 +34883TIP3 H214713 4.976 4.523 0.894 -1.8797 1.5647 0.3881 +34884TIP3 OH214714 0.478 6.842 21.851 0.4759 0.2340 -0.9630 +34884TIP3 H114715 0.419 6.917 21.855 0.6369 0.3215 -0.0261 +34884TIP3 H214716 0.422 6.766 21.861 0.4516 0.2891 -0.6765 +34885TIP3 OH214717 6.610 7.704 19.509 0.2975 -0.1762 0.2822 +34885TIP3 H114718 6.547 7.698 19.437 -0.2964 -0.3298 0.8125 +34885TIP3 H214719 6.656 7.620 19.508 0.0334 -0.3209 0.3234 +34886TIP3 OH214720 5.553 8.922 20.168 -0.4334 -0.2445 0.0062 +34886TIP3 H114721 5.485 8.981 20.135 -1.8386 -0.5869 2.0770 +34886TIP3 H214722 5.619 8.981 20.205 -0.7587 0.0741 0.0921 +34887TIP3 OH214723 11.021 10.610 2.357 0.1277 -0.4125 -0.5438 +34887TIP3 H114724 10.968 10.628 2.434 1.1581 -2.0983 0.6061 +34887TIP3 H214725 11.077 10.687 2.348 -0.8628 0.3473 -0.3840 +34888TIP3 OH214726 3.892 7.427 22.464 -0.5406 -0.3823 0.0410 +34888TIP3 H114727 3.977 7.397 22.431 0.3578 0.3029 1.6213 +34888TIP3 H214728 3.890 7.521 22.444 1.2665 0.7344 4.1042 +34889TIP3 OH214729 4.427 3.266 19.385 0.6689 -0.0925 -0.5064 +34889TIP3 H114730 4.481 3.245 19.461 -0.3884 0.6828 0.4975 +34889TIP3 H214731 4.437 3.190 19.327 1.5151 -0.6900 0.3799 +34890TIP3 OH214732 3.109 1.288 21.120 0.3007 -0.1305 -0.3737 +34890TIP3 H114733 3.028 1.276 21.071 0.3929 1.3615 -0.9481 +34890TIP3 H214734 3.171 1.321 21.056 0.6554 1.1117 0.5754 +34891TIP3 OH214735 5.819 10.566 21.481 0.1105 -0.4940 -1.0096 +34891TIP3 H114736 5.887 10.605 21.427 1.5605 -0.6980 0.5914 +34891TIP3 H214737 5.832 10.605 21.568 -0.1536 -2.4516 -0.0321 +34892TIP3 OH214738 4.724 9.262 19.031 -0.0192 -0.3263 0.5625 +34892TIP3 H114739 4.744 9.169 19.043 1.3039 -0.4394 -1.8657 +34892TIP3 H214740 4.635 9.264 18.997 0.4186 -0.8415 -0.6588 +34893TIP3 OH214741 3.057 1.062 0.327 0.3942 -0.1911 0.1620 +34893TIP3 H114742 3.040 0.968 0.316 0.1176 -0.2662 1.1465 +34893TIP3 H214743 3.123 1.067 0.396 -0.6646 0.3804 1.1741 +34894TIP3 OH214744 9.629 4.909 19.765 -0.2796 0.4833 -0.0429 +34894TIP3 H114745 9.573 4.916 19.843 -0.2396 -3.3833 0.5646 +34894TIP3 H214746 9.701 4.970 19.781 -0.3862 -0.0040 2.9252 +34895TIP3 OH214747 0.758 7.453 18.973 0.4051 0.4877 -0.5003 +34895TIP3 H114748 0.778 7.546 18.978 -0.0652 0.6236 -0.9851 +34895TIP3 H214749 0.743 7.436 18.880 -0.4981 0.1505 -0.3070 +34896TIP3 OH214750 9.516 9.897 20.061 0.1688 -0.1373 0.9213 +34896TIP3 H114751 9.436 9.936 20.098 0.2652 0.5304 0.4331 +34896TIP3 H214752 9.522 9.934 19.973 -0.0697 -1.7233 0.1925 +34897TIP3 OH214753 5.921 10.143 0.376 0.5364 -0.4029 0.3314 +34897TIP3 H114754 5.855 10.207 0.402 0.3180 0.0019 -1.0841 +34897TIP3 H214755 5.937 10.091 0.454 -0.8836 -0.0092 0.9197 +34898TIP3 OH214756 6.829 7.095 0.324 -0.0717 -0.1574 0.3421 +34898TIP3 H114757 6.739 7.117 0.299 0.2738 0.4112 -0.4606 +34898TIP3 H214758 6.839 7.131 0.412 0.0665 1.8627 -0.4393 +34899TIP3 OH214759 0.533 6.699 2.266 -0.6444 0.3280 -0.6335 +34899TIP3 H114760 0.597 6.634 2.298 0.7290 1.0994 -1.7032 +34899TIP3 H214761 0.472 6.648 2.212 0.0643 -0.1794 -0.9706 +34900TIP3 OH214762 1.798 6.833 19.771 0.0319 -0.1229 -0.0290 +34900TIP3 H114763 1.727 6.781 19.734 1.2004 -2.0759 0.3369 +34900TIP3 H214764 1.815 6.901 19.705 -1.1954 -0.4935 -0.7615 +34901TIP3 OH214765 8.088 11.476 22.359 -0.2333 0.1993 -0.1440 +34901TIP3 H114766 8.040 11.526 22.425 0.3291 0.1948 0.2738 +34901TIP3 H214767 8.026 11.409 22.330 -0.0399 -0.7153 1.4205 +34902TIP3 OH214768 3.660 4.587 1.674 0.5151 0.4663 0.0227 +34902TIP3 H114769 3.657 4.618 1.765 -0.6694 -2.6135 1.1742 +34902TIP3 H214770 3.646 4.492 1.681 1.6624 -0.0725 -3.3118 +34903TIP3 OH214771 10.909 6.640 1.305 0.4139 0.0854 -0.6981 +34903TIP3 H114772 10.867 6.699 1.367 -0.4522 -1.8480 0.6899 +34903TIP3 H214773 10.998 6.629 1.338 -0.3619 -1.8085 0.9947 +34904TIP3 OH214774 4.355 3.315 2.403 -0.1542 0.6200 0.3624 +34904TIP3 H114775 4.354 3.409 2.388 -0.6727 0.6732 0.7101 +34904TIP3 H214776 4.286 3.300 2.468 0.9831 0.2150 1.5364 +34905TIP3 OH214777 5.316 4.078 2.937 -0.5393 0.2566 -0.0699 +34905TIP3 H114778 5.323 4.050 2.846 -1.8833 -0.3629 0.0009 +34905TIP3 H214779 5.383 4.028 2.983 0.4221 0.8754 -0.7674 +34906TIP3 OH214780 4.579 2.128 20.423 0.3795 0.1800 -0.1778 +34906TIP3 H114781 4.665 2.085 20.423 1.3822 1.9963 1.3283 +34906TIP3 H214782 4.593 2.208 20.372 0.0223 1.1726 1.2207 +34907TIP3 OH214783 3.496 6.141 21.157 -0.4627 -0.4389 0.0611 +34907TIP3 H114784 3.454 6.176 21.079 -1.1084 0.1987 0.6764 +34907TIP3 H214785 3.425 6.102 21.208 -0.1609 -0.2565 0.6378 +34908TIP3 OH214786 0.568 0.155 3.797 -0.3910 -0.6063 0.3743 +34908TIP3 H114787 0.601 0.065 3.796 -0.5008 -0.6489 0.5666 +34908TIP3 H214788 0.632 0.204 3.746 -0.8295 -0.9629 -0.5410 +34909TIP3 OH214789 3.041 3.728 0.752 0.1915 -0.1863 0.0836 +34909TIP3 H114790 3.128 3.732 0.712 0.0842 -0.6228 -0.2059 +34909TIP3 H214791 3.046 3.651 0.809 0.2497 0.2606 0.6953 +34910TIP3 OH214792 0.186 11.606 0.120 -0.2533 -0.3554 0.3638 +34910TIP3 H114793 0.207 11.524 0.075 0.7133 -0.6931 1.3792 +34910TIP3 H214794 0.147 11.578 0.203 0.1378 0.2186 0.7442 +34911TIP3 OH214795 3.543 7.497 1.081 -0.2044 -0.3549 -0.1744 +34911TIP3 H114796 3.567 7.539 0.998 -0.0240 -1.7386 -0.8447 +34911TIP3 H214797 3.478 7.431 1.056 -1.1600 0.1180 0.9830 +34912TIP3 OH214798 5.973 2.637 1.569 -0.1186 0.2354 -0.1147 +34912TIP3 H114799 5.920 2.635 1.649 1.6700 -1.0144 1.1275 +34912TIP3 H214800 5.949 2.719 1.526 -0.9823 1.0704 1.8305 +34913TIP3 OH214801 3.526 9.634 1.128 -0.2727 0.9058 -0.2335 +34913TIP3 H114802 3.567 9.653 1.212 0.2123 0.5445 -0.3837 +34913TIP3 H214803 3.502 9.542 1.133 2.6496 -0.0891 -1.6272 +34914TIP3 OH214804 8.363 11.109 20.374 0.0098 -0.1821 -0.3720 +34914TIP3 H114805 8.435 11.112 20.311 -0.2823 1.0100 -0.6808 +34914TIP3 H214806 8.301 11.175 20.343 0.4102 1.3535 1.8199 +34915TIP3 OH214807 5.351 11.087 20.643 -0.2731 -0.3537 0.2041 +34915TIP3 H114808 5.304 11.110 20.562 -1.3735 -1.7972 0.4021 +34915TIP3 H214809 5.410 11.161 20.658 -2.1226 1.3003 -0.3279 +34916TIP3 OH214810 10.423 9.066 20.407 0.5260 -0.1785 0.2986 +34916TIP3 H114811 10.495 9.126 20.424 -0.8267 1.3738 0.8396 +34916TIP3 H214812 10.418 9.060 20.311 1.6251 -0.6557 0.2607 +34917TIP3 OH214813 5.511 11.511 20.103 -0.1298 -0.5349 0.1281 +34917TIP3 H114814 5.538 11.472 20.186 -1.7126 -2.5600 -0.2193 +34917TIP3 H214815 5.481 11.599 20.126 1.2905 -0.3374 1.3564 +34918TIP3 OH214816 6.086 11.430 21.652 0.4511 -0.9082 -0.4597 +34918TIP3 H114817 6.075 11.492 21.724 -0.3535 -0.1243 -1.2359 +34918TIP3 H214818 6.106 11.485 21.576 1.7056 -1.7529 -0.7678 +34919TIP3 OH214819 9.534 2.588 19.704 -0.1126 -0.5770 -0.0724 +34919TIP3 H114820 9.591 2.608 19.630 0.2346 0.0165 0.3478 +34919TIP3 H214821 9.515 2.673 19.743 0.0447 -0.9238 0.7653 +34920TIP3 OH214822 3.473 10.522 1.571 0.3600 -0.2202 0.0439 +34920TIP3 H114823 3.399 10.578 1.550 0.9008 -0.1176 -1.7106 +34920TIP3 H214824 3.433 10.443 1.607 -0.4844 0.5943 0.9582 +34921TIP3 OH214825 10.248 11.403 21.227 -0.0108 0.0812 -0.4595 +34921TIP3 H114826 10.181 11.462 21.261 -0.9624 -0.3490 -1.4934 +34921TIP3 H214827 10.236 11.322 21.276 1.5172 0.8120 1.1968 +34922TIP3 OH214828 9.454 8.483 1.693 0.0055 0.4426 0.3347 +34922TIP3 H114829 9.440 8.532 1.773 -0.3355 -0.6770 0.9915 +34922TIP3 H214830 9.372 8.494 1.644 0.2228 1.1468 0.1199 +34923TIP3 OH214831 5.861 1.696 19.728 -0.0636 0.3630 -0.4164 +34923TIP3 H114832 5.832 1.610 19.761 -1.9166 0.9170 -0.4951 +34923TIP3 H214833 5.896 1.677 19.641 -2.1097 -0.1391 -1.1934 +34924TIP3 OH214834 3.089 9.899 1.591 0.2121 -0.1595 -0.5953 +34924TIP3 H114835 3.014 9.876 1.645 1.3489 -0.4890 0.8958 +34924TIP3 H214836 3.144 9.821 1.591 0.5661 0.0741 -1.6735 +34925TIP3 OH214837 1.628 5.323 2.518 -0.5252 0.2002 -0.1409 +34925TIP3 H114838 1.640 5.342 2.425 -0.5049 -0.6463 -0.3128 +34925TIP3 H214839 1.647 5.407 2.562 1.1239 0.1838 -0.7720 +34926TIP3 OH214840 10.668 7.962 2.438 0.9754 0.0552 -0.0415 +34926TIP3 H114841 10.581 7.997 2.459 1.6534 1.3482 0.7912 +34926TIP3 H214842 10.655 7.909 2.360 -0.3578 1.2594 -0.6821 +34927TIP3 OH214843 6.458 7.923 0.077 0.2173 0.1418 0.4900 +34927TIP3 H114844 6.453 8.006 0.030 0.2083 -0.4381 -0.5958 +34927TIP3 H214845 6.399 7.933 0.151 1.6421 1.7517 1.4683 +34928TIP3 OH214846 4.918 0.058 0.219 0.4213 0.0777 -0.3049 +34928TIP3 H114847 4.881 -0.020 0.261 -1.3036 0.0146 -1.8042 +34928TIP3 H214848 5.006 0.032 0.193 0.3553 -0.9278 0.4323 +34929TIP3 OH214849 1.956 9.747 19.292 -0.6932 -0.1057 0.1991 +34929TIP3 H114850 1.994 9.699 19.219 1.0249 -0.2323 1.1214 +34929TIP3 H214851 2.013 9.823 19.304 0.6993 -1.4305 2.9937 +34930TIP3 OH214852 7.867 11.017 19.657 -0.4404 -0.1883 0.6362 +34930TIP3 H114853 7.868 11.075 19.581 -0.2623 -1.5987 -0.4646 +34930TIP3 H214854 7.778 10.981 19.659 -0.5591 0.1198 1.3314 +34931TIP3 OH214855 7.784 7.450 1.629 0.0306 0.2336 -0.0381 +34931TIP3 H114856 7.731 7.458 1.708 1.2449 0.9254 0.7448 +34931TIP3 H214857 7.809 7.357 1.626 0.9069 0.4138 1.0430 +34932TIP3 OH214858 9.353 6.261 2.023 0.3928 -0.4667 -0.1880 +34932TIP3 H114859 9.353 6.255 1.927 -0.8786 -3.2139 -0.0882 +34932TIP3 H214860 9.262 6.249 2.048 1.0179 -2.3993 1.4290 +34933TIP3 OH214861 2.866 7.925 0.325 0.1655 0.8350 -0.4383 +34933TIP3 H114862 2.871 7.838 0.286 1.0615 0.4634 0.4674 +34933TIP3 H214863 2.829 7.910 0.412 2.0735 1.0729 0.4619 +34934TIP3 OH214864 6.787 1.329 2.417 0.2714 -0.8822 -0.1690 +34934TIP3 H114865 6.835 1.351 2.497 2.8123 0.2253 -1.8619 +34934TIP3 H214866 6.708 1.382 2.422 1.9374 1.7561 0.1728 +34935TIP3 OH214867 9.982 0.150 20.584 0.8127 0.2153 -0.3298 +34935TIP3 H114868 10.022 0.174 20.668 1.6505 -1.7453 -0.1245 +34935TIP3 H214869 10.008 0.220 20.524 0.0393 1.7665 1.0362 +34936TIP3 OH214870 7.974 9.186 22.320 -0.0926 -0.7209 0.0435 +34936TIP3 H114871 8.053 9.140 22.347 -0.6481 -1.3102 0.7052 +34936TIP3 H214872 7.955 9.247 22.392 0.5802 0.5046 -0.7780 +34937TIP3 OH214873 9.739 1.230 2.478 0.1496 -0.1272 0.3364 +34937TIP3 H114874 9.667 1.281 2.442 0.9940 0.1070 -1.0967 +34937TIP3 H214875 9.786 1.292 2.534 0.8895 0.5749 -1.0156 +34938TIP3 OH214876 6.000 2.754 2.526 -0.1267 0.1896 0.2126 +34938TIP3 H114877 5.908 2.744 2.549 -0.1155 1.1097 0.6662 +34938TIP3 H214878 6.000 2.769 2.431 -0.3472 -0.9686 0.0095 +34939TIP3 OH214879 7.886 7.406 1.307 0.2487 -0.0148 0.5687 +34939TIP3 H114880 7.803 7.418 1.352 0.9578 -1.1170 2.2676 +34939TIP3 H214881 7.898 7.311 1.303 1.5612 0.1283 0.6454 +34940TIP3 OH214882 2.783 0.035 22.397 -0.3178 0.3154 -0.0922 +34940TIP3 H114883 2.695 -0.003 22.388 -0.4788 0.4624 0.7917 +34940TIP3 H214884 2.775 0.096 22.470 0.5558 0.2364 0.0753 +34941TIP3 OH214885 7.670 6.352 1.390 0.5421 0.8796 -0.5880 +34941TIP3 H114886 7.591 6.327 1.342 0.3497 -1.5181 0.7951 +34941TIP3 H214887 7.704 6.428 1.343 -0.7034 -0.0940 -3.2536 +34942TIP3 OH214888 1.170 10.007 2.742 0.1149 -0.2331 0.0978 +34942TIP3 H114889 1.255 9.973 2.711 0.6808 -0.7176 2.0409 +34942TIP3 H214890 1.192 10.091 2.783 -0.2877 -0.5294 0.9263 +34943TIP3 OH214891 9.631 2.269 19.483 0.3599 -0.5055 -0.0221 +34943TIP3 H114892 9.604 2.177 19.485 -1.8533 0.0756 2.3014 +34943TIP3 H214893 9.644 2.292 19.575 1.6945 1.3157 -0.6137 +34944TIP3 OH214894 0.696 0.441 19.690 0.3047 -0.0046 0.0541 +34944TIP3 H114895 0.768 0.465 19.748 2.0558 3.2137 -3.0401 +34944TIP3 H214896 0.739 0.397 19.616 -1.2911 -0.7149 -0.4829 +34945TIP3 OH214897 9.897 0.523 19.434 0.4878 -0.5295 0.1234 +34945TIP3 H114898 9.845 0.600 19.410 -0.5701 -0.2636 2.9191 +34945TIP3 H214899 9.857 0.450 19.388 -1.0180 0.0254 0.5138 +34946TIP3 OH214900 3.135 11.238 18.814 -0.0984 -0.1047 0.3470 +34946TIP3 H114901 3.185 11.163 18.782 1.5564 0.3283 1.7457 +34946TIP3 H214902 3.065 11.200 18.867 0.4898 -0.6949 0.7165 +34947TIP3 OH214903 8.339 4.733 20.956 0.2479 -0.0057 -0.2455 +34947TIP3 H114904 8.383 4.681 20.889 1.9048 -2.4567 2.4942 +34947TIP3 H214905 8.268 4.677 20.987 -0.5295 1.1050 0.0631 +34948TIP3 OH214906 1.326 8.983 22.369 -0.0043 0.4655 0.2825 +34948TIP3 H114907 1.258 8.951 22.309 -0.7274 0.2930 1.1794 +34948TIP3 H214908 1.358 8.905 22.414 1.7081 0.3555 -1.0163 +34949TIP3 OH214909 8.294 11.439 21.665 0.1749 0.3665 0.1559 +34949TIP3 H114910 8.313 11.452 21.573 -0.3559 0.8270 0.1093 +34949TIP3 H214911 8.379 11.447 21.709 0.3951 0.3397 -0.2655 +34950TIP3 OH214912 4.618 3.419 21.836 -0.5157 0.3489 0.0212 +34950TIP3 H114913 4.677 3.396 21.764 -1.9317 -0.9243 -0.8018 +34950TIP3 H214914 4.532 3.431 21.794 -1.3614 -0.3700 1.4725 +34951TIP3 OH214915 2.151 9.486 19.196 0.4307 -0.3014 0.1873 +34951TIP3 H114916 2.068 9.446 19.171 0.5306 -0.6652 0.4409 +34951TIP3 H214917 2.217 9.419 19.180 0.4398 -0.7861 1.9682 +34952TIP3 OH214918 10.038 8.185 21.960 -0.4321 -0.2388 0.3791 +34952TIP3 H114919 10.039 8.236 21.879 -0.2013 -1.5075 -0.4504 +34952TIP3 H214920 10.001 8.244 22.025 -2.3229 0.2500 -1.0360 +34953TIP3 OH214921 1.507 3.114 19.957 0.0464 0.0434 0.3486 +34953TIP3 H114922 1.562 3.136 19.882 -0.1833 2.4358 0.8163 +34953TIP3 H214923 1.441 3.183 19.960 -0.7423 -0.7152 2.0075 +34954TIP3 OH214924 6.234 4.211 3.372 -0.1486 0.3230 0.0481 +34954TIP3 H114925 6.191 4.297 3.372 -0.0368 0.4017 -1.7053 +34954TIP3 H214926 6.167 4.150 3.341 0.1674 -0.0065 0.0065 +34955TIP3 OH214927 1.779 7.433 21.571 0.4655 0.0575 -0.5678 +34955TIP3 H114928 1.833 7.394 21.640 0.8516 3.3154 1.2026 +34955TIP3 H214929 1.690 7.407 21.592 0.7608 -0.4082 0.1496 +34956TIP3 OH214930 2.392 2.353 22.054 0.2999 0.1878 -0.4268 +34956TIP3 H114931 2.298 2.336 22.050 -0.0574 2.0971 -1.8275 +34956TIP3 H214932 2.410 2.371 22.146 -0.8027 0.2462 -0.2139 +34957TIP3 OH214933 5.082 0.643 20.230 -0.1588 -0.1030 -0.3184 +34957TIP3 H114934 5.148 0.684 20.285 0.8227 -2.0728 0.0640 +34957TIP3 H214935 5.083 0.694 20.149 0.5352 0.9844 0.3523 +34958TIP3 OH214936 9.580 4.416 1.467 -0.2497 -0.0033 -0.2138 +34958TIP3 H114937 9.576 4.335 1.517 -0.5165 0.6566 0.8601 +34958TIP3 H214938 9.648 4.468 1.510 -1.0959 0.9325 0.0404 +34959TIP3 OH214939 8.225 9.317 1.478 -0.2302 0.1736 -0.8957 +34959TIP3 H114940 8.224 9.231 1.520 -0.2097 0.9478 0.7511 +34959TIP3 H214941 8.210 9.298 1.385 -2.6824 -1.4210 -0.2726 +34960TIP3 OH214942 9.672 1.216 22.138 -0.3426 0.8288 0.2339 +34960TIP3 H114943 9.700 1.180 22.054 -0.6422 1.1365 0.0000 +34960TIP3 H214944 9.745 1.269 22.167 -0.4730 1.2196 -0.1317 +34961TIP3 OH214945 0.254 9.447 20.297 0.0431 -0.0060 0.8127 +34961TIP3 H114946 0.179 9.505 20.306 0.3400 0.3253 1.1859 +34961TIP3 H214947 0.227 9.382 20.231 -0.6414 -0.0216 1.1050 +34962TIP3 OH214948 9.145 9.896 3.272 0.6366 -0.0497 0.0349 +34962TIP3 H114949 9.137 9.808 3.235 0.0901 -0.3356 0.7987 +34962TIP3 H214950 9.230 9.896 3.314 1.1125 0.1620 -0.9070 +34963TIP3 OH214951 9.198 7.356 20.012 0.1198 0.4284 0.6453 +34963TIP3 H114952 9.261 7.423 19.985 0.6275 0.9855 2.9885 +34963TIP3 H214953 9.251 7.278 20.030 0.1912 0.8575 2.4863 +34964TIP3 OH214954 8.709 4.100 20.982 0.1828 0.2273 -0.1708 +34964TIP3 H114955 8.701 4.189 20.947 -2.9749 0.7048 1.3884 +34964TIP3 H214956 8.739 4.112 21.072 -1.5200 -0.1033 0.4786 +34965TIP3 OH214957 2.787 8.237 0.273 0.0109 -0.1423 0.5029 +34965TIP3 H114958 2.818 8.179 0.342 -0.0369 -0.5039 0.2290 +34965TIP3 H214959 2.844 8.219 0.199 0.3046 0.5173 0.5605 +34966TIP3 OH214960 7.448 1.065 0.039 0.0078 0.4829 0.0129 +34966TIP3 H114961 7.389 0.994 0.017 -0.4654 0.4911 1.1818 +34966TIP3 H214962 7.397 1.145 0.025 0.0191 0.5264 0.2160 +34967TIP3 OH214963 1.425 8.195 19.412 0.5755 0.0384 0.2591 +34967TIP3 H114964 1.340 8.225 19.445 0.9644 0.3848 0.9580 +34967TIP3 H214965 1.412 8.188 19.317 -0.5575 -0.9933 0.4643 +34968TIP3 OH214966 4.769 0.675 21.870 -0.2904 -0.1762 0.4254 +34968TIP3 H114967 4.864 0.690 21.862 -0.4098 0.3873 -0.0249 +34968TIP3 H214968 4.736 0.754 21.914 -0.6347 -0.0885 0.0141 +34969TIP3 OH214969 10.277 11.162 1.927 0.0092 -0.4691 -0.4194 +34969TIP3 H114970 10.220 11.125 1.859 -0.1822 -0.5222 -0.2326 +34969TIP3 H214971 10.250 11.117 2.007 1.2826 -1.5348 -0.5659 +34970TIP3 OH214972 3.538 1.968 3.500 -0.3824 0.1940 -0.3645 +34970TIP3 H114973 3.573 2.040 3.553 -0.3468 -0.7019 0.8664 +34970TIP3 H214974 3.585 1.890 3.531 -2.3246 -0.7943 0.2139 +34971TIP3 OH214975 6.284 11.345 19.546 0.3521 -0.5719 0.4593 +34971TIP3 H114976 6.361 11.314 19.498 -1.3004 -1.5349 -1.7664 +34971TIP3 H214977 6.214 11.286 19.519 -1.3561 0.7229 1.8121 +34972TIP3 OH214978 7.265 2.690 21.784 -0.6885 -0.1875 0.1797 +34972TIP3 H114979 7.360 2.687 21.787 -0.6103 1.2877 -0.0648 +34972TIP3 H214980 7.244 2.722 21.696 -1.4314 -0.7893 0.1235 +34973TIP3 OH214981 5.702 5.004 1.226 0.4136 -0.6252 0.2548 +34973TIP3 H114982 5.671 4.929 1.277 -1.8160 0.1791 0.1899 +34973TIP3 H214983 5.797 5.002 1.236 0.2343 -1.9997 2.3202 +34974TIP3 OH214984 7.556 10.676 19.087 -0.3830 0.0903 -0.0560 +34974TIP3 H114985 7.602 10.620 19.149 -2.4316 -1.8670 -0.2004 +34974TIP3 H214986 7.625 10.730 19.048 1.1923 0.2094 2.6550 +34975TIP3 OH214987 6.855 7.405 2.396 0.3622 -0.1513 -0.0372 +34975TIP3 H114988 6.941 7.428 2.361 -0.1443 0.3595 -0.9738 +34975TIP3 H214989 6.860 7.427 2.489 0.9362 0.7928 -0.2808 +34976TIP3 OH214990 2.194 9.388 1.592 0.4544 0.2802 0.1049 +34976TIP3 H114991 2.257 9.457 1.614 0.7155 -0.0844 0.5255 +34976TIP3 H214992 2.108 9.426 1.614 0.6695 0.1048 1.3432 +34977TIP3 OH214993 4.662 1.011 1.293 0.6602 0.2927 -0.1519 +34977TIP3 H114994 4.756 0.995 1.290 0.9232 1.7031 -0.1592 +34977TIP3 H214995 4.648 1.081 1.229 -0.5913 -0.7364 -1.0611 +34978TIP3 OH214996 11.426 9.328 19.876 -0.5204 0.2406 -0.0192 +34978TIP3 H114997 11.428 9.242 19.918 3.1062 -0.0280 -0.3902 +34978TIP3 H214998 11.398 9.387 19.946 1.2275 -0.7572 1.6437 +34979TIP3 OH214999 5.113 7.429 2.042 0.5848 -0.5834 -0.1331 +34979TIP3 H115000 5.198 7.421 1.999 0.3340 -0.4691 -0.6551 +34979TIP3 H215001 5.079 7.514 2.014 0.5910 -0.3225 0.6092 +34980TIP3 OH215002 8.093 6.143 19.939 -0.1115 0.1644 0.2460 +34980TIP3 H115003 8.134 6.074 19.887 -0.5887 -1.2583 1.6538 +34980TIP3 H215004 8.165 6.180 19.991 -0.0221 0.0289 0.2189 +34981TIP3 OH215005 10.593 2.610 19.892 0.9008 0.1429 0.5494 +34981TIP3 H115006 10.671 2.630 19.840 1.3927 1.0297 1.5688 +34981TIP3 H215007 10.607 2.520 19.922 0.7910 -0.2392 -0.5235 +34982TIP3 OH215008 7.170 1.386 20.773 0.5448 -0.9394 0.0622 +34982TIP3 H115009 7.232 1.458 20.771 -1.4665 0.8894 -1.4638 +34982TIP3 H215010 7.186 1.337 20.693 0.8337 -1.2039 0.2813 +34983TIP3 OH215011 5.835 4.192 17.461 -0.5930 -0.2999 0.1836 +34983TIP3 H115012 5.790 4.271 17.489 0.5534 0.1253 0.9007 +34983TIP3 H215013 5.860 4.149 17.543 2.1776 0.5872 -0.0989 +34984TIP3 OH215014 7.589 3.099 21.177 -0.1902 -0.1443 -0.1496 +34984TIP3 H115015 7.658 3.065 21.120 -1.4487 -1.6240 -0.8826 +34984TIP3 H215016 7.511 3.102 21.121 -0.8792 0.8417 0.8192 +34985TIP3 OH215017 7.862 3.262 20.763 0.1023 0.1805 -0.3948 +34985TIP3 H115018 7.911 3.180 20.770 -0.9354 -0.3547 0.8336 +34985TIP3 H215019 7.919 3.328 20.802 -0.0060 -0.3735 0.7112 +34986TIP3 OH215020 2.240 4.205 2.749 -0.2766 -0.1572 -0.1826 +34986TIP3 H115021 2.278 4.269 2.689 1.1394 1.0619 1.8784 +34986TIP3 H215022 2.186 4.149 2.694 0.9462 0.8753 -2.5581 +34987TIP3 OH215023 2.827 7.268 4.092 0.0790 -0.2416 -0.2708 +34987TIP3 H115024 2.874 7.306 4.166 -0.7343 1.4512 -0.5968 +34987TIP3 H215025 2.747 7.320 4.084 0.2754 -0.1788 -2.5241 +34988TIP3 OH215026 2.648 9.189 20.499 0.3554 0.2432 -0.0113 +34988TIP3 H115027 2.723 9.179 20.440 1.2170 -1.8778 1.3003 +34988TIP3 H215028 2.637 9.283 20.510 1.3529 0.6424 -2.0293 +34989TIP3 OH215029 2.777 0.666 3.271 0.1311 -0.5988 -0.0619 +34989TIP3 H115030 2.839 0.621 3.214 -0.2252 0.1705 -1.0835 +34989TIP3 H215031 2.762 0.605 3.343 2.4610 -0.6122 0.4993 +34990TIP3 OH215032 1.220 3.737 19.794 0.5292 -0.4534 -0.0752 +34990TIP3 H115033 1.226 3.831 19.810 -0.1191 -0.1601 -1.4399 +34990TIP3 H215034 1.140 3.710 19.840 0.1526 -0.1370 -0.5401 +34991TIP3 OH215035 1.696 8.201 21.046 0.1209 -0.0157 -0.5288 +34991TIP3 H115036 1.607 8.228 21.026 0.0730 0.9317 0.8105 +34991TIP3 H215037 1.748 8.281 21.037 0.2160 0.3119 2.1063 +34992TIP3 OH215038 3.676 4.589 1.346 0.5622 0.3675 -0.1399 +34992TIP3 H115039 3.699 4.591 1.439 0.5868 1.6591 -0.1507 +34992TIP3 H215040 3.610 4.658 1.336 -0.0743 -0.3254 -0.9346 +34993TIP3 OH215041 4.489 1.825 19.845 -0.3585 -0.0218 -0.2875 +34993TIP3 H115042 4.572 1.778 19.838 0.3741 1.3793 -1.3101 +34993TIP3 H215043 4.512 1.917 19.837 -1.8465 0.5133 1.0391 +34994TIP3 OH215044 2.140 5.947 2.098 -0.0131 -0.3488 0.0949 +34994TIP3 H115045 2.132 6.026 2.044 0.2939 0.0073 0.5716 +34994TIP3 H215046 2.223 5.957 2.144 -0.7587 -0.1384 1.4529 +34995TIP3 OH215047 7.689 10.911 1.896 -0.6782 0.4025 -0.3138 +34995TIP3 H115048 7.783 10.893 1.901 -0.5945 0.5320 -1.2724 +34995TIP3 H215049 7.654 10.844 1.838 -1.1220 0.5663 -0.2437 +34996TIP3 OH215050 3.377 4.666 22.263 0.2359 0.8059 -0.2088 +34996TIP3 H115051 3.336 4.646 22.347 1.3969 0.9176 0.4057 +34996TIP3 H215052 3.365 4.586 22.211 0.1360 0.4819 0.3071 +34997TIP3 OH215053 7.131 6.588 3.902 -0.4560 0.0060 0.0974 +34997TIP3 H115054 7.220 6.577 3.934 -0.6329 -0.0888 0.5739 +34997TIP3 H215055 7.078 6.534 3.961 -0.7826 -0.2599 -0.4252 +34998TIP3 OH215056 10.562 2.648 19.591 -0.0994 0.4599 -0.2719 +34998TIP3 H115057 10.561 2.729 19.643 -0.6853 -0.6517 1.5599 +34998TIP3 H215058 10.641 2.602 19.619 -1.8164 -1.4497 1.8971 +34999TIP3 OH215059 5.529 11.317 20.738 0.2773 -0.4708 0.1818 +34999TIP3 H115060 5.511 11.320 20.833 1.1204 -1.3696 0.3803 +34999TIP3 H215061 5.596 11.383 20.725 -2.9829 3.0512 -0.6005 +35000TIP3 OH215062 8.273 2.742 21.091 0.0491 -0.3168 0.7832 +35000TIP3 H115063 8.357 2.695 21.083 0.3143 0.3086 -0.4369 +35000TIP3 H215064 8.288 2.807 21.160 0.4360 -0.4772 0.8525 +35001TIP3 OH215065 1.049 7.117 20.846 -0.7604 0.2449 -0.1423 +35001TIP3 H115066 0.987 7.130 20.774 -0.7437 -0.2314 -0.2462 +35001TIP3 H215067 1.111 7.052 20.813 0.8300 1.9384 -0.6851 +35002TIP3 OH215068 6.910 1.860 19.746 -0.2747 -0.0263 -0.0871 +35002TIP3 H115069 6.883 1.830 19.833 0.8961 -0.0222 0.2843 +35002TIP3 H215070 6.834 1.841 19.691 -1.8587 1.8382 1.3063 +35003TIP3 OH215071 5.248 0.067 19.645 0.2733 -0.3224 0.8091 +35003TIP3 H115072 5.330 0.099 19.681 0.7983 1.0893 -1.4235 +35003TIP3 H215073 5.265 -0.024 19.622 0.1734 -1.0066 3.1798 +35004TIP3 OH215074 1.127 6.879 20.218 -0.3296 -0.2286 -0.0380 +35004TIP3 H115075 1.053 6.850 20.164 -0.7595 0.6973 0.0276 +35004TIP3 H215076 1.204 6.862 20.164 -0.5146 -1.8011 0.1453 +35005TIP3 OH215077 3.422 1.779 1.115 0.4286 -0.2629 1.1308 +35005TIP3 H115078 3.409 1.826 1.197 2.4540 -1.2609 2.0839 +35005TIP3 H215079 3.516 1.767 1.108 0.3379 0.0542 -1.5291 +35006TIP3 OH215080 8.118 8.238 21.836 -0.2988 0.1469 0.7148 +35006TIP3 H115081 8.043 8.242 21.776 -0.3183 -0.4316 0.7009 +35006TIP3 H215082 8.079 8.239 21.923 -0.4198 -1.7007 0.7129 +35007TIP3 OH215083 5.940 1.815 18.847 -0.1279 0.0354 0.3190 +35007TIP3 H115084 5.859 1.814 18.898 -0.8654 1.7572 -0.7038 +35007TIP3 H215085 5.912 1.844 18.760 1.4588 -0.2841 -0.3182 +35008TIP3 OH215086 10.054 3.570 1.123 0.2394 -0.1490 -0.4412 +35008TIP3 H115087 9.973 3.530 1.091 0.3081 -1.3566 0.7806 +35008TIP3 H215088 10.102 3.497 1.162 1.1154 0.8576 0.4278 +35009TIP3 OH215089 5.643 6.132 3.473 0.2002 0.2471 -0.1927 +35009TIP3 H115090 5.598 6.052 3.445 1.4631 -0.8741 0.8050 +35009TIP3 H215091 5.731 6.102 3.498 1.2503 2.2060 -1.2809 +35010TIP3 OH215092 0.319 9.502 1.045 0.4627 0.6037 -0.6122 +35010TIP3 H115093 0.311 9.589 1.085 -0.2661 -0.1459 0.9571 +35010TIP3 H215094 0.230 9.466 1.048 0.8613 -0.4216 -0.6922 +35011TIP3 OH215095 0.647 8.455 2.429 0.0767 -0.2993 -0.4122 +35011TIP3 H115096 0.694 8.373 2.448 -1.4398 -1.2007 -0.3490 +35011TIP3 H215097 0.660 8.509 2.507 0.1529 -0.9531 0.0390 +35012TIP3 OH215098 4.183 10.769 22.132 -0.5073 -0.6688 -1.3493 +35012TIP3 H115099 4.104 10.795 22.180 -0.3651 -0.2924 -1.3193 +35012TIP3 H215100 4.156 10.769 22.040 -0.5481 -0.5684 -1.3360 +35013TIP3 OH215101 2.588 0.385 19.295 0.7434 0.2334 -0.1296 +35013TIP3 H115102 2.590 0.290 19.285 -0.9574 0.1856 -0.3111 +35013TIP3 H215103 2.522 0.401 19.363 -0.1290 1.3370 -1.1989 +35014TIP3 OH215104 7.206 8.804 20.672 -0.0316 0.4071 0.2742 +35014TIP3 H115105 7.159 8.848 20.601 1.3788 0.1072 -0.8657 +35014TIP3 H215106 7.215 8.714 20.643 1.4878 0.5151 0.3292 +35015TIP3 OH215107 5.767 3.732 21.175 -0.3025 0.3362 -0.2870 +35015TIP3 H115108 5.803 3.656 21.221 -1.7276 -0.1351 0.1225 +35015TIP3 H215109 5.818 3.738 21.094 -0.7658 -1.6753 -0.7936 +35016TIP3 OH215110 0.083 4.609 18.828 -0.1613 0.7485 -0.3571 +35016TIP3 H115111 0.171 4.641 18.847 -0.5900 1.0401 1.2756 +35016TIP3 H215112 0.076 4.527 18.878 -0.7765 0.6787 -0.5474 +35017TIP3 OH215113 8.753 9.932 22.490 -0.3745 -0.3669 0.1963 +35017TIP3 H115114 8.783 9.929 22.581 1.6299 -0.5203 -0.4279 +35017TIP3 H215115 8.810 9.870 22.444 2.2700 3.3393 -2.1190 +35018TIP3 OH215116 7.709 2.043 21.408 0.2472 0.0407 0.5135 +35018TIP3 H115117 7.690 2.137 21.416 0.4952 0.0233 1.5483 +35018TIP3 H215118 7.626 2.000 21.429 0.7993 0.0049 2.9699 +35019TIP3 OH215119 8.267 0.149 20.488 0.2939 -0.1049 0.3291 +35019TIP3 H115120 8.338 0.089 20.466 0.1103 0.4106 -1.9275 +35019TIP3 H215121 8.187 0.104 20.458 -0.0803 0.3485 0.6260 +35020TIP3 OH215122 0.317 9.032 2.927 -0.6142 0.4260 0.2073 +35020TIP3 H115123 0.301 8.945 2.964 1.0024 0.3788 0.8977 +35020TIP3 H215124 0.411 9.046 2.941 -0.8775 2.3529 0.2390 +35021TIP3 OH215125 1.138 10.473 0.123 -0.3281 0.1003 0.3158 +35021TIP3 H115126 1.176 10.553 0.087 -1.4400 0.2090 -0.6818 +35021TIP3 H215127 1.211 10.428 0.165 0.5357 1.1034 -0.0780 +35022TIP3 OH215128 1.823 2.975 18.804 0.3851 0.0491 -0.0297 +35022TIP3 H115129 1.898 2.916 18.794 1.2165 0.8831 1.0815 +35022TIP3 H215130 1.832 3.038 18.732 1.1217 0.5120 0.4508 +35023TIP3 OH215131 0.377 3.389 2.415 0.6708 -0.7344 0.2776 +35023TIP3 H115132 0.329 3.317 2.375 -0.1860 0.0861 -0.1907 +35023TIP3 H215133 0.459 3.349 2.445 -0.5025 -2.2786 1.6018 +35024TIP3 OH215134 9.906 10.786 21.787 -0.3896 0.0446 -0.4795 +35024TIP3 H115135 9.933 10.820 21.702 0.2158 1.6852 0.3189 +35024TIP3 H215136 9.955 10.840 21.850 -2.6447 0.5276 0.9552 +35025TIP3 OH215137 3.891 3.995 20.712 -0.5221 -0.2227 0.0660 +35025TIP3 H115138 3.907 4.054 20.638 -0.0520 -1.3263 -0.7237 +35025TIP3 H215139 3.866 3.912 20.673 1.6829 -1.4316 1.0429 +35026TIP3 OH215140 10.014 10.039 2.478 0.4186 -0.2539 -0.3288 +35026TIP3 H115141 9.961 10.093 2.536 -0.8310 -1.0975 -0.6542 +35026TIP3 H215142 10.097 10.028 2.525 -0.0232 0.3098 0.6108 +35027TIP3 OH215143 6.072 1.574 2.602 0.0560 -0.7027 -0.5383 +35027TIP3 H115144 6.021 1.512 2.654 -0.0045 0.6222 1.0778 +35027TIP3 H215145 6.139 1.607 2.663 1.1015 -0.3833 -1.8261 +35028TIP3 OH215146 5.646 0.878 0.131 -0.4542 0.1698 -0.2842 +35028TIP3 H115147 5.681 0.790 0.145 0.8500 0.9311 1.7357 +35028TIP3 H215148 5.568 0.882 0.187 -1.6684 -0.2556 -1.8442 +35029TIP3 OH215149 9.755 3.979 21.053 -0.8498 -0.1125 -0.2758 +35029TIP3 H115150 9.775 3.941 20.968 -1.8723 0.3646 -0.7506 +35029TIP3 H215151 9.765 4.074 21.040 0.5152 -0.1129 0.5692 +35030TIP3 OH215152 8.602 10.022 19.130 -0.3377 0.4612 0.0664 +35030TIP3 H115153 8.654 9.943 19.116 0.7796 0.6453 2.7445 +35030TIP3 H215154 8.524 9.992 19.176 -1.6440 0.5032 -1.9951 +35031TIP3 OH215155 10.730 2.375 22.345 0.4130 -0.4557 0.7503 +35031TIP3 H115156 10.803 2.322 22.378 -0.5724 -1.6281 1.0992 +35031TIP3 H215157 10.669 2.312 22.307 -0.2229 0.5464 0.0566 +35032TIP3 OH215158 6.900 5.141 2.942 0.0563 0.0639 -0.2825 +35032TIP3 H115159 6.979 5.099 2.976 -0.7787 -0.9034 0.4890 +35032TIP3 H215160 6.933 5.200 2.874 1.3206 -1.4935 -1.1030 +35033TIP3 OH215161 8.663 10.256 2.087 -0.0267 -0.3784 -0.0832 +35033TIP3 H115162 8.577 10.289 2.112 0.4595 -1.7937 4.2902 +35033TIP3 H215163 8.721 10.331 2.096 -0.1431 -0.4713 1.8981 +35034TIP3 OH215164 3.604 8.180 19.988 0.1207 -0.6301 -0.1135 +35034TIP3 H115165 3.598 8.194 19.894 0.3847 -0.5188 -0.1142 +35034TIP3 H215166 3.517 8.148 20.013 -0.4741 0.9120 -0.1159 +35035TIP3 OH215167 1.776 3.254 0.673 -0.3068 -0.7208 -0.0788 +35035TIP3 H115168 1.766 3.159 0.669 2.6580 -1.0885 -1.5213 +35035TIP3 H215169 1.785 3.281 0.582 1.2396 0.5876 0.4202 +35036TIP3 OH215170 0.651 0.691 21.976 0.9122 0.9884 -0.3896 +35036TIP3 H115171 0.569 0.668 21.933 0.3863 2.9838 -0.5575 +35036TIP3 H215172 0.666 0.621 22.038 0.5765 -0.8980 -2.3078 +35037TIP3 OH215173 7.267 9.260 1.752 -0.2414 0.0815 0.1617 +35037TIP3 H115174 7.231 9.188 1.803 -0.9937 0.6126 0.3931 +35037TIP3 H215175 7.323 9.308 1.813 0.4809 -0.4549 -0.0657 +35038TIP3 OH215176 6.949 6.751 22.318 0.5113 0.3929 1.1327 +35038TIP3 H115177 6.892 6.739 22.242 -1.5965 1.5972 2.4338 +35038TIP3 H215178 6.977 6.842 22.313 0.6730 0.3724 1.6028 +35039TIP3 OH215179 5.408 10.822 20.797 0.2393 -0.4250 -0.3239 +35039TIP3 H115180 5.444 10.889 20.739 2.1929 -0.0715 1.1849 +35039TIP3 H215181 5.403 10.744 20.743 1.3565 0.0550 -1.1600 +35040TIP3 OH215182 6.166 10.886 21.385 0.0488 -0.4965 -0.1474 +35040TIP3 H115183 6.093 10.937 21.350 0.8228 0.6596 -0.1272 +35040TIP3 H215184 6.241 10.945 21.379 0.3795 -0.4743 2.7837 +35041TIP3 OH215185 9.485 8.772 20.348 -0.1489 -0.0729 0.5957 +35041TIP3 H115186 9.454 8.781 20.258 0.4453 -1.4537 0.2217 +35041TIP3 H215187 9.405 8.770 20.400 -0.5862 -0.8238 -0.0703 +35042TIP3 OH215188 9.518 6.311 22.472 0.3243 0.3161 0.1263 +35042TIP3 H115189 9.601 6.320 22.519 0.3563 -0.1356 0.1666 +35042TIP3 H215190 9.455 6.289 22.541 0.5861 -1.5093 -0.1593 +35043TIP3 OH215191 7.153 6.643 3.644 0.6056 -0.1392 0.6569 +35043TIP3 H115192 7.140 6.652 3.739 -0.3815 -0.0084 0.5121 +35043TIP3 H215193 7.102 6.567 3.619 1.0092 -0.2809 0.2443 +35044TIP3 OH215194 9.809 4.260 21.067 -0.2861 -0.1455 0.4775 +35044TIP3 H115195 9.873 4.309 21.014 -0.5617 -0.2000 0.0852 +35044TIP3 H215196 9.820 4.294 21.155 -1.5927 1.8195 -0.0506 +35045TIP3 OH215197 0.022 7.857 21.230 0.0544 0.4187 0.0770 +35045TIP3 H115198 0.083 7.812 21.287 -1.7542 0.0870 1.8465 +35045TIP3 H215199 0.031 7.813 21.145 0.7298 -1.0271 0.8652 +35046TIP3 OH215200 10.325 3.505 2.865 0.2032 -0.3482 0.2834 +35046TIP3 H115201 10.233 3.530 2.870 0.3932 0.3312 0.4881 +35046TIP3 H215202 10.367 3.578 2.819 0.4645 -1.1476 -0.7977 +35047TIP3 OH215203 0.101 11.540 2.913 0.4906 0.1756 -0.0955 +35047TIP3 H115204 0.144 11.507 2.992 0.8359 -2.0744 -1.1290 +35047TIP3 H215205 0.008 11.543 2.937 0.5667 -0.6890 0.3558 +35048TIP3 OH215206 9.484 9.068 19.801 0.2312 0.0173 -0.4000 +35048TIP3 H115207 9.505 9.154 19.766 1.2822 -0.4000 -0.8373 +35048TIP3 H215208 9.563 9.016 19.787 -0.0896 -0.7869 0.6176 +35049TIP3 OH215209 10.591 0.758 20.372 -0.0451 0.4614 0.1526 +35049TIP3 H115210 10.534 0.701 20.320 2.2820 -0.8178 -1.1246 +35049TIP3 H215211 10.585 0.722 20.461 0.9481 -1.5263 -0.5239 +35050TIP3 OH215212 9.689 5.077 18.962 0.2183 0.2086 -0.6443 +35050TIP3 H115213 9.635 5.000 18.941 -0.0069 -0.2157 1.2813 +35050TIP3 H215214 9.644 5.150 18.922 -1.6234 -0.1956 0.5829 +35051TIP3 OH215215 8.538 7.627 21.949 0.5154 1.1937 0.5900 +35051TIP3 H115216 8.628 7.641 21.920 -0.2638 3.1866 -1.1687 +35051TIP3 H215217 8.537 7.656 22.040 1.7059 0.8745 0.7215 +35052TIP3 OH215218 2.695 2.033 18.556 -0.5133 -0.0057 -0.2299 +35052TIP3 H115219 2.785 2.018 18.588 0.9208 2.0994 -2.8707 +35052TIP3 H215220 2.666 1.948 18.525 0.3076 -0.8412 1.1623 +35053TIP3 OH215221 4.781 2.534 1.421 0.1640 0.2207 -0.4043 +35053TIP3 H115222 4.832 2.505 1.346 1.0489 2.2986 -0.6830 +35053TIP3 H215223 4.692 2.543 1.389 0.3098 -0.0250 -0.8783 +35054TIP3 OH215224 6.272 3.405 22.208 -0.3840 0.1219 -0.1014 +35054TIP3 H115225 6.285 3.311 22.215 -0.5663 -0.0441 -1.6719 +35054TIP3 H215226 6.216 3.427 22.282 -0.7152 -1.0713 0.0185 +35055TIP3 OH215227 5.624 6.728 21.376 -0.5954 0.7623 -0.0653 +35055TIP3 H115228 5.633 6.757 21.285 -3.2396 0.2076 -0.6078 +35055TIP3 H215229 5.681 6.652 21.383 -0.0105 1.0913 -1.1309 +35056TIP3 OH215230 10.904 0.568 21.959 0.1967 -0.0214 0.1698 +35056TIP3 H115231 10.959 0.608 21.891 0.1905 -0.0795 0.1287 +35056TIP3 H215232 10.964 0.509 22.005 -0.0713 -0.8967 -0.5624 +35057TIP3 OH215233 6.959 8.004 1.311 -0.0569 -0.1562 0.0937 +35057TIP3 H115234 7.009 7.923 1.303 0.0499 0.0363 -1.3287 +35057TIP3 H215235 7.020 8.074 1.289 0.2041 0.4845 2.4893 +35058TIP3 OH215236 2.429 10.728 3.203 0.1898 -0.3044 -0.4193 +35058TIP3 H115237 2.422 10.755 3.111 1.8305 0.1504 -0.4270 +35058TIP3 H215238 2.462 10.806 3.248 0.0317 -0.7374 0.4604 +35059TIP3 OH215239 9.478 1.522 22.057 -0.3118 0.4638 -0.4316 +35059TIP3 H115240 9.477 1.455 21.988 0.3721 0.1432 -0.1346 +35059TIP3 H215241 9.387 1.525 22.088 -0.5325 0.2961 -1.0440 +35060TIP3 OH215242 0.384 10.105 18.341 0.4143 1.2159 0.0505 +35060TIP3 H115243 0.367 10.027 18.393 -0.1192 2.4800 1.8624 +35060TIP3 H215244 0.314 10.106 18.276 -0.4804 0.9772 0.9825 +35061TIP3 OH215245 3.954 10.462 19.661 0.0164 0.1822 -0.5433 +35061TIP3 H115246 4.034 10.506 19.632 0.3750 -1.8652 -2.9697 +35061TIP3 H215247 3.902 10.452 19.581 -1.8819 -0.1507 0.6750 +35062TIP3 OH215248 7.661 8.878 21.595 -0.2007 0.2996 -0.0377 +35062TIP3 H115249 7.723 8.860 21.666 0.7812 3.1879 -0.0170 +35062TIP3 H215250 7.590 8.926 21.638 -0.3473 0.7340 -0.7577 +35063TIP3 OH215251 5.945 2.506 22.238 -0.1284 0.6408 0.9300 +35063TIP3 H115252 5.960 2.592 22.198 2.2718 1.3247 3.0775 +35063TIP3 H215253 5.911 2.453 22.166 0.5389 2.7393 -1.0823 +35064TIP3 OH215254 0.890 11.071 3.944 -0.4181 -0.2459 -0.2950 +35064TIP3 H115255 0.945 11.112 4.011 0.5901 -0.6795 -0.8415 +35064TIP3 H215256 0.838 11.143 3.909 0.7080 0.4277 -0.6321 +35065TIP3 OH215257 10.918 7.647 2.172 -0.1979 -0.1648 0.1163 +35065TIP3 H115258 10.930 7.742 2.178 -0.1997 -0.1277 -0.4193 +35065TIP3 H215259 10.836 7.636 2.124 -0.8190 -0.4361 1.2075 +35066TIP3 OH215260 2.548 1.010 19.486 -0.1321 -0.4338 0.0562 +35066TIP3 H115261 2.613 1.053 19.430 -0.9772 -1.5377 -1.8614 +35066TIP3 H215262 2.585 0.923 19.502 -0.1557 -0.3140 0.7923 +35067TIP3 OH215263 5.951 5.292 19.535 -0.0812 0.1858 0.0593 +35067TIP3 H115264 5.877 5.346 19.508 1.5661 1.0905 -3.0897 +35067TIP3 H215265 5.912 5.213 19.572 -2.6349 0.3853 -1.9907 +35068TIP3 OH215266 0.460 5.174 2.365 0.7599 -0.1875 -0.5340 +35068TIP3 H115267 0.377 5.131 2.346 0.2801 1.3332 -2.1566 +35068TIP3 H215268 0.512 5.162 2.286 1.8643 -0.5667 0.2258 +35069TIP3 OH215269 1.204 4.377 20.260 0.1321 -0.3210 0.1428 +35069TIP3 H115270 1.216 4.426 20.341 -1.8683 -0.7171 0.7407 +35069TIP3 H215271 1.159 4.297 20.287 -1.2797 -0.1122 -1.4222 +35070TIP3 OH215272 6.558 2.846 0.547 -0.5262 -0.2211 -0.5470 +35070TIP3 H115273 6.589 2.761 0.576 -1.5415 0.0008 1.2935 +35070TIP3 H215274 6.539 2.834 0.454 -1.4749 -2.2479 -0.1404 +35071TIP3 OH215275 2.079 9.386 19.458 -0.0164 0.0475 0.0096 +35071TIP3 H115276 2.060 9.428 19.542 -0.7688 0.4488 -0.3571 +35071TIP3 H215277 2.106 9.458 19.401 1.3086 -0.3259 0.1181 +35072TIP3 OH215278 2.219 10.228 2.197 0.0264 0.0284 -0.2285 +35072TIP3 H115279 2.141 10.275 2.168 -0.4650 -0.8284 -0.3063 +35072TIP3 H215280 2.227 10.249 2.290 -0.2587 0.1610 -0.2338 +35073TIP3 OH215281 5.735 11.180 19.215 -0.3623 0.4942 -0.1564 +35073TIP3 H115282 5.664 11.227 19.172 -0.3545 0.5538 -0.1047 +35073TIP3 H215283 5.712 11.182 19.308 -0.9050 -0.5198 -0.2599 +35074TIP3 OH215284 6.858 4.862 21.129 -0.1587 -0.0175 0.1470 +35074TIP3 H115285 6.794 4.873 21.058 -0.1998 -2.2658 -0.2525 +35074TIP3 H215286 6.805 4.851 21.208 -0.2005 0.1958 0.1469 +35075TIP3 OH215287 8.298 4.724 1.622 0.1375 -0.3119 -0.3062 +35075TIP3 H115288 8.247 4.760 1.693 -1.0918 -0.7245 -0.9576 +35075TIP3 H215289 8.388 4.721 1.656 -0.4069 -0.4606 1.1955 +35076TIP3 OH215290 6.527 3.447 19.530 -0.2860 0.6260 0.2687 +35076TIP3 H115291 6.544 3.419 19.620 -0.2284 0.4810 0.2125 +35076TIP3 H215292 6.609 3.489 19.503 -0.1435 0.2537 0.1237 +35077TIP3 OH215293 5.639 3.008 19.882 -0.2582 0.3421 -0.3415 +35077TIP3 H115294 5.564 3.066 19.889 -0.6338 0.0216 -1.5349 +35077TIP3 H215295 5.678 3.009 19.970 -0.9941 1.3794 -0.0055 +35078TIP3 OH215296 10.038 5.762 20.800 -0.1036 -0.3696 -0.6860 +35078TIP3 H115297 9.993 5.719 20.727 -0.1280 -0.6629 -0.4971 +35078TIP3 H215298 10.006 5.852 20.797 -0.7896 -0.5989 -0.4933 +35079TIP3 OH215299 11.373 1.212 0.275 0.0239 0.0584 0.9290 +35079TIP3 H115300 11.431 1.265 0.219 2.5744 0.7296 3.9143 +35079TIP3 H215301 11.287 1.254 0.267 0.3427 0.3565 -2.0262 +35080TIP3 OH215302 8.735 0.476 18.848 0.4092 0.1933 -0.6878 +35080TIP3 H115303 8.821 0.477 18.891 -0.7301 1.6516 1.7823 +35080TIP3 H215304 8.708 0.384 18.854 0.8528 0.1223 0.6000 +35081TIP3 OH215305 5.307 3.811 22.117 0.0913 0.6917 0.0309 +35081TIP3 H115306 5.309 3.876 22.187 0.2146 -0.8001 1.4640 +35081TIP3 H215307 5.342 3.732 22.157 -0.0103 -0.2543 -1.6789 +35082TIP3 OH215308 5.862 9.060 2.081 -0.1267 0.1750 0.8018 +35082TIP3 H115309 5.781 9.010 2.067 -1.2009 2.5821 -3.1573 +35082TIP3 H215310 5.931 8.994 2.079 -1.6884 -1.5219 -0.8144 +35083TIP3 OH215311 10.374 7.408 1.198 0.0363 0.1657 0.0772 +35083TIP3 H115312 10.425 7.486 1.219 0.1731 0.2476 -0.5483 +35083TIP3 H215313 10.426 7.335 1.232 0.0329 0.3268 0.4285 +35084TIP3 OH215314 1.274 11.351 4.010 0.3761 -0.4535 -0.0053 +35084TIP3 H115315 1.336 11.413 4.048 -0.4205 -0.3862 1.2199 +35084TIP3 H215316 1.315 11.324 3.928 2.0176 -0.3915 0.7532 +35085TIP3 OH215317 1.303 9.560 0.918 0.2366 0.4010 -0.0730 +35085TIP3 H115318 1.352 9.586 0.996 0.1884 -2.2652 0.9491 +35085TIP3 H215319 1.215 9.593 0.932 1.0086 3.0263 -0.7488 +35086TIP3 OH215320 1.283 2.100 0.079 -0.7139 0.1197 -0.7178 +35086TIP3 H115321 1.221 2.037 0.042 -4.2011 2.7437 0.0829 +35086TIP3 H215322 1.329 2.136 0.003 -0.7503 -1.2856 -1.4438 +35087TIP3 OH215323 3.933 1.329 3.071 0.3247 -0.0875 -0.6918 +35087TIP3 H115324 4.018 1.301 3.105 0.8628 2.0799 -0.0626 +35087TIP3 H215325 3.877 1.333 3.148 0.7673 2.1298 -0.4111 +35088TIP3 OH215326 3.297 1.771 1.457 -0.1073 -0.2886 0.2328 +35088TIP3 H115327 3.219 1.827 1.457 0.7375 1.0565 2.6484 +35088TIP3 H215328 3.264 1.685 1.431 -2.3366 0.3032 0.8045 +35089TIP3 OH215329 3.343 2.523 1.310 -0.4593 -0.4106 -0.8303 +35089TIP3 H115330 3.258 2.562 1.287 -0.3199 1.3323 1.2623 +35089TIP3 H215331 3.335 2.501 1.402 0.8465 -1.7895 -1.0051 +35090TIP3 OH215332 0.683 6.235 19.130 0.1277 0.2237 -0.2455 +35090TIP3 H115333 0.750 6.293 19.094 0.4438 -0.9828 -1.6840 +35090TIP3 H215334 0.606 6.251 19.077 -0.5348 1.0294 0.9019 +35091TIP3 OH215335 7.586 10.108 2.234 -0.3531 -0.6747 -0.2684 +35091TIP3 H115336 7.661 10.157 2.267 -0.7027 -0.0682 -0.3544 +35091TIP3 H215337 7.615 10.074 2.149 0.1597 -1.2934 0.1404 +35092TIP3 OH215338 5.527 1.848 0.621 0.1202 -0.1142 -0.4669 +35092TIP3 H115339 5.590 1.822 0.554 0.1497 -2.6260 0.3943 +35092TIP3 H215340 5.469 1.772 0.628 0.5424 -0.2682 2.7709 +35093TIP3 OH215341 2.087 3.478 0.028 0.1757 -0.0601 -0.1722 +35093TIP3 H115342 2.160 3.495 0.088 -1.5651 -0.2307 2.1221 +35093TIP3 H215343 2.046 3.564 0.017 -1.0837 -0.4659 1.1053 +35094TIP3 OH215344 9.849 0.154 19.718 -0.3226 -0.6001 0.6081 +35094TIP3 H115345 9.765 0.109 19.722 -0.0176 -1.1740 0.7193 +35094TIP3 H215346 9.913 0.088 19.746 0.1623 -0.1703 0.5359 +35095TIP3 OH215347 4.421 7.255 2.132 0.4488 0.2233 0.3108 +35095TIP3 H115348 4.464 7.188 2.185 0.2454 1.0381 1.5787 +35095TIP3 H215349 4.433 7.227 2.042 -0.8730 -2.2898 0.8167 +35096TIP3 OH215350 9.094 0.228 18.827 0.2523 0.3614 0.0479 +35096TIP3 H115351 9.050 0.310 18.851 2.5346 1.6419 0.1631 +35096TIP3 H215352 9.046 0.197 18.750 -1.4923 1.0587 0.7841 +35097TIP3 OH215353 4.982 9.902 19.354 -0.4945 -0.2357 0.0389 +35097TIP3 H115354 4.950 9.824 19.399 -0.9055 -0.2573 -0.2858 +35097TIP3 H215355 4.905 9.957 19.342 0.0764 1.1517 2.0387 +35098TIP3 OH215356 11.142 9.664 0.793 -0.1104 0.4154 0.0119 +35098TIP3 H115357 11.147 9.759 0.801 -1.8605 0.4985 0.5766 +35098TIP3 H215358 11.150 9.647 0.699 -1.8965 1.3130 -0.3418 +35099TIP3 OH215359 11.012 9.900 1.718 0.0111 0.3186 -0.1256 +35099TIP3 H115360 11.005 9.851 1.636 -2.4425 0.5650 -0.1497 +35099TIP3 H215361 11.043 9.986 1.692 1.0305 -0.1500 -0.5253 +35100TIP3 OH215362 9.967 11.536 2.276 0.4154 0.1661 0.6640 +35100TIP3 H115363 9.904 11.529 2.204 0.1738 -1.2610 0.9819 +35100TIP3 H215364 9.915 11.518 2.355 0.6842 1.6659 1.2000 +35101TIP3 OH215365 11.443 6.934 22.399 -0.0790 -0.0896 -0.1951 +35101TIP3 H115366 11.381 6.928 22.471 0.1543 -3.0215 -0.1223 +35101TIP3 H215367 11.391 6.918 22.320 0.1498 0.1838 -0.4051 +35102TIP3 OH215368 8.208 9.203 18.986 0.1178 -0.1041 -0.1165 +35102TIP3 H115369 8.301 9.219 18.998 -0.1151 0.4746 1.0316 +35102TIP3 H215370 8.182 9.151 19.062 -0.0655 -2.2601 -1.5592 +35103TIP3 OH215371 7.526 1.870 19.417 -0.4506 -0.4541 -0.1000 +35103TIP3 H115372 7.456 1.886 19.354 -0.3067 2.0904 0.2918 +35103TIP3 H215373 7.552 1.957 19.447 3.2115 -1.2265 -0.5563 +35104TIP3 OH215374 4.480 10.052 20.350 0.7071 -0.1590 -0.1679 +35104TIP3 H115375 4.542 10.122 20.372 0.4475 0.3092 -0.8782 +35104TIP3 H215376 4.402 10.073 20.400 -0.3955 1.7083 -2.4655 +35105TIP3 OH215377 8.268 3.625 1.022 -0.0833 -0.4059 0.0830 +35105TIP3 H115378 8.234 3.707 0.989 -0.5633 -0.2421 0.9423 +35105TIP3 H215379 8.361 3.626 1.000 -0.1722 0.1757 -0.2755 +35106TIP3 OH215380 5.832 4.023 19.563 0.1912 -0.9242 -0.0089 +35106TIP3 H115381 5.791 3.943 19.530 1.4522 -1.6984 0.2482 +35106TIP3 H215382 5.773 4.093 19.534 -0.9827 -1.9356 -0.1694 +35107TIP3 OH215383 1.237 1.265 22.048 0.1544 -0.2738 0.4949 +35107TIP3 H115384 1.295 1.226 22.114 -0.7979 -0.6180 1.1630 +35107TIP3 H215385 1.197 1.190 22.004 1.3303 -0.0555 -1.0174 +35108TIP3 OH215386 1.727 0.376 19.939 0.1569 -0.3111 -1.2302 +35108TIP3 H115387 1.671 0.450 19.916 0.5735 0.8853 1.2218 +35108TIP3 H215388 1.668 0.301 19.945 -0.4410 0.0105 -2.7548 +35109TIP3 OH215389 8.348 2.066 19.738 0.1588 -0.3006 -0.6474 +35109TIP3 H115390 8.384 2.035 19.821 2.3002 3.4599 0.0570 +35109TIP3 H215391 8.420 2.056 19.676 -0.1373 0.3951 -1.1040 +35110TIP3 OH215392 3.616 0.792 0.789 0.7559 0.0254 -0.6702 +35110TIP3 H115393 3.685 0.804 0.723 0.0869 0.1424 -1.3699 +35110TIP3 H215394 3.615 0.875 0.838 3.1219 -1.0351 1.3644 +35111TIP3 OH215395 3.864 10.905 0.837 -0.5687 -0.0621 0.3530 +35111TIP3 H115396 3.860 10.964 0.762 -2.1047 -1.5146 -0.8006 +35111TIP3 H215397 3.781 10.918 0.882 0.3858 0.8756 1.9245 +35112TIP3 OH215398 1.929 0.912 20.293 -0.1233 0.6871 -0.1787 +35112TIP3 H115399 1.952 0.949 20.378 0.3153 -0.0019 0.0104 +35112TIP3 H215400 1.964 0.823 20.296 -2.6144 -0.3678 0.0588 +35113TIP3 OH215401 5.569 3.041 21.064 -0.4633 0.0508 0.1324 +35113TIP3 H115402 5.519 3.118 21.090 -0.3689 0.7111 -1.5356 +35113TIP3 H215403 5.585 2.994 21.146 -0.2595 1.9531 1.2274 +35114TIP3 OH215404 3.551 7.677 21.857 -0.1901 -0.0532 0.1173 +35114TIP3 H115405 3.562 7.643 21.946 1.0503 -0.2864 -0.1096 +35114TIP3 H215406 3.492 7.615 21.814 -0.8690 0.1070 0.7823 +35115TIP3 OH215407 0.976 7.977 0.547 0.1955 -0.0856 0.2180 +35115TIP3 H115408 0.938 7.963 0.460 1.0301 0.6944 -0.2960 +35115TIP3 H215409 1.068 7.996 0.530 -0.0558 2.3018 1.0603 +35116TIP3 OH215410 3.076 8.401 18.956 -0.4333 -0.2803 -0.0596 +35116TIP3 H115411 3.120 8.474 18.915 -1.4864 0.1254 -0.5103 +35116TIP3 H215412 3.143 8.333 18.963 0.5807 0.7403 0.4539 +35117TIP3 OH215413 4.911 5.442 21.390 -0.1371 -0.0260 -0.1544 +35117TIP3 H115414 4.902 5.497 21.468 -0.4688 -2.0564 1.3318 +35117TIP3 H215415 4.823 5.440 21.351 -0.0216 0.8126 -0.4775 +35118TIP3 OH215416 1.526 2.463 20.476 0.0452 0.1207 0.2405 +35118TIP3 H115417 1.567 2.510 20.404 -0.3076 1.2469 0.7512 +35118TIP3 H215418 1.479 2.390 20.435 -1.2156 1.4879 -0.8061 +35119TIP3 OH215419 5.118 8.983 20.605 -0.2860 0.2250 -0.0460 +35119TIP3 H115420 5.084 8.925 20.673 -0.8759 0.3180 -0.2560 +35119TIP3 H215421 5.166 8.924 20.546 -0.8030 -0.0448 -0.2095 +35120TIP3 OH215422 5.660 6.894 22.305 -0.4677 -0.6892 0.2113 +35120TIP3 H115423 5.680 6.829 22.373 2.6227 1.1234 1.2693 +35120TIP3 H215424 5.734 6.888 22.244 1.9854 3.8302 2.1619 +35121TIP3 OH215425 6.019 11.010 21.137 -0.2191 -0.1576 -0.0133 +35121TIP3 H115426 5.990 11.062 21.062 -0.7987 -1.4061 -0.6857 +35121TIP3 H215427 6.031 10.922 21.102 -2.3048 -1.2273 1.6993 +35122TIP3 OH215428 0.107 0.564 0.745 -0.0359 -0.5803 0.3140 +35122TIP3 H115429 0.165 0.497 0.782 -0.3202 -1.0374 -0.0629 +35122TIP3 H215430 0.021 0.544 0.783 -0.0624 -0.2366 0.4418 +35123TIP3 OH215431 8.172 2.015 20.710 0.3770 -0.3879 -0.3703 +35123TIP3 H115432 8.121 1.955 20.765 1.0394 0.3208 1.0841 +35123TIP3 H215433 8.261 2.010 20.746 0.7243 0.4529 -1.0933 +35124TIP3 OH215434 10.937 9.015 20.813 0.0165 0.0892 -0.1715 +35124TIP3 H115435 11.006 9.072 20.847 0.5335 -1.2983 1.2215 +35124TIP3 H215436 10.929 9.039 20.721 2.7488 -0.0574 -0.5141 +35125TIP3 OH215437 9.993 9.416 19.970 -0.2588 0.2695 0.5327 +35125TIP3 H115438 10.036 9.498 19.991 0.7914 0.1814 -1.1016 +35125TIP3 H215439 9.908 9.442 19.934 0.2862 0.7034 -0.4974 +35126TIP3 OH215440 3.218 8.046 21.079 0.1127 -0.2205 0.1123 +35126TIP3 H115441 3.186 8.079 21.163 0.7535 0.4881 0.0902 +35126TIP3 H215442 3.237 8.125 21.028 -3.2250 -0.5517 -1.9110 +35127TIP3 OH215443 9.069 1.461 21.094 -0.2587 -0.3490 0.7898 +35127TIP3 H115444 9.055 1.539 21.041 -0.0736 -1.0364 -0.3118 +35127TIP3 H215445 9.164 1.459 21.109 -0.3032 -0.1884 1.1100 +35128TIP3 OH215446 4.839 2.286 0.617 0.4984 -0.7731 0.9128 +35128TIP3 H115447 4.775 2.216 0.601 1.1946 -1.4348 0.9483 +35128TIP3 H215448 4.840 2.337 0.536 -0.2059 -0.6448 0.9800 +35129TIP3 OH215449 10.692 1.244 18.676 -0.0156 0.2513 0.2297 +35129TIP3 H115450 10.688 1.171 18.738 0.3293 -0.2478 -0.3308 +35129TIP3 H215451 10.630 1.220 18.607 -0.5416 0.8965 0.4622 +35130TIP3 OH215452 2.512 1.579 0.414 -0.0685 -0.3635 -1.1715 +35130TIP3 H115453 2.425 1.541 0.431 0.6668 -3.0744 -2.7512 +35130TIP3 H215454 2.518 1.581 0.318 1.4863 0.1112 -1.0825 +35131TIP3 OH215455 10.010 5.922 18.929 -0.0905 -0.5404 0.3777 +35131TIP3 H115456 9.926 5.963 18.949 -0.8266 -1.6260 -0.3606 +35131TIP3 H215457 9.988 5.855 18.865 1.5858 0.2266 -1.0643 +35132TIP3 OH215458 6.133 6.656 3.677 -0.5184 -0.1711 -0.1445 +35132TIP3 H115459 6.110 6.722 3.743 0.3230 1.3001 -1.2469 +35132TIP3 H215460 6.083 6.682 3.599 -0.4036 -1.0350 -0.5197 +35133TIP3 OH215461 7.772 9.522 0.213 0.3339 0.4185 0.7817 +35133TIP3 H115462 7.755 9.525 0.307 -0.1384 1.3826 0.6759 +35133TIP3 H215463 7.736 9.604 0.180 1.5184 0.6110 -0.0713 +35134TIP3 OH215464 11.027 5.962 22.384 -0.0290 0.2480 0.3113 +35134TIP3 H115465 11.117 5.988 22.406 -0.3105 3.1671 -1.4166 +35134TIP3 H215466 11.005 6.017 22.308 -2.7836 -1.4514 -0.2405 +35135TIP3 OH215467 1.375 1.024 19.648 0.7849 -0.1277 -0.1183 +35135TIP3 H115468 1.363 1.072 19.566 2.3558 0.9496 0.2439 +35135TIP3 H215469 1.295 0.971 19.656 0.3943 0.0740 -2.0935 +35136TIP3 OH215470 3.625 11.218 21.366 0.2767 -0.1548 -0.1342 +35136TIP3 H115471 3.700 11.247 21.419 -0.0377 0.8471 -0.2024 +35136TIP3 H215472 3.661 11.206 21.278 0.2767 0.8037 -0.2785 +35137TIP3 OH215473 11.123 4.782 20.025 -0.2990 -0.1500 0.3443 +35137TIP3 H115474 11.195 4.817 19.973 -1.2217 0.2475 -0.6990 +35137TIP3 H215475 11.044 4.819 19.986 -1.1478 -1.3325 0.8628 +35138TIP3 OH215476 6.381 6.931 21.599 0.3115 -0.1420 0.0344 +35138TIP3 H115477 6.438 6.986 21.653 -0.3989 0.2254 0.4257 +35138TIP3 H215478 6.316 6.896 21.661 1.5741 -2.5913 0.0789 +35139TIP3 OH215479 6.957 0.933 18.745 0.0452 -0.6945 -0.0987 +35139TIP3 H115480 7.042 0.973 18.765 -0.1449 -1.4863 2.8822 +35139TIP3 H215481 6.977 0.842 18.727 -0.0855 -0.7155 -0.1348 +35140TIP3 OH215482 4.229 2.383 3.839 -0.6724 0.0227 -0.3246 +35140TIP3 H115483 4.273 2.313 3.792 -0.5248 0.0480 -0.2250 +35140TIP3 H215484 4.168 2.338 3.898 -0.9592 -0.0039 -0.6419 +35141TIP3 OH215485 0.881 1.958 3.417 0.2192 0.6894 0.4779 +35141TIP3 H115486 0.953 1.907 3.379 1.2630 1.2337 1.6446 +35141TIP3 H215487 0.857 1.909 3.496 -0.3195 0.8148 0.3967 +35142TIP3 OH215488 2.701 1.159 19.678 0.1495 -0.3523 -0.2396 +35142TIP3 H115489 2.713 1.254 19.676 2.3187 -0.5803 -1.6297 +35142TIP3 H215490 2.628 1.142 19.619 0.5198 0.3814 -0.9205 +35143TIP3 OH215491 5.735 1.722 3.847 0.7874 -0.0033 -0.5664 +35143TIP3 H115492 5.647 1.742 3.816 1.1538 0.5089 -1.3039 +35143TIP3 H215493 5.728 1.635 3.885 -0.2528 0.4131 0.2574 +35144TIP3 OH215494 9.828 10.741 2.782 0.2095 0.2029 0.1027 +35144TIP3 H115495 9.763 10.730 2.712 -1.4458 -0.7565 1.7037 +35144TIP3 H215496 9.842 10.653 2.816 -0.0934 0.8022 1.8731 +35145TIP3 OH215497 11.054 9.683 20.479 -0.1969 0.2499 -0.5795 +35145TIP3 H115498 10.968 9.642 20.477 0.4621 -1.1928 -1.1203 +35145TIP3 H215499 11.049 9.748 20.550 -1.7101 0.2022 -0.6230 +35146TIP3 OH215500 0.120 11.366 1.647 -0.0792 -0.3285 -0.7578 +35146TIP3 H115501 0.213 11.382 1.634 0.2534 -1.7383 -0.3057 +35146TIP3 H215502 0.106 11.371 1.741 0.0301 -2.3365 -0.5868 +35147TIP3 OH215503 1.587 1.390 2.871 0.1622 -0.1774 0.0740 +35147TIP3 H115504 1.533 1.432 2.938 -0.6280 0.6887 -1.0472 +35147TIP3 H215505 1.659 1.451 2.856 -0.1762 0.0850 -0.5135 +35148TIP3 OH215506 3.525 2.565 19.312 0.4317 0.5414 0.2915 +35148TIP3 H115507 3.543 2.588 19.221 0.2192 0.4511 0.2244 +35148TIP3 H215508 3.574 2.629 19.364 0.8344 0.3799 0.1164 +35149TIP3 OH215509 5.781 1.888 19.279 0.1627 0.1040 0.1713 +35149TIP3 H115510 5.808 1.891 19.187 0.5167 0.4768 0.2844 +35149TIP3 H215511 5.757 1.797 19.293 1.7708 -0.3551 0.1711 +35150TIP3 OH215512 1.121 5.417 21.427 0.6062 -0.0433 0.5435 +35150TIP3 H115513 1.204 5.390 21.467 -0.0212 -3.7572 -0.3204 +35150TIP3 H215514 1.143 5.495 21.375 3.4314 -0.6595 0.6954 +35151TIP3 OH215515 8.401 7.919 3.733 -0.3548 -0.3298 -0.0964 +35151TIP3 H115516 8.476 7.869 3.701 -0.3778 -0.0164 -0.6598 +35151TIP3 H215517 8.356 7.949 3.653 -0.5828 0.2166 0.2285 +35152TIP3 OH215518 4.628 4.534 2.063 -0.8701 -0.3155 0.1715 +35152TIP3 H115519 4.562 4.570 2.122 -1.7867 -2.4706 0.5983 +35152TIP3 H215520 4.632 4.595 1.990 -0.5016 1.8467 1.9237 +35153TIP3 OH215521 2.700 1.816 20.754 -0.0527 0.5561 0.0037 +35153TIP3 H115522 2.780 1.824 20.804 -0.9435 -2.5939 2.2510 +35153TIP3 H215523 2.718 1.746 20.690 -0.2306 1.6628 -1.3016 +35154TIP3 OH215524 0.131 1.248 0.780 0.5481 0.4864 0.3199 +35154TIP3 H115525 0.060 1.307 0.753 0.5928 0.4910 0.2129 +35154TIP3 H215526 0.137 1.183 0.709 0.1646 0.0608 0.6700 +35155TIP3 OH215527 7.768 4.189 19.366 -0.5752 0.2710 -1.1795 +35155TIP3 H115528 7.763 4.250 19.293 -0.2279 0.3854 -1.1083 +35155TIP3 H215529 7.710 4.228 19.433 -1.8663 -0.4546 -1.8322 +35156TIP3 OH215530 3.764 10.398 1.091 -0.2667 -0.0948 0.7670 +35156TIP3 H115531 3.776 10.467 1.156 1.0576 0.1797 0.2508 +35156TIP3 H215532 3.810 10.323 1.129 1.9588 0.5317 -0.5547 +35157TIP3 OH215533 10.120 8.380 3.027 0.3668 0.4861 -0.6962 +35157TIP3 H115534 10.210 8.356 3.006 -0.1590 -1.8206 -0.5556 +35157TIP3 H215535 10.125 8.413 3.117 0.8051 -1.8261 0.2098 +35158TIP3 OH215536 7.416 3.713 20.062 0.2608 -0.5488 0.5804 +35158TIP3 H115537 7.479 3.760 20.007 -1.0400 -0.2529 -0.7363 +35158TIP3 H215538 7.356 3.672 19.999 -0.8820 -0.7698 1.7753 +35159TIP3 OH215539 0.836 4.818 19.383 -0.1486 -0.3053 -0.0078 +35159TIP3 H115540 0.859 4.909 19.363 0.6889 -0.6882 -0.8411 +35159TIP3 H215541 0.829 4.816 19.479 0.1880 0.5510 0.0486 +35160TIP3 OH215542 10.659 6.292 21.076 0.3702 -0.0694 -0.3013 +35160TIP3 H115543 10.705 6.260 20.999 2.4804 -0.5039 1.0611 +35160TIP3 H215544 10.714 6.266 21.150 -0.0731 2.8183 1.2104 +35161TIP3 OH215545 9.465 0.959 20.268 0.0623 0.4007 -0.2696 +35161TIP3 H115546 9.524 0.995 20.201 -1.1533 0.9692 -1.0869 +35161TIP3 H215547 9.388 1.015 20.264 0.8058 1.9430 3.2665 +35162TIP3 OH215548 9.776 5.950 22.355 -0.5475 -0.1541 -0.3651 +35162TIP3 H115549 9.814 6.004 22.425 -0.2802 -0.0344 -0.5977 +35162TIP3 H215550 9.703 6.001 22.321 1.6678 1.6612 -2.8373 +35163TIP3 OH215551 1.041 2.331 2.939 -0.7414 -0.0451 0.0249 +35163TIP3 H115552 1.003 2.244 2.948 -0.6161 -0.4087 -2.2306 +35163TIP3 H215553 0.976 2.390 2.978 -1.4211 -1.0453 0.4389 +35164TIP3 OH215554 9.897 1.500 2.618 0.6045 -0.2606 0.2763 +35164TIP3 H115555 9.940 1.478 2.535 0.6730 0.5265 0.0974 +35164TIP3 H215556 9.947 1.574 2.652 1.8055 -1.7739 2.0053 +35165TIP3 OH215557 3.114 9.824 19.295 0.7106 -0.0906 -0.0983 +35165TIP3 H115558 3.203 9.849 19.270 0.0604 0.2395 -2.2776 +35165TIP3 H215559 3.125 9.778 19.378 2.9918 -0.6475 -0.6339 +35166TIP3 OH215560 7.585 1.042 20.250 -0.3680 0.5126 0.3697 +35166TIP3 H115561 7.549 0.995 20.174 0.9079 0.8216 -0.4523 +35166TIP3 H215562 7.634 0.976 20.298 1.7570 1.0146 -0.9991 +35167TIP3 OH215563 3.155 3.700 20.051 0.3217 -0.0502 -0.0119 +35167TIP3 H115564 3.176 3.792 20.063 1.0726 -0.2966 0.6727 +35167TIP3 H215565 3.081 3.684 20.110 -0.2407 0.2667 -0.6314 +35168TIP3 OH215566 7.397 3.300 0.744 -0.3987 -0.0392 -0.3865 +35168TIP3 H115567 7.382 3.309 0.838 -0.9839 -2.4950 -0.1829 +35168TIP3 H215568 7.329 3.353 0.703 -0.1984 0.9749 0.5668 +35169TIP3 OH215569 3.461 11.235 18.843 -0.0949 0.1974 0.1153 +35169TIP3 H115570 3.393 11.169 18.834 0.1923 -0.3597 1.7238 +35169TIP3 H215571 3.474 11.268 18.754 -0.7441 -1.3843 -0.6045 +35170TIP3 OH215572 2.572 1.675 21.726 -0.3568 -0.6600 -0.1705 +35170TIP3 H115573 2.595 1.663 21.818 0.5220 0.1833 -0.2652 +35170TIP3 H215574 2.582 1.769 21.710 -2.0800 -0.5380 -0.7286 +35171TIP3 OH215575 3.480 11.205 20.764 0.0563 0.3583 -0.4648 +35171TIP3 H115576 3.471 11.199 20.859 -1.0204 -0.9489 -0.6184 +35171TIP3 H215577 3.540 11.134 20.741 -0.8408 -0.2799 -0.8869 +35172TIP3 OH215578 10.979 2.573 3.035 -0.4477 0.3025 -0.2718 +35172TIP3 H115579 10.909 2.618 2.988 -0.5320 0.7854 0.3105 +35172TIP3 H215580 10.937 2.536 3.112 0.0261 1.0198 0.3399 +35173TIP3 OH215581 7.500 10.984 19.114 -0.5400 -0.3550 -0.2993 +35173TIP3 H115582 7.535 10.927 19.045 2.2420 1.1150 -0.2586 +35173TIP3 H215583 7.414 11.011 19.082 1.2047 1.5011 -4.0637 +35174TIP3 OH215584 1.288 10.796 18.565 0.0398 0.0501 0.0188 +35174TIP3 H115585 1.207 10.819 18.518 1.1181 1.3531 -1.3201 +35174TIP3 H215586 1.288 10.853 18.642 0.5985 1.5252 -1.0226 +35175TIP3 OH215587 11.142 11.555 2.344 -0.0936 0.0407 0.2273 +35175TIP3 H115588 11.090 11.620 2.297 -1.3284 0.3691 1.9220 +35175TIP3 H215589 11.098 11.472 2.325 -1.2136 0.2971 1.5205 +35176TIP3 OH215590 0.028 3.311 2.847 -0.3624 0.2317 0.1423 +35176TIP3 H115591 0.060 3.400 2.859 -1.3663 0.6349 -0.0909 +35176TIP3 H215592 0.106 3.261 2.822 0.1253 1.1227 -0.1798 +35177TIP3 OH215593 0.831 9.255 2.026 -0.0017 -0.1310 -0.1389 +35177TIP3 H115594 0.765 9.191 2.000 -0.7229 -0.1191 1.5484 +35177TIP3 H215595 0.805 9.336 1.982 -0.3929 -0.4298 -0.4671 +35178TIP3 OH215596 1.993 0.572 18.425 -0.2183 -0.7076 -0.0249 +35178TIP3 H115597 2.043 0.653 18.439 0.2163 -0.9452 -0.1871 +35178TIP3 H215598 1.905 0.602 18.404 0.3779 -0.2155 -2.0136 +35179TIP3 OH215599 6.156 2.076 22.216 -0.0156 0.2487 0.0023 +35179TIP3 H115600 6.091 2.144 22.199 -1.0253 -0.6638 0.1332 +35179TIP3 H215601 6.172 2.036 22.131 -0.1363 0.0202 0.0869 +35180TIP3 OH215602 6.824 10.962 20.464 0.0737 0.3307 -0.5056 +35180TIP3 H115603 6.801 10.950 20.373 -0.8468 0.5922 -0.3150 +35180TIP3 H215604 6.741 10.978 20.509 0.5069 0.2026 0.3793 +35181TIP3 OH215605 10.469 9.600 22.115 0.0339 -0.0789 -0.2052 +35181TIP3 H115606 10.467 9.534 22.045 -1.4256 -2.8307 2.1765 +35181TIP3 H215607 10.386 9.647 22.106 -0.9785 -1.6187 0.5947 +35182TIP3 OH215608 3.797 4.959 19.922 -0.1133 0.4174 0.0905 +35182TIP3 H115609 3.717 4.907 19.926 0.1710 0.0007 3.4351 +35182TIP3 H215610 3.866 4.895 19.901 -0.1767 0.0029 1.0971 +35183TIP3 OH215611 6.897 7.040 22.048 0.4573 0.1498 0.1673 +35183TIP3 H115612 6.945 7.021 22.129 2.4532 0.7003 -0.8291 +35183TIP3 H215613 6.964 7.041 21.980 -1.3548 -1.6233 -1.7620 +35184TIP3 OH215614 6.641 7.402 4.103 0.0162 -0.1176 0.3570 +35184TIP3 H115615 6.620 7.350 4.180 1.1964 -0.8233 0.2317 +35184TIP3 H215616 6.736 7.392 4.092 -0.0645 0.2922 -0.9495 +35185TIP3 OH215617 5.113 1.352 1.249 0.0323 0.3550 -0.2254 +35185TIP3 H115618 5.106 1.281 1.313 0.1905 1.9087 1.6233 +35185TIP3 H215619 5.204 1.350 1.221 0.1342 0.0629 0.1134 +35186TIP3 OH215620 3.164 9.537 18.912 -0.1793 -0.1299 -0.1913 +35186TIP3 H115621 3.134 9.524 19.002 -0.6171 0.6554 -0.2128 +35186TIP3 H215622 3.131 9.460 18.865 0.1784 -0.6206 0.3438 +35187TIP3 OH215623 9.644 6.975 2.459 0.2372 -0.1714 -0.8577 +35187TIP3 H115624 9.626 6.948 2.369 0.1760 -0.0453 -0.8836 +35187TIP3 H215625 9.683 7.062 2.451 -1.3748 0.6036 -0.6814 +35188TIP3 OH215626 2.422 10.501 22.400 -0.2069 0.1905 0.1123 +35188TIP3 H115627 2.514 10.475 22.401 -0.4067 -0.5895 -1.0400 +35188TIP3 H215628 2.397 10.500 22.308 -0.9749 1.8669 0.2629 +35189TIP3 OH215629 5.290 7.646 0.029 -0.2611 0.7382 -0.2947 +35189TIP3 H115630 5.217 7.623 0.086 0.4550 -0.7743 0.0782 +35189TIP3 H215631 5.336 7.563 0.014 0.2206 1.2934 -2.1801 +35190TIP3 OH215632 3.818 3.551 21.431 0.2474 0.0583 0.4988 +35190TIP3 H115633 3.788 3.507 21.351 1.0085 -2.4177 1.4722 +35190TIP3 H215634 3.743 3.544 21.491 0.6012 -0.5688 0.8807 +35191TIP3 OH215635 0.639 11.500 22.429 -0.2630 -0.2952 -0.3945 +35191TIP3 H115636 0.666 11.559 22.499 0.2504 0.2767 -1.0544 +35191TIP3 H215637 0.671 11.414 22.457 2.2887 0.3249 -1.0781 +35192TIP3 OH215638 6.689 10.259 21.560 -0.0589 -0.2468 0.7216 +35192TIP3 H115639 6.636 10.282 21.483 -1.7276 -0.1997 1.8410 +35192TIP3 H215640 6.691 10.338 21.613 0.4173 -0.5162 1.1163 +35193TIP3 OH215641 9.778 6.094 0.321 0.3146 -0.3493 -0.3536 +35193TIP3 H115642 9.728 6.041 0.384 -0.8489 0.5066 -0.5393 +35193TIP3 H215643 9.754 6.184 0.341 0.8968 0.0079 -1.2319 +35194TIP3 OH215644 10.270 4.927 3.057 0.3670 -0.2325 0.3117 +35194TIP3 H115645 10.284 4.909 3.149 -1.3176 -0.2797 0.5928 +35194TIP3 H215646 10.176 4.914 3.044 0.6224 -0.5387 -1.4820 +35195TIP3 OH215647 2.700 6.743 1.779 -0.0513 0.6116 0.2304 +35195TIP3 H115648 2.777 6.686 1.775 -1.0091 -0.6884 -0.2399 +35195TIP3 H215649 2.648 6.720 1.702 -0.6642 1.8546 0.2431 +35196TIP3 OH215650 4.912 6.630 20.253 0.1787 -0.5766 -0.2839 +35196TIP3 H115651 4.890 6.597 20.166 0.9406 0.2061 -0.7829 +35196TIP3 H215652 4.834 6.677 20.282 0.0580 -0.5168 -0.7058 +35197TIP3 OH215653 6.584 8.116 1.139 -0.2719 -0.3865 0.5083 +35197TIP3 H115654 6.552 8.062 1.067 -0.2793 0.6341 -0.2604 +35197TIP3 H215655 6.647 8.176 1.100 2.1696 -1.9012 1.8821 +35198TIP3 OH215656 9.394 1.814 0.870 0.2415 -0.7139 -0.1827 +35198TIP3 H115657 9.298 1.809 0.874 0.1010 1.6918 1.1272 +35198TIP3 H215658 9.421 1.727 0.840 -2.3453 -1.3950 -0.7874 +35199TIP3 OH215659 11.238 7.245 20.078 -0.5044 -0.0337 0.1890 +35199TIP3 H115660 11.156 7.292 20.092 0.2693 1.0742 1.1346 +35199TIP3 H215661 11.302 7.290 20.134 0.8089 -0.7230 -0.7126 +35200TIP3 OH215662 10.300 10.659 0.616 0.2170 -0.1082 -0.3111 +35200TIP3 H115663 10.371 10.614 0.571 0.0375 0.0108 -0.7216 +35200TIP3 H215664 10.221 10.633 0.567 -0.0927 -0.6952 0.4783 +35201TIP3 OH215665 6.348 4.054 19.561 0.0634 0.0010 -0.1556 +35201TIP3 H115666 6.346 4.149 19.554 -1.4043 0.0058 -0.0348 +35201TIP3 H215667 6.417 4.036 19.625 2.1458 0.8120 -2.0234 +35202TIP3 OH215668 4.138 6.613 3.716 0.0409 0.4182 -0.0459 +35202TIP3 H115669 4.219 6.564 3.704 0.6753 1.4617 -0.0854 +35202TIP3 H215670 4.118 6.648 3.629 0.2564 1.2291 0.2187 +35203TIP3 OH215671 4.467 0.478 20.464 0.1460 0.0079 -0.2477 +35203TIP3 H115672 4.452 0.494 20.371 1.2867 0.8770 -0.3026 +35203TIP3 H215673 4.424 0.552 20.508 -0.3079 -0.3503 -0.0833 +35204TIP3 OH215674 7.393 8.421 22.097 -0.0286 0.4645 0.2650 +35204TIP3 H115675 7.355 8.385 22.017 0.5290 2.0845 -0.7971 +35204TIP3 H215676 7.359 8.511 22.100 -2.4947 -0.4009 3.5318 +35205TIP3 OH215677 11.222 2.239 19.234 -0.7895 -0.3063 -0.0764 +35205TIP3 H115678 11.172 2.206 19.309 -0.7439 -1.2267 -0.4427 +35205TIP3 H215679 11.307 2.196 19.241 -0.5425 0.1430 -0.2706 +35206TIP3 OH215680 4.568 0.680 0.548 -0.2381 -0.1402 0.2998 +35206TIP3 H115681 4.555 0.775 0.545 -1.1084 -0.2748 -0.4286 +35206TIP3 H215682 4.592 0.656 0.459 -3.4696 -1.0511 -0.4542 +35207TIP3 OH215683 9.870 9.471 20.640 0.2982 0.4949 -0.0245 +35207TIP3 H115684 9.937 9.536 20.619 -0.2843 0.7982 -1.0551 +35207TIP3 H215685 9.901 9.391 20.597 -0.4570 0.8896 -1.3784 +35208TIP3 OH215686 1.308 7.269 19.138 -0.0132 -0.4937 -0.2013 +35208TIP3 H115687 1.352 7.354 19.136 0.0448 -0.5293 -2.6343 +35208TIP3 H215688 1.220 7.286 19.105 0.5654 -1.6185 -2.5127 +35209TIP3 OH215689 8.642 10.550 20.297 -0.0207 0.0250 0.3222 +35209TIP3 H115690 8.650 10.505 20.381 -1.5279 0.3325 0.6578 +35209TIP3 H215691 8.600 10.486 20.239 -1.4972 0.7050 0.5966 +35210TIP3 OH215692 8.920 7.053 3.353 -0.4641 -0.7418 0.0101 +35210TIP3 H115693 8.990 6.988 3.345 0.0992 -0.0406 -0.9598 +35210TIP3 H215694 8.853 7.024 3.291 -0.7734 -1.0715 0.4893 +35211TIP3 OH215695 2.857 11.403 2.540 -0.0155 -0.2641 -0.2172 +35211TIP3 H115696 2.911 11.452 2.478 -0.8518 0.1742 -0.6232 +35211TIP3 H215697 2.919 11.347 2.587 0.6318 -0.7284 -1.5489 +35212TIP3 OH215698 2.743 9.828 19.589 1.4427 -0.6797 -0.0034 +35212TIP3 H115699 2.693 9.801 19.512 0.2641 -0.9921 0.8305 +35212TIP3 H215700 2.784 9.747 19.621 2.1107 -0.5107 -0.4124 +35213TIP3 OH215701 8.682 11.028 1.928 -0.3791 -0.4254 0.2625 +35213TIP3 H115702 8.767 10.995 1.899 1.2367 1.0321 2.9231 +35213TIP3 H215703 8.681 11.012 2.022 -1.8452 2.0917 0.7517 +35214TIP3 OH215704 5.461 9.783 21.241 0.0708 -0.3463 -0.2137 +35214TIP3 H115705 5.427 9.733 21.315 0.8489 0.5126 0.7576 +35214TIP3 H215706 5.556 9.773 21.246 0.3579 2.0743 0.7089 +35215TIP3 OH215707 11.082 0.913 2.181 -0.0136 -0.8041 0.1494 +35215TIP3 H115708 11.007 0.936 2.127 0.6788 -0.6888 -0.7937 +35215TIP3 H215709 11.140 0.863 2.123 1.4255 0.5576 0.3366 +35216TIP3 OH215710 2.218 -0.002 19.281 -0.0940 0.3704 0.2631 +35216TIP3 H115711 2.133 0.038 19.301 -1.7110 -1.7030 -1.9060 +35216TIP3 H215712 2.252 0.049 19.208 -0.1428 0.3554 0.2311 +35217TIP3 OH215713 1.727 0.717 18.388 0.4361 -0.7550 0.1499 +35217TIP3 H115714 1.779 0.777 18.442 1.5493 -1.1238 -0.4938 +35217TIP3 H215715 1.708 0.643 18.446 2.3819 -1.5614 -0.1761 +35218TIP3 OH215716 0.646 9.354 18.388 -0.0431 -0.5674 -0.5051 +35218TIP3 H115717 0.719 9.391 18.438 -0.9354 -1.1884 1.3670 +35218TIP3 H215718 0.589 9.428 18.371 0.6233 -0.2183 -1.2781 +35219TIP3 OH215719 2.295 1.496 19.637 0.1624 -0.2721 -0.7668 +35219TIP3 H115720 2.301 1.401 19.622 0.0583 -0.1482 -1.6133 +35219TIP3 H215721 2.376 1.518 19.684 -0.5023 -1.0237 0.8334 +35220TIP3 OH215722 1.343 8.057 1.127 -0.1477 -0.2003 -0.1245 +35220TIP3 H115723 1.413 8.121 1.134 -1.2146 1.0253 -0.3467 +35220TIP3 H215724 1.376 7.980 1.174 1.0816 0.5732 0.3177 +35221TIP3 OH215725 8.424 0.301 21.891 -0.2479 0.4867 -0.4625 +35221TIP3 H115726 8.464 0.299 21.804 0.6452 0.4013 -0.0653 +35221TIP3 H215727 8.461 0.224 21.936 0.5275 1.3992 0.5049 +35222TIP3 OH215728 1.297 3.544 20.332 0.0610 -0.2875 0.5486 +35222TIP3 H115729 1.320 3.454 20.355 1.9769 0.0836 0.2963 +35222TIP3 H215730 1.202 3.547 20.338 -0.1684 -2.6886 -0.8064 +35223TIP3 OH215731 8.546 3.864 22.240 0.1204 -0.1821 0.4183 +35223TIP3 H115732 8.587 3.946 22.213 0.6044 -0.7657 -0.6862 +35223TIP3 H215733 8.462 3.891 22.278 0.1339 0.7996 -0.1989 +35224TIP3 OH215734 3.000 3.323 0.390 -0.0361 -0.1699 -0.4585 +35224TIP3 H115735 2.972 3.413 0.373 1.2261 0.7978 2.0831 +35224TIP3 H215736 3.026 3.290 0.304 -1.5129 1.4932 -1.6283 +35225TIP3 OH215737 3.889 5.822 2.493 -0.6379 -0.4078 0.0015 +35225TIP3 H115738 3.805 5.862 2.472 -0.8441 0.5124 2.1946 +35225TIP3 H215739 3.871 5.728 2.499 -1.0315 -0.4404 -1.4957 +35226TIP3 OH215740 9.250 9.255 0.907 0.1627 -0.3313 -0.0931 +35226TIP3 H115741 9.225 9.320 0.842 -0.0825 0.0150 0.3380 +35226TIP3 H215742 9.330 9.289 0.946 -0.2976 0.0293 0.5590 +35227TIP3 OH215743 9.902 4.088 3.129 -0.2261 -0.1550 0.3702 +35227TIP3 H115744 9.955 4.028 3.077 -0.5122 -0.8251 0.8398 +35227TIP3 H215745 9.964 4.125 3.193 0.1128 0.6310 -0.4002 +35228TIP3 OH215746 1.068 6.055 22.188 -0.2394 -0.3674 0.2145 +35228TIP3 H115747 1.152 6.071 22.145 -0.0160 -1.5537 0.1624 +35228TIP3 H215748 1.054 6.132 22.244 1.2472 -0.4722 0.7878 +35229TIP3 OH215749 0.349 8.930 20.026 0.2775 -0.4873 0.3102 +35229TIP3 H115750 0.274 8.976 20.063 0.6031 -0.5870 1.1040 +35229TIP3 H215751 0.413 9.000 20.007 -0.5720 -0.2038 -1.8125 +35230TIP3 OH215752 10.531 4.904 19.315 -0.1873 -0.4181 -0.0789 +35230TIP3 H115753 10.557 4.937 19.401 0.6308 -1.5436 0.1272 +35230TIP3 H215754 10.567 4.968 19.254 -2.0506 1.2054 0.4388 +35231TIP3 OH215755 10.549 11.594 21.700 0.0331 0.0378 -0.0963 +35231TIP3 H115756 10.502 11.511 21.714 -3.7945 1.9206 -0.5044 +35231TIP3 H215757 10.577 11.590 21.609 -1.9880 -0.0290 -0.7582 +35232TIP3 OH215758 8.345 2.772 21.677 -0.0962 -0.2293 -0.2248 +35232TIP3 H115759 8.279 2.732 21.733 0.3188 -2.4265 -1.2158 +35232TIP3 H215760 8.428 2.741 21.711 0.1705 -1.5941 -1.9514 +35233TIP3 OH215761 7.584 1.289 22.339 -0.3441 -0.6916 -0.9633 +35233TIP3 H115762 7.516 1.260 22.400 0.9567 -0.5714 0.6210 +35233TIP3 H215763 7.567 1.382 22.325 -0.5288 -0.6744 -0.6094 +35234TIP3 OH215764 1.080 9.569 20.057 0.1802 -0.3508 -0.1472 +35234TIP3 H115765 1.125 9.560 19.973 0.3622 -2.0585 0.0794 +35234TIP3 H215766 1.148 9.550 20.122 -0.2910 -0.4795 0.3139 +35235TIP3 OH215767 4.512 2.716 1.996 0.2180 -0.5500 0.7021 +35235TIP3 H115768 4.586 2.776 2.009 1.1707 -1.2013 -1.2447 +35235TIP3 H215769 4.541 2.635 2.038 0.2892 -0.5785 0.5997 +35236TIP3 OH215770 7.671 1.414 1.217 0.2358 0.0801 -0.1587 +35236TIP3 H115771 7.707 1.335 1.177 0.5111 0.1638 -0.0780 +35236TIP3 H215772 7.577 1.398 1.221 0.2136 0.0221 -0.7411 +35237TIP3 OH215773 8.006 3.443 2.633 0.3981 0.4274 -0.3289 +35237TIP3 H115774 8.094 3.420 2.663 -0.0518 -0.0577 0.6911 +35237TIP3 H215775 7.954 3.446 2.713 -0.7958 -0.5766 -1.0291 +35238TIP3 OH215776 2.801 8.298 21.028 0.1193 -0.5356 0.0877 +35238TIP3 H115777 2.869 8.232 21.041 -1.2464 -1.9078 0.6853 +35238TIP3 H215778 2.803 8.351 21.108 -1.3282 -2.3649 1.4276 +35239TIP3 OH215779 5.838 3.352 0.939 -0.5011 -0.1783 0.2049 +35239TIP3 H115780 5.744 3.367 0.930 -0.5023 -0.1936 0.1914 +35239TIP3 H215781 5.876 3.439 0.942 -0.6451 -0.1371 1.5620 +35240TIP3 OH215782 11.258 8.647 3.709 -0.2611 -0.2961 0.1634 +35240TIP3 H115783 11.191 8.707 3.677 1.1117 1.7981 0.9760 +35240TIP3 H215784 11.226 8.618 3.794 -0.0499 0.9366 0.6873 +35241TIP3 OH215785 1.858 1.420 3.105 0.1829 0.1927 -0.2235 +35241TIP3 H115786 1.775 1.462 3.128 1.7681 2.4135 1.9380 +35241TIP3 H215787 1.864 1.346 3.166 -1.1424 -1.3783 -1.8913 +35242TIP3 OH215788 10.669 8.759 2.628 -0.0562 -1.1079 0.2183 +35242TIP3 H115789 10.584 8.787 2.662 0.4551 -0.4594 1.0078 +35242TIP3 H215790 10.673 8.665 2.647 -0.6687 -1.1814 0.0020 +35243TIP3 OH215791 2.582 4.281 0.059 0.4285 0.5088 -0.2737 +35243TIP3 H115792 2.632 4.200 0.069 -0.5407 -0.2751 -1.4101 +35243TIP3 H215793 2.491 4.252 0.053 0.1230 1.5967 -1.4311 +35244TIP3 OH215794 2.878 4.210 1.338 -0.7652 -0.0191 -0.4579 +35244TIP3 H115795 2.852 4.193 1.428 0.0971 -1.2836 -0.4081 +35244TIP3 H215796 2.906 4.301 1.337 -2.4213 0.5367 0.1235 +35245TIP3 OH215797 9.907 2.610 1.436 0.1901 -0.1840 0.3178 +35245TIP3 H115798 9.871 2.528 1.400 2.8186 -0.1581 -2.7360 +35245TIP3 H215799 9.852 2.679 1.397 0.2808 -0.3550 -0.1222 +35246TIP3 OH215800 0.933 3.722 2.610 0.1144 0.1171 -0.3641 +35246TIP3 H115801 0.986 3.664 2.665 -1.7117 0.7951 2.2851 +35246TIP3 H215802 0.962 3.702 2.521 2.9519 -1.3429 0.7439 +35247TIP3 OH215803 4.040 1.304 18.736 0.9812 -0.4374 -0.0695 +35247TIP3 H115804 3.985 1.228 18.754 2.6167 -1.7567 -0.3781 +35247TIP3 H215805 4.038 1.355 18.817 0.3343 -1.1174 0.3535 +35248TIP3 OH215806 -0.030 9.649 0.422 0.4475 -0.1094 -0.1742 +35248TIP3 H115807 0.029 9.704 0.473 0.7633 1.2915 -1.9475 +35248TIP3 H215808 0.019 9.569 0.406 1.1968 0.3407 -0.1724 +35249TIP3 OH215809 5.828 3.493 21.305 0.6837 0.1881 0.3431 +35249TIP3 H115810 5.776 3.540 21.369 0.7030 1.5106 -0.5737 +35249TIP3 H215811 5.778 3.414 21.285 -0.3265 0.7926 0.4494 +35250TIP3 OH215812 0.514 0.899 2.723 0.4723 0.1058 -0.1680 +35250TIP3 H115813 0.489 0.879 2.633 2.2002 1.7980 -1.0947 +35250TIP3 H215814 0.580 0.833 2.744 -1.0300 -1.2694 0.4986 +35251TIP3 OH215815 4.907 1.679 2.795 0.1501 0.1894 -0.0254 +35251TIP3 H115816 4.891 1.744 2.727 0.3824 -1.2285 -1.4812 +35251TIP3 H215817 4.823 1.669 2.840 -0.4540 -0.0573 -1.1918 +35252TIP3 OH215818 10.501 4.632 3.089 -0.2158 0.0231 0.0971 +35252TIP3 H115819 10.420 4.634 3.140 -0.5271 0.3986 -0.4081 +35252TIP3 H215820 10.543 4.716 3.106 0.7527 -0.7036 1.4379 +35253TIP3 OH215821 2.942 1.030 20.248 0.1065 -0.0158 0.6464 +35253TIP3 H115822 3.015 1.053 20.190 0.3839 -1.0866 0.5576 +35253TIP3 H215823 2.866 1.076 20.211 0.2660 -0.7278 -0.6098 +35254TIP3 OH215824 4.075 5.073 22.388 -0.2196 0.3763 -0.2093 +35254TIP3 H115825 4.016 5.099 22.318 -0.4261 2.0228 0.5433 +35254TIP3 H215826 4.161 5.068 22.347 -0.3291 1.3779 -0.5860 +35255TIP3 OH215827 8.432 4.550 22.364 0.3793 -0.0211 0.0884 +35255TIP3 H115828 8.372 4.483 22.331 1.1028 -1.7677 2.0628 +35255TIP3 H215829 8.518 4.508 22.364 1.3159 1.8074 -0.9515 +35256TIP3 OH215830 4.267 5.378 2.709 -0.2177 0.1084 -0.3026 +35256TIP3 H115831 4.318 5.460 2.710 -1.0292 0.6332 0.7658 +35256TIP3 H215832 4.301 5.329 2.784 -0.9879 0.3030 0.1937 +35257TIP3 OH215833 11.493 5.828 0.540 -0.4309 0.0977 -0.3268 +35257TIP3 H115834 11.475 5.762 0.607 1.8237 0.2907 0.5630 +35257TIP3 H215835 11.470 5.911 0.581 -1.5401 0.0343 -0.7861 +35258TIP3 OH215836 9.250 4.969 2.115 -0.1630 0.9037 -0.0355 +35258TIP3 H115837 9.155 4.961 2.114 -0.1984 1.1003 0.7504 +35258TIP3 H215838 9.275 4.940 2.203 0.5798 0.0600 -0.5043 +35259TIP3 OH215839 4.482 9.870 0.780 -0.4759 -0.1032 -0.0441 +35259TIP3 H115840 4.421 9.918 0.724 -0.8597 1.6416 1.7287 +35259TIP3 H215841 4.566 9.876 0.735 -0.8727 0.8238 -0.6959 +35260TIP3 OH215842 8.797 9.967 2.755 0.0250 0.1264 -0.1929 +35260TIP3 H115843 8.754 9.916 2.686 -0.9209 -0.9724 1.1644 +35260TIP3 H215844 8.842 9.902 2.808 1.3983 1.0386 -0.1931 +35261TIP3 OH215845 5.590 2.917 20.380 0.1037 -0.2342 -0.4541 +35261TIP3 H115846 5.663 2.865 20.416 -0.1421 1.3750 2.7916 +35261TIP3 H215847 5.518 2.855 20.373 0.8306 -1.1203 -0.3628 +35262TIP3 OH215848 8.368 0.942 20.275 0.2544 -0.2471 0.2404 +35262TIP3 H115849 8.279 0.950 20.239 0.5929 -0.1665 -0.6016 +35262TIP3 H215850 8.376 0.849 20.296 -0.0778 -0.2299 0.4603 +35263TIP3 OH215851 6.370 10.351 18.609 0.5669 -0.2364 -0.0033 +35263TIP3 H115852 6.384 10.267 18.565 0.6059 -0.5447 0.5910 +35263TIP3 H215853 6.307 10.331 18.678 -2.2050 0.8914 -2.0022 +35264TIP3 OH215854 1.019 0.579 0.111 0.0258 -0.2992 0.3151 +35264TIP3 H115855 1.059 0.579 0.198 0.5245 -0.1850 0.0911 +35264TIP3 H215856 1.083 0.624 0.056 -1.0496 1.2478 0.2371 +35265TIP3 OH215857 11.179 11.341 3.448 0.2752 0.6103 -0.5816 +35265TIP3 H115858 11.197 11.254 3.412 -1.1831 -0.7473 1.7082 +35265TIP3 H215859 11.193 11.331 3.543 -3.6653 1.7195 0.2759 +35266TIP3 OH215860 9.259 3.615 18.600 -0.4681 -0.2260 0.2434 +35266TIP3 H115861 9.307 3.533 18.615 -0.0992 0.2677 1.9806 +35266TIP3 H215862 9.167 3.592 18.615 -0.4806 -0.5311 -0.2659 +35267TIP3 OH215863 5.455 1.565 0.305 0.1663 -0.0828 0.1052 +35267TIP3 H115864 5.513 1.490 0.317 0.0674 -0.0191 1.0628 +35267TIP3 H215865 5.489 1.610 0.227 1.3848 -0.0528 0.6336 +35268TIP3 OH215866 9.279 8.953 2.742 0.2358 0.8250 0.1671 +35268TIP3 H115867 9.192 8.940 2.780 0.4016 0.9442 0.5933 +35268TIP3 H215868 9.262 8.983 2.653 -0.1576 0.4285 0.1010 +35269TIP3 OH215869 6.113 1.330 3.008 -0.6506 0.0305 0.1067 +35269TIP3 H115870 6.038 1.354 2.954 -0.4802 1.4495 0.4547 +35269TIP3 H215871 6.112 1.393 3.080 -0.1215 -1.0133 1.0608 +35270TIP3 OH215872 10.195 0.120 2.058 0.0267 0.7706 0.4833 +35270TIP3 H115873 10.197 0.128 2.153 0.1626 -2.7504 0.9200 +35270TIP3 H215874 10.120 0.064 2.040 0.0880 1.2443 -1.4941 +35271TIP3 OH215875 3.665 2.620 20.091 -0.4767 -0.2280 -0.2167 +35271TIP3 H115876 3.656 2.541 20.037 -0.6179 -0.6359 0.3963 +35271TIP3 H215877 3.698 2.588 20.175 -0.8818 0.3183 0.1576 +35272TIP3 OH215878 9.140 4.999 3.450 0.1342 0.3072 0.2031 +35272TIP3 H115879 9.179 5.067 3.396 0.1922 0.6387 0.6558 +35272TIP3 H215880 9.048 5.023 3.456 0.1330 0.2851 0.2739 +35273TIP3 OH215881 4.424 1.027 19.463 -0.4239 0.0263 -0.2224 +35273TIP3 H115882 4.412 0.933 19.450 0.3136 -0.0240 -0.5980 +35273TIP3 H215883 4.506 1.047 19.419 -0.8705 0.9659 -0.6514 +35274TIP3 OH215884 0.329 5.290 0.801 0.6040 0.2290 -0.0367 +35274TIP3 H115885 0.339 5.256 0.712 0.1721 0.1950 -0.0743 +35274TIP3 H215886 0.399 5.248 0.850 1.5031 1.0618 -0.5901 +35275TIP3 OH215887 10.427 8.486 0.415 -0.2892 0.6306 -0.5942 +35275TIP3 H115888 10.375 8.426 0.361 2.2531 -1.4059 -1.0045 +35275TIP3 H215889 10.453 8.556 0.355 -0.3676 0.2538 -1.0728 +35276TIP3 OH215890 6.929 1.854 21.890 0.1849 -0.0725 0.1229 +35276TIP3 H115891 6.935 1.871 21.797 -0.6802 -0.6645 -0.0552 +35276TIP3 H215892 7.016 1.875 21.924 0.2362 1.0425 -0.6564 +35277TIP3 OH215893 9.415 0.131 21.711 0.0919 -0.4675 0.1117 +35277TIP3 H115894 9.444 0.209 21.662 -0.0396 -1.1307 -1.0531 +35277TIP3 H215895 9.430 0.154 21.803 -0.8601 1.3123 -0.1409 +35278TIP3 OH215896 3.773 8.120 3.939 0.4823 -0.1275 -0.3857 +35278TIP3 H115897 3.755 8.155 3.852 -0.1582 -1.0000 -0.6072 +35278TIP3 H215898 3.705 8.056 3.955 0.4773 0.1480 0.8472 +35279TIP3 OH215899 2.478 3.232 0.313 -0.0697 -0.5939 -0.6318 +35279TIP3 H115900 2.422 3.209 0.240 -0.3960 0.5112 -0.7577 +35279TIP3 H215901 2.433 3.198 0.390 0.5131 -2.1822 -0.9667 +35280TIP3 OH215902 9.617 1.943 19.154 -0.5174 1.4955 -0.3099 +35280TIP3 H115903 9.532 1.935 19.111 -1.5495 0.5995 1.7204 +35280TIP3 H215904 9.632 2.037 19.160 -0.9336 1.6506 -1.4892 +35281TIP3 OH215905 5.481 8.021 20.073 -0.1419 -0.1437 -0.7694 +35281TIP3 H115906 5.443 8.013 20.161 2.2595 -0.0618 0.3838 +35281TIP3 H215907 5.491 8.115 20.060 -0.8475 -0.1432 -1.2984 +35282TIP3 OH215908 2.781 9.543 2.122 0.3613 -0.3663 0.8378 +35282TIP3 H115909 2.743 9.533 2.035 -0.4354 0.5878 1.0587 +35282TIP3 H215910 2.759 9.462 2.167 -1.8116 0.2935 1.0774 +35283TIP3 OH215911 5.518 6.178 18.810 -0.0021 0.0142 -0.3360 +35283TIP3 H115912 5.561 6.241 18.867 0.1949 -0.5263 0.1164 +35283TIP3 H215913 5.490 6.107 18.868 1.1715 -1.0645 -1.0436 +35284TIP3 OH215914 5.258 9.732 21.434 -0.2032 -0.1848 0.2367 +35284TIP3 H115915 5.275 9.650 21.481 1.6492 1.1783 2.1495 +35284TIP3 H215916 5.178 9.715 21.385 0.6869 -3.4745 -0.3349 +35285TIP3 OH215917 9.856 7.553 0.966 -0.3124 0.4235 -0.5914 +35285TIP3 H115918 9.917 7.512 0.905 0.9435 1.1314 0.1577 +35285TIP3 H215919 9.791 7.485 0.983 -1.1032 0.4211 -3.2109 +35286TIP3 OH215920 5.195 8.277 20.512 0.4155 0.3125 -0.3926 +35286TIP3 H115921 5.123 8.326 20.553 1.3034 2.0375 -0.7894 +35286TIP3 H215922 5.200 8.196 20.563 -0.8735 0.7830 0.5553 +35287TIP3 OH215923 11.069 2.271 20.973 -0.0391 -0.4357 -0.1682 +35287TIP3 H115924 11.005 2.208 21.007 1.1287 -1.0764 0.9195 +35287TIP3 H215925 11.021 2.319 20.905 -2.2166 0.2636 1.7251 +35288TIP3 OH215926 6.424 11.514 3.273 -0.1848 0.3094 0.4920 +35288TIP3 H115927 6.331 11.529 3.285 -0.2704 0.0976 0.1106 +35288TIP3 H215928 6.447 11.567 3.196 -0.2017 -0.4181 -0.0264 +35289TIP3 OH215929 2.387 6.524 2.440 -0.0820 0.2841 0.0504 +35289TIP3 H115930 2.407 6.438 2.402 -3.6349 -0.3015 -0.8385 +35289TIP3 H215931 2.413 6.587 2.373 -1.2009 -0.4108 -1.0807 +35290TIP3 OH215932 4.605 3.954 19.372 -0.3964 -0.3736 -0.1332 +35290TIP3 H115933 4.700 3.954 19.360 -0.3282 0.5340 0.3793 +35290TIP3 H215934 4.580 3.862 19.361 0.4018 -0.4769 -1.2802 +35291TIP3 OH215935 3.461 5.271 22.426 -0.3518 0.0822 -0.2557 +35291TIP3 H115936 3.485 5.355 22.387 -0.4198 0.0806 -0.2986 +35291TIP3 H215937 3.528 5.257 22.493 -0.8187 0.5769 0.3318 +35292TIP3 OH215938 9.915 4.744 3.538 0.2418 -0.0268 0.0516 +35292TIP3 H115939 9.968 4.707 3.608 1.0045 2.3683 0.8428 +35292TIP3 H215940 9.873 4.820 3.578 0.4549 1.2391 -1.9930 +35293TIP3 OH215941 8.950 1.293 19.929 -0.1957 -0.2535 0.1408 +35293TIP3 H115942 8.890 1.294 20.004 -0.4487 -2.0946 -0.0045 +35293TIP3 H215943 8.912 1.230 19.868 0.9276 -0.0771 -0.7724 +35294TIP3 OH215944 3.967 10.180 22.200 -0.5658 0.4311 -0.0377 +35294TIP3 H115945 4.001 10.160 22.113 -1.2930 -1.1060 -0.0050 +35294TIP3 H215946 3.907 10.108 22.219 -0.1026 0.5171 1.9051 +35295TIP3 OH215947 7.038 1.015 0.100 -0.1130 -0.1897 0.6320 +35295TIP3 H115948 7.064 0.938 0.151 -0.4778 -1.4029 -0.9158 +35295TIP3 H215949 7.052 0.989 0.008 0.5680 1.9129 0.0771 +35296TIP3 OH215950 8.794 7.638 19.696 -0.3321 -0.1741 -0.1843 +35296TIP3 H115951 8.879 7.640 19.739 -0.9370 1.8829 1.0182 +35296TIP3 H215952 8.751 7.561 19.733 -0.2372 0.6613 1.7785 +35297TIP3 OH215953 5.118 0.270 2.520 0.1650 0.2055 0.0878 +35297TIP3 H115954 5.093 0.253 2.429 -0.6067 -0.9691 0.4967 +35297TIP3 H215955 5.067 0.207 2.571 -0.3606 1.6883 1.4487 +35298TIP3 OH215956 2.002 8.471 3.050 0.0145 -0.3234 0.4831 +35298TIP3 H115957 2.095 8.489 3.063 0.4843 -0.7248 -1.8857 +35298TIP3 H215958 1.980 8.408 3.119 1.6215 -0.6144 0.7757 +35299TIP3 OH215959 1.175 4.640 20.120 -0.5556 0.0420 0.2849 +35299TIP3 H115960 1.179 4.547 20.141 0.6410 0.2538 1.0865 +35299TIP3 H215961 1.260 4.675 20.148 -0.3680 1.0845 -1.4193 +35300TIP3 OH215962 6.495 6.405 20.993 0.1289 0.3973 -0.3837 +35300TIP3 H115963 6.588 6.383 20.990 -0.3266 -1.5659 -1.2299 +35300TIP3 H215964 6.474 6.435 20.905 -0.1811 0.1579 -0.3941 +35301TIP3 OH215965 5.790 6.626 21.843 0.0570 -0.1336 0.0489 +35301TIP3 H115966 5.790 6.575 21.762 0.3083 -1.1861 0.6837 +35301TIP3 H215967 5.789 6.717 21.815 -2.8348 -0.4375 -1.1464 +35302TIP3 OH215968 3.503 4.555 20.929 -0.0239 -0.1041 0.6474 +35302TIP3 H115969 3.572 4.596 20.876 -0.5073 0.5395 0.5079 +35302TIP3 H215970 3.526 4.462 20.929 -0.1712 -0.1718 -0.9433 +35303TIP3 OH215971 4.761 8.674 19.442 -0.5212 0.5477 -0.0193 +35303TIP3 H115972 4.772 8.755 19.393 0.3830 -0.4759 -1.6201 +35303TIP3 H215973 4.848 8.654 19.475 -0.5316 -0.2419 -0.4451 +35304TIP3 OH215974 10.830 2.157 1.944 0.0785 -0.1928 0.0049 +35304TIP3 H115975 10.908 2.162 1.890 0.3265 -0.6259 0.3201 +35304TIP3 H215976 10.863 2.148 2.034 -0.3325 -0.9158 0.0885 +35305TIP3 OH215977 8.098 10.629 21.048 0.2628 0.1681 0.1814 +35305TIP3 H115978 8.173 10.680 21.078 -1.2305 2.5965 0.0632 +35305TIP3 H215979 8.050 10.689 20.991 -2.2113 -0.9811 0.9246 +35306TIP3 OH215980 8.077 2.521 19.378 -0.1724 -0.2697 0.6659 +35306TIP3 H115981 8.009 2.512 19.311 -0.7442 -0.7979 1.3157 +35306TIP3 H215982 8.096 2.432 19.406 1.7171 -0.2656 -0.3977 +35307TIP3 OH215983 0.026 3.367 2.190 -0.9857 0.8941 -0.1931 +35307TIP3 H115984 0.112 3.372 2.148 -1.5121 -1.3549 -1.6773 +35307TIP3 H215985 0.015 3.454 2.230 2.2302 1.0510 0.6760 +35308TIP3 OH215986 6.743 1.308 1.380 0.1488 -0.2088 1.0531 +35308TIP3 H115987 6.771 1.266 1.299 0.7810 0.8142 0.7171 +35308TIP3 H215988 6.808 1.282 1.445 -0.1660 -0.7487 1.1625 +35309TIP3 OH215989 9.238 0.429 0.173 -0.1147 -0.2020 0.0345 +35309TIP3 H115990 9.153 0.434 0.217 -0.7513 -1.1293 -1.0422 +35309TIP3 H215991 9.250 0.517 0.136 -0.7411 -0.1384 -0.0380 +35310TIP3 OH215992 5.357 10.789 3.383 0.2688 0.1355 -0.0852 +35310TIP3 H115993 5.326 10.861 3.328 0.3421 1.1370 1.1320 +35310TIP3 H215994 5.276 10.743 3.409 0.3310 -1.2188 -2.1272 +35311TIP3 OH215995 8.685 8.770 0.995 0.1547 0.0638 -0.6025 +35311TIP3 H115996 8.748 8.700 1.012 -0.5152 -0.4333 -0.0967 +35311TIP3 H215997 8.739 8.848 0.984 0.9069 -0.4832 -0.9710 +35312TIP3 OH215998 7.664 11.313 21.530 0.3443 -0.0893 -0.3891 +35312TIP3 H115999 7.696 11.390 21.576 -0.0162 1.0186 -1.9218 +35312TIP3 H216000 7.586 11.343 21.483 -0.9970 -1.8917 0.5306 +35313TIP3 OH216001 0.327 10.212 22.168 0.1694 -0.4967 0.2701 +35313TIP3 H116002 0.403 10.156 22.180 1.4840 1.2908 0.6407 +35313TIP3 H216003 0.341 10.256 22.084 0.0546 0.5282 0.7596 +35314TIP3 OH216004 2.313 0.610 3.031 -0.0383 -0.0720 -0.4561 +35314TIP3 H116005 2.248 0.543 3.052 -0.1575 0.2158 0.1355 +35314TIP3 H216006 2.266 0.675 2.980 -0.6912 1.0046 1.4338 +35315TIP3 OH216007 9.643 5.237 0.979 -0.1289 0.3395 -0.3051 +35315TIP3 H116008 9.554 5.265 0.955 -0.4692 -0.3955 0.0748 +35315TIP3 H216009 9.638 5.142 0.984 0.6923 0.2875 -0.2992 +35316TIP3 OH216010 8.519 9.025 20.255 0.5705 0.8779 0.2237 +35316TIP3 H116011 8.448 8.983 20.305 0.6442 0.9765 0.4110 +35316TIP3 H216012 8.585 8.956 20.245 0.2503 0.6511 -0.3506 +35317TIP3 OH216013 7.665 8.137 4.074 -0.1235 -0.3293 0.1826 +35317TIP3 H116014 7.610 8.214 4.088 -0.0887 -0.3241 0.2849 +35317TIP3 H216015 7.607 8.063 4.093 0.1783 -0.3039 1.2338 +35318TIP3 OH216016 6.085 6.983 2.078 -0.4394 0.0171 -0.1105 +35318TIP3 H116017 6.106 7.019 2.164 -2.7085 -0.3050 0.6454 +35318TIP3 H216018 6.083 7.059 2.020 -0.5888 0.4663 0.4750 +35319TIP3 OH216019 2.950 1.852 20.866 -0.1536 0.4197 0.1388 +35319TIP3 H116020 2.990 1.768 20.890 -1.8958 0.3734 3.5294 +35319TIP3 H216021 3.017 1.917 20.887 0.1764 0.0255 0.3340 +35320TIP3 OH216022 6.460 3.803 0.743 -0.0786 -0.4920 0.3269 +35320TIP3 H116023 6.487 3.734 0.682 -2.8588 -1.5621 0.1669 +35320TIP3 H216024 6.495 3.883 0.705 -0.4371 -1.3075 -1.9257 +35321TIP3 OH216025 0.058 7.757 2.151 -0.4956 0.5963 -1.0161 +35321TIP3 H116026 0.123 7.762 2.081 0.4552 1.9315 -0.0884 +35321TIP3 H216027 -0.010 7.819 2.125 0.9014 2.7733 0.1946 +35322TIP3 OH216028 7.241 2.586 21.003 0.0384 -0.4751 -0.2301 +35322TIP3 H116029 7.253 2.546 20.917 -0.5463 0.5450 -0.8069 +35322TIP3 H216030 7.150 2.616 21.003 0.0049 -0.5347 0.7798 +35323TIP3 OH216031 5.982 5.934 21.027 0.3630 -0.7074 -0.1114 +35323TIP3 H116032 5.930 5.989 21.085 0.5995 -0.6058 0.0030 +35323TIP3 H216033 6.038 5.995 20.979 -0.3875 -0.7068 -1.0262 +35324TIP3 OH216034 7.460 4.543 20.397 0.5448 0.4126 0.4843 +35324TIP3 H116035 7.483 4.631 20.429 -0.5100 0.5119 1.0198 +35324TIP3 H216036 7.527 4.486 20.434 0.1205 0.7231 1.8188 +35325TIP3 OH216037 7.393 9.934 21.415 0.2181 -0.2901 0.9627 +35325TIP3 H116038 7.354 9.873 21.477 0.0317 -0.1755 0.9593 +35325TIP3 H216039 7.465 9.885 21.375 -0.2720 -0.6810 0.5619 +35326TIP3 OH216040 3.459 11.391 20.114 -0.5912 -0.0148 -0.1161 +35326TIP3 H116041 3.514 11.413 20.189 -0.2128 0.3952 -0.5063 +35326TIP3 H216042 3.482 11.456 20.048 0.5198 -1.5133 -1.2912 +35327TIP3 OH216043 1.941 6.571 4.024 -0.9888 0.4335 0.2221 +35327TIP3 H116044 1.965 6.479 4.016 -2.2926 -0.3380 3.4040 +35327TIP3 H216045 2.008 6.619 3.975 1.3744 -2.0464 0.8490 +35328TIP3 OH216046 5.536 2.030 20.583 -0.3146 -0.3943 -0.3164 +35328TIP3 H116047 5.470 2.063 20.643 0.1748 -1.6354 0.9596 +35328TIP3 H216048 5.496 2.037 20.496 -2.1788 -1.2508 0.4290 +35329TIP3 OH216049 0.167 10.373 21.016 -0.5416 0.0843 0.2531 +35329TIP3 H116050 0.149 10.454 21.063 -1.1265 -0.4427 0.9561 +35329TIP3 H216051 0.113 10.307 21.060 -0.6880 -0.5295 -0.8068 +35330TIP3 OH216052 0.565 5.731 2.557 -0.3102 0.5972 -0.4697 +35330TIP3 H116053 0.561 5.668 2.630 0.5281 -0.4334 -1.2807 +35330TIP3 H216054 0.499 5.797 2.579 0.2039 0.5452 1.4366 +35331TIP3 OH216055 9.816 7.839 2.202 -0.5450 -0.0100 -0.4167 +35331TIP3 H116056 9.768 7.905 2.152 -2.3495 -1.1127 -0.2038 +35331TIP3 H216057 9.767 7.758 2.191 2.1103 -1.6272 -1.4257 +35332TIP3 OH216058 3.163 3.433 21.257 0.1981 -0.3118 -0.1234 +35332TIP3 H116059 3.248 3.442 21.301 1.2599 -2.0315 -1.6787 +35332TIP3 H216060 3.183 3.444 21.164 -1.4199 -0.0459 -0.4685 +35333TIP3 OH216061 6.950 6.637 1.743 0.5405 -0.3514 0.0410 +35333TIP3 H116062 6.878 6.664 1.686 0.3989 -1.4938 -0.3639 +35333TIP3 H216063 6.939 6.688 1.823 -0.8646 -0.6705 0.0789 +35334TIP3 OH216064 3.326 11.438 20.745 0.0860 0.5811 0.1848 +35334TIP3 H116065 3.329 11.460 20.838 -1.2536 -0.8980 0.6233 +35334TIP3 H216066 3.362 11.350 20.739 0.5645 0.8262 -0.7717 +35335TIP3 OH216067 2.485 9.967 2.834 -0.9429 -0.2043 0.5799 +35335TIP3 H116068 2.415 9.973 2.899 0.3401 1.5448 1.8713 +35335TIP3 H216069 2.446 10.003 2.754 -1.4759 0.9867 1.3431 +35336TIP3 OH216070 9.915 6.571 0.380 0.0318 0.4550 -0.0425 +35336TIP3 H116071 9.980 6.625 0.334 0.8230 -1.1060 -0.8642 +35336TIP3 H216072 9.914 6.489 0.331 0.0265 -0.8638 2.0340 +35337TIP3 OH216073 4.642 1.807 21.030 0.0558 -0.3193 0.1688 +35337TIP3 H116074 4.684 1.785 20.947 -1.0166 -0.2138 -0.4162 +35337TIP3 H216075 4.566 1.749 21.035 -0.3666 0.2567 0.6650 +35338TIP3 OH216076 0.053 3.220 19.744 -0.0699 0.0701 0.5567 +35338TIP3 H116077 0.089 3.203 19.831 1.9296 -1.6425 -0.4976 +35338TIP3 H216078 -0.010 3.148 19.730 1.2042 -0.9546 -0.1739 +35339TIP3 OH216079 7.355 10.187 0.597 0.0018 -0.1709 0.3342 +35339TIP3 H116080 7.263 10.205 0.581 -0.2135 -1.8513 -0.5519 +35339TIP3 H216081 7.399 10.270 0.577 -1.2824 0.5998 0.5951 +35340TIP3 OH216082 6.042 4.223 20.319 -0.1586 0.2262 0.4905 +35340TIP3 H116083 5.957 4.194 20.352 -0.3131 -1.2041 -1.0342 +35340TIP3 H216084 6.031 4.316 20.304 -1.5791 0.0134 0.0184 +35341TIP3 OH216085 0.427 2.382 1.063 -0.0348 0.2471 0.0507 +35341TIP3 H116086 0.449 2.366 1.155 -0.9730 3.2271 0.8984 +35341TIP3 H216087 0.332 2.380 1.059 -0.0022 -1.9861 -1.3832 +35342TIP3 OH216088 11.290 3.436 21.061 -0.3759 -0.2901 0.0801 +35342TIP3 H116089 11.258 3.431 20.971 0.1586 -2.3051 -0.0249 +35342TIP3 H216090 11.385 3.432 21.053 -0.3008 0.0298 0.7275 +35343TIP3 OH216091 8.869 9.922 20.403 -0.0974 0.6335 -0.5130 +35343TIP3 H116092 8.801 9.876 20.451 -0.0182 -1.4256 -2.2207 +35343TIP3 H216093 8.846 9.908 20.311 2.7910 -0.4877 -1.1660 +35344TIP3 OH216094 10.783 4.304 21.487 -0.1195 -0.8271 0.7313 +35344TIP3 H116095 10.814 4.358 21.559 -0.5109 -1.0439 1.0681 +35344TIP3 H216096 10.828 4.221 21.498 2.0323 0.0174 -0.9418 +35345TIP3 OH216097 11.042 0.742 22.500 -0.2991 0.1951 -0.0889 +35345TIP3 H116098 11.038 0.675 22.431 -0.3386 1.1871 -1.0869 +35345TIP3 H216099 10.991 0.705 22.572 -0.8310 -0.5928 -0.8435 +35346TIP3 OH216100 5.171 0.760 20.514 -0.1064 0.5973 0.4725 +35346TIP3 H116101 5.267 0.764 20.506 -0.0474 1.9584 1.5011 +35346TIP3 H216102 5.143 0.851 20.506 -1.2740 0.2674 0.6999 +35347TIP3 OH216103 1.258 7.731 0.102 0.1609 0.6859 -0.1022 +35347TIP3 H116104 1.335 7.776 0.068 -1.0056 3.0979 0.2199 +35347TIP3 H216105 1.287 7.641 0.116 2.3292 1.0273 -1.8427 +35348TIP3 OH216106 6.027 8.438 22.125 -0.5314 0.5957 0.4780 +35348TIP3 H116107 5.959 8.385 22.083 -1.0584 0.1940 1.7665 +35348TIP3 H216108 5.980 8.488 22.192 0.3294 0.8837 0.8823 +35349TIP3 OH216109 1.303 6.741 19.990 -0.4541 -0.1715 0.4083 +35349TIP3 H116110 1.343 6.687 19.922 0.6679 -0.1893 1.0650 +35349TIP3 H216111 1.376 6.789 20.029 -1.2804 0.9384 0.6294 +35350TIP3 OH216112 1.079 2.160 22.398 0.2861 0.4841 -0.2553 +35350TIP3 H116113 1.056 2.168 22.305 2.4234 1.0449 -0.7950 +35350TIP3 H216114 1.072 2.250 22.431 -0.5723 0.2672 0.1684 +35351TIP3 OH216115 1.909 6.302 1.577 -0.0588 -0.3725 0.2786 +35351TIP3 H116116 1.994 6.278 1.540 -0.5549 -0.1461 -1.0394 +35351TIP3 H216117 1.894 6.235 1.644 0.8621 -0.7968 0.0867 +35352TIP3 OH216118 5.749 1.696 20.899 0.5922 -0.2011 -0.1592 +35352TIP3 H116119 5.783 1.614 20.862 -1.8143 -1.3083 -0.1037 +35352TIP3 H216120 5.687 1.728 20.834 1.4960 1.6410 -0.1786 +35353TIP3 OH216121 0.934 10.226 2.456 -0.2709 -0.0533 -0.6387 +35353TIP3 H116122 0.925 10.248 2.549 0.7733 -0.4729 -0.4282 +35353TIP3 H216123 0.873 10.154 2.442 -0.2750 -0.1297 -0.2265 +35354TIP3 OH216124 11.260 5.243 20.960 -0.0853 0.0581 0.3485 +35354TIP3 H116125 11.318 5.267 20.888 -1.1526 0.3672 -0.4197 +35354TIP3 H216126 11.177 5.221 20.918 -0.3670 -0.9334 1.3857 +35355TIP3 OH216127 6.301 10.118 1.083 -0.3206 0.0822 -0.0357 +35355TIP3 H116128 6.234 10.052 1.099 -0.8690 0.6858 0.1816 +35355TIP3 H216129 6.291 10.181 1.154 1.2004 -0.3841 0.6451 +35356TIP3 OH216130 10.212 4.276 19.889 -0.2960 -0.1855 0.6232 +35356TIP3 H116131 10.211 4.321 19.974 0.0457 0.2884 0.3770 +35356TIP3 H216132 10.200 4.346 19.825 -1.6005 -0.6596 0.3245 +35357TIP3 OH216133 5.470 11.000 3.895 -0.3919 0.6879 -0.0001 +35357TIP3 H116134 5.560 10.972 3.912 -0.4315 0.9205 0.6136 +35357TIP3 H216135 5.417 10.924 3.919 -0.3213 0.2831 -1.0737 +35358TIP3 OH216136 9.832 11.136 1.636 -0.1245 -0.1267 -0.4519 +35358TIP3 H116137 9.767 11.080 1.594 1.2846 -3.4197 1.3442 +35358TIP3 H216138 9.796 11.153 1.723 0.6381 -0.5580 -0.0413 +35359TIP3 OH216139 0.144 6.878 20.142 -0.2202 0.5089 -0.1009 +35359TIP3 H116140 0.105 6.920 20.065 -0.0419 -1.1255 -1.1169 +35359TIP3 H216141 0.140 6.785 20.124 -0.4567 0.0559 2.0359 +35360TIP3 OH216142 5.012 2.844 19.935 -0.3821 -0.1202 -0.1503 +35360TIP3 H116143 5.010 2.928 19.889 -1.6471 1.0449 1.8471 +35360TIP3 H216144 4.954 2.787 19.884 -1.7656 1.1298 -0.0435 +35361TIP3 OH216145 5.688 1.816 20.645 -0.1791 -0.0408 0.4137 +35361TIP3 H116146 5.677 1.750 20.577 0.3761 -1.8570 1.9663 +35361TIP3 H216147 5.649 1.896 20.609 0.0129 -0.9334 -1.9384 +35362TIP3 OH216148 3.478 0.921 2.198 -0.4417 -0.1198 -0.2896 +35362TIP3 H116149 3.428 0.973 2.260 0.5641 -0.7787 1.1078 +35362TIP3 H216150 3.516 0.851 2.250 -0.0471 -1.0430 -1.7611 +35363TIP3 OH216151 7.831 2.731 19.176 0.6174 -0.0017 -0.0846 +35363TIP3 H116152 7.822 2.734 19.271 -3.6832 -0.9016 -0.3058 +35363TIP3 H216153 7.864 2.643 19.157 -0.8955 -0.7269 0.5298 +35364TIP3 OH216154 4.975 2.395 0.038 -0.0834 0.2159 -0.7591 +35364TIP3 H116155 5.012 2.375 -0.048 1.5575 1.0199 -0.2761 +35364TIP3 H216156 4.979 2.490 0.045 0.2578 0.1307 0.3893 +35365TIP3 OH216157 10.100 7.105 3.825 0.4224 -0.3280 -0.2644 +35365TIP3 H116158 10.089 7.190 3.783 -0.9131 -0.8563 -1.0138 +35365TIP3 H216159 10.176 7.066 3.781 0.1669 -0.1058 -0.9175 +35366TIP3 OH216160 8.577 4.047 19.594 -0.0677 0.0378 -0.0979 +35366TIP3 H116161 8.544 4.112 19.656 0.4829 1.0447 -0.8277 +35366TIP3 H216162 8.598 3.971 19.648 -0.0927 0.7005 0.8730 +35367TIP3 OH216163 10.043 0.839 2.885 0.5722 0.0168 0.8559 +35367TIP3 H116164 10.126 0.839 2.837 0.5025 -2.0497 0.6482 +35367TIP3 H216165 10.068 0.825 2.977 0.4850 0.3535 0.9354 +35368TIP3 OH216166 3.313 1.147 19.955 0.2073 0.2795 -0.0487 +35368TIP3 H116167 3.344 1.067 19.912 -1.5611 -0.6607 0.3542 +35368TIP3 H216168 3.220 1.132 19.971 -0.1985 2.4451 0.0042 +35369TIP3 OH216169 6.418 1.064 2.765 -0.1209 -0.7636 0.4932 +35369TIP3 H116170 6.514 1.069 2.764 -0.0658 -1.0697 1.9807 +35369TIP3 H216171 6.389 1.154 2.780 -0.0810 -0.6689 0.0307 +35370TIP3 OH216172 3.925 3.573 2.327 0.1638 -0.0101 0.3449 +35370TIP3 H116173 3.998 3.630 2.305 1.1666 -2.0691 -2.2177 +35370TIP3 H216174 3.960 3.515 2.395 1.0844 -1.1035 -0.9955 +35371TIP3 OH216175 0.162 11.030 20.607 0.0347 -0.3584 -0.2175 +35371TIP3 H116176 0.257 11.024 20.598 0.0759 -1.9269 0.8205 +35371TIP3 H216177 0.131 11.049 20.519 1.3092 0.3759 -0.5353 +35372TIP3 OH216178 0.823 9.266 0.723 -0.6205 0.9819 0.1027 +35372TIP3 H116179 0.831 9.281 0.629 -3.8149 -1.0354 -0.6398 +35372TIP3 H216180 0.878 9.189 0.739 -0.0461 1.3477 -0.0787 +35373TIP3 OH216181 8.756 1.374 19.383 -0.0083 0.4496 -0.3213 +35373TIP3 H116182 8.744 1.282 19.357 1.0187 -0.0433 0.8083 +35373TIP3 H216183 8.784 1.418 19.303 1.3334 -0.6347 -0.4948 +35374TIP3 OH216184 3.592 11.395 19.560 0.1246 0.6288 -0.1294 +35374TIP3 H116185 3.585 11.489 19.575 -0.4407 0.6199 -0.2982 +35374TIP3 H216186 3.578 11.385 19.466 -2.2822 0.1799 0.1939 +35375TIP3 OH216187 0.984 4.196 2.322 -0.3972 0.6066 -0.1902 +35375TIP3 H116188 0.999 4.155 2.237 -1.1915 -0.5007 0.1923 +35375TIP3 H216189 0.892 4.222 2.320 -0.3142 0.9366 0.1861 +35376TIP3 OH216190 6.189 0.146 1.007 -0.0206 -0.3098 -0.2489 +35376TIP3 H116191 6.254 0.105 0.951 -1.3783 -2.3173 -0.4562 +35376TIP3 H216192 6.126 0.186 0.947 -0.1979 -0.3793 -0.1115 +35377TIP3 OH216193 5.938 10.860 19.690 -0.7017 -0.1441 -0.4146 +35377TIP3 H116194 5.936 10.881 19.596 -1.0473 0.5548 -0.2563 +35377TIP3 H216195 6.010 10.913 19.724 -0.0080 -1.0507 -0.4278 +35378TIP3 OH216196 11.541 10.363 18.901 0.4933 -0.0605 0.3572 +35378TIP3 H116197 11.457 10.396 18.930 0.2750 -0.9446 0.7834 +35378TIP3 H216198 11.567 10.420 18.829 -0.6618 -0.0263 -0.0449 +35379TIP3 OH216199 9.613 2.751 22.278 0.4585 0.2204 0.2431 +35379TIP3 H116200 9.671 2.688 22.320 1.4719 -0.3904 -1.9131 +35379TIP3 H216201 9.659 2.835 22.286 1.7042 -0.2515 -1.4086 +35380TIP3 OH216202 2.553 9.588 2.845 0.2954 -0.4251 0.6944 +35380TIP3 H116203 2.605 9.510 2.864 0.7766 -0.0922 0.7684 +35380TIP3 H216204 2.618 9.656 2.826 -0.1342 -0.3364 -0.5620 +35381TIP3 OH216205 10.325 4.587 1.588 -0.2604 0.1120 0.2516 +35381TIP3 H116206 10.240 4.555 1.556 0.8871 -1.9322 -0.9764 +35381TIP3 H216207 10.323 4.681 1.571 -2.5855 0.2720 1.0516 +35382TIP3 OH216208 3.979 11.058 20.899 -0.4016 -0.0485 0.7151 +35382TIP3 H116209 4.043 11.129 20.905 -0.7344 0.2867 0.3976 +35382TIP3 H216210 4.005 10.996 20.967 1.6669 -1.0853 -0.9310 +35383TIP3 OH216211 9.487 4.362 3.945 0.0547 -0.3949 0.7868 +35383TIP3 H116212 9.400 4.325 3.958 -0.1394 -0.5536 -0.7788 +35383TIP3 H216213 9.547 4.289 3.960 -0.0568 -0.2654 1.9476 +35384TIP3 OH216214 5.468 9.422 1.595 -0.0314 0.3266 0.2598 +35384TIP3 H116215 5.448 9.331 1.617 -1.9463 0.8161 0.6816 +35384TIP3 H216216 5.552 9.439 1.637 0.5349 -1.3362 -0.1241 +35385TIP3 OH216217 6.572 3.154 22.211 0.0286 0.2639 -0.5134 +35385TIP3 H116218 6.481 3.168 22.184 -0.5377 0.4008 1.2779 +35385TIP3 H216219 6.573 3.178 22.304 1.4665 -1.5598 0.0087 +35386TIP3 OH216220 8.021 3.879 20.383 0.0663 0.0871 -0.5177 +35386TIP3 H116221 8.096 3.903 20.328 -0.5130 1.9399 -0.5672 +35386TIP3 H216222 7.963 3.956 20.379 -1.0349 -0.6329 0.8891 +35387TIP3 OH216223 1.671 7.563 21.139 0.4209 0.2582 -0.0448 +35387TIP3 H116224 1.746 7.523 21.184 -0.8532 -0.5092 1.4673 +35387TIP3 H216225 1.595 7.512 21.168 -1.0646 2.7199 0.6955 +35388TIP3 OH216226 7.590 0.782 21.506 0.2208 0.1643 0.1665 +35388TIP3 H116227 7.609 0.732 21.585 0.5621 0.3156 0.1848 +35388TIP3 H216228 7.665 0.766 21.448 0.0952 0.2534 -0.0262 +35389TIP3 OH216229 10.399 9.537 0.351 0.4209 -0.7474 -0.3406 +35389TIP3 H116230 10.447 9.493 0.421 -0.9155 -0.9901 0.4598 +35389TIP3 H216231 10.306 9.522 0.372 -0.0757 1.5365 -0.5978 +35390TIP3 OH216232 1.147 0.450 3.788 0.6724 0.2709 0.4333 +35390TIP3 H116233 1.225 0.484 3.744 1.7615 1.3217 3.0081 +35390TIP3 H216234 1.080 0.516 3.772 0.0280 -0.8727 -2.2214 +35391TIP3 OH216235 1.182 1.434 20.247 0.0756 0.3902 0.1091 +35391TIP3 H116236 1.226 1.424 20.332 -0.2081 0.4850 0.2690 +35391TIP3 H216237 1.204 1.355 20.199 0.6893 0.5888 0.0652 +35392TIP3 OH216238 7.543 2.021 21.045 0.3012 0.1010 0.4806 +35392TIP3 H116239 7.616 2.022 21.106 0.5400 1.2868 0.2182 +35392TIP3 H216240 7.468 1.994 21.097 1.0740 -2.1215 0.5310 +35393TIP3 OH216241 4.706 9.983 1.892 -0.2121 -0.4987 -0.2951 +35393TIP3 H116242 4.663 9.964 1.809 -2.0903 2.1859 -0.0890 +35393TIP3 H216243 4.794 10.011 1.868 -0.9495 0.9326 -1.5334 +35394TIP3 OH216244 1.629 9.140 18.499 0.0644 0.4945 -0.1094 +35394TIP3 H116245 1.709 9.183 18.530 2.3797 -0.9761 -3.4605 +35394TIP3 H216246 1.652 9.047 18.493 -1.4758 0.1763 -2.2396 +35395TIP3 OH216247 6.930 7.902 21.378 0.5495 -0.6041 -0.0078 +35395TIP3 H116248 6.920 7.831 21.443 2.5089 0.1500 1.2140 +35395TIP3 H216249 6.917 7.982 21.429 0.9221 -0.0235 -0.8126 +35396TIP3 OH216250 9.310 4.045 1.091 -0.4342 -0.0896 -0.1393 +35396TIP3 H116251 9.305 4.052 1.186 0.3868 0.9300 -0.1447 +35396TIP3 H216252 9.356 3.963 1.075 -1.2810 -0.6586 0.3166 +35397TIP3 OH216253 0.978 9.709 19.092 -0.4277 0.3540 -0.5579 +35397TIP3 H116254 0.986 9.804 19.081 -0.1484 0.1897 -1.9768 +35397TIP3 H216255 0.888 9.689 19.066 -0.0857 0.0859 -1.5877 +35398TIP3 OH216256 2.613 2.718 1.293 0.0637 0.4791 -0.3689 +35398TIP3 H116257 2.538 2.773 1.267 0.4059 1.2363 0.2146 +35398TIP3 H216258 2.687 2.756 1.246 0.2803 0.4158 -0.0744 +35399TIP3 OH216259 8.724 4.368 20.862 0.0783 -0.0557 -0.1603 +35399TIP3 H116260 8.719 4.376 20.957 -1.5714 1.2316 -0.2992 +35399TIP3 H216261 8.791 4.432 20.836 -1.7956 2.0453 -0.0559 +35400TIP3 OH216262 7.686 1.437 21.853 -0.1823 0.3381 -0.4257 +35400TIP3 H116263 7.701 1.512 21.795 -0.3709 0.1224 -0.7576 +35400TIP3 H216264 7.719 1.362 21.804 -1.0747 0.0452 -0.5854 +35401TIP3 OH216265 0.208 1.028 19.675 -0.0054 0.1676 0.2379 +35401TIP3 H116266 0.163 1.110 19.656 0.5579 0.5069 0.3337 +35401TIP3 H216267 0.283 1.054 19.728 0.3825 -0.3638 -0.0349 +35402TIP3 OH216268 4.247 6.461 2.758 0.4866 0.2874 -0.3403 +35402TIP3 H116269 4.182 6.498 2.698 1.0027 -0.7534 -1.5957 +35402TIP3 H216270 4.330 6.467 2.710 0.7933 -1.2093 -0.0637 +35403TIP3 OH216271 5.293 0.384 3.350 0.3572 -0.5893 -0.1797 +35403TIP3 H116272 5.261 0.294 3.346 0.0832 -0.4482 -1.5691 +35403TIP3 H216273 5.353 0.385 3.425 -0.3215 -1.6944 0.3958 +35404TIP3 OH216274 10.478 4.322 19.069 0.2562 0.7379 -0.0458 +35404TIP3 H116275 10.520 4.330 19.155 -1.3398 -0.4249 0.9116 +35404TIP3 H216276 10.385 4.310 19.090 0.1856 -2.9625 -1.7244 +35405TIP3 OH216277 11.226 0.553 2.685 0.0571 0.3925 -0.4769 +35405TIP3 H116278 11.139 0.593 2.689 -0.2426 -0.2315 -0.5735 +35405TIP3 H216279 11.256 0.552 2.776 -0.9328 -1.2789 -0.1188 +35406TIP3 OH216280 10.331 2.687 2.365 0.8057 -0.1893 0.4633 +35406TIP3 H116281 10.381 2.749 2.312 0.3054 -1.3573 -1.5053 +35406TIP3 H216282 10.343 2.603 2.320 -0.9507 -0.9549 1.3237 +35407TIP3 OH216283 1.374 9.130 18.432 -0.4368 -0.1345 0.1534 +35407TIP3 H116284 1.468 9.145 18.432 -0.6330 1.3057 1.3638 +35407TIP3 H216285 1.365 9.035 18.427 1.0304 -0.2601 -1.1758 +35408TIP3 OH216286 11.445 0.944 18.935 0.4767 0.7438 -0.2404 +35408TIP3 H116287 11.419 0.948 18.843 -0.2665 -1.9535 -0.2177 +35408TIP3 H216288 11.363 0.950 18.983 0.6088 -0.3303 0.1326 +35409TIP3 OH216289 5.312 1.832 19.605 0.2912 -0.1336 0.2101 +35409TIP3 H116290 5.225 1.872 19.612 -0.6426 -2.0879 0.3318 +35409TIP3 H216291 5.334 1.808 19.695 0.5249 -0.4812 0.0613 +35410TIP3 OH216292 4.088 2.769 0.936 0.1014 0.5448 0.2526 +35410TIP3 H116293 4.017 2.704 0.939 -0.0777 0.5626 -2.1578 +35410TIP3 H216294 4.052 2.845 0.982 -1.5064 0.5904 -1.0072 +35411TIP3 OH216295 9.585 9.248 21.330 0.3222 -0.2259 -0.3818 +35411TIP3 H116296 9.540 9.164 21.321 1.7288 -1.0514 0.0028 +35411TIP3 H216297 9.670 9.233 21.288 0.5568 1.0356 -0.3747 +35412TIP3 OH216298 3.654 6.197 3.062 0.3911 -0.1345 -0.0417 +35412TIP3 H116299 3.721 6.172 2.999 0.4120 0.0655 -0.0997 +35412TIP3 H216300 3.681 6.282 3.094 -0.0335 0.1252 -0.3529 +35413TIP3 OH216301 2.268 6.059 2.363 0.6485 0.0447 0.1623 +35413TIP3 H116302 2.298 5.972 2.389 -1.0267 -1.1067 -1.5164 +35413TIP3 H216303 2.192 6.076 2.419 -0.0223 -0.3198 -0.6198 +35414TIP3 OH216304 10.266 8.690 1.834 -0.4086 0.5492 -0.3733 +35414TIP3 H116305 10.247 8.596 1.834 1.5801 0.0958 0.0654 +35414TIP3 H216306 10.210 8.725 1.904 -0.4898 -0.4712 0.0985 +35415TIP3 OH216307 1.762 0.986 3.300 0.8173 0.7898 0.3253 +35415TIP3 H116308 1.794 1.074 3.317 0.5095 1.5587 -2.5162 +35415TIP3 H216309 1.787 0.969 3.209 -0.9575 -1.2139 0.1473 +35416TIP3 OH216310 6.754 2.665 20.933 -0.1972 0.0902 -0.1400 +35416TIP3 H116311 6.684 2.714 20.976 -1.4447 -0.9455 -0.9116 +35416TIP3 H216312 6.822 2.730 20.915 -1.2758 1.2833 -0.0547 +35417TIP3 OH216313 8.647 4.649 19.805 -0.1688 0.0138 0.7371 +35417TIP3 H116314 8.734 4.651 19.845 0.0342 2.0410 0.3359 +35417TIP3 H216315 8.630 4.741 19.782 -1.8563 -0.5412 -0.3961 +35418TIP3 OH216316 0.809 0.715 18.126 -0.1284 -0.0709 0.2203 +35418TIP3 H116317 0.729 0.765 18.106 -0.0953 0.3050 1.0026 +35418TIP3 H216318 0.880 0.768 18.091 -0.2614 -0.8554 -1.3357 +35419TIP3 OH216319 9.161 4.299 20.669 0.1126 -0.1113 -0.0157 +35419TIP3 H116320 9.090 4.359 20.646 -0.3169 -0.4365 0.4405 +35419TIP3 H216321 9.192 4.331 20.754 1.2371 0.6789 -0.6978 +35420TIP3 OH216322 0.654 1.850 20.079 0.2170 -0.2288 -0.3583 +35420TIP3 H116323 0.696 1.932 20.105 -0.4323 0.3761 -1.1640 +35420TIP3 H216324 0.615 1.816 20.160 0.1040 0.4845 -0.1103 +35421TIP3 OH216325 3.744 1.029 3.048 -0.3141 0.5284 0.0260 +35421TIP3 H116326 3.711 1.100 3.103 -0.0873 0.7337 -0.0999 +35421TIP3 H216327 3.824 0.999 3.092 0.1605 1.0465 -0.4600 +35422TIP3 OH216328 8.417 6.708 21.073 -0.1344 -0.2490 0.3894 +35422TIP3 H116329 8.408 6.646 21.001 -1.0635 1.4480 -1.0393 +35422TIP3 H216330 8.503 6.748 21.061 -0.3059 0.0637 0.1817 +35423TIP3 OH216331 6.036 2.277 19.235 -0.4016 0.7855 -0.0660 +35423TIP3 H116332 5.989 2.206 19.278 -3.9453 2.9643 0.0540 +35423TIP3 H216333 5.995 2.285 19.149 1.2953 1.4731 -0.8613 +35424TIP3 OH216334 7.257 4.845 20.351 -0.3207 0.0387 -0.0315 +35424TIP3 H116335 7.274 4.773 20.289 -0.0106 -0.1464 0.2645 +35424TIP3 H216336 7.233 4.800 20.432 1.3234 0.2259 0.5876 +35425TIP3 OH216337 5.609 8.620 19.297 -0.9658 0.2349 0.1928 +35425TIP3 H116338 5.629 8.698 19.349 -0.3454 -0.1852 0.5980 +35425TIP3 H216339 5.540 8.648 19.238 -1.3103 0.8752 0.8780 +35426TIP3 OH216340 3.637 7.006 4.515 0.2759 -0.2188 0.2609 +35426TIP3 H116341 3.717 7.047 4.482 0.1862 0.4222 0.8323 +35426TIP3 H216342 3.589 7.077 4.557 -0.3408 -0.7149 0.4105 +35427TIP3 OH216343 3.921 0.048 20.532 -0.0001 -0.4882 0.5473 +35427TIP3 H116344 3.855 0.102 20.575 -0.0820 -1.4988 1.7579 +35427TIP3 H216345 4.004 0.081 20.564 0.0233 -0.1557 0.1533 +35428TIP3 OH216346 7.118 11.383 20.740 0.0168 -0.9643 -0.2941 +35428TIP3 H116347 7.173 11.445 20.788 -0.1900 -1.4802 0.6335 +35428TIP3 H216348 7.060 11.346 20.806 -1.7170 -0.1549 -1.3212 +35429TIP3 OH216349 6.242 6.801 1.072 0.5920 0.3470 0.4326 +35429TIP3 H116350 6.220 6.885 1.112 -2.0253 -0.0274 -0.0409 +35429TIP3 H216351 6.234 6.816 0.978 4.4950 0.6340 -0.0084 +35430TIP3 OH216352 10.855 1.204 4.376 0.4849 0.0465 -0.6600 +35430TIP3 H116353 10.909 1.205 4.455 0.6803 -0.3152 -0.7874 +35430TIP3 H216354 10.915 1.229 4.306 1.0814 -2.5329 -1.1623 +35431TIP3 OH216355 1.230 1.551 0.059 -0.0573 0.2947 -0.6393 +35431TIP3 H116356 1.200 1.627 0.109 -2.5277 -0.1436 -1.3341 +35431TIP3 H216357 1.231 1.580 -0.032 -0.5843 -0.3421 -0.8603 +35432TIP3 OH216358 0.859 8.622 19.940 0.4164 0.0148 0.0700 +35432TIP3 H116359 0.894 8.610 19.852 0.9120 0.1787 0.2373 +35432TIP3 H216360 0.847 8.716 19.948 -0.8727 -0.0927 -0.2798 +35433TIP3 OH216361 6.755 3.956 2.494 -0.1770 0.3479 -0.6115 +35433TIP3 H116362 6.668 3.981 2.462 -0.3706 2.3710 1.2460 +35433TIP3 H216363 6.812 3.965 2.418 -1.3778 0.2187 -1.5553 +35434TIP3 OH216364 7.443 7.414 22.480 0.3079 0.3289 0.5191 +35434TIP3 H116365 7.352 7.440 22.493 -0.6427 -1.3447 -1.9699 +35434TIP3 H216366 7.438 7.320 22.460 2.6822 0.0382 0.9604 +35435TIP3 OH216367 0.393 11.080 20.166 -0.2670 -0.4273 -0.2306 +35435TIP3 H116368 0.459 11.055 20.102 0.0442 -1.1736 0.3593 +35435TIP3 H216369 0.426 11.046 20.249 -1.5937 -1.2134 0.0148 +35436TIP3 OH216370 5.282 0.439 0.620 0.1196 1.0826 -0.0993 +35436TIP3 H116371 5.206 0.495 0.604 -0.5894 -0.0416 -0.7653 +35436TIP3 H216372 5.334 0.444 0.540 -0.4798 -0.0027 -0.5770 +35437TIP3 OH216373 6.165 6.123 22.093 -0.0937 0.1447 0.0087 +35437TIP3 H116374 6.224 6.049 22.103 -0.6990 -0.4829 -0.9722 +35437TIP3 H216375 6.080 6.084 22.071 0.0500 1.1555 -2.7118 +35438TIP3 OH216376 2.467 10.482 20.345 -0.0757 0.1349 0.5705 +35438TIP3 H116377 2.407 10.524 20.407 -2.7257 -0.2791 -1.5592 +35438TIP3 H216378 2.420 10.407 20.312 1.6683 -0.2687 -1.1931 +35439TIP3 OH216379 9.232 8.679 20.725 0.3753 0.0884 0.1365 +35439TIP3 H116380 9.298 8.611 20.733 -0.3482 -0.5143 1.0909 +35439TIP3 H216381 9.204 8.697 20.815 -0.0205 1.0718 -0.1669 +35440TIP3 OH216382 4.892 1.827 22.339 -0.4369 0.0768 -0.1853 +35440TIP3 H116383 4.823 1.778 22.384 -1.7015 0.4197 -1.6669 +35440TIP3 H216384 4.905 1.904 22.394 -0.9508 -0.1833 0.3238 +35441TIP3 OH216385 2.082 11.372 20.811 -0.4835 0.2603 -0.2688 +35441TIP3 H116386 2.082 11.299 20.749 -1.0893 0.4926 -0.5415 +35441TIP3 H216387 1.994 11.372 20.849 -0.1060 0.0897 0.6346 +35442TIP3 OH216388 6.492 4.021 19.854 0.2878 -0.0010 -0.2096 +35442TIP3 H116389 6.442 4.087 19.901 -1.7362 -1.6152 0.0257 +35442TIP3 H216390 6.570 4.007 19.908 -0.7120 0.0494 1.2956 +35443TIP3 OH216391 4.108 3.971 19.133 -0.1436 -0.0268 -0.7841 +35443TIP3 H116392 4.028 3.943 19.087 0.1869 1.2442 -2.2150 +35443TIP3 H216393 4.170 3.899 19.119 -1.1454 -1.2722 0.7914 +35444TIP3 OH216394 4.968 1.801 18.992 0.2979 0.2832 -0.1566 +35444TIP3 H116395 4.901 1.837 18.933 -2.7240 -0.8896 2.2771 +35444TIP3 H216396 5.023 1.747 18.935 -1.1702 0.8252 -2.2274 +35445TIP3 OH216397 3.406 2.117 19.905 -0.5152 -0.0348 0.1614 +35445TIP3 H116398 3.330 2.067 19.936 0.2645 -2.0149 -0.8854 +35445TIP3 H216399 3.474 2.099 19.969 -0.5659 0.7015 0.4270 +35446TIP3 OH216400 1.490 11.485 18.684 -0.0452 0.3212 0.1938 +35446TIP3 H116401 1.578 11.521 18.677 0.4798 -0.5658 1.7515 +35446TIP3 H216402 1.493 11.403 18.634 0.5344 -0.5370 1.5634 +35447TIP3 OH216403 2.013 4.067 0.737 -0.1026 0.1135 -0.3386 +35447TIP3 H116404 2.071 4.081 0.662 0.0337 0.8989 -0.0935 +35447TIP3 H216405 1.925 4.064 0.698 0.1229 -1.7221 -0.7877 +35448TIP3 OH216406 7.079 10.192 21.464 -0.2601 0.5576 0.1600 +35448TIP3 H116407 7.028 10.224 21.539 -0.1349 1.5102 -0.1467 +35448TIP3 H216408 7.081 10.097 21.475 -2.7579 0.3849 -0.2216 +35449TIP3 OH216409 2.411 7.333 20.441 -0.3982 0.5323 0.2360 +35449TIP3 H116410 2.353 7.400 20.405 -0.8053 0.0000 -0.1124 +35449TIP3 H216411 2.493 7.343 20.393 -0.5389 0.6255 0.0133 +35450TIP3 OH216412 0.778 5.654 20.999 -0.7720 0.0026 0.0552 +35450TIP3 H116413 0.701 5.640 21.055 -0.2734 -0.7522 0.5713 +35450TIP3 H216414 0.791 5.749 21.001 -1.7727 0.1555 -0.1562 +35451TIP3 OH216415 7.492 10.978 1.595 -0.5498 0.4675 0.0804 +35451TIP3 H116416 7.486 11.043 1.664 0.3376 1.7488 -0.9875 +35451TIP3 H216417 7.405 10.939 1.591 -0.7799 0.7789 1.5028 +35452TIP3 OH216418 6.816 8.841 18.762 0.5375 0.3403 -0.7813 +35452TIP3 H116419 6.869 8.792 18.825 -1.2858 -0.5503 0.1532 +35452TIP3 H216420 6.858 8.926 18.756 1.7453 -0.1472 0.3236 +35453TIP3 OH216421 10.010 6.160 2.414 0.6880 -0.0741 -0.8802 +35453TIP3 H116422 10.078 6.104 2.377 0.6367 0.0843 -1.2207 +35453TIP3 H216423 9.948 6.172 2.343 0.5907 0.2414 -0.7427 +35454TIP3 OH216424 8.652 10.187 3.030 -0.3074 0.2842 -0.2857 +35454TIP3 H116425 8.727 10.142 3.067 -0.8552 1.1045 1.9571 +35454TIP3 H216426 8.617 10.125 2.965 1.3650 -0.7298 -0.2841 +35455TIP3 OH216427 10.811 11.025 2.368 -0.0380 0.4760 0.4944 +35455TIP3 H116428 10.865 11.012 2.290 -0.2260 -2.2437 0.7136 +35455TIP3 H216429 10.733 11.071 2.336 1.8391 3.6418 0.0139 +35456TIP3 OH216430 1.979 10.807 18.917 0.1744 -0.4334 -0.1771 +35456TIP3 H116431 1.968 10.855 18.999 1.1208 -1.2866 0.4691 +35456TIP3 H216432 1.890 10.789 18.888 -0.1722 0.1912 0.4719 +35457TIP3 OH216433 11.391 5.804 21.143 0.3758 0.6536 -0.1345 +35457TIP3 H116434 11.302 5.825 21.170 -0.0029 1.3308 -1.8099 +35457TIP3 H216435 11.434 5.772 21.223 -1.0951 1.1600 0.8836 +35458TIP3 OH216436 8.394 9.241 21.874 -0.0922 0.2747 0.2643 +35458TIP3 H116437 8.464 9.177 21.883 -0.3469 0.0450 0.6703 +35458TIP3 H216438 8.340 9.210 21.802 0.1947 0.4245 -0.0150 +35459TIP3 OH216439 11.486 2.870 21.789 -0.6500 -0.3357 0.3538 +35459TIP3 H116440 11.570 2.832 21.765 -0.4410 0.5742 -0.4498 +35459TIP3 H216441 11.430 2.795 21.810 0.5698 -0.9098 1.6541 +35460TIP3 OH216442 3.346 2.190 0.152 -0.4042 0.0935 0.1669 +35460TIP3 H116443 3.351 2.213 0.245 -1.3806 -1.7848 0.7335 +35460TIP3 H216444 3.341 2.094 0.152 -0.6103 0.0789 -1.8176 +35461TIP3 OH216445 3.481 2.424 21.165 0.0987 0.0415 -0.3510 +35461TIP3 H116446 3.459 2.444 21.257 -0.1832 1.8152 -0.7493 +35461TIP3 H216447 3.553 2.362 21.170 0.5148 0.5899 1.1029 +35462TIP3 OH216448 3.558 9.562 21.161 -0.2968 -0.1961 0.2298 +35462TIP3 H116449 3.493 9.555 21.091 0.6580 -0.5034 -0.6474 +35462TIP3 H216450 3.520 9.625 21.223 -1.2187 -0.0302 -0.4910 +35463TIP3 OH216451 10.126 1.190 0.793 0.3302 -0.2779 0.0669 +35463TIP3 H116452 10.071 1.258 0.754 0.9034 -0.3373 -0.8914 +35463TIP3 H216453 10.210 1.198 0.747 0.6154 -1.2061 0.3972 +35464TIP3 OH216454 4.810 6.095 20.605 -0.3852 0.1141 0.8006 +35464TIP3 H116455 4.826 6.114 20.512 -3.1340 -1.2378 -0.0495 +35464TIP3 H216456 4.844 6.171 20.651 0.0683 1.3385 -1.3951 +35465TIP3 OH216457 5.485 5.638 21.135 -0.5699 0.2870 -0.1951 +35465TIP3 H116458 5.527 5.553 21.120 -1.8608 -0.3155 -0.5585 +35465TIP3 H216459 5.550 5.702 21.107 0.4191 -0.5731 0.0588 +35466TIP3 OH216460 7.295 9.188 0.939 -0.0802 -0.8730 -0.2489 +35466TIP3 H116461 7.202 9.188 0.963 0.1550 1.2362 1.0217 +35466TIP3 H216462 7.339 9.144 1.012 0.2106 1.5848 1.1761 +35467TIP3 OH216463 5.011 1.515 18.738 0.1171 -0.0136 0.4949 +35467TIP3 H116464 5.058 1.597 18.749 -0.4784 0.3084 0.7045 +35467TIP3 H216465 4.918 1.540 18.743 -0.0657 -0.7133 0.6806 +35468TIP3 OH216466 0.323 0.707 18.820 0.9228 0.3462 0.2351 +35468TIP3 H116467 0.406 0.668 18.848 1.0502 -0.1698 -0.8062 +35468TIP3 H216468 0.341 0.739 18.732 0.5280 1.8997 0.6944 +35469TIP3 OH216469 4.956 3.372 3.581 0.2925 -0.4136 0.5234 +35469TIP3 H116470 4.939 3.280 3.561 0.6532 -0.5836 0.9859 +35469TIP3 H216471 5.038 3.371 3.629 0.6999 0.2220 -0.1332 +35470TIP3 OH216472 3.682 10.863 3.381 0.0319 0.7501 -0.0375 +35470TIP3 H116473 3.743 10.884 3.310 0.0756 -0.2201 -0.3054 +35470TIP3 H216474 3.598 10.851 3.338 -0.0765 0.8181 0.1579 +35471TIP3 OH216475 6.951 6.022 22.040 -0.6281 -0.4333 -0.3391 +35471TIP3 H116476 6.872 5.972 22.015 -0.7045 0.1485 -1.3084 +35471TIP3 H216477 6.995 6.039 21.957 -0.2707 0.5722 0.0538 +35472TIP3 OH216478 9.832 0.188 0.097 -0.3250 -0.1598 -0.0735 +35472TIP3 H116479 9.773 0.256 0.064 0.8979 0.9244 -0.1265 +35472TIP3 H216480 9.788 0.153 0.174 0.0603 2.4529 1.4554 +35473TIP3 OH216481 6.416 5.671 1.223 -0.2244 -0.4893 0.0586 +35473TIP3 H116482 6.479 5.726 1.176 1.7206 -2.1770 0.5720 +35473TIP3 H216483 6.381 5.612 1.156 0.2229 -0.8336 0.1208 +35474TIP3 OH216484 1.372 2.786 18.070 -1.1406 -0.1278 -0.2076 +35474TIP3 H116485 1.332 2.721 18.128 -2.0077 -1.7798 -2.4973 +35474TIP3 H216486 1.456 2.747 18.045 -0.7582 0.5735 -0.0337 +35475TIP3 OH216487 6.910 3.910 2.000 -0.3155 -0.2049 -0.6498 +35475TIP3 H116488 6.866 3.982 1.954 -1.7224 -1.9425 -2.1623 +35475TIP3 H216489 6.994 3.900 1.956 -0.1827 0.3784 -0.5395 +35476TIP3 OH216490 4.069 5.161 1.840 -0.3564 0.7730 -0.0043 +35476TIP3 H116491 4.086 5.253 1.862 0.5688 0.7122 -0.4106 +35476TIP3 H216492 4.041 5.122 1.923 1.6493 0.8810 0.7880 +35477TIP3 OH216493 0.236 2.672 19.171 0.5681 -0.4999 0.2684 +35477TIP3 H116494 0.292 2.742 19.207 1.7484 -1.7552 0.9617 +35477TIP3 H216495 0.168 2.661 19.237 0.5855 -0.2363 0.3332 +35478TIP3 OH216496 0.376 1.245 3.348 0.0917 0.6033 -0.3998 +35478TIP3 H116497 0.291 1.207 3.325 1.1020 -0.9789 -1.7266 +35478TIP3 H216498 0.378 1.244 3.444 -1.2057 0.2707 -0.3641 +35479TIP3 OH216499 10.533 3.594 20.325 -0.3087 0.4191 -0.2465 +35479TIP3 H116500 10.570 3.595 20.414 2.0591 0.6381 -1.1771 +35479TIP3 H216501 10.500 3.683 20.313 0.4589 0.7485 0.0011 +35480TIP3 OH216502 1.213 5.947 0.500 -0.4991 -0.2835 0.7343 +35480TIP3 H116503 1.144 6.014 0.492 0.4356 0.9868 2.7731 +35480TIP3 H216504 1.274 5.967 0.429 -0.7618 0.3634 0.6864 +35481TIP3 OH216505 4.009 7.866 21.603 0.5186 -0.3300 0.2898 +35481TIP3 H116506 4.101 7.841 21.608 0.6340 -0.0068 -0.1713 +35481TIP3 H216507 4.000 7.935 21.669 0.1999 -1.5388 1.5608 +35482TIP3 OH216508 2.447 9.851 19.482 0.3969 -0.2954 -0.3782 +35482TIP3 H116509 2.427 9.830 19.391 1.2372 -0.9952 -0.4160 +35482TIP3 H216510 2.391 9.793 19.534 0.4791 -0.4467 -0.4599 +35483TIP3 OH216511 4.895 5.577 22.063 -0.0070 -0.7255 -0.5646 +35483TIP3 H116512 4.841 5.522 22.006 -2.3440 1.7010 -0.8865 +35483TIP3 H216513 4.936 5.641 22.005 -0.0314 -0.0460 0.1410 +35484TIP3 OH216514 3.562 5.745 19.139 0.4867 -0.4333 -0.6170 +35484TIP3 H116515 3.562 5.707 19.052 -1.3744 -0.3410 -0.6839 +35484TIP3 H216516 3.598 5.833 19.127 0.1923 -0.4034 -1.2957 +35485TIP3 OH216517 7.102 2.484 21.849 0.2133 0.3512 -0.2942 +35485TIP3 H116518 7.163 2.555 21.828 1.0737 -0.4432 -0.5539 +35485TIP3 H216519 7.021 2.506 21.802 -0.0010 1.8628 0.7491 +35486TIP3 OH216520 9.961 9.010 22.118 -0.2358 -0.5266 0.3939 +35486TIP3 H116521 9.985 8.992 22.209 0.4786 -0.6078 0.1966 +35486TIP3 H216522 10.028 9.071 22.087 -1.4596 0.8766 0.4317 +35487TIP3 OH216523 5.895 4.934 22.475 -0.0899 0.4546 -0.5063 +35487TIP3 H116524 5.917 4.897 22.560 1.1708 -0.3372 -1.1405 +35487TIP3 H216525 5.963 4.999 22.459 -1.3022 1.8650 -0.1766 +35488TIP3 OH216526 10.064 1.699 0.615 -0.2799 0.2034 0.1706 +35488TIP3 H116527 9.995 1.753 0.577 -0.3963 -0.3033 -0.3461 +35488TIP3 H216528 10.106 1.656 0.540 0.5168 0.4065 0.4892 +35489TIP3 OH216529 11.467 4.237 20.472 0.1496 0.4272 0.5646 +35489TIP3 H116530 11.532 4.304 20.492 0.4918 -0.4886 2.7434 +35489TIP3 H216531 11.496 4.160 20.521 -0.8357 -1.0153 -0.9767 +35490TIP3 OH216532 7.180 0.158 21.688 -0.2807 0.0071 0.2031 +35490TIP3 H116533 7.085 0.148 21.675 -0.6609 1.6370 1.3222 +35490TIP3 H216534 7.198 0.249 21.662 0.8598 -0.1102 0.5575 +35491TIP3 OH216535 2.973 6.873 19.269 0.0316 -0.4660 0.2072 +35491TIP3 H116536 2.903 6.937 19.283 -0.1759 -1.0656 2.0978 +35491TIP3 H216537 2.951 6.832 19.186 -0.1067 1.5409 -0.8170 +35492TIP3 OH216538 8.886 1.945 0.233 0.5915 -0.0782 0.4763 +35492TIP3 H116539 8.862 2.036 0.253 0.3790 -0.0582 0.1428 +35492TIP3 H216540 8.822 1.892 0.280 0.4048 -0.0420 0.2668 +35493TIP3 OH216541 11.024 5.395 20.833 -0.2549 0.5637 -0.1872 +35493TIP3 H116542 11.058 5.372 20.747 0.0946 -0.1673 0.1367 +35493TIP3 H216543 10.946 5.340 20.843 0.0977 0.1257 0.2381 +35494TIP3 OH216544 2.383 3.845 22.359 -0.4805 0.2113 -0.3705 +35494TIP3 H116545 2.303 3.799 22.385 -0.6811 0.2717 -0.8841 +35494TIP3 H216546 2.441 3.836 22.435 -0.9785 0.1836 0.0111 +35495TIP3 OH216547 10.069 7.300 21.502 0.3743 0.0997 -0.0898 +35495TIP3 H116548 9.991 7.296 21.447 1.0720 1.8929 -1.3099 +35495TIP3 H216549 10.036 7.291 21.592 -1.1440 0.1344 -0.6177 +35496TIP3 OH216550 0.928 9.654 21.755 0.2990 -0.3521 0.4880 +35496TIP3 H116551 0.997 9.654 21.821 2.2088 -3.6116 -1.2528 +35496TIP3 H216552 0.858 9.601 21.793 1.1760 -1.7756 0.2230 +35497TIP3 OH216553 11.433 7.467 3.976 0.4843 0.0168 0.2343 +35497TIP3 H116554 11.513 7.514 3.996 0.0589 0.3237 1.2409 +35497TIP3 H216555 11.407 7.425 4.058 -1.1288 1.0586 0.3155 +35498TIP3 OH216556 2.659 2.969 1.530 0.4003 0.8316 0.3779 +35498TIP3 H116557 2.572 2.993 1.561 0.6150 -0.0815 1.7737 +35498TIP3 H216558 2.644 2.934 1.442 -0.5698 1.1456 0.4085 +35499TIP3 OH216559 8.053 7.430 21.552 0.8211 0.2986 0.0577 +35499TIP3 H116560 8.086 7.499 21.609 0.8721 -0.1709 0.6107 +35499TIP3 H216561 7.958 7.434 21.562 0.8582 -0.1897 0.6735 +35500TIP3 OH216562 6.429 4.449 21.405 -0.0279 -0.2751 -0.7171 +35500TIP3 H116563 6.482 4.369 21.404 3.6532 1.9506 -0.2673 +35500TIP3 H216564 6.434 4.482 21.315 0.8731 0.8463 -0.2685 +35501TIP3 OH216565 8.946 10.926 1.877 0.2009 0.1544 -0.0202 +35501TIP3 H116566 9.022 10.885 1.918 0.5939 -0.8625 -1.6676 +35501TIP3 H216567 8.981 10.970 1.799 -1.1530 -2.9095 -2.5824 +35502TIP3 OH216568 7.148 8.511 0.836 0.2769 -0.4739 0.8175 +35502TIP3 H116569 7.145 8.597 0.792 0.3551 0.3975 2.4494 +35502TIP3 H216570 7.219 8.464 0.792 1.4932 1.0070 1.1011 +35503TIP3 OH216571 3.650 3.397 0.848 0.1413 0.6796 -0.2838 +35503TIP3 H116572 3.636 3.378 0.941 1.0815 0.6582 -0.1396 +35503TIP3 H216573 3.678 3.313 0.811 -1.4721 0.3614 -0.8675 +35504TIP3 OH216574 0.497 8.333 19.574 0.2803 0.3705 0.4895 +35504TIP3 H116575 0.471 8.249 19.613 1.3513 0.9064 2.5198 +35504TIP3 H216576 0.447 8.398 19.623 1.5036 1.0706 0.8365 +35505TIP3 OH216577 9.181 5.829 0.994 -0.5595 0.5830 0.1529 +35505TIP3 H116578 9.255 5.863 1.044 -0.6605 -0.1775 0.8378 +35505TIP3 H216579 9.139 5.906 0.956 0.7395 1.0098 -0.4727 +35506TIP3 OH216580 11.249 1.109 1.635 -0.3240 -0.0771 0.3487 +35506TIP3 H116581 11.296 1.069 1.561 -0.9452 -0.1495 -0.0137 +35506TIP3 H216582 11.256 1.203 1.620 1.5334 0.0100 1.4463 +35507TIP3 OH216583 10.152 3.182 21.061 -0.1578 -0.3110 0.4964 +35507TIP3 H116584 10.142 3.117 20.992 -1.7406 2.4637 -2.1075 +35507TIP3 H216585 10.175 3.131 21.139 -0.3622 -3.8181 -1.5474 +35508TIP3 OH216586 2.320 0.368 22.137 0.2482 -0.2173 0.2480 +35508TIP3 H116587 2.263 0.438 22.105 -1.2055 -1.9927 -1.3023 +35508TIP3 H216588 2.394 0.367 22.076 1.6792 1.6299 1.8475 +35509TIP3 OH216589 10.831 3.974 22.370 -0.7497 0.9193 -0.1979 +35509TIP3 H116590 10.753 3.979 22.425 -1.4694 2.3537 -1.3125 +35509TIP3 H216591 10.839 4.060 22.330 1.1991 0.6867 -0.4185 +35510TIP3 OH216592 9.073 0.109 20.486 -0.2877 0.1019 -0.2057 +35510TIP3 H116593 9.156 0.142 20.450 0.1491 -0.5567 0.1842 +35510TIP3 H216594 9.051 0.035 20.430 -0.0296 -0.4180 0.3774 +35511TIP3 OH216595 8.418 9.030 20.817 -0.3652 -0.3996 -0.9198 +35511TIP3 H116596 8.430 9.000 20.907 0.2070 -0.4493 -1.0098 +35511TIP3 H216597 8.506 9.029 20.780 -0.2919 1.5138 -0.8795 +35512TIP3 OH216598 6.391 3.457 -0.008 0.1172 0.3768 0.2973 +35512TIP3 H116599 6.312 3.496 0.029 -0.5034 -0.4853 -0.0738 +35512TIP3 H216600 6.463 3.496 0.041 -0.5786 0.6353 1.1299 +35513TIP3 OH216601 6.020 -0.013 1.197 -0.1312 0.2543 -0.0146 +35513TIP3 H116602 6.029 0.058 1.133 0.6313 1.3977 1.3179 +35513TIP3 H216603 6.074 0.014 1.271 -0.5772 -1.2862 0.9184 +35514TIP3 OH216604 8.648 1.896 2.422 -0.2205 -0.0905 -0.1056 +35514TIP3 H116605 8.646 1.809 2.463 0.0752 0.4455 1.0989 +35514TIP3 H216606 8.558 1.912 2.395 -0.1487 -1.0468 -0.9592 +35515TIP3 OH216607 5.950 3.686 20.482 0.4034 0.1663 -0.2334 +35515TIP3 H116608 5.900 3.612 20.447 0.4904 -0.3063 0.6077 +35515TIP3 H216609 5.958 3.747 20.409 -0.1711 -0.3997 -0.7776 +35516TIP3 OH216610 1.532 0.774 0.241 -0.3444 -0.2941 -0.2830 +35516TIP3 H116611 1.577 0.707 0.189 0.5324 0.7221 -0.8635 +35516TIP3 H216612 1.546 0.856 0.193 -2.1808 0.1848 -0.0703 +35517TIP3 OH216613 0.671 8.435 3.443 -0.9324 0.1043 -1.0988 +35517TIP3 H116614 0.623 8.513 3.470 0.0345 0.5437 -0.6357 +35517TIP3 H216615 0.719 8.408 3.521 -0.8260 -0.6413 -1.4104 +35518TIP3 OH216616 3.673 8.456 3.334 -0.8039 -0.3265 -0.0882 +35518TIP3 H116617 3.682 8.387 3.269 -0.9913 0.2627 -0.7455 +35518TIP3 H216618 3.732 8.430 3.405 2.3008 0.8866 -2.0687 +35519TIP3 OH216619 6.997 1.048 22.334 -0.0202 0.0572 -0.0162 +35519TIP3 H116620 7.060 1.043 22.262 -0.9286 -0.9334 -0.7825 +35519TIP3 H216621 6.940 0.972 22.321 -0.4798 0.1140 1.5047 +35520TIP3 OH216622 10.295 6.375 3.276 -0.4403 -0.0700 0.1095 +35520TIP3 H116623 10.260 6.348 3.361 -1.8449 1.1967 -0.0164 +35520TIP3 H216624 10.371 6.429 3.298 -0.1840 -0.5782 0.5063 +35521TIP3 OH216625 3.396 1.504 1.241 0.2642 -0.0277 -0.3498 +35521TIP3 H116626 3.486 1.502 1.272 -0.6761 2.9233 3.1686 +35521TIP3 H216627 3.391 1.584 1.188 -0.4274 0.1666 0.0036 +35522TIP3 OH216628 11.190 1.067 0.458 -0.5435 -0.1759 0.1068 +35522TIP3 H116629 11.229 1.111 0.382 1.2460 -1.3552 0.2973 +35522TIP3 H216630 11.209 0.974 0.445 2.0417 -0.2111 3.1554 +35523TIP3 OH216631 7.483 1.712 2.897 -0.6887 -0.2198 0.7055 +35523TIP3 H116632 7.509 1.785 2.841 -0.4735 0.0292 1.1271 +35523TIP3 H216633 7.414 1.667 2.848 -1.4869 0.8090 0.8413 +35524TIP3 OH216634 7.199 0.524 2.253 0.6469 0.1624 -0.3220 +35524TIP3 H116635 7.171 0.551 2.341 0.4596 1.2136 -0.6902 +35524TIP3 H216636 7.293 0.507 2.262 0.9631 1.8040 -0.2568 +35525TIP3 OH216637 11.365 7.576 22.409 -0.1863 -0.1006 0.2186 +35525TIP3 H116638 11.417 7.619 22.477 0.3554 0.0150 -0.2511 +35525TIP3 H216639 11.274 7.597 22.430 0.0533 1.0184 0.1775 +35526TIP3 OH216640 8.355 5.573 22.013 0.0912 0.1758 0.2881 +35526TIP3 H116641 8.409 5.539 21.941 0.0071 0.7499 -0.0462 +35526TIP3 H216642 8.307 5.646 21.975 0.1014 0.5312 0.9523 +35527TIP3 OH216643 8.857 1.144 20.757 -0.4095 0.2131 -0.2719 +35527TIP3 H116644 8.851 1.120 20.850 -0.3200 0.9747 -0.0599 +35527TIP3 H216645 8.927 1.089 20.723 0.1218 0.5054 0.3180 +35528TIP3 OH216646 9.074 8.810 21.777 -0.0070 0.0420 -0.3380 +35528TIP3 H116647 8.979 8.822 21.779 -0.0097 0.0281 -0.3726 +35528TIP3 H216648 9.096 8.781 21.866 -0.1732 -1.0336 -0.6385 +35529TIP3 OH216649 5.118 0.893 0.235 0.0099 0.0352 0.3259 +35529TIP3 H116650 5.025 0.893 0.256 -0.0063 0.8153 0.2634 +35529TIP3 H216651 5.161 0.884 0.321 -0.1233 -2.7935 0.1968 +35530TIP3 OH216652 4.829 0.874 19.775 -0.1303 0.2461 0.1228 +35530TIP3 H116653 4.867 0.956 19.743 0.0252 0.2964 0.4323 +35530TIP3 H216654 4.797 0.896 19.863 -3.0775 0.8781 -0.9988 +35531TIP3 OH216655 1.389 7.005 20.920 0.2248 0.2293 0.4543 +35531TIP3 H116656 1.318 7.014 20.855 -0.7702 -0.0699 1.4576 +35531TIP3 H216657 1.404 6.910 20.925 0.6985 0.2909 0.2567 +35532TIP3 OH216658 10.090 4.041 21.356 0.5775 0.0299 0.0365 +35532TIP3 H116659 10.104 4.024 21.263 0.6797 0.2499 0.0115 +35532TIP3 H216660 9.996 4.025 21.369 0.6066 -0.2152 -0.0567 +35533TIP3 OH216661 9.551 0.347 1.227 0.6865 0.0973 -0.2128 +35533TIP3 H116662 9.535 0.440 1.219 1.2071 0.0968 -1.5450 +35533TIP3 H216663 9.618 0.340 1.295 1.5060 0.8057 -0.9231 +35534TIP3 OH216664 10.029 10.385 21.098 -0.0860 0.6103 0.1196 +35534TIP3 H116665 9.975 10.462 21.079 2.1190 1.9553 -1.1186 +35534TIP3 H216666 10.053 10.351 21.012 0.4759 -0.3441 0.6374 +35535TIP3 OH216667 1.498 11.172 19.859 0.7005 -0.2313 -0.2731 +35535TIP3 H116668 1.449 11.101 19.902 1.3742 -0.0446 0.8290 +35535TIP3 H216669 1.489 11.153 19.766 -0.9681 -0.5346 -0.0765 +35536TIP3 OH216670 9.382 3.584 3.177 0.3545 0.3170 -0.0420 +35536TIP3 H116671 9.474 3.590 3.149 0.2083 -1.1033 -0.8967 +35536TIP3 H216672 9.341 3.662 3.140 0.4497 -0.8613 -2.8211 +35537TIP3 OH216673 4.824 5.949 0.626 -0.3884 0.0864 -0.4877 +35537TIP3 H116674 4.841 5.965 0.719 2.7033 -0.0853 -0.9455 +35537TIP3 H216675 4.752 6.008 0.604 -2.5270 -1.2057 2.3985 +35538TIP3 OH216676 9.365 1.983 20.768 0.0505 -0.1104 -1.2581 +35538TIP3 H116677 9.327 1.917 20.827 1.6678 0.8588 1.0359 +35538TIP3 H216678 9.453 1.951 20.749 1.0204 1.4848 0.2487 +35539TIP3 OH216679 0.162 5.712 0.144 -0.6745 0.3471 -0.2350 +35539TIP3 H116680 0.139 5.671 0.227 0.8224 -0.6496 -0.2794 +35539TIP3 H216681 0.132 5.803 0.153 0.0832 0.4517 1.6805 +35540TIP3 OH216682 2.852 6.878 2.858 0.3596 0.3419 -0.0641 +35540TIP3 H116683 2.910 6.921 2.795 -1.1373 0.6335 -1.3120 +35540TIP3 H216684 2.907 6.811 2.899 1.8321 1.2491 -0.4523 +35541TIP3 OH216685 10.910 3.274 21.825 -0.1417 -0.1126 -0.3527 +35541TIP3 H116686 10.934 3.276 21.917 -2.0075 -0.8135 0.1960 +35541TIP3 H216687 10.991 3.251 21.779 0.5316 -1.0336 1.2309 +35542TIP3 OH216688 11.358 8.169 19.355 -0.0551 0.2366 0.1274 +35542TIP3 H116689 11.419 8.206 19.292 -0.8202 -0.1082 -0.8498 +35542TIP3 H216690 11.390 8.080 19.371 -0.0358 0.2184 -0.0194 +35543TIP3 OH216691 5.640 5.819 20.543 -0.2741 -0.0683 0.0167 +35543TIP3 H116692 5.603 5.816 20.631 2.4719 -1.4345 1.2540 +35543TIP3 H216693 5.628 5.730 20.509 1.0171 -0.3062 0.1274 +35544TIP3 OH216694 9.151 9.784 21.534 0.2327 -0.0800 -0.6248 +35544TIP3 H116695 9.109 9.702 21.509 0.3732 0.0166 -1.2013 +35544TIP3 H216696 9.090 9.824 21.596 0.7452 -1.1831 0.6274 +35545TIP3 OH216697 11.534 2.369 19.878 0.0238 -0.1592 -0.0978 +35545TIP3 H116698 11.488 2.358 19.795 -1.8025 1.1241 0.6768 +35545TIP3 H216699 11.476 2.424 19.930 1.3191 -0.5909 1.8924 +35546TIP3 OH216700 1.164 2.209 17.920 0.1291 0.1741 -0.1683 +35546TIP3 H116701 1.194 2.299 17.935 0.2974 0.0187 0.4535 +35546TIP3 H216702 1.069 2.217 17.908 0.0329 0.3455 0.6716 +35547TIP3 OH216703 1.474 4.204 21.046 -0.0375 0.4645 0.2650 +35547TIP3 H116704 1.510 4.128 20.999 -0.4880 -0.2745 1.0947 +35547TIP3 H216705 1.542 4.228 21.109 -0.1167 0.4137 0.3696 +35548TIP3 OH216706 2.966 8.285 2.970 -0.7216 0.2095 -0.5098 +35548TIP3 H116707 2.913 8.338 3.030 -1.8214 -0.3319 -0.9607 +35548TIP3 H216708 2.938 8.313 2.883 -1.2439 -1.0106 -0.7558 +35549TIP3 OH216709 2.149 0.503 21.615 0.3520 -0.5044 0.5132 +35549TIP3 H116710 2.198 0.579 21.584 1.3211 -0.1639 2.7028 +35549TIP3 H216711 2.216 0.436 21.630 -0.1736 -0.8976 1.1404 +35550TIP3 OH216712 0.907 5.055 21.316 0.6222 -0.2469 0.3580 +35550TIP3 H116713 0.982 5.064 21.258 -0.6107 1.2637 -1.1011 +35550TIP3 H216714 0.833 5.040 21.257 -0.4580 -0.1984 1.6521 +35551TIP3 OH216715 6.157 7.130 2.339 0.3296 0.2313 1.0042 +35551TIP3 H116716 6.074 7.129 2.387 -0.3446 1.8028 -0.0640 +35551TIP3 H216717 6.174 7.223 2.321 1.9973 -0.1051 0.6298 +35552TIP3 OH216718 6.730 4.600 3.412 0.9921 0.0797 0.4550 +35552TIP3 H116719 6.712 4.564 3.499 0.7849 -0.4419 0.1991 +35552TIP3 H216720 6.707 4.530 3.351 0.4987 0.6677 -0.0582 +35553TIP3 OH216721 5.410 4.829 22.128 0.0740 0.0502 0.4895 +35553TIP3 H116722 5.409 4.883 22.207 0.1860 -0.0606 0.5669 +35553TIP3 H216723 5.467 4.875 22.067 -0.6906 0.5853 0.1577 +35554TIP3 OH216724 7.401 4.007 3.569 -0.4412 0.3013 0.0778 +35554TIP3 H116725 7.482 3.988 3.522 -0.6722 2.7842 -1.5067 +35554TIP3 H216726 7.336 3.951 3.528 -0.3300 1.3556 -1.6410 +35555TIP3 OH216727 2.732 9.986 0.510 0.7300 -0.4448 -0.1618 +35555TIP3 H116728 2.814 9.947 0.540 1.1799 -0.3418 -1.2509 +35555TIP3 H216729 2.756 10.044 0.439 0.1453 2.3551 1.7836 +35556TIP3 OH216730 3.700 4.309 0.888 -0.5515 -0.4130 0.1957 +35556TIP3 H116731 3.771 4.250 0.864 -0.7326 -0.2707 -0.7433 +35556TIP3 H216732 3.686 4.362 0.810 -1.6068 -0.3591 0.4048 +35557TIP3 OH216733 1.958 0.704 3.275 0.0443 0.8234 -0.2891 +35557TIP3 H116734 2.038 0.660 3.306 0.9499 2.2277 -0.5431 +35557TIP3 H216735 1.890 0.638 3.284 1.0123 -0.0581 1.0203 +35558TIP3 OH216736 11.344 10.393 2.238 -0.3113 -0.6579 -0.4679 +35558TIP3 H116737 11.416 10.342 2.201 -0.8785 -0.7447 -1.4769 +35558TIP3 H216738 11.362 10.395 2.332 1.1207 -0.5086 -0.7164 +35559TIP3 OH216739 5.276 3.336 20.414 0.0316 0.0633 -0.1186 +35559TIP3 H116740 5.250 3.325 20.505 -3.8557 1.4463 -0.8372 +35559TIP3 H216741 5.271 3.248 20.376 1.8877 -0.5558 0.9360 +35560TIP3 OH216742 8.967 2.910 21.828 0.7305 -0.5667 -0.0557 +35560TIP3 H116743 8.969 2.955 21.912 1.3429 1.0180 -0.8912 +35560TIP3 H216744 8.927 2.972 21.767 1.6763 -1.0972 -1.2628 +35561TIP3 OH216745 6.089 1.007 21.366 0.6933 0.2154 -0.1485 +35561TIP3 H116746 6.148 1.038 21.296 0.5534 0.1813 -0.2829 +35561TIP3 H216747 6.145 0.954 21.423 0.8869 0.5451 -0.0331 +35562TIP3 OH216748 3.683 5.373 20.134 0.4920 -0.6536 0.1898 +35562TIP3 H116749 3.607 5.327 20.171 -0.0427 0.4079 0.4426 +35562TIP3 H216750 3.726 5.307 20.079 -1.6629 -0.7766 -1.4986 +35563TIP3 OH216751 10.044 3.388 20.193 -0.0344 -0.0454 -0.9385 +35563TIP3 H116752 10.052 3.301 20.154 -0.0422 -1.5170 2.0359 +35563TIP3 H216753 10.125 3.400 20.242 -2.0381 -0.8655 3.0076 +35564TIP3 OH216754 5.854 2.576 19.784 0.0401 0.3510 0.5691 +35564TIP3 H116755 5.905 2.499 19.761 0.3188 0.3216 1.2468 +35564TIP3 H216756 5.915 2.649 19.774 -0.2486 0.4981 -0.1596 +35565TIP3 OH216757 0.701 2.692 1.989 -0.3782 0.0028 -0.4688 +35565TIP3 H116758 0.731 2.777 2.020 -1.4439 -0.5715 2.5328 +35565TIP3 H216759 0.777 2.634 2.001 -0.6781 -0.1427 0.9643 +35566TIP3 OH216760 7.768 0.211 20.370 0.4941 0.1694 -0.3077 +35566TIP3 H116761 7.687 0.227 20.321 -0.1176 -1.2541 0.1765 +35566TIP3 H216762 7.738 0.179 20.455 1.5642 0.9689 0.3844 +35567TIP3 OH216763 2.143 1.803 0.718 -0.0641 -0.0934 -0.0478 +35567TIP3 H116764 2.197 1.882 0.730 0.7382 -0.3963 -1.3784 +35567TIP3 H216765 2.197 1.732 0.752 -0.3307 -0.2093 0.1363 +35568TIP3 OH216766 7.252 11.459 0.502 0.2458 0.2488 -0.6925 +35568TIP3 H116767 7.219 11.392 0.442 2.6172 0.3210 -2.2008 +35568TIP3 H216768 7.229 11.542 0.460 -0.7185 0.3964 0.0680 +35569TIP3 OH216769 0.207 0.309 20.990 -0.3596 0.0115 0.2330 +35569TIP3 H116770 0.132 0.263 21.029 -0.6859 0.0867 -0.2984 +35569TIP3 H216771 0.219 0.266 20.905 0.1127 0.0966 0.2589 +35570TIP3 OH216772 8.484 0.621 0.695 0.2533 -0.2123 -0.2615 +35570TIP3 H116773 8.471 0.708 0.657 -1.7398 -1.1893 -2.0139 +35570TIP3 H216774 8.509 0.638 0.786 0.0767 2.1684 -0.5962 +35571TIP3 OH216775 11.275 5.049 19.546 -0.0306 0.0060 -0.0372 +35571TIP3 H116776 11.335 5.120 19.567 -0.3010 0.7282 -1.5680 +35571TIP3 H216777 11.200 5.091 19.505 -0.3981 -1.1127 -0.5754 +35572TIP3 OH216778 5.564 10.353 0.974 0.1102 0.0918 0.1499 +35572TIP3 H116779 5.499 10.408 1.018 -0.4913 1.9581 -2.7643 +35572TIP3 H216780 5.519 10.270 0.958 -1.3866 1.1175 -1.2248 +35573TIP3 OH216781 1.347 3.353 19.975 0.0057 -0.4604 0.7103 +35573TIP3 H116782 1.264 3.323 19.937 -0.0379 -0.2592 0.6459 +35573TIP3 H216783 1.338 3.449 19.980 0.4763 -0.3787 0.1349 +35574TIP3 OH216784 2.412 10.828 21.526 -0.0762 0.3499 0.9393 +35574TIP3 H116785 2.506 10.845 21.528 0.0515 -0.2205 0.1879 +35574TIP3 H216786 2.390 10.805 21.616 0.5754 0.1151 1.0451 +35575TIP3 OH216787 10.041 5.916 1.437 -0.0057 -0.0921 -0.0752 +35575TIP3 H116788 10.028 5.970 1.515 -2.9429 0.3403 -0.7694 +35575TIP3 H216789 10.075 5.977 1.371 -1.2809 0.4704 -0.2360 +35576TIP3 OH216790 9.640 0.800 22.349 0.7643 -0.3762 -0.1619 +35576TIP3 H116791 9.723 0.816 22.394 1.1624 1.7773 -1.5581 +35576TIP3 H216792 9.664 0.763 22.265 0.2260 -0.7594 -0.1566 +35577TIP3 OH216793 5.362 4.280 1.033 0.2682 -0.1286 0.1767 +35577TIP3 H116794 5.334 4.357 0.984 -0.6491 0.3141 1.3332 +35577TIP3 H216795 5.412 4.228 0.971 -1.0157 0.3048 -1.2708 +35578TIP3 OH216796 5.247 5.728 21.009 0.5708 0.0868 0.2870 +35578TIP3 H116797 5.319 5.712 21.071 1.8661 2.5154 -0.4433 +35578TIP3 H216798 5.180 5.665 21.034 1.3155 0.4243 3.7026 +35579TIP3 OH216799 7.572 10.371 0.812 -0.7604 -0.1538 -0.5130 +35579TIP3 H116800 7.557 10.332 0.898 0.3830 1.3980 0.4366 +35579TIP3 H216801 7.557 10.465 0.825 2.9197 0.6503 -1.0452 +35580TIP3 OH216802 3.799 5.716 19.391 0.0536 -0.0863 0.2620 +35580TIP3 H116803 3.737 5.759 19.333 0.5755 -1.0977 -1.1054 +35580TIP3 H216804 3.885 5.735 19.354 0.3799 -1.0786 0.4664 +35581TIP3 OH216805 9.448 5.907 18.795 -0.2341 0.0675 0.6052 +35581TIP3 H116806 9.496 5.862 18.726 -1.1358 0.5189 -0.3462 +35581TIP3 H216807 9.392 5.839 18.833 -0.9812 0.1891 -0.2637 +35582TIP3 OH216808 5.560 6.607 0.356 -0.3478 0.6444 -0.2587 +35582TIP3 H116809 5.546 6.697 0.327 -1.0566 0.3898 -0.7212 +35582TIP3 H216810 5.502 6.596 0.430 -1.8976 -0.0763 -1.5171 +35583TIP3 OH216811 10.911 9.277 20.077 -0.5208 0.1598 0.3154 +35583TIP3 H116812 10.990 9.223 20.087 -0.3978 -0.0518 -1.5677 +35583TIP3 H216813 10.940 9.366 20.095 -0.1591 -0.0736 0.9328 +35584TIP3 OH216814 7.592 4.957 1.655 -0.1553 -0.5057 -0.6533 +35584TIP3 H116815 7.621 5.048 1.644 -1.5811 0.0082 -0.3839 +35584TIP3 H216816 7.628 4.930 1.739 -2.0761 0.8162 0.6792 +35585TIP3 OH216817 1.637 4.333 21.279 0.3694 0.4596 -0.5387 +35585TIP3 H116818 1.573 4.376 21.336 0.0234 0.9109 -1.2642 +35585TIP3 H216819 1.721 4.372 21.303 0.7276 -1.4100 1.7205 +35586TIP3 OH216820 10.775 4.003 19.676 0.1710 -0.4914 0.1780 +35586TIP3 H116821 10.757 4.034 19.765 -0.6578 0.0181 -0.1560 +35586TIP3 H216822 10.868 3.979 19.678 0.1175 -0.6770 1.2287 +35587TIP3 OH216823 9.206 11.410 2.379 0.2194 -0.1790 0.2017 +35587TIP3 H116824 9.232 11.436 2.467 -0.3844 1.5396 -0.0798 +35587TIP3 H216825 9.212 11.491 2.328 -2.5228 -0.3580 -0.5875 +35588TIP3 OH216826 0.891 8.122 1.098 0.0945 -0.3637 0.7906 +35588TIP3 H116827 0.842 8.100 1.018 0.5193 2.6881 -0.4571 +35588TIP3 H216828 0.828 8.171 1.151 -0.1628 -2.3228 2.3676 +35589TIP3 OH216829 5.605 3.273 1.540 -0.0069 0.1860 0.5613 +35589TIP3 H116830 5.552 3.316 1.474 -1.3220 -0.6647 1.0204 +35589TIP3 H216831 5.556 3.284 1.622 0.9995 0.2070 1.1890 +35590TIP3 OH216832 11.175 3.856 3.801 0.2503 0.1335 0.0036 +35590TIP3 H116833 11.127 3.777 3.824 0.3070 0.7504 2.4845 +35590TIP3 H216834 11.233 3.829 3.730 2.1904 -2.7952 2.4862 +35591TIP3 OH216835 1.595 1.840 20.860 -0.5862 0.4684 0.1216 +35591TIP3 H116836 1.554 1.920 20.827 -1.4674 -0.7560 -1.9742 +35591TIP3 H216837 1.587 1.778 20.788 3.4491 -0.4322 0.2222 +35592TIP3 OH216838 4.600 4.973 22.465 0.9804 -0.0240 -0.4923 +35592TIP3 H116839 4.645 4.969 22.381 1.2768 0.6224 -0.3760 +35592TIP3 H216840 4.529 4.910 22.457 -0.3843 1.5827 -2.0845 +35593TIP3 OH216841 7.256 9.369 0.152 0.2752 0.5116 0.0566 +35593TIP3 H116842 7.282 9.375 0.060 2.1357 0.2762 0.5211 +35593TIP3 H216843 7.164 9.341 0.149 0.4802 -0.1481 -1.7168 +35594TIP3 OH216844 0.757 2.592 22.325 -0.0379 -0.1183 -0.1394 +35594TIP3 H116845 0.674 2.615 22.284 0.8835 2.6007 -0.6853 +35594TIP3 H216846 0.734 2.568 22.415 -1.5698 -1.3906 -0.8259 +35595TIP3 OH216847 3.077 3.836 3.590 0.2126 -0.0826 0.1552 +35595TIP3 H116848 3.031 3.897 3.648 1.6388 -0.0696 1.3258 +35595TIP3 H216849 3.013 3.817 3.520 -1.0479 0.9969 0.9561 +35596TIP3 OH216850 2.427 6.894 18.900 0.3182 0.5998 0.1768 +35596TIP3 H116851 2.421 6.802 18.874 0.4898 0.5320 0.3734 +35596TIP3 H216852 2.336 6.922 18.910 0.1445 1.1858 -2.3805 +35597TIP3 OH216853 10.261 1.928 18.732 0.0253 -0.1232 0.0378 +35597TIP3 H116854 10.355 1.933 18.745 0.2150 -1.2567 -0.7406 +35597TIP3 H216855 10.237 1.841 18.767 -0.8083 0.3342 0.6559 +35598TIP3 OH216856 5.292 5.082 20.075 0.3384 0.5504 -0.0770 +35598TIP3 H116857 5.379 5.079 20.035 0.0349 0.7408 -0.7816 +35598TIP3 H216858 5.271 4.991 20.096 0.7461 0.5169 0.1855 +35599TIP3 OH216859 0.976 11.512 22.451 0.2635 0.3278 0.3107 +35599TIP3 H116860 1.017 11.557 22.377 0.7732 -0.1698 0.2887 +35599TIP3 H216861 0.903 11.569 22.476 -0.1586 0.3025 -0.8246 +35600TIP3 OH216862 2.988 6.618 3.795 0.3805 -0.2535 -0.0380 +35600TIP3 H116863 2.901 6.657 3.801 1.1597 1.4533 0.9851 +35600TIP3 H216864 3.044 6.676 3.847 1.9356 -1.8927 0.2187 +35601TIP3 OH216865 5.739 8.376 1.530 0.8001 -0.3250 0.0296 +35601TIP3 H116866 5.819 8.382 1.477 2.6490 -0.6264 2.6314 +35601TIP3 H216867 5.710 8.285 1.519 0.4510 -0.0738 -1.3410 +35602TIP3 OH216868 8.720 0.817 22.366 -0.2942 0.1521 0.4106 +35602TIP3 H116869 8.734 0.802 22.272 -3.4322 0.8324 -0.3028 +35602TIP3 H216870 8.778 0.755 22.409 -1.0343 -2.5342 -2.0951 +35603TIP3 OH216871 11.171 5.002 18.435 0.3068 -0.7081 0.5623 +35603TIP3 H116872 11.101 5.036 18.490 -2.0352 -0.4595 -2.3372 +35603TIP3 H216873 11.221 5.079 18.409 0.9729 -0.7442 1.6730 +35604TIP3 OH216874 9.623 9.368 2.538 0.4945 -0.2288 0.5136 +35604TIP3 H116875 9.540 9.343 2.578 0.1217 0.7351 0.3663 +35604TIP3 H216876 9.599 9.430 2.469 1.1931 -1.3069 -0.7341 +35605TIP3 OH216877 6.224 1.977 1.250 -0.7216 -0.4923 0.5131 +35605TIP3 H116878 6.282 1.986 1.174 -0.4356 0.2862 0.8069 +35605TIP3 H216879 6.257 1.901 1.297 -2.0393 -2.1572 -1.0933 +35606TIP3 OH216880 3.804 5.938 0.558 0.0659 -0.1173 -0.2504 +35606TIP3 H116881 3.723 5.948 0.507 -0.2248 -0.5472 0.1062 +35606TIP3 H216882 3.784 5.865 0.618 0.4091 0.3502 0.4424 +35607TIP3 OH216883 7.180 1.768 19.363 0.0992 -0.1451 0.0526 +35607TIP3 H116884 7.230 1.804 19.290 0.3292 0.0787 0.3186 +35607TIP3 H216885 7.130 1.695 19.325 0.3513 -0.1410 -0.2876 +35608TIP3 OH216886 1.468 4.879 22.468 -0.7344 -0.0740 0.6948 +35608TIP3 H116887 1.412 4.826 22.410 -0.5497 0.0149 0.4335 +35608TIP3 H216888 1.514 4.815 22.522 0.5899 -0.2827 -0.6100 +35609TIP3 OH216889 4.798 3.479 0.711 0.5549 -0.6495 -0.1681 +35609TIP3 H116890 4.784 3.554 0.770 2.8896 1.0524 -1.6463 +35609TIP3 H216891 4.752 3.504 0.631 0.8485 -1.0736 -0.4657 +35610TIP3 OH216892 9.330 6.695 2.029 -0.5213 -0.1530 -0.3144 +35610TIP3 H116893 9.324 6.767 1.966 0.4163 0.0976 -0.1406 +35610TIP3 H216894 9.418 6.660 2.016 -1.5391 -2.4055 -1.5871 +35611TIP3 OH216895 9.183 6.729 20.560 -0.1007 -0.1853 -0.1722 +35611TIP3 H116896 9.119 6.658 20.555 -1.2131 0.7238 0.6081 +35611TIP3 H216897 9.131 6.809 20.547 0.9910 0.5463 -0.1972 +35612TIP3 OH216898 1.886 5.930 2.430 0.0290 0.0428 -0.0198 +35612TIP3 H116899 1.811 5.931 2.490 0.8571 -1.2086 1.0902 +35612TIP3 H216900 1.945 5.997 2.463 0.3386 -0.4241 0.3888 +35613TIP3 OH216901 10.100 3.839 22.437 -0.1914 -0.4602 -0.0920 +35613TIP3 H116902 10.182 3.889 22.443 -0.7308 0.2716 2.6273 +35613TIP3 H216903 10.112 3.766 22.498 -2.1934 0.7626 1.9131 +35614TIP3 OH216904 2.439 7.983 22.411 0.3139 -0.2186 0.3869 +35614TIP3 H116905 2.415 8.067 22.449 -1.0450 -0.2685 -0.2785 +35614TIP3 H216906 2.412 7.990 22.319 -0.4148 -1.5967 0.4732 +35615TIP3 OH216907 7.314 6.105 20.104 -0.3233 -0.0357 -0.1186 +35615TIP3 H116908 7.382 6.167 20.078 1.6309 -2.0092 -0.0614 +35615TIP3 H216909 7.239 6.159 20.130 1.3259 2.2570 0.1100 +35616TIP3 OH216910 4.803 4.290 22.430 -0.0024 0.0423 0.1704 +35616TIP3 H116911 4.890 4.257 22.408 -0.6956 -1.4449 -0.4643 +35616TIP3 H216912 4.820 4.369 22.481 1.7253 -0.7745 0.9531 +35617TIP3 OH216913 7.744 1.268 20.266 0.4183 -0.3153 -0.3484 +35617TIP3 H116914 7.701 1.183 20.259 1.4010 -0.7854 -0.7056 +35617TIP3 H216915 7.714 1.317 20.190 2.1995 -1.4233 -1.8411 +35618TIP3 OH216916 7.315 8.581 20.018 0.0954 -0.0919 0.0998 +35618TIP3 H116917 7.223 8.597 19.996 0.0811 1.9804 1.4219 +35618TIP3 H216918 7.326 8.619 20.105 2.7182 1.7674 -0.9073 +35619TIP3 OH216919 0.115 0.113 19.902 0.0193 0.2283 0.1587 +35619TIP3 H116920 0.072 0.195 19.925 0.2268 -0.0181 1.5098 +35619TIP3 H216921 0.195 0.112 19.954 -0.8309 -1.6054 1.5994 +35620TIP3 OH216922 3.515 0.086 2.620 -0.3505 0.3104 0.2444 +35620TIP3 H116923 3.441 0.026 2.635 -0.3723 0.7211 1.9029 +35620TIP3 H216924 3.474 0.165 2.585 -0.4588 -0.1651 -0.7398 +35621TIP3 OH216925 0.403 11.345 20.159 -1.0893 -0.0954 -0.5350 +35621TIP3 H116926 0.324 11.344 20.106 -1.9046 -0.8476 0.6405 +35621TIP3 H216927 0.444 11.259 20.143 -0.3905 0.3629 -1.2857 +35622TIP3 OH216928 2.029 4.229 19.264 -0.0908 0.0859 -0.1315 +35622TIP3 H116929 1.948 4.183 19.283 -0.8248 1.6961 0.8946 +35622TIP3 H216930 2.046 4.282 19.342 1.4042 0.5552 -0.7236 +35623TIP3 OH216931 1.152 3.362 0.600 -0.2854 0.0567 -0.3265 +35623TIP3 H116932 1.209 3.285 0.597 1.6145 1.4355 -1.6481 +35623TIP3 H216933 1.120 3.372 0.510 -0.4196 0.8603 -0.1995 +35624TIP3 OH216934 4.052 2.775 22.447 -0.5655 -0.1294 0.4790 +35624TIP3 H116935 4.109 2.737 22.514 0.9786 2.7073 0.9229 +35624TIP3 H216936 3.966 2.735 22.463 0.3421 -1.4220 2.4992 +35625TIP3 OH216937 2.727 1.078 19.278 -0.2493 -0.7326 -0.0295 +35625TIP3 H116938 2.776 1.158 19.258 -1.7683 0.5429 1.0830 +35625TIP3 H216939 2.775 1.008 19.232 0.8866 0.8503 -1.3778 +35626TIP3 OH216940 10.096 6.046 20.520 0.1717 0.5321 -0.2804 +35626TIP3 H116941 10.076 5.954 20.500 -0.2594 0.1196 1.8304 +35626TIP3 H216942 10.038 6.068 20.593 0.6763 2.3154 -0.3833 +35627TIP3 OH216943 5.850 4.137 21.256 1.2668 -0.2133 0.2180 +35627TIP3 H116944 5.860 4.123 21.162 -0.3115 1.9092 -0.3560 +35627TIP3 H216945 5.809 4.057 21.288 0.1176 -0.2673 -1.2722 +35628TIP3 OH216946 10.005 6.318 19.750 0.4631 -0.0884 0.1592 +35628TIP3 H116947 10.090 6.361 19.759 0.0772 0.2461 2.9540 +35628TIP3 H216948 9.964 6.362 19.675 1.6527 1.6563 0.4692 +35629TIP3 OH216949 4.973 6.789 0.604 -0.4929 0.4083 0.1993 +35629TIP3 H116950 4.915 6.722 0.568 0.9109 -0.1335 -1.1731 +35629TIP3 H216951 5.061 6.758 0.584 0.3025 1.2378 2.1758 +35630TIP3 OH216952 4.531 9.559 22.492 -0.3666 -0.1033 0.1616 +35630TIP3 H116953 4.461 9.615 22.526 -0.7462 0.0251 -0.8150 +35630TIP3 H216954 4.496 9.470 22.499 -1.0949 0.0382 -1.3571 +35631TIP3 OH216955 1.574 5.390 3.493 -0.1299 0.2518 0.1710 +35631TIP3 H116956 1.498 5.354 3.448 -0.3645 1.1743 -0.1813 +35631TIP3 H216957 1.649 5.360 3.440 -0.0745 -1.9889 1.3773 +35632TIP3 OH216958 1.474 0.833 2.318 0.6083 0.1962 0.0603 +35632TIP3 H116959 1.488 0.771 2.247 1.3060 0.6078 -0.1697 +35632TIP3 H216960 1.386 0.814 2.349 0.5803 -0.4909 -0.4165 +35633TIP3 OH216961 8.345 0.194 21.084 -0.0651 -0.5140 0.2485 +35633TIP3 H116962 8.352 0.162 20.994 0.1420 0.1341 0.0232 +35633TIP3 H216963 8.268 0.251 21.083 1.2126 1.3029 -0.1130 +35634TIP3 OH216964 8.932 0.426 2.681 -0.0262 -0.3841 0.4513 +35634TIP3 H116965 8.984 0.410 2.760 -1.0424 1.3057 1.5324 +35634TIP3 H216966 8.842 0.428 2.712 -0.2888 3.5528 -0.0184 +35635TIP3 OH216967 7.434 6.526 20.163 -0.2785 -0.4455 -0.3612 +35635TIP3 H116968 7.363 6.571 20.118 0.7040 0.4194 -1.0978 +35635TIP3 H216969 7.458 6.454 20.105 -0.1580 -0.3705 -0.4045 +35636TIP3 OH216970 2.422 5.323 0.212 0.5590 -0.7409 0.3652 +35636TIP3 H116971 2.375 5.276 0.281 -0.1733 1.3903 1.3974 +35636TIP3 H216972 2.494 5.366 0.258 0.5899 -0.0085 -0.3517 +35637TIP3 OH216973 7.775 6.309 3.606 -0.0944 -0.0913 0.1028 +35637TIP3 H116974 7.783 6.336 3.697 -0.6225 -2.2489 0.8631 +35637TIP3 H216975 7.865 6.294 3.577 0.0436 0.0509 0.4507 +35638TIP3 OH216976 8.576 4.072 4.049 -0.1097 -0.0310 -0.5026 +35638TIP3 H116977 8.659 4.048 4.090 -1.2546 -1.8553 0.9070 +35638TIP3 H216978 8.601 4.125 3.973 2.1720 2.3943 1.7535 +35639TIP3 OH216979 9.054 6.183 0.715 -0.0924 -0.0097 -0.0386 +35639TIP3 H116980 9.028 6.151 0.628 2.4685 -0.7560 -0.6236 +35639TIP3 H216981 9.028 6.275 0.716 0.1477 0.1138 -1.7720 +35640TIP3 OH216982 10.532 10.041 22.208 0.6121 0.1523 0.0456 +35640TIP3 H116983 10.569 9.969 22.258 -0.4529 0.5805 1.5152 +35640TIP3 H216984 10.496 10.000 22.129 1.4384 -0.6668 0.0755 +35641TIP3 OH216985 4.866 10.401 21.419 -0.0563 0.4109 0.1877 +35641TIP3 H116986 4.912 10.320 21.396 1.2707 1.1394 0.1999 +35641TIP3 H216987 4.890 10.418 21.510 -0.2780 0.8674 0.1647 +35642TIP3 OH216988 2.651 8.393 21.566 -0.3827 -0.0864 -0.5919 +35642TIP3 H116989 2.579 8.451 21.590 -0.3433 -0.5284 0.6428 +35642TIP3 H216990 2.729 8.435 21.603 -0.4539 -1.3105 1.0820 +35643TIP3 OH216991 0.257 3.172 2.324 -0.0329 -0.1974 -0.4118 +35643TIP3 H116992 0.290 3.148 2.238 0.7096 -1.0816 0.0965 +35643TIP3 H216993 0.224 3.090 2.361 -0.4368 0.1895 0.1030 +35644TIP3 OH216994 7.860 11.380 2.077 -0.2221 -0.1473 -0.1556 +35644TIP3 H116995 7.773 11.342 2.083 -0.6328 0.5217 -1.3811 +35644TIP3 H216996 7.876 11.419 2.163 -1.0275 -0.4810 0.1513 +35645TIP3 OH216997 0.362 3.536 21.090 -0.0557 0.3439 -0.3529 +35645TIP3 H116998 0.277 3.565 21.059 0.6356 1.1306 -1.5953 +35645TIP3 H216999 0.417 3.614 21.087 0.6260 -0.0698 0.7780 +35646TIP3 OH217000 5.224 5.319 2.187 -0.6938 -0.0086 -0.2149 +35646TIP3 H117001 5.162 5.265 2.236 -0.4910 -0.9314 -0.9620 +35646TIP3 H217002 5.179 5.340 2.106 0.4108 -1.7547 -1.3327 +35647TIP3 OH217003 3.243 10.083 19.488 -0.4775 0.6292 0.3990 +35647TIP3 H117004 3.188 10.065 19.565 0.2465 1.2853 1.0887 +35647TIP3 H217005 3.296 10.004 19.478 2.3236 1.9407 3.1011 +35648TIP3 OH217006 3.255 1.401 20.917 -0.3676 0.0210 0.0563 +35648TIP3 H117007 3.291 1.344 20.850 0.2104 -1.1119 1.2679 +35648TIP3 H217008 3.330 1.427 20.970 -0.9688 -0.2903 1.1022 +35649TIP3 OH217009 2.547 7.245 18.672 0.5526 -0.4559 -0.0321 +35649TIP3 H117010 2.497 7.237 18.754 0.3899 -0.6262 -0.1452 +35649TIP3 H217011 2.480 7.241 18.603 0.4899 1.3583 -0.1370 +35650TIP3 OH217012 3.478 2.957 19.000 0.1239 -0.3431 -0.2743 +35650TIP3 H117013 3.472 3.043 18.957 -0.1778 -0.0632 0.3048 +35650TIP3 H217014 3.571 2.938 19.005 0.2826 0.5653 0.7426 +35651TIP3 OH217015 1.207 1.992 1.480 0.2458 -0.0328 -0.4797 +35651TIP3 H117016 1.242 2.061 1.536 0.6876 -2.2019 2.0998 +35651TIP3 H217017 1.267 1.918 1.492 -2.2386 -2.1254 -0.1009 +35652TIP3 OH217018 7.568 5.521 22.227 0.5311 0.2979 0.4026 +35652TIP3 H117019 7.621 5.507 22.149 -0.7685 0.1241 -0.4831 +35652TIP3 H217020 7.494 5.574 22.197 1.2733 2.4285 2.0352 +35653TIP3 OH217021 0.065 1.604 21.334 -0.6591 -0.4658 -0.4781 +35653TIP3 H117022 0.068 1.528 21.392 -1.4636 -0.2623 -0.1469 +35653TIP3 H217023 0.070 1.679 21.392 0.7879 -0.2497 -0.8512 +35654TIP3 OH217024 0.134 8.712 1.737 -0.0003 0.1468 0.3946 +35654TIP3 H117025 0.210 8.661 1.707 -0.1566 -0.1662 0.5216 +35654TIP3 H217026 0.116 8.679 1.825 -0.2511 0.2556 0.3847 +35655TIP3 OH217027 3.614 10.830 19.990 0.0486 -0.2423 0.0881 +35655TIP3 H117028 3.627 10.755 19.932 1.6761 -0.3541 0.5409 +35655TIP3 H217029 3.544 10.880 19.949 0.0329 -1.1740 -1.0850 +35656TIP3 OH217030 4.009 9.127 22.269 0.2932 0.1361 -0.5977 +35656TIP3 H117031 4.077 9.061 22.284 -0.6655 -1.6725 -3.4454 +35656TIP3 H217032 3.934 9.097 22.321 -0.2703 -1.3438 -2.1813 +35657TIP3 OH217033 10.199 0.503 19.804 0.4587 -0.4380 -0.1083 +35657TIP3 H117034 10.249 0.562 19.747 1.5200 -1.5174 -0.3285 +35657TIP3 H217035 10.122 0.479 19.752 1.2079 -1.0840 -0.9370 +35658TIP3 OH217036 9.576 2.470 18.889 -0.2953 0.7744 0.4172 +35658TIP3 H117037 9.546 2.460 18.798 -2.2524 1.1527 0.9765 +35658TIP3 H217038 9.526 2.404 18.938 -0.6985 1.8376 1.4937 +35659TIP3 OH217039 1.642 2.485 19.351 -0.2289 0.0113 -0.1102 +35659TIP3 H117040 1.685 2.406 19.319 -1.4712 0.1747 -2.3996 +35659TIP3 H217041 1.693 2.557 19.312 1.3624 0.4768 2.5563 +35660TIP3 OH217042 4.817 3.848 21.605 0.0453 -0.2136 0.3473 +35660TIP3 H117043 4.850 3.772 21.557 0.6858 1.9091 -2.9302 +35660TIP3 H217044 4.726 3.857 21.576 0.6214 1.4516 -1.1607 +35661TIP3 OH217045 6.603 6.908 20.917 -0.0347 0.2205 -0.0007 +35661TIP3 H117046 6.580 6.998 20.892 0.8558 0.4889 0.1329 +35661TIP3 H217047 6.669 6.918 20.985 1.1850 -0.5301 -1.0381 +35662TIP3 OH217048 0.622 10.457 0.456 -0.0319 -0.6032 -0.1638 +35662TIP3 H117049 0.715 10.451 0.479 0.1756 1.5248 -0.2756 +35662TIP3 H217050 0.621 10.477 0.363 -0.4892 1.6257 0.2818 +35663TIP3 OH217051 11.408 4.619 0.997 -0.5131 0.7150 -0.1599 +35663TIP3 H117052 11.468 4.668 0.940 0.9291 -0.3674 0.3844 +35663TIP3 H217053 11.463 4.586 1.068 -1.7106 -0.5125 0.2450 +35664TIP3 OH217054 0.164 0.136 21.514 0.2927 -0.4519 -0.6200 +35664TIP3 H117055 0.186 0.227 21.494 -2.6913 0.5965 0.3224 +35664TIP3 H217056 0.116 0.106 21.437 -0.3690 -0.5817 -0.1593 +35665TIP3 OH217057 9.605 9.274 20.103 0.8139 -0.0157 -0.0358 +35665TIP3 H117058 9.598 9.183 20.132 0.5251 0.8899 3.0186 +35665TIP3 H217059 9.520 9.292 20.063 0.9893 -1.1339 -0.9953 +35666TIP3 OH217060 11.400 4.307 21.430 -0.5845 -0.1354 -0.0593 +35666TIP3 H117061 11.309 4.299 21.457 -0.4347 0.8552 0.8081 +35666TIP3 H217062 11.429 4.216 21.415 -1.6398 -0.4685 -0.1440 +35667TIP3 OH217063 4.824 1.883 3.322 0.1548 0.3710 -0.0953 +35667TIP3 H117064 4.794 1.930 3.244 -3.2344 -0.7273 0.3853 +35667TIP3 H217065 4.799 1.940 3.395 0.3918 -0.0290 0.3030 +35668TIP3 OH217066 11.152 5.468 21.391 0.2763 0.2260 0.1259 +35668TIP3 H117067 11.156 5.478 21.296 -2.6569 -0.4324 -0.1489 +35668TIP3 H217068 11.140 5.556 21.425 -1.3183 0.2264 -0.3689 +35669TIP3 OH217069 8.888 11.159 2.157 -0.3859 -0.2814 -0.1594 +35669TIP3 H117070 8.818 11.216 2.189 0.5846 0.5709 0.5128 +35669TIP3 H217071 8.898 11.182 2.065 2.2545 3.2423 0.7697 +35670TIP3 OH217072 2.630 4.640 21.327 -0.0843 0.2710 0.2577 +35670TIP3 H117073 2.624 4.583 21.250 -1.7627 0.7403 -0.0073 +35670TIP3 H217074 2.539 4.656 21.351 0.4069 0.7572 1.8995 +35671TIP3 OH217075 7.181 11.499 21.419 0.0124 -0.5441 -0.1631 +35671TIP3 H117076 7.092 11.507 21.453 0.5203 0.8594 0.9649 +35671TIP3 H217077 7.183 11.558 21.343 0.0144 -0.4528 -0.0917 +35672TIP3 OH217078 10.195 0.534 1.045 -0.4323 -0.0251 -0.1871 +35672TIP3 H117079 10.216 0.617 1.004 -0.0809 -0.2349 -0.4378 +35672TIP3 H217080 10.119 0.501 0.997 -2.8219 1.7529 2.0812 +35673TIP3 OH217081 10.425 5.268 3.199 -0.4567 0.0922 0.0492 +35673TIP3 H117082 10.431 5.177 3.231 -1.2329 0.3362 0.9399 +35673TIP3 H217083 10.502 5.278 3.143 -0.8325 -1.3977 -0.8031 +35674TIP3 OH217084 3.603 10.823 19.615 -0.4595 0.9375 0.4138 +35674TIP3 H117085 3.544 10.839 19.541 -0.2669 1.6791 0.4167 +35674TIP3 H217086 3.686 10.797 19.574 -1.0544 -1.2022 0.4224 +35675TIP3 OH217087 8.341 0.031 22.390 0.1279 0.3688 -0.1479 +35675TIP3 H117088 8.312 0.109 22.343 0.3219 0.7934 0.4316 +35675TIP3 H217089 8.277 -0.036 22.365 -1.6733 1.3811 1.4318 +35676TIP3 OH217090 2.734 3.791 19.925 -0.6014 -0.2681 -0.2616 +35676TIP3 H117091 2.645 3.782 19.890 -1.2892 -2.2410 1.7078 +35676TIP3 H217092 2.722 3.784 20.020 1.6226 -0.1953 0.0555 +35677TIP3 OH217093 6.887 0.372 22.418 -0.1900 -0.1736 -0.1564 +35677TIP3 H117094 6.910 0.320 22.340 1.8868 3.0744 -1.9078 +35677TIP3 H217095 6.812 0.425 22.389 -1.9273 -1.6047 1.4344 +35678TIP3 OH217096 11.484 7.608 19.793 -0.1604 0.0457 -0.9762 +35678TIP3 H117097 11.540 7.609 19.716 -1.0326 -0.2197 -1.6297 +35678TIP3 H217098 11.469 7.516 19.811 0.7554 0.0765 0.0697 +35679TIP3 OH217099 9.946 10.187 0.100 -0.8173 0.0835 0.3576 +35679TIP3 H117100 9.995 10.267 0.122 -0.7231 -0.0037 0.4640 +35679TIP3 H217101 9.946 10.185 0.004 0.0313 -0.3046 0.3512 +35680TIP3 OH217102 7.393 7.723 1.608 -0.5184 0.3192 0.3353 +35680TIP3 H117103 7.361 7.807 1.577 -1.5675 -0.3859 -0.5371 +35680TIP3 H217104 7.427 7.742 1.696 0.1182 1.8160 -0.1968 +35681TIP3 OH217105 7.578 5.226 1.696 -0.0432 -0.0523 -0.6006 +35681TIP3 H117106 7.641 5.296 1.717 -1.1421 0.4749 1.1063 +35681TIP3 H217107 7.499 5.273 1.670 0.0059 -0.7153 -2.0370 +35682TIP3 OH217108 10.100 1.190 22.180 -0.6144 0.2798 -0.4922 +35682TIP3 H117109 10.133 1.277 22.159 -0.5092 -0.2082 -2.5143 +35682TIP3 H217110 10.083 1.149 22.095 0.6174 -2.1794 0.3616 +35683TIP3 OH217111 0.196 7.445 21.414 -0.2060 0.4138 0.4620 +35683TIP3 H117112 0.158 7.443 21.502 -1.5690 -0.9883 -0.1149 +35683TIP3 H217113 0.228 7.356 21.400 1.8824 1.1332 0.2769 +35684TIP3 OH217114 0.794 2.306 20.246 -0.2993 0.3901 0.4202 +35684TIP3 H117115 0.790 2.316 20.341 -1.9151 0.4472 0.3672 +35684TIP3 H217116 0.884 2.278 20.229 -0.0982 -0.0225 1.9972 +35685TIP3 OH217117 3.404 11.428 2.797 -0.0019 -0.1064 0.4169 +35685TIP3 H117118 3.497 11.405 2.791 0.4035 1.6875 -2.6198 +35685TIP3 H217119 3.362 11.377 2.727 -1.0874 0.0352 0.9404 +35686TIP3 OH217120 7.630 4.290 3.933 0.2772 0.1270 0.1875 +35686TIP3 H117121 7.635 4.198 3.959 0.5067 -0.2686 -1.1817 +35686TIP3 H217122 7.593 4.288 3.845 -2.8157 1.5710 1.3052 +35687TIP3 OH217123 10.514 6.466 21.682 -0.4253 -0.2846 -0.5725 +35687TIP3 H117124 10.474 6.550 21.663 1.1651 0.3958 -1.1058 +35687TIP3 H217125 10.585 6.458 21.618 -0.3618 -1.9036 -0.3546 +35688TIP3 OH217126 8.303 9.278 20.630 0.2424 -0.2004 0.4068 +35688TIP3 H117127 8.291 9.314 20.717 0.8111 0.6275 0.1490 +35688TIP3 H217128 8.222 9.302 20.583 0.8914 1.3895 0.0321 +35689TIP3 OH217129 2.565 7.980 21.400 0.0408 0.3542 -0.1982 +35689TIP3 H117130 2.633 8.048 21.396 0.4763 -0.0711 -0.0746 +35689TIP3 H217131 2.503 8.012 21.466 0.6773 0.2415 0.4657 +35690TIP3 OH217132 3.871 7.351 19.889 0.8466 0.4772 0.0324 +35690TIP3 H117133 3.799 7.412 19.874 0.3210 -0.1269 0.0741 +35690TIP3 H217134 3.938 7.404 19.932 -0.0270 0.7667 1.0660 +35691TIP3 OH217135 1.229 3.600 2.446 0.2144 -0.3327 0.2142 +35691TIP3 H117136 1.218 3.558 2.360 0.7616 -1.6324 0.7508 +35691TIP3 H217137 1.194 3.536 2.508 0.6263 0.2179 1.0321 +35692TIP3 OH217138 4.275 0.506 19.373 0.2403 0.0614 -0.2363 +35692TIP3 H117139 4.316 0.513 19.286 2.0425 -1.0072 0.4765 +35692TIP3 H217140 4.247 0.415 19.379 1.1622 -0.1673 0.7308 +35693TIP3 OH217141 5.252 3.353 1.766 0.4606 -0.0587 0.7328 +35693TIP3 H117142 5.185 3.352 1.834 0.5754 -0.3996 0.8416 +35693TIP3 H217143 5.321 3.297 1.799 0.1985 -0.8390 0.0092 +35694TIP3 OH217144 3.796 0.438 22.171 0.6062 0.2348 0.1341 +35694TIP3 H117145 3.725 0.388 22.129 0.1325 1.0205 -0.0366 +35694TIP3 H217146 3.874 0.385 22.157 0.2449 -0.1017 -0.6980 +35695TIP3 OH217147 6.598 1.355 20.782 -0.0295 -0.2510 0.5287 +35695TIP3 H117148 6.675 1.301 20.762 -0.4476 -1.0622 1.0491 +35695TIP3 H217149 6.585 1.409 20.704 0.1766 -1.1818 -0.1658 +35696TIP3 OH217150 1.093 2.815 0.113 -0.5919 0.0082 -0.3457 +35696TIP3 H117151 1.103 2.741 0.054 -0.3778 1.0017 -1.5937 +35696TIP3 H217152 1.011 2.857 0.086 1.2286 2.5472 -2.4008 +35697TIP3 OH217153 11.222 2.487 20.528 0.0764 0.2998 -0.5572 +35697TIP3 H117154 11.208 2.562 20.470 0.9879 0.2116 -0.9070 +35697TIP3 H217155 11.248 2.527 20.611 1.5055 0.3646 -1.0151 +35698TIP3 OH217156 0.924 1.607 21.065 0.2030 -0.1306 -0.5920 +35698TIP3 H117157 0.884 1.548 21.001 -0.5530 -0.0673 -0.1938 +35698TIP3 H217158 0.908 1.695 21.029 -1.0235 -0.0427 0.0937 +35699TIP3 OH217159 4.437 1.153 0.878 -0.2054 0.2206 -0.4163 +35699TIP3 H117160 4.464 1.221 0.816 0.3583 -0.0137 -0.4376 +35699TIP3 H217161 4.403 1.083 0.823 -1.4145 0.7498 -0.3598 +35700TIP3 OH217162 3.587 10.176 0.436 -0.4129 0.8312 0.0454 +35700TIP3 H117163 3.674 10.190 0.474 0.1928 -0.0644 -0.9683 +35700TIP3 H217164 3.581 10.082 0.421 -0.2796 1.2039 -2.7893 +35701TIP3 OH217165 0.572 10.885 19.563 -0.1716 0.3200 0.2281 +35701TIP3 H117166 0.539 10.815 19.507 -0.2386 0.3768 0.1968 +35701TIP3 H217167 0.509 10.890 19.635 0.0660 0.0572 0.4589 +35702TIP3 OH217168 10.144 4.836 3.411 -0.5408 -0.3422 -0.0697 +35702TIP3 H117169 10.146 4.930 3.392 -0.1915 -0.5125 -0.9273 +35702TIP3 H217170 10.062 4.823 3.458 0.7608 0.8599 2.7240 +35703TIP3 OH217171 10.748 8.522 18.686 0.3212 0.4024 -0.0160 +35703TIP3 H117172 10.667 8.472 18.683 1.6239 -1.7930 -0.3417 +35703TIP3 H217173 10.816 8.461 18.658 2.5435 1.2653 2.9142 +35704TIP3 OH217174 10.566 5.654 19.293 0.6452 0.6267 0.6456 +35704TIP3 H117175 10.634 5.720 19.281 -0.1462 1.2506 -0.4611 +35704TIP3 H217176 10.542 5.662 19.386 0.5588 1.8890 0.5310 +35705TIP3 OH217177 6.261 3.493 21.151 0.5122 0.6606 -0.1754 +35705TIP3 H117178 6.197 3.422 21.144 -0.9914 1.8061 1.1012 +35705TIP3 H217179 6.214 3.570 21.118 1.7130 1.2852 -0.4663 +35706TIP3 OH217180 0.495 9.930 19.793 0.1665 -0.0996 0.1215 +35706TIP3 H117181 0.408 9.911 19.759 0.7100 -1.3166 -0.6322 +35706TIP3 H217182 0.520 10.011 19.749 -0.4018 0.0291 0.0142 +35707TIP3 OH217183 10.953 2.094 2.899 -0.4015 0.1503 0.4151 +35707TIP3 H117184 11.048 2.097 2.892 -0.3429 -0.7134 0.7894 +35707TIP3 H217185 10.923 2.172 2.852 0.4540 0.0704 -0.2754 +35708TIP3 OH217186 0.038 6.868 0.102 0.4100 -0.3457 0.2013 +35708TIP3 H117187 0.011 6.777 0.108 -1.5862 0.0156 -1.7794 +35708TIP3 H217188 0.131 6.865 0.079 -0.0838 -1.9793 -1.8647 +35709TIP3 OH217189 10.502 0.747 21.034 0.0870 -0.1908 -0.2834 +35709TIP3 H117190 10.512 0.831 21.078 2.4117 -0.5691 0.0420 +35709TIP3 H217191 10.460 0.768 20.951 0.5413 1.2906 -0.1643 +35710TIP3 OH217192 5.959 10.209 20.009 0.2849 -0.0007 -0.7712 +35710TIP3 H117193 5.910 10.224 20.090 2.4590 1.3316 0.3669 +35710TIP3 H217194 5.959 10.293 19.964 -1.2717 -0.8262 -2.4669 +35711TIP3 OH217195 4.305 10.450 0.637 0.5907 0.2244 0.1758 +35711TIP3 H117196 4.379 10.398 0.607 1.3881 1.8451 -0.7430 +35711TIP3 H217197 4.229 10.407 0.597 0.7153 -2.5591 2.5829 +35712TIP3 OH217198 11.312 7.175 22.071 0.0100 -0.6720 0.0726 +35712TIP3 H117199 11.334 7.217 22.154 2.4696 0.1553 -0.9223 +35712TIP3 H217200 11.306 7.247 22.008 2.3993 -1.5664 -1.2761 +35713TIP3 OH217201 10.625 7.595 0.385 -0.5247 -0.2047 -0.4892 +35713TIP3 H117202 10.696 7.658 0.395 -2.0034 1.4863 -0.1336 +35713TIP3 H217203 10.554 7.645 0.343 -2.0161 -1.3874 0.4944 +35714TIP3 OH217204 2.933 5.063 20.956 -0.2411 0.4968 0.2658 +35714TIP3 H117205 2.902 5.138 21.007 -1.1983 1.3163 -1.4010 +35714TIP3 H217206 2.985 5.102 20.885 0.8741 -0.5738 0.4719 +35715TIP3 OH217207 6.576 0.643 0.883 0.2240 0.0865 -0.0893 +35715TIP3 H117208 6.515 0.669 0.952 2.4503 0.5230 1.8825 +35715TIP3 H217209 6.550 0.553 0.861 -0.8276 0.0963 1.0028 +35716TIP3 OH217210 10.220 1.848 20.977 0.2073 0.8123 0.4778 +35716TIP3 H117211 10.252 1.909 20.911 0.6969 -0.3163 -0.3552 +35716TIP3 H217212 10.252 1.884 21.060 2.2569 0.6077 -0.1705 +35717TIP3 OH217213 1.747 4.830 21.809 -0.6592 0.3843 0.2411 +35717TIP3 H117214 1.721 4.921 21.795 0.2346 0.6284 0.0735 +35717TIP3 H217215 1.738 4.816 21.903 -1.8733 0.2936 0.1208 +35718TIP3 OH217216 7.947 0.406 18.962 -0.0442 0.3938 0.4671 +35718TIP3 H117217 7.913 0.327 18.919 -0.1825 0.5398 0.3114 +35718TIP3 H217218 7.950 0.472 18.893 1.0629 0.2348 0.3372 +35719TIP3 OH217219 8.507 11.384 20.141 -0.0813 0.8439 -0.5110 +35719TIP3 H117220 8.558 11.458 20.106 -1.7973 1.7486 -1.2391 +35719TIP3 H217221 8.459 11.421 20.215 -0.2385 0.1943 -0.2806 +35720TIP3 OH217222 1.064 6.737 19.585 -0.3464 0.2918 0.1805 +35720TIP3 H117223 1.116 6.802 19.538 0.5403 -2.0575 -2.3366 +35720TIP3 H217224 1.124 6.664 19.601 -1.4814 -0.2788 2.3057 +35721TIP3 OH217225 4.469 3.062 19.960 -0.2262 0.2831 -0.1571 +35721TIP3 H117226 4.393 3.006 19.947 -1.4128 1.7601 0.1670 +35721TIP3 H217227 4.467 3.085 20.053 1.8126 -1.2684 0.3536 +35722TIP3 OH217228 0.058 6.971 19.890 -0.0074 -0.3200 0.4507 +35722TIP3 H117229 -0.007 7.040 19.882 0.6819 0.2907 -0.0126 +35722TIP3 H217230 0.142 7.016 19.882 0.5228 -0.9223 2.1587 +35723TIP3 OH217231 2.044 5.047 0.101 -0.0957 -0.7724 -0.1744 +35723TIP3 H117232 1.949 5.050 0.085 -0.1081 0.7831 0.0735 +35723TIP3 H217233 2.083 5.055 0.014 -0.1825 -1.1208 -0.2483 +35724TIP3 OH217234 11.480 9.784 0.680 0.3266 0.0890 -0.5729 +35724TIP3 H117235 11.437 9.804 0.596 1.7625 -0.7073 -1.5281 +35724TIP3 H217236 11.549 9.849 0.687 -1.0671 1.4874 1.0611 +35725TIP3 OH217237 4.680 0.955 0.507 -0.4278 0.4560 0.0140 +35725TIP3 H117238 4.722 1.022 0.562 -1.3459 1.6655 -0.6948 +35725TIP3 H217239 4.629 1.006 0.443 -2.9036 -0.8958 0.7659 +35726TIP3 OH217240 10.701 1.327 20.579 0.0875 0.4113 0.1536 +35726TIP3 H117241 10.610 1.304 20.595 -0.5548 3.2282 1.0296 +35726TIP3 H217242 10.700 1.376 20.497 1.1522 -1.1008 -0.8184 +35727TIP3 OH217243 6.014 2.513 20.119 -0.2713 -0.1921 -0.2742 +35727TIP3 H117244 5.960 2.434 20.113 -0.3088 -0.0592 -2.5278 +35727TIP3 H217245 5.958 2.583 20.084 1.0107 0.0948 -1.8704 +35728TIP3 OH217246 0.106 8.050 20.461 -0.4683 -0.6636 0.3450 +35728TIP3 H117247 0.165 8.013 20.395 0.1355 0.9504 -0.0714 +35728TIP3 H217248 0.154 8.124 20.497 -2.0521 0.4093 0.3467 +35729TIP3 OH217249 2.344 0.212 18.764 0.4382 0.6166 0.2881 +35729TIP3 H117250 2.265 0.200 18.711 0.2140 -0.3876 0.8299 +35729TIP3 H217251 2.388 0.288 18.725 -0.0286 0.2704 -0.9487 +35730TIP3 OH217252 2.520 4.061 18.706 -0.5582 -0.5760 0.1361 +35730TIP3 H117253 2.513 4.155 18.688 1.0324 -0.6792 -1.2185 +35730TIP3 H217254 2.612 4.047 18.726 -0.6275 -1.9653 -0.4024 +35731TIP3 OH217255 0.707 1.230 21.511 -0.0353 0.2884 -0.2509 +35731TIP3 H117256 0.779 1.233 21.447 -0.8312 -0.6595 -1.2203 +35731TIP3 H217257 0.744 1.184 21.586 0.6809 0.7451 -0.3049 +35732TIP3 OH217258 4.177 5.262 20.065 -0.2604 -0.0317 -0.0644 +35732TIP3 H117259 4.214 5.308 19.989 -2.2593 1.8802 0.0266 +35732TIP3 H217260 4.111 5.322 20.099 -1.4843 -2.1114 1.4251 +35733TIP3 OH217261 4.824 -0.019 20.222 -0.2722 -0.1016 0.1263 +35733TIP3 H117262 4.875 0.036 20.163 2.4103 2.3916 4.2656 +35733TIP3 H217263 4.775 0.042 20.276 -1.2582 -2.0695 1.5770 +35734TIP3 OH217264 7.097 6.480 20.573 -0.0995 0.3081 0.0612 +35734TIP3 H117265 7.030 6.497 20.507 -0.8550 1.9666 1.1702 +35734TIP3 H217266 7.089 6.553 20.635 0.3569 -1.3051 2.1552 +35735TIP3 OH217267 2.306 7.765 22.015 0.3166 0.0649 -0.1456 +35735TIP3 H117268 2.305 7.770 22.110 -3.4481 -0.5292 -0.0160 +35735TIP3 H217269 2.249 7.837 21.987 0.2164 -0.6495 -1.8862 +35736TIP3 OH217270 3.403 2.307 20.658 -0.1386 -0.4400 0.6201 +35736TIP3 H117271 3.355 2.368 20.602 -1.5722 -0.5154 1.7259 +35736TIP3 H217272 3.404 2.348 20.744 1.0237 -0.8645 0.8273 +35737TIP3 OH217273 4.344 2.817 21.663 -0.3483 0.5315 0.4680 +35737TIP3 H117274 4.425 2.817 21.715 -0.1634 -2.0925 0.3180 +35737TIP3 H217275 4.373 2.821 21.572 -0.5582 2.2732 0.4415 +35738TIP3 OH217276 1.653 9.423 19.436 0.2240 0.0017 0.0222 +35738TIP3 H117277 1.576 9.391 19.389 -0.5749 0.5589 0.8959 +35738TIP3 H217278 1.669 9.357 19.503 0.4127 -0.0485 -0.0742 +35739TIP3 OH217279 8.918 5.163 1.506 0.3138 0.3354 0.6814 +35739TIP3 H117280 8.927 5.121 1.420 0.0912 -0.5535 1.0788 +35739TIP3 H217281 8.855 5.234 1.491 1.3485 1.0993 -0.1858 +35740TIP3 OH217282 11.412 5.701 1.721 0.0582 0.3129 -0.3204 +35740TIP3 H117283 11.442 5.716 1.811 0.1338 -2.2801 0.1689 +35740TIP3 H217284 11.493 5.697 1.669 0.2327 -0.9542 0.0133 +35741TIP3 OH217285 3.084 5.012 0.125 -0.4421 0.3067 -0.4512 +35741TIP3 H117286 3.057 5.011 0.217 -1.2929 -1.7205 -0.6773 +35741TIP3 H217287 3.033 5.083 0.086 2.3059 3.4915 1.1956 +35742TIP3 OH217288 3.160 0.496 0.403 0.1614 0.2371 0.3482 +35742TIP3 H117289 3.168 0.514 0.496 0.2908 -0.3112 0.4484 +35742TIP3 H217290 3.222 0.425 0.387 -0.4514 -0.2398 0.0112 +35743TIP3 OH217291 2.040 0.582 1.093 0.4119 0.1330 0.1097 +35743TIP3 H117292 2.032 0.670 1.129 2.7385 0.7924 -0.8533 +35743TIP3 H217293 2.046 0.525 1.170 -2.1953 0.5924 0.7727 +35744TIP3 OH217294 10.534 9.397 19.210 -0.6156 0.0089 0.0350 +35744TIP3 H117295 10.453 9.413 19.162 0.1889 -1.0062 -1.7867 +35744TIP3 H217296 10.603 9.415 19.146 0.5145 -1.4206 0.7932 +35745TIP3 OH217297 6.220 0.971 20.393 -0.2293 -0.0553 0.3420 +35745TIP3 H117298 6.211 0.875 20.392 -1.7574 0.0832 -0.8826 +35745TIP3 H217299 6.238 0.995 20.302 -1.9536 0.9882 0.2422 +35746TIP3 OH217300 10.626 9.818 20.363 -0.1901 -0.8129 -0.1004 +35746TIP3 H117301 10.549 9.764 20.378 -0.6342 0.0594 0.9082 +35746TIP3 H217302 10.596 9.908 20.377 1.2236 -0.5140 1.3552 +35747TIP3 OH217303 9.147 2.114 0.949 0.3282 0.4508 -0.0662 +35747TIP3 H117304 9.143 2.020 0.930 -0.9450 0.7576 -1.5665 +35747TIP3 H217305 9.097 2.125 1.030 -0.9250 0.0067 -0.7529 +35748TIP3 OH217306 8.147 7.289 21.336 0.0563 0.6035 -0.4945 +35748TIP3 H117307 8.193 7.216 21.378 0.3183 -0.0726 -1.8937 +35748TIP3 H217308 8.103 7.334 21.408 2.2785 0.8473 0.8206 +35749TIP3 OH217309 10.402 7.684 19.245 0.4451 -0.1568 -0.1596 +35749TIP3 H117310 10.498 7.686 19.250 0.4765 0.5662 -0.8362 +35749TIP3 H217311 10.384 7.667 19.152 -0.0770 -0.1336 -0.0617 +35750TIP3 OH217312 1.699 1.569 18.856 0.2987 -0.3046 0.2636 +35750TIP3 H117313 1.779 1.519 18.845 1.2808 1.4101 -0.8299 +35750TIP3 H217314 1.638 1.533 18.792 0.6460 -0.7691 0.1926 +35751TIP3 OH217315 2.652 1.361 19.468 -0.0802 0.7019 -0.0044 +35751TIP3 H117316 2.569 1.314 19.466 -0.3691 1.1527 0.8607 +35751TIP3 H217317 2.651 1.408 19.552 3.0868 -2.9006 2.3737 +35752TIP3 OH217318 10.368 5.767 20.538 -0.3618 -0.5388 -0.2341 +35752TIP3 H117319 10.391 5.858 20.519 -2.1658 0.3919 1.5871 +35752TIP3 H217320 10.273 5.763 20.525 -0.3148 -2.1494 -0.2340 +35753TIP3 OH217321 7.232 10.856 18.763 -0.0463 -0.2761 0.3671 +35753TIP3 H117322 7.281 10.908 18.826 -0.5656 0.4764 0.1581 +35753TIP3 H217323 7.148 10.902 18.753 -0.0823 -0.5354 -0.6525 +35754TIP3 OH217324 9.303 9.755 18.701 0.0627 0.0196 0.0649 +35754TIP3 H117325 9.262 9.672 18.675 1.8200 -1.0870 0.6673 +35754TIP3 H217326 9.367 9.773 18.632 -1.7860 2.1163 -1.2525 +35755TIP3 OH217327 4.189 1.406 2.539 0.0138 0.5377 -0.2604 +35755TIP3 H117328 4.213 1.323 2.497 -1.7261 0.7246 -1.7791 +35755TIP3 H217329 4.248 1.470 2.500 1.0840 0.1215 0.6084 +35756TIP3 OH217330 6.131 5.643 1.807 -0.2005 -0.0849 -0.0417 +35756TIP3 H117331 6.181 5.719 1.778 0.1950 -0.1269 0.5119 +35756TIP3 H217332 6.178 5.611 1.885 -1.4522 0.2666 0.8954 +35757TIP3 OH217333 1.203 9.466 21.041 -0.2798 0.4585 -0.5315 +35757TIP3 H117334 1.195 9.385 20.990 0.1144 -0.4313 0.7582 +35757TIP3 H217335 1.129 9.463 21.102 -1.0875 1.7946 -1.4069 +35758TIP3 OH217336 10.310 6.617 20.854 -0.1500 -0.1954 0.4236 +35758TIP3 H117337 10.354 6.701 20.844 -1.3752 0.5865 1.2761 +35758TIP3 H217338 10.374 6.552 20.826 0.4237 1.0905 -1.3879 +35759TIP3 OH217339 7.143 7.901 20.889 0.0140 0.1233 -0.4355 +35759TIP3 H117340 7.049 7.916 20.881 0.1042 0.4509 -0.9280 +35759TIP3 H217341 7.154 7.862 20.975 -0.9040 -2.6330 -1.4661 +35760TIP3 OH217342 11.284 10.866 3.144 -0.4113 -0.0200 -0.2751 +35760TIP3 H117343 11.365 10.883 3.096 -0.3804 0.7997 0.0614 +35760TIP3 H217344 11.214 10.886 3.081 -0.4074 -3.0697 -1.4116 +35761TIP3 OH217345 5.219 4.881 3.287 -0.0846 0.5496 0.1195 +35761TIP3 H117346 5.166 4.883 3.367 -0.3278 -0.2908 -0.0113 +35761TIP3 H217347 5.200 4.796 3.248 0.3599 0.7805 -0.6162 +35762TIP3 OH217348 5.782 3.820 0.838 -0.7897 -0.7192 0.5657 +35762TIP3 H117349 5.708 3.801 0.896 -1.0743 1.1208 0.8515 +35762TIP3 H217350 5.745 3.874 0.768 -0.0601 -1.3109 -0.3087 +35763TIP3 OH217351 7.131 2.012 21.391 -0.2434 -0.1681 -0.3058 +35763TIP3 H117352 7.067 1.982 21.325 1.2916 -0.3375 -1.7842 +35763TIP3 H217353 7.210 2.031 21.340 0.7824 0.3872 1.4325 +35764TIP3 OH217354 7.093 0.860 19.076 0.0962 0.8086 0.1089 +35764TIP3 H117355 7.173 0.831 19.120 -0.0269 0.7648 0.3056 +35764TIP3 H217356 7.122 0.931 19.018 0.1674 1.2790 0.7100 +35765TIP3 OH217357 5.502 4.146 21.454 0.0522 -0.0655 -0.0485 +35765TIP3 H117358 5.494 4.061 21.410 -3.4065 -0.4686 1.0614 +35765TIP3 H217359 5.489 4.126 21.547 -3.4540 1.7975 0.0334 +35766TIP3 OH217360 4.543 10.642 2.413 -0.5989 0.0054 0.4529 +35766TIP3 H117361 4.541 10.558 2.367 1.2936 -0.0684 0.4530 +35766TIP3 H217362 4.479 10.696 2.365 -0.7915 -0.9653 -0.4442 +35767TIP3 OH217363 2.554 7.881 0.653 0.1332 -0.2731 0.2614 +35767TIP3 H117364 2.540 7.975 0.658 -1.7977 -0.4068 -1.1452 +35767TIP3 H217365 2.584 7.856 0.740 0.8846 1.6458 0.5969 +35768TIP3 OH217366 3.405 3.801 20.702 0.2310 0.2050 -0.2135 +35768TIP3 H117367 3.414 3.778 20.794 1.7507 -3.2434 -1.0486 +35768TIP3 H217368 3.356 3.729 20.663 0.0594 1.3012 -2.2189 +35769TIP3 OH217369 11.494 0.621 20.527 -0.1987 0.1005 -0.3708 +35769TIP3 H117370 11.521 0.694 20.582 -1.4324 0.6157 -0.4188 +35769TIP3 H217371 11.400 0.634 20.514 0.2129 0.7523 -3.6383 +35770TIP3 OH217372 4.850 1.189 19.040 0.4521 0.1987 -0.9454 +35770TIP3 H117373 4.887 1.116 19.092 0.5528 1.1589 0.3836 +35770TIP3 H217374 4.758 1.191 19.065 0.0545 -0.4886 -2.2428 +35771TIP3 OH217375 1.799 5.111 2.003 0.7894 -0.2796 -0.3858 +35771TIP3 H117376 1.788 5.144 1.913 1.2132 -1.9546 -1.0896 +35771TIP3 H217377 1.870 5.047 1.996 1.1428 -0.0896 1.2499 +35772TIP3 OH217378 3.984 3.264 21.257 -0.2510 0.1528 0.5514 +35772TIP3 H117379 3.917 3.252 21.324 -1.1777 -1.0894 -0.5379 +35772TIP3 H217380 4.047 3.194 21.275 -1.3711 -1.2917 -0.8160 +35773TIP3 OH217381 1.917 8.523 1.876 0.3644 0.0522 0.0374 +35773TIP3 H117382 1.969 8.474 1.940 -0.2643 -0.2150 0.3485 +35773TIP3 H217383 1.964 8.513 1.794 0.3241 -0.9425 0.1282 +35774TIP3 OH217384 1.025 3.394 2.491 -0.2114 -0.1933 0.0032 +35774TIP3 H117385 1.035 3.340 2.412 -1.0514 0.3625 -0.5103 +35774TIP3 H217386 0.979 3.338 2.553 0.0394 -0.4811 -0.0708 +35775TIP3 OH217387 8.309 8.019 21.066 -0.1717 -0.1804 -0.0591 +35775TIP3 H117388 8.401 7.996 21.056 0.1166 0.1150 1.6527 +35775TIP3 H217389 8.295 8.090 21.004 0.8110 -0.0932 -0.1990 +35776TIP3 OH217390 0.329 3.666 20.113 0.3153 0.3680 -0.2544 +35776TIP3 H117391 0.242 3.707 20.110 0.4122 0.5529 -0.4922 +35776TIP3 H217392 0.347 3.639 20.023 -0.0701 -0.8838 0.0142 +35777TIP3 OH217393 5.635 0.961 21.582 0.8330 -0.1990 -0.0041 +35777TIP3 H117394 5.546 0.993 21.571 0.6459 -0.7950 -0.2188 +35777TIP3 H217395 5.684 1.000 21.510 0.5512 -0.5916 -0.4114 +35778TIP3 OH217396 0.972 0.771 20.162 0.1190 0.8267 -0.0587 +35778TIP3 H117397 0.926 0.713 20.102 0.1475 1.8346 -1.1049 +35778TIP3 H217398 0.953 0.736 20.249 -2.0508 0.7752 -0.4825 +35779TIP3 OH217399 5.412 1.229 20.240 -0.2157 -0.1459 0.4487 +35779TIP3 H117400 5.482 1.165 20.253 -0.5921 -0.5889 0.3280 +35779TIP3 H217401 5.390 1.222 20.147 -1.1918 -0.8262 0.7169 +35780TIP3 OH217402 9.705 3.770 2.580 -0.4182 -0.1234 -0.2796 +35780TIP3 H117403 9.674 3.744 2.494 -2.3142 1.5980 -0.2042 +35780TIP3 H217404 9.633 3.821 2.617 -0.0978 -1.6107 2.7466 +35781TIP3 OH217405 0.654 4.369 0.434 0.4057 -0.3024 -0.1199 +35781TIP3 H117406 0.598 4.367 0.512 2.0101 1.2601 1.1618 +35781TIP3 H217407 0.726 4.310 0.455 0.2409 -0.8278 -0.9685 +35782TIP3 OH217408 4.121 10.125 19.649 -0.0514 -0.0288 0.1250 +35782TIP3 H117409 4.038 10.090 19.616 -0.5307 0.8585 0.3405 +35782TIP3 H217410 4.115 10.116 19.744 -0.7323 1.7399 0.2849 +35783TIP3 OH217411 10.703 6.272 0.246 -0.2807 -0.0783 0.4349 +35783TIP3 H117412 10.677 6.181 0.252 -0.2188 -0.0283 2.0154 +35783TIP3 H217413 10.650 6.308 0.176 -0.3121 -1.3195 -0.1983 +35784TIP3 OH217414 0.582 1.529 21.299 -0.0069 0.2222 -0.0107 +35784TIP3 H117415 0.539 1.446 21.281 -1.7227 1.1186 -0.3622 +35784TIP3 H217416 0.568 1.581 21.219 1.8908 0.5386 -0.1886 +35785TIP3 OH217417 5.869 7.654 0.183 0.1066 -0.1175 0.4452 +35785TIP3 H117418 5.850 7.567 0.218 -0.0285 0.2583 1.3147 +35785TIP3 H217419 5.867 7.712 0.259 0.3609 0.6241 -0.1024 +35786TIP3 OH217420 4.264 11.303 3.298 -0.5877 -0.1140 0.9129 +35786TIP3 H117421 4.302 11.380 3.340 2.7599 -0.2863 -1.3928 +35786TIP3 H217422 4.270 11.321 3.204 -1.7792 -2.3078 0.3433 +35787TIP3 OH217423 3.050 3.788 19.129 -0.3455 1.2593 -0.3991 +35787TIP3 H117424 3.052 3.751 19.217 5.6277 1.5118 0.0301 +35787TIP3 H217425 3.009 3.874 19.140 1.3414 1.8269 2.5762 +35788TIP3 OH217426 3.944 1.851 1.419 0.0183 -0.2299 0.2164 +35788TIP3 H117427 4.022 1.903 1.397 -0.4241 1.1038 1.6542 +35788TIP3 H217428 3.977 1.761 1.423 0.8674 -0.0992 -2.0210 +35789TIP3 OH217429 2.626 9.272 1.283 -0.0458 -0.5256 -0.4044 +35789TIP3 H117430 2.659 9.229 1.361 1.4028 0.4195 -0.4497 +35789TIP3 H217431 2.623 9.203 1.216 -1.3658 -1.3522 0.4716 +35790TIP3 OH217432 9.418 6.787 20.819 -0.1398 -0.3376 0.0245 +35790TIP3 H117433 9.344 6.728 20.831 0.3564 -0.9798 0.0386 +35790TIP3 H217434 9.389 6.850 20.753 -0.5759 -0.7910 -0.2195 +35791TIP3 OH217435 9.557 10.356 2.353 -0.8739 0.2124 -0.5110 +35791TIP3 H117436 9.537 10.265 2.333 -0.7409 0.1034 -0.1606 +35791TIP3 H217437 9.653 10.358 2.363 -0.9106 0.3074 -0.1358 +35792TIP3 OH217438 4.834 7.577 22.093 0.2241 -0.3422 -0.2862 +35792TIP3 H117439 4.890 7.574 22.171 1.6206 -0.8357 -1.2658 +35792TIP3 H217440 4.774 7.503 22.105 0.7006 -0.6732 0.1216 +35793TIP3 OH217441 4.316 4.273 21.238 -0.6826 0.1577 -0.3293 +35793TIP3 H117442 4.234 4.300 21.280 0.1536 -0.9472 2.1791 +35793TIP3 H217443 4.375 4.347 21.254 -0.8109 0.4312 -1.0686 +35794TIP3 OH217444 6.033 9.195 21.829 0.1103 -0.0488 0.3311 +35794TIP3 H117445 5.951 9.146 21.841 -0.2923 -0.8925 -4.1702 +35794TIP3 H217446 6.016 9.252 21.754 3.1242 1.1869 0.4472 +35795TIP3 OH217447 7.266 2.870 2.948 -0.0933 -0.4733 -0.7094 +35795TIP3 H117448 7.227 2.788 2.920 0.5465 -2.0349 2.5729 +35795TIP3 H217449 7.324 2.895 2.875 0.5329 -3.5289 -1.3853 +35796TIP3 OH217450 3.007 4.990 19.229 0.4043 -0.4946 -0.3361 +35796TIP3 H117451 2.967 5.032 19.305 1.1866 0.3160 -0.3604 +35796TIP3 H217452 2.933 4.973 19.170 0.0060 0.3340 -0.0845 +35797TIP3 OH217453 4.541 3.934 19.691 0.0197 0.9810 -0.0347 +35797TIP3 H117454 4.487 4.007 19.659 -0.7833 -0.7360 -3.0429 +35797TIP3 H217455 4.624 3.943 19.643 -0.5258 -0.6447 -1.3837 +35798TIP3 OH217456 8.575 6.782 0.456 0.1993 -0.4696 -0.1941 +35798TIP3 H117457 8.632 6.854 0.482 -1.1587 0.2544 0.9162 +35798TIP3 H217458 8.611 6.751 0.373 0.7652 1.5394 -0.7464 +35799TIP3 OH217459 3.432 0.343 19.421 0.2063 -0.2869 -0.6226 +35799TIP3 H117460 3.432 0.394 19.501 -0.8389 -1.1657 -0.0400 +35799TIP3 H217461 3.525 0.337 19.396 0.4823 0.4960 0.1738 +35800TIP3 OH217462 4.703 0.201 2.571 0.0721 0.6940 -0.0905 +35800TIP3 H117463 4.650 0.174 2.646 0.0212 -0.0044 -0.3747 +35800TIP3 H217464 4.784 0.152 2.579 0.4610 1.3509 0.0391 +35801TIP3 OH217465 4.124 3.673 20.040 -0.3356 -0.1144 0.1970 +35801TIP3 H117466 4.167 3.641 19.960 -0.2272 0.1610 0.1436 +35801TIP3 H217467 4.195 3.676 20.104 -0.0028 1.4993 -0.2129 +35802TIP3 OH217468 0.309 1.848 20.175 0.3595 -0.1451 -0.0964 +35802TIP3 H117469 0.216 1.860 20.158 0.1470 -0.5086 0.7116 +35802TIP3 H217470 0.313 1.767 20.226 1.1601 -0.3504 -0.4651 +35803TIP3 OH217471 2.615 1.374 3.154 0.0295 0.3970 0.6158 +35803TIP3 H117472 2.674 1.437 3.194 -0.2073 0.0215 1.5880 +35803TIP3 H217473 2.672 1.305 3.121 0.2350 0.7600 0.1986 +35804TIP3 OH217474 10.745 1.474 20.032 0.3621 -0.0723 -0.4365 +35804TIP3 H117475 10.779 1.521 20.108 -3.2497 -0.5881 1.7558 +35804TIP3 H217476 10.668 1.524 20.006 -1.5331 -2.6873 -0.2759 +35805TIP3 OH217477 2.604 6.285 3.034 0.0962 0.0663 -0.1594 +35805TIP3 H117478 2.543 6.245 2.973 0.7902 0.9918 -1.5257 +35805TIP3 H217479 2.662 6.338 2.979 1.8185 -0.3712 1.1274 +35806TIP3 OH217480 2.483 7.385 19.678 0.0830 0.1768 0.0782 +35806TIP3 H117481 2.462 7.477 19.666 -0.4461 -0.0785 -1.2194 +35806TIP3 H217482 2.404 7.339 19.649 0.5829 -0.6920 0.0508 +35807TIP3 OH217483 10.974 9.916 2.660 -1.1097 0.3117 -0.3496 +35807TIP3 H117484 10.947 9.845 2.601 -0.1283 0.0292 -0.4860 +35807TIP3 H217485 11.067 9.899 2.676 -1.2744 0.5665 1.0344 +35808TIP3 OH217486 2.731 1.447 2.271 0.4069 -0.3624 0.0018 +35808TIP3 H117487 2.641 1.469 2.292 0.5440 0.9469 -0.6696 +35808TIP3 H217488 2.752 1.501 2.195 1.1847 -2.0030 -1.0087 +35809TIP3 OH217489 5.434 6.414 21.805 -0.5771 0.0356 -0.3966 +35809TIP3 H117490 5.498 6.469 21.760 2.8300 -1.6797 1.8998 +35809TIP3 H217491 5.448 6.432 21.898 -2.0761 -1.8812 0.2704 +35810TIP3 OH217492 3.193 8.229 0.548 -0.3574 0.3377 0.0093 +35810TIP3 H117493 3.238 8.186 0.621 -1.5888 -1.5240 -0.2647 +35810TIP3 H217494 3.262 8.280 0.504 0.8890 -0.3303 1.1068 +35811TIP3 OH217495 10.641 2.222 20.443 -0.2428 -0.6926 -0.0201 +35811TIP3 H117496 10.614 2.279 20.515 0.4506 1.6491 -1.5225 +35811TIP3 H217497 10.720 2.179 20.474 0.1431 0.4199 0.5762 +35812TIP3 OH217498 6.589 2.726 22.435 -0.2765 0.0717 -0.1358 +35812TIP3 H117499 6.607 2.637 22.465 1.3900 1.0222 1.9550 +35812TIP3 H217500 6.660 2.746 22.374 0.4582 0.5529 0.8342 +35813TIP3 OH217501 1.812 10.289 19.831 -0.0603 1.0362 0.3085 +35813TIP3 H117502 1.859 10.369 19.856 0.6093 1.0015 -0.7618 +35813TIP3 H217503 1.839 10.273 19.740 -1.1627 0.2922 0.0955 +35814TIP3 OH217504 5.603 2.538 20.153 0.0508 0.2385 -0.1676 +35814TIP3 H117505 5.673 2.563 20.213 -1.8458 1.3570 1.7231 +35814TIP3 H217506 5.558 2.620 20.133 0.2505 -0.1922 -2.7356 +35815TIP3 OH217507 3.844 8.426 19.923 -0.0861 0.3196 -0.0146 +35815TIP3 H117508 3.822 8.353 19.981 1.5057 0.1082 0.3638 +35815TIP3 H217509 3.858 8.500 19.981 1.3276 0.1545 -0.1239 +35816TIP3 OH217510 2.843 5.426 2.002 0.3441 -0.0017 0.2718 +35816TIP3 H117511 2.823 5.509 1.958 -0.6040 -0.2771 0.1585 +35816TIP3 H217512 2.760 5.379 2.003 0.7998 -0.8186 0.6304 +35817TIP3 OH217513 5.968 2.281 1.099 0.5403 0.1816 0.0755 +35817TIP3 H117514 5.930 2.233 1.172 1.1516 -0.5255 -0.0578 +35817TIP3 H217515 5.955 2.224 1.024 2.4222 -0.3942 0.1404 +35818TIP3 OH217516 5.966 10.425 20.351 -1.3177 -0.6240 0.8681 +35818TIP3 H117517 5.898 10.474 20.397 0.6810 0.9251 2.4151 +35818TIP3 H217518 6.034 10.491 20.334 0.1404 -2.2523 0.1293 +35819TIP3 OH217519 3.009 4.450 1.647 -0.1499 0.1287 -0.3194 +35819TIP3 H117520 2.915 4.438 1.635 0.0889 -1.2655 -0.9060 +35819TIP3 H217521 3.025 4.428 1.739 -0.1152 -1.7222 -0.7292 +35820TIP3 OH217522 3.019 0.782 21.467 0.2385 0.1174 0.1768 +35820TIP3 H117523 2.928 0.767 21.494 -0.3959 -0.7038 -2.1904 +35820TIP3 H217524 3.062 0.697 21.476 0.2727 0.0662 -0.4367 +35821TIP3 OH217525 0.945 6.348 0.440 -0.2931 -0.8669 -0.4970 +35821TIP3 H117526 1.032 6.346 0.479 -1.0325 -0.1427 1.3063 +35821TIP3 H217527 0.885 6.356 0.514 -1.8556 -0.4442 -1.7346 +35822TIP3 OH217528 3.211 2.285 19.719 0.0348 0.0106 -0.2631 +35822TIP3 H117529 3.258 2.266 19.800 1.1591 0.7524 -0.7214 +35822TIP3 H217530 3.277 2.278 19.650 -0.1872 2.2945 -0.7909 +35823TIP3 OH217531 11.492 7.540 22.161 -0.2824 -0.0604 -0.3178 +35823TIP3 H117532 11.438 7.551 22.239 -0.1007 -1.4633 0.0374 +35823TIP3 H217533 11.435 7.495 22.099 -0.0162 -0.1395 -0.5051 +35824TIP3 OH217534 9.853 8.500 1.019 -0.0104 -0.2975 0.4361 +35824TIP3 H117535 9.812 8.505 1.105 -0.2986 -1.4171 0.3793 +35824TIP3 H217536 9.839 8.410 0.991 1.1363 -0.2821 -0.2604 +35825TIP3 OH217537 2.975 3.772 20.510 0.1324 -0.0331 0.2945 +35825TIP3 H117538 3.026 3.786 20.431 -0.6387 2.8179 0.1912 +35825TIP3 H217539 3.018 3.698 20.554 2.1380 -0.0158 -1.4869 +35826TIP3 OH217540 0.921 9.310 19.869 -0.0245 0.0080 0.1126 +35826TIP3 H117541 0.988 9.344 19.929 -0.7530 -0.0597 0.9928 +35826TIP3 H217542 0.845 9.293 19.926 -0.5989 -0.4422 -0.7726 +35827TIP3 OH217543 4.665 5.241 20.386 -0.0248 0.2934 -0.7675 +35827TIP3 H117544 4.662 5.163 20.441 0.7044 0.3675 -0.6264 +35827TIP3 H217545 4.588 5.232 20.329 -0.5179 -0.0157 -0.0648 +35828TIP3 OH217546 8.620 11.100 19.197 0.3749 0.2901 -0.0288 +35828TIP3 H117547 8.641 11.078 19.288 -2.7624 1.1188 1.0129 +35828TIP3 H217548 8.577 11.021 19.163 -0.8812 0.8806 0.1301 +35829TIP3 OH217549 5.762 1.346 1.604 0.4814 0.0908 0.3317 +35829TIP3 H117550 5.759 1.390 1.689 -0.8831 -1.4757 1.1363 +35829TIP3 H217551 5.785 1.255 1.624 -1.6071 -0.7349 -0.7526 +35830TIP3 OH217552 2.848 4.616 18.756 0.2061 -0.3372 0.7909 +35830TIP3 H117553 2.867 4.691 18.701 1.8243 -0.5924 0.9484 +35830TIP3 H217554 2.779 4.568 18.710 0.5761 0.1748 -0.3191 +35831TIP3 OH217555 3.371 10.770 1.335 0.0811 -0.3330 -0.0959 +35831TIP3 H117556 3.338 10.838 1.394 2.0203 1.6276 -1.1087 +35831TIP3 H217557 3.368 10.810 1.248 2.9732 -0.7515 -0.5060 +35832TIP3 OH217558 2.380 3.948 21.930 0.1529 -0.0224 -0.5447 +35832TIP3 H117559 2.438 3.945 22.006 -0.4259 -0.2364 -0.1007 +35832TIP3 H217560 2.347 3.858 21.921 0.4982 -0.0865 -1.2780 +35833TIP3 OH217561 8.029 5.408 3.826 -0.1823 -0.1455 0.1604 +35833TIP3 H117562 7.967 5.336 3.814 -0.2799 0.0864 -0.8866 +35833TIP3 H217563 7.976 5.479 3.863 -0.3842 -0.1901 -0.0367 +35834TIP3 OH217564 0.194 10.297 3.817 -0.2324 -0.3744 -0.0381 +35834TIP3 H117565 0.192 10.319 3.724 0.1446 0.4910 0.1459 +35834TIP3 H217566 0.118 10.342 3.854 0.0064 -0.1474 0.1828 +35835TIP3 OH217567 10.098 2.788 18.786 0.1114 0.1115 0.0532 +35835TIP3 H117568 10.153 2.857 18.825 2.1483 -2.2069 1.6190 +35835TIP3 H217569 10.109 2.799 18.692 2.3932 0.5003 0.2938 +35836TIP3 OH217570 0.236 1.945 22.280 0.2941 -0.3730 0.0782 +35836TIP3 H117571 0.199 1.859 22.260 -0.2493 0.0021 -0.5748 +35836TIP3 H217572 0.265 1.979 22.195 -0.3294 0.4710 0.1905 +35837TIP3 OH217573 5.994 3.335 19.426 0.2187 -0.3312 -0.2252 +35837TIP3 H117574 6.060 3.300 19.486 -0.0818 0.1674 0.4118 +35837TIP3 H217575 6.042 3.395 19.369 0.4806 -0.6985 -0.3955 +35838TIP3 OH217576 6.732 3.749 20.248 0.7056 -0.0547 -0.2079 +35838TIP3 H117577 6.661 3.687 20.263 0.5783 0.0318 -0.4590 +35838TIP3 H217578 6.804 3.716 20.301 0.4585 -0.1075 0.1003 +35839TIP3 OH217579 10.017 5.949 19.815 0.2982 0.3436 -0.5826 +35839TIP3 H117580 10.065 5.876 19.777 -0.6899 -0.3719 -0.5140 +35839TIP3 H217581 10.060 5.966 19.899 0.6609 -0.0314 -0.6917 +35840TIP3 OH217582 3.973 2.401 2.916 -0.1486 -0.2089 -0.1632 +35840TIP3 H117583 3.931 2.320 2.888 -0.6126 -0.3939 0.9994 +35840TIP3 H217584 4.051 2.409 2.860 -0.9076 -0.6514 -1.3112 +35841TIP3 OH217585 1.192 2.493 17.963 0.0989 -0.3925 -0.3608 +35841TIP3 H117586 1.264 2.548 17.995 1.1528 -1.2204 -1.2115 +35841TIP3 H217587 1.156 2.541 17.888 0.6333 -0.5561 -0.7349 +35842TIP3 OH217588 5.557 1.105 2.710 -0.0811 0.0402 -0.7018 +35842TIP3 H117589 5.473 1.146 2.688 0.0503 0.0285 -1.2459 +35842TIP3 H217590 5.548 1.015 2.679 -1.6337 -1.4715 3.4479 +35843TIP3 OH217591 1.300 5.951 21.463 -0.4550 -0.7197 -0.8475 +35843TIP3 H117592 1.339 5.908 21.539 -0.1021 -0.1334 -0.6963 +35843TIP3 H217593 1.296 5.882 21.396 -0.1259 -1.0526 -0.5285 +35844TIP3 OH217594 8.993 5.741 20.376 0.3630 0.1683 0.2387 +35844TIP3 H117595 9.007 5.836 20.368 -1.1589 0.6901 2.7854 +35844TIP3 H217596 9.080 5.703 20.364 1.2525 1.9992 0.5131 +35845TIP3 OH217597 2.220 10.553 1.936 0.1383 0.3729 -0.0180 +35845TIP3 H117598 2.135 10.584 1.969 -0.1540 -0.1119 -0.2937 +35845TIP3 H217599 2.244 10.616 1.869 -0.4521 0.0188 -0.5771 +35846TIP3 OH217600 4.990 10.028 0.274 0.6303 -0.6368 -0.2041 +35846TIP3 H117601 4.995 10.015 0.369 0.2703 -2.0041 -0.3443 +35846TIP3 H217602 5.011 9.942 0.238 -0.5513 -0.4746 -1.3314 +35847TIP3 OH217603 1.699 10.721 0.517 0.2773 -0.2776 0.2133 +35847TIP3 H117604 1.647 10.802 0.518 -1.2019 -1.1417 -1.4481 +35847TIP3 H217605 1.779 10.745 0.470 0.3282 0.4809 0.6740 +35848TIP3 OH217606 7.035 7.688 2.791 0.0814 0.3312 0.3273 +35848TIP3 H117607 6.953 7.738 2.797 -1.2463 -1.4012 -1.7559 +35848TIP3 H217608 7.076 7.719 2.710 0.6484 0.0124 0.4885 +35849TIP3 OH217609 8.863 3.666 20.991 -0.1135 -0.8546 0.4974 +35849TIP3 H117610 8.793 3.704 21.045 -1.9134 -2.0416 -0.8919 +35849TIP3 H217611 8.900 3.597 21.047 1.3540 1.0102 1.9835 +35850TIP3 OH217612 9.119 8.518 18.793 0.3283 -0.3378 -0.2847 +35850TIP3 H117613 9.161 8.449 18.845 0.7542 -0.4227 -0.7313 +35850TIP3 H217614 9.026 8.498 18.796 0.4038 -0.6501 -0.0032 +35851TIP3 OH217615 11.057 1.017 22.147 0.7774 0.4906 -0.0095 +35851TIP3 H117616 11.082 0.984 22.060 2.8657 1.7264 0.0638 +35851TIP3 H217617 10.963 1.001 22.152 1.0787 -2.3297 -1.2934 +35852TIP3 OH217618 5.924 3.635 18.846 0.0008 -0.0951 -0.5038 +35852TIP3 H117619 6.018 3.651 18.852 0.2353 -0.9370 -1.6953 +35852TIP3 H217620 5.917 3.546 18.811 -1.2223 0.4407 -1.6900 +35853TIP3 OH217621 8.193 8.276 2.116 -0.6784 0.1469 0.0950 +35853TIP3 H117622 8.169 8.240 2.030 -1.4711 0.7898 0.0391 +35853TIP3 H217623 8.255 8.212 2.151 -0.7399 -0.3943 -0.7313 +35854TIP3 OH217624 2.598 1.586 0.117 -0.2988 0.0754 -0.2685 +35854TIP3 H117625 2.639 1.672 0.129 1.0255 -0.0775 -2.8589 +35854TIP3 H217626 2.672 1.528 0.097 -1.3032 -1.4303 0.2252 +35855TIP3 OH217627 11.029 3.600 20.288 -0.4153 0.3705 -0.1098 +35855TIP3 H117628 10.955 3.650 20.324 -0.2087 2.3799 -2.2061 +35855TIP3 H217629 11.104 3.627 20.342 -0.6731 0.7611 0.0616 +35856TIP3 OH217630 0.831 9.245 18.909 -0.4570 -0.4041 -1.0695 +35856TIP3 H117631 0.849 9.337 18.890 -1.6604 -0.2937 -1.7654 +35856TIP3 H217632 0.848 9.236 19.003 2.0533 -0.0804 -1.4094 +35857TIP3 OH217633 3.028 0.724 20.262 -0.0933 -0.3241 -0.0908 +35857TIP3 H117634 3.059 0.803 20.305 -0.3686 0.1973 -0.8220 +35857TIP3 H217635 3.023 0.659 20.332 -3.4648 1.2670 1.3927 +35858TIP3 OH217636 10.867 7.077 1.778 -0.0522 0.1038 -0.4716 +35858TIP3 H117637 10.834 7.147 1.835 0.1965 -0.8898 0.9388 +35858TIP3 H217638 10.787 7.031 1.749 -0.2831 1.4270 -2.0902 +35859TIP3 OH217639 3.670 2.527 0.404 -0.1155 -0.0064 -0.2620 +35859TIP3 H117640 3.609 2.591 0.441 0.1279 0.2547 -0.3092 +35859TIP3 H217641 3.673 2.549 0.311 -1.4874 -1.2746 -0.6521 +35860TIP3 OH217642 9.246 3.714 22.066 0.1004 -0.0668 -0.0459 +35860TIP3 H117643 9.276 3.680 21.981 1.6569 0.5740 0.2019 +35860TIP3 H217644 9.327 3.739 22.111 -0.7513 0.3030 1.3331 +35861TIP3 OH217645 2.525 2.939 21.131 -0.0264 -0.1908 -0.2538 +35861TIP3 H117646 2.462 2.875 21.102 -0.3095 -0.4103 0.7967 +35861TIP3 H217647 2.480 3.023 21.122 -0.1332 -0.2610 -0.3778 +35862TIP3 OH217648 2.000 8.881 19.239 -0.4038 -0.0994 0.0559 +35862TIP3 H117649 1.906 8.900 19.232 -0.6461 -0.5685 1.6449 +35862TIP3 H217650 2.027 8.923 19.321 0.9342 0.5971 -0.7195 +35863TIP3 OH217651 11.441 9.220 20.693 -0.6311 0.3513 0.2986 +35863TIP3 H117652 11.461 9.313 20.702 2.2667 -0.2416 0.8191 +35863TIP3 H217653 11.471 9.198 20.605 -2.2556 0.0577 -0.2191 +35864TIP3 OH217654 10.417 1.622 1.262 -0.0477 -0.2890 0.2468 +35864TIP3 H117655 10.471 1.659 1.193 -0.7701 0.2959 -0.0124 +35864TIP3 H217656 10.465 1.642 1.343 0.9177 -1.1835 -0.0725 +35865TIP3 OH217657 8.675 2.944 19.988 0.0364 -0.1951 -0.3626 +35865TIP3 H117658 8.733 2.870 20.007 -0.0175 -0.5552 -1.5230 +35865TIP3 H217659 8.733 3.012 19.954 0.0822 0.3110 0.6868 +35866TIP3 OH217660 2.070 3.262 20.921 -0.2246 -0.0493 0.1238 +35866TIP3 H117661 2.044 3.173 20.944 -2.5570 0.5339 0.0341 +35866TIP3 H217662 2.107 3.298 21.002 -1.0279 -0.5250 0.7201 +35867TIP3 OH217663 10.900 1.120 0.198 -0.2172 0.2160 -0.4286 +35867TIP3 H117664 10.933 1.070 0.124 -0.6359 0.0317 -0.4985 +35867TIP3 H217665 10.965 1.189 0.212 0.9618 -1.0185 0.4002 +35868TIP3 OH217666 7.430 6.456 21.346 0.4089 0.2660 0.3389 +35868TIP3 H117667 7.382 6.519 21.400 1.0806 0.6863 0.4547 +35868TIP3 H217668 7.467 6.508 21.275 -0.0592 -0.2083 -0.2608 +35869TIP3 OH217669 3.649 11.207 1.963 0.0077 -0.3457 -0.1426 +35869TIP3 H117670 3.592 11.210 1.886 0.6277 -1.1736 -0.6423 +35869TIP3 H217671 3.702 11.128 1.951 1.3756 0.4827 0.2371 +35870TIP3 OH217672 7.746 3.932 21.713 0.0103 -0.6650 0.1452 +35870TIP3 H117673 7.739 3.965 21.623 -2.4355 -1.4076 -0.0265 +35870TIP3 H217674 7.785 3.845 21.703 0.0440 -0.6131 -0.1847 +35871TIP3 OH217675 3.889 4.334 0.606 -0.5061 -0.3437 0.1773 +35871TIP3 H117676 3.811 4.310 0.556 0.0572 0.6921 -1.2680 +35871TIP3 H217677 3.898 4.428 0.592 1.4537 -0.5783 -0.3731 +35872TIP3 OH217678 7.520 2.207 2.026 0.0265 0.4468 0.0790 +35872TIP3 H117679 7.449 2.272 2.031 -0.3380 -0.0464 2.4760 +35872TIP3 H217680 7.565 2.213 2.111 1.0725 -1.2232 -0.2998 +35873TIP3 OH217681 5.089 5.148 22.126 -0.0661 0.1554 0.0257 +35873TIP3 H117682 5.121 5.136 22.037 0.4766 0.1407 0.2212 +35873TIP3 H217683 5.104 5.241 22.145 -1.3756 0.4737 -0.3555 +35874TIP3 OH217684 5.341 4.644 20.481 -0.6259 0.3285 -0.1944 +35874TIP3 H117685 5.310 4.553 20.476 -2.5731 1.0035 -1.9943 +35874TIP3 H217686 5.436 4.637 20.471 -0.7844 -1.4899 -0.9220 +35875TIP3 OH217687 8.085 7.838 20.301 0.0228 -0.2096 0.0168 +35875TIP3 H117688 8.032 7.772 20.255 1.9560 -1.6982 -0.2006 +35875TIP3 H217689 8.042 7.849 20.385 -0.9700 -0.9183 -0.3755 +35876TIP3 OH217690 1.790 9.610 0.138 -0.2236 -0.2936 0.1541 +35876TIP3 H117691 1.715 9.551 0.151 1.4367 -2.3635 0.9362 +35876TIP3 H217692 1.821 9.629 0.226 0.9802 -0.5969 -0.1901 +35877TIP3 OH217693 11.576 4.446 20.602 0.6670 0.0539 -0.5035 +35877TIP3 H117694 11.533 4.405 20.677 3.2441 -1.1976 0.4278 +35877TIP3 H217695 11.578 4.539 20.623 1.1270 -0.2516 0.9249 +35878TIP3 OH217696 2.495 0.018 21.946 -0.2860 -0.2197 0.2535 +35878TIP3 H117697 2.532 0.094 21.900 2.1264 -1.7690 -0.6207 +35878TIP3 H217698 2.448 -0.030 21.878 -0.4931 -0.2652 0.4309 +35879TIP3 OH217699 3.583 7.008 0.498 0.0332 -0.3759 -0.4285 +35879TIP3 H117700 3.634 6.984 0.421 -1.7278 -1.7032 -1.2708 +35879TIP3 H217701 3.512 7.062 0.464 -1.4641 -1.9651 0.0116 +35880TIP3 OH217702 5.075 7.196 21.335 -0.0077 -0.0461 0.4282 +35880TIP3 H117703 5.000 7.248 21.307 -1.2175 -1.9874 -0.1085 +35880TIP3 H217704 5.146 7.224 21.277 -0.9487 0.1224 -0.6898 +35881TIP3 OH217705 3.625 2.530 21.986 -0.6098 0.3419 0.0514 +35881TIP3 H117706 3.675 2.513 22.066 -1.2542 -0.1217 0.3577 +35881TIP3 H217707 3.534 2.514 22.010 -0.9865 1.7110 -0.3589 +35882TIP3 OH217708 11.308 3.695 0.777 -0.3331 -0.4836 0.3063 +35882TIP3 H117709 11.271 3.779 0.752 -1.5107 -0.6626 1.3202 +35882TIP3 H217710 11.387 3.716 0.826 0.4521 -0.0610 -1.0734 +35883TIP3 OH217711 3.070 4.189 22.458 0.3563 -0.0801 -0.3473 +35883TIP3 H117712 3.030 4.270 22.490 1.0241 -0.0788 0.5388 +35883TIP3 H217713 3.078 4.133 22.535 -0.5569 -1.2103 -1.0386 +35884TIP3 OH217714 1.903 5.933 19.577 0.0883 0.2269 -0.1636 +35884TIP3 H117715 1.857 5.992 19.519 -0.3168 0.5571 0.4810 +35884TIP3 H217716 1.989 5.973 19.590 1.3217 -1.3020 -2.8295 +35885TIP3 OH217717 10.606 10.190 20.725 -0.2369 0.0340 -0.3011 +35885TIP3 H117718 10.681 10.188 20.666 -0.8754 1.2850 -1.1950 +35885TIP3 H217719 10.559 10.270 20.702 -3.1558 -1.8502 -1.4036 +35886TIP3 OH217720 7.487 3.399 2.969 -0.3318 -0.4826 -0.3828 +35886TIP3 H117721 7.454 3.419 2.882 -1.4714 -1.7424 -0.2670 +35886TIP3 H217722 7.509 3.305 2.966 -0.8422 -0.6624 0.8085 +35887TIP3 OH217723 7.667 6.079 21.985 -0.6234 -0.0235 -0.3906 +35887TIP3 H117724 7.740 6.129 22.020 0.0188 -1.0722 -0.1592 +35887TIP3 H217725 7.625 6.040 22.062 0.5919 -2.0608 -0.6700 +35888TIP3 OH217726 5.892 6.170 3.029 -0.1412 0.1951 0.0213 +35888TIP3 H117727 5.874 6.111 3.102 -2.8102 0.2311 -0.5067 +35888TIP3 H217728 5.868 6.121 2.951 0.6257 0.9029 -0.6835 +35889TIP3 OH217729 6.244 7.940 22.288 0.0622 -0.1315 0.0728 +35889TIP3 H117730 6.195 8.001 22.344 0.6532 0.1820 0.2469 +35889TIP3 H217731 6.201 7.856 22.303 -0.3780 0.1211 0.2857 +35890TIP3 OH217732 7.301 7.691 0.425 0.7053 0.2196 0.1886 +35890TIP3 H117733 7.373 7.631 0.445 -0.8082 -0.5731 4.3956 +35890TIP3 H217734 7.327 7.774 0.464 -0.9978 -0.4480 3.0771 +35891TIP3 OH217735 11.235 6.247 18.760 -0.2059 0.1475 0.0091 +35891TIP3 H117736 11.211 6.332 18.795 -1.0425 0.0999 -0.4324 +35891TIP3 H217737 11.319 6.226 18.802 -0.8002 0.4338 1.3750 +35892TIP3 OH217738 0.833 1.112 1.420 0.2882 0.0435 0.3443 +35892TIP3 H117739 0.796 1.047 1.360 2.5363 -1.1452 0.1311 +35892TIP3 H217740 0.767 1.122 1.488 -0.8087 -1.2442 -0.4747 +35893TIP3 OH217741 2.967 7.906 2.411 0.0611 0.8855 0.3918 +35893TIP3 H117742 2.920 7.978 2.370 1.2466 0.6480 -1.4903 +35893TIP3 H217743 3.031 7.948 2.468 1.4521 1.4155 -1.4802 +35894TIP3 OH217744 11.287 6.828 22.210 0.6168 0.5997 0.0269 +35894TIP3 H117745 11.245 6.850 22.127 -1.3342 2.1638 1.3215 +35894TIP3 H217746 11.282 6.733 22.216 -0.6426 0.5837 -0.9600 +35895TIP3 OH217747 0.662 6.220 20.568 -0.0304 0.1708 -0.1542 +35895TIP3 H117748 0.578 6.265 20.569 0.4652 1.1081 0.3653 +35895TIP3 H217749 0.657 6.155 20.638 -0.2658 0.3077 -0.0472 +35896TIP3 OH217750 9.802 3.966 20.367 0.1458 0.3813 -0.4170 +35896TIP3 H117751 9.753 3.953 20.286 -0.5022 -1.5606 0.2410 +35896TIP3 H217752 9.736 3.961 20.436 1.0733 -1.2175 0.4134 +35897TIP3 OH217753 4.228 1.945 20.284 -0.2243 -0.4747 0.3825 +35897TIP3 H117754 4.260 1.955 20.195 0.0584 0.2702 0.5609 +35897TIP3 H217755 4.138 1.977 20.280 -0.5319 -1.3448 0.1638 +35898TIP3 OH217756 4.729 7.211 19.829 0.8483 -0.4678 -0.2567 +35898TIP3 H117757 4.819 7.221 19.858 0.7594 2.4135 -0.7044 +35898TIP3 H217758 4.726 7.124 19.789 3.4812 -0.5161 -0.5099 +35899TIP3 OH217759 2.300 6.858 2.393 -0.5364 -0.1047 -0.3064 +35899TIP3 H117760 2.286 6.885 2.484 2.0560 2.3371 -0.4748 +35899TIP3 H217761 2.357 6.781 2.400 0.0098 0.3273 0.1807 +35900TIP3 OH217762 4.867 6.079 20.349 0.2623 -0.0708 0.6000 +35900TIP3 H117763 4.944 6.046 20.302 -0.6392 -1.8813 0.2834 +35900TIP3 H217764 4.793 6.054 20.294 -0.5901 1.4084 1.0251 +35901TIP3 OH217765 4.085 8.780 2.888 -0.4903 -0.4717 0.1842 +35901TIP3 H117766 3.989 8.787 2.891 -0.3887 1.0845 1.8486 +35901TIP3 H217767 4.106 8.713 2.953 -0.5029 -2.6455 -1.9285 +35902TIP3 OH217768 2.467 8.570 0.895 -0.3351 0.2575 -0.1400 +35902TIP3 H117769 2.463 8.536 0.805 0.8024 -0.9367 0.2269 +35902TIP3 H217770 2.412 8.648 0.893 -0.8299 -0.0840 -1.7230 +35903TIP3 OH217771 5.026 5.527 19.953 0.1168 0.3557 0.0285 +35903TIP3 H117772 4.992 5.516 19.864 -2.2563 1.5908 0.6938 +35903TIP3 H217773 5.036 5.437 19.986 0.1441 -0.0922 -1.1566 +35904TIP3 OH217774 0.317 3.902 2.504 0.0178 0.0172 -0.9406 +35904TIP3 H117775 0.400 3.946 2.521 -0.3558 0.6805 -0.8076 +35904TIP3 H217776 0.252 3.954 2.551 -0.3741 -0.9524 -0.3867 +35905TIP3 OH217777 6.823 9.206 0.641 0.6162 -0.6541 -0.3746 +35905TIP3 H117778 6.737 9.181 0.608 -0.0868 -0.0511 0.9293 +35905TIP3 H217779 6.875 9.126 0.637 -0.1802 -1.1643 -0.6206 +35906TIP3 OH217780 3.903 0.177 22.450 0.1889 0.5572 0.7821 +35906TIP3 H117781 3.865 0.091 22.466 1.1846 -0.3132 -1.1696 +35906TIP3 H217782 3.838 0.239 22.483 -2.2023 -0.8647 -1.0030 +35907TIP3 OH217783 9.719 6.013 21.143 0.0522 -0.1726 -0.0864 +35907TIP3 H117784 9.772 5.941 21.176 0.9370 -0.3713 -1.8616 +35907TIP3 H217785 9.636 6.006 21.192 0.8976 -1.0629 1.2789 +35908TIP3 OH217786 6.870 9.572 20.023 -0.2557 -0.4564 0.3173 +35908TIP3 H117787 6.898 9.624 20.098 1.8351 -0.3980 -0.4368 +35908TIP3 H217788 6.778 9.597 20.009 0.1244 1.5849 1.1606 +35909TIP3 OH217789 11.437 4.270 18.485 0.3276 -0.1322 -0.2248 +35909TIP3 H117790 11.442 4.212 18.408 0.0934 -0.4646 0.0081 +35909TIP3 H217791 11.528 4.291 18.504 0.5380 -1.7700 0.6920 +35910TIP3 OH217792 6.810 10.999 21.635 -0.2753 1.0047 0.3174 +35910TIP3 H117793 6.767 11.003 21.550 1.1327 1.1789 -0.4079 +35910TIP3 H217794 6.816 11.090 21.664 -0.1680 1.0000 0.3092 +35911TIP3 OH217795 10.923 1.953 19.090 0.3605 0.0651 0.0427 +35911TIP3 H117796 10.976 1.892 19.038 -0.3281 -0.9532 0.5137 +35911TIP3 H217797 10.885 2.013 19.025 0.1544 -0.6920 -0.5401 +35912TIP3 OH217798 0.031 7.106 21.645 -0.5534 -0.2739 0.0697 +35912TIP3 H117799 0.008 7.016 21.619 2.1731 -0.8100 -0.8135 +35912TIP3 H217800 0.067 7.096 21.733 -3.3798 0.5534 1.4434 +35913TIP3 OH217801 0.536 8.139 21.301 0.2012 0.6145 -0.3954 +35913TIP3 H117802 0.553 8.207 21.367 -0.8752 2.3003 -1.7413 +35913TIP3 H217803 0.447 8.158 21.270 -0.7877 -2.4162 0.2305 +35914TIP3 OH217804 5.033 9.626 21.060 0.0892 0.1280 -0.1153 +35914TIP3 H117805 5.087 9.553 21.031 0.0175 0.9408 -2.5746 +35914TIP3 H217806 4.955 9.621 21.004 -0.6170 1.1867 0.7306 +35915TIP3 OH217807 4.125 0.846 21.740 0.0355 0.3582 0.4810 +35915TIP3 H117808 4.079 0.858 21.823 -0.5799 -0.5409 0.2845 +35915TIP3 H217809 4.212 0.885 21.755 -0.2989 0.8155 1.3165 +35916TIP3 OH217810 1.365 4.107 19.364 -0.5594 0.2700 -0.1200 +35916TIP3 H117811 1.428 4.107 19.292 -0.4636 0.5607 -0.0372 +35916TIP3 H217812 1.368 4.196 19.399 -0.3371 0.0280 0.4754 +35917TIP3 OH217813 4.488 1.510 18.661 -0.0702 0.6315 0.1019 +35917TIP3 H117814 4.490 1.525 18.566 0.5608 -0.6107 -0.1044 +35917TIP3 H217815 4.434 1.432 18.672 0.7240 0.1520 0.6626 +35918TIP3 OH217816 6.614 1.796 3.129 0.0326 -0.6397 -0.1678 +35918TIP3 H117817 6.659 1.840 3.056 0.1133 1.8866 1.3061 +35918TIP3 H217818 6.639 1.846 3.206 -2.4977 -1.3315 1.1935 +35919TIP3 OH217819 7.135 6.648 0.782 -0.4773 -0.4584 0.1507 +35919TIP3 H117820 7.106 6.703 0.709 -1.8545 0.2251 1.1891 +35919TIP3 H217821 7.056 6.632 0.833 0.2045 -2.0959 0.7530 +35920TIP3 OH217822 9.711 3.630 22.113 -0.6210 0.0458 -0.3403 +35920TIP3 H117823 9.679 3.674 22.192 -0.7152 1.0340 -0.9173 +35920TIP3 H217824 9.772 3.564 22.146 -2.6403 -1.3953 0.7487 +35921TIP3 OH217825 4.248 9.949 1.630 0.6445 -0.1646 -0.4123 +35921TIP3 H117826 4.161 9.968 1.665 0.8960 -2.1318 1.4632 +35921TIP3 H217827 4.236 9.951 1.535 -0.8897 1.7914 -0.2505 +35922TIP3 OH217828 0.626 10.684 2.207 0.7455 0.2942 0.0671 +35922TIP3 H117829 0.685 10.670 2.133 -0.3408 -0.0742 -0.7588 +35922TIP3 H217830 0.682 10.719 2.277 2.1554 -1.1886 -0.2751 +35923TIP3 OH217831 8.034 8.063 19.074 0.2539 -0.0552 -0.2317 +35923TIP3 H117832 8.018 8.036 19.164 0.1908 -3.3597 -1.1051 +35923TIP3 H217833 7.965 8.019 19.024 1.7794 -0.4033 -2.1336 +35924TIP3 OH217834 6.417 3.048 2.481 -0.2834 0.0595 0.1006 +35924TIP3 H117835 6.458 3.114 2.537 1.1720 -1.3726 0.8044 +35924TIP3 H217836 6.323 3.067 2.486 0.1721 3.1504 -1.1733 +35925TIP3 OH217837 0.116 5.061 0.886 0.1192 -0.0372 -0.3008 +35925TIP3 H117838 0.206 5.047 0.917 0.1043 -1.3326 -0.8181 +35925TIP3 H217839 0.093 5.148 0.920 0.4514 -0.9217 2.4910 +35926TIP3 OH217840 6.699 10.292 19.228 -0.9973 -0.3357 -1.0871 +35926TIP3 H117841 6.648 10.356 19.177 -0.8728 0.5289 -0.1620 +35926TIP3 H217842 6.656 10.289 19.313 1.6359 2.0772 0.5340 +35927TIP3 OH217843 3.259 1.986 1.871 0.6406 0.2632 -0.4828 +35927TIP3 H117844 3.327 1.951 1.929 -0.3946 1.4225 1.5086 +35927TIP3 H217845 3.219 1.909 1.832 0.6883 -0.6253 1.1482 +35928TIP3 OH217846 2.128 5.430 20.543 -0.2046 -0.5759 -0.0296 +35928TIP3 H117847 2.086 5.381 20.614 0.7916 -0.0565 0.9418 +35928TIP3 H217848 2.058 5.484 20.507 -0.5626 -0.2525 1.0958 +35929TIP3 OH217849 8.054 10.761 22.161 0.2661 -0.4997 -0.2104 +35929TIP3 H117850 8.125 10.748 22.223 -0.0095 -1.0655 -0.0052 +35929TIP3 H217851 7.988 10.809 22.211 1.2914 1.8393 -0.9678 +35930TIP3 OH217852 10.471 1.110 22.090 -0.1079 -0.2410 -0.3651 +35930TIP3 H117853 10.528 1.183 22.067 0.7224 -0.5164 0.7771 +35930TIP3 H217854 10.388 1.130 22.046 0.8303 0.1884 -2.0194 +35931TIP3 OH217855 2.284 7.310 20.907 -0.2119 0.1670 -0.7014 +35931TIP3 H117856 2.361 7.323 20.852 -0.5809 -0.3127 -1.3436 +35931TIP3 H217857 2.302 7.230 20.956 1.0488 1.7014 1.5173 +35932TIP3 OH217858 7.546 11.158 22.097 -0.0292 -0.0143 -0.1307 +35932TIP3 H117859 7.468 11.181 22.149 0.5882 0.5430 0.5620 +35932TIP3 H217860 7.524 11.183 22.008 -1.7756 -2.5067 -0.5075 +35933TIP3 OH217861 1.609 3.061 3.069 0.3375 -0.1627 -0.1842 +35933TIP3 H117862 1.648 3.146 3.046 -0.0565 0.8162 2.3854 +35933TIP3 H217863 1.680 2.998 3.055 1.3687 0.9086 -0.0050 +35934TIP3 OH217864 2.645 8.517 20.918 0.1337 0.1549 -0.2544 +35934TIP3 H117865 2.712 8.448 20.916 0.7932 0.6887 1.4607 +35934TIP3 H217866 2.564 8.472 20.895 0.5068 -1.2904 1.0662 +35935TIP3 OH217867 10.773 7.579 0.749 0.2270 -0.3018 -0.2869 +35935TIP3 H117868 10.770 7.504 0.808 1.0132 0.6052 0.9691 +35935TIP3 H217869 10.815 7.648 0.801 -0.0975 0.8784 -1.5420 +35936TIP3 OH217870 0.893 1.097 2.823 0.2880 0.1382 -0.1036 +35936TIP3 H117871 0.902 1.184 2.784 -0.6457 0.6798 0.8638 +35936TIP3 H217872 0.934 1.105 2.909 -0.4379 -0.1755 0.2763 +35937TIP3 OH217873 0.946 5.837 19.712 0.2875 0.0918 -0.1417 +35937TIP3 H117874 0.853 5.814 19.721 0.6889 -0.9742 1.6352 +35937TIP3 H217875 0.955 5.860 19.619 -1.5349 -0.7474 -0.5856 +35938TIP3 OH217876 3.630 10.493 20.136 0.9893 0.2899 0.2386 +35938TIP3 H117877 3.601 10.481 20.045 0.0502 1.5936 0.3402 +35938TIP3 H217878 3.626 10.405 20.174 0.1967 -0.0801 -0.6510 +35939TIP3 OH217879 5.896 10.389 1.849 0.6555 -0.0518 -0.0187 +35939TIP3 H117880 5.876 10.466 1.902 -1.0619 -0.4394 -0.0416 +35939TIP3 H217881 5.860 10.316 1.898 2.0321 -0.8408 -0.1261 +35940TIP3 OH217882 10.114 11.386 19.969 0.6685 0.3810 0.2256 +35940TIP3 H117883 10.127 11.477 19.941 2.1908 0.2621 0.4498 +35940TIP3 H217884 10.181 11.372 20.036 -1.1643 -0.1640 2.0374 +35941TIP3 OH217885 9.548 7.803 21.364 -0.2996 0.1623 -0.3317 +35941TIP3 H117886 9.532 7.883 21.414 -2.5916 -0.2500 -0.2856 +35941TIP3 H217887 9.498 7.735 21.410 0.6866 -1.0731 -1.0008 +35942TIP3 OH217888 3.305 3.426 0.915 0.0163 0.1687 -0.0299 +35942TIP3 H117889 3.341 3.435 0.827 2.0877 -0.2382 0.7091 +35942TIP3 H217890 3.313 3.513 0.953 -0.0195 0.1351 0.0557 +35943TIP3 OH217891 10.480 4.439 20.577 -0.3675 0.3679 0.0720 +35943TIP3 H117892 10.520 4.486 20.650 1.6860 -1.1483 -0.0050 +35943TIP3 H217893 10.396 4.484 20.563 -0.4922 1.1674 2.8322 +35944TIP3 OH217894 6.716 7.360 0.765 0.1440 -0.4583 -0.6787 +35944TIP3 H117895 6.688 7.306 0.691 0.2897 -1.5216 0.0193 +35944TIP3 H217896 6.634 7.394 0.803 -0.1875 -2.4474 0.5301 +35945TIP3 OH217897 8.844 0.709 1.299 -0.0577 0.2903 -0.2439 +35945TIP3 H117898 8.774 0.646 1.285 -0.1497 0.1945 0.6307 +35945TIP3 H217899 8.814 0.789 1.255 -0.0904 -0.1607 -1.0641 +35946TIP3 OH217900 7.670 3.369 20.314 -0.7609 -0.1954 -0.8251 +35946TIP3 H117901 7.698 3.358 20.405 0.5181 -0.6547 -1.2477 +35946TIP3 H217902 7.579 3.338 20.312 -1.3955 1.3943 0.6130 +35947TIP3 OH217903 0.829 11.011 0.474 -0.5987 0.2020 0.4987 +35947TIP3 H117904 0.785 10.926 0.461 1.6969 -1.0570 0.3835 +35947TIP3 H217905 0.906 10.990 0.527 2.1470 1.4721 -2.5884 +35948TIP3 OH217906 8.822 0.647 1.007 0.1208 0.3247 0.2122 +35948TIP3 H117907 8.828 0.716 0.941 0.2453 0.7428 0.6526 +35948TIP3 H217908 8.912 0.638 1.041 0.1766 -0.2978 -0.0847 +35949TIP3 OH217909 10.086 4.554 20.357 -0.2091 1.0081 0.4190 +35949TIP3 H117910 10.134 4.606 20.422 -0.4409 0.4177 1.0757 +35949TIP3 H217911 10.063 4.474 20.403 -0.1509 0.4640 -0.4824 +35950TIP3 OH217912 0.662 11.254 20.496 0.0151 -0.0403 -0.0833 +35950TIP3 H117913 0.596 11.309 20.538 0.0072 0.1024 -0.2807 +35950TIP3 H217914 0.740 11.309 20.493 0.0851 -0.1379 -0.0312 +35951TIP3 OH217915 7.995 10.897 21.301 -0.1798 -0.0367 -0.7372 +35951TIP3 H117916 7.980 10.827 21.365 1.3128 -0.1714 -0.5031 +35951TIP3 H217917 7.941 10.970 21.333 0.3766 -0.1695 0.5847 +35952TIP3 OH217918 7.511 1.250 18.478 -0.0526 -0.2590 -0.0441 +35952TIP3 H117919 7.602 1.233 18.502 -0.2135 -1.5376 -0.2341 +35952TIP3 H217920 7.500 1.204 18.394 -0.7744 0.1890 -0.2026 +35953TIP3 OH217921 5.352 11.563 2.952 -0.9853 0.3246 -0.5912 +35953TIP3 H117922 5.280 11.516 2.996 -0.5705 -0.4093 -0.6899 +35953TIP3 H217923 5.332 11.556 2.859 -0.3019 -0.6870 -0.6705 +35954TIP3 OH217924 3.949 4.219 21.861 -0.3084 -0.2445 0.0457 +35954TIP3 H117925 3.912 4.252 21.779 -1.8283 0.8545 1.1041 +35954TIP3 H217926 4.036 4.258 21.865 -0.2803 -0.1760 -0.9682 +35955TIP3 OH217927 5.011 2.700 1.274 0.0293 -0.5009 0.0303 +35955TIP3 H117928 4.989 2.606 1.268 1.0725 -0.7892 0.5521 +35955TIP3 H217929 5.036 2.713 1.365 -0.1697 0.3118 -0.0250 +35956TIP3 OH217930 11.198 10.215 1.386 0.1828 0.1576 0.1053 +35956TIP3 H117931 11.198 10.230 1.292 -1.3264 0.3552 0.1031 +35956TIP3 H217932 11.282 10.173 1.404 0.3693 -0.1571 -1.3622 +35957TIP3 OH217933 10.956 4.980 2.819 -0.2859 0.2178 0.4184 +35957TIP3 H117934 10.968 4.902 2.765 -0.8640 -0.4778 1.2663 +35957TIP3 H217935 10.913 5.043 2.761 2.3505 0.8264 -1.0162 +35958TIP3 OH217936 1.868 0.390 2.865 0.4938 -0.0887 -0.3697 +35958TIP3 H117937 1.840 0.480 2.882 -0.1513 -0.2130 -0.7633 +35958TIP3 H217938 1.962 0.398 2.848 0.4371 0.5148 -0.4398 +35959TIP3 OH217939 2.553 2.906 18.541 0.4971 -0.2100 -0.0238 +35959TIP3 H117940 2.533 2.984 18.488 0.2601 -0.9987 -1.1392 +35959TIP3 H217941 2.629 2.931 18.593 -0.4202 1.2415 0.6950 +35960TIP3 OH217942 9.210 2.381 19.573 0.3386 0.4030 0.1148 +35960TIP3 H117943 9.235 2.473 19.560 -1.3491 0.6892 -1.5422 +35960TIP3 H217944 9.115 2.384 19.585 -0.0533 -1.2691 -2.0116 +35961TIP3 OH217945 5.665 0.846 19.592 0.3778 0.0542 0.0607 +35961TIP3 H117946 5.737 0.785 19.578 -0.0042 -0.3742 -0.0736 +35961TIP3 H217947 5.588 0.800 19.559 0.4084 1.5349 -2.3444 +35962TIP3 OH217948 4.208 8.213 21.868 0.3527 -0.6421 0.2275 +35962TIP3 H117949 4.228 8.306 21.877 -1.0213 -0.2462 -0.5883 +35962TIP3 H217950 4.294 8.170 21.866 1.0101 0.6356 0.2538 +35963TIP3 OH217951 6.020 9.724 18.590 -0.4468 0.2155 0.2133 +35963TIP3 H117952 6.017 9.662 18.663 -0.9158 -0.2795 -0.2173 +35963TIP3 H217953 6.090 9.785 18.613 -0.9149 0.3623 1.3058 +35964TIP3 OH217954 4.672 9.070 20.371 -0.6363 0.2591 -0.4668 +35964TIP3 H117955 4.635 9.145 20.419 -0.4429 -0.4853 0.9222 +35964TIP3 H217956 4.624 8.995 20.405 1.6029 -0.6670 0.8758 +35965TIP3 OH217957 6.031 1.724 20.256 0.0780 -0.2549 -0.2867 +35965TIP3 H117958 6.032 1.724 20.352 1.2057 3.0934 -0.1712 +35965TIP3 H217959 6.108 1.671 20.232 1.6920 1.4601 0.8159 +35966TIP3 OH217960 2.726 9.878 21.402 0.0152 -0.4566 -0.3025 +35966TIP3 H117961 2.648 9.925 21.371 -0.4249 0.1815 1.6568 +35966TIP3 H217962 2.770 9.850 21.322 -1.3095 0.6794 -1.4832 +35967TIP3 OH217963 2.855 9.761 21.825 -0.0718 -0.3891 0.1462 +35967TIP3 H117964 2.823 9.812 21.899 0.5695 -2.1761 1.7138 +35967TIP3 H217965 2.812 9.676 21.833 0.2218 -0.7150 -1.3918 +35968TIP3 OH217966 6.875 5.953 2.801 -0.0514 0.0427 0.2518 +35968TIP3 H117967 6.948 5.995 2.755 -0.9714 0.2851 -1.0274 +35968TIP3 H217968 6.913 5.925 2.884 1.6922 -0.4354 -0.6468 +35969TIP3 OH217969 5.043 6.269 21.482 0.3315 0.3543 -0.1494 +35969TIP3 H117970 5.087 6.201 21.533 0.3825 -0.9962 -1.9139 +35969TIP3 H217971 4.954 6.235 21.468 -0.2035 1.4585 0.3838 +35970TIP3 OH217972 5.321 10.960 0.584 -0.3667 0.0842 0.1407 +35970TIP3 H117973 5.316 10.894 0.514 1.0006 0.0014 0.0946 +35970TIP3 H217974 5.282 10.917 0.660 -0.7431 -0.2699 -0.2456 +35971TIP3 OH217975 9.884 4.634 22.153 -0.4787 -0.3668 -0.2781 +35971TIP3 H117976 9.896 4.682 22.235 0.9448 -2.0217 0.5426 +35971TIP3 H217977 9.917 4.693 22.085 -0.3012 0.4594 0.5108 +35972TIP3 OH217978 0.295 2.018 18.933 -0.0108 -0.0556 -0.2264 +35972TIP3 H117979 0.326 1.964 19.006 0.3387 1.3035 0.6667 +35972TIP3 H217980 0.201 2.027 18.948 0.0696 0.2645 0.0833 +35973TIP3 OH217981 8.791 6.570 0.817 0.3297 -0.0572 -0.0679 +35973TIP3 H117982 8.722 6.517 0.778 -0.0753 0.9643 -0.8026 +35973TIP3 H217983 8.863 6.564 0.755 0.6605 -0.5720 0.3603 +35974TIP3 OH217984 5.281 0.614 19.815 0.2387 -0.2855 -0.0142 +35974TIP3 H117985 5.276 0.538 19.874 0.7232 0.7935 1.4884 +35974TIP3 H217986 5.190 0.630 19.790 0.0571 -0.9557 0.1894 +35975TIP3 OH217987 6.109 1.529 21.023 0.2460 0.1853 -0.0895 +35975TIP3 H117988 6.072 1.448 20.987 -0.3291 0.3229 0.1750 +35975TIP3 H217989 6.204 1.516 21.019 0.1670 -0.3215 -0.4542 +35976TIP3 OH217990 11.219 5.597 2.724 0.2189 0.3836 0.4742 +35976TIP3 H117991 11.268 5.519 2.751 1.1598 0.8084 0.0607 +35976TIP3 H217992 11.154 5.609 2.793 0.1197 -0.7078 0.5925 +35977TIP3 OH217993 0.694 3.235 0.426 -0.1850 -0.2090 0.4493 +35977TIP3 H117994 0.743 3.316 0.438 -1.1499 0.4428 0.1583 +35977TIP3 H217995 0.730 3.174 0.491 0.0505 0.6958 1.1765 +35978TIP3 OH217996 3.768 5.437 0.506 -0.5456 -0.2236 -0.2787 +35978TIP3 H117997 3.775 5.515 0.451 -1.1496 0.1645 0.1906 +35978TIP3 H217998 3.701 5.384 0.464 1.4839 -1.6477 -1.9662 +35979TIP3 OH217999 9.306 1.683 19.550 0.7247 0.5776 0.2547 +35979TIP3 H118000 9.214 1.668 19.573 0.5153 -1.0781 -1.3717 +35979TIP3 H218001 9.304 1.721 19.463 1.5718 0.0039 -0.0385 +35980TIP3 OH218002 2.043 10.426 1.335 0.1958 -0.2885 0.4826 +35980TIP3 H118003 1.993 10.380 1.401 0.2182 0.5633 1.1098 +35980TIP3 H218004 2.017 10.518 1.344 1.3940 0.0795 0.3955 +35981TIP3 OH218005 1.029 4.073 20.686 -0.0829 -0.1939 0.0337 +35981TIP3 H118006 1.106 4.052 20.739 0.2866 -0.4354 -0.5880 +35981TIP3 H218007 0.957 4.030 20.732 0.0067 0.6925 1.0584 +35982TIP3 OH218008 0.094 11.318 18.469 0.0999 -0.3104 0.2394 +35982TIP3 H118009 0.180 11.296 18.434 -1.1271 -0.4118 -3.1583 +35982TIP3 H218010 0.082 11.410 18.446 -1.1189 -0.6217 -0.5059 +35983TIP3 OH218011 5.526 8.712 19.895 0.2308 -0.5056 0.2766 +35983TIP3 H118012 5.604 8.686 19.943 -0.2501 1.2357 2.1324 +35983TIP3 H218013 5.486 8.780 19.949 -0.1067 1.9752 -2.7661 +35984TIP3 OH218014 3.668 1.299 22.419 0.1048 -0.1354 0.3050 +35984TIP3 H118015 3.656 1.392 22.400 -0.1255 -0.3262 -0.5483 +35984TIP3 H218016 3.747 1.275 22.370 -0.9238 -0.8120 -1.1013 +35985TIP3 OH218017 5.323 2.344 4.588 -0.1997 -0.0801 0.0411 +35985TIP3 H118018 5.337 2.380 4.676 0.4074 -0.7373 0.2245 +35985TIP3 H218019 5.305 2.421 4.533 2.5719 0.7300 0.1069 +35986TIP3 OH218020 7.416 2.940 22.228 0.2679 0.3903 -0.0688 +35986TIP3 H118021 7.433 2.921 22.320 -0.8094 0.3715 0.1293 +35986TIP3 H218022 7.323 2.958 22.223 -0.2347 -2.1535 -1.5782 +35987TIP3 OH218023 8.752 5.848 22.326 -0.2844 0.3293 0.2231 +35987TIP3 H118024 8.721 5.937 22.340 0.0548 0.4054 0.4912 +35987TIP3 H218025 8.685 5.808 22.270 -0.4200 0.7591 0.0739 +35988TIP3 OH218026 5.521 7.855 19.179 -0.2066 0.6486 0.3468 +35988TIP3 H118027 5.504 7.880 19.270 -0.2625 -1.0250 0.8411 +35988TIP3 H218028 5.434 7.839 19.142 -0.1150 -1.0273 0.7610 +35989TIP3 OH218029 6.897 3.698 21.129 -0.0619 0.2114 -0.1798 +35989TIP3 H118030 6.887 3.779 21.080 -0.2793 0.0051 -0.4790 +35989TIP3 H218031 6.943 3.639 21.070 -1.0630 -0.3123 -0.4596 +35990TIP3 OH218032 10.027 9.624 19.116 0.0219 -0.1726 -0.0772 +35990TIP3 H118033 9.987 9.689 19.058 -0.1934 1.0137 1.3394 +35990TIP3 H218034 10.051 9.552 19.058 -0.9502 0.5940 -1.5011 +35991TIP3 OH218035 2.720 6.118 2.386 -0.0785 -0.6678 0.2309 +35991TIP3 H118036 2.776 6.168 2.327 -0.5918 -0.1474 0.1692 +35991TIP3 H218037 2.631 6.145 2.363 -0.2925 -0.5234 1.1690 +35992TIP3 OH218038 7.244 6.081 3.341 -0.2763 0.4722 -0.2753 +35992TIP3 H118039 7.220 6.173 3.337 1.5720 1.0236 0.5528 +35992TIP3 H218040 7.161 6.034 3.341 -1.4930 2.2726 3.4177 +35993TIP3 OH218041 9.260 5.790 20.683 -0.3048 -0.6018 -0.4895 +35993TIP3 H118042 9.244 5.821 20.772 1.2931 -1.4742 0.1519 +35993TIP3 H218043 9.175 5.756 20.653 -0.5368 -1.7980 1.3339 +35994TIP3 OH218044 11.276 8.154 21.424 0.2492 -0.3214 0.5231 +35994TIP3 H118045 11.196 8.138 21.374 1.9512 0.3991 -2.7050 +35994TIP3 H218046 11.290 8.073 21.473 -1.2699 -1.3124 -0.5806 +35995TIP3 OH218047 4.909 1.511 20.360 0.4139 0.2201 0.4119 +35995TIP3 H118048 5.002 1.503 20.341 0.2643 -0.3452 -0.1192 +35995TIP3 H218049 4.890 1.604 20.350 0.9829 0.3930 0.8459 +35996TIP3 OH218050 1.265 9.944 20.268 -0.3810 0.2522 -0.2539 +35996TIP3 H118051 1.322 10.007 20.312 -1.5324 0.7679 0.5306 +35996TIP3 H218052 1.280 9.862 20.314 0.7505 0.0482 -0.9538 +35997TIP3 OH218053 0.449 1.870 19.617 -0.5492 -0.1696 -0.1145 +35997TIP3 H118054 0.438 1.781 19.652 0.6544 -0.3416 -0.1398 +35997TIP3 H218055 0.447 1.926 19.695 1.7469 -0.5198 0.2618 +35998TIP3 OH218056 6.579 5.332 3.479 0.4160 -0.2013 0.6537 +35998TIP3 H118057 6.635 5.255 3.476 -0.0674 -0.6440 2.0508 +35998TIP3 H218058 6.559 5.352 3.387 0.7250 -1.6011 0.2658 +35999TIP3 OH218059 3.458 9.871 21.921 -0.3549 0.0371 -0.2636 +35999TIP3 H118060 3.396 9.837 21.985 0.1871 -0.2601 0.1106 +35999TIP3 H218061 3.538 9.819 21.935 0.7755 1.9720 0.8544 +36000TIP3 OH218062 4.326 4.706 21.766 0.0219 0.2326 0.5656 +36000TIP3 H118063 4.367 4.774 21.712 0.2041 -0.4110 -0.1120 +36000TIP3 H218064 4.395 4.677 21.825 0.3280 -0.3117 -0.0574 +36001TIP3 OH218065 6.254 2.807 20.341 -0.0129 0.1394 -0.1232 +36001TIP3 H118066 6.191 2.830 20.410 -0.5412 -0.4272 -0.4158 +36001TIP3 H218067 6.338 2.842 20.373 -0.1596 -0.5268 1.0286 +36002TIP3 OH218068 4.214 8.285 0.080 0.2473 -0.5753 -0.0155 +36002TIP3 H118069 4.161 8.255 0.154 -2.2705 0.4266 -1.2794 +36002TIP3 H218070 4.253 8.367 0.110 -0.7365 -0.1868 0.2220 +36003TIP3 OH218071 2.806 0.999 2.745 0.2196 -0.0669 -0.3057 +36003TIP3 H118072 2.754 0.976 2.822 2.1839 -1.7755 0.6209 +36003TIP3 H218073 2.870 0.928 2.738 2.5485 1.9782 -1.2485 +36004TIP3 OH218074 4.315 9.673 21.189 0.2362 -0.3859 0.5817 +36004TIP3 H118075 4.222 9.668 21.210 -0.2294 1.1187 -0.8936 +36004TIP3 H218076 4.331 9.597 21.133 0.0156 -0.8893 1.1895 +36005TIP3 OH218077 11.500 0.194 1.422 0.3003 0.6150 0.1267 +36005TIP3 H118078 11.452 0.200 1.340 0.0748 0.2171 0.2291 +36005TIP3 H218079 11.494 0.102 1.447 2.6801 0.1295 -0.7991 +36006TIP3 OH218080 0.773 3.485 19.188 -0.1614 -0.5002 -0.2826 +36006TIP3 H118081 0.760 3.413 19.250 0.7617 0.7590 1.4686 +36006TIP3 H218082 0.718 3.556 19.221 0.1857 0.1296 -1.0275 +36007TIP3 OH218083 7.146 1.923 20.273 0.1785 -0.0665 -0.4557 +36007TIP3 H118084 7.188 1.907 20.188 2.5436 -2.3613 1.0098 +36007TIP3 H218085 7.069 1.866 20.272 -0.2363 0.4930 -1.3285 +36008TIP3 OH218086 0.300 6.543 1.071 0.3091 -0.6004 0.2294 +36008TIP3 H118087 0.318 6.602 1.145 3.2943 -1.1353 0.0488 +36008TIP3 H218088 0.302 6.455 1.109 -1.9238 -0.7750 0.0947 +36009TIP3 OH218089 10.174 2.955 20.880 0.6535 -0.7351 0.5918 +36009TIP3 H118090 10.227 2.902 20.820 -0.3136 -0.3088 -0.6726 +36009TIP3 H218091 10.084 2.942 20.851 0.3049 0.7309 0.9199 +36010TIP3 OH218092 5.882 10.335 21.597 0.2256 0.4536 0.7073 +36010TIP3 H118093 5.939 10.345 21.673 1.0042 0.6451 0.1145 +36010TIP3 H218094 5.883 10.421 21.555 1.2065 -0.0851 -0.4635 +36011TIP3 OH218095 2.256 7.134 1.824 -0.1200 0.2046 0.1188 +36011TIP3 H118096 2.287 7.193 1.893 -0.0822 0.7793 -0.3828 +36011TIP3 H218097 2.173 7.171 1.795 -1.4240 -1.4212 1.5685 +36012TIP3 OH218098 9.104 3.210 20.642 -0.1936 0.2961 0.1033 +36012TIP3 H118099 9.118 3.296 20.683 -2.9610 1.3833 -1.0025 +36012TIP3 H218100 9.070 3.230 20.555 0.9143 -1.9680 -0.9185 +36013TIP3 OH218101 8.472 4.695 20.068 0.0903 -0.3235 -0.0997 +36013TIP3 H118102 8.497 4.778 20.028 0.2053 -0.3457 -0.0718 +36013TIP3 H218103 8.377 4.702 20.078 0.1364 -0.0661 0.1925 +36014TIP3 OH218104 1.903 3.354 2.836 0.8389 0.2839 0.0656 +36014TIP3 H118105 1.947 3.339 2.753 0.6294 0.0289 -0.0026 +36014TIP3 H218106 1.905 3.449 2.849 -0.2286 0.4445 -0.8348 +36015TIP3 OH218107 1.361 4.281 3.258 -0.3938 -0.0661 -0.0629 +36015TIP3 H118108 1.433 4.335 3.291 0.3987 -1.3880 0.4429 +36015TIP3 H218109 1.293 4.288 3.326 0.1585 -0.6012 0.5627 +36016TIP3 OH218110 0.053 6.211 2.096 0.3278 0.2847 0.6273 +36016TIP3 H118111 0.138 6.187 2.059 0.7355 0.0950 1.6580 +36016TIP3 H218112 0.035 6.143 2.161 0.3431 1.4182 1.8550 +36017TIP3 OH218113 1.252 10.290 20.936 0.6412 0.1099 0.8649 +36017TIP3 H118114 1.314 10.359 20.956 -0.2039 1.1689 -0.0354 +36017TIP3 H218115 1.218 10.312 20.849 0.3480 -1.4326 0.5569 +36018TIP3 OH218116 1.184 8.238 1.372 0.0895 0.7114 0.5566 +36018TIP3 H118117 1.129 8.171 1.411 0.8309 1.4058 2.9438 +36018TIP3 H218118 1.137 8.264 1.292 -1.0482 -1.3818 0.4751 +36019TIP3 OH218119 3.140 11.317 3.026 0.8477 -0.3172 -0.2419 +36019TIP3 H118120 3.138 11.332 3.121 3.0766 0.6131 -0.2816 +36019TIP3 H218121 3.134 11.404 2.988 -1.1126 -0.7571 -1.0391 +36020TIP3 OH218122 7.963 7.876 21.372 0.1694 0.2682 0.2214 +36020TIP3 H118123 8.014 7.798 21.394 1.6337 0.7649 -1.2526 +36020TIP3 H218124 7.914 7.851 21.293 -1.0348 0.1787 0.9656 +36021TIP3 OH218125 3.390 8.032 0.203 0.2755 0.2234 -0.1366 +36021TIP3 H118126 3.416 8.016 0.112 0.5170 1.7821 -0.3706 +36021TIP3 H218127 3.298 8.007 0.206 0.3396 -0.1097 -0.7443 +36022TIP3 OH218128 7.846 2.775 3.701 0.3628 0.3177 -0.2003 +36022TIP3 H118129 7.860 2.837 3.630 0.4095 0.2049 -0.2905 +36022TIP3 H218130 7.889 2.815 3.777 0.3196 0.4346 -0.2372 +36023TIP3 OH218131 7.054 10.237 20.398 -0.3618 -0.4827 0.5533 +36023TIP3 H118132 7.117 10.309 20.390 -0.2131 -0.6280 0.3983 +36023TIP3 H218133 7.090 10.168 20.342 -1.5591 0.0630 -0.9328 +36024TIP3 OH218134 6.818 0.800 0.907 0.3333 0.3563 -0.6083 +36024TIP3 H118135 6.779 0.881 0.874 -0.5422 0.0170 -0.4487 +36024TIP3 H218136 6.746 0.737 0.904 1.1383 -0.5552 -1.2338 +36025TIP3 OH218137 6.113 2.020 19.514 -0.2889 0.2362 -0.1132 +36025TIP3 H118138 6.161 2.006 19.433 0.5890 1.4850 0.1616 +36025TIP3 H218139 6.033 2.066 19.487 -0.0689 0.5168 -0.2900 +36026TIP3 OH218140 10.015 4.212 2.599 0.0317 0.4158 -0.0866 +36026TIP3 H118141 9.985 4.298 2.570 -0.2544 0.5644 0.6164 +36026TIP3 H218142 9.950 4.185 2.664 0.7003 0.1528 0.4869 +36027TIP3 OH218143 1.732 5.653 1.985 0.0724 -0.0530 0.0604 +36027TIP3 H118144 1.794 5.725 1.998 -1.3229 0.7982 2.7410 +36027TIP3 H218145 1.751 5.593 2.057 -0.2594 -1.2820 -0.8548 +36028TIP3 OH218146 1.207 3.800 1.675 -0.2271 -0.6992 -0.1742 +36028TIP3 H118147 1.199 3.842 1.589 1.2985 0.7223 0.3122 +36028TIP3 H218148 1.120 3.807 1.714 -0.2372 1.2979 -0.4697 +36029TIP3 OH218149 9.068 4.482 21.145 0.0577 -0.0521 -0.0839 +36029TIP3 H118150 9.078 4.552 21.210 1.3490 0.4561 -0.7834 +36029TIP3 H218151 9.130 4.414 21.173 -0.1553 -0.2930 -0.1936 +36030TIP3 OH218152 1.260 9.545 20.268 0.0924 -0.5699 -0.5745 +36030TIP3 H118153 1.305 9.477 20.319 2.0259 0.7521 -0.4147 +36030TIP3 H218154 1.240 9.614 20.332 0.5939 0.1769 -1.2131 +36031TIP3 OH218155 1.771 2.660 19.857 -0.3283 0.1410 0.1625 +36031TIP3 H118156 1.803 2.685 19.944 -0.5374 3.0062 -0.4918 +36031TIP3 H218157 1.850 2.657 19.803 -0.2069 -1.5735 0.3706 +36032TIP3 OH218158 1.308 1.771 1.589 -0.1535 -0.0573 -0.0609 +36032TIP3 H118159 1.277 1.686 1.621 0.6485 -0.0829 0.6583 +36032TIP3 H218160 1.363 1.805 1.659 -0.1462 0.8852 -0.5105 +36033TIP3 OH218161 0.677 6.843 0.065 -0.0351 -0.5681 -0.2426 +36033TIP3 H118162 0.702 6.914 0.006 1.0805 -0.1410 0.7047 +36033TIP3 H218163 0.698 6.876 0.152 1.1143 -2.2942 0.1805 +36034TIP3 OH218164 7.983 4.306 19.526 0.4892 0.0344 0.7941 +36034TIP3 H118165 8.006 4.332 19.436 1.8664 -0.4211 0.9895 +36034TIP3 H218166 7.927 4.229 19.516 0.3419 0.2017 0.3200 +36035TIP3 OH218167 6.244 2.171 0.276 -0.1308 -0.0222 -0.0032 +36035TIP3 H118168 6.258 2.090 0.325 -0.3100 -1.2591 -1.9103 +36035TIP3 H218169 6.319 2.226 0.299 1.0794 -1.5173 -0.2135 +36036TIP3 OH218170 6.595 1.515 21.222 -0.2190 0.2769 0.2911 +36036TIP3 H118171 6.653 1.552 21.155 -0.2722 1.3233 0.7998 +36036TIP3 H218172 6.569 1.590 21.275 -2.0052 -0.1910 0.1201 +36037TIP3 OH218173 4.512 9.606 3.554 0.1375 0.5547 0.0471 +36037TIP3 H118174 4.580 9.594 3.620 0.0629 0.2328 0.0632 +36037TIP3 H218175 4.441 9.547 3.581 -0.0415 0.6936 -0.1154 +36038TIP3 OH218176 5.726 0.675 0.746 -0.8682 0.3434 0.2556 +36038TIP3 H118177 5.817 0.684 0.774 -0.9167 0.6489 0.3172 +36038TIP3 H218178 5.695 0.595 0.789 -0.4919 -0.0173 -0.1378 +36039TIP3 OH218179 5.787 1.090 0.029 -0.3653 0.3568 -0.6534 +36039TIP3 H118180 5.795 1.046 -0.056 1.1527 -0.5562 -0.0753 +36039TIP3 H218181 5.751 1.022 0.086 1.1882 0.0853 0.0481 +36040TIP3 OH218182 5.953 4.126 22.280 0.2020 -0.3502 0.2167 +36040TIP3 H118183 5.947 4.145 22.374 -0.5410 0.2009 0.0691 +36040TIP3 H218184 6.047 4.130 22.261 0.2937 0.3889 0.7649 +36041TIP3 OH218185 11.046 0.732 21.042 0.7473 0.7786 -0.1119 +36041TIP3 H118186 10.952 0.716 21.051 0.9145 -0.6113 -0.5329 +36041TIP3 H218187 11.055 0.827 21.046 -0.6168 0.9063 0.4517 +36042TIP3 OH218188 1.219 4.813 19.918 -0.1043 0.7194 0.2378 +36042TIP3 H118189 1.189 4.893 19.961 3.5176 1.7527 1.2195 +36042TIP3 H218190 1.201 4.744 19.981 -0.9301 1.1424 0.4814 +36043TIP3 OH218191 6.412 9.515 1.885 0.5543 0.7463 -0.4947 +36043TIP3 H118192 6.330 9.495 1.838 0.1486 -0.1499 0.5483 +36043TIP3 H218193 6.475 9.534 1.816 -0.1135 -0.2027 -1.3973 +36044TIP3 OH218194 8.603 1.897 21.517 -0.4441 0.3068 -0.0769 +36044TIP3 H118195 8.531 1.863 21.464 -0.2850 1.5408 -1.1301 +36044TIP3 H218196 8.656 1.948 21.456 0.8203 0.1796 0.8822 +36045TIP3 OH218197 3.721 7.158 21.965 0.8111 0.8970 0.4735 +36045TIP3 H118198 3.717 7.156 22.061 -1.3990 1.8591 0.4596 +36045TIP3 H218199 3.749 7.070 21.940 1.1038 0.5301 1.9934 +36046TIP3 OH218200 6.309 4.071 0.788 -0.4181 0.4719 0.4222 +36046TIP3 H118201 6.241 4.137 0.779 0.3662 1.2653 0.1202 +36046TIP3 H218202 6.385 4.109 0.743 0.5609 0.1231 1.7080 +36047TIP3 OH218203 2.328 4.210 22.491 -0.6178 -0.1621 0.2758 +36047TIP3 H118204 2.341 4.222 22.397 -0.3598 0.4382 0.3825 +36047TIP3 H218205 2.234 4.196 22.501 -0.4826 -1.5811 -0.2004 +36048TIP3 OH218206 4.072 5.400 2.481 0.0806 0.8256 0.2855 +36048TIP3 H118207 4.126 5.358 2.548 -0.4157 2.3949 1.7297 +36048TIP3 H218208 4.122 5.475 2.452 -0.3842 1.0530 0.0585 +36049TIP3 OH218209 9.924 0.441 21.238 0.1425 -0.4643 0.5480 +36049TIP3 H118210 9.885 0.354 21.227 0.9131 -0.6726 -0.7107 +36049TIP3 H218211 10.011 0.425 21.273 0.8577 -0.3335 -1.0752 +36050TIP3 OH218212 1.869 1.285 20.588 0.0591 -0.5182 0.2848 +36050TIP3 H118213 1.833 1.295 20.677 -2.5442 -0.0899 -0.7175 +36050TIP3 H218214 1.858 1.371 20.548 1.3948 -0.6485 -0.4228 +36051TIP3 OH218215 0.706 5.914 20.491 0.0814 -0.3199 0.5892 +36051TIP3 H118216 0.722 5.854 20.564 -0.1170 -1.7911 -0.5193 +36051TIP3 H218217 0.792 5.931 20.454 0.0613 -0.5482 0.4356 +36052TIP3 OH218218 1.088 4.171 20.397 0.9451 -0.2387 0.5588 +36052TIP3 H118219 1.022 4.216 20.449 -0.1774 -0.5721 -0.5309 +36052TIP3 H218220 1.054 4.082 20.385 0.9229 -0.0479 -1.0999 +36053TIP3 OH218221 11.378 1.011 20.062 -0.3231 -0.1563 -0.9276 +36053TIP3 H118222 11.395 0.921 20.090 -2.1845 -0.0805 0.7117 +36053TIP3 H218223 11.411 1.016 19.973 1.4654 -1.9211 -0.4280 +36054TIP3 OH218224 9.851 7.892 19.619 0.2361 0.2748 0.0572 +36054TIP3 H118225 9.885 7.802 19.626 1.3896 0.6146 -0.7973 +36054TIP3 H218226 9.793 7.902 19.694 0.0162 -1.2204 0.1078 +36055TIP3 OH218227 5.030 4.055 20.942 0.7974 0.2681 -0.5582 +36055TIP3 H118228 5.071 4.092 20.864 1.8235 -1.9306 -1.1212 +36055TIP3 H218229 5.092 3.989 20.973 -1.3389 -1.6590 -0.1704 +36056TIP3 OH218230 5.614 4.609 19.619 0.5461 0.1445 -0.5455 +36056TIP3 H118231 5.626 4.522 19.580 -1.0088 0.5500 -2.0483 +36056TIP3 H218232 5.678 4.664 19.573 -0.5760 0.4049 -1.8406 +36057TIP3 OH218233 0.832 8.778 2.162 -0.0424 0.3177 0.4271 +36057TIP3 H118234 0.915 8.805 2.201 1.3912 0.9494 -2.7400 +36057TIP3 H218235 0.766 8.826 2.211 1.6744 1.7011 1.4978 +36058TIP3 OH218236 9.642 9.914 0.177 -0.2670 -0.1300 -0.5777 +36058TIP3 H118237 9.709 9.854 0.210 -0.8333 -1.1885 -1.2941 +36058TIP3 H218238 9.681 9.954 0.099 -0.4417 -0.7371 -0.9877 +36059TIP3 OH218239 8.770 0.021 19.514 0.0560 -0.5394 -0.6339 +36059TIP3 H118240 8.688 0.032 19.466 0.4245 3.4113 -0.6862 +36059TIP3 H218241 8.836 0.010 19.446 -0.0497 -0.5910 -0.7310 +36060TIP3 OH218242 11.521 0.973 19.834 -0.0588 0.0042 -0.0770 +36060TIP3 H118243 11.546 0.899 19.778 -0.8748 0.4674 -1.0954 +36060TIP3 H218244 11.550 1.050 19.785 0.8648 0.3741 1.0227 +36061TIP3 OH218245 6.637 10.756 19.775 0.3284 0.3823 0.1732 +36061TIP3 H118246 6.686 10.688 19.729 0.0437 0.1741 0.1708 +36061TIP3 H218247 6.643 10.731 19.868 -0.5732 -0.1794 0.0885 +36062TIP3 OH218248 1.516 5.204 20.611 0.1982 0.1709 -0.4281 +36062TIP3 H118249 1.573 5.233 20.683 0.1184 1.0436 -0.7013 +36062TIP3 H218250 1.491 5.115 20.635 1.3800 -0.0986 -0.1174 +36063TIP3 OH218251 7.114 4.802 0.006 -0.1645 -0.9145 0.1330 +36063TIP3 H118252 7.074 4.795 0.094 -1.6278 0.2754 -0.3826 +36063TIP3 H218253 7.172 4.877 0.013 -1.8095 0.4637 -0.4094 +36064TIP3 OH218254 9.133 8.746 22.038 -0.2476 -0.3864 -0.2171 +36064TIP3 H118255 9.051 8.790 22.062 -1.4342 -1.9673 -1.2105 +36064TIP3 H218256 9.114 8.653 22.045 1.5974 -0.7977 -0.1290 +36065TIP3 OH218257 4.439 8.348 3.302 0.8869 0.1202 0.3976 +36065TIP3 H118258 4.458 8.420 3.242 0.5217 0.4838 0.7127 +36065TIP3 H218259 4.402 8.391 3.379 0.0973 -0.4559 0.3516 +36066TIP3 OH218260 0.297 1.898 2.182 0.2511 0.7627 -0.4066 +36066TIP3 H118261 0.254 1.894 2.268 0.2785 -0.4138 -0.4296 +36066TIP3 H218262 0.270 1.982 2.146 -0.8211 0.7132 0.2215 +36067TIP3 OH218263 1.943 4.456 21.278 -0.3795 0.2185 0.1237 +36067TIP3 H118264 1.896 4.535 21.306 -1.4959 -0.0558 -0.9069 +36067TIP3 H218265 1.999 4.434 21.352 -1.4570 0.8878 1.1611 +36068TIP3 OH218266 10.423 0.179 19.392 0.0022 -0.0576 -0.3038 +36068TIP3 H118267 10.513 0.150 19.380 -0.4726 -1.0898 -1.7311 +36068TIP3 H218268 10.430 0.272 19.412 1.3560 0.1596 -1.5797 +36069TIP3 OH218269 9.850 8.455 19.395 -0.3383 -0.2129 -0.0372 +36069TIP3 H118270 9.909 8.530 19.398 -1.0879 0.3550 1.5386 +36069TIP3 H218271 9.800 8.468 19.314 -0.1405 0.7382 -0.0223 +36070TIP3 OH218272 4.161 9.007 20.823 -0.1624 0.3605 0.0625 +36070TIP3 H118273 4.219 9.074 20.787 -0.8519 1.5243 1.0390 +36070TIP3 H218274 4.219 8.935 20.846 0.7187 0.9633 -0.2100 +36071TIP3 OH218275 2.087 10.384 19.695 0.6905 -0.3086 -0.2028 +36071TIP3 H118276 2.106 10.298 19.729 0.8093 -0.4492 -0.6155 +36071TIP3 H218277 2.063 10.369 19.603 -0.0860 0.0021 -0.0652 +36072TIP3 OH218278 0.792 0.011 21.642 0.4966 -0.4547 0.0809 +36072TIP3 H118279 0.799 0.102 21.612 -1.0624 0.1373 1.3864 +36072TIP3 H218280 0.808 0.015 21.736 0.1398 -1.4980 0.2007 +36073TIP3 OH218281 7.997 3.816 1.754 -0.0900 -0.0628 0.3798 +36073TIP3 H118282 7.924 3.849 1.701 0.8226 3.4785 1.0686 +36073TIP3 H218283 7.968 3.730 1.783 -1.9479 -0.8681 -3.2045 +36074TIP3 OH218284 5.468 5.973 20.385 -0.6005 -0.1131 -0.1766 +36074TIP3 H118285 5.412 5.908 20.343 -1.3889 -0.4340 1.3055 +36074TIP3 H218286 5.509 5.927 20.458 0.7885 0.4086 -0.5983 +36075TIP3 OH218287 1.348 10.823 0.787 0.6224 0.2427 0.1396 +36075TIP3 H118288 1.416 10.865 0.839 0.8653 -1.0202 0.8712 +36075TIP3 H218289 1.385 10.820 0.698 1.9266 -1.2222 0.6924 +36076TIP3 OH218290 2.105 1.140 2.728 -0.0038 0.7733 -0.0874 +36076TIP3 H118291 2.069 1.055 2.752 2.2238 -0.8894 -2.1952 +36076TIP3 H218292 2.049 1.203 2.773 -0.3705 -1.7928 3.4396 +36077TIP3 OH218293 5.690 1.426 0.633 -0.1590 -0.6127 0.0180 +36077TIP3 H118294 5.786 1.420 0.631 0.1720 2.3711 1.2584 +36077TIP3 H218295 5.664 1.417 0.541 1.4734 -0.1522 -0.5351 +36078TIP3 OH218296 2.091 7.007 3.616 0.4723 -0.3419 -0.5015 +36078TIP3 H118297 2.056 6.988 3.703 2.1650 0.6696 0.4676 +36078TIP3 H218298 2.047 6.945 3.558 0.0673 -1.7754 1.2416 +36079TIP3 OH218299 10.582 5.598 22.061 0.7418 0.0912 -0.4978 +36079TIP3 H118300 10.516 5.634 22.001 0.0964 0.0436 0.1645 +36079TIP3 H218301 10.579 5.503 22.046 1.5248 0.1821 -1.3194 +36080TIP3 OH218302 0.056 3.532 19.213 0.3922 -0.4893 0.3774 +36080TIP3 H118303 -0.033 3.546 19.183 0.5049 -0.2798 0.1343 +36080TIP3 H218304 0.065 3.437 19.218 -0.2739 -0.4902 1.7220 +36081TIP3 OH218305 10.995 1.193 1.055 0.6436 0.5143 -0.6114 +36081TIP3 H118306 10.938 1.126 1.015 -1.0020 1.1426 0.6047 +36081TIP3 H218307 11.049 1.144 1.116 0.7989 0.0326 -1.1214 +36082TIP3 OH218308 10.380 0.439 21.970 0.2221 0.3636 0.1888 +36082TIP3 H118309 10.395 0.483 21.886 2.2922 -0.8768 -0.1826 +36082TIP3 H218310 10.395 0.506 22.036 -0.8489 1.2163 -0.4151 +36083TIP3 OH218311 2.594 9.785 21.643 0.4150 0.4638 0.0071 +36083TIP3 H118312 2.575 9.870 21.681 -1.3090 0.1439 -0.0522 +36083TIP3 H218313 2.654 9.803 21.570 1.8349 1.3414 1.3361 +36084TIP3 OH218314 0.339 2.803 2.988 -0.0592 -0.0120 0.0518 +36084TIP3 H118315 0.270 2.869 2.980 -0.3608 -0.3341 -0.0099 +36084TIP3 H218316 0.304 2.726 2.944 0.4266 -0.1127 -0.1584 +36085TIP3 OH218317 2.691 3.508 2.732 0.0924 0.5477 0.5884 +36085TIP3 H118318 2.709 3.425 2.774 0.6886 0.8177 0.8796 +36085TIP3 H218319 2.686 3.571 2.804 -2.4611 0.4560 0.5901 +36086TIP3 OH218320 7.414 9.475 19.278 0.0579 -0.2414 0.3562 +36086TIP3 H118321 7.393 9.418 19.352 1.8804 -2.1842 -0.5528 +36086TIP3 H218322 7.499 9.512 19.300 -0.3218 0.8072 0.1236 +36087TIP3 OH218323 7.557 2.047 3.004 0.0988 -0.3778 -0.6219 +36087TIP3 H118324 7.483 2.088 2.960 0.5793 0.0750 -1.0265 +36087TIP3 H218325 7.634 2.094 2.971 0.3941 1.3134 2.1154 +36088TIP3 OH218326 10.224 4.376 1.006 -0.1225 -0.4776 -0.2347 +36088TIP3 H118327 10.147 4.321 1.026 -0.7440 0.6034 0.4745 +36088TIP3 H218328 10.241 4.361 0.913 0.1445 -2.3654 0.0803 +36089TIP3 OH218329 8.591 7.951 21.958 0.2489 0.5884 0.0585 +36089TIP3 H118330 8.663 7.918 21.904 -0.4953 2.2484 -2.1155 +36089TIP3 H218331 8.515 7.902 21.929 -0.2110 1.6908 -0.6748 +36090TIP3 OH218332 1.066 3.190 18.887 -0.1279 0.1526 0.5560 +36090TIP3 H118333 1.155 3.155 18.885 -0.2124 -0.1766 1.6743 +36090TIP3 H218334 1.077 3.285 18.884 0.2205 0.0966 -0.0823 +36091TIP3 OH218335 2.377 8.612 3.746 -0.3913 -0.1527 -0.4372 +36091TIP3 H118336 2.381 8.673 3.673 -0.3332 -0.6642 -0.8661 +36091TIP3 H218337 2.295 8.634 3.792 -1.5048 -1.1578 -1.8434 +36092TIP3 OH218338 7.271 9.349 19.745 -0.2582 -0.1079 -0.5889 +36092TIP3 H118339 7.206 9.407 19.784 1.7806 1.9741 -0.0772 +36092TIP3 H218340 7.284 9.384 19.657 0.1903 -0.5146 -0.6891 +36093TIP3 OH218341 2.392 11.422 0.116 0.0917 0.4926 -0.4792 +36093TIP3 H118342 2.381 11.510 0.081 -0.5764 -0.4130 -2.7151 +36093TIP3 H218343 2.305 11.383 0.111 0.5087 -0.5206 -0.1335 +36094TIP3 OH218344 5.597 1.392 20.995 0.3012 -0.0052 -0.4332 +36094TIP3 H118345 5.568 1.309 21.032 -1.3667 0.8119 0.1730 +36094TIP3 H218346 5.685 1.373 20.960 -0.1419 -2.0696 -0.5504 +36095TIP3 OH218347 2.922 4.398 19.719 0.4084 0.0086 -0.0022 +36095TIP3 H118348 2.998 4.455 19.708 0.1348 0.5531 0.8275 +36095TIP3 H218349 2.924 4.340 19.643 1.7297 -0.0813 0.0790 +36096TIP3 OH218350 5.401 9.690 1.680 -0.0424 -0.2808 0.7048 +36096TIP3 H118351 5.434 9.606 1.647 -0.9327 0.0942 -1.3006 +36096TIP3 H218352 5.308 9.674 1.697 0.1591 -0.1433 1.9972 +36097TIP3 OH218353 0.753 8.126 3.841 0.1450 -0.1361 0.6652 +36097TIP3 H118354 0.841 8.094 3.860 -0.0798 -1.3203 -0.1977 +36097TIP3 H218355 0.724 8.075 3.765 -0.2475 2.1369 -0.8125 +36098TIP3 OH218356 3.455 10.285 20.777 0.0328 -0.6802 -0.2265 +36098TIP3 H118357 3.536 10.237 20.792 -0.0898 -0.5959 0.7393 +36098TIP3 H218358 3.474 10.340 20.701 0.3849 -1.7534 -0.9312 +36099TIP3 OH218359 10.844 5.449 22.033 0.5335 -0.3866 0.1908 +36099TIP3 H118360 10.766 5.394 22.040 0.5002 -1.0587 -3.5288 +36099TIP3 H218361 10.878 5.454 22.123 -2.9619 -1.1741 1.7331 +36100TIP3 OH218362 9.765 5.406 19.332 0.1374 -0.3810 -0.1466 +36100TIP3 H118363 9.839 5.370 19.282 -1.8671 -4.1671 -0.8250 +36100TIP3 H218364 9.693 5.346 19.312 -2.0145 0.6127 3.7509 +36101TIP3 OH218365 2.964 7.622 0.279 -0.6297 0.1252 0.2461 +36101TIP3 H118366 3.022 7.546 0.274 1.9670 1.8361 1.7944 +36101TIP3 H218367 2.903 7.601 0.349 -0.4947 -0.8590 0.0846 +36102TIP3 OH218368 4.774 3.112 21.712 -0.6698 1.1378 -0.0784 +36102TIP3 H118369 4.773 3.101 21.807 -1.6660 0.7121 -0.1229 +36102TIP3 H218370 4.689 3.077 21.683 0.5656 -1.0442 -1.3831 +36103TIP3 OH218371 8.618 10.462 1.519 0.2212 -0.0576 0.5848 +36103TIP3 H118372 8.609 10.417 1.603 -0.1935 -0.6744 0.2167 +36103TIP3 H218373 8.530 10.495 1.499 0.4752 0.7380 0.7487 +36104TIP3 OH218374 11.605 3.208 20.818 0.2159 -0.1908 0.3037 +36104TIP3 H118375 11.544 3.174 20.753 1.0829 1.2792 -1.3659 +36104TIP3 H218376 11.559 3.280 20.860 -0.3691 -1.1820 1.4422 +36105TIP3 OH218377 4.115 3.820 3.845 0.3287 -0.0102 0.2533 +36105TIP3 H118378 4.023 3.810 3.820 -0.0557 1.1322 1.1215 +36105TIP3 H218379 4.147 3.730 3.855 -0.6277 -0.4234 -0.2627 +36106TIP3 OH218380 1.785 9.941 21.444 -0.0253 0.1454 -0.1636 +36106TIP3 H118381 1.716 9.900 21.392 0.4805 0.0221 -0.7537 +36106TIP3 H218382 1.741 9.970 21.524 0.0221 -3.9260 1.5901 +36107TIP3 OH218383 5.141 6.474 1.524 0.3681 -0.0207 0.2620 +36107TIP3 H118384 5.091 6.554 1.539 2.6194 1.2036 1.8746 +36107TIP3 H218385 5.181 6.487 1.438 -1.5645 -0.7725 -0.7928 +36108TIP3 OH218386 9.518 4.773 2.663 0.6776 -0.3393 -0.8050 +36108TIP3 H118387 9.578 4.732 2.600 0.7351 -1.1769 -0.2150 +36108TIP3 H218388 9.431 4.764 2.622 0.4981 -2.3174 -0.0844 +36109TIP3 OH218389 2.226 4.033 22.233 -0.0021 -0.1936 -0.1265 +36109TIP3 H118390 2.284 3.976 22.283 0.6108 -0.0647 -0.6818 +36109TIP3 H218391 2.284 4.086 22.179 -0.6429 -0.2128 -0.8598 +36110TIP3 OH218392 11.281 2.919 22.047 0.2063 0.2600 -0.1506 +36110TIP3 H118393 11.269 3.013 22.055 -0.4340 0.1986 -0.3415 +36110TIP3 H218394 11.260 2.899 21.956 0.6087 -0.0271 -0.1844 +36111TIP3 OH218395 5.616 7.001 20.052 -0.4589 0.3155 -0.7359 +36111TIP3 H118396 5.680 6.930 20.042 0.3613 1.2480 -2.4784 +36111TIP3 H218397 5.534 6.964 20.021 -0.1959 -0.1191 -0.9218 +36112TIP3 OH218398 9.826 1.184 21.861 0.1816 0.2919 -0.1430 +36112TIP3 H118399 9.836 1.277 21.877 -1.1065 0.1928 1.4634 +36112TIP3 H218400 9.907 1.145 21.895 0.8986 0.8355 -1.1841 +36113TIP3 OH218401 5.144 4.318 19.194 0.2528 0.1603 -0.8225 +36113TIP3 H118402 5.224 4.363 19.219 0.3295 -0.9796 1.2704 +36113TIP3 H218403 5.160 4.226 19.216 -1.1527 -0.3005 -1.5848 +36114TIP3 OH218404 7.714 7.579 0.179 0.1937 0.6983 0.1816 +36114TIP3 H118405 7.783 7.640 0.154 -0.9861 1.2349 -1.9959 +36114TIP3 H218406 7.750 7.492 0.159 0.8827 0.8381 0.7737 +36115TIP3 OH218407 9.160 4.624 19.946 -0.1391 0.0705 0.1056 +36115TIP3 H118408 9.253 4.647 19.952 -0.5452 1.5871 1.1011 +36115TIP3 H218409 9.141 4.584 20.031 -0.7687 1.3199 0.5763 +36116TIP3 OH218410 2.294 5.565 22.253 0.5577 -0.2489 0.4442 +36116TIP3 H118411 2.276 5.649 22.294 1.8742 0.7789 -0.9816 +36116TIP3 H218412 2.328 5.510 22.324 2.0160 1.2113 0.9320 +36117TIP3 OH218413 7.300 4.293 0.686 -0.1502 0.1397 -0.4084 +36117TIP3 H118414 7.209 4.263 0.694 -0.1094 0.2280 0.4584 +36117TIP3 H218415 7.302 4.341 0.602 -0.3336 -1.7851 -1.5660 +36118TIP3 OH218416 5.068 8.227 2.362 0.0155 0.1633 0.8761 +36118TIP3 H118417 5.002 8.296 2.372 1.5160 2.0267 -1.0238 +36118TIP3 H218418 5.147 8.265 2.400 0.6252 -0.9683 0.7772 +36119TIP3 OH218419 2.666 10.956 21.274 -0.4990 0.5582 -0.1558 +36119TIP3 H118420 2.656 10.919 21.186 -3.5450 -0.6689 0.5783 +36119TIP3 H218421 2.653 10.882 21.333 -0.0117 1.6272 1.3487 +36120TIP3 OH218422 5.629 3.198 20.466 0.1690 0.0426 -0.4577 +36120TIP3 H118423 5.599 3.176 20.378 1.5563 -0.8556 -0.7393 +36120TIP3 H218424 5.635 3.114 20.511 -0.6157 0.5035 0.5430 +36121TIP3 OH218425 8.952 1.854 21.414 0.1251 -0.3011 -0.2319 +36121TIP3 H118426 8.894 1.929 21.427 -1.9019 -1.3489 -2.3277 +36121TIP3 H218427 8.901 1.779 21.447 2.0183 -0.8558 1.6459 +36122TIP3 OH218428 3.358 0.498 0.985 -0.2749 -0.2822 0.2927 +36122TIP3 H118429 3.437 0.498 1.040 -0.4271 1.8792 0.6113 +36122TIP3 H218430 3.296 0.442 1.032 0.2468 -0.0240 1.3210 +36123TIP3 OH218431 3.825 2.681 3.745 -0.4643 0.3542 -0.2446 +36123TIP3 H118432 3.899 2.620 3.753 -1.8300 -1.3640 -0.1317 +36123TIP3 H218433 3.768 2.658 3.818 -0.9375 1.9430 -0.0855 +36124TIP3 OH218434 6.245 3.432 1.117 0.1993 -0.3618 0.0512 +36124TIP3 H118435 6.219 3.432 1.025 1.0731 2.1997 -0.2804 +36124TIP3 H218436 6.166 3.456 1.165 -0.0255 -0.7663 -0.1158 +36125TIP3 OH218437 7.031 9.337 19.039 -0.1781 -0.3109 0.5101 +36125TIP3 H118438 7.098 9.357 18.973 0.4760 0.8640 1.4934 +36125TIP3 H218439 6.966 9.406 19.028 -0.4612 -0.5622 0.5973 +36126TIP3 OH218440 6.278 8.202 22.468 -0.7814 -0.2508 -0.5125 +36126TIP3 H118441 6.280 8.243 22.381 0.3182 -2.1471 -1.4428 +36126TIP3 H218442 6.189 8.216 22.499 -0.5556 2.6001 -0.8327 +36127TIP3 OH218443 4.565 4.151 21.298 -0.2763 0.0089 0.3142 +36127TIP3 H118444 4.584 4.236 21.337 -0.9526 0.4037 -0.2118 +36127TIP3 H218445 4.508 4.170 21.224 0.5434 -0.7726 -0.5605 +36128TIP3 OH218446 1.714 8.704 22.148 0.1801 0.2533 0.4015 +36128TIP3 H118447 1.672 8.769 22.092 0.4365 1.9449 2.0896 +36128TIP3 H218448 1.763 8.648 22.087 -1.3776 0.5950 -1.2376 +36129TIP3 OH218449 6.148 6.355 1.344 0.6475 0.1156 0.0320 +36129TIP3 H118450 6.205 6.298 1.293 2.3805 0.2088 1.7479 +36129TIP3 H218451 6.207 6.421 1.382 -0.4036 -0.2911 2.5981 +36130TIP3 OH218452 10.052 8.812 1.973 -0.1569 0.5914 -0.1972 +36130TIP3 H118453 10.029 8.777 1.887 -1.3851 -2.3417 1.1778 +36130TIP3 H218454 9.979 8.869 1.996 -0.7393 -0.0723 -0.3638 +36131TIP3 OH218455 9.399 2.456 1.071 -0.2559 0.4901 0.6182 +36131TIP3 H118456 9.396 2.415 0.984 1.0133 1.8532 -0.1191 +36131TIP3 H218457 9.489 2.487 1.079 -0.4053 0.5516 2.3700 +36132TIP3 OH218458 0.261 6.536 0.782 -0.0438 0.2500 -0.3195 +36132TIP3 H118459 0.263 6.550 0.877 -0.7658 0.8428 -0.3810 +36132TIP3 H218460 0.172 6.504 0.764 0.1906 -0.1751 -0.7589 +36133TIP3 OH218461 0.648 0.698 19.580 0.3544 0.4270 -0.0903 +36133TIP3 H118462 0.654 0.603 19.585 -1.9133 0.2166 -0.0418 +36133TIP3 H218463 0.594 0.715 19.502 -2.2667 1.4242 1.7882 +36134TIP3 OH218464 6.989 11.337 3.170 -0.0275 0.0375 0.1621 +36134TIP3 H118465 6.950 11.421 3.191 1.1769 0.0926 2.4061 +36134TIP3 H218466 6.934 11.272 3.214 1.2456 -0.0062 1.8048 +36135TIP3 OH218467 11.343 6.824 1.246 -0.0315 0.2133 0.3292 +36135TIP3 H118468 11.332 6.781 1.331 0.0177 -1.0867 -0.3020 +36135TIP3 H218469 11.426 6.871 1.253 1.3882 -2.1208 0.1072 +36136TIP3 OH218470 1.730 11.017 0.426 -0.0823 -0.3274 -0.1229 +36136TIP3 H118471 1.709 11.081 0.357 0.5487 -0.1837 -0.1916 +36136TIP3 H218472 1.823 10.998 0.413 -0.1429 -0.8776 0.2199 +36137TIP3 OH218473 4.737 9.591 21.388 -0.0068 -0.0790 -0.6808 +36137TIP3 H118474 4.674 9.664 21.390 -1.9450 -1.5289 -2.9605 +36137TIP3 H218475 4.698 9.525 21.445 0.6282 -0.1428 -0.3202 +36138TIP3 OH218476 5.207 2.417 19.399 -0.6428 0.9095 0.3966 +36138TIP3 H118477 5.207 2.442 19.307 0.6516 1.3785 0.5051 +36138TIP3 H218478 5.164 2.331 19.401 0.8808 0.0540 -0.9012 +36139TIP3 OH218479 10.755 4.974 22.439 0.3344 0.0764 -0.3789 +36139TIP3 H118480 10.677 5.022 22.467 0.7711 0.2207 0.6374 +36139TIP3 H218481 10.794 5.028 22.371 0.9033 1.2821 0.8443 +36140TIP3 OH218482 0.905 5.987 0.490 0.0826 0.2508 -0.0262 +36140TIP3 H118483 0.845 6.061 0.483 1.5602 1.3277 -3.0987 +36140TIP3 H218484 0.882 5.946 0.573 -6.9829 -1.3749 -2.0863 +36141TIP3 OH218485 9.528 7.047 1.958 -0.6133 0.2568 -0.2700 +36141TIP3 H118486 9.599 7.100 1.994 -0.8843 0.2680 0.2567 +36141TIP3 H218487 9.559 6.957 1.969 -1.3824 0.1753 1.5284 +36142TIP3 OH218488 6.430 10.333 2.704 0.1874 -0.2706 0.3696 +36142TIP3 H118489 6.354 10.293 2.663 0.6836 -0.9352 0.0788 +36142TIP3 H218490 6.399 10.358 2.791 -0.5627 0.1481 -0.0083 +36143TIP3 OH218491 6.110 7.476 3.804 -0.4508 -0.1062 0.7960 +36143TIP3 H118492 6.205 7.477 3.813 -0.5586 -0.4823 2.1353 +36143TIP3 H218493 6.081 7.406 3.862 -1.4251 -1.2466 -0.9842 +36144TIP3 OH218494 4.813 5.417 20.206 -0.7389 0.0497 -0.5627 +36144TIP3 H118495 4.780 5.375 20.285 -0.9381 1.0644 -0.0867 +36144TIP3 H218496 4.874 5.354 20.169 -0.1881 -0.2082 0.7276 +36145TIP3 OH218497 10.432 9.904 1.734 0.0426 0.2743 -0.0592 +36145TIP3 H118498 10.427 9.824 1.788 -1.1430 -0.8281 -1.7135 +36145TIP3 H218499 10.483 9.965 1.787 0.1002 -1.2205 1.7165 +36146TIP3 OH218500 9.458 4.434 19.710 0.4572 -0.3005 0.2211 +36146TIP3 H118501 9.506 4.435 19.793 0.9016 1.2406 -0.0238 +36146TIP3 H218502 9.383 4.377 19.727 1.1384 -0.9150 1.3224 +36147TIP3 OH218503 7.345 3.643 2.658 0.1739 -0.1715 -0.1612 +36147TIP3 H118504 7.383 3.672 2.576 -1.6885 -1.6755 -1.6522 +36147TIP3 H218505 7.290 3.716 2.687 0.1775 0.0533 -0.7174 +36148TIP3 OH218506 5.590 4.141 19.744 0.1514 -0.7188 -0.0923 +36148TIP3 H118507 5.673 4.096 19.727 1.3514 0.9579 1.0220 +36148TIP3 H218508 5.595 4.221 19.692 -0.3868 -0.1972 0.6362 +36149TIP3 OH218509 3.506 5.805 20.495 0.3740 0.1118 0.4729 +36149TIP3 H118510 3.510 5.850 20.410 0.6338 -1.3529 -0.3388 +36149TIP3 H218511 3.551 5.863 20.556 -0.6054 1.6054 -0.1936 +36150TIP3 OH218512 5.966 5.195 0.262 -0.0996 0.2691 0.1757 +36150TIP3 H118513 6.021 5.235 0.328 0.8028 0.0981 -0.4575 +36150TIP3 H218514 6.009 5.112 0.240 -0.6515 0.0859 -0.2674 +36151TIP3 OH218515 2.094 7.594 19.691 0.7898 -0.1793 0.4964 +36151TIP3 H118516 2.098 7.540 19.613 -0.5205 1.6766 -0.9496 +36151TIP3 H218517 2.050 7.539 19.756 -0.5574 -0.8690 -0.9338 +36152TIP3 OH218518 2.755 0.193 1.983 -0.0745 -0.1682 -0.1663 +36152TIP3 H118519 2.743 0.273 2.035 0.6758 0.0459 -0.3129 +36152TIP3 H218520 2.848 0.192 1.963 -0.1357 -0.9326 -0.4160 +36153TIP3 OH218521 1.636 10.188 3.375 0.1069 0.1032 0.0965 +36153TIP3 H118522 1.670 10.100 3.395 0.4679 0.4823 1.2197 +36153TIP3 H218523 1.555 10.194 3.425 0.0319 0.3823 -0.0566 +36154TIP3 OH218524 7.371 10.655 20.991 0.1839 -0.2507 -1.1385 +36154TIP3 H118525 7.355 10.561 20.982 2.8658 -0.8754 -0.3623 +36154TIP3 H218526 7.377 10.670 21.086 3.1519 -0.0754 -1.2467 +36155TIP3 OH218527 8.095 3.382 18.518 0.0324 0.2520 0.0150 +36155TIP3 H118528 8.106 3.466 18.472 2.3659 -0.2311 -0.4181 +36155TIP3 H218529 8.003 3.359 18.503 0.3232 0.7609 -3.3615 +36156TIP3 OH218530 6.102 4.649 3.029 -0.5458 -0.5379 0.1262 +36156TIP3 H118531 6.155 4.668 2.951 0.1237 -2.0900 0.1482 +36156TIP3 H218532 6.135 4.709 3.096 1.2413 -1.4351 0.1303 +36157TIP3 OH218533 2.685 7.215 2.201 0.1605 -0.6306 -0.0160 +36157TIP3 H118534 2.704 7.214 2.295 -1.2377 1.2978 0.3552 +36157TIP3 H218535 2.733 7.291 2.168 0.5590 -1.2366 -0.8604 +36158TIP3 OH218536 7.823 1.375 1.711 0.3175 0.3531 -0.2575 +36158TIP3 H118537 7.793 1.354 1.799 0.5262 0.4699 -0.1596 +36158TIP3 H218538 7.919 1.375 1.717 0.3266 0.7736 -0.3888 +36159TIP3 OH218539 7.028 11.043 20.690 0.1776 -0.3283 0.0087 +36159TIP3 H118540 6.967 11.020 20.620 -0.2608 3.1677 -0.9798 +36159TIP3 H218541 6.994 10.998 20.767 -1.9543 -0.8345 -1.1493 +36160TIP3 OH218542 0.818 8.336 0.793 0.3497 -0.4173 0.6281 +36160TIP3 H118543 0.726 8.355 0.776 0.8235 0.4848 -1.1524 +36160TIP3 H218544 0.832 8.367 0.882 -1.5803 -2.7131 1.8600 +36161TIP3 OH218545 3.325 6.504 20.051 0.2888 0.1661 -0.1823 +36161TIP3 H118546 3.405 6.555 20.042 -0.3352 1.1800 -0.2017 +36161TIP3 H218547 3.334 6.460 20.136 1.6404 -1.1885 -0.9771 +36162TIP3 OH218548 4.879 8.549 20.313 -0.2370 0.4931 0.7509 +36162TIP3 H118549 4.788 8.576 20.307 -0.3223 0.2840 1.1130 +36162TIP3 H218550 4.889 8.484 20.243 -0.8616 -0.8632 1.8584 +36163TIP3 OH218551 2.391 9.551 20.061 0.1714 -0.1767 0.3736 +36163TIP3 H118552 2.333 9.549 19.985 -1.1335 -0.4279 1.3542 +36163TIP3 H218553 2.379 9.466 20.103 0.5946 0.1008 1.0680 +36164TIP3 OH218554 2.999 3.654 19.835 -0.2690 -0.2467 -0.0094 +36164TIP3 H118555 3.066 3.714 19.868 -1.2717 0.4538 0.8346 +36164TIP3 H218556 2.925 3.667 19.895 -1.9458 0.5766 -2.1586 +36165TIP3 OH218557 7.301 2.871 18.939 -0.4284 0.2642 -0.6897 +36165TIP3 H118558 7.258 2.793 18.973 -1.7373 -0.1450 -3.0590 +36165TIP3 H218559 7.387 2.871 18.980 -0.6326 -2.0873 -0.1431 +36166TIP3 OH218560 4.252 0.163 2.098 0.8957 -0.2316 -0.1869 +36166TIP3 H118561 4.167 0.119 2.090 0.9410 -0.3355 -0.1086 +36166TIP3 H218562 4.270 0.196 2.010 0.4166 0.4628 -0.0400 +36167TIP3 OH218563 10.401 1.128 2.865 -0.3625 -0.2560 0.1519 +36167TIP3 H118564 10.359 1.213 2.852 -0.7609 -0.5430 -0.5011 +36167TIP3 H218565 10.342 1.082 2.925 -1.1939 -0.7864 -1.0338 +36168TIP3 OH218566 1.476 8.059 22.353 0.1021 0.3439 -0.4168 +36168TIP3 H118567 1.474 7.969 22.387 1.1326 0.7756 0.8529 +36168TIP3 H218568 1.514 8.050 22.265 1.7629 -0.3185 0.3138 +36169TIP3 OH218569 8.600 1.914 21.798 -0.2535 0.6351 -0.4018 +36169TIP3 H118570 8.609 1.898 21.704 -0.2632 -1.6181 -0.0755 +36169TIP3 H218571 8.506 1.905 21.815 -0.0844 -0.4899 0.0302 +36170TIP3 OH218572 4.239 0.278 21.269 -0.0281 0.1909 -0.0988 +36170TIP3 H118573 4.188 0.234 21.201 1.5814 0.4368 -1.5283 +36170TIP3 H218574 4.330 0.259 21.246 0.6882 2.9841 0.0919 +36171TIP3 OH218575 10.492 5.669 20.770 -0.3531 0.5070 -0.1736 +36171TIP3 H118576 10.436 5.687 20.695 -0.2459 -0.0483 -0.3886 +36171TIP3 H218577 10.434 5.628 20.834 -0.3357 0.5264 -0.1458 +36172TIP3 OH218578 3.457 2.546 18.795 0.0918 0.5355 0.0680 +36172TIP3 H118579 3.526 2.485 18.766 0.2115 -0.8894 2.9897 +36172TIP3 H218580 3.459 2.616 18.730 2.9143 -0.4427 -1.0996 +36173TIP3 OH218581 2.960 2.754 19.658 0.1239 1.0669 -0.2775 +36173TIP3 H118582 2.986 2.767 19.749 -0.8644 -0.1988 0.2265 +36173TIP3 H218583 3.009 2.677 19.630 -0.6635 0.5552 -0.3076 +36174TIP3 OH218584 7.843 2.918 2.324 -0.2558 0.0932 0.3304 +36174TIP3 H118585 7.851 2.874 2.239 1.9156 1.7353 -0.3767 +36174TIP3 H218586 7.931 2.918 2.360 -0.5787 2.0218 1.2342 +36175TIP3 OH218587 0.493 7.122 1.298 -0.7056 0.1857 -0.5943 +36175TIP3 H118588 0.438 7.182 1.349 -0.2283 -0.4887 0.7726 +36175TIP3 H218589 0.502 7.044 1.353 -0.1772 -0.5938 -1.7349 +36176TIP3 OH218590 0.025 7.641 3.209 0.2028 0.2981 0.0160 +36176TIP3 H118591 0.004 7.637 3.116 0.7409 -0.9621 -0.0763 +36176TIP3 H218592 0.096 7.705 3.215 1.0212 -0.5121 -0.6391 +36177TIP3 OH218593 5.449 2.405 19.520 0.2226 -0.0582 -0.4325 +36177TIP3 H118594 5.361 2.419 19.484 0.5844 1.3716 -0.8360 +36177TIP3 H218595 5.436 2.401 19.614 -0.2652 0.1851 -0.4847 +36178TIP3 OH218596 5.178 5.152 21.871 -0.3178 -0.2092 -0.0940 +36178TIP3 H118597 5.227 5.095 21.811 0.1963 -0.4043 0.4969 +36178TIP3 H218598 5.130 5.212 21.814 -3.5940 -3.3006 -0.9807 +36179TIP3 OH218599 1.131 4.840 2.199 -0.0802 0.1853 -0.2948 +36179TIP3 H118600 1.208 4.786 2.184 -0.6427 -0.8890 0.5304 +36179TIP3 H218601 1.137 4.910 2.133 -0.1190 -1.7351 -2.4460 +36180TIP3 OH218602 6.017 1.324 3.679 -0.4908 0.0052 -0.2497 +36180TIP3 H118603 5.979 1.394 3.731 -1.5863 -0.8706 0.1705 +36180TIP3 H218604 6.003 1.351 3.588 1.7165 1.6928 -0.1900 +36181TIP3 OH218605 7.560 6.912 1.931 0.6204 -0.1058 0.8783 +36181TIP3 H118606 7.497 6.934 1.863 3.1923 -0.0469 -1.7032 +36181TIP3 H218607 7.591 6.996 1.964 -0.1112 -0.1342 1.6957 +36182TIP3 OH218608 9.073 3.124 19.476 -0.9199 0.4782 0.2821 +36182TIP3 H118609 9.118 3.204 19.503 0.1087 -0.6893 2.3412 +36182TIP3 H218610 9.141 3.057 19.476 -1.7091 -0.3816 -1.6178 +36183TIP3 OH218611 3.597 3.916 21.293 0.6559 -0.1432 -0.2324 +36183TIP3 H118612 3.603 3.859 21.217 1.3715 -1.0774 0.5048 +36183TIP3 H218613 3.570 3.858 21.365 -1.9947 1.0615 -0.1313 +36184TIP3 OH218614 4.389 0.562 20.234 0.2282 -0.4758 -0.0258 +36184TIP3 H118615 4.374 0.472 20.205 0.1568 -0.1817 -0.9358 +36184TIP3 H218616 4.307 0.608 20.215 0.2776 -0.2077 0.3940 +36185TIP3 OH218617 7.449 3.833 0.288 -0.3317 1.0944 -0.1248 +36185TIP3 H118618 7.440 3.741 0.265 0.9339 0.4926 1.5951 +36185TIP3 H218619 7.376 3.876 0.244 -0.3212 -0.5425 -1.8292 +36186TIP3 OH218620 6.894 2.515 19.652 0.4649 0.0920 0.1361 +36186TIP3 H118621 6.832 2.448 19.622 1.5462 0.3947 -3.1352 +36186TIP3 H218622 6.843 2.596 19.653 0.1997 -0.0733 0.0243 +36187TIP3 OH218623 9.083 8.338 21.307 0.1062 -0.0220 0.3136 +36187TIP3 H118624 9.036 8.256 21.320 -0.0193 -0.5503 -2.6973 +36187TIP3 H218625 9.066 8.362 21.216 2.9932 1.4818 0.0257 +36188TIP3 OH218626 5.725 0.580 0.173 0.5183 -0.1521 0.2117 +36188TIP3 H118627 5.805 0.532 0.195 0.4898 0.6904 2.4493 +36188TIP3 H218628 5.673 0.577 0.253 0.6851 3.8330 0.6656 +36189TIP3 OH218629 0.868 8.635 19.658 0.1926 -0.2313 0.0108 +36189TIP3 H118630 0.939 8.573 19.638 -0.2479 -0.6644 -0.2332 +36189TIP3 H218631 0.896 8.717 19.619 0.1567 -0.6208 -0.8598 +36190TIP3 OH218632 8.923 9.248 0.540 -0.2755 -0.6552 -0.3404 +36190TIP3 H118633 8.933 9.164 0.494 -1.2206 -0.5532 -0.7659 +36190TIP3 H218634 8.879 9.225 0.622 0.8822 -0.7614 0.2713 +36191TIP3 OH218635 7.197 5.588 19.743 -0.0199 -0.3053 -0.4098 +36191TIP3 H118636 7.237 5.506 19.713 -0.8225 -0.8883 0.1071 +36191TIP3 H218637 7.211 5.588 19.838 -0.6356 -0.1807 -0.3188 +36192TIP3 OH218638 4.209 2.279 18.944 0.6684 -0.2107 -0.0920 +36192TIP3 H118639 4.150 2.222 18.992 0.4148 -0.3108 -0.5156 +36192TIP3 H218640 4.280 2.222 18.916 0.3162 -0.3665 -0.6840 +36193TIP3 OH218641 7.894 1.143 21.703 0.1649 0.5751 1.3288 +36193TIP3 H118642 7.806 1.151 21.666 -0.0828 1.5564 2.0858 +36193TIP3 H218643 7.883 1.087 21.780 0.8210 -2.1759 -0.4236 +36194TIP3 OH218644 9.331 7.601 20.767 -0.2685 -0.1962 -0.2144 +36194TIP3 H118645 9.299 7.655 20.839 0.4828 -0.0369 0.0089 +36194TIP3 H218646 9.418 7.637 20.747 -0.4557 -0.2598 -1.1681 +36195TIP3 OH218647 0.330 3.833 3.631 0.0829 -0.2899 0.1290 +36195TIP3 H118648 0.266 3.869 3.693 1.4019 0.2439 1.2050 +36195TIP3 H218649 0.349 3.745 3.665 0.9592 0.0803 0.5943 +36196TIP3 OH218650 7.650 3.535 19.836 -0.0892 0.1582 0.2525 +36196TIP3 H118651 7.736 3.571 19.817 0.5014 -1.7326 -0.9427 +36196TIP3 H218652 7.604 3.605 19.882 1.5410 1.7601 -0.4441 +36197TIP3 OH218653 2.740 0.311 20.299 -0.3171 0.1029 0.7528 +36197TIP3 H118654 2.690 0.392 20.312 -0.0106 0.1979 1.3951 +36197TIP3 H218655 2.692 0.246 20.351 -0.0181 0.0952 1.0188 +36198TIP3 OH218656 8.182 3.318 21.299 0.0972 0.6607 -0.6910 +36198TIP3 H118657 8.162 3.248 21.362 1.5713 -0.1045 -1.0402 +36198TIP3 H218658 8.096 3.346 21.267 -0.5433 -0.8956 -0.4405 +36199TIP3 OH218659 5.309 4.370 22.025 0.4213 -0.2870 0.1556 +36199TIP3 H118660 5.260 4.289 22.036 -0.3581 0.3761 1.8260 +36199TIP3 H218661 5.355 4.359 21.942 -0.3918 -2.0489 -0.0976 +36200TIP3 OH218662 4.312 3.778 19.638 -0.2538 -0.0127 -0.4255 +36200TIP3 H118663 4.277 3.818 19.559 0.4325 0.1076 -0.6753 +36200TIP3 H218664 4.399 3.816 19.648 -0.7130 0.7280 0.9477 +36201TIP3 OH218665 1.413 1.995 0.283 -0.1563 0.2069 -0.7825 +36201TIP3 H118666 1.505 2.009 0.258 0.4872 -2.7463 -0.3919 +36201TIP3 H218667 1.364 2.048 0.221 1.7713 1.0679 -1.6737 +36202TIP3 OH218668 7.050 5.159 21.619 0.2283 -0.2008 -0.0615 +36202TIP3 H118669 7.137 5.142 21.656 1.3561 0.6902 -2.1335 +36202TIP3 H218670 7.029 5.249 21.647 0.2109 -0.2284 0.0127 +36203TIP3 OH218671 5.181 1.575 19.099 -0.6024 -0.0870 0.2831 +36203TIP3 H118672 5.097 1.529 19.101 -0.1163 -1.0554 -0.6187 +36203TIP3 H218673 5.196 1.592 19.006 1.3277 -2.1003 0.1573 +36204TIP3 OH218674 4.996 3.993 0.724 0.3794 0.6121 -0.2170 +36204TIP3 H118675 4.982 4.027 0.635 -0.6781 2.8433 0.7109 +36204TIP3 H218676 5.075 4.037 0.754 1.0445 -0.5524 -0.2082 +36205TIP3 OH218677 4.837 5.434 3.522 -0.0780 -0.0019 -0.4018 +36205TIP3 H118678 4.909 5.434 3.586 -0.0696 -1.8555 -0.3369 +36205TIP3 H218679 4.879 5.405 3.440 -0.7297 -1.1944 -0.3399 +36206TIP3 OH218680 6.064 7.309 2.760 -0.2124 -0.2892 0.6043 +36206TIP3 H118681 6.055 7.214 2.754 0.8257 -0.3990 0.6192 +36206TIP3 H218682 6.014 7.342 2.685 1.3776 -0.9711 -0.8077 +36207TIP3 OH218683 5.944 3.372 18.774 -0.2083 0.5160 -0.0758 +36207TIP3 H118684 5.959 3.322 18.855 1.1858 -1.5938 -1.5479 +36207TIP3 H218685 5.871 3.327 18.732 -0.5599 1.2636 -0.2802 +36208TIP3 OH218686 5.422 2.345 18.955 0.2200 0.1756 0.3106 +36208TIP3 H118687 5.443 2.253 18.943 -0.6123 -0.2712 2.0323 +36208TIP3 H218688 5.505 2.391 18.943 0.5039 -0.6864 -1.3032 +36209TIP3 OH218689 5.420 2.681 20.414 -0.2177 -0.3396 -0.1099 +36209TIP3 H118690 5.473 2.656 20.338 0.3999 0.4428 0.0497 +36209TIP3 H218691 5.330 2.658 20.390 -0.0326 -0.0796 -1.0850 +36210TIP3 OH218692 9.653 8.717 0.657 -0.1311 -0.5410 0.5419 +36210TIP3 H118693 9.618 8.795 0.614 1.3062 0.0464 0.3452 +36210TIP3 H218694 9.578 8.659 0.668 -1.2725 0.9340 0.8534 +36211TIP3 OH218695 1.097 0.948 1.019 0.2026 0.5301 -0.2637 +36211TIP3 H118696 1.009 0.986 1.028 0.6243 1.3171 0.7224 +36211TIP3 H218697 1.154 1.009 1.065 0.9523 -1.1384 1.1375 +36212TIP3 OH218698 7.161 1.873 19.646 0.2315 0.3199 -0.2090 +36212TIP3 H118699 7.140 1.882 19.553 -0.1550 1.8065 -0.0126 +36212TIP3 H218700 7.078 1.851 19.687 0.1281 0.9326 -0.0760 +36213TIP3 OH218701 9.507 8.615 19.902 -0.0273 0.6625 0.2223 +36213TIP3 H118702 9.459 8.623 19.984 1.8589 1.3997 1.3269 +36213TIP3 H218703 9.467 8.679 19.844 -1.2149 0.3249 0.6390 +36214TIP3 OH218704 0.852 10.948 1.299 0.3704 -0.0034 0.0222 +36214TIP3 H118705 0.881 10.996 1.376 -0.5340 -0.2145 0.4992 +36214TIP3 H218706 0.875 11.005 1.225 -1.3619 1.5242 0.6202 +36215TIP3 OH218707 9.960 10.616 2.474 0.6933 -0.2393 -0.3984 +36215TIP3 H118708 9.970 10.702 2.432 -1.9144 -0.1519 -0.9955 +36215TIP3 H218709 9.893 10.629 2.541 0.8871 -1.6245 0.1015 +36216TIP3 OH218710 4.856 2.524 2.105 -0.1959 0.9045 0.0340 +36216TIP3 H118711 4.886 2.594 2.164 -1.4734 1.0023 0.5886 +36216TIP3 H218712 4.831 2.452 2.164 -2.5864 1.4131 -0.2565 +36217TIP3 OH218713 6.856 3.110 22.232 -0.0746 0.1682 -0.2089 +36217TIP3 H118714 6.895 3.116 22.320 -0.4010 0.4195 -0.0791 +36217TIP3 H218715 6.763 3.125 22.247 -0.2407 -0.5561 -0.5017 +36218TIP3 OH218716 0.433 2.005 21.754 0.4197 0.1074 0.7072 +36218TIP3 H118717 0.401 2.027 21.667 0.6346 -0.9159 0.3550 +36218TIP3 H218718 0.398 1.917 21.771 0.2633 0.3501 1.7104 +36219TIP3 OH218719 2.956 0.707 0.810 0.2905 -0.4296 -0.4944 +36219TIP3 H118720 2.998 0.781 0.766 0.7934 0.6484 1.6961 +36219TIP3 H218721 2.864 0.711 0.782 0.4477 0.6179 -0.9008 +36220TIP3 OH218722 0.568 0.097 21.475 0.0810 0.4675 -0.4943 +36220TIP3 H118723 0.579 0.010 21.514 -1.3862 1.5591 2.6485 +36220TIP3 H218724 0.610 0.156 21.537 -1.0577 2.2035 -1.3184 +36221TIP3 OH218725 1.534 -0.020 19.584 -0.3190 0.2716 -0.1322 +36221TIP3 H118726 1.448 0.005 19.617 0.1773 -0.9301 2.3123 +36221TIP3 H218727 1.592 0.050 19.613 0.0098 -0.4428 0.9705 +36222TIP3 OH218728 6.722 9.061 21.725 0.0274 0.1938 0.4394 +36222TIP3 H118729 6.691 9.075 21.635 -1.2801 2.7804 1.2066 +36222TIP3 H218730 6.652 9.097 21.780 1.4555 -0.0089 2.4839 +36223TIP3 OH218731 8.059 6.277 21.275 0.0257 -0.1929 0.1843 +36223TIP3 H118732 8.052 6.338 21.348 2.1089 -0.1916 0.4481 +36223TIP3 H218733 8.066 6.333 21.198 0.8570 -0.1126 0.3133 +36224TIP3 OH218734 8.025 9.180 20.625 0.1239 0.0738 0.5418 +36224TIP3 H118735 7.930 9.174 20.618 0.1245 0.3849 0.1823 +36224TIP3 H218736 8.052 9.097 20.664 -0.3807 0.4125 1.6521 +36225TIP3 OH218737 3.494 9.145 2.336 0.4247 -0.0151 0.2749 +36225TIP3 H118738 3.457 9.214 2.392 1.6723 0.5516 0.4372 +36225TIP3 H218739 3.570 9.186 2.295 0.1063 -0.7367 -1.0891 +36226TIP3 OH218740 11.389 5.235 1.241 0.6224 -0.0384 0.4100 +36226TIP3 H118741 11.408 5.325 1.265 -1.1479 0.4849 0.0063 +36226TIP3 H218742 11.299 5.220 1.273 -0.0618 -0.8117 -1.6940 +36227TIP3 OH218743 2.402 3.315 1.716 0.1508 0.2878 -0.1811 +36227TIP3 H118744 2.336 3.291 1.781 0.7094 -1.2392 -0.1291 +36227TIP3 H218745 2.478 3.341 1.769 0.4875 -0.6077 -0.2224 +36228TIP3 OH218746 9.557 4.116 3.251 0.0240 -0.0682 -0.1500 +36228TIP3 H118747 9.624 4.170 3.293 0.2020 -0.9120 0.6935 +36228TIP3 H218748 9.540 4.159 3.167 1.1611 0.5032 -0.1047 +36229TIP3 OH218749 4.867 2.748 18.972 -0.0539 0.5021 0.6811 +36229TIP3 H118750 4.875 2.657 19.001 1.8461 0.4424 0.1095 +36229TIP3 H218751 4.918 2.752 18.891 1.0655 2.3670 1.4224 +36230TIP3 OH218752 7.303 5.087 0.809 -0.0317 -0.5813 -0.2446 +36230TIP3 H118753 7.330 5.035 0.885 -0.3278 -1.6578 -0.8419 +36230TIP3 H218754 7.214 5.114 0.829 -0.5004 -1.7530 -0.6173 +36231TIP3 OH218755 9.080 1.108 1.846 0.2012 -0.0287 0.5708 +36231TIP3 H118756 9.159 1.062 1.816 -0.0253 -0.7648 1.0590 +36231TIP3 H218757 9.112 1.190 1.883 0.6807 -0.0471 0.1971 +36232TIP3 OH218758 1.920 0.877 18.862 -0.2642 -0.5803 0.3304 +36232TIP3 H118759 1.871 0.904 18.939 -1.3465 -3.0618 0.5778 +36232TIP3 H218760 1.862 0.818 18.815 0.8564 -0.1400 -1.7351 +36233TIP3 OH218761 1.425 6.400 21.190 -0.4004 0.1298 0.0407 +36233TIP3 H118762 1.405 6.468 21.254 -0.7970 0.2463 -0.1989 +36233TIP3 H218763 1.417 6.318 21.238 -0.8245 0.2107 0.1105 +36234TIP3 OH218764 8.536 2.774 18.298 0.3632 0.3133 -0.3057 +36234TIP3 H118765 8.621 2.765 18.342 0.0816 -0.8707 0.0308 +36234TIP3 H218766 8.509 2.684 18.279 -1.3425 0.5845 0.6211 +36235TIP3 OH218767 7.968 2.045 3.408 -0.0989 -0.0465 0.4740 +36235TIP3 H118768 8.013 2.083 3.484 1.7938 0.4797 -0.8640 +36235TIP3 H218769 8.017 1.966 3.387 -1.0517 -0.5872 0.1910 +36236TIP3 OH218770 1.897 1.534 19.873 -0.1656 -0.0661 0.0184 +36236TIP3 H118771 1.907 1.451 19.920 0.3311 0.3008 0.5623 +36236TIP3 H218772 1.906 1.601 19.940 0.3944 0.4576 -0.5696 +36237TIP3 OH218773 6.202 4.897 20.657 0.1219 0.2527 0.0099 +36237TIP3 H118774 6.178 4.937 20.574 1.6878 -0.4571 -0.8403 +36237TIP3 H218775 6.269 4.832 20.634 0.8085 0.2338 1.8592 +36238TIP3 OH218776 1.264 7.949 19.821 0.2487 -0.0161 -0.1001 +36238TIP3 H118777 1.288 8.039 19.840 -0.2844 0.1043 0.0289 +36238TIP3 H218778 1.317 7.897 19.882 -1.3441 0.3600 1.6980 +36239TIP3 OH218779 5.055 9.777 22.303 0.1828 -0.4164 -0.6528 +36239TIP3 H118780 5.003 9.822 22.370 0.8107 0.4116 -0.7036 +36239TIP3 H218781 4.991 9.727 22.252 -0.2801 -1.3709 0.7764 +36240TIP3 OH218782 5.116 11.481 19.867 0.4084 -0.2951 0.5864 +36240TIP3 H118783 5.142 11.490 19.958 1.1358 -0.0093 0.3563 +36240TIP3 H218784 5.101 11.570 19.836 2.8140 -0.1385 -0.3118 +36241TIP3 OH218785 3.911 2.990 1.972 0.0594 0.4929 -0.1071 +36241TIP3 H118786 3.897 2.984 1.878 2.3257 0.2009 -0.4807 +36241TIP3 H218787 3.951 2.906 1.996 0.6143 1.0246 0.8920 +36242TIP3 OH218788 1.920 4.262 18.851 0.0187 0.2131 -0.1608 +36242TIP3 H118789 1.994 4.224 18.898 -0.1697 -1.0596 -0.8387 +36242TIP3 H218790 1.843 4.218 18.888 -0.0977 -1.1710 -1.9136 +36243TIP3 OH218791 9.595 11.063 3.325 -0.4939 0.2240 -0.5213 +36243TIP3 H118792 9.595 11.095 3.415 2.8179 -0.2775 -0.2427 +36243TIP3 H218793 9.656 10.989 3.325 -1.2129 -0.4706 -2.9773 +36244TIP3 OH218794 10.026 1.875 3.208 -0.0333 0.2499 -0.7091 +36244TIP3 H118795 10.116 1.886 3.236 0.5807 0.8312 -2.7526 +36244TIP3 H218796 9.982 1.955 3.237 -0.0344 -0.2218 0.6670 +36245TIP3 OH218797 2.581 4.439 20.073 -0.0749 -0.1039 0.7876 +36245TIP3 H118798 2.607 4.525 20.105 1.2453 -0.3923 0.5424 +36245TIP3 H218799 2.633 4.377 20.124 -0.6011 -0.7384 0.5737 +36246TIP3 OH218800 0.906 11.125 21.060 0.6698 -0.0492 0.0209 +36246TIP3 H118801 0.923 11.116 21.154 0.3456 -1.5821 -0.0407 +36246TIP3 H218802 0.841 11.057 21.041 0.8570 0.1296 -1.3431 +36247TIP3 OH218803 2.349 6.964 0.661 -0.1808 0.4972 0.1833 +36247TIP3 H118804 2.266 6.915 0.668 -0.1563 0.3703 -0.3729 +36247TIP3 H218805 2.354 7.014 0.743 -0.4430 -0.0645 0.5505 +36248TIP3 OH218806 11.503 0.392 20.338 0.6675 -0.3782 0.2706 +36248TIP3 H118807 11.550 0.332 20.397 3.6875 1.5713 0.0637 +36248TIP3 H218808 11.505 0.476 20.384 -2.4567 -0.0732 0.0405 +36249TIP3 OH218809 3.465 0.066 22.426 0.1212 -0.3274 0.2371 +36249TIP3 H118810 3.519 0.145 22.416 0.2558 -0.4267 0.1699 +36249TIP3 H218811 3.388 0.095 22.475 0.0582 -0.1040 0.0090 +36250TIP3 OH218812 10.498 9.249 3.449 0.2330 -0.2227 0.1507 +36250TIP3 H118813 10.476 9.215 3.362 -0.1501 1.6626 -0.5455 +36250TIP3 H218814 10.559 9.185 3.485 0.1839 -1.1935 -1.3870 +36251TIP3 OH218815 1.223 0.785 19.163 0.3640 -0.7053 -0.2076 +36251TIP3 H118816 1.297 0.746 19.210 1.9460 0.9560 -1.1861 +36251TIP3 H218817 1.159 0.806 19.231 1.5294 -0.6017 0.9024 +36252TIP3 OH218818 3.667 2.573 2.398 0.0060 -0.0637 0.7560 +36252TIP3 H118819 3.575 2.595 2.418 -0.0652 -0.5812 1.0233 +36252TIP3 H218820 3.695 2.641 2.337 -1.3123 -1.2562 -1.3196 +36253TIP3 OH218821 5.753 6.901 1.922 0.2071 -0.4161 -0.1736 +36253TIP3 H118822 5.757 6.874 1.830 -0.3693 -0.1619 -0.2727 +36253TIP3 H218823 5.779 6.993 1.922 -1.5535 0.1035 -0.3175 +36254TIP3 OH218824 5.367 4.800 21.147 -0.0348 0.2161 -0.3658 +36254TIP3 H118825 5.393 4.833 21.233 -2.1427 0.2810 0.2976 +36254TIP3 H218826 5.434 4.834 21.088 0.5136 1.6288 0.9797 +36255TIP3 OH218827 3.788 5.012 1.101 -0.0882 0.4565 0.2561 +36255TIP3 H118828 3.849 5.008 1.028 0.6432 0.7642 0.8451 +36255TIP3 H218829 3.730 5.085 1.080 0.0883 0.5119 -0.0356 +36256TIP3 OH218830 4.732 5.113 2.682 -0.1862 -0.0787 -0.4683 +36256TIP3 H118831 4.688 5.087 2.601 2.1987 -0.8588 -1.5988 +36256TIP3 H218832 4.804 5.169 2.654 1.8631 -1.8897 0.8790 +36257TIP3 OH218833 2.244 2.622 2.118 0.3553 0.5494 -0.2816 +36257TIP3 H118834 2.249 2.711 2.153 1.2329 1.5221 -2.6568 +36257TIP3 H218835 2.314 2.618 2.053 0.1439 -1.8048 -0.4588 +36258TIP3 OH218836 9.114 7.065 21.519 0.2589 -0.1829 -0.7817 +36258TIP3 H118837 9.085 7.057 21.428 -0.9033 1.0538 -0.5578 +36258TIP3 H218838 9.068 6.995 21.565 -0.1465 -0.0314 -0.9445 +36259TIP3 OH218839 6.517 7.307 19.133 -0.0708 0.2177 0.0243 +36259TIP3 H118840 6.557 7.389 19.104 0.1676 1.1343 2.6202 +36259TIP3 H218841 6.433 7.333 19.171 0.5491 -0.4960 2.0114 +36260TIP3 OH218842 1.789 5.952 19.820 0.0999 0.5329 0.4776 +36260TIP3 H118843 1.812 6.043 19.839 1.4219 0.3330 -0.0234 +36260TIP3 H218844 1.824 5.937 19.732 -1.8935 0.1123 -0.3079 +36261TIP3 OH218845 0.663 7.937 0.974 0.3964 -0.3901 0.2111 +36261TIP3 H118846 0.642 7.847 0.998 0.0904 -0.4202 -0.1688 +36261TIP3 H218847 0.743 7.930 0.921 1.0395 -0.3294 1.1364 +36262TIP3 OH218848 6.845 5.406 21.398 0.2529 0.2431 -0.2548 +36262TIP3 H118849 6.855 5.447 21.312 -0.9364 0.1984 -0.4366 +36262TIP3 H218850 6.866 5.314 21.384 1.6537 0.5219 -0.1310 +36263TIP3 OH218851 0.657 2.277 21.615 -0.1791 0.0842 -0.4055 +36263TIP3 H118852 0.659 2.208 21.681 -0.2943 1.5518 1.1884 +36263TIP3 H218853 0.747 2.310 21.612 -0.2330 0.1982 -0.8044 +36264TIP3 OH218854 8.294 0.078 19.142 0.0792 0.0987 0.0792 +36264TIP3 H118855 8.206 0.052 19.166 0.3393 0.7200 1.9425 +36264TIP3 H218856 8.316 0.024 19.066 -1.6612 -0.4893 -0.0497 +36265TIP3 OH218857 9.219 4.957 19.905 0.3450 -0.5459 0.0670 +36265TIP3 H118858 9.198 4.884 19.847 0.3767 -1.3758 1.0746 +36265TIP3 H218859 9.156 4.950 19.977 0.4479 0.3273 0.2569 +36266TIP3 OH218860 9.161 7.917 19.823 0.0846 0.0100 0.4235 +36266TIP3 H118861 9.128 7.834 19.788 -0.5601 1.2396 -2.1888 +36266TIP3 H218862 9.230 7.892 19.884 -1.4809 -2.4755 1.3461 +36267TIP3 OH218863 3.458 7.591 19.844 -0.6484 -0.0189 -0.0545 +36267TIP3 H118864 3.536 7.638 19.877 -1.7306 0.0569 2.7088 +36267TIP3 H218865 3.492 7.507 19.815 0.6797 0.6340 -0.4893 +36268TIP3 OH218866 1.094 0.142 1.629 0.0047 0.5364 0.4521 +36268TIP3 H118867 1.099 0.094 1.711 0.0129 0.6226 0.5030 +36268TIP3 H218868 1.001 0.144 1.607 -0.0169 0.6624 0.5499 +36269TIP3 OH218869 0.283 7.939 21.703 -0.1020 0.2497 0.0705 +36269TIP3 H118870 0.235 7.892 21.770 -3.4357 0.6682 -1.8159 +36269TIP3 H218871 0.226 8.012 21.679 0.9106 0.1652 -3.1074 +36270TIP3 OH218872 6.900 6.349 1.941 0.0081 0.7659 -0.4450 +36270TIP3 H118873 6.950 6.306 2.011 -2.1879 -0.7064 0.3417 +36270TIP3 H218874 6.938 6.315 1.860 -0.3502 -1.1755 0.1455 +36271TIP3 OH218875 2.308 9.553 1.264 0.0773 -0.0398 -0.1329 +36271TIP3 H118876 2.237 9.578 1.323 -0.2093 -1.6671 0.2530 +36271TIP3 H218877 2.337 9.636 1.225 -1.5149 0.7492 0.2685 +36272TIP3 OH218878 8.613 9.482 22.157 0.0210 0.5162 -0.6841 +36272TIP3 H118879 8.650 9.532 22.085 -0.2234 0.7209 -0.6707 +36272TIP3 H218880 8.532 9.445 22.122 0.8517 -0.9881 -1.1139 +36273TIP3 OH218881 5.347 0.682 2.305 -0.0085 0.1092 -0.2652 +36273TIP3 H118882 5.332 0.596 2.266 -0.1914 0.5579 -1.2188 +36273TIP3 H218883 5.410 0.724 2.246 0.3718 0.4905 0.4045 +36274TIP3 OH218884 5.137 1.177 19.982 -0.1014 -0.2459 0.3098 +36274TIP3 H118885 5.193 1.215 19.914 0.5533 0.0331 0.9910 +36274TIP3 H218886 5.048 1.200 19.954 0.1388 -0.2896 -0.5409 +36275TIP3 OH218887 4.983 3.955 20.622 -0.7433 0.0781 -0.3168 +36275TIP3 H118888 5.025 3.872 20.647 -0.0986 0.3558 -0.4563 +36275TIP3 H218889 4.926 3.932 20.549 0.9686 0.0914 -1.7151 +36276TIP3 OH218890 9.267 2.823 21.039 -0.0716 -0.3562 -0.8352 +36276TIP3 H118891 9.217 2.831 20.958 1.4391 2.6433 -1.5852 +36276TIP3 H218892 9.329 2.752 21.022 -0.7660 -0.7692 -1.7087 +36277TIP3 OH218893 7.243 7.461 20.629 0.7459 0.0416 -0.1301 +36277TIP3 H118894 7.213 7.393 20.568 0.9299 1.5218 -1.9518 +36277TIP3 H218895 7.290 7.412 20.697 -0.8848 -1.8191 -0.2421 +36278TIP3 OH218896 6.238 11.463 1.868 -0.1113 0.1149 -0.3304 +36278TIP3 H118897 6.209 11.441 1.779 -1.9628 1.0954 -0.0106 +36278TIP3 H218898 6.293 11.540 1.857 1.7933 -1.2583 -0.8578 +36279TIP3 OH218899 11.491 8.486 22.495 0.6095 0.0034 0.4918 +36279TIP3 H118900 11.461 8.495 22.405 -0.8517 -1.5138 0.7879 +36279TIP3 H218901 11.412 8.468 22.546 1.4274 0.6108 2.0665 +36280TIP3 OH218902 2.712 10.423 3.038 -0.7796 0.3522 -0.1988 +36280TIP3 H118903 2.795 10.395 2.998 0.0061 2.5251 -0.2683 +36280TIP3 H218904 2.648 10.360 3.008 -0.0401 1.2038 -4.1228 +36281TIP3 OH218905 5.475 6.373 3.101 -0.6671 -0.6289 -0.1155 +36281TIP3 H118906 5.510 6.290 3.133 -1.8114 -1.3951 -0.7479 +36281TIP3 H218907 5.549 6.433 3.102 0.6635 -2.1500 -1.3572 +36282TIP3 OH218908 11.013 4.288 18.597 0.4269 -0.0719 -0.2201 +36282TIP3 H118909 10.925 4.325 18.607 0.7586 0.5882 0.3766 +36282TIP3 H218910 11.064 4.358 18.556 1.5790 0.9866 2.7482 +36283TIP3 OH218911 3.901 1.212 22.279 -0.2183 0.1992 -0.0435 +36283TIP3 H118912 3.897 1.228 22.184 -1.6445 -1.0969 -0.2496 +36283TIP3 H218913 3.889 1.117 22.287 1.0199 0.1213 1.4088 +36284TIP3 OH218914 9.863 3.896 19.796 0.0389 -0.4376 -0.1708 +36284TIP3 H118915 9.919 3.961 19.838 -1.1184 1.3397 -1.2363 +36284TIP3 H218916 9.887 3.813 19.837 0.9932 0.7648 1.8484 +36285TIP3 OH218917 4.428 11.403 18.761 -0.2561 0.8287 0.0922 +36285TIP3 H118918 4.466 11.426 18.845 -1.6159 -0.0452 1.0014 +36285TIP3 H218919 4.434 11.307 18.758 -0.7122 0.8155 -0.5436 +36286TIP3 OH218920 2.260 1.611 20.574 -0.3155 -0.0227 0.0230 +36286TIP3 H118921 2.185 1.649 20.529 -0.9280 -0.2574 0.8042 +36286TIP3 H218922 2.314 1.686 20.600 -0.2405 0.1416 -0.6088 +36287TIP3 OH218923 10.978 7.163 1.364 -0.1040 -0.0835 -0.7996 +36287TIP3 H118924 10.900 7.120 1.398 0.4063 -1.4955 -1.3353 +36287TIP3 H218925 11.014 7.210 1.439 -1.9010 1.3233 -0.7381 +36288TIP3 OH218926 4.642 0.630 1.076 -0.6349 1.0583 0.1092 +36288TIP3 H118927 4.640 0.663 0.986 -2.2677 2.0242 0.4672 +36288TIP3 H218928 4.554 0.597 1.092 0.7601 -3.4302 -0.1052 +36289TIP3 OH218929 10.984 3.640 2.070 0.5352 0.7141 0.2427 +36289TIP3 H118930 10.927 3.629 1.994 1.3652 -1.6356 -0.1126 +36289TIP3 H218931 11.023 3.554 2.084 0.9523 1.2529 2.9337 +36290TIP3 OH218932 4.761 9.599 20.961 0.1019 0.2663 -0.1090 +36290TIP3 H118933 4.730 9.689 20.966 0.6455 0.5252 -1.0517 +36290TIP3 H218934 4.777 9.574 21.052 1.8217 1.8134 0.0792 +36291TIP3 OH218935 5.279 11.204 3.482 0.6361 0.1629 -0.7588 +36291TIP3 H118936 5.203 11.187 3.426 0.1201 1.9110 -0.6287 +36291TIP3 H218937 5.270 11.141 3.554 0.7434 -1.4043 -2.0462 +36292TIP3 OH218938 1.163 1.294 22.453 -0.2919 0.3654 0.1772 +36292TIP3 H118939 1.191 1.379 22.488 0.3487 1.0020 -1.7257 +36292TIP3 H218940 1.078 1.278 22.493 -1.0035 2.5276 -0.3247 +36293TIP3 OH218941 5.595 0.792 21.010 0.0005 -0.0825 0.3213 +36293TIP3 H118942 5.511 0.782 21.056 -0.5483 2.4050 0.0133 +36293TIP3 H218943 5.655 0.735 21.056 -1.1797 0.3124 2.4670 +36294TIP3 OH218944 7.632 10.777 1.005 0.3530 -0.0991 0.0153 +36294TIP3 H118945 7.545 10.737 0.996 0.6242 -0.6244 -0.3400 +36294TIP3 H218946 7.675 10.759 0.921 1.3952 -1.3138 0.7742 +36295TIP3 OH218947 10.980 4.130 21.890 0.2510 0.0984 -0.8619 +36295TIP3 H118948 10.889 4.151 21.866 0.1022 -1.2717 -1.6084 +36295TIP3 H218949 10.993 4.173 21.974 0.0161 3.1698 -2.2540 +36296TIP3 OH218950 11.161 2.847 22.393 -0.0814 0.2405 0.3616 +36296TIP3 H118951 11.250 2.883 22.395 0.7690 -1.7237 0.7373 +36296TIP3 H218952 11.158 2.793 22.314 -2.2757 3.2043 -1.7896 +36297TIP3 OH218953 8.347 9.469 21.297 0.3192 0.1848 -0.4240 +36297TIP3 H118954 8.399 9.520 21.235 -0.9424 0.3492 -1.3586 +36297TIP3 H218955 8.294 9.410 21.243 1.0810 -1.5314 0.5924 +36298TIP3 OH218956 0.912 5.580 2.719 -0.1628 0.3548 -0.6117 +36298TIP3 H118957 0.898 5.487 2.698 -0.9376 0.7494 -1.9048 +36298TIP3 H218958 0.993 5.580 2.769 -0.1962 -1.0389 -0.5005 +36299TIP3 OH218959 4.948 3.505 0.277 -1.2980 0.2265 0.3660 +36299TIP3 H118960 5.016 3.492 0.211 -2.1035 -0.9472 -0.2664 +36299TIP3 H218961 4.869 3.524 0.227 -1.8860 -0.4998 0.9875 +36300TIP3 OH218962 4.482 8.651 3.206 0.4182 0.0880 0.1747 +36300TIP3 H118963 4.557 8.698 3.168 0.8858 -1.2609 -0.6662 +36300TIP3 H218964 4.454 8.706 3.279 0.8643 1.7102 -0.8022 +36301TIP3 OH218965 0.175 5.427 0.047 -0.2644 0.1657 0.0810 +36301TIP3 H118966 0.158 5.508 -0.000 0.8467 1.2034 1.3832 +36301TIP3 H218967 0.260 5.440 0.090 -0.2771 -1.4918 0.7201 +36302TIP3 OH218968 10.172 4.824 1.140 0.1047 -0.2723 -0.0800 +36302TIP3 H118969 10.257 4.842 1.179 -0.0835 -0.8688 0.6236 +36302TIP3 H218970 10.186 4.747 1.086 -0.0690 -0.6034 0.3404 +36303TIP3 OH218971 10.599 4.211 1.348 0.7123 -0.6894 -0.3218 +36303TIP3 H118972 10.545 4.184 1.274 -0.8194 -1.7340 1.1045 +36303TIP3 H218973 10.537 4.251 1.409 2.2004 1.8347 -0.3248 +36304TIP3 OH218974 10.688 11.368 19.218 0.2688 0.4173 0.0629 +36304TIP3 H118975 10.741 11.289 19.206 0.7592 0.7570 -0.0302 +36304TIP3 H218976 10.750 11.434 19.247 -0.4280 0.3515 1.7874 +36305TIP3 OH218977 5.582 4.544 22.502 -0.3016 0.7136 -0.2322 +36305TIP3 H118978 5.615 4.623 22.459 -1.3045 -0.2133 -2.9074 +36305TIP3 H218979 5.658 4.507 22.546 0.5223 2.3659 -0.1890 +36306TIP3 OH218980 3.409 0.795 18.646 0.0192 -0.4526 -0.0467 +36306TIP3 H118981 3.416 0.839 18.561 -1.0599 -0.4078 -0.1178 +36306TIP3 H218982 3.377 0.708 18.625 -2.2119 0.2010 0.4578 +36307TIP3 OH218983 6.261 3.635 2.771 0.0077 -0.0171 -0.1410 +36307TIP3 H118984 6.203 3.623 2.846 -1.4278 -0.5687 -1.2970 +36307TIP3 H218985 6.349 3.619 2.806 -0.7667 -2.0454 1.0643 +36308TIP3 OH218986 0.952 4.706 19.678 0.0277 -0.1727 0.2360 +36308TIP3 H118987 0.960 4.638 19.746 -0.7968 -1.1098 -0.5670 +36308TIP3 H218988 1.033 4.698 19.628 -0.4277 -1.1954 -0.3817 +36309TIP3 OH218989 8.674 10.529 18.781 -0.4731 -0.0605 -0.5895 +36309TIP3 H118990 8.665 10.590 18.855 -1.7439 0.9524 -1.5319 +36309TIP3 H218991 8.719 10.580 18.714 2.0484 -1.4369 -0.0643 +36310TIP3 OH218992 0.178 1.796 19.839 0.5880 0.3805 0.2377 +36310TIP3 H118993 0.238 1.871 19.846 1.1486 -0.1190 0.8678 +36310TIP3 H218994 0.134 1.792 19.924 0.5492 0.0061 0.2016 +36311TIP3 OH218995 6.153 0.526 22.554 0.6037 0.7413 0.0777 +36311TIP3 H118996 6.159 0.570 22.469 1.5906 1.6628 0.6029 +36311TIP3 H218997 6.132 0.435 22.532 -0.1287 1.1701 -1.0973 +36312TIP3 OH218998 3.010 2.867 0.209 -0.2306 1.2477 0.2589 +36312TIP3 H118999 2.971 2.891 0.126 -0.4857 -1.2101 -0.4010 +36312TIP3 H219000 2.951 2.801 0.246 0.9329 0.7907 1.4074 +36313TIP3 OH219001 10.507 7.407 2.442 0.1366 0.0702 0.0754 +36313TIP3 H119002 10.467 7.492 2.462 1.8067 1.0713 -0.6818 +36313TIP3 H219003 10.511 7.404 2.347 -1.6724 -1.7510 -0.0080 +36314TIP3 OH219004 9.356 6.784 0.055 0.2838 -0.5014 -0.1541 +36314TIP3 H119005 9.322 6.850 -0.005 1.8587 -2.1249 -3.0498 +36314TIP3 H219006 9.376 6.832 0.135 -1.6690 1.8383 -0.9458 +36315TIP3 OH219007 7.929 2.313 0.387 -0.5415 -0.2127 -0.2059 +36315TIP3 H119008 7.879 2.392 0.408 1.4478 0.7664 1.1806 +36315TIP3 H219009 7.884 2.243 0.434 -0.7996 0.5813 0.7572 +36316TIP3 OH219010 4.314 0.541 21.790 0.5439 0.9488 0.7714 +36316TIP3 H119011 4.373 0.466 21.798 -1.6081 -0.8108 1.1334 +36316TIP3 H219012 4.328 0.573 21.700 0.2035 -1.1275 -0.0885 +36317TIP3 OH219013 3.868 3.744 20.618 -0.1928 0.0105 -0.1451 +36317TIP3 H119014 3.886 3.747 20.524 -0.5275 -1.0560 -0.2499 +36317TIP3 H219015 3.951 3.718 20.658 -0.5895 -1.6135 -0.3392 +36318TIP3 OH219016 11.188 5.664 22.159 -0.2565 0.3797 0.0441 +36318TIP3 H119017 11.162 5.664 22.251 -0.8192 0.3838 -0.1144 +36318TIP3 H219018 11.281 5.688 22.161 0.1663 -1.1765 0.7263 +36319TIP3 OH219019 8.093 2.426 19.684 -0.0985 -0.0385 -0.0407 +36319TIP3 H119020 8.103 2.357 19.749 0.7989 -0.7886 -0.9395 +36319TIP3 H219021 8.135 2.391 19.605 -2.0269 0.4242 -1.3433 +36320TIP3 OH219022 5.542 5.205 21.305 -0.4957 -0.0338 0.2394 +36320TIP3 H119023 5.536 5.247 21.391 -1.3380 0.5473 -0.0914 +36320TIP3 H219024 5.595 5.264 21.253 0.7069 -0.7835 0.5766 +36321TIP3 OH219025 5.657 9.097 20.552 -0.1570 -0.2420 -0.0917 +36321TIP3 H119026 5.682 9.106 20.460 -0.2181 0.9508 -0.0021 +36321TIP3 H219027 5.731 9.050 20.592 0.0097 -0.4953 -0.6837 +36322TIP3 OH219028 3.417 4.816 3.290 0.4517 -0.3213 -0.5626 +36322TIP3 H119029 3.444 4.742 3.236 2.2553 0.3188 -0.6348 +36322TIP3 H219030 3.468 4.806 3.371 -1.2147 -0.5348 0.5168 +36323TIP3 OH219031 8.507 0.571 3.629 0.9219 -0.0313 -0.1879 +36323TIP3 H119032 8.536 0.579 3.720 0.6633 -0.3606 -0.0743 +36323TIP3 H219033 8.540 0.486 3.600 0.8641 0.0001 -0.3486 +36324TIP3 OH219034 6.919 2.815 1.732 -0.2825 -0.0799 -0.2838 +36324TIP3 H119035 6.905 2.895 1.783 0.8381 -0.3347 0.4790 +36324TIP3 H219036 7.011 2.792 1.750 -0.2400 -0.8706 -1.4501 +36325TIP3 OH219037 11.589 11.293 21.606 -0.1406 -0.0782 -0.6917 +36325TIP3 H119038 11.547 11.220 21.651 1.4099 -1.1991 -0.9673 +36325TIP3 H219039 11.526 11.365 21.613 -1.0604 -0.9745 0.9341 +36326TIP3 OH219040 10.584 8.463 20.250 0.1215 -0.4382 -0.0093 +36326TIP3 H119041 10.671 8.502 20.259 0.1249 0.0297 -1.7452 +36326TIP3 H219042 10.600 8.369 20.247 0.8980 -0.2957 -2.8299 +36327TIP3 OH219043 6.469 0.879 20.107 -0.1619 0.3295 -0.1751 +36327TIP3 H119044 6.412 0.957 20.112 -0.9056 -0.2729 2.5069 +36327TIP3 H219045 6.557 0.914 20.094 -0.4629 1.6750 1.1351 +36328TIP3 OH219046 6.862 0.033 21.050 0.5326 -0.1799 0.1902 +36328TIP3 H119047 6.805 -0.038 21.080 1.5945 -1.1977 -0.0815 +36328TIP3 H219048 6.844 0.040 20.956 -1.2427 1.5399 0.5998 +36329TIP3 OH219049 9.262 7.746 1.615 -0.0896 -0.7226 0.2365 +36329TIP3 H119050 9.274 7.657 1.582 -1.3531 -0.6911 -0.3356 +36329TIP3 H219051 9.244 7.735 1.708 0.0954 -1.0427 0.2362 +36330TIP3 OH219052 3.002 2.902 20.562 -0.1155 0.4266 0.1190 +36330TIP3 H119053 2.927 2.956 20.540 0.2891 1.5024 1.3035 +36330TIP3 H219054 2.982 2.817 20.522 -1.6009 0.8982 -0.2151 +36331TIP3 OH219055 6.499 4.323 1.720 -0.1145 0.2861 -0.3168 +36331TIP3 H119056 6.428 4.376 1.756 -0.7048 -0.0635 -0.9481 +36331TIP3 H219057 6.460 4.237 1.705 0.4753 0.0522 -0.5632 +36332TIP3 OH219058 5.007 6.616 22.285 -0.1195 -0.9184 -0.2956 +36332TIP3 H119059 5.065 6.579 22.219 3.5445 0.4680 1.8517 +36332TIP3 H219060 4.976 6.698 22.246 1.5444 -0.3812 -0.5602 +36333TIP3 OH219061 7.164 2.098 19.280 -0.2675 -0.1545 0.1936 +36333TIP3 H119062 7.207 2.017 19.309 -0.3500 -0.3170 -0.1380 +36333TIP3 H219063 7.128 2.077 19.194 0.8382 0.6363 -0.4856 +36334TIP3 OH219064 9.446 0.555 2.173 -0.3988 0.5764 -0.1495 +36334TIP3 H119065 9.503 0.540 2.248 -2.1163 0.6358 1.2475 +36334TIP3 H219066 9.420 0.647 2.180 1.7315 1.4968 -2.5948 +36335TIP3 OH219067 0.904 2.946 1.123 -0.3467 0.0620 -0.0090 +36335TIP3 H119068 0.971 2.903 1.176 0.0756 0.8298 0.0989 +36335TIP3 H219069 0.949 2.972 1.043 -1.1353 -1.6752 -1.0694 +36336TIP3 OH219070 1.746 8.665 19.945 -0.4887 -0.1836 -0.0968 +36336TIP3 H119071 1.679 8.602 19.971 0.2717 -1.6155 -1.4375 +36336TIP3 H219072 1.775 8.704 20.027 -1.7193 -0.8072 0.6693 +36337TIP3 OH219073 9.040 3.875 0.272 -0.0932 0.1098 -0.0208 +36337TIP3 H119074 8.999 3.854 0.187 -0.4840 2.3890 -0.4557 +36337TIP3 H219075 9.111 3.934 0.250 0.0637 0.4030 1.2253 +36338TIP3 OH219076 2.156 4.603 2.000 0.0561 0.4241 -0.2441 +36338TIP3 H119077 2.064 4.599 2.027 0.1342 -2.5066 -0.0789 +36338TIP3 H219078 2.154 4.597 1.905 0.0638 0.4767 -0.2475 +36339TIP3 OH219079 3.350 1.277 20.703 -0.2080 0.4109 -0.2545 +36339TIP3 H119080 3.281 1.282 20.637 0.2554 -0.0183 -0.7743 +36339TIP3 H219081 3.431 1.279 20.653 0.1502 -1.5591 0.1736 +36340TIP3 OH219082 4.311 3.924 3.509 -0.0981 0.1008 0.2845 +36340TIP3 H119083 4.333 4.013 3.482 -0.7734 0.9237 2.2501 +36340TIP3 H219084 4.230 3.904 3.462 -0.8955 1.2295 1.1137 +36341TIP3 OH219085 4.848 5.570 0.151 0.2430 -0.5705 0.0909 +36341TIP3 H119086 4.909 5.631 0.192 -0.5732 -1.1512 2.2845 +36341TIP3 H219087 4.887 5.551 0.066 3.2856 -1.1277 1.5008 +36342TIP3 OH219088 3.975 7.123 21.566 0.8195 -0.0432 -0.3353 +36342TIP3 H119089 4.027 7.103 21.644 0.5800 -1.4294 -0.4911 +36342TIP3 H219090 3.922 7.044 21.552 0.0812 0.5926 -1.2912 +36343TIP3 OH219091 6.845 3.922 20.970 -0.2164 0.3828 0.1173 +36343TIP3 H119092 6.788 3.965 20.906 -1.4105 -0.3988 0.6259 +36343TIP3 H219093 6.912 3.988 20.990 -0.5336 1.0758 -1.0071 +36344TIP3 OH219094 0.562 7.626 20.019 -0.2777 -0.3546 -0.4116 +36344TIP3 H119095 0.600 7.640 20.106 -1.9488 -1.3903 0.5452 +36344TIP3 H219096 0.483 7.680 20.019 -1.2465 -1.7091 -0.5603 +36345TIP3 OH219097 7.345 2.947 0.956 -0.3944 -0.9482 0.4835 +36345TIP3 H119098 7.374 2.868 0.910 -1.4893 -0.8130 -0.4822 +36345TIP3 H219099 7.285 2.990 0.895 0.9025 1.1489 0.5936 +36346TIP3 OH219100 6.374 11.347 20.845 0.6181 -0.0408 -1.0648 +36346TIP3 H119101 6.404 11.343 20.754 0.8743 -2.9657 -0.9351 +36346TIP3 H219102 6.447 11.311 20.896 -0.4487 -0.7726 -0.0003 +36347TIP3 OH219103 10.210 9.170 22.137 -0.2973 -0.0047 -0.2252 +36347TIP3 H119104 10.241 9.161 22.227 -1.8175 -1.1459 0.2444 +36347TIP3 H219105 10.289 9.183 22.084 0.5436 1.8861 1.3838 +36348TIP3 OH219106 8.764 10.934 21.908 -1.1165 0.5889 -0.4219 +36348TIP3 H119107 8.712 10.907 21.832 -1.7147 0.3675 0.0559 +36348TIP3 H219108 8.789 11.025 21.889 1.8407 -0.5331 -2.5593 +36349TIP3 OH219109 2.178 8.870 18.777 0.0719 -0.1664 -0.2832 +36349TIP3 H119110 2.209 8.799 18.721 0.1945 -1.1207 0.9508 +36349TIP3 H219111 2.257 8.921 18.796 0.5098 -1.2324 0.9313 +36350TIP3 OH219112 4.397 10.010 20.682 0.1853 -0.1037 0.4047 +36350TIP3 H119113 4.350 10.068 20.622 1.2795 -1.2667 -1.7060 +36350TIP3 H219114 4.341 9.933 20.689 0.4954 -0.3600 0.0971 +36351TIP3 OH219115 9.841 5.398 21.655 0.0834 -0.2268 -0.3923 +36351TIP3 H119116 9.762 5.402 21.601 -0.2143 0.6434 0.0980 +36351TIP3 H219117 9.827 5.321 21.711 -0.0649 -0.5243 -0.8262 +36352TIP3 OH219118 6.033 1.307 19.437 -0.5739 0.1399 0.1286 +36352TIP3 H119119 5.967 1.239 19.421 0.4851 -0.9824 0.4063 +36352TIP3 H219120 6.076 1.280 19.518 2.3183 -0.9032 -1.5970 +36353TIP3 OH219121 11.253 1.567 21.242 0.4700 -0.2672 0.1320 +36353TIP3 H119122 11.244 1.474 21.221 -0.1888 -0.3552 0.7657 +36353TIP3 H219123 11.230 1.573 21.335 -0.3721 0.6464 -0.1171 +36354TIP3 OH219124 4.764 3.274 20.001 -0.3851 -0.1456 0.0499 +36354TIP3 H119125 4.775 3.180 20.012 2.4688 0.1528 0.5234 +36354TIP3 H219126 4.754 3.308 20.090 -1.4616 0.0369 -0.1218 +36355TIP3 OH219127 5.267 7.309 1.374 -0.5344 0.3649 0.5289 +36355TIP3 H119128 5.246 7.279 1.463 1.3046 -2.1225 0.2546 +36355TIP3 H219129 5.227 7.243 1.317 -0.2238 0.9699 -0.4053 +36356TIP3 OH219130 2.406 4.798 19.872 0.7529 -0.2051 0.0462 +36356TIP3 H119131 2.435 4.793 19.781 0.1495 -0.8490 -0.1096 +36356TIP3 H219132 2.313 4.780 19.870 1.0195 -1.9298 0.9668 +36357TIP3 OH219133 2.159 6.712 3.903 -0.7266 -0.2228 -0.3026 +36357TIP3 H119134 2.122 6.787 3.856 -1.5672 -0.7610 -0.5255 +36357TIP3 H219135 2.217 6.751 3.969 0.8141 0.5331 -2.0168 +36358TIP3 OH219136 11.242 1.530 0.468 0.1379 0.3139 0.0449 +36358TIP3 H119137 11.315 1.554 0.411 0.6334 -0.9151 0.1330 +36358TIP3 H219138 11.172 1.590 0.443 1.6705 2.7511 1.1668 +36359TIP3 OH219139 10.510 3.354 19.369 0.1977 0.0578 -0.1314 +36359TIP3 H119140 10.539 3.374 19.280 -1.1001 1.5469 -0.2824 +36359TIP3 H219141 10.572 3.400 19.426 -0.2288 0.9477 -0.3619 +36360TIP3 OH219142 0.723 5.872 22.029 0.0296 -0.0875 -0.4504 +36360TIP3 H119143 0.637 5.914 22.025 0.5732 1.0503 -0.5287 +36360TIP3 H219144 0.723 5.826 22.113 -0.1547 1.0539 0.1987 +36361TIP3 OH219145 2.876 8.026 3.010 -0.7962 0.2248 0.3459 +36361TIP3 H119146 2.787 8.022 2.973 -1.0971 -0.2730 1.1095 +36361TIP3 H219147 2.902 8.117 2.998 -1.1685 0.2425 -0.4352 +36362TIP3 OH219148 0.415 4.217 21.687 -0.3871 0.1576 0.1031 +36362TIP3 H119149 0.472 4.213 21.763 0.3292 -0.9716 -0.4726 +36362TIP3 H219150 0.346 4.153 21.705 -0.6177 0.4072 0.1159 +36363TIP3 OH219151 4.444 6.040 3.074 0.2513 -0.1411 0.5350 +36363TIP3 H119152 4.447 5.995 2.990 0.3356 0.3165 0.2919 +36363TIP3 H219153 4.390 5.983 3.130 -1.0257 0.2731 -0.2483 +36364TIP3 OH219154 1.253 6.788 20.456 0.3231 0.0349 0.1697 +36364TIP3 H119155 1.193 6.847 20.412 -0.1965 1.1657 2.2609 +36364TIP3 H219156 1.265 6.715 20.395 -0.4190 1.4341 -1.7317 +36365TIP3 OH219157 6.365 6.143 20.960 0.4525 -0.1743 0.0954 +36365TIP3 H119158 6.272 6.167 20.963 0.4994 0.0329 -0.0840 +36365TIP3 H219159 6.410 6.221 20.992 0.5693 -0.2419 0.0935 +36366TIP3 OH219160 0.672 1.206 18.667 -0.0522 -0.3606 0.2582 +36366TIP3 H119161 0.757 1.242 18.642 0.3908 -1.2835 0.3916 +36366TIP3 H219162 0.693 1.133 18.725 -0.9623 -0.2395 0.7581 +36367TIP3 OH219163 7.583 3.872 3.292 0.0866 0.0471 -0.0893 +36367TIP3 H119164 7.541 3.937 3.236 -1.1471 -0.9197 -0.3038 +36367TIP3 H219165 7.531 3.793 3.282 1.4043 -0.9202 0.3794 +36368TIP3 OH219166 6.174 9.397 20.274 -0.2811 -0.0777 0.4788 +36368TIP3 H119167 6.193 9.348 20.194 -1.5772 0.4007 -0.1331 +36368TIP3 H219168 6.090 9.362 20.304 0.2100 -0.2833 1.6669 +36369TIP3 OH219169 8.426 3.239 2.708 0.3570 -0.0186 -0.0172 +36369TIP3 H119170 8.400 3.187 2.631 0.6245 0.2604 -0.2982 +36369TIP3 H219171 8.521 3.230 2.712 0.2153 -1.3277 1.2217 +36370TIP3 OH219172 11.525 1.436 2.418 0.4512 -0.0905 0.3287 +36370TIP3 H119173 11.492 1.354 2.381 -0.8403 0.2035 0.7783 +36370TIP3 H219174 11.542 1.491 2.342 1.8046 -0.9342 -0.0037 +36371TIP3 OH219175 0.175 9.061 18.934 0.2028 -0.3355 0.0395 +36371TIP3 H119176 0.131 8.978 18.917 1.0794 -0.4833 -1.7700 +36371TIP3 H219177 0.106 9.119 18.966 -1.5399 -0.3679 -3.2360 +36372TIP3 OH219178 6.843 5.280 0.727 -0.0106 0.7242 0.2797 +36372TIP3 H119179 6.754 5.269 0.763 -0.2837 -0.4102 -0.6719 +36372TIP3 H219180 6.895 5.214 0.772 -0.5185 -1.2403 -1.8112 +36373TIP3 OH219181 5.486 0.065 1.475 -0.2771 -0.1551 -0.4990 +36373TIP3 H119182 5.570 0.111 1.481 -1.3061 1.6920 0.4604 +36373TIP3 H219183 5.458 0.080 1.384 0.7957 -1.5486 -1.1029 +36374TIP3 OH219184 10.323 8.332 21.171 0.0925 -0.0799 0.4140 +36374TIP3 H119185 10.286 8.417 21.146 0.5848 0.2235 0.7100 +36374TIP3 H219186 10.331 8.284 21.088 -2.1313 -0.6468 0.4578 +36375TIP3 OH219187 7.820 7.715 3.630 -0.1947 0.0607 -0.1289 +36375TIP3 H119188 7.852 7.669 3.552 1.6709 1.0570 -0.0018 +36375TIP3 H219189 7.768 7.649 3.676 0.3075 -1.1465 -1.2081 +36376TIP3 OH219190 2.308 11.347 19.456 -0.2625 -0.3682 0.0847 +36376TIP3 H119191 2.396 11.381 19.442 0.1159 -1.1335 0.5706 +36376TIP3 H219192 2.255 11.389 19.389 0.4313 0.2538 -0.0802 +36377TIP3 OH219193 0.388 6.150 19.045 0.8017 0.1744 0.2827 +36377TIP3 H119194 0.435 6.171 18.963 0.8062 1.7902 0.6553 +36377TIP3 H219195 0.296 6.168 19.025 0.5759 -1.0249 0.1667 +36378TIP3 OH219196 9.473 1.011 21.871 -0.4411 0.2202 0.3762 +36378TIP3 H119197 9.469 0.959 21.952 1.6489 -2.0801 -0.8623 +36378TIP3 H219198 9.419 0.963 21.809 1.0245 -0.1907 -0.6280 +36379TIP3 OH219199 6.244 0.126 20.492 -0.8189 -0.0558 0.0316 +36379TIP3 H119200 6.226 0.080 20.574 -1.7014 0.5977 0.2258 +36379TIP3 H219201 6.339 0.135 20.489 -0.1754 -4.6865 -1.5426 +36380TIP3 OH219202 8.487 0.892 19.324 -0.0483 0.4136 -0.0934 +36380TIP3 H119203 8.488 0.970 19.268 0.2775 0.3547 -0.1736 +36380TIP3 H219204 8.472 0.925 19.412 1.8010 0.7434 0.1315 +36381TIP3 OH219205 9.827 5.834 20.027 -0.5902 0.3242 0.0884 +36381TIP3 H119206 9.860 5.858 19.941 0.8401 0.9225 0.7662 +36381TIP3 H219207 9.869 5.896 20.087 0.5192 -1.6977 1.5202 +36382TIP3 OH219208 4.941 5.581 19.720 -0.1709 0.0363 0.0905 +36382TIP3 H119209 4.923 5.669 19.685 -1.0509 0.1190 0.7178 +36382TIP3 H219210 4.855 5.539 19.723 0.3377 -1.0973 -0.8355 +36383TIP3 OH219211 8.692 3.734 20.146 0.3931 -0.9437 -0.1603 +36383TIP3 H119212 8.694 3.638 20.155 -3.3130 -1.2347 -0.7278 +36383TIP3 H219213 8.698 3.749 20.051 -2.4624 -1.0058 -0.4560 +36384TIP3 OH219214 10.400 9.623 21.794 -0.5322 -0.2726 -0.0975 +36384TIP3 H119215 10.310 9.639 21.763 -0.3604 0.8368 -0.0432 +36384TIP3 H219216 10.416 9.692 21.858 0.9232 0.5024 -1.2460 +36385TIP3 OH219217 8.520 5.971 19.764 0.0704 -0.0710 -0.0238 +36385TIP3 H119218 8.490 6.049 19.717 -0.9447 0.5040 1.4957 +36385TIP3 H219219 8.503 5.990 19.856 0.7095 -1.7060 0.4760 +36386TIP3 OH219220 10.777 11.323 20.184 -0.6317 -0.3497 0.4345 +36386TIP3 H119221 10.734 11.277 20.256 0.0449 0.2760 1.2672 +36386TIP3 H219222 10.717 11.315 20.110 -0.8643 -1.9002 0.7727 +36387TIP3 OH219223 8.078 1.873 2.363 0.0356 -0.6878 -0.0261 +36387TIP3 H119224 8.065 1.818 2.285 1.2333 1.3116 -1.7340 +36387TIP3 H219225 8.171 1.896 2.361 -0.2488 0.6614 1.1138 +36388TIP3 OH219226 4.726 0.097 21.406 0.1356 0.7174 0.4349 +36388TIP3 H119227 4.635 0.087 21.380 -0.0323 -0.9502 1.5002 +36388TIP3 H219228 4.756 0.176 21.360 -1.6968 1.0495 -0.2721 +36389TIP3 OH219229 8.917 11.359 20.513 -0.1280 1.3428 -0.0413 +36389TIP3 H119230 8.916 11.426 20.581 -2.9879 1.3418 0.0510 +36389TIP3 H219231 9.010 11.341 20.497 0.6794 1.7178 3.4449 +36390TIP3 OH219232 7.232 8.978 4.010 -0.4047 0.5350 0.1026 +36390TIP3 H119233 7.310 9.015 4.052 -0.2475 -0.5084 0.7639 +36390TIP3 H219234 7.208 9.042 3.944 1.4082 0.5878 -0.5667 +36391TIP3 OH219235 2.932 3.962 0.609 0.5102 -0.3782 0.5439 +36391TIP3 H119236 3.006 3.909 0.636 0.0990 -1.7126 -0.8260 +36391TIP3 H219237 2.920 3.941 0.516 1.2270 3.1972 -0.5046 +36392TIP3 OH219238 4.333 7.121 19.646 -0.0813 0.4345 0.2053 +36392TIP3 H119239 4.402 7.183 19.668 -0.4449 1.8883 -2.3938 +36392TIP3 H219240 4.252 7.172 19.652 -0.5150 -0.1149 -0.7498 +36393TIP3 OH219241 4.190 7.182 20.466 -0.0319 0.6103 0.5692 +36393TIP3 H119242 4.132 7.110 20.443 -0.7176 1.5181 -0.5869 +36393TIP3 H219243 4.272 7.139 20.492 -0.5291 -0.5923 0.1913 +36394TIP3 OH219244 6.548 10.459 19.069 0.0128 0.0450 0.0797 +36394TIP3 H119245 6.529 10.501 18.986 -0.9628 2.1199 1.2664 +36394TIP3 H219246 6.553 10.531 19.132 0.1768 -1.4795 1.9083 +36395TIP3 OH219247 0.660 7.700 2.736 -0.4089 -0.2068 0.5925 +36395TIP3 H119248 0.725 7.705 2.666 -0.7161 2.4454 0.4060 +36395TIP3 H219249 0.666 7.610 2.768 2.2775 -0.4639 -0.4016 +36396TIP3 OH219250 5.826 3.301 19.792 -0.2247 0.1982 -0.4983 +36396TIP3 H119251 5.776 3.285 19.712 -2.6472 0.9332 0.7466 +36396TIP3 H219252 5.771 3.265 19.862 -0.2483 3.2216 1.2216 +36397TIP3 OH219253 2.380 0.488 21.325 0.0902 -0.0264 -0.3725 +36397TIP3 H119254 2.321 0.549 21.369 0.9306 0.2962 0.3276 +36397TIP3 H219255 2.345 0.402 21.347 0.1879 0.1446 0.5010 +36398TIP3 OH219256 8.329 2.624 19.417 -0.3903 0.5287 -0.1738 +36398TIP3 H119257 8.312 2.578 19.499 -2.2502 0.4959 -0.5315 +36398TIP3 H219258 8.282 2.572 19.351 1.2456 0.4271 -1.3231 +36399TIP3 OH219259 3.442 10.834 19.388 0.3472 0.4811 -0.5169 +36399TIP3 H119260 3.474 10.834 19.298 -1.2380 -3.7253 -1.3157 +36399TIP3 H219261 3.358 10.789 19.384 0.5970 -0.6709 3.1632 +36400TIP3 OH219262 6.974 7.719 20.258 -0.5386 0.2258 -0.2097 +36400TIP3 H119263 7.064 7.687 20.265 0.0662 1.7598 -0.5889 +36400TIP3 H219264 6.965 7.746 20.167 -2.3451 -2.5005 -0.9399 +36401TIP3 OH219265 8.578 3.218 20.213 -0.4797 0.1285 -0.3004 +36401TIP3 H119266 8.571 3.309 20.240 1.0847 0.8136 -1.9927 +36401TIP3 H219267 8.488 3.186 20.212 -1.1628 1.9460 -0.6540 +36402TIP3 OH219268 6.024 4.668 19.220 -0.0027 0.1654 -0.3963 +36402TIP3 H119269 6.061 4.756 19.212 -2.2223 1.1092 -0.9368 +36402TIP3 H219270 5.997 4.645 19.132 1.8814 -1.7533 -0.5458 +36403TIP3 OH219271 4.299 6.132 20.468 0.1546 0.0907 -0.4715 +36403TIP3 H119272 4.368 6.069 20.445 0.9002 1.4170 -2.0341 +36403TIP3 H219273 4.256 6.093 20.544 -1.1658 -3.6700 -2.8567 +36404TIP3 OH219274 1.640 6.473 18.954 -0.0583 -0.1594 0.4578 +36404TIP3 H119275 1.641 6.569 18.954 0.8256 -0.1421 2.1555 +36404TIP3 H219276 1.659 6.449 18.863 -0.4905 1.2614 -0.0308 +36405TIP3 OH219277 2.683 1.216 1.649 0.6913 0.0052 0.8587 +36405TIP3 H119278 2.656 1.141 1.702 -0.3398 -1.8582 -2.0372 +36405TIP3 H219279 2.607 1.274 1.651 1.0647 0.4828 2.2126 +36406TIP3 OH219280 8.284 2.081 22.050 -0.2885 0.4206 -0.0764 +36406TIP3 H119281 8.378 2.099 22.052 -0.3217 0.6119 -0.1680 +36406TIP3 H219282 8.277 1.986 22.061 -0.0942 0.4301 0.1219 +36407TIP3 OH219283 8.403 9.798 2.720 0.0994 -0.0915 -0.4021 +36407TIP3 H119284 8.325 9.746 2.739 1.4524 -1.6363 1.2820 +36407TIP3 H219285 8.446 9.752 2.648 -0.8734 1.1839 -1.8484 +36408TIP3 OH219286 0.327 1.465 0.114 0.1517 -0.0559 0.1676 +36408TIP3 H119287 0.329 1.459 0.019 1.9066 2.5908 -0.0794 +36408TIP3 H219288 0.408 1.422 0.142 0.6641 0.9634 0.2778 +36409TIP3 OH219289 7.124 7.139 20.807 -0.1222 0.6836 0.6068 +36409TIP3 H119290 7.149 7.117 20.717 -0.0424 -1.3718 1.0785 +36409TIP3 H219291 7.035 7.105 20.816 -0.4648 1.6567 1.0677 +36410TIP3 OH219292 11.453 5.452 3.219 0.8099 -0.7551 -0.3372 +36410TIP3 H119293 11.378 5.493 3.260 0.5538 -0.6992 -0.8485 +36410TIP3 H219294 11.437 5.358 3.225 1.2746 -0.7831 0.6081 +36411TIP3 OH219295 0.934 8.099 0.786 0.3123 -0.3625 0.3729 +36411TIP3 H119296 0.895 8.185 0.768 0.2344 -0.5386 -0.3553 +36411TIP3 H219297 0.942 8.058 0.700 2.1360 -0.3311 0.4866 +36412TIP3 OH219298 8.688 3.414 3.975 -0.7448 0.3935 -0.0065 +36412TIP3 H119299 8.696 3.323 4.004 -0.6378 0.0837 -0.9472 +36412TIP3 H219300 8.770 3.431 3.928 -0.4882 1.1887 0.7007 +36413TIP3 OH219301 9.185 5.405 21.471 -0.2210 0.1541 -0.4204 +36413TIP3 H119302 9.246 5.470 21.506 -0.2293 0.2269 -0.5419 +36413TIP3 H219303 9.112 5.406 21.532 1.3456 -2.3383 1.6692 +36414TIP3 OH219304 10.699 5.998 0.227 0.2554 -0.2315 -0.6793 +36414TIP3 H119305 10.651 5.939 0.285 -0.6248 1.3812 0.2962 +36414TIP3 H219306 10.740 5.940 0.162 -1.6140 -1.7987 -0.5411 +36415TIP3 OH219307 7.627 5.422 0.540 0.1210 0.3662 0.2292 +36415TIP3 H119308 7.639 5.515 0.561 -1.1733 0.6772 -0.2656 +36415TIP3 H219309 7.562 5.393 0.604 0.7185 -0.2800 0.5495 +36416TIP3 OH219310 11.189 1.607 22.259 0.5256 -0.0609 -0.3950 +36416TIP3 H119311 11.133 1.539 22.296 0.9943 -0.9933 -1.3636 +36416TIP3 H219312 11.189 1.676 22.325 -0.0783 -0.9300 0.5441 +36417TIP3 OH219313 7.045 3.568 2.050 0.2159 -0.4000 -0.5869 +36417TIP3 H119314 7.134 3.603 2.061 -0.7957 1.7453 1.7250 +36417TIP3 H219315 7.051 3.478 2.083 1.7177 -0.6440 -1.4346 +36418TIP3 OH219316 8.824 8.482 19.624 0.6643 -0.6895 0.0583 +36418TIP3 H119317 8.809 8.496 19.718 0.2197 0.1937 -0.1359 +36418TIP3 H219318 8.744 8.515 19.582 2.1611 2.0614 -0.8706 +36419TIP3 OH219319 8.211 2.077 18.781 -0.1363 0.6108 0.0123 +36419TIP3 H119320 8.167 2.132 18.716 3.0650 1.2471 -1.8422 +36419TIP3 H219321 8.191 1.987 18.754 -0.6116 0.8637 -0.5157 +36420TIP3 OH219322 10.899 9.067 20.532 -0.0890 0.3457 -0.7822 +36420TIP3 H119323 10.943 9.152 20.528 -0.1505 0.4619 0.5896 +36420TIP3 H219324 10.971 9.004 20.538 -0.0710 0.4327 -0.0185 +36421TIP3 OH219325 6.780 8.887 0.612 -0.0728 -0.1719 0.1166 +36421TIP3 H119326 6.816 8.881 0.700 -1.7835 -1.9573 0.7704 +36421TIP3 H219327 6.779 8.797 0.580 -3.4636 -0.2051 0.0101 +36422TIP3 OH219328 6.892 0.224 21.690 0.0046 -0.0960 0.7359 +36422TIP3 H119329 6.899 0.247 21.598 1.9378 3.0416 1.4843 +36422TIP3 H219330 6.803 0.191 21.700 -0.1313 -0.9249 -2.2763 +36423TIP3 OH219331 1.714 1.621 1.551 -0.0987 -0.1057 0.3657 +36423TIP3 H119332 1.703 1.625 1.456 0.5554 -1.8877 0.1934 +36423TIP3 H219333 1.645 1.562 1.580 -0.3411 0.4884 1.0331 +36424TIP3 OH219334 6.820 4.573 0.503 -0.2183 -0.1304 0.6495 +36424TIP3 H119335 6.728 4.569 0.478 -0.4711 1.5830 1.1763 +36424TIP3 H219336 6.867 4.544 0.424 -1.1942 -2.0108 0.7004 +36425TIP3 OH219337 11.108 3.749 20.084 -0.1351 -0.2540 -0.6161 +36425TIP3 H119338 11.060 3.702 20.153 0.7600 -1.4006 -0.7398 +36425TIP3 H219339 11.191 3.701 20.076 1.3052 1.9977 -0.0152 +36426TIP3 OH219340 8.969 7.401 0.990 0.4590 0.6869 -0.0203 +36426TIP3 H119341 8.878 7.372 0.976 -0.4099 2.0286 2.3444 +36426TIP3 H219342 9.022 7.329 0.955 -1.4611 0.0845 -1.9666 +36427TIP3 OH219343 3.957 9.947 20.512 0.0490 0.0087 0.3170 +36427TIP3 H119344 3.881 10.002 20.531 -0.8470 -0.5472 -1.4680 +36427TIP3 H219345 3.946 9.870 20.568 -0.8818 -0.2029 -0.1351 +36428TIP3 OH219346 3.966 0.916 19.704 0.2097 -0.0844 0.5712 +36428TIP3 H119347 4.019 0.939 19.628 -0.9655 0.2431 -0.1843 +36428TIP3 H219348 4.023 0.931 19.779 1.9204 -1.8928 -0.2915 +36429TIP3 OH219349 9.164 0.793 21.345 0.1182 -0.3362 0.6007 +36429TIP3 H119350 9.246 0.765 21.385 1.4578 -0.0833 -1.7738 +36429TIP3 H219351 9.175 0.887 21.332 -0.2422 -0.4154 -0.3506 +36430TIP3 OH219352 0.739 2.304 0.248 -0.4701 -0.2569 -0.1901 +36430TIP3 H119353 0.726 2.396 0.226 -0.1843 -0.4227 -1.0925 +36430TIP3 H219354 0.738 2.259 0.164 -2.1548 -1.2953 0.3489 +36431TIP3 OH219355 4.220 1.949 21.403 0.3771 0.4378 -0.5350 +36431TIP3 H119356 4.300 1.905 21.431 1.4934 2.3754 -0.5633 +36431TIP3 H219357 4.175 1.973 21.484 -0.0376 -0.3221 -0.5208 +36432TIP3 OH219358 3.537 3.353 2.791 0.5565 -0.2034 0.2470 +36432TIP3 H119359 3.576 3.437 2.767 0.5348 -0.6701 -1.6190 +36432TIP3 H219360 3.601 3.287 2.763 -0.1688 -0.8612 0.0790 +36433TIP3 OH219361 5.153 4.899 18.642 -0.1542 -0.4220 0.1543 +36433TIP3 H119362 5.093 4.902 18.567 1.4177 0.5961 -1.1394 +36433TIP3 H219363 5.113 4.837 18.703 -2.0728 -0.4032 -1.0127 +36434TIP3 OH219364 0.271 3.936 0.613 -0.0595 0.3837 0.6254 +36434TIP3 H119365 0.196 3.978 0.654 -1.0851 0.5254 -1.2467 +36434TIP3 H219366 0.301 4.000 0.548 1.5396 0.2153 1.1533 +36435TIP3 OH219367 10.807 7.079 21.322 -0.0031 -0.3036 0.2189 +36435TIP3 H119368 10.777 7.089 21.232 0.6410 -1.6911 -0.1872 +36435TIP3 H219369 10.778 7.158 21.367 -1.4925 -0.1901 -0.8886 +36436TIP3 OH219370 7.648 4.564 19.987 -0.1733 0.0769 0.1629 +36436TIP3 H119371 7.579 4.532 20.044 -1.5614 0.4457 -1.2191 +36436TIP3 H219372 7.729 4.541 20.031 -1.1696 -0.8885 1.5685 +36437TIP3 OH219373 9.328 0.464 1.530 0.4637 -0.0012 0.2937 +36437TIP3 H119374 9.421 0.486 1.543 -0.1511 3.1898 0.1766 +36437TIP3 H219375 9.316 0.468 1.435 0.1024 0.2105 0.3482 +36438TIP3 OH219376 7.610 5.403 19.297 -0.0933 0.4682 0.3069 +36438TIP3 H119377 7.687 5.457 19.314 0.0702 0.3317 -0.0005 +36438TIP3 H219378 7.548 5.427 19.367 0.7637 -0.4842 1.4408 +36439TIP3 OH219379 8.593 4.077 20.629 0.0366 -0.3630 0.1662 +36439TIP3 H119380 8.508 4.039 20.652 -0.1186 0.8253 1.7615 +36439TIP3 H219381 8.647 4.065 20.707 1.0559 -0.2794 -0.5015 +36440TIP3 OH219382 10.308 1.476 22.445 0.1197 0.1812 0.6417 +36440TIP3 H119383 10.310 1.382 22.428 1.3738 0.2752 0.1036 +36440TIP3 H219384 10.345 1.515 22.365 -1.2049 1.2004 0.4883 +36441TIP3 OH219385 10.020 4.034 21.086 0.1223 -0.3209 -0.1568 +36441TIP3 H119386 10.039 4.091 21.012 0.7806 -0.6145 -0.2220 +36441TIP3 H219387 9.931 4.058 21.113 1.5408 3.2888 2.0879 +36442TIP3 OH219388 7.836 4.738 0.468 0.6301 -0.2934 -0.5489 +36442TIP3 H119389 7.907 4.696 0.517 -0.8082 0.5724 2.5816 +36442TIP3 H219390 7.771 4.669 0.457 0.8201 -0.4068 -0.9780 +36443TIP3 OH219391 0.359 5.708 20.321 0.0189 0.2308 0.1530 +36443TIP3 H119392 0.370 5.738 20.411 3.8969 -0.8479 0.1990 +36443TIP3 H219393 0.419 5.762 20.269 -0.6052 -0.5408 -1.4585 +36444TIP3 OH219394 11.350 7.047 19.942 -0.1109 -0.5645 0.8473 +36444TIP3 H119395 11.315 7.114 20.001 -0.2399 -0.9550 1.2215 +36444TIP3 H219396 11.341 7.085 19.855 -1.1448 -0.5106 0.9598 +36445TIP3 OH219397 2.710 5.687 20.936 -0.3225 0.0009 0.6024 +36445TIP3 H119398 2.656 5.621 20.979 1.7158 -2.0034 0.2811 +36445TIP3 H219399 2.654 5.721 20.866 -1.0510 -2.3702 -0.0783 +36446TIP3 OH219400 11.301 2.304 0.338 -0.2485 -0.4877 -0.0777 +36446TIP3 H119401 11.267 2.392 0.320 0.3276 -0.1486 0.4598 +36446TIP3 H219402 11.359 2.285 0.264 -1.9215 -1.2765 -1.2708 +36447TIP3 OH219403 4.273 3.673 1.067 0.3395 0.0115 0.3997 +36447TIP3 H119404 4.336 3.605 1.044 0.1734 1.1421 -4.5108 +36447TIP3 H219405 4.195 3.625 1.097 1.5028 -1.6533 0.8934 +36448TIP3 OH219406 1.574 0.327 1.341 -0.1235 0.0513 0.8310 +36448TIP3 H119407 1.639 0.377 1.292 -0.4935 0.6269 0.9145 +36448TIP3 H219408 1.533 0.270 1.276 1.4333 -1.3725 1.0346 +36449TIP3 OH219409 3.100 11.442 2.371 -0.6011 -0.5326 -0.2751 +36449TIP3 H119410 3.190 11.423 2.395 -0.4791 0.3372 0.0028 +36449TIP3 H219411 3.106 11.512 2.307 -1.0364 -1.2292 -1.0985 +36450TIP3 OH219412 7.457 5.770 18.812 -0.4483 0.2754 0.1410 +36450TIP3 H119413 7.518 5.799 18.880 -0.4189 -0.7306 0.5619 +36450TIP3 H219414 7.408 5.698 18.852 -0.9578 0.1664 -0.6508 +36451TIP3 OH219415 10.912 11.498 0.295 -0.3661 -0.4359 -0.4647 +36451TIP3 H119416 10.984 11.436 0.303 0.1318 0.2312 0.5749 +36451TIP3 H219417 10.922 11.555 0.372 -1.1482 0.5506 -1.0756 +36452TIP3 OH219418 9.232 4.594 22.339 -0.8356 -0.0032 0.5897 +36452TIP3 H119419 9.177 4.606 22.261 0.4906 0.9343 -0.2552 +36452TIP3 H219420 9.208 4.507 22.371 -0.7992 -0.8303 -1.4166 +36453TIP3 OH219421 10.906 2.466 1.112 -0.3487 -0.5049 -0.4923 +36453TIP3 H119422 10.823 2.463 1.160 -0.1310 1.8864 0.1571 +36453TIP3 H219423 10.880 2.479 1.021 -0.7954 -5.8346 -1.4453 +36454TIP3 OH219424 0.686 4.742 18.165 -0.0405 -0.5841 -0.1825 +36454TIP3 H119425 0.720 4.661 18.126 -1.0284 -0.1026 -2.1763 +36454TIP3 H219426 0.693 4.728 18.259 1.3489 -2.3148 -0.4840 +36455TIP3 OH219427 1.969 1.871 22.165 0.2671 0.6769 -0.0195 +36455TIP3 H119428 1.981 1.944 22.226 2.1157 -0.4024 1.0108 +36455TIP3 H219429 1.874 1.859 22.161 0.0197 1.7294 1.5156 +36456TIP3 OH219430 6.267 2.513 20.034 0.2350 0.6224 -0.2979 +36456TIP3 H119431 6.176 2.520 20.064 -0.1695 0.1848 -1.3857 +36456TIP3 H219432 6.276 2.421 20.008 1.1527 0.5346 0.2740 +36457TIP3 OH219433 1.222 7.085 3.334 0.0350 -0.0483 0.2522 +36457TIP3 H119434 1.163 7.033 3.387 0.6937 0.2772 1.3392 +36457TIP3 H219435 1.306 7.083 3.381 0.3927 0.9977 -0.2881 +36458TIP3 OH219436 10.677 3.184 18.748 -0.0558 -0.8496 0.7475 +36458TIP3 H119437 10.706 3.266 18.787 0.6770 -0.7699 0.0652 +36458TIP3 H219438 10.608 3.152 18.806 0.2166 -0.1604 1.4580 +36459TIP3 OH219439 1.478 5.324 19.782 -0.0850 -0.0367 0.5583 +36459TIP3 H119440 1.457 5.248 19.836 -1.0799 -1.6752 -1.8973 +36459TIP3 H219441 1.542 5.291 19.719 0.7159 1.6554 0.4355 +36460TIP3 OH219442 9.315 5.741 3.034 0.2399 0.1058 -0.3645 +36460TIP3 H119443 9.389 5.708 2.984 -0.2158 0.3562 -1.2117 +36460TIP3 H219444 9.345 5.826 3.068 1.3452 -1.0180 1.6664 +36461TIP3 OH219445 4.908 6.969 20.851 0.0724 0.5696 0.6374 +36461TIP3 H119446 4.848 6.982 20.925 0.0230 -0.1193 0.7219 +36461TIP3 H219447 4.995 6.979 20.890 0.0956 -1.0722 1.0766 +36462TIP3 OH219448 4.942 3.743 0.591 -0.4898 -0.0430 -0.8776 +36462TIP3 H119449 4.970 3.833 0.603 -0.6227 0.0201 -1.0393 +36462TIP3 H219450 4.851 3.750 0.562 -0.6291 -0.2395 -0.4980 +36463TIP3 OH219451 7.201 5.543 21.540 0.4148 0.4424 0.5951 +36463TIP3 H119452 7.226 5.634 21.553 1.2656 0.4351 -0.7110 +36463TIP3 H219453 7.251 5.516 21.462 -0.6581 -0.8058 0.3095 +36464TIP3 OH219454 0.900 0.651 21.877 -0.2642 -0.3389 0.2474 +36464TIP3 H119455 0.892 0.556 21.887 0.7699 -0.4797 -0.1524 +36464TIP3 H219456 0.812 0.684 21.894 -0.6189 -1.3616 0.4764 +36465TIP3 OH219457 4.201 9.409 3.824 -0.0185 0.4235 0.2083 +36465TIP3 H119458 4.206 9.499 3.792 0.3186 0.5403 0.5718 +36465TIP3 H219459 4.270 9.363 3.776 -0.1024 0.3894 0.1203 +36466TIP3 OH219460 4.163 1.287 20.682 0.0705 -0.1588 0.0754 +36466TIP3 H119461 4.237 1.226 20.685 0.1262 -0.3249 -2.2878 +36466TIP3 H219462 4.094 1.243 20.732 0.4715 -1.6735 -0.6503 +36467TIP3 OH219463 9.590 1.199 19.471 -0.3608 -0.2826 0.0916 +36467TIP3 H119464 9.658 1.191 19.538 0.1188 -0.1839 -0.3797 +36467TIP3 H219465 9.597 1.290 19.441 -0.4688 -0.3720 -0.2030 +36468TIP3 OH219466 1.688 4.152 18.993 -0.6470 -0.3159 0.3530 +36468TIP3 H119467 1.604 4.199 18.997 -1.2886 -1.5185 1.6450 +36468TIP3 H219468 1.698 4.113 19.079 0.1711 -2.0136 -0.4626 +36469TIP3 OH219469 8.780 0.790 20.291 0.0034 -0.2725 -0.1505 +36469TIP3 H119470 8.853 0.830 20.243 -0.4822 -0.3906 -1.0036 +36469TIP3 H219471 8.755 0.715 20.237 -0.4522 -0.5031 0.3724 +36470TIP3 OH219472 5.719 2.010 2.178 -0.2373 0.1215 0.1640 +36470TIP3 H119473 5.633 2.022 2.220 -0.1428 -2.6857 1.4024 +36470TIP3 H219474 5.781 2.010 2.251 0.5840 0.2239 -0.5266 +36471TIP3 OH219475 3.230 11.325 21.304 0.0208 0.4652 0.5948 +36471TIP3 H119476 3.218 11.413 21.269 -3.6890 -0.6843 -1.5566 +36471TIP3 H219477 3.144 11.283 21.295 0.8629 -2.5482 4.1091 +36472TIP3 OH219478 3.250 10.777 18.659 0.5520 -0.0833 -0.1357 +36472TIP3 H119479 3.263 10.779 18.565 -3.0220 -1.1274 -0.7941 +36472TIP3 H219480 3.273 10.687 18.684 0.8453 0.0005 -0.0906 +36473TIP3 OH219481 2.889 7.019 21.158 0.2456 -0.0477 0.1795 +36473TIP3 H119482 2.836 7.071 21.218 0.6799 2.2717 -1.2934 +36473TIP3 H219483 2.874 6.928 21.184 -1.3333 0.7458 2.2828 +36474TIP3 OH219484 5.888 5.595 22.452 -0.6309 0.2331 0.0591 +36474TIP3 H119485 5.861 5.505 22.471 -1.8895 0.8282 1.2896 +36474TIP3 H219486 5.814 5.649 22.481 -0.3777 1.6102 -1.7015 +36475TIP3 OH219487 7.874 6.425 1.677 -0.1108 0.2729 -0.0946 +36475TIP3 H119488 7.893 6.445 1.586 1.3779 3.2887 0.7173 +36475TIP3 H219489 7.810 6.492 1.703 -1.1668 -1.0669 0.8809 +36476TIP3 OH219490 10.071 11.123 19.665 -0.8321 -0.1791 0.1120 +36476TIP3 H119491 10.117 11.199 19.629 2.6938 -1.3399 1.7278 +36476TIP3 H219492 10.067 11.060 19.592 0.3100 -0.0794 -0.0580 +36477TIP3 OH219493 11.103 9.842 0.523 -0.0917 -0.1023 0.8614 +36477TIP3 H119494 11.099 9.764 0.467 -0.3152 1.1286 -0.9292 +36477TIP3 H219495 11.174 9.894 0.486 -0.8418 1.1579 1.1419 +36478TIP3 OH219496 5.685 9.440 0.945 -0.1333 0.3169 -0.0968 +36478TIP3 H119497 5.639 9.368 0.988 0.7841 -0.0098 0.3415 +36478TIP3 H219498 5.665 9.428 0.852 2.0455 -2.0644 -0.3894 +36479TIP3 OH219499 1.146 2.599 22.488 0.9972 0.2029 -0.3809 +36479TIP3 H119500 1.204 2.547 22.543 -0.1340 0.4654 1.1397 +36479TIP3 H219501 1.104 2.536 22.431 -0.0868 -0.5610 1.1899 +36480TIP3 OH219502 8.803 4.040 0.203 0.3533 -0.1349 0.3332 +36480TIP3 H119503 8.860 3.994 0.263 -0.7666 -0.5301 1.1255 +36480TIP3 H219504 8.738 3.975 0.175 -1.1176 0.8464 1.2943 +36481TIP3 OH219505 6.954 6.529 20.071 -0.5688 -0.0680 -0.3032 +36481TIP3 H119506 6.873 6.575 20.048 -1.1682 -0.3063 1.2194 +36481TIP3 H219507 6.972 6.556 20.161 -1.4111 -3.3883 1.0129 +36482TIP3 OH219508 0.903 3.645 0.957 0.3278 -0.3941 0.3698 +36482TIP3 H119509 0.929 3.648 1.049 0.2419 -0.9118 0.4146 +36482TIP3 H219510 0.939 3.562 0.924 -0.1198 -0.4851 0.0887 +36483TIP3 OH219511 0.110 8.788 18.483 0.5339 0.3765 0.2463 +36483TIP3 H119512 0.205 8.782 18.497 0.3209 0.7649 2.1831 +36483TIP3 H219513 0.072 8.747 18.561 -0.8939 1.2674 0.0509 +36484TIP3 OH219514 11.252 4.610 20.582 0.4415 0.8008 -0.5834 +36484TIP3 H119515 11.169 4.613 20.534 0.0806 0.4761 0.0244 +36484TIP3 H219516 11.272 4.517 20.592 1.0277 0.8743 -0.9713 +36485TIP3 OH219517 7.749 9.491 21.987 -0.3716 -0.2793 -0.3882 +36485TIP3 H119518 7.811 9.562 21.971 -0.5349 -0.1605 -0.4946 +36485TIP3 H219519 7.798 9.428 22.041 0.0462 -0.4790 -0.9749 +36486TIP3 OH219520 7.780 5.993 21.732 -0.4288 0.0071 0.3424 +36486TIP3 H119521 7.733 6.018 21.653 0.4519 1.2279 0.1803 +36486TIP3 H219522 7.723 6.022 21.804 -0.2556 0.8420 0.1498 +36487TIP3 OH219523 7.019 0.006 19.442 0.3778 -0.3085 0.1692 +36487TIP3 H119524 7.000 -0.022 19.531 1.6408 -2.0155 -0.0520 +36487TIP3 H219525 7.041 0.099 19.450 -1.0071 -0.0562 1.3788 +36488TIP3 OH219526 1.349 3.392 22.312 0.5599 -0.0599 -0.0020 +36488TIP3 H119527 1.271 3.344 22.284 -1.0733 1.8636 0.9681 +36488TIP3 H219528 1.399 3.406 22.232 -1.5454 1.1014 -1.2068 +36489TIP3 OH219529 10.882 2.142 18.895 -0.4940 0.3692 0.1751 +36489TIP3 H119530 10.976 2.135 18.878 -0.5066 1.7571 -0.5784 +36489TIP3 H219531 10.842 2.140 18.808 -1.2861 -1.3134 0.5217 +36490TIP3 OH219532 10.114 10.336 20.837 -0.3922 1.0248 0.1571 +36490TIP3 H119533 10.057 10.372 20.769 -0.1857 0.0846 -0.5318 +36490TIP3 H219534 10.202 10.345 20.802 -0.3538 -0.4773 -0.2342 +36491TIP3 OH219535 8.158 2.040 19.519 -0.3209 -0.1871 0.4019 +36491TIP3 H119536 8.190 2.067 19.605 -1.2623 0.1490 0.6638 +36491TIP3 H219537 8.067 2.014 19.535 0.1111 -2.1925 -0.1028 +36492TIP3 OH219538 10.070 1.288 2.827 -0.1402 -1.0750 0.5407 +36492TIP3 H119539 10.015 1.367 2.827 1.4228 0.0868 -1.1316 +36492TIP3 H219540 10.157 1.320 2.850 0.6811 -2.1733 -0.9445 +36493TIP3 OH219541 9.418 2.020 19.700 -0.6804 0.2734 0.1649 +36493TIP3 H119542 9.396 2.105 19.739 0.7333 -0.2365 2.2298 +36493TIP3 H219543 9.345 1.964 19.725 -1.0534 0.5719 -0.2210 +36494TIP3 OH219544 8.411 1.294 21.148 -0.7015 0.2941 0.2077 +36494TIP3 H119545 8.481 1.267 21.208 0.2349 -1.2436 -1.4685 +36494TIP3 H219546 8.362 1.214 21.131 -1.1975 0.7784 -0.7510 +36495TIP3 OH219547 6.111 6.105 21.492 -0.3815 -0.2293 -0.1775 +36495TIP3 H119548 6.182 6.164 21.518 -0.5517 -0.6097 1.2351 +36495TIP3 H219549 6.097 6.050 21.569 -2.9631 0.5683 0.0205 +36496TIP3 OH219550 6.620 9.421 19.171 -0.0153 0.5014 0.2537 +36496TIP3 H119551 6.551 9.478 19.203 -0.1166 0.1392 0.6929 +36496TIP3 H219552 6.574 9.356 19.117 0.0391 0.5402 0.1608 +36497TIP3 OH219553 3.277 7.809 20.508 -0.5590 0.7395 -0.5740 +36497TIP3 H119554 3.255 7.893 20.549 0.8811 1.8152 -1.9133 +36497TIP3 H219555 3.195 7.780 20.467 -1.3869 0.8391 0.9384 +36498TIP3 OH219556 2.242 8.067 20.757 -0.3372 -0.0214 -0.0519 +36498TIP3 H119557 2.212 7.995 20.702 -2.4388 -2.0338 3.2915 +36498TIP3 H219558 2.310 8.028 20.813 0.5588 1.4320 -0.0838 +36499TIP3 OH219559 10.355 3.477 21.672 -0.3503 0.2004 0.2560 +36499TIP3 H119560 10.416 3.516 21.609 0.1039 0.2169 0.6941 +36499TIP3 H219561 10.306 3.552 21.706 -1.7324 0.0268 -1.2339 +36500TIP3 OH219562 2.791 5.464 21.399 0.1319 0.1216 0.1545 +36500TIP3 H119563 2.734 5.511 21.460 -0.5476 -1.4920 0.8569 +36500TIP3 H219564 2.739 5.388 21.373 0.4901 0.6466 -2.3221 +36501TIP3 OH219565 10.849 11.203 21.578 0.0535 -0.5515 0.2303 +36501TIP3 H119566 10.902 11.258 21.520 -0.7386 0.3079 0.3037 +36501TIP3 H219567 10.759 11.216 21.549 -0.3572 -0.1255 1.6239 +36502TIP3 OH219568 1.176 5.544 22.500 0.2787 0.2522 -0.3434 +36502TIP3 H119569 1.208 5.504 22.420 0.4488 -1.4710 0.5547 +36502TIP3 H219570 1.225 5.626 22.507 1.3139 -0.2654 -1.2375 +36503TIP3 OH219571 11.492 3.519 19.493 -0.2129 -0.5433 0.0881 +36503TIP3 H119572 11.573 3.467 19.494 -0.4221 -0.8613 1.4873 +36503TIP3 H219573 11.429 3.466 19.541 -1.2294 -0.2189 -0.8635 +36504TIP3 OH219574 6.648 8.790 21.037 0.1377 0.6471 0.2751 +36504TIP3 H119575 6.579 8.798 20.972 0.8394 0.0539 -0.5582 +36504TIP3 H219576 6.629 8.859 21.101 -0.4713 1.3420 -0.6330 +36505TIP3 OH219577 8.947 3.278 20.427 0.0368 -0.0925 -0.0499 +36505TIP3 H119578 8.869 3.265 20.481 -0.7923 0.6933 -1.0257 +36505TIP3 H219579 8.961 3.372 20.428 -0.5638 0.0598 -1.9426 +36506TIP3 OH219580 7.866 10.592 0.010 0.1554 -0.0709 0.5562 +36506TIP3 H119581 7.874 10.686 0.028 -2.1449 0.5475 -1.1400 +36506TIP3 H219582 7.956 10.560 0.013 0.9914 2.1173 1.4624 +36507TIP3 OH219583 6.302 7.134 2.673 -0.0291 -0.4039 0.2333 +36507TIP3 H119584 6.386 7.087 2.675 -1.5071 -3.2751 0.0675 +36507TIP3 H219585 6.318 7.208 2.613 2.3390 -0.8770 0.1710 +36508TIP3 OH219586 1.505 11.424 21.870 -0.2873 -0.2019 0.2754 +36508TIP3 H119587 1.569 11.370 21.917 1.6971 1.1292 -0.7687 +36508TIP3 H219588 1.538 11.428 21.780 -1.2537 1.4090 -0.0509 +36509TIP3 OH219589 6.986 3.407 2.703 -0.1131 0.1449 -0.0559 +36509TIP3 H119590 7.033 3.398 2.786 -2.4549 -3.1015 1.1217 +36509TIP3 H219591 7.041 3.363 2.639 0.6681 0.7285 0.1886 +36510TIP3 OH219592 11.106 4.095 20.740 -0.1174 0.3092 0.1864 +36510TIP3 H119593 11.105 4.128 20.830 0.3287 1.8759 -0.3504 +36510TIP3 H219594 11.148 4.165 20.690 1.7338 -1.4834 -0.8939 +36511TIP3 OH219595 9.685 6.886 1.007 0.5375 -0.2739 -0.0187 +36511TIP3 H119596 9.654 6.842 0.928 -0.0235 0.9503 -0.4967 +36511TIP3 H219597 9.774 6.913 0.987 0.1395 0.7185 -0.5518 +36512TIP3 OH219598 7.741 7.947 19.611 0.3340 -0.0701 0.4659 +36512TIP3 H119599 7.649 7.921 19.620 0.5789 -0.7739 0.9922 +36512TIP3 H219600 7.741 8.009 19.538 -0.6387 0.3379 0.7993 +36513TIP3 OH219601 8.177 7.482 2.424 -0.1744 -0.1682 0.3276 +36513TIP3 H119602 8.182 7.390 2.399 0.8273 0.4383 -1.8579 +36513TIP3 H219603 8.187 7.481 2.520 1.1909 -2.2147 0.2232 +36514TIP3 OH219604 4.493 5.900 18.832 -0.0512 -0.0220 0.4359 +36514TIP3 H119605 4.460 5.879 18.745 -1.9542 1.8214 0.6311 +36514TIP3 H219606 4.588 5.908 18.821 -0.1749 -0.5936 -1.2879 +36515TIP3 OH219607 2.547 1.099 19.059 0.3664 0.0401 -0.0208 +36515TIP3 H119608 2.595 1.128 19.137 0.2665 -1.0017 0.4478 +36515TIP3 H219609 2.537 1.004 19.071 -2.6953 0.3215 0.4163 +36516TIP3 OH219610 0.252 6.723 2.855 -0.1647 0.4545 -0.0262 +36516TIP3 H119611 0.195 6.719 2.778 -2.8474 -2.3314 1.8987 +36516TIP3 H219612 0.198 6.763 2.923 0.0717 -2.2111 1.8676 +36517TIP3 OH219613 2.820 10.095 22.177 -0.3703 0.4720 -0.3547 +36517TIP3 H119614 2.908 10.093 22.213 -0.4745 1.1775 -0.0553 +36517TIP3 H219615 2.762 10.095 22.253 -0.6559 -0.6279 -0.5506 +36518TIP3 OH219616 4.889 8.559 20.790 -0.0572 -0.1457 0.5640 +36518TIP3 H119617 4.864 8.486 20.733 0.1717 -1.1439 1.6769 +36518TIP3 H219618 4.863 8.638 20.742 0.9624 -0.8909 -1.2997 +36519TIP3 OH219619 8.361 3.818 2.257 -0.4501 -0.0320 -0.7473 +36519TIP3 H119620 8.454 3.818 2.277 -0.7071 -1.1485 0.6075 +36519TIP3 H219621 8.357 3.826 2.162 1.0255 -0.0845 -0.8366 +36520TIP3 OH219622 7.723 6.981 21.494 -0.4028 0.7727 0.0369 +36520TIP3 H119623 7.709 7.070 21.526 -1.8657 0.6801 -0.2823 +36520TIP3 H219624 7.657 6.969 21.426 -1.8978 -1.3674 1.7140 +36521TIP3 OH219625 11.348 8.107 0.589 -0.2393 -0.1541 0.0282 +36521TIP3 H119626 11.429 8.065 0.559 0.8968 1.1716 1.0804 +36521TIP3 H219627 11.279 8.045 0.566 1.2479 -2.1505 0.6525 +36522TIP3 OH219628 2.912 4.388 21.931 -0.4314 0.2009 0.7453 +36522TIP3 H119629 2.825 4.412 21.965 -0.3383 0.9059 0.5058 +36522TIP3 H219630 2.893 4.333 21.854 -0.6525 -0.2886 1.1412 +36523TIP3 OH219631 11.553 3.923 18.944 0.1411 0.0479 0.1681 +36523TIP3 H119632 11.561 3.942 19.037 0.4219 1.6701 -0.1544 +36523TIP3 H219633 11.459 3.911 18.930 -0.1997 2.2198 0.2717 +36524TIP3 OH219634 8.425 5.703 20.015 0.6554 0.2378 -0.2542 +36524TIP3 H119635 8.332 5.725 20.023 0.0412 -2.6226 2.0418 +36524TIP3 H219636 8.431 5.658 19.931 -0.2310 -0.3368 -0.0285 +36525TIP3 OH219637 1.766 1.591 19.522 0.0424 -0.2073 -0.3734 +36525TIP3 H119638 1.846 1.546 19.549 1.4699 1.4226 -1.6675 +36525TIP3 H219639 1.739 1.640 19.600 1.4682 0.7940 -0.4671 +36526TIP3 OH219640 9.898 5.575 20.633 -0.1567 0.6700 0.5596 +36526TIP3 H119641 9.917 5.554 20.542 -2.3495 -0.6775 0.3387 +36526TIP3 H219642 9.899 5.491 20.679 0.1089 1.2301 1.6270 +36527TIP3 OH219643 4.381 3.952 3.832 -0.0560 0.2463 0.9280 +36527TIP3 H119644 4.395 3.924 3.742 1.2302 1.6181 0.6818 +36527TIP3 H219645 4.302 3.904 3.859 0.6807 -1.7568 -0.2289 +36528TIP3 OH219646 4.632 6.205 19.527 -0.2202 0.2877 0.1513 +36528TIP3 H119647 4.724 6.180 19.523 -0.5432 -1.3696 1.4574 +36528TIP3 H219648 4.585 6.128 19.495 -1.2260 -0.2780 2.7217 +36529TIP3 OH219649 8.249 0.813 2.364 -0.3442 -0.0237 0.3645 +36529TIP3 H119650 8.289 0.726 2.365 -0.7203 -0.2810 -1.6427 +36529TIP3 H219651 8.304 0.864 2.304 -0.9188 0.7148 0.4525 +36530TIP3 OH219652 7.976 8.258 1.504 0.2776 -0.3221 0.4935 +36530TIP3 H119653 7.901 8.219 1.459 0.6192 -1.6657 1.0399 +36530TIP3 H219654 7.936 8.315 1.571 -0.2580 -0.8727 0.6543 +36531TIP3 OH219655 4.006 0.326 1.793 -0.3215 0.0410 0.1206 +36531TIP3 H119656 3.996 0.421 1.789 0.7082 0.2713 1.8405 +36531TIP3 H219657 3.916 0.293 1.795 -0.7228 1.1144 1.3733 +36532TIP3 OH219658 8.430 11.159 21.658 -0.0867 -0.4087 0.2494 +36532TIP3 H119659 8.501 11.184 21.717 -0.5395 0.5238 0.4187 +36532TIP3 H219660 8.434 11.224 21.587 -2.2536 1.2134 1.4656 +36533TIP3 OH219661 7.106 3.016 19.267 0.4635 0.6097 0.2026 +36533TIP3 H119662 7.133 2.950 19.204 2.1060 1.4693 -0.0535 +36533TIP3 H219663 7.170 3.010 19.338 -0.6481 0.4759 1.2330 +36534TIP3 OH219664 10.772 1.210 2.837 -0.0707 0.1651 0.2061 +36534TIP3 H119665 10.813 1.135 2.794 1.3009 -0.1265 1.9202 +36534TIP3 H219666 10.810 1.286 2.794 -1.6141 -0.0482 -1.6785 +36535TIP3 OH219667 7.864 2.538 22.209 0.7613 0.5009 -0.4064 +36535TIP3 H119668 7.810 2.605 22.166 2.7983 2.2158 -0.4551 +36535TIP3 H219669 7.902 2.488 22.137 -0.7845 -0.8122 -0.3697 +36536TIP3 OH219670 7.512 7.096 0.892 -0.5966 0.0427 -0.4459 +36536TIP3 H119671 7.584 7.116 0.832 0.3191 -0.2909 0.5121 +36536TIP3 H219672 7.438 7.075 0.835 -0.2068 1.2668 -1.4529 +36537TIP3 OH219673 9.424 8.143 0.367 0.4290 0.1782 0.0905 +36537TIP3 H119674 9.452 8.219 0.418 1.0416 0.7883 -1.1175 +36537TIP3 H219675 9.394 8.179 0.283 -0.5148 -0.8062 -0.0138 +36538TIP3 OH219676 8.746 1.037 0.731 1.1579 -0.3306 0.3095 +36538TIP3 H119677 8.710 0.948 0.723 -0.4761 0.2826 0.3102 +36538TIP3 H219678 8.834 1.025 0.767 0.6532 -1.9093 1.0990 +36539TIP3 OH219679 0.709 3.807 1.148 0.5886 -0.2735 0.2677 +36539TIP3 H119680 0.616 3.783 1.149 0.3880 0.0870 -2.2494 +36539TIP3 H219681 0.732 3.819 1.240 -2.0227 0.2395 0.9364 +36540TIP3 OH219682 5.086 1.407 20.579 -0.2674 0.3558 0.8661 +36540TIP3 H119683 5.118 1.365 20.499 -2.3347 1.4006 -0.5928 +36540TIP3 H219684 4.996 1.376 20.588 -0.9780 2.3500 1.2199 +36541TIP3 OH219685 11.245 10.392 21.131 0.3693 0.1348 0.1476 +36541TIP3 H119686 11.339 10.405 21.137 0.2025 1.5112 0.1091 +36541TIP3 H219687 11.218 10.443 21.055 -0.3029 -0.9215 -0.3420 +36542TIP3 OH219688 10.999 5.352 20.076 -0.0015 -0.0785 0.2124 +36542TIP3 H119689 11.018 5.321 19.987 2.1185 0.0695 0.5580 +36542TIP3 H219690 10.999 5.447 20.069 -1.3580 -0.0652 0.1185 +36543TIP3 OH219691 1.674 4.924 0.477 0.2172 0.2364 0.1683 +36543TIP3 H119692 1.579 4.932 0.485 0.1532 -1.9023 2.8754 +36543TIP3 H219693 1.689 4.909 0.384 -1.9748 1.3768 -0.4507 +36544TIP3 OH219694 10.762 1.795 1.035 -0.4376 0.6004 0.2717 +36544TIP3 H119695 10.726 1.791 1.123 0.1462 -1.3914 0.4618 +36544TIP3 H219696 10.741 1.710 0.996 -1.2404 1.6503 -1.7512 +36545TIP3 OH219697 11.355 2.752 18.789 0.0280 0.4421 -0.2395 +36545TIP3 H119698 11.442 2.793 18.784 -0.0864 0.7941 0.5278 +36545TIP3 H219699 11.371 2.660 18.772 0.7039 0.3397 0.8340 +36546TIP3 OH219700 2.770 7.410 1.707 -0.1200 -0.6730 0.0034 +36546TIP3 H119701 2.716 7.420 1.786 -0.5595 0.2821 -0.4081 +36546TIP3 H219702 2.710 7.377 1.641 -0.3143 0.7621 -0.5632 +36547TIP3 OH219703 2.391 3.729 0.728 -0.3632 -0.1766 -0.1320 +36547TIP3 H119704 2.445 3.661 0.687 -0.2466 0.2119 -0.6329 +36547TIP3 H219705 2.403 3.806 0.672 -2.9585 -0.5896 -1.4111 +36548TIP3 OH219706 1.735 4.998 20.907 -0.1742 0.1953 -0.5760 +36548TIP3 H119707 1.735 5.027 20.998 1.6348 0.3452 -0.5983 +36548TIP3 H219708 1.705 5.075 20.858 0.2441 0.5821 -0.2369 +36549TIP3 OH219709 4.309 8.600 22.313 -0.8897 0.2831 0.0538 +36549TIP3 H119710 4.270 8.529 22.262 2.4682 0.7763 -3.6208 +36549TIP3 H219711 4.369 8.556 22.373 -0.4986 -0.0939 -0.6036 +36550TIP3 OH219712 9.232 2.962 21.732 -0.0488 0.1224 0.2922 +36550TIP3 H119713 9.150 2.959 21.781 -0.0711 1.6678 0.3928 +36550TIP3 H219714 9.206 2.945 21.641 -0.2858 -0.7068 0.5068 +36551TIP3 OH219715 10.017 4.690 19.640 0.3846 0.2362 -0.2914 +36551TIP3 H119716 10.029 4.778 19.674 -0.8924 -0.4082 1.9987 +36551TIP3 H219717 10.022 4.633 19.717 -0.0733 -1.5774 -1.5270 +36552TIP3 OH219718 0.593 1.419 20.427 -0.1151 -0.0609 -0.5699 +36552TIP3 H119719 0.559 1.378 20.507 -2.4290 -0.3318 -1.6079 +36552TIP3 H219720 0.553 1.368 20.356 0.8591 0.9800 -1.9046 +36553TIP3 OH219721 6.298 2.929 0.683 -0.0752 0.1802 -0.4429 +36553TIP3 H119722 6.220 2.930 0.627 -1.3920 -1.7414 1.1874 +36553TIP3 H219723 6.355 2.863 0.644 -0.2876 -0.0206 -0.4184 +36554TIP3 OH219724 9.027 7.282 18.908 0.4660 -0.1544 -0.3369 +36554TIP3 H119725 9.118 7.252 18.901 0.6118 0.2888 -0.3654 +36554TIP3 H219726 9.002 7.261 18.998 0.6768 -0.0522 -0.2535 +36555TIP3 OH219727 8.446 4.333 21.415 0.4349 0.2419 -0.4991 +36555TIP3 H119728 8.526 4.381 21.432 1.6156 -2.0277 0.8844 +36555TIP3 H219729 8.380 4.375 21.470 1.5003 0.1123 0.9216 +36556TIP3 OH219730 2.849 6.763 21.261 0.0823 -0.2189 0.0133 +36556TIP3 H119731 2.913 6.752 21.331 1.4815 -0.3410 -1.2156 +36556TIP3 H219732 2.772 6.716 21.291 0.9272 -0.9613 1.1131 +36557TIP3 OH219733 3.977 5.269 1.383 0.2194 -0.3426 -0.6042 +36557TIP3 H119734 4.033 5.192 1.394 1.0245 0.4121 0.8497 +36557TIP3 H219735 4.034 5.334 1.343 -0.2107 -0.2082 -1.0066 +36558TIP3 OH219736 8.478 9.546 18.919 -0.0382 0.2167 -0.4442 +36558TIP3 H119737 8.451 9.459 18.889 -0.4539 -0.0416 0.6277 +36558TIP3 H219738 8.535 9.529 18.994 1.8893 0.8140 -1.7106 +36559TIP3 OH219739 6.248 5.608 22.291 0.1337 -0.3647 -0.1184 +36559TIP3 H119740 6.186 5.542 22.261 -1.1817 -0.2120 2.0376 +36559TIP3 H219741 6.277 5.577 22.377 -0.7678 1.9243 1.1285 +36560TIP3 OH219742 2.541 9.195 1.678 -0.2898 -0.2701 -0.2517 +36560TIP3 H119743 2.487 9.180 1.600 0.5646 -2.5183 -0.4685 +36560TIP3 H219744 2.607 9.258 1.649 -0.7172 -0.1320 -0.9735 +36561TIP3 OH219745 0.554 8.794 20.124 -0.4854 0.0714 0.6601 +36561TIP3 H119746 0.496 8.846 20.069 1.6864 0.2910 -1.5601 +36561TIP3 H219747 0.528 8.704 20.108 -0.0482 0.1500 -0.5524 +36562TIP3 OH219748 4.517 6.341 19.749 -0.1152 -0.1789 -0.0693 +36562TIP3 H119749 4.512 6.273 19.682 2.3495 -1.0528 0.5449 +36562TIP3 H219750 4.567 6.412 19.709 -1.4515 0.7286 -0.2143 +36563TIP3 OH219751 9.950 7.340 21.759 0.0893 0.7309 -0.2724 +36563TIP3 H119752 9.910 7.427 21.762 2.2376 1.8097 -0.9640 +36563TIP3 H219753 9.988 7.328 21.846 -0.7304 0.1885 0.0219 +36564TIP3 OH219754 7.841 3.713 20.507 0.6340 0.2513 -0.7997 +36564TIP3 H119755 7.901 3.765 20.454 -0.3691 0.5299 -1.7201 +36564TIP3 H219756 7.765 3.700 20.449 -0.2589 0.0824 0.3854 +36565TIP3 OH219757 7.045 9.520 19.794 -0.0190 -0.2948 0.0697 +36565TIP3 H119758 6.988 9.549 19.866 -0.8767 -0.1897 -0.6356 +36565TIP3 H219759 7.000 9.549 19.715 1.1938 0.0996 -0.5055 +36566TIP3 OH219760 2.374 9.953 1.605 0.0606 0.0818 0.8335 +36566TIP3 H119761 2.351 9.870 1.562 1.3910 0.3705 -0.4862 +36566TIP3 H219762 2.307 9.963 1.673 -1.4284 -0.9797 -0.3901 +36567TIP3 OH219763 4.144 10.590 20.486 -0.5234 0.3264 -0.4823 +36567TIP3 H119764 4.224 10.542 20.464 -0.3411 1.5484 -2.8173 +36567TIP3 H219765 4.074 10.525 20.480 0.2172 -0.7516 1.5425 +36568TIP3 OH219766 8.313 10.036 19.943 0.3889 -0.4801 0.3199 +36568TIP3 H119767 8.295 10.118 19.897 -0.4946 -0.9367 -0.1800 +36568TIP3 H219768 8.408 10.027 19.941 0.4141 -0.0527 -0.6465 +36569TIP3 OH219769 7.623 4.562 0.512 0.4892 -0.0652 0.0624 +36569TIP3 H119770 7.550 4.533 0.567 1.4571 -0.3855 1.2172 +36569TIP3 H219771 7.698 4.511 0.543 1.3211 0.6476 -0.7365 +36570TIP3 OH219772 -0.000 2.925 20.862 0.4105 0.3105 0.1545 +36570TIP3 H119773 -0.018 2.831 20.851 -0.3980 0.3812 0.7872 +36570TIP3 H219774 0.035 2.953 20.777 -1.5161 -0.0755 -0.8253 +36571TIP3 OH219775 5.358 3.708 3.834 -0.3576 -0.1480 0.5201 +36571TIP3 H119776 5.385 3.781 3.889 1.0041 -0.0787 -0.1889 +36571TIP3 H219777 5.399 3.726 3.749 0.7765 -2.1836 0.5867 +36572TIP3 OH219778 0.635 0.302 19.174 -0.0993 -0.3794 0.1751 +36572TIP3 H119779 0.640 0.207 19.184 -0.6259 -0.7860 -2.6373 +36572TIP3 H219780 0.644 0.317 19.080 2.7548 2.5780 0.7425 +36573TIP3 OH219781 10.868 10.868 22.032 -0.7159 0.4261 0.1254 +36573TIP3 H119782 10.850 10.786 22.078 -0.1182 0.2409 0.0385 +36573TIP3 H219783 10.853 10.937 22.098 -1.1622 0.2458 0.2131 +36574TIP3 OH219784 10.744 7.910 20.331 0.2351 0.6270 0.1501 +36574TIP3 H119785 10.667 7.855 20.317 0.5236 -0.1132 1.3065 +36574TIP3 H219786 10.815 7.864 20.285 0.3384 0.3633 0.5632 +36575TIP3 OH219787 0.256 5.207 1.828 -0.3936 -0.1102 -0.6392 +36575TIP3 H119788 0.257 5.187 1.734 0.6594 1.5177 -1.0157 +36575TIP3 H219789 0.244 5.302 1.832 1.1924 0.0690 0.8200 +36576TIP3 OH219790 10.911 7.829 3.671 -0.0797 -0.3464 -0.5221 +36576TIP3 H119791 10.996 7.872 3.660 0.0456 -0.3734 0.2870 +36576TIP3 H219792 10.931 7.736 3.672 0.4223 -0.3422 3.3808 +36577TIP3 OH219793 1.516 4.302 20.220 0.4450 0.0241 0.5006 +36577TIP3 H119794 1.507 4.248 20.298 -0.4213 -3.0203 -1.5046 +36577TIP3 H219795 1.453 4.373 20.232 -0.0844 -0.6961 2.2892 +36578TIP3 OH219796 7.726 4.428 19.764 -0.3979 -0.0376 0.1726 +36578TIP3 H119797 7.704 4.479 19.842 1.0813 -1.9920 1.9792 +36578TIP3 H219798 7.665 4.355 19.764 0.4004 -0.7150 0.2147 +36579TIP3 OH219799 10.745 8.839 1.301 -0.2137 -0.0065 -0.4241 +36579TIP3 H119800 10.678 8.785 1.342 -2.0472 0.5890 -2.4252 +36579TIP3 H219801 10.753 8.915 1.358 -0.2032 -0.7349 0.5637 +36580TIP3 OH219802 7.697 6.896 1.540 -0.4193 -0.2279 0.1705 +36580TIP3 H119803 7.624 6.840 1.516 -1.7965 1.5480 0.0162 +36580TIP3 H219804 7.711 6.878 1.634 1.4024 -3.1843 -0.5336 +36581TIP3 OH219805 0.288 5.614 1.966 -0.1038 -0.2705 0.1345 +36581TIP3 H119806 0.281 5.564 1.884 -1.2113 0.1737 -0.0621 +36581TIP3 H219807 0.325 5.552 2.029 0.2155 -0.7951 -0.5479 +36582TIP3 OH219808 9.831 8.039 18.897 0.4250 -0.2423 -0.3526 +36582TIP3 H119809 9.915 8.007 18.864 1.3009 1.6517 -0.1180 +36582TIP3 H219810 9.780 8.059 18.818 0.5090 -0.6320 -0.5052 +36583TIP3 OH219811 1.315 2.567 1.644 -0.0067 -0.1530 0.5273 +36583TIP3 H119812 1.378 2.502 1.676 -1.3747 -0.4466 2.8759 +36583TIP3 H219813 1.302 2.626 1.719 -1.9472 0.3178 -0.1258 +36584TIP3 OH219814 8.590 9.713 20.155 -0.1882 -0.5079 -0.8284 +36584TIP3 H119815 8.664 9.774 20.156 -0.7117 0.1222 -0.0552 +36584TIP3 H219816 8.611 9.649 20.223 -1.7355 1.3880 1.5848 +36585TIP3 OH219817 8.613 10.825 19.797 0.1829 0.7228 0.0551 +36585TIP3 H119818 8.521 10.810 19.776 0.1391 0.9314 0.1040 +36585TIP3 H219819 8.659 10.818 19.713 0.2913 -0.6552 0.1972 +36586TIP3 OH219820 0.877 2.798 22.455 0.0186 -0.1014 0.5619 +36586TIP3 H119821 0.826 2.733 22.407 -0.1713 -0.5466 1.3556 +36586TIP3 H219822 0.918 2.851 22.386 0.4198 -1.2411 -0.0984 +36587TIP3 OH219823 7.174 6.426 22.543 -0.1707 -0.4231 0.2027 +36587TIP3 H119824 7.159 6.479 22.465 -2.2667 0.5532 1.2018 +36587TIP3 H219825 7.214 6.345 22.510 -2.3393 -0.6749 -2.1036 +36588TIP3 OH219826 10.973 7.146 1.067 0.4459 0.4121 -0.2609 +36588TIP3 H119827 10.973 7.123 1.160 -0.6668 -1.0911 -0.6018 +36588TIP3 H219828 11.048 7.098 1.031 0.4440 0.4171 -0.2715 +36589TIP3 OH219829 9.693 0.813 21.883 -0.0363 -0.6235 -0.1428 +36589TIP3 H119830 9.761 0.871 21.851 0.4903 0.1458 2.1282 +36589TIP3 H219831 9.621 0.822 21.820 0.4278 1.7162 -0.4311 +36590TIP3 OH219832 6.020 3.041 1.461 -0.5748 -0.3025 -0.2923 +36590TIP3 H119833 6.070 2.991 1.526 -3.7257 0.4832 3.0723 +36590TIP3 H219834 6.034 3.132 1.485 -0.6019 0.1221 -1.7837 +36591TIP3 OH219835 10.971 4.377 21.718 0.1320 -0.3049 -0.3497 +36591TIP3 H119836 11.024 4.297 21.725 -0.3413 -0.4583 2.2090 +36591TIP3 H219837 11.035 4.448 21.720 0.3917 -0.5503 0.4711 +36592TIP3 OH219838 10.953 5.297 21.410 -0.0341 -0.5585 0.6625 +36592TIP3 H119839 11.015 5.366 21.387 -1.5009 0.7597 0.4776 +36592TIP3 H219840 11.006 5.218 21.415 1.1019 -0.2853 -3.3586 +36593TIP3 OH219841 6.643 10.493 21.742 -0.0510 -0.5873 -0.2168 +36593TIP3 H119842 6.574 10.483 21.807 -0.9955 -0.0947 -1.1071 +36593TIP3 H219843 6.634 10.583 21.711 0.3486 -0.8184 -1.0371 +36594TIP3 OH219844 9.581 4.637 3.047 1.0708 -0.0864 0.2691 +36594TIP3 H119845 9.558 4.699 3.116 2.5209 1.6325 -0.7426 +36594TIP3 H219846 9.611 4.691 2.974 0.8005 -1.9139 -1.2721 +36595TIP3 OH219847 7.339 11.530 18.757 0.6049 0.3779 0.1114 +36595TIP3 H119848 7.327 11.618 18.723 1.3236 0.2873 -0.3943 +36595TIP3 H219849 7.362 11.542 18.849 -0.9452 0.6382 0.4990 +36596TIP3 OH219850 6.078 6.638 2.962 -0.0353 0.2359 -0.0195 +36596TIP3 H119851 6.007 6.690 2.925 -0.0023 -0.0251 -0.4522 +36596TIP3 H219852 6.090 6.566 2.901 0.1824 -0.0688 0.3739 +36597TIP3 OH219853 7.109 8.151 3.928 -0.2910 0.6472 0.0347 +36597TIP3 H119854 7.122 8.210 4.002 -1.9713 -0.0249 0.9103 +36597TIP3 H219855 7.037 8.191 3.879 -1.2050 -0.4777 0.4398 +36598TIP3 OH219856 0.685 9.087 0.499 -0.1556 0.1641 0.0410 +36598TIP3 H119857 0.606 9.105 0.550 1.0223 2.6725 1.1532 +36598TIP3 H219858 0.696 9.164 0.444 0.8179 -0.7558 -1.1231 +36599TIP3 OH219859 8.229 0.476 21.683 0.0724 -0.3961 0.5865 +36599TIP3 H119860 8.264 0.517 21.604 -0.6274 0.5217 0.7292 +36599TIP3 H219861 8.305 0.460 21.739 0.4587 -0.1432 0.1286 +36600TIP3 OH219862 2.081 7.495 19.432 -0.1063 0.6135 -0.4799 +36600TIP3 H119863 2.044 7.564 19.377 -1.5488 -0.0695 -0.4203 +36600TIP3 H219864 2.148 7.455 19.377 -0.9625 0.4811 -1.4718 +36601TIP3 OH219865 4.181 3.049 19.149 -0.4072 -0.0603 -0.5901 +36601TIP3 H119866 4.095 3.074 19.115 -1.1200 -1.9921 -0.3285 +36601TIP3 H219867 4.216 2.990 19.082 -1.2371 -2.8046 1.1914 +36602TIP3 OH219868 2.386 9.617 3.290 0.2326 0.2299 0.2988 +36602TIP3 H119869 2.319 9.628 3.224 0.1148 3.3217 0.7798 +36602TIP3 H219870 2.355 9.545 3.345 -2.5829 1.3248 0.3203 +36603TIP3 OH219871 1.221 8.164 3.016 -0.3315 -0.4545 -0.0162 +36603TIP3 H119872 1.221 8.239 2.956 0.2780 -0.0700 0.4536 +36603TIP3 H219873 1.253 8.091 2.963 -2.3304 -0.7610 -0.9023 +36604TIP3 OH219874 5.573 9.631 20.350 0.3061 0.1387 -0.2690 +36604TIP3 H119875 5.630 9.674 20.415 -0.9096 -0.1981 1.0683 +36604TIP3 H219876 5.616 9.548 20.332 0.9932 0.5115 -0.3965 +36605TIP3 OH219877 6.454 11.349 0.751 0.6560 0.2337 -0.4101 +36605TIP3 H119878 6.378 11.365 0.695 -0.3875 -0.0897 0.8489 +36605TIP3 H219879 6.516 11.301 0.696 -0.5541 -0.5256 -1.1420 +36606TIP3 OH219880 9.902 1.568 21.169 -0.0087 -0.5694 -0.3660 +36606TIP3 H119881 9.868 1.480 21.150 -0.6206 -0.6175 0.8605 +36606TIP3 H219882 9.862 1.591 21.253 0.0956 0.9166 -0.7125 +36607TIP3 OH219883 6.483 3.481 22.042 -0.0278 -0.6003 0.2013 +36607TIP3 H119884 6.401 3.484 22.090 0.2819 0.0666 0.7202 +36607TIP3 H219885 6.476 3.405 21.985 -1.3047 -0.1218 -0.3188 +36608TIP3 OH219886 4.044 2.705 21.787 0.2519 0.1511 0.0803 +36608TIP3 H119887 3.953 2.716 21.814 0.4770 0.4668 0.7457 +36608TIP3 H219888 4.091 2.777 21.830 0.9033 -0.3326 0.2033 +36609TIP3 OH219889 10.355 3.253 21.513 -0.2882 -0.6295 -0.0787 +36609TIP3 H119890 10.277 3.198 21.515 -1.0720 0.4548 0.0185 +36609TIP3 H219891 10.332 3.330 21.565 1.6983 -1.3431 2.0021 +36610TIP3 OH219892 1.011 10.578 20.042 -0.2960 0.0142 -0.4623 +36610TIP3 H119893 0.941 10.514 20.032 -0.4965 0.2361 -0.5106 +36610TIP3 H219894 0.979 10.655 19.995 -0.4284 0.4321 0.2966 +36611TIP3 OH219895 0.842 7.204 2.875 0.0637 0.0731 -0.0236 +36611TIP3 H119896 0.764 7.240 2.917 0.5539 0.5224 0.5291 +36611TIP3 H219897 0.915 7.248 2.919 0.5988 2.0893 -2.6621 +36612TIP3 OH219898 11.006 4.188 2.584 -0.5124 -0.0141 0.4526 +36612TIP3 H119899 10.928 4.239 2.562 0.2950 0.9018 -0.4304 +36612TIP3 H219900 11.079 4.246 2.562 0.4261 -0.1462 2.9722 +36613TIP3 OH219901 6.777 4.671 20.241 0.0577 -0.4468 0.2585 +36613TIP3 H119902 6.839 4.734 20.277 -0.9273 0.5457 0.2891 +36613TIP3 H219903 6.799 4.588 20.282 1.0922 -0.0275 0.5696 +36614TIP3 OH219904 3.314 9.935 21.680 0.3283 -0.3264 -0.1241 +36614TIP3 H119905 3.386 9.934 21.743 1.4601 -2.6454 -1.3107 +36614TIP3 H219906 3.269 9.851 21.695 -0.0994 -0.3814 -1.6005 +36615TIP3 OH219907 2.120 8.041 1.472 -0.0491 0.4782 -0.2294 +36615TIP3 H119908 2.210 8.072 1.481 0.1601 -0.3385 0.6061 +36615TIP3 H219909 2.076 8.110 1.422 0.7126 1.4931 0.4565 +36616TIP3 OH219910 2.323 2.008 21.786 -0.0699 -0.2118 0.0147 +36616TIP3 H119911 2.249 2.008 21.846 -0.6063 0.6580 -0.6061 +36616TIP3 H219912 2.315 1.927 21.736 -0.8875 0.0821 -0.3557 +36617TIP3 OH219913 4.771 7.931 20.213 0.0230 -0.2077 -0.3245 +36617TIP3 H119914 4.718 7.985 20.272 1.1154 -1.2849 1.7544 +36617TIP3 H219915 4.861 7.962 20.227 0.6063 -2.1638 0.5101 +36618TIP3 OH219916 0.965 0.537 3.353 0.3867 0.2999 0.1292 +36618TIP3 H119917 0.960 0.604 3.421 0.6211 -0.4077 0.8556 +36618TIP3 H219918 1.056 0.506 3.356 1.0595 1.7665 -1.9987 +36619TIP3 OH219919 7.984 3.388 19.588 -0.3990 -0.0530 0.4427 +36619TIP3 H119920 8.022 3.332 19.655 2.0070 1.0458 0.0904 +36619TIP3 H219921 7.936 3.328 19.531 1.1888 -1.6097 0.6767 +36620TIP3 OH219922 9.741 2.947 20.080 -0.0870 -0.4809 0.3703 +36620TIP3 H119923 9.737 3.017 20.015 -0.2393 -0.3638 0.5054 +36620TIP3 H219924 9.829 2.953 20.116 0.0336 -0.6118 0.1015 +36621TIP3 OH219925 7.594 4.977 3.492 -0.6180 0.3759 0.4461 +36621TIP3 H119926 7.688 4.964 3.476 -0.7088 -1.6981 1.2546 +36621TIP3 H219927 7.589 5.010 3.581 -0.6532 0.2257 0.5008 +36622TIP3 OH219928 5.128 1.477 20.091 -0.0870 -0.2269 0.2018 +36622TIP3 H119929 5.125 1.407 20.026 0.3410 0.5818 -0.7022 +36622TIP3 H219930 5.039 1.512 20.091 0.6214 1.8124 -2.2634 +36623TIP3 OH219931 6.788 2.386 0.832 -0.2388 -0.3511 -0.1073 +36623TIP3 H119932 6.864 2.422 0.878 -0.3224 -0.7520 0.3482 +36623TIP3 H219933 6.713 2.421 0.878 -0.3311 -0.1229 -0.4287 +36624TIP3 OH219934 3.970 10.061 0.011 -0.0551 0.3492 -0.8006 +36624TIP3 H119935 3.951 10.087 0.102 0.9824 -0.7074 -0.2603 +36624TIP3 H219936 4.009 10.139 -0.028 2.3938 -0.0819 0.6053 +36625TIP3 OH219937 1.133 10.290 19.981 -0.1778 -0.0453 -0.3118 +36625TIP3 H119938 1.114 10.287 20.075 0.9525 -0.9946 -0.0937 +36625TIP3 H219939 1.156 10.381 19.964 -1.1385 0.3053 0.1581 +36626TIP3 OH219940 0.900 0.143 1.037 1.2795 -0.6991 -0.2359 +36626TIP3 H119941 0.847 0.098 0.971 0.4189 0.1404 -0.1533 +36626TIP3 H219942 0.837 0.199 1.083 2.2404 0.3556 -0.1558 +36627TIP3 OH219943 7.787 6.093 19.105 -0.3950 -0.2836 -0.0737 +36627TIP3 H119944 7.725 6.056 19.168 -0.0288 1.2185 1.2418 +36627TIP3 H219945 7.831 6.163 19.154 -0.6636 1.4813 -2.2374 +36628TIP3 OH219946 1.189 7.388 19.726 -0.0111 0.1727 -0.1059 +36628TIP3 H119947 1.201 7.472 19.772 -3.0320 0.6238 0.0673 +36628TIP3 H219948 1.200 7.410 19.633 2.7269 -0.0424 0.0984 +36629TIP3 OH219949 7.607 4.792 21.812 -0.7425 0.4505 -0.3472 +36629TIP3 H119950 7.684 4.808 21.758 -1.3277 -0.6114 -1.5433 +36629TIP3 H219951 7.533 4.818 21.757 -1.3092 0.0677 0.2188 +36630TIP3 OH219952 2.702 6.595 21.441 -0.4661 -0.3370 0.1996 +36630TIP3 H119953 2.729 6.508 21.471 -0.7644 -0.0612 1.3249 +36630TIP3 H219954 2.666 6.637 21.519 2.9436 2.1368 0.6362 +36631TIP3 OH219955 9.300 2.193 1.833 0.3659 -0.2306 -0.5619 +36631TIP3 H119956 9.391 2.173 1.809 -0.6918 -3.0801 -2.8079 +36631TIP3 H219957 9.248 2.158 1.760 -2.5064 2.8237 -0.2255 +36632TIP3 OH219958 8.892 5.249 21.044 -0.2367 -0.3224 -0.8103 +36632TIP3 H119959 8.858 5.318 20.987 3.0511 1.6498 -0.6683 +36632TIP3 H219960 8.816 5.195 21.065 -2.7698 2.4746 -2.0476 +36633TIP3 OH219961 9.190 6.281 22.111 0.5445 0.0164 -0.1782 +36633TIP3 H119962 9.154 6.308 22.027 -1.0559 -0.9952 0.1284 +36633TIP3 H219963 9.163 6.190 22.120 0.0237 0.3109 1.7340 +36634TIP3 OH219964 0.299 11.104 0.820 0.8624 0.7340 0.3181 +36634TIP3 H119965 0.244 11.181 0.806 1.2846 1.0302 0.2733 +36634TIP3 H219966 0.331 11.082 0.732 0.6220 0.4151 0.3090 +36635TIP3 OH219967 3.480 8.692 21.884 0.3651 -0.1574 -0.3685 +36635TIP3 H119968 3.552 8.718 21.828 0.8891 0.1342 0.4291 +36635TIP3 H219969 3.466 8.766 21.942 0.9494 -1.0773 0.9974 +36636TIP3 OH219970 4.902 4.709 2.956 -0.3465 0.4997 0.2607 +36636TIP3 H119971 4.937 4.663 2.880 -1.2758 -0.8371 0.5990 +36636TIP3 H219972 4.910 4.802 2.935 0.4838 0.1682 -0.9591 +36637TIP3 OH219973 4.412 0.661 20.836 0.3517 0.7216 0.3406 +36637TIP3 H119974 4.492 0.625 20.799 0.3960 0.5313 0.6147 +36637TIP3 H219975 4.432 0.672 20.929 -0.6971 -1.5876 0.9247 +36638TIP3 OH219976 1.397 10.778 0.163 -0.0153 -0.4674 0.5849 +36638TIP3 H119977 1.390 10.865 0.204 -1.7398 -0.4335 0.2663 +36638TIP3 H219978 1.415 10.719 0.236 2.6348 0.2631 0.6610 +36639TIP3 OH219979 5.954 2.020 1.283 0.3906 0.0905 0.6708 +36639TIP3 H119980 6.049 2.029 1.272 0.6461 -0.2586 2.3689 +36639TIP3 H219981 5.933 1.936 1.244 0.3660 1.1598 -1.8142 +36640TIP3 OH219982 7.052 2.981 21.260 -0.5623 -0.3384 -1.0639 +36640TIP3 H119983 6.969 3.024 21.282 -0.7673 -1.0024 -0.5186 +36640TIP3 H219984 7.117 3.028 21.313 -0.7799 -0.6619 -0.4955 +36641TIP3 OH219985 1.947 6.473 19.677 0.4004 -0.0358 0.2078 +36641TIP3 H119986 1.989 6.556 19.656 -0.4911 0.6088 0.8748 +36641TIP3 H219987 1.946 6.471 19.773 0.0781 -0.6298 0.1941 +36642TIP3 OH219988 8.294 8.645 19.179 -0.0424 0.1617 0.3369 +36642TIP3 H119989 8.240 8.713 19.138 0.3034 0.7424 0.8313 +36642TIP3 H219990 8.383 8.679 19.175 0.8504 -1.9987 -3.0902 +36643TIP3 OH219991 1.509 1.450 20.829 0.0600 0.2166 0.4805 +36643TIP3 H119992 1.446 1.385 20.799 1.0868 -1.1498 1.1648 +36643TIP3 H219993 1.561 1.471 20.752 0.4108 -0.6094 0.4799 +36644TIP3 OH219994 6.905 0.314 0.557 0.0449 0.6840 0.3697 +36644TIP3 H119995 6.993 0.347 0.539 0.6907 -0.7328 0.7912 +36644TIP3 H219996 6.895 0.326 0.652 0.6732 -1.1164 0.7069 +36645TIP3 OH219997 0.865 11.187 3.076 -0.8262 0.2603 0.4358 +36645TIP3 H119998 0.897 11.272 3.047 -1.0344 -0.5715 -2.5808 +36645TIP3 H219999 0.941 11.145 3.117 0.1135 0.8051 -0.7013 +36646TIP3 OH220000 10.029 8.212 21.056 -0.3358 0.0402 0.2052 +36646TIP3 H120001 10.122 8.204 21.037 0.5068 1.2599 3.2079 +36646TIP3 H220002 10.005 8.128 21.094 0.2439 0.5591 1.7881 +36647TIP3 OH220003 2.021 4.237 22.100 0.1402 -0.3832 -0.2176 +36647TIP3 H120004 2.101 4.265 22.144 0.3160 -1.0926 -0.0618 +36647TIP3 H220005 2.004 4.305 22.035 2.3012 -1.4343 -2.0248 +36648TIP3 OH220006 1.898 3.240 22.159 0.0600 -0.4206 -0.4939 +36648TIP3 H120007 1.984 3.263 22.122 0.6959 -0.2530 1.0093 +36648TIP3 H220008 1.894 3.145 22.151 -0.4559 -0.2852 -2.2780 +36649TIP3 OH220009 9.327 2.640 1.304 0.0986 -0.5473 0.6383 +36649TIP3 H120010 9.324 2.581 1.228 2.6784 0.4340 -0.3342 +36649TIP3 H220011 9.397 2.605 1.359 -0.0017 0.2245 1.2748 +36650TIP3 OH220012 6.090 5.938 20.498 0.1418 -0.0701 -0.0738 +36650TIP3 H120013 6.105 5.914 20.589 0.2833 0.7454 0.1257 +36650TIP3 H220014 6.161 5.894 20.450 -0.4174 -1.1782 0.0889 +36651TIP3 OH220015 10.032 6.308 0.789 -0.3898 -0.2705 -0.1001 +36651TIP3 H120016 10.116 6.310 0.835 -0.6548 0.2987 0.3912 +36651TIP3 H220017 9.994 6.395 0.806 -2.3380 -1.4371 2.1012 +36652TIP3 OH220018 9.961 2.609 22.173 -0.3849 -0.1469 0.0989 +36652TIP3 H120019 9.895 2.609 22.104 0.4626 0.3347 -0.7414 +36652TIP3 H220020 9.911 2.610 22.254 -1.4224 -2.1184 -0.4530 +36653TIP3 OH220021 10.600 1.331 18.967 -0.3767 -0.0234 -0.4384 +36653TIP3 H120022 10.668 1.366 18.910 1.0552 -0.8247 0.6943 +36653TIP3 H220023 10.584 1.242 18.935 -1.5850 0.4600 -1.2553 +36654TIP3 OH220024 10.841 3.289 2.764 0.2453 0.0626 -0.4041 +36654TIP3 H120025 10.767 3.231 2.775 0.0316 0.3896 -0.0898 +36654TIP3 H220026 10.918 3.233 2.776 0.0394 -0.0775 0.3343 +36655TIP3 OH220027 0.137 6.403 0.254 0.0342 -0.0525 0.1902 +36655TIP3 H120028 0.062 6.463 0.255 0.6748 0.7663 0.4191 +36655TIP3 H220029 0.139 6.365 0.341 -0.6247 -0.7413 -0.0843 +36656TIP3 OH220030 7.916 8.459 19.231 0.5188 0.1988 0.4834 +36656TIP3 H120031 7.952 8.503 19.155 -1.2306 -0.0209 -0.5357 +36656TIP3 H220032 7.822 8.453 19.213 0.4312 -2.3244 1.3883 +36657TIP3 OH220033 1.080 11.584 21.301 -0.1895 0.0300 0.4772 +36657TIP3 H120034 1.139 11.540 21.240 -0.9628 0.3498 -0.5323 +36657TIP3 H220035 1.095 11.541 21.385 0.9739 -0.3488 0.0903 +36658TIP3 OH220036 11.418 11.300 1.198 -0.0123 0.1865 -0.1235 +36658TIP3 H120037 11.340 11.244 1.189 0.1783 0.0075 -0.7087 +36658TIP3 H220038 11.386 11.379 1.242 -1.0012 1.0415 -2.2283 +36659TIP3 OH220039 0.646 7.410 21.283 -0.4961 -0.4954 -0.5510 +36659TIP3 H120040 0.562 7.456 21.294 1.1258 2.6253 -0.1512 +36659TIP3 H220041 0.662 7.370 21.369 -1.2056 -0.4420 -0.3888 +36660TIP3 OH220042 9.582 9.874 1.188 0.1329 0.1715 -0.2506 +36660TIP3 H120043 9.613 9.818 1.116 1.3299 -0.1698 0.5097 +36660TIP3 H220044 9.515 9.929 1.147 0.9028 0.1109 -1.6703 +36661TIP3 OH220045 1.301 2.729 22.317 -0.3815 0.5635 0.1216 +36661TIP3 H120046 1.238 2.705 22.384 0.8212 1.1200 1.4975 +36661TIP3 H220047 1.280 2.672 22.243 -0.4974 -1.5241 1.6731 +36662TIP3 OH220048 2.062 9.607 20.819 -0.3497 0.0911 0.0787 +36662TIP3 H120049 2.045 9.700 20.831 0.7340 0.1520 1.4277 +36662TIP3 H220050 1.987 9.574 20.770 -1.7574 1.2829 1.3517 +36663TIP3 OH220051 0.852 2.270 18.157 0.5851 0.5976 -0.0866 +36663TIP3 H120052 0.891 2.330 18.220 1.3768 0.2327 -0.2169 +36663TIP3 H220053 0.870 2.309 18.072 -1.3201 1.5964 -0.1042 +36664TIP3 OH220054 7.980 11.470 1.494 0.3513 0.3394 0.1649 +36664TIP3 H120055 8.018 11.395 1.448 -0.6130 0.1931 -0.4269 +36664TIP3 H220056 7.932 11.431 1.567 -0.8877 0.2871 -0.6531 +36665TIP3 OH220057 9.024 3.887 21.140 0.1642 0.1014 -0.1205 +36665TIP3 H120058 9.024 3.792 21.150 -1.7354 0.0079 -0.5336 +36665TIP3 H220059 9.113 3.909 21.113 -0.1267 -1.9560 -3.2394 +36666TIP3 OH220060 9.559 5.419 3.212 0.3576 0.0541 -0.7677 +36666TIP3 H120061 9.529 5.492 3.266 -0.5182 -0.2268 -0.8628 +36666TIP3 H220062 9.617 5.460 3.147 1.4063 0.4009 0.3315 +36667TIP3 OH220063 5.552 9.577 1.895 0.0676 -0.1438 -0.5441 +36667TIP3 H120064 5.500 9.510 1.941 -0.5988 0.5177 -0.3198 +36667TIP3 H220065 5.488 9.624 1.841 0.2080 1.4182 0.5883 +36668TIP3 OH220066 6.370 4.877 19.542 0.5702 -0.5858 -0.1432 +36668TIP3 H120067 6.407 4.789 19.533 0.4006 -0.9581 2.2181 +36668TIP3 H220068 6.447 4.934 19.547 0.7344 -0.8217 0.1100 +36669TIP3 OH220069 1.324 0.589 19.358 -0.6401 0.2792 0.1493 +36669TIP3 H120070 1.236 0.560 19.336 -0.4098 0.3849 -1.0204 +36669TIP3 H220071 1.381 0.523 19.317 -0.1619 0.9659 -0.3034 +36670TIP3 OH220072 1.696 10.334 21.126 -0.1072 0.2306 -0.5742 +36670TIP3 H120073 1.641 10.259 21.105 -0.3202 0.4396 -0.7750 +36670TIP3 H220074 1.785 10.301 21.118 -0.1963 0.0545 -0.8702 +36671TIP3 OH220075 10.699 9.720 20.104 -0.3072 -0.3590 -0.4242 +36671TIP3 H120076 10.698 9.770 20.185 -1.1647 -0.8717 -0.1071 +36671TIP3 H220077 10.704 9.786 20.035 -0.0434 0.0990 0.0333 +36672TIP3 OH220078 6.962 10.834 0.978 -0.4305 -0.2613 0.0118 +36672TIP3 H120079 6.989 10.822 1.069 -0.1294 0.8313 0.0929 +36672TIP3 H220080 6.961 10.929 0.966 1.1740 -0.3743 -1.5924 +36673TIP3 OH220081 2.238 2.423 1.105 -0.1540 -0.4910 -0.2125 +36673TIP3 H120082 2.324 2.382 1.101 -0.2832 -0.7952 0.0613 +36673TIP3 H220083 2.239 2.473 1.187 0.0380 0.1369 -0.5938 +36674TIP3 OH220084 4.370 3.449 20.540 -0.2751 0.1893 0.5710 +36674TIP3 H120085 4.339 3.539 20.543 0.4969 0.4766 0.0173 +36674TIP3 H220086 4.322 3.409 20.468 -5.3113 -1.6724 4.3098 +36675TIP3 OH220087 0.118 3.078 21.340 -0.1256 0.1483 0.4268 +36675TIP3 H120088 0.127 3.059 21.246 0.1526 1.1885 0.2226 +36675TIP3 H220089 0.097 3.172 21.343 -2.7046 -0.3893 1.2899 +36676TIP3 OH220090 8.901 0.715 19.181 -0.2349 -0.0630 -0.0428 +36676TIP3 H120091 8.934 0.724 19.091 -1.0254 -1.9739 -0.5706 +36676TIP3 H220092 8.830 0.651 19.174 1.4092 -2.3051 2.3510 +36677TIP3 OH220093 1.794 5.821 21.624 0.4455 -0.7771 -0.5540 +36677TIP3 H120094 1.873 5.771 21.642 0.8131 0.4194 1.5062 +36677TIP3 H220095 1.741 5.810 21.703 0.4690 1.8740 -0.0948 +36678TIP3 OH220096 10.766 3.092 0.459 0.1934 0.0744 0.0798 +36678TIP3 H120097 10.804 3.064 0.543 -0.9104 -1.7165 0.0150 +36678TIP3 H220098 10.840 3.131 0.412 0.6357 2.2147 2.2741 +36679TIP3 OH220099 1.172 9.960 18.469 0.3618 -0.3306 -0.8798 +36679TIP3 H120100 1.144 10.039 18.422 1.8635 0.5463 -0.3590 +36679TIP3 H220101 1.264 9.949 18.446 0.9537 -0.2828 1.2379 +36680TIP3 OH220102 1.013 8.559 19.336 0.2610 0.0034 -0.3142 +36680TIP3 H120103 1.052 8.511 19.263 -0.9002 -0.5456 -0.5900 +36680TIP3 H220104 1.012 8.496 19.408 -1.5753 -0.5563 -0.7720 +36681TIP3 OH220105 10.904 1.853 20.876 0.3222 0.1511 -0.3041 +36681TIP3 H120106 10.905 1.928 20.936 -1.8092 -0.5816 0.7198 +36681TIP3 H220107 10.876 1.779 20.930 0.7554 -1.0565 -1.6790 +36682TIP3 OH220108 7.302 6.184 22.475 -0.3148 -0.1221 -0.4795 +36682TIP3 H120109 7.384 6.153 22.513 -1.1598 -2.0496 -0.1268 +36682TIP3 H220110 7.234 6.135 22.521 -1.5617 0.1313 -1.9834 +36683TIP3 OH220111 8.396 6.835 22.276 -0.3156 -0.0867 0.0764 +36683TIP3 H120112 8.356 6.769 22.219 -1.7222 -1.0305 2.0360 +36683TIP3 H220113 8.347 6.916 22.257 0.3102 0.0337 -1.1486 +36684TIP3 OH220114 10.685 0.128 19.334 -0.3213 0.3438 0.5229 +36684TIP3 H120115 10.674 0.169 19.249 -1.6446 -0.2061 0.4127 +36684TIP3 H220116 10.763 0.073 19.324 0.4091 1.4206 0.1425 +36685TIP3 OH220117 4.749 5.936 18.895 0.9842 0.1913 0.2447 +36685TIP3 H120118 4.768 5.847 18.924 0.3625 0.1723 0.6087 +36685TIP3 H220119 4.833 5.982 18.900 1.3300 -0.3974 -0.0415 +36686TIP3 OH220120 1.466 5.585 20.562 -0.5016 -0.0586 -0.2319 +36686TIP3 H120121 1.522 5.630 20.498 -0.3142 -0.6307 -0.4745 +36686TIP3 H220122 1.428 5.512 20.513 -0.6077 -0.3128 0.2318 +36687TIP3 OH220123 0.497 3.928 3.181 -0.3438 0.0051 -0.2069 +36687TIP3 H120124 0.511 3.918 3.276 1.9458 0.6616 -0.4241 +36687TIP3 H220125 0.506 3.839 3.146 -0.8010 -0.1810 0.1304 +36688TIP3 OH220126 10.824 6.007 18.932 0.1082 -0.5596 -0.0188 +36688TIP3 H120127 10.842 6.082 18.875 -0.1883 -1.0263 -0.7469 +36688TIP3 H220128 10.869 6.027 19.014 -0.4429 0.6745 -0.0024 +36689TIP3 OH220129 6.680 6.436 1.063 0.2875 0.1933 -0.0153 +36689TIP3 H120130 6.610 6.486 1.105 0.1673 -0.2190 0.2782 +36689TIP3 H220131 6.634 6.377 1.002 0.3935 0.0698 0.0243 +36690TIP3 OH220132 1.283 4.236 20.025 -0.5008 0.0241 0.4818 +36690TIP3 H120133 1.317 4.307 19.971 2.3204 -1.3895 0.2036 +36690TIP3 H220134 1.300 4.264 20.115 -0.2969 0.1239 0.4119 +36691TIP3 OH220135 10.155 6.560 1.875 0.4891 -0.3884 0.3711 +36691TIP3 H120136 10.235 6.564 1.823 -0.6855 -0.8556 -1.5599 +36691TIP3 H220137 10.133 6.467 1.878 -1.0458 -0.1150 -0.9096 +36692TIP3 OH220138 3.234 7.539 1.994 -0.7508 0.0852 -0.2367 +36692TIP3 H120139 3.175 7.541 1.918 -0.2442 -1.1427 -0.6870 +36692TIP3 H220140 3.211 7.458 2.039 -0.6221 0.5047 0.5979 +36693TIP3 OH220141 10.166 0.540 21.365 0.8965 0.6208 -0.0094 +36693TIP3 H120142 10.239 0.601 21.356 0.5197 1.2269 0.8382 +36693TIP3 H220143 10.191 0.483 21.438 0.7419 0.5102 -0.0442 +36694TIP3 OH220144 7.347 10.914 2.756 0.2894 -0.1806 -0.6596 +36694TIP3 H120145 7.404 10.838 2.749 -0.5162 -1.2266 2.5218 +36694TIP3 H220146 7.268 10.890 2.707 0.3675 -1.0538 -0.3646 +36695TIP3 OH220147 2.580 11.199 21.254 -0.1125 -0.1975 0.7015 +36695TIP3 H120148 2.517 11.207 21.325 -0.0120 2.3757 0.6000 +36695TIP3 H220149 2.587 11.105 21.238 -1.6387 -0.7177 2.7200 +36696TIP3 OH220150 10.828 1.499 19.777 -0.0251 0.5399 -0.2536 +36696TIP3 H120151 10.804 1.489 19.869 1.9168 0.0781 0.2427 +36696TIP3 H220152 10.859 1.590 19.771 -2.8068 1.5448 -1.1668 +36697TIP3 OH220153 6.050 10.617 21.343 0.1805 -0.7182 0.1244 +36697TIP3 H120154 6.107 10.689 21.373 -0.9403 -1.0322 3.3617 +36697TIP3 H220155 6.080 10.541 21.393 0.6522 -2.3479 -2.4829 +36698TIP3 OH220156 0.348 5.694 2.330 0.5053 0.2941 0.0367 +36698TIP3 H120157 0.337 5.604 2.361 2.8753 -0.3020 -0.6557 +36698TIP3 H220158 0.369 5.744 2.409 3.1527 -0.5859 -0.0071 +36699TIP3 OH220159 4.018 3.539 20.397 0.4617 0.4806 0.0072 +36699TIP3 H120160 4.106 3.525 20.362 -0.3882 -0.5350 -1.8709 +36699TIP3 H220161 3.993 3.626 20.366 -0.1632 -0.2869 -1.7837 +36700TIP3 OH220162 10.405 9.754 21.314 0.3399 0.5273 0.3769 +36700TIP3 H120163 10.362 9.679 21.353 -0.1503 0.2071 -0.7472 +36700TIP3 H220164 10.467 9.717 21.252 0.0521 1.0423 -0.2316 +36701TIP3 OH220165 8.377 1.529 3.422 0.1035 -0.3395 0.5795 +36701TIP3 H120166 8.345 1.513 3.511 0.6270 1.8718 1.2208 +36701TIP3 H220167 8.298 1.537 3.369 -0.2222 -1.3728 0.8811 +36702TIP3 OH220168 2.894 0.407 19.069 -0.0484 0.1129 -0.4457 +36702TIP3 H120169 2.805 0.418 19.037 0.2171 -0.3404 -1.3638 +36702TIP3 H220170 2.899 0.315 19.095 0.2757 0.0232 -0.8124 +36703TIP3 OH220171 3.110 4.320 3.061 0.2654 -0.1056 0.6360 +36703TIP3 H120172 3.178 4.293 2.999 0.2666 1.2033 0.0273 +36703TIP3 H220173 3.028 4.303 3.016 0.2523 3.4981 -1.0752 +36704TIP3 OH220174 9.830 9.496 1.532 -0.3676 0.1736 -0.2085 +36704TIP3 H120175 9.849 9.552 1.607 -1.1914 1.3171 -0.8163 +36704TIP3 H220176 9.898 9.517 1.468 0.0543 -0.4517 0.0265 +36705TIP3 OH220177 0.609 1.937 0.146 0.1371 -0.5943 0.8790 +36705TIP3 H120178 0.638 2.023 0.118 0.5180 -0.3294 2.0293 +36705TIP3 H220179 0.587 1.891 0.065 -0.7361 0.8113 0.2970 +36706TIP3 OH220180 2.798 1.497 20.841 0.1046 -0.8692 0.2048 +36706TIP3 H120181 2.869 1.436 20.821 -1.2790 -2.6438 0.4359 +36706TIP3 H220182 2.757 1.514 20.756 1.1720 0.7529 -0.0534 +36707TIP3 OH220183 3.362 8.348 3.201 0.1302 0.3381 0.4341 +36707TIP3 H120184 3.376 8.422 3.142 -1.8126 1.0100 0.7382 +36707TIP3 H220185 3.296 8.294 3.158 0.6495 -0.5953 0.7767 +36708TIP3 OH220186 7.221 4.120 3.328 0.2333 -0.0014 0.7873 +36708TIP3 H120187 7.287 4.125 3.398 -2.2435 1.8858 3.2368 +36708TIP3 H220188 7.240 4.194 3.271 -0.1721 1.0667 1.9790 +36709TIP3 OH220189 2.187 2.095 2.766 0.7855 0.4840 -0.0099 +36709TIP3 H120190 2.108 2.071 2.815 1.1219 2.5311 1.6579 +36709TIP3 H220191 2.163 2.175 2.720 0.7035 -1.0198 -2.7993 +36710TIP3 OH220192 10.745 1.077 21.119 -0.4540 0.4278 -0.2496 +36710TIP3 H120193 10.794 0.996 21.101 -1.3796 -0.2539 0.2075 +36710TIP3 H220194 10.731 1.076 21.213 1.3152 2.2022 0.0955 +36711TIP3 OH220195 1.283 3.965 20.995 -0.3786 0.1863 -0.1797 +36711TIP3 H120196 1.283 3.923 21.081 -1.9191 -0.0659 -0.2753 +36711TIP3 H220197 1.360 3.930 20.951 0.6338 0.5868 1.2084 +36712TIP3 OH220198 1.341 7.545 19.139 0.0864 -0.2938 0.0294 +36712TIP3 H120199 1.359 7.605 19.067 -0.4816 1.4047 1.2355 +36712TIP3 H220200 1.372 7.591 19.217 1.2975 -2.3601 0.8295 +36713TIP3 OH220201 2.154 5.019 19.732 -0.4519 0.1530 -0.3279 +36713TIP3 H120202 2.086 5.022 19.800 0.5152 -0.0398 0.6682 +36713TIP3 H220203 2.212 5.092 19.753 -0.2115 0.1669 -1.0292 +36714TIP3 OH220204 5.960 6.307 1.033 -0.0762 -0.5495 0.0106 +36714TIP3 H120205 5.883 6.313 1.090 0.4233 -0.0405 0.6473 +36714TIP3 H220206 6.029 6.353 1.081 0.8511 -1.7151 -0.1824 +36715TIP3 OH220207 4.156 9.441 21.509 0.1185 0.4671 -0.5152 +36715TIP3 H120208 4.105 9.441 21.590 -0.5449 -0.2065 -0.9191 +36715TIP3 H220209 4.116 9.509 21.455 2.0213 2.5803 0.5703 +36716TIP3 OH220210 8.179 10.852 21.607 -0.1568 0.4447 -0.1808 +36716TIP3 H120211 8.139 10.862 21.694 0.3298 -1.4384 0.3035 +36716TIP3 H220212 8.119 10.793 21.560 0.0754 0.6905 -0.7949 +36717TIP3 OH220213 9.644 1.182 20.374 -0.0076 -0.0723 0.4271 +36717TIP3 H120214 9.621 1.232 20.296 0.9063 1.7440 1.2828 +36717TIP3 H220215 9.563 1.178 20.425 0.1577 1.4817 0.8399 +36718TIP3 OH220216 2.168 4.918 21.947 -0.5478 -0.0430 -0.0740 +36718TIP3 H120217 2.143 4.982 22.013 2.9115 -0.1633 1.6080 +36718TIP3 H220218 2.190 4.839 21.997 0.3099 -0.7878 -1.5428 +36719TIP3 OH220219 0.823 9.702 20.334 -0.0939 0.1259 -0.1788 +36719TIP3 H120220 0.886 9.769 20.358 0.0729 0.0537 -0.4073 +36719TIP3 H220221 0.837 9.631 20.397 -0.6707 0.5459 0.4276 +36720TIP3 OH220222 0.540 1.162 20.496 -0.2664 0.3544 -0.6668 +36720TIP3 H120223 0.472 1.173 20.562 0.2552 2.5317 -0.4134 +36720TIP3 H220224 0.532 1.071 20.468 -3.4216 0.5578 -0.8009 +36721TIP3 OH220225 9.315 2.947 20.646 0.4722 0.0606 -0.2272 +36721TIP3 H120226 9.247 2.904 20.698 1.3574 -1.1072 0.0113 +36721TIP3 H220227 9.397 2.930 20.694 1.1274 0.1436 -1.2765 +36722TIP3 OH220228 0.077 6.131 20.789 -0.1041 0.0520 -0.1018 +36722TIP3 H120229 0.015 6.203 20.791 1.4721 1.4628 -0.1495 +36722TIP3 H220230 0.048 6.072 20.859 -2.1760 0.0109 -0.9183 +36723TIP3 OH220231 11.411 3.335 1.483 -0.0846 0.6264 0.3776 +36723TIP3 H120232 11.387 3.428 1.483 -0.7994 0.4490 0.3777 +36723TIP3 H220233 11.349 3.295 1.423 -1.8919 -0.3696 2.7353 +36724TIP3 OH220234 5.317 9.255 19.799 -0.8531 0.2498 -0.5394 +36724TIP3 H120235 5.369 9.253 19.879 0.4778 -1.6328 -1.3638 +36724TIP3 H220236 5.227 9.264 19.829 -0.5155 -1.6423 1.2987 +36725TIP3 OH220237 2.531 5.001 1.728 0.4386 -0.3281 0.6754 +36725TIP3 H120238 2.452 4.996 1.782 -0.6441 2.7400 -0.4587 +36725TIP3 H220239 2.502 4.975 1.641 0.5783 1.0529 0.1982 +36726TIP3 OH220240 1.016 5.716 22.090 -0.2217 0.4514 -0.3626 +36726TIP3 H120241 1.013 5.790 22.030 1.1282 -1.0547 -2.4204 +36726TIP3 H220242 1.066 5.649 22.043 -1.4575 -1.8218 1.3612 +36727TIP3 OH220243 10.808 4.463 3.543 -0.4837 -0.0217 -0.0302 +36727TIP3 H120244 10.757 4.510 3.477 -1.0378 2.2563 1.8798 +36727TIP3 H220245 10.745 4.441 3.611 0.1728 -1.8547 0.0567 +36728TIP3 OH220246 2.161 3.911 18.308 0.1329 -0.1222 -0.1236 +36728TIP3 H120247 2.247 3.870 18.318 0.6665 0.9143 -0.4049 +36728TIP3 H220248 2.100 3.849 18.349 1.1247 -0.3886 0.9873 +36729TIP3 OH220249 7.140 3.923 20.475 -0.5940 0.0562 0.4403 +36729TIP3 H120250 7.192 4.002 20.462 0.3114 -0.3602 1.3310 +36729TIP3 H220251 7.094 3.910 20.392 1.2035 0.1090 -0.6211 +36730TIP3 OH220252 7.310 7.494 21.781 -0.1581 1.0923 -0.0954 +36730TIP3 H120253 7.401 7.467 21.768 -0.6186 -0.3110 -0.6363 +36730TIP3 H220254 7.283 7.450 21.862 -0.6538 0.6496 -0.4933 +36731TIP3 OH220255 9.256 0.123 22.159 0.0252 -0.5827 -0.4167 +36731TIP3 H120256 9.223 0.211 22.173 0.5627 -0.3401 -0.6381 +36731TIP3 H220257 9.179 0.072 22.133 -0.0181 0.1940 -1.9245 +36732TIP3 OH220258 10.643 3.452 22.276 -0.1069 0.3122 0.8160 +36732TIP3 H120259 10.617 3.450 22.368 0.7583 -1.7104 1.0718 +36732TIP3 H220260 10.604 3.373 22.238 1.0337 0.1663 -0.1126 +36733TIP3 OH220261 8.793 9.234 20.893 0.5958 -0.1839 0.0280 +36733TIP3 H120262 8.845 9.310 20.869 0.5483 -0.6944 -1.8503 +36733TIP3 H220263 8.710 9.270 20.924 1.0556 0.5565 0.4238 +36734TIP3 OH220264 6.572 1.200 21.716 -0.5957 -0.1015 0.0966 +36734TIP3 H120265 6.567 1.246 21.632 -1.8189 3.1432 1.7692 +36734TIP3 H220266 6.662 1.212 21.745 -0.7715 0.8173 0.2765 +36735TIP3 OH220267 6.492 5.747 3.999 -0.2552 0.3029 -0.3589 +36735TIP3 H120268 6.416 5.697 3.970 0.3444 -1.5670 1.0679 +36735TIP3 H220269 6.462 5.794 4.077 -0.2692 0.5291 -0.5007 +36736TIP3 OH220270 8.731 5.405 1.118 -0.8659 -0.4253 -0.4007 +36736TIP3 H120271 8.728 5.386 1.024 1.7978 2.0730 -1.1042 +36736TIP3 H220272 8.807 5.356 1.150 0.9860 2.1692 -0.5681 +36737TIP3 OH220273 3.288 8.494 21.236 -0.1242 0.0309 -0.5446 +36737TIP3 H120274 3.337 8.503 21.318 -2.2488 -0.2938 0.8443 +36737TIP3 H220275 3.337 8.546 21.173 1.2368 0.8422 1.0931 +36738TIP3 OH220276 0.907 10.215 19.602 -0.5791 0.1731 -0.2381 +36738TIP3 H120277 0.934 10.125 19.580 1.2091 0.7905 -0.7840 +36738TIP3 H220278 0.828 10.230 19.550 -0.2277 -0.7029 -1.0558 +36739TIP3 OH220279 2.599 2.332 1.865 -0.4420 -0.0819 0.1701 +36739TIP3 H120280 2.537 2.282 1.919 0.2486 -0.6932 0.4121 +36739TIP3 H220281 2.642 2.267 1.810 0.3432 0.2591 0.3619 +36740TIP3 OH220282 10.340 8.648 20.670 0.0108 -0.2819 -0.7945 +36740TIP3 H120283 10.318 8.673 20.760 2.7093 0.0720 -0.1461 +36740TIP3 H220284 10.394 8.720 20.637 0.1256 -0.9921 -2.2575 +36741TIP3 OH220285 2.436 0.428 3.409 0.2164 -0.2582 0.2462 +36741TIP3 H120286 2.514 0.479 3.432 0.6455 -0.7838 -0.0420 +36741TIP3 H220287 2.430 0.361 3.477 0.9741 -1.2552 -0.6396 +36742TIP3 OH220288 3.425 7.257 20.151 0.0574 -0.2887 -0.1920 +36742TIP3 H120289 3.468 7.329 20.198 -0.6689 0.1375 -0.1779 +36742TIP3 H220290 3.492 7.225 20.090 0.0496 1.0991 -0.9620 +36743TIP3 OH220291 0.205 6.169 22.033 -0.4488 0.0412 -0.3859 +36743TIP3 H120292 0.253 6.247 22.059 1.0862 -0.4216 -1.6937 +36743TIP3 H220293 0.154 6.197 21.957 2.2477 -0.7836 -2.6728 +36744TIP3 OH220294 0.173 0.849 19.389 -0.3440 0.5094 0.0303 +36744TIP3 H120295 0.140 0.759 19.389 2.0015 -0.4283 -0.2091 +36744TIP3 H220296 0.118 0.894 19.325 -1.4862 -0.7825 0.0547 +36745TIP3 OH220297 7.831 3.665 18.842 -0.2143 0.3262 0.2099 +36745TIP3 H120298 7.899 3.598 18.835 0.2483 0.9600 -2.1186 +36745TIP3 H220299 7.753 3.622 18.807 -0.6426 0.1452 1.3316 +36746TIP3 OH220300 4.267 1.444 1.239 0.1145 -0.1438 0.3200 +36746TIP3 H120301 4.362 1.438 1.234 0.0662 0.0596 -2.3424 +36746TIP3 H220302 4.250 1.538 1.253 0.2899 -0.0698 0.0388 +36747TIP3 OH220303 2.072 3.129 21.814 -1.1898 -0.5398 -0.0834 +36747TIP3 H120304 2.085 3.041 21.778 -1.0101 -0.4340 -0.2787 +36747TIP3 H220305 2.058 3.115 21.908 -0.2483 -0.7047 0.0356 +36748TIP3 OH220306 11.019 0.875 18.382 -0.0449 0.4941 0.2715 +36748TIP3 H120307 10.928 0.876 18.353 -0.1608 0.8045 0.6411 +36748TIP3 H220308 11.032 0.788 18.420 -0.2268 0.5071 0.3588 +36749TIP3 OH220309 8.471 2.755 22.443 -0.2700 -0.3720 0.3476 +36749TIP3 H120310 8.492 2.811 22.369 1.4828 0.3040 1.2710 +36749TIP3 H220311 8.383 2.723 22.426 -0.1718 0.2904 -1.6679 +36750TIP3 OH220312 3.522 4.882 2.531 -0.1951 0.1919 0.2392 +36750TIP3 H120313 3.574 4.937 2.472 -0.4771 -1.6281 -1.8394 +36750TIP3 H220314 3.489 4.812 2.475 0.3516 -2.2473 2.7719 +36751TIP3 OH220315 4.557 6.441 19.374 0.4312 0.1836 -0.0594 +36751TIP3 H120316 4.580 6.373 19.438 0.6092 1.3092 1.1284 +36751TIP3 H220317 4.488 6.402 19.321 -0.6341 -0.4037 1.6457 +36752TIP3 OH220318 10.389 11.113 2.860 -0.1978 0.6255 -0.2345 +36752TIP3 H120319 10.444 11.103 2.938 0.3320 1.9040 -0.4184 +36752TIP3 H220320 10.386 11.026 2.822 0.2786 0.1682 0.7231 +36753TIP3 OH220321 4.402 10.220 0.464 0.0112 -0.1046 0.2061 +36753TIP3 H120322 4.362 10.133 0.463 -0.3963 0.0768 -0.5627 +36753TIP3 H220323 4.352 10.270 0.399 -1.5616 1.5383 2.5197 +36754TIP3 OH220324 8.806 1.590 19.603 -0.2084 -0.1423 -0.1853 +36754TIP3 H120325 8.719 1.552 19.588 -0.5408 -0.3250 1.8382 +36754TIP3 H220326 8.800 1.678 19.567 -0.2089 -1.1472 -2.7944 +36755TIP3 OH220327 0.586 5.125 3.260 -0.0600 0.0997 -0.1175 +36755TIP3 H120328 0.549 5.149 3.344 -0.2098 -1.4381 0.2801 +36755TIP3 H220329 0.648 5.195 3.240 -1.3239 1.4033 0.3994 +36756TIP3 OH220330 1.546 4.063 20.388 0.0110 -0.1514 0.3008 +36756TIP3 H120331 1.552 3.997 20.318 -2.5328 1.3374 -1.4794 +36756TIP3 H220332 1.469 4.036 20.439 -0.3161 0.7626 0.3015 +36757TIP3 OH220333 1.481 4.187 18.315 0.4696 0.2449 -0.4146 +36757TIP3 H120334 1.530 4.240 18.379 0.8143 1.5453 -1.6827 +36757TIP3 H220335 1.439 4.252 18.259 -1.3271 -0.8709 -0.4104 +36758TIP3 OH220336 9.723 4.312 19.552 -0.2585 -0.1665 0.1700 +36758TIP3 H120337 9.736 4.333 19.644 -2.7709 -0.7677 0.7591 +36758TIP3 H220338 9.726 4.216 19.549 0.7174 -0.1291 -0.5733 +36759TIP3 OH220339 10.747 9.094 0.865 0.7478 0.3918 -0.0258 +36759TIP3 H120340 10.776 9.120 0.952 1.4525 0.5078 -0.2882 +36759TIP3 H220341 10.652 9.105 0.867 0.6995 -0.1450 0.9003 +36760TIP3 OH220342 0.528 5.453 20.524 -0.3128 -0.1526 -0.1821 +36760TIP3 H120343 0.500 5.446 20.615 0.3444 -0.2500 0.0159 +36760TIP3 H220344 0.604 5.511 20.527 -0.4472 0.0589 -0.7065 +36761TIP3 OH220345 0.020 0.123 21.735 0.0392 0.0631 -0.1457 +36761TIP3 H120346 0.042 0.120 21.642 0.0055 0.3722 -0.1659 +36761TIP3 H220347 0.105 0.123 21.779 0.0860 0.9316 -0.2150 +36762TIP3 OH220348 1.179 11.259 1.703 0.1899 -0.3507 0.1318 +36762TIP3 H120349 1.179 11.331 1.641 1.1603 0.6581 1.2409 +36762TIP3 H220350 1.186 11.180 1.649 0.8333 0.4829 -1.0437 +36763TIP3 OH220351 2.704 11.284 3.087 0.1342 -0.3225 -0.1625 +36763TIP3 H120352 2.702 11.200 3.133 -1.1558 -0.5163 -0.5156 +36763TIP3 H220353 2.784 11.327 3.118 -0.1750 -0.8560 1.5022 +36764TIP3 OH220354 11.501 8.989 21.565 0.1671 -0.0278 -0.1374 +36764TIP3 H120355 11.578 9.005 21.619 1.3061 -0.7792 -1.4699 +36764TIP3 H220356 11.472 9.076 21.538 0.8138 0.2495 0.0400 +36765TIP3 OH220357 8.743 7.312 20.940 -0.8146 0.6786 -0.0447 +36765TIP3 H120358 8.818 7.318 20.881 -0.6816 -0.4295 -0.0008 +36765TIP3 H220359 8.686 7.385 20.915 -0.1592 0.9687 -0.6899 +36766TIP3 OH220360 9.694 7.779 2.498 0.1953 -0.3384 0.5038 +36766TIP3 H120361 9.633 7.846 2.468 -1.8589 -1.0519 2.7773 +36766TIP3 H220362 9.690 7.711 2.430 1.1800 1.0945 -1.0766 +36767TIP3 OH220363 8.403 4.697 0.581 0.0202 0.2204 -0.2694 +36767TIP3 H120364 8.399 4.757 0.507 1.0588 0.2032 -0.3566 +36767TIP3 H220365 8.433 4.614 0.543 -0.2155 -0.0144 0.0476 +36768TIP3 OH220366 4.147 3.419 3.468 -0.2610 0.0730 0.2515 +36768TIP3 H120367 4.136 3.355 3.398 -0.9374 -0.0590 0.4756 +36768TIP3 H220368 4.147 3.504 3.423 -0.1122 -0.0420 0.0348 +36769TIP3 OH220369 4.089 2.155 19.372 0.2747 -0.0817 0.2664 +36769TIP3 H120370 4.071 2.140 19.279 0.3593 -1.0199 0.3930 +36769TIP3 H220371 4.185 2.154 19.379 0.2529 -0.8785 0.4950 +36770TIP3 OH220372 4.593 9.727 20.060 -0.7776 -0.4524 -0.4402 +36770TIP3 H120373 4.685 9.751 20.051 -1.0228 0.1661 -1.4996 +36770TIP3 H220374 4.574 9.738 20.153 -0.2507 1.1252 -0.4997 +36771TIP3 OH220375 1.989 9.482 21.747 0.2481 0.0414 0.3007 +36771TIP3 H120376 2.058 9.436 21.795 0.7945 0.0715 -0.4207 +36771TIP3 H220377 1.976 9.428 21.668 -0.1040 0.3805 0.1248 +36772TIP3 OH220378 9.164 6.720 0.793 -0.6765 -0.0136 -0.0083 +36772TIP3 H120379 9.169 6.762 0.878 0.0495 -1.5344 0.7479 +36772TIP3 H220380 9.163 6.792 0.730 -0.0863 1.1144 1.2333 +36773TIP3 OH220381 9.089 7.225 0.201 0.4365 -0.8178 -0.1735 +36773TIP3 H120382 9.022 7.272 0.152 2.4606 0.5819 -1.8028 +36773TIP3 H220383 9.092 7.267 0.286 -2.0912 -2.2761 0.7333 +36774TIP3 OH220384 9.986 8.618 21.282 0.6044 0.3742 -0.0321 +36774TIP3 H120385 9.954 8.694 21.332 -1.2454 -0.5480 0.2948 +36774TIP3 H220386 9.911 8.558 21.281 1.5699 -0.8618 -1.4695 +36775TIP3 OH220387 2.901 6.187 0.521 -0.2588 0.4357 -0.0857 +36775TIP3 H120388 2.973 6.131 0.548 0.8705 1.9743 0.2552 +36775TIP3 H220389 2.868 6.224 0.603 0.8159 2.3419 -0.4608 +36776TIP3 OH220390 5.196 10.792 19.506 -0.3423 -0.9103 0.4332 +36776TIP3 H120391 5.242 10.713 19.536 1.5743 0.7644 2.2885 +36776TIP3 H220392 5.144 10.818 19.582 0.3310 0.4709 0.4422 +36777TIP3 OH220393 4.225 7.050 22.274 -0.4067 0.0952 -0.0327 +36777TIP3 H120394 4.150 7.045 22.334 -0.0091 -0.5847 0.4203 +36777TIP3 H220395 4.221 6.969 22.223 0.8210 -0.6564 0.9910 +36778TIP3 OH220396 11.424 4.406 19.151 0.3661 0.2106 0.0121 +36778TIP3 H120397 11.397 4.473 19.088 0.5167 -0.9466 -1.3249 +36778TIP3 H220398 11.476 4.343 19.100 0.4661 -0.7888 1.2772 +36779TIP3 OH220399 3.863 2.539 3.438 -0.1416 0.5271 -0.3760 +36779TIP3 H120400 3.785 2.592 3.424 0.3644 2.4127 2.7665 +36779TIP3 H220401 3.848 2.496 3.522 1.4941 -0.3972 -0.5241 +36780TIP3 OH220402 5.009 3.076 18.880 -0.4367 0.3089 0.2521 +36780TIP3 H120403 5.094 3.118 18.891 0.1673 -0.3053 -1.6098 +36780TIP3 H220404 5.029 2.991 18.840 -1.9364 0.4102 -0.8163 +36781TIP3 OH220405 9.789 4.361 0.670 -0.2699 0.1577 0.6138 +36781TIP3 H120406 9.882 4.349 0.686 0.0509 0.9409 -0.5284 +36781TIP3 H220407 9.755 4.395 0.753 0.3634 -0.5886 1.1868 +36782TIP3 OH220408 8.394 10.340 3.747 -0.8655 -0.1471 -0.2363 +36782TIP3 H120409 8.306 10.336 3.711 -1.1228 0.3328 0.3131 +36782TIP3 H220410 8.447 10.286 3.689 -1.4836 -0.2784 -0.6833 +36783TIP3 OH220411 9.563 9.656 21.202 -0.5115 -0.3582 -0.1216 +36783TIP3 H120412 9.542 9.666 21.109 0.1134 1.3416 -0.1109 +36783TIP3 H220413 9.478 9.655 21.246 -0.9085 -2.8581 -0.7943 +36784TIP3 OH220414 1.842 3.380 21.757 -0.2291 -0.1853 0.6401 +36784TIP3 H120415 1.794 3.372 21.839 0.1105 1.1238 0.9953 +36784TIP3 H220416 1.930 3.348 21.778 -0.4880 -1.0502 0.4306 +36785TIP3 OH220417 1.259 3.354 21.063 -0.0414 0.1525 1.1519 +36785TIP3 H120418 1.244 3.391 20.976 -0.9073 -1.0633 0.7511 +36785TIP3 H220419 1.352 3.329 21.062 0.2511 1.1915 1.0140 +36786TIP3 OH220420 2.084 4.065 0.448 0.1671 0.2105 0.0626 +36786TIP3 H120421 2.168 4.085 0.407 -0.4083 -1.5203 -2.1511 +36786TIP3 H220422 2.025 4.133 0.415 -0.1463 -0.8142 -1.6136 +36787TIP3 OH220423 1.298 10.336 3.523 -0.3192 0.0164 0.6424 +36787TIP3 H120424 1.229 10.401 3.531 1.7137 2.4656 -0.4359 +36787TIP3 H220425 1.254 10.261 3.482 -2.2900 1.5730 -0.3099 +36788TIP3 OH220426 5.921 3.915 21.709 0.0560 0.3089 0.4994 +36788TIP3 H120427 6.011 3.911 21.676 0.2701 1.1145 0.9552 +36788TIP3 H220428 5.873 3.852 21.656 0.2211 2.0316 -1.8236 +36789TIP3 OH220429 0.209 8.175 1.238 -0.3123 0.1430 -0.1988 +36789TIP3 H120430 0.299 8.153 1.264 -0.5784 0.0051 0.6484 +36789TIP3 H220431 0.186 8.109 1.174 -0.4011 -0.8793 0.8485 +36790TIP3 OH220432 7.842 6.264 19.343 0.4080 0.1796 -0.0621 +36790TIP3 H120433 7.889 6.346 19.327 3.0028 -0.5229 3.0531 +36790TIP3 H220434 7.790 6.281 19.421 -1.0209 -0.4698 -0.8332 +36791TIP3 OH220435 5.498 2.443 2.811 -0.5218 -0.0263 0.2185 +36791TIP3 H120436 5.500 2.493 2.893 -3.0693 0.3898 0.0987 +36791TIP3 H220437 5.537 2.501 2.746 -0.0015 0.2999 0.8157 +36792TIP3 OH220438 1.870 4.002 2.052 0.0259 -0.0348 -0.5189 +36792TIP3 H120439 1.921 3.970 2.126 0.5670 -0.6848 -1.1538 +36792TIP3 H220440 1.933 4.053 2.000 0.0204 -0.7622 -1.2570 +36793TIP3 OH220441 4.231 9.862 0.282 0.6044 -0.0963 0.0119 +36793TIP3 H120442 4.259 9.945 0.243 -1.6613 0.7122 -0.0158 +36793TIP3 H220443 4.169 9.887 0.350 1.8280 -1.6841 1.8212 +36794TIP3 OH220444 1.901 8.463 18.812 -0.5102 -0.4329 0.4574 +36794TIP3 H120445 1.859 8.501 18.735 0.0314 -1.2257 -0.2480 +36794TIP3 H220446 1.898 8.532 18.878 -0.1355 0.5903 -0.5772 +36795TIP3 OH220447 3.708 4.314 21.022 0.3502 0.3868 0.5472 +36795TIP3 H120448 3.796 4.280 21.039 0.1393 -0.3339 0.2419 +36795TIP3 H220449 3.658 4.237 20.994 -0.8690 0.4046 2.5037 +36796TIP3 OH220450 0.336 2.246 20.485 -0.0029 0.0342 -0.2083 +36796TIP3 H120451 0.393 2.231 20.561 -1.0906 -1.2649 0.3959 +36796TIP3 H220452 0.357 2.174 20.426 -0.2539 0.1621 -0.4511 +36797TIP3 OH220453 0.400 1.947 19.897 -0.0844 -0.2708 0.3339 +36797TIP3 H120454 0.409 1.894 19.977 -0.1323 0.6841 0.9835 +36797TIP3 H220455 0.477 2.004 19.897 -0.7819 0.6864 0.4313 +36798TIP3 OH220456 4.985 10.799 21.704 0.1229 -0.1201 0.1498 +36798TIP3 H120457 4.941 10.859 21.763 -1.0213 -1.3803 0.6332 +36798TIP3 H220458 5.028 10.855 21.640 1.3249 1.2810 2.0882 +36799TIP3 OH220459 9.734 10.899 20.510 0.6805 -0.3725 0.1655 +36799TIP3 H120460 9.714 10.935 20.596 0.6320 2.0308 -0.7605 +36799TIP3 H220461 9.662 10.839 20.491 0.2151 -0.2214 1.3894 +36800TIP3 OH220462 6.173 1.843 21.226 -0.4785 0.6518 -0.0177 +36800TIP3 H120463 6.130 1.776 21.280 0.4928 -0.0355 -0.0811 +36800TIP3 H220464 6.229 1.890 21.287 -0.5638 0.8984 -0.1305 +36801TIP3 OH220465 1.246 11.391 21.789 0.2610 0.5127 0.4018 +36801TIP3 H120466 1.193 11.350 21.858 1.4598 0.4437 1.3091 +36801TIP3 H220467 1.329 11.410 21.831 2.0709 -2.0353 -1.7195 +36802TIP3 OH220468 3.478 5.514 19.747 -0.3688 -0.1499 0.0522 +36802TIP3 H120469 3.407 5.528 19.684 0.0294 0.2031 -0.3207 +36802TIP3 H220470 3.512 5.427 19.725 -0.4127 -0.1431 -0.0462 +36803TIP3 OH220471 9.555 0.581 1.935 -0.3788 0.1103 -0.5832 +36803TIP3 H120472 9.643 0.606 1.963 -1.3440 3.1607 0.0675 +36803TIP3 H220473 9.505 0.574 2.016 -1.1718 0.2715 -1.0515 +36804TIP3 OH220474 11.129 8.227 3.230 0.2472 0.5148 -0.2045 +36804TIP3 H120475 11.189 8.258 3.162 0.2504 0.4779 -0.2181 +36804TIP3 H220476 11.183 8.173 3.287 -0.3688 -1.9690 -1.8379 +36805TIP3 OH220477 0.946 6.982 20.427 0.8551 0.3232 -0.3281 +36805TIP3 H120478 0.932 7.070 20.391 0.5332 0.4060 -0.0085 +36805TIP3 H220479 1.004 6.939 20.364 -0.3015 0.2197 -1.3573 +36806TIP3 OH220480 3.565 4.727 22.023 -0.1073 -0.4951 0.3041 +36806TIP3 H120481 3.555 4.743 22.117 1.0539 -0.0848 0.3783 +36806TIP3 H220482 3.587 4.813 21.986 0.1831 -0.7906 -0.2250 +36807TIP3 OH220483 7.301 10.275 0.857 0.8193 0.0622 0.7961 +36807TIP3 H120484 7.293 10.367 0.832 -1.5565 -0.3749 -0.2572 +36807TIP3 H220485 7.364 10.238 0.795 -0.5511 0.3228 -0.8068 +36808TIP3 OH220486 9.325 5.383 20.028 0.0444 -0.3860 -0.2114 +36808TIP3 H120487 9.293 5.312 19.972 0.9320 -1.1284 0.1964 +36808TIP3 H220488 9.246 5.425 20.061 -0.5352 0.6438 -2.6904 +36809TIP3 OH220489 7.521 9.989 18.606 -0.4244 -0.4647 -0.1594 +36809TIP3 H120490 7.435 10.031 18.620 -0.5346 0.1581 -2.3346 +36809TIP3 H220491 7.574 10.057 18.564 1.5040 -0.5381 1.9467 +36810TIP3 OH220492 5.454 7.485 1.265 -0.0817 0.0240 -0.3700 +36810TIP3 H120493 5.534 7.443 1.296 0.4142 1.2326 0.0401 +36810TIP3 H220494 5.386 7.418 1.273 0.7803 -0.8475 -0.2296 +36811TIP3 OH220495 8.831 5.685 20.655 -0.1796 -0.0429 0.2347 +36811TIP3 H120496 8.834 5.774 20.692 -1.7941 0.5728 -1.0135 +36811TIP3 H220497 8.885 5.690 20.576 -1.8947 0.4263 -0.9529 +36812TIP3 OH220498 4.765 1.855 2.211 -0.1882 -0.5142 0.6632 +36812TIP3 H120499 4.848 1.852 2.259 0.2848 -1.2249 -0.1633 +36812TIP3 H220500 4.791 1.868 2.119 -1.0787 1.2757 0.6207 +36813TIP3 OH220501 5.446 8.175 21.725 0.4278 -0.0488 0.5873 +36813TIP3 H120502 5.372 8.141 21.675 1.3799 -0.6717 -0.4306 +36813TIP3 H220503 5.434 8.270 21.725 -0.4874 -0.1504 0.6551 +36814TIP3 OH220504 0.536 10.893 19.958 -0.3215 -0.8797 -0.2150 +36814TIP3 H120505 0.548 10.957 19.888 -0.8391 -1.2956 -0.6972 +36814TIP3 H220506 0.586 10.817 19.929 -0.1553 -0.8893 0.0926 +36815TIP3 OH220507 2.148 6.138 21.072 0.8155 0.4073 0.0227 +36815TIP3 H120508 2.121 6.053 21.037 -0.1464 0.1639 1.2719 +36815TIP3 H220509 2.203 6.116 21.147 0.9132 0.8963 0.0991 +36816TIP3 OH220510 1.422 5.419 18.711 -0.4816 -0.1627 -0.2930 +36816TIP3 H120511 1.430 5.372 18.628 -1.0808 0.9323 -1.0038 +36816TIP3 H220512 1.330 5.410 18.735 -0.1791 -1.0120 0.6043 +36817TIP3 OH220513 10.275 1.300 18.359 -0.2338 0.1101 0.1438 +36817TIP3 H120514 10.241 1.271 18.274 -2.0233 -0.5954 1.0516 +36817TIP3 H220515 10.253 1.394 18.362 -2.9143 -0.4581 0.9862 +36818TIP3 OH220516 9.120 11.256 22.103 0.3450 0.5249 -0.3330 +36818TIP3 H120517 9.210 11.246 22.073 0.4224 -1.6882 0.4597 +36818TIP3 H220518 9.086 11.167 22.108 -1.6877 1.2564 0.0478 +36819TIP3 OH220519 3.719 0.341 0.089 -0.5724 -0.4335 -0.1179 +36819TIP3 H120520 3.668 0.419 0.110 0.5417 0.0289 1.0687 +36819TIP3 H220521 3.803 0.356 0.132 0.0227 -1.8429 -0.7306 +36820TIP3 OH220522 1.826 2.898 18.489 -0.2540 0.2021 0.0508 +36820TIP3 H120523 1.877 2.974 18.518 -1.1605 1.3428 -1.1873 +36820TIP3 H220524 1.891 2.840 18.450 0.3984 0.5614 0.5706 +36821TIP3 OH220525 3.912 6.327 19.107 0.0864 0.2495 0.3330 +36821TIP3 H120526 3.922 6.295 19.196 -2.1085 -3.8599 -0.6591 +36821TIP3 H220527 3.991 6.299 19.062 -0.5359 -1.2970 0.1556 +36822TIP3 OH220528 8.382 1.926 19.079 -0.1698 -0.3075 -0.1997 +36822TIP3 H120529 8.355 2.018 19.085 -0.1893 -0.2118 -1.5827 +36822TIP3 H220530 8.342 1.894 18.998 0.4693 -1.3223 -0.1307 +36823TIP3 OH220531 10.922 6.592 19.296 -0.3479 -0.2180 0.0339 +36823TIP3 H120532 10.856 6.569 19.361 -0.8814 -0.0558 -0.4428 +36823TIP3 H220533 11.005 6.588 19.344 -0.8518 1.3078 1.1037 +36824TIP3 OH220534 3.168 9.495 1.403 -0.4915 -0.8429 -0.7729 +36824TIP3 H120535 3.178 9.423 1.340 2.0928 0.9865 -2.6807 +36824TIP3 H220536 3.258 9.519 1.425 -1.2195 -1.3555 3.8006 +36825TIP3 OH220537 1.552 2.018 0.547 -0.1163 -0.0481 -0.7409 +36825TIP3 H120538 1.504 2.029 0.464 0.0698 -1.9499 -1.1470 +36825TIP3 H220539 1.601 2.100 0.557 -1.7569 1.0934 -1.4021 +36826TIP3 OH220540 7.094 1.809 20.842 -0.0799 0.5427 0.3772 +36826TIP3 H120541 7.131 1.860 20.914 -0.7670 1.0085 0.4161 +36826TIP3 H220542 7.028 1.867 20.803 1.1583 0.8091 -1.4624 +36827TIP3 OH220543 3.033 2.370 2.353 0.8924 0.7168 0.0052 +36827TIP3 H120544 3.074 2.442 2.305 -0.9707 2.4770 0.9064 +36827TIP3 H220545 2.939 2.389 2.349 0.4383 -0.9409 1.4420 +36828TIP3 OH220546 10.714 10.412 3.508 -0.1563 0.5617 -0.1314 +36828TIP3 H120547 10.652 10.484 3.499 0.7891 1.2447 -1.5024 +36828TIP3 H220548 10.758 10.429 3.592 -0.7466 0.9218 0.1145 +36829TIP3 OH220549 0.663 0.324 21.150 0.3966 -0.1633 0.3424 +36829TIP3 H120550 0.735 0.361 21.098 0.4485 -1.7162 -0.7559 +36829TIP3 H220551 0.690 0.234 21.168 -1.2153 -0.7467 0.0110 +36830TIP3 OH220552 7.739 8.063 21.829 -0.3676 0.0417 -0.3803 +36830TIP3 H120553 7.741 7.968 21.829 0.0633 0.0516 -0.5821 +36830TIP3 H220554 7.737 8.087 21.922 -0.4583 -0.1600 -0.3306 +36831TIP3 OH220555 4.115 10.849 20.172 -0.2403 -0.2780 -0.3108 +36831TIP3 H120556 4.032 10.807 20.152 -0.7210 -0.7708 2.3652 +36831TIP3 H220557 4.090 10.926 20.224 0.9567 -1.1801 1.7193 +36832TIP3 OH220558 7.032 6.385 19.615 0.2873 0.2025 0.5270 +36832TIP3 H120559 6.973 6.348 19.549 1.1613 1.0146 -0.7551 +36832TIP3 H220560 7.062 6.467 19.577 2.3728 -0.2575 1.0607 +36833TIP3 OH220561 2.021 5.346 0.335 -0.6810 -0.6477 0.0106 +36833TIP3 H120562 1.938 5.320 0.375 -0.6787 0.4236 0.7433 +36833TIP3 H220563 2.000 5.424 0.284 0.0040 0.0757 0.8084 +36834TIP3 OH220564 0.837 1.839 3.670 -0.4090 -1.1121 0.0826 +36834TIP3 H120565 0.744 1.854 3.687 -0.5614 -1.2047 -0.6486 +36834TIP3 H220566 0.878 1.844 3.756 -1.1450 -1.4601 0.4583 +36835TIP3 OH220567 1.497 7.085 21.789 -0.2581 0.1652 0.0751 +36835TIP3 H120568 1.402 7.085 21.780 -0.1660 -0.4904 -1.0261 +36835TIP3 H220569 1.529 7.051 21.706 0.9134 -0.2899 0.6902 +36836TIP3 OH220570 8.627 10.464 20.565 0.2434 -0.8329 0.4838 +36836TIP3 H120571 8.541 10.486 20.601 -0.3376 -0.2963 -1.1545 +36836TIP3 H220572 8.631 10.368 20.570 -0.7996 -0.9199 -0.1666 +36837TIP3 OH220573 8.334 4.128 3.428 0.0671 0.3160 -0.3248 +36837TIP3 H120574 8.374 4.165 3.507 -0.6326 2.5712 -0.9482 +36837TIP3 H220575 8.255 4.180 3.415 -0.0411 -0.2814 -2.2958 +36838TIP3 OH220576 3.874 9.284 2.253 0.4030 -0.0671 -0.1376 +36838TIP3 H120577 3.808 9.354 2.250 0.3351 -0.1543 -0.6863 +36838TIP3 H220578 3.880 9.252 2.163 -0.4377 -1.5946 0.3247 +36839TIP3 OH220579 0.949 1.524 2.578 -0.6077 0.6538 -0.1015 +36839TIP3 H120580 0.901 1.474 2.644 -0.4958 1.0290 0.2675 +36839TIP3 H220581 0.928 1.615 2.597 1.4089 0.9258 0.9992 +36840TIP3 OH220582 2.711 11.499 18.112 -0.2563 -0.6730 -0.2288 +36840TIP3 H120583 2.753 11.464 18.190 -0.2551 0.1589 0.1576 +36840TIP3 H220584 2.742 11.444 18.041 0.5055 -0.8434 0.2283 +36841TIP3 OH220585 9.319 7.031 20.683 0.4602 -0.4807 0.2704 +36841TIP3 H120586 9.230 6.996 20.686 -0.1477 0.9251 -0.3248 +36841TIP3 H220587 9.308 7.124 20.704 1.8726 -0.4166 0.8009 +36842TIP3 OH220588 9.868 7.350 3.875 -0.1060 0.2778 0.4221 +36842TIP3 H120589 9.873 7.432 3.924 -2.0335 2.4215 -2.6611 +36842TIP3 H220590 9.941 7.355 3.813 0.2203 -0.7384 0.7083 +36843TIP3 OH220591 9.888 3.946 0.355 -0.4705 -0.2430 0.1224 +36843TIP3 H120592 9.824 4.017 0.365 -2.0496 -1.5284 -0.3575 +36843TIP3 H220593 9.942 3.973 0.281 -2.0864 -0.2226 -1.1151 +36844TIP3 OH220594 9.825 3.383 19.165 -0.1558 0.2839 -0.4920 +36844TIP3 H120595 9.762 3.375 19.237 0.8585 -0.3199 0.3635 +36844TIP3 H220596 9.876 3.302 19.169 2.4172 1.8240 0.5527 +36845TIP3 OH220597 8.212 7.747 1.560 0.5077 0.4597 0.3627 +36845TIP3 H120598 8.260 7.749 1.477 0.2357 -1.2786 0.1359 +36845TIP3 H220599 8.178 7.658 1.567 -0.7995 1.0124 1.6042 +36846TIP3 OH220600 0.825 4.385 18.970 -0.0712 -0.3421 -0.0927 +36846TIP3 H120601 0.849 4.478 18.965 -1.4747 0.0719 0.5688 +36846TIP3 H220602 0.893 4.347 19.026 -0.8873 0.8154 1.7863 +36847TIP3 OH220603 9.852 3.332 19.639 -0.1171 -0.0978 -0.5245 +36847TIP3 H120604 9.881 3.421 19.660 -0.4380 -0.5400 2.1019 +36847TIP3 H220605 9.919 3.276 19.678 -0.2685 -1.0508 -1.5811 +36848TIP3 OH220606 2.914 11.400 3.227 0.7018 0.1832 0.6356 +36848TIP3 H120607 2.961 11.483 3.236 1.1546 -0.0901 0.8635 +36848TIP3 H220608 2.976 11.334 3.258 0.9756 -0.4346 -1.1164 +36849TIP3 OH220609 9.608 10.626 2.285 0.0362 -0.7002 0.2798 +36849TIP3 H120610 9.563 10.544 2.304 -0.4334 -0.4112 0.4301 +36849TIP3 H220611 9.675 10.602 2.220 0.2348 -1.2881 0.6982 +36850TIP3 OH220612 1.278 5.540 18.322 -0.1090 -0.2020 -0.4393 +36850TIP3 H120613 1.208 5.602 18.305 -0.2772 -0.6944 -1.6337 +36850TIP3 H220614 1.358 5.592 18.317 -0.3332 0.1864 -0.0091 +36851TIP3 OH220615 9.017 4.514 21.866 0.4683 0.2782 0.3786 +36851TIP3 H120616 9.023 4.482 21.956 1.0770 0.1406 0.2924 +36851TIP3 H220617 9.106 4.544 21.845 0.0665 1.4337 0.2375 +36852TIP3 OH220618 0.922 9.966 2.864 -0.0311 0.5141 -0.1289 +36852TIP3 H120619 0.874 10.029 2.810 -0.7108 0.1293 0.0210 +36852TIP3 H220620 1.010 9.965 2.826 0.1206 1.8540 0.1213 +36853TIP3 OH220621 9.470 6.124 22.053 0.2311 -0.1892 -0.0025 +36853TIP3 H120622 9.420 6.195 22.011 -0.8400 -0.6949 0.3788 +36853TIP3 H220623 9.452 6.047 22.000 1.5496 -0.1717 -0.5263 +36854TIP3 OH220624 5.085 2.400 21.024 -0.1298 0.2472 0.2362 +36854TIP3 H120625 5.080 2.459 20.949 0.8057 -0.2341 -0.2223 +36854TIP3 H220626 5.135 2.325 20.993 -0.0668 -0.1433 1.2298 +36855TIP3 OH220627 2.748 11.388 1.167 -0.1398 0.1981 0.1393 +36855TIP3 H120628 2.696 11.324 1.118 -2.4276 0.4188 2.0386 +36855TIP3 H220629 2.835 11.383 1.129 -1.1195 -1.4593 -2.1413 +36856TIP3 OH220630 8.982 2.514 0.639 0.0478 -0.4470 -0.0092 +36856TIP3 H120631 9.047 2.474 0.697 0.4156 -0.0555 -0.1518 +36856TIP3 H220632 8.970 2.449 0.569 1.5216 0.1736 -0.8764 +36857TIP3 OH220633 4.893 9.609 22.165 0.1755 -0.2777 0.1100 +36857TIP3 H120634 4.874 9.618 22.071 -0.0311 0.0928 0.1872 +36857TIP3 H220635 4.813 9.571 22.202 -0.2445 0.8230 0.3562 +36858TIP3 OH220636 7.189 7.811 1.052 0.1982 0.3701 -0.1001 +36858TIP3 H120637 7.162 7.900 1.030 -0.0154 0.0834 -1.0412 +36858TIP3 H220638 7.259 7.790 0.990 1.0665 0.2908 0.8724 +36859TIP3 OH220639 5.748 5.039 21.883 -0.2095 -0.6284 0.1151 +36859TIP3 H120640 5.723 4.949 21.864 0.4229 -0.8281 0.2049 +36859TIP3 H220641 5.688 5.093 21.831 -0.0272 -1.1147 -0.5988 +36860TIP3 OH220642 2.299 8.428 2.961 -0.5401 0.0531 -0.0340 +36860TIP3 H120643 2.388 8.393 2.958 0.2839 2.0542 -0.6016 +36860TIP3 H220644 2.250 8.374 2.898 0.1948 -1.2270 0.4653 +36861TIP3 OH220645 10.371 1.908 1.810 -0.3079 -0.6371 -0.7048 +36861TIP3 H120646 10.306 1.961 1.763 -1.5731 0.8872 2.4661 +36861TIP3 H220647 10.319 1.847 1.862 0.7470 0.0490 1.2657 +36862TIP3 OH220648 8.577 5.931 21.261 -0.4255 -0.3207 0.1791 +36862TIP3 H120649 8.599 6.004 21.203 0.0827 0.2098 1.0138 +36862TIP3 H220650 8.530 5.869 21.205 -1.9771 1.1814 -0.2880 +36863TIP3 OH220651 9.437 11.503 0.191 0.6553 -0.1081 0.0917 +36863TIP3 H120652 9.342 11.496 0.192 0.3806 2.4219 0.9121 +36863TIP3 H220653 9.453 11.597 0.182 3.0268 -0.2090 2.2107 +36864TIP3 OH220654 1.458 2.521 19.954 -0.1224 0.2690 0.3113 +36864TIP3 H120655 1.537 2.487 19.911 -1.5597 -1.3224 -1.2454 +36864TIP3 H220656 1.489 2.552 20.039 2.2956 0.4322 -0.5396 +36865TIP3 OH220657 1.738 11.415 21.516 0.1541 -0.3017 -0.1998 +36865TIP3 H120658 1.801 11.371 21.572 0.4474 -2.0417 -1.8302 +36865TIP3 H220659 1.715 11.495 21.565 2.7582 -0.1328 0.9308 +36866TIP3 OH220660 1.664 6.340 19.286 -0.1319 -0.2612 0.5634 +36866TIP3 H120661 1.735 6.376 19.339 -0.7622 0.7824 0.7323 +36866TIP3 H220662 1.704 6.269 19.236 0.9465 0.1191 0.8713 +36867TIP3 OH220663 10.840 5.853 0.045 0.1530 0.3970 0.2674 +36867TIP3 H120664 10.781 5.811 -0.017 -1.9087 0.3405 2.1474 +36867TIP3 H220665 10.889 5.917 -0.007 0.1535 -1.1637 -1.7949 +36868TIP3 OH220666 4.601 2.114 3.934 0.2234 -0.0586 -0.2976 +36868TIP3 H120667 4.695 2.106 3.919 0.4950 -0.2692 1.3331 +36868TIP3 H220668 4.572 2.024 3.952 0.0713 0.2369 1.0356 +36869TIP3 OH220669 2.149 10.587 0.334 0.2646 -0.3380 0.3026 +36869TIP3 H120670 2.167 10.676 0.364 -3.9204 0.6724 0.5688 +36869TIP3 H220671 2.145 10.594 0.239 1.9524 -0.7665 0.1844 +36870TIP3 OH220672 7.009 5.916 1.446 -0.1370 -0.6917 -0.2114 +36870TIP3 H120673 7.086 5.860 1.442 0.4693 0.1211 -0.1174 +36870TIP3 H220674 6.936 5.857 1.428 0.6757 -1.0069 -2.9249 +36871TIP3 OH220675 9.813 6.802 21.007 0.4303 -0.3522 0.0065 +36871TIP3 H120676 9.757 6.876 21.032 0.5793 0.3969 -1.7798 +36871TIP3 H220677 9.895 6.818 21.053 0.6374 0.9002 -0.7543 +36872TIP3 OH220678 10.482 7.881 20.033 -0.6505 0.6657 0.0440 +36872TIP3 H120679 10.508 7.847 19.947 0.9268 1.0793 0.3140 +36872TIP3 H220680 10.444 7.966 20.014 -0.5337 0.6506 -0.2720 +36873TIP3 OH220681 3.074 9.297 0.606 -0.0720 0.4443 0.7931 +36873TIP3 H120682 3.108 9.243 0.534 -0.6068 0.0201 0.8547 +36873TIP3 H220683 3.055 9.381 0.565 -2.2088 -0.3629 -0.0378 +36874TIP3 OH220684 10.995 7.568 3.717 -0.7368 -0.3681 -0.6395 +36874TIP3 H120685 11.019 7.552 3.626 0.9531 0.1712 -0.3307 +36874TIP3 H220686 11.056 7.514 3.767 -0.7900 0.3193 0.1947 +36875TIP3 OH220687 9.659 5.843 20.289 -0.1571 -0.1386 0.7018 +36875TIP3 H120688 9.580 5.808 20.247 0.3210 -1.1298 0.5995 +36875TIP3 H220689 9.659 5.805 20.376 0.1772 -0.0848 0.7263 +36876TIP3 OH220690 3.232 1.487 21.353 0.0245 0.5767 0.5452 +36876TIP3 H120691 3.157 1.545 21.339 -1.1495 -0.6215 1.5617 +36876TIP3 H220692 3.249 1.448 21.268 -0.1759 1.2399 0.1955 +36877TIP3 OH220693 1.488 3.331 19.233 -0.0775 0.6186 -0.0326 +36877TIP3 H120694 1.403 3.354 19.195 -0.2042 -0.9436 -0.8285 +36877TIP3 H220695 1.538 3.298 19.158 1.0782 1.1172 0.5129 +36878TIP3 OH220696 1.905 6.098 1.782 -0.3918 -0.6877 -0.1781 +36878TIP3 H120697 1.991 6.126 1.813 -0.4227 0.3308 -0.9524 +36878TIP3 H220698 1.856 6.079 1.861 0.3372 -0.6605 0.2937 +36879TIP3 OH220699 1.672 10.653 1.119 -0.3467 0.0960 -0.0399 +36879TIP3 H120700 1.713 10.570 1.141 -0.1723 -0.2244 -1.4704 +36879TIP3 H220701 1.618 10.633 1.042 -0.7009 1.1924 -0.0897 +36880TIP3 OH220702 10.960 6.570 22.490 -0.0834 0.2276 0.4126 +36880TIP3 H120703 10.938 6.505 22.557 0.1969 0.4799 0.7544 +36880TIP3 H220704 10.998 6.519 22.419 0.1281 0.0132 0.6766 +36881TIP3 OH220705 8.779 0.637 20.905 0.5038 0.7238 -0.0433 +36881TIP3 H120706 8.730 0.719 20.914 -0.2820 0.6432 -2.7273 +36881TIP3 H220707 8.712 0.568 20.906 0.9764 0.2599 0.3055 +36882TIP3 OH220708 0.153 3.992 2.204 0.9006 0.5548 -0.1929 +36882TIP3 H120709 0.131 3.913 2.155 0.7313 1.2102 -1.1948 +36882TIP3 H220710 0.153 3.964 2.296 0.4160 -0.5055 -0.5031 +36883TIP3 OH220711 10.116 3.800 18.982 0.7217 0.5410 0.4229 +36883TIP3 H120712 10.120 3.792 18.887 -0.5103 0.7069 0.3368 +36883TIP3 H220713 10.180 3.867 19.004 -0.0541 1.6010 -0.4562 +36884TIP3 OH220714 4.738 4.527 19.433 0.2222 0.2510 0.3222 +36884TIP3 H120715 4.685 4.524 19.512 0.5724 -0.1743 0.5497 +36884TIP3 H220716 4.792 4.447 19.437 0.7937 0.6109 0.0460 +36885TIP3 OH220717 4.128 2.363 21.765 -0.1904 0.2345 0.0529 +36885TIP3 H120718 4.033 2.367 21.751 -0.2917 0.3134 0.7045 +36885TIP3 H220719 4.144 2.272 21.792 -0.4703 0.8026 2.3996 +36886TIP3 OH220720 8.906 9.085 22.133 -0.0747 -0.0188 -0.2183 +36886TIP3 H120721 8.915 8.991 22.151 -0.4234 -0.4298 -2.0228 +36886TIP3 H220722 8.971 9.102 22.064 -2.3555 0.2624 -2.4423 +36887TIP3 OH220723 1.368 7.217 0.395 -0.2579 -0.2745 -0.1453 +36887TIP3 H120724 1.457 7.184 0.392 0.3467 1.3380 -0.6590 +36887TIP3 H220725 1.341 7.225 0.304 -0.9431 -0.7524 0.0029 +36888TIP3 OH220726 2.334 6.546 0.234 -0.0244 -0.3139 0.0334 +36888TIP3 H120727 2.407 6.491 0.209 0.6955 0.7999 -0.3915 +36888TIP3 H220728 2.261 6.517 0.179 1.0189 0.8143 -2.0367 +36889TIP3 OH220729 4.878 9.948 -0.002 -0.1311 0.3089 -0.6164 +36889TIP3 H120730 4.842 10.012 0.060 -0.6111 0.9158 -1.4874 +36889TIP3 H220731 4.801 9.901 -0.035 0.3684 -2.2512 1.5749 +36890TIP3 OH220732 4.878 2.383 1.860 0.2360 -0.1355 0.2791 +36890TIP3 H120733 4.797 2.404 1.813 0.1416 0.0574 0.5280 +36890TIP3 H220734 4.878 2.442 1.935 1.3799 0.9866 -0.5516 +36891TIP3 OH220735 10.508 4.960 20.526 0.0989 -0.4178 -0.4740 +36891TIP3 H120736 10.488 4.868 20.545 2.7662 -1.1502 -0.7447 +36891TIP3 H220737 10.438 5.009 20.568 -0.3510 -2.4981 1.4211 +36892TIP3 OH220738 3.071 8.332 20.971 0.3195 -0.7341 -0.1869 +36892TIP3 H120739 3.067 8.332 21.067 0.0688 -0.1730 -0.1918 +36892TIP3 H220740 3.163 8.351 20.951 -0.0214 1.3411 -0.0369 +36893TIP3 OH220741 3.961 5.121 0.850 -0.4703 -0.3508 -0.2404 +36893TIP3 H120742 3.952 5.069 0.770 -0.3839 -0.5918 -0.0961 +36893TIP3 H220743 3.997 5.205 0.821 1.4626 -1.1209 -0.2346 +36894TIP3 OH220744 5.086 5.972 21.619 0.6594 -0.0055 0.3127 +36894TIP3 H120745 5.059 5.935 21.535 -0.5087 -0.7079 0.9701 +36894TIP3 H220746 5.085 5.897 21.680 1.1512 0.5540 1.0270 +36895TIP3 OH220747 0.989 5.826 22.357 -0.4566 0.3240 -0.6528 +36895TIP3 H120748 0.972 5.786 22.272 0.3162 1.1783 -1.2278 +36895TIP3 H220749 1.022 5.914 22.337 3.3276 -0.6590 0.3294 +36896TIP3 OH220750 6.961 3.272 0.844 -0.3406 0.0885 -0.5505 +36896TIP3 H120751 6.929 3.331 0.912 0.0892 -0.3997 0.0860 +36896TIP3 H220752 7.055 3.264 0.862 -0.4237 -0.8943 -0.5425 +36897TIP3 OH220753 8.079 8.903 20.746 0.1817 -0.7375 0.1521 +36897TIP3 H120754 8.158 8.890 20.693 0.7064 0.1939 0.6863 +36897TIP3 H220755 8.078 8.830 20.807 1.1483 -0.2595 0.7569 +36898TIP3 OH220756 9.787 7.420 19.587 -0.3951 0.3780 -0.3398 +36898TIP3 H120757 9.823 7.413 19.676 0.5785 -1.1900 -0.8201 +36898TIP3 H220758 9.741 7.337 19.573 2.3010 -0.9370 -2.4420 +36899TIP3 OH220759 3.733 7.713 20.766 0.3340 -0.4681 0.2303 +36899TIP3 H120760 3.826 7.738 20.764 0.1165 0.3257 -0.2881 +36899TIP3 H220761 3.688 7.783 20.719 -0.2213 -2.2346 -2.0660 +36900TIP3 OH220762 11.438 0.490 21.543 -0.0822 -0.5255 0.1575 +36900TIP3 H120763 11.440 0.490 21.639 -1.8517 -1.9361 0.2335 +36900TIP3 H220764 11.439 0.398 21.519 -1.4218 -0.2307 -1.1130 +36901TIP3 OH220765 7.949 0.521 3.599 0.3536 0.4656 -0.3081 +36901TIP3 H120766 7.879 0.585 3.607 -0.5130 -0.5218 0.2250 +36901TIP3 H220767 7.928 0.472 3.519 1.2494 1.1115 -0.9564 +36902TIP3 OH220768 3.239 0.666 21.962 0.0316 0.2085 0.1240 +36902TIP3 H120769 3.272 0.712 22.039 -0.4715 0.2725 0.3060 +36902TIP3 H220770 3.166 0.720 21.931 0.2539 0.2066 -0.4253 +36903TIP3 OH220771 10.852 0.129 20.055 0.2290 -0.3971 0.4233 +36903TIP3 H120772 10.894 0.215 20.041 -0.2052 -0.1604 0.5644 +36903TIP3 H220773 10.915 0.080 20.108 -1.0003 1.0856 3.4856 +36904TIP3 OH220774 9.059 7.452 3.355 -0.0612 0.1018 0.1648 +36904TIP3 H120775 9.006 7.390 3.305 -0.6541 1.0761 -0.4407 +36904TIP3 H220776 9.142 7.406 3.371 0.2281 -0.1632 -1.8864 +36905TIP3 OH220777 8.080 7.502 1.586 0.2762 -0.2244 -0.8190 +36905TIP3 H120778 7.987 7.495 1.605 0.1820 0.6445 -0.9360 +36905TIP3 H220779 8.092 7.446 1.509 -0.3206 0.3489 -1.3417 +36906TIP3 OH220780 5.438 6.279 2.370 -0.1071 -0.0781 -0.4611 +36906TIP3 H120781 5.410 6.227 2.445 -1.3922 1.1186 -0.0690 +36906TIP3 H220782 5.530 6.300 2.388 -0.6566 1.0058 1.3047 +36907TIP3 OH220783 1.113 1.851 21.841 -0.2064 0.1939 0.1987 +36907TIP3 H120784 1.143 1.942 21.840 0.2486 0.0576 0.7434 +36907TIP3 H220785 1.194 1.800 21.837 -0.1414 -0.1951 3.7407 +36908TIP3 OH220786 3.857 7.854 20.060 0.3046 -0.3241 -0.2794 +36908TIP3 H120787 3.772 7.863 20.104 -0.1581 -0.1696 -1.1922 +36908TIP3 H220788 3.837 7.804 19.981 0.7900 1.0824 -1.3096 +36909TIP3 OH220789 11.295 2.226 21.607 0.3185 0.2324 0.6154 +36909TIP3 H120790 11.247 2.271 21.538 0.6585 0.1235 0.3049 +36909TIP3 H220791 11.303 2.136 21.575 2.7566 0.7380 -0.4477 +36910TIP3 OH220792 5.460 0.786 19.957 -0.2521 -0.2993 -0.3307 +36910TIP3 H120793 5.423 0.846 20.022 0.4795 0.6532 -0.7679 +36910TIP3 H220794 5.384 0.738 19.923 -0.6284 -0.9988 1.3622 +36911TIP3 OH220795 2.003 6.046 20.757 0.3658 0.3002 0.1696 +36911TIP3 H120796 2.007 6.105 20.681 0.4246 1.9988 1.4335 +36911TIP3 H220797 1.911 6.024 20.766 0.1582 1.2242 0.4108 +36912TIP3 OH220798 8.992 4.810 0.615 0.8169 0.1679 0.3007 +36912TIP3 H120799 9.052 4.783 0.545 1.3808 1.4954 0.2396 +36912TIP3 H220800 8.982 4.904 0.603 -1.3088 -0.0134 0.3217 +36913TIP3 OH220801 1.934 6.535 18.671 -0.5764 -0.1848 0.6139 +36913TIP3 H120802 1.842 6.537 18.644 -0.7108 1.2482 1.0677 +36913TIP3 H220803 1.947 6.619 18.716 1.4297 0.4081 -0.9566 +36914TIP3 OH220804 5.281 1.424 21.236 -0.1917 -0.2624 -0.0891 +36914TIP3 H120805 5.257 1.363 21.165 1.1426 -0.9340 0.0157 +36914TIP3 H220806 5.238 1.506 21.212 -1.0267 -0.9034 -0.8700 +36915TIP3 OH220807 0.325 5.994 20.774 0.3910 0.0333 -0.1852 +36915TIP3 H120808 0.258 6.052 20.737 1.3129 2.0578 1.1214 +36915TIP3 H220809 0.279 5.944 20.841 -0.0535 0.6354 -0.0311 +36916TIP3 OH220810 2.242 7.541 2.189 0.3945 0.0629 -0.1350 +36916TIP3 H120811 2.312 7.491 2.146 0.6736 0.1546 0.2051 +36916TIP3 H220812 2.222 7.612 2.127 -1.5993 -1.7385 -1.6834 +36917TIP3 OH220813 1.562 10.719 22.199 0.2145 -0.2507 -0.1189 +36917TIP3 H120814 1.472 10.733 22.169 0.2520 -0.8032 -0.5091 +36917TIP3 H220815 1.553 10.692 22.290 0.0782 1.1253 0.3030 +36918TIP3 OH220816 1.870 4.301 18.256 0.3179 0.2597 -0.1247 +36918TIP3 H120817 1.889 4.389 18.289 0.7779 -0.3777 1.3989 +36918TIP3 H220818 1.956 4.263 18.238 0.1133 0.1660 -0.9418 +36919TIP3 OH220819 1.940 6.712 18.881 -0.3262 0.5616 -0.8408 +36919TIP3 H120820 1.851 6.748 18.881 -0.6178 -0.1400 -0.6229 +36919TIP3 H220821 1.962 6.702 18.974 0.1684 1.1627 -0.8824 +36920TIP3 OH220822 11.322 3.327 19.623 0.7152 0.1882 0.0353 +36920TIP3 H120823 11.251 3.383 19.654 -0.4720 -0.7657 -0.8295 +36920TIP3 H220824 11.286 3.238 19.629 2.1476 -0.3936 0.3493 +36921TIP3 OH220825 3.515 3.496 2.390 0.0701 0.0191 -0.8572 +36921TIP3 H120826 3.509 3.417 2.337 1.3614 0.1794 -1.2914 +36921TIP3 H220827 3.495 3.568 2.330 1.2504 0.1791 -1.0882 +36922TIP3 OH220828 1.336 8.767 20.905 -0.2925 -0.0883 -0.1831 +36922TIP3 H120829 1.353 8.712 20.829 -1.2799 -1.0608 0.2583 +36922TIP3 H220830 1.243 8.788 20.899 -1.0009 -2.1286 1.9093 +36923TIP3 OH220831 3.797 6.250 20.312 0.0674 0.7996 -0.8108 +36923TIP3 H120832 3.790 6.162 20.349 -1.7333 1.2976 0.1369 +36923TIP3 H220833 3.890 6.272 20.322 0.1672 -0.1891 0.9312 +36924TIP3 OH220834 11.154 8.629 22.059 -0.3064 -0.0951 -0.1445 +36924TIP3 H120835 11.161 8.725 22.063 0.1286 -0.1571 0.6275 +36924TIP3 H220836 11.233 8.601 22.013 -1.0169 -0.0094 -1.4573 +36925TIP3 OH220837 5.808 4.077 16.710 0.2778 -0.1302 -0.1155 +36925TIP3 H120838 5.872 4.013 16.679 -0.3123 -1.1629 0.7067 +36925TIP3 H220839 5.829 4.158 16.664 2.1079 -0.4754 0.0618 +36926TIP3 OH220840 10.352 8.629 19.115 -0.2350 -0.4126 0.3223 +36926TIP3 H120841 10.284 8.696 19.120 -0.3427 -0.5840 1.3741 +36926TIP3 H220842 10.374 8.623 19.022 -0.8287 0.4728 0.1195 +36927TIP3 OH220843 2.036 4.393 22.488 0.4021 0.0575 0.2749 +36927TIP3 H120844 2.110 4.377 22.430 -1.5075 1.0849 -2.6563 +36927TIP3 H220845 1.984 4.313 22.483 -1.0439 1.0338 -1.5975 +36928TIP3 OH220846 2.678 9.946 21.998 -0.0730 0.1356 0.0661 +36928TIP3 H120847 2.618 9.918 22.067 1.1877 -0.9807 0.7312 +36928TIP3 H220848 2.747 9.994 22.044 0.9929 -0.9643 -0.3354 +36929TIP3 OH220849 11.271 8.978 21.291 0.0373 -0.0685 0.1338 +36929TIP3 H120850 11.317 8.924 21.226 -1.0138 1.5256 -2.0533 +36929TIP3 H220851 11.341 9.029 21.333 0.5559 0.7565 -1.6141 +36930TIP3 OH220852 8.225 6.218 1.617 0.1564 0.5987 0.5526 +36930TIP3 H120853 8.233 6.273 1.539 0.4360 0.3188 0.3817 +36930TIP3 H220854 8.315 6.192 1.638 -0.0670 -1.0918 -0.3226 +36931TIP3 OH220855 7.576 1.424 0.574 0.1492 0.0511 0.3178 +36931TIP3 H120856 7.592 1.470 0.491 -0.8875 -0.2691 -0.0672 +36931TIP3 H220857 7.607 1.485 0.641 1.0029 0.3129 -0.2935 +36932TIP3 OH220858 1.917 10.785 0.372 0.1287 0.4429 0.3601 +36932TIP3 H120859 1.945 10.866 0.329 -2.7513 0.3304 -2.0147 +36932TIP3 H220860 1.976 10.718 0.337 1.7655 1.2588 1.4349 +36933TIP3 OH220861 3.030 3.538 22.180 -0.3026 -0.2641 0.5583 +36933TIP3 H120862 3.097 3.470 22.191 -0.7537 -0.7807 0.1987 +36933TIP3 H220863 3.079 3.614 22.148 0.3202 -0.1673 1.6961 +36934TIP3 OH220864 11.191 11.143 1.248 0.4123 -0.0356 -0.3581 +36934TIP3 H120865 11.105 11.122 1.283 0.3278 -0.2289 -0.6785 +36934TIP3 H220866 11.182 11.135 1.153 0.7524 0.0531 -0.4021 +36935TIP3 OH220867 10.939 2.805 0.490 0.1374 0.1562 0.8801 +36935TIP3 H120868 10.877 2.836 0.556 0.6023 0.0401 1.3809 +36935TIP3 H220869 10.939 2.710 0.500 -2.4562 -0.2686 -1.6858 +36936TIP3 OH220870 5.264 11.527 22.443 0.8292 -0.2226 0.1324 +36936TIP3 H120871 5.211 11.591 22.396 -0.3426 -1.3492 -0.1599 +36936TIP3 H220872 5.323 11.492 22.376 2.3811 1.4297 0.5834 +36937TIP3 OH220873 6.610 5.705 2.145 0.4202 0.2779 1.1766 +36937TIP3 H120874 6.531 5.756 2.163 0.1172 -0.3410 1.6491 +36937TIP3 H220875 6.652 5.696 2.231 0.1026 -0.8527 1.2281 +36938TIP3 OH220876 9.071 11.047 0.511 -0.1272 0.5314 0.7847 +36938TIP3 H120877 9.018 10.980 0.467 -0.0537 0.3956 0.9020 +36938TIP3 H220878 9.100 11.005 0.592 -1.0251 1.0878 1.4166 +36939TIP3 OH220879 10.719 0.918 20.055 0.5340 0.1364 -0.4266 +36939TIP3 H120880 10.670 0.842 20.025 1.4386 -1.3648 1.6901 +36939TIP3 H220881 10.810 0.901 20.028 0.9249 -0.0811 0.9300 +36940TIP3 OH220882 5.587 10.693 0.621 0.0451 0.4095 -0.6770 +36940TIP3 H120883 5.607 10.742 0.701 -1.2055 -1.0463 0.6116 +36940TIP3 H220884 5.631 10.608 0.634 -0.1016 0.1884 -1.5805 +36941TIP3 OH220885 6.035 1.637 19.247 -0.2130 -0.1019 0.0336 +36941TIP3 H120886 6.099 1.707 19.230 -0.0041 0.0213 1.2424 +36941TIP3 H220887 6.071 1.561 19.202 0.1155 0.2973 -0.3883 +36942TIP3 OH220888 3.623 7.525 2.513 0.8424 0.2478 -0.4294 +36942TIP3 H120889 3.586 7.500 2.428 2.7694 -1.0336 -0.9687 +36942TIP3 H220890 3.695 7.584 2.492 -0.7868 2.7497 0.5953 +36943TIP3 OH220891 4.271 5.599 20.646 -0.4150 -0.3898 0.1802 +36943TIP3 H120892 4.340 5.648 20.600 1.0178 -2.2584 0.2395 +36943TIP3 H220893 4.273 5.633 20.736 0.7336 -0.7001 0.2843 +36944TIP3 OH220894 1.155 8.520 1.123 -0.6596 -0.1100 -0.7380 +36944TIP3 H120895 1.059 8.518 1.127 -0.6070 -1.1103 0.4686 +36944TIP3 H220896 1.180 8.432 1.096 -0.0231 -0.4523 0.8785 +36945TIP3 OH220897 5.266 0.774 0.504 -0.1634 0.8272 0.6926 +36945TIP3 H120898 5.314 0.794 0.424 -0.7033 0.3935 0.2501 +36945TIP3 H220899 5.330 0.783 0.574 0.8229 -0.6007 0.0315 +36946TIP3 OH220900 1.516 3.563 21.003 -0.1364 0.8174 0.7883 +36946TIP3 H120901 1.548 3.478 21.032 -0.8017 1.0176 2.1999 +36946TIP3 H220902 1.452 3.589 21.070 -4.6456 -0.2844 -2.6343 +36947TIP3 OH220903 4.314 6.287 1.043 -0.2401 0.3108 -0.3651 +36947TIP3 H120904 4.221 6.276 1.063 -0.0897 0.9164 0.7231 +36947TIP3 H220905 4.337 6.209 0.992 -0.1095 -2.7150 3.7882 +36948TIP3 OH220906 11.098 11.372 21.870 0.3354 -0.0823 0.2358 +36948TIP3 H120907 11.122 11.423 21.947 2.2490 -0.2337 -0.2032 +36948TIP3 H220908 11.003 11.382 21.862 0.2335 0.6857 2.0556 +36949TIP3 OH220909 4.109 0.211 22.294 -0.2993 -0.2156 -0.4612 +36949TIP3 H120910 4.173 0.149 22.329 -1.4617 -1.3057 -0.1845 +36949TIP3 H220911 4.030 0.195 22.346 -0.4581 1.9571 0.0298 +36950TIP3 OH220912 2.330 7.802 19.164 -0.3679 -0.8996 -0.1293 +36950TIP3 H120913 2.335 7.880 19.108 0.6267 -0.9534 -0.1356 +36950TIP3 H220914 2.406 7.750 19.139 -0.8687 -1.7421 0.0805 +36951TIP3 OH220915 4.842 10.173 20.769 0.3804 0.2559 0.6162 +36951TIP3 H120916 4.892 10.223 20.703 1.3231 -1.9642 -0.4634 +36951TIP3 H220917 4.782 10.120 20.718 -0.9755 0.6374 1.7655 +36952TIP3 OH220918 9.383 7.122 2.895 0.5115 0.0060 -1.0053 +36952TIP3 H120919 9.334 7.183 2.839 -1.1442 -1.4673 -1.2490 +36952TIP3 H220920 9.362 7.151 2.984 0.2907 0.2236 -1.1252 +36953TIP3 OH220921 3.105 4.376 21.244 -0.3005 0.5132 -0.4811 +36953TIP3 H120922 3.069 4.460 21.274 1.5236 1.2689 -0.2630 +36953TIP3 H220923 3.048 4.349 21.172 -2.0216 0.9878 0.6268 +36954TIP3 OH220924 1.061 10.342 1.639 0.4109 0.2195 -0.3213 +36954TIP3 H120925 1.118 10.394 1.583 1.2339 -0.6095 -0.2883 +36954TIP3 H220926 1.078 10.375 1.727 2.8676 -1.7112 0.0430 +36955TIP3 OH220927 8.385 2.435 21.873 -0.1768 0.2050 -0.0077 +36955TIP3 H120928 8.460 2.491 21.857 -1.0907 0.8091 -2.7557 +36955TIP3 H220929 8.369 2.443 21.967 3.0808 0.0878 0.6816 +36956TIP3 OH220930 0.479 7.280 0.103 0.0843 -0.3866 0.2684 +36956TIP3 H120931 0.425 7.250 0.177 0.0033 0.8609 0.7263 +36956TIP3 H220932 0.555 7.322 0.143 -1.2869 2.8498 -0.2130 +36957TIP3 OH220933 2.697 4.408 20.600 -0.4366 -0.4319 -0.0640 +36957TIP3 H120934 2.698 4.482 20.661 1.0660 -1.4723 1.2713 +36957TIP3 H220935 2.619 4.358 20.625 0.0308 -0.7184 0.8998 +36958TIP3 OH220936 4.097 7.297 21.393 0.6832 -0.2577 -0.5393 +36958TIP3 H120937 4.067 7.225 21.449 0.4624 -0.7496 -1.2678 +36958TIP3 H220938 4.192 7.301 21.407 0.3001 1.6657 2.1882 +36959TIP3 OH220939 2.193 9.718 21.854 -0.4710 0.1078 0.0749 +36959TIP3 H120940 2.168 9.716 21.762 0.9762 0.7633 -0.3641 +36959TIP3 H220941 2.113 9.695 21.902 -1.0118 -1.1218 -1.3676 +36960TIP3 OH220942 0.120 4.344 18.515 0.0867 -0.0374 -0.2657 +36960TIP3 H120943 0.185 4.283 18.481 -0.6259 -1.0992 0.2177 +36960TIP3 H220944 0.162 4.430 18.509 0.9464 -0.5111 -1.3560 +36961TIP3 OH220945 4.070 7.433 3.940 -0.1221 0.2606 -0.1929 +36961TIP3 H120946 3.996 7.425 4.001 0.1584 -0.3814 0.0740 +36961TIP3 H220947 4.047 7.506 3.883 -0.2008 1.1601 0.9594 +36962TIP3 OH220948 1.864 7.837 19.848 0.6534 0.4242 0.0855 +36962TIP3 H120949 1.791 7.882 19.806 -1.0856 -1.6272 0.7402 +36962TIP3 H220950 1.926 7.820 19.777 0.0176 1.2729 -0.6951 +36963TIP3 OH220951 1.702 4.367 21.597 -0.5916 -0.8366 0.1891 +36963TIP3 H120952 1.771 4.306 21.621 -1.2725 -1.3858 0.8299 +36963TIP3 H220953 1.632 4.349 21.660 -0.8254 0.5728 0.3635 +36964TIP3 OH220954 4.190 3.948 19.418 -0.0114 0.6346 -0.4771 +36964TIP3 H120955 4.233 4.026 19.454 -2.7349 2.0398 -0.0304 +36964TIP3 H220956 4.180 3.967 19.325 1.6401 -0.3884 -0.9067 +36965TIP3 OH220957 1.264 3.560 2.965 0.0037 -0.2548 -0.2256 +36965TIP3 H120958 1.207 3.496 3.009 -1.7379 0.8302 -0.8122 +36965TIP3 H220959 1.351 3.543 3.001 -0.7554 -1.6616 1.0720 +36966TIP3 OH220960 3.093 4.781 19.421 0.3386 0.3774 -0.3412 +36966TIP3 H120961 3.094 4.838 19.498 -0.0176 -0.4858 0.3134 +36966TIP3 H220962 3.006 4.792 19.384 -0.7548 -1.7868 1.3782 +36967TIP3 OH220963 5.963 5.287 21.829 0.2993 -0.3885 0.1198 +36967TIP3 H120964 5.933 5.303 21.919 0.1476 -2.6088 0.5307 +36967TIP3 H220965 5.900 5.333 21.774 0.1112 0.6144 1.1375 +36968TIP3 OH220966 10.213 2.191 22.023 -0.0252 -0.2662 -0.1484 +36968TIP3 H120967 10.210 2.287 22.025 -0.9580 -0.2932 0.5252 +36968TIP3 H220968 10.182 2.165 22.110 -1.4451 -1.1971 -0.9101 +36969TIP3 OH220969 2.908 11.410 20.634 0.0309 -0.2481 0.2603 +36969TIP3 H120970 2.920 11.315 20.638 0.7478 -0.1835 -0.2543 +36969TIP3 H220971 2.981 11.442 20.582 -0.7118 0.5003 -0.3668 +36970TIP3 OH220972 11.152 2.488 2.550 0.0275 0.0873 -0.3577 +36970TIP3 H120973 11.111 2.573 2.535 0.1899 0.1814 -0.2713 +36970TIP3 H220974 11.086 2.424 2.523 -0.6375 0.2209 0.9070 +36971TIP3 OH220975 2.315 0.629 2.524 0.3873 0.2038 -0.0330 +36971TIP3 H120976 2.274 0.641 2.610 -0.4224 1.8717 -0.5977 +36971TIP3 H220977 2.303 0.537 2.504 -1.7109 0.2965 0.5467 +36972TIP3 OH220978 0.440 3.801 21.064 0.2405 -0.2289 -0.5709 +36972TIP3 H120979 0.362 3.844 21.031 0.5937 0.0220 -1.0930 +36972TIP3 H220980 0.495 3.872 21.097 0.3690 -0.3792 -0.4568 +36973TIP3 OH220981 11.018 10.895 19.310 -0.2129 0.8855 0.0687 +36973TIP3 H120982 10.988 10.818 19.359 1.2375 0.9739 1.1850 +36973TIP3 H220983 10.999 10.875 19.219 1.1245 -1.3237 0.1874 +36974TIP3 OH220984 2.134 6.597 19.509 -0.0185 -0.1441 -0.4881 +36974TIP3 H120985 2.177 6.680 19.530 -0.2330 -0.1524 -0.0092 +36974TIP3 H220986 2.103 6.609 19.419 0.9583 -0.1300 -0.8331 +36975TIP3 OH220987 3.307 5.920 21.884 0.2207 0.2059 0.0364 +36975TIP3 H120988 3.222 5.879 21.900 -0.3112 1.0120 -0.6658 +36975TIP3 H220989 3.286 6.008 21.854 1.3406 0.8686 1.1356 +36976TIP3 OH220990 8.361 5.223 19.333 -0.0314 -0.3343 0.1926 +36976TIP3 H120991 8.298 5.294 19.345 0.7868 0.7845 -1.5835 +36976TIP3 H220992 8.358 5.205 19.239 0.7458 -1.7543 0.4155 +36977TIP3 OH220993 1.804 10.001 2.241 -0.0152 -0.2940 -0.1397 +36977TIP3 H120994 1.780 10.091 2.264 0.7519 -0.1563 0.1500 +36977TIP3 H220995 1.782 9.949 2.318 0.6690 -0.1578 0.1499 +36978TIP3 OH220996 3.028 1.116 19.970 -0.3175 0.2861 -0.3841 +36978TIP3 H120997 2.991 1.036 19.932 -2.8491 0.7945 0.8015 +36978TIP3 H220998 2.957 1.179 19.967 0.9601 1.8572 0.6525 +36979TIP3 OH220999 11.123 0.114 1.659 0.4458 0.1784 -0.1250 +36979TIP3 H121000 11.141 0.031 1.615 0.4286 0.0554 0.1017 +36979TIP3 H221001 11.028 0.115 1.670 0.5899 -0.5141 1.3345 +36980TIP3 OH221002 6.798 2.643 21.926 -0.4653 -0.1047 -0.0449 +36980TIP3 H121003 6.747 2.634 21.846 -0.8064 -1.2587 0.2766 +36980TIP3 H221004 6.751 2.589 21.990 1.8263 -2.3209 -0.0730 +36981TIP3 OH221005 10.198 6.391 21.191 0.2428 -0.3392 0.3220 +36981TIP3 H121006 10.282 6.423 21.157 0.1117 0.0796 0.3792 +36981TIP3 H221007 10.177 6.451 21.262 -1.7399 1.7302 -1.8102 +36982TIP3 OH221008 10.870 10.425 3.298 -0.4890 -0.1034 0.5027 +36982TIP3 H121009 10.946 10.459 3.344 -0.2451 -1.0080 0.7839 +36982TIP3 H221010 10.799 10.428 3.363 -1.2850 2.7019 -0.3379 +36983TIP3 OH221011 3.212 3.036 21.738 -0.6404 1.2582 0.6360 +36983TIP3 H121012 3.128 3.081 21.729 -1.0643 0.9735 2.6601 +36983TIP3 H221013 3.242 3.058 21.827 0.0375 -0.9050 1.0025 +36984TIP3 OH221014 1.845 6.696 22.074 -0.3531 0.7444 0.3678 +36984TIP3 H121015 1.765 6.696 22.126 -0.2887 0.3964 0.4666 +36984TIP3 H221016 1.916 6.707 22.138 -0.2408 -0.1464 0.4109 +36985TIP3 OH221017 1.276 6.832 19.322 0.3785 -1.1539 0.0954 +36985TIP3 H121018 1.337 6.858 19.252 -0.6814 2.1980 0.2390 +36985TIP3 H221019 1.193 6.818 19.277 -0.2458 0.7657 0.5650 +36986TIP3 OH221020 5.542 0.870 22.112 0.4750 -0.1834 0.7488 +36986TIP3 H121021 5.470 0.856 22.051 1.7761 1.0548 -1.1752 +36986TIP3 H221022 5.576 0.783 22.130 -1.6139 -0.8245 1.9157 +36987TIP3 OH221023 5.072 2.863 20.195 0.1786 0.2864 -0.4611 +36987TIP3 H121024 5.103 2.776 20.221 -1.2533 -0.1720 -0.1377 +36987TIP3 H221025 5.051 2.854 20.102 0.6579 0.4889 -0.5915 +36988TIP3 OH221026 10.124 1.710 2.253 0.2583 0.0881 -0.3780 +36988TIP3 H121027 10.070 1.788 2.266 -1.3686 -0.7312 -1.7755 +36988TIP3 H221028 10.167 1.696 2.338 -2.2786 0.4100 1.0778 +36989TIP3 OH221029 8.353 4.059 20.752 -0.1830 0.5809 -0.1478 +36989TIP3 H121030 8.298 4.127 20.714 -1.3066 -0.3689 -0.2795 +36989TIP3 H221031 8.315 4.043 20.838 0.4210 0.5143 0.1069 +36990TIP3 OH221032 8.484 7.256 20.152 -0.2385 -0.7666 -0.0206 +36990TIP3 H121033 8.423 7.304 20.096 0.7832 -0.7207 -1.1145 +36990TIP3 H221034 8.429 7.189 20.194 -1.1933 -0.2328 -0.3844 +36991TIP3 OH221035 2.878 2.310 20.611 -0.1865 0.2171 -0.1050 +36991TIP3 H121036 2.940 2.338 20.543 -0.6999 0.4412 -0.4868 +36991TIP3 H221037 2.840 2.391 20.644 -1.5420 0.0047 -1.0815 +36992TIP3 OH221038 5.921 1.871 0.414 -0.2174 -0.6488 -0.5452 +36992TIP3 H121039 5.961 1.786 0.397 1.5336 0.1089 -0.4229 +36992TIP3 H221040 5.963 1.902 0.494 0.2205 0.9367 -1.3459 +36993TIP3 OH221041 11.099 6.862 19.423 -0.0505 -0.2476 -0.9227 +36993TIP3 H121042 11.168 6.918 19.458 0.3829 -1.0009 -0.5355 +36993TIP3 H221043 11.018 6.896 19.460 0.4225 -1.2861 1.2426 +36994TIP3 OH221044 2.552 9.863 22.216 -0.6272 -0.9329 -0.4807 +36994TIP3 H121045 2.469 9.823 22.189 -1.5126 0.4767 0.0201 +36994TIP3 H221046 2.551 9.859 22.312 -0.1886 -0.7575 -0.4671 +36995TIP3 OH221047 4.526 0.058 1.277 -0.1876 -0.0458 -0.1194 +36995TIP3 H121048 4.544 0.041 1.185 -0.9761 -1.5388 -0.0231 +36995TIP3 H221049 4.612 0.061 1.319 0.1076 -1.2987 -0.5964 +36996TIP3 OH221050 2.975 10.212 0.738 -0.1267 0.2563 0.3097 +36996TIP3 H121051 2.933 10.227 0.822 -0.5827 -1.1374 0.3573 +36996TIP3 H221052 2.926 10.266 0.676 0.0338 1.0736 0.8810 +36997TIP3 OH221053 0.817 6.616 18.577 0.1297 0.2778 -0.8896 +36997TIP3 H121054 0.753 6.559 18.533 0.2102 -0.2913 -0.2959 +36997TIP3 H221055 0.899 6.601 18.531 0.5924 -1.5387 0.3977 +36998TIP3 OH221056 1.244 7.339 19.452 -0.4091 -0.2139 0.3998 +36998TIP3 H121057 1.300 7.262 19.440 -0.4801 -0.7975 3.1459 +36998TIP3 H221058 1.179 7.333 19.381 1.9313 -0.3929 -1.8885 +36999TIP3 OH221059 1.816 10.927 22.309 0.7995 0.1686 -0.2751 +36999TIP3 H121060 1.847 10.845 22.271 -0.6856 -0.6473 0.1961 +36999TIP3 H221061 1.721 10.918 22.310 0.6496 1.6258 0.4179 +37000TIP3 OH221062 10.899 3.111 19.321 0.1149 -0.6484 -0.0546 +37000TIP3 H121063 10.825 3.118 19.381 1.0834 1.2668 1.0326 +37000TIP3 H221064 10.871 3.160 19.243 -0.2229 -0.9975 -0.1533 +37001TIP3 OH221065 10.547 1.283 19.747 0.2265 -0.1963 0.4330 +37001TIP3 H121066 10.530 1.369 19.785 1.1850 0.3367 -0.3209 +37001TIP3 H221067 10.573 1.228 19.821 -0.0616 0.2353 0.8613 +37002TIP3 OH221068 5.431 6.353 19.906 -0.6831 0.1082 0.4627 +37002TIP3 H121069 5.344 6.381 19.878 -1.5683 -3.7920 -1.2500 +37002TIP3 H221070 5.423 6.337 20.000 -2.3079 -1.5653 0.0841 +37003TIP3 OH221071 2.554 0.768 21.687 0.2962 -0.0477 -0.5214 +37003TIP3 H121072 2.606 0.804 21.759 0.6688 -0.5595 -0.5336 +37003TIP3 H221073 2.616 0.715 21.637 -0.3804 -1.1944 -0.1665 +37004TIP3 OH221074 10.150 0.600 22.257 -0.5108 0.0182 0.3799 +37004TIP3 H121075 10.136 0.548 22.337 -0.3850 0.2570 0.5546 +37004TIP3 H221076 10.146 0.535 22.186 -2.0536 -0.0174 0.4491 +37005TIP3 OH221077 3.406 4.207 19.442 0.4947 -0.3237 0.4527 +37005TIP3 H121078 3.313 4.187 19.449 -0.1621 1.4425 -1.8275 +37005TIP3 H221079 3.445 4.128 19.404 -0.7754 0.0669 -1.8922 +37006TIP3 OH221080 0.455 9.220 19.950 0.0126 0.2391 0.4592 +37006TIP3 H121081 0.529 9.182 19.903 -0.7741 -1.1227 0.2721 +37006TIP3 H221082 0.407 9.268 19.882 0.5894 0.9336 0.5348 +37007TIP3 OH221083 3.178 0.491 2.134 0.1407 -0.8699 0.3823 +37007TIP3 H121084 3.207 0.403 2.158 0.5458 -0.6026 0.8867 +37007TIP3 H221085 3.208 0.547 2.206 1.8614 0.0371 -0.9491 +37008TIP3 OH221086 4.244 9.109 19.996 -0.0549 0.2933 -0.6143 +37008TIP3 H121087 4.184 9.178 20.023 1.0701 0.7674 0.7591 +37008TIP3 H221088 4.332 9.145 20.011 0.5672 -1.1507 -0.5568 +37009TIP3 OH221089 2.431 8.294 19.586 0.2398 -0.4551 -0.0795 +37009TIP3 H121090 2.411 8.383 19.557 0.1024 -0.4482 0.0388 +37009TIP3 H221091 2.482 8.306 19.667 1.5160 -0.4481 -0.8542 +37010TIP3 OH221092 1.359 7.759 21.378 -0.6268 -0.0476 -0.1836 +37010TIP3 H121093 1.332 7.848 21.400 -0.8042 0.1101 -1.0439 +37010TIP3 H221094 1.416 7.769 21.302 -0.2383 -0.6268 0.0212 +37011TIP3 OH221095 7.642 5.993 19.310 0.2594 0.1661 -0.1490 +37011TIP3 H121096 7.547 6.000 19.316 0.3761 0.9283 1.3308 +37011TIP3 H221097 7.665 5.919 19.365 0.3804 -1.6567 -2.4878 +37012TIP3 OH221098 3.422 2.860 0.904 -0.2101 -0.1709 -0.0452 +37012TIP3 H121099 3.401 2.899 0.989 3.2932 -1.0972 1.4189 +37012TIP3 H221100 3.431 2.934 0.845 -0.7053 0.6383 0.8645 +37013TIP3 OH221101 3.922 1.441 2.622 -0.1554 0.3300 0.0891 +37013TIP3 H121102 4.017 1.446 2.630 0.0034 -0.5658 -0.9149 +37013TIP3 H221103 3.907 1.426 2.529 -1.3830 2.1507 -0.0675 +37014TIP3 OH221104 3.704 5.727 0.802 0.3809 0.4218 0.1629 +37014TIP3 H121105 3.779 5.712 0.745 -0.0695 0.7875 -0.5329 +37014TIP3 H221106 3.742 5.764 0.882 1.0261 -0.2358 0.1695 +37015TIP3 OH221107 6.065 5.177 21.245 0.0101 0.1952 -0.8659 +37015TIP3 H121108 6.120 5.216 21.313 0.0389 1.1955 -1.4378 +37015TIP3 H221109 6.098 5.216 21.163 -1.3110 0.5593 -1.2521 +37016TIP3 OH221110 6.366 4.908 2.406 -0.1420 -0.6760 -0.1150 +37016TIP3 H121111 6.358 4.845 2.335 -0.4194 -0.2107 -0.5060 +37016TIP3 H221112 6.385 4.991 2.362 -1.2337 -0.1962 0.2790 +37017TIP3 OH221113 3.409 10.885 20.633 -0.1087 0.7313 0.6018 +37017TIP3 H121114 3.497 10.919 20.649 0.8280 -1.4392 0.4331 +37017TIP3 H221115 3.373 10.870 20.721 -1.6131 4.4659 0.7845 +37018TIP3 OH221116 11.492 8.159 -0.023 -0.0845 -0.0689 -0.0883 +37018TIP3 H121117 11.500 8.218 0.052 -0.4140 -0.4997 0.2951 +37018TIP3 H221118 11.564 8.097 -0.013 1.0226 0.9959 -1.1747 +37019TIP3 OH221119 7.291 3.356 21.898 0.4445 0.3997 -0.4321 +37019TIP3 H121120 7.209 3.389 21.934 0.1937 0.1569 -0.7779 +37019TIP3 H221121 7.317 3.421 21.833 -0.4282 -0.4358 -1.6384 +37020TIP3 OH221122 1.300 1.592 4.081 -0.4673 0.1598 -1.0699 +37020TIP3 H121123 1.384 1.548 4.066 -0.4063 0.3866 -1.4086 +37020TIP3 H221124 1.322 1.668 4.134 -0.5987 -0.3094 -0.3250 +37021TIP3 OH221125 0.689 3.695 20.887 -0.3452 0.2493 -0.0195 +37021TIP3 H121126 0.594 3.687 20.873 -0.0116 -0.8714 -2.0158 +37021TIP3 H221127 0.724 3.720 20.802 1.1425 0.9837 0.7700 +37022TIP3 OH221128 1.572 6.461 1.398 0.0677 0.2543 -0.4577 +37022TIP3 H121129 1.599 6.533 1.342 -0.5820 -0.4459 -1.7067 +37022TIP3 H221130 1.476 6.464 1.398 0.0479 0.3578 0.7943 +37023TIP3 OH221131 2.778 2.053 20.548 0.3197 -0.1436 0.3180 +37023TIP3 H121132 2.795 2.139 20.587 -1.9613 0.3680 0.3253 +37023TIP3 H221133 2.789 1.992 20.620 -0.5941 0.4342 0.9600 +37024TIP3 OH221134 11.256 10.476 19.592 -0.8949 0.7033 0.0231 +37024TIP3 H121135 11.206 10.556 19.577 0.5042 1.4323 -0.8752 +37024TIP3 H221136 11.223 10.414 19.527 -1.6251 0.6924 0.3923 +37025TIP3 OH221137 5.850 2.394 2.714 0.0844 -0.2920 -0.2263 +37025TIP3 H121138 5.768 2.345 2.719 0.0409 -0.4279 -1.6418 +37025TIP3 H221139 5.824 2.486 2.718 0.0754 -0.3432 1.4392 +37026TIP3 OH221140 8.700 4.601 22.140 -0.2281 -0.2332 -0.1413 +37026TIP3 H121141 8.688 4.507 22.153 1.3056 -0.6410 -1.3361 +37026TIP3 H221142 8.629 4.627 22.082 0.5060 -1.1045 -1.4704 +37027TIP3 OH221143 6.767 3.601 1.248 0.0898 0.4188 -0.0321 +37027TIP3 H121144 6.782 3.613 1.341 -0.4298 -1.8311 0.4063 +37027TIP3 H221145 6.671 3.593 1.240 0.2330 -1.4501 -0.4028 +37028TIP3 OH221146 4.984 6.992 2.679 0.3475 -0.0570 -0.3626 +37028TIP3 H121147 4.947 6.974 2.592 -2.6335 -0.5483 0.8821 +37028TIP3 H221148 4.920 6.956 2.740 1.6999 1.4232 2.0796 +37029TIP3 OH221149 8.748 9.588 2.000 -0.5991 0.4979 -0.2032 +37029TIP3 H121150 8.666 9.626 1.967 -0.7053 1.8866 1.5218 +37029TIP3 H221151 8.814 9.614 1.935 -1.3386 0.2769 -1.0594 +37030TIP3 OH221152 2.577 3.129 19.938 -0.2441 0.2002 0.1975 +37030TIP3 H121153 2.645 3.196 19.936 0.7436 -0.7917 -0.2424 +37030TIP3 H221154 2.545 3.130 20.028 0.6614 0.3813 0.5267 +37031TIP3 OH221155 5.815 4.165 0.968 0.1811 0.4152 -0.0254 +37031TIP3 H121156 5.906 4.180 0.943 1.1274 -1.6996 1.7797 +37031TIP3 H221157 5.807 4.208 1.053 -0.6746 0.9671 -0.3744 +37032TIP3 OH221158 8.088 1.386 20.608 0.2844 1.1019 -0.3017 +37032TIP3 H121159 8.160 1.440 20.641 0.6568 1.1443 -1.1369 +37032TIP3 H221160 8.031 1.372 20.683 1.9392 -0.1936 0.7742 +37033TIP3 OH221161 10.258 3.111 0.869 -0.8425 0.3487 -0.6864 +37033TIP3 H121162 10.272 3.205 0.864 -1.5065 0.4059 -1.9652 +37033TIP3 H221163 10.329 3.079 0.923 1.1013 1.2456 -2.5601 +37034TIP3 OH221164 0.760 5.201 17.922 0.0222 -0.6758 -0.0603 +37034TIP3 H121165 0.772 5.108 17.942 -2.2533 -0.7071 1.5109 +37034TIP3 H221166 0.665 5.213 17.918 0.2058 1.8148 1.0143 +37035TIP3 OH221167 0.582 5.546 19.262 0.0600 -0.0330 -0.2379 +37035TIP3 H121168 0.676 5.559 19.249 0.7097 -1.3756 2.2930 +37035TIP3 H221169 0.568 5.567 19.355 -1.9781 -0.5661 -0.3811 +37036TIP3 OH221170 5.356 5.740 20.268 -0.2257 -0.3620 0.2961 +37036TIP3 H121171 5.426 5.692 20.222 -0.2146 0.1771 -0.2685 +37036TIP3 H221172 5.276 5.712 20.225 -0.2564 -0.1769 0.2322 +37037TIP3 OH221173 9.341 5.008 2.686 0.0171 0.3084 -0.4364 +37037TIP3 H121174 9.312 5.065 2.614 -0.1254 0.2033 -0.4623 +37037TIP3 H221175 9.437 5.005 2.677 0.0816 1.0055 -0.0935 +37038TIP3 OH221176 7.083 8.856 19.612 -0.1600 -0.3282 0.3861 +37038TIP3 H121177 7.154 8.817 19.664 -1.1823 -0.4690 1.7168 +37038TIP3 H221178 7.122 8.935 19.575 1.7064 -2.0878 -1.6928 +37039TIP3 OH221179 10.100 6.586 19.578 -0.6516 1.3925 0.0561 +37039TIP3 H121180 10.095 6.675 19.543 0.9337 1.5188 0.0866 +37039TIP3 H221181 10.051 6.533 19.515 -2.6075 2.4141 0.6302 +37040TIP3 OH221182 6.950 10.153 2.991 -0.1131 0.6673 0.1421 +37040TIP3 H121183 7.006 10.197 2.927 -1.6444 1.1013 -0.9343 +37040TIP3 H221184 6.869 10.203 2.992 -2.4188 -2.6081 -1.9952 +37041TIP3 OH221185 1.909 0.948 0.551 0.1212 -0.7791 0.4605 +37041TIP3 H121186 1.867 0.971 0.469 0.3067 -0.7003 0.3855 +37041TIP3 H221187 1.989 1.002 0.553 0.6416 -1.5192 0.2127 +37042TIP3 OH221188 10.316 3.736 20.149 -0.1376 -0.2602 0.0688 +37042TIP3 H121189 10.323 3.654 20.101 2.1706 -0.9772 1.4709 +37042TIP3 H221190 10.231 3.730 20.194 0.2940 -2.2220 0.6994 +37043TIP3 OH221191 8.434 11.087 3.162 -1.0993 0.3292 -0.3211 +37043TIP3 H121192 8.437 11.042 3.247 0.0798 1.5781 0.3282 +37043TIP3 H221193 8.524 11.114 3.146 -1.9693 4.2291 0.3263 +37044TIP3 OH221194 11.179 5.795 1.580 -0.7054 0.1321 0.1591 +37044TIP3 H121195 11.196 5.884 1.611 0.3020 0.2797 -0.7500 +37044TIP3 H221196 11.254 5.744 1.611 -1.3144 -0.4343 0.7397 +37045TIP3 OH221197 0.278 10.807 21.252 -0.5872 0.0529 -0.2644 +37045TIP3 H121198 0.352 10.746 21.248 0.4054 1.2812 -2.4150 +37045TIP3 H221199 0.205 10.758 21.215 0.2909 0.1885 -2.3224 +37046TIP3 OH221200 9.871 5.814 2.802 0.7700 0.4732 0.1354 +37046TIP3 H121201 9.812 5.838 2.873 0.0552 0.9674 -0.5978 +37046TIP3 H221202 9.905 5.728 2.827 -0.0923 0.2795 0.6942 +37047TIP3 OH221203 5.227 11.129 20.380 0.0193 -0.5939 -0.1751 +37047TIP3 H121204 5.280 11.166 20.309 -1.8108 1.4737 -0.5297 +37047TIP3 H221205 5.239 11.034 20.370 2.1645 -0.2727 -1.3617 +37048TIP3 OH221206 5.043 3.459 3.300 -0.1087 -0.5405 0.1522 +37048TIP3 H121207 4.956 3.498 3.289 1.3783 3.3527 0.6387 +37048TIP3 H221208 5.034 3.404 3.378 -1.8619 0.7511 0.9471 +37049TIP3 OH221209 0.741 1.972 2.217 0.0968 0.0794 0.0619 +37049TIP3 H121210 0.695 1.973 2.301 0.7155 0.6284 0.4057 +37049TIP3 H221211 0.691 1.911 2.163 -1.6551 1.3847 0.0748 +37050TIP3 OH221212 7.753 1.708 21.171 0.2225 0.4272 -0.6002 +37050TIP3 H121213 7.705 1.682 21.092 -1.0662 -0.3553 0.3954 +37050TIP3 H221214 7.819 1.640 21.182 0.7949 0.8489 -1.2981 +37051TIP3 OH221215 3.059 3.452 1.335 0.1318 -0.1894 -0.1181 +37051TIP3 H121216 2.967 3.473 1.352 1.3102 3.9914 2.7358 +37051TIP3 H221217 3.075 3.373 1.387 -1.7488 -0.9587 -0.6065 +37052TIP3 OH221218 5.541 0.867 2.356 -0.0892 -0.4690 0.3134 +37052TIP3 H121219 5.533 0.865 2.451 0.8741 -0.5775 0.4051 +37052TIP3 H221220 5.636 0.867 2.340 -0.2305 0.3935 -0.6239 +37053TIP3 OH221221 3.656 9.240 0.935 -0.2112 0.5417 0.1533 +37053TIP3 H121222 3.732 9.275 0.982 -0.4899 2.8051 -0.9374 +37053TIP3 H221223 3.581 9.265 0.989 -0.4591 2.3451 -0.9207 +37054TIP3 OH221224 2.833 9.698 20.477 -0.1221 -0.1133 -0.5731 +37054TIP3 H121225 2.922 9.668 20.456 -0.2806 -0.8133 -0.2545 +37054TIP3 H221226 2.822 9.777 20.423 0.2835 -0.6467 -1.4589 +37055TIP3 OH221227 10.229 3.755 1.244 0.5273 -0.2028 -0.2476 +37055TIP3 H121228 10.272 3.716 1.320 0.7619 -2.5972 -1.5094 +37055TIP3 H221229 10.159 3.694 1.221 -0.5850 1.2911 -1.0144 +37056TIP3 OH221230 9.079 5.404 22.123 -0.2040 0.4933 -0.1526 +37056TIP3 H121231 9.052 5.314 22.104 -0.4071 0.8068 -1.4923 +37056TIP3 H221232 9.140 5.425 22.053 -0.4672 1.5271 -0.0853 +37057TIP3 OH221233 10.081 3.911 3.877 0.0010 -0.4151 0.4721 +37057TIP3 H121234 10.111 3.995 3.912 -1.8591 -0.1885 1.6690 +37057TIP3 H221235 10.148 3.886 3.813 -0.5577 3.1631 -1.7965 +37058TIP3 OH221236 5.420 5.139 1.821 -0.0149 -0.0643 0.4409 +37058TIP3 H121237 5.368 5.059 1.820 0.9525 -0.7233 0.5472 +37058TIP3 H221238 5.402 5.181 1.737 -0.1591 -0.6471 0.1769 +37059TIP3 OH221239 9.743 0.602 2.252 0.3155 0.0950 0.7483 +37059TIP3 H121240 9.795 0.639 2.323 2.0289 0.2149 -0.5138 +37059TIP3 H221241 9.749 0.666 2.181 3.2511 -2.2984 -1.4552 +37060TIP3 OH221242 6.740 10.385 1.981 0.1030 0.0555 -0.4056 +37060TIP3 H121243 6.794 10.422 1.911 -0.5178 0.3024 -0.7564 +37060TIP3 H221244 6.727 10.457 2.042 0.2164 -0.0189 -0.2938 +37061TIP3 OH221245 3.488 6.237 0.870 0.0741 0.0189 0.0668 +37061TIP3 H121246 3.422 6.306 0.864 -0.2742 -0.1272 1.7792 +37061TIP3 H221247 3.449 6.171 0.927 1.0497 -0.8378 -0.2292 +37062TIP3 OH221248 4.155 8.071 3.624 0.8651 0.1574 0.6691 +37062TIP3 H121249 4.060 8.067 3.619 0.9440 -1.0536 -1.0349 +37062TIP3 H221250 4.177 8.024 3.704 0.0568 -0.5342 0.5051 +37063TIP3 OH221251 5.739 10.866 20.277 0.2724 -0.2515 0.0719 +37063TIP3 H121252 5.765 10.859 20.185 -0.9750 -0.9159 -0.2494 +37063TIP3 H221253 5.762 10.956 20.302 0.8818 -0.1584 -0.7929 +37064TIP3 OH221254 10.258 5.250 20.095 0.4449 -0.0420 0.6186 +37064TIP3 H121255 10.163 5.234 20.092 0.4562 -0.0170 -0.5061 +37064TIP3 H221256 10.272 5.321 20.032 1.2743 -0.4007 0.3888 +37065TIP3 OH221257 5.799 6.016 20.392 -0.0738 0.0927 -0.0791 +37065TIP3 H121258 5.886 5.988 20.420 -0.4141 1.4563 2.6250 +37065TIP3 H221259 5.738 5.958 20.438 -0.6360 0.3240 -0.5121 +37066TIP3 OH221260 3.533 7.347 19.763 -0.4882 -0.2501 -0.5867 +37066TIP3 H121261 3.572 7.266 19.728 -0.8085 -0.4681 -0.4420 +37066TIP3 H221262 3.455 7.318 19.809 -0.1164 0.0467 0.2454 +37067TIP3 OH221263 10.911 3.117 19.695 0.2124 0.0932 -0.5667 +37067TIP3 H121264 10.857 3.149 19.622 -1.0526 0.4305 0.4849 +37067TIP3 H221265 10.894 3.179 19.766 1.5651 -0.1324 -0.0228 +37068TIP3 OH221266 4.286 8.591 21.535 0.0087 -0.1671 -0.5394 +37068TIP3 H121267 4.338 8.541 21.598 0.7597 -0.4569 -1.3529 +37068TIP3 H221268 4.301 8.546 21.451 -2.7653 -1.1737 -0.5801 +37069TIP3 OH221269 0.027 4.264 19.019 0.6172 0.3101 0.2031 +37069TIP3 H121270 0.121 4.277 19.008 0.7703 0.1442 1.1824 +37069TIP3 H221271 0.016 4.169 19.023 0.5092 0.3447 0.8281 +37070TIP3 OH221272 9.191 0.108 19.747 -0.1991 -0.5024 0.7302 +37070TIP3 H121273 9.276 0.137 19.780 -0.6656 0.2535 1.3203 +37070TIP3 H221274 9.179 0.158 19.666 -0.7646 0.6112 1.4687 +37071TIP3 OH221275 0.604 9.810 20.765 0.7511 -0.2863 -0.2609 +37071TIP3 H121276 0.546 9.864 20.711 1.0975 -1.1998 -1.6225 +37071TIP3 H221277 0.574 9.823 20.854 -1.3079 -0.4212 -0.8812 +37072TIP3 OH221278 3.352 2.534 20.929 -0.2407 -0.1743 -0.1041 +37072TIP3 H121279 3.362 2.449 20.972 0.6516 0.1708 0.4031 +37072TIP3 H221280 3.377 2.598 20.996 -1.5624 0.5351 -0.2642 +37073TIP3 OH221281 7.109 1.586 20.137 0.0438 0.6023 -0.0151 +37073TIP3 H121282 7.067 1.529 20.073 1.0063 0.2160 -0.3327 +37073TIP3 H221283 7.046 1.593 20.209 -0.2548 -0.5577 -0.1431 +37074TIP3 OH221284 7.560 2.878 2.714 0.1324 -0.2630 0.3908 +37074TIP3 H121285 7.479 2.880 2.663 0.6510 1.5726 -0.4399 +37074TIP3 H221286 7.615 2.946 2.675 2.1120 -1.4700 0.9082 +37075TIP3 OH221287 4.239 3.209 3.952 0.1088 0.2608 -0.0711 +37075TIP3 H121288 4.239 3.115 3.934 -0.0733 0.4478 -1.1065 +37075TIP3 H221289 4.289 3.247 3.880 2.8575 0.7046 1.9269 +37076TIP3 OH221290 1.280 0.351 20.729 0.2533 0.0840 0.5007 +37076TIP3 H121291 1.210 0.289 20.707 -1.3191 1.1575 2.1490 +37076TIP3 H221292 1.234 0.431 20.754 1.8384 0.0003 4.3552 +37077TIP3 OH221293 2.362 10.853 19.855 -0.1403 0.0704 0.3296 +37077TIP3 H121294 2.412 10.906 19.793 1.0588 0.0610 1.2511 +37077TIP3 H221295 2.272 10.853 19.821 0.3688 0.5790 -1.0390 +37078TIP3 OH221296 3.106 4.674 20.233 0.7614 -0.0366 0.1501 +37078TIP3 H121297 3.063 4.592 20.255 0.5669 0.1484 0.4639 +37078TIP3 H221298 3.039 4.726 20.189 1.0172 -0.2247 -0.4722 +37079TIP3 OH221299 11.313 7.947 22.432 0.5223 -0.4184 -0.1200 +37079TIP3 H121300 11.388 7.887 22.430 1.4403 0.7046 -0.7851 +37079TIP3 H221301 11.347 8.027 22.473 0.3728 0.9349 -2.4374 +37080TIP3 OH221302 10.325 3.432 20.276 -0.0863 -0.0243 0.0217 +37080TIP3 H121303 10.369 3.369 20.218 1.9844 -2.0072 3.4034 +37080TIP3 H221304 10.386 3.505 20.282 0.3480 -0.4369 0.7150 +37081TIP3 OH221305 2.477 11.482 20.271 -0.2138 0.5824 0.3472 +37081TIP3 H121306 2.484 11.493 20.176 -1.8711 1.3070 0.2860 +37081TIP3 H221307 2.520 11.398 20.288 -2.7130 -1.2296 -1.5078 +37082TIP3 OH221308 8.030 7.933 1.236 0.3929 -0.6682 -0.1879 +37082TIP3 H121309 8.009 7.840 1.239 0.8518 -0.7527 2.0508 +37082TIP3 H221310 8.115 7.938 1.193 0.8898 -1.4176 0.6829 +37083TIP3 OH221311 3.667 6.605 2.279 0.3144 -0.4907 -0.3320 +37083TIP3 H121312 3.672 6.530 2.339 0.3126 -0.1314 0.1236 +37083TIP3 H221313 3.574 6.622 2.269 0.3311 -0.0982 0.1409 +37084TIP3 OH221314 8.399 3.496 21.409 -0.4375 0.2516 -0.2712 +37084TIP3 H121315 8.469 3.542 21.454 0.3654 -2.4381 1.4766 +37084TIP3 H221316 8.334 3.478 21.478 -1.1383 -0.4377 -1.0836 +37085TIP3 OH221317 3.138 1.398 21.820 -0.0748 0.4579 0.7337 +37085TIP3 H121318 3.195 1.430 21.751 0.9846 -0.6682 1.0580 +37085TIP3 H221319 3.155 1.457 21.894 0.0242 0.6521 0.5587 +37086TIP3 OH221320 2.283 5.846 21.545 -0.4101 0.2137 -0.3310 +37086TIP3 H121321 2.196 5.806 21.547 -0.9027 1.2565 0.1752 +37086TIP3 H221322 2.292 5.877 21.455 -0.8032 0.5920 -0.2445 +37087TIP3 OH221323 8.664 2.718 19.637 0.3321 -0.0857 0.0731 +37087TIP3 H121324 8.582 2.682 19.671 0.5082 -0.7244 -0.1743 +37087TIP3 H221325 8.730 2.693 19.702 0.6206 -1.0631 -0.5706 +37088TIP3 OH221326 4.089 0.911 2.443 0.1706 -0.4218 0.3058 +37088TIP3 H121327 4.010 0.901 2.389 0.4282 2.0031 -0.6633 +37088TIP3 H221328 4.068 0.866 2.525 -2.9751 1.5561 0.7848 +37089TIP3 OH221329 10.853 6.221 21.249 0.2352 0.6648 0.0605 +37089TIP3 H121330 10.930 6.186 21.204 0.1543 0.1570 0.3042 +37089TIP3 H221331 10.803 6.143 21.273 0.3457 0.9076 1.1448 +37090TIP3 OH221332 6.095 10.526 20.934 -0.3273 0.0799 -0.0416 +37090TIP3 H121333 6.029 10.532 20.865 -0.9697 -0.7902 0.4846 +37090TIP3 H221334 6.110 10.617 20.961 -0.6605 0.3557 -0.7601 +37091TIP3 OH221335 2.268 9.309 0.398 0.5315 -0.3324 0.3271 +37091TIP3 H121336 2.227 9.354 0.323 0.1236 -0.0005 0.7451 +37091TIP3 H221337 2.308 9.379 0.449 -1.2999 -0.2402 1.7342 +37092TIP3 OH221338 8.797 11.382 21.571 -0.6365 0.1832 0.3275 +37092TIP3 H121339 8.858 11.308 21.567 1.0132 1.4938 0.2474 +37092TIP3 H221340 8.781 11.404 21.480 0.9425 1.5138 0.3323 +37093TIP3 OH221341 0.436 3.648 0.673 0.4195 0.3959 0.4824 +37093TIP3 H121342 0.424 3.742 0.663 -1.8036 0.4554 2.7184 +37093TIP3 H221343 0.360 3.609 0.629 0.8478 -0.3099 0.3465 +37094TIP3 OH221344 6.691 4.185 20.265 -0.2875 0.4089 -0.3991 +37094TIP3 H121345 6.603 4.152 20.248 0.9086 -1.8630 -2.9025 +37094TIP3 H221346 6.732 4.117 20.318 0.9291 -0.2528 -2.0908 +37095TIP3 OH221347 3.999 1.834 19.710 -0.2543 -0.4256 0.8506 +37095TIP3 H121348 4.003 1.744 19.744 0.7914 -0.1053 1.6417 +37095TIP3 H221349 4.090 1.864 19.712 -0.0769 -0.4228 -2.4512 +37096TIP3 OH221350 3.193 10.092 1.796 -0.0242 -0.2551 0.2919 +37096TIP3 H121351 3.127 10.037 1.752 -0.2057 -0.2843 0.5968 +37096TIP3 H221352 3.217 10.042 1.874 -0.3872 0.2125 0.7117 +37097TIP3 OH221353 3.394 0.887 18.379 0.0448 0.2267 0.2117 +37097TIP3 H121354 3.317 0.944 18.374 0.2515 0.4045 -1.6915 +37097TIP3 H221355 3.371 0.810 18.327 1.8762 1.2647 -2.3851 +37098TIP3 OH221356 3.387 6.351 2.558 0.0929 -0.2290 -0.7372 +37098TIP3 H121357 3.332 6.400 2.619 0.4100 0.4703 -1.0078 +37098TIP3 H221358 3.344 6.265 2.552 -1.2643 0.4516 -1.3264 +37099TIP3 OH221359 6.119 5.823 0.738 -0.0863 -0.1132 0.3472 +37099TIP3 H121360 6.050 5.778 0.787 -1.6461 0.0744 -1.5554 +37099TIP3 H221361 6.115 5.785 0.650 1.7386 0.4736 -0.0454 +37100TIP3 OH221362 7.847 4.392 0.571 -0.0790 0.2475 -0.2467 +37100TIP3 H121363 7.836 4.298 0.555 -1.1575 0.3113 0.0327 +37100TIP3 H221364 7.872 4.399 0.663 -2.6778 0.3350 0.5457 +37101TIP3 OH221365 4.789 6.763 21.185 0.6884 -0.4778 0.1683 +37101TIP3 H121366 4.742 6.681 21.204 -3.1791 1.8827 2.1575 +37101TIP3 H221367 4.840 6.780 21.264 0.1812 -0.2296 0.4510 +37102TIP3 OH221368 10.446 9.001 22.240 0.5540 -0.2957 0.2015 +37102TIP3 H121369 10.438 8.928 22.302 0.7283 1.0755 1.9115 +37102TIP3 H221370 10.430 8.961 22.154 0.7921 -2.3591 1.0551 +37103TIP3 OH221371 5.925 3.886 16.173 0.1439 -0.0076 0.3769 +37103TIP3 H121372 5.996 3.944 16.144 0.9918 -1.4872 -0.6271 +37103TIP3 H221373 5.948 3.801 16.136 -1.6270 -0.7493 0.9288 +37104TIP3 OH221374 0.693 5.615 0.125 -0.5773 -0.1096 0.1629 +37104TIP3 H121375 0.740 5.643 0.204 -1.6102 -0.0436 0.7738 +37104TIP3 H221376 0.762 5.601 0.060 0.3471 -0.6818 1.2258 +37105TIP3 OH221377 4.387 5.557 20.300 -0.3154 0.3044 0.3589 +37105TIP3 H121378 4.441 5.623 20.344 1.4877 1.4572 -3.2117 +37105TIP3 H221379 4.449 5.506 20.247 -2.3411 -0.4253 -1.4718 +37106TIP3 OH221380 5.679 6.869 0.300 -0.1703 -0.0654 0.6891 +37106TIP3 H121381 5.680 6.964 0.299 -2.0578 -0.0213 0.7171 +37106TIP3 H221382 5.757 6.845 0.352 0.1605 1.4430 0.9268 +37107TIP3 OH221383 6.413 0.438 19.636 -0.3278 -0.0312 -0.5542 +37107TIP3 H121384 6.443 0.381 19.708 0.5612 -1.0327 -1.6566 +37107TIP3 H221385 6.473 0.512 19.638 1.0668 -1.0729 -1.5151 +37108TIP3 OH221386 10.517 3.595 22.077 -0.4003 0.0764 0.8632 +37108TIP3 H121387 10.542 3.570 21.988 -4.2132 -2.6302 0.3129 +37108TIP3 H221388 10.567 3.537 22.134 -0.3751 -0.4716 0.2908 +37109TIP3 OH221389 1.622 5.489 1.775 0.0290 -0.0963 -0.3832 +37109TIP3 H121390 1.553 5.457 1.833 0.1292 -1.1075 -0.8000 +37109TIP3 H221391 1.666 5.557 1.826 0.4663 -1.3277 0.9521 +37110TIP3 OH221392 7.974 9.977 19.724 0.2714 -0.4406 -0.2786 +37110TIP3 H121393 8.045 9.913 19.725 -0.4544 -1.2753 -0.6473 +37110TIP3 H221394 8.017 10.061 19.738 1.3885 -0.8796 -0.9241 +37111TIP3 OH221395 1.839 8.201 20.085 0.3682 0.2854 -0.7907 +37111TIP3 H121396 1.929 8.234 20.088 1.1715 -1.8155 -0.2372 +37111TIP3 H221397 1.837 8.130 20.148 -2.0852 1.1123 0.1972 +37112TIP3 OH221398 8.734 0.079 1.718 0.0367 0.6444 0.4649 +37112TIP3 H121399 8.805 0.093 1.655 2.3721 -0.4566 2.6798 +37112TIP3 H221400 8.747 0.146 1.784 0.0544 -0.5424 1.7118 +37113TIP3 OH221401 5.574 2.786 19.519 0.0173 -0.4842 -0.5651 +37113TIP3 H121402 5.512 2.859 19.528 1.6557 0.9722 -0.7245 +37113TIP3 H221403 5.650 2.811 19.572 1.0553 -1.5975 -1.4650 +37114TIP3 OH221404 2.164 9.384 2.156 -0.1541 0.2244 -0.4024 +37114TIP3 H121405 2.246 9.407 2.111 -1.0250 -0.5167 -2.4930 +37114TIP3 H221406 2.095 9.412 2.095 -1.6770 3.3436 2.4134 +37115TIP3 OH221407 5.424 5.479 0.316 -0.6147 -0.4093 0.0669 +37115TIP3 H121408 5.499 5.535 0.296 -1.4310 0.4716 -0.6309 +37115TIP3 H221409 5.357 5.505 0.253 -1.2688 -1.6949 0.1915 +37116TIP3 OH221410 3.374 8.344 2.123 -0.1218 0.4778 0.1345 +37116TIP3 H121411 3.399 8.340 2.215 -0.8281 -1.8033 0.2914 +37116TIP3 H221412 3.310 8.415 2.118 -1.1215 -0.2671 1.6936 +37117TIP3 OH221413 6.708 5.948 21.782 0.1533 0.1297 -0.3620 +37117TIP3 H121414 6.702 6.035 21.743 0.2215 0.3931 0.1981 +37117TIP3 H221415 6.618 5.915 21.782 0.0646 0.3704 -0.2040 +37118TIP3 OH221416 0.347 1.113 19.922 0.2336 -0.0403 0.3873 +37118TIP3 H121417 0.293 1.078 19.992 0.5997 -2.2266 -0.3460 +37118TIP3 H221418 0.436 1.083 19.943 0.3427 -0.7638 -0.9951 +37119TIP3 OH221419 3.739 7.621 0.570 -0.1844 -0.1928 0.9722 +37119TIP3 H121420 3.647 7.626 0.545 -0.9090 -0.3427 3.3242 +37119TIP3 H221421 3.765 7.531 0.550 0.4790 0.6504 -2.6290 +37120TIP3 OH221422 6.970 3.651 2.885 -0.0246 0.1873 -0.1791 +37120TIP3 H121423 7.058 3.649 2.923 -0.2723 -0.8693 0.3859 +37120TIP3 H221424 6.951 3.560 2.863 -1.3251 0.2540 0.5429 +37121TIP3 OH221425 5.826 11.340 21.105 -0.1029 -0.0469 0.8155 +37121TIP3 H121426 5.734 11.365 21.093 0.2101 0.4612 -0.6896 +37121TIP3 H221427 5.823 11.245 21.118 -0.6877 -0.4685 -1.8225 +37122TIP3 OH221428 10.264 5.587 1.880 0.0855 0.8004 -0.6790 +37122TIP3 H121429 10.272 5.570 1.786 0.1496 0.0739 -0.5433 +37122TIP3 H221430 10.175 5.560 1.902 1.2763 -2.8784 0.2395 +37123TIP3 OH221431 6.958 0.623 21.053 -0.2207 0.3256 -0.3177 +37123TIP3 H121432 6.966 0.551 21.117 -1.9877 0.5095 0.1582 +37123TIP3 H221433 6.963 0.702 21.106 0.6934 0.5477 -0.7225 +37124TIP3 OH221434 3.358 6.094 2.860 0.2840 -0.1967 0.0142 +37124TIP3 H121435 3.271 6.064 2.833 0.3012 -0.5451 0.3361 +37124TIP3 H221436 3.404 6.110 2.777 0.4181 -1.4885 -0.1791 +37125TIP3 OH221437 4.648 9.739 20.634 0.5197 0.4689 0.0183 +37125TIP3 H121438 4.728 9.690 20.654 -0.0360 0.2938 2.0945 +37125TIP3 H221439 4.578 9.674 20.641 0.0252 1.0043 0.1344 +37126TIP3 OH221440 11.258 8.567 2.308 0.5348 0.0245 0.4338 +37126TIP3 H121441 11.183 8.613 2.271 0.1607 -0.8334 0.0961 +37126TIP3 H221442 11.283 8.504 2.241 0.5676 -0.7658 1.1747 +37127TIP3 OH221443 0.726 8.674 20.731 -0.2117 -0.0036 -0.2016 +37127TIP3 H121444 0.756 8.684 20.641 0.2444 -2.1749 -0.3406 +37127TIP3 H221445 0.659 8.606 20.727 -0.1934 -0.1245 1.0987 +37128TIP3 OH221446 11.300 3.405 2.022 -0.0177 0.1153 0.4197 +37128TIP3 H121447 11.347 3.321 2.017 -0.0264 0.1609 -0.5475 +37128TIP3 H221448 11.241 3.394 2.097 -0.2161 -0.8533 0.1461 +37129TIP3 OH221449 2.417 7.630 20.858 0.3400 -0.3798 0.0066 +37129TIP3 H121450 2.322 7.629 20.847 0.4636 0.4251 -1.3452 +37129TIP3 H221451 2.443 7.538 20.851 -0.6244 -1.1569 3.9508 +37130TIP3 OH221452 10.231 0.179 1.312 -0.6155 -0.0198 0.3767 +37130TIP3 H121453 10.251 0.254 1.368 -1.2242 -1.2966 2.4318 +37130TIP3 H221454 10.305 0.120 1.323 -1.0661 -0.5958 0.4100 +37131TIP3 OH221455 1.591 8.194 2.752 -0.7421 -0.0606 -0.0595 +37131TIP3 H121456 1.625 8.173 2.838 0.4415 1.5117 -0.0962 +37131TIP3 H221457 1.597 8.112 2.703 1.8615 -0.1936 0.3223 +37132TIP3 OH221458 9.254 1.981 21.676 0.0289 -0.1005 -0.4648 +37132TIP3 H121459 9.246 1.920 21.603 1.1504 -1.1151 0.2145 +37132TIP3 H221460 9.267 1.925 21.753 -0.4993 0.9508 0.4332 +37133TIP3 OH221461 3.302 0.206 2.939 0.6538 -0.4972 -0.0104 +37133TIP3 H121462 3.390 0.176 2.919 0.9716 0.2834 0.1672 +37133TIP3 H221463 3.295 0.200 3.034 1.5906 2.1766 0.3109 +37134TIP3 OH221464 9.705 7.266 22.200 0.6192 -0.2712 -0.2717 +37134TIP3 H121465 9.776 7.203 22.216 1.3173 0.0277 -2.0265 +37134TIP3 H221466 9.629 7.212 22.180 -0.5124 -0.7279 4.1801 +37135TIP3 OH221467 6.731 7.114 2.835 0.5857 0.1992 -0.2142 +37135TIP3 H121468 6.771 7.111 2.922 1.6477 0.4565 -0.6763 +37135TIP3 H221469 6.793 7.068 2.778 -0.5555 -0.8109 -0.6742 +37136TIP3 OH221470 5.036 2.481 21.268 -0.2938 -0.2620 0.6591 +37136TIP3 H121471 5.063 2.435 21.188 1.3486 2.0621 -0.2232 +37136TIP3 H221472 4.940 2.482 21.264 -0.2628 -0.9625 -0.8207 +37137TIP3 OH221473 0.594 9.531 19.861 -0.1181 0.0290 -0.0304 +37137TIP3 H121474 0.517 9.580 19.888 0.2862 1.4941 -1.3601 +37137TIP3 H221475 0.658 9.547 19.931 -0.5361 0.0024 0.3666 +37138TIP3 OH221476 3.216 9.900 21.427 -0.1650 0.2342 0.3324 +37138TIP3 H121477 3.141 9.855 21.467 0.9027 -2.0973 -0.0849 +37138TIP3 H221478 3.276 9.914 21.500 -0.2503 0.4186 0.3663 +37139TIP3 OH221479 6.376 4.435 1.945 0.0686 -0.2985 -0.0305 +37139TIP3 H121480 6.404 4.526 1.951 0.2902 -0.4604 2.1670 +37139TIP3 H221481 6.280 4.440 1.936 -0.1856 0.2021 2.2199 +37140TIP3 OH221482 3.082 2.346 19.337 -0.4246 0.6154 0.5013 +37140TIP3 H121483 3.111 2.307 19.255 -0.0805 2.1540 -0.1498 +37140TIP3 H221484 3.018 2.285 19.372 1.0873 -1.2115 0.2580 +37141TIP3 OH221485 3.782 9.687 18.530 -0.4158 0.1538 -0.0228 +37141TIP3 H121486 3.711 9.673 18.593 -0.1195 -1.6798 -0.0327 +37141TIP3 H221487 3.830 9.604 18.531 0.7114 0.7739 -1.2777 +37142TIP3 OH221488 3.362 5.508 1.791 -0.2120 0.5185 -0.1571 +37142TIP3 H121489 3.399 5.427 1.825 -0.6428 0.4421 0.1404 +37142TIP3 H221490 3.269 5.489 1.779 -0.1877 0.7484 -0.7733 +37143TIP3 OH221491 3.593 11.163 19.706 0.2035 -0.9613 -0.0463 +37143TIP3 H121492 3.591 11.257 19.691 -2.0363 -1.2200 -1.7767 +37143TIP3 H221493 3.569 11.124 19.622 -2.9207 -2.9241 1.5687 +37144TIP3 OH221494 0.789 10.584 1.992 -0.0359 -0.2440 -0.0840 +37144TIP3 H121495 0.702 10.560 1.959 0.0360 -2.9939 1.4537 +37144TIP3 H221496 0.843 10.506 1.977 1.8633 0.9611 0.1417 +37145TIP3 OH221497 6.726 2.246 0.586 -0.0260 -0.0103 -0.0558 +37145TIP3 H121498 6.818 2.225 0.569 -0.0795 -0.0178 -0.3333 +37145TIP3 H221499 6.729 2.305 0.662 0.2507 0.4762 -0.4383 +37146TIP3 OH221500 1.223 6.465 1.887 0.6015 0.2801 -0.0422 +37146TIP3 H121501 1.210 6.501 1.799 -1.0152 -1.6485 -0.6583 +37146TIP3 H221502 1.295 6.402 1.877 0.4655 0.1132 0.0372 +37147TIP3 OH221503 0.484 0.941 1.354 0.1830 -0.4539 -0.2529 +37147TIP3 H121504 0.469 0.847 1.343 -0.0150 -0.4565 0.0174 +37147TIP3 H221505 0.445 0.962 1.439 -0.0843 -0.0628 -0.4634 +37148TIP3 OH221506 0.557 4.845 2.120 -0.1044 -0.1726 0.1104 +37148TIP3 H121507 0.653 4.847 2.116 0.0549 -0.3398 2.4922 +37148TIP3 H221508 0.536 4.757 2.153 -0.8755 0.7343 2.2032 +37149TIP3 OH221509 9.824 9.189 1.313 0.2234 0.0533 -0.1244 +37149TIP3 H121510 9.774 9.123 1.360 0.5241 -0.9574 -1.1810 +37149TIP3 H221511 9.770 9.268 1.317 -1.6209 -1.0632 -1.4674 +37150TIP3 OH221512 4.731 4.048 20.307 0.0477 0.0556 0.1982 +37150TIP3 H121513 4.660 4.104 20.338 -0.8935 -0.9014 -0.1737 +37150TIP3 H221514 4.785 4.106 20.253 -1.0715 0.5541 -0.4228 +37151TIP3 OH221515 6.759 10.547 18.478 0.5271 0.1513 0.2271 +37151TIP3 H121516 6.671 10.537 18.442 1.2257 0.8767 -1.8375 +37151TIP3 H221517 6.763 10.486 18.551 -1.0535 -1.3377 -0.8636 +37152TIP3 OH221518 4.707 4.161 1.229 -0.0988 -0.1536 -0.3274 +37152TIP3 H121519 4.739 4.157 1.319 -0.0149 0.1075 -0.3454 +37152TIP3 H221520 4.784 4.144 1.175 0.0749 0.7508 -0.3782 +37153TIP3 OH221521 0.473 6.411 19.221 -0.2980 -0.0341 0.3625 +37153TIP3 H121522 0.493 6.429 19.129 1.1293 -2.0555 0.1915 +37153TIP3 H221523 0.531 6.338 19.244 -1.9365 -0.8291 2.3322 +37154TIP3 OH221524 9.788 6.369 20.274 0.3250 0.3846 0.2633 +37154TIP3 H121525 9.754 6.456 20.296 -0.4728 0.3156 -0.6277 +37154TIP3 H221526 9.832 6.340 20.354 0.9010 1.7410 0.4660 +37155TIP3 OH221527 3.004 1.155 22.304 0.3211 -0.3562 -0.9554 +37155TIP3 H121528 2.937 1.128 22.366 -0.3768 1.2458 -0.9805 +37155TIP3 H221529 3.084 1.114 22.337 -0.5956 -2.1413 -0.8214 +37156TIP3 OH221530 11.434 2.473 20.917 0.1228 -0.3572 -0.4786 +37156TIP3 H121531 11.431 2.378 20.904 1.4216 -0.3543 -0.9607 +37156TIP3 H221532 11.485 2.485 20.998 -0.2069 -0.0743 -0.3093 +37157TIP3 OH221533 3.996 8.175 0.604 -0.3360 0.2972 -0.1340 +37157TIP3 H121534 4.034 8.158 0.690 -0.4920 -2.0264 -0.4448 +37157TIP3 H221535 3.906 8.143 0.611 -0.3472 0.0566 -1.1517 +37158TIP3 OH221536 6.691 10.752 21.671 0.1637 -0.1140 -0.0722 +37158TIP3 H121537 6.722 10.841 21.656 1.3438 -0.5471 -0.2916 +37158TIP3 H221538 6.768 10.697 21.659 0.0125 -0.9755 2.3296 +37159TIP3 OH221539 2.107 3.387 19.847 0.1001 -0.6312 0.5625 +37159TIP3 H121540 2.132 3.356 19.934 -0.6563 -1.0880 0.6259 +37159TIP3 H221541 2.018 3.355 19.835 0.1495 -0.4616 -0.3329 +37160TIP3 OH221542 8.681 2.766 0.507 -0.2095 -0.3910 0.0332 +37160TIP3 H121543 8.672 2.853 0.545 2.6339 -0.1257 0.2791 +37160TIP3 H221544 8.722 2.713 0.576 1.6849 -0.8550 -1.3774 +37161TIP3 OH221545 8.310 10.832 2.855 -0.5830 -0.6232 0.3614 +37161TIP3 H121546 8.327 10.816 2.948 0.4979 -0.6577 0.1685 +37161TIP3 H221547 8.332 10.924 2.842 -2.4084 -0.1262 0.4887 +37162TIP3 OH221548 1.625 6.806 19.189 0.4242 0.8516 0.5914 +37162TIP3 H121549 1.652 6.804 19.097 0.9572 -0.2986 0.7456 +37162TIP3 H221550 1.549 6.863 19.191 0.6713 1.2407 -0.4926 +37163TIP3 OH221551 3.054 9.988 20.598 -0.3365 0.0599 0.0895 +37163TIP3 H121552 3.114 10.062 20.611 0.0904 -0.3798 0.7319 +37163TIP3 H221553 3.110 9.910 20.611 -0.8867 -0.3620 -0.0534 +37164TIP3 OH221554 2.405 0.799 19.931 -0.6635 -0.5319 -0.7840 +37164TIP3 H121555 2.384 0.834 20.017 -2.0918 -0.6861 -1.0422 +37164TIP3 H221556 2.483 0.745 19.945 -1.0011 -0.7320 0.4436 +37165TIP3 OH221557 3.170 7.897 18.748 0.6583 0.6187 -0.7361 +37165TIP3 H121558 3.111 7.892 18.823 2.6760 1.5008 1.0349 +37165TIP3 H221559 3.161 7.987 18.717 1.6121 1.0099 0.0648 +37166TIP3 OH221560 0.980 3.076 3.377 -0.0690 -0.3906 0.4320 +37166TIP3 H121561 1.035 2.999 3.388 1.9965 0.9105 -0.1299 +37166TIP3 H221562 1.029 3.147 3.420 0.1594 1.4015 -2.4941 +37167TIP3 OH221563 11.270 0.531 19.550 0.5226 0.0831 0.3624 +37167TIP3 H121564 11.311 0.517 19.465 -0.2371 -2.1223 0.2975 +37167TIP3 H221565 11.314 0.608 19.585 2.5116 -0.3408 -1.0201 +37168TIP3 OH221566 8.294 8.005 19.785 -0.0470 -0.3275 0.3109 +37168TIP3 H121567 8.230 7.948 19.827 -0.1039 -2.0522 -1.9043 +37168TIP3 H221568 8.348 8.038 19.857 -1.6278 -1.1312 1.9343 +37169TIP3 OH221569 3.854 9.800 19.351 0.1048 -0.1054 -0.6044 +37169TIP3 H121570 3.919 9.838 19.409 -0.7207 1.1908 -0.4889 +37169TIP3 H221571 3.884 9.710 19.336 0.0718 -0.6771 2.2394 +37170TIP3 OH221572 5.335 11.220 1.732 0.4611 0.0477 -0.1039 +37170TIP3 H121573 5.399 11.271 1.683 -0.0474 -2.1504 -3.4612 +37170TIP3 H221574 5.250 11.258 1.708 0.2741 0.2625 0.8455 +37171TIP3 OH221575 10.448 10.327 21.207 0.2315 -0.4659 0.1171 +37171TIP3 H121576 10.416 10.252 21.257 -1.2877 -0.7709 -1.2124 +37171TIP3 H221577 10.473 10.291 21.122 0.4371 0.3866 -0.1948 +37172TIP3 OH221578 4.931 3.768 2.233 -0.0167 0.1039 -0.5782 +37172TIP3 H121579 4.844 3.748 2.267 0.2047 -0.9992 -0.6381 +37172TIP3 H221580 4.988 3.764 2.310 0.2898 -1.1890 -0.8519 +37173TIP3 OH221581 3.838 3.376 20.646 0.5630 -0.0966 0.0756 +37173TIP3 H121582 3.822 3.309 20.713 -0.1273 0.0322 0.0479 +37173TIP3 H221583 3.762 3.434 20.651 -0.6535 -1.3338 -2.3345 +37174TIP3 OH221584 7.605 6.044 3.499 0.1306 -0.0699 0.3288 +37174TIP3 H121585 7.526 6.078 3.540 -0.7898 -3.2584 1.5443 +37174TIP3 H221586 7.672 6.048 3.568 -0.2357 -1.4028 0.8015 +37175TIP3 OH221587 8.547 1.589 20.069 0.0327 -0.6178 0.5876 +37175TIP3 H121588 8.571 1.604 20.161 -0.0646 1.7834 0.2754 +37175TIP3 H221589 8.626 1.552 20.030 0.9847 0.7860 1.0969 +37176TIP3 OH221590 1.375 4.511 0.350 0.1895 -0.1902 0.2216 +37176TIP3 H121591 1.325 4.430 0.357 1.1586 -0.8406 -0.1389 +37176TIP3 H221592 1.407 4.512 0.260 0.4587 0.4292 0.3147 +37177TIP3 OH221593 9.574 5.121 21.268 0.5928 0.6207 0.2780 +37177TIP3 H121594 9.549 5.080 21.351 -3.2974 1.6204 -0.1958 +37177TIP3 H221595 9.522 5.201 21.265 0.1857 0.3628 -3.3440 +37178TIP3 OH221596 2.933 1.795 22.376 -0.5719 -0.0877 0.0204 +37178TIP3 H121597 2.925 1.701 22.361 0.4983 -0.4094 1.2172 +37178TIP3 H221598 2.989 1.801 22.453 -0.3899 1.5504 -0.2191 +37179TIP3 OH221599 0.078 8.992 1.400 0.2400 0.2566 0.2359 +37179TIP3 H121600 0.170 9.018 1.399 0.4618 -0.4374 1.5905 +37179TIP3 H221601 0.079 8.897 1.399 -0.4857 0.2425 -0.2708 +37180TIP3 OH221602 3.841 7.786 19.696 0.6438 -0.6460 0.3049 +37180TIP3 H121603 3.764 7.763 19.749 0.9978 -2.3596 0.1290 +37180TIP3 H221604 3.895 7.707 19.696 1.2587 -0.2821 -1.5986 +37181TIP3 OH221605 3.262 3.095 1.338 0.5519 0.6236 1.0075 +37181TIP3 H121606 3.252 3.190 1.346 -1.6869 0.4649 0.9642 +37181TIP3 H221607 3.305 3.081 1.254 1.0275 1.5975 1.0866 +37182TIP3 OH221608 4.481 3.931 20.714 -0.0304 -0.0441 0.3552 +37182TIP3 H121609 4.398 3.902 20.753 -1.5274 2.3452 -0.8651 +37182TIP3 H221610 4.467 3.924 20.620 0.6088 1.7476 0.0969 +37183TIP3 OH221611 2.874 4.953 2.909 0.0050 0.4038 0.1299 +37183TIP3 H121612 2.919 4.885 2.858 1.1143 0.8466 0.4767 +37183TIP3 H221613 2.813 4.994 2.847 -0.4917 -0.7263 -0.1457 +37184TIP3 OH221614 5.038 2.213 19.352 -0.5112 0.3307 0.0964 +37184TIP3 H121615 5.022 2.201 19.445 0.0698 0.1233 0.1708 +37184TIP3 H221616 4.963 2.170 19.309 0.1904 -1.3184 0.4258 +37185TIP3 OH221617 2.335 1.138 2.333 0.2059 0.0967 0.3343 +37185TIP3 H121618 2.247 1.164 2.359 -0.8507 -2.2046 -0.6416 +37185TIP3 H221619 2.392 1.203 2.374 -1.9451 1.9608 0.5803 +37186TIP3 OH221620 9.176 6.317 0.300 0.5067 0.1836 -0.2002 +37186TIP3 H121621 9.212 6.239 0.343 0.4146 -1.0113 -2.1581 +37186TIP3 H221622 9.247 6.348 0.244 -0.3718 -0.2242 -1.5823 +37187TIP3 OH221623 7.881 9.066 20.930 0.1330 -0.4309 0.1318 +37187TIP3 H121624 7.796 9.022 20.928 -0.2470 0.1952 1.5572 +37187TIP3 H221625 7.928 9.030 20.854 -2.2888 1.0496 -2.2753 +37188TIP3 OH221626 8.117 0.447 21.362 -0.5306 -0.0723 -0.3148 +37188TIP3 H121627 8.066 0.378 21.404 -0.5202 0.4976 0.6870 +37188TIP3 H221628 8.064 0.527 21.375 -0.1202 0.2582 -0.6471 +37189TIP3 OH221629 4.565 4.811 0.188 0.1562 0.4061 0.1297 +37189TIP3 H121630 4.592 4.884 0.132 0.9227 0.0991 0.0915 +37189TIP3 H221631 4.613 4.735 0.154 -1.2256 -0.2979 -0.3375 +37190TIP3 OH221632 5.363 7.304 3.378 -0.1428 0.2120 -0.1838 +37190TIP3 H121633 5.399 7.383 3.418 0.3274 0.7993 -1.7125 +37190TIP3 H221634 5.430 7.237 3.391 -0.3830 0.1472 0.7876 +37191TIP3 OH221635 10.840 10.530 19.590 0.1791 0.2232 -0.3237 +37191TIP3 H121636 10.862 10.437 19.602 -1.1564 0.0428 1.1610 +37191TIP3 H221637 10.755 10.529 19.545 -0.3787 0.6562 0.6701 +37192TIP3 OH221638 4.091 6.468 1.305 0.3519 -0.6733 -0.6965 +37192TIP3 H121639 4.175 6.425 1.289 0.0921 -2.1854 1.5532 +37192TIP3 H221640 4.112 6.539 1.366 -0.0563 -1.4340 0.3513 +37193TIP3 OH221641 10.547 0.881 21.677 -0.8100 -0.2071 0.6855 +37193TIP3 H121642 10.555 0.787 21.658 -1.3336 -0.4712 1.7109 +37193TIP3 H221643 10.625 0.901 21.729 -1.8571 -0.6499 2.5389 +37194TIP3 OH221644 5.923 4.250 16.520 0.6168 0.3728 -0.3300 +37194TIP3 H121645 6.012 4.216 16.512 0.8346 0.5966 0.9184 +37194TIP3 H221646 5.881 4.229 16.436 1.9675 0.6526 -1.1005 +37195TIP3 OH221647 5.367 5.139 22.356 -0.1081 0.1259 -0.2179 +37195TIP3 H121648 5.355 5.044 22.358 0.4312 0.0457 1.8003 +37195TIP3 H221649 5.455 5.152 22.390 -0.3728 1.3782 0.0214 +37196TIP3 OH221650 1.223 10.156 19.505 0.9743 0.1630 0.5699 +37196TIP3 H121651 1.197 10.073 19.465 0.6169 -0.8628 2.7522 +37196TIP3 H221652 1.145 10.212 19.496 -0.0919 -0.9848 2.1604 +37197TIP3 OH221653 4.855 9.268 0.322 -0.2130 0.2080 0.2147 +37197TIP3 H121654 4.850 9.353 0.279 1.5835 0.7327 0.9477 +37197TIP3 H221655 4.834 9.204 0.254 -1.8543 1.2347 -0.2751 +37198TIP3 OH221656 5.638 2.602 22.179 -0.0548 -0.1668 0.0831 +37198TIP3 H121657 5.733 2.595 22.178 -0.1000 -0.7735 -0.4178 +37198TIP3 H221658 5.607 2.524 22.134 -0.8127 -0.3096 0.8216 +37199TIP3 OH221659 6.261 0.385 2.443 0.3971 0.1202 -0.6509 +37199TIP3 H121660 6.351 0.355 2.454 -0.2685 -1.4818 0.9408 +37199TIP3 H221661 6.253 0.459 2.502 0.2643 -0.7588 0.4754 +37200TIP3 OH221662 6.019 10.791 20.638 0.2880 0.1994 0.3601 +37200TIP3 H121663 5.936 10.762 20.676 -0.2369 0.1686 -0.7688 +37200TIP3 H221664 6.005 10.787 20.544 2.2874 -1.9135 0.0779 +37201TIP3 OH221665 1.658 5.641 0.035 -0.2855 0.3361 0.2620 +37201TIP3 H121666 1.642 5.733 0.056 2.6824 1.4595 -1.6157 +37201TIP3 H221667 1.649 5.637 -0.061 1.1033 -0.9100 0.1447 +37202TIP3 OH221668 2.749 1.999 20.095 -0.0432 -0.3153 -0.4228 +37202TIP3 H121669 2.751 1.948 20.176 0.4638 -0.4027 -0.4926 +37202TIP3 H221670 2.665 1.977 20.055 -1.0920 1.0131 0.9126 +37203TIP3 OH221671 4.055 3.659 19.308 0.2768 0.0340 -0.0255 +37203TIP3 H121672 4.130 3.691 19.258 2.0888 -2.1143 1.1330 +37203TIP3 H221673 4.081 3.572 19.338 -1.9265 -0.0273 2.0659 +37204TIP3 OH221674 7.123 5.934 20.970 -0.1316 -0.2879 -0.0508 +37204TIP3 H121675 7.104 5.961 21.060 -0.2797 -1.2714 0.2164 +37204TIP3 H221676 7.218 5.939 20.963 -0.1454 0.2011 0.0186 +37205TIP3 OH221677 4.537 11.003 20.631 -0.4263 0.4056 -1.0697 +37205TIP3 H121678 4.552 11.091 20.666 -1.4948 0.5806 -1.0350 +37205TIP3 H221679 4.501 10.954 20.705 0.3070 -0.1099 -1.0473 +37206TIP3 OH221680 0.211 2.102 3.501 -0.2087 0.2890 -0.1498 +37206TIP3 H121681 0.261 2.169 3.547 -0.1523 -0.4576 0.9101 +37206TIP3 H221682 0.189 2.038 3.569 -0.0752 -0.8726 -1.1798 +37207TIP3 OH221683 1.721 4.476 2.698 -0.4005 -0.5727 0.8611 +37207TIP3 H121684 1.781 4.531 2.749 0.2999 -0.5290 0.0151 +37207TIP3 H221685 1.778 4.410 2.657 -0.9372 -0.5899 0.1149 +37208TIP3 OH221686 8.467 6.562 2.350 -0.4916 -0.2451 -0.0733 +37208TIP3 H121687 8.523 6.626 2.393 -0.8908 1.4710 -1.9194 +37208TIP3 H221688 8.522 6.485 2.338 0.2236 -0.0207 1.6084 +37209TIP3 OH221689 1.992 0.099 18.800 0.0325 0.5609 0.4290 +37209TIP3 H121690 1.967 0.136 18.885 1.0743 1.0463 0.5317 +37209TIP3 H221691 1.922 0.037 18.780 -0.1695 0.3435 1.7081 +37210TIP3 OH221692 7.176 4.305 2.623 -0.1151 -0.5500 -0.0192 +37210TIP3 H121693 7.255 4.284 2.673 0.9050 1.0360 -0.9156 +37210TIP3 H221694 7.110 4.245 2.659 0.8569 -0.3201 2.3933 +37211TIP3 OH221695 6.696 1.716 21.771 -0.0701 0.4414 -0.4956 +37211TIP3 H121696 6.785 1.682 21.776 0.1495 0.8191 -1.5717 +37211TIP3 H221697 6.703 1.807 21.798 0.0631 0.7567 -1.5404 +37212TIP3 OH221698 0.706 1.010 19.219 0.3299 0.4246 -0.0874 +37212TIP3 H121699 0.780 1.052 19.263 1.0292 -0.4853 -0.3596 +37212TIP3 H221700 0.693 0.928 19.268 -0.1815 0.3476 -0.3509 +37213TIP3 OH221701 4.450 4.151 1.747 0.3048 -0.1594 -0.2015 +37213TIP3 H121702 4.408 4.230 1.782 2.9829 1.0321 0.5164 +37213TIP3 H221703 4.449 4.164 1.652 -1.3701 -0.4319 -0.2504 +37214TIP3 OH221704 1.474 9.762 19.463 -0.1368 0.1969 0.0611 +37214TIP3 H121705 1.459 9.847 19.505 0.3386 -0.5542 1.8641 +37214TIP3 H221706 1.566 9.741 19.482 -0.2409 -0.7129 -0.3590 +37215TIP3 OH221707 4.122 2.213 3.535 -0.0774 0.4283 0.6214 +37215TIP3 H121708 4.051 2.227 3.597 0.0431 1.2036 0.5973 +37215TIP3 H221709 4.164 2.132 3.564 -0.5608 0.3201 1.0281 +37216TIP3 OH221710 5.528 7.083 22.471 -0.3837 0.1293 0.2916 +37216TIP3 H121711 5.548 7.022 22.400 -1.6477 0.1712 -0.1295 +37216TIP3 H221712 5.611 7.097 22.516 0.6291 0.7639 -1.6956 +37217TIP3 OH221713 4.838 9.390 0.737 0.2663 0.1027 0.1011 +37217TIP3 H121714 4.799 9.428 0.658 -0.9802 -0.0616 0.6087 +37217TIP3 H221715 4.915 9.444 0.755 0.9406 -0.2477 -1.5717 +37218TIP3 OH221716 6.162 2.241 21.210 0.4051 0.5186 0.0789 +37218TIP3 H121717 6.151 2.171 21.274 -0.4844 0.6178 0.0512 +37218TIP3 H221718 6.186 2.317 21.263 0.9807 0.2867 0.1534 +37219TIP3 OH221719 4.807 5.805 20.240 -0.2374 0.1644 0.2150 +37219TIP3 H121720 4.717 5.795 20.207 -0.2139 1.9610 -0.4788 +37219TIP3 H221721 4.861 5.809 20.162 0.3927 -0.2285 0.6224 +37220TIP3 OH221722 4.625 4.593 22.429 0.5939 -0.8194 -0.2820 +37220TIP3 H121723 4.719 4.576 22.438 0.4901 -1.2052 0.0482 +37220TIP3 H221724 4.585 4.547 22.502 0.1936 -0.1976 -0.1022 +37221TIP3 OH221725 3.095 3.400 19.460 -0.2493 -0.1021 0.3186 +37221TIP3 H121726 3.188 3.392 19.478 0.5646 2.2303 -2.1105 +37221TIP3 H221727 3.057 3.318 19.490 2.6651 -1.3560 0.8730 +37222TIP3 OH221728 6.566 11.174 19.807 0.1921 -0.1176 0.1118 +37222TIP3 H121729 6.631 11.153 19.875 0.0858 1.8798 0.8921 +37222TIP3 H221730 6.619 11.206 19.734 0.3837 -3.1243 -1.2222 +37223TIP3 OH221731 1.582 2.778 19.695 0.7055 -0.0865 0.6637 +37223TIP3 H121732 1.631 2.849 19.652 0.4287 0.5154 1.3119 +37223TIP3 H221733 1.635 2.755 19.771 0.5952 -0.2923 0.6779 +37224TIP3 OH221734 5.418 3.277 3.302 0.3615 -0.3151 0.1887 +37224TIP3 H121735 5.423 3.183 3.284 0.0457 -0.5443 1.2577 +37224TIP3 H221736 5.379 3.283 3.389 1.8962 0.7600 0.8305 +37225TIP3 OH221737 4.149 3.034 21.604 0.0208 -0.0002 -0.5246 +37225TIP3 H121738 4.068 2.995 21.636 -0.4989 -1.2198 -3.0808 +37225TIP3 H221739 4.217 2.973 21.631 -0.3788 -0.9202 -1.5608 +37226TIP3 OH221740 1.737 7.552 20.399 -0.4317 -0.1014 -0.6790 +37226TIP3 H121741 1.680 7.511 20.464 -0.6357 2.2431 0.7223 +37226TIP3 H221742 1.696 7.532 20.315 -1.4839 -1.1891 0.0573 +37227TIP3 OH221743 6.437 10.483 2.229 -0.1388 0.1823 0.2576 +37227TIP3 H121744 6.519 10.516 2.267 -1.2301 2.4241 0.8870 +37227TIP3 H221745 6.423 10.539 2.152 -1.0029 -0.2680 0.0803 +37228TIP3 OH221746 8.450 7.597 3.526 -0.3671 0.4373 -0.2691 +37228TIP3 H121747 8.379 7.579 3.588 0.3757 -0.5457 0.3247 +37228TIP3 H221748 8.494 7.673 3.562 -0.0056 -0.0633 0.3682 +37229TIP3 OH221749 0.110 2.976 19.269 0.0723 -0.6692 -0.3453 +37229TIP3 H121750 0.018 2.965 19.249 -0.3769 -1.5464 1.9100 +37229TIP3 H221751 0.114 3.057 19.319 0.7587 0.0565 -1.5106 +37230TIP3 OH221752 2.004 5.427 20.939 0.1321 -0.0099 -0.3631 +37230TIP3 H121753 1.957 5.406 21.020 -1.0025 -1.0039 -1.2519 +37230TIP3 H221754 2.045 5.511 20.957 2.8315 -1.7467 2.4739 +37231TIP3 OH221755 8.841 6.191 1.555 0.4931 -0.0789 -0.2308 +37231TIP3 H121756 8.790 6.142 1.491 1.0076 -0.6651 -0.2114 +37231TIP3 H221757 8.870 6.269 1.509 -0.0926 0.0608 -0.3586 +37232TIP3 OH221758 10.560 0.317 2.145 0.2943 -0.1158 0.0186 +37232TIP3 H121759 10.554 0.225 2.172 0.6279 -0.7873 -1.9851 +37232TIP3 H221760 10.646 0.345 2.176 0.0585 -0.3637 0.9370 +37233TIP3 OH221761 6.853 0.349 18.917 0.1530 0.2967 -0.1543 +37233TIP3 H121762 6.903 0.276 18.951 -1.8304 -1.1576 -0.1851 +37233TIP3 H221763 6.919 0.411 18.886 1.9029 -1.2739 0.2604 +37234TIP3 OH221764 4.093 11.311 19.968 -0.2033 -0.2716 -0.0722 +37234TIP3 H121765 4.072 11.400 19.994 -2.3861 -0.8634 0.3978 +37234TIP3 H221766 4.010 11.274 19.938 0.5336 -2.2983 0.1944 +37235TIP3 OH221767 7.521 5.088 19.341 -0.0892 -0.1808 -0.1635 +37235TIP3 H121768 7.535 5.116 19.250 -0.1979 0.0938 -0.0965 +37235TIP3 H221769 7.538 4.994 19.340 0.3835 -0.0961 -0.3730 +37236TIP3 OH221770 4.356 4.724 19.708 -0.3055 -0.1961 0.2793 +37236TIP3 H121771 4.429 4.706 19.648 -2.4413 -1.5994 -2.1436 +37236TIP3 H221772 4.312 4.799 19.669 -1.5603 -0.9401 0.2262 +37237TIP3 OH221773 4.311 10.093 0.174 -0.5669 0.2920 -0.6871 +37237TIP3 H121774 4.385 10.103 0.114 0.4976 -0.9633 0.3514 +37237TIP3 H221775 4.269 10.179 0.175 -0.0150 0.6224 -2.4139 +37238TIP3 OH221776 0.299 9.354 2.091 -0.2085 0.4788 -0.1574 +37238TIP3 H121777 0.300 9.261 2.112 -0.8298 0.4814 -0.0840 +37238TIP3 H221778 0.231 9.391 2.148 -2.0840 0.4537 -2.2540 +37239TIP3 OH221779 0.203 9.425 3.912 -0.0036 -0.1429 0.4831 +37239TIP3 H121780 0.248 9.343 3.931 1.0234 0.1880 -0.3964 +37239TIP3 H221781 0.272 9.483 3.880 -0.6682 1.1385 1.2738 +37240TIP3 OH221782 10.652 7.432 0.129 0.3751 -0.2185 -0.0182 +37240TIP3 H121783 10.655 7.466 0.219 -1.0334 1.2077 -0.4713 +37240TIP3 H221784 10.615 7.503 0.078 -0.5088 -1.6520 -1.4398 +37241TIP3 OH221785 0.872 7.494 1.143 0.8160 0.5990 0.1124 +37241TIP3 H121786 0.919 7.524 1.222 0.8477 -0.1566 0.3876 +37241TIP3 H221787 0.934 7.510 1.072 1.0517 0.6618 0.3264 +37242TIP3 OH221788 5.046 5.969 19.837 0.2420 0.4201 0.0041 +37242TIP3 H121789 4.996 6.041 19.799 0.4504 0.2811 -0.5393 +37242TIP3 H221790 5.085 5.924 19.762 1.2479 0.5647 0.4218 +37243TIP3 OH221791 2.611 0.101 19.300 -0.3051 -0.2206 -0.3699 +37243TIP3 H121792 2.543 0.104 19.367 0.6348 0.2029 0.6014 +37243TIP3 H221793 2.591 0.022 19.250 -2.9307 1.1667 -1.7041 +37244TIP3 OH221794 5.109 9.341 21.529 0.1148 0.0572 0.2940 +37244TIP3 H121795 5.070 9.404 21.468 -0.2442 0.4470 0.9114 +37244TIP3 H221796 5.098 9.256 21.486 -0.6367 0.2630 0.0629 +37245TIP3 OH221797 8.273 8.526 1.394 0.4641 -0.3151 0.4420 +37245TIP3 H121798 8.349 8.505 1.450 2.2239 -0.3374 -1.8316 +37245TIP3 H221799 8.290 8.614 1.363 0.3015 -0.8243 -1.1769 +37246TIP3 OH221800 9.102 10.783 2.644 -0.1780 -0.0879 -0.1674 +37246TIP3 H121801 9.066 10.856 2.594 0.0081 -0.0286 -0.2165 +37246TIP3 H221802 9.165 10.742 2.585 -2.0152 -1.7950 -1.0724 +37247TIP3 OH221803 2.647 1.488 2.676 -0.3890 0.0536 -0.2757 +37247TIP3 H121804 2.653 1.517 2.767 -2.1226 0.5506 -0.2920 +37247TIP3 H221805 2.735 1.501 2.641 0.0230 0.9157 1.0112 +37248TIP3 OH221806 9.209 0.724 0.041 0.2823 0.7095 0.2661 +37248TIP3 H121807 9.255 0.777 0.107 -1.8111 1.0735 1.5144 +37248TIP3 H221808 9.117 0.742 0.056 -0.3758 -1.2113 -1.1087 +37249TIP3 OH221809 8.995 6.653 0.451 -0.5476 -0.3484 -0.5649 +37249TIP3 H121810 8.971 6.567 0.419 0.0365 -0.4507 -0.7433 +37249TIP3 H221811 9.091 6.650 0.459 -0.4022 0.6245 -1.6012 +37250TIP3 OH221812 4.830 2.513 19.968 0.3999 0.2194 0.1544 +37250TIP3 H121813 4.767 2.561 20.023 1.3915 0.3377 1.2413 +37250TIP3 H221814 4.885 2.467 20.031 3.9034 3.1769 -0.4217 +37251TIP3 OH221815 5.654 9.290 3.189 -0.4023 0.3425 -0.1736 +37251TIP3 H121816 5.563 9.309 3.211 -0.7895 -0.1104 -1.2973 +37251TIP3 H221817 5.704 9.316 3.266 -1.4405 1.0007 0.2902 +37252TIP3 OH221818 10.219 6.700 22.151 -0.0543 -0.0083 0.2121 +37252TIP3 H121819 10.283 6.771 22.156 -0.8098 0.7083 0.1087 +37252TIP3 H221820 10.260 6.633 22.098 1.0775 -0.0818 1.1380 +37253TIP3 OH221821 5.892 5.351 19.822 0.0907 0.0805 0.3771 +37253TIP3 H121822 5.850 5.278 19.777 0.9980 -0.5087 0.4742 +37253TIP3 H221823 5.938 5.399 19.753 -0.6993 0.7299 0.2743 +37254TIP3 OH221824 8.443 0.525 20.652 0.8282 0.0664 -0.4350 +37254TIP3 H121825 8.427 0.456 20.588 1.4070 -0.8930 0.4204 +37254TIP3 H221826 8.364 0.524 20.707 2.8245 -3.6571 2.8714 +37255TIP3 OH221827 8.889 4.264 20.373 0.1582 -0.0090 0.5516 +37255TIP3 H121828 8.904 4.175 20.403 2.3668 0.3328 0.6467 +37255TIP3 H221829 8.893 4.318 20.452 -0.7777 0.2261 0.4485 +37256TIP3 OH221830 2.361 0.354 21.732 0.8384 -0.1264 0.0006 +37256TIP3 H121831 2.395 0.411 21.801 2.3220 0.5731 -1.2499 +37256TIP3 H221832 2.430 0.290 21.717 0.1494 -0.8400 -0.2215 +37257TIP3 OH221833 11.295 4.631 20.981 -0.5953 -0.2226 -0.1561 +37257TIP3 H121834 11.238 4.611 20.907 0.1119 0.1803 -0.8299 +37257TIP3 H221835 11.266 4.572 21.050 -2.5729 0.7617 -0.0928 +37258TIP3 OH221836 0.951 9.506 21.501 -0.2997 0.0029 -0.4115 +37258TIP3 H121837 0.920 9.555 21.578 -1.2529 -0.2977 -0.5967 +37258TIP3 H221838 0.936 9.414 21.524 0.4442 -0.1501 -0.5168 +37259TIP3 OH221839 4.740 5.266 0.796 -0.2639 0.1940 -0.2836 +37259TIP3 H121840 4.795 5.257 0.717 -1.0626 -0.3367 -0.7951 +37259TIP3 H221841 4.702 5.354 0.788 0.6943 0.6731 0.2107 +37260TIP3 OH221842 5.968 5.275 2.953 0.3518 -0.4469 0.2408 +37260TIP3 H121843 6.027 5.340 2.990 0.7179 0.4579 -1.7772 +37260TIP3 H221844 6.025 5.210 2.913 -0.0243 -1.4040 1.2214 +37261TIP3 OH221845 1.231 6.432 20.736 -0.1031 -0.3107 -0.3897 +37261TIP3 H121846 1.281 6.425 20.817 -0.4907 2.2680 0.1603 +37261TIP3 H221847 1.189 6.347 20.727 -0.8188 -0.4090 2.6483 +37262TIP3 OH221848 10.961 4.887 0.094 0.1250 0.5843 -0.3946 +37262TIP3 H121849 10.886 4.919 0.044 -1.6545 0.5799 2.0401 +37262TIP3 H221850 10.992 4.812 0.045 -2.7984 -0.6758 -0.5390 +37263TIP3 OH221851 8.201 5.015 0.179 0.5638 -0.2186 0.1376 +37263TIP3 H121852 8.111 5.003 0.209 -0.8726 2.4236 -2.5899 +37263TIP3 H221853 8.209 4.957 0.103 1.2277 -0.4701 0.3859 +37264TIP3 OH221854 5.846 8.892 1.110 0.6857 0.2162 0.1352 +37264TIP3 H121855 5.923 8.927 1.065 1.8236 -0.6930 1.3187 +37264TIP3 H221856 5.864 8.799 1.121 -0.8431 -0.1240 -0.0510 +37265TIP3 OH221857 8.667 3.739 3.976 -0.3553 0.4309 0.0292 +37265TIP3 H121858 8.726 3.668 3.950 0.3552 1.2558 -0.6564 +37265TIP3 H221859 8.639 3.778 3.893 -1.1102 0.6669 0.3887 +37266TIP3 OH221860 5.358 6.001 18.640 -0.7087 -0.0043 0.2246 +37266TIP3 H121861 5.432 6.052 18.675 -1.0768 0.5502 0.2001 +37266TIP3 H221862 5.289 6.012 18.705 -0.5123 -1.2174 0.6722 +37267TIP3 OH221863 9.979 2.611 0.338 0.5927 0.2035 -0.0372 +37267TIP3 H121864 10.026 2.565 0.268 -0.6902 0.3088 -1.0289 +37267TIP3 H221865 9.890 2.574 0.334 -0.3890 2.4395 -0.6230 +37268TIP3 OH221866 2.235 0.924 20.428 0.5211 0.2339 -0.1989 +37268TIP3 H121867 2.240 0.843 20.478 1.1152 -0.3146 -1.1247 +37268TIP3 H221868 2.166 0.975 20.471 0.0888 -0.7908 0.3436 +37269TIP3 OH221869 5.518 2.368 1.546 -0.4000 0.7404 -0.5228 +37269TIP3 H121870 5.435 2.319 1.552 0.0351 0.0520 0.0570 +37269TIP3 H221871 5.566 2.343 1.625 -0.0676 1.9528 -0.3291 +37270TIP3 OH221872 7.744 3.083 0.767 -0.4510 -0.4264 0.4495 +37270TIP3 H121873 7.817 3.027 0.793 0.3699 -0.5463 -1.8423 +37270TIP3 H221874 7.689 3.089 0.845 0.7882 -2.2607 1.5474 +37271TIP3 OH221875 5.746 8.800 21.100 -0.2983 -0.1361 0.1972 +37271TIP3 H121876 5.815 8.844 21.149 0.0835 1.2710 -1.4855 +37271TIP3 H221877 5.756 8.708 21.124 0.9342 0.2739 1.4363 +37272TIP3 OH221878 9.115 5.351 2.102 0.5695 0.8080 0.2776 +37272TIP3 H121879 9.112 5.432 2.052 0.2625 1.2023 0.9237 +37272TIP3 H221880 9.052 5.293 2.059 -0.2922 1.4287 0.6924 +37273TIP3 OH221881 1.342 3.198 18.922 0.2803 0.2851 -0.0368 +37273TIP3 H121882 1.401 3.248 18.866 -0.4497 0.6272 -0.5116 +37273TIP3 H221883 1.314 3.260 18.989 2.0698 -0.4300 1.4534 +37274TIP3 OH221884 5.477 3.213 3.048 0.7275 0.3986 0.3258 +37274TIP3 H121885 5.439 3.250 3.128 -0.7590 0.8457 -0.5441 +37274TIP3 H221886 5.552 3.162 3.079 0.8133 1.3819 1.8983 +37275TIP3 OH221887 0.225 7.276 0.740 -0.0874 -0.3836 0.4858 +37275TIP3 H121888 0.187 7.198 0.780 0.5382 -1.7759 -1.4809 +37275TIP3 H221889 0.316 7.275 0.767 1.0290 -2.7733 -2.7285 +37276TIP3 OH221890 6.768 5.031 18.584 0.2355 0.2463 0.0616 +37276TIP3 H121891 6.706 4.959 18.598 0.4609 0.1527 0.6037 +37276TIP3 H221892 6.783 5.031 18.490 1.6135 -1.5739 0.2285 +37277TIP3 OH221893 9.824 6.378 1.326 -0.0234 0.5496 -0.7412 +37277TIP3 H121894 9.757 6.336 1.380 -0.2648 -1.0154 -2.1871 +37277TIP3 H221895 9.807 6.346 1.237 1.7345 1.2964 -1.3856 +37278TIP3 OH221896 3.827 4.503 22.379 -0.4564 0.2209 0.3110 +37278TIP3 H121897 3.748 4.556 22.368 -1.5083 -1.0748 1.3288 +37278TIP3 H221898 3.795 4.417 22.406 1.2703 -0.5723 -0.0446 +37279TIP3 OH221899 9.449 5.366 20.959 0.8714 -0.3539 0.2794 +37279TIP3 H121900 9.538 5.349 20.989 1.3254 0.1840 -0.7224 +37279TIP3 H221901 9.447 5.331 20.870 -0.6670 -2.6159 1.0986 +37280TIP3 OH221902 3.690 3.727 1.399 -0.3343 0.5229 -0.4247 +37280TIP3 H121903 3.653 3.730 1.311 0.5842 -0.5953 -0.8792 +37280TIP3 H221904 3.736 3.811 1.408 -2.0211 1.4552 -0.2588 +37281TIP3 OH221905 6.555 4.194 21.417 0.3711 -0.2807 -0.1577 +37281TIP3 H121906 6.536 4.178 21.509 -1.6125 -0.1382 -0.5010 +37281TIP3 H221907 6.534 4.112 21.373 -2.4509 0.7315 -0.9237 +37282TIP3 OH221908 1.683 4.665 19.765 0.6300 -0.0619 0.1515 +37282TIP3 H121909 1.646 4.746 19.801 0.7424 -0.0631 0.2726 +37282TIP3 H221910 1.767 4.656 19.810 1.1760 0.3935 -0.7406 +37283TIP3 OH221911 8.099 0.611 1.711 0.2370 -0.0107 -0.4140 +37283TIP3 H121912 8.168 0.673 1.733 -0.5228 2.0212 -3.2127 +37283TIP3 H221913 8.018 0.654 1.740 -0.1666 -0.5457 -0.7379 +37284TIP3 OH221914 3.712 2.335 22.493 0.0724 -0.4717 0.0946 +37284TIP3 H121915 3.617 2.326 22.478 0.4334 -1.9307 -1.8328 +37284TIP3 H221916 3.733 2.263 22.553 -0.0164 -0.2167 0.4336 +37285TIP3 OH221917 5.824 7.381 0.528 -0.2708 0.0039 0.0125 +37285TIP3 H121918 5.880 7.308 0.554 -0.7380 -0.6556 -0.7651 +37285TIP3 H221919 5.818 7.374 0.433 0.3856 1.5962 -0.1767 +37286TIP3 OH221920 7.023 6.983 2.503 0.7573 -0.3896 -0.0070 +37286TIP3 H121921 6.940 7.026 2.481 0.3574 -1.8407 -1.5851 +37286TIP3 H221922 7.031 6.994 2.598 -0.8960 0.3622 0.0941 +37287TIP3 OH221923 5.344 0.155 0.303 -0.1589 0.1141 -0.6670 +37287TIP3 H121924 5.277 0.090 0.282 -0.0554 -0.2216 0.0144 +37287TIP3 H221925 5.295 0.230 0.337 -0.6147 1.7963 -4.4264 +37288TIP3 OH221926 5.459 7.648 22.288 -0.5822 -0.3619 -0.3107 +37288TIP3 H121927 5.375 7.676 22.323 -1.0191 0.2083 -1.7381 +37288TIP3 H221928 5.463 7.686 22.200 1.5709 0.4085 0.0434 +37289TIP3 OH221929 0.423 2.945 19.264 -0.2221 0.3692 0.3383 +37289TIP3 H121930 0.478 2.866 19.269 -1.3210 -0.8558 -3.4461 +37289TIP3 H221931 0.357 2.933 19.331 1.5043 -0.2705 2.0176 +37290TIP3 OH221932 0.182 0.357 1.372 -0.2748 -0.0661 0.1821 +37290TIP3 H121933 0.106 0.313 1.408 -0.4439 1.5797 1.9258 +37290TIP3 H221934 0.248 0.354 1.442 0.0281 1.5985 0.0051 +37291TIP3 OH221935 8.865 5.974 20.122 0.0138 0.2463 0.3567 +37291TIP3 H121936 8.877 6.036 20.050 0.0239 -0.7676 -0.5544 +37291TIP3 H221937 8.818 5.900 20.082 -0.5195 -0.0860 1.5429 +37292TIP3 OH221938 5.936 0.983 20.877 0.4934 -0.8806 -0.1986 +37292TIP3 H121939 5.858 0.949 20.833 0.3949 -2.4431 1.0849 +37292TIP3 H221940 5.913 0.984 20.970 0.8974 1.7703 -0.0532 +37293TIP3 OH221941 4.271 11.213 19.505 0.2185 0.0143 -0.0816 +37293TIP3 H121942 4.266 11.308 19.493 -2.3680 -0.1461 -1.0046 +37293TIP3 H221943 4.240 11.198 19.594 0.5195 0.0169 0.0245 +37294TIP3 OH221944 3.933 2.167 18.666 0.1967 0.3756 -0.3863 +37294TIP3 H121945 4.005 2.108 18.690 -0.6161 -0.2884 0.5195 +37294TIP3 H221946 3.862 2.108 18.640 -0.5855 0.9566 0.3914 +37295TIP3 OH221947 0.926 4.592 20.803 0.4372 0.2395 -0.1997 +37295TIP3 H121948 0.860 4.630 20.745 -0.4782 -0.3808 0.4093 +37295TIP3 H221949 0.882 4.583 20.887 1.5148 0.4282 0.4051 +37296TIP3 OH221950 9.184 4.812 19.460 -0.5449 -0.6266 0.8385 +37296TIP3 H121951 9.129 4.890 19.456 -0.4066 -0.5343 0.7409 +37296TIP3 H221952 9.128 4.741 19.430 -0.7858 -0.6266 1.2810 +37297TIP3 OH221953 11.382 8.834 0.937 0.4796 0.1068 0.5080 +37297TIP3 H121954 11.427 8.796 1.012 0.8999 -0.8747 -0.2111 +37297TIP3 H221955 11.449 8.887 0.893 1.0086 -1.4183 -0.6070 +37298TIP3 OH221956 8.109 5.747 19.229 0.4560 -0.4334 0.5505 +37298TIP3 H121957 8.024 5.756 19.272 0.5202 1.6728 0.3707 +37298TIP3 H221958 8.159 5.824 19.259 0.9736 0.3898 -2.1845 +37299TIP3 OH221959 2.096 7.512 21.050 -0.2299 -0.1097 0.4740 +37299TIP3 H121960 2.165 7.473 20.996 -1.0104 -2.5013 1.0991 +37299TIP3 H221961 2.095 7.604 21.024 2.8068 -0.0938 0.0395 +37300TIP3 OH221962 7.721 4.558 21.397 0.1771 -0.0737 0.0754 +37300TIP3 H121963 7.681 4.540 21.482 -0.0650 2.9247 0.6998 +37300TIP3 H221964 7.675 4.635 21.364 -0.8789 -2.0976 -3.6343 +37301TIP3 OH221965 3.183 8.078 20.317 0.3507 -0.0930 -0.5472 +37301TIP3 H121966 3.268 8.114 20.343 -0.0212 0.5125 -0.1561 +37301TIP3 H221967 3.125 8.097 20.391 -0.0422 -0.8127 -0.6600 +37302TIP3 OH221968 4.381 5.878 20.787 -0.1440 -0.5807 0.1487 +37302TIP3 H121969 4.395 5.813 20.718 -0.8894 1.6680 -2.3335 +37302TIP3 H221970 4.463 5.927 20.790 -0.4634 -0.0279 0.0843 +37303TIP3 OH221971 9.357 5.474 0.970 0.5388 -0.0045 0.2817 +37303TIP3 H121972 9.385 5.547 0.914 0.8797 0.0743 0.5506 +37303TIP3 H221973 9.429 5.463 1.033 -0.0511 0.2284 1.0151 +37304TIP3 OH221974 2.417 7.285 2.106 -0.0937 0.1346 0.9221 +37304TIP3 H121975 2.364 7.260 2.181 0.2602 1.3381 1.6116 +37304TIP3 H221976 2.497 7.234 2.115 -1.5197 -2.6542 -0.8196 +37305TIP3 OH221977 4.655 2.512 1.744 0.0324 -0.0539 0.1376 +37305TIP3 H121978 4.616 2.435 1.701 0.2921 0.0096 -0.2178 +37305TIP3 H221979 4.599 2.585 1.716 0.1766 -0.0186 -0.0594 +37306TIP3 OH221980 9.879 9.835 21.064 0.0926 0.1981 0.1149 +37306TIP3 H121981 9.833 9.813 20.983 -0.7189 -0.0006 0.6205 +37306TIP3 H221982 9.959 9.783 21.061 0.5950 1.0022 -1.0615 +37307TIP3 OH221983 2.038 2.418 18.902 0.0638 0.0979 0.3643 +37307TIP3 H121984 2.066 2.350 18.841 -0.1831 -0.4890 0.8961 +37307TIP3 H221985 2.000 2.486 18.847 2.4274 0.8906 -0.3935 +37308TIP3 OH221986 11.376 1.230 20.369 -0.8659 0.2544 0.5351 +37308TIP3 H121987 11.301 1.254 20.315 0.1238 1.2254 -0.4585 +37308TIP3 H221988 11.438 1.301 20.357 0.9293 -1.3233 -0.0715 +37309TIP3 OH221989 7.484 1.007 18.308 -0.2182 0.3145 -0.2082 +37309TIP3 H121990 7.398 1.003 18.349 -0.9299 -0.9288 -1.7230 +37309TIP3 H221991 7.509 0.916 18.294 0.0116 0.6616 -2.3967 +37310TIP3 OH221992 9.715 4.242 3.425 0.3828 -0.2234 0.3884 +37310TIP3 H121993 9.799 4.243 3.471 0.3366 1.3971 0.5067 +37310TIP3 H221994 9.669 4.319 3.459 -0.5516 -0.2563 -0.7641 +37311TIP3 OH221995 9.805 2.670 20.778 0.9844 0.0197 0.0059 +37311TIP3 H121996 9.826 2.608 20.848 1.4223 1.5220 1.2333 +37311TIP3 H221997 9.873 2.736 20.781 -1.1983 2.3857 0.9314 +37312TIP3 OH221998 0.981 6.204 19.266 0.1755 -0.2458 -0.3371 +37312TIP3 H121999 1.016 6.161 19.344 1.7063 0.6384 -0.5061 +37312TIP3 H222000 0.887 6.209 19.282 0.4323 -0.2922 1.3470 +37313TIP3 OH222001 3.564 11.524 0.987 -0.3676 -0.2332 0.1903 +37313TIP3 H122002 3.558 11.472 0.907 -2.5398 -1.2093 0.9181 +37313TIP3 H222003 3.517 11.605 0.968 0.5305 0.2538 -0.0158 +37314TIP3 OH222004 0.385 10.267 2.455 -0.2545 0.2310 0.1537 +37314TIP3 H122005 0.454 10.323 2.420 -0.7343 0.0071 -1.2400 +37314TIP3 H222006 0.389 10.188 2.400 -2.1946 0.5909 -0.5645 +37315TIP3 OH222007 6.238 3.814 19.570 -0.6332 0.0594 -0.1990 +37315TIP3 H122008 6.293 3.892 19.567 0.5338 -0.7530 -1.8311 +37315TIP3 H222009 6.192 3.813 19.486 -2.7982 0.4291 0.9287 +37316TIP3 OH222010 6.232 5.617 3.819 -0.1231 -0.3220 -0.3633 +37316TIP3 H122011 6.170 5.570 3.875 -0.3548 0.4386 0.0296 +37316TIP3 H222012 6.272 5.548 3.765 -0.1212 -1.0273 0.5112 +37317TIP3 OH222013 11.541 11.130 0.804 -0.2322 -0.1625 0.3118 +37317TIP3 H122014 11.530 11.221 0.778 2.5747 -0.0187 -0.8015 +37317TIP3 H222015 11.517 11.080 0.725 -0.9207 -0.3468 0.6332 +37318TIP3 OH222016 5.390 0.124 22.059 0.0183 0.2774 0.2628 +37318TIP3 H122017 5.342 0.083 21.987 3.6943 -0.5073 -2.0092 +37318TIP3 H222018 5.398 0.216 22.033 -0.6087 0.5207 0.8886 +37319TIP3 OH222019 4.803 1.662 21.197 0.9019 0.4516 0.3715 +37319TIP3 H122020 4.753 1.729 21.151 -1.5091 -0.3613 1.5898 +37319TIP3 H222021 4.852 1.710 21.264 0.7346 1.1764 -0.0125 +37320TIP3 OH222022 8.700 1.872 20.078 -0.5755 -0.3875 -0.1367 +37320TIP3 H122023 8.730 1.791 20.038 -0.8939 -1.3776 1.5389 +37320TIP3 H222024 8.747 1.877 20.162 -0.3634 1.2980 -0.3137 +37321TIP3 OH222025 0.005 9.463 19.320 -0.1081 0.1731 -0.0194 +37321TIP3 H122026 0.041 9.378 19.293 -1.4202 0.0011 -1.3754 +37321TIP3 H222027 -0.017 9.452 19.413 1.8736 -0.1774 0.4548 +37322TIP3 OH222028 9.550 1.520 20.550 0.7625 0.1969 -0.4783 +37322TIP3 H122029 9.632 1.557 20.582 1.7981 -1.9199 -0.5208 +37322TIP3 H222030 9.525 1.455 20.616 0.7629 -1.3303 -1.8970 +37323TIP3 OH222031 2.873 3.773 20.978 0.2989 0.2998 0.0491 +37323TIP3 H122032 2.870 3.714 20.903 -1.6235 -0.4145 0.6403 +37323TIP3 H222033 2.833 3.854 20.946 -2.3322 -0.6323 0.7535 +37324TIP3 OH222034 7.572 0.494 21.959 -0.1592 0.0451 0.2712 +37324TIP3 H122035 7.596 0.440 22.035 -0.3217 -0.2766 0.0994 +37324TIP3 H222036 7.497 0.545 21.988 1.3308 1.8353 1.1532 +37325TIP3 OH222037 3.922 6.199 21.541 0.9015 -0.1455 -0.0830 +37325TIP3 H122038 3.894 6.270 21.599 0.4547 0.3362 -0.8794 +37325TIP3 H222039 3.888 6.120 21.583 -1.1732 0.3647 -0.6745 +37326TIP3 OH222040 3.921 5.249 20.250 -0.2018 -0.0012 -0.1766 +37326TIP3 H122041 4.008 5.251 20.289 0.9940 2.4257 -2.6533 +37326TIP3 H222042 3.868 5.304 20.307 0.1519 -0.5677 0.7267 +37327TIP3 OH222043 4.350 10.176 2.467 0.2731 0.4259 1.0005 +37327TIP3 H122044 4.291 10.209 2.399 0.3374 0.8573 1.1521 +37327TIP3 H222045 4.293 10.143 2.536 0.2063 -0.0987 0.6998 +37328TIP3 OH222046 0.667 0.282 18.895 -0.0043 -0.0927 -0.0135 +37328TIP3 H122047 0.583 0.319 18.868 -0.8839 -0.3771 2.1813 +37328TIP3 H222048 0.662 0.190 18.869 -0.8165 -0.3563 1.0239 +37329TIP3 OH222049 7.532 5.414 2.748 0.1465 0.1259 -0.0620 +37329TIP3 H122050 7.556 5.377 2.833 3.0585 -0.4562 -1.0189 +37329TIP3 H222051 7.543 5.342 2.686 1.9502 1.4637 -1.4114 +37330TIP3 OH222052 8.273 5.321 0.413 0.6018 0.0855 -0.3971 +37330TIP3 H122053 8.315 5.399 0.448 0.5788 -0.0469 -0.0678 +37330TIP3 H222054 8.180 5.345 0.409 0.3486 -0.4616 1.2466 +37331TIP3 OH222055 7.265 9.701 19.228 -0.3499 -0.4626 0.2736 +37331TIP3 H122056 7.325 9.632 19.254 -0.1278 -0.4168 -0.0984 +37331TIP3 H222057 7.185 9.685 19.279 0.8331 1.0031 2.7690 +37332TIP3 OH222058 5.456 3.952 3.950 0.1711 0.1251 0.1689 +37332TIP3 H122059 5.549 3.945 3.928 0.1000 0.9801 -0.4279 +37332TIP3 H222060 5.444 4.042 3.979 -0.5523 0.1534 -0.1820 +37333TIP3 OH222061 3.141 7.123 19.278 -0.5218 0.3108 0.7331 +37333TIP3 H122062 3.102 7.053 19.226 0.5026 1.1499 -1.2683 +37333TIP3 H222063 3.231 7.095 19.293 -0.1873 1.0486 0.1664 +37334TIP3 OH222064 0.047 9.420 0.940 0.4991 -0.1843 0.0509 +37334TIP3 H122065 0.082 9.471 0.867 1.3378 -0.7519 0.0483 +37334TIP3 H222066 0.004 9.346 0.898 -0.0047 0.0757 0.0944 +37335TIP3 OH222067 0.622 3.361 2.267 -0.3172 -0.4756 0.1166 +37335TIP3 H122068 0.693 3.313 2.225 -0.4858 -0.2263 -0.4564 +37335TIP3 H222069 0.548 3.351 2.208 -0.5296 -0.0342 0.3035 +37336TIP3 OH222070 4.338 8.758 1.785 -0.0313 -0.1312 0.0528 +37336TIP3 H122071 4.319 8.851 1.798 -1.0412 -0.5330 1.7178 +37336TIP3 H222072 4.255 8.720 1.755 0.1134 -0.6527 0.2902 +37337TIP3 OH222073 10.088 11.215 2.262 -0.3347 0.3431 0.5677 +37337TIP3 H122074 10.131 11.236 2.345 -1.7892 0.3787 1.3387 +37337TIP3 H222075 10.116 11.284 2.202 3.5570 -1.5380 -0.0871 +37338TIP3 OH222076 4.387 1.101 19.716 -0.1136 0.3022 -0.5764 +37338TIP3 H122077 4.403 1.084 19.623 -0.0798 1.2755 -0.7633 +37338TIP3 H222078 4.292 1.113 19.722 -0.1033 0.3503 -0.5110 +37339TIP3 OH222079 6.850 1.196 1.139 0.6801 0.6733 0.0953 +37339TIP3 H122080 6.884 1.108 1.124 -1.4761 -0.5335 1.6804 +37339TIP3 H222081 6.875 1.245 1.061 1.2695 -1.5549 -1.2041 +37340TIP3 OH222082 6.928 7.703 21.911 0.0005 -0.3037 -0.3493 +37340TIP3 H122083 6.915 7.612 21.882 -0.8606 -0.0559 -0.8001 +37340TIP3 H222084 6.986 7.696 21.986 0.4212 -1.1796 -0.7339 +37341TIP3 OH222085 5.682 8.409 20.588 -0.7660 0.3940 0.3285 +37341TIP3 H122086 5.756 8.354 20.562 -1.9187 -1.0577 0.0573 +37341TIP3 H222087 5.724 8.489 20.623 0.9060 -0.1781 -0.2617 +37342TIP3 OH222088 9.329 6.485 0.866 0.9533 -0.1031 -0.4212 +37342TIP3 H122089 9.263 6.547 0.836 -0.5808 -1.4338 0.0639 +37342TIP3 H222090 9.315 6.407 0.813 1.8406 -0.5610 -0.0032 +37343TIP3 OH222091 7.074 6.221 2.123 0.0982 -0.1337 0.3964 +37343TIP3 H122092 7.149 6.163 2.136 1.1943 1.6879 3.1169 +37343TIP3 H222093 7.089 6.293 2.184 -2.5973 1.6224 -0.8373 +37344TIP3 OH222094 7.239 0.854 3.059 -0.7615 -0.2850 0.0793 +37344TIP3 H122095 7.211 0.811 2.978 0.6667 0.3709 -0.8013 +37344TIP3 H222096 7.236 0.785 3.125 1.0990 -1.6788 -1.2154 +37345TIP3 OH222097 6.457 7.039 1.171 0.7562 -0.4673 -0.5484 +37345TIP3 H122098 6.364 7.051 1.152 0.8406 -0.2147 -0.8082 +37345TIP3 H222099 6.477 6.951 1.140 0.8114 -0.1877 -1.3323 +37346TIP3 OH222100 2.604 4.770 2.828 0.5320 0.6606 0.3350 +37346TIP3 H122101 2.530 4.756 2.769 0.3521 0.6197 0.5689 +37346TIP3 H222102 2.565 4.771 2.916 0.9418 -0.4631 0.5480 +37347TIP3 OH222103 2.742 8.178 21.396 0.4564 -0.2113 0.2858 +37347TIP3 H122104 2.731 8.250 21.457 -2.3581 1.1368 -1.5937 +37347TIP3 H222105 2.836 8.179 21.375 1.5881 -0.8837 4.5108 +37348TIP3 OH222106 8.136 8.892 21.788 0.1170 -0.2755 -0.8079 +37348TIP3 H122107 8.196 8.820 21.767 -0.3489 -0.7967 -0.3861 +37348TIP3 H222108 8.174 8.968 21.744 0.9025 -0.6647 -0.8349 +37349TIP3 OH222109 6.196 5.944 2.571 0.2095 -0.1806 -0.0028 +37349TIP3 H122110 6.138 5.976 2.502 -1.2042 -2.0352 0.2281 +37349TIP3 H222111 6.279 5.926 2.528 -0.5725 -1.0631 -1.2000 +37350TIP3 OH222112 9.531 5.829 18.440 -0.3630 0.4520 -0.6013 +37350TIP3 H122113 9.522 5.919 18.409 -1.5561 0.7414 0.5405 +37350TIP3 H222114 9.617 5.826 18.482 -0.9542 1.5069 0.7475 +37351TIP3 OH222115 8.227 2.323 21.218 -0.3926 0.1907 0.1038 +37351TIP3 H122116 8.239 2.306 21.124 2.9809 0.6036 0.3066 +37351TIP3 H222117 8.230 2.236 21.258 -3.8034 -0.1760 -0.1986 +37352TIP3 OH222118 2.802 2.834 21.163 -0.5446 0.2826 -0.4340 +37352TIP3 H122119 2.828 2.824 21.072 -0.9756 0.8316 -0.6254 +37352TIP3 H222120 2.708 2.852 21.160 -0.5207 0.5353 0.1008 +37353TIP3 OH222121 9.590 7.703 21.122 -0.2151 0.4877 -1.0386 +37353TIP3 H122122 9.603 7.710 21.217 0.8904 1.2470 -1.2234 +37353TIP3 H222123 9.511 7.753 21.104 -0.1785 0.7161 -0.5723 +37354TIP3 OH222124 10.628 7.021 19.680 -0.2312 0.0096 1.1709 +37354TIP3 H122125 10.646 6.935 19.718 0.7187 0.0332 0.7775 +37354TIP3 H222126 10.691 7.080 19.722 0.4985 0.1298 -0.0462 +37355TIP3 OH222127 6.236 1.160 0.415 -0.3948 0.4549 -0.0614 +37355TIP3 H122128 6.178 1.141 0.489 -0.2875 -3.2864 -0.7352 +37355TIP3 H222129 6.314 1.107 0.431 -0.3592 -0.4684 -2.7601 +37356TIP3 OH222130 3.783 5.106 20.664 -0.0813 0.1942 -0.2728 +37356TIP3 H122131 3.866 5.074 20.699 0.5168 2.0666 0.1749 +37356TIP3 H222132 3.800 5.198 20.642 -1.6679 0.2571 -1.4534 +37357TIP3 OH222133 10.724 4.815 22.118 0.1404 -0.4120 0.2131 +37357TIP3 H122134 10.688 4.749 22.058 -0.9672 0.1095 0.2838 +37357TIP3 H222135 10.800 4.849 22.072 -1.4042 0.8959 -1.5301 +37358TIP3 OH222136 8.818 5.337 20.799 -0.3654 -0.5630 0.0306 +37358TIP3 H122137 8.772 5.379 20.726 2.8599 0.4651 -1.5920 +37358TIP3 H222138 8.876 5.274 20.758 1.2599 -0.2524 1.7043 +37359TIP3 OH222139 5.603 1.544 20.493 -0.4981 0.1118 0.3364 +37359TIP3 H122140 5.623 1.498 20.412 0.0214 2.3411 -0.8575 +37359TIP3 H222141 5.526 1.597 20.473 0.6971 2.0756 0.6844 +37360TIP3 OH222142 9.558 11.453 19.178 0.2821 -0.5773 0.3494 +37360TIP3 H122143 9.636 11.401 19.159 0.1203 -0.6702 -0.0916 +37360TIP3 H222144 9.489 11.411 19.126 0.1408 0.0444 0.0319 +37361TIP3 OH222145 7.774 4.624 20.268 -0.3605 -0.1739 -0.1102 +37361TIP3 H122146 7.812 4.710 20.251 -1.2084 0.4654 1.1413 +37361TIP3 H222147 7.825 4.565 20.212 1.1505 0.9286 0.0219 +37362TIP3 OH222148 8.522 0.780 3.451 0.4560 0.0240 0.7105 +37362TIP3 H122149 8.512 0.694 3.493 0.6019 0.7231 2.2377 +37362TIP3 H222150 8.583 0.827 3.507 -0.4854 1.5216 0.5268 +37363TIP3 OH222151 1.212 8.469 20.310 0.1357 0.0749 -0.1173 +37363TIP3 H122152 1.280 8.407 20.336 -0.0340 -0.1944 -0.3142 +37363TIP3 H222153 1.142 8.415 20.275 -0.7910 0.2384 1.3759 +37364TIP3 OH222154 9.105 9.761 0.499 0.2949 -0.3011 -0.0276 +37364TIP3 H122155 9.036 9.825 0.512 -0.4000 -1.2000 0.8426 +37364TIP3 H222156 9.175 9.809 0.454 -0.4185 0.9139 0.1405 +37365TIP3 OH222157 3.398 2.638 22.256 0.6208 -0.5034 -0.7444 +37365TIP3 H122158 3.476 2.591 22.287 1.2357 0.3859 -0.8902 +37365TIP3 H222159 3.324 2.589 22.291 1.2254 -1.9062 -1.3737 +37366TIP3 OH222160 7.933 11.185 20.420 -1.1090 0.0907 -0.7800 +37366TIP3 H122161 7.959 11.139 20.340 -0.0506 -0.9401 0.1238 +37366TIP3 H222162 7.989 11.263 20.422 -3.3639 1.9032 -2.6595 +37367TIP3 OH222163 3.034 3.465 0.866 0.1015 -0.3206 0.0012 +37367TIP3 H122164 3.125 3.439 0.878 -0.2361 -0.6842 1.9934 +37367TIP3 H222165 2.996 3.396 0.811 0.7033 -0.8192 0.2087 +37368TIP3 OH222166 3.864 0.564 20.525 0.5283 -0.0868 0.1470 +37368TIP3 H122167 3.871 0.609 20.441 1.8593 1.5426 1.0806 +37368TIP3 H222168 3.793 0.608 20.570 1.6888 1.0061 0.9727 +37369TIP3 OH222169 5.065 7.860 2.327 -0.2474 -0.7027 -0.6786 +37369TIP3 H122170 5.099 7.927 2.268 1.4820 1.2534 2.2897 +37369TIP3 H222171 5.120 7.783 2.310 0.3284 -0.1336 -1.4595 +37370TIP3 OH222172 7.416 5.051 1.343 -0.1448 0.2190 0.1371 +37370TIP3 H122173 7.370 5.080 1.423 -0.3455 -1.2130 0.5758 +37370TIP3 H222174 7.492 5.003 1.376 0.9300 1.3777 -0.5809 +37371TIP3 OH222175 6.908 7.791 19.604 -0.3585 -0.3332 0.4262 +37371TIP3 H122176 6.903 7.765 19.512 2.9056 -1.1325 0.3516 +37371TIP3 H222177 6.885 7.712 19.653 -3.9900 0.5763 0.4696 +37372TIP3 OH222178 0.980 5.197 21.962 0.0044 -0.2051 -0.4298 +37372TIP3 H122179 1.028 5.177 22.043 0.3027 0.7475 -0.3555 +37372TIP3 H222180 1.039 5.167 21.893 0.6057 0.6965 -0.3300 +37373TIP3 OH222181 1.228 7.234 0.144 -0.1124 -0.4817 0.2034 +37373TIP3 H122182 1.141 7.198 0.128 -0.2142 0.2787 -1.0010 +37373TIP3 H222183 1.284 7.190 0.080 0.0181 0.4726 -0.3468 +37374TIP3 OH222184 9.192 7.059 18.997 -0.0389 0.4885 0.3265 +37374TIP3 H122185 9.141 7.004 19.058 -0.7925 1.4840 0.6140 +37374TIP3 H222186 9.277 7.016 18.992 0.1752 0.5805 2.3805 +37375TIP3 OH222187 6.487 7.698 19.269 0.0750 -0.3603 -0.2262 +37375TIP3 H122188 6.484 7.643 19.191 0.6882 0.7525 -1.0823 +37375TIP3 H222189 6.398 7.696 19.304 0.0727 -1.7985 -0.2778 +37376TIP3 OH222190 4.098 10.521 0.416 0.1005 0.4217 -0.2702 +37376TIP3 H122191 4.036 10.547 0.349 0.7655 0.0759 -1.0317 +37376TIP3 H222192 4.077 10.577 0.491 -1.7066 -0.2955 -0.1900 +37377TIP3 OH222193 11.263 11.135 22.129 0.0438 -0.2673 -0.1337 +37377TIP3 H122194 11.321 11.194 22.081 -3.7278 2.0749 -2.3421 +37377TIP3 H222195 11.208 11.192 22.182 -2.1415 -1.9588 -0.4119 +37378TIP3 OH222196 5.209 7.850 3.517 0.4796 -0.1069 -0.7354 +37378TIP3 H122197 5.172 7.763 3.529 -3.4219 1.4116 -0.0546 +37378TIP3 H222198 5.296 7.846 3.556 -0.5756 -3.0148 1.6331 +37379TIP3 OH222199 9.321 0.590 20.790 0.6397 0.2356 -0.1474 +37379TIP3 H122200 9.284 0.558 20.872 1.5573 0.8181 0.5198 +37379TIP3 H222201 9.250 0.640 20.750 -0.0147 -0.5590 -0.0167 +37380TIP3 OH222202 2.635 1.029 19.912 0.3078 0.8209 -0.5226 +37380TIP3 H122203 2.542 1.030 19.893 0.3205 -0.7150 -0.7360 +37380TIP3 H222204 2.674 1.084 19.844 -0.1558 -0.8479 -2.2121 +37381TIP3 OH222205 7.487 3.221 1.351 0.3763 -0.0922 0.3409 +37381TIP3 H122206 7.454 3.178 1.431 -1.3599 -1.6498 -1.1172 +37381TIP3 H222207 7.531 3.150 1.303 1.2638 0.7914 -0.1747 +37382TIP3 OH222208 9.136 10.845 20.006 -0.7159 0.4213 -0.0613 +37382TIP3 H122209 9.055 10.893 19.989 -1.8182 -1.0196 0.8804 +37382TIP3 H222210 9.150 10.853 20.100 0.9441 1.6454 -0.3573 +37383TIP3 OH222211 9.783 8.338 20.113 0.3187 -0.0160 -0.3113 +37383TIP3 H122212 9.864 8.370 20.072 0.4741 0.7094 0.5453 +37383TIP3 H222213 9.805 8.328 20.205 -0.3458 -0.6076 -0.2101 +37384TIP3 OH222214 10.388 8.124 20.204 0.6565 0.5995 0.5277 +37384TIP3 H122215 10.333 8.126 20.126 1.4755 -0.0148 -0.0850 +37384TIP3 H222216 10.327 8.113 20.276 -0.0216 -0.0808 -0.1367 +37385TIP3 OH222217 5.494 6.719 20.317 -0.1896 0.2169 0.2684 +37385TIP3 H122218 5.407 6.697 20.284 -0.2691 0.3227 0.4057 +37385TIP3 H222219 5.521 6.643 20.368 0.4269 -0.4423 -1.0053 +37386TIP3 OH222220 10.545 1.706 19.988 -0.4477 0.1496 0.6657 +37386TIP3 H122221 10.485 1.770 19.950 -0.0861 0.1712 0.1191 +37386TIP3 H222222 10.626 1.755 20.004 0.3002 -0.4436 -1.0282 +37387TIP3 OH222223 0.338 2.401 19.189 -0.0041 0.0177 0.4524 +37387TIP3 H122224 0.257 2.396 19.138 1.3514 0.0066 -1.8486 +37387TIP3 H222225 0.310 2.436 19.274 -2.2934 0.7906 -0.5222 +37388TIP3 OH222226 4.788 11.335 1.390 -0.0743 0.2119 -0.0398 +37388TIP3 H122227 4.699 11.325 1.358 0.0941 -0.7961 -0.2269 +37388TIP3 H222228 4.779 11.335 1.486 -0.2735 0.1285 -0.0583 +37389TIP3 OH222229 8.687 5.226 3.252 -0.1222 -0.0756 0.4515 +37389TIP3 H122230 8.713 5.197 3.164 -0.2476 0.2046 0.3225 +37389TIP3 H222231 8.604 5.271 3.239 0.9518 1.9625 0.3779 +37390TIP3 OH222232 9.519 3.720 0.734 0.0851 0.5598 -0.1975 +37390TIP3 H122233 9.519 3.628 0.706 -1.2500 0.5683 -0.3149 +37390TIP3 H222234 9.550 3.768 0.657 1.7040 0.1622 0.1647 +37391TIP3 OH222235 6.696 5.729 0.168 -0.1292 -0.4309 0.6490 +37391TIP3 H122236 6.678 5.642 0.203 -1.0015 -1.0447 -1.2357 +37391TIP3 H222237 6.638 5.738 0.092 0.9081 1.2563 -0.0119 +37392TIP3 OH222238 11.430 0.073 1.931 0.3656 0.6016 -0.2303 +37392TIP3 H122239 11.452 0.045 2.019 -0.2689 0.4822 -0.1051 +37392TIP3 H222240 11.339 0.046 1.919 0.0111 1.8161 -0.4216 +37393TIP3 OH222241 11.120 6.294 20.387 -0.1191 0.6472 0.2813 +37393TIP3 H122242 11.037 6.295 20.340 -0.1202 -0.7958 0.1997 +37393TIP3 H222243 11.169 6.367 20.350 0.0071 -0.6051 -2.2823 +37394TIP3 OH222244 8.056 0.069 0.787 -0.1311 -0.0519 0.1918 +37394TIP3 H122245 8.091 -0.020 0.797 -0.0794 0.0881 1.3289 +37394TIP3 H222246 8.003 0.083 0.865 -0.6028 0.7158 -0.2535 +37395TIP3 OH222247 10.008 0.540 19.110 0.5598 -0.1023 -0.0804 +37395TIP3 H122248 10.034 0.610 19.051 -3.4720 1.6225 -0.1073 +37395TIP3 H222249 9.945 0.487 19.060 0.8451 -1.6606 1.1038 +37396TIP3 OH222250 0.811 11.596 2.670 -0.1378 -0.2416 0.3384 +37396TIP3 H122251 0.788 11.549 2.750 0.0700 -0.9214 0.0026 +37396TIP3 H222252 0.904 11.578 2.658 -0.0837 0.1628 0.1444 +37397TIP3 OH222253 0.876 2.833 20.297 0.3575 0.0174 0.3541 +37397TIP3 H122254 0.824 2.898 20.344 -0.8537 -1.2685 0.8409 +37397TIP3 H222255 0.816 2.761 20.279 1.6868 -1.0416 -0.0546 +37398TIP3 OH222256 2.352 7.820 21.638 -0.4507 -0.2026 -0.2887 +37398TIP3 H122257 2.380 7.895 21.690 0.6751 0.8162 -2.2589 +37398TIP3 H222258 2.388 7.744 21.683 3.9481 0.8806 -1.5092 +37399TIP3 OH222259 11.180 7.478 19.822 -0.0279 0.0373 -0.1172 +37399TIP3 H122260 11.244 7.465 19.892 0.3396 1.3093 -0.1810 +37399TIP3 H222261 11.161 7.572 19.825 -0.6367 -0.0369 -1.1942 +37400TIP3 OH222262 6.930 0.167 1.445 0.0812 0.4085 0.0348 +37400TIP3 H122263 6.952 0.083 1.405 -0.5834 0.1183 0.2714 +37400TIP3 H222264 6.943 0.231 1.375 -0.9983 -0.0847 -0.6473 +37401TIP3 OH222265 4.729 1.830 19.675 0.1846 -0.0855 -0.6527 +37401TIP3 H122266 4.681 1.905 19.640 3.6002 1.8356 -1.6478 +37401TIP3 H222267 4.731 1.767 19.604 -0.2936 0.0740 -0.8118 +37402TIP3 OH222268 5.267 7.912 21.710 0.2036 0.4745 0.1936 +37402TIP3 H122269 5.220 7.973 21.652 -0.0949 2.3100 2.2167 +37402TIP3 H222270 5.213 7.834 21.712 -0.1231 0.6255 -1.4405 +37403TIP3 OH222271 1.967 11.255 22.068 -0.6301 0.3768 0.5214 +37403TIP3 H122272 2.027 11.188 22.037 -1.1111 0.4351 -0.5714 +37403TIP3 H222273 1.939 11.224 22.154 -0.0354 -0.2837 0.4895 +37404TIP3 OH222274 9.650 3.118 1.544 -0.2527 -0.2567 -0.1778 +37404TIP3 H122275 9.721 3.099 1.482 0.1367 -1.6471 0.6573 +37404TIP3 H222276 9.651 3.045 1.605 -1.6521 0.3024 0.5600 +37405TIP3 OH222277 9.351 7.146 1.057 0.6170 0.4642 -0.0669 +37405TIP3 H122278 9.398 7.156 0.974 -0.3133 3.4763 -0.3276 +37405TIP3 H222279 9.420 7.148 1.123 1.2222 -0.1739 -0.6557 +37406TIP3 OH222280 4.874 8.120 2.181 -0.0153 0.4039 -0.0593 +37406TIP3 H122281 4.933 8.126 2.256 -0.5027 0.5162 0.3122 +37406TIP3 H222282 4.822 8.200 2.184 -2.2029 -0.9648 1.2944 +37407TIP3 OH222283 2.141 2.691 1.049 -0.5314 -0.4609 -0.2455 +37407TIP3 H122284 2.214 2.682 1.111 0.0746 0.0989 -0.8621 +37407TIP3 H222285 2.153 2.619 0.988 -0.6371 -0.5083 -0.2104 +37408TIP3 OH222286 4.594 5.510 1.270 0.4416 -0.3954 0.1920 +37408TIP3 H122287 4.542 5.476 1.343 1.0948 -0.5779 0.5783 +37408TIP3 H222288 4.534 5.569 1.224 0.4604 0.9019 1.7434 +37409TIP3 OH222289 2.355 0.157 18.342 0.3573 -0.1471 0.0752 +37409TIP3 H122290 2.291 0.226 18.353 0.3431 -0.2707 0.8652 +37409TIP3 H222291 2.327 0.089 18.404 0.4698 -0.7791 -0.5590 +37410TIP3 OH222292 6.907 11.044 2.611 0.7444 0.0139 0.3393 +37410TIP3 H122293 6.913 11.033 2.516 0.9900 -0.6101 0.4212 +37410TIP3 H222294 6.877 10.959 2.643 -1.4481 0.8463 0.6349 +37411TIP3 OH222295 11.581 2.873 1.969 0.3418 0.2152 0.0996 +37411TIP3 H122296 11.530 2.865 1.889 1.5574 -2.4760 -0.5126 +37411TIP3 H222297 11.517 2.868 2.040 -0.4659 -0.5715 -0.6742 +37412TIP3 OH222298 9.800 8.990 20.247 -0.1894 -0.6251 0.3259 +37412TIP3 H122299 9.828 9.054 20.182 0.6941 -1.4870 -0.1800 +37412TIP3 H222300 9.864 8.919 20.240 -0.0719 -0.7583 2.1336 +37413TIP3 OH222301 10.303 0.925 1.542 -0.6143 -0.0715 0.3560 +37413TIP3 H122302 10.238 0.993 1.525 0.0695 0.2454 -1.1215 +37413TIP3 H222303 10.320 0.932 1.636 -2.4387 0.0512 0.7110 +37414TIP3 OH222304 6.479 4.503 21.131 -0.0304 -0.5746 -0.4622 +37414TIP3 H122305 6.540 4.442 21.090 -1.0078 -1.7618 -0.2024 +37414TIP3 H222306 6.394 4.458 21.127 -1.2527 1.6921 -2.2972 +37415TIP3 OH222307 7.475 5.297 19.087 -0.0476 0.2757 -0.4731 +37415TIP3 H122308 7.389 5.283 19.128 0.3576 2.6034 1.3758 +37415TIP3 H222309 7.526 5.342 19.154 1.7191 1.4727 -2.5192 +37416TIP3 OH222310 0.630 2.753 19.273 0.0901 -0.0152 -0.0383 +37416TIP3 H122311 0.708 2.789 19.230 0.8302 -0.3634 0.9875 +37416TIP3 H222312 0.613 2.671 19.227 -1.3586 1.3257 -2.1129 +37417TIP3 OH222313 8.111 11.040 2.529 0.5076 -0.8166 0.4154 +37417TIP3 H122314 8.147 11.128 2.542 -0.3752 -0.0676 -1.7479 +37417TIP3 H222315 8.102 11.005 2.618 2.5965 0.5388 1.2281 +37418TIP3 OH222316 10.434 8.406 1.647 -0.5157 -0.1477 -0.3367 +37418TIP3 H122317 10.359 8.415 1.705 0.1109 1.4548 0.2765 +37418TIP3 H222318 10.406 8.447 1.565 -0.5399 -0.1625 -0.3361 +37419TIP3 OH222319 11.496 4.110 2.887 -0.1848 -0.5201 0.0910 +37419TIP3 H122320 11.573 4.158 2.916 0.5367 -0.7153 -1.3943 +37419TIP3 H222321 11.500 4.026 2.934 1.4380 -1.1939 -1.1473 +37420TIP3 OH222322 6.118 3.182 3.064 -0.1297 -0.0384 0.5798 +37420TIP3 H122323 6.213 3.171 3.077 0.1406 2.0757 0.7059 +37420TIP3 H222324 6.088 3.222 3.146 -0.7800 1.0295 -0.1568 +37421TIP3 OH222325 2.791 7.374 21.100 0.0034 -0.0591 -0.1738 +37421TIP3 H122326 2.778 7.325 21.019 1.9071 -1.8775 0.5247 +37421TIP3 H222327 2.720 7.345 21.157 0.4441 -1.1929 -0.1683 +37422TIP3 OH222328 6.011 4.913 19.554 -0.1198 -0.0704 -0.3364 +37422TIP3 H122329 6.078 4.971 19.591 -0.3042 -1.5970 2.6663 +37422TIP3 H222330 5.932 4.968 19.549 0.2637 0.5635 0.3051 +37423TIP3 OH222331 4.120 0.987 19.484 0.3981 -0.0115 0.0222 +37423TIP3 H122332 4.082 0.994 19.396 -0.1172 -0.9700 0.1574 +37423TIP3 H222333 4.204 0.943 19.470 -0.1258 -1.0736 0.1001 +37424TIP3 OH222334 3.422 0.218 20.235 0.7750 -0.4458 0.2578 +37424TIP3 H122335 3.356 0.149 20.234 0.1734 0.1158 0.4922 +37424TIP3 H222336 3.373 0.299 20.249 1.1020 0.4472 -2.9191 +37425TIP3 OH222337 4.129 10.609 21.614 -0.2171 -1.1152 -0.0623 +37425TIP3 H122338 4.105 10.645 21.529 0.2700 0.4755 0.4469 +37425TIP3 H222339 4.213 10.565 21.598 -0.6829 -1.8177 -0.6310 +37426TIP3 OH222340 0.445 8.540 20.866 0.0873 -0.7337 0.0099 +37426TIP3 H122341 0.355 8.532 20.834 -0.2222 3.0367 -0.5682 +37426TIP3 H222342 0.500 8.517 20.791 -0.2289 -3.8066 0.5824 +37427TIP3 OH222343 4.377 5.054 3.174 -0.1419 0.3853 0.1902 +37427TIP3 H122344 4.295 5.011 3.199 -0.5800 1.5704 0.8926 +37427TIP3 H222345 4.435 5.041 3.249 -1.0238 2.8364 1.4159 +37428TIP3 OH222346 1.839 9.601 22.402 0.0940 0.0084 0.1097 +37428TIP3 H122347 1.825 9.608 22.496 0.7796 0.9512 0.1584 +37428TIP3 H222348 1.891 9.521 22.391 -0.3282 -0.3164 0.4918 +37429TIP3 OH222349 8.329 1.570 22.005 -0.9240 0.1527 0.4401 +37429TIP3 H122350 8.415 1.529 21.997 -0.1607 1.8312 -0.4567 +37429TIP3 H222351 8.282 1.515 22.068 0.7376 -0.8846 0.8368 +37430TIP3 OH222352 10.414 5.745 22.308 0.0286 -0.1006 -0.4915 +37430TIP3 H122353 10.391 5.790 22.390 1.5550 -0.5774 0.2295 +37430TIP3 H222354 10.362 5.665 22.309 0.1461 -0.1772 0.1029 +37431TIP3 OH222355 5.647 5.361 3.230 -0.0912 -0.3804 0.6096 +37431TIP3 H122356 5.617 5.393 3.315 0.1751 -0.1302 0.6102 +37431TIP3 H222357 5.651 5.266 3.241 1.6909 -0.2478 1.4746 +37432TIP3 OH222358 7.992 1.921 1.107 0.0280 0.5006 0.2900 +37432TIP3 H122359 7.928 1.991 1.122 0.2617 0.8420 -0.2565 +37432TIP3 H222360 8.023 1.898 1.194 -0.5445 0.6084 0.5300 +37433TIP3 OH222361 0.915 10.437 19.756 -0.6988 0.0798 -0.0036 +37433TIP3 H122362 0.918 10.358 19.701 1.2395 -0.1703 0.3687 +37433TIP3 H222363 0.873 10.409 19.837 0.9704 -0.9270 0.5684 +37434TIP3 OH222364 1.269 4.677 1.906 -0.7576 -0.4968 -0.3672 +37434TIP3 H122365 1.242 4.614 1.973 0.0045 -1.7833 -1.2442 +37434TIP3 H222366 1.287 4.757 1.955 -1.1947 -1.1128 0.8421 +37435TIP3 OH222367 6.744 6.533 20.410 -0.4722 0.3071 0.6577 +37435TIP3 H122368 6.701 6.612 20.378 1.7305 1.5895 0.6526 +37435TIP3 H222369 6.719 6.465 20.349 0.0651 1.7104 -1.2075 +37436TIP3 OH222370 5.867 7.766 17.798 0.2005 0.4139 0.0046 +37436TIP3 H122371 5.935 7.833 17.807 0.4123 -0.0104 1.9411 +37436TIP3 H222372 5.915 7.683 17.797 -0.2334 0.1343 0.9655 +37437TIP3 OH222373 8.020 8.165 18.667 -0.1115 0.4104 0.2673 +37437TIP3 H122374 8.075 8.213 18.605 1.1725 -0.6365 0.5508 +37437TIP3 H222375 7.967 8.107 18.611 -0.1106 0.6069 0.0596 +37438TIP3 OH222376 10.746 5.540 20.731 0.0743 0.0538 -0.0583 +37438TIP3 H122377 10.667 5.591 20.747 1.7123 3.0412 -0.7029 +37438TIP3 H222378 10.744 5.472 20.798 -2.2586 0.9727 0.9281 +37439TIP3 OH222379 0.786 1.710 18.669 0.0196 -0.6362 0.0718 +37439TIP3 H122380 0.785 1.793 18.716 0.3876 -0.3316 -0.4540 +37439TIP3 H222381 0.866 1.713 18.616 -0.8061 -0.6232 -1.2132 +37440TIP3 OH222382 8.428 8.192 1.898 -0.0483 0.0152 -0.2530 +37440TIP3 H122383 8.392 8.177 1.810 -1.3147 -1.6535 0.5089 +37440TIP3 H222384 8.490 8.264 1.886 1.1385 -1.2979 -2.8771 +37441TIP3 OH222385 6.136 3.492 19.231 -0.5449 -0.0242 0.0721 +37441TIP3 H122386 6.186 3.510 19.310 -2.1887 0.1411 1.1106 +37441TIP3 H222387 6.196 3.440 19.177 1.3346 1.5100 0.5202 +37442TIP3 OH222388 6.090 6.189 20.893 0.1578 -0.4330 -0.5724 +37442TIP3 H122389 6.006 6.166 20.853 -0.5209 -0.0941 0.5992 +37442TIP3 H222390 6.136 6.238 20.826 -0.7121 -0.3725 -1.1407 +37443TIP3 OH222391 6.579 9.103 21.472 -0.4199 0.0658 -0.5858 +37443TIP3 H122392 6.487 9.103 21.500 -0.4563 0.1415 -0.7039 +37443TIP3 H222393 6.580 9.052 21.391 -0.6634 1.5408 -1.5531 +37444TIP3 OH222394 10.891 6.099 0.601 -0.0151 0.2917 -0.1762 +37444TIP3 H122395 10.949 6.155 0.653 2.5993 -1.6109 -0.8224 +37444TIP3 H222396 10.920 6.113 0.510 -0.7344 -0.5257 -0.5411 +37445TIP3 OH222397 1.487 7.924 20.469 -0.6716 -0.3864 0.1492 +37445TIP3 H122398 1.580 7.930 20.450 -0.6635 0.3436 0.4035 +37445TIP3 H222399 1.472 7.831 20.484 0.1544 -0.4250 0.8089 +37446TIP3 OH222400 2.209 6.229 20.114 -0.1996 -0.0925 -0.3432 +37446TIP3 H122401 2.292 6.274 20.132 -0.6778 0.6284 0.0824 +37446TIP3 H222402 2.153 6.252 20.187 -0.0519 -2.4699 0.5966 +37447TIP3 OH222403 0.892 9.663 2.866 -0.0261 -0.1064 -0.4686 +37447TIP3 H122404 0.981 9.648 2.834 -1.1346 -1.4027 -3.1614 +37447TIP3 H222405 0.881 9.758 2.861 2.1523 0.4884 2.9045 +37448TIP3 OH222406 2.415 7.976 19.637 0.0172 -0.4214 -0.5606 +37448TIP3 H122407 2.339 7.921 19.619 -0.5854 0.5194 -0.9968 +37448TIP3 H222408 2.378 8.063 19.652 0.8020 -0.3998 1.6260 +37449TIP3 OH222409 3.876 9.423 20.344 0.6213 0.8858 0.0515 +37449TIP3 H122410 3.955 9.389 20.385 -0.2343 -2.2672 -0.6128 +37449TIP3 H222411 3.804 9.380 20.389 -0.5852 1.4923 -1.1903 +37450TIP3 OH222412 7.057 5.007 22.157 0.4076 -0.1659 -0.1748 +37450TIP3 H122413 6.977 5.016 22.208 -0.9686 1.5697 -2.4524 +37450TIP3 H222414 7.118 5.070 22.198 -0.5655 0.9845 -0.4490 +37451TIP3 OH222415 0.853 9.708 20.779 0.1203 0.1581 0.3827 +37451TIP3 H122416 0.862 9.697 20.874 -1.2257 0.4588 0.5621 +37451TIP3 H222417 0.763 9.739 20.767 0.2152 -0.0612 -1.0121 +37452TIP3 OH222418 5.987 9.391 3.159 -0.0390 -0.3352 -0.6088 +37452TIP3 H122419 5.973 9.323 3.224 0.6417 0.3670 0.3078 +37452TIP3 H222420 6.077 9.421 3.175 0.5631 -0.8856 -2.5918 +37453TIP3 OH222421 9.720 7.245 19.261 0.7042 -0.3083 -0.5845 +37453TIP3 H122422 9.811 7.274 19.273 -0.0793 2.2802 -0.2529 +37453TIP3 H222423 9.728 7.162 19.214 3.2378 -0.2384 -0.4551 +37454TIP3 OH222424 10.969 5.204 19.225 -0.1193 -0.1531 -0.1330 +37454TIP3 H122425 10.905 5.134 19.216 -1.8263 1.4102 -0.6750 +37454TIP3 H222426 10.939 5.273 19.166 1.2380 1.2462 0.7094 +37455TIP3 OH222427 6.660 5.963 20.577 0.5272 -0.0063 -0.2148 +37455TIP3 H122428 6.719 5.899 20.538 0.5637 0.2108 -0.5272 +37455TIP3 H222429 6.649 5.934 20.668 1.1023 -0.0611 -0.1556 +37456TIP3 OH222430 3.040 0.651 1.046 -0.6322 -0.6172 0.3048 +37456TIP3 H122431 2.995 0.735 1.058 1.7038 0.5939 1.3936 +37456TIP3 H222432 3.046 0.640 0.951 0.1780 1.1699 0.1123 +37457TIP3 OH222433 5.580 5.404 22.047 -0.2182 0.5213 0.8452 +37457TIP3 H122434 5.532 5.323 22.064 0.2171 0.5732 2.4054 +37457TIP3 H222435 5.556 5.427 21.957 -1.1726 -0.7644 0.7437 +37458TIP3 OH222436 5.888 2.104 19.390 0.3793 -0.0390 0.1487 +37458TIP3 H122437 5.850 2.036 19.335 0.1691 -0.1046 0.3729 +37458TIP3 H222438 5.812 2.153 19.422 0.4803 -0.2167 0.6626 +37459TIP3 OH222439 4.063 8.095 22.262 -0.3015 0.1600 -0.7918 +37459TIP3 H122440 3.981 8.059 22.229 0.3122 -0.8922 -1.2194 +37459TIP3 H222441 4.125 8.022 22.258 0.3293 0.5568 0.7476 +37460TIP3 OH222442 6.013 2.221 3.515 0.3189 -0.3989 0.0279 +37460TIP3 H122443 6.021 2.298 3.459 2.2245 -0.1938 0.5207 +37460TIP3 H222444 6.035 2.252 3.603 -0.1068 -1.2417 0.4436 +37461TIP3 OH222445 7.919 4.417 0.860 -0.3934 0.4644 -0.5799 +37461TIP3 H122446 8.006 4.436 0.827 -0.2486 0.5246 -0.1708 +37461TIP3 H222447 7.895 4.494 0.913 0.8445 -1.0226 2.4157 +37462TIP3 OH222448 1.292 5.616 0.983 -0.3188 0.0935 0.2627 +37462TIP3 H122449 1.239 5.537 0.978 -1.7000 0.9977 -0.3646 +37462TIP3 H222450 1.233 5.686 0.954 0.4278 1.5602 2.0451 +37463TIP3 OH222451 9.790 3.842 1.410 -0.0973 -0.8133 0.0295 +37463TIP3 H122452 9.864 3.866 1.465 1.3257 -0.7075 -1.8357 +37463TIP3 H222453 9.771 3.751 1.432 0.9514 -1.0068 0.1540 +37464TIP3 OH222454 9.482 6.095 19.964 0.3231 -0.2118 -0.5812 +37464TIP3 H122455 9.529 6.081 20.047 0.1475 1.2359 -0.2163 +37464TIP3 H222456 9.469 6.006 19.929 1.3676 -0.7784 0.3924 +37465TIP3 OH222457 11.030 1.782 21.865 0.8611 -0.3770 0.3435 +37465TIP3 H122458 11.097 1.787 21.933 1.4162 0.6253 -0.2477 +37465TIP3 H222459 10.965 1.847 21.890 0.3378 -1.0073 0.6569 +37466TIP3 OH222460 1.183 6.493 20.053 -0.0484 0.1521 -0.3995 +37466TIP3 H122461 1.202 6.586 20.047 -0.9707 0.3108 -1.0048 +37466TIP3 H222462 1.119 6.476 19.984 -0.0235 -0.8955 -0.1902 +37467TIP3 OH222463 0.599 5.879 3.143 0.7082 -0.0405 0.2181 +37467TIP3 H122464 0.505 5.891 3.126 0.3421 1.2695 2.6292 +37467TIP3 H222465 0.602 5.814 3.213 1.5252 0.5199 0.7218 +37468TIP3 OH222466 5.704 11.069 21.078 -0.5447 -0.6057 -0.2379 +37468TIP3 H122467 5.619 11.033 21.051 -0.3736 -0.7947 -0.5246 +37468TIP3 H222468 5.760 11.059 21.001 -0.5303 0.3953 -0.3704 +37469TIP3 OH222469 6.568 3.604 20.406 0.3043 0.3819 0.2631 +37469TIP3 H122470 6.550 3.692 20.438 1.7499 0.5191 0.7608 +37469TIP3 H222471 6.485 3.557 20.415 -0.8727 2.0255 -1.2359 +37470TIP3 OH222472 2.612 5.164 20.819 0.3837 0.1834 0.1532 +37470TIP3 H122473 2.701 5.199 20.813 0.4223 0.7808 2.8638 +37470TIP3 H222474 2.617 5.079 20.777 1.4489 1.3981 -2.4206 +37471TIP3 OH222475 10.154 7.143 21.214 -0.3949 -0.4609 0.2834 +37471TIP3 H122476 10.079 7.165 21.269 1.9819 0.4228 3.4756 +37471TIP3 H222477 10.151 7.206 21.142 -2.0091 0.3321 1.0004 +37472TIP3 OH222478 1.988 1.643 21.481 -0.6878 -0.2880 -0.9705 +37472TIP3 H122479 2.033 1.720 21.517 -0.3739 -0.7232 -0.4060 +37472TIP3 H222480 2.035 1.624 21.400 -0.4721 -0.1611 -0.8764 +37473TIP3 OH222481 6.003 4.431 21.504 0.7688 -0.3781 -0.0767 +37473TIP3 H122482 5.980 4.346 21.541 1.4261 0.2170 1.8389 +37473TIP3 H222483 5.923 4.482 21.508 0.7645 -0.4103 0.2966 +37474TIP3 OH222484 9.688 7.128 20.563 -0.2927 -0.3829 -0.3425 +37474TIP3 H122485 9.762 7.178 20.597 -1.1343 0.5565 0.1549 +37474TIP3 H222486 9.669 7.063 20.631 -0.5212 -0.0077 -0.0462 +37475TIP3 OH222487 3.934 5.720 20.401 0.4100 0.1574 -0.2041 +37475TIP3 H122488 3.942 5.682 20.488 0.3733 -2.0994 -1.1197 +37475TIP3 H222489 4.015 5.695 20.356 -0.3859 -0.4102 -1.3877 +37476TIP3 OH222490 7.943 6.784 1.215 -0.4498 0.0985 0.0606 +37476TIP3 H122491 7.897 6.839 1.152 -0.3759 -0.3646 -0.4078 +37476TIP3 H222492 7.991 6.721 1.162 -2.3249 -1.8849 0.5830 +37477TIP3 OH222493 9.795 8.922 1.202 0.3892 -0.4412 -0.0909 +37477TIP3 H122494 9.857 8.886 1.139 -0.1942 2.3696 -2.5095 +37477TIP3 H222495 9.711 8.924 1.155 -0.0074 2.0231 0.5510 +37478TIP3 OH222496 1.084 1.147 19.295 0.0169 -0.2367 -0.3561 +37478TIP3 H122497 1.062 1.067 19.344 0.2354 0.5718 1.1316 +37478TIP3 H222498 1.016 1.210 19.319 -1.5369 -0.5937 -3.3512 +37479TIP3 OH222499 9.499 7.245 0.380 0.3092 0.2983 0.2664 +37479TIP3 H122500 9.426 7.185 0.372 0.6738 -1.0571 4.7323 +37479TIP3 H222501 9.460 7.332 0.374 -1.1339 -0.3695 -0.4180 +37480TIP3 OH222502 6.530 9.634 22.018 -0.1380 -0.1318 0.2314 +37480TIP3 H122503 6.586 9.694 22.067 1.7300 -1.8567 0.3349 +37480TIP3 H222504 6.455 9.618 22.076 -0.7101 2.0534 0.1732 +37481TIP3 OH222505 7.971 5.586 20.196 -0.5196 -0.0962 0.2424 +37481TIP3 H122506 7.932 5.523 20.136 0.3799 -0.4280 -0.0066 +37481TIP3 H222507 7.911 5.587 20.271 -1.3136 -0.1539 -0.3676 +37482TIP3 OH222508 6.851 3.645 22.229 0.3956 -0.2352 0.1797 +37482TIP3 H122509 6.893 3.564 22.258 -0.6151 -1.0196 -0.4782 +37482TIP3 H222510 6.823 3.688 22.311 0.5227 -0.7779 0.5107 +37483TIP3 OH222511 6.124 3.452 21.996 0.5299 -0.0881 0.0164 +37483TIP3 H122512 6.190 3.420 22.057 0.2264 1.5287 1.2758 +37483TIP3 H222513 6.173 3.497 21.928 0.7692 0.8546 0.7946 +37484TIP3 OH222514 4.729 3.930 22.215 -0.2674 -0.3490 -0.3640 +37484TIP3 H122515 4.708 3.845 22.176 0.8173 -0.3594 -0.9615 +37484TIP3 H222516 4.661 3.989 22.182 0.8960 -0.2340 -2.7647 +37485TIP3 OH222517 4.035 0.065 21.652 0.5962 0.0656 -0.0609 +37485TIP3 H122518 4.087 0.134 21.693 0.6114 -0.0626 0.1383 +37485TIP3 H222519 4.096 0.022 21.592 0.1827 1.1861 -1.3170 +37486TIP3 OH222520 5.454 4.538 18.926 0.1486 -0.1868 -0.7354 +37486TIP3 H122521 5.542 4.520 18.893 0.0809 -0.4241 -0.7876 +37486TIP3 H222522 5.396 4.504 18.858 0.0182 1.3904 -1.4646 +37487TIP3 OH222523 3.418 0.278 1.157 0.4953 0.0403 0.3128 +37487TIP3 H122524 3.483 0.346 1.175 -1.1843 2.1309 -0.9553 +37487TIP3 H222525 3.404 0.235 1.241 0.2806 2.5573 1.6711 +37488TIP3 OH222526 0.659 2.261 19.998 0.0648 -0.5327 0.0614 +37488TIP3 H122527 0.708 2.280 20.078 -2.8305 -1.8227 2.3349 +37488TIP3 H222528 0.572 2.300 20.013 -2.0090 -4.4952 -0.4088 +37489TIP3 OH222529 11.536 9.823 1.213 -0.0298 0.1746 -0.2382 +37489TIP3 H122530 11.518 9.764 1.287 0.2055 0.9408 0.4430 +37489TIP3 H222531 11.476 9.794 1.144 -0.6702 -0.1801 0.4534 +37490TIP3 OH222532 0.989 6.671 21.109 -0.2384 -0.4354 -0.4792 +37490TIP3 H122533 0.903 6.640 21.137 -0.4745 0.5268 -0.0964 +37490TIP3 H222534 1.042 6.592 21.099 -0.7000 -0.9229 0.8529 +37491TIP3 OH222535 9.070 1.488 21.988 0.0926 0.2453 0.3213 +37491TIP3 H122536 8.974 1.491 21.992 0.0500 -1.0907 0.8668 +37491TIP3 H222537 9.096 1.579 21.973 -1.2098 0.7984 1.1722 +37492TIP3 OH222538 7.518 3.649 22.231 0.7227 0.1620 0.0286 +37492TIP3 H122539 7.539 3.574 22.174 -0.4241 -0.1388 -0.0137 +37492TIP3 H222540 7.458 3.613 22.296 -0.2321 1.1606 -0.2891 +37493TIP3 OH222541 3.395 9.762 20.210 0.1355 0.3197 -0.0222 +37493TIP3 H122542 3.476 9.719 20.182 -1.1172 -1.8069 -0.5860 +37493TIP3 H222543 3.403 9.852 20.178 2.0291 0.0066 -0.5335 +37494TIP3 OH222544 6.468 9.238 19.722 -0.3658 0.3511 0.1833 +37494TIP3 H122545 6.458 9.193 19.638 -0.5769 0.8433 -0.0607 +37494TIP3 H222546 6.503 9.171 19.781 -0.7337 -0.1523 -0.1543 +37495TIP3 OH222547 4.770 8.208 0.286 -0.3095 0.2751 1.2112 +37495TIP3 H122548 4.831 8.257 0.341 2.6209 1.7118 -2.8181 +37495TIP3 H222549 4.734 8.274 0.227 -2.7268 -1.2600 0.8303 +37496TIP3 OH222550 6.432 10.763 18.479 -0.2354 -0.1292 0.0484 +37496TIP3 H122551 6.499 10.757 18.548 1.3328 -1.6466 -1.4961 +37496TIP3 H222552 6.449 10.848 18.437 -0.1577 0.0902 0.5129 +37497TIP3 OH222553 4.612 0.562 2.561 0.0732 -0.0342 0.5988 +37497TIP3 H122554 4.531 0.608 2.584 -0.1935 -0.5236 0.6631 +37497TIP3 H222555 4.623 0.498 2.631 0.5896 0.1146 0.6578 +37498TIP3 OH222556 7.336 1.590 20.722 0.4825 0.0896 -0.1839 +37498TIP3 H122557 7.366 1.625 20.638 0.2793 -1.1899 -0.8154 +37498TIP3 H222558 7.365 1.654 20.787 -0.3999 1.7020 -1.3396 +37499TIP3 OH222559 8.839 3.838 2.028 -0.3765 -0.0258 0.1946 +37499TIP3 H122560 8.758 3.872 1.990 -0.1083 -0.7225 -1.0612 +37499TIP3 H222561 8.883 3.915 2.063 -1.1393 0.4887 0.0572 +37500TIP3 OH222562 6.385 2.070 3.115 0.2291 -0.5869 1.0756 +37500TIP3 H122563 6.460 2.076 3.056 -0.1242 -0.9403 0.5858 +37500TIP3 H222564 6.416 2.017 3.188 1.0767 0.9005 1.8596 +37501TIP3 OH222565 5.825 5.949 3.219 -0.0105 0.1987 -0.3120 +37501TIP3 H122566 5.848 5.921 3.307 -0.0876 -1.5485 -0.7976 +37501TIP3 H222567 5.864 5.883 3.162 0.3541 1.4949 -1.6187 +37502TIP3 OH222568 8.436 4.286 0.244 -0.0774 -0.8424 -0.0985 +37502TIP3 H122569 8.360 4.230 0.259 -1.1484 0.2134 -1.3504 +37502TIP3 H222570 8.405 4.353 0.183 1.1631 1.0991 1.2981 +37503TIP3 OH222571 2.333 4.535 2.832 -0.3034 -0.3960 -0.0349 +37503TIP3 H122572 2.329 4.630 2.822 0.2135 -0.2882 0.7022 +37503TIP3 H222573 2.365 4.502 2.748 0.8440 0.1969 0.1566 +37504TIP3 OH222574 8.360 3.330 19.258 -0.2149 0.6322 0.1852 +37504TIP3 H122575 8.399 3.323 19.171 2.7120 1.6068 1.3024 +37504TIP3 H222576 8.405 3.262 19.310 -1.9108 0.0597 0.9789 +37505TIP3 OH222577 5.981 0.045 3.526 0.2922 0.6283 -0.5225 +37505TIP3 H122578 5.994 0.011 3.615 2.7873 -0.3859 -1.1986 +37505TIP3 H222579 5.887 0.065 3.522 -0.0689 -0.1660 2.0240 +37506TIP3 OH222580 5.228 7.259 19.933 0.7165 -0.1869 -0.1505 +37506TIP3 H122581 5.268 7.274 20.019 1.5703 0.2137 -0.5970 +37506TIP3 H222582 5.248 7.167 19.914 -0.2305 -0.5269 0.4481 +37507TIP3 OH222583 10.255 7.976 1.829 0.4985 0.5957 -0.6240 +37507TIP3 H122584 10.207 8.054 1.800 -2.4859 -0.6967 0.4441 +37507TIP3 H222585 10.243 7.913 1.758 0.3379 0.1526 -0.2066 +37508TIP3 OH222586 11.583 3.619 20.336 0.2212 -0.5087 0.0551 +37508TIP3 H122587 11.613 3.549 20.394 -0.2023 1.0312 2.2578 +37508TIP3 H222588 11.488 3.619 20.346 0.2283 0.4599 0.2144 +37509TIP3 OH222589 3.848 5.627 2.205 -0.0873 -0.4385 -0.3885 +37509TIP3 H122590 3.859 5.552 2.146 -0.2018 -1.1092 0.4273 +37509TIP3 H222591 3.916 5.688 2.179 -1.4673 0.2616 -2.6676 +37510TIP3 OH222592 6.457 4.697 20.896 0.1416 0.0994 0.0676 +37510TIP3 H122593 6.493 4.628 20.951 -0.9115 0.1374 0.8395 +37510TIP3 H222594 6.524 4.714 20.830 1.7907 0.5837 1.7925 +37511TIP3 OH222595 8.841 8.142 21.843 0.2091 0.0867 -0.2464 +37511TIP3 H122596 8.889 8.173 21.766 0.1899 1.0389 0.1127 +37511TIP3 H222597 8.850 8.047 21.840 1.9059 0.2238 -0.3310 +37512TIP3 OH222598 5.133 4.569 22.193 -0.3936 0.3663 -0.8869 +37512TIP3 H122599 5.224 4.598 22.194 -0.0280 -0.7500 -0.5793 +37512TIP3 H222600 5.117 4.541 22.103 -0.0963 -0.4282 -0.7015 +37513TIP3 OH222601 3.984 3.441 0.757 0.7329 0.4999 0.4299 +37513TIP3 H122602 3.924 3.501 0.801 -0.3060 -0.7818 0.8082 +37513TIP3 H222603 3.952 3.437 0.667 0.0292 -0.4212 0.7058 +37514TIP3 OH222604 8.849 8.504 21.132 0.4843 -0.2328 -0.5172 +37514TIP3 H122605 8.932 8.472 21.096 0.0932 -1.5941 -0.2746 +37514TIP3 H222606 8.787 8.494 21.060 0.3839 0.0948 -0.4733 +37515TIP3 OH222607 5.575 4.051 21.008 0.5935 0.6366 -0.2943 +37515TIP3 H122608 5.552 4.043 21.101 0.1936 2.1463 -0.2390 +37515TIP3 H222609 5.563 3.963 20.973 2.5618 -0.4374 1.4584 +37516TIP3 OH222610 6.832 1.515 19.898 -0.1752 -0.1988 -0.3116 +37516TIP3 H122611 6.780 1.435 19.900 -1.0613 0.3296 -1.3225 +37516TIP3 H222612 6.922 1.484 19.907 -0.6223 -1.1278 1.4059 +37517TIP3 OH222613 10.556 7.321 20.624 0.2222 0.2058 -0.4500 +37517TIP3 H122614 10.529 7.358 20.540 1.7614 0.7830 -0.7172 +37517TIP3 H222615 10.495 7.248 20.638 0.0719 -0.0443 -2.1714 +37518TIP3 OH222616 11.211 7.882 21.182 -0.0044 0.1787 -0.2250 +37518TIP3 H122617 11.126 7.850 21.211 0.3023 0.0077 0.5142 +37518TIP3 H222618 11.241 7.818 21.118 0.9266 -1.4800 1.7446 +37519TIP3 OH222619 10.104 0.675 18.881 0.0365 0.1522 0.0129 +37519TIP3 H122620 10.069 0.762 18.863 0.7369 0.6695 0.9796 +37519TIP3 H222621 10.102 0.629 18.797 2.2842 2.0723 -1.2247 +37520TIP3 OH222622 8.545 11.116 20.170 0.2757 0.3628 -0.1725 +37520TIP3 H122623 8.637 11.139 20.176 0.6392 -0.7146 -1.1683 +37520TIP3 H222624 8.503 11.193 20.132 0.3870 1.6051 2.0466 +37521TIP3 OH222625 0.781 4.896 20.104 -0.9184 -0.0391 -0.4233 +37521TIP3 H122626 0.817 4.812 20.133 -2.8464 -0.3200 1.3404 +37521TIP3 H222627 0.812 4.905 20.013 0.0121 -2.2292 -0.3858 +37522TIP3 OH222628 2.137 1.963 19.599 0.2927 0.6657 0.1219 +37522TIP3 H122629 2.054 1.928 19.569 0.8290 -0.5382 -0.0334 +37522TIP3 H222630 2.115 2.017 19.674 -0.7627 1.4751 -0.7556 +37523TIP3 OH222631 10.600 6.281 3.378 -0.1672 0.0416 -0.8502 +37523TIP3 H122632 10.659 6.305 3.450 0.8476 1.0963 -1.9815 +37523TIP3 H222633 10.569 6.364 3.344 0.1964 -0.3747 -2.2805 +37524TIP3 OH222634 9.971 4.126 19.344 -0.4119 0.0233 -0.3830 +37524TIP3 H122635 9.918 4.131 19.264 0.6310 -1.2724 -1.1959 +37524TIP3 H222636 10.046 4.184 19.326 1.8140 -3.0451 -2.0234 +37525TIP3 OH222637 0.590 3.095 21.941 -0.0942 0.1029 0.0736 +37525TIP3 H122638 0.601 3.189 21.933 -0.2533 0.2045 0.8915 +37525TIP3 H222639 0.588 3.062 21.851 -4.8691 1.4344 -0.5996 +37526TIP3 OH222640 3.061 1.516 0.025 -0.1957 0.1791 0.2799 +37526TIP3 H122641 3.086 1.427 0.048 -0.9397 -0.2327 -0.4473 +37526TIP3 H222642 3.144 1.561 0.011 0.2051 -0.1832 1.4079 +37527TIP3 OH222643 1.747 3.278 20.854 0.5210 0.4475 0.5291 +37527TIP3 H122644 1.839 3.258 20.871 0.9527 1.6055 -0.3278 +37527TIP3 H222645 1.749 3.351 20.791 -0.9782 0.4223 0.4134 +37528TIP3 OH222646 9.604 2.164 22.345 -0.2985 0.4665 -0.2361 +37528TIP3 H122647 9.686 2.116 22.347 0.1201 1.1196 2.6558 +37528TIP3 H222648 9.608 2.214 22.264 2.7034 1.3000 0.2982 +37529TIP3 OH222649 10.355 5.017 21.190 0.4241 1.1186 -0.4872 +37529TIP3 H122650 10.293 5.089 21.176 1.0407 1.4923 -1.3599 +37529TIP3 H222651 10.368 5.014 21.285 -1.1531 0.8374 -0.2459 +37530TIP3 OH222652 9.895 10.917 21.039 -0.8322 -0.3091 -0.7344 +37530TIP3 H122653 9.899 11.012 21.025 0.9514 -0.3283 -0.5956 +37530TIP3 H222654 9.973 10.883 20.996 -1.5067 -1.7454 -0.8714 +37531TIP3 OH222655 10.852 1.424 19.094 -0.0425 0.7424 0.0148 +37531TIP3 H122656 10.803 1.347 19.123 -3.1799 2.1851 -0.9183 +37531TIP3 H222657 10.854 1.416 18.998 -0.3915 1.7726 -0.0882 +37532TIP3 OH222658 3.075 0.843 21.001 0.0124 -0.3862 -0.8718 +37532TIP3 H122659 3.006 0.823 21.064 -0.0713 -0.4147 -0.9721 +37532TIP3 H222660 3.029 0.861 20.919 0.0573 0.6823 -0.6750 +37533TIP3 OH222661 8.508 8.065 19.346 0.0120 -0.0269 -0.1274 +37533TIP3 H122662 8.461 8.141 19.380 1.2599 0.7209 0.0035 +37533TIP3 H222663 8.521 8.008 19.422 -0.9785 -0.4251 -0.2400 +37534TIP3 OH222664 7.385 2.850 19.910 0.8157 -0.6204 0.3256 +37534TIP3 H122665 7.379 2.861 20.005 -0.9505 2.0716 0.0106 +37534TIP3 H222666 7.301 2.813 19.885 0.5520 0.4209 -0.3634 +37535TIP3 OH222667 4.406 7.356 22.505 -0.2940 -0.7032 0.0774 +37535TIP3 H122668 4.424 7.356 22.411 0.7782 -1.2795 0.2587 +37535TIP3 H222669 4.483 7.397 22.544 -1.0483 0.1785 0.6675 +37536TIP3 OH222670 1.580 9.197 20.074 -0.5278 0.4214 0.1280 +37536TIP3 H122671 1.599 9.117 20.123 0.6451 -0.5265 -1.7380 +37536TIP3 H222672 1.495 9.182 20.033 0.3938 -0.6102 -1.5097 +37537TIP3 OH222673 8.458 9.325 18.190 0.0936 0.0747 0.3266 +37537TIP3 H122674 8.429 9.413 18.214 0.0760 0.0922 0.2453 +37537TIP3 H222675 8.378 9.274 18.183 -0.1952 0.7607 -2.4986 +37538TIP3 OH222676 0.878 10.417 1.161 0.2816 0.5433 -0.4667 +37538TIP3 H122677 0.904 10.509 1.157 2.0939 0.2323 1.8012 +37538TIP3 H222678 0.929 10.374 1.092 0.6730 1.0056 -0.4669 +37539TIP3 OH222679 5.288 3.431 2.942 -0.2643 -0.5803 0.4353 +37539TIP3 H122680 5.261 3.378 3.016 -1.4995 1.3529 1.4607 +37539TIP3 H222681 5.210 3.439 2.888 -0.2096 0.4611 0.4891 +37540TIP3 OH222682 8.739 8.021 1.852 -0.0767 0.3028 0.2654 +37540TIP3 H122683 8.671 8.056 1.794 -2.6985 0.9034 3.3794 +37540TIP3 H222684 8.786 8.099 1.883 -0.5023 0.2983 0.9550 +37541TIP3 OH222685 10.232 10.993 20.535 0.2821 -0.1307 -0.1922 +37541TIP3 H122686 10.209 10.911 20.578 1.8533 -0.0662 0.8173 +37541TIP3 H222687 10.206 11.061 20.598 3.3938 -0.0653 1.1775 +37542TIP3 OH222688 3.619 6.703 20.169 -0.1694 0.5519 -0.2889 +37542TIP3 H122689 3.664 6.786 20.151 2.0724 -0.1141 1.6375 +37542TIP3 H222690 3.625 6.693 20.264 -0.1760 -1.9265 -0.4810 +37543TIP3 OH222691 7.231 9.144 18.859 -0.2137 0.1276 -0.2843 +37543TIP3 H122692 7.206 9.226 18.816 -1.0737 -0.7873 -1.6011 +37543TIP3 H222693 7.326 9.140 18.850 -0.0340 1.4825 0.7616 +37544TIP3 OH222694 4.580 8.057 1.074 0.0620 0.3566 0.1841 +37544TIP3 H122695 4.490 8.037 1.102 -0.2524 1.0474 -0.3053 +37544TIP3 H222696 4.613 8.117 1.141 0.4665 -0.5551 0.8210 +37545TIP3 OH222697 9.313 5.942 22.331 0.3987 0.1102 0.2945 +37545TIP3 H122698 9.331 5.901 22.416 1.0776 -0.0930 0.0616 +37545TIP3 H222699 9.392 5.992 22.311 0.7317 -0.7995 -0.7616 +37546TIP3 OH222700 8.170 4.199 2.962 -0.4545 -0.0237 0.2152 +37546TIP3 H122701 8.214 4.164 2.884 0.7005 -1.6243 1.5170 +37546TIP3 H222702 8.082 4.161 2.958 0.0599 -1.2785 0.4148 +37547TIP3 OH222703 11.321 10.692 0.361 0.4554 0.3915 0.1357 +37547TIP3 H122704 11.351 10.602 0.347 -0.5766 -0.0647 0.6933 +37547TIP3 H222705 11.308 10.698 0.456 1.1319 1.3452 0.1813 +37548TIP3 OH222706 11.284 3.709 21.858 0.1769 -0.5349 0.3370 +37548TIP3 H122707 11.217 3.709 21.790 0.5670 1.0005 -0.0908 +37548TIP3 H222708 11.357 3.659 21.821 0.4262 0.3781 -0.4532 +37549TIP3 OH222709 7.853 1.581 2.334 0.3967 -0.2296 0.1259 +37549TIP3 H122710 7.804 1.659 2.358 0.0692 -0.3763 -0.0444 +37549TIP3 H222711 7.825 1.562 2.244 0.3037 -0.6631 0.2412 +37550TIP3 OH222712 3.118 7.385 0.237 0.2551 -0.3390 -0.1765 +37550TIP3 H122713 3.207 7.408 0.212 1.2092 -2.3156 1.1945 +37550TIP3 H222714 3.081 7.344 0.159 0.4482 0.6611 -0.8121 +37551TIP3 OH222715 0.939 8.960 19.687 -0.3478 0.0257 -0.0268 +37551TIP3 H122716 1.013 9.005 19.728 -1.5941 1.2805 0.9286 +37551TIP3 H222717 0.932 9.000 19.601 -0.6480 0.7583 0.3329 +37552TIP3 OH222718 5.876 1.984 21.459 0.4368 0.5639 0.3574 +37552TIP3 H122719 5.943 2.002 21.525 0.4384 -2.6711 1.4536 +37552TIP3 H222720 5.846 1.896 21.481 -2.8556 1.1548 -1.2519 +37553TIP3 OH222721 7.482 2.543 1.027 -0.7562 0.0718 -0.3787 +37553TIP3 H122722 7.492 2.462 1.076 -0.7733 0.4660 0.2936 +37553TIP3 H222723 7.516 2.523 0.940 -0.2222 -0.4837 -0.0488 +37554TIP3 OH222724 0.626 3.003 19.898 -0.4584 -0.1868 0.2155 +37554TIP3 H122725 0.591 3.055 19.971 -0.9887 -2.3071 1.5483 +37554TIP3 H222726 0.692 2.947 19.938 -2.1013 -2.7855 -0.4700 +37555TIP3 OH222727 4.991 0.328 18.896 -0.3383 -0.3914 0.0856 +37555TIP3 H122728 5.037 0.303 18.816 1.4606 -0.0735 0.9678 +37555TIP3 H222729 4.903 0.353 18.867 0.7666 1.3267 -2.0351 +37556TIP3 OH222730 5.088 9.014 19.942 -0.1566 0.8651 -0.3561 +37556TIP3 H122731 5.044 8.958 20.006 1.1006 -0.9315 -0.9638 +37556TIP3 H222732 5.083 9.102 19.979 0.8984 -0.1462 2.4479 +37557TIP3 OH222733 3.699 9.731 19.752 0.1464 -0.2267 0.3144 +37557TIP3 H122734 3.683 9.822 19.775 0.4533 0.2795 -1.3395 +37557TIP3 H222735 3.613 9.691 19.748 -0.0451 0.1818 0.3398 +37558TIP3 OH222736 10.046 6.578 19.295 -0.5677 0.1700 0.0920 +37558TIP3 H122737 10.102 6.655 19.285 -0.1538 -0.1453 -0.0451 +37558TIP3 H222738 10.097 6.506 19.258 -1.6137 0.0993 -1.2961 +37559TIP3 OH222739 10.140 6.831 2.181 -0.1298 1.1779 -0.2793 +37559TIP3 H122740 10.213 6.793 2.230 1.0478 0.7451 -2.2739 +37559TIP3 H222741 10.065 6.776 2.202 0.7907 -0.1820 -0.4683 +37560TIP3 OH222742 6.819 5.167 20.757 0.3630 0.0951 -0.0639 +37560TIP3 H122743 6.789 5.250 20.794 0.2681 -0.2391 0.6239 +37560TIP3 H222744 6.888 5.192 20.695 -0.2995 0.7509 -0.5587 +37561TIP3 OH222745 7.223 4.928 20.724 0.7513 -0.0092 0.2298 +37561TIP3 H122746 7.164 4.881 20.664 1.5486 -2.1508 1.0542 +37561TIP3 H222747 7.166 4.955 20.796 -0.3966 3.2969 -1.6843 +37562TIP3 OH222748 3.682 4.964 0.351 -0.1059 -0.0336 0.0251 +37562TIP3 H122749 3.595 4.997 0.372 -0.4939 -2.4579 2.9321 +37562TIP3 H222750 3.665 4.882 0.305 0.7439 0.7735 -1.8226 +37563TIP3 OH222751 8.527 1.334 0.600 0.0138 0.2424 -0.2452 +37563TIP3 H122752 8.436 1.325 0.626 0.2651 0.1355 0.6260 +37563TIP3 H222753 8.527 1.316 0.506 -0.6008 -1.5636 0.0649 +37564TIP3 OH222754 3.123 10.117 0.376 0.1655 0.7208 -0.0032 +37564TIP3 H122755 3.179 10.185 0.413 -0.0106 2.6485 -2.9710 +37564TIP3 H222756 3.180 10.040 0.367 2.0621 2.2402 -1.7853 +37565TIP3 OH222757 4.381 5.235 3.789 0.4313 -0.6057 -0.2880 +37565TIP3 H122758 4.296 5.267 3.817 0.3757 -1.4498 0.5567 +37565TIP3 H222759 4.379 5.141 3.808 1.2351 -0.7974 -1.0524 +37566TIP3 OH222760 9.898 1.802 2.941 0.1099 -0.3805 0.2468 +37566TIP3 H122761 9.932 1.831 3.026 1.6983 -1.8194 0.1372 +37566TIP3 H222762 9.959 1.735 2.912 -1.8516 -1.7921 -0.8394 +37567TIP3 OH222763 9.482 2.919 1.279 -0.5989 0.2345 0.5810 +37567TIP3 H122764 9.440 2.990 1.328 1.6313 0.9838 1.5302 +37567TIP3 H222765 9.503 2.853 1.345 -0.5950 -0.2786 0.0747 +37568TIP3 OH222766 7.577 0.330 1.913 0.1139 0.0544 0.3347 +37568TIP3 H122767 7.655 0.281 1.938 1.6171 1.8704 -0.5159 +37568TIP3 H222768 7.564 0.308 1.821 1.0218 1.4443 -0.1580 +37569TIP3 OH222769 6.851 0.459 1.799 0.9431 0.2425 -0.2071 +37569TIP3 H122770 6.877 0.542 1.760 1.2344 0.3311 0.1762 +37569TIP3 H222771 6.767 0.438 1.756 0.9455 0.6498 -0.4171 +37570TIP3 OH222772 10.568 3.556 0.602 0.5433 0.5971 -0.0702 +37570TIP3 H122773 10.603 3.644 0.617 1.4168 0.2200 0.1325 +37570TIP3 H222774 10.632 3.497 0.642 -1.6911 -0.0383 2.9074 +37571TIP3 OH222775 0.995 2.525 20.108 -0.7503 0.4928 0.2539 +37571TIP3 H122776 1.060 2.536 20.178 -0.8621 0.5855 0.3424 +37571TIP3 H222777 1.023 2.587 20.041 0.8620 -1.3805 -0.9035 +37572TIP3 OH222778 7.093 5.244 1.960 0.0153 -0.6774 -0.0188 +37572TIP3 H122779 7.162 5.216 2.020 0.2844 1.1340 0.5820 +37572TIP3 H222780 7.131 5.232 1.873 0.4377 -1.3009 0.2466 +37573TIP3 OH222781 3.689 6.790 3.843 -0.2073 0.0912 -0.5775 +37573TIP3 H122782 3.783 6.784 3.856 -0.3401 -2.9417 -0.2013 +37573TIP3 H222783 3.676 6.764 3.751 -0.6687 0.7503 -0.7060 +37574TIP3 OH222784 11.318 4.763 2.152 -0.1035 0.1834 -0.1260 +37574TIP3 H122785 11.279 4.849 2.166 1.3371 1.2408 -2.1342 +37574TIP3 H222786 11.370 4.772 2.072 0.5050 -2.4255 -0.1347 +37575TIP3 OH222787 11.008 6.488 20.869 0.0116 0.2746 0.0621 +37575TIP3 H122788 11.061 6.494 20.790 0.7929 -2.2246 0.3090 +37575TIP3 H222789 11.067 6.511 20.940 -0.1922 0.7509 0.0836 +37576TIP3 OH222790 3.246 0.891 2.868 1.0019 -0.2160 -0.0168 +37576TIP3 H122791 3.227 0.798 2.879 -0.6657 0.0952 0.0145 +37576TIP3 H222792 3.306 0.912 2.940 -1.3325 -0.5492 2.1840 +37577TIP3 OH222793 2.509 1.948 19.765 -0.0192 0.6277 -0.1934 +37577TIP3 H122794 2.493 1.938 19.672 0.1988 2.0556 -0.4031 +37577TIP3 H222795 2.559 1.870 19.789 -0.5506 -0.0213 -1.1411 +37578TIP3 OH222796 0.352 4.353 20.151 0.1895 -0.3243 0.4095 +37578TIP3 H122797 0.379 4.429 20.100 0.7809 -1.7731 -1.5382 +37578TIP3 H222798 0.263 4.373 20.179 0.7039 1.4990 0.8378 +37579TIP3 OH222799 9.881 9.264 21.719 0.1697 0.9111 -0.1889 +37579TIP3 H122800 9.796 9.219 21.716 0.9683 -0.6733 -2.1911 +37579TIP3 H222801 9.894 9.295 21.629 1.9357 0.6277 -0.0598 +37580TIP3 OH222802 10.695 1.677 21.634 -0.4004 -0.7504 -0.1338 +37580TIP3 H122803 10.666 1.752 21.685 1.7318 0.5447 -0.6728 +37580TIP3 H222804 10.707 1.607 21.698 -1.2857 -0.2854 0.5509 +37581TIP3 OH222805 1.357 11.004 22.276 -0.6151 0.1591 -0.0293 +37581TIP3 H122806 1.272 11.043 22.259 -1.2716 -0.6302 1.2915 +37581TIP3 H222807 1.367 10.935 22.210 -1.5464 -0.5426 0.5481 +37582TIP3 OH222808 2.645 0.666 20.910 -0.0048 -0.6563 0.2694 +37582TIP3 H122809 2.616 0.729 20.844 -0.1646 -0.4050 0.5785 +37582TIP3 H222810 2.566 0.648 20.962 0.5759 0.7293 1.6997 +37583TIP3 OH222811 5.879 0.925 2.812 -0.1415 -0.3997 -0.3254 +37583TIP3 H122812 5.969 0.953 2.792 -0.8255 1.9913 -0.3831 +37583TIP3 H222813 5.871 0.937 2.907 -1.1373 2.0287 -0.6434 +37584TIP3 OH222814 7.534 7.189 3.399 0.8085 0.1892 0.0234 +37584TIP3 H122815 7.441 7.191 3.419 0.5379 -0.4768 -1.0701 +37584TIP3 H222816 7.540 7.219 3.308 1.4841 -1.1484 -0.4133 +37585TIP3 OH222817 0.637 9.043 20.172 0.4523 -0.3546 -0.0559 +37585TIP3 H122818 0.621 8.949 20.185 -2.7407 0.1445 0.3464 +37585TIP3 H222819 0.619 9.083 20.257 -0.5726 0.8430 -0.8021 +37586TIP3 OH222820 11.402 6.164 0.324 0.4683 1.4444 -0.1642 +37586TIP3 H122821 11.342 6.090 0.332 -1.2882 2.8664 0.3085 +37586TIP3 H222822 11.401 6.185 0.230 -0.8232 2.2680 0.0147 +37587TIP3 OH222823 0.087 2.758 0.511 -0.3080 -0.1199 -0.0793 +37587TIP3 H122824 0.003 2.800 0.528 -0.5749 -0.7377 0.1844 +37587TIP3 H222825 0.071 2.665 0.528 -0.2655 -0.6433 -2.5264 +37588TIP3 OH222826 1.851 0.577 21.501 0.4924 -0.0486 -0.2459 +37588TIP3 H122827 1.933 0.601 21.544 0.5656 0.4353 -0.6476 +37588TIP3 H222828 1.783 0.622 21.552 0.4638 -0.5095 0.1328 +37589TIP3 OH222829 1.320 0.114 21.829 -0.0283 0.5588 -0.3201 +37589TIP3 H122830 1.281 0.071 21.905 -1.2840 0.8478 -0.7849 +37589TIP3 H222831 1.401 0.065 21.814 -0.7768 -0.8206 -0.0378 +37590TIP3 OH222832 6.231 8.408 0.662 -0.2249 -0.1110 -0.2646 +37590TIP3 H122833 6.197 8.326 0.628 -2.9646 -0.0962 2.0785 +37590TIP3 H222834 6.207 8.474 0.597 1.1749 -0.9861 -1.7113 +37591TIP3 OH222835 9.606 10.109 3.490 -0.0072 0.7849 0.6579 +37591TIP3 H122836 9.697 10.127 3.513 0.6077 -1.8465 0.6337 +37591TIP3 H222837 9.587 10.024 3.531 -1.4675 -0.1918 -1.8101 +37592TIP3 OH222838 0.144 2.497 20.043 -0.2482 -0.5434 -0.3783 +37592TIP3 H122839 0.058 2.480 20.080 -0.7168 2.6306 0.3343 +37592TIP3 H222840 0.131 2.493 19.948 -1.9427 2.4162 -0.3894 +37593TIP3 OH222841 9.070 5.089 0.680 0.2517 0.7341 -0.0793 +37593TIP3 H122842 9.050 5.179 0.655 0.3708 1.6359 2.7631 +37593TIP3 H222843 9.165 5.088 0.692 0.1520 0.4712 0.7310 +37594TIP3 OH222844 3.711 5.166 21.127 -0.3558 -0.3072 -0.4023 +37594TIP3 H122845 3.782 5.213 21.083 -0.8937 0.1918 -0.7557 +37594TIP3 H222846 3.657 5.235 21.166 -1.2253 -0.6195 -1.0347 +37595TIP3 OH222847 4.058 5.348 2.174 -0.1920 0.3228 -0.2479 +37595TIP3 H122848 4.012 5.372 2.094 1.3919 0.0743 -1.2783 +37595TIP3 H222849 4.064 5.430 2.223 0.3726 0.8732 -1.2105 +37596TIP3 OH222850 6.131 0.032 20.739 0.2764 -0.0415 -0.1545 +37596TIP3 H122851 6.083 0.100 20.787 1.8379 1.4616 -0.6269 +37596TIP3 H222852 6.087 -0.050 20.763 -0.1724 0.8475 2.3186 +37597TIP3 OH222853 2.341 1.554 22.310 0.1469 -0.3743 0.2239 +37597TIP3 H122854 2.340 1.516 22.398 0.2108 1.5259 1.1030 +37597TIP3 H222855 2.369 1.644 22.323 -0.2210 0.0745 -1.7175 +37598TIP3 OH222856 7.595 2.241 0.273 0.2268 -0.5236 -0.4787 +37598TIP3 H122857 7.651 2.179 0.319 0.3545 -0.5974 -0.7326 +37598TIP3 H222858 7.628 2.327 0.299 -0.5325 -0.5361 0.6024 +37599TIP3 OH222859 1.463 7.166 22.283 -0.3637 0.4137 -0.0560 +37599TIP3 H122860 1.385 7.193 22.236 -0.0715 -1.0256 -1.4459 +37599TIP3 H222861 1.478 7.075 22.256 -0.7461 -0.9233 3.5954 +37600TIP3 OH222862 0.757 10.269 21.839 0.1483 0.6739 -0.1284 +37600TIP3 H122863 0.780 10.296 21.750 1.0178 -1.1291 -0.5172 +37600TIP3 H222864 0.783 10.342 21.895 1.6008 1.0005 -1.1648 +37601TIP3 OH222865 4.572 5.478 20.095 -0.1447 0.2708 0.0739 +37601TIP3 H122866 4.658 5.462 20.134 -0.2479 -0.2054 0.1076 +37601TIP3 H222867 4.585 5.554 20.038 0.3068 0.1780 0.0544 +37602TIP3 OH222868 0.787 8.729 19.136 -0.5376 -0.0791 0.0926 +37602TIP3 H122869 0.831 8.708 19.053 -0.2233 0.0961 0.2112 +37602TIP3 H222870 0.726 8.799 19.113 -0.6317 -0.2045 -0.0397 +37603TIP3 OH222871 10.759 1.915 0.791 -0.0811 -0.1649 0.2493 +37603TIP3 H122872 10.739 1.861 0.867 0.1525 -0.3841 0.1554 +37603TIP3 H222873 10.823 1.979 0.823 0.3648 -0.5440 0.1281 +37604TIP3 OH222874 10.212 7.248 21.928 -0.0565 -0.0889 0.4626 +37604TIP3 H122875 10.231 7.242 22.022 -0.1878 1.2538 0.5872 +37604TIP3 H222876 10.292 7.284 21.890 0.6734 -2.2675 -0.2402 +37605TIP3 OH222877 8.111 4.151 20.573 -0.1634 -0.7923 -0.4277 +37605TIP3 H122878 8.128 4.245 20.563 0.0816 -0.6605 1.0161 +37605TIP3 H222879 8.023 4.147 20.610 0.6666 -0.9975 1.6301 +37606TIP3 OH222880 1.148 6.622 18.646 -0.0179 -0.2208 -0.3316 +37606TIP3 H122881 1.130 6.568 18.570 -2.6197 -3.2751 2.2063 +37606TIP3 H222882 1.220 6.577 18.691 0.7345 0.9276 -0.3296 +37607TIP3 OH222883 8.078 1.931 21.048 0.7161 -0.1946 0.4813 +37607TIP3 H122884 7.987 1.957 21.061 -0.7939 -2.5997 -3.3334 +37607TIP3 H222885 8.088 1.851 21.100 0.1002 -0.7676 -0.2607 +37608TIP3 OH222886 6.602 6.045 19.402 0.1186 0.0222 -0.1476 +37608TIP3 H122887 6.659 6.022 19.475 -0.6724 -0.8404 0.2168 +37608TIP3 H222888 6.536 5.976 19.400 -1.0239 1.0818 -0.4439 +37609TIP3 OH222889 0.775 9.252 22.081 0.1352 -0.0844 0.1033 +37609TIP3 H122890 0.794 9.239 22.174 1.7057 0.5760 -0.0939 +37609TIP3 H222891 0.749 9.344 22.074 1.3053 0.2311 -0.2790 +37610TIP3 OH222892 8.392 3.032 20.270 -0.1419 0.3314 -0.0785 +37610TIP3 H122893 8.415 2.940 20.258 -0.5066 0.1661 0.4684 +37610TIP3 H222894 8.340 3.034 20.350 1.9889 1.3456 1.4012 +37611TIP3 OH222895 0.541 3.350 1.036 -0.0749 -0.1347 0.5162 +37611TIP3 H122896 0.626 3.317 1.065 0.3202 0.2480 -0.1650 +37611TIP3 H222897 0.562 3.425 0.981 -0.7385 -1.1197 -1.1824 +37612TIP3 OH222898 2.228 5.643 21.991 -0.2995 -0.1430 0.3676 +37612TIP3 H122899 2.264 5.709 21.932 2.0893 -3.1718 -1.8887 +37612TIP3 H222900 2.290 5.639 22.064 -0.9718 0.6898 1.0063 +37613TIP3 OH222901 11.134 9.575 0.427 -0.4076 -0.1315 -0.2581 +37613TIP3 H122902 11.057 9.554 0.375 0.0902 2.3268 -2.2027 +37613TIP3 H222903 11.167 9.491 0.457 -1.3342 -1.6218 -3.1144 +37614TIP3 OH222904 7.973 3.670 19.296 0.1831 -0.2932 -0.5302 +37614TIP3 H122905 8.050 3.616 19.314 -0.2659 -1.1542 -1.1286 +37614TIP3 H222906 7.919 3.661 19.375 -0.6696 -2.1152 -1.2808 +37615TIP3 OH222907 3.925 7.820 21.053 0.1588 0.0810 -0.4544 +37615TIP3 H122908 3.929 7.842 20.960 -0.8418 0.1751 -0.4916 +37615TIP3 H222909 3.842 7.858 21.083 0.4180 -0.0371 0.4544 +37616TIP3 OH222910 0.897 11.140 1.091 -1.0639 0.2217 0.1074 +37616TIP3 H122911 0.984 11.112 1.061 -0.0614 1.1601 1.9665 +37616TIP3 H222912 0.862 11.191 1.019 -0.2485 -0.5229 -0.8423 +37617TIP3 OH222913 5.363 10.958 0.977 0.5730 0.3825 -0.5179 +37617TIP3 H122914 5.357 10.912 1.061 -1.1214 0.1076 -0.7509 +37617TIP3 H222915 5.373 11.050 1.000 1.6321 0.1769 -0.0485 +37618TIP3 OH222916 9.104 1.458 22.272 0.9506 0.4087 -0.0956 +37618TIP3 H122917 9.080 1.448 22.179 1.4297 0.4395 -0.2233 +37618TIP3 H222918 9.170 1.391 22.287 0.1026 -0.3237 0.5131 +37619TIP3 OH222919 3.825 8.480 3.665 0.3979 0.2671 0.0915 +37619TIP3 H122920 3.860 8.410 3.609 0.9376 -0.6086 1.4593 +37619TIP3 H222921 3.777 8.433 3.734 -0.7444 1.3377 0.0431 +37620TIP3 OH222922 8.055 4.425 21.546 -0.1680 0.4670 -0.6280 +37620TIP3 H122923 8.090 4.349 21.500 0.8502 0.5534 -0.0224 +37620TIP3 H222924 8.014 4.478 21.477 -0.9223 -0.6337 -1.0411 +37621TIP3 OH222925 6.306 5.961 22.442 -0.0719 0.0988 0.4537 +37621TIP3 H122926 6.281 6.052 22.423 -0.2758 -0.0053 0.2322 +37621TIP3 H222927 6.293 5.952 22.537 0.8929 0.6012 0.6544 +37622TIP3 OH222928 8.519 2.653 0.906 -0.3737 0.4274 0.0260 +37622TIP3 H122929 8.508 2.736 0.860 -1.5953 0.4127 0.2733 +37622TIP3 H222930 8.594 2.612 0.862 0.0874 1.5272 -0.2701 +37623TIP3 OH222931 4.262 0.982 20.160 0.3619 -0.7608 -0.2304 +37623TIP3 H122932 4.268 1.077 20.144 0.9091 -0.8705 -0.7305 +37623TIP3 H222933 4.350 0.958 20.190 -0.2609 -0.8100 1.6720 +37624TIP3 OH222934 3.300 6.147 21.389 0.2905 -0.2220 0.7863 +37624TIP3 H122935 3.257 6.218 21.436 -1.2041 0.6071 -1.6359 +37624TIP3 H222936 3.229 6.106 21.339 2.0100 0.4183 -2.4557 +37625TIP3 OH222937 4.753 3.392 1.964 -0.2092 0.0446 -0.0141 +37625TIP3 H122938 4.783 3.302 1.978 0.1947 0.1985 0.1257 +37625TIP3 H222939 4.786 3.439 2.040 -0.9304 0.1919 0.2176 +37626TIP3 OH222940 9.583 6.124 22.300 -0.1571 -1.2682 -0.4294 +37626TIP3 H122941 9.548 6.186 22.364 -0.1921 -1.8460 0.1248 +37626TIP3 H222942 9.536 6.144 22.219 0.2985 -0.1425 -0.4312 +37627TIP3 OH222943 2.406 0.472 20.508 0.2480 -0.6009 -0.1299 +37627TIP3 H122944 2.442 0.415 20.576 0.4516 0.3302 0.5517 +37627TIP3 H222945 2.480 0.525 20.479 0.3184 -1.4115 -1.5441 +37628TIP3 OH222946 8.385 8.988 21.394 0.3606 -0.5608 -0.1858 +37628TIP3 H122947 8.309 8.940 21.361 0.2095 -0.4826 0.0425 +37628TIP3 H222948 8.406 9.051 21.324 -0.8226 0.5613 0.4355 +37629TIP3 OH222949 8.708 9.434 19.652 -0.2991 -0.3782 -0.1854 +37629TIP3 H122950 8.672 9.428 19.740 -0.3189 0.4184 -0.1392 +37629TIP3 H222951 8.689 9.523 19.623 -0.0506 -0.5442 -0.8909 +37630TIP3 OH222952 10.287 9.545 21.457 0.7503 0.2575 -0.0509 +37630TIP3 H122953 10.246 9.512 21.537 -1.3085 0.6838 -0.8783 +37630TIP3 H222954 10.315 9.466 21.410 0.4903 -0.0577 0.3202 +37631TIP3 OH222955 5.149 8.656 0.399 -0.0270 -0.1269 0.2725 +37631TIP3 H122956 5.222 8.716 0.413 0.0357 0.3570 -1.8031 +37631TIP3 H222957 5.079 8.691 0.453 0.2557 1.3939 -0.2924 +37632TIP3 OH222958 7.560 10.322 22.048 -0.1467 -1.0464 0.0944 +37632TIP3 H122959 7.562 10.317 22.143 -0.4175 2.8886 0.4832 +37632TIP3 H222960 7.651 10.335 22.022 -0.3801 2.0515 0.3825 +37633TIP3 OH222961 8.671 2.069 1.753 -0.7179 -0.2495 0.0323 +37633TIP3 H122962 8.670 2.100 1.843 -0.9888 0.1156 -0.0974 +37633TIP3 H222963 8.664 2.148 1.699 3.1403 -0.0344 -0.4399 +37634TIP3 OH222964 5.784 10.260 1.119 0.4508 -0.2981 0.2518 +37634TIP3 H122965 5.851 10.328 1.111 -1.3339 1.7339 1.6186 +37634TIP3 H222966 5.709 10.294 1.071 0.6273 -3.0823 -2.3476 +37635TIP3 OH222967 1.173 3.588 18.313 -0.4670 0.1922 -0.3057 +37635TIP3 H122968 1.117 3.666 18.313 -0.2147 0.3749 -0.2463 +37635TIP3 H222969 1.120 3.519 18.353 -0.3757 0.5586 0.4597 +37636TIP3 OH222970 9.401 5.705 1.601 0.0677 -0.7867 0.6013 +37636TIP3 H122971 9.383 5.669 1.688 -1.6459 -0.9327 0.2185 +37636TIP3 H222972 9.320 5.691 1.552 0.1013 1.5665 -0.2592 +37637TIP3 OH222973 6.462 8.525 1.349 -0.0062 -0.5511 -0.0720 +37637TIP3 H122974 6.444 8.432 1.334 1.5532 -1.1216 1.3241 +37637TIP3 H222975 6.382 8.558 1.390 -0.7905 -1.1172 -1.0917 +37638TIP3 OH222976 8.882 5.099 3.407 0.0354 -0.2573 -0.6860 +37638TIP3 H122977 8.877 5.066 3.317 -1.8072 1.2594 -1.2169 +37638TIP3 H222978 8.821 5.172 3.409 0.5766 0.2192 1.6352 +37639TIP3 OH222979 2.439 5.858 1.893 0.3060 -0.2663 0.4939 +37639TIP3 H122980 2.425 5.833 1.984 0.1048 -0.8233 0.3134 +37639TIP3 H222981 2.355 5.842 1.851 0.9679 -2.0687 -0.2469 +37640TIP3 OH222982 6.546 10.429 19.627 -0.1763 -0.3292 -0.2661 +37640TIP3 H122983 6.635 10.443 19.657 -0.3721 0.5322 -0.0526 +37640TIP3 H222984 6.544 10.338 19.598 0.5756 -0.5714 0.3975 +37641TIP3 OH222985 9.724 7.806 18.593 0.1508 -0.5630 0.2841 +37641TIP3 H122986 9.642 7.775 18.555 0.2923 -0.6325 0.0310 +37641TIP3 H222987 9.703 7.892 18.629 -0.2688 -0.9815 1.0742 +37642TIP3 OH222988 4.100 5.833 21.414 -0.2986 -0.3319 -0.0748 +37642TIP3 H122989 4.095 5.773 21.488 -0.7009 -0.4093 -0.1642 +37642TIP3 H222990 4.076 5.780 21.338 -2.1259 0.2784 0.0287 +37643TIP3 OH222991 0.634 9.459 18.733 0.8202 -0.0624 -0.4944 +37643TIP3 H122992 0.715 9.448 18.685 1.7445 1.4309 0.6458 +37643TIP3 H222993 0.583 9.523 18.683 1.5038 1.0036 0.1492 +37644TIP3 OH222994 1.280 5.105 19.574 0.4370 0.1849 0.3196 +37644TIP3 H122995 1.185 5.105 19.587 0.1242 -0.5027 -1.5895 +37644TIP3 H222996 1.303 5.197 19.563 -0.2832 0.2645 -0.7112 +37645TIP3 OH222997 9.339 10.457 0.553 0.3510 0.2329 -0.0901 +37645TIP3 H122998 9.309 10.391 0.616 1.3694 1.6172 1.9481 +37645TIP3 H222999 9.432 10.466 0.570 0.7175 0.4808 -2.0183 +37646TIP3 OH223000 9.164 9.439 1.759 -0.1966 0.2003 -0.3065 +37646TIP3 H123001 9.137 9.349 1.742 0.6745 -0.2181 0.4379 +37646TIP3 H223002 9.204 9.468 1.677 -3.0931 0.9584 -1.5615 +37647TIP3 OH223003 9.995 5.424 20.412 0.1900 -0.5192 0.3425 +37647TIP3 H123004 9.924 5.423 20.348 0.1269 -0.2985 0.4099 +37647TIP3 H223005 10.074 5.432 20.359 0.1754 -0.8985 0.2604 +37648TIP3 OH223006 6.386 2.390 1.119 -0.1325 0.1237 0.1161 +37648TIP3 H123007 6.378 2.294 1.115 0.1743 0.0854 0.3658 +37648TIP3 H223008 6.301 2.420 1.150 -0.0931 -0.1001 0.4458 +37649TIP3 OH223009 2.820 0.302 2.258 0.5525 -0.6666 0.7878 +37649TIP3 H123010 2.856 0.389 2.274 2.5991 -1.3370 0.1056 +37649TIP3 H223011 2.725 0.313 2.269 0.9205 1.1381 2.8915 +37650TIP3 OH223012 11.069 9.724 18.844 -0.0972 -0.1854 -0.1215 +37650TIP3 H123013 11.134 9.751 18.780 0.6396 -0.8792 0.3083 +37650TIP3 H223014 11.056 9.630 18.828 1.1373 -0.7105 1.5804 +37651TIP3 OH223015 2.117 3.826 22.458 -0.6853 0.3530 0.0692 +37651TIP3 H123016 2.038 3.793 22.415 -1.2057 1.0990 0.4468 +37651TIP3 H223017 2.108 3.800 22.550 0.2941 -0.9891 -0.1687 +37652TIP3 OH223018 8.791 8.888 20.791 -0.1336 0.1139 -0.6102 +37652TIP3 H123019 8.792 8.983 20.782 1.7050 0.1955 -0.0511 +37652TIP3 H223020 8.878 8.867 20.825 -0.0259 -1.8785 -1.9767 +37653TIP3 OH223021 6.722 5.418 20.811 -1.0501 0.5926 -0.1979 +37653TIP3 H123022 6.806 5.461 20.825 0.5032 -2.8189 2.1809 +37653TIP3 H223023 6.676 5.427 20.894 -2.0068 0.3125 -0.6841 +37654TIP3 OH223024 9.228 6.682 19.821 -0.2474 0.4510 0.1321 +37654TIP3 H123025 9.221 6.587 19.815 -1.2101 0.5652 -0.9322 +37654TIP3 H223026 9.193 6.704 19.907 0.5086 -0.1878 0.6151 +37655TIP3 OH223027 5.896 0.970 3.082 0.1126 0.2224 0.1109 +37655TIP3 H123028 5.972 1.027 3.097 -0.1410 0.4952 0.3869 +37655TIP3 H223029 5.913 0.893 3.136 -0.3625 0.8003 1.1024 +37656TIP3 OH223030 7.752 9.359 19.466 -0.0010 0.3760 0.0938 +37656TIP3 H123031 7.683 9.296 19.489 0.5664 -0.6232 -0.8673 +37656TIP3 H223032 7.817 9.350 19.535 0.5060 -0.7787 -0.5139 +37657TIP3 OH223033 3.179 7.932 4.106 -0.3458 -0.4158 0.2558 +37657TIP3 H123034 3.092 7.935 4.146 0.1400 -0.8121 1.3748 +37657TIP3 H223035 3.192 8.021 4.071 -0.3989 0.2623 1.8581 +37658TIP3 OH223036 10.839 0.373 21.152 0.4831 0.1354 0.4262 +37658TIP3 H123037 10.796 0.458 21.141 -2.2755 -1.1994 0.2553 +37658TIP3 H223038 10.769 0.309 21.144 2.1150 -2.1070 2.6284 +37659TIP3 OH223039 2.034 0.668 1.886 -0.3263 -0.2143 0.8587 +37659TIP3 H123040 2.000 0.717 1.811 -1.7898 0.2890 1.8082 +37659TIP3 H223041 2.115 0.714 1.909 1.2227 -1.5260 -1.5355 +37660TIP3 OH223042 3.994 2.310 20.262 0.6524 0.5185 0.2718 +37660TIP3 H123043 3.933 2.298 20.189 0.0709 0.1230 0.8055 +37660TIP3 H223044 3.949 2.269 20.337 1.3343 0.7169 0.7954 +37661TIP3 OH223045 3.118 4.150 19.467 0.1891 0.5776 0.0436 +37661TIP3 H123046 3.035 4.197 19.478 -0.4889 -0.6760 0.5200 +37661TIP3 H223047 3.100 4.086 19.397 0.4805 -0.2540 0.7059 +37662TIP3 OH223048 9.878 8.825 21.045 -0.2676 -0.2402 -0.3743 +37662TIP3 H123049 9.802 8.788 21.089 -0.2299 -1.0251 -0.9378 +37662TIP3 H223050 9.939 8.847 21.115 -0.0426 -1.8375 -0.0471 +37663TIP3 OH223051 0.364 9.677 19.948 0.1166 -0.4237 -0.1683 +37663TIP3 H123052 0.358 9.760 19.902 -1.5194 -0.8997 -0.8946 +37663TIP3 H223053 0.325 9.694 20.034 1.7551 0.0730 0.5104 +37664TIP3 OH223054 11.217 4.491 21.218 -0.1721 0.1577 0.4531 +37664TIP3 H123055 11.194 4.447 21.299 -1.7036 -1.8390 -0.9500 +37664TIP3 H223056 11.162 4.569 21.216 0.1918 0.4540 1.5002 +37665TIP3 OH223057 3.428 7.800 0.923 -0.2778 -0.3952 0.4814 +37665TIP3 H123058 3.360 7.794 0.856 -0.1424 -0.8070 0.3842 +37665TIP3 H223059 3.496 7.739 0.896 0.8463 1.1162 -0.2191 +37666TIP3 OH223060 5.725 3.139 0.051 0.3299 -0.0467 0.1204 +37666TIP3 H123061 5.775 3.146 -0.030 1.7900 1.3344 1.0712 +37666TIP3 H223062 5.787 3.103 0.115 -0.0779 1.0013 1.1496 +37667TIP3 OH223063 4.142 4.804 0.844 0.1193 -0.6289 -0.0326 +37667TIP3 H123064 4.215 4.751 0.814 -1.3272 -1.7142 -1.8530 +37667TIP3 H223065 4.100 4.836 0.764 0.2778 2.4522 0.9571 +37668TIP3 OH223066 6.055 3.865 20.785 -0.4143 0.4066 0.2414 +37668TIP3 H123067 5.996 3.833 20.716 -0.7053 1.0201 0.1962 +37668TIP3 H223068 6.135 3.889 20.738 0.0636 -0.8729 0.3671 +37669TIP3 OH223069 4.900 7.964 1.950 0.1079 -0.0652 0.0398 +37669TIP3 H123070 4.850 7.882 1.943 0.4605 -0.2008 -1.1163 +37669TIP3 H223071 4.871 8.003 2.033 -0.9812 -0.7563 0.0039 +37670TIP3 OH223072 7.342 5.854 18.231 0.0522 0.6734 -0.1908 +37670TIP3 H123073 7.331 5.919 18.300 -1.3200 0.3782 -0.1022 +37670TIP3 H223074 7.379 5.778 18.275 -1.5589 0.2072 0.4024 +37671TIP3 OH223075 11.000 10.811 20.854 -0.0904 -0.1511 -0.3125 +37671TIP3 H123076 11.067 10.848 20.797 -1.3502 1.5000 -0.7994 +37671TIP3 H223077 10.946 10.756 20.797 -1.4055 1.5730 -0.8060 +37672TIP3 OH223078 10.141 6.038 20.041 0.2908 0.5637 -0.3715 +37672TIP3 H123079 10.153 6.128 20.009 0.7209 0.1227 -1.4848 +37672TIP3 H223080 10.166 6.043 20.133 0.4973 1.5524 -0.4660 +37673TIP3 OH223081 1.683 8.275 19.373 0.0697 0.3791 0.2221 +37673TIP3 H123082 1.593 8.245 19.384 0.5414 -2.6258 -2.6527 +37673TIP3 H223083 1.674 8.362 19.334 -1.7663 -1.0699 -2.9115 +37674TIP3 OH223084 5.538 8.861 1.061 -0.1804 0.4804 0.4901 +37674TIP3 H123085 5.628 8.865 1.094 -0.4583 -0.0679 1.3328 +37674TIP3 H223086 5.547 8.866 0.965 0.7948 -0.4096 0.5240 +37675TIP3 OH223087 0.427 1.277 20.244 -1.2245 0.4533 -0.2140 +37675TIP3 H123088 0.469 1.292 20.160 -0.2229 1.4401 0.4286 +37675TIP3 H223089 0.441 1.184 20.262 0.0702 0.6001 -0.3631 +37676TIP3 OH223090 1.713 7.999 21.233 0.6668 -0.3600 -0.0614 +37676TIP3 H123091 1.711 8.052 21.153 -0.6946 -0.6688 -0.2685 +37676TIP3 H223092 1.676 8.055 21.300 2.0719 -0.0052 0.4429 +37677TIP3 OH223093 6.854 6.368 0.085 0.1052 0.2032 0.4033 +37677TIP3 H123094 6.846 6.404 -0.004 0.2919 1.1557 0.7618 +37677TIP3 H223095 6.933 6.410 0.120 0.8863 -1.2950 0.5065 +37678TIP3 OH223096 8.283 8.661 20.335 -0.3149 0.4842 -0.7629 +37678TIP3 H123097 8.309 8.624 20.250 0.2575 2.0823 -1.3163 +37678TIP3 H223098 8.238 8.589 20.379 1.5022 -1.1699 -1.4214 +37679TIP3 OH223099 6.388 3.856 21.743 0.5914 0.0306 0.0643 +37679TIP3 H123100 6.446 3.796 21.697 0.2064 0.9761 -1.7568 +37679TIP3 H223101 6.300 3.825 21.722 0.4021 -0.2087 1.1560 +37680TIP3 OH223102 6.897 0.149 22.226 0.5648 -0.1459 -0.4103 +37680TIP3 H123103 6.883 0.066 22.272 0.2317 0.3325 0.3697 +37680TIP3 H223104 6.884 0.128 22.134 3.0439 -1.5296 -0.5407 +37681TIP3 OH223105 10.263 3.832 21.443 -0.0028 0.3636 -0.4087 +37681TIP3 H123106 10.325 3.894 21.403 -0.9249 0.1633 -2.2931 +37681TIP3 H223107 10.177 3.866 21.418 -0.5362 -1.5674 -1.3937 +37682TIP3 OH223108 9.445 1.915 2.494 0.0065 0.2589 0.4361 +37682TIP3 H123109 9.496 1.834 2.485 0.8919 0.9121 -0.6885 +37682TIP3 H223110 9.381 1.911 2.424 -0.2043 0.3648 0.6226 +37683TIP3 OH223111 0.883 9.395 3.027 -0.8433 0.2212 0.3568 +37683TIP3 H123112 0.949 9.432 2.969 1.3553 -1.0168 1.9244 +37683TIP3 H223113 0.885 9.301 3.008 0.6147 -0.3530 2.9856 +37684TIP3 OH223114 1.345 6.520 20.383 -0.4583 -0.1308 -0.0957 +37684TIP3 H123115 1.256 6.498 20.411 -0.3386 -0.5927 -0.0808 +37684TIP3 H223116 1.389 6.547 20.464 -0.9596 1.4030 -0.2985 +37685TIP3 OH223117 2.085 3.838 3.488 0.3448 0.2940 -0.6520 +37685TIP3 H123118 2.073 3.927 3.520 0.5045 -0.0168 0.3036 +37685TIP3 H223119 1.998 3.810 3.461 0.2809 0.7101 -0.8802 +37686TIP3 OH223120 0.136 3.503 19.691 0.1626 0.0968 0.1230 +37686TIP3 H123121 0.110 3.416 19.720 1.5042 0.2397 1.9064 +37686TIP3 H223122 0.160 3.492 19.599 -1.1615 -1.0574 -0.1188 +37687TIP3 OH223123 8.162 8.998 0.322 0.0127 -0.0989 -0.2476 +37687TIP3 H123124 8.075 9.028 0.295 -0.8680 -1.3814 1.0125 +37687TIP3 H223125 8.189 9.061 0.390 -0.4900 -0.4054 0.2430 +37688TIP3 OH223126 11.312 8.466 21.182 -0.1239 0.0124 -0.0252 +37688TIP3 H123127 11.397 8.508 21.178 0.7920 -1.7406 0.1057 +37688TIP3 H223128 11.298 8.430 21.095 0.6570 -2.1899 0.6838 +37689TIP3 OH223129 6.324 6.087 1.011 0.2241 0.1050 0.0960 +37689TIP3 H123130 6.290 6.166 0.969 2.0889 0.7994 -0.2250 +37689TIP3 H223131 6.371 6.041 0.941 0.8407 -0.2534 0.7269 +37690TIP3 OH223132 4.697 0.162 0.550 0.0828 -0.1382 0.3060 +37690TIP3 H123133 4.690 0.253 0.521 0.8874 -0.1907 -0.0814 +37690TIP3 H223134 4.667 0.110 0.476 -3.2680 -0.1589 1.5247 +37691TIP3 OH223135 5.014 1.903 20.644 -0.4086 0.4655 -0.1374 +37691TIP3 H123136 5.001 1.936 20.555 0.8920 -0.4250 -0.6852 +37691TIP3 H223137 5.086 1.840 20.636 -0.0615 0.5962 1.6019 +37692TIP3 OH223138 0.496 3.330 18.943 -0.0156 0.3314 -0.6152 +37692TIP3 H123139 0.588 3.338 18.920 -0.0563 -1.5293 -1.6123 +37692TIP3 H223140 0.450 3.340 18.860 -0.8133 1.8773 -0.0464 +37693TIP3 OH223141 1.901 9.861 22.414 -0.1919 -0.6492 -0.1952 +37693TIP3 H123142 1.818 9.900 22.387 0.2335 -0.1291 -0.7815 +37693TIP3 H223143 1.887 9.766 22.403 -0.5334 -0.5356 -0.8238 +37694TIP3 OH223144 1.836 2.718 0.369 -0.4041 0.1239 -0.3149 +37694TIP3 H123145 1.855 2.773 0.445 1.9766 0.7288 -1.2515 +37694TIP3 H223146 1.893 2.753 0.300 -0.5853 -2.0374 -1.6307 +37695TIP3 OH223147 8.876 4.294 3.205 0.0026 -0.2565 -0.2929 +37695TIP3 H123148 8.848 4.208 3.173 0.1830 -0.0801 -0.9516 +37695TIP3 H223149 8.929 4.330 3.133 1.3510 -0.2993 0.6511 +37696TIP3 OH223150 2.860 5.605 21.835 -0.7363 -0.1759 -0.3736 +37696TIP3 H123151 2.817 5.676 21.788 -1.4712 0.6856 1.5075 +37696TIP3 H223152 2.790 5.546 21.859 -0.1487 -1.4991 -1.7647 +37697TIP3 OH223153 10.428 3.559 19.145 -0.1551 0.6446 0.2778 +37697TIP3 H123154 10.344 3.513 19.141 -1.0593 2.2518 -0.4800 +37697TIP3 H223155 10.493 3.493 19.123 -1.0534 -0.9618 2.1275 +37698TIP3 OH223156 9.337 10.500 21.213 -0.1013 -0.1122 0.0771 +37698TIP3 H123157 9.318 10.565 21.281 0.9296 -0.2504 0.5262 +37698TIP3 H223158 9.346 10.418 21.261 0.0671 -0.3153 -0.3034 +37699TIP3 OH223159 9.338 8.347 22.194 -0.3077 -0.1337 -0.1222 +37699TIP3 H123160 9.413 8.358 22.252 0.1797 -1.1947 -0.5185 +37699TIP3 H223161 9.262 8.349 22.252 -0.0699 1.8394 0.1846 +37700TIP3 OH223162 5.654 4.513 0.321 -0.1927 0.4021 0.5542 +37700TIP3 H123163 5.745 4.530 0.297 -0.3896 -0.0180 -0.5533 +37700TIP3 H223164 5.637 4.572 0.395 1.3519 -0.4155 1.6212 +37701TIP3 OH223165 11.417 8.523 22.241 -0.0208 0.7966 0.1049 +37701TIP3 H123166 11.404 8.430 22.223 -0.6221 0.6434 1.2187 +37701TIP3 H223167 11.496 8.546 22.192 1.5959 -0.9051 1.7206 +37702TIP3 OH223168 0.755 11.430 19.382 0.1135 0.0645 -0.0256 +37702TIP3 H123169 0.717 11.365 19.441 -0.8325 0.0277 -0.6611 +37702TIP3 H223170 0.843 11.397 19.363 1.1845 0.9600 2.7589 +37703TIP3 OH223171 4.122 5.538 20.275 0.2717 -1.2072 -0.1477 +37703TIP3 H123172 4.106 5.460 20.328 -1.7801 0.3861 1.7308 +37703TIP3 H223173 4.216 5.554 20.285 0.1721 -1.6646 2.0438 +37704TIP3 OH223174 8.908 5.282 2.673 0.6130 0.0302 0.3021 +37704TIP3 H123175 8.954 5.358 2.637 -0.8310 1.4478 1.3062 +37704TIP3 H223176 8.977 5.217 2.686 1.5657 0.3372 -2.5909 +37705TIP3 OH223177 8.230 1.667 1.864 -1.0236 0.8570 -0.2869 +37705TIP3 H123178 8.247 1.668 1.770 -0.9303 0.9887 -0.2690 +37705TIP3 H223179 8.310 1.632 1.903 -0.7838 1.4753 -0.2043 +37706TIP3 OH223180 2.085 2.304 2.612 -0.4423 0.5067 -0.2831 +37706TIP3 H123181 2.007 2.349 2.581 -0.2206 0.0098 -1.6497 +37706TIP3 H223182 2.118 2.258 2.535 -0.9610 -2.4485 1.1157 +37707TIP3 OH223183 2.079 5.306 22.476 -0.0302 0.3037 -0.0709 +37707TIP3 H123184 2.072 5.261 22.391 1.3215 -1.6054 0.7437 +37707TIP3 H223185 2.023 5.256 22.534 0.8134 0.1838 0.6612 +37708TIP3 OH223186 1.191 0.902 18.901 0.3447 -0.2046 0.0108 +37708TIP3 H123187 1.190 0.861 18.988 1.0689 1.2405 0.7356 +37708TIP3 H223188 1.264 0.861 18.856 -0.5173 -1.5389 -0.2468 +37709TIP3 OH223189 2.684 7.002 22.426 -0.1602 -0.6391 -0.3158 +37709TIP3 H123190 2.697 7.086 22.383 -1.0111 0.8434 2.1163 +37709TIP3 H223191 2.746 6.943 22.383 1.2650 1.5033 -1.3538 +37710TIP3 OH223192 4.545 8.028 19.823 0.2974 -0.1007 -0.8244 +37710TIP3 H123193 4.562 8.098 19.760 0.7826 -0.5233 -1.1760 +37710TIP3 H223194 4.462 8.051 19.864 0.6798 0.9192 -0.6065 +37711TIP3 OH223195 5.985 10.157 0.772 -0.0116 0.3452 -0.3040 +37711TIP3 H123196 6.009 10.241 0.733 -1.5683 1.0732 0.2646 +37711TIP3 H223197 5.944 10.179 0.856 0.5072 -1.0428 0.3573 +37712TIP3 OH223198 11.097 5.192 1.260 0.0256 -0.4578 -0.1431 +37712TIP3 H123199 11.080 5.133 1.187 -1.2093 -1.9658 1.2942 +37712TIP3 H223200 11.016 5.191 1.311 0.2352 1.9004 0.3653 +37713TIP3 OH223201 10.004 8.693 19.925 0.1950 0.0301 -0.2149 +37713TIP3 H123202 10.015 8.740 20.008 -1.1539 -1.0067 0.5993 +37713TIP3 H223203 10.035 8.754 19.858 2.0949 0.5860 1.0958 +37714TIP3 OH223204 9.956 8.015 0.820 -0.2326 -0.5760 0.2079 +37714TIP3 H123205 9.957 8.006 0.725 0.8939 -0.2940 0.1777 +37714TIP3 H223206 9.942 8.109 0.836 -1.3187 -0.7510 0.3434 +37715TIP3 OH223207 8.071 9.916 0.261 -0.2953 -0.2523 -0.0744 +37715TIP3 H123208 8.028 9.909 0.346 -1.6136 1.2868 -0.5708 +37715TIP3 H223209 8.162 9.940 0.282 -0.7298 0.6227 0.9067 +37716TIP3 OH223210 8.212 0.089 2.284 -0.5932 -0.5787 0.3614 +37716TIP3 H123211 8.250 0.101 2.371 0.5116 0.6339 -0.2544 +37716TIP3 H223212 8.270 0.027 2.240 -0.0470 0.2618 -0.1332 +37717TIP3 OH223213 2.103 3.423 20.707 0.3355 -0.2944 -0.5478 +37717TIP3 H123214 2.093 3.385 20.795 -0.6163 -1.0868 -0.9703 +37717TIP3 H223215 2.150 3.505 20.721 0.3849 -0.5157 0.6781 +37718TIP3 OH223216 2.990 0.178 19.592 -0.1379 -0.6949 0.1306 +37718TIP3 H123217 2.926 0.242 19.561 -0.8793 -1.5168 -0.0730 +37718TIP3 H223218 2.938 0.107 19.628 0.6805 0.1607 3.2451 +37719TIP3 OH223219 10.230 9.402 19.574 -0.1526 0.5359 -0.3373 +37719TIP3 H123220 10.297 9.356 19.524 1.5235 0.7856 1.5224 +37719TIP3 H223221 10.254 9.494 19.567 -1.0826 0.7501 -0.7268 +37720TIP3 OH223222 9.803 9.063 2.719 0.2044 -0.0313 -0.3649 +37720TIP3 H123223 9.711 9.075 2.698 0.3761 -0.0869 -1.1924 +37720TIP3 H223224 9.804 9.045 2.813 -0.8206 -2.0666 -0.6868 +37721TIP3 OH223225 8.457 4.997 2.723 0.2850 0.6666 -0.1459 +37721TIP3 H123226 8.418 5.082 2.701 0.7249 0.5437 -1.4837 +37721TIP3 H223227 8.545 5.001 2.688 0.6973 0.0603 0.7774 +37722TIP3 OH223228 4.142 7.031 0.251 -0.2174 -0.0793 0.2885 +37722TIP3 H123229 4.080 7.102 0.235 0.8059 0.9368 0.6297 +37722TIP3 H223230 4.168 7.043 0.343 1.5085 0.3979 -0.2246 +37723TIP3 OH223231 7.629 5.499 1.258 0.4819 -0.2924 -0.5810 +37723TIP3 H123232 7.542 5.473 1.227 0.0974 0.0743 0.1700 +37723TIP3 H223233 7.615 5.585 1.299 0.7709 -1.2206 1.5683 +37724TIP3 OH223234 8.289 4.242 21.718 -0.5228 0.6001 0.3487 +37724TIP3 H123235 8.355 4.179 21.688 -0.4031 1.1153 -0.5150 +37724TIP3 H223236 8.265 4.290 21.639 -0.3181 1.9118 1.0490 +37725TIP3 OH223237 4.737 4.151 1.754 -0.0603 0.0552 0.4306 +37725TIP3 H123238 4.739 4.218 1.823 0.8245 -0.3463 0.8065 +37725TIP3 H223239 4.648 4.118 1.755 -0.7675 1.7977 -0.3202 +37726TIP3 OH223240 8.836 6.508 0.059 0.1749 -0.0434 -0.0138 +37726TIP3 H123241 8.852 6.467 0.144 -2.1832 -0.2817 0.3904 +37726TIP3 H223242 8.921 6.508 0.015 1.2496 -0.7666 1.9640 +37727TIP3 OH223243 10.796 2.324 19.582 0.7714 0.2463 0.4137 +37727TIP3 H123244 10.806 2.229 19.580 1.9656 0.3593 -1.6562 +37727TIP3 H223245 10.704 2.339 19.558 1.1324 -0.3697 -1.5093 +37728TIP3 OH223246 3.015 5.943 21.716 -0.2135 0.7204 -0.1868 +37728TIP3 H123247 2.945 5.888 21.683 -0.0235 0.1382 0.3756 +37728TIP3 H223248 3.095 5.894 21.697 0.3047 2.4615 -3.1192 +37729TIP3 OH223249 6.373 5.129 21.500 -0.8711 0.1530 -0.0033 +37729TIP3 H123250 6.441 5.152 21.564 0.1857 -1.1472 -0.6077 +37729TIP3 H223251 6.311 5.075 21.550 -0.4283 -0.2632 0.1080 +37730TIP3 OH223252 8.931 2.266 20.975 -0.2295 0.0965 0.1506 +37730TIP3 H123253 8.882 2.187 20.997 -0.7434 0.5202 0.5793 +37730TIP3 H223254 8.993 2.238 20.908 -0.1167 -0.7549 0.5943 +37731TIP3 OH223255 1.491 7.544 18.360 -0.1445 -0.3894 0.2267 +37731TIP3 H123256 1.533 7.460 18.379 0.1167 -0.4463 -0.5699 +37731TIP3 H223257 1.399 7.530 18.386 -0.0059 -0.7576 0.5452 +37732TIP3 OH223258 2.248 6.849 3.044 0.2655 0.3840 0.2451 +37732TIP3 H123259 2.253 6.888 2.957 1.3626 0.5087 0.3479 +37732TIP3 H223260 2.214 6.918 3.100 -1.4083 0.0013 -0.2390 +37733TIP3 OH223261 5.981 4.904 21.698 0.4790 -0.2941 0.5015 +37733TIP3 H123262 5.920 4.918 21.625 -0.4609 1.1065 1.5085 +37733TIP3 H223263 5.942 4.951 21.772 1.5829 -1.3793 1.8307 +37734TIP3 OH223264 6.179 0.044 21.463 -0.0355 -1.0652 0.4854 +37734TIP3 H123265 6.116 0.005 21.402 0.4325 -0.7911 -0.1828 +37734TIP3 H223266 6.145 0.132 21.480 1.1426 -0.1629 -1.4268 +37735TIP3 OH223267 1.637 9.103 21.757 0.2730 0.0456 0.1961 +37735TIP3 H123268 1.701 9.058 21.701 0.5249 1.4825 -0.7154 +37735TIP3 H223269 1.555 9.094 21.710 0.5176 1.4088 -0.5256 +37736TIP3 OH223270 4.179 8.350 22.223 0.0204 -0.3951 -0.8065 +37736TIP3 H123271 4.268 8.328 22.197 0.6111 -0.4315 1.0857 +37736TIP3 H223272 4.137 8.266 22.241 0.9391 -0.3243 2.2435 +37737TIP3 OH223273 0.623 6.987 19.904 -0.0383 -0.5041 -0.5331 +37737TIP3 H123274 0.704 7.014 19.946 0.6940 -1.0689 -1.5360 +37737TIP3 H223275 0.600 6.905 19.948 -0.6945 0.2292 0.5242 +37738TIP3 OH223276 6.932 1.123 21.198 0.2361 -0.4287 -0.0834 +37738TIP3 H123277 6.966 1.187 21.261 -0.0602 -0.4601 0.1105 +37738TIP3 H223278 6.961 1.155 21.113 -0.9902 0.6676 -0.1158 +37739TIP3 OH223279 1.157 10.538 21.100 -0.2365 -0.4119 0.2219 +37739TIP3 H123280 1.130 10.599 21.031 -0.8714 -1.4646 -0.4916 +37739TIP3 H223281 1.248 10.518 21.078 0.5593 1.5331 1.4370 +37740TIP3 OH223282 5.304 5.423 22.370 -0.1659 0.6043 0.1348 +37740TIP3 H123283 5.233 5.424 22.305 -0.4059 1.8977 0.4005 +37740TIP3 H223284 5.336 5.333 22.368 -0.9132 0.3391 -0.9695 +37741TIP3 OH223285 7.972 9.836 20.881 0.0100 -0.1922 0.1120 +37741TIP3 H123286 7.982 9.896 20.807 -0.7493 0.1049 0.2394 +37741TIP3 H223287 7.951 9.892 20.955 -0.3114 -0.5762 0.3208 +37742TIP3 OH223288 6.625 6.758 1.892 0.2301 -0.2448 0.5133 +37742TIP3 H123289 6.654 6.676 1.931 1.3115 0.0004 0.2679 +37742TIP3 H223290 6.596 6.811 1.966 -2.3928 -1.5286 0.5124 +37743TIP3 OH223291 10.777 4.657 19.599 -0.0310 -0.0632 -0.0048 +37743TIP3 H123292 10.762 4.563 19.586 1.2455 -0.1931 -0.7926 +37743TIP3 H223293 10.839 4.661 19.672 0.0237 0.1588 -0.0660 +37744TIP3 OH223294 5.793 0.812 2.216 0.4198 0.5159 -0.1903 +37744TIP3 H123295 5.777 0.727 2.174 -1.9083 0.6255 0.3214 +37744TIP3 H223296 5.837 0.864 2.149 1.7645 -1.0343 -0.5555 +37745TIP3 OH223297 5.790 6.472 0.355 -0.2179 0.4961 0.1083 +37745TIP3 H123298 5.699 6.502 0.345 -0.7579 -1.3551 -0.9641 +37745TIP3 H223299 5.783 6.393 0.407 0.7874 0.3109 -0.0242 +37746TIP3 OH223300 8.210 3.604 19.619 -0.3367 -0.0362 0.2883 +37746TIP3 H123301 8.126 3.559 19.618 -0.1045 -0.6475 -2.8737 +37746TIP3 H223302 8.268 3.547 19.669 -0.8005 -1.8292 -1.1184 +37747TIP3 OH223303 9.204 1.074 20.169 0.5528 0.2125 -0.3839 +37747TIP3 H123304 9.170 1.142 20.226 -1.6874 -0.1945 -1.1194 +37747TIP3 H223305 9.227 1.119 20.088 3.7574 0.7946 0.6722 +37748TIP3 OH223306 10.504 11.348 3.200 0.1047 0.7209 -0.2340 +37748TIP3 H123307 10.418 11.324 3.235 1.1115 -1.6362 0.8366 +37748TIP3 H223308 10.531 11.422 3.255 -0.4775 0.3090 0.6423 +37749TIP3 OH223309 4.292 8.380 1.551 -0.1169 0.0266 -0.1884 +37749TIP3 H123310 4.244 8.458 1.579 -1.6168 -1.2414 0.9582 +37749TIP3 H223311 4.363 8.371 1.614 -1.0735 -0.5628 0.8324 +37750TIP3 OH223312 4.558 2.750 20.513 -0.2760 -0.0935 0.1913 +37750TIP3 H123313 4.595 2.788 20.433 0.9126 2.1839 1.7187 +37750TIP3 H223314 4.474 2.795 20.525 -0.3092 -0.2057 0.3828 +37751TIP3 OH223315 5.197 6.049 1.594 -0.0144 0.4522 0.3317 +37751TIP3 H123316 5.279 6.057 1.643 -0.1031 1.2466 0.3607 +37751TIP3 H223317 5.128 6.055 1.660 -0.0936 -0.8484 0.3848 +37752TIP3 OH223318 10.095 5.578 2.161 0.3259 0.1515 -0.0074 +37752TIP3 H123319 10.164 5.512 2.167 -0.3251 -0.4746 0.8646 +37752TIP3 H223320 10.093 5.618 2.248 0.3459 0.9466 -0.3674 +37753TIP3 OH223321 5.317 2.708 1.174 0.1783 0.3848 -0.4129 +37753TIP3 H123322 5.397 2.719 1.123 -0.2442 2.8806 -0.6670 +37753TIP3 H223323 5.265 2.646 1.124 2.2845 -2.1849 0.3052 +37754TIP3 OH223324 0.271 10.415 20.778 -0.3408 -0.4866 0.1581 +37754TIP3 H123325 0.270 10.391 20.870 -0.5051 1.9115 0.8339 +37754TIP3 H223326 0.205 10.484 20.770 0.4717 0.1497 -1.5075 +37755TIP3 OH223327 8.249 2.059 21.217 -0.5820 0.3580 0.4185 +37755TIP3 H123328 8.173 2.035 21.164 -0.0531 1.4597 -0.8681 +37755TIP3 H223329 8.324 2.046 21.160 -0.2015 4.6025 -0.3359 +37756TIP3 OH223330 4.211 8.820 21.393 -0.3068 0.2524 -0.4949 +37756TIP3 H123331 4.244 8.745 21.441 -1.0027 1.2500 1.6805 +37756TIP3 H223332 4.116 8.813 21.398 -0.4071 1.8914 0.8811 +37757TIP3 OH223333 2.196 2.083 0.780 -0.3473 0.5226 -0.0485 +37757TIP3 H123334 2.250 2.159 0.758 1.3335 -1.0708 -1.8361 +37757TIP3 H223335 2.244 2.040 0.851 -1.0158 0.8154 0.5956 +37758TIP3 OH223336 6.911 9.687 1.755 0.5532 -0.7063 0.1362 +37758TIP3 H123337 6.940 9.651 1.839 1.2612 -0.8961 -0.1875 +37758TIP3 H223338 6.872 9.612 1.710 -1.6860 -0.1989 1.0810 +37759TIP3 OH223339 11.371 10.527 1.195 -0.2534 -0.6399 0.6644 +37759TIP3 H123340 11.441 10.475 1.236 0.0890 0.2850 1.2911 +37759TIP3 H223341 11.334 10.578 1.267 -0.7504 -0.2071 0.1102 +37760TIP3 OH223342 6.447 0.754 18.562 0.2973 0.1771 0.0524 +37760TIP3 H123343 6.448 0.806 18.482 2.3332 -0.4222 -0.3732 +37760TIP3 H223344 6.496 0.807 18.625 1.2028 -0.6019 0.0186 +37761TIP3 OH223345 7.495 9.075 21.175 0.2113 0.2434 -0.4848 +37761TIP3 H123346 7.444 9.065 21.256 2.1559 2.1862 1.1184 +37761TIP3 H223347 7.561 9.006 21.180 0.6286 0.6604 -0.1442 +37762TIP3 OH223348 4.104 4.267 22.139 -0.3236 -0.4984 0.1394 +37762TIP3 H123349 4.130 4.180 22.108 -1.0731 -0.6149 -0.1807 +37762TIP3 H223350 4.180 4.322 22.119 -0.5754 -0.6732 -1.4548 +37763TIP3 OH223351 5.513 0.730 18.965 0.2762 0.2485 0.0452 +37763TIP3 H123352 5.514 0.804 18.903 0.4663 0.0843 -0.1479 +37763TIP3 H223353 5.440 0.749 19.023 0.5423 0.7734 0.2166 +37764TIP3 OH223354 9.117 2.351 0.105 0.4590 0.2484 0.1617 +37764TIP3 H123355 9.132 2.268 0.149 0.2379 -0.7615 -1.5645 +37764TIP3 H223356 9.170 2.414 0.154 0.7023 -0.9038 1.4505 +37765TIP3 OH223357 0.791 5.508 3.042 0.3765 -0.1379 0.1135 +37765TIP3 H123358 0.712 5.541 3.001 1.1670 0.9253 -0.6079 +37765TIP3 H223359 0.792 5.550 3.129 0.6659 0.6863 -0.2749 +37766TIP3 OH223360 1.431 1.669 22.193 1.0355 0.2920 -0.0223 +37766TIP3 H123361 1.426 1.732 22.120 -0.3843 1.5890 1.1203 +37766TIP3 H223362 1.507 1.615 22.172 2.0676 2.0952 -1.3049 +37767TIP3 OH223363 0.682 0.367 18.199 0.0154 -0.4545 0.1291 +37767TIP3 H123364 0.599 0.413 18.211 0.8222 0.6850 1.7521 +37767TIP3 H223365 0.657 0.281 18.165 -1.6135 0.7528 -1.9031 +37768TIP3 OH223366 0.176 10.737 21.941 -0.3774 -0.1158 -0.2555 +37768TIP3 H123367 0.240 10.792 21.896 -1.3508 1.0784 -0.2284 +37768TIP3 H223368 0.223 10.655 21.957 1.7630 1.3306 1.4590 +37769TIP3 OH223369 0.077 3.777 20.093 -0.2092 -0.7578 0.0487 +37769TIP3 H123370 0.058 3.746 20.004 0.1235 -0.6118 -0.0739 +37769TIP3 H223371 0.046 3.706 20.150 0.7983 -1.4435 -0.2404 +37770TIP3 OH223372 8.602 9.854 3.562 0.0567 -0.3470 -0.4131 +37770TIP3 H123373 8.551 9.777 3.535 0.5708 -1.2781 1.1486 +37770TIP3 H223374 8.689 9.840 3.525 -0.1632 0.0738 -1.1030 +37771TIP3 OH223375 7.934 8.729 18.887 0.2443 0.2702 0.1595 +37771TIP3 H123376 7.851 8.775 18.870 0.3106 0.7900 1.1479 +37771TIP3 H223377 8.001 8.790 18.857 0.3422 0.9779 1.7031 +37772TIP3 OH223378 9.811 8.308 20.899 0.2232 -0.1129 -0.0187 +37772TIP3 H123379 9.738 8.301 20.961 0.4957 -0.8920 0.2247 +37772TIP3 H223380 9.888 8.286 20.951 0.4516 -0.7961 -0.6381 +37773TIP3 OH223381 4.818 7.521 0.034 -0.1795 0.3881 -0.3506 +37773TIP3 H123382 4.743 7.569 0.067 0.8111 1.8103 -0.0656 +37773TIP3 H223383 4.828 7.447 0.094 0.1649 1.6138 1.1785 +37774TIP3 OH223384 2.187 0.221 21.014 0.0273 0.2607 -0.0370 +37774TIP3 H123385 2.232 0.291 20.968 0.8095 -0.3619 -0.2481 +37774TIP3 H223386 2.115 0.264 21.060 -0.2487 1.0138 -1.1455 +37775TIP3 OH223387 8.504 0.095 22.063 0.4829 -0.6217 -0.5834 +37775TIP3 H123388 8.467 0.017 22.104 0.1735 0.3357 1.0658 +37775TIP3 H223389 8.581 0.116 22.116 -0.0847 0.8126 -0.2838 +37776TIP3 OH223390 10.872 8.386 19.898 0.0706 -0.1264 0.2994 +37776TIP3 H123391 10.944 8.389 19.836 -0.0171 -3.2164 -0.1021 +37776TIP3 H223392 10.822 8.466 19.882 0.2871 -0.5802 -3.3691 +37777TIP3 OH223393 5.133 1.883 2.768 -0.0747 -0.4110 0.4576 +37777TIP3 H123394 5.155 1.894 2.861 0.3618 2.5376 0.1059 +37777TIP3 H223395 5.038 1.881 2.766 -0.1341 0.8826 0.9070 +37778TIP3 OH223396 9.382 2.854 20.182 -0.3421 0.0962 0.0395 +37778TIP3 H123397 9.404 2.761 20.177 0.6428 0.1876 2.0222 +37778TIP3 H223398 9.381 2.883 20.090 -1.0684 -1.9220 -0.6391 +37779TIP3 OH223399 3.347 3.312 20.538 0.7647 0.2742 -0.1531 +37779TIP3 H123400 3.312 3.267 20.462 -0.2059 0.2227 0.3079 +37779TIP3 H223401 3.419 3.257 20.568 -0.2719 -0.8937 0.2767 +37780TIP3 OH223402 2.914 6.554 1.276 -0.1463 -0.4787 -0.3746 +37780TIP3 H123403 2.982 6.536 1.341 -0.1640 -0.1615 -0.2681 +37780TIP3 H223404 2.924 6.646 1.255 -1.2760 -0.1329 0.5050 +37781TIP3 OH223405 6.836 9.593 19.605 -0.2424 -0.2162 -0.2276 +37781TIP3 H123406 6.808 9.629 19.521 1.4425 0.6074 -0.4840 +37781TIP3 H223407 6.846 9.669 19.662 -0.1487 -0.6436 0.3325 +37782TIP3 OH223408 2.530 4.949 21.618 0.4790 -0.5550 0.2503 +37782TIP3 H123409 2.481 4.975 21.540 2.1197 2.7733 0.1767 +37782TIP3 H223410 2.477 4.981 21.691 0.8085 -0.1558 0.3169 +37783TIP3 OH223411 0.505 4.994 1.336 0.6640 0.0243 0.6454 +37783TIP3 H123412 0.521 4.935 1.261 1.1036 -0.3934 1.0556 +37783TIP3 H223413 0.551 4.952 1.409 -0.0010 0.2777 1.2202 +37784TIP3 OH223414 2.045 2.500 0.469 0.2414 0.4339 -0.1737 +37784TIP3 H123415 2.078 2.422 0.423 0.1230 1.4795 -2.1242 +37784TIP3 H223416 1.950 2.487 0.471 0.3739 -0.6728 1.8822 +37785TIP3 OH223417 1.544 3.346 21.149 0.4071 0.0278 -0.2533 +37785TIP3 H123418 1.542 3.366 21.243 -2.4150 -0.1875 -0.1912 +37785TIP3 H223419 1.619 3.287 21.139 0.4623 -0.3667 1.9499 +37786TIP3 OH223420 9.794 1.689 22.062 -0.0204 -0.2216 0.7547 +37786TIP3 H123421 9.719 1.681 22.003 1.0971 -1.7951 -0.5683 +37786TIP3 H223422 9.814 1.782 22.065 -1.0092 0.0309 -0.1868 +37787TIP3 OH223423 10.368 5.093 0.278 -0.2027 -0.0361 0.1628 +37787TIP3 H123424 10.323 5.175 0.258 -1.0621 -0.3999 0.5775 +37787TIP3 H223425 10.316 5.026 0.234 0.1164 -0.4269 0.3787 +37788TIP3 OH223426 3.689 8.852 21.480 0.0144 0.5448 -0.2407 +37788TIP3 H123427 3.619 8.801 21.440 -0.2055 1.1315 -0.5996 +37788TIP3 H223428 3.664 8.943 21.467 0.5795 0.7519 0.0948 +37789TIP3 OH223429 2.157 10.985 21.205 -0.6945 0.0048 -0.2364 +37789TIP3 H123430 2.161 11.041 21.127 -0.3710 0.7449 0.2999 +37789TIP3 H223431 2.146 10.897 21.170 -1.4881 0.4172 -1.0947 +37790TIP3 OH223432 7.881 2.779 2.078 0.3296 -0.0309 -0.0755 +37790TIP3 H123433 7.959 2.832 2.061 0.3821 -0.5912 -1.8021 +37790TIP3 H223434 7.839 2.771 1.992 -1.4345 -0.0529 0.7587 +37791TIP3 OH223435 4.541 3.014 19.283 0.2216 -0.0928 -0.2125 +37791TIP3 H123436 4.478 2.966 19.230 -0.5382 -0.3870 0.9107 +37791TIP3 H223437 4.519 2.990 19.373 0.3497 1.7231 0.3342 +37792TIP3 OH223438 11.457 10.742 1.891 -0.3159 -0.3697 0.5428 +37792TIP3 H123439 11.512 10.664 1.882 1.4882 0.8885 -0.0041 +37792TIP3 H223440 11.441 10.771 1.801 -2.0020 -0.7557 0.6902 +37793TIP3 OH223441 2.025 1.116 19.221 -0.0454 -0.2210 -0.1830 +37793TIP3 H123442 1.938 1.154 19.222 -0.8950 -2.0577 -0.4885 +37793TIP3 H223443 2.024 1.050 19.291 1.8984 1.2951 1.4277 +37794TIP3 OH223444 3.022 0.578 19.350 0.4556 0.8801 -0.1833 +37794TIP3 H123445 3.050 0.488 19.332 -1.6854 -0.1050 1.0355 +37794TIP3 H223446 3.000 0.613 19.264 -0.2802 -0.3798 -0.5508 +37795TIP3 OH223447 0.759 8.958 0.262 -0.1961 0.0683 0.2538 +37795TIP3 H123448 0.728 8.871 0.286 -0.9382 0.3243 0.2658 +37795TIP3 H223449 0.744 9.011 0.341 -0.6584 0.4201 -0.0587 +37796TIP3 OH223450 11.416 10.374 0.565 0.9314 0.1463 0.1597 +37796TIP3 H123451 11.461 10.290 0.558 -0.9241 -0.9639 0.8005 +37796TIP3 H223452 11.435 10.418 0.482 -0.6262 -2.2577 -1.6085 +37797TIP3 OH223453 6.033 8.080 22.008 -0.0450 -0.4040 0.2817 +37797TIP3 H123454 6.011 8.090 22.100 -3.0441 -1.1466 -0.2314 +37797TIP3 H223455 6.069 7.992 22.001 -1.3892 -1.0061 0.5618 +37798TIP3 OH223456 10.729 6.178 19.777 -0.3214 0.5255 0.0101 +37798TIP3 H123457 10.805 6.137 19.818 0.1208 0.7411 -0.5750 +37798TIP3 H223458 10.658 6.116 19.792 -0.1607 0.5637 1.0310 +37799TIP3 OH223459 4.262 1.448 19.685 0.2340 0.1657 -0.0696 +37799TIP3 H123460 4.337 1.452 19.626 0.2147 -0.0778 -0.1102 +37799TIP3 H223461 4.230 1.358 19.678 0.8346 -0.1592 1.0543 +37800TIP3 OH223462 0.737 6.880 18.638 -0.4401 0.3314 0.4128 +37800TIP3 H123463 0.740 6.890 18.543 -0.9383 1.0714 0.4644 +37800TIP3 H223464 0.770 6.792 18.654 1.2669 0.8055 -0.3173 +37801TIP3 OH223465 1.130 5.165 3.151 0.2398 -0.4133 -0.0519 +37801TIP3 H123466 1.083 5.236 3.107 0.3564 -0.0173 0.4473 +37801TIP3 H223467 1.105 5.174 3.244 1.6279 0.0798 0.2912 +37802TIP3 OH223468 2.747 8.143 19.947 -0.2067 0.6266 0.4784 +37802TIP3 H123469 2.779 8.117 20.033 0.7600 -0.0406 -0.0672 +37802TIP3 H223470 2.702 8.066 19.913 -0.3330 0.7872 0.2777 +37803TIP3 OH223471 10.372 7.849 21.624 -0.5232 0.2584 0.0627 +37803TIP3 H123472 10.321 7.783 21.577 0.7304 -0.1738 -0.7389 +37803TIP3 H223473 10.306 7.907 21.663 -1.7846 -2.4817 2.3935 +37804TIP3 OH223474 10.186 2.370 20.944 -0.5958 -0.4693 -0.3012 +37804TIP3 H123475 10.274 2.374 20.906 -0.9163 0.8806 -0.9472 +37804TIP3 H223476 10.158 2.279 20.929 1.0422 -1.2139 0.8047 +37805TIP3 OH223477 1.598 7.204 1.829 -0.5391 0.1238 0.3684 +37805TIP3 H123478 1.691 7.187 1.814 -0.3341 -0.0902 1.7000 +37805TIP3 H223479 1.555 7.174 1.749 0.4734 -0.3895 -0.0107 +37806TIP3 OH223480 8.634 0.758 20.647 -0.2914 -0.2066 -0.0265 +37806TIP3 H123481 8.586 0.837 20.673 -1.4671 -0.3720 -1.5694 +37806TIP3 H223482 8.574 0.686 20.668 0.2562 -0.6040 0.1935 +37807TIP3 OH223483 5.883 0.327 0.407 -0.4631 0.3159 -0.0967 +37807TIP3 H123484 5.826 0.328 0.484 -1.2927 1.5046 -0.6880 +37807TIP3 H223485 5.924 0.413 0.407 -0.3051 0.2478 -0.8601 +37808TIP3 OH223486 11.209 9.418 2.549 -0.0392 -0.5237 0.4094 +37808TIP3 H123487 11.301 9.428 2.573 0.7166 0.3947 -2.4693 +37808TIP3 H223488 11.183 9.504 2.517 -1.9952 -0.7163 1.3162 +37809TIP3 OH223489 2.859 3.116 3.868 0.0977 0.5655 0.2620 +37809TIP3 H123490 2.870 3.024 3.845 -2.1900 0.2801 0.1138 +37809TIP3 H223491 2.947 3.152 3.865 1.2100 -1.8278 1.2720 +37810TIP3 OH223492 3.315 8.874 22.163 0.3088 0.2477 -0.4875 +37810TIP3 H123493 3.254 8.818 22.211 -0.1687 2.4030 1.6027 +37810TIP3 H223494 3.277 8.882 22.076 -1.4272 0.0865 0.2171 +37811TIP3 OH223495 1.638 5.356 22.303 0.1030 -0.7237 -0.1766 +37811TIP3 H123496 1.590 5.316 22.230 0.1791 0.0253 -0.6426 +37811TIP3 H223497 1.730 5.354 22.276 0.2769 -1.5466 0.4273 +37812TIP3 OH223498 8.987 10.844 0.357 0.0574 -0.1072 0.5075 +37812TIP3 H123499 9.016 10.757 0.329 1.1179 0.7917 -1.3721 +37812TIP3 H223500 8.891 10.841 0.347 0.1318 -0.8530 -0.1390 +37813TIP3 OH223501 8.745 7.080 22.215 -0.6399 0.7192 0.0529 +37813TIP3 H123502 8.795 7.013 22.262 -1.2606 -0.4450 -0.8965 +37813TIP3 H223503 8.727 7.147 22.281 0.5905 0.3005 0.8569 +37814TIP3 OH223504 5.962 6.191 0.327 -0.2748 -0.2028 0.8913 +37814TIP3 H123505 5.997 6.221 0.411 0.4885 2.1352 -0.1746 +37814TIP3 H223506 6.035 6.198 0.266 -1.1443 -0.6119 -0.2449 +37815TIP3 OH223507 11.451 0.799 21.630 0.4492 0.2078 0.6404 +37815TIP3 H123508 11.362 0.834 21.628 0.3801 0.0616 1.1139 +37815TIP3 H223509 11.461 0.756 21.544 0.0954 0.2942 0.5538 +37816TIP3 OH223510 9.313 8.204 2.031 -0.2284 0.0350 -0.3030 +37816TIP3 H123511 9.256 8.155 2.091 0.7508 -0.5405 0.1825 +37816TIP3 H223512 9.253 8.241 1.966 -1.2259 0.0026 0.5726 +37817TIP3 OH223513 11.415 5.876 21.571 -0.2800 0.7073 -0.0315 +37817TIP3 H123514 11.423 5.791 21.530 -1.4476 0.7652 -0.4126 +37817TIP3 H223515 11.322 5.885 21.591 -0.2171 1.9647 -0.1743 +37818TIP3 OH223516 9.266 6.140 21.782 0.1982 -0.3578 -0.0141 +37818TIP3 H123517 9.306 6.215 21.826 -0.1782 0.3913 -0.8986 +37818TIP3 H223518 9.329 6.114 21.716 -0.1619 -0.0804 -0.4714 +37819TIP3 OH223519 2.893 4.667 0.806 -0.3410 0.1802 -0.4875 +37819TIP3 H123520 2.901 4.762 0.814 1.1812 0.1793 -1.4114 +37819TIP3 H223521 2.804 4.647 0.834 -0.2454 1.7116 1.0738 +37820TIP3 OH223522 6.043 8.459 19.886 -0.4570 -0.3853 -0.0360 +37820TIP3 H123523 6.078 8.419 19.965 -1.2249 -0.8320 0.0961 +37820TIP3 H223524 6.117 8.505 19.847 0.5927 -2.2954 -0.4218 +37821TIP3 OH223525 10.971 4.058 3.146 0.2476 -0.0200 0.1289 +37821TIP3 H123526 11.006 3.971 3.162 0.0064 -0.3702 -1.1418 +37821TIP3 H223527 10.917 4.049 3.067 -0.5398 1.0792 0.5023 +37822TIP3 OH223528 9.872 4.500 3.446 0.3682 0.1752 0.0801 +37822TIP3 H123529 9.875 4.591 3.476 0.9332 1.0056 -2.2843 +37822TIP3 H223530 9.813 4.502 3.370 -0.5189 -1.6766 0.6708 +37823TIP3 OH223531 2.392 0.119 19.456 0.4176 0.4786 -0.2144 +37823TIP3 H123532 2.346 0.133 19.539 0.1113 3.0403 -0.7139 +37823TIP3 H223533 2.332 0.065 19.404 -0.0861 0.1716 0.6555 +37824TIP3 OH223534 6.775 5.514 0.582 -0.4532 -0.6351 -0.1252 +37824TIP3 H123535 6.794 5.452 0.653 -1.9517 -2.6320 -1.3345 +37824TIP3 H223536 6.685 5.542 0.599 -1.7384 -2.9450 -2.3161 +37825TIP3 OH223537 9.943 8.265 18.098 0.1781 0.2793 -0.0340 +37825TIP3 H123538 9.992 8.184 18.116 -0.7725 0.2750 2.9789 +37825TIP3 H223539 9.972 8.326 18.165 -3.6898 0.3229 1.8413 +37826TIP3 OH223540 10.498 5.011 21.919 0.4169 -0.7013 -0.0454 +37826TIP3 H123541 10.500 4.967 22.004 -0.6693 1.8959 1.4587 +37826TIP3 H223542 10.405 5.019 21.898 0.5856 0.3689 -0.4880 +37827TIP3 OH223543 4.246 7.446 20.384 -0.0813 0.2973 -0.4674 +37827TIP3 H123544 4.296 7.442 20.302 0.9813 0.5922 0.1488 +37827TIP3 H223545 4.219 7.356 20.400 2.2224 -0.2987 0.3574 +37828TIP3 OH223546 1.453 4.749 0.202 -0.4053 -0.2477 -0.0856 +37828TIP3 H123547 1.546 4.759 0.221 -0.1441 -2.6780 0.3099 +37828TIP3 H223548 1.416 4.716 0.284 -1.1820 -1.3206 -0.8379 +37829TIP3 OH223549 8.405 11.582 19.878 0.1939 0.1854 -0.1788 +37829TIP3 H123550 8.430 11.519 19.946 1.3485 1.0102 0.1858 +37829TIP3 H223551 8.486 11.628 19.856 -0.4662 0.9917 -1.0221 +37830TIP3 OH223552 8.619 10.951 20.835 -0.0950 0.5059 -0.6034 +37830TIP3 H123553 8.568 10.870 20.838 -1.1721 1.1707 -0.6672 +37830TIP3 H223554 8.671 10.943 20.755 2.0785 -1.4243 0.8443 +37831TIP3 OH223555 7.390 1.365 1.151 0.1532 -0.1629 0.1277 +37831TIP3 H123556 7.378 1.275 1.182 1.1864 0.0526 1.2326 +37831TIP3 H223557 7.316 1.380 1.092 -0.9973 -1.1575 1.2461 +37832TIP3 OH223558 3.989 11.470 22.459 -0.2001 0.1001 -0.3237 +37832TIP3 H123559 4.043 11.496 22.533 -0.6206 -1.0296 0.4048 +37832TIP3 H223560 4.049 11.467 22.384 -0.0234 2.5467 -0.3469 +37833TIP3 OH223561 0.952 9.258 2.564 0.3177 -0.1578 -0.1837 +37833TIP3 H123562 0.911 9.344 2.575 0.2337 -0.3637 1.2043 +37833TIP3 H223563 1.023 9.256 2.628 -0.4748 -1.6000 0.6887 +37834TIP3 OH223564 11.415 9.974 1.666 0.0901 -0.2641 -0.1541 +37834TIP3 H123565 11.343 10.037 1.662 1.3603 1.1702 -2.3592 +37834TIP3 H223566 11.464 9.988 1.585 0.1613 -4.5125 -1.0854 +37835TIP3 OH223567 0.232 4.876 18.774 0.2131 -0.1437 -0.1252 +37835TIP3 H123568 0.263 4.801 18.825 -0.8408 0.1223 0.9424 +37835TIP3 H223569 0.218 4.840 18.686 1.4299 -0.7665 -0.0829 +37836TIP3 OH223570 8.665 5.299 21.471 0.3602 0.0846 0.3628 +37836TIP3 H123571 8.708 5.384 21.465 -0.4425 0.4551 -0.3968 +37836TIP3 H223572 8.641 5.278 21.381 -0.7062 -0.2760 0.7202 +37837TIP3 OH223573 2.799 7.816 0.562 0.5081 -0.0374 0.1554 +37837TIP3 H123574 2.813 7.722 0.549 -1.0104 -0.1020 -1.3952 +37837TIP3 H223575 2.707 7.823 0.586 0.8500 1.0093 1.2906 +37838TIP3 OH223576 0.802 0.991 21.159 0.1056 0.5470 0.3114 +37838TIP3 H123577 0.870 0.986 21.092 0.2909 -1.0328 0.5864 +37838TIP3 H223578 0.810 1.080 21.194 2.8889 0.0613 1.1874 +37839TIP3 OH223579 0.009 10.762 20.561 -0.1190 -0.0708 0.0264 +37839TIP3 H123580 0.030 10.799 20.475 1.9343 0.2070 0.6079 +37839TIP3 H223581 -0.013 10.837 20.615 -2.0700 -0.2988 -0.3773 +37840TIP3 OH223582 0.903 6.841 22.252 -0.0406 -0.0961 -0.0531 +37840TIP3 H123583 0.816 6.812 22.281 -0.0233 -0.2926 -0.1918 +37840TIP3 H223584 0.963 6.812 22.321 -0.3191 1.8068 1.0541 +37841TIP3 OH223585 0.476 10.032 20.256 -0.4525 0.2379 -0.3144 +37841TIP3 H123586 0.534 10.103 20.227 -0.6532 1.2572 1.6469 +37841TIP3 H223587 0.531 9.954 20.251 -0.1405 0.5078 -2.2471 +37842TIP3 OH223588 9.673 4.836 22.341 -0.7238 0.2675 -0.0955 +37842TIP3 H123589 9.641 4.844 22.431 -1.3154 0.3100 -0.3044 +37842TIP3 H223590 9.768 4.833 22.349 -0.7847 -0.0183 0.5527 +37843TIP3 OH223591 1.517 9.210 2.974 -0.3932 -0.2569 1.0066 +37843TIP3 H123592 1.600 9.173 2.945 -0.5514 0.2286 -0.1350 +37843TIP3 H223593 1.495 9.163 3.054 -0.2571 -2.1308 -0.0209 +37844TIP3 OH223594 1.119 2.494 2.405 -0.1318 0.5683 -0.2814 +37844TIP3 H123595 1.158 2.425 2.459 -1.8928 -2.9870 -3.1505 +37844TIP3 H223596 1.192 2.528 2.353 0.6955 0.6111 0.8831 +37845TIP3 OH223597 3.082 6.074 4.024 0.2727 0.8681 0.6662 +37845TIP3 H123598 3.001 6.102 3.981 -0.1144 0.0566 0.8270 +37845TIP3 H223599 3.120 6.154 4.060 -0.4105 1.2753 0.4947 +37846TIP3 OH223600 10.228 4.020 22.050 -0.2742 -0.3314 -0.2488 +37846TIP3 H123601 10.156 4.048 21.994 0.8158 0.7691 -1.1579 +37846TIP3 H223602 10.251 3.933 22.018 -0.1981 -0.0456 -0.9927 +37847TIP3 OH223603 9.489 1.841 21.437 -0.1522 0.0640 -0.2550 +37847TIP3 H123604 9.546 1.802 21.503 0.1797 0.8945 -0.0392 +37847TIP3 H223605 9.401 1.834 21.473 -0.1199 -0.6394 -0.2997 +37848TIP3 OH223606 2.089 4.065 21.126 0.0787 -0.1242 0.4001 +37848TIP3 H123607 2.077 4.118 21.205 0.3892 -0.3396 0.5939 +37848TIP3 H223608 2.047 3.981 21.147 0.5409 -0.3327 0.5002 +37849TIP3 OH223609 10.979 8.562 18.864 -0.1870 0.1670 0.2021 +37849TIP3 H123610 11.044 8.557 18.794 -0.8225 1.5876 -0.5162 +37849TIP3 H223611 10.899 8.525 18.827 -0.4661 0.7190 0.2449 +37850TIP3 OH223612 8.520 6.022 1.982 0.4909 0.5491 -0.2386 +37850TIP3 H123613 8.450 6.087 1.975 0.7263 0.6287 -2.4602 +37850TIP3 H223614 8.600 6.073 1.987 0.6042 0.4490 -0.9526 +37851TIP3 OH223615 3.979 1.308 20.125 0.3810 -0.0563 0.1965 +37851TIP3 H123616 4.013 1.284 20.211 0.8205 -0.0938 0.0158 +37851TIP3 H223617 3.933 1.391 20.139 -0.3421 -0.5156 0.6422 +37852TIP3 OH223618 9.383 9.683 2.959 -0.5795 -0.3347 -0.2128 +37852TIP3 H123619 9.405 9.595 2.989 -0.9328 -0.3734 -0.0631 +37852TIP3 H223620 9.438 9.696 2.882 1.4096 0.3089 1.2456 +37853TIP3 OH223621 1.871 7.467 20.703 -0.3230 -0.1090 0.1372 +37853TIP3 H123622 1.831 7.523 20.769 -1.4345 -0.1467 -0.4906 +37853TIP3 H223623 1.798 7.437 20.648 0.6379 0.5503 -1.5958 +37854TIP3 OH223624 0.381 2.832 22.072 0.6258 -0.8264 0.1811 +37854TIP3 H123625 0.316 2.899 22.092 1.1588 -1.0991 3.3405 +37854TIP3 H223626 0.420 2.861 21.989 0.1058 2.1988 0.8735 +37855TIP3 OH223627 0.487 1.806 21.493 -0.1351 -0.1316 -0.3956 +37855TIP3 H123628 0.540 1.885 21.495 -0.0798 -0.1810 1.2133 +37855TIP3 H223629 0.417 1.826 21.432 -1.0039 1.7671 1.1171 +37856TIP3 OH223630 5.868 6.722 20.277 -0.4552 0.7093 -0.0769 +37856TIP3 H123631 5.934 6.653 20.276 -1.8382 -0.7145 1.0487 +37856TIP3 H223632 5.812 6.703 20.202 0.1471 1.6698 -0.7891 +37857TIP3 OH223633 8.062 4.973 0.524 -0.7368 0.3549 -0.2026 +37857TIP3 H123634 8.069 4.893 0.471 -1.2595 0.2134 -0.0629 +37857TIP3 H223635 7.975 5.008 0.503 -0.0026 1.6241 -1.2880 +37858TIP3 OH223636 2.629 10.253 22.056 0.1223 0.0495 0.2195 +37858TIP3 H123637 2.699 10.199 22.092 0.1394 0.1086 0.2753 +37858TIP3 H223638 2.659 10.277 21.969 -0.0411 -0.3214 0.0564 +37859TIP3 OH223639 7.847 7.344 22.167 0.1879 -0.3732 0.1967 +37859TIP3 H123640 7.930 7.303 22.142 -0.2034 -1.3125 0.3866 +37859TIP3 H223641 7.781 7.275 22.155 -0.6882 0.5787 -0.6901 +37860TIP3 OH223642 7.737 1.346 21.298 -0.2830 0.0210 0.0377 +37860TIP3 H123643 7.645 1.330 21.316 -0.0740 -0.1749 1.0144 +37860TIP3 H223644 7.780 1.336 21.383 0.4631 1.4475 -0.1326 +37861TIP3 OH223645 9.003 4.608 19.332 -0.4100 0.4083 -0.1702 +37861TIP3 H123646 8.955 4.571 19.406 -1.6858 0.4212 -0.9546 +37861TIP3 H223647 8.936 4.619 19.264 0.6167 0.9564 -1.1140 +37862TIP3 OH223648 6.779 1.688 22.064 0.0586 -0.3687 0.4967 +37862TIP3 H123649 6.854 1.715 22.117 0.1884 -0.5283 0.3928 +37862TIP3 H223650 6.785 1.743 21.986 -2.4438 2.9580 2.3466 +37863TIP3 OH223651 5.016 2.735 2.213 0.2111 -0.6466 0.0490 +37863TIP3 H123652 5.071 2.810 2.240 -0.6073 -0.0176 0.0007 +37863TIP3 H223653 5.060 2.700 2.136 1.2002 -0.9009 0.7031 +37864TIP3 OH223654 6.265 7.894 3.479 0.0882 0.1234 0.2605 +37864TIP3 H123655 6.286 7.803 3.455 -0.1599 0.4580 -1.3991 +37864TIP3 H223656 6.209 7.886 3.556 0.7161 -1.0935 0.6132 +37865TIP3 OH223657 10.434 10.647 2.911 0.2226 -0.2661 -0.7941 +37865TIP3 H123658 10.442 10.712 2.842 0.5631 0.3316 -0.2057 +37865TIP3 H223659 10.372 10.583 2.877 -0.1316 0.3771 -1.3731 +37866TIP3 OH223660 1.016 7.178 19.779 0.1500 0.1337 -0.4210 +37866TIP3 H123661 1.062 7.259 19.758 1.2387 0.5347 2.9461 +37866TIP3 H223662 1.062 7.111 19.728 1.4500 1.1852 -0.6893 +37867TIP3 OH223663 1.479 3.677 20.469 -0.2801 -0.0900 0.1962 +37867TIP3 H123664 1.396 3.649 20.431 -0.6811 -2.7949 2.6740 +37867TIP3 H223665 1.545 3.649 20.406 -1.0682 -1.6499 0.0138 +37868TIP3 OH223666 3.483 10.572 21.071 -0.1067 0.1667 0.9458 +37868TIP3 H123667 3.520 10.584 20.984 -2.6314 0.8339 -0.1426 +37868TIP3 H223668 3.532 10.499 21.109 1.7744 0.5773 -0.5810 +37869TIP3 OH223669 1.972 8.420 19.528 -0.7987 0.0556 0.6082 +37869TIP3 H123670 1.912 8.345 19.520 -1.8623 0.6839 2.0685 +37869TIP3 H223671 2.053 8.390 19.487 -1.9578 -0.9894 -1.0663 +37870TIP3 OH223672 9.819 4.347 21.344 -0.3655 -0.4025 0.6978 +37870TIP3 H123673 9.797 4.437 21.320 -1.9702 -1.2489 -1.3460 +37870TIP3 H223674 9.914 4.345 21.346 -0.2417 0.9276 -1.0989 +37871TIP3 OH223675 10.653 0.256 0.922 -0.0269 0.3041 0.3154 +37871TIP3 H123676 10.707 0.297 0.990 -0.9502 2.6075 -0.2663 +37871TIP3 H223677 10.707 0.261 0.843 -0.1036 0.2786 0.2623 +37872TIP3 OH223678 1.502 5.472 20.980 0.3866 0.3098 -0.2380 +37872TIP3 H123679 1.497 5.415 21.057 -0.9499 2.0036 1.0310 +37872TIP3 H223680 1.410 5.485 20.955 0.7745 0.3343 -1.7148 +37873TIP3 OH223681 3.602 4.189 21.399 -0.0623 0.2628 0.1469 +37873TIP3 H123682 3.545 4.247 21.348 0.9099 1.0419 -0.0785 +37873TIP3 H223683 3.607 4.109 21.347 -0.4994 0.3986 -0.1114 +37874TIP3 OH223684 8.267 9.936 2.975 -0.5498 0.3760 0.2873 +37874TIP3 H123685 8.235 9.890 2.898 0.2988 0.9765 -0.4438 +37874TIP3 H223686 8.353 9.970 2.949 -0.4599 0.9971 1.3314 +37875TIP3 OH223687 1.389 7.490 18.689 -0.1829 0.1961 0.3433 +37875TIP3 H123688 1.375 7.513 18.597 -1.3053 0.7461 0.6367 +37875TIP3 H223689 1.465 7.432 18.688 -0.2109 0.1581 -0.9365 +37876TIP3 OH223690 3.418 7.573 2.697 0.1244 -0.6796 -0.0085 +37876TIP3 H123691 3.483 7.569 2.626 -0.7559 0.7943 -0.9657 +37876TIP3 H223692 3.350 7.511 2.671 -0.1668 -0.1872 -0.4293 +37877TIP3 OH223693 7.256 9.737 20.962 0.2434 0.6360 -0.7185 +37877TIP3 H123694 7.273 9.644 20.949 -2.9088 0.0107 -1.2119 +37877TIP3 H223695 7.202 9.741 21.041 0.5032 2.0721 -0.5828 +37878TIP3 OH223696 10.678 1.688 20.564 0.4203 0.1479 -0.5031 +37878TIP3 H123697 10.773 1.683 20.564 0.6087 2.1328 1.1653 +37878TIP3 H223698 10.658 1.758 20.502 -0.2146 -2.0093 -2.9010 +37879TIP3 OH223699 7.280 3.397 21.204 -0.1373 -0.3951 -0.2705 +37879TIP3 H123700 7.358 3.450 21.220 -1.1778 0.9547 0.5720 +37879TIP3 H223701 7.243 3.383 21.292 -0.4668 -1.6339 -0.5881 +37880TIP3 OH223702 1.637 11.429 22.373 -0.7046 -0.0669 0.1900 +37880TIP3 H123703 1.588 11.497 22.327 1.0691 -0.4505 -2.5188 +37880TIP3 H223704 1.611 11.348 22.330 1.1464 -0.4278 -0.3509 +37881TIP3 OH223705 3.513 7.132 19.599 -0.1452 0.6042 -0.1725 +37881TIP3 H123706 3.453 7.201 19.571 -1.7323 -0.3897 0.6592 +37881TIP3 H223707 3.458 7.054 19.609 1.7675 -1.1109 -2.1199 +37882TIP3 OH223708 7.145 11.133 20.265 0.2046 0.4531 -0.2710 +37882TIP3 H123709 7.124 11.129 20.171 -0.3716 -1.8615 -0.1086 +37882TIP3 H223710 7.207 11.061 20.278 -0.4742 0.1190 1.2960 +37883TIP3 OH223711 7.199 6.617 21.192 -1.5297 -0.5079 0.1904 +37883TIP3 H123712 7.267 6.574 21.141 0.1549 2.4154 -0.2494 +37883TIP3 H223713 7.124 6.557 21.187 -0.7926 -1.3903 -3.8959 +37884TIP3 OH223714 0.833 3.379 1.245 0.2821 -0.1566 0.2384 +37884TIP3 H123715 0.876 3.457 1.210 -1.2517 0.1133 -1.2080 +37884TIP3 H223716 0.837 3.315 1.173 0.2313 -0.8945 0.8764 +37885TIP3 OH223717 6.798 8.565 2.286 -0.1297 0.4630 -0.0566 +37885TIP3 H123718 6.823 8.627 2.217 -0.1564 -0.4383 -0.9112 +37885TIP3 H223719 6.702 8.569 2.287 -0.1992 -0.5272 -1.0612 +37886TIP3 OH223720 6.138 10.740 21.091 0.4500 0.3202 -0.0547 +37886TIP3 H123721 6.103 10.696 21.169 1.2990 -4.2844 -1.9261 +37886TIP3 H223722 6.217 10.783 21.122 0.5837 -1.0811 1.7639 +37887TIP3 OH223723 9.343 8.161 1.520 0.6501 0.6496 -0.8392 +37887TIP3 H123724 9.264 8.125 1.481 -0.0211 0.3205 0.7160 +37887TIP3 H223725 9.395 8.193 1.446 0.6204 -2.1770 -2.1941 +37888TIP3 OH223726 10.076 8.884 21.239 0.2757 -0.3521 0.4575 +37888TIP3 H123727 10.132 8.885 21.317 0.9745 -1.6008 -0.0039 +37888TIP3 H223728 10.137 8.894 21.165 -0.3258 0.3090 0.0424 +37889TIP3 OH223729 1.160 4.338 1.402 -0.0963 0.2697 0.3019 +37889TIP3 H123730 1.232 4.381 1.357 0.7128 -0.3282 1.0071 +37889TIP3 H223731 1.194 4.318 1.489 -1.5560 1.2128 1.1425 +37890TIP3 OH223732 10.270 4.208 2.536 -0.4888 -0.3159 -0.4164 +37890TIP3 H123733 10.287 4.300 2.518 0.4495 -0.4624 -0.2934 +37890TIP3 H223734 10.187 4.208 2.585 -0.3878 0.4713 -0.2383 +37891TIP3 OH223735 0.174 8.587 0.641 -0.1348 0.3116 -0.1394 +37891TIP3 H123736 0.089 8.628 0.627 0.1079 0.9274 0.1291 +37891TIP3 H223737 0.231 8.626 0.576 0.0872 0.3588 0.0808 +37892TIP3 OH223738 9.453 2.648 19.149 -0.2417 -0.4477 -0.0372 +37892TIP3 H123739 9.492 2.691 19.073 -0.8051 -0.5478 -0.3896 +37892TIP3 H223740 9.368 2.617 19.118 0.2721 -2.1003 0.0965 +37893TIP3 OH223741 1.624 8.616 22.392 0.7605 -0.5737 -0.3091 +37893TIP3 H123742 1.654 8.658 22.312 0.3506 0.6073 0.1331 +37893TIP3 H223743 1.552 8.559 22.365 -0.1238 0.6676 -0.6496 +37894TIP3 OH223744 0.593 4.993 22.204 -0.0131 0.6005 0.0582 +37894TIP3 H123745 0.646 5.035 22.136 1.3536 1.0406 1.3348 +37894TIP3 H223746 0.655 4.975 22.275 -0.9327 -1.9310 0.2981 +37895TIP3 OH223747 10.541 11.352 4.383 0.6304 -0.3366 -0.7415 +37895TIP3 H123748 10.629 11.371 4.415 0.8434 1.1727 -2.0967 +37895TIP3 H223749 10.554 11.324 4.292 -0.3215 0.7578 -1.2472 +37896TIP3 OH223750 5.742 7.765 20.504 0.0888 -0.1437 -0.2328 +37896TIP3 H123751 5.837 7.775 20.493 -0.0336 0.3273 -0.9191 +37896TIP3 H223752 5.720 7.687 20.454 -0.0197 0.2879 -0.8713 +37897TIP3 OH223753 10.215 7.344 20.467 -0.1419 -0.0610 0.2026 +37897TIP3 H123754 10.299 7.365 20.427 0.2689 -0.7207 0.7010 +37897TIP3 H223755 10.168 7.427 20.469 2.1187 1.3928 3.7290 +37898TIP3 OH223756 5.398 5.206 22.047 0.4454 -0.1790 0.5013 +37898TIP3 H123757 5.342 5.214 22.124 -0.0631 3.4722 -0.1034 +37898TIP3 H223758 5.338 5.205 21.973 1.0473 -0.3942 0.0068 +37899TIP3 OH223759 8.842 8.825 19.950 -0.1206 0.9817 -0.0416 +37899TIP3 H123760 8.927 8.810 19.907 -0.1525 1.5735 -0.3304 +37899TIP3 H223761 8.860 8.893 20.014 0.2047 -0.7597 1.8095 +37900TIP3 OH223762 9.253 10.096 22.096 -0.4330 0.0925 0.4721 +37900TIP3 H123763 9.220 10.133 22.178 -1.6225 -1.0901 0.5518 +37900TIP3 H223764 9.341 10.067 22.118 0.3706 2.3576 0.5400 +37901TIP3 OH223765 5.032 4.462 20.629 -0.6301 -0.1289 -0.0924 +37901TIP3 H123766 4.993 4.382 20.663 1.3943 -1.0124 0.3308 +37901TIP3 H223767 4.969 4.495 20.566 -1.2023 -2.4790 -0.8424 +37902TIP3 OH223768 0.610 5.756 21.544 -0.3783 -0.7588 -0.2491 +37902TIP3 H123769 0.663 5.833 21.523 3.9463 -3.5094 -0.5879 +37902TIP3 H223770 0.614 5.750 21.640 -1.0056 -0.4257 -0.1960 +37903TIP3 OH223771 11.469 0.942 1.566 0.2524 -0.3432 0.0519 +37903TIP3 H123772 11.479 0.964 1.659 0.9407 0.4950 -0.2022 +37903TIP3 H223773 11.427 0.856 1.566 0.8664 -0.6663 1.1434 +37904TIP3 OH223774 9.286 9.942 21.868 -0.1779 0.4436 -0.4179 +37904TIP3 H123775 9.266 9.989 21.948 0.4221 -1.2691 0.7890 +37904TIP3 H223776 9.217 9.968 21.807 -1.7312 0.4025 1.2333 +37905TIP3 OH223777 5.773 4.771 19.402 0.9592 0.6342 -0.1288 +37905TIP3 H123778 5.800 4.835 19.468 2.1692 0.8401 -0.7978 +37905TIP3 H223779 5.853 4.750 19.355 0.6542 -1.5507 0.2193 +37906TIP3 OH223780 2.441 8.096 2.729 0.2669 -0.2696 0.7367 +37906TIP3 H123781 2.488 8.028 2.776 1.0086 -0.1516 0.1706 +37906TIP3 H223782 2.442 8.069 2.637 -1.5447 -0.7118 0.8149 +37907TIP3 OH223783 1.609 10.981 2.911 -0.3060 0.6333 0.0811 +37907TIP3 H123784 1.576 10.950 2.995 -0.5057 1.9385 0.5000 +37907TIP3 H223785 1.542 11.042 2.880 1.2866 2.7708 0.5887 +37908TIP3 OH223786 7.734 6.397 20.097 0.1156 -0.3712 0.0266 +37908TIP3 H123787 7.776 6.413 20.012 -1.4870 0.0769 -0.7116 +37908TIP3 H223788 7.731 6.482 20.139 -1.4120 -0.0895 -0.5945 +37909TIP3 OH223789 6.088 9.226 2.159 0.2830 0.1648 0.3145 +37909TIP3 H123790 6.093 9.131 2.147 0.7487 0.1590 0.5317 +37909TIP3 H223791 5.997 9.242 2.185 0.6807 -0.4532 2.2532 +37910TIP3 OH223792 8.980 7.428 18.638 0.2563 0.1687 -0.3961 +37910TIP3 H123793 8.908 7.463 18.692 1.1906 1.7563 -0.1052 +37910TIP3 H223794 8.940 7.358 18.587 -1.3831 0.6795 0.1216 +37911TIP3 OH223795 1.164 0.439 0.820 0.3848 0.0980 -0.2972 +37911TIP3 H123796 1.217 0.402 0.891 -1.1305 0.8150 1.2783 +37911TIP3 H223797 1.139 0.526 0.852 -0.6556 0.2843 -1.5516 +37912TIP3 OH223798 1.898 7.591 0.969 -0.5759 -0.1993 -0.4073 +37912TIP3 H123799 1.809 7.623 0.950 -0.8613 -0.9136 -0.3092 +37912TIP3 H223800 1.953 7.669 0.963 -1.2084 0.2522 -0.4843 +37913TIP3 OH223801 9.055 2.095 19.576 0.2392 0.0873 0.3013 +37913TIP3 H123802 9.075 2.128 19.664 2.4240 -2.4562 0.8938 +37913TIP3 H223803 9.130 2.122 19.524 -1.0477 1.5789 -0.8669 +37914TIP3 OH223804 3.571 3.788 19.144 0.2355 -0.2875 -0.0162 +37914TIP3 H123805 3.663 3.780 19.170 0.9590 1.8408 -1.5977 +37914TIP3 H223806 3.563 3.733 19.066 0.3723 0.0498 -0.2734 +37915TIP3 OH223807 7.369 7.307 21.376 0.6815 -0.3465 0.4595 +37915TIP3 H123808 7.331 7.372 21.435 -0.5172 -1.0104 0.4319 +37915TIP3 H223809 7.462 7.332 21.370 0.4678 0.7102 1.2974 +37916TIP3 OH223810 3.308 7.230 19.860 -0.6199 -0.4778 -0.1148 +37916TIP3 H123811 3.231 7.265 19.815 1.1648 0.3406 -2.8137 +37916TIP3 H223812 3.288 7.137 19.873 -1.2040 -0.8704 -3.0308 +37917TIP3 OH223813 1.328 6.236 18.918 0.3778 -0.4623 0.1413 +37917TIP3 H123814 1.372 6.240 18.832 -0.3372 -0.7796 -0.2430 +37917TIP3 H223815 1.357 6.316 18.962 2.5799 -1.4018 0.5138 +37918TIP3 OH223816 10.498 6.194 19.410 0.2235 0.0544 0.1197 +37918TIP3 H123817 10.422 6.244 19.439 0.6077 0.2867 0.7531 +37918TIP3 H223818 10.469 6.150 19.330 -0.2110 1.0831 -0.3055 +37919TIP3 OH223819 7.823 5.229 21.311 -0.4179 0.2249 -0.0014 +37919TIP3 H123820 7.849 5.265 21.226 1.5466 0.0166 0.4841 +37919TIP3 H223821 7.838 5.135 21.303 -0.4846 0.1709 0.5028 +37920TIP3 OH223822 8.027 4.996 22.415 0.2120 -0.4022 -0.1561 +37920TIP3 H123823 8.017 4.933 22.344 -0.3682 -0.3324 -0.1379 +37920TIP3 H223824 7.959 4.972 22.478 0.9077 -0.6561 0.5189 +37921TIP3 OH223825 8.618 0.080 0.201 -0.3036 -0.2576 0.0911 +37921TIP3 H123826 8.661 0.059 0.118 0.1345 -0.7674 0.4439 +37921TIP3 H223827 8.688 0.077 0.266 -0.6215 0.2735 0.4652 +37922TIP3 OH223828 9.878 11.166 2.116 0.5980 0.0441 -0.4627 +37922TIP3 H123829 9.957 11.180 2.168 0.0872 0.2531 0.2705 +37922TIP3 H223830 9.806 11.199 2.171 -0.1233 -1.1427 -0.6444 +37923TIP3 OH223831 5.899 0.723 19.543 -0.1273 -0.1720 0.1328 +37923TIP3 H123832 5.857 0.643 19.573 0.0994 -0.0858 0.6825 +37923TIP3 H223833 5.981 0.727 19.591 1.5671 -1.4235 -2.4056 +37924TIP3 OH223834 8.504 7.755 21.704 -0.2934 -0.3030 -0.6386 +37924TIP3 H123835 8.434 7.760 21.769 0.9637 1.9087 0.6513 +37924TIP3 H223836 8.561 7.684 21.735 -0.8192 -0.6813 -0.5261 +37925TIP3 OH223837 10.852 11.190 20.934 0.4389 0.2835 -1.0586 +37925TIP3 H123838 10.875 11.118 20.992 1.6535 3.1159 2.4229 +37925TIP3 H223839 10.931 11.204 20.881 2.4639 2.1761 2.0892 +37926TIP3 OH223840 8.499 4.442 1.285 -0.0261 0.1100 0.1828 +37926TIP3 H123841 8.510 4.477 1.374 -0.6711 -0.3865 0.4698 +37926TIP3 H223842 8.557 4.495 1.231 -0.9649 1.6240 0.5939 +37927TIP3 OH223843 4.776 1.018 3.221 -0.1787 -0.1445 0.3454 +37927TIP3 H123844 4.871 1.026 3.232 -0.1617 1.1571 -0.5167 +37927TIP3 H223845 4.742 1.106 3.239 -1.0635 -0.2285 -0.8059 +37928TIP3 OH223846 9.527 11.078 20.107 0.4976 0.0920 -0.0964 +37928TIP3 H123847 9.535 11.173 20.104 0.4984 0.0845 -0.4324 +37928TIP3 H223848 9.615 11.047 20.130 0.2062 0.2174 1.2380 +37929TIP3 OH223849 2.990 4.238 21.462 -0.7643 -0.8590 0.0337 +37929TIP3 H123850 2.992 4.285 21.379 -0.9250 -1.8471 -0.5366 +37929TIP3 H223851 2.953 4.153 21.441 0.0981 -1.4816 0.9344 +37930TIP3 OH223852 3.695 3.813 0.917 0.6567 0.5507 0.1968 +37930TIP3 H123853 3.718 3.750 0.848 -1.4372 1.0866 -1.0969 +37930TIP3 H223854 3.736 3.895 0.889 -0.5378 0.8713 -0.6989 +37931TIP3 OH223855 2.352 11.045 19.034 0.1919 -0.8164 0.0430 +37931TIP3 H123856 2.410 10.980 19.073 0.6486 -0.0004 0.7473 +37931TIP3 H223857 2.267 11.001 19.028 0.3200 -1.2493 1.1648 +37932TIP3 OH223858 6.338 2.557 21.667 -0.1244 -0.1265 -0.0768 +37932TIP3 H123859 6.370 2.621 21.730 -1.6717 1.0111 -0.3582 +37932TIP3 H223860 6.360 2.595 21.581 -1.5945 0.4072 -0.2605 +37933TIP3 OH223861 0.650 0.105 2.431 0.0157 -0.3429 -0.0574 +37933TIP3 H123862 0.573 0.085 2.484 1.4139 -3.4922 1.0177 +37933TIP3 H223863 0.716 0.041 2.458 2.3139 0.7865 -2.4723 +37934TIP3 OH223864 6.958 10.546 3.221 -0.7204 -0.6392 -0.5079 +37934TIP3 H123865 7.021 10.611 3.252 -0.5821 -0.9258 -0.1782 +37934TIP3 H223866 6.997 10.511 3.141 0.1035 -1.6339 0.3047 +37935TIP3 OH223867 3.230 9.270 3.314 -0.3549 -0.1618 -0.1083 +37935TIP3 H123868 3.240 9.208 3.241 -1.4280 -1.7138 1.0051 +37935TIP3 H223869 3.206 9.215 3.389 0.4917 1.4149 1.3863 +37936TIP3 OH223870 7.929 7.181 19.931 0.4671 0.0549 -0.0922 +37936TIP3 H123871 7.950 7.252 19.870 0.4465 -0.4291 -0.6683 +37936TIP3 H223872 7.927 7.224 20.017 0.1416 0.8143 -0.4657 +37937TIP3 OH223873 3.447 3.226 2.493 0.0467 -0.1389 0.2593 +37937TIP3 H123874 3.474 3.318 2.494 -1.3427 0.2894 0.2023 +37937TIP3 H223875 3.489 3.190 2.415 0.0273 0.6329 -0.1216 +37938TIP3 OH223876 0.270 11.049 19.756 0.7678 -0.4059 0.1382 +37938TIP3 H123877 0.203 11.063 19.689 3.3321 0.8109 -2.3797 +37938TIP3 H223878 0.300 10.960 19.742 1.0448 -0.2769 -0.0937 +37939TIP3 OH223879 11.557 3.940 2.419 -0.0733 -0.2588 -0.4340 +37939TIP3 H123880 11.473 3.962 2.458 0.7235 2.4196 0.0053 +37939TIP3 H223881 11.613 3.919 2.494 -0.1534 -1.3170 -0.6654 +37940TIP3 OH223882 8.675 4.793 21.294 0.0307 0.3528 -0.4707 +37940TIP3 H123883 8.674 4.780 21.389 0.4079 0.3020 -0.4695 +37940TIP3 H223884 8.603 4.854 21.277 0.7861 1.4095 0.0097 +37941TIP3 OH223885 11.334 5.425 20.022 -0.1330 -0.4105 0.0487 +37941TIP3 H123886 11.310 5.461 20.107 0.0800 -2.0338 0.8373 +37941TIP3 H223887 11.430 5.427 20.021 0.1168 -4.0766 1.6474 +37942TIP3 OH223888 0.128 6.878 2.142 0.2509 0.8517 0.4672 +37942TIP3 H123889 0.108 6.798 2.191 -1.5541 1.7108 1.1828 +37942TIP3 H223890 0.210 6.857 2.095 -0.2748 -1.4658 0.4741 +37943TIP3 OH223891 10.209 6.570 21.417 -0.6280 -0.4095 0.8133 +37943TIP3 H123892 10.280 6.539 21.474 3.1141 -0.8169 -3.4313 +37943TIP3 H223893 10.223 6.665 21.411 1.2507 -0.7319 -1.6998 +37944TIP3 OH223894 2.087 0.969 1.044 -0.1706 -0.1763 0.5659 +37944TIP3 H123895 2.104 0.942 0.954 -0.5479 2.4860 -0.3934 +37944TIP3 H223896 1.996 0.996 1.044 -0.6588 -1.6172 2.2153 +37945TIP3 OH223897 9.914 7.485 20.390 0.6480 0.0474 -0.2462 +37945TIP3 H123898 9.887 7.569 20.426 2.4746 0.1355 1.0989 +37945TIP3 H223899 9.832 7.437 20.378 -0.3107 1.3473 0.7223 +37946TIP3 OH223900 2.638 8.460 2.302 0.1417 -0.0760 0.1255 +37946TIP3 H123901 2.720 8.510 2.308 -0.4412 1.3075 -2.0764 +37946TIP3 H223902 2.570 8.527 2.296 -0.9421 -1.1763 -0.2774 +37947TIP3 OH223903 3.501 10.832 1.028 -0.1504 -0.1452 -0.0301 +37947TIP3 H123904 3.491 10.839 0.933 -2.5123 0.3269 0.1932 +37947TIP3 H223905 3.540 10.746 1.041 3.9340 1.2409 -1.5345 +37948TIP3 OH223906 9.673 10.592 21.744 -0.3254 -0.1727 0.2589 +37948TIP3 H123907 9.666 10.621 21.653 -1.5790 0.0301 0.4089 +37948TIP3 H223908 9.752 10.635 21.776 0.4046 -0.6172 -0.8600 +37949TIP3 OH223909 11.382 3.339 2.563 -0.4968 0.0206 0.1705 +37949TIP3 H123910 11.357 3.314 2.651 -1.8009 -1.7642 -0.6412 +37949TIP3 H223911 11.477 3.322 2.560 -0.6422 -1.0722 0.8888 +37950TIP3 OH223912 8.380 5.652 21.337 -0.1516 -0.0671 0.3380 +37950TIP3 H123913 8.292 5.685 21.357 -1.1941 -1.4151 -1.6475 +37950TIP3 H223914 8.416 5.627 21.422 -1.9052 0.0073 1.1447 +37951TIP3 OH223915 10.847 8.738 1.641 -0.3302 0.4672 -0.1354 +37951TIP3 H123916 10.809 8.823 1.665 -0.6322 -0.0449 1.2873 +37951TIP3 H223917 10.812 8.677 1.706 0.8683 -0.5079 -0.3692 +37952TIP3 OH223918 6.239 4.877 1.525 0.6962 0.3219 -0.2734 +37952TIP3 H123919 6.279 4.947 1.474 -0.4974 0.2716 -1.3219 +37952TIP3 H223920 6.229 4.805 1.463 1.0277 -0.4475 0.5481 +37953TIP3 OH223921 8.756 9.417 21.603 -0.0339 0.4278 0.5900 +37953TIP3 H123922 8.720 9.478 21.667 0.4983 -0.3214 1.6235 +37953TIP3 H223923 8.703 9.337 21.613 0.1624 0.2459 0.2140 +37954TIP3 OH223924 8.765 3.546 19.219 0.2125 0.4436 0.6889 +37954TIP3 H123925 8.745 3.456 19.243 -0.8136 0.3769 -0.3193 +37954TIP3 H223926 8.733 3.598 19.292 -1.1689 0.1231 0.3428 +37955TIP3 OH223927 8.873 2.282 2.566 -0.8669 -0.2555 -0.2534 +37955TIP3 H123928 8.861 2.374 2.542 -3.4040 -0.4415 0.0091 +37955TIP3 H223929 8.916 2.242 2.491 0.3255 1.1352 -0.3466 +37956TIP3 OH223930 0.406 5.565 19.594 0.3295 0.3435 -0.0576 +37956TIP3 H123931 0.464 5.495 19.624 0.2152 -0.4829 -1.6468 +37956TIP3 H223932 0.463 5.642 19.587 1.5266 -0.6316 -2.3537 +37957TIP3 OH223933 11.139 5.667 20.072 0.0086 0.0443 -0.1650 +37957TIP3 H123934 11.220 5.626 20.042 0.1818 -0.0795 0.4628 +37957TIP3 H223935 11.084 5.673 19.993 -0.0382 -1.4161 -0.2683 +37958TIP3 OH223936 0.034 6.177 2.536 -0.3457 -0.3560 0.2931 +37958TIP3 H123937 -0.009 6.201 2.618 -0.0650 0.6941 0.1474 +37958TIP3 H223938 0.049 6.083 2.543 0.4858 -0.1448 1.8435 +37959TIP3 OH223939 9.776 0.650 1.437 -0.6059 -0.0753 -0.2419 +37959TIP3 H123940 9.842 0.584 1.416 -0.0334 0.7808 -1.2614 +37959TIP3 H223941 9.706 0.601 1.480 0.7899 -0.9809 1.1512 +37960TIP3 OH223942 8.770 3.423 20.744 0.1885 0.5334 -0.3291 +37960TIP3 H123943 8.856 3.459 20.765 -1.2810 3.0999 1.8755 +37960TIP3 H223944 8.728 3.411 20.829 -1.6771 -0.6838 -1.3571 +37961TIP3 OH223945 1.771 4.833 1.335 -0.5401 0.1829 0.2875 +37961TIP3 H123946 1.763 4.785 1.252 0.8280 -3.2387 1.9348 +37961TIP3 H223947 1.689 4.815 1.380 -1.1032 1.6811 -0.0922 +37962TIP3 OH223948 3.754 4.085 2.087 0.5911 -0.5962 -0.2030 +37962TIP3 H123949 3.741 4.173 2.050 -4.0489 -0.9034 0.0628 +37962TIP3 H223950 3.722 4.092 2.177 0.1805 -2.5166 -0.1563 +37963TIP3 OH223951 5.869 0.563 1.918 0.0529 0.6082 0.0280 +37963TIP3 H123952 5.836 0.485 1.962 0.0148 1.3678 1.4030 +37963TIP3 H223953 5.956 0.538 1.886 -1.1426 -0.9223 -2.2671 +37964TIP3 OH223954 4.102 5.043 20.536 0.2642 0.1431 0.1069 +37964TIP3 H123955 4.064 4.955 20.536 -1.9291 1.0220 0.2411 +37964TIP3 H223956 4.113 5.064 20.629 2.2260 -0.5304 0.0576 +37965TIP3 OH223957 8.467 5.456 3.507 -0.0530 -0.3819 0.0367 +37965TIP3 H123958 8.395 5.504 3.467 -0.0921 -0.5435 -0.0838 +37965TIP3 H223959 8.546 5.499 3.473 -0.0728 -0.9789 -0.7804 +37966TIP3 OH223960 7.683 1.618 20.627 -0.3553 -1.0154 -0.3524 +37966TIP3 H123961 7.607 1.665 20.592 -1.1759 -1.3990 0.8346 +37966TIP3 H223962 7.736 1.597 20.550 -0.4292 1.0019 -0.9980 +37967TIP3 OH223963 8.503 1.909 2.884 -0.1775 -0.4082 0.0848 +37967TIP3 H123964 8.493 1.961 2.804 2.4494 -0.3844 -0.2892 +37967TIP3 H223965 8.524 1.973 2.952 1.3421 -0.7839 -0.0124 +37968TIP3 OH223966 6.707 3.917 0.619 0.4262 0.1320 0.2524 +37968TIP3 H123967 6.691 3.922 0.714 0.5926 1.3786 0.2370 +37968TIP3 H223968 6.798 3.890 0.611 1.5358 3.2619 0.5778 +37969TIP3 OH223969 0.517 4.561 2.177 0.2020 0.4088 -0.2129 +37969TIP3 H123970 0.604 4.532 2.203 0.0196 0.3524 0.3520 +37969TIP3 H223971 0.468 4.566 2.259 0.2835 2.5388 -0.2411 +37970TIP3 OH223972 0.499 10.481 2.705 -0.3951 -0.4066 -0.5428 +37970TIP3 H123973 0.562 10.503 2.635 -1.3055 -0.1079 -1.2825 +37970TIP3 H223974 0.512 10.549 2.771 -0.0386 -0.2608 -0.7583 +37971TIP3 OH223975 9.374 8.782 3.253 0.2370 0.4737 0.4107 +37971TIP3 H123976 9.366 8.702 3.304 0.9585 0.7249 0.9307 +37971TIP3 H223977 9.284 8.806 3.231 0.0084 -0.4503 0.2814 +37972TIP3 OH223978 2.955 4.126 20.618 0.2428 -0.0606 -0.1608 +37972TIP3 H123979 2.903 4.153 20.542 0.1488 -1.2117 -0.5200 +37972TIP3 H223980 3.043 4.111 20.582 0.5570 0.7567 0.2330 +37973TIP3 OH223981 10.304 3.970 0.221 0.2891 -0.2078 -0.0421 +37973TIP3 H123982 10.381 3.972 0.277 -0.2992 -0.8995 0.7994 +37973TIP3 H223983 10.284 4.063 0.204 2.5003 0.0044 -1.9924 +37974TIP3 OH223984 4.965 6.076 1.699 -0.6737 -0.0235 0.3486 +37974TIP3 H123985 4.915 6.003 1.663 -1.3273 1.2545 -1.5332 +37974TIP3 H223986 4.938 6.151 1.646 0.7826 1.3748 1.4881 +37975TIP3 OH223987 6.666 7.843 20.334 0.1863 0.5901 0.2511 +37975TIP3 H123988 6.700 7.768 20.382 2.2301 1.3502 0.1081 +37975TIP3 H223989 6.664 7.815 20.243 0.6668 0.5962 0.2351 +37976TIP3 OH223990 5.258 5.641 21.987 0.1932 -0.2720 -0.3590 +37976TIP3 H123991 5.202 5.710 21.951 0.3811 -0.2809 -0.6678 +37976TIP3 H223992 5.268 5.664 22.080 0.0647 -0.0154 -0.4082 +37977TIP3 OH223993 11.185 6.295 22.001 0.3398 0.1145 0.3266 +37977TIP3 H123994 11.116 6.255 21.949 0.8551 2.1526 -2.1502 +37977TIP3 H223995 11.266 6.254 21.969 0.5452 0.3361 0.5583 +37978TIP3 OH223996 1.019 9.832 2.515 0.7437 -0.1150 0.2134 +37978TIP3 H123997 0.974 9.893 2.574 2.1804 0.8014 0.4082 +37978TIP3 H223998 0.961 9.827 2.438 -1.1686 -1.3427 1.6285 +37979TIP3 OH223999 6.112 9.558 19.696 0.0806 -0.1422 -0.7945 +37979TIP3 H124000 6.135 9.645 19.729 1.3032 -0.2189 -1.4102 +37979TIP3 H224001 6.195 9.519 19.671 -0.5988 -0.9505 -1.8590 +37980TIP3 OH224002 8.565 4.972 20.552 0.9794 -0.0523 -0.2545 +37980TIP3 H124003 8.500 5.035 20.583 -0.2130 -1.7637 0.9695 +37980TIP3 H224004 8.552 4.969 20.457 0.2733 0.6910 -0.1926 +37981TIP3 OH224005 2.193 11.153 20.959 -0.3000 0.4557 0.5899 +37981TIP3 H124006 2.139 11.232 20.960 0.4725 0.9877 1.3665 +37981TIP3 H224007 2.282 11.184 20.942 0.0027 -0.2498 0.8473 +37982TIP3 OH224008 10.335 6.591 2.079 0.1157 0.3709 -0.3587 +37982TIP3 H124009 10.247 6.570 2.047 0.1694 0.4190 -0.5374 +37982TIP3 H224010 10.339 6.552 2.166 -0.4605 1.2541 0.0823 +37983TIP3 OH224011 6.690 7.856 0.344 0.8231 -0.5031 -0.2153 +37983TIP3 H124012 6.743 7.856 0.424 -0.4538 -1.0353 0.6631 +37983TIP3 H224013 6.616 7.913 0.363 0.0853 -1.2575 -0.7226 +37984TIP3 OH224014 4.373 3.958 20.460 0.3926 -0.1404 -0.1629 +37984TIP3 H124015 4.386 4.051 20.440 -1.3148 0.3412 0.7159 +37984TIP3 H224016 4.423 3.912 20.393 -0.8089 1.3857 -2.2303 +37985TIP3 OH224017 0.707 6.868 21.997 0.3788 0.5071 -0.9379 +37985TIP3 H124018 0.621 6.865 21.956 0.3043 -2.5304 -0.7801 +37985TIP3 H224019 0.766 6.893 21.926 -0.4925 1.7760 -1.2543 +37986TIP3 OH224020 1.513 8.479 21.527 0.1641 0.2183 -0.0168 +37986TIP3 H124021 1.439 8.438 21.480 -0.1056 0.2314 0.3938 +37986TIP3 H224022 1.513 8.570 21.495 0.9906 -0.1751 -1.2056 +37987TIP3 OH224023 2.160 0.047 0.793 -0.5016 0.1290 -0.6114 +37987TIP3 H124024 2.212 0.023 0.717 -1.3761 -0.1835 -1.1284 +37987TIP3 H224025 2.154 0.143 0.788 1.3302 0.3316 0.3485 +37988TIP3 OH224026 1.581 1.035 1.686 0.1201 -0.2301 0.3376 +37988TIP3 H124027 1.647 1.085 1.733 0.7852 0.2829 -1.0737 +37988TIP3 H224028 1.511 1.022 1.749 0.4849 1.3972 1.1338 +37989TIP3 OH224029 8.354 9.080 1.848 -0.1099 0.7779 0.1013 +37989TIP3 H124030 8.284 9.020 1.822 -0.8775 2.3512 -1.7274 +37989TIP3 H224031 8.434 9.029 1.840 -0.8293 -0.3084 -0.3519 +37990TIP3 OH224032 9.669 9.914 0.613 -0.3468 0.0023 -0.0757 +37990TIP3 H124033 9.651 9.958 0.697 0.3232 -0.4410 0.3122 +37990TIP3 H224034 9.742 9.856 0.632 0.1870 0.3104 -1.1144 +37991TIP3 OH224035 2.900 7.243 1.338 0.4983 0.5594 0.1898 +37991TIP3 H124036 2.827 7.216 1.394 1.0105 1.8094 1.5325 +37991TIP3 H224037 2.915 7.335 1.360 2.1680 0.4721 -0.3894 +37992TIP3 OH224038 10.961 0.261 1.964 -0.2513 0.1463 -0.1098 +37992TIP3 H124039 10.873 0.281 1.931 -0.2377 0.9339 0.3134 +37992TIP3 H224040 10.946 0.219 2.048 -0.2250 0.4204 0.0339 +37993TIP3 OH224041 2.371 6.612 18.844 0.4749 0.2462 -0.3912 +37993TIP3 H124042 2.421 6.554 18.788 -0.4350 -1.0303 0.0761 +37993TIP3 H224043 2.299 6.642 18.789 0.5397 0.3581 -0.4152 +37994TIP3 OH224044 4.086 7.640 20.500 0.2862 0.6023 0.5357 +37994TIP3 H124045 4.039 7.593 20.568 -1.3452 0.4575 -0.6316 +37994TIP3 H224046 4.140 7.573 20.458 -1.8110 -0.2891 -0.9346 +37995TIP3 OH224047 7.495 11.176 20.990 -0.1413 0.4634 0.3568 +37995TIP3 H124048 7.520 11.260 20.951 0.9311 0.4813 1.0476 +37995TIP3 H224049 7.503 11.190 21.084 -1.0809 -0.0816 0.5333 +37996TIP3 OH224050 8.462 9.435 1.068 -0.5708 -0.2613 -0.4933 +37996TIP3 H124051 8.491 9.368 1.007 0.1800 0.6482 -1.1726 +37996TIP3 H224052 8.496 9.407 1.153 -0.6142 -0.9360 -0.6958 +37997TIP3 OH224053 9.387 6.402 20.862 0.1371 -0.0514 -0.0252 +37997TIP3 H124054 9.414 6.328 20.916 2.7078 1.6705 1.2643 +37997TIP3 H224055 9.449 6.402 20.789 -0.8335 -0.0297 -0.8726 +37998TIP3 OH224056 4.915 8.207 19.895 0.0210 -0.1772 -0.2046 +37998TIP3 H124057 4.910 8.232 19.988 0.5519 0.3410 -0.3065 +37998TIP3 H224058 4.912 8.112 19.896 -0.0164 -0.1770 0.3429 +37999TIP3 OH224059 3.277 0.111 1.407 -0.2470 0.3424 0.3570 +37999TIP3 H124060 3.332 0.040 1.442 -0.0945 0.6959 0.8428 +37999TIP3 H224061 3.311 0.190 1.449 -1.6898 0.4665 1.3244 +38000TIP3 OH224062 5.850 6.426 21.662 0.7472 -0.9761 -0.2179 +38000TIP3 H124063 5.938 6.443 21.629 -0.1106 1.1578 -1.6319 +38000TIP3 H224064 5.855 6.339 21.701 2.8260 -2.0423 -2.6140 +38001TIP3 OH224065 9.296 11.015 21.913 0.5394 -0.0492 -0.6714 +38001TIP3 H124066 9.327 11.092 21.961 0.2555 0.8320 -1.8587 +38001TIP3 H224067 9.344 10.941 21.952 0.8054 0.7171 0.4897 +38002TIP3 OH224068 6.383 7.507 20.022 0.2778 0.0940 0.0966 +38002TIP3 H124069 6.291 7.531 20.012 0.4120 1.5833 1.8434 +38002TIP3 H224070 6.401 7.518 20.115 2.7581 1.9789 -0.4790 +38003TIP3 OH224071 4.176 6.654 2.277 -0.9565 -0.4377 0.4181 +38003TIP3 H124072 4.158 6.635 2.185 0.8896 0.2078 -0.1202 +38003TIP3 H224073 4.207 6.744 2.277 1.1196 -1.0783 1.3286 +38004TIP3 OH224074 3.974 4.952 2.017 0.3250 -0.1462 -0.0561 +38004TIP3 H124075 3.891 4.997 2.000 0.2876 0.2239 1.0245 +38004TIP3 H224076 3.948 4.866 2.050 0.3666 -0.1064 0.0825 +38005TIP3 OH224077 0.030 1.511 0.776 0.6347 -0.4917 0.3125 +38005TIP3 H124078 0.119 1.495 0.743 1.2090 -0.4993 1.7964 +38005TIP3 H224079 0.028 1.604 0.797 0.6972 -0.7145 1.3733 +38006TIP3 OH224080 10.010 6.931 19.662 0.7085 -0.2577 0.1669 +38006TIP3 H124081 10.046 6.881 19.735 0.4802 -0.2531 0.2818 +38006TIP3 H224082 10.037 7.022 19.679 2.7963 -0.5796 -1.0361 +38007TIP3 OH224083 4.618 6.247 22.016 0.0555 -0.1013 0.3415 +38007TIP3 H124084 4.528 6.219 21.998 0.5230 -0.9156 -0.8774 +38007TIP3 H224085 4.653 6.180 22.074 -0.0068 0.0408 0.5483 +38008TIP3 OH224086 8.019 5.215 2.758 0.2932 -0.1767 -0.4711 +38008TIP3 H124087 8.013 5.202 2.663 -0.6053 -2.1795 -0.2128 +38008TIP3 H224088 7.989 5.131 2.794 -0.2104 0.8472 1.5930 +38009TIP3 OH224089 9.005 7.658 0.886 0.2752 0.5162 -0.4985 +38009TIP3 H124090 8.995 7.571 0.926 -0.7983 1.2088 0.8200 +38009TIP3 H224091 9.031 7.640 0.795 -0.0834 -1.1827 -0.2949 +38010TIP3 OH224092 4.751 9.531 20.429 -0.4787 0.5948 0.5497 +38010TIP3 H124093 4.783 9.519 20.519 0.9942 -1.6741 -0.1869 +38010TIP3 H224094 4.804 9.604 20.395 1.8369 -1.0709 0.3585 +38011TIP3 OH224095 6.345 9.887 1.342 -0.0080 -0.7094 -0.6182 +38011TIP3 H124096 6.321 9.971 1.382 -0.3637 -1.3788 0.6423 +38011TIP3 H224097 6.440 9.891 1.334 0.0187 -0.3215 -0.2208 +38012TIP3 OH224098 5.444 9.823 2.818 1.0839 0.6327 -0.0203 +38012TIP3 H124099 5.498 9.808 2.895 -0.2763 0.6087 0.9493 +38012TIP3 H224100 5.362 9.858 2.852 -0.3667 -1.3860 -1.2408 +38013TIP3 OH224101 6.922 2.441 20.275 0.1748 -0.5522 0.2392 +38013TIP3 H124102 6.969 2.487 20.206 0.6543 -0.0173 0.9046 +38013TIP3 H224103 6.941 2.349 20.261 3.1656 -0.2654 1.6848 +38014TIP3 OH224104 8.628 2.338 21.398 0.2978 0.2096 0.1690 +38014TIP3 H124105 8.671 2.399 21.458 0.1131 -1.0016 1.5753 +38014TIP3 H224106 8.653 2.251 21.429 -0.2772 -0.4668 -1.1670 +38015TIP3 OH224107 10.261 6.975 21.782 -0.4900 0.1397 0.6420 +38015TIP3 H124108 10.357 6.967 21.783 -0.5345 -1.4200 -1.4635 +38015TIP3 H224109 10.245 7.063 21.748 0.1413 1.2391 3.0177 +38016TIP3 OH224110 1.329 1.928 21.596 -0.0386 -0.0177 0.2026 +38016TIP3 H124111 1.346 1.854 21.654 2.1836 -0.2085 -0.5907 +38016TIP3 H224112 1.402 1.926 21.534 0.3718 3.1268 0.4496 +38017TIP3 OH224113 4.698 11.449 3.760 0.1178 0.2051 -0.6114 +38017TIP3 H124114 4.714 11.540 3.783 -0.3234 -0.0308 0.7319 +38017TIP3 H224115 4.616 11.451 3.709 -0.7719 0.4221 0.7764 +38018TIP3 OH224116 11.148 2.724 20.344 -0.2410 -0.7540 0.0003 +38018TIP3 H124117 11.218 2.741 20.281 -1.4992 -0.8756 -1.4999 +38018TIP3 H224118 11.114 2.811 20.365 -1.5208 -0.8381 -1.5586 +38019TIP3 OH224119 4.555 6.952 0.555 -0.3084 -0.4214 0.3974 +38019TIP3 H124120 4.643 6.964 0.518 -0.9976 1.2156 -0.8209 +38019TIP3 H224121 4.570 6.942 0.649 1.2445 -1.2962 0.1135 +38020TIP3 OH224122 1.984 0.648 22.038 -0.4182 0.2622 0.1230 +38020TIP3 H124123 1.931 0.617 22.111 -2.2407 1.2332 -0.7033 +38020TIP3 H224124 2.027 0.727 22.070 -0.5973 0.2521 0.3849 +38021TIP3 OH224125 2.304 2.342 3.671 0.4072 -0.8035 0.5345 +38021TIP3 H124126 2.229 2.353 3.730 0.1297 -0.0575 0.0446 +38021TIP3 H224127 2.265 2.339 3.584 0.6582 -3.3928 0.4338 +38022TIP3 OH224128 11.162 6.579 19.432 -0.4791 -0.2784 -0.4656 +38022TIP3 H124129 11.155 6.673 19.444 -2.5607 -0.5342 0.7505 +38022TIP3 H224130 11.257 6.562 19.430 0.0764 1.4668 2.8110 +38023TIP3 OH224131 9.056 9.666 1.192 0.0879 -0.4207 -0.4150 +38023TIP3 H124132 8.966 9.633 1.199 0.4026 -1.4164 -0.9599 +38023TIP3 H224133 9.060 9.705 1.105 0.2664 -0.6195 -0.4951 +38024TIP3 OH224134 2.270 9.816 19.820 0.4509 0.7702 0.0088 +38024TIP3 H124135 2.192 9.785 19.775 0.5522 0.8880 -0.2466 +38024TIP3 H224136 2.336 9.749 19.804 0.4154 0.6884 0.1947 +38025TIP3 OH224137 4.999 5.853 20.919 -0.6371 0.0697 -0.3770 +38025TIP3 H124138 5.006 5.932 20.973 0.3725 -0.8586 0.9285 +38025TIP3 H224139 4.931 5.801 20.961 -0.7459 -0.1015 -0.7641 +38026TIP3 OH224140 0.398 7.794 22.443 -0.3034 0.5183 -0.3041 +38026TIP3 H124141 0.365 7.708 22.413 0.1910 -0.4685 1.8318 +38026TIP3 H224142 0.452 7.825 22.370 0.3168 -1.4456 -0.7378 +38027TIP3 OH224143 1.518 6.595 0.849 0.2632 0.5398 0.6526 +38027TIP3 H124144 1.448 6.533 0.870 0.7211 0.4547 2.0168 +38027TIP3 H224145 1.501 6.671 0.905 0.8998 0.7830 0.5287 +38028TIP3 OH224146 7.755 8.140 0.794 0.1290 0.0654 0.1198 +38028TIP3 H124147 7.815 8.119 0.865 0.2915 -0.6101 -0.2096 +38028TIP3 H224148 7.679 8.084 0.811 0.3440 -0.4125 -0.4684 +38029TIP3 OH224149 0.827 2.911 2.080 0.6478 0.6561 -0.2525 +38029TIP3 H124150 0.760 2.973 2.051 -0.5378 -0.7326 -0.6260 +38029TIP3 H224151 0.840 2.931 2.173 1.4635 2.4698 -0.7217 +38030TIP3 OH224152 6.612 8.842 0.087 -0.3672 -0.0559 0.3460 +38030TIP3 H124153 6.546 8.858 0.154 -2.3522 -1.9215 -1.0459 +38030TIP3 H224154 6.585 8.896 0.013 2.0529 2.3321 1.0315 +38031TIP3 OH224155 4.018 6.680 3.477 0.4111 -0.3426 -0.2205 +38031TIP3 H124156 4.053 6.664 3.389 -1.4207 -0.4860 -0.9869 +38031TIP3 H224157 3.929 6.711 3.461 -0.0593 -0.6415 1.6034 +38032TIP3 OH224158 6.847 8.002 0.133 -0.2319 -0.3510 -1.1950 +38032TIP3 H124159 6.792 7.937 0.174 3.9928 -3.2375 0.6275 +38032TIP3 H224160 6.813 8.011 0.044 -2.3646 -3.3494 -0.7984 +38033TIP3 OH224161 0.480 2.734 18.554 0.1085 0.8847 -0.3593 +38033TIP3 H124162 0.498 2.826 18.537 -1.2866 1.4891 1.1296 +38033TIP3 H224163 0.387 2.731 18.575 0.2371 -0.7827 0.1510 +38034TIP3 OH224164 5.416 7.758 22.037 0.0530 0.3815 0.0476 +38034TIP3 H124165 5.340 7.700 22.035 0.1332 0.2783 0.0245 +38034TIP3 H224166 5.378 7.846 22.031 -0.1385 0.3983 1.2897 +38035TIP3 OH224167 7.963 10.854 1.911 0.0552 0.0799 0.5365 +38035TIP3 H124168 8.006 10.793 1.971 0.3708 0.5885 0.8398 +38035TIP3 H224169 8.035 10.909 1.878 -0.1114 -0.2137 -0.3301 +38036TIP3 OH224170 9.128 11.532 21.771 0.4357 0.0799 -0.3627 +38036TIP3 H124171 9.206 11.539 21.716 1.1650 0.6485 0.7074 +38036TIP3 H224172 9.087 11.618 21.765 0.1575 -0.0604 -0.5162 +38037TIP3 OH224173 1.065 7.939 18.554 0.5017 0.2049 0.0384 +38037TIP3 H124174 0.984 7.888 18.558 1.0530 -0.6726 0.4766 +38037TIP3 H224175 1.037 8.030 18.563 -0.2899 -0.1909 2.1172 +38038TIP3 OH224176 9.654 5.492 3.699 -0.1983 0.2493 -0.0251 +38038TIP3 H124177 9.732 5.532 3.737 -0.5269 2.5553 -1.5237 +38038TIP3 H224178 9.660 5.513 3.605 -2.3565 0.0844 -0.2484 +38039TIP3 OH224179 7.582 5.126 20.443 -0.5965 0.1111 0.0314 +38039TIP3 H124180 7.565 5.049 20.388 -1.0043 0.2468 -0.0359 +38039TIP3 H224181 7.626 5.091 20.520 1.3741 0.0784 -1.0264 +38040TIP3 OH224182 6.485 4.793 0.207 0.6037 -0.5852 0.6997 +38040TIP3 H124183 6.517 4.835 0.127 1.0518 1.5416 1.9247 +38040TIP3 H224184 6.482 4.864 0.271 -1.0996 -1.9475 2.1961 +38041TIP3 OH224185 7.102 5.800 18.980 -0.6044 0.4837 0.6642 +38041TIP3 H124186 7.034 5.777 19.043 -1.4878 -0.5034 -0.6121 +38041TIP3 H224187 7.154 5.720 18.971 -0.3974 0.6632 0.2449 +38042TIP3 OH224188 1.837 8.052 3.817 -0.0077 0.0616 -0.2919 +38042TIP3 H124189 1.748 8.050 3.784 -0.9662 0.0826 2.0923 +38042TIP3 H224190 1.842 8.134 3.867 1.0776 -0.3087 0.2440 +38043TIP3 OH224191 9.058 10.548 18.613 0.6942 0.5169 0.1121 +38043TIP3 H124192 9.023 10.480 18.670 1.0743 2.5389 2.9345 +38043TIP3 H224193 8.985 10.609 18.599 0.8898 0.5754 -0.7520 +38044TIP3 OH224194 1.354 9.440 1.747 -0.0341 -0.2914 -0.1123 +38044TIP3 H124195 1.430 9.416 1.694 -0.5565 1.4458 -1.7904 +38044TIP3 H224196 1.288 9.466 1.683 -0.9030 1.3978 1.3725 +38045TIP3 OH224197 4.863 5.276 2.963 -0.0059 -0.3270 0.6755 +38045TIP3 H124198 4.800 5.309 2.898 0.6180 -0.8739 -0.2353 +38045TIP3 H224199 4.809 5.237 3.031 -0.6884 0.5983 0.6827 +38046TIP3 OH224200 6.761 2.353 21.273 0.0770 -0.1615 0.2208 +38046TIP3 H124201 6.837 2.309 21.311 -0.3198 -0.9633 0.0926 +38046TIP3 H224202 6.777 2.353 21.179 -1.6086 -3.4315 -0.2176 +38047TIP3 OH224203 8.407 5.346 2.176 0.4909 0.1536 0.3864 +38047TIP3 H124204 8.323 5.357 2.132 0.9039 -0.0639 -0.4712 +38047TIP3 H224205 8.398 5.265 2.227 -0.0755 0.5471 0.9267 +38048TIP3 OH224206 2.993 5.311 21.511 -1.0515 -0.9596 0.5883 +38048TIP3 H124207 2.936 5.380 21.477 -1.1968 -1.4095 -0.0863 +38048TIP3 H224208 2.938 5.234 21.515 -0.2557 -1.6734 -1.0752 +38049TIP3 OH224209 10.938 2.489 20.481 -0.4116 -0.1044 -0.1593 +38049TIP3 H124210 10.956 2.484 20.387 -0.7217 1.2005 -0.3078 +38049TIP3 H224211 11.025 2.491 20.521 -0.2740 -0.3475 -0.4437 +38050TIP3 OH224212 10.070 6.148 1.206 0.6939 0.4033 -0.3958 +38050TIP3 H124213 10.000 6.205 1.238 1.0266 0.7727 -0.3312 +38050TIP3 H224214 10.024 6.076 1.164 0.2794 0.9692 -0.9167 +38051TIP3 OH224215 8.848 6.537 22.084 0.2802 0.1637 -0.5139 +38051TIP3 H124216 8.918 6.578 22.134 0.8199 -1.2280 -0.0714 +38051TIP3 H224217 8.767 6.573 22.121 0.6842 -0.5008 1.1114 +38052TIP3 OH224218 3.599 0.553 0.463 -0.5250 0.5231 -0.3800 +38052TIP3 H124219 3.579 0.488 0.395 -1.3986 0.8347 -0.4420 +38052TIP3 H224220 3.545 0.527 0.538 2.0524 -1.1158 1.0369 +38053TIP3 OH224221 11.479 6.963 2.321 -0.5849 0.6168 0.2730 +38053TIP3 H124222 11.490 7.029 2.253 0.1787 -0.6871 -0.9321 +38053TIP3 H224223 11.557 6.909 2.314 -1.2314 -0.4728 1.1561 +38054TIP3 OH224224 4.513 11.022 0.718 -0.2256 -0.0007 0.3609 +38054TIP3 H124225 4.585 11.028 0.782 -0.0160 -1.0728 0.2557 +38054TIP3 H224226 4.553 11.046 0.635 0.2159 -1.2448 0.1842 +38055TIP3 OH224227 4.644 4.519 19.677 0.5519 -0.2234 0.2164 +38055TIP3 H124228 4.730 4.508 19.719 1.1095 -4.7634 -1.4656 +38055TIP3 H224229 4.582 4.478 19.738 0.0431 0.5005 0.1921 +38056TIP3 OH224230 7.018 0.443 0.938 0.2444 0.7792 -0.2170 +38056TIP3 H124231 6.967 0.517 0.905 0.8385 0.5338 -1.8084 +38056TIP3 H224232 6.978 0.366 0.896 0.0131 0.2356 0.9452 +38057TIP3 OH224233 0.631 6.738 20.599 -0.3932 0.2407 0.1453 +38057TIP3 H124234 0.653 6.647 20.618 0.8347 0.5672 0.3706 +38057TIP3 H224235 0.614 6.739 20.505 0.1874 -0.1199 0.0288 +38058TIP3 OH224236 10.643 10.736 1.846 -0.7612 0.1674 -0.2418 +38058TIP3 H124237 10.681 10.757 1.931 0.0219 -0.7801 -0.3427 +38058TIP3 H224238 10.705 10.771 1.782 -1.3599 0.9009 -0.4358 +38059TIP3 OH224239 4.243 6.313 20.156 -0.1471 -0.0901 -0.4719 +38059TIP3 H124240 4.294 6.262 20.220 3.0795 0.3463 -2.4479 +38059TIP3 H224241 4.264 6.404 20.175 -1.0895 0.1833 -0.6870 +38060TIP3 OH224242 7.330 9.470 20.893 0.0755 0.2940 -0.0409 +38060TIP3 H124243 7.320 9.385 20.937 -0.0775 0.7089 0.7310 +38060TIP3 H224244 7.400 9.455 20.830 0.2394 -0.3373 0.2761 +38061TIP3 OH224245 8.832 6.714 20.213 -0.3599 0.1151 0.5226 +38061TIP3 H124246 8.804 6.626 20.240 0.7442 -0.4528 -0.0961 +38061TIP3 H224247 8.895 6.698 20.143 -0.0184 1.4105 0.5155 +38062TIP3 OH224248 0.881 4.645 18.952 0.0447 0.1705 0.6397 +38062TIP3 H124249 0.842 4.634 18.865 0.9470 0.4812 0.1839 +38062TIP3 H224250 0.877 4.739 18.969 -0.6995 0.0511 1.2274 +38063TIP3 OH224251 9.207 1.166 0.138 -0.3406 -0.0636 -0.2981 +38063TIP3 H124252 9.151 1.196 0.209 -0.1055 -0.5355 0.0866 +38063TIP3 H224253 9.146 1.149 0.066 -0.4044 2.2902 -0.8908 +38064TIP3 OH224254 7.463 8.660 2.269 0.4570 -0.7132 0.4774 +38064TIP3 H124255 7.375 8.656 2.307 1.6304 -0.2532 3.5677 +38064TIP3 H224256 7.483 8.570 2.246 -0.8586 -0.7992 -0.4047 +38065TIP3 OH224257 9.402 9.788 20.398 -0.4799 0.7064 -0.1115 +38065TIP3 H124258 9.381 9.880 20.385 -0.2046 0.6429 -1.0377 +38065TIP3 H224259 9.383 9.746 20.314 -0.4774 -0.0607 0.2583 +38066TIP3 OH224260 1.887 6.813 0.464 -0.2319 0.2559 -0.0786 +38066TIP3 H124261 1.831 6.832 0.540 2.9281 -0.2736 2.6264 +38066TIP3 H224262 1.898 6.718 0.466 1.2565 0.4151 -0.1040 +38067TIP3 OH224263 1.385 9.308 0.852 -0.0283 0.9994 0.0550 +38067TIP3 H124264 1.450 9.298 0.922 -0.0883 1.4412 0.1775 +38067TIP3 H224265 1.329 9.380 0.881 -0.9095 0.2747 0.1992 +38068TIP3 OH224266 0.968 6.403 2.813 -0.5147 0.1320 -0.0092 +38068TIP3 H124267 0.999 6.494 2.811 1.1321 -0.3490 1.3169 +38068TIP3 H224268 0.917 6.393 2.733 1.2034 1.5622 -1.3529 +38069TIP3 OH224269 10.271 5.458 19.883 0.0493 0.4700 0.0303 +38069TIP3 H124270 10.363 5.483 19.892 0.4428 -0.2478 -1.5943 +38069TIP3 H224271 10.259 5.444 19.789 -1.1238 -1.5534 0.4052 +38070TIP3 OH224272 2.879 1.821 19.409 0.1346 0.2495 -0.2649 +38070TIP3 H124273 2.863 1.775 19.491 0.0022 1.1572 0.2305 +38070TIP3 H224274 2.791 1.835 19.372 0.0851 1.1064 0.1544 +38071TIP3 OH224275 8.239 9.307 1.175 -0.2924 -1.1585 -0.0816 +38071TIP3 H124276 8.308 9.360 1.136 -1.8577 0.1834 -1.1637 +38071TIP3 H224277 8.230 9.232 1.116 -1.5446 0.0407 -1.4955 +38072TIP3 OH224278 1.310 3.525 1.655 0.2149 -0.2091 0.1670 +38072TIP3 H124279 1.254 3.511 1.579 1.3560 0.0904 -0.7620 +38072TIP3 H224280 1.316 3.620 1.663 -1.6874 -0.1720 2.0355 +38073TIP3 OH224281 4.601 4.441 20.626 -0.0932 -0.0894 0.3172 +38073TIP3 H124282 4.581 4.479 20.711 0.6904 1.9200 -0.3440 +38073TIP3 H224283 4.528 4.469 20.570 -0.9674 -1.9753 0.4344 +38074TIP3 OH224284 3.973 5.429 18.782 -0.6181 0.4121 -0.3999 +38074TIP3 H124285 3.927 5.513 18.781 -0.9928 0.2084 -0.3938 +38074TIP3 H224286 3.944 5.385 18.862 -0.1758 0.4083 -0.2372 +38075TIP3 OH224287 2.194 2.048 19.027 -0.4297 0.7911 -0.5790 +38075TIP3 H124288 2.261 1.980 19.027 0.3315 1.4743 1.3373 +38075TIP3 H224289 2.131 2.019 19.093 -0.4911 1.5621 -0.2901 +38076TIP3 OH224290 1.716 3.367 1.054 0.4121 -0.0677 0.1109 +38076TIP3 H124291 1.744 3.415 0.976 0.7885 -0.4855 -0.0148 +38076TIP3 H224292 1.698 3.279 1.023 -1.2856 0.2351 0.1483 +38077TIP3 OH224293 10.375 6.113 19.168 0.5913 0.5097 -0.4303 +38077TIP3 H124294 10.430 6.045 19.129 0.8637 0.0528 0.7318 +38077TIP3 H224295 10.288 6.097 19.131 0.5080 -0.8842 0.2984 +38078TIP3 OH224296 11.499 4.077 18.298 -0.4961 -0.0950 -0.2821 +38078TIP3 H124297 11.493 3.989 18.261 1.2481 -0.3903 0.0566 +38078TIP3 H224298 11.545 4.128 18.232 -0.5799 0.3041 -0.0350 +38079TIP3 OH224299 10.485 2.056 3.733 0.2207 -0.6997 0.0468 +38079TIP3 H124300 10.490 2.146 3.702 0.9954 -0.4672 0.8270 +38079TIP3 H224301 10.576 2.028 3.741 -0.0043 -1.3652 0.3705 +38080TIP3 OH224302 2.322 4.602 0.569 0.0084 0.4412 -0.0985 +38080TIP3 H124303 2.305 4.519 0.615 1.9299 0.0065 -0.0888 +38080TIP3 H224304 2.324 4.578 0.476 -0.4912 0.7028 -0.1852 +38081TIP3 OH224305 10.727 8.817 21.207 -0.5090 0.3512 -0.1736 +38081TIP3 H124306 10.633 8.804 21.221 -0.1918 -0.5809 1.3857 +38081TIP3 H224307 10.740 8.800 21.114 -1.5633 -1.7472 0.0038 +38082TIP3 OH224308 9.912 9.421 2.955 -0.0260 0.3560 -0.7537 +38082TIP3 H124309 9.878 9.456 2.873 -0.8702 0.2296 -0.4712 +38082TIP3 H224310 9.888 9.329 2.953 -0.4449 0.4446 -0.1811 +38083TIP3 OH224311 2.133 8.078 2.984 -0.2693 -0.2037 -0.0590 +38083TIP3 H124312 2.171 8.138 2.919 0.5161 -0.4363 0.1859 +38083TIP3 H224313 2.073 8.133 3.035 -0.6548 0.0492 -0.7720 +38084TIP3 OH224314 11.224 5.484 2.008 -0.0210 0.5118 0.2156 +38084TIP3 H124315 11.271 5.432 2.073 1.7903 2.2309 0.3814 +38084TIP3 H224316 11.257 5.454 1.923 1.0554 1.3307 0.3132 +38085TIP3 OH224317 11.430 3.377 0.381 0.2628 0.0834 0.0784 +38085TIP3 H124318 11.523 3.390 0.361 -0.0530 1.4878 -0.5818 +38085TIP3 H224319 11.416 3.283 0.367 1.2533 0.1068 -1.2523 +38086TIP3 OH224320 7.555 6.307 19.246 0.4398 -0.4786 0.0694 +38086TIP3 H124321 7.639 6.262 19.242 -0.3487 -2.0113 0.2214 +38086TIP3 H224322 7.520 6.286 19.332 -1.2443 -2.0646 -0.9169 +38087TIP3 OH224323 11.218 2.847 20.930 -0.1212 0.5258 0.0532 +38087TIP3 H124324 11.162 2.818 21.003 0.2744 -1.3172 -0.3348 +38087TIP3 H224325 11.242 2.937 20.953 -2.5995 1.1367 0.6095 +38088TIP3 OH224326 10.585 0.103 3.008 0.5076 -0.0269 -0.0245 +38088TIP3 H124327 10.644 0.139 3.075 -0.2480 2.6454 -0.7060 +38088TIP3 H224328 10.636 0.107 2.927 0.0073 0.6450 -0.3106 +38089TIP3 OH224329 0.814 10.061 21.318 0.1143 0.0199 0.1906 +38089TIP3 H124330 0.823 10.128 21.386 -0.1684 0.4839 -0.2250 +38089TIP3 H224331 0.838 10.106 21.237 -3.0714 0.5547 -0.5814 +38090TIP3 OH224332 3.871 7.706 1.341 -0.0351 -0.5956 -0.1888 +38090TIP3 H124333 3.779 7.716 1.319 -0.3571 -1.0342 0.9242 +38090TIP3 H224334 3.877 7.622 1.385 0.9107 -0.5897 -0.2708 +38091TIP3 OH224335 10.171 8.498 22.227 0.1891 -0.0319 0.4942 +38091TIP3 H124336 10.227 8.495 22.304 -0.1715 -0.5707 0.7398 +38091TIP3 H224337 10.170 8.590 22.201 0.6420 0.0851 0.8851 +38092TIP3 OH224338 4.327 1.209 20.011 0.3604 0.2884 0.0612 +38092TIP3 H124339 4.316 1.300 20.037 -3.1161 0.2047 -0.5514 +38092TIP3 H224340 4.313 1.209 19.917 2.8345 -0.6447 -0.3725 +38093TIP3 OH224341 4.959 6.170 21.761 -0.0993 -0.2498 0.0826 +38093TIP3 H124342 5.024 6.205 21.822 -1.3361 -1.5857 2.2790 +38093TIP3 H224343 4.997 6.088 21.729 -0.1729 -0.4248 0.4353 +38094TIP3 OH224344 8.942 5.159 1.939 0.6021 -0.0564 0.2874 +38094TIP3 H124345 8.969 5.086 1.995 1.0421 -0.2928 -0.2197 +38094TIP3 H224346 9.015 5.169 1.878 0.1263 0.2016 -0.2356 +38095TIP3 OH224347 1.613 2.687 1.186 -0.2031 -0.5809 -0.1382 +38095TIP3 H124348 1.641 2.616 1.245 0.0159 -0.8248 -0.5292 +38095TIP3 H224349 1.684 2.693 1.122 -0.6291 -0.5904 -0.6128 +38096TIP3 OH224350 9.902 5.355 20.818 0.5989 -0.3392 0.0733 +38096TIP3 H124351 9.890 5.288 20.750 -0.2480 -0.3261 0.1980 +38096TIP3 H224352 9.816 5.364 20.858 0.9238 0.1748 0.6745 +38097TIP3 OH224353 2.991 5.382 20.487 0.1161 -0.0713 -0.3255 +38097TIP3 H124354 2.959 5.336 20.410 -0.1931 0.0508 -0.2724 +38097TIP3 H224355 3.086 5.377 20.480 0.2533 2.7437 -2.4671 +38098TIP3 OH224356 1.381 5.309 21.582 0.0884 -0.2425 -0.8522 +38098TIP3 H124357 1.451 5.246 21.568 1.0772 -0.3281 3.1086 +38098TIP3 H224358 1.420 5.394 21.559 1.1105 -0.4411 0.0350 +38099TIP3 OH224359 2.355 2.699 2.435 0.2439 -0.5221 0.1161 +38099TIP3 H124360 2.363 2.607 2.412 0.4304 -0.6327 0.6267 +38099TIP3 H224361 2.378 2.746 2.354 -0.9790 -0.9303 -0.4828 +38100TIP3 OH224362 3.407 4.469 22.055 0.4246 -0.1844 0.1251 +38100TIP3 H124363 3.424 4.558 22.023 -0.6241 0.3193 0.9170 +38100TIP3 H224364 3.378 4.421 21.978 2.5248 -0.3194 -0.6676 +38101TIP3 OH224365 1.204 4.194 21.683 -0.1842 -0.4480 0.0599 +38101TIP3 H124366 1.289 4.205 21.639 -1.2748 1.2535 -1.8028 +38101TIP3 H224367 1.224 4.197 21.776 1.6682 1.4934 -0.3233 +38102TIP3 OH224368 8.755 7.364 3.237 -0.3214 0.3698 -0.5846 +38102TIP3 H124369 8.714 7.327 3.315 0.7606 -1.0042 -0.6300 +38102TIP3 H224370 8.709 7.447 3.223 -1.2403 0.1504 0.8913 +38103TIP3 OH224371 5.168 10.348 20.371 0.0090 -0.2270 0.2186 +38103TIP3 H124372 5.137 10.406 20.302 1.0370 -0.5662 -0.5525 +38103TIP3 H224373 5.262 10.365 20.376 0.1425 -1.0625 0.7110 +38104TIP3 OH224374 8.052 0.555 19.270 0.1946 -0.0637 0.2538 +38104TIP3 H124375 8.047 0.596 19.184 1.5558 0.6717 0.4979 +38104TIP3 H224376 8.116 0.484 19.259 -0.6053 -0.8189 0.3490 +38105TIP3 OH224377 9.844 5.906 2.330 0.0224 -0.0139 0.1767 +38105TIP3 H124378 9.939 5.897 2.320 -0.3198 -1.6235 -2.6313 +38105TIP3 H224379 9.822 5.979 2.272 -0.6501 -1.0556 -0.9166 +38106TIP3 OH224380 10.341 8.572 19.523 0.1775 -0.1170 -0.5629 +38106TIP3 H124381 10.312 8.663 19.512 1.3515 0.2319 -0.9463 +38106TIP3 H224382 10.300 8.543 19.604 0.8392 1.2111 0.2849 +38107TIP3 OH224383 9.753 4.237 4.204 0.3173 -0.3797 0.2213 +38107TIP3 H124384 9.783 4.324 4.178 -0.1439 -0.6484 -1.2977 +38107TIP3 H224385 9.669 4.253 4.248 1.1596 0.0878 1.7564 +38108TIP3 OH224386 8.440 5.542 20.520 -0.1544 0.2898 -0.1211 +38108TIP3 H124387 8.466 5.610 20.458 1.7761 -1.5869 -1.5284 +38108TIP3 H224388 8.351 5.517 20.493 -0.7637 1.9536 0.2191 +38109TIP3 OH224389 6.090 7.216 0.549 -0.3499 0.5569 -0.0842 +38109TIP3 H124390 6.072 7.185 0.460 1.4981 1.6045 -0.8897 +38109TIP3 H224391 6.139 7.297 0.537 -1.5132 1.6450 1.9346 +38110TIP3 OH224392 2.793 3.698 21.397 0.4798 -0.3429 -0.0531 +38110TIP3 H124393 2.711 3.719 21.353 0.8621 -0.5174 -0.8562 +38110TIP3 H224394 2.827 3.621 21.351 1.4420 0.1458 -0.1920 +38111TIP3 OH224395 4.976 6.597 18.644 -0.0106 -0.7734 -0.1627 +38111TIP3 H124396 4.923 6.604 18.724 1.4330 0.4166 0.7436 +38111TIP3 H224397 4.926 6.645 18.579 -0.7048 -0.8490 0.3004 +38112TIP3 OH224398 10.214 3.692 2.499 0.1298 0.0697 0.1602 +38112TIP3 H124399 10.205 3.741 2.581 -0.1683 -0.0787 0.2171 +38112TIP3 H224400 10.268 3.748 2.444 0.8786 -0.1173 0.6898 +38113TIP3 OH224401 11.047 4.702 3.143 -0.2692 -0.3074 -0.1724 +38113TIP3 H124402 11.001 4.652 3.211 -1.9424 1.1368 -0.1606 +38113TIP3 H224403 11.031 4.653 3.062 0.7131 -1.3972 0.2756 +38114TIP3 OH224404 6.846 10.084 19.465 0.3018 -0.4245 -0.1424 +38114TIP3 H124405 6.854 10.161 19.521 -0.5214 -0.7373 0.4284 +38114TIP3 H224406 6.798 10.020 19.519 -0.3114 -0.8142 -1.1220 +38115TIP3 OH224407 5.226 8.007 1.478 -0.2235 0.2662 0.0818 +38115TIP3 H124408 5.144 7.960 1.467 -0.5382 1.1347 -1.7422 +38115TIP3 H224409 5.294 7.940 1.477 -0.8817 -0.4646 1.6777 +38116TIP3 OH224410 6.182 0.124 22.159 -0.1997 -0.2126 -0.5931 +38116TIP3 H124411 6.204 0.031 22.149 -0.1935 -0.4080 0.9592 +38116TIP3 H224412 6.264 0.165 22.184 -0.2883 0.1430 -0.8876 +38117TIP3 OH224413 8.172 0.189 21.630 0.6074 -0.4805 -0.1592 +38117TIP3 H124414 8.106 0.228 21.573 0.2064 0.4756 0.9201 +38117TIP3 H224415 8.254 0.228 21.602 0.2707 0.8358 0.5955 +38118TIP3 OH224416 0.514 2.914 22.319 -0.3094 -0.0903 -0.0140 +38118TIP3 H124417 0.599 2.950 22.296 -0.0400 -0.5329 0.2795 +38118TIP3 H224418 0.470 2.901 22.235 0.0515 -0.2009 -0.1893 +38119TIP3 OH224419 10.442 5.338 22.060 0.3905 -0.1360 -1.0786 +38119TIP3 H124420 10.391 5.258 22.071 0.4696 -0.1167 -0.5201 +38119TIP3 H224421 10.533 5.310 22.075 0.4254 0.0405 -0.9529 +38120TIP3 OH224422 3.290 4.031 3.326 0.2031 0.0590 -0.6583 +38120TIP3 H124423 3.239 4.111 3.342 2.0364 0.9133 1.4396 +38120TIP3 H224424 3.345 4.053 3.251 0.5325 0.7171 -0.2359 +38121TIP3 OH224425 4.050 6.182 2.093 0.2043 -0.3717 -0.0445 +38121TIP3 H124426 3.982 6.116 2.080 1.2181 -1.6655 0.9937 +38121TIP3 H224427 4.132 6.137 2.075 0.8939 0.7856 0.0734 +38122TIP3 OH224428 11.278 3.921 22.334 0.6436 -0.2178 0.0419 +38122TIP3 H124429 11.213 3.985 22.305 1.9636 1.6113 0.9197 +38122TIP3 H224430 11.240 3.882 22.413 0.8647 1.3702 0.9766 +38123TIP3 OH224431 3.828 8.378 0.780 -0.5618 -0.0384 -0.1166 +38123TIP3 H124432 3.793 8.364 0.692 -0.2395 -1.2654 -0.0657 +38123TIP3 H224433 3.923 8.384 0.767 -0.5002 -0.3761 0.1683 +38124TIP3 OH224434 9.444 11.486 22.109 -0.4127 0.2725 -0.2035 +38124TIP3 H124435 9.389 11.561 22.131 -1.0128 -0.1314 -0.2973 +38124TIP3 H224436 9.526 11.524 22.077 0.3457 0.9092 2.2719 +38125TIP3 OH224437 8.560 4.836 1.078 -0.0944 -0.0227 -0.5633 +38125TIP3 H124438 8.613 4.876 1.010 -0.4352 0.0329 -0.7960 +38125TIP3 H224439 8.596 4.871 1.160 1.6385 -1.6216 -0.5766 +38126TIP3 OH224440 4.429 11.139 0.330 0.1184 0.1211 0.3735 +38126TIP3 H124441 4.374 11.173 0.401 -1.0256 -1.0693 0.1164 +38126TIP3 H224442 4.370 11.135 0.254 1.3147 1.3586 -0.6679 +38127TIP3 OH224443 3.301 3.193 0.225 0.2023 0.3418 -0.2606 +38127TIP3 H124444 3.390 3.222 0.246 0.3823 0.7638 -1.5083 +38127TIP3 H224445 3.312 3.101 0.200 0.1924 0.2376 0.1020 +38128TIP3 OH224446 1.386 6.160 19.402 -0.0896 -0.4863 0.1595 +38128TIP3 H124447 1.385 6.081 19.455 -1.1870 -0.7912 -0.2955 +38128TIP3 H224448 1.379 6.129 19.312 -0.4345 0.1231 -0.0336 +38129TIP3 OH224449 8.191 0.682 19.025 0.5883 -0.4619 0.1312 +38129TIP3 H124450 8.188 0.678 18.930 2.0663 1.5779 -0.0605 +38129TIP3 H224451 8.281 0.707 19.046 0.2318 -0.6295 2.0585 +38130TIP3 OH224452 7.991 5.862 20.193 -0.6125 -0.7273 -0.0564 +38130TIP3 H124453 8.038 5.885 20.273 -0.7883 -0.3803 -0.0501 +38130TIP3 H224454 7.975 5.768 20.200 1.2560 -1.1331 -0.6911 +38131TIP3 OH224455 5.442 1.128 2.428 -0.4654 0.1935 0.6997 +38131TIP3 H124456 5.473 1.039 2.412 0.6227 0.4129 1.4230 +38131TIP3 H224457 5.496 1.183 2.370 -0.2765 0.4803 1.1386 +38132TIP3 OH224458 1.737 3.997 3.552 -0.0960 0.0714 -0.0591 +38132TIP3 H124459 1.774 4.060 3.614 1.2693 0.1315 -0.9048 +38132TIP3 H224460 1.648 4.028 3.536 0.6110 1.9313 -0.6268 +38133TIP3 OH224461 7.255 3.349 0.985 -0.2414 0.9434 0.0089 +38133TIP3 H124462 7.233 3.270 1.035 -1.6461 0.9055 -0.6138 +38133TIP3 H224463 7.258 3.418 1.051 -0.5200 0.6225 0.3669 +38134TIP3 OH224464 1.849 3.563 2.536 -0.0461 -0.5126 -0.3803 +38134TIP3 H124465 1.785 3.588 2.602 0.6357 0.7106 -0.1420 +38134TIP3 H224466 1.797 3.528 2.464 -0.9600 0.1190 -0.0510 +38135TIP3 OH224467 0.189 5.086 20.523 0.0056 -0.4237 -0.3109 +38135TIP3 H124468 0.163 5.080 20.431 -1.9649 1.2566 0.0665 +38135TIP3 H224469 0.178 5.178 20.546 2.8603 -0.2760 1.0093 +38136TIP3 OH224470 6.895 4.745 22.352 0.0666 -0.3807 -0.1609 +38136TIP3 H124471 6.976 4.751 22.403 1.1742 -0.5085 -1.8077 +38136TIP3 H224472 6.891 4.827 22.303 -0.6728 -0.4804 -0.2779 +38137TIP3 OH224473 2.216 7.734 21.399 0.0879 -0.5052 0.0163 +38137TIP3 H124474 2.191 7.820 21.365 0.3354 -0.1837 0.6373 +38137TIP3 H224475 2.264 7.753 21.479 1.6396 -1.1515 -0.7306 +38138TIP3 OH224476 3.712 6.181 2.453 -0.6652 -0.1823 -0.2561 +38138TIP3 H124477 3.689 6.174 2.360 -0.2106 1.2898 -0.5076 +38138TIP3 H224478 3.672 6.104 2.493 -0.9901 -0.7753 -1.6447 +38139TIP3 OH224479 8.453 3.774 21.429 -0.4360 0.2972 -0.3013 +38139TIP3 H124480 8.540 3.737 21.438 -0.0325 0.2475 -3.3303 +38139TIP3 H224481 8.465 3.868 21.444 -0.4215 -0.0075 1.8679 +38140TIP3 OH224482 10.949 2.131 0.850 0.2501 -0.1223 -0.1998 +38140TIP3 H124483 10.956 2.165 0.939 -1.6745 1.0384 -0.4318 +38140TIP3 H224484 11.036 2.097 0.831 1.4161 1.8146 1.2364 +38141TIP3 OH224485 10.538 5.620 18.856 -0.0784 -0.2902 -0.1809 +38141TIP3 H124486 10.628 5.651 18.847 0.3316 -1.1167 0.7914 +38141TIP3 H224487 10.485 5.686 18.811 1.0308 0.0490 -1.0438 +38142TIP3 OH224488 8.478 9.216 18.929 -0.5531 0.3774 -0.1400 +38142TIP3 H124489 8.543 9.247 18.993 -1.7290 -0.5247 1.5808 +38142TIP3 H224490 8.516 9.237 18.844 1.0061 1.8032 0.8483 +38143TIP3 OH224491 10.720 8.627 0.458 0.4646 0.4722 0.4326 +38143TIP3 H124492 10.638 8.584 0.434 1.1272 -1.7788 1.9271 +38143TIP3 H224493 10.725 8.703 0.400 -0.6971 -1.5321 -2.5108 +38144TIP3 OH224494 10.300 8.164 18.738 -0.2981 0.0013 0.0805 +38144TIP3 H124495 10.362 8.188 18.669 0.1512 -0.1134 0.4386 +38144TIP3 H224496 10.281 8.247 18.783 0.4747 -0.1285 0.6808 +38145TIP3 OH224497 7.882 10.274 22.252 -0.0892 0.0443 -0.1755 +38145TIP3 H124498 7.966 10.227 22.258 0.4391 0.8518 -1.0025 +38145TIP3 H224499 7.818 10.206 22.232 0.4584 -0.5089 -0.0763 +38146TIP3 OH224500 5.783 5.047 2.724 0.3590 -0.6885 0.0150 +38146TIP3 H124501 5.847 5.116 2.743 -0.6417 0.8698 -1.8607 +38146TIP3 H224502 5.784 5.040 2.628 -0.6734 -2.2248 0.0825 +38147TIP3 OH224503 2.887 9.082 19.878 0.0503 0.6673 -0.6388 +38147TIP3 H124504 2.979 9.107 19.890 -0.3156 1.7012 0.2208 +38147TIP3 H224505 2.838 9.158 19.909 -1.1633 -1.0715 2.0722 +38148TIP3 OH224506 4.772 4.985 1.374 0.2394 -0.3179 -0.6726 +38148TIP3 H124507 4.759 5.067 1.421 -0.4131 0.1813 -1.6902 +38148TIP3 H224508 4.684 4.957 1.351 0.4796 -1.1630 -0.5919 +38149TIP3 OH224509 1.829 10.516 1.610 -0.2798 -0.4014 -0.3613 +38149TIP3 H124510 1.810 10.607 1.588 -0.1394 -0.1790 0.4013 +38149TIP3 H224511 1.756 10.489 1.665 1.2336 0.2915 2.1314 +38150TIP3 OH224512 11.443 7.874 18.290 -0.2512 0.1996 -0.3108 +38150TIP3 H124513 11.407 7.936 18.227 1.3098 3.6240 1.8153 +38150TIP3 H224514 11.536 7.868 18.268 0.1730 0.9018 1.1313 +38151TIP3 OH224515 5.115 2.777 19.358 0.7345 0.2475 -0.0911 +38151TIP3 H124516 5.194 2.725 19.344 0.1737 -0.7341 0.3106 +38151TIP3 H224517 5.096 2.815 19.272 0.1464 -1.6731 -0.8701 +38152TIP3 OH224518 2.387 8.160 1.406 -0.0920 0.4608 -0.9103 +38152TIP3 H124519 2.418 8.077 1.371 -0.5806 -0.2606 0.3054 +38152TIP3 H224520 2.460 8.220 1.393 0.7706 -0.4958 -0.6109 +38153TIP3 OH224521 5.972 9.291 2.426 -0.2500 0.0019 0.5465 +38153TIP3 H124522 6.053 9.306 2.474 0.0136 -0.3279 0.2071 +38153TIP3 H224523 5.962 9.368 2.370 -0.4934 0.3298 1.0354 +38154TIP3 OH224524 2.222 0.758 2.833 -0.0480 0.1701 -0.1399 +38154TIP3 H124525 2.287 0.822 2.806 -1.8587 0.8680 -3.4169 +38154TIP3 H224526 2.141 0.784 2.788 -2.0642 -1.8952 1.9322 +38155TIP3 OH224527 2.204 6.448 18.582 -0.0537 0.6589 -0.6857 +38155TIP3 H124528 2.109 6.459 18.573 -0.2048 -0.3150 -0.4521 +38155TIP3 H224529 2.238 6.537 18.590 -1.2300 0.9798 1.8687 +38156TIP3 OH224530 0.795 2.930 19.142 0.5493 0.3529 0.0922 +38156TIP3 H124531 0.872 2.941 19.198 0.8751 0.4704 -0.3803 +38156TIP3 H224532 0.739 3.004 19.165 1.1443 0.9925 -0.4800 +38157TIP3 OH224533 8.082 5.392 22.055 -0.7966 0.3478 0.3801 +38157TIP3 H124534 8.079 5.476 22.099 -1.1078 0.2459 0.5567 +38157TIP3 H224535 8.028 5.403 21.977 2.6991 1.7016 -2.0809 +38158TIP3 OH224536 1.207 3.994 19.905 -0.3994 -0.1946 0.3944 +38158TIP3 H124537 1.259 4.070 19.930 -0.6014 0.0160 0.1823 +38158TIP3 H224538 1.161 4.022 19.826 -0.1180 -0.6964 0.0469 +38159TIP3 OH224539 2.829 6.084 21.500 0.1740 -0.2753 -0.1435 +38159TIP3 H124540 2.808 6.012 21.441 -0.5550 -0.1301 -0.0696 +38159TIP3 H224541 2.786 6.062 21.582 0.1563 0.1223 -0.0438 +38160TIP3 OH224542 1.726 5.886 20.073 0.2333 0.0718 0.1843 +38160TIP3 H124543 1.767 5.869 19.989 0.9053 1.0699 0.2952 +38160TIP3 H224544 1.782 5.951 20.115 -1.2825 1.2628 0.4703 +38161TIP3 OH224545 10.381 5.553 1.054 -0.0698 0.8337 -0.1388 +38161TIP3 H124546 10.443 5.584 1.120 0.0439 -0.0859 0.2015 +38161TIP3 H224547 10.296 5.586 1.084 -0.0125 0.4694 0.4502 +38162TIP3 OH224548 0.309 2.367 2.188 0.4672 -0.1437 -0.1222 +38162TIP3 H124549 0.343 2.288 2.145 -1.6658 -0.5578 -1.1829 +38162TIP3 H224550 0.254 2.408 2.121 -0.1424 1.1030 1.1041 +38163TIP3 OH224551 5.528 7.230 19.637 0.3827 -0.1953 0.3147 +38163TIP3 H124552 5.616 7.265 19.626 0.1210 0.9827 1.5842 +38163TIP3 H224553 5.539 7.135 19.634 1.6716 -0.0612 0.2952 +38164TIP3 OH224554 3.967 7.549 19.686 0.0743 0.5039 0.0190 +38164TIP3 H124555 3.891 7.500 19.655 0.0004 0.3854 0.3806 +38164TIP3 H224556 4.042 7.503 19.650 0.0694 -0.6062 1.3347 +38165TIP3 OH224557 1.794 2.765 21.769 -0.1754 -0.4924 0.4793 +38165TIP3 H124558 1.864 2.706 21.739 -1.4123 -1.3663 -0.7958 +38165TIP3 H224559 1.719 2.744 21.713 -1.5655 0.2080 2.0005 +38166TIP3 OH224560 8.123 8.289 19.765 -0.5427 -0.3226 -0.0406 +38166TIP3 H124561 8.069 8.308 19.689 -0.4449 1.4250 0.2797 +38166TIP3 H224562 8.097 8.201 19.791 -0.2972 -1.1258 -2.2961 +38167TIP3 OH224563 5.001 8.460 2.806 0.0902 0.2428 -0.0364 +38167TIP3 H124564 5.095 8.449 2.791 0.0238 0.8200 -0.9536 +38167TIP3 H224565 4.960 8.394 2.752 -0.0297 -0.3267 0.7318 +38168TIP3 OH224566 8.622 2.085 19.597 0.0416 -0.2299 -0.1909 +38168TIP3 H124567 8.653 2.176 19.602 -0.5190 -0.0585 0.3472 +38168TIP3 H224568 8.591 2.075 19.507 0.7832 -0.1185 -0.4645 +38169TIP3 OH224569 5.383 1.133 21.781 -0.1622 -0.9856 0.0032 +38169TIP3 H124570 5.477 1.148 21.776 -0.0617 -1.9930 -1.7215 +38169TIP3 H224571 5.345 1.221 21.777 0.6673 -0.6083 0.1622 +38170TIP3 OH224572 9.690 0.317 2.235 0.5147 -0.0433 -0.0451 +38170TIP3 H124573 9.702 0.412 2.235 -2.1239 0.3632 0.5030 +38170TIP3 H224574 9.679 0.294 2.142 0.1422 0.3455 -0.0973 +38171TIP3 OH224575 11.008 0.687 21.685 0.1904 -0.1432 0.1467 +38171TIP3 H124576 10.973 0.610 21.640 0.7037 -0.0245 -0.4660 +38171TIP3 H224577 11.070 0.725 21.623 -1.8681 2.2203 -0.6434 +38172TIP3 OH224578 8.150 6.776 20.574 -0.1851 0.0186 -0.0878 +38172TIP3 H124579 8.241 6.765 20.600 0.3448 -0.1307 -1.8218 +38172TIP3 H224580 8.100 6.773 20.655 1.4652 1.5461 1.0546 +38173TIP3 OH224581 1.956 8.728 1.424 -0.0412 0.8628 -0.4401 +38173TIP3 H124582 1.925 8.748 1.513 -0.1633 -1.4810 0.0936 +38173TIP3 H224583 1.911 8.792 1.369 -1.0952 1.4330 1.0041 +38174TIP3 OH224584 2.081 1.424 0.050 -0.0762 0.0725 0.1113 +38174TIP3 H124585 2.061 1.330 0.047 -1.7600 0.4180 -0.6665 +38174TIP3 H224586 2.175 1.429 0.035 0.4654 -1.6054 2.3871 +38175TIP3 OH224587 5.934 8.314 19.678 0.5199 -0.3376 0.7651 +38175TIP3 H124588 5.964 8.372 19.749 3.3232 1.2759 -1.5072 +38175TIP3 H224589 6.015 8.274 19.645 -0.8095 -1.7955 -0.8656 +38176TIP3 OH224590 4.197 0.216 21.844 0.5169 -0.0759 -0.2941 +38176TIP3 H124591 4.280 0.244 21.805 0.1862 0.6265 -0.5083 +38176TIP3 H224592 4.184 0.274 21.919 1.4273 -1.7706 1.2628 +38177TIP3 OH224593 0.416 5.377 2.080 -0.2224 -0.0318 -0.0591 +38177TIP3 H124594 0.467 5.296 2.070 0.5937 0.1071 2.3236 +38177TIP3 H224595 0.479 5.440 2.115 -1.6275 0.6608 1.2952 +38178TIP3 OH224596 1.583 4.114 19.610 0.7540 0.3637 -0.7095 +38178TIP3 H124597 1.664 4.157 19.584 1.5116 -0.3104 0.4711 +38178TIP3 H224598 1.593 4.023 19.580 0.4594 0.2637 -0.5142 +38179TIP3 OH224599 1.452 4.638 22.188 0.3582 0.2348 0.4064 +38179TIP3 H124600 1.513 4.565 22.176 0.3895 0.5786 -2.0997 +38179TIP3 H224601 1.494 4.712 22.144 -0.6258 1.2279 1.0671 +38180TIP3 OH224602 11.209 0.221 20.970 0.0059 -0.1251 0.4227 +38180TIP3 H124603 11.216 0.282 20.896 -1.4073 -1.7275 -1.1268 +38180TIP3 H224604 11.242 0.138 20.936 0.1556 -0.6971 1.8904 +38181TIP3 OH224605 10.225 8.949 0.448 -0.3169 0.1772 -0.1884 +38181TIP3 H124606 10.270 8.945 0.533 0.6321 0.5996 -0.6548 +38181TIP3 H224607 10.147 8.895 0.460 -0.2012 0.2308 0.9547 +38182TIP3 OH224608 0.613 8.994 2.963 -0.5623 0.4631 -0.0950 +38182TIP3 H124609 0.685 8.969 2.905 -1.4859 0.3100 -1.2013 +38182TIP3 H224610 0.652 8.992 3.051 0.7057 0.1171 -0.6375 +38183TIP3 OH224611 5.689 9.855 21.971 -0.0529 0.0738 0.6020 +38183TIP3 H124612 5.745 9.879 22.046 0.5262 -0.6255 0.4018 +38183TIP3 H224613 5.615 9.808 22.011 -0.7638 1.3959 0.9150 +38184TIP3 OH224614 4.481 1.095 2.292 0.1604 0.0131 -0.0918 +38184TIP3 H124615 4.571 1.086 2.261 0.1750 -2.0481 0.3831 +38184TIP3 H224616 4.450 1.005 2.302 -1.2671 0.6392 1.7434 +38185TIP3 OH224617 7.939 8.070 19.778 0.3401 0.4675 0.1689 +38185TIP3 H124618 7.905 8.152 19.815 -2.4119 -0.4697 -0.0172 +38185TIP3 H224619 7.876 8.046 19.710 -0.3607 -2.9520 1.7795 +38186TIP3 OH224620 10.784 1.000 1.038 0.2570 0.6105 0.0092 +38186TIP3 H124621 10.748 0.914 1.013 1.5970 0.2660 -0.8206 +38186TIP3 H224622 10.750 1.060 0.972 -1.9876 1.0817 1.4781 +38187TIP3 OH224623 4.697 7.786 0.054 -0.0828 0.3311 0.0457 +38187TIP3 H124624 4.673 7.845 -0.018 -0.4435 1.4118 1.0143 +38187TIP3 H224625 4.767 7.831 0.100 0.5248 -0.6055 0.0663 +38188TIP3 OH224626 7.316 5.243 20.453 0.0066 -0.0346 0.0151 +38188TIP3 H124627 7.382 5.203 20.397 0.0259 0.9693 -0.6968 +38188TIP3 H224628 7.356 5.245 20.540 1.1461 1.0456 -0.5114 +38189TIP3 OH224629 5.849 3.195 22.344 -0.4715 0.2164 0.0416 +38189TIP3 H124630 5.771 3.250 22.330 0.1690 1.3513 0.7217 +38189TIP3 H224631 5.920 3.258 22.357 0.6681 -0.7941 -1.0786 +38190TIP3 OH224632 11.544 8.606 21.451 0.1310 0.3695 0.0208 +38190TIP3 H124633 11.568 8.513 21.451 1.0405 0.5821 0.9313 +38190TIP3 H224634 11.510 8.621 21.539 -0.2091 0.8572 -0.1946 +38191TIP3 OH224635 5.115 6.449 0.031 0.4311 -0.0015 -0.5735 +38191TIP3 H124636 5.210 6.459 0.029 0.5511 -1.1415 -1.3509 +38191TIP3 H224637 5.089 6.482 0.117 1.3256 1.8728 -0.9698 +38192TIP3 OH224638 3.564 1.993 0.588 -0.7037 0.2375 0.1222 +38192TIP3 H124639 3.576 1.921 0.649 -0.5820 0.6611 0.6027 +38192TIP3 H224640 3.478 2.029 0.608 -0.1071 1.2452 0.9882 +38193TIP3 OH224641 7.704 4.390 1.848 0.0587 -0.1778 0.0066 +38193TIP3 H124642 7.712 4.444 1.926 -0.5650 -1.8283 1.2574 +38193TIP3 H224643 7.611 4.396 1.824 0.0924 -0.2780 -0.1510 +38194TIP3 OH224644 8.910 11.072 19.148 -0.3366 -0.2782 -0.2280 +38194TIP3 H124645 8.916 11.153 19.200 0.1872 -0.8016 0.5555 +38194TIP3 H224646 8.998 11.061 19.112 -0.4961 -0.3282 -0.5986 +38195TIP3 OH224647 11.469 5.640 21.373 0.7014 -0.4883 -0.0413 +38195TIP3 H124648 11.483 5.600 21.459 0.2915 -0.5302 0.0099 +38195TIP3 H224649 11.492 5.572 21.310 1.2685 -0.3671 0.0279 +38196TIP3 OH224650 5.161 7.623 3.097 0.1392 -0.0477 0.5319 +38196TIP3 H124651 5.156 7.614 3.002 2.0529 0.1339 0.3677 +38196TIP3 H224652 5.113 7.548 3.131 1.9496 -1.8448 -0.6372 +38197TIP3 OH224653 7.266 4.751 21.781 0.3664 -0.2472 0.1861 +38197TIP3 H124654 7.273 4.660 21.811 -0.5116 -1.1085 -1.9817 +38197TIP3 H224655 7.190 4.786 21.828 1.3851 -0.2117 1.8923 +38198TIP3 OH224656 9.351 4.127 18.726 0.4386 0.5405 -0.1620 +38198TIP3 H124657 9.361 4.040 18.688 -1.5708 0.7723 -1.4288 +38198TIP3 H224658 9.279 4.166 18.675 -1.1968 1.5794 2.7419 +38199TIP3 OH224659 1.951 3.841 2.664 -0.6311 -0.2240 0.7408 +38199TIP3 H124660 1.972 3.857 2.572 0.0638 0.1725 0.9675 +38199TIP3 H224661 1.872 3.892 2.679 0.6940 1.8638 1.0466 +38200TIP3 OH224662 8.740 3.292 2.102 0.3084 -0.2712 0.4061 +38200TIP3 H124663 8.777 3.375 2.074 -1.0708 -0.2755 -1.7304 +38200TIP3 H224664 8.778 3.227 2.042 -1.5441 -0.5395 -0.5600 +38201TIP3 OH224665 4.847 0.586 3.036 -0.3389 0.0603 -0.1022 +38201TIP3 H124666 4.808 0.672 3.022 -0.8822 0.0193 1.0720 +38201TIP3 H224667 4.774 0.525 3.027 -0.0024 -0.2647 -0.6961 +38202TIP3 OH224668 3.737 8.886 1.905 -0.5676 0.1349 -0.4787 +38202TIP3 H124669 3.782 8.964 1.936 0.1422 -0.3381 -0.2899 +38202TIP3 H224670 3.694 8.851 1.984 0.8809 -0.8278 -0.0757 +38203TIP3 OH224671 5.069 4.436 0.440 0.3793 -0.3014 -0.3460 +38203TIP3 H124672 5.030 4.362 0.393 0.9267 -0.4764 -0.5317 +38203TIP3 H224673 5.113 4.487 0.372 -1.1671 0.9797 -0.4444 +38204TIP3 OH224674 7.374 3.459 1.267 0.2529 0.3783 0.0203 +38204TIP3 H124675 7.426 3.380 1.279 -1.7989 -0.8296 2.0244 +38204TIP3 H224676 7.285 3.432 1.292 -1.1358 2.5730 -2.1480 +38205TIP3 OH224677 10.429 4.907 0.970 0.1969 0.0246 -0.5581 +38205TIP3 H124678 10.367 4.840 0.998 1.4438 0.3187 3.6860 +38205TIP3 H224679 10.378 4.966 0.915 -2.4110 -1.4228 0.1364 +38206TIP3 OH224680 10.782 7.191 19.922 -0.4075 -0.1032 0.3053 +38206TIP3 H124681 10.771 7.226 20.010 0.4412 0.8314 0.0670 +38206TIP3 H224682 10.824 7.263 19.874 -0.8451 -0.6073 -0.8486 +38207TIP3 OH224683 1.936 5.097 19.886 0.3292 -0.4595 0.7318 +38207TIP3 H124684 1.875 5.041 19.934 1.0344 -1.1248 0.8734 +38207TIP3 H224685 1.942 5.176 19.939 0.4454 -0.8429 1.2935 +38208TIP3 OH224686 1.967 10.659 20.775 0.5494 -0.1476 -0.3983 +38208TIP3 H124687 2.044 10.624 20.819 0.7409 0.7871 0.0293 +38208TIP3 H224688 2.002 10.706 20.699 0.6445 2.1866 0.9918 +38209TIP3 OH224689 11.104 4.008 19.994 0.6065 0.1685 -0.1109 +38209TIP3 H124690 11.095 4.005 19.898 -1.8482 0.1905 0.0537 +38209TIP3 H224691 11.103 3.917 20.021 1.6136 0.1502 -0.1055 +38210TIP3 OH224692 6.225 4.906 19.277 -0.3623 -0.4336 0.6785 +38210TIP3 H124693 6.240 4.908 19.371 -1.4325 1.7923 0.8481 +38210TIP3 H224694 6.307 4.936 19.239 -0.7692 1.2636 1.0685 +38211TIP3 OH224695 4.655 6.949 18.431 0.1250 0.2362 -0.0342 +38211TIP3 H124696 4.563 6.940 18.404 0.6587 -1.2154 -1.5310 +38211TIP3 H224697 4.671 7.044 18.430 -1.1143 0.4582 -0.6059 +38212TIP3 OH224698 5.207 9.270 22.475 0.0495 -0.5954 -0.2046 +38212TIP3 H124699 5.159 9.259 22.557 0.6476 0.9220 0.3918 +38212TIP3 H224700 5.166 9.346 22.433 0.2028 -0.9292 -0.9871 +38213TIP3 OH224701 11.540 3.976 18.579 0.2526 0.1947 0.5547 +38213TIP3 H124702 11.503 4.064 18.583 -1.0828 -0.1920 -1.3931 +38213TIP3 H224703 11.479 3.928 18.522 1.0561 -1.9319 1.4017 +38214TIP3 OH224704 1.583 8.462 2.127 0.0360 -0.0510 0.5413 +38214TIP3 H124705 1.642 8.518 2.177 0.7500 -0.2420 -0.0725 +38214TIP3 H224706 1.583 8.379 2.174 -2.1961 0.8350 2.3328 +38215TIP3 OH224707 8.192 6.046 21.230 -0.5173 0.2354 -0.6658 +38215TIP3 H124708 8.245 6.072 21.155 -1.1871 0.9854 -0.8925 +38215TIP3 H224709 8.143 6.125 21.254 -2.7004 -0.8066 -1.4500 +38216TIP3 OH224710 6.078 4.079 0.431 0.2938 0.1926 0.3482 +38216TIP3 H124711 6.140 4.129 0.483 -0.2051 2.1775 -0.8659 +38216TIP3 H224712 5.995 4.086 0.479 0.6154 -1.1279 1.1511 +38217TIP3 OH224713 5.180 0.336 19.767 -0.0826 -0.0036 0.4914 +38217TIP3 H124714 5.093 0.346 19.728 0.3516 -1.3771 -0.9320 +38217TIP3 H224715 5.165 0.340 19.862 -1.7108 -0.3789 0.2699 +38218TIP3 OH224716 3.784 11.246 20.861 0.2657 0.2298 0.6131 +38218TIP3 H124717 3.844 11.173 20.852 0.1558 0.2125 -0.0095 +38218TIP3 H224718 3.739 11.231 20.945 1.5559 0.5720 1.3869 +38219TIP3 OH224719 2.147 3.470 21.514 0.5848 0.6835 -0.4108 +38219TIP3 H124720 2.156 3.525 21.592 -1.4678 -2.1821 2.0897 +38219TIP3 H224721 2.081 3.515 21.460 -2.9611 -0.2093 2.7378 +38220TIP3 OH224722 5.138 1.924 18.727 -0.5514 -0.0006 -1.1801 +38220TIP3 H124723 5.189 1.981 18.670 0.6247 0.6101 0.4051 +38220TIP3 H224724 5.064 1.978 18.755 -0.3477 0.1851 -0.9973 +38221TIP3 OH224725 5.461 8.306 19.829 0.1532 -0.3975 -0.0505 +38221TIP3 H124726 5.437 8.324 19.920 -1.0579 1.6685 -0.7091 +38221TIP3 H224727 5.467 8.392 19.789 2.5528 -1.1486 -1.5306 +38222TIP3 OH224728 3.282 9.724 1.778 0.6067 0.1019 -0.2714 +38222TIP3 H124729 3.238 9.666 1.840 -0.0290 0.6261 -0.2154 +38222TIP3 H224730 3.318 9.794 1.833 -1.0731 1.2680 -0.5795 +38223TIP3 OH224731 7.664 8.266 20.581 0.3592 0.1744 -0.0447 +38223TIP3 H124732 7.756 8.285 20.596 0.4543 -0.8621 0.8284 +38223TIP3 H224733 7.661 8.171 20.569 -0.4926 0.2969 -0.9166 +38224TIP3 OH224734 10.271 6.411 0.171 -0.3315 -0.2177 -0.4400 +38224TIP3 H124735 10.298 6.404 0.079 0.7643 -2.2118 -0.0161 +38224TIP3 H224736 10.330 6.352 0.218 -0.3460 1.3502 1.6845 +38225TIP3 OH224737 1.879 6.496 3.382 0.2631 -0.4293 -0.1104 +38225TIP3 H124738 1.931 6.541 3.316 -0.7489 0.0013 -0.6399 +38225TIP3 H224739 1.842 6.567 3.436 0.4771 -0.7390 0.4574 +38226TIP3 OH224740 0.825 3.201 21.585 0.0712 0.6427 0.3561 +38226TIP3 H124741 0.903 3.257 21.584 -0.2931 1.1592 -1.5242 +38226TIP3 H224742 0.859 3.114 21.565 0.1948 0.8346 -0.2842 +38227TIP3 OH224743 1.894 8.767 1.685 0.5839 0.0188 -0.6654 +38227TIP3 H124744 1.831 8.835 1.708 1.1411 0.1441 0.5414 +38227TIP3 H224745 1.979 8.805 1.707 0.8934 -1.1020 0.1269 +38228TIP3 OH224746 3.269 8.793 20.495 0.1612 0.4229 0.4955 +38228TIP3 H124747 3.236 8.835 20.415 -1.0796 -0.1639 0.6775 +38228TIP3 H224748 3.229 8.842 20.566 -0.0283 -0.0651 0.7293 +38229TIP3 OH224749 8.396 4.533 19.764 0.3127 0.5130 -0.2934 +38229TIP3 H124750 8.391 4.466 19.696 -0.2546 0.6007 -0.3473 +38229TIP3 H224751 8.489 4.551 19.774 0.6771 -1.9640 1.3835 +38230TIP3 OH224752 3.383 9.284 1.431 -0.1014 -0.7755 -0.2040 +38230TIP3 H124753 3.475 9.273 1.454 0.2729 1.2956 -0.4653 +38230TIP3 H224754 3.337 9.289 1.515 0.3422 0.2382 -0.0030 +38231TIP3 OH224755 4.274 4.619 0.494 -0.0993 0.3708 0.1197 +38231TIP3 H124756 4.295 4.674 0.418 0.1668 0.5817 0.3441 +38231TIP3 H224757 4.285 4.529 0.463 1.1016 0.4779 0.2195 +38232TIP3 OH224758 8.640 10.127 22.041 -0.2820 -0.3997 0.3817 +38232TIP3 H124759 8.729 10.155 22.021 -0.8002 1.9224 0.9367 +38232TIP3 H224760 8.642 10.107 22.135 -0.2977 -0.5484 0.3513 +38233TIP3 OH224761 7.062 1.546 2.381 -0.3864 0.5090 -0.2409 +38233TIP3 H124762 7.033 1.462 2.415 -0.2449 0.3129 -0.6009 +38233TIP3 H224763 6.982 1.597 2.370 -0.8287 -0.6390 -2.8951 +38234TIP3 OH224764 0.770 3.525 3.057 -0.0701 -0.6196 0.5739 +38234TIP3 H124765 0.763 3.455 2.992 -1.9228 -0.2933 0.3556 +38234TIP3 H224766 0.842 3.498 3.114 -0.2054 -2.2851 0.0026 +38235TIP3 OH224767 2.042 5.287 20.051 -0.1553 -0.0579 -0.1156 +38235TIP3 H124768 2.117 5.344 20.034 0.2488 -1.1423 -2.4758 +38235TIP3 H224769 1.988 5.336 20.112 0.9861 2.0966 -0.7152 +38236TIP3 OH224770 9.893 1.245 0.463 0.2600 0.1572 -0.3512 +38236TIP3 H124771 9.897 1.155 0.430 0.0475 0.0765 -0.1596 +38236TIP3 H224772 9.982 1.278 0.452 0.7109 -0.5534 0.9275 +38237TIP3 OH224773 3.905 6.066 22.488 -0.4744 -0.1205 0.2174 +38237TIP3 H124774 3.978 6.042 22.546 -1.6772 -1.0707 1.3838 +38237TIP3 H224775 3.947 6.113 22.416 1.2567 -0.3503 1.0207 +38238TIP3 OH224776 2.477 0.345 0.677 -0.1204 -0.3548 -0.5827 +38238TIP3 H124777 2.506 0.262 0.637 0.9699 -0.3798 0.2166 +38238TIP3 H224778 2.557 0.384 0.712 -0.5940 1.1302 -1.0821 +38239TIP3 OH224779 1.330 10.968 19.652 -0.1020 -0.2957 -0.3552 +38239TIP3 H124780 1.263 10.999 19.591 0.5944 -2.0470 -2.1134 +38239TIP3 H224781 1.409 10.960 19.598 0.2027 -3.2564 0.3702 +38240TIP3 OH224782 4.580 10.086 2.340 -0.5173 0.2109 -0.5525 +38240TIP3 H124783 4.555 10.134 2.262 0.6506 0.9817 -0.4889 +38240TIP3 H224784 4.504 10.092 2.398 -1.7489 -1.1676 -1.9546 +38241TIP3 OH224785 7.369 1.984 19.789 0.0597 0.1610 -0.4085 +38241TIP3 H124786 7.297 1.953 19.734 0.3174 -1.1451 -0.0427 +38241TIP3 H224787 7.364 2.080 19.784 -1.3502 0.0822 -0.8342 +38242TIP3 OH224788 9.183 11.151 20.693 0.0803 0.1338 0.3893 +38242TIP3 H124789 9.104 11.186 20.653 0.9471 -1.0160 -2.6042 +38242TIP3 H224790 9.221 11.226 20.739 -0.9822 1.6558 -1.0604 +38243TIP3 OH224791 0.597 11.115 3.124 -0.7166 -0.0860 0.5250 +38243TIP3 H124792 0.650 11.147 3.051 -0.1767 0.8930 1.3110 +38243TIP3 H224793 0.658 11.063 3.177 -0.6533 0.6227 1.1651 +38244TIP3 OH224794 0.904 7.947 0.029 -0.4620 -0.7553 -0.2708 +38244TIP3 H124795 0.950 7.936 0.112 -1.5082 0.5338 0.5178 +38244TIP3 H224796 0.814 7.921 0.049 -0.9355 0.4615 -0.7310 +38245TIP3 OH224797 0.758 10.450 20.010 -0.0647 0.0804 -0.7914 +38245TIP3 H124798 0.674 10.446 19.965 -0.8966 0.1133 0.6767 +38245TIP3 H224799 0.743 10.509 20.084 0.6187 -1.4841 0.6848 +38246TIP3 OH224800 2.732 1.970 22.476 0.0870 -0.2572 0.3197 +38246TIP3 H124801 2.804 1.916 22.442 1.1152 1.1605 0.1367 +38246TIP3 H224802 2.653 1.920 22.457 0.8779 -1.0071 -1.1783 +38247TIP3 OH224803 9.927 8.754 1.045 -0.1493 0.1878 -0.1015 +38247TIP3 H124804 10.019 8.751 1.068 -0.1526 -0.5259 -0.1795 +38247TIP3 H224805 9.899 8.663 1.040 -0.8372 0.3907 -0.1679 +38248TIP3 OH224806 3.188 0.375 19.273 -0.1340 -0.0906 0.6229 +38248TIP3 H124807 3.247 0.438 19.232 -1.7979 0.2507 -1.4018 +38248TIP3 H224808 3.244 0.324 19.332 1.9736 0.7890 -0.5224 +38249TIP3 OH224809 1.342 7.940 2.885 -0.0853 -0.0859 0.2178 +38249TIP3 H124810 1.405 7.964 2.818 -1.9754 0.7169 -1.3734 +38249TIP3 H224811 1.320 7.849 2.866 -0.5012 0.0919 -0.1607 +38250TIP3 OH224812 5.408 9.555 20.085 -0.1346 0.4346 0.2090 +38250TIP3 H124813 5.381 9.465 20.102 -2.1949 0.9637 0.0279 +38250TIP3 H224814 5.465 9.577 20.158 1.3869 -1.3653 -0.3506 +38251TIP3 OH224815 2.484 3.178 3.023 0.2575 -0.3771 -0.4197 +38251TIP3 H124816 2.505 3.121 3.097 -0.4050 -0.4155 -0.2580 +38251TIP3 H224817 2.566 3.182 2.972 0.3236 -1.4397 -0.4162 +38252TIP3 OH224818 6.443 2.402 0.432 0.0014 0.4547 -0.2283 +38252TIP3 H124819 6.396 2.484 0.443 0.4467 0.5276 1.3196 +38252TIP3 H224820 6.421 2.351 0.510 1.8303 0.1702 0.1342 +38253TIP3 OH224821 2.729 6.991 0.800 -0.0496 -0.1148 -0.0197 +38253TIP3 H124822 2.712 7.008 0.707 0.8688 0.2715 -0.1247 +38253TIP3 H224823 2.728 7.077 0.841 2.1507 0.0352 -0.1365 +38254TIP3 OH224824 4.954 7.544 0.741 0.1936 0.0364 -0.5613 +38254TIP3 H124825 5.015 7.527 0.669 1.2962 1.4487 -0.0116 +38254TIP3 H224826 4.868 7.525 0.704 0.8777 -1.2113 -1.6210 +38255TIP3 OH224827 7.693 10.855 21.866 -0.1055 -0.6620 -0.2854 +38255TIP3 H124828 7.753 10.781 21.859 -3.4242 -3.5541 -1.7535 +38255TIP3 H224829 7.724 10.917 21.800 0.0766 -3.1058 -2.6810 +38256TIP3 OH224830 8.646 7.633 0.523 -0.5142 0.1478 -0.3375 +38256TIP3 H124831 8.736 7.602 0.525 0.0585 1.6739 2.4608 +38256TIP3 H224832 8.647 7.709 0.465 0.1291 0.4025 -0.0048 +38257TIP3 OH224833 6.675 10.234 3.071 -0.3304 -0.4195 -0.0171 +38257TIP3 H124834 6.670 10.329 3.057 0.9092 -0.2522 0.5203 +38257TIP3 H224835 6.584 10.205 3.068 -0.7826 0.8650 0.3056 +38258TIP3 OH224836 11.356 10.369 19.172 -0.4756 0.5049 -0.2615 +38258TIP3 H124837 11.323 10.451 19.135 -0.8240 0.1317 -0.7965 +38258TIP3 H224838 11.291 10.303 19.148 -0.6040 0.2042 0.8559 +38259TIP3 OH224839 1.393 5.142 3.157 0.5858 0.2164 0.3318 +38259TIP3 H124840 1.400 5.152 3.252 0.8826 -1.0632 0.4639 +38259TIP3 H224841 1.300 5.147 3.138 0.5053 0.2250 0.7317 +38260TIP3 OH224842 8.119 0.310 1.057 -0.5122 -0.3579 -0.2319 +38260TIP3 H124843 8.146 0.221 1.078 -1.5852 -1.3377 -2.6378 +38260TIP3 H224844 8.080 0.343 1.138 2.5624 -0.9165 1.6075 +38261TIP3 OH224845 0.649 9.498 22.078 0.0634 -0.1553 0.2488 +38261TIP3 H124846 0.627 9.500 21.985 2.0084 -0.9417 -0.2693 +38261TIP3 H224847 0.645 9.589 22.106 0.9851 0.2873 -0.9927 +38262TIP3 OH224848 5.986 9.411 1.602 0.0627 0.2504 -0.2715 +38262TIP3 H124849 5.960 9.379 1.688 -2.6344 -1.2568 -1.5125 +38262TIP3 H224850 6.053 9.477 1.620 -0.1654 -0.2317 2.9222 +38263TIP3 OH224851 1.696 3.813 21.270 0.0098 0.2700 0.5409 +38263TIP3 H124852 1.693 3.897 21.223 -0.1615 0.2307 0.4833 +38263TIP3 H224853 1.612 3.808 21.316 -0.0611 0.0379 0.3849 +38264TIP3 OH224854 7.294 2.211 3.005 0.3526 -0.1578 0.4786 +38264TIP3 H124855 7.305 2.174 3.093 -0.2954 -0.2436 0.5296 +38264TIP3 H224856 7.245 2.292 3.018 2.7509 1.3856 0.4867 +38265TIP3 OH224857 5.665 9.902 20.517 0.3599 0.4653 -0.3542 +38265TIP3 H124858 5.616 9.937 20.591 -1.1743 -0.6569 -0.7597 +38265TIP3 H224859 5.729 9.842 20.556 -0.6928 -0.4130 0.0911 +38266TIP3 OH224860 3.923 1.784 0.495 0.0149 0.0016 0.0577 +38266TIP3 H124861 4.018 1.772 0.490 0.2023 1.5963 -1.3937 +38266TIP3 H224862 3.912 1.874 0.526 -1.0737 -0.5584 1.3982 +38267TIP3 OH224863 0.651 8.197 20.685 0.7638 -0.3034 -0.0256 +38267TIP3 H124864 0.735 8.152 20.672 1.6897 0.1841 3.3963 +38267TIP3 H224865 0.619 8.165 20.769 -0.5352 2.4349 0.6336 +38268TIP3 OH224866 3.663 2.472 2.643 -0.0823 0.0820 -0.1917 +38268TIP3 H124867 3.707 2.540 2.694 -0.6857 0.4489 -0.1511 +38268TIP3 H224868 3.657 2.509 2.555 0.9751 -0.5567 -0.5634 +38269TIP3 OH224869 4.887 7.715 20.540 0.2585 -0.3279 -0.2410 +38269TIP3 H124870 4.797 7.710 20.574 0.0469 -0.6256 -0.8385 +38269TIP3 H224871 4.909 7.625 20.518 0.7762 -0.2817 0.0725 +38270TIP3 OH224872 1.196 2.753 20.724 0.2303 -0.0018 -0.4472 +38270TIP3 H124873 1.235 2.825 20.674 -0.6789 0.2554 -0.8001 +38270TIP3 H224874 1.251 2.678 20.704 0.7851 0.4373 -0.6133 +38271TIP3 OH224875 3.156 4.548 21.033 0.0451 -0.3749 0.0382 +38271TIP3 H124876 3.150 4.643 21.038 0.0131 -0.4213 1.1213 +38271TIP3 H224877 3.065 4.518 21.038 0.0045 -0.4582 -0.9064 +38272TIP3 OH224878 8.776 7.176 1.175 -0.3895 -0.2493 0.3782 +38272TIP3 H124879 8.768 7.156 1.081 -0.3339 -0.3544 0.3953 +38272TIP3 H224880 8.781 7.271 1.179 0.1880 -0.2708 0.2297 +38273TIP3 OH224881 9.471 8.562 21.172 -0.4427 0.0181 -0.2914 +38273TIP3 H124882 9.530 8.590 21.242 0.1742 -1.1942 -0.2872 +38273TIP3 H224883 9.385 8.557 21.213 -0.5334 1.6092 -0.2396 +38274TIP3 OH224884 2.299 9.164 21.631 -0.1671 0.1805 -0.0463 +38274TIP3 H124885 2.283 9.253 21.601 0.3940 -0.0410 -1.0400 +38274TIP3 H224886 2.251 9.158 21.714 -0.8458 1.1560 -0.3451 +38275TIP3 OH224887 8.045 3.822 0.504 0.4592 0.5526 0.6669 +38275TIP3 H124888 7.976 3.839 0.568 -0.1201 -0.5732 0.3642 +38275TIP3 H224889 8.106 3.763 0.549 0.3402 0.2001 0.3702 +38276TIP3 OH224890 8.999 4.095 0.917 0.1718 0.6896 0.1437 +38276TIP3 H124891 8.937 4.124 0.983 0.1268 1.9102 -0.4043 +38276TIP3 H224892 8.947 4.041 0.857 0.4339 -1.3210 1.6335 +38277TIP3 OH224893 5.395 11.270 21.704 -0.2319 -0.6594 0.0155 +38277TIP3 H124894 5.356 11.230 21.626 0.3320 1.9432 -1.7247 +38277TIP3 H224895 5.479 11.305 21.673 -0.5491 1.5340 1.4234 +38278TIP3 OH224896 3.224 5.452 21.230 0.0827 0.1798 -0.0211 +38278TIP3 H124897 3.196 5.364 21.205 0.0236 0.2769 -0.3104 +38278TIP3 H224898 3.219 5.453 21.325 0.7560 -0.3560 0.0279 +38279TIP3 OH224899 5.218 5.397 18.950 -0.0461 -0.3093 0.2392 +38279TIP3 H124900 5.184 5.313 18.981 -2.1306 0.8754 1.3804 +38279TIP3 H224901 5.268 5.432 19.023 -0.5203 0.1271 0.3649 +38280TIP3 OH224902 4.489 9.557 2.821 0.1709 0.2079 0.2526 +38280TIP3 H124903 4.431 9.580 2.894 -1.9671 -1.0553 -0.9581 +38280TIP3 H224904 4.525 9.641 2.793 1.0789 0.7263 2.7268 +38281TIP3 OH224905 4.481 3.286 4.107 -0.0112 0.5286 0.3954 +38281TIP3 H124906 4.533 3.322 4.036 0.2478 -0.2794 0.1625 +38281TIP3 H224907 4.405 3.246 4.064 0.3451 -0.3130 0.5209 +38282TIP3 OH224908 10.448 0.309 21.686 0.3553 0.4603 -0.3462 +38282TIP3 H124909 10.530 0.353 21.665 -0.0693 1.6143 0.3129 +38282TIP3 H224910 10.474 0.229 21.731 1.1262 1.0634 0.3179 +38283TIP3 OH224911 6.472 7.299 19.528 0.2188 0.5982 -0.8449 +38283TIP3 H124912 6.390 7.345 19.548 -0.9402 -1.4493 -0.6675 +38283TIP3 H224913 6.455 7.255 19.445 1.1864 0.1890 -0.8372 +38284TIP3 OH224914 4.976 10.563 20.548 -0.5107 -0.1589 0.2973 +38284TIP3 H124915 5.009 10.609 20.625 0.2989 3.7525 -2.0787 +38284TIP3 H224916 5.054 10.526 20.507 -0.4770 0.3979 -0.1557 +38285TIP3 OH224917 0.749 10.108 0.365 -0.4115 -0.1806 0.2657 +38285TIP3 H124918 0.759 10.061 0.447 -0.6098 -0.9186 -0.1216 +38285TIP3 H224919 0.808 10.064 0.304 -0.4949 0.1633 -0.0730 +38286TIP3 OH224920 6.717 5.548 4.306 -0.6061 -0.5358 0.3236 +38286TIP3 H124921 6.631 5.567 4.342 -0.3462 -0.4959 0.9249 +38286TIP3 H224922 6.775 5.612 4.346 -0.2678 -0.6516 0.0274 +38287TIP3 OH224923 6.876 0.872 19.617 -0.9083 0.3227 0.1466 +38287TIP3 H124924 6.921 0.941 19.665 -1.5462 1.2571 -0.5496 +38287TIP3 H224925 6.856 0.806 19.682 -1.0929 1.2210 1.0182 +38288TIP3 OH224926 2.588 4.554 0.056 0.2854 0.5378 -0.3647 +38288TIP3 H124927 2.512 4.592 0.011 -0.3442 -0.6950 -0.4052 +38288TIP3 H224928 2.582 4.460 0.036 0.7234 0.1423 1.2411 +38289TIP3 OH224929 6.738 7.026 20.465 0.8176 -0.3392 -0.5275 +38289TIP3 H124930 6.747 7.121 20.460 -1.9971 0.0728 0.3620 +38289TIP3 H224931 6.712 6.999 20.377 1.2435 -0.2706 -0.6807 +38290TIP3 OH224932 10.738 2.225 21.633 -0.1632 0.2112 -0.2506 +38290TIP3 H124933 10.794 2.225 21.710 -0.0915 0.8206 -0.3040 +38290TIP3 H224934 10.695 2.310 21.633 -0.8990 -0.1476 -0.3587 +38291TIP3 OH224935 5.276 7.286 21.117 0.4370 0.3463 -0.7241 +38291TIP3 H124936 5.360 7.280 21.071 0.5181 -2.0423 -0.4103 +38291TIP3 H224937 5.280 7.369 21.164 1.6183 1.4026 -2.5668 +38292TIP3 OH224938 10.210 8.839 3.081 0.7363 -0.1948 -0.0490 +38292TIP3 H124939 10.181 8.756 3.119 0.0297 -0.5622 -1.3384 +38292TIP3 H224940 10.226 8.819 2.989 1.1549 0.9641 -0.2430 +38293TIP3 OH224941 0.180 4.802 1.568 0.0140 0.1446 0.3986 +38293TIP3 H124942 0.217 4.889 1.552 0.0365 -0.1627 -1.3995 +38293TIP3 H224943 0.214 4.778 1.654 1.7385 1.0491 0.0275 +38294TIP3 OH224944 9.174 4.050 2.458 -0.0351 0.9254 -0.4508 +38294TIP3 H124945 9.142 3.994 2.387 0.8630 1.6519 -1.4479 +38294TIP3 H224946 9.142 4.138 2.436 0.0703 1.1246 0.1613 +38295TIP3 OH224947 10.045 10.747 18.929 0.2109 -0.2113 -0.1998 +38295TIP3 H124948 10.026 10.666 18.978 1.3725 0.1102 0.8280 +38295TIP3 H224949 10.094 10.801 18.990 1.5997 0.2832 -1.6736 +38296TIP3 OH224950 1.787 7.576 22.396 -0.0759 -0.2446 0.3858 +38296TIP3 H124951 1.766 7.497 22.347 -0.2147 0.0376 -0.0147 +38296TIP3 H224952 1.869 7.607 22.357 0.7524 -0.9600 1.4811 +38297TIP3 OH224953 10.872 5.980 22.056 0.4065 -0.1104 0.2186 +38297TIP3 H124954 10.924 5.905 22.027 -1.3004 -0.8273 -1.1427 +38297TIP3 H224955 10.791 5.942 22.090 -0.4334 1.1042 -0.3450 +38298TIP3 OH224956 8.175 1.428 22.177 -0.0668 -0.6447 -0.4438 +38298TIP3 H124957 8.171 1.333 22.165 0.4127 -0.8409 0.7097 +38298TIP3 H224958 8.140 1.442 22.265 -0.0454 0.2340 -0.5690 +38299TIP3 OH224959 2.733 9.975 20.727 0.2181 0.0154 -0.1393 +38299TIP3 H124960 2.794 10.048 20.719 -0.1249 0.6077 2.0676 +38299TIP3 H224961 2.719 9.965 20.821 0.0419 -2.7442 -0.3669 +38300TIP3 OH224962 2.300 8.671 1.138 -0.3302 -0.1265 0.0018 +38300TIP3 H124963 2.283 8.666 1.232 -1.8605 0.5581 -0.2093 +38300TIP3 H224964 2.383 8.719 1.131 -1.3914 1.9936 0.9702 +38301TIP3 OH224965 8.079 3.249 19.270 0.0207 -0.0017 -0.5446 +38301TIP3 H124966 8.134 3.198 19.330 -0.1968 -0.9908 -1.1709 +38301TIP3 H224967 8.127 3.332 19.259 -0.1296 0.3724 1.2821 +38302TIP3 OH224968 4.259 7.258 2.903 0.0761 -0.0686 0.2521 +38302TIP3 H124969 4.219 7.178 2.871 1.3694 -1.1405 1.2164 +38302TIP3 H224970 4.272 7.311 2.824 0.0958 -1.2092 -0.5376 +38303TIP3 OH224971 1.167 11.462 18.377 -0.0495 0.3309 -0.0291 +38303TIP3 H124972 1.230 11.533 18.380 -0.6938 0.8746 1.3261 +38303TIP3 H224973 1.092 11.493 18.428 -0.2750 -1.3799 0.7717 +38304TIP3 OH224974 1.703 0.879 2.444 -0.5773 -0.2089 -0.2013 +38304TIP3 H124975 1.773 0.836 2.394 -0.2798 -0.6601 0.5889 +38304TIP3 H224976 1.623 0.856 2.396 -0.3486 -1.0827 -0.1946 +38305TIP3 OH224977 0.851 2.003 21.602 -0.0232 0.7571 0.5409 +38305TIP3 H124978 0.826 2.056 21.677 -1.0499 -0.9404 1.4463 +38305TIP3 H224979 0.853 1.913 21.634 1.1658 0.1442 -1.0645 +38306TIP3 OH224980 11.528 8.992 18.480 0.5064 0.1913 0.7894 +38306TIP3 H124981 11.548 9.072 18.432 0.2214 0.5622 1.2816 +38306TIP3 H224982 11.608 8.941 18.476 0.3479 -0.0017 -0.4884 +38307TIP3 OH224983 5.009 7.653 20.233 0.3453 -1.0782 0.1425 +38307TIP3 H124984 4.934 7.648 20.173 -0.0106 -0.8432 0.5707 +38307TIP3 H224985 5.030 7.746 20.238 2.6011 -1.3263 -2.3606 +38308TIP3 OH224986 1.697 7.943 0.265 0.1258 0.0611 -0.0171 +38308TIP3 H124987 1.770 8.002 0.286 -1.9515 2.7325 0.2302 +38308TIP3 H224988 1.724 7.898 0.185 2.4115 0.1993 0.6059 +38309TIP3 OH224989 5.508 5.282 0.679 -0.5597 0.0974 0.0874 +38309TIP3 H124990 5.520 5.353 0.742 -2.2557 1.4976 -1.0628 +38309TIP3 H224991 5.473 5.209 0.731 -2.1115 1.2879 0.7962 +38310TIP3 OH224992 3.959 5.770 16.751 -0.4780 0.5040 -0.4238 +38310TIP3 H124993 3.869 5.762 16.719 -1.2048 2.8856 0.8130 +38310TIP3 H224994 4.013 5.732 16.682 -2.4279 -1.7109 -0.8641 +38311TIP3 OH224995 2.597 1.966 21.423 0.4741 0.2201 0.3221 +38311TIP3 H124996 2.685 1.947 21.392 -0.5122 -2.3795 -1.1560 +38311TIP3 H224997 2.574 2.048 21.379 1.6620 0.2615 -0.2811 +38312TIP3 OH224998 0.794 8.054 21.330 0.8152 0.3786 0.2081 +38312TIP3 H124999 0.808 7.972 21.378 1.2199 0.1601 -0.2629 +38312TIP3 H225000 0.699 8.066 21.331 0.8718 0.9499 1.9625 +38313TIP3 OH225001 10.766 3.097 2.478 -0.3315 0.5686 -0.5321 +38313TIP3 H125002 10.796 3.020 2.429 -1.0784 -0.7890 1.0179 +38313TIP3 H225003 10.842 3.123 2.530 -0.2760 0.4149 -0.5344 +38314TIP3 OH225004 7.745 6.513 22.498 0.0868 0.1215 0.8390 +38314TIP3 H125005 7.833 6.490 22.469 0.6017 -0.4470 2.7002 +38314TIP3 H225006 7.690 6.441 22.468 0.5974 -0.4501 1.2462 +38315TIP3 OH225007 8.022 6.460 22.491 0.0534 -0.2659 0.3825 +38315TIP3 H125008 8.076 6.406 22.434 -1.0354 -0.7321 -0.2284 +38315TIP3 H225009 8.015 6.409 22.572 0.3073 -0.3268 0.3675 +38316TIP3 OH225010 0.630 6.385 0.911 -0.3206 0.9318 0.0025 +38316TIP3 H125011 0.616 6.475 0.880 -1.0337 0.8542 0.0776 +38316TIP3 H225012 0.610 6.389 1.005 -0.8757 0.5907 -0.0940 +38317TIP3 OH225013 7.370 3.072 19.435 -0.1005 0.0436 -0.2999 +38317TIP3 H125014 7.317 3.006 19.479 -2.2902 0.9376 -1.4810 +38317TIP3 H225015 7.439 3.092 19.499 -1.7514 -0.4166 1.7626 +38318TIP3 OH225016 4.751 10.363 2.736 -0.4111 0.1943 -0.0521 +38318TIP3 H125017 4.657 10.349 2.731 -0.5120 -0.3707 2.1236 +38318TIP3 H225018 4.761 10.439 2.794 0.4601 -0.7238 1.0542 +38319TIP3 OH225019 7.195 8.576 20.538 -0.5125 0.0154 -0.1021 +38319TIP3 H125020 7.231 8.532 20.615 -1.7263 -0.4023 0.2499 +38319TIP3 H225021 7.205 8.512 20.468 0.0449 0.1635 -0.1594 +38320TIP3 OH225022 0.961 3.157 1.734 0.5326 -0.3603 -0.2142 +38320TIP3 H125023 0.920 3.215 1.670 -0.5823 -0.8353 0.0420 +38320TIP3 H225024 1.040 3.126 1.691 -0.2104 -0.6948 -1.3750 +38321TIP3 OH225025 5.931 9.810 20.046 0.2513 -0.3329 -0.8156 +38321TIP3 H125026 5.848 9.763 20.036 -0.7245 0.8135 1.0522 +38321TIP3 H225027 5.942 9.859 19.964 -0.0014 -1.8111 -1.7626 +38322TIP3 OH225028 11.224 9.800 2.763 -0.2333 -0.1217 0.2319 +38322TIP3 H125029 11.318 9.784 2.763 -0.2756 -0.3759 0.4492 +38322TIP3 H225030 11.185 9.714 2.777 -0.4092 0.3934 3.5588 +38323TIP3 OH225031 8.216 7.726 1.074 0.2097 -0.2182 -0.4815 +38323TIP3 H125032 8.150 7.676 1.121 -0.2150 0.0977 -0.7409 +38323TIP3 H225033 8.237 7.673 0.997 0.0755 -0.2016 -0.5292 +38324TIP3 OH225034 9.781 9.729 0.960 0.1257 0.0924 0.2587 +38324TIP3 H125035 9.806 9.779 0.882 0.8757 -0.2662 0.2612 +38324TIP3 H225036 9.757 9.643 0.927 2.3490 -0.7156 0.5633 +38325TIP3 OH225037 9.287 4.119 1.349 -0.2316 -0.5087 -0.8191 +38325TIP3 H125038 9.198 4.110 1.382 -0.8900 0.0491 -2.3580 +38325TIP3 H225039 9.310 4.210 1.367 0.1083 -0.6993 -0.2636 +38326TIP3 OH225040 2.371 3.164 20.184 -0.0819 -0.0933 -0.2274 +38326TIP3 H125041 2.355 3.257 20.168 0.2899 -0.1417 -0.9344 +38326TIP3 H225042 2.312 3.119 20.123 -0.7783 -0.3346 0.6150 +38327TIP3 OH225043 0.070 1.723 22.109 -0.1248 0.1687 -0.2275 +38327TIP3 H125044 0.145 1.666 22.122 -0.2539 -0.0400 -0.3937 +38327TIP3 H225045 -0.002 1.664 22.086 -0.0961 0.4515 -1.0850 +38328TIP3 OH225046 7.465 5.629 21.785 0.4195 -0.1952 -0.6396 +38328TIP3 H125047 7.403 5.592 21.722 -3.6087 -0.7962 3.2049 +38328TIP3 H225048 7.435 5.719 21.798 0.4060 -0.4263 1.1271 +38329TIP3 OH225049 5.748 7.734 16.757 0.3035 0.2041 0.0285 +38329TIP3 H125050 5.767 7.678 16.682 0.7542 0.0616 0.2523 +38329TIP3 H225051 5.685 7.798 16.723 1.1668 0.6772 -0.7039 +38330TIP3 OH225052 1.100 5.484 18.534 0.1992 0.1016 -0.0087 +38330TIP3 H125053 1.122 5.519 18.447 0.1085 0.3865 0.0831 +38330TIP3 H225054 1.161 5.411 18.546 0.6639 0.4773 -0.0319 +38331TIP3 OH225055 4.831 0.351 21.333 -0.0966 0.6440 0.8493 +38331TIP3 H125056 4.895 0.345 21.263 -1.0364 -2.4717 0.0950 +38331TIP3 H225057 4.883 0.350 21.414 0.8677 -0.2679 0.2377 +38332TIP3 OH225058 6.194 5.551 19.129 0.0642 -0.5862 -0.2971 +38332TIP3 H125059 6.137 5.609 19.079 0.4073 -0.2003 -0.2508 +38332TIP3 H225060 6.142 5.523 19.203 0.7810 1.9622 1.2731 +38333TIP3 OH225061 2.573 3.880 0.110 0.5585 0.0562 0.2342 +38333TIP3 H125062 2.613 3.831 0.038 -0.6230 -0.4491 -0.1201 +38333TIP3 H225063 2.634 3.950 0.130 1.3418 -0.3668 -0.6350 +38334TIP3 OH225064 0.213 6.919 19.295 -0.2105 0.4871 -0.3244 +38334TIP3 H125065 0.289 6.861 19.298 0.1733 0.8828 -1.7073 +38334TIP3 H225066 0.209 6.948 19.204 -1.3779 1.3283 -0.0217 +38335TIP3 OH225067 1.945 4.237 19.728 -0.8351 -0.7606 0.0264 +38335TIP3 H125068 2.013 4.171 19.717 -0.4034 -0.2850 -0.2254 +38335TIP3 H225069 1.985 4.302 19.787 -1.3373 -0.8353 0.4605 +38336TIP3 OH225070 5.459 4.112 19.004 -0.1977 -0.1492 -0.0727 +38336TIP3 H125071 5.402 4.104 19.081 0.1640 -0.7100 0.1473 +38336TIP3 H225072 5.494 4.200 19.008 -2.0933 0.7019 -0.9541 +38337TIP3 OH225073 9.588 8.201 2.382 0.1856 -0.3153 -0.2917 +38337TIP3 H125074 9.660 8.226 2.439 0.0973 -0.5100 -0.0908 +38337TIP3 H225075 9.611 8.237 2.297 0.5856 -0.4957 -0.2626 +38338TIP3 OH225076 8.033 10.151 1.206 0.9467 0.2847 0.3686 +38338TIP3 H125077 8.064 10.063 1.185 -0.9286 -0.1684 -0.7624 +38338TIP3 H225078 7.978 10.175 1.132 -1.3326 1.0153 2.1626 +38339TIP3 OH225079 7.386 1.911 22.398 -0.3805 -0.0195 0.1029 +38339TIP3 H125080 7.325 1.845 22.429 0.0094 -1.3026 -1.6857 +38339TIP3 H225081 7.363 1.923 22.306 0.3452 1.4831 0.0851 +38340TIP3 OH225082 6.691 5.241 18.763 -0.1474 -0.3790 -0.0236 +38340TIP3 H125083 6.702 5.162 18.708 0.7182 -1.0649 1.1014 +38340TIP3 H225084 6.775 5.286 18.757 0.0526 -0.6065 0.9503 +38341TIP3 OH225085 9.166 8.876 1.398 0.1116 0.1229 0.5184 +38341TIP3 H125086 9.223 8.863 1.474 2.3062 1.7526 -0.7415 +38341TIP3 H225087 9.130 8.964 1.410 2.9782 1.7868 -1.6883 +38342TIP3 OH225088 6.511 3.336 19.793 -0.0420 0.0112 -0.1942 +38342TIP3 H125089 6.418 3.358 19.789 0.1013 0.8381 0.6649 +38342TIP3 H225090 6.512 3.241 19.809 -0.7698 0.1397 0.7330 +38343TIP3 OH225091 1.091 8.215 21.429 0.2609 0.2066 0.3197 +38343TIP3 H125092 1.046 8.230 21.346 0.2261 0.0397 0.3052 +38343TIP3 H225093 1.020 8.195 21.491 0.2055 1.2565 0.6109 +38344TIP3 OH225094 8.618 0.747 0.317 -0.0021 -0.2256 0.1766 +38344TIP3 H125095 8.579 0.834 0.314 -0.5158 -0.4151 -3.5107 +38344TIP3 H225096 8.703 0.760 0.358 -1.3320 1.3457 2.6504 +38345TIP3 OH225097 11.216 0.128 2.575 0.4907 0.1820 -0.1436 +38345TIP3 H125098 11.237 0.214 2.539 1.1762 0.2020 0.2847 +38345TIP3 H225099 11.183 0.078 2.500 -1.3806 1.2671 -0.1069 +38346TIP3 OH225100 5.542 10.164 2.587 -0.1006 -0.0682 0.5362 +38346TIP3 H125101 5.495 10.089 2.550 -1.3051 0.8325 0.1497 +38346TIP3 H225102 5.550 10.225 2.513 0.8447 0.2073 0.8484 +38347TIP3 OH225103 5.971 1.532 3.867 0.0740 -0.1177 0.0490 +38347TIP3 H125104 5.905 1.471 3.837 -2.8437 1.7502 2.0727 +38347TIP3 H225105 6.021 1.484 3.933 -0.1893 -1.1387 -0.4878 +38348TIP3 OH225106 4.671 9.965 2.860 -0.6977 -0.0959 0.1533 +38348TIP3 H125107 4.758 10.005 2.852 -0.7860 -0.2819 -2.6652 +38348TIP3 H225108 4.676 9.911 2.938 1.7228 -0.0736 0.0764 +38349TIP3 OH225109 0.684 5.735 22.274 0.2651 0.1777 0.1855 +38349TIP3 H125110 0.744 5.752 22.347 -0.1041 -0.3359 0.6245 +38349TIP3 H225111 0.637 5.655 22.300 -0.5327 0.5049 -0.1916 +38350TIP3 OH225112 2.752 9.360 19.634 -0.0014 -0.9606 0.2649 +38350TIP3 H125113 2.848 9.360 19.638 0.0762 -0.1486 -1.0183 +38350TIP3 H225114 2.724 9.368 19.726 1.2159 1.7710 0.5055 +38351TIP3 OH225115 5.386 7.776 3.181 0.4572 -0.1252 0.3221 +38351TIP3 H125116 5.367 7.855 3.130 1.4859 -0.8270 -1.2577 +38351TIP3 H225117 5.315 7.716 3.159 1.3176 -0.7141 -1.0109 +38352TIP3 OH225118 1.502 6.653 0.267 -0.7724 -0.1920 0.1169 +38352TIP3 H125119 1.454 6.718 0.215 -0.7539 0.2982 0.6894 +38352TIP3 H225120 1.594 6.672 0.250 -0.6936 1.2530 1.7631 +38353TIP3 OH225121 8.177 7.638 21.706 -0.0013 -0.0030 -0.5984 +38353TIP3 H125122 8.191 7.716 21.761 1.2252 1.5327 -2.9090 +38353TIP3 H225123 8.141 7.673 21.624 3.1422 -1.3926 -2.7699 +38354TIP3 OH225124 5.172 5.945 18.859 0.1112 0.0167 0.9019 +38354TIP3 H125125 5.141 6.034 18.877 -0.3030 -0.0104 0.3273 +38354TIP3 H225126 5.194 5.910 18.946 -1.1886 0.1301 1.2940 +38355TIP3 OH225127 8.254 7.870 21.847 0.9112 0.1792 -0.1946 +38355TIP3 H125128 8.208 7.921 21.780 -0.6019 0.8263 1.2606 +38355TIP3 H225129 8.255 7.927 21.924 -3.2735 -2.6583 2.4126 +38356TIP3 OH225130 7.676 3.289 21.376 -0.1380 0.5741 -0.9701 +38356TIP3 H125131 7.627 3.208 21.363 0.6002 -0.0305 -0.1160 +38356TIP3 H225132 7.767 3.265 21.357 -0.2596 2.0144 -3.9843 +38357TIP3 OH225133 3.954 5.914 17.001 0.7067 -0.1185 -0.0183 +38357TIP3 H125134 3.975 5.871 16.918 0.9579 0.2266 -0.1374 +38357TIP3 H225135 4.038 5.921 17.046 0.3125 -1.9550 1.0777 +38358TIP3 OH225136 0.231 0.554 20.614 0.0066 0.4467 0.7402 +38358TIP3 H125137 0.321 0.528 20.636 0.5178 1.2057 -0.3273 +38358TIP3 H225138 0.188 0.565 20.699 0.9887 0.2879 1.2794 +38359TIP3 OH225139 7.819 1.503 19.945 -0.4018 -0.2724 0.1043 +38359TIP3 H125140 7.856 1.459 19.868 1.0512 0.5734 0.2639 +38359TIP3 H225141 7.896 1.531 19.995 -1.1955 2.4193 0.0055 +38360TIP3 OH225142 7.140 10.420 1.947 -0.4580 -0.9196 -0.0571 +38360TIP3 H125143 7.190 10.410 2.028 -1.3688 -0.7933 0.5422 +38360TIP3 H225144 7.203 10.402 1.877 0.7287 0.4184 0.6112 +38361TIP3 OH225145 4.848 4.269 21.850 0.2470 0.0112 0.1577 +38361TIP3 H125146 4.915 4.212 21.815 0.3605 0.2207 0.0289 +38361TIP3 H225147 4.788 4.283 21.777 1.7852 2.4417 -0.7652 +38362TIP3 OH225148 2.377 3.085 1.573 0.5683 0.0759 0.7329 +38362TIP3 H125149 2.288 3.079 1.606 -0.1445 -1.7544 -1.2467 +38362TIP3 H225150 2.406 3.173 1.596 -1.6829 0.6675 1.5551 +38363TIP3 OH225151 6.476 0.309 0.022 -0.6136 0.4611 0.5726 +38363TIP3 H125152 6.445 0.395 0.049 0.4591 0.5467 1.6058 +38363TIP3 H225153 6.488 0.261 0.104 0.7595 0.0278 0.1449 +38364TIP3 OH225154 4.658 2.509 0.709 0.2070 -0.0168 0.1685 +38364TIP3 H125155 4.728 2.444 0.715 -0.0740 -0.6194 -2.1897 +38364TIP3 H225156 4.695 2.580 0.658 -0.5363 0.1984 -0.0811 +38365TIP3 OH225157 9.189 3.734 20.511 -0.0619 0.6302 0.0044 +38365TIP3 H125158 9.197 3.762 20.420 -0.0677 1.1625 0.1678 +38365TIP3 H225159 9.219 3.809 20.562 1.1742 -0.1140 0.4149 +38366TIP3 OH225160 0.737 1.193 0.872 0.3218 -0.0907 0.6920 +38366TIP3 H125161 0.754 1.133 0.944 1.2415 1.3487 1.7484 +38366TIP3 H225162 0.802 1.171 0.805 0.5542 -0.3487 1.0045 +38367TIP3 OH225163 4.062 7.866 20.226 -0.1584 -0.3743 -0.4019 +38367TIP3 H125164 3.983 7.853 20.174 0.1135 -0.7421 -0.7408 +38367TIP3 H225165 4.047 7.817 20.306 -0.3212 -0.3434 -0.4139 +38368TIP3 OH225166 7.347 5.447 1.344 0.3705 -0.5511 0.0404 +38368TIP3 H125167 7.324 5.370 1.396 -0.0523 -0.5315 -0.1185 +38368TIP3 H225168 7.376 5.511 1.409 -0.9678 -0.2295 0.3400 +38369TIP3 OH225169 11.492 3.976 20.084 0.4654 0.0092 -0.9519 +38369TIP3 H125170 11.573 3.926 20.082 0.5986 0.2409 -2.2126 +38369TIP3 H225171 11.459 3.973 19.994 -0.9222 -0.0636 -0.4714 +38370TIP3 OH225172 1.741 8.879 19.087 -0.1523 0.3184 -0.2623 +38370TIP3 H125173 1.798 8.945 19.047 -2.6394 1.8477 -1.5559 +38370TIP3 H225174 1.658 8.889 19.041 -1.1127 -2.7042 0.6278 +38371TIP3 OH225175 3.998 5.544 20.637 -0.5898 0.7003 -0.2567 +38371TIP3 H125176 4.087 5.578 20.647 -0.0229 -0.9240 0.6286 +38371TIP3 H225177 3.959 5.554 20.724 -0.8959 0.4054 -0.3588 +38372TIP3 OH225178 10.521 3.229 0.695 0.0492 0.7904 -0.3849 +38372TIP3 H125179 10.503 3.209 0.603 -0.0234 1.6759 -0.5694 +38372TIP3 H225180 10.472 3.309 0.712 -0.5571 0.2154 0.6475 +38373TIP3 OH225181 0.580 9.602 1.991 0.1228 0.3156 -0.0047 +38373TIP3 H125182 0.564 9.563 2.076 -0.4370 -0.3062 -0.3923 +38373TIP3 H225183 0.496 9.600 1.946 0.6140 -0.2790 -0.9446 +38374TIP3 OH225184 11.348 7.947 20.110 0.5756 0.3952 0.5771 +38374TIP3 H125185 11.365 7.856 20.132 -1.6288 -0.4789 -0.8635 +38374TIP3 H225186 11.308 7.984 20.188 -1.4452 -0.8569 0.2132 +38375TIP3 OH225187 2.370 3.039 0.499 0.1432 -0.2959 -0.2913 +38375TIP3 H125188 2.343 3.028 0.590 0.7924 0.4359 0.0062 +38375TIP3 H225189 2.456 2.996 0.495 0.1891 -0.1827 -0.5102 +38376TIP3 OH225190 6.928 11.263 1.939 0.1021 0.0438 0.8234 +38376TIP3 H125191 6.993 11.307 1.995 0.2416 1.1199 -0.1350 +38376TIP3 H225192 6.951 11.291 1.851 -1.5641 0.3177 0.4482 +38377TIP3 OH225193 8.547 7.316 3.410 0.1328 0.2538 0.5655 +38377TIP3 H125194 8.518 7.401 3.443 -1.3022 0.4668 -1.1493 +38377TIP3 H225195 8.499 7.253 3.463 1.3381 0.4471 1.9701 +38378TIP3 OH225196 3.177 1.616 2.304 -0.2595 0.2802 0.1040 +38378TIP3 H125197 3.118 1.649 2.237 0.5162 -1.0582 -1.3005 +38378TIP3 H225198 3.136 1.535 2.334 -0.3155 0.5816 0.8787 +38379TIP3 OH225199 6.298 6.039 2.321 -0.2664 0.1535 0.0450 +38379TIP3 H125200 6.229 6.101 2.345 -0.4524 0.1142 -0.3837 +38379TIP3 H225201 6.328 6.069 2.235 -0.1840 -0.2054 -0.0500 +38380TIP3 OH225202 8.625 8.233 4.182 -0.1061 0.3065 -0.4588 +38380TIP3 H125203 8.673 8.304 4.225 1.1867 -0.8783 0.1407 +38380TIP3 H225204 8.533 8.248 4.205 -0.0059 2.4007 -1.2915 +38381TIP3 OH225205 3.642 8.940 3.096 0.9131 -0.4517 0.6491 +38381TIP3 H125206 3.628 9.014 3.037 1.6830 -2.0221 -1.6318 +38381TIP3 H225207 3.554 8.908 3.115 0.6395 0.2276 0.5737 +38382TIP3 OH225208 3.191 1.720 2.880 0.7301 -0.9393 -0.4778 +38382TIP3 H125209 3.131 1.725 2.806 -0.1561 -2.0427 0.1224 +38382TIP3 H225210 3.228 1.632 2.875 0.9984 -0.8659 0.1217 +38383TIP3 OH225211 2.167 2.055 20.137 0.2681 -0.1388 0.8600 +38383TIP3 H125212 2.215 2.031 20.057 0.2881 -0.1914 0.8878 +38383TIP3 H225213 2.186 1.985 20.198 -1.0990 -0.9754 0.3692 +38384TIP3 OH225214 7.778 3.985 21.438 -0.2274 -0.2602 -0.1955 +38384TIP3 H125215 7.736 3.942 21.363 -1.1206 0.3406 -0.0512 +38384TIP3 H225216 7.734 4.069 21.445 -0.0055 -0.2245 0.8831 +38385TIP3 OH225217 7.021 6.994 22.305 -0.3272 0.3994 -0.2108 +38385TIP3 H125218 6.980 7.005 22.391 -0.7493 -3.7232 0.3385 +38385TIP3 H225219 7.107 7.035 22.314 -0.3341 0.0551 2.2523 +38386TIP3 OH225220 6.840 6.842 20.641 0.1427 -0.1923 0.5383 +38386TIP3 H125221 6.786 6.802 20.708 -1.1199 0.3403 -0.1379 +38386TIP3 H225222 6.778 6.886 20.582 1.2903 0.3441 -0.3182 +38387TIP3 OH225223 2.429 5.767 0.336 -0.4467 0.1117 0.4989 +38387TIP3 H125224 2.395 5.809 0.256 0.4790 -0.1098 -0.0292 +38387TIP3 H225225 2.480 5.693 0.303 1.1037 0.8222 1.2112 +38388TIP3 OH225226 3.610 1.698 21.077 0.0075 -0.0415 -0.1255 +38388TIP3 H125227 3.527 1.693 21.031 -1.2953 3.4016 1.4514 +38388TIP3 H225228 3.671 1.734 21.013 -0.4097 -0.1298 -0.5745 +38389TIP3 OH225229 10.698 3.154 19.482 0.0483 0.0914 -0.5534 +38389TIP3 H125230 10.661 3.241 19.497 1.6365 0.9917 -1.6500 +38389TIP3 H225231 10.621 3.097 19.475 -1.0247 1.3847 0.1756 +38390TIP3 OH225232 4.677 2.965 4.358 0.6897 0.2582 -0.5680 +38390TIP3 H125233 4.748 2.963 4.422 -0.1085 -0.7244 0.3248 +38390TIP3 H225234 4.618 3.034 4.390 0.5087 0.0693 -0.4957 +38391TIP3 OH225235 4.052 2.567 21.567 0.2494 0.0951 -0.2175 +38391TIP3 H125236 4.006 2.488 21.594 -1.5002 0.5805 -1.6048 +38391TIP3 H225237 4.071 2.613 21.649 0.1614 -1.1255 0.5123 +38392TIP3 OH225238 6.983 3.163 20.383 -0.0556 0.0859 0.3158 +38392TIP3 H125239 7.075 3.175 20.406 -0.1115 1.0996 0.0860 +38392TIP3 H225240 6.936 3.183 20.464 -0.1306 1.1455 0.0345 +38393TIP3 OH225241 6.580 8.611 2.010 0.2014 0.2381 0.4170 +38393TIP3 H125242 6.657 8.556 1.999 -0.4315 -0.5556 -0.2055 +38393TIP3 H225243 6.563 8.645 1.922 0.9049 1.9072 0.8842 +38394TIP3 OH225244 11.549 3.607 21.814 -0.3815 0.1704 -0.4073 +38394TIP3 H125245 11.604 3.648 21.880 -1.9051 -0.8970 1.6640 +38394TIP3 H225246 11.585 3.518 21.804 0.9709 0.8791 -2.4936 +38395TIP3 OH225247 4.033 10.318 19.246 0.1728 -0.1041 -0.4162 +38395TIP3 H125248 4.052 10.252 19.179 -1.8414 -1.6222 0.4223 +38395TIP3 H225249 4.107 10.312 19.307 0.7063 -0.5724 -1.0910 +38396TIP3 OH225250 3.379 7.011 19.329 -0.3544 -0.2231 -0.6822 +38396TIP3 H125251 3.362 6.938 19.269 1.1709 -0.8283 -0.4233 +38396TIP3 H225252 3.363 6.976 19.416 -0.4676 0.0173 -0.6052 +38397TIP3 OH225253 11.325 -0.018 21.580 0.6058 0.5089 -0.3855 +38397TIP3 H125254 11.245 0.014 21.621 0.5828 0.0829 -0.0928 +38397TIP3 H225255 11.372 0.062 21.553 0.0544 0.7534 -0.6252 +38398TIP3 OH225256 5.372 6.896 0.088 0.1978 0.6408 -0.5717 +38398TIP3 H125257 5.454 6.932 0.053 0.1578 1.3328 0.0310 +38398TIP3 H225258 5.355 6.819 0.033 0.9259 0.8405 -1.0998 +38399TIP3 OH225259 1.338 10.079 22.184 0.6046 -0.4141 0.0647 +38399TIP3 H125260 1.302 10.002 22.227 -0.2214 -1.1940 -1.8909 +38399TIP3 H225261 1.266 10.143 22.185 0.9362 -0.0412 0.7477 +38400TIP3 OH225262 1.935 2.048 18.935 0.1259 0.6058 -0.0474 +38400TIP3 H125263 1.939 2.020 19.027 0.2418 -3.1620 -1.0044 +38400TIP3 H225264 2.020 2.088 18.918 -0.3596 2.5690 1.7186 +38401TIP3 OH225265 8.160 2.174 2.098 -0.1040 0.1512 -0.5225 +38401TIP3 H125266 8.155 2.237 2.026 -0.9421 1.0660 0.3070 +38401TIP3 H225267 8.088 2.199 2.156 0.2439 -0.8904 0.3835 +38402TIP3 OH225268 1.535 1.569 0.097 0.1119 -0.3959 -0.6300 +38402TIP3 H125269 1.466 1.634 0.089 -0.5544 -0.9994 0.0176 +38402TIP3 H225270 1.565 1.578 0.188 1.4956 0.4442 -1.1407 +38403TIP3 OH225271 6.532 7.015 2.662 0.4068 1.3124 0.1484 +38403TIP3 H125272 6.564 7.002 2.573 -1.7473 1.1845 -0.6642 +38403TIP3 H225273 6.611 7.034 2.713 1.9093 -0.3004 -1.4290 +38404TIP3 OH225274 3.143 8.600 22.082 0.0033 -0.2424 -0.2253 +38404TIP3 H125275 3.050 8.608 22.102 0.2236 1.6217 0.2414 +38404TIP3 H225276 3.150 8.618 21.989 -0.2378 -1.8703 -0.5856 +38405TIP3 OH225277 3.303 0.600 2.581 -0.2804 0.1240 -0.5885 +38405TIP3 H125278 3.249 0.581 2.657 2.3699 -0.0113 1.4178 +38405TIP3 H225279 3.318 0.695 2.586 0.6019 -0.0101 -0.3664 +38406TIP3 OH225280 7.966 8.921 3.461 -0.1196 0.2532 -0.2743 +38406TIP3 H125281 7.909 8.845 3.476 -0.8076 0.9198 0.6007 +38406TIP3 H225282 7.997 8.945 3.548 0.0987 0.9725 -0.5409 +38407TIP3 OH225283 4.764 2.996 21.994 -0.1774 0.0889 -0.4103 +38407TIP3 H125284 4.774 2.901 21.989 -0.2027 0.1131 -0.9350 +38407TIP3 H225285 4.746 3.013 22.086 1.6925 -0.2396 0.0702 +38408TIP3 OH225286 5.360 5.373 3.100 0.4509 0.2814 0.6600 +38408TIP3 H125287 5.454 5.387 3.114 0.6301 0.2863 -0.4395 +38408TIP3 H225288 5.349 5.278 3.104 0.4158 0.3080 1.2650 +38409TIP3 OH225289 3.068 9.821 0.225 -0.8478 0.8389 0.1551 +38409TIP3 H125290 3.141 9.864 0.269 0.6328 0.2530 -1.6050 +38409TIP3 H225291 3.049 9.744 0.279 1.2940 -0.1826 -0.4613 +38410TIP3 OH225292 1.032 3.582 20.346 0.3369 0.1443 -0.1927 +38410TIP3 H125293 0.981 3.636 20.286 1.9547 0.7061 -1.1375 +38410TIP3 H225294 1.038 3.634 20.426 0.4759 0.6270 -0.5117 +38411TIP3 OH225295 2.595 10.189 1.277 0.1170 -0.2877 -0.0011 +38411TIP3 H125296 2.553 10.184 1.363 0.0405 -2.8008 -0.1094 +38411TIP3 H225297 2.594 10.282 1.255 0.0201 0.4127 2.6378 +38412TIP3 OH225298 7.044 8.613 20.004 -0.1830 0.2067 -0.4878 +38412TIP3 H125299 6.991 8.684 19.970 -0.3145 -0.7422 -2.3985 +38412TIP3 H225300 7.026 8.539 19.946 1.9526 -0.6265 -0.1868 +38413TIP3 OH225301 3.498 4.153 21.652 -0.0489 0.1446 0.2030 +38413TIP3 H125302 3.420 4.108 21.619 1.2952 -1.3313 -1.1530 +38413TIP3 H225303 3.546 4.178 21.573 0.2892 2.1320 0.9842 +38414TIP3 OH225304 9.865 0.758 19.784 -0.4871 -0.0854 0.2940 +38414TIP3 H125305 9.832 0.843 19.814 1.9852 0.7217 0.9405 +38414TIP3 H225306 9.942 0.780 19.731 -0.3268 -1.9109 -0.3029 +38415TIP3 OH225307 9.994 0.209 21.409 1.1901 -0.0499 0.1750 +38415TIP3 H125308 10.085 0.216 21.380 1.4715 -2.5545 0.2321 +38415TIP3 H225309 9.969 0.119 21.386 -1.0060 0.3170 0.9311 +38416TIP3 OH225310 6.167 6.350 21.658 -0.1696 -0.0679 0.4313 +38416TIP3 H125311 6.131 6.329 21.744 0.3902 -1.0836 0.4232 +38416TIP3 H225312 6.260 6.362 21.673 -0.1699 0.4497 0.0718 +38417TIP3 OH225313 6.901 6.985 20.914 -0.1178 -0.7520 0.5873 +38417TIP3 H125314 6.853 6.939 20.845 1.0056 0.5623 -1.1457 +38417TIP3 H225315 6.965 6.920 20.945 -0.5406 -1.3060 0.3288 +38418TIP3 OH225316 6.633 6.408 19.495 -0.1339 0.3903 0.2557 +38418TIP3 H125317 6.560 6.349 19.515 -0.1791 -0.2569 -1.6023 +38418TIP3 H225318 6.598 6.469 19.430 1.2058 -0.5704 -1.4504 +38419TIP3 OH225319 1.832 6.440 20.286 0.0325 0.2729 0.1358 +38419TIP3 H125320 1.762 6.382 20.314 0.3283 -0.1127 0.0953 +38419TIP3 H225321 1.791 6.526 20.277 -0.3541 0.1219 0.4484 +38420TIP3 OH225322 8.832 4.063 21.222 0.0798 1.1033 0.6382 +38420TIP3 H125323 8.883 3.992 21.184 1.2808 2.7185 -0.9110 +38420TIP3 H225324 8.891 4.106 21.283 0.2587 2.3149 -0.3478 +38421TIP3 OH225325 2.119 0.883 22.475 -0.3778 -0.2497 -0.2473 +38421TIP3 H125326 2.038 0.929 22.499 -0.4321 -0.0823 -0.7550 +38421TIP3 H225327 2.106 0.794 22.509 -0.7026 -0.1777 -0.1799 +38422TIP3 OH225328 4.384 9.766 19.925 -0.0708 0.5123 0.6007 +38422TIP3 H125329 4.401 9.815 19.844 -1.2155 -1.8826 -1.2100 +38422TIP3 H225330 4.471 9.758 19.966 1.1779 -0.8236 -2.0254 +38423TIP3 OH225331 3.826 11.336 20.112 -0.0938 -0.0329 -0.2109 +38423TIP3 H125332 3.774 11.392 20.055 -0.1709 1.0381 0.8775 +38423TIP3 H225333 3.831 11.252 20.066 -2.9482 -0.2691 -0.2714 +38424TIP3 OH225334 3.539 7.313 21.814 -0.2678 0.8155 -0.1911 +38424TIP3 H125335 3.609 7.375 21.793 0.7890 -0.5504 -0.8787 +38424TIP3 H225336 3.576 7.257 21.882 -1.4146 1.2565 0.8379 +38425TIP3 OH225337 5.971 4.609 21.720 -0.1954 -0.1762 0.5658 +38425TIP3 H125338 5.991 4.702 21.712 0.8990 -0.5156 -1.2577 +38425TIP3 H225339 5.878 4.603 21.698 -1.0851 0.7443 3.5181 +38426TIP3 OH225340 6.805 3.975 20.442 0.7828 0.6419 -0.0815 +38426TIP3 H125341 6.844 3.903 20.392 -0.6380 0.4556 -0.9678 +38426TIP3 H225342 6.834 3.960 20.532 1.1891 -0.5522 -0.3956 +38427TIP3 OH225343 3.002 5.703 19.617 -0.0749 0.8883 -0.2075 +38427TIP3 H125344 2.933 5.767 19.607 -1.0368 -0.1394 -0.3366 +38427TIP3 H225345 2.999 5.678 19.709 -0.6988 -0.0281 -0.4594 +38428TIP3 OH225346 3.648 7.066 1.234 -0.6628 0.2477 0.0304 +38428TIP3 H125347 3.646 7.058 1.139 3.0824 0.3625 -0.2288 +38428TIP3 H225348 3.673 7.157 1.250 -2.6494 0.6275 1.2410 +38429TIP3 OH225349 7.491 8.512 2.540 0.3479 0.0357 0.4291 +38429TIP3 H125350 7.491 8.605 2.518 2.5639 -0.0074 0.0190 +38429TIP3 H225351 7.409 8.499 2.588 -2.0119 1.3218 -2.8791 +38430TIP3 OH225352 10.558 10.949 1.040 0.1088 -0.4598 0.3883 +38430TIP3 H125353 10.473 10.947 1.084 0.0407 1.0713 0.3599 +38430TIP3 H225354 10.556 10.873 0.981 -0.8548 -0.9782 1.0688 +38431TIP3 OH225355 0.380 9.784 1.640 -0.4612 -0.2275 0.1047 +38431TIP3 H125356 0.473 9.772 1.661 -0.2595 0.5007 -0.3174 +38431TIP3 H225357 0.380 9.846 1.567 -1.2656 -0.5389 -0.1702 +38432TIP3 OH225358 7.602 5.962 16.700 0.0649 -0.1115 0.0245 +38432TIP3 H125359 7.554 5.947 16.619 0.2957 1.6995 -0.4722 +38432TIP3 H225360 7.694 5.964 16.674 0.1250 0.6987 0.2952 +38433TIP3 OH225361 0.504 6.469 1.267 0.0277 0.6326 -0.6044 +38433TIP3 H125362 0.588 6.509 1.247 -0.4128 1.2565 -1.2820 +38433TIP3 H225363 0.512 6.379 1.234 0.9028 0.2468 0.6165 +38434TIP3 OH225364 5.114 7.205 3.532 -0.2248 0.8602 0.0163 +38434TIP3 H125365 5.060 7.248 3.465 0.1178 -1.7277 -2.1111 +38434TIP3 H225366 5.199 7.248 3.526 -0.3428 0.9853 -0.9036 +38435TIP3 OH225367 0.949 4.905 22.065 -0.3860 0.1093 -0.3563 +38435TIP3 H125368 0.993 4.826 22.034 -1.9583 -0.2113 -1.8749 +38435TIP3 H225369 0.932 4.956 21.986 1.0223 2.2498 0.6179 +38436TIP3 OH225370 9.268 11.331 21.550 0.0488 0.6359 -0.0433 +38436TIP3 H125371 9.346 11.371 21.588 -0.0123 0.2696 0.4755 +38436TIP3 H225372 9.268 11.361 21.459 1.4229 -0.2710 -0.3719 +38437TIP3 OH225373 1.602 4.979 2.121 -0.7919 0.3296 -0.4434 +38437TIP3 H125374 1.664 5.042 2.085 -1.7160 0.6088 -1.6425 +38437TIP3 H225375 1.632 4.963 2.210 0.0297 1.7090 -0.4428 +38438TIP3 OH225376 0.544 4.894 3.168 -0.2386 0.6106 -0.1100 +38438TIP3 H125377 0.450 4.913 3.162 -0.2824 0.2494 -0.5909 +38438TIP3 H225378 0.581 4.974 3.206 -0.8666 0.3728 1.0465 +38439TIP3 OH225379 3.165 9.385 20.985 -0.1141 -0.3935 -0.2089 +38439TIP3 H125380 3.136 9.345 21.067 1.3478 -0.9028 0.0983 +38439TIP3 H225381 3.196 9.312 20.932 -0.1369 0.0368 -0.8244 +38440TIP3 OH225382 7.680 5.050 22.344 0.9506 -0.1722 -0.0890 +38440TIP3 H125383 7.599 5.001 22.329 0.2018 1.4653 -1.7911 +38440TIP3 H225384 7.735 5.029 22.268 0.3874 1.9462 -1.1572 +38441TIP3 OH225385 8.809 6.232 20.989 -0.8018 -0.0184 0.2012 +38441TIP3 H125386 8.823 6.146 20.949 0.5307 0.0224 0.5499 +38441TIP3 H225387 8.896 6.270 20.996 -1.0720 0.3374 2.3658 +38442TIP3 OH225388 5.038 4.797 20.806 0.3951 0.5738 0.1541 +38442TIP3 H125389 4.949 4.768 20.788 0.2705 0.8725 0.2870 +38442TIP3 H225390 5.093 4.722 20.781 0.2502 1.0164 -1.6283 +38443TIP3 OH225391 2.828 3.280 0.998 0.1575 0.2288 0.2774 +38443TIP3 H125392 2.782 3.298 0.916 0.1193 -0.8683 0.0457 +38443TIP3 H225393 2.918 3.310 0.981 -0.2153 1.5201 0.4178 +38444TIP3 OH225394 8.764 7.412 0.279 0.6856 0.1763 0.3274 +38444TIP3 H125395 8.815 7.438 0.355 1.4848 0.9846 -0.4576 +38444TIP3 H225396 8.766 7.316 0.281 3.9559 0.1004 -0.7226 +38445TIP3 OH225397 3.404 11.098 20.996 0.8941 -0.8278 0.1066 +38445TIP3 H125398 3.334 11.044 21.032 0.3733 -0.2183 0.0351 +38445TIP3 H225399 3.465 11.036 20.957 0.0519 -1.3295 -0.4296 +38446TIP3 OH225400 0.892 5.165 20.237 0.3498 -0.1509 0.0500 +38446TIP3 H125401 0.845 5.084 20.221 -2.1386 1.0668 0.5964 +38446TIP3 H225402 0.864 5.224 20.167 0.8728 0.7108 0.5416 +38447TIP3 OH225403 9.928 9.980 18.765 0.0217 0.2430 -0.4445 +38447TIP3 H125404 9.835 9.986 18.742 0.5263 0.6771 -2.5786 +38447TIP3 H225405 9.965 9.921 18.700 0.7506 -2.5248 2.2359 +38448TIP3 OH225406 3.533 6.291 21.678 0.3125 0.0883 0.0393 +38448TIP3 H125407 3.578 6.254 21.754 0.9720 0.3703 -0.2006 +38448TIP3 H225408 3.582 6.371 21.658 -1.3406 1.3625 0.8126 +38449TIP3 OH225409 8.277 5.302 3.253 0.6796 -0.4645 -0.0215 +38449TIP3 H125410 8.272 5.384 3.303 1.9571 -1.2054 1.4325 +38449TIP3 H225411 8.359 5.309 3.204 1.6069 -1.4667 1.3183 +38450TIP3 OH225412 10.697 3.410 3.466 -0.1579 -0.1375 0.2383 +38450TIP3 H125413 10.633 3.468 3.508 1.3424 2.4570 -0.7895 +38450TIP3 H225414 10.702 3.334 3.524 -1.0710 1.4671 2.6086 +38451TIP3 OH225415 8.737 11.381 2.641 -0.3871 -0.0227 0.0016 +38451TIP3 H125416 8.641 11.375 2.638 -0.3393 -0.7997 -1.8671 +38451TIP3 H225417 8.767 11.291 2.627 0.6525 -0.0162 1.8765 +38452TIP3 OH225418 9.109 8.470 19.679 0.0739 -0.0699 -0.2618 +38452TIP3 H125419 9.023 8.493 19.644 0.3445 -1.5978 -2.1264 +38452TIP3 H225420 9.092 8.441 19.769 -1.3492 -0.2304 -0.5576 +38453TIP3 OH225421 5.818 9.455 20.815 -0.0839 -0.3389 -0.1541 +38453TIP3 H125422 5.755 9.467 20.745 -0.5890 -0.8652 0.2014 +38453TIP3 H225423 5.855 9.542 20.830 -1.7803 0.2866 0.6072 +38454TIP3 OH225424 7.710 2.286 21.778 -0.3327 -0.4224 1.0871 +38454TIP3 H125425 7.626 2.303 21.821 0.2954 -0.2773 2.2787 +38454TIP3 H225426 7.750 2.372 21.767 -0.9171 -0.3261 -0.7866 +38455TIP3 OH225427 10.926 8.860 1.077 -0.2096 -0.3925 0.0895 +38455TIP3 H125428 10.922 8.779 1.026 0.5017 -0.5367 0.2426 +38455TIP3 H225429 10.878 8.840 1.158 -2.9260 0.4031 -1.2056 +38456TIP3 OH225430 4.003 4.277 2.210 -0.5227 -0.3674 0.3331 +38456TIP3 H125431 4.075 4.221 2.180 -1.2562 -0.4006 -1.5083 +38456TIP3 H225432 4.005 4.269 2.306 0.7188 -1.8620 0.2346 +38457TIP3 OH225433 11.386 5.513 0.350 -0.3534 0.3244 0.2605 +38457TIP3 H125434 11.377 5.421 0.325 -0.5933 0.6494 -0.9367 +38457TIP3 H225435 11.296 5.544 0.360 -0.2882 0.5979 0.0089 +38458TIP3 OH225436 8.865 9.813 0.220 0.2700 0.4066 -0.3768 +38458TIP3 H125437 8.812 9.765 0.284 0.1087 1.0288 -0.0342 +38458TIP3 H225438 8.937 9.754 0.199 0.0684 0.0140 0.0365 +38459TIP3 OH225439 1.523 2.273 22.477 -0.3622 -0.0388 -0.5265 +38459TIP3 H125440 1.566 2.259 22.392 0.2884 -0.1131 -0.1922 +38459TIP3 H225441 1.565 2.351 22.512 0.3043 -0.7370 0.2989 +38460TIP3 OH225442 0.574 4.336 1.868 0.2121 0.3862 -0.0231 +38460TIP3 H125443 0.499 4.309 1.814 0.7573 -0.8249 -0.2179 +38460TIP3 H225444 0.561 4.291 1.951 0.0331 1.2412 0.4147 +38461TIP3 OH225445 9.994 5.644 1.546 0.5065 0.0745 0.0712 +38461TIP3 H125446 9.994 5.733 1.512 -1.1188 0.2350 0.3838 +38461TIP3 H225447 10.084 5.627 1.570 0.6947 1.9750 0.8685 +38462TIP3 OH225448 8.638 3.773 2.577 -0.4132 -0.1159 -0.4008 +38462TIP3 H125449 8.642 3.782 2.672 -1.4868 -0.3334 -0.3255 +38462TIP3 H225450 8.595 3.689 2.563 2.5321 -1.6569 -1.0930 +38463TIP3 OH225451 8.752 4.059 22.230 0.1062 0.0370 -0.0333 +38463TIP3 H125452 8.789 3.995 22.170 0.6058 0.2837 0.0137 +38463TIP3 H225453 8.801 4.047 22.312 0.5604 0.8281 -0.1805 +38464TIP3 OH225454 2.519 0.751 3.202 0.9019 0.4999 -0.6662 +38464TIP3 H125455 2.599 0.704 3.226 -0.5984 -1.3694 0.9567 +38464TIP3 H225456 2.456 0.682 3.180 -1.3067 1.7012 1.4958 +38465TIP3 OH225457 9.527 10.267 20.171 -0.0898 -0.3837 0.1393 +38465TIP3 H125458 9.443 10.259 20.125 -0.3417 1.2261 0.2606 +38465TIP3 H225459 9.510 10.331 20.240 1.1123 -0.4321 0.4970 +38466TIP3 OH225460 1.555 5.819 19.792 -0.3672 -0.8519 0.0935 +38466TIP3 H125461 1.613 5.745 19.811 1.3959 0.6640 0.8936 +38466TIP3 H225462 1.613 5.895 19.788 -2.1109 0.5043 -0.7845 +38467TIP3 OH225463 9.658 9.332 0.447 0.0067 -0.0628 0.5621 +38467TIP3 H125464 9.683 9.412 0.492 -0.4442 -0.3762 1.3863 +38467TIP3 H225465 9.740 9.297 0.413 0.2685 0.4967 0.6080 +38468TIP3 OH225466 0.809 2.738 2.721 -0.2824 -0.1724 -0.2659 +38468TIP3 H125467 0.750 2.748 2.795 -0.6047 -2.1428 -0.2083 +38468TIP3 H225468 0.896 2.741 2.760 -0.3476 1.1850 -0.1560 +38469TIP3 OH225469 8.916 3.872 19.527 0.0821 -0.4225 0.1017 +38469TIP3 H125470 8.877 3.959 19.522 -0.7775 -0.7348 0.9831 +38469TIP3 H225471 8.841 3.812 19.523 0.5196 -1.0705 1.1221 +38470TIP3 OH225472 8.755 5.982 20.848 -0.1729 -0.1247 0.0638 +38470TIP3 H125473 8.787 5.906 20.896 -1.4995 -0.5044 0.3760 +38470TIP3 H225474 8.681 6.014 20.899 0.3624 1.4078 -0.0539 +38471TIP3 OH225475 1.001 0.629 19.515 0.5009 -0.0453 -0.4603 +38471TIP3 H125476 0.966 0.577 19.588 -0.4167 0.8826 -0.2144 +38471TIP3 H225477 1.075 0.676 19.554 -0.0830 0.5688 -0.0682 +38472TIP3 OH225478 6.141 0.445 19.658 -0.0374 0.4403 -0.2699 +38472TIP3 H125479 6.228 0.457 19.620 -0.6514 -2.6639 -3.1699 +38472TIP3 H225480 6.148 0.365 19.710 -0.8866 0.8468 0.4993 +38473TIP3 OH225481 8.687 0.527 19.636 0.2653 0.5873 0.1692 +38473TIP3 H125482 8.747 0.572 19.696 0.0058 1.2817 -0.0872 +38473TIP3 H225483 8.711 0.557 19.549 0.6368 -0.4177 -0.0907 +38474TIP3 OH225484 2.410 0.047 1.451 -0.1177 0.0735 0.2274 +38474TIP3 H125485 2.463 -0.026 1.481 -0.0547 0.7580 1.9395 +38474TIP3 H225486 2.473 0.117 1.433 -0.2756 0.1867 0.1085 +38475TIP3 OH225487 9.202 9.373 3.036 -0.0251 -0.5787 -0.2954 +38475TIP3 H125488 9.240 9.297 2.991 0.6744 -1.0201 0.9891 +38475TIP3 H225489 9.131 9.336 3.088 -0.8621 -0.0619 -1.0442 +38476TIP3 OH225490 11.184 10.935 19.555 -0.3428 0.8985 -0.0734 +38476TIP3 H125491 11.144 10.927 19.468 -0.8878 1.8035 0.0784 +38476TIP3 H225492 11.110 10.953 19.613 0.1873 1.8040 0.3398 +38477TIP3 OH225493 0.942 8.245 2.785 0.0920 -0.1128 -0.2817 +38477TIP3 H125494 1.032 8.277 2.778 0.5066 -0.5955 2.0122 +38477TIP3 H225495 0.950 8.151 2.800 -0.6421 0.0937 1.7675 +38478TIP3 OH225496 3.761 5.315 1.123 0.1404 -0.4288 -0.1747 +38478TIP3 H125497 3.679 5.345 1.161 0.8244 1.1155 0.1866 +38478TIP3 H225498 3.806 5.269 1.194 0.2977 0.1849 0.1292 +38479TIP3 OH225499 5.419 8.228 0.067 0.1236 -0.0398 0.4348 +38479TIP3 H125500 5.446 8.145 0.027 0.1259 0.3416 -0.3940 +38479TIP3 H225501 5.453 8.225 0.156 0.1520 -0.9118 0.4027 +38480TIP3 OH225502 0.665 5.399 20.252 -0.2514 -0.4250 0.2715 +38480TIP3 H125503 0.740 5.417 20.196 0.2318 0.1758 1.1032 +38480TIP3 H225504 0.684 5.443 20.335 -1.7664 0.2423 0.3170 +38481TIP3 OH225505 8.652 8.624 21.668 0.2377 -0.0640 0.0061 +38481TIP3 H125506 8.656 8.691 21.600 1.0548 -1.2657 -1.1629 +38481TIP3 H225507 8.596 8.556 21.631 1.3424 -1.0949 0.1948 +38482TIP3 OH225508 6.447 7.507 20.305 -0.1420 -0.4786 0.2054 +38482TIP3 H125509 6.410 7.429 20.345 -0.2565 -1.4384 -1.6755 +38482TIP3 H225510 6.510 7.539 20.370 -1.2472 -1.1849 1.6843 +38483TIP3 OH225511 3.744 0.880 21.854 -0.4569 -0.6381 0.0444 +38483TIP3 H125512 3.781 0.933 21.783 -0.2483 -2.0756 -0.9565 +38483TIP3 H225513 3.807 0.809 21.866 -1.2338 -1.2386 0.6451 +38484TIP3 OH225514 3.474 0.424 20.502 -0.2583 0.0823 -0.4264 +38484TIP3 H125515 3.411 0.495 20.493 0.5120 0.7852 -0.3965 +38484TIP3 H225516 3.421 0.344 20.501 -1.0671 0.6121 -1.2173 +38485TIP3 OH225517 6.579 2.783 0.974 0.2489 0.5872 -0.4829 +38485TIP3 H125518 6.511 2.741 0.921 0.4003 0.4037 -0.5330 +38485TIP3 H225519 6.534 2.810 1.054 -0.0482 1.1220 -0.8212 +38486TIP3 OH225520 11.224 4.959 0.166 -0.2506 0.1762 -0.5777 +38486TIP3 H125521 11.247 4.913 0.085 0.8928 0.1623 -0.2641 +38486TIP3 H225522 11.129 4.970 0.161 -0.0653 1.4809 -2.6069 +38487TIP3 OH225523 10.658 0.191 19.619 -0.3479 0.5255 0.0293 +38487TIP3 H125524 10.585 0.176 19.680 1.1970 -0.2663 1.8053 +38487TIP3 H225525 10.671 0.106 19.577 -0.5431 0.7175 -0.4283 +38488TIP3 OH225526 1.021 10.434 21.599 0.2239 0.3477 -0.2271 +38488TIP3 H125527 1.087 10.434 21.668 0.2984 -2.5496 -0.1702 +38488TIP3 H225528 1.024 10.522 21.562 2.2595 1.0715 1.5079 +38489TIP3 OH225529 8.548 7.505 20.830 -0.1939 -0.1602 0.6033 +38489TIP3 H125530 8.493 7.427 20.841 -0.6213 0.0869 0.2494 +38489TIP3 H225531 8.564 7.510 20.736 1.1007 -0.6711 0.7715 +38490TIP3 OH225532 10.673 8.230 0.252 -0.0325 0.1641 -0.2592 +38490TIP3 H125533 10.696 8.269 0.336 -0.6507 1.9649 -0.8761 +38490TIP3 H225534 10.737 8.265 0.190 1.3679 -2.3202 -0.3597 +38491TIP3 OH225535 4.516 7.009 4.237 -0.0484 0.1424 -0.1854 +38491TIP3 H125536 4.605 6.975 4.230 -0.8870 -2.1325 -0.6687 +38491TIP3 H225537 4.480 6.969 4.316 -0.8412 0.5467 -0.3209 +38492TIP3 OH225538 9.464 9.913 0.392 -0.2013 0.3025 0.5184 +38492TIP3 H125539 9.514 9.921 0.473 -0.9227 -0.1733 1.0193 +38492TIP3 H225540 9.525 9.940 0.323 0.6775 -0.0872 1.1362 +38493TIP3 OH225541 2.481 6.244 20.809 0.0397 -0.9433 -0.1335 +38493TIP3 H125542 2.387 6.236 20.792 -0.6434 2.6383 1.1517 +38493TIP3 H225543 2.522 6.214 20.728 -2.1350 -2.6640 -0.7164 +38494TIP3 OH225544 3.598 1.158 21.481 0.3001 0.3680 0.2162 +38494TIP3 H125545 3.509 1.190 21.500 0.0240 -0.6752 0.7563 +38494TIP3 H225546 3.655 1.232 21.502 -0.5132 1.4440 -1.2319 +38495TIP3 OH225547 9.852 5.332 20.138 0.5225 0.0295 -0.0476 +38495TIP3 H125548 9.760 5.348 20.120 -0.2040 -1.5637 1.8541 +38495TIP3 H225549 9.865 5.239 20.119 2.0490 0.4454 -1.3198 +38496TIP3 OH225550 1.223 8.151 22.498 0.1825 -0.0035 0.2283 +38496TIP3 H125551 1.300 8.110 22.458 0.5795 -0.2146 1.1620 +38496TIP3 H225552 1.150 8.124 22.443 0.6627 -0.5794 -0.1405 +38497TIP3 OH225553 2.848 11.549 19.033 -0.3604 0.0109 0.4018 +38497TIP3 H125554 2.856 11.456 19.053 -1.3207 -0.1216 0.1902 +38497TIP3 H225555 2.863 11.593 19.117 -0.3589 -0.3483 0.5895 +38498TIP3 OH225556 9.613 3.588 20.849 0.2658 0.2807 0.2012 +38498TIP3 H125557 9.647 3.674 20.823 0.6440 -0.0280 -0.3154 +38498TIP3 H225558 9.682 3.526 20.826 0.5157 -0.0416 1.6873 +38499TIP3 OH225559 0.136 4.166 19.511 -0.6397 0.5763 -0.4930 +38499TIP3 H125560 0.121 4.122 19.427 -0.0525 0.5977 -0.6176 +38499TIP3 H225561 0.049 4.180 19.548 -0.8162 -1.3314 -0.1208 +38500TIP3 OH225562 11.169 4.404 19.438 -0.4598 -0.1554 -0.7351 +38500TIP3 H125563 11.135 4.409 19.349 -0.8779 -0.3800 -0.5913 +38500TIP3 H225564 11.138 4.320 19.471 -0.4247 -0.0131 -0.3302 +38501TIP3 OH225565 8.618 3.781 20.459 0.2513 0.6091 -0.7940 +38501TIP3 H125566 8.662 3.703 20.425 -0.6797 -0.9902 1.4260 +38501TIP3 H225567 8.682 3.851 20.448 1.6618 -0.7411 -1.5761 +38502TIP3 OH225568 6.860 8.191 20.689 0.3711 -0.1628 -0.2662 +38502TIP3 H125569 6.896 8.280 20.698 -1.2492 0.4863 0.2322 +38502TIP3 H225570 6.765 8.204 20.688 0.1082 -1.7074 -2.3338 +38503TIP3 OH225571 7.388 11.570 22.121 0.4757 -0.4022 -0.4112 +38503TIP3 H125572 7.387 11.476 22.140 -1.0519 -0.5754 -1.2031 +38503TIP3 H225573 7.371 11.576 22.027 -0.3869 0.6791 -0.2095 +38504TIP3 OH225574 0.547 10.640 0.249 -0.1803 -0.3002 -0.1580 +38504TIP3 H125575 0.554 10.727 0.210 -1.1380 0.1472 0.6262 +38504TIP3 H225576 0.477 10.598 0.200 -0.8457 -0.0224 0.5423 +38505TIP3 OH225577 5.123 4.906 21.598 0.2991 0.5535 0.3961 +38505TIP3 H125578 5.113 4.934 21.507 -0.5797 1.2933 0.7099 +38505TIP3 H225579 5.197 4.956 21.631 0.0344 0.9715 0.3548 +38506TIP3 OH225580 2.415 7.067 21.674 -0.0515 0.3253 0.0158 +38506TIP3 H125581 2.464 7.148 21.689 1.7969 0.1370 -3.8273 +38506TIP3 H225582 2.330 7.097 21.642 0.1487 0.7754 -0.1145 +38507TIP3 OH225583 8.036 4.066 3.224 -0.0091 -0.2165 -0.5906 +38507TIP3 H125584 7.974 4.039 3.157 -0.9134 -1.4206 0.6695 +38507TIP3 H225585 8.113 4.010 3.209 -0.7432 -1.4917 0.1804 +38508TIP3 OH225586 3.964 5.011 21.737 -0.0734 -0.0236 0.5356 +38508TIP3 H125587 4.042 5.035 21.788 0.0445 2.2432 -0.5611 +38508TIP3 H225588 3.896 5.072 21.767 -0.5156 0.1215 -0.6977 +38509TIP3 OH225589 7.393 8.799 1.851 0.2744 -0.4002 0.2756 +38509TIP3 H125590 7.438 8.832 1.773 1.3646 -0.5151 0.8268 +38509TIP3 H225591 7.460 8.802 1.920 -0.5989 -0.5052 1.1591 +38510TIP3 OH225592 2.060 8.465 21.841 0.5983 -0.0399 -0.2896 +38510TIP3 H125593 2.061 8.561 21.838 -1.9272 0.1029 0.7835 +38510TIP3 H225594 2.057 8.439 21.749 -0.2867 1.0085 -0.5812 +38511TIP3 OH225595 1.680 0.436 19.423 0.7310 0.0394 1.0051 +38511TIP3 H125596 1.622 0.398 19.357 2.0621 0.3862 -0.4158 +38511TIP3 H225597 1.682 0.530 19.403 3.2561 -0.1970 -0.2471 +38512TIP3 OH225598 1.690 7.312 1.132 -0.4630 -0.1083 0.1759 +38512TIP3 H125599 1.666 7.392 1.179 -0.1739 0.2535 -0.2849 +38512TIP3 H225600 1.614 7.294 1.076 -0.0567 0.5236 -0.6048 +38513TIP3 OH225601 2.026 10.105 4.075 -1.0397 0.0415 0.1302 +38513TIP3 H125602 2.004 10.158 3.998 -2.7000 2.2286 1.9753 +38513TIP3 H225603 2.111 10.139 4.103 -0.0219 -1.3312 -1.1195 +38514TIP3 OH225604 3.371 8.528 21.496 -0.7836 0.2352 -0.3301 +38514TIP3 H125605 3.444 8.510 21.556 0.0628 0.9479 -1.1178 +38514TIP3 H225606 3.322 8.598 21.538 0.2483 1.2668 -0.8052 +38515TIP3 OH225607 8.816 2.281 21.729 0.1449 -0.8056 -0.4088 +38515TIP3 H125608 8.801 2.279 21.824 -2.8667 -0.9564 -0.8019 +38515TIP3 H225609 8.815 2.374 21.707 -0.4289 -0.8159 -0.4409 +38516TIP3 OH225610 11.534 6.424 22.244 -0.3049 0.3989 -0.5610 +38516TIP3 H125611 11.579 6.375 22.312 -1.9588 -2.3796 -1.3216 +38516TIP3 H225612 11.603 6.477 22.203 1.3871 -0.5275 0.9486 +38517TIP3 OH225613 8.744 1.229 20.147 0.3657 0.3447 -0.4349 +38517TIP3 H125614 8.705 1.142 20.142 0.2954 0.3664 -0.2839 +38517TIP3 H225615 8.797 1.228 20.227 1.2374 0.0927 -1.0021 +38518TIP3 OH225616 8.996 10.469 2.309 0.0691 0.1230 0.1731 +38518TIP3 H125617 9.091 10.479 2.300 -0.0271 2.5785 0.9509 +38518TIP3 H225618 8.960 10.542 2.258 -1.3865 -0.4934 0.2750 +38519TIP3 OH225619 11.050 2.965 1.605 -0.7089 -0.1927 -0.0627 +38519TIP3 H125620 11.030 2.877 1.636 -0.8936 0.1868 0.9489 +38519TIP3 H225621 11.122 2.994 1.662 -2.1581 1.1566 1.1783 +38520TIP3 OH225622 4.470 4.201 20.366 -0.0178 0.0491 -0.2166 +38520TIP3 H125623 4.487 4.270 20.301 1.1487 1.7645 1.7829 +38520TIP3 H225624 4.484 4.244 20.451 -1.3859 -2.1165 1.2017 +38521TIP3 OH225625 8.600 6.975 21.239 0.2946 0.9475 0.2715 +38521TIP3 H125626 8.646 6.970 21.155 -0.4118 -2.1383 -0.0519 +38521TIP3 H225627 8.661 6.938 21.303 -0.3220 0.3320 0.5197 +38522TIP3 OH225628 0.311 5.914 1.051 -0.2090 -0.0317 0.0408 +38522TIP3 H125629 0.273 6.000 1.035 0.8989 0.2524 -1.2522 +38522TIP3 H225630 0.376 5.903 0.981 0.2009 -1.5982 0.6250 +38523TIP3 OH225631 0.946 0.817 18.944 -0.3250 -0.1300 -0.3465 +38523TIP3 H125632 1.030 0.862 18.937 -0.7205 0.5749 -0.5832 +38523TIP3 H225633 0.968 0.725 18.930 0.6391 -0.1621 1.0842 +38524TIP3 OH225634 1.376 4.495 2.144 0.4794 0.3882 -0.3891 +38524TIP3 H125635 1.461 4.474 2.183 0.4098 0.1194 -0.3850 +38524TIP3 H225636 1.312 4.452 2.200 0.3504 0.4125 -0.5170 +38525TIP3 OH225637 6.822 9.682 2.043 -0.0638 0.4036 -0.7431 +38525TIP3 H125638 6.750 9.740 2.022 -0.9037 -0.0027 0.8943 +38525TIP3 H225639 6.891 9.740 2.077 -1.6858 0.3856 2.9961 +38526TIP3 OH225640 5.881 1.180 19.748 -0.4712 -0.1368 -0.5087 +38526TIP3 H125641 5.894 1.157 19.656 -0.2099 -0.3882 -0.4077 +38526TIP3 H225642 5.806 1.240 19.747 0.4190 1.0017 -1.0384 +38527TIP3 OH225643 5.400 6.494 1.925 0.3680 -0.0621 0.0718 +38527TIP3 H125644 5.463 6.422 1.921 -0.5189 -0.8076 -1.5323 +38527TIP3 H225645 5.374 6.508 1.834 -1.1900 0.7462 0.6033 +38528TIP3 OH225646 6.433 2.709 20.150 0.3504 -0.4467 0.3418 +38528TIP3 H125647 6.391 2.733 20.232 0.6004 -0.4371 0.4684 +38528TIP3 H225648 6.401 2.621 20.130 0.6853 -0.6522 0.7105 +38529TIP3 OH225649 9.160 6.411 1.451 -0.6484 0.5270 0.0019 +38529TIP3 H125650 9.066 6.420 1.436 -0.6701 1.8466 0.7736 +38529TIP3 H225651 9.189 6.345 1.388 -1.8344 1.1777 -1.2575 +38530TIP3 OH225652 0.962 10.320 21.040 0.0361 0.1968 -0.3987 +38530TIP3 H125653 0.934 10.381 21.109 0.2591 1.5484 -1.4564 +38530TIP3 H225654 1.053 10.344 21.022 -0.1054 0.0624 -1.3415 +38531TIP3 OH225655 4.706 10.170 22.146 -0.2423 0.3905 -0.1956 +38531TIP3 H125656 4.797 10.140 22.146 -0.7985 -1.4950 1.4288 +38531TIP3 H225657 4.654 10.090 22.138 -1.7937 1.4645 -1.5337 +38532TIP3 OH225658 0.931 0.472 20.300 -0.1635 -0.5485 -0.1933 +38532TIP3 H125659 0.872 0.496 20.228 -1.2043 -0.9381 0.5071 +38532TIP3 H225660 1.004 0.426 20.257 -0.1714 0.2665 -1.1151 +38533TIP3 OH225661 0.565 6.615 19.381 0.5043 0.3093 -0.0026 +38533TIP3 H125662 0.659 6.608 19.396 0.3781 0.8134 1.0529 +38533TIP3 H225663 0.540 6.527 19.351 1.4137 0.3525 -0.9642 +38534TIP3 OH225664 4.336 4.236 22.379 0.3667 0.2622 0.0059 +38534TIP3 H125665 4.248 4.253 22.412 0.4915 0.9779 -0.0226 +38534TIP3 H225666 4.365 4.319 22.343 1.3310 0.2108 0.6313 +38535TIP3 OH225667 8.264 8.659 2.934 0.2686 0.6759 0.7055 +38535TIP3 H125668 8.292 8.653 2.843 0.8969 1.4198 0.8328 +38535TIP3 H225669 8.169 8.650 2.931 0.2897 0.6542 -0.0223 +38536TIP3 OH225670 9.865 5.163 19.513 -0.4245 0.1083 0.1447 +38536TIP3 H125671 9.826 5.125 19.434 -1.5392 -0.5269 0.9656 +38536TIP3 H225672 9.960 5.153 19.500 -0.4269 2.0733 -2.0853 +38537TIP3 OH225673 6.396 6.135 2.887 0.1622 -0.4304 -0.2075 +38537TIP3 H125674 6.364 6.200 2.825 -1.1143 -0.8590 -0.0185 +38537TIP3 H225675 6.471 6.095 2.843 0.8522 1.0262 -0.3979 +38538TIP3 OH225676 2.247 6.839 19.633 -0.5117 -0.0839 -0.0864 +38538TIP3 H125677 2.192 6.794 19.697 -0.4932 -0.0018 -0.0114 +38538TIP3 H225678 2.337 6.815 19.658 -0.4657 0.5263 0.3689 +38539TIP3 OH225679 0.587 4.580 20.375 0.0329 -0.2192 -0.6025 +38539TIP3 H125680 0.586 4.487 20.352 0.2297 -0.1776 -0.7791 +38539TIP3 H225681 0.649 4.619 20.315 -1.7777 0.4451 -2.1505 +38540TIP3 OH225682 3.697 2.061 0.311 0.4076 -0.0752 -0.2175 +38540TIP3 H125683 3.645 1.982 0.320 1.0723 -0.3917 1.2174 +38540TIP3 H225684 3.778 2.033 0.268 0.9508 -0.3577 0.9376 +38541TIP3 OH225685 3.343 6.811 19.155 0.5568 -0.2456 0.6638 +38541TIP3 H125686 3.297 6.843 19.077 -2.0864 -1.1378 1.7288 +38541TIP3 H225687 3.407 6.748 19.121 1.0469 1.0453 -0.9153 +38542TIP3 OH225688 5.148 2.060 0.679 -0.0566 0.5480 -0.2024 +38542TIP3 H125689 5.227 2.030 0.635 1.0895 0.8893 1.5013 +38542TIP3 H225690 5.089 1.985 0.676 1.1126 -0.4317 0.2539 +38543TIP3 OH225691 8.560 5.667 22.159 0.1682 0.1418 0.0364 +38543TIP3 H125692 8.624 5.596 22.166 -0.0280 -0.2527 -1.7556 +38543TIP3 H225693 8.488 5.630 22.109 -0.2429 1.3910 -0.3357 +38544TIP3 OH225694 11.167 7.979 1.132 0.1606 0.1707 0.1923 +38544TIP3 H125695 11.168 7.956 1.039 -0.0027 -1.2298 0.5115 +38544TIP3 H225696 11.076 8.001 1.151 -0.0616 -0.7596 0.2754 +38545TIP3 OH225697 2.754 2.322 2.086 -0.3966 0.6281 -0.2735 +38545TIP3 H125698 2.723 2.305 1.997 -0.7935 -1.0060 0.1506 +38545TIP3 H225699 2.831 2.266 2.096 -0.6951 0.3533 0.5939 +38546TIP3 OH225700 10.488 6.609 3.535 0.4905 -0.0498 0.1632 +38546TIP3 H125701 10.562 6.554 3.561 1.3803 1.2948 0.5871 +38546TIP3 H225702 10.448 6.637 3.617 1.4297 1.7232 0.0652 +38547TIP3 OH225703 6.048 11.387 0.979 -0.4273 -0.2517 0.0477 +38547TIP3 H125704 6.074 11.447 1.049 1.9038 1.2939 -1.9718 +38547TIP3 H225705 6.123 11.330 0.967 -0.1549 0.4774 -2.1039 +38548TIP3 OH225706 0.923 4.837 21.134 0.1788 -0.0428 0.2312 +38548TIP3 H125707 0.985 4.838 21.062 0.5946 -0.0362 0.5810 +38548TIP3 H225708 0.852 4.895 21.107 2.4191 3.7319 1.6391 +38549TIP3 OH225709 4.564 0.705 21.068 -0.2247 0.5239 -0.5206 +38549TIP3 H125710 4.529 0.740 21.150 2.4721 0.3574 0.8124 +38549TIP3 H225711 4.596 0.618 21.092 -1.2252 -0.3590 -2.2825 +38550TIP3 OH225712 9.461 5.047 19.960 0.0606 0.2680 0.1148 +38550TIP3 H125713 9.378 5.014 19.927 0.7737 -0.4953 -1.0043 +38550TIP3 H225714 9.470 5.134 19.922 -1.2920 1.3586 2.1438 +38551TIP3 OH225715 8.514 2.365 19.784 0.0070 0.0083 0.2199 +38551TIP3 H125716 8.514 2.443 19.839 -1.0737 -0.7246 1.3071 +38551TIP3 H225717 8.443 2.311 19.819 -0.6862 -0.5083 -1.8843 +38552TIP3 OH225718 8.828 4.673 0.168 -0.1688 -0.1535 0.0442 +38552TIP3 H125719 8.867 4.587 0.182 -1.1663 -0.3916 1.6307 +38552TIP3 H225720 8.885 4.716 0.103 0.2600 -2.0344 -0.8832 +38553TIP3 OH225721 2.266 0.675 0.683 -0.1962 -0.3920 0.4609 +38553TIP3 H125722 2.205 0.741 0.717 -1.1226 0.1737 -2.0601 +38553TIP3 H225723 2.221 0.639 0.606 1.4588 -2.0643 0.2136 +38554TIP3 OH225724 5.072 0.478 0.087 0.0470 0.5417 0.3954 +38554TIP3 H125725 5.150 0.423 0.090 1.2466 1.9958 -1.7035 +38554TIP3 H225726 5.022 0.444 0.013 -1.5039 -0.5189 1.8545 +38555TIP3 OH225727 4.047 9.925 2.726 0.5526 -0.0052 0.0876 +38555TIP3 H125728 3.964 9.967 2.707 -0.7129 -1.4068 2.0955 +38555TIP3 H225729 4.112 9.995 2.719 -0.4262 0.7435 -3.3772 +38556TIP3 OH225730 0.844 1.986 18.136 0.1922 -0.2561 0.2367 +38556TIP3 H125731 0.912 1.978 18.069 -0.0020 -0.3929 0.0577 +38556TIP3 H225732 0.811 2.076 18.126 1.1329 0.2125 1.0799 +38557TIP3 OH225733 5.673 7.488 21.931 -0.7798 -0.7182 -0.1419 +38557TIP3 H125734 5.589 7.465 21.891 -0.9477 -0.7808 0.2488 +38557TIP3 H225735 5.659 7.575 21.969 -1.2885 -1.5630 1.6946 +38558TIP3 OH225736 0.078 6.617 18.488 0.4299 -0.0333 0.2389 +38558TIP3 H125737 0.053 6.656 18.571 1.7052 2.3128 -0.4012 +38558TIP3 H225738 0.007 6.556 18.468 -2.4105 2.8902 0.6982 +38559TIP3 OH225739 7.287 5.545 19.283 0.3508 -0.1492 0.0326 +38559TIP3 H125740 7.299 5.477 19.348 2.7118 1.5891 1.5588 +38559TIP3 H225741 7.218 5.601 19.319 0.8880 0.2009 0.5311 +38560TIP3 OH225742 1.499 10.202 0.679 -0.2512 0.5015 -0.2216 +38560TIP3 H125743 1.417 10.249 0.663 0.4273 2.3316 1.3001 +38560TIP3 H225744 1.564 10.270 0.693 1.1850 -0.9022 0.2922 +38561TIP3 OH225745 0.991 9.502 18.853 0.0338 0.4212 0.3983 +38561TIP3 H125746 1.013 9.555 18.777 -0.5032 -0.3892 -0.3446 +38561TIP3 H225747 0.922 9.552 18.898 1.2151 1.4952 1.0582 +38562TIP3 OH225748 7.812 3.522 22.231 0.2746 -0.2553 0.5314 +38562TIP3 H125749 7.760 3.568 22.297 2.6693 0.5336 2.0113 +38562TIP3 H225750 7.849 3.447 22.278 -0.6457 -1.6534 -0.8845 +38563TIP3 OH225751 7.657 10.806 18.477 0.8995 0.6690 -0.8741 +38563TIP3 H125752 7.633 10.889 18.436 0.6396 0.2248 -1.6311 +38563TIP3 H225753 7.585 10.787 18.537 0.0718 0.1171 -2.0010 +38564TIP3 OH225754 5.769 8.366 20.923 -1.0323 -0.2230 0.4694 +38564TIP3 H125755 5.731 8.425 20.857 1.1094 1.0121 0.2522 +38564TIP3 H225756 5.724 8.283 20.908 -0.6555 -0.0150 -2.6117 +38565TIP3 OH225757 10.386 1.795 20.565 0.4857 0.3487 0.1378 +38565TIP3 H125758 10.320 1.858 20.537 1.2767 0.7232 -0.9514 +38565TIP3 H225759 10.453 1.799 20.497 1.6379 -0.0200 1.2140 +38566TIP3 OH225760 10.379 7.176 2.383 0.1714 -0.2673 0.1298 +38566TIP3 H125761 10.292 7.210 2.362 0.8113 -0.6430 -3.9707 +38566TIP3 H225762 10.431 7.254 2.402 -0.5221 0.1348 0.4320 +38567TIP3 OH225763 10.954 2.064 21.530 -0.0909 0.1349 -0.4014 +38567TIP3 H125764 11.023 2.108 21.580 -0.3102 -1.4642 1.4420 +38567TIP3 H225765 10.872 2.095 21.569 -0.3812 0.8835 -1.5728 +38568TIP3 OH225766 5.419 0.919 0.270 -0.2384 -0.0705 0.4550 +38568TIP3 H125767 5.365 0.927 0.191 -1.4076 -0.5346 1.1792 +38568TIP3 H225768 5.405 1.002 0.316 -0.0744 -0.0662 0.4974 +38569TIP3 OH225769 3.805 5.913 1.010 0.6542 0.5825 -0.0698 +38569TIP3 H125770 3.887 5.943 0.971 0.2904 1.0155 -0.5093 +38569TIP3 H225771 3.757 5.993 1.029 0.4466 0.3400 0.4477 +38570TIP3 OH225772 11.458 0.545 3.728 -0.1421 -0.9172 0.0392 +38570TIP3 H125773 11.410 0.464 3.714 -2.1039 -0.0162 1.1880 +38570TIP3 H225774 11.519 0.549 3.654 -1.5215 -2.3425 -1.2601 +38571TIP3 OH225775 1.633 3.605 20.210 -0.5609 0.0623 0.1049 +38571TIP3 H125776 1.727 3.617 20.195 -0.1315 -1.0621 1.6117 +38571TIP3 H225777 1.607 3.537 20.148 0.0601 -0.9582 0.9346 +38572TIP3 OH225778 10.873 4.861 19.897 -0.4845 -0.1332 0.4094 +38572TIP3 H125779 10.860 4.936 19.955 -1.0467 -1.3322 1.9039 +38572TIP3 H225780 10.788 4.818 19.894 -0.4686 -0.0945 -1.3623 +38573TIP3 OH225781 8.709 0.636 18.621 0.7014 -0.3011 1.0412 +38573TIP3 H125782 8.628 0.676 18.652 0.1116 -1.5857 1.1949 +38573TIP3 H225783 8.726 0.565 18.683 0.7391 -1.4513 -0.2428 +38574TIP3 OH225784 2.009 1.921 21.597 -0.4156 -0.1583 0.7686 +38574TIP3 H125785 2.043 1.948 21.683 -0.3106 0.3854 0.5640 +38574TIP3 H225786 2.069 1.961 21.534 -0.8680 -0.0100 0.4262 +38575TIP3 OH225787 4.435 2.321 21.960 0.2272 -0.7963 0.6894 +38575TIP3 H125788 4.527 2.297 21.952 0.3789 -0.5322 1.4636 +38575TIP3 H225789 4.404 2.329 21.870 1.0956 -0.3993 0.4067 +38576TIP3 OH225790 8.156 6.315 2.975 0.4596 0.1172 -0.8242 +38576TIP3 H125791 8.112 6.270 3.047 -0.3094 -1.5158 -2.2238 +38576TIP3 H225792 8.237 6.267 2.963 1.2012 1.1895 -0.2552 +38577TIP3 OH225793 6.441 9.937 0.909 0.1513 0.5687 0.4397 +38577TIP3 H125794 6.518 9.986 0.881 0.7153 0.0193 1.0049 +38577TIP3 H225795 6.388 10.001 0.957 -0.5232 1.3574 -1.2760 +38578TIP3 OH225796 6.758 2.909 20.444 -0.0980 0.9013 -0.5782 +38578TIP3 H125797 6.800 2.835 20.401 -0.0588 0.8582 -0.4633 +38578TIP3 H225798 6.666 2.903 20.417 -0.2559 0.3624 0.0533 +38579TIP3 OH225799 11.007 11.400 21.132 -0.0251 -0.1500 0.4587 +38579TIP3 H125800 11.025 11.390 21.038 -0.5915 -1.6702 0.4818 +38579TIP3 H225801 11.025 11.492 21.150 -5.0375 1.7237 -2.3079 +38580TIP3 OH225802 3.441 0.361 1.475 -0.4690 -0.0124 1.0335 +38580TIP3 H125803 3.535 0.364 1.492 0.0753 -1.6441 -1.3294 +38580TIP3 H225804 3.424 0.434 1.416 -0.6379 0.1010 1.2200 +38581TIP3 OH225805 7.738 5.627 20.950 0.0434 0.2018 0.5104 +38581TIP3 H125806 7.675 5.641 20.879 1.5408 -1.4463 -1.2727 +38581TIP3 H225807 7.708 5.547 20.993 0.8204 -0.5686 -0.3229 +38582TIP3 OH225808 1.610 8.390 20.593 0.4355 -0.2881 0.6460 +38582TIP3 H125809 1.564 8.377 20.676 1.9702 -2.7709 1.2092 +38582TIP3 H225810 1.702 8.394 20.617 0.8095 0.6698 -0.8230 +38583TIP3 OH225811 4.972 3.720 1.696 -0.4092 -0.0957 -0.0268 +38583TIP3 H125812 4.949 3.629 1.677 0.5380 -0.7181 1.5952 +38583TIP3 H225813 4.930 3.738 1.779 -0.6850 1.0124 -0.3937 +38584TIP3 OH225814 8.837 9.404 19.396 0.4020 0.7963 0.6095 +38584TIP3 H125815 8.803 9.420 19.484 0.4765 1.8293 0.4597 +38584TIP3 H225816 8.787 9.463 19.340 -1.1545 -1.3361 -0.3995 +38585TIP3 OH225817 8.987 3.901 22.174 -0.4383 -0.9703 0.2877 +38585TIP3 H125818 9.014 3.826 22.227 1.2278 -0.2787 0.4876 +38585TIP3 H225819 8.974 3.865 22.086 -0.2382 -1.5936 0.5088 +38586TIP3 OH225820 11.006 8.034 21.374 0.5527 -0.1270 -0.2251 +38586TIP3 H125821 10.941 8.094 21.338 -0.7763 -0.8469 0.8818 +38586TIP3 H225822 10.982 7.948 21.338 1.0977 -0.3472 -0.0778 +38587TIP3 OH225823 4.080 4.953 19.840 -0.0714 0.3308 0.6273 +38587TIP3 H125824 4.123 4.930 19.758 -0.4250 -1.9546 1.0097 +38587TIP3 H225825 4.018 5.022 19.816 -0.9295 -1.0137 -1.2713 +38588TIP3 OH225826 10.477 0.440 20.951 0.3622 -1.1320 0.9617 +38588TIP3 H125827 10.539 0.413 21.019 -0.8940 0.9014 3.0636 +38588TIP3 H225828 10.517 0.517 20.911 0.7967 -1.9480 -0.2629 +38589TIP3 OH225829 1.828 10.616 21.053 -0.1901 0.0317 -0.0615 +38589TIP3 H125830 1.800 10.611 21.144 -2.2245 0.7079 -0.6090 +38589TIP3 H225831 1.808 10.529 21.017 -0.5823 0.1814 -0.1980 +38590TIP3 OH225832 10.495 7.649 19.790 0.1408 -0.2917 -0.9060 +38590TIP3 H125833 10.564 7.687 19.736 -0.0564 0.5617 -0.5787 +38590TIP3 H225834 10.539 7.582 19.842 0.4883 -0.5632 -1.5433 +38591TIP3 OH225835 5.167 5.948 0.386 -0.1486 -0.3230 0.0089 +38591TIP3 H125836 5.148 6.006 0.460 -0.1547 2.5400 -2.0278 +38591TIP3 H225837 5.247 5.903 0.411 -1.1393 -0.9175 2.4621 +38592TIP3 OH225838 4.501 3.972 0.833 0.6522 -0.3041 0.0289 +38592TIP3 H125839 4.481 3.958 0.925 2.9098 0.6528 0.7374 +38592TIP3 H225840 4.578 4.029 0.833 0.7029 -0.2452 -2.4526 +38593TIP3 OH225841 0.748 6.159 0.800 0.2078 0.1748 -0.1914 +38593TIP3 H125842 0.767 6.098 0.871 1.9628 1.2674 0.3633 +38593TIP3 H225843 0.716 6.238 0.844 1.2127 0.8261 -0.5846 +38594TIP3 OH225844 1.647 1.556 0.349 0.1225 -0.1434 0.3388 +38594TIP3 H125845 1.615 1.602 0.426 0.0247 -0.4541 0.4852 +38594TIP3 H225846 1.736 1.589 0.336 -0.0718 0.3472 0.2300 +38595TIP3 OH225847 7.009 0.569 3.728 0.0441 0.4022 -0.0445 +38595TIP3 H125848 7.047 0.630 3.665 0.7005 -1.8526 -1.9449 +38595TIP3 H225849 7.079 0.506 3.747 -0.5609 0.2381 1.9506 +38596TIP3 OH225850 2.323 1.076 22.147 -0.6958 -0.3404 -0.1892 +38596TIP3 H125851 2.232 1.097 22.125 -0.5686 1.4586 0.8404 +38596TIP3 H225852 2.369 1.160 22.142 0.7658 -1.0934 0.0536 +38597TIP3 OH225853 6.703 7.325 20.550 -0.2103 -0.6176 -0.3779 +38597TIP3 H125854 6.648 7.278 20.613 3.3201 -1.6516 2.2694 +38597TIP3 H225855 6.729 7.405 20.596 -0.6291 0.6073 -2.1546 +38598TIP3 OH225856 7.834 10.456 0.953 0.0562 0.2436 -0.2915 +38598TIP3 H125857 7.803 10.368 0.973 1.3584 -0.1439 0.1182 +38598TIP3 H225858 7.919 10.462 0.997 -1.1096 2.6025 1.9595 +38599TIP3 OH225859 6.110 7.564 20.031 -0.4130 -1.0234 0.0293 +38599TIP3 H125860 6.070 7.594 20.113 1.8583 0.7683 0.5642 +38599TIP3 H225861 6.038 7.522 19.984 -3.1402 2.4742 0.6620 +38600TIP3 OH225862 6.850 11.530 3.261 0.4734 -0.1048 0.3534 +38600TIP3 H125863 6.779 11.574 3.213 0.4799 0.7648 1.0987 +38600TIP3 H225864 6.807 11.496 3.339 0.7837 0.0417 0.5920 +38601TIP3 OH225865 6.583 9.403 21.440 0.5752 0.7073 0.5749 +38601TIP3 H125866 6.602 9.355 21.359 -1.1038 0.7862 0.1067 +38601TIP3 H225867 6.556 9.335 21.502 0.2156 0.8178 0.5422 +38602TIP3 OH225868 6.270 10.134 20.875 -0.1394 -0.3010 0.2632 +38602TIP3 H125869 6.248 10.169 20.789 -0.4646 -0.0445 0.4522 +38602TIP3 H225870 6.193 10.151 20.929 1.0432 2.0270 1.3537 +38603TIP3 OH225871 10.422 9.182 20.127 0.5792 0.4608 0.0352 +38603TIP3 H125872 10.415 9.276 20.142 1.8093 0.6115 -0.2067 +38603TIP3 H225873 10.495 9.173 20.065 -0.4769 -0.5613 -1.1042 +38604TIP3 OH225874 0.576 3.006 20.858 0.2893 -0.7019 0.1830 +38604TIP3 H125875 0.607 3.032 20.945 -1.4558 0.4196 0.5073 +38604TIP3 H225876 0.633 3.054 20.797 0.3332 -0.0463 0.7335 +38605TIP3 OH225877 1.376 5.861 3.307 -0.2134 -0.2965 -0.2003 +38605TIP3 H125878 1.468 5.888 3.311 -0.2329 -0.1571 -0.6126 +38605TIP3 H225879 1.333 5.913 3.375 -0.0544 -0.0909 -0.2565 +38606TIP3 OH225880 10.075 7.530 20.159 -0.0650 -0.1372 -0.4385 +38606TIP3 H125881 10.029 7.600 20.112 -0.4916 -0.7381 -0.9394 +38606TIP3 H225882 10.024 7.518 20.239 1.2892 1.6518 0.7773 +38607TIP3 OH225883 4.137 4.876 19.578 0.1024 -0.3645 0.1554 +38607TIP3 H125884 4.061 4.825 19.549 -0.5901 -0.3326 1.7978 +38607TIP3 H225885 4.144 4.947 19.514 -1.5078 -0.1498 0.1782 +38608TIP3 OH225886 6.939 0.149 19.088 -0.6191 -0.2360 0.3083 +38608TIP3 H125887 6.844 0.151 19.099 -0.4462 2.9519 2.3017 +38608TIP3 H225888 6.959 0.056 19.073 -3.9897 -1.0147 -0.1450 +38609TIP3 OH225889 5.948 5.864 21.457 0.4511 -0.1227 0.1043 +38609TIP3 H125890 5.853 5.881 21.460 0.4655 -0.1976 1.1487 +38609TIP3 H225891 5.987 5.951 21.452 0.3200 -0.1097 -1.0006 +38610TIP3 OH225892 7.117 8.174 19.944 -0.2996 -0.2941 -0.3359 +38610TIP3 H125893 7.154 8.092 19.978 0.4248 0.1662 0.0182 +38610TIP3 H225894 7.164 8.242 19.991 -1.7181 0.3228 0.2206 +38611TIP3 OH225895 9.339 3.603 20.077 0.8473 0.2687 -0.1745 +38611TIP3 H125896 9.335 3.550 20.157 1.8850 -0.2100 -0.4300 +38611TIP3 H225897 9.400 3.557 20.020 1.1578 1.3207 -0.7199 +38612TIP3 OH225898 7.187 1.024 18.855 -0.5411 -0.1488 -0.1011 +38612TIP3 H125899 7.204 1.081 18.929 -0.0034 1.1123 -1.1571 +38612TIP3 H225900 7.265 1.031 18.800 -0.3553 -2.0923 -0.1754 +38613TIP3 OH225901 7.841 11.393 18.527 -0.2563 0.1739 -0.1761 +38613TIP3 H125902 7.876 11.446 18.456 -0.0015 0.9970 0.5486 +38613TIP3 H225903 7.759 11.436 18.552 -0.8917 -0.7227 -0.6776 +38614TIP3 OH225904 9.507 7.381 19.359 0.2104 0.9335 -0.3543 +38614TIP3 H125905 9.598 7.359 19.340 1.0148 2.5703 1.2999 +38614TIP3 H225906 9.457 7.306 19.327 2.2901 -0.8872 0.4347 +38615TIP3 OH225907 11.123 4.425 19.856 -0.5763 0.7234 0.3830 +38615TIP3 H125908 11.187 4.469 19.800 -1.1842 -0.1888 -1.0954 +38615TIP3 H225909 11.175 4.366 19.910 0.0259 1.6548 0.8568 +38616TIP3 OH225910 10.014 5.081 3.352 -0.3503 0.5224 1.0249 +38616TIP3 H125911 10.009 5.145 3.424 -1.3176 0.2473 1.2200 +38616TIP3 H225912 10.042 5.132 3.277 0.7223 0.8100 1.6033 +38617TIP3 OH225913 11.215 7.770 19.915 -0.0072 0.3294 -0.4471 +38617TIP3 H125914 11.168 7.836 19.965 0.6669 -0.3219 1.1140 +38617TIP3 H225915 11.282 7.819 19.867 0.3219 0.8253 0.4996 +38618TIP3 OH225916 3.836 4.106 0.212 -0.2874 0.0620 -0.0666 +38618TIP3 H125917 3.922 4.119 0.172 0.6944 -1.6740 1.3330 +38618TIP3 H225918 3.805 4.195 0.233 1.2320 0.7042 -0.4414 +38619TIP3 OH225919 7.642 9.207 22.369 -0.3361 0.0095 0.1447 +38619TIP3 H125920 7.705 9.251 22.313 -0.8961 0.4361 -0.1493 +38619TIP3 H225921 7.661 9.241 22.457 0.1324 -0.1989 0.1307 +38620TIP3 OH225922 5.434 10.388 19.060 -0.8172 0.1677 0.4696 +38620TIP3 H125923 5.438 10.412 18.967 -1.9802 0.5250 0.4954 +38620TIP3 H225924 5.518 10.344 19.077 0.3696 2.0783 -0.1653 +38621TIP3 OH225925 11.017 3.012 21.178 0.3760 0.0505 0.0966 +38621TIP3 H125926 11.070 3.078 21.222 -0.7801 0.0351 1.5843 +38621TIP3 H225927 10.977 3.058 21.104 0.6526 0.6553 0.3207 +38622TIP3 OH225928 10.931 2.803 0.829 -0.0727 -0.1314 0.2297 +38622TIP3 H125929 10.918 2.719 0.874 -1.4028 -0.1545 -0.1420 +38622TIP3 H225930 11.016 2.794 0.786 0.4836 -0.7117 1.4147 +38623TIP3 OH225931 2.947 9.203 1.538 0.4169 0.1357 -0.2387 +38623TIP3 H125932 2.873 9.259 1.559 1.5125 0.6887 2.6013 +38623TIP3 H225933 2.921 9.116 1.569 1.5976 0.7296 2.7797 +38624TIP3 OH225934 10.848 3.871 2.161 -0.2490 0.1878 0.2021 +38624TIP3 H125935 10.791 3.851 2.235 1.1438 0.3008 1.3528 +38624TIP3 H225936 10.889 3.788 2.138 1.2491 0.5774 1.2793 +38625TIP3 OH225937 11.231 8.868 2.504 -0.0825 -0.3116 0.0076 +38625TIP3 H125938 11.219 8.910 2.589 -0.7064 1.0364 -0.7167 +38625TIP3 H225939 11.145 8.831 2.483 -0.7188 1.7345 -1.2331 +38626TIP3 OH225940 -0.024 10.950 0.297 0.2301 0.2499 -0.3919 +38626TIP3 H125941 0.019 10.866 0.283 0.8471 0.6627 -1.0312 +38626TIP3 H225942 0.014 11.008 0.231 -0.3969 0.9563 -0.1475 +38627TIP3 OH225943 10.626 3.252 1.484 0.0285 0.3036 -0.3141 +38627TIP3 H125944 10.632 3.330 1.540 -0.8492 -0.6417 1.1741 +38627TIP3 H225945 10.716 3.222 1.475 0.3312 1.2402 -0.5401 +38628TIP3 OH225946 0.504 6.376 3.442 0.5955 0.4328 0.3955 +38628TIP3 H125947 0.462 6.298 3.404 0.4136 0.1298 1.2086 +38628TIP3 H225948 0.455 6.392 3.523 0.7247 1.3100 0.3064 +38629TIP3 OH225949 9.878 10.914 19.490 -0.2092 0.1627 0.1194 +38629TIP3 H125950 9.897 10.896 19.582 -0.5719 -0.1287 0.1382 +38629TIP3 H225951 9.842 10.833 19.456 -2.3201 0.9557 0.3338 +38630TIP3 OH225952 9.731 1.670 3.206 0.5726 0.0135 0.1654 +38630TIP3 H125953 9.781 1.724 3.267 2.9295 -1.2009 -0.5619 +38630TIP3 H225954 9.762 1.581 3.222 -0.5025 -0.6410 -1.1768 +38631TIP3 OH225955 5.360 1.630 0.554 -0.2535 0.0676 0.0974 +38631TIP3 H125956 5.392 1.615 0.465 -0.7539 -0.5085 0.0090 +38631TIP3 H225957 5.265 1.633 0.546 -0.3842 -1.3629 0.8014 +38632TIP3 OH225958 8.676 4.777 21.566 0.0341 -0.1450 -0.4831 +38632TIP3 H125959 8.744 4.716 21.592 -0.0865 0.4824 1.5005 +38632TIP3 H225960 8.715 4.864 21.578 -0.5335 0.2119 -1.0874 +38633TIP3 OH225961 7.966 9.174 1.105 0.0058 -0.6448 -0.2979 +38633TIP3 H125962 8.021 9.127 1.168 -0.7190 0.0706 0.9272 +38633TIP3 H225963 7.888 9.119 1.095 -0.6759 0.0631 0.8499 +38634TIP3 OH225964 0.725 7.186 1.141 0.1842 0.0543 -0.3615 +38634TIP3 H125965 0.711 7.279 1.121 1.2231 0.4010 0.4418 +38634TIP3 H225966 0.653 7.164 1.199 0.6672 0.7304 0.5185 +38635TIP3 OH225967 11.225 5.951 20.637 -0.1323 0.3922 -0.0962 +38635TIP3 H125968 11.163 5.990 20.575 -0.6115 0.9658 0.7356 +38635TIP3 H225969 11.308 5.994 20.617 -0.5379 1.4396 0.4365 +38636TIP3 OH225970 1.983 11.015 0.211 0.3754 -0.9498 0.1050 +38636TIP3 H125971 1.948 11.067 0.139 0.3324 -0.5411 0.4201 +38636TIP3 H225972 2.048 11.071 0.252 0.0172 -0.9698 0.7196 +38637TIP3 OH225973 5.831 0.969 1.003 -0.0558 0.4213 -0.2681 +38637TIP3 H125974 5.902 1.032 0.997 0.1977 0.2433 0.6826 +38637TIP3 H225975 5.849 0.919 1.083 -1.7099 0.9378 0.4877 +38638TIP3 OH225976 9.412 5.990 0.686 -0.5211 -0.3673 -0.2418 +38638TIP3 H125977 9.437 5.911 0.734 0.7953 0.6981 0.9267 +38638TIP3 H225978 9.495 6.030 0.661 -1.1364 1.0266 -0.1469 +38639TIP3 OH225979 0.469 5.732 1.736 -0.1675 0.1132 -0.0748 +38639TIP3 H125980 0.521 5.718 1.816 0.8123 -1.3714 -0.9175 +38639TIP3 H225981 0.439 5.644 1.712 -0.9820 0.6284 -1.0143 +38640TIP3 OH225982 1.180 2.351 21.559 0.0518 -0.2929 0.7874 +38640TIP3 H125983 1.174 2.273 21.505 -0.1641 0.3610 -0.1598 +38640TIP3 H225984 1.259 2.396 21.529 0.6245 -0.5293 1.8671 +38641TIP3 OH225985 4.428 2.502 19.584 -0.0612 -0.4172 -0.5014 +38641TIP3 H125986 4.431 2.410 19.557 0.1819 -1.1772 1.9137 +38641TIP3 H225987 4.408 2.549 19.503 1.5223 -2.4050 -2.1962 +38642TIP3 OH225988 5.386 5.811 0.493 0.1382 0.0703 -0.2453 +38642TIP3 H125989 5.389 5.717 0.513 -1.5042 0.0034 -0.1792 +38642TIP3 H225990 5.434 5.852 0.565 -1.1847 -0.5710 1.0659 +38643TIP3 OH225991 7.758 2.255 20.599 0.2204 0.0048 0.1066 +38643TIP3 H125992 7.713 2.218 20.674 0.2632 -0.5831 -0.1551 +38643TIP3 H225993 7.792 2.180 20.551 1.2425 0.4239 0.1402 +38644TIP3 OH225994 3.123 5.161 20.691 -0.3828 0.4542 0.2150 +38644TIP3 H125995 3.198 5.189 20.637 -1.4404 1.6256 -0.7007 +38644TIP3 H225996 3.067 5.113 20.629 0.5932 -2.4092 1.3740 +38645TIP3 OH225997 5.354 3.723 20.336 -0.0378 -0.7231 0.0738 +38645TIP3 H125998 5.295 3.735 20.261 -0.2245 -0.1488 0.3076 +38645TIP3 H225999 5.442 3.723 20.297 -0.2063 -2.6171 -0.3991 +38646TIP3 OH226000 0.674 1.656 19.887 0.0368 -0.2740 0.5364 +38646TIP3 H126001 0.695 1.730 19.944 -0.7098 -0.2152 0.7519 +38646TIP3 H226002 0.590 1.681 19.847 0.2687 -0.5708 -0.1453 +38647TIP3 OH226003 2.098 5.068 20.955 0.3105 0.3782 0.0046 +38647TIP3 H126004 2.056 5.135 20.900 0.3202 0.5733 0.2305 +38647TIP3 H226005 2.190 5.096 20.959 0.4442 -0.0051 -0.4265 +38648TIP3 OH226006 7.975 4.651 3.530 0.3470 0.0430 0.2950 +38648TIP3 H126007 8.049 4.604 3.490 0.3884 -0.6417 1.1478 +38648TIP3 H226008 7.927 4.583 3.577 0.5409 0.9016 1.7653 +38649TIP3 OH226009 5.175 5.529 21.244 0.5832 0.1851 -0.0203 +38649TIP3 H126010 5.186 5.569 21.330 -1.2040 -0.1558 0.3932 +38649TIP3 H226011 5.081 5.513 21.236 1.0014 -2.3246 -0.8917 +38650TIP3 OH226012 7.481 6.067 1.879 -0.2132 0.2824 0.1136 +38650TIP3 H126013 7.512 5.978 1.860 -0.9886 0.0688 -0.1759 +38650TIP3 H226014 7.489 6.113 1.795 -0.5546 0.2645 0.0724 +38651TIP3 OH226015 5.858 6.606 1.116 0.2943 -0.2245 0.0281 +38651TIP3 H126016 5.783 6.552 1.091 -0.9523 0.7974 1.4233 +38651TIP3 H226017 5.827 6.657 1.190 1.9094 1.3376 -0.3234 +38652TIP3 OH226018 6.056 9.775 20.545 -0.2175 -0.0939 -0.2796 +38652TIP3 H126019 6.126 9.838 20.561 -0.4282 -0.0341 0.4582 +38652TIP3 H226020 6.060 9.757 20.452 -0.2683 1.1549 -0.5375 +38653TIP3 OH226021 0.388 2.883 0.994 -0.0823 -0.1332 0.0982 +38653TIP3 H126022 0.374 2.957 1.054 -0.8380 0.8184 -1.1881 +38653TIP3 H226023 0.477 2.896 0.962 0.3957 -0.7564 1.1353 +38654TIP3 OH226024 9.223 7.727 1.903 0.1867 -0.3005 0.3684 +38654TIP3 H126025 9.160 7.799 1.903 -0.6452 -0.9820 -0.7413 +38654TIP3 H226026 9.204 7.679 1.984 1.2679 1.1279 1.4980 +38655TIP3 OH226027 0.657 9.076 21.209 -0.4513 -0.0748 -0.1090 +38655TIP3 H126028 0.688 9.061 21.298 2.0161 -1.1860 -1.0715 +38655TIP3 H226029 0.565 9.050 21.211 -0.2603 -0.7626 1.9336 +38656TIP3 OH226030 8.923 7.886 21.861 0.5287 0.2756 0.1138 +38656TIP3 H126031 8.899 7.860 21.772 -0.0671 1.8393 -0.2181 +38656TIP3 H226032 8.903 7.809 21.915 -1.8613 0.2573 -0.6852 +38657TIP3 OH226033 11.384 6.495 19.116 -0.4341 -0.3548 -0.0769 +38657TIP3 H126034 11.352 6.575 19.075 -0.6538 -0.0233 0.7032 +38657TIP3 H226035 11.456 6.465 19.061 0.1523 0.8072 0.0354 +38658TIP3 OH226036 8.119 7.344 0.172 -0.1073 0.1753 0.7419 +38658TIP3 H126037 8.146 7.314 0.086 -0.3284 0.6671 0.4984 +38658TIP3 H226038 8.144 7.436 0.175 -2.0678 0.7752 0.3505 +38659TIP3 OH226039 3.389 5.715 20.164 -0.5505 0.3290 -0.1164 +38659TIP3 H126040 3.436 5.672 20.094 -0.3158 -0.6450 0.6259 +38659TIP3 H226041 3.404 5.660 20.241 -1.4502 0.9455 0.5193 +38660TIP3 OH226042 11.269 0.036 20.279 -0.2757 -0.0048 0.4287 +38660TIP3 H126043 11.353 0.064 20.243 0.1254 0.8995 1.9483 +38660TIP3 H226044 11.282 -0.056 20.302 -0.8394 -0.8977 -2.4174 +38661TIP3 OH226045 6.827 9.411 1.975 -0.4107 -0.2305 0.5462 +38661TIP3 H126046 6.839 9.502 1.999 -1.7973 -0.2835 1.5583 +38661TIP3 H226047 6.915 9.378 1.960 0.0551 1.6145 -1.2630 +38662TIP3 OH226048 5.063 4.906 0.374 0.5951 0.3181 -0.1593 +38662TIP3 H126049 5.095 4.861 0.296 -1.3410 -0.3860 -0.5994 +38662TIP3 H226050 5.140 4.914 0.430 1.9034 0.2998 -1.8722 +38663TIP3 OH226051 8.248 5.494 19.239 -0.1800 0.1186 -0.2485 +38663TIP3 H126052 8.244 5.423 19.175 1.2283 0.2309 -0.4969 +38663TIP3 H226053 8.180 5.556 19.211 -0.0602 -0.1721 -1.2150 +38664TIP3 OH226054 1.768 3.433 22.316 0.2702 0.4473 0.3667 +38664TIP3 H126055 1.805 3.372 22.252 0.8125 -0.3109 1.3736 +38664TIP3 H226056 1.843 3.484 22.346 -0.1181 1.3679 -0.1806 +38665TIP3 OH226057 1.251 4.897 21.252 0.1005 -0.0512 -0.2699 +38665TIP3 H126058 1.180 4.842 21.284 -0.4791 0.9172 0.1537 +38665TIP3 H226059 1.268 4.959 21.323 1.3061 -0.1942 -0.4010 +38666TIP3 OH226060 2.413 0.343 19.779 -0.4234 0.1420 -0.3301 +38666TIP3 H126061 2.491 0.295 19.809 -0.6117 -0.2606 -0.4874 +38666TIP3 H226062 2.410 0.328 19.685 0.0528 1.2451 -0.5443 +38667TIP3 OH226063 10.079 10.043 21.148 -0.0547 0.1819 0.1070 +38667TIP3 H126064 10.020 9.968 21.139 0.4311 -0.0327 -1.4834 +38667TIP3 H226065 10.022 10.114 21.178 -1.0109 -0.1867 -0.7850 +38668TIP3 OH226066 7.502 9.208 1.588 -0.6956 -0.2572 0.0544 +38668TIP3 H126067 7.560 9.281 1.567 0.4694 -1.0829 0.3419 +38668TIP3 H226068 7.426 9.249 1.630 -0.3056 0.8306 -0.2759 +38669TIP3 OH226069 10.618 8.684 20.916 -0.0151 0.0939 0.5446 +38669TIP3 H126070 10.647 8.687 20.825 1.0950 -2.5910 0.7146 +38669TIP3 H226071 10.523 8.696 20.912 -0.2911 -2.0966 -1.2373 +38670TIP3 OH226072 8.775 6.693 2.930 -0.2529 -0.2033 -0.1570 +38670TIP3 H126073 8.757 6.729 2.844 -0.2923 0.8390 0.2732 +38670TIP3 H226074 8.849 6.634 2.917 -0.7601 -0.6686 -1.0364 +38671TIP3 OH226075 0.961 3.762 1.809 0.0508 0.6019 -0.1667 +38671TIP3 H126076 0.993 3.834 1.864 1.5898 -0.3716 0.2677 +38671TIP3 H226077 0.866 3.776 1.804 -0.0522 1.0748 2.2170 +38672TIP3 OH226078 6.618 8.594 21.255 -0.3077 0.6052 0.5069 +38672TIP3 H126079 6.634 8.672 21.308 1.4601 0.5175 0.1610 +38672TIP3 H226080 6.585 8.628 21.172 -5.2787 0.6835 2.1390 +38673TIP3 OH226081 11.328 2.472 22.074 0.3285 0.1667 -0.4761 +38673TIP3 H126082 11.344 2.497 22.165 -0.1107 -2.3327 0.3671 +38673TIP3 H226083 11.415 2.453 22.039 0.5442 1.6018 -0.7415 +38674TIP3 OH226084 7.592 11.221 3.459 -0.1941 0.1172 0.4290 +38674TIP3 H126085 7.597 11.222 3.555 1.2670 -1.3386 0.4070 +38674TIP3 H226086 7.682 11.235 3.430 -0.5589 0.1512 -0.7376 +38675TIP3 OH226087 1.002 3.296 3.761 0.8261 -0.1831 -0.1497 +38675TIP3 H126088 1.032 3.335 3.843 0.8476 -1.4015 0.4496 +38675TIP3 H226089 1.071 3.233 3.739 1.2172 0.6964 -1.5422 +38676TIP3 OH226090 1.882 11.588 21.113 -0.1155 -0.5585 0.1281 +38676TIP3 H126091 1.826 11.513 21.135 0.2342 -1.0571 -0.6380 +38676TIP3 H226092 1.966 11.567 21.154 -0.3807 0.0422 1.0116 +38677TIP3 OH226093 1.322 3.085 2.132 -0.2765 -0.1355 0.8629 +38677TIP3 H126094 1.262 3.150 2.094 0.4096 -0.5656 -1.0791 +38677TIP3 H226095 1.265 3.015 2.163 -0.9439 0.8137 1.8709 +38678TIP3 OH226096 8.225 5.018 1.588 0.0124 0.2036 -0.0648 +38678TIP3 H126097 8.257 4.977 1.508 -2.3639 0.2403 -1.1382 +38678TIP3 H226098 8.289 5.088 1.606 1.3451 -0.6891 -1.1151 +38679TIP3 OH226099 10.433 6.124 19.818 0.6994 0.2620 -0.6224 +38679TIP3 H126100 10.355 6.117 19.763 0.7116 -1.9772 -0.4401 +38679TIP3 H226101 10.404 6.173 19.895 -1.2003 -2.2719 0.4290 +38680TIP3 OH226102 2.452 11.366 20.006 0.0707 0.8412 -0.8666 +38680TIP3 H126103 2.378 11.315 20.038 -1.9295 2.1124 -3.1228 +38680TIP3 H226104 2.507 11.303 19.959 1.7005 -0.5269 2.5587 +38681TIP3 OH226105 2.159 8.067 21.575 -0.6475 -0.1341 -0.2543 +38681TIP3 H126106 2.248 8.032 21.566 -1.0176 -0.8022 -1.4061 +38681TIP3 H226107 2.105 7.991 21.595 -0.7133 0.5198 2.4667 +38682TIP3 OH226108 6.636 9.142 21.025 0.0272 0.1187 -0.1829 +38682TIP3 H126109 6.542 9.121 21.021 -0.5705 1.9666 1.7046 +38682TIP3 H226110 6.656 9.177 20.938 -1.5502 1.3544 -0.1170 +38683TIP3 OH226111 6.520 4.161 1.967 -0.7404 0.2134 -0.2345 +38683TIP3 H126112 6.488 4.246 1.936 -0.1083 1.2913 1.8786 +38683TIP3 H226113 6.591 4.138 1.907 -2.6578 -0.1954 -2.4547 +38684TIP3 OH226114 2.214 2.673 20.606 0.2083 0.2876 0.1913 +38684TIP3 H126115 2.210 2.588 20.650 1.5255 0.4498 0.6460 +38684TIP3 H226116 2.282 2.721 20.652 0.4164 1.1017 -0.9276 +38685TIP3 OH226117 2.229 6.309 21.760 0.0592 -0.2107 0.1218 +38685TIP3 H126118 2.218 6.215 21.748 -1.1635 -0.1447 0.5543 +38685TIP3 H226119 2.278 6.317 21.842 -3.0290 -0.4741 2.1571 +38686TIP3 OH226120 0.866 5.525 19.288 0.4108 0.1297 0.3963 +38686TIP3 H126121 0.956 5.539 19.317 0.9124 -3.3524 0.8825 +38686TIP3 H226122 0.868 5.441 19.243 -2.5894 0.0415 0.2441 +38687TIP3 OH226123 7.529 4.068 2.999 -0.3597 -0.4106 1.3562 +38687TIP3 H126124 7.482 3.989 2.974 0.2619 -0.3250 -0.1713 +38687TIP3 H226125 7.584 4.089 2.923 0.7459 0.5370 2.3737 +38688TIP3 OH226126 4.558 9.308 20.438 0.7188 -0.0555 -0.1215 +38688TIP3 H126127 4.498 9.364 20.389 1.0195 0.0164 -0.4078 +38688TIP3 H226128 4.642 9.353 20.434 0.8204 -0.2138 0.1821 +38689TIP3 OH226129 10.473 9.000 1.991 -0.0720 0.4715 0.2836 +38689TIP3 H126130 10.458 8.926 2.050 -0.2359 -0.4007 -0.8306 +38689TIP3 H226131 10.389 9.045 1.986 -0.0567 0.5536 0.7060 +38690TIP3 OH226132 7.014 0.713 21.722 -0.3227 0.4618 0.0909 +38690TIP3 H126133 7.080 0.667 21.773 -1.5988 0.1364 1.5137 +38690TIP3 H226134 6.997 0.656 21.647 -1.0452 -0.8959 1.2271 +38691TIP3 OH226135 3.680 2.773 22.359 0.3398 0.0511 -0.0142 +38691TIP3 H126136 3.588 2.745 22.355 0.7304 -1.1883 -2.5514 +38691TIP3 H226137 3.721 2.713 22.421 -0.3935 0.0985 0.5324 +38692TIP3 OH226138 1.867 2.442 1.970 -0.1862 0.6895 0.1230 +38692TIP3 H126139 1.894 2.447 1.878 -2.1731 0.8375 -0.5043 +38692TIP3 H226140 1.791 2.384 1.969 -0.8955 1.5523 1.5170 +38693TIP3 OH226141 6.453 11.464 1.364 -0.1929 1.1234 -0.4490 +38693TIP3 H126142 6.453 11.377 1.324 -1.3632 0.7974 0.1978 +38693TIP3 H226143 6.457 11.447 1.458 2.6760 1.8813 -0.3384 +38694TIP3 OH226144 9.295 2.894 1.050 0.1234 0.0091 0.0885 +38694TIP3 H126145 9.326 2.859 1.134 0.9168 0.7868 0.1431 +38694TIP3 H226146 9.355 2.858 0.985 0.2724 0.3846 0.0146 +38695TIP3 OH226147 9.618 3.016 3.491 -0.9767 -0.0242 -0.0697 +38695TIP3 H126148 9.645 3.005 3.400 -2.1163 0.2470 -0.4659 +38695TIP3 H226149 9.682 2.967 3.542 -1.4458 -1.8786 -1.1744 +38696TIP3 OH226150 9.464 0.626 22.481 -0.3205 0.1702 -0.0909 +38696TIP3 H126151 9.518 0.695 22.443 -0.1645 1.6010 2.4793 +38696TIP3 H226152 9.375 0.660 22.477 -0.2412 0.5768 1.2049 +38697TIP3 OH226153 8.036 4.882 21.456 0.0427 -0.1662 0.1736 +38697TIP3 H126154 8.068 4.956 21.403 0.0752 0.3994 0.9644 +38697TIP3 H226155 7.991 4.826 21.393 -0.8769 1.0374 -0.2903 +38698TIP3 OH226156 7.544 0.993 21.326 0.8391 0.0809 0.5746 +38698TIP3 H126157 7.565 0.924 21.390 0.5047 0.3632 0.9916 +38698TIP3 H226158 7.534 0.946 21.243 -0.0738 -0.4744 0.9806 +38699TIP3 OH226159 10.129 2.184 2.676 0.4752 -0.0565 0.0990 +38699TIP3 H126160 10.059 2.185 2.741 -0.5073 -0.8848 -0.9181 +38699TIP3 H226161 10.108 2.256 2.617 1.2657 0.5769 0.5634 +38700TIP3 OH226162 9.432 5.596 18.538 -0.1113 0.0959 0.1290 +38700TIP3 H126163 9.436 5.670 18.477 1.5266 0.4934 0.6663 +38700TIP3 H226164 9.480 5.626 18.615 -0.7928 -0.9706 1.0019 +38701TIP3 OH226165 0.396 1.625 19.730 -0.2456 0.1492 0.2473 +38701TIP3 H126166 0.435 1.539 19.745 0.8072 0.6874 0.6517 +38701TIP3 H226167 0.311 1.621 19.774 0.6510 -0.0039 2.0396 +38702TIP3 OH226168 6.391 9.040 0.732 -0.6814 -0.1251 0.1905 +38702TIP3 H126169 6.437 8.985 0.795 -3.5221 -1.6578 1.0859 +38702TIP3 H226170 6.300 9.041 0.763 -1.6888 1.1174 -2.5377 +38703TIP3 OH226171 6.983 3.895 0.645 -0.1341 0.3232 0.4922 +38703TIP3 H126172 6.988 3.933 0.733 -0.3742 2.8194 -0.4828 +38703TIP3 H226173 7.059 3.930 0.599 0.6050 -1.8240 -0.0507 +38704TIP3 OH226174 4.521 7.603 20.911 -0.0366 -0.0054 -0.1147 +38704TIP3 H126175 4.444 7.577 20.860 -0.4749 -1.4641 1.2098 +38704TIP3 H226176 4.531 7.697 20.893 -2.3434 0.3052 -0.0474 +38705TIP3 OH226177 8.205 8.043 21.353 0.1073 -0.0006 -0.3385 +38705TIP3 H126178 8.250 8.051 21.269 -2.4258 4.7704 -1.6160 +38705TIP3 H226179 8.137 7.977 21.338 -0.1528 0.5972 -2.0415 +38706TIP3 OH226180 8.675 0.246 19.843 0.0805 -0.2851 0.0396 +38706TIP3 H126181 8.722 0.176 19.797 -3.8573 -2.8848 -0.5281 +38706TIP3 H226182 8.646 0.305 19.773 0.9625 0.3595 0.2010 +38707TIP3 OH226183 5.867 5.432 21.420 0.4032 0.2512 0.2705 +38707TIP3 H126184 5.952 5.475 21.422 0.1895 0.9105 -1.7873 +38707TIP3 H226185 5.885 5.346 21.383 0.3390 -0.1139 1.0727 +38708TIP3 OH226186 4.465 4.916 3.582 -0.1685 -0.1653 0.0766 +38708TIP3 H126187 4.474 4.950 3.671 -1.1753 -0.3079 0.2398 +38708TIP3 H226188 4.390 4.857 3.586 0.6895 -1.3375 -0.5378 +38709TIP3 OH226189 7.805 10.932 3.545 0.4141 0.6642 0.1340 +38709TIP3 H126190 7.784 10.963 3.457 -0.6102 -2.0181 -0.6631 +38709TIP3 H226191 7.721 10.935 3.592 0.6654 0.7694 0.5831 +38710TIP3 OH226192 10.692 0.957 0.645 0.4749 0.8759 -0.7557 +38710TIP3 H126193 10.685 1.023 0.715 0.4035 1.4738 -1.3144 +38710TIP3 H226194 10.777 0.916 0.660 -0.8039 -1.1700 1.5258 +38711TIP3 OH226195 9.043 10.925 19.657 0.3197 -0.3304 0.5589 +38711TIP3 H126196 9.046 10.908 19.563 2.7492 -0.0433 0.5301 +38711TIP3 H226197 9.068 11.017 19.665 -1.6738 0.1974 1.4282 +38712TIP3 OH226198 5.157 7.670 1.698 -0.5008 0.0831 -0.5278 +38712TIP3 H126199 5.132 7.760 1.719 -1.8271 -0.3689 -0.0913 +38712TIP3 H226200 5.156 7.667 1.603 -0.6580 0.4685 -0.5410 +38713TIP3 OH226201 0.280 9.895 19.468 -0.2276 -0.3510 0.6158 +38713TIP3 H126202 0.193 9.929 19.445 -0.4256 -0.1811 1.5767 +38713TIP3 H226203 0.282 9.808 19.427 -0.2798 0.2118 -0.6189 +38714TIP3 OH226204 10.445 0.923 21.220 -0.2618 -0.1935 -0.1842 +38714TIP3 H126205 10.367 0.901 21.270 1.6972 -1.3120 2.6351 +38714TIP3 H226206 10.442 1.018 21.211 0.2887 0.4369 4.1582 +38715TIP3 OH226207 8.851 7.237 18.490 -0.2917 -0.0523 0.0293 +38715TIP3 H126208 8.813 7.208 18.573 1.7369 0.2889 1.1360 +38715TIP3 H226209 8.877 7.156 18.447 1.1826 -0.1375 1.0248 +38716TIP3 OH226210 6.743 6.680 20.834 -0.7716 -0.0488 0.3668 +38716TIP3 H126211 6.800 6.673 20.911 -0.3008 1.0521 0.1420 +38716TIP3 H226212 6.666 6.727 20.866 -1.9480 -2.2143 0.8603 +38717TIP3 OH226213 9.458 8.507 20.356 -0.1877 0.0839 -0.3105 +38717TIP3 H126214 9.503 8.589 20.373 2.3592 -1.0294 -1.2234 +38717TIP3 H226215 9.482 8.451 20.430 -0.6747 -0.3255 -0.4566 +38718TIP3 OH226216 8.810 5.637 1.780 0.6645 -0.7024 0.5759 +38718TIP3 H126217 8.905 5.642 1.765 0.5064 -0.5875 -0.5182 +38718TIP3 H226218 8.784 5.554 1.741 -0.1433 0.7247 -2.1709 +38719TIP3 OH226219 10.354 9.685 20.423 -0.2551 -0.2259 -0.3179 +38719TIP3 H126220 10.337 9.602 20.469 0.8902 -1.9712 -2.8212 +38719TIP3 H226221 10.285 9.691 20.357 -0.9267 1.4038 0.4816 +38720TIP3 OH226222 8.762 2.421 19.977 0.8185 0.3778 0.2914 +38720TIP3 H126223 8.669 2.408 19.994 0.4069 -2.7167 -3.0803 +38720TIP3 H226224 8.803 2.337 19.998 2.9362 1.6616 1.6955 +38721TIP3 OH226225 9.400 5.319 18.586 -0.2414 0.1078 0.5867 +38721TIP3 H126226 9.448 5.317 18.503 -0.5724 1.2934 0.3473 +38721TIP3 H226227 9.375 5.410 18.596 -2.3114 -0.4366 0.7684 +38722TIP3 OH226228 2.609 8.865 1.663 -0.0809 0.3653 0.0371 +38722TIP3 H126229 2.538 8.917 1.700 -1.6995 -1.5504 -0.2412 +38722TIP3 H226230 2.640 8.812 1.737 0.6046 0.6868 -0.0127 +38723TIP3 OH226231 10.872 7.704 18.457 0.1090 0.1837 0.0037 +38723TIP3 H126232 10.783 7.667 18.454 0.2293 -0.1058 0.0367 +38723TIP3 H226233 10.874 7.765 18.383 -0.7041 1.5113 1.0174 +38724TIP3 OH226234 8.772 8.150 1.149 0.0649 -0.2246 -0.1682 +38724TIP3 H126235 8.793 8.071 1.199 -2.0793 -0.7107 0.0506 +38724TIP3 H226236 8.729 8.117 1.069 -0.7181 0.7031 -0.1442 +38725TIP3 OH226237 10.376 1.250 0.659 -0.2967 -0.1963 -0.0705 +38725TIP3 H126238 10.442 1.315 0.635 1.4250 -2.2516 -1.2575 +38725TIP3 H226239 10.352 1.208 0.576 -1.1394 -1.2481 0.6684 +38726TIP3 OH226240 2.033 10.024 2.051 -0.1717 -0.5259 0.3362 +38726TIP3 H126241 1.961 10.048 2.110 -0.4552 1.4547 -0.7364 +38726TIP3 H226242 2.108 10.073 2.085 0.2028 -1.0906 0.3227 +38727TIP3 OH226243 7.216 8.790 20.946 0.1364 0.0641 0.4565 +38727TIP3 H126244 7.227 8.826 20.857 1.8974 1.6000 1.2321 +38727TIP3 H226245 7.144 8.727 20.937 -0.6491 1.1508 -1.7763 +38728TIP3 OH226246 4.534 10.515 1.995 0.7524 0.1528 -0.5334 +38728TIP3 H126247 4.566 10.516 1.905 1.6181 -0.1103 -0.2395 +38728TIP3 H226248 4.516 10.423 2.013 -0.3287 0.3152 -0.7413 +38729TIP3 OH226249 7.745 11.562 20.804 -0.1285 0.0961 0.2276 +38729TIP3 H126250 7.835 11.537 20.781 -0.7754 -1.2668 -0.9738 +38729TIP3 H226251 7.720 11.625 20.737 -0.3025 -0.0453 0.1601 +38730TIP3 OH226252 9.832 6.746 18.490 -0.1973 0.1418 -0.5808 +38730TIP3 H126253 9.750 6.700 18.470 0.1920 -0.3705 -1.0475 +38730TIP3 H226254 9.898 6.677 18.491 0.3033 0.6128 -0.6824 +38731TIP3 OH226255 10.977 9.117 19.569 -0.2085 0.2011 -0.6729 +38731TIP3 H126256 11.020 9.163 19.641 -1.4388 0.2845 0.0452 +38731TIP3 H226257 10.995 9.024 19.586 -0.6710 0.2041 -0.1172 +38732TIP3 OH226258 3.866 3.379 19.948 0.1338 -0.4156 -1.0032 +38732TIP3 H126259 3.901 3.294 19.921 0.1939 -0.4965 -0.6759 +38732TIP3 H226260 3.872 3.434 19.869 0.0480 -0.7280 -1.2303 +38733TIP3 OH226261 9.721 1.710 20.278 -0.0692 0.0950 -0.2294 +38733TIP3 H126262 9.706 1.662 20.359 0.6289 -0.0725 -0.1939 +38733TIP3 H226263 9.662 1.668 20.215 1.4107 -1.6937 -0.5268 +38734TIP3 OH226264 8.560 6.817 22.493 0.1234 -0.2974 -0.2375 +38734TIP3 H126265 8.480 6.843 22.447 1.9172 2.4852 -2.0972 +38734TIP3 H226266 8.631 6.849 22.438 2.5313 -0.8578 2.3114 +38735TIP3 OH226267 9.546 6.103 18.383 0.2209 0.3576 0.0429 +38735TIP3 H126268 9.532 6.188 18.425 0.1206 0.1508 0.4274 +38735TIP3 H226269 9.563 6.125 18.291 3.3761 1.0428 0.6806 +38736TIP3 OH226270 10.864 8.810 20.972 -0.9252 0.0010 0.1184 +38736TIP3 H126271 10.901 8.861 20.900 0.8327 -0.8508 0.3645 +38736TIP3 H226272 10.785 8.770 20.934 -1.5612 1.7077 -0.4861 +38737TIP3 OH226273 0.586 2.328 19.591 -0.0207 0.0769 -0.1766 +38737TIP3 H126274 0.502 2.289 19.565 -0.3576 0.3699 0.4639 +38737TIP3 H226275 0.569 2.422 19.595 -0.4646 -0.0458 2.7219 +38738TIP3 OH226276 5.967 6.276 18.975 0.1351 0.3385 0.3518 +38738TIP3 H126277 5.926 6.287 19.061 -1.8106 0.8611 -0.5875 +38738TIP3 H226278 5.992 6.364 18.948 -0.2376 0.3136 -0.0791 +38739TIP3 OH226279 0.384 8.696 19.321 -0.3957 0.5718 0.3266 +38739TIP3 H126280 0.361 8.680 19.230 -1.2416 -0.1860 0.6542 +38739TIP3 H226281 0.427 8.781 19.321 -0.1859 0.4784 -0.8030 +38740TIP3 OH226282 11.376 9.313 21.226 -0.6990 -0.3408 0.2915 +38740TIP3 H126283 11.395 9.400 21.193 -0.6675 -0.2237 0.6179 +38740TIP3 H226284 11.336 9.267 21.152 -1.3904 0.1804 0.3265 +38741TIP3 OH226285 7.805 0.971 21.964 0.1497 -0.7425 -0.3977 +38741TIP3 H126286 7.802 0.877 21.982 1.4950 -0.8011 -0.4130 +38741TIP3 H226287 7.878 1.003 22.016 2.2515 -0.3781 -3.3436 +38742TIP3 OH226288 2.842 2.278 18.596 0.1658 0.2952 -0.2649 +38742TIP3 H126289 2.752 2.311 18.599 -0.3148 -0.9517 -0.0553 +38742TIP3 H226290 2.835 2.194 18.550 0.8841 -0.7825 1.4917 +38743TIP3 OH226291 1.387 6.700 20.885 0.5293 -0.2201 -0.2274 +38743TIP3 H126292 1.427 6.677 20.801 -0.0731 -1.3760 -0.2148 +38743TIP3 H226293 1.296 6.672 20.877 0.2896 0.2895 0.5688 +38744TIP3 OH226294 2.487 6.398 0.724 -0.5446 0.7623 -0.0935 +38744TIP3 H126295 2.551 6.375 0.792 4.6264 5.5908 -2.5409 +38744TIP3 H226296 2.494 6.329 0.659 -0.5442 -0.4967 1.1867 +38745TIP3 OH226297 2.489 8.769 21.412 0.5268 0.2011 -0.0078 +38745TIP3 H126298 2.418 8.834 21.409 -0.6008 -1.0239 -2.3763 +38745TIP3 H226299 2.501 8.742 21.321 3.6896 -0.0922 0.3833 +38746TIP3 OH226300 0.171 7.761 19.563 0.1955 0.4695 -0.4181 +38746TIP3 H126301 0.156 7.769 19.657 0.5288 0.7664 -0.3858 +38746TIP3 H226302 0.090 7.792 19.522 -0.4561 -0.9113 -0.2145 +38747TIP3 OH226303 8.016 4.965 21.915 -0.4683 0.2114 -0.2775 +38747TIP3 H126304 8.011 5.038 21.854 0.9825 0.3518 -0.2536 +38747TIP3 H226305 8.095 4.982 21.967 -1.1724 -0.3585 1.0509 +38748TIP3 OH226306 8.502 4.170 20.375 -0.0534 0.4535 -0.3765 +38748TIP3 H126307 8.512 4.093 20.319 -1.5837 -0.2738 0.2973 +38748TIP3 H226308 8.536 4.143 20.460 1.6055 1.3289 -0.7195 +38749TIP3 OH226309 3.231 6.787 20.103 0.2263 -0.1826 -0.1502 +38749TIP3 H126310 3.235 6.692 20.101 -1.4140 -0.2858 -2.1599 +38749TIP3 H226311 3.204 6.812 20.014 -1.1061 2.0538 0.7786 +38750TIP3 OH226312 10.730 11.495 2.406 -0.3606 -0.0384 -0.3219 +38750TIP3 H126313 10.664 11.445 2.454 1.1712 -0.5375 1.3739 +38750TIP3 H226314 10.742 11.575 2.457 1.0120 -0.3849 -0.0794 +38751TIP3 OH226315 3.006 6.429 0.408 0.0204 -0.5283 0.0148 +38751TIP3 H126316 2.935 6.492 0.401 0.8582 0.2967 -1.4404 +38751TIP3 H226317 2.967 6.355 0.456 -1.9252 -0.2562 -1.0275 +38752TIP3 OH226318 9.708 -0.008 2.643 0.2726 0.4070 -0.2494 +38752TIP3 H126319 9.637 0.046 2.607 -0.0148 -0.8943 -1.7268 +38752TIP3 H226320 9.787 0.043 2.629 -0.1134 0.9097 -0.6337 +38753TIP3 OH226321 8.128 8.599 3.568 0.0821 0.0148 0.1436 +38753TIP3 H126322 8.032 8.606 3.567 0.0821 0.7047 1.6545 +38753TIP3 H226323 8.156 8.665 3.632 1.6015 0.0865 -0.5604 +38754TIP3 OH226324 7.401 9.435 1.295 0.1000 0.4524 0.1279 +38754TIP3 H126325 7.342 9.508 1.280 -1.0865 -0.5548 -0.2637 +38754TIP3 H226326 7.486 9.475 1.309 -0.8789 2.0306 1.9426 +38755TIP3 OH226327 7.863 7.719 1.694 -0.7108 -0.1037 0.5808 +38755TIP3 H126328 7.823 7.656 1.634 -0.8387 1.2218 -0.7943 +38755TIP3 H226329 7.812 7.799 1.682 1.2713 1.1419 0.0021 +38756TIP3 OH226330 3.633 8.426 20.181 0.2039 0.2581 -0.3761 +38756TIP3 H126331 3.548 8.440 20.138 -0.1499 -0.7783 -0.0511 +38756TIP3 H226332 3.671 8.513 20.188 -0.7748 0.7223 -0.6621 +38757TIP3 OH226333 7.936 10.854 2.408 -0.1371 0.1695 -0.4869 +38757TIP3 H126334 8.014 10.908 2.420 -0.4181 0.8062 -1.3822 +38757TIP3 H226335 7.889 10.895 2.335 -1.6074 0.1463 0.4062 +38758TIP3 OH226336 3.601 3.591 20.197 0.2004 -0.4050 -0.1238 +38758TIP3 H126337 3.674 3.622 20.142 1.5689 -3.1823 -0.0523 +38758TIP3 H226338 3.643 3.563 20.278 -1.3082 0.1173 0.8592 +38759TIP3 OH226339 10.996 0.973 21.411 0.0997 -0.5053 -0.0385 +38759TIP3 H126340 11.038 1.020 21.338 0.5643 1.1390 1.2196 +38759TIP3 H226341 10.909 1.012 21.417 1.3028 2.2461 2.5968 +38760TIP3 OH226342 6.323 10.128 0.428 0.0503 -0.3899 0.0126 +38760TIP3 H126343 6.364 10.071 0.363 0.2871 0.8018 -0.9251 +38760TIP3 H226344 6.323 10.077 0.509 3.9557 -0.2482 0.2541 +38761TIP3 OH226345 5.282 8.710 21.569 0.2027 0.3548 -0.2155 +38761TIP3 H126346 5.357 8.652 21.579 1.5582 2.2673 1.9335 +38761TIP3 H226347 5.260 8.736 21.659 -2.3278 0.7689 -0.8655 +38762TIP3 OH226348 7.896 3.942 21.988 -0.2320 -0.3285 0.0318 +38762TIP3 H126349 7.806 3.958 21.960 -0.8721 -2.5310 0.6239 +38762TIP3 H226350 7.950 3.980 21.919 -1.6624 -0.8684 -1.4351 +38763TIP3 OH226351 7.682 8.266 0.566 0.0885 -0.4063 0.3436 +38763TIP3 H126352 7.721 8.351 0.585 0.0919 -0.3666 0.1550 +38763TIP3 H226353 7.707 8.211 0.641 -0.5232 -0.0477 0.8275 +38764TIP3 OH226354 9.117 10.508 19.359 0.0964 -0.0023 -0.2782 +38764TIP3 H126355 9.201 10.552 19.349 0.2638 0.4669 2.3455 +38764TIP3 H226356 9.104 10.504 19.454 -3.4673 1.1840 -0.5635 +38765TIP3 OH226357 9.269 8.952 22.410 0.4880 0.3248 0.0060 +38765TIP3 H126358 9.220 8.872 22.397 1.6429 -0.5884 1.0156 +38765TIP3 H226359 9.355 8.923 22.440 1.1316 1.9214 -0.1827 +38766TIP3 OH226360 6.752 2.276 19.534 -0.2146 -0.0697 0.6126 +38766TIP3 H126361 6.740 2.211 19.465 -0.3337 3.7864 -3.4107 +38766TIP3 H226362 6.663 2.304 19.556 -0.0853 1.7003 -0.9456 +38767TIP3 OH226363 1.152 10.757 0.957 -0.3019 0.1151 -0.4491 +38767TIP3 H126364 1.230 10.772 0.904 -0.9282 0.8448 -1.2067 +38767TIP3 H226365 1.182 10.706 1.032 0.9325 0.5603 -0.6250 +38768TIP3 OH226366 7.366 10.095 2.043 -0.1793 0.4352 0.0996 +38768TIP3 H126367 7.306 10.078 2.116 0.6665 -0.9001 0.5208 +38768TIP3 H226368 7.437 10.146 2.082 0.1338 -0.0382 0.1571 +38769TIP3 OH226369 5.245 6.629 20.307 0.9855 0.0938 0.3028 +38769TIP3 H126370 5.253 6.552 20.251 -1.0335 0.2815 -0.3361 +38769TIP3 H226371 5.150 6.643 20.316 1.2494 2.9076 -0.2228 +38770TIP3 OH226372 0.281 6.128 1.943 -0.1922 0.1980 -0.0135 +38770TIP3 H126373 0.338 6.111 1.867 0.1874 1.5577 -0.0581 +38770TIP3 H226374 0.313 6.068 2.010 -0.5349 -1.0287 -0.9257 +38771TIP3 OH226375 10.858 11.101 19.232 0.3842 -0.5397 0.0035 +38771TIP3 H126376 10.870 11.007 19.246 2.0120 -0.5659 -1.3185 +38771TIP3 H226377 10.931 11.126 19.176 -0.7672 1.2713 -0.7501 +38772TIP3 OH226378 1.810 11.088 21.009 -0.1770 -0.5157 -0.3363 +38772TIP3 H126379 1.862 11.163 20.981 -2.5882 0.1552 -3.6027 +38772TIP3 H226380 1.848 11.014 20.961 -1.4330 -0.1982 -1.9271 +38773TIP3 OH226381 10.903 5.587 18.489 -0.7913 0.5050 -0.6425 +38773TIP3 H126382 10.840 5.520 18.513 -1.8994 2.2050 1.6006 +38773TIP3 H226383 10.985 5.559 18.530 -1.4092 0.7920 0.8673 +38774TIP3 OH226384 9.722 8.494 19.783 0.2116 -0.0409 -0.3756 +38774TIP3 H126385 9.641 8.511 19.830 0.0116 -0.9943 -0.3538 +38774TIP3 H226386 9.759 8.416 19.825 2.1754 1.4810 0.9333 +38775TIP3 OH226387 4.695 6.706 19.674 0.3827 -0.1755 0.0947 +38775TIP3 H126388 4.610 6.687 19.635 -0.3289 -0.7516 1.8516 +38775TIP3 H226389 4.735 6.620 19.689 1.9062 0.0898 -1.9079 +38776TIP3 OH226390 0.088 0.108 0.772 0.1806 0.3903 0.0150 +38776TIP3 H126391 0.147 0.072 0.706 0.6150 0.3661 0.4108 +38776TIP3 H226392 0.128 0.192 0.796 -1.0413 1.3726 -1.2156 +38777TIP3 OH226393 2.104 1.265 2.461 -0.3874 0.1514 -0.5367 +38777TIP3 H126394 2.098 1.357 2.487 -1.7919 0.0477 -0.4163 +38777TIP3 H226395 2.105 1.216 2.543 0.4844 0.0641 -0.5986 +38778TIP3 OH226396 10.172 5.367 0.783 0.2946 0.1090 0.3655 +38778TIP3 H126397 10.212 5.314 0.851 2.0326 -0.9210 -1.3723 +38778TIP3 H226398 10.079 5.342 0.784 0.9797 -2.7435 -0.1292 +38779TIP3 OH226399 8.646 10.033 0.763 0.2569 0.0479 0.3093 +38779TIP3 H126400 8.637 10.035 0.859 4.0622 -0.4202 0.8296 +38779TIP3 H226401 8.710 10.101 0.743 1.8931 -1.8738 -1.4854 +38780TIP3 OH226402 6.194 9.079 19.186 0.0759 -0.1398 0.2812 +38780TIP3 H126403 6.255 9.148 19.214 -1.8170 1.8330 -0.1877 +38780TIP3 H226404 6.212 9.068 19.093 1.7001 -1.7788 0.7210 +38781TIP3 OH226405 0.924 6.992 1.730 0.4602 0.5477 -0.3423 +38781TIP3 H126406 0.894 7.063 1.787 2.6144 2.2363 -1.1706 +38781TIP3 H226407 0.891 7.017 1.643 -0.0503 -0.2932 -0.3976 +38782TIP3 OH226408 8.400 6.182 19.632 -0.0174 -0.2999 0.0953 +38782TIP3 H126409 8.462 6.184 19.559 -0.8948 0.8481 -0.6559 +38782TIP3 H226410 8.320 6.222 19.597 -0.8088 -0.6917 1.3777 +38783TIP3 OH226411 10.941 7.723 0.910 0.6756 -0.2767 -0.8844 +38783TIP3 H126412 10.937 7.791 0.843 2.5488 0.0200 -0.7480 +38783TIP3 H226413 11.035 7.708 0.923 0.3321 -3.1491 -1.1750 +38784TIP3 OH226414 9.820 0.224 2.461 -0.5937 0.0646 -0.4804 +38784TIP3 H126415 9.871 0.304 2.476 -2.1649 1.5777 -2.5969 +38784TIP3 H226416 9.769 0.242 2.382 0.1595 -3.6999 -2.0399 +38785TIP3 OH226417 9.503 6.371 20.594 -0.2834 -0.1672 0.4232 +38785TIP3 H126418 9.515 6.463 20.618 -1.2854 -0.4142 2.0280 +38785TIP3 H226419 9.577 6.351 20.537 0.2357 1.4856 0.4772 +38786TIP3 OH226420 9.204 5.585 18.362 0.4131 -0.1786 -0.1830 +38786TIP3 H126421 9.278 5.537 18.399 -0.3228 -0.9687 0.3026 +38786TIP3 H226422 9.177 5.646 18.431 0.4781 -0.0460 -0.2766 +38787TIP3 OH226423 6.478 11.162 20.348 -0.1461 0.2050 0.1136 +38787TIP3 H126424 6.529 11.217 20.288 0.3815 -0.4994 -0.0861 +38787TIP3 H226425 6.432 11.100 20.292 1.2569 -1.2265 0.4673 +38788TIP3 OH226426 7.270 11.192 19.300 -0.0017 -0.7615 0.4592 +38788TIP3 H126427 7.248 11.248 19.375 -0.2523 -0.3866 0.1093 +38788TIP3 H226428 7.227 11.234 19.226 1.0632 -0.5727 -0.0661 +38789TIP3 OH226429 4.135 3.388 19.337 0.5590 -0.1604 -0.2366 +38789TIP3 H126430 4.217 3.349 19.308 0.1737 -1.3484 0.2372 +38789TIP3 H226431 4.067 3.341 19.289 0.0178 -0.9324 1.2298 +38790TIP3 OH226432 1.874 8.877 2.560 0.3150 0.1657 -0.0806 +38790TIP3 H126433 1.967 8.899 2.551 -0.0915 1.0172 -3.6845 +38790TIP3 H226434 1.855 8.822 2.485 -2.0254 -0.4250 0.8556 +38791TIP3 OH226435 3.259 8.279 20.526 0.6482 -0.1303 0.2176 +38791TIP3 H126436 3.306 8.362 20.525 1.8064 -0.7710 -0.5875 +38791TIP3 H226437 3.169 8.302 20.502 1.3949 0.6446 -2.0714 +38792TIP3 OH226438 3.011 5.031 21.779 0.4014 0.6608 0.2691 +38792TIP3 H126439 2.997 5.015 21.873 1.5931 -2.1081 0.0821 +38792TIP3 H226440 2.957 4.964 21.736 0.4042 1.4641 -1.0057 +38793TIP3 OH226441 5.915 9.569 0.892 -0.7046 -0.0571 -0.7124 +38793TIP3 H126442 5.910 9.618 0.974 2.1861 -0.7788 0.0125 +38793TIP3 H226443 5.850 9.500 0.902 -0.2183 -0.3021 1.1308 +38794TIP3 OH226444 10.018 4.352 21.709 -1.1004 0.0435 0.3792 +38794TIP3 H126445 9.954 4.293 21.749 -0.4638 -0.8841 0.0601 +38794TIP3 H226446 10.088 4.295 21.680 -1.0453 0.8209 -1.0831 +38795TIP3 OH226447 3.209 9.514 2.242 0.2392 0.0256 0.0136 +38795TIP3 H126448 3.149 9.495 2.315 2.0293 0.3905 1.6493 +38795TIP3 H226449 3.203 9.609 2.231 -0.7367 -0.1270 -1.0141 +38796TIP3 OH226450 0.260 8.587 21.823 -0.0719 0.7474 0.2329 +38796TIP3 H126451 0.332 8.525 21.840 1.1466 1.4926 -1.8627 +38796TIP3 H226452 0.181 8.534 21.835 0.8073 -0.3412 1.6990 +38797TIP3 OH226453 0.193 7.167 21.444 -0.3503 -0.0315 -0.2184 +38797TIP3 H126454 0.126 7.158 21.511 0.5302 0.3924 0.7363 +38797TIP3 H226455 0.198 7.080 21.403 -1.1012 -0.2057 0.0525 +38798TIP3 OH226456 7.530 10.679 1.357 -0.9230 0.4946 0.4702 +38798TIP3 H126457 7.518 10.597 1.405 0.7812 0.2126 0.4646 +38798TIP3 H226458 7.609 10.717 1.394 0.3676 0.3525 -1.9604 +38799TIP3 OH226459 11.393 10.108 3.252 0.1845 -0.1662 0.2911 +38799TIP3 H126460 11.337 10.186 3.244 1.4334 0.9177 1.6023 +38799TIP3 H226461 11.331 10.036 3.259 -1.0914 0.9687 1.4967 +38800TIP3 OH226462 9.871 10.793 19.741 0.3494 0.4576 -0.2533 +38800TIP3 H126463 9.847 10.823 19.828 -0.6777 0.7964 -0.6433 +38800TIP3 H226464 9.855 10.699 19.743 1.3633 0.2863 0.2493 +38801TIP3 OH226465 6.699 3.046 21.274 -0.3868 0.5902 -0.4191 +38801TIP3 H126466 6.767 3.114 21.280 0.0599 0.0090 2.0976 +38801TIP3 H226467 6.618 3.092 21.294 -0.3222 0.7179 -0.4470 +38802TIP3 OH226468 6.721 4.565 0.136 0.4953 0.4880 0.5574 +38802TIP3 H126469 6.742 4.480 0.177 -1.0925 0.9128 2.4188 +38802TIP3 H226470 6.666 4.543 0.062 1.8964 -0.2042 -0.3218 +38803TIP3 OH226471 9.726 9.158 2.370 -0.1705 0.2622 -0.0405 +38803TIP3 H126472 9.708 9.225 2.435 -0.9606 0.4349 -0.4199 +38803TIP3 H226473 9.639 9.132 2.337 0.0472 -1.5229 0.6675 +38804TIP3 OH226474 10.283 4.864 19.164 0.4166 -0.0137 -0.1506 +38804TIP3 H126475 10.357 4.886 19.220 0.1734 -0.7364 0.4621 +38804TIP3 H226476 10.322 4.817 19.090 0.8482 1.7186 -1.0792 +38805TIP3 OH226477 8.734 0.652 20.012 -0.5695 0.0533 -0.4314 +38805TIP3 H126478 8.818 0.647 19.965 -0.4020 -1.5536 -0.0062 +38805TIP3 H226479 8.708 0.744 20.004 0.2239 0.1658 -2.3215 +38806TIP3 OH226480 5.817 1.199 22.040 -0.0195 0.4902 -0.0988 +38806TIP3 H126481 5.874 1.197 22.117 -0.9152 -0.4296 0.5711 +38806TIP3 H226482 5.737 1.242 22.070 -0.1973 0.5593 -0.6535 +38807TIP3 OH226483 9.098 1.643 20.900 0.1947 0.0177 -0.2118 +38807TIP3 H126484 9.146 1.720 20.929 0.2382 0.8924 -2.3917 +38807TIP3 H226485 9.158 1.600 20.838 0.0105 -1.5771 0.6472 +38808TIP3 OH226486 10.122 7.481 20.723 0.1713 0.3399 0.1125 +38808TIP3 H126487 10.188 7.416 20.698 0.9793 1.4790 -0.8479 +38808TIP3 H226488 10.172 7.559 20.747 -0.7239 2.2803 -3.5624 +38809TIP3 OH226489 0.073 10.488 18.675 -0.5909 0.9057 0.0233 +38809TIP3 H126490 0.033 10.574 18.690 0.7121 1.6323 -0.4378 +38809TIP3 H226491 0.136 10.504 18.604 -1.5734 -0.8276 -1.3187 +38810TIP3 OH226492 1.724 3.315 21.506 -0.2163 0.1176 0.1597 +38810TIP3 H126493 1.776 3.234 21.511 1.7766 1.3343 0.3401 +38810TIP3 H226494 1.741 3.360 21.589 -1.8456 0.4405 0.3459 +38811TIP3 OH226495 1.579 8.253 22.534 -0.1463 0.2740 0.2889 +38811TIP3 H126496 1.674 8.251 22.520 -0.0844 0.1064 0.7000 +38811TIP3 H226497 1.545 8.181 22.481 -0.0078 0.1539 0.3618 +38812TIP3 OH226498 1.694 6.535 2.601 0.4681 -0.1518 -0.4583 +38812TIP3 H126499 1.625 6.469 2.608 -0.5218 0.8887 -0.2709 +38812TIP3 H226500 1.774 6.488 2.624 -0.3715 -1.0229 0.7972 +38813TIP3 OH226501 2.840 2.311 21.094 -0.2433 -0.2585 -0.2548 +38813TIP3 H126502 2.862 2.376 21.027 0.5069 -1.0869 -0.8390 +38813TIP3 H226503 2.750 2.284 21.073 0.3351 -1.2625 -1.5918 +38814TIP3 OH226504 9.409 3.712 0.091 -0.0771 0.5247 0.4132 +38814TIP3 H126505 9.401 3.791 0.039 -1.0815 0.2558 0.1375 +38814TIP3 H226506 9.424 3.743 0.180 2.3287 0.9810 -0.0866 +38815TIP3 OH226507 10.636 3.160 1.885 0.4953 -0.3202 -0.3761 +38815TIP3 H126508 10.696 3.195 1.820 1.9637 -1.8679 0.0738 +38815TIP3 H226509 10.643 3.220 1.960 4.3859 -2.2599 1.1278 +38816TIP3 OH226510 2.789 5.235 21.809 0.1566 -0.3281 0.2176 +38816TIP3 H126511 2.739 5.177 21.865 -0.4692 0.0414 0.0483 +38816TIP3 H226512 2.776 5.322 21.847 -1.4022 0.1426 -1.2483 +38817TIP3 OH226513 6.343 3.380 0.619 0.3483 0.2408 -0.0733 +38817TIP3 H126514 6.340 3.447 0.687 3.1464 0.0073 0.4057 +38817TIP3 H226515 6.343 3.297 0.666 -2.3636 -0.1910 -0.6400 +38818TIP3 OH226516 0.883 4.182 18.806 -0.1490 0.3479 0.2767 +38818TIP3 H126517 0.846 4.263 18.840 0.5727 0.7015 0.2326 +38818TIP3 H226518 0.867 4.118 18.876 -0.6019 0.5514 0.3666 +38819TIP3 OH226519 1.170 1.903 19.773 -0.0904 -0.2102 0.2883 +38819TIP3 H126520 1.149 1.945 19.690 -0.0869 0.9701 0.8694 +38819TIP3 H226521 1.093 1.916 19.827 0.7584 1.0827 1.2438 +38820TIP3 OH226522 7.792 3.274 19.865 0.0012 0.5586 0.2176 +38820TIP3 H126523 7.732 3.343 19.836 -0.7575 -0.3883 -0.5608 +38820TIP3 H226524 7.740 3.194 19.861 0.8996 -0.0849 0.9748 +38821TIP3 OH226525 5.658 1.980 1.510 0.2685 -0.1999 -0.5184 +38821TIP3 H126526 5.583 1.927 1.484 0.4898 -0.4128 -0.7300 +38821TIP3 H226527 5.660 2.052 1.448 -0.1525 0.1728 -0.1082 +38822TIP3 OH226528 0.802 5.504 2.399 0.0689 0.5082 0.1049 +38822TIP3 H126529 0.881 5.553 2.374 0.7987 0.0816 1.4713 +38822TIP3 H226530 0.766 5.553 2.473 1.5151 -1.5864 2.3436 +38823TIP3 OH226531 6.485 7.768 1.952 -0.5264 0.0645 -0.5236 +38823TIP3 H126532 6.495 7.701 1.884 2.2702 -0.0213 -0.1502 +38823TIP3 H226533 6.431 7.836 1.911 0.2923 -0.3991 -2.4976 +38824TIP3 OH226534 0.054 7.125 22.225 -0.2399 -0.4263 -0.1754 +38824TIP3 H126535 0.135 7.077 22.243 -0.8607 -1.3697 0.1716 +38824TIP3 H226536 -0.013 7.079 22.275 -0.7242 1.3404 0.8772 +38825TIP3 OH226537 4.270 0.620 0.669 -0.6756 0.3281 0.0286 +38825TIP3 H126538 4.230 0.678 0.734 -3.1790 1.2926 -2.1776 +38825TIP3 H226539 4.207 0.549 0.658 -0.5602 0.4321 -1.6307 +38826TIP3 OH226540 1.307 10.290 18.988 -0.0387 -0.1138 -0.2702 +38826TIP3 H126541 1.265 10.341 19.057 0.0255 -1.7576 1.0360 +38826TIP3 H226542 1.327 10.206 19.029 -0.9937 -1.5640 -2.5819 +38827TIP3 OH226543 0.787 2.641 21.684 0.4470 -0.2923 -0.3850 +38827TIP3 H126544 0.751 2.641 21.773 0.2778 2.2802 -0.3629 +38827TIP3 H226545 0.710 2.633 21.627 0.4915 -1.2436 -0.3260 +38828TIP3 OH226546 9.753 6.211 20.050 -0.4429 0.5172 -0.0244 +38828TIP3 H126547 9.701 6.143 20.093 -0.0858 0.5711 0.4983 +38828TIP3 H226548 9.742 6.288 20.106 -2.0477 1.3498 -1.3780 +38829TIP3 OH226549 7.947 7.933 3.456 0.7660 -0.2972 -0.1339 +38829TIP3 H126550 7.912 7.844 3.454 -0.4790 0.1060 1.3661 +38829TIP3 H226551 7.930 7.964 3.545 -0.4307 2.0508 -1.0669 +38830TIP3 OH226552 11.369 5.998 22.128 0.0605 -0.7902 -0.0266 +38830TIP3 H126553 11.437 5.965 22.186 1.0367 2.0422 0.6407 +38830TIP3 H226554 11.342 6.081 22.168 -0.6938 0.2799 -2.5257 +38831TIP3 OH226555 9.654 5.714 1.376 0.0953 0.4389 -0.0018 +38831TIP3 H126556 9.732 5.663 1.354 1.0317 1.2134 1.3430 +38831TIP3 H226557 9.597 5.652 1.421 -0.5317 -0.3790 -1.8243 +38832TIP3 OH226558 4.390 7.788 2.315 0.3567 0.1156 0.3660 +38832TIP3 H126559 4.429 7.715 2.267 0.6748 -0.0332 0.8516 +38832TIP3 H226560 4.297 7.765 2.322 0.2755 0.2036 -0.2943 +38833TIP3 OH226561 2.853 2.147 19.087 0.1360 -0.7112 -0.4874 +38833TIP3 H126562 2.917 2.106 19.029 0.4245 -0.6180 -0.2363 +38833TIP3 H226563 2.888 2.133 19.175 0.9437 1.2304 -0.4487 +38834TIP3 OH226564 0.656 0.364 2.879 -0.0442 0.2000 0.2364 +38834TIP3 H126565 0.645 0.359 2.784 0.2753 0.6872 0.1720 +38834TIP3 H226566 0.646 0.457 2.900 -0.1362 0.0939 0.6852 +38835TIP3 OH226567 2.691 3.418 22.413 -0.5181 0.4164 -0.1562 +38835TIP3 H126568 2.641 3.348 22.369 -1.5658 0.0622 1.5241 +38835TIP3 H226569 2.656 3.499 22.376 -0.2789 0.1080 -1.0984 +38836TIP3 OH226570 6.495 4.739 20.294 0.4753 0.5585 0.3762 +38836TIP3 H126571 6.569 4.679 20.300 1.7430 1.9503 -0.5365 +38836TIP3 H226572 6.524 4.808 20.234 -1.1283 1.7718 0.8923 +38837TIP3 OH226573 1.951 8.997 0.689 -0.1956 0.0941 -0.1092 +38837TIP3 H126574 2.043 8.995 0.717 -0.2220 -0.0100 -0.0339 +38837TIP3 H226575 1.932 8.908 0.659 0.1150 0.4199 -1.3580 +38838TIP3 OH226576 3.558 10.484 2.509 -0.1654 0.0429 -0.7472 +38838TIP3 H126577 3.589 10.506 2.597 -1.9940 0.3656 -0.1319 +38838TIP3 H226578 3.632 10.501 2.452 0.5452 1.4881 0.5276 +38839TIP3 OH226579 10.917 7.469 22.059 -0.5939 0.0041 -0.1934 +38839TIP3 H126580 10.855 7.501 22.125 -0.5957 0.4584 -0.4126 +38839TIP3 H226581 10.960 7.548 22.026 -2.5733 0.1052 -2.7566 +38840TIP3 OH226582 3.121 4.592 19.723 -0.3778 -0.5873 0.5886 +38840TIP3 H126583 3.075 4.672 19.696 1.0884 0.4403 0.9552 +38840TIP3 H226584 3.144 4.608 19.814 -1.1750 -2.0081 1.0531 +38841TIP3 OH226585 9.136 8.080 19.531 0.1263 0.1576 -0.1604 +38841TIP3 H126586 9.181 8.002 19.563 -1.6588 -0.7804 0.2025 +38841TIP3 H226587 9.061 8.091 19.590 0.2710 2.1101 -0.2656 +38842TIP3 OH226588 8.547 2.072 22.040 -0.1769 -0.1234 -0.5352 +38842TIP3 H126589 8.577 2.033 21.959 -0.5793 -0.2137 -0.6434 +38842TIP3 H226590 8.623 2.070 22.098 0.1419 0.0513 -0.9488 +38843TIP3 OH226591 7.091 9.344 1.985 0.2253 0.0510 0.1905 +38843TIP3 H126592 7.168 9.301 2.023 -0.1196 -0.7548 -0.0230 +38843TIP3 H226593 7.119 9.435 1.972 1.0550 -0.1720 0.3725 +38844TIP3 OH226594 11.463 4.220 20.184 0.4125 0.2715 -0.8719 +38844TIP3 H126595 11.478 4.133 20.148 0.2602 -0.1699 0.1062 +38844TIP3 H226596 11.439 4.205 20.275 0.1395 1.3244 -0.7531 +38845TIP3 OH226597 5.590 3.738 1.661 0.0971 0.5482 0.4374 +38845TIP3 H126598 5.632 3.752 1.576 -0.9936 -2.1768 -0.6656 +38845TIP3 H226599 5.652 3.684 1.710 -0.3412 -0.0034 0.3905 +38846TIP3 OH226600 8.564 8.545 20.534 0.5890 -0.2835 0.4082 +38846TIP3 H126601 8.655 8.514 20.535 0.8082 0.2108 -1.0398 +38846TIP3 H226602 8.571 8.639 20.552 0.8126 0.5261 -3.0334 +38847TIP3 OH226603 7.989 3.142 0.067 -0.2204 0.3826 -0.0635 +38847TIP3 H126604 8.007 3.192 -0.013 1.6353 -1.5736 -0.9996 +38847TIP3 H226605 8.075 3.119 0.101 -0.9710 -1.0315 1.0284 +38848TIP3 OH226606 6.835 6.164 20.015 0.0593 -0.0675 -0.7038 +38848TIP3 H126607 6.816 6.159 19.922 3.1641 -0.0029 -1.4803 +38848TIP3 H226608 6.834 6.073 20.045 -0.5186 -0.1289 -0.9055 +38849TIP3 OH226609 10.761 8.659 20.654 0.1028 -0.4343 -0.7347 +38849TIP3 H126610 10.835 8.599 20.645 1.4557 1.1752 -0.8069 +38849TIP3 H226611 10.757 8.706 20.570 -1.4201 -0.9103 -0.9719 +38850TIP3 OH226612 3.242 2.945 20.681 0.4329 0.1187 -0.3205 +38850TIP3 H126613 3.279 3.009 20.619 0.5965 0.3905 0.0546 +38850TIP3 H226614 3.157 2.923 20.644 0.4768 0.3738 -0.5805 +38851TIP3 OH226615 0.053 5.619 0.392 0.7454 0.6840 -0.0352 +38851TIP3 H126616 0.004 5.687 0.438 1.2942 1.4625 -0.5948 +38851TIP3 H226617 -0.014 5.556 0.365 0.1808 1.2371 0.0690 +38852TIP3 OH226618 0.482 0.669 0.195 0.1061 -0.1784 0.2775 +38852TIP3 H126619 0.434 0.672 0.113 0.6758 -0.0743 -0.0570 +38852TIP3 H226620 0.455 0.587 0.236 -0.1941 -0.2199 -0.0038 +38853TIP3 OH226621 4.325 0.194 0.521 -0.1112 0.6867 -0.0147 +38853TIP3 H126622 4.264 0.179 0.449 -0.5214 -0.8262 0.6160 +38853TIP3 H226623 4.322 0.289 0.536 -1.8401 0.7205 -0.4041 +38854TIP3 OH226624 2.031 10.938 20.893 0.3407 0.2279 -0.5247 +38854TIP3 H126625 2.088 11.010 20.919 -3.4168 2.8523 1.4257 +38854TIP3 H226626 2.053 10.867 20.953 1.7276 1.0194 -0.0456 +38855TIP3 OH226627 0.454 11.230 21.609 -0.2302 0.2385 -0.1386 +38855TIP3 H126628 0.395 11.210 21.682 -1.1152 2.5390 -0.1682 +38855TIP3 H226629 0.400 11.224 21.531 -0.4223 2.1019 -0.1880 +38856TIP3 OH226630 6.393 5.987 19.951 -0.4653 -0.2291 0.1742 +38856TIP3 H126631 6.427 6.033 19.874 1.5080 1.1488 1.7783 +38856TIP3 H226632 6.322 6.042 19.983 -0.1913 0.0663 0.2766 +38857TIP3 OH226633 10.978 8.324 1.630 0.2426 0.6806 -0.6609 +38857TIP3 H126634 10.932 8.349 1.711 -0.0293 0.3075 -0.6967 +38857TIP3 H226635 11.062 8.370 1.636 0.7237 -0.2819 0.4184 +38858TIP3 OH226636 1.747 10.811 19.753 0.6404 -0.6385 -0.0986 +38858TIP3 H126637 1.817 10.774 19.699 -1.0092 0.5358 -3.3005 +38858TIP3 H226638 1.786 10.886 19.797 2.1498 -1.9043 0.8561 +38859TIP3 OH226639 7.373 0.689 20.810 -1.0783 0.2417 0.0977 +38859TIP3 H126640 7.372 0.601 20.774 0.8179 0.1913 0.0887 +38859TIP3 H226641 7.462 0.701 20.842 -1.3447 2.1103 0.2409 +38860TIP3 OH226642 9.283 9.095 20.216 0.0197 -0.1563 0.2660 +38860TIP3 H126643 9.255 9.151 20.289 -0.2889 -2.1954 1.8010 +38860TIP3 H226644 9.378 9.088 20.227 -0.2115 -1.8434 1.5935 +38861TIP3 OH226645 7.910 6.336 1.230 -0.2595 0.0320 -0.2197 +38861TIP3 H126646 7.856 6.415 1.227 -0.8649 -0.3850 -0.6528 +38861TIP3 H226647 7.857 6.269 1.186 -0.4591 -1.0442 1.5407 +38862TIP3 OH226648 8.283 3.338 0.220 0.5117 0.2775 0.4286 +38862TIP3 H126649 8.355 3.314 0.278 0.2043 0.0348 0.7166 +38862TIP3 H226650 8.283 3.270 0.153 -0.4931 -0.7067 1.3632 +38863TIP3 OH226651 6.113 11.018 20.260 -0.1622 0.3765 0.5139 +38863TIP3 H126652 6.188 11.046 20.208 -0.4797 -0.5166 -0.4416 +38863TIP3 H226653 6.064 11.099 20.277 0.0294 0.7040 -0.4496 +38864TIP3 OH226654 2.691 10.803 19.698 -0.3865 0.4923 0.3502 +38864TIP3 H126655 2.611 10.848 19.671 -0.0955 -0.0998 -1.6804 +38864TIP3 H226656 2.669 10.710 19.694 0.4667 0.3077 -0.5917 +38865TIP3 OH226657 9.076 10.910 19.357 0.4113 -0.4522 0.4099 +38865TIP3 H126658 9.109 10.998 19.375 -1.1357 0.0834 0.7790 +38865TIP3 H226659 9.082 10.901 19.262 -0.5648 0.5484 0.2316 +38866TIP3 OH226660 9.530 5.296 18.834 0.1734 -0.4580 -0.0116 +38866TIP3 H126661 9.494 5.303 18.746 -0.8580 -1.3699 0.3192 +38866TIP3 H226662 9.517 5.383 18.872 1.2939 0.1689 -0.9717 +38867TIP3 OH226663 7.328 5.844 21.388 -0.1066 -0.4366 0.1599 +38867TIP3 H126664 7.360 5.755 21.373 -0.5907 -0.6392 0.3217 +38867TIP3 H226665 7.391 5.900 21.343 0.6497 -0.8165 0.7140 +38868TIP3 OH226666 0.023 7.705 1.305 -0.0337 0.1158 -0.1661 +38868TIP3 H126667 -0.023 7.773 1.257 0.5956 -0.3119 -1.4089 +38868TIP3 H226668 0.032 7.633 1.243 2.4146 0.2376 -0.0480 +38869TIP3 OH226669 1.510 3.356 0.702 0.0224 -0.0233 0.1018 +38869TIP3 H126670 1.465 3.334 0.621 0.2953 -2.3097 0.5060 +38869TIP3 H226671 1.603 3.353 0.680 0.0808 1.5226 0.0242 +38870TIP3 OH226672 8.816 9.548 0.037 0.0682 0.2105 -0.4371 +38870TIP3 H126673 8.756 9.623 0.041 0.0585 0.1644 0.9478 +38870TIP3 H226674 8.900 9.583 0.068 0.6463 0.1474 -1.8532 +38871TIP3 OH226675 5.664 1.858 1.894 -0.3338 0.0042 -0.7184 +38871TIP3 H126676 5.586 1.912 1.879 -1.6701 -1.3027 1.0674 +38871TIP3 H226677 5.736 1.909 1.855 -1.8226 2.0122 -1.0339 +38872TIP3 OH226678 4.616 1.929 22.368 0.3598 -0.3798 -0.3926 +38872TIP3 H126679 4.654 1.847 22.399 -0.5270 -0.6344 0.0535 +38872TIP3 H226680 4.533 1.904 22.328 0.7043 0.1481 -1.4909 +38873TIP3 OH226681 5.087 8.137 0.705 0.2368 -0.1386 0.1960 +38873TIP3 H126682 5.012 8.080 0.690 -0.6631 0.6162 1.6137 +38873TIP3 H226683 5.137 8.094 0.774 0.8716 -0.4086 -0.4241 +38874TIP3 OH226684 5.275 4.103 21.219 0.0805 -0.1952 0.4018 +38874TIP3 H126685 5.289 4.198 21.216 1.6659 -0.4143 0.0666 +38874TIP3 H226686 5.206 4.091 21.285 -0.7094 1.2297 -0.1151 +38875TIP3 OH226687 10.747 7.667 1.488 0.4002 0.9875 -0.1881 +38875TIP3 H126688 10.706 7.586 1.458 0.9146 1.6345 -2.9220 +38875TIP3 H226689 10.837 7.642 1.508 -0.1662 0.3770 1.7833 +38876TIP3 OH226690 0.129 2.004 1.766 0.2188 -0.0425 -0.2831 +38876TIP3 H126691 0.071 2.038 1.834 -0.2413 1.1228 -1.2141 +38876TIP3 H226692 0.070 1.977 1.696 0.7617 0.3404 -0.8958 +38877TIP3 OH226693 3.525 11.447 21.301 -0.0133 0.8386 0.2285 +38877TIP3 H126694 3.610 11.482 21.275 0.6623 -1.4879 -0.9604 +38877TIP3 H226695 3.545 11.367 21.350 -1.4784 -0.1039 -0.6137 +38878TIP3 OH226696 5.473 8.285 20.114 -0.1441 0.1753 -0.6218 +38878TIP3 H126697 5.545 8.330 20.158 -0.8408 1.0407 -0.3369 +38878TIP3 H226698 5.394 8.324 20.151 -0.7615 -0.5105 -1.1866 +38879TIP3 OH226699 10.234 11.152 21.362 -0.0719 -0.2276 -0.7107 +38879TIP3 H126700 10.302 11.148 21.429 -0.0994 -0.5803 -0.7026 +38879TIP3 H226701 10.268 11.098 21.290 -1.4760 -2.6732 0.3362 +38880TIP3 OH226702 0.273 0.051 3.521 -0.4076 0.2394 0.2362 +38880TIP3 H126703 0.219 -0.005 3.577 -1.5581 0.2879 -0.7709 +38880TIP3 H226704 0.217 0.069 3.445 0.7918 0.8691 -0.5244 +38881TIP3 OH226705 10.196 2.587 2.079 -0.4905 -0.2174 0.0854 +38881TIP3 H126706 10.274 2.616 2.032 -1.0385 -1.8298 -1.9743 +38881TIP3 H226707 10.129 2.652 2.057 -0.3854 -0.2180 -0.2338 +38882TIP3 OH226708 10.234 3.005 22.228 -0.5311 -0.0601 -0.5300 +38882TIP3 H126709 10.211 2.914 22.249 1.4604 -0.3594 0.6133 +38882TIP3 H226710 10.323 3.015 22.260 -1.1737 2.7407 0.6471 +38883TIP3 OH226711 9.094 2.665 18.698 0.0312 0.1621 0.0911 +38883TIP3 H126712 9.183 2.687 18.727 0.5887 -0.7629 -0.8368 +38883TIP3 H226713 9.084 2.572 18.719 -0.3037 -0.0137 -0.7713 +38884TIP3 OH226714 5.690 0.640 22.172 -0.0076 0.0933 -0.2620 +38884TIP3 H126715 5.733 0.634 22.257 0.7155 -1.0583 -0.6826 +38884TIP3 H226716 5.666 0.550 22.150 -1.7066 0.5697 -0.5354 +38885TIP3 OH226717 8.398 9.470 21.996 0.6797 0.0676 0.1193 +38885TIP3 H126718 8.305 9.488 22.006 0.5262 -0.3219 -0.5214 +38885TIP3 H226719 8.401 9.393 21.938 1.3874 -0.0900 0.3606 +38886TIP3 OH226720 0.720 5.619 0.553 0.4138 -0.5116 0.6776 +38886TIP3 H126721 0.759 5.646 0.636 1.5033 -2.0046 0.6729 +38886TIP3 H226722 0.785 5.642 0.487 -0.3726 0.5038 0.2365 +38887TIP3 OH226723 3.264 11.021 22.215 0.1081 -0.0399 -0.2742 +38887TIP3 H126724 3.207 11.075 22.270 -0.0681 -1.3330 0.8496 +38887TIP3 H226725 3.353 11.047 22.241 0.0476 -1.5650 1.6393 +38888TIP3 OH226726 9.519 0.368 21.613 0.3429 -0.2817 0.5186 +38888TIP3 H126727 9.491 0.410 21.531 -0.8801 -1.2983 0.3733 +38888TIP3 H226728 9.612 0.350 21.600 0.1618 -0.4711 -0.6759 +38889TIP3 OH226729 2.991 5.609 1.615 0.1196 -0.1422 0.4597 +38889TIP3 H126730 2.907 5.655 1.607 0.7471 1.1890 1.3040 +38889TIP3 H226731 3.057 5.673 1.589 0.8555 -1.5902 -1.5696 +38890TIP3 OH226732 3.038 4.679 0.171 0.2213 -0.3584 0.6409 +38890TIP3 H126733 3.074 4.745 0.230 -0.5254 -1.9561 3.0373 +38890TIP3 H226734 2.957 4.718 0.138 0.0951 0.1723 1.5426 +38891TIP3 OH226735 7.187 6.517 19.946 0.2217 -0.0526 -0.1125 +38891TIP3 H126736 7.186 6.423 19.928 0.4592 -0.1811 0.5055 +38891TIP3 H226737 7.111 6.531 20.003 1.9548 -0.4467 2.4350 +38892TIP3 OH226738 2.599 3.395 21.136 0.0867 -0.1155 -0.1865 +38892TIP3 H126739 2.665 3.463 21.145 -0.7713 0.6141 0.7643 +38892TIP3 H226740 2.589 3.359 21.225 -1.0824 0.0752 -0.2295 +38893TIP3 OH226741 2.157 1.111 19.650 0.1728 0.2156 -0.1717 +38893TIP3 H126742 2.068 1.143 19.665 0.8656 1.7076 0.9993 +38893TIP3 H226743 2.199 1.114 19.736 1.8890 1.2266 -0.9896 +38894TIP3 OH226744 1.519 9.383 21.748 0.2476 0.2264 0.3504 +38894TIP3 H126745 1.609 9.376 21.718 0.5224 1.6278 0.7753 +38894TIP3 H226746 1.466 9.354 21.674 0.9372 2.9688 -1.3430 +38895TIP3 OH226747 3.814 3.330 20.210 -0.2851 -1.1025 -0.7623 +38895TIP3 H126748 3.828 3.385 20.133 -0.0520 -1.2945 -0.8574 +38895TIP3 H226749 3.762 3.256 20.178 1.8237 -2.4286 -1.2635 +38896TIP3 OH226750 6.461 9.352 2.756 0.8161 0.4828 -0.1690 +38896TIP3 H126751 6.470 9.419 2.688 -2.7247 -0.2220 -1.5470 +38896TIP3 H226752 6.457 9.401 2.837 -3.1725 2.3512 -1.2416 +38897TIP3 OH226753 3.488 0.049 19.429 -0.1512 -0.0958 -0.6169 +38897TIP3 H126754 3.393 0.052 19.425 -0.1699 0.0193 -0.1827 +38897TIP3 H226755 3.517 0.075 19.342 -0.5261 -1.2345 -1.1046 +38898TIP3 OH226756 3.783 4.262 19.982 -0.4757 -0.3190 -0.6263 +38898TIP3 H126757 3.777 4.318 19.905 -2.0681 1.9057 0.9715 +38898TIP3 H226758 3.866 4.286 20.023 0.5484 -1.7610 -1.7323 +38899TIP3 OH226759 7.442 0.297 22.135 0.1072 0.5006 -0.2085 +38899TIP3 H126760 7.478 0.267 22.051 -0.0675 -0.3084 0.0027 +38899TIP3 H226761 7.350 0.272 22.132 -0.5502 2.7843 -0.8485 +38900TIP3 OH226762 8.874 2.779 20.084 0.2688 -0.2604 -0.0183 +38900TIP3 H126763 8.946 2.718 20.070 0.9441 0.6092 -0.3689 +38900TIP3 H226764 8.906 2.839 20.152 -0.6549 -0.7097 0.8363 +38901TIP3 OH226765 6.003 10.469 1.366 0.5188 0.2746 -0.1327 +38901TIP3 H126766 6.001 10.421 1.449 -0.2282 -3.1974 -1.9500 +38901TIP3 H226767 5.935 10.536 1.375 -0.3163 -0.7541 1.6678 +38902TIP3 OH226768 6.063 11.075 19.175 0.2017 0.1723 0.0725 +38902TIP3 H126769 6.017 11.101 19.255 0.4314 1.4098 -0.1640 +38902TIP3 H226770 6.154 11.100 19.191 0.0582 1.5223 -0.9780 +38903TIP3 OH226771 7.496 3.456 3.575 0.1974 -0.1046 -0.5091 +38903TIP3 H126772 7.591 3.458 3.564 0.3542 0.5898 0.7670 +38903TIP3 H226773 7.481 3.383 3.635 -0.1398 -0.5803 -1.1616 +38904TIP3 OH226774 10.976 4.642 21.356 -0.9080 0.2000 0.4018 +38904TIP3 H126775 10.924 4.708 21.403 -0.4720 -0.4122 1.8021 +38904TIP3 H226776 11.016 4.690 21.284 1.5590 2.1843 2.8641 +38905TIP3 OH226777 1.016 7.689 22.487 0.1559 -0.2987 -0.1309 +38905TIP3 H126778 0.951 7.751 22.521 -0.1226 -0.7012 0.0740 +38905TIP3 H226779 1.090 7.697 22.547 -0.2362 -0.8225 0.4371 +38906TIP3 OH226780 1.443 10.319 19.453 0.1336 -0.2451 0.3247 +38906TIP3 H126781 1.363 10.266 19.454 -0.1264 0.1339 1.6582 +38906TIP3 H226782 1.485 10.299 19.537 1.3179 -0.2519 -0.2606 +38907TIP3 OH226783 7.335 9.509 22.235 0.1324 0.1375 -0.1301 +38907TIP3 H126784 7.263 9.484 22.177 -0.2156 1.6517 -0.3928 +38907TIP3 H226785 7.292 9.549 22.311 0.5595 -2.1141 1.4139 +38908TIP3 OH226786 3.437 8.249 0.370 0.2133 -1.1205 -0.0506 +38908TIP3 H126787 3.429 8.172 0.314 1.9041 -1.4819 0.1584 +38908TIP3 H226788 3.527 8.248 0.401 -0.1530 0.0978 1.2114 +38909TIP3 OH226789 4.654 0.932 20.901 0.0969 0.1497 -0.0320 +38909TIP3 H126790 4.658 0.898 20.812 -0.8590 -0.7340 0.2474 +38909TIP3 H226791 4.663 0.855 20.957 0.0034 0.6113 0.6320 +38910TIP3 OH226792 0.996 6.131 1.244 -0.1279 0.0008 -0.5670 +38910TIP3 H126793 1.012 6.116 1.151 0.0829 1.5012 -0.8040 +38910TIP3 H226794 1.047 6.064 1.289 1.3863 0.4852 -1.4924 +38911TIP3 OH226795 7.640 2.057 1.266 -0.0083 0.8002 0.5661 +38911TIP3 H126796 7.647 2.116 1.341 -1.2913 0.4555 0.9858 +38911TIP3 H226797 7.649 1.969 1.304 0.3559 0.6626 0.1696 +38912TIP3 OH226798 9.048 10.788 20.311 -0.0012 -0.0843 -0.3978 +38912TIP3 H126799 9.012 10.867 20.351 0.7786 0.8638 -1.4893 +38912TIP3 H226800 8.971 10.737 20.285 -0.5125 0.1209 0.6639 +38913TIP3 OH226801 5.199 10.800 0.110 0.0485 -0.5931 0.2435 +38913TIP3 H126802 5.207 10.789 0.015 -0.0480 2.1162 -0.1440 +38913TIP3 H226803 5.109 10.772 0.129 -0.0225 -0.9054 -0.4844 +38914TIP3 OH226804 11.193 3.088 0.086 0.0123 0.1085 -0.0796 +38914TIP3 H126805 11.287 3.068 0.083 -0.1960 -0.9293 -0.3087 +38914TIP3 H226806 11.158 3.029 0.152 -0.2407 1.6538 1.2130 +38915TIP3 OH226807 7.574 2.327 20.224 0.7596 -0.1660 0.3378 +38915TIP3 H126808 7.498 2.287 20.266 -1.4382 1.4696 -1.8493 +38915TIP3 H226809 7.612 2.383 20.293 -1.2068 0.5080 0.9233 +38916TIP3 OH226810 0.255 3.423 21.593 0.0221 0.1229 -0.2791 +38916TIP3 H126811 0.299 3.399 21.675 1.0825 1.3128 -0.4761 +38916TIP3 H226812 0.246 3.518 21.598 -0.5814 0.1273 -1.2252 +38917TIP3 OH226813 2.569 0.694 3.624 0.3758 -0.2830 -0.1810 +38917TIP3 H126814 2.576 0.734 3.710 -1.0120 -2.1083 0.8402 +38917TIP3 H226815 2.659 0.666 3.603 0.9014 1.0634 0.1893 +38918TIP3 OH226816 2.945 11.523 19.320 0.4753 0.1785 -0.1015 +38918TIP3 H126817 2.872 11.463 19.332 -0.5616 1.7588 2.0362 +38918TIP3 H226818 3.020 11.466 19.303 -1.1571 -1.5022 -2.3436 +38919TIP3 OH226819 2.175 10.197 18.418 0.1320 0.0485 0.0588 +38919TIP3 H126820 2.223 10.158 18.491 -0.5843 0.0857 0.5465 +38919TIP3 H226821 2.114 10.129 18.390 1.9103 -0.8545 -2.0055 +38920TIP3 OH226822 4.568 6.693 3.114 0.0428 -0.3996 -0.1540 +38920TIP3 H126823 4.473 6.682 3.114 -0.2527 1.8228 -0.5208 +38920TIP3 H226824 4.598 6.646 3.036 -0.8087 -0.6288 -0.3484 +38921TIP3 OH226825 7.606 4.353 20.648 0.2713 -0.0807 0.3509 +38921TIP3 H126826 7.638 4.366 20.559 -0.9568 1.3795 0.0717 +38921TIP3 H226827 7.682 4.367 20.703 0.9744 -0.6652 -0.4432 +38922TIP3 OH226828 2.152 11.134 0.451 -0.5177 -0.0077 -0.2274 +38922TIP3 H126829 2.085 11.192 0.487 -0.4618 -0.1497 0.1117 +38922TIP3 H226830 2.223 11.193 0.425 0.0325 -0.0036 1.1984 +38923TIP3 OH226831 10.969 10.858 19.045 -0.2039 0.5699 -0.4224 +38923TIP3 H126832 11.019 10.783 19.011 0.1811 1.5490 -2.1787 +38923TIP3 H226833 10.949 10.909 18.967 0.7359 3.0049 0.8355 +38924TIP3 OH226834 7.558 1.474 0.897 -0.0180 0.9910 0.1295 +38924TIP3 H126835 7.523 1.537 0.960 -2.4347 -0.1215 0.0045 +38924TIP3 H226836 7.534 1.389 0.933 2.2828 0.1246 -0.2243 +38925TIP3 OH226837 2.150 11.527 1.098 0.0727 0.3005 0.1837 +38925TIP3 H126838 2.242 11.500 1.102 0.7778 2.4495 -0.1067 +38925TIP3 H226839 2.146 11.585 1.022 -1.4990 0.3504 0.2794 +38926TIP3 OH226840 5.796 1.004 1.416 -0.1923 -0.0276 -0.4442 +38926TIP3 H126841 5.778 1.088 1.375 0.8865 0.1681 -0.5364 +38926TIP3 H226842 5.716 0.952 1.401 -0.6621 0.7962 -0.8233 +38927TIP3 OH226843 5.990 0.678 2.448 -0.5751 0.6151 -0.3710 +38927TIP3 H126844 5.922 0.666 2.515 -2.1476 0.5246 -1.9265 +38927TIP3 H226845 5.942 0.683 2.366 1.4267 -1.1841 -1.7458 +38928TIP3 OH226846 0.551 10.840 22.007 0.1295 -0.1985 0.0872 +38928TIP3 H126847 0.508 10.881 21.932 1.1632 -0.1766 -0.5153 +38928TIP3 H226848 0.643 10.866 21.999 0.5595 -1.5109 0.4590 +38929TIP3 OH226849 1.329 2.927 0.654 -0.4710 -0.2142 0.8975 +38929TIP3 H126850 1.402 2.866 0.667 0.7185 0.9499 0.0014 +38929TIP3 H226851 1.255 2.872 0.632 0.8367 -1.3242 -1.0355 +38930TIP3 OH226852 10.487 10.073 20.336 -0.2869 -0.5492 0.2823 +38930TIP3 H126853 10.431 10.093 20.411 -0.8483 -0.4484 -0.1582 +38930TIP3 H226854 10.512 10.158 20.302 0.2726 -0.5932 0.5734 +38931TIP3 OH226855 1.677 1.560 18.254 0.6101 0.5855 0.4895 +38931TIP3 H126856 1.636 1.474 18.260 0.0721 0.5917 -1.9502 +38931TIP3 H226857 1.621 1.617 18.306 -0.3201 -0.1279 0.2976 +38932TIP3 OH226858 2.152 9.732 19.583 0.0530 0.5109 0.3208 +38932TIP3 H126859 2.094 9.806 19.563 -1.4450 -0.9946 -1.3917 +38932TIP3 H226860 2.224 9.741 19.520 -0.2505 0.3922 -0.0471 +38933TIP3 OH226861 11.057 5.647 20.903 -0.2688 0.0463 0.8918 +38933TIP3 H126862 11.088 5.616 20.989 -1.5267 -0.8733 1.0391 +38933TIP3 H226863 11.042 5.567 20.853 -1.2568 0.5063 0.4301 +38934TIP3 OH226864 5.058 6.844 21.922 0.0000 -0.6112 -0.6352 +38934TIP3 H126865 5.135 6.885 21.884 1.7788 -3.9886 -1.1136 +38934TIP3 H226866 5.024 6.788 21.852 -1.6470 -0.7718 0.2435 +38935TIP3 OH226867 10.307 7.442 18.774 -0.2082 -0.1009 -0.5485 +38935TIP3 H126868 10.301 7.526 18.727 0.9829 0.7007 0.6568 +38935TIP3 H226869 10.260 7.380 18.718 -0.4147 1.1897 -1.8783 +38936TIP3 OH226870 11.415 9.879 22.174 0.2122 -0.7860 0.1697 +38936TIP3 H126871 11.363 9.799 22.185 0.7144 -1.1190 0.1446 +38936TIP3 H226872 11.362 9.947 22.216 -1.7145 -0.4944 -2.4880 +38937TIP3 OH226873 6.876 0.282 21.144 -0.3102 0.4327 0.3333 +38937TIP3 H126874 6.892 0.188 21.151 0.9798 0.5555 -0.6739 +38937TIP3 H226875 6.827 0.292 21.062 -1.1019 0.5760 0.8159 +38938TIP3 OH226876 3.296 0.800 0.961 0.3009 0.6224 0.2662 +38938TIP3 H126877 3.322 0.842 1.043 -1.4315 1.6409 0.3395 +38938TIP3 H226878 3.276 0.710 0.986 -0.0123 0.8703 0.9148 +38939TIP3 OH226879 0.598 4.316 1.514 0.2577 -0.3297 -0.0320 +38939TIP3 H126880 0.523 4.350 1.561 0.5342 1.2837 -0.6955 +38939TIP3 H226881 0.649 4.269 1.580 -1.2370 -1.3659 0.4493 +38940TIP3 OH226882 9.934 5.395 19.124 0.2472 -0.0070 0.0696 +38940TIP3 H126883 9.913 5.367 19.035 -0.6087 -1.1551 0.6006 +38940TIP3 H226884 9.940 5.490 19.119 -0.9298 0.0286 -0.9939 +38941TIP3 OH226885 1.192 6.180 21.060 -0.0260 0.3200 -0.2616 +38941TIP3 H126886 1.127 6.116 21.089 -0.5489 1.1755 0.4921 +38941TIP3 H226887 1.174 6.191 20.966 0.4919 -1.0925 -0.5619 +38942TIP3 OH226888 9.911 1.587 19.692 -0.2131 -0.1794 -0.0714 +38942TIP3 H126889 9.915 1.622 19.603 3.0517 1.9885 0.7573 +38942TIP3 H226890 9.939 1.496 19.684 1.0334 0.2860 -1.1558 +38943TIP3 OH226891 2.293 4.404 0.793 0.0866 -0.7551 0.3451 +38943TIP3 H126892 2.227 4.365 0.850 -0.4979 -0.7957 -0.3424 +38943TIP3 H226893 2.376 4.376 0.830 -0.2795 -0.7703 1.1798 +38944TIP3 OH226894 8.524 7.653 22.463 0.2432 -0.2290 -0.0261 +38944TIP3 H126895 8.527 7.560 22.438 0.2174 -0.2304 -0.0253 +38944TIP3 H226896 8.568 7.656 22.547 0.3069 -0.2287 -0.0597 +38945TIP3 OH226897 10.871 8.963 19.871 -0.4462 -0.1788 -0.6790 +38945TIP3 H126898 10.805 9.027 19.897 0.0321 0.7101 -1.5772 +38945TIP3 H226899 10.832 8.918 19.797 -0.4409 -0.3397 -0.5829 +38946TIP3 OH226900 10.880 9.051 22.069 -0.0039 -0.0277 0.4661 +38946TIP3 H126901 10.952 9.092 22.118 -0.2828 0.7068 0.2755 +38946TIP3 H226902 10.858 9.116 22.002 0.1014 -0.8461 -0.3748 +38947TIP3 OH226903 1.906 9.325 1.777 -0.7375 -0.2893 -0.3361 +38947TIP3 H126904 1.818 9.321 1.740 -0.6059 1.7256 -1.0155 +38947TIP3 H226905 1.896 9.379 1.855 0.0838 1.1178 -1.1654 +38948TIP3 OH226906 1.275 7.843 19.437 -0.1220 -0.3051 0.6242 +38948TIP3 H126907 1.285 7.754 19.404 0.9952 0.2284 -0.5939 +38948TIP3 H226908 1.347 7.892 19.397 -1.1805 1.3249 0.5869 +38949TIP3 OH226909 4.309 6.406 22.260 0.4426 -0.1547 -0.3106 +38949TIP3 H126910 4.221 6.404 22.224 -0.2060 0.8778 1.1236 +38949TIP3 H226911 4.329 6.315 22.281 -0.4347 -0.3520 -0.3136 +38950TIP3 OH226912 10.688 3.548 20.092 -0.1370 -0.1673 0.1216 +38950TIP3 H126913 10.616 3.548 20.155 -3.0896 -2.2485 -2.9100 +38950TIP3 H226914 10.743 3.474 20.118 0.2752 0.6618 1.7347 +38951TIP3 OH226915 4.981 8.834 19.564 -0.3392 0.0174 -0.2191 +38951TIP3 H126916 4.932 8.877 19.493 -1.5439 -1.9061 -0.6567 +38951TIP3 H226917 5.066 8.813 19.525 0.1224 1.5786 -0.1128 +38952TIP3 OH226918 4.269 8.281 2.360 -0.1778 0.9023 0.8217 +38952TIP3 H126919 4.241 8.234 2.438 0.0009 1.3383 1.1564 +38952TIP3 H226920 4.341 8.228 2.324 -0.9433 0.1577 0.3623 +38953TIP3 OH226921 7.190 1.478 22.244 -0.1433 0.1295 0.3796 +38953TIP3 H126922 7.248 1.461 22.318 0.4538 -0.2266 -0.1612 +38953TIP3 H226923 7.106 1.439 22.270 -0.0856 0.4725 1.0843 +38954TIP3 OH226924 7.501 9.666 20.569 0.1795 0.2534 0.0710 +38954TIP3 H126925 7.466 9.578 20.587 0.0347 0.2674 -0.1394 +38954TIP3 H226926 7.596 9.654 20.570 0.1915 -0.4426 -2.4552 +38955TIP3 OH226927 6.742 10.181 21.086 -0.2333 -0.5380 -0.4134 +38955TIP3 H126928 6.675 10.247 21.101 -0.1520 -0.5194 -0.1196 +38955TIP3 H226929 6.696 10.108 21.046 -0.0071 0.3940 -2.4714 +38956TIP3 OH226930 0.735 9.472 2.754 0.5027 -0.5416 -0.0182 +38956TIP3 H126931 0.777 9.526 2.820 -0.9020 0.0700 0.4090 +38956TIP3 H226932 0.691 9.403 2.803 1.0565 -1.2315 -0.4628 +38957TIP3 OH226933 11.610 6.860 18.851 0.3291 -0.1557 -0.3249 +38957TIP3 H126934 11.549 6.867 18.925 0.0607 0.3260 -0.5852 +38957TIP3 H226935 11.577 6.785 18.800 1.2587 -1.3104 0.7033 +38958TIP3 OH226936 8.395 8.158 20.030 -0.5433 -0.0812 -0.0901 +38958TIP3 H126937 8.312 8.159 20.077 -0.5497 0.8101 -0.0852 +38958TIP3 H226938 8.405 8.248 19.999 0.1397 -0.3210 -0.5892 +38959TIP3 OH226939 1.473 3.878 21.958 0.3589 0.7046 -0.0429 +38959TIP3 H126940 1.462 3.805 22.019 -0.8528 0.2257 -0.7776 +38959TIP3 H226941 1.514 3.947 22.009 0.4211 -0.0769 1.0012 +38960TIP3 OH226942 4.929 4.388 18.974 -0.2441 -0.0670 0.4636 +38960TIP3 H126943 5.006 4.440 18.951 -1.5756 1.2362 -1.3199 +38960TIP3 H226944 4.955 4.297 18.956 0.7577 0.3902 -0.5265 +38961TIP3 OH226945 4.618 10.416 21.273 0.0004 -0.1473 0.2952 +38961TIP3 H126946 4.689 10.356 21.298 2.1789 2.2178 0.1191 +38961TIP3 H226947 4.637 10.497 21.320 0.5966 2.3658 -3.7512 +38962TIP3 OH226948 3.072 6.363 22.273 -0.2167 -0.1462 -0.3144 +38962TIP3 H126949 3.165 6.337 22.278 -0.4276 -0.6695 2.8368 +38962TIP3 H226950 3.061 6.393 22.183 3.0846 0.2135 -0.7411 +38963TIP3 OH226951 0.901 1.332 1.216 0.0878 -0.0441 -0.1602 +38963TIP3 H126952 0.932 1.414 1.255 0.7094 -0.7002 0.7488 +38963TIP3 H226953 0.878 1.277 1.291 -1.1616 -0.4066 -0.7734 +38964TIP3 OH226954 4.312 1.823 22.494 -0.6188 -0.3230 0.4858 +38964TIP3 H126955 4.315 1.730 22.517 0.8086 -0.4513 -0.1400 +38964TIP3 H226956 4.377 1.864 22.551 -0.2262 0.0591 -0.2245 +38965TIP3 OH226957 7.753 8.031 3.251 -0.1809 -0.3486 -0.0488 +38965TIP3 H126958 7.819 8.024 3.320 -0.2177 1.6070 0.2493 +38965TIP3 H226959 7.692 7.960 3.269 -0.4352 0.3427 2.2496 +38966TIP3 OH226960 10.270 6.603 19.033 0.0116 -0.1371 0.2681 +38966TIP3 H126961 10.304 6.515 19.046 2.2692 0.2579 -2.1759 +38966TIP3 H226962 10.345 6.654 19.004 -1.9782 1.6779 -2.1233 +38967TIP3 OH226963 10.131 1.430 19.382 0.2854 0.4774 -0.5640 +38967TIP3 H126964 10.045 1.390 19.373 0.4301 -0.6403 2.1572 +38967TIP3 H226965 10.136 1.493 19.310 -2.6840 0.3989 -0.9389 +38968TIP3 OH226966 3.712 4.257 22.388 0.5954 -0.5687 0.2519 +38968TIP3 H126967 3.623 4.291 22.392 0.2166 -1.6485 2.1639 +38968TIP3 H226968 3.724 4.231 22.297 -0.5907 0.6961 -0.3097 +38969TIP3 OH226969 10.470 7.994 22.157 -0.3497 0.1920 0.0077 +38969TIP3 H126970 10.560 7.962 22.167 -0.6680 -0.7228 0.0218 +38969TIP3 H226971 10.440 8.010 22.247 0.9306 3.8804 -0.0502 +38970TIP3 OH226972 11.446 7.233 3.769 0.8128 -0.1256 0.1235 +38970TIP3 H126973 11.351 7.222 3.763 0.8640 0.2113 -2.2278 +38970TIP3 H226974 11.458 7.325 3.793 0.5170 0.4190 -1.6884 +38971TIP3 OH226975 9.662 8.534 22.084 0.4021 0.5554 -0.4399 +38971TIP3 H126976 9.586 8.586 22.111 -0.1767 -0.3714 -0.2142 +38971TIP3 H226977 9.721 8.597 22.042 -0.6832 1.2167 -1.0222 +38972TIP3 OH226978 5.442 1.104 19.967 -0.0635 -0.0615 0.0613 +38972TIP3 H126979 5.430 1.081 19.874 0.8819 1.3157 -0.4246 +38972TIP3 H226980 5.535 1.091 19.983 -0.0090 0.8213 0.5012 +38973TIP3 OH226981 8.026 8.571 0.002 -0.1614 -0.3126 -0.1912 +38973TIP3 H126982 8.079 8.492 -0.012 -1.7183 -1.6627 1.2394 +38973TIP3 H226983 8.043 8.596 0.093 -1.1446 -0.1433 -0.0438 +38974TIP3 OH226984 5.846 9.488 19.652 0.5378 0.4712 -0.1884 +38974TIP3 H126985 5.835 9.530 19.567 -0.1662 1.2781 0.2860 +38974TIP3 H226986 5.924 9.529 19.689 0.1054 1.0766 0.0848 +38975TIP3 OH226987 4.525 10.285 3.081 -0.2922 -0.0668 -0.2546 +38975TIP3 H126988 4.546 10.204 3.127 -0.1580 -0.1052 -0.3812 +38975TIP3 H226989 4.442 10.314 3.120 -1.0215 -0.9379 -1.0682 +38976TIP3 OH226990 0.251 0.305 22.393 -0.0008 -0.0804 0.4713 +38976TIP3 H126991 0.230 0.310 22.300 -1.9809 -1.1282 0.8226 +38976TIP3 H226992 0.347 0.307 22.396 0.1536 -1.3466 -1.6777 +38977TIP3 OH226993 0.833 8.421 21.978 -0.4206 -0.1686 -0.1121 +38977TIP3 H126994 0.842 8.349 21.915 1.1433 -0.1838 0.0835 +38977TIP3 H226995 0.857 8.382 22.062 -0.8663 0.2703 0.2201 +38978TIP3 OH226996 10.086 4.758 2.476 -0.7943 -0.7546 0.0256 +38978TIP3 H126997 10.156 4.819 2.502 -0.6556 -0.5037 -0.8901 +38978TIP3 H226998 10.005 4.808 2.490 -0.6499 -0.0574 -1.4060 +38979TIP3 OH226999 6.006 7.470 -0.000 -0.2618 0.1376 -0.0381 +38979TIP3 H127000 5.980 7.529 0.070 -0.7901 0.8100 -0.7774 +38979TIP3 H227001 6.099 7.453 0.016 0.1215 1.8173 -0.2348 +38980TIP3 OH227002 1.914 9.756 20.401 -0.1637 -0.4144 0.8566 +38980TIP3 H127003 1.992 9.803 20.373 -0.5909 0.3635 0.9550 +38980TIP3 H227004 1.913 9.766 20.496 -1.2970 1.0521 0.7156 +38981TIP3 OH227005 7.026 0.615 22.408 -0.3642 -0.4841 -0.1722 +38981TIP3 H127006 6.998 0.524 22.409 0.2373 -0.6691 -0.1415 +38981TIP3 H227007 7.121 0.612 22.397 -0.5391 0.1870 -2.1685 +38982TIP3 OH227008 1.463 10.209 18.508 0.3153 -0.3237 -0.3885 +38982TIP3 H127009 1.444 10.125 18.467 4.1100 -1.1974 -0.7693 +38982TIP3 H227010 1.485 10.267 18.435 -0.4878 0.4651 -0.0166 +38983TIP3 OH227011 4.584 7.943 22.365 -0.0572 0.2017 -0.1075 +38983TIP3 H127012 4.647 8.006 22.331 -0.4454 1.9756 2.1760 +38983TIP3 H227013 4.526 7.995 22.421 0.2731 -2.3311 2.8297 +38984TIP3 OH227014 6.977 7.001 2.187 -0.0495 0.4016 0.3237 +38984TIP3 H127015 7.038 7.075 2.185 1.4678 -0.7863 -0.2186 +38984TIP3 H227016 7.016 6.940 2.250 0.3861 -1.1772 -1.3709 +38985TIP3 OH227017 2.461 8.317 2.482 0.0682 0.9277 -0.1693 +38985TIP3 H127018 2.541 8.351 2.442 0.2094 -0.2832 -0.9782 +38985TIP3 H227019 2.426 8.256 2.417 0.9422 -2.0663 1.9552 +38986TIP3 OH227020 8.927 9.399 20.456 -0.2003 0.0880 -0.2362 +38986TIP3 H127021 8.998 9.462 20.457 -0.4881 0.4679 -1.4187 +38986TIP3 H227022 8.961 9.323 20.503 1.3290 -0.0910 -1.5451 +38987TIP3 OH227023 8.721 3.862 0.528 -0.1150 0.3802 0.3854 +38987TIP3 H127024 8.681 3.782 0.561 -0.7093 0.0136 -1.1509 +38987TIP3 H227025 8.654 3.902 0.473 1.4943 -0.1585 -2.1414 +38988TIP3 OH227026 9.222 3.885 19.540 0.3248 0.1727 0.1513 +38988TIP3 H127027 9.308 3.864 19.504 -0.2285 -0.6105 -0.7743 +38988TIP3 H227028 9.183 3.945 19.476 -0.0346 0.0610 0.2622 +38989TIP3 OH227029 4.525 5.908 19.398 -0.2124 0.0718 0.5716 +38989TIP3 H127030 4.509 5.842 19.466 -0.5924 -3.0677 -2.2700 +38989TIP3 H227031 4.620 5.910 19.389 -0.0332 1.8471 2.2839 +38990TIP3 OH227032 10.853 7.527 21.238 -0.2904 0.4461 0.0391 +38990TIP3 H127033 10.884 7.472 21.167 -0.1362 0.2973 0.2211 +38990TIP3 H227034 10.760 7.504 21.248 -0.3373 0.5391 -0.1786 +38991TIP3 OH227035 9.918 2.734 3.188 -0.3489 0.1845 0.2029 +38991TIP3 H127036 9.980 2.778 3.131 -1.0864 0.9337 -0.0477 +38991TIP3 H227037 9.942 2.641 3.184 -0.7746 0.1131 -1.8397 +38992TIP3 OH227038 11.111 10.421 2.916 1.1084 0.2033 0.1544 +38992TIP3 H127039 11.162 10.341 2.913 0.9019 0.0973 -1.6291 +38992TIP3 H227040 11.135 10.468 2.836 -0.8733 0.5767 -0.2837 +38993TIP3 OH227041 10.703 1.311 22.110 0.0715 -0.1478 0.1553 +38993TIP3 H127042 10.756 1.388 22.090 -1.8303 0.9345 -0.9571 +38993TIP3 H227043 10.666 1.328 22.196 1.7101 -1.0655 1.0957 +38994TIP3 OH227044 7.634 8.307 22.061 -0.1656 0.0933 0.1524 +38994TIP3 H127045 7.636 8.272 22.150 -0.0966 1.1871 0.6035 +38994TIP3 H227046 7.552 8.356 22.056 0.5014 1.2540 0.1244 +38995TIP3 OH227047 10.623 2.942 20.272 0.0636 0.7298 -0.6913 +38995TIP3 H127048 10.710 2.932 20.311 -0.5877 -1.1450 0.3860 +38995TIP3 H227049 10.625 2.889 20.193 -0.7191 -1.1118 0.4683 +38996TIP3 OH227050 0.527 10.523 21.005 -0.7397 0.2747 -0.3629 +38996TIP3 H127051 0.563 10.435 21.010 0.3168 0.7704 2.1543 +38996TIP3 H227052 0.558 10.557 20.921 2.9483 -0.1180 0.6600 +38997TIP3 OH227053 1.567 7.039 19.507 0.0837 0.7536 0.6688 +38997TIP3 H127054 1.623 7.109 19.540 0.6275 1.3375 -1.3681 +38997TIP3 H227055 1.613 6.959 19.531 1.5170 1.2081 -0.4132 +38998TIP3 OH227056 0.138 7.222 18.866 -0.0628 -0.0132 0.0516 +38998TIP3 H127057 0.072 7.285 18.893 1.5806 1.5326 0.6768 +38998TIP3 H227058 0.160 7.246 18.776 0.5205 0.2853 0.2672 +38999TIP3 OH227059 1.865 4.974 2.861 -0.1387 -0.1234 0.2587 +38999TIP3 H127060 1.908 5.004 2.781 -1.0470 -1.6484 -0.8613 +38999TIP3 H227061 1.793 5.035 2.874 0.7641 0.8898 0.6696 +39000TIP3 OH227062 2.052 11.482 21.663 -0.3942 0.2480 0.4354 +39000TIP3 H127063 2.105 11.429 21.723 -1.1421 0.4324 1.2923 +39000TIP3 H227064 2.038 11.565 21.710 -2.1980 -0.1387 0.6700 +39001TIP3 OH227065 10.843 10.295 2.765 0.0660 0.0701 0.1310 +39001TIP3 H127066 10.864 10.386 2.747 1.7646 -0.6455 -1.8474 +39001TIP3 H227067 10.831 10.291 2.860 2.6596 1.8447 0.6174 +39002TIP3 OH227068 4.098 6.786 19.691 0.2781 -0.3884 -0.9517 +39002TIP3 H127069 4.186 6.814 19.712 0.5320 -1.1694 -0.9397 +39002TIP3 H227070 4.087 6.807 19.598 1.2557 -2.1917 -1.5221 +39003TIP3 OH227071 10.613 4.522 19.967 -0.1161 0.2893 -0.3178 +39003TIP3 H127072 10.596 4.606 20.011 -0.6611 0.5048 -0.9091 +39003TIP3 H227073 10.699 4.496 19.997 -0.6444 0.2112 1.2172 +39004TIP3 OH227074 7.550 8.917 2.305 -0.0388 0.4545 -0.3207 +39004TIP3 H127075 7.510 8.832 2.285 1.5081 -0.0367 -1.5853 +39004TIP3 H227076 7.639 8.909 2.272 0.8539 1.8077 1.5591 +39005TIP3 OH227077 7.796 6.062 19.612 -0.2344 0.0475 0.3679 +39005TIP3 H127078 7.706 6.079 19.585 -1.0598 -1.8890 1.7385 +39005TIP3 H227079 7.799 5.969 19.632 2.5443 -0.3572 -1.2646 +39006TIP3 OH227080 7.868 6.998 21.155 0.2386 -0.3550 -0.0878 +39006TIP3 H127081 7.874 6.997 21.060 2.5089 2.1922 -0.0671 +39006TIP3 H227082 7.958 6.985 21.186 -0.4940 -1.5681 1.7814 +39007TIP3 OH227083 4.631 6.260 20.203 -0.1952 -0.0018 0.8022 +39007TIP3 H127084 4.654 6.349 20.228 -2.1622 1.0829 -0.9656 +39007TIP3 H227085 4.685 6.242 20.126 0.0004 -0.2496 0.9952 +39008TIP3 OH227086 0.327 5.992 19.912 0.3320 -0.2071 0.3201 +39008TIP3 H127087 0.404 5.980 19.968 -0.3071 -2.2367 0.8160 +39008TIP3 H227088 0.286 5.906 19.908 -2.6904 1.0639 1.1421 +39009TIP3 OH227089 6.750 8.473 0.062 -0.2769 -0.4169 -0.2195 +39009TIP3 H127090 6.728 8.408 -0.004 -0.3798 -1.1256 0.5042 +39009TIP3 H227091 6.811 8.533 0.018 0.9478 -1.8058 -0.4823 +39010TIP3 OH227092 6.636 10.634 0.147 -0.1897 0.0478 -0.0158 +39010TIP3 H127093 6.549 10.613 0.114 0.8580 -1.1293 -2.2670 +39010TIP3 H227094 6.659 10.717 0.104 0.1598 -0.1388 -0.1973 +39011TIP3 OH227095 6.250 10.068 21.387 0.0541 0.0880 0.0397 +39011TIP3 H127096 6.237 9.984 21.431 0.6224 0.8180 1.6687 +39011TIP3 H227097 6.169 10.081 21.336 -0.5371 -0.8839 0.6982 +39012TIP3 OH227098 4.861 0.014 2.323 0.3704 -0.1372 -0.2707 +39012TIP3 H127099 4.769 0.039 2.338 0.4184 -0.4216 0.5080 +39012TIP3 H227100 4.903 0.023 2.408 0.9410 -0.5764 -0.5006 +39013TIP3 OH227101 3.081 7.199 0.419 -0.6084 0.2359 -0.5573 +39013TIP3 H127102 3.099 7.129 0.357 1.3860 -0.3756 0.6241 +39013TIP3 H227103 3.070 7.277 0.364 -0.0020 -0.4803 -1.7343 +39014TIP3 OH227104 0.004 8.294 1.368 0.3107 0.4430 0.2152 +39014TIP3 H127105 0.084 8.263 1.325 0.4171 1.3780 -0.2877 +39014TIP3 H227106 -0.027 8.365 1.311 -0.0834 1.0538 1.1755 +39015TIP3 OH227107 11.368 6.118 21.870 -0.1229 -0.4866 -0.5462 +39015TIP3 H127108 11.450 6.166 21.857 -0.3995 0.0012 -0.5307 +39015TIP3 H227109 11.389 6.052 21.936 -0.0848 0.5498 0.5253 +39016TIP3 OH227110 10.979 0.630 0.228 0.2283 0.6418 0.5327 +39016TIP3 H127111 10.951 0.541 0.209 -0.2226 0.4201 2.0802 +39016TIP3 H227112 11.028 0.623 0.310 0.7514 1.7240 0.3349 +39017TIP3 OH227113 5.106 11.283 1.436 0.0302 0.7921 0.1243 +39017TIP3 H127114 5.013 11.304 1.441 -0.0504 0.2566 1.0355 +39017TIP3 H227115 5.150 11.368 1.435 -0.3858 1.0492 1.7110 +39018TIP3 OH227116 6.575 1.118 19.695 -0.3301 -0.6101 -0.3354 +39018TIP3 H127117 6.581 1.041 19.751 -0.9134 0.0423 0.6627 +39018TIP3 H227118 6.666 1.146 19.682 -0.0415 -1.9313 -1.4247 +39019TIP3 OH227119 3.516 5.715 1.183 -0.4202 0.9541 -0.6769 +39019TIP3 H127120 3.470 5.675 1.109 -1.0053 1.9399 -0.8582 +39019TIP3 H227121 3.608 5.717 1.157 -0.1778 -1.2779 -0.2092 +39020TIP3 OH227122 1.328 3.623 20.085 0.3178 0.2370 -0.5707 +39020TIP3 H127123 1.282 3.706 20.101 0.7681 0.5536 -0.8879 +39020TIP3 H227124 1.320 3.575 20.167 -0.6105 0.2710 -0.6305 +39021TIP3 OH227125 5.729 3.222 0.590 0.4303 0.2407 0.1131 +39021TIP3 H127126 5.776 3.238 0.509 1.5237 0.5471 0.7869 +39021TIP3 H227127 5.784 3.262 0.658 0.5195 -1.6622 1.2311 +39022TIP3 OH227128 10.338 2.950 18.910 -0.4672 -0.1912 -0.0659 +39022TIP3 H127129 10.400 2.877 18.923 -0.0752 0.0105 -0.7587 +39022TIP3 H227130 10.394 3.027 18.900 -0.7107 -0.2628 -2.5289 +39023TIP3 OH227131 3.165 8.018 20.720 0.0211 -0.1572 -0.2608 +39023TIP3 H127132 3.096 8.025 20.654 -0.4274 0.5023 0.2624 +39023TIP3 H227133 3.161 8.102 20.767 1.8769 0.3465 -0.9025 +39024TIP3 OH227134 5.749 7.149 2.277 0.3378 0.3399 0.1685 +39024TIP3 H127135 5.780 7.060 2.260 0.7473 -0.0241 2.5589 +39024TIP3 H227136 5.753 7.192 2.192 0.2833 -1.8614 -1.0196 +39025TIP3 OH227137 0.855 9.164 20.830 -0.3318 -0.5887 -0.2684 +39025TIP3 H127138 0.801 9.220 20.774 1.7842 1.7920 -0.0821 +39025TIP3 H227139 0.807 9.081 20.834 -3.7141 1.1888 -0.4561 +39026TIP3 OH227140 10.098 7.378 21.018 0.1001 -0.2957 0.1979 +39026TIP3 H127141 10.129 7.410 20.933 -2.7902 2.0842 -0.1056 +39026TIP3 H227142 10.033 7.312 20.997 -0.6550 0.3295 0.5379 +39027TIP3 OH227143 4.341 5.409 0.245 0.0625 -0.3837 -0.3094 +39027TIP3 H127144 4.320 5.423 0.152 0.8281 -1.4811 -0.6723 +39027TIP3 H227145 4.432 5.438 0.253 0.6209 -1.9787 -0.3625 +39028TIP3 OH227146 0.495 0.890 0.598 0.3164 0.3755 -0.4850 +39028TIP3 H127147 0.477 0.981 0.575 -0.5690 0.3273 0.0085 +39028TIP3 H227148 0.409 0.850 0.609 0.6887 -0.0025 1.3627 +39029TIP3 OH227149 10.952 2.043 20.246 0.7015 -0.5515 -0.8556 +39029TIP3 H127150 10.927 1.997 20.165 1.1261 0.0125 -1.3089 +39029TIP3 H227151 11.043 2.017 20.260 0.1580 -1.9608 0.3583 +39030TIP3 OH227152 10.264 10.776 20.289 -0.0453 -0.8798 -0.1040 +39030TIP3 H127153 10.233 10.762 20.378 0.1026 -2.2186 -0.2445 +39030TIP3 H227154 10.249 10.869 20.273 0.3786 -0.4963 1.4908 +39031TIP3 OH227155 3.620 7.703 1.224 -0.2204 0.3617 0.8383 +39031TIP3 H127156 3.552 7.768 1.206 1.3638 1.3252 -2.6903 +39031TIP3 H227157 3.594 7.627 1.172 1.4868 0.9145 -0.9559 +39032TIP3 OH227158 1.392 7.559 22.010 0.2041 -0.2837 0.0047 +39032TIP3 H127159 1.399 7.628 21.944 0.7615 0.1891 0.5481 +39032TIP3 H227160 1.481 7.523 22.017 -0.1920 -1.4777 -0.6949 +39033TIP3 OH227161 11.585 7.494 1.163 -0.4209 0.0881 -0.2935 +39033TIP3 H127162 11.598 7.399 1.171 0.3105 0.1828 -0.3383 +39033TIP3 H227163 11.526 7.503 1.087 -1.3991 -0.3813 0.3835 +39034TIP3 OH227164 8.982 0.334 1.846 -0.3412 0.2453 -0.2376 +39034TIP3 H127165 9.061 0.379 1.817 1.3932 -1.1257 1.9860 +39034TIP3 H227166 8.940 0.395 1.908 -0.1962 0.3855 -0.2797 +39035TIP3 OH227167 8.166 10.915 0.779 -0.4613 0.1272 -0.9646 +39035TIP3 H127168 8.188 10.878 0.693 -0.4540 -0.4900 -0.6994 +39035TIP3 H227169 8.155 10.839 0.836 1.9311 0.5475 0.1817 +39036TIP3 OH227170 8.982 0.751 1.725 -0.2283 -0.0406 -0.1628 +39036TIP3 H127171 9.054 0.766 1.664 -0.3482 -1.5006 -0.6992 +39036TIP3 H227172 8.905 0.738 1.670 -0.8257 1.0139 0.3903 +39037TIP3 OH227173 3.170 2.594 2.241 0.4598 0.7271 -0.8051 +39037TIP3 H127174 3.128 2.677 2.217 -1.1091 -0.0051 -0.7532 +39037TIP3 H227175 3.240 2.583 2.178 -0.8090 0.9703 -2.3056 +39038TIP3 OH227176 8.070 3.412 2.363 0.5602 -0.1595 -0.2829 +39038TIP3 H127177 8.045 3.462 2.440 -0.0350 -0.5723 -0.1970 +39038TIP3 H227178 7.999 3.428 2.301 0.4113 -0.8236 -0.2858 +39039TIP3 OH227179 6.591 1.652 19.796 0.1843 0.0479 0.4670 +39039TIP3 H127180 6.675 1.608 19.811 1.1528 1.4388 -0.6608 +39039TIP3 H227181 6.590 1.725 19.858 0.8494 1.3473 -0.9754 +39040TIP3 OH227182 7.446 11.231 3.035 -0.3595 0.5866 0.0583 +39040TIP3 H127183 7.468 11.283 2.958 -2.3269 -0.1309 -1.0715 +39040TIP3 H227184 7.452 11.292 3.108 -1.3966 2.1012 -1.0669 +39041TIP3 OH227185 1.221 3.929 0.447 0.2256 -0.5148 0.0004 +39041TIP3 H127186 1.246 3.839 0.469 -0.3566 -1.1143 -1.6281 +39041TIP3 H227187 1.156 3.953 0.513 1.8703 -0.4960 1.7038 +39042TIP3 OH227188 2.356 9.875 2.272 0.3230 -0.0985 0.4032 +39042TIP3 H127189 2.405 9.810 2.222 0.3137 -0.1760 0.4940 +39042TIP3 H227190 2.390 9.959 2.243 -2.0006 0.0819 -2.3120 +39043TIP3 OH227191 -0.016 4.490 1.181 0.4063 0.0198 0.2949 +39043TIP3 H127192 0.043 4.443 1.122 0.8232 1.6989 -0.6925 +39043TIP3 H227193 0.039 4.557 1.222 0.5571 -2.0863 3.9439 +39044TIP3 OH227194 9.471 5.992 3.331 0.2329 -0.2885 0.2761 +39044TIP3 H127195 9.548 6.021 3.380 0.1251 -1.1038 0.9427 +39044TIP3 H227196 9.414 5.952 3.397 -0.5532 -0.1126 -0.2877 +39045TIP3 OH227197 8.554 2.886 2.632 -0.2190 0.1308 -0.1592 +39045TIP3 H127198 8.508 2.943 2.694 -0.7843 -0.7339 0.2222 +39045TIP3 H227199 8.571 2.943 2.557 1.7448 1.6245 1.2927 +39046TIP3 OH227200 10.911 3.854 21.907 -0.0667 0.5045 -0.2788 +39046TIP3 H127201 10.822 3.875 21.934 -0.2370 2.0881 -1.9088 +39046TIP3 H227202 10.955 3.939 21.898 0.0448 0.2310 -4.4702 +39047TIP3 OH227203 9.420 8.023 20.881 -0.0190 -0.3333 -0.2745 +39047TIP3 H127204 9.378 7.950 20.927 -0.7701 1.2106 1.6704 +39047TIP3 H227205 9.507 8.029 20.921 -1.0406 1.6806 1.9631 +39048TIP3 OH227206 2.801 2.930 2.138 -0.3242 -0.2741 0.1963 +39048TIP3 H127207 2.826 2.941 2.046 -2.3182 1.3110 -0.2284 +39048TIP3 H227208 2.772 3.017 2.166 -1.8271 -1.1780 1.6680 +39049TIP3 OH227209 8.645 3.804 20.733 -0.0444 -0.1654 0.0396 +39049TIP3 H127210 8.652 3.776 20.641 -0.8597 -0.9048 0.1837 +39049TIP3 H227211 8.726 3.851 20.750 0.0884 0.0537 -1.0881 +39050TIP3 OH227212 1.776 3.126 21.908 -0.2521 0.0206 0.2525 +39050TIP3 H127213 1.736 3.064 21.970 0.1795 0.4913 1.0180 +39050TIP3 H227214 1.839 3.074 21.859 -2.2228 -0.9046 -1.4571 +39051TIP3 OH227215 6.004 2.810 19.761 0.9725 -0.7612 0.4945 +39051TIP3 H127216 6.029 2.840 19.673 -0.4702 0.7783 0.5622 +39051TIP3 H227217 6.078 2.834 19.816 1.1036 -0.0016 0.0101 +39052TIP3 OH227218 1.349 0.106 21.550 0.2347 -0.2590 -0.1645 +39052TIP3 H127219 1.440 0.078 21.543 -0.1345 -1.9716 1.2302 +39052TIP3 H227220 1.342 0.149 21.635 -0.0264 0.9275 -0.7621 +39053TIP3 OH227221 4.697 9.664 18.422 -0.5530 -0.6950 0.0281 +39053TIP3 H127222 4.780 9.668 18.470 -0.9493 -4.1658 1.2701 +39053TIP3 H227223 4.694 9.575 18.387 -3.3536 -0.3781 -0.7788 +39054TIP3 OH227224 1.109 0.749 22.044 0.0245 -0.2656 0.1379 +39054TIP3 H127225 1.042 0.720 21.983 1.0992 -0.4170 -0.9943 +39054TIP3 H227226 1.062 0.762 22.127 -1.1085 -1.8937 -0.2108 +39055TIP3 OH227227 5.594 1.623 2.366 -0.3766 0.6721 0.1652 +39055TIP3 H127228 5.659 1.601 2.299 -1.1715 0.6411 -0.6153 +39055TIP3 H227229 5.534 1.683 2.322 -0.7053 0.9386 0.9697 +39056TIP3 OH227230 4.263 4.638 2.376 -0.1868 0.1076 0.2619 +39056TIP3 H127231 4.210 4.717 2.387 0.0475 0.4399 -0.8923 +39056TIP3 H227232 4.200 4.570 2.349 -0.1860 0.2578 -0.1308 +39057TIP3 OH227233 10.733 10.554 20.491 0.0918 0.4966 -1.0541 +39057TIP3 H127234 10.736 10.592 20.579 2.5233 1.5485 -1.5029 +39057TIP3 H227235 10.760 10.463 20.503 0.2650 0.5935 -0.6751 +39058TIP3 OH227236 11.547 4.730 0.453 0.1880 0.0475 -0.3133 +39058TIP3 H127237 11.508 4.676 0.384 -1.4441 -0.4063 0.9091 +39058TIP3 H227238 11.474 4.755 0.508 1.2546 1.6214 0.4553 +39059TIP3 OH227239 8.483 11.144 21.269 -0.5176 0.3964 0.7596 +39059TIP3 H127240 8.552 11.087 21.304 0.8004 -0.1555 -2.3738 +39059TIP3 H227241 8.502 11.149 21.176 -4.8416 0.1207 -0.3439 +39060TIP3 OH227242 1.629 10.343 0.428 0.5702 0.3574 -0.0087 +39060TIP3 H127243 1.700 10.279 0.440 0.3509 -0.0467 -0.8009 +39060TIP3 H227244 1.632 10.397 0.507 0.4106 -0.9675 0.9394 +39061TIP3 OH227245 0.948 9.469 19.662 0.7932 -0.0473 -0.3068 +39061TIP3 H127246 0.980 9.421 19.738 2.0489 -1.3782 -1.6137 +39061TIP3 H227247 1.022 9.523 19.634 0.5190 0.0458 -0.8746 +39062TIP3 OH227248 11.049 0.485 0.987 -0.4325 -0.1412 0.3837 +39062TIP3 H127249 11.134 0.504 1.026 -0.5115 1.9993 -0.3292 +39062TIP3 H227250 11.061 0.502 0.893 -1.9882 1.8913 0.4680 +39063TIP3 OH227251 4.802 0.830 3.765 0.1832 0.3027 0.3072 +39063TIP3 H127252 4.838 0.769 3.829 0.9096 0.0281 -0.3488 +39063TIP3 H227253 4.873 0.893 3.750 0.0557 0.3067 -0.2992 +39064TIP3 OH227254 6.617 3.997 0.368 -0.0263 0.1243 -0.5789 +39064TIP3 H127255 6.637 4.024 0.458 -1.5097 -1.3128 0.2355 +39064TIP3 H227256 6.699 3.960 0.335 0.9354 1.9813 -0.3630 +39065TIP3 OH227257 2.347 4.382 19.843 -0.0030 0.3446 0.1958 +39065TIP3 H127258 2.274 4.386 19.782 -0.7628 -0.2588 1.0489 +39065TIP3 H227259 2.322 4.440 19.915 0.5723 0.5041 0.2762 +39066TIP3 OH227260 3.823 11.313 22.015 -0.8395 0.2459 -0.0019 +39066TIP3 H127261 3.894 11.260 22.053 0.1886 0.7454 -1.1608 +39066TIP3 H227262 3.744 11.260 22.029 0.0368 -1.2478 -0.3842 +39067TIP3 OH227263 5.881 8.128 0.728 -0.0608 -0.2053 -0.2257 +39067TIP3 H127264 5.938 8.101 0.800 -0.3869 -2.2467 -0.6641 +39067TIP3 H227265 5.796 8.145 0.768 -0.1968 -1.1669 -0.0976 +39068TIP3 OH227266 4.356 5.854 1.375 -0.0776 0.6100 -0.8185 +39068TIP3 H127267 4.290 5.785 1.365 1.4175 -1.3464 1.4970 +39068TIP3 H227268 4.389 5.869 1.287 -0.5575 -1.5926 -1.4359 +39069TIP3 OH227269 10.524 8.216 18.537 0.1058 0.2608 -0.4457 +39069TIP3 H127270 10.612 8.193 18.510 1.0777 2.5818 0.4648 +39069TIP3 H227271 10.531 8.306 18.569 -2.3719 0.1419 0.7157 +39070TIP3 OH227272 4.050 4.640 1.679 -0.7241 -0.1101 -0.3442 +39070TIP3 H127273 4.054 4.649 1.774 -0.4097 0.2080 -0.3845 +39070TIP3 H227274 4.033 4.547 1.665 -1.2813 -0.0685 0.0287 +39071TIP3 OH227275 7.724 8.260 1.076 0.7722 -0.1103 -0.6217 +39071TIP3 H127276 7.773 8.178 1.067 0.0374 -0.5081 -1.1082 +39071TIP3 H227277 7.731 8.281 1.169 -1.4630 -2.3117 0.1666 +39072TIP3 OH227278 9.013 10.168 20.727 0.2180 0.3215 0.0783 +39072TIP3 H127279 8.974 10.238 20.780 -0.3908 -1.3393 1.9448 +39072TIP3 H227280 8.937 10.119 20.694 0.6494 0.1408 -0.6633 +39073TIP3 OH227281 9.065 1.155 2.745 0.0555 0.0749 -0.5609 +39073TIP3 H127282 9.015 1.131 2.823 -1.6738 1.1140 -1.2958 +39073TIP3 H227283 9.156 1.147 2.772 -0.4918 0.1173 1.4720 +39074TIP3 OH227284 4.969 0.627 20.756 0.0739 -0.5140 0.1962 +39074TIP3 H127285 5.004 0.668 20.676 -0.2489 1.0035 0.8077 +39074TIP3 H227286 5.045 0.619 20.814 0.2444 -1.3191 -0.1214 +39075TIP3 OH227287 9.575 6.095 20.237 -0.2145 -0.4337 0.3181 +39075TIP3 H127288 9.493 6.113 20.284 -0.3800 -0.8018 0.1669 +39075TIP3 H227289 9.604 6.010 20.270 -0.9931 -1.3146 -1.1621 +39076TIP3 OH227290 8.125 8.843 18.744 0.0026 0.4469 -0.8270 +39076TIP3 H127291 8.173 8.760 18.746 -3.1436 -1.5387 0.0583 +39076TIP3 H227292 8.118 8.865 18.651 -0.0888 -0.9660 -1.1771 +39077TIP3 OH227293 0.545 0.244 20.209 -0.3176 -0.6993 0.5211 +39077TIP3 H127294 0.460 0.267 20.246 0.2058 -0.6756 1.7722 +39077TIP3 H227295 0.607 0.259 20.281 0.8984 0.4088 -0.7049 +39078TIP3 OH227296 5.299 1.387 21.848 0.0768 -0.3122 -0.4684 +39078TIP3 H127297 5.374 1.445 21.860 -0.5937 0.3895 0.5252 +39078TIP3 H227298 5.262 1.413 21.763 -0.0291 0.5356 -0.1811 +39079TIP3 OH227299 5.161 6.038 22.011 -1.1292 0.0564 0.6272 +39079TIP3 H127300 5.103 5.974 21.970 -1.6162 0.5877 0.4841 +39079TIP3 H227301 5.174 6.105 21.944 -1.6254 0.7424 1.2093 +39080TIP3 OH227302 10.388 7.943 0.980 0.3107 -0.0124 0.0889 +39080TIP3 H127303 10.301 7.944 0.941 0.8766 -0.3618 -1.2706 +39080TIP3 H227304 10.412 8.035 0.988 -0.8643 0.1739 2.1937 +39081TIP3 OH227305 3.206 5.569 22.192 -0.1508 0.4899 0.5243 +39081TIP3 H127306 3.153 5.604 22.121 -1.8094 0.5873 1.7664 +39081TIP3 H227307 3.237 5.485 22.160 -2.0616 -0.1228 0.1775 +39082TIP3 OH227308 4.947 0.782 1.512 -0.3096 0.1891 0.1368 +39082TIP3 H127309 4.889 0.794 1.587 -2.7507 -0.1508 -1.5569 +39082TIP3 H227310 4.890 0.744 1.444 1.9104 -0.0727 -1.7000 +39083TIP3 OH227311 5.999 4.533 18.945 0.0752 0.0178 0.2578 +39083TIP3 H127312 5.905 4.527 18.964 -0.0602 0.1784 -0.3284 +39083TIP3 H227313 6.019 4.626 18.951 -0.1422 0.1766 -1.1009 +39084TIP3 OH227314 3.632 6.875 2.974 0.3473 -0.8895 0.1944 +39084TIP3 H127315 3.639 6.826 3.057 -0.8747 0.6172 1.2415 +39084TIP3 H227316 3.560 6.832 2.928 0.0892 -0.8564 0.5582 +39085TIP3 OH227317 7.107 11.548 20.513 0.5858 0.1179 -0.0798 +39085TIP3 H127318 7.097 11.481 20.581 0.4725 0.4426 0.2269 +39085TIP3 H227319 7.099 11.501 20.431 0.5979 -0.2603 0.1351 +39086TIP3 OH227320 9.702 2.655 0.679 -0.8485 -0.3071 0.1986 +39086TIP3 H127321 9.680 2.723 0.617 -0.5592 -0.3431 0.0579 +39086TIP3 H227322 9.797 2.660 0.689 -1.0817 1.2645 2.4251 +39087TIP3 OH227323 9.777 1.227 19.663 0.2110 -0.0044 -0.3235 +39087TIP3 H127324 9.852 1.239 19.605 0.2995 -2.5996 -0.8590 +39087TIP3 H227325 9.804 1.267 19.746 0.8458 2.0214 -1.4296 +39088TIP3 OH227326 8.981 10.550 1.212 0.5105 0.3182 -0.0152 +39088TIP3 H127327 9.039 10.598 1.154 0.8933 0.7989 0.7595 +39088TIP3 H227328 9.008 10.574 1.300 -1.5771 1.4497 0.3918 +39089TIP3 OH227329 2.470 2.443 20.872 0.3067 0.9386 0.4224 +39089TIP3 H127330 2.520 2.362 20.882 -0.0966 0.8136 1.5020 +39089TIP3 H227331 2.455 2.474 20.961 -2.3246 0.4807 0.2286 +39090TIP3 OH227332 1.796 3.533 18.822 -0.2790 -0.1004 -0.5473 +39090TIP3 H127333 1.867 3.595 18.803 0.7416 -0.9163 0.4917 +39090TIP3 H227334 1.717 3.578 18.792 0.0149 2.9395 2.6644 +39091TIP3 OH227335 1.248 6.739 0.521 0.3650 0.4107 -0.6404 +39091TIP3 H127336 1.191 6.701 0.454 0.6087 -1.8214 0.3216 +39091TIP3 H227337 1.200 6.816 0.551 -1.6834 -0.7675 -0.6404 +39092TIP3 OH227338 5.270 6.531 21.561 -0.1994 -0.0484 0.2699 +39092TIP3 H127339 5.314 6.612 21.585 -1.3743 0.7167 -0.0346 +39092TIP3 H227340 5.244 6.491 21.644 1.3240 -0.6811 0.4623 +39093TIP3 OH227341 9.895 1.113 19.409 0.7624 -0.0364 0.9069 +39093TIP3 H127342 9.880 1.206 19.426 1.1293 0.2097 -0.0284 +39093TIP3 H227343 9.864 1.100 19.319 1.5439 -0.6026 0.7111 +39094TIP3 OH227344 3.908 3.940 21.795 -0.1202 0.1885 0.7058 +39094TIP3 H127345 3.814 3.950 21.787 -0.4804 0.0252 3.6448 +39094TIP3 H227346 3.939 4.024 21.829 0.8743 0.3289 -0.4583 +39095TIP3 OH227347 11.156 7.561 0.717 -0.2674 0.7045 0.0919 +39095TIP3 H127348 11.110 7.574 0.634 -0.6118 0.0372 0.1693 +39095TIP3 H227349 11.248 7.562 0.693 -0.3713 0.0970 -0.3746 +39096TIP3 OH227350 4.908 11.040 0.749 -0.5029 -0.2264 0.4275 +39096TIP3 H127351 4.905 10.966 0.688 0.2755 -0.4703 0.6707 +39096TIP3 H227352 4.848 11.015 0.819 -1.3095 0.0039 -0.1690 +39097TIP3 OH227353 8.174 0.309 0.190 -0.2141 0.0487 -0.1464 +39097TIP3 H127354 8.225 0.341 0.264 2.6170 2.0981 -2.7421 +39097TIP3 H227355 8.224 0.233 0.158 0.5586 1.1855 -1.8289 +39098TIP3 OH227356 3.098 2.737 20.293 -0.1802 -0.7314 -0.0471 +39098TIP3 H127357 3.192 2.720 20.304 -0.0440 0.0095 -0.0449 +39098TIP3 H227358 3.090 2.832 20.299 -0.9693 -0.8094 0.2417 +39099TIP3 OH227359 7.997 2.230 22.265 0.3338 -0.3231 -0.4670 +39099TIP3 H127360 7.976 2.280 22.344 0.6498 0.0900 -0.6424 +39099TIP3 H227361 8.079 2.185 22.287 0.4071 -0.2294 -0.5503 +39100TIP3 OH227362 4.004 10.050 21.108 0.3410 -0.0024 0.3746 +39100TIP3 H127363 4.063 10.021 21.039 0.9704 -0.1476 0.9646 +39100TIP3 H227364 4.053 10.037 21.189 0.5521 2.4469 0.6957 +39101TIP3 OH227365 11.414 4.117 19.598 0.3871 0.2101 -0.2518 +39101TIP3 H127366 11.321 4.132 19.616 0.8171 2.6197 0.2384 +39101TIP3 H227367 11.427 4.152 19.510 0.7399 -0.7244 -0.5892 +39102TIP3 OH227368 0.341 7.795 2.272 -0.2414 0.1670 0.2316 +39102TIP3 H127369 0.272 7.856 2.243 1.2193 2.4793 1.3175 +39102TIP3 H227370 0.381 7.764 2.190 -2.9007 -1.7874 -0.4610 +39103TIP3 OH227371 6.960 5.917 2.175 0.2885 0.2802 0.1028 +39103TIP3 H127372 7.056 5.909 2.179 0.4021 -0.1530 -2.1556 +39103TIP3 H227373 6.945 6.005 2.140 -0.0038 -0.4799 -1.8132 +39104TIP3 OH227374 3.744 9.338 21.882 0.3326 -0.1447 -0.2046 +39104TIP3 H127375 3.649 9.351 21.885 0.1764 -1.2727 0.1630 +39104TIP3 H227376 3.774 9.359 21.970 0.1120 -1.9071 0.3188 +39105TIP3 OH227377 6.444 2.823 21.697 -0.5795 -0.1125 0.0579 +39105TIP3 H127378 6.370 2.862 21.650 -0.3487 0.6854 0.3452 +39105TIP3 H227379 6.485 2.896 21.743 0.4541 -0.5255 -0.1736 +39106TIP3 OH227380 0.126 6.585 19.537 0.1825 0.6220 -0.7739 +39106TIP3 H127381 0.168 6.561 19.454 2.6279 0.0595 0.5206 +39106TIP3 H227382 0.096 6.502 19.574 1.1133 0.5687 -0.1079 +39107TIP3 OH227383 0.902 4.240 20.900 0.1438 -0.5937 -0.0376 +39107TIP3 H127384 0.984 4.285 20.878 0.3535 -1.7061 -1.6835 +39107TIP3 H227385 0.919 4.148 20.880 -1.2745 -0.9593 0.3167 +39108TIP3 OH227386 8.204 3.379 19.963 -0.1482 0.3988 0.0111 +39108TIP3 H127387 8.292 3.376 20.002 -0.2009 1.4899 0.2501 +39108TIP3 H227388 8.190 3.471 19.943 -0.2827 -0.0466 -2.2750 +39109TIP3 OH227389 9.516 3.217 2.710 -0.2044 -0.1206 0.3123 +39109TIP3 H127390 9.526 3.176 2.624 0.3486 -0.4005 0.5093 +39109TIP3 H227391 9.532 3.310 2.693 -1.0098 -0.0386 -0.0501 +39110TIP3 OH227392 3.053 0.677 19.051 0.5537 0.3265 0.1013 +39110TIP3 H127393 3.146 0.653 19.058 0.1307 -2.3644 -1.9006 +39110TIP3 H227394 3.009 0.595 19.032 -2.4652 1.3432 2.0113 +39111TIP3 OH227395 6.360 5.664 19.921 -0.5102 -0.1120 0.0849 +39111TIP3 H127396 6.295 5.666 19.992 -0.7237 0.4928 -0.1179 +39111TIP3 H227397 6.437 5.707 19.957 -1.8713 3.8073 -1.2032 +39112TIP3 OH227398 0.523 8.617 0.017 -0.2477 -0.3806 -0.3202 +39112TIP3 H127399 0.437 8.660 0.012 -1.3305 -2.5847 -2.9342 +39112TIP3 H227400 0.503 8.524 0.018 2.1076 -0.9522 -1.2237 +39113TIP3 OH227401 7.951 10.952 1.496 0.4680 -0.4209 0.1568 +39113TIP3 H127402 8.037 10.936 1.457 1.2865 1.5558 1.0507 +39113TIP3 H227403 7.964 11.027 1.554 -2.3099 1.3778 -1.3269 +39114TIP3 OH227404 4.559 6.603 21.208 0.1211 0.0400 0.3331 +39114TIP3 H127405 4.553 6.648 21.123 -0.4812 0.7468 0.7400 +39114TIP3 H227406 4.489 6.641 21.261 -0.3360 -1.3011 0.7441 +39115TIP3 OH227407 2.267 1.071 2.067 -0.1889 0.1348 -0.3484 +39115TIP3 H127408 2.290 1.076 2.160 2.9872 0.9245 -1.0417 +39115TIP3 H227409 2.183 1.115 2.061 -1.5768 -1.7937 2.3967 +39116TIP3 OH227410 1.103 8.803 19.473 0.8025 -0.0892 0.1801 +39116TIP3 H127411 1.089 8.717 19.433 0.4589 -0.6596 1.4851 +39116TIP3 H227412 1.145 8.784 19.557 0.2438 0.9708 0.7129 +39117TIP3 OH227413 5.300 7.994 20.918 0.0091 0.4967 -0.9543 +39117TIP3 H127414 5.326 8.061 20.981 1.8078 -1.0827 0.1104 +39117TIP3 H227415 5.322 8.031 20.832 1.0701 1.2296 -0.3883 +39118TIP3 OH227416 3.333 8.380 1.113 0.0461 0.3493 0.8322 +39118TIP3 H127417 3.358 8.370 1.205 0.8998 0.0021 0.5696 +39118TIP3 H227418 3.243 8.411 1.117 0.4567 1.5594 1.8206 +39119TIP3 OH227419 5.715 3.728 2.148 -0.6467 -0.6018 -0.2069 +39119TIP3 H127420 5.683 3.663 2.210 0.3140 -0.0158 0.9568 +39119TIP3 H227421 5.638 3.781 2.127 -1.2598 -1.5987 -0.5359 +39120TIP3 OH227422 0.540 1.161 19.068 0.3710 -0.3269 -0.1450 +39120TIP3 H127423 0.450 1.142 19.091 0.6284 -0.6958 0.5688 +39120TIP3 H227424 0.593 1.109 19.129 1.0760 0.9127 0.3447 +39121TIP3 OH227425 2.786 9.426 20.168 -0.1148 -0.0726 0.7093 +39121TIP3 H127426 2.791 9.521 20.159 0.8105 -0.2137 -0.3581 +39121TIP3 H227427 2.843 9.406 20.242 -0.8735 0.2595 1.3968 +39122TIP3 OH227428 9.672 6.455 21.566 -0.0216 0.3328 0.2685 +39122TIP3 H127429 9.591 6.419 21.529 1.2696 -1.4654 -0.9541 +39122TIP3 H227430 9.680 6.412 21.652 0.9187 -1.5791 -0.7057 +39123TIP3 OH227431 5.449 8.508 20.399 -0.2180 0.0756 0.2599 +39123TIP3 H127432 5.529 8.555 20.379 -1.0490 2.0461 1.3408 +39123TIP3 H227433 5.391 8.525 20.324 -0.1738 -0.0522 0.1963 +39124TIP3 OH227434 2.180 9.052 21.033 -0.6950 -0.0663 0.1869 +39124TIP3 H127435 2.219 8.964 21.036 0.5414 0.4768 3.1394 +39124TIP3 H227436 2.099 9.044 21.084 0.6909 0.9779 2.6944 +39125TIP3 OH227437 7.516 8.124 21.649 -0.6001 0.0009 0.0808 +39125TIP3 H127438 7.586 8.065 21.678 0.0553 -0.9136 -2.9925 +39125TIP3 H227439 7.562 8.203 21.619 -1.1201 0.3881 0.2741 +39126TIP3 OH227440 1.976 9.407 2.498 -0.4053 -0.2748 -0.4738 +39126TIP3 H127441 2.055 9.441 2.541 -0.6373 0.2524 -0.4595 +39126TIP3 H227442 1.991 9.313 2.492 1.1482 0.0280 -2.3191 +39127TIP3 OH227443 6.027 8.234 0.052 -0.7402 -0.1527 0.1034 +39127TIP3 H127444 6.030 8.191 0.138 -2.1287 -1.1885 -0.3229 +39127TIP3 H227445 5.974 8.312 0.066 -1.2631 -0.5072 0.1239 +39128TIP3 OH227446 3.230 7.917 21.721 0.1330 -0.1099 -0.5009 +39128TIP3 H127447 3.190 7.844 21.769 -0.8471 0.7297 -0.0143 +39128TIP3 H227448 3.303 7.945 21.776 -0.3801 0.2059 0.0288 +39129TIP3 OH227449 10.136 8.455 1.606 -0.4240 -0.0771 0.1820 +39129TIP3 H127450 10.048 8.427 1.583 0.4955 -1.0773 -2.4162 +39129TIP3 H227451 10.157 8.405 1.685 -1.4147 -1.4422 -0.3844 +39130TIP3 OH227452 0.863 2.720 3.046 -0.0090 -0.0292 -0.2275 +39130TIP3 H127453 0.921 2.749 2.975 1.1737 -0.9505 0.3310 +39130TIP3 H227454 0.780 2.763 3.028 -0.1213 -1.1584 -2.8879 +39131TIP3 OH227455 5.776 5.371 20.632 -0.2689 -0.0388 -0.0132 +39131TIP3 H127456 5.736 5.296 20.588 0.6474 -0.8702 0.5437 +39131TIP3 H227457 5.870 5.358 20.622 -0.0865 1.0437 0.1011 +39132TIP3 OH227458 4.472 9.119 19.182 -0.1577 -0.2906 0.2583 +39132TIP3 H127459 4.484 9.155 19.094 0.5294 -0.2565 0.3543 +39132TIP3 H227460 4.558 9.129 19.223 -1.1713 2.5332 1.9990 +39133TIP3 OH227461 2.238 0.147 2.895 -0.1899 0.2269 0.0393 +39133TIP3 H127462 2.293 0.080 2.856 -2.2522 -2.1573 0.9539 +39133TIP3 H227463 2.224 0.211 2.826 0.6921 -1.0369 -1.3511 +39134TIP3 OH227464 5.094 7.608 21.320 0.1214 0.4969 -0.2836 +39134TIP3 H127465 5.177 7.569 21.292 0.0830 0.7515 -0.7581 +39134TIP3 H227466 5.094 7.695 21.280 0.5516 1.2908 1.3468 +39135TIP3 OH227467 0.088 6.166 22.343 0.7032 0.4877 -0.1399 +39135TIP3 H127468 0.129 6.240 22.388 1.1405 -0.4580 1.0420 +39135TIP3 H227469 0.144 6.150 22.268 -0.4127 2.5242 -1.5249 +39136TIP3 OH227470 9.317 10.621 0.829 -0.0161 -0.5124 -0.3701 +39136TIP3 H127471 9.299 10.671 0.749 2.1145 1.0792 0.0642 +39136TIP3 H227472 9.408 10.593 0.820 0.6368 0.6287 1.9337 +39137TIP3 OH227473 10.001 10.518 20.404 -0.0947 0.1029 0.1280 +39137TIP3 H127474 10.081 10.532 20.352 -0.0296 -2.6413 -0.6648 +39137TIP3 H227475 9.931 10.555 20.350 0.2639 -0.5310 -0.7964 +39138TIP3 OH227476 5.553 6.755 21.984 -0.1540 -0.2015 0.7265 +39138TIP3 H127477 5.563 6.662 21.968 0.2523 0.3213 -2.9961 +39138TIP3 H227478 5.640 6.786 22.008 -0.0273 -0.6217 0.8070 +39139TIP3 OH227479 1.962 5.989 2.812 0.0503 -0.1313 -0.5744 +39139TIP3 H127480 2.013 5.928 2.865 -0.1993 -0.0670 -0.2563 +39139TIP3 H227481 1.924 6.050 2.875 -0.9387 -0.5577 -0.7408 +39140TIP3 OH227482 8.354 6.465 20.530 -0.2765 0.2748 -0.1590 +39140TIP3 H127483 8.401 6.422 20.457 -2.0978 -3.6311 0.7128 +39140TIP3 H227484 8.262 6.459 20.505 -0.9165 -0.8782 2.2683 +39141TIP3 OH227485 10.491 6.670 0.171 0.2670 -0.0592 -0.5036 +39141TIP3 H127486 10.493 6.642 0.262 -1.4488 -0.3938 -0.5292 +39141TIP3 H227487 10.527 6.759 0.172 0.6998 -0.2437 0.4248 +39142TIP3 OH227488 8.068 10.514 19.123 -0.1342 -0.2542 -0.6668 +39142TIP3 H127489 8.011 10.469 19.061 -1.3457 0.1171 0.1477 +39142TIP3 H227490 8.122 10.445 19.161 -1.9344 -1.0662 0.5325 +39143TIP3 OH227491 9.685 2.237 2.034 0.3281 -0.6906 0.1187 +39143TIP3 H127492 9.741 2.232 1.956 0.3240 -0.6053 0.1109 +39143TIP3 H227493 9.662 2.146 2.052 2.2834 -0.9823 1.4651 +39144TIP3 OH227494 0.434 0.466 18.235 -0.2201 -0.0068 0.2281 +39144TIP3 H127495 0.374 0.429 18.300 -2.0449 1.3053 -0.6140 +39144TIP3 H227496 0.414 0.560 18.234 0.8696 0.2519 -1.0845 +39145TIP3 OH227497 1.102 5.520 0.413 0.5794 0.4434 -0.1966 +39145TIP3 H127498 1.115 5.455 0.344 -0.8046 -0.6911 0.5470 +39145TIP3 H227499 1.111 5.605 0.369 -0.0864 -0.2509 -1.7233 +39146TIP3 OH227500 6.690 11.169 18.999 0.9087 -0.1576 -0.1943 +39146TIP3 H127501 6.656 11.101 18.941 -1.6456 0.3245 0.6203 +39146TIP3 H227502 6.775 11.192 18.962 -0.2615 -0.4049 -3.3102 +39147TIP3 OH227503 2.695 2.735 2.901 -0.5705 -0.0142 0.2802 +39147TIP3 H127504 2.775 2.688 2.923 -0.3353 0.2960 0.0929 +39147TIP3 H227505 2.675 2.706 2.812 0.1137 0.9662 -0.2105 +39148TIP3 OH227506 8.533 2.812 20.198 0.6375 -0.4282 -0.2004 +39148TIP3 H127507 8.599 2.829 20.265 0.3765 2.5901 -0.5512 +39148TIP3 H227508 8.568 2.853 20.119 -1.1610 0.3894 -0.6438 +39149TIP3 OH227509 2.335 11.358 21.312 0.0114 -0.0098 0.4224 +39149TIP3 H127510 2.249 11.330 21.340 -0.1455 -0.6348 -0.6474 +39149TIP3 H227511 2.319 11.413 21.235 0.5466 0.1727 0.4327 +39150TIP3 OH227512 1.186 8.258 18.851 -0.1972 -0.0545 -0.2557 +39150TIP3 H127513 1.235 8.218 18.924 0.5552 1.9247 0.3884 +39150TIP3 H227514 1.128 8.321 18.893 -0.9879 -0.0826 -1.2827 +39151TIP3 OH227515 11.221 10.317 3.285 0.1899 0.0047 -0.0441 +39151TIP3 H127516 11.251 10.405 3.262 0.7892 -0.2314 -0.1748 +39151TIP3 H227517 11.152 10.331 3.349 1.3195 0.5135 1.0916 +39152TIP3 OH227518 3.352 10.407 20.252 -0.1659 0.6787 -0.6586 +39152TIP3 H127519 3.361 10.314 20.275 2.2621 0.7820 -0.9248 +39152TIP3 H227520 3.399 10.453 20.321 -0.8628 1.6862 -0.8342 +39153TIP3 OH227521 1.455 1.737 1.087 0.2745 -0.1787 -0.9219 +39153TIP3 H127522 1.405 1.818 1.092 -0.4593 -0.6041 -1.2488 +39153TIP3 H227523 1.389 1.667 1.091 0.9105 -0.7696 -0.3466 +39154TIP3 OH227524 9.667 1.901 20.079 -0.3461 -0.6096 -0.1630 +39154TIP3 H127525 9.646 1.974 20.138 -0.7447 -0.0270 -1.0147 +39154TIP3 H227526 9.697 1.832 20.138 2.7834 1.1481 0.5024 +39155TIP3 OH227527 3.562 9.734 2.553 -0.1980 -0.1763 0.2043 +39155TIP3 H127528 3.582 9.812 2.500 0.0832 -1.4531 -1.6445 +39155TIP3 H227529 3.468 9.737 2.566 -0.0623 1.0300 1.1081 +39156TIP3 OH227530 4.543 2.014 19.453 -0.2633 0.4120 -0.4423 +39156TIP3 H127531 4.609 1.984 19.391 -0.0539 -0.9015 0.3905 +39156TIP3 H227532 4.484 1.939 19.464 -0.1545 0.5247 1.1369 +39157TIP3 OH227533 9.018 6.751 21.174 -0.0959 0.1331 -0.2196 +39157TIP3 H127534 9.064 6.670 21.155 -1.1511 -0.5909 0.2093 +39157TIP3 H227535 8.965 6.767 21.095 0.9373 1.0184 -0.7570 +39158TIP3 OH227536 6.006 9.010 0.702 -0.1280 -0.2356 -0.4411 +39158TIP3 H127537 6.072 8.964 0.650 -1.4163 -0.2961 -2.1060 +39158TIP3 H227538 6.000 9.097 0.662 -0.3608 0.1153 0.3319 +39159TIP3 OH227539 2.074 7.415 1.808 0.2081 -0.0169 -0.4295 +39159TIP3 H127540 2.052 7.439 1.718 -2.6049 1.5688 0.5543 +39159TIP3 H227541 2.114 7.494 1.844 -0.8652 0.2120 0.3180 +39160TIP3 OH227542 3.871 8.452 20.464 0.5168 -0.9551 -0.3101 +39160TIP3 H127543 3.857 8.502 20.384 0.1600 1.4591 1.1524 +39160TIP3 H227544 3.932 8.382 20.439 0.2619 -0.4050 -2.6908 +39161TIP3 OH227545 8.181 11.137 21.575 -0.3689 0.0834 -0.0539 +39161TIP3 H127546 8.267 11.159 21.608 -0.1416 0.3355 -0.7836 +39161TIP3 H227547 8.179 11.042 21.572 -1.0875 -0.0420 2.4227 +39162TIP3 OH227548 11.092 3.203 21.619 -0.2442 0.1513 -0.0023 +39162TIP3 H127549 11.027 3.242 21.561 -0.5362 0.5166 0.5595 +39162TIP3 H227550 11.114 3.119 21.578 -0.1052 0.6013 -0.8747 +39163TIP3 OH227551 8.365 8.262 19.472 -0.1699 -0.1982 -0.0106 +39163TIP3 H127552 8.274 8.293 19.478 0.2333 1.0150 0.0888 +39163TIP3 H227553 8.410 8.304 19.545 0.5429 -0.5556 -0.2329 +39164TIP3 OH227554 3.479 9.207 20.022 -0.2316 0.4338 -0.3384 +39164TIP3 H127555 3.552 9.183 20.079 0.0593 0.4450 -0.7017 +39164TIP3 H227556 3.477 9.138 19.956 -0.7457 0.2713 -0.1563 +39165TIP3 OH227557 5.120 2.176 19.594 0.1092 0.5438 -0.0831 +39165TIP3 H127558 5.084 2.203 19.679 1.5079 1.6466 0.1921 +39165TIP3 H227559 5.211 2.155 19.612 0.1487 -0.2279 -1.1367 +39166TIP3 OH227560 11.323 8.823 21.743 0.4355 -0.0819 0.1403 +39166TIP3 H127561 11.363 8.889 21.799 0.6313 0.5362 -0.7104 +39166TIP3 H227562 11.337 8.855 21.654 0.0294 -0.9853 -0.2639 +39167TIP3 OH227563 4.669 9.279 20.827 0.4381 -0.4143 -0.1114 +39167TIP3 H127564 4.735 9.219 20.793 1.4316 0.5710 0.0370 +39167TIP3 H227565 4.719 9.354 20.860 -0.4540 -1.0063 2.9480 +39168TIP3 OH227566 2.223 5.543 19.810 0.2399 -0.1223 -0.1642 +39168TIP3 H127567 2.129 5.562 19.808 -0.0206 -1.3793 -0.8343 +39168TIP3 H227568 2.236 5.495 19.892 0.2253 -0.3138 -0.2744 +39169TIP3 OH227569 0.168 7.486 20.123 -0.4632 0.2584 -0.3228 +39169TIP3 H127570 0.212 7.424 20.065 1.4017 -0.9580 2.2300 +39169TIP3 H227571 0.075 7.464 20.116 -0.1737 -0.5903 -1.9527 +39170TIP3 OH227572 5.213 9.721 20.881 -0.2080 0.6469 0.8504 +39170TIP3 H127573 5.147 9.717 20.950 -0.7794 2.2695 0.4429 +39170TIP3 H227574 5.215 9.814 20.855 0.9087 0.2974 -0.4170 +39171TIP3 OH227575 5.578 6.084 21.678 0.6042 -0.4823 -0.5089 +39171TIP3 H127576 5.629 6.083 21.759 0.2708 1.3775 -0.2283 +39171TIP3 H227577 5.501 6.031 21.697 -0.0866 0.9330 0.8605 +39172TIP3 OH227578 9.152 1.939 0.292 0.1407 -0.0157 -0.3205 +39172TIP3 H127579 9.205 1.990 0.231 0.3146 1.2890 0.8749 +39172TIP3 H227580 9.063 1.947 0.258 0.2090 0.8550 -0.3266 +39173TIP3 OH227581 7.129 2.581 20.398 -0.0958 -0.0294 0.5426 +39173TIP3 H127582 7.177 2.499 20.387 -0.5775 -0.0738 -2.0353 +39173TIP3 H227583 7.041 2.562 20.365 -0.9514 0.9290 2.1200 +39174TIP3 OH227584 10.766 8.829 18.654 0.3589 -0.5940 0.4617 +39174TIP3 H127585 10.754 8.735 18.641 -1.4578 -0.3953 0.4925 +39174TIP3 H227586 10.861 8.841 18.652 0.6031 -2.3256 -0.2083 +39175TIP3 OH227587 7.375 5.136 2.632 -0.1889 0.3733 0.3706 +39175TIP3 H127588 7.335 5.216 2.598 2.4919 1.9538 0.6423 +39175TIP3 H227589 7.463 5.135 2.595 -0.1279 -2.5351 0.3427 +39176TIP3 OH227590 0.132 7.758 21.912 -0.3696 0.0459 -0.0362 +39176TIP3 H127591 0.049 7.750 21.958 -0.6780 -1.2428 -0.7574 +39176TIP3 H227592 0.198 7.738 21.978 -0.7858 -1.4699 -0.0510 +39177TIP3 OH227593 8.083 6.496 20.366 0.3437 0.2262 0.0474 +39177TIP3 H127594 8.036 6.415 20.344 -0.8926 1.1222 -0.6879 +39177TIP3 H227595 8.019 6.550 20.412 0.9230 1.1131 -0.1672 +39178TIP3 OH227596 2.291 2.330 0.687 -0.1092 0.2746 -0.6015 +39178TIP3 H127597 2.246 2.400 0.735 -0.9131 0.1395 -1.1505 +39178TIP3 H227598 2.377 2.324 0.730 0.1330 1.8721 -0.8055 +39179TIP3 OH227599 4.952 3.571 0.970 -0.0787 0.0932 -0.4609 +39179TIP3 H127600 4.908 3.626 1.035 -0.1151 1.0847 -1.2840 +39179TIP3 H227601 4.995 3.634 0.912 2.2372 -0.8256 0.1614 +39180TIP3 OH227602 2.812 8.410 18.866 -0.2244 -0.1695 0.0222 +39180TIP3 H127603 2.889 8.433 18.918 0.0299 -0.8285 -0.0597 +39180TIP3 H227604 2.776 8.495 18.838 1.4581 0.1242 -1.3939 +39181TIP3 OH227605 4.334 7.332 22.190 0.0864 0.1359 0.3745 +39181TIP3 H127606 4.301 7.338 22.100 4.2452 0.6794 -1.3131 +39181TIP3 H227607 4.346 7.239 22.205 -1.8648 -0.0610 0.9694 +39182TIP3 OH227608 1.904 10.977 1.026 0.3327 -0.6475 0.2516 +39182TIP3 H127609 1.839 11.040 0.995 1.4200 0.1251 -0.5339 +39182TIP3 H227610 1.957 10.958 0.949 1.4622 -0.7201 1.0338 +39183TIP3 OH227611 3.690 8.158 19.277 0.2128 0.0978 0.0813 +39183TIP3 H127612 3.614 8.210 19.301 0.1076 0.1899 -0.4269 +39183TIP3 H227613 3.726 8.127 19.360 0.5476 1.3543 0.4129 +39184TIP3 OH227614 9.586 8.369 20.568 0.1639 0.6136 -0.1245 +39184TIP3 H127615 9.679 8.392 20.578 0.2688 0.8961 -1.4722 +39184TIP3 H227616 9.588 8.279 20.534 -0.0480 0.6323 -0.1864 +39185TIP3 OH227617 7.030 7.814 20.520 -0.0849 -0.1504 1.1436 +39185TIP3 H127618 6.999 7.901 20.544 -2.3979 -1.4614 3.3078 +39185TIP3 H227619 7.031 7.814 20.424 1.0537 2.5520 1.0752 +39186TIP3 OH227620 5.881 10.434 20.755 -0.0773 0.0624 -0.5585 +39186TIP3 H127621 5.840 10.363 20.705 -3.3589 0.4094 1.3406 +39186TIP3 H227622 5.846 10.514 20.716 0.2166 0.4577 -0.0259 +39187TIP3 OH227623 9.205 7.946 22.135 0.9859 0.2340 -0.3179 +39187TIP3 H127624 9.188 7.860 22.173 -0.0410 0.2997 -0.6172 +39187TIP3 H227625 9.118 7.981 22.115 1.1505 2.3948 2.1285 +39188TIP3 OH227626 9.583 9.493 22.265 0.3390 -0.0529 0.0955 +39188TIP3 H127627 9.503 9.472 22.218 0.1616 1.0062 -0.1154 +39188TIP3 H227628 9.653 9.480 22.201 0.2456 -0.1356 0.0107 +39189TIP3 OH227629 3.886 6.716 21.022 -0.4715 -0.2042 -0.3534 +39189TIP3 H127630 3.889 6.710 20.926 -1.5840 -0.6290 -0.3747 +39189TIP3 H227631 3.818 6.781 21.039 -0.7187 -0.6021 0.1636 +39190TIP3 OH227632 2.390 7.563 0.048 0.1982 0.2218 -0.1426 +39190TIP3 H127633 2.349 7.586 -0.035 -0.8501 1.6737 0.7261 +39190TIP3 H227634 2.322 7.518 0.097 -0.0560 1.6141 0.8662 +39191TIP3 OH227635 3.878 0.654 19.425 0.0470 0.6548 0.3105 +39191TIP3 H127636 3.957 0.670 19.477 -0.0727 0.1361 0.6590 +39191TIP3 H227637 3.886 0.713 19.350 0.2560 1.3622 0.8798 +39192TIP3 OH227638 10.000 3.737 21.891 0.0233 -0.6495 -0.0443 +39192TIP3 H127639 10.016 3.747 21.985 -0.7967 -1.6986 0.2246 +39192TIP3 H227640 9.969 3.647 21.882 -0.7810 -0.2724 -1.2050 +39193TIP3 OH227641 10.428 6.741 21.646 -0.2568 -0.4832 0.0539 +39193TIP3 H127642 10.469 6.815 21.601 0.4000 -0.1581 1.1525 +39193TIP3 H227643 10.377 6.780 21.717 -0.0123 -1.0663 0.5663 +39194TIP3 OH227644 0.800 6.598 22.349 -0.6353 -0.6822 -0.5627 +39194TIP3 H127645 0.754 6.570 22.428 0.1720 1.6686 0.8141 +39194TIP3 H227646 0.889 6.564 22.360 -0.6235 -0.6846 -0.6623 +39195TIP3 OH227647 4.183 4.628 20.374 -0.1179 0.5522 -0.8757 +39195TIP3 H127648 4.164 4.552 20.429 1.3235 0.9998 0.3194 +39195TIP3 H227649 4.100 4.677 20.372 -0.4736 0.0255 0.1092 +39196TIP3 OH227650 3.082 3.026 1.064 -0.2839 0.3238 -0.1814 +39196TIP3 H127651 3.109 3.115 1.084 0.2428 0.0541 0.3341 +39196TIP3 H227652 3.038 3.033 0.980 0.7476 0.8962 -0.6949 +39197TIP3 OH227653 3.689 6.522 21.347 -0.0505 -0.4066 -0.4486 +39197TIP3 H127654 3.761 6.458 21.354 -0.9788 -1.4731 -0.3591 +39197TIP3 H227655 3.647 6.502 21.263 -0.5949 -0.1792 -0.2374 +39198TIP3 OH227656 2.962 9.516 18.677 0.3931 -0.2785 0.0581 +39198TIP3 H127657 2.971 9.469 18.760 1.2438 1.3633 0.9558 +39198TIP3 H227658 2.923 9.452 18.617 0.7861 -1.8581 1.4036 +39199TIP3 OH227659 9.088 0.770 0.438 -0.2136 -0.2970 -0.5700 +39199TIP3 H127660 9.118 0.861 0.435 -0.2967 -0.2024 0.7897 +39199TIP3 H227661 9.145 0.728 0.502 -0.7367 -0.9904 -0.5504 +39200TIP3 OH227662 1.885 0.390 20.459 -0.2782 -0.0561 0.5769 +39200TIP3 H127663 1.965 0.338 20.454 -0.8285 -0.8857 0.3157 +39200TIP3 H227664 1.859 0.404 20.368 -1.6450 -1.7189 0.6633 +39201TIP3 OH227665 3.804 0.782 20.356 -0.1887 -0.2394 0.1131 +39201TIP3 H127666 3.738 0.850 20.344 0.0416 0.1465 0.9631 +39201TIP3 H227667 3.883 0.818 20.316 0.3031 0.6018 1.7858 +39202TIP3 OH227668 2.442 2.068 3.151 -0.6892 -0.0018 0.3814 +39202TIP3 H127669 2.358 2.024 3.141 -0.8085 0.1205 0.8491 +39202TIP3 H227670 2.484 2.059 3.065 -1.5745 0.7701 -0.1531 +39203TIP3 OH227671 3.818 2.005 19.811 -0.2078 -0.0468 0.0471 +39203TIP3 H127672 3.802 1.952 19.889 -0.4341 -1.8150 -1.1078 +39203TIP3 H227673 3.876 1.951 19.757 -1.7255 0.1456 -1.8964 +39204TIP3 OH227674 3.411 1.479 21.723 -0.7102 0.1749 -0.1764 +39204TIP3 H127675 3.389 1.423 21.648 -1.7274 0.6325 -0.2259 +39204TIP3 H227676 3.457 1.420 21.784 -2.5239 -0.9603 0.1610 +39205TIP3 OH227677 4.100 7.400 3.104 0.4689 0.0549 -0.7868 +39205TIP3 H127678 4.006 7.391 3.090 0.4226 -0.4973 -0.1616 +39205TIP3 H227679 4.141 7.351 3.032 0.2385 -2.7583 0.8641 +39206TIP3 OH227680 1.827 4.106 21.615 0.2918 1.0444 0.1442 +39206TIP3 H127681 1.855 4.072 21.700 -0.0131 0.9204 0.1992 +39206TIP3 H227682 1.738 4.071 21.604 0.8431 -0.1266 -0.8637 +39207TIP3 OH227683 4.348 4.221 3.908 0.0444 -0.3751 -0.1883 +39207TIP3 H127684 4.348 4.129 3.882 -1.0172 0.1201 -2.1648 +39207TIP3 H227685 4.256 4.247 3.900 0.0472 0.4640 1.9642 +39208TIP3 OH227686 6.301 10.601 3.386 0.0573 0.1237 0.2827 +39208TIP3 H127687 6.285 10.642 3.470 -0.7211 0.7456 -0.1502 +39208TIP3 H227688 6.346 10.519 3.407 0.4845 0.5946 1.2435 +39209TIP3 OH227689 2.280 2.183 1.708 -0.1236 -0.1093 -0.6046 +39209TIP3 H127690 2.316 2.205 1.794 1.7524 -0.8474 -1.1476 +39209TIP3 H227691 2.252 2.267 1.672 0.1145 0.3574 0.2667 +39210TIP3 OH227692 1.919 5.619 20.465 0.0622 0.0441 -0.4607 +39210TIP3 H127693 1.964 5.703 20.467 -1.6357 0.9981 -0.2592 +39210TIP3 H227694 1.828 5.641 20.443 -0.9934 -1.4500 1.9799 +39211TIP3 OH227695 1.001 8.080 22.313 -0.1002 0.2352 -0.3768 +39211TIP3 H127696 0.963 8.014 22.370 -0.2057 0.4655 -0.1786 +39211TIP3 H227697 1.062 8.031 22.257 -1.3057 -0.2780 -1.2838 +39212TIP3 OH227698 1.413 5.140 2.515 -0.2363 0.3569 0.0018 +39212TIP3 H127699 1.459 5.223 2.531 1.2615 -0.4608 0.0473 +39212TIP3 H227700 1.351 5.161 2.445 -0.8812 1.8512 0.9464 +39213TIP3 OH227701 1.589 9.405 0.257 -0.2530 0.1305 0.0862 +39213TIP3 H127702 1.617 9.314 0.246 -1.3955 -0.1990 -0.1436 +39213TIP3 H227703 1.501 9.400 0.293 0.2060 1.1670 1.4475 +39214TIP3 OH227704 8.781 11.240 20.229 0.0171 0.3383 0.2322 +39214TIP3 H127705 8.820 11.243 20.141 0.7383 -0.6887 0.5033 +39214TIP3 H227706 8.750 11.329 20.244 -1.8653 0.1565 -1.8426 +39215TIP3 OH227707 2.261 1.516 21.561 -0.1102 -0.1582 -0.1878 +39215TIP3 H127708 2.234 1.593 21.612 -0.8177 -1.8579 2.2201 +39215TIP3 H227709 2.243 1.540 21.470 0.1416 2.6627 0.4118 +39216TIP3 OH227710 10.068 2.068 21.459 0.4790 -0.4756 -0.1064 +39216TIP3 H127711 9.984 2.103 21.490 1.1295 0.9288 0.1255 +39216TIP3 H227712 10.131 2.095 21.525 1.1432 -1.4682 -0.3177 +39217TIP3 OH227713 2.405 5.177 22.269 -0.2572 0.8358 0.1875 +39217TIP3 H127714 2.417 5.266 22.237 -2.1015 2.1809 2.8235 +39217TIP3 H227715 2.319 5.151 22.237 0.7395 -0.5672 -1.5512 +39218TIP3 OH227716 2.810 4.031 20.871 0.0039 -0.0983 -0.7663 +39218TIP3 H127717 2.722 4.069 20.877 -0.2145 -0.6238 -0.5607 +39218TIP3 H227718 2.850 4.075 20.796 -0.6292 -0.2502 -1.1972 +39219TIP3 OH227719 3.081 6.424 2.318 0.0974 -0.7177 -0.2010 +39219TIP3 H127720 3.094 6.496 2.257 -0.3669 -0.3309 0.1418 +39219TIP3 H227721 3.064 6.467 2.402 -0.0058 -1.2295 0.0442 +39220TIP3 OH227722 5.220 6.642 3.511 0.0997 -0.3093 -0.0344 +39220TIP3 H127723 5.218 6.677 3.422 -1.6815 -1.3050 -0.4400 +39220TIP3 H227724 5.149 6.689 3.556 0.0312 -0.8491 0.4282 +39221TIP3 OH227725 3.698 3.856 2.279 0.4360 -0.1574 -0.0101 +39221TIP3 H127726 3.656 3.781 2.235 -1.9540 1.8655 -1.4934 +39221TIP3 H227727 3.747 3.900 2.209 0.1426 0.7475 0.3441 +39222TIP3 OH227728 1.500 7.892 1.771 -0.0666 0.1359 -0.6599 +39222TIP3 H127729 1.476 7.836 1.698 0.7284 1.7482 -2.2376 +39222TIP3 H227730 1.577 7.851 1.809 -0.2180 -0.4763 -1.0120 +39223TIP3 OH227731 2.093 6.606 21.296 0.1252 0.0375 -0.5005 +39223TIP3 H127732 2.057 6.521 21.271 0.2898 -0.0688 -0.3758 +39223TIP3 H227733 2.158 6.586 21.363 -0.3745 0.3270 0.0775 +39224TIP3 OH227734 1.848 2.399 20.829 -0.0090 0.4655 0.0718 +39224TIP3 H127735 1.865 2.432 20.918 -0.1697 -0.0164 0.2867 +39224TIP3 H227736 1.754 2.410 20.817 0.0195 0.5700 -0.0579 +39225TIP3 OH227737 2.956 5.052 0.697 0.0588 -0.1037 0.1601 +39225TIP3 H127738 2.861 5.045 0.690 0.2579 -2.0219 -1.4959 +39225TIP3 H227739 2.977 5.008 0.780 -0.3377 -2.3143 -0.8357 +39226TIP3 OH227740 5.070 2.747 18.781 -0.0102 0.1260 0.4471 +39226TIP3 H127741 5.138 2.686 18.752 -0.5221 -0.0603 -0.3650 +39226TIP3 H227742 5.119 2.825 18.809 0.5129 0.2934 -0.8546 +39227TIP3 OH227743 3.128 7.610 0.676 -0.1033 0.0987 -0.2541 +39227TIP3 H127744 3.131 7.515 0.685 -1.2106 0.0552 -0.2155 +39227TIP3 H227745 3.042 7.628 0.638 0.2340 1.0592 -0.5896 +39228TIP3 OH227746 6.761 8.614 20.853 0.4562 -0.4578 -1.0683 +39228TIP3 H127747 6.746 8.693 20.906 1.5260 -1.7559 1.3084 +39228TIP3 H227748 6.687 8.612 20.792 -2.0476 0.0739 1.7327 +39229TIP3 OH227749 9.444 5.965 3.058 0.2080 0.4518 -0.5044 +39229TIP3 H127750 9.425 5.998 3.145 3.7168 -0.1941 0.6346 +39229TIP3 H227751 9.375 6.002 3.003 -1.3132 2.0170 2.2502 +39230TIP3 OH227752 9.495 1.925 18.649 0.3330 0.0967 0.2680 +39230TIP3 H127753 9.440 1.912 18.572 -0.5807 -1.3081 1.1211 +39230TIP3 H227754 9.529 1.838 18.670 -0.0841 0.3089 1.9254 +39231TIP3 OH227755 3.553 8.180 19.699 -0.0546 0.6803 0.0056 +39231TIP3 H127756 3.613 8.212 19.632 -0.6923 1.6811 -0.0992 +39231TIP3 H227757 3.468 8.216 19.675 -0.8773 -1.3059 -0.2570 +39232TIP3 OH227758 2.120 0.643 20.230 0.2677 -0.5109 0.1357 +39232TIP3 H127759 2.049 0.655 20.168 -0.2212 0.8226 0.9121 +39232TIP3 H227760 2.196 0.685 20.188 -0.0510 0.3543 0.4080 +39233TIP3 OH227761 11.295 0.456 21.878 -0.0569 -0.1677 0.0302 +39233TIP3 H127762 11.285 0.364 21.853 -0.2828 0.0070 -0.5421 +39233TIP3 H227763 11.380 0.481 21.845 -0.1562 -0.0653 -0.1468 +39234TIP3 OH227764 6.594 8.796 1.351 -0.0676 -0.1200 -0.3564 +39234TIP3 H127765 6.515 8.823 1.398 0.3086 -0.8936 0.7553 +39234TIP3 H227766 6.566 8.722 1.297 -0.2345 0.0106 -0.4507 +39235TIP3 OH227767 10.409 7.275 0.498 -0.0630 -0.0096 0.2341 +39235TIP3 H127768 10.502 7.261 0.516 -0.1495 -1.7143 -0.4661 +39235TIP3 H227769 10.392 7.365 0.526 1.5578 -0.0055 1.2989 +39236TIP3 OH227770 2.798 4.111 20.133 -0.3340 -0.0745 0.6762 +39236TIP3 H127771 2.815 4.193 20.086 -1.0997 -0.1446 0.2582 +39236TIP3 H227772 2.702 4.108 20.141 -0.4480 -1.6507 -0.6539 +39237TIP3 OH227773 11.049 1.695 2.404 0.0495 -0.3569 -0.5066 +39237TIP3 H127774 10.986 1.688 2.332 -0.7495 0.9397 0.0356 +39237TIP3 H227775 11.099 1.613 2.401 -0.4502 -0.6229 -2.0758 +39238TIP3 OH227776 3.232 9.167 20.522 -0.3109 0.2492 0.0631 +39238TIP3 H127777 3.274 9.132 20.601 0.0183 0.1773 -0.1407 +39238TIP3 H227778 3.247 9.262 20.527 1.0579 0.1080 -0.6634 +39239TIP3 OH227779 11.029 6.061 2.229 -0.1560 -0.0788 -0.6257 +39239TIP3 H127780 11.119 6.038 2.205 0.0770 1.0034 -0.8551 +39239TIP3 H227781 11.025 6.048 2.323 0.5965 0.9387 -0.4294 +39240TIP3 OH227782 10.338 1.188 19.388 0.5000 0.2808 -0.0775 +39240TIP3 H127783 10.377 1.271 19.361 0.8765 -0.4854 -2.0122 +39240TIP3 H227784 10.252 1.185 19.346 -0.1974 0.3699 1.2789 +39241TIP3 OH227785 0.955 2.445 19.060 -0.1729 -0.0404 -0.1131 +39241TIP3 H127786 0.984 2.369 19.009 -1.2450 0.2782 -1.2440 +39241TIP3 H227787 1.034 2.498 19.071 -0.0950 0.4180 -2.4282 +39242TIP3 OH227788 7.796 7.880 3.036 0.0253 0.3744 -0.4339 +39242TIP3 H127789 7.805 7.923 3.122 1.8451 -0.4954 -0.1364 +39242TIP3 H227790 7.825 7.947 2.974 -0.2366 0.6441 -0.2684 +39243TIP3 OH227791 3.602 2.641 0.149 0.2039 0.4937 -0.2653 +39243TIP3 H127792 3.578 2.730 0.175 -0.1039 -0.0570 1.4914 +39243TIP3 H227793 3.522 2.603 0.114 0.5063 1.1003 -1.6818 +39244TIP3 OH227794 8.277 1.667 19.402 -0.0127 -0.1773 0.4834 +39244TIP3 H127795 8.337 1.690 19.331 0.4556 0.9938 1.2407 +39244TIP3 H227796 8.201 1.630 19.358 -0.6627 2.5074 -0.8009 +39245TIP3 OH227797 0.679 1.626 0.050 0.5750 0.0141 -0.1319 +39245TIP3 H127798 0.605 1.681 0.076 -0.6401 -1.7606 0.3654 +39245TIP3 H227799 0.705 1.581 0.130 0.8836 -0.8757 -0.7199 +39246TIP3 OH227800 2.949 1.219 19.151 0.2964 -0.7710 -0.0097 +39246TIP3 H127801 3.001 1.222 19.231 0.3394 0.4253 -0.0595 +39246TIP3 H227802 3.011 1.237 19.081 0.0077 -0.3164 -0.1583 +39247TIP3 OH227803 8.830 1.703 19.853 -0.2465 0.1036 0.2247 +39247TIP3 H127804 8.793 1.645 19.785 0.3788 -0.5970 0.4669 +39247TIP3 H227805 8.843 1.786 19.808 -0.5341 -0.1329 -0.3170 +39248TIP3 OH227806 1.463 0.101 22.258 0.4152 -0.3334 -0.0991 +39248TIP3 H127807 1.544 0.152 22.251 0.0982 0.2169 0.0961 +39248TIP3 H227808 1.449 0.091 22.352 1.6502 -2.7376 -0.1231 +39249TIP3 OH227809 9.334 0.657 0.560 -0.5348 -0.5280 -0.5383 +39249TIP3 H127810 9.382 0.715 0.500 -1.7495 1.3902 0.2286 +39249TIP3 H227811 9.363 0.569 0.537 1.1564 0.3476 -2.0071 +39250TIP3 OH227812 6.231 1.457 3.253 -0.3764 -0.1011 -0.5044 +39250TIP3 H127813 6.251 1.546 3.283 -0.2579 -0.4509 0.4964 +39250TIP3 H227814 6.301 1.437 3.191 -0.1199 0.3180 -0.3594 +39251TIP3 OH227815 3.532 4.031 20.753 0.3759 -0.3869 -0.4619 +39251TIP3 H127816 3.486 3.960 20.708 -2.6458 -1.0904 3.2226 +39251TIP3 H227817 3.483 4.110 20.732 -1.0760 -0.7250 1.3555 +39252TIP3 OH227818 5.578 11.370 2.976 0.0411 0.4696 -0.1918 +39252TIP3 H127819 5.522 11.446 2.990 -0.5006 0.2214 -0.9745 +39252TIP3 H227820 5.539 11.324 2.902 1.0544 0.0752 -0.5037 +39253TIP3 OH227821 9.114 8.032 1.399 0.9218 0.3990 0.4726 +39253TIP3 H127822 9.126 8.011 1.306 -0.5833 1.0589 0.0986 +39253TIP3 H227823 9.082 7.950 1.438 2.6384 -0.2121 0.6755 +39254TIP3 OH227824 9.527 6.361 19.642 0.2643 -0.1652 -0.0785 +39254TIP3 H127825 9.552 6.453 19.652 -1.4313 0.2661 0.5590 +39254TIP3 H227826 9.601 6.312 19.676 1.9610 0.8803 -2.0390 +39255TIP3 OH227827 11.525 11.025 20.757 0.1533 -0.6106 -0.1990 +39255TIP3 H127828 11.455 11.014 20.693 -1.2777 -1.6313 1.4687 +39255TIP3 H227829 11.605 11.034 20.704 -1.1641 0.2520 -2.1348 +39256TIP3 OH227830 2.366 7.262 4.187 -0.1074 -0.2995 0.1185 +39256TIP3 H127831 2.366 7.198 4.116 -1.0808 0.3015 -0.4589 +39256TIP3 H227832 2.294 7.322 4.165 0.7325 0.9640 0.6641 +39257TIP3 OH227833 9.961 0.717 3.746 0.3506 -0.2632 -0.2386 +39257TIP3 H127834 10.045 0.746 3.713 0.7352 0.6590 1.4626 +39257TIP3 H227835 9.901 0.730 3.673 1.2276 1.3391 -0.7224 +39258TIP3 OH227836 9.131 10.351 20.322 0.1857 0.2197 -0.2323 +39258TIP3 H127837 9.077 10.297 20.379 2.1906 0.5440 2.1517 +39258TIP3 H227838 9.079 10.429 20.305 0.5255 1.4810 3.6848 +39259TIP3 OH227839 6.039 7.328 20.781 -0.7123 0.2253 -0.4306 +39259TIP3 H127840 6.111 7.265 20.791 -0.3038 0.3590 -2.1248 +39259TIP3 H227841 6.017 7.323 20.688 -3.2832 -0.1918 0.1386 +39260TIP3 OH227842 7.832 10.567 21.300 0.2370 0.5071 0.6788 +39260TIP3 H127843 7.835 10.604 21.212 -3.1232 1.3974 0.7977 +39260TIP3 H227844 7.855 10.475 21.289 1.6686 0.9928 -0.7781 +39261TIP3 OH227845 -0.009 2.421 21.924 -0.8436 0.9549 0.4638 +39261TIP3 H127846 0.033 2.387 22.003 -0.9694 0.5318 0.3525 +39261TIP3 H227847 0.031 2.507 21.911 -0.8494 1.0408 1.0081 +39262TIP3 OH227848 4.032 11.565 0.201 0.2931 -0.2328 -0.7126 +39262TIP3 H127849 4.091 11.640 0.201 0.7120 -0.5404 -2.1939 +39262TIP3 H227850 4.070 11.505 0.266 0.0343 0.7417 0.3697 +39263TIP3 OH227851 10.374 0.692 1.412 0.1039 0.3614 -0.7754 +39263TIP3 H127852 10.387 0.719 1.321 1.7071 0.6100 -0.5112 +39263TIP3 H227853 10.337 0.768 1.456 0.4212 0.6354 -0.9805 +39264TIP3 OH227854 4.897 8.383 0.464 -0.4360 -0.3982 -0.2491 +39264TIP3 H127855 4.871 8.475 0.464 -1.3403 -0.6110 -1.9649 +39264TIP3 H227856 4.937 8.369 0.550 -1.9131 1.1411 0.7555 +39265TIP3 OH227857 11.245 6.661 1.787 0.2011 -0.2529 0.1345 +39265TIP3 H127858 11.207 6.580 1.821 0.3189 0.0140 0.9322 +39265TIP3 H227859 11.170 6.713 1.759 0.0392 -0.1650 0.7108 +39266TIP3 OH227860 10.998 0.923 19.522 0.6720 0.4267 -0.2544 +39266TIP3 H127861 11.081 0.893 19.484 0.5446 1.5749 -1.4910 +39266TIP3 H227862 11.023 0.964 19.605 1.3964 1.1477 -0.8180 +39267TIP3 OH227863 6.732 9.645 0.018 0.0824 0.3719 0.1767 +39267TIP3 H127864 6.749 9.739 0.011 -0.1747 0.6473 2.5115 +39267TIP3 H227865 6.670 9.637 0.090 -0.1237 -1.5839 -0.1645 +39268TIP3 OH227866 1.242 8.280 3.531 0.2676 0.0976 0.3508 +39268TIP3 H127867 1.147 8.291 3.535 -0.1493 -1.9610 -1.6805 +39268TIP3 H227868 1.268 8.261 3.621 -1.0431 1.7212 1.1259 +39269TIP3 OH227869 6.930 8.902 21.825 0.1122 -0.0094 -0.2423 +39269TIP3 H127870 7.007 8.958 21.820 0.5002 -0.3172 1.5292 +39269TIP3 H227871 6.864 8.946 21.771 0.1081 2.6581 1.7371 +39270TIP3 OH227872 11.542 7.231 1.710 0.3741 0.9595 -0.2675 +39270TIP3 H127873 11.602 7.295 1.748 -1.1051 1.6734 0.9685 +39270TIP3 H227874 11.512 7.272 1.628 0.3525 1.3255 -0.0802 +39271TIP3 OH227875 6.629 9.324 1.781 0.6651 0.6234 0.4610 +39271TIP3 H127876 6.692 9.338 1.852 1.5919 0.1057 -0.2360 +39271TIP3 H227877 6.664 9.375 1.708 0.1541 0.4935 0.1189 +39272TIP3 OH227878 4.925 3.764 3.966 0.1899 -0.5674 -0.5922 +39272TIP3 H127879 4.846 3.738 4.013 -0.9197 1.1882 -1.3954 +39272TIP3 H227880 4.970 3.823 4.027 -0.1250 -0.0229 -0.8852 +39273TIP3 OH227881 5.670 6.211 1.005 0.0041 -0.3039 0.2913 +39273TIP3 H127882 5.693 6.118 1.006 -1.2050 -0.6214 1.1945 +39273TIP3 H227883 5.588 6.216 1.056 -1.3847 0.8752 -1.8924 +39274TIP3 OH227884 0.333 4.948 22.105 0.6467 -0.0317 0.1501 +39274TIP3 H127885 0.417 4.918 22.139 0.4292 0.6307 1.3268 +39274TIP3 H227886 0.353 4.984 22.019 1.5133 -0.1928 0.2805 +39275TIP3 OH227887 11.478 1.990 21.244 -0.2204 -0.4878 0.3007 +39275TIP3 H127888 11.392 2.004 21.283 -0.8301 -1.5324 -0.6019 +39275TIP3 H227889 11.468 1.911 21.191 0.7925 0.3888 -1.2974 +39276TIP3 OH227890 6.925 4.373 2.381 0.4490 -0.0487 -0.1018 +39276TIP3 H127891 7.004 4.320 2.391 -0.3615 -1.2974 -0.0672 +39276TIP3 H227892 6.897 4.390 2.471 1.1509 1.1735 -0.0898 +39277TIP3 OH227893 10.706 6.066 2.188 0.4023 -0.2705 -0.5567 +39277TIP3 H127894 10.761 6.085 2.264 -1.2538 3.4804 -0.0493 +39277TIP3 H227895 10.647 6.142 2.182 -0.5446 -1.1063 -4.7113 +39278TIP3 OH227896 8.936 7.915 0.922 0.8476 -0.0495 0.2487 +39278TIP3 H127897 8.960 7.824 0.904 0.7793 -0.0749 0.2877 +39278TIP3 H227898 8.927 7.954 0.835 -2.9242 -1.0497 0.0068 +39279TIP3 OH227899 1.176 10.681 0.420 -0.5862 -0.2722 0.4653 +39279TIP3 H127900 1.141 10.592 0.424 -0.6126 -0.2307 1.5168 +39279TIP3 H227901 1.271 10.669 0.414 -0.6755 -0.3722 -1.2197 +39280TIP3 OH227902 6.426 9.761 0.400 -0.0659 -0.2338 -0.9460 +39280TIP3 H127903 6.336 9.762 0.432 -0.0806 0.9466 -0.9686 +39280TIP3 H227904 6.465 9.683 0.439 -1.0230 -0.6222 -0.7423 +39281TIP3 OH227905 4.251 6.821 22.105 0.2105 -0.2672 -0.0784 +39281TIP3 H127906 4.182 6.874 22.065 -1.2201 -1.6027 0.5288 +39281TIP3 H227907 4.303 6.789 22.031 -0.3446 0.0419 -0.6107 +39282TIP3 OH227908 1.784 11.546 18.928 0.3295 -0.4797 0.0868 +39282TIP3 H127909 1.758 11.635 18.905 -0.5565 -1.0749 -1.3699 +39282TIP3 H227910 1.702 11.504 18.954 0.5830 -1.1320 -0.1621 +39283TIP3 OH227911 3.440 11.037 21.321 -0.0125 -0.1740 0.4217 +39283TIP3 H127912 3.507 11.072 21.379 -0.2648 0.0540 0.5809 +39283TIP3 H227913 3.394 11.114 21.288 -0.4929 -0.3488 0.6774 +39284TIP3 OH227914 11.509 10.316 20.892 -0.1712 -0.5172 -0.3373 +39284TIP3 H127915 11.451 10.391 20.879 -0.3940 -0.5397 0.5042 +39284TIP3 H227916 11.596 10.349 20.871 -0.5187 -0.5898 -2.0126 +39285TIP3 OH227917 10.901 8.116 1.488 -0.2439 0.3843 0.1712 +39285TIP3 H127918 10.931 8.109 1.397 1.1075 -0.9947 0.7009 +39285TIP3 H227919 10.929 8.204 1.515 0.9363 0.1363 -0.1938 +39286TIP3 OH227920 2.369 4.606 21.398 -0.4626 -0.5667 0.1674 +39286TIP3 H127921 2.292 4.661 21.381 -0.1494 0.6928 2.3820 +39286TIP3 H227922 2.387 4.619 21.491 2.6423 -0.5760 -0.3333 +39287TIP3 OH227923 0.942 2.380 1.088 0.2038 -0.2705 -0.4650 +39287TIP3 H127924 0.953 2.412 1.177 1.0925 -2.0107 0.1082 +39287TIP3 H227925 0.848 2.383 1.073 0.2391 2.9850 -0.6909 +39288TIP3 OH227926 6.956 6.261 18.937 0.4837 0.3307 0.0919 +39288TIP3 H127927 6.972 6.275 19.030 -0.5951 -1.5546 0.6197 +39288TIP3 H227928 7.009 6.185 18.914 -0.6887 -0.3853 -0.3421 +39289TIP3 OH227929 1.216 3.379 19.097 0.5609 0.5171 -0.5924 +39289TIP3 H127930 1.157 3.346 19.165 -0.4602 0.6360 -1.4043 +39289TIP3 H227931 1.160 3.432 19.040 1.8156 2.2149 -0.3307 +39290TIP3 OH227932 4.562 4.241 0.287 0.1372 -0.1844 0.2226 +39290TIP3 H127933 4.581 4.185 0.212 -2.3395 1.7683 -2.0404 +39290TIP3 H227934 4.646 4.282 0.308 1.0728 -1.4562 -0.8360 +39291TIP3 OH227935 4.156 11.349 21.373 -0.0931 -0.6415 0.1313 +39291TIP3 H127936 4.096 11.360 21.299 -0.9423 0.0812 0.9064 +39291TIP3 H227937 4.204 11.269 21.353 2.2600 1.3209 -2.9862 +39292TIP3 OH227938 1.751 2.031 20.515 -0.9764 -0.4663 0.2953 +39292TIP3 H127939 1.656 2.037 20.514 -0.9738 0.4706 1.8917 +39292TIP3 H227940 1.774 2.027 20.608 0.6222 1.5844 0.0730 +39293TIP3 OH227941 1.652 10.490 0.100 -0.2824 -0.7418 0.6813 +39293TIP3 H127942 1.659 10.397 0.078 -0.4858 -0.5448 -0.2491 +39293TIP3 H227943 1.679 10.495 0.192 -0.2866 -1.7194 0.7430 +39294TIP3 OH227944 3.764 3.814 22.499 0.1864 -0.0650 0.7670 +39294TIP3 H127945 3.849 3.844 22.465 -0.8370 0.7664 -1.2887 +39294TIP3 H227946 3.712 3.894 22.507 -1.4400 -0.7918 -1.2988 +39295TIP3 OH227947 8.348 7.887 20.258 -0.2539 -0.3163 0.3077 +39295TIP3 H127948 8.359 7.880 20.163 -0.4016 1.7042 0.1104 +39295TIP3 H227949 8.258 7.858 20.274 -0.6427 0.5263 -0.3264 +39296TIP3 OH227950 6.238 7.507 1.067 0.4513 0.0181 -0.7199 +39296TIP3 H127951 6.144 7.517 1.054 0.3079 -2.5266 -2.4877 +39296TIP3 H227952 6.275 7.590 1.036 -1.1314 0.7274 -0.8281 +39297TIP3 OH227953 1.855 6.272 20.650 -0.6258 0.6372 -0.1756 +39297TIP3 H127954 1.853 6.301 20.742 -0.5590 2.7609 -0.7988 +39297TIP3 H227955 1.763 6.258 20.628 -0.5867 -0.7844 0.4465 +39298TIP3 OH227956 9.607 1.000 1.960 -0.4335 0.1159 -0.2376 +39298TIP3 H127957 9.656 1.058 2.018 -1.0536 1.0766 -0.6476 +39298TIP3 H227958 9.655 1.002 1.877 -0.0078 -0.6153 -0.0270 +39299TIP3 OH227959 0.802 6.383 1.211 -0.0578 -0.0591 0.3382 +39299TIP3 H127960 0.844 6.429 1.284 -0.9896 -0.3355 1.0610 +39299TIP3 H227961 0.804 6.291 1.237 0.1574 -0.2326 -0.2787 +39300TIP3 OH227962 3.428 9.683 19.235 -0.3051 -0.0925 -0.3991 +39300TIP3 H127963 3.445 9.671 19.141 0.9637 0.1526 -0.2199 +39300TIP3 H227964 3.416 9.777 19.245 0.0087 -0.0662 -0.2529 +39301TIP3 OH227965 6.482 6.503 3.212 -0.1664 -0.3132 -0.7192 +39301TIP3 H127966 6.520 6.444 3.147 -0.5118 -1.5857 0.1955 +39301TIP3 H227967 6.474 6.450 3.291 2.2141 1.7150 1.0556 +39302TIP3 OH227968 9.014 5.346 20.056 0.2395 -0.5150 -0.6705 +39302TIP3 H127969 9.013 5.433 20.017 -0.4229 0.1932 0.8651 +39302TIP3 H227970 9.059 5.358 20.140 0.2132 -1.6780 -0.4730 +39303TIP3 OH227971 7.900 9.217 18.287 -0.0999 -0.4840 -0.8605 +39303TIP3 H127972 7.899 9.299 18.337 -2.3326 -1.6370 1.2508 +39303TIP3 H227973 7.820 9.221 18.234 0.1362 -0.9985 -1.2534 +39304TIP3 OH227974 4.787 6.352 0.624 0.4998 0.6460 0.1156 +39304TIP3 H127975 4.781 6.270 0.575 0.5861 0.4942 0.3596 +39304TIP3 H227976 4.701 6.360 0.666 0.9948 -0.0903 1.3155 +39305TIP3 OH227977 4.635 3.882 19.971 -0.6456 -0.0359 0.3435 +39305TIP3 H127978 4.574 3.909 20.039 -2.0434 -0.3609 -0.7157 +39305TIP3 H227979 4.605 3.927 19.892 1.8421 1.5144 0.2016 +39306TIP3 OH227980 4.988 8.813 20.147 0.1614 0.1485 0.1204 +39306TIP3 H127981 4.936 8.826 20.226 -1.2594 1.6802 -0.9916 +39306TIP3 H227982 4.967 8.724 20.118 -0.7194 0.2301 0.4818 +39307TIP3 OH227983 6.238 0.433 20.593 -0.3968 -0.4432 -0.1752 +39307TIP3 H127984 6.314 0.489 20.612 -0.8678 0.6791 -1.4081 +39307TIP3 H227985 6.253 0.354 20.644 0.9778 0.2643 0.5835 +39308TIP3 OH227986 1.430 1.267 21.818 0.6721 0.5213 -0.1595 +39308TIP3 H127987 1.517 1.297 21.846 0.5673 -0.7336 1.7307 +39308TIP3 H227988 1.372 1.294 21.889 -0.3761 0.7123 -1.0698 +39309TIP3 OH227989 4.716 7.496 1.147 0.0485 0.0331 0.1822 +39309TIP3 H127990 4.663 7.455 1.079 -0.6800 -0.6988 1.1851 +39309TIP3 H227991 4.695 7.589 1.140 -0.4628 -0.1062 -0.2129 +39310TIP3 OH227992 8.953 5.777 22.132 -0.5080 -0.1514 -0.2550 +39310TIP3 H127993 8.870 5.804 22.171 0.1963 0.7070 0.7278 +39310TIP3 H227994 8.930 5.744 22.045 -2.1226 -1.9712 0.7909 +39311TIP3 OH227995 10.327 5.773 21.148 0.0610 0.1435 -0.0207 +39311TIP3 H127996 10.421 5.788 21.146 0.1173 -0.0798 -2.1282 +39311TIP3 H227997 10.296 5.819 21.225 1.9806 -0.3971 1.1328 +39312TIP3 OH227998 2.822 11.250 19.354 0.1924 -0.0051 -0.4315 +39312TIP3 H127999 2.803 11.171 19.304 -1.2822 -0.6140 0.9922 +39312TIP3 H228000 2.876 11.219 19.427 0.7530 0.5455 -0.6055 +39313TIP3 OH228001 3.586 0.396 2.641 -0.1151 -0.4751 0.6348 +39313TIP3 H128002 3.614 0.335 2.710 0.5169 -1.0770 -0.1354 +39313TIP3 H228003 3.581 0.481 2.685 -2.1919 -1.2267 2.0489 +39314TIP3 OH228004 4.498 9.125 3.567 0.4219 -0.7903 -0.6026 +39314TIP3 H128005 4.495 9.206 3.617 -1.1761 -1.1894 0.0365 +39314TIP3 H228006 4.581 9.084 3.591 0.5639 -0.0461 0.2183 +39315TIP3 OH228007 9.411 6.458 20.339 0.5752 -0.1188 1.0580 +39315TIP3 H128008 9.504 6.476 20.354 0.4825 -0.5792 2.3736 +39315TIP3 H228009 9.400 6.462 20.244 1.8438 0.3722 0.9143 +39316TIP3 OH228010 6.928 6.819 1.956 -0.1512 0.2166 0.0681 +39316TIP3 H128011 6.890 6.875 1.888 -1.3194 -0.2343 0.3228 +39316TIP3 H228012 6.960 6.880 2.022 0.6914 0.6502 -0.7116 +39317TIP3 OH228013 1.098 2.199 3.329 0.0048 0.4073 -0.7583 +39317TIP3 H128014 1.023 2.252 3.356 0.2847 0.1663 0.5178 +39317TIP3 H228015 1.157 2.199 3.404 -0.7152 -3.0543 -0.0290 +39318TIP3 OH228016 9.857 5.828 3.285 0.1123 0.2635 -0.5574 +39318TIP3 H128017 9.887 5.839 3.376 -0.7651 2.4251 -0.4589 +39318TIP3 H228018 9.909 5.755 3.251 1.2922 0.1491 1.3315 +39319TIP3 OH228019 5.996 10.381 19.806 -0.4707 -0.0049 0.2785 +39319TIP3 H128020 6.071 10.438 19.823 0.5415 -1.2584 0.2083 +39319TIP3 H228021 6.035 10.299 19.776 -1.8400 -0.9875 1.0648 +39320TIP3 OH228022 3.335 9.399 20.318 0.0256 0.0857 0.4629 +39320TIP3 H128023 3.301 9.379 20.231 1.5319 -1.6942 0.2345 +39320TIP3 H228024 3.419 9.441 20.301 -0.3242 1.0734 1.0716 +39321TIP3 OH228025 5.348 7.332 2.506 -0.0711 -0.8674 -0.6793 +39321TIP3 H128026 5.410 7.404 2.489 -0.2786 -0.5660 -0.1909 +39321TIP3 H228027 5.383 7.289 2.584 -1.2222 0.1879 0.4696 +39322TIP3 OH228028 0.152 4.659 21.414 -0.0226 0.2929 -0.1682 +39322TIP3 H128029 0.227 4.602 21.432 -0.6532 -0.0552 1.5350 +39322TIP3 H228030 0.137 4.650 21.320 1.5867 -0.2198 -0.4035 +39323TIP3 OH228031 10.973 9.746 1.472 -0.5794 0.1990 -0.3904 +39323TIP3 H128032 11.038 9.677 1.483 -0.3312 0.3090 -1.1036 +39323TIP3 H228033 11.001 9.793 1.394 -0.6097 1.2670 0.2255 +39324TIP3 OH228034 6.740 7.854 1.896 -0.4000 -0.2216 -0.2930 +39324TIP3 H128035 6.650 7.822 1.886 -0.9500 0.6732 1.4905 +39324TIP3 H228036 6.792 7.774 1.904 -1.1670 -0.7325 -0.2702 +39325TIP3 OH228037 10.407 10.300 2.083 -0.3073 0.0762 -0.0913 +39325TIP3 H128038 10.374 10.210 2.084 0.4074 -0.2212 -1.3374 +39325TIP3 H228039 10.377 10.338 2.166 0.0376 -1.5424 0.8085 +39326TIP3 OH228040 7.628 5.279 3.007 -0.3715 0.6050 -0.6999 +39326TIP3 H128041 7.595 5.360 3.046 -0.5654 0.1184 0.1847 +39326TIP3 H228042 7.722 5.292 3.001 -0.0651 0.0308 1.6673 +39327TIP3 OH228043 3.975 7.892 20.772 0.0292 -0.1438 -0.0338 +39327TIP3 H128044 3.957 7.986 20.779 -0.4254 -0.3004 1.0716 +39327TIP3 H228045 4.051 7.887 20.713 0.6154 0.9809 0.5827 +39328TIP3 OH228046 1.315 7.878 2.341 0.6657 -0.4810 -0.6720 +39328TIP3 H128047 1.304 7.790 2.379 2.8972 -1.2777 -1.6789 +39328TIP3 H228048 1.383 7.866 2.275 1.2558 2.0938 -0.6107 +39329TIP3 OH228049 3.859 0.066 20.251 -0.2486 -0.1187 -0.6740 +39329TIP3 H128050 3.875 0.084 20.343 1.0546 0.4870 -0.9932 +39329TIP3 H228051 3.770 0.030 20.248 -0.8176 1.0673 0.6637 +39330TIP3 OH228052 4.289 1.906 19.037 -0.2974 -0.1287 -0.1443 +39330TIP3 H128053 4.213 1.933 18.984 -0.9077 0.6910 1.0990 +39330TIP3 H228054 4.318 1.825 18.996 -2.5830 -1.1266 0.0309 +39331TIP3 OH228055 4.782 0.454 0.049 -0.1858 -0.2946 0.1229 +39331TIP3 H128056 4.791 0.545 0.023 -3.2335 0.2670 0.6777 +39331TIP3 H228057 4.858 0.438 0.106 0.0625 2.1177 0.5851 +39332TIP3 OH228058 3.574 6.272 19.840 -0.1239 -0.0821 -0.0522 +39332TIP3 H128059 3.665 6.242 19.831 -0.1856 -0.1916 -0.3097 +39332TIP3 H228060 3.548 6.242 19.927 -0.6990 -2.1754 -0.9001 +39333TIP3 OH228061 5.284 9.931 21.076 -0.2102 0.6912 0.0666 +39333TIP3 H128062 5.190 9.926 21.096 -0.6976 -2.0281 -2.3628 +39333TIP3 H228063 5.323 9.862 21.129 -0.4290 -1.5351 -2.4743 +39334TIP3 OH228064 10.406 8.936 3.400 -0.1452 0.0200 0.6639 +39334TIP3 H128065 10.353 8.996 3.452 -0.9024 0.2965 -0.3981 +39334TIP3 H228066 10.431 8.866 3.461 -0.5858 0.5867 1.5085 +39335TIP3 OH228067 1.295 0.077 2.464 0.8343 0.5393 0.3978 +39335TIP3 H128068 1.282 -0.015 2.440 -1.5531 0.8998 0.1094 +39335TIP3 H228069 1.299 0.123 2.381 0.9822 0.8211 0.5602 +39336TIP3 OH228070 6.990 11.204 20.946 0.3558 0.2468 0.2947 +39336TIP3 H128071 6.967 11.196 21.039 1.5538 0.3205 0.6079 +39336TIP3 H228072 6.906 11.199 20.901 -0.3450 1.1270 1.4358 +39337TIP3 OH228073 10.044 2.736 2.883 0.5888 0.2821 0.2441 +39337TIP3 H128074 9.960 2.692 2.896 -0.2849 1.7852 -0.0551 +39337TIP3 H228075 10.065 2.721 2.791 1.1502 -0.8897 0.5413 +39338TIP3 OH228076 9.119 6.697 20.198 -0.3267 0.3291 0.2230 +39338TIP3 H128077 9.211 6.679 20.220 0.1059 -0.2669 -1.8066 +39338TIP3 H228078 9.073 6.616 20.217 0.1275 -0.3406 -1.3276 +39339TIP3 OH228079 0.556 9.297 21.423 0.2232 0.2455 -0.0837 +39339TIP3 H128080 0.637 9.252 21.445 0.7179 1.0815 -0.1609 +39339TIP3 H228081 0.546 9.284 21.329 0.2207 0.0650 -0.0594 +39340TIP3 OH228082 2.278 6.098 19.881 0.4570 -0.0395 0.2812 +39340TIP3 H128083 2.351 6.119 19.940 0.3783 0.1802 0.3018 +39340TIP3 H228084 2.200 6.103 19.937 0.3774 0.2149 0.1492 +39341TIP3 OH228085 5.304 3.344 21.614 -0.5627 0.8432 0.4845 +39341TIP3 H128086 5.211 3.353 21.638 -0.3611 1.3547 1.0890 +39341TIP3 H228087 5.309 3.258 21.571 -1.0316 0.1079 1.8298 +39342TIP3 OH228088 0.834 5.254 20.987 0.3754 0.1350 -0.2961 +39342TIP3 H128089 0.768 5.221 21.048 0.1002 1.1727 -0.0225 +39342TIP3 H228090 0.791 5.250 20.901 -0.0216 0.7331 -0.1285 +39343TIP3 OH228091 3.081 1.139 0.728 -0.6306 0.7201 0.4716 +39343TIP3 H128092 3.088 1.141 0.633 -1.7491 -1.0775 0.2947 +39343TIP3 H228093 2.987 1.132 0.745 -0.3418 -1.2575 1.5659 +39344TIP3 OH228094 1.966 7.163 2.367 0.2219 0.0595 0.1322 +39344TIP3 H128095 1.948 7.248 2.327 0.2799 -0.3339 -0.7566 +39344TIP3 H228096 2.056 7.143 2.342 -0.2618 -0.9224 -0.9437 +39345TIP3 OH228097 6.617 7.919 22.185 -0.4468 0.1012 0.0893 +39345TIP3 H128098 6.542 7.961 22.143 1.2369 1.6647 -1.4832 +39345TIP3 H228099 6.682 7.988 22.194 0.8927 -1.2397 1.2875 +39346TIP3 OH228100 5.082 2.425 0.308 0.0851 -0.1787 0.0605 +39346TIP3 H128101 5.049 2.427 0.218 1.0775 -2.0954 -0.4024 +39346TIP3 H228102 5.157 2.483 0.308 -0.9712 1.2432 0.1549 +39347TIP3 OH228103 8.373 10.520 20.755 -0.6651 0.1559 -0.2787 +39347TIP3 H128104 8.278 10.531 20.750 -0.7223 -0.6845 -1.3496 +39347TIP3 H228105 8.406 10.606 20.784 -1.7608 0.3505 0.4460 +39348TIP3 OH228106 6.147 0.784 1.939 0.2361 -0.4466 -0.1437 +39348TIP3 H128107 6.185 0.696 1.946 0.2601 -0.3099 2.0045 +39348TIP3 H228108 6.171 0.813 1.850 2.9256 -1.3922 0.1681 +39349TIP3 OH228109 3.335 8.715 18.592 -0.3632 -0.3935 0.1557 +39349TIP3 H128110 3.312 8.625 18.573 -0.5845 -0.2960 -0.0422 +39349TIP3 H228111 3.417 8.709 18.641 -0.3497 -0.6981 0.0957 +39350TIP3 OH228112 1.411 7.001 19.137 -0.0722 0.3092 0.8085 +39350TIP3 H128113 1.384 6.963 19.054 1.5281 -1.0477 0.8618 +39350TIP3 H228114 1.354 7.077 19.148 0.5119 1.2851 -2.1333 +39351TIP3 OH228115 7.277 9.314 2.575 -0.4950 -0.3916 -0.3646 +39351TIP3 H128116 7.339 9.338 2.507 -0.0910 -0.6723 -0.0957 +39351TIP3 H228117 7.230 9.395 2.594 1.2477 0.3805 0.9410 +39352TIP3 OH228118 2.751 6.677 20.045 -0.5566 -0.0362 0.3239 +39352TIP3 H128119 2.831 6.650 20.001 -0.8022 0.3280 -0.3654 +39352TIP3 H228120 2.696 6.599 20.046 -0.0606 -0.3803 1.1100 +39353TIP3 OH228121 2.292 4.210 20.993 0.2909 0.1849 0.0765 +39353TIP3 H128122 2.259 4.173 21.074 2.1837 -0.8891 0.4136 +39353TIP3 H228123 2.222 4.197 20.930 -1.0340 0.6296 1.4135 +39354TIP3 OH228124 2.752 4.244 21.741 -0.2707 -0.5222 0.3396 +39354TIP3 H128125 2.741 4.315 21.679 0.1561 0.7096 1.6283 +39354TIP3 H228126 2.667 4.201 21.744 -1.0273 0.9428 0.7347 +39355TIP3 OH228127 9.479 10.168 0.666 0.2999 0.5767 0.5317 +39355TIP3 H128128 9.550 10.150 0.728 0.4758 -1.0102 -0.0882 +39355TIP3 H228129 9.522 10.178 0.582 0.0217 2.3620 0.5579 +39356TIP3 OH228130 1.647 9.938 1.311 0.4077 0.8455 -0.5731 +39356TIP3 H128131 1.656 9.984 1.227 0.2685 1.6463 -0.1670 +39356TIP3 H228132 1.674 10.003 1.377 -3.9617 2.0277 0.4070 +39357TIP3 OH228133 0.375 10.808 0.481 -0.0589 -0.4137 0.2084 +39357TIP3 H128134 0.423 10.800 0.563 -0.0582 0.1782 0.2734 +39357TIP3 H228135 0.414 10.884 0.437 -1.3711 0.5217 0.5766 +39358TIP3 OH228136 8.411 8.111 20.380 0.1295 -0.3432 0.2541 +39358TIP3 H128137 8.409 8.020 20.351 -1.9160 -0.3814 0.3521 +39358TIP3 H228138 8.337 8.151 20.335 -0.1612 0.8004 1.6870 +39359TIP3 OH228139 8.788 8.642 3.822 0.0341 -0.1588 0.9678 +39359TIP3 H128140 8.829 8.719 3.782 0.6240 -0.4918 0.9263 +39359TIP3 H228141 8.709 8.627 3.770 0.6007 -0.3629 0.1534 +39360TIP3 OH228142 3.074 5.620 2.970 0.2046 0.1141 -0.1435 +39360TIP3 H128143 3.141 5.617 3.038 1.4647 1.2545 -1.2805 +39360TIP3 H228144 3.059 5.528 2.948 1.2200 -0.1800 0.2985 +39361TIP3 OH228145 3.777 7.845 0.203 0.0071 0.9637 0.6125 +39361TIP3 H128146 3.866 7.811 0.217 0.0184 0.4252 -0.6323 +39361TIP3 H228147 3.720 7.783 0.249 0.0168 -0.9246 -1.7396 +39362TIP3 OH228148 0.155 10.124 21.329 -0.0429 -0.3161 0.0027 +39362TIP3 H128149 0.204 10.087 21.256 -2.0356 0.7479 -2.0382 +39362TIP3 H228150 0.067 10.087 21.319 -1.3458 2.5871 -0.4351 +39363TIP3 OH228151 0.270 4.406 18.989 0.1404 -0.5431 0.5855 +39363TIP3 H128152 0.333 4.475 18.969 1.9367 -1.9293 1.0818 +39363TIP3 H228153 0.240 4.425 19.078 1.1912 -0.7629 1.0065 +39364TIP3 OH228154 11.197 3.188 3.431 -0.0356 0.0677 -0.4399 +39364TIP3 H128155 11.178 3.099 3.403 0.0485 0.1550 -0.7892 +39364TIP3 H228156 11.142 3.243 3.375 -0.1132 0.2330 -0.2027 +39365TIP3 OH228157 5.695 7.150 20.524 -0.7641 0.0760 0.8651 +39365TIP3 H128158 5.699 7.207 20.447 2.1856 -0.9413 0.1325 +39365TIP3 H228159 5.666 7.066 20.490 -0.3642 -0.1289 1.0231 +39366TIP3 OH228160 1.758 8.189 19.771 -0.3884 0.6386 -0.0293 +39366TIP3 H128161 1.799 8.145 19.696 -1.0596 0.3646 -0.2526 +39366TIP3 H228162 1.826 8.245 19.807 0.1073 0.3588 -0.5191 +39367TIP3 OH228163 9.811 1.152 21.198 -0.1842 -0.2689 -0.0117 +39367TIP3 H128164 9.777 1.221 21.141 0.1078 0.4640 0.6820 +39367TIP3 H228165 9.762 1.162 21.279 0.0327 -0.7182 0.1753 +39368TIP3 OH228166 4.679 6.064 19.772 -1.0588 -0.0881 0.4559 +39368TIP3 H128167 4.752 6.094 19.717 -0.8173 -1.4549 0.0027 +39368TIP3 H228168 4.604 6.115 19.741 -0.5722 0.3731 0.0165 +39369TIP3 OH228169 3.561 11.413 0.096 -0.2889 0.1422 -0.1028 +39369TIP3 H128170 3.538 11.489 0.042 1.0606 -0.4627 -1.5989 +39369TIP3 H228171 3.645 11.436 0.135 -0.1537 -0.3375 -0.1008 +39370TIP3 OH228172 3.078 3.953 19.658 -0.1126 -0.4380 -0.4329 +39370TIP3 H128173 3.065 4.040 19.621 0.8949 0.5285 1.3727 +39370TIP3 H228174 3.019 3.949 19.733 -0.4162 -1.4515 -0.7095 +39371TIP3 OH228175 6.063 0.556 1.134 -0.5328 -0.3351 0.1162 +39371TIP3 H128176 6.123 0.484 1.113 -0.6908 -0.6503 0.7191 +39371TIP3 H228177 6.121 0.628 1.159 -0.3997 -0.6262 0.6589 +39372TIP3 OH228178 6.878 4.369 21.831 -0.3737 0.3623 -0.6876 +39372TIP3 H128179 6.880 4.310 21.755 -1.7483 -0.8027 0.1428 +39372TIP3 H228180 6.829 4.321 21.897 2.6250 0.3870 1.7875 +39373TIP3 OH228181 10.873 3.140 1.464 -0.3735 0.3573 0.1182 +39373TIP3 H128182 10.912 3.165 1.380 0.0047 -2.7033 -0.7366 +39373TIP3 H228183 10.948 3.129 1.523 -0.4357 0.1200 0.1529 +39374TIP3 OH228184 2.613 10.360 20.600 0.1317 -0.1841 0.5927 +39374TIP3 H128185 2.545 10.336 20.662 1.5150 1.7523 3.0439 +39374TIP3 H228186 2.570 10.422 20.540 -0.9754 -1.3327 0.1513 +39375TIP3 OH228187 6.794 7.552 19.075 -0.3950 -0.7598 -0.0666 +39375TIP3 H128188 6.729 7.574 19.009 0.8350 -1.5973 -1.6291 +39375TIP3 H228189 6.785 7.621 19.141 -1.3154 0.4280 -1.3657 +39376TIP3 OH228190 2.515 4.848 22.059 0.2820 0.1610 0.0613 +39376TIP3 H128191 2.562 4.853 22.142 1.1023 -2.2007 -0.1953 +39376TIP3 H228192 2.423 4.837 22.083 0.3302 0.8844 0.6072 +39377TIP3 OH228193 4.036 0.643 22.228 0.2879 -0.0629 0.1102 +39377TIP3 H128194 3.976 0.583 22.184 0.4792 -1.2893 1.4599 +39377TIP3 H228195 4.025 0.625 22.321 1.0442 1.3578 0.5118 +39378TIP3 OH228196 6.797 9.261 1.509 -0.5574 -0.3367 -0.1438 +39378TIP3 H128197 6.747 9.208 1.447 -2.2215 -1.2799 1.9000 +39378TIP3 H228198 6.848 9.198 1.559 0.1114 0.3240 0.0200 +39379TIP3 OH228199 7.476 1.435 21.535 0.7719 0.1945 -0.4644 +39379TIP3 H128200 7.422 1.406 21.462 1.1695 -0.2680 -0.5814 +39379TIP3 H228201 7.451 1.379 21.608 1.0276 0.0434 -0.4936 +39380TIP3 OH228202 2.936 7.509 2.447 -0.1111 -0.0675 -0.1433 +39380TIP3 H128203 2.879 7.579 2.414 0.3012 -0.1162 -0.9996 +39380TIP3 H228204 3.018 7.553 2.468 -0.3045 -0.0735 0.6509 +39381TIP3 OH228205 11.083 0.397 22.076 -0.0415 -0.1703 0.3520 +39381TIP3 H128206 11.123 0.392 22.163 0.6758 0.4925 0.0759 +39381TIP3 H228207 11.155 0.418 22.017 -0.4436 -1.0254 -0.4802 +39382TIP3 OH228208 8.272 9.779 22.418 0.1439 0.3654 0.1332 +39382TIP3 H128209 8.329 9.727 22.474 1.3877 1.1064 -0.4097 +39382TIP3 H228210 8.286 9.869 22.445 0.6425 0.7197 -1.2424 +39383TIP3 OH228211 3.384 7.127 1.477 0.0081 0.3508 -0.1722 +39383TIP3 H128212 3.340 7.130 1.562 1.6963 -0.0437 0.7555 +39383TIP3 H228213 3.448 7.199 1.481 0.2579 0.1869 -1.0206 +39384TIP3 OH228214 3.461 2.968 1.166 -0.1800 -0.3539 0.9156 +39384TIP3 H128215 3.472 3.051 1.120 2.0263 0.1464 2.2278 +39384TIP3 H228216 3.540 2.918 1.145 -1.9442 -2.6726 -0.7607 +39385TIP3 OH228217 7.595 7.518 22.013 -0.2998 0.5542 -0.1910 +39385TIP3 H128218 7.668 7.481 22.063 0.6930 1.3547 -1.0071 +39385TIP3 H228219 7.528 7.536 22.079 -0.1883 -1.1435 0.4404 +39386TIP3 OH228220 9.921 9.706 21.613 -0.4188 -0.0085 0.8252 +39386TIP3 H128221 9.971 9.718 21.533 -0.2547 -4.2110 0.0633 +39386TIP3 H228222 9.982 9.728 21.683 -0.2260 2.6849 -0.0949 +39387TIP3 OH228223 0.236 4.186 18.772 -0.3802 -0.5420 0.1352 +39387TIP3 H128224 0.325 4.220 18.764 0.3770 -2.3026 0.5965 +39387TIP3 H228225 0.183 4.247 18.722 0.9241 1.1146 0.6768 +39388TIP3 OH228226 2.325 10.030 2.586 0.0209 -0.2846 -0.3615 +39388TIP3 H128227 2.230 10.033 2.583 -0.0100 0.1749 0.6826 +39388TIP3 H228228 2.353 10.054 2.498 -0.8090 1.2907 -0.2244 +39389TIP3 OH228229 5.970 5.881 0.195 0.2131 0.2011 0.2100 +39389TIP3 H128230 6.008 5.869 0.282 -0.5821 1.2943 0.7335 +39389TIP3 H228231 6.030 5.942 0.152 0.1991 0.2499 0.2598 +39390TIP3 OH228232 9.682 0.230 1.634 0.0992 0.1899 0.0280 +39390TIP3 H128233 9.766 0.238 1.680 -0.4368 0.3963 0.9947 +39390TIP3 H228234 9.673 0.137 1.616 0.3232 0.1052 0.3468 +39391TIP3 OH228235 10.549 7.978 19.256 0.2789 -0.2862 -0.2251 +39391TIP3 H128236 10.499 8.030 19.319 0.6539 1.2605 -1.1473 +39391TIP3 H228237 10.589 8.043 19.199 0.4474 -1.6252 -1.6864 +39392TIP3 OH228238 11.075 7.631 3.250 -0.4362 0.1233 -0.5737 +39392TIP3 H128239 11.105 7.722 3.243 -1.1535 0.3494 -0.9547 +39392TIP3 H228240 11.128 7.583 3.186 -2.5108 0.9838 -3.1335 +39393TIP3 OH228241 4.855 9.014 2.308 0.4117 -0.4144 0.5290 +39393TIP3 H128242 4.905 8.957 2.250 0.9223 -0.7145 1.2424 +39393TIP3 H228243 4.816 9.079 2.250 -1.6977 -2.4946 -0.5958 +39394TIP3 OH228244 1.222 4.425 19.003 -0.2319 0.2064 -0.1818 +39394TIP3 H128245 1.204 4.480 19.079 1.6968 0.8305 -0.1335 +39394TIP3 H228246 1.178 4.342 19.023 0.3971 0.2879 1.7299 +39395TIP3 OH228247 9.291 9.066 3.235 -0.4212 0.2799 0.5884 +39395TIP3 H128248 9.318 9.018 3.313 -0.8965 -0.1006 0.5226 +39395TIP3 H228249 9.214 9.019 3.204 0.5252 -0.3839 -0.8662 +39396TIP3 OH228250 11.328 9.260 0.196 -0.0747 -0.3059 0.1195 +39396TIP3 H128251 11.296 9.218 0.116 2.2324 0.5023 -1.3094 +39396TIP3 H228252 11.406 9.210 0.219 -0.0132 0.2575 1.1626 +39397TIP3 OH228253 1.634 8.534 19.227 0.4307 -0.0979 -0.4908 +39397TIP3 H128254 1.583 8.607 19.262 0.0959 0.6891 -2.4995 +39397TIP3 H228255 1.579 8.496 19.158 2.0784 0.0910 -1.9706 +39398TIP3 OH228256 2.522 8.863 2.548 -0.3870 0.3381 -0.2685 +39398TIP3 H128257 2.547 8.771 2.554 0.2542 0.4181 -1.4072 +39398TIP3 H228258 2.487 8.873 2.459 -0.0980 1.2652 -0.2898 +39399TIP3 OH228259 8.035 5.518 20.872 0.3042 0.3516 1.0840 +39399TIP3 H128260 8.002 5.596 20.915 -0.0353 0.7022 0.2265 +39399TIP3 H228261 7.985 5.513 20.790 0.7982 -0.3819 0.8110 +39400TIP3 OH228262 9.050 8.136 20.290 0.0985 -0.0903 0.0524 +39400TIP3 H128263 9.097 8.209 20.248 1.2553 -2.1042 -2.3913 +39400TIP3 H228264 8.962 8.139 20.252 0.8576 -1.3213 -1.9423 +39401TIP3 OH228265 6.844 7.362 21.511 0.5571 0.2951 -0.2414 +39401TIP3 H128266 6.760 7.349 21.554 1.7017 1.6074 2.6482 +39401TIP3 H228267 6.836 7.447 21.467 -0.1352 -0.3782 -1.4783 +39402TIP3 OH228268 4.940 7.595 21.555 -0.1503 0.3137 -0.2665 +39402TIP3 H128269 4.893 7.512 21.559 1.8747 -0.8452 2.3454 +39402TIP3 H228270 4.979 7.597 21.467 -0.5363 -1.3329 -0.4950 +39403TIP3 OH228271 6.177 2.721 2.054 0.1937 -0.4585 0.2970 +39403TIP3 H128272 6.184 2.645 1.996 -0.9558 1.0011 -1.8673 +39403TIP3 H228273 6.246 2.708 2.118 2.1869 -1.7274 -1.9478 +39404TIP3 OH228274 1.036 7.614 19.512 0.1832 -0.8542 0.0904 +39404TIP3 H128275 1.009 7.534 19.467 -1.9100 0.0337 -0.3841 +39404TIP3 H228276 1.103 7.651 19.455 0.1302 -1.5473 -0.4422 +39405TIP3 OH228277 7.115 6.873 19.602 0.3113 -0.5191 -0.5179 +39405TIP3 H128278 7.163 6.790 19.605 0.0090 -0.6949 -0.5351 +39405TIP3 H228279 7.092 6.884 19.509 -0.9389 -1.1625 -0.3094 +39406TIP3 OH228280 1.371 9.434 0.497 -0.3967 0.3470 0.2349 +39406TIP3 H128281 1.338 9.418 0.409 1.8884 -2.2835 -0.2695 +39406TIP3 H228282 1.373 9.348 0.539 1.7752 0.9894 1.6310 +39407TIP3 OH228283 11.137 8.706 0.896 0.2629 0.5917 -0.0509 +39407TIP3 H128284 11.164 8.639 0.834 -0.3121 -1.2479 1.5898 +39407TIP3 H228285 11.210 8.768 0.899 0.9097 -0.0702 -1.4370 +39408TIP3 OH228286 1.777 5.070 0.150 -0.6991 0.6697 -0.6029 +39408TIP3 H128287 1.723 5.112 0.083 -1.1920 0.6688 -0.2120 +39408TIP3 H228288 1.798 5.141 0.211 1.3183 1.1075 -1.7169 +39409TIP3 OH228289 7.912 11.566 21.503 0.3137 0.3491 -0.1638 +39409TIP3 H128290 7.969 11.491 21.485 1.9925 1.6000 -0.3576 +39409TIP3 H228291 7.913 11.574 21.599 -0.0519 -0.0155 -0.1310 +39410TIP3 OH228292 7.430 3.526 0.177 -0.1575 -0.1098 0.1726 +39410TIP3 H128293 7.443 3.467 0.252 -0.7292 -0.5497 -0.0720 +39410TIP3 H228294 7.431 3.469 0.101 2.0018 0.5029 -0.3356 +39411TIP3 OH228295 4.346 10.093 19.301 0.0739 0.5232 0.5287 +39411TIP3 H128296 4.281 10.026 19.322 -0.1694 0.7771 0.6040 +39411TIP3 H228297 4.319 10.170 19.352 -1.0269 1.4180 -1.2875 +39412TIP3 OH228298 0.115 10.620 19.254 -0.4412 -0.3917 0.3613 +39412TIP3 H128299 0.113 10.534 19.212 -0.7644 -0.6611 0.9033 +39412TIP3 H228300 0.098 10.601 19.347 1.7628 0.0088 0.9106 +39413TIP3 OH228301 5.635 9.427 20.619 0.0777 0.3134 0.1616 +39413TIP3 H128302 5.600 9.476 20.545 0.3182 -0.0104 -0.1698 +39413TIP3 H228303 5.673 9.348 20.580 0.0310 0.0467 0.6488 +39414TIP3 OH228304 1.512 8.005 22.070 -0.0587 0.3427 0.1336 +39414TIP3 H128305 1.597 8.048 22.060 -0.5856 1.4461 0.2972 +39414TIP3 H228306 1.525 7.918 22.031 0.8378 0.8839 -0.8299 +39415TIP3 OH228307 1.245 3.125 2.403 -0.2734 0.4643 -0.7886 +39415TIP3 H128308 1.289 3.108 2.320 0.0915 -0.3270 -0.4462 +39415TIP3 H228309 1.262 3.047 2.456 -0.3713 1.0141 0.0858 +39416TIP3 OH228310 3.907 6.363 21.301 -0.1286 -0.2730 -0.7087 +39416TIP3 H128311 3.880 6.312 21.225 2.3657 -2.0644 -0.5451 +39416TIP3 H228312 3.907 6.299 21.373 -0.2881 0.8410 0.3130 +39417TIP3 OH228313 2.426 11.468 18.188 -0.9792 0.6844 0.5420 +39417TIP3 H128314 2.415 11.552 18.232 2.1547 1.1760 0.5592 +39417TIP3 H228315 2.516 11.468 18.157 -1.0916 -2.4060 -0.1093 +39418TIP3 OH228316 10.034 5.617 0.354 -0.9497 -0.1568 -0.5550 +39418TIP3 H128317 9.981 5.695 0.335 -1.4435 -0.6779 -1.4146 +39418TIP3 H228318 9.994 5.578 0.431 0.4531 1.4423 1.0790 +39419TIP3 OH228319 9.741 2.877 3.716 -0.4351 -0.2683 -0.7495 +39419TIP3 H128320 9.675 2.849 3.779 0.4589 -0.4772 0.1236 +39419TIP3 H228321 9.810 2.917 3.770 -1.3758 3.1561 -1.8708 +39420TIP3 OH228322 2.865 10.824 20.152 0.4380 -0.0139 -0.0033 +39420TIP3 H128323 2.830 10.736 20.170 -0.2789 0.3463 0.4077 +39420TIP3 H228324 2.900 10.853 20.237 1.1989 -0.1272 -0.2704 +39421TIP3 OH228325 9.917 6.358 1.955 -0.2098 -0.6679 0.2525 +39421TIP3 H128326 9.829 6.340 1.989 -0.4768 0.1864 0.0314 +39421TIP3 H228327 9.920 6.313 1.871 -1.2209 1.0704 -0.7605 +39422TIP3 OH228328 11.054 5.069 20.832 0.0462 0.7283 0.0401 +39422TIP3 H128329 11.003 5.023 20.900 -0.5615 0.2053 -0.7578 +39422TIP3 H228330 11.114 5.002 20.799 -0.5792 0.6039 -0.8621 +39423TIP3 OH228331 3.962 8.216 20.310 -0.5880 0.0424 0.5103 +39423TIP3 H128332 3.928 8.216 20.221 0.2371 0.0096 0.1814 +39423TIP3 H228333 4.043 8.164 20.304 -0.6579 -0.1741 1.3276 +39424TIP3 OH228334 8.481 1.081 0.855 0.5089 0.1967 0.3089 +39424TIP3 H128335 8.409 1.049 0.911 -1.9538 1.6990 -1.7686 +39424TIP3 H228336 8.510 1.162 0.897 0.6070 -0.1218 0.8644 +39425TIP3 OH228337 3.483 2.766 21.479 -0.6096 0.1974 -0.5698 +39425TIP3 H128338 3.444 2.750 21.393 -1.3719 1.1876 -0.4227 +39425TIP3 H228339 3.423 2.724 21.540 0.0294 -0.6679 -0.5122 +39426TIP3 OH228340 9.730 9.842 19.409 -0.0697 -0.2109 0.5137 +39426TIP3 H128341 9.641 9.813 19.391 0.0008 -0.5870 0.7844 +39426TIP3 H228342 9.765 9.867 19.323 -0.4772 0.0579 0.4252 +39427TIP3 OH228343 0.272 9.040 21.434 -0.2769 -0.2328 0.3866 +39427TIP3 H128344 0.220 8.961 21.444 -0.0710 -0.5928 -1.1559 +39427TIP3 H228345 0.321 9.027 21.353 -0.0774 1.3849 0.2107 +39428TIP3 OH228346 3.231 1.809 22.347 0.8703 0.0752 0.3116 +39428TIP3 H128347 3.190 1.749 22.284 0.5492 1.6603 -1.0729 +39428TIP3 H228348 3.283 1.753 22.403 -0.5990 -1.6671 0.0390 +39429TIP3 OH228349 0.664 7.344 19.634 -0.0117 0.4657 0.4960 +39429TIP3 H128350 0.610 7.287 19.580 2.2777 0.4346 -1.9846 +39429TIP3 H228351 0.620 7.429 19.631 1.0499 1.0857 -3.4846 +39430TIP3 OH228352 3.236 1.918 3.133 -0.5089 0.1168 0.4267 +39430TIP3 H128353 3.295 1.881 3.199 -0.9200 2.3411 2.1554 +39430TIP3 H228354 3.154 1.935 3.181 -0.7373 2.0563 -0.5429 +39431TIP3 OH228355 3.506 11.358 18.591 1.2931 -0.6339 -0.0225 +39431TIP3 H128356 3.507 11.344 18.497 0.6717 -0.7843 -0.0150 +39431TIP3 H228357 3.413 11.374 18.612 1.5600 0.4732 0.4057 +39432TIP3 OH228358 11.089 9.774 21.945 -0.1167 -0.7182 -0.7754 +39432TIP3 H128359 11.005 9.809 21.913 -0.3612 0.2262 0.8172 +39432TIP3 H228360 11.147 9.779 21.869 -0.5788 1.7568 -1.0491 +39433TIP3 OH228361 2.144 7.457 19.030 -0.2534 0.3009 0.0215 +39433TIP3 H128362 2.164 7.374 19.073 -2.2479 -0.1790 0.1313 +39433TIP3 H228363 2.085 7.432 18.958 -2.1155 1.7450 0.9810 +39434TIP3 OH228364 10.004 0.332 1.422 -0.2297 -0.0179 -0.1526 +39434TIP3 H128365 9.916 0.295 1.415 -0.0996 -0.3043 -0.2873 +39434TIP3 H228366 10.062 0.256 1.418 0.2015 0.3562 -3.1142 +39435TIP3 OH228367 2.034 3.284 19.369 0.0346 0.0471 -0.4539 +39435TIP3 H128368 2.006 3.209 19.316 0.3965 -1.1303 0.9706 +39435TIP3 H228369 2.129 3.271 19.380 -0.1147 -0.0264 0.8867 +39436TIP3 OH228370 10.750 4.178 0.166 -0.2391 -0.3302 -0.2360 +39436TIP3 H128371 10.703 4.103 0.131 -3.0197 0.4752 1.4340 +39436TIP3 H228372 10.800 4.143 0.240 0.0487 -0.8127 -0.6488 +39437TIP3 OH228373 2.518 6.832 19.944 -0.0256 -0.5796 -0.0247 +39437TIP3 H128374 2.581 6.767 19.974 0.6222 0.1332 0.1931 +39437TIP3 H228375 2.530 6.835 19.849 1.1686 0.4450 0.1385 +39438TIP3 OH228376 1.238 11.482 1.546 -0.0656 0.4685 -0.6260 +39438TIP3 H128377 1.308 11.449 1.490 0.9607 1.0090 0.2976 +39438TIP3 H228378 1.167 11.505 1.486 1.5738 2.5275 -1.8856 +39439TIP3 OH228379 7.114 8.740 4.050 -0.3135 0.5266 -0.1251 +39439TIP3 H128380 7.171 8.813 4.025 0.2860 0.4867 1.0792 +39439TIP3 H228381 7.128 8.674 3.983 2.4235 -0.2066 1.0638 +39440TIP3 OH228382 3.107 3.004 20.178 0.1027 0.0291 0.5822 +39440TIP3 H128383 3.172 3.071 20.196 -0.8005 1.3443 -0.8797 +39440TIP3 H228384 3.147 2.948 20.111 -0.1506 0.6500 -0.0892 +39441TIP3 OH228385 4.016 10.897 2.379 0.8856 0.0680 0.1939 +39441TIP3 H128386 4.089 10.889 2.318 0.6464 0.3825 -0.1375 +39441TIP3 H228387 3.954 10.830 2.351 0.0870 1.2039 -0.8945 +39442TIP3 OH228388 9.975 1.418 1.654 -0.5348 0.1828 -0.2965 +39442TIP3 H128389 10.063 1.394 1.626 -0.6681 1.5770 -2.0486 +39442TIP3 H228390 9.988 1.459 1.739 0.6737 1.3816 -1.0240 +39443TIP3 OH228391 8.893 10.856 0.696 -0.6663 0.2773 -0.4205 +39443TIP3 H128392 8.809 10.900 0.709 -0.8709 -0.6412 1.7699 +39443TIP3 H228393 8.869 10.771 0.658 -0.4544 1.0251 -2.3618 +39444TIP3 OH228394 7.651 2.398 0.826 0.3207 0.0643 0.1522 +39444TIP3 H128395 7.597 2.328 0.789 -0.8107 0.3395 1.2517 +39444TIP3 H228396 7.696 2.357 0.900 -0.6944 0.6018 1.0806 +39445TIP3 OH228397 8.733 9.305 0.243 0.0947 -0.2373 -0.0066 +39445TIP3 H128398 8.746 9.394 0.210 1.9971 -0.5725 -0.2576 +39445TIP3 H228399 8.718 9.252 0.165 -2.6468 0.0470 0.2355 +39446TIP3 OH228400 5.200 9.837 21.926 0.1878 0.5020 -0.4507 +39446TIP3 H128401 5.117 9.868 21.891 -0.3867 -0.0261 0.4181 +39446TIP3 H228402 5.212 9.887 22.007 -0.1085 -0.5882 0.2827 +39447TIP3 OH228403 0.490 5.374 1.625 -0.3859 0.1578 0.6967 +39447TIP3 H128404 0.535 5.317 1.562 -1.9514 0.0829 -0.4105 +39447TIP3 H228405 0.545 5.371 1.703 2.1759 0.9996 -0.9169 +39448TIP3 OH228406 2.263 9.191 22.478 -0.0056 -0.7071 -0.5286 +39448TIP3 H128407 2.198 9.258 22.454 -0.3826 -0.9642 -0.2471 +39448TIP3 H228408 2.347 9.235 22.469 -0.2746 -0.0119 0.2204 +39449TIP3 OH228409 11.041 4.647 0.015 -0.4835 -0.6419 -0.7353 +39449TIP3 H128410 11.107 4.595 -0.031 -0.7320 -1.1853 -0.4746 +39449TIP3 H228411 10.998 4.586 0.074 -1.2704 -0.3032 -0.9480 +39450TIP3 OH228412 3.452 5.191 1.644 0.6149 0.1520 0.4771 +39450TIP3 H128413 3.444 5.123 1.711 0.7381 0.7460 1.1133 +39450TIP3 H228414 3.534 5.170 1.598 1.7225 0.9695 1.9799 +39451TIP3 OH228415 7.186 11.363 19.491 -0.0645 0.2825 0.5651 +39451TIP3 H128416 7.120 11.428 19.467 -1.1727 -1.5861 -1.8599 +39451TIP3 H228417 7.141 11.305 19.553 -0.9031 -1.1658 -1.3158 +39452TIP3 OH228418 6.663 9.915 19.603 0.6533 0.1394 -0.4408 +39452TIP3 H128419 6.725 9.880 19.667 1.2486 -0.2834 -1.2259 +39452TIP3 H228420 6.584 9.934 19.653 1.2928 0.3417 0.5175 +39453TIP3 OH228421 3.141 10.911 20.506 0.4968 0.2066 0.0919 +39453TIP3 H128422 3.215 10.906 20.446 0.1402 -1.5043 -0.2489 +39453TIP3 H228423 3.175 10.878 20.589 0.7336 1.6949 0.6276 +39454TIP3 OH228424 0.027 2.307 20.342 0.2594 -0.0330 -0.2634 +39454TIP3 H128425 0.070 2.228 20.309 -0.4106 -0.2149 -0.7061 +39454TIP3 H228426 0.100 2.365 20.366 0.7717 -0.9990 0.6219 +39455TIP3 OH228427 4.238 5.421 20.933 -0.4261 0.1548 -0.0107 +39455TIP3 H128428 4.284 5.378 20.861 -2.9473 -2.8198 -0.0630 +39455TIP3 H228429 4.226 5.511 20.904 0.2954 -0.4758 -2.4791 +39456TIP3 OH228430 6.945 9.794 0.420 0.2434 -0.5066 -0.3206 +39456TIP3 H128431 6.977 9.708 0.394 -1.0119 -0.8529 -0.7926 +39456TIP3 H228432 6.858 9.801 0.379 0.1620 0.8206 0.0278 +39457TIP3 OH228433 3.987 5.175 19.725 -0.6131 0.2954 -0.1487 +39457TIP3 H128434 4.079 5.185 19.698 -0.2346 1.3625 1.3627 +39457TIP3 H228435 3.945 5.132 19.651 1.2443 -0.8379 -0.6227 +39458TIP3 OH228436 10.990 9.288 1.310 0.1424 0.2043 0.5545 +39458TIP3 H128437 10.990 9.378 1.278 0.0672 -0.3728 -1.2065 +39458TIP3 H228438 11.077 9.255 1.288 -0.8910 -1.1361 -2.0287 +39459TIP3 OH228439 4.590 7.010 20.668 0.4316 0.0222 0.1622 +39459TIP3 H128440 4.640 6.929 20.681 -1.1835 -0.8439 1.5331 +39459TIP3 H228441 4.652 7.071 20.630 2.3243 -1.2043 1.1079 +39460TIP3 OH228442 2.657 8.361 1.781 -0.1551 0.2184 -0.4679 +39460TIP3 H128443 2.595 8.386 1.849 -1.9749 -1.0553 -1.5788 +39460TIP3 H228444 2.615 8.387 1.699 -0.2937 -2.6478 -1.4003 +39461TIP3 OH228445 0.158 9.439 18.971 -1.1052 -0.6492 -0.0707 +39461TIP3 H128446 0.090 9.461 18.907 -1.1378 -0.0659 0.1503 +39461TIP3 H228447 0.166 9.519 19.024 0.9031 -0.1115 -1.1066 +39462TIP3 OH228448 8.457 1.003 2.277 -0.2016 -0.2537 -0.6449 +39462TIP3 H128449 8.491 1.092 2.281 -0.0600 -0.3168 -0.3799 +39462TIP3 H228450 8.452 0.975 2.369 -1.0238 -0.2265 -0.6746 +39463TIP3 OH228451 2.703 2.237 20.345 0.1010 -0.7292 -0.3911 +39463TIP3 H128452 2.752 2.185 20.410 0.2988 -0.7026 -0.5217 +39463TIP3 H228453 2.634 2.177 20.316 1.4694 -1.6173 -1.9549 +39464TIP3 OH228454 2.251 6.735 22.449 0.2854 0.4855 -0.4105 +39464TIP3 H128455 2.317 6.752 22.517 -0.5864 -0.1218 0.6147 +39464TIP3 H228456 2.243 6.819 22.403 -0.6450 1.5993 1.6331 +39465TIP3 OH228457 3.842 4.759 21.075 -0.0712 0.9634 -0.3179 +39465TIP3 H128458 3.849 4.739 20.981 0.0181 -1.4660 0.1352 +39465TIP3 H228459 3.771 4.703 21.106 1.3497 0.0234 1.4550 +39466TIP3 OH228460 2.954 8.607 20.668 -0.3344 -0.3474 -0.7208 +39466TIP3 H128461 2.957 8.599 20.764 1.1097 1.4194 -0.5669 +39466TIP3 H228462 2.875 8.658 20.651 -1.5098 -2.0570 -0.6453 +39467TIP3 OH228463 8.437 5.923 1.729 -1.0967 -0.0959 0.6245 +39467TIP3 H128464 8.506 5.907 1.794 -1.4573 0.3604 1.1227 +39467TIP3 H228465 8.358 5.935 1.781 -1.4289 0.0684 0.0827 +39468TIP3 OH228466 2.359 0.134 19.033 0.1320 0.4941 0.0432 +39468TIP3 H128467 2.362 0.149 18.938 -2.4504 -0.0713 -0.2025 +39468TIP3 H228468 2.439 0.086 19.052 0.3903 0.0001 -1.9965 +39469TIP3 OH228469 2.549 5.881 0.541 -0.5817 -0.3103 -0.3021 +39469TIP3 H128470 2.516 5.849 0.456 1.8315 1.4719 -2.0456 +39469TIP3 H228471 2.489 5.843 0.605 -2.0671 -2.3982 -2.7141 +39470TIP3 OH228472 5.284 5.382 21.038 0.0604 -0.2071 -0.3762 +39470TIP3 H128473 5.375 5.360 21.056 -0.4098 -1.2762 0.8700 +39470TIP3 H228474 5.257 5.435 21.113 -0.6311 -0.8151 -0.1795 +39471TIP3 OH228475 8.947 9.926 19.800 0.3013 0.0876 -0.0409 +39471TIP3 H128476 8.923 10.012 19.766 -0.1144 -0.4218 -1.0580 +39471TIP3 H228477 9.005 9.946 19.874 -0.1597 1.2436 0.0376 +39472TIP3 OH228478 10.743 6.786 3.524 0.1469 -0.4015 -0.5980 +39472TIP3 H128479 10.737 6.704 3.573 -0.1933 0.0725 0.1709 +39472TIP3 H228480 10.675 6.842 3.562 1.0717 0.6105 -0.3837 +39473TIP3 OH228481 2.461 4.032 3.378 -0.2308 0.3806 -0.4130 +39473TIP3 H128482 2.451 3.944 3.415 0.9039 0.4702 0.1263 +39473TIP3 H228483 2.540 4.026 3.324 -0.5326 0.8932 -0.9212 +39474TIP3 OH228484 5.788 10.673 21.062 -0.0155 -0.6277 -0.2811 +39474TIP3 H128485 5.755 10.715 21.142 1.6425 -1.1257 0.7006 +39474TIP3 H228486 5.806 10.583 21.089 -2.1119 -1.6554 -1.9810 +39475TIP3 OH228487 4.389 7.633 1.221 -0.4726 -0.0371 0.0347 +39475TIP3 H128488 4.421 7.574 1.153 0.4401 -0.8961 1.1655 +39475TIP3 H228489 4.343 7.702 1.173 1.3200 0.1415 -1.5646 +39476TIP3 OH228490 7.466 7.328 2.136 0.0274 0.6798 -0.1433 +39476TIP3 H128491 7.547 7.376 2.150 1.0673 -0.8017 -0.8014 +39476TIP3 H228492 7.419 7.379 2.070 -0.3288 2.3598 1.3343 +39477TIP3 OH228493 4.753 7.655 21.859 0.8306 0.3467 -0.5033 +39477TIP3 H128494 4.803 7.612 21.928 2.0196 0.5284 -1.2258 +39477TIP3 H228495 4.715 7.584 21.808 0.7903 0.1992 -0.2672 +39478TIP3 OH228496 3.618 1.849 2.161 0.2813 -0.4420 0.2096 +39478TIP3 H128497 3.607 1.938 2.195 -0.2954 -0.4104 -0.0548 +39478TIP3 H228498 3.708 1.826 2.185 0.6126 0.3992 -0.1615 +39479TIP3 OH228499 10.122 10.379 19.298 -0.0422 0.2877 -0.0348 +39479TIP3 H128500 10.134 10.428 19.380 -1.6033 2.5805 -1.0810 +39479TIP3 H228501 10.034 10.343 19.305 0.1536 -0.2556 -0.3451 +39480TIP3 OH228502 5.021 0.675 19.742 0.7844 0.3715 0.5398 +39480TIP3 H128503 5.057 0.673 19.653 -0.4522 -0.8523 0.0242 +39480TIP3 H228504 4.947 0.736 19.736 0.1006 -0.4431 0.4526 +39481TIP3 OH228505 1.239 5.283 2.340 -0.7441 -0.6265 0.3142 +39481TIP3 H128506 1.246 5.371 2.375 -2.0351 -0.5707 0.4804 +39481TIP3 H228507 1.159 5.248 2.378 -0.5184 -1.6988 -0.1427 +39482TIP3 OH228508 1.095 2.004 1.791 0.4822 -0.5783 0.6278 +39482TIP3 H128509 1.131 1.938 1.732 0.3543 1.1793 -1.5418 +39482TIP3 H228510 1.152 2.081 1.779 -1.7394 1.0579 -0.1271 +39483TIP3 OH228511 4.590 11.237 20.724 0.3580 0.5326 -0.8639 +39483TIP3 H128512 4.652 11.303 20.693 0.0650 0.8052 -0.8650 +39483TIP3 H228513 4.540 11.281 20.792 1.3939 -0.2225 0.4442 +39484TIP3 OH228514 10.392 10.840 20.848 -0.3242 0.1968 0.0865 +39484TIP3 H128515 10.315 10.889 20.878 -1.4635 -1.1065 -0.5902 +39484TIP3 H228516 10.361 10.750 20.838 1.1753 -0.2750 -0.6563 +39485TIP3 OH228517 4.279 10.205 20.500 0.0574 -0.2738 -0.9262 +39485TIP3 H128518 4.303 10.281 20.447 0.8577 0.2783 0.1876 +39485TIP3 H228519 4.202 10.169 20.457 -1.6062 2.3693 -0.3703 +39486TIP3 OH228520 5.578 0.713 21.514 -0.4041 -0.6974 0.4519 +39486TIP3 H128521 5.592 0.799 21.554 -0.1771 0.2447 -1.5632 +39486TIP3 H228522 5.482 0.706 21.506 -0.5406 -1.4672 2.2682 +39487TIP3 OH228523 9.257 3.954 20.673 0.0108 -0.3944 -0.4137 +39487TIP3 H128524 9.318 3.925 20.741 -0.1880 -1.3137 -0.6190 +39487TIP3 H228525 9.184 3.993 20.722 0.4982 0.2092 -0.1536 +39488TIP3 OH228526 6.620 10.569 1.136 1.1072 -0.0811 -0.2667 +39488TIP3 H128527 6.700 10.518 1.150 1.8015 0.9782 -0.2788 +39488TIP3 H228528 6.612 10.574 1.041 0.0594 -1.6281 -0.2974 +39489TIP3 OH228529 3.655 9.232 19.736 -0.6661 -0.3014 0.1006 +39489TIP3 H128530 3.580 9.198 19.687 -0.8164 1.3428 -0.8689 +39489TIP3 H228531 3.726 9.237 19.673 -0.7333 1.4158 0.1044 +39490TIP3 OH228532 6.791 0.186 21.960 0.7838 0.2920 0.7922 +39490TIP3 H128533 6.817 0.261 21.907 1.7765 0.0429 0.8915 +39490TIP3 H228534 6.784 0.114 21.898 -2.9230 0.9649 0.2118 +39491TIP3 OH228535 10.400 2.214 0.930 0.0559 -0.9864 -0.2096 +39491TIP3 H128536 10.430 2.151 0.864 -0.2491 -0.6781 -0.6534 +39491TIP3 H228537 10.432 2.180 1.013 2.0895 -0.3897 -0.7020 +39492TIP3 OH228538 6.271 10.010 2.885 0.4224 -0.1023 -0.1515 +39492TIP3 H128539 6.285 9.922 2.920 -1.7185 0.1207 1.4292 +39492TIP3 H228540 6.334 10.065 2.932 1.3389 -0.6635 -0.6980 +39493TIP3 OH228541 5.538 4.197 20.481 0.0121 0.2684 -0.0699 +39493TIP3 H128542 5.496 4.268 20.432 -0.4550 0.5815 0.7653 +39493TIP3 H228543 5.478 4.123 20.473 0.2311 0.1303 -0.4714 +39494TIP3 OH228544 11.226 8.571 19.245 -0.3816 0.5620 0.0854 +39494TIP3 H128545 11.201 8.539 19.332 1.4481 0.8460 0.7580 +39494TIP3 H228546 11.288 8.506 19.213 1.2136 1.9411 0.2763 +39495TIP3 OH228547 6.162 2.369 19.463 -0.0679 0.6666 0.0145 +39495TIP3 H128548 6.126 2.337 19.380 0.2491 2.3518 -0.8091 +39495TIP3 H228549 6.167 2.464 19.452 0.9289 0.8274 1.5970 +39496TIP3 OH228550 4.777 1.560 19.502 0.0883 0.1152 0.5554 +39496TIP3 H128551 4.791 1.493 19.568 0.2582 0.9788 1.4297 +39496TIP3 H228552 4.749 1.513 19.424 0.7071 -1.0005 0.9930 +39497TIP3 OH228553 9.867 9.750 22.515 0.5147 -0.0261 -0.0048 +39497TIP3 H128554 9.954 9.787 22.501 0.3485 0.6326 0.6168 +39497TIP3 H228555 9.879 9.655 22.505 0.9807 0.1633 -1.4708 +39498TIP3 OH228556 6.629 6.870 18.512 -0.2396 -0.8867 0.8225 +39498TIP3 H128557 6.655 6.779 18.499 0.9391 -0.5797 0.9369 +39498TIP3 H228558 6.616 6.905 18.424 2.8781 -0.1896 0.5230 +39499TIP3 OH228559 5.978 6.087 4.299 -0.1498 -0.9757 0.6091 +39499TIP3 H128560 6.013 6.095 4.387 0.2724 1.9552 0.2806 +39499TIP3 H228561 5.919 6.162 4.289 0.4351 -0.7441 -1.8315 +39500TIP3 OH228562 11.004 7.316 2.124 0.1529 0.0695 0.1723 +39500TIP3 H128563 11.056 7.389 2.158 0.0909 -0.6725 2.0061 +39500TIP3 H228564 10.949 7.290 2.198 -0.0732 -1.6122 -0.5473 +39501TIP3 OH228565 6.111 5.860 1.401 0.0547 -0.2569 -0.2077 +39501TIP3 H128566 6.135 5.883 1.311 0.3129 -0.9479 -0.3202 +39501TIP3 H228567 6.195 5.844 1.444 -0.1445 -3.1184 -0.7208 +39502TIP3 OH228568 -0.021 10.794 21.711 -0.2719 -0.0899 -0.2308 +39502TIP3 H128569 0.038 10.783 21.785 -2.0506 0.5504 1.3652 +39502TIP3 H228570 0.022 10.857 21.654 0.8984 -0.2005 0.5070 +39503TIP3 OH228571 5.535 11.213 2.503 0.3102 0.2040 -0.3040 +39503TIP3 H128572 5.630 11.215 2.520 0.1505 -0.0903 0.7121 +39503TIP3 H228573 5.525 11.150 2.432 0.7111 -1.4185 1.0035 +39504TIP3 OH228574 3.534 5.048 20.799 -0.1422 0.4714 0.7162 +39504TIP3 H128575 3.482 4.978 20.759 1.7346 -1.6549 1.7881 +39504TIP3 H228576 3.622 5.037 20.762 0.2811 2.1016 1.1406 +39505TIP3 OH228577 7.087 1.743 0.680 0.5339 0.1372 -0.5396 +39505TIP3 H128578 7.134 1.766 0.761 1.4348 -1.1995 -0.6479 +39505TIP3 H228579 7.018 1.809 0.672 -1.3001 -1.1831 2.7146 +39506TIP3 OH228580 1.818 8.576 21.272 0.6290 0.1854 -0.3766 +39506TIP3 H128581 1.743 8.573 21.213 -0.8359 -0.7961 1.4180 +39506TIP3 H228582 1.844 8.485 21.283 -0.6187 0.0457 2.1832 +39507TIP3 OH228583 5.908 8.094 20.865 0.0811 0.7103 -0.0445 +39507TIP3 H128584 5.813 8.099 20.862 0.1004 1.3074 0.1941 +39507TIP3 H228585 5.927 8.005 20.894 -0.4303 0.8857 0.8563 +39508TIP3 OH228586 5.265 7.544 20.947 0.2665 -0.0523 0.3057 +39508TIP3 H128587 5.172 7.563 20.951 0.1685 -0.7003 2.1516 +39508TIP3 H228588 5.297 7.560 21.036 1.8917 0.0001 -0.2354 +39509TIP3 OH228589 6.874 9.803 20.293 -0.4185 0.5217 -0.4223 +39509TIP3 H128590 6.960 9.840 20.271 1.1062 -2.6336 -0.3465 +39509TIP3 H228591 6.889 9.756 20.374 -2.1899 -0.3247 -0.5476 +39510TIP3 OH228592 0.811 8.481 1.447 0.4729 0.4407 -0.7546 +39510TIP3 H128593 0.873 8.488 1.519 0.2793 -0.1673 -0.5162 +39510TIP3 H228594 0.761 8.563 1.449 -1.6902 -0.7848 1.8598 +39511TIP3 OH228595 10.432 8.582 1.159 0.2678 0.0536 -0.6633 +39511TIP3 H128596 10.438 8.508 1.220 0.0415 -0.6766 -1.5138 +39511TIP3 H228597 10.464 8.657 1.210 0.6031 -0.6398 0.1776 +39512TIP3 OH228598 1.470 7.148 0.035 -0.9399 0.2183 1.0460 +39512TIP3 H128599 1.526 7.201 0.092 1.8513 -2.1360 0.7173 +39512TIP3 H228600 1.518 7.144 -0.048 -2.2896 -0.7813 0.2853 +39513TIP3 OH228601 2.457 8.946 20.553 -0.0027 0.0561 -0.2998 +39513TIP3 H128602 2.515 9.014 20.518 -1.7372 0.9821 -1.4704 +39513TIP3 H228603 2.505 8.911 20.628 2.6140 -0.0643 -1.8805 +39514TIP3 OH228604 5.190 8.366 1.029 0.0348 -0.0525 0.4525 +39514TIP3 H128605 5.170 8.430 1.097 -0.9119 -0.2553 0.3815 +39514TIP3 H228606 5.176 8.281 1.071 -1.9591 -0.1896 -0.3297 +39515TIP3 OH228607 7.635 3.742 20.293 0.0144 0.5355 -0.5353 +39515TIP3 H128608 7.552 3.787 20.305 -0.2398 0.8404 -2.9873 +39515TIP3 H228609 7.611 3.650 20.281 0.1204 0.4590 -0.1553 +39516TIP3 OH228610 3.757 5.693 0.379 0.2249 0.1362 -0.3317 +39516TIP3 H128611 3.832 5.694 0.320 -0.6707 0.0433 -1.4961 +39516TIP3 H228612 3.742 5.786 0.399 0.1655 0.2156 -0.7330 +39517TIP3 OH228613 10.685 2.471 0.509 -0.3699 0.0318 0.4209 +39517TIP3 H128614 10.688 2.555 0.555 -1.0695 -1.1858 2.8817 +39517TIP3 H228615 10.593 2.445 0.511 -0.3785 -0.2719 -1.4358 +39518TIP3 OH228616 6.342 4.763 0.493 -0.1974 -0.8185 -0.3360 +39518TIP3 H128617 6.320 4.837 0.436 0.2911 -0.9136 -0.6574 +39518TIP3 H228618 6.283 4.772 0.568 0.0873 0.0993 -0.2053 +39519TIP3 OH228619 8.058 1.597 20.091 0.3678 0.0936 -0.4538 +39519TIP3 H128620 8.064 1.567 20.182 -0.3995 2.2999 0.4230 +39519TIP3 H228621 8.130 1.554 20.046 1.7952 0.1737 1.5977 +39520TIP3 OH228622 8.890 10.008 3.356 0.0083 -0.3785 -0.1226 +39520TIP3 H128623 8.862 9.929 3.404 0.2497 1.4198 3.3264 +39520TIP3 H228624 8.982 9.993 3.337 -0.2228 -1.3629 -0.5128 +39521TIP3 OH228625 0.091 11.084 19.551 0.4105 0.0988 -0.3590 +39521TIP3 H128626 0.050 11.145 19.613 0.1144 -0.2541 -0.2089 +39521TIP3 H228627 0.030 11.079 19.478 -0.5352 -1.5165 0.4766 +39522TIP3 OH228628 3.274 6.191 21.709 0.4882 0.1466 0.2694 +39522TIP3 H128629 3.268 6.128 21.637 0.7666 -0.3875 0.7000 +39522TIP3 H228630 3.361 6.230 21.700 0.5943 -0.0532 0.4200 +39523TIP3 OH228631 5.674 3.510 21.677 0.1261 0.0088 -0.7169 +39523TIP3 H128632 5.586 3.546 21.667 -0.1649 -0.1652 0.9306 +39523TIP3 H228633 5.702 3.540 21.764 1.4991 -0.3625 -1.0122 +39524TIP3 OH228634 7.303 2.863 2.139 0.5127 0.5610 -0.8263 +39524TIP3 H128635 7.340 2.841 2.053 1.9028 0.1654 -0.1606 +39524TIP3 H228636 7.334 2.953 2.155 -0.8276 1.1258 -1.2822 +39525TIP3 OH228637 3.212 6.048 3.575 0.0289 0.3087 -0.0864 +39525TIP3 H128638 3.228 6.001 3.494 1.4408 0.2987 0.1788 +39525TIP3 H228639 3.184 5.981 3.637 -0.0136 0.1555 -0.2722 +39526TIP3 OH228640 4.193 7.678 2.078 0.2606 -0.0296 0.7871 +39526TIP3 H128641 4.151 7.761 2.055 2.7286 1.3689 1.0373 +39526TIP3 H228642 4.272 7.675 2.025 1.0668 -1.4233 1.9921 +39527TIP3 OH228643 8.412 0.312 1.758 -0.5745 -0.5478 -0.2387 +39527TIP3 H128644 8.400 0.302 1.663 1.3606 -0.9242 -0.4780 +39527TIP3 H228645 8.362 0.239 1.795 -1.5392 -0.2683 -0.9475 +39528TIP3 OH228646 8.679 9.824 21.020 0.1678 0.2695 0.4941 +39528TIP3 H128647 8.622 9.841 20.945 -0.7747 1.1504 1.3795 +39528TIP3 H228648 8.746 9.891 21.015 0.2974 0.1222 0.2543 +39529TIP3 OH228649 4.027 5.746 19.170 0.0921 0.1085 0.1258 +39529TIP3 H128650 4.024 5.785 19.083 1.0359 0.8378 0.3971 +39529TIP3 H228651 4.027 5.822 19.229 2.1200 -0.2580 0.6751 +39530TIP3 OH228652 7.151 0.804 2.810 0.0854 0.2623 -0.1015 +39530TIP3 H128653 7.087 0.744 2.850 0.1167 0.3762 0.1196 +39530TIP3 H228654 7.155 0.776 2.718 1.1791 -1.0306 0.2979 +39531TIP3 OH228655 0.319 9.257 20.817 0.4545 -0.0075 -0.2162 +39531TIP3 H128656 0.327 9.247 20.722 0.6053 -0.8737 -0.1288 +39531TIP3 H228657 0.249 9.196 20.842 -0.3104 0.9899 0.1100 +39532TIP3 OH228658 2.580 9.020 1.081 -0.8047 -0.2933 -0.0049 +39532TIP3 H128659 2.486 9.037 1.073 -0.6753 0.2829 -0.4069 +39532TIP3 H228660 2.621 9.101 1.052 -0.1643 -0.9280 -0.9182 +39533TIP3 OH228661 2.732 7.908 20.471 -0.2852 0.6020 0.3546 +39533TIP3 H128662 2.708 7.896 20.379 -0.6832 1.4594 0.3372 +39533TIP3 H228663 2.717 7.822 20.511 -1.4376 0.5761 -0.0942 +39534TIP3 OH228664 8.534 5.374 19.604 -0.6512 -0.3157 -0.5594 +39534TIP3 H128665 8.505 5.289 19.639 -0.2988 0.4757 1.8438 +39534TIP3 H228666 8.613 5.394 19.654 -0.4609 1.2185 -1.4346 +39535TIP3 OH228667 6.163 9.717 0.438 0.0233 -0.0954 0.1561 +39535TIP3 H128668 6.130 9.702 0.527 1.5616 -0.5346 0.6821 +39535TIP3 H228669 6.118 9.652 0.384 -1.3906 0.5794 0.4738 +39536TIP3 OH228670 4.726 0.132 1.459 -0.1799 0.1800 -0.1907 +39536TIP3 H128671 4.760 0.213 1.421 0.5452 -0.1675 -0.2850 +39536TIP3 H228672 4.643 0.158 1.500 -1.2229 0.4749 -2.3894 +39537TIP3 OH228673 3.191 6.235 21.079 -0.1767 -0.0434 0.0554 +39537TIP3 H128674 3.127 6.239 21.008 -1.3104 -0.8809 0.9876 +39537TIP3 H228675 3.225 6.146 21.076 -0.1592 -0.0554 0.4812 +39538TIP3 OH228676 10.273 7.328 19.600 -0.5241 -0.7454 -0.6112 +39538TIP3 H128677 10.255 7.419 19.625 -3.4869 -1.5650 0.5899 +39538TIP3 H228678 10.345 7.335 19.537 0.7961 2.2390 0.9822 +39539TIP3 OH228679 0.377 6.408 19.672 0.5755 -0.0193 0.3249 +39539TIP3 H128680 0.294 6.423 19.718 0.7413 -2.4008 1.6040 +39539TIP3 H228681 0.390 6.313 19.679 2.7262 0.1168 -1.0796 +39540TIP3 OH228682 6.889 0.679 18.983 0.3911 -0.2968 0.1356 +39540TIP3 H128683 6.941 0.759 18.975 2.4614 -1.5188 0.8644 +39540TIP3 H228684 6.918 0.624 18.910 2.2250 -2.0897 2.1141 +39541TIP3 OH228685 2.524 11.017 17.863 0.0544 0.4110 -0.4571 +39541TIP3 H128686 2.470 10.943 17.837 0.2295 -0.7352 2.1186 +39541TIP3 H228687 2.462 11.083 17.894 -0.0960 -1.1751 3.1862 +39542TIP3 OH228688 7.897 8.271 19.945 0.1160 0.3040 0.0329 +39542TIP3 H128689 7.880 8.365 19.956 -1.4819 0.1140 -0.4781 +39542TIP3 H228690 7.935 8.244 20.029 0.8674 1.4520 0.0824 +39543TIP3 OH228691 9.391 8.832 1.089 -0.0966 0.1141 0.0954 +39543TIP3 H128692 9.436 8.895 1.145 -0.5773 0.4608 0.0995 +39543TIP3 H228693 9.443 8.830 1.009 1.4981 -1.5624 1.1094 +39544TIP3 OH228694 4.561 5.482 0.862 -0.1452 -0.6611 0.0049 +39544TIP3 H128695 4.543 5.483 0.956 -1.7533 -0.2808 -0.2797 +39544TIP3 H228696 4.495 5.422 0.826 -0.8394 0.7150 -1.0985 +39545TIP3 OH228697 8.799 10.614 3.641 0.3784 -0.3013 -0.2338 +39545TIP3 H128698 8.749 10.558 3.700 0.8762 -1.8375 -1.1964 +39545TIP3 H228699 8.859 10.662 3.698 0.7054 -1.5859 0.5499 +39546TIP3 OH228700 2.479 0.711 21.135 0.1397 0.2608 1.0660 +39546TIP3 H128701 2.452 0.652 21.205 1.5710 -1.1152 0.5250 +39546TIP3 H228702 2.543 0.769 21.176 0.6266 -0.2417 1.0406 +39547TIP3 OH228703 2.937 2.075 19.353 0.2269 0.3202 -0.3476 +39547TIP3 H128704 2.956 2.104 19.443 -0.5524 1.1254 -0.4272 +39547TIP3 H228705 2.934 1.980 19.359 -0.3566 0.3864 0.5971 +39548TIP3 OH228706 6.942 3.175 -0.029 -0.4347 0.0949 0.1529 +39548TIP3 H128707 6.882 3.154 0.042 1.4512 1.1248 2.1352 +39548TIP3 H228708 7.029 3.161 0.007 0.6544 -1.9253 -2.7913 +39549TIP3 OH228709 10.903 7.112 2.774 -0.3290 0.0047 -0.5730 +39549TIP3 H128710 10.819 7.123 2.819 -0.4000 -1.0389 -0.4353 +39549TIP3 H228711 10.882 7.062 2.695 0.3195 -1.3077 0.0525 +39550TIP3 OH228712 4.872 7.902 3.477 0.0454 -0.3131 -0.4581 +39550TIP3 H128713 4.914 7.986 3.497 1.1284 -0.6867 -1.0948 +39550TIP3 H228714 4.939 7.852 3.431 -0.4252 -1.7186 0.3255 +39551TIP3 OH228715 9.411 5.946 1.843 -0.2614 0.1169 -0.0349 +39551TIP3 H128716 9.337 5.902 1.801 -1.8532 1.0051 1.7240 +39551TIP3 H228717 9.388 5.949 1.936 1.3015 1.7506 0.3538 +39552TIP3 OH228718 9.889 7.793 0.154 -0.3060 -0.0308 0.1317 +39552TIP3 H128719 9.965 7.793 0.211 -1.8353 0.2082 2.2928 +39552TIP3 H228720 9.925 7.800 0.065 2.1294 0.5787 1.0961 +39553TIP3 OH228721 4.534 10.555 22.390 -0.3354 -0.4515 0.0261 +39553TIP3 H128722 4.474 10.515 22.327 -1.9433 1.3021 0.3489 +39553TIP3 H228723 4.524 10.649 22.377 0.8318 -0.0687 1.5149 +39554TIP3 OH228724 3.480 7.942 21.868 0.3584 0.0024 -0.1013 +39554TIP3 H128725 3.516 7.860 21.835 -1.0819 0.0997 -2.1010 +39554TIP3 H228726 3.549 7.979 21.923 1.6684 -1.7260 -0.5140 +39555TIP3 OH228727 4.099 6.073 21.226 0.3165 0.1423 -0.5142 +39555TIP3 H128728 4.118 6.007 21.292 1.4965 -1.2840 -2.1834 +39555TIP3 H228729 4.017 6.043 21.185 0.7433 -0.2163 -1.1323 +39556TIP3 OH228730 4.557 6.951 3.194 0.1694 -0.2972 -0.0359 +39556TIP3 H128731 4.577 6.858 3.187 2.5728 0.1020 0.5142 +39556TIP3 H228732 4.568 6.985 3.105 0.1517 -0.3792 -0.0696 +39557TIP3 OH228733 7.796 0.345 2.742 -0.3334 -0.6451 0.3771 +39557TIP3 H128734 7.775 0.384 2.827 -0.8121 1.5590 -0.6801 +39557TIP3 H228735 7.712 0.345 2.695 0.0832 -1.0836 -0.3866 +39558TIP3 OH228736 10.613 6.567 2.800 -0.3698 0.7513 -0.3443 +39558TIP3 H128737 10.647 6.585 2.888 -1.0377 1.5727 -0.2326 +39558TIP3 H228738 10.526 6.609 2.800 -0.9037 -0.3322 -0.9793 +39559TIP3 OH228739 0.719 1.962 0.910 0.3385 -0.2182 -0.0588 +39559TIP3 H128740 0.713 1.919 0.825 0.7070 1.7625 -1.1583 +39559TIP3 H228741 0.767 2.044 0.892 -1.0788 1.0897 1.7183 +39560TIP3 OH228742 3.863 3.968 22.179 0.3722 -0.6084 -0.5951 +39560TIP3 H128743 3.840 4.058 22.156 0.3130 -0.7686 -1.1689 +39560TIP3 H228744 3.788 3.916 22.151 -0.5484 -0.6075 1.6575 +39561TIP3 OH228745 0.376 11.432 1.985 -0.3482 -0.2959 -0.0511 +39561TIP3 H128746 0.456 11.406 1.939 0.1691 0.8037 0.1969 +39561TIP3 H228747 0.373 11.528 1.977 -0.2416 -0.0485 2.1678 +39562TIP3 OH228748 5.921 6.832 22.215 0.4924 -0.3031 0.6288 +39562TIP3 H128749 5.919 6.769 22.143 -0.1691 -0.6178 0.9258 +39562TIP3 H228750 5.961 6.910 22.176 -0.7635 -0.1232 -0.3708 +39563TIP3 OH228751 8.759 2.763 22.484 0.4245 0.0125 -0.0367 +39563TIP3 H128752 8.720 2.688 22.528 0.5756 0.0771 0.2139 +39563TIP3 H228753 8.839 2.781 22.534 0.5267 0.1731 -0.2547 +39564TIP3 OH228754 7.167 7.818 1.314 0.6538 0.1296 -0.0122 +39564TIP3 H128755 7.194 7.800 1.224 2.5933 -1.7070 0.8552 +39564TIP3 H228756 7.138 7.734 1.348 -2.7422 1.2716 0.3573 +39565TIP3 OH228757 7.522 10.225 1.063 0.1224 0.0898 -0.8310 +39565TIP3 H128758 7.543 10.132 1.075 -1.7370 -0.3661 -0.7482 +39565TIP3 H228759 7.440 10.225 1.013 0.0071 1.6876 -0.7078 +39566TIP3 OH228760 0.349 9.610 2.839 -0.0571 0.2067 -0.1419 +39566TIP3 H128761 0.343 9.533 2.781 -0.4970 -0.4454 0.7395 +39566TIP3 H228762 0.268 9.658 2.823 -0.4386 -0.2721 0.3392 +39567TIP3 OH228763 5.314 2.748 20.833 0.4597 -0.1147 -0.5360 +39567TIP3 H128764 5.395 2.749 20.885 -0.1726 2.6120 0.5180 +39567TIP3 H228765 5.245 2.734 20.897 -0.0866 -0.1902 -1.1340 +39568TIP3 OH228766 0.412 8.870 22.135 0.1885 0.6024 -0.7444 +39568TIP3 H128767 0.468 8.936 22.094 0.5457 0.2865 -0.7695 +39568TIP3 H228768 0.465 8.836 22.208 0.2762 -0.1270 -1.1338 +39569TIP3 OH228769 2.909 7.979 0.069 -0.2984 0.1789 -0.0090 +39569TIP3 H128770 2.928 8.069 0.041 -0.0063 0.3436 0.6932 +39569TIP3 H228771 2.914 7.982 0.165 -0.8975 -0.4519 0.0501 +39570TIP3 OH228772 10.130 9.794 22.469 -0.0332 0.5505 -0.0734 +39570TIP3 H128773 10.163 9.759 22.387 -1.0364 -3.2036 0.9334 +39570TIP3 H228774 10.200 9.853 22.500 1.6214 -0.1576 -2.2174 +39571TIP3 OH228775 0.297 7.083 0.283 0.3083 -0.1278 0.0101 +39571TIP3 H128776 0.228 7.121 0.228 -1.2488 -1.6268 0.8277 +39571TIP3 H228777 0.315 6.998 0.243 2.0044 0.3781 -0.3997 +39572TIP3 OH228778 9.738 6.587 19.697 0.1533 0.7704 0.3769 +39572TIP3 H128779 9.773 6.532 19.628 -1.4988 1.2758 -0.9314 +39572TIP3 H228780 9.758 6.540 19.778 0.3745 -0.8243 -0.5734 +39573TIP3 OH228781 8.158 7.112 0.845 -0.1092 0.2101 0.0321 +39573TIP3 H128782 8.094 7.124 0.774 0.8678 2.6744 -0.5513 +39573TIP3 H228783 8.239 7.088 0.800 -0.5441 -3.1785 0.7835 +39574TIP3 OH228784 2.557 5.290 1.069 -0.1582 -0.1121 0.4406 +39574TIP3 H128785 2.473 5.275 1.112 -0.4671 0.2582 -0.0280 +39574TIP3 H228786 2.577 5.382 1.086 -1.2386 0.6239 -1.8141 +39575TIP3 OH228787 2.930 1.711 0.166 -0.3773 0.2714 -0.2695 +39575TIP3 H128788 2.956 1.630 0.123 -0.6667 -0.2859 0.6026 +39575TIP3 H228789 2.918 1.688 0.258 1.7096 1.7578 0.4643 +39576TIP3 OH228790 6.556 0.201 20.433 -0.3381 -0.5355 0.0392 +39576TIP3 H128791 6.621 0.145 20.391 -0.5523 -0.9896 0.3028 +39576TIP3 H228792 6.512 0.245 20.361 -0.3372 -0.9006 -0.1882 +39577TIP3 OH228793 4.086 11.289 21.698 -0.3414 0.0203 -0.1639 +39577TIP3 H128794 4.071 11.197 21.676 0.8509 -0.4305 0.8025 +39577TIP3 H228795 4.018 11.311 21.762 -0.1229 -0.4283 0.2183 +39578TIP3 OH228796 9.429 5.235 1.623 0.0073 0.2509 -0.1332 +39578TIP3 H128797 9.503 5.221 1.564 0.7541 2.3017 0.2227 +39578TIP3 H228798 9.353 5.237 1.566 0.4512 0.0638 -0.7461 +39579TIP3 OH228799 8.521 9.328 20.964 -0.3927 0.4325 0.4634 +39579TIP3 H128800 8.457 9.399 20.970 -1.3803 -0.2822 -1.1561 +39579TIP3 H228801 8.476 9.259 20.916 1.6783 -0.0003 -0.9473 +39580TIP3 OH228802 5.376 9.507 21.598 0.6431 -0.1273 0.0137 +39580TIP3 H128803 5.354 9.516 21.691 -2.1189 1.5258 -0.7031 +39580TIP3 H228804 5.345 9.420 21.574 1.5738 -0.6516 0.6503 +39581TIP3 OH228805 8.075 7.272 3.192 -0.2005 -0.1197 0.6555 +39581TIP3 H128806 8.123 7.340 3.144 -1.1449 0.1600 0.0628 +39581TIP3 H228807 7.985 7.306 3.196 -0.5110 -0.9788 1.0482 +39582TIP3 OH228808 11.031 6.624 0.580 0.1989 -0.4247 0.0746 +39582TIP3 H128809 11.114 6.589 0.611 0.9388 -0.0389 -1.3805 +39582TIP3 H228810 10.965 6.576 0.630 1.2729 -1.1870 0.8141 +39583TIP3 OH228811 2.506 2.426 2.404 -0.1565 -0.2742 0.0329 +39583TIP3 H128812 2.590 2.453 2.366 -0.7049 -0.1501 -1.1459 +39583TIP3 H228813 2.492 2.337 2.371 0.0047 -0.7112 1.0993 +39584TIP3 OH228814 4.227 7.536 0.085 -0.3417 -0.4885 0.1278 +39584TIP3 H128815 4.299 7.485 0.047 0.0038 -0.3309 0.5589 +39584TIP3 H228816 4.182 7.575 0.010 -0.7675 -1.6285 -0.2310 +39585TIP3 OH228817 6.117 9.096 22.241 0.2240 -0.0173 0.1691 +39585TIP3 H128818 6.090 9.019 22.191 0.5760 -0.0229 -0.0178 +39585TIP3 H228819 6.041 9.154 22.240 0.4049 0.2169 -0.8429 +39586TIP3 OH228820 4.081 10.208 21.672 -0.6375 0.2671 0.1726 +39586TIP3 H128821 3.986 10.197 21.675 -0.8304 1.6575 -0.1969 +39586TIP3 H228822 4.099 10.246 21.585 0.4154 -1.2512 -0.3148 +39587TIP3 OH228823 0.591 4.054 18.350 0.2040 0.0397 -0.0110 +39587TIP3 H128824 0.658 4.081 18.413 0.1515 -0.4959 0.2837 +39587TIP3 H228825 0.640 4.032 18.271 0.0800 3.5843 -1.2658 +39588TIP3 OH228826 1.110 6.450 19.257 0.3022 -0.6251 0.0314 +39588TIP3 H128827 1.063 6.369 19.276 -0.2232 -0.1182 0.9248 +39588TIP3 H228828 1.203 6.428 19.270 0.1878 -1.1742 -0.0767 +39589TIP3 OH228829 3.847 4.987 20.205 0.3043 -0.2009 0.3255 +39589TIP3 H128830 3.841 4.980 20.110 -3.8844 0.8201 0.3217 +39589TIP3 H228831 3.870 5.079 20.221 -2.7274 0.6859 0.1563 +39590TIP3 OH228832 6.405 9.097 19.458 0.4544 0.3742 -0.0875 +39590TIP3 H128833 6.343 9.025 19.466 1.6718 -0.8775 -1.2633 +39590TIP3 H228834 6.363 9.160 19.400 -0.5286 0.5314 0.7695 +39591TIP3 OH228835 7.014 2.564 22.132 -0.0097 -0.6715 0.0124 +39591TIP3 H128836 7.007 2.581 22.038 -1.8483 -0.2901 0.1805 +39591TIP3 H228837 7.009 2.650 22.173 3.0249 -0.6142 0.4266 +39592TIP3 OH228838 6.971 4.593 19.754 0.0429 0.8122 0.1421 +39592TIP3 H128839 6.887 4.635 19.738 -0.0433 0.5586 -0.0699 +39592TIP3 H228840 6.948 4.512 19.799 0.1540 0.5945 -0.1935 +39593TIP3 OH228841 6.234 9.616 18.433 -0.0950 -0.3154 -0.2326 +39593TIP3 H128842 6.276 9.701 18.436 0.3642 -0.5568 0.7778 +39593TIP3 H228843 6.153 9.627 18.483 0.4801 -0.7245 0.8176 +39594TIP3 OH228844 4.267 10.802 20.594 -0.5044 -0.2800 0.1611 +39594TIP3 H128845 4.296 10.785 20.683 0.5897 -0.3452 -0.1865 +39594TIP3 H228846 4.220 10.723 20.568 1.3439 -1.3499 -0.1610 +39595TIP3 OH228847 2.089 9.643 21.374 -0.0830 0.2231 0.4725 +39595TIP3 H128848 2.138 9.687 21.305 2.0204 -1.4348 0.8099 +39595TIP3 H228849 2.069 9.712 21.438 2.6511 0.8490 0.7537 +39596TIP3 OH228850 9.053 6.873 19.144 0.1675 -0.6126 -0.0445 +39596TIP3 H128851 9.023 6.809 19.210 -0.7468 -0.6941 -0.5217 +39596TIP3 H228852 9.051 6.825 19.062 0.2018 -0.1825 -0.2973 +39597TIP3 OH228853 0.511 9.846 3.086 -0.1146 -0.1351 -1.1874 +39597TIP3 H128854 0.575 9.845 3.016 1.3608 0.0785 0.1159 +39597TIP3 H228855 0.560 9.873 3.164 -2.1590 1.9508 -0.5106 +39598TIP3 OH228856 1.630 7.139 0.501 -0.4969 -0.0055 0.0559 +39598TIP3 H128857 1.704 7.145 0.561 -0.3947 -1.6466 0.1455 +39598TIP3 H228858 1.649 7.063 0.446 -2.0335 -0.3861 -0.0027 +39599TIP3 OH228859 0.366 7.671 0.740 -0.2962 -0.4008 -0.4912 +39599TIP3 H128860 0.347 7.749 0.689 -1.4067 0.2566 0.8587 +39599TIP3 H228861 0.326 7.599 0.690 -2.6409 0.4052 0.1058 +39600TIP3 OH228862 4.636 10.107 0.162 -0.0158 -0.2215 -0.1474 +39600TIP3 H128863 4.607 10.178 0.105 0.4051 -1.6256 -2.1987 +39600TIP3 H228864 4.640 10.147 0.249 -0.2607 2.1316 -1.1369 +39601TIP3 OH228865 5.785 7.189 21.862 0.0455 0.4488 -0.1202 +39601TIP3 H128866 5.693 7.203 21.883 -0.6810 0.2767 -2.8375 +39601TIP3 H228867 5.810 7.263 21.807 -0.1507 -2.0000 -3.9101 +39602TIP3 OH228868 0.478 2.737 18.900 0.1273 -0.2000 0.3294 +39602TIP3 H128869 0.503 2.821 18.862 -0.3297 -0.1802 0.0678 +39602TIP3 H228870 0.401 2.709 18.850 -0.5132 -0.1533 1.2425 +39603TIP3 OH228871 2.926 7.321 2.778 0.2719 0.0308 0.1086 +39603TIP3 H128872 3.010 7.320 2.824 0.5090 -0.3458 -0.3266 +39603TIP3 H228873 2.876 7.250 2.818 -0.0945 0.6710 0.8195 +39604TIP3 OH228874 5.403 3.097 0.882 0.0023 0.1710 0.2553 +39604TIP3 H128875 5.452 3.034 0.830 -0.7484 0.2076 -0.5245 +39604TIP3 H228876 5.341 3.044 0.932 -1.4807 0.3150 -1.3185 +39605TIP3 OH228877 2.938 10.577 20.884 0.2505 -0.8124 -0.1394 +39605TIP3 H128878 2.960 10.495 20.928 -0.3452 -0.9111 -0.0289 +39605TIP3 H228879 2.991 10.643 20.928 -0.0422 -0.9744 0.4528 +39606TIP3 OH228880 5.789 1.353 21.219 0.5139 -0.2858 0.0297 +39606TIP3 H128881 5.800 1.420 21.152 -1.2410 -1.3923 -1.4764 +39606TIP3 H228882 5.697 1.358 21.244 0.0251 -2.7867 -0.9668 +39607TIP3 OH228883 8.470 7.343 19.612 -0.1716 -0.3053 0.2133 +39607TIP3 H128884 8.506 7.361 19.698 -1.1929 -0.2726 0.6467 +39607TIP3 H228885 8.534 7.284 19.571 0.4233 -0.1512 0.8978 +39608TIP3 OH228886 2.639 1.299 21.976 -0.4927 -0.4902 0.3531 +39608TIP3 H128887 2.598 1.250 21.905 -1.8786 1.9960 -0.7108 +39608TIP3 H228888 2.681 1.233 22.030 -2.4614 -2.8286 -0.7921 +39609TIP3 OH228889 4.814 10.408 19.685 0.4149 -0.1654 -0.1749 +39609TIP3 H128890 4.850 10.409 19.596 -2.1053 0.6702 -1.2857 +39609TIP3 H228891 4.882 10.448 19.739 1.8554 -0.3421 -1.7695 +39610TIP3 OH228892 1.970 6.376 21.740 -0.1116 -0.2493 0.0863 +39610TIP3 H128893 2.064 6.363 21.734 -0.2987 -2.2282 0.6901 +39610TIP3 H228894 1.940 6.380 21.649 0.4346 -0.7570 -0.1221 +39611TIP3 OH228895 5.755 7.609 16.505 -0.4437 -0.1621 -0.0634 +39611TIP3 H128896 5.815 7.600 16.431 -0.1095 -1.2806 0.3103 +39611TIP3 H228897 5.670 7.623 16.465 -0.5149 -2.1753 -0.7460 +39612TIP3 OH228898 7.932 6.289 21.743 -0.0144 -0.5128 -0.4925 +39612TIP3 H128899 7.982 6.227 21.690 -0.2500 -0.7290 -0.4600 +39612TIP3 H228900 7.999 6.345 21.783 0.1270 0.9197 -2.5673 +39613TIP3 OH228901 7.778 8.464 21.869 -0.3062 0.2872 -0.1233 +39613TIP3 H128902 7.730 8.401 21.923 -1.3097 1.9254 1.0190 +39613TIP3 H228903 7.710 8.520 21.832 0.6323 2.1664 0.8642 +39614TIP3 OH228904 1.007 6.267 22.349 0.4217 0.1249 0.1788 +39614TIP3 H128905 1.075 6.292 22.411 0.7370 0.8268 -0.4230 +39614TIP3 H228906 0.982 6.350 22.307 -0.6011 -0.1606 0.1847 +39615TIP3 OH228907 4.387 9.455 19.084 -0.3260 0.2080 -0.4721 +39615TIP3 H128908 4.397 9.534 19.031 -0.2619 -0.0596 -0.8654 +39615TIP3 H228909 4.423 9.385 19.030 1.5362 0.1980 0.7017 +39616TIP3 OH228910 5.438 0.678 20.568 0.0857 0.1754 0.0996 +39616TIP3 H128911 5.461 0.742 20.635 -2.0969 0.2811 0.8125 +39616TIP3 H228912 5.422 0.597 20.616 0.8474 -0.3975 -0.5798 +39617TIP3 OH228913 5.171 0.958 20.162 0.5751 -0.2107 -0.0776 +39617TIP3 H128914 5.165 1.043 20.117 0.4389 -0.0045 0.3253 +39617TIP3 H228915 5.144 0.894 20.096 0.8053 0.0453 -0.4268 +39618TIP3 OH228916 8.518 7.079 3.718 -0.7972 0.5208 0.0649 +39618TIP3 H128917 8.434 7.038 3.697 -0.7840 0.4088 0.2309 +39618TIP3 H228918 8.582 7.028 3.668 -0.7156 -0.0236 0.7038 +39619TIP3 OH228919 5.913 2.284 0.183 -0.0480 0.3821 -0.3125 +39619TIP3 H128920 6.007 2.302 0.180 0.0814 -0.2832 -0.3078 +39619TIP3 H228921 5.876 2.330 0.108 0.3629 0.1716 -0.6427 +39620TIP3 OH228922 4.887 8.361 22.163 0.0621 -0.3549 0.1328 +39620TIP3 H128923 4.944 8.319 22.098 0.9926 1.2138 -0.1160 +39620TIP3 H228924 4.946 8.388 22.233 -0.5344 0.2916 0.4004 +39621TIP3 OH228925 3.363 0.571 1.309 -0.1331 0.0030 0.3118 +39621TIP3 H128926 3.302 0.619 1.365 -0.1060 -0.4007 0.6916 +39621TIP3 H228927 3.307 0.528 1.244 -0.3813 -1.1997 1.2662 +39622TIP3 OH228928 2.468 1.463 19.137 -0.1509 0.3512 -0.0205 +39622TIP3 H128929 2.526 1.504 19.201 0.4558 -1.7723 0.8848 +39622TIP3 H228930 2.410 1.407 19.190 -1.7945 0.9995 -1.0754 +39623TIP3 OH228931 8.087 1.781 20.808 -0.3285 0.2240 -0.2741 +39623TIP3 H128932 8.020 1.719 20.838 0.5707 -0.0576 1.2563 +39623TIP3 H228933 8.123 1.817 20.889 0.1817 1.6627 -1.1169 +39624TIP3 OH228934 5.413 4.809 19.748 0.5346 0.2259 -0.5901 +39624TIP3 H128935 5.465 4.730 19.731 1.2415 0.9066 -1.7314 +39624TIP3 H228936 5.468 4.862 19.806 0.1341 -0.0338 0.0345 +39625TIP3 OH228937 4.047 11.410 19.623 0.3222 -0.4786 -0.7922 +39625TIP3 H128938 4.012 11.338 19.676 2.9477 -1.8476 -0.7765 +39625TIP3 H228939 4.041 11.487 19.680 -0.8709 -1.0104 -0.1526 +39626TIP3 OH228940 3.103 9.630 19.475 0.4494 -0.0364 -0.3628 +39626TIP3 H128941 3.015 9.598 19.497 0.1926 0.0577 -1.2245 +39626TIP3 H228942 3.148 9.636 19.559 -0.3011 -0.2929 0.0653 +39627TIP3 OH228943 4.174 2.440 2.698 0.4194 0.0615 0.0608 +39627TIP3 H128944 4.155 2.505 2.631 1.6074 1.1125 0.6862 +39627TIP3 H228945 4.238 2.382 2.657 1.7236 1.1456 0.4736 +39628TIP3 OH228946 8.344 6.614 22.085 -0.2952 -0.0328 0.0038 +39628TIP3 H128947 8.384 6.575 22.007 0.1124 0.9619 -0.3053 +39628TIP3 H228948 8.373 6.558 22.157 1.3630 0.4149 -0.2619 +39629TIP3 OH228949 7.151 6.295 20.809 0.1685 -0.2546 0.6239 +39629TIP3 H128950 7.163 6.207 20.772 -0.2097 -0.3504 0.7277 +39629TIP3 H228951 7.129 6.350 20.734 -2.3203 -0.7774 0.9034 +39630TIP3 OH228952 6.261 2.154 20.291 0.1260 -0.3719 0.5316 +39630TIP3 H128953 6.317 2.207 20.236 1.3007 -1.4157 0.6591 +39630TIP3 H228954 6.296 2.065 20.282 -0.7244 -0.8432 1.6058 +39631TIP3 OH228955 6.420 8.040 20.328 0.6666 0.1619 -0.1427 +39631TIP3 H128956 6.431 7.948 20.354 -0.5935 -0.0516 -0.2904 +39631TIP3 H228957 6.488 8.087 20.376 0.0761 -0.5868 1.4991 +39632TIP3 OH228958 0.429 11.114 3.622 0.4407 0.1122 -0.7580 +39632TIP3 H128959 0.513 11.083 3.654 0.3879 0.5019 -0.2366 +39632TIP3 H228960 0.443 11.207 3.602 0.2265 0.0982 -0.9853 +39633TIP3 OH228961 7.957 10.681 18.725 -0.0260 -0.6756 -0.0081 +39633TIP3 H128962 7.959 10.758 18.668 3.3851 -0.6063 0.0202 +39633TIP3 H228963 7.970 10.607 18.666 2.7818 -0.6618 0.4915 +39634TIP3 OH228964 3.076 9.364 3.063 0.0668 -0.0178 -0.4569 +39634TIP3 H128965 3.065 9.457 3.081 0.1295 -0.1657 0.3841 +39634TIP3 H228966 3.017 9.346 2.990 0.9077 0.9162 -1.3849 +39635TIP3 OH228967 9.498 2.227 0.080 0.4620 -0.3276 -0.2341 +39635TIP3 H128968 9.524 2.256 -0.007 -1.8124 -0.2061 -0.9314 +39635TIP3 H228969 9.578 2.232 0.132 1.9953 -0.8575 -2.4105 +39636TIP3 OH228970 11.196 2.637 0.777 0.2328 0.3509 -0.3784 +39636TIP3 H128971 11.217 2.685 0.857 1.0930 1.6808 -1.3617 +39636TIP3 H228972 11.231 2.549 0.791 2.7015 1.2686 -0.2318 +39637TIP3 OH228973 5.690 3.357 20.851 0.1285 0.3415 0.4124 +39637TIP3 H128974 5.652 3.396 20.929 0.1678 -1.0140 1.1367 +39637TIP3 H228975 5.616 3.346 20.791 0.0809 1.2933 0.2856 +39638TIP3 OH228976 10.349 4.531 20.975 -0.2605 0.5903 0.7446 +39638TIP3 H128977 10.317 4.592 21.041 -0.9668 -1.4373 2.4031 +39638TIP3 H228978 10.402 4.584 20.916 -1.4238 2.8896 1.6574 +39639TIP3 OH228979 8.941 8.576 20.411 -0.1208 0.1829 -0.7345 +39639TIP3 H128980 8.941 8.639 20.484 1.9877 -0.8106 0.2123 +39639TIP3 H228981 8.895 8.500 20.446 -0.3970 0.2414 -0.9667 +39640TIP3 OH228982 10.280 11.409 22.343 -0.4145 0.0167 0.7563 +39640TIP3 H128983 10.324 11.339 22.391 -3.1295 -1.3705 1.4515 +39640TIP3 H228984 10.220 11.363 22.284 0.0430 1.7634 -1.2197 +39641TIP3 OH228985 6.433 5.537 3.224 -0.1739 0.0383 -0.3849 +39641TIP3 H128986 6.402 5.448 3.211 -0.8103 0.3612 -1.1443 +39641TIP3 H228987 6.496 5.552 3.154 1.6512 -0.5556 1.0510 +39642TIP3 OH228988 11.537 6.653 20.268 0.5910 0.1793 0.1557 +39642TIP3 H128989 11.487 6.730 20.238 0.2865 -0.1330 -0.1561 +39642TIP3 H228990 11.617 6.655 20.216 0.0450 -0.3820 -0.7387 +39643TIP3 OH228991 2.388 6.589 0.534 -0.3364 0.0875 -0.1867 +39643TIP3 H128992 2.389 6.550 0.446 -2.2186 -0.7892 0.1186 +39643TIP3 H228993 2.418 6.519 0.591 0.7098 0.5994 -0.0957 +39644TIP3 OH228994 8.155 6.358 20.714 0.1954 0.0594 0.1022 +39644TIP3 H128995 8.227 6.392 20.661 1.2845 -1.5778 0.4479 +39644TIP3 H228996 8.076 6.395 20.673 1.1740 1.4254 -0.6443 +39645TIP3 OH228997 4.575 3.018 22.214 0.6869 -0.2437 -0.0352 +39645TIP3 H128998 4.524 3.028 22.133 1.4250 -0.2586 -0.5134 +39645TIP3 H228999 4.536 3.081 22.275 -0.4272 -0.8291 -0.1172 +39646TIP3 OH229000 5.847 11.292 2.168 -0.2085 -0.4973 0.8083 +39646TIP3 H129001 5.893 11.375 2.184 -2.3625 1.7343 -3.0738 +39646TIP3 H229002 5.874 11.266 2.080 -3.9425 -0.5922 -0.4965 +39647TIP3 OH229003 5.514 5.627 18.914 0.1037 0.2058 -0.1931 +39647TIP3 H129004 5.504 5.547 18.862 1.0917 -0.1527 0.1564 +39647TIP3 H229005 5.502 5.598 19.004 -1.2141 0.7603 -0.1598 +39648TIP3 OH229006 8.862 8.797 22.192 0.1741 0.0481 -0.1695 +39648TIP3 H129007 8.877 8.720 22.248 -0.7359 1.1789 1.7540 +39648TIP3 H229008 8.767 8.804 22.186 0.2466 0.9837 -0.3684 +39649TIP3 OH229009 9.751 2.514 21.722 -0.3021 0.1529 0.0674 +39649TIP3 H129010 9.661 2.483 21.722 -0.3376 0.1913 1.8244 +39649TIP3 H229011 9.748 2.596 21.673 -0.9351 -0.5362 -1.1076 +39650TIP3 OH229012 3.331 5.614 21.855 -0.4016 -0.1526 -0.2916 +39650TIP3 H129013 3.337 5.564 21.937 0.6910 0.4180 -0.0158 +39650TIP3 H229014 3.257 5.673 21.870 0.2123 0.4280 0.5653 +39651TIP3 OH229015 4.163 0.977 0.587 1.1350 -0.0612 0.0379 +39651TIP3 H129016 4.143 1.049 0.647 2.0287 0.4944 -0.3160 +39651TIP3 H229017 4.078 0.937 0.569 0.3778 1.8267 -0.9137 +39652TIP3 OH229018 6.722 8.236 19.860 -0.2392 0.3595 0.0665 +39652TIP3 H129019 6.663 8.311 19.854 0.8644 1.3168 0.6552 +39652TIP3 H229020 6.706 8.199 19.947 -0.2270 0.4078 0.0885 +39653TIP3 OH229021 7.216 2.206 20.938 -0.4061 0.1430 -0.1412 +39653TIP3 H129022 7.244 2.297 20.927 -1.1923 0.3648 -0.3742 +39653TIP3 H229023 7.291 2.154 20.908 0.5811 0.6849 1.2735 +39654TIP3 OH229024 5.437 7.371 21.838 0.4588 -0.3348 0.2231 +39654TIP3 H129025 5.394 7.358 21.754 0.3279 0.4684 0.1599 +39654TIP3 H229026 5.456 7.282 21.869 -1.1769 -0.7291 0.2220 +39655TIP3 OH229027 5.182 2.369 21.483 0.1205 -0.0241 0.0303 +39655TIP3 H129028 5.123 2.434 21.446 -1.1681 -0.0105 1.9635 +39655TIP3 H229029 5.195 2.305 21.413 -2.6308 -0.3174 -0.2941 +39656TIP3 OH229030 8.739 7.724 1.105 0.2488 0.2611 0.4039 +39656TIP3 H129031 8.745 7.767 1.190 -2.5092 1.6577 -0.0017 +39656TIP3 H229032 8.780 7.786 1.044 1.1789 -0.2149 0.5288 +39657TIP3 OH229033 3.123 0.501 21.784 0.2754 -0.0633 0.2497 +39657TIP3 H129034 3.039 0.524 21.822 0.5232 1.4049 -0.0553 +39657TIP3 H229035 3.188 0.527 21.849 0.5135 -1.5945 0.6766 +39658TIP3 OH229036 3.013 10.298 1.424 -0.6113 -0.7169 -0.2567 +39658TIP3 H129037 2.946 10.238 1.456 -0.6265 0.0540 1.3028 +39658TIP3 H229038 3.096 10.252 1.438 -0.5983 -0.2865 1.2554 +39659TIP3 OH229039 9.278 9.061 20.662 0.3366 -0.1143 -0.4304 +39659TIP3 H129040 9.373 9.057 20.669 0.2307 -1.2323 0.5697 +39659TIP3 H229041 9.255 9.149 20.690 1.1079 0.4016 -1.3457 +39660TIP3 OH229042 6.297 3.487 0.360 -0.0279 0.2100 0.5471 +39660TIP3 H129043 6.308 3.458 0.450 -1.2585 2.0907 1.3573 +39660TIP3 H229044 6.354 3.563 0.351 0.3195 -0.1436 -0.3642 +39661TIP3 OH229045 8.184 10.279 19.249 0.3244 0.4227 -0.2571 +39661TIP3 H129046 8.270 10.262 19.289 0.3246 -0.2397 -0.5163 +39661TIP3 H229047 8.157 10.194 19.215 -0.5356 0.5798 0.0112 +39662TIP3 OH229048 1.914 0.480 21.799 0.1257 0.6753 0.3046 +39662TIP3 H129049 2.000 0.467 21.760 0.8612 0.8305 1.7785 +39662TIP3 H229050 1.931 0.536 21.875 -1.2467 0.5261 0.7476 +39663TIP3 OH229051 8.452 8.048 21.557 -0.1170 -0.0032 0.0382 +39663TIP3 H129052 8.449 7.973 21.617 -1.0831 -0.1253 -0.1466 +39663TIP3 H229053 8.363 8.054 21.522 -0.3188 1.8007 0.7507 +39664TIP3 OH229054 1.096 9.178 20.493 0.2742 -0.6266 0.8475 +39664TIP3 H129055 1.048 9.227 20.427 -0.4003 -1.7296 0.4897 +39664TIP3 H229056 1.113 9.241 20.563 -2.2936 -0.3350 1.2841 +39665TIP3 OH229057 2.193 8.158 19.537 -0.4402 -0.1227 -0.3097 +39665TIP3 H129058 2.234 8.114 19.462 0.2603 1.6226 -1.0098 +39665TIP3 H229059 2.255 8.226 19.560 1.0028 -2.5492 4.0344 +39666TIP3 OH229060 3.493 7.241 1.882 -0.5315 0.9394 -0.1836 +39666TIP3 H129061 3.469 7.276 1.796 0.5331 0.4529 -0.7019 +39666TIP3 H229062 3.411 7.240 1.932 -1.3808 0.3088 -1.5315 +39667TIP3 OH229063 0.175 0.265 20.180 0.0045 0.4087 0.1498 +39667TIP3 H129064 0.199 0.182 20.221 -1.3716 -0.9888 -1.6860 +39667TIP3 H229065 0.085 0.281 20.208 -0.2488 0.4785 -0.6627 +39668TIP3 OH229066 7.272 0.561 21.875 -0.0832 -0.3925 0.5920 +39668TIP3 H129067 7.348 0.560 21.817 0.8342 -3.6016 1.6388 +39668TIP3 H229068 7.299 0.611 21.951 1.6679 -2.8032 1.6510 +39669TIP3 OH229069 4.138 8.612 1.558 0.0031 -0.3549 -0.6601 +39669TIP3 H129070 4.138 8.702 1.525 0.8422 -0.3869 -0.7662 +39669TIP3 H229071 4.052 8.601 1.598 0.2079 0.7843 0.1403 +39670TIP3 OH229072 9.927 4.056 0.077 0.1166 0.2244 -0.3335 +39670TIP3 H129073 9.998 4.006 0.037 -0.7993 -0.3398 -1.2815 +39670TIP3 H229074 9.897 4.115 0.008 -0.5447 0.2309 -0.0458 +39671TIP3 OH229075 5.160 8.802 22.282 0.1663 0.7573 -0.0704 +39671TIP3 H129076 5.148 8.775 22.373 -0.6690 -2.1074 -0.9189 +39671TIP3 H229077 5.151 8.897 22.284 -1.7642 0.6442 2.5771 +39672TIP3 OH229078 11.582 4.875 19.262 0.6444 0.3119 0.0491 +39672TIP3 H129079 11.566 4.790 19.304 3.1646 -0.2466 0.0370 +39672TIP3 H229080 11.496 4.902 19.230 -0.3066 -2.0776 0.3328 +39673TIP3 OH229081 5.829 10.919 19.995 0.1215 0.1216 0.3870 +39673TIP3 H129082 5.913 10.945 19.956 0.9204 0.6130 2.3231 +39673TIP3 H229083 5.772 10.994 19.978 0.4014 0.2477 -0.0220 +39674TIP3 OH229084 7.602 5.938 18.107 -0.6538 -0.0767 -0.1893 +39674TIP3 H129085 7.509 5.918 18.122 -0.4252 -2.3434 -1.3643 +39674TIP3 H229086 7.641 5.854 18.084 1.9474 0.6246 1.2677 +39675TIP3 OH229087 10.893 9.482 2.421 0.0009 0.1851 -0.5344 +39675TIP3 H129088 10.899 9.406 2.362 -0.7808 0.1352 -0.5531 +39675TIP3 H229089 10.969 9.472 2.479 0.0447 -0.4843 -0.6890 +39676TIP3 OH229090 5.752 8.124 19.134 -0.0750 -0.2082 0.0070 +39676TIP3 H129091 5.707 8.205 19.111 0.5781 0.7883 2.0370 +39676TIP3 H229092 5.779 8.136 19.225 2.3294 -1.6453 -0.4248 +39677TIP3 OH229093 1.484 9.780 3.306 0.7027 0.9151 -0.6660 +39677TIP3 H129094 1.515 9.781 3.396 1.3840 2.5325 -0.8697 +39677TIP3 H229095 1.392 9.755 3.311 0.9164 0.3046 0.3967 +39678TIP3 OH229096 3.764 8.977 0.902 -0.6895 -0.5873 -0.9703 +39678TIP3 H129097 3.847 8.951 0.864 1.1273 -0.8699 2.7507 +39678TIP3 H229098 3.767 9.072 0.905 -0.0633 -0.6302 -0.0280 +39679TIP3 OH229099 9.815 4.928 2.262 -0.2418 0.1432 -0.6378 +39679TIP3 H129100 9.861 4.903 2.182 2.5586 0.5476 0.7019 +39679TIP3 H229101 9.806 5.023 2.256 2.0896 0.5066 0.4265 +39680TIP3 OH229102 4.987 3.170 0.969 0.4089 0.3184 -0.5064 +39680TIP3 H129103 5.032 3.099 1.015 0.6061 1.0359 0.4558 +39680TIP3 H229104 4.957 3.228 1.040 2.4922 2.5533 -1.3266 +39681TIP3 OH229105 9.882 8.421 2.725 0.3648 0.8157 -0.4870 +39681TIP3 H129106 9.909 8.432 2.816 0.1004 1.3199 -0.4676 +39681TIP3 H229107 9.961 8.439 2.674 0.2153 1.7234 -0.4050 +39682TIP3 OH229108 2.155 8.490 20.009 0.4680 0.0856 0.2104 +39682TIP3 H129109 2.142 8.419 20.073 1.2897 -1.8583 -1.6641 +39682TIP3 H229110 2.243 8.523 20.027 0.5610 -0.2118 0.3051 +39683TIP3 OH229111 2.480 1.145 20.386 0.0691 0.6875 -0.0386 +39683TIP3 H129112 2.452 1.164 20.297 0.8430 -1.4239 -0.7908 +39683TIP3 H229113 2.401 1.114 20.431 0.4485 -2.3249 -1.2706 +39684TIP3 OH229114 3.971 10.341 20.422 0.0939 0.5102 -0.0892 +39684TIP3 H129115 3.900 10.391 20.382 0.2131 0.4098 -0.4349 +39684TIP3 H229116 3.950 10.340 20.516 -0.3445 0.5013 -0.1843 +39685TIP3 OH229117 9.091 3.332 22.310 0.0532 0.4799 -0.2099 +39685TIP3 H129118 9.107 3.302 22.400 0.2480 0.2018 -0.3347 +39685TIP3 H229119 9.167 3.299 22.261 -0.3650 0.0970 -0.5989 +39686TIP3 OH229120 0.308 4.017 20.743 0.8693 0.0000 0.5373 +39686TIP3 H129121 0.363 3.941 20.764 -0.6024 -1.2006 0.2051 +39686TIP3 H229122 0.287 4.006 20.650 -0.1475 0.2918 0.7311 +39687TIP3 OH229123 1.120 4.133 21.981 -0.3153 -0.0214 -0.2128 +39687TIP3 H129124 1.183 4.202 21.963 0.7060 -0.7829 0.3247 +39687TIP3 H229125 1.040 4.161 21.937 0.5714 0.6741 -1.4414 +39688TIP3 OH229126 6.983 4.128 3.448 0.1156 0.3884 0.3315 +39688TIP3 H129127 6.969 4.037 3.473 1.4644 0.1744 0.3884 +39688TIP3 H229128 7.058 4.125 3.388 2.1864 1.7385 2.6673 +39689TIP3 OH229129 9.033 1.970 18.959 0.0928 -0.4297 0.1772 +39689TIP3 H129130 9.035 1.876 18.940 -1.0797 -0.4757 0.2591 +39689TIP3 H229131 8.964 2.004 18.903 -2.3329 -0.2837 3.0312 +39690TIP3 OH229132 1.078 1.423 21.317 0.2089 0.1986 0.0046 +39690TIP3 H129133 1.100 1.514 21.335 0.9557 0.2299 -0.9523 +39690TIP3 H229134 1.160 1.385 21.285 0.0120 -0.9216 0.7796 +39691TIP3 OH229135 2.191 2.280 1.382 0.3223 0.0848 -0.2765 +39691TIP3 H129136 2.106 2.243 1.357 0.0867 0.9695 -0.8625 +39691TIP3 H229137 2.175 2.323 1.466 0.1225 0.4169 -0.4771 +39692TIP3 OH229138 1.240 8.080 3.328 -0.7079 -0.0809 -0.8286 +39692TIP3 H129139 1.189 8.135 3.388 -0.2013 -0.2275 -0.2559 +39692TIP3 H229140 1.187 8.075 3.249 -1.7301 -0.5011 -0.1274 +39693TIP3 OH229141 8.991 5.636 3.112 -0.0013 0.2497 -0.0604 +39693TIP3 H129142 8.922 5.698 3.136 -0.5108 -0.7759 1.2812 +39693TIP3 H229143 8.963 5.553 3.150 1.6664 -0.3345 -0.0124 +39694TIP3 OH229144 5.086 3.683 20.782 -0.2185 -0.4779 -0.3585 +39694TIP3 H129145 5.140 3.636 20.718 -0.8155 1.3543 -2.3376 +39694TIP3 H229146 5.149 3.719 20.845 0.5674 -0.8862 -0.8859 +39695TIP3 OH229147 9.309 4.372 1.449 0.0095 -0.2100 0.0001 +39695TIP3 H129148 9.307 4.374 1.544 -1.2168 0.6506 -0.0221 +39695TIP3 H229149 9.401 4.384 1.426 -0.0707 3.8084 1.0561 +39696TIP3 OH229150 7.994 3.266 22.181 0.6328 0.3701 0.0291 +39696TIP3 H129151 7.985 3.293 22.273 0.0807 0.7302 -0.1241 +39696TIP3 H229152 7.944 3.184 22.176 1.9405 -0.4763 0.3931 +39697TIP3 OH229153 0.866 7.778 1.381 0.0666 -0.1723 0.3228 +39697TIP3 H129154 0.925 7.850 1.404 0.4781 1.0940 -3.9040 +39697TIP3 H229155 0.919 7.720 1.326 -1.5579 -1.1436 -0.2989 +39698TIP3 OH229156 3.249 11.425 18.223 -0.0433 -0.0023 -0.1868 +39698TIP3 H129157 3.224 11.457 18.136 0.0284 -0.1132 -0.2474 +39698TIP3 H229158 3.252 11.504 18.277 1.4278 0.2735 -0.6336 +39699TIP3 OH229159 6.460 7.815 2.861 0.1020 0.2136 0.0728 +39699TIP3 H129160 6.465 7.796 2.955 1.0826 0.6700 0.1324 +39699TIP3 H229161 6.544 7.856 2.841 0.0962 -0.3073 -1.1065 +39700TIP3 OH229162 8.744 10.979 21.404 0.0422 -0.0138 -0.1481 +39700TIP3 H129163 8.738 10.982 21.309 0.7923 -2.3001 -0.3385 +39700TIP3 H229164 8.761 10.887 21.424 0.1833 0.4494 2.1911 +39701TIP3 OH229165 6.698 8.167 21.163 -0.1614 -0.4808 0.1388 +39701TIP3 H129166 6.670 8.229 21.096 -1.2909 -1.0859 0.0309 +39701TIP3 H229167 6.617 8.139 21.206 0.4520 -0.8378 1.1104 +39702TIP3 OH229168 9.618 8.254 18.130 -0.2457 0.3006 -0.2979 +39702TIP3 H129169 9.712 8.251 18.113 -0.3006 0.9153 -0.7272 +39702TIP3 H229170 9.606 8.201 18.210 0.4123 -0.0618 -0.4362 +39703TIP3 OH229171 8.464 10.235 19.044 0.2693 -0.0051 -0.3705 +39703TIP3 H129172 8.515 10.250 18.965 0.9309 -2.0263 -0.3773 +39703TIP3 H229173 8.497 10.152 19.079 -0.9600 0.1447 1.2656 +39704TIP3 OH229174 4.891 10.483 0.991 0.0916 0.0431 0.3089 +39704TIP3 H129175 4.898 10.578 0.985 0.1992 0.0276 0.1827 +39704TIP3 H229176 4.971 10.450 0.949 -0.4256 -0.1215 -0.5511 +39705TIP3 OH229177 3.480 4.395 22.335 0.3197 0.4542 0.1098 +39705TIP3 H129178 3.465 4.417 22.243 -1.0017 1.7614 0.5924 +39705TIP3 H229179 3.393 4.372 22.369 0.8200 -0.2018 0.9793 +39706TIP3 OH229180 1.997 7.920 21.301 0.2140 0.6097 0.1435 +39706TIP3 H129181 1.936 7.952 21.234 1.5686 -1.7558 -2.4281 +39706TIP3 H229182 1.945 7.862 21.356 -0.5171 1.0265 -0.1015 +39707TIP3 OH229183 7.862 4.425 21.201 -0.2511 -0.2299 0.5976 +39707TIP3 H129184 7.801 4.417 21.127 -0.7149 3.5395 0.4109 +39707TIP3 H229185 7.806 4.443 21.276 0.4661 1.1346 0.8345 +39708TIP3 OH229186 2.317 10.447 18.336 -0.0096 -0.5527 0.4103 +39708TIP3 H129187 2.260 10.370 18.344 2.0743 -2.2433 -0.0229 +39708TIP3 H229188 2.358 10.437 18.250 1.3047 0.3279 0.9040 +39709TIP3 OH229189 5.972 0.406 20.506 0.0865 0.4237 -0.0295 +39709TIP3 H129190 5.944 0.478 20.562 1.5936 0.6163 0.5241 +39709TIP3 H229191 6.067 0.403 20.516 0.1500 -1.0665 -0.7434 +39710TIP3 OH229192 6.751 11.342 18.480 0.0954 -0.8271 -0.3232 +39710TIP3 H129193 6.836 11.387 18.484 -0.3134 -0.0869 0.2308 +39710TIP3 H229194 6.704 11.387 18.409 -0.1157 -0.7400 -0.1280 +39711TIP3 OH229195 7.828 11.428 19.387 0.5042 -0.7060 0.1542 +39711TIP3 H129196 7.800 11.482 19.461 -0.9982 -1.0433 -0.1353 +39711TIP3 H229197 7.795 11.340 19.407 -1.6589 -0.4283 -1.7582 +39712TIP3 OH229198 1.965 0.200 19.090 -0.4288 -0.2965 -0.1051 +39712TIP3 H129199 1.982 0.158 19.175 0.0144 1.0767 0.5278 +39712TIP3 H229200 1.879 0.169 19.064 0.4877 -2.7773 -0.4437 +39713TIP3 OH229201 2.582 6.946 2.167 -0.1388 -0.3058 -0.2312 +39713TIP3 H129202 2.657 6.888 2.157 0.6281 0.1175 2.4970 +39713TIP3 H229203 2.618 7.028 2.199 -1.7736 -0.3780 2.0717 +39714TIP3 OH229204 6.707 6.035 21.083 0.0821 0.0591 0.0265 +39714TIP3 H129205 6.795 6.062 21.054 0.7351 -0.7405 1.1722 +39714TIP3 H229206 6.653 6.044 21.005 1.1970 0.5039 -0.7338 +39715TIP3 OH229207 5.891 1.073 19.479 0.0978 0.1799 0.1021 +39715TIP3 H129208 5.815 1.015 19.484 0.2251 0.0762 1.1007 +39715TIP3 H229209 5.947 1.034 19.412 0.4206 -1.1760 1.1157 +39716TIP3 OH229210 7.093 11.402 20.296 -0.2352 0.1102 0.1936 +39716TIP3 H129211 7.180 11.434 20.274 0.3771 -1.8563 -0.4443 +39716TIP3 H229212 7.096 11.308 20.277 -2.3375 -0.1057 0.6459 +39717TIP3 OH229213 1.264 7.984 1.840 0.0941 0.3644 -0.5028 +39717TIP3 H129214 1.356 7.958 1.831 -0.4700 -2.0012 -0.1810 +39717TIP3 H229215 1.220 7.904 1.870 -1.7427 1.9879 1.3819 +39718TIP3 OH229216 0.040 7.303 22.501 0.2544 -0.4832 0.2572 +39718TIP3 H129217 0.014 7.245 22.429 1.0354 0.7199 -1.0416 +39718TIP3 H229218 0.041 7.246 22.578 -1.3284 -1.6515 -0.5233 +39719TIP3 OH229219 5.600 5.591 0.635 0.7107 0.6579 -0.1864 +39719TIP3 H129220 5.614 5.674 0.680 1.1791 0.1386 0.6561 +39719TIP3 H229221 5.685 5.546 0.641 0.4903 0.1585 -0.7194 +39720TIP3 OH229222 6.624 8.987 19.331 0.3582 -0.2380 0.3106 +39720TIP3 H129223 6.676 8.967 19.252 -2.4328 0.0853 -1.7605 +39720TIP3 H229224 6.603 9.080 19.322 0.3927 -0.0829 1.7260 +39721TIP3 OH229225 8.048 10.256 19.792 0.2349 0.0151 -0.3511 +39721TIP3 H129226 8.074 10.238 19.702 1.1960 -1.5600 0.1878 +39721TIP3 H229227 8.125 10.297 19.831 -0.0892 0.4616 -0.1736 +39722TIP3 OH229228 7.984 3.018 20.782 -0.1478 0.2825 -0.2248 +39722TIP3 H129229 8.016 2.948 20.725 0.3838 1.7860 -1.8504 +39722TIP3 H229230 8.022 2.998 20.868 1.8485 -0.2130 -1.1650 +39723TIP3 OH229231 7.839 4.853 20.131 0.4195 -0.1887 0.0660 +39723TIP3 H129232 7.875 4.941 20.133 0.0315 0.0318 -1.3571 +39723TIP3 H229233 7.815 4.839 20.039 -1.3244 -1.0361 0.6015 +39724TIP3 OH229234 6.169 6.210 20.485 0.3273 -0.5097 0.0905 +39724TIP3 H129235 6.113 6.136 20.461 -2.2802 0.7221 1.9847 +39724TIP3 H229236 6.233 6.173 20.546 1.6541 -1.9122 -2.0185 +39725TIP3 OH229237 5.839 5.493 0.689 0.6509 0.1644 -0.1939 +39725TIP3 H129238 5.886 5.575 0.702 0.1918 0.6872 -1.6393 +39725TIP3 H229239 5.812 5.467 0.777 -1.6686 3.0478 0.0933 +39726TIP3 OH229240 10.190 9.004 2.360 -0.2430 0.2253 0.1744 +39726TIP3 H129241 10.114 9.048 2.399 -0.0704 1.7549 -1.0957 +39726TIP3 H229242 10.263 9.030 2.416 -0.3419 0.4973 0.1833 +39727TIP3 OH229243 1.566 5.913 1.030 -0.2078 0.4426 -0.4783 +39727TIP3 H129244 1.599 5.923 0.941 -1.0984 0.8612 -0.7651 +39727TIP3 H229245 1.574 5.819 1.048 0.2258 0.3972 -0.8928 +39728TIP3 OH229246 4.715 0.425 2.822 0.2628 -0.2893 -0.2987 +39728TIP3 H129247 4.657 0.436 2.897 -0.4789 -0.1425 -0.8845 +39728TIP3 H229248 4.695 0.338 2.788 -0.0909 0.0231 -0.9000 +39729TIP3 OH229249 1.265 10.315 0.729 -0.3003 -0.0924 0.9911 +39729TIP3 H129250 1.217 10.381 0.680 -0.8308 -0.7542 0.5993 +39729TIP3 H229251 1.204 10.284 0.796 -0.1364 -0.3366 1.0313 +39730TIP3 OH229252 2.659 8.188 22.226 -0.1394 -0.7342 -0.0391 +39730TIP3 H129253 2.654 8.107 22.276 -0.7445 -0.6688 0.0153 +39730TIP3 H229254 2.706 8.165 22.146 1.1029 -0.7692 0.6847 +39731TIP3 OH229255 6.965 6.582 2.711 0.4840 -0.3454 -0.4305 +39731TIP3 H129256 6.949 6.553 2.621 -0.4612 0.2683 -0.4750 +39731TIP3 H229257 6.969 6.501 2.762 2.7359 -0.8109 -1.2420 +39732TIP3 OH229258 4.512 0.506 18.918 0.2527 -0.1871 0.4627 +39732TIP3 H129259 4.467 0.570 18.973 -0.9437 -1.5905 1.1993 +39732TIP3 H229260 4.603 0.537 18.913 -0.8210 3.2052 -1.7409 +39733TIP3 OH229261 6.313 9.325 19.313 -0.8026 -0.2673 -0.2718 +39733TIP3 H129262 6.366 9.368 19.246 -0.1869 -1.5095 -0.6077 +39733TIP3 H229263 6.225 9.361 19.302 -0.3820 0.6379 -0.7569 +39734TIP3 OH229264 11.424 2.610 22.416 -0.0604 0.2595 0.0722 +39734TIP3 H129265 11.508 2.566 22.413 -0.8435 -1.3626 0.5805 +39734TIP3 H229266 11.425 2.671 22.343 2.0372 1.2334 0.8507 +39735TIP3 OH229267 4.474 10.678 21.874 0.4663 -0.5612 0.0134 +39735TIP3 H129268 4.532 10.754 21.869 -2.5635 2.0739 1.2138 +39735TIP3 H229269 4.471 10.656 21.968 -0.8619 -0.2024 0.0866 +39736TIP3 OH229270 3.301 4.051 22.242 -0.2088 0.3246 0.0076 +39736TIP3 H129271 3.308 3.956 22.231 -2.1421 0.2219 -0.7300 +39736TIP3 H229272 3.235 4.078 22.178 -1.0125 1.9161 1.4248 +39737TIP3 OH229273 2.914 8.469 21.715 -0.5992 -0.4498 0.1778 +39737TIP3 H129274 2.992 8.482 21.768 -0.5972 -1.1359 0.3500 +39737TIP3 H229275 2.902 8.552 21.668 1.2761 -0.9307 -1.2600 +39738TIP3 OH229276 9.988 6.136 21.852 -0.7526 0.3707 -0.2906 +39738TIP3 H129277 10.044 6.064 21.879 -0.1241 1.3308 1.0683 +39738TIP3 H229278 9.902 6.114 21.887 -0.1852 1.0734 1.6641 +39739TIP3 OH229279 11.451 6.149 1.486 0.8063 -0.1341 0.0164 +39739TIP3 H129280 11.490 6.226 1.526 0.2482 -0.3210 0.9622 +39739TIP3 H229281 11.384 6.184 1.426 0.0814 0.1193 0.9485 +39740TIP3 OH229282 4.374 7.799 1.460 -0.1993 0.3645 0.1776 +39740TIP3 H129283 4.419 7.735 1.406 -1.1244 0.4989 -0.7730 +39740TIP3 H229284 4.281 7.775 1.456 -0.4505 1.1731 0.6071 +39741TIP3 OH229285 0.206 11.280 21.793 0.0832 0.5222 -0.0515 +39741TIP3 H129286 0.189 11.355 21.850 -0.0093 0.5624 -0.1332 +39741TIP3 H229287 0.130 11.275 21.736 -0.6129 -0.5310 0.9160 +39742TIP3 OH229288 7.024 8.106 3.481 0.0193 0.4032 0.7639 +39742TIP3 H129289 7.099 8.060 3.444 -0.5443 1.1233 -1.4499 +39742TIP3 H229290 7.000 8.170 3.414 -0.6961 2.2844 2.7170 +39743TIP3 OH229291 4.786 10.925 20.856 -0.2172 -0.4848 -0.7989 +39743TIP3 H129292 4.812 10.847 20.906 2.4380 0.5469 -0.4046 +39743TIP3 H229293 4.827 10.913 20.770 -1.6872 -0.5212 -1.5278 +39744TIP3 OH229294 10.801 6.324 20.833 1.0502 0.5713 0.4495 +39744TIP3 H129295 10.818 6.233 20.807 -2.5541 0.0906 -0.8302 +39744TIP3 H229296 10.883 6.369 20.817 2.7616 -2.2882 0.3837 +39745TIP3 OH229297 9.501 5.291 19.760 0.2952 0.3621 0.1139 +39745TIP3 H129298 9.585 5.300 19.715 0.5434 -0.8445 0.3263 +39745TIP3 H229299 9.489 5.375 19.805 0.9091 0.9065 -0.7099 +39746TIP3 OH229300 6.956 10.149 1.980 0.0007 0.5501 0.2182 +39746TIP3 H129301 6.969 10.244 1.981 0.5106 0.4822 0.0432 +39746TIP3 H229302 6.891 10.135 1.911 0.2873 0.7245 -0.0881 +39747TIP3 OH229303 10.731 0.059 0.114 -0.3829 -0.1621 -0.0423 +39747TIP3 H129304 10.806 0.035 0.169 -0.2341 -0.6541 -0.4464 +39747TIP3 H229305 10.712 0.150 0.136 0.8537 0.2273 -0.5224 +39748TIP3 OH229306 2.639 7.431 21.582 0.4074 -0.3234 -0.6351 +39748TIP3 H129307 2.713 7.480 21.546 0.8765 0.0475 0.7326 +39748TIP3 H229308 2.676 7.385 21.658 -0.4527 -1.2851 -0.7769 +39749TIP3 OH229309 1.882 9.879 0.816 -0.0259 -0.2232 -0.0127 +39749TIP3 H129310 1.820 9.924 0.759 -0.6917 -2.4120 -1.1675 +39749TIP3 H229311 1.961 9.870 0.763 -0.3481 -1.4913 -0.3274 +39750TIP3 OH229312 0.124 10.258 1.742 -0.4692 0.7187 -0.1713 +39750TIP3 H129313 0.060 10.322 1.772 -0.2265 1.7432 -1.7169 +39750TIP3 H229314 0.088 10.173 1.768 -3.1630 1.1273 -2.1563 +39751TIP3 OH229315 7.810 1.588 19.014 0.4577 0.1730 -0.2120 +39751TIP3 H129316 7.823 1.515 18.955 0.4298 -0.0843 0.1005 +39751TIP3 H229317 7.826 1.666 18.960 -0.2130 -0.0367 -0.7210 +39752TIP3 OH229318 9.592 9.899 3.675 0.3823 -0.5126 -0.6094 +39752TIP3 H129319 9.636 9.840 3.736 1.0115 0.1004 -0.4618 +39752TIP3 H229320 9.518 9.934 3.725 1.3289 0.5641 0.0694 +39753TIP3 OH229321 4.110 1.798 3.572 0.4549 -0.2857 -0.3191 +39753TIP3 H129322 4.185 1.856 3.574 0.5473 -0.3747 2.3996 +39753TIP3 H229323 4.040 1.847 3.615 -0.7050 -0.6886 -1.6519 +39754TIP3 OH229324 1.791 6.008 1.168 0.3195 -0.2370 -0.5170 +39754TIP3 H129325 1.719 6.016 1.106 -0.9238 1.2330 1.0310 +39754TIP3 H229326 1.771 6.070 1.238 2.1721 -1.0767 0.8786 +39755TIP3 OH229327 8.963 1.357 18.591 0.0197 -0.0734 0.4772 +39755TIP3 H129328 8.959 1.451 18.574 -0.2493 -0.0058 0.9008 +39755TIP3 H229329 9.020 1.349 18.668 0.0986 -0.2611 0.3982 +39756TIP3 OH229330 10.491 10.612 20.257 0.0102 0.4204 -0.5316 +39756TIP3 H129331 10.561 10.675 20.244 -0.1281 1.0852 1.5595 +39756TIP3 H229332 10.411 10.664 20.260 -0.4442 -0.1840 -1.5355 +39757TIP3 OH229333 3.820 3.076 2.959 0.6609 0.0972 0.0506 +39757TIP3 H129334 3.832 2.992 3.004 -2.4636 -0.6117 -0.2068 +39757TIP3 H229335 3.779 3.132 3.024 -1.9264 -0.2601 -1.1568 +39758TIP3 OH229336 3.016 8.578 2.592 0.2657 -0.1594 0.2475 +39758TIP3 H129337 3.079 8.636 2.634 0.4827 0.4314 -0.8547 +39758TIP3 H229338 3.060 8.493 2.588 1.1713 0.3350 -0.8611 +39759TIP3 OH229339 9.921 6.778 21.409 -0.6676 -0.2187 -0.0605 +39759TIP3 H129340 9.987 6.845 21.393 -1.6727 0.7090 -0.4302 +39759TIP3 H229341 9.939 6.711 21.343 0.1582 -0.1775 0.1151 +39760TIP3 OH229342 5.305 6.146 22.363 0.2478 0.5664 0.4742 +39760TIP3 H129343 5.242 6.214 22.387 0.3428 -0.0498 2.6644 +39760TIP3 H229344 5.266 6.065 22.395 0.9900 -0.1772 -0.4492 +39761TIP3 OH229345 0.615 11.558 0.629 -0.1296 0.2819 0.2405 +39761TIP3 H129346 0.541 11.617 0.642 -0.4152 -0.3590 1.7982 +39761TIP3 H229347 0.575 11.473 0.612 0.2185 -0.0510 0.9992 +39762TIP3 OH229348 2.319 10.357 3.041 0.2604 -0.1939 -0.8345 +39762TIP3 H129349 2.291 10.418 2.971 -1.5211 0.0229 0.0045 +39762TIP3 H229350 2.342 10.277 2.995 -0.8919 -0.0548 -1.7148 +39763TIP3 OH229351 10.839 9.513 19.347 0.0099 0.6930 -0.0936 +39763TIP3 H129352 10.821 9.428 19.389 2.7642 0.2492 0.3784 +39763TIP3 H229353 10.790 9.510 19.265 -1.8917 -0.3026 0.9952 +39764TIP3 OH229354 3.662 11.007 20.665 -0.3348 -0.2213 -0.6102 +39764TIP3 H129355 3.685 11.064 20.592 -0.0100 0.6334 0.1418 +39764TIP3 H229356 3.746 10.973 20.697 -0.2484 1.1000 0.6879 +39765TIP3 OH229357 9.727 7.347 0.535 -0.3900 -0.9016 0.5496 +39765TIP3 H129358 9.659 7.314 0.477 -0.5487 1.1896 -0.5559 +39765TIP3 H229359 9.759 7.426 0.492 -0.6995 0.9238 3.4002 +39766TIP3 OH229360 5.687 1.542 20.147 0.3166 0.1722 0.0282 +39766TIP3 H129361 5.682 1.492 20.065 0.4457 -1.5976 1.0578 +39766TIP3 H229362 5.754 1.498 20.198 -2.4131 -1.2464 2.6770 +39767TIP3 OH229363 9.378 0.441 21.386 -0.1207 0.6033 0.2742 +39767TIP3 H129364 9.401 0.428 21.294 1.5922 -0.9607 0.8731 +39767TIP3 H229365 9.295 0.395 21.396 0.2848 -0.2538 -0.2297 +39768TIP3 OH229366 9.531 11.271 18.823 -0.3945 0.0755 0.1874 +39768TIP3 H129367 9.578 11.355 18.821 -1.0891 0.4886 -2.3122 +39768TIP3 H229368 9.580 11.215 18.764 -0.2720 -1.1335 1.3936 +39769TIP3 OH229369 10.850 5.488 19.258 0.5777 -0.0555 0.5402 +39769TIP3 H129370 10.789 5.472 19.330 -0.3446 0.2464 -0.1485 +39769TIP3 H229371 10.816 5.436 19.186 1.8879 -0.9044 0.5026 +39770TIP3 OH229372 6.053 4.535 2.725 -0.1238 0.3383 0.4769 +39770TIP3 H129373 6.096 4.450 2.721 -2.8317 -1.1702 0.8193 +39770TIP3 H229374 6.111 4.590 2.778 1.3857 -1.4813 0.7952 +39771TIP3 OH229375 3.208 0.883 2.523 0.5041 0.3686 0.1384 +39771TIP3 H129376 3.186 0.923 2.607 -0.6223 -0.0488 0.0560 +39771TIP3 H229377 3.239 0.955 2.469 -0.0227 0.8594 0.4877 +39772TIP3 OH229378 7.005 0.788 3.531 -0.0431 0.7060 -0.0377 +39772TIP3 H129379 7.081 0.847 3.527 -0.4757 1.3446 0.8727 +39772TIP3 H229380 6.931 0.846 3.546 -0.7783 0.1218 -1.2848 +39773TIP3 OH229381 7.898 8.004 2.234 0.0705 -0.0239 -0.4782 +39773TIP3 H129382 7.823 7.964 2.190 -0.8060 1.6333 -0.5645 +39773TIP3 H229383 7.966 8.008 2.167 -0.7412 1.0739 -1.2536 +39774TIP3 OH229384 7.716 6.722 19.841 -0.3677 -0.3211 0.1403 +39774TIP3 H129385 7.780 6.653 19.825 0.4914 1.0408 -3.0982 +39774TIP3 H229386 7.763 6.788 19.891 0.0091 -0.3957 -0.1151 +39775TIP3 OH229387 10.951 5.727 0.947 0.5572 -0.2768 0.1807 +39775TIP3 H129388 10.900 5.749 0.869 0.8610 1.0728 0.3500 +39775TIP3 H229389 10.899 5.659 0.990 -0.9387 0.8050 0.1642 +39776TIP3 OH229390 7.277 8.402 22.468 0.1222 0.1173 -0.1031 +39776TIP3 H129391 7.263 8.427 22.560 1.5472 0.6970 -0.0208 +39776TIP3 H229392 7.279 8.307 22.469 -0.0461 0.1171 0.4511 +39777TIP3 OH229393 2.929 6.235 19.485 -0.3208 -0.4437 0.0917 +39777TIP3 H129394 2.940 6.326 19.458 1.3048 -0.2843 1.1390 +39777TIP3 H229395 3.001 6.219 19.546 0.0854 -2.7401 -0.8694 +39778TIP3 OH229396 0.611 3.014 21.669 0.2684 -0.2789 -0.0569 +39778TIP3 H129397 0.534 3.017 21.612 0.5927 -0.6641 -0.5259 +39778TIP3 H229398 0.670 3.079 21.632 -0.0855 0.4825 0.6924 +39779TIP3 OH229399 9.374 8.414 19.722 0.5207 -0.1441 -0.0780 +39779TIP3 H129400 9.398 8.506 19.712 -0.9305 0.1370 -1.3396 +39779TIP3 H229401 9.286 8.408 19.686 1.1920 -2.3351 -1.5622 +39780TIP3 OH229402 5.060 9.442 20.825 -0.2995 -0.1243 0.1575 +39780TIP3 H129403 5.116 9.367 20.806 0.0827 0.6499 -2.0794 +39780TIP3 H229404 5.119 9.517 20.825 -1.1440 0.5979 -1.3995 +39781TIP3 OH229405 4.518 10.550 1.734 0.4738 0.2494 0.0406 +39781TIP3 H129406 4.437 10.553 1.682 -0.4523 -0.5681 1.3708 +39781TIP3 H229407 4.583 10.514 1.674 -0.3467 0.1160 -0.8121 +39782TIP3 OH229408 4.212 4.159 21.030 0.0555 -0.6145 -0.0215 +39782TIP3 H129409 4.291 4.139 20.980 0.6301 0.9216 0.2074 +39782TIP3 H229410 4.245 4.194 21.113 -0.8637 -0.2670 0.2107 +39783TIP3 OH229411 9.082 7.760 19.496 0.7432 -0.1983 -0.2532 +39783TIP3 H129412 9.175 7.759 19.475 1.1437 -0.8607 1.4395 +39783TIP3 H229413 9.074 7.706 19.574 -1.4269 -2.2781 -1.7789 +39784TIP3 OH229414 5.195 3.801 1.529 0.3668 0.1376 0.1397 +39784TIP3 H129415 5.281 3.787 1.568 0.9917 -1.4079 -1.6603 +39784TIP3 H229416 5.133 3.759 1.589 1.2263 -1.5625 -0.1191 +39785TIP3 OH229417 2.691 1.645 1.587 -0.5407 0.5198 -0.0334 +39785TIP3 H129418 2.694 1.741 1.581 -0.7836 0.5191 -0.1839 +39785TIP3 H229419 2.783 1.618 1.585 -0.4006 0.8249 1.3422 +39786TIP3 OH229420 7.581 8.142 2.898 0.2398 -0.0740 0.4871 +39786TIP3 H129421 7.495 8.175 2.924 0.1364 0.7239 -0.7730 +39786TIP3 H229422 7.641 8.178 2.963 -0.0905 1.3011 0.0679 +39787TIP3 OH229423 9.779 10.216 21.412 -0.0137 0.8277 -0.1773 +39787TIP3 H129424 9.853 10.159 21.436 -0.3524 -0.2054 -1.4611 +39787TIP3 H229425 9.750 10.182 21.327 -2.3475 0.8360 0.5618 +39788TIP3 OH229426 11.031 3.141 2.589 -0.0518 0.6356 0.7589 +39788TIP3 H129427 11.053 3.143 2.683 0.9103 -1.7089 0.6475 +39788TIP3 H229428 11.116 3.132 2.545 -0.6443 -0.6971 -0.1753 +39789TIP3 OH229429 10.402 2.211 3.341 -0.3843 0.2758 -0.2173 +39789TIP3 H129430 10.479 2.207 3.284 -0.2729 -1.4545 -0.0022 +39789TIP3 H229431 10.431 2.259 3.418 0.2863 0.2301 -0.4345 +39790TIP3 OH229432 11.350 11.197 19.934 0.5768 0.0097 -0.2794 +39790TIP3 H129433 11.268 11.246 19.937 -0.9419 -2.2161 -1.8835 +39790TIP3 H229434 11.387 11.206 20.022 -1.8032 0.4259 0.7461 +39791TIP3 OH229435 1.725 4.294 20.679 -0.3512 0.4440 -0.0273 +39791TIP3 H129436 1.661 4.239 20.634 1.1518 -0.9777 -0.5196 +39791TIP3 H229437 1.806 4.281 20.630 -0.2907 4.7248 -1.4974 +39792TIP3 OH229438 8.168 1.204 20.391 -0.7831 -0.0898 0.2913 +39792TIP3 H129439 8.110 1.247 20.454 -0.6787 0.1387 0.2324 +39792TIP3 H229440 8.255 1.237 20.411 -0.7206 -0.1644 0.1526 +39793TIP3 OH229441 2.200 1.583 0.443 0.8498 -0.3781 -0.3395 +39793TIP3 H129442 2.155 1.501 0.461 -0.3223 0.3466 0.1701 +39793TIP3 H229443 2.168 1.609 0.357 0.5008 -0.0079 -0.1031 +39794TIP3 OH229444 3.891 3.860 19.011 0.8822 -0.8096 -0.3495 +39794TIP3 H129445 3.857 3.847 18.923 -1.7122 -1.3461 0.6470 +39794TIP3 H229446 3.845 3.796 19.065 0.8649 0.8448 1.7416 +39795TIP3 OH229447 3.853 11.006 20.040 0.1670 -0.1064 -0.1703 +39795TIP3 H129448 3.764 10.973 20.028 1.0762 -3.3171 0.7892 +39795TIP3 H229449 3.905 10.961 19.974 1.0971 1.9979 -0.9606 +39796TIP3 OH229450 9.085 8.484 22.090 -0.1114 0.3653 -0.0619 +39796TIP3 H129451 9.128 8.408 22.052 -1.3952 0.5368 -2.0243 +39796TIP3 H229452 9.065 8.459 22.180 2.1349 -0.4630 0.2670 +39797TIP3 OH229453 6.634 9.260 0.858 0.3673 -0.4180 0.4073 +39797TIP3 H129454 6.690 9.239 0.783 -0.4049 -1.2167 0.0354 +39797TIP3 H229455 6.670 9.209 0.930 0.2011 -0.8327 0.1985 +39798TIP3 OH229456 5.584 6.056 4.307 -0.2664 -0.0404 0.3355 +39798TIP3 H129457 5.497 6.016 4.308 -0.7722 1.0304 1.3940 +39798TIP3 H229458 5.628 6.017 4.382 -0.7812 1.3779 1.4065 +39799TIP3 OH229459 3.154 1.680 1.070 0.7866 -0.1449 -0.2570 +39799TIP3 H129460 3.104 1.717 0.998 -0.7645 -3.2481 -0.9543 +39799TIP3 H229461 3.243 1.713 1.057 0.1727 0.7592 -2.5748 +39800TIP3 OH229462 5.589 10.827 0.858 -0.2873 0.1566 0.3246 +39800TIP3 H129463 5.522 10.876 0.905 0.3939 1.2992 0.1433 +39800TIP3 H229464 5.669 10.877 0.872 0.5170 -1.1170 0.4374 +39801TIP3 OH229465 6.601 3.086 0.940 0.1140 -0.4173 0.1714 +39801TIP3 H129466 6.653 3.035 0.878 -1.0574 -1.5499 0.0980 +39801TIP3 H229467 6.629 3.055 1.027 1.4791 0.8997 0.2398 +39802TIP3 OH229468 10.922 10.365 20.201 0.2145 0.1826 -0.0704 +39802TIP3 H129469 10.938 10.444 20.253 -1.2641 0.9449 -0.7221 +39802TIP3 H229470 10.853 10.319 20.249 -0.4901 0.4136 -0.8461 +39803TIP3 OH229471 2.032 11.173 20.602 0.7059 0.1364 0.0425 +39803TIP3 H129472 2.069 11.200 20.518 1.1602 0.6038 0.3900 +39803TIP3 H229473 2.064 11.084 20.615 0.6120 0.0527 -0.2910 +39804TIP3 OH229474 0.810 3.998 20.831 0.3949 0.2365 0.1498 +39804TIP3 H129475 0.753 3.930 20.796 0.5831 -0.2138 0.6991 +39804TIP3 H229476 0.753 4.074 20.843 0.1690 0.1613 -0.4077 +39805TIP3 OH229477 0.260 2.766 0.198 0.5649 0.1225 -0.0466 +39805TIP3 H129478 0.214 2.848 0.220 0.8170 -0.1524 1.6463 +39805TIP3 H229479 0.216 2.700 0.250 1.7839 -0.4439 0.2832 +39806TIP3 OH229480 2.375 4.869 19.158 0.0081 -0.4803 0.0314 +39806TIP3 H129481 2.341 4.825 19.080 -0.2645 -0.4283 0.1197 +39806TIP3 H229482 2.467 4.885 19.138 -0.7487 2.5074 -1.6401 +39807TIP3 OH229483 6.403 9.462 21.209 0.7256 -0.1764 0.0157 +39807TIP3 H129484 6.483 9.514 21.207 0.2219 0.6072 0.1224 +39807TIP3 H229485 6.351 9.500 21.279 -0.2307 0.0514 -0.8103 +39808TIP3 OH229486 5.885 8.541 1.940 -0.2867 0.0161 0.4537 +39808TIP3 H129487 5.910 8.610 1.878 2.0466 -1.5677 -0.5343 +39808TIP3 H229488 5.920 8.570 2.024 0.8997 -0.0315 -0.0011 +39809TIP3 OH229489 9.891 7.999 1.561 -0.2151 0.0644 -0.0899 +39809TIP3 H129490 9.925 7.993 1.472 -1.8771 1.2819 -0.8567 +39809TIP3 H229491 9.936 7.929 1.608 0.6173 -0.6829 -1.8919 +39810TIP3 OH229492 2.838 4.973 19.594 -0.1713 0.6603 -0.0937 +39810TIP3 H129493 2.816 4.909 19.526 1.4071 -0.0187 0.0035 +39810TIP3 H229494 2.868 5.050 19.545 -1.8067 1.2631 -0.2035 +39811TIP3 OH229495 4.081 6.019 19.131 0.2893 -0.2290 -0.3147 +39811TIP3 H129496 4.048 6.006 19.220 -1.3410 0.8861 -0.7032 +39811TIP3 H229497 4.003 6.044 19.080 1.5594 1.4963 -1.5305 +39812TIP3 OH229498 2.954 7.153 19.997 0.8527 -0.3010 -0.2708 +39812TIP3 H129499 2.913 7.085 20.050 0.6572 0.4669 0.5835 +39812TIP3 H229500 3.042 7.162 20.033 0.6240 0.4233 0.1301 +39813TIP3 OH229501 5.915 10.917 2.843 0.2872 -0.9150 -0.3168 +39813TIP3 H129502 5.872 10.971 2.908 -0.2391 2.1766 -2.9509 +39813TIP3 H229503 6.001 10.956 2.832 1.1293 -2.6230 -0.1173 +39814TIP3 OH229504 6.201 6.049 21.219 -0.0625 -0.0906 0.3430 +39814TIP3 H129505 6.167 6.134 21.191 -1.2608 -0.6789 -0.0218 +39814TIP3 H229506 6.176 6.042 21.311 -0.3585 -0.2388 0.2523 +39815TIP3 OH229507 4.298 8.707 0.698 -0.2538 0.3984 0.1387 +39815TIP3 H129508 4.373 8.740 0.747 -1.1043 1.1213 0.9807 +39815TIP3 H229509 4.260 8.784 0.657 0.1736 -0.1299 -1.3411 +39816TIP3 OH229510 2.934 8.170 19.593 0.3505 0.6875 0.0422 +39816TIP3 H129511 2.842 8.196 19.582 0.4846 1.5280 0.7851 +39816TIP3 H229512 2.965 8.223 19.666 1.3673 0.2325 -0.0463 +39817TIP3 OH229513 4.253 8.178 3.159 0.2427 -0.1868 -0.1129 +39817TIP3 H129514 4.246 8.120 3.235 -1.5571 0.6272 0.3913 +39817TIP3 H229515 4.307 8.251 3.190 -0.4353 0.1128 0.3738 +39818TIP3 OH229516 7.695 0.639 19.350 -0.4201 -0.3822 0.6847 +39818TIP3 H129517 7.714 0.696 19.275 0.0662 -0.7593 0.5111 +39818TIP3 H229518 7.636 0.690 19.405 -0.8602 -0.1320 -0.0002 +39819TIP3 OH229519 2.398 5.121 20.971 -0.2117 0.1097 -0.3253 +39819TIP3 H129520 2.412 5.202 21.020 0.8120 0.4189 -1.1019 +39819TIP3 H229521 2.473 5.115 20.912 -0.0415 -1.6466 0.0179 +39820TIP3 OH229522 9.975 3.887 21.644 -0.4099 -0.0723 -0.3348 +39820TIP3 H129523 9.957 3.810 21.589 2.5414 -0.4630 -0.8890 +39820TIP3 H229524 9.946 3.861 21.731 1.4452 -2.3046 -0.2827 +39821TIP3 OH229525 6.685 11.537 21.831 -0.4415 -0.1043 0.2665 +39821TIP3 H129526 6.621 11.567 21.767 -0.4124 -1.2294 -0.3200 +39821TIP3 H229527 6.638 11.540 21.915 -0.9679 -0.0520 -0.0248 +39822TIP3 OH229528 8.621 4.727 3.744 0.3210 -0.5624 0.1007 +39822TIP3 H129529 8.639 4.818 3.721 -0.9428 0.4199 2.5383 +39822TIP3 H229530 8.625 4.680 3.661 0.4300 1.8077 -1.3497 +39823TIP3 OH229531 0.880 5.840 0.730 -0.1123 -0.3452 -0.2235 +39823TIP3 H129532 0.974 5.823 0.727 -0.3535 -1.9774 0.3625 +39823TIP3 H229533 0.868 5.892 0.810 0.2664 -0.1551 -0.2855 +39824TIP3 OH229534 8.647 10.758 21.676 -0.1185 0.8677 0.1401 +39824TIP3 H129535 8.643 10.696 21.750 0.6893 -0.2526 -0.7171 +39824TIP3 H229536 8.565 10.808 21.683 0.2032 1.2278 2.1367 +39825TIP3 OH229537 4.196 6.279 2.349 0.0879 -0.3577 -0.0267 +39825TIP3 H129538 4.268 6.274 2.286 -1.2867 1.5916 -1.9034 +39825TIP3 H229539 4.119 6.250 2.299 -0.8406 -0.0934 1.1976 +39826TIP3 OH229540 4.586 10.515 19.355 0.4539 -0.1781 0.1445 +39826TIP3 H129541 4.638 10.435 19.355 0.5946 -0.1350 -1.7409 +39826TIP3 H229542 4.644 10.582 19.319 -0.2391 0.3497 -0.0140 +39827TIP3 OH229543 5.647 4.312 21.122 0.4880 0.1444 -0.1047 +39827TIP3 H129544 5.599 4.352 21.195 -0.0991 -0.3705 -0.1948 +39827TIP3 H229545 5.715 4.260 21.165 -0.4801 -0.9775 0.1612 +39828TIP3 OH229546 5.292 2.561 22.329 -0.0798 0.1255 0.5562 +39828TIP3 H129547 5.281 2.623 22.401 0.8854 -0.5117 1.2743 +39828TIP3 H229548 5.267 2.476 22.365 -1.0319 0.0187 -0.3119 +39829TIP3 OH229549 10.163 8.749 22.130 -0.4227 0.0212 -0.4499 +39829TIP3 H129550 10.219 8.710 22.063 -0.5658 -0.7251 -0.1516 +39829TIP3 H229551 10.102 8.805 22.082 1.9016 2.5875 -0.6143 +39830TIP3 OH229552 9.052 4.209 2.014 -0.3817 -0.0378 -0.6690 +39830TIP3 H129553 9.041 4.274 1.944 0.4932 0.7590 -0.0886 +39830TIP3 H229554 9.135 4.166 1.994 -0.9501 -0.9991 -1.0443 +39831TIP3 OH229555 7.273 5.573 18.998 -0.0440 0.2216 0.3736 +39831TIP3 H129556 7.271 5.519 19.077 -0.1004 -0.7047 -0.2449 +39831TIP3 H229557 7.356 5.551 18.956 -0.7117 -0.4873 -0.6246 +39832TIP3 OH229558 1.261 4.327 1.697 0.2303 0.3779 -0.0742 +39832TIP3 H129559 1.329 4.295 1.755 -0.6574 -1.0216 0.2609 +39832TIP3 H229560 1.190 4.355 1.755 -0.6035 -0.8900 -0.4241 +39833TIP3 OH229561 9.462 8.953 21.391 0.2040 0.0035 0.1078 +39833TIP3 H129562 9.441 8.918 21.478 0.8654 1.1728 0.7724 +39833TIP3 H229563 9.377 8.958 21.347 -0.1576 -0.5311 0.7165 +39834TIP3 OH229564 10.401 9.305 21.285 0.1456 -0.6877 -0.1052 +39834TIP3 H129565 10.345 9.252 21.343 0.8442 -1.2045 0.1045 +39834TIP3 H229566 10.346 9.321 21.209 -0.7765 -0.0376 0.6612 +39835TIP3 OH229567 1.309 8.843 0.232 -0.4081 -0.0596 -0.2866 +39835TIP3 H129568 1.253 8.838 0.154 0.1723 -0.9141 -0.6624 +39835TIP3 H229569 1.258 8.895 0.294 -0.9331 0.5382 -1.1894 +39836TIP3 OH229570 6.349 6.603 2.293 0.3562 -0.3189 -0.1526 +39836TIP3 H129571 6.362 6.675 2.356 0.7008 0.0461 -0.6298 +39836TIP3 H229572 6.298 6.643 2.222 -0.7630 -0.9491 0.2787 +39837TIP3 OH229573 9.082 7.266 0.650 0.1296 0.8260 -0.3109 +39837TIP3 H129574 9.141 7.191 0.653 -0.7850 -0.0237 -1.8768 +39837TIP3 H229575 9.107 7.319 0.725 1.8976 -0.2202 -0.0850 +39838TIP3 OH229576 1.051 7.337 20.046 -0.2256 0.4923 0.5348 +39838TIP3 H129577 1.043 7.247 20.080 -1.1581 0.5092 0.3801 +39838TIP3 H229578 1.015 7.332 19.958 2.1053 0.4701 -0.4857 +39839TIP3 OH229579 9.345 7.675 22.395 -0.2762 0.8158 0.3165 +39839TIP3 H129580 9.288 7.640 22.463 1.8172 -1.4081 1.0746 +39839TIP3 H229581 9.428 7.693 22.439 0.2385 2.1565 -1.1033 +39840TIP3 OH229582 6.490 4.537 1.080 -0.1918 -0.0691 0.3060 +39840TIP3 H129583 6.450 4.607 1.029 0.7700 -0.8877 -1.6687 +39840TIP3 H229584 6.484 4.567 1.171 -1.2042 1.8310 -0.3352 +39841TIP3 OH229585 8.374 10.246 21.961 -0.2725 0.4675 0.1694 +39841TIP3 H129586 8.455 10.207 21.994 -0.1054 0.8232 0.1835 +39841TIP3 H229587 8.384 10.245 21.866 -1.3052 -1.7652 0.0138 +39842TIP3 OH229588 10.340 11.186 4.053 -0.0097 -0.2800 0.3021 +39842TIP3 H129589 10.375 11.168 3.965 0.8441 -0.3552 0.6480 +39842TIP3 H229590 10.408 11.240 4.095 -1.9395 2.8935 -0.3059 +39843TIP3 OH229591 4.378 9.986 3.393 -0.1996 0.1457 0.2351 +39843TIP3 H129592 4.380 9.955 3.484 -2.8249 -0.0636 0.2775 +39843TIP3 H229593 4.402 10.078 3.398 -0.7733 0.2514 1.1975 +39844TIP3 OH229594 10.397 6.766 18.538 -0.1943 0.0131 0.2163 +39844TIP3 H129595 10.378 6.682 18.580 -0.1713 -0.9263 -1.5588 +39844TIP3 H229596 10.487 6.757 18.507 1.1374 2.0970 3.1251 +39845TIP3 OH229597 11.199 0.716 20.760 -0.0638 0.0686 -0.4572 +39845TIP3 H129598 11.220 0.636 20.807 -1.4520 -0.3248 -0.4682 +39845TIP3 H229599 11.217 0.695 20.668 -2.0353 -0.8626 -0.6916 +39846TIP3 OH229600 0.110 8.146 21.677 -0.0644 -0.6574 -0.1859 +39846TIP3 H129601 0.069 8.132 21.762 0.8633 -0.1088 0.3617 +39846TIP3 H229602 0.050 8.206 21.632 0.6109 0.9993 1.0126 +39847TIP3 OH229603 4.353 9.871 21.557 -0.0549 0.5384 -0.0375 +39847TIP3 H129604 4.362 9.930 21.632 0.8698 2.4156 -1.5415 +39847TIP3 H229605 4.358 9.783 21.595 -2.0292 1.3424 2.3545 +39848TIP3 OH229606 0.872 0.401 20.996 0.4319 -0.1617 0.0455 +39848TIP3 H129607 0.930 0.328 21.018 0.1232 0.2641 2.6773 +39848TIP3 H229608 0.923 0.479 21.019 0.4592 0.4741 -1.9846 +39849TIP3 OH229609 6.365 6.827 20.424 0.8188 -0.3228 0.3761 +39849TIP3 H129610 6.370 6.905 20.478 2.1597 -1.4563 1.9739 +39849TIP3 H229611 6.301 6.850 20.355 1.5045 2.3054 0.4914 +39850TIP3 OH229612 0.310 3.334 19.985 -0.2664 0.2193 -0.3182 +39850TIP3 H129613 0.373 3.265 20.005 -0.1609 0.2244 -0.6171 +39850TIP3 H229614 0.225 3.293 19.995 -0.2234 0.2907 0.3720 +39851TIP3 OH229615 9.808 8.524 19.106 -0.8048 0.1191 0.2565 +39851TIP3 H129616 9.729 8.506 19.054 -0.3667 -1.0613 -0.0281 +39851TIP3 H229617 9.814 8.619 19.108 -0.2679 0.2558 -2.7679 +39852TIP3 OH229618 9.880 3.112 1.366 0.7972 0.2664 -0.6963 +39852TIP3 H129619 9.961 3.142 1.407 0.6992 -0.6527 0.2350 +39852TIP3 H229620 9.908 3.051 1.298 0.9154 0.3539 -0.7233 +39853TIP3 OH229621 8.506 7.982 19.630 -0.1032 1.1965 -0.4145 +39853TIP3 H129622 8.411 7.994 19.638 -0.4377 -0.4158 -1.4188 +39853TIP3 H229623 8.531 7.937 19.711 0.2611 3.6955 0.9390 +39854TIP3 OH229624 0.532 8.668 1.784 0.1998 -0.5985 -0.6244 +39854TIP3 H129625 0.620 8.636 1.805 -0.2365 -0.3801 1.8127 +39854TIP3 H229626 0.489 8.594 1.743 0.7433 -1.5879 0.5078 +39855TIP3 OH229627 8.701 8.534 4.260 -0.3131 -0.6047 -0.6478 +39855TIP3 H129628 8.643 8.573 4.326 0.4193 1.6192 -1.2198 +39855TIP3 H229629 8.762 8.480 4.311 -0.4916 0.1331 0.3874 +39856TIP3 OH229630 10.256 3.696 0.102 0.1174 -0.4445 -0.0475 +39856TIP3 H129631 10.290 3.783 0.123 0.4748 -0.4884 -0.4408 +39856TIP3 H229632 10.209 3.669 0.181 0.7091 -0.2455 0.3744 +39857TIP3 OH229633 8.839 7.800 21.632 0.5137 0.2618 0.5272 +39857TIP3 H129634 8.839 7.780 21.538 0.6164 1.5878 0.2301 +39857TIP3 H229635 8.795 7.725 21.671 1.3601 -0.7941 -0.4619 +39858TIP3 OH229636 4.878 0.920 2.468 -0.1328 -0.1645 -0.1620 +39858TIP3 H129637 4.807 0.874 2.513 0.6460 -0.9298 0.3186 +39858TIP3 H229638 4.912 0.856 2.404 0.1009 0.2014 -0.4092 +39859TIP3 OH229639 11.462 3.054 0.140 -0.5052 -0.6106 -0.0357 +39859TIP3 H129640 11.514 3.134 0.129 -1.9475 0.2253 -1.3533 +39859TIP3 H229641 11.458 3.040 0.234 -0.5341 1.1287 0.2524 +39860TIP3 OH229642 0.904 5.680 21.351 -0.0261 0.5851 0.6843 +39860TIP3 H129643 0.841 5.608 21.343 0.9964 -0.2733 -0.0230 +39860TIP3 H229644 0.933 5.676 21.442 -0.0145 0.1273 0.6637 +39861TIP3 OH229645 7.014 8.391 3.539 -0.2060 0.6595 -0.7154 +39861TIP3 H129646 7.101 8.411 3.506 1.4818 -0.6363 2.5022 +39861TIP3 H229647 6.994 8.304 3.504 1.7915 -0.9430 1.8207 +39862TIP3 OH229648 7.285 0.218 3.130 0.4522 -0.4409 -0.0936 +39862TIP3 H129649 7.356 0.156 3.147 0.2487 -0.4324 0.8115 +39862TIP3 H229650 7.219 0.197 3.196 0.6060 1.0965 0.5821 +39863TIP3 OH229651 8.470 6.311 20.324 -0.0661 0.3640 -0.1228 +39863TIP3 H129652 8.495 6.337 20.235 1.4222 -1.0048 -0.1536 +39863TIP3 H229653 8.497 6.220 20.330 -0.1467 0.4337 1.7458 +39864TIP3 OH229654 6.473 3.878 20.852 -0.0516 -0.4671 0.7600 +39864TIP3 H129655 6.531 3.953 20.861 -0.0499 -0.7141 5.1560 +39864TIP3 H229656 6.531 3.803 20.840 0.1230 -0.1504 -0.5059 +39865TIP3 OH229657 2.390 0.159 0.264 0.2586 -0.5398 0.1511 +39865TIP3 H129658 2.413 0.250 0.285 0.4047 -0.7651 1.0156 +39865TIP3 H229659 2.424 0.145 0.176 3.0844 -0.7158 1.1806 +39866TIP3 OH229660 9.633 4.040 19.591 0.9512 -0.3230 0.1866 +39866TIP3 H129661 9.673 3.961 19.555 1.7913 -0.4654 1.3776 +39866TIP3 H229662 9.677 4.053 19.675 1.2239 1.7298 -0.2259 +39867TIP3 OH229663 10.934 1.680 21.485 -0.3083 0.0521 0.3027 +39867TIP3 H129664 10.995 1.649 21.551 1.8577 0.7605 -1.2626 +39867TIP3 H229665 10.854 1.702 21.533 -1.3170 -5.5384 1.9191 +39868TIP3 OH229666 1.650 0.961 22.339 -0.3643 -0.3743 -0.1653 +39868TIP3 H129667 1.592 0.949 22.264 -0.8445 0.1665 0.1123 +39868TIP3 H229668 1.601 0.924 22.413 -0.2984 -0.0347 0.0485 +39869TIP3 OH229669 7.364 0.874 19.187 0.1443 0.1280 -0.0356 +39869TIP3 H129670 7.397 0.897 19.274 -0.3375 1.7131 -0.2407 +39869TIP3 H229671 7.402 0.939 19.128 -1.1031 0.3039 -0.6965 +39870TIP3 OH229672 8.194 7.350 1.380 0.2648 0.3349 0.3882 +39870TIP3 H129673 8.199 7.370 1.287 1.4420 -2.4126 -0.2487 +39870TIP3 H229674 8.154 7.263 1.384 0.5640 0.2317 2.4262 +39871TIP3 OH229675 10.704 7.181 0.020 0.5922 0.4563 -0.1600 +39871TIP3 H129676 10.748 7.143 0.096 0.0476 -1.0057 -0.5481 +39871TIP3 H229677 10.695 7.274 0.042 0.3741 0.0512 1.5909 +39872TIP3 OH229678 0.813 4.524 2.244 0.3952 0.6129 -0.2336 +39872TIP3 H129679 0.830 4.472 2.166 0.0950 1.5085 -0.9112 +39872TIP3 H229680 0.786 4.460 2.310 -0.4814 -0.0432 -1.1922 +39873TIP3 OH229681 3.142 10.591 19.133 0.1076 -0.4443 -0.5957 +39873TIP3 H129682 3.066 10.534 19.123 -1.9346 2.1082 -0.4926 +39873TIP3 H229683 3.131 10.659 19.067 1.3190 0.9854 0.5904 +39874TIP3 OH229684 9.278 7.362 22.133 -0.0111 -0.1176 -0.3493 +39874TIP3 H129685 9.254 7.365 22.040 0.6138 1.6804 -0.5039 +39874TIP3 H229686 9.333 7.439 22.145 2.1272 -1.7630 0.9531 +39875TIP3 OH229687 5.265 6.113 21.389 -0.7304 0.4968 -0.4238 +39875TIP3 H129688 5.288 6.152 21.474 -1.1360 -1.4426 0.6449 +39875TIP3 H229689 5.280 6.182 21.326 -0.6151 2.0880 1.2594 +39876TIP3 OH229690 4.311 7.434 0.361 0.5067 -0.1931 0.4242 +39876TIP3 H129691 4.273 7.490 0.293 1.7130 0.0591 -0.0655 +39876TIP3 H229692 4.240 7.375 0.386 -0.3746 0.6490 -0.0404 +39877TIP3 OH229693 8.634 6.640 22.199 0.4692 0.7297 0.2242 +39877TIP3 H129694 8.593 6.688 22.127 0.3995 1.5134 0.7771 +39877TIP3 H229695 8.639 6.703 22.271 0.5458 -0.0379 0.9118 +39878TIP3 OH229696 5.338 6.289 3.336 -0.0901 -0.0450 0.2630 +39878TIP3 H129697 5.319 6.199 3.309 -1.9379 0.6250 -0.8421 +39878TIP3 H229698 5.362 6.334 3.255 0.8759 0.4622 0.8191 +39879TIP3 OH229699 10.557 -0.010 3.348 0.0581 0.4841 -0.6739 +39879TIP3 H129700 10.652 -0.002 3.352 -0.0500 1.4823 0.5831 +39879TIP3 H229701 10.527 0.076 3.318 -0.5073 0.7063 0.4632 +39880TIP3 OH229702 10.204 0.827 19.709 0.2656 0.3626 0.2060 +39880TIP3 H129703 10.224 0.767 19.637 -1.4785 -0.3032 0.2328 +39880TIP3 H229704 10.163 0.902 19.666 -0.8329 -0.0605 0.4848 +39881TIP3 OH229705 1.884 11.534 0.815 0.4887 0.1030 -0.1704 +39881TIP3 H129706 1.856 11.609 0.762 1.3608 0.9609 0.5462 +39881TIP3 H229707 1.979 11.541 0.818 0.6537 -1.5242 -0.7712 +39882TIP3 OH229708 10.904 11.557 3.954 -0.0993 -0.2986 -0.3054 +39882TIP3 H129709 10.883 11.465 3.940 1.7955 -1.1320 1.8422 +39882TIP3 H229710 10.993 11.567 3.920 -0.4884 0.9359 -1.0483 +39883TIP3 OH229711 8.722 6.049 1.361 -0.0010 0.4333 0.1631 +39883TIP3 H129712 8.734 6.095 1.278 1.5441 1.1445 0.7537 +39883TIP3 H229713 8.685 5.964 1.335 -0.8535 1.1473 -1.1166 +39884TIP3 OH229714 11.535 10.932 20.261 0.3515 -0.4918 -0.2457 +39884TIP3 H129715 11.484 10.974 20.193 0.1018 0.1443 0.3212 +39884TIP3 H229716 11.589 11.002 20.298 -1.7393 -0.0745 2.2755 +39885TIP3 OH229717 2.441 11.239 21.531 0.0025 -0.2337 -0.2599 +39885TIP3 H129718 2.416 11.294 21.457 -1.7896 -0.6872 -0.0395 +39885TIP3 H229719 2.377 11.168 21.531 0.2752 -0.5230 1.4228 +39886TIP3 OH229720 6.320 10.935 3.438 0.4098 -0.6210 -0.1527 +39886TIP3 H129721 6.299 10.894 3.521 -1.4923 2.7041 1.1891 +39886TIP3 H229722 6.236 10.941 3.392 0.7747 0.7366 -0.7113 +39887TIP3 OH229723 0.053 8.734 1.458 0.0721 0.1095 -0.0489 +39887TIP3 H129724 0.080 8.704 1.545 -2.4021 -1.2815 0.3574 +39887TIP3 H229725 0.085 8.666 1.398 0.3664 0.2236 -0.0222 +39888TIP3 OH229726 0.563 8.700 3.137 0.8413 0.7699 0.1350 +39888TIP3 H129727 0.645 8.650 3.138 1.7814 2.1853 2.3351 +39888TIP3 H229728 0.581 8.776 3.192 -2.2622 0.6513 1.5159 +39889TIP3 OH229729 5.170 5.768 1.599 -0.9235 0.2925 -0.1156 +39889TIP3 H129730 5.216 5.840 1.555 1.2058 -0.3985 0.8425 +39889TIP3 H229731 5.139 5.712 1.528 2.0470 -0.5728 -0.8897 +39890TIP3 OH229732 1.510 7.269 18.381 0.9552 0.0585 0.0493 +39890TIP3 H129733 1.590 7.265 18.329 0.7476 1.1099 -0.3638 +39890TIP3 H229734 1.454 7.201 18.343 0.5226 1.2737 -1.6277 +39891TIP3 OH229735 7.171 9.053 21.832 -0.4813 0.2548 0.2606 +39891TIP3 H129736 7.228 9.077 21.906 -1.1458 0.3274 0.7608 +39891TIP3 H229737 7.211 9.095 21.756 0.2417 0.1420 0.5693 +39892TIP3 OH229738 11.539 4.191 1.994 -0.0394 -0.0829 0.1411 +39892TIP3 H129739 11.589 4.121 1.951 -1.3757 -0.1789 -1.3533 +39892TIP3 H229740 11.460 4.200 1.941 -0.9113 1.0899 1.5729 +39893TIP3 OH229741 4.020 10.473 22.220 -0.6815 0.1600 -0.1576 +39893TIP3 H129742 3.996 10.381 22.221 -3.1592 0.7325 0.0590 +39893TIP3 H229743 4.015 10.499 22.128 -1.6843 0.4503 -0.0302 +39894TIP3 OH229744 5.707 7.631 19.811 -0.1729 0.2401 0.5185 +39894TIP3 H129745 5.624 7.584 19.812 -0.1940 0.2926 1.2537 +39894TIP3 H229746 5.685 7.718 19.778 -0.4605 0.3489 0.9982 +39895TIP3 OH229747 6.404 1.010 3.124 0.5129 0.4236 -0.6168 +39895TIP3 H129748 6.460 1.072 3.076 1.2058 1.3211 1.2348 +39895TIP3 H229749 6.465 0.947 3.162 0.0852 0.2510 -0.2002 +39896TIP3 OH229750 2.877 2.231 21.599 0.3882 -0.0758 -0.1166 +39896TIP3 H129751 2.863 2.308 21.653 -2.3418 0.5006 -1.4588 +39896TIP3 H229752 2.857 2.259 21.510 -1.5617 -2.4517 -0.5502 +39897TIP3 OH229753 11.530 8.145 1.059 0.2114 0.1138 0.3340 +39897TIP3 H129754 11.620 8.136 1.028 0.4785 0.4723 0.9913 +39897TIP3 H229755 11.521 8.237 1.083 -0.0122 -0.1316 1.2304 +39898TIP3 OH229756 1.935 4.368 2.179 0.3967 0.4817 -0.3325 +39898TIP3 H129757 2.027 4.349 2.198 0.3480 0.1699 -0.3947 +39898TIP3 H229758 1.921 4.328 2.093 -0.1810 -0.7570 0.3101 +39899TIP3 OH229759 3.404 7.991 22.460 -0.3766 -0.2738 -0.5085 +39899TIP3 H129760 3.326 8.027 22.416 -0.8680 -0.4878 0.1666 +39899TIP3 H229761 3.477 8.018 22.405 -0.6195 2.5754 0.4179 +39900TIP3 OH229762 5.572 2.021 19.950 -0.4019 0.2233 0.3205 +39900TIP3 H129763 5.592 1.927 19.955 0.2619 0.3197 -0.3046 +39900TIP3 H229764 5.584 2.043 19.857 -1.9678 0.6288 0.1764 +39901TIP3 OH229765 7.435 8.759 20.282 0.3438 -0.3742 -0.1378 +39901TIP3 H129766 7.484 8.705 20.344 0.0218 -1.3473 -0.6917 +39901TIP3 H229767 7.344 8.752 20.310 0.2724 -0.3201 -0.3521 +39902TIP3 OH229768 2.215 0.790 20.976 -0.6849 0.2735 -0.1167 +39902TIP3 H129769 2.281 0.722 20.976 -0.4472 0.4905 -1.1924 +39902TIP3 H229770 2.136 0.747 20.942 -0.9547 0.1608 0.6295 +39903TIP3 OH229771 1.636 3.340 2.872 -0.0113 0.0212 -0.1497 +39903TIP3 H129772 1.724 3.347 2.835 0.0943 1.2927 0.3206 +39903TIP3 H229773 1.646 3.367 2.963 -1.2664 2.3150 -0.6379 +39904TIP3 OH229774 7.319 10.023 21.160 -0.1950 -0.2181 -0.2126 +39904TIP3 H129775 7.243 9.965 21.152 -0.9610 0.6420 0.5157 +39904TIP3 H229776 7.371 9.985 21.231 -0.5156 -0.2143 0.0279 +39905TIP3 OH229777 9.809 6.527 19.964 -0.1948 -0.4527 0.0100 +39905TIP3 H129778 9.877 6.460 19.970 0.4286 -0.0070 -1.4609 +39905TIP3 H229779 9.827 6.585 20.038 1.2674 -0.1613 -0.5229 +39906TIP3 OH229780 2.194 11.397 1.793 -0.2918 0.4277 0.3707 +39906TIP3 H129781 2.274 11.393 1.740 -0.5929 0.3798 -0.0967 +39906TIP3 H229782 2.126 11.422 1.730 -0.7112 0.0649 0.6757 +39907TIP3 OH229783 4.071 0.672 21.525 0.4211 -0.1471 -0.4823 +39907TIP3 H129784 4.112 0.714 21.600 -1.5927 -0.9142 1.1390 +39907TIP3 H229785 4.112 0.586 21.520 0.3158 -0.2260 -0.0274 +39908TIP3 OH229786 5.255 3.935 2.656 -0.0463 0.1335 0.1680 +39908TIP3 H129787 5.251 3.840 2.667 -2.7896 0.3039 1.6323 +39908TIP3 H229788 5.216 3.950 2.570 1.8261 -0.0810 -0.7698 +39909TIP3 OH229789 6.886 2.785 2.065 -0.1712 -0.0415 -0.3023 +39909TIP3 H129790 6.822 2.832 2.118 0.6064 1.7813 -0.8860 +39909TIP3 H229791 6.889 2.833 1.982 -1.1368 -2.6351 -1.9527 +39910TIP3 OH229792 4.867 8.800 2.481 0.4170 -0.4474 -0.7300 +39910TIP3 H129793 4.962 8.786 2.478 0.4162 -0.3029 -1.5024 +39910TIP3 H229794 4.853 8.884 2.437 0.1051 0.5152 1.0859 +39911TIP3 OH229795 4.585 8.101 3.289 -0.5474 0.0625 0.2615 +39911TIP3 H129796 4.541 8.063 3.365 -1.5274 -0.0307 -0.3301 +39911TIP3 H229797 4.523 8.166 3.255 -0.4448 -0.4069 -0.8807 +39912TIP3 OH229798 10.632 3.534 19.815 -0.4280 0.3789 -0.4709 +39912TIP3 H129799 10.626 3.546 19.910 0.5754 -1.8921 -0.0567 +39912TIP3 H229800 10.623 3.623 19.779 -1.5323 1.2176 1.6804 +39913TIP3 OH229801 3.503 8.010 20.991 0.9161 -0.4322 0.5382 +39913TIP3 H129802 3.483 7.946 20.922 1.4741 -0.3074 0.2568 +39913TIP3 H229803 3.424 8.012 21.045 -1.0544 2.1444 -2.1256 +39914TIP3 OH229804 7.625 0.847 20.564 0.3996 -0.5096 0.3089 +39914TIP3 H129805 7.702 0.804 20.528 -0.1716 -0.9150 -0.4487 +39914TIP3 H229806 7.551 0.797 20.530 -0.2766 0.9020 -0.3969 +39915TIP3 OH229807 6.448 0.717 21.375 -0.4778 -0.4465 -0.4535 +39915TIP3 H129808 6.370 0.764 21.405 0.8712 1.7544 -0.1869 +39915TIP3 H229809 6.433 0.626 21.404 -2.4841 0.0900 0.4191 +39916TIP3 OH229810 0.014 5.362 21.376 -0.6565 -0.4417 0.3372 +39916TIP3 H129811 -0.007 5.288 21.319 -1.7109 -1.1789 1.6138 +39916TIP3 H229812 0.108 5.374 21.367 -0.5035 -1.8026 -0.0650 +39917TIP3 OH229813 8.445 0.446 1.155 -0.0642 0.1896 0.3530 +39917TIP3 H129814 8.473 0.355 1.147 0.3063 0.3432 -0.1589 +39917TIP3 H229815 8.354 0.446 1.126 0.1222 0.0886 -0.2345 +39918TIP3 OH229816 8.041 7.061 1.354 0.0700 0.1772 0.1554 +39918TIP3 H129817 8.099 6.989 1.328 -0.5684 0.1008 -1.1290 +39918TIP3 H229818 7.970 7.019 1.402 -0.3723 -0.0935 -0.7092 +39919TIP3 OH229819 7.426 3.109 21.857 -0.2586 -0.1835 -0.4513 +39919TIP3 H129820 7.351 3.053 21.876 1.3311 -1.6514 2.0940 +39919TIP3 H229821 7.391 3.199 21.862 -2.3834 -0.8046 -2.3463 +39920TIP3 OH229822 10.332 2.857 19.725 0.6491 0.1196 0.1545 +39920TIP3 H129823 10.273 2.863 19.801 0.2106 -0.5952 -0.1293 +39920TIP3 H229824 10.280 2.889 19.652 0.3219 -1.3151 -0.2525 +39921TIP3 OH229825 4.168 5.564 22.241 -0.0094 1.0136 0.0557 +39921TIP3 H129826 4.234 5.633 22.233 0.8712 0.1009 -0.8502 +39921TIP3 H229827 4.180 5.510 22.163 1.0703 -1.6432 1.8819 +39922TIP3 OH229828 0.950 10.670 20.670 0.6204 0.6479 -0.3497 +39922TIP3 H129829 1.035 10.714 20.681 0.0791 1.2687 2.0699 +39922TIP3 H229830 0.927 10.642 20.759 -2.0714 1.1955 -0.8155 +39923TIP3 OH229831 4.939 2.334 19.778 0.2282 0.1842 -0.2493 +39923TIP3 H129832 4.957 2.398 19.710 -0.7303 -0.4591 -1.1465 +39923TIP3 H229833 4.879 2.378 19.838 -0.3668 0.1705 -0.8210 +39924TIP3 OH229834 7.562 0.152 19.991 0.1931 0.0377 -0.1210 +39924TIP3 H129835 7.644 0.194 19.966 -0.1609 -0.5466 -2.5157 +39924TIP3 H229836 7.496 0.221 19.978 -0.0286 -0.3524 -1.1476 +39925TIP3 OH229837 2.022 1.178 2.139 -0.2691 0.2602 0.6134 +39925TIP3 H129838 1.933 1.158 2.108 -0.2695 0.8601 0.2006 +39925TIP3 H229839 2.026 1.140 2.227 -0.2078 -1.6503 -0.1733 +39926TIP3 OH229840 11.124 0.745 22.188 0.2602 0.1506 -0.4173 +39926TIP3 H129841 11.102 0.837 22.197 1.7045 0.4279 0.5034 +39926TIP3 H229842 11.166 0.738 22.103 0.9747 0.5232 -0.0989 +39927TIP3 OH229843 1.297 3.139 1.362 -0.0542 -0.1309 0.2410 +39927TIP3 H129844 1.322 3.072 1.297 -0.7681 -1.3063 1.1511 +39927TIP3 H229845 1.370 3.201 1.361 0.4411 -0.7021 -0.9170 +39928TIP3 OH229846 3.336 1.657 0.009 0.1516 0.0166 0.7169 +39928TIP3 H129847 3.390 1.592 -0.037 1.6881 1.9207 -0.3598 +39928TIP3 H229848 3.394 1.693 0.076 0.4494 2.3590 -0.6846 +39929TIP3 OH229849 1.335 2.326 2.520 0.1351 0.0438 -0.0077 +39929TIP3 H129850 1.377 2.248 2.483 -1.0971 -0.7034 0.1253 +39929TIP3 H229851 1.340 2.314 2.615 1.2694 0.8644 0.0517 +39930TIP3 OH229852 2.161 6.598 1.494 -0.0313 0.2720 -0.4000 +39930TIP3 H129853 2.226 6.641 1.439 -0.7159 0.7028 -0.8921 +39930TIP3 H229854 2.138 6.663 1.560 -1.8749 1.1251 -1.7987 +39931TIP3 OH229855 2.772 10.162 19.904 -0.3467 -0.5480 0.0401 +39931TIP3 H129856 2.753 10.142 19.995 0.6601 -0.3174 0.3210 +39931TIP3 H229857 2.770 10.077 19.859 -0.7695 -0.6692 0.2870 +39932TIP3 OH229858 0.270 1.550 20.244 0.0504 -0.6927 0.1819 +39932TIP3 H129859 0.311 1.469 20.213 -0.2070 -1.2127 1.1736 +39932TIP3 H229860 0.177 1.529 20.251 0.1612 -0.7905 1.8266 +39933TIP3 OH229861 1.769 9.559 20.874 0.3357 -0.0331 0.9713 +39933TIP3 H129862 1.677 9.537 20.861 0.5717 -0.5052 0.0274 +39933TIP3 H229863 1.802 9.490 20.932 0.1288 0.0809 1.2297 +39934TIP3 OH229864 0.034 10.711 0.142 0.6217 0.0227 0.1250 +39934TIP3 H129865 0.092 10.638 0.122 -0.2958 -1.3566 2.0432 +39934TIP3 H229866 -0.050 10.686 0.102 0.4229 0.2304 0.4087 +39935TIP3 OH229867 9.241 5.777 21.359 -0.6589 0.1744 0.8572 +39935TIP3 H129868 9.185 5.849 21.329 1.2907 1.3749 -0.1464 +39935TIP3 H229869 9.226 5.773 21.453 0.2089 2.9482 1.2169 +39936TIP3 OH229870 1.216 7.463 20.393 -0.3391 -0.2435 0.2610 +39936TIP3 H129871 1.132 7.419 20.398 1.0433 -2.9975 1.5368 +39936TIP3 H229872 1.276 7.397 20.358 1.3413 1.5891 -0.5145 +39937TIP3 OH229873 4.626 1.283 19.818 -0.2833 0.2032 -0.1089 +39937TIP3 H129874 4.563 1.226 19.775 1.0846 -0.8708 -0.7538 +39937TIP3 H229875 4.614 1.266 19.912 -1.0973 0.2059 -0.2063 +39938TIP3 OH229876 10.487 4.864 2.910 0.4651 -0.1486 0.2815 +39938TIP3 H129877 10.423 4.893 2.975 1.2755 1.4388 0.4059 +39938TIP3 H229878 10.558 4.825 2.960 1.4904 1.8520 0.4583 +39939TIP3 OH229879 7.335 0.042 19.352 -0.4740 0.0231 -0.3158 +39939TIP3 H129880 7.299 0.122 19.313 0.7174 -0.1757 -1.8951 +39939TIP3 H229881 7.297 -0.029 19.300 -0.1570 -0.3443 -0.0458 +39940TIP3 OH229882 5.842 0.419 19.016 -0.6675 -0.4181 -0.1122 +39940TIP3 H129883 5.838 0.503 19.062 -1.6997 -0.6690 0.2895 +39940TIP3 H229884 5.910 0.431 18.950 -1.4639 1.0661 -0.7032 +39941TIP3 OH229885 6.428 0.752 1.111 0.0528 -0.5059 0.2422 +39941TIP3 H129886 6.404 0.840 1.081 0.2065 -0.7289 -0.5595 +39941TIP3 H229887 6.370 0.735 1.185 1.3114 1.0144 1.6437 +39942TIP3 OH229888 0.562 8.388 19.298 -0.1154 0.9321 -0.6019 +39942TIP3 H129889 0.632 8.449 19.322 1.2813 -0.1423 -1.7165 +39942TIP3 H229890 0.531 8.352 19.381 -2.0884 4.2006 0.2602 +39943TIP3 OH229891 0.166 2.673 2.187 -0.2684 -0.4802 0.4135 +39943TIP3 H129892 0.244 2.680 2.243 -0.1812 -1.6540 0.4754 +39943TIP3 H229893 0.167 2.753 2.135 -0.0713 0.4083 1.7303 +39944TIP3 OH229894 7.242 9.546 2.966 -0.2463 0.5866 -0.3448 +39944TIP3 H129895 7.336 9.543 2.984 -0.5538 1.1302 1.5882 +39944TIP3 H229896 7.212 9.626 3.008 -1.7793 -0.2101 0.1497 +39945TIP3 OH229897 0.642 2.888 0.919 0.3053 -0.4538 0.2340 +39945TIP3 H129898 0.630 2.893 0.824 -1.4776 1.0679 0.4714 +39945TIP3 H229899 0.735 2.909 0.932 1.0128 -2.4151 -1.2323 +39946TIP3 OH229900 0.471 3.777 3.420 0.0273 -0.2054 0.9371 +39946TIP3 H129901 0.431 3.694 3.393 -1.3082 0.9517 -0.8749 +39946TIP3 H229902 0.406 3.815 3.479 1.1433 -0.9032 2.6787 +39947TIP3 OH229903 0.050 6.227 21.814 -0.6748 -0.2380 -0.4325 +39947TIP3 H129904 0.028 6.320 21.821 -3.4592 -0.8998 0.9660 +39947TIP3 H229905 0.079 6.216 21.723 -1.4149 1.7833 -0.9677 +39948TIP3 OH229906 10.023 7.225 20.141 -0.2453 -0.1435 0.2707 +39948TIP3 H129907 9.959 7.184 20.199 -1.2782 0.4151 -0.4612 +39948TIP3 H229908 10.031 7.315 20.173 -0.7386 0.1363 -0.3638 +39949TIP3 OH229909 9.276 10.378 2.346 -0.5811 0.0127 -0.3344 +39949TIP3 H129910 9.257 10.400 2.438 0.1091 0.6303 -0.3323 +39949TIP3 H229911 9.371 10.380 2.341 -0.4741 -2.4563 -0.4764 +39950TIP3 OH229912 3.839 8.638 19.452 0.4052 0.4387 -0.2759 +39950TIP3 H129913 3.812 8.638 19.544 -2.1170 -0.7968 -0.9290 +39950TIP3 H229914 3.802 8.719 19.417 -0.7500 -0.2428 -0.6971 +39951TIP3 OH229915 6.518 9.075 21.979 0.1836 0.2564 -0.6315 +39951TIP3 H129916 6.424 9.092 21.982 0.1605 0.0939 -0.3769 +39951TIP3 H229917 6.559 9.155 22.013 0.1511 0.4363 -1.0123 +39952TIP3 OH229918 3.552 0.507 20.765 -0.0851 0.3064 0.1203 +39952TIP3 H129919 3.545 0.498 20.670 -1.5914 0.6973 0.1747 +39952TIP3 H229920 3.483 0.451 20.800 0.4392 0.1873 0.9938 +39953TIP3 OH229921 0.203 10.017 18.917 -0.0662 0.7685 -0.3612 +39953TIP3 H129922 0.191 10.100 18.871 -0.1807 0.7963 -0.2817 +39953TIP3 H229923 0.213 9.953 18.846 1.9936 1.1125 -0.4374 +39954TIP3 OH229924 8.774 4.355 2.693 -0.7660 -0.8730 0.4702 +39954TIP3 H129925 8.765 4.396 2.779 0.3596 0.2395 0.0836 +39954TIP3 H229926 8.823 4.275 2.710 2.1442 0.7942 0.5544 +39955TIP3 OH229927 9.906 10.886 0.337 -0.6051 -0.2400 0.4804 +39955TIP3 H129928 9.834 10.830 0.306 -1.3107 0.7913 0.1831 +39955TIP3 H229929 9.891 10.895 0.431 -0.7556 -0.1970 0.4536 +39956TIP3 OH229930 4.111 3.116 19.958 -0.4854 0.1600 0.0021 +39956TIP3 H129931 4.046 3.127 19.888 -0.6159 -1.7551 -0.2135 +39956TIP3 H229932 4.155 3.034 19.938 -0.5119 -0.4367 2.1405 +39957TIP3 OH229933 2.219 4.608 1.393 -0.7056 -0.1792 0.0733 +39957TIP3 H129934 2.182 4.569 1.314 1.1988 0.6163 -1.2716 +39957TIP3 H229935 2.297 4.555 1.411 -0.4843 0.3657 0.7478 +39958TIP3 OH229936 8.564 6.187 2.323 0.3935 -0.4961 -0.0766 +39958TIP3 H129937 8.558 6.258 2.259 -1.4708 0.3543 0.9625 +39958TIP3 H229938 8.473 6.165 2.343 0.8570 -0.2325 2.7885 +39959TIP3 OH229939 1.318 5.917 2.704 -0.4159 -0.0248 0.1004 +39959TIP3 H129940 1.260 5.876 2.640 0.6883 0.7284 -1.4282 +39959TIP3 H229941 1.285 6.006 2.712 -0.4357 -0.0628 0.4634 +39960TIP3 OH229942 5.026 11.575 20.757 -0.0787 -0.1431 -0.0132 +39960TIP3 H129943 4.941 11.565 20.799 -0.6350 2.7405 -0.2219 +39960TIP3 H229944 5.005 11.594 20.665 0.7472 0.8345 -0.0152 +39961TIP3 OH229945 3.712 5.137 2.981 0.5131 0.0174 0.2912 +39961TIP3 H129946 3.774 5.177 2.920 0.1438 -0.4199 -0.3775 +39961TIP3 H229947 3.695 5.206 3.046 1.1062 0.3981 0.0541 +39962TIP3 OH229948 3.730 7.040 3.693 0.2950 0.1265 0.7964 +39962TIP3 H129949 3.704 6.948 3.689 0.0068 0.2340 -0.4247 +39962TIP3 H229950 3.823 7.040 3.669 0.6579 0.0314 2.1628 +39963TIP3 OH229951 2.486 2.615 2.709 -0.2755 0.0687 0.2749 +39963TIP3 H129952 2.404 2.570 2.730 1.3557 -2.7489 1.1981 +39963TIP3 H229953 2.480 2.635 2.616 -1.7025 -0.8093 0.1498 +39964TIP3 OH229954 7.554 1.607 19.432 0.5106 -0.0482 -0.0580 +39964TIP3 H129955 7.540 1.696 19.398 0.6563 0.6485 1.6072 +39964TIP3 H229956 7.469 1.581 19.466 0.9988 0.4608 1.6536 +39965TIP3 OH229957 0.997 5.155 18.965 -0.2955 0.9606 -0.2570 +39965TIP3 H129958 0.995 5.250 18.971 0.3658 0.9820 -0.2583 +39965TIP3 H229959 1.088 5.132 18.984 -0.9796 0.1434 2.5522 +39966TIP3 OH229960 5.875 3.598 19.541 -0.7259 0.2335 -0.0201 +39966TIP3 H129961 5.918 3.519 19.507 0.6504 0.8613 0.2013 +39966TIP3 H229962 5.786 3.594 19.505 -0.5920 -1.2530 -0.2598 +39967TIP3 OH229963 10.559 6.628 19.696 0.0362 0.0393 0.1863 +39967TIP3 H129964 10.466 6.651 19.700 0.0264 0.5365 -1.8395 +39967TIP3 H229965 10.605 6.707 19.723 -0.1092 0.3105 -0.3583 +39968TIP3 OH229966 11.509 0.459 1.784 0.2327 0.2236 -0.7259 +39968TIP3 H129967 11.547 0.371 1.777 -0.5839 -0.2854 0.7676 +39968TIP3 H229968 11.585 0.517 1.792 0.7706 -0.5513 0.0297 +39969TIP3 OH229969 4.132 0.195 1.183 0.5628 0.3175 -0.1385 +39969TIP3 H129970 4.187 0.159 1.113 -0.1185 -1.2973 0.0997 +39969TIP3 H229971 4.157 0.145 1.261 0.6983 1.4981 0.5946 +39970TIP3 OH229972 3.867 0.955 1.188 0.3614 0.0767 0.3220 +39970TIP3 H129973 3.836 1.017 1.122 0.3511 1.6185 1.7147 +39970TIP3 H229974 3.806 0.882 1.182 -0.6035 0.8957 -0.3009 +39971TIP3 OH229975 1.604 7.696 2.153 -0.8149 0.5711 0.0139 +39971TIP3 H129976 1.663 7.723 2.223 -0.6623 1.9718 -0.6348 +39971TIP3 H229977 1.615 7.601 2.149 2.1345 0.8581 -0.7199 +39972TIP3 OH229978 4.111 1.702 21.359 -0.0402 0.0224 0.0859 +39972TIP3 H129979 4.138 1.794 21.355 1.3532 -0.3775 -0.2924 +39972TIP3 H229980 4.136 1.666 21.274 -0.7330 -0.6760 0.1675 +39973TIP3 OH229981 3.469 3.160 21.785 -0.4792 -0.4750 -0.2695 +39973TIP3 H129982 3.564 3.162 21.773 -0.3448 -0.9072 0.6384 +39973TIP3 H229983 3.436 3.124 21.702 0.0941 0.2111 -0.8081 +39974TIP3 OH229984 11.192 5.403 0.695 0.2508 -0.0966 -0.5805 +39974TIP3 H129985 11.200 5.319 0.651 -0.3552 0.6574 -2.2024 +39974TIP3 H229986 11.187 5.467 0.624 -0.0823 1.2330 0.6034 +39975TIP3 OH229987 0.080 5.512 18.856 0.2679 0.4329 -0.3038 +39975TIP3 H129988 0.103 5.487 18.766 -0.0071 -0.6636 -0.0790 +39975TIP3 H229989 0.015 5.582 18.845 -0.3231 -0.2011 -0.9726 +39976TIP3 OH229990 0.353 5.833 2.960 0.1841 0.0024 0.7048 +39976TIP3 H129991 0.292 5.789 3.019 2.0473 0.3303 3.0264 +39976TIP3 H229992 0.321 5.923 2.956 -0.2567 -0.1467 0.7738 +39977TIP3 OH229993 6.514 4.128 21.673 -0.5409 0.0379 -0.5518 +39977TIP3 H129994 6.553 4.175 21.748 -0.4630 1.1592 -1.2670 +39977TIP3 H229995 6.464 4.056 21.713 -0.0292 0.2715 0.5425 +39978TIP3 OH229996 7.707 0.108 1.715 0.8721 0.7349 0.0538 +39978TIP3 H129997 7.712 0.014 1.694 0.4023 0.9581 -1.1745 +39978TIP3 H229998 7.746 0.115 1.802 -0.1285 -0.7630 0.6683 +39979TIP3 OH229999 3.913 4.985 0.070 -0.1779 1.0194 -0.1809 +39979TIP3 H130000 3.967 5.015 -0.003 -0.8940 -2.8500 -2.5820 +39979TIP3 H230001 3.825 4.976 0.033 -0.2992 -2.3580 0.5481 +39980TIP3 OH230002 4.742 1.409 1.816 0.3112 0.2884 0.4265 +39980TIP3 H130003 4.753 1.504 1.813 -0.5272 0.5304 2.9123 +39980TIP3 H230004 4.797 1.381 1.889 -1.2788 -0.8066 1.2642 +39981TIP3 OH230005 0.754 6.988 18.969 0.7654 -0.2409 -0.1294 +39981TIP3 H130006 0.661 7.007 18.980 0.0842 -2.5687 -1.3458 +39981TIP3 H230007 0.779 7.037 18.891 0.3265 -0.3206 -0.3250 +39982TIP3 OH230008 0.625 1.262 3.208 -0.1907 0.3971 0.0881 +39982TIP3 H130009 0.669 1.177 3.214 -0.8698 -0.0204 -0.7156 +39982TIP3 H230010 0.534 1.244 3.233 -0.0105 1.1914 1.4247 +39983TIP3 OH230011 0.491 0.919 21.746 0.1345 -0.3118 0.0537 +39983TIP3 H130012 0.549 0.985 21.784 -0.3082 0.4818 -0.6187 +39983TIP3 H230013 0.455 0.961 21.668 -0.6929 -1.1015 -0.0001 +39984TIP3 OH230014 7.467 10.381 3.369 0.0762 -0.3700 -0.3761 +39984TIP3 H130015 7.497 10.426 3.448 0.5153 -2.0147 0.4412 +39984TIP3 H230016 7.459 10.289 3.396 -1.2856 -0.7077 -1.8341 +39985TIP3 OH230017 5.238 2.743 21.105 -0.2276 0.4436 0.3196 +39985TIP3 H130018 5.283 2.762 21.187 0.7725 0.8666 -0.3030 +39985TIP3 H230019 5.163 2.689 21.130 0.5558 -0.1699 1.3964 +39986TIP3 OH230020 6.249 6.616 20.620 -0.4813 0.2386 0.0971 +39986TIP3 H130021 6.305 6.651 20.689 1.0001 -1.3800 -0.2200 +39986TIP3 H230022 6.284 6.653 20.539 -1.3914 1.0912 0.0741 +39987TIP3 OH230023 10.410 7.221 1.422 0.3955 -0.5935 0.6462 +39987TIP3 H130024 10.351 7.283 1.465 0.8199 -0.3385 0.8602 +39987TIP3 H230025 10.411 7.145 1.480 -0.3518 -0.9339 0.2428 +39988TIP3 OH230026 4.086 0.141 0.753 -0.1660 0.3549 -0.3231 +39988TIP3 H130027 4.127 0.123 0.838 -0.5854 0.6552 -0.0513 +39988TIP3 H230028 4.013 0.079 0.748 0.8634 -0.8520 -1.2349 +39989TIP3 OH230029 0.368 6.514 2.130 0.0461 0.7235 0.0629 +39989TIP3 H130030 0.427 6.447 2.095 4.2821 2.8143 2.4763 +39989TIP3 H230031 0.330 6.473 2.208 2.0609 0.7726 1.1305 +39990TIP3 OH230032 8.710 10.590 1.173 -0.2345 0.1532 0.3380 +39990TIP3 H130033 8.693 10.496 1.183 -0.0964 0.0329 -0.4991 +39990TIP3 H230034 8.805 10.598 1.184 -0.1405 0.0803 -0.3504 +39991TIP3 OH230035 10.969 8.503 21.064 -0.1230 0.0445 0.4093 +39991TIP3 H130036 11.000 8.570 21.124 -1.4501 1.3511 -0.3058 +39991TIP3 H230037 10.875 8.495 21.082 -0.4776 0.1715 -1.1590 +39992TIP3 OH230038 2.830 3.119 20.515 0.1490 0.0383 1.0047 +39992TIP3 H130039 2.755 3.120 20.454 -0.6652 0.2067 1.9824 +39992TIP3 H230040 2.847 3.211 20.534 0.6216 -0.0002 0.7701 +39993TIP3 OH230041 8.867 9.501 21.990 -0.0899 -1.0262 -0.2360 +39993TIP3 H130042 8.888 9.416 22.027 1.5589 -0.1536 0.9864 +39993TIP3 H230043 8.952 9.545 21.979 -0.9327 0.8905 0.3345 +39994TIP3 OH230044 2.462 9.039 22.126 -0.5681 -0.7225 0.3473 +39994TIP3 H130045 2.477 9.108 22.061 0.9532 -3.2558 -2.2250 +39994TIP3 H230046 2.512 9.068 22.203 -3.7569 3.1770 1.3103 +39995TIP3 OH230047 11.194 1.686 20.870 -0.2945 -0.3311 -0.1763 +39995TIP3 H130048 11.259 1.633 20.822 -0.9935 -0.0252 -1.5244 +39995TIP3 H230049 11.123 1.698 20.807 0.1136 2.7739 -0.2182 +39996TIP3 OH230050 7.857 7.335 1.981 0.0627 0.0484 -0.2212 +39996TIP3 H130051 7.842 7.316 1.888 -0.0617 -0.0797 -0.1745 +39996TIP3 H230052 7.940 7.384 1.982 -0.5869 1.1892 -0.5275 +39997TIP3 OH230053 8.264 6.642 19.716 0.3985 0.1031 -0.2207 +39997TIP3 H130054 8.236 6.691 19.793 -0.1817 0.6874 -0.7944 +39997TIP3 H230055 8.290 6.556 19.750 -0.5488 0.1078 0.5351 +39998TIP3 OH230056 7.836 7.328 2.428 0.1807 0.2118 -0.1068 +39998TIP3 H130057 7.889 7.261 2.383 -0.3616 0.5402 -1.2708 +39998TIP3 H230058 7.888 7.351 2.505 0.5294 -1.3215 0.1583 +39999TIP3 OH230059 2.924 9.033 2.994 0.1782 0.6514 -0.6164 +39999TIP3 H130060 2.900 9.053 3.085 -2.7967 1.0163 -1.3747 +39999TIP3 H230061 2.937 9.119 2.953 -0.7122 0.5961 -1.0397 +40000TIP3 OH230062 3.415 0.380 2.427 -0.1905 -0.5823 0.1173 +40000TIP3 H130063 3.373 0.449 2.479 -0.4514 -1.5739 1.2652 +40000TIP3 H230064 3.498 0.364 2.472 -0.1317 -1.0303 -0.1469 +40001TIP3 OH230065 8.033 0.399 0.569 0.4209 -0.6786 -0.2268 +40001TIP3 H130066 8.121 0.431 0.550 -0.0044 0.6874 -0.0307 +40001TIP3 H230067 8.028 0.314 0.526 1.4593 -0.2765 -1.1793 +40002TIP3 OH230068 8.965 8.979 0.658 -0.1842 -0.9210 0.1000 +40002TIP3 H130069 9.045 9.032 0.654 -0.8544 0.0859 -0.4656 +40002TIP3 H230070 8.910 9.023 0.722 -0.5274 -1.2512 0.0336 +40003TIP3 OH230071 0.095 9.893 20.427 -0.1459 -0.2344 0.4266 +40003TIP3 H130072 0.102 9.984 20.398 -0.7571 1.0067 3.7165 +40003TIP3 H230073 0.000 9.879 20.438 -0.0848 -1.4132 -0.3515 +40004TIP3 OH230074 8.201 7.427 20.749 0.5311 -0.2120 0.0291 +40004TIP3 H130075 8.274 7.456 20.803 0.4011 -0.3353 0.2735 +40004TIP3 H230076 8.238 7.363 20.689 0.6508 -0.1743 0.0628 +40005TIP3 OH230077 7.689 7.956 0.461 0.1300 -0.0635 0.5698 +40005TIP3 H130078 7.763 7.964 0.521 -1.2163 1.0536 2.1617 +40005TIP3 H230079 7.614 7.939 0.518 -0.7997 -1.6803 -1.0416 +40006TIP3 OH230080 9.482 9.562 20.947 0.5747 -0.4780 0.3274 +40006TIP3 H130081 9.407 9.601 20.992 0.1185 -0.2952 -0.5635 +40006TIP3 H230082 9.470 9.468 20.957 0.7181 -0.4300 0.9641 +40007TIP3 OH230083 6.775 8.794 21.400 -0.3815 0.1004 0.1497 +40007TIP3 H130084 6.755 8.853 21.327 0.2528 -1.0715 -1.0063 +40007TIP3 H230085 6.852 8.745 21.371 -0.8379 -1.2467 1.1023 +40008TIP3 OH230086 6.529 7.929 20.931 0.2196 0.4153 -0.5183 +40008TIP3 H130087 6.623 7.912 20.921 0.4736 2.0758 -1.3467 +40008TIP3 H230088 6.492 7.913 20.844 -0.1165 0.6074 -0.4128 +40009TIP3 OH230089 7.619 8.306 2.366 0.1056 0.2757 -0.0756 +40009TIP3 H130090 7.628 8.357 2.286 -1.3096 0.4147 -0.1638 +40009TIP3 H230091 7.553 8.353 2.417 -0.0348 -0.5813 0.5493 +40010TIP3 OH230092 3.544 7.721 20.459 0.2014 0.1404 -0.1224 +40010TIP3 H130093 3.509 7.647 20.508 1.0028 -0.7975 -0.9135 +40010TIP3 H230094 3.469 7.780 20.447 -0.3202 -0.2789 0.9748 +40011TIP3 OH230095 5.693 10.142 21.853 -0.4186 -0.2253 -0.3682 +40011TIP3 H130096 5.749 10.157 21.776 1.7263 -0.3693 1.0900 +40011TIP3 H230097 5.670 10.049 21.848 0.4570 -0.4461 -0.3689 +40012TIP3 OH230098 9.078 9.067 19.872 -0.5616 -0.1425 -0.7136 +40012TIP3 H130099 9.151 9.126 19.888 0.7904 -2.0200 0.4946 +40012TIP3 H230100 9.049 9.087 19.783 0.6386 1.4428 -0.7787 +40013TIP3 OH230101 7.158 8.505 19.356 -0.1298 0.0734 0.2478 +40013TIP3 H130102 7.066 8.503 19.381 -0.0461 0.1101 0.5728 +40013TIP3 H230103 7.178 8.598 19.346 -0.5190 0.0135 -1.3494 +40014TIP3 OH230104 8.252 1.290 18.365 0.0064 0.0989 -0.6253 +40014TIP3 H130105 8.344 1.272 18.348 -0.1051 0.2404 -1.4178 +40014TIP3 H230106 8.208 1.268 18.283 -0.5981 0.4916 -0.4103 +40015TIP3 OH230107 7.551 2.759 0.720 -0.5869 -0.1195 -0.0475 +40015TIP3 H130108 7.536 2.840 0.671 -1.8630 -0.3326 -0.0432 +40015TIP3 H230109 7.536 2.690 0.656 -0.8438 -0.3729 0.2873 +40016TIP3 OH230110 8.137 11.326 21.893 -0.0332 -0.3916 0.1283 +40016TIP3 H130111 8.168 11.377 21.817 -1.4928 -1.7865 -1.4996 +40016TIP3 H230112 8.043 11.315 21.877 -0.6690 0.3667 2.8581 +40017TIP3 OH230113 7.085 6.446 2.279 -0.2625 -0.3685 -0.1064 +40017TIP3 H130114 7.029 6.486 2.345 -2.1735 -1.1075 -1.2171 +40017TIP3 H230115 7.070 6.499 2.200 -1.6191 -2.2491 -1.1742 +40018TIP3 OH230116 4.263 9.933 0.598 -0.1424 0.3551 0.1119 +40018TIP3 H130117 4.185 9.939 0.542 -0.1054 -0.1056 0.0004 +40018TIP3 H230118 4.243 9.988 0.674 -1.0309 -0.5971 0.6033 +40019TIP3 OH230119 10.156 7.137 19.346 0.1585 -0.0031 -0.1170 +40019TIP3 H130120 10.223 7.153 19.412 0.4434 0.5763 -0.5369 +40019TIP3 H230121 10.128 7.225 19.318 -0.1935 -0.2398 -0.5263 +40020TIP3 OH230122 8.689 9.649 0.389 -0.2902 -0.4152 -0.6267 +40020TIP3 H130123 8.609 9.612 0.353 -1.9754 2.6788 -0.4193 +40020TIP3 H230124 8.660 9.703 0.462 2.2714 -0.8233 0.8143 +40021TIP3 OH230125 7.466 4.097 1.062 -0.4421 0.3047 -0.1221 +40021TIP3 H130126 7.478 4.180 1.016 -0.7622 0.4904 0.1238 +40021TIP3 H230127 7.551 4.054 1.056 0.0071 1.0687 0.5473 +40022TIP3 OH230128 7.391 4.120 1.760 0.1725 0.0398 -0.0014 +40022TIP3 H130129 7.470 4.067 1.749 0.3425 0.0544 0.9826 +40022TIP3 H230130 7.372 4.114 1.854 -1.6007 -0.8081 -0.3680 +40023TIP3 OH230131 9.870 1.623 0.065 0.2888 -0.1348 0.5522 +40023TIP3 H130132 9.930 1.582 0.003 2.0466 1.9189 0.7770 +40023TIP3 H230133 9.785 1.581 0.047 0.9703 -0.5201 -2.3673 +40024TIP3 OH230134 10.082 4.332 21.311 0.0826 -0.2699 0.1377 +40024TIP3 H130135 10.102 4.243 21.343 0.6705 -0.0335 0.4492 +40024TIP3 H230136 10.131 4.339 21.229 1.7825 0.4815 1.1394 +40025TIP3 OH230137 2.373 3.155 21.123 -0.3301 -0.3685 0.7839 +40025TIP3 H130138 2.327 3.232 21.088 0.4045 0.1139 0.8650 +40025TIP3 H230139 2.428 3.190 21.193 0.5649 -0.8578 0.3312 +40026TIP3 OH230140 0.388 8.576 18.351 -0.5121 -0.7003 -0.0466 +40026TIP3 H130141 0.362 8.659 18.390 -0.0075 -0.0010 -1.1479 +40026TIP3 H230142 0.447 8.536 18.414 1.1225 0.8845 -0.5056 +40027TIP3 OH230143 5.005 3.128 21.953 -0.3747 0.4667 0.0619 +40027TIP3 H130144 4.927 3.081 21.983 -0.0205 0.0501 0.3395 +40027TIP3 H230145 4.994 3.217 21.985 -1.3573 0.7578 -0.9911 +40028TIP3 OH230146 10.661 9.103 20.626 -0.0625 0.6676 -0.1102 +40028TIP3 H130147 10.657 9.188 20.583 0.0942 0.4202 -0.6116 +40028TIP3 H230148 10.742 9.063 20.595 -0.1011 0.3587 0.1713 +40029TIP3 OH230149 4.843 1.488 0.253 0.0891 0.4284 -0.4270 +40029TIP3 H130150 4.889 1.564 0.219 0.9485 0.5539 0.9420 +40029TIP3 H230151 4.887 1.413 0.212 0.2031 0.6144 -0.6450 +40030TIP3 OH230152 8.241 5.055 3.865 -0.4998 -0.1521 0.0333 +40030TIP3 H130153 8.300 4.980 3.872 -0.0132 0.2055 -0.2132 +40030TIP3 H230154 8.294 5.124 3.826 -1.3574 -0.1294 -1.1463 +40031TIP3 OH230155 0.766 1.047 18.896 0.0438 -0.4349 -0.3682 +40031TIP3 H130156 0.840 0.991 18.920 1.0058 1.4463 1.2820 +40031TIP3 H230157 0.706 1.041 18.970 1.0233 2.0707 0.7210 +40032TIP3 OH230158 5.196 7.174 1.118 -0.0180 0.1066 -0.2952 +40032TIP3 H130159 5.266 7.121 1.079 0.5739 0.9387 -0.3812 +40032TIP3 H230160 5.177 7.239 1.051 1.5909 2.0986 1.0696 +40033TIP3 OH230161 11.373 7.264 21.701 -0.6581 0.7540 0.2306 +40033TIP3 H130162 11.437 7.207 21.660 0.5991 1.1939 1.4833 +40033TIP3 H230163 11.292 7.248 21.653 0.3131 -0.0205 -1.2274 +40034TIP3 OH230164 11.443 0.682 19.116 -0.5922 -0.1326 0.5060 +40034TIP3 H130165 11.478 0.685 19.027 -2.7677 -6.0242 -1.0307 +40034TIP3 H230166 11.360 0.730 19.112 0.6106 2.0549 0.3319 +40035TIP3 OH230167 8.660 3.407 21.002 -0.1787 -0.9828 -0.3734 +40035TIP3 H130168 8.684 3.492 21.038 0.4264 -0.5419 -1.7636 +40035TIP3 H230169 8.572 3.390 21.037 -0.5158 0.4425 -0.4809 +40036TIP3 OH230170 0.701 3.532 20.210 0.3180 0.1655 0.4020 +40036TIP3 H130171 0.615 3.542 20.251 0.5821 -1.5509 1.4515 +40036TIP3 H230172 0.697 3.588 20.133 -2.0987 -0.6443 -0.1351 +40037TIP3 OH230173 10.915 7.999 3.114 -0.0779 0.0846 -0.3668 +40037TIP3 H130174 11.002 8.034 3.098 -0.0586 0.1473 -0.1315 +40037TIP3 H230175 10.864 8.024 3.037 0.0824 0.1460 -0.4525 +40038TIP3 OH230176 0.496 10.677 21.732 -0.1217 0.1494 0.1554 +40038TIP3 H130177 0.547 10.605 21.694 -0.6409 0.4426 -1.1587 +40038TIP3 H230178 0.408 10.664 21.697 0.0033 2.0063 -0.9897 +40039TIP3 OH230179 8.406 5.865 1.272 -0.2069 0.2849 0.4609 +40039TIP3 H130180 8.404 5.831 1.182 1.6128 2.5324 -0.5307 +40039TIP3 H230181 8.477 5.816 1.314 -1.0296 -0.7373 0.6960 +40040TIP3 OH230182 1.245 9.136 21.741 -0.4058 0.3843 -0.2559 +40040TIP3 H130183 1.209 9.211 21.694 0.3074 0.6335 -0.4105 +40040TIP3 H230184 1.209 9.144 21.829 0.7823 1.7271 0.1467 +40041TIP3 OH230185 2.981 10.073 2.223 -0.2581 0.8551 -0.7234 +40041TIP3 H130186 2.903 10.037 2.181 -1.0723 1.4531 0.2587 +40041TIP3 H230187 2.953 10.155 2.262 0.8897 1.1341 -0.4335 +40042TIP3 OH230188 2.101 11.014 21.927 0.0253 0.8352 -0.1350 +40042TIP3 H130189 2.061 10.934 21.961 -1.5422 1.1707 -1.0637 +40042TIP3 H230190 2.194 11.003 21.944 -0.2855 -0.6375 0.8580 +40043TIP3 OH230191 10.738 10.214 22.336 -0.6653 -0.1959 0.0219 +40043TIP3 H130192 10.695 10.133 22.312 -1.9266 0.4019 0.1791 +40043TIP3 H230193 10.767 10.252 22.253 -2.1340 0.2914 -0.2961 +40044TIP3 OH230194 5.581 4.827 3.786 -0.0517 -0.0214 0.0237 +40044TIP3 H130195 5.644 4.891 3.752 -0.4855 0.6455 0.4594 +40044TIP3 H230196 5.632 4.775 3.848 -0.0770 0.9342 0.8623 +40045TIP3 OH230197 1.699 1.678 21.044 0.2282 -0.0259 0.0291 +40045TIP3 H130198 1.671 1.730 20.968 1.2848 -0.0496 -0.3913 +40045TIP3 H230199 1.617 1.652 21.086 -0.3802 0.0247 -1.0794 +40046TIP3 OH230200 3.366 2.331 3.186 0.5005 0.3013 -0.3119 +40046TIP3 H130201 3.297 2.290 3.238 0.8994 -1.6907 -1.2642 +40046TIP3 H230202 3.337 2.321 3.096 1.6326 0.1925 -0.6814 +40047TIP3 OH230203 5.996 8.736 0.801 0.0133 0.2312 -0.0935 +40047TIP3 H130204 6.013 8.826 0.830 -1.8234 0.2276 1.1489 +40047TIP3 H230205 6.051 8.725 0.723 0.0901 2.4890 -0.4161 +40048TIP3 OH230206 1.484 7.828 22.497 0.3152 0.2225 0.5202 +40048TIP3 H130207 1.579 7.842 22.500 0.5308 -0.5740 -1.2307 +40048TIP3 H230208 1.473 7.734 22.510 -0.1024 0.0982 -0.5753 +40049TIP3 OH230209 2.342 8.176 1.681 -0.0944 -0.0436 -0.4415 +40049TIP3 H130210 2.363 8.269 1.669 -1.6379 0.4915 0.8133 +40049TIP3 H230211 2.359 8.138 1.595 -2.0271 1.9176 -1.8118 +40050TIP3 OH230212 3.617 7.586 18.815 0.5550 0.4477 -0.0108 +40050TIP3 H130213 3.575 7.669 18.795 1.0062 1.0182 1.2639 +40050TIP3 H230214 3.660 7.560 18.734 -0.6846 0.7736 -0.8074 +40051TIP3 OH230215 5.768 8.830 22.399 -0.0000 -0.2038 0.3385 +40051TIP3 H130216 5.827 8.842 22.325 -0.1956 -2.5959 -0.3013 +40051TIP3 H230217 5.810 8.762 22.452 -1.7902 -1.4545 0.2443 +40052TIP3 OH230218 5.809 9.869 21.116 0.2018 0.4243 -0.4670 +40052TIP3 H130219 5.798 9.870 21.211 -1.3459 -0.6915 -0.5852 +40052TIP3 H230220 5.759 9.792 21.088 2.6088 -0.6925 -1.9776 +40053TIP3 OH230221 2.604 4.640 1.696 0.1408 -0.4814 0.6630 +40053TIP3 H130222 2.529 4.684 1.737 1.3005 0.2724 2.0736 +40053TIP3 H230223 2.631 4.700 1.626 0.0659 -0.2409 0.8375 +40054TIP3 OH230224 4.080 9.443 0.980 0.0791 0.2941 -0.2120 +40054TIP3 H130225 4.165 9.461 1.019 0.2322 1.7102 -1.1369 +40054TIP3 H230226 4.048 9.529 0.951 -0.8799 -0.4433 -1.4275 +40055TIP3 OH230227 11.423 7.133 19.230 -0.1898 -0.0663 0.4003 +40055TIP3 H130228 11.394 7.125 19.139 0.5389 3.0652 -0.2070 +40055TIP3 H230229 11.349 7.175 19.275 -0.0971 -0.5297 0.9979 +40056TIP3 OH230230 3.257 7.346 21.894 -1.1902 -0.2911 -0.6439 +40056TIP3 H130231 3.227 7.437 21.889 0.7327 0.7822 3.4592 +40056TIP3 H230232 3.351 7.350 21.875 -1.0812 -1.4423 -0.4509 +40057TIP3 OH230233 3.747 9.807 21.418 -0.2063 -0.3298 0.2518 +40057TIP3 H130234 3.743 9.902 21.430 1.0891 -0.2570 0.2084 +40057TIP3 H230235 3.719 9.794 21.327 -2.1718 -0.1771 0.7976 +40058TIP3 OH230236 6.550 4.941 20.094 -0.2126 0.0618 0.3980 +40058TIP3 H130237 6.631 4.954 20.044 -0.7191 -0.6203 -0.6241 +40058TIP3 H230238 6.522 5.030 20.116 -0.8482 0.5133 -1.9880 +40059TIP3 OH230239 0.060 9.496 18.424 0.3909 0.5490 1.0108 +40059TIP3 H130240 -0.010 9.539 18.474 0.2052 -1.7296 2.8307 +40059TIP3 H230241 0.137 9.550 18.441 -0.3646 1.7108 0.9539 +40060TIP3 OH230242 3.301 0.092 0.217 -0.5244 0.0412 0.0244 +40060TIP3 H130243 3.385 0.129 0.189 -0.0734 -0.1672 1.0515 +40060TIP3 H230244 3.325 0.026 0.281 -1.3877 -1.2455 -0.9292 +40061TIP3 OH230245 7.471 2.761 1.467 -0.1674 -0.2493 -0.2273 +40061TIP3 H130246 7.474 2.773 1.372 0.7922 -0.4510 -0.2320 +40061TIP3 H230247 7.503 2.672 1.482 -1.0110 -0.4921 0.2501 +40062TIP3 OH230248 0.195 5.646 18.410 0.2542 -0.0328 0.1125 +40062TIP3 H130249 0.162 5.585 18.476 -0.0623 -1.2465 -1.1048 +40062TIP3 H230250 0.188 5.597 18.328 0.6314 1.4298 -0.8190 +40063TIP3 OH230251 7.283 7.774 21.427 -0.0038 -0.1754 0.5188 +40063TIP3 H130252 7.233 7.843 21.470 0.2643 0.5809 -0.3463 +40063TIP3 H230253 7.370 7.778 21.468 0.2544 0.5508 -0.0739 +40064TIP3 OH230254 2.649 7.024 19.025 0.3126 -0.0991 -0.2108 +40064TIP3 H130255 2.632 7.105 18.977 -0.0052 -0.3177 -0.4695 +40064TIP3 H230256 2.590 6.959 18.986 2.0121 -0.9981 -1.4536 +40065TIP3 OH230257 7.439 9.298 1.994 0.6654 -0.2383 0.2918 +40065TIP3 H130258 7.487 9.221 1.965 0.1566 -0.9617 1.2859 +40065TIP3 H230259 7.506 9.363 2.014 1.4596 -1.7818 3.2936 +40066TIP3 OH230260 7.585 4.474 22.143 0.3603 1.0058 -0.3688 +40066TIP3 H130261 7.495 4.485 22.110 0.8432 2.6464 -1.2397 +40066TIP3 H230262 7.637 4.456 22.064 0.7094 -0.7248 0.2181 +40067TIP3 OH230263 1.098 7.639 21.533 0.1676 0.3072 -0.3037 +40067TIP3 H130264 1.008 7.624 21.504 0.4123 -2.0713 -0.0053 +40067TIP3 H230265 1.152 7.612 21.458 0.6670 1.0759 -0.2359 +40068TIP3 OH230266 4.791 11.098 19.856 -0.6927 -0.0312 -0.0360 +40068TIP3 H130267 4.782 11.190 19.880 0.1401 -0.1560 0.8020 +40068TIP3 H230268 4.869 11.068 19.903 -0.1360 -0.8003 -1.3742 +40069TIP3 OH230269 0.898 9.901 21.542 -0.0597 -0.4775 -0.1562 +40069TIP3 H130270 0.814 9.873 21.578 -1.3131 1.0684 -1.6814 +40069TIP3 H230271 0.875 9.947 21.461 2.3325 -0.6652 -1.0249 +40070TIP3 OH230272 7.727 5.390 0.903 0.1859 0.5719 0.0600 +40070TIP3 H130273 7.767 5.332 0.968 -0.3110 0.0834 -0.0613 +40070TIP3 H230274 7.654 5.339 0.867 0.7826 0.6227 -1.2816 +40071TIP3 OH230275 1.794 4.662 19.331 -0.6213 0.6088 -0.2193 +40071TIP3 H130276 1.792 4.734 19.394 1.4633 -0.6358 1.3823 +40071TIP3 H230277 1.817 4.704 19.248 -0.6881 1.9332 0.4062 +40072TIP3 OH230278 9.400 1.425 2.973 -0.1657 -0.3978 -0.8058 +40072TIP3 H130279 9.487 1.416 3.013 -0.8966 -0.5910 0.8157 +40072TIP3 H230280 9.380 1.519 2.980 -0.0139 -0.3221 -1.3551 +40073TIP3 OH230281 9.013 8.442 1.700 0.0912 -0.1920 0.4799 +40073TIP3 H130282 9.067 8.491 1.638 -0.0203 -0.9298 -0.2189 +40073TIP3 H230283 8.965 8.380 1.646 0.0404 -0.9030 1.3189 +40074TIP3 OH230284 7.321 4.075 21.241 -0.1749 -0.3251 0.0716 +40074TIP3 H130285 7.319 3.999 21.183 -1.3756 -0.0615 -0.2628 +40074TIP3 H230286 7.352 4.040 21.325 -2.6988 -1.6780 0.5489 +40075TIP3 OH230287 11.389 0.242 21.436 0.0197 0.4607 -0.1977 +40075TIP3 H130288 11.326 0.275 21.372 -0.5749 0.5802 0.4414 +40075TIP3 H230289 11.457 0.200 21.383 0.0532 1.4309 -0.9640 +40076TIP3 OH230290 0.328 9.488 1.524 -0.0632 0.3506 -0.2606 +40076TIP3 H130291 0.342 9.553 1.593 -0.2864 -0.4979 0.6029 +40076TIP3 H230292 0.256 9.523 1.472 -1.3155 0.0274 1.1921 +40077TIP3 OH230293 6.314 11.109 20.089 0.3636 -0.5416 0.2694 +40077TIP3 H130294 6.271 11.186 20.053 1.7651 -0.7353 -2.0278 +40077TIP3 H230295 6.371 11.077 20.018 1.6058 -2.3157 1.9345 +40078TIP3 OH230296 6.364 4.387 22.233 0.8119 0.0499 0.7205 +40078TIP3 H130297 6.429 4.357 22.168 -1.2487 -0.1458 -1.3857 +40078TIP3 H230298 6.302 4.314 22.240 0.7902 0.1975 2.7502 +40079TIP3 OH230299 7.067 1.440 1.497 0.6754 0.2786 0.0863 +40079TIP3 H130300 7.050 1.347 1.482 -2.0196 0.5614 0.8277 +40079TIP3 H230301 7.162 1.447 1.495 1.0043 -2.5802 0.5275 +40080TIP3 OH230302 7.583 7.796 3.391 -0.0803 -0.6667 0.1199 +40080TIP3 H130303 7.524 7.722 3.376 -1.0578 0.3134 -1.2315 +40080TIP3 H230304 7.544 7.843 3.465 0.2590 -1.2279 0.6556 +40081TIP3 OH230305 4.933 7.258 0.581 -0.1311 0.1047 0.2253 +40081TIP3 H130306 4.901 7.172 0.557 -0.0405 0.3019 -0.6193 +40081TIP3 H230307 5.003 7.277 0.518 -1.2745 1.5034 -0.6914 +40082TIP3 OH230308 2.205 9.034 19.116 -0.0411 -0.2596 0.1003 +40082TIP3 H130309 2.188 9.127 19.103 -0.6398 -0.2967 0.5599 +40082TIP3 H230310 2.119 8.997 19.135 0.5993 -0.3060 3.5896 +40083TIP3 OH230311 3.335 6.947 1.237 0.2783 0.2613 0.0886 +40083TIP3 H130312 3.285 6.881 1.285 -1.6290 0.3086 -1.6847 +40083TIP3 H230313 3.346 7.019 1.298 0.2901 -0.7379 1.2968 +40084TIP3 OH230314 0.126 1.166 21.262 -0.5351 -0.6426 -0.4160 +40084TIP3 H130315 0.194 1.156 21.195 -0.6596 1.8859 -1.0456 +40084TIP3 H230316 0.166 1.224 21.327 -1.5876 -0.2769 -0.0798 +40085TIP3 OH230317 3.785 4.070 19.781 -0.5290 -0.0731 0.2653 +40085TIP3 H130318 3.718 4.119 19.734 2.1243 2.7271 -0.9375 +40085TIP3 H230319 3.779 4.101 19.871 -0.0858 1.1409 -0.1042 +40086TIP3 OH230320 8.595 6.294 20.697 -0.2407 0.6921 -0.3415 +40086TIP3 H130321 8.644 6.278 20.778 -1.8595 -0.2927 0.4972 +40086TIP3 H230322 8.581 6.388 20.695 0.8312 0.8725 -0.1094 +40087TIP3 OH230323 4.325 1.564 0.080 -0.0257 -0.1697 -0.2395 +40087TIP3 H130324 4.406 1.601 0.115 0.3671 -0.3297 -0.9732 +40087TIP3 H230325 4.291 1.509 0.152 0.7161 -0.4122 -0.0624 +40088TIP3 OH230326 2.416 9.155 3.629 0.2867 -0.8678 -0.5114 +40088TIP3 H130327 2.399 9.173 3.537 1.3282 0.4038 -0.4888 +40088TIP3 H230328 2.390 9.235 3.675 0.7540 -1.0899 0.1611 +40089TIP3 OH230329 7.140 9.160 19.220 -0.0672 -0.5063 -0.1152 +40089TIP3 H130330 7.118 9.228 19.157 0.8268 1.8120 1.8803 +40089TIP3 H230331 7.218 9.117 19.184 -0.8476 -0.7577 -1.5695 +40090TIP3 OH230332 7.751 9.435 2.259 0.0946 -0.1193 0.2399 +40090TIP3 H130333 7.727 9.351 2.219 -1.9121 0.3992 0.2257 +40090TIP3 H230334 7.780 9.412 2.348 1.6495 -0.9955 -0.4665 +40091TIP3 OH230335 1.209 1.708 20.201 0.6995 -0.2890 -0.0526 +40091TIP3 H130336 1.119 1.677 20.206 0.6359 -0.0701 0.2055 +40091TIP3 H230337 1.263 1.633 20.225 0.4852 0.2290 2.2511 +40092TIP3 OH230338 5.731 10.615 18.687 0.3120 -0.0374 -0.2146 +40092TIP3 H130339 5.800 10.558 18.720 1.1655 0.6028 -0.8450 +40092TIP3 H230340 5.671 10.555 18.642 -0.1170 -0.7264 1.2134 +40093TIP3 OH230341 3.007 0.399 0.850 0.2056 -0.1242 0.4983 +40093TIP3 H130342 3.075 0.450 0.806 -0.1434 -0.1573 -0.0933 +40093TIP3 H230343 2.950 0.464 0.890 0.1692 -0.0773 0.3675 +40094TIP3 OH230344 0.054 6.186 19.686 -0.3452 -0.4630 0.0400 +40094TIP3 H130345 0.062 6.219 19.597 -1.0124 -2.1450 -0.6930 +40094TIP3 H230346 0.130 6.127 19.696 -1.1993 -1.6279 -0.0817 +40095TIP3 OH230347 5.323 6.010 19.842 1.0009 -0.8190 -0.1200 +40095TIP3 H130348 5.306 5.923 19.878 0.4564 0.0446 1.8748 +40095TIP3 H230349 5.255 6.066 19.879 0.7220 0.3058 -2.1673 +40096TIP3 OH230350 2.504 11.475 18.797 -0.3130 -0.1562 -0.3213 +40096TIP3 H130351 2.453 11.434 18.867 -0.5367 -0.1001 -0.4504 +40096TIP3 H230352 2.458 11.450 18.717 -1.7561 2.1278 -0.3074 +40097TIP3 OH230353 8.512 4.463 0.476 0.7470 -0.6393 -0.0324 +40097TIP3 H130354 8.455 4.386 0.470 -1.9185 1.3042 -2.0161 +40097TIP3 H230355 8.585 4.443 0.417 0.8205 -2.1533 0.5249 +40098TIP3 OH230356 10.599 11.243 18.874 -0.0767 -0.1552 -0.4151 +40098TIP3 H130357 10.510 11.274 18.860 -0.2979 -0.1952 0.7341 +40098TIP3 H230358 10.644 11.259 18.792 -1.3263 -0.7746 -1.2588 +40099TIP3 OH230359 2.431 1.524 18.831 -0.2784 0.2494 0.4040 +40099TIP3 H130360 2.496 1.592 18.816 1.0324 -1.2806 -1.3525 +40099TIP3 H230361 2.458 1.482 18.913 0.6887 -0.0395 -0.0466 +40100TIP3 OH230362 6.752 8.564 1.150 -0.2890 0.3402 -0.4485 +40100TIP3 H130363 6.764 8.527 1.237 -1.1391 0.1275 -0.4197 +40100TIP3 H230364 6.666 8.533 1.122 0.6689 -1.0119 -2.0704 +40101TIP3 OH230365 11.216 4.922 3.157 0.4737 -0.3193 0.0387 +40101TIP3 H130366 11.293 4.931 3.213 -0.2975 1.4108 0.9071 +40101TIP3 H230367 11.196 4.829 3.159 1.9493 -0.6511 0.6069 +40102TIP3 OH230368 7.206 2.218 2.508 0.1441 -0.2675 0.0102 +40102TIP3 H130369 7.217 2.182 2.596 1.6891 -0.8264 -0.3737 +40102TIP3 H230370 7.295 2.235 2.478 -0.4550 3.0873 -0.1944 +40103TIP3 OH230371 10.648 5.888 20.690 -0.2276 0.0579 -0.3731 +40103TIP3 H130372 10.631 5.874 20.597 0.3024 0.4716 -0.5359 +40103TIP3 H230373 10.602 5.816 20.734 -0.7188 0.0258 -0.9316 +40104TIP3 OH230374 3.917 6.288 20.744 0.1034 0.8552 -0.5281 +40104TIP3 H130375 3.956 6.272 20.659 2.3120 1.1768 0.3600 +40104TIP3 H230376 3.962 6.366 20.778 -1.1198 1.0818 0.7147 +40105TIP3 OH230377 3.359 10.011 20.132 -0.0468 -0.5930 -0.1777 +40105TIP3 H130378 3.312 10.068 20.072 -1.3673 -2.3592 -0.9081 +40105TIP3 H230379 3.372 10.063 20.211 0.4508 1.3013 -1.4517 +40106TIP3 OH230380 1.905 4.521 18.694 -0.5962 0.4649 -0.1211 +40106TIP3 H130381 1.902 4.432 18.728 1.6524 -0.3980 -1.9176 +40106TIP3 H230382 1.832 4.526 18.632 -0.2392 -0.4305 -0.6262 +40107TIP3 OH230383 11.567 7.754 1.792 -0.3001 0.1605 -0.5093 +40107TIP3 H130384 11.646 7.750 1.737 -0.7924 -1.1277 -1.1718 +40107TIP3 H230385 11.494 7.748 1.730 -0.8819 -0.4776 0.2101 +40108TIP3 OH230386 5.424 7.502 21.549 0.6925 0.2025 -0.9154 +40108TIP3 H130387 5.364 7.577 21.557 0.1019 -0.2548 -0.9889 +40108TIP3 H230388 5.508 7.542 21.528 0.6409 0.9190 0.1697 +40109TIP3 OH230389 0.736 6.870 0.354 -0.2205 0.9860 0.4044 +40109TIP3 H130390 0.667 6.849 0.417 0.8684 1.0465 1.6587 +40109TIP3 H230391 0.804 6.806 0.370 -0.1712 0.6122 -1.1710 +40110TIP3 OH230392 8.900 7.696 20.043 0.0212 -0.1359 0.2600 +40110TIP3 H130393 8.947 7.676 20.124 2.7251 1.3213 -0.8521 +40110TIP3 H230394 8.958 7.668 19.973 -0.0909 2.8924 -1.2007 +40111TIP3 OH230395 10.570 9.421 2.780 0.0776 0.1345 0.0258 +40111TIP3 H130396 10.497 9.432 2.841 1.3075 0.4864 1.4969 +40111TIP3 H230397 10.558 9.333 2.744 -1.5044 0.4862 -0.4061 +40112TIP3 OH230398 2.542 11.014 19.701 -0.5016 0.0391 0.0762 +40112TIP3 H130399 2.575 11.089 19.750 1.3274 -0.0115 -0.9840 +40112TIP3 H230400 2.521 11.049 19.614 0.4741 -0.6455 -0.4638 +40113TIP3 OH230401 8.937 8.164 19.703 0.0879 -0.3393 -0.0569 +40113TIP3 H130402 8.848 8.187 19.731 0.2145 -0.9306 0.8511 +40113TIP3 H230403 8.991 8.175 19.781 0.6010 -1.1794 -0.2801 +40114TIP3 OH230404 10.569 0.709 19.982 -0.0199 -0.5850 0.3150 +40114TIP3 H130405 10.520 0.649 20.037 -1.2575 -0.4355 -0.5791 +40114TIP3 H230406 10.557 0.676 19.893 -2.1242 1.8036 -0.4249 +40115TIP3 OH230407 5.458 3.303 2.357 0.2386 -0.2527 -0.1220 +40115TIP3 H130408 5.391 3.256 2.408 0.1130 0.5857 0.5000 +40115TIP3 H230409 5.432 3.290 2.266 1.5833 -3.5391 -0.2018 +40116TIP3 OH230410 8.229 9.845 19.515 0.3267 0.3499 -0.3752 +40116TIP3 H130411 8.161 9.779 19.501 -0.4620 1.0197 0.1701 +40116TIP3 H230412 8.228 9.861 19.609 -0.8050 2.4531 -0.6753 +40117TIP3 OH230413 4.746 5.703 20.771 0.3050 -0.0028 0.1004 +40117TIP3 H130414 4.729 5.796 20.787 0.1854 -0.1545 0.8603 +40117TIP3 H230415 4.764 5.698 20.677 0.9850 0.8920 0.1759 +40118TIP3 OH230416 2.807 10.748 1.459 0.3772 -0.5146 -0.2052 +40118TIP3 H130417 2.787 10.811 1.528 0.4212 -0.3473 -0.3410 +40118TIP3 H230418 2.748 10.674 1.475 -0.6266 0.1227 -0.8118 +40119TIP3 OH230419 6.658 8.186 3.886 0.1258 -0.3687 -0.5881 +40119TIP3 H130420 6.639 8.228 3.802 -1.0072 -0.6978 -0.5083 +40119TIP3 H230421 6.666 8.259 3.948 -2.9058 -0.2138 -0.2328 +40120TIP3 OH230422 6.876 6.242 20.531 -0.7634 -0.2478 -0.0584 +40120TIP3 H130423 6.792 6.209 20.499 -0.2964 -1.6779 0.1201 +40120TIP3 H230424 6.853 6.305 20.598 -1.7270 1.1947 -1.6621 +40121TIP3 OH230425 5.649 6.351 19.268 0.0829 0.0922 -1.0134 +40121TIP3 H130426 5.642 6.392 19.354 0.5367 -0.4872 -0.6895 +40121TIP3 H230427 5.739 6.371 19.239 0.4041 -0.8787 -0.7303 +40122TIP3 OH230428 6.130 11.103 0.708 0.2953 -0.7254 -0.0058 +40122TIP3 H130429 6.162 11.161 0.778 -1.2034 -0.5333 0.5507 +40122TIP3 H230430 6.152 11.150 0.627 0.8293 -0.3018 0.3751 +40123TIP3 OH230431 9.702 0.338 2.687 -0.0402 -0.0093 -0.1004 +40123TIP3 H130432 9.730 0.283 2.614 -1.1252 -1.0301 0.2302 +40123TIP3 H230433 9.635 0.287 2.732 1.6603 -0.1181 2.5795 +40124TIP3 OH230434 9.076 6.205 2.022 0.1626 -0.3404 0.3149 +40124TIP3 H130435 9.106 6.192 1.932 2.3857 -0.0550 0.9562 +40124TIP3 H230436 8.995 6.255 2.013 1.2430 1.2207 -1.4913 +40125TIP3 OH230437 5.057 4.002 1.409 0.8587 -0.1380 0.2898 +40125TIP3 H130438 5.040 3.989 1.316 -2.9094 0.8783 0.6651 +40125TIP3 H230439 5.107 3.925 1.435 -0.4053 -1.8820 -2.0569 +40126TIP3 OH230440 8.315 11.204 20.719 -0.0315 -0.1793 -0.0077 +40126TIP3 H130441 8.267 11.266 20.664 -0.7906 -0.0277 0.8007 +40126TIP3 H230442 8.380 11.258 20.765 -1.8528 0.3942 2.0420 +40127TIP3 OH230443 10.276 6.789 1.151 -0.1243 0.6357 -0.4257 +40127TIP3 H130444 10.298 6.832 1.234 0.7503 -1.6276 0.5978 +40127TIP3 H230445 10.182 6.772 1.157 -0.1724 0.9719 -0.1609 +40128TIP3 OH230446 9.483 3.751 19.090 0.2566 0.2887 0.1278 +40128TIP3 H130447 9.526 3.758 19.004 -0.2831 2.2805 -0.0287 +40128TIP3 H230448 9.395 3.719 19.071 0.2391 0.4373 -0.0449 +40129TIP3 OH230449 3.187 2.565 19.918 0.5614 0.0641 0.4229 +40129TIP3 H130450 3.255 2.599 19.859 -0.5256 0.8021 -0.4604 +40129TIP3 H230451 3.123 2.525 19.859 -0.3871 0.5217 1.1177 +40130TIP3 OH230452 2.367 8.795 21.757 -0.2012 0.2309 0.2246 +40130TIP3 H130453 2.429 8.740 21.805 -1.6179 0.0937 2.0115 +40130TIP3 H230454 2.402 8.883 21.763 -0.1365 0.1472 1.1503 +40131TIP3 OH230455 11.442 4.321 20.828 -0.3326 -0.3582 0.6250 +40131TIP3 H130456 11.362 4.319 20.880 -1.0007 0.7051 -0.3179 +40131TIP3 H230457 11.489 4.398 20.861 -0.7876 0.3584 -0.3384 +40132TIP3 OH230458 1.500 9.568 0.702 -0.2250 0.3676 0.1825 +40132TIP3 H130459 1.453 9.536 0.625 1.9410 0.7951 -1.4345 +40132TIP3 H230460 1.441 9.552 0.776 -3.0683 1.3927 -1.7147 +40133TIP3 OH230461 2.731 2.615 19.943 -0.0054 -0.0831 -0.3846 +40133TIP3 H130462 2.642 2.588 19.920 -0.2080 2.0817 -2.5138 +40133TIP3 H230463 2.720 2.679 20.013 -0.0688 -0.2422 -0.2488 +40134TIP3 OH230464 3.726 6.267 21.121 0.1842 -0.1299 0.3396 +40134TIP3 H130465 3.660 6.215 21.167 1.1556 -0.5868 1.2272 +40134TIP3 H230466 3.677 6.342 21.087 -1.0141 -1.0223 0.0071 +40135TIP3 OH230467 10.322 3.030 20.598 -0.2153 -0.8492 0.9410 +40135TIP3 H130468 10.376 2.953 20.617 1.4421 0.1930 0.5490 +40135TIP3 H230469 10.367 3.102 20.641 -1.7843 -0.0640 1.3468 +40136TIP3 OH230470 1.735 7.638 20.881 -0.0914 -0.0219 0.1356 +40136TIP3 H130471 1.735 7.597 20.968 -1.2335 -0.2266 0.0572 +40136TIP3 H230472 1.644 7.664 20.867 0.3759 1.4583 -0.3342 +40137TIP3 OH230473 1.045 9.156 1.897 0.4448 -0.4028 0.4283 +40137TIP3 H130474 0.973 9.218 1.915 0.2319 -0.3024 -0.6495 +40137TIP3 H230475 1.044 9.096 1.971 0.2801 0.5471 1.2206 +40138TIP3 OH230476 3.767 6.424 22.132 0.1222 0.4402 0.0671 +40138TIP3 H130477 3.719 6.363 22.189 -1.5121 0.3218 -1.3353 +40138TIP3 H230478 3.746 6.510 22.167 1.5232 0.2715 1.3827 +40139TIP3 OH230479 6.290 8.676 19.033 -0.4750 0.3183 -0.2551 +40139TIP3 H130480 6.304 8.699 18.941 0.0593 -1.2702 -0.5954 +40139TIP3 H230481 6.375 8.645 19.063 -0.6585 0.7825 0.7841 +40140TIP3 OH230482 8.141 10.769 19.026 -0.2499 -0.0610 -0.0035 +40140TIP3 H130483 8.235 10.758 19.010 0.1611 1.8653 0.8309 +40140TIP3 H230484 8.115 10.691 19.074 1.1363 -0.2035 0.5446 +40141TIP3 OH230485 9.519 5.147 2.310 -0.0736 0.3190 0.0789 +40141TIP3 H130486 9.474 5.231 2.311 0.5417 0.6894 2.0567 +40141TIP3 H230487 9.521 5.122 2.218 -2.9445 0.9803 -0.2711 +40142TIP3 OH230488 6.820 11.245 19.535 0.7116 0.4014 0.3649 +40142TIP3 H130489 6.861 11.309 19.593 -0.7137 2.0765 -0.3575 +40142TIP3 H230490 6.882 11.173 19.530 2.3978 1.7232 1.2540 +40143TIP3 OH230491 1.581 4.106 22.102 0.2023 -1.4404 0.3566 +40143TIP3 H130492 1.495 4.106 22.145 0.2630 -2.3914 0.4940 +40143TIP3 H230493 1.642 4.083 22.172 0.7759 0.6296 0.6071 +40144TIP3 OH230494 10.062 10.218 20.310 -0.0291 -0.1936 -0.2194 +40144TIP3 H130495 10.125 10.285 20.281 1.1671 0.8021 3.9730 +40144TIP3 H230496 9.979 10.266 20.317 0.0625 -0.0035 -0.4097 +40145TIP3 OH230497 2.464 0.145 1.091 -0.3258 0.1431 0.2867 +40145TIP3 H130498 2.514 0.111 1.165 0.2127 0.8840 0.2818 +40145TIP3 H230499 2.531 0.176 1.030 -0.7811 1.1485 0.2770 +40146TIP3 OH230500 0.531 4.401 2.664 -1.0227 -0.4148 0.7839 +40146TIP3 H130501 0.523 4.413 2.759 -1.9037 -2.0628 0.9662 +40146TIP3 H230502 0.619 4.367 2.652 -0.2695 1.4582 0.7872 +40147TIP3 OH230503 7.655 3.699 2.803 0.1685 -0.1062 0.0489 +40147TIP3 H130504 7.648 3.624 2.744 1.3791 0.9928 -1.5642 +40147TIP3 H230505 7.682 3.772 2.747 1.5153 0.9712 1.9859 +40148TIP3 OH230506 11.042 7.247 2.459 -0.4767 0.4940 -0.1985 +40148TIP3 H130507 10.950 7.254 2.484 -0.6412 -0.0249 -0.6229 +40148TIP3 H230508 11.062 7.330 2.417 -0.7620 0.5975 -0.1291 +40149TIP3 OH230509 2.317 10.142 20.455 -0.1262 -0.1511 -0.1675 +40149TIP3 H130510 2.375 10.118 20.527 0.2367 -0.1619 -0.4638 +40149TIP3 H230511 2.235 10.166 20.498 0.3873 0.7600 0.3126 +40150TIP3 OH230512 10.102 0.550 1.570 0.2801 -0.0068 0.5636 +40150TIP3 H130513 10.057 0.484 1.518 -1.3780 1.9603 -0.6288 +40150TIP3 H230514 10.194 0.524 1.567 0.2987 -0.0801 -3.3467 +40151TIP3 OH230515 10.697 11.152 20.388 0.1461 0.1569 -0.1910 +40151TIP3 H130516 10.770 11.093 20.403 0.5454 0.0751 -2.2191 +40151TIP3 H230517 10.620 11.095 20.381 -0.0858 0.2122 1.5141 +40152TIP3 OH230518 6.681 1.114 2.556 -0.6730 0.0900 0.3755 +40152TIP3 H130519 6.767 1.114 2.515 -0.3673 -2.8231 0.8330 +40152TIP3 H230520 6.619 1.122 2.483 -0.0476 -1.1996 -0.3274 +40153TIP3 OH230521 4.505 2.517 19.904 -0.1184 0.1865 -0.0757 +40153TIP3 H130522 4.516 2.527 19.810 0.5046 1.9616 0.1361 +40153TIP3 H230523 4.507 2.423 19.919 -1.7566 -0.2206 -1.9894 +40154TIP3 OH230524 2.073 3.979 3.083 0.0910 -0.1989 -0.0474 +40154TIP3 H130525 2.001 4.040 3.065 1.5269 1.7235 0.4099 +40154TIP3 H230526 2.103 4.002 3.170 -0.4664 -2.8663 0.9602 +40155TIP3 OH230527 1.309 2.164 19.416 -0.6349 -0.0093 0.3321 +40155TIP3 H130528 1.365 2.176 19.339 -0.3962 -0.4491 0.4312 +40155TIP3 H230529 1.354 2.209 19.487 0.4308 -1.6931 0.7807 +40156TIP3 OH230530 1.873 1.246 21.932 0.0125 -0.2819 0.5021 +40156TIP3 H130531 1.794 1.299 21.925 0.7397 0.8121 0.2027 +40156TIP3 H230532 1.940 1.298 21.887 1.2896 -0.3662 2.2002 +40157TIP3 OH230533 2.408 5.869 2.185 -0.6893 -0.0509 0.0356 +40157TIP3 H130534 2.489 5.868 2.235 -1.3733 -2.1179 1.2217 +40157TIP3 H230535 2.382 5.777 2.179 -1.7029 0.3135 -2.4137 +40158TIP3 OH230536 6.116 2.559 0.440 -0.3442 0.1145 -0.0340 +40158TIP3 H130537 6.105 2.465 0.424 -0.6639 0.3505 -1.2946 +40158TIP3 H230538 6.192 2.584 0.388 0.9208 0.2199 1.7787 +40159TIP3 OH230539 9.387 10.601 19.291 0.4643 -0.0598 0.1873 +40159TIP3 H130540 9.380 10.682 19.240 -0.6476 0.6633 1.4272 +40159TIP3 H230541 9.390 10.532 19.225 0.9612 0.9491 -0.8954 +40160TIP3 OH230542 7.348 2.981 3.298 -0.3173 0.0137 -0.2904 +40160TIP3 H130543 7.281 3.029 3.251 -0.7534 0.7333 1.0100 +40160TIP3 H230544 7.328 2.889 3.282 -0.9595 0.2422 -0.8057 +40161TIP3 OH230545 9.770 11.322 21.398 0.3392 -0.3569 -0.2858 +40161TIP3 H130546 9.693 11.271 21.371 0.2584 -0.9708 1.0698 +40161TIP3 H230547 9.739 11.413 21.397 -0.9852 -0.7128 1.9486 +40162TIP3 OH230548 1.058 11.176 2.151 -0.0898 -0.3424 0.4592 +40162TIP3 H130549 1.126 11.109 2.152 1.3040 0.9998 -0.2456 +40162TIP3 H230550 1.062 11.213 2.063 -1.9320 -0.3868 0.3062 +40163TIP3 OH230551 10.529 9.544 19.431 -0.2393 -0.3653 -0.0329 +40163TIP3 H130552 10.528 9.499 19.515 -1.2067 0.5907 0.4962 +40163TIP3 H230553 10.591 9.495 19.378 0.5319 -0.8824 1.2939 +40164TIP3 OH230554 6.191 4.973 20.973 0.4328 -0.1990 -0.0664 +40164TIP3 H130555 6.238 4.930 20.901 0.2034 1.2219 -1.0956 +40164TIP3 H230556 6.226 4.930 21.052 0.8875 -1.6004 -0.9792 +40165TIP3 OH230557 10.474 0.679 22.435 0.6703 -0.4156 0.4110 +40165TIP3 H130558 10.568 0.694 22.422 0.7360 -1.7356 -0.8092 +40165TIP3 H230559 10.446 0.630 22.358 -1.2911 0.9430 0.1688 +40166TIP3 OH230560 8.113 6.918 21.338 0.5195 0.5434 0.1867 +40166TIP3 H130561 8.132 6.996 21.285 0.6971 0.9945 0.9034 +40166TIP3 H230562 8.199 6.882 21.358 0.4086 -0.6620 -1.3156 +40167TIP3 OH230563 6.132 7.471 18.888 -0.0688 -0.3206 1.0487 +40167TIP3 H130564 6.216 7.427 18.876 0.8134 1.7271 -1.1006 +40167TIP3 H230565 6.140 7.553 18.839 -3.0025 0.4001 1.5492 +40168TIP3 OH230566 0.174 10.317 0.842 0.3075 0.8871 -0.2331 +40168TIP3 H130567 0.228 10.267 0.903 -1.5327 -1.5515 -0.4192 +40168TIP3 H230568 0.129 10.381 0.896 0.1417 0.0255 0.6903 +40169TIP3 OH230569 10.703 5.567 21.254 -0.1001 -0.1921 0.0385 +40169TIP3 H130570 10.675 5.563 21.345 -0.8702 -0.8244 -0.2207 +40169TIP3 H230571 10.799 5.572 21.259 -0.1816 1.0786 0.9021 +40170TIP3 OH230572 10.308 10.250 1.778 0.3571 -0.0078 -0.2433 +40170TIP3 H130573 10.342 10.179 1.724 4.2322 1.1607 0.3942 +40170TIP3 H230574 10.277 10.315 1.714 -1.2503 -1.2978 -0.8465 +40171TIP3 OH230575 6.841 1.142 2.218 -0.1262 0.2003 -0.2020 +40171TIP3 H130576 6.822 1.216 2.276 -1.7283 -0.2715 -0.0730 +40171TIP3 H230577 6.771 1.079 2.236 0.8710 -1.1062 -0.7281 +40172TIP3 OH230578 3.657 7.286 21.182 0.1431 -0.5334 -0.4470 +40172TIP3 H130579 3.585 7.325 21.133 0.2379 0.0932 -0.0994 +40172TIP3 H230580 3.623 7.203 21.215 -0.1716 -0.5903 -0.9119 +40173TIP3 OH230581 5.409 6.699 0.970 0.6539 0.5224 0.1836 +40173TIP3 H130582 5.354 6.696 1.048 1.5402 1.6918 0.8983 +40173TIP3 H230583 5.359 6.652 0.903 0.2118 -1.1766 1.6456 +40174TIP3 OH230584 1.902 2.505 22.197 0.2693 0.5423 0.8469 +40174TIP3 H130585 1.887 2.423 22.242 -1.8704 0.0370 -0.6245 +40174TIP3 H230586 1.993 2.528 22.217 0.5476 -1.5546 2.2379 +40175TIP3 OH230587 4.475 8.263 19.645 0.1410 0.2770 -0.1906 +40175TIP3 H130588 4.400 8.253 19.704 -1.7529 0.5310 -2.4385 +40175TIP3 H230589 4.534 8.322 19.692 -0.0891 -1.4832 2.4941 +40176TIP3 OH230590 4.911 10.637 18.813 -0.3199 0.2207 -0.0616 +40176TIP3 H130591 4.964 10.588 18.750 -1.0001 -0.0990 -0.3943 +40176TIP3 H230592 4.881 10.713 18.764 -1.0746 -0.1674 -0.2168 +40177TIP3 OH230593 7.818 10.726 18.969 -0.2544 0.0210 -0.3603 +40177TIP3 H130594 7.852 10.723 19.058 1.1873 -0.7900 -0.8919 +40177TIP3 H230595 7.890 10.691 18.915 -0.3122 2.2888 -2.0774 +40178TIP3 OH230596 5.180 5.979 2.412 -0.3589 0.4862 0.2278 +40178TIP3 H130597 5.134 6.063 2.410 0.0075 0.6793 -0.8135 +40178TIP3 H230598 5.157 5.937 2.330 -0.0198 -0.1490 0.4504 +40179TIP3 OH230599 1.274 7.385 20.799 -0.0291 0.0881 -0.2741 +40179TIP3 H130600 1.235 7.422 20.879 -0.1379 -1.7274 0.5621 +40179TIP3 H230601 1.213 7.412 20.730 0.2309 1.9615 0.1621 +40180TIP3 OH230602 11.491 9.280 3.512 -0.4199 0.1112 -0.0763 +40180TIP3 H130603 11.547 9.333 3.569 -0.3388 1.0811 -1.0164 +40180TIP3 H230604 11.479 9.198 3.560 -0.0006 0.7199 1.1269 +40181TIP3 OH230605 2.551 10.298 1.767 0.1939 0.0919 0.0285 +40181TIP3 H130606 2.497 10.222 1.790 0.3390 -0.0614 -0.1322 +40181TIP3 H230607 2.530 10.364 1.833 1.7303 -0.8636 1.5628 +40182TIP3 OH230608 8.200 8.781 3.781 0.3897 0.4572 -0.3804 +40182TIP3 H130609 8.259 8.714 3.815 1.7543 -0.0427 -3.3694 +40182TIP3 H230610 8.258 8.850 3.750 -0.9620 2.6890 1.7454 +40183TIP3 OH230611 4.186 1.946 1.716 -0.5062 -0.0672 0.3092 +40183TIP3 H130612 4.103 1.952 1.763 -1.4014 -0.6488 -1.1410 +40183TIP3 H230613 4.185 1.859 1.676 1.0453 -0.2873 0.6751 +40184TIP3 OH230614 11.485 1.668 21.775 -0.3435 0.1690 -0.3084 +40184TIP3 H130615 11.398 1.637 21.801 -0.3613 0.4340 -0.0419 +40184TIP3 H230616 11.469 1.720 21.697 -0.0273 -2.4416 -2.2292 +40185TIP3 OH230617 5.100 2.601 1.818 0.3178 -0.1063 -0.1013 +40185TIP3 H130618 5.109 2.526 1.759 -3.3501 -1.0871 0.3558 +40185TIP3 H230619 5.048 2.664 1.768 0.9194 0.9479 0.5618 +40186TIP3 OH230620 0.470 7.707 21.872 0.2902 -0.3754 -0.3379 +40186TIP3 H130621 0.476 7.780 21.933 0.4978 -0.5019 -0.2059 +40186TIP3 H230622 0.452 7.749 21.787 0.0297 -0.2002 -0.1979 +40187TIP3 OH230623 5.841 4.805 20.252 0.2109 0.5718 0.0411 +40187TIP3 H130624 5.910 4.824 20.317 1.1005 -0.5799 -0.5287 +40187TIP3 H230625 5.827 4.711 20.260 -0.8735 0.6972 -0.2966 +40188TIP3 OH230626 8.379 1.052 21.621 -0.3294 0.2709 -0.0762 +40188TIP3 H130627 8.288 1.022 21.610 -0.0053 -0.1135 -2.0740 +40188TIP3 H230628 8.376 1.145 21.600 -0.6030 0.7613 1.9895 +40189TIP3 OH230629 10.177 10.169 2.188 -0.0403 -0.3903 -0.1326 +40189TIP3 H130630 10.227 10.093 2.216 -0.3963 -0.4715 0.2925 +40189TIP3 H230631 10.093 10.134 2.159 -0.2847 -0.1466 0.2601 +40190TIP3 OH230632 2.456 3.064 20.613 0.7767 -0.5747 -0.0872 +40190TIP3 H130633 2.468 3.144 20.561 2.7906 -0.8468 -0.1229 +40190TIP3 H230634 2.506 3.080 20.693 0.5804 -1.5251 0.2405 +40191TIP3 OH230635 7.510 11.287 19.163 0.0363 0.5288 0.6733 +40191TIP3 H130636 7.534 11.261 19.252 -1.8096 -0.2501 0.9770 +40191TIP3 H230637 7.505 11.205 19.115 1.6899 0.9856 -0.3792 +40192TIP3 OH230638 0.868 0.523 1.517 0.5366 0.1538 -0.2250 +40192TIP3 H130639 0.853 0.497 1.608 1.4721 -2.3467 -0.7023 +40192TIP3 H230640 0.963 0.530 1.510 0.5629 -0.9403 -1.2720 +40193TIP3 OH230641 10.668 7.893 0.068 0.5573 -0.0246 0.1005 +40193TIP3 H130642 10.741 7.882 0.129 1.2222 0.4613 -0.6012 +40193TIP3 H230643 10.635 7.981 0.085 0.7087 0.0913 -0.2078 +40194TIP3 OH230644 8.985 7.985 3.538 0.3099 -0.7591 -0.5975 +40194TIP3 H130645 9.037 8.054 3.578 -1.3547 1.1161 -1.4777 +40194TIP3 H230646 8.906 7.980 3.591 -0.4183 -0.6361 -1.6391 +40195TIP3 OH230647 7.346 4.231 0.094 0.7259 0.0081 0.6023 +40195TIP3 H130648 7.428 4.183 0.108 -0.2608 -1.6181 1.1189 +40195TIP3 H230649 7.359 4.275 0.010 1.1764 -2.4009 -0.6885 +40196TIP3 OH230650 9.076 9.775 20.543 -0.3590 -0.4375 -0.4115 +40196TIP3 H130651 9.147 9.834 20.570 -0.5797 -0.6227 0.6456 +40196TIP3 H230652 9.010 9.832 20.504 -1.2749 0.3072 2.0286 +40197TIP3 OH230653 7.643 8.481 2.161 -0.4633 -0.2525 0.4665 +40197TIP3 H130654 7.643 8.449 2.070 -0.2283 1.2873 -0.1073 +40197TIP3 H230655 7.734 8.501 2.179 -0.5342 -0.3943 0.9922 +40198TIP3 OH230656 2.968 4.808 20.048 0.0746 0.2806 -0.1632 +40198TIP3 H130657 2.930 4.883 20.001 0.9547 0.3372 -0.8181 +40198TIP3 H230658 3.037 4.776 19.989 0.8388 0.0029 0.8556 +40199TIP3 OH230659 0.750 7.310 19.880 -1.1644 0.8765 -0.0863 +40199TIP3 H130660 0.765 7.387 19.825 -2.2507 1.0299 -0.1831 +40199TIP3 H230661 0.698 7.251 19.825 0.8894 -0.6001 -0.5625 +40200TIP3 OH230662 3.479 0.947 3.014 0.1777 0.3671 0.0335 +40200TIP3 H130663 3.493 0.871 2.957 0.7984 -0.0503 0.7278 +40200TIP3 H230664 3.568 0.976 3.037 -0.0579 0.1069 1.3336 +40201TIP3 OH230665 3.770 8.019 19.539 -0.8149 0.0321 0.0507 +40201TIP3 H130666 3.771 7.950 19.605 -1.1898 -0.5614 -0.5588 +40201TIP3 H230667 3.768 7.973 19.455 -0.0981 0.7689 -0.3969 +40202TIP3 OH230668 1.426 8.599 20.695 -0.0066 -0.2814 -0.5902 +40202TIP3 H130669 1.461 8.539 20.629 1.5326 0.2040 -0.2564 +40202TIP3 H230670 1.369 8.658 20.646 -0.0035 -0.8027 -1.2408 +40203TIP3 OH230671 11.220 1.280 22.399 -0.1858 -0.8099 -0.0572 +40203TIP3 H130672 11.267 1.287 22.316 0.2938 -0.9655 0.1972 +40203TIP3 H230673 11.275 1.325 22.462 -1.9620 1.9983 -0.3552 +40204TIP3 OH230674 1.066 5.907 20.096 0.4102 0.1057 -0.2720 +40204TIP3 H130675 1.035 5.820 20.070 0.4141 0.4052 -1.2985 +40204TIP3 H230676 1.147 5.890 20.144 -1.4532 -0.7444 2.9438 +40205TIP3 OH230677 4.832 3.438 2.432 -0.1918 0.0556 0.1083 +40205TIP3 H130678 4.785 3.521 2.435 1.4394 1.0452 -0.0663 +40205TIP3 H230679 4.764 3.371 2.432 -1.6063 1.4173 -1.2698 +40206TIP3 OH230680 3.260 2.474 2.744 0.4147 -0.1489 -0.2980 +40206TIP3 H130681 3.166 2.487 2.727 0.6475 2.7347 0.2100 +40206TIP3 H230682 3.293 2.434 2.664 -1.1641 -0.8056 -0.6636 +40207TIP3 OH230683 5.335 9.168 1.606 -0.3531 0.0663 -0.2037 +40207TIP3 H130684 5.376 9.084 1.627 -1.5444 -0.3351 0.6062 +40207TIP3 H230685 5.283 9.150 1.527 -1.3840 -0.2360 0.5226 +40208TIP3 OH230686 8.603 6.500 21.295 0.2818 -0.4256 -0.2275 +40208TIP3 H130687 8.692 6.533 21.307 1.3915 -2.4517 -2.1521 +40208TIP3 H230688 8.613 6.405 21.290 -2.1046 -0.7687 0.0833 +40209TIP3 OH230689 8.841 1.758 0.720 -0.1986 0.3460 -1.0719 +40209TIP3 H130690 8.828 1.686 0.782 1.2334 1.5298 0.7362 +40209TIP3 H230691 8.757 1.804 0.718 -1.3194 -1.6263 -2.7076 +40210TIP3 OH230692 3.063 0.317 2.804 0.4247 0.2774 -0.0321 +40210TIP3 H130693 3.016 0.273 2.875 -1.0424 -0.6196 -1.4838 +40210TIP3 H230694 3.155 0.296 2.820 0.0917 -0.2290 1.3738 +40211TIP3 OH230695 5.817 0.067 19.702 0.6411 -0.1311 0.2318 +40211TIP3 H130696 5.889 0.004 19.707 0.5705 -0.2565 -0.2655 +40211TIP3 H230697 5.843 0.128 19.633 -0.2472 -0.8544 -0.7836 +40212TIP3 OH230698 4.833 2.739 20.701 -0.2230 0.1905 0.8973 +40212TIP3 H130699 4.790 2.743 20.616 0.4268 -0.6612 0.5206 +40212TIP3 H230700 4.839 2.831 20.729 -1.6545 0.3805 0.6598 +40213TIP3 OH230701 11.393 8.519 20.752 0.0898 0.1502 -0.0029 +40213TIP3 H130702 11.453 8.473 20.695 -0.3066 -1.3083 0.7006 +40213TIP3 H230703 11.362 8.452 20.814 -1.1082 1.1836 0.5763 +40214TIP3 OH230704 8.093 10.408 0.025 -0.6683 0.3626 -0.2362 +40214TIP3 H130705 8.083 10.317 0.053 0.6509 0.3126 0.1284 +40214TIP3 H230706 8.105 10.403 -0.069 1.0421 -0.0013 -0.0249 +40215TIP3 OH230707 1.292 11.155 1.955 0.8440 0.0634 0.1039 +40215TIP3 H130708 1.261 11.134 1.867 -1.2032 -0.3512 0.8786 +40215TIP3 H230709 1.309 11.249 1.952 3.0369 -0.3090 -1.3326 +40216TIP3 OH230710 0.364 6.839 0.167 0.6460 0.5919 0.2731 +40216TIP3 H130711 0.448 6.829 0.123 -1.1373 -1.4932 -3.0579 +40216TIP3 H230712 0.356 6.760 0.221 0.4219 0.2820 -0.2084 +40217TIP3 OH230713 11.247 4.891 20.735 0.5791 -0.1739 0.2724 +40217TIP3 H130714 11.193 4.818 20.705 0.3224 0.2365 -0.2881 +40217TIP3 H230715 11.263 4.943 20.656 0.4284 0.5857 0.7312 +40218TIP3 OH230716 7.553 4.264 3.665 0.0827 0.1764 -0.4473 +40218TIP3 H130717 7.472 4.308 3.638 -0.4185 -0.5739 -0.2001 +40218TIP3 H230718 7.532 4.171 3.661 0.5653 0.0032 0.7725 +40219TIP3 OH230719 11.558 9.518 20.281 -0.4310 -0.6861 0.1843 +40219TIP3 H130720 11.569 9.552 20.369 1.1248 -0.8513 0.0822 +40219TIP3 H230721 11.486 9.569 20.244 -0.1364 0.3854 1.0472 +40220TIP3 OH230722 7.442 4.760 20.756 0.3428 0.0357 -0.0575 +40220TIP3 H130723 7.366 4.814 20.735 0.5617 0.5841 0.5285 +40220TIP3 H230724 7.496 4.763 20.677 -0.1945 -0.2736 -0.4367 +40221TIP3 OH230725 4.238 8.564 21.917 0.5219 -0.4588 0.1705 +40221TIP3 H130726 4.259 8.619 21.992 -0.3953 -0.0022 0.1051 +40221TIP3 H230727 4.147 8.585 21.896 0.5188 -1.1562 -0.5783 +40222TIP3 OH230728 9.464 1.671 1.709 -0.4026 -0.8716 0.8359 +40222TIP3 H130729 9.416 1.669 1.627 2.0795 1.6885 -0.8498 +40222TIP3 H230730 9.554 1.649 1.685 1.0014 2.6267 2.2522 +40223TIP3 OH230731 1.044 0.677 20.538 -0.2948 -0.1685 0.1095 +40223TIP3 H130732 1.137 0.702 20.534 -0.2604 -0.3771 -0.6668 +40223TIP3 H230733 1.035 0.611 20.470 -1.3902 1.1113 -1.0480 +40224TIP3 OH230734 7.524 5.279 22.375 1.0168 0.2150 0.4560 +40224TIP3 H130735 7.541 5.324 22.292 -0.7668 1.1537 0.5622 +40224TIP3 H230736 7.592 5.212 22.380 0.1258 -1.0952 -2.6816 +40225TIP3 OH230737 0.721 10.929 21.120 0.2180 -0.3805 0.4792 +40225TIP3 H130738 0.702 10.912 21.212 -0.3334 -0.3397 0.3765 +40225TIP3 H230739 0.636 10.942 21.079 0.5241 0.8926 0.2028 +40226TIP3 OH230740 0.963 8.325 19.799 0.3838 -0.0608 -0.3884 +40226TIP3 H130741 0.877 8.353 19.830 0.3257 0.1547 -0.7393 +40226TIP3 H230742 0.979 8.242 19.844 -0.9197 -1.1753 -1.8591 +40227TIP3 OH230743 10.383 10.419 0.161 -0.3150 0.7557 0.2946 +40227TIP3 H130744 10.292 10.416 0.133 -0.0799 -0.0201 -0.4371 +40227TIP3 H230745 10.423 10.485 0.104 0.0967 -0.6131 -1.0668 +40228TIP3 OH230746 8.347 0.210 20.078 0.4373 -0.5144 0.4252 +40228TIP3 H130747 8.318 0.300 20.096 -0.6598 -1.0485 1.4657 +40228TIP3 H230748 8.432 0.203 20.121 0.9794 0.3066 -0.4800 +40229TIP3 OH230749 2.442 7.778 1.547 -0.1062 -0.0824 -0.2714 +40229TIP3 H130750 2.370 7.824 1.591 -0.0218 2.3143 -2.3719 +40229TIP3 H230751 2.516 7.787 1.607 -0.7364 0.3752 0.4563 +40230TIP3 OH230752 4.543 2.779 0.476 -0.1109 0.4437 0.0117 +40230TIP3 H130753 4.629 2.756 0.511 -0.2311 0.8580 0.6058 +40230TIP3 H230754 4.483 2.717 0.517 0.0125 -0.4486 -1.1195 +40231TIP3 OH230755 9.932 6.764 20.742 0.4059 0.4257 -0.3131 +40231TIP3 H130756 9.843 6.741 20.715 1.2864 -1.9070 -1.5278 +40231TIP3 H230757 9.946 6.715 20.823 0.3996 1.2626 0.2021 +40232TIP3 OH230758 3.357 8.528 22.231 -0.0893 0.1184 -0.0595 +40232TIP3 H130759 3.366 8.611 22.279 -0.5779 -0.6129 1.3513 +40232TIP3 H230760 3.269 8.533 22.193 -0.3425 0.0150 0.5010 +40233TIP3 OH230761 11.060 11.340 1.866 1.1133 -0.0491 -0.0832 +40233TIP3 H130762 11.065 11.435 1.872 -3.4085 0.3511 1.8404 +40233TIP3 H230763 11.109 11.308 1.942 -0.7379 1.1386 1.7263 +40234TIP3 OH230764 7.268 8.135 20.809 0.5209 -0.2973 -0.0096 +40234TIP3 H130765 7.217 8.073 20.861 0.2134 1.6912 2.2563 +40234TIP3 H230766 7.359 8.107 20.823 0.5952 1.0610 3.0795 +40235TIP3 OH230767 6.574 11.025 22.033 -0.2861 0.0360 -0.2514 +40235TIP3 H130768 6.493 11.007 22.081 -0.6089 0.0626 -0.7790 +40235TIP3 H230769 6.546 11.080 21.960 0.3490 0.8128 0.0839 +40236TIP3 OH230770 11.352 3.607 20.017 -0.6230 0.4278 -0.3722 +40236TIP3 H130771 11.380 3.667 19.948 1.8005 -0.7314 -0.4977 +40236TIP3 H230772 11.385 3.522 19.989 -0.8249 -0.3285 1.5349 +40237TIP3 OH230773 4.996 7.589 20.947 -0.0778 -0.2061 0.2507 +40237TIP3 H130774 4.945 7.642 21.008 -1.6121 -2.0101 0.6082 +40237TIP3 H230775 4.946 7.509 20.936 1.1296 -0.7675 -1.8844 +40238TIP3 OH230776 0.876 4.983 18.703 0.2174 -0.3810 0.5626 +40238TIP3 H130777 0.873 4.904 18.650 0.1507 0.9131 -1.5025 +40238TIP3 H230778 0.969 4.999 18.718 0.3271 0.0229 -0.4672 +40239TIP3 OH230779 1.580 3.386 0.421 0.1116 0.0189 0.1116 +40239TIP3 H130780 1.588 3.308 0.367 -0.7811 -0.1239 0.1669 +40239TIP3 H230781 1.660 3.435 0.405 0.9259 -1.1572 0.4891 +40240TIP3 OH230782 7.667 0.287 1.047 -0.2621 0.1181 -1.2557 +40240TIP3 H130783 7.714 0.331 0.977 -1.4078 0.8129 -1.6227 +40240TIP3 H230784 7.586 0.337 1.056 -0.3130 -0.2064 0.2967 +40241TIP3 OH230785 4.436 9.023 0.687 0.8129 1.0411 -0.5526 +40241TIP3 H130786 4.451 9.097 0.627 -0.9696 1.8810 -0.0043 +40241TIP3 H230787 4.344 9.000 0.674 0.8884 0.0513 0.5709 +40242TIP3 OH230788 3.622 7.678 21.008 -0.6271 -0.3037 0.3539 +40242TIP3 H130789 3.649 7.686 20.917 -0.6311 -2.7711 0.0612 +40242TIP3 H230790 3.692 7.628 21.049 -0.9284 0.2279 1.5740 +40243TIP3 OH230791 3.809 4.345 2.018 0.1616 -0.1289 0.4938 +40243TIP3 H130792 3.873 4.313 2.081 -1.1181 1.7008 2.8692 +40243TIP3 H230793 3.770 4.422 2.059 -3.2025 -0.8222 -1.0211 +40244TIP3 OH230794 1.924 8.739 18.670 -0.7054 0.0582 -0.6475 +40244TIP3 H130795 1.993 8.784 18.719 -1.4319 1.2114 -0.6429 +40244TIP3 H230796 1.970 8.678 18.614 0.1626 -1.4084 1.5287 +40245TIP3 OH230797 1.435 6.274 1.084 0.0874 -0.4471 -0.1353 +40245TIP3 H130798 1.370 6.204 1.074 -0.6896 0.4247 -1.3835 +40245TIP3 H230799 1.513 6.240 1.042 0.0132 -0.9340 0.1070 +40246TIP3 OH230800 0.056 2.736 20.164 -0.1117 0.6086 -0.0187 +40246TIP3 H130801 0.126 2.798 20.187 -0.1082 -0.0347 1.7913 +40246TIP3 H230802 0.089 2.692 20.085 2.1641 -0.5846 1.4765 +40247TIP3 OH230803 2.027 10.065 19.161 0.2178 -0.8075 0.1456 +40247TIP3 H130804 2.024 10.128 19.088 -0.2900 -0.8116 0.1582 +40247TIP3 H230805 2.040 9.980 19.119 0.2025 -0.7769 0.0790 +40248TIP3 OH230806 1.387 5.965 21.044 -0.1872 0.0606 0.6792 +40248TIP3 H130807 1.354 5.879 21.069 1.8071 -0.4074 1.9421 +40248TIP3 H230808 1.313 6.024 21.056 -1.7236 -1.4973 -0.6311 +40249TIP3 OH230809 5.309 5.310 21.610 0.4000 -0.0290 -0.0518 +40249TIP3 H130810 5.303 5.379 21.676 0.6304 -0.7836 0.7739 +40249TIP3 H230811 5.390 5.330 21.562 0.4168 0.3210 0.1198 +40250TIP3 OH230812 2.764 6.723 2.063 0.2393 -0.2196 -0.0978 +40250TIP3 H130813 2.746 6.731 1.970 0.0841 1.4034 0.0431 +40250TIP3 H230814 2.789 6.631 2.075 -0.7298 -0.7053 -1.5496 +40251TIP3 OH230815 11.349 6.101 2.358 -0.1110 -0.5380 -0.4797 +40251TIP3 H130816 11.426 6.049 2.383 0.4598 0.9427 1.0730 +40251TIP3 H230817 11.330 6.074 2.268 1.6215 -1.6480 -0.5677 +40252TIP3 OH230818 5.801 1.083 20.459 0.2111 -0.1891 0.5147 +40252TIP3 H130819 5.879 1.093 20.405 0.8903 -0.9027 1.3284 +40252TIP3 H230820 5.730 1.073 20.396 0.9676 -0.8716 -0.2611 +40253TIP3 OH230821 2.729 10.565 19.939 0.0465 0.0852 0.0978 +40253TIP3 H130822 2.696 10.582 19.851 0.6230 2.4689 0.2571 +40253TIP3 H230823 2.824 10.566 19.930 0.1111 0.2873 0.7298 +40254TIP3 OH230824 3.584 5.513 22.446 -0.0733 -0.9992 -0.3724 +40254TIP3 H130825 3.535 5.583 22.489 -0.3393 -1.2292 -0.2988 +40254TIP3 H230826 3.628 5.556 22.372 0.6675 -0.5346 0.3309 +40255TIP3 OH230827 1.663 0.196 20.243 -0.1153 -0.2897 -0.5581 +40255TIP3 H130828 1.636 0.181 20.153 -0.3210 0.0518 -0.5507 +40255TIP3 H230829 1.744 0.247 20.236 0.2363 -0.8345 -0.5637 +40256TIP3 OH230830 9.896 1.856 21.690 0.0429 0.4200 0.3953 +40256TIP3 H130831 9.908 1.930 21.749 -0.4754 0.5254 0.3705 +40256TIP3 H230832 9.984 1.820 21.680 0.0142 -0.1629 1.9624 +40257TIP3 OH230833 1.368 9.271 18.846 -0.2769 -0.3123 -0.2578 +40257TIP3 H130834 1.459 9.254 18.822 0.3004 0.9192 0.9098 +40257TIP3 H230835 1.329 9.185 18.854 2.0613 -1.2638 3.8092 +40258TIP3 OH230836 6.545 6.196 22.331 0.6109 0.2079 0.3066 +40258TIP3 H130837 6.496 6.237 22.260 1.2939 2.8186 1.2439 +40258TIP3 H230838 6.589 6.121 22.289 -1.7346 -0.4550 -1.1829 +40259TIP3 OH230839 3.034 0.103 0.760 -0.8892 -0.5070 0.0681 +40259TIP3 H130840 3.021 0.171 0.827 2.0602 -0.7207 1.0263 +40259TIP3 H230841 3.065 0.151 0.683 -0.3313 -0.5767 0.2379 +40260TIP3 OH230842 9.638 2.406 2.838 -0.3669 -0.1776 0.3021 +40260TIP3 H130843 9.620 2.347 2.912 0.3060 0.4899 1.0205 +40260TIP3 H230844 9.590 2.368 2.764 -0.3700 -1.3236 0.8813 +40261TIP3 OH230845 10.931 1.458 1.923 -0.0685 0.3065 -0.6001 +40261TIP3 H130846 10.886 1.532 1.882 0.7937 2.1359 1.5222 +40261TIP3 H230847 11.023 1.469 1.899 -0.0492 -0.6233 -0.9917 +40262TIP3 OH230848 4.651 8.882 3.360 0.7203 -0.2526 -0.4221 +40262TIP3 H130849 4.694 8.880 3.275 2.6744 0.6225 0.4565 +40262TIP3 H230850 4.703 8.945 3.411 -0.5576 -0.5332 1.3236 +40263TIP3 OH230851 0.799 7.245 1.554 0.0001 -0.3319 -0.5666 +40263TIP3 H130852 0.721 7.282 1.511 0.6446 2.9984 0.8209 +40263TIP3 H230853 0.824 7.311 1.618 1.9754 -2.8790 1.4804 +40264TIP3 OH230854 10.417 1.500 19.846 -0.1876 0.0781 0.3142 +40264TIP3 H130855 10.339 1.556 19.842 0.1216 0.4902 -0.0811 +40264TIP3 H230856 10.474 1.542 19.910 1.7210 2.4742 -2.6162 +40265TIP3 OH230857 11.535 7.427 18.968 -0.5396 -0.0261 0.0998 +40265TIP3 H130858 11.523 7.490 19.039 1.5693 -0.4408 0.8974 +40265TIP3 H230859 11.448 7.387 18.957 -1.0052 0.2549 2.2526 +40266TIP3 OH230860 8.933 0.171 18.613 -0.0377 -0.2968 0.4478 +40266TIP3 H130861 8.945 0.135 18.525 -2.1025 -0.0935 0.0430 +40266TIP3 H230862 8.908 0.262 18.599 0.2185 -0.0860 1.2888 +40267TIP3 OH230863 8.375 6.391 19.276 0.6107 0.0952 -0.2222 +40267TIP3 H130864 8.319 6.468 19.279 -1.6047 -1.3350 -1.8649 +40267TIP3 H230865 8.464 6.425 19.262 -0.1824 2.3348 -0.1013 +40268TIP3 OH230866 3.693 2.039 18.623 0.0116 0.0593 0.3918 +40268TIP3 H130867 3.662 2.012 18.709 -0.3583 -0.8666 -0.0249 +40268TIP3 H230868 3.636 1.995 18.561 2.8502 -2.7700 -0.4619 +40269TIP3 OH230869 1.993 10.067 2.478 -0.1189 -0.3438 -0.8881 +40269TIP3 H130870 1.915 10.014 2.491 -0.9668 0.7953 -1.1365 +40269TIP3 H230871 1.961 10.157 2.477 1.5284 0.4082 1.9340 +40270TIP3 OH230872 10.891 0.358 1.493 0.8256 0.5431 0.1043 +40270TIP3 H130873 10.856 0.277 1.531 1.3230 -0.1266 -0.8298 +40270TIP3 H230874 10.840 0.427 1.535 1.6060 -0.1174 2.2609 +40271TIP3 OH230875 10.469 8.883 20.639 0.1289 0.0548 0.1951 +40271TIP3 H130876 10.539 8.944 20.663 0.5847 -0.1869 -0.4902 +40271TIP3 H230877 10.442 8.910 20.551 -0.2978 -0.1700 0.2524 +40272TIP3 OH230878 1.422 1.018 1.905 -0.0530 0.0225 0.0599 +40272TIP3 H130879 1.457 1.022 1.994 -1.6145 -0.2698 0.7202 +40272TIP3 H230880 1.357 0.948 1.908 -1.8476 1.5672 -0.6630 +40273TIP3 OH230881 10.452 2.923 21.049 0.9674 -0.1880 0.4261 +40273TIP3 H130882 10.479 2.844 21.002 -0.4096 -0.1652 -0.4540 +40273TIP3 H230883 10.357 2.927 21.036 0.5107 -0.1861 3.2724 +40274TIP3 OH230884 9.802 4.897 1.846 0.1597 0.3389 -0.3459 +40274TIP3 H130885 9.770 4.983 1.874 0.3414 0.5469 -0.7676 +40274TIP3 H230886 9.723 4.849 1.822 -0.0217 0.0588 0.7861 +40275TIP3 OH230887 5.216 1.296 22.082 -0.5746 0.1600 -0.0546 +40275TIP3 H130888 5.147 1.361 22.092 -1.5789 -0.6313 -1.5365 +40275TIP3 H230889 5.247 1.307 21.993 1.2902 0.5331 0.6042 +40276TIP3 OH230890 4.265 9.570 20.215 -0.1723 0.0356 -0.0747 +40276TIP3 H130891 4.212 9.492 20.231 0.3908 -1.1522 -3.2501 +40276TIP3 H230892 4.227 9.637 20.272 -1.0776 -2.3264 2.3111 +40277TIP3 OH230893 7.845 6.079 2.781 0.2531 0.4335 0.3140 +40277TIP3 H130894 7.897 6.154 2.753 2.5471 -1.1705 -0.0663 +40277TIP3 H230895 7.755 6.102 2.759 1.0332 2.5425 -0.9303 +40278TIP3 OH230896 10.239 6.943 19.193 -0.0183 0.1256 0.1044 +40278TIP3 H130897 10.198 7.013 19.245 1.3559 0.6350 0.5465 +40278TIP3 H230898 10.247 6.869 19.253 0.8260 0.4452 0.4048 +40279TIP3 OH230899 1.917 4.153 2.371 -0.1276 1.0604 -0.5286 +40279TIP3 H130900 1.838 4.140 2.319 1.6396 1.0733 -3.4722 +40279TIP3 H230901 1.968 4.217 2.322 2.0775 0.4249 0.7796 +40280TIP3 OH230902 1.776 7.319 22.005 0.6544 -0.1937 0.2164 +40280TIP3 H130903 1.827 7.328 21.925 1.6091 0.6208 0.8973 +40280TIP3 H230904 1.732 7.235 21.996 1.2221 -0.3875 -0.8906 +40281TIP3 OH230905 2.612 11.300 0.502 0.2466 -0.2163 0.5109 +40281TIP3 H130906 2.699 11.340 0.511 -0.3178 0.8546 1.3524 +40281TIP3 H230907 2.616 11.222 0.557 0.6644 -0.1630 0.5657 +40282TIP3 OH230908 3.942 0.312 20.377 -0.2355 -0.0702 0.2486 +40282TIP3 H130909 3.857 0.309 20.421 -0.7147 0.8577 -0.5906 +40282TIP3 H230910 3.963 0.405 20.371 -0.0885 -0.1770 -1.2809 +40283TIP3 OH230911 2.831 11.074 21.724 -0.2607 -0.1426 -0.0361 +40283TIP3 H130912 2.820 11.138 21.795 0.5125 -0.6183 0.5354 +40283TIP3 H230913 2.902 11.017 21.755 1.2756 0.6374 -1.9138 +40284TIP3 OH230914 10.750 10.636 20.798 0.3604 -0.1587 0.1865 +40284TIP3 H130915 10.794 10.553 20.781 -1.8346 -1.0616 -1.5747 +40284TIP3 H230916 10.717 10.628 20.887 0.7669 -0.8934 0.2751 +40285TIP3 OH230917 2.952 9.939 18.447 -0.1840 0.5495 0.2944 +40285TIP3 H130918 2.997 9.854 18.438 -0.2463 0.5787 -0.2942 +40285TIP3 H230919 2.862 9.916 18.471 -0.1716 0.4543 0.2513 +40286TIP3 OH230920 11.445 7.288 20.671 -0.5013 -0.1820 -0.6426 +40286TIP3 H130921 11.438 7.383 20.677 1.5015 0.0855 -1.6790 +40286TIP3 H230922 11.411 7.256 20.755 -3.4478 1.2361 -1.1514 +40287TIP3 OH230923 6.134 7.762 18.800 -0.0268 -0.7198 -0.5743 +40287TIP3 H130924 6.108 7.844 18.758 -1.0992 -1.3745 -1.2253 +40287TIP3 H230925 6.207 7.786 18.857 -0.4148 0.7064 -0.6579 +40288TIP3 OH230926 5.954 0.376 1.297 0.0097 -0.0677 -0.0477 +40288TIP3 H130927 5.989 0.449 1.246 0.1532 0.0692 0.2468 +40288TIP3 H230928 5.894 0.416 1.359 0.6401 -0.1187 0.6018 +40289TIP3 OH230929 8.985 1.602 18.466 -0.7532 0.3076 -0.1820 +40289TIP3 H130930 9.052 1.660 18.503 -0.3965 0.2367 -0.6953 +40289TIP3 H230931 9.035 1.539 18.414 -1.1232 -0.6409 0.5993 +40290TIP3 OH230932 6.978 9.304 21.437 0.5634 0.6320 -0.3159 +40290TIP3 H130933 7.000 9.211 21.448 0.8408 0.5977 -1.0648 +40290TIP3 H230934 6.899 9.303 21.382 1.2842 0.8472 -1.4048 +40291TIP3 OH230935 8.359 0.308 2.696 0.5401 -0.5159 0.1964 +40291TIP3 H130936 8.321 0.393 2.671 -1.1263 -1.1714 0.3436 +40291TIP3 H230937 8.346 0.302 2.790 0.7130 -0.9088 0.1976 +40292TIP3 OH230938 8.598 10.722 20.042 -0.6364 -0.3821 0.7711 +40292TIP3 H130939 8.544 10.650 20.009 1.2417 -0.9763 -1.3090 +40292TIP3 H230940 8.615 10.776 19.965 3.1352 -1.2486 0.7707 +40293TIP3 OH230941 0.126 6.374 22.488 -0.3950 0.1088 -0.0869 +40293TIP3 H130942 0.066 6.447 22.503 0.4512 0.6167 0.9515 +40293TIP3 H230943 0.140 6.337 22.575 -0.2192 -0.8231 -0.5027 +40294TIP3 OH230944 1.298 5.881 20.236 -0.6065 -0.0254 -0.0525 +40294TIP3 H130945 1.372 5.927 20.199 0.9602 -0.9835 1.6915 +40294TIP3 H230946 1.282 5.924 20.320 -0.0850 -1.5953 0.9163 +40295TIP3 OH230947 5.907 1.107 21.131 0.5643 -0.2626 0.1919 +40295TIP3 H130948 5.962 1.080 21.205 -0.5662 -0.2812 1.0579 +40295TIP3 H230949 5.862 1.186 21.163 -1.0699 -1.1170 0.0953 +40296TIP3 OH230950 3.210 7.079 4.305 0.2474 0.2674 -0.3812 +40296TIP3 H130951 3.261 6.998 4.302 -1.9502 -1.3400 1.9215 +40296TIP3 H230952 3.158 7.078 4.224 -1.3901 -1.8956 0.5952 +40297TIP3 OH230953 5.960 5.285 3.396 0.0382 -0.0665 -0.1645 +40297TIP3 H130954 5.920 5.240 3.322 -1.5249 0.5485 0.2703 +40297TIP3 H230955 5.982 5.372 3.362 -2.0455 0.7539 0.4140 +40298TIP3 OH230956 4.143 10.126 18.259 -0.3073 0.0494 -0.2089 +40298TIP3 H130957 4.212 10.067 18.228 0.4954 1.0530 -0.3994 +40298TIP3 H230958 4.110 10.084 18.338 2.4055 0.8091 1.4816 +40299TIP3 OH230959 2.050 10.754 19.412 1.1432 -0.2114 0.2961 +40299TIP3 H130960 2.120 10.734 19.350 0.0353 0.1135 -1.0920 +40299TIP3 H230961 2.094 10.800 19.484 2.4447 -0.6025 -0.2271 +40300TIP3 OH230962 9.717 5.577 3.448 -0.0837 0.4963 0.2545 +40300TIP3 H130963 9.808 5.577 3.421 -0.1340 -0.1450 0.0547 +40300TIP3 H230964 9.700 5.666 3.478 -0.5361 1.8428 -3.5133 +40301TIP3 OH230965 0.593 5.091 2.814 -0.4960 -0.3620 -0.0751 +40301TIP3 H130966 0.619 5.097 2.905 0.0439 -0.9059 -0.1894 +40301TIP3 H230967 0.499 5.072 2.817 -0.1533 -2.0942 0.4038 +40302TIP3 OH230968 5.664 10.978 21.681 0.0481 -0.0018 0.2336 +40302TIP3 H130969 5.684 10.891 21.714 0.3999 0.6080 1.6859 +40302TIP3 H230970 5.568 10.983 21.681 0.0215 -0.4566 -0.0784 +40303TIP3 OH230971 5.014 11.227 18.732 0.2541 -0.4553 -0.2998 +40303TIP3 H130972 5.091 11.207 18.679 0.6639 -0.5829 0.3209 +40303TIP3 H230973 4.979 11.141 18.756 -1.2318 -0.4218 -2.1631 +40304TIP3 OH230974 3.767 9.420 1.856 -0.0261 -0.0216 -0.1379 +40304TIP3 H130975 3.751 9.363 1.780 1.5950 -2.0428 0.9331 +40304TIP3 H230976 3.853 9.458 1.839 -0.2058 0.5116 0.1233 +40305TIP3 OH230977 0.826 8.878 20.027 0.1790 -0.0030 0.2296 +40305TIP3 H130978 0.779 8.954 19.995 -0.0698 0.5639 1.8429 +40305TIP3 H230979 0.759 8.822 20.066 0.5616 -0.2146 0.6012 +40306TIP3 OH230980 5.247 2.808 1.432 -0.5136 0.2063 -0.1593 +40306TIP3 H130981 5.267 2.764 1.349 0.2512 2.0173 -0.9877 +40306TIP3 H230982 5.292 2.754 1.498 0.6948 -0.0873 -1.1658 +40307TIP3 OH230983 3.972 6.271 20.051 0.2485 0.2209 0.3063 +40307TIP3 H130984 3.909 6.321 20.103 1.1483 2.2651 -0.4611 +40307TIP3 H230985 4.053 6.274 20.101 0.4618 0.0527 -0.0238 +40308TIP3 OH230986 1.002 11.097 21.497 0.3293 0.3992 0.3946 +40308TIP3 H130987 0.979 11.019 21.548 1.6214 -0.1556 0.1802 +40308TIP3 H230988 0.938 11.163 21.524 -1.8613 -1.1747 -0.6459 +40309TIP3 OH230989 4.373 1.782 19.454 0.3096 0.2123 -0.1415 +40309TIP3 H130990 4.311 1.804 19.384 -0.5231 -1.1870 0.1352 +40309TIP3 H230991 4.331 1.815 19.534 1.9163 3.1492 -0.3614 +40310TIP3 OH230992 9.668 8.591 21.411 0.1252 0.3299 0.1116 +40310TIP3 H130993 9.612 8.598 21.488 -0.7487 -0.4032 -0.4377 +40310TIP3 H230994 9.699 8.501 21.412 0.5883 0.4850 -0.0699 +40311TIP3 OH230995 4.322 2.096 19.269 0.4970 -0.2221 -0.3235 +40311TIP3 H130996 4.405 2.086 19.316 -0.3373 -1.2368 1.0150 +40311TIP3 H230997 4.330 2.038 19.193 0.8317 -0.7378 0.0928 +40312TIP3 OH230998 5.771 4.091 21.868 0.1829 -0.1980 0.5318 +40312TIP3 H130999 5.834 4.033 21.825 -0.4993 -0.7709 0.2901 +40312TIP3 H231000 5.690 4.041 21.870 -0.0230 0.1522 1.7275 +40313TIP3 OH231001 11.356 2.802 21.190 -0.0412 -0.1767 -0.7885 +40313TIP3 H131002 11.384 2.826 21.101 -0.6785 1.6801 -0.5437 +40313TIP3 H231003 11.267 2.769 21.178 -0.4935 0.9707 -0.7828 +40314TIP3 OH231004 7.394 11.184 20.637 0.0394 -0.0566 -0.1262 +40314TIP3 H131005 7.355 11.157 20.553 -0.4602 -2.6007 0.8306 +40314TIP3 H231006 7.488 11.172 20.624 -0.1235 -1.8259 0.0517 +40315TIP3 OH231007 4.610 0.768 0.826 -0.1957 0.2538 0.4557 +40315TIP3 H131008 4.532 0.823 0.826 -0.0565 0.5795 -1.9085 +40315TIP3 H231009 4.589 0.698 0.764 -0.4801 -2.6649 3.5597 +40316TIP3 OH231010 0.712 11.295 1.558 0.5568 0.1696 -0.7695 +40316TIP3 H131011 0.628 11.250 1.551 0.8981 -0.3035 -2.1464 +40316TIP3 H231012 0.777 11.226 1.545 1.3080 0.0601 2.6368 +40317TIP3 OH231013 2.894 10.381 0.525 0.4520 -0.3716 0.6752 +40317TIP3 H131014 2.922 10.421 0.443 -1.7763 1.1238 0.5515 +40317TIP3 H231015 2.906 10.450 0.590 1.9918 -1.4740 1.6327 +40318TIP3 OH231016 10.312 1.355 2.539 0.2258 0.4587 0.1826 +40318TIP3 H131017 10.288 1.263 2.551 -0.6966 0.7688 0.8836 +40318TIP3 H231018 10.406 1.358 2.554 0.8466 -0.8417 -2.8249 +40319TIP3 OH231019 7.420 4.566 0.693 -0.7520 0.3005 -0.1038 +40319TIP3 H131020 7.403 4.612 0.775 -0.6687 -1.0775 0.7307 +40319TIP3 H231021 7.335 4.564 0.649 -0.7753 1.1445 -0.1130 +40320TIP3 OH231022 3.856 10.500 21.664 -0.3983 -0.3434 0.0321 +40320TIP3 H131023 3.947 10.527 21.655 -0.1622 -0.9330 0.5600 +40320TIP3 H231024 3.806 10.582 21.662 0.2294 0.0643 0.7935 +40321TIP3 OH231025 0.658 9.735 1.018 0.8725 -0.4766 -0.2729 +40321TIP3 H131026 0.618 9.677 0.953 -0.4086 0.9192 -0.7680 +40321TIP3 H231027 0.616 9.711 1.101 -1.7425 1.5020 -0.9013 +40322TIP3 OH231028 5.309 7.464 1.816 -0.1073 -0.4730 -0.2433 +40322TIP3 H131029 5.401 7.481 1.793 -0.4697 1.6749 -0.3140 +40322TIP3 H231030 5.260 7.535 1.774 -1.8964 -1.9299 -0.7259 +40323TIP3 OH231031 5.020 11.339 22.251 0.2305 -0.4142 -0.3636 +40323TIP3 H131032 4.988 11.429 22.244 -0.0036 -0.3338 1.3091 +40323TIP3 H231033 5.108 11.342 22.214 -0.5928 -0.0278 -2.4535 +40324TIP3 OH231034 4.504 5.922 1.937 0.4171 0.2835 0.1111 +40324TIP3 H131035 4.591 5.942 1.971 0.3174 -0.9731 1.1804 +40324TIP3 H231036 4.515 5.924 1.841 1.5162 0.5336 0.2247 +40325TIP3 OH231037 1.882 7.256 18.698 0.2685 -0.0953 0.8133 +40325TIP3 H131038 1.886 7.342 18.740 -2.0461 -0.8431 2.7943 +40325TIP3 H231039 1.960 7.210 18.729 -0.4173 0.0379 2.9139 +40326TIP3 OH231040 4.288 10.888 22.525 -0.2441 -0.0333 0.4599 +40326TIP3 H131041 4.263 10.910 22.435 -0.5270 -0.4023 0.4477 +40326TIP3 H231042 4.377 10.853 22.517 0.2103 1.0855 0.4781 +40327TIP3 OH231043 0.579 5.148 2.086 0.2127 0.0327 -0.1368 +40327TIP3 H131044 0.658 5.103 2.118 0.9176 1.0858 -0.3401 +40327TIP3 H231045 0.549 5.093 2.013 -0.0021 -1.0753 0.7662 +40328TIP3 OH231046 9.371 9.607 2.644 0.3903 0.2711 -0.3419 +40328TIP3 H131047 9.285 9.639 2.671 0.1821 0.9277 -1.6755 +40328TIP3 H231048 9.392 9.659 2.566 1.7160 -0.3206 -0.4058 +40329TIP3 OH231049 10.461 4.081 21.869 0.5317 -0.1234 0.2740 +40329TIP3 H131050 10.453 4.114 21.779 -0.0611 0.8720 0.6720 +40329TIP3 H231051 10.404 4.004 21.872 -2.1407 1.7504 0.6575 +40330TIP3 OH231052 1.737 3.336 3.146 -0.1683 -0.4321 -0.1844 +40330TIP3 H131053 1.737 3.365 3.237 -0.6446 -1.1397 0.0566 +40330TIP3 H231054 1.829 3.342 3.118 -0.1256 0.4437 0.1152 +40331TIP3 OH231055 3.622 2.131 20.660 -0.2973 -0.5155 0.1575 +40331TIP3 H131056 3.563 2.207 20.664 -1.0112 -0.8993 -1.7516 +40331TIP3 H231057 3.665 2.140 20.575 4.1910 0.9461 2.3002 +40332TIP3 OH231058 5.148 11.296 20.922 -0.4324 -0.0977 -0.4501 +40332TIP3 H131059 5.117 11.319 21.009 -0.6670 -2.6077 0.2063 +40332TIP3 H231060 5.069 11.298 20.867 -0.0009 3.4906 -1.2200 +40333TIP3 OH231061 3.123 8.577 0.496 -0.3014 -0.0332 -0.1442 +40333TIP3 H131062 3.095 8.486 0.502 -0.3487 0.0611 1.5383 +40333TIP3 H231063 3.207 8.573 0.450 0.6731 -1.1578 1.6386 +40334TIP3 OH231064 4.182 7.596 21.845 -0.2339 -0.5055 0.2820 +40334TIP3 H131065 4.190 7.682 21.804 0.9434 -0.2763 0.9336 +40334TIP3 H231066 4.120 7.549 21.790 0.8959 -0.0416 -1.4632 +40335TIP3 OH231067 9.123 0.025 1.299 -0.1459 0.1994 -0.9153 +40335TIP3 H131068 9.108 -0.069 1.309 -0.1618 0.3543 0.8317 +40335TIP3 H231069 9.036 0.064 1.298 -0.1111 0.2845 -0.6312 +40336TIP3 OH231070 3.671 7.930 18.791 0.0782 -0.0939 -0.3041 +40336TIP3 H131071 3.597 7.871 18.804 1.1496 -1.7434 -1.2545 +40336TIP3 H231072 3.660 7.963 18.702 -0.6053 1.3262 0.2801 +40337TIP3 OH231073 4.869 11.366 0.344 -0.6787 -0.5003 -0.4114 +40337TIP3 H131074 4.875 11.349 0.438 -0.6546 -2.9677 -0.7760 +40337TIP3 H231075 4.950 11.329 0.308 -2.0095 -2.3934 -1.6671 +40338TIP3 OH231076 8.024 5.206 20.609 -0.7202 0.4714 0.2357 +40338TIP3 H131077 7.989 5.208 20.520 -0.5961 -1.2723 0.1111 +40338TIP3 H231078 8.101 5.262 20.606 -0.6777 0.3793 -0.7706 +40339TIP3 OH231079 2.533 8.796 0.313 -0.3956 0.3513 0.0214 +40339TIP3 H131080 2.472 8.847 0.367 0.5058 0.1096 1.3096 +40339TIP3 H231081 2.485 8.782 0.231 -1.6100 1.1675 0.5448 +40340TIP3 OH231082 7.324 5.468 0.759 0.1672 0.3963 -0.7840 +40340TIP3 H131083 7.330 5.554 0.719 0.6720 -0.0348 -1.6514 +40340TIP3 H231084 7.242 5.432 0.725 -0.4376 0.8179 0.1781 +40341TIP3 OH231085 1.108 1.938 22.129 -0.3396 0.0833 0.4244 +40341TIP3 H131086 1.021 1.948 22.090 -0.8070 -0.9372 1.1519 +40341TIP3 H231087 1.098 1.867 22.193 0.9488 0.1760 0.7681 +40342TIP3 OH231088 7.842 10.488 0.297 0.2103 0.3529 -0.3724 +40342TIP3 H131089 7.848 10.533 0.212 0.4279 1.6653 0.3213 +40342TIP3 H231090 7.921 10.434 0.301 1.0078 1.4945 -0.3356 +40343TIP3 OH231091 3.953 3.130 19.474 0.2598 -0.3705 0.3477 +40343TIP3 H131092 3.933 3.163 19.386 1.7705 -0.5650 -0.1090 +40343TIP3 H231093 3.910 3.045 19.479 -1.0920 0.2902 0.3825 +40344TIP3 OH231094 3.420 2.292 21.711 0.3036 0.3039 -0.2995 +40344TIP3 H131095 3.365 2.363 21.679 0.9814 0.1769 -1.8473 +40344TIP3 H231096 3.360 2.235 21.760 -0.9002 0.2703 -1.7578 +40345TIP3 OH231097 10.088 5.989 19.404 -0.0715 0.5405 -0.4417 +40345TIP3 H131098 10.091 6.071 19.452 -1.6425 2.0066 -2.6598 +40345TIP3 H231099 10.016 5.940 19.445 -0.8790 1.4267 -0.7695 +40346TIP3 OH231100 2.702 3.897 0.437 -0.1651 -0.2793 -0.2946 +40346TIP3 H131101 2.708 3.826 0.501 1.5418 1.3440 1.4894 +40346TIP3 H231102 2.775 3.881 0.377 0.4750 0.1541 0.3515 +40347TIP3 OH231103 5.363 4.049 22.273 0.0792 0.2181 0.1994 +40347TIP3 H131104 5.369 4.144 22.268 -0.4832 0.2812 0.6686 +40347TIP3 H231105 5.420 4.026 22.347 -1.1272 0.3482 1.1915 +40348TIP3 OH231106 1.124 8.480 20.951 0.4756 0.0462 0.0153 +40348TIP3 H131107 1.033 8.496 20.976 0.3076 -0.6992 -0.0822 +40348TIP3 H231108 1.118 8.441 20.863 0.8057 -1.0839 0.4779 +40349TIP3 OH231109 0.480 3.347 20.851 -1.0206 -0.2538 0.3575 +40349TIP3 H131110 0.425 3.276 20.819 -1.7742 0.0602 0.9149 +40349TIP3 H231111 0.421 3.402 20.902 -0.6842 1.3500 -0.8992 +40350TIP3 OH231112 1.618 10.466 0.658 -0.5898 0.0510 -0.0904 +40350TIP3 H131113 1.669 10.547 0.654 -0.4828 0.0275 0.6686 +40350TIP3 H231114 1.554 10.481 0.728 0.2312 -0.9623 0.9140 +40351TIP3 OH231115 7.852 6.818 22.117 0.1695 0.1506 -0.1372 +40351TIP3 H131116 7.935 6.790 22.154 0.9687 3.3739 0.8702 +40351TIP3 H231117 7.816 6.740 22.076 2.5194 -1.9455 1.4989 +40352TIP3 OH231118 2.890 3.725 0.059 0.4855 0.2446 0.2603 +40352TIP3 H131119 2.918 3.771 0.138 -0.2850 0.5589 0.3502 +40352TIP3 H231120 2.952 3.754 -0.008 0.4842 0.8058 0.4985 +40353TIP3 OH231121 4.649 6.884 1.314 -0.5212 0.5826 -0.2258 +40353TIP3 H131122 4.645 6.921 1.226 0.3557 0.4888 -0.3217 +40353TIP3 H231123 4.698 6.950 1.365 -0.2988 0.2595 -0.0184 +40354TIP3 OH231124 10.152 9.378 20.322 -0.5300 -0.2645 -0.3850 +40354TIP3 H131125 10.099 9.303 20.294 0.3688 -1.0506 -0.0428 +40354TIP3 H231126 10.171 9.361 20.414 0.7459 -0.2677 -0.6389 +40355TIP3 OH231127 4.609 8.917 19.703 0.1171 -0.1777 -0.0602 +40355TIP3 H131128 4.642 8.912 19.613 2.6834 -2.9569 0.8439 +40355TIP3 H231129 4.668 8.978 19.747 2.3170 -2.7048 0.7928 +40356TIP3 OH231130 3.036 1.155 19.459 -0.3229 -0.3138 -0.9644 +40356TIP3 H131131 3.060 1.164 19.551 0.0823 -0.5493 -1.0459 +40356TIP3 H231132 2.986 1.073 19.455 -0.6577 -0.1164 -0.8950 +40357TIP3 OH231133 1.126 10.049 1.045 0.4954 0.0371 -0.4467 +40357TIP3 H131134 1.065 9.990 1.089 0.8126 1.4762 2.1262 +40357TIP3 H231135 1.212 10.010 1.059 0.6699 0.8916 0.9289 +40358TIP3 OH231136 11.605 0.694 2.847 -0.1461 0.6680 -0.4558 +40358TIP3 H131137 11.520 0.651 2.856 0.6209 -1.2405 -1.6804 +40358TIP3 H231138 11.596 0.776 2.895 -1.6638 -0.9018 2.1916 +40359TIP3 OH231139 0.673 3.800 20.630 0.1712 -0.0975 -0.2655 +40359TIP3 H131140 0.719 3.766 20.554 -0.1431 0.5907 -0.7703 +40359TIP3 H231141 0.664 3.894 20.613 0.1979 0.0837 0.6688 +40360TIP3 OH231142 2.461 6.230 2.091 -0.2281 0.2488 0.4581 +40360TIP3 H131143 2.423 6.279 2.018 -2.8928 0.0980 1.6069 +40360TIP3 H231144 2.481 6.144 2.055 1.8929 1.2486 -0.8999 +40361TIP3 OH231145 6.334 1.618 19.368 0.0249 -0.3591 0.0679 +40361TIP3 H131146 6.314 1.565 19.291 1.9939 0.4123 -1.0520 +40361TIP3 H231147 6.422 1.650 19.352 -0.1108 1.0974 1.9477 +40362TIP3 OH231148 10.040 6.384 1.519 0.1585 0.5003 0.3378 +40362TIP3 H131149 10.103 6.453 1.495 2.7760 -1.7208 0.3066 +40362TIP3 H231150 10.000 6.359 1.436 -0.0899 1.2732 0.2103 +40363TIP3 OH231151 8.158 10.395 1.930 0.6580 0.1990 -0.1332 +40363TIP3 H131152 8.144 10.309 1.889 -1.1235 -0.0165 0.8261 +40363TIP3 H231153 8.130 10.383 2.021 2.1668 1.3225 0.5191 +40364TIP3 OH231154 3.851 5.893 1.638 -0.9208 -0.0056 0.4676 +40364TIP3 H131155 3.805 5.811 1.657 -0.2314 -0.4203 0.3950 +40364TIP3 H231156 3.813 5.924 1.556 -0.7187 -0.6050 0.1430 +40365TIP3 OH231157 9.126 10.267 3.303 0.5984 -0.0470 -0.1566 +40365TIP3 H131158 9.070 10.290 3.229 -0.0583 0.6326 0.5403 +40365TIP3 H231159 9.094 10.320 3.375 -0.2659 -2.3118 1.2466 +40366TIP3 OH231160 2.859 1.493 21.990 -0.2236 -0.3889 0.4486 +40366TIP3 H131161 2.791 1.438 21.951 -1.0223 1.1013 -0.3322 +40366TIP3 H231162 2.920 1.511 21.919 0.4025 -0.7876 0.8706 +40367TIP3 OH231163 8.784 2.169 0.867 -0.0646 -0.4226 -0.1603 +40367TIP3 H131164 8.785 2.104 0.937 -2.1905 1.2618 1.5790 +40367TIP3 H231165 8.692 2.182 0.846 0.2402 2.0673 -0.3417 +40368TIP3 OH231166 2.857 8.152 2.333 0.0297 0.3016 -0.1876 +40368TIP3 H131167 2.812 8.211 2.392 -0.2400 -0.1569 0.0722 +40368TIP3 H231168 2.795 8.137 2.261 0.7975 1.7832 -1.2057 +40369TIP3 OH231169 3.686 3.131 22.104 -0.1822 0.1937 -0.4243 +40369TIP3 H131170 3.767 3.090 22.134 -0.4700 1.1969 1.9293 +40369TIP3 H231171 3.625 3.058 22.093 -0.1213 -0.2540 1.7785 +40370TIP3 OH231172 1.598 7.162 1.540 -0.2307 -0.2998 0.0490 +40370TIP3 H131173 1.595 7.094 1.474 0.4591 1.8463 -2.3631 +40370TIP3 H231174 1.686 7.199 1.533 0.3690 -0.8669 3.1985 +40371TIP3 OH231175 6.528 3.312 20.100 -0.5451 0.4446 0.5983 +40371TIP3 H131176 6.437 3.296 20.126 -0.5169 -1.7243 -0.4345 +40371TIP3 H231177 6.533 3.407 20.090 -2.9256 0.5763 -0.0981 +40372TIP3 OH231178 0.430 11.311 1.268 0.2649 -0.2610 0.4158 +40372TIP3 H131179 0.345 11.353 1.251 0.3929 -0.9204 -2.3359 +40372TIP3 H231180 0.490 11.384 1.283 -0.4723 0.2891 0.7473 +40373TIP3 OH231181 3.435 4.677 21.366 -0.5646 0.2356 0.7275 +40373TIP3 H131182 3.373 4.704 21.298 -1.0973 0.1016 1.1427 +40373TIP3 H231183 3.486 4.756 21.384 0.5619 -0.1094 -0.8240 +40374TIP3 OH231184 1.530 6.062 20.102 -0.3112 0.3445 0.0862 +40374TIP3 H131185 1.580 6.107 20.033 0.2974 0.2126 0.4296 +40374TIP3 H231186 1.571 5.976 20.108 0.0055 0.5516 0.9963 +40375TIP3 OH231187 3.398 9.472 18.776 0.4335 -0.2730 0.4049 +40375TIP3 H131188 3.306 9.492 18.796 0.5267 1.2719 -0.5152 +40375TIP3 H231189 3.394 9.410 18.703 0.1201 -0.6816 0.7671 +40376TIP3 OH231190 5.266 5.238 3.350 0.2860 -0.0402 -0.8948 +40376TIP3 H131191 5.316 5.318 3.363 -0.9341 0.7749 -1.0171 +40376TIP3 H231192 5.301 5.201 3.269 0.2821 0.8383 -1.3149 +40377TIP3 OH231193 4.996 9.331 20.422 -0.2405 -0.0516 -0.5568 +40377TIP3 H131194 4.930 9.390 20.386 0.2407 0.1715 -1.0979 +40377TIP3 H231195 4.977 9.246 20.382 -0.3665 -0.0505 -0.5009 +40378TIP3 OH231196 5.677 5.882 21.484 0.3810 -0.4963 -0.3842 +40378TIP3 H131197 5.687 5.969 21.525 1.1263 -0.7211 -0.0729 +40378TIP3 H231198 5.607 5.894 21.420 0.3682 0.3004 -0.2351 +40379TIP3 OH231199 2.885 7.049 3.204 -0.2028 -0.2225 -0.6158 +40379TIP3 H131200 2.897 6.966 3.156 -1.2024 -0.8164 0.1216 +40379TIP3 H231201 2.923 7.033 3.290 0.3502 0.3781 -0.7411 +40380TIP3 OH231202 2.002 0.724 21.295 0.2792 0.3893 0.2236 +40380TIP3 H131203 1.926 0.708 21.352 -2.3565 -0.8283 -3.2492 +40380TIP3 H231204 1.981 0.806 21.250 1.6110 0.6007 -0.0473 +40381TIP3 OH231205 1.277 11.140 18.979 0.2117 0.2603 -0.3623 +40381TIP3 H131206 1.248 11.136 18.888 0.2035 -0.7360 -0.3242 +40381TIP3 H231207 1.359 11.091 18.980 -0.2840 -0.5715 0.3497 +40382TIP3 OH231208 10.660 10.583 19.916 -0.3831 0.3775 0.5565 +40382TIP3 H131209 10.646 10.494 19.885 0.8700 -0.0215 1.0954 +40382TIP3 H231210 10.753 10.599 19.904 -0.4571 1.3579 1.1581 +40383TIP3 OH231211 4.479 11.259 1.008 0.1810 0.2900 0.0678 +40383TIP3 H131212 4.394 11.302 1.000 0.3899 1.3113 2.5986 +40383TIP3 H231213 4.527 11.287 0.929 -0.6940 2.4224 0.2329 +40384TIP3 OH231214 4.593 3.003 1.127 0.4015 0.1800 0.1324 +40384TIP3 H131215 4.539 3.012 1.048 -1.1529 1.5488 1.2939 +40384TIP3 H231216 4.608 2.909 1.135 -0.5509 -0.0941 -1.0359 +40385TIP3 OH231217 2.217 8.739 2.791 0.0557 0.1522 -0.0192 +40385TIP3 H131218 2.129 8.767 2.815 0.2229 1.8991 -1.2221 +40385TIP3 H231219 2.204 8.663 2.734 -0.7913 1.2771 -1.3806 +40386TIP3 OH231220 1.746 3.198 18.627 0.3537 -0.4297 -0.0241 +40386TIP3 H131221 1.839 3.173 18.623 0.2975 -0.5968 -0.2655 +40386TIP3 H231222 1.730 3.241 18.543 -0.2917 -2.1157 -0.7965 +40387TIP3 OH231223 9.300 3.089 0.258 0.2691 -0.2823 0.1687 +40387TIP3 H131224 9.355 3.135 0.194 0.6574 -2.0165 -0.8398 +40387TIP3 H231225 9.249 3.028 0.205 -2.5988 1.1739 1.0977 +40388TIP3 OH231226 0.608 3.129 19.166 -0.1989 0.2743 0.0870 +40388TIP3 H131227 0.530 3.083 19.196 1.5931 -2.2831 1.0880 +40388TIP3 H231228 0.576 3.217 19.144 -3.1327 -0.3206 1.4638 +40389TIP3 OH231229 4.287 11.045 19.308 -0.6842 -0.4540 0.2460 +40389TIP3 H131230 4.269 11.108 19.378 1.8008 -1.8010 2.2546 +40389TIP3 H231231 4.362 11.083 19.261 0.0751 -1.3262 0.7313 +40390TIP3 OH231232 6.566 9.886 2.426 0.1976 0.2017 -0.1021 +40390TIP3 H131233 6.509 9.879 2.502 1.3351 3.6775 1.2733 +40390TIP3 H231234 6.639 9.827 2.445 0.2774 0.7482 1.3496 +40391TIP3 OH231235 0.699 3.953 1.378 0.2627 -0.1476 -0.0666 +40391TIP3 H131236 0.696 4.045 1.354 -0.9378 -0.5932 -1.7675 +40391TIP3 H231237 0.688 3.953 1.474 1.4803 1.4957 0.1232 +40392TIP3 OH231238 5.008 9.432 1.469 0.6086 -0.2890 -0.0296 +40392TIP3 H131239 4.969 9.420 1.556 -1.0120 0.8103 -0.5731 +40392TIP3 H231240 4.934 9.451 1.412 1.6828 -0.7632 -1.6262 +40393TIP3 OH231241 2.791 9.898 19.849 -0.1817 0.0223 0.0454 +40393TIP3 H131242 2.756 9.821 19.895 -1.5567 0.0015 -0.9693 +40393TIP3 H231243 2.753 9.893 19.762 0.1186 1.5857 -0.2013 +40394TIP3 OH231244 9.791 0.883 0.105 -0.2267 0.0437 -0.1914 +40394TIP3 H131245 9.836 0.849 0.028 -1.5934 0.0977 -1.0548 +40394TIP3 H231246 9.854 0.941 0.147 0.5113 0.0769 -1.3233 +40395TIP3 OH231247 8.738 0.176 21.302 -0.2355 0.3020 0.2549 +40395TIP3 H131248 8.688 0.170 21.384 1.8831 2.0374 1.8203 +40395TIP3 H231249 8.790 0.095 21.300 0.9375 0.9807 1.5754 +40396TIP3 OH231250 4.697 3.136 0.010 0.8978 0.5447 -0.4585 +40396TIP3 H131251 4.608 3.140 0.046 0.8972 -0.1302 -0.3768 +40396TIP3 H231252 4.731 3.225 0.021 0.1317 0.8887 -0.7503 +40397TIP3 OH231253 5.649 1.277 2.309 -0.2372 -0.8844 0.0947 +40397TIP3 H131254 5.601 1.273 2.226 -1.8323 0.0931 0.9257 +40397TIP3 H231255 5.695 1.361 2.306 -0.3358 -0.8252 0.2083 +40398TIP3 OH231256 10.510 6.973 20.937 0.5965 -0.1955 -0.2796 +40398TIP3 H131257 10.541 7.055 20.976 2.3362 0.5136 -2.8985 +40398TIP3 H231258 10.492 6.995 20.846 1.3954 -2.7632 -1.1532 +40399TIP3 OH231259 8.184 1.915 3.583 -0.5378 -0.2536 0.7397 +40399TIP3 H131260 8.116 1.968 3.625 -1.2472 -0.9935 0.5429 +40399TIP3 H231261 8.227 1.869 3.656 0.9930 1.5731 1.0673 +40400TIP3 OH231262 10.010 9.251 3.588 0.0638 -0.2629 -0.3590 +40400TIP3 H131263 10.038 9.281 3.674 1.6187 0.2686 -1.0163 +40400TIP3 H231264 9.921 9.219 3.602 -0.2951 1.2476 1.1237 +40401TIP3 OH231265 3.145 10.522 3.559 0.0322 0.4001 -0.0722 +40401TIP3 H131266 3.224 10.468 3.549 -0.4455 -0.6147 1.3290 +40401TIP3 H231267 3.159 10.569 3.641 -0.3149 1.1128 -0.4209 +40402TIP3 OH231268 5.631 9.511 0.675 0.0794 -0.2521 0.0907 +40402TIP3 H131269 5.641 9.495 0.581 1.3344 -0.2291 0.2115 +40402TIP3 H231270 5.654 9.603 0.686 -2.7322 0.5545 0.0594 +40403TIP3 OH231271 2.240 3.614 20.986 0.0302 -0.6497 -0.0931 +40403TIP3 H131272 2.334 3.629 20.997 0.2168 -2.2400 0.9618 +40403TIP3 H231273 2.206 3.614 21.075 -0.8897 -0.5603 -0.4400 +40404TIP3 OH231274 3.726 4.627 0.821 -0.4134 0.2093 0.0025 +40404TIP3 H131275 3.812 4.594 0.845 -0.9032 -0.5931 0.6963 +40404TIP3 H231276 3.730 4.721 0.840 0.2431 0.1475 0.1921 +40405TIP3 OH231277 1.457 6.946 1.193 -0.5101 -0.4009 0.1411 +40405TIP3 H131278 1.407 6.926 1.272 -2.0199 1.2589 -0.3285 +40405TIP3 H231279 1.390 6.952 1.124 0.7897 -2.0427 -1.3501 +40406TIP3 OH231280 6.035 10.050 2.242 0.4495 0.0261 -0.2873 +40406TIP3 H131281 6.061 10.121 2.183 0.5719 0.3277 0.1187 +40406TIP3 H231282 6.083 10.068 2.323 -1.0764 0.6728 0.5376 +40407TIP3 OH231283 9.470 8.263 21.619 -0.4678 0.2682 -0.6937 +40407TIP3 H131284 9.470 8.204 21.694 2.5936 -1.6216 -2.0056 +40407TIP3 H231285 9.562 8.283 21.604 -1.0544 1.4797 -3.2836 +40408TIP3 OH231286 7.206 9.500 3.513 0.2713 -0.2652 0.1790 +40408TIP3 H131287 7.192 9.522 3.605 -1.6186 -1.0538 0.1393 +40408TIP3 H231288 7.251 9.576 3.477 -1.4799 1.3389 1.1591 +40409TIP3 OH231289 6.533 11.218 21.063 -0.5196 -0.0898 -0.0436 +40409TIP3 H131290 6.597 11.279 21.099 -0.0830 -1.0469 0.8755 +40409TIP3 H231291 6.500 11.170 21.140 -0.4039 -1.4076 -0.7771 +40410TIP3 OH231292 0.693 1.491 2.997 -0.2027 -0.6229 0.3846 +40410TIP3 H131293 0.675 1.581 2.968 0.0868 -0.2210 1.3733 +40410TIP3 H231294 0.609 1.459 3.030 -0.0583 -0.2667 1.1312 +40411TIP3 OH231295 5.449 3.136 20.200 -0.2779 -0.3530 0.2370 +40411TIP3 H131296 5.499 3.061 20.233 0.1614 -1.1094 -1.9766 +40411TIP3 H231297 5.358 3.115 20.220 -0.0615 -0.9618 0.5983 +40412TIP3 OH231298 1.452 4.531 20.012 -0.0288 -0.2816 -0.1762 +40412TIP3 H131299 1.470 4.577 19.931 0.4682 0.3538 0.2790 +40412TIP3 H231300 1.528 4.476 20.026 -0.0818 -0.3372 -0.1054 +40413TIP3 OH231301 9.146 2.044 21.216 0.2949 -0.1932 -0.0199 +40413TIP3 H131302 9.100 2.125 21.239 -0.9616 -1.0160 0.4400 +40413TIP3 H231303 9.233 2.055 21.254 -0.0440 0.6896 0.5453 +40414TIP3 OH231304 1.416 7.022 0.772 0.3745 -0.5246 0.1475 +40414TIP3 H131305 1.328 7.050 0.745 0.3702 -0.0499 0.6217 +40414TIP3 H231306 1.461 7.001 0.690 0.7982 2.1444 -0.4116 +40415TIP3 OH231307 7.309 1.592 1.761 -0.4587 0.4987 -0.0530 +40415TIP3 H131308 7.245 1.521 1.767 0.4734 -0.3303 0.1820 +40415TIP3 H231309 7.389 1.550 1.729 0.0906 1.4512 0.0346 +40416TIP3 OH231310 4.321 6.234 21.318 0.0461 -0.0284 0.9550 +40416TIP3 H131311 4.245 6.177 21.333 -1.5308 1.7745 0.2463 +40416TIP3 H231312 4.332 6.281 21.401 -0.5902 0.7712 0.6038 +40417TIP3 OH231313 11.134 4.288 21.473 -0.2621 -0.4192 -0.8018 +40417TIP3 H131314 11.148 4.210 21.527 0.0922 -1.7052 -2.6719 +40417TIP3 H231315 11.056 4.267 21.421 -0.8507 0.9691 -0.5323 +40418TIP3 OH231316 1.572 4.167 18.726 0.2719 -0.3110 0.1148 +40418TIP3 H131317 1.640 4.183 18.791 -0.9496 3.1230 0.7405 +40418TIP3 H231318 1.596 4.223 18.652 -0.3313 -1.3271 -0.8853 +40419TIP3 OH231319 2.437 1.564 18.367 0.3580 0.4221 0.5466 +40419TIP3 H131320 2.412 1.504 18.297 0.3893 0.1313 0.7814 +40419TIP3 H231321 2.356 1.579 18.416 0.3835 0.4482 0.5813 +40420TIP3 OH231322 0.511 1.577 2.602 0.4931 0.0692 0.9141 +40420TIP3 H131323 0.530 1.559 2.694 2.9562 3.2199 1.2006 +40420TIP3 H231324 0.540 1.498 2.556 1.6928 -0.5776 2.6679 +40421TIP3 OH231325 9.517 3.159 1.110 -0.1413 0.5407 -0.0943 +40421TIP3 H131326 9.520 3.139 1.016 -0.2362 -0.7160 0.1508 +40421TIP3 H231327 9.515 3.073 1.152 1.1264 1.0732 1.1182 +40422TIP3 OH231328 1.924 2.565 3.145 -0.1637 -0.2507 -0.2469 +40422TIP3 H131329 1.986 2.498 3.114 0.3362 -0.1030 0.4096 +40422TIP3 H231330 1.887 2.602 3.065 1.5662 0.5485 -0.7249 +40423TIP3 OH231331 7.346 7.586 2.871 0.2339 -0.4044 -0.1255 +40423TIP3 H131332 7.271 7.604 2.928 1.4550 -0.6221 1.6606 +40423TIP3 H231333 7.349 7.660 2.810 -1.7072 -0.6637 -0.5795 +40424TIP3 OH231334 1.016 4.045 19.297 0.4508 -0.0870 0.0177 +40424TIP3 H131335 1.089 3.988 19.275 0.0987 -0.5103 -0.0776 +40424TIP3 H231336 0.942 4.011 19.245 0.2545 0.5049 -0.1054 +40425TIP3 OH231337 8.403 8.325 21.695 -0.1512 0.0628 -0.3396 +40425TIP3 H131338 8.460 8.258 21.657 -0.4401 0.3217 -1.2600 +40425TIP3 H231339 8.326 8.325 21.639 -0.0176 1.3803 -0.5507 +40426TIP3 OH231340 1.444 5.352 20.391 -0.1283 -0.1409 0.6602 +40426TIP3 H131341 1.492 5.307 20.461 -1.3116 0.1243 1.6928 +40426TIP3 H231342 1.363 5.301 20.381 0.7220 -1.1333 -1.7079 +40427TIP3 OH231343 1.442 0.383 20.996 0.1689 0.0760 -0.1946 +40427TIP3 H131344 1.458 0.332 20.917 1.9289 -0.0967 0.2187 +40427TIP3 H231345 1.351 0.411 20.990 0.2588 0.0302 -2.2492 +40428TIP3 OH231346 3.441 1.920 20.478 -0.4225 0.4002 0.0972 +40428TIP3 H131347 3.434 1.982 20.405 1.2159 0.8505 0.2712 +40428TIP3 H231348 3.391 1.843 20.449 2.1521 -0.4464 -2.6651 +40429TIP3 OH231349 0.163 0.298 0.130 -0.1958 0.3016 -0.3377 +40429TIP3 H131350 0.143 0.205 0.141 -2.1686 0.5127 -1.7001 +40429TIP3 H231351 0.187 0.306 0.038 -1.2922 1.3215 -0.5562 +40430TIP3 OH231352 3.746 7.862 19.330 -0.6546 -0.1558 -0.1460 +40430TIP3 H131353 3.749 7.862 19.234 -0.6704 -0.2755 -0.1462 +40430TIP3 H231354 3.753 7.770 19.354 -0.5419 -0.1172 -0.0275 +40431TIP3 OH231355 0.945 1.866 20.962 0.3768 0.0275 -0.1465 +40431TIP3 H131356 1.031 1.896 20.932 0.0358 0.7442 -0.4334 +40431TIP3 H231357 0.889 1.871 20.885 0.4086 -1.8502 -0.3343 +40432TIP3 OH231358 10.971 5.188 20.599 0.4900 0.2626 0.3991 +40432TIP3 H131359 11.012 5.161 20.681 0.6421 0.4590 0.3891 +40432TIP3 H231360 10.877 5.176 20.614 0.3896 1.7376 1.1463 +40433TIP3 OH231361 9.193 6.565 19.182 -0.1049 -0.5032 0.4783 +40433TIP3 H131362 9.257 6.547 19.251 -1.1977 1.1365 2.0071 +40433TIP3 H231363 9.114 6.590 19.229 -1.2200 -0.3385 -1.3882 +40434TIP3 OH231364 4.962 7.559 22.320 -0.1741 -0.2551 -0.0400 +40434TIP3 H131365 5.036 7.501 22.299 -0.7635 -0.8137 -0.6372 +40434TIP3 H231366 4.935 7.532 22.407 0.5980 0.2526 0.3696 +40435TIP3 OH231367 3.169 0.078 21.277 -0.1984 -0.0495 -0.0000 +40435TIP3 H131368 3.225 0.068 21.353 -1.2002 0.1233 0.7795 +40435TIP3 H231369 3.157 0.173 21.268 -1.3942 -0.1171 0.6388 +40436TIP3 OH231370 9.991 7.100 2.542 -0.3708 -0.3361 0.1981 +40436TIP3 H131371 9.970 7.065 2.455 -1.6675 -0.9735 0.7332 +40436TIP3 H231372 9.918 7.158 2.563 0.6282 0.9392 0.3012 +40437TIP3 OH231373 10.698 4.438 19.382 -0.0849 -0.3233 -0.3014 +40437TIP3 H131374 10.660 4.517 19.342 0.3294 0.4332 0.7753 +40437TIP3 H231375 10.782 4.427 19.338 -0.6211 -0.8381 -1.2493 +40438TIP3 OH231376 7.806 11.009 2.210 -0.2931 0.6343 0.4121 +40438TIP3 H131377 7.884 11.058 2.185 -0.8798 2.3681 1.7230 +40438TIP3 H231378 7.737 11.041 2.152 -0.2794 -0.1088 -0.0298 +40439TIP3 OH231379 0.958 8.528 2.370 0.1356 0.2037 0.7780 +40439TIP3 H131380 0.941 8.570 2.454 0.6683 1.0444 0.4825 +40439TIP3 H231381 0.871 8.511 2.333 -0.1259 -1.0020 1.8742 +40440TIP3 OH231382 0.961 6.344 19.578 0.1617 -0.0020 0.0109 +40440TIP3 H131383 0.883 6.302 19.614 -1.0468 -0.0384 -2.4754 +40440TIP3 H231384 1.023 6.271 19.566 -0.5442 -0.4902 -0.7820 +40441TIP3 OH231385 2.794 2.810 21.938 0.6332 0.2532 0.0465 +40441TIP3 H131386 2.869 2.847 21.984 0.7497 -1.7272 1.5667 +40441TIP3 H231387 2.782 2.868 21.863 2.7095 1.5026 0.5829 +40442TIP3 OH231388 11.062 10.978 0.396 0.7990 0.0519 0.2193 +40442TIP3 H131389 11.059 10.936 0.482 -0.3180 -1.2239 -0.4115 +40442TIP3 H231390 10.993 11.045 0.400 1.6792 0.9698 0.7567 +40443TIP3 OH231391 4.169 8.215 0.392 0.0937 -0.3184 -0.0443 +40443TIP3 H131392 4.252 8.250 0.425 0.1617 -1.6387 1.2742 +40443TIP3 H231393 4.111 8.212 0.468 -0.2291 -2.0607 -0.3100 +40444TIP3 OH231394 4.201 10.565 22.459 0.2248 -0.0427 0.3578 +40444TIP3 H131395 4.169 10.655 22.471 1.6337 0.5661 -0.3107 +40444TIP3 H231396 4.187 10.547 22.366 -2.2682 -1.4471 0.9009 +40445TIP3 OH231397 6.188 5.428 21.886 0.0802 -0.4717 0.0604 +40445TIP3 H131398 6.267 5.373 21.887 0.8596 0.5489 2.1043 +40445TIP3 H231399 6.118 5.369 21.860 1.4535 -1.4776 -1.5759 +40446TIP3 OH231400 6.504 1.949 2.755 0.8788 -0.1476 -0.4700 +40446TIP3 H131401 6.424 1.913 2.793 -0.4134 1.7194 -1.2540 +40446TIP3 H231402 6.540 2.007 2.822 -0.2296 1.4791 -1.2067 +40447TIP3 OH231403 11.284 5.038 22.010 -0.4419 0.6454 0.7757 +40447TIP3 H131404 11.298 5.112 22.070 1.9785 1.2127 -0.3718 +40447TIP3 H231405 11.308 5.071 21.924 -2.0314 -0.7120 -0.2692 +40448TIP3 OH231406 2.117 6.751 0.295 -0.4002 -0.3829 0.2216 +40448TIP3 H131407 2.173 6.682 0.258 2.6493 1.1989 1.5214 +40448TIP3 H231408 2.178 6.819 0.323 -3.0301 1.4726 1.9357 +40449TIP3 OH231409 1.639 1.945 2.964 -0.3590 0.1258 0.6495 +40449TIP3 H131410 1.582 1.921 2.891 -0.1587 1.5427 -0.0030 +40449TIP3 H231411 1.598 2.023 3.002 -1.2497 -1.3815 2.9855 +40450TIP3 OH231412 3.308 6.244 1.917 0.1688 0.1788 -0.4824 +40450TIP3 H131413 3.313 6.264 1.823 -0.6203 0.5716 -0.4471 +40450TIP3 H231414 3.227 6.194 1.927 0.8155 -0.8498 -0.1675 +40451TIP3 OH231415 4.742 6.876 2.802 0.3919 0.4288 -0.1863 +40451TIP3 H131416 4.687 6.943 2.843 1.3696 0.0992 1.8357 +40451TIP3 H231417 4.693 6.795 2.812 1.3295 0.0670 1.9860 +40452TIP3 OH231418 8.416 7.628 21.464 -0.0675 0.0307 -0.2086 +40452TIP3 H131419 8.463 7.551 21.498 -1.1524 -0.8855 -0.7103 +40452TIP3 H231420 8.436 7.698 21.527 0.7119 -0.7239 0.4202 +40453TIP3 OH231421 11.280 3.852 21.221 -0.2365 -0.0102 -0.4616 +40453TIP3 H131422 11.205 3.873 21.277 -0.1542 0.9646 -0.6947 +40453TIP3 H231423 11.307 3.764 21.248 -0.1193 0.4839 1.1243 +40454TIP3 OH231424 8.544 3.582 0.286 -0.2650 -0.1787 0.8754 +40454TIP3 H131425 8.520 3.546 0.201 -0.9153 -0.5660 1.2140 +40454TIP3 H231426 8.601 3.517 0.326 -2.7425 -1.7124 2.1769 +40455TIP3 OH231427 3.252 3.059 20.425 -0.2070 0.3459 -0.0031 +40455TIP3 H131428 3.191 2.997 20.384 0.5911 -1.6665 1.6951 +40455TIP3 H231429 3.255 3.133 20.364 0.2204 -2.0419 -3.1096 +40456TIP3 OH231430 5.729 10.687 19.633 0.1068 -0.7628 -0.0834 +40456TIP3 H131431 5.794 10.754 19.654 -0.0619 -0.7705 0.4858 +40456TIP3 H231432 5.678 10.677 19.714 0.5442 -2.0537 0.0445 +40457TIP3 OH231433 10.376 6.365 1.458 0.0183 0.4457 0.4206 +40457TIP3 H131434 10.378 6.399 1.547 0.3120 1.3676 0.0776 +40457TIP3 H231435 10.467 6.342 1.438 -0.0038 0.4751 0.2769 +40458TIP3 OH231436 9.733 3.311 3.344 0.1417 -0.1952 -0.7948 +40458TIP3 H131437 9.638 3.325 3.338 0.4760 2.0559 -1.7647 +40458TIP3 H231438 9.745 3.263 3.426 -1.6523 1.7653 0.7151 +40459TIP3 OH231439 6.776 0.267 19.620 -0.0014 -0.1568 0.5347 +40459TIP3 H131440 6.760 0.324 19.695 0.8649 0.2021 0.4628 +40459TIP3 H231441 6.870 0.277 19.602 -0.3638 0.5395 -1.1840 +40460TIP3 OH231442 3.968 8.742 22.206 -0.1851 0.3736 -0.0391 +40460TIP3 H131443 3.965 8.649 22.183 2.6520 0.7293 -2.3533 +40460TIP3 H231444 3.903 8.783 22.149 1.3054 0.2209 -1.9423 +40461TIP3 OH231445 8.850 4.579 20.208 -0.4494 0.4861 -0.0160 +40461TIP3 H131446 8.849 4.669 20.241 -0.8321 0.2339 0.6954 +40461TIP3 H231447 8.777 4.536 20.253 0.2519 -0.4045 0.3251 +40462TIP3 OH231448 8.267 9.132 21.647 -0.0458 -0.1465 -0.2675 +40462TIP3 H131449 8.317 9.073 21.590 0.7107 -0.5342 0.7536 +40462TIP3 H231450 8.240 9.203 21.590 1.3833 -0.1183 -0.9533 +40463TIP3 OH231451 3.832 6.026 19.012 -0.3196 0.2467 0.5045 +40463TIP3 H131452 3.779 6.080 18.953 -0.1920 0.0256 0.1855 +40463TIP3 H231453 3.778 6.016 19.091 -1.5846 -1.5170 -0.5127 +40464TIP3 OH231454 4.811 6.096 20.035 0.0005 -0.5315 -0.0286 +40464TIP3 H131455 4.889 6.041 20.037 0.2149 -0.2359 -0.1435 +40464TIP3 H231456 4.764 6.067 19.957 0.2101 -0.4205 -0.1974 +40465TIP3 OH231457 4.034 6.329 1.040 -0.2635 0.3213 -0.9091 +40465TIP3 H131458 3.987 6.283 1.110 0.3594 -1.5427 -1.6323 +40465TIP3 H231459 4.020 6.422 1.057 -1.4499 -0.1301 0.7560 +40466TIP3 OH231460 10.285 10.554 1.631 -0.0560 0.0562 0.1941 +40466TIP3 H131461 10.338 10.571 1.709 -0.5076 -0.1859 0.5600 +40466TIP3 H231462 10.336 10.591 1.559 -0.7391 2.5281 0.8710 +40467TIP3 OH231463 5.320 3.548 19.964 0.1356 -0.0695 0.0839 +40467TIP3 H131464 5.407 3.507 19.965 0.9994 1.6353 1.3794 +40467TIP3 H231465 5.339 3.642 19.954 -1.5408 0.3750 0.8403 +40468TIP3 OH231466 7.091 6.311 3.247 -0.1024 0.1993 -0.0853 +40468TIP3 H131467 7.102 6.395 3.292 -0.4453 -0.2645 0.9004 +40468TIP3 H231468 7.001 6.286 3.265 -0.4988 0.3659 -1.7235 +40469TIP3 OH231469 2.420 9.025 3.244 0.1429 -0.2978 -0.3771 +40469TIP3 H131470 2.513 9.049 3.250 0.1707 -0.4886 -0.0165 +40469TIP3 H231471 2.419 8.941 3.199 0.3171 -1.3432 1.4581 +40470TIP3 OH231472 5.311 9.601 21.893 0.2057 -0.2257 -0.1763 +40470TIP3 H131473 5.279 9.688 21.918 -0.8062 -0.6275 -0.0196 +40470TIP3 H231474 5.295 9.547 21.971 -0.2874 -0.8247 -0.6832 +40471TIP3 OH231475 5.797 9.477 21.151 -0.8228 -0.2854 -0.0254 +40471TIP3 H131476 5.726 9.414 21.162 -0.0531 -0.8686 2.1892 +40471TIP3 H231477 5.874 9.423 21.132 -0.5122 0.1476 -0.0159 +40472TIP3 OH231478 4.285 5.123 22.249 -0.1266 0.1105 -0.1317 +40472TIP3 H131479 4.322 5.092 22.166 -0.9267 -0.3695 -0.3246 +40472TIP3 H231480 4.347 5.189 22.280 1.5752 -1.5573 0.2052 +40473TIP3 OH231481 6.402 2.380 20.467 -0.2912 -0.5446 0.1980 +40473TIP3 H131482 6.322 2.428 20.444 -1.6522 -2.5093 0.5028 +40473TIP3 H231483 6.428 2.337 20.386 0.7739 0.4643 -0.0161 +40474TIP3 OH231484 10.442 4.357 18.793 0.8062 0.4159 -0.5532 +40474TIP3 H131485 10.377 4.288 18.804 0.6977 0.7193 0.8064 +40474TIP3 H231486 10.461 4.388 18.881 1.5418 1.5003 -1.0594 +40475TIP3 OH231487 9.705 2.096 20.987 0.0415 -0.0295 -0.3274 +40475TIP3 H131488 9.682 2.147 21.065 -0.6228 -0.6220 -0.1256 +40475TIP3 H231489 9.726 2.009 21.021 1.4558 0.1726 -0.6352 +40476TIP3 OH231490 9.174 7.429 19.232 -0.1079 -0.0714 -0.2668 +40476TIP3 H131491 9.098 7.385 19.194 -2.1910 2.1845 1.0037 +40476TIP3 H231492 9.163 7.419 19.327 1.1014 0.4314 -0.0544 +40477TIP3 OH231493 5.130 9.856 0.480 -0.3585 0.3248 -0.3027 +40477TIP3 H131494 5.067 9.829 0.546 2.2308 -0.2305 2.1336 +40477TIP3 H231495 5.196 9.786 0.479 1.0304 1.5589 -1.5704 +40478TIP3 OH231496 9.339 0.823 19.010 -0.1536 0.7326 0.8215 +40478TIP3 H131497 9.378 0.862 18.932 0.7005 1.0300 1.3732 +40478TIP3 H231498 9.328 0.731 18.987 0.6008 0.7023 0.5271 +40479TIP3 OH231499 4.320 9.140 21.047 -0.0951 -0.3769 0.4955 +40479TIP3 H131500 4.247 9.095 21.090 0.4515 -0.3508 1.4785 +40479TIP3 H231501 4.393 9.131 21.109 0.5645 0.1372 -0.1972 +40480TIP3 OH231502 0.393 3.411 19.185 0.5580 -0.3241 0.9436 +40480TIP3 H131503 0.431 3.387 19.101 -0.9295 1.2881 -0.2382 +40480TIP3 H231504 0.393 3.329 19.235 1.4884 -1.3084 -0.5796 +40481TIP3 OH231505 9.850 10.554 20.997 -0.0026 -0.0578 0.2213 +40481TIP3 H131506 9.815 10.590 21.078 -0.6018 -1.6326 0.7011 +40481TIP3 H231507 9.798 10.475 20.981 1.2528 -0.7392 -0.7489 +40482TIP3 OH231508 10.206 8.368 20.274 0.0497 0.1084 -0.2612 +40482TIP3 H131509 10.248 8.376 20.359 -0.6691 0.3992 0.0700 +40482TIP3 H231510 10.126 8.318 20.291 -1.1827 1.9483 -0.3687 +40483TIP3 OH231511 3.754 9.313 18.580 0.2265 -0.2010 -0.3859 +40483TIP3 H131512 3.694 9.245 18.607 -0.7297 0.3531 -1.0607 +40483TIP3 H231513 3.732 9.389 18.634 -1.0571 0.6148 -1.9511 +40484TIP3 OH231514 0.623 7.231 22.045 -0.6633 -0.3700 0.2497 +40484TIP3 H131515 0.536 7.193 22.061 -0.2230 -1.1558 0.8431 +40484TIP3 H231516 0.613 7.281 21.964 -2.1378 0.9972 1.1992 +40485TIP3 OH231517 2.349 7.586 22.303 -0.2310 -0.1364 -0.2872 +40485TIP3 H131518 2.332 7.514 22.243 -1.1389 -0.6133 0.5157 +40485TIP3 H231519 2.444 7.599 22.298 -0.4633 1.1315 -3.2473 +40486TIP3 OH231520 10.971 9.386 20.950 0.3272 -0.1796 0.6772 +40486TIP3 H131521 10.955 9.394 21.044 0.8997 -0.8888 0.8497 +40486TIP3 H231522 11.040 9.320 20.944 0.3128 -0.1164 -0.2426 +40487TIP3 OH231523 8.239 8.292 20.250 -0.2991 0.3652 -0.3702 +40487TIP3 H131524 8.225 8.364 20.189 1.2389 0.8569 -0.1680 +40487TIP3 H231525 8.254 8.334 20.335 1.0739 -0.1282 -0.3367 +40488TIP3 OH231526 0.946 2.918 21.353 -0.7454 0.7134 0.8709 +40488TIP3 H131527 0.970 2.827 21.369 0.7968 0.9998 0.2801 +40488TIP3 H231528 0.850 2.917 21.346 -0.6431 -1.1433 -0.8479 +40489TIP3 OH231529 3.697 10.372 2.062 0.4053 -0.7646 0.1028 +40489TIP3 H131530 3.743 10.375 1.979 1.0042 1.6660 0.4519 +40489TIP3 H231531 3.604 10.379 2.039 0.6351 1.5310 -0.3716 +40490TIP3 OH231532 1.673 9.283 20.364 0.0151 -0.6750 -0.1020 +40490TIP3 H131533 1.720 9.222 20.308 -0.2593 -1.1048 0.1355 +40490TIP3 H231534 1.722 9.365 20.356 0.1589 -0.8182 -0.7194 +40491TIP3 OH231535 4.188 0.675 1.740 0.3320 -0.1155 0.2207 +40491TIP3 H131536 4.097 0.653 1.722 1.2838 -3.0537 -1.7163 +40491TIP3 H231537 4.209 0.744 1.678 -0.4873 0.4259 0.5324 +40492TIP3 OH231538 1.378 2.335 1.079 -0.0040 0.2580 0.2038 +40492TIP3 H131539 1.341 2.289 1.154 -1.4594 -0.7320 -1.0691 +40492TIP3 H231540 1.449 2.278 1.049 1.0451 0.9867 1.1797 +40493TIP3 OH231541 9.404 3.802 21.337 0.4426 -0.3891 -0.0608 +40493TIP3 H131542 9.327 3.783 21.391 -0.4778 -0.0076 -1.1945 +40493TIP3 H231543 9.464 3.729 21.355 0.2627 -0.1596 1.6150 +40494TIP3 OH231544 2.827 2.512 21.722 0.6221 0.2422 0.4922 +40494TIP3 H131545 2.739 2.505 21.683 0.6115 -1.7820 0.7848 +40494TIP3 H231546 2.811 2.510 21.816 0.9970 -0.1774 0.5440 +40495TIP3 OH231547 11.291 10.716 20.686 -0.6995 0.6173 0.3361 +40495TIP3 H131548 11.209 10.685 20.647 0.1623 -0.0192 -1.0524 +40495TIP3 H231549 11.351 10.726 20.611 0.7076 0.3813 1.3942 +40496TIP3 OH231550 5.819 9.089 3.104 -0.2729 -0.0457 0.3571 +40496TIP3 H131551 5.864 9.078 3.188 1.8319 0.8538 -0.5909 +40496TIP3 H231552 5.759 9.163 3.118 0.2194 0.2333 1.0032 +40497TIP3 OH231553 3.684 6.762 3.567 -0.0519 -0.2594 0.4411 +40497TIP3 H131554 3.594 6.752 3.596 -0.0294 1.7276 1.3578 +40497TIP3 H231555 3.680 6.751 3.472 -1.2222 -0.4113 0.4998 +40498TIP3 OH231556 5.517 6.917 21.123 -0.0437 0.4209 0.2267 +40498TIP3 H131557 5.577 6.876 21.060 0.8923 -1.0760 2.0203 +40498TIP3 H231558 5.535 7.011 21.115 -0.5658 0.3990 -2.3035 +40499TIP3 OH231559 10.942 3.055 20.917 0.2148 0.0150 -0.0542 +40499TIP3 H131560 10.965 2.983 20.858 -0.4297 -0.1397 -0.1207 +40499TIP3 H231561 10.960 3.134 20.866 0.2303 -0.1077 -0.2393 +40500TIP3 OH231562 6.267 11.459 0.213 0.2921 0.3521 0.2784 +40500TIP3 H131563 6.183 11.452 0.258 -0.3975 1.3817 -0.7777 +40500TIP3 H231564 6.280 11.554 0.204 0.7306 0.1712 -1.0724 +40501TIP3 OH231565 11.198 11.385 18.857 -0.2605 -0.2400 0.3715 +40501TIP3 H131566 11.130 11.448 18.882 0.3297 1.0487 -1.1404 +40501TIP3 H231567 11.151 11.302 18.850 -1.2676 0.2164 1.3883 +40502TIP3 OH231568 11.271 3.101 2.470 -0.3740 0.1563 -0.2624 +40502TIP3 H131569 11.266 3.090 2.375 1.5214 -1.3348 -0.2473 +40502TIP3 H231570 11.302 3.191 2.482 0.5477 -0.0317 -1.1164 +40503TIP3 OH231571 5.076 3.409 1.982 -0.0988 0.3941 -0.0863 +40503TIP3 H131572 4.981 3.410 1.967 -0.1732 -1.1173 0.1407 +40503TIP3 H231573 5.085 3.424 2.077 -0.1885 -0.5211 0.0798 +40504TIP3 OH231574 2.715 11.101 20.278 -0.0380 0.8029 -0.0848 +40504TIP3 H131575 2.721 11.072 20.187 1.5344 2.2446 -0.4771 +40504TIP3 H231576 2.785 11.054 20.324 -2.1841 -1.6490 0.9718 +40505TIP3 OH231577 5.034 2.981 19.534 0.0111 -0.0720 -0.0884 +40505TIP3 H131578 5.085 2.905 19.505 -0.6699 0.0637 -1.6946 +40505TIP3 H231579 4.957 2.982 19.478 -0.8072 0.8830 1.0006 +40506TIP3 OH231580 8.852 6.974 3.096 0.0594 -0.2289 -0.2918 +40506TIP3 H131581 8.796 6.957 3.021 -0.6028 4.9911 -1.2926 +40506TIP3 H231582 8.913 7.042 3.067 -0.1908 2.0717 3.7793 +40507TIP3 OH231583 1.914 8.002 20.508 -0.4807 0.0836 -0.0907 +40507TIP3 H131584 1.875 7.975 20.591 -0.5864 2.1555 0.5736 +40507TIP3 H231585 1.998 7.956 20.505 -1.4544 -1.7978 0.0410 +40508TIP3 OH231586 6.973 10.209 2.467 -0.0504 0.4153 0.2833 +40508TIP3 H131587 6.943 10.137 2.521 -0.6926 -0.4766 -1.2272 +40508TIP3 H231588 6.995 10.170 2.383 0.2885 1.8631 -0.3444 +40509TIP3 OH231589 10.062 1.620 1.406 0.6280 0.0135 -0.2085 +40509TIP3 H131590 10.106 1.544 1.368 -0.5571 -1.1604 0.6565 +40509TIP3 H231591 9.974 1.619 1.368 0.0164 -0.1299 1.1404 +40510TIP3 OH231592 6.365 9.343 19.037 -0.1762 -0.7489 -0.1120 +40510TIP3 H131593 6.412 9.319 18.958 -0.4646 0.7179 -0.7553 +40510TIP3 H231594 6.278 9.370 19.007 0.2883 1.5917 0.4407 +40511TIP3 OH231595 3.836 4.832 22.251 0.4241 -0.2324 -0.0366 +40511TIP3 H131596 3.852 4.916 22.295 2.7646 -1.3934 1.5803 +40511TIP3 H231597 3.764 4.793 22.300 1.7497 -0.6786 1.6783 +40512TIP3 OH231598 11.268 6.023 18.355 0.2597 0.2126 -0.1819 +40512TIP3 H131599 11.354 6.065 18.352 1.3431 -1.9158 -1.4340 +40512TIP3 H231600 11.287 5.933 18.383 -1.6056 -0.2065 -0.1818 +40513TIP3 OH231601 4.695 1.458 21.645 0.7781 0.2800 -0.6965 +40513TIP3 H131602 4.679 1.548 21.676 -0.5628 -0.5100 1.0634 +40513TIP3 H231603 4.689 1.464 21.550 -0.8626 1.8028 -0.5480 +40514TIP3 OH231604 2.623 7.204 0.324 0.4264 -0.1037 -0.2359 +40514TIP3 H131605 2.580 7.195 0.239 0.7748 0.7918 -0.5280 +40514TIP3 H231606 2.559 7.248 0.380 0.6741 0.5632 -0.4565 +40515TIP3 OH231607 5.650 11.504 1.746 0.0945 -0.1808 0.4146 +40515TIP3 H131608 5.677 11.484 1.836 2.0062 -2.1722 -0.5050 +40515TIP3 H231609 5.651 11.599 1.742 1.8340 -0.0663 2.0007 +40516TIP3 OH231610 1.313 5.776 1.699 -0.4750 -0.1268 -0.3109 +40516TIP3 H131611 1.277 5.828 1.627 -1.0144 -0.2228 -0.1160 +40516TIP3 H231612 1.405 5.803 1.705 -1.1068 2.0212 0.8195 +40517TIP3 OH231613 9.436 7.976 21.529 0.1015 -0.9479 0.5601 +40517TIP3 H131614 9.480 8.023 21.600 -0.0977 -1.5119 1.0577 +40517TIP3 H231615 9.375 7.917 21.573 -0.8520 -0.4987 -0.1034 +40518TIP3 OH231616 2.012 10.868 18.647 -0.4171 0.1065 -0.0540 +40518TIP3 H131617 2.105 10.845 18.652 -0.0880 1.4612 0.6617 +40518TIP3 H231618 1.981 10.859 18.738 -0.4737 1.5546 0.0962 +40519TIP3 OH231619 5.934 0.398 19.450 0.6090 0.1318 0.8973 +40519TIP3 H131620 5.866 0.433 19.508 0.2623 1.9779 -0.4920 +40519TIP3 H231621 6.015 0.438 19.480 0.3277 1.6388 -0.2231 +40520TIP3 OH231622 6.400 0.225 18.452 0.0995 -0.2982 0.1790 +40520TIP3 H131623 6.441 0.305 18.419 -0.9058 0.4872 0.7792 +40520TIP3 H231624 6.316 0.254 18.488 -1.0745 -1.8498 -1.1205 +40521TIP3 OH231625 0.877 3.939 18.965 -0.3680 -0.2276 -0.0600 +40521TIP3 H131626 0.967 3.918 18.941 -0.6013 -1.0380 -0.2315 +40521TIP3 H231627 0.827 3.862 18.942 -1.2388 0.5040 -0.6664 +40522TIP3 OH231628 4.850 5.478 0.403 0.0340 0.1039 0.6917 +40522TIP3 H131629 4.851 5.488 0.308 -0.5214 -0.9367 0.5647 +40522TIP3 H231630 4.761 5.504 0.429 -0.0718 -0.3788 0.8280 +40523TIP3 OH231631 0.699 6.288 19.862 0.3824 -0.1913 0.2836 +40523TIP3 H131632 0.721 6.294 19.955 -1.3571 1.9207 0.6745 +40523TIP3 H231633 0.635 6.359 19.849 1.2582 0.1750 -2.7270 +40524TIP3 OH231634 7.010 7.073 0.817 0.1830 0.0757 -0.2185 +40524TIP3 H131635 6.990 7.167 0.816 -0.2447 0.0580 1.9801 +40524TIP3 H231636 6.952 7.037 0.884 -1.5028 -2.2427 -2.6724 +40525TIP3 OH231637 5.044 5.169 20.386 0.8202 0.0789 0.2296 +40525TIP3 H131638 5.041 5.152 20.480 2.1572 0.8171 0.4310 +40525TIP3 H231639 4.997 5.095 20.346 1.8156 -1.2171 1.3669 +40526TIP3 OH231640 11.385 5.194 21.263 0.5902 -0.1307 0.0791 +40526TIP3 H131641 11.307 5.221 21.213 0.6756 0.7908 0.4145 +40526TIP3 H231642 11.380 5.099 21.266 0.0114 -0.1380 -0.7714 +40527TIP3 OH231643 4.679 11.073 1.444 0.0811 0.4045 0.4744 +40527TIP3 H131644 4.664 10.985 1.411 -2.0662 1.0849 -0.5559 +40527TIP3 H231645 4.743 11.111 1.384 0.3936 -0.1775 0.4392 +40528TIP3 OH231646 6.921 0.035 2.770 0.0017 -0.5013 0.0779 +40528TIP3 H131647 6.958 -0.031 2.830 1.6394 0.4181 0.1431 +40528TIP3 H231648 6.948 0.006 2.683 -1.4117 -1.2268 -0.1417 +40529TIP3 OH231649 5.674 3.073 2.376 0.4755 -0.9247 -0.2039 +40529TIP3 H131650 5.676 2.978 2.373 -0.8146 -1.0373 1.2704 +40529TIP3 H231651 5.581 3.095 2.376 0.7372 0.2615 0.8485 +40530TIP3 OH231652 8.039 6.696 21.709 0.1764 -0.6141 1.0895 +40530TIP3 H131653 8.117 6.725 21.661 -1.0012 0.0241 -0.5354 +40530TIP3 H231654 8.066 6.614 21.751 2.0584 0.1889 1.5826 +40531TIP3 OH231655 5.277 1.383 1.816 0.7132 0.2211 0.2019 +40531TIP3 H131656 5.310 1.447 1.752 1.1860 -0.5155 -0.3061 +40531TIP3 H231657 5.354 1.329 1.837 0.0560 -0.9207 -0.2636 +40532TIP3 OH231658 11.513 4.069 20.945 -0.0799 -0.0255 -0.1564 +40532TIP3 H131659 11.517 4.160 20.916 1.1431 -0.2126 -0.5979 +40532TIP3 H231660 11.512 4.075 21.041 4.5116 0.4259 0.0821 +40533TIP3 OH231661 5.195 9.473 18.759 -0.7337 -0.1810 0.5363 +40533TIP3 H131662 5.202 9.416 18.682 -0.8056 -0.7202 0.9213 +40533TIP3 H231663 5.143 9.548 18.729 0.2723 0.2156 -0.2777 +40534TIP3 OH231664 10.572 7.660 21.614 -0.2123 -0.4494 -0.4493 +40534TIP3 H131665 10.515 7.735 21.600 1.8818 1.3918 0.1845 +40534TIP3 H231666 10.560 7.639 21.707 -0.1401 -0.3009 -0.4058 +40535TIP3 OH231667 5.413 7.665 2.743 0.4943 0.1792 0.0146 +40535TIP3 H131668 5.453 7.750 2.760 -0.6090 1.5053 -3.2713 +40535TIP3 H231669 5.452 7.637 2.660 -1.7293 -0.8202 -0.7566 +40536TIP3 OH231670 11.323 9.747 21.102 -0.0535 -0.3484 -0.2118 +40536TIP3 H131671 11.307 9.738 21.196 2.1882 -1.0327 0.1528 +40536TIP3 H231672 11.239 9.724 21.061 -0.8027 -0.9525 1.5755 +40537TIP3 OH231673 6.179 2.019 20.551 0.6917 -0.3772 0.1737 +40537TIP3 H131674 6.271 2.011 20.577 0.5828 -0.6602 0.4693 +40537TIP3 H231675 6.182 2.069 20.470 1.2046 -1.4795 -0.5125 +40538TIP3 OH231676 5.381 2.834 22.505 0.1506 -0.5996 -0.1485 +40538TIP3 H131677 5.461 2.841 22.558 0.3266 -1.1134 -0.3325 +40538TIP3 H231678 5.413 2.833 22.415 -0.1481 0.2733 -0.2695 +40539TIP3 OH231679 3.396 2.300 18.997 0.1297 -0.7342 -0.4645 +40539TIP3 H131680 3.480 2.274 19.036 0.1946 0.4294 0.2497 +40539TIP3 H231681 3.421 2.347 18.917 0.3309 1.2867 0.7030 +40540TIP3 OH231682 4.154 6.039 20.707 0.4288 0.2522 -0.7493 +40540TIP3 H131683 4.229 5.994 20.748 0.6042 -0.7934 -2.1647 +40540TIP3 H231684 4.077 5.995 20.744 0.5293 0.5320 -0.1905 +40541TIP3 OH231685 1.828 3.349 19.906 0.2846 0.6760 -0.7090 +40541TIP3 H131686 1.785 3.425 19.868 -0.5790 0.7878 0.4435 +40541TIP3 H231687 1.793 3.275 19.856 -0.0577 0.9015 -0.8091 +40542TIP3 OH231688 1.156 10.613 19.435 -0.2566 0.4610 0.0983 +40542TIP3 H131689 1.169 10.684 19.372 -2.5194 1.0688 0.2395 +40542TIP3 H231690 1.071 10.630 19.474 -0.2174 -1.5438 1.2161 +40543TIP3 OH231691 3.274 0.027 19.760 0.6754 0.3212 0.2569 +40543TIP3 H131692 3.306 0.115 19.782 1.7722 -0.1798 0.7411 +40543TIP3 H231693 3.233 0.037 19.675 -1.3226 1.7897 1.3081 +40544TIP3 OH231694 6.668 2.261 1.839 -0.2048 0.4895 -0.3751 +40544TIP3 H131695 6.715 2.344 1.849 0.5762 0.1423 -0.9723 +40544TIP3 H231696 6.693 2.230 1.751 0.2839 -0.8314 0.1974 +40545TIP3 OH231697 2.611 7.975 20.189 0.4299 0.0504 0.4834 +40545TIP3 H131698 2.693 8.014 20.220 1.3047 -1.6626 0.3989 +40545TIP3 H231699 2.636 7.890 20.154 -1.2628 -0.1116 -0.4329 +40546TIP3 OH231700 9.831 4.953 20.327 0.0869 0.1619 0.2081 +40546TIP3 H131701 9.850 4.863 20.302 -0.5616 -0.6301 2.3694 +40546TIP3 H231702 9.823 5.000 20.244 2.7032 -1.2304 -0.9562 +40547TIP3 OH231703 2.136 7.173 2.765 0.0366 0.1570 0.5957 +40547TIP3 H131704 2.134 7.196 2.857 -1.4534 2.8442 -0.0102 +40547TIP3 H231705 2.047 7.190 2.734 -0.2452 -3.1525 -0.8673 +40548TIP3 OH231706 4.567 8.391 2.976 -0.1605 0.1608 0.0162 +40548TIP3 H131707 4.648 8.343 2.997 0.4718 1.7814 1.5716 +40548TIP3 H231708 4.596 8.480 2.955 -1.4157 0.2967 -1.3333 +40549TIP3 OH231709 6.776 3.381 0.639 -0.2429 0.1556 0.3565 +40549TIP3 H131710 6.828 3.321 0.693 0.1945 0.5063 0.3355 +40549TIP3 H231711 6.837 3.451 0.616 -0.5752 0.2929 -0.1351 +40550TIP3 OH231712 10.738 5.826 20.424 -0.5038 0.4804 0.2379 +40550TIP3 H131713 10.819 5.826 20.474 -0.2223 0.1638 -0.2125 +40550TIP3 H231714 10.744 5.904 20.369 -1.2354 1.3620 1.3436 +40551TIP3 OH231715 4.064 5.865 0.559 -0.5813 -0.4607 0.3649 +40551TIP3 H131716 3.996 5.923 0.524 0.4221 -0.2589 -1.3368 +40551TIP3 H231717 4.144 5.892 0.515 0.2035 -2.1564 0.6611 +40552TIP3 OH231718 2.057 8.553 20.583 -0.5007 0.1642 -0.7863 +40552TIP3 H131719 2.093 8.548 20.494 2.9389 1.4788 0.3781 +40552TIP3 H231720 2.133 8.564 20.639 -2.5527 -0.5142 2.3928 +40553TIP3 OH231721 8.565 2.896 21.364 0.1427 0.2714 -0.8900 +40553TIP3 H131722 8.471 2.891 21.350 -0.0443 0.5946 0.1513 +40553TIP3 H231723 8.595 2.968 21.309 0.1047 -0.9905 -2.6607 +40554TIP3 OH231724 2.825 9.022 19.628 0.0076 0.1697 0.0685 +40554TIP3 H131725 2.734 9.032 19.598 0.2451 0.7634 -0.4742 +40554TIP3 H231726 2.823 9.048 19.720 -0.5080 -0.5366 0.2666 +40555TIP3 OH231727 0.085 2.681 18.945 0.1813 0.1019 -0.2966 +40555TIP3 H131728 0.132 2.665 19.027 0.2203 0.4440 -0.2484 +40555TIP3 H231729 0.106 2.605 18.890 0.7001 0.1954 -0.2318 +40556TIP3 OH231730 8.289 0.438 22.437 -0.0379 0.8155 0.1837 +40556TIP3 H131731 8.318 0.412 22.349 1.9202 0.5318 0.8610 +40556TIP3 H231732 8.232 0.367 22.465 0.1155 0.4198 -0.4780 +40557TIP3 OH231733 10.183 9.214 21.449 -0.0965 -0.1917 -0.9412 +40557TIP3 H131734 10.100 9.210 21.496 -0.8704 0.1701 -2.2369 +40557TIP3 H231735 10.232 9.138 21.482 -1.4214 -1.1318 -1.0418 +40558TIP3 OH231736 5.651 1.644 18.995 -0.1129 -0.2385 -0.7852 +40558TIP3 H131737 5.645 1.738 18.981 -3.4219 -0.2573 -0.2046 +40558TIP3 H231738 5.617 1.630 19.084 -0.1879 -2.0194 -1.0505 +40559TIP3 OH231739 8.882 3.821 1.701 -0.3880 0.5066 -0.0122 +40559TIP3 H131740 8.866 3.878 1.626 0.3122 -0.9235 -1.2839 +40559TIP3 H231741 8.806 3.836 1.758 -0.9716 1.5530 -1.0207 +40560TIP3 OH231742 4.431 6.569 0.063 0.6069 0.2174 0.1168 +40560TIP3 H131743 4.345 6.575 0.021 1.1818 0.7814 -1.0185 +40560TIP3 H231744 4.443 6.653 0.107 0.8237 0.3612 -0.2157 +40561TIP3 OH231745 5.429 9.604 18.421 -0.5014 -0.4532 -0.5271 +40561TIP3 H131746 5.386 9.648 18.347 0.9164 1.9403 -0.0384 +40561TIP3 H231747 5.521 9.597 18.394 -0.6855 -3.4731 -0.6701 +40562TIP3 OH231748 6.666 1.759 19.547 0.0859 0.3150 -0.1505 +40562TIP3 H131749 6.649 1.714 19.464 1.1542 -1.0503 0.3294 +40562TIP3 H231750 6.644 1.694 19.614 -0.4908 1.3019 0.6276 +40563TIP3 OH231751 9.486 5.200 19.427 -0.5308 -0.2498 0.1624 +40563TIP3 H131752 9.559 5.174 19.370 2.2117 1.9696 2.3115 +40563TIP3 H231753 9.483 5.133 19.494 -2.3148 -1.7042 -1.2642 +40564TIP3 OH231754 4.768 4.105 21.499 0.0353 -0.3888 0.5432 +40564TIP3 H131755 4.782 4.014 21.524 0.8345 -0.6156 -0.6349 +40564TIP3 H231756 4.723 4.099 21.414 -2.9875 0.3318 1.9693 +40565TIP3 OH231757 5.405 6.156 20.129 -0.0909 0.5297 -0.3147 +40565TIP3 H131758 5.452 6.097 20.069 -0.2514 -1.2877 1.2701 +40565TIP3 H231759 5.461 6.161 20.206 -2.3191 -1.7395 1.6655 +40566TIP3 OH231760 3.817 7.705 22.012 0.3663 0.7134 0.0944 +40566TIP3 H131761 3.838 7.627 21.960 -0.4297 0.9790 -0.6561 +40566TIP3 H231762 3.741 7.679 22.064 0.0712 0.9898 -0.1910 +40567TIP3 OH231763 7.424 10.595 21.943 0.4358 -0.0042 0.5400 +40567TIP3 H131764 7.331 10.576 21.948 -0.0281 2.1905 1.6952 +40567TIP3 H231765 7.465 10.529 22.000 -0.2048 -1.7964 -0.9839 +40568TIP3 OH231766 8.582 6.427 21.004 0.2162 -0.4472 -0.1449 +40568TIP3 H131767 8.607 6.503 21.057 -0.9916 -0.6042 0.6904 +40568TIP3 H231768 8.657 6.367 21.012 0.6453 0.1234 0.2257 +40569TIP3 OH231769 3.615 8.274 22.494 0.1053 -0.0415 -0.1981 +40569TIP3 H131770 3.633 8.202 22.433 -0.7656 0.6865 -1.3585 +40569TIP3 H231771 3.645 8.241 22.579 0.5902 -1.4068 -0.8609 +40570TIP3 OH231772 3.563 9.272 20.455 0.5686 0.5692 0.4908 +40570TIP3 H131773 3.472 9.295 20.437 0.5393 -0.3925 -0.6579 +40570TIP3 H231774 3.593 9.341 20.514 -1.4571 -0.1311 2.5164 +40571TIP3 OH231775 8.316 9.207 3.193 0.5041 0.0913 -0.3880 +40571TIP3 H131776 8.304 9.113 3.178 1.8277 -0.2976 0.6758 +40571TIP3 H231777 8.253 9.250 3.136 0.2794 -1.4345 -1.3340 +40572TIP3 OH231778 4.987 11.344 2.355 0.0603 0.2793 0.4709 +40572TIP3 H131779 4.958 11.408 2.290 -0.1241 0.9230 1.1801 +40572TIP3 H231780 4.997 11.263 2.305 -1.1361 0.4946 -0.1599 +40573TIP3 OH231781 10.889 4.328 20.279 0.5356 -0.2028 -0.2202 +40573TIP3 H131782 10.844 4.360 20.357 0.3585 0.7189 -0.6886 +40573TIP3 H231783 10.889 4.403 20.219 3.2701 0.0504 -0.0047 +40574TIP3 OH231784 7.642 6.156 1.145 -0.4558 0.1701 0.2470 +40574TIP3 H131785 7.573 6.180 1.207 -1.7211 -2.8564 0.1443 +40574TIP3 H231786 7.641 6.061 1.143 2.5848 0.0632 -1.1166 +40575TIP3 OH231787 4.847 4.651 2.176 -0.1250 0.4029 0.2314 +40575TIP3 H131788 4.907 4.576 2.172 1.2025 1.4050 0.8554 +40575TIP3 H231789 4.764 4.616 2.142 0.3570 -1.4365 0.7979 +40576TIP3 OH231790 3.804 2.948 3.719 0.1294 0.2703 -0.7231 +40576TIP3 H131791 3.791 2.855 3.698 -1.7405 0.5812 -1.1377 +40576TIP3 H231792 3.723 2.974 3.763 1.1305 1.4208 0.5234 +40577TIP3 OH231793 5.508 3.379 20.657 0.0720 0.1822 -0.2482 +40577TIP3 H131794 5.560 3.341 20.587 1.1398 1.1241 -0.0037 +40577TIP3 H231795 5.417 3.357 20.636 0.4788 -0.5100 -1.3022 +40578TIP3 OH231796 4.193 8.955 0.560 0.2693 0.9067 -0.0204 +40578TIP3 H131797 4.118 9.001 0.599 0.6042 1.0732 0.4330 +40578TIP3 H231798 4.154 8.898 0.494 -0.5246 -0.6900 1.7209 +40579TIP3 OH231799 4.359 5.564 21.142 0.3301 0.2580 -0.4981 +40579TIP3 H131800 4.334 5.588 21.053 -0.3655 -0.6563 -0.5637 +40579TIP3 H231801 4.286 5.511 21.174 1.9375 -2.1175 -0.5212 +40580TIP3 OH231802 6.256 7.277 1.317 -0.3430 -0.0391 0.7765 +40580TIP3 H131803 6.331 7.320 1.358 1.3776 -0.6644 -1.4848 +40580TIP3 H231804 6.194 7.348 1.299 0.2443 0.6907 1.5655 +40581TIP3 OH231805 6.819 10.542 19.690 -0.3000 0.5325 0.6746 +40581TIP3 H131806 6.857 10.559 19.777 0.8054 -1.5083 0.6323 +40581TIP3 H231807 6.830 10.448 19.677 -1.1338 0.6845 -1.3897 +40582TIP3 OH231808 4.445 0.782 21.299 -0.1754 0.2692 0.2138 +40582TIP3 H131809 4.468 0.870 21.330 0.2815 1.3914 -2.9597 +40582TIP3 H231810 4.350 0.780 21.302 -0.1714 0.6815 0.7844 +40583TIP3 OH231811 3.977 3.636 1.023 0.3379 0.4268 -0.0299 +40583TIP3 H131812 4.009 3.672 0.941 -0.7410 -0.1370 -0.7342 +40583TIP3 H231813 3.913 3.700 1.054 3.1633 2.3985 2.2444 +40584TIP3 OH231814 0.457 7.066 21.157 0.1092 0.6365 -0.5871 +40584TIP3 H131815 0.419 7.130 21.217 1.0685 1.7880 -1.1625 +40584TIP3 H231816 0.549 7.092 21.149 0.5092 -0.7717 -0.9156 +40585TIP3 OH231817 1.873 6.849 3.133 -0.0944 0.6597 0.2623 +40585TIP3 H131818 1.893 6.929 3.085 -0.8076 0.0780 -1.0790 +40585TIP3 H231819 1.818 6.877 3.206 -0.3935 1.3972 -0.2349 +40586TIP3 OH231820 1.926 0.595 20.012 0.0988 -0.4531 -0.8700 +40586TIP3 H131821 1.963 0.674 19.972 0.9655 -0.8821 -0.9526 +40586TIP3 H231822 1.836 0.591 19.980 -0.5244 1.4201 0.4809 +40587TIP3 OH231823 3.353 3.120 22.040 0.6166 0.0784 0.2440 +40587TIP3 H131824 3.407 3.085 22.110 0.5288 0.6107 0.5863 +40587TIP3 H231825 3.416 3.149 21.973 0.8379 1.6121 1.0662 +40588TIP3 OH231826 7.320 5.302 2.248 -0.0117 -0.3347 0.6020 +40588TIP3 H131827 7.383 5.292 2.177 0.5781 0.0801 1.0581 +40588TIP3 H231828 7.288 5.214 2.265 0.6608 -0.5924 0.5612 +40589TIP3 OH231829 0.852 1.910 0.295 -0.5203 -0.1130 0.0506 +40589TIP3 H131830 0.889 1.969 0.361 0.1420 -0.1017 -0.3232 +40589TIP3 H231831 0.767 1.949 0.274 -0.2104 0.5615 0.0060 +40590TIP3 OH231832 5.451 11.197 2.781 0.4827 0.0489 0.0345 +40590TIP3 H131833 5.460 11.199 2.685 0.3695 1.0779 0.0273 +40590TIP3 H231834 5.357 11.192 2.796 0.3778 1.6807 0.0714 +40591TIP3 OH231835 1.255 9.111 1.101 0.5311 0.5401 -0.4632 +40591TIP3 H131836 1.199 9.118 1.178 -0.6741 -1.9390 -0.9980 +40591TIP3 H231837 1.229 9.184 1.045 0.8633 1.8946 1.0810 +40592TIP3 OH231838 9.804 2.918 21.031 0.1810 -0.1072 0.2248 +40592TIP3 H131839 9.801 2.950 21.121 0.5598 0.0929 0.1688 +40592TIP3 H231840 9.785 2.824 21.038 1.1342 -0.2834 0.6263 +40593TIP3 OH231841 8.340 3.870 0.220 0.4987 0.1177 0.0892 +40593TIP3 H131842 8.411 3.861 0.156 1.9021 -0.0504 1.6118 +40593TIP3 H231843 8.377 3.838 0.302 -0.2996 2.9002 1.6543 +40594TIP3 OH231844 1.685 2.976 19.532 0.0946 -0.1349 -0.3206 +40594TIP3 H131845 1.769 2.946 19.499 0.6398 1.1797 -0.1753 +40594TIP3 H231846 1.633 2.995 19.454 0.9096 1.6695 -0.4710 +40595TIP3 OH231847 9.853 8.995 2.181 0.4926 -0.2975 0.3301 +40595TIP3 H131848 9.903 8.930 2.229 -1.8907 -2.6369 -0.1107 +40595TIP3 H231849 9.820 9.055 2.248 1.4209 -0.4652 0.9517 +40596TIP3 OH231850 10.623 1.867 2.573 0.0803 0.1811 0.4070 +40596TIP3 H131851 10.576 1.806 2.517 0.8876 1.7611 -2.1405 +40596TIP3 H231852 10.557 1.900 2.633 -0.9556 -1.1419 0.0416 +40597TIP3 OH231853 8.943 10.493 0.289 -0.5997 0.1113 0.3147 +40597TIP3 H131854 8.916 10.442 0.365 -0.5415 0.7076 0.7413 +40597TIP3 H231855 9.035 10.514 0.305 -0.0971 -1.1977 -0.7333 +40598TIP3 OH231856 7.350 7.044 20.917 0.8283 0.0675 -0.3799 +40598TIP3 H131857 7.267 7.065 20.875 -0.0030 -2.0324 0.1251 +40598TIP3 H231858 7.330 7.042 21.011 1.5732 0.0950 -0.2129 +40599TIP3 OH231859 0.940 1.695 1.051 0.2500 0.4300 0.2714 +40599TIP3 H131860 1.019 1.694 0.997 -0.0663 -0.0853 -0.1953 +40599TIP3 H231861 0.868 1.690 0.988 -0.1591 0.9294 0.6895 +40600TIP3 OH231862 4.151 6.294 18.989 -0.6823 0.0249 0.0286 +40600TIP3 H131863 4.116 6.281 18.901 -0.2540 2.1571 -0.5059 +40600TIP3 H231864 4.242 6.266 18.983 -1.2077 -1.9254 0.4252 +40601TIP3 OH231865 5.536 9.184 1.375 -0.3992 0.2496 0.0456 +40601TIP3 H131866 5.476 9.258 1.365 1.2948 1.4288 -2.5609 +40601TIP3 H231867 5.606 9.217 1.431 0.9169 1.1160 -1.9981 +40602TIP3 OH231868 11.021 10.851 0.718 0.4839 0.0682 -0.6784 +40602TIP3 H131869 11.035 10.852 0.813 0.2488 1.9271 -0.6266 +40602TIP3 H231870 10.929 10.874 0.707 0.6666 0.4968 -1.3677 +40603TIP3 OH231871 3.221 9.926 22.472 0.2309 -0.1158 0.4188 +40603TIP3 H131872 3.242 9.857 22.535 2.3765 1.0219 1.0341 +40603TIP3 H231873 3.297 9.983 22.473 -1.0119 1.6591 -0.9212 +40604TIP3 OH231874 2.499 6.788 19.674 -0.3008 0.2800 -0.1430 +40604TIP3 H131875 2.540 6.705 19.650 0.4886 0.2374 1.2454 +40604TIP3 H231876 2.534 6.851 19.611 1.5487 0.1428 0.7056 +40605TIP3 OH231877 5.869 9.011 19.702 -0.0492 -0.3513 0.0520 +40605TIP3 H131878 5.785 9.003 19.746 0.4453 2.3675 1.6989 +40605TIP3 H231879 5.861 9.090 19.650 0.7469 -1.3650 -1.7033 +40606TIP3 OH231880 0.078 9.462 21.438 0.4505 0.1243 -0.3695 +40606TIP3 H131881 0.099 9.406 21.513 0.6639 -3.2258 -2.6764 +40606TIP3 H231882 0.160 9.507 21.418 1.0136 -0.6540 0.1035 +40607TIP3 OH231883 2.437 1.613 21.180 -0.0123 0.2115 -0.3288 +40607TIP3 H131884 2.460 1.521 21.194 0.6705 0.4614 0.2512 +40607TIP3 H231885 2.458 1.656 21.263 0.2880 1.0041 -0.8020 +40608TIP3 OH231886 2.209 3.218 21.448 -0.7948 -0.3609 -0.3945 +40608TIP3 H131887 2.123 3.207 21.409 -1.5411 0.4648 0.9568 +40608TIP3 H231888 2.205 3.303 21.492 0.2980 -0.8464 0.6966 +40609TIP3 OH231889 2.549 11.258 2.566 0.2466 -0.2430 -0.2391 +40609TIP3 H131890 2.456 11.280 2.566 0.3536 0.3396 -1.7248 +40609TIP3 H231891 2.587 11.313 2.497 1.6117 -0.8147 0.0140 +40610TIP3 OH231892 5.380 7.856 18.813 -0.2386 0.7410 -0.1185 +40610TIP3 H131893 5.446 7.925 18.806 0.2078 0.3772 0.3500 +40610TIP3 H231894 5.377 7.835 18.907 -1.2811 0.9921 -0.0818 +40611TIP3 OH231895 8.568 8.829 22.037 -0.1266 -0.5583 -0.9374 +40611TIP3 H131896 8.567 8.890 22.111 0.7626 0.7754 -1.9785 +40611TIP3 H231897 8.494 8.771 22.053 -0.8982 0.6760 0.2002 +40612TIP3 OH231898 7.065 5.359 0.917 -0.0197 0.0184 -0.1512 +40612TIP3 H131899 7.027 5.271 0.916 -0.4440 0.1944 -0.6714 +40612TIP3 H231900 7.156 5.347 0.943 0.0909 -0.6483 -0.8206 +40613TIP3 OH231901 1.791 6.094 21.087 0.0221 0.7431 0.1749 +40613TIP3 H131902 1.845 6.015 21.098 -2.0782 -0.7448 0.4459 +40613TIP3 H231903 1.778 6.126 21.176 0.7844 1.3684 0.0717 +40614TIP3 OH231904 4.122 5.877 18.312 -0.1006 0.4006 0.1255 +40614TIP3 H131905 4.099 5.935 18.240 0.6164 -0.2337 -0.6339 +40614TIP3 H231906 4.039 5.862 18.358 -0.0979 2.9685 1.0940 +40615TIP3 OH231907 5.193 9.217 20.738 -0.4245 -0.2667 -1.0365 +40615TIP3 H131908 5.180 9.140 20.683 -1.4707 1.9630 -4.1276 +40615TIP3 H231909 5.288 9.225 20.745 -0.2931 -1.2769 -1.4744 +40616TIP3 OH231910 5.790 7.610 19.226 0.2071 -0.3757 0.1513 +40616TIP3 H131911 5.784 7.637 19.317 0.9640 0.8608 -0.1435 +40616TIP3 H231912 5.789 7.692 19.176 -3.0026 -1.0389 -1.1855 +40617TIP3 OH231913 8.356 6.244 2.002 -0.3262 -0.1277 0.0875 +40617TIP3 H131914 8.406 6.326 2.001 -0.2399 -0.1811 0.0931 +40617TIP3 H231915 8.276 6.265 1.953 -0.5202 0.0984 0.4998 +40618TIP3 OH231916 3.199 10.720 19.402 -0.2524 -0.2024 -0.2097 +40618TIP3 H131917 3.193 10.663 19.478 1.3366 -1.2819 -0.8164 +40618TIP3 H231918 3.167 10.667 19.329 -0.9163 0.4985 -0.4421 +40619TIP3 OH231919 8.618 10.823 0.073 -0.5092 0.1690 0.1602 +40619TIP3 H131920 8.648 10.842 0.162 -1.0236 3.4288 -0.2531 +40619TIP3 H231921 8.684 10.764 0.038 0.0174 -0.7395 2.4615 +40620TIP3 OH231922 7.586 10.222 19.317 0.4130 -0.2833 0.4299 +40620TIP3 H131923 7.668 10.266 19.296 0.1793 -0.2245 -0.4126 +40620TIP3 H231924 7.611 10.150 19.375 0.8082 0.8543 1.6876 +40621TIP3 OH231925 3.805 7.010 2.747 0.2502 0.0706 0.0419 +40621TIP3 H131926 3.826 7.100 2.771 0.9667 -0.1392 0.2272 +40621TIP3 H231927 3.749 6.979 2.818 -1.7584 1.0065 -1.0301 +40622TIP3 OH231928 1.472 10.684 2.775 -0.3783 -0.2648 -0.3958 +40622TIP3 H131929 1.442 10.772 2.798 0.8183 0.0797 -0.0315 +40622TIP3 H231930 1.449 10.630 2.851 -1.1664 -0.2799 -0.6439 +40623TIP3 OH231931 8.338 0.258 22.217 -0.3255 -0.2360 0.2747 +40623TIP3 H131932 8.366 0.205 22.142 -1.2901 -1.7267 0.9157 +40623TIP3 H231933 8.272 0.317 22.180 1.4524 1.2732 -0.6460 +40624TIP3 OH231934 5.159 1.971 1.456 -0.1435 -0.1485 0.2531 +40624TIP3 H131935 5.089 2.033 1.477 1.1308 0.8748 1.8093 +40624TIP3 H231936 5.181 1.989 1.364 0.9408 2.6189 0.9425 +40625TIP3 OH231937 4.558 10.008 18.080 -0.2537 0.6080 -0.1275 +40625TIP3 H131938 4.474 9.982 18.118 -1.0865 -2.1195 -3.3287 +40625TIP3 H231939 4.611 9.928 18.081 1.0830 1.4308 -1.0599 +40626TIP3 OH231940 7.831 9.209 19.689 -0.4368 0.5027 -0.0378 +40626TIP3 H131941 7.900 9.142 19.690 0.9335 1.8268 -0.8863 +40626TIP3 H231942 7.819 9.233 19.780 2.4917 2.3892 -0.0333 +40627TIP3 OH231943 10.927 6.222 18.766 0.3500 0.5855 0.1954 +40627TIP3 H131944 10.974 6.284 18.822 0.7624 -0.2059 0.7251 +40627TIP3 H231945 10.996 6.176 18.718 0.2054 -1.1866 1.5953 +40628TIP3 OH231946 3.171 8.967 20.313 -0.3930 0.1925 0.3663 +40628TIP3 H131947 3.162 9.038 20.376 1.6366 0.7933 0.0238 +40628TIP3 H231948 3.173 9.010 20.228 -0.3574 -0.3866 0.0710 +40629TIP3 OH231949 6.007 10.213 22.423 -0.1546 0.2657 0.2487 +40629TIP3 H131950 6.080 10.155 22.441 -0.0325 0.4738 0.4395 +40629TIP3 H231951 5.930 10.167 22.458 -0.3784 -0.7043 -1.4103 +40630TIP3 OH231952 5.530 9.642 1.010 -0.0464 -0.0534 -0.1126 +40630TIP3 H131953 5.567 9.682 1.089 0.7631 1.6495 -1.2691 +40630TIP3 H231954 5.597 9.580 0.982 0.3626 0.4433 -0.2652 +40631TIP3 OH231955 0.097 7.612 1.570 0.7183 0.5754 0.3146 +40631TIP3 H131956 0.086 7.636 1.478 0.7202 -1.1959 -0.1854 +40631TIP3 H231957 0.180 7.651 1.595 0.3112 1.7943 -0.1794 +40632TIP3 OH231958 4.031 9.789 21.438 -0.0364 -0.2449 -0.1826 +40632TIP3 H131959 3.936 9.797 21.443 0.0571 0.3528 1.2499 +40632TIP3 H231960 4.047 9.727 21.367 -1.4810 -0.2133 -0.5583 +40633TIP3 OH231961 9.929 6.314 2.839 0.0494 -0.5674 -0.0136 +40633TIP3 H131962 9.911 6.263 2.760 -0.1643 -0.2121 -0.1961 +40633TIP3 H231963 10.001 6.268 2.881 0.6576 -0.3448 -0.7918 +40634TIP3 OH231964 4.525 10.763 20.770 0.2800 0.4886 -0.4842 +40634TIP3 H131965 4.545 10.763 20.677 -0.0799 -0.4508 -0.5668 +40634TIP3 H231966 4.610 10.755 20.813 0.4938 1.4281 -0.7080 +40635TIP3 OH231967 5.256 8.579 20.606 -0.8948 -0.3457 -0.2223 +40635TIP3 H131968 5.259 8.668 20.572 -1.4598 -0.7904 -1.4631 +40635TIP3 H231969 5.316 8.530 20.550 -1.2655 -0.9338 -0.1076 +40636TIP3 OH231970 3.574 2.327 2.878 -0.5004 -0.1705 -0.0431 +40636TIP3 H131971 3.606 2.377 2.953 -1.2706 -1.8667 1.4998 +40636TIP3 H231972 3.614 2.369 2.802 -1.3310 2.9157 1.0908 +40637TIP3 OH231973 0.457 0.210 1.329 -0.1538 -0.3140 -0.0619 +40637TIP3 H131974 0.381 0.223 1.272 -0.1181 0.0998 -0.0245 +40637TIP3 H231975 0.430 0.245 1.414 -0.2678 -1.0920 0.2227 +40638TIP3 OH231976 5.750 11.028 1.528 -0.3398 0.2427 -0.2363 +40638TIP3 H131977 5.692 11.078 1.586 0.4685 0.7324 0.1641 +40638TIP3 H231978 5.694 11.002 1.455 -0.6652 2.1882 -0.7285 +40639TIP3 OH231979 2.458 11.103 19.448 -0.3507 0.4190 0.2789 +40639TIP3 H131980 2.428 11.194 19.441 1.1164 0.8809 -0.1861 +40639TIP3 H231981 2.517 11.091 19.374 -0.6393 -0.9726 0.2527 +40640TIP3 OH231982 7.203 0.843 19.697 0.4583 0.2078 0.1066 +40640TIP3 H131983 7.204 0.938 19.707 -1.3636 0.3387 -0.5660 +40640TIP3 H231984 7.270 0.825 19.630 -1.4492 1.4133 -2.2719 +40641TIP3 OH231985 7.775 3.499 0.535 0.1161 0.2056 0.0906 +40641TIP3 H131986 7.744 3.411 0.558 -0.9486 1.0602 2.2737 +40641TIP3 H231987 7.870 3.494 0.543 0.1364 -0.9368 -0.6391 +40642TIP3 OH231988 3.783 2.914 0.904 -0.1196 -0.0793 -0.0899 +40642TIP3 H131989 3.746 2.879 0.985 1.1126 -2.3261 -0.4263 +40642TIP3 H231990 3.857 2.968 0.933 0.0361 -0.5046 0.3143 +40643TIP3 OH231991 4.361 7.054 21.539 -0.4639 1.1151 0.0285 +40643TIP3 H131992 4.392 7.134 21.497 0.1509 0.8944 0.0542 +40643TIP3 H231993 4.344 6.994 21.466 3.2308 -0.2498 0.0709 +40644TIP3 OH231994 10.425 10.883 0.716 -0.1524 -0.1346 -0.8377 +40644TIP3 H131995 10.377 10.801 0.707 0.1939 -0.3502 -0.7422 +40644TIP3 H231996 10.492 10.865 0.782 -1.9483 1.0876 1.4734 +40645TIP3 OH231997 3.410 7.412 3.755 0.3820 -0.2764 -0.3273 +40645TIP3 H131998 3.432 7.390 3.664 0.7480 -0.4337 -0.2026 +40645TIP3 H231999 3.400 7.508 3.754 0.3359 -0.2827 -0.5424 +40646TIP3 OH232000 4.870 9.136 1.781 -0.0174 -0.3193 0.0336 +40646TIP3 H132001 4.787 9.088 1.783 -0.2810 0.1369 1.1559 +40646TIP3 H232002 4.927 9.085 1.724 -1.1270 -0.5448 -0.8999 +40647TIP3 OH232003 1.537 6.823 20.091 -0.7587 0.4755 0.4532 +40647TIP3 H132004 1.612 6.865 20.050 -1.8768 2.0532 -0.0599 +40647TIP3 H232005 1.575 6.754 20.146 0.8903 -0.3754 -1.6311 +40648TIP3 OH232006 0.168 11.182 0.353 -0.3108 0.2363 0.2561 +40648TIP3 H132007 0.191 11.146 0.268 -0.9158 1.8733 -0.6406 +40648TIP3 H232008 0.151 11.106 0.408 0.4340 -0.8536 -0.9702 +40649TIP3 OH232009 3.683 9.788 2.196 0.2409 -0.0680 -0.6940 +40649TIP3 H132010 3.679 9.842 2.117 -0.2130 -1.3902 -1.6129 +40649TIP3 H232011 3.591 9.775 2.221 0.3786 0.2513 -0.0111 +40650TIP3 OH232012 2.177 0.354 3.070 0.4200 -0.4078 -0.0999 +40650TIP3 H132013 2.181 0.263 3.041 0.4402 -0.0848 -1.1572 +40650TIP3 H232014 2.128 0.351 3.152 -0.7509 -1.2200 -0.7999 +40651TIP3 OH232015 6.730 5.816 22.272 -0.2855 0.1333 0.2657 +40651TIP3 H132016 6.697 5.734 22.237 -1.1360 0.1828 0.9071 +40651TIP3 H232017 6.688 5.884 22.220 3.5362 0.2985 -3.1594 +40652TIP3 OH232018 3.197 8.392 0.238 0.3434 -0.3111 0.0873 +40652TIP3 H132019 3.276 8.349 0.272 0.3758 -1.1408 -0.9813 +40652TIP3 H232020 3.231 8.464 0.185 0.4197 -1.0430 -0.8755 +40653TIP3 OH232021 9.834 1.652 20.619 -0.0730 -0.3310 -0.5466 +40653TIP3 H132022 9.855 1.575 20.671 0.4887 0.6244 0.6792 +40653TIP3 H232023 9.909 1.661 20.560 -0.4242 -1.0571 -1.1243 +40654TIP3 OH232024 2.861 0.214 22.177 0.0378 -0.0873 0.7838 +40654TIP3 H132025 2.830 0.155 22.247 0.0714 -1.9556 -0.6961 +40654TIP3 H232026 2.951 0.187 22.161 0.6668 1.5965 1.2517 +40655TIP3 OH232027 9.655 2.724 21.564 -0.9843 -0.7195 0.0070 +40655TIP3 H132028 9.649 2.814 21.597 -0.2397 -1.5842 2.7861 +40655TIP3 H232029 9.570 2.685 21.585 -0.2979 -1.4514 1.5732 +40656TIP3 OH232030 8.278 11.210 0.526 -0.1746 0.0446 -0.2316 +40656TIP3 H132031 8.188 11.217 0.492 -1.7042 -0.7108 3.2169 +40656TIP3 H232032 8.301 11.118 0.514 -0.4720 -0.0892 0.2046 +40657TIP3 OH232033 11.154 11.369 0.304 -0.2052 0.0279 0.2590 +40657TIP3 H132034 11.229 11.394 0.250 0.6925 -2.3862 0.2933 +40657TIP3 H232035 11.191 11.344 0.388 -1.4975 2.6710 1.7419 +40658TIP3 OH232036 6.661 7.100 21.507 0.3208 -0.2494 0.8869 +40658TIP3 H132037 6.610 7.154 21.568 -0.0296 -0.3688 0.7006 +40658TIP3 H232038 6.679 7.019 21.556 1.2234 0.1995 1.3236 +40659TIP3 OH232039 4.874 8.326 21.488 -0.2991 -0.0645 -0.8356 +40659TIP3 H132040 4.873 8.364 21.576 0.1441 0.4974 -1.0658 +40659TIP3 H232041 4.900 8.235 21.501 0.2248 0.1387 -0.4239 +40660TIP3 OH232042 7.919 2.558 3.254 0.4239 -0.1090 0.1942 +40660TIP3 H132043 7.922 2.641 3.300 -0.9596 -0.1015 0.3015 +40660TIP3 H232044 7.896 2.581 3.164 1.9240 -0.2309 -0.2535 +40661TIP3 OH232045 11.462 3.770 19.383 -0.2401 -0.2105 0.7138 +40661TIP3 H132046 11.388 3.796 19.439 0.6122 0.2362 1.6815 +40661TIP3 H232047 11.474 3.677 19.401 -1.0496 -0.4774 -0.0504 +40662TIP3 OH232048 10.945 7.345 19.783 0.0437 -0.4407 -0.5940 +40662TIP3 H132049 11.024 7.399 19.785 -0.2028 -0.0530 -1.0761 +40662TIP3 H232050 10.977 7.256 19.798 0.5754 -0.2889 -0.7753 +40663TIP3 OH232051 2.009 9.360 0.151 0.1269 -0.1447 0.3231 +40663TIP3 H132052 1.967 9.298 0.211 0.8635 -1.6575 -0.6550 +40663TIP3 H232053 2.019 9.440 0.202 -1.1260 -0.7234 1.5459 +40664TIP3 OH232054 1.932 7.615 21.886 0.0057 0.0396 -0.6009 +40664TIP3 H132055 1.891 7.668 21.954 -1.5414 -1.6215 -0.1683 +40664TIP3 H232056 1.863 7.557 21.856 1.8434 -2.5025 -0.2687 +40665TIP3 OH232057 8.887 6.701 19.295 0.2089 0.0077 -0.0475 +40665TIP3 H132058 8.864 6.609 19.283 0.4177 -0.0960 0.3055 +40665TIP3 H232059 8.850 6.723 19.381 0.4815 0.1435 0.0353 +40666TIP3 OH232060 9.874 9.399 18.824 0.6564 -0.4595 0.2443 +40666TIP3 H132061 9.950 9.423 18.878 0.3169 0.7286 0.2310 +40666TIP3 H232062 9.887 9.447 18.742 -0.6880 0.7556 0.6952 +40667TIP3 OH232063 5.244 1.048 20.459 0.3167 0.9341 -0.0433 +40667TIP3 H132064 5.263 1.015 20.371 -2.2612 0.4384 -0.4945 +40667TIP3 H232065 5.324 1.094 20.485 2.0260 -0.9483 -1.6386 +40668TIP3 OH232066 7.380 10.831 1.184 0.7137 -0.2176 -0.4025 +40668TIP3 H132067 7.427 10.782 1.251 -0.2236 -0.0629 0.3977 +40668TIP3 H232068 7.420 10.918 1.185 0.7393 -0.2310 -0.0668 +40669TIP3 OH232069 6.801 4.317 1.210 0.1486 0.8383 0.3149 +40669TIP3 H132070 6.734 4.349 1.270 -0.9891 -2.5084 1.0285 +40669TIP3 H232071 6.776 4.353 1.125 0.4689 3.7739 1.3620 +40670TIP3 OH232072 5.875 10.100 20.937 -0.2848 0.4524 -0.2788 +40670TIP3 H132073 5.837 10.015 20.959 2.1671 -0.5449 0.4225 +40670TIP3 H232074 5.817 10.136 20.870 -0.5162 -2.4987 -1.7860 +40671TIP3 OH232075 9.204 7.460 21.372 -0.1229 -0.4247 -0.3702 +40671TIP3 H132076 9.267 7.526 21.402 -0.4494 0.0225 -0.6494 +40671TIP3 H232077 9.243 7.377 21.398 -0.1671 -0.0751 0.8576 +40672TIP3 OH232078 8.812 10.258 20.989 0.3550 -0.6056 0.5950 +40672TIP3 H132079 8.885 10.289 21.042 -1.0983 -0.0618 2.3685 +40672TIP3 H232080 8.760 10.337 20.971 -0.5955 -1.1915 0.6738 +40673TIP3 OH232081 7.967 9.220 0.835 0.0010 -0.1255 0.0668 +40673TIP3 H132082 7.884 9.175 0.818 1.4373 -2.7487 -0.6201 +40673TIP3 H232083 7.976 9.220 0.930 -0.9025 0.4732 0.1633 +40674TIP3 OH232084 2.388 5.807 3.170 0.2938 0.1736 -0.0823 +40674TIP3 H132085 2.360 5.735 3.113 -1.7537 1.2595 -0.5405 +40674TIP3 H232086 2.449 5.766 3.232 3.0157 -0.9893 -3.2052 +40675TIP3 OH232087 3.192 4.841 1.973 0.1622 0.0367 -0.1047 +40675TIP3 H132088 3.224 4.769 1.919 0.4744 0.5170 -0.5817 +40675TIP3 H232089 3.119 4.878 1.923 0.2406 0.2764 -0.0451 +40676TIP3 OH232090 7.289 5.302 19.465 -0.0411 0.4164 -0.3328 +40676TIP3 H132091 7.305 5.333 19.554 -0.0551 1.0029 -0.5324 +40676TIP3 H232092 7.337 5.219 19.460 1.3813 1.2125 -0.3221 +40677TIP3 OH232093 9.620 8.110 20.457 -0.7053 0.3979 0.1449 +40677TIP3 H132094 9.708 8.072 20.454 -1.3313 -1.1092 -0.1856 +40677TIP3 H232095 9.563 8.036 20.480 -1.8795 1.3701 0.4872 +40678TIP3 OH232096 9.586 9.004 3.751 0.2999 -0.2544 0.1415 +40678TIP3 H132097 9.522 9.073 3.762 0.5881 -0.2197 1.9327 +40678TIP3 H232098 9.668 9.049 3.729 -0.1498 -0.2762 -1.7582 +40679TIP3 OH232099 10.862 6.532 22.183 0.5038 -0.1019 -0.3335 +40679TIP3 H132100 10.870 6.624 22.205 0.1816 -0.2071 0.2516 +40679TIP3 H232101 10.780 6.525 22.134 0.1689 -0.1795 0.2287 +40680TIP3 OH232102 10.990 9.527 1.169 0.3165 0.0011 -0.1444 +40680TIP3 H132103 11.080 9.557 1.163 0.6447 -0.8534 0.4057 +40680TIP3 H232104 10.941 9.603 1.200 0.5695 0.9393 -1.9385 +40681TIP3 OH232105 7.395 1.190 20.338 -0.1061 0.1809 0.2360 +40681TIP3 H132106 7.338 1.205 20.263 -0.9346 0.9115 0.9955 +40681TIP3 H232107 7.462 1.129 20.306 -1.2591 -0.6342 -0.6882 +40682TIP3 OH232108 8.802 6.431 21.617 0.3046 -0.5303 0.0833 +40682TIP3 H132109 8.888 6.391 21.630 0.8809 0.8217 0.6482 +40682TIP3 H232110 8.788 6.484 21.695 -0.3039 0.5374 -0.7108 +40683TIP3 OH232111 4.406 9.476 22.096 0.1595 0.3965 0.0586 +40683TIP3 H132112 4.405 9.569 22.076 0.3358 0.1547 -1.1168 +40683TIP3 H232113 4.314 9.449 22.094 0.1630 0.4090 -0.2716 +40684TIP3 OH232114 8.420 8.501 21.907 0.2088 0.4845 0.6652 +40684TIP3 H132115 8.515 8.486 21.908 0.6578 2.9417 0.9497 +40684TIP3 H232116 8.386 8.432 21.850 2.4713 1.0572 -1.5833 +40685TIP3 OH232117 6.988 10.190 21.726 -0.2415 -0.2201 0.7362 +40685TIP3 H132118 6.952 10.135 21.795 -0.9246 -2.9947 -1.6341 +40685TIP3 H232119 7.081 10.168 21.723 -0.3880 -0.7918 0.2139 +40686TIP3 OH232120 6.166 9.367 18.278 0.1287 -0.0983 -0.9322 +40686TIP3 H132121 6.202 9.429 18.342 -0.6785 0.9022 -1.4348 +40686TIP3 H232122 6.081 9.341 18.314 -0.0579 -0.0030 -1.2986 +40687TIP3 OH232123 0.463 2.503 19.869 0.1017 -0.6570 1.1027 +40687TIP3 H132124 0.380 2.487 19.825 1.0203 -1.8478 -0.2556 +40687TIP3 H232125 0.456 2.454 19.952 -0.0277 -1.9232 0.3668 +40688TIP3 OH232126 9.230 6.370 21.574 -0.3386 0.0475 0.0620 +40688TIP3 H132127 9.213 6.435 21.641 -2.9999 -1.0406 0.5509 +40688TIP3 H232128 9.276 6.299 21.620 1.2833 0.9133 -0.1649 +40689TIP3 OH232129 2.976 9.739 22.169 0.4521 -0.3623 -0.2079 +40689TIP3 H132130 3.002 9.824 22.133 -0.0344 0.3729 1.0961 +40689TIP3 H232131 2.974 9.753 22.264 -0.2742 -1.6630 -0.0053 +40690TIP3 OH232132 7.250 11.323 21.115 -0.2358 0.4103 -0.1590 +40690TIP3 H132133 7.205 11.289 21.193 0.1102 1.7460 0.6409 +40690TIP3 H232134 7.229 11.416 21.114 0.6491 0.6130 -1.0547 +40691TIP3 OH232135 6.524 -0.002 1.860 0.4967 0.1483 0.5288 +40691TIP3 H132136 6.618 0.016 1.861 1.0844 -2.3964 -0.2712 +40691TIP3 H232137 6.490 0.054 1.790 1.6513 0.1883 -0.0331 +40692TIP3 OH232138 8.358 3.706 20.433 -0.3467 0.2670 -0.1438 +40692TIP3 H132139 8.444 3.746 20.441 0.3354 -1.3111 0.8882 +40692TIP3 H232140 8.304 3.754 20.496 0.2228 0.1336 0.4562 +40693TIP3 OH232141 7.885 5.848 19.382 0.2145 0.4615 -0.7257 +40693TIP3 H132142 7.917 5.851 19.472 -2.2541 0.7304 0.2473 +40693TIP3 H232143 7.846 5.934 19.368 -0.3188 0.0823 -1.6786 +40694TIP3 OH232144 3.901 8.726 1.357 0.5762 -0.3486 0.0355 +40694TIP3 H132145 3.954 8.776 1.419 1.0530 -0.4027 -0.3272 +40694TIP3 H232146 3.922 8.762 1.271 -0.6200 0.2112 -0.0526 +40695TIP3 OH232147 8.457 9.570 18.389 0.6149 0.4187 -0.3241 +40695TIP3 H132148 8.510 9.649 18.405 2.1745 -0.6293 -0.1664 +40695TIP3 H232149 8.394 9.569 18.462 1.5546 0.7211 0.5135 +40696TIP3 OH232150 3.983 9.198 21.446 0.0258 -0.1252 0.6074 +40696TIP3 H132151 3.908 9.240 21.486 -0.8643 0.6103 -1.6748 +40696TIP3 H232152 4.005 9.254 21.371 1.1613 -1.7474 -0.3340 +40697TIP3 OH232153 3.275 8.961 0.254 -0.0969 -0.3369 -0.0699 +40697TIP3 H132154 3.212 8.917 0.198 0.0181 -0.0746 -0.4059 +40697TIP3 H232155 3.259 9.054 0.241 -0.7523 -0.2675 1.1053 +40698TIP3 OH232156 5.319 0.715 22.351 -0.4539 -0.1811 -0.7896 +40698TIP3 H132157 5.333 0.630 22.310 0.6385 0.4737 -1.8609 +40698TIP3 H232158 5.327 0.778 22.280 0.0699 0.9106 0.1894 +40699TIP3 OH232159 5.828 4.223 19.934 -0.1823 -0.5013 0.0152 +40699TIP3 H132160 5.834 4.259 19.846 -0.9655 0.9817 0.5332 +40699TIP3 H232161 5.784 4.291 19.985 -0.8141 -1.8040 1.2849 +40700TIP3 OH232162 4.841 10.571 18.275 -0.6992 0.5985 0.1898 +40700TIP3 H132163 4.865 10.653 18.233 -0.2174 0.0035 -0.7424 +40700TIP3 H232164 4.780 10.596 18.344 -1.0212 1.6743 -0.4660 +40701TIP3 OH232165 2.629 5.452 0.387 -0.6571 -0.4139 0.3019 +40701TIP3 H132166 2.696 5.459 0.456 -1.7686 0.2024 1.3619 +40701TIP3 H232167 2.667 5.498 0.312 -0.1752 0.5858 1.1296 +40702TIP3 OH232168 10.286 10.803 3.070 -0.0992 0.2788 0.2504 +40702TIP3 H132169 10.225 10.828 3.001 -2.4628 -1.5763 1.5276 +40702TIP3 H232170 10.338 10.732 3.032 -1.4995 -0.8432 0.3434 +40703TIP3 OH232171 8.890 8.777 0.475 -0.2671 0.5115 0.0532 +40703TIP3 H132172 8.912 8.846 0.537 0.3699 0.7874 -0.4700 +40703TIP3 H232173 8.802 8.748 0.501 -0.1664 0.8886 0.8339 +40704TIP3 OH232174 7.826 6.164 21.134 -0.0364 -0.6244 -0.2527 +40704TIP3 H132175 7.884 6.207 21.196 2.0498 1.1477 -3.1619 +40704TIP3 H232176 7.747 6.218 21.134 -0.4062 -1.1168 1.3574 +40705TIP3 OH232177 10.704 6.871 3.279 -0.5646 0.1809 -0.3662 +40705TIP3 H132178 10.711 6.831 3.365 -0.6424 -0.9782 -0.8681 +40705TIP3 H232179 10.610 6.882 3.265 -0.5040 2.0020 0.3818 +40706TIP3 OH232180 4.953 5.557 2.967 0.2268 0.1048 0.2688 +40706TIP3 H132181 4.978 5.574 3.057 3.0767 -0.4232 -0.3383 +40706TIP3 H232182 4.945 5.462 2.961 -0.0507 0.1428 -0.0054 +40707TIP3 OH232183 0.182 5.585 21.294 0.4126 -0.0308 0.6261 +40707TIP3 H132184 0.126 5.630 21.357 -0.0230 -0.2721 0.4134 +40707TIP3 H232185 0.262 5.565 21.343 0.1469 -0.0575 1.0507 +40708TIP3 OH232186 5.834 0.298 22.477 -0.2586 0.3858 -0.0672 +40708TIP3 H132187 5.926 0.282 22.459 -0.4862 0.1837 -1.1278 +40708TIP3 H232188 5.809 0.230 22.538 0.4207 0.7629 0.6453 +40709TIP3 OH232189 6.979 7.459 2.076 -0.4335 -0.1093 -0.2944 +40709TIP3 H132190 7.023 7.377 2.095 0.4360 0.2975 -0.5201 +40709TIP3 H232191 7.025 7.524 2.130 -1.2590 0.2011 0.0613 +40710TIP3 OH232192 8.712 0.996 1.493 -0.2409 0.2482 0.3746 +40710TIP3 H132193 8.699 0.902 1.506 -1.1642 0.3542 0.2498 +40710TIP3 H232194 8.767 1.002 1.415 -1.5512 -0.1484 -0.6107 +40711TIP3 OH232195 8.425 3.030 21.700 0.0750 0.4762 0.1947 +40711TIP3 H132196 8.478 3.050 21.622 0.4015 -1.8394 -0.2783 +40711TIP3 H232197 8.360 2.968 21.668 -0.4858 0.3355 1.5591 +40712TIP3 OH232198 4.003 7.082 19.989 -0.2874 -0.4509 -0.5422 +40712TIP3 H132199 4.099 7.087 19.990 -0.2075 -1.4872 0.7887 +40712TIP3 H232200 3.976 7.153 19.932 1.2904 -0.3889 -1.2725 +40713TIP3 OH232201 3.621 10.884 22.079 0.2042 0.7449 0.2732 +40713TIP3 H132202 3.628 10.863 22.172 -0.4180 -0.3498 0.0830 +40713TIP3 H232203 3.630 10.979 22.076 -1.4038 1.0043 1.6382 +40714TIP3 OH232204 5.816 2.549 0.491 -0.2024 -0.5591 0.2134 +40714TIP3 H132205 5.732 2.503 0.504 0.8270 -1.6940 4.8088 +40714TIP3 H232206 5.882 2.482 0.505 1.3607 1.3767 3.2153 +40715TIP3 OH232207 1.043 2.755 2.000 -0.6968 0.3253 0.1393 +40715TIP3 H132208 1.013 2.667 1.976 -0.3684 0.3134 -0.2483 +40715TIP3 H232209 0.964 2.802 2.025 -0.7755 -0.3299 1.1727 +40716TIP3 OH232210 7.576 4.891 20.251 0.0478 -0.1926 0.0644 +40716TIP3 H132211 7.507 4.868 20.189 -0.4203 2.1627 -0.3601 +40716TIP3 H232212 7.657 4.857 20.212 -0.7944 -3.3426 0.7523 +40717TIP3 OH232213 6.622 9.548 20.510 0.2411 0.0638 -0.6343 +40717TIP3 H132214 6.649 9.524 20.599 -0.2334 0.7842 -0.2892 +40717TIP3 H232215 6.594 9.639 20.517 0.5799 0.2512 -1.6145 +40718TIP3 OH232216 10.232 3.587 20.557 -0.1647 -0.3990 -0.2386 +40718TIP3 H132217 10.254 3.623 20.470 -0.8846 -0.5817 -0.5009 +40718TIP3 H232218 10.176 3.512 20.538 -0.0267 -0.6596 0.3799 +40719TIP3 OH232219 7.570 0.420 19.718 -0.0319 0.4271 -0.2795 +40719TIP3 H132220 7.613 0.379 19.793 2.2795 3.6841 0.4292 +40719TIP3 H232221 7.610 0.380 19.642 1.3670 0.5515 0.3544 +40720TIP3 OH232222 10.216 1.084 20.815 -0.1273 0.3636 -0.0824 +40720TIP3 H132223 10.195 1.141 20.741 -0.3925 0.6606 0.2182 +40720TIP3 H232224 10.299 1.118 20.849 0.6512 -0.5493 -1.0115 +40721TIP3 OH232225 6.970 1.570 20.879 0.3032 0.2029 0.3012 +40721TIP3 H132226 7.020 1.649 20.901 -0.1602 0.4175 0.6326 +40721TIP3 H232227 7.031 1.515 20.831 1.5358 -0.4930 2.5191 +40722TIP3 OH232228 7.478 9.727 19.562 0.1194 0.5003 0.6539 +40722TIP3 H132229 7.553 9.699 19.616 0.5701 1.7082 0.6837 +40722TIP3 H232230 7.402 9.715 19.619 0.3735 -0.0050 0.8948 +40723TIP3 OH232231 7.139 2.072 20.522 -0.0741 0.3945 0.0594 +40723TIP3 H132232 7.156 2.049 20.430 0.1630 -1.8130 0.6207 +40723TIP3 H232233 7.225 2.068 20.564 -0.0762 2.0289 0.3017 +40724TIP3 OH232234 8.701 2.413 20.780 -0.3491 0.3170 -0.0654 +40724TIP3 H132235 8.761 2.487 20.770 -0.6345 0.5531 -0.0644 +40724TIP3 H232236 8.709 2.388 20.872 -0.4716 0.5409 0.0075 +40725TIP3 OH232237 4.601 1.274 0.671 -0.3067 0.0538 -0.3412 +40725TIP3 H132238 4.606 1.355 0.620 -1.4491 1.2524 1.3191 +40725TIP3 H232239 4.533 1.222 0.627 -0.3124 0.4594 -0.8257 +40726TIP3 OH232240 8.500 9.998 21.192 0.0041 0.0953 -0.3296 +40726TIP3 H132241 8.560 10.065 21.161 0.3513 -0.3398 -0.6149 +40726TIP3 H232242 8.556 9.924 21.215 -0.2096 0.4748 1.5862 +40727TIP3 OH232243 10.104 1.038 19.579 -0.2722 -0.1550 -0.1715 +40727TIP3 H132244 10.040 1.056 19.510 1.6347 -1.0700 -2.3374 +40727TIP3 H232245 10.105 1.117 19.633 -0.5660 1.3727 -2.2800 +40728TIP3 OH232246 7.016 0.199 3.283 -0.4308 -0.0599 0.0385 +40728TIP3 H132247 7.058 0.211 3.368 -0.4728 -0.3669 0.1060 +40728TIP3 H232248 6.985 0.108 3.285 -1.5485 0.3071 0.1911 +40729TIP3 OH232249 10.117 5.399 20.965 -0.0326 0.0166 0.1252 +40729TIP3 H132250 10.045 5.406 20.903 -0.2107 1.1310 0.4396 +40729TIP3 H232251 10.163 5.482 20.958 0.4287 -0.1611 0.9066 +40730TIP3 OH232252 3.498 0.690 20.197 0.2208 0.4829 0.4119 +40730TIP3 H132253 3.494 0.710 20.291 0.3968 1.5469 0.1993 +40730TIP3 H232254 3.557 0.756 20.161 0.8387 -0.4546 -0.3185 +40731TIP3 OH232255 1.056 11.385 1.143 0.1879 0.2994 -0.5146 +40731TIP3 H132256 0.987 11.321 1.162 -0.9915 1.4454 -0.8187 +40731TIP3 H232257 1.045 11.453 1.208 0.6287 0.8075 -0.9600 +40732TIP3 OH232258 2.755 7.876 0.929 -0.3758 -0.2181 0.3326 +40732TIP3 H132259 2.720 7.958 0.964 2.6768 0.5392 1.9117 +40732TIP3 H232260 2.823 7.903 0.867 1.4609 -1.4643 1.7013 +40733TIP3 OH232261 8.191 8.539 19.479 -0.5499 0.5653 0.1334 +40733TIP3 H132262 8.190 8.599 19.404 1.3412 0.1455 -0.2724 +40733TIP3 H232263 8.144 8.462 19.448 0.4689 0.2770 -0.7558 +40734TIP3 OH232264 8.589 6.787 21.851 -0.2644 -0.4522 0.2273 +40734TIP3 H132265 8.588 6.852 21.921 0.4467 -0.6896 0.4642 +40734TIP3 H232266 8.554 6.834 21.775 -1.0797 -0.2083 0.7481 +40735TIP3 OH232267 1.092 2.186 2.102 0.3569 0.2096 0.3436 +40735TIP3 H132268 1.082 2.092 2.115 -1.0812 0.2706 -0.2083 +40735TIP3 H232269 1.031 2.226 2.164 1.4027 0.8296 1.0247 +40736TIP3 OH232270 6.480 4.035 20.283 0.9959 0.4904 -0.2992 +40736TIP3 H132271 6.454 3.943 20.289 2.9184 -0.1602 -1.2651 +40736TIP3 H232272 6.434 4.068 20.206 1.0606 0.0735 -0.5182 +40737TIP3 OH232273 6.465 4.818 22.131 -0.2163 -0.7530 0.2739 +40737TIP3 H132274 6.414 4.881 22.079 -0.3776 -0.5356 0.6887 +40737TIP3 H232275 6.439 4.836 22.221 -0.7159 -1.8053 0.3618 +40738TIP3 OH232276 10.734 7.171 18.493 -0.0672 -0.3454 0.5285 +40738TIP3 H132277 10.647 7.183 18.531 -1.5538 -0.2274 -2.6194 +40738TIP3 H232278 10.772 7.259 18.495 0.4021 -0.5284 2.6271 +40739TIP3 OH232279 6.077 6.447 2.731 0.0913 -0.4777 0.1801 +40739TIP3 H132280 6.031 6.494 2.661 -0.1311 -0.6921 0.1807 +40739TIP3 H232281 6.169 6.446 2.703 0.3230 1.0580 0.7817 +40740TIP3 OH232282 5.200 0.583 21.607 0.3041 0.2743 -0.4870 +40740TIP3 H132283 5.110 0.611 21.592 0.0547 -1.2852 -2.4224 +40740TIP3 H232284 5.227 0.628 21.687 -1.5781 2.1705 -0.8277 +40741TIP3 OH232285 3.101 10.647 0.453 -0.3312 -0.2530 0.0824 +40741TIP3 H132286 3.071 10.732 0.420 3.0537 0.6239 -1.1280 +40741TIP3 H232287 3.064 10.583 0.393 -1.8884 0.4080 0.2647 +40742TIP3 OH232288 2.576 6.995 21.067 -0.3976 0.1532 -0.2377 +40742TIP3 H132289 2.537 6.977 21.153 -1.2366 -0.2611 -0.6911 +40742TIP3 H232290 2.633 6.920 21.050 -0.1904 0.2610 -0.0291 +40743TIP3 OH232291 8.664 10.919 2.867 0.6111 0.0252 0.1368 +40743TIP3 H132292 8.716 10.847 2.904 1.1399 0.9279 1.2306 +40743TIP3 H232293 8.656 10.981 2.940 -1.8402 0.0157 -0.0592 +40744TIP3 OH232294 6.392 1.298 20.244 0.0474 -0.2588 -0.7350 +40744TIP3 H132295 6.477 1.273 20.209 -0.1181 0.7166 -1.9086 +40744TIP3 H232296 6.399 1.284 20.339 2.2929 1.8925 -0.4968 +40745TIP3 OH232297 7.672 1.897 19.797 0.0586 0.1120 1.2114 +40745TIP3 H132298 7.590 1.942 19.777 0.5003 0.8819 1.0763 +40745TIP3 H232299 7.704 1.866 19.712 0.5499 0.9641 1.0675 +40746TIP3 OH232300 2.168 1.438 18.990 -0.3589 -0.0568 -0.5227 +40746TIP3 H132301 2.254 1.480 18.985 0.2629 -1.1197 0.8214 +40746TIP3 H232302 2.124 1.481 19.064 -0.4474 -0.4699 -0.3345 +40747TIP3 OH232303 2.595 8.103 3.186 0.4730 -0.4294 0.4367 +40747TIP3 H132304 2.635 8.174 3.135 -1.9967 0.3643 -0.5292 +40747TIP3 H232305 2.544 8.054 3.122 0.7480 -2.0635 1.4229 +40748TIP3 OH232306 6.962 0.703 20.539 -0.2617 0.9201 0.2888 +40748TIP3 H132307 7.048 0.742 20.552 0.0199 -0.0045 1.3884 +40748TIP3 H232308 6.951 0.643 20.613 -1.9582 1.2063 0.3253 +40749TIP3 OH232309 8.333 8.085 0.523 0.0324 0.3529 -0.1700 +40749TIP3 H132310 8.427 8.102 0.518 -0.1541 1.1709 -1.2865 +40749TIP3 H232311 8.321 8.001 0.479 0.1407 0.6907 -0.8557 +40750TIP3 OH232312 9.544 4.045 21.311 0.2942 0.3079 0.0461 +40750TIP3 H132313 9.627 4.046 21.263 0.1105 0.2716 -0.2699 +40750TIP3 H232314 9.509 3.957 21.298 0.2171 0.3131 0.2075 +40751TIP3 OH232315 7.096 8.592 22.356 -0.2316 0.0810 0.3525 +40751TIP3 H132316 7.019 8.591 22.412 -0.3894 0.4893 0.1493 +40751TIP3 H232317 7.167 8.561 22.412 0.2902 3.4692 1.7874 +40752TIP3 OH232318 3.104 4.232 22.048 0.8001 0.4898 -0.4619 +40752TIP3 H132319 3.061 4.287 21.983 1.0896 2.9969 1.3554 +40752TIP3 H232320 3.180 4.195 22.002 0.4947 1.4633 -1.7969 +40753TIP3 OH232321 3.801 6.778 4.443 -0.4687 -0.4445 -0.0057 +40753TIP3 H132322 3.744 6.841 4.487 0.2818 0.5666 -0.4417 +40753TIP3 H232323 3.775 6.782 4.352 1.6819 1.6994 -0.6487 +40754TIP3 OH232324 5.858 8.667 21.778 0.1746 0.4015 0.4427 +40754TIP3 H132325 5.864 8.694 21.870 -2.5387 0.2177 0.7432 +40754TIP3 H232326 5.865 8.571 21.781 1.1129 0.4598 0.3266 +40755TIP3 OH232327 4.418 9.222 20.169 -0.1785 0.1366 -0.2804 +40755TIP3 H132328 4.363 9.226 20.247 0.1797 0.5045 -0.0412 +40755TIP3 H232329 4.485 9.156 20.190 1.6357 2.1936 0.8888 +40756TIP3 OH232330 10.378 6.034 20.481 0.0000 -0.2509 0.0242 +40756TIP3 H132331 10.314 6.020 20.411 1.0719 -1.1060 -0.8153 +40756TIP3 H232332 10.366 6.125 20.507 0.3306 0.4243 -2.0640 +40757TIP3 OH232333 2.291 4.974 0.691 -0.7576 0.1346 -0.1928 +40757TIP3 H132334 2.236 5.026 0.632 -0.8598 0.6269 0.3219 +40757TIP3 H232335 2.363 5.033 0.715 -0.1118 -0.4371 -0.7005 +40758TIP3 OH232336 7.739 1.838 3.139 -0.6967 -0.3334 -0.0792 +40758TIP3 H132337 7.683 1.800 3.206 0.3951 2.3199 2.5290 +40758TIP3 H232338 7.697 1.921 3.117 0.1868 -0.1002 -0.9621 +40759TIP3 OH232339 3.161 11.333 19.327 -0.4361 -0.6255 0.2441 +40759TIP3 H132340 3.157 11.361 19.418 -1.8827 2.1338 -0.5316 +40759TIP3 H232341 3.249 11.297 19.316 0.1672 0.0292 2.4470 +40760TIP3 OH232342 11.165 8.673 19.932 -0.2443 -0.5992 0.2432 +40760TIP3 H132343 11.157 8.585 19.970 -1.2226 -0.0463 1.3906 +40760TIP3 H232344 11.078 8.711 19.943 -0.2643 -0.0137 -1.6450 +40761TIP3 OH232345 10.523 1.807 2.174 -0.6966 0.1476 -0.2971 +40761TIP3 H132346 10.488 1.808 2.085 -2.1321 0.6152 0.2360 +40761TIP3 H232347 10.540 1.899 2.194 2.1272 -0.1221 -0.9574 +40762TIP3 OH232348 2.472 10.014 19.145 0.4000 -0.4324 -0.3998 +40762TIP3 H132349 2.532 10.076 19.103 1.2492 -1.0716 -0.1615 +40762TIP3 H232350 2.440 9.960 19.073 -0.8552 0.6736 -0.7069 +40763TIP3 OH232351 4.152 9.916 19.381 -0.6853 -0.2361 -0.1232 +40763TIP3 H132352 4.110 9.889 19.463 -1.5647 1.2304 -0.0645 +40763TIP3 H232353 4.103 9.869 19.313 -1.2292 0.0509 0.0651 +40764TIP3 OH232354 0.313 7.053 21.869 -0.1544 -0.3469 -0.0055 +40764TIP3 H132355 0.324 7.109 21.792 -0.2535 -1.3457 -0.7633 +40764TIP3 H232356 0.262 7.106 21.930 0.0300 0.5062 -0.5686 +40765TIP3 OH232357 0.666 3.544 2.478 0.1146 0.1823 0.4205 +40765TIP3 H132358 0.760 3.542 2.494 0.2834 -0.1853 -0.5457 +40765TIP3 H232359 0.652 3.482 2.406 -0.8042 0.5630 0.2483 +40766TIP3 OH232360 5.001 11.157 3.172 -0.2438 0.2207 0.3144 +40766TIP3 H132361 4.994 11.251 3.188 2.4704 0.3849 1.0298 +40766TIP3 H232362 5.007 11.118 3.259 1.5007 -0.2840 -0.0019 +40767TIP3 OH232363 8.549 4.073 19.960 0.3006 0.3017 0.7270 +40767TIP3 H132364 8.470 4.124 19.943 -0.1715 -0.8076 -0.6466 +40767TIP3 H232365 8.620 4.127 19.924 -0.0660 0.4438 0.2033 +40768TIP3 OH232366 2.678 10.113 20.427 0.0834 0.4584 -0.4814 +40768TIP3 H132367 2.736 10.163 20.485 -1.6848 -0.4807 2.3478 +40768TIP3 H232368 2.594 10.110 20.474 -1.3181 -0.9450 -2.8552 +40769TIP3 OH232369 6.467 5.163 1.512 -0.4592 -0.1736 0.2945 +40769TIP3 H132370 6.485 5.253 1.539 -0.6213 -0.2873 0.7928 +40769TIP3 H232371 6.552 5.120 1.513 -0.1237 0.3609 -1.4748 +40770TIP3 OH232372 1.509 3.313 1.365 -0.7897 0.7009 0.0829 +40770TIP3 H132373 1.582 3.273 1.412 -0.8984 0.0066 -0.3249 +40770TIP3 H232374 1.544 3.331 1.278 -1.2402 -0.1129 -0.2812 +40771TIP3 OH232375 7.648 8.000 21.368 0.1179 0.6911 0.1748 +40771TIP3 H132376 7.670 7.949 21.290 0.5638 0.9164 0.1491 +40771TIP3 H232377 7.732 8.033 21.399 0.1241 -0.5337 1.5554 +40772TIP3 OH232378 11.083 3.435 0.291 1.0955 0.2147 -0.0030 +40772TIP3 H132379 11.144 3.491 0.243 1.3079 -0.7325 -0.8733 +40772TIP3 H232380 11.124 3.424 0.377 0.2650 2.6731 0.7805 +40773TIP3 OH232381 5.462 9.318 21.393 1.0118 -0.0238 0.0029 +40773TIP3 H132382 5.465 9.414 21.383 -0.6261 -0.0744 -1.8285 +40773TIP3 H232383 5.459 9.286 21.303 1.2765 -1.7942 0.5995 +40774TIP3 OH232384 7.726 10.483 20.054 0.2005 0.3774 0.3368 +40774TIP3 H132385 7.747 10.389 20.049 -0.1032 0.2134 1.8697 +40774TIP3 H232386 7.704 10.506 19.964 0.4494 -0.9800 -0.1105 +40775TIP3 OH232387 0.841 3.820 21.091 0.1647 -0.5329 0.2381 +40775TIP3 H132388 0.803 3.907 21.102 1.3746 -0.0208 0.5510 +40775TIP3 H232389 0.832 3.802 20.997 2.2069 1.0962 -0.3719 +40776TIP3 OH232390 10.132 10.430 0.913 0.3778 -0.2028 0.4788 +40776TIP3 H132391 10.080 10.389 0.981 -0.4230 1.5314 0.9925 +40776TIP3 H232392 10.067 10.457 0.847 0.9430 -0.3513 -0.1487 +40777TIP3 OH232393 2.698 10.711 18.793 0.0971 -0.0534 -0.0331 +40777TIP3 H132394 2.642 10.707 18.715 0.1841 -1.2909 -0.0567 +40777TIP3 H232395 2.724 10.803 18.799 -2.5517 0.7646 0.4246 +40778TIP3 OH232396 8.189 10.500 0.415 -0.2375 -0.2501 0.2831 +40778TIP3 H132397 8.237 10.502 0.333 -0.4617 3.5689 0.0579 +40778TIP3 H232398 8.143 10.416 0.414 0.1391 -0.5673 -3.2730 +40779TIP3 OH232399 8.406 0.704 20.418 0.0689 -0.3069 -0.0738 +40779TIP3 H132400 8.399 0.709 20.513 0.2418 1.8233 -0.1416 +40779TIP3 H232401 8.492 0.665 20.402 -0.1556 -1.1196 0.6189 +40780TIP3 OH232402 9.300 6.556 2.877 -0.3070 0.1355 0.1800 +40780TIP3 H132403 9.330 6.545 2.787 -0.5088 -0.2308 0.1557 +40780TIP3 H232404 9.380 6.567 2.928 -0.2060 0.6796 -0.0880 +40781TIP3 OH232405 5.717 6.114 20.144 0.2346 -0.2654 0.1064 +40781TIP3 H132406 5.757 6.112 20.231 -0.1113 0.7754 0.3044 +40781TIP3 H232407 5.651 6.045 20.147 0.1037 -0.1233 0.7439 +40782TIP3 OH232408 4.039 5.826 2.253 0.7654 -0.1869 -0.0264 +40782TIP3 H132409 4.003 5.868 2.175 -1.6284 -0.5954 0.7634 +40782TIP3 H232410 3.990 5.865 2.325 1.5384 -1.2426 1.1009 +40783TIP3 OH232411 7.180 1.686 0.410 0.0782 -0.4110 0.2036 +40783TIP3 H132412 7.130 1.755 0.454 -1.0383 -0.9375 -0.1904 +40783TIP3 H232413 7.222 1.638 0.481 -0.7649 -0.5423 0.6316 +40784TIP3 OH232414 11.280 8.424 0.146 -0.5258 -0.0642 -0.1832 +40784TIP3 H132415 11.286 8.460 0.234 0.1810 0.9978 -0.6460 +40784TIP3 H232416 11.200 8.371 0.146 -0.0671 -0.8140 1.3451 +40785TIP3 OH232417 6.748 4.366 21.526 0.2997 -0.1438 -0.2831 +40785TIP3 H132418 6.688 4.300 21.491 -0.7883 -0.8378 2.6155 +40785TIP3 H232419 6.821 4.315 21.561 0.1437 0.3001 0.6956 +40786TIP3 OH232420 5.427 1.540 20.715 -0.5389 -0.4408 0.1902 +40786TIP3 H132421 5.486 1.506 20.648 -0.0439 -1.3066 1.0456 +40786TIP3 H232422 5.393 1.463 20.759 -3.0269 -0.0167 -0.8242 +40787TIP3 OH232423 7.139 3.744 0.360 0.4502 0.1916 -0.0335 +40787TIP3 H132424 7.171 3.808 0.424 0.8675 -0.6141 0.5711 +40787TIP3 H232425 7.106 3.798 0.288 3.3573 1.0845 -0.8321 +40788TIP3 OH232426 2.709 3.732 21.669 -0.2038 0.0276 -0.2215 +40788TIP3 H132427 2.726 3.736 21.574 -1.4840 -0.9234 -0.5198 +40788TIP3 H232428 2.786 3.688 21.705 -0.1294 -0.4670 -0.9579 +40789TIP3 OH232429 8.732 4.953 0.212 -0.2302 0.4895 0.0084 +40789TIP3 H132430 8.637 4.954 0.226 0.1313 0.5602 3.5764 +40789TIP3 H232431 8.757 4.861 0.225 0.2126 0.4900 -0.8148 +40790TIP3 OH232432 1.405 9.903 20.749 -0.1074 -0.2519 0.1131 +40790TIP3 H132433 1.483 9.958 20.743 -0.8396 0.6241 -2.3294 +40790TIP3 H232434 1.414 9.839 20.678 -1.7815 0.1467 -0.5151 +40791TIP3 OH232435 1.555 5.103 2.946 -0.0488 0.1552 0.0267 +40791TIP3 H132436 1.537 5.117 3.039 0.3884 -0.1025 0.1515 +40791TIP3 H232437 1.557 5.191 2.908 -1.9087 0.2065 -0.0652 +40792TIP3 OH232438 5.035 4.145 1.998 0.1182 0.6425 -0.2002 +40792TIP3 H132439 5.074 4.209 1.939 -0.6288 0.7023 -0.6505 +40792TIP3 H232440 4.943 4.171 2.004 -0.0991 -0.1243 -0.0485 +40793TIP3 OH232441 10.663 6.358 1.056 -0.7250 -0.1286 0.3060 +40793TIP3 H132442 10.735 6.420 1.055 -0.7982 0.0059 1.5843 +40793TIP3 H232443 10.670 6.312 0.972 1.0547 -0.3632 0.5376 +40794TIP3 OH232444 3.852 11.225 19.841 -0.9531 -0.7287 -0.0125 +40794TIP3 H132445 3.790 11.294 19.815 -1.2253 -0.3678 1.4991 +40794TIP3 H232446 3.796 11.153 19.871 -0.7216 -0.0848 2.1742 +40795TIP3 OH232447 8.101 10.284 20.298 0.3701 -0.1866 -0.4738 +40795TIP3 H132448 8.082 10.371 20.262 0.4709 -0.0366 -0.1668 +40795TIP3 H232449 8.085 10.293 20.392 -0.8065 -0.8340 -0.5999 +40796TIP3 OH232450 1.444 6.802 21.640 0.2600 -0.2205 -0.2995 +40796TIP3 H132451 1.505 6.819 21.569 -2.3688 0.5830 -2.5416 +40796TIP3 H232452 1.359 6.795 21.598 -1.3660 -0.5002 2.7126 +40797TIP3 OH232453 9.721 4.684 19.582 -0.7866 0.8228 0.2439 +40797TIP3 H132454 9.693 4.764 19.626 -1.3993 1.8184 -1.8341 +40797TIP3 H232455 9.807 4.706 19.546 -1.8916 1.4204 -2.2524 +40798TIP3 OH232456 5.581 2.623 1.864 -0.2204 0.3558 0.1452 +40798TIP3 H132457 5.589 2.660 1.776 -1.1539 0.1842 -0.0204 +40798TIP3 H232458 5.645 2.552 1.865 -1.0995 -0.4856 -0.8607 +40799TIP3 OH232459 9.075 7.934 0.245 -0.2475 0.2050 -0.5549 +40799TIP3 H132460 9.102 7.842 0.234 0.8856 0.4936 -0.3215 +40799TIP3 H232461 9.039 7.937 0.334 1.7305 0.4183 0.2886 +40800TIP3 OH232462 7.054 4.568 22.173 0.4614 0.1713 -0.5755 +40800TIP3 H132463 7.043 4.619 22.093 -0.0721 1.9317 0.5613 +40800TIP3 H232464 7.037 4.630 22.244 -2.0856 -1.9773 0.8835 +40801TIP3 OH232465 9.681 9.401 19.364 -0.1143 0.3127 0.2524 +40801TIP3 H132466 9.683 9.393 19.269 -2.3605 -0.7827 0.2221 +40801TIP3 H232467 9.761 9.448 19.387 0.1154 1.2407 -2.2224 +40802TIP3 OH232468 10.933 10.938 21.509 -0.0398 0.5700 -1.1719 +40802TIP3 H132469 10.903 11.028 21.523 1.1418 0.7856 0.2063 +40802TIP3 H232470 10.925 10.897 21.595 1.8524 0.1268 -1.1670 +40803TIP3 OH232471 0.897 4.142 1.850 0.1276 -0.3463 -0.0799 +40803TIP3 H132472 0.923 4.066 1.901 -0.9202 0.5485 1.8890 +40803TIP3 H232473 0.932 4.126 1.763 1.4790 -2.2205 0.7574 +40804TIP3 OH232474 10.997 5.697 21.356 -0.0825 -0.2090 0.5996 +40804TIP3 H132475 11.064 5.731 21.415 0.9978 0.1034 -0.7441 +40804TIP3 H232476 10.980 5.769 21.295 -0.5320 -0.8051 0.0002 +40805TIP3 OH232477 5.230 10.627 21.810 -0.5237 0.3262 -0.0029 +40805TIP3 H132478 5.257 10.645 21.900 -0.5327 0.3378 -0.0041 +40805TIP3 H232479 5.158 10.688 21.794 -0.4149 0.4382 -0.0712 +40806TIP3 OH232480 8.150 2.547 21.376 -0.6271 -0.2884 0.2139 +40806TIP3 H132481 8.170 2.472 21.320 -0.0038 0.0114 0.0244 +40806TIP3 H232482 8.158 2.513 21.466 -0.7984 -0.5579 0.1271 +40807TIP3 OH232483 10.587 1.492 1.485 0.4649 0.2761 0.8693 +40807TIP3 H132484 10.646 1.567 1.475 1.6337 -0.7681 -0.3233 +40807TIP3 H232485 10.645 1.417 1.497 -0.6840 -0.5084 1.7180 +40808TIP3 OH232486 7.398 5.885 20.668 0.8056 -0.4218 0.0497 +40808TIP3 H132487 7.493 5.876 20.678 1.3374 1.0445 -2.6713 +40808TIP3 H232488 7.384 5.889 20.574 -2.1309 -1.7147 0.3344 +40809TIP3 OH232489 3.343 11.367 19.835 0.2463 0.4251 1.1411 +40809TIP3 H132490 3.354 11.459 19.811 1.3095 0.0793 0.1575 +40809TIP3 H232491 3.347 11.320 19.752 -2.5264 -0.3720 1.3874 +40810TIP3 OH232492 6.497 10.529 18.794 -0.6456 0.1967 -0.0215 +40810TIP3 H132493 6.514 10.623 18.794 -0.1696 0.1106 -0.5971 +40810TIP3 H232494 6.468 10.510 18.705 -2.8617 0.1680 0.6301 +40811TIP3 OH232495 7.204 11.439 19.149 0.3891 0.6262 0.0520 +40811TIP3 H132496 7.292 11.423 19.115 0.2300 0.8852 -0.4764 +40811TIP3 H232497 7.154 11.469 19.074 0.2108 1.8803 0.6442 +40812TIP3 OH232498 7.358 8.813 3.493 -0.2379 0.1160 -1.0362 +40812TIP3 H132499 7.448 8.794 3.516 -0.7031 -0.9851 -0.0175 +40812TIP3 H232500 7.363 8.887 3.432 1.3157 0.2268 -0.7943 +40813TIP3 OH232501 9.497 5.042 20.231 0.0374 -0.3624 -0.5156 +40813TIP3 H132502 9.468 5.023 20.142 -1.6411 -0.8391 0.0981 +40813TIP3 H232503 9.572 4.984 20.245 -1.7395 -2.8122 -0.5185 +40814TIP3 OH232504 10.466 10.097 19.614 -0.4115 -0.5834 0.0495 +40814TIP3 H132505 10.454 10.007 19.645 -2.9722 0.2663 1.9332 +40814TIP3 H232506 10.405 10.105 19.541 0.9380 -0.7569 -1.1342 +40815TIP3 OH232507 3.121 8.301 19.371 -0.9366 -0.2089 0.0309 +40815TIP3 H132508 3.152 8.228 19.316 -0.7290 -1.0111 1.1764 +40815TIP3 H232509 3.058 8.261 19.430 -2.3716 0.9637 -0.6566 +40816TIP3 OH232510 0.698 4.474 20.623 0.5446 -0.2657 0.0798 +40816TIP3 H132511 0.653 4.548 20.663 0.6399 -0.1941 0.0551 +40816TIP3 H232512 0.668 4.474 20.532 0.3933 -0.3761 0.1301 +40817TIP3 OH232513 0.324 10.819 0.966 0.8537 0.5736 0.5372 +40817TIP3 H132514 0.401 10.853 1.012 1.0656 -0.8069 1.2223 +40817TIP3 H232515 0.359 10.756 0.904 0.3546 0.7416 0.0732 +40818TIP3 OH232516 1.352 4.710 20.818 0.1063 -0.2048 0.8628 +40818TIP3 H132517 1.365 4.619 20.847 1.5941 -0.4043 -0.2994 +40818TIP3 H232518 1.364 4.762 20.897 1.2259 -0.9063 1.1790 +40819TIP3 OH232519 3.646 1.368 1.895 0.0475 -0.6433 0.7446 +40819TIP3 H132520 3.718 1.343 1.838 -1.2244 -0.6911 -0.9188 +40819TIP3 H232521 3.630 1.290 1.949 1.2355 -0.6146 1.1556 +40820TIP3 OH232522 6.987 11.603 19.971 0.3101 0.6738 -0.0028 +40820TIP3 H132523 6.936 11.541 19.920 -0.9115 0.5960 1.2658 +40820TIP3 H232524 7.078 11.586 19.946 -0.2219 0.4119 -1.8615 +40821TIP3 OH232525 3.282 6.225 20.026 -0.4525 0.2437 -0.0079 +40821TIP3 H132526 3.303 6.316 20.046 -0.1907 -0.0803 1.2585 +40821TIP3 H232527 3.345 6.174 20.076 -1.8097 -0.6747 0.8191 +40822TIP3 OH232528 3.033 6.715 20.709 0.2616 -0.2528 -0.4290 +40822TIP3 H132529 2.958 6.676 20.754 -0.1422 0.0410 -0.8353 +40822TIP3 H232530 2.995 6.785 20.655 0.8782 0.1545 -0.3420 +40823TIP3 OH232531 5.943 0.799 1.502 -0.6289 0.0200 -0.6481 +40823TIP3 H132532 5.890 0.859 1.449 0.2370 1.5119 0.0896 +40823TIP3 H232533 5.880 0.748 1.552 -1.3966 0.8471 -0.7551 +40824TIP3 OH232534 4.026 8.183 19.800 -0.3214 -0.4557 0.4174 +40824TIP3 H132535 3.955 8.191 19.863 -0.3150 -0.6868 0.4550 +40824TIP3 H232536 4.043 8.089 19.795 -0.9542 -0.5262 -0.6310 +40825TIP3 OH232537 6.161 8.080 21.791 -1.2067 0.3711 -0.2364 +40825TIP3 H132538 6.108 8.096 21.869 -0.4304 -0.2796 0.4351 +40825TIP3 H232539 6.241 8.130 21.806 0.1998 -1.9869 0.7611 +40826TIP3 OH232540 7.508 11.180 18.495 0.2192 -0.9443 -0.4116 +40826TIP3 H132541 7.480 11.089 18.485 0.1637 -0.7768 -2.0569 +40826TIP3 H232542 7.496 11.219 18.408 -0.4788 0.8494 0.4238 +40827TIP3 OH232543 10.634 10.611 21.052 -0.0909 0.3719 0.4103 +40827TIP3 H132544 10.684 10.609 21.133 1.0616 -0.3994 -0.3022 +40827TIP3 H232545 10.576 10.687 21.062 1.9356 1.9461 0.8500 +40828TIP3 OH232546 6.099 9.277 21.401 0.0771 -0.2275 -0.2630 +40828TIP3 H132547 6.018 9.316 21.368 0.1851 -0.0318 -0.2983 +40828TIP3 H232548 6.096 9.186 21.370 -0.8830 -0.6872 1.0633 +40829TIP3 OH232549 8.103 0.718 1.029 -0.0661 -0.5043 -0.2098 +40829TIP3 H132550 8.017 0.688 1.060 -1.4706 0.3824 -2.8895 +40829TIP3 H232551 8.132 0.648 0.970 -0.4908 0.5496 -1.7414 +40830TIP3 OH232552 5.004 6.893 20.461 0.3343 -0.6137 0.0027 +40830TIP3 H132553 4.908 6.892 20.454 0.3664 -0.4056 -0.6083 +40830TIP3 H232554 5.025 6.821 20.519 -0.2364 -0.2072 0.7356 +40831TIP3 OH232555 0.349 8.332 22.252 0.0476 -0.4793 0.0595 +40831TIP3 H132556 0.373 8.335 22.344 -0.4958 0.6750 0.1704 +40831TIP3 H232557 0.303 8.414 22.235 -0.0600 -0.7653 -1.1880 +40832TIP3 OH232558 2.794 10.116 2.490 0.0292 -0.4899 -0.1142 +40832TIP3 H132559 2.703 10.101 2.468 0.1405 -2.5188 0.6309 +40832TIP3 H232560 2.828 10.030 2.515 1.6991 0.4992 1.2579 +40833TIP3 OH232561 3.704 4.384 19.724 -0.8546 -0.0249 0.0178 +40833TIP3 H132562 3.796 4.366 19.705 -0.5904 -0.0480 1.2227 +40833TIP3 H232563 3.668 4.417 19.641 -0.1164 -1.2918 -0.8440 +40834TIP3 OH232564 10.514 3.593 1.228 0.2063 0.3318 0.2794 +40834TIP3 H132565 10.461 3.606 1.307 -1.7072 -1.8171 -0.5295 +40834TIP3 H232566 10.502 3.501 1.206 1.7347 0.5592 -1.8144 +40835TIP3 OH232567 10.306 10.423 2.869 0.1303 0.1979 0.1601 +40835TIP3 H132568 10.347 10.357 2.925 -1.7688 0.8315 2.4385 +40835TIP3 H232569 10.238 10.375 2.821 0.1425 0.0967 0.2431 +40836TIP3 OH232570 5.838 5.866 1.461 0.3234 -0.2566 0.2164 +40836TIP3 H132571 5.926 5.864 1.425 0.3476 0.7513 0.1859 +40836TIP3 H232572 5.846 5.914 1.543 -0.4177 1.1243 -0.4888 +40837TIP3 OH232573 10.049 5.073 1.086 0.0664 -0.2381 0.4251 +40837TIP3 H132574 10.110 5.001 1.077 1.1375 0.8859 -3.2789 +40837TIP3 H232575 10.092 5.135 1.145 1.3640 -0.5542 -0.1679 +40838TIP3 OH232576 1.134 9.985 0.561 0.2043 0.1043 0.5299 +40838TIP3 H132577 1.183 9.904 0.545 0.0051 -0.2236 1.5249 +40838TIP3 H232578 1.106 9.979 0.652 -1.7705 0.2490 -0.0177 +40839TIP3 OH232579 8.896 5.125 0.334 0.4670 -0.0720 -0.6686 +40839TIP3 H132580 8.839 5.066 0.285 -0.6330 -0.0209 0.5050 +40839TIP3 H232581 8.984 5.089 0.321 -0.2092 -2.2722 0.3418 +40840TIP3 OH232582 4.400 9.188 19.628 -0.2119 -0.3788 -0.0777 +40840TIP3 H132583 4.453 9.161 19.703 0.5232 -0.9695 -0.7941 +40840TIP3 H232584 4.327 9.236 19.666 -0.3398 -1.4479 1.0746 +40841TIP3 OH232585 6.338 8.347 20.926 -0.8233 -0.1541 -0.9324 +40841TIP3 H132586 6.262 8.335 20.984 -0.7877 1.2111 -0.5843 +40841TIP3 H232587 6.300 8.358 20.839 -0.9617 -0.5252 -0.9215 +40842TIP3 OH232588 11.259 9.247 1.192 0.4485 0.3157 0.0595 +40842TIP3 H132589 11.345 9.215 1.220 1.6598 2.3446 -1.1754 +40842TIP3 H232590 11.231 9.184 1.126 0.5511 -0.8471 1.0827 +40843TIP3 OH232591 2.402 5.689 21.763 -0.5217 0.7364 0.5034 +40843TIP3 H132592 2.364 5.608 21.728 -1.3855 1.0921 0.5927 +40843TIP3 H232593 2.409 5.747 21.687 0.7157 0.3628 0.3109 +40844TIP3 OH232594 6.185 2.471 21.878 -0.0907 -0.6429 -0.1599 +40844TIP3 H132595 6.120 2.541 21.868 1.7441 0.9004 -2.2373 +40844TIP3 H232596 6.224 2.462 21.791 2.0911 -1.9047 0.8584 +40845TIP3 OH232597 7.092 10.946 18.488 0.1788 -0.6303 -0.0548 +40845TIP3 H132598 7.039 10.875 18.450 -1.1750 0.5974 -0.5838 +40845TIP3 H232599 7.048 10.967 18.570 0.5066 -0.3207 0.0432 +40846TIP3 OH232600 7.929 5.599 21.688 0.0880 0.1960 0.3406 +40846TIP3 H132601 7.909 5.669 21.627 1.4809 0.6420 0.3524 +40846TIP3 H232602 7.897 5.631 21.773 0.5933 0.7743 0.3204 +40847TIP3 OH232603 1.584 10.519 1.741 0.5167 -0.0384 0.2176 +40847TIP3 H132604 1.492 10.545 1.730 0.9811 1.4712 -0.3440 +40847TIP3 H232605 1.603 10.536 1.833 0.2577 -0.3322 0.3295 +40848TIP3 OH232606 7.309 8.923 20.057 -0.4419 -0.1338 0.4319 +40848TIP3 H132607 7.228 8.970 20.079 -0.7781 -1.6417 2.8269 +40848TIP3 H232608 7.324 8.865 20.132 1.7450 -1.4284 -0.8943 +40849TIP3 OH232609 6.154 11.076 18.727 -0.0039 -0.0898 0.1474 +40849TIP3 H132610 6.225 11.101 18.786 0.0644 -2.0532 0.9818 +40849TIP3 H232611 6.155 11.142 18.658 2.7539 -0.1231 0.0528 +40850TIP3 OH232612 3.026 4.143 1.837 -0.5310 -0.0232 0.0212 +40850TIP3 H132613 3.090 4.081 1.872 -0.3892 0.4963 0.6946 +40850TIP3 H232614 3.045 4.226 1.881 0.5006 1.0117 -2.2009 +40851TIP3 OH232615 10.096 5.897 21.369 -0.3033 -0.0501 -0.9559 +40851TIP3 H132616 10.006 5.872 21.347 -0.8198 -1.0371 1.8380 +40851TIP3 H232617 10.110 5.980 21.323 -3.5860 1.4526 0.4224 +40852TIP3 OH232618 2.834 9.581 2.953 0.4230 -0.0063 -0.3984 +40852TIP3 H132619 2.787 9.661 2.931 0.1524 0.0956 0.5100 +40852TIP3 H232620 2.902 9.608 3.013 1.9330 -0.1047 -1.9812 +40853TIP3 OH232621 11.340 3.240 2.803 -0.0505 -0.5857 -0.3735 +40853TIP3 H132622 11.290 3.240 2.884 0.8799 1.9868 0.2990 +40853TIP3 H232623 11.424 3.279 2.827 0.5298 -0.4750 -2.4185 +40854TIP3 OH232624 5.153 3.426 1.434 0.9871 0.2006 -0.3168 +40854TIP3 H132625 5.158 3.508 1.385 -0.4345 0.8670 0.5827 +40854TIP3 H232626 5.203 3.444 1.514 -0.1725 0.5835 0.3514 +40855TIP3 OH232627 4.817 6.818 22.142 0.0033 -0.6658 -0.2408 +40855TIP3 H132628 4.885 6.853 22.084 -0.0396 -0.0360 0.0807 +40855TIP3 H232629 4.760 6.767 22.084 -0.7608 0.9847 -1.0109 +40856TIP3 OH232630 11.555 11.527 19.733 -0.4376 -0.1813 0.0853 +40856TIP3 H132631 11.605 11.586 19.790 2.3648 -2.1749 -0.1163 +40856TIP3 H232632 11.466 11.530 19.769 0.2815 1.7722 1.9646 +40857TIP3 OH232633 6.099 9.596 21.685 0.5756 0.5142 0.1590 +40857TIP3 H132634 6.005 9.581 21.698 0.4146 1.7468 0.5552 +40857TIP3 H232635 6.114 9.683 21.723 1.9904 0.0876 0.6132 +40858TIP3 OH232636 7.809 1.253 22.489 -0.3062 0.7728 0.5617 +40858TIP3 H132637 7.841 1.169 22.455 0.3570 2.0875 -2.3005 +40858TIP3 H232638 7.720 1.261 22.455 0.2578 1.9848 -0.7071 +40859TIP3 OH232639 5.755 6.436 22.037 -0.0352 -0.1548 -0.4848 +40859TIP3 H132640 5.808 6.465 22.111 1.1346 -2.7405 -0.1834 +40859TIP3 H232641 5.763 6.506 21.972 1.4213 0.8074 0.6638 +40860TIP3 OH232642 7.233 3.306 22.282 -0.5364 -0.2506 0.8285 +40860TIP3 H132643 7.148 3.345 22.301 -0.3012 0.7248 -0.0310 +40860TIP3 H232644 7.213 3.223 22.239 -1.0575 -0.0077 0.6037 +40861TIP3 OH232645 2.431 3.357 20.874 0.2582 -0.0764 0.8168 +40861TIP3 H132646 2.403 3.413 20.947 0.6613 0.7293 0.3673 +40861TIP3 H232647 2.350 3.335 20.829 0.2970 3.5409 -1.4229 +40862TIP3 OH232648 10.814 9.553 20.470 -0.1487 0.2114 -0.2606 +40862TIP3 H132649 10.756 9.552 20.394 -1.0951 -1.2894 0.4401 +40862TIP3 H232650 10.761 9.519 20.542 1.2830 -0.2138 0.6520 +40863TIP3 OH232651 2.728 1.823 0.446 -0.8158 0.0979 -0.5331 +40863TIP3 H132652 2.680 1.881 0.506 -0.4717 -0.8256 0.6663 +40863TIP3 H232653 2.716 1.736 0.483 0.3021 -0.3607 -1.2227 +40864TIP3 OH232654 5.958 1.669 0.102 0.3502 -0.0518 0.1175 +40864TIP3 H132655 5.889 1.706 0.048 0.5414 0.2139 0.0577 +40864TIP3 H232656 5.911 1.627 0.175 0.1711 0.9052 0.5589 +40865TIP3 OH232657 4.615 5.866 22.114 -0.3630 -0.2774 -0.0944 +40865TIP3 H132658 4.686 5.826 22.164 0.9667 1.2625 -0.6751 +40865TIP3 H232659 4.586 5.797 22.054 -0.4584 -1.4292 1.2146 +40866TIP3 OH232660 6.993 2.606 2.660 -0.0860 0.1337 0.6391 +40866TIP3 H132661 6.962 2.528 2.615 2.3117 -0.3487 -0.2887 +40866TIP3 H232662 7.004 2.671 2.591 2.8859 -0.3736 0.5253 +40867TIP3 OH232663 10.905 2.231 21.856 -0.3535 -0.2514 -0.0213 +40867TIP3 H132664 10.874 2.309 21.902 1.3279 0.9427 -0.8176 +40867TIP3 H232665 10.987 2.208 21.900 1.1673 0.7694 -2.1459 +40868TIP3 OH232666 9.215 1.925 2.342 0.6436 -0.5782 -0.6134 +40868TIP3 H132667 9.168 1.842 2.334 2.4860 -1.5839 -1.7070 +40868TIP3 H232668 9.215 1.961 2.254 -0.8874 1.0918 0.0020 +40869TIP3 OH232669 5.184 1.346 22.492 -0.6110 0.1102 0.2281 +40869TIP3 H132670 5.104 1.321 22.446 -0.2825 -1.2177 0.3337 +40869TIP3 H232671 5.184 1.442 22.490 -0.8483 0.1282 -2.1221 +40870TIP3 OH232672 6.978 1.943 1.425 -0.0126 0.4920 -0.6947 +40870TIP3 H132673 6.977 1.939 1.520 1.6455 0.3923 -0.6526 +40870TIP3 H232674 6.981 1.852 1.397 0.0045 0.5327 -0.8276 +40871TIP3 OH232675 8.914 0.701 2.315 0.2048 0.3318 -0.3031 +40871TIP3 H132676 8.862 0.635 2.362 0.4834 -0.4738 -1.1136 +40871TIP3 H232677 9.001 0.696 2.354 0.5686 -0.6799 -1.2129 +40872TIP3 OH232678 1.307 3.326 3.668 -0.2795 0.4203 -0.2952 +40872TIP3 H132679 1.393 3.349 3.635 -0.1388 0.7758 0.2988 +40872TIP3 H232680 1.252 3.402 3.647 -0.2630 0.5160 -0.0056 +40873TIP3 OH232681 10.013 10.883 22.172 -0.2828 0.1779 0.3107 +40873TIP3 H132682 9.969 10.948 22.225 -1.7905 -0.5615 0.0046 +40873TIP3 H232683 9.945 10.820 22.149 0.2694 0.4910 -2.5385 +40874TIP3 OH232684 9.472 6.565 2.666 -0.3242 0.3555 -0.1489 +40874TIP3 H132685 9.490 6.474 2.639 0.0214 -0.4228 2.4330 +40874TIP3 H232686 9.555 6.611 2.649 0.0052 -0.1886 -0.0560 +40875TIP3 OH232687 9.532 1.078 22.341 0.4595 0.3297 0.3282 +40875TIP3 H132688 9.525 1.000 22.285 -1.1996 2.0558 -2.0448 +40875TIP3 H232689 9.574 1.144 22.286 -1.0287 2.0419 1.1358 +40876TIP3 OH232690 7.577 10.480 20.283 -0.0072 -0.1568 0.0267 +40876TIP3 H132691 7.551 10.388 20.284 -1.5751 0.2413 -1.1352 +40876TIP3 H232692 7.627 10.490 20.202 -1.8371 0.4932 -1.0641 +40877TIP3 OH232693 10.429 6.278 22.064 -0.0816 -0.7529 -0.2203 +40877TIP3 H132694 10.379 6.354 22.033 -0.9910 -1.4739 -0.5458 +40877TIP3 H232695 10.447 6.227 21.985 -2.2759 -2.5265 0.3301 +40878TIP3 OH232696 6.936 2.341 19.253 -0.3827 -0.2496 -0.4928 +40878TIP3 H132697 6.906 2.250 19.256 -1.3068 0.0382 -0.5365 +40878TIP3 H232698 6.961 2.355 19.162 -1.0791 -0.2117 -0.6864 +40879TIP3 OH232699 6.998 1.073 20.639 0.2458 0.8082 -0.3096 +40879TIP3 H132700 6.989 1.029 20.554 0.1018 0.3184 -0.0472 +40879TIP3 H232701 7.082 1.119 20.633 -0.3236 1.7662 -1.1511 +40880TIP3 OH232702 5.355 0.838 21.709 0.1380 -0.1280 -0.3294 +40880TIP3 H132703 5.343 0.804 21.798 -1.5467 1.5627 0.1649 +40880TIP3 H232704 5.406 0.918 21.720 1.3280 -0.7454 -1.1079 +40881TIP3 OH232705 7.771 8.757 1.864 0.1010 0.2582 0.2563 +40881TIP3 H132706 7.706 8.765 1.933 -0.7853 0.3771 -0.5679 +40881TIP3 H232707 7.854 8.741 1.910 -0.4762 0.2729 1.3249 +40882TIP3 OH232708 6.512 8.983 19.829 -0.2909 -0.1919 0.5254 +40882TIP3 H132709 6.565 9.009 19.754 -1.2194 -0.7523 -0.3592 +40882TIP3 H232710 6.573 8.979 19.902 1.2556 -2.5062 -0.7867 +40883TIP3 OH232711 2.512 1.396 18.609 -0.3301 -0.0575 0.6159 +40883TIP3 H132712 2.465 1.450 18.673 1.4328 0.9793 1.0959 +40883TIP3 H232713 2.535 1.456 18.538 -0.6218 -0.7845 -0.1113 +40884TIP3 OH232714 6.428 9.892 2.666 -0.7987 -0.1306 0.3677 +40884TIP3 H132715 6.381 9.941 2.734 -0.3062 0.5231 0.2491 +40884TIP3 H232716 6.511 9.869 2.707 -0.7951 -0.3620 0.2273 +40885TIP3 OH232717 7.112 8.305 21.936 -0.8813 0.3624 0.3662 +40885TIP3 H132718 7.068 8.382 21.974 0.4736 2.9011 -2.7774 +40885TIP3 H232719 7.179 8.342 21.878 -0.1397 -3.2366 -1.3139 +40886TIP3 OH232720 6.620 8.321 22.370 0.6925 -0.4984 0.1903 +40886TIP3 H132721 6.570 8.394 22.332 1.2509 0.5583 1.4443 +40886TIP3 H232722 6.558 8.279 22.430 0.4500 -0.9292 -0.3478 +40887TIP3 OH232723 5.996 4.907 0.218 -0.0412 -0.7759 -0.5745 +40887TIP3 H132724 6.074 4.862 0.249 0.9348 -0.3614 -2.2866 +40887TIP3 H232725 5.923 4.849 0.243 0.5465 -0.3217 2.6632 +40888TIP3 OH232726 4.159 6.569 21.612 0.7561 0.2189 0.9379 +40888TIP3 H132727 4.066 6.587 21.600 0.1329 -2.4714 1.1259 +40888TIP3 H232728 4.202 6.613 21.538 -0.7248 0.9013 0.4438 +40889TIP3 OH232729 8.382 6.438 1.083 -0.4428 0.0600 0.1521 +40889TIP3 H132730 8.370 6.500 1.011 -1.9713 -0.5947 -0.2100 +40889TIP3 H232731 8.465 6.463 1.123 0.5896 0.2481 -2.0081 +40890TIP3 OH232732 1.661 2.434 1.265 0.0541 0.3392 0.5065 +40890TIP3 H132733 1.647 2.360 1.207 3.7902 1.1019 -1.6786 +40890TIP3 H232734 1.719 2.401 1.333 2.2587 1.2467 -0.8282 +40891TIP3 OH232735 1.297 0.370 1.041 0.8563 -0.2609 -0.1372 +40891TIP3 H132736 1.307 0.435 1.110 1.7776 0.6523 -1.0964 +40891TIP3 H232737 1.316 0.287 1.084 0.5703 0.1948 0.8938 +40892TIP3 OH232738 3.502 3.639 19.520 -0.2029 0.9081 -0.2972 +40892TIP3 H132739 3.463 3.725 19.536 1.1798 1.5309 -0.0879 +40892TIP3 H232740 3.596 3.654 19.529 0.0035 -0.9863 1.3994 +40893TIP3 OH232741 8.119 1.586 21.830 0.2239 0.3576 -0.8548 +40893TIP3 H132742 8.194 1.568 21.886 -1.7560 -2.6845 1.1550 +40893TIP3 H232743 8.046 1.600 21.891 -1.5674 -0.7030 -2.6295 +40894TIP3 OH232744 10.023 9.431 21.171 -0.2307 -0.1355 0.2310 +40894TIP3 H132745 9.935 9.413 21.140 -0.6259 1.5360 0.2774 +40894TIP3 H232746 10.017 9.426 21.267 -0.1925 -0.3472 0.2239 +40895TIP3 OH232747 0.913 1.122 0.676 -0.0793 0.2447 0.4314 +40895TIP3 H132748 0.892 1.102 0.585 -0.4187 -0.6606 0.6980 +40895TIP3 H232749 0.991 1.069 0.695 1.0901 1.7809 0.1552 +40896TIP3 OH232750 10.339 6.492 19.361 0.1656 0.4279 0.3086 +40896TIP3 H132751 10.350 6.465 19.452 0.7621 1.3327 0.5202 +40896TIP3 H232752 10.413 6.454 19.315 -2.0301 -3.1759 -0.6054 +40897TIP3 OH232753 3.204 6.558 19.782 -0.3906 -0.5997 -0.2446 +40897TIP3 H132754 3.193 6.504 19.703 2.3006 -1.1393 -0.3377 +40897TIP3 H232755 3.293 6.541 19.811 0.2076 2.9079 0.4311 +40898TIP3 OH232756 2.258 3.415 1.233 -0.3971 0.2046 -0.1974 +40898TIP3 H132757 2.326 3.392 1.295 -1.0370 0.8065 0.7565 +40898TIP3 H232758 2.177 3.382 1.272 -0.5644 -1.4045 -1.7816 +40899TIP3 OH232759 4.213 3.970 0.819 -0.4658 0.6272 0.2979 +40899TIP3 H132760 4.288 4.028 0.832 0.0633 -0.3697 1.9230 +40899TIP3 H232761 4.248 3.897 0.769 -0.6528 0.7100 0.0401 +40900TIP3 OH232762 0.514 2.179 2.045 0.1107 -0.3922 -0.0600 +40900TIP3 H132763 0.560 2.127 2.111 -0.1233 -1.1051 -0.4588 +40900TIP3 H232764 0.576 2.249 2.022 -0.1576 0.4363 1.5906 +40901TIP3 OH232765 7.570 0.887 2.541 0.1549 -0.5324 0.1227 +40901TIP3 H132766 7.501 0.872 2.477 1.2092 -0.6395 -1.0189 +40901TIP3 H232767 7.572 0.807 2.594 -2.3875 0.5049 1.9836 +40902TIP3 OH232768 1.269 8.929 3.086 0.5149 -0.0805 -0.8990 +40902TIP3 H132769 1.325 8.910 3.011 1.0419 1.1527 -0.8330 +40902TIP3 H232770 1.324 8.980 3.146 -0.4751 0.6212 -0.5550 +40903TIP3 OH232771 5.311 4.834 19.037 -0.0623 -0.1859 0.0530 +40903TIP3 H132772 5.319 4.762 18.975 0.5880 2.0204 -2.6376 +40903TIP3 H232773 5.398 4.841 19.077 -0.2490 -1.0994 0.6513 +40904TIP3 OH232774 5.624 9.811 19.294 -0.0179 0.3886 -0.4578 +40904TIP3 H132775 5.674 9.884 19.257 1.0003 1.2719 2.3400 +40904TIP3 H232776 5.690 9.756 19.337 -0.8644 -1.8158 -1.8465 +40905TIP3 OH232777 9.047 5.045 2.691 -0.3733 -0.2860 -0.5444 +40905TIP3 H132778 9.142 5.055 2.691 -0.4008 -0.0018 -0.0578 +40905TIP3 H232779 9.031 4.972 2.631 0.3514 -2.1609 1.4118 +40906TIP3 OH232780 9.833 9.916 1.936 0.5947 -0.3178 0.2463 +40906TIP3 H132781 9.874 9.988 1.985 1.8205 0.0662 -1.2482 +40906TIP3 H232782 9.767 9.959 1.882 1.4328 -0.2518 -0.7624 +40907TIP3 OH232783 8.466 1.922 20.335 0.5132 0.3165 0.1944 +40907TIP3 H132784 8.466 1.826 20.331 2.4135 0.2169 1.4331 +40907TIP3 H232785 8.506 1.949 20.252 0.2230 0.0402 -0.0401 +40908TIP3 OH232786 7.083 6.070 0.088 -0.0398 0.8796 0.8932 +40908TIP3 H132787 7.059 6.120 0.166 -1.9379 1.4490 -0.0042 +40908TIP3 H232788 7.002 6.062 0.038 0.9213 -0.3002 -0.5713 +40909TIP3 OH232789 9.478 7.208 20.940 0.1648 -0.3248 -0.0014 +40909TIP3 H132790 9.454 7.223 20.848 2.3984 -0.2244 -0.6314 +40909TIP3 H232791 9.469 7.293 20.981 -0.3978 -0.2643 -0.2458 +40910TIP3 OH232792 8.478 1.307 19.959 0.1196 -0.1977 0.1246 +40910TIP3 H132793 8.400 1.283 20.008 0.2072 0.5806 0.6679 +40910TIP3 H232794 8.550 1.269 20.010 0.2305 0.8348 0.7755 +40911TIP3 OH232795 7.369 1.591 0.218 0.7434 0.2993 -0.0547 +40911TIP3 H132796 7.326 1.545 0.146 0.0448 1.3939 -0.3528 +40911TIP3 H232797 7.302 1.600 0.285 1.5718 -1.2868 1.0265 +40912TIP3 OH232798 0.252 0.905 2.274 -0.1260 0.3950 -0.5485 +40912TIP3 H132799 0.287 0.978 2.222 2.9973 -0.1860 0.4970 +40912TIP3 H232800 0.235 0.837 2.209 0.4852 0.8075 -1.1631 +40913TIP3 OH232801 1.055 3.453 18.883 0.3652 -0.6256 0.3363 +40913TIP3 H132802 1.091 3.473 18.796 -0.7123 -1.1104 -0.2416 +40913TIP3 H232803 1.044 3.539 18.924 -0.8736 -0.2298 -0.7515 +40914TIP3 OH232804 8.345 0.397 20.430 0.4259 -0.3712 -0.1893 +40914TIP3 H132805 8.307 0.311 20.447 -0.9460 0.0154 -1.1130 +40914TIP3 H232806 8.270 0.452 20.405 1.1943 1.2259 0.8249 +40915TIP3 OH232807 4.942 3.021 20.745 0.3390 -0.3643 -0.0048 +40915TIP3 H132808 4.908 3.027 20.834 0.5170 0.7453 0.0125 +40915TIP3 H232809 4.905 3.098 20.701 1.4746 -0.0572 -0.4588 +40916TIP3 OH232810 8.302 7.614 3.270 -0.0504 0.3119 0.4224 +40916TIP3 H132811 8.329 7.535 3.223 -0.9535 -0.3209 0.9273 +40916TIP3 H232812 8.343 7.605 3.357 0.3484 0.7117 0.2806 +40917TIP3 OH232813 5.234 8.671 19.563 -0.2893 0.5282 0.0837 +40917TIP3 H132814 5.306 8.631 19.611 0.0383 1.4176 0.3569 +40917TIP3 H232815 5.275 8.738 19.508 -0.7562 0.0853 -0.8266 +40918TIP3 OH232816 7.913 9.362 20.950 0.3758 0.0225 -0.9090 +40918TIP3 H132817 7.904 9.268 20.934 -1.1821 -0.1553 0.6180 +40918TIP3 H232818 7.940 9.399 20.866 0.6557 -1.7300 -1.6325 +40919TIP3 OH232819 2.449 11.261 22.413 -0.3198 -0.2770 -0.0075 +40919TIP3 H132820 2.526 11.207 22.396 0.4963 0.6853 0.5398 +40919TIP3 H232821 2.462 11.295 22.502 -2.3135 -1.6155 0.8795 +40920TIP3 OH232822 9.358 9.804 3.788 -0.2773 0.1661 0.3237 +40920TIP3 H132823 9.314 9.720 3.798 1.2124 -0.7156 -0.1192 +40920TIP3 H232824 9.289 9.865 3.763 -1.0021 -1.5650 -2.3027 +40921TIP3 OH232825 1.881 9.353 3.058 0.4624 -0.3035 -0.2462 +40921TIP3 H132826 1.852 9.405 2.983 1.7935 0.1524 -0.4839 +40921TIP3 H232827 1.912 9.271 3.020 3.6343 0.9138 -0.6202 +40922TIP3 OH232828 3.281 9.052 21.904 0.1448 0.1488 -0.5834 +40922TIP3 H132829 3.350 9.078 21.842 0.0826 0.3654 -0.5611 +40922TIP3 H232830 3.262 8.961 21.881 -0.1710 0.3551 -1.1610 +40923TIP3 OH232831 5.659 7.671 1.980 0.1626 -0.4758 -0.1194 +40923TIP3 H132832 5.687 7.620 2.056 2.0522 -0.1330 -0.5565 +40923TIP3 H232833 5.607 7.609 1.928 1.2161 -1.5367 0.0561 +40924TIP3 OH232834 8.786 8.411 21.997 0.2637 0.7050 -0.1396 +40924TIP3 H132835 8.879 8.426 21.981 0.5043 0.9623 1.3426 +40924TIP3 H232836 8.754 8.368 21.917 1.7852 0.0518 -0.4245 +40925TIP3 OH232837 10.848 7.736 3.101 -0.1260 0.4725 0.7550 +40925TIP3 H132838 10.858 7.830 3.119 -2.5001 0.2419 4.0053 +40925TIP3 H232839 10.899 7.693 3.169 0.1341 -0.6485 -0.1199 +40926TIP3 OH232840 4.775 7.154 21.774 0.0820 0.3723 -0.4481 +40926TIP3 H132841 4.722 7.224 21.735 3.1297 1.9657 -2.1282 +40926TIP3 H232842 4.800 7.187 21.860 0.0492 0.5542 -0.5078 +40927TIP3 OH232843 0.327 10.088 3.560 0.7530 -0.6028 -0.0861 +40927TIP3 H132844 0.321 10.017 3.624 0.8583 -0.8763 -0.3797 +40927TIP3 H232845 0.419 10.114 3.560 0.5662 0.1252 0.6533 +40928TIP3 OH232846 2.748 5.961 20.322 -0.2818 -0.1692 -0.2614 +40928TIP3 H132847 2.653 5.959 20.319 -0.2653 -0.6826 -0.5289 +40928TIP3 H232848 2.772 6.043 20.280 -0.6139 0.1038 0.0766 +40929TIP3 OH232849 9.488 9.819 2.399 -0.2108 0.1405 -0.0101 +40929TIP3 H132850 9.576 9.850 2.420 0.1534 -0.6846 -0.3125 +40929TIP3 H232851 9.435 9.899 2.396 0.8630 0.8456 -1.5296 +40930TIP3 OH232852 8.761 5.383 19.371 -0.2185 0.3280 0.5211 +40930TIP3 H132853 8.848 5.368 19.408 0.9861 1.4370 -1.6640 +40930TIP3 H232854 8.701 5.344 19.435 1.8212 -0.0165 2.3587 +40931TIP3 OH232855 11.471 0.489 0.904 0.2582 0.4321 -0.6644 +40931TIP3 H132856 11.428 0.574 0.910 1.1728 0.8389 0.7658 +40931TIP3 H232857 11.514 0.479 0.989 0.6544 -1.1983 -1.0369 +40932TIP3 OH232858 5.757 7.574 20.306 -0.1394 0.2039 0.1937 +40932TIP3 H132859 5.680 7.547 20.256 -2.1354 -0.1686 3.2130 +40932TIP3 H232860 5.821 7.504 20.289 -1.5525 -1.0858 -0.1151 +40933TIP3 OH232861 10.413 0.475 19.383 -0.7408 -0.1663 0.5621 +40933TIP3 H132862 10.436 0.432 19.301 -0.9152 -1.0542 0.9607 +40933TIP3 H232863 10.318 0.466 19.390 -1.2141 2.6992 -0.6409 +40934TIP3 OH232864 7.052 2.045 22.250 0.1965 0.0758 -0.2252 +40934TIP3 H132865 7.103 1.987 22.193 -0.9547 -1.2210 0.0032 +40934TIP3 H232866 7.090 2.131 22.236 2.1137 -0.7449 -0.4199 +40935TIP3 OH232867 8.468 11.528 20.497 0.1070 0.5752 0.4451 +40935TIP3 H132868 8.497 11.438 20.481 -0.6258 0.6503 -1.5477 +40935TIP3 H232869 8.549 11.575 20.520 1.0051 -0.0319 -1.2528 +40936TIP3 OH232870 9.938 2.784 21.530 -0.4925 0.3428 0.4567 +40936TIP3 H132871 9.858 2.738 21.555 -0.4880 -0.2296 -0.5124 +40936TIP3 H232872 9.994 2.780 21.608 -1.1451 0.1521 0.9161 +40937TIP3 OH232873 3.551 8.979 0.056 -0.2702 -0.3098 0.5529 +40937TIP3 H132874 3.569 8.961 -0.036 -1.1961 -0.3242 0.3616 +40937TIP3 H232875 3.457 8.996 0.059 -0.1583 0.2247 1.4142 +40938TIP3 OH232876 10.267 5.330 21.565 -0.7004 -0.4247 0.7031 +40938TIP3 H132877 10.355 5.343 21.532 -1.5433 3.8687 -0.4487 +40938TIP3 H232878 10.270 5.361 21.655 -1.0595 0.0035 0.5729 +40939TIP3 OH232879 9.335 7.825 19.469 -0.3382 -0.1495 -0.0778 +40939TIP3 H132880 9.405 7.784 19.419 -1.5495 -0.1906 -1.8292 +40939TIP3 H232881 9.366 7.825 19.560 1.5455 -0.9014 -0.6911 +40940TIP3 OH232882 3.705 9.854 0.027 -0.2766 0.1786 -0.3182 +40940TIP3 H132883 3.795 9.850 -0.005 0.6233 -0.1126 2.0571 +40940TIP3 H232884 3.704 9.930 0.086 -1.1923 -0.5834 0.6957 +40941TIP3 OH232885 6.211 0.865 0.583 0.3532 0.2131 -0.4757 +40941TIP3 H132886 6.157 0.938 0.614 1.6084 1.2905 -0.7647 +40941TIP3 H232887 6.288 0.907 0.545 1.0685 -1.2751 -0.7042 +40942TIP3 OH232888 10.377 3.402 0.902 -0.2517 0.6902 -0.2866 +40942TIP3 H132889 10.435 3.357 0.964 0.7471 0.6077 -1.2517 +40942TIP3 H232890 10.415 3.489 0.892 -0.8579 0.9688 -0.1950 +40943TIP3 OH232891 1.662 9.122 0.298 -0.3918 -0.5313 -0.2994 +40943TIP3 H132892 1.643 9.056 0.364 0.0042 0.6803 1.0678 +40943TIP3 H232893 1.641 9.080 0.215 -0.6734 -2.1715 0.5727 +40944TIP3 OH232894 1.685 11.394 2.065 -0.3412 0.2912 0.5058 +40944TIP3 H132895 1.741 11.336 2.117 0.0688 -0.3021 -0.5822 +40944TIP3 H232896 1.741 11.423 1.993 -1.7655 -1.3655 -1.3614 +40945TIP3 OH232897 11.002 3.668 19.831 -0.0738 -0.5077 -0.0640 +40945TIP3 H132898 11.024 3.672 19.925 -1.0871 -0.1064 0.1704 +40945TIP3 H232899 11.048 3.742 19.793 1.3826 -1.4021 -0.1302 +40946TIP3 OH232900 5.699 5.465 0.930 -0.5446 0.2239 0.2591 +40946TIP3 H132901 5.715 5.414 1.009 0.6277 1.8073 1.1156 +40946TIP3 H232902 5.650 5.541 0.961 -1.0382 0.3180 -0.7382 +40947TIP3 OH232903 4.701 10.497 20.854 0.8782 -0.1752 0.1632 +40947TIP3 H132904 4.667 10.570 20.905 -2.3591 -1.7799 0.5442 +40947TIP3 H232905 4.785 10.477 20.895 -0.5121 0.0786 3.4483 +40948TIP3 OH232906 9.879 5.666 19.054 0.6524 0.1090 0.4619 +40948TIP3 H132907 9.803 5.711 19.090 -0.7442 -1.3874 -0.4838 +40948TIP3 H232908 9.872 5.679 18.960 0.8011 -1.1810 0.2578 +40949TIP3 OH232909 6.255 9.000 20.302 -0.1412 -0.0170 0.6404 +40949TIP3 H132910 6.347 9.025 20.302 -0.5143 1.4904 1.9376 +40949TIP3 H232911 6.253 8.915 20.347 0.6359 -0.2244 0.2963 +40950TIP3 OH232912 10.955 9.451 21.230 0.5070 -0.2881 0.0963 +40950TIP3 H132913 10.873 9.412 21.261 0.0330 0.1864 -0.5587 +40950TIP3 H232914 11.018 9.378 21.233 0.2486 -0.4880 1.2605 +40951TIP3 OH232915 7.942 11.118 0.079 0.5111 0.3319 0.4209 +40951TIP3 H132916 7.975 11.085 -0.005 0.4299 0.5154 0.3168 +40951TIP3 H232917 7.849 11.135 0.063 0.4530 0.1784 0.6043 +40952TIP3 OH232918 4.011 0.985 0.055 -0.4602 0.9453 -0.5419 +40952TIP3 H132919 4.012 0.889 0.050 0.5042 0.9326 -0.3336 +40952TIP3 H232920 3.931 1.005 0.103 -0.3592 0.2044 -0.0421 +40953TIP3 OH232921 9.960 2.479 19.376 0.3571 0.0972 -0.6004 +40953TIP3 H132922 10.026 2.457 19.311 0.4742 0.2859 -0.5488 +40953TIP3 H232923 9.935 2.395 19.415 -0.8017 -0.1929 -1.9102 +40954TIP3 OH232924 10.755 0.626 2.437 -0.1670 0.4302 -0.2428 +40954TIP3 H132925 10.776 0.650 2.347 0.6195 0.5394 -0.0363 +40954TIP3 H232926 10.776 0.704 2.488 -1.1441 0.5663 -0.0229 +40955TIP3 OH232927 4.464 2.499 21.082 -0.7682 0.0822 -0.3869 +40955TIP3 H132928 4.402 2.565 21.114 -2.0625 -1.4549 0.4471 +40955TIP3 H232929 4.455 2.426 21.144 1.0339 -0.6595 -0.9443 +40956TIP3 OH232930 7.597 8.379 21.566 0.2721 -0.5562 0.5735 +40956TIP3 H132931 7.590 8.473 21.584 0.5403 -0.8102 2.1568 +40956TIP3 H232932 7.644 8.374 21.483 0.3345 0.7087 0.5081 +40957TIP3 OH232933 9.489 2.140 21.634 -0.2412 0.0437 0.4112 +40957TIP3 H132934 9.539 2.127 21.714 -1.7068 0.5709 1.4519 +40957TIP3 H232935 9.400 2.114 21.657 -0.4364 -1.1378 -1.4665 +40958TIP3 OH232936 10.123 3.394 20.739 0.5745 0.1022 0.1512 +40958TIP3 H132937 10.172 3.474 20.722 1.4379 0.1313 2.3552 +40958TIP3 H232938 10.191 3.327 20.754 -0.1254 -0.9125 -1.0395 +40959TIP3 OH232939 1.700 6.308 21.584 -0.3987 0.0421 -0.0479 +40959TIP3 H132940 1.648 6.352 21.650 2.2551 -0.5373 2.6325 +40959TIP3 H232941 1.732 6.378 21.527 -1.9523 0.6565 -0.2026 +40960TIP3 OH232942 7.863 10.082 21.944 -0.1725 -0.3420 -0.1740 +40960TIP3 H132943 7.813 10.006 21.972 -0.1775 0.1604 1.2676 +40960TIP3 H232944 7.952 10.066 21.976 -0.2071 0.3056 0.2786 +40961TIP3 OH232945 9.009 4.825 19.742 -0.1521 -0.0464 -0.1045 +40961TIP3 H132946 8.973 4.788 19.823 0.4146 -0.2260 0.0719 +40961TIP3 H232947 9.044 4.749 19.695 0.3986 0.1729 -0.0576 +40962TIP3 OH232948 3.948 11.117 0.078 0.3785 0.1598 -0.0549 +40962TIP3 H132949 3.919 11.028 0.055 0.4304 0.2928 -0.6554 +40962TIP3 H232950 3.897 11.174 0.020 -1.0676 0.6693 1.6367 +40963TIP3 OH232951 11.121 2.668 18.564 -0.1684 0.0549 0.1383 +40963TIP3 H132952 11.124 2.580 18.527 -0.7919 0.1737 -0.2089 +40963TIP3 H232953 11.147 2.656 18.655 0.9199 -0.3054 -0.2032 +40964TIP3 OH232954 4.276 11.418 0.051 -0.2008 -0.3578 0.2672 +40964TIP3 H132955 4.356 11.458 0.084 -0.4609 0.2696 0.1593 +40964TIP3 H232956 4.275 11.331 0.089 0.3594 -0.2467 0.5475 +40965TIP3 OH232957 2.660 7.326 20.314 -0.3236 -0.1471 0.2696 +40965TIP3 H132958 2.713 7.404 20.331 -0.7206 -0.0931 1.3212 +40965TIP3 H232959 2.723 7.253 20.317 -0.3728 -0.1485 2.1187 +40966TIP3 OH232960 0.998 8.292 20.281 0.5037 0.0135 0.2575 +40966TIP3 H132961 1.065 8.225 20.265 0.4625 -0.4353 1.8633 +40966TIP3 H232962 0.915 8.246 20.273 0.4567 0.0175 0.7335 +40967TIP3 OH232963 2.052 4.427 3.290 0.3143 -0.2994 0.2852 +40967TIP3 H132964 2.105 4.375 3.229 0.2972 -0.2979 0.2687 +40967TIP3 H232965 2.008 4.491 3.234 -0.0919 -0.6187 0.2333 +40968TIP3 OH232966 6.216 7.812 21.459 -0.2489 0.0580 0.0753 +40968TIP3 H132967 6.128 7.849 21.465 0.0895 1.0261 -0.7931 +40968TIP3 H232968 6.203 7.727 21.416 -0.7829 0.0742 0.2000 +40969TIP3 OH232969 8.657 9.265 20.167 0.0401 0.3413 0.2906 +40969TIP3 H132970 8.696 9.256 20.080 -0.7068 0.8666 -0.1126 +40969TIP3 H232971 8.608 9.183 20.180 0.3531 0.1582 0.3247 +40970TIP3 OH232972 3.792 1.216 21.068 0.1323 0.1358 0.2616 +40970TIP3 H132973 3.707 1.191 21.033 0.8035 -0.2134 -1.2156 +40970TIP3 H232974 3.793 1.183 21.158 -0.7285 -1.1581 -0.1815 +40971TIP3 OH232975 5.940 1.381 1.190 -0.3479 -0.0680 0.1698 +40971TIP3 H132976 6.018 1.409 1.143 -1.0913 0.0937 -1.0205 +40971TIP3 H232977 5.941 1.285 1.182 0.2887 -0.1385 1.0870 +40972TIP3 OH232978 1.347 6.214 20.201 -0.5242 -0.7491 -0.1421 +40972TIP3 H132979 1.389 6.300 20.195 -1.4783 -0.0011 2.3390 +40972TIP3 H232980 1.412 6.153 20.165 0.6853 0.8573 -0.8161 +40973TIP3 OH232981 8.801 5.669 19.442 0.8440 -0.0880 0.0704 +40973TIP3 H132982 8.792 5.582 19.405 -2.0554 0.6556 -1.2796 +40973TIP3 H232983 8.866 5.713 19.387 0.2746 -0.5729 -1.0209 +40974TIP3 OH232984 11.276 6.073 1.143 -0.2149 -0.0903 -0.0730 +40974TIP3 H132985 11.239 6.000 1.093 0.4610 0.0344 -0.7683 +40974TIP3 H232986 11.357 6.095 1.097 1.2740 -1.0105 1.9646 +40975TIP3 OH232987 2.467 1.716 0.635 -0.7250 0.0003 -0.5221 +40975TIP3 H132988 2.430 1.645 0.687 -1.0807 0.6045 0.0706 +40975TIP3 H232989 2.505 1.673 0.558 -1.2850 -0.7852 -0.3685 +40976TIP3 OH232990 8.412 4.568 20.760 -0.3735 0.0503 -1.1628 +40976TIP3 H132991 8.431 4.484 20.719 -1.7874 0.4141 -2.6532 +40976TIP3 H232992 8.481 4.627 20.729 0.5794 -0.5088 -0.1685 +40977TIP3 OH232993 1.198 5.258 1.758 -0.6044 0.0746 -0.2100 +40977TIP3 H132994 1.144 5.220 1.688 -0.4982 1.5459 -1.1203 +40977TIP3 H232995 1.140 5.259 1.834 -0.9774 -0.8118 -0.4621 +40978TIP3 OH232996 9.249 9.492 2.250 -0.3036 -0.0746 0.7188 +40978TIP3 H132997 9.258 9.577 2.209 -0.8209 -0.0813 0.5783 +40978TIP3 H232998 9.160 9.492 2.286 -1.1227 -1.3349 -1.1461 +40979TIP3 OH232999 11.159 9.541 1.521 0.2556 -0.3696 0.2327 +40979TIP3 H133000 11.208 9.583 1.592 -0.5684 -0.6266 0.9710 +40979TIP3 H233001 11.204 9.458 1.506 1.5579 0.4857 -0.8491 +40980TIP3 OH233002 9.869 2.075 20.084 -0.1352 -0.0655 -0.5067 +40980TIP3 H133003 9.895 2.051 20.172 1.7732 0.5194 -0.8618 +40980TIP3 H233004 9.792 2.021 20.066 -1.1206 0.4417 1.8073 +40981TIP3 OH233005 6.995 10.304 0.107 0.1304 -0.3012 1.1081 +40981TIP3 H133006 7.059 10.243 0.145 -0.8188 -0.7313 2.0582 +40981TIP3 H233007 7.037 10.334 0.026 1.6592 -0.3565 1.8286 +40982TIP3 OH233008 5.088 2.127 0.381 0.5760 0.2242 0.5805 +40982TIP3 H133009 5.151 2.127 0.453 0.6618 0.4493 0.5079 +40982TIP3 H233010 5.085 2.219 0.352 2.0835 -0.1737 -1.0098 +40983TIP3 OH233011 2.808 10.214 1.865 -0.1136 -0.5628 0.6535 +40983TIP3 H133012 2.822 10.257 1.949 -0.0236 -0.9648 0.8482 +40983TIP3 H233013 2.742 10.267 1.820 0.0201 -0.2091 0.8757 +40984TIP3 OH233014 10.838 2.374 2.275 0.0825 0.4047 -0.0255 +40984TIP3 H133015 10.892 2.360 2.353 -2.8744 -0.9081 1.9611 +40984TIP3 H233016 10.855 2.298 2.220 2.6032 1.5987 -1.0906 +40985TIP3 OH233017 8.150 0.906 22.404 -0.0865 -0.1518 1.1392 +40985TIP3 H133018 8.238 0.871 22.420 2.0796 3.7664 -0.8657 +40985TIP3 H233019 8.129 0.879 22.315 0.6158 1.5853 0.4113 +40986TIP3 OH233020 2.679 8.966 20.967 -0.2740 -0.0432 0.2430 +40986TIP3 H133021 2.632 9.009 21.038 -0.1589 -0.4400 0.5661 +40986TIP3 H233022 2.664 9.021 20.891 -0.4463 0.3583 0.5631 +40987TIP3 OH233023 0.897 3.147 3.131 -0.5497 -0.7280 -0.7757 +40987TIP3 H133024 0.979 3.190 3.105 -0.4174 -1.2320 -1.2087 +40987TIP3 H233025 0.904 3.136 3.225 -1.3963 1.9094 -0.3131 +40988TIP3 OH233026 10.571 9.878 20.754 0.3508 -0.1583 0.5401 +40988TIP3 H133027 10.650 9.907 20.707 -0.1435 -0.1944 -0.3199 +40988TIP3 H233028 10.499 9.924 20.712 -0.3464 -1.8329 -0.1679 +40989TIP3 OH233029 8.432 5.705 22.429 -0.0188 -0.3250 -0.5605 +40989TIP3 H133030 8.370 5.633 22.437 -0.1474 -0.2165 -0.5905 +40989TIP3 H233031 8.486 5.682 22.353 1.7978 -1.8043 1.0541 +40990TIP3 OH233032 3.727 4.478 2.442 0.6048 -0.1014 0.4416 +40990TIP3 H133033 3.667 4.529 2.496 2.8493 1.6528 1.4632 +40990TIP3 H233034 3.744 4.399 2.493 -0.6195 -0.4989 0.2478 +40991TIP3 OH233035 10.627 2.484 21.681 -0.5490 -0.0774 0.0199 +40991TIP3 H133036 10.633 2.477 21.777 1.1687 -0.2857 -0.0869 +40991TIP3 H233037 10.640 2.577 21.664 1.4496 -0.3397 -0.1195 +40992TIP3 OH233038 1.127 6.117 19.517 0.2981 0.5695 0.1931 +40992TIP3 H133039 1.206 6.122 19.463 0.2155 -0.5081 -0.0497 +40992TIP3 H233040 1.159 6.123 19.607 0.7954 -0.9994 0.1503 +40993TIP3 OH233041 5.951 6.421 3.518 -0.2751 -0.0223 -0.2049 +40993TIP3 H133042 5.978 6.347 3.463 1.1274 -0.6115 1.2018 +40993TIP3 H233043 6.018 6.426 3.587 -0.6136 2.2423 0.0484 +40994TIP3 OH233044 10.564 10.326 20.253 -0.0809 -0.0095 0.0299 +40994TIP3 H133045 10.558 10.420 20.237 0.2652 0.2761 1.4017 +40994TIP3 H233046 10.630 10.317 20.322 -0.1656 -1.2534 -0.0164 +40995TIP3 OH233047 8.777 4.998 18.944 0.2189 -0.4715 -0.1636 +40995TIP3 H133048 8.720 4.967 19.014 1.3949 0.4185 1.2475 +40995TIP3 H233049 8.820 4.920 18.910 -0.8961 -0.9965 -0.4120 +40996TIP3 OH233050 10.429 7.814 0.461 0.2526 0.2551 0.2932 +40996TIP3 H133051 10.469 7.899 0.475 -0.3207 0.2632 2.0734 +40996TIP3 H233052 10.450 7.764 0.539 -2.3242 -0.0679 0.8730 +40997TIP3 OH233053 8.179 2.639 20.846 -0.2659 0.1169 -0.5953 +40997TIP3 H133054 8.268 2.608 20.832 0.8798 2.8794 -0.0687 +40997TIP3 H233055 8.177 2.666 20.938 -1.6401 0.1342 -0.6036 +40998TIP3 OH233056 2.769 8.381 19.565 0.0606 -0.1158 0.1889 +40998TIP3 H133057 2.794 8.383 19.657 0.8252 -0.2408 -0.0133 +40998TIP3 H233058 2.801 8.465 19.530 1.0003 -0.6570 -0.2739 +40999TIP3 OH233059 6.567 10.815 21.428 -0.1478 0.3158 0.0153 +40999TIP3 H133060 6.606 10.771 21.503 1.6196 1.5944 -0.0840 +40999TIP3 H233061 6.478 10.780 21.423 0.6684 -2.1036 0.7966 +41000TIP3 OH233062 1.302 9.057 2.221 -0.1122 -0.0488 0.3046 +41000TIP3 H133063 1.231 8.993 2.225 -1.7179 1.1898 -3.6836 +41000TIP3 H233064 1.276 9.126 2.283 -3.2228 0.9176 -1.8104 +41001TIP3 OH233065 5.612 7.720 0.914 -0.1779 -0.0930 -0.0813 +41001TIP3 H133066 5.560 7.795 0.942 -0.6506 0.6035 -2.5557 +41001TIP3 H233067 5.678 7.757 0.855 0.9221 -1.3905 0.2773 +41002TIP3 OH233068 2.014 8.270 1.260 -0.6524 -0.2883 -0.4309 +41002TIP3 H133069 1.934 8.260 1.209 0.2783 0.6535 -2.1974 +41002TIP3 H233070 2.078 8.304 1.197 1.0665 -0.7676 0.9733 +41003TIP3 OH233071 1.864 9.424 19.205 -0.0400 -0.1073 0.0562 +41003TIP3 H133072 1.831 9.500 19.157 1.6574 1.1940 0.8292 +41003TIP3 H233073 1.802 9.414 19.278 1.3467 2.6286 1.7974 +41004TIP3 OH233074 2.855 10.237 0.984 0.6832 0.0001 -0.1533 +41004TIP3 H133075 2.838 10.281 1.068 1.7614 1.9517 -0.8739 +41004TIP3 H233076 2.783 10.176 0.974 0.1640 0.1862 1.8852 +41005TIP3 OH233077 10.512 6.634 18.904 0.4910 0.1876 0.1169 +41005TIP3 H133078 10.600 6.632 18.865 -0.3738 0.1197 -1.9912 +41005TIP3 H233079 10.454 6.604 18.834 -1.3875 1.6096 0.9642 +41006TIP3 OH233080 7.218 0.504 21.306 0.2678 -0.0309 -0.4106 +41006TIP3 H133081 7.166 0.439 21.353 2.0548 -0.2160 1.4453 +41006TIP3 H233082 7.159 0.580 21.298 -1.6224 -1.5536 -2.0469 +41007TIP3 OH233083 0.155 3.626 2.189 -0.1076 0.1526 -0.8362 +41007TIP3 H133084 0.214 3.582 2.128 -1.8995 -0.6581 -2.0666 +41007TIP3 H233085 0.108 3.691 2.136 0.2979 1.4456 0.3124 +41008TIP3 OH233086 0.412 9.614 21.672 -0.3163 0.0477 0.3089 +41008TIP3 H133087 0.338 9.658 21.715 0.8642 2.5854 -0.0232 +41008TIP3 H233088 0.376 9.582 21.589 -1.2123 0.7062 0.4208 +41009TIP3 OH233089 10.913 5.753 2.218 -0.7690 -0.4975 -0.0766 +41009TIP3 H133090 10.987 5.752 2.279 1.0692 0.1600 -2.1675 +41009TIP3 H233091 10.922 5.673 2.167 -0.2598 0.5467 -1.6894 +41010TIP3 OH233092 3.133 10.634 19.662 0.3568 -0.7631 -0.3825 +41010TIP3 H133093 3.218 10.640 19.707 -0.2634 -1.1404 0.9009 +41010TIP3 H233094 3.122 10.540 19.645 0.1594 -0.7273 -0.4479 +41011TIP3 OH233095 1.816 4.135 20.382 -0.5280 -0.1839 -0.1368 +41011TIP3 H133096 1.726 4.105 20.377 -0.2873 -0.9692 0.0879 +41011TIP3 H233097 1.845 4.140 20.291 -0.7210 -0.1452 -0.1960 +41012TIP3 OH233098 7.559 10.065 19.088 0.3209 0.1317 -0.4169 +41012TIP3 H133099 7.541 10.125 19.161 -0.9140 -0.8781 0.1573 +41012TIP3 H233100 7.489 10.082 19.025 -0.1565 -0.8021 -0.1654 +41013TIP3 OH233101 6.994 11.040 18.759 -0.1766 -0.7816 0.4170 +41013TIP3 H133102 6.911 10.993 18.763 -1.5384 1.2457 -1.6161 +41013TIP3 H233103 6.973 11.129 18.787 1.2512 -0.1685 -0.3329 +41014TIP3 OH233104 2.640 10.898 21.018 -0.0532 -0.8407 -0.4348 +41014TIP3 H133105 2.612 10.932 20.933 1.1479 -0.9796 -0.9047 +41014TIP3 H233106 2.589 10.818 21.030 -1.8105 0.2656 -0.0084 +41015TIP3 OH233107 1.916 3.393 19.043 0.6786 -0.0764 -0.0725 +41015TIP3 H133108 2.004 3.391 19.004 -0.3325 -0.6705 -2.5317 +41015TIP3 H233109 1.862 3.436 18.976 -0.9716 0.0296 1.2643 +41016TIP3 OH233110 1.277 4.787 19.638 -0.2135 -0.0048 0.2939 +41016TIP3 H133111 1.277 4.752 19.727 -0.5620 -0.4325 0.1320 +41016TIP3 H233112 1.250 4.878 19.648 -0.6413 -0.1620 0.5899 +41017TIP3 OH233113 4.174 6.751 20.579 -0.1491 0.0822 -0.5959 +41017TIP3 H133114 4.111 6.775 20.647 -1.7658 0.4680 -2.1565 +41017TIP3 H233115 4.151 6.805 20.504 0.3418 -1.6638 -2.0874 +41018TIP3 OH233116 0.192 8.643 0.167 -0.4204 0.4204 -0.1282 +41018TIP3 H133117 0.212 8.632 0.074 0.4727 -0.5339 0.1615 +41018TIP3 H233118 0.128 8.575 0.187 -0.9866 0.9403 -0.1510 +41019TIP3 OH233119 8.695 11.346 19.253 -0.4739 0.3076 -0.2068 +41019TIP3 H133120 8.788 11.324 19.257 -0.0219 1.4484 -2.5241 +41019TIP3 H233121 8.656 11.274 19.204 -0.8389 -0.1694 0.7658 +41020TIP3 OH233122 7.929 1.423 19.679 -0.2534 0.0257 0.0489 +41020TIP3 H133123 7.869 1.350 19.695 -0.5111 0.0938 -0.5631 +41020TIP3 H233124 8.013 1.393 19.713 0.0140 -1.1968 -1.5871 +41021TIP3 OH233125 0.798 5.402 1.512 -0.0138 0.0080 0.1907 +41021TIP3 H133126 0.744 5.343 1.460 0.4546 -1.5916 1.4207 +41021TIP3 H233127 0.739 5.474 1.534 -0.8575 -0.3810 -0.6837 +41022TIP3 OH233128 10.809 9.946 22.280 -0.1111 0.6165 -0.4214 +41022TIP3 H133129 10.893 9.906 22.301 -0.6577 -0.2126 0.2119 +41022TIP3 H233130 10.751 9.873 22.260 -0.8271 1.1549 -0.3585 +41023TIP3 OH233131 5.007 0.807 19.424 0.4350 -0.2828 -0.0638 +41023TIP3 H133132 5.096 0.780 19.448 1.1135 2.2444 0.4982 +41023TIP3 H233133 5.002 0.791 19.330 1.1972 -1.1732 0.0357 +41024TIP3 OH233134 6.590 0.606 1.569 0.0633 -1.1108 0.2700 +41024TIP3 H133135 6.557 0.517 1.570 -0.6747 -0.8643 2.0260 +41024TIP3 H233136 6.591 0.633 1.661 0.6597 0.5468 -0.1700 +41025TIP3 OH233137 7.475 3.588 20.504 0.0898 0.3724 0.3054 +41025TIP3 H133138 7.486 3.561 20.413 0.2442 0.7841 0.1978 +41025TIP3 H233139 7.515 3.517 20.555 -0.9301 -0.3624 0.1028 +41026TIP3 OH233140 3.845 3.489 1.394 0.1448 0.1173 -0.2420 +41026TIP3 H133141 3.917 3.530 1.442 0.6754 -0.1412 -0.8022 +41026TIP3 H233142 3.774 3.552 1.399 0.6030 0.6376 -0.1694 +41027TIP3 OH233143 5.132 6.246 2.486 -0.3111 0.5218 0.1108 +41027TIP3 H133144 5.090 6.288 2.411 -0.7410 0.5199 0.3473 +41027TIP3 H233145 5.114 6.304 2.560 -0.8748 -0.0538 0.4303 +41028TIP3 OH233146 6.885 10.233 18.880 0.1148 -0.2752 -0.7797 +41028TIP3 H133147 6.978 10.250 18.890 -0.0565 0.1114 0.3159 +41028TIP3 H233148 6.880 10.150 18.833 0.9821 1.1064 -3.4685 +41029TIP3 OH233149 8.035 10.756 0.975 -0.2306 -0.3260 -0.1425 +41029TIP3 H133150 7.953 10.726 0.936 -0.0721 0.2049 -0.8960 +41029TIP3 H233151 8.022 10.746 1.069 -1.3521 0.2414 -0.2273 +41030TIP3 OH233152 6.479 5.404 3.974 -0.0890 0.2903 -0.6181 +41030TIP3 H133153 6.438 5.359 3.900 -1.1614 0.8599 -0.3947 +41030TIP3 H233154 6.555 5.448 3.936 -0.8065 0.8392 -1.4652 +41031TIP3 OH233155 9.946 7.405 22.041 0.5680 0.5248 0.1860 +41031TIP3 H133156 9.906 7.349 22.108 -1.9313 0.8501 -0.9337 +41031TIP3 H233157 10.032 7.428 22.077 -0.2126 -0.2544 2.7449 +41032TIP3 OH233158 3.313 1.075 21.141 0.4761 0.4426 0.6616 +41032TIP3 H133159 3.289 1.165 21.161 0.1962 0.2949 0.9976 +41032TIP3 H233160 3.230 1.031 21.123 0.7103 0.5987 -0.9953 +41033TIP3 OH233161 7.190 3.297 19.978 0.1418 -1.0253 -0.5209 +41033TIP3 H133162 7.190 3.306 20.073 1.6896 -1.8456 -0.4076 +41033TIP3 H233163 7.126 3.228 19.961 -0.6824 -0.3684 -0.1556 +41034TIP3 OH233164 3.670 1.800 20.582 -0.4594 0.0377 0.3545 +41034TIP3 H133165 3.601 1.771 20.641 0.1257 -0.2971 0.8787 +41034TIP3 H233166 3.632 1.876 20.537 -0.7118 0.6463 1.5685 +41035TIP3 OH233167 8.942 2.475 19.612 -0.1908 -0.1857 0.2964 +41035TIP3 H133168 8.884 2.408 19.648 1.7949 -0.4083 3.4213 +41035TIP3 H233169 8.921 2.554 19.662 1.4467 -0.0215 0.7726 +41036TIP3 OH233170 2.858 9.169 20.323 0.1449 0.2741 -0.3344 +41036TIP3 H133171 2.819 9.098 20.271 0.6068 -0.9469 0.9034 +41036TIP3 H233172 2.933 9.198 20.270 0.8055 -1.1672 -0.2574 +41037TIP3 OH233173 1.480 3.504 18.246 -0.1804 0.0378 -0.8948 +41037TIP3 H133174 1.390 3.537 18.246 -1.9289 -4.0800 0.8944 +41037TIP3 H233175 1.482 3.440 18.175 0.6310 -1.4860 0.4566 +41038TIP3 OH233176 1.346 7.692 19.978 -0.5306 -0.1781 -0.1040 +41038TIP3 H133177 1.336 7.672 19.885 1.2839 1.7326 -0.7916 +41038TIP3 H233178 1.365 7.607 20.019 -1.0136 -0.9984 -1.5119 +41039TIP3 OH233179 0.564 0.266 19.929 -0.2645 -0.4088 -0.0453 +41039TIP3 H133180 0.525 0.249 20.015 0.4578 -0.2729 0.3144 +41039TIP3 H233181 0.525 0.349 19.901 0.1218 -0.0311 0.5251 +41040TIP3 OH233182 8.567 3.372 1.084 0.2920 0.2076 0.3613 +41040TIP3 H133183 8.655 3.408 1.074 -0.1920 1.2733 -0.2226 +41040TIP3 H233184 8.573 3.284 1.048 1.1041 0.3044 0.2442 +41041TIP3 OH233185 0.736 3.205 19.738 0.0093 -0.4795 0.7138 +41041TIP3 H133186 0.724 3.166 19.825 0.6997 -0.0115 1.0309 +41041TIP3 H233187 0.687 3.148 19.679 -1.0810 -0.3842 1.5101 +41042TIP3 OH233188 1.573 9.728 2.660 0.2878 -0.0246 -0.4280 +41042TIP3 H133189 1.654 9.741 2.710 0.0884 -0.5678 0.0493 +41042TIP3 H233190 1.567 9.633 2.648 -0.9841 -0.1250 0.7514 +41043TIP3 OH233191 10.677 8.386 20.864 -0.4988 0.0734 -0.1946 +41043TIP3 H133192 10.684 8.457 20.928 0.3007 0.9298 -1.2020 +41043TIP3 H233193 10.680 8.429 20.779 0.6612 -1.2056 -0.8420 +41044TIP3 OH233194 5.063 7.504 19.893 0.9977 0.1225 0.2635 +41044TIP3 H133195 5.132 7.439 19.909 0.8839 -0.3222 -1.0169 +41044TIP3 H233196 5.067 7.521 19.799 0.2729 1.1351 0.4056 +41045TIP3 OH233197 1.460 10.465 20.288 0.8485 0.6654 0.0939 +41045TIP3 H133198 1.529 10.488 20.351 1.0793 -3.3492 1.5913 +41045TIP3 H233199 1.507 10.427 20.214 0.3540 0.3040 -0.0383 +41046TIP3 OH233200 7.018 3.084 18.983 0.2839 0.3123 0.4755 +41046TIP3 H133201 6.926 3.063 18.999 0.3183 0.9411 1.5559 +41046TIP3 H233202 7.037 3.156 19.044 1.4285 0.3338 0.1024 +41047TIP3 OH233203 1.524 10.285 19.719 0.2868 0.1842 0.0330 +41047TIP3 H133204 1.486 10.222 19.780 3.4888 -2.4035 -0.3608 +41047TIP3 H233205 1.589 10.332 19.770 -1.7406 3.0382 0.1972 +41048TIP3 OH233206 11.390 10.033 20.035 0.3536 -0.2002 0.0042 +41048TIP3 H133207 11.401 10.087 19.957 3.3757 -2.5763 -1.4611 +41048TIP3 H233208 11.439 10.079 20.103 0.9918 0.0163 -0.5877 +41049TIP3 OH233209 6.041 11.491 19.734 -0.6162 -0.0324 -0.0477 +41049TIP3 H133210 6.051 11.460 19.825 -0.2670 0.8446 0.2252 +41049TIP3 H233211 6.129 11.482 19.697 -0.1957 1.7092 0.4078 +41050TIP3 OH233212 10.636 6.238 19.058 -0.1528 -0.0478 -0.0453 +41050TIP3 H133213 10.691 6.166 19.088 -1.3754 -1.1818 -0.4901 +41050TIP3 H233214 10.693 6.289 19.000 0.8710 -0.3414 0.6731 +41051TIP3 OH233215 2.811 1.895 21.270 0.8725 0.2123 -0.4420 +41051TIP3 H133216 2.829 1.828 21.204 0.6338 0.7027 -1.0180 +41051TIP3 H233217 2.898 1.925 21.299 1.0007 0.8978 -1.4783 +41052TIP3 OH233218 5.751 10.577 20.401 -0.3323 -0.4757 0.3223 +41052TIP3 H133219 5.735 10.608 20.313 2.2331 0.9923 0.2970 +41052TIP3 H233220 5.698 10.633 20.457 -1.2875 -0.8468 -0.1908 +41053TIP3 OH233221 2.411 1.895 22.460 0.5037 -0.3071 -0.1981 +41053TIP3 H133222 2.465 1.830 22.414 0.4082 -0.9149 0.5135 +41053TIP3 H233223 2.406 1.970 22.401 2.2045 -0.2039 -0.2422 +41054TIP3 OH233224 5.835 7.618 1.535 -0.3890 0.2589 -0.2774 +41054TIP3 H133225 5.858 7.604 1.627 2.2493 -0.4906 -0.9624 +41054TIP3 H233226 5.860 7.709 1.518 -0.9299 0.4145 -0.2530 +41055TIP3 OH233227 2.797 8.199 0.769 -0.4624 -0.4983 0.7156 +41055TIP3 H133228 2.845 8.119 0.746 -0.5902 -0.7515 1.2917 +41055TIP3 H233229 2.830 8.222 0.856 -0.9687 -0.3565 0.8744 +41056TIP3 OH233230 3.616 1.965 18.877 -0.2049 -0.1539 -0.4163 +41056TIP3 H133231 3.689 1.996 18.930 -0.1667 -0.1070 -0.4958 +41056TIP3 H233232 3.554 1.928 18.940 0.8114 -2.1103 -0.5093 +41057TIP3 OH233233 6.457 2.115 1.116 0.0765 0.0590 -0.0217 +41057TIP3 H133234 6.524 2.140 1.052 -1.4314 -0.6006 -1.9197 +41057TIP3 H233235 6.467 2.021 1.125 0.5304 0.1954 1.0614 +41058TIP3 OH233236 10.069 4.200 2.295 -0.1720 0.0229 0.0684 +41058TIP3 H133237 10.053 4.170 2.384 0.8170 -0.5606 0.0621 +41058TIP3 H233238 10.164 4.193 2.284 -0.1424 1.2056 -0.6400 +41059TIP3 OH233239 10.868 7.600 20.578 -0.1004 0.4728 -0.2315 +41059TIP3 H133240 10.786 7.601 20.527 -1.6629 1.0089 2.1095 +41059TIP3 H233241 10.844 7.556 20.660 1.8343 1.1395 0.7492 +41060TIP3 OH233242 9.910 8.619 22.262 0.3841 -0.9477 -0.1481 +41060TIP3 H133243 9.948 8.636 22.176 0.1442 2.1396 0.2633 +41060TIP3 H233244 9.935 8.694 22.316 -0.4342 -2.2235 2.1772 +41061TIP3 OH233245 10.148 6.891 3.063 -0.0427 -0.1361 -0.1578 +41061TIP3 H133246 10.199 6.917 2.986 0.5085 -0.6273 0.0303 +41061TIP3 H233247 10.160 6.796 3.068 0.6544 -0.0050 1.0366 +41062TIP3 OH233248 3.191 4.056 20.514 -0.5004 0.5110 0.3378 +41062TIP3 H133249 3.193 4.000 20.436 1.2234 2.0582 -0.8103 +41062TIP3 H233250 3.232 4.004 20.582 -0.9497 -0.4401 -0.1010 +41063TIP3 OH233251 8.601 5.820 2.453 -0.7819 0.6072 -0.0589 +41063TIP3 H133252 8.685 5.858 2.480 -0.2579 -0.6353 0.1257 +41063TIP3 H233253 8.600 5.831 2.358 -0.3961 0.6107 -0.0661 +41064TIP3 OH233254 8.159 6.257 22.362 0.2888 -0.4111 0.9651 +41064TIP3 H133255 8.170 6.164 22.340 1.3922 -0.3647 1.2684 +41064TIP3 H233256 8.248 6.292 22.363 0.2012 -0.0095 3.6157 +41065TIP3 OH233257 10.126 4.885 22.090 0.0131 -0.0291 0.4110 +41065TIP3 H133258 10.114 4.937 22.170 0.6268 3.1986 -1.3952 +41065TIP3 H233259 10.210 4.915 22.055 -0.3984 -1.0645 -1.6019 +41066TIP3 OH233260 6.228 11.008 20.521 0.5231 0.0254 0.0274 +41066TIP3 H133261 6.165 11.037 20.587 0.7150 -0.0176 0.2300 +41066TIP3 H233262 6.175 10.978 20.448 0.2888 -1.0095 0.6126 +41067TIP3 OH233263 9.756 9.508 21.824 0.6569 0.1752 -0.0278 +41067TIP3 H133264 9.797 9.427 21.792 -0.1439 -0.3873 0.3209 +41067TIP3 H233265 9.789 9.576 21.766 0.7443 -0.5203 -0.8153 +41068TIP3 OH233266 5.440 11.495 20.950 0.2192 0.2638 -0.0262 +41068TIP3 H133267 5.460 11.561 21.017 -0.0544 0.2964 0.0241 +41068TIP3 H233268 5.395 11.426 20.998 -1.6817 1.1180 -0.4779 +41069TIP3 OH233269 9.247 6.964 20.296 0.2049 0.4631 0.3972 +41069TIP3 H133270 9.331 6.996 20.329 0.1054 0.2585 0.8551 +41069TIP3 H233271 9.247 6.988 20.204 1.6012 -1.2459 -0.1014 +41070TIP3 OH233272 10.844 1.580 1.449 -0.1924 -0.2677 -0.3526 +41070TIP3 H133273 10.857 1.496 1.406 2.6315 0.3399 -0.9241 +41070TIP3 H233274 10.908 1.581 1.521 -1.0314 0.8924 0.4204 +41071TIP3 OH233275 10.522 1.010 0.404 0.0818 0.8653 0.2585 +41071TIP3 H133276 10.534 0.973 0.491 -0.8936 0.3598 0.1976 +41071TIP3 H233277 10.510 0.934 0.347 1.5641 1.1544 -0.4792 +41072TIP3 OH233278 7.736 7.251 0.391 0.2728 0.5305 -0.5368 +41072TIP3 H133279 7.822 7.222 0.362 1.2121 0.4909 2.0189 +41072TIP3 H233280 7.754 7.305 0.468 -1.9378 1.4539 -0.5921 +41073TIP3 OH233281 10.170 3.741 2.112 0.0490 0.2708 0.0041 +41073TIP3 H133282 10.103 3.808 2.125 -0.0582 0.5379 -1.6658 +41073TIP3 H233283 10.142 3.668 2.167 -0.5157 1.1152 0.8788 +41074TIP3 OH233284 5.855 0.704 21.493 0.3233 -0.1678 0.0210 +41074TIP3 H133285 5.760 0.691 21.495 0.5639 -2.9061 3.5338 +41074TIP3 H233286 5.875 0.746 21.577 2.2641 -0.1770 -0.3923 +41075TIP3 OH233287 2.433 8.553 21.591 0.1251 -0.3914 -0.1117 +41075TIP3 H133288 2.419 8.602 21.510 0.4291 -1.9504 -1.1548 +41075TIP3 H233289 2.397 8.609 21.659 0.2230 1.1488 -1.2642 +41076TIP3 OH233290 1.347 6.494 18.774 0.3279 0.1363 0.4639 +41076TIP3 H133291 1.385 6.573 18.812 1.7615 -0.4800 0.3827 +41076TIP3 H233292 1.381 6.491 18.684 -0.8532 0.1532 -0.0092 +41077TIP3 OH233293 7.267 5.030 2.245 -0.0733 0.0165 0.0798 +41077TIP3 H133294 7.263 4.957 2.183 3.7832 -1.2603 1.0009 +41077TIP3 H233295 7.236 4.994 2.328 1.2617 -0.4981 0.3910 +41078TIP3 OH233296 9.822 6.886 19.961 -1.0110 -0.7565 -0.7145 +41078TIP3 H133297 9.819 6.974 19.999 -1.7504 -0.8365 -0.5643 +41078TIP3 H233298 9.759 6.889 19.889 -2.6896 -1.7587 0.6354 +41079TIP3 OH233299 3.663 8.433 19.226 -0.1485 -0.0652 -0.4936 +41079TIP3 H133300 3.674 8.368 19.156 0.8385 1.3406 -1.7006 +41079TIP3 H233301 3.609 8.501 19.188 -0.6189 0.1659 0.5436 +41080TIP3 OH233302 2.189 2.205 2.370 0.3903 0.1083 -0.2647 +41080TIP3 H133303 2.257 2.138 2.373 -0.8902 -1.2205 0.5735 +41080TIP3 H233304 2.212 2.259 2.294 2.0292 -0.6502 -0.3545 +41081TIP3 OH233305 1.045 10.838 18.865 -0.2683 0.4228 -0.0504 +41081TIP3 H133306 0.973 10.774 18.865 0.5516 -0.5167 -0.1121 +41081TIP3 H233307 1.004 10.920 18.839 -1.0735 -0.3769 -1.3858 +41082TIP3 OH233308 8.662 9.521 20.314 -0.6810 -0.1940 -0.0200 +41082TIP3 H133309 8.665 9.437 20.268 -0.7685 -0.7375 0.9273 +41082TIP3 H233310 8.710 9.505 20.395 -0.1387 0.8679 -0.1186 +41083TIP3 OH233311 4.912 3.930 21.264 -0.9808 -0.4008 0.8889 +41083TIP3 H133312 4.983 3.898 21.319 -0.8720 -0.8123 0.5203 +41083TIP3 H233313 4.867 3.850 21.236 -1.4700 -0.1533 0.9644 +41084TIP3 OH233314 7.814 0.452 3.385 -1.0953 -0.4879 -0.4995 +41084TIP3 H133315 7.827 0.368 3.343 -2.3487 -0.9883 0.0401 +41084TIP3 H233316 7.825 0.517 3.315 -0.8326 -1.1434 -1.0707 +41085TIP3 OH233317 0.528 9.619 1.219 0.4004 0.4782 0.7266 +41085TIP3 H133318 0.510 9.526 1.206 0.9586 0.6832 -2.0627 +41085TIP3 H233319 0.441 9.658 1.232 -0.1434 -0.1223 -0.8158 +41086TIP3 OH233320 10.651 3.194 20.467 0.0335 0.2836 0.1174 +41086TIP3 H133321 10.654 3.131 20.539 1.7053 0.8971 0.6297 +41086TIP3 H233322 10.574 3.247 20.485 -0.3951 -0.4915 0.6461 +41087TIP3 OH233323 4.516 5.332 2.491 -0.3807 -0.3272 -0.6767 +41087TIP3 H133324 4.476 5.377 2.566 -0.1340 -0.5986 -0.3765 +41087TIP3 H233325 4.497 5.388 2.416 0.9406 0.9049 -0.1475 +41088TIP3 OH233326 0.501 2.665 20.986 -0.1497 0.4353 0.2978 +41088TIP3 H133327 0.560 2.643 21.058 1.1830 0.7851 -0.6481 +41088TIP3 H233328 0.436 2.594 20.986 0.8177 -0.4892 0.7768 +41089TIP3 OH233329 8.675 11.136 3.084 0.0614 -0.5317 0.5043 +41089TIP3 H133330 8.740 11.102 3.146 1.1186 0.0024 -0.2967 +41089TIP3 H233331 8.723 11.149 3.003 -0.3818 2.4455 0.6115 +41090TIP3 OH233332 3.008 8.722 19.179 0.0333 0.2316 -0.3308 +41090TIP3 H133333 2.952 8.695 19.251 -1.1479 1.3181 -0.8015 +41090TIP3 H233334 2.948 8.734 19.105 1.0760 0.1295 -1.2216 +41091TIP3 OH233335 9.426 8.872 18.899 0.2445 0.1045 -0.6767 +41091TIP3 H133336 9.392 8.810 18.834 -0.9130 -0.4951 0.4420 +41091TIP3 H233337 9.520 8.860 18.897 0.1087 -1.0171 -1.1412 +41092TIP3 OH233338 5.846 5.171 2.066 0.2252 0.3277 0.4917 +41092TIP3 H133339 5.875 5.184 1.976 0.7661 -1.5785 0.3468 +41092TIP3 H233340 5.762 5.127 2.058 0.8651 -1.0246 0.8735 +41093TIP3 OH233341 11.410 7.977 3.165 0.2903 0.6646 -0.3922 +41093TIP3 H133342 11.487 7.927 3.139 -1.4508 -1.5822 -1.5152 +41093TIP3 H233343 11.446 8.056 3.206 3.2083 -1.2738 1.1602 +41094TIP3 OH233344 9.783 6.608 22.307 0.0168 0.0377 0.0997 +41094TIP3 H133345 9.841 6.571 22.241 0.3923 -0.8141 0.8830 +41094TIP3 H233346 9.837 6.672 22.353 0.0703 -0.0993 0.2321 +41095TIP3 OH233347 2.781 6.712 20.423 0.1353 0.0404 0.0585 +41095TIP3 H133348 2.847 6.658 20.379 0.3437 0.8451 -0.6340 +41095TIP3 H233349 2.830 6.788 20.455 -0.2985 0.2037 0.3424 +41096TIP3 OH233350 10.594 6.648 2.510 0.1835 0.4167 -0.6207 +41096TIP3 H133351 10.619 6.626 2.599 -2.0720 0.0540 -0.0083 +41096TIP3 H233352 10.655 6.717 2.484 -0.3816 2.0030 1.9591 +41097TIP3 OH233353 0.477 7.941 21.985 0.3245 0.2236 -0.5380 +41097TIP3 H133354 0.411 7.977 22.044 -0.7516 -1.1056 -0.8891 +41097TIP3 H233355 0.508 8.016 21.934 -0.1927 1.0303 0.3204 +41098TIP3 OH233356 2.864 1.152 21.012 -0.0885 0.2498 -0.4661 +41098TIP3 H133357 2.822 1.113 21.089 0.7783 0.3916 0.0888 +41098TIP3 H233358 2.866 1.081 20.948 1.7052 -0.7693 0.6175 +41099TIP3 OH233359 1.686 10.553 21.303 0.3139 -0.0479 0.1418 +41099TIP3 H133360 1.643 10.528 21.385 -0.6478 0.3326 -0.2273 +41099TIP3 H233361 1.710 10.469 21.263 2.3586 -0.2288 1.5684 +41100TIP3 OH233362 8.408 3.454 21.686 -0.0101 0.2487 0.5077 +41100TIP3 H133363 8.409 3.418 21.775 -2.9670 -0.9082 0.1742 +41100TIP3 H233364 8.345 3.527 21.691 0.3659 0.6558 -0.4960 +41101TIP3 OH233365 8.000 5.442 0.466 0.1488 -0.3953 -0.0758 +41101TIP3 H133366 7.934 5.438 0.398 0.8547 -0.7967 -0.7503 +41101TIP3 H233367 7.964 5.389 0.538 0.3725 -1.8832 -1.0121 +41102TIP3 OH233368 10.350 3.627 1.447 0.5944 0.7986 -0.3021 +41102TIP3 H133369 10.331 3.697 1.509 -3.3460 1.5196 -2.0161 +41102TIP3 H233370 10.354 3.547 1.500 0.2479 1.7106 1.1444 +41103TIP3 OH233371 7.207 8.811 3.717 -0.0876 0.6575 0.0890 +41103TIP3 H133372 7.276 8.827 3.653 0.5848 0.6243 0.7916 +41103TIP3 H233373 7.203 8.715 3.723 -0.5125 0.6490 -0.2814 +41104TIP3 OH233374 6.402 5.038 3.405 0.1775 -0.2895 -0.0662 +41104TIP3 H133375 6.316 5.055 3.366 -1.1454 -1.2245 2.2609 +41104TIP3 H233376 6.433 4.959 3.361 -0.4827 -0.3594 -0.4144 +41105TIP3 OH233377 9.629 1.297 3.340 0.4262 -0.4486 -0.3956 +41105TIP3 H133378 9.614 1.345 3.421 1.3598 -2.0325 0.7886 +41105TIP3 H233379 9.548 1.248 3.326 -0.3983 1.1332 -1.4225 +41106TIP3 OH233380 6.466 6.020 4.765 0.5202 0.1042 -0.3762 +41106TIP3 H133381 6.534 6.074 4.805 0.6538 0.7673 -1.4357 +41106TIP3 H233382 6.484 6.026 4.671 -0.1362 -0.9006 -0.5791 +41107TIP3 OH233383 9.301 8.245 20.455 -0.3599 0.1406 -0.3575 +41107TIP3 H133384 9.299 8.320 20.396 2.7626 0.1744 -0.5781 +41107TIP3 H233385 9.313 8.169 20.397 -0.1687 -0.1522 0.0619 +41108TIP3 OH233386 4.557 8.939 20.837 0.0652 -0.2893 0.0295 +41108TIP3 H133387 4.550 9.003 20.909 1.7385 -1.0969 0.9750 +41108TIP3 H233388 4.597 8.989 20.766 0.9685 -0.1307 0.6188 +41109TIP3 OH233389 10.784 3.784 20.622 -0.1842 0.3651 -0.1832 +41109TIP3 H133390 10.844 3.791 20.549 -0.7546 -0.3593 -0.7357 +41109TIP3 H233391 10.827 3.831 20.694 0.1302 1.5465 -1.1270 +41110TIP3 OH233392 0.306 9.240 21.215 -0.8205 -0.1090 -0.2315 +41110TIP3 H133393 0.310 9.257 21.309 -1.0515 0.4517 -0.3182 +41110TIP3 H233394 0.223 9.278 21.187 0.4456 2.2518 -1.1310 +41111TIP3 OH233395 7.211 3.645 3.022 0.3384 0.5797 0.0921 +41111TIP3 H133396 7.210 3.711 3.092 -0.6305 0.7283 -0.0442 +41111TIP3 H233397 7.216 3.561 3.068 -2.6330 0.5291 0.5254 +41112TIP3 OH233398 10.569 0.466 20.571 -0.3405 -0.4820 0.4367 +41112TIP3 H133399 10.639 0.460 20.506 -1.0904 0.4672 -0.4899 +41112TIP3 H233400 10.613 0.494 20.652 0.0949 2.4512 -0.6900 +41113TIP3 OH233401 10.425 2.146 21.873 -0.1273 -0.0778 0.1589 +41113TIP3 H133402 10.343 2.156 21.922 0.5522 0.5225 1.2115 +41113TIP3 H233403 10.492 2.181 21.931 0.7652 0.3216 -1.0723 +41114TIP3 OH233404 2.992 10.026 1.069 -0.4213 0.5794 -0.3798 +41114TIP3 H133405 2.959 10.110 1.038 -0.9360 -0.0506 -1.6065 +41114TIP3 H233406 2.958 9.962 1.006 0.8013 -0.4248 -0.0698 +41115TIP3 OH233407 7.972 3.033 20.002 0.2345 0.1820 -0.7310 +41115TIP3 H133408 7.928 3.095 20.060 -0.4919 -2.6989 2.1193 +41115TIP3 H233409 8.048 3.002 20.052 -0.4320 -2.4614 -1.1855 +41116TIP3 OH233410 2.988 5.660 19.306 -0.3354 0.3838 -0.0011 +41116TIP3 H133411 2.959 5.685 19.394 1.4622 -0.3243 0.8517 +41116TIP3 H233412 2.986 5.564 19.307 -2.3213 0.3500 -1.5039 +41117TIP3 OH233413 2.910 3.615 20.153 0.0905 0.2406 0.6317 +41117TIP3 H133414 2.879 3.524 20.147 2.0864 -0.5009 0.8340 +41117TIP3 H233415 2.830 3.667 20.161 -1.0564 -1.6963 2.9717 +41118TIP3 OH233416 6.463 1.970 20.582 0.0220 -0.2690 -0.3038 +41118TIP3 H133417 6.494 1.930 20.501 -1.5697 0.4202 -1.2999 +41118TIP3 H233418 6.515 2.049 20.592 1.6102 -1.3543 0.4661 +41119TIP3 OH233419 8.572 4.704 20.326 0.5172 0.7826 0.5077 +41119TIP3 H133420 8.531 4.699 20.239 0.7755 -0.5918 0.4396 +41119TIP3 H233421 8.633 4.777 20.319 -0.4364 1.5523 -0.0373 +41120TIP3 OH233422 11.096 6.476 0.280 1.0523 -0.2896 -0.6069 +41120TIP3 H133423 11.018 6.520 0.314 1.1968 0.3662 -1.0954 +41120TIP3 H233424 11.066 6.388 0.258 1.0159 -0.8513 1.4523 +41121TIP3 OH233425 5.119 9.547 3.156 -0.1966 0.1851 0.2530 +41121TIP3 H133426 5.053 9.617 3.151 1.3824 1.6572 -2.2064 +41121TIP3 H233427 5.202 9.593 3.165 0.7492 -1.4879 0.4582 +41122TIP3 OH233428 11.575 1.680 18.603 -0.2489 -0.4016 0.4186 +41122TIP3 H133429 11.488 1.642 18.592 -0.2052 -1.2968 2.5790 +41122TIP3 H233430 11.620 1.662 18.521 -1.6149 -1.2677 -0.1731 +41123TIP3 OH233431 3.828 5.796 18.391 -1.0273 -0.5649 -0.2914 +41123TIP3 H133432 3.791 5.862 18.450 -0.3772 -0.0691 -0.4299 +41123TIP3 H233433 3.793 5.713 18.424 -0.6479 -0.3003 0.8282 +41124TIP3 OH233434 10.466 5.259 1.280 -0.1685 -0.6074 0.0462 +41124TIP3 H133435 10.507 5.187 1.232 -2.0867 -2.1303 0.5732 +41124TIP3 H233436 10.539 5.315 1.307 1.8675 -4.1680 2.7039 +41125TIP3 OH233437 8.012 9.635 19.521 0.0208 -0.3021 -0.1945 +41125TIP3 H133438 7.970 9.576 19.584 1.4533 -0.3338 0.7656 +41125TIP3 H233439 8.089 9.586 19.491 0.8844 0.8222 0.1425 +41126TIP3 OH233440 5.342 2.679 3.948 0.0476 -0.0962 -0.4352 +41126TIP3 H133441 5.383 2.725 3.874 0.6703 -0.6251 -0.4288 +41126TIP3 H233442 5.406 2.685 4.018 0.0791 -0.8769 -0.3984 +41127TIP3 OH233443 4.477 7.643 19.607 -0.0272 -0.4206 0.7341 +41127TIP3 H133444 4.401 7.660 19.661 0.2975 -1.6396 1.6084 +41127TIP3 H233445 4.529 7.723 19.611 -1.5169 0.6491 -0.3660 +41128TIP3 OH233446 2.720 5.903 0.817 0.1415 -0.3858 0.5221 +41128TIP3 H133447 2.746 5.877 0.728 -1.3743 -1.2643 0.3094 +41128TIP3 H233448 2.661 5.833 0.846 -2.7101 1.8893 0.6235 +41129TIP3 OH233449 8.387 6.611 0.870 -0.0758 -0.5113 -0.0965 +41129TIP3 H133450 8.427 6.554 0.804 -2.2085 -1.8544 -0.3388 +41129TIP3 H233451 8.396 6.699 0.834 1.1068 -0.9462 -0.9213 +41130TIP3 OH233452 6.903 5.411 1.147 -0.3780 0.7140 0.4998 +41130TIP3 H133453 6.968 5.398 1.078 -2.1123 1.3395 -1.3303 +41130TIP3 H233454 6.854 5.329 1.151 0.5528 0.1806 1.9920 +41131TIP3 OH233455 9.251 9.724 20.121 0.4221 0.5262 0.2762 +41131TIP3 H133456 9.228 9.809 20.084 0.1557 -0.1084 -1.0746 +41131TIP3 H233457 9.168 9.685 20.146 0.5768 0.8196 1.2721 +41132TIP3 OH233458 2.558 9.528 0.146 0.4471 -0.2489 -0.8145 +41132TIP3 H133459 2.615 9.535 0.069 -0.4129 -1.7007 -1.6521 +41132TIP3 H233460 2.474 9.564 0.117 -1.0419 -4.0938 -1.9514 +41133TIP3 OH233461 4.927 0.700 21.561 -0.0743 0.1243 0.2373 +41133TIP3 H133462 4.856 0.718 21.498 -0.3475 1.0279 0.7881 +41133TIP3 H233463 4.930 0.778 21.616 -0.5391 -1.0767 2.0167 +41134TIP3 OH233464 10.277 7.084 19.700 -0.2281 0.2893 -0.1771 +41134TIP3 H133465 10.228 7.095 19.781 0.9967 1.6282 0.4417 +41134TIP3 H233466 10.273 7.170 19.657 -0.3296 -0.2216 -1.2292 +41135TIP3 OH233467 5.572 9.704 21.764 0.0310 0.1806 0.1917 +41135TIP3 H133468 5.498 9.661 21.807 -0.1688 -0.2670 -0.5676 +41135TIP3 H233469 5.554 9.798 21.773 -1.1289 0.0822 -0.7668 +41136TIP3 OH233470 9.992 3.369 1.760 0.6335 -0.2293 0.3186 +41136TIP3 H133471 10.042 3.444 1.728 1.4107 0.5002 2.9980 +41136TIP3 H233472 10.013 3.299 1.698 2.6782 0.8357 -0.2906 +41137TIP3 OH233473 6.056 1.274 21.779 0.5700 -0.0470 -0.0226 +41137TIP3 H133474 6.092 1.191 21.811 1.1417 -0.7572 -2.3217 +41137TIP3 H233475 6.115 1.300 21.708 0.2342 2.2110 0.4460 +41138TIP3 OH233476 9.327 11.024 2.373 0.3175 -0.3026 -0.0243 +41138TIP3 H133477 9.273 11.063 2.304 -0.4960 -1.6919 -0.2037 +41138TIP3 H233478 9.309 11.077 2.450 0.3035 0.5234 -0.5828 +41139TIP3 OH233479 4.184 9.663 19.767 0.0124 -0.0290 -0.4848 +41139TIP3 H133480 4.121 9.635 19.834 0.4004 -0.2359 -0.2017 +41139TIP3 H233481 4.262 9.687 19.816 0.1125 0.3572 -0.8241 +41140TIP3 OH233482 10.793 8.952 20.180 0.3377 -0.1627 0.0454 +41140TIP3 H133483 10.706 8.915 20.166 0.9616 -1.3893 -0.7452 +41140TIP3 H233484 10.786 9.043 20.149 -0.7433 -0.1352 0.3422 +41141TIP3 OH233485 3.021 10.475 21.196 0.3563 0.0497 0.0657 +41141TIP3 H133486 2.945 10.478 21.254 0.6278 1.4073 0.3779 +41141TIP3 H233487 2.992 10.424 21.120 -0.1193 -1.4533 1.2015 +41142TIP3 OH233488 1.409 4.446 20.879 0.3060 -0.2518 0.0547 +41142TIP3 H133489 1.445 4.365 20.915 0.1535 -0.4650 -0.2738 +41142TIP3 H233490 1.480 4.482 20.826 0.4016 -0.1263 0.2655 +41143TIP3 OH233491 5.029 2.946 21.307 0.3836 0.0122 0.2491 +41143TIP3 H133492 5.010 3.005 21.381 0.6016 0.5149 -0.0901 +41143TIP3 H233493 5.105 2.896 21.336 0.9898 0.8015 0.0367 +41144TIP3 OH233494 0.808 1.548 20.314 -0.1242 0.5119 -0.2109 +41144TIP3 H133495 0.877 1.517 20.371 -1.6765 1.2829 2.2463 +41144TIP3 H233496 0.729 1.503 20.345 -0.9499 0.4938 -2.1911 +41145TIP3 OH233497 6.659 4.039 0.875 0.3291 -0.2363 -0.5063 +41145TIP3 H133498 6.577 3.991 0.879 0.3688 -0.4470 -1.7834 +41145TIP3 H233499 6.633 4.131 0.867 0.2543 -0.0328 1.4962 +41146TIP3 OH233500 1.065 4.672 21.989 -0.3294 0.3258 -0.0771 +41146TIP3 H133501 1.069 4.629 22.074 0.8395 1.7244 0.5991 +41146TIP3 H233502 1.141 4.638 21.942 -1.3529 -0.9886 -0.8919 +41147TIP3 OH233503 7.610 10.450 21.073 0.5439 0.1894 0.3303 +41147TIP3 H133504 7.514 10.447 21.074 0.5360 -1.3979 -1.4435 +41147TIP3 H233505 7.637 10.385 21.138 0.4214 0.0875 0.2774 +41148TIP3 OH233506 0.625 7.783 21.237 0.0907 -0.2530 -0.9974 +41148TIP3 H133507 0.556 7.717 21.249 -1.0073 0.8899 -0.9078 +41148TIP3 H233508 0.594 7.859 21.285 2.1901 -0.2180 0.4544 +41149TIP3 OH233509 3.925 0.071 19.775 0.3325 0.5751 0.2259 +41149TIP3 H133510 3.831 0.060 19.787 0.3360 0.6349 0.3050 +41149TIP3 H233511 3.934 0.131 19.701 0.3167 -1.0218 -1.1395 +41150TIP3 OH233512 9.952 9.373 19.631 -0.1196 -0.0154 0.5334 +41150TIP3 H133513 10.048 9.375 19.632 -0.0619 -0.0102 -1.3696 +41150TIP3 H233514 9.928 9.417 19.549 -1.7334 -0.5098 0.7085 +41151TIP3 OH233515 9.196 7.373 1.714 0.5659 0.1123 0.0633 +41151TIP3 H133516 9.195 7.448 1.655 1.4897 -0.4291 -0.6628 +41151TIP3 H233517 9.220 7.299 1.659 -1.6295 -1.0008 0.4922 +41152TIP3 OH233518 2.052 1.496 20.245 0.0353 -0.2589 0.5081 +41152TIP3 H133519 2.054 1.426 20.310 0.0042 -0.3960 0.3641 +41152TIP3 H233520 1.963 1.530 20.249 -1.2462 -2.8132 -2.1173 +41153TIP3 OH233521 7.203 1.111 2.802 -0.1330 0.2989 -0.2536 +41153TIP3 H133522 7.170 1.026 2.831 1.2780 -0.0182 0.5572 +41153TIP3 H233523 7.276 1.090 2.744 -0.5651 0.9732 -1.0698 +41154TIP3 OH233524 2.810 9.244 0.658 -0.0798 0.4197 -0.2911 +41154TIP3 H133525 2.898 9.270 0.630 2.0167 -1.2964 3.7781 +41154TIP3 H233526 2.777 9.320 0.706 -0.4483 0.7571 -1.0727 +41155TIP3 OH233527 9.668 7.071 21.089 0.1554 0.1043 0.4885 +41155TIP3 H133528 9.591 7.113 21.052 -0.4428 -0.0143 1.5653 +41155TIP3 H233529 9.640 7.041 21.176 1.7010 1.0158 1.3534 +41156TIP3 OH233530 2.506 2.502 18.993 0.0860 -0.1707 -0.0400 +41156TIP3 H133531 2.466 2.430 19.043 -0.3004 -0.5756 -0.9060 +41156TIP3 H233532 2.578 2.460 18.945 0.1021 0.0911 -0.2449 +41157TIP3 OH233533 1.460 4.937 19.073 0.5563 0.5580 -0.6013 +41157TIP3 H133534 1.385 4.902 19.025 -0.0946 -1.1192 1.5047 +41157TIP3 H233535 1.422 4.996 19.138 1.2439 1.1366 -0.7097 +41158TIP3 OH233536 0.907 6.288 21.059 0.2391 0.3489 0.2875 +41158TIP3 H133537 0.845 6.274 21.130 0.4218 -1.4127 0.1358 +41158TIP3 H233538 0.891 6.217 20.998 2.6249 -0.4153 0.4273 +41159TIP3 OH233539 2.582 8.490 21.187 -0.4257 0.3432 -0.3314 +41159TIP3 H133540 2.596 8.476 21.094 1.7375 -0.0896 0.0101 +41159TIP3 H233541 2.489 8.472 21.200 -0.8175 0.6293 -2.4160 +41160TIP3 OH233542 8.052 6.677 2.539 -0.2146 0.4155 -0.9078 +41160TIP3 H133543 8.118 6.611 2.561 -1.1991 0.3843 2.6828 +41160TIP3 H233544 8.099 6.744 2.491 1.7625 -0.9505 -0.9917 +41161TIP3 OH233545 1.668 7.327 20.538 -0.0514 0.1870 -0.5789 +41161TIP3 H133546 1.714 7.255 20.582 -0.7972 -0.5318 -0.9409 +41161TIP3 H233547 1.613 7.365 20.607 -2.0751 -1.6533 -1.0531 +41162TIP3 OH233548 2.814 7.140 19.682 0.3354 0.1551 -0.2938 +41162TIP3 H133549 2.786 7.232 19.688 1.3684 0.4032 2.1590 +41162TIP3 H233550 2.906 7.142 19.709 -0.1937 -1.8024 2.0661 +41163TIP3 OH233551 3.874 9.382 1.508 0.1243 0.5654 0.5008 +41163TIP3 H133552 3.843 9.471 1.492 0.8337 0.7839 0.2762 +41163TIP3 H233553 3.795 9.330 1.519 -0.3132 1.0996 -0.0637 +41164TIP3 OH233554 8.866 1.624 20.625 -0.6633 0.4030 -0.1870 +41164TIP3 H133555 8.889 1.698 20.681 0.3931 -0.1212 0.1027 +41164TIP3 H233556 8.891 1.651 20.537 2.0354 -0.4636 0.2203 +41165TIP3 OH233557 1.206 0.832 1.924 -0.0151 0.0530 -0.0851 +41165TIP3 H133558 1.134 0.856 1.865 -1.2634 -0.1569 1.3095 +41165TIP3 H233559 1.168 0.838 2.012 0.8486 -2.7437 0.5614 +41166TIP3 OH233560 10.426 10.477 3.759 0.2528 0.4501 -0.1334 +41166TIP3 H133561 10.379 10.406 3.804 -0.4978 0.7022 -0.4960 +41166TIP3 H233562 10.507 10.487 3.808 2.0497 -2.9542 -1.9974 +41167TIP3 OH233563 6.978 10.753 19.354 -0.1991 -0.7399 -0.8935 +41167TIP3 H133564 7.024 10.670 19.348 -0.7753 -1.0849 -0.6652 +41167TIP3 H233565 7.047 10.819 19.358 0.2750 -1.2742 -0.0050 +41168TIP3 OH233566 3.220 9.134 3.033 -0.2873 -0.3306 0.3793 +41168TIP3 H133567 3.223 9.228 3.018 0.6107 -0.6438 -1.8298 +41168TIP3 H233568 3.131 9.108 3.006 0.0309 -0.3312 -0.7106 +41169TIP3 OH233569 1.650 1.187 0.629 -0.2098 -0.3340 0.4710 +41169TIP3 H133570 1.670 1.177 0.535 2.1864 2.5208 0.5119 +41169TIP3 H233571 1.597 1.267 0.633 0.4445 0.0617 1.5785 +41170TIP3 OH233572 3.960 2.820 21.257 0.0659 -0.8183 0.2837 +41170TIP3 H133573 3.978 2.780 21.172 -1.1484 -1.0463 0.1187 +41170TIP3 H233574 3.866 2.811 21.268 -0.0329 0.6594 0.9219 +41171TIP3 OH233575 4.506 3.806 0.361 -0.0882 0.0831 0.8095 +41171TIP3 H133576 4.450 3.730 0.374 0.2909 -0.4265 -0.4146 +41171TIP3 H233577 4.469 3.851 0.285 1.1771 -0.3169 -0.0915 +41172TIP3 OH233578 5.061 2.782 21.897 -0.3551 0.2898 0.0094 +41172TIP3 H133579 5.096 2.818 21.978 0.9249 0.4732 -0.6027 +41172TIP3 H233580 4.976 2.745 21.922 -0.9391 2.1656 1.0011 +41173TIP3 OH233581 7.093 0.910 19.381 0.4468 0.6230 -0.1108 +41173TIP3 H133582 7.037 0.877 19.451 1.2456 1.5226 0.9997 +41173TIP3 H233583 7.076 0.852 19.307 -0.6911 -0.1371 0.7097 +41174TIP3 OH233584 0.513 10.423 19.891 0.2514 -0.1519 0.1002 +41174TIP3 H133585 0.452 10.473 19.838 0.8067 -0.4058 -0.7958 +41174TIP3 H233586 0.458 10.379 19.956 -0.4706 -0.1107 -0.4730 +41175TIP3 OH233587 2.163 1.710 19.489 0.5259 0.4668 0.1262 +41175TIP3 H133588 2.112 1.789 19.507 -0.4858 -0.2236 0.3434 +41175TIP3 H233589 2.218 1.699 19.567 -2.0614 -1.1179 1.9058 +41176TIP3 OH233590 5.469 4.390 21.333 0.3052 -0.1965 -0.0489 +41176TIP3 H133591 5.379 4.400 21.302 0.1108 0.8840 0.7939 +41176TIP3 H233592 5.465 4.315 21.392 -0.1890 0.1800 0.4206 +41177TIP3 OH233593 3.285 6.501 21.041 0.3478 0.1695 0.1688 +41177TIP3 H133594 3.208 6.557 21.049 -0.3363 -0.6540 -0.4373 +41177TIP3 H233595 3.252 6.412 21.056 1.4817 -0.0542 1.4598 +41178TIP3 OH233596 8.511 6.436 0.688 0.0062 0.6732 -0.6738 +41178TIP3 H133597 8.515 6.427 0.593 2.2621 1.3361 -0.6945 +41178TIP3 H233598 8.500 6.347 0.720 -2.1777 0.5499 -1.5298 +41179TIP3 OH233599 1.429 8.911 2.433 0.2782 0.0548 0.2283 +41179TIP3 H133600 1.356 8.971 2.442 0.1587 -0.2314 1.2388 +41179TIP3 H233601 1.389 8.826 2.415 0.4710 0.4031 -2.1570 +41180TIP3 OH233602 8.555 6.244 22.094 0.0600 0.1113 -0.5379 +41180TIP3 H133603 8.611 6.288 22.029 0.3481 -0.4312 -0.6636 +41180TIP3 H233604 8.548 6.154 22.062 -0.0130 -0.0926 0.0485 +41181TIP3 OH233605 2.349 8.074 3.617 0.2172 -0.0793 0.2348 +41181TIP3 H133606 2.322 8.056 3.707 0.9928 0.8807 0.6779 +41181TIP3 H233607 2.428 8.128 3.626 -0.5534 1.3464 -0.9909 +41182TIP3 OH233608 0.708 6.082 18.220 0.1758 0.0697 -0.2698 +41182TIP3 H133609 0.654 6.102 18.144 -1.8291 -2.2337 0.4285 +41182TIP3 H233610 0.654 6.025 18.275 2.2512 0.0442 1.9517 +41183TIP3 OH233611 2.286 1.830 3.746 -0.6439 -0.1000 1.0615 +41183TIP3 H133612 2.344 1.905 3.758 0.1556 -0.4629 -0.4007 +41183TIP3 H233613 2.344 1.758 3.723 -1.6449 -0.5117 -0.2787 +41184TIP3 OH233614 11.163 9.987 3.383 -0.2014 0.1076 -0.1706 +41184TIP3 H133615 11.177 9.900 3.419 -0.7494 -0.3175 -0.9643 +41184TIP3 H233616 11.200 10.046 3.449 2.2029 -0.7918 -0.6166 +41185TIP3 OH233617 7.794 7.551 20.901 -0.0851 0.1301 -0.5098 +41185TIP3 H133618 7.784 7.501 20.982 1.7484 -1.2314 -1.0753 +41185TIP3 H233619 7.708 7.545 20.859 -1.0680 0.8470 1.2711 +41186TIP3 OH233620 9.541 7.814 21.998 -0.7607 0.0884 0.0813 +41186TIP3 H133621 9.633 7.799 21.976 -1.0198 1.0354 -1.8418 +41186TIP3 H233622 9.540 7.899 22.042 -0.5378 -0.7454 1.7942 +41187TIP3 OH233623 7.388 4.540 20.897 -0.0829 0.3236 0.3080 +41187TIP3 H133624 7.387 4.600 20.972 0.4379 1.6564 -0.7134 +41187TIP3 H233625 7.425 4.591 20.825 -0.7856 -0.8404 -0.9403 +41188TIP3 OH233626 5.043 7.931 1.729 0.1000 0.4526 -0.0960 +41188TIP3 H133627 4.980 7.919 1.658 1.0720 0.9477 -1.0679 +41188TIP3 H233628 4.989 7.957 1.804 -0.9858 -0.4183 -0.5342 +41189TIP3 OH233629 6.446 5.350 2.051 0.1363 0.1127 0.1553 +41189TIP3 H133630 6.378 5.306 2.000 0.2283 -0.0774 0.1941 +41189TIP3 H233631 6.403 5.427 2.088 0.0012 0.1110 0.0027 +41190TIP3 OH233632 9.473 9.327 1.032 0.2401 -0.1982 0.1944 +41190TIP3 H133633 9.480 9.360 1.122 0.9586 -0.2856 0.1808 +41190TIP3 H233634 9.528 9.386 0.981 -0.3145 -0.0396 -0.2288 +41191TIP3 OH233635 0.643 0.841 0.051 -0.0183 -0.3488 -0.2696 +41191TIP3 H133636 0.570 0.827 0.111 -1.1167 0.2005 -1.4310 +41191TIP3 H233637 0.641 0.767 -0.009 0.7197 -0.5994 -0.0052 +41192TIP3 OH233638 7.244 2.381 22.151 -0.7886 0.1718 -0.5031 +41192TIP3 H133639 7.236 2.391 22.246 2.6617 0.8328 -0.1566 +41192TIP3 H233640 7.191 2.452 22.115 -3.0821 -0.7639 0.7936 +41193TIP3 OH233641 10.143 2.394 21.783 0.0236 0.0410 -0.3583 +41193TIP3 H133642 10.168 2.321 21.727 1.0511 -1.0497 1.4095 +41193TIP3 H233643 10.063 2.365 21.826 -0.9700 1.0223 -1.4630 +41194TIP3 OH233644 4.648 4.269 22.208 0.3774 0.1728 -0.3769 +41194TIP3 H133645 4.708 4.250 22.280 0.7960 -0.8962 -0.9873 +41194TIP3 H233646 4.689 4.342 22.162 1.0018 -0.2712 -0.5357 +41195TIP3 OH233647 4.652 9.457 20.119 0.0788 0.0694 -0.0035 +41195TIP3 H133648 4.636 9.550 20.135 -0.9143 -0.1975 0.6693 +41195TIP3 H233649 4.565 9.421 20.098 0.1429 -1.0160 1.4223 +41196TIP3 OH233650 1.712 3.741 20.886 0.1471 0.2034 -0.2732 +41196TIP3 H133651 1.642 3.708 20.943 -0.6517 0.9028 -0.8175 +41196TIP3 H233652 1.737 3.666 20.832 1.6899 -0.7866 1.6951 +41197TIP3 OH233653 7.887 0.946 19.455 -0.2134 -0.3798 0.0205 +41197TIP3 H133654 7.804 0.961 19.409 -1.0078 -1.1744 1.1584 +41197TIP3 H233655 7.899 1.025 19.508 -0.3835 -0.3717 0.0480 +41198TIP3 OH233656 2.921 11.581 20.166 -0.3945 0.3495 -0.2399 +41198TIP3 H133657 2.851 11.643 20.147 -1.0973 -0.1420 0.6636 +41198TIP3 H233658 2.876 11.502 20.196 0.4752 -0.6821 -1.5349 +41199TIP3 OH233659 2.772 4.799 19.396 0.2573 0.1649 0.0266 +41199TIP3 H133660 2.752 4.830 19.308 -0.3508 1.2036 0.5112 +41199TIP3 H233661 2.687 4.776 19.434 0.6528 -1.8447 -0.1905 +41200TIP3 OH233662 2.465 8.741 22.392 -0.0399 0.2655 -0.3924 +41200TIP3 H133663 2.465 8.836 22.392 -1.1241 0.2789 -1.1274 +41200TIP3 H233664 2.444 8.716 22.482 -0.0799 0.7156 -0.2748 +41201TIP3 OH233665 1.212 7.027 21.817 -0.3976 0.7346 0.2343 +41201TIP3 H133666 1.170 7.022 21.903 -0.9087 -0.7806 -0.0772 +41201TIP3 H233667 1.187 6.946 21.773 2.0602 0.1962 -0.3437 +41202TIP3 OH233668 7.874 6.904 21.775 0.4190 0.1536 -0.0140 +41202TIP3 H133669 7.871 6.874 21.684 -2.5100 -1.4755 0.4871 +41202TIP3 H233670 7.927 6.838 21.820 -1.7789 -1.6716 0.1368 +41203TIP3 OH233671 9.974 10.126 20.641 -0.4180 -0.1412 -0.6296 +41203TIP3 H133672 9.987 10.218 20.663 -1.7991 -0.1585 0.3918 +41203TIP3 H233673 9.947 10.085 20.723 1.3783 -1.7444 -0.7704 +41204TIP3 OH233674 3.144 9.223 0.262 0.1069 0.3753 -0.2753 +41204TIP3 H133675 3.073 9.287 0.266 -0.5675 -0.3342 -0.5714 +41204TIP3 H233676 3.128 9.166 0.338 2.7820 2.6105 2.2029 +41205TIP3 OH233677 7.178 1.923 21.999 -0.6365 0.2731 -0.3748 +41205TIP3 H133678 7.233 1.995 22.030 -1.9241 0.3689 1.9651 +41205TIP3 H233679 7.214 1.845 22.041 -0.8496 -0.0374 -0.7607 +41206TIP3 OH233680 10.561 9.446 20.590 -0.2318 0.3518 -0.1670 +41206TIP3 H133681 10.522 9.457 20.676 1.3214 -2.4300 1.0615 +41206TIP3 H233682 10.491 9.409 20.536 -0.4799 -0.7100 0.8264 +41207TIP3 OH233683 6.416 7.618 21.565 -0.1673 0.0240 -0.0650 +41207TIP3 H133684 6.425 7.627 21.660 -0.0360 -0.0064 -0.0751 +41207TIP3 H233685 6.344 7.677 21.543 1.4306 1.9930 -0.2838 +41208TIP3 OH233686 0.162 4.707 3.018 -0.4121 -0.4910 -0.1751 +41208TIP3 H133687 0.156 4.687 3.111 -1.8229 -1.4691 -0.4323 +41208TIP3 H233688 0.216 4.637 2.981 0.9852 0.4444 0.0257 +41209TIP3 OH233689 6.617 6.654 19.321 -0.1845 -0.2089 -0.0970 +41209TIP3 H133690 6.668 6.728 19.352 0.9763 -0.5033 -1.1939 +41209TIP3 H233691 6.682 6.596 19.280 -1.2593 -1.1297 -0.5479 +41210TIP3 OH233692 2.909 8.828 2.163 -0.1940 0.6854 -0.2919 +41210TIP3 H133693 2.893 8.779 2.243 1.0291 0.2013 -0.3309 +41210TIP3 H233694 2.995 8.799 2.133 0.1290 2.1195 -0.8530 +41211TIP3 OH233695 3.027 7.063 21.444 0.6811 -0.2938 0.2831 +41211TIP3 H133696 3.041 7.148 21.402 -0.0828 -0.0749 0.4716 +41211TIP3 H233697 2.940 7.068 21.483 0.1356 -1.5617 -0.6768 +41212TIP3 OH233698 1.122 2.742 0.974 0.3021 0.3015 -0.3751 +41212TIP3 H133699 1.163 2.655 0.974 0.3637 0.2472 2.2780 +41212TIP3 H233700 1.094 2.755 1.064 1.1449 3.4410 -0.4494 +41213TIP3 OH233701 9.408 10.626 2.011 -0.0072 0.3074 0.3678 +41213TIP3 H133702 9.389 10.532 2.014 -2.7637 0.7874 0.3965 +41213TIP3 H233703 9.442 10.646 2.099 -1.8307 -0.2421 1.2359 +41214TIP3 OH233704 0.231 2.171 21.849 -0.4001 -0.2045 0.3177 +41214TIP3 H133705 0.316 2.213 21.834 -0.2807 -0.7097 -0.5297 +41214TIP3 H233706 0.170 2.223 21.796 -0.7001 0.3895 1.2246 +41215TIP3 OH233707 1.890 2.393 1.706 0.1162 -0.6041 -0.2575 +41215TIP3 H133708 1.931 2.307 1.694 -0.4900 -0.5657 -3.7297 +41215TIP3 H233709 1.797 2.376 1.692 -0.1350 0.4837 0.0370 +41216TIP3 OH233710 0.474 6.037 0.620 0.7176 0.5209 0.1958 +41216TIP3 H133711 0.447 6.122 0.654 0.4676 -0.2841 2.1341 +41216TIP3 H233712 0.397 6.005 0.572 1.0227 1.6206 -1.0622 +41217TIP3 OH233713 7.643 2.464 20.480 0.1326 0.1858 0.3736 +41217TIP3 H133714 7.582 2.454 20.554 0.7104 1.3433 1.0261 +41217TIP3 H233715 7.723 2.422 20.510 -0.8183 -3.2492 -1.2538 +41218TIP3 OH233716 2.555 8.884 20.092 -0.2764 0.3013 0.3197 +41218TIP3 H133717 2.647 8.912 20.100 -0.7190 2.4007 -1.1093 +41218TIP3 H233718 2.561 8.799 20.048 0.9786 1.0408 -1.0518 +41219TIP3 OH233719 10.499 2.097 19.928 -0.3849 -0.1806 -0.1349 +41219TIP3 H133720 10.436 2.077 19.997 0.1172 0.8871 0.6745 +41219TIP3 H233721 10.544 2.176 19.960 -0.7755 0.8991 -2.1214 +41220TIP3 OH233722 9.551 10.555 21.059 -0.1148 -0.3368 -0.3209 +41220TIP3 H133723 9.485 10.536 21.126 -0.2082 -1.7517 -0.7955 +41220TIP3 H233724 9.501 10.594 20.987 -0.2882 -0.5078 -0.2947 +41221TIP3 OH233725 3.331 11.013 18.800 0.0157 0.8477 -0.2768 +41221TIP3 H133726 3.383 10.965 18.864 -1.4913 2.5364 2.3949 +41221TIP3 H233727 3.300 10.946 18.739 -0.6837 -1.3881 2.3259 +41222TIP3 OH233728 0.386 9.211 21.620 1.0488 -0.1660 -0.3723 +41222TIP3 H133729 0.430 9.254 21.546 -2.0483 1.2345 -1.5858 +41222TIP3 H233730 0.331 9.144 21.579 1.3631 -1.3037 0.9887 +41223TIP3 OH233731 11.526 3.115 20.235 -0.4333 -0.1480 -0.0360 +41223TIP3 H133732 11.453 3.176 20.239 0.3495 0.8251 -0.2422 +41223TIP3 H233733 11.573 3.129 20.317 0.2519 0.1783 -0.4753 +41224TIP3 OH233734 0.250 5.956 18.772 0.3734 -0.3747 -0.5931 +41224TIP3 H133735 0.258 5.894 18.700 0.1342 -0.9318 -0.1521 +41224TIP3 H233736 0.327 6.011 18.765 0.4664 -0.5661 -1.1413 +41225TIP3 OH233737 9.503 4.195 2.633 -0.6884 0.2204 0.1501 +41225TIP3 H133738 9.557 4.260 2.589 -1.1044 2.0686 2.1666 +41225TIP3 H233739 9.414 4.214 2.603 -0.4981 -1.7286 -1.8770 +41226TIP3 OH233740 0.249 6.558 19.289 -0.4677 -0.0282 -0.2929 +41226TIP3 H133741 0.343 6.544 19.274 0.2867 1.5667 2.2140 +41226TIP3 H233742 0.216 6.589 19.205 1.2156 -0.7049 -1.2607 +41227TIP3 OH233743 0.163 1.467 19.972 0.1035 -0.3089 0.6635 +41227TIP3 H133744 0.240 1.458 19.917 0.5645 -0.0792 1.2588 +41227TIP3 H233745 0.113 1.386 19.958 1.0064 -0.9584 1.1153 +41228TIP3 OH233746 2.005 10.622 20.428 0.5390 0.1754 -0.8174 +41228TIP3 H133747 2.046 10.557 20.485 -0.2220 -0.8890 -1.4403 +41228TIP3 H233748 2.040 10.604 20.341 0.0744 0.3791 -1.0544 +41229TIP3 OH233749 9.254 5.207 2.505 -0.0560 -0.2113 0.0861 +41229TIP3 H133750 9.164 5.208 2.474 0.0225 0.8978 -0.1486 +41229TIP3 H233751 9.305 5.247 2.434 0.8291 -1.9716 -0.3339 +41230TIP3 OH233752 9.273 5.096 21.741 -0.1668 -0.4111 -0.7792 +41230TIP3 H133753 9.186 5.059 21.752 0.7190 -2.2772 0.3255 +41230TIP3 H233754 9.318 5.078 21.823 1.1273 0.9610 -1.1302 +41231TIP3 OH233755 0.441 10.355 18.420 0.1338 -0.3144 0.2236 +41231TIP3 H133756 0.536 10.362 18.426 0.0106 1.8329 0.5562 +41231TIP3 H233757 0.424 10.263 18.399 2.1877 -1.0814 1.6932 +41232TIP3 OH233758 0.402 8.973 21.177 -0.5217 0.6349 -0.2046 +41232TIP3 H133759 0.341 9.045 21.161 -0.9243 0.0586 -1.3850 +41232TIP3 H233760 0.400 8.922 21.096 3.2333 1.7947 -1.2205 +41233TIP3 OH233761 5.689 2.517 2.300 -0.4350 -0.3242 0.7416 +41233TIP3 H133762 5.718 2.591 2.352 0.8801 -1.2338 1.3550 +41233TIP3 H233763 5.725 2.440 2.345 0.9989 -1.1408 -1.6323 +41234TIP3 OH233764 6.766 10.421 0.002 -0.0455 -0.2367 0.2618 +41234TIP3 H133765 6.720 10.494 0.044 0.5535 1.4502 -1.8320 +41234TIP3 H233766 6.840 10.403 0.060 0.8644 2.1309 -0.0378 +41235TIP3 OH233767 1.527 3.917 19.933 0.2003 0.5966 0.5571 +41235TIP3 H133768 1.532 3.821 19.936 1.6816 0.6318 -0.0734 +41235TIP3 H233769 1.470 3.936 19.859 -0.0833 0.2140 0.6724 +41236TIP3 OH233770 0.318 2.599 21.893 -0.7557 0.1112 -0.4695 +41236TIP3 H133771 0.285 2.634 21.976 -1.0398 1.5035 -1.1330 +41236TIP3 H233772 0.379 2.667 21.862 1.7770 -1.7720 0.0815 +41237TIP3 OH233773 4.392 0.792 21.918 -0.1947 -0.2503 -0.5475 +41237TIP3 H133774 4.369 0.722 21.857 2.2182 -0.3497 -1.4587 +41237TIP3 H233775 4.382 0.873 21.868 -0.2270 -0.1642 -0.4022 +41238TIP3 OH233776 6.498 7.045 2.971 0.4234 0.0524 0.1482 +41238TIP3 H133777 6.560 7.092 2.916 -0.4698 0.8371 -0.2170 +41238TIP3 H233778 6.414 7.054 2.926 -0.1331 -0.1863 1.1048 +41239TIP3 OH233779 10.640 8.171 20.225 0.3646 0.1815 0.2926 +41239TIP3 H133780 10.681 8.098 20.273 0.8507 0.5249 0.4095 +41239TIP3 H233781 10.551 8.141 20.207 1.1113 -1.2161 -1.3030 +41240TIP3 OH233782 5.466 10.075 19.486 0.7901 -0.5173 0.3703 +41240TIP3 H133783 5.536 10.053 19.548 1.4746 0.1853 -0.1253 +41240TIP3 H233784 5.441 9.991 19.447 0.3276 -0.9780 1.5893 +41241TIP3 OH233785 0.878 10.118 1.245 -0.0678 0.3290 0.3554 +41241TIP3 H133786 0.889 10.191 1.183 1.9343 -1.6976 -1.9141 +41241TIP3 H233787 0.787 10.091 1.234 -1.0103 2.6925 1.6204 +41242TIP3 OH233788 3.799 4.341 20.609 -0.7230 0.0204 -0.5877 +41242TIP3 H133789 3.888 4.362 20.638 -1.0203 -0.9195 1.1281 +41242TIP3 H233790 3.810 4.265 20.551 -0.5889 -2.0136 1.9435 +41243TIP3 OH233791 7.179 0.017 21.147 0.7726 -0.0346 0.1904 +41243TIP3 H133792 7.091 0.038 21.116 -0.0963 -0.7901 2.0248 +41243TIP3 H233793 7.237 0.068 21.090 -0.6954 -1.0618 -2.3948 +41244TIP3 OH233794 11.415 4.924 20.965 0.2778 0.0361 -0.1981 +41244TIP3 H133795 11.362 4.885 20.896 0.6796 -0.0220 -0.4749 +41244TIP3 H233796 11.482 4.975 20.918 0.2218 0.4394 0.1508 +41245TIP3 OH233797 10.232 10.849 1.666 0.6349 0.2349 -0.1276 +41245TIP3 H133798 10.201 10.774 1.615 -0.0918 -0.5158 1.3744 +41245TIP3 H233799 10.177 10.922 1.636 -0.2323 -0.3407 0.0362 +41246TIP3 OH233800 1.723 11.006 21.522 -0.3328 0.7161 0.2914 +41246TIP3 H133801 1.728 11.040 21.611 -0.6234 -0.3707 0.7437 +41246TIP3 H233802 1.785 11.059 21.472 0.9815 0.3721 1.4711 +41247TIP3 OH233803 9.812 0.878 19.478 -0.1835 -0.1148 -0.0643 +41247TIP3 H133804 9.835 0.851 19.389 -0.1556 -0.4343 0.0376 +41247TIP3 H233805 9.847 0.966 19.486 -0.0332 -0.1496 -0.3129 +41248TIP3 OH233806 10.657 8.643 18.916 -0.2099 -0.6521 -0.0824 +41248TIP3 H133807 10.562 8.640 18.909 -0.4101 2.2423 -0.1396 +41248TIP3 H233808 10.689 8.593 18.841 -1.6910 -1.4286 -0.2228 +41249TIP3 OH233809 8.025 5.797 20.666 0.0220 0.2172 -0.0223 +41249TIP3 H133810 7.987 5.809 20.752 2.1615 -1.0415 1.1872 +41249TIP3 H233811 7.983 5.718 20.631 -1.3456 1.1118 -0.4877 +41250TIP3 OH233812 2.264 0.478 19.957 -0.4797 0.1342 -0.2098 +41250TIP3 H133813 2.331 0.416 19.928 0.8227 1.2516 0.3188 +41250TIP3 H233814 2.311 0.540 20.013 -2.1995 0.2373 1.1972 +41251TIP3 OH233815 6.162 6.398 3.733 -0.3585 0.2780 -0.0538 +41251TIP3 H133816 6.150 6.493 3.732 -1.6044 0.1396 0.3970 +41251TIP3 H233817 6.163 6.374 3.826 0.0185 -0.1448 -0.1606 +41252TIP3 OH233818 7.147 1.148 21.684 -0.5913 -0.4569 0.1679 +41252TIP3 H133819 7.184 1.098 21.611 -2.6814 -0.1673 -1.1653 +41252TIP3 H233820 7.176 1.237 21.670 0.8784 -0.7709 1.0131 +41253TIP3 OH233821 9.676 2.253 19.203 0.0980 -0.5397 0.2303 +41253TIP3 H133822 9.622 2.297 19.138 0.7974 0.3069 0.2125 +41253TIP3 H233823 9.672 2.309 19.280 1.4471 -0.1226 0.0263 +41254TIP3 OH233824 0.742 5.236 21.652 -0.8222 0.1643 0.4141 +41254TIP3 H133825 0.741 5.297 21.725 2.1929 0.9992 -0.0787 +41254TIP3 H233826 0.752 5.150 21.692 1.5409 0.6755 1.0852 +41255TIP3 OH233827 9.478 7.681 20.461 -0.2559 -0.5648 0.2553 +41255TIP3 H133828 9.414 7.611 20.446 -0.0513 -0.7161 0.0834 +41255TIP3 H233829 9.441 7.732 20.533 -1.5010 0.4423 -1.0236 +41256TIP3 OH233830 9.841 10.633 20.205 -0.2547 0.1131 0.3942 +41256TIP3 H133831 9.912 10.683 20.166 -0.2451 0.4394 0.8197 +41256TIP3 H233832 9.766 10.647 20.148 -0.4968 1.3605 0.9907 +41257TIP3 OH233833 2.236 3.640 1.863 -0.1923 0.2420 -0.0753 +41257TIP3 H133834 2.225 3.703 1.935 -0.8849 -0.9529 0.8834 +41257TIP3 H233835 2.308 3.677 1.811 -0.4612 1.7352 0.5534 +41258TIP3 OH233836 8.426 3.595 22.321 -0.0238 -0.3206 -0.3045 +41258TIP3 H133837 8.413 3.677 22.273 0.4671 0.4196 0.7716 +41258TIP3 H233838 8.372 3.605 22.399 1.2031 -0.3524 0.5842 +41259TIP3 OH233839 9.764 4.391 22.108 -0.3455 -0.7965 0.0079 +41259TIP3 H133840 9.711 4.395 22.029 -0.4084 -0.8413 0.0482 +41259TIP3 H233841 9.821 4.468 22.103 2.3645 -2.7514 -1.9762 +41260TIP3 OH233842 5.543 7.146 0.650 -0.2713 -0.2210 0.2356 +41260TIP3 H133843 5.455 7.160 0.616 -0.4795 0.5921 1.0789 +41260TIP3 H233844 5.560 7.222 0.705 1.1668 -0.1165 -0.3104 +41261TIP3 OH233845 7.314 3.791 1.520 0.4970 0.1884 -0.2407 +41261TIP3 H133846 7.279 3.756 1.602 1.2514 -1.7601 -0.7056 +41261TIP3 H233847 7.409 3.786 1.530 0.6260 1.3247 -0.6890 +41262TIP3 OH233848 7.150 5.868 0.890 -0.3861 -0.4075 0.3924 +41262TIP3 H133849 7.234 5.916 0.891 -0.2085 -0.7284 1.3803 +41262TIP3 H233850 7.093 5.919 0.947 -0.0842 -1.5383 1.7591 +41263TIP3 OH233851 0.197 0.938 0.094 -0.4315 0.1261 0.3158 +41263TIP3 H133852 0.230 0.956 0.006 -2.5667 1.9653 -0.2093 +41263TIP3 H233853 0.104 0.919 0.081 -1.1033 1.7008 2.2419 +41264TIP3 OH233854 5.268 8.821 19.990 0.2781 0.5144 -0.6206 +41264TIP3 H133855 5.225 8.901 19.961 -1.2203 0.0525 0.2017 +41264TIP3 H233856 5.217 8.750 19.950 0.7052 -0.0426 -0.2040 +41265TIP3 OH233857 0.212 5.466 3.234 -0.1885 0.0516 -0.3467 +41265TIP3 H133858 0.182 5.460 3.324 0.0704 2.2844 -0.0530 +41265TIP3 H233859 0.265 5.387 3.220 -1.0954 -0.8456 1.0838 +41266TIP3 OH233860 5.497 0.842 20.765 0.2379 0.1311 -0.2367 +41266TIP3 H133861 5.460 0.924 20.798 -2.1352 -0.7247 -0.5831 +41266TIP3 H233862 5.534 0.801 20.843 1.0050 1.2722 0.0339 +41267TIP3 OH233863 6.169 7.813 22.013 -0.8452 0.2339 -0.1866 +41267TIP3 H133864 6.209 7.823 22.100 -2.4209 2.3700 0.3920 +41267TIP3 H233865 6.127 7.727 22.016 1.6361 -1.0742 -0.0051 +41268TIP3 OH233866 10.157 10.107 0.528 0.2104 0.3817 0.4215 +41268TIP3 H133867 10.137 10.201 0.532 0.0552 0.4208 -1.0263 +41268TIP3 H233868 10.116 10.076 0.448 -0.5640 -1.1503 1.3567 +41269TIP3 OH233869 3.703 1.298 19.750 -0.1627 -0.1363 0.3113 +41269TIP3 H133870 3.781 1.269 19.797 0.6848 0.9663 -0.3626 +41269TIP3 H233871 3.631 1.281 19.811 0.4044 -2.3569 0.4689 +41270TIP3 OH233872 10.537 8.052 0.503 -0.1479 0.3883 0.1229 +41270TIP3 H133873 10.474 8.080 0.570 -0.8722 0.0654 -0.4058 +41270TIP3 H233874 10.570 8.134 0.467 -0.9892 0.5807 -0.2451 +41271TIP3 OH233875 8.004 11.493 20.748 0.2447 0.5242 0.2363 +41271TIP3 H133876 8.037 11.582 20.756 -0.0579 0.6546 0.0613 +41271TIP3 H233877 8.055 11.454 20.678 2.5513 -0.4569 2.2997 +41272TIP3 OH233878 6.843 10.549 1.773 0.2124 0.2336 -0.1367 +41272TIP3 H133879 6.806 10.582 1.691 1.3045 -0.2392 -0.8306 +41272TIP3 H233880 6.928 10.592 1.780 0.1603 0.2155 0.7251 +41273TIP3 OH233881 2.920 8.252 21.892 -0.1647 -0.3651 -0.3126 +41273TIP3 H133882 2.886 8.171 21.854 0.6939 -0.4726 -0.8681 +41273TIP3 H233883 2.903 8.319 21.825 0.2909 -0.3309 -0.3955 +41274TIP3 OH233884 2.057 7.842 19.533 0.3018 0.4193 0.1579 +41274TIP3 H133885 2.112 7.766 19.551 -0.8438 -0.4236 0.2282 +41274TIP3 H233886 2.107 7.894 19.470 0.9136 -0.6185 -0.2302 +41275TIP3 OH233887 4.303 4.974 3.908 0.3827 -0.1740 0.3052 +41275TIP3 H133888 4.244 4.927 3.850 1.6998 -1.8709 0.2801 +41275TIP3 H233889 4.257 4.977 3.992 0.2630 -1.4929 0.2983 +41276TIP3 OH233890 8.070 0.131 19.475 0.2734 0.6950 -0.7619 +41276TIP3 H133891 8.139 0.083 19.520 -1.0985 0.4664 1.2227 +41276TIP3 H233892 8.054 0.207 19.530 0.2629 1.8207 -2.2437 +41277TIP3 OH233893 6.208 5.452 0.788 -0.1212 0.3449 0.1534 +41277TIP3 H133894 6.196 5.357 0.780 -0.1848 0.4153 -0.6968 +41277TIP3 H233895 6.182 5.486 0.703 -0.4800 1.1693 0.5901 +41278TIP3 OH233896 0.971 2.968 21.009 -0.5563 -0.1041 0.0592 +41278TIP3 H133897 0.997 3.041 21.066 1.0463 -1.1202 0.6907 +41278TIP3 H233898 0.942 2.900 21.070 -0.6927 -0.5166 -0.4591 +41279TIP3 OH233899 3.054 10.781 1.349 -0.2387 0.2269 0.4409 +41279TIP3 H133900 2.972 10.748 1.385 0.3418 -0.0545 1.5595 +41279TIP3 H233901 3.053 10.875 1.367 0.8731 -0.1778 2.9959 +41280TIP3 OH233902 9.494 9.655 19.393 -0.4041 -0.0966 -0.5250 +41280TIP3 H133903 9.466 9.564 19.388 -2.3730 0.4724 -0.9103 +41280TIP3 H233904 9.508 9.671 19.487 -0.2172 -0.7472 -0.4392 +41281TIP3 OH233905 1.307 9.346 21.954 0.1139 0.1816 0.7599 +41281TIP3 H133906 1.374 9.314 21.893 -1.0925 -1.0168 0.0011 +41281TIP3 H233907 1.334 9.435 21.975 -0.5948 1.5767 -3.3663 +41282TIP3 OH233908 0.802 2.847 0.601 -0.2048 -0.3001 -0.4096 +41282TIP3 H133909 0.835 2.779 0.543 1.8845 0.3211 -0.0409 +41282TIP3 H233910 0.815 2.929 0.553 -1.3292 -0.0156 -0.2695 +41283TIP3 OH233911 9.990 6.739 1.230 0.2060 -0.1092 0.3471 +41283TIP3 H133912 9.908 6.746 1.279 0.4306 0.6730 0.6081 +41283TIP3 H233913 10.053 6.702 1.292 0.9511 2.4579 1.2285 +41284TIP3 OH233914 3.391 9.832 19.469 -1.1557 -0.2061 -0.9549 +41284TIP3 H133915 3.415 9.839 19.561 0.6447 0.3105 -1.4124 +41284TIP3 H233916 3.402 9.739 19.448 0.4836 -0.0146 -1.1110 +41285TIP3 OH233917 1.510 0.709 22.398 -0.0145 0.3953 -0.2945 +41285TIP3 H133918 1.505 0.615 22.380 -0.4833 0.4597 -0.5198 +41285TIP3 H233919 1.422 0.742 22.377 0.2059 0.9149 -0.4149 +41286TIP3 OH233920 8.895 3.830 20.527 0.4206 0.1989 0.1202 +41286TIP3 H133921 8.878 3.918 20.562 1.6453 0.1916 0.8214 +41286TIP3 H233922 8.982 3.808 20.561 -0.4563 -1.8991 1.1773 +41287TIP3 OH233923 1.893 10.932 2.134 0.1826 0.3908 0.0077 +41287TIP3 H133924 1.974 10.950 2.087 0.2123 0.0875 -0.0622 +41287TIP3 H233925 1.836 11.006 2.114 0.1803 0.2471 -0.5442 +41288TIP3 OH233926 0.788 11.248 21.570 0.8802 0.8657 0.4138 +41288TIP3 H133927 0.811 11.219 21.659 -1.7073 0.3062 1.0138 +41288TIP3 H233928 0.714 11.191 21.546 1.8088 0.6875 -2.3279 +41289TIP3 OH233929 11.080 6.942 19.925 0.3885 0.2788 0.1878 +41289TIP3 H133930 11.152 6.881 19.906 0.1098 0.5612 -1.9850 +41289TIP3 H233931 11.096 7.017 19.868 -1.4073 0.5298 -0.0333 +41290TIP3 OH233932 7.813 5.759 2.899 -0.4061 0.2299 -0.6133 +41290TIP3 H133933 7.836 5.691 2.835 -1.4433 0.5121 -1.3030 +41290TIP3 H233934 7.867 5.834 2.875 -1.0938 0.4731 -1.4298 +41291TIP3 OH233935 2.233 1.238 1.145 -0.4376 -0.2329 0.5868 +41291TIP3 H133936 2.279 1.207 1.067 0.6308 0.3428 0.9580 +41291TIP3 H233937 2.141 1.236 1.122 -0.1342 -0.0361 -0.7070 +41292TIP3 OH233938 5.252 2.842 0.874 -0.3839 0.2394 -0.3603 +41292TIP3 H133939 5.188 2.799 0.929 0.0864 1.0654 0.8744 +41292TIP3 H233940 5.236 2.807 0.786 -0.1455 -2.2916 0.5294 +41293TIP3 OH233941 8.546 5.676 0.780 -0.3139 -0.7649 0.0904 +41293TIP3 H133942 8.607 5.739 0.743 1.0471 -1.8188 0.4726 +41293TIP3 H233943 8.504 5.635 0.704 1.3640 -1.8493 -0.3181 +41294TIP3 OH233944 0.853 2.283 18.673 0.4216 0.3355 0.4245 +41294TIP3 H133945 0.776 2.321 18.716 0.0739 0.6020 -0.4198 +41294TIP3 H233946 0.889 2.223 18.738 -0.9126 -0.3441 0.5752 +41295TIP3 OH233947 7.614 3.031 19.219 -0.0882 -0.3798 -0.1928 +41295TIP3 H133948 7.597 2.945 19.180 0.0103 -0.4522 -0.0766 +41295TIP3 H233949 7.558 3.033 19.297 -2.7606 1.0184 -2.0115 +41296TIP3 OH233950 6.428 4.395 3.863 -0.3453 0.1540 -0.0705 +41296TIP3 H133951 6.425 4.334 3.937 -2.2867 0.9331 0.5548 +41296TIP3 H233952 6.470 4.474 3.899 2.5673 -0.8196 -0.9902 +41297TIP3 OH233953 10.182 4.069 19.684 -0.0914 0.1429 0.1693 +41297TIP3 H133954 10.269 4.086 19.719 -0.3823 -0.1933 1.1050 +41297TIP3 H233955 10.146 4.155 19.664 0.7258 0.2394 -0.9168 +41298TIP3 OH233956 6.252 7.357 0.052 0.2435 -0.1151 0.0960 +41298TIP3 H133957 6.234 7.279 -0.001 1.4786 -0.4455 0.1330 +41298TIP3 H233958 6.303 7.413 -0.006 1.4683 -0.4116 0.8536 +41299TIP3 OH233959 9.068 0.961 20.658 0.5826 -0.1915 -0.0788 +41299TIP3 H133960 9.058 0.909 20.737 -0.9200 1.0437 0.5926 +41299TIP3 H233961 9.002 0.927 20.598 0.1803 0.3515 0.0477 +41300TIP3 OH233962 3.895 11.361 20.623 -0.2970 0.0294 -0.4217 +41300TIP3 H133963 3.921 11.370 20.715 -1.5473 -1.4875 0.1212 +41300TIP3 H233964 3.899 11.450 20.588 -2.4128 1.1301 1.8486 +41301TIP3 OH233965 8.662 2.999 21.836 -0.0680 -0.0912 0.0928 +41301TIP3 H133966 8.576 3.004 21.795 0.2605 2.3632 -0.4987 +41301TIP3 H233967 8.705 3.080 21.809 1.4934 -0.0454 2.4633 +41302TIP3 OH233968 0.063 10.634 21.097 -0.5105 -0.1183 -0.7613 +41302TIP3 H133969 0.019 10.699 21.041 -1.5856 -0.7882 -0.7314 +41302TIP3 H233970 -0.009 10.594 21.146 0.2082 -0.9362 -0.3709 +41303TIP3 OH233971 9.794 11.255 1.127 0.1311 -0.4093 0.4566 +41303TIP3 H133972 9.761 11.166 1.117 1.5494 -1.0456 1.0735 +41303TIP3 H233973 9.818 11.261 1.220 -0.9477 0.9982 0.6789 +41304TIP3 OH233974 8.711 1.535 0.820 -0.2381 0.0952 0.1169 +41304TIP3 H133975 8.617 1.531 0.807 -0.2299 -1.8182 0.4645 +41304TIP3 H233976 8.735 1.449 0.853 1.3987 1.0958 1.6884 +41305TIP3 OH233977 9.659 6.852 19.695 -0.4141 0.9495 -0.4384 +41305TIP3 H133978 9.714 6.891 19.626 -1.0638 1.1776 -0.8314 +41305TIP3 H233979 9.689 6.761 19.700 0.5128 1.2539 -0.1248 +41306TIP3 OH233980 5.728 5.605 1.344 -0.1264 -0.0379 -0.0641 +41306TIP3 H133981 5.713 5.619 1.250 0.0546 -0.5319 -0.1677 +41306TIP3 H233982 5.786 5.677 1.370 -0.9459 0.6571 -0.1158 +41307TIP3 OH233983 3.310 11.243 2.117 -0.2070 0.4259 0.0994 +41307TIP3 H133984 3.230 11.288 2.091 -0.6764 -0.3077 0.2585 +41307TIP3 H233985 3.288 11.200 2.200 0.6625 1.0610 0.6798 +41308TIP3 OH233986 6.123 2.065 0.558 -0.5116 -0.2165 0.0756 +41308TIP3 H133987 6.154 2.041 0.646 -1.2010 -0.9552 0.1264 +41308TIP3 H233988 6.184 2.020 0.499 -0.9690 -0.9986 0.1802 +41309TIP3 OH233989 7.508 2.472 1.824 -0.2332 -0.3670 0.2893 +41309TIP3 H133990 7.522 2.473 1.729 1.7350 -1.0847 0.5225 +41309TIP3 H233991 7.582 2.422 1.858 1.8955 3.8656 2.6495 +41310TIP3 OH233992 7.924 10.140 21.004 -0.1831 0.6395 -0.2252 +41310TIP3 H133993 7.941 10.156 21.097 -0.6283 0.5420 -0.1242 +41310TIP3 H233994 7.851 10.078 21.004 1.0195 -0.8286 -0.6120 +41311TIP3 OH233995 8.592 0.551 22.325 0.4393 -0.8260 0.0330 +41311TIP3 H133996 8.658 0.599 22.276 0.6196 -1.6799 -0.5826 +41311TIP3 H233997 8.617 0.562 22.417 1.2668 -0.8809 -0.1789 +41312TIP3 OH233998 3.860 8.368 21.856 -0.0850 -0.3016 0.0167 +41312TIP3 H133999 3.923 8.423 21.809 -1.3995 -0.8713 -2.5861 +41312TIP3 H234000 3.866 8.283 21.813 -3.5492 -0.0043 -1.3113 +41313TIP3 OH234001 5.266 8.690 0.021 -0.6832 -0.0130 -0.2023 +41313TIP3 H134002 5.252 8.614 0.078 0.9702 -1.1317 -1.1746 +41313TIP3 H234003 5.341 8.665 -0.033 0.7396 2.8498 0.2942 +41314TIP3 OH234004 3.848 1.544 20.164 -0.4861 0.3191 -0.2400 +41314TIP3 H134005 3.799 1.569 20.086 -0.3263 -0.6424 -0.6505 +41314TIP3 H234006 3.823 1.609 20.230 0.0010 1.6300 -1.3088 +41315TIP3 OH234007 6.613 0.868 22.259 -0.8503 0.1905 -0.5080 +41315TIP3 H134008 6.694 0.842 22.303 -1.3717 -0.2112 0.2187 +41315TIP3 H234009 6.637 0.946 22.209 0.6186 -1.3089 -2.3158 +41316TIP3 OH234010 5.130 3.265 3.119 0.1615 0.1641 -0.1435 +41316TIP3 H134011 5.085 3.199 3.172 -0.4538 -0.7183 -1.7094 +41316TIP3 H234012 5.136 3.342 3.177 -1.1647 -0.5080 0.9366 +41317TIP3 OH234013 10.577 11.031 19.042 0.1660 -0.3356 0.0454 +41317TIP3 H134014 10.596 11.105 18.983 -1.7381 0.1611 -0.0256 +41317TIP3 H234015 10.555 11.073 19.125 -1.4771 -0.7511 -0.1469 +41318TIP3 OH234016 7.304 10.659 19.216 -0.4574 -0.0071 -0.3944 +41318TIP3 H134017 7.369 10.644 19.285 -0.5752 -1.5644 -0.5830 +41318TIP3 H234018 7.354 10.649 19.134 -0.3847 1.5170 -0.5675 +41319TIP3 OH234019 4.347 0.232 21.570 0.0477 -0.0743 0.6186 +41319TIP3 H134020 4.304 0.180 21.503 -0.8042 0.7368 0.5013 +41319TIP3 H234021 4.412 0.174 21.609 -0.5411 -1.0502 0.1707 +41320TIP3 OH234022 11.262 3.365 20.762 0.7409 -0.5814 0.0160 +41320TIP3 H134023 11.170 3.337 20.770 0.7133 -0.7300 -0.7816 +41320TIP3 H234024 11.279 3.366 20.668 1.7597 -1.1959 0.1768 +41321TIP3 OH234025 4.336 7.019 20.252 -0.1283 -0.3253 -0.4542 +41321TIP3 H134026 4.381 7.089 20.300 0.1703 -1.3458 0.8037 +41321TIP3 H234027 4.266 6.990 20.311 0.7812 -2.1954 -0.2270 +41322TIP3 OH234028 8.434 9.917 19.326 -0.0682 -0.6017 0.2602 +41322TIP3 H134029 8.411 9.824 19.327 -1.3834 -0.3112 1.2240 +41322TIP3 H234030 8.377 9.956 19.393 -0.8548 1.1825 -1.3527 +41323TIP3 OH234031 0.568 4.576 0.038 -0.8390 -0.3791 -0.2066 +41323TIP3 H134032 0.565 4.642 -0.031 0.5035 0.4754 0.5079 +41323TIP3 H234033 0.591 4.625 0.117 0.5789 -1.7331 0.2739 +41324TIP3 OH234034 6.410 4.060 1.676 -0.3073 -0.5707 -0.3549 +41324TIP3 H134035 6.377 3.988 1.729 -0.6667 -0.2268 -0.1095 +41324TIP3 H234036 6.497 4.031 1.648 1.0452 0.2744 2.5442 +41325TIP3 OH234037 11.091 8.830 18.889 -0.5560 -0.3923 -0.3764 +41325TIP3 H134038 11.066 8.738 18.896 1.2574 -0.8982 -0.0671 +41325TIP3 H234039 11.065 8.855 18.800 -2.8278 -0.5982 0.1600 +41326TIP3 OH234040 6.487 11.547 19.399 0.0185 0.5317 -0.2620 +41326TIP3 H134041 6.551 11.525 19.466 0.4493 -1.0131 -1.1260 +41326TIP3 H234042 6.526 11.517 19.317 -2.0020 -1.0121 -0.7612 +41327TIP3 OH234043 11.267 9.841 21.716 0.5075 -0.2666 -0.4079 +41327TIP3 H134044 11.284 9.815 21.625 0.0910 -1.5050 -0.1509 +41327TIP3 H234045 11.216 9.921 21.709 -1.2398 -1.3920 -1.3417 +41328TIP3 OH234046 8.171 8.353 1.014 0.1008 0.1388 -0.2098 +41328TIP3 H134047 8.129 8.438 1.004 -1.5553 -0.8099 -1.8391 +41328TIP3 H234048 8.264 8.373 1.023 -0.1790 2.0904 -1.1771 +41329TIP3 OH234049 1.034 2.910 19.370 0.3441 0.0562 0.2393 +41329TIP3 H134050 1.053 2.828 19.324 0.1843 -1.9150 3.3772 +41329TIP3 H234051 0.955 2.890 19.420 0.9162 1.7788 1.9042 +41330TIP3 OH234052 0.262 3.944 19.682 -0.0918 0.4186 0.2572 +41330TIP3 H134053 0.219 3.893 19.614 -1.2608 0.3644 1.0031 +41330TIP3 H234054 0.243 4.035 19.659 1.7968 0.5665 -0.9416 +41331TIP3 OH234055 1.252 10.581 20.496 0.0098 -0.0387 -0.1092 +41331TIP3 H134056 1.321 10.613 20.553 0.8502 -1.9835 0.0408 +41331TIP3 H234057 1.272 10.618 20.410 1.0366 -0.2974 0.0099 +41332TIP3 OH234058 1.724 2.642 1.571 -0.1304 0.4896 -0.5371 +41332TIP3 H134059 1.758 2.671 1.656 1.2701 -0.6750 -0.6520 +41332TIP3 H234060 1.671 2.564 1.592 -1.3283 1.2788 -0.5545 +41333TIP3 OH234061 2.834 10.753 2.238 -0.0161 -0.3151 -0.1902 +41333TIP3 H134062 2.905 10.688 2.242 0.3022 -0.0473 -1.2438 +41333TIP3 H234063 2.873 10.833 2.272 -0.4276 -0.6698 1.1715 +41334TIP3 OH234064 8.905 5.097 19.960 0.3735 -0.5162 -0.3283 +41334TIP3 H134065 8.954 5.034 20.013 -2.7476 -1.3837 1.7519 +41334TIP3 H234066 8.924 5.181 20.000 0.4906 -0.7873 0.1944 +41335TIP3 OH234067 6.062 11.093 21.987 0.2658 -0.2619 -0.1232 +41335TIP3 H134068 6.065 11.119 22.079 -0.9323 -0.8490 0.1006 +41335TIP3 H234069 5.969 11.101 21.963 0.5438 -0.2694 -1.2334 +41336TIP3 OH234070 1.971 1.679 1.404 0.1939 0.3960 0.2583 +41336TIP3 H134071 1.899 1.641 1.354 -0.8003 0.7946 1.3268 +41336TIP3 H234072 2.047 1.674 1.345 -1.0663 1.5237 -1.5650 +41337TIP3 OH234073 0.946 8.834 1.445 0.2617 -0.3795 0.3277 +41337TIP3 H134074 0.898 8.838 1.528 1.9450 -0.3831 1.3288 +41337TIP3 H234075 0.955 8.926 1.418 -0.0842 -0.3655 0.2506 +41338TIP3 OH234076 7.628 3.015 20.769 -0.3986 0.0599 0.2144 +41338TIP3 H134077 7.682 3.020 20.848 0.9408 2.1179 -0.7586 +41338TIP3 H234078 7.690 3.011 20.697 -1.6009 -1.7901 -0.8092 +41339TIP3 OH234079 8.049 3.240 19.790 0.7282 -0.2636 0.1855 +41339TIP3 H134080 7.972 3.264 19.841 -0.0093 0.5196 -1.2497 +41339TIP3 H234081 8.123 3.274 19.841 0.0468 0.0305 0.9885 +41340TIP3 OH234082 10.353 9.882 1.156 0.2959 -0.1209 -0.1663 +41340TIP3 H134083 10.351 9.858 1.249 0.0779 -0.6655 -0.3052 +41340TIP3 H234084 10.357 9.798 1.110 1.2870 0.1581 -0.6326 +41341TIP3 OH234085 11.413 2.748 1.315 0.0924 -0.0976 -0.4531 +41341TIP3 H134086 11.425 2.813 1.384 -2.6766 2.0409 -1.7356 +41341TIP3 H234087 11.478 2.772 1.248 1.5618 -1.0441 0.5891 +41342TIP3 OH234088 0.125 3.553 1.522 0.2780 0.1159 -0.2999 +41342TIP3 H134089 0.138 3.464 1.489 0.0143 0.2163 -0.6807 +41342TIP3 H234090 0.037 3.577 1.493 -0.0570 0.1241 0.6720 +41343TIP3 OH234091 2.283 9.142 19.832 0.1955 0.5686 0.7236 +41343TIP3 H134092 2.202 9.100 19.860 0.6663 -1.0223 -0.1570 +41343TIP3 H234093 2.273 9.153 19.738 0.5259 1.4532 0.7876 +41344TIP3 OH234094 1.774 7.418 19.956 0.5340 0.3930 0.0497 +41344TIP3 H134095 1.757 7.510 19.979 -0.5707 0.1470 0.2332 +41344TIP3 H234096 1.729 7.368 20.023 2.1196 -0.3114 0.6501 +41345TIP3 OH234097 2.554 3.890 2.986 0.3794 -0.1384 -0.6380 +41345TIP3 H134098 2.468 3.920 2.956 -0.7153 -1.5961 0.8371 +41345TIP3 H234099 2.611 3.966 2.976 -1.1168 0.9255 -1.4970 +41346TIP3 OH234100 2.839 9.090 2.204 0.0862 0.3424 -0.6480 +41346TIP3 H134101 2.836 8.998 2.227 -0.3789 0.4110 -0.4166 +41346TIP3 H234102 2.898 9.095 2.129 -1.8232 -0.5074 -2.2946 +41347TIP3 OH234103 7.084 9.426 22.419 0.4298 -0.5493 -0.1904 +41347TIP3 H134104 7.035 9.429 22.501 0.3343 -1.0596 -0.2264 +41347TIP3 H234105 7.033 9.480 22.358 -1.4519 -2.9877 -0.9533 +41348TIP3 OH234106 8.293 1.482 21.353 0.0845 0.1563 0.1687 +41348TIP3 H134107 8.364 1.445 21.406 0.2909 1.3474 0.7516 +41348TIP3 H234108 8.333 1.501 21.268 0.1579 -0.2411 0.1105 +41349TIP3 OH234109 8.103 10.543 20.731 -0.0873 -0.1752 -0.3433 +41349TIP3 H134110 8.041 10.483 20.772 -0.8580 0.6795 -0.2342 +41349TIP3 H234111 8.057 10.627 20.727 1.2765 0.6478 0.3173 +41350TIP3 OH234112 5.778 0.863 2.564 0.1285 -0.1922 -0.1000 +41350TIP3 H134113 5.830 0.918 2.506 -1.5079 0.8153 -0.6847 +41350TIP3 H234114 5.801 0.893 2.652 0.2049 0.5592 -0.3649 +41351TIP3 OH234115 10.491 7.224 19.856 0.1955 0.3046 0.2010 +41351TIP3 H134116 10.495 7.167 19.932 0.3731 -0.2814 -0.2444 +41351TIP3 H234117 10.469 7.166 19.783 -0.7668 0.9827 -0.0691 +41352TIP3 OH234118 2.769 8.740 22.371 -0.4266 -0.3262 -0.0091 +41352TIP3 H134119 2.680 8.769 22.349 -0.1498 -0.1084 -0.8338 +41352TIP3 H234120 2.777 8.654 22.330 1.0666 1.2338 -3.2836 +41353TIP3 OH234121 1.602 10.655 2.503 0.3877 0.3266 0.7214 +41353TIP3 H134122 1.557 10.680 2.583 0.8323 1.5276 0.6253 +41353TIP3 H234123 1.579 10.563 2.489 -1.1953 0.6311 1.2083 +41354TIP3 OH234124 7.732 9.535 1.238 -0.3264 0.0364 -0.1527 +41354TIP3 H134125 7.781 9.603 1.283 0.1685 0.0837 -0.7411 +41354TIP3 H234126 7.791 9.505 1.169 -0.7157 -0.6645 -0.1938 +41355TIP3 OH234127 1.977 2.054 1.199 -0.2763 -0.5493 0.4978 +41355TIP3 H134128 1.983 1.973 1.147 1.4156 -0.0590 -0.1330 +41355TIP3 H234129 1.968 2.024 1.289 -1.1634 -1.4204 0.1412 +41356TIP3 OH234130 6.138 11.086 2.804 -0.0744 -0.6522 -0.7099 +41356TIP3 H134131 6.214 11.088 2.746 1.9445 -0.2132 1.7519 +41356TIP3 H234132 6.087 11.163 2.780 1.5968 0.4794 -0.8369 +41357TIP3 OH234133 5.012 3.789 21.986 -0.7523 -0.0449 -0.6384 +41357TIP3 H134134 5.080 3.734 22.026 -0.2994 0.5805 -0.5204 +41357TIP3 H234135 4.948 3.728 21.952 0.1857 -0.6906 -1.3110 +41358TIP3 OH234136 5.841 3.617 0.546 0.3121 -0.0446 0.2064 +41358TIP3 H134137 5.897 3.549 0.584 0.9225 1.3150 1.8753 +41358TIP3 H234138 5.777 3.636 0.614 -0.7052 0.0916 -0.7736 +41359TIP3 OH234139 4.562 8.181 3.577 0.1140 0.5192 0.4243 +41359TIP3 H134140 4.508 8.260 3.574 -0.0629 0.3733 -0.5368 +41359TIP3 H234141 4.633 8.204 3.637 -0.1510 1.2689 0.4693 +41360TIP3 OH234142 2.746 0.360 21.970 -0.3820 -0.1413 -0.0353 +41360TIP3 H134143 2.758 0.316 22.054 -0.3918 0.6458 0.3903 +41360TIP3 H234144 2.802 0.312 21.910 -2.5207 -2.5674 -0.2843 +41361TIP3 OH234145 1.454 5.080 1.120 -0.1797 0.0103 -0.0386 +41361TIP3 H134146 1.366 5.117 1.123 0.0586 0.5666 0.5556 +41361TIP3 H234147 1.462 5.032 1.202 0.4780 0.9767 0.4884 +41362TIP3 OH234148 8.535 9.372 19.862 -0.1949 0.8128 0.0385 +41362TIP3 H134149 8.494 9.312 19.800 0.5862 2.5471 -2.2854 +41362TIP3 H234150 8.462 9.415 19.906 -0.7571 -1.0213 0.9798 +41363TIP3 OH234151 5.264 4.644 19.598 -0.7471 0.8230 -0.0128 +41363TIP3 H134152 5.336 4.687 19.644 1.0988 -0.3313 -1.6992 +41363TIP3 H234153 5.302 4.565 19.561 -3.4084 -0.9528 0.7577 +41364TIP3 OH234154 2.750 11.048 1.613 -0.2573 0.0169 -0.2877 +41364TIP3 H134155 2.820 11.112 1.628 -0.9260 1.0008 -1.1181 +41364TIP3 H234156 2.720 11.067 1.524 -1.9693 0.0225 0.2537 +41365TIP3 OH234157 11.039 7.168 18.578 -0.4293 -0.1870 -0.1207 +41365TIP3 H134158 11.031 7.074 18.564 3.0941 -0.4155 -1.6263 +41365TIP3 H234159 11.079 7.176 18.665 1.6073 -0.3018 -1.0009 +41366TIP3 OH234160 0.614 10.017 1.179 -0.0134 0.1104 0.3186 +41366TIP3 H134161 0.590 10.044 1.091 1.0109 0.2297 0.0562 +41366TIP3 H234162 0.531 9.995 1.222 -0.4182 -1.4651 -1.1661 +41367TIP3 OH234163 7.955 4.651 0.988 -0.6028 -0.1113 0.3369 +41367TIP3 H134164 8.040 4.640 1.030 -1.2037 -2.9119 1.0581 +41367TIP3 H234165 7.900 4.695 1.053 -0.3524 -0.5134 0.8218 +41368TIP3 OH234166 10.633 9.497 2.270 0.3151 0.3531 -0.1093 +41368TIP3 H134167 10.713 9.498 2.323 1.4264 -0.2064 -1.6919 +41368TIP3 H234168 10.588 9.417 2.297 0.4875 0.4651 0.5218 +41369TIP3 OH234169 6.093 3.758 21.196 0.7822 -0.2345 -0.2765 +41369TIP3 H134170 6.085 3.692 21.265 0.3242 -0.0389 -0.1429 +41369TIP3 H234171 6.064 3.714 21.116 1.4080 -0.4917 -0.3658 +41370TIP3 OH234172 5.299 4.548 21.042 -0.0225 0.0383 0.3491 +41370TIP3 H134173 5.264 4.578 20.958 -0.4005 1.2248 0.9044 +41370TIP3 H234174 5.342 4.625 21.079 -2.2112 0.3993 2.4439 +41371TIP3 OH234175 6.831 8.829 0.268 1.1836 0.2895 0.3197 +41371TIP3 H134176 6.815 8.907 0.321 0.9701 0.9788 -0.7156 +41371TIP3 H234177 6.769 8.836 0.196 1.0353 -0.9440 0.3058 +41372TIP3 OH234178 0.946 11.123 0.707 -0.6100 -0.4949 0.0243 +41372TIP3 H134179 0.920 11.214 0.722 1.1964 -0.2857 2.5629 +41372TIP3 H234180 1.035 11.130 0.672 0.4748 -1.2187 2.4380 +41373TIP3 OH234181 0.647 9.775 2.855 0.4816 0.0960 -0.1559 +41373TIP3 H134182 0.620 9.686 2.830 -0.2065 0.2520 0.0152 +41373TIP3 H234183 0.641 9.825 2.774 -1.0859 0.4420 0.1397 +41374TIP3 OH234184 4.654 10.254 20.409 0.0246 -0.1244 0.0668 +41374TIP3 H134185 4.716 10.304 20.355 0.7233 -0.5188 0.4838 +41374TIP3 H234186 4.633 10.313 20.482 2.8918 -1.2689 2.0073 +41375TIP3 OH234187 6.460 9.266 20.134 -0.6946 0.3412 0.8315 +41375TIP3 H134188 6.472 9.171 20.136 1.6529 0.5766 0.8460 +41375TIP3 H234189 6.532 9.300 20.188 -1.7430 2.1111 1.1750 +41376TIP3 OH234190 9.017 0.920 19.340 -0.4619 -0.6956 -0.2012 +41376TIP3 H134191 8.992 0.843 19.290 1.1150 -2.4449 1.5670 +41376TIP3 H234192 9.004 0.895 19.431 -2.8811 2.2355 0.4342 +41377TIP3 OH234193 11.139 10.075 19.846 0.3042 0.0185 -0.4756 +41377TIP3 H134194 11.052 10.042 19.823 0.5486 -0.3830 -0.8218 +41377TIP3 H234195 11.123 10.134 19.920 -0.2791 0.0475 -0.6217 +41378TIP3 OH234196 1.003 6.659 3.094 0.1370 0.0789 0.0925 +41378TIP3 H134197 1.012 6.564 3.089 -0.5596 0.0257 -0.3170 +41378TIP3 H234198 1.028 6.681 3.183 0.1683 -0.5041 0.2307 +41379TIP3 OH234199 1.974 7.586 2.712 -0.0401 -0.2118 0.2810 +41379TIP3 H134200 1.913 7.629 2.772 -0.0200 1.6088 -0.9163 +41379TIP3 H234201 1.978 7.644 2.636 1.6583 -1.2932 -0.5271 +41380TIP3 OH234202 6.179 3.902 19.995 -0.4285 -0.0094 0.0062 +41380TIP3 H134203 6.086 3.924 19.994 -0.5250 0.2270 -3.7710 +41380TIP3 H234204 6.188 3.835 19.927 2.2991 0.8677 -0.6251 +41381TIP3 OH234205 0.463 4.550 22.241 0.2404 -0.2776 -0.1771 +41381TIP3 H134206 0.466 4.511 22.154 0.5343 -0.0854 -0.2548 +41381TIP3 H234207 0.535 4.614 22.242 0.0047 -0.0086 0.0744 +41382TIP3 OH234208 6.768 0.256 20.614 0.6375 0.0596 -0.2685 +41382TIP3 H134209 6.692 0.225 20.564 1.5542 -0.8664 -1.1543 +41382TIP3 H234210 6.836 0.268 20.548 0.8574 2.3399 0.3107 +41383TIP3 OH234211 7.276 10.948 2.285 0.0950 0.0035 0.6776 +41383TIP3 H134212 7.365 10.971 2.310 -0.2968 0.7713 1.4177 +41383TIP3 H234213 7.273 10.853 2.293 -0.0233 0.1549 3.8034 +41384TIP3 OH234214 5.570 5.130 20.673 0.1167 -0.0444 0.2168 +41384TIP3 H134215 5.553 5.178 20.592 -1.3925 0.7693 0.9812 +41384TIP3 H234216 5.500 5.066 20.679 -1.5505 1.8160 2.2646 +41385TIP3 OH234217 6.024 8.151 1.595 0.2053 -0.3068 0.1195 +41385TIP3 H134218 5.959 8.146 1.664 -0.5378 1.2872 -0.4199 +41385TIP3 H234219 5.984 8.206 1.528 1.4019 -0.7772 -1.0324 +41386TIP3 OH234220 0.295 2.394 1.489 0.1336 -0.2945 -0.1067 +41386TIP3 H134221 0.387 2.387 1.514 0.3693 0.5779 -0.6685 +41386TIP3 H234222 0.255 2.313 1.518 0.5227 0.3756 2.5211 +41387TIP3 OH234223 7.734 6.557 21.492 -0.7250 -0.3707 -0.6844 +41387TIP3 H134224 7.804 6.622 21.484 -0.2816 -0.6906 0.3501 +41387TIP3 H234225 7.664 6.590 21.437 -0.4572 0.9417 -0.2734 +41388TIP3 OH234226 0.705 2.527 21.938 0.4602 -0.4357 0.2300 +41388TIP3 H134227 0.729 2.434 21.946 0.2692 -0.6172 -1.1342 +41388TIP3 H234228 0.632 2.537 21.999 0.7387 -1.0856 0.6848 +41389TIP3 OH234229 9.667 6.052 20.632 -0.0586 -0.0205 -0.2301 +41389TIP3 H134230 9.683 5.958 20.630 -0.2945 -0.0555 -0.9454 +41389TIP3 H234231 9.593 6.065 20.573 -1.3937 0.3767 1.4649 +41390TIP3 OH234232 8.424 10.271 20.197 0.0631 -0.4839 0.3912 +41390TIP3 H134233 8.371 10.192 20.210 -0.4306 -0.0213 1.2604 +41390TIP3 H234234 8.360 10.342 20.193 0.5003 -0.1141 -0.4209 +41391TIP3 OH234235 5.853 1.623 21.138 -0.1609 0.0216 -0.0472 +41391TIP3 H134236 5.811 1.651 21.057 0.0709 0.5903 0.0252 +41391TIP3 H234237 5.945 1.610 21.115 -0.1401 -0.0485 0.0722 +41392TIP3 OH234238 2.090 2.785 21.987 -0.1281 -0.5632 -0.5580 +41392TIP3 H134239 2.089 2.690 21.975 -1.0734 -0.6711 0.2079 +41392TIP3 H234240 2.074 2.820 21.899 0.4398 -1.1028 -0.8863 +41393TIP3 OH234241 7.902 8.405 19.663 -0.0343 0.4397 0.3547 +41393TIP3 H134242 7.810 8.412 19.640 -0.0656 0.9610 0.6362 +41393TIP3 H234243 7.913 8.460 19.740 0.8072 1.5696 -0.5376 +41394TIP3 OH234244 8.640 9.557 19.256 -0.6693 -0.1535 -0.3616 +41394TIP3 H134245 8.570 9.599 19.305 -0.9553 -1.3350 0.2894 +41394TIP3 H234246 8.677 9.626 19.202 0.8017 1.6376 2.7233 +41395TIP3 OH234247 1.939 11.426 1.595 0.2289 -0.6828 0.0899 +41395TIP3 H134248 1.899 11.353 1.547 0.4415 -0.5751 -0.2513 +41395TIP3 H234249 1.934 11.500 1.534 0.7788 -0.6211 0.1184 +41396TIP3 OH234250 5.083 0.560 3.263 -0.1596 -0.1788 0.0905 +41396TIP3 H134251 5.119 0.638 3.304 1.1354 -0.6180 -0.1475 +41396TIP3 H234252 5.141 0.489 3.292 -0.2781 -0.7712 -1.0562 +41397TIP3 OH234253 11.529 10.385 21.211 -0.3211 0.2240 -0.2457 +41397TIP3 H134254 11.505 10.293 21.214 -5.2134 1.2374 -0.5354 +41397TIP3 H234255 11.545 10.409 21.302 1.6310 -0.9018 -0.2267 +41398TIP3 OH234256 7.580 2.062 0.993 0.0829 -0.4701 0.3775 +41398TIP3 H134257 7.591 2.086 1.085 -0.7842 0.0107 0.3677 +41398TIP3 H234258 7.614 1.973 0.988 0.2375 -0.4680 1.1389 +41399TIP3 OH234259 5.180 11.569 0.182 -0.1064 -0.0652 -0.1046 +41399TIP3 H134260 5.209 11.547 0.094 1.1874 -0.0392 0.2970 +41399TIP3 H234261 5.163 11.485 0.224 -2.2617 -0.0694 -0.8208 +41400TIP3 OH234262 7.627 3.384 20.599 -0.1792 -0.3424 0.1197 +41400TIP3 H134263 7.698 3.408 20.660 1.3032 -0.5655 -1.4459 +41400TIP3 H234264 7.572 3.324 20.650 0.7890 -0.2128 1.3806 +41401TIP3 OH234265 4.504 4.696 20.198 -0.6286 -0.6111 -0.1872 +41401TIP3 H134266 4.501 4.791 20.211 1.3827 -0.3946 -0.8835 +41401TIP3 H234267 4.435 4.678 20.134 0.3060 0.7366 -1.6517 +41402TIP3 OH234268 8.922 8.322 0.199 0.2616 0.3234 0.0435 +41402TIP3 H134269 8.856 8.302 0.266 0.4515 -0.3796 0.0287 +41402TIP3 H234270 8.977 8.390 0.240 -0.0151 0.3721 0.3437 +41403TIP3 OH234271 8.871 1.900 21.890 -0.2275 -0.3659 -0.1667 +41403TIP3 H134272 8.783 1.909 21.853 -0.1113 1.6368 -0.0669 +41403TIP3 H234273 8.905 1.989 21.894 1.3935 -0.9722 0.8544 +41404TIP3 OH234274 2.437 6.612 21.932 -0.4857 -0.3995 -0.1664 +41404TIP3 H134275 2.507 6.672 21.956 -0.2369 -0.5593 -0.4967 +41404TIP3 H234276 2.418 6.564 22.013 -1.2129 0.6438 0.3105 +41405TIP3 OH234277 2.846 5.480 0.532 -0.0521 0.3930 0.4922 +41405TIP3 H134278 2.834 5.441 0.619 0.9994 -0.4490 0.2686 +41405TIP3 H234279 2.911 5.425 0.489 -1.3954 0.1070 -1.2753 +41406TIP3 OH234280 3.028 9.135 20.918 0.4336 -0.7830 0.2902 +41406TIP3 H134281 2.957 9.199 20.904 0.4491 -1.0377 -1.1776 +41406TIP3 H234282 3.022 9.077 20.842 2.4749 -0.5768 -0.0639 +41407TIP3 OH234283 11.016 0.380 21.372 -0.1137 0.4912 0.1895 +41407TIP3 H134284 11.094 0.354 21.323 -1.4595 -2.9943 -0.3748 +41407TIP3 H234285 10.944 0.372 21.309 -1.4304 -0.6079 1.7401 +41408TIP3 OH234286 3.665 3.420 19.174 0.7001 0.4166 -0.1966 +41408TIP3 H134287 3.638 3.429 19.082 -0.6351 1.1592 0.2456 +41408TIP3 H234288 3.629 3.335 19.201 0.8497 0.3275 -0.2746 +41409TIP3 OH234289 8.155 9.555 2.188 -0.3847 -0.2248 0.3010 +41409TIP3 H134290 8.094 9.485 2.163 -1.2142 0.8096 -0.6871 +41409TIP3 H234291 8.230 9.543 2.130 0.5820 -1.7316 1.7734 +41410TIP3 OH234292 7.465 9.940 0.559 0.0296 -0.1987 0.2859 +41410TIP3 H134293 7.493 9.938 0.651 -1.8096 2.5786 1.0312 +41410TIP3 H234294 7.411 10.019 0.552 2.1876 1.1726 -3.8353 +41411TIP3 OH234295 8.095 1.385 20.904 0.2409 0.3455 0.2078 +41411TIP3 H134296 8.112 1.303 20.951 0.4416 -0.2421 -0.8569 +41411TIP3 H234297 8.179 1.432 20.906 0.4592 -0.0146 -0.1876 +41412TIP3 OH234298 10.433 0.041 20.043 -0.6027 -0.0701 -0.1913 +41412TIP3 H134299 10.435 -0.037 20.099 -0.7143 -0.0598 -0.1722 +41412TIP3 H234300 10.356 0.090 20.074 0.7714 1.2321 1.4023 +41413TIP3 OH234301 4.418 5.697 22.249 -0.0908 0.1220 -0.2926 +41413TIP3 H134302 4.490 5.647 22.211 -0.4461 0.2398 -1.1301 +41413TIP3 H234303 4.459 5.751 22.317 0.6805 0.5289 -1.0648 +41414TIP3 OH234304 1.501 2.713 0.570 0.1884 -0.4674 0.0005 +41414TIP3 H134305 1.552 2.670 0.639 0.4800 -1.8250 -1.0331 +41414TIP3 H234306 1.459 2.642 0.522 -0.2586 0.4644 -1.0436 +41415TIP3 OH234307 5.257 8.262 3.001 0.1345 0.0921 0.1452 +41415TIP3 H134308 5.276 8.258 2.908 0.1709 -1.9465 0.1840 +41415TIP3 H234309 5.335 8.301 3.041 -0.2621 1.8558 -0.7339 +41416TIP3 OH234310 1.865 8.656 19.441 -0.2884 -0.4670 0.2777 +41416TIP3 H134311 1.915 8.587 19.485 -0.2398 -0.2291 0.6029 +41416TIP3 H234312 1.817 8.611 19.372 0.2101 -0.7348 0.0975 +41417TIP3 OH234313 8.969 10.444 -0.015 -0.4821 0.1825 -0.4656 +41417TIP3 H134314 9.042 10.390 0.017 0.8424 1.8964 -0.4211 +41417TIP3 H234315 8.929 10.479 0.064 0.3123 1.2757 -0.5114 +41418TIP3 OH234316 2.456 0.523 0.037 -0.5472 0.1213 0.2006 +41418TIP3 H134317 2.540 0.509 -0.007 -0.8346 2.1777 -1.1361 +41418TIP3 H234318 2.397 0.459 -0.002 0.3230 -1.2197 1.0165 +41419TIP3 OH234319 4.444 8.279 22.155 -0.1042 0.4210 -0.3701 +41419TIP3 H134320 4.492 8.298 22.075 0.8130 0.0016 0.0655 +41419TIP3 H234321 4.431 8.185 22.154 -0.0464 0.4071 -0.0031 +41420TIP3 OH234322 7.736 8.923 19.886 0.5522 -0.1480 0.3857 +41420TIP3 H134323 7.784 8.889 19.810 1.6887 -0.4379 1.1974 +41420TIP3 H234324 7.796 8.909 19.959 -1.0487 -1.0887 1.5611 +41421TIP3 OH234325 4.331 4.769 1.195 0.4124 -0.7232 -0.3398 +41421TIP3 H134326 4.259 4.827 1.172 1.3118 1.9839 2.9018 +41421TIP3 H234327 4.293 4.705 1.255 0.4270 -0.2558 0.1651 +41422TIP3 OH234328 3.585 10.514 19.601 0.2630 -0.1396 -0.0002 +41422TIP3 H134329 3.639 10.593 19.603 -0.1948 0.1730 0.1056 +41422TIP3 H234330 3.599 10.478 19.513 -0.2394 0.5581 -0.3681 +41423TIP3 OH234331 11.068 8.522 20.784 -0.0223 0.1359 -0.6721 +41423TIP3 H134332 11.127 8.593 20.760 -1.4945 1.8634 0.5912 +41423TIP3 H234333 11.049 8.536 20.876 -2.4408 -0.3292 -1.0468 +41424TIP3 OH234334 1.937 1.278 0.614 0.2339 0.4476 0.0618 +41424TIP3 H134335 1.928 1.366 0.651 1.3216 0.4818 0.2807 +41424TIP3 H234336 1.855 1.234 0.637 -0.2120 1.3182 0.1783 +41425TIP3 OH234337 1.677 9.808 20.722 -0.2684 -0.8432 0.5687 +41425TIP3 H134338 1.699 9.779 20.811 -0.7400 -0.7908 0.7057 +41425TIP3 H234339 1.654 9.727 20.676 -0.9020 -0.7807 0.7552 +41426TIP3 OH234340 1.807 6.989 2.823 -0.3331 -0.4830 -0.3390 +41426TIP3 H134341 1.714 6.969 2.837 -0.5736 0.8401 0.0947 +41426TIP3 H234342 1.810 7.026 2.734 -0.3371 0.0381 -0.1297 +41427TIP3 OH234343 3.367 0.769 19.324 -0.1359 0.1864 0.1008 +41427TIP3 H134344 3.319 0.849 19.304 -1.6735 -0.5916 0.5173 +41427TIP3 H234345 3.399 0.781 19.413 -1.5699 -0.2002 0.6868 +41428TIP3 OH234346 8.944 11.261 1.903 -0.1793 -0.4369 -0.0261 +41428TIP3 H134347 9.002 11.211 1.846 -0.0668 -2.0811 1.4796 +41428TIP3 H234348 8.883 11.305 1.842 0.8527 -0.9321 -1.4652 +41429TIP3 OH234349 8.432 9.957 0.940 0.4768 0.6751 -0.1497 +41429TIP3 H134350 8.464 9.877 0.899 -0.5983 0.2974 -0.2705 +41429TIP3 H234351 8.507 9.988 0.992 0.2083 -1.6975 1.8303 +41430TIP3 OH234352 8.546 3.036 3.139 0.1443 -0.3409 0.7691 +41430TIP3 H134353 8.590 2.986 3.208 1.4750 0.6874 0.6993 +41430TIP3 H234354 8.615 3.089 3.100 -0.7405 -0.3226 -0.8505 +41431TIP3 OH234355 11.068 0.023 21.374 0.2377 -0.5515 -0.0684 +41431TIP3 H134356 11.044 0.072 21.453 1.9617 0.5312 -0.1640 +41431TIP3 H234357 11.041 0.080 21.302 0.1672 -0.7918 -0.2309 +41432TIP3 OH234358 3.406 9.370 1.126 0.4933 0.4671 -0.0998 +41432TIP3 H134359 3.361 9.341 1.047 -0.1251 1.7020 -0.2188 +41432TIP3 H234360 3.378 9.307 1.193 0.0375 0.1431 -0.5817 +41433TIP3 OH234361 2.024 0.225 0.126 0.0503 -0.1082 -0.1043 +41433TIP3 H134362 1.960 0.169 0.083 -0.7912 -0.5303 1.5975 +41433TIP3 H234363 2.020 0.308 0.080 -0.2768 -0.7556 -1.2714 +41434TIP3 OH234364 3.590 5.467 19.440 0.0656 0.4329 -0.8336 +41434TIP3 H134365 3.545 5.547 19.413 -1.4326 0.0101 0.2341 +41434TIP3 H234366 3.519 5.404 19.455 1.2435 -1.3296 -2.3026 +41435TIP3 OH234367 4.550 3.517 1.670 0.3830 -0.4128 0.3525 +41435TIP3 H134368 4.487 3.499 1.740 -0.0469 0.2780 0.1507 +41435TIP3 H234369 4.537 3.446 1.608 -0.1968 -0.2782 0.3154 +41436TIP3 OH234370 3.830 0.670 21.286 -0.4630 -0.3148 0.3881 +41436TIP3 H134371 3.921 0.674 21.315 -0.5294 -1.5852 0.8557 +41436TIP3 H234372 3.811 0.576 21.281 -1.9582 -0.0737 0.9964 +41437TIP3 OH234373 7.265 7.067 21.500 0.3968 0.4445 0.1917 +41437TIP3 H134374 7.187 7.022 21.468 0.9924 -0.7481 0.3452 +41437TIP3 H234375 7.279 7.139 21.439 -0.5366 0.3648 -0.1196 +41438TIP3 OH234376 8.057 1.133 21.003 0.4645 -0.6149 -0.5562 +41438TIP3 H134377 8.071 1.050 21.049 2.5424 0.3110 0.6074 +41438TIP3 H234378 7.975 1.166 21.038 1.0840 -0.8152 1.1883 +41439TIP3 OH234379 8.871 2.917 21.474 -0.1626 -0.0777 -0.5294 +41439TIP3 H134380 8.796 2.863 21.450 -0.3744 0.0554 -0.1823 +41439TIP3 H234381 8.921 2.928 21.393 -1.0325 0.6350 -0.9847 +41440TIP3 OH234382 1.913 4.404 20.255 0.4885 0.0827 0.3400 +41440TIP3 H134383 1.948 4.481 20.299 -1.3098 0.0144 2.0329 +41440TIP3 H234384 1.853 4.365 20.319 2.0652 -3.3185 -0.0637 +41441TIP3 OH234385 0.475 6.541 20.389 -0.1805 -0.2841 0.3243 +41441TIP3 H134386 0.508 6.476 20.451 0.3628 -0.5761 -0.2738 +41441TIP3 H234387 0.381 6.524 20.384 -0.0492 -0.9772 0.2123 +41442TIP3 OH234388 0.632 5.864 0.437 0.3072 0.5339 -0.3573 +41442TIP3 H134389 0.574 5.899 0.504 -0.3726 1.2817 -1.3163 +41442TIP3 H234390 0.643 5.772 0.462 -2.2444 0.0271 -0.7423 +41443TIP3 OH234391 1.759 3.683 3.170 0.1841 0.1573 0.4052 +41443TIP3 H134392 1.831 3.623 3.146 -0.4949 0.2566 -2.1255 +41443TIP3 H234393 1.784 3.716 3.257 2.2540 -1.2177 0.4132 +41444TIP3 OH234394 5.367 10.059 20.564 0.1450 -0.2392 0.1401 +41444TIP3 H134395 5.300 10.084 20.501 -0.2042 1.6414 1.1872 +41444TIP3 H234396 5.401 9.975 20.532 -0.6934 0.1841 -1.9719 +41445TIP3 OH234397 0.092 11.141 21.992 -0.3540 0.1595 -0.0999 +41445TIP3 H134398 0.115 11.173 21.905 2.4495 1.5590 1.0309 +41445TIP3 H234399 0.048 11.216 22.033 1.4998 0.8277 0.7876 +41446TIP3 OH234400 3.684 10.501 20.424 0.4591 0.1872 0.2858 +41446TIP3 H134401 3.678 10.520 20.330 -1.0130 -1.4996 -0.0220 +41446TIP3 H234402 3.613 10.552 20.463 1.6728 1.6570 0.6766 +41447TIP3 OH234403 4.819 2.737 2.771 -0.4180 0.0633 0.1591 +41447TIP3 H134404 4.741 2.735 2.715 -0.2577 -1.0586 -0.0540 +41447TIP3 H234405 4.791 2.694 2.852 -0.0602 -0.2682 0.1143 +41448TIP3 OH234406 6.432 10.263 22.076 -0.3593 0.4969 0.1566 +41448TIP3 H134407 6.494 10.334 22.059 0.0206 0.2489 0.4953 +41448TIP3 H234408 6.437 10.208 21.997 1.7784 -0.9272 1.1734 +41449TIP3 OH234409 8.306 1.795 2.625 0.1290 -0.1934 0.2680 +41449TIP3 H134410 8.350 1.866 2.580 -2.3848 -0.5624 -3.1434 +41449TIP3 H234411 8.313 1.720 2.566 -2.1686 -1.1316 1.0695 +41450TIP3 OH234412 1.105 0.708 20.988 -0.3930 -0.1179 -0.4007 +41450TIP3 H134413 1.115 0.723 21.082 1.4137 -0.7361 -0.4563 +41450TIP3 H234414 1.040 0.773 20.960 -0.9195 0.1064 1.2491 +41451TIP3 OH234415 0.994 1.714 18.513 -0.1560 -0.0210 0.0877 +41451TIP3 H134416 1.011 1.622 18.491 1.2437 0.0570 0.7754 +41451TIP3 H234417 1.062 1.763 18.467 0.8270 0.4116 1.9109 +41452TIP3 OH234418 8.637 8.923 19.782 0.6358 -0.2731 -0.5736 +41452TIP3 H134419 8.688 8.868 19.842 0.3990 1.1555 1.0328 +41452TIP3 H234420 8.683 9.007 19.782 -0.7220 0.5016 -0.4642 +41453TIP3 OH234421 4.691 0.130 19.962 -0.3931 -0.0703 0.0861 +41453TIP3 H134422 4.623 0.104 19.899 1.7452 -1.5081 -1.7678 +41453TIP3 H234423 4.690 0.226 19.960 -0.4772 -0.0579 -2.1170 +41454TIP3 OH234424 3.629 8.648 20.893 -0.0706 -0.0314 0.1410 +41454TIP3 H134425 3.647 8.557 20.920 -0.9935 0.0193 0.9502 +41454TIP3 H234426 3.672 8.656 20.808 0.1963 -1.1655 0.1540 +41455TIP3 OH234427 9.206 1.706 18.597 -0.2522 0.3223 0.2420 +41455TIP3 H134428 9.263 1.671 18.666 -0.3158 1.1510 0.7315 +41455TIP3 H234429 9.251 1.785 18.568 -0.5531 0.3221 -0.2251 +41456TIP3 OH234430 1.468 2.927 21.159 -0.6786 -0.2148 -0.1766 +41456TIP3 H134431 1.482 2.969 21.074 1.2329 1.7407 0.9949 +41456TIP3 H234432 1.511 2.842 21.151 0.8751 0.5904 -0.6876 +41457TIP3 OH234433 11.096 9.019 2.260 -0.5404 -0.1767 -0.5809 +41457TIP3 H134434 11.085 9.027 2.355 0.5623 -1.8299 -0.2622 +41457TIP3 H234435 11.190 9.006 2.248 -0.7465 -0.6048 -1.8417 +41458TIP3 OH234436 5.449 7.982 1.238 -0.3724 0.2126 -0.0827 +41458TIP3 H134437 5.508 8.006 1.167 1.0536 -0.5240 0.8099 +41458TIP3 H234438 5.406 7.902 1.207 2.2565 -1.7113 0.8596 +41459TIP3 OH234439 5.356 4.998 21.736 0.0298 0.4654 -0.2199 +41459TIP3 H134440 5.438 5.040 21.710 0.5123 -0.2472 0.1219 +41459TIP3 H234441 5.382 4.927 21.794 -0.4211 -2.3650 -3.1588 +41460TIP3 OH234442 8.990 7.980 20.538 0.6280 0.3130 0.1148 +41460TIP3 H134443 9.061 7.960 20.599 0.7912 -1.4037 -0.5788 +41460TIP3 H234444 9.035 8.014 20.460 0.6614 -0.2245 -0.1058 +41461TIP3 OH234445 1.927 4.899 18.876 -0.0437 -0.0253 0.7093 +41461TIP3 H134446 1.851 4.948 18.847 0.1714 0.6160 1.2220 +41461TIP3 H234447 1.998 4.929 18.820 -0.1120 -0.4630 0.3782 +41462TIP3 OH234448 2.247 8.033 18.768 -0.3186 -0.2545 -0.0204 +41462TIP3 H134449 2.183 7.967 18.743 -2.2814 1.6759 -0.4592 +41462TIP3 H234450 2.250 8.029 18.864 0.3156 -1.5850 -0.0846 +41463TIP3 OH234451 2.976 9.178 21.674 0.6344 0.4116 0.0708 +41463TIP3 H134452 2.892 9.150 21.711 0.9397 0.8275 1.1304 +41463TIP3 H234453 2.988 9.124 21.597 -1.4695 1.5687 -1.1698 +41464TIP3 OH234454 1.950 0.800 1.650 -0.4910 -0.0255 -0.0462 +41464TIP3 H134455 1.916 0.862 1.586 0.2517 0.7648 0.2936 +41464TIP3 H234456 2.034 0.838 1.678 -1.3916 0.3768 2.3640 +41465TIP3 OH234457 7.577 9.027 18.996 -0.2877 0.1396 0.3738 +41465TIP3 H134458 7.518 8.957 18.969 -0.1114 -0.3433 1.2062 +41465TIP3 H234459 7.654 9.017 18.940 -0.6138 0.2128 -0.0977 +41466TIP3 OH234460 1.507 7.568 0.022 -0.2456 0.0689 0.6798 +41466TIP3 H134461 1.585 7.607 0.063 0.2457 -1.5429 1.3527 +41466TIP3 H234462 1.518 7.474 0.034 -0.7525 -0.4179 -2.0014 +41467TIP3 OH234463 0.491 4.754 3.918 0.3779 -0.0183 -0.3639 +41467TIP3 H134464 0.533 4.839 3.902 -0.2080 0.2017 -0.7526 +41467TIP3 H234465 0.529 4.696 3.853 -0.1098 0.2432 -0.8846 +41468TIP3 OH234466 2.369 2.083 1.473 -0.4957 0.0367 0.1171 +41468TIP3 H134467 2.319 2.148 1.423 -0.4030 -0.0589 -0.1021 +41468TIP3 H234468 2.344 2.098 1.564 1.0280 1.7061 0.3002 +41469TIP3 OH234469 5.466 8.841 21.024 0.1384 0.0353 0.0985 +41469TIP3 H134470 5.555 8.848 20.992 0.2594 1.6829 0.7226 +41469TIP3 H234471 5.468 8.768 21.086 0.9186 -0.2553 -0.2612 +41470TIP3 OH234472 9.832 1.201 1.752 0.0422 -0.3536 -0.3742 +41470TIP3 H134473 9.858 1.283 1.709 -0.5367 -0.4003 -0.8292 +41470TIP3 H234474 9.915 1.162 1.781 0.3968 -0.0383 -0.9367 +41471TIP3 OH234475 5.069 1.545 19.661 0.0284 0.5909 0.0366 +41471TIP3 H134476 5.030 1.612 19.605 -0.0478 -1.1933 -2.1928 +41471TIP3 H234477 4.996 1.511 19.713 -0.8797 -0.6797 -1.9586 +41472TIP3 OH234478 7.149 5.251 19.978 0.1124 0.9697 -0.1711 +41472TIP3 H134479 7.121 5.291 20.060 -2.3680 -0.6195 -0.1395 +41472TIP3 H234480 7.201 5.176 20.004 0.5336 1.2833 -0.1019 +41473TIP3 OH234481 2.372 1.476 21.886 -0.1965 -0.1158 -0.3726 +41473TIP3 H134482 2.458 1.461 21.848 0.4941 3.3282 -0.4210 +41473TIP3 H234483 2.375 1.432 21.971 2.5586 1.8441 0.6891 +41474TIP3 OH234484 1.301 9.116 20.256 -0.1178 0.0440 0.2212 +41474TIP3 H134485 1.345 9.038 20.290 1.1229 0.8195 0.4890 +41474TIP3 H234486 1.209 9.090 20.247 0.4842 -1.8722 -1.0266 +41475TIP3 OH234487 5.197 5.932 3.601 0.7643 -0.1834 0.2894 +41475TIP3 H134488 5.213 5.852 3.552 1.1090 0.0787 -0.0282 +41475TIP3 H234489 5.233 5.914 3.688 -1.0912 -1.1577 0.9002 +41476TIP3 OH234490 1.700 6.113 19.443 0.3844 0.0783 0.0636 +41476TIP3 H134491 1.677 6.036 19.392 1.8803 0.2583 -0.9538 +41476TIP3 H234492 1.651 6.184 19.403 0.7387 0.0371 -0.4473 +41477TIP3 OH234493 4.976 1.006 22.264 0.0080 0.2947 0.2499 +41477TIP3 H134494 4.917 1.077 22.241 -0.3862 0.6677 2.2059 +41477TIP3 H234495 4.965 0.996 22.359 0.2001 -2.2395 0.0759 +41478TIP3 OH234496 4.779 8.139 22.323 0.1817 -0.0680 -0.3658 +41478TIP3 H134497 4.858 8.085 22.328 0.3867 0.2708 0.2452 +41478TIP3 H234498 4.810 8.224 22.291 0.8310 1.3612 3.4630 +41479TIP3 OH234499 4.518 5.681 21.934 1.1363 0.3402 0.3481 +41479TIP3 H134500 4.465 5.681 21.854 -0.6078 1.8149 1.4164 +41479TIP3 H234501 4.525 5.589 21.958 -1.7342 0.0884 0.5735 +41480TIP3 OH234502 5.843 1.527 21.487 0.0900 0.0339 0.8788 +41480TIP3 H134503 5.866 1.478 21.565 -0.0030 -0.1555 0.7871 +41480TIP3 H234504 5.882 1.479 21.415 0.5957 0.4772 0.8497 +41481TIP3 OH234505 5.434 0.957 2.069 0.0099 0.1599 -0.2347 +41481TIP3 H134506 5.432 1.049 2.095 -0.5534 -0.2089 1.1302 +41481TIP3 H234507 5.467 0.911 2.146 0.0526 -0.8093 -0.8155 +41482TIP3 OH234508 8.699 5.870 0.311 -0.8123 0.0851 0.6678 +41482TIP3 H134509 8.732 5.938 0.254 0.5681 -0.6370 0.5669 +41482TIP3 H234510 8.743 5.790 0.282 0.1643 -0.2597 2.9060 +41483TIP3 OH234511 9.612 9.491 0.853 -0.2168 -0.7579 -0.0591 +41483TIP3 H134512 9.526 9.515 0.819 1.2201 1.4083 -2.6026 +41483TIP3 H234513 9.631 9.406 0.812 -1.0942 -1.2693 0.5502 +41484TIP3 OH234514 6.828 4.383 2.654 0.1326 -0.3828 -0.5198 +41484TIP3 H134515 6.869 4.409 2.736 -0.1727 -1.3162 -0.0549 +41484TIP3 H234516 6.832 4.287 2.654 -0.2090 -0.4123 -1.4177 +41485TIP3 OH234517 3.484 8.748 21.343 1.2963 -0.1164 -0.3264 +41485TIP3 H134518 3.445 8.693 21.411 0.1317 -0.6059 -1.3646 +41485TIP3 H234519 3.411 8.797 21.306 1.5150 -1.3936 -2.6187 +41486TIP3 OH234520 8.100 0.187 20.712 -0.4042 -0.0699 -0.0296 +41486TIP3 H134521 8.097 0.282 20.725 -1.9694 0.0122 -0.6521 +41486TIP3 H234522 8.154 0.175 20.634 1.2627 0.1469 1.0546 +41487TIP3 OH234523 2.866 4.818 21.029 -0.1051 0.0652 0.5151 +41487TIP3 H134524 2.935 4.814 21.096 0.2559 -1.1978 0.0862 +41487TIP3 H234525 2.875 4.906 20.991 -0.2642 0.7756 2.0451 +41488TIP3 OH234526 3.300 10.523 18.764 0.8700 0.5791 -0.7277 +41488TIP3 H134527 3.395 10.509 18.759 1.0631 0.9579 1.2561 +41488TIP3 H234528 3.272 10.472 18.840 -0.1194 2.2908 0.1279 +41489TIP3 OH234529 2.376 7.004 2.869 0.3304 -1.1183 0.1363 +41489TIP3 H134530 2.395 7.097 2.870 -0.5779 -0.9189 0.9677 +41489TIP3 H234531 2.457 6.962 2.840 0.4471 -0.0138 -1.2275 +41490TIP3 OH234532 11.393 8.896 21.058 -0.3086 0.2076 0.0255 +41490TIP3 H134533 11.428 8.962 20.999 0.8104 2.3866 2.9024 +41490TIP3 H234534 11.464 8.832 21.067 -0.2775 0.1594 -0.5586 +41491TIP3 OH234535 6.358 5.760 1.466 0.0371 -0.7856 0.7863 +41491TIP3 H134536 6.443 5.786 1.503 -0.6456 1.6659 0.7745 +41491TIP3 H234537 6.377 5.738 1.375 0.5204 0.9271 0.4386 +41492TIP3 OH234538 8.906 8.800 1.404 0.3451 -0.3028 -0.6684 +41492TIP3 H134539 8.993 8.805 1.363 0.0798 -0.1871 -1.2274 +41492TIP3 H234540 8.879 8.710 1.392 0.7634 -0.5697 0.3037 +41493TIP3 OH234541 9.223 6.987 3.118 -0.2502 -0.4944 -0.4996 +41493TIP3 H134542 9.284 6.925 3.078 0.1197 -2.3511 2.6612 +41493TIP3 H234543 9.191 6.943 3.197 -1.7902 2.4458 0.6810 +41494TIP3 OH234544 4.405 1.109 20.634 -0.3126 -0.4577 0.2489 +41494TIP3 H134545 4.404 1.013 20.636 0.6557 -0.4639 0.6310 +41494TIP3 H234546 4.468 1.131 20.565 -0.7487 -0.0866 -0.0398 +41495TIP3 OH234547 8.100 0.781 19.446 -0.0399 0.3738 -0.1643 +41495TIP3 H134548 8.015 0.819 19.423 -0.4756 -0.4690 -0.0002 +41495TIP3 H234549 8.114 0.712 19.381 1.0093 1.1765 -0.8070 +41496TIP3 OH234550 5.000 10.428 1.318 -0.3049 -0.1751 0.3124 +41496TIP3 H134551 5.046 10.344 1.314 -0.4207 -0.2183 -0.1231 +41496TIP3 H234552 4.909 10.406 1.299 -0.0218 0.3117 -1.8537 +41497TIP3 OH234553 4.920 1.948 21.662 0.0638 0.1623 0.4710 +41497TIP3 H134554 4.934 2.033 21.702 2.4047 0.2837 -0.4658 +41497TIP3 H234555 4.941 1.885 21.731 2.8288 0.3820 -0.0471 +41498TIP3 OH234556 0.887 5.452 18.698 0.3344 -0.5587 0.1644 +41498TIP3 H134557 0.853 5.542 18.703 0.2475 -0.5023 -1.0983 +41498TIP3 H234558 0.969 5.460 18.650 -0.3474 -1.2910 -1.2011 +41499TIP3 OH234559 9.373 2.239 21.054 -0.2353 -0.0014 -0.1537 +41499TIP3 H134560 9.346 2.259 21.143 0.4319 0.3501 -0.0208 +41499TIP3 H234561 9.390 2.145 21.054 -0.6683 -0.0811 -0.0323 +41500TIP3 OH234562 10.991 4.553 20.529 0.2091 0.6816 -0.4295 +41500TIP3 H134563 10.951 4.467 20.545 0.0549 0.5849 -1.3014 +41500TIP3 H234564 10.958 4.579 20.443 1.6677 0.8065 -0.9720 +41501TIP3 OH234565 2.665 10.657 20.245 0.1933 -0.4294 0.3121 +41501TIP3 H134566 2.600 10.595 20.279 0.1119 -0.1380 0.7034 +41501TIP3 H234567 2.615 10.717 20.190 0.5588 -1.7811 -1.5504 +41502TIP3 OH234568 8.032 6.702 20.805 -0.0477 0.1875 -0.1997 +41502TIP3 H134569 7.939 6.687 20.787 0.4087 -1.4187 -1.4866 +41502TIP3 H234570 8.044 6.672 20.896 -0.7032 -0.0243 -0.1794 +41503TIP3 OH234571 2.292 2.714 1.618 -0.1559 -0.1589 0.3217 +41503TIP3 H134572 2.350 2.644 1.589 0.2054 -0.5302 1.8817 +41503TIP3 H234573 2.339 2.757 1.689 -1.5678 -0.1429 1.2812 +41504TIP3 OH234574 3.799 10.064 2.628 0.2946 0.3611 -0.5987 +41504TIP3 H134575 3.808 10.142 2.572 -1.2364 0.5917 -0.5605 +41504TIP3 H234576 3.752 10.001 2.574 -0.6238 0.3523 0.1798 +41505TIP3 OH234577 1.270 10.057 19.150 0.0637 0.1228 -0.0693 +41505TIP3 H134578 1.207 10.007 19.098 2.4447 -0.1799 -2.9013 +41505TIP3 H234579 1.224 10.075 19.232 -2.7740 -2.1726 -0.9837 +41506TIP3 OH234580 9.493 9.060 21.725 -0.4443 -0.2818 -0.5025 +41506TIP3 H134581 9.412 9.019 21.695 -0.4248 -1.9331 1.5010 +41506TIP3 H234582 9.470 9.103 21.807 0.8721 -1.7932 0.7372 +41507TIP3 OH234583 0.144 0.554 20.875 0.1958 0.7105 -0.1553 +41507TIP3 H134584 0.199 0.631 20.889 -1.0484 1.2937 2.0549 +41507TIP3 H234585 0.178 0.488 20.936 -2.2318 1.5337 2.2783 +41508TIP3 OH234586 1.457 10.411 22.170 -0.1347 0.3557 -0.0109 +41508TIP3 H134587 1.468 10.448 22.257 0.4804 0.3451 -0.0821 +41508TIP3 H234588 1.363 10.395 22.163 -0.0645 -0.7205 1.0964 +41509TIP3 OH234589 3.908 8.349 1.234 -0.2564 0.4325 -0.0099 +41509TIP3 H134590 3.880 8.394 1.313 -1.1494 1.4306 -0.8691 +41509TIP3 H234591 3.989 8.392 1.208 0.1444 -0.0273 0.4528 +41510TIP3 OH234592 2.893 5.847 3.346 0.4978 0.3919 -0.6172 +41510TIP3 H134593 2.988 5.846 3.337 0.4168 1.5595 -1.9237 +41510TIP3 H234594 2.877 5.828 3.438 1.8692 -2.6995 -0.8663 +41511TIP3 OH234595 4.898 6.108 3.752 -0.0420 0.4892 0.3181 +41511TIP3 H134596 4.821 6.105 3.809 0.0296 1.0639 0.4466 +41511TIP3 H234597 4.903 6.198 3.721 -0.8339 -0.0903 -1.6587 +41512TIP3 OH234598 9.056 6.855 19.996 -0.3312 0.2450 0.4734 +41512TIP3 H134599 9.010 6.935 20.023 -0.4961 -0.3700 2.1513 +41512TIP3 H234600 9.084 6.815 20.078 2.4324 0.0993 -0.4479 +41513TIP3 OH234601 7.734 4.624 0.153 -0.3372 -0.2819 0.0771 +41513TIP3 H134602 7.689 4.569 0.089 -1.0299 1.5134 -1.0574 +41513TIP3 H234603 7.740 4.710 0.111 -0.0441 0.7447 2.1043 +41514TIP3 OH234604 7.422 6.137 3.733 -0.5187 0.2071 0.3568 +41514TIP3 H134605 7.340 6.181 3.709 -0.5705 -0.3518 -0.5471 +41514TIP3 H234606 7.469 6.202 3.785 -0.3399 1.5858 -1.4058 +41515TIP3 OH234607 6.007 7.462 1.315 0.1634 0.6056 0.0849 +41515TIP3 H134608 5.926 7.513 1.306 0.5714 1.5662 1.4223 +41515TIP3 H234609 6.063 7.518 1.369 2.0380 0.3241 -1.4705 +41516TIP3 OH234610 11.276 9.524 1.184 0.3599 0.4564 0.3233 +41516TIP3 H134611 11.303 9.522 1.092 -0.3658 -2.3298 0.0853 +41516TIP3 H234612 11.248 9.435 1.203 -2.1587 1.5429 2.4692 +41517TIP3 OH234613 0.478 4.263 22.279 0.1791 0.2445 -0.6406 +41517TIP3 H134614 0.519 4.348 22.292 0.2506 0.2345 -0.8031 +41517TIP3 H234615 0.533 4.202 22.328 0.5482 0.1807 -1.1275 +41518TIP3 OH234616 1.298 6.202 21.342 0.3320 0.4615 -0.3870 +41518TIP3 H134617 1.312 6.126 21.397 -0.9835 0.5017 0.0334 +41518TIP3 H234618 1.236 6.173 21.275 0.4016 0.9558 -0.6760 +41519TIP3 OH234619 8.238 5.313 21.149 -0.7438 0.2194 0.3072 +41519TIP3 H134620 8.295 5.326 21.073 -1.0792 -1.7113 -0.3442 +41519TIP3 H234621 8.299 5.296 21.222 -0.4469 0.3950 0.1031 +41520TIP3 OH234622 6.304 6.456 2.986 0.0841 0.3117 -0.4056 +41520TIP3 H134623 6.246 6.390 3.025 -0.4612 1.8144 1.4902 +41520TIP3 H234624 6.383 6.407 2.961 0.6696 -0.8069 3.0288 +41521TIP3 OH234625 8.818 4.666 0.759 -0.2508 -0.3564 0.1919 +41521TIP3 H134626 8.868 4.707 0.687 -0.7591 0.7238 0.4318 +41521TIP3 H234627 8.840 4.719 0.836 -2.2000 0.5297 0.1897 +41522TIP3 OH234628 1.302 10.905 1.752 -0.1403 -0.4310 -0.0448 +41522TIP3 H134629 1.245 10.927 1.825 0.2697 1.1744 -0.1748 +41522TIP3 H234630 1.242 10.890 1.678 -0.4558 2.3071 -0.4632 +41523TIP3 OH234631 10.143 0.576 20.061 0.0170 -0.0984 0.0242 +41523TIP3 H134632 10.149 0.526 19.980 -0.0828 -1.8350 1.0279 +41523TIP3 H234633 10.233 0.596 20.084 0.1421 -0.7456 0.1279 +41524TIP3 OH234634 5.512 9.728 22.151 0.0666 0.0106 0.9203 +41524TIP3 H134635 5.509 9.823 22.165 -2.1867 -0.0923 1.4157 +41524TIP3 H234636 5.445 9.693 22.210 0.3694 -1.8315 0.2127 +41525TIP3 OH234637 2.201 2.138 0.099 -0.4184 -0.2777 0.3027 +41525TIP3 H134638 2.294 2.155 0.080 -0.1925 -1.7115 -0.0225 +41525TIP3 H234639 2.162 2.119 0.014 -1.0502 0.4674 0.4219 +41526TIP3 OH234640 1.052 8.903 20.482 -0.5206 -0.4115 -0.1673 +41526TIP3 H134641 0.960 8.877 20.484 -0.8177 0.4611 -1.2113 +41526TIP3 H234642 1.051 8.998 20.497 0.1832 -0.3498 -0.4529 +41527TIP3 OH234643 7.426 0.673 22.081 0.4614 -0.4790 0.0373 +41527TIP3 H134644 7.489 0.744 22.091 0.1057 -0.2354 0.5993 +41527TIP3 H234645 7.401 0.650 22.171 1.0646 -1.7637 -0.1025 +41528TIP3 OH234646 8.438 1.616 21.739 0.2166 0.4360 -0.1500 +41528TIP3 H134647 8.408 1.649 21.824 -0.9166 1.7556 -1.0224 +41528TIP3 H234648 8.377 1.654 21.675 2.0818 0.9271 -1.7412 +41529TIP3 OH234649 5.814 5.507 20.353 0.0744 -0.0010 -0.6837 +41529TIP3 H134650 5.827 5.597 20.323 0.8049 0.8793 1.9426 +41529TIP3 H234651 5.732 5.479 20.311 -0.8813 2.3801 -0.5722 +41530TIP3 OH234652 10.350 0.890 0.647 -0.0974 0.1958 -0.0511 +41530TIP3 H134653 10.391 0.828 0.586 -1.9020 0.9368 -2.1726 +41530TIP3 H234654 10.329 0.966 0.593 -0.9696 1.2878 1.7326 +41531TIP3 OH234655 8.253 9.558 20.598 0.1829 -0.1248 -0.7488 +41531TIP3 H134656 8.181 9.514 20.553 -0.0367 0.3285 -0.8466 +41531TIP3 H234657 8.304 9.598 20.527 1.1331 -1.3133 -0.7710 +41532TIP3 OH234658 3.924 10.151 20.122 0.2863 -0.5020 -0.0899 +41532TIP3 H134659 3.843 10.190 20.154 -0.3461 -2.5914 1.0757 +41532TIP3 H234660 3.941 10.195 20.039 -1.3234 0.8837 0.2620 +41533TIP3 OH234661 5.362 0.554 20.880 0.3283 -0.4796 -0.0153 +41533TIP3 H134662 5.386 0.638 20.839 2.3270 -1.2853 -0.6510 +41533TIP3 H234663 5.277 0.570 20.921 0.3223 1.6406 -0.7356 +41534TIP3 OH234664 3.062 6.456 1.494 -0.6343 0.1417 -0.1012 +41534TIP3 H134665 2.984 6.454 1.549 -1.6425 0.8666 -1.4569 +41534TIP3 H234666 3.048 6.388 1.429 -0.4296 0.7031 -0.7431 +41535TIP3 OH234667 8.986 5.140 22.178 0.2454 -0.0283 0.2831 +41535TIP3 H134668 9.047 5.074 22.211 -0.6188 -0.2542 1.5014 +41535TIP3 H234669 8.923 5.151 22.249 -0.4662 1.0405 -0.4965 +41536TIP3 OH234670 5.436 9.645 18.704 -0.0269 -0.2814 0.2956 +41536TIP3 H134671 5.367 9.611 18.761 -0.2315 0.9342 0.8115 +41536TIP3 H234672 5.406 9.625 18.616 0.0138 -1.6739 0.5769 +41537TIP3 OH234673 4.063 9.945 18.729 0.1477 0.2846 0.2731 +41537TIP3 H134674 3.983 9.915 18.772 0.4932 -0.0758 0.6775 +41537TIP3 H234675 4.132 9.890 18.766 0.4940 0.1420 -0.5450 +41538TIP3 OH234676 4.173 6.165 2.989 -0.0479 0.2784 0.2248 +41538TIP3 H134677 4.243 6.160 3.055 0.4272 -0.3814 -0.3153 +41538TIP3 H234678 4.132 6.078 2.992 0.5719 -0.0788 -0.9833 +41539TIP3 OH234679 5.796 0.080 20.244 -0.5859 -0.0269 -0.4189 +41539TIP3 H134680 5.817 0.114 20.331 -0.3601 -0.0558 -0.4615 +41539TIP3 H234681 5.738 0.145 20.206 -0.4871 0.1078 -0.3399 +41540TIP3 OH234682 3.195 2.855 19.963 -0.2077 -0.0473 0.2455 +41540TIP3 H134683 3.218 2.891 19.878 0.3376 -1.3642 -0.1891 +41540TIP3 H234684 3.190 2.761 19.949 -1.3946 -0.1898 1.3789 +41541TIP3 OH234685 3.671 9.158 20.213 -0.9337 -0.0278 1.1702 +41541TIP3 H134686 3.659 9.196 20.300 3.5540 -0.1184 2.0285 +41541TIP3 H234687 3.676 9.064 20.228 1.5781 0.0588 1.1728 +41542TIP3 OH234688 6.942 5.806 21.210 -0.3566 0.5083 -0.3625 +41542TIP3 H134689 6.996 5.727 21.219 -0.1198 0.3171 -2.7620 +41542TIP3 H234690 6.860 5.775 21.172 -0.7143 1.2691 -0.2238 +41543TIP3 OH234691 9.834 11.466 21.039 -0.4207 0.4232 -0.4856 +41543TIP3 H134692 9.845 11.541 20.980 -2.2201 -0.2631 -1.7919 +41543TIP3 H234693 9.752 11.483 21.085 0.3430 0.3427 0.9447 +41544TIP3 OH234694 4.103 10.269 21.412 0.1755 -0.0466 -0.1412 +41544TIP3 H134695 4.175 10.295 21.355 -1.1348 0.8393 -1.4605 +41544TIP3 H234696 4.060 10.197 21.367 0.4713 -0.8736 0.8535 +41545TIP3 OH234697 7.167 2.904 19.533 0.0353 0.0018 0.2106 +41545TIP3 H134698 7.098 2.945 19.585 -1.3390 -0.7145 -0.9613 +41545TIP3 H234699 7.183 2.820 19.576 -1.2436 -0.6809 -0.5642 +41546TIP3 OH234700 4.971 8.987 22.437 0.5137 0.0760 0.0473 +41546TIP3 H134701 5.022 8.954 22.510 -0.3085 -1.0045 0.1695 +41546TIP3 H234702 5.036 9.007 22.369 1.2357 0.6098 0.8770 +41547TIP3 OH234703 9.010 10.718 3.778 0.0631 -0.0350 0.1773 +41547TIP3 H134704 9.023 10.810 3.758 1.4556 -0.3909 -0.7293 +41547TIP3 H234705 9.083 10.674 3.734 -0.0209 -1.4591 1.3901 +41548TIP3 OH234706 6.313 9.901 19.534 -0.3884 0.4487 -0.2917 +41548TIP3 H134707 6.381 9.866 19.477 -1.9956 -2.6014 -0.5105 +41548TIP3 H234708 6.257 9.952 19.475 0.0548 0.5291 -0.6502 +41549TIP3 OH234709 4.645 9.355 2.687 0.7679 0.5365 -0.0362 +41549TIP3 H134710 4.613 9.439 2.720 2.0970 1.1176 -0.1978 +41549TIP3 H234711 4.636 9.361 2.592 -1.6544 -0.5686 0.0467 +41550TIP3 OH234712 0.041 6.181 3.030 0.2155 -0.1941 0.3263 +41550TIP3 H134713 0.089 6.113 3.078 1.9392 0.3411 -0.5433 +41550TIP3 H234714 0.103 6.255 3.027 -0.3305 0.2182 -1.6409 +41551TIP3 OH234715 3.678 0.304 20.344 0.6273 -0.0106 0.1782 +41551TIP3 H134716 3.601 0.250 20.325 -0.0990 0.2443 2.2307 +41551TIP3 H234717 3.646 0.371 20.404 2.1221 1.0865 -0.2028 +41552TIP3 OH234718 8.610 10.620 2.208 0.1877 0.0507 -0.0776 +41552TIP3 H134719 8.554 10.552 2.245 1.2176 -0.3146 0.8707 +41552TIP3 H234720 8.680 10.572 2.163 0.5409 0.4796 0.0027 +41553TIP3 OH234721 3.186 0.540 0.667 0.2930 -0.0570 0.5090 +41553TIP3 H134722 3.123 0.612 0.675 1.2068 0.9756 -1.0277 +41553TIP3 H234723 3.265 0.573 0.708 0.7466 -0.1382 -0.2870 +41554TIP3 OH234724 5.227 9.215 21.945 -0.0630 -0.7955 0.0511 +41554TIP3 H134725 5.192 9.130 21.973 -0.7810 0.2596 2.6015 +41554TIP3 H234726 5.157 9.252 21.891 0.1663 -1.6962 -0.9018 +41555TIP3 OH234727 10.409 7.470 21.910 0.6016 -0.2841 -0.0068 +41555TIP3 H134728 10.480 7.534 21.915 1.1536 -0.9875 1.6496 +41555TIP3 H234729 10.330 7.522 21.898 1.1877 0.6160 -0.0127 +41556TIP3 OH234730 0.804 7.124 18.710 0.0046 0.0488 0.6971 +41556TIP3 H134731 0.754 7.064 18.655 1.1519 1.1758 -1.6920 +41556TIP3 H234732 0.755 7.206 18.707 0.4694 0.3330 0.7491 +41557TIP3 OH234733 2.337 2.768 20.171 0.1553 -0.5265 -0.5429 +41557TIP3 H134734 2.257 2.789 20.123 -1.0514 -0.3806 1.4328 +41557TIP3 H234735 2.341 2.672 20.170 1.0866 -0.5188 -2.3230 +41558TIP3 OH234736 2.981 8.096 18.752 0.1154 0.2619 0.0355 +41558TIP3 H134737 3.041 8.169 18.764 -0.7065 0.8850 0.4417 +41558TIP3 H234738 2.894 8.136 18.749 -0.3525 -0.6954 0.3104 +41559TIP3 OH234739 10.224 7.357 19.932 -0.0667 0.3076 -0.2913 +41559TIP3 H134740 10.172 7.326 19.857 2.0046 -0.0269 -1.6818 +41559TIP3 H234741 10.302 7.301 19.931 -0.1692 0.0174 2.4309 +41560TIP3 OH234742 10.523 9.716 2.410 0.4275 0.7305 -0.0135 +41560TIP3 H134743 10.588 9.776 2.373 0.0533 0.7285 -0.6957 +41560TIP3 H234744 10.539 9.633 2.365 -0.8840 1.0728 -1.1598 +41561TIP3 OH234745 1.416 5.310 0.450 0.0013 0.3828 -0.0825 +41561TIP3 H134746 1.426 5.215 0.450 0.8743 0.4678 -0.0546 +41561TIP3 H234747 1.419 5.335 0.543 -1.1092 0.3603 -0.0279 +41562TIP3 OH234748 3.618 7.833 21.493 0.1242 -0.0270 -0.1674 +41562TIP3 H134749 3.588 7.806 21.407 1.0195 -0.7692 -0.2641 +41562TIP3 H234750 3.568 7.778 21.554 1.3331 -1.3685 -0.3335 +41563TIP3 OH234751 10.135 1.539 19.122 0.0721 -0.1656 0.1594 +41563TIP3 H134752 10.187 1.619 19.129 -0.1682 0.0844 -0.8147 +41563TIP3 H234753 10.076 1.555 19.049 -0.4116 -0.9997 0.3548 +41564TIP3 OH234754 5.693 8.282 0.865 -0.2627 -0.0231 -0.1988 +41564TIP3 H134755 5.608 8.257 0.901 -0.3152 -1.2737 -1.1402 +41564TIP3 H234756 5.685 8.376 0.848 -2.1922 -0.4689 -2.1336 +41565TIP3 OH234757 0.497 9.614 2.509 -0.5064 -0.4049 -0.4919 +41565TIP3 H134758 0.505 9.535 2.564 -0.3763 -0.5400 -0.7015 +41565TIP3 H234759 0.584 9.624 2.470 -1.0823 -1.4018 -2.1482 +41566TIP3 OH234760 5.282 4.552 20.108 -0.0729 0.3480 0.1924 +41566TIP3 H134761 5.338 4.515 20.040 -0.6553 0.7673 -0.5207 +41566TIP3 H234762 5.249 4.476 20.156 0.8505 0.0802 0.4252 +41567TIP3 OH234763 4.730 3.285 2.718 0.1894 0.5643 0.5407 +41567TIP3 H134764 4.691 3.199 2.733 1.2546 0.1403 0.8942 +41567TIP3 H234765 4.792 3.298 2.789 -0.7843 2.1458 1.1664 +41568TIP3 OH234766 0.827 2.309 21.912 -0.2593 -0.3827 0.0254 +41568TIP3 H134767 0.872 2.345 21.836 -2.2493 -0.2249 -1.1583 +41568TIP3 H234768 0.789 2.227 21.881 -1.1641 -0.2821 0.8009 +41569TIP3 OH234769 2.306 2.991 21.576 0.5892 -0.4374 -0.6436 +41569TIP3 H134770 2.387 2.966 21.533 -0.9591 0.1428 -4.2824 +41569TIP3 H234771 2.274 3.067 21.527 -1.8626 -0.2712 0.9930 +41570TIP3 OH234772 3.404 6.411 0.248 -0.5945 -0.5667 -0.3173 +41570TIP3 H134773 3.350 6.477 0.292 0.3276 0.0037 0.0019 +41570TIP3 H234774 3.359 6.393 0.166 0.1880 2.0444 -1.4116 +41571TIP3 OH234775 6.371 10.577 20.166 0.5381 0.3096 0.3885 +41571TIP3 H134776 6.307 10.507 20.159 1.3052 -0.2514 -2.9023 +41571TIP3 H234777 6.319 10.657 20.173 -0.3918 -0.3737 1.5877 +41572TIP3 OH234778 5.709 8.647 1.461 0.1098 -0.0443 0.4298 +41572TIP3 H134779 5.707 8.556 1.491 0.1647 -0.4270 -0.7033 +41572TIP3 H234780 5.681 8.644 1.370 -1.1055 1.2362 0.7151 +41573TIP3 OH234781 4.052 7.530 21.598 -0.1306 0.6202 0.0270 +41573TIP3 H134782 3.979 7.584 21.566 -0.0561 0.9993 0.4827 +41573TIP3 H234783 4.065 7.464 21.530 -0.7351 0.7045 -0.1744 +41574TIP3 OH234784 2.399 10.610 20.040 0.1308 0.2592 -0.2776 +41574TIP3 H134785 2.473 10.551 20.021 -0.2031 0.0333 -0.9148 +41574TIP3 H234786 2.392 10.664 19.961 -1.5119 -0.9212 -0.9960 +41575TIP3 OH234787 3.605 1.483 21.299 0.1031 -0.5316 -0.7342 +41575TIP3 H134788 3.600 1.577 21.283 -0.1443 0.0685 2.2139 +41575TIP3 H234789 3.699 1.464 21.304 0.1508 -0.3640 -1.0345 +41576TIP3 OH234790 11.477 9.463 19.617 0.3762 -0.2754 0.1417 +41576TIP3 H134791 11.516 9.549 19.630 -2.9759 1.2295 1.5606 +41576TIP3 H234792 11.468 9.427 19.705 -0.2306 -1.0930 -0.2373 +41577TIP3 OH234793 10.842 6.168 18.447 0.1444 -0.1640 0.1003 +41577TIP3 H134794 10.861 6.082 18.409 1.4083 0.9728 -1.9973 +41577TIP3 H234795 10.918 6.187 18.501 -0.0284 -0.2646 0.3798 +41578TIP3 OH234796 4.022 10.744 18.932 0.4079 -0.1059 0.1953 +41578TIP3 H134797 4.010 10.837 18.948 -0.5890 -0.4686 1.7410 +41578TIP3 H234798 4.072 10.740 18.851 0.1780 1.7581 -0.0777 +41579TIP3 OH234799 6.402 5.762 0.533 -0.0182 0.3213 0.5735 +41579TIP3 H134800 6.405 5.689 0.471 0.9814 -0.1591 1.1629 +41579TIP3 H234801 6.491 5.767 0.568 -0.6270 0.3591 2.2173 +41580TIP3 OH234802 6.674 7.642 21.053 -0.2516 0.3455 -0.0935 +41580TIP3 H134803 6.603 7.630 21.116 -0.2607 0.2945 -0.1142 +41580TIP3 H234804 6.716 7.724 21.080 0.1995 -0.0463 0.4258 +41581TIP3 OH234805 9.447 4.731 19.331 -0.1111 0.0510 0.1832 +41581TIP3 H134806 9.363 4.749 19.375 -0.4168 0.2983 -0.4796 +41581TIP3 H234807 9.421 4.698 19.245 0.4793 0.1544 -0.0343 +41582TIP3 OH234808 7.357 9.483 20.355 0.3283 -0.1472 0.5493 +41582TIP3 H134809 7.347 9.390 20.339 -0.4431 -0.1333 0.8758 +41582TIP3 H234810 7.419 9.489 20.428 1.3362 -0.3428 -0.2798 +41583TIP3 OH234811 1.938 10.447 21.642 0.9204 0.0551 0.4435 +41583TIP3 H134812 1.967 10.517 21.584 -2.1303 -0.1262 -1.4973 +41583TIP3 H234813 1.993 10.372 21.617 0.1307 0.1548 -1.8626 +41584TIP3 OH234814 6.841 8.710 19.238 0.4957 -0.6356 -0.8493 +41584TIP3 H134815 6.848 8.752 19.152 -1.5437 0.5091 -0.5304 +41584TIP3 H234816 6.867 8.619 19.223 -1.6722 -0.9954 -3.1691 +41585TIP3 OH234817 6.721 9.864 21.140 0.8975 -0.2740 -0.2160 +41585TIP3 H134818 6.804 9.893 21.178 1.0731 -1.7164 0.5736 +41585TIP3 H234819 6.659 9.865 21.213 0.4010 0.0694 -0.6335 +41586TIP3 OH234820 3.964 6.246 0.437 -0.3054 -0.7011 -0.3343 +41586TIP3 H134821 3.983 6.170 0.381 3.6127 -0.0214 -0.2569 +41586TIP3 H234822 3.960 6.320 0.376 1.2199 -0.3370 -0.0427 +41587TIP3 OH234823 8.433 0.451 19.503 0.6411 -0.1480 0.2443 +41587TIP3 H134824 8.522 0.462 19.537 1.3222 -0.6355 -1.3059 +41587TIP3 H234825 8.412 0.536 19.463 0.4871 -0.1084 0.4042 +41588TIP3 OH234826 5.123 0.135 2.013 0.2335 0.6152 0.6702 +41588TIP3 H134827 5.157 0.045 2.007 -2.5908 -0.5664 0.7370 +41588TIP3 H234828 5.086 0.151 1.926 -2.5203 0.2194 1.6856 +41589TIP3 OH234829 4.262 5.967 21.743 -0.1221 -0.3715 -0.5125 +41589TIP3 H134830 4.242 6.036 21.680 0.2624 1.6931 1.5015 +41589TIP3 H234831 4.351 5.988 21.773 0.2750 -2.1726 -0.3314 +41590TIP3 OH234832 11.244 3.401 0.591 0.1460 -0.6455 -0.0753 +41590TIP3 H134833 11.320 3.401 0.533 1.0199 0.8181 0.9924 +41590TIP3 H234834 11.273 3.450 0.668 -1.6075 -0.8308 0.7540 +41591TIP3 OH234835 8.432 10.890 20.545 -0.0769 0.0156 0.5483 +41591TIP3 H134836 8.411 10.983 20.539 -0.5272 -0.1146 0.1002 +41591TIP3 H234837 8.407 10.853 20.460 -0.7290 -0.6781 1.0216 +41592TIP3 OH234838 4.726 11.098 2.560 -0.5972 0.2252 -0.2558 +41592TIP3 H134839 4.656 11.046 2.522 0.0186 -1.3110 0.6285 +41592TIP3 H234840 4.752 11.159 2.490 -0.7900 -1.1968 -1.6188 +41593TIP3 OH234841 3.368 3.649 3.127 -0.2232 0.2864 0.0004 +41593TIP3 H134842 3.397 3.559 3.110 2.7401 1.4995 -2.2028 +41593TIP3 H234843 3.424 3.679 3.199 0.3179 0.9951 -0.6969 +41594TIP3 OH234844 5.342 9.666 3.255 -0.3690 0.1466 0.2608 +41594TIP3 H134845 5.373 9.744 3.302 2.3025 -0.3804 -0.4847 +41594TIP3 H234846 5.419 9.633 3.210 -1.3893 -3.0111 0.6074 +41595TIP3 OH234847 10.777 7.299 1.959 0.0648 -0.3630 -0.5192 +41595TIP3 H134848 10.756 7.383 1.919 0.8501 1.0043 1.7695 +41595TIP3 H234849 10.859 7.314 2.006 -0.4051 -2.0404 0.9492 +41596TIP3 OH234850 5.747 3.542 0.023 -0.1941 -0.2358 0.6602 +41596TIP3 H134851 5.756 3.521 0.116 -0.9946 2.1029 1.3333 +41596TIP3 H234852 5.821 3.600 0.004 -0.7827 0.3730 0.2002 +41597TIP3 OH234853 2.119 0.535 21.129 -0.0954 -0.3458 0.1295 +41597TIP3 H134854 2.040 0.485 21.109 -0.7120 0.9182 -0.7661 +41597TIP3 H234855 2.086 0.617 21.167 0.7382 0.4033 -0.7011 +41598TIP3 OH234856 8.465 5.614 4.022 -0.1779 0.2029 -0.1923 +41598TIP3 H134857 8.441 5.608 4.115 -1.2520 3.3773 -0.1336 +41598TIP3 H234858 8.396 5.565 3.977 0.9966 -2.3960 0.6356 +41599TIP3 OH234859 0.231 4.276 0.154 0.5443 -0.2391 0.0147 +41599TIP3 H134860 0.290 4.342 0.188 -0.4382 0.3454 0.6262 +41599TIP3 H234861 0.157 4.325 0.118 0.4833 -0.9445 -0.8872 +41600TIP3 OH234862 11.429 7.559 0.660 -0.3081 -0.8605 -0.6223 +41600TIP3 H134863 11.512 7.551 0.706 -0.3959 -1.3250 -0.5402 +41600TIP3 H234864 11.453 7.567 0.567 -0.0638 1.4470 -0.4121 +41601TIP3 OH234865 3.762 8.060 21.502 0.2257 0.1363 -0.2521 +41601TIP3 H134866 3.700 7.988 21.493 -0.0966 0.6341 -2.5944 +41601TIP3 H234867 3.800 8.048 21.589 -2.1992 -0.9130 0.7582 +41602TIP3 OH234868 3.850 0.395 2.457 -0.3108 0.2573 0.4045 +41602TIP3 H134869 3.870 0.343 2.379 0.1420 1.5988 -0.4134 +41602TIP3 H234870 3.755 0.406 2.454 -0.1726 1.3906 -0.7231 +41603TIP3 OH234871 10.688 0.211 20.262 -0.1590 1.1777 0.3921 +41603TIP3 H134872 10.734 0.291 20.289 -0.2837 0.8723 1.5501 +41603TIP3 H234873 10.731 0.185 20.181 1.8981 0.7763 1.5472 +41604TIP3 OH234874 3.739 10.011 0.253 0.2498 0.4235 -0.0233 +41604TIP3 H134875 3.664 9.959 0.284 0.8089 0.4100 1.3655 +41604TIP3 H234876 3.702 10.098 0.236 -0.5550 -0.1882 -1.7114 +41605TIP3 OH234877 7.904 4.482 20.050 -0.8495 0.3521 0.5913 +41605TIP3 H134878 7.949 4.405 20.085 -1.3321 -0.1928 0.0402 +41605TIP3 H234879 7.948 4.499 19.967 -1.7040 -0.2495 -0.0034 +41606TIP3 OH234880 3.981 2.841 1.495 -0.1185 -0.4629 -0.5008 +41606TIP3 H134881 3.935 2.919 1.465 0.5075 0.0064 -0.2608 +41606TIP3 H234882 3.923 2.768 1.471 -1.2073 0.1300 0.2016 +41607TIP3 OH234883 9.478 5.570 20.668 -0.2817 0.5065 0.7887 +41607TIP3 H134884 9.452 5.481 20.646 0.4849 0.1290 1.3645 +41607TIP3 H234885 9.419 5.596 20.738 0.0885 0.0940 1.2667 +41608TIP3 OH234886 7.303 6.415 21.002 0.0880 -0.3043 0.1410 +41608TIP3 H134887 7.246 6.381 20.933 -1.1134 2.2009 -0.2017 +41608TIP3 H234888 7.381 6.445 20.955 0.4156 -0.9982 0.2313 +41609TIP3 OH234889 0.380 8.806 19.600 0.0099 -0.4766 0.2315 +41609TIP3 H134890 0.457 8.779 19.650 0.4016 -0.8993 -0.5918 +41609TIP3 H234891 0.415 8.859 19.528 -0.3940 -1.2978 -0.5820 +41610TIP3 OH234892 3.915 1.769 0.174 -0.1688 -0.3836 -0.7803 +41610TIP3 H134893 3.914 1.708 0.247 -1.1534 0.1972 -0.2925 +41610TIP3 H234894 3.852 1.732 0.111 0.3495 -0.6500 -1.1522 +41611TIP3 OH234895 9.275 2.903 3.548 -0.0517 -0.3310 -0.2683 +41611TIP3 H134896 9.268 2.951 3.466 1.5448 0.2917 -0.0866 +41611TIP3 H234897 9.359 2.858 3.543 0.8645 0.9851 1.6143 +41612TIP3 OH234898 10.463 8.763 22.438 0.5254 -0.2089 -0.0843 +41612TIP3 H134899 10.487 8.801 22.522 -0.5068 0.1899 0.0385 +41612TIP3 H234900 10.481 8.669 22.448 0.5519 -0.1423 0.5240 +41613TIP3 OH234901 4.168 1.584 21.608 0.2869 -0.3884 0.3429 +41613TIP3 H134902 4.212 1.505 21.578 -0.7514 -0.7729 -0.2352 +41613TIP3 H234903 4.153 1.635 21.528 -0.7124 -0.4922 0.4479 +41614TIP3 OH234904 0.587 0.979 3.788 -0.1483 0.3701 -0.7055 +41614TIP3 H134905 0.663 0.968 3.844 -0.6469 -0.7787 -0.2335 +41614TIP3 H234906 0.616 0.947 3.702 0.3558 1.3653 -0.9280 +41615TIP3 OH234907 6.613 2.122 2.996 0.2096 0.6961 -0.1174 +41615TIP3 H134908 6.675 2.050 2.984 -0.1559 -0.2462 2.8374 +41615TIP3 H234909 6.668 2.201 2.994 1.1872 0.0468 0.2601 +41616TIP3 OH234910 0.137 5.664 19.614 0.3607 -0.0332 0.1543 +41616TIP3 H134911 0.157 5.756 19.597 1.7682 -0.2192 0.6343 +41616TIP3 H234912 0.216 5.617 19.587 0.5460 -0.8664 1.9680 +41617TIP3 OH234913 7.070 1.090 3.382 0.3516 0.6269 0.2664 +41617TIP3 H134914 7.118 1.154 3.434 0.0355 0.2031 1.1018 +41617TIP3 H234915 6.995 1.067 3.436 1.1327 -1.4188 0.5627 +41618TIP3 OH234916 3.759 10.381 21.400 0.1044 0.0892 0.3831 +41618TIP3 H134917 3.788 10.301 21.355 -1.4870 -0.1020 -0.3721 +41618TIP3 H234918 3.756 10.356 21.492 -0.0229 -0.6333 0.1980 +41619TIP3 OH234919 4.537 1.370 1.208 -0.2280 -0.3170 -0.2709 +41619TIP3 H134920 4.594 1.444 1.190 -0.2105 0.3923 2.3542 +41619TIP3 H234921 4.589 1.293 1.186 1.8859 0.2949 2.1615 +41620TIP3 OH234922 8.275 9.246 20.209 0.1492 0.2445 -0.6744 +41620TIP3 H134923 8.341 9.181 20.188 -0.3589 -0.1136 -1.1786 +41620TIP3 H234924 8.200 9.195 20.240 0.2231 0.6621 0.2263 +41621TIP3 OH234925 10.017 7.630 1.248 -0.1761 -0.0572 0.2918 +41621TIP3 H134926 10.099 7.667 1.216 -0.6076 -0.3433 -1.2506 +41621TIP3 H234927 9.950 7.669 1.192 -0.9971 -0.4370 1.0014 +41622TIP3 OH234928 1.200 1.522 21.937 -0.1196 -0.5572 -0.2287 +41622TIP3 H134929 1.129 1.536 22.000 -0.1017 0.1236 -0.3558 +41622TIP3 H234930 1.243 1.442 21.968 -0.0520 -0.1811 0.6881 +41623TIP3 OH234931 10.802 4.053 18.633 -0.2895 -0.1671 0.0923 +41623TIP3 H134932 10.750 4.133 18.623 -0.9341 -0.3833 1.4779 +41623TIP3 H234933 10.890 4.078 18.606 -0.6489 0.7907 -0.2493 +41624TIP3 OH234934 6.618 5.813 19.907 0.2230 -0.5172 0.1253 +41624TIP3 H134935 6.636 5.831 19.814 0.6193 1.3426 0.5164 +41624TIP3 H234936 6.547 5.873 19.929 0.7881 -0.2361 1.2532 +41625TIP3 OH234937 11.478 1.856 22.277 0.2853 0.0123 -0.3634 +41625TIP3 H134938 11.504 1.829 22.365 0.9591 -0.1364 -0.6034 +41625TIP3 H234939 11.533 1.804 22.218 1.9760 2.1951 -0.8455 +41626TIP3 OH234940 4.377 2.727 22.123 0.6178 0.1292 0.1286 +41626TIP3 H134941 4.319 2.652 22.135 0.2136 0.3433 -0.4170 +41626TIP3 H234942 4.433 2.727 22.201 -0.8276 0.5293 1.2245 +41627TIP3 OH234943 0.578 2.564 19.091 0.2338 -0.4149 -0.1142 +41627TIP3 H134944 0.548 2.630 19.028 -0.8714 -0.3324 0.4640 +41627TIP3 H234945 0.507 2.500 19.094 0.4263 -0.6018 0.7787 +41628TIP3 OH234946 5.452 0.952 1.191 -0.0770 -0.5920 -0.0477 +41628TIP3 H134947 5.454 1.041 1.156 -0.5976 -0.6931 -0.3431 +41628TIP3 H234948 5.490 0.899 1.121 -0.7389 -0.7401 -0.2972 +41629TIP3 OH234949 9.890 2.320 21.864 -0.1145 -0.2025 -0.4761 +41629TIP3 H134950 9.819 2.304 21.927 -0.2889 0.7517 -0.4042 +41629TIP3 H234951 9.854 2.386 21.805 0.8292 0.5440 -0.2358 +41630TIP3 OH234952 8.646 7.150 19.522 -0.3858 -0.3195 0.6288 +41630TIP3 H134953 8.598 7.080 19.478 1.6420 -1.1699 -0.3988 +41630TIP3 H234954 8.717 7.104 19.568 1.4981 1.0363 -0.7378 +41631TIP3 OH234955 6.572 1.749 21.371 -0.2730 -0.4037 0.0604 +41631TIP3 H134956 6.547 1.761 21.462 -2.2261 0.5660 -0.5416 +41631TIP3 H234957 6.623 1.827 21.349 0.3618 -0.7284 0.3506 +41632TIP3 OH234958 5.894 10.838 19.395 0.7089 0.2483 -0.0068 +41632TIP3 H134959 5.835 10.850 19.320 0.4238 0.1420 0.1971 +41632TIP3 H234960 5.935 10.753 19.380 0.2827 0.0012 0.2053 +41633TIP3 OH234961 8.628 11.141 22.498 -0.4387 -1.0374 0.0848 +41633TIP3 H134962 8.550 11.183 22.462 -1.0915 -1.2612 1.1872 +41633TIP3 H234963 8.605 11.048 22.504 -0.1561 -1.0791 0.5773 +41634TIP3 OH234964 7.668 8.779 1.465 0.1283 -0.5851 0.1941 +41634TIP3 H134965 7.666 8.699 1.518 -2.2767 -1.1123 -0.5867 +41634TIP3 H234966 7.705 8.751 1.381 2.1201 -0.1580 0.8619 +41635TIP3 OH234967 4.897 1.857 21.408 0.3100 0.2795 0.1950 +41635TIP3 H134968 4.929 1.878 21.496 0.5858 -0.7944 0.3684 +41635TIP3 H234969 4.869 1.941 21.372 1.8041 1.0096 0.6524 +41636TIP3 OH234970 1.929 10.596 0.950 -0.1663 -0.1913 -0.1915 +41636TIP3 H134971 1.883 10.530 1.003 0.1078 -2.2019 -2.2924 +41636TIP3 H234972 1.860 10.655 0.919 -0.6745 -0.5140 0.3000 +41637TIP3 OH234973 1.547 8.932 0.464 -0.6480 0.6666 -0.3658 +41637TIP3 H134974 1.550 8.982 0.546 -2.5712 -0.5336 0.4977 +41637TIP3 H234975 1.458 8.897 0.461 0.5509 -2.6658 -0.9409 +41638TIP3 OH234976 9.988 2.306 21.130 0.2420 0.3227 -0.1625 +41638TIP3 H134977 10.028 2.221 21.150 -1.0623 0.0304 1.3332 +41638TIP3 H234978 10.042 2.340 21.058 0.5467 -1.9485 -1.1245 +41639TIP3 OH234979 0.258 8.828 2.495 -0.3841 -0.9165 -0.1945 +41639TIP3 H134980 0.309 8.771 2.438 -1.7167 -0.2775 -2.1312 +41639TIP3 H234981 0.167 8.799 2.483 -0.7795 -0.3421 1.1489 +41640TIP3 OH234982 8.937 11.498 2.062 0.1915 0.5053 -0.0062 +41640TIP3 H134983 8.970 11.572 2.010 -1.3083 1.0101 -0.2975 +41640TIP3 H234984 8.971 11.421 2.017 -0.6572 0.9487 -1.4813 +41641TIP3 OH234985 6.601 8.172 20.451 -0.2544 -0.7061 0.0723 +41641TIP3 H134986 6.597 8.267 20.441 0.6750 -0.2774 2.8407 +41641TIP3 H234987 6.594 8.158 20.546 0.6322 -3.3417 -0.1719 +41642TIP3 OH234988 4.825 7.581 19.748 -1.0461 -0.0548 0.2757 +41642TIP3 H134989 4.809 7.672 19.774 -1.1909 0.2065 -0.6889 +41642TIP3 H234990 4.754 7.561 19.687 0.4084 0.0636 -1.5644 +41643TIP3 OH234991 4.739 9.951 21.425 -0.3133 0.2598 -0.1906 +41643TIP3 H134992 4.772 9.885 21.486 -0.8835 0.3127 0.1818 +41643TIP3 H234993 4.668 9.908 21.378 -0.2701 0.4099 -0.3945 +41644TIP3 OH234994 6.891 1.411 2.641 0.2241 -0.5062 -0.6334 +41644TIP3 H134995 6.985 1.398 2.627 0.0752 -3.7883 0.5485 +41644TIP3 H234996 6.884 1.500 2.676 2.4116 1.1585 -3.9470 +41645TIP3 OH234997 4.353 3.678 20.237 0.1167 -0.5604 -0.3928 +41645TIP3 H134998 4.399 3.594 20.238 2.0521 0.4279 -0.9930 +41645TIP3 H234999 4.423 3.743 20.235 -1.2273 1.0531 -4.0678 +41646TIP3 OH235000 11.502 1.359 18.905 0.1522 -0.5888 -0.0238 +41646TIP3 H135001 11.440 1.293 18.875 -0.8744 0.0686 0.5848 +41646TIP3 H235002 11.586 1.331 18.870 -0.6658 -0.8818 -1.8356 +41647TIP3 OH235003 7.736 3.894 2.592 -0.1996 -0.0442 0.1622 +41647TIP3 H135004 7.662 3.870 2.536 -0.2144 0.1487 0.0994 +41647TIP3 H235005 7.810 3.842 2.558 0.5436 2.1813 -1.9498 +41648TIP3 OH235006 5.207 10.714 22.364 -0.0171 -0.1240 0.1724 +41648TIP3 H135007 5.200 10.618 22.365 -0.6914 -0.1223 2.4050 +41648TIP3 H235008 5.140 10.742 22.302 0.2082 -1.0773 -0.5357 +41649TIP3 OH235009 5.410 10.961 22.473 0.0182 0.5662 0.1198 +41649TIP3 H135010 5.442 11.007 22.550 -1.7862 -0.5314 1.6066 +41649TIP3 H235011 5.419 10.868 22.495 -1.3548 0.2376 -0.5970 +41650TIP3 OH235012 4.556 10.839 22.433 0.3799 -0.7266 -0.1972 +41650TIP3 H135013 4.651 10.843 22.439 0.6216 -3.8668 0.2909 +41650TIP3 H235014 4.531 10.910 22.374 3.1235 -0.5536 -1.2688 +41651TIP3 OH235015 2.856 8.625 19.464 0.0886 -0.4011 -0.4206 +41651TIP3 H135016 2.782 8.686 19.454 -0.8260 -0.7795 2.9467 +41651TIP3 H235017 2.913 8.666 19.529 1.0786 -1.7191 -0.4105 +41652TIP3 OH235018 5.517 10.307 19.355 0.0993 -0.7150 0.0091 +41652TIP3 H135019 5.492 10.232 19.410 0.6327 -0.7329 0.2379 +41652TIP3 H235020 5.479 10.383 19.399 -1.0016 -0.9107 -0.5805 +41653TIP3 OH235021 2.134 8.267 20.913 0.4711 0.1616 0.3136 +41653TIP3 H135022 2.152 8.215 20.834 1.1401 -0.8074 1.0861 +41653TIP3 H235023 2.129 8.203 20.984 1.4905 1.1397 1.3165 +41654TIP3 OH235024 4.211 4.644 20.727 0.3143 0.3464 0.3793 +41654TIP3 H135025 4.206 4.679 20.816 0.7834 2.2842 -0.3052 +41654TIP3 H235026 4.268 4.706 20.681 -2.4938 1.2869 -2.1061 +41655TIP3 OH235027 10.170 0.793 20.752 -0.0985 0.6462 0.1938 +41655TIP3 H135028 10.171 0.883 20.786 0.1063 1.2426 -1.3339 +41655TIP3 H235029 10.089 0.787 20.703 -0.1020 -0.0083 0.2750 +41656TIP3 OH235030 2.908 10.991 19.820 -0.1652 -0.5868 0.3256 +41656TIP3 H135031 2.832 10.945 19.785 -0.5704 0.2882 0.0217 +41656TIP3 H235032 2.969 10.996 19.746 -1.4156 2.1248 -0.6605 +41657TIP3 OH235033 11.044 7.977 1.671 0.1274 -0.2468 -0.4809 +41657TIP3 H135034 10.997 8.050 1.631 0.0882 0.9051 1.5178 +41657TIP3 H235035 11.132 8.010 1.685 -0.3763 0.2211 2.2034 +41658TIP3 OH235036 4.437 11.320 19.185 -0.3321 -0.3621 0.4956 +41658TIP3 H135037 4.458 11.358 19.099 1.6697 -0.9841 0.6626 +41658TIP3 H235038 4.352 11.278 19.172 0.6140 -1.8049 -1.6928 +41659TIP3 OH235039 9.459 7.815 2.645 -0.1613 -0.1315 0.3838 +41659TIP3 H135040 9.521 7.773 2.585 -1.1346 -0.4027 -0.4795 +41659TIP3 H235041 9.432 7.895 2.599 0.3414 0.5358 1.2270 +41660TIP3 OH235042 10.055 11.449 3.471 0.2431 -0.0952 0.3076 +41660TIP3 H135043 10.061 11.354 3.461 0.3989 -0.0015 -0.6031 +41660TIP3 H235044 10.146 11.478 3.475 0.1943 0.0094 0.7219 +41661TIP3 OH235045 2.556 8.455 22.534 0.1088 -0.0046 0.3715 +41661TIP3 H135046 2.624 8.474 22.469 -1.0008 -2.7132 -1.8105 +41661TIP3 H235047 2.509 8.538 22.545 0.4751 0.6275 -2.2137 +41662TIP3 OH235048 8.904 0.536 20.392 -0.1298 0.5639 -0.1845 +41662TIP3 H135049 8.906 0.462 20.454 2.7225 -0.9382 -1.8241 +41662TIP3 H235050 8.816 0.572 20.401 -1.3485 -2.3891 1.4748 +41663TIP3 OH235051 6.062 11.268 3.102 0.4816 0.0146 0.4108 +41663TIP3 H135052 5.983 11.225 3.069 -0.5629 1.6106 0.7555 +41663TIP3 H235053 6.095 11.319 3.028 -0.0640 1.0715 0.8750 +41664TIP3 OH235054 6.595 0.932 18.693 0.0837 0.4249 0.4263 +41664TIP3 H135055 6.632 0.962 18.610 -0.1358 1.1037 0.5728 +41664TIP3 H235056 6.602 1.007 18.752 -2.4878 0.9676 0.1481 +41665TIP3 OH235057 8.333 0.545 3.303 0.2133 -0.5856 0.4709 +41665TIP3 H135058 8.286 0.546 3.387 1.5966 1.1599 1.2959 +41665TIP3 H235059 8.283 0.484 3.248 -0.0805 -2.7351 2.9230 +41666TIP3 OH235060 4.513 8.112 20.580 0.2473 0.0734 -0.7207 +41666TIP3 H135061 4.515 8.204 20.557 -1.8291 0.2796 -0.3168 +41666TIP3 H235062 4.501 8.066 20.497 -0.3998 0.3091 -0.7634 +41667TIP3 OH235063 7.571 6.280 19.527 0.0983 -0.2930 -0.7262 +41667TIP3 H135064 7.641 6.345 19.535 -1.6447 1.4558 1.3422 +41667TIP3 H235065 7.513 6.297 19.601 -1.7974 -2.6101 -1.5424 +41668TIP3 OH235066 7.297 6.960 2.348 -0.5955 -0.7777 -0.2366 +41668TIP3 H135067 7.316 6.909 2.426 3.3073 -0.3826 -0.7320 +41668TIP3 H235068 7.351 7.039 2.357 -2.0781 0.5484 -2.1309 +41669TIP3 OH235069 7.873 0.872 19.960 0.5783 0.0523 0.0048 +41669TIP3 H135070 7.902 0.963 19.965 0.4586 0.1847 -1.3825 +41669TIP3 H235071 7.783 0.876 19.928 0.2494 -0.5264 0.8124 +41670TIP3 OH235072 1.320 2.149 21.362 0.3275 -0.3150 0.1143 +41670TIP3 H135073 1.400 2.105 21.390 -0.0285 -0.0017 1.6952 +41670TIP3 H235074 1.249 2.100 21.404 -0.2143 0.3434 -0.0133 +41671TIP3 OH235075 10.162 10.335 3.833 -0.0239 0.0889 -0.2228 +41671TIP3 H135076 10.081 10.380 3.859 0.5248 0.7496 0.4100 +41671TIP3 H235077 10.216 10.337 3.912 1.5710 1.8294 -1.2655 +41672TIP3 OH235078 1.031 10.226 19.236 0.2139 0.3634 0.3550 +41672TIP3 H135079 0.950 10.275 19.220 -0.4013 -0.6378 0.2880 +41672TIP3 H235080 1.101 10.283 19.204 -0.5795 0.6554 -0.9229 +41673TIP3 OH235081 10.978 0.954 19.918 0.3789 -0.0289 0.4782 +41673TIP3 H135082 11.071 0.973 19.933 -0.0710 1.1706 1.9146 +41673TIP3 H235083 10.942 1.036 19.884 -0.0131 -0.7390 -0.8818 +41674TIP3 OH235084 5.998 7.193 22.292 0.0174 -0.2181 -0.0691 +41674TIP3 H135085 5.924 7.220 22.238 -0.1287 -2.1056 -0.9099 +41674TIP3 H235086 6.065 7.165 22.229 0.1044 -1.8261 0.6907 +41675TIP3 OH235087 4.770 6.451 19.653 -0.0186 0.2619 -0.1224 +41675TIP3 H135088 4.801 6.427 19.566 0.8249 0.6851 0.0466 +41675TIP3 H235089 4.808 6.386 19.711 0.9203 1.0180 0.1364 +41676TIP3 OH235090 9.914 3.439 21.325 0.3919 -0.0126 0.1167 +41676TIP3 H135091 9.860 3.361 21.340 -0.6545 0.5112 -0.8059 +41676TIP3 H235092 9.857 3.498 21.277 1.7294 0.6635 -0.6816 +41677TIP3 OH235093 8.688 6.186 1.126 0.2088 -1.2763 -0.2160 +41677TIP3 H135094 8.638 6.134 1.064 -1.9764 0.1487 0.2430 +41677TIP3 H235095 8.739 6.247 1.071 -0.8382 -0.7799 -0.6546 +41678TIP3 OH235096 0.155 1.882 2.396 0.2393 -0.0233 0.0488 +41678TIP3 H135097 0.176 1.795 2.429 -1.1110 0.0561 1.2397 +41678TIP3 H235098 0.140 1.935 2.475 -1.1805 0.6928 -0.6479 +41679TIP3 OH235099 1.379 2.154 2.160 -0.0187 0.2143 0.2927 +41679TIP3 H135100 1.377 2.188 2.249 1.0985 -0.4537 0.5868 +41679TIP3 H235101 1.288 2.156 2.132 -0.3977 0.3527 1.4773 +41680TIP3 OH235102 7.135 3.985 22.111 0.0107 0.1411 -0.4543 +41680TIP3 H135103 7.078 3.918 22.072 -0.0880 1.3145 -2.4977 +41680TIP3 H235104 7.222 3.946 22.111 -0.3551 -0.7040 0.2513 +41681TIP3 OH235105 7.069 10.259 0.650 0.3810 -0.3550 0.0216 +41681TIP3 H135106 7.108 10.215 0.725 1.5799 -1.9145 -1.4341 +41681TIP3 H235107 6.984 10.216 0.638 1.1550 -1.7201 -0.8360 +41682TIP3 OH235108 5.504 4.717 2.071 -0.2963 0.2260 0.4399 +41682TIP3 H135109 5.598 4.699 2.070 -0.1151 1.0771 -1.4049 +41682TIP3 H235110 5.474 4.682 2.155 1.8939 1.0967 1.6850 +41683TIP3 OH235111 1.299 10.074 21.087 -0.2000 -0.2362 0.1830 +41683TIP3 H135112 1.272 10.138 21.020 -1.0596 -0.3833 0.3799 +41683TIP3 H235113 1.250 9.995 21.066 0.7038 -0.7885 0.0672 +41684TIP3 OH235114 6.227 0.771 19.594 0.3141 -0.2134 0.3746 +41684TIP3 H135115 6.249 0.863 19.611 -0.2510 -0.0909 0.4622 +41684TIP3 H235116 6.174 0.746 19.670 -0.8775 -0.1415 -0.4036 +41685TIP3 OH235117 5.923 0.402 20.241 -0.0425 0.0261 0.0119 +41685TIP3 H135118 5.833 0.376 20.222 0.4061 -0.9637 -0.8643 +41685TIP3 H235119 5.928 0.401 20.336 -0.9890 0.2391 0.0820 +41686TIP3 OH235120 9.407 10.733 21.390 0.6004 0.1208 -0.2632 +41686TIP3 H135121 9.380 10.772 21.307 -0.7785 -0.4289 -0.0974 +41686TIP3 H235122 9.336 10.752 21.450 1.2938 -0.0357 0.6305 +41687TIP3 OH235123 11.095 7.611 18.597 -0.2210 0.3363 -0.0816 +41687TIP3 H135124 11.021 7.655 18.556 0.8443 0.8940 -1.4934 +41687TIP3 H235125 11.169 7.627 18.538 0.7348 -1.3733 0.5566 +41688TIP3 OH235126 11.325 0.021 19.869 0.2349 0.1089 0.4675 +41688TIP3 H135127 11.236 -0.007 19.891 -0.0082 -0.3681 -1.0510 +41688TIP3 H235128 11.315 0.080 19.795 1.0526 1.5832 1.4751 +41689TIP3 OH235129 8.482 4.830 21.776 -0.2233 0.1977 0.1499 +41689TIP3 H135130 8.419 4.827 21.703 -1.5964 0.2926 1.2824 +41689TIP3 H235131 8.558 4.783 21.743 -1.6494 -1.7824 -0.5781 +41690TIP3 OH235132 4.406 11.136 1.419 0.2487 0.2415 -0.8306 +41690TIP3 H135133 4.488 11.095 1.448 -0.2736 -0.4564 -0.3110 +41690TIP3 H235134 4.433 11.222 1.387 1.2764 -0.2261 -1.2870 +41691TIP3 OH235135 5.476 3.917 21.272 -0.2817 -0.1698 0.4572 +41691TIP3 H135136 5.422 3.844 21.304 -0.3879 0.5354 1.9668 +41691TIP3 H235137 5.415 3.973 21.224 -0.5954 -0.1102 0.9244 +41692TIP3 OH235138 7.857 5.363 2.054 -0.2602 -0.3535 0.3218 +41692TIP3 H135139 7.831 5.374 1.963 0.7693 -1.7255 -0.1759 +41692TIP3 H235140 7.884 5.451 2.082 0.0566 -0.0391 -0.9051 +41693TIP3 OH235141 1.719 4.415 20.022 -0.1588 0.6952 0.2418 +41693TIP3 H135142 1.803 4.404 20.065 0.0987 -2.7330 -0.8096 +41693TIP3 H235143 1.673 4.333 20.038 -3.0982 2.2126 0.2427 +41694TIP3 OH235144 7.544 8.659 19.425 -0.1037 -0.0983 0.3843 +41694TIP3 H135145 7.479 8.727 19.409 -0.1911 -0.7105 -2.3353 +41694TIP3 H235146 7.511 8.583 19.376 1.3440 -1.2722 1.1473 +41695TIP3 OH235147 10.148 1.345 20.009 0.3372 -0.0976 -0.2599 +41695TIP3 H135148 10.122 1.269 20.061 -0.5428 0.4414 0.1154 +41695TIP3 H235149 10.160 1.311 19.921 -2.0953 -0.3319 -0.5618 +41696TIP3 OH235150 4.923 1.611 2.399 -0.0449 -0.6230 0.3499 +41696TIP3 H135151 4.886 1.687 2.445 -0.3322 -1.8597 2.2905 +41696TIP3 H235152 4.977 1.568 2.465 -1.0870 -2.9352 -0.2041 +41697TIP3 OH235153 0.263 9.338 19.220 -0.3846 0.3920 0.1679 +41697TIP3 H135154 0.245 9.370 19.132 -0.4057 0.1549 0.0859 +41697TIP3 H235155 0.355 9.357 19.235 -0.2117 -0.1710 -0.1612 +41698TIP3 OH235156 1.060 3.312 3.460 -0.1540 -0.4313 0.2845 +41698TIP3 H135157 1.025 3.347 3.542 -1.0530 1.7065 -0.9243 +41698TIP3 H235158 1.146 3.354 3.451 0.4040 -1.4615 0.5932 +41699TIP3 OH235159 8.155 9.740 0.795 0.4363 0.2646 0.3914 +41699TIP3 H135160 8.185 9.650 0.811 0.1695 0.1124 0.0541 +41699TIP3 H235161 8.064 9.729 0.765 0.0323 0.7138 1.4030 +41700TIP3 OH235162 9.117 1.894 2.947 0.0824 0.8024 0.3723 +41700TIP3 H135163 9.059 1.966 2.971 -1.1011 0.5727 -1.5547 +41700TIP3 H235164 9.125 1.901 2.852 1.8482 -0.2227 0.4074 +41701TIP3 OH235165 1.197 4.522 -0.022 -0.1227 -0.1062 -0.4639 +41701TIP3 H135166 1.275 4.528 0.033 -0.6409 -0.8640 0.3828 +41701TIP3 H235167 1.142 4.457 0.021 -1.5989 1.0170 -0.5759 +41702TIP3 OH235168 0.031 3.801 2.042 0.1012 -0.2842 0.2439 +41702TIP3 H135169 0.036 3.824 1.949 -1.9176 0.6024 0.3012 +41702TIP3 H235170 -0.059 3.773 2.055 0.1889 0.1467 2.0417 +41703TIP3 OH235171 3.826 6.559 19.808 -0.2573 -0.1259 0.0161 +41703TIP3 H135172 3.919 6.534 19.803 0.1935 1.5890 -0.7763 +41703TIP3 H235173 3.780 6.476 19.818 1.3663 -1.0126 0.5030 +41704TIP3 OH235174 2.816 8.988 0.781 0.4249 0.4863 -0.2151 +41704TIP3 H135175 2.742 9.026 0.827 -0.4384 0.7224 -1.7211 +41704TIP3 H235176 2.814 9.029 0.694 1.6233 -0.3561 -0.6723 +41705TIP3 OH235177 10.470 7.340 20.324 -0.1250 0.0990 0.6115 +41705TIP3 H135178 10.446 7.420 20.278 0.7724 1.2968 2.1337 +41705TIP3 H235179 10.411 7.273 20.288 -3.9226 2.2544 2.1657 +41706TIP3 OH235180 8.337 4.798 22.301 0.7507 -0.1928 0.3095 +41706TIP3 H135181 8.344 4.836 22.389 -0.5664 -1.6930 1.1170 +41706TIP3 H235182 8.380 4.712 22.308 2.1218 0.3280 -1.0022 +41707TIP3 OH235183 0.948 0.802 20.735 0.6716 -0.0321 0.2304 +41707TIP3 H135184 1.017 0.868 20.743 0.9995 -0.4675 1.1055 +41707TIP3 H235185 0.974 0.748 20.661 0.8564 0.2938 0.0593 +41708TIP3 OH235186 2.266 0.362 2.335 -0.4406 0.3755 0.1689 +41708TIP3 H135187 2.243 0.445 2.293 -0.9746 0.2117 0.1294 +41708TIP3 H235188 2.187 0.309 2.328 -0.3765 0.1684 0.9469 +41709TIP3 OH235189 9.021 6.426 20.253 0.3038 -0.5307 -0.0033 +41709TIP3 H135190 8.929 6.452 20.256 1.0006 2.5068 -1.4098 +41709TIP3 H235191 9.022 6.336 20.285 -3.1853 -0.8008 -0.3586 +41710TIP3 OH235192 1.005 2.675 21.384 -0.8061 -0.4966 0.5131 +41710TIP3 H135193 0.959 2.606 21.335 -0.7871 -0.3520 0.2928 +41710TIP3 H235194 1.097 2.650 21.379 -0.3862 1.1451 -2.2184 +41711TIP3 OH235195 1.290 11.566 22.061 0.5859 -0.2497 0.0914 +41711TIP3 H135196 1.291 11.485 22.112 -0.2095 -0.1816 0.2236 +41711TIP3 H235197 1.324 11.633 22.120 1.7892 -0.5749 -0.1998 +41712TIP3 OH235198 8.945 11.502 18.754 -0.5405 -0.4179 0.4020 +41712TIP3 H135199 8.939 11.592 18.723 0.2436 -0.0247 1.3213 +41712TIP3 H235200 8.923 11.449 18.678 -2.5336 0.5591 0.2431 +41713TIP3 OH235201 10.508 6.403 20.129 0.5161 -0.1358 -0.0948 +41713TIP3 H135202 10.554 6.479 20.164 -0.8050 0.4670 0.4106 +41713TIP3 H235203 10.533 6.401 20.036 2.1696 -0.3293 0.3184 +41714TIP3 OH235204 4.970 4.070 0.456 -0.3287 0.1875 0.9594 +41714TIP3 H135205 4.978 4.141 0.392 -1.0968 -0.6153 -0.0891 +41714TIP3 H235206 4.992 3.991 0.406 -0.4747 -0.4151 1.8215 +41715TIP3 OH235207 8.386 3.451 19.742 0.4151 0.0110 0.1310 +41715TIP3 H135208 8.443 3.384 19.706 1.2150 0.3089 0.8105 +41715TIP3 H235209 8.408 3.454 19.835 0.5080 1.3178 0.0863 +41716TIP3 OH235210 8.376 1.325 1.824 -0.2826 0.0082 -0.0004 +41716TIP3 H135211 8.438 1.270 1.777 -1.4349 0.4285 -2.1449 +41716TIP3 H235212 8.418 1.411 1.829 -1.6695 1.1892 -4.1832 +41717TIP3 OH235213 2.992 6.782 21.525 -0.1108 0.0741 0.3911 +41717TIP3 H135214 2.903 6.803 21.555 -0.0713 -0.8280 1.1462 +41717TIP3 H235215 3.032 6.868 21.511 -1.9087 0.5954 -2.5028 +41718TIP3 OH235216 6.068 8.913 22.063 -0.2432 -0.1591 0.1103 +41718TIP3 H135217 6.138 8.876 22.009 0.9903 1.0579 0.8089 +41718TIP3 H235218 5.990 8.865 22.036 1.2020 -3.2045 0.8993 +41719TIP3 OH235219 8.434 2.531 20.809 0.0516 0.5929 -0.5721 +41719TIP3 H135220 8.516 2.481 20.810 -0.9508 -1.1998 1.5900 +41719TIP3 H235221 8.460 2.619 20.785 2.6203 0.0393 -0.0986 +41720TIP3 OH235222 4.675 10.856 21.915 0.5194 0.1993 0.3402 +41720TIP3 H135223 4.680 10.855 22.010 0.0111 2.4738 0.4570 +41720TIP3 H235224 4.744 10.917 21.888 -0.5852 1.0826 -0.5900 +41721TIP3 OH235225 0.043 10.345 21.790 -0.3535 0.0665 0.1800 +41721TIP3 H135226 0.126 10.389 21.775 -0.0909 -0.5814 -0.2821 +41721TIP3 H235227 0.034 10.283 21.717 -1.1602 0.0138 0.3099 +41722TIP3 OH235228 9.353 9.919 0.769 -0.3681 -0.6707 0.5487 +41722TIP3 H135229 9.408 9.991 0.737 -2.1211 -0.0598 -1.2678 +41722TIP3 H235230 9.379 9.844 0.716 -1.9271 -0.1257 -1.0782 +41723TIP3 OH235231 0.065 10.382 19.147 -0.1533 0.0732 0.4137 +41723TIP3 H135232 -0.011 10.361 19.202 0.7147 0.5339 1.8490 +41723TIP3 H235233 0.035 10.364 19.057 -1.3906 -1.4021 1.0648 +41724TIP3 OH235234 6.108 5.591 20.529 0.1494 -0.4397 0.0503 +41724TIP3 H135235 6.052 5.634 20.593 0.0976 -3.3948 2.1977 +41724TIP3 H235236 6.197 5.610 20.559 0.3232 1.4601 -1.4330 +41725TIP3 OH235237 2.993 9.947 0.650 -0.0980 -0.4131 0.2742 +41725TIP3 H135238 2.991 10.027 0.701 0.0331 0.6573 -1.3115 +41725TIP3 H235239 3.086 9.934 0.628 -0.2288 -0.4013 -0.3237 +41726TIP3 OH235240 7.748 3.383 3.453 0.0506 -0.0329 -0.4654 +41726TIP3 H135241 7.697 3.305 3.431 -0.9644 0.8203 -1.1916 +41726TIP3 H235242 7.790 3.408 3.372 -0.3561 0.7012 -0.4529 +41727TIP3 OH235243 8.232 5.003 3.134 -0.3705 -0.1621 -0.0522 +41727TIP3 H135244 8.220 5.080 3.078 1.7212 -0.4105 -0.9363 +41727TIP3 H235245 8.284 4.943 3.080 0.2868 -1.0996 1.5675 +41728TIP3 OH235246 6.871 8.230 2.606 0.0298 -0.2585 0.1455 +41728TIP3 H135247 6.907 8.306 2.651 -1.8248 0.6650 0.1586 +41728TIP3 H235248 6.882 8.250 2.513 1.6500 -1.0732 0.1210 +41729TIP3 OH235249 1.095 8.297 20.700 0.7314 0.0871 0.0129 +41729TIP3 H135250 1.167 8.243 20.667 0.6980 -0.1965 0.4005 +41729TIP3 H235251 1.097 8.375 20.644 0.5938 -0.4360 -0.7434 +41730TIP3 OH235252 5.926 10.188 2.775 0.7630 0.8252 0.4844 +41730TIP3 H135253 5.914 10.167 2.682 -1.9185 3.2262 0.1478 +41730TIP3 H235254 6.019 10.207 2.783 0.9769 1.1598 -1.8869 +41731TIP3 OH235255 10.262 5.702 20.212 0.3893 0.7222 -0.6467 +41731TIP3 H135256 10.198 5.636 20.187 0.6239 -0.4726 1.7114 +41731TIP3 H235257 10.343 5.653 20.227 0.5515 1.4924 1.2317 +41732TIP3 OH235258 4.981 7.823 20.793 0.2051 -0.0550 0.4256 +41732TIP3 H135259 4.944 7.779 20.716 -1.0098 1.1975 0.2766 +41732TIP3 H235260 5.030 7.754 20.838 -0.1024 -1.1078 -0.8015 +41733TIP3 OH235261 0.221 1.059 0.554 0.1526 -0.4704 0.0134 +41733TIP3 H135262 0.224 0.964 0.542 -0.2043 -0.4680 -0.1100 +41733TIP3 H235263 0.300 1.091 0.511 -0.1786 -0.6342 -0.7336 +41734TIP3 OH235264 0.477 1.970 3.509 0.1220 0.5505 0.2418 +41734TIP3 H135265 0.541 2.041 3.504 2.5388 -1.3947 1.3799 +41734TIP3 H235266 0.395 2.010 3.481 1.5786 3.4719 -0.2639 +41735TIP3 OH235267 11.208 4.021 2.752 0.4043 -0.0494 -0.1282 +41735TIP3 H135268 11.120 4.039 2.721 0.5963 -0.3498 -0.8527 +41735TIP3 H235269 11.265 4.044 2.678 0.8098 -1.5425 -0.3032 +41736TIP3 OH235270 11.228 5.113 20.535 -0.1137 0.0227 0.2402 +41736TIP3 H135271 11.134 5.129 20.537 -0.0066 0.7554 2.3742 +41736TIP3 H235272 11.256 5.143 20.449 -1.6748 0.8702 -0.0074 +41737TIP3 OH235273 6.727 6.309 20.902 -0.4702 0.2382 0.0783 +41737TIP3 H135274 6.754 6.338 20.814 -1.0344 3.0889 0.7754 +41737TIP3 H235275 6.810 6.285 20.945 0.1383 1.5762 -0.3053 +41738TIP3 OH235276 7.021 2.564 3.101 0.1283 -0.4086 0.4813 +41738TIP3 H135277 7.068 2.572 3.018 -0.5846 -1.9443 -0.1199 +41738TIP3 H235278 7.035 2.473 3.128 0.6195 0.1322 2.2454 +41739TIP3 OH235279 9.185 0.241 0.449 -0.4191 0.5766 -0.6589 +41739TIP3 H135280 9.146 0.182 0.385 0.5098 -0.4256 -0.3289 +41739TIP3 H235281 9.118 0.308 0.464 -0.8923 0.4895 -2.2062 +41740TIP3 OH235282 2.951 9.300 0.943 0.0511 0.5656 -0.0922 +41740TIP3 H135283 2.999 9.255 0.874 0.2725 0.3494 0.2023 +41740TIP3 H235284 2.873 9.334 0.899 -0.6762 -1.0270 -0.1077 +41741TIP3 OH235285 2.192 8.002 21.940 -0.0662 -0.2322 0.0130 +41741TIP3 H135286 2.210 8.093 21.917 0.2043 -0.4861 -0.8134 +41741TIP3 H235287 2.102 7.986 21.911 -0.4440 0.0215 0.9847 +41742TIP3 OH235288 5.379 1.201 21.432 0.0311 -0.3367 0.3268 +41742TIP3 H135289 5.417 1.214 21.345 -0.8585 -1.8852 -0.3250 +41742TIP3 H235290 5.412 1.275 21.484 -0.3035 1.2537 -1.6072 +41743TIP3 OH235291 8.505 8.025 2.683 0.5082 0.1929 0.2306 +41743TIP3 H135292 8.510 8.062 2.595 1.0718 0.9095 0.5557 +41743TIP3 H235293 8.569 7.954 2.682 1.6790 1.1998 0.5122 +41744TIP3 OH235294 11.449 0.007 22.181 -0.5382 0.2457 -0.1794 +41744TIP3 H135295 11.435 0.101 22.173 -0.3532 0.3300 0.4714 +41744TIP3 H235296 11.541 -0.002 22.206 -0.3250 -0.1504 -1.0722 +41745TIP3 OH235297 7.082 0.093 1.672 0.2607 -0.2089 -0.4203 +41745TIP3 H135298 7.025 0.129 1.603 -0.8375 0.4373 0.7884 +41745TIP3 H235299 7.054 0.002 1.681 -0.6369 0.1103 0.1842 +41746TIP3 OH235300 8.353 7.006 0.170 0.2449 0.0799 -0.3262 +41746TIP3 H135301 8.282 7.022 0.108 0.1569 0.0808 -0.2246 +41746TIP3 H235302 8.429 6.989 0.114 0.0307 -0.5254 -0.4363 +41747TIP3 OH235303 8.557 3.831 19.782 0.1525 0.2066 -0.0505 +41747TIP3 H135304 8.465 3.853 19.773 -0.7043 -2.4922 1.0611 +41747TIP3 H235305 8.594 3.902 19.835 -1.5831 0.6967 0.5682 +41748TIP3 OH235306 0.845 2.499 21.244 0.8794 0.1613 -0.3014 +41748TIP3 H135307 0.759 2.504 21.202 1.3592 0.4010 -1.2902 +41748TIP3 H235308 0.845 2.414 21.289 -0.5007 0.8970 1.1587 +41749TIP3 OH235309 9.312 10.669 2.529 -0.4358 0.4847 0.2072 +41749TIP3 H135310 9.294 10.584 2.567 0.5566 -0.1485 -0.6672 +41749TIP3 H235311 9.387 10.702 2.578 0.1469 0.1554 -0.4419 +41750TIP3 OH235312 0.645 9.195 19.131 -0.4969 0.2886 0.3080 +41750TIP3 H135313 0.673 9.125 19.072 -2.3016 -1.0496 0.9587 +41750TIP3 H235314 0.709 9.192 19.203 0.6345 0.7102 -0.6480 +41751TIP3 OH235315 3.210 1.060 22.455 -0.2425 -0.2152 0.6753 +41751TIP3 H135316 3.256 0.977 22.469 -0.5440 -0.7612 -1.2896 +41751TIP3 H235317 3.272 1.126 22.486 1.0963 -1.0405 -0.1326 +41752TIP3 OH235318 7.944 4.029 2.929 -0.1840 0.1052 -0.1487 +41752TIP3 H135319 7.971 3.974 2.856 -2.1268 -0.1616 -0.7235 +41752TIP3 H235320 7.858 4.063 2.903 -0.1660 1.3689 1.2906 +41753TIP3 OH235321 5.332 3.479 21.965 0.3637 0.2892 0.5481 +41753TIP3 H135322 5.282 3.527 22.031 1.3217 -2.0257 3.1779 +41753TIP3 H235323 5.271 3.414 21.931 -0.1349 1.4924 -0.9769 +41754TIP3 OH235324 8.576 1.601 19.434 0.0880 -0.5709 0.7261 +41754TIP3 H135325 8.564 1.618 19.340 0.5982 0.2003 0.7915 +41754TIP3 H235326 8.617 1.515 19.438 2.8808 0.6261 0.0557 +41755TIP3 OH235327 11.552 2.647 3.055 -0.1770 0.1989 0.1245 +41755TIP3 H135328 11.545 2.591 2.978 0.9477 0.1852 0.0172 +41755TIP3 H235329 11.508 2.598 3.125 0.1076 -0.4639 -0.1534 +41756TIP3 OH235330 8.401 9.762 21.959 -0.0691 0.2384 0.9761 +41756TIP3 H135331 8.333 9.781 22.024 -0.8166 -0.5200 0.4303 +41756TIP3 H235332 8.458 9.699 22.003 -0.2740 0.1298 1.0872 +41757TIP3 OH235333 7.750 9.553 2.676 -0.2602 0.0205 0.0159 +41757TIP3 H135334 7.669 9.603 2.681 0.1180 0.5336 1.2182 +41757TIP3 H235335 7.726 9.465 2.707 -0.1550 0.4397 1.3324 +41758TIP3 OH235336 9.502 4.449 21.349 0.1616 -0.2931 -0.2699 +41758TIP3 H135337 9.451 4.516 21.303 -0.4268 1.0559 2.2170 +41758TIP3 H235338 9.582 4.440 21.296 -0.8925 0.3932 -2.0909 +41759TIP3 OH235339 9.483 3.344 1.631 0.3778 0.6678 0.2047 +41759TIP3 H135340 9.536 3.264 1.623 0.6219 0.8705 -0.2638 +41759TIP3 H235341 9.493 3.388 1.546 0.1220 1.1214 0.4045 +41760TIP3 OH235342 10.912 1.381 21.547 -0.6490 -0.4254 -0.3999 +41760TIP3 H135343 10.941 1.423 21.628 -1.3589 -1.7475 0.5890 +41760TIP3 H235344 10.874 1.452 21.494 1.9885 0.8937 -0.6601 +41761TIP3 OH235345 9.156 10.235 19.194 0.3140 0.0574 0.4166 +41761TIP3 H135346 9.140 10.199 19.107 -0.7569 -0.5375 0.8350 +41761TIP3 H235347 9.144 10.330 19.183 -1.2295 -0.1395 0.1788 +41762TIP3 OH235348 2.767 6.111 22.085 -0.0489 0.6021 0.5657 +41762TIP3 H135349 2.694 6.049 22.084 0.3519 0.1268 0.3773 +41762TIP3 H235350 2.755 6.163 22.006 2.3906 -2.5472 -2.1298 +41763TIP3 OH235351 1.200 0.468 19.685 -0.0723 0.6855 -0.6015 +41763TIP3 H135352 1.264 0.418 19.635 -0.5026 0.6727 -1.1502 +41763TIP3 H235353 1.252 0.514 19.751 0.0665 -2.5669 1.7442 +41764TIP3 OH235354 0.658 6.704 2.763 0.2026 0.5378 -0.2068 +41764TIP3 H135355 0.580 6.651 2.780 0.9322 -0.2439 0.8184 +41764TIP3 H235356 0.712 6.648 2.707 0.5185 0.6228 0.0136 +41765TIP3 OH235357 9.030 11.510 22.037 -0.0805 -0.3038 -0.0466 +41765TIP3 H135358 9.038 11.419 22.066 0.5164 -0.1646 0.2387 +41765TIP3 H235359 9.053 11.507 21.944 1.7138 -0.1946 0.3503 +41766TIP3 OH235360 0.169 11.403 0.943 0.1019 0.5890 0.4005 +41766TIP3 H135361 0.102 11.470 0.958 -1.5682 -0.9840 0.3128 +41766TIP3 H235362 0.168 11.349 1.022 -0.4241 -0.8284 -0.5376 +41767TIP3 OH235363 5.956 7.683 21.550 0.0557 -0.0447 -0.2973 +41767TIP3 H135364 5.915 7.658 21.633 -2.5283 0.1317 -1.4191 +41767TIP3 H235365 5.903 7.756 21.518 0.5724 -0.5292 -2.3937 +41768TIP3 OH235366 0.050 8.538 19.344 -0.2399 -0.3302 -0.2457 +41768TIP3 H135367 0.068 8.452 19.382 -1.1174 -0.2836 0.2876 +41768TIP3 H235368 0.043 8.596 19.419 -1.1661 -0.0763 -0.5236 +41769TIP3 OH235369 9.501 0.633 21.189 0.5138 0.5944 -0.0015 +41769TIP3 H135370 9.553 0.653 21.111 1.3657 -1.2010 0.0651 +41769TIP3 H235371 9.566 0.613 21.257 -0.2193 -1.6011 0.1205 +41770TIP3 OH235372 9.252 6.055 19.808 -0.5478 0.0268 -0.5709 +41770TIP3 H135373 9.327 6.096 19.850 -0.6079 -0.8678 0.4646 +41770TIP3 H235374 9.281 6.036 19.719 0.3313 -0.0088 -0.2816 +41771TIP3 OH235375 3.785 10.245 21.670 0.5202 -0.6512 -0.0914 +41771TIP3 H135376 3.784 10.341 21.678 -1.5933 -0.6744 0.6232 +41771TIP3 H235377 3.738 10.214 21.747 0.9047 -2.2759 -0.4687 +41772TIP3 OH235378 6.314 8.806 21.211 0.7147 0.3318 0.3277 +41772TIP3 H135379 6.225 8.778 21.230 -0.2930 2.5621 -0.8014 +41772TIP3 H235380 6.332 8.772 21.123 0.3262 1.2506 -0.1226 +41773TIP3 OH235381 8.709 7.179 20.479 -0.0702 0.5119 -0.1428 +41773TIP3 H135382 8.722 7.117 20.550 -1.6830 -0.4374 -0.6047 +41773TIP3 H235383 8.616 7.171 20.458 0.6936 -0.9713 -3.8613 +41774TIP3 OH235384 7.633 10.533 19.811 -0.0908 -0.2518 -0.1106 +41774TIP3 H135385 7.713 10.528 19.759 0.4326 -0.1367 0.6703 +41774TIP3 H235386 7.591 10.448 19.797 0.6514 -0.6888 0.2261 +41775TIP3 OH235387 6.656 8.273 21.639 -0.1628 -0.1498 0.6116 +41775TIP3 H135388 6.630 8.185 21.667 1.0921 -0.8863 -0.4175 +41775TIP3 H235389 6.700 8.259 21.555 1.6600 1.2402 1.2722 +41776TIP3 OH235390 6.276 1.837 19.948 0.1868 -0.0118 -0.0927 +41776TIP3 H135391 6.188 1.803 19.929 -0.5142 1.1287 0.9495 +41776TIP3 H235392 6.295 1.895 19.874 -0.4748 0.7009 0.2889 +41777TIP3 OH235393 2.432 9.638 0.581 -0.3936 0.1902 0.2923 +41777TIP3 H135394 2.482 9.580 0.522 -0.0113 2.7466 -2.1247 +41777TIP3 H235395 2.408 9.582 0.654 2.6778 -2.2026 -0.2839 +41778TIP3 OH235396 0.381 1.875 1.459 0.0279 0.6078 -0.0683 +41778TIP3 H135397 0.398 1.835 1.374 -3.0130 0.5157 -0.7734 +41778TIP3 H235398 0.392 1.969 1.445 -0.1249 0.5632 -0.4940 +41779TIP3 OH235399 10.727 2.029 4.049 -0.5291 0.2393 0.4104 +41779TIP3 H135400 10.787 1.988 4.111 -2.4166 0.3779 2.4472 +41779TIP3 H235401 10.714 2.117 4.083 -1.9881 0.1562 0.1293 +41780TIP3 OH235402 4.718 2.994 20.030 -0.0465 -0.9814 0.2078 +41780TIP3 H135403 4.623 2.992 20.013 -0.1642 -1.3770 0.8743 +41780TIP3 H235404 4.743 2.902 20.038 0.0830 -0.8478 1.6224 +41781TIP3 OH235405 8.315 0.750 19.597 -0.0670 -0.7288 0.5855 +41781TIP3 H135406 8.271 0.747 19.682 -1.0397 -1.0144 0.0948 +41781TIP3 H235407 8.245 0.768 19.535 0.8490 0.9248 -0.0214 +41782TIP3 OH235408 4.476 9.108 0.934 0.0276 0.1068 -0.2783 +41782TIP3 H135409 4.511 9.196 0.928 -0.4348 0.2468 -1.1478 +41782TIP3 H235410 4.464 9.080 0.842 -0.7807 -0.4610 -0.0195 +41783TIP3 OH235411 7.075 0.772 0.802 0.5385 0.8017 -0.6394 +41783TIP3 H135412 7.076 0.824 0.722 0.5312 0.7720 -0.6590 +41783TIP3 H235413 6.986 0.783 0.836 -0.0063 -0.5313 -1.5295 +41784TIP3 OH235414 1.642 11.304 20.493 0.3438 -0.5765 -0.6487 +41784TIP3 H135415 1.660 11.236 20.559 1.5367 -0.9166 -1.2962 +41784TIP3 H235416 1.686 11.382 20.527 -1.2975 -0.0005 0.2544 +41785TIP3 OH235417 11.597 10.496 1.013 -0.0900 0.2320 -0.5566 +41785TIP3 H135418 11.504 10.478 1.031 0.1506 -0.4416 0.0836 +41785TIP3 H235419 11.620 10.565 1.075 -0.2198 0.5757 -0.8861 +41786TIP3 OH235420 9.979 4.678 20.678 0.3486 0.5874 0.4335 +41786TIP3 H135421 10.074 4.668 20.665 0.8720 1.8466 2.7181 +41786TIP3 H235422 9.964 4.772 20.677 -1.0118 0.3888 -0.4830 +41787TIP3 OH235423 0.666 6.980 2.999 -0.5662 0.3905 -0.2427 +41787TIP3 H135424 0.616 6.999 2.920 0.9400 1.0519 -1.0858 +41787TIP3 H235425 0.757 6.995 2.974 -0.0087 0.1634 1.4974 +41788TIP3 OH235426 2.408 3.708 20.327 -0.0344 0.5605 0.9483 +41788TIP3 H135427 2.313 3.695 20.333 -0.1025 1.0542 0.9438 +41788TIP3 H235428 2.438 3.708 20.418 0.2557 -1.6502 0.9189 +41789TIP3 OH235429 8.819 0.884 19.584 0.3254 0.0071 0.3333 +41789TIP3 H135430 8.863 0.827 19.647 -0.8241 -1.4924 -0.1636 +41789TIP3 H235431 8.726 0.877 19.606 -0.0346 -0.0234 -1.0923 +41790TIP3 OH235432 1.002 5.183 1.442 0.3835 0.2977 0.5252 +41790TIP3 H135433 0.958 5.267 1.449 1.3755 0.7443 1.6487 +41790TIP3 H235434 1.075 5.199 1.381 0.5538 0.2410 0.7146 +41791TIP3 OH235435 7.500 10.155 20.997 0.0488 0.0767 0.1781 +41791TIP3 H135436 7.420 10.110 21.025 -0.4675 1.1881 0.5521 +41791TIP3 H235437 7.543 10.180 21.079 0.3955 0.1624 -0.0250 +41792TIP3 OH235438 8.163 11.393 0.820 0.1866 0.0948 0.0156 +41792TIP3 H135439 8.235 11.414 0.760 0.6637 2.8970 1.4228 +41792TIP3 H235440 8.195 11.317 0.869 1.3445 0.0759 -0.7236 +41793TIP3 OH235441 5.139 5.702 0.769 0.2132 0.2157 -0.2923 +41793TIP3 H135442 5.217 5.692 0.715 1.7657 -0.5560 1.9563 +41793TIP3 H235443 5.080 5.633 0.739 0.8664 0.0729 -1.2731 +41794TIP3 OH235444 11.035 1.811 3.520 -0.4066 -0.3391 0.5101 +41794TIP3 H135445 11.067 1.895 3.554 -0.1582 -0.6208 0.9823 +41794TIP3 H235446 11.051 1.816 3.426 1.2024 -0.5207 0.7366 +41795TIP3 OH235447 4.814 3.939 22.469 0.4123 -0.2747 0.8139 +41795TIP3 H135448 4.907 3.945 22.489 0.8007 -2.0882 -0.2663 +41795TIP3 H235449 4.808 3.958 22.375 -0.7069 2.6167 1.3475 +41796TIP3 OH235450 6.482 10.813 21.831 0.0738 -0.1297 0.0305 +41796TIP3 H135451 6.481 10.909 21.829 0.3625 -0.0748 1.5116 +41796TIP3 H235452 6.548 10.788 21.766 -0.1451 0.6620 -0.5067 +41797TIP3 OH235453 3.222 3.440 20.968 -0.2712 0.9124 -0.8043 +41797TIP3 H135454 3.248 3.358 20.925 -3.1940 0.3027 -1.6584 +41797TIP3 H235455 3.249 3.509 20.908 -1.4202 0.2515 -2.1551 +41798TIP3 OH235456 1.427 10.025 1.679 -0.5786 0.0699 0.0397 +41798TIP3 H135457 1.488 10.011 1.751 1.3436 1.2335 -1.2781 +41798TIP3 H235458 1.382 10.106 1.701 1.1708 1.3264 -0.7415 +41799TIP3 OH235459 7.615 3.839 21.922 0.1635 0.5146 0.4246 +41799TIP3 H135460 7.678 3.782 21.966 -0.0294 -1.4405 -1.6434 +41799TIP3 H235461 7.663 3.874 21.847 -0.0952 2.1597 0.9919 +41800TIP3 OH235462 8.372 10.892 21.997 -0.3216 -0.2074 -0.1655 +41800TIP3 H135463 8.304 10.955 22.019 0.1034 0.5192 -0.9148 +41800TIP3 H235464 8.409 10.924 21.915 -0.9710 -2.1340 -1.2784 +41801TIP3 OH235465 2.408 10.087 1.084 0.3386 0.4127 0.4488 +41801TIP3 H135466 2.323 10.053 1.058 0.4779 1.6609 -1.9674 +41801TIP3 H235467 2.399 10.182 1.075 1.2582 0.7604 2.6521 +41802TIP3 OH235468 4.777 11.297 21.354 0.4713 -0.1625 0.3599 +41802TIP3 H135469 4.817 11.363 21.409 -1.5561 -0.1548 1.9249 +41802TIP3 H235470 4.745 11.345 21.277 0.2299 0.4458 0.8365 +41803TIP3 OH235471 10.314 2.047 20.824 -0.1683 0.0659 -0.4887 +41803TIP3 H135472 10.308 2.120 20.762 -0.5046 1.4475 1.0926 +41803TIP3 H235473 10.407 2.026 20.827 -0.1085 0.2066 -1.2174 +41804TIP3 OH235474 6.390 6.517 1.159 -0.2464 -0.2263 0.0265 +41804TIP3 H135475 6.297 6.494 1.153 -0.5078 0.9265 -0.6594 +41804TIP3 H235476 6.407 6.525 1.253 -0.6317 -1.2254 0.1922 +41805TIP3 OH235477 6.631 8.713 20.198 -0.0178 -0.5075 -0.0874 +41805TIP3 H135478 6.576 8.662 20.140 1.2841 -0.0247 -1.8316 +41805TIP3 H235479 6.716 8.668 20.198 0.1617 -0.2093 1.0326 +41806TIP3 OH235480 3.919 11.280 2.449 0.1792 0.1258 -0.4395 +41806TIP3 H135481 3.836 11.239 2.470 0.0222 1.3161 1.4394 +41806TIP3 H235482 3.902 11.374 2.456 1.9608 0.3775 1.2165 +41807TIP3 OH235483 3.962 9.120 20.246 0.6223 -0.6934 -0.5407 +41807TIP3 H135484 4.003 9.197 20.286 -1.1844 0.6622 -1.1621 +41807TIP3 H235485 3.877 9.114 20.288 1.0114 -2.8542 0.0302 +41808TIP3 OH235486 0.574 6.495 18.981 0.9011 -0.1679 0.2359 +41808TIP3 H135487 0.651 6.552 18.983 0.0913 0.9456 1.1774 +41808TIP3 H235488 0.547 6.494 18.889 0.6049 1.4777 0.2704 +41809TIP3 OH235489 7.659 2.898 0.223 0.0385 -0.1147 0.5945 +41809TIP3 H135490 7.719 2.824 0.216 -0.8636 -0.7984 -0.1301 +41809TIP3 H235491 7.649 2.912 0.317 -0.0159 -1.1129 0.7477 +41810TIP3 OH235492 3.820 3.658 19.160 -0.0733 -0.2200 -0.0753 +41810TIP3 H135493 3.886 3.655 19.229 -2.4615 1.9131 2.5729 +41810TIP3 H235494 3.779 3.571 19.162 0.1375 -0.3077 0.9446 +41811TIP3 OH235495 3.070 0.100 2.175 0.3750 0.1005 -0.2748 +41811TIP3 H135496 3.154 0.141 2.195 -0.3680 1.9877 -0.8258 +41811TIP3 H235497 3.005 0.168 2.193 -0.8793 -0.6778 -1.6550 +41812TIP3 OH235498 1.203 2.522 20.324 -0.3519 0.1284 0.2771 +41812TIP3 H135499 1.172 2.603 20.365 -1.7132 1.2525 -2.6891 +41812TIP3 H235500 1.291 2.543 20.293 0.2541 -0.3733 1.5916 +41813TIP3 OH235501 8.137 9.213 2.006 0.4332 0.1775 0.0654 +41813TIP3 H135502 8.186 9.221 1.925 1.6346 -0.5830 0.6942 +41813TIP3 H235503 8.079 9.290 2.006 -0.6486 -0.5436 -2.1707 +41814TIP3 OH235504 0.064 6.192 19.196 -0.1136 0.0601 0.7684 +41814TIP3 H135505 0.143 6.192 19.251 -0.8878 2.1912 1.9829 +41814TIP3 H235506 0.097 6.207 19.107 0.8510 1.3722 1.3190 +41815TIP3 OH235507 7.199 5.812 -0.000 -0.2355 0.1976 0.0254 +41815TIP3 H135508 7.235 5.789 0.085 1.7652 0.7342 -0.6371 +41815TIP3 H235509 7.160 5.899 0.012 -0.6632 -0.0565 0.5498 +41816TIP3 OH235510 10.739 10.488 21.575 0.1632 -0.5757 -0.7380 +41816TIP3 H135511 10.684 10.437 21.516 -1.0263 -0.8521 0.5605 +41816TIP3 H235512 10.689 10.567 21.593 1.2580 0.2936 -1.3963 +41817TIP3 OH235513 4.884 7.830 22.277 -0.4129 -0.0310 0.1584 +41817TIP3 H135514 4.949 7.870 22.335 1.5892 0.8453 -2.4811 +41817TIP3 H235515 4.891 7.736 22.296 -0.2384 0.2522 1.6811 +41818TIP3 OH235516 3.353 9.386 19.823 0.0573 0.2210 -0.1627 +41818TIP3 H135517 3.417 9.390 19.752 -0.1771 -1.8397 -0.5549 +41818TIP3 H235518 3.400 9.343 19.894 -0.6074 -0.4596 -0.1300 +41819TIP3 OH235519 0.440 8.737 21.330 0.1849 -0.0088 0.3416 +41819TIP3 H135520 0.418 8.830 21.326 0.4301 0.0530 0.3903 +41819TIP3 H235521 0.395 8.705 21.408 0.4770 0.1767 0.5935 +41820TIP3 OH235522 5.433 0.247 22.323 -0.1899 0.1970 0.1928 +41820TIP3 H135523 5.401 0.199 22.247 -0.3729 -0.0641 0.4344 +41820TIP3 H235524 5.365 0.237 22.389 -0.6961 1.5938 -0.0686 +41821TIP3 OH235525 2.810 9.300 21.140 -0.2227 -0.1302 0.2431 +41821TIP3 H135526 2.804 9.325 21.048 -1.2642 -0.6066 0.1683 +41821TIP3 H235527 2.813 9.383 21.187 -1.7429 0.1522 -0.1107 +41822TIP3 OH235528 9.661 5.113 2.556 0.0807 -0.0339 0.2814 +41822TIP3 H135529 9.599 5.114 2.484 1.6087 -0.0309 -1.0981 +41822TIP3 H235530 9.684 5.205 2.570 2.3343 -0.1892 -1.6334 +41823TIP3 OH235531 8.335 1.109 22.326 0.3183 -0.9159 0.4383 +41823TIP3 H135532 8.296 1.106 22.238 -0.5804 -1.8195 0.8582 +41823TIP3 H235533 8.275 1.060 22.381 1.0169 -0.5869 1.5241 +41824TIP3 OH235534 9.152 11.167 22.377 -0.0589 0.3765 0.3664 +41824TIP3 H135535 9.224 11.230 22.389 0.5261 0.0126 -1.0816 +41824TIP3 H235536 9.096 11.207 22.310 -0.4145 -0.0327 0.4150 +41825TIP3 OH235537 2.984 5.275 1.108 0.0513 0.7395 -0.6755 +41825TIP3 H135538 2.918 5.221 1.063 -0.5517 1.3848 -0.5927 +41825TIP3 H235539 2.942 5.361 1.117 0.8447 1.1116 -0.4540 +41826TIP3 OH235540 8.226 6.578 2.208 -0.4158 -0.2722 0.2691 +41826TIP3 H135541 8.283 6.597 2.282 -0.6719 -1.4864 0.8083 +41826TIP3 H235542 8.229 6.657 2.154 0.5502 0.2580 1.0677 +41827TIP3 OH235543 7.900 2.679 19.966 0.0041 0.7695 0.8635 +41827TIP3 H135544 7.940 2.750 19.916 -1.9395 0.2087 -1.7208 +41827TIP3 H235545 7.807 2.701 19.969 -0.4992 -1.1814 0.8601 +41828TIP3 OH235546 9.783 4.184 21.762 -0.4535 -0.1439 0.0126 +41828TIP3 H135547 9.729 4.230 21.827 -1.8750 -0.7089 -0.7378 +41828TIP3 H235548 9.728 4.178 21.685 0.8950 -0.2823 -0.9722 +41829TIP3 OH235549 2.808 10.938 2.561 0.0467 0.2811 -0.1028 +41829TIP3 H135550 2.720 10.901 2.571 -0.7830 2.0185 -0.5856 +41829TIP3 H235551 2.808 10.975 2.473 2.0420 -1.5234 -0.9530 +41830TIP3 OH235552 9.119 11.192 19.648 -0.1770 -0.3858 -0.1445 +41830TIP3 H135553 9.173 11.184 19.727 0.0016 -1.4286 -0.3539 +41830TIP3 H235554 9.102 11.286 19.640 -0.6081 -0.2941 1.4134 +41831TIP3 OH235555 10.755 5.745 20.931 -0.0248 0.1200 -1.1195 +41831TIP3 H135556 10.849 5.729 20.939 -0.3676 -1.1548 1.5810 +41831TIP3 H235557 10.715 5.659 20.941 -1.5372 0.9518 0.8309 +41832TIP3 OH235558 1.239 4.249 0.348 0.2366 -1.0464 0.1113 +41832TIP3 H135559 1.241 4.154 0.338 0.7498 -1.1516 1.1303 +41832TIP3 H235560 1.226 4.263 0.442 -1.5684 -0.1115 -0.2168 +41833TIP3 OH235561 2.103 5.888 21.916 0.2874 0.3010 -1.1118 +41833TIP3 H135562 2.083 5.871 22.008 1.1954 1.6398 -0.6338 +41833TIP3 H235563 2.043 5.957 21.890 -1.1038 -1.1733 -2.0594 +41834TIP3 OH235564 2.150 7.784 21.087 0.3440 -0.0331 -0.0180 +41834TIP3 H135565 2.099 7.816 21.161 1.7884 -0.1811 1.0690 +41834TIP3 H235566 2.208 7.856 21.064 -1.9075 1.1168 -2.8909 +41835TIP3 OH235567 2.011 3.436 20.338 0.4351 -0.3752 -0.5864 +41835TIP3 H135568 1.972 3.387 20.410 0.2141 0.1625 -0.3354 +41835TIP3 H235569 2.060 3.507 20.381 1.8488 -1.1393 -0.8748 +41836TIP3 OH235570 5.741 0.715 3.108 -0.1094 0.1493 0.1201 +41836TIP3 H135571 5.734 0.628 3.146 -1.8932 0.1094 -0.2161 +41836TIP3 H235572 5.826 0.747 3.138 0.8934 -1.9461 -0.2964 +41837TIP3 OH235573 3.504 3.600 21.838 -0.2994 -0.2002 -0.4515 +41837TIP3 H135574 3.507 3.646 21.754 -0.7705 0.0959 -0.3072 +41837TIP3 H235575 3.471 3.512 21.816 0.3400 -0.3926 -0.6837 +41838TIP3 OH235576 8.711 5.028 22.074 -0.3433 0.4515 -0.3916 +41838TIP3 H135577 8.677 5.111 22.107 0.5533 1.1697 -1.2051 +41838TIP3 H235578 8.634 4.975 22.059 -0.9034 0.9590 0.6087 +41839TIP3 OH235579 1.921 3.068 2.945 -0.2201 0.3431 -0.8157 +41839TIP3 H135580 1.979 3.045 2.872 0.4633 -0.5213 -0.0287 +41839TIP3 H235581 1.890 3.156 2.925 0.7984 0.5321 -1.6207 +41840TIP3 OH235582 9.817 9.489 22.093 -0.3621 0.4051 -0.0780 +41840TIP3 H135583 9.872 9.411 22.085 0.0894 0.6335 0.6073 +41840TIP3 H235584 9.789 9.509 22.004 0.5115 0.1622 -0.4227 +41841TIP3 OH235585 2.383 8.865 2.068 -0.1153 -0.4613 0.8524 +41841TIP3 H135586 2.292 8.838 2.070 -0.0999 -0.4809 1.4814 +41841TIP3 H235587 2.395 8.902 1.981 -0.7897 -0.2259 0.8547 +41842TIP3 OH235588 9.104 3.884 1.836 -0.5207 -0.7026 -0.1997 +41842TIP3 H135589 9.129 3.961 1.784 -0.4474 0.2815 1.2512 +41842TIP3 H235590 9.009 3.879 1.826 -0.3318 -1.6914 -1.9639 +41843TIP3 OH235591 8.685 0.255 1.924 -0.5700 0.0469 0.6248 +41843TIP3 H135592 8.741 0.312 1.977 -0.3119 0.2287 0.1590 +41843TIP3 H235593 8.601 0.300 1.923 0.3353 1.9086 -2.0320 +41844TIP3 OH235594 2.594 10.040 21.739 -0.0613 -0.2090 0.4571 +41844TIP3 H135595 2.605 10.007 21.829 0.1170 0.6399 0.7534 +41844TIP3 H235596 2.665 10.104 21.728 1.2282 -1.7863 -1.0140 +41845TIP3 OH235597 2.635 0.881 21.282 -0.3783 0.4485 -0.3033 +41845TIP3 H135598 2.727 0.906 21.287 -0.3538 0.7499 -1.6681 +41845TIP3 H235599 2.586 0.960 21.305 -0.2897 0.5510 -0.4653 +41846TIP3 OH235600 2.222 8.252 2.768 -0.3496 0.0337 0.4388 +41846TIP3 H135601 2.164 8.219 2.699 -0.6548 1.8197 -0.2387 +41846TIP3 H235602 2.305 8.207 2.754 -0.4952 0.1384 -0.9451 +41847TIP3 OH235603 2.011 5.305 2.216 1.0432 -0.3474 0.3184 +41847TIP3 H135604 2.070 5.235 2.188 0.8604 -0.5960 0.5661 +41847TIP3 H235605 2.032 5.319 2.308 1.8595 0.6830 -0.0025 +41848TIP3 OH235606 5.235 8.508 21.091 0.0185 -0.0203 -0.2662 +41848TIP3 H135607 5.205 8.500 21.000 1.5939 -2.4484 -0.6671 +41848TIP3 H235608 5.157 8.488 21.143 -0.3954 -0.8856 -1.1644 +41849TIP3 OH235609 5.716 4.503 20.929 -0.0838 -0.0796 -0.4034 +41849TIP3 H135610 5.811 4.492 20.923 -0.1132 -0.6648 0.1467 +41849TIP3 H235611 5.685 4.423 20.971 -0.4522 1.4479 2.5339 +41850TIP3 OH235612 7.482 5.585 2.423 0.1489 -0.7318 -0.4530 +41850TIP3 H135613 7.410 5.648 2.427 0.0080 -0.9391 0.9331 +41850TIP3 H235614 7.561 5.638 2.435 0.1409 -0.6446 -0.7836 +41851TIP3 OH235615 11.567 7.118 0.183 -0.1879 0.1951 -0.8428 +41851TIP3 H135616 11.474 7.113 0.205 0.4187 -1.2344 1.8689 +41851TIP3 H235617 11.590 7.029 0.157 0.8490 -0.0560 0.7876 +41852TIP3 OH235618 10.942 3.736 21.440 0.2490 -0.2046 0.0962 +41852TIP3 H135619 10.946 3.677 21.364 -1.1683 -0.3462 0.1069 +41852TIP3 H235620 10.850 3.733 21.468 -0.2937 3.3271 -0.9319 +41853TIP3 OH235621 10.733 10.176 0.790 0.1042 0.4822 0.6605 +41853TIP3 H135622 10.667 10.137 0.847 1.2559 -1.5620 0.6984 +41853TIP3 H235623 10.793 10.104 0.771 2.3954 2.2800 0.7282 +41854TIP3 OH235624 9.659 3.463 1.839 0.9907 -0.2660 0.6399 +41854TIP3 H135625 9.726 3.524 1.809 1.0581 -1.1164 -1.0820 +41854TIP3 H235626 9.591 3.468 1.772 0.0088 -0.4857 1.6067 +41855TIP3 OH235627 7.320 11.435 1.996 -0.2115 -0.1672 0.1892 +41855TIP3 H135628 7.371 11.516 1.996 -0.1792 -0.1853 -0.4331 +41855TIP3 H235629 7.383 11.369 2.026 0.3125 -0.2870 -1.0957 +41856TIP3 OH235630 11.415 10.691 21.461 -0.0478 0.1577 -0.4632 +41856TIP3 H135631 11.419 10.780 21.428 2.4109 -0.1726 -1.2632 +41856TIP3 H235632 11.339 10.653 21.418 -1.2853 1.8922 0.0806 +41857TIP3 OH235633 5.335 6.048 3.210 0.0043 -0.3655 -0.1815 +41857TIP3 H135634 5.427 6.028 3.229 0.1501 0.1330 -0.3472 +41857TIP3 H235635 5.330 6.050 3.114 0.2822 1.6013 -0.2003 +41858TIP3 OH235636 3.419 10.795 21.510 -0.2011 0.3455 -0.3232 +41858TIP3 H135637 3.456 10.771 21.425 0.9635 0.2811 0.1763 +41858TIP3 H235638 3.372 10.877 21.494 -3.2286 -1.5324 -1.8050 +41859TIP3 OH235639 7.095 0.980 0.629 -0.3650 0.1608 -0.3036 +41859TIP3 H135640 7.088 1.071 0.598 0.0466 -0.0498 -1.0390 +41859TIP3 H235641 7.179 0.950 0.595 -0.0471 -0.1920 0.7792 +41860TIP3 OH235642 3.868 3.501 22.465 0.6817 0.0582 -0.6389 +41860TIP3 H135643 3.780 3.485 22.432 -0.1286 -0.2221 1.4955 +41860TIP3 H235644 3.898 3.578 22.416 -0.2017 -0.6101 -2.3116 +41861TIP3 OH235645 8.054 11.110 2.129 0.6978 -0.2413 0.0687 +41861TIP3 H135646 8.100 11.185 2.167 0.5122 0.2639 -0.6723 +41861TIP3 H235647 8.122 11.059 2.086 0.5377 0.8983 -1.6757 +41862TIP3 OH235648 1.208 7.405 0.718 -0.4300 -0.2659 -0.8801 +41862TIP3 H135649 1.301 7.423 0.701 -0.5086 -1.0361 -2.2490 +41862TIP3 H235650 1.163 7.485 0.691 -0.0566 0.8712 1.5844 +41863TIP3 OH235651 10.897 2.864 20.290 -0.5091 0.3142 0.0091 +41863TIP3 H135652 10.864 2.774 20.295 -0.4069 0.2959 0.4288 +41863TIP3 H235653 10.940 2.870 20.205 0.1689 -0.2758 0.3008 +41864TIP3 OH235654 4.153 5.002 20.197 -0.2457 0.2202 -0.5189 +41864TIP3 H135655 4.152 5.084 20.149 -0.7782 -0.5723 -1.9355 +41864TIP3 H235656 4.073 4.957 20.170 0.7800 -1.4164 -1.0293 +41865TIP3 OH235657 3.727 9.796 19.099 0.3870 0.7505 -0.4075 +41865TIP3 H135658 3.773 9.809 19.182 -0.0614 -0.1052 -0.0222 +41865TIP3 H235659 3.667 9.723 19.115 0.4325 0.4486 -1.5423 +41866TIP3 OH235660 3.545 7.433 21.418 -0.3600 -0.6239 -0.4216 +41866TIP3 H135661 3.576 7.431 21.327 0.7740 -2.6535 -0.0331 +41866TIP3 H235662 3.592 7.363 21.461 -1.0138 0.1916 1.7337 +41867TIP3 OH235663 7.500 8.998 0.735 -0.4916 0.2198 0.0308 +41867TIP3 H135664 7.492 9.075 0.679 0.7032 -0.4818 -1.1358 +41867TIP3 H235665 7.412 8.986 0.771 -0.2283 3.5633 2.2272 +41868TIP3 OH235666 3.103 9.927 21.960 -0.3590 -0.3898 -0.0390 +41868TIP3 H135667 3.057 9.883 21.889 0.1234 -0.6943 -0.1744 +41868TIP3 H235668 3.180 9.871 21.976 0.8659 0.9502 -0.9529 +41869TIP3 OH235669 8.339 10.743 0.929 0.0214 0.1186 -0.3908 +41869TIP3 H135670 8.390 10.731 1.009 0.9369 -0.9595 -1.1102 +41869TIP3 H235671 8.249 10.724 0.955 -0.1731 2.5141 1.0134 +41870TIP3 OH235672 11.201 1.967 0.211 0.3007 -0.2690 -0.0526 +41870TIP3 H135673 11.129 1.931 0.159 0.0582 -1.1547 0.8760 +41870TIP3 H235674 11.206 2.059 0.185 -2.8076 0.5073 1.6288 +41871TIP3 OH235675 10.019 3.561 2.872 0.2561 -0.7445 0.5608 +41871TIP3 H135676 10.037 3.469 2.893 2.1320 -0.8889 -1.3719 +41871TIP3 H235677 9.933 3.559 2.829 0.7191 -1.7662 -0.3614 +41872TIP3 OH235678 11.434 2.832 22.260 -0.1165 0.1183 -0.2812 +41872TIP3 H135679 11.400 2.888 22.190 -1.6100 3.2942 2.6732 +41872TIP3 H235680 11.522 2.865 22.277 -0.1907 0.1493 0.0549 +41873TIP3 OH235681 0.788 11.070 22.194 -1.0592 -0.3816 -0.0277 +41873TIP3 H135682 0.765 11.161 22.178 0.6217 0.2076 0.6312 +41873TIP3 H235683 0.769 11.056 22.287 -0.1712 -0.3096 0.1750 +41874TIP3 OH235684 2.875 4.684 2.296 -0.2534 0.2732 0.3063 +41874TIP3 H135685 2.953 4.648 2.340 0.4127 0.9473 -0.2980 +41874TIP3 H235686 2.805 4.624 2.321 0.6027 -0.7955 0.2518 +41875TIP3 OH235687 3.096 5.935 2.501 0.6169 0.2677 0.0303 +41875TIP3 H135688 3.085 5.854 2.550 1.4545 0.2366 0.1762 +41875TIP3 H235689 3.069 5.913 2.412 -1.2073 0.4004 0.5002 +41876TIP3 OH235690 4.487 0.954 1.847 -0.0943 0.5138 0.0144 +41876TIP3 H135691 4.412 0.914 1.891 -0.8755 -0.9654 -2.4883 +41876TIP3 H235692 4.477 1.048 1.865 -2.0122 0.2696 0.5119 +41877TIP3 OH235693 3.721 7.119 3.403 -0.7453 0.7809 0.2949 +41877TIP3 H135694 3.686 7.171 3.476 -0.8752 -1.9051 2.3358 +41877TIP3 H235695 3.652 7.055 3.385 0.3493 -0.2534 -0.3683 +41878TIP3 OH235696 4.498 0.060 19.792 0.2314 0.1525 0.0499 +41878TIP3 H135697 4.410 0.061 19.753 0.5235 -0.1920 -0.6306 +41878TIP3 H235698 4.524 -0.032 19.792 0.5181 0.2311 0.4292 +41879TIP3 OH235699 9.491 0.172 20.714 -0.1293 0.2608 -0.4841 +41879TIP3 H135700 9.406 0.201 20.748 -1.6816 0.8675 -4.4203 +41879TIP3 H235701 9.554 0.233 20.753 -1.7340 1.1595 0.8600 +41880TIP3 OH235702 0.691 0.063 19.765 0.6876 0.5217 0.7018 +41880TIP3 H135703 0.654 0.130 19.822 -3.3982 0.2247 -1.1951 +41880TIP3 H235704 0.671 0.093 19.676 -0.5521 -2.6670 -0.2472 +41881TIP3 OH235705 7.400 3.670 21.094 0.1172 0.2121 -0.0446 +41881TIP3 H135706 7.436 3.622 21.169 0.0273 0.6117 0.2560 +41881TIP3 H235707 7.417 3.613 21.019 0.4822 -0.0537 0.2361 +41882TIP3 OH235708 11.374 0.527 2.967 0.3080 -0.2916 0.1338 +41882TIP3 H135709 11.399 0.568 3.050 -2.0176 -1.1505 1.3432 +41882TIP3 H235710 11.304 0.466 2.990 -3.0746 2.0436 -2.9154 +41883TIP3 OH235711 6.931 9.172 2.168 0.1742 -0.3392 -0.4205 +41883TIP3 H135712 6.937 9.231 2.093 0.2597 0.6311 0.3219 +41883TIP3 H235713 7.020 9.168 2.202 -0.3924 2.1283 1.7270 +41884TIP3 OH235714 3.853 10.275 2.869 0.1913 -0.5782 0.3854 +41884TIP3 H135715 3.865 10.207 2.935 1.1723 -1.5827 -0.7613 +41884TIP3 H235716 3.827 10.227 2.790 -0.1502 0.4933 -0.1778 +41885TIP3 OH235717 8.912 4.682 2.672 0.6325 0.0662 -0.2093 +41885TIP3 H135718 8.962 4.746 2.621 -0.0937 1.1972 0.4796 +41885TIP3 H235719 8.977 4.616 2.696 1.9239 1.6695 0.9371 +41886TIP3 OH235720 6.000 1.815 19.927 -0.4986 -0.0721 0.2515 +41886TIP3 H135721 5.933 1.843 19.988 0.3972 0.4081 1.0321 +41886TIP3 H235722 5.951 1.779 19.852 -1.7478 3.5245 -0.8610 +41887TIP3 OH235723 2.809 1.802 20.275 0.6107 0.3905 -0.3277 +41887TIP3 H135724 2.831 1.724 20.225 -0.7250 0.5089 -1.1524 +41887TIP3 H235725 2.885 1.817 20.331 1.8614 -0.1830 -1.7833 +41888TIP3 OH235726 8.350 9.642 2.438 0.2830 0.5373 -0.5885 +41888TIP3 H135727 8.310 9.614 2.355 0.8569 -0.2674 -0.6142 +41888TIP3 H235728 8.444 9.641 2.420 0.4545 -0.2959 0.2541 +41889TIP3 OH235729 10.512 10.128 1.361 0.2371 -0.0659 -0.1064 +41889TIP3 H135730 10.478 10.040 1.379 0.6515 -0.1375 0.3785 +41889TIP3 H235731 10.457 10.162 1.291 -0.1754 -0.5643 -0.0299 +41890TIP3 OH235732 10.863 5.826 21.571 -0.1347 -0.0685 0.1883 +41890TIP3 H135733 10.952 5.803 21.599 0.8029 2.1487 -0.7089 +41890TIP3 H235734 10.847 5.769 21.496 0.6636 -0.2807 0.1658 +41891TIP3 OH235735 7.050 0.631 22.097 0.3577 0.1060 -0.6616 +41891TIP3 H135736 6.999 0.620 22.178 0.6768 0.7614 -0.3637 +41891TIP3 H235737 7.042 0.547 22.052 0.1038 -0.2401 0.0158 +41892TIP3 OH235738 2.856 9.857 2.560 0.1163 -0.1126 0.3392 +41892TIP3 H135739 2.835 9.819 2.644 0.3634 -0.8023 0.0944 +41892TIP3 H235740 2.853 9.784 2.498 2.6608 -0.1916 0.2062 +41893TIP3 OH235741 2.967 7.341 21.324 -0.1332 -0.1680 0.4754 +41893TIP3 H135742 3.043 7.297 21.284 -2.4873 -2.9213 -1.4239 +41893TIP3 H235743 2.916 7.372 21.249 -0.5887 2.2598 1.7253 +41894TIP3 OH235744 1.170 6.219 0.750 -0.2064 -0.0569 0.6821 +41894TIP3 H135745 1.201 6.290 0.807 0.3861 0.3325 -0.1107 +41894TIP3 H235746 1.207 6.239 0.664 -0.8753 -0.7799 0.2105 +41895TIP3 OH235747 0.632 2.080 19.757 0.0322 -1.0666 0.7158 +41895TIP3 H135748 0.612 2.118 19.672 2.1079 -2.1823 -0.3343 +41895TIP3 H235749 0.640 2.155 19.816 -0.1045 -0.1937 -0.3600 +41896TIP3 OH235750 10.613 9.192 0.444 -0.0095 0.0419 0.3584 +41896TIP3 H135751 10.609 9.197 0.349 0.2017 -1.6818 0.2148 +41896TIP3 H235752 10.705 9.207 0.465 -0.1899 1.1800 0.3667 +41897TIP3 OH235753 5.387 9.460 19.607 0.6922 -0.3186 0.0212 +41897TIP3 H135754 5.462 9.427 19.558 -0.4323 -2.3372 -0.4643 +41897TIP3 H235755 5.371 9.395 19.675 -0.9517 -0.2426 -0.2471 +41898TIP3 OH235756 1.643 2.169 21.862 -0.3157 0.0454 -0.4410 +41898TIP3 H135757 1.686 2.088 21.837 -2.3059 -1.5331 0.9398 +41898TIP3 H235758 1.549 2.148 21.865 -0.8371 2.1444 0.7659 +41899TIP3 OH235759 5.660 10.340 21.398 -0.7428 0.0050 0.9259 +41899TIP3 H135760 5.722 10.401 21.439 -0.4687 -0.8130 1.7719 +41899TIP3 H235761 5.594 10.325 21.465 -0.0547 -1.6958 1.2783 +41900TIP3 OH235762 9.610 6.526 2.341 -0.0671 -0.1402 0.3510 +41900TIP3 H135763 9.596 6.577 2.421 -1.2976 -0.5271 0.3906 +41900TIP3 H235764 9.592 6.436 2.366 -0.0042 -0.3243 -0.2554 +41901TIP3 OH235765 0.015 6.414 0.745 -0.1680 0.3150 0.0195 +41901TIP3 H135766 0.024 6.325 0.778 -0.2967 0.0319 -0.6754 +41901TIP3 H235767 0.007 6.468 0.823 1.8979 -0.0315 0.5487 +41902TIP3 OH235768 6.221 0.721 1.275 0.0842 -0.2381 -0.2368 +41902TIP3 H135769 6.236 0.805 1.318 -0.2104 -0.5425 0.4754 +41902TIP3 H235770 6.224 0.657 1.346 -1.4612 -0.6436 -0.4986 +41903TIP3 OH235771 0.903 2.468 1.690 0.0217 -0.6997 -0.3022 +41903TIP3 H135772 0.973 2.528 1.666 -0.5936 0.7481 1.3494 +41903TIP3 H235773 0.945 2.403 1.747 0.1030 -0.0384 0.3995 +41904TIP3 OH235774 1.492 3.812 18.980 0.6382 0.2321 -0.0277 +41904TIP3 H135775 1.526 3.726 18.954 -0.2088 0.0227 -0.4753 +41904TIP3 H235776 1.403 3.814 18.945 0.1791 0.7727 1.1015 +41905TIP3 OH235777 0.277 8.145 2.032 0.1856 0.1150 0.1823 +41905TIP3 H135778 0.295 8.051 2.039 0.8186 0.2181 0.0432 +41905TIP3 H235779 0.348 8.186 2.081 -1.0262 0.4729 1.7323 +41906TIP3 OH235780 3.157 3.585 2.355 0.1978 0.4798 -0.2769 +41906TIP3 H135781 3.067 3.556 2.336 0.3753 -0.0483 -0.3117 +41906TIP3 H235782 3.154 3.610 2.447 0.2886 -0.5985 0.0247 +41907TIP3 OH235783 3.924 10.554 0.870 0.2511 0.3484 -0.4022 +41907TIP3 H135784 3.860 10.483 0.865 -0.4191 0.4922 3.3178 +41907TIP3 H235785 3.948 10.558 0.963 2.1036 3.4129 -0.8783 +41908TIP3 OH235786 1.209 2.471 0.643 0.4032 -0.8611 0.1190 +41908TIP3 H135787 1.195 2.454 0.736 -1.3292 0.9932 0.2688 +41908TIP3 H235788 1.121 2.469 0.605 0.9799 -0.5729 -1.2898 +41909TIP3 OH235789 1.470 1.586 21.180 0.0587 0.4142 0.3839 +41909TIP3 H135790 1.451 1.576 21.273 -1.6313 2.8846 0.3962 +41909TIP3 H235791 1.384 1.591 21.138 0.7537 1.3457 -1.0129 +41910TIP3 OH235792 3.148 8.867 20.740 0.8531 -0.2009 0.8905 +41910TIP3 H135793 3.053 8.859 20.749 0.7311 0.6336 0.4583 +41910TIP3 H235794 3.183 8.825 20.818 0.1323 -0.5767 1.0221 +41911TIP3 OH235795 0.345 7.388 1.246 0.5236 -0.0349 0.5996 +41911TIP3 H135796 0.323 7.473 1.207 0.4075 -0.6539 -0.7169 +41911TIP3 H235797 0.275 7.371 1.308 1.1619 1.3710 1.7750 +41912TIP3 OH235798 7.998 4.728 21.813 -0.0175 0.2148 -0.3195 +41912TIP3 H135799 7.998 4.811 21.861 -0.6517 0.2835 -0.4193 +41912TIP3 H235800 7.938 4.744 21.740 1.1570 0.2134 -1.3083 +41913TIP3 OH235801 9.491 3.036 19.960 0.2184 0.2359 0.4367 +41913TIP3 H135802 9.561 3.040 20.025 1.4069 -0.2535 -0.7740 +41913TIP3 H235803 9.485 3.125 19.926 -1.1571 0.7706 1.9103 +41914TIP3 OH235804 8.067 1.009 21.528 -0.1052 0.0869 0.5028 +41914TIP3 H135805 8.086 1.094 21.489 -0.5943 0.1697 0.4438 +41914TIP3 H235806 7.994 1.025 21.588 0.5898 -0.0504 1.4119 +41915TIP3 OH235807 8.111 3.203 2.764 0.0704 -0.0255 0.0997 +41915TIP3 H135808 8.177 3.139 2.740 0.7829 0.0247 1.7944 +41915TIP3 H235809 8.145 3.244 2.843 0.0827 3.1023 -1.3683 +41916TIP3 OH235810 10.395 1.966 22.196 0.2250 -0.8968 0.3567 +41916TIP3 H135811 10.328 1.958 22.264 -0.3071 -0.2881 -0.0926 +41916TIP3 H235812 10.448 2.041 22.224 -0.7693 0.1697 -0.5472 +41917TIP3 OH235813 8.940 6.807 1.238 0.1798 0.1446 -0.0480 +41917TIP3 H135814 9.032 6.791 1.218 0.3463 -0.3472 1.0341 +41917TIP3 H235815 8.893 6.784 1.158 0.8449 -1.3099 -0.0352 +41918TIP3 OH235816 8.789 2.268 19.706 -0.2214 0.0225 -0.1719 +41918TIP3 H135817 8.734 2.333 19.749 -0.0235 0.1047 -0.0438 +41918TIP3 H235818 8.793 2.195 19.768 0.8468 0.5272 0.3673 +41919TIP3 OH235819 1.192 5.905 20.766 0.2337 0.7663 -0.6249 +41919TIP3 H135820 1.138 5.837 20.726 0.1407 0.5199 -0.0905 +41919TIP3 H235821 1.164 5.907 20.857 0.9033 0.8527 -0.4135 +41920TIP3 OH235822 1.048 8.503 0.488 0.1900 -0.1623 -0.3270 +41920TIP3 H135823 1.089 8.561 0.552 0.7292 -0.1812 -0.6538 +41920TIP3 H235824 1.107 8.504 0.413 -1.3274 1.3347 -1.5995 +41921TIP3 OH235825 9.426 2.964 0.476 0.1332 0.4062 -0.1432 +41921TIP3 H135826 9.364 3.006 0.535 -0.4379 -0.7620 0.1286 +41921TIP3 H235827 9.390 2.977 0.389 -1.5155 -1.7378 0.1137 +41922TIP3 OH235828 8.985 2.982 20.265 0.1798 0.2295 0.4231 +41922TIP3 H135829 8.890 2.980 20.266 0.1055 1.2618 -0.7474 +41922TIP3 H235830 9.007 3.076 20.265 1.1532 0.0222 -0.2955 +41923TIP3 OH235831 6.042 2.112 1.552 -0.3388 -0.1946 0.5853 +41923TIP3 H135832 6.090 2.178 1.501 1.5010 -1.9378 -0.0936 +41923TIP3 H235833 5.972 2.083 1.493 -0.0356 -0.1351 0.1921 +41924TIP3 OH235834 6.596 10.599 20.000 -0.3304 0.5000 -0.9042 +41924TIP3 H135835 6.673 10.635 20.045 0.7875 -1.6918 -0.9367 +41924TIP3 H235836 6.528 10.595 20.067 0.2556 0.4867 -0.3045 +41925TIP3 OH235837 0.767 0.030 21.912 0.1454 0.2905 0.3443 +41925TIP3 H135838 0.700 0.046 21.978 0.0127 0.7445 0.1039 +41925TIP3 H235839 0.845 0.005 21.962 -0.4566 -1.2138 0.5813 +41926TIP3 OH235840 3.307 4.318 3.272 -0.0137 -0.4131 0.5082 +41926TIP3 H135841 3.325 4.375 3.347 1.7237 0.2649 -0.3744 +41926TIP3 H235842 3.213 4.329 3.256 -0.6605 -1.3724 3.1726 +41927TIP3 OH235843 2.928 6.030 13.917 -0.0935 0.3188 -0.0170 +41927TIP3 H135844 2.901 5.943 13.888 -0.0550 0.6771 -1.1605 +41927TIP3 H235845 2.976 6.066 13.843 -1.7363 2.0660 -0.3055 +41928TIP3 OH235846 10.079 3.526 19.170 -0.0295 -0.0531 0.0225 +41928TIP3 H135847 10.070 3.523 19.265 0.6880 0.1228 0.1036 +41928TIP3 H235848 9.997 3.489 19.136 0.4818 -1.9178 0.7191 +41929TIP3 OH235849 3.782 3.532 19.699 0.2529 0.6420 0.3105 +41929TIP3 H135850 3.812 3.618 19.667 1.8152 0.3100 0.8303 +41929TIP3 H235851 3.775 3.479 19.620 -0.1084 1.0474 0.0579 +41930TIP3 OH235852 11.002 3.819 22.190 -0.9002 0.1755 -0.2550 +41930TIP3 H135853 10.964 3.895 22.236 0.3384 0.4991 0.2896 +41930TIP3 H235854 10.943 3.804 22.116 -2.9418 -0.3185 1.3757 +41931TIP3 OH235855 9.722 10.775 21.189 -0.1580 -0.1857 -0.2595 +41931TIP3 H135856 9.641 10.736 21.156 -1.3400 1.3772 0.6961 +41931TIP3 H235857 9.762 10.816 21.113 -1.0965 0.4029 -0.4495 +41932TIP3 OH235858 1.868 10.585 2.627 -0.0594 0.4552 -0.0329 +41932TIP3 H135859 1.817 10.515 2.668 0.4533 0.1648 0.1056 +41932TIP3 H235860 1.805 10.657 2.618 -0.9248 -0.4256 -1.3006 +41933TIP3 OH235861 1.481 11.253 8.812 -0.6678 -0.0639 0.6747 +41933TIP3 H135862 1.392 11.222 8.826 -0.8154 -0.1221 -0.3678 +41933TIP3 H235863 1.536 11.184 8.850 -1.0587 0.0726 1.5135 +41934TIP3 OH235864 1.393 11.119 1.544 0.2725 -0.4097 -0.0549 +41934TIP3 H135865 1.451 11.195 1.534 -1.0057 0.5890 -0.3333 +41934TIP3 H235866 1.341 11.119 1.463 -0.2556 -1.1233 0.2773 +41935TIP3 OH235867 5.561 7.192 21.346 -0.0185 0.1790 0.3175 +41935TIP3 H135868 5.594 7.254 21.411 1.7031 -2.1959 1.8663 +41935TIP3 H235869 5.614 7.208 21.268 0.8568 0.2271 0.9160 +41936TIP3 OH235870 0.303 1.111 19.186 0.3530 -0.3074 0.5220 +41936TIP3 H135871 0.276 1.029 19.144 -2.7238 1.1360 -0.5999 +41936TIP3 H235872 0.252 1.115 19.266 -1.0338 1.3379 -0.3784 +41937TIP3 OH235873 7.833 11.438 18.924 -0.0166 0.1526 -0.0673 +41937TIP3 H135874 7.765 11.505 18.913 -0.7605 -0.7944 -1.5782 +41937TIP3 H235875 7.785 11.356 18.934 0.8809 -0.4723 -0.6771 +41938TIP3 OH235876 8.908 4.947 1.296 -0.1372 -0.3194 -0.2129 +41938TIP3 H135877 8.920 4.885 1.368 -0.3251 -1.0903 -0.8301 +41938TIP3 H235878 8.996 4.968 1.267 -0.0857 -0.7459 -0.3716 +41939TIP3 OH235879 4.847 6.397 20.979 -0.0550 0.4992 -0.3713 +41939TIP3 H135880 4.898 6.430 21.053 0.6030 -0.6805 -0.2851 +41939TIP3 H235881 4.831 6.475 20.925 -0.5843 1.3899 0.9987 +41940TIP3 OH235882 5.671 2.065 21.009 -0.3652 -0.7985 0.2542 +41940TIP3 H135883 5.635 2.147 20.975 -0.9693 -1.4599 -0.7712 +41940TIP3 H235884 5.736 2.039 20.944 0.8886 -0.4195 1.3094 +41941TIP3 OH235885 5.219 3.321 0.798 0.3979 -0.0497 0.2667 +41941TIP3 H135886 5.167 3.350 0.873 -1.8297 -2.2458 -0.2890 +41941TIP3 H235887 5.257 3.237 0.825 -1.4514 -1.5108 -1.3444 +41942TIP3 OH235888 4.921 4.544 21.090 0.0574 -0.0575 0.4707 +41942TIP3 H135889 4.961 4.494 21.019 1.3189 0.3887 0.8439 +41942TIP3 H235890 4.993 4.594 21.128 -0.8710 0.8341 1.1243 +41943TIP3 OH235891 10.692 9.302 9.303 0.2652 -0.6862 -0.1634 +41943TIP3 H135892 10.765 9.259 9.347 -1.4531 -2.1035 1.4763 +41943TIP3 H235893 10.622 9.238 9.304 -1.0586 0.6509 -1.6153 +41944TIP3 OH235894 3.133 4.540 0.824 -0.1838 0.0712 -0.1012 +41944TIP3 H135895 3.176 4.608 0.771 0.1405 1.3328 1.6765 +41944TIP3 H235896 3.040 4.561 0.817 -0.3838 -1.1784 -1.9670 +41945TIP3 OH235897 3.263 1.309 2.076 0.4090 -0.2568 -0.2954 +41945TIP3 H135898 3.223 1.389 2.043 0.1375 -0.1798 0.2058 +41945TIP3 H235899 3.218 1.239 2.030 -0.1514 -0.1615 0.0915 +41946TIP3 OH235900 9.555 7.516 2.865 0.0680 0.2016 0.0034 +41946TIP3 H135901 9.636 7.545 2.822 0.0518 -0.6624 -0.6423 +41946TIP3 H235902 9.486 7.568 2.825 0.1969 0.2622 -0.1400 +41947TIP3 OH235903 10.275 8.348 20.018 0.2133 -0.8561 0.3881 +41947TIP3 H135904 10.291 8.258 19.989 -0.7217 -1.0055 0.3295 +41947TIP3 H235905 10.255 8.340 20.111 -0.9861 -0.8497 0.1480 +41948TIP3 OH235906 7.152 10.254 2.802 0.2731 -0.1909 0.5301 +41948TIP3 H135907 7.239 10.268 2.840 0.4600 -0.6181 0.2717 +41948TIP3 H235908 7.152 10.306 2.722 0.2192 -0.0355 0.6305 +41949TIP3 OH235909 3.838 5.554 2.476 -0.3589 0.3121 0.3606 +41949TIP3 H135910 3.891 5.474 2.473 2.5443 2.0688 0.4506 +41949TIP3 H235911 3.841 5.589 2.387 -0.6604 0.8852 0.5703 +41950TIP3 OH235912 7.244 10.080 21.744 -1.0952 -0.1002 0.3755 +41950TIP3 H135913 7.215 9.997 21.708 -1.6810 0.8307 -1.3866 +41950TIP3 H235914 7.337 10.067 21.763 -1.4420 -1.4977 1.2422 +41951TIP3 OH235915 0.029 0.723 18.898 -0.2797 -0.1090 0.1334 +41951TIP3 H135916 -0.000 0.808 18.931 1.3879 0.3901 0.4518 +41951TIP3 H235917 0.070 0.742 18.814 2.6685 -0.0418 1.4354 +41952TIP3 OH235918 10.573 7.974 20.878 0.5165 -0.2906 -0.6580 +41952TIP3 H135919 10.602 7.979 20.787 -1.1498 -1.1472 -1.2771 +41952TIP3 H235920 10.479 7.956 20.873 0.5556 -1.3294 1.2191 +41953TIP3 OH235921 4.843 7.965 0.198 -0.2672 -0.1037 -0.3789 +41953TIP3 H135922 4.915 7.987 0.258 0.6581 -0.0216 -1.4887 +41953TIP3 H235923 4.785 8.042 0.201 -1.0284 -0.6890 1.4980 +41954TIP3 OH235924 3.323 4.056 3.595 0.5986 -0.1290 0.3179 +41954TIP3 H135925 3.322 4.024 3.505 0.5585 0.4780 0.0942 +41954TIP3 H235926 3.244 4.110 3.602 0.3594 -0.5382 0.8586 +41955TIP3 OH235927 0.890 5.527 21.605 -0.0877 0.0540 -0.2513 +41955TIP3 H135928 0.902 5.502 21.696 -1.5367 0.7142 0.1444 +41955TIP3 H235929 0.957 5.595 21.590 -0.4264 0.5765 0.5822 +41956TIP3 OH235930 4.262 3.075 3.044 0.2795 -0.3638 0.5122 +41956TIP3 H135931 4.285 3.016 3.116 0.1671 0.6045 1.3731 +41956TIP3 H235932 4.187 3.033 3.002 1.3479 -1.7565 -0.0775 +41957TIP3 OH235933 6.431 7.744 18.806 0.1467 0.0461 0.2054 +41957TIP3 H135934 6.449 7.696 18.726 -0.8250 1.4254 -0.8861 +41957TIP3 H235935 6.500 7.810 18.810 0.3814 -0.2218 0.6966 +41958TIP3 OH235936 8.091 3.109 1.622 0.2164 -0.4210 0.3937 +41958TIP3 H135937 8.120 3.143 1.707 2.8115 -2.8625 0.6715 +41958TIP3 H235938 8.044 3.028 1.644 -1.3451 0.2225 -0.4358 +41959TIP3 OH235939 9.918 11.524 3.242 -0.0292 -0.0509 0.3155 +41959TIP3 H135940 9.932 11.480 3.326 0.2257 -2.0789 -0.7415 +41959TIP3 H235941 9.995 11.581 3.232 -0.3894 0.7271 1.7313 +41960TIP3 OH235942 2.734 4.745 21.940 -0.2113 -0.3357 -0.0927 +41960TIP3 H135943 2.805 4.785 21.990 0.6856 -0.1926 -1.4307 +41960TIP3 H235944 2.654 4.786 21.976 0.3166 -0.7020 1.6199 +41961TIP3 OH235945 6.021 2.297 20.362 -0.4239 -0.1922 -0.3230 +41961TIP3 H135946 6.072 2.362 20.411 -1.6836 1.6931 -1.3847 +41961TIP3 H235947 6.087 2.246 20.315 0.5695 1.4894 -0.8423 +41962TIP3 OH235948 4.182 8.618 20.716 0.2275 0.2413 0.1292 +41962TIP3 H135949 4.095 8.656 20.710 -0.0959 -0.6106 -0.8353 +41962TIP3 H235950 4.227 8.672 20.781 -1.4099 -0.0865 1.6207 +41963TIP3 OH235951 8.439 10.529 21.170 -0.1835 -0.2075 -0.3780 +41963TIP3 H135952 8.438 10.481 21.252 -0.7599 0.3228 -0.0695 +41963TIP3 H235953 8.425 10.620 21.194 0.7611 0.1096 -0.9743 +41964TIP3 OH235954 5.254 6.837 21.102 0.2875 -0.3327 -0.0768 +41964TIP3 H135955 5.229 6.816 21.192 1.6841 -1.9999 -0.0344 +41964TIP3 H235956 5.345 6.865 21.109 -0.0904 1.1488 -0.7919 +41965TIP3 OH235957 5.846 9.281 0.641 -0.6154 -0.6649 0.0296 +41965TIP3 H135958 5.795 9.201 0.649 1.7953 -2.4764 -1.3708 +41965TIP3 H235959 5.809 9.326 0.565 -1.8435 -0.4728 0.7012 +41966TIP3 OH235960 1.516 1.624 19.304 -0.1654 -0.5981 0.0259 +41966TIP3 H135961 1.598 1.580 19.327 -0.4367 -1.8751 -1.2654 +41966TIP3 H235962 1.513 1.701 19.360 2.4211 0.0355 -0.5622 +41967TIP3 OH235963 3.441 2.657 2.864 0.4043 -0.3617 -0.3693 +41967TIP3 H135964 3.430 2.649 2.959 -0.3749 0.3590 -0.3833 +41967TIP3 H235965 3.392 2.584 2.828 -1.3043 0.6796 -0.2797 +41968TIP3 OH235966 6.495 1.439 3.118 -0.0905 0.3629 0.2426 +41968TIP3 H135967 6.472 1.347 3.104 -0.7914 0.5668 -0.0100 +41968TIP3 H235968 6.587 1.445 3.093 -0.7568 0.3157 -2.5753 +41969TIP3 OH235969 7.011 2.537 0.627 -0.2469 0.2542 -0.1052 +41969TIP3 H135970 7.029 2.520 0.719 2.1410 -0.9714 -0.7261 +41969TIP3 H235971 7.061 2.616 0.607 -1.3729 0.9633 -0.2002 +41970TIP3 OH235972 10.965 3.823 1.243 -0.0298 0.6517 0.6218 +41970TIP3 H135973 10.884 3.867 1.219 0.1562 0.2274 -0.8759 +41970TIP3 H235974 11.027 3.845 1.173 0.2813 -1.3258 0.2030 +41971TIP3 OH235975 4.474 5.757 3.358 -0.0172 0.2949 0.2295 +41971TIP3 H135976 4.494 5.664 3.367 0.3857 0.3347 -0.2046 +41971TIP3 H235977 4.546 5.802 3.400 -0.7658 0.4083 1.4309 +41972TIP3 OH235978 3.257 6.998 21.266 0.1622 -0.0424 -0.0799 +41972TIP3 H135979 3.173 7.004 21.312 1.1272 0.0398 1.7352 +41972TIP3 H235980 3.294 7.087 21.272 0.7341 -0.2707 -0.1788 +41973TIP3 OH235981 1.818 4.994 20.121 0.6306 0.5295 -1.2945 +41973TIP3 H135982 1.862 4.915 20.153 -0.7918 -0.0298 -0.6137 +41973TIP3 H235983 1.787 5.037 20.201 0.7583 1.4043 -1.7088 +41974TIP3 OH235984 1.043 6.847 -0.025 0.4463 0.2533 -0.5281 +41974TIP3 H135985 1.023 6.814 0.063 -0.2351 -1.3948 -1.2617 +41974TIP3 H235986 1.041 6.942 -0.016 -0.2663 0.1151 1.0941 +41975TIP3 OH235987 3.620 6.626 0.332 -0.0424 0.2754 0.4450 +41975TIP3 H135988 3.573 6.553 0.290 -1.0826 1.4478 -0.5368 +41975TIP3 H235989 3.621 6.694 0.265 2.7058 0.4887 0.6033 +41976TIP3 OH235990 7.781 1.848 20.741 -0.2517 -0.1784 -0.4733 +41976TIP3 H135991 7.740 1.767 20.711 0.2295 -1.4422 2.0525 +41976TIP3 H235992 7.869 1.821 20.768 0.1940 1.3492 -0.3320 +41977TIP3 OH235993 11.143 1.067 20.196 0.1556 0.6682 -0.3588 +41977TIP3 H135994 11.235 1.061 20.172 0.1872 0.5171 -0.2013 +41977TIP3 H235995 11.102 1.112 20.122 -0.0318 -1.2247 -1.4803 +41978TIP3 OH235996 7.838 5.519 19.066 -0.5872 -0.1940 -0.4409 +41978TIP3 H135997 7.831 5.580 19.139 -1.8789 -0.9310 0.0933 +41978TIP3 H235998 7.779 5.447 19.089 2.3525 -2.7120 -0.0250 +41979TIP3 OH235999 9.938 5.209 20.575 0.2199 0.5601 0.0796 +41979TIP3 H136000 9.867 5.152 20.547 -0.6791 1.3669 0.6734 +41979TIP3 H236001 9.948 5.273 20.504 1.3647 -0.4201 -0.6790 +41980TIP3 OH236002 4.832 2.065 20.753 0.4334 -0.7849 0.5783 +41980TIP3 H136003 4.828 2.040 20.846 0.5054 -2.4700 0.1686 +41980TIP3 H236004 4.900 2.008 20.717 -0.5266 -1.0959 -0.7834 +41981TIP3 OH236005 5.973 5.821 18.748 -0.3128 -0.2281 0.0632 +41981TIP3 H136006 6.003 5.912 18.744 -0.4408 -0.0926 1.6258 +41981TIP3 H236007 5.885 5.824 18.712 -1.4571 0.8378 2.7353 +41982TIP3 OH236008 3.160 2.500 22.377 0.9208 -0.3784 -0.7924 +41982TIP3 H136009 3.120 2.469 22.458 0.6599 0.2093 -0.6882 +41982TIP3 H236010 3.157 2.425 22.318 -0.9134 -0.1866 -0.9958 +41983TIP3 OH236011 4.376 0.472 1.675 -0.0819 -0.1427 0.0690 +41983TIP3 H136012 4.458 0.514 1.701 0.3330 -1.9503 1.9086 +41983TIP3 H236013 4.309 0.538 1.694 0.6736 0.2779 1.4044 +41984TIP3 OH236014 10.277 9.942 19.826 -0.0746 0.0119 0.1386 +41984TIP3 H136015 10.253 9.862 19.874 1.2219 -0.2221 0.4260 +41984TIP3 H236016 10.331 9.991 19.888 0.4791 0.3567 -0.6118 +41985TIP3 OH236017 1.179 10.105 0.294 0.4873 0.0788 -0.5398 +41985TIP3 H136018 1.196 10.065 0.379 0.6121 2.8701 0.8789 +41985TIP3 H236019 1.132 10.186 0.315 0.0136 0.5782 -3.1830 +41986TIP3 OH236020 2.589 9.705 20.594 -0.4897 -0.1296 -0.2346 +41986TIP3 H136021 2.678 9.727 20.566 -0.4331 -1.7560 -1.4822 +41986TIP3 H236022 2.573 9.762 20.670 1.4642 0.4488 -0.2002 +41987TIP3 OH236023 7.482 7.189 19.869 0.1459 -0.0386 -0.6895 +41987TIP3 H136024 7.515 7.115 19.818 1.9885 -1.4393 2.2396 +41987TIP3 H236025 7.524 7.266 19.829 0.3657 -0.8599 -2.1223 +41988TIP3 OH236026 1.065 9.097 3.063 0.6573 -0.4507 0.2734 +41988TIP3 H136027 1.058 9.138 2.977 1.2960 1.2207 0.9660 +41988TIP3 H236028 1.127 9.025 3.051 -1.5665 -2.2152 -1.2976 +41989TIP3 OH236029 9.146 10.891 0.136 0.3375 0.3928 0.4911 +41989TIP3 H136030 9.074 10.903 0.198 -0.6055 1.8489 -0.8165 +41989TIP3 H236031 9.225 10.886 0.191 -0.6549 -0.4919 1.9105 +41990TIP3 OH236032 0.888 10.810 20.217 -0.3827 -0.5722 -0.8671 +41990TIP3 H136033 0.826 10.744 20.248 -0.3908 -0.9050 -1.5851 +41990TIP3 H236034 0.969 10.762 20.204 0.1833 -0.0499 0.5234 +41991TIP3 OH236035 3.375 1.756 20.948 0.2298 0.1650 0.1470 +41991TIP3 H136036 3.405 1.810 20.875 0.8464 -0.8128 -0.3470 +41991TIP3 H236037 3.280 1.755 20.939 0.1991 1.2425 0.2309 +41992TIP3 OH236038 10.800 11.377 1.293 0.6763 -0.9162 0.0482 +41992TIP3 H136039 10.870 11.435 1.261 -0.4552 1.2434 1.2165 +41992TIP3 H236040 10.836 11.339 1.373 0.4604 0.4708 0.8481 +41993TIP3 OH236041 2.525 5.904 19.665 -0.5672 0.4069 -0.3053 +41993TIP3 H136042 2.515 5.818 19.704 -0.2197 -0.3035 -1.7240 +41993TIP3 H236043 2.592 5.947 19.718 0.6172 -0.9053 -0.6981 +41994TIP3 OH236044 9.896 5.949 1.140 0.0147 -0.1577 0.2547 +41994TIP3 H136045 9.922 5.960 1.049 0.0288 -2.3453 -0.0604 +41994TIP3 H236046 9.949 5.876 1.172 -2.3159 -1.6746 0.9688 +41995TIP3 OH236047 2.831 0.838 0.156 1.0696 0.0477 -0.1748 +41995TIP3 H136048 2.823 0.749 0.123 0.7041 -0.3255 0.9033 +41995TIP3 H236049 2.890 0.832 0.230 1.4449 0.7953 -0.3969 +41996TIP3 OH236050 3.260 7.109 0.101 -0.2758 0.6129 -0.3030 +41996TIP3 H136051 3.346 7.117 0.060 -0.5568 1.2740 -0.8053 +41996TIP3 H236052 3.200 7.097 0.027 -0.7474 1.4321 -0.0725 +41997TIP3 OH236053 1.407 9.634 19.233 0.1541 0.3697 0.4094 +41997TIP3 H136054 1.440 9.654 19.320 -1.8798 -1.1799 1.6407 +41997TIP3 H236055 1.476 9.582 19.192 2.2326 3.2167 0.0073 +41998TIP3 OH236056 9.358 9.055 21.086 -0.2964 -0.1655 -0.1002 +41998TIP3 H136057 9.309 9.027 21.163 0.9220 -0.7822 0.4720 +41998TIP3 H236058 9.412 8.980 21.062 -0.3374 0.1641 -1.3025 +41999TIP3 OH236059 3.214 11.367 18.500 -0.2264 -0.1620 -0.8207 +41999TIP3 H136060 3.237 11.377 18.408 -0.0867 0.7710 -0.6960 +41999TIP3 H236061 3.141 11.306 18.501 -0.0564 -0.3722 -1.5302 +42000TIP3 OH236062 8.426 4.977 20.848 0.1157 0.2338 -0.0318 +42000TIP3 H136063 8.396 4.887 20.861 -1.6045 0.5906 -1.1619 +42000TIP3 H236064 8.442 5.009 20.937 0.6830 -1.1399 0.3965 +42001TIP3 OH236065 3.091 10.997 0.047 -0.2740 -0.9878 0.1031 +42001TIP3 H136066 3.104 10.934 0.118 1.5631 0.2402 0.9265 +42001TIP3 H236067 2.999 11.024 0.056 -0.3944 -1.7086 1.2808 +42002TIP3 OH236068 1.476 10.716 21.141 -0.2027 0.3118 -0.3063 +42002TIP3 H136069 1.446 10.805 21.120 -0.4459 0.7061 1.4834 +42002TIP3 H236070 1.554 10.729 21.195 0.1463 -0.5942 -0.5736 +42003TIP3 OH236071 4.523 11.378 0.212 0.4550 -0.0805 0.7482 +42003TIP3 H136072 4.501 11.306 0.271 -0.0474 -0.1002 0.5413 +42003TIP3 H236073 4.531 11.337 0.126 -2.1760 0.4414 0.1949 +42004TIP3 OH236074 10.927 0.673 21.330 -0.6014 -0.0296 0.4847 +42004TIP3 H136075 10.960 0.668 21.240 -2.0667 2.3092 -0.2761 +42004TIP3 H236076 11.006 0.669 21.385 0.4606 -0.0095 -0.9844 +42005TIP3 OH236077 9.365 1.787 18.998 0.0020 -0.1253 -0.0237 +42005TIP3 H136078 9.385 1.721 18.932 -0.1004 -0.6020 0.4148 +42005TIP3 H236079 9.310 1.742 19.061 3.9387 -1.2312 3.0403 +42006TIP3 OH236080 5.317 7.845 20.489 0.9281 0.1416 0.6200 +42006TIP3 H136081 5.299 7.836 20.583 -1.3696 -2.1055 0.0728 +42006TIP3 H236082 5.380 7.777 20.470 1.6570 0.8196 0.5540 +42007TIP3 OH236083 6.277 10.963 22.045 0.3141 -0.2613 -0.0228 +42007TIP3 H136084 6.204 11.021 22.026 1.0677 0.3125 -1.3231 +42007TIP3 H236085 6.275 10.898 21.975 -0.2476 -1.5697 1.1654 +42008TIP3 OH236086 1.120 5.336 19.932 0.5489 -0.0745 -0.1825 +42008TIP3 H136087 1.134 5.333 19.837 -0.2434 1.7798 -0.4180 +42008TIP3 H236088 1.190 5.393 19.965 0.1343 0.2500 0.1607 +42009TIP3 OH236089 1.853 3.305 0.420 0.5043 -0.0587 0.1545 +42009TIP3 H136090 1.846 3.291 0.326 0.1234 -2.0591 0.4439 +42009TIP3 H236091 1.948 3.307 0.436 0.6051 1.8116 -0.4260 +42010TIP3 OH236092 7.274 5.796 3.372 -0.0161 0.0014 0.4202 +42010TIP3 H136093 7.361 5.821 3.341 -0.6030 0.7625 -0.6849 +42010TIP3 H236094 7.236 5.877 3.405 -0.8234 -0.0290 -0.4098 +42011TIP3 OH236095 8.521 10.011 18.560 -0.6527 -0.1269 0.1327 +42011TIP3 H136096 8.607 10.020 18.601 -0.7922 -1.1320 0.6858 +42011TIP3 H236097 8.510 10.091 18.509 0.3713 0.2640 0.4975 +42012TIP3 OH236098 4.315 1.371 0.548 -0.4133 -0.0825 -0.2755 +42012TIP3 H136099 4.311 1.432 0.621 -1.3509 0.4772 -0.7675 +42012TIP3 H236100 4.256 1.299 0.573 -0.6371 0.0488 -0.4192 +42013TIP3 OH236101 7.304 11.140 2.614 0.8446 -0.4727 0.5499 +42013TIP3 H136102 7.231 11.111 2.560 0.8938 0.6067 -0.1163 +42013TIP3 H236103 7.340 11.059 2.652 -0.1970 -1.0802 0.2632 +42014TIP3 OH236104 8.456 2.475 21.218 0.0197 -0.5925 0.1170 +42014TIP3 H136105 8.369 2.436 21.216 0.7769 -2.3724 -1.9272 +42014TIP3 H236106 8.506 2.419 21.276 0.1600 -0.3924 0.1910 +42015TIP3 OH236107 5.693 5.347 2.919 -0.2894 0.1044 -0.2419 +42015TIP3 H136108 5.675 5.377 3.008 -2.5895 -1.7373 0.0201 +42015TIP3 H236109 5.784 5.317 2.922 -0.0852 0.7722 1.2661 +42016TIP3 OH236110 3.301 5.388 2.325 0.1117 0.1538 -0.4309 +42016TIP3 H136111 3.371 5.371 2.388 -0.0518 -1.8848 -0.7111 +42016TIP3 H236112 3.312 5.480 2.301 1.0837 0.5794 1.4487 +42017TIP3 OH236113 11.584 7.414 21.211 -0.2827 0.0680 0.2328 +42017TIP3 H136114 11.632 7.450 21.286 0.6647 1.9156 -1.1772 +42017TIP3 H236115 11.497 7.394 21.247 0.1487 0.8469 1.8476 +42018TIP3 OH236116 1.270 5.075 2.805 0.3976 -0.0190 -0.4161 +42018TIP3 H136117 1.328 5.016 2.757 -0.7545 -1.6401 0.1035 +42018TIP3 H236118 1.312 5.086 2.891 1.0744 0.6976 -0.8197 +42019TIP3 OH236119 4.223 2.411 3.100 0.1785 -0.1825 -0.0391 +42019TIP3 H136120 4.168 2.341 3.066 1.6808 -1.2628 -0.3325 +42019TIP3 H236121 4.191 2.426 3.189 -1.7039 0.4532 -0.7890 +42020TIP3 OH236122 3.325 1.680 19.857 -0.5142 -0.1534 -0.4478 +42020TIP3 H136123 3.386 1.742 19.818 -1.0627 0.2895 -0.6125 +42020TIP3 H236124 3.353 1.594 19.824 -0.5336 0.1388 -1.2383 +42021TIP3 OH236125 1.370 1.639 2.185 0.0074 0.1217 0.1005 +42021TIP3 H136126 1.342 1.582 2.257 -0.5756 -1.5147 -1.3470 +42021TIP3 H236127 1.461 1.612 2.167 0.3366 0.9009 0.5504 +42022TIP3 OH236128 8.631 0.609 0.073 -0.1627 0.2670 0.0110 +42022TIP3 H136129 8.668 0.536 0.122 -0.5297 -0.2729 -0.5081 +42022TIP3 H236130 8.618 0.677 0.139 1.5532 0.4193 0.2524 +42023TIP3 OH236131 6.990 3.383 21.910 0.4515 0.3810 -0.6665 +42023TIP3 H136132 7.037 3.457 21.947 1.4436 0.6674 -2.4037 +42023TIP3 H236133 6.901 3.392 21.944 1.1079 1.0024 1.0077 +42024TIP3 OH236134 6.588 0.364 1.724 -0.0360 -0.3076 -0.7316 +42024TIP3 H136135 6.588 0.335 1.816 -0.7180 -1.1176 -0.9740 +42024TIP3 H236136 6.591 0.283 1.673 2.4979 0.1753 -1.4519 +42025TIP3 OH236137 9.873 6.581 21.907 -0.2025 -0.1554 0.5231 +42025TIP3 H136138 9.833 6.577 21.993 2.1017 -0.1810 1.6742 +42025TIP3 H236139 9.964 6.556 21.921 0.3677 0.2596 -1.8501 +42026TIP3 OH236140 7.871 10.630 3.636 -0.3027 -0.2279 0.2868 +42026TIP3 H136141 7.954 10.664 3.603 -1.6667 2.0713 -1.0690 +42026TIP3 H236142 7.887 10.609 3.728 2.2066 -1.6184 -0.3808 +42027TIP3 OH236143 1.332 8.460 19.615 0.3279 0.2315 -0.0250 +42027TIP3 H136144 1.335 8.540 19.562 -0.4129 0.9184 0.9416 +42027TIP3 H236145 1.419 8.455 19.654 -0.5452 2.3960 2.4712 +42028TIP3 OH236146 11.438 6.230 19.388 0.2238 0.5431 0.5368 +42028TIP3 H136147 11.451 6.323 19.405 2.8766 -0.1773 3.3897 +42028TIP3 H236148 11.512 6.204 19.333 0.4373 -0.1655 1.1385 +42029TIP3 OH236149 3.391 0.564 22.385 0.1816 -0.1202 -0.0297 +42029TIP3 H136150 3.303 0.530 22.369 -0.1122 0.6632 -0.0927 +42029TIP3 H236151 3.395 0.646 22.336 0.6936 0.2253 0.5767 +42030TIP3 OH236152 6.368 10.629 0.717 -0.3629 -0.7495 0.1672 +42030TIP3 H136153 6.391 10.604 0.627 -2.1082 -1.9357 -0.0007 +42030TIP3 H236154 6.344 10.721 0.710 -0.8220 -0.9156 -0.6806 +42031TIP3 OH236155 5.483 0.790 1.438 0.0397 -0.4157 0.1011 +42031TIP3 H136156 5.424 0.714 1.432 0.6254 -0.8280 -0.5837 +42031TIP3 H236157 5.478 0.831 1.352 0.7211 -0.4365 0.0470 +42032TIP3 OH236158 9.834 3.486 21.790 0.1375 -0.3508 0.8882 +42032TIP3 H136159 9.836 3.435 21.871 0.3334 -1.4843 0.2025 +42032TIP3 H236160 9.758 3.543 21.799 -0.7321 -1.5251 1.2616 +42033TIP3 OH236161 9.930 9.255 0.419 0.2280 0.0551 0.7364 +42033TIP3 H136162 10.021 9.254 0.446 0.7785 1.3704 -0.8986 +42033TIP3 H236163 9.887 9.191 0.476 2.3104 -1.2118 0.9772 +42034TIP3 OH236164 4.004 2.492 21.987 0.4470 -0.4430 0.2481 +42034TIP3 H136165 4.062 2.490 21.911 -0.1850 -1.2364 -0.2290 +42034TIP3 H236166 3.939 2.424 21.970 -0.5539 0.3372 0.8308 +42035TIP3 OH236167 6.219 5.324 21.053 -0.7385 -0.8248 0.7444 +42035TIP3 H136168 6.303 5.296 21.091 -0.8175 -0.7209 0.9972 +42035TIP3 H236169 6.218 5.284 20.966 0.3118 0.4792 0.0915 +42036TIP3 OH236170 10.034 3.162 19.732 0.5443 -0.3270 0.4496 +42036TIP3 H136171 10.045 3.069 19.751 -1.1971 -0.5403 0.5951 +42036TIP3 H236172 10.084 3.176 19.651 -0.7869 -1.8587 -0.7001 +42037TIP3 OH236173 1.671 7.730 0.936 0.1928 -0.0664 0.4890 +42037TIP3 H136174 1.688 7.808 0.989 -0.4834 0.8509 -0.5889 +42037TIP3 H236175 1.586 7.748 0.895 1.1854 -0.2611 -1.7405 +42038TIP3 OH236176 3.483 5.815 21.469 -0.4082 -0.0678 -0.9452 +42038TIP3 H136177 3.576 5.834 21.470 -0.5767 0.7841 -0.8411 +42038TIP3 H236178 3.441 5.894 21.503 -1.2376 -0.0594 -1.9227 +42039TIP3 OH236179 8.066 3.114 0.531 -0.4741 -0.4846 -0.0502 +42039TIP3 H136180 7.997 3.105 0.465 -0.1689 1.1148 -0.6205 +42039TIP3 H236181 8.148 3.114 0.481 -0.2658 1.3509 0.2364 +42040TIP3 OH236182 2.867 6.373 3.492 -0.3234 0.1883 -0.4768 +42040TIP3 H136183 2.792 6.359 3.434 -1.3440 -0.6194 0.9966 +42040TIP3 H236184 2.902 6.285 3.507 -0.4885 0.3094 0.6688 +42041TIP3 OH236185 9.747 0.927 0.598 0.6696 0.5053 -0.4669 +42041TIP3 H136186 9.708 0.845 0.568 -1.1723 1.1365 0.1017 +42041TIP3 H236187 9.836 0.903 0.625 -0.0540 -1.4329 0.3305 +42042TIP3 OH236188 7.000 9.179 1.011 0.0843 -0.2259 0.0517 +42042TIP3 H136189 6.916 9.135 1.027 0.8614 -1.9939 -0.4564 +42042TIP3 H236190 7.000 9.253 1.071 -1.6547 -0.4493 0.3725 +42043TIP3 OH236191 9.041 4.910 18.825 0.0477 -0.1394 0.1644 +42043TIP3 H136192 8.969 4.854 18.794 -0.8026 1.6093 -1.2161 +42043TIP3 H236193 9.023 4.995 18.786 1.2410 1.1512 2.2727 +42044TIP3 OH236194 2.384 8.943 2.338 0.7077 -0.2437 0.0630 +42044TIP3 H136195 2.405 9.033 2.362 1.6670 -0.7896 1.3757 +42044TIP3 H236196 2.416 8.934 2.249 -0.2795 0.9893 -0.4437 +42045TIP3 OH236197 0.437 5.596 20.025 -0.3110 0.1756 0.5679 +42045TIP3 H136198 0.386 5.517 20.044 2.3371 -1.8828 -0.1738 +42045TIP3 H236199 0.528 5.570 20.043 0.7680 2.7383 -0.6927 +42046TIP3 OH236200 9.501 1.896 2.846 0.5326 -0.3257 0.5971 +42046TIP3 H136201 9.442 1.966 2.816 -0.5283 -1.7066 -0.7249 +42046TIP3 H236202 9.563 1.885 2.774 0.2513 -1.1796 0.4696 +42047TIP3 OH236203 2.850 3.888 2.776 -0.0904 -0.4624 -0.3571 +42047TIP3 H136204 2.893 3.803 2.786 -0.0538 -0.4332 -0.2720 +42047TIP3 H236205 2.784 3.874 2.707 -1.0794 -0.9327 0.6627 +42048TIP3 OH236206 3.056 7.813 18.522 0.2070 0.4402 0.0112 +42048TIP3 H136207 2.969 7.790 18.555 0.5525 0.1725 0.7548 +42048TIP3 H236208 3.106 7.835 18.601 0.8624 0.4324 -0.3972 +42049TIP3 OH236209 3.008 3.642 19.348 -0.7883 0.4905 0.5076 +42049TIP3 H136210 3.034 3.562 19.394 0.1888 0.5171 0.0123 +42049TIP3 H236211 2.985 3.703 19.419 -1.2165 -0.0988 0.8939 +42050TIP3 OH236212 9.806 10.681 22.083 -0.2965 -0.6041 -0.2520 +42050TIP3 H136213 9.792 10.600 22.034 -1.9380 -1.0520 0.8579 +42050TIP3 H236214 9.721 10.700 22.123 0.4219 0.9010 0.6739 +42051TIP3 OH236215 10.721 0.745 19.090 -0.2081 0.7291 -0.0242 +42051TIP3 H136216 10.683 0.774 19.007 -1.2500 -0.6479 -0.0632 +42051TIP3 H236217 10.811 0.721 19.067 -0.2698 1.0416 -0.6104 +42052TIP3 OH236218 3.646 10.824 19.185 0.4548 0.2169 0.5984 +42052TIP3 H136219 3.695 10.754 19.142 -0.0057 0.5194 -0.4614 +42052TIP3 H236220 3.706 10.898 19.187 1.7997 -0.8047 3.8383 +42053TIP3 OH236221 2.140 7.092 1.310 -0.1180 -0.2503 -0.0295 +42053TIP3 H136222 2.144 7.181 1.345 -0.0622 -0.5148 0.6683 +42053TIP3 H236223 2.229 7.058 1.320 -0.6992 -1.3086 2.2986 +42054TIP3 OH236224 4.600 0.613 0.294 -0.5615 -0.1723 -0.4733 +42054TIP3 H136225 4.561 0.642 0.212 0.1078 -0.7687 -1.0176 +42054TIP3 H236226 4.674 0.559 0.268 -0.3030 -0.3324 0.5272 +42055TIP3 OH236227 6.448 4.651 21.728 -0.1412 0.4572 0.1479 +42055TIP3 H136228 6.514 4.676 21.662 0.9016 -0.7597 0.6950 +42055TIP3 H236229 6.427 4.733 21.773 0.9828 0.8751 -0.0624 +42056TIP3 OH236230 1.481 8.292 21.256 0.1302 -0.1022 0.2342 +42056TIP3 H136231 1.464 8.323 21.167 2.1051 -1.9467 -0.8942 +42056TIP3 H236232 1.414 8.226 21.271 1.2839 -1.6372 -0.9933 +42057TIP3 OH236233 4.051 2.973 0.392 -0.0054 0.1286 0.0775 +42057TIP3 H136234 4.016 3.058 0.417 0.2133 0.4746 -0.7506 +42057TIP3 H236235 4.057 2.976 0.297 0.3218 -0.6924 0.0573 +42058TIP3 OH236236 8.708 10.796 20.471 0.2769 0.1231 -0.4597 +42058TIP3 H136237 8.619 10.812 20.504 -0.2564 0.6880 -2.0305 +42058TIP3 H236238 8.695 10.735 20.398 1.3404 -0.7631 0.0721 +42059TIP3 OH236239 5.547 8.665 0.231 -0.5589 -0.7179 0.2535 +42059TIP3 H136240 5.488 8.593 0.211 -1.6714 -0.6457 2.8573 +42059TIP3 H236241 5.489 8.737 0.255 0.4783 -0.6390 2.9272 +42060TIP3 OH236242 4.753 1.945 18.837 -0.4258 -0.1905 -0.1461 +42060TIP3 H136243 4.724 2.030 18.803 -3.3388 -1.0931 -0.1834 +42060TIP3 H236244 4.682 1.885 18.815 0.6323 -2.2231 1.6412 +42061TIP3 OH236245 7.364 3.137 19.792 -0.8563 0.2026 0.6563 +42061TIP3 H136246 7.358 3.042 19.804 0.0447 -0.0533 -0.7135 +42061TIP3 H236247 7.306 3.173 19.859 -0.6175 -1.2752 1.7184 +42062TIP3 OH236248 7.448 4.986 1.040 -0.6656 0.2465 -0.0325 +42062TIP3 H136249 7.420 4.900 1.008 0.8976 0.2234 -1.4338 +42062TIP3 H236250 7.449 4.976 1.136 -0.0134 -1.4639 -0.1790 +42063TIP3 OH236251 4.639 6.534 20.254 0.1489 -0.3476 0.1951 +42063TIP3 H136252 4.587 6.475 20.308 1.3065 -0.5979 1.0777 +42063TIP3 H236253 4.634 6.618 20.299 -0.1635 -0.1673 -0.1730 +42064TIP3 OH236254 3.237 0.968 20.274 -0.7881 -0.2024 0.6788 +42064TIP3 H136255 3.238 0.930 20.186 -0.3483 0.6997 0.2805 +42064TIP3 H236256 3.222 1.061 20.260 1.2905 0.3083 1.4061 +42065TIP3 OH236257 8.085 7.795 3.176 -0.0550 0.1086 0.3993 +42065TIP3 H136258 8.007 7.796 3.231 0.9830 -1.0480 1.9964 +42065TIP3 H236259 8.140 7.727 3.214 0.6176 -0.9830 -2.2891 +42066TIP3 OH236260 8.394 0.576 2.749 0.1946 0.0204 -0.2870 +42066TIP3 H136261 8.403 0.595 2.843 0.2502 2.6924 -0.7510 +42066TIP3 H236262 8.348 0.652 2.714 -2.7694 -2.3096 -1.9608 +42067TIP3 OH236263 8.994 11.438 22.413 0.5560 0.1760 -0.3662 +42067TIP3 H136264 9.063 11.435 22.347 1.4080 0.0957 0.5018 +42067TIP3 H236265 8.965 11.530 22.414 1.0330 0.3269 -0.3650 +42068TIP3 OH236266 1.533 10.102 19.187 0.0796 -0.0953 0.6870 +42068TIP3 H136267 1.572 10.019 19.214 0.3839 0.1593 1.0524 +42068TIP3 H236268 1.441 10.081 19.170 0.5809 -0.9144 -1.1888 +42069TIP3 OH236269 7.839 9.445 21.629 -0.3468 -0.0779 0.4638 +42069TIP3 H136270 7.797 9.520 21.670 -1.6480 -0.9932 0.8607 +42069TIP3 H236271 7.771 9.378 21.625 0.9737 -1.5067 0.8283 +42070TIP3 OH236272 2.687 4.562 3.447 0.5769 -0.6407 -0.2588 +42070TIP3 H136273 2.618 4.590 3.387 0.0763 0.6122 0.8246 +42070TIP3 H236274 2.674 4.617 3.525 0.9231 -2.4746 1.1594 +42071TIP3 OH236275 5.339 5.694 22.255 0.0941 -0.3952 -0.3083 +42071TIP3 H136276 5.342 5.609 22.299 0.2611 0.4664 1.4127 +42071TIP3 H236277 5.426 5.730 22.267 -0.5049 0.8038 0.6319 +42072TIP3 OH236278 5.127 11.408 1.725 0.1575 -0.2870 -0.1364 +42072TIP3 H136279 5.198 11.468 1.701 0.7360 -1.7484 -2.4336 +42072TIP3 H236280 5.065 11.413 1.652 -1.2227 -0.3859 0.9915 +42073TIP3 OH236281 5.708 3.109 3.139 -0.2383 -0.2309 0.2487 +42073TIP3 H136282 5.750 3.066 3.214 -1.0135 1.6048 1.8248 +42073TIP3 H236283 5.780 3.140 3.085 0.3434 -1.3000 0.3902 +42074TIP3 OH236284 7.478 5.865 19.706 -0.0762 -0.5463 -0.0774 +42074TIP3 H136285 7.404 5.862 19.767 -0.9411 2.6260 -0.8133 +42074TIP3 H236286 7.547 5.911 19.754 0.4083 -0.9349 -0.3928 +42075TIP3 OH236287 0.476 6.604 21.531 -0.0632 -0.4662 0.1998 +42075TIP3 H136288 0.543 6.606 21.599 0.8078 -1.4438 -0.5915 +42075TIP3 H236289 0.410 6.668 21.560 1.3453 0.7454 0.8438 +42076TIP3 OH236290 2.208 6.914 20.146 -0.4815 0.0133 0.1360 +42076TIP3 H136291 2.299 6.940 20.137 -0.5388 0.3152 0.3977 +42076TIP3 H236292 2.162 6.996 20.163 -0.9591 0.0335 -1.0845 +42077TIP3 OH236293 2.623 10.305 19.519 0.0596 -0.0551 0.4334 +42077TIP3 H136294 2.629 10.225 19.467 0.6435 -0.6146 1.3464 +42077TIP3 H236295 2.652 10.374 19.459 -0.1173 -0.5622 -0.2507 +42078TIP3 OH236296 10.223 9.311 21.006 0.4143 -0.4267 -0.0277 +42078TIP3 H136297 10.155 9.350 21.061 -0.3193 0.2374 -1.3545 +42078TIP3 H236298 10.176 9.255 20.945 1.3335 -2.2130 0.8218 +42079TIP3 OH236299 8.149 9.983 0.944 -0.1539 -0.2331 -0.0640 +42079TIP3 H136300 8.242 10.001 0.950 -0.3040 0.9592 -0.9284 +42079TIP3 H236301 8.141 9.915 0.877 0.1339 -0.8657 0.5326 +42080TIP3 OH236302 10.915 7.393 18.621 0.6901 -0.3478 0.1118 +42080TIP3 H136303 10.982 7.461 18.618 -0.3625 0.9622 3.0454 +42080TIP3 H236304 10.962 7.311 18.606 2.7596 0.6221 1.0099 +42081TIP3 OH236305 9.070 4.044 1.445 -0.5580 0.1291 -0.2316 +42081TIP3 H136306 9.066 3.962 1.395 0.2013 1.1300 -2.0323 +42081TIP3 H236307 8.996 4.095 1.414 -1.0407 0.1495 0.9041 +42082TIP3 OH236308 6.000 11.519 3.775 0.2911 0.5742 0.2084 +42082TIP3 H136309 5.916 11.503 3.817 0.9379 -0.1354 1.2886 +42082TIP3 H236310 6.042 11.584 3.831 -0.2099 2.2352 -1.2815 +42083TIP3 OH236311 6.948 8.904 3.702 -0.3399 0.5406 0.1295 +42083TIP3 H136312 6.963 8.897 3.608 0.3987 1.4633 0.1685 +42083TIP3 H236313 7.030 8.874 3.742 0.2079 2.3129 0.4138 +42084TIP3 OH236314 9.211 8.539 1.512 0.0404 -0.8967 -0.3163 +42084TIP3 H136315 9.240 8.603 1.447 -2.8987 0.9230 -0.0118 +42084TIP3 H236316 9.166 8.471 1.461 1.1258 -1.5538 -0.4378 +42085TIP3 OH236317 4.504 3.419 20.201 -0.0908 -0.6667 -0.4006 +42085TIP3 H136318 4.434 3.394 20.140 0.0460 -1.0754 -0.3907 +42085TIP3 H236319 4.515 3.344 20.258 -1.0490 0.1586 0.9226 +42086TIP3 OH236320 1.494 1.940 21.117 0.0529 0.1012 -0.0487 +42086TIP3 H136321 1.560 2.008 21.131 -0.9253 1.2058 -0.5982 +42086TIP3 H236322 1.518 1.901 21.033 -0.3833 0.9829 -0.5922 +42087TIP3 OH236323 4.786 5.976 19.301 0.1703 -0.1473 -0.5681 +42087TIP3 H136324 4.803 6.028 19.379 -1.2444 1.3792 -1.2064 +42087TIP3 H236325 4.852 5.907 19.303 0.1451 -0.1835 1.9641 +42088TIP3 OH236326 9.929 10.148 22.007 0.3748 0.5606 0.2141 +42088TIP3 H136327 9.985 10.107 22.072 -0.4221 0.4885 0.8692 +42088TIP3 H236328 9.945 10.098 21.927 0.2203 -0.3368 0.7298 +42089TIP3 OH236329 7.426 6.188 21.547 0.3862 -0.7674 -0.2170 +42089TIP3 H136330 7.429 6.189 21.643 -1.1788 0.0348 -0.1404 +42089TIP3 H236331 7.420 6.280 21.523 -1.5719 -1.0399 -0.9491 +42090TIP3 OH236332 4.910 4.628 3.657 -0.0174 -0.4547 -0.2376 +42090TIP3 H136333 4.861 4.551 3.687 0.1867 0.1056 1.6747 +42090TIP3 H236334 4.845 4.698 3.653 0.6778 0.6710 3.7528 +42091TIP3 OH236335 0.718 11.560 3.012 0.0250 0.1678 0.3547 +42091TIP3 H136336 0.659 11.493 2.978 1.8250 -0.7450 -1.1586 +42091TIP3 H236337 0.752 11.523 3.093 0.0153 -0.1853 0.2011 +42092TIP3 OH236338 1.186 5.132 1.070 -0.0294 -0.0836 0.4542 +42092TIP3 H136339 1.162 5.092 0.986 -1.5265 1.3051 0.1545 +42092TIP3 H236340 1.109 5.120 1.125 -0.1189 1.3898 0.6944 +42093TIP3 OH236341 7.344 10.738 21.563 0.0961 -0.6160 0.5651 +42093TIP3 H136342 7.272 10.687 21.528 1.2272 -1.6741 -0.3202 +42093TIP3 H236343 7.396 10.675 21.614 1.6595 -0.4727 -0.7625 +42094TIP3 OH236344 9.815 1.614 1.302 -0.0606 -0.3534 0.2747 +42094TIP3 H136345 9.770 1.597 1.219 -1.7727 -1.8200 1.4162 +42094TIP3 H236346 9.758 1.675 1.348 -0.1003 -1.0224 1.1291 +42095TIP3 OH236347 5.059 1.564 0.787 0.7205 0.0494 0.3967 +42095TIP3 H136348 5.123 1.503 0.823 0.0953 -0.6471 0.3456 +42095TIP3 H236349 4.988 1.566 0.852 0.7302 0.7192 0.3974 +42096TIP3 OH236350 10.350 7.518 20.130 -0.6597 0.6018 0.1238 +42096TIP3 H136351 10.262 7.481 20.125 0.5730 -2.4612 -1.4599 +42096TIP3 H236352 10.386 7.505 20.042 1.9045 0.2379 1.1455 +42097TIP3 OH236353 1.885 4.499 21.006 -0.5167 -0.0551 0.2304 +42097TIP3 H136354 1.905 4.493 21.099 2.4724 -2.5886 -0.4238 +42097TIP3 H236355 1.838 4.582 20.997 -1.3048 0.0825 3.9922 +42098TIP3 OH236356 8.328 1.518 20.840 -0.4044 0.0088 -0.7266 +42098TIP3 H136357 8.291 1.582 20.778 -0.7960 0.3131 -0.1809 +42098TIP3 H236358 8.423 1.531 20.833 -0.3758 -0.6737 -2.0235 +42099TIP3 OH236359 4.755 0.632 18.930 0.1131 0.4430 -0.1277 +42099TIP3 H136360 4.806 0.605 19.006 1.1082 1.0798 -0.5394 +42099TIP3 H236361 4.741 0.726 18.943 -0.7262 0.3320 -0.1633 +42100TIP3 OH236362 2.418 9.676 0.891 0.1837 -0.0533 0.3383 +42100TIP3 H136363 2.440 9.704 0.980 2.7867 -2.2580 0.5476 +42100TIP3 H236364 2.494 9.701 0.839 -0.4777 -0.4733 -0.8684 +42101TIP3 OH236365 6.266 3.637 20.870 -0.8208 0.0516 -0.0699 +42101TIP3 H136366 6.238 3.661 20.781 -1.2578 0.9364 0.3009 +42101TIP3 H236367 6.347 3.687 20.883 -0.7123 -0.1423 -0.0013 +42102TIP3 OH236368 10.668 0.715 21.405 0.0347 -0.1622 -0.4460 +42102TIP3 H136369 10.654 0.796 21.356 -0.4866 1.6974 2.5570 +42102TIP3 H236370 10.763 0.701 21.400 0.0168 0.0534 -1.8018 +42103TIP3 OH236371 3.681 6.810 4.204 0.5322 -0.0525 -0.3757 +42103TIP3 H136372 3.613 6.789 4.140 -0.4988 1.2269 0.2692 +42103TIP3 H236373 3.723 6.888 4.168 0.9430 -0.1900 -0.2040 +42104TIP3 OH236374 9.163 8.731 0.800 -0.1441 0.2507 -0.5026 +42104TIP3 H136375 9.216 8.682 0.862 -0.1704 0.4486 -0.3232 +42104TIP3 H236376 9.127 8.803 0.851 0.3734 0.8015 -0.9080 +42105TIP3 OH236377 7.831 1.646 1.199 0.8240 0.2934 -0.0614 +42105TIP3 H136378 7.787 1.563 1.181 2.1610 -0.8091 1.5600 +42105TIP3 H236379 7.895 1.656 1.128 -0.2912 0.6978 -1.0541 +42106TIP3 OH236380 9.538 9.088 20.792 1.3920 -0.5335 0.4874 +42106TIP3 H136381 9.541 9.108 20.886 1.8715 -1.4124 0.6731 +42106TIP3 H236382 9.568 9.168 20.750 3.9709 -0.9882 1.2452 +42107TIP3 OH236383 1.065 5.716 21.569 0.3745 -0.3284 0.1964 +42107TIP3 H136384 1.140 5.691 21.515 0.0288 0.4098 -0.6412 +42107TIP3 H236385 1.095 5.793 21.617 -0.2827 0.8316 -1.1930 +42108TIP3 OH236386 4.560 4.116 22.503 -0.0586 0.4876 -0.1577 +42108TIP3 H136387 4.637 4.173 22.498 -0.6899 1.3735 0.1080 +42108TIP3 H236388 4.495 4.158 22.447 -0.5424 0.0394 0.0638 +42109TIP3 OH236389 10.500 5.193 2.537 0.3752 0.1896 -0.5064 +42109TIP3 H136390 10.528 5.152 2.455 -2.2372 -1.2695 -0.7663 +42109TIP3 H236391 10.523 5.128 2.604 -0.4026 -0.0643 -0.4807 +42110TIP3 OH236392 0.124 9.442 0.362 -0.1171 -0.0819 0.5495 +42110TIP3 H136393 0.089 9.422 0.275 -0.6986 1.6700 0.3292 +42110TIP3 H236394 0.125 9.358 0.408 -0.3483 -0.9403 -0.9475 +42111TIP3 OH236395 2.219 9.938 1.869 -0.4910 0.1067 -0.3233 +42111TIP3 H136396 2.144 9.957 1.925 -2.1275 -0.9460 -2.0757 +42111TIP3 H236397 2.226 9.843 1.868 1.1216 0.1777 0.0728 +42112TIP3 OH236398 7.764 5.548 3.880 -0.0535 -0.4219 0.2100 +42112TIP3 H136399 7.707 5.473 3.899 -0.2738 -0.0148 1.2394 +42112TIP3 H236400 7.715 5.624 3.911 1.8568 -0.2216 3.2121 +42113TIP3 OH236401 9.446 0.704 0.234 0.3550 0.3713 -0.1553 +42113TIP3 H136402 9.432 0.689 0.140 0.0668 -1.4692 0.1352 +42113TIP3 H236403 9.408 0.790 0.251 2.4096 1.7610 -2.1204 +42114TIP3 OH236404 6.295 8.600 19.709 0.4572 -0.1460 0.2035 +42114TIP3 H136405 6.312 8.570 19.620 -0.1258 0.3917 -0.0989 +42114TIP3 H236406 6.302 8.696 19.703 0.1243 -0.0883 0.6660 +42115TIP3 OH236407 6.655 10.928 19.145 -0.2028 -0.0850 -0.1949 +42115TIP3 H136408 6.720 10.948 19.212 -0.2479 -0.4802 -0.0340 +42115TIP3 H236409 6.631 11.014 19.109 -0.4869 0.1765 0.5822 +42116TIP3 OH236410 0.973 5.659 18.929 -0.7325 0.2684 -0.2828 +42116TIP3 H136411 0.933 5.588 18.981 -1.4559 -0.1768 -1.3997 +42116TIP3 H236412 0.918 5.665 18.851 0.4010 0.8331 -1.0667 +42117TIP3 OH236413 1.974 5.303 1.169 0.0432 0.0986 -0.1230 +42117TIP3 H136414 1.915 5.235 1.201 0.0052 0.3724 0.3933 +42117TIP3 H236415 1.995 5.355 1.246 0.6625 0.2298 -0.3760 +42118TIP3 OH236416 5.307 6.342 0.408 0.0382 0.0058 0.1055 +42118TIP3 H136417 5.253 6.332 0.486 -0.6203 -0.9270 -0.4440 +42118TIP3 H236418 5.388 6.296 0.429 0.2407 0.5698 0.5780 +42119TIP3 OH236419 7.768 3.380 22.006 0.0750 0.0856 0.2664 +42119TIP3 H136420 7.795 3.410 22.092 -0.4265 -0.3041 0.5642 +42119TIP3 H236421 7.673 3.373 22.012 -0.0301 0.6759 -0.5180 +42120TIP3 OH236422 7.436 9.190 20.158 0.5970 0.1291 -0.2577 +42120TIP3 H136423 7.448 9.095 20.149 -0.9973 -0.1790 0.5483 +42120TIP3 H236424 7.346 9.206 20.127 0.4659 1.2216 0.6269 +42121TIP3 OH236425 6.043 4.347 21.260 -0.0734 -0.0739 -0.2687 +42121TIP3 H136426 6.036 4.401 21.339 -0.1458 -0.0986 -0.2582 +42121TIP3 H236427 5.983 4.274 21.275 0.7745 -0.6888 0.1381 +42122TIP3 OH236428 11.387 7.806 0.331 0.2508 0.1547 -0.0766 +42122TIP3 H136429 11.294 7.784 0.330 0.1520 0.5700 -0.1978 +42122TIP3 H236430 11.426 7.742 0.391 -0.1433 0.1000 0.1241 +42123TIP3 OH236431 9.034 6.633 22.257 -0.5684 0.0533 0.3303 +42123TIP3 H136432 9.041 6.552 22.307 -2.1929 -0.1439 0.3177 +42123TIP3 H236433 9.058 6.702 22.319 -2.6875 -0.1737 1.5189 +42124TIP3 OH236434 3.968 1.852 2.618 0.4344 -0.0392 -0.1991 +42124TIP3 H136435 4.048 1.828 2.665 0.2590 0.5197 0.4183 +42124TIP3 H236436 3.984 1.942 2.588 0.1504 -0.0254 -0.3150 +42125TIP3 OH236437 0.205 3.973 0.963 -0.0267 -0.7549 -0.4710 +42125TIP3 H136438 0.194 3.973 1.058 0.5726 -0.0068 -0.3899 +42125TIP3 H236439 0.193 3.881 0.937 -0.2517 -0.9543 0.3151 +42126TIP3 OH236440 5.716 6.301 2.457 0.4393 -0.2150 -0.4040 +42126TIP3 H136441 5.745 6.351 2.380 -0.7177 0.8257 -0.1915 +42126TIP3 H236442 5.692 6.368 2.521 -1.9195 -0.9866 -0.3882 +42127TIP3 OH236443 4.053 8.162 0.875 -0.5400 -0.0086 -0.4076 +42127TIP3 H136444 4.036 8.141 0.967 0.0040 -1.4802 -0.6266 +42127TIP3 H236445 4.102 8.244 0.878 0.7520 -0.7850 0.6954 +42128TIP3 OH236446 1.653 4.701 20.967 0.0805 -0.1032 0.1592 +42128TIP3 H136447 1.624 4.645 20.894 1.0612 0.3879 -0.6380 +42128TIP3 H236448 1.688 4.779 20.924 -0.5962 0.8022 1.2354 +42129TIP3 OH236449 4.916 3.787 20.395 0.5059 0.6546 0.0191 +42129TIP3 H136450 4.857 3.712 20.388 0.7332 0.2585 1.8047 +42129TIP3 H236451 4.993 3.753 20.442 0.3576 2.1157 1.4148 +42130TIP3 OH236452 9.380 10.238 21.669 0.2201 0.4021 0.3832 +42130TIP3 H136453 9.292 10.202 21.672 0.4691 -0.5098 -1.6357 +42130TIP3 H236454 9.370 10.323 21.624 0.1026 1.3589 2.1404 +42131TIP3 OH236455 6.692 1.466 0.814 0.2727 0.0126 0.1208 +42131TIP3 H136456 6.601 1.453 0.838 0.6533 -0.7151 1.2176 +42131TIP3 H236457 6.708 1.559 0.832 -0.5247 0.4191 -1.1146 +42132TIP3 OH236458 1.689 5.830 21.879 0.1503 0.2656 0.5368 +42132TIP3 H136459 1.635 5.757 21.908 0.9067 0.1959 1.9150 +42132TIP3 H236460 1.733 5.859 21.959 1.2245 1.0750 -0.3165 +42133TIP3 OH236461 2.948 8.206 1.323 -0.0780 -0.4268 -0.0607 +42133TIP3 H136462 2.983 8.166 1.402 -0.1248 -1.5766 -0.6049 +42133TIP3 H236463 2.993 8.291 1.317 0.4632 -0.6415 0.7912 +42134TIP3 OH236464 3.290 10.794 2.976 -0.0423 -0.6958 0.3046 +42134TIP3 H136465 3.306 10.846 3.055 -0.3638 -2.2001 1.4064 +42134TIP3 H236466 3.344 10.716 2.988 -0.2696 -1.0411 -0.8668 +42135TIP3 OH236467 5.960 8.866 20.238 0.1803 0.1398 0.0092 +42135TIP3 H136468 5.885 8.882 20.295 -0.1143 -0.4795 -0.1913 +42135TIP3 H236469 5.934 8.900 20.153 -0.3141 -1.0250 -0.3330 +42136TIP3 OH236470 2.933 5.603 21.221 0.1084 0.3087 0.2405 +42136TIP3 H136471 2.879 5.556 21.285 -0.1198 -0.4577 -0.4839 +42136TIP3 H236472 2.980 5.668 21.272 -0.0522 -0.2951 1.1938 +42137TIP3 OH236473 1.119 1.308 19.063 -0.0927 0.4232 0.3676 +42137TIP3 H136474 1.066 1.255 19.004 -0.3871 1.4402 -0.2909 +42137TIP3 H236475 1.089 1.282 19.151 0.6280 -1.3863 0.1263 +42138TIP3 OH236476 8.292 10.326 19.870 0.4794 -0.1119 0.4363 +42138TIP3 H136477 8.359 10.377 19.916 1.0114 -0.5900 0.2077 +42138TIP3 H236478 8.332 10.305 19.786 -0.6534 1.1067 -0.4382 +42139TIP3 OH236479 7.572 7.859 2.468 -0.0241 1.2246 0.3423 +42139TIP3 H136480 7.602 7.943 2.502 2.6841 0.0931 1.0527 +42139TIP3 H236481 7.603 7.795 2.532 -1.1038 -0.4075 -0.7005 +42140TIP3 OH236482 10.620 4.054 3.334 -0.0506 0.3294 -0.3117 +42140TIP3 H136483 10.650 4.062 3.243 -0.8940 4.0134 -0.4240 +42140TIP3 H236484 10.525 4.055 3.328 -0.1267 1.9390 0.6117 +42141TIP3 OH236485 7.546 1.627 2.572 -0.0843 0.4120 0.9196 +42141TIP3 H136486 7.531 1.532 2.572 -0.7072 0.5085 0.8817 +42141TIP3 H236487 7.568 1.647 2.481 0.1975 0.2829 0.9584 +42142TIP3 OH236488 5.022 10.196 20.529 0.0857 -0.1611 0.6016 +42142TIP3 H136489 4.964 10.142 20.475 0.7926 -0.3174 -0.0146 +42142TIP3 H236490 5.073 10.246 20.466 1.2271 -0.6612 1.1009 +42143TIP3 OH236491 2.367 11.100 12.611 -0.3518 -0.1491 -0.1427 +42143TIP3 H136492 2.433 11.036 12.639 -1.8108 -1.4332 0.5352 +42143TIP3 H236493 2.377 11.105 12.516 -0.3554 -1.6186 -0.2518 +42144TIP3 OH236494 6.602 6.879 21.916 -0.3003 0.0802 -0.0344 +42144TIP3 H136495 6.522 6.861 21.965 0.9948 0.2202 2.3195 +42144TIP3 H236496 6.660 6.805 21.936 -0.0478 -0.3968 -2.2827 +42145TIP3 OH236497 6.552 10.847 1.798 0.2422 0.3655 -0.0797 +42145TIP3 H136498 6.532 10.924 1.745 1.8336 1.0660 0.2892 +42145TIP3 H236499 6.501 10.777 1.757 -0.2813 1.3340 -1.1760 +42146TIP3 OH236500 6.799 2.574 0.043 0.3791 0.2144 0.5830 +42146TIP3 H136501 6.878 2.523 0.065 -0.3910 -0.9895 0.6556 +42146TIP3 H236502 6.793 2.567 -0.053 0.0160 -0.2399 0.6356 +42147TIP3 OH236503 10.538 5.374 18.985 -0.1426 0.1866 0.4065 +42147TIP3 H136504 10.577 5.315 18.921 -0.3628 0.6770 -0.1946 +42147TIP3 H236505 10.546 5.461 18.946 -1.8278 0.3011 0.2514 +42148TIP3 OH236506 3.600 4.904 21.107 0.0024 0.2291 0.3408 +42148TIP3 H136507 3.614 4.880 21.198 -2.1133 0.3203 0.7441 +42148TIP3 H236508 3.646 4.987 21.095 0.2591 0.2334 1.3282 +42149TIP3 OH236509 4.622 1.589 8.237 0.3369 0.0137 1.1100 +42149TIP3 H136510 4.712 1.616 8.219 0.1651 0.1070 0.3516 +42149TIP3 H236511 4.588 1.656 8.296 -0.4109 2.1327 -1.5284 +42150TIP3 OH236512 2.919 1.489 2.546 0.6563 -0.0906 -0.0773 +42150TIP3 H136513 2.916 1.484 2.451 0.1247 -1.3850 -0.0064 +42150TIP3 H236514 2.948 1.402 2.574 -2.0668 -0.7425 1.0431 +42151TIP3 OH236515 7.306 0.276 0.080 -0.1432 0.5113 -0.5268 +42151TIP3 H136516 7.255 0.214 0.028 -0.2164 0.5456 -0.4956 +42151TIP3 H236517 7.372 0.310 0.020 0.3296 -0.1010 -0.3759 +42152TIP3 OH236518 3.646 9.901 21.172 0.0965 -0.3795 0.0112 +42152TIP3 H136519 3.612 9.897 21.083 -2.2020 -0.4361 0.8094 +42152TIP3 H236520 3.685 9.988 21.180 0.9079 -0.6138 -1.2097 +42153TIP3 OH236521 9.905 2.975 21.344 -0.0484 -0.5111 0.6683 +42153TIP3 H136522 9.914 2.912 21.415 2.3507 -1.0408 -0.0181 +42153TIP3 H236523 9.954 2.937 21.271 0.3072 1.5115 -0.2202 +42154TIP3 OH236524 0.668 9.174 19.426 -0.1796 -0.2743 -0.1715 +42154TIP3 H136525 0.657 9.217 19.511 -0.2889 1.4606 -1.0170 +42154TIP3 H236526 0.762 9.155 19.421 -0.1388 -0.1930 0.2633 +42155TIP3 OH236527 0.845 0.983 0.131 0.3390 -0.8999 -0.4962 +42155TIP3 H136528 0.837 0.967 0.225 1.1307 -1.3530 -0.5012 +42155TIP3 H236529 0.770 0.938 0.092 -0.4773 -0.0027 -0.0238 +42156TIP3 OH236530 10.465 9.807 0.307 -0.7080 0.1549 0.3618 +42156TIP3 H136531 10.431 9.718 0.298 -1.6073 0.6785 -2.5905 +42156TIP3 H236532 10.513 9.806 0.389 -2.6242 -2.3973 1.5908 +42157TIP3 OH236533 0.042 10.726 18.814 0.5509 0.1677 0.2001 +42157TIP3 H136534 0.102 10.770 18.873 -1.0958 0.3880 1.8067 +42157TIP3 H236535 -0.045 10.740 18.853 -0.6890 0.7594 -2.5328 +42158TIP3 OH236536 4.864 1.228 0.607 -0.0620 0.1185 -0.0124 +42158TIP3 H136537 4.834 1.207 0.519 -2.3654 3.2692 -0.1335 +42158TIP3 H236538 4.787 1.260 0.652 1.3855 0.0847 2.7101 +42159TIP3 OH236539 8.013 9.298 13.405 0.1269 -0.0679 -0.6143 +42159TIP3 H136540 7.955 9.222 13.411 -1.1247 0.7468 -1.8417 +42159TIP3 H236541 8.091 9.266 13.361 -0.0313 -0.8343 -0.3542 +42160TIP3 OH236542 0.512 4.151 2.070 0.6706 0.4935 0.1773 +42160TIP3 H136543 0.509 4.116 2.160 -0.3513 2.2051 0.8565 +42160TIP3 H236544 0.423 4.182 2.054 0.8086 0.0918 -1.5038 +42161TIP3 OH236545 7.475 7.782 21.126 -0.6919 0.5621 0.4740 +42161TIP3 H136546 7.566 7.793 21.101 -1.1784 0.9082 -1.2508 +42161TIP3 H236547 7.447 7.868 21.157 -0.1982 0.2251 1.9421 +42162TIP3 OH236548 4.348 0.313 18.828 -0.6663 0.0302 -0.4201 +42162TIP3 H136549 4.423 0.255 18.842 -1.0558 -0.3962 -0.0497 +42162TIP3 H236550 4.384 0.401 18.841 -0.0690 -0.1196 -0.9913 +42163TIP3 OH236551 9.304 10.806 19.501 -0.2137 0.6112 -0.1051 +42163TIP3 H136552 9.342 10.734 19.450 0.8414 1.5264 -0.6464 +42163TIP3 H236553 9.217 10.818 19.462 -0.2749 -0.1479 -0.2252 +42164TIP3 OH236554 8.739 7.202 2.853 0.2000 0.5480 -0.1707 +42164TIP3 H136555 8.750 7.293 2.827 -0.1532 0.9325 0.9619 +42164TIP3 H236556 8.777 7.197 2.941 -1.0814 -0.0263 0.3851 +42165TIP3 OH236557 7.605 2.621 20.034 -0.3801 0.0775 0.4227 +42165TIP3 H136558 7.546 2.679 20.083 -1.1593 -0.9958 0.8022 +42165TIP3 H236559 7.646 2.566 20.101 0.8261 0.5806 0.1271 +42166TIP3 OH236560 2.321 10.523 19.442 -0.3617 0.1892 0.1149 +42166TIP3 H136561 2.408 10.512 19.405 -0.1027 -2.0637 1.2248 +42166TIP3 H236562 2.337 10.542 19.535 -0.9703 -3.2714 1.0372 +42167TIP3 OH236563 4.524 6.293 3.077 0.5120 0.2805 0.0428 +42167TIP3 H136564 4.488 6.206 3.063 2.0832 -0.5420 0.8905 +42167TIP3 H236565 4.448 6.347 3.102 -0.6890 -0.5060 -1.6830 +42168TIP3 OH236566 6.778 2.692 3.052 -0.5310 -0.5823 0.4496 +42168TIP3 H136567 6.776 2.730 2.964 -0.6972 -2.1041 -0.2313 +42168TIP3 H236568 6.857 2.638 3.053 -1.5307 -2.0912 0.5562 +42169TIP3 OH236569 3.595 1.599 22.133 0.2819 0.3668 0.6890 +42169TIP3 H136570 3.590 1.516 22.085 -0.3987 -0.3649 1.9727 +42169TIP3 H236571 3.657 1.652 22.083 -1.2464 0.0998 -1.6807 +42170TIP3 OH236572 9.796 7.562 21.808 -0.4620 -0.5963 -0.2527 +42170TIP3 H136573 9.802 7.534 21.900 -0.8336 1.2815 0.3905 +42170TIP3 H236574 9.702 7.561 21.789 -0.6903 1.7764 0.3786 +42171TIP3 OH236575 8.907 4.607 20.849 0.3159 -0.2048 0.3027 +42171TIP3 H136576 8.977 4.672 20.841 0.8946 -0.6276 1.6031 +42171TIP3 H236577 8.842 4.648 20.906 -0.5872 0.2356 -1.0045 +42172TIP3 OH236578 5.017 1.206 3.559 -0.3105 -0.0129 -0.0984 +42172TIP3 H136579 5.011 1.269 3.486 -1.2593 0.0089 -0.0183 +42172TIP3 H236580 5.074 1.137 3.526 -0.4180 0.1876 -0.7237 +42173TIP3 OH236581 0.839 1.015 20.125 -0.0599 0.9860 0.4506 +42173TIP3 H136582 0.864 1.076 20.194 -2.3266 0.5913 1.7286 +42173TIP3 H236583 0.891 0.936 20.142 -0.3624 1.0084 1.5592 +42174TIP3 OH236584 11.000 2.651 20.733 -0.4880 0.4181 -0.8208 +42174TIP3 H136585 11.093 2.627 20.733 -0.8535 -1.1321 -0.5836 +42174TIP3 H236586 10.962 2.600 20.662 -1.2709 0.5859 -0.5301 +42175TIP3 OH236587 3.714 0.835 19.597 0.2347 -0.1544 -0.7379 +42175TIP3 H136588 3.801 0.861 19.628 -0.1432 -0.8205 0.9846 +42175TIP3 H236589 3.726 0.818 19.504 2.1706 -1.1149 -0.3541 +42176TIP3 OH236590 2.398 5.765 20.063 -0.8248 -0.6195 0.1002 +42176TIP3 H136591 2.377 5.857 20.079 -0.6005 -0.9221 2.3578 +42176TIP3 H236592 2.358 5.717 20.135 1.0851 -2.0222 0.3086 +42177TIP3 OH236593 9.627 7.010 22.125 -0.0626 -0.1405 0.1588 +42177TIP3 H136594 9.719 7.000 22.101 -0.5396 0.2064 -2.0485 +42177TIP3 H236595 9.580 6.954 22.064 -1.2193 -2.6217 3.1003 +42178TIP3 OH236596 0.533 1.911 20.886 0.0789 0.0073 -0.2441 +42178TIP3 H136597 0.509 1.819 20.872 0.8982 -0.1371 -0.8019 +42178TIP3 H236598 0.469 1.944 20.949 -0.9619 -0.6099 -0.9695 +42179TIP3 OH236599 5.379 4.422 19.454 -0.2630 -0.3816 -0.5766 +42179TIP3 H136600 5.385 4.475 19.375 1.6613 0.0746 -0.1567 +42179TIP3 H236601 5.466 4.384 19.465 0.6669 2.2658 3.1468 +42180TIP3 OH236602 4.810 10.114 18.041 0.2848 -0.3792 -0.2948 +42180TIP3 H136603 4.717 10.108 18.064 0.9463 -0.0149 3.0805 +42180TIP3 H236604 4.817 10.195 17.991 -1.1065 0.1435 0.2997 +42181TIP3 OH236605 0.603 9.580 19.524 -0.2216 0.0338 -0.3648 +42181TIP3 H136606 0.553 9.557 19.445 0.2994 -1.5808 -0.2503 +42181TIP3 H236607 0.576 9.516 19.589 0.3115 0.5625 0.3931 +42182TIP3 OH236608 6.695 3.872 2.798 0.6178 -0.6441 -0.1965 +42182TIP3 H136609 6.722 3.856 2.707 0.9747 -0.7836 -0.0676 +42182TIP3 H236610 6.648 3.956 2.794 0.5349 -0.7031 -0.5283 +42183TIP3 OH236611 4.739 4.379 21.583 0.0456 0.0749 -0.2263 +42183TIP3 H136612 4.782 4.414 21.504 -0.3196 -0.0605 -0.4868 +42183TIP3 H236613 4.744 4.284 21.573 1.0233 0.0334 0.4762 +42184TIP3 OH236614 11.151 4.546 21.536 0.0395 0.0383 -0.2846 +42184TIP3 H136615 11.127 4.455 21.521 2.0939 -0.4282 -1.1129 +42184TIP3 H236616 11.103 4.595 21.469 -2.3018 -0.1646 1.1399 +42185TIP3 OH236617 1.257 5.602 19.092 0.4635 0.2492 0.7970 +42185TIP3 H136618 1.323 5.671 19.086 0.6813 -0.0293 -0.3897 +42185TIP3 H236619 1.302 5.530 19.135 -0.2015 1.2969 3.4201 +42186TIP3 OH236620 3.655 10.246 0.166 0.3545 0.5290 -0.3820 +42186TIP3 H136621 3.561 10.232 0.177 0.5783 -2.1843 -1.1334 +42186TIP3 H236622 3.669 10.242 0.071 1.5597 -2.6621 -0.1916 +42187TIP3 OH236623 3.840 10.929 21.226 0.1000 0.8887 -0.5310 +42187TIP3 H136624 3.915 10.940 21.285 -1.3166 -0.7750 1.7889 +42187TIP3 H236625 3.854 10.843 21.186 -1.7706 -0.7914 2.0853 +42188TIP3 OH236626 3.403 10.227 1.652 -0.7079 0.2291 -0.3271 +42188TIP3 H136627 3.356 10.164 1.707 0.3375 -1.8669 -1.6724 +42188TIP3 H236628 3.358 10.222 1.567 -0.5971 1.3188 -0.4607 +42189TIP3 OH236629 0.149 1.165 19.393 0.2054 -0.5008 0.1225 +42189TIP3 H136630 0.114 1.250 19.419 1.0996 0.2950 -1.1668 +42189TIP3 H236631 0.072 1.110 19.381 -0.4185 0.2907 0.4129 +42190TIP3 OH236632 8.591 0.449 20.887 0.1159 -0.0286 0.2091 +42190TIP3 H136633 8.581 0.442 20.792 -0.3579 -0.1783 0.2709 +42190TIP3 H236634 8.608 0.360 20.916 1.0462 0.1203 0.1840 +42191TIP3 OH236635 5.070 2.532 22.053 0.0082 0.4451 -0.5415 +42191TIP3 H136636 5.035 2.496 22.135 -0.7088 -0.3556 -1.1788 +42191TIP3 H236637 5.077 2.626 22.069 -1.8925 0.5644 -0.1773 +42192TIP3 OH236638 3.588 10.580 21.822 0.1445 0.0786 0.2752 +42192TIP3 H136639 3.520 10.519 21.798 1.5665 -1.1700 -0.7489 +42192TIP3 H236640 3.579 10.591 21.917 -0.0335 -1.8844 0.5115 +42193TIP3 OH236641 6.298 4.971 3.671 0.0789 -0.5576 -0.0309 +42193TIP3 H136642 6.321 5.004 3.583 -0.4251 0.2726 0.1358 +42193TIP3 H236643 6.375 4.922 3.699 1.0656 0.8645 -0.1204 +42194TIP3 OH236644 3.490 6.969 0.745 0.6442 0.1495 -0.3377 +42194TIP3 H136645 3.541 6.985 0.665 1.5273 -0.1108 0.1653 +42194TIP3 H236646 3.399 6.970 0.715 0.8874 1.4155 -1.1220 +42195TIP3 OH236647 2.372 10.691 21.757 0.1446 0.7166 0.3958 +42195TIP3 H136648 2.454 10.733 21.782 0.3425 1.3423 -1.1910 +42195TIP3 H236649 2.390 10.597 21.768 0.9921 0.8557 0.3032 +42196TIP3 OH236650 1.671 7.498 1.592 -0.2058 0.1448 -0.5170 +42196TIP3 H136651 1.663 7.447 1.673 -1.2343 0.2508 -0.5328 +42196TIP3 H236652 1.751 7.466 1.551 0.3303 0.0937 0.5478 +42197TIP3 OH236653 1.354 3.782 2.818 0.0841 -0.2499 0.1771 +42197TIP3 H136654 1.368 3.764 2.725 0.0236 0.1453 0.0903 +42197TIP3 H236655 1.321 3.699 2.853 0.8425 -0.6358 0.0088 +42198TIP3 OH236656 10.796 0.189 22.045 -0.0233 0.2698 0.4016 +42198TIP3 H136657 10.762 0.111 22.000 -1.7561 0.1280 1.8561 +42198TIP3 H236658 10.746 0.261 22.007 -0.7216 0.2714 1.2914 +42199TIP3 OH236659 2.090 1.134 20.243 0.0022 0.1602 0.4607 +42199TIP3 H136660 2.087 1.175 20.329 0.8563 -1.8243 1.4832 +42199TIP3 H236661 2.039 1.054 20.252 -0.1746 0.0760 -0.9939 +42200TIP3 OH236662 9.291 7.105 -0.015 0.6243 0.4181 -0.2165 +42200TIP3 H136663 9.234 7.136 0.055 0.3161 0.3696 -0.4474 +42200TIP3 H236664 9.352 7.177 -0.030 0.3419 0.6430 -0.2768 +42201TIP3 OH236665 4.713 11.373 22.227 -0.5523 -0.7420 -0.6775 +42201TIP3 H136666 4.742 11.462 22.209 -1.8536 0.4414 2.4379 +42201TIP3 H236667 4.792 11.329 22.260 -0.3653 -0.1160 -0.2653 +42202TIP3 OH236668 7.024 10.649 2.065 0.1642 -0.5673 -0.6389 +42202TIP3 H136669 7.072 10.698 1.998 1.1151 -0.3053 0.2030 +42202TIP3 H236670 7.035 10.557 2.040 1.9865 -0.5760 0.0744 +42203TIP3 OH236671 1.334 1.059 22.496 0.0259 -0.1669 0.2487 +42203TIP3 H136672 1.277 0.984 22.481 -0.4207 0.4174 -1.2204 +42203TIP3 H236673 1.274 1.134 22.503 0.5176 0.2130 0.4603 +42204TIP3 OH236674 0.920 2.056 19.258 0.2373 0.0769 0.0685 +42204TIP3 H136675 0.850 1.996 19.230 1.3358 -0.7339 -1.0230 +42204TIP3 H236676 0.881 2.143 19.249 -0.0331 -0.2251 -2.5201 +42205TIP3 OH236677 6.272 9.181 22.009 0.1654 0.2046 0.1058 +42205TIP3 H136678 6.190 9.169 21.961 -0.7896 -1.3437 1.9886 +42205TIP3 H236679 6.256 9.142 22.095 2.6557 0.5225 0.7984 +42206TIP3 OH236680 7.854 1.727 22.240 -0.0928 0.3299 -0.0402 +42206TIP3 H136681 7.905 1.678 22.304 1.4798 0.6677 -0.9872 +42206TIP3 H236682 7.822 1.803 22.289 -0.1712 -0.1775 0.7146 +42207TIP3 OH236683 5.008 6.484 0.713 0.3656 -0.2387 -0.0583 +42207TIP3 H136684 5.064 6.406 0.718 0.1900 -0.3291 0.5677 +42207TIP3 H236685 4.931 6.455 0.664 0.3121 -0.4578 0.1516 +42208TIP3 OH236686 10.715 3.958 19.162 -0.0115 0.1723 -0.3215 +42208TIP3 H136687 10.769 3.934 19.086 1.1628 1.9268 -0.1072 +42208TIP3 H236688 10.718 3.881 19.219 0.4676 -0.5560 -1.2953 +42209TIP3 OH236689 10.650 4.644 3.407 0.1511 0.4427 0.8003 +42209TIP3 H136690 10.671 4.723 3.358 1.2036 0.8844 1.9099 +42209TIP3 H236691 10.578 4.670 3.465 0.5811 0.6323 1.2545 +42210TIP3 OH236692 8.913 8.909 19.453 -0.3248 0.8904 0.8383 +42210TIP3 H136693 8.927 8.987 19.399 -0.6825 1.1488 1.1104 +42210TIP3 H236694 8.829 8.925 19.497 1.0104 1.7737 3.2674 +42211TIP3 OH236695 5.248 10.680 1.434 -0.3795 0.3656 -0.5422 +42211TIP3 H136696 5.158 10.690 1.404 0.2093 1.4947 -2.0488 +42211TIP3 H236697 5.245 10.703 1.527 -1.9124 -1.2999 -0.1187 +42212TIP3 OH236698 1.739 2.497 0.464 -0.4809 0.2702 0.2912 +42212TIP3 H136699 1.648 2.521 0.477 0.4042 3.0888 2.3318 +42212TIP3 H236700 1.778 2.571 0.418 0.7548 -1.0158 -0.8586 +42213TIP3 OH236701 11.485 10.816 22.366 -0.4830 0.2130 -0.3444 +42213TIP3 H136702 11.576 10.845 22.363 -0.9280 1.6627 -0.4160 +42213TIP3 H236703 11.472 10.768 22.285 -0.1615 1.2182 -1.0044 +42214TIP3 OH236704 7.791 3.020 21.009 -0.1033 0.0105 0.1766 +42214TIP3 H136705 7.817 2.931 20.985 -1.6597 -1.1547 2.5050 +42214TIP3 H236706 7.870 3.058 21.047 0.5958 -0.3250 -0.8989 +42215TIP3 OH236707 0.317 3.235 21.792 -0.0597 -0.8941 -0.8700 +42215TIP3 H136708 0.313 3.139 21.792 1.6362 -1.0046 -2.0883 +42215TIP3 H236709 0.375 3.256 21.865 1.3656 -0.9460 -1.9507 +42216TIP3 OH236710 7.146 3.375 2.214 0.0728 -0.7622 0.0058 +42216TIP3 H136711 7.136 3.448 2.276 -1.5567 -2.9479 2.5883 +42216TIP3 H236712 7.235 3.343 2.230 0.5273 0.1629 -0.5947 +42217TIP3 OH236713 9.365 9.436 21.369 0.3028 -0.6514 0.0880 +42217TIP3 H136714 9.401 9.350 21.348 0.1391 -1.1423 1.6786 +42217TIP3 H236715 9.440 9.495 21.366 0.5468 -0.9781 -0.3097 +42218TIP3 OH236716 9.134 10.745 3.160 0.0751 0.1328 0.5975 +42218TIP3 H136717 9.141 10.731 3.066 1.3747 -0.9508 0.8215 +42218TIP3 H236718 9.146 10.839 3.172 0.0864 0.2459 -0.2932 +42219TIP3 OH236719 0.680 7.418 22.228 0.2056 0.1288 -0.6671 +42219TIP3 H136720 0.636 7.360 22.166 2.4754 -1.0458 -1.3028 +42219TIP3 H236721 0.692 7.500 22.180 -2.0565 0.8213 -0.1425 +42220TIP3 OH236722 10.642 5.078 19.541 -0.1006 0.1977 -0.4109 +42220TIP3 H136723 10.697 5.041 19.611 -2.1942 1.1663 1.9084 +42220TIP3 H236724 10.699 5.141 19.497 1.4703 -0.8756 0.0061 +42221TIP3 OH236725 10.574 2.638 2.547 0.3988 -0.5602 -0.3361 +42221TIP3 H136726 10.596 2.731 2.547 0.3561 -0.5443 0.6937 +42221TIP3 H236727 10.484 2.635 2.515 0.2664 -0.2145 0.0049 +42222TIP3 OH236728 9.157 2.767 20.308 0.2480 -0.1501 -0.5570 +42222TIP3 H136729 9.105 2.848 20.312 -2.1704 -1.6282 0.2250 +42222TIP3 H236730 9.245 2.796 20.286 -0.7389 2.6010 -1.2771 +42223TIP3 OH236731 2.127 5.170 0.582 -0.4275 0.1118 -0.2886 +42223TIP3 H136732 2.035 5.169 0.609 0.1281 1.5754 2.0073 +42223TIP3 H236733 2.172 5.216 0.653 2.2175 -1.1871 -0.9888 +42224TIP3 OH236734 6.990 1.937 19.036 -0.2117 0.2847 0.1292 +42224TIP3 H136735 7.048 1.950 18.961 -0.7957 0.9721 -0.2199 +42224TIP3 H236736 6.903 1.928 18.998 -0.6138 1.2979 0.7396 +42225TIP3 OH236737 11.551 3.965 1.777 0.4470 -0.1803 0.0124 +42225TIP3 H136738 11.538 3.932 1.688 0.9801 0.7844 -0.4285 +42225TIP3 H236739 11.490 4.038 1.785 0.7628 0.0555 0.2720 +42226TIP3 OH236740 4.624 8.668 2.439 -0.2126 -0.4381 -0.1032 +42226TIP3 H136741 4.662 8.607 2.503 1.2340 1.2488 0.7345 +42226TIP3 H236742 4.694 8.730 2.422 -2.0847 1.8919 0.2616 +42227TIP3 OH236743 11.079 5.755 19.522 0.4716 -0.1531 0.2878 +42227TIP3 H136744 11.085 5.671 19.475 1.7490 0.1633 -0.1382 +42227TIP3 H236745 11.010 5.803 19.475 0.1229 -0.7454 0.1856 +42228TIP3 OH236746 2.620 3.117 20.334 0.5036 0.3875 -0.0489 +42228TIP3 H136747 2.532 3.108 20.297 -0.6449 1.6126 2.1839 +42228TIP3 H236748 2.661 3.186 20.282 -0.5974 1.1707 0.0707 +42229TIP3 OH236749 3.742 3.049 21.177 -0.2543 0.1526 -0.5053 +42229TIP3 H136750 3.819 3.053 21.120 0.8818 0.6150 1.0008 +42229TIP3 H236751 3.709 2.960 21.166 -0.6891 0.5213 -2.6190 +42230TIP3 OH236752 8.025 9.666 22.470 0.4981 0.5259 0.3960 +42230TIP3 H136753 8.000 9.744 22.520 -0.2055 0.2145 0.5377 +42230TIP3 H236754 8.112 9.686 22.437 0.8093 0.9080 1.4064 +42231TIP3 OH236755 3.373 4.497 0.512 -0.0328 0.3198 -0.0525 +42231TIP3 H136756 3.402 4.531 0.596 -0.6383 1.6576 -0.3621 +42231TIP3 H236757 3.308 4.430 0.533 -2.0876 2.3846 0.5581 +42232TIP3 OH236758 3.541 2.857 20.013 0.9976 -0.5468 -0.2329 +42232TIP3 H136759 3.578 2.891 19.932 -0.5510 0.2958 -0.6173 +42232TIP3 H236760 3.587 2.773 20.027 1.7726 -0.3724 -1.5844 +42233TIP3 OH236761 3.959 6.674 1.728 -0.2108 0.1005 -0.4762 +42233TIP3 H136762 3.907 6.595 1.743 -0.8512 0.4954 -0.5991 +42233TIP3 H236763 3.899 6.734 1.684 -0.3482 1.3995 1.3954 +42234TIP3 OH236764 2.741 11.037 20.784 0.1177 0.3888 -0.0317 +42234TIP3 H136765 2.812 11.073 20.731 0.2881 1.7716 1.0785 +42234TIP3 H236766 2.672 11.015 20.721 0.9032 0.5288 -0.9583 +42235TIP3 OH236767 2.623 7.173 19.909 -0.1884 -0.3273 0.1151 +42235TIP3 H136768 2.704 7.142 19.868 -0.0126 -1.7993 1.5019 +42235TIP3 H236769 2.602 7.253 19.861 2.2313 0.2603 -0.0953 +42236TIP3 OH236770 9.760 1.477 0.557 0.2738 -0.0183 -0.1771 +42236TIP3 H136771 9.812 1.506 0.632 -0.8057 -1.1695 1.0664 +42236TIP3 H236772 9.793 1.389 0.537 1.7321 0.8886 -2.2351 +42237TIP3 OH236773 6.460 8.321 0.785 0.2008 0.3381 -0.1441 +42237TIP3 H136774 6.521 8.319 0.712 -0.6339 2.4668 -0.9714 +42237TIP3 H236775 6.375 8.336 0.745 -0.5622 -0.3580 1.1498 +42238TIP3 OH236776 2.513 10.676 18.579 -0.1645 -0.0369 0.4755 +42238TIP3 H136777 2.542 10.674 18.487 1.1790 1.0582 0.8374 +42238TIP3 H236778 2.497 10.584 18.600 1.7378 -0.5963 -0.2269 +42239TIP3 OH236779 2.923 10.068 21.245 -0.4014 0.0612 0.1466 +42239TIP3 H136780 2.844 10.024 21.277 0.1215 0.5351 2.1787 +42239TIP3 H236781 2.931 10.147 21.299 2.3112 -0.7665 1.1034 +42240TIP3 OH236782 9.499 6.754 19.488 -0.5054 0.3442 -0.3866 +42240TIP3 H136783 9.507 6.839 19.445 1.8648 0.6376 0.4985 +42240TIP3 H236784 9.540 6.766 19.573 0.2237 -1.7646 -0.3903 +42241TIP3 OH236785 7.676 0.580 21.035 0.1689 -0.8659 -0.4340 +42241TIP3 H136786 7.583 0.567 21.053 0.4176 -1.6268 0.3930 +42241TIP3 H236787 7.680 0.658 20.980 -0.7551 1.1229 2.0827 +42242TIP3 OH236788 1.436 10.554 3.053 0.2203 -0.2844 0.0893 +42242TIP3 H136789 1.503 10.518 3.112 0.9827 -0.9193 -1.1365 +42242TIP3 H236790 1.375 10.481 3.039 1.5364 -1.0710 -2.0561 +42243TIP3 OH236791 7.189 3.879 21.766 0.3377 -0.0297 0.2413 +42243TIP3 H136792 7.129 3.839 21.829 0.8649 0.7242 1.2644 +42243TIP3 H236793 7.134 3.900 21.691 -0.4979 -0.1675 0.7993 +42244TIP3 OH236794 4.094 6.929 19.463 -0.6526 0.8813 0.2894 +42244TIP3 H136795 4.111 7.012 19.506 1.0764 0.4017 0.6115 +42244TIP3 H236796 4.043 6.952 19.385 -0.5173 2.1935 0.5735 +42245TIP3 OH236797 4.320 6.137 22.399 -0.0062 -0.0940 -0.5991 +42245TIP3 H136798 4.276 6.109 22.319 0.3722 -1.6014 -0.3176 +42245TIP3 H236799 4.397 6.080 22.405 -0.3979 -0.4811 1.1925 +42246TIP3 OH236800 9.191 4.917 1.219 -0.2245 1.0486 0.4000 +42246TIP3 H136801 9.255 4.846 1.217 -2.2855 -1.0349 2.2106 +42246TIP3 H236802 9.155 4.919 1.130 -0.7575 -0.9104 0.5019 +42247TIP3 OH236803 4.022 9.956 18.466 0.5379 -0.3879 -0.3182 +42247TIP3 H136804 4.027 9.929 18.558 0.6869 0.7642 0.0225 +42247TIP3 H236805 3.930 9.943 18.442 0.6331 -1.3414 -0.2295 +42248TIP3 OH236806 6.970 0.930 3.163 -0.1355 -0.0480 0.0968 +42248TIP3 H136807 7.055 0.909 3.124 0.1300 -0.3904 0.8476 +42248TIP3 H236808 6.991 0.988 3.236 -0.5654 0.0049 0.1797 +42249TIP3 OH236809 10.390 6.531 22.400 0.2217 0.3356 -0.2391 +42249TIP3 H136810 10.381 6.623 22.424 -1.8153 0.2229 -0.4302 +42249TIP3 H236811 10.428 6.533 22.312 1.6936 0.9102 0.3745 +42250TIP3 OH236812 8.452 7.498 0.218 -0.3508 0.7644 -0.4905 +42250TIP3 H136813 8.447 7.402 0.220 -0.9614 0.7814 1.4530 +42250TIP3 H236814 8.537 7.518 0.257 -0.8523 0.9990 0.5291 +42251TIP3 OH236815 3.252 4.685 19.931 -0.4138 0.7657 -0.1909 +42251TIP3 H136816 3.325 4.623 19.938 3.0772 4.1787 -1.9923 +42251TIP3 H236817 3.257 4.736 20.012 -1.5553 0.4036 0.1251 +42252TIP3 OH236818 1.529 10.928 0.939 -0.1917 -0.1872 -0.3938 +42252TIP3 H136819 1.603 10.876 0.906 0.0743 -0.0744 0.0191 +42252TIP3 H236820 1.562 11.018 0.938 -0.3563 -0.1262 -0.2918 +42253TIP3 OH236821 0.756 3.128 20.670 -0.3817 -0.2596 -0.3393 +42253TIP3 H136822 0.831 3.099 20.721 -2.2043 -2.2875 1.3753 +42253TIP3 H236823 0.764 3.081 20.587 0.3144 -0.3390 -0.2316 +42254TIP3 OH236824 10.969 8.288 20.627 -0.2889 -0.3263 -0.5004 +42254TIP3 H136825 10.962 8.331 20.542 0.5053 1.8420 0.4693 +42254TIP3 H236826 11.014 8.351 20.683 -1.7331 -1.2349 1.8459 +42255TIP3 OH236827 6.587 7.128 18.933 0.5010 0.1848 -0.0693 +42255TIP3 H136828 6.617 7.192 18.998 -0.0041 1.5793 -1.1580 +42255TIP3 H236829 6.668 7.089 18.900 1.0037 1.8274 -0.9043 +42256TIP3 OH236830 9.775 7.486 2.714 0.4344 -0.2551 -0.0714 +42256TIP3 H136831 9.707 7.430 2.677 0.0520 0.3129 -0.2297 +42256TIP3 H236832 9.847 7.482 2.651 -0.0637 0.4014 -0.6894 +42257TIP3 OH236833 7.266 6.559 3.258 -0.3040 -0.0993 -0.0307 +42257TIP3 H136834 7.285 6.480 3.307 1.1723 -1.1349 -2.1189 +42257TIP3 H236835 7.347 6.610 3.261 -0.1615 -0.2138 -1.3818 +42258TIP3 OH236836 3.715 1.537 1.236 0.2547 0.3257 0.2901 +42258TIP3 H136837 3.718 1.606 1.170 -1.4503 1.3305 1.1824 +42258TIP3 H236838 3.742 1.458 1.190 1.2639 1.3929 -1.0278 +42259TIP3 OH236839 1.597 5.420 20.197 0.0496 0.2410 -0.2021 +42259TIP3 H136840 1.544 5.497 20.176 -0.9420 -0.6086 -0.9128 +42259TIP3 H236841 1.567 5.394 20.284 -0.8593 -0.3498 -0.6817 +42260TIP3 OH236842 2.438 3.794 21.516 0.2974 -0.2155 -0.0816 +42260TIP3 H136843 2.353 3.832 21.540 -0.3415 -1.1464 -0.8156 +42260TIP3 H236844 2.496 3.817 21.590 -0.0658 2.0440 -0.4070 +42261TIP3 OH236845 9.561 10.404 0.967 -0.0761 -0.3022 -0.3869 +42261TIP3 H136846 9.539 10.462 0.894 -2.6994 0.1438 0.6440 +42261TIP3 H236847 9.632 10.448 1.013 -1.7339 1.9844 0.1417 +42262TIP3 OH236848 6.744 7.736 2.803 -0.1996 0.8011 -0.5527 +42262TIP3 H136849 6.736 7.698 2.715 1.7670 -2.1786 0.3898 +42262TIP3 H236850 6.682 7.686 2.856 -0.6295 1.8745 -0.0240 +42263TIP3 OH236851 6.190 8.405 2.081 0.4425 -0.1897 -0.0234 +42263TIP3 H136852 6.171 8.370 2.168 0.0845 -1.4926 -0.6083 +42263TIP3 H236853 6.267 8.357 2.051 1.5694 1.3833 0.1898 +42264TIP3 OH236854 2.121 4.167 18.230 0.0830 0.4577 -0.0504 +42264TIP3 H136855 2.134 4.073 18.241 -1.6900 -0.0254 -1.5838 +42264TIP3 H236856 2.192 4.195 18.173 1.7885 0.5034 1.9798 +42265TIP3 OH236857 1.208 1.240 19.868 0.1748 0.6548 -0.0108 +42265TIP3 H136858 1.174 1.286 19.945 -2.9086 1.0443 -1.4458 +42265TIP3 H236859 1.177 1.292 19.794 0.9959 -0.9804 -1.5734 +42266TIP3 OH236860 5.388 3.996 19.537 -0.7567 -0.3983 -0.4882 +42266TIP3 H136861 5.440 4.063 19.581 -0.4780 -0.2478 -1.0482 +42266TIP3 H236862 5.408 3.915 19.584 -0.2112 -0.2949 -0.5451 +42267TIP3 OH236863 3.670 10.772 21.636 0.8036 0.1340 -0.0633 +42267TIP3 H136864 3.657 10.715 21.711 2.2807 0.2231 0.2888 +42267TIP3 H236865 3.581 10.789 21.603 0.2863 -1.8484 0.1821 +42268TIP3 OH236866 9.254 0.484 20.106 0.5825 0.4336 -0.4296 +42268TIP3 H136867 9.235 0.502 20.014 -0.9725 1.5230 0.0644 +42268TIP3 H236868 9.287 0.566 20.140 -0.2128 0.4657 0.2997 +42269TIP3 OH236869 10.745 11.168 21.831 0.6408 -0.2319 -0.1560 +42269TIP3 H136870 10.657 11.134 21.815 0.4520 0.9189 -1.7712 +42269TIP3 H236871 10.786 11.172 21.745 2.1527 -0.3568 0.5132 +42270TIP3 OH236872 10.195 4.675 2.878 0.0492 -0.8507 0.0074 +42270TIP3 H136873 10.257 4.722 2.933 -0.7503 -1.5911 1.6082 +42270TIP3 H236874 10.151 4.743 2.827 3.2974 -0.3988 -2.5200 +42271TIP3 OH236875 8.083 3.128 21.753 -0.1648 -0.1374 0.6124 +42271TIP3 H136876 8.051 3.052 21.802 -0.7387 0.5924 1.4018 +42271TIP3 H236877 8.059 3.203 21.807 2.4071 0.5088 0.9848 +42272TIP3 OH236878 8.885 4.264 0.077 -0.1559 -0.0556 -0.0066 +42272TIP3 H136879 8.866 4.177 0.111 -2.0046 -0.1337 -1.0718 +42272TIP3 H236880 8.955 4.250 0.013 0.6573 -0.4876 0.9587 +42273TIP3 OH236881 4.940 4.748 22.193 0.3516 0.2148 -0.0765 +42273TIP3 H136882 5.025 4.703 22.193 0.9399 1.1730 1.9621 +42273TIP3 H236883 4.949 4.816 22.126 1.5824 0.8966 0.7393 +42274TIP3 OH236884 2.653 1.962 2.888 -0.4869 -0.0878 -0.0593 +42274TIP3 H136885 2.604 2.043 2.908 -0.8698 -0.2910 -0.1617 +42274TIP3 H236886 2.741 1.978 2.923 -0.4841 0.4779 -0.3096 +42275TIP3 OH236887 0.195 3.464 0.298 0.4303 0.3466 -0.1192 +42275TIP3 H136888 0.192 3.429 0.387 0.6157 -0.7052 -0.5155 +42275TIP3 H236889 0.218 3.556 0.309 0.6978 0.1665 0.9055 +42276TIP3 OH236890 10.100 5.775 20.429 -0.1634 0.2618 0.4701 +42276TIP3 H136891 10.007 5.768 20.410 -0.2721 -1.6597 1.4840 +42276TIP3 H236892 10.143 5.744 20.348 -0.4735 -0.9373 0.7442 +42277TIP3 OH236893 7.969 4.923 0.795 0.7841 1.0011 -0.1166 +42277TIP3 H136894 8.014 4.916 0.711 -2.0222 1.2844 -1.7539 +42277TIP3 H236895 7.982 4.837 0.836 -0.1249 -0.1446 -2.1196 +42278TIP3 OH236896 10.738 2.628 20.188 0.5641 -0.1129 0.2793 +42278TIP3 H136897 10.670 2.576 20.231 -1.1862 1.1448 -0.8187 +42278TIP3 H236898 10.719 2.619 20.094 0.7708 1.6884 0.0189 +42279TIP3 OH236899 8.229 7.381 22.089 0.1722 0.3964 -0.1797 +42279TIP3 H136900 8.172 7.457 22.097 0.6959 0.7000 0.8461 +42279TIP3 H236901 8.266 7.388 22.001 -1.0888 0.3764 -0.7325 +42280TIP3 OH236902 5.534 7.808 21.744 0.2097 -0.4024 -0.4547 +42280TIP3 H136903 5.517 7.753 21.820 -0.9480 0.5510 -0.0033 +42280TIP3 H236904 5.448 7.839 21.717 0.9313 2.4247 0.2263 +42281TIP3 OH236905 8.317 8.948 2.599 -0.1515 -0.0416 0.3473 +42281TIP3 H136906 8.223 8.941 2.581 -0.2074 1.3930 -0.0823 +42281TIP3 H236907 8.357 8.962 2.513 0.0594 2.5142 0.7618 +42282TIP3 OH236908 11.106 4.239 1.802 -0.1909 0.0835 1.3142 +42282TIP3 H136909 11.064 4.318 1.767 -0.5461 -1.4214 -2.1010 +42282TIP3 H236910 11.037 4.196 1.853 -0.4967 1.1698 1.8399 +42283TIP3 OH236911 0.839 5.945 0.052 -0.2435 -0.0921 -0.2035 +42283TIP3 H136912 0.903 5.989 0.109 0.1625 -2.1297 1.0021 +42283TIP3 H236913 0.889 5.918 -0.024 0.2357 -1.1321 0.4564 +42284TIP3 OH236914 4.463 5.330 22.329 0.0735 -0.2358 0.0317 +42284TIP3 H136915 4.514 5.330 22.410 -0.6803 -0.1039 0.5101 +42284TIP3 H236916 4.386 5.383 22.348 1.5474 2.8913 -1.8284 +42285TIP3 OH236917 4.196 3.567 22.495 0.3720 0.0336 0.6046 +42285TIP3 H136918 4.127 3.563 22.562 0.7508 0.8785 1.0516 +42285TIP3 H236919 4.149 3.553 22.412 -0.4336 1.1068 0.8493 +42286TIP3 OH236920 5.704 9.518 1.653 -0.8734 0.3028 0.0121 +42286TIP3 H136921 5.712 9.491 1.745 0.7507 -0.7358 -0.3844 +42286TIP3 H236922 5.775 9.581 1.641 0.1430 -0.9592 -0.9572 +42287TIP3 OH236923 8.800 9.526 0.605 0.6897 0.0402 -0.0251 +42287TIP3 H136924 8.752 9.561 0.529 -2.0908 -0.3769 1.3821 +42287TIP3 H236925 8.849 9.452 0.570 -1.1223 -0.6214 -1.3677 +42288TIP3 OH236926 9.682 3.952 1.155 0.6170 0.3783 0.3361 +42288TIP3 H136927 9.734 3.923 1.230 1.1219 1.1808 0.3107 +42288TIP3 H236928 9.610 3.890 1.150 0.0493 0.8486 2.0476 +42289TIP3 OH236929 1.433 3.674 19.239 1.0105 -0.2330 -0.5218 +42289TIP3 H136930 1.466 3.629 19.161 1.6305 -1.9398 0.6693 +42289TIP3 H236931 1.382 3.607 19.285 -0.9625 1.2810 -0.3815 +42290TIP3 OH236932 0.718 0.848 20.880 -0.3168 -0.3026 0.4441 +42290TIP3 H136933 0.797 0.811 20.918 -0.4988 0.4901 1.6565 +42290TIP3 H236934 0.651 0.781 20.893 -0.0318 -0.6303 0.1982 +42291TIP3 OH236935 7.094 4.218 21.397 0.2111 0.2204 -0.0686 +42291TIP3 H136936 7.127 4.303 21.369 2.5933 -0.5164 0.2748 +42291TIP3 H236937 7.147 4.155 21.348 -0.2506 -1.0688 1.0273 +42292TIP3 OH236938 4.657 3.429 22.264 0.0246 0.1076 0.5203 +42292TIP3 H136939 4.670 3.441 22.358 1.5944 0.0368 0.3465 +42292TIP3 H236940 4.566 3.401 22.256 0.0791 -0.6362 2.0872 +42293TIP3 OH236941 11.555 10.721 2.356 -0.2708 -0.3314 0.0301 +42293TIP3 H136942 11.517 10.755 2.436 -0.4079 -0.1370 -0.1179 +42293TIP3 H236943 11.495 10.652 2.328 0.7011 -1.6605 1.0582 +42294TIP3 OH236944 9.840 0.450 0.370 -0.0904 0.0578 0.7535 +42294TIP3 H136945 9.926 0.479 0.401 -0.7032 0.6634 1.9381 +42294TIP3 H236946 9.819 0.509 0.297 0.1224 0.4579 1.0148 +42295TIP3 OH236947 6.596 0.585 22.386 -0.4013 0.2006 0.3792 +42295TIP3 H136948 6.590 0.674 22.352 0.0341 -0.1345 -0.6197 +42295TIP3 H236949 6.543 0.586 22.466 -1.3972 1.0443 -0.2608 +42296TIP3 OH236950 7.809 10.709 1.464 0.3358 0.2646 0.4112 +42296TIP3 H136951 7.874 10.777 1.481 1.3650 -0.4520 -0.5855 +42296TIP3 H236952 7.818 10.689 1.371 -1.5243 0.3424 0.1708 +42297TIP3 OH236953 4.394 2.573 2.897 -0.0974 -0.4153 0.6906 +42297TIP3 H136954 4.333 2.506 2.928 -2.5775 1.0611 -0.6863 +42297TIP3 H236955 4.378 2.578 2.803 1.1256 1.0776 0.5251 +42298TIP3 OH236956 2.101 11.282 20.367 -0.5640 0.5348 -0.1668 +42298TIP3 H136957 2.028 11.294 20.306 -0.3435 1.2642 -0.2941 +42298TIP3 H236958 2.168 11.237 20.315 -0.9009 -0.1014 -0.0599 +42299TIP3 OH236959 2.096 6.061 3.119 0.0282 0.3687 0.4792 +42299TIP3 H136960 2.135 6.128 3.063 2.0829 0.1088 1.4973 +42299TIP3 H236961 2.059 6.110 3.193 -1.3953 0.5961 -0.3564 +42300TIP3 OH236962 7.755 9.630 21.399 0.2693 0.1319 0.3108 +42300TIP3 H136963 7.780 9.693 21.467 -1.9053 2.1963 -0.6704 +42300TIP3 H236964 7.664 9.607 21.420 -0.4260 0.7448 -1.8085 +42301TIP3 OH236965 10.457 4.138 21.594 -0.3975 0.0338 0.0459 +42301TIP3 H136966 10.423 4.069 21.537 2.0428 -1.2710 0.0384 +42301TIP3 H236967 10.495 4.203 21.534 0.3909 -0.3614 0.0972 +42302TIP3 OH236968 7.686 9.072 1.895 -0.8042 0.5315 0.1959 +42302TIP3 H136969 7.672 8.986 1.855 -0.3301 0.2754 0.5695 +42302TIP3 H236970 7.720 9.126 1.824 0.8134 -0.1412 0.4167 +42303TIP3 OH236971 0.867 5.410 18.980 -0.1691 0.1230 -0.5723 +42303TIP3 H136972 0.846 5.372 18.895 -1.4367 2.0515 -1.1698 +42303TIP3 H236973 0.804 5.369 19.040 -1.8574 1.5367 -1.2990 +42304TIP3 OH236974 2.123 2.900 0.463 -0.4480 -0.0568 -0.0254 +42304TIP3 H136975 2.190 2.964 0.439 0.0394 -0.4965 0.1428 +42304TIP3 H236976 2.167 2.841 0.524 -0.5006 -1.3273 -1.1783 +42305TIP3 OH236977 10.645 10.277 1.137 0.1474 0.9831 -0.2417 +42305TIP3 H136978 10.658 10.267 1.231 -0.1253 -0.2703 -0.3192 +42305TIP3 H236979 10.555 10.311 1.129 -1.4811 -2.7930 -0.1184 +42306TIP3 OH236980 9.875 1.820 2.115 -0.4574 0.1347 -0.4592 +42306TIP3 H136981 9.925 1.886 2.066 -0.6730 0.6673 0.0327 +42306TIP3 H236982 9.839 1.763 2.047 0.5648 -0.0786 -0.8403 +42307TIP3 OH236983 6.147 5.618 0.130 -0.1344 -0.3896 -0.3336 +42307TIP3 H136984 6.071 5.653 0.084 -0.3036 -0.5185 -0.1537 +42307TIP3 H236985 6.197 5.696 0.156 -1.0315 -0.2114 0.9619 +42308TIP3 OH236986 2.058 5.876 3.840 -0.2403 0.8499 0.1149 +42308TIP3 H136987 2.015 5.791 3.830 1.9534 -0.3143 -0.0976 +42308TIP3 H236988 2.076 5.904 3.750 4.3817 -1.4961 -0.0137 +42309TIP3 OH236989 4.712 3.863 1.032 0.2810 -0.0781 -0.2391 +42309TIP3 H136990 4.642 3.874 1.096 -0.6224 -0.9388 -1.0505 +42309TIP3 H236991 4.715 3.946 0.985 0.4477 0.2933 0.4118 +42310TIP3 OH236992 0.685 8.959 19.022 -0.1699 -0.1224 -0.1961 +42310TIP3 H136993 0.592 8.944 19.003 0.4283 -2.7248 -1.6000 +42310TIP3 H236994 0.727 8.958 18.936 1.1787 1.1214 0.4126 +42311TIP3 OH236995 2.994 5.952 22.065 -0.5407 -0.0796 -0.4180 +42311TIP3 H136996 3.010 5.975 22.156 2.7429 -0.1154 -0.8718 +42311TIP3 H236997 2.933 6.019 22.034 -1.4458 0.1384 1.6522 +42312TIP3 OH236998 7.985 8.221 22.322 0.0075 -0.0783 -0.5735 +42312TIP3 H136999 8.061 8.163 22.318 0.7908 0.8953 0.1260 +42312TIP3 H237000 7.926 8.179 22.384 0.6645 -0.0301 0.0911 +42313TIP3 OH237001 3.012 10.864 18.266 0.4608 -0.2459 0.1372 +42313TIP3 H137002 2.950 10.827 18.204 1.5666 -1.9420 -0.0151 +42313TIP3 H237003 2.977 10.951 18.286 -0.1867 0.1711 -2.4817 +42314TIP3 OH237004 1.585 4.286 1.187 -0.5403 -0.2395 0.4976 +42314TIP3 H137005 1.622 4.364 1.145 -0.4379 -0.1213 0.8051 +42314TIP3 H237006 1.514 4.259 1.129 -0.0365 -0.4150 -0.0595 +42315TIP3 OH237007 2.714 5.889 21.316 0.2852 -0.5815 -0.4944 +42315TIP3 H137008 2.800 5.848 21.309 0.1091 -0.8471 -1.1912 +42315TIP3 H237009 2.652 5.820 21.293 -0.0419 -0.0513 -1.2511 +42316TIP3 OH237010 1.210 9.703 0.673 0.2054 0.2090 -0.0785 +42316TIP3 H137011 1.236 9.646 0.745 2.6203 0.7873 -0.4087 +42316TIP3 H237012 1.201 9.644 0.598 1.3592 0.0783 -0.1204 +42317TIP3 OH237013 8.430 8.506 2.273 -0.2189 0.2598 -0.0259 +42317TIP3 H137014 8.391 8.426 2.307 -0.0264 0.4091 0.5680 +42317TIP3 H237015 8.483 8.478 2.199 0.8311 -0.3529 0.9261 +42318TIP3 OH237016 5.270 3.817 21.839 -0.3481 -0.3358 -0.4630 +42318TIP3 H137017 5.304 3.807 21.928 -0.6096 0.1175 -0.3100 +42318TIP3 H237018 5.182 3.852 21.850 -1.0396 -1.8747 -0.8509 +42319TIP3 OH237019 0.801 10.721 0.324 -0.2306 -0.8512 0.0479 +42319TIP3 H137020 0.727 10.667 0.296 0.1585 -1.9145 0.9739 +42319TIP3 H237021 0.873 10.658 0.335 1.0984 0.2685 -1.7016 +42320TIP3 OH237022 8.741 5.459 19.759 -0.7923 -0.2446 -0.3124 +42320TIP3 H137023 8.701 5.546 19.751 -0.7157 -0.1194 0.5906 +42320TIP3 H237024 8.830 5.476 19.789 -0.8410 -0.6397 0.0710 +42321TIP3 OH237025 6.426 4.334 19.742 0.1289 0.1699 0.5600 +42321TIP3 H137026 6.443 4.301 19.830 0.3284 -0.1954 0.3855 +42321TIP3 H237027 6.400 4.426 19.755 -1.4678 -0.3337 1.1382 +42322TIP3 OH237028 5.283 3.234 19.673 0.1752 0.0751 0.0441 +42322TIP3 H137029 5.231 3.171 19.723 1.2796 -1.6428 -0.8694 +42322TIP3 H237030 5.263 3.319 19.713 -1.1004 -0.8785 1.5535 +42323TIP3 OH237031 9.601 2.775 2.034 -0.1385 -0.3345 -0.3829 +42323TIP3 H137032 9.643 2.689 2.024 -1.3977 -0.9300 -0.6621 +42323TIP3 H237033 9.671 2.831 2.068 0.9886 -1.2024 -1.1800 +42324TIP3 OH237034 3.646 2.236 19.095 -0.3352 -0.0636 0.1251 +42324TIP3 H137035 3.698 2.185 19.033 -0.5635 -0.8826 0.6013 +42324TIP3 H237036 3.680 2.211 19.181 -1.0684 -0.0970 0.4052 +42325TIP3 OH237037 7.547 1.426 1.744 0.7851 -0.0479 -0.5589 +42325TIP3 H137038 7.632 1.408 1.704 1.4809 0.5467 0.6231 +42325TIP3 H237039 7.535 1.355 1.807 0.8061 0.3585 -0.0986 +42326TIP3 OH237040 7.333 11.054 1.847 -0.4641 0.2801 -0.0589 +42326TIP3 H137041 7.281 11.129 1.819 2.0887 1.1418 -2.9754 +42326TIP3 H237042 7.420 11.090 1.864 0.9258 -2.0153 -1.8537 +42327TIP3 OH237043 6.690 2.725 20.051 -0.4494 0.7139 0.1859 +42327TIP3 H137044 6.681 2.769 19.966 1.4424 -0.2621 -0.5751 +42327TIP3 H237045 6.600 2.718 20.084 -1.4231 -0.1583 -2.4138 +42328TIP3 OH237046 8.568 0.870 1.756 0.0333 0.4900 0.4656 +42328TIP3 H137047 8.596 0.905 1.840 -1.4009 0.8338 0.8406 +42328TIP3 H237048 8.644 0.878 1.699 1.4615 -0.9849 2.0623 +42329TIP3 OH237049 8.413 11.036 0.837 -0.6784 -0.9390 0.1599 +42329TIP3 H137050 8.406 10.947 0.872 0.1651 -1.3906 -0.7853 +42329TIP3 H237051 8.344 11.042 0.771 0.0636 -1.3140 -0.6526 +42330TIP3 OH237052 7.226 9.060 19.784 -0.6181 0.7010 0.1873 +42330TIP3 H137053 7.306 9.009 19.775 -1.6028 -1.0282 0.7127 +42330TIP3 H237054 7.254 9.151 19.772 1.2893 0.1006 -0.2942 +42331TIP3 OH237055 3.424 7.610 21.579 -0.7349 0.0406 0.4030 +42331TIP3 H137056 3.473 7.544 21.531 -0.5609 0.7803 -0.4579 +42331TIP3 H237057 3.335 7.604 21.545 -0.8515 -0.1339 0.7323 +42332TIP3 OH237058 5.647 1.417 19.563 -0.6261 0.6156 0.6497 +42332TIP3 H137059 5.655 1.398 19.656 -2.6863 -2.1750 0.4077 +42332TIP3 H237060 5.616 1.507 19.559 1.7289 1.6018 2.4714 +42333TIP3 OH237061 9.242 0.446 20.444 -0.1691 -0.1722 -0.4355 +42333TIP3 H137062 9.217 0.520 20.389 -1.3563 -0.4235 -0.2524 +42333TIP3 H237063 9.238 0.370 20.386 -0.8865 -0.3600 -0.1492 +42334TIP3 OH237064 5.533 9.244 22.212 0.1040 -0.1483 -0.5904 +42334TIP3 H137065 5.557 9.163 22.167 0.2299 -0.0402 -0.7175 +42334TIP3 H237066 5.610 9.300 22.205 -0.4093 0.4585 -1.5964 +42335TIP3 OH237067 3.076 3.721 21.905 0.3398 0.0822 0.3391 +42335TIP3 H137068 3.023 3.801 21.902 -0.8308 -0.6954 -0.3666 +42335TIP3 H237069 3.166 3.753 21.915 -0.0301 1.5128 -0.6204 +42336TIP3 OH237070 3.252 10.945 18.359 -0.4319 -0.4532 -0.9185 +42336TIP3 H137071 3.289 10.998 18.287 -2.5135 1.4865 -0.6866 +42336TIP3 H237072 3.179 10.898 18.318 -2.0332 1.1468 -0.0516 +42337TIP3 OH237073 6.008 9.422 20.532 -0.2863 -0.1308 0.1021 +42337TIP3 H137074 6.074 9.421 20.601 1.5440 0.9167 -1.5110 +42337TIP3 H237075 6.004 9.331 20.501 -0.9094 -0.5449 1.3434 +42338TIP3 OH237076 3.301 9.480 19.364 0.6678 -0.0743 0.2626 +42338TIP3 H137077 3.221 9.528 19.385 1.2282 -0.1868 3.0702 +42338TIP3 H237078 3.352 9.540 19.310 0.0849 1.3425 1.2195 +42339TIP3 OH237079 2.472 11.615 2.403 -0.6496 0.6436 -0.2196 +42339TIP3 H137080 2.407 11.577 2.345 -2.0523 1.7757 0.5397 +42339TIP3 H237081 2.537 11.546 2.416 -1.2202 -0.2027 -1.7222 +42340TIP3 OH237082 8.920 6.858 1.565 -0.1496 0.3487 -0.1126 +42340TIP3 H137083 8.955 6.776 1.599 0.9225 0.6422 -0.4630 +42340TIP3 H237084 8.871 6.896 1.638 1.7841 0.7910 1.0232 +42341TIP3 OH237085 9.637 7.366 1.016 -0.5054 -0.5916 -0.2087 +42341TIP3 H137086 9.565 7.424 1.042 1.1661 0.9849 1.1937 +42341TIP3 H237087 9.640 7.301 1.086 0.5080 0.3898 0.6886 +42342TIP3 OH237088 6.535 1.413 0.449 -0.0959 0.3548 0.0048 +42342TIP3 H137089 6.457 1.441 0.401 -0.7490 -0.2777 0.6619 +42342TIP3 H237090 6.584 1.494 0.465 0.0266 0.5999 -1.5062 +42343TIP3 OH237091 4.117 4.034 21.641 -0.2011 0.5601 0.3237 +42343TIP3 H137092 4.061 3.980 21.696 0.2624 -0.3061 -0.0262 +42343TIP3 H237093 4.119 3.989 21.557 -0.3863 1.5251 -0.2111 +42344TIP3 OH237094 8.740 6.244 19.955 -0.2215 -1.0442 -0.2158 +42344TIP3 H137095 8.724 6.279 19.867 -0.0484 -0.7460 -0.1287 +42344TIP3 H237096 8.833 6.223 19.956 -0.1971 -0.9262 -0.0582 +42345TIP3 OH237097 2.044 11.242 1.996 0.8906 -0.3320 0.1508 +42345TIP3 H137098 2.091 11.292 1.929 0.4166 0.4702 0.3966 +42345TIP3 H237099 1.997 11.174 1.946 1.6541 -0.6274 -0.1736 +42346TIP3 OH237100 4.580 5.833 19.679 -0.9328 0.6466 0.0256 +42346TIP3 H137101 4.595 5.922 19.711 -0.5715 0.9286 -0.8988 +42346TIP3 H237102 4.666 5.804 19.649 -1.0608 -0.0021 0.2791 +42347TIP3 OH237103 3.623 0.851 2.585 -0.0164 -0.2016 -0.8277 +42347TIP3 H137104 3.567 0.838 2.661 0.9979 -0.1144 -0.0347 +42347TIP3 H237105 3.708 0.877 2.622 0.6419 -0.6487 -1.9657 +42348TIP3 OH237106 9.694 1.870 0.223 0.0175 0.0750 -0.3508 +42348TIP3 H137107 9.731 1.783 0.208 1.0897 0.5393 -0.4779 +42348TIP3 H237108 9.637 1.858 0.300 0.1664 -0.7305 -0.3537 +42349TIP3 OH237109 6.975 8.298 3.248 0.2393 -0.5365 0.2938 +42349TIP3 H137110 6.975 8.276 3.155 0.9663 -0.4459 0.2666 +42349TIP3 H237111 6.970 8.393 3.251 -0.1944 -0.5599 0.3569 +42350TIP3 OH237112 1.455 11.228 2.595 -0.3240 0.1177 0.5507 +42350TIP3 H137113 1.446 11.321 2.615 1.0333 0.5403 -0.7208 +42350TIP3 H237114 1.548 11.209 2.605 -0.3123 -0.7090 -0.8090 +42351TIP3 OH237115 0.289 8.097 22.089 -0.3025 0.2289 -0.0972 +42351TIP3 H137116 0.215 8.134 22.041 0.1071 0.3558 -0.6258 +42351TIP3 H237117 0.287 8.142 22.174 -1.4061 -0.4529 0.2622 +42352TIP3 OH237118 3.784 0.179 21.259 -0.2871 -0.1197 0.2476 +42352TIP3 H137119 3.813 0.185 21.350 -0.5894 0.1824 0.3242 +42352TIP3 H237120 3.762 0.086 21.248 0.0856 -0.2263 0.3772 +42353TIP3 OH237121 0.627 8.752 21.091 -0.3521 -0.1015 0.2067 +42353TIP3 H137122 0.579 8.775 21.171 2.4104 -0.9346 2.2721 +42353TIP3 H237123 0.596 8.665 21.068 -1.2553 0.1915 0.2977 +42354TIP3 OH237124 3.353 6.004 20.723 -0.0979 -0.0395 0.3010 +42354TIP3 H137125 3.361 6.038 20.634 -0.0180 -0.9195 -0.0424 +42354TIP3 H237126 3.387 6.074 20.779 1.1293 0.0007 -0.4589 +42355TIP3 OH237127 10.917 8.488 2.357 0.0299 -0.2290 0.2386 +42355TIP3 H137128 10.966 8.406 2.351 0.9580 0.3636 -0.4608 +42355TIP3 H237129 10.859 8.487 2.281 1.8148 0.8719 -1.1988 +42356TIP3 OH237130 0.826 2.000 21.186 -0.1242 -0.0655 0.6277 +42356TIP3 H137131 0.804 1.918 21.231 0.0175 0.0841 0.9793 +42356TIP3 H237132 0.847 1.974 21.097 0.5171 -0.4939 0.8940 +42357TIP3 OH237133 5.173 8.570 21.876 -0.1962 -0.4600 -0.7433 +42357TIP3 H137134 5.209 8.487 21.845 2.5717 -0.3099 1.6950 +42357TIP3 H237135 5.135 8.549 21.961 -1.4878 0.4254 -1.0585 +42358TIP3 OH237136 7.390 3.747 1.247 -0.4374 -0.1817 -0.3749 +42358TIP3 H137137 7.383 3.654 1.268 -0.5893 0.0421 0.6014 +42358TIP3 H237138 7.334 3.791 1.312 -1.7687 0.4703 -1.8953 +42359TIP3 OH237139 10.187 3.858 8.484 -0.5297 -0.1385 0.9055 +42359TIP3 H137140 10.160 3.839 8.574 -1.1260 0.2082 0.8072 +42359TIP3 H237141 10.271 3.902 8.493 0.5767 -2.1835 1.1758 +42360TIP3 OH237142 4.548 3.082 21.513 -0.3831 -0.0312 -0.0089 +42360TIP3 H137143 4.472 3.138 21.500 -1.4059 -1.3948 -0.1130 +42360TIP3 H237144 4.519 2.995 21.486 0.7326 -0.8914 1.4196 +42361TIP3 OH237145 7.127 8.442 1.665 0.5297 0.6027 0.1199 +42361TIP3 H137146 7.140 8.408 1.754 1.6489 1.7909 0.4432 +42361TIP3 H237147 7.063 8.513 1.675 -0.4929 -0.2322 -0.2839 +42362TIP3 OH237148 5.534 4.761 19.257 -0.1884 -0.2785 -0.4974 +42362TIP3 H137149 5.595 4.756 19.330 -0.4937 1.8809 -0.0305 +42362TIP3 H237150 5.585 4.800 19.186 -0.4900 -0.3212 -0.7392 +42363TIP3 OH237151 5.689 4.279 20.689 0.4756 0.0248 0.1320 +42363TIP3 H137152 5.774 4.323 20.684 0.0460 0.8656 -0.0314 +42363TIP3 H237153 5.637 4.321 20.620 -0.1415 -0.3166 0.3873 +42364TIP3 OH237154 1.811 9.362 21.059 0.2333 -0.1069 -0.1478 +42364TIP3 H137155 1.854 9.279 21.036 2.3081 1.0979 -0.8593 +42364TIP3 H237156 1.872 9.404 21.120 -0.7471 0.9445 0.1196 +42365TIP3 OH237157 0.067 0.855 8.339 0.2228 -0.1805 -0.1590 +42365TIP3 H137158 0.062 0.782 8.278 -0.7959 -1.4311 1.3301 +42365TIP3 H237159 -0.024 0.872 8.363 0.5155 1.0240 0.1540 +42366TIP3 OH237160 5.480 5.031 0.739 0.4954 0.4509 0.6755 +42366TIP3 H137161 5.526 4.995 0.815 -0.5889 0.4341 1.3453 +42366TIP3 H237162 5.391 4.997 0.747 0.4016 0.3207 -0.7059 +42367TIP3 OH237163 10.202 0.306 21.025 0.1959 -0.2642 -0.2162 +42367TIP3 H137164 10.153 0.374 20.978 1.0269 1.3125 1.1130 +42367TIP3 H237165 10.294 0.332 21.017 0.3814 0.0968 2.2521 +42368TIP3 OH237166 6.322 4.226 0.495 0.0607 0.0985 0.0598 +42368TIP3 H137167 6.417 4.236 0.497 0.0998 0.2448 -1.2309 +42368TIP3 H237168 6.288 4.316 0.493 -0.0609 0.0495 -0.2601 +42369TIP3 OH237169 8.910 9.030 20.089 -0.4264 0.1574 -0.0022 +42369TIP3 H137170 8.924 9.104 20.148 0.7641 0.0306 -0.0906 +42369TIP3 H237171 8.964 9.050 20.012 0.3245 -1.0272 0.1872 +42370TIP3 OH237172 6.588 9.779 1.139 0.1478 0.0379 0.2997 +42370TIP3 H137173 6.637 9.853 1.174 -0.9220 0.1424 1.6241 +42370TIP3 H237174 6.534 9.816 1.070 1.6768 -0.0353 -1.0108 +42371TIP3 OH237175 10.718 6.554 21.512 0.0703 -0.2359 0.3931 +42371TIP3 H137176 10.740 6.609 21.588 -1.4203 0.2159 0.5264 +42371TIP3 H237177 10.680 6.615 21.449 -0.0739 -0.8467 -0.1137 +42372TIP3 OH237178 1.678 2.507 0.061 -0.2583 0.0368 -0.1047 +42372TIP3 H137179 1.770 2.527 0.044 -0.2654 0.5938 0.4954 +42372TIP3 H237180 1.630 2.565 0.001 -0.2339 0.5080 0.3193 +42373TIP3 OH237181 10.576 0.629 1.826 -0.4718 0.0221 0.3556 +42373TIP3 H137182 10.602 0.603 1.737 -1.5324 1.1554 -0.3249 +42373TIP3 H237183 10.504 0.570 1.848 -0.0158 -0.4538 0.5986 +42374TIP3 OH237184 10.960 6.749 21.192 0.1358 -0.1183 -0.2163 +42374TIP3 H137185 10.991 6.700 21.268 -4.1691 -0.1317 1.8677 +42374TIP3 H237186 10.912 6.684 21.140 -0.6730 0.6997 -0.5256 +42375TIP3 OH237187 10.534 9.267 6.917 0.1198 0.3130 -1.1938 +42375TIP3 H137188 10.523 9.183 6.872 -0.9225 -0.5543 0.5977 +42375TIP3 H237189 10.457 9.318 6.891 -0.4511 -0.1650 -0.4646 +42376TIP3 OH237190 8.538 9.296 3.332 -0.3436 -0.9628 0.0481 +42376TIP3 H137191 8.570 9.216 3.373 0.5281 -0.1760 0.9301 +42376TIP3 H237192 8.451 9.272 3.299 -0.7409 -1.8475 1.6416 +42377TIP3 OH237193 0.318 2.421 18.621 -0.1763 0.0549 -0.4696 +42377TIP3 H137194 0.270 2.500 18.647 2.5043 1.1993 1.6066 +42377TIP3 H237195 0.321 2.368 18.700 -0.3794 -1.2717 -1.3330 +42378TIP3 OH237196 3.222 2.928 19.700 -0.0957 -0.2388 0.6466 +42378TIP3 H137197 3.243 2.889 19.615 -1.5163 0.3593 -0.0245 +42378TIP3 H237198 3.174 3.008 19.677 -0.9747 -0.3506 2.0130 +42379TIP3 OH237199 8.267 4.393 20.936 -0.0366 0.1699 -0.1227 +42379TIP3 H137200 8.335 4.388 20.868 0.6901 -0.6751 0.6405 +42379TIP3 H237201 8.307 4.354 21.013 -1.3237 -0.1578 0.4129 +42380TIP3 OH237202 10.128 11.301 20.974 0.3292 0.3276 -0.0919 +42380TIP3 H137203 10.103 11.387 20.941 0.2253 0.4526 0.3042 +42380TIP3 H237204 10.199 11.320 21.036 1.1495 0.0172 -0.9211 +42381TIP3 OH237205 3.897 9.690 20.624 -0.0455 -0.1545 0.5233 +42381TIP3 H137206 3.823 9.671 20.565 1.2561 -0.0954 -1.2203 +42381TIP3 H237207 3.882 9.634 20.700 -1.6049 -0.5228 -0.0100 +42382TIP3 OH237208 6.454 9.080 2.739 -0.2794 -0.2879 -0.4774 +42382TIP3 H137209 6.450 9.175 2.753 -0.8317 -0.4106 0.2403 +42382TIP3 H237210 6.548 9.060 2.740 -0.1028 0.3944 -1.7070 +42383TIP3 OH237211 8.175 8.521 20.029 0.8359 0.3962 -0.2286 +42383TIP3 H137212 8.244 8.503 19.965 1.1528 1.2047 -0.1229 +42383TIP3 H237213 8.171 8.616 20.034 1.1158 0.3610 1.2521 +42384TIP3 OH237214 5.855 2.493 21.429 0.0170 -0.0398 -0.3099 +42384TIP3 H137215 5.860 2.550 21.353 -0.0413 0.4444 0.0442 +42384TIP3 H237216 5.766 2.503 21.461 1.0861 3.0795 2.3015 +42385TIP3 OH237217 1.940 2.960 22.165 0.2393 0.3193 -0.3201 +42385TIP3 H137218 1.913 2.899 22.234 0.2299 0.1661 -0.4574 +42385TIP3 H237219 2.005 2.911 22.114 0.9628 0.7682 0.1519 +42386TIP3 OH237220 6.407 0.401 0.893 -0.2252 -0.2652 -0.1938 +42386TIP3 H137221 6.379 0.464 0.827 2.5030 1.4612 0.1644 +42386TIP3 H237222 6.344 0.411 0.964 -1.0645 0.4842 -1.0158 +42387TIP3 OH237223 5.850 9.010 21.619 -0.3708 0.0730 -0.3628 +42387TIP3 H137224 5.789 8.953 21.665 0.1025 0.9472 1.4511 +42387TIP3 H237225 5.810 9.097 21.623 0.7103 0.5694 0.4225 +42388TIP3 OH237226 0.832 1.874 21.848 -0.0291 0.3893 0.3366 +42388TIP3 H137227 0.926 1.861 21.834 0.1238 1.3653 0.3767 +42388TIP3 H237228 0.792 1.790 21.824 0.9336 -0.3270 1.1539 +42389TIP3 OH237229 6.340 2.166 20.972 -0.5478 -0.2350 -0.2423 +42389TIP3 H137230 6.294 2.248 20.991 1.7145 1.4328 -1.4360 +42389TIP3 H237231 6.391 2.184 20.893 -0.6031 -3.1073 -1.0623 +42390TIP3 OH237232 5.210 3.085 1.937 0.2638 -0.1351 -0.5308 +42390TIP3 H137233 5.155 3.156 1.903 2.8452 2.5953 0.4981 +42390TIP3 H237234 5.231 3.032 1.860 -0.3387 1.2445 -1.6982 +42391TIP3 OH237235 10.144 3.218 20.468 0.3610 0.2827 -0.0584 +42391TIP3 H137236 10.184 3.138 20.501 1.6265 -0.3195 -2.7448 +42391TIP3 H237237 10.195 3.240 20.390 -1.4550 2.3825 -0.7729 +42392TIP3 OH237238 9.913 6.382 21.416 0.0129 -0.3805 0.2254 +42392TIP3 H137239 9.929 6.451 21.352 -0.0619 -1.0970 -0.5882 +42392TIP3 H237240 9.921 6.425 21.501 1.5906 0.2818 -0.2221 +42393TIP3 OH237241 9.631 6.710 22.112 -0.5782 -0.0143 0.2916 +42393TIP3 H137242 9.564 6.751 22.167 0.4421 -0.1805 1.7011 +42393TIP3 H237243 9.697 6.679 22.173 -0.2234 -1.7737 -0.9193 +42394TIP3 OH237244 11.127 0.377 2.175 -0.4349 0.4213 -0.1323 +42394TIP3 H137245 11.147 0.386 2.082 0.2639 0.1235 -0.0169 +42394TIP3 H237246 11.162 0.458 2.214 -0.4033 0.3811 -0.0779 +42395TIP3 OH237247 3.249 0.783 0.460 0.4951 0.1634 0.9595 +42395TIP3 H137248 3.275 0.872 0.439 1.1142 0.0376 1.1735 +42395TIP3 H237249 3.215 0.788 0.549 1.6031 -0.0109 1.4047 +42396TIP3 OH237250 2.657 9.327 2.968 0.2094 -0.3655 0.0908 +42396TIP3 H137251 2.622 9.239 2.982 1.1925 -0.5364 1.7116 +42396TIP3 H237252 2.655 9.368 3.054 0.9583 0.7503 -0.3948 +42397TIP3 OH237253 2.982 10.513 19.922 -0.3246 -0.4581 -0.1246 +42397TIP3 H137254 3.044 10.513 19.995 -0.7066 0.1475 0.2050 +42397TIP3 H237255 3.031 10.552 19.850 -0.5418 0.7259 0.3428 +42398TIP3 OH237256 3.539 10.103 1.088 -0.0146 -0.4911 -0.1529 +42398TIP3 H137257 3.568 10.016 1.060 -0.8176 -1.3193 1.4436 +42398TIP3 H237258 3.451 10.089 1.122 -0.4982 1.1278 -0.6486 +42399TIP3 OH237259 7.309 8.707 1.503 -0.2728 0.2123 0.2079 +42399TIP3 H137260 7.267 8.763 1.568 0.8503 0.4504 0.7541 +42399TIP3 H237261 7.371 8.764 1.458 -2.0251 0.4147 -2.0816 +42400TIP3 OH237262 3.618 2.166 19.710 0.1477 0.0202 -0.2981 +42400TIP3 H137263 3.550 2.178 19.777 -1.0584 -0.3320 -1.4299 +42400TIP3 H237264 3.678 2.102 19.749 -1.3228 -1.3069 -0.0832 +42401TIP3 OH237265 7.516 5.092 2.097 0.4401 -0.6570 -0.1402 +42401TIP3 H137266 7.492 5.141 2.018 0.5916 -0.0646 0.1736 +42401TIP3 H237267 7.433 5.066 2.135 0.3722 -2.3337 -1.3274 +42402TIP3 OH237268 2.314 0.717 1.010 -0.5769 -0.2499 -0.1715 +42402TIP3 H137269 2.361 0.653 0.957 0.1161 -1.3100 1.6217 +42402TIP3 H237270 2.287 0.668 1.088 -0.4399 1.5040 1.0321 +42403TIP3 OH237271 9.908 5.504 0.610 0.7143 0.3204 -0.0096 +42403TIP3 H137272 9.976 5.441 0.587 1.0915 1.3209 -1.8361 +42403TIP3 H237273 9.924 5.524 0.702 1.6130 -0.9656 0.1458 +42404TIP3 OH237274 5.750 0.081 3.044 0.4870 -0.2093 -0.1432 +42404TIP3 H137275 5.737 0.088 2.949 0.0692 -0.9461 -0.1489 +42404TIP3 H237276 5.763 0.171 3.073 0.9547 -0.0034 -0.9439 +42405TIP3 OH237277 11.544 9.503 18.783 -0.2103 0.0328 -0.3666 +42405TIP3 H137278 11.510 9.514 18.694 -0.3835 0.0292 -0.3021 +42405TIP3 H237279 11.468 9.518 18.839 0.3403 2.2611 -0.1170 +42406TIP3 OH237280 3.149 7.982 0.403 -0.0565 0.0951 -0.6036 +42406TIP3 H137281 3.063 7.978 0.361 -0.8360 -2.0145 1.0288 +42406TIP3 H237282 3.144 8.059 0.460 -0.2867 0.8272 -1.5748 +42407TIP3 OH237283 7.398 6.701 21.963 -0.2408 -0.4980 0.3330 +42407TIP3 H137284 7.335 6.643 22.006 -0.5409 -0.8751 -0.5701 +42407TIP3 H237285 7.352 6.784 21.954 0.5032 0.2032 2.4318 +42408TIP3 OH237286 7.999 3.033 4.165 0.2527 0.2112 -0.3752 +42408TIP3 H137287 8.066 3.094 4.133 -0.8550 1.4458 -0.4319 +42408TIP3 H237288 8.044 2.980 4.230 1.7548 -0.2266 -1.6936 +42409TIP3 OH237289 2.162 3.638 1.121 0.2889 1.1950 -0.0812 +42409TIP3 H137290 2.204 3.561 1.160 1.0484 2.7103 2.2758 +42409TIP3 H237291 2.233 3.681 1.072 0.4390 1.5623 0.4550 +42410TIP3 OH237292 10.163 2.942 0.661 -0.0425 0.4214 0.7470 +42410TIP3 H137293 10.078 2.986 0.656 -0.1760 0.0998 -0.0279 +42410TIP3 H237294 10.211 2.990 0.728 -0.2407 1.6440 0.0574 +42411TIP3 OH237295 3.389 3.550 22.345 0.2182 -0.5057 -0.6447 +42411TIP3 H137296 3.374 3.561 22.252 -0.3626 -0.4537 -0.5471 +42411TIP3 H237297 3.377 3.456 22.361 2.1210 -0.8409 -0.9269 +42412TIP3 OH237298 2.711 10.703 0.221 0.0779 -0.4837 0.1691 +42412TIP3 H137299 2.652 10.717 0.147 -0.5958 -0.9540 0.6076 +42412TIP3 H237300 2.728 10.609 0.221 2.1778 -0.1657 -0.9491 +42413TIP3 OH237301 5.791 6.689 0.689 0.0524 -0.2960 0.1091 +42413TIP3 H137302 5.868 6.674 0.744 2.0777 0.1071 -2.3794 +42413TIP3 H237303 5.770 6.782 0.703 0.8593 -0.0635 -0.1219 +42414TIP3 OH237304 2.975 3.920 0.927 0.8195 0.2287 0.1720 +42414TIP3 H137305 3.061 3.946 0.961 1.5119 -1.6946 0.0165 +42414TIP3 H237306 2.995 3.872 0.846 -0.4144 -0.1092 0.0459 +42415TIP3 OH237307 10.088 0.903 0.101 -0.3736 0.1481 0.9559 +42415TIP3 H137308 10.135 0.819 0.102 0.0978 0.4037 2.3098 +42415TIP3 H237309 10.080 0.924 0.008 -0.6270 -1.4584 0.5786 +42416TIP3 OH237310 1.315 11.327 20.889 -0.0934 -0.0001 -0.1008 +42416TIP3 H137311 1.396 11.291 20.925 2.1690 1.1083 -3.5569 +42416TIP3 H237312 1.268 11.251 20.854 0.0078 -0.5297 0.8954 +42417TIP3 OH237313 5.579 0.427 21.290 0.1695 -0.1940 -0.2403 +42417TIP3 H137314 5.582 0.522 21.300 1.9629 -0.2562 0.2749 +42417TIP3 H237315 5.502 0.410 21.236 -0.7833 1.4599 0.5512 +42418TIP3 OH237316 3.710 8.765 21.739 0.1865 -0.3132 -0.0984 +42418TIP3 H137317 3.747 8.796 21.656 0.3239 -0.8907 -0.2579 +42418TIP3 H237318 3.756 8.816 21.806 1.2434 -0.9777 -0.2931 +42419TIP3 OH237319 2.488 5.122 3.107 -0.6131 0.2427 -0.0358 +42419TIP3 H137320 2.437 5.201 3.093 -2.0910 -0.6281 0.2839 +42419TIP3 H237321 2.475 5.070 3.028 2.1126 1.1738 -1.2342 +42420TIP3 OH237322 7.149 9.468 21.281 0.4471 0.3073 -1.0146 +42420TIP3 H137323 7.220 9.407 21.261 1.9068 0.8862 1.8771 +42420TIP3 H237324 7.078 9.412 21.313 0.8294 -0.0487 -0.7814 +42421TIP3 OH237325 8.254 6.015 0.862 0.2482 0.1036 0.0483 +42421TIP3 H137326 8.330 6.010 0.805 -0.4866 3.0392 -1.3889 +42421TIP3 H237327 8.290 6.020 0.951 1.5974 -0.3467 -0.4575 +42422TIP3 OH237328 2.662 2.100 1.730 0.0468 0.0856 -0.6213 +42422TIP3 H137329 2.670 2.012 1.768 1.2873 -0.2086 -1.5153 +42422TIP3 H237330 2.689 2.089 1.639 1.5350 1.6317 -0.4104 +42423TIP3 OH237331 8.568 0.519 20.300 0.7430 -0.0509 0.5434 +42423TIP3 H137332 8.575 0.457 20.227 -0.6859 0.9413 -0.4707 +42423TIP3 H237333 8.486 0.497 20.343 -0.1352 1.5591 -0.2518 +42424TIP3 OH237334 6.236 10.740 22.354 -0.4250 -0.1115 -0.3510 +42424TIP3 H137335 6.242 10.697 22.268 -1.7401 -0.7908 -0.1317 +42424TIP3 H237336 6.326 10.742 22.386 -0.1106 -1.2267 -1.0972 +42425TIP3 OH237337 5.810 8.770 22.044 -0.1026 -0.5127 -0.0486 +42425TIP3 H137338 5.751 8.844 22.051 0.2063 -0.4241 3.8555 +42425TIP3 H237339 5.760 8.696 22.079 0.3317 -1.7190 -1.8294 +42426TIP3 OH237340 6.161 10.780 1.352 0.1101 -0.4098 -0.2024 +42426TIP3 H137341 6.093 10.738 1.300 0.9144 -1.9335 -0.0892 +42426TIP3 H237342 6.178 10.718 1.423 0.3974 0.7468 0.7701 +42427TIP3 OH237343 3.423 4.934 0.229 -0.0076 -0.0579 -0.7597 +42427TIP3 H137344 3.387 4.859 0.276 -0.3815 0.2090 -0.6094 +42427TIP3 H237345 3.419 5.006 0.292 0.3422 0.0905 -0.9034 +42428TIP3 OH237346 6.407 8.407 3.400 -0.2317 0.2645 -0.5235 +42428TIP3 H137347 6.503 8.401 3.394 -0.1950 -0.7201 0.6037 +42428TIP3 H237348 6.376 8.346 3.333 -0.0219 -0.5286 0.0715 +42429TIP3 OH237349 3.382 6.718 0.040 -0.4175 -0.0573 -0.1206 +42429TIP3 H137350 3.341 6.653 0.097 0.0129 -0.2680 -0.0484 +42429TIP3 H237351 3.309 6.753 -0.012 -0.5302 -1.3737 -0.9267 +42430TIP3 OH237352 1.397 2.317 19.630 -0.2606 0.5710 -0.1842 +42430TIP3 H137353 1.459 2.387 19.611 -0.5357 1.0130 0.5033 +42430TIP3 H237354 1.336 2.354 19.694 0.0227 -0.5022 0.7585 +42431TIP3 OH237355 8.819 2.407 2.177 -0.1701 0.1574 -0.2264 +42431TIP3 H137356 8.758 2.446 2.114 -0.9728 -0.5037 0.1201 +42431TIP3 H237357 8.854 2.482 2.226 -0.3480 0.5844 -0.7398 +42432TIP3 OH237358 3.001 4.380 19.060 0.4847 -0.1191 -0.3243 +42432TIP3 H137359 2.944 4.305 19.042 0.4193 -0.7482 2.1902 +42432TIP3 H237360 2.951 4.435 19.121 2.0408 -0.0637 0.9800 +42433TIP3 OH237361 1.018 8.761 21.443 -0.0056 0.4504 0.2654 +42433TIP3 H137362 1.012 8.833 21.380 0.4991 -0.8722 -1.3905 +42433TIP3 H237363 0.934 8.715 21.436 0.6164 -0.6161 -0.6747 +42434TIP3 OH237364 6.919 10.603 19.958 0.3018 -0.0435 0.3447 +42434TIP3 H137365 6.841 10.580 20.009 -1.2224 -0.3529 -1.9610 +42434TIP3 H237366 6.976 10.646 20.021 -2.5829 2.1254 1.7475 +42435TIP3 OH237367 7.835 9.782 1.406 -0.2880 0.2099 -0.1638 +42435TIP3 H137368 7.838 9.863 1.458 -0.6675 -0.6785 1.2951 +42435TIP3 H237369 7.752 9.741 1.430 -0.2840 -0.4247 -1.1868 +42436TIP3 OH237370 2.983 6.088 1.769 0.4004 -0.2363 -0.4587 +42436TIP3 H137371 3.000 6.180 1.789 -0.2292 -0.3247 0.5347 +42436TIP3 H237372 3.001 6.081 1.676 0.7820 0.8205 -0.4854 +42437TIP3 OH237373 5.388 3.823 19.965 -0.1766 -0.1486 -0.0138 +42437TIP3 H137374 5.328 3.857 20.032 -0.0637 -1.3486 0.7155 +42437TIP3 H237375 5.469 3.873 19.979 0.3768 -1.4644 1.8251 +42438TIP3 OH237376 7.423 4.217 2.710 0.2981 0.4482 0.0642 +42438TIP3 H137377 7.456 4.171 2.788 -0.7640 0.4801 0.5458 +42438TIP3 H237378 7.459 4.167 2.636 1.8156 0.7692 0.5409 +42439TIP3 OH237379 2.522 6.632 1.143 -0.6635 -0.1781 0.2157 +42439TIP3 H137380 2.470 6.607 1.066 -0.3155 -0.5557 0.0958 +42439TIP3 H237381 2.601 6.579 1.136 -1.1128 -1.0750 1.4326 +42440TIP3 OH237382 2.845 9.701 0.650 0.2132 0.0861 -0.3924 +42440TIP3 H137383 2.878 9.791 0.649 0.9313 -0.1580 -1.8626 +42440TIP3 H237384 2.900 9.655 0.586 -0.4453 -1.2945 -0.0057 +42441TIP3 OH237385 10.589 10.497 1.563 -0.1809 0.2544 0.0865 +42441TIP3 H137386 10.562 10.551 1.489 0.1861 1.0927 0.5552 +42441TIP3 H237387 10.565 10.548 1.640 -1.4712 -1.0500 0.5792 +42442TIP3 OH237388 3.454 3.172 21.443 0.4829 -0.2014 -0.3316 +42442TIP3 H137389 3.442 3.265 21.458 0.8405 -0.3637 1.1163 +42442TIP3 H237390 3.411 3.155 21.359 -0.9416 0.9664 0.1293 +42443TIP3 OH237391 7.883 2.555 21.294 -0.2351 0.0363 -0.0296 +42443TIP3 H137392 7.976 2.563 21.313 -0.5843 1.9937 1.0726 +42443TIP3 H237393 7.839 2.576 21.376 -1.6751 0.1976 -0.8009 +42444TIP3 OH237394 7.742 1.162 1.163 -0.2864 0.0067 0.5228 +42444TIP3 H137395 7.671 1.121 1.214 -1.8452 0.5849 -1.0807 +42444TIP3 H237396 7.822 1.137 1.210 -1.5965 0.5091 3.2375 +42445TIP3 OH237397 7.954 0.536 1.189 0.8728 0.2029 0.2971 +42445TIP3 H137398 7.985 0.546 1.278 1.0644 -1.9903 0.5193 +42445TIP3 H237399 7.859 0.522 1.197 0.3919 2.6496 -0.0951 +42446TIP3 OH237400 9.311 11.399 22.352 0.0519 0.5091 -0.3227 +42446TIP3 H137401 9.349 11.398 22.264 1.6818 0.1381 0.3559 +42446TIP3 H237402 9.385 11.413 22.410 -1.3124 3.3454 0.8868 +42447TIP3 OH237403 0.573 4.310 20.343 0.4428 0.2568 0.4344 +42447TIP3 H137404 0.499 4.290 20.401 0.1417 -0.2182 -0.0958 +42447TIP3 H237405 0.547 4.273 20.259 1.6452 -0.6653 0.4394 +42448TIP3 OH237406 4.607 7.361 20.160 0.1415 -0.1662 0.8653 +42448TIP3 H137407 4.681 7.312 20.196 0.0880 -0.2407 0.8744 +42448TIP3 H237408 4.643 7.411 20.087 -0.3369 -2.3287 -0.9495 +42449TIP3 OH237409 4.742 2.655 0.966 0.4637 0.1848 -0.1113 +42449TIP3 H137410 4.762 2.587 0.902 -0.7142 0.8333 -1.2015 +42449TIP3 H237411 4.655 2.686 0.942 0.2558 0.8949 1.4286 +42450TIP3 OH237412 9.460 11.138 20.572 0.1932 -0.1128 -0.9293 +42450TIP3 H137413 9.439 11.094 20.490 0.7729 -0.8776 -0.6763 +42450TIP3 H237414 9.376 11.149 20.616 0.0546 -1.1008 -0.9323 +42451TIP3 OH237415 3.397 10.116 21.201 0.2518 -0.6106 -0.7501 +42451TIP3 H137416 3.337 10.043 21.184 0.1372 -0.4307 -1.1264 +42451TIP3 H237417 3.387 10.133 21.295 0.8017 -1.5368 -0.5114 +42452TIP3 OH237418 8.222 10.940 1.456 0.2973 -0.0848 -0.3378 +42452TIP3 H137419 8.293 10.919 1.518 1.2632 2.7984 -0.2861 +42452TIP3 H237420 8.257 10.916 1.371 0.1132 -1.4156 -0.0594 +42453TIP3 OH237421 7.837 9.560 3.133 -0.1452 0.4475 -0.3981 +42453TIP3 H137422 7.837 9.466 3.149 0.8616 0.3566 -0.8371 +42453TIP3 H237423 7.892 9.571 3.055 0.7076 1.4863 0.3146 +42454TIP3 OH237424 2.025 10.402 2.097 0.5234 0.0962 -0.5089 +42454TIP3 H137425 2.001 10.492 2.077 -0.8950 -0.2816 -0.5769 +42454TIP3 H237426 2.002 10.353 2.017 0.3432 -0.4816 -0.1074 +42455TIP3 OH237427 4.142 -0.019 21.953 -0.3695 0.2795 -0.6161 +42455TIP3 H137428 4.139 0.002 22.046 1.3208 1.3672 -0.7661 +42455TIP3 H237429 4.166 0.063 21.911 3.3645 -1.0746 -1.5431 +42456TIP3 OH237430 9.555 11.479 20.714 -0.3025 0.5698 0.0225 +42456TIP3 H137431 9.525 11.569 20.701 1.7661 0.9214 -3.4039 +42456TIP3 H237432 9.650 11.484 20.708 0.0192 -1.6109 2.0815 +42457TIP3 OH237433 5.727 9.812 0.144 -0.5847 0.4571 0.3304 +42457TIP3 H137434 5.649 9.849 0.103 -0.9712 -0.8195 -0.1455 +42457TIP3 H237435 5.704 9.720 0.160 1.3897 -0.4007 -1.3799 +42458TIP3 OH237436 7.005 10.802 21.739 0.0263 -0.2816 -0.3420 +42458TIP3 H137437 7.093 10.838 21.739 0.2069 -0.7011 0.2174 +42458TIP3 H237438 6.948 10.876 21.718 0.5058 -0.0044 -0.6631 +42459TIP3 OH237439 6.441 0.287 20.193 -0.0356 -0.4115 -0.0242 +42459TIP3 H137440 6.457 0.290 20.099 1.4098 -1.1227 0.1697 +42459TIP3 H237441 6.346 0.281 20.201 -0.7704 4.7722 -1.2874 +42460TIP3 OH237442 8.425 4.233 2.149 0.1660 -0.2938 0.4218 +42460TIP3 H137443 8.492 4.289 2.190 -1.2129 0.4296 1.7923 +42460TIP3 H237444 8.388 4.183 2.222 0.1377 -1.7204 -0.5239 +42461TIP3 OH237445 0.836 0.695 3.164 0.4678 0.0379 0.3765 +42461TIP3 H137446 0.833 0.775 3.217 0.1616 0.0608 0.3279 +42461TIP3 H237447 0.881 0.631 3.219 -0.0007 0.0101 0.7337 +42462TIP3 OH237448 9.927 6.249 1.719 -0.0999 0.3256 0.3080 +42462TIP3 H137449 9.974 6.294 1.649 -0.1136 -1.3723 -0.8484 +42462TIP3 H237450 9.950 6.157 1.708 -1.7880 -0.2459 1.2184 +42463TIP3 OH237451 1.255 10.403 19.251 -0.0018 0.1015 0.2889 +42463TIP3 H137452 1.331 10.400 19.308 -0.4292 0.6259 0.8972 +42463TIP3 H237453 1.198 10.468 19.291 -0.1266 0.7882 -0.9519 +42464TIP3 OH237454 11.433 4.389 19.858 -0.3920 0.4810 -0.8595 +42464TIP3 H137455 11.369 4.430 19.801 -1.4037 -1.1151 -0.9643 +42464TIP3 H237456 11.448 4.453 19.927 -1.6184 1.1733 -1.1930 +42465TIP3 OH237457 4.293 0.878 1.591 0.0642 0.5130 -0.3150 +42465TIP3 H137458 4.333 0.957 1.627 -1.3550 0.6811 0.9872 +42465TIP3 H237459 4.338 0.864 1.508 0.9203 2.1989 -0.1754 +42466TIP3 OH237460 8.119 3.585 21.942 0.7150 0.2406 -0.2770 +42466TIP3 H137461 8.085 3.500 21.913 -1.7159 1.0886 -0.0750 +42466TIP3 H237462 8.068 3.606 22.020 3.4824 0.4833 1.6213 +42467TIP3 OH237463 1.471 3.029 18.103 -0.6576 0.5975 -0.3530 +42467TIP3 H137464 1.414 2.952 18.099 -2.4014 1.7636 0.8040 +42467TIP3 H237465 1.556 2.997 18.072 -1.4550 -1.6475 -0.4295 +42468TIP3 OH237466 3.677 5.710 20.892 0.1926 -0.3382 0.0755 +42468TIP3 H137467 3.691 5.780 20.956 3.3181 -0.5901 -0.1748 +42468TIP3 H237468 3.590 5.727 20.856 -0.2079 1.8612 1.8739 +42469TIP3 OH237469 6.731 11.183 22.252 -0.5137 0.1177 -0.0547 +42469TIP3 H137470 6.679 11.236 22.192 -1.0212 0.4864 0.6949 +42469TIP3 H237471 6.707 11.093 22.231 1.3914 0.0344 -2.3020 +42470TIP3 OH237472 5.790 1.393 19.335 0.1669 0.4929 -0.2268 +42470TIP3 H137473 5.878 1.417 19.364 0.1882 0.3638 -0.1873 +42470TIP3 H237474 5.738 1.393 19.416 0.4133 -0.7328 -0.0522 +42471TIP3 OH237475 6.039 10.304 2.356 -0.6416 -0.4828 -0.7942 +42471TIP3 H137476 6.055 10.373 2.292 -2.7702 0.4124 -0.4596 +42471TIP3 H237477 5.965 10.336 2.407 -0.7532 -2.3903 0.3300 +42472TIP3 OH237478 5.930 1.913 2.816 -0.3791 -0.2490 -0.0463 +42472TIP3 H137479 5.961 1.906 2.906 -1.3545 2.2002 0.5743 +42472TIP3 H237480 5.883 1.831 2.800 -0.8412 -0.4259 1.9574 +42473TIP3 OH237481 7.094 1.418 19.910 -0.4126 -0.0920 -0.3608 +42473TIP3 H137482 7.149 1.476 19.857 1.2999 -0.8468 0.5038 +42473TIP3 H237483 7.131 1.331 19.895 -0.4747 -0.4429 1.3480 +42474TIP3 OH237484 9.070 2.991 20.839 -0.6087 0.9423 -0.0292 +42474TIP3 H137485 9.002 2.930 20.867 -0.5736 0.9837 0.1505 +42474TIP3 H237486 9.047 3.013 20.749 0.3759 -0.7104 -0.7252 +42475TIP3 OH237487 3.694 5.844 19.843 -0.4716 -0.1327 -0.3290 +42475TIP3 H137488 3.663 5.785 19.912 0.5772 0.4976 0.7207 +42475TIP3 H237489 3.726 5.785 19.774 -0.7340 -0.7721 0.0809 +42476TIP3 OH237490 4.843 1.292 19.505 -0.1009 -0.2936 -0.3464 +42476TIP3 H137491 4.862 1.366 19.447 -2.5707 -0.0045 -0.8857 +42476TIP3 H237492 4.772 1.245 19.462 0.0660 -1.8540 0.9836 +42477TIP3 OH237493 2.001 11.088 21.575 -0.2695 -0.4237 0.9380 +42477TIP3 H137494 2.031 11.003 21.606 -2.3497 -2.0159 -1.1043 +42477TIP3 H237495 2.053 11.105 21.497 -1.2644 -0.9017 0.1370 +42478TIP3 OH237496 1.594 2.960 22.081 -0.0553 0.5331 -0.3297 +42478TIP3 H137497 1.643 2.882 22.106 -0.1280 0.3987 -0.6017 +42478TIP3 H237498 1.547 2.985 22.161 -0.3806 0.0412 -0.3589 +42479TIP3 OH237499 10.411 5.933 20.154 -0.1515 0.8511 -0.0062 +42479TIP3 H137500 10.363 5.962 20.076 0.2932 2.6489 0.3460 +42479TIP3 H237501 10.346 5.883 20.204 -0.3002 -0.8374 -1.7239 +42480TIP3 OH237502 8.751 4.646 19.159 -0.2957 -0.3043 -0.7858 +42480TIP3 H137503 8.693 4.595 19.216 -1.2934 0.6185 -0.9340 +42480TIP3 H237504 8.758 4.595 19.079 -0.7197 -0.5390 -0.6724 +42481TIP3 OH237505 7.293 1.609 2.695 0.1994 0.2583 0.8409 +42481TIP3 H137506 7.338 1.602 2.611 -1.6432 1.8149 -0.3754 +42481TIP3 H237507 7.243 1.528 2.701 -0.1955 0.4297 0.0666 +42482TIP3 OH237508 9.562 8.054 21.810 0.1565 0.4695 -0.2579 +42482TIP3 H137509 9.656 8.048 21.828 0.5351 1.7573 -1.6226 +42482TIP3 H237510 9.523 8.071 21.896 1.0720 -0.8252 0.4420 +42483TIP3 OH237511 4.016 7.231 0.145 0.3636 -0.9987 0.3486 +42483TIP3 H137512 4.063 7.236 0.061 1.1542 0.0076 0.8276 +42483TIP3 H237513 3.997 7.322 0.167 -0.0139 -1.2675 1.1663 +42484TIP3 OH237514 7.765 10.935 0.320 0.3707 0.1753 -0.1161 +42484TIP3 H137515 7.859 10.917 0.330 0.2783 0.4700 1.4126 +42484TIP3 H237516 7.732 10.940 0.409 -0.8863 1.2679 -0.6182 +42485TIP3 OH237517 8.361 11.224 19.786 0.2115 0.1637 -0.3072 +42485TIP3 H137518 8.349 11.136 19.750 2.0824 -0.9365 1.5601 +42485TIP3 H237519 8.452 11.247 19.766 -0.1379 1.5422 -0.4392 +42486TIP3 OH237520 0.263 5.341 20.030 0.3115 0.6046 -0.7838 +42486TIP3 H137521 0.249 5.258 19.985 0.0149 0.0126 0.3635 +42486TIP3 H237522 0.248 5.322 20.122 0.3932 1.9033 -0.4725 +42487TIP3 OH237523 6.630 5.593 20.595 -0.0748 0.2827 0.0336 +42487TIP3 H137524 6.643 5.549 20.679 -0.9468 -0.2571 -0.1036 +42487TIP3 H237525 6.707 5.649 20.586 0.2147 0.0733 1.0155 +42488TIP3 OH237526 2.483 0.670 19.395 0.3414 -0.7938 0.3453 +42488TIP3 H137527 2.563 0.688 19.444 1.0562 -1.4292 -0.5623 +42488TIP3 H237528 2.447 0.591 19.436 -0.0966 -0.2297 1.0696 +42489TIP3 OH237529 1.690 6.465 21.096 0.2638 -0.3665 -0.3672 +42489TIP3 H137530 1.750 6.447 21.169 2.9151 1.7264 -1.8494 +42489TIP3 H237531 1.606 6.484 21.138 0.9473 -1.9707 1.9224 +42490TIP3 OH237532 9.408 11.068 22.479 0.1425 -0.0411 0.5054 +42490TIP3 H137533 9.313 11.083 22.475 0.4041 1.5226 -0.7693 +42490TIP3 H237534 9.417 10.973 22.492 -1.5817 -0.1042 1.5560 +42491TIP3 OH237535 1.968 4.062 21.375 -0.3030 0.2170 -0.6820 +42491TIP3 H137536 1.929 4.098 21.455 -0.8845 -1.9973 0.0922 +42491TIP3 H237537 1.894 4.050 21.316 -0.2534 -0.5383 -0.5937 +42492TIP3 OH237538 4.398 7.687 20.197 0.0353 -0.0069 -0.0913 +42492TIP3 H137539 4.466 7.695 20.263 -0.8593 1.7248 0.6759 +42492TIP3 H237540 4.358 7.774 20.192 -3.9520 -1.4821 1.5038 +42493TIP3 OH237541 3.600 7.597 0.833 -0.4551 0.0804 0.6709 +42493TIP3 H137542 3.546 7.557 0.765 0.5262 -0.1320 -0.0025 +42493TIP3 H237543 3.672 7.639 0.785 -0.0390 0.3772 1.5397 +42494TIP3 OH237544 7.961 5.220 2.462 -0.2602 0.4443 -0.3582 +42494TIP3 H137545 8.008 5.137 2.452 0.5788 1.1153 -2.8135 +42494TIP3 H237546 7.883 5.210 2.408 -1.5024 0.3984 1.3655 +42495TIP3 OH237547 3.635 7.301 1.471 -0.0977 -0.4405 0.0695 +42495TIP3 H137548 3.666 7.355 1.398 -2.4360 0.5799 -0.2561 +42495TIP3 H237549 3.704 7.235 1.483 1.5222 0.8843 -1.3869 +42496TIP3 OH237550 7.094 6.759 1.098 0.2336 -0.3967 -0.3848 +42496TIP3 H137551 7.190 6.756 1.100 0.2283 -0.9068 -0.8794 +42496TIP3 H237552 7.070 6.715 1.017 -0.3617 1.1662 -1.0941 +42497TIP3 OH237553 2.090 0.877 22.178 -0.4407 -0.0408 0.2322 +42497TIP3 H137554 2.088 0.900 22.270 -3.0897 -1.1617 0.5284 +42497TIP3 H237555 2.100 0.961 22.132 -1.7267 0.8210 1.4671 +42498TIP3 OH237556 4.734 9.571 19.470 0.0434 -0.0408 0.1156 +42498TIP3 H137557 4.770 9.483 19.468 0.8376 0.1925 1.9191 +42498TIP3 H237558 4.805 9.626 19.504 -0.2309 1.4298 -1.4939 +42499TIP3 OH237559 10.094 1.885 22.009 -0.3590 0.1671 0.1871 +42499TIP3 H137560 10.181 1.902 21.974 0.0338 0.7518 1.3900 +42499TIP3 H237561 10.038 1.952 21.969 0.1412 1.0173 0.9012 +42500TIP3 OH237562 9.113 8.593 0.412 -0.2491 0.2702 -0.6223 +42500TIP3 H137563 9.185 8.651 0.437 -0.5068 0.6851 -0.8184 +42500TIP3 H237564 9.034 8.640 0.441 -0.5426 0.6262 -1.9221 +42501TIP3 OH237565 9.715 5.118 19.284 -0.2300 0.2956 0.0429 +42501TIP3 H137566 9.747 5.139 19.197 -1.4851 0.8158 -0.3006 +42501TIP3 H237567 9.679 5.030 19.276 0.7811 -0.1663 0.3590 +42502TIP3 OH237568 5.270 3.869 0.489 0.0963 -0.1099 -0.3562 +42502TIP3 H137569 5.288 3.924 0.565 -0.8481 1.7514 -1.3872 +42502TIP3 H237570 5.317 3.912 0.417 0.2121 -1.2930 -1.0063 +42503TIP3 OH237571 11.171 5.837 1.906 0.3610 -0.2522 0.0926 +42503TIP3 H137572 11.201 5.886 1.829 -2.0248 1.1852 -0.0317 +42503TIP3 H237573 11.234 5.766 1.915 0.9397 -0.2834 -2.9979 +42504TIP3 OH237574 1.502 2.318 0.261 -0.2213 -0.1974 -0.4963 +42504TIP3 H137575 1.506 2.293 0.169 -1.4656 3.5866 -1.7684 +42504TIP3 H237576 1.593 2.329 0.287 0.2048 -2.4980 -0.8123 +42505TIP3 OH237577 6.002 3.225 21.829 -0.2870 -0.3944 -0.1026 +42505TIP3 H137578 5.914 3.189 21.836 -0.4421 0.2809 2.2976 +42505TIP3 H237579 6.001 3.303 21.884 2.0920 -0.9620 0.9070 +42506TIP3 OH237580 4.211 1.532 0.346 -0.3844 -0.8106 0.4945 +42506TIP3 H137581 4.202 1.624 0.371 -1.2534 -0.7008 -0.1859 +42506TIP3 H237582 4.264 1.494 0.416 -0.4689 0.0860 1.0688 +42507TIP3 OH237583 7.418 9.576 1.600 0.1283 0.2012 -0.5053 +42507TIP3 H137584 7.370 9.576 1.683 1.1320 -1.5318 0.1289 +42507TIP3 H237585 7.351 9.588 1.533 -0.8581 0.3627 0.4793 +42508TIP3 OH237586 10.937 11.436 2.669 -0.7314 0.6455 -0.5005 +42508TIP3 H137587 11.027 11.458 2.693 -0.8750 -0.0599 0.7286 +42508TIP3 H237588 10.888 11.516 2.686 -0.6128 0.5350 0.4169 +42509TIP3 OH237589 9.684 1.337 0.170 0.0906 -0.4308 -0.3441 +42509TIP3 H137590 9.711 1.346 0.079 -0.5806 0.5845 -0.4611 +42509TIP3 H237591 9.613 1.273 0.167 -0.8444 0.5952 -0.7444 +42510TIP3 OH237592 6.708 4.912 0.530 0.0267 0.2782 -0.1626 +42510TIP3 H137593 6.679 4.854 0.460 -0.0468 -0.3705 0.3915 +42510TIP3 H237594 6.650 4.890 0.604 1.6706 -0.8092 0.8733 +42511TIP3 OH237595 1.925 3.983 21.845 0.3061 0.1184 0.1493 +42511TIP3 H137596 1.954 3.980 21.936 -0.1460 0.9374 0.3361 +42511TIP3 H237597 1.863 3.910 21.838 1.0703 -0.5556 0.2192 +42512TIP3 OH237598 1.594 4.902 22.059 0.0988 0.4874 -0.9254 +42512TIP3 H137599 1.575 4.980 22.006 0.0558 -0.3868 -2.2223 +42512TIP3 H237600 1.660 4.932 22.122 -0.7147 1.8433 -0.6745 +42513TIP3 OH237601 5.164 8.163 0.022 -0.2272 -0.0754 0.1982 +42513TIP3 H137602 5.120 8.174 0.107 1.6718 1.3475 1.0606 +42513TIP3 H237603 5.253 8.194 0.037 0.4792 -0.8461 -2.0550 +42514TIP3 OH237604 11.031 3.088 1.956 -0.4717 -0.1689 0.6243 +42514TIP3 H137605 11.030 2.993 1.969 -1.8390 0.0130 2.0260 +42514TIP3 H237606 11.094 3.101 1.885 -0.4745 -2.1409 0.2000 +42515TIP3 OH237607 0.029 3.243 19.176 0.1867 0.3463 0.6862 +42515TIP3 H137608 -0.042 3.199 19.130 0.2187 1.1213 -0.1378 +42515TIP3 H237609 0.030 3.203 19.263 -2.1775 1.2654 1.2190 +42516TIP3 OH237610 3.527 3.112 20.611 1.1193 0.6700 0.2840 +42516TIP3 H137611 3.622 3.120 20.609 1.5664 -2.7803 0.6675 +42516TIP3 H237612 3.512 3.024 20.647 -2.1788 0.5621 -1.0503 +42517TIP3 OH237613 5.487 0.744 19.341 0.1875 -0.1179 0.3050 +42517TIP3 H137614 5.419 0.733 19.273 0.6618 0.4419 -0.2676 +42517TIP3 H237615 5.545 0.669 19.328 -0.3277 -0.6190 0.8212 +42518TIP3 OH237616 4.755 7.131 21.325 0.2765 -0.2586 0.3744 +42518TIP3 H137617 4.766 7.091 21.238 -0.6109 0.6610 -0.1833 +42518TIP3 H237618 4.727 7.058 21.381 0.2832 -0.7490 -0.2443 +42519TIP3 OH237619 3.189 10.892 0.972 -0.7097 -0.2007 0.0502 +42519TIP3 H137620 3.108 10.912 0.924 -0.6291 0.3521 0.1363 +42519TIP3 H237621 3.257 10.941 0.925 -0.5399 -0.1116 0.3897 +42520TIP3 OH237622 3.292 3.787 0.647 0.1827 -0.0890 -0.0475 +42520TIP3 H137623 3.323 3.701 0.618 -0.0189 0.0151 -0.5897 +42520TIP3 H237624 3.288 3.839 0.567 2.1721 1.0431 0.5450 +42521TIP3 OH237625 0.301 5.023 19.550 0.0470 0.8766 0.2488 +42521TIP3 H137626 0.282 5.107 19.592 -2.1828 -0.1231 1.3909 +42521TIP3 H237627 0.325 4.965 19.622 -1.1278 -0.1504 -0.1463 +42522TIP3 OH237628 5.949 1.357 2.021 0.3714 -0.0362 -0.0858 +42522TIP3 H137629 5.886 1.286 2.009 -0.7401 1.1664 -1.9208 +42522TIP3 H237630 5.927 1.421 1.953 1.1752 2.1681 1.5732 +42523TIP3 OH237631 2.075 4.292 0.928 -0.6416 0.0131 -0.0450 +42523TIP3 H137632 2.044 4.225 0.867 0.3885 0.5826 -1.2295 +42523TIP3 H237633 2.011 4.290 1.000 -1.8104 -0.7752 -1.0582 +42524TIP3 OH237634 11.019 11.102 21.912 -0.1367 -0.7110 0.4510 +42524TIP3 H137635 11.064 11.177 21.951 0.4121 -1.2515 0.8715 +42524TIP3 H237636 10.933 11.137 21.887 -0.2619 -0.1808 1.5504 +42525TIP3 OH237637 11.537 0.548 21.806 1.2295 0.3259 0.8860 +42525TIP3 H137638 11.624 0.508 21.805 1.5045 0.9144 0.6069 +42525TIP3 H237639 11.553 0.641 21.791 0.4509 0.2555 -0.5825 +42526TIP3 OH237640 4.307 9.162 2.011 0.7473 -0.1364 -0.4432 +42526TIP3 H137641 4.289 9.249 2.047 -1.3537 -1.0182 0.8681 +42526TIP3 H237642 4.389 9.135 2.052 1.8322 1.4873 -1.4619 +42527TIP3 OH237643 4.636 0.110 1.868 -0.5412 -1.0498 -0.2368 +42527TIP3 H137644 4.699 0.044 1.894 -1.1910 -1.6911 -0.2469 +42527TIP3 H237645 4.627 0.166 1.945 1.4834 0.2475 -0.8717 +42528TIP3 OH237646 7.780 1.560 22.509 0.5669 -0.7189 -0.0092 +42528TIP3 H137647 7.686 1.543 22.502 0.6528 -1.2036 0.0376 +42528TIP3 H237648 7.785 1.646 22.552 0.1165 0.4674 -2.1685 +42529TIP3 OH237649 9.628 3.438 19.365 -0.6276 0.0105 0.2646 +42529TIP3 H137650 9.656 3.527 19.343 -0.8156 0.3244 1.2728 +42529TIP3 H237651 9.545 3.449 19.410 -0.7171 -0.6903 0.2870 +42530TIP3 OH237652 8.022 2.301 20.295 0.5745 0.1600 0.5971 +42530TIP3 H137653 8.020 2.377 20.353 -0.4578 0.5922 0.0358 +42530TIP3 H237654 8.089 2.244 20.331 -0.0093 0.4450 2.1821 +42531TIP3 OH237655 7.122 10.213 19.982 0.0114 0.6196 -0.3471 +42531TIP3 H137656 7.213 10.185 19.992 -0.1826 -0.2769 -1.0287 +42531TIP3 H237657 7.121 10.261 19.899 -0.5491 -1.2640 -1.4975 +42532TIP3 OH237658 9.067 2.823 1.662 0.1772 -0.2867 -0.2461 +42532TIP3 H137659 9.094 2.906 1.624 0.7128 -0.0165 0.6961 +42532TIP3 H237660 9.041 2.770 1.587 -1.9332 1.3264 -0.7385 +42533TIP3 OH237661 6.072 1.899 22.414 -0.2541 -0.4084 -0.7339 +42533TIP3 H137662 6.087 1.987 22.379 -2.5632 0.6989 0.7435 +42533TIP3 H237663 6.137 1.890 22.484 0.9521 -0.5290 -1.8297 +42534TIP3 OH237664 9.868 10.888 18.776 -0.0639 -0.5403 -0.0779 +42534TIP3 H137665 9.811 10.820 18.739 1.9520 -1.8474 -0.9352 +42534TIP3 H237666 9.936 10.840 18.823 0.6785 0.9510 0.4463 +42535TIP3 OH237667 6.916 1.733 20.308 0.4539 0.4125 -0.1241 +42535TIP3 H137668 6.914 1.796 20.380 0.0005 -1.4652 1.5989 +42535TIP3 H237669 6.825 1.725 20.280 0.6826 1.4618 -1.2629 +42536TIP3 OH237670 5.940 4.301 -0.017 -0.1292 -0.1204 -0.3104 +42536TIP3 H137671 5.890 4.284 0.063 0.9042 0.9820 0.5944 +42536TIP3 H237672 6.008 4.363 0.009 -0.9583 1.8411 -2.4818 +42537TIP3 OH237673 10.931 5.761 20.623 -0.1662 0.1216 -0.0866 +42537TIP3 H137674 10.860 5.731 20.680 -1.4063 2.7588 -0.0630 +42537TIP3 H237675 11.008 5.763 20.680 -1.0984 1.4958 1.2064 +42538TIP3 OH237676 4.895 4.247 2.284 0.1284 0.4943 0.2600 +42538TIP3 H137677 4.845 4.296 2.350 -0.9099 1.9373 -1.4949 +42538TIP3 H237678 4.916 4.312 2.217 0.6696 -1.0204 -1.1030 +42539TIP3 OH237679 5.050 0.232 2.262 0.3211 0.0267 0.2739 +42539TIP3 H137680 4.983 0.165 2.275 0.4110 -0.4461 -1.4661 +42539TIP3 H237681 5.095 0.205 2.182 -0.3036 2.7122 -1.0689 +42540TIP3 OH237682 7.938 9.185 2.681 -0.2618 0.0645 -0.0573 +42540TIP3 H137683 7.852 9.196 2.721 -0.7459 -1.3846 -0.6386 +42540TIP3 H237684 7.920 9.158 2.591 0.8066 0.6603 -0.4622 +42541TIP3 OH237685 4.682 9.740 18.163 0.1478 -0.0219 0.5417 +42541TIP3 H137686 4.722 9.656 18.142 -2.4450 -1.6226 1.6564 +42541TIP3 H237687 4.672 9.739 18.258 -1.1822 0.9231 0.4382 +42542TIP3 OH237688 9.486 6.274 21.457 0.4519 0.4268 -0.8111 +42542TIP3 H137689 9.414 6.259 21.396 0.6412 1.2556 -1.2583 +42542TIP3 H237690 9.476 6.206 21.523 0.5802 -0.8465 -2.0714 +42543TIP3 OH237691 2.835 4.085 1.094 -0.3483 0.2550 0.0869 +42543TIP3 H137692 2.868 4.100 1.183 -3.6309 -1.5678 1.8127 +42543TIP3 H237693 2.902 4.031 1.052 0.1708 -0.9993 2.3786 +42544TIP3 OH237694 8.948 4.784 2.948 0.4693 -0.6264 -0.7316 +42544TIP3 H137695 9.039 4.755 2.955 -0.0202 -2.0904 -0.0100 +42544TIP3 H237696 8.914 4.737 2.872 0.1853 -0.4529 -0.7105 +42545TIP3 OH237697 3.780 1.005 2.752 0.0019 0.0087 -0.2925 +42545TIP3 H137698 3.764 0.984 2.844 2.0519 0.9338 0.3508 +42545TIP3 H237699 3.873 1.028 2.749 0.7287 -2.7435 -3.1527 +42546TIP3 OH237700 6.027 3.952 1.970 0.1209 -0.5679 -0.3641 +42546TIP3 H137701 6.021 3.964 2.065 1.7669 -2.1429 -0.0033 +42546TIP3 H237702 6.118 3.930 1.955 -0.3227 -1.2977 -2.1996 +42547TIP3 OH237703 5.412 6.264 21.550 -0.6497 -0.4338 0.5693 +42547TIP3 H137704 5.475 6.253 21.621 -0.2297 -0.1384 0.2474 +42547TIP3 H237705 5.364 6.344 21.572 -0.1349 -0.0285 0.2373 +42548TIP3 OH237706 5.289 11.182 21.481 0.3319 -0.1279 -0.0467 +42548TIP3 H137707 5.290 11.260 21.426 1.2233 -0.5368 -0.6289 +42548TIP3 H237708 5.295 11.109 21.419 1.8107 -0.5781 0.6055 +42549TIP3 OH237709 9.122 8.801 19.842 0.0407 0.7913 0.6396 +42549TIP3 H137710 9.119 8.896 19.840 0.8165 0.8223 -2.2471 +42549TIP3 H237711 9.190 8.780 19.907 1.3773 2.2713 -0.2258 +42550TIP3 OH237712 10.500 3.172 18.958 0.0124 -0.3173 -0.0929 +42550TIP3 H137713 10.457 3.252 18.990 -1.4908 -0.9733 -0.3740 +42550TIP3 H237714 10.557 3.146 19.030 -1.7956 -0.6406 1.3051 +42551TIP3 OH237715 0.410 4.627 20.590 0.0854 0.2127 -0.1420 +42551TIP3 H137716 0.367 4.542 20.601 1.0848 -0.2827 0.0303 +42551TIP3 H237717 0.457 4.620 20.507 1.7322 -0.1199 0.7705 +42552TIP3 OH237718 6.669 10.945 0.151 0.2200 0.1612 0.0780 +42552TIP3 H137719 6.686 11.028 0.195 -0.4705 0.5725 -0.4084 +42552TIP3 H237720 6.584 10.957 0.108 1.8755 0.6526 -3.3816 +42553TIP3 OH237721 6.305 5.117 1.013 -0.1558 0.3598 -0.8303 +42553TIP3 H137722 6.237 5.183 1.026 0.5664 1.8440 -3.8211 +42553TIP3 H237723 6.387 5.164 1.028 0.3142 -0.4933 -0.6741 +42554TIP3 OH237724 9.675 7.676 0.259 0.3539 -0.2396 0.1343 +42554TIP3 H137725 9.597 7.731 0.265 0.4561 0.1629 -1.6477 +42554TIP3 H237726 9.746 7.737 0.240 0.5551 -0.9119 -1.3841 +42555TIP3 OH237727 8.185 3.898 20.585 0.0254 0.4703 -0.0359 +42555TIP3 H137728 8.114 3.883 20.521 -1.8228 0.7226 1.8422 +42555TIP3 H237729 8.180 3.991 20.605 0.2205 0.2942 0.8542 +42556TIP3 OH237730 7.387 7.763 20.739 0.3205 0.5581 0.6347 +42556TIP3 H137731 7.452 7.723 20.796 -0.7315 0.4130 1.7612 +42556TIP3 H237732 7.415 7.854 20.731 -0.3525 0.9714 2.6572 +42557TIP3 OH237733 6.430 6.739 20.792 0.0986 0.3480 -0.5631 +42557TIP3 H137734 6.389 6.706 20.872 0.3726 2.4042 0.5031 +42557TIP3 H237735 6.497 6.800 20.824 1.5272 -0.2102 -2.3388 +42558TIP3 OH237736 10.040 7.025 22.028 -0.0223 -0.1794 0.5334 +42558TIP3 H137737 10.027 6.958 21.961 0.4545 0.7016 -0.4778 +42558TIP3 H237738 10.056 7.105 21.978 -0.3906 0.6510 1.7098 +42559TIP3 OH237739 7.046 3.507 0.017 0.0123 0.4074 -0.2830 +42559TIP3 H137740 7.027 3.600 0.021 -0.8292 0.2144 0.5244 +42559TIP3 H237741 7.064 3.482 0.108 1.9489 0.1062 -0.7005 +42560TIP3 OH237742 11.574 11.166 2.805 -0.3538 0.5524 -0.5142 +42560TIP3 H137743 11.542 11.212 2.728 -0.0181 1.1378 -0.3117 +42560TIP3 H237744 11.623 11.091 2.770 0.4462 1.2376 -0.9001 +42561TIP3 OH237745 5.518 1.679 19.520 -0.3508 0.1548 0.4949 +42561TIP3 H137746 5.438 1.710 19.563 -0.3262 0.1164 0.5701 +42561TIP3 H237747 5.583 1.747 19.538 -0.5670 0.5618 -0.2157 +42562TIP3 OH237748 2.601 7.410 0.546 -0.9197 -0.1366 -0.2805 +42562TIP3 H137749 2.553 7.475 0.597 -1.6069 -1.6819 1.1176 +42562TIP3 H237750 2.544 7.333 0.545 0.1921 -0.9858 -1.2526 +42563TIP3 OH237751 8.380 10.716 19.742 -0.2815 -0.0319 0.1944 +42563TIP3 H137752 8.411 10.640 19.791 2.3559 0.7356 -0.1592 +42563TIP3 H237753 8.347 10.679 19.660 -2.1879 -1.0451 1.3247 +42564TIP3 OH237754 3.840 5.584 22.271 0.7253 0.2041 -0.0756 +42564TIP3 H137755 3.839 5.678 22.254 0.9727 -0.0414 -1.5362 +42564TIP3 H237756 3.933 5.561 22.270 0.6553 -0.0906 0.0897 +42565TIP3 OH237757 5.527 5.970 0.665 0.5101 0.0688 -0.2564 +42565TIP3 H137758 5.539 6.057 0.626 1.8180 -0.9068 -2.2544 +42565TIP3 H237759 5.616 5.941 0.686 0.1641 -1.0030 -0.2009 +42566TIP3 OH237760 10.956 4.100 21.594 0.5581 0.2325 -0.0677 +42566TIP3 H137761 10.964 4.120 21.687 0.6176 0.8704 -0.2082 +42566TIP3 H237762 10.889 4.031 21.590 0.9552 -0.1950 0.4912 +42567TIP3 OH237763 7.844 2.175 3.145 -1.1004 0.1781 -0.6122 +42567TIP3 H137764 7.879 2.170 3.056 0.1057 -0.4208 -0.1158 +42567TIP3 H237765 7.907 2.127 3.199 -1.9928 0.2352 0.5189 +42568TIP3 OH237766 10.553 11.029 0.251 0.1348 -0.1013 -0.7229 +42568TIP3 H137767 10.470 11.058 0.287 -0.0812 -0.4319 -0.9518 +42568TIP3 H237768 10.604 11.001 0.327 -0.1268 -0.3125 -0.6238 +42569TIP3 OH237769 3.582 0.159 0.691 -0.0488 0.1839 0.1114 +42569TIP3 H137770 3.593 0.211 0.771 -0.1915 2.0852 -1.0565 +42569TIP3 H237771 3.492 0.128 0.695 -0.4757 1.3909 0.0553 +42570TIP3 OH237772 0.445 9.011 19.386 -0.0615 0.3382 0.0726 +42570TIP3 H137773 0.399 9.070 19.326 0.1986 0.4980 0.0249 +42570TIP3 H237774 0.521 9.061 19.415 0.7540 -0.3387 -0.8062 +42571TIP3 OH237775 5.371 10.535 1.089 0.3935 -0.0893 0.0414 +42571TIP3 H137776 5.338 10.510 1.175 -0.3640 1.6994 0.3217 +42571TIP3 H237777 5.421 10.615 1.106 1.6523 -0.6320 -0.9556 +42572TIP3 OH237778 4.535 8.060 20.304 -0.3937 0.0025 0.2630 +42572TIP3 H137779 4.461 8.001 20.291 0.3064 -0.6232 -1.1218 +42572TIP3 H237780 4.512 8.138 20.253 -1.3725 1.0238 2.1899 +42573TIP3 OH237781 6.685 9.009 19.598 0.1082 -0.1320 -0.0388 +42573TIP3 H137782 6.624 9.041 19.531 -1.6994 0.2689 1.7078 +42573TIP3 H237783 6.731 8.937 19.555 -2.2192 -1.0379 -1.2214 +42574TIP3 OH237784 4.890 0.834 0.831 0.3068 -0.0164 -0.2558 +42574TIP3 H137785 4.929 0.850 0.917 -0.3904 0.0235 0.0608 +42574TIP3 H237786 4.797 0.852 0.843 0.1872 -0.1038 -0.9970 +42575TIP3 OH237787 0.849 0.808 9.881 0.4931 0.3903 -0.9667 +42575TIP3 H137788 0.853 0.816 9.976 -0.3755 -0.6478 -0.8306 +42575TIP3 H237789 0.799 0.885 9.853 0.2545 0.3975 -0.5324 +42576TIP3 OH237790 5.415 9.943 21.822 -0.2701 0.5159 0.2365 +42576TIP3 H137791 5.339 9.901 21.862 0.3579 -2.5627 -1.4556 +42576TIP3 H237792 5.393 9.948 21.729 2.1586 -2.0922 -0.5887 +42577TIP3 OH237793 10.080 4.647 4.101 -0.4018 -0.1281 -0.2373 +42577TIP3 H137794 10.105 4.698 4.023 -0.5462 0.2006 -0.0719 +42577TIP3 H237795 10.127 4.565 4.092 -1.1175 -0.4603 -1.1426 +42578TIP3 OH237796 6.767 2.879 0.812 0.4412 0.2751 0.6614 +42578TIP3 H137797 6.715 2.840 0.882 0.7438 -0.2949 0.5733 +42578TIP3 H237798 6.857 2.854 0.832 0.4433 -0.7344 -0.4496 +42579TIP3 OH237799 6.324 1.022 19.613 -0.0668 0.2431 -0.6528 +42579TIP3 H137800 6.416 1.036 19.636 -0.1756 -1.7995 1.4377 +42579TIP3 H237801 6.279 1.099 19.648 0.7789 1.1351 -1.4637 +42580TIP3 OH237802 7.961 0.190 1.446 -0.4475 -0.4386 -0.3288 +42580TIP3 H137803 7.876 0.218 1.413 -0.4526 0.6360 0.5045 +42580TIP3 H237804 8.023 0.253 1.408 0.0743 -1.6071 -1.4512 +42581TIP3 OH237805 5.796 5.526 7.654 0.0094 -0.0886 -0.1906 +42581TIP3 H137806 5.756 5.550 7.571 2.0814 2.1165 -0.6396 +42581TIP3 H237807 5.745 5.572 7.720 -0.5223 -0.4015 -0.3736 +42582TIP3 OH237808 1.150 0.295 0.382 0.3511 0.1101 -0.3287 +42582TIP3 H137809 1.057 0.276 0.370 0.4056 -0.2847 -0.1298 +42582TIP3 H237810 1.157 0.389 0.366 0.0171 0.0350 -0.9380 +42583TIP3 OH237811 4.785 10.983 0.998 -0.1220 -0.0797 0.1793 +42583TIP3 H137812 4.693 10.986 1.024 -0.2537 0.4220 -0.3277 +42583TIP3 H237813 4.813 11.074 0.998 0.2956 -0.2061 0.0427 +42584TIP3 OH237814 6.918 7.481 20.689 0.5072 0.3334 -0.5245 +42584TIP3 H137815 6.975 7.432 20.629 -1.6970 -0.9783 -1.6972 +42584TIP3 H237816 6.894 7.417 20.756 -0.4017 0.5390 -0.6419 +42585TIP3 OH237817 5.670 3.742 21.846 -0.3505 0.2295 -0.0022 +42585TIP3 H137818 5.735 3.711 21.910 -0.3146 -0.2815 -0.2792 +42585TIP3 H237819 5.586 3.734 21.891 -0.6955 -2.9130 -0.9334 +42586TIP3 OH237820 7.815 11.134 19.380 -0.2668 -0.1007 -0.2798 +42586TIP3 H137821 7.834 11.067 19.314 0.2259 -2.3994 2.0246 +42586TIP3 H237822 7.721 11.129 19.394 -0.2528 -0.1992 -0.2219 +42587TIP3 OH237823 7.980 1.620 0.631 0.0760 0.0499 -0.0070 +42587TIP3 H137824 7.917 1.552 0.652 -0.0180 0.3473 0.7097 +42587TIP3 H237825 8.056 1.601 0.686 -0.2633 0.9750 0.8112 +42588TIP3 OH237826 4.524 5.723 0.632 -0.8119 -0.0801 0.3675 +42588TIP3 H137827 4.579 5.729 0.710 -1.4841 1.2097 0.7732 +42588TIP3 H237828 4.562 5.651 0.581 0.4100 -0.1050 1.2691 +42589TIP3 OH237829 10.401 4.283 19.491 0.1469 0.1913 0.1252 +42589TIP3 H137830 10.433 4.339 19.562 1.2620 -1.8011 1.3027 +42589TIP3 H237831 10.477 4.229 19.467 -0.4680 0.1959 -1.9812 +42590TIP3 OH237832 2.376 10.561 2.192 0.1331 0.2136 0.0625 +42590TIP3 H137833 2.398 10.655 2.190 -0.3506 0.4100 1.8824 +42590TIP3 H237834 2.293 10.555 2.145 0.8633 0.4528 -1.3047 +42591TIP3 OH237835 11.511 10.943 11.484 -0.6768 -0.1318 -0.6216 +42591TIP3 H137836 11.467 10.981 11.408 -0.3191 1.1602 -0.2086 +42591TIP3 H237837 11.448 10.954 11.556 -0.1274 0.7735 -0.2558 +42592TIP3 OH237838 7.610 9.053 20.438 0.5734 1.0715 0.2561 +42592TIP3 H137839 7.631 9.005 20.358 0.2977 0.6545 0.4296 +42592TIP3 H237840 7.557 8.992 20.489 0.2819 1.5373 0.5135 +42593TIP3 OH237841 1.712 2.095 21.038 -0.3887 -0.9114 -0.3425 +42593TIP3 H137842 1.749 2.093 20.950 0.7738 -0.2603 0.1140 +42593TIP3 H237843 1.775 2.048 21.092 -1.2843 -1.6452 0.0890 +42594TIP3 OH237844 -0.006 1.504 1.493 0.2625 0.1530 0.4226 +42594TIP3 H137845 0.082 1.475 1.473 0.8082 1.7116 0.4452 +42594TIP3 H237846 -0.051 1.505 1.408 1.0055 1.6589 0.0090 +42595TIP3 OH237847 8.991 3.773 22.522 -0.4017 -0.2543 -0.4856 +42595TIP3 H137848 8.904 3.749 22.492 -0.8626 0.5082 0.2076 +42595TIP3 H237849 9.050 3.717 22.471 -1.2951 -0.9318 -0.8075 +42596TIP3 OH237850 10.460 11.094 19.282 0.2611 0.4240 0.0028 +42596TIP3 H137851 10.379 11.139 19.257 -0.3110 -0.0432 0.9814 +42596TIP3 H237852 10.495 11.146 19.355 -0.2355 -0.5173 0.9264 +42597TIP3 OH237853 8.919 8.118 2.145 0.2960 -0.1194 -0.0046 +42597TIP3 H137854 8.900 8.166 2.064 -1.3902 0.5411 0.7413 +42597TIP3 H237855 8.849 8.054 2.153 -0.6533 1.0370 1.8065 +42598TIP3 OH237856 5.827 10.854 1.283 -0.5305 0.1491 -0.2107 +42598TIP3 H137857 5.888 10.810 1.224 -0.3321 2.4100 -1.7985 +42598TIP3 H237858 5.806 10.788 1.349 2.0820 -1.3198 -0.7276 +42599TIP3 OH237859 2.301 4.117 21.529 -0.3037 0.4530 0.1566 +42599TIP3 H137860 2.262 4.085 21.611 -0.0094 0.9149 0.4774 +42599TIP3 H237861 2.371 4.175 21.556 0.6014 -0.3314 -0.4129 +42600TIP3 OH237862 2.940 7.985 21.006 0.0125 -0.0943 1.0231 +42600TIP3 H137863 2.908 7.988 21.096 2.3544 -0.3748 1.9271 +42600TIP3 H237864 3.017 7.929 21.009 -0.4610 -1.0058 -1.3939 +42601TIP3 OH237865 2.895 2.564 1.894 -0.9027 -0.3539 0.1688 +42601TIP3 H137866 2.828 2.568 1.962 -0.2976 3.1417 0.7046 +42601TIP3 H237867 2.853 2.604 1.817 0.3217 1.4461 0.3790 +42602TIP3 OH237868 9.434 7.321 22.414 0.6475 0.2451 0.1310 +42602TIP3 H137869 9.403 7.402 22.373 -0.8567 -0.5854 -0.4252 +42602TIP3 H237870 9.522 7.309 22.377 1.2992 2.1004 0.9565 +42603TIP3 OH237871 4.607 0.633 1.618 0.3816 -0.0314 0.1243 +42603TIP3 H137872 4.618 0.709 1.562 1.5265 -1.6184 -1.9295 +42603TIP3 H237873 4.591 0.669 1.706 0.7886 2.5160 -0.7916 +42604TIP3 OH237874 3.280 7.892 21.442 -0.6347 0.3432 0.0854 +42604TIP3 H137875 3.374 7.884 21.428 -0.7766 -1.0462 -0.2887 +42604TIP3 H237876 3.269 7.884 21.537 -0.2816 1.9490 0.2817 +42605TIP3 OH237877 10.242 8.806 20.348 0.0197 -0.1156 0.3880 +42605TIP3 H137878 10.333 8.778 20.342 -0.0345 0.0164 -1.5077 +42605TIP3 H237879 10.212 8.770 20.432 1.9842 0.4250 1.3829 +42606TIP3 OH237880 10.194 1.437 1.224 0.3143 0.2521 0.1704 +42606TIP3 H137881 10.226 1.348 1.238 -0.5648 -0.0678 0.2406 +42606TIP3 H237882 10.273 1.489 1.210 0.8158 -0.6349 -0.4566 +42607TIP3 OH237883 9.345 6.230 21.232 0.0715 -0.2967 0.5733 +42607TIP3 H137884 9.359 6.319 21.200 -0.4167 -0.2557 0.4783 +42607TIP3 H237885 9.301 6.185 21.160 -1.8844 0.0506 1.4814 +42608TIP3 OH237886 10.795 0.093 1.168 -0.0957 -0.2568 0.6403 +42608TIP3 H137887 10.880 0.052 1.152 -0.8264 -1.0724 -1.4763 +42608TIP3 H237888 10.808 0.185 1.142 -0.2886 -0.7834 -1.5593 +42609TIP3 OH237889 6.247 1.916 2.906 -0.1215 -0.5690 0.0971 +42609TIP3 H137890 6.255 1.984 2.972 -1.5342 -0.6449 0.3791 +42609TIP3 H237891 6.205 1.959 2.832 0.9041 -0.6348 -0.5426 +42610TIP3 OH237892 7.901 2.743 2.744 0.3324 0.6104 0.2464 +42610TIP3 H137893 7.958 2.720 2.671 -0.9615 1.3680 -1.0659 +42610TIP3 H237894 7.838 2.805 2.707 0.2231 1.8010 2.2554 +42611TIP3 OH237895 5.849 10.990 20.870 0.2313 -0.3650 0.3394 +42611TIP3 H137896 5.832 11.038 20.789 -0.0547 -1.0038 0.0055 +42611TIP3 H237897 5.862 10.899 20.842 -0.0644 -0.6324 1.0196 +42612TIP3 OH237898 4.633 2.294 21.549 0.5951 0.7245 0.3411 +42612TIP3 H137899 4.653 2.314 21.640 3.3679 1.3622 -0.3283 +42612TIP3 H237900 4.716 2.304 21.503 0.5469 -4.3660 -1.5106 +42613TIP3 OH237901 11.478 7.859 4.109 -0.2110 -0.1891 0.5413 +42613TIP3 H137902 11.548 7.900 4.059 -0.9193 -0.2168 -0.4958 +42613TIP3 H237903 11.403 7.917 4.098 -0.3012 -0.0312 1.8428 +42614TIP3 OH237904 10.999 1.322 3.129 0.1357 0.0785 0.1716 +42614TIP3 H137905 10.971 1.231 3.137 0.9700 -0.1509 0.6322 +42614TIP3 H237906 10.932 1.364 3.075 0.3895 -1.1094 -1.1229 +42615TIP3 OH237907 9.478 9.350 20.607 0.1743 0.1892 -0.2487 +42615TIP3 H137908 9.545 9.319 20.547 -0.0796 1.1245 -1.0474 +42615TIP3 H237909 9.496 9.443 20.617 0.9246 -0.1517 2.0992 +42616TIP3 OH237910 2.576 6.791 0.548 0.0775 0.0540 -0.4124 +42616TIP3 H137911 2.495 6.768 0.501 -0.3034 1.1386 -0.3223 +42616TIP3 H237912 2.594 6.715 0.603 0.4548 -1.2024 -2.1723 +42617TIP3 OH237913 1.712 10.032 20.544 -0.0182 -0.5426 0.0241 +42617TIP3 H137914 1.683 10.114 20.584 -0.8554 -1.1715 0.7436 +42617TIP3 H237915 1.721 9.971 20.617 1.5814 -0.8363 -0.3804 +42618TIP3 OH237916 0.289 9.728 1.203 0.3206 -0.5634 -0.1654 +42618TIP3 H137917 0.219 9.733 1.268 0.9315 -2.2811 0.7111 +42618TIP3 H237918 0.314 9.818 1.187 -1.0021 -0.0072 0.7026 +42619TIP3 OH237919 3.073 3.805 1.238 0.0798 -1.1052 -0.7387 +42619TIP3 H137920 2.991 3.756 1.248 -1.1783 0.9205 -0.5660 +42619TIP3 H237921 3.053 3.892 1.273 2.2712 -0.5069 -0.8670 +42620TIP3 OH237922 10.255 7.373 3.054 -0.1312 -0.2862 0.2164 +42620TIP3 H137923 10.261 7.447 3.114 -1.2439 -0.0896 0.1015 +42620TIP3 H237924 10.320 7.392 2.986 0.2236 0.1272 0.6687 +42621TIP3 OH237925 8.045 3.911 19.208 -0.5576 0.0885 -0.0958 +42621TIP3 H137926 8.022 3.824 19.240 1.4218 -0.4432 0.0195 +42621TIP3 H237927 7.987 3.925 19.133 -1.3176 -1.0548 0.2543 +42622TIP3 OH237928 9.500 0.949 2.653 0.1240 -0.0387 0.4809 +42622TIP3 H137929 9.421 0.925 2.605 -0.5947 0.5731 1.3325 +42622TIP3 H237930 9.477 1.029 2.700 1.5438 0.6600 0.0287 +42623TIP3 OH237931 0.377 4.637 18.839 -0.2080 0.1295 0.4238 +42623TIP3 H137932 0.407 4.585 18.764 -0.0839 0.0243 0.5476 +42623TIP3 H237933 0.457 4.667 18.882 -0.2538 -0.7333 1.1583 +42624TIP3 OH237934 2.273 4.809 20.721 -0.2212 -0.8929 -0.4671 +42624TIP3 H137935 2.229 4.891 20.700 2.2365 0.0065 -2.7568 +42624TIP3 H237936 2.295 4.816 20.813 -1.9958 -0.0262 -0.0574 +42625TIP3 OH237937 4.917 1.552 21.890 0.3019 -0.1250 0.2789 +42625TIP3 H137938 4.931 1.645 21.906 1.6776 -0.0088 -1.2968 +42625TIP3 H237939 4.879 1.519 21.972 2.5708 1.2226 2.0074 +42626TIP3 OH237940 3.438 3.222 18.576 -0.5080 -0.0820 -0.0750 +42626TIP3 H137941 3.458 3.173 18.496 -1.3564 -0.4341 -0.0885 +42626TIP3 H237942 3.435 3.313 18.548 -1.7288 -0.2803 -0.6646 +42627TIP3 OH237943 10.249 2.887 3.182 -0.4823 0.0490 0.3186 +42627TIP3 H137944 10.259 2.916 3.273 1.0233 -0.1314 0.2324 +42627TIP3 H237945 10.246 2.969 3.132 1.2189 0.1562 0.3207 +42628TIP3 OH237946 10.947 6.108 0.323 -0.1494 -0.0512 -0.4010 +42628TIP3 H137947 10.975 6.138 0.237 -0.1244 -0.3162 -0.4877 +42628TIP3 H237948 10.866 6.059 0.306 0.2095 -0.6691 -0.3663 +42629TIP3 OH237949 1.204 3.057 21.562 0.1563 0.3955 0.1371 +42629TIP3 H137950 1.119 3.099 21.546 0.3435 0.4538 -0.7798 +42629TIP3 H237951 1.255 3.077 21.484 1.4861 1.4940 1.2378 +42630TIP3 OH237952 9.853 1.430 21.955 -0.0382 0.4086 -0.4432 +42630TIP3 H137953 9.848 1.447 22.049 2.8464 0.3881 -0.2001 +42630TIP3 H237954 9.891 1.509 21.918 -0.1038 -0.0149 -1.4454 +42631TIP3 OH237955 3.699 9.592 0.466 -0.5925 -0.2419 -0.8143 +42631TIP3 H137956 3.750 9.586 0.385 -0.6885 1.5533 -1.0607 +42631TIP3 H237957 3.760 9.567 0.535 -0.4437 -1.5765 -1.4057 +42632TIP3 OH237958 2.688 11.079 1.115 -0.0289 0.1003 0.4273 +42632TIP3 H137959 2.600 11.040 1.118 -0.2419 0.5977 0.7589 +42632TIP3 H237960 2.745 11.012 1.153 -0.6605 0.7966 2.7510 +42633TIP3 OH237961 9.576 9.960 19.800 -0.4170 0.2498 -0.3478 +42633TIP3 H137962 9.655 10.013 19.802 -0.9646 1.0746 0.6005 +42633TIP3 H237963 9.603 9.877 19.759 0.5315 1.1142 -1.5231 +42634TIP3 OH237964 3.246 2.847 21.323 -0.1558 -0.2114 -0.0976 +42634TIP3 H137965 3.281 2.936 21.314 -1.1392 0.2579 0.5513 +42634TIP3 H237966 3.160 2.859 21.363 0.4460 -1.5886 1.7333 +42635TIP3 OH237967 0.072 10.103 3.061 0.7945 -0.4561 -0.6410 +42635TIP3 H137968 -0.018 10.073 3.072 0.7199 0.4137 1.8843 +42635TIP3 H237969 0.113 10.037 3.005 -1.3630 -0.9167 -1.7641 +42636TIP3 OH237970 10.762 4.665 22.454 -0.0281 -0.5885 -0.3065 +42636TIP3 H137971 10.856 4.646 22.456 0.1848 0.4651 -0.0361 +42636TIP3 H237972 10.756 4.758 22.436 -1.0405 -0.7364 -0.8249 +42637TIP3 OH237973 2.822 4.652 20.428 0.6538 -0.4963 -0.0796 +42637TIP3 H137974 2.771 4.638 20.507 2.0517 0.9419 1.1463 +42637TIP3 H237975 2.856 4.566 20.405 -0.5677 -1.0986 0.2942 +42638TIP3 OH237976 1.664 0.253 20.532 -0.0737 0.3086 0.1324 +42638TIP3 H137977 1.640 0.214 20.448 -0.0417 -1.4452 0.9095 +42638TIP3 H237978 1.737 0.312 20.510 -1.1143 1.1245 -1.2929 +42639TIP3 OH237979 4.947 1.722 0.176 0.1647 -0.0377 -0.1238 +42639TIP3 H137980 5.015 1.730 0.110 -0.5790 0.3188 -0.8526 +42639TIP3 H237981 4.917 1.811 0.192 -1.2116 -0.3156 -0.9657 +42640TIP3 OH237982 3.206 4.754 2.610 -0.4587 0.4731 -0.6495 +42640TIP3 H137983 3.259 4.713 2.679 -1.7714 -2.5389 -1.2685 +42640TIP3 H237984 3.256 4.832 2.584 1.4861 0.1128 1.6902 +42641TIP3 OH237985 9.157 6.766 19.550 0.3417 -0.1007 0.3714 +42641TIP3 H137986 9.095 6.702 19.515 0.9317 -0.4894 0.0356 +42641TIP3 H237987 9.204 6.719 19.618 -1.1080 0.7740 2.0542 +42642TIP3 OH237988 8.829 2.983 2.895 0.2027 0.2500 0.4157 +42642TIP3 H137989 8.860 3.030 2.972 -1.3141 2.1773 -0.0662 +42642TIP3 H237990 8.760 2.925 2.928 -0.2768 0.8960 0.5624 +42643TIP3 OH237991 0.952 8.888 0.506 -0.1591 -0.0238 -0.0797 +42643TIP3 H137992 1.017 8.953 0.477 -0.0196 -0.0550 0.1612 +42643TIP3 H237993 0.885 8.939 0.551 -0.1618 -0.0216 -0.0860 +42644TIP3 OH237994 1.693 2.144 18.682 0.0550 0.3854 0.6160 +42644TIP3 H137995 1.778 2.159 18.639 -0.5156 -0.5457 -0.9325 +42644TIP3 H237996 1.636 2.212 18.645 -0.5223 -0.6157 -0.4042 +42645TIP3 OH237997 10.090 3.971 20.320 -0.5499 0.2176 0.1891 +42645TIP3 H137998 10.079 3.888 20.274 1.0620 -0.0337 0.2070 +42645TIP3 H237999 10.001 4.001 20.336 -1.1782 -1.6433 0.4508 +42646TIP3 OH238000 8.153 2.267 1.106 -0.2425 -0.2218 -0.2569 +42646TIP3 H138001 8.137 2.333 1.039 0.0163 -1.1838 -1.2874 +42646TIP3 H238002 8.199 2.197 1.060 1.8472 -0.0209 1.3579 +42647TIP3 OH238003 9.083 4.938 20.140 0.0280 0.0936 0.3005 +42647TIP3 H138004 9.101 5.014 20.195 -0.6886 0.5710 -0.1040 +42647TIP3 H238005 9.018 4.888 20.189 -0.7168 0.5918 -0.1528 +42648TIP3 OH238006 4.367 9.488 20.982 0.2957 -0.3939 -0.0234 +42648TIP3 H138007 4.461 9.500 20.971 0.5310 -0.6930 1.5389 +42648TIP3 H238008 4.332 9.492 20.893 1.4503 2.3519 -0.4472 +42649TIP3 OH238009 8.429 9.299 0.083 -0.1077 0.0892 0.2373 +42649TIP3 H138010 8.428 9.210 0.120 0.4723 0.1664 0.4449 +42649TIP3 H238011 8.503 9.299 0.024 0.6641 0.8053 1.1712 +42650TIP3 OH238012 7.497 10.847 0.685 0.4042 -0.4075 -0.2760 +42650TIP3 H138013 7.446 10.888 0.616 0.9002 1.4267 0.3918 +42650TIP3 H238014 7.588 10.852 0.655 0.5231 -0.6021 0.0367 +42651TIP3 OH238015 7.217 10.681 0.055 -0.6548 -0.1176 0.2350 +42651TIP3 H138016 7.202 10.635 -0.028 -1.7399 -0.1916 0.4573 +42651TIP3 H238017 7.147 10.649 0.113 -0.5121 0.6831 0.8613 +42652TIP3 OH238018 10.073 1.980 1.977 -0.1925 0.7570 0.1743 +42652TIP3 H138019 10.092 2.047 1.912 0.9905 -0.2882 -0.6011 +42652TIP3 H238020 10.132 2.000 2.050 -0.5481 1.1171 0.3734 +42653TIP3 OH238021 3.428 2.106 2.854 -0.1169 -0.2937 0.0874 +42653TIP3 H138022 3.457 2.197 2.858 -0.3518 -0.2076 -0.1646 +42653TIP3 H238023 3.507 2.057 2.833 0.3731 -0.3416 1.8351 +42654TIP3 OH238024 1.707 3.132 22.391 0.0358 0.4534 0.3927 +42654TIP3 H138025 1.751 3.182 22.323 -0.0562 0.6366 0.4679 +42654TIP3 H238026 1.776 3.079 22.430 -0.2227 -1.0402 -1.0598 +42655TIP3 OH238027 6.583 2.892 19.423 -0.0615 0.4074 0.1840 +42655TIP3 H138028 6.587 2.856 19.511 2.3642 -4.1737 -1.4771 +42655TIP3 H238029 6.490 2.887 19.399 -0.3959 -0.8491 1.5964 +42656TIP3 OH238030 9.479 7.504 20.130 -0.3978 -0.3724 -0.4657 +42656TIP3 H138031 9.550 7.541 20.078 -3.0198 3.3111 -1.8920 +42656TIP3 H238032 9.399 7.538 20.089 -2.9695 -2.8676 1.9909 +42657TIP3 OH238033 3.280 4.529 21.797 -0.2654 -0.1026 -0.1169 +42657TIP3 H138034 3.352 4.568 21.747 0.7096 -1.2294 0.3591 +42657TIP3 H238035 3.232 4.476 21.733 -1.1858 1.2682 -0.6094 +42658TIP3 OH238036 7.875 3.111 0.333 0.3087 -0.1453 -0.2143 +42658TIP3 H138037 7.797 3.152 0.296 0.4818 0.5916 0.2288 +42658TIP3 H238038 7.908 3.055 0.262 -1.2130 -1.3267 -0.0602 +42659TIP3 OH238039 1.351 7.650 0.537 -0.0708 0.2994 0.7179 +42659TIP3 H138040 1.271 7.657 0.484 0.9338 -1.9281 -1.2719 +42659TIP3 H238041 1.407 7.720 0.505 0.9639 -1.6765 -2.1854 +42660TIP3 OH238042 6.825 10.533 0.345 -0.2889 -0.9892 -0.1284 +42660TIP3 H138043 6.742 10.556 0.304 -0.6543 -1.9873 0.0404 +42660TIP3 H238044 6.833 10.595 0.418 -0.2545 -0.0565 -0.9051 +42661TIP3 OH238045 0.907 10.333 1.913 0.0376 0.1975 -0.2610 +42661TIP3 H138046 0.982 10.336 1.972 0.3935 1.0189 -0.7417 +42661TIP3 H238047 0.916 10.249 1.868 -0.4962 -0.6491 1.1520 +42662TIP3 OH238048 6.513 9.855 19.326 0.8099 -0.0388 -0.4025 +42662TIP3 H138049 6.602 9.829 19.351 1.0746 0.0019 -1.2587 +42662TIP3 H238050 6.526 9.914 19.252 0.0340 -0.7885 -1.1510 +42663TIP3 OH238051 5.798 10.441 2.493 0.0819 0.3747 -0.0075 +42663TIP3 H138052 5.754 10.522 2.465 -1.0309 -0.4215 -0.6616 +42663TIP3 H238053 5.884 10.469 2.523 0.4403 1.5980 -1.9853 +42664TIP3 OH238054 4.565 3.540 21.463 -0.7563 -0.5561 0.1633 +42664TIP3 H138055 4.488 3.520 21.409 0.9641 -2.5868 -1.7108 +42664TIP3 H238056 4.544 3.502 21.549 -1.9905 -0.6752 -0.1653 +42665TIP3 OH238057 7.807 3.674 21.975 -0.1129 -0.1728 -0.0274 +42665TIP3 H138058 7.802 3.634 22.062 0.5209 1.0834 0.6041 +42665TIP3 H238059 7.881 3.735 21.981 -1.0350 1.0674 -0.9729 +42666TIP3 OH238060 3.506 5.198 20.251 0.6722 -0.2712 0.0357 +42666TIP3 H138061 3.488 5.164 20.339 -2.1934 1.6499 0.3376 +42666TIP3 H238062 3.500 5.121 20.194 -0.9282 -1.0494 1.1693 +42667TIP3 OH238063 7.555 1.889 2.677 -0.5045 -0.0698 0.1656 +42667TIP3 H138064 7.525 1.951 2.611 -0.9656 -1.1267 -0.6499 +42667TIP3 H238065 7.543 1.803 2.636 -0.2069 -0.7153 1.3909 +42668TIP3 OH238066 11.077 3.360 1.542 0.5528 0.3872 0.0388 +42668TIP3 H138067 11.137 3.362 1.468 -0.2515 0.7018 -0.6107 +42668TIP3 H238068 11.000 3.408 1.513 -0.1757 -0.3181 0.7365 +42669TIP3 OH238069 8.962 5.570 2.413 -0.2848 0.0471 0.0245 +42669TIP3 H138070 8.973 5.649 2.360 -2.0627 0.8266 0.7367 +42669TIP3 H238071 8.949 5.499 2.350 -0.6187 0.6642 -0.6043 +42670TIP3 OH238072 1.668 0.720 1.000 -0.0724 -0.4976 -0.6334 +42670TIP3 H138073 1.577 0.689 0.998 -0.8713 1.6940 -0.9136 +42670TIP3 H238074 1.692 0.730 0.908 -0.5775 1.5844 -0.5880 +42671TIP3 OH238075 10.186 6.340 3.030 0.2996 -0.3705 -0.5367 +42671TIP3 H138076 10.100 6.318 3.066 -0.0027 -1.0121 -1.5913 +42671TIP3 H238077 10.238 6.368 3.105 -1.3469 1.7349 -0.1090 +42672TIP3 OH238078 11.386 4.746 1.479 0.5057 -0.0825 0.2252 +42672TIP3 H138079 11.381 4.804 1.403 -5.6909 0.8881 0.9216 +42672TIP3 H238080 11.406 4.804 1.552 -3.3864 1.1066 0.5594 +42673TIP3 OH238081 4.361 3.407 0.157 -0.6351 -0.2801 0.0755 +42673TIP3 H138082 4.324 3.469 0.095 -3.5941 -1.7071 0.2778 +42673TIP3 H238083 4.328 3.435 0.242 0.3386 -0.5163 0.5492 +42674TIP3 OH238084 6.571 1.273 18.847 0.1779 -0.1251 -0.6419 +42674TIP3 H138085 6.637 1.217 18.887 0.4632 0.3247 -0.4742 +42674TIP3 H238086 6.488 1.244 18.885 0.3881 -0.0528 -0.1235 +42675TIP3 OH238087 3.571 0.867 22.521 -0.5533 -0.3368 0.5587 +42675TIP3 H138088 3.625 0.801 22.475 -1.0186 0.2017 -0.8036 +42675TIP3 H238089 3.482 0.833 22.515 -1.0913 1.2207 -1.8066 +42676TIP3 OH238090 8.002 9.394 22.498 0.7175 0.1626 0.3325 +42676TIP3 H138091 8.000 9.484 22.465 -0.3869 0.6396 1.6136 +42676TIP3 H238092 8.033 9.403 22.589 -0.7293 -0.5591 0.9287 +42677TIP3 OH238093 6.562 9.720 0.784 -0.5032 0.5199 -0.5738 +42677TIP3 H138094 6.637 9.774 0.760 0.2309 0.3190 1.0879 +42677TIP3 H238095 6.500 9.782 0.823 0.3579 0.2591 1.3749 +42678TIP3 OH238096 9.792 9.028 0.819 -0.4093 0.2099 0.0117 +42678TIP3 H138097 9.870 8.974 0.813 -0.7959 -0.6548 1.9065 +42678TIP3 H238098 9.722 8.967 0.841 -1.0587 1.3143 1.2015 +42679TIP3 OH238099 5.418 0.061 1.204 0.2998 -0.0599 -0.0969 +42679TIP3 H138100 5.503 0.067 1.160 0.5634 -1.0962 0.2558 +42679TIP3 H238101 5.368 -0.002 1.153 0.0504 -0.0973 0.1900 +42680TIP3 OH238102 7.813 5.310 22.498 0.3096 0.4483 0.1420 +42680TIP3 H138103 7.807 5.272 22.410 -1.4953 0.6491 0.1389 +42680TIP3 H238104 7.804 5.235 22.557 2.2727 0.2138 0.1972 +42681TIP3 OH238105 3.887 6.994 1.797 0.1017 -0.5447 0.6589 +42681TIP3 H138106 3.959 6.976 1.858 2.4164 0.3575 -1.5719 +42681TIP3 H238107 3.857 7.082 1.821 1.4702 0.0983 0.1820 +42682TIP3 OH238108 1.979 0.915 2.752 -0.2975 0.1146 -0.1779 +42682TIP3 H138109 1.941 0.901 2.838 -1.0646 1.2367 -0.3128 +42682TIP3 H238110 1.906 0.905 2.691 0.5647 -2.5089 -0.9091 +42683TIP3 OH238111 9.013 10.648 21.675 -0.1158 -0.0605 0.4414 +42683TIP3 H138112 9.033 10.639 21.769 -1.2597 0.5030 0.7526 +42683TIP3 H238113 9.069 10.720 21.646 -0.2270 0.1956 0.8442 +42684TIP3 OH238114 6.455 8.677 3.045 -0.3165 -0.4474 0.2732 +42684TIP3 H138115 6.513 8.691 2.970 0.4777 -0.2584 0.9057 +42684TIP3 H238116 6.485 8.594 3.082 -0.6796 -0.5202 0.4021 +42685TIP3 OH238117 11.043 6.857 3.081 0.2912 -0.5893 -0.2232 +42685TIP3 H138118 10.978 6.837 3.014 0.5619 -1.2106 -0.3119 +42685TIP3 H238119 11.010 6.936 3.123 0.2512 -0.0501 -1.2453 +42686TIP3 OH238120 1.831 8.949 1.277 0.7293 -0.4172 0.2794 +42686TIP3 H138121 1.744 8.963 1.241 0.7148 -1.8760 -0.3048 +42686TIP3 H238122 1.833 9.004 1.356 -0.2218 0.6614 -0.4018 +42687TIP3 OH238123 0.384 1.006 21.313 -0.0222 -0.2221 -0.0976 +42687TIP3 H138124 0.316 0.943 21.288 -0.2632 -0.6660 1.5316 +42687TIP3 H238125 0.465 0.954 21.315 0.1041 -0.0471 -0.5254 +42688TIP3 OH238126 11.174 9.936 2.419 -0.1015 -0.1213 0.2304 +42688TIP3 H138127 11.082 9.943 2.394 0.0501 -1.9822 -1.0651 +42688TIP3 H238128 11.222 9.969 2.343 0.3079 -1.1652 0.0194 +42689TIP3 OH238129 3.464 7.111 3.023 -0.0565 0.6301 0.1442 +42689TIP3 H138130 3.522 7.054 2.972 0.4102 -0.5546 1.8948 +42689TIP3 H238131 3.491 7.200 2.999 3.1911 0.1665 1.5251 +42690TIP3 OH238132 10.017 8.418 19.983 0.2194 0.1115 -0.4433 +42690TIP3 H138133 10.112 8.421 19.996 0.7285 -0.8191 -3.2119 +42690TIP3 H238134 9.994 8.505 19.951 0.0603 0.4052 0.4290 +42691TIP3 OH238135 11.487 8.327 21.576 0.1504 0.0947 0.5616 +42691TIP3 H138136 11.468 8.414 21.611 -0.1199 0.1204 0.3552 +42691TIP3 H238137 11.401 8.288 21.562 0.2710 -0.1648 0.5516 +42692TIP3 OH238138 0.769 4.136 18.573 -0.0952 0.1189 -0.3051 +42692TIP3 H138139 0.834 4.083 18.527 -0.6488 0.5716 -1.6815 +42692TIP3 H238140 0.807 4.152 18.659 2.0067 1.0425 -1.3207 +42693TIP3 OH238141 8.376 2.349 3.355 -0.2837 0.1565 -0.4264 +42693TIP3 H138142 8.374 2.266 3.404 -0.5788 -0.5441 -1.5729 +42693TIP3 H238143 8.284 2.366 3.334 -0.2480 0.9166 0.0092 +42694TIP3 OH238144 7.586 1.962 20.381 -0.2867 -0.1342 -0.4116 +42694TIP3 H138145 7.665 2.014 20.374 -1.1949 1.3584 -0.0625 +42694TIP3 H238146 7.615 1.872 20.367 1.1945 0.5353 -2.0348 +42695TIP3 OH238147 9.227 1.810 21.476 -0.2381 -0.1392 -0.3206 +42695TIP3 H138148 9.147 1.848 21.438 -0.3175 -0.3524 -0.3681 +42695TIP3 H238149 9.214 1.715 21.468 -2.0800 -0.4611 3.7075 +42696TIP3 OH238150 6.831 6.533 0.649 0.7784 -0.5583 0.7146 +42696TIP3 H138151 6.865 6.533 0.739 0.1607 -2.4037 0.9972 +42696TIP3 H238152 6.739 6.560 0.658 0.0819 -2.7997 0.9866 +42697TIP3 OH238153 6.075 1.142 3.389 -0.6273 0.7769 -0.1453 +42697TIP3 H138154 6.053 1.055 3.423 -3.7843 1.4360 -0.1651 +42697TIP3 H238155 6.087 1.128 3.295 -0.3581 0.2621 -0.0394 +42698TIP3 OH238156 2.925 9.768 2.082 -0.1338 0.2335 0.1023 +42698TIP3 H138157 2.861 9.838 2.099 -1.8590 -0.2762 -3.2484 +42698TIP3 H238158 2.871 9.691 2.064 1.5225 -0.7930 -0.7032 +42699TIP3 OH238159 10.881 3.510 0.101 0.1763 0.3043 -0.2109 +42699TIP3 H138160 10.944 3.547 0.039 0.7144 1.3943 0.9480 +42699TIP3 H238161 10.934 3.487 0.178 -0.6141 -0.2003 0.1908 +42700TIP3 OH238162 9.160 2.708 2.226 -0.1400 0.4476 -0.2548 +42700TIP3 H138163 9.110 2.752 2.295 -0.1928 -0.0015 -0.0046 +42700TIP3 H238164 9.227 2.772 2.202 -0.4578 0.8180 -0.1680 +42701TIP3 OH238165 6.382 8.063 22.071 0.2810 0.3647 0.0509 +42701TIP3 H138166 6.381 8.159 22.075 1.3865 0.3517 2.3405 +42701TIP3 H238167 6.336 8.036 22.151 0.3248 -1.0167 -0.3825 +42702TIP3 OH238168 2.054 8.751 20.333 -0.0228 -0.1750 -0.4544 +42702TIP3 H138169 2.095 8.822 20.382 0.3519 -1.2965 0.9430 +42702TIP3 H238170 2.118 8.680 20.335 -1.2521 -1.3343 0.1987 +42703TIP3 OH238171 8.753 6.281 20.468 0.1855 0.0526 0.0807 +42703TIP3 H138172 8.715 6.291 20.555 -0.3531 -0.0698 -0.1386 +42703TIP3 H238173 8.741 6.188 20.448 0.0962 0.1326 -0.2255 +42704TIP3 OH238174 6.467 0.106 3.801 0.7858 -0.2014 0.1514 +42704TIP3 H138175 6.533 0.043 3.770 -0.1553 -0.2340 -2.0047 +42704TIP3 H238176 6.482 0.112 3.895 3.2993 -0.8462 -0.1194 +42705TIP3 OH238177 10.442 11.590 4.296 -0.0787 -0.2177 0.3904 +42705TIP3 H138178 10.516 11.624 4.246 -0.6866 0.4460 -0.0785 +42705TIP3 H238179 10.474 11.508 4.334 1.4345 0.8359 1.5096 +42706TIP3 OH238180 0.009 8.071 1.676 -0.0193 -0.2437 0.4575 +42706TIP3 H138181 -0.020 8.074 1.584 -1.2718 -2.2574 0.7433 +42706TIP3 H238182 0.088 8.017 1.675 0.3098 0.2246 0.5136 +42707TIP3 OH238183 5.343 11.483 3.555 -0.1648 0.1090 0.3829 +42707TIP3 H138184 5.305 11.395 3.554 0.8175 -0.3863 2.1367 +42707TIP3 H238185 5.359 11.503 3.463 -1.1454 -1.2010 -0.1181 +42708TIP3 OH238186 11.162 8.353 2.793 0.0339 -0.4536 -0.0219 +42708TIP3 H138187 11.080 8.312 2.819 -1.1931 -0.0837 -2.8645 +42708TIP3 H238188 11.230 8.291 2.818 -1.1219 -0.9683 1.9899 +42709TIP3 OH238189 0.935 10.534 21.258 -0.2589 0.0157 -0.2530 +42709TIP3 H138190 0.987 10.556 21.336 2.6622 -0.2431 -2.0004 +42709TIP3 H238191 0.979 10.579 21.186 -3.4481 1.0731 -1.7224 +42710TIP3 OH238192 4.485 0.495 0.781 0.0576 0.0491 0.2631 +42710TIP3 H138193 4.422 0.535 0.721 0.3933 -1.9292 -1.5438 +42710TIP3 H238194 4.445 0.506 0.868 -0.5664 2.7765 -0.2891 +42711TIP3 OH238195 9.334 1.500 19.936 -0.1121 1.0218 0.1028 +42711TIP3 H138196 9.240 1.519 19.936 -0.0298 1.9678 -2.8400 +42711TIP3 H238197 9.339 1.408 19.910 -0.2105 0.1435 2.9060 +42712TIP3 OH238198 4.262 3.530 1.365 0.0257 0.0715 -0.3873 +42712TIP3 H138199 4.347 3.486 1.363 -0.8624 -1.8204 0.7055 +42712TIP3 H238200 4.226 3.517 1.277 1.9239 3.3221 -1.8196 +42713TIP3 OH238201 11.336 10.065 19.658 -0.3237 -0.5354 -0.4081 +42713TIP3 H138202 11.413 10.095 19.707 0.5545 -3.3618 0.1633 +42713TIP3 H238203 11.263 10.080 19.717 -0.2647 2.0407 -0.8867 +42714TIP3 OH238204 4.737 5.404 2.324 0.2722 0.1352 0.5824 +42714TIP3 H138205 4.735 5.326 2.379 1.0903 -0.0849 0.3073 +42714TIP3 H238206 4.646 5.417 2.296 0.1959 -0.9267 0.3262 +42715TIP3 OH238207 8.551 9.711 21.392 -0.1975 -0.6525 0.1194 +42715TIP3 H138208 8.466 9.734 21.429 -0.1618 -0.0502 -0.1648 +42715TIP3 H238209 8.531 9.646 21.324 -0.3043 -1.4259 0.8735 +42716TIP3 OH238210 7.805 9.159 1.671 0.2268 0.3618 -0.3666 +42716TIP3 H138211 7.801 9.123 1.582 -1.6374 1.1630 -0.6578 +42716TIP3 H238212 7.817 9.253 1.659 2.4512 0.2189 0.3324 +42717TIP3 OH238213 8.655 9.362 22.428 -0.7926 0.4406 0.0467 +42717TIP3 H138214 8.721 9.428 22.448 -0.1927 -0.4737 1.2022 +42717TIP3 H238215 8.599 9.403 22.362 0.7414 1.3573 -0.7570 +42718TIP3 OH238216 0.590 8.261 20.051 0.8061 0.2816 0.0524 +42718TIP3 H138217 0.591 8.329 19.983 -0.1369 -1.5510 -1.9165 +42718TIP3 H238218 0.509 8.212 20.035 3.5840 -4.3133 -1.8949 +42719TIP3 OH238219 10.110 3.360 0.858 -0.0902 0.3218 0.1573 +42719TIP3 H138220 10.094 3.320 0.943 -0.0859 -1.5474 -0.6926 +42719TIP3 H238221 10.202 3.389 0.862 -0.3623 1.1304 1.0967 +42720TIP3 OH238222 3.716 3.876 0.424 -0.0196 -0.1106 0.6201 +42720TIP3 H138223 3.757 3.962 0.430 0.4875 -0.1621 -1.3544 +42720TIP3 H238224 3.627 3.894 0.393 0.0924 -0.2769 0.1874 +42721TIP3 OH238225 10.595 6.649 19.163 0.3108 0.2392 -0.2390 +42721TIP3 H138226 10.570 6.612 19.079 -0.3819 0.0621 0.0420 +42721TIP3 H238227 10.619 6.574 19.217 1.2147 0.3863 -0.4167 +42722TIP3 OH238228 5.346 4.787 1.266 0.3812 -0.2445 -0.1608 +42722TIP3 H138229 5.278 4.795 1.333 0.6035 0.6888 -0.0327 +42722TIP3 H238230 5.428 4.797 1.315 0.5856 -0.5927 -0.4287 +42723TIP3 OH238231 2.700 6.024 19.838 -0.3523 -0.0417 -0.1069 +42723TIP3 H138232 2.677 6.094 19.899 -3.1619 1.5763 -2.6876 +42723TIP3 H238233 2.758 5.966 19.887 0.0552 2.7165 3.0031 +42724TIP3 OH238234 3.475 0.391 21.154 0.3190 0.3247 0.6649 +42724TIP3 H138235 3.415 0.398 21.080 0.6239 -0.8062 0.2913 +42724TIP3 H238236 3.424 0.347 21.222 0.5413 -0.1651 0.5264 +42725TIP3 OH238237 10.829 8.052 21.841 -0.0772 -0.5767 0.8064 +42725TIP3 H138238 10.752 8.086 21.795 0.0383 0.0777 1.0706 +42725TIP3 H238239 10.855 8.125 21.898 1.9784 0.0219 -0.7782 +42726TIP3 OH238240 7.749 8.072 20.229 -0.2695 0.3573 0.1915 +42726TIP3 H138241 7.842 8.075 20.206 -0.7453 0.2594 -1.9545 +42726TIP3 H238242 7.728 7.979 20.232 -0.0897 0.3447 1.7498 +42727TIP3 OH238243 5.371 9.572 0.354 -0.3615 -0.7186 0.1296 +42727TIP3 H138244 5.336 9.534 0.435 -0.1206 -0.3377 0.4172 +42727TIP3 H238245 5.408 9.498 0.306 -0.4751 -0.9393 0.3833 +42728TIP3 OH238246 0.095 8.692 19.094 -0.3352 -0.1711 -0.3602 +42728TIP3 H138247 0.188 8.675 19.079 -0.4643 -0.3186 -1.0261 +42728TIP3 H238248 0.070 8.630 19.163 0.0110 -0.2652 -0.3173 +42729TIP3 OH238249 4.850 9.813 20.066 0.2616 0.1111 -0.2986 +42729TIP3 H138250 4.823 9.882 20.127 2.0545 -0.1323 0.8402 +42729TIP3 H238251 4.924 9.771 20.109 0.2668 -1.4518 -1.7308 +42730TIP3 OH238252 7.221 8.390 20.306 -0.2142 0.5108 -0.0222 +42730TIP3 H138253 7.228 8.378 20.212 -0.3545 1.0831 -0.1046 +42730TIP3 H238254 7.308 8.367 20.340 0.2985 1.7767 -0.4445 +42731TIP3 OH238255 4.300 8.058 19.902 -0.0712 -0.0096 -0.4268 +42731TIP3 H138256 4.233 8.000 19.864 -0.7895 0.6435 -0.1770 +42731TIP3 H238257 4.262 8.145 19.896 0.2190 0.2236 0.9035 +42732TIP3 OH238258 11.391 6.600 0.277 -0.0445 0.0381 -0.0705 +42732TIP3 H138259 11.330 6.658 0.321 -0.3630 -0.9709 0.8632 +42732TIP3 H238260 11.347 6.515 0.275 1.0189 -0.5335 -0.0440 +42733TIP3 OH238261 8.360 8.503 18.418 -0.0722 0.5318 -0.3243 +42733TIP3 H138262 8.368 8.585 18.370 -0.5016 0.3687 -0.6776 +42733TIP3 H238263 8.450 8.483 18.445 -0.1277 1.8205 0.9701 +42734TIP3 OH238264 6.581 8.910 0.411 0.4843 0.3862 -0.2681 +42734TIP3 H138265 6.642 8.903 0.484 -0.1091 1.1634 0.3270 +42734TIP3 H238266 6.594 9.000 0.378 0.6591 0.0853 -1.0428 +42735TIP3 OH238267 8.128 10.402 21.933 0.0207 0.6445 -0.3275 +42735TIP3 H138268 8.158 10.492 21.926 0.2836 0.5113 -0.9906 +42735TIP3 H238269 8.208 10.349 21.934 -0.1402 0.3963 -0.2893 +42736TIP3 OH238270 0.190 0.587 2.616 0.4792 0.3122 -0.4341 +42736TIP3 H138271 0.268 0.577 2.671 0.1326 1.0495 0.2040 +42736TIP3 H238272 0.118 0.598 2.678 0.1205 1.4935 -1.0263 +42737TIP3 OH238273 9.999 7.265 2.956 -0.2172 0.2430 -0.4403 +42737TIP3 H138274 10.059 7.314 3.013 0.7104 -1.3204 0.0150 +42737TIP3 H238275 10.053 7.239 2.882 -0.9875 0.8421 -1.2205 +42738TIP3 OH238276 7.031 0.915 1.450 0.2280 0.4105 -0.1670 +42738TIP3 H138277 7.057 0.860 1.523 -1.0314 -1.2178 -0.8732 +42738TIP3 H238278 6.953 0.962 1.481 -0.9791 -1.1162 -0.7588 +42739TIP3 OH238279 4.413 3.997 20.150 0.4867 -0.2128 0.5317 +42739TIP3 H138280 4.344 4.010 20.084 1.3920 -0.5689 -0.5167 +42739TIP3 H238281 4.449 4.085 20.164 -0.7238 0.1411 1.7602 +42740TIP3 OH238282 7.788 4.917 0.071 0.1824 -0.0823 0.2742 +42740TIP3 H138283 7.791 5.002 0.114 -1.0208 -1.0780 2.4801 +42740TIP3 H238284 7.695 4.899 0.057 0.4785 -0.4204 -1.5500 +42741TIP3 OH238285 11.267 0.348 1.632 -0.5197 0.5711 -0.1662 +42741TIP3 H138286 11.336 0.320 1.573 -1.1565 0.7457 -1.0141 +42741TIP3 H238287 11.208 0.272 1.638 -1.6197 1.2684 -1.5304 +42742TIP3 OH238288 5.953 8.985 3.597 0.1444 -0.7160 0.0475 +42742TIP3 H138289 5.874 8.933 3.579 0.0210 -0.3878 -0.3674 +42742TIP3 H238290 6.025 8.927 3.572 0.0173 -0.8000 -0.1338 +42743TIP3 OH238291 0.214 4.751 2.384 -0.8011 -0.4434 0.1959 +42743TIP3 H138292 0.151 4.684 2.357 -0.8395 -0.4883 0.3962 +42743TIP3 H238293 0.161 4.830 2.396 -0.4656 0.2240 -2.1861 +42744TIP3 OH238294 5.493 5.234 3.582 0.4767 0.0067 0.4469 +42744TIP3 H138295 5.549 5.164 3.548 -1.0694 -0.5464 -1.1727 +42744TIP3 H238296 5.513 5.239 3.675 0.1333 -3.1274 0.7788 +42745TIP3 OH238297 4.071 2.236 19.629 -0.2959 -0.2452 0.1437 +42745TIP3 H138298 3.990 2.286 19.632 0.5123 1.4867 -2.7716 +42745TIP3 H238299 4.072 2.198 19.540 0.6182 -2.9328 1.1979 +42746TIP3 OH238300 4.800 4.296 2.699 -0.3739 -0.1352 -0.4162 +42746TIP3 H138301 4.744 4.338 2.633 -1.1983 0.6721 0.7695 +42746TIP3 H238302 4.777 4.339 2.781 2.1263 0.3592 0.1083 +42747TIP3 OH238303 5.687 6.871 2.604 -0.3594 -0.4698 0.1425 +42747TIP3 H138304 5.658 6.954 2.566 2.5932 0.6164 -0.0183 +42747TIP3 H238305 5.717 6.819 2.530 -1.4640 -1.4171 0.3278 +42748TIP3 OH238306 8.106 11.254 19.428 0.9561 -0.0991 -0.0508 +42748TIP3 H138307 8.108 11.349 19.433 -1.7603 0.0318 0.5614 +42748TIP3 H238308 8.014 11.233 19.408 1.4452 -2.5912 -0.0839 +42749TIP3 OH238309 9.392 8.329 1.269 0.1681 0.2431 0.6502 +42749TIP3 H138310 9.480 8.292 1.281 0.3932 1.3105 2.9368 +42749TIP3 H238311 9.407 8.419 1.239 -0.1544 0.3221 0.7197 +42750TIP3 OH238312 9.731 1.540 18.899 0.0793 -0.2133 -0.0709 +42750TIP3 H138313 9.683 1.574 18.824 0.5311 -1.0001 -0.7437 +42750TIP3 H238314 9.822 1.568 18.884 -0.1624 1.4965 1.3242 +42751TIP3 OH238315 1.007 4.636 19.232 0.3188 0.0440 -1.1096 +42751TIP3 H138316 0.974 4.705 19.288 -1.0898 -0.8556 -0.7690 +42751TIP3 H238317 0.952 4.641 19.153 -1.0422 -1.7392 -0.3614 +42752TIP3 OH238318 4.033 9.948 0.459 -0.3809 0.3875 0.4748 +42752TIP3 H138319 3.975 9.919 0.529 -1.1237 0.4394 -0.1060 +42752TIP3 H238320 3.994 10.029 0.427 -0.0845 0.3355 -0.0363 +42753TIP3 OH238321 6.271 6.096 19.662 -0.2001 -0.1339 0.1481 +42753TIP3 H138322 6.356 6.135 19.682 -1.6909 2.0516 3.0348 +42753TIP3 H238323 6.284 6.051 19.579 3.8546 -0.2886 0.6754 +42754TIP3 OH238324 11.182 0.667 19.930 -0.0754 0.1017 0.1806 +42754TIP3 H138325 11.210 0.691 20.018 0.7849 -0.0266 -0.0478 +42754TIP3 H238326 11.229 0.586 19.911 -1.1436 -0.5005 0.0342 +42755TIP3 OH238327 6.953 10.946 0.273 0.4759 -0.1714 -0.0300 +42755TIP3 H138328 6.894 10.995 0.215 -0.8187 0.6022 1.8291 +42755TIP3 H238329 6.900 10.872 0.302 1.1684 -0.6426 0.0375 +42756TIP3 OH238330 9.656 9.828 21.649 -0.1656 0.4944 -0.0586 +42756TIP3 H138331 9.657 9.915 21.688 1.7107 0.6465 -0.3232 +42756TIP3 H238332 9.745 9.795 21.662 -0.3651 -0.7187 -1.4083 +42757TIP3 OH238333 10.630 1.624 0.241 0.1176 0.4464 -0.2991 +42757TIP3 H138334 10.586 1.663 0.165 -3.2901 0.1250 1.2910 +42757TIP3 H238335 10.680 1.695 0.279 0.8717 0.9384 -2.0850 +42758TIP3 OH238336 0.409 7.903 19.175 -0.6741 -0.1032 -0.0728 +42758TIP3 H138337 0.465 7.938 19.243 1.5981 -0.0065 -1.8587 +42758TIP3 H238338 0.359 7.833 19.218 -0.0093 0.5454 1.8500 +42759TIP3 OH238339 6.326 11.443 2.699 0.2779 -0.4646 0.4167 +42759TIP3 H138340 6.411 11.421 2.661 0.5783 -0.1592 0.9093 +42759TIP3 H238341 6.262 11.412 2.634 0.7848 0.2649 -0.4573 +42760TIP3 OH238342 4.617 10.022 19.840 -0.1352 0.0235 0.2444 +42760TIP3 H138343 4.634 10.115 19.826 1.5608 -0.2794 0.1076 +42760TIP3 H238344 4.544 10.002 19.781 -2.0326 1.7223 1.8885 +42761TIP3 OH238345 1.811 10.659 22.079 -0.0209 0.6063 0.6494 +42761TIP3 H138346 1.734 10.686 22.129 0.5301 0.0284 1.8672 +42761TIP3 H238347 1.796 10.567 22.058 -0.7014 1.0903 -1.1865 +42762TIP3 OH238348 6.934 0.554 19.475 0.8755 -0.0156 -0.4067 +42762TIP3 H138349 6.893 0.634 19.443 1.2938 0.0731 -0.7350 +42762TIP3 H238350 6.904 0.486 19.414 -0.5504 -0.3725 0.6430 +42763TIP3 OH238351 3.457 6.503 1.595 0.1820 0.5766 0.2175 +42763TIP3 H138352 3.505 6.554 1.531 0.7069 1.3716 1.2324 +42763TIP3 H238353 3.429 6.425 1.546 -0.3510 1.6394 -1.2599 +42764TIP3 OH238354 7.139 5.647 1.174 0.2569 0.0710 0.4756 +42764TIP3 H138355 7.062 5.648 1.118 -0.1058 1.9520 0.9469 +42764TIP3 H238356 7.213 5.641 1.114 -0.1564 1.2069 -0.1707 +42765TIP3 OH238357 11.332 4.201 1.126 -0.6725 0.0324 0.2127 +42765TIP3 H138358 11.424 4.193 1.152 -0.0774 0.4102 -1.6328 +42765TIP3 H238359 11.283 4.158 1.196 0.9016 -0.1169 1.2573 +42766TIP3 OH238360 11.316 8.293 20.411 -0.1059 -0.9319 0.1281 +42766TIP3 H138361 11.328 8.368 20.353 -0.3766 0.1093 1.3699 +42766TIP3 H238362 11.386 8.301 20.476 -0.2776 -1.6258 0.4188 +42767TIP3 OH238363 1.742 11.504 18.610 -0.1072 -0.1060 0.3536 +42767TIP3 H138364 1.745 11.444 18.535 -2.2773 0.8775 -0.6025 +42767TIP3 H238365 1.801 11.576 18.585 2.6735 -1.7945 1.5954 +42768TIP3 OH238366 7.595 1.759 22.129 -0.4040 0.0339 -0.4614 +42768TIP3 H138367 7.591 1.682 22.073 0.3972 0.5204 -1.2105 +42768TIP3 H238368 7.660 1.737 22.196 -0.0810 0.0972 -0.7496 +42769TIP3 OH238369 7.087 3.910 20.193 0.0586 0.1722 0.4215 +42769TIP3 H138370 7.097 3.831 20.141 -0.4841 -0.2894 1.0076 +42769TIP3 H238371 7.018 3.960 20.148 -0.7163 -0.4236 0.9150 +42770TIP3 OH238372 8.128 1.865 0.655 -0.2435 -0.8376 -0.3612 +42770TIP3 H138373 8.074 1.787 0.660 -0.2697 -0.8479 -0.7299 +42770TIP3 H238374 8.070 1.933 0.622 -0.6763 -0.2076 1.6161 +42771TIP3 OH238375 2.217 0.875 1.722 0.3883 -0.4472 -0.1064 +42771TIP3 H138376 2.305 0.836 1.725 0.2001 -0.8494 1.7190 +42771TIP3 H238377 2.217 0.927 1.642 2.7736 0.6461 0.4961 +42772TIP3 OH238378 2.195 5.788 0.483 -0.0680 0.4173 -0.4391 +42772TIP3 H138379 2.242 5.769 0.564 -3.4727 -1.4690 1.3314 +42772TIP3 H238380 2.263 5.795 0.416 2.8449 1.2796 2.4079 +42773TIP3 OH238381 4.084 8.558 0.722 -0.2110 0.7654 -0.0680 +42773TIP3 H138382 4.086 8.543 0.628 1.3736 1.0755 -0.1172 +42773TIP3 H238383 4.157 8.618 0.738 0.2681 -0.1819 1.4955 +42774TIP3 OH238384 7.333 7.364 3.787 -0.0410 0.0402 -0.1493 +42774TIP3 H138385 7.396 7.295 3.768 -0.5728 -0.6094 0.4054 +42774TIP3 H238386 7.362 7.438 3.734 0.6095 -0.5632 -0.6518 +42775TIP3 OH238387 7.176 3.377 20.267 -0.2417 -0.0127 -0.4789 +42775TIP3 H138388 7.093 3.419 20.242 0.0106 0.6033 -0.3205 +42775TIP3 H238389 7.198 3.416 20.352 1.4325 1.7046 -1.6082 +42776TIP3 OH238390 8.651 5.230 0.117 0.4942 -0.4820 0.2938 +42776TIP3 H138391 8.705 5.150 0.115 0.3119 -0.5983 0.0127 +42776TIP3 H238392 8.702 5.292 0.169 1.0218 -0.5021 -0.1954 +42777TIP3 OH238393 2.776 9.511 3.403 -0.7760 -0.4255 0.3011 +42777TIP3 H138394 2.795 9.593 3.449 -0.6329 0.5842 -1.4645 +42777TIP3 H238395 2.862 9.470 3.391 -0.7685 -0.4825 0.5433 +42778TIP3 OH238396 1.716 11.040 0.710 0.1778 0.2253 -0.6485 +42778TIP3 H138397 1.686 11.129 0.728 -2.9445 -0.9049 0.4415 +42778TIP3 H238398 1.734 11.039 0.616 1.4566 2.2541 -0.4833 +42779TIP3 OH238399 6.756 0.444 0.209 -1.0385 0.4235 0.1586 +42779TIP3 H138400 6.819 0.433 0.280 -0.4598 3.0037 0.1325 +42779TIP3 H238401 6.807 0.427 0.129 -1.2628 -0.7705 0.2448 +42780TIP3 OH238402 1.666 9.910 0.576 0.3746 -0.3225 0.1390 +42780TIP3 H138403 1.736 9.883 0.517 0.6928 1.7143 -0.5083 +42780TIP3 H238404 1.616 9.974 0.526 1.4045 2.4788 2.3834 +42781TIP3 OH238405 11.400 2.121 20.384 -0.2436 0.2484 -0.2284 +42781TIP3 H138406 11.448 2.199 20.358 0.7381 -0.6417 -1.1520 +42781TIP3 H238407 11.339 2.152 20.451 0.7500 1.6351 0.0720 +42782TIP3 OH238408 5.140 7.669 22.117 0.2206 0.1650 -0.2203 +42782TIP3 H138409 5.121 7.582 22.083 1.8610 0.4622 -2.0800 +42782TIP3 H238410 5.128 7.661 22.211 0.5154 -2.1320 -0.3222 +42783TIP3 OH238411 2.159 8.805 0.428 0.0742 0.1366 0.5216 +42783TIP3 H138412 2.201 8.887 0.403 -0.3555 0.6170 1.3528 +42783TIP3 H238413 2.066 8.820 0.414 -0.1889 0.4105 2.3036 +42784TIP3 OH238414 8.718 3.606 18.959 -0.1882 0.4937 -0.5100 +42784TIP3 H138415 8.743 3.517 18.935 1.1076 0.3621 1.1268 +42784TIP3 H238416 8.716 3.605 19.055 0.5403 2.4085 -0.4316 +42785TIP3 OH238417 7.455 8.782 21.079 0.1893 -0.3157 -0.2675 +42785TIP3 H138418 7.383 8.782 21.017 0.5649 0.6547 -0.7174 +42785TIP3 H238419 7.430 8.717 21.145 -0.8291 -0.3871 -0.7100 +42786TIP3 OH238420 5.090 5.234 21.408 0.0265 -0.2996 -0.1801 +42786TIP3 H138421 5.006 5.279 21.412 -0.3901 -1.0035 -0.8451 +42786TIP3 H238422 5.145 5.281 21.471 0.1813 2.3705 -2.0899 +42787TIP3 OH238423 2.535 9.792 19.899 -0.3714 -0.7683 0.5001 +42787TIP3 H138424 2.504 9.720 19.954 1.8054 -0.6418 2.0310 +42787TIP3 H238425 2.524 9.760 19.809 -0.7668 -2.4316 1.1051 +42788TIP3 OH238426 7.908 8.887 2.819 -0.1661 0.4134 -0.2645 +42788TIP3 H138427 7.843 8.822 2.793 0.5966 -0.1157 -0.8885 +42788TIP3 H238428 7.913 8.947 2.745 1.8408 -0.9662 -1.3305 +42789TIP3 OH238429 6.001 6.696 3.406 0.5925 -0.0727 -0.3820 +42789TIP3 H138430 6.060 6.655 3.343 -2.2970 -1.6090 -2.3519 +42789TIP3 H238431 5.946 6.624 3.437 -0.9169 1.4003 0.5482 +42790TIP3 OH238432 6.720 0.728 0.106 0.0527 0.1923 -0.4420 +42790TIP3 H138433 6.702 0.634 0.099 0.1958 0.1551 -0.3357 +42790TIP3 H238434 6.768 0.736 0.189 -2.4262 0.7224 1.0386 +42791TIP3 OH238435 9.232 6.821 10.599 0.1863 -0.3753 0.2088 +42791TIP3 H138436 9.218 6.841 10.506 0.8164 -1.5047 -0.1542 +42791TIP3 H238437 9.244 6.906 10.640 1.0919 0.0849 -0.9519 +42792TIP3 OH238438 4.557 1.952 0.125 0.5085 -0.4528 0.0822 +42792TIP3 H138439 4.647 1.966 0.153 0.4414 1.2549 -0.4291 +42792TIP3 H238440 4.534 2.032 0.077 -0.8563 -1.3840 -0.8994 +42793TIP3 OH238441 7.335 0.198 18.676 1.1183 -0.1401 0.4658 +42793TIP3 H138442 7.252 0.199 18.724 2.5047 -0.1275 3.0442 +42793TIP3 H238443 7.319 0.254 18.601 -0.5762 1.7121 2.0655 +42794TIP3 OH238444 8.006 5.642 22.149 -0.1229 -0.1751 -0.1708 +42794TIP3 H138445 7.979 5.732 22.131 -1.4985 -0.6295 -0.4727 +42794TIP3 H238446 8.072 5.649 22.218 1.4951 1.2381 -1.7414 +42795TIP3 OH238447 6.058 1.192 0.195 -0.6076 0.1352 -0.2948 +42795TIP3 H138448 6.132 1.162 0.247 0.2454 0.6404 -1.1809 +42795TIP3 H238449 6.046 1.124 0.129 -1.7190 -0.5307 0.5493 +42796TIP3 OH238450 6.808 0.935 19.167 -0.4516 0.3327 -0.5750 +42796TIP3 H138451 6.904 0.927 19.161 -0.6484 -2.4526 -1.6206 +42796TIP3 H238452 6.784 0.869 19.232 -1.7427 0.2344 -1.1370 +42797TIP3 OH238453 10.186 5.937 9.965 0.4777 -0.2168 0.4107 +42797TIP3 H138454 10.240 5.930 9.886 -1.0170 1.0627 -0.7871 +42797TIP3 H238455 10.197 5.853 10.009 -0.0530 -1.7254 -2.1144 +42798TIP3 OH238456 8.149 4.973 22.132 0.4041 -0.0699 0.3598 +42798TIP3 H138457 8.205 4.935 22.201 -0.8995 -3.4768 -0.2637 +42798TIP3 H238458 8.068 4.923 22.137 -1.2447 2.2750 -1.1469 +42799TIP3 OH238459 6.375 8.114 21.116 0.2757 0.1580 -0.3421 +42799TIP3 H138460 6.313 8.044 21.136 0.2557 -0.1559 -1.4602 +42799TIP3 H238461 6.386 8.110 21.021 1.3444 0.7780 -0.2558 +42800TIP3 OH238462 10.079 2.359 2.171 0.0249 -0.2150 0.3162 +42800TIP3 H138463 10.111 2.448 2.153 -0.4445 0.3215 1.9642 +42800TIP3 H238464 10.117 2.305 2.101 0.3739 1.2577 -0.6729 +42801TIP3 OH238465 6.091 0.466 21.039 -0.2628 0.5673 0.3638 +42801TIP3 H138466 6.182 0.453 21.066 0.3839 3.9013 0.1647 +42801TIP3 H238467 6.090 0.552 20.998 -3.2386 -0.0505 -1.1194 +42802TIP3 OH238468 3.902 6.673 21.560 -0.8864 0.3091 0.2926 +42802TIP3 H138469 3.897 6.747 21.499 -1.3947 1.2901 1.4722 +42802TIP3 H238470 3.811 6.647 21.574 -0.7720 0.0847 0.6338 +42803TIP3 OH238471 10.878 8.506 0.693 0.2876 0.1192 0.7737 +42803TIP3 H138472 10.828 8.491 0.774 -0.2503 0.6180 0.5460 +42803TIP3 H238473 10.820 8.561 0.640 1.1327 0.8253 0.5554 +42804TIP3 OH238474 2.898 11.169 0.357 -0.4974 -0.5184 -0.7117 +42804TIP3 H138475 2.957 11.123 0.416 -3.4359 -1.7048 1.5898 +42804TIP3 H238476 2.909 11.262 0.379 0.9394 -0.6471 -0.8444 +42805TIP3 OH238477 1.684 0.195 21.426 0.4531 0.1474 0.0045 +42805TIP3 H138478 1.602 0.244 21.424 1.2459 1.5340 -2.0228 +42805TIP3 H238479 1.695 0.163 21.336 2.3510 0.3959 0.1034 +42806TIP3 OH238480 1.004 8.134 3.633 0.8528 -0.2980 0.1350 +42806TIP3 H138481 1.010 8.140 3.728 -1.5685 -0.1462 0.3499 +42806TIP3 H238482 0.979 8.043 3.616 -0.0041 -0.0121 -0.2253 +42807TIP3 OH238483 8.652 5.290 13.712 0.0537 -0.2839 0.3447 +42807TIP3 H138484 8.669 5.332 13.796 1.1828 0.7817 -0.3678 +42807TIP3 H238485 8.731 5.239 13.694 1.7281 2.7341 -1.8710 +42808TIP3 OH238486 4.081 9.335 20.040 -0.0830 -0.1197 -0.2192 +42808TIP3 H138487 4.102 9.335 20.133 -0.4535 -0.4730 -0.1340 +42808TIP3 H238488 4.057 9.426 20.021 -1.2139 -0.2943 0.3093 +42809TIP3 OH238489 1.844 5.377 19.227 0.2881 -0.0099 -0.0111 +42809TIP3 H138490 1.814 5.367 19.136 1.1510 1.6233 -0.5066 +42809TIP3 H238491 1.923 5.430 19.221 0.0437 0.6298 1.7395 +42810TIP3 OH238492 1.544 1.688 20.598 0.3998 0.1240 0.1733 +42810TIP3 H138493 1.494 1.622 20.551 -0.1137 0.2608 0.5227 +42810TIP3 H238494 1.488 1.765 20.598 0.0905 -0.0768 1.5919 +42811TIP3 OH238495 8.755 5.114 19.523 0.4846 0.0435 0.3279 +42811TIP3 H138496 8.819 5.165 19.573 1.4249 0.7307 -1.4715 +42811TIP3 H238497 8.805 5.041 19.487 -0.1354 -0.3532 0.2462 +42812TIP3 OH238498 10.724 2.196 3.478 -0.3246 0.3184 -0.2877 +42812TIP3 H138499 10.648 2.251 3.496 -0.5835 0.3864 -1.4718 +42812TIP3 H238500 10.716 2.123 3.539 -1.6073 0.0897 -0.6874 +42813TIP3 OH238501 7.564 1.544 20.008 0.6568 0.9212 0.2371 +42813TIP3 H138502 7.658 1.532 19.998 0.5579 0.5725 -0.3083 +42813TIP3 H238503 7.531 1.555 19.919 0.3339 2.2774 0.4953 +42814TIP3 OH238504 4.303 3.973 1.536 0.6835 -0.8201 -0.0329 +42814TIP3 H138505 4.371 4.025 1.493 0.8036 0.2917 1.4161 +42814TIP3 H238506 4.349 3.927 1.607 -0.0285 -0.1744 0.8676 +42815TIP3 OH238507 4.297 4.727 1.548 -0.0037 -0.6275 0.1597 +42815TIP3 H138508 4.229 4.728 1.616 -0.0374 -2.9626 0.2339 +42815TIP3 H238509 4.257 4.681 1.475 1.1562 -1.1425 -0.1660 +42816TIP3 OH238510 5.881 4.770 1.186 0.5313 0.1002 0.1103 +42816TIP3 H138511 5.950 4.755 1.121 -0.0406 3.5563 -1.5436 +42816TIP3 H238512 5.809 4.714 1.158 1.1056 -0.1607 -0.8892 +42817TIP3 OH238513 8.126 4.123 0.900 0.9446 0.1542 -0.5179 +42817TIP3 H138514 8.107 4.118 0.806 0.3465 -0.5127 -0.3634 +42817TIP3 H238515 8.049 4.164 0.938 0.3966 -1.2596 -0.0798 +42818TIP3 OH238516 3.763 8.854 19.931 -0.0484 0.1591 -0.7060 +42818TIP3 H138517 3.793 8.941 19.956 1.2060 -0.6579 0.8473 +42818TIP3 H238518 3.668 8.857 19.942 0.0406 1.1534 -0.0910 +42819TIP3 OH238519 4.134 1.970 1.227 0.4390 -0.3949 0.0381 +42819TIP3 H138520 4.082 2.050 1.219 0.2584 -0.4836 0.3228 +42819TIP3 H238521 4.122 1.926 1.142 2.1507 0.8333 -0.9113 +42820TIP3 OH238522 1.675 11.550 19.328 -0.2627 0.8656 0.6890 +42820TIP3 H138523 1.615 11.583 19.261 -0.7275 -0.2637 0.5154 +42820TIP3 H238524 1.632 11.572 19.411 -0.6603 0.5547 0.5718 +42821TIP3 OH238525 0.363 3.299 21.262 -0.4092 -0.0808 -0.1746 +42821TIP3 H138526 0.376 3.379 21.210 0.6604 0.0929 0.3228 +42821TIP3 H238527 0.268 3.290 21.270 -0.5424 1.1104 -0.2899 +42822TIP3 OH238528 3.215 7.884 0.702 -0.1156 -0.0643 0.2116 +42822TIP3 H138529 3.283 7.892 0.635 -0.2825 2.0118 0.2277 +42822TIP3 H238530 3.180 7.796 0.690 2.1567 -0.9849 -0.1666 +42823TIP3 OH238531 4.175 1.806 21.790 0.3855 0.5198 -0.7574 +42823TIP3 H138532 4.174 1.744 21.717 -2.2654 1.6547 -1.8299 +42823TIP3 H238533 4.119 1.878 21.760 -0.7565 1.0859 2.3498 +42824TIP3 OH238534 10.225 9.107 3.555 -0.0157 0.2694 0.4014 +42824TIP3 H138535 10.274 9.149 3.626 0.0521 1.4291 -0.3061 +42824TIP3 H238536 10.141 9.152 3.554 0.5862 1.4610 -1.3149 +42825TIP3 OH238537 5.541 10.370 0.699 -0.6266 -0.3501 -0.5126 +42825TIP3 H138538 5.617 10.424 0.677 -0.5357 -0.5128 -0.5949 +42825TIP3 H238539 5.559 10.339 0.788 -1.6290 1.4396 0.3741 +42826TIP3 OH238540 1.049 11.055 3.223 0.0158 0.3931 0.4776 +42826TIP3 H138541 1.143 11.067 3.238 0.1355 0.9274 -0.6017 +42826TIP3 H238542 1.015 11.022 3.307 1.5072 -1.8802 0.2529 +42827TIP3 OH238543 1.573 1.127 2.806 0.1328 -0.6584 -0.1231 +42827TIP3 H138544 1.612 1.080 2.879 -0.3233 -0.6290 0.1470 +42827TIP3 H238545 1.582 1.219 2.829 1.9432 -0.5408 -1.1254 +42828TIP3 OH238546 4.625 0.504 19.473 -0.9820 -0.5736 -0.1767 +42828TIP3 H138547 4.572 0.535 19.547 -0.5267 -1.1851 0.4210 +42828TIP3 H238548 4.714 0.530 19.494 -0.9968 0.2129 -1.0516 +42829TIP3 OH238549 2.333 10.847 20.531 -0.0834 -0.1751 -0.1400 +42829TIP3 H138550 2.258 10.855 20.590 0.2694 2.3081 0.0845 +42829TIP3 H238551 2.297 10.859 20.443 -0.5340 -3.4033 -0.5237 +42830TIP3 OH238552 1.978 1.468 2.133 0.5014 -0.1694 0.2902 +42830TIP3 H138553 2.005 1.377 2.138 -0.8370 -0.5329 2.1181 +42830TIP3 H238554 1.923 1.473 2.055 1.0702 -0.7787 -0.1555 +42831TIP3 OH238555 7.991 2.027 21.793 -0.2266 0.3427 0.2652 +42831TIP3 H138556 8.048 2.103 21.806 0.1251 0.4501 -1.5415 +42831TIP3 H238557 7.996 1.978 21.875 0.4151 1.6947 1.0648 +42832TIP3 OH238558 3.025 0.178 0.208 0.7948 0.5420 -0.7667 +42832TIP3 H138559 3.117 0.167 0.231 0.1915 -0.5800 1.3570 +42832TIP3 H238560 2.986 0.091 0.217 0.1359 0.1178 -5.2352 +42833TIP3 OH238561 2.400 3.283 2.769 0.3082 -0.0066 -0.1830 +42833TIP3 H138562 2.344 3.356 2.795 0.3263 0.0173 -0.2109 +42833TIP3 H238563 2.389 3.218 2.838 0.7512 0.2675 0.1532 +42834TIP3 OH238564 6.184 3.683 18.849 0.6430 -0.0408 0.0308 +42834TIP3 H138565 6.179 3.761 18.904 0.1714 -0.9337 1.3112 +42834TIP3 H238566 6.263 3.638 18.878 1.7254 0.6727 -1.7221 +42835TIP3 OH238567 3.533 3.362 1.647 0.1020 0.2096 0.4467 +42835TIP3 H138568 3.531 3.458 1.653 -1.3322 0.3363 -1.4679 +42835TIP3 H238569 3.478 3.333 1.719 0.9552 0.7804 1.3606 +42836TIP3 OH238570 4.883 2.115 2.875 0.1423 0.1635 0.4679 +42836TIP3 H138571 4.966 2.147 2.912 -0.3146 -0.4526 2.1197 +42836TIP3 H238572 4.859 2.181 2.810 0.6981 1.6428 1.7048 +42837TIP3 OH238573 9.045 1.494 3.044 0.4516 0.3119 0.1091 +42837TIP3 H138574 9.047 1.450 2.959 0.6172 -0.5737 0.5629 +42837TIP3 H238575 9.004 1.431 3.103 -0.9151 1.4425 0.4057 +42838TIP3 OH238576 10.336 8.864 1.336 0.3003 0.0807 -0.0246 +42838TIP3 H138577 10.428 8.881 1.353 0.5741 -0.2079 -1.1150 +42838TIP3 H238578 10.291 8.887 1.417 1.1944 1.3356 0.1343 +42839TIP3 OH238579 6.652 5.309 22.493 -0.2695 0.4418 -0.4325 +42839TIP3 H138580 6.746 5.291 22.486 -0.5024 -0.4496 -1.5627 +42839TIP3 H238581 6.638 5.328 22.586 0.6681 -1.4759 0.1400 +42840TIP3 OH238582 0.980 9.379 21.159 0.1582 -0.4215 0.3587 +42840TIP3 H138583 0.934 9.409 21.081 1.1642 -1.5930 -0.7361 +42840TIP3 H238584 0.970 9.284 21.157 2.2509 -0.6888 0.2756 +42841TIP3 OH238585 9.851 5.637 0.870 0.4357 0.2257 0.6738 +42841TIP3 H138586 9.761 5.669 0.863 1.2108 2.5636 0.5383 +42841TIP3 H238587 9.900 5.712 0.904 3.0737 0.5011 -3.1507 +42842TIP3 OH238588 4.589 6.134 0.161 0.4750 1.0580 0.2662 +42842TIP3 H138589 4.516 6.196 0.167 -0.7551 -0.2050 -0.8275 +42842TIP3 H238590 4.632 6.157 0.078 1.3599 1.8156 0.9214 +42843TIP3 OH238591 6.215 1.730 0.138 0.4392 0.2638 -0.2179 +42843TIP3 H138592 6.123 1.755 0.153 0.8235 1.3308 0.5234 +42843TIP3 H238593 6.211 1.639 0.110 -0.8478 0.2849 -0.1746 +42844TIP3 OH238594 10.711 5.970 21.305 -0.3268 0.2600 -0.1022 +42844TIP3 H138595 10.669 5.909 21.245 -0.0203 0.3837 -0.4491 +42844TIP3 H238596 10.651 5.976 21.380 -0.6286 -0.0244 -0.3210 +42845TIP3 OH238597 8.658 10.043 1.060 0.2138 0.1618 0.0818 +42845TIP3 H138598 8.701 9.982 1.120 -0.9877 -1.0475 -0.2407 +42845TIP3 H238599 8.711 10.122 1.065 0.1343 0.1430 2.7872 +42846TIP3 OH238600 1.900 7.291 20.255 0.4162 0.7161 0.8577 +42846TIP3 H138601 1.834 7.312 20.320 -0.5820 -1.0181 0.4652 +42846TIP3 H238602 1.913 7.373 20.207 -1.2212 1.1742 1.1311 +42847TIP3 OH238603 8.906 7.341 19.168 -0.1006 -0.6124 0.1771 +42847TIP3 H138604 8.878 7.427 19.200 0.7161 -0.0136 -0.6685 +42847TIP3 H238605 8.824 7.299 19.140 -0.4894 -0.0330 0.4237 +42848TIP3 OH238606 2.341 4.870 1.209 -0.0244 -0.1731 0.1697 +42848TIP3 H138607 2.281 4.937 1.243 0.0361 -0.4157 0.7731 +42848TIP3 H238608 2.335 4.879 1.114 -1.9051 -0.9397 0.1547 +42849TIP3 OH238609 4.664 7.839 22.074 0.4154 -0.2696 -0.2186 +42849TIP3 H138610 4.701 7.782 22.006 -2.0154 -2.5373 0.2072 +42849TIP3 H238611 4.726 7.832 22.147 0.5498 -1.8635 -0.4425 +42850TIP3 OH238612 6.186 1.438 0.420 -0.1425 -0.0019 -0.0718 +42850TIP3 H138613 6.173 1.440 0.325 -1.2335 -2.3014 -0.0434 +42850TIP3 H238614 6.209 1.347 0.440 -2.6103 -0.3020 2.1005 +42851TIP3 OH238615 11.086 2.786 19.865 -0.4102 -0.1643 0.0454 +42851TIP3 H138616 11.094 2.695 19.894 0.2638 -0.8828 -2.1667 +42851TIP3 H238617 11.171 2.825 19.884 -1.2095 0.5252 2.4637 +42852TIP3 OH238618 3.874 0.737 20.894 -1.0147 0.4807 -0.5054 +42852TIP3 H138619 3.807 0.749 20.961 -0.1955 -0.4160 0.5055 +42852TIP3 H238620 3.921 0.658 20.920 0.9513 1.5030 -0.7090 +42853TIP3 OH238621 10.304 1.564 20.694 -0.0067 0.3915 0.1170 +42853TIP3 H138622 10.351 1.645 20.672 0.8381 -0.4398 -1.2943 +42853TIP3 H238623 10.317 1.553 20.788 1.2359 1.0540 0.0364 +42854TIP3 OH238624 10.517 1.381 19.238 0.0589 0.0097 0.1595 +42854TIP3 H138625 10.484 1.419 19.157 0.0817 -2.1601 -0.9314 +42854TIP3 H238626 10.600 1.341 19.214 1.7018 2.0231 2.0095 +42855TIP3 OH238627 10.391 4.063 21.328 0.0252 0.2852 -0.5121 +42855TIP3 H138628 10.383 4.028 21.239 2.9432 0.4591 -0.9140 +42855TIP3 H238629 10.450 4.138 21.320 1.9157 -0.8267 1.8034 +42856TIP3 OH238630 6.569 10.165 18.728 0.1072 -0.2331 -0.7066 +42856TIP3 H138631 6.505 10.144 18.659 0.8711 -0.7544 -1.2714 +42856TIP3 H238632 6.516 10.203 18.798 -0.5944 1.1193 -1.9048 +42857TIP3 OH238633 6.196 2.490 1.633 -0.6592 0.6076 -0.4140 +42857TIP3 H138634 6.229 2.492 1.723 0.7989 0.9173 -0.9312 +42857TIP3 H238635 6.100 2.489 1.643 -0.5341 -0.7286 1.1547 +42858TIP3 OH238636 5.037 7.832 3.253 0.1847 -0.4295 -0.7187 +42858TIP3 H138637 5.093 7.773 3.203 0.3627 0.3143 -1.4303 +42858TIP3 H238638 5.087 7.914 3.256 0.7613 -0.7949 1.7582 +42859TIP3 OH238639 7.338 11.252 21.636 -0.3218 -0.2103 0.1989 +42859TIP3 H138640 7.365 11.323 21.577 -0.7749 0.1060 0.3626 +42859TIP3 H238641 7.399 11.258 21.709 1.6611 -1.9975 -1.2009 +42860TIP3 OH238642 5.750 3.777 1.437 0.1027 -0.1785 0.2989 +42860TIP3 H138643 5.805 3.854 1.423 0.0429 -0.1123 0.4272 +42860TIP3 H238644 5.728 3.747 1.349 0.4098 -0.2517 0.2475 +42861TIP3 OH238645 5.333 2.920 3.555 -0.4752 0.1957 0.5322 +42861TIP3 H138646 5.302 2.935 3.465 -1.7869 2.8390 1.3036 +42861TIP3 H238647 5.428 2.931 3.550 -0.5574 0.5449 -0.5216 +42862TIP3 OH238648 3.570 3.402 20.699 -0.3446 -0.0480 -0.5621 +42862TIP3 H138649 3.485 3.404 20.654 -0.6076 -0.5403 -0.1061 +42862TIP3 H238650 3.584 3.493 20.726 -0.8374 -0.0033 -0.4390 +42863TIP3 OH238651 1.999 7.821 1.296 0.1883 0.5676 0.8921 +42863TIP3 H138652 2.057 7.884 1.337 -0.7964 0.1608 3.0731 +42863TIP3 H238653 1.917 7.829 1.344 -1.8925 1.5854 -2.4534 +42864TIP3 OH238654 10.880 4.256 0.715 -0.3928 0.5629 -0.2971 +42864TIP3 H138655 10.838 4.272 0.799 1.6162 1.3982 0.6258 +42864TIP3 H238656 10.931 4.336 0.698 0.6004 -0.2692 -1.4417 +42865TIP3 OH238657 1.785 11.072 1.907 -0.5700 -0.2097 -0.5288 +42865TIP3 H138658 1.718 11.119 1.857 0.3033 1.8977 0.1673 +42865TIP3 H238659 1.816 11.004 1.847 -0.9287 0.9825 -2.1429 +42866TIP3 OH238660 8.222 3.619 0.660 -0.3212 0.2890 -0.2659 +42866TIP3 H138661 8.185 3.672 0.731 1.3032 -0.9679 1.6539 +42866TIP3 H238662 8.170 3.538 0.662 -0.0915 0.1410 -0.3105 +42867TIP3 OH238663 8.105 10.095 2.635 0.5533 0.0686 -0.1485 +42867TIP3 H138664 8.019 10.086 2.593 1.8104 -2.2768 -2.5418 +42867TIP3 H238665 8.085 10.114 2.726 -2.5237 -0.6597 -0.5530 +42868TIP3 OH238666 6.420 5.489 20.235 0.1512 0.3726 0.0597 +42868TIP3 H138667 6.382 5.403 20.218 -0.4029 0.6759 -0.2391 +42868TIP3 H238668 6.346 5.544 20.259 0.0208 1.5491 -2.7071 +42869TIP3 OH238669 0.593 1.576 0.724 0.0421 -0.0822 0.2285 +42869TIP3 H138670 0.557 1.647 0.670 -1.3247 -0.3564 0.7351 +42869TIP3 H238671 0.557 1.496 0.686 -0.1951 -0.3393 0.9616 +42870TIP3 OH238672 11.085 6.947 21.041 0.5654 -0.0950 -0.3646 +42870TIP3 H138673 11.043 6.948 20.955 -2.4235 2.6428 0.9339 +42870TIP3 H238674 11.032 6.886 21.093 0.4350 0.5983 0.3333 +42871TIP3 OH238675 0.887 5.591 0.835 -0.0020 -0.0826 0.0342 +42871TIP3 H138676 0.951 5.577 0.904 0.2047 -1.1955 -0.3660 +42871TIP3 H238677 0.939 5.611 0.757 -0.2472 1.7026 0.2802 +42872TIP3 OH238678 1.793 3.329 1.575 -0.3889 0.1635 0.0933 +42872TIP3 H138679 1.823 3.281 1.653 1.2933 0.6794 -0.1775 +42872TIP3 H238680 1.770 3.261 1.512 1.0236 -0.3175 0.0559 +42873TIP3 OH238681 6.536 9.900 21.342 0.0338 -0.2511 0.1697 +42873TIP3 H138682 6.482 9.856 21.408 1.2600 -0.5977 0.9873 +42873TIP3 H238683 6.571 9.977 21.388 -0.7176 0.6460 -0.7247 +42874TIP3 OH238684 7.736 5.843 0.682 0.1136 -0.0099 0.1495 +42874TIP3 H138685 7.659 5.884 0.722 0.3719 2.0936 -1.3126 +42874TIP3 H238686 7.810 5.888 0.723 0.4190 0.8252 -1.2597 +42875TIP3 OH238687 3.727 4.056 2.922 -0.5579 0.2629 -0.0506 +42875TIP3 H138688 3.784 4.133 2.923 -0.1159 -0.0024 -1.9670 +42875TIP3 H238689 3.665 4.073 2.851 0.3107 -1.6371 -1.3594 +42876TIP3 OH238690 4.022 0.732 0.317 -0.1706 0.2834 0.0075 +42876TIP3 H138691 4.011 0.759 0.408 -0.4553 -0.0225 0.0646 +42876TIP3 H238692 3.935 0.740 0.279 -0.0558 0.3921 -0.2338 +42877TIP3 OH238693 1.866 0.942 21.987 0.1214 -0.1770 -0.3208 +42877TIP3 H138694 1.915 1.005 22.041 1.1725 0.0015 -1.4580 +42877TIP3 H238695 1.919 0.863 21.988 0.4332 -0.0027 -1.5081 +42878TIP3 OH238696 9.098 1.778 21.972 -0.4207 -0.5288 -0.3388 +42878TIP3 H138697 9.017 1.797 21.924 -0.8771 -0.6889 0.3442 +42878TIP3 H238698 9.077 1.800 22.063 0.8285 0.9741 -0.3844 +42879TIP3 OH238699 8.577 8.801 20.620 0.9755 0.5106 0.4240 +42879TIP3 H138700 8.662 8.845 20.620 1.4035 -0.2767 1.5482 +42879TIP3 H238701 8.514 8.872 20.630 1.5564 1.0225 0.5220 +42880TIP3 OH238702 4.246 0.852 0.227 0.2261 0.3228 0.2720 +42880TIP3 H138703 4.171 0.814 0.273 0.0326 2.4280 1.9047 +42880TIP3 H238704 4.208 0.921 0.173 0.8613 0.5657 0.1325 +42881TIP3 OH238705 9.170 3.190 20.052 -0.4603 0.1195 -0.2482 +42881TIP3 H138706 9.166 3.286 20.056 0.0572 0.2404 -1.7369 +42881TIP3 H238707 9.253 3.168 20.094 -1.0317 0.2267 0.9752 +42882TIP3 OH238708 4.343 9.768 0.039 -0.0725 -0.3078 -0.7323 +42882TIP3 H138709 4.292 9.721 -0.028 0.8363 0.5100 -2.0417 +42882TIP3 H238710 4.287 9.768 0.116 -1.2990 -0.9919 -1.5908 +42883TIP3 OH238711 6.305 4.256 0.226 0.0342 -0.4440 -0.1371 +42883TIP3 H138712 6.337 4.178 0.180 -1.7212 -0.9881 -0.4870 +42883TIP3 H238713 6.303 4.230 0.318 0.5078 -0.4266 -0.1181 +42884TIP3 OH238714 2.501 2.750 0.401 -0.4219 0.3790 0.3903 +42884TIP3 H138715 2.425 2.716 0.448 2.0376 -0.9268 3.9044 +42884TIP3 H238716 2.549 2.801 0.467 2.0409 0.6672 -1.4780 +42885TIP3 OH238717 1.735 2.109 20.019 0.9182 0.7381 0.3969 +42885TIP3 H138718 1.655 2.107 20.071 1.1041 1.5293 0.7216 +42885TIP3 H238719 1.723 2.183 19.959 1.9884 1.7764 1.4120 +42886TIP3 OH238720 10.413 10.475 0.891 -0.3011 -0.3322 -0.2889 +42886TIP3 H138721 10.318 10.479 0.880 -0.4009 1.1674 0.7882 +42886TIP3 H238722 10.444 10.435 0.810 -1.7095 0.8955 -1.5176 +42887TIP3 OH238723 9.122 6.002 22.153 0.1865 0.0906 0.1492 +42887TIP3 H138724 9.190 5.984 22.218 -1.5569 -0.0682 2.0392 +42887TIP3 H238725 9.074 5.920 22.146 0.8123 -0.1717 -2.0588 +42888TIP3 OH238726 7.003 4.094 0.083 -0.0850 -0.2539 -0.6919 +42888TIP3 H138727 7.021 4.081 -0.010 -1.6678 1.0401 -1.2096 +42888TIP3 H238728 7.047 4.176 0.105 -0.8751 0.1689 -0.6605 +42889TIP3 OH238729 8.099 5.175 19.918 0.3040 0.1883 0.1721 +42889TIP3 H138730 8.133 5.098 19.874 -0.2105 1.3750 -2.4890 +42889TIP3 H238731 8.167 5.242 19.906 -0.2970 0.8265 0.2579 +42890TIP3 OH238732 2.412 4.465 1.524 0.2398 -0.0891 0.2717 +42890TIP3 H138733 2.483 4.504 1.574 1.6880 -0.8174 -1.1540 +42890TIP3 H238734 2.449 4.385 1.487 -1.4732 -0.7545 -0.1143 +42891TIP3 OH238735 4.633 6.411 1.102 0.1587 0.4168 -0.2556 +42891TIP3 H138736 4.688 6.348 1.055 0.7115 1.2363 -0.7335 +42891TIP3 H238737 4.694 6.460 1.156 -0.0018 1.6505 -1.1374 +42892TIP3 OH238738 4.524 1.988 21.228 -0.0173 -0.3955 0.1646 +42892TIP3 H138739 4.579 1.939 21.167 -2.3696 -1.3838 -1.3181 +42892TIP3 H238740 4.496 1.922 21.293 -1.1385 -0.4529 -0.3530 +42893TIP3 OH238741 7.042 1.286 21.014 0.8057 0.1694 -0.2003 +42893TIP3 H138742 7.074 1.329 20.934 0.6082 -0.1079 -0.4307 +42893TIP3 H238743 7.121 1.254 21.057 0.8763 -0.0794 -0.5158 +42894TIP3 OH238744 4.606 5.313 20.835 -0.2173 -0.1725 -0.2441 +42894TIP3 H138745 4.556 5.278 20.908 -0.3965 -2.7140 -1.4660 +42894TIP3 H238746 4.673 5.247 20.818 0.4086 0.7881 -1.7942 +42895TIP3 OH238747 0.217 1.324 21.974 -0.5643 -0.0019 -0.3518 +42895TIP3 H138748 0.220 1.276 22.056 1.4619 -0.7459 -0.7834 +42895TIP3 H238749 0.215 1.256 21.906 -0.7228 0.5706 -0.9323 +42896TIP3 OH238750 5.160 1.277 19.501 0.1795 -0.3568 -0.5094 +42896TIP3 H138751 5.065 1.267 19.507 0.1102 -0.8547 -1.9887 +42896TIP3 H238752 5.195 1.192 19.528 0.1950 -0.2791 -0.2819 +42897TIP3 OH238753 5.757 7.381 3.483 0.3070 0.0783 0.0332 +42897TIP3 H138754 5.844 7.341 3.489 -0.6327 -1.8617 2.0232 +42897TIP3 H238755 5.766 7.465 3.528 0.8045 -0.8671 1.8016 +42898TIP3 OH238756 5.076 5.429 3.683 -0.0937 -0.1248 -0.0737 +42898TIP3 H138757 5.052 5.337 3.694 -0.2383 -0.1647 -0.7005 +42898TIP3 H238758 5.171 5.429 3.679 0.1595 0.1081 3.1443 +42899TIP3 OH238759 3.819 9.845 0.601 0.1917 0.1243 -0.1510 +42899TIP3 H138760 3.737 9.863 0.647 0.6499 -1.1098 1.2101 +42899TIP3 H238761 3.801 9.764 0.552 -0.3217 1.4738 -2.2949 +42900TIP3 OH238762 9.429 4.904 0.955 -0.0124 -0.5217 0.5244 +42900TIP3 H138763 9.405 4.863 0.872 -0.9137 -0.6475 0.8317 +42900TIP3 H238764 9.506 4.856 0.984 -0.4700 -1.3692 0.3865 +42901TIP3 OH238765 11.146 5.873 21.976 0.4328 0.7606 0.2939 +42901TIP3 H138766 11.140 5.819 22.055 0.8658 -1.5611 -1.1556 +42901TIP3 H238767 11.193 5.951 22.003 -0.8162 0.7651 2.6622 +42902TIP3 OH238768 3.949 0.959 21.497 0.2672 -0.0184 0.1949 +42902TIP3 H138769 3.976 0.869 21.516 1.3837 0.2931 0.0974 +42902TIP3 H238770 3.957 1.005 21.581 1.1924 0.3567 -0.0934 +42903TIP3 OH238771 8.150 10.419 3.655 0.4895 -0.2826 -0.6755 +42903TIP3 H138772 8.057 10.437 3.666 0.7115 1.3385 -1.1525 +42903TIP3 H238773 8.181 10.487 3.595 1.5925 -1.9804 -2.1655 +42904TIP3 OH238774 4.437 10.450 20.470 0.0159 -0.2617 0.0674 +42904TIP3 H138775 4.467 10.540 20.483 -1.2676 -0.0810 2.2906 +42904TIP3 H238776 4.462 10.429 20.380 2.1841 1.5762 0.1512 +42905TIP3 OH238777 0.343 6.261 20.917 -0.0785 -0.1573 0.1335 +42905TIP3 H138778 0.321 6.327 20.851 -0.9061 0.4612 0.9994 +42905TIP3 H238779 0.326 6.177 20.874 1.6604 0.1136 -1.2260 +42906TIP3 OH238780 1.030 4.889 1.895 0.2967 -0.4351 -0.0641 +42906TIP3 H138781 1.095 4.834 1.851 0.7382 0.1306 -0.1239 +42906TIP3 H238782 1.080 4.964 1.928 0.2817 -1.5120 2.6820 +42907TIP3 OH238783 9.066 8.114 2.587 0.0035 -0.1650 -0.1949 +42907TIP3 H138784 9.148 8.156 2.615 0.6358 -0.7485 -1.1146 +42907TIP3 H238785 9.044 8.157 2.505 -0.3538 -0.3550 -0.1993 +42908TIP3 OH238786 2.748 2.359 18.904 0.4372 -0.1450 0.3259 +42908TIP3 H138787 2.747 2.292 18.835 0.4711 0.3578 -0.1768 +42908TIP3 H238788 2.798 2.320 18.975 2.3228 0.1466 -0.7766 +42909TIP3 OH238789 10.461 2.736 2.050 -0.0441 0.0603 0.2679 +42909TIP3 H138790 10.523 2.715 2.120 1.0567 0.7521 -0.4604 +42909TIP3 H238791 10.452 2.831 2.054 -0.8828 -0.0086 0.1958 +42910TIP3 OH238792 0.639 7.007 22.269 0.1622 0.5188 0.2090 +42910TIP3 H138793 0.599 6.920 22.269 1.5987 -0.1984 1.4910 +42910TIP3 H238794 0.682 7.015 22.183 1.8055 -0.9668 0.8263 +42911TIP3 OH238795 9.293 1.488 0.850 -0.7461 0.0849 -0.1419 +42911TIP3 H138796 9.227 1.484 0.919 0.9349 1.9372 1.7356 +42911TIP3 H238797 9.368 1.442 0.886 -0.5419 -0.8817 -1.7121 +42912TIP3 OH238798 4.995 10.135 20.159 -0.1512 -0.1044 -0.1296 +42912TIP3 H138799 4.994 10.069 20.229 1.6643 1.5174 1.5599 +42912TIP3 H238800 4.938 10.205 20.192 0.1597 0.3672 -0.5911 +42913TIP3 OH238801 0.390 4.702 21.141 -0.3934 -0.1302 0.1350 +42913TIP3 H138802 0.464 4.701 21.079 -1.8782 -0.5491 -1.7219 +42913TIP3 H238803 0.386 4.793 21.171 0.9132 -0.1166 0.3495 +42914TIP3 OH238804 3.919 2.366 18.831 -0.1486 -0.1423 -0.4304 +42914TIP3 H138805 3.970 2.331 18.905 -0.2217 1.0371 0.1968 +42914TIP3 H238806 3.924 2.297 18.765 1.4020 -0.5017 0.0061 +42915TIP3 OH238807 10.272 0.190 18.596 0.1763 -0.1788 0.4939 +42915TIP3 H138808 10.362 0.173 18.625 0.3155 -2.6420 -1.1339 +42915TIP3 H238809 10.217 0.138 18.654 0.1064 -1.3696 -0.5953 +42916TIP3 OH238810 8.299 10.976 1.132 -0.1841 0.1166 -0.8963 +42916TIP3 H138811 8.263 11.018 1.054 1.3807 2.2661 -0.5534 +42916TIP3 H238812 8.365 11.038 1.165 2.0717 -2.4577 -0.1207 +42917TIP3 OH238813 8.555 7.936 19.927 -0.4633 0.2679 0.2074 +42917TIP3 H138814 8.650 7.941 19.937 -0.5261 0.8406 0.5640 +42917TIP3 H238815 8.521 8.007 19.982 -1.0545 0.6075 -0.5720 +42918TIP3 OH238816 7.744 6.644 20.829 0.2382 -0.6128 0.1187 +42918TIP3 H138817 7.709 6.699 20.899 -0.5314 -0.3402 -0.4713 +42918TIP3 H238818 7.678 6.647 20.760 1.0672 -0.7418 -0.7001 +42919TIP3 OH238819 0.941 6.459 22.109 0.0320 0.0778 0.2866 +42919TIP3 H138820 0.870 6.520 22.130 -0.9993 -0.0357 -2.5070 +42919TIP3 H238821 0.899 6.373 22.107 1.3715 -0.8355 3.6525 +42920TIP3 OH238822 6.152 0.951 0.878 0.4776 0.0730 -0.1217 +42920TIP3 H138823 6.239 0.916 0.896 -0.1257 -1.3863 0.0699 +42920TIP3 H238824 6.103 0.877 0.842 -0.3228 1.1994 -1.4631 +42921TIP3 OH238825 11.530 3.981 3.141 0.2007 -0.5329 -0.5199 +42921TIP3 H138826 11.470 3.950 3.209 0.7118 1.1195 0.7568 +42921TIP3 H238827 11.617 3.971 3.178 0.5580 -0.5905 -1.3547 +42922TIP3 OH238828 5.589 5.876 3.389 -0.1070 -0.4262 0.1684 +42922TIP3 H138829 5.616 5.802 3.334 -0.5033 0.3055 -1.0182 +42922TIP3 H238830 5.594 5.841 3.478 -1.8284 -2.3927 -0.4392 +42923TIP3 OH238831 9.059 2.094 21.895 -0.0967 0.0848 0.2601 +42923TIP3 H138832 9.115 2.154 21.847 1.6429 -0.9442 0.9377 +42923TIP3 H238833 9.116 2.054 21.961 -1.3288 -1.8529 0.2361 +42924TIP3 OH238834 2.654 1.391 1.414 0.7032 -0.0991 -0.0710 +42924TIP3 H138835 2.583 1.438 1.456 -0.5012 -0.3347 -1.7460 +42924TIP3 H238836 2.698 1.344 1.485 -1.9502 -1.4276 0.8184 +42925TIP3 OH238837 0.058 7.398 21.668 -0.7675 0.1548 -0.0213 +42925TIP3 H138838 0.021 7.485 21.654 -0.1784 0.5568 0.8094 +42925TIP3 H238839 -0.013 7.346 21.705 -0.9912 0.4214 -0.0769 +42926TIP3 OH238840 6.082 8.264 21.013 0.0789 -0.1422 -0.1289 +42926TIP3 H138841 5.992 8.285 20.990 0.7392 2.4801 -0.5578 +42926TIP3 H238842 6.089 8.170 20.994 -2.8416 -0.7046 1.0249 +42927TIP3 OH238843 4.810 2.885 0.053 -0.0407 0.1508 -0.0067 +42927TIP3 H138844 4.739 2.824 0.032 -0.8275 0.2753 2.0443 +42927TIP3 H238845 4.771 2.972 0.045 0.2687 0.2789 -0.1591 +42928TIP3 OH238846 0.608 4.459 18.777 -0.3306 -0.0718 -0.5296 +42928TIP3 H138847 0.683 4.508 18.743 1.0482 -1.0301 0.9283 +42928TIP3 H238848 0.593 4.496 18.864 -1.7734 0.2968 -0.9171 +42929TIP3 OH238849 0.395 6.007 21.159 0.0138 -0.0980 0.0215 +42929TIP3 H138850 0.461 5.984 21.225 1.0738 0.9228 -0.6367 +42929TIP3 H238851 0.396 6.103 21.157 -1.9953 -0.0382 0.4644 +42930TIP3 OH238852 7.344 2.523 21.521 -0.2610 0.2527 -0.1557 +42930TIP3 H138853 7.318 2.615 21.526 0.4794 0.4321 0.7175 +42930TIP3 H238854 7.438 2.524 21.541 -0.2135 -0.6824 -0.2926 +42931TIP3 OH238855 4.640 0.230 0.083 0.3257 -0.1443 0.5806 +42931TIP3 H138856 4.679 0.318 0.089 0.0130 0.2816 -2.2028 +42931TIP3 H238857 4.548 0.246 0.061 0.5508 -1.0987 -1.2576 +42932TIP3 OH238858 3.858 1.533 0.615 -0.6440 -0.5454 0.1849 +42932TIP3 H138859 3.907 1.464 0.569 -1.3780 -1.2406 0.4214 +42932TIP3 H238860 3.886 1.614 0.573 2.3906 -0.6331 1.7185 +42933TIP3 OH238861 0.477 2.360 21.837 0.0268 0.4455 0.0758 +42933TIP3 H138862 0.514 2.351 21.749 0.9469 0.4120 0.4550 +42933TIP3 H238863 0.452 2.452 21.844 0.1258 0.4887 -0.1449 +42934TIP3 OH238864 7.532 10.685 21.279 0.1324 0.1626 0.0450 +42934TIP3 H138865 7.619 10.668 21.316 -1.3897 -1.2120 3.4881 +42934TIP3 H238866 7.476 10.617 21.318 -2.5268 1.0075 -1.9885 +42935TIP3 OH238867 1.356 5.771 22.219 0.3637 -0.6855 -0.0015 +42935TIP3 H138868 1.397 5.840 22.272 0.6903 -0.6916 -0.2440 +42935TIP3 H238869 1.297 5.726 22.279 0.7486 -0.7037 0.3664 +42936TIP3 OH238870 4.461 0.159 0.765 0.0879 0.8281 -0.2510 +42936TIP3 H138871 4.403 0.182 0.693 -1.6353 -0.8002 0.5121 +42936TIP3 H238872 4.547 0.150 0.726 -0.9326 -0.8217 -2.3049 +42937TIP3 OH238873 9.461 11.055 19.627 0.0695 0.1683 0.7008 +42937TIP3 H138874 9.421 10.968 19.622 0.7210 -0.4197 3.5891 +42937TIP3 H238875 9.393 11.115 19.596 -1.7087 -1.1016 1.9414 +42938TIP3 OH238876 5.378 1.741 19.872 0.6536 0.2234 -0.0588 +42938TIP3 H138877 5.358 1.650 19.891 0.2760 -0.0732 -1.7253 +42938TIP3 H238878 5.474 1.745 19.872 0.6747 -0.2547 -0.3089 +42939TIP3 OH238879 4.254 2.230 20.986 0.0713 -0.7093 -0.1695 +42939TIP3 H138880 4.325 2.226 21.050 0.5288 -1.9087 -0.7223 +42939TIP3 H238881 4.199 2.155 21.005 -1.1182 0.2430 0.2908 +42940TIP3 OH238882 8.000 4.513 4.397 -0.0102 0.2296 1.2430 +42940TIP3 H138883 8.095 4.506 4.386 0.0370 -0.1936 1.8526 +42940TIP3 H238884 7.982 4.607 4.390 -0.1612 0.0543 -3.4374 +42941TIP3 OH238885 7.307 0.329 18.438 0.1307 0.3516 -0.1148 +42941TIP3 H138886 7.236 0.382 18.473 0.8899 -0.2147 2.5142 +42941TIP3 H238887 7.269 0.242 18.426 0.2227 0.1777 0.7929 +42942TIP3 OH238888 7.915 9.121 21.724 -0.8932 0.1908 -0.2938 +42942TIP3 H138889 7.981 9.054 21.707 -0.4753 0.0422 1.6615 +42942TIP3 H238890 7.964 9.203 21.730 -1.0793 0.3019 -0.2857 +42943TIP3 OH238891 9.299 10.953 0.405 -0.5177 0.1145 -0.4802 +42943TIP3 H138892 9.227 11.009 0.433 -0.5085 -0.1651 0.1110 +42943TIP3 H238893 9.300 10.881 0.469 -0.5897 -0.6084 -1.2711 +42944TIP3 OH238894 7.896 11.292 0.617 -0.2525 -0.1809 0.1853 +42944TIP3 H138895 7.972 11.274 0.672 -0.0218 0.5258 0.1192 +42944TIP3 H238896 7.924 11.268 0.528 0.8041 2.3199 -0.2507 +42945TIP3 OH238897 9.676 9.682 20.010 0.4591 0.1591 -0.1907 +42945TIP3 H138898 9.601 9.638 19.970 -0.0062 0.0828 0.7579 +42945TIP3 H238899 9.640 9.758 20.054 0.9454 0.1308 0.2638 +42946TIP3 OH238900 3.350 1.511 19.404 -0.0651 -0.7191 -0.2514 +42946TIP3 H138901 3.382 1.506 19.313 -0.5533 -0.9224 -0.4153 +42946TIP3 H238902 3.264 1.469 19.401 0.2637 -1.4777 0.4710 +42947TIP3 OH238903 10.732 4.551 0.489 -0.1374 -0.3855 -0.7038 +42947TIP3 H138904 10.688 4.474 0.526 -0.3748 -0.8766 -1.9506 +42947TIP3 H238905 10.811 4.516 0.447 0.9289 0.3519 0.5836 +42948TIP3 OH238906 5.661 9.914 19.662 0.4805 -0.5243 -0.3994 +42948TIP3 H138907 5.632 9.823 19.660 -3.3826 0.5436 -0.1597 +42948TIP3 H238908 5.681 9.930 19.755 -0.8857 -0.6359 -0.0560 +42949TIP3 OH238909 9.194 4.153 19.325 0.4898 -0.5294 0.0653 +42949TIP3 H138910 9.144 4.075 19.300 -1.2467 0.9880 -1.5104 +42949TIP3 H238911 9.276 4.118 19.360 -0.0053 -3.0417 -1.0082 +42950TIP3 OH238912 1.306 10.849 20.321 0.3617 -0.1077 0.0921 +42950TIP3 H138913 1.295 10.769 20.269 0.7679 -0.3565 0.3857 +42950TIP3 H238914 1.253 10.914 20.275 -1.2615 -0.9131 0.7104 +42951TIP3 OH238915 10.397 4.832 2.127 -0.5169 0.0724 0.5775 +42951TIP3 H138916 10.421 4.744 2.157 -0.6871 0.3591 1.5743 +42951TIP3 H238917 10.429 4.836 2.037 0.9847 -0.4172 1.0653 +42952TIP3 OH238918 8.904 8.078 0.649 0.2334 0.5501 -0.4861 +42952TIP3 H138919 8.814 8.047 0.660 0.1462 1.4465 2.0558 +42952TIP3 H238920 8.897 8.173 0.655 1.3353 0.6340 -0.3526 +42953TIP3 OH238921 4.029 8.564 20.187 0.0577 -0.0107 0.1297 +42953TIP3 H138922 4.021 8.657 20.208 1.0163 -0.0517 0.7295 +42953TIP3 H238923 4.107 8.559 20.131 0.0116 -0.4545 0.1048 +42954TIP3 OH238924 10.089 5.140 19.252 0.5392 -0.4117 0.3620 +42954TIP3 H138925 10.066 5.050 19.228 1.3705 -0.4288 -0.4029 +42954TIP3 H238926 10.057 5.193 19.178 1.3587 -0.2480 0.1165 +42955TIP3 OH238927 11.529 10.209 2.779 -0.1966 0.0212 0.4083 +42955TIP3 H138928 11.552 10.245 2.693 2.0551 -0.2410 0.8325 +42955TIP3 H238929 11.480 10.279 2.823 -0.6818 0.4428 -0.7791 +42956TIP3 OH238930 8.241 10.529 20.077 -0.1229 0.6020 -0.2426 +42956TIP3 H138931 8.194 10.488 20.004 -0.0365 -0.3260 0.2071 +42956TIP3 H238932 8.172 10.551 20.140 -0.0189 -0.3991 0.2448 +42957TIP3 OH238933 5.454 1.091 21.096 0.0749 0.2535 -0.8970 +42957TIP3 H138934 5.393 1.016 21.101 -0.2839 0.5911 0.0675 +42957TIP3 H238935 5.401 1.162 21.061 0.2841 0.1939 -1.3399 +42958TIP3 OH238936 3.462 0.522 21.912 -0.1726 0.3434 0.7175 +42958TIP3 H138937 3.399 0.578 21.957 -0.4864 -0.3874 1.2066 +42958TIP3 H238938 3.457 0.438 21.958 -1.6584 -0.9751 -1.5980 +42959TIP3 OH238939 3.057 2.817 22.328 0.7898 0.1215 -0.4010 +42959TIP3 H138940 3.032 2.838 22.238 2.3205 -1.2002 -1.1855 +42959TIP3 H238941 3.146 2.850 22.336 0.7165 0.1062 0.6020 +42960TIP3 OH238942 2.694 0.449 22.416 -0.1636 -0.0480 -0.1228 +42960TIP3 H138943 2.759 0.518 22.430 -0.0080 0.0807 -1.4195 +42960TIP3 H238944 2.745 0.367 22.419 0.3378 0.1093 -2.4313 +42961TIP3 OH238945 6.631 4.841 2.012 0.1651 0.0581 -0.5438 +42961TIP3 H138946 6.709 4.891 1.988 0.5826 -0.7570 -0.9288 +42961TIP3 H238947 6.662 4.781 2.080 -0.1450 -0.2178 -0.6462 +42962TIP3 OH238948 0.476 11.302 20.706 -0.6400 0.3585 -0.2850 +42962TIP3 H138949 0.544 11.324 20.770 -1.3249 0.2864 0.4821 +42962TIP3 H238950 0.402 11.274 20.759 -1.6401 1.4380 -1.0710 +42963TIP3 OH238951 1.150 7.940 20.406 0.4294 0.9214 0.2918 +42963TIP3 H138952 1.206 7.900 20.339 -2.4462 -0.4847 -1.4810 +42963TIP3 H238953 1.134 7.870 20.469 -2.7260 -0.2634 -1.5830 +42964TIP3 OH238954 7.792 9.681 20.538 -0.1744 0.3266 0.2414 +42964TIP3 H138955 7.820 9.624 20.467 -1.6661 -1.3280 0.9204 +42964TIP3 H238956 7.784 9.768 20.498 2.6376 0.2418 -0.6988 +42965TIP3 OH238957 8.337 2.279 1.568 -1.0667 0.7346 -0.1115 +42965TIP3 H138958 8.362 2.341 1.499 -0.2797 -0.1069 -0.6083 +42965TIP3 H238959 8.404 2.289 1.635 -1.1879 0.7353 0.0096 +42966TIP3 OH238960 9.182 8.938 21.273 -0.2022 0.3367 0.3759 +42966TIP3 H138961 9.115 8.988 21.227 -0.3767 -2.0644 -2.2173 +42966TIP3 H238962 9.159 8.846 21.258 2.6738 -0.5747 0.8985 +42967TIP3 OH238963 0.948 5.701 2.151 0.5455 -0.0611 -0.0964 +42967TIP3 H138964 0.899 5.735 2.226 0.0209 1.9032 -1.2548 +42967TIP3 H238965 0.880 5.670 2.091 0.9117 -0.7454 -0.1589 +42968TIP3 OH238966 8.779 8.084 19.379 0.0107 0.0395 0.4708 +42968TIP3 H138967 8.788 8.010 19.439 1.5238 -0.7859 -0.7031 +42968TIP3 H238968 8.686 8.087 19.358 -0.1308 -1.3234 0.8058 +42969TIP3 OH238969 0.036 8.612 22.069 0.1735 -0.2083 0.2181 +42969TIP3 H138970 0.067 8.697 22.038 -3.9925 1.6529 0.4712 +42969TIP3 H238971 0.010 8.565 21.990 0.6949 -0.4721 0.1992 +42970TIP3 OH238972 8.248 9.966 18.441 0.0694 -0.5769 0.4184 +42970TIP3 H138973 8.203 9.911 18.505 0.5890 -1.2740 0.1955 +42970TIP3 H238974 8.340 9.965 18.468 -0.1406 1.7048 1.5050 +42971TIP3 OH238975 2.350 1.660 19.984 0.4068 -0.2854 0.5159 +42971TIP3 H138976 2.406 1.613 19.922 1.2696 -0.1148 1.1517 +42971TIP3 H238977 2.409 1.721 20.028 -0.3965 0.3068 0.7959 +42972TIP3 OH238978 8.185 1.361 0.025 0.0691 0.4759 0.1626 +42972TIP3 H138979 8.148 1.439 -0.016 0.0883 0.7037 0.5713 +42972TIP3 H238980 8.154 1.365 0.115 1.7442 1.1122 0.7450 +42973TIP3 OH238981 10.088 9.920 20.454 0.8182 -0.6356 0.3441 +42973TIP3 H138982 10.172 9.941 20.493 0.8223 -0.0240 0.0103 +42973TIP3 H238983 10.034 9.998 20.467 1.2238 0.1160 -1.9898 +42974TIP3 OH238984 11.036 3.408 3.610 -0.5117 0.3231 -0.2997 +42974TIP3 H138985 11.024 3.354 3.533 0.8776 -1.1134 0.4371 +42974TIP3 H238986 11.131 3.409 3.625 -0.7777 -0.2892 1.9182 +42975TIP3 OH238987 6.088 0.616 22.286 -0.0341 0.0903 0.5633 +42975TIP3 H138988 6.068 0.698 22.239 0.5717 -0.3969 -0.6061 +42975TIP3 H238989 6.134 0.562 22.221 0.5843 -0.7457 1.6494 +42976TIP3 OH238990 5.741 1.236 2.578 0.5984 0.3682 -0.4324 +42976TIP3 H138991 5.694 1.163 2.619 0.1041 0.6680 -0.4458 +42976TIP3 H238992 5.695 1.250 2.494 0.6953 0.6806 -0.4359 +42977TIP3 OH238993 8.086 5.401 1.465 0.4280 0.0548 0.8517 +42977TIP3 H138994 8.125 5.468 1.408 -1.2132 -1.0043 -1.6837 +42977TIP3 H238995 7.993 5.401 1.442 0.1469 -2.2121 1.7065 +42978TIP3 OH238996 5.612 6.237 21.136 -0.0508 -0.1070 0.0894 +42978TIP3 H138997 5.528 6.197 21.115 -0.5623 -0.4435 2.5568 +42978TIP3 H238998 5.593 6.331 21.142 -0.1768 -0.1479 0.3274 +42979TIP3 OH238999 8.517 1.243 18.348 -0.0594 0.4853 -0.1015 +42979TIP3 H139000 8.492 1.184 18.277 -0.2850 2.0402 -1.3770 +42979TIP3 H239001 8.612 1.253 18.339 0.2144 -0.8314 1.0670 +42980TIP3 OH239002 1.548 11.259 22.185 0.3830 0.4396 0.0465 +42980TIP3 H139003 1.530 11.165 22.185 -2.0878 0.8499 0.4132 +42980TIP3 H239004 1.587 11.276 22.099 0.8617 -0.9155 -0.0220 +42981TIP3 OH239005 8.818 7.434 22.038 0.2198 0.0112 0.1305 +42981TIP3 H139006 8.724 7.422 22.029 0.1849 0.6724 -0.4993 +42981TIP3 H239007 8.856 7.353 22.006 -0.0848 0.4315 -1.3729 +42982TIP3 OH239008 10.965 6.803 20.541 -0.8007 -0.0302 -0.3612 +42982TIP3 H139009 10.955 6.801 20.445 3.1728 -1.9255 -0.9021 +42982TIP3 H239010 11.056 6.781 20.557 -1.5363 -0.8867 3.9883 +42983TIP3 OH239011 1.463 4.146 3.538 -0.6734 0.3904 -0.2600 +42983TIP3 H139012 1.413 4.196 3.603 0.3852 0.8052 0.2602 +42983TIP3 H239013 1.488 4.210 3.472 1.1988 0.7133 0.7159 +42984TIP3 OH239014 8.458 9.004 0.123 -0.1434 0.3819 -0.4054 +42984TIP3 H139015 8.447 8.909 0.130 -0.5086 0.5049 0.8220 +42984TIP3 H239016 8.450 9.036 0.212 -1.4452 1.7370 -0.9790 +42985TIP3 OH239017 11.317 10.492 20.425 0.3152 0.7464 -0.9154 +42985TIP3 H139018 11.295 10.479 20.333 -2.0729 0.0349 -0.2976 +42985TIP3 H239019 11.248 10.548 20.459 -0.2517 -0.9648 0.9716 +42986TIP3 OH239020 0.190 7.512 19.719 0.2110 -0.2634 -0.4497 +42986TIP3 H139021 0.254 7.567 19.764 -0.6684 2.0089 -1.7908 +42986TIP3 H239022 0.217 7.513 19.627 -0.5380 -1.0693 -0.6947 +42987TIP3 OH239023 10.040 10.426 21.917 -0.0554 0.4485 0.2550 +42987TIP3 H139024 10.009 10.446 22.005 0.9642 1.4257 0.4029 +42987TIP3 H239025 9.976 10.363 21.883 -0.4710 0.0799 1.6727 +42988TIP3 OH239026 5.310 8.641 0.833 -0.2088 -0.5875 0.1105 +42988TIP3 H139027 5.242 8.696 0.793 1.5046 2.2208 0.7801 +42988TIP3 H239028 5.312 8.562 0.779 -0.1336 1.6714 -3.4675 +42989TIP3 OH239029 5.824 1.971 20.062 -0.0598 -0.0402 -0.2437 +42989TIP3 H139030 5.733 2.001 20.055 0.0065 0.3220 0.4130 +42989TIP3 H239031 5.830 1.933 20.150 0.5642 0.4046 -0.0907 +42990TIP3 OH239032 10.048 0.414 3.552 0.1893 0.0890 0.3384 +42990TIP3 H139033 10.110 0.453 3.614 -1.4418 -0.0223 2.1449 +42990TIP3 H239034 10.006 0.489 3.510 0.8557 0.1776 -0.1765 +42991TIP3 OH239035 2.543 6.171 20.010 0.3085 0.0343 -0.1793 +42991TIP3 H139036 2.599 6.215 20.073 -0.5938 0.5061 0.3039 +42991TIP3 H239037 2.515 6.240 19.950 -0.0314 -0.1377 -0.2194 +42992TIP3 OH239038 5.998 7.853 2.174 0.3766 0.4946 -0.4127 +42992TIP3 H139039 6.025 7.762 2.182 -0.5267 0.1346 -1.3315 +42992TIP3 H239040 5.929 7.863 2.239 -0.1176 0.2892 -0.9067 +42993TIP3 OH239041 9.346 8.670 18.703 0.0945 0.4557 -0.7197 +42993TIP3 H139042 9.260 8.640 18.732 0.7496 0.0435 0.8963 +42993TIP3 H239043 9.365 8.618 18.624 0.0821 -1.5427 0.5425 +42994TIP3 OH239044 5.700 8.091 21.764 0.1870 -0.5532 0.3741 +42994TIP3 H139045 5.628 8.153 21.751 -0.9870 -2.2983 -2.4776 +42994TIP3 H239046 5.657 8.006 21.773 1.8329 -1.5852 -0.9217 +42995TIP3 OH239047 2.695 10.588 1.099 0.2363 -0.5754 -0.2962 +42995TIP3 H139048 2.782 10.569 1.135 -0.5861 -1.2029 1.4689 +42995TIP3 H239049 2.634 10.562 1.169 -1.3712 -0.1192 -1.4804 +42996TIP3 OH239050 3.488 5.322 21.264 0.2128 -0.2134 0.1132 +42996TIP3 H139051 3.451 5.337 21.177 -0.9932 1.1469 0.8306 +42996TIP3 H239052 3.412 5.315 21.322 0.9360 3.2048 1.7198 +42997TIP3 OH239053 1.726 9.160 1.041 0.3396 0.4084 0.1487 +42997TIP3 H139054 1.651 9.112 1.076 0.1430 -0.0882 -0.9079 +42997TIP3 H239055 1.726 9.243 1.087 -0.3830 0.0870 0.7304 +42998TIP3 OH239056 5.776 5.138 0.845 0.1138 -0.7620 0.4529 +42998TIP3 H139057 5.833 5.069 0.881 0.1471 -0.6153 0.6871 +42998TIP3 H239058 5.697 5.133 0.899 -0.3137 -1.3201 -0.2160 +42999TIP3 OH239059 4.910 8.504 21.708 0.2195 0.3312 -0.1248 +42999TIP3 H139060 4.994 8.494 21.752 -0.3743 0.8215 1.1770 +42999TIP3 H239061 4.922 8.579 21.650 0.6705 0.4159 0.0734 +43000TIP3 OH239062 2.361 11.369 1.177 0.2732 0.4889 0.2875 +43000TIP3 H139063 2.293 11.307 1.154 -0.0743 0.5690 1.0619 +43000TIP3 H239064 2.426 11.362 1.107 -0.2054 -0.0749 -0.0997 +43001TIP3 OH239065 0.740 4.344 19.722 0.1168 -0.0527 0.5218 +43001TIP3 H139066 0.699 4.351 19.808 0.8869 1.1893 0.8245 +43001TIP3 H239067 0.686 4.398 19.665 1.9225 2.6656 1.2013 +43002TIP3 OH239068 1.916 11.313 2.234 -0.4490 -0.1213 0.3435 +43002TIP3 H139069 1.951 11.249 2.297 0.9574 1.5290 1.3254 +43002TIP3 H239070 1.971 11.303 2.156 -1.1916 -1.0960 -0.0750 +43003TIP3 OH239071 6.459 1.003 1.858 0.3826 -0.5324 -0.2908 +43003TIP3 H139072 6.419 1.030 1.941 1.0292 -1.3380 0.3063 +43003TIP3 H239073 6.389 1.012 1.794 -0.3838 -0.6927 0.5000 +43004TIP3 OH239074 6.204 4.711 2.236 0.2976 0.3824 0.2183 +43004TIP3 H139075 6.217 4.675 2.148 -1.3579 0.0517 0.0785 +43004TIP3 H239076 6.254 4.654 2.294 1.3666 0.5744 -0.4980 +43005TIP3 OH239077 3.144 2.249 21.729 0.2108 -0.1100 -0.6292 +43005TIP3 H139078 3.166 2.338 21.699 -2.2890 0.4050 -1.1090 +43005TIP3 H239079 3.055 2.234 21.698 0.6273 -2.9121 -0.7483 +43006TIP3 OH239080 4.202 0.659 1.250 -1.6787 0.6119 -0.0054 +43006TIP3 H139081 4.204 0.602 1.327 0.6044 -2.2897 -1.9736 +43006TIP3 H239082 4.258 0.732 1.273 0.5937 -1.1784 0.5546 +43007TIP3 OH239083 9.867 3.423 9.994 -0.2554 0.5973 0.4700 +43007TIP3 H139084 9.945 3.474 10.014 0.1116 0.1816 0.1136 +43007TIP3 H239085 9.885 3.336 10.031 -0.9236 0.7434 1.1840 +43008TIP3 OH239086 9.224 9.704 21.091 0.1524 -0.3915 0.1313 +43008TIP3 H139087 9.172 9.756 21.030 -0.0512 -1.1278 -0.3305 +43008TIP3 H239088 9.239 9.762 21.166 0.1080 0.4015 -0.4656 +43009TIP3 OH239089 6.185 10.798 0.456 0.4866 0.4519 -0.6573 +43009TIP3 H139090 6.172 10.704 0.466 1.0671 0.3371 -0.9156 +43009TIP3 H239091 6.258 10.819 0.514 -0.8690 1.1013 0.8903 +43010TIP3 OH239092 4.166 1.425 22.094 0.2889 -0.1320 -0.2985 +43010TIP3 H139093 4.225 1.445 22.167 1.0239 1.6981 -1.3122 +43010TIP3 H239094 4.211 1.461 22.017 -1.2198 -0.5344 -1.4116 +43011TIP3 OH239095 10.117 3.099 21.479 0.0620 -0.3526 -0.0159 +43011TIP3 H139096 10.180 3.048 21.428 -0.8882 -1.9426 0.3142 +43011TIP3 H239097 10.033 3.081 21.437 -0.1345 2.4057 -0.9832 +43012TIP3 OH239098 6.492 10.362 19.907 0.4821 -0.8958 -0.2872 +43012TIP3 H139099 6.522 10.447 19.940 -2.4324 -0.0138 0.4546 +43012TIP3 H239100 6.462 10.380 19.818 -2.7637 -0.2948 0.7700 +43013TIP3 OH239101 5.556 11.126 13.815 0.0792 -0.1766 0.3504 +43013TIP3 H139102 5.588 11.215 13.802 1.0695 -0.7982 -2.1762 +43013TIP3 H239103 5.635 11.072 13.816 -0.6027 -1.2656 -0.9886 +43014TIP3 OH239104 6.917 4.066 20.049 0.1732 -0.0247 0.1358 +43014TIP3 H139105 6.839 4.012 20.035 -0.1669 0.2301 0.9922 +43014TIP3 H239106 6.883 4.155 20.062 0.5097 -0.0804 1.5802 +43015TIP3 OH239107 8.951 2.390 20.558 -0.0918 -0.1954 0.2431 +43015TIP3 H139108 8.983 2.430 20.478 1.1209 -0.1765 0.7229 +43015TIP3 H239109 8.881 2.449 20.587 -0.7602 -0.3696 -0.9392 +43016TIP3 OH239110 10.256 10.036 20.903 0.3769 0.1654 -0.3224 +43016TIP3 H139111 10.271 9.946 20.933 -1.1120 -0.6577 -1.8525 +43016TIP3 H239112 10.191 10.071 20.964 -0.4653 -0.4920 -0.8088 +43017TIP3 OH239113 2.818 11.028 2.301 0.5907 0.6287 -0.8766 +43017TIP3 H139114 2.854 11.095 2.243 -0.9210 -0.0449 -2.6810 +43017TIP3 H239115 2.743 10.992 2.254 -0.5013 -0.2371 1.3468 +43018TIP3 OH239116 8.775 9.185 19.727 0.0306 -0.1784 0.3300 +43018TIP3 H139117 8.852 9.236 19.700 -1.1557 0.7951 -1.4317 +43018TIP3 H239118 8.701 9.230 19.686 -1.3912 -1.6962 1.0965 +43019TIP3 OH239119 10.181 6.635 1.422 0.3409 -0.3029 0.4241 +43019TIP3 H139120 10.210 6.585 1.346 0.6530 1.5843 -0.7556 +43019TIP3 H239121 10.251 6.698 1.438 -0.7417 0.8538 0.8198 +43020TIP3 OH239122 2.640 0.618 19.825 -0.6051 0.0661 0.1084 +43020TIP3 H139123 2.607 0.597 19.912 2.3054 -0.8439 1.0911 +43020TIP3 H239124 2.659 0.532 19.785 0.8699 0.5108 -0.2147 +43021TIP3 OH239125 7.436 8.299 21.002 -0.6191 0.2220 0.2192 +43021TIP3 H139126 7.446 8.231 21.069 0.8383 0.4558 0.2820 +43021TIP3 H239127 7.342 8.306 20.989 -0.8737 -0.7316 1.3184 +43022TIP3 OH239128 2.290 8.198 0.523 0.1262 -0.0792 0.2291 +43022TIP3 H139129 2.212 8.142 0.527 1.0171 -1.3732 0.3331 +43022TIP3 H239130 2.348 8.153 0.462 0.1935 1.6910 -1.0791 +43023TIP3 OH239131 8.342 10.785 9.804 -0.1548 0.6030 0.2618 +43023TIP3 H139132 8.246 10.781 9.802 -0.2041 0.9272 1.4457 +43023TIP3 H239133 8.369 10.696 9.829 0.0090 -0.3152 -2.8046 +43024TIP3 OH239134 1.415 6.436 19.387 0.0570 0.1745 -0.1256 +43024TIP3 H139135 1.499 6.470 19.355 -1.1880 1.6207 -2.0913 +43024TIP3 H239136 1.429 6.342 19.397 2.1400 0.4953 0.4606 +43025TIP3 OH239137 1.050 0.678 21.640 0.6070 -0.4058 -0.0901 +43025TIP3 H139138 1.024 0.748 21.580 0.9091 -0.7761 -0.6681 +43025TIP3 H239139 1.003 0.696 21.721 0.9852 0.6830 -0.1058 +43026TIP3 OH239140 0.213 4.465 19.253 0.4119 -0.4832 -0.2836 +43026TIP3 H139141 0.253 4.538 19.301 -1.5182 0.1778 0.4247 +43026TIP3 H239142 0.143 4.433 19.311 0.3371 -2.0167 -1.1627 +43027TIP3 OH239143 4.331 8.500 0.185 0.1349 -0.2651 -0.1400 +43027TIP3 H139144 4.339 8.595 0.170 -0.9485 0.0016 0.7830 +43027TIP3 H239145 4.417 8.473 0.215 0.2547 0.5967 0.3529 +43028TIP3 OH239146 0.615 6.549 19.745 0.3229 -0.2925 -0.4274 +43028TIP3 H139147 0.547 6.502 19.699 0.3573 0.0841 -0.8714 +43028TIP3 H239148 0.624 6.632 19.698 -0.1625 0.4188 0.6899 +43029TIP3 OH239149 6.280 3.935 18.936 -0.2561 -0.0425 -0.7181 +43029TIP3 H139150 6.336 3.937 19.014 1.2484 2.7831 -1.7187 +43029TIP3 H239151 6.191 3.941 18.970 0.3341 0.5621 0.8243 +43030TIP3 OH239152 10.720 4.353 19.648 -0.2976 0.2667 0.5292 +43030TIP3 H139153 10.710 4.351 19.553 -0.0027 0.2248 0.4984 +43030TIP3 H239154 10.804 4.310 19.664 0.0377 0.9922 0.7516 +43031TIP3 OH239155 8.704 3.001 20.353 0.1097 0.0893 -0.4047 +43031TIP3 H139156 8.723 3.053 20.431 -0.2334 1.0457 -0.9408 +43031TIP3 H239157 8.663 3.063 20.293 -0.6975 -0.9067 -0.9097 +43032TIP3 OH239158 2.840 4.194 19.519 -0.1792 -0.1584 -0.3858 +43032TIP3 H139159 2.787 4.253 19.466 -1.2761 -0.9143 -0.1617 +43032TIP3 H239160 2.780 4.159 19.585 1.1785 0.9225 1.5519 +43033TIP3 OH239161 8.643 0.227 1.439 0.0271 0.5105 -0.3824 +43033TIP3 H139162 8.717 0.280 1.467 0.5596 -0.8202 0.8825 +43033TIP3 H239163 8.656 0.142 1.482 -1.2000 -0.4015 -1.6962 +43034TIP3 OH239164 7.854 2.222 1.680 0.3149 -0.0237 0.5495 +43034TIP3 H139165 7.818 2.163 1.614 -0.8215 0.6579 0.5436 +43034TIP3 H239166 7.883 2.298 1.630 -0.5570 0.4979 0.8263 +43035TIP3 OH239167 8.944 11.259 21.219 -0.4734 0.0917 0.0499 +43035TIP3 H139168 8.989 11.252 21.303 -0.5305 -0.0126 0.0726 +43035TIP3 H239169 9.009 11.231 21.154 -0.0417 1.2771 -0.0575 +43036TIP3 OH239170 4.650 9.659 1.798 0.1084 -0.5038 -0.2495 +43036TIP3 H139171 4.604 9.575 1.799 2.0255 -1.6461 -1.3124 +43036TIP3 H239172 4.582 9.724 1.783 -1.4817 -1.8065 0.9258 +43037TIP3 OH239173 4.665 9.498 22.233 -0.0953 0.3077 0.4940 +43037TIP3 H139174 4.619 9.531 22.310 0.4730 -1.9892 1.9092 +43037TIP3 H239175 4.596 9.462 22.177 -0.2493 -1.2992 1.6652 +43038TIP3 OH239176 10.736 1.191 19.238 -0.1707 0.4353 0.3078 +43038TIP3 H139177 10.695 1.172 19.323 -0.5758 0.2098 0.0633 +43038TIP3 H239178 10.794 1.117 19.222 0.4122 0.7965 0.6951 +43039TIP3 OH239179 9.387 11.392 20.449 0.0236 0.2305 -0.2708 +43039TIP3 H139180 9.463 11.397 20.390 1.0880 0.6181 1.0634 +43039TIP3 H239181 9.425 11.365 20.533 -1.0774 1.9665 0.8287 +43040TIP3 OH239182 5.637 6.236 3.892 -0.2888 -0.4578 -0.4059 +43040TIP3 H139183 5.581 6.159 3.900 0.4813 -0.9683 0.2672 +43040TIP3 H239184 5.638 6.275 3.979 -0.6039 0.2757 -0.7228 +43041TIP3 OH239185 2.093 3.091 2.711 0.1858 -0.7503 0.1639 +43041TIP3 H139186 2.082 3.022 2.645 -1.4530 0.0209 -0.4064 +43041TIP3 H239187 2.056 3.169 2.671 2.4938 0.6485 0.5891 +43042TIP3 OH239188 8.498 1.975 1.217 -0.1195 -0.2357 -0.5050 +43042TIP3 H139189 8.408 1.981 1.186 -0.0909 -1.1885 -0.7851 +43042TIP3 H239190 8.491 1.960 1.311 -0.2357 0.4051 -0.4070 +43043TIP3 OH239191 0.344 3.573 3.737 0.0189 0.0461 -0.1457 +43043TIP3 H139192 0.351 3.567 3.832 -1.0749 -0.0326 -0.0642 +43043TIP3 H239193 0.263 3.527 3.715 -1.2730 2.4785 -0.8286 +43044TIP3 OH239194 9.491 10.584 22.237 -0.3150 -0.1700 0.6282 +43044TIP3 H139195 9.415 10.537 22.271 -2.9658 2.6381 -0.7842 +43044TIP3 H239196 9.509 10.543 22.153 -0.6313 -0.5465 0.7422 +43045TIP3 OH239197 7.959 11.188 22.206 0.3922 0.4374 -0.1984 +43045TIP3 H139198 7.902 11.264 22.216 -0.3395 0.0266 -1.2141 +43045TIP3 H239199 7.917 11.134 22.140 1.5314 -0.2776 -0.3643 +43046TIP3 OH239200 8.697 0.797 18.906 0.5344 0.1039 0.3200 +43046TIP3 H139201 8.631 0.756 18.850 -1.2431 1.4627 1.3175 +43046TIP3 H239202 8.780 0.760 18.875 -0.5786 -1.0465 -1.5394 +43047TIP3 OH239203 7.027 9.208 22.103 -0.1329 0.1219 0.5064 +43047TIP3 H139204 6.943 9.186 22.062 0.3689 -1.0574 0.0523 +43047TIP3 H239205 7.022 9.166 22.190 0.7965 -1.8660 -0.3329 +43048TIP3 OH239206 8.392 9.900 2.232 0.2501 -0.4587 -0.8089 +43048TIP3 H139207 8.300 9.873 2.227 -0.0289 0.5769 -2.4154 +43048TIP3 H239208 8.401 9.941 2.318 -0.9123 -0.1999 -0.7968 +43049TIP3 OH239209 1.096 0.108 0.152 -1.0601 -0.0653 -0.1291 +43049TIP3 H139210 1.012 0.127 0.111 0.0935 1.1761 -2.0307 +43049TIP3 H239211 1.126 0.192 0.187 -1.1861 -0.7566 1.7600 +43050TIP3 OH239212 1.868 -0.022 20.259 0.1797 0.1730 0.2163 +43050TIP3 H139213 1.906 -0.009 20.346 0.2615 -0.6949 0.3194 +43050TIP3 H239214 1.810 0.053 20.246 0.7679 0.7188 0.6896 +43051TIP3 OH239215 8.487 1.847 19.903 -0.0433 0.3796 0.3434 +43051TIP3 H139216 8.560 1.852 19.965 -0.1705 1.8142 0.4194 +43051TIP3 H239217 8.519 1.790 19.833 1.1053 0.8763 0.4425 +43052TIP3 OH239218 11.231 8.023 21.915 0.1541 0.2325 0.2199 +43052TIP3 H139219 11.226 7.959 21.844 -1.4799 0.4566 0.0928 +43052TIP3 H239220 11.238 7.971 21.995 -0.9611 -0.1112 0.1036 +43053TIP3 OH239221 5.199 8.239 2.112 0.4799 -0.0702 0.3578 +43053TIP3 H139222 5.189 8.327 2.076 -0.0259 -0.4754 -0.5362 +43053TIP3 H239223 5.126 8.230 2.173 -1.2006 -0.8341 -1.6330 +43054TIP3 OH239224 1.085 5.205 0.319 -0.0268 0.0903 0.4213 +43054TIP3 H139225 1.165 5.227 0.272 -0.0708 -0.7646 -0.0747 +43054TIP3 H239226 1.016 5.252 0.272 0.0722 0.1063 0.2918 +43055TIP3 OH239227 6.071 9.412 19.261 -0.1145 -0.0594 -0.0491 +43055TIP3 H139228 6.076 9.500 19.298 1.1715 -0.6844 1.3754 +43055TIP3 H239229 6.068 9.426 19.166 -1.6150 1.5285 0.1966 +43056TIP3 OH239230 3.752 1.770 21.615 0.1893 -0.0181 -0.0349 +43056TIP3 H139231 3.763 1.844 21.555 -0.5723 -0.0340 -0.2096 +43056TIP3 H239232 3.673 1.725 21.583 0.6986 -0.9657 0.0014 +43057TIP3 OH239233 10.239 8.234 0.889 -0.3881 0.1138 0.0198 +43057TIP3 H139234 10.184 8.188 0.952 0.6976 -0.3880 0.6257 +43057TIP3 H239235 10.234 8.326 0.914 -2.9788 0.5047 -1.4982 +43058TIP3 OH239236 2.370 2.881 2.715 0.7502 -0.4810 0.9083 +43058TIP3 H139237 2.390 2.794 2.749 2.5145 0.2615 1.8469 +43058TIP3 H239238 2.334 2.928 2.789 -2.2784 -0.9722 -0.1037 +43059TIP3 OH239239 8.428 11.208 1.291 -0.4131 0.7554 0.2876 +43059TIP3 H139240 8.482 11.194 1.369 -0.1607 3.0850 0.6042 +43059TIP3 H239241 8.488 11.196 1.217 -0.2254 0.3307 0.5037 +43060TIP3 OH239242 9.823 4.593 1.353 -0.2164 0.7808 0.4147 +43060TIP3 H139243 9.735 4.611 1.386 0.5900 1.5729 2.2467 +43060TIP3 H239244 9.871 4.674 1.368 0.6337 0.6538 -1.3859 +43061TIP3 OH239245 10.989 4.661 19.761 -0.5957 -0.2347 -0.2502 +43061TIP3 H139246 11.023 4.583 19.804 2.5088 0.1886 -1.6228 +43061TIP3 H239247 10.968 4.720 19.833 -0.1323 -1.2643 0.7601 +43062TIP3 OH239248 11.409 8.857 1.546 0.2535 -0.1189 0.2020 +43062TIP3 H139249 11.360 8.783 1.579 -1.0096 -0.3728 -2.0492 +43062TIP3 H239250 11.476 8.819 1.489 2.3630 0.3035 2.2029 +43063TIP3 OH239251 7.726 10.808 2.605 0.5302 0.4772 -0.2866 +43063TIP3 H139252 7.691 10.897 2.615 -0.8684 0.0166 -0.8183 +43063TIP3 H239253 7.794 10.818 2.539 -0.0501 1.0700 -0.8261 +43064TIP3 OH239254 5.631 1.281 22.325 -0.0581 -0.2192 0.3126 +43064TIP3 H139255 5.630 1.199 22.376 -0.2163 -0.3673 0.0732 +43064TIP3 H239256 5.673 1.344 22.383 0.5364 -0.5986 0.3071 +43065TIP3 OH239257 5.817 11.399 20.090 0.1365 -0.1817 -0.5660 +43065TIP3 H139258 5.813 11.491 20.115 0.4016 -0.7646 1.8565 +43065TIP3 H239259 5.749 11.389 20.024 -1.0936 1.3879 0.3872 +43066TIP3 OH239260 7.345 1.745 21.333 0.5302 -0.6822 -0.2790 +43066TIP3 H139261 7.372 1.657 21.307 0.8461 -0.2745 -1.3782 +43066TIP3 H239262 7.274 1.767 21.273 1.9841 0.6978 -1.5943 +43067TIP3 OH239263 8.161 4.206 21.400 0.1064 -0.1889 0.0396 +43067TIP3 H139264 8.226 4.137 21.385 0.5477 0.3836 -0.7719 +43067TIP3 H239265 8.121 4.220 21.314 -0.7976 -0.2322 0.4370 +43068TIP3 OH239266 10.057 4.939 21.699 -0.7267 -0.7395 -0.0471 +43068TIP3 H139267 10.004 5.004 21.653 -2.4857 -0.2967 2.4214 +43068TIP3 H239268 10.017 4.855 21.676 -1.0137 -0.6027 -0.0489 +43069TIP3 OH239269 10.990 11.338 0.032 0.2770 -0.2716 0.6652 +43069TIP3 H139270 11.056 11.347 0.101 0.1573 -0.3511 0.7916 +43069TIP3 H239271 10.911 11.310 0.079 -0.0675 0.5916 0.6245 +43070TIP3 OH239272 9.238 0.418 2.026 0.0107 0.0544 -0.4969 +43070TIP3 H139273 9.165 0.479 2.013 0.3032 0.6578 0.5800 +43070TIP3 H239274 9.308 0.473 2.062 0.4956 -0.8145 -0.1052 +43071TIP3 OH239275 5.851 4.016 17.238 -0.1785 -0.6584 -0.3875 +43071TIP3 H139276 5.852 4.083 17.306 -0.5006 -1.0790 0.0418 +43071TIP3 H239277 5.847 4.064 17.155 -0.3585 -0.1521 -0.0855 +43072TIP3 OH239278 9.015 7.278 1.884 -0.1749 0.3133 -0.3694 +43072TIP3 H139279 9.040 7.186 1.876 2.4415 0.7850 1.3979 +43072TIP3 H239280 9.074 7.324 1.824 -1.8581 0.8642 -1.6858 +43073TIP3 OH239281 1.653 4.857 0.795 -0.1254 -0.1976 0.1485 +43073TIP3 H139282 1.688 4.899 0.716 0.2559 0.4131 0.6320 +43073TIP3 H239283 1.644 4.765 0.771 -0.4185 0.0507 -0.7457 +43074TIP3 OH239284 2.124 3.395 21.912 -0.2019 0.2181 0.1139 +43074TIP3 H139285 2.129 3.300 21.898 -1.0299 0.2209 -0.2423 +43074TIP3 H239286 2.204 3.416 21.961 0.7232 -0.4354 -1.0370 +43075TIP3 OH239287 0.523 1.282 22.096 0.2855 -0.2787 -0.3392 +43075TIP3 H139288 0.571 1.238 22.025 0.4102 -1.5104 0.4711 +43075TIP3 H239289 0.530 1.375 22.076 0.6473 -0.5855 -1.7298 +43076TIP3 OH239290 8.655 3.045 18.270 -0.5517 0.5009 0.0934 +43076TIP3 H139291 8.629 2.954 18.256 0.1859 0.4916 -1.4149 +43076TIP3 H239292 8.741 3.040 18.310 -0.2174 0.5330 -0.6196 +43077TIP3 OH239293 10.414 6.090 0.839 0.5541 -0.8250 0.0017 +43077TIP3 H139294 10.431 6.184 0.845 2.6106 -1.0888 -0.8376 +43077TIP3 H239295 10.352 6.072 0.910 0.4535 1.0831 0.4360 +43078TIP3 OH239296 9.114 1.321 19.577 -0.0827 0.1261 0.1741 +43078TIP3 H139297 9.037 1.266 19.593 1.7120 -2.2004 1.3446 +43078TIP3 H239298 9.093 1.404 19.620 -2.2495 -0.1210 -0.2705 +43079TIP3 OH239299 7.353 8.243 0.787 0.1212 0.1998 -0.2027 +43079TIP3 H139300 7.380 8.163 0.743 1.2024 0.7423 -0.5510 +43079TIP3 H239301 7.348 8.308 0.717 0.5719 0.7536 0.2750 +43080TIP3 OH239302 2.337 9.639 19.344 -0.0272 -0.2442 -0.1292 +43080TIP3 H139303 2.252 9.625 19.304 -0.4167 0.9428 0.2251 +43080TIP3 H239304 2.400 9.631 19.272 -0.6363 0.9410 -0.8267 +43081TIP3 OH239305 10.436 3.350 20.614 0.1310 0.7869 0.2656 +43081TIP3 H139306 10.407 3.319 20.700 -0.5791 -0.1273 -0.2813 +43081TIP3 H239307 10.449 3.444 20.626 2.5132 0.3187 2.0221 +43082TIP3 OH239308 9.161 7.325 1.402 0.2581 0.3139 -0.0319 +43082TIP3 H139309 9.130 7.381 1.331 -1.1616 -1.7471 -1.1432 +43082TIP3 H239310 9.081 7.289 1.440 1.0925 -2.5813 -0.7687 +43083TIP3 OH239311 5.989 4.880 3.373 -0.2621 0.2675 -0.0397 +43083TIP3 H139312 5.954 4.922 3.452 -0.9029 3.2324 -1.7679 +43083TIP3 H239313 5.933 4.804 3.360 0.0124 -0.4572 2.4436 +43084TIP3 OH239314 3.459 3.195 18.848 0.0228 0.1349 0.3366 +43084TIP3 H139315 3.443 3.216 18.756 0.9124 -0.3415 0.0564 +43084TIP3 H239316 3.509 3.270 18.881 0.8369 -0.2766 0.0688 +43085TIP3 OH239317 6.969 0.382 3.086 0.3488 0.3466 0.0537 +43085TIP3 H139318 6.883 0.344 3.070 0.5377 0.3455 -1.0438 +43085TIP3 H239319 7.008 0.325 3.153 0.7015 -1.6060 -1.6873 +43086TIP3 OH239320 3.351 9.240 0.875 0.6150 -0.0186 0.2586 +43086TIP3 H139321 3.271 9.193 0.852 0.7166 0.0452 -0.2538 +43086TIP3 H239322 3.366 9.299 0.801 0.3887 0.9588 0.9723 +43087TIP3 OH239323 9.405 1.314 21.927 0.3451 0.1201 0.2762 +43087TIP3 H139324 9.389 1.319 21.832 4.6821 0.9348 -0.6362 +43087TIP3 H239325 9.431 1.224 21.942 -1.7529 -0.3994 1.0808 +43088TIP3 OH239326 4.450 7.115 0.108 0.3392 -0.3577 -0.2574 +43088TIP3 H139327 4.444 7.199 0.061 -1.8710 -0.3488 -0.0595 +43088TIP3 H239328 4.420 7.051 0.044 -1.7147 -0.4763 0.7650 +43089TIP3 OH239329 6.500 7.888 21.420 -0.5157 0.4190 -0.0194 +43089TIP3 H139330 6.541 7.822 21.363 0.0518 1.0618 -0.3665 +43089TIP3 H239331 6.406 7.872 21.411 -0.3766 -0.5494 0.1457 +43090TIP3 OH239332 9.397 2.417 2.319 -0.3966 0.3161 0.6665 +43090TIP3 H139333 9.473 2.473 2.333 0.3341 -0.7525 1.0636 +43090TIP3 H239334 9.367 2.395 2.407 -0.7271 0.1386 0.5117 +43091TIP3 OH239335 10.240 6.411 0.909 0.2723 0.5186 0.0174 +43091TIP3 H139336 10.263 6.495 0.868 0.6042 0.0173 -0.8395 +43091TIP3 H239337 10.286 6.412 0.992 -0.1805 1.4327 0.2725 +43092TIP3 OH239338 11.078 8.230 0.199 -0.3571 -0.2985 0.0894 +43092TIP3 H139339 11.012 8.243 0.267 -1.6360 -3.0590 -0.4747 +43092TIP3 H239340 11.147 8.180 0.243 -0.2682 -0.3785 -0.1407 +43093TIP3 OH239341 8.792 6.960 21.434 0.1803 -0.9241 -0.7493 +43093TIP3 H139342 8.843 6.898 21.487 0.3766 0.5193 0.7974 +43093TIP3 H239343 8.858 7.008 21.384 0.1847 -0.5722 -0.4091 +43094TIP3 OH239344 2.334 2.292 19.074 0.1391 0.6328 -0.0124 +43094TIP3 H139345 2.303 2.205 19.049 -0.9561 1.3445 -1.2920 +43094TIP3 H239346 2.275 2.320 19.144 -0.0509 0.6677 -0.1830 +43095TIP3 OH239347 10.063 4.632 0.797 -0.5616 -0.0726 -0.4467 +43095TIP3 H139348 10.145 4.672 0.827 -0.2055 -0.2335 -1.1979 +43095TIP3 H239349 10.004 4.640 0.872 0.3122 -0.4573 0.3039 +43096TIP3 OH239350 2.056 1.122 20.918 0.3496 -0.3499 -0.1066 +43096TIP3 H139351 2.028 1.047 20.864 0.6729 0.0681 -0.8671 +43096TIP3 H239352 1.978 1.178 20.922 0.0778 -0.7611 0.5431 +43097TIP3 OH239353 7.872 5.690 1.605 0.2776 -0.7302 -0.6840 +43097TIP3 H139354 7.855 5.740 1.526 1.4942 -1.0058 -1.1460 +43097TIP3 H239355 7.805 5.622 1.606 -1.3802 0.8204 -0.0657 +43098TIP3 OH239356 1.814 0.198 20.938 0.0207 0.1615 -0.0646 +43098TIP3 H139357 1.849 0.129 20.993 -0.4139 -0.8193 -0.9757 +43098TIP3 H239358 1.885 0.221 20.878 0.4658 1.1700 0.8049 +43099TIP3 OH239359 5.244 6.734 20.628 -0.7112 -0.0635 -0.3783 +43099TIP3 H139360 5.261 6.756 20.536 -1.1941 1.8221 -0.0752 +43099TIP3 H239361 5.305 6.789 20.677 -1.8371 0.5027 0.4526 +43100TIP3 OH239362 3.186 5.357 22.412 -0.2614 0.3682 0.1200 +43100TIP3 H139363 3.160 5.305 22.336 0.4508 0.0048 0.1261 +43100TIP3 H239364 3.278 5.335 22.427 -0.1743 1.0312 0.6088 +43101TIP3 OH239365 5.893 8.252 20.472 0.0816 -0.0479 0.1672 +43101TIP3 H139366 5.976 8.206 20.481 0.3383 0.0119 -1.5065 +43101TIP3 H239367 5.833 8.186 20.437 -0.4285 0.0604 0.8171 +43102TIP3 OH239368 8.543 7.787 18.538 -0.0542 -0.0805 0.4566 +43102TIP3 H139369 8.519 7.872 18.501 1.5472 -0.6041 -1.9816 +43102TIP3 H239370 8.599 7.808 18.613 1.6513 1.0676 -1.0724 +43103TIP3 OH239371 2.942 4.588 1.406 -0.1123 -0.4725 -0.3728 +43103TIP3 H139372 2.977 4.580 1.494 1.6848 1.1227 -0.8830 +43103TIP3 H239373 2.987 4.521 1.355 -1.2588 -1.4941 -0.1066 +43104TIP3 OH239374 1.475 9.283 19.763 0.4562 0.1281 -0.0840 +43104TIP3 H139375 1.397 9.337 19.756 -0.5903 -1.3820 -0.5971 +43104TIP3 H239376 1.484 9.267 19.857 -0.0249 0.0893 -0.0418 +43105TIP3 OH239377 3.131 4.273 20.099 0.1113 -0.4562 0.1009 +43105TIP3 H139378 3.137 4.310 20.011 -1.1980 0.7102 0.4738 +43105TIP3 H239379 3.195 4.322 20.150 0.2776 -0.5659 0.0018 +43106TIP3 OH239380 10.287 8.418 20.552 -0.0959 -0.5112 0.2425 +43106TIP3 H139381 10.317 8.351 20.614 2.3043 -0.8788 -1.1961 +43106TIP3 H239382 10.324 8.500 20.587 -0.6694 -0.3639 0.5077 +43107TIP3 OH239383 11.401 3.748 2.306 -0.3930 0.1986 0.6600 +43107TIP3 H139384 11.439 3.836 2.310 -0.4862 0.1888 3.0008 +43107TIP3 H239385 11.429 3.706 2.387 0.3852 -2.2815 -0.7886 +43108TIP3 OH239386 1.486 7.213 20.736 -0.0545 0.0267 0.4279 +43108TIP3 H139387 1.513 7.174 20.820 -0.9605 0.0935 0.7584 +43108TIP3 H239388 1.404 7.258 20.756 0.1435 0.7345 -0.3178 +43109TIP3 OH239389 11.282 9.409 20.384 -0.0177 -0.0347 -0.6167 +43109TIP3 H139390 11.270 9.436 20.293 -1.6723 -0.1503 -0.4631 +43109TIP3 H239391 11.332 9.480 20.424 2.9106 -1.0823 -2.1383 +43110TIP3 OH239392 -0.003 2.494 21.153 0.4751 -0.5536 0.2561 +43110TIP3 H139393 0.061 2.426 21.174 0.2572 -0.9316 -0.2904 +43110TIP3 H239394 0.039 2.576 21.180 1.2721 -0.7782 -0.2586 +43111TIP3 OH239395 0.657 5.078 0.667 -0.4019 -0.1525 0.4344 +43111TIP3 H139396 0.580 5.068 0.611 0.2174 -0.0526 -0.4595 +43111TIP3 H239397 0.656 5.001 0.723 0.2040 -1.4675 -1.2747 +43112TIP3 OH239398 6.944 0.697 1.952 0.0428 0.0183 0.1994 +43112TIP3 H139399 6.932 0.685 1.858 1.3834 -1.5818 0.1905 +43112TIP3 H239400 6.869 0.653 1.992 0.0136 -0.2009 -0.0960 +43113TIP3 OH239401 1.619 7.361 2.226 0.1032 -0.0533 -0.1256 +43113TIP3 H139402 1.557 7.304 2.181 -1.1232 0.4920 0.8426 +43113TIP3 H239403 1.623 7.327 2.316 -1.3578 1.9005 0.7296 +43114TIP3 OH239404 3.514 3.770 3.307 0.3293 0.6576 -0.5098 +43114TIP3 H139405 3.516 3.847 3.250 2.7363 2.1220 1.3298 +43114TIP3 H239406 3.465 3.799 3.384 0.4599 0.0640 -0.1997 +43115TIP3 OH239407 6.948 10.436 21.277 -0.4585 0.3330 -0.0621 +43115TIP3 H139408 6.987 10.387 21.350 -0.5763 -0.3270 -0.4337 +43115TIP3 H239409 6.859 10.456 21.306 -0.4134 0.3158 0.0862 +43116TIP3 OH239410 9.212 1.765 1.999 -0.6196 0.0841 0.5902 +43116TIP3 H139411 9.138 1.738 1.945 0.0933 0.3029 -0.5458 +43116TIP3 H239412 9.192 1.856 2.023 0.4545 1.1007 -1.9773 +43117TIP3 OH239413 10.142 6.252 19.466 -0.0068 0.2424 0.2050 +43117TIP3 H139414 10.182 6.311 19.530 -0.9669 0.7997 0.3030 +43117TIP3 H239415 10.148 6.299 19.383 -1.2177 0.7015 0.3697 +43118TIP3 OH239416 6.171 0.056 3.332 0.1254 -0.0853 0.0569 +43118TIP3 H139417 6.099 0.039 3.393 0.6425 -1.4655 0.3400 +43118TIP3 H239418 6.130 0.062 3.246 -0.4439 0.2404 0.3489 +43119TIP3 OH239419 10.329 1.961 1.259 0.2400 0.5490 0.5175 +43119TIP3 H139420 10.343 1.982 1.351 -0.3308 -0.4359 0.8435 +43119TIP3 H239421 10.298 1.870 1.259 0.1806 0.5504 -0.6376 +43120TIP3 OH239422 9.020 3.622 18.766 -0.6383 0.7014 0.4816 +43120TIP3 H139423 9.010 3.527 18.773 0.6980 0.6113 1.6906 +43120TIP3 H239424 8.933 3.654 18.744 -0.8102 -0.9074 -1.4932 +43121TIP3 OH239425 7.442 8.280 1.043 0.6935 0.0499 0.0850 +43121TIP3 H139426 7.418 8.260 0.953 -1.0309 -3.2683 1.1191 +43121TIP3 H239427 7.535 8.258 1.049 0.0822 -2.9855 -0.2053 +43122TIP3 OH239428 10.577 11.294 22.077 -0.1177 0.3057 0.1064 +43122TIP3 H139429 10.488 11.281 22.045 -0.2501 2.7070 -0.6585 +43122TIP3 H239430 10.631 11.242 22.017 -0.8557 0.1324 -0.4301 +43123TIP3 OH239431 6.094 5.567 0.554 -0.3586 0.0674 -0.0753 +43123TIP3 H139432 6.166 5.564 0.492 -1.3767 2.1267 -1.4963 +43123TIP3 H239433 6.016 5.576 0.499 -1.5701 -0.6365 1.4511 +43124TIP3 OH239434 8.914 5.735 21.850 1.4780 -0.1164 -0.6308 +43124TIP3 H139435 8.837 5.703 21.803 1.7347 -1.4821 -0.1762 +43124TIP3 H239436 8.940 5.814 21.803 -0.1762 0.3711 -0.8079 +43125TIP3 OH239437 5.125 2.155 20.521 -0.8377 -0.7085 -0.3469 +43125TIP3 H139438 5.154 2.115 20.439 -1.1165 0.5777 -1.1110 +43125TIP3 H239439 5.190 2.128 20.586 0.8345 0.2642 -1.5407 +43126TIP3 OH239440 10.977 5.986 20.417 -0.2846 -0.1949 0.2680 +43126TIP3 H139441 10.961 6.039 20.339 -3.1082 1.0303 1.5394 +43126TIP3 H239442 10.986 5.897 20.385 0.2453 0.4750 -1.5644 +43127TIP3 OH239443 10.456 3.125 22.421 0.8516 0.6717 0.3426 +43127TIP3 H139444 10.428 3.163 22.504 0.3325 1.2830 -0.0988 +43127TIP3 H239445 10.446 3.196 22.358 0.5284 0.0050 -0.3786 +43128TIP3 OH239446 10.301 5.514 22.216 0.4070 0.2821 0.2078 +43128TIP3 H139447 10.211 5.528 22.185 0.8514 1.2532 -0.7090 +43128TIP3 H239448 10.344 5.467 22.145 0.3897 -1.0577 1.0476 +43129TIP3 OH239449 5.788 2.272 2.043 0.0187 0.0377 0.0670 +43129TIP3 H139450 5.724 2.328 2.087 2.5765 2.4784 0.9918 +43129TIP3 H239451 5.762 2.183 2.066 -1.7460 1.0134 2.2333 +43130TIP3 OH239452 3.805 5.853 3.340 -0.2949 0.0073 -0.2492 +43130TIP3 H139453 3.786 5.808 3.257 -0.6518 -1.9285 0.8273 +43130TIP3 H239454 3.888 5.815 3.369 -0.1513 0.7142 0.2906 +43131TIP3 OH239455 1.328 7.142 1.592 0.1856 0.9091 0.2945 +43131TIP3 H139456 1.293 7.056 1.570 -0.8360 1.2478 0.5696 +43131TIP3 H239457 1.419 7.138 1.562 -0.5919 0.7088 -2.3496 +43132TIP3 OH239458 5.789 2.142 20.588 0.1506 -0.4359 0.2164 +43132TIP3 H139459 5.838 2.090 20.524 -0.0064 -2.4494 1.6365 +43132TIP3 H239460 5.703 2.101 20.591 0.3094 -0.7346 2.0429 +43133TIP3 OH239461 3.386 4.305 21.247 0.2622 0.5899 0.0569 +43133TIP3 H139462 3.303 4.322 21.204 0.0401 -0.0219 0.2352 +43133TIP3 H239463 3.375 4.338 21.336 -0.2504 -0.6239 0.4741 +43134TIP3 OH239464 6.302 5.580 0.367 0.0264 0.1234 0.7483 +43134TIP3 H139465 6.356 5.505 0.343 1.3148 0.7262 1.6863 +43134TIP3 H239466 6.250 5.597 0.288 2.9391 1.0268 -1.1492 +43135TIP3 OH239467 6.459 2.630 20.552 0.5291 0.4550 -0.3842 +43135TIP3 H139468 6.552 2.625 20.529 0.7366 -0.3639 0.5857 +43135TIP3 H239469 6.431 2.538 20.560 -0.4768 0.6790 -1.0792 +43136TIP3 OH239470 10.690 10.290 21.345 0.2420 -0.4564 -0.4494 +43136TIP3 H139471 10.660 10.205 21.377 0.6060 -0.8095 -1.0199 +43136TIP3 H239472 10.613 10.327 21.302 -0.9832 1.0658 2.7484 +43137TIP3 OH239473 7.673 4.925 2.821 -0.9310 -0.1071 0.1958 +43137TIP3 H139474 7.637 4.844 2.785 -0.9890 0.3783 -0.8760 +43137TIP3 H239475 7.759 4.933 2.780 -1.8989 1.6123 -1.6864 +43138TIP3 OH239476 10.735 9.114 20.994 0.2405 -0.2380 0.2842 +43138TIP3 H139477 10.792 9.041 20.969 0.4389 -0.2191 0.6791 +43138TIP3 H239478 10.726 9.165 20.913 1.2798 0.0906 0.3517 +43139TIP3 OH239479 1.052 4.227 1.196 0.5535 -0.6167 -0.0460 +43139TIP3 H139480 1.087 4.258 1.279 4.1468 -1.5983 -1.0522 +43139TIP3 H239481 0.957 4.225 1.210 0.8852 0.8405 3.4138 +43140TIP3 OH239482 8.496 5.593 20.824 -0.1798 -0.2383 0.4403 +43140TIP3 H139483 8.579 5.638 20.840 0.6077 -1.6561 0.5790 +43140TIP3 H239484 8.465 5.628 20.741 0.7579 0.0405 0.1946 +43141TIP3 OH239485 1.756 9.274 2.259 -0.0047 0.8383 0.3769 +43141TIP3 H139486 1.847 9.255 2.282 -0.0324 0.1080 -0.0702 +43141TIP3 H239487 1.710 9.191 2.274 -1.0168 1.7300 2.6244 +43142TIP3 OH239488 11.075 5.080 21.478 0.2192 0.3132 0.2732 +43142TIP3 H139489 11.122 5.077 21.395 0.2007 -1.9623 0.2694 +43142TIP3 H239490 11.116 5.011 21.531 -0.1127 1.3659 1.9805 +43143TIP3 OH239491 10.585 3.419 2.014 -0.1803 -0.5823 -0.8099 +43143TIP3 H139492 10.630 3.427 2.098 -0.2229 -1.1519 -0.7294 +43143TIP3 H239493 10.493 3.437 2.034 0.2290 2.6809 -1.3243 +43144TIP3 OH239494 2.219 10.382 22.509 0.0226 0.2000 -0.1386 +43144TIP3 H139495 2.300 10.425 22.480 0.6993 -2.3371 -2.4663 +43144TIP3 H239496 2.248 10.302 22.552 -1.2531 0.6379 1.6625 +43145TIP3 OH239497 5.333 5.681 19.337 -0.2686 0.6237 -0.3450 +43145TIP3 H139498 5.279 5.633 19.400 0.2305 0.3054 -0.1593 +43145TIP3 H239499 5.335 5.771 19.370 -0.5485 0.6041 -0.2689 +43146TIP3 OH239500 11.309 9.376 18.478 0.4611 0.0988 0.0109 +43146TIP3 H139501 11.216 9.399 18.476 0.2167 -0.7657 -2.7779 +43146TIP3 H239502 11.353 9.458 18.501 -0.8643 1.3668 -1.6166 +43147TIP3 OH239503 4.222 3.573 3.870 -0.0814 0.2266 -0.2300 +43147TIP3 H139504 4.149 3.511 3.876 -0.4355 0.5813 -0.7451 +43147TIP3 H239505 4.286 3.529 3.814 -0.5899 0.5559 -1.0968 +43148TIP3 OH239506 7.714 0.161 3.015 0.0611 0.4450 0.1662 +43148TIP3 H139507 7.712 0.109 2.934 0.1994 0.8105 -0.0749 +43148TIP3 H239508 7.695 0.250 2.987 -0.9784 0.3998 0.6912 +43149TIP3 OH239509 0.780 4.392 19.373 -0.3482 -1.1313 0.1443 +43149TIP3 H139510 0.875 4.389 19.357 -0.2322 -0.9486 0.7826 +43149TIP3 H239511 0.772 4.414 19.466 -1.0277 2.4785 -0.6555 +43150TIP3 OH239512 1.222 3.582 0.313 -0.2450 -0.3399 0.2258 +43150TIP3 H139513 1.143 3.626 0.282 0.2891 -0.0319 -0.7679 +43150TIP3 H239514 1.244 3.520 0.243 0.1859 -0.6819 0.6587 +43151TIP3 OH239515 10.688 5.285 2.019 0.0495 0.0753 -0.0150 +43151TIP3 H139516 10.770 5.258 1.980 -1.3237 -0.3300 -2.8738 +43151TIP3 H239517 10.622 5.266 1.952 -2.3276 0.7839 1.9729 +43152TIP3 OH239518 5.495 10.278 20.371 -0.3296 -0.1294 -0.1512 +43152TIP3 H139519 5.495 10.373 20.385 -2.2747 -0.0004 -0.7031 +43152TIP3 H239520 5.487 10.241 20.459 1.2836 0.1516 0.1440 +43153TIP3 OH239521 4.507 3.337 20.791 -0.1499 -0.1063 -0.1044 +43153TIP3 H139522 4.454 3.342 20.711 0.0507 0.5257 -0.2021 +43153TIP3 H239523 4.582 3.393 20.774 0.8140 -1.3599 -0.1456 +43154TIP3 OH239524 0.609 3.004 18.894 0.3581 0.0555 -0.5871 +43154TIP3 H139525 0.613 3.032 18.985 -0.0442 -1.8037 0.0390 +43154TIP3 H239526 0.686 3.044 18.853 0.1899 1.4387 0.3886 +43155TIP3 OH239527 0.030 0.596 19.400 -0.0810 -0.3065 -0.0446 +43155TIP3 H139528 0.062 0.538 19.331 0.0010 -1.3058 0.8045 +43155TIP3 H239529 -0.051 0.556 19.430 -1.4697 1.4666 -1.2192 +43156TIP3 OH239530 4.580 5.785 22.464 -0.2115 0.7417 0.3032 +43156TIP3 H139531 4.549 5.816 22.549 -0.1707 0.5920 0.3717 +43156TIP3 H239532 4.675 5.784 22.471 -0.2371 -1.0386 0.8867 +43157TIP3 OH239533 1.265 5.054 22.102 0.0023 -0.1553 0.0440 +43157TIP3 H139534 1.208 4.994 22.055 0.7579 -1.0428 0.2293 +43157TIP3 H239535 1.228 5.059 22.190 1.0390 -1.9456 0.6317 +43158TIP3 OH239536 2.982 7.890 19.605 0.0305 -0.3225 -0.4410 +43158TIP3 H139537 3.074 7.863 19.597 0.2036 -0.1718 0.7626 +43158TIP3 H239538 2.985 7.986 19.600 0.1701 -0.2043 1.1561 +43159TIP3 OH239539 6.529 3.922 21.167 -0.1894 0.4335 0.2634 +43159TIP3 H139540 6.449 3.939 21.118 -0.1211 1.5377 0.5140 +43159TIP3 H239541 6.598 3.924 21.101 -0.2445 0.6322 0.2112 +43160TIP3 OH239542 1.500 0.978 0.886 0.8785 0.3737 0.0673 +43160TIP3 H139543 1.480 0.896 0.931 0.0079 -0.1021 -1.1270 +43160TIP3 H239544 1.567 0.954 0.822 0.9838 0.7032 0.0519 +43161TIP3 OH239545 5.085 1.750 21.020 0.6414 0.2889 -0.9847 +43161TIP3 H139546 5.159 1.807 21.001 0.7690 0.6105 0.4014 +43161TIP3 H239547 5.012 1.788 20.971 0.4982 2.2323 0.6200 +43162TIP3 OH239548 4.868 5.494 2.093 0.2720 -0.2341 0.1525 +43162TIP3 H139549 4.926 5.430 2.051 2.9307 0.3553 2.6739 +43162TIP3 H239550 4.840 5.451 2.173 -0.1424 0.7549 0.5497 +43163TIP3 OH239551 1.409 6.314 0.249 0.0817 0.4727 0.0832 +43163TIP3 H139552 1.360 6.384 0.207 0.1575 -1.0982 -2.9287 +43163TIP3 H239553 1.498 6.348 0.256 -0.2339 1.2798 0.2410 +43164TIP3 OH239554 1.369 10.960 21.112 -0.0799 -0.3098 0.3178 +43164TIP3 H139555 1.311 11.036 21.109 1.2502 0.7348 -0.9457 +43164TIP3 H239556 1.395 10.953 21.204 0.6442 1.5076 0.2972 +43165TIP3 OH239557 4.521 2.261 20.058 -0.2645 0.5429 -0.4485 +43165TIP3 H139558 4.562 2.288 20.140 2.0782 0.7090 -1.5791 +43165TIP3 H239559 4.428 2.258 20.077 0.0905 1.8868 1.8317 +43166TIP3 OH239560 9.300 2.118 2.810 -0.0711 -0.2303 -0.5061 +43166TIP3 H139561 9.239 2.184 2.842 -0.9512 -0.7308 -1.1155 +43166TIP3 H239562 9.248 2.063 2.752 1.0432 -0.4493 -1.3366 +43167TIP3 OH239563 1.120 2.806 20.421 -0.8595 0.2729 0.5020 +43167TIP3 H139564 1.043 2.808 20.365 -0.1195 0.4353 -0.5466 +43167TIP3 H239565 1.087 2.782 20.507 -1.7594 -2.4786 -0.4971 +43168TIP3 OH239566 4.749 4.081 0.856 0.5668 0.3071 -0.3539 +43168TIP3 H139567 4.821 4.053 0.800 0.5454 -0.1204 -0.1704 +43168TIP3 H239568 4.785 4.154 0.907 0.9684 -0.1175 -0.0308 +43169TIP3 OH239569 3.866 8.266 3.478 -0.2335 -0.3535 0.5930 +43169TIP3 H139570 3.852 8.201 3.547 -1.8477 0.0475 0.6894 +43169TIP3 H239571 3.894 8.215 3.402 -2.3883 -1.3356 0.3869 +43170TIP3 OH239572 9.290 2.180 0.255 -0.4489 -0.5758 -0.3492 +43170TIP3 H139573 9.365 2.177 0.197 0.8397 0.1417 1.1936 +43170TIP3 H239574 9.323 2.220 0.336 -1.6776 -3.0979 1.5547 +43171TIP3 OH239575 3.568 3.123 0.596 0.0317 0.3583 -0.2557 +43171TIP3 H139576 3.522 3.066 0.534 -0.1079 -0.2035 0.3596 +43171TIP3 H239577 3.515 3.120 0.676 0.3667 0.8508 -0.0066 +43172TIP3 OH239578 9.200 1.323 2.005 -0.2267 -0.5225 0.4509 +43172TIP3 H139579 9.271 1.291 2.060 1.3646 0.9629 -0.6591 +43172TIP3 H239580 9.170 1.403 2.048 0.2354 0.0148 -0.2217 +43173TIP3 OH239581 1.502 1.504 19.046 0.4663 0.4743 -0.3561 +43173TIP3 H139582 1.546 1.551 19.118 0.5798 -0.6297 0.3215 +43173TIP3 H239583 1.566 1.503 18.975 0.3356 1.6207 -0.5084 +43174TIP3 OH239584 0.671 10.861 1.848 -0.1199 0.2442 -0.4674 +43174TIP3 H139585 0.681 10.767 1.830 0.2974 0.2105 -0.0769 +43174TIP3 H239586 0.674 10.902 1.762 1.0264 0.0108 -0.5542 +43175TIP3 OH239587 5.277 10.630 22.074 -0.6691 0.0154 -0.6843 +43175TIP3 H139588 5.320 10.684 22.141 0.8069 -1.7295 -0.1321 +43175TIP3 H239589 5.187 10.619 22.106 0.1487 -1.2949 1.4638 +43176TIP3 OH239590 6.184 0.037 1.391 0.2534 -0.4643 0.1876 +43176TIP3 H139591 6.263 0.007 1.346 0.0699 -1.4453 0.4976 +43176TIP3 H239592 6.204 0.126 1.419 1.5994 -1.0116 1.0600 +43177TIP3 OH239593 7.560 7.610 0.989 -0.0838 -0.8451 -0.5936 +43177TIP3 H139594 7.608 7.543 1.038 0.7709 -0.1555 -0.4822 +43177TIP3 H239595 7.469 7.581 0.993 -0.1547 -0.5229 1.9403 +43178TIP3 OH239596 2.242 3.856 2.714 -0.1611 -0.4931 -0.3834 +43178TIP3 H139597 2.275 3.919 2.778 1.0066 0.7234 -2.0963 +43178TIP3 H239598 2.167 3.899 2.673 -0.9292 -1.2787 0.1716 +43179TIP3 OH239599 7.699 9.804 20.782 0.4732 0.1204 0.3155 +43179TIP3 H139600 7.774 9.770 20.832 0.1024 -0.0242 0.7798 +43179TIP3 H239601 7.721 9.786 20.691 0.3976 -1.1557 0.5336 +43180TIP3 OH239602 4.978 5.472 19.294 -0.2176 -0.0228 -0.4211 +43180TIP3 H139603 5.034 5.422 19.235 -0.9290 -0.7870 -0.4626 +43180TIP3 H239604 4.891 5.435 19.282 -0.8140 1.3576 -0.5953 +43181TIP3 OH239605 10.621 2.818 21.849 -0.3106 -0.5845 -0.0661 +43181TIP3 H139606 10.638 2.909 21.826 -0.2604 -0.4281 0.5740 +43181TIP3 H239607 10.610 2.819 21.944 0.4000 -1.3565 0.0328 +43182TIP3 OH239608 7.963 11.086 20.676 0.1886 0.2487 0.5176 +43182TIP3 H139609 7.870 11.078 20.656 0.2696 1.2493 -0.3329 +43182TIP3 H239610 8.004 11.110 20.593 1.3782 -1.2306 0.6092 +43183TIP3 OH239611 2.082 3.259 3.215 0.1237 0.7058 0.5533 +43183TIP3 H139612 2.035 3.274 3.133 -0.7701 0.3019 0.9748 +43183TIP3 H239613 2.173 3.283 3.196 -0.1618 1.0589 -0.4154 +43184TIP3 OH239614 8.556 3.094 1.003 -0.2905 0.2084 0.0338 +43184TIP3 H139615 8.634 3.054 0.966 0.1560 0.2808 0.8630 +43184TIP3 H239616 8.499 3.020 1.025 -1.1299 0.2149 -1.9583 +43185TIP3 OH239617 3.663 6.790 0.085 0.0281 0.0589 -0.4717 +43185TIP3 H139618 3.571 6.809 0.070 0.4309 1.6078 -1.1289 +43185TIP3 H239619 3.692 6.745 0.005 0.1975 1.0069 -0.9678 +43186TIP3 OH239620 0.640 11.474 21.146 -0.7897 -0.9550 0.0539 +43186TIP3 H139621 0.608 11.561 21.171 -0.0279 -1.0136 1.2623 +43186TIP3 H239622 0.709 11.454 21.209 0.7505 -1.3971 -1.6757 +43187TIP3 OH239623 8.452 4.907 22.043 0.3264 -0.6883 0.6075 +43187TIP3 H139624 8.411 4.850 22.109 -1.0791 1.2833 1.5550 +43187TIP3 H239625 8.436 4.863 21.960 0.1629 -2.1536 1.3750 +43188TIP3 OH239626 1.052 1.480 22.179 -0.2222 -0.4577 0.0887 +43188TIP3 H139627 1.116 1.416 22.209 1.2631 1.3538 0.9701 +43188TIP3 H239628 0.967 1.442 22.201 0.5266 -2.6427 -0.5581 +43189TIP3 OH239629 4.805 6.382 2.719 -0.1793 0.5958 0.2216 +43189TIP3 H139630 4.773 6.428 2.641 1.8750 -1.8403 -2.2888 +43189TIP3 H239631 4.899 6.397 2.719 -0.0287 -0.1135 1.8274 +43190TIP3 OH239632 10.329 0.920 20.350 0.0126 -0.4028 0.1428 +43190TIP3 H139633 10.259 0.931 20.415 -1.5430 0.9537 -1.6467 +43190TIP3 H239634 10.359 0.830 20.363 -0.3438 -0.2570 2.5760 +43191TIP3 OH239635 7.823 4.805 21.613 0.5321 -0.3388 -0.4625 +43191TIP3 H139636 7.761 4.789 21.542 0.0583 -0.7304 0.0334 +43191TIP3 H239637 7.894 4.854 21.572 -0.0571 0.0322 -1.0562 +43192TIP3 OH239638 2.140 11.458 18.927 0.3733 0.0486 -0.2769 +43192TIP3 H139639 2.139 11.550 18.952 -1.0259 0.0392 -0.2373 +43192TIP3 H239640 2.159 11.459 18.833 -0.0983 0.4097 -0.3708 +43193TIP3 OH239641 6.629 4.408 22.106 0.0124 -0.1029 0.0533 +43193TIP3 H139642 6.719 4.394 22.078 -0.6454 0.2163 -2.5212 +43193TIP3 H239643 6.630 4.493 22.149 1.3837 -1.3235 2.6464 +43194TIP3 OH239644 10.403 9.602 1.157 -0.6131 -0.1095 0.2134 +43194TIP3 H139645 10.320 9.617 1.112 -0.6090 -1.2340 -0.1916 +43194TIP3 H239646 10.421 9.509 1.145 1.3851 0.3600 -0.8979 +43195TIP3 OH239647 11.153 0.792 2.434 -0.1319 0.0460 -0.6349 +43195TIP3 H139648 11.232 0.745 2.408 0.2971 0.1688 0.4025 +43195TIP3 H239649 11.122 0.833 2.354 0.6515 -0.3030 -1.1281 +43196TIP3 OH239650 7.719 5.648 0.978 0.2666 0.5740 0.1706 +43196TIP3 H139651 7.706 5.686 0.891 -0.2748 1.4810 0.6305 +43196TIP3 H239652 7.694 5.556 0.968 -1.2751 1.0066 -0.2939 +43197TIP3 OH239653 8.878 6.056 1.784 -0.3366 -0.8997 -0.1158 +43197TIP3 H139654 8.866 6.108 1.705 0.3995 -1.9461 -0.9317 +43197TIP3 H239655 8.836 6.108 1.853 0.9661 1.1214 -0.7512 +43198TIP3 OH239656 8.715 9.168 18.766 0.0627 0.0944 0.0429 +43198TIP3 H139657 8.806 9.140 18.780 0.4056 0.6163 -1.0168 +43198TIP3 H239658 8.692 9.130 18.681 -0.9039 -0.4823 0.5478 +43199TIP3 OH239659 5.149 4.953 21.325 0.0594 0.2027 0.0113 +43199TIP3 H139660 5.243 4.944 21.340 -0.2165 0.4445 2.2653 +43199TIP3 H239661 5.132 5.047 21.331 -0.4094 0.1146 0.1262 +43200TIP3 OH239662 8.769 4.306 0.435 0.1485 0.1190 0.1990 +43200TIP3 H139663 8.776 4.321 0.529 -1.5725 0.1610 0.3449 +43200TIP3 H239664 8.690 4.253 0.425 -0.7549 1.6559 -1.3556 +43201TIP3 OH239665 3.459 9.819 3.668 -0.3770 0.5085 -0.3458 +43201TIP3 H139666 3.363 9.826 3.670 -0.4671 -0.7260 0.5534 +43201TIP3 H239667 3.489 9.909 3.656 -1.5769 1.3497 2.2623 +43202TIP3 OH239668 10.750 5.649 3.019 0.3581 0.2934 0.3802 +43202TIP3 H139669 10.747 5.566 3.067 -0.4672 -0.2354 -0.5655 +43202TIP3 H239670 10.773 5.714 3.086 -0.4079 -0.4771 1.4233 +43203TIP3 OH239671 1.239 4.030 2.769 0.0539 0.2747 0.6933 +43203TIP3 H139672 1.271 3.941 2.784 1.6884 0.9680 1.6284 +43203TIP3 H239673 1.166 4.020 2.708 1.8959 -1.4598 -1.3708 +43204TIP3 OH239674 4.661 10.816 19.565 0.3987 0.3533 -0.0739 +43204TIP3 H139675 4.601 10.795 19.494 0.1948 0.3700 0.0919 +43204TIP3 H239676 4.637 10.756 19.636 0.3909 0.5486 0.0919 +43205TIP3 OH239677 6.641 4.886 21.676 -0.2333 -0.0327 -0.5171 +43205TIP3 H139678 6.665 4.797 21.648 0.9065 0.0821 0.0403 +43205TIP3 H239679 6.718 4.939 21.656 -0.9549 0.8614 -0.9530 +43206TIP3 OH239680 4.070 5.800 19.632 0.1615 -0.0053 -0.3716 +43206TIP3 H139681 3.985 5.763 19.657 -0.6780 0.4038 -2.3664 +43206TIP3 H239682 4.120 5.804 19.713 -1.9316 0.2591 0.9797 +43207TIP3 OH239683 6.648 8.613 19.658 0.7586 0.4511 -0.4661 +43207TIP3 H139684 6.652 8.555 19.582 -1.0999 1.4655 -1.3949 +43207TIP3 H239685 6.699 8.690 19.632 3.3752 -0.7240 0.8335 +43208TIP3 OH239686 7.668 5.167 1.147 -0.3426 -0.4670 -0.1149 +43208TIP3 H139687 7.597 5.153 1.084 1.5739 -1.1729 -2.2741 +43208TIP3 H239688 7.681 5.082 1.189 -1.5732 -0.0138 1.2634 +43209TIP3 OH239689 10.720 6.743 0.836 -0.1984 -0.7844 0.1848 +43209TIP3 H139690 10.752 6.738 0.746 -0.6506 0.2639 -0.0488 +43209TIP3 H239691 10.764 6.671 0.882 2.2563 0.3774 -0.1952 +43210TIP3 OH239692 4.878 8.251 20.800 -0.2496 -0.8326 0.4967 +43210TIP3 H139693 4.880 8.304 20.880 -1.1798 -1.1736 0.7572 +43210TIP3 H239694 4.964 8.266 20.760 -0.3372 0.5510 0.7663 +43211TIP3 OH239695 5.711 7.971 21.193 -0.1094 -0.2293 0.2553 +43211TIP3 H139696 5.651 7.978 21.119 -0.0577 -0.6296 0.1754 +43211TIP3 H239697 5.667 8.018 21.264 0.4350 1.3248 -0.3921 +43212TIP3 OH239698 0.791 0.547 20.096 -0.6701 -0.2218 -0.2706 +43212TIP3 H139699 0.714 0.604 20.091 -0.0553 0.5724 -1.1679 +43212TIP3 H239700 0.771 0.474 20.038 0.0285 1.0068 -2.1661 +43213TIP3 OH239701 4.974 9.807 1.953 -0.0068 -0.2777 0.3946 +43213TIP3 H139702 4.932 9.737 2.003 1.0183 -0.4264 1.0615 +43213TIP3 H239703 4.955 9.786 1.861 -2.7655 0.5365 0.6841 +43214TIP3 OH239704 0.306 0.642 1.030 0.5776 -0.2349 -0.4279 +43214TIP3 H139705 0.266 0.556 1.016 0.5199 -0.2468 -0.2015 +43214TIP3 H239706 0.346 0.664 0.946 -2.2904 1.0256 -1.5851 +43215TIP3 OH239707 0.481 1.754 20.483 -0.1240 -0.0290 -0.2718 +43215TIP3 H139708 0.451 1.725 20.569 -2.0112 1.9672 -0.1534 +43215TIP3 H239709 0.495 1.674 20.433 -1.5644 -1.1840 1.0874 +43216TIP3 OH239710 8.151 7.244 1.734 -0.1600 0.2751 0.1515 +43216TIP3 H139711 8.204 7.165 1.730 0.3328 0.5977 0.2088 +43216TIP3 H239712 8.186 7.301 1.665 -1.5161 -0.1495 -0.9345 +43217TIP3 OH239713 1.852 6.330 20.917 0.4916 0.2956 -0.0914 +43217TIP3 H139714 1.864 6.264 20.985 -0.0168 -1.7880 -1.9104 +43217TIP3 H239715 1.797 6.397 20.958 0.9340 -0.4469 1.8014 +43218TIP3 OH239716 2.604 7.761 1.814 0.1505 0.3955 -0.6894 +43218TIP3 H139717 2.625 7.853 1.828 1.1268 -0.0984 1.5156 +43218TIP3 H239718 2.534 7.743 1.877 0.2246 -0.4590 -0.8440 +43219TIP3 OH239719 2.492 3.859 3.595 -0.3804 -0.0036 -0.3617 +43219TIP3 H139720 2.553 3.794 3.630 -1.2355 -1.3333 -1.2189 +43219TIP3 H239721 2.532 3.943 3.615 1.3330 -0.8138 -0.2051 +43220TIP3 OH239722 9.152 9.999 19.364 -0.0108 -0.0893 -0.2916 +43220TIP3 H139723 9.081 10.001 19.428 0.1978 -0.9995 -0.0191 +43220TIP3 H239724 9.126 10.063 19.298 -0.0489 1.1768 0.8881 +43221TIP3 OH239725 10.673 0.281 19.109 -0.1389 -0.4042 -0.4288 +43221TIP3 H139726 10.714 0.272 19.023 -0.4858 -1.3102 -0.5086 +43221TIP3 H239727 10.601 0.344 19.095 0.9252 0.8731 -0.3750 +43222TIP3 OH239728 2.903 8.939 1.614 -0.2068 0.2985 -0.3834 +43222TIP3 H139729 2.979 8.887 1.638 -1.0360 -1.3484 -1.1671 +43222TIP3 H239730 2.838 8.919 1.681 -0.0931 1.4655 0.1126 +43223TIP3 OH239731 2.563 0.536 2.907 0.3299 0.0918 -0.1523 +43223TIP3 H139732 2.477 0.535 2.949 0.6034 -0.0142 0.4192 +43223TIP3 H239733 2.582 0.628 2.893 -0.4388 0.0650 -1.4669 +43224TIP3 OH239734 3.504 4.557 20.606 0.2540 0.0589 -0.9877 +43224TIP3 H139735 3.427 4.514 20.643 -0.2186 1.3124 -0.4822 +43224TIP3 H239736 3.557 4.581 20.682 2.1092 -2.4251 -1.3708 +43225TIP3 OH239737 1.496 3.896 20.633 0.4382 0.5247 0.8506 +43225TIP3 H139738 1.416 3.923 20.587 -0.2948 -0.4021 1.5555 +43225TIP3 H239739 1.526 3.819 20.586 2.3849 2.2626 -0.9881 +43226TIP3 OH239740 8.211 2.299 19.466 -0.5348 0.0187 0.6019 +43226TIP3 H139741 8.307 2.300 19.462 -0.5178 2.6689 -0.3882 +43226TIP3 H239742 8.186 2.212 19.433 1.4724 0.5112 -2.7023 +43227TIP3 OH239743 5.412 3.296 3.814 0.1695 -0.6312 0.0834 +43227TIP3 H139744 5.495 3.333 3.846 0.6649 -2.0230 0.4431 +43227TIP3 H239745 5.434 3.208 3.786 -1.1874 -0.9868 0.0750 +43228TIP3 OH239746 9.075 2.914 0.878 -0.0044 -0.5839 0.2004 +43228TIP3 H139747 9.012 2.925 0.949 -0.3172 -0.8269 -0.0405 +43228TIP3 H239748 9.160 2.906 0.923 0.1908 2.0751 0.4482 +43229TIP3 OH239749 9.578 11.141 22.274 0.0637 -0.0399 -0.0040 +43229TIP3 H139750 9.519 11.132 22.349 -1.0443 0.1600 -0.8405 +43229TIP3 H239751 9.666 11.136 22.313 -0.4624 1.3485 1.4736 +43230TIP3 OH239752 5.373 2.672 1.633 0.3857 0.2592 -0.1838 +43230TIP3 H139753 5.389 2.581 1.607 -0.3849 0.4261 -1.3198 +43230TIP3 H239754 5.373 2.670 1.729 -0.9547 -1.1994 -0.1742 +43231TIP3 OH239755 0.840 1.965 1.883 0.6645 0.2339 0.2670 +43231TIP3 H139756 0.932 1.958 1.859 0.4560 0.1143 -0.5604 +43231TIP3 H239757 0.810 1.874 1.889 0.0662 0.2491 -1.7501 +43232TIP3 OH239758 8.619 8.644 0.483 -0.2624 0.2086 0.2925 +43232TIP3 H139759 8.634 8.587 0.558 1.6071 0.2002 -0.0292 +43232TIP3 H239760 8.602 8.585 0.410 0.5814 0.0858 0.1844 +43233TIP3 OH239761 8.926 0.356 20.854 -0.1804 -0.0587 -0.0360 +43233TIP3 H139762 8.948 0.303 20.931 -0.3677 -0.0577 0.0194 +43233TIP3 H239763 8.895 0.439 20.889 -0.6685 -0.2091 -0.0960 +43234TIP3 OH239764 5.505 6.768 19.259 -0.2555 0.4327 0.0538 +43234TIP3 H139765 5.478 6.856 19.287 -1.5850 -0.4177 1.6447 +43234TIP3 H239766 5.559 6.736 19.331 -0.9966 -0.5927 0.1682 +43235TIP3 OH239767 8.003 8.835 21.014 0.0297 -0.3983 0.2695 +43235TIP3 H139768 7.930 8.781 21.045 -0.6077 -0.6902 -1.5780 +43235TIP3 H239769 7.969 8.924 21.014 -0.9310 -0.6977 -2.0149 +43236TIP3 OH239770 0.670 2.332 20.645 -0.2954 0.3103 -0.3726 +43236TIP3 H139771 0.753 2.328 20.599 -0.6719 -2.4250 -0.9698 +43236TIP3 H239772 0.693 2.350 20.736 0.7155 2.0157 -0.9172 +43237TIP3 OH239773 1.150 10.243 2.294 0.1159 -0.0353 -0.3212 +43237TIP3 H139774 1.225 10.250 2.353 -0.7032 1.5906 0.5997 +43237TIP3 H239775 1.073 10.247 2.352 -0.6971 0.7940 -1.4158 +43238TIP3 OH239776 8.668 4.583 1.115 0.1277 -0.1950 -0.4312 +43238TIP3 H139777 8.615 4.660 1.095 -0.5270 -0.9720 -1.7393 +43238TIP3 H239778 8.757 4.618 1.122 -0.2740 0.8135 -0.1321 +43239TIP3 OH239779 1.341 3.321 21.726 -0.3578 0.2992 0.5979 +43239TIP3 H139780 1.349 3.345 21.818 1.3788 0.6460 0.3920 +43239TIP3 H239781 1.378 3.233 21.721 1.5844 1.0906 -0.0682 +43240TIP3 OH239782 9.571 6.810 3.395 -0.0546 0.3704 -0.0078 +43240TIP3 H139783 9.612 6.839 3.313 -0.9323 1.3039 -0.1350 +43240TIP3 H239784 9.486 6.775 3.368 -0.2360 0.4391 0.4629 +43241TIP3 OH239785 3.886 1.488 1.692 0.1000 -0.4390 0.0501 +43241TIP3 H139786 3.916 1.515 1.605 -0.9974 -0.2395 -0.2816 +43241TIP3 H239787 3.899 1.566 1.747 -1.0463 0.0889 -0.4033 +43242TIP3 OH239788 10.856 4.812 20.662 -0.6264 -0.4229 0.3151 +43242TIP3 H139789 10.883 4.865 20.737 -0.0784 -1.0391 0.5598 +43242TIP3 H239790 10.889 4.724 20.681 -2.4452 -1.1314 0.4385 +43243TIP3 OH239791 0.824 6.602 1.472 -0.1848 0.3514 0.0077 +43243TIP3 H139792 0.907 6.559 1.451 -0.0509 0.5498 0.1166 +43243TIP3 H239793 0.774 6.537 1.521 -0.9959 -0.5641 -1.9252 +43244TIP3 OH239794 11.433 11.196 21.223 0.1104 -0.0030 0.2418 +43244TIP3 H139795 11.364 11.156 21.170 0.2099 1.0772 -0.7263 +43244TIP3 H239796 11.388 11.266 21.272 0.6952 1.5201 -1.3061 +43245TIP3 OH239797 5.321 9.176 0.455 0.7905 -0.3718 -0.1155 +43245TIP3 H139798 5.388 9.116 0.486 0.9716 0.4204 1.1119 +43245TIP3 H239799 5.317 9.244 0.523 -0.9519 -0.1790 -0.3720 +43246TIP3 OH239800 1.032 8.108 20.946 0.0894 -0.3764 -0.2639 +43246TIP3 H139801 1.056 8.141 20.860 0.2480 -0.2169 -0.1610 +43246TIP3 H239802 0.944 8.073 20.935 -0.2614 0.4790 -0.2847 +43247TIP3 OH239803 1.351 1.076 3.364 0.4294 -0.5961 0.2010 +43247TIP3 H139804 1.396 0.996 3.337 -0.9958 -1.0691 -0.9092 +43247TIP3 H239805 1.376 1.140 3.297 -0.2799 -0.7769 -0.2459 +43248TIP3 OH239806 3.619 7.453 20.240 0.4959 -0.5810 -0.8397 +43248TIP3 H139807 3.664 7.371 20.261 -1.0042 -1.3392 -0.4418 +43248TIP3 H239808 3.584 7.483 20.323 -1.0361 -0.8504 -1.3532 +43249TIP3 OH239809 4.888 0.356 20.747 -0.1865 0.3315 0.3863 +43249TIP3 H139810 4.943 0.434 20.759 0.9607 -0.3928 -0.0433 +43249TIP3 H239811 4.865 0.356 20.654 -1.4503 0.9495 0.6672 +43250TIP3 OH239812 9.600 3.690 1.613 0.0406 -0.5598 0.7910 +43250TIP3 H139813 9.603 3.621 1.548 1.7547 0.9350 -0.8621 +43250TIP3 H239814 9.542 3.757 1.576 1.6900 0.6789 0.2874 +43251TIP3 OH239815 5.792 6.777 1.323 0.0124 -0.6767 -0.3055 +43251TIP3 H139816 5.702 6.749 1.338 -0.2017 -0.3743 -0.9876 +43251TIP3 H239817 5.798 6.862 1.366 -0.2322 -0.3823 -0.8480 +43252TIP3 OH239818 6.681 5.426 21.828 -0.8143 0.4131 -0.0586 +43252TIP3 H139819 6.738 5.443 21.753 2.2559 -0.7338 1.8277 +43252TIP3 H239820 6.703 5.495 21.891 -2.3388 0.5689 0.3355 +43253TIP3 OH239821 7.108 7.197 1.394 0.7721 -0.2583 -0.1118 +43253TIP3 H139822 7.187 7.147 1.413 0.1622 -1.6851 -1.1183 +43253TIP3 H239823 7.116 7.221 1.302 -0.2320 -0.9620 -0.4014 +43254TIP3 OH239824 7.988 3.111 20.380 -0.1826 -0.0399 0.1604 +43254TIP3 H139825 8.003 3.199 20.345 0.9953 -0.0899 0.4891 +43254TIP3 H239826 8.075 3.070 20.380 -0.4783 -0.7177 1.2879 +43255TIP3 OH239827 9.140 0.742 20.381 0.3884 -0.3472 1.0117 +43255TIP3 H139828 9.053 0.720 20.349 0.7219 -1.0759 0.5770 +43255TIP3 H239829 9.132 0.831 20.416 -0.9861 -1.0605 2.6821 +43256TIP3 OH239830 10.789 10.587 21.282 -0.0958 0.1113 -0.4957 +43256TIP3 H139831 10.793 10.517 21.348 0.9017 0.6986 0.1051 +43256TIP3 H239832 10.827 10.663 21.326 -1.4488 1.1363 -1.0327 +43257TIP3 OH239833 9.956 11.494 0.103 0.1931 -0.3699 -0.0460 +43257TIP3 H139834 10.040 11.496 0.150 -0.3487 -1.8113 1.0518 +43257TIP3 H239835 9.890 11.499 0.171 -0.6235 -0.3069 -0.8258 +43258TIP3 OH239836 6.780 1.110 0.137 -0.0689 -0.3367 0.3052 +43258TIP3 H139837 6.853 1.118 0.076 1.8607 -1.0729 2.3730 +43258TIP3 H239838 6.817 1.064 0.212 -2.3509 0.4199 1.9949 +43259TIP3 OH239839 4.302 3.703 21.597 -0.2482 0.4221 -0.1803 +43259TIP3 H139840 4.238 3.722 21.665 -0.4218 -2.8524 0.7552 +43259TIP3 H239841 4.250 3.691 21.518 -0.7297 -1.0697 0.3295 +43260TIP3 OH239842 5.588 2.944 1.581 -0.3982 0.6674 0.3382 +43260TIP3 H139843 5.608 3.001 1.506 -0.6573 -0.1441 -0.3557 +43260TIP3 H239844 5.628 2.989 1.656 1.6428 0.4863 -0.5771 +43261TIP3 OH239845 7.946 2.486 20.590 0.1356 0.2628 -0.2760 +43261TIP3 H139846 7.915 2.406 20.632 0.8829 0.1175 0.0176 +43261TIP3 H239847 7.898 2.556 20.633 1.3361 0.1743 1.3054 +43262TIP3 OH239848 4.230 0.393 1.430 0.6422 -0.4023 -0.3009 +43262TIP3 H139849 4.220 0.298 1.439 0.7494 -0.4399 -0.5602 +43262TIP3 H239850 4.295 0.416 1.496 -0.6942 -0.2410 0.9791 +43263TIP3 OH239851 1.374 6.041 19.132 -0.0690 0.1985 -0.2819 +43263TIP3 H139852 1.348 6.107 19.067 -0.0241 -0.7495 -1.2947 +43263TIP3 H239853 1.449 5.998 19.092 -0.5617 -0.9616 0.0274 +43264TIP3 OH239854 1.053 0.173 20.649 -0.0212 0.3115 0.2817 +43264TIP3 H139855 1.059 0.082 20.676 -0.2422 -0.1300 -1.0643 +43264TIP3 H239856 0.965 0.200 20.673 0.2117 0.3415 1.1371 +43265TIP3 OH239857 9.190 3.404 21.964 -0.2107 0.2407 0.2887 +43265TIP3 H139858 9.246 3.420 22.041 1.0932 -1.7176 -0.1893 +43265TIP3 H239859 9.246 3.426 21.889 -1.2717 1.5334 -0.1714 +43266TIP3 OH239860 9.599 5.398 20.065 0.3049 0.1103 0.0491 +43266TIP3 H139861 9.640 5.483 20.046 -1.4591 0.9499 -0.1617 +43266TIP3 H239862 9.506 5.412 20.049 -0.5151 -0.9249 3.2321 +43267TIP3 OH239863 3.816 6.923 0.619 -0.1763 1.0364 -0.6436 +43267TIP3 H139864 3.741 6.968 0.580 0.2835 -0.8127 -4.0704 +43267TIP3 H239865 3.837 6.853 0.557 1.5010 -1.5042 2.4831 +43268TIP3 OH239866 5.398 0.394 3.592 0.5551 -0.4443 0.1992 +43268TIP3 H139867 5.426 0.304 3.612 -1.0671 -0.8155 1.0375 +43268TIP3 H239868 5.436 0.447 3.661 0.7194 -0.6401 0.2600 +43269TIP3 OH239869 1.259 8.008 0.457 -0.7086 -0.2763 -0.2024 +43269TIP3 H139870 1.328 7.964 0.507 -2.3173 -2.3344 0.3426 +43269TIP3 H239871 1.306 8.061 0.392 1.4071 -3.0545 -1.1164 +43270TIP3 OH239872 1.737 6.984 19.991 0.1245 -0.5288 -0.1944 +43270TIP3 H139873 1.767 6.924 19.923 2.6542 -0.8451 1.0698 +43270TIP3 H239874 1.816 7.029 20.020 -0.9667 0.1141 2.0133 +43271TIP3 OH239875 10.743 1.321 3.516 -0.1466 -0.2057 0.1018 +43271TIP3 H139876 10.802 1.360 3.451 -0.6298 0.4307 0.0369 +43271TIP3 H239877 10.696 1.396 3.554 -0.7885 -0.6904 0.2776 +43272TIP3 OH239878 0.608 7.094 20.538 -0.6767 -0.1614 -0.0732 +43272TIP3 H139879 0.583 7.027 20.476 -0.7261 -0.5247 0.3341 +43272TIP3 H239880 0.526 7.134 20.566 -0.6980 -0.3726 0.1720 +43273TIP3 OH239881 4.667 0.538 20.162 0.3210 -0.0457 -0.1347 +43273TIP3 H139882 4.576 0.512 20.171 0.7153 -0.6702 3.2862 +43273TIP3 H239883 4.663 0.621 20.114 -1.8499 -0.8089 -1.4245 +43274TIP3 OH239884 0.402 0.557 22.237 0.4370 0.2608 -0.2613 +43274TIP3 H139885 0.375 0.591 22.152 -0.1045 -0.9152 -0.5772 +43274TIP3 H239886 0.364 0.470 22.241 0.0814 0.4653 1.3829 +43275TIP3 OH239887 9.093 2.535 21.258 -0.8205 0.1425 -0.0942 +43275TIP3 H139888 9.139 2.611 21.294 -1.2616 -0.6101 2.1973 +43275TIP3 H239889 9.161 2.467 21.253 -0.7865 0.2093 -0.6579 +43276TIP3 OH239890 8.862 10.681 20.148 -0.2500 0.3351 -0.3971 +43276TIP3 H139891 8.819 10.598 20.169 -0.8640 0.3929 -1.3508 +43276TIP3 H239892 8.794 10.733 20.104 -0.3942 2.0216 1.6230 +43277TIP3 OH239893 0.994 1.172 20.270 -0.0336 -0.1460 0.2254 +43277TIP3 H139894 1.075 1.218 20.294 1.6435 -3.1685 0.8842 +43277TIP3 H239895 0.930 1.203 20.334 0.6668 2.0312 -0.0521 +43278TIP3 OH239896 7.210 0.880 20.959 0.5515 -0.3715 -0.4396 +43278TIP3 H139897 7.250 0.815 20.901 -1.6164 -0.5168 -1.8559 +43278TIP3 H239898 7.232 0.964 20.919 1.5102 -0.3062 0.1880 +43279TIP3 OH239899 7.879 11.320 0.902 0.2956 -0.6493 0.4018 +43279TIP3 H139900 7.970 11.350 0.906 0.4606 -0.8701 -1.2106 +43279TIP3 H239901 7.885 11.229 0.875 -0.3921 -0.9650 1.2517 +43280TIP3 OH239902 3.289 8.175 19.636 0.1955 0.1352 0.6697 +43280TIP3 H139903 3.241 8.248 19.677 2.1168 1.3762 0.8558 +43280TIP3 H239904 3.263 8.098 19.687 -0.7705 0.9285 1.4297 +43281TIP3 OH239905 9.863 1.010 20.376 0.4790 0.1563 0.0718 +43281TIP3 H139906 9.778 1.050 20.394 1.4077 0.6459 4.6374 +43281TIP3 H239907 9.843 0.918 20.358 -1.0903 0.5271 -0.2103 +43282TIP3 OH239908 6.146 6.419 0.118 -0.2305 -0.0939 -0.1359 +43282TIP3 H139909 6.154 6.436 0.212 -0.3782 -0.4411 -0.0598 +43282TIP3 H239910 6.217 6.470 0.078 -1.0095 1.1803 0.0275 +43283TIP3 OH239911 3.188 3.867 20.335 -0.2120 -0.5473 0.3825 +43283TIP3 H139912 3.214 3.902 20.250 3.9238 1.5404 2.2015 +43283TIP3 H239913 3.221 3.777 20.336 -1.8363 -1.2017 -0.7200 +43284TIP3 OH239914 11.530 3.901 1.253 0.2806 -0.1270 -0.4455 +43284TIP3 H139915 11.478 3.940 1.324 -1.4278 -1.9505 -0.5995 +43284TIP3 H239916 11.607 3.957 1.245 -0.8198 1.6763 1.0163 +43285TIP3 OH239917 8.713 9.259 18.231 0.1164 0.3549 -0.5123 +43285TIP3 H139918 8.751 9.307 18.157 1.4017 0.9462 0.4833 +43285TIP3 H239919 8.619 9.275 18.224 0.4246 2.4171 -0.6629 +43286TIP3 OH239920 2.219 6.276 20.776 -0.1315 -0.0645 -0.5263 +43286TIP3 H139921 2.165 6.231 20.841 0.3670 0.5602 0.3367 +43286TIP3 H239922 2.232 6.363 20.812 -2.0678 1.2346 -2.6988 +43287TIP3 OH239923 10.337 0.276 19.922 0.3484 0.1875 0.4824 +43287TIP3 H139924 10.288 0.343 19.874 0.3644 -0.2494 -0.1616 +43287TIP3 H239925 10.343 0.310 20.011 -1.6044 0.0023 0.7257 +43288TIP3 OH239926 3.958 3.835 20.345 -0.1495 -0.3187 0.0534 +43288TIP3 H139927 4.024 3.900 20.319 0.5235 -0.9635 0.1065 +43288TIP3 H239928 3.883 3.854 20.288 0.3072 0.0368 -0.4503 +43289TIP3 OH239929 2.360 0.791 22.180 0.4456 -0.4818 -0.1607 +43289TIP3 H139930 2.266 0.790 22.167 0.4479 -0.7100 -0.1632 +43289TIP3 H239931 2.386 0.882 22.166 0.0553 -0.1720 1.0269 +43290TIP3 OH239932 10.993 6.888 0.358 -0.0177 0.7232 0.0370 +43290TIP3 H139933 11.052 6.910 0.429 0.5203 0.5786 -0.3575 +43290TIP3 H239934 11.051 6.864 0.285 -0.5525 -0.6732 0.0310 +43291TIP3 OH239935 1.884 5.401 1.654 0.2009 0.1404 0.3110 +43291TIP3 H139936 1.925 5.386 1.739 0.8551 -0.4263 -0.0902 +43291TIP3 H239937 1.817 5.467 1.670 -3.7178 -3.8674 2.5381 +43292TIP3 OH239938 7.971 3.612 0.114 0.3574 0.0345 0.7611 +43292TIP3 H139939 7.993 3.683 0.175 1.8447 -1.5961 2.2277 +43292TIP3 H239940 7.876 3.618 0.104 0.3765 1.8436 1.3188 +43293TIP3 OH239941 9.805 6.856 21.842 -0.1651 0.0995 0.0776 +43293TIP3 H139942 9.832 6.783 21.897 1.7179 0.5030 -0.2592 +43293TIP3 H239943 9.735 6.820 21.787 1.2973 -1.7484 -0.6877 +43294TIP3 OH239944 2.777 6.155 1.456 0.6909 -0.8188 -0.2914 +43294TIP3 H139945 2.701 6.106 1.486 -0.5673 1.5257 0.5941 +43294TIP3 H239946 2.850 6.094 1.465 -0.8352 -2.6326 0.3246 +43295TIP3 OH239947 4.987 7.163 20.043 0.3061 0.0885 0.4447 +43295TIP3 H139948 5.015 7.096 20.106 1.6833 -0.8604 -1.0849 +43295TIP3 H239949 5.069 7.202 20.012 -0.3921 1.1855 -0.0764 +43296TIP3 OH239950 6.021 1.395 3.418 -0.1935 0.2287 0.0887 +43296TIP3 H139951 6.019 1.308 3.379 -0.1890 0.2375 0.0685 +43296TIP3 H239952 6.105 1.432 3.391 -0.6780 0.6699 -0.8595 +43297TIP3 OH239953 5.326 9.017 21.298 0.3294 0.4125 0.3877 +43297TIP3 H139954 5.276 8.935 21.299 1.1261 -0.2400 -2.6024 +43297TIP3 H239955 5.414 8.992 21.324 1.1688 -0.3019 -2.6973 +43298TIP3 OH239956 2.651 6.071 1.892 -0.1577 -0.3568 -0.0529 +43298TIP3 H139957 2.735 6.026 1.905 -0.2615 -0.9855 -1.3567 +43298TIP3 H239958 2.589 6.000 1.875 -0.6094 0.1938 -0.7507 +43299TIP3 OH239959 5.735 6.753 0.028 0.3255 -0.1078 0.3583 +43299TIP3 H139960 5.830 6.753 0.035 0.3176 -0.9662 0.5553 +43299TIP3 H239961 5.705 6.796 0.109 0.5608 1.1569 -0.2060 +43300TIP3 OH239962 0.707 8.031 1.465 -0.0651 0.0603 -0.2135 +43300TIP3 H139963 0.768 7.958 1.466 2.1371 1.8079 -0.1712 +43300TIP3 H239964 0.702 8.059 1.557 0.3564 0.9281 -0.4487 +43301TIP3 OH239965 9.063 2.858 19.606 0.1578 0.0533 -0.5026 +43301TIP3 H139966 9.070 2.892 19.695 -0.3446 0.2923 -0.5538 +43301TIP3 H239967 8.969 2.857 19.587 0.1645 -1.1952 -0.5677 +43302TIP3 OH239968 4.278 6.932 2.248 -0.2260 0.0578 0.6524 +43302TIP3 H139969 4.361 6.952 2.204 -0.5846 -1.0209 -0.5893 +43302TIP3 H239970 4.217 6.997 2.215 -0.6643 -1.1600 -1.0626 +43303TIP3 OH239971 9.439 0.091 21.408 -0.4980 -0.2908 0.3083 +43303TIP3 H139972 9.353 0.102 21.449 -1.2701 -1.2927 -0.9644 +43303TIP3 H239973 9.429 0.129 21.321 -0.2747 -2.1320 -0.5649 +43304TIP3 OH239974 6.833 8.761 19.521 0.4573 -0.1898 -0.3542 +43304TIP3 H139975 6.918 8.803 19.532 -0.1082 1.0655 -0.6265 +43304TIP3 H239976 6.814 8.768 19.427 0.7967 -1.9832 -0.5959 +43305TIP3 OH239977 2.544 2.227 12.128 -0.5308 0.6676 0.2356 +43305TIP3 H139978 2.609 2.237 12.197 -0.2975 0.7518 0.0045 +43305TIP3 H239979 2.552 2.306 12.075 0.0710 0.0951 -0.5434 +43306TIP3 OH239980 4.578 1.854 22.032 -0.3018 0.0871 0.0146 +43306TIP3 H139981 4.543 1.862 21.943 -1.4271 -1.0429 0.3209 +43306TIP3 H239982 4.500 1.857 22.088 0.5024 2.3024 1.1042 +43307TIP3 OH239983 7.290 11.422 3.673 0.4758 0.0143 0.2445 +43307TIP3 H139984 7.197 11.402 3.668 0.0244 1.4940 1.7087 +43307TIP3 H239985 7.315 11.443 3.583 -0.4293 -1.0475 -0.2741 +43308TIP3 OH239986 7.500 7.564 3.110 0.6401 0.4145 0.1931 +43308TIP3 H139987 7.586 7.586 3.074 0.6578 -1.2367 -0.9093 +43308TIP3 H239988 7.439 7.579 3.037 0.0031 1.3743 0.9029 +43309TIP3 OH239989 7.286 4.205 3.085 0.1949 0.1984 0.1327 +43309TIP3 H139990 7.361 4.147 3.072 2.0595 2.1464 1.5287 +43309TIP3 H239991 7.303 4.280 3.028 -1.3100 0.2118 -0.3614 +43310TIP3 OH239992 9.449 3.774 18.366 0.3103 -0.0377 -0.2659 +43310TIP3 H139993 9.394 3.706 18.404 1.0369 -1.4100 -1.5544 +43310TIP3 H239994 9.387 3.839 18.333 -0.4508 -0.6219 -0.0104 +43311TIP3 OH239995 1.638 8.341 13.401 -0.1708 0.7806 0.0427 +43311TIP3 H139996 1.621 8.343 13.307 -0.7182 1.1213 0.1407 +43311TIP3 H239997 1.625 8.250 13.426 2.9088 0.0188 -0.6983 +43312TIP3 OH239998 2.360 1.268 1.394 0.4871 0.6849 -0.2593 +43312TIP3 H139999 2.330 1.254 1.305 -0.3036 -0.2031 0.1253 +43312TIP3 H240000 2.382 1.361 1.398 1.4353 0.5367 -1.6238 +43313TIP3 OH240001 4.489 9.427 19.523 0.0478 -0.2900 -0.8296 +43313TIP3 H140002 4.499 9.485 19.598 0.7945 1.4700 -2.1959 +43313TIP3 H240003 4.463 9.343 19.560 1.1953 0.2746 1.4429 +43314TIP3 OH240004 10.358 1.204 21.228 -0.7253 -0.1590 -0.0495 +43314TIP3 H140005 10.272 1.239 21.208 0.0134 1.4341 -0.6092 +43314TIP3 H240006 10.413 1.232 21.155 0.8966 1.3679 1.6445 +43315TIP3 OH240007 10.647 5.099 19.107 0.1801 0.2742 -0.5072 +43315TIP3 H140008 10.622 5.191 19.103 -0.4367 0.1372 -0.0012 +43315TIP3 H240009 10.588 5.055 19.045 0.0103 0.1307 -0.2489 +43316TIP3 OH240010 8.586 2.666 1.176 0.0777 -0.7432 0.1333 +43316TIP3 H140011 8.560 2.640 1.087 0.0742 -0.0376 -0.0790 +43316TIP3 H240012 8.656 2.605 1.199 1.0337 -0.0942 -0.9036 +43317TIP3 OH240013 6.172 1.332 19.768 -0.2037 -0.3561 0.0470 +43317TIP3 H140014 6.196 1.422 19.790 -0.8601 -0.5127 1.5349 +43317TIP3 H240015 6.108 1.307 19.835 1.9948 -2.8540 1.4231 +43318TIP3 OH240016 9.293 1.463 0.388 0.9936 0.2206 0.1076 +43318TIP3 H140017 9.321 1.517 0.314 -3.3712 0.7627 -1.4570 +43318TIP3 H240018 9.265 1.527 0.454 0.8660 -0.2271 0.4871 +43319TIP3 OH240019 4.092 1.057 21.282 0.8035 0.3820 -0.1181 +43319TIP3 H140020 4.093 0.962 21.272 1.8624 0.4974 -1.3654 +43319TIP3 H240021 4.021 1.074 21.344 0.0523 -1.1501 -0.5195 +43320TIP3 OH240022 7.429 11.011 0.457 0.2786 0.2975 0.2069 +43320TIP3 H140023 7.490 10.966 0.399 0.5032 -2.9266 2.7097 +43320TIP3 H240024 7.343 10.978 0.431 -0.0123 1.4652 -0.4136 +43321TIP3 OH240025 1.824 7.883 13.767 0.7256 -0.9157 0.4359 +43321TIP3 H140026 1.852 7.971 13.744 -0.6058 -1.0126 -1.8291 +43321TIP3 H240027 1.895 7.826 13.738 0.0546 -0.8338 -1.5310 +43322TIP3 OH240028 0.181 11.363 20.379 -0.2826 -0.1252 -0.1611 +43322TIP3 H140029 0.154 11.438 20.328 -0.8388 0.2220 0.6233 +43322TIP3 H240030 0.261 11.391 20.424 2.3361 -1.5625 -3.4639 +43323TIP3 OH240031 4.460 10.571 19.590 0.2638 0.8769 0.0126 +43323TIP3 H140032 4.524 10.592 19.658 0.0874 1.3134 0.0449 +43323TIP3 H240033 4.512 10.553 19.512 0.4494 0.7136 0.1723 +43324TIP3 OH240034 6.821 0.865 2.944 -0.5693 0.2674 0.1087 +43324TIP3 H140035 6.830 0.894 3.035 1.1397 -0.7482 0.3204 +43324TIP3 H240036 6.893 0.802 2.932 -1.4143 -0.4440 -1.6250 +43325TIP3 OH240037 3.767 3.242 21.851 0.7657 0.0541 -0.2375 +43325TIP3 H140038 3.824 3.176 21.811 1.2461 -0.7067 1.6004 +43325TIP3 H240039 3.751 3.209 21.940 -0.9167 1.2567 -0.0516 +43326TIP3 OH240040 0.133 4.341 21.683 -0.1775 -0.4015 0.3203 +43326TIP3 H140041 0.063 4.339 21.747 -0.1666 -0.6074 0.3281 +43326TIP3 H240042 0.204 4.389 21.726 -1.8355 4.0078 -1.3114 +43327TIP3 OH240043 0.322 3.980 21.575 0.6279 0.1321 -0.3866 +43327TIP3 H140044 0.324 3.941 21.487 0.6938 0.7279 -0.6515 +43327TIP3 H240045 0.412 3.970 21.608 0.5642 -0.2395 -0.3143 +43328TIP3 OH240046 4.903 11.294 3.607 -0.0723 -0.1036 0.2505 +43328TIP3 H140047 4.828 11.332 3.653 0.3465 0.2887 0.6165 +43328TIP3 H240048 4.980 11.335 3.648 0.3720 -1.0749 0.4002 +43329TIP3 OH240049 4.135 8.951 2.624 0.2326 -0.3768 0.7418 +43329TIP3 H140050 4.195 9.025 2.629 1.7807 -1.4463 -0.7455 +43329TIP3 H240051 4.192 8.874 2.632 -1.1528 -1.4232 0.8904 +43330TIP3 OH240052 0.546 5.893 19.328 0.4395 0.2900 0.0881 +43330TIP3 H140053 0.475 5.852 19.280 0.9683 -2.3786 1.4184 +43330TIP3 H240054 0.622 5.886 19.270 0.5483 -0.7943 0.3394 +43331TIP3 OH240055 1.221 1.281 0.707 0.1483 0.6108 0.0173 +43331TIP3 H140056 1.195 1.193 0.732 1.0167 0.4436 0.3738 +43331TIP3 H240057 1.148 1.337 0.734 -1.1789 -0.1796 -1.7725 +43332TIP3 OH240058 9.707 9.667 18.836 0.0195 -0.5200 -0.3169 +43332TIP3 H140059 9.772 9.625 18.780 -0.6188 -0.3143 -1.2406 +43332TIP3 H240060 9.687 9.749 18.792 -1.2208 -0.8011 -0.3116 +43333TIP3 OH240061 9.408 5.618 21.229 0.1526 0.2077 0.1915 +43333TIP3 H140062 9.340 5.677 21.260 -1.1365 -0.5844 -1.0307 +43333TIP3 H240063 9.472 5.675 21.186 -0.8589 0.7780 -0.5910 +43334TIP3 OH240064 5.107 5.720 2.278 0.7937 0.0919 0.0460 +43334TIP3 H140065 5.172 5.690 2.341 0.4488 -2.0671 -0.5246 +43334TIP3 H240066 5.156 5.735 2.197 0.7888 -0.2111 -0.0148 +43335TIP3 OH240067 11.263 1.619 3.830 -0.3825 0.0241 0.5628 +43335TIP3 H140068 11.176 1.625 3.869 -1.9099 -0.5795 -2.4075 +43335TIP3 H240069 11.271 1.526 3.806 0.0700 0.4861 -1.1955 +43336TIP3 OH240070 9.598 4.455 19.946 0.2404 -0.1692 -0.0592 +43336TIP3 H140071 9.656 4.475 19.873 -0.0665 0.9913 0.0004 +43336TIP3 H240072 9.655 4.419 20.014 1.1126 1.9858 0.4263 +43337TIP3 OH240073 4.233 11.000 1.032 0.0690 -0.7240 -0.1505 +43337TIP3 H140074 4.310 10.943 1.031 0.1443 -0.6863 1.3614 +43337TIP3 H240075 4.163 10.947 0.993 0.3475 -1.5523 0.4519 +43338TIP3 OH240076 4.118 7.491 1.038 0.0452 -0.1349 -0.0531 +43338TIP3 H140077 4.042 7.485 0.980 -1.3476 0.4681 1.6467 +43338TIP3 H240078 4.165 7.409 1.022 -1.5176 -1.0204 -0.3995 +43339TIP3 OH240079 3.152 8.727 2.768 0.1995 -0.0329 0.0646 +43339TIP3 H140080 3.168 8.780 2.846 -0.7470 1.0026 -0.4181 +43339TIP3 H240081 3.233 8.733 2.717 0.7807 -0.6219 0.8943 +43340TIP3 OH240082 4.634 5.110 22.212 0.4395 0.1669 -0.1927 +43340TIP3 H140083 4.570 5.063 22.158 0.8821 0.0740 -0.6451 +43340TIP3 H240084 4.585 5.182 22.251 0.1371 0.3155 -0.8300 +43341TIP3 OH240085 1.122 3.320 19.789 -1.1381 0.4009 0.0461 +43341TIP3 H140086 1.048 3.347 19.843 -1.3290 0.5711 -0.2995 +43341TIP3 H240087 1.099 3.234 19.756 -0.3123 -0.4488 1.5587 +43342TIP3 OH240088 4.645 4.647 19.970 0.3940 -0.4947 -0.7850 +43342TIP3 H140089 4.604 4.674 20.053 -0.1452 -1.6562 -0.6548 +43342TIP3 H240090 4.679 4.729 19.933 -1.5680 0.4517 -0.6423 +43343TIP3 OH240091 6.039 0.270 19.230 0.0090 -0.3759 0.4970 +43343TIP3 H140092 6.085 0.335 19.177 -1.8374 1.2246 0.7309 +43343TIP3 H240093 5.990 0.322 19.294 -2.4924 -1.8742 -0.0572 +43344TIP3 OH240094 0.248 7.824 1.191 -0.1775 0.1610 -0.2814 +43344TIP3 H140095 0.183 7.804 1.258 0.1314 -1.7886 -0.5114 +43344TIP3 H240096 0.275 7.739 1.157 -1.5472 1.0640 -4.1056 +43345TIP3 OH240097 9.455 7.898 20.656 0.0516 -0.3764 -0.2197 +43345TIP3 H140098 9.453 7.976 20.710 1.0937 0.6271 -1.5679 +43345TIP3 H240099 9.523 7.843 20.695 1.3927 0.7076 -0.9421 +43346TIP3 OH240100 3.366 4.243 1.522 0.0204 0.3160 -0.1633 +43346TIP3 H140101 3.284 4.192 1.522 -0.5656 1.1786 -1.9230 +43346TIP3 H240102 3.434 4.178 1.536 -0.7933 -0.8459 -1.2702 +43347TIP3 OH240103 3.602 2.396 1.724 -0.0032 -0.3607 0.1583 +43347TIP3 H140104 3.604 2.306 1.757 -0.7448 -0.1711 0.7601 +43347TIP3 H240105 3.531 2.396 1.659 0.9995 -0.5642 -0.9871 +43348TIP3 OH240106 10.826 7.977 20.999 -0.2567 -0.5990 0.2569 +43348TIP3 H140107 10.732 7.981 20.982 -0.0896 0.1417 -0.5274 +43348TIP3 H240108 10.860 8.062 20.972 0.9257 -1.4996 -1.2783 +43349TIP3 OH240109 0.867 1.513 2.271 0.8172 0.1315 0.4055 +43349TIP3 H140110 0.898 1.529 2.181 0.8224 0.7183 0.5107 +43349TIP3 H240111 0.935 1.458 2.310 0.4533 -0.7692 -0.1803 +43350TIP3 OH240112 6.077 2.146 20.781 0.5560 -0.4542 0.5090 +43350TIP3 H140113 6.108 2.095 20.706 -2.5195 -0.0559 -1.2083 +43350TIP3 H240114 5.995 2.104 20.807 1.5764 -0.6498 3.8503 +43351TIP3 OH240115 8.731 2.751 19.065 0.3249 -0.2801 0.1656 +43351TIP3 H140116 8.755 2.675 19.012 -1.1226 -0.9899 0.4965 +43351TIP3 H240117 8.679 2.715 19.137 0.4120 0.9215 0.8484 +43352TIP3 OH240118 0.132 0.894 22.338 0.2338 -0.1242 0.1432 +43352TIP3 H140119 0.178 0.931 22.263 0.0072 -0.8604 -0.3631 +43352TIP3 H240120 0.077 0.824 22.301 1.0973 -1.3749 1.1459 +43353TIP3 OH240121 6.907 2.890 20.867 -0.1646 0.3870 0.2897 +43353TIP3 H140122 6.954 2.904 20.785 0.2029 2.8326 0.8397 +43353TIP3 H240123 6.968 2.920 20.935 -0.5655 -1.3129 1.4706 +43354TIP3 OH240124 4.120 1.679 20.127 0.4003 -0.4041 -0.3845 +43354TIP3 H140125 4.092 1.674 20.036 -0.5775 -1.7080 -0.0563 +43354TIP3 H240126 4.038 1.685 20.177 0.8675 -0.6626 0.4388 +43355TIP3 OH240127 5.412 6.781 21.612 -0.0211 0.3525 0.2390 +43355TIP3 H140128 5.507 6.776 21.607 -0.0564 0.7118 -2.1390 +43355TIP3 H240129 5.388 6.849 21.548 -1.9405 -0.8758 -0.4546 +43356TIP3 OH240130 10.462 8.571 20.025 -0.2772 -0.0225 0.2556 +43356TIP3 H140131 10.503 8.556 20.110 -0.1946 -0.5582 0.1249 +43356TIP3 H240132 10.386 8.513 20.025 -0.4129 0.1540 0.0604 +43357TIP3 OH240133 1.679 5.082 0.953 0.9058 0.5509 0.4594 +43357TIP3 H140134 1.667 5.005 0.898 -0.7808 1.2301 -0.1951 +43357TIP3 H240135 1.599 5.086 1.006 0.3804 2.4898 -0.3940 +43358TIP3 OH240136 7.079 11.314 1.101 0.1607 -0.6457 0.1416 +43358TIP3 H140137 7.079 11.359 1.185 2.4471 0.5365 -0.4038 +43358TIP3 H240138 7.069 11.384 1.036 -1.2895 -1.5016 -0.6143 +43359TIP3 OH240139 7.958 3.145 1.356 0.1028 -0.0559 0.0078 +43359TIP3 H140140 7.888 3.079 1.359 0.0188 0.0531 0.4862 +43359TIP3 H240141 8.006 3.133 1.438 2.0116 -1.6040 -1.2515 +43360TIP3 OH240142 3.629 4.508 3.362 0.0797 0.1273 -0.0211 +43360TIP3 H140143 3.574 4.526 3.286 -1.2225 1.1323 1.1001 +43360TIP3 H240144 3.618 4.585 3.418 -1.0564 -1.6487 2.3634 +43361TIP3 OH240145 1.041 8.753 1.731 -0.3711 0.5462 0.2617 +43361TIP3 H140146 1.123 8.759 1.683 -1.4954 0.0682 -1.8318 +43361TIP3 H240147 1.067 8.754 1.823 2.2613 -2.3897 -0.2742 +43362TIP3 OH240148 2.666 8.573 20.056 0.2795 -0.0019 0.4146 +43362TIP3 H140149 2.577 8.564 20.021 0.1784 -0.2255 0.7199 +43362TIP3 H240150 2.658 8.547 20.148 1.2309 -2.9660 -0.2344 +43363TIP3 OH240151 9.792 0.650 20.022 -0.4721 -0.0929 -0.2660 +43363TIP3 H140152 9.828 0.697 19.946 -0.0403 0.5366 0.3214 +43363TIP3 H240153 9.756 0.570 19.985 -1.1189 0.6366 -1.2796 +43364TIP3 OH240154 10.907 5.176 21.126 0.4629 -0.4112 0.2191 +43364TIP3 H140155 10.860 5.181 21.043 0.5948 1.4540 0.2126 +43364TIP3 H240156 10.838 5.178 21.193 0.4530 1.3476 0.1901 +43365TIP3 OH240157 5.017 5.687 20.366 -0.1142 -0.1039 -0.3563 +43365TIP3 H140158 5.058 5.666 20.282 1.6221 -0.4106 0.5063 +43365TIP3 H240159 4.930 5.719 20.343 0.9330 1.5959 -2.4211 +43366TIP3 OH240160 3.919 9.534 3.169 0.0788 -0.8254 -0.2414 +43366TIP3 H140161 3.912 9.502 3.259 -0.5811 -0.3133 -0.1022 +43366TIP3 H240162 3.862 9.476 3.119 2.9474 -3.2820 -0.9794 +43367TIP3 OH240163 11.490 8.010 18.946 0.5264 -0.2900 0.3112 +43367TIP3 H140164 11.552 8.043 19.010 0.9957 -0.3681 -0.0982 +43367TIP3 H240165 11.498 7.915 18.952 -0.7693 -0.3647 1.4338 +43368TIP3 OH240166 1.009 11.495 0.870 -0.0137 0.2235 -0.1340 +43368TIP3 H140167 0.950 11.555 0.916 -1.3513 -1.6735 0.7553 +43368TIP3 H240168 1.038 11.435 0.938 -0.3270 -1.3487 -1.3475 +43369TIP3 OH240169 2.004 6.202 21.483 0.2517 0.6740 0.2389 +43369TIP3 H140170 2.002 6.115 21.444 0.8171 0.5464 0.4869 +43369TIP3 H240171 1.970 6.188 21.572 -0.5419 0.8735 -0.0229 +43370TIP3 OH240172 6.749 3.603 21.577 0.4036 -0.4269 0.0802 +43370TIP3 H140173 6.714 3.626 21.663 -0.1068 -0.8433 -0.0070 +43370TIP3 H240174 6.697 3.656 21.515 -0.6642 -1.6542 -0.1091 +43371TIP3 OH240175 0.765 1.697 19.353 0.4470 -0.1116 0.1343 +43371TIP3 H140176 0.695 1.631 19.349 1.8634 -1.7398 0.8694 +43371TIP3 H240177 0.724 1.771 19.397 -1.3586 -0.2483 -1.1719 +43372TIP3 OH240178 9.859 7.104 1.772 -0.2521 0.3080 -0.3755 +43372TIP3 H140179 9.884 7.153 1.694 0.4377 1.3302 0.4611 +43372TIP3 H240180 9.866 7.012 1.746 0.3196 0.6316 -1.4130 +43373TIP3 OH240181 0.164 3.744 19.473 0.0493 -0.5066 0.1246 +43373TIP3 H140182 0.077 3.761 19.435 0.4770 0.4230 -0.4846 +43373TIP3 H240183 0.185 3.655 19.446 -0.1943 -0.3045 -0.7742 +43374TIP3 OH240184 4.569 9.888 18.532 0.4359 1.1333 0.2760 +43374TIP3 H140185 4.501 9.842 18.580 -1.2272 2.1620 -0.9740 +43374TIP3 H240186 4.646 9.832 18.540 -1.2018 -1.3760 -0.3376 +43375TIP3 OH240187 10.454 4.265 0.281 -0.2820 0.0474 0.1495 +43375TIP3 H140188 10.449 4.244 0.188 -2.1317 2.9702 -0.5582 +43375TIP3 H240189 10.534 4.317 0.290 -0.5397 0.4736 0.0033 +43376TIP3 OH240190 1.975 9.354 22.403 -0.3001 -0.6002 0.6561 +43376TIP3 H140191 1.907 9.291 22.381 -0.7846 0.3798 -0.7528 +43376TIP3 H240192 1.986 9.345 22.498 -4.0805 0.8085 1.3913 +43377TIP3 OH240193 6.482 7.041 2.308 0.2801 0.0808 -0.7250 +43377TIP3 H140194 6.388 7.054 2.315 0.0036 -0.9155 -2.1157 +43377TIP3 H240195 6.519 7.130 2.307 -0.7748 0.5309 -1.5389 +43378TIP3 OH240196 1.802 8.795 0.497 0.4330 0.0348 -0.1382 +43378TIP3 H140197 1.839 8.779 0.411 0.8374 2.4464 -0.4862 +43378TIP3 H240198 1.711 8.819 0.480 -0.0070 -1.2201 0.3053 +43379TIP3 OH240199 0.279 9.585 0.033 0.0957 0.5535 0.1804 +43379TIP3 H140200 0.230 9.635 -0.032 0.4861 0.2503 -0.3594 +43379TIP3 H240201 0.213 9.555 0.095 -0.4699 -0.1815 -0.7415 +43380TIP3 OH240202 3.377 9.557 1.592 -0.0016 0.3833 0.5502 +43380TIP3 H140203 3.356 9.474 1.635 1.2003 0.5372 1.4985 +43380TIP3 H240204 3.324 9.622 1.639 -2.9797 -0.0711 -1.8678 +43381TIP3 OH240205 1.660 11.537 20.634 0.1069 -0.2826 -0.4236 +43381TIP3 H140206 1.598 11.608 20.651 0.4773 0.1282 -0.7638 +43381TIP3 H240207 1.731 11.579 20.585 0.4677 -0.8280 -0.3706 +43382TIP3 OH240208 7.351 4.399 3.549 0.3359 -0.2069 -0.4081 +43382TIP3 H140209 7.383 4.439 3.469 1.5566 0.5774 0.4402 +43382TIP3 H240210 7.262 4.434 3.559 1.0276 1.6121 -0.1859 +43383TIP3 OH240211 4.179 0.799 0.964 0.2199 0.1630 -0.0683 +43383TIP3 H140212 4.097 0.770 0.924 0.3603 -0.0228 -0.2248 +43383TIP3 H240213 4.155 0.825 1.053 -0.1674 0.9545 -0.3934 +43384TIP3 OH240214 7.203 2.333 20.131 -0.2067 -0.4182 -0.0149 +43384TIP3 H140215 7.258 2.315 20.207 -1.3445 1.1554 1.2598 +43384TIP3 H240216 7.123 2.282 20.147 -0.3937 -0.1931 -0.2211 +43385TIP3 OH240217 1.998 7.455 3.441 -0.0573 0.4082 0.2218 +43385TIP3 H140218 1.976 7.508 3.518 -0.8634 -0.4194 0.5716 +43385TIP3 H240219 1.923 7.396 3.429 0.6379 -0.3807 -0.4015 +43386TIP3 OH240220 3.814 3.415 18.733 0.5307 -0.1837 -0.5254 +43386TIP3 H140221 3.722 3.437 18.743 0.3310 -0.9430 -0.6223 +43386TIP3 H240222 3.856 3.448 18.813 0.3461 0.9916 -0.8929 +43387TIP3 OH240223 7.989 11.236 19.796 0.2580 0.0978 0.0632 +43387TIP3 H140224 7.928 11.308 19.812 -0.4435 -0.6995 1.1603 +43387TIP3 H240225 7.936 11.171 19.749 -0.4451 -1.4797 2.8054 +43388TIP3 OH240226 11.148 8.087 2.050 0.3274 0.0730 0.3032 +43388TIP3 H140227 11.208 8.101 2.123 1.1690 -1.8077 0.0286 +43388TIP3 H240228 11.203 8.054 1.979 -0.5406 1.4561 -1.0832 +43389TIP3 OH240229 8.257 4.321 22.531 -0.5485 -0.1465 0.0506 +43389TIP3 H140230 8.233 4.235 22.567 -0.4399 -0.6705 -1.0814 +43389TIP3 H240231 8.261 4.307 22.437 -0.5318 1.1193 -0.1525 +43390TIP3 OH240232 6.887 7.476 21.796 -0.2327 -0.3768 0.1304 +43390TIP3 H140233 6.913 7.470 21.704 0.9647 0.7601 0.3640 +43390TIP3 H240234 6.859 7.388 21.818 1.1780 -1.1254 -0.8453 +43391TIP3 OH240235 8.408 1.796 21.324 -0.2470 -0.0413 -0.3040 +43391TIP3 H140236 8.392 1.726 21.260 -0.0595 0.8053 -1.3181 +43391TIP3 H240237 8.469 1.855 21.279 2.3495 -0.9537 1.7906 +43392TIP3 OH240238 7.705 2.682 22.033 0.2897 -0.5170 -0.2435 +43392TIP3 H140239 7.678 2.771 22.012 -0.6902 -0.0889 2.4114 +43392TIP3 H240240 7.632 2.646 22.084 2.1592 -1.4735 1.9618 +43393TIP3 OH240241 9.426 2.076 1.360 -0.5019 -0.2528 0.6651 +43393TIP3 H140242 9.387 2.150 1.313 -1.4290 -0.6390 0.8008 +43393TIP3 H240243 9.507 2.057 1.312 -1.6439 -0.9406 -1.1054 +43394TIP3 OH240244 10.174 11.140 21.694 0.1342 0.3734 0.5316 +43394TIP3 H140245 10.105 11.144 21.628 -0.7524 -1.0390 1.3325 +43394TIP3 H240246 10.134 11.095 21.768 2.2287 -1.5823 0.5799 +43395TIP3 OH240247 3.460 9.140 2.875 -0.7277 -0.0565 -0.3091 +43395TIP3 H140248 3.480 9.223 2.830 -0.2901 -0.4398 -0.8491 +43395TIP3 H240249 3.380 9.157 2.923 -0.9439 0.5281 -0.8566 +43396TIP3 OH240250 4.889 4.918 2.266 1.5649 -0.3746 0.6843 +43396TIP3 H140251 4.871 4.852 2.199 2.0442 -0.4274 0.6021 +43396TIP3 H240252 4.864 5.001 2.226 -0.6909 -0.6395 1.3955 +43397TIP3 OH240253 9.209 10.702 2.264 -0.0094 0.0127 -0.9522 +43397TIP3 H140254 9.294 10.725 2.228 0.5876 -1.2395 -0.3963 +43397TIP3 H240255 9.225 10.684 2.356 -0.8085 -0.5603 -0.9112 +43398TIP3 OH240256 4.020 6.817 1.365 -0.5136 -0.5098 -0.3354 +43398TIP3 H140257 4.028 6.785 1.275 1.7447 0.6527 -0.6190 +43398TIP3 H240258 4.081 6.764 1.416 -2.1634 -1.5236 0.6774 +43399TIP3 OH240259 0.552 2.699 21.443 0.0564 0.2019 1.0168 +43399TIP3 H140260 0.516 2.785 21.467 2.4178 1.2716 1.1082 +43399TIP3 H240261 0.497 2.636 21.489 -1.6831 1.6478 1.0460 +43400TIP3 OH240262 10.609 8.710 19.285 -0.7213 -0.2744 0.8778 +43400TIP3 H140263 10.599 8.689 19.378 -0.7338 -2.4100 0.4550 +43400TIP3 H240264 10.685 8.659 19.258 -0.6916 0.3642 -0.2794 +43401TIP3 OH240265 2.689 8.402 20.645 0.2471 0.1931 -0.1585 +43401TIP3 H140266 2.771 8.356 20.663 -0.3278 -0.7462 0.1334 +43401TIP3 H240267 2.703 8.490 20.679 0.8748 -0.1771 0.5620 +43402TIP3 OH240268 1.860 3.520 1.251 -0.4949 -0.0196 0.7476 +43402TIP3 H140269 1.900 3.569 1.180 -1.6721 -0.1120 -0.0208 +43402TIP3 H240270 1.817 3.446 1.207 -0.7398 -0.4096 1.6207 +43403TIP3 OH240271 6.729 3.191 19.977 0.5792 -0.0482 -0.2000 +43403TIP3 H140272 6.661 3.234 20.029 0.3727 -1.2890 0.5970 +43403TIP3 H240273 6.771 3.131 20.038 -0.5041 -2.4884 -1.7002 +43404TIP3 OH240274 9.123 7.597 0.644 -0.5126 -0.1912 -0.1532 +43404TIP3 H140275 9.193 7.633 0.591 -0.3012 1.7532 1.3294 +43404TIP3 H240276 9.168 7.538 0.706 0.0727 1.9430 1.5694 +43405TIP3 OH240277 5.241 4.459 0.881 0.1524 0.0295 0.2554 +43405TIP3 H140278 5.194 4.539 0.905 0.2389 -0.3234 1.6721 +43405TIP3 H240279 5.296 4.485 0.807 -0.3619 1.0897 0.2293 +43406TIP3 OH240280 9.843 1.450 2.117 -0.0249 -0.0902 0.1159 +43406TIP3 H140281 9.916 1.440 2.178 0.8509 -0.7684 -1.0183 +43406TIP3 H240282 9.881 1.493 2.041 -0.9168 -0.0508 -0.3148 +43407TIP3 OH240283 0.939 10.068 1.798 0.2065 -0.9562 -0.6205 +43407TIP3 H140284 0.887 9.990 1.817 0.3477 -1.1443 -0.9916 +43407TIP3 H240285 0.950 10.067 1.703 -1.3328 0.4942 -0.8638 +43408TIP3 OH240286 0.498 2.555 20.644 -0.2302 0.1371 -0.0873 +43408TIP3 H140287 0.539 2.469 20.636 -0.4359 -0.0507 0.8259 +43408TIP3 H240288 0.570 2.613 20.668 0.4249 0.7346 -3.0775 +43409TIP3 OH240289 8.034 8.315 19.434 -0.1563 0.3749 0.4456 +43409TIP3 H140290 7.996 8.338 19.349 0.3259 -0.7317 -0.0941 +43409TIP3 H240291 7.969 8.344 19.498 -1.0127 0.2791 -0.3503 +43410TIP3 OH240292 9.119 3.834 18.921 -0.0902 0.5819 0.2129 +43410TIP3 H140293 9.045 3.889 18.948 0.7293 1.7335 0.1841 +43410TIP3 H240294 9.085 3.781 18.849 -1.3483 -0.0970 1.2621 +43411TIP3 OH240295 3.395 7.566 0.572 0.0975 0.1491 0.1588 +43411TIP3 H140296 3.401 7.624 0.496 1.8126 0.8331 0.7544 +43411TIP3 H240297 3.309 7.586 0.611 -1.3359 -1.0595 -2.1759 +43412TIP3 OH240298 4.360 4.668 0.744 0.5022 0.2698 0.3250 +43412TIP3 H140299 4.455 4.667 0.748 0.5060 -2.0697 1.8367 +43412TIP3 H240300 4.339 4.670 0.650 2.0186 0.9266 -0.0149 +43413TIP3 OH240301 1.283 11.501 19.897 0.0810 -0.1759 0.5679 +43413TIP3 H140302 1.224 11.535 19.830 1.4367 -0.2378 -0.6910 +43413TIP3 H240303 1.233 11.508 19.978 -1.7887 -0.5691 -0.4994 +43414TIP3 OH240304 2.948 6.794 0.883 0.0651 -0.1597 -0.3176 +43414TIP3 H140305 2.904 6.875 0.857 -1.0915 -0.2390 1.2050 +43414TIP3 H240306 2.932 6.787 0.977 1.8556 -1.1455 -0.0240 +43415TIP3 OH240307 6.931 2.328 1.122 0.1972 -0.6145 0.0691 +43415TIP3 H140308 6.938 2.417 1.156 -0.0959 -0.3310 -0.5879 +43415TIP3 H240309 6.981 2.275 1.183 -1.5590 -0.3823 1.8048 +43416TIP3 OH240310 6.758 6.246 21.330 -0.0120 0.0954 -0.2037 +43416TIP3 H140311 6.773 6.234 21.237 -0.5157 -1.4886 -0.1128 +43416TIP3 H240312 6.680 6.301 21.335 0.0281 0.2032 -0.7082 +43417TIP3 OH240313 3.466 10.312 1.928 -0.0533 0.4636 0.5535 +43417TIP3 H140314 3.374 10.325 1.949 -0.4625 -1.8753 0.4947 +43417TIP3 H240315 3.466 10.273 1.841 0.7144 -2.2597 1.6692 +43418TIP3 OH240316 6.151 7.831 19.564 0.1684 0.0754 -0.2304 +43418TIP3 H140317 6.083 7.786 19.614 0.1130 -0.3016 -0.6378 +43418TIP3 H240318 6.197 7.761 19.519 0.4968 0.3767 -0.3636 +43419TIP3 OH240319 1.323 8.646 19.411 -0.3398 0.1295 0.1890 +43419TIP3 H140320 1.274 8.583 19.358 0.8193 0.4685 -1.3857 +43419TIP3 H240321 1.372 8.697 19.346 1.8039 0.0232 1.6281 +43420TIP3 OH240322 7.165 8.784 20.331 -0.3141 0.1524 0.5142 +43420TIP3 H140323 7.162 8.699 20.373 2.1095 0.3805 1.2897 +43420TIP3 H240324 7.087 8.830 20.363 -0.1857 -0.7959 2.2757 +43421TIP3 OH240325 9.327 1.300 22.301 0.8694 -0.0263 -0.3294 +43421TIP3 H140326 9.341 1.283 22.208 1.3608 3.7557 -1.0889 +43421TIP3 H240327 9.380 1.234 22.346 0.9706 -1.6644 -2.6840 +43422TIP3 OH240328 9.205 1.182 19.909 -0.9109 -0.4652 -0.0296 +43422TIP3 H140329 9.242 1.158 19.824 -0.3483 -0.0226 0.0808 +43422TIP3 H240330 9.112 1.198 19.891 -0.7633 -0.2116 -0.5918 +43423TIP3 OH240331 0.964 0.449 1.030 0.3775 0.0758 0.0843 +43423TIP3 H140332 0.916 0.425 0.950 -1.6729 0.8127 1.0410 +43423TIP3 H240333 0.962 0.370 1.084 -2.1735 0.8224 1.2201 +43424TIP3 OH240334 7.731 5.843 18.706 0.3038 0.0219 -0.3982 +43424TIP3 H140335 7.779 5.775 18.754 -1.2037 -0.2445 0.7905 +43424TIP3 H240336 7.639 5.821 18.719 -0.2070 1.8561 -0.6545 +43425TIP3 OH240337 11.403 11.257 20.797 -0.4001 -0.4609 -0.1059 +43425TIP3 H140338 11.442 11.171 20.806 0.1953 -0.2670 -0.7789 +43425TIP3 H240339 11.455 11.301 20.730 -1.6030 -0.1031 -0.8527 +43426TIP3 OH240340 8.053 8.590 1.038 0.4284 0.0211 0.2379 +43426TIP3 H140341 7.986 8.597 0.970 0.7701 0.3845 -0.0664 +43426TIP3 H240342 8.005 8.565 1.117 -0.2449 1.5547 0.3405 +43427TIP3 OH240343 2.909 8.869 20.869 -0.5816 -0.5064 0.0619 +43427TIP3 H140344 2.924 8.779 20.899 -0.9588 -1.5141 -2.4719 +43427TIP3 H240345 2.824 8.892 20.904 -0.7124 -1.3408 0.3195 +43428TIP3 OH240346 8.662 7.942 3.226 0.0230 -0.5169 0.6248 +43428TIP3 H140347 8.584 7.902 3.265 -1.1830 1.4989 0.4328 +43428TIP3 H240348 8.631 7.979 3.144 1.4609 -0.6201 0.0222 +43429TIP3 OH240349 2.662 4.454 22.028 -0.8385 0.1457 -0.2521 +43429TIP3 H140350 2.701 4.538 22.005 -0.7702 0.1905 0.0224 +43429TIP3 H240351 2.575 4.455 21.987 -0.9710 0.4886 0.0283 +43430TIP3 OH240352 8.613 9.687 19.576 -0.4676 -0.3928 -0.1516 +43430TIP3 H140353 8.646 9.723 19.494 -1.1359 -2.9893 -1.6657 +43430TIP3 H240354 8.524 9.659 19.556 -1.9672 1.9555 2.4878 +43431TIP3 OH240355 6.997 9.262 2.808 -0.4215 0.3850 -0.5466 +43431TIP3 H140356 7.087 9.272 2.840 0.1220 1.6173 -2.2903 +43431TIP3 H240357 7.006 9.217 2.724 -1.3077 1.4997 -1.2747 +43432TIP3 OH240358 2.925 3.164 3.518 -0.4274 0.3496 -0.6821 +43432TIP3 H140359 2.981 3.088 3.534 -0.1256 0.6142 -0.4820 +43432TIP3 H240360 2.847 3.127 3.477 -0.8304 -0.2247 0.5679 +43433TIP3 OH240361 3.773 8.926 21.975 0.5297 -0.3905 -0.4775 +43433TIP3 H140362 3.868 8.939 21.969 0.4836 0.5345 0.4491 +43433TIP3 H240363 3.742 9.001 22.026 -0.7652 -0.4456 -1.1535 +43434TIP3 OH240364 5.259 11.284 3.089 -0.5694 0.0243 0.7169 +43434TIP3 H140365 5.267 11.249 3.000 -1.7199 -0.9402 0.9778 +43434TIP3 H240366 5.172 11.324 3.091 -0.6597 -0.2118 1.4968 +43435TIP3 OH240367 5.546 3.218 2.791 0.6725 0.2033 -0.0094 +43435TIP3 H140368 5.630 3.263 2.782 0.9349 -0.0617 0.9830 +43435TIP3 H240369 5.524 3.226 2.884 -1.7676 2.6630 -0.6688 +43436TIP3 OH240370 5.783 2.202 3.135 0.6124 -0.0500 0.3861 +43436TIP3 H140371 5.743 2.149 3.204 1.0067 1.4097 1.7812 +43436TIP3 H240372 5.829 2.139 3.080 -0.6296 -1.3718 0.7956 +43437TIP3 OH240373 8.287 5.443 3.935 0.6471 0.3749 -0.4524 +43437TIP3 H140374 8.345 5.384 3.887 -0.7754 0.7866 -2.8616 +43437TIP3 H240375 8.199 5.418 3.905 -0.1228 2.3696 0.0089 +43438TIP3 OH240376 6.078 3.211 19.039 -0.2860 0.5557 -0.3960 +43438TIP3 H140377 6.152 3.269 19.024 0.0808 -0.0693 -1.0584 +43438TIP3 H240378 6.104 3.158 19.114 0.2849 -0.1934 -1.1015 +43439TIP3 OH240379 7.777 0.409 20.682 0.4817 0.2509 0.2822 +43439TIP3 H140380 7.862 0.435 20.719 2.1682 -1.1820 -2.2466 +43439TIP3 H240381 7.758 0.477 20.617 -1.0730 1.2878 1.7396 +43440TIP3 OH240382 6.973 10.698 18.439 0.1342 -0.0695 -0.5515 +43440TIP3 H140383 6.889 10.657 18.457 -0.1215 1.2011 1.4348 +43440TIP3 H240384 7.035 10.650 18.494 -0.0189 1.4983 1.0904 +43441TIP3 OH240385 10.747 10.293 3.025 0.0648 -0.2040 0.4237 +43441TIP3 H140386 10.781 10.341 3.100 -0.2903 0.8586 -0.0787 +43441TIP3 H240387 10.672 10.345 2.995 0.2153 -0.5915 -0.6704 +43442TIP3 OH240388 4.550 1.563 19.985 -0.5559 0.6215 0.3546 +43442TIP3 H140389 4.500 1.552 19.904 -0.9654 0.5068 0.6169 +43442TIP3 H240390 4.486 1.545 20.055 -0.1472 0.4787 0.6970 +43443TIP3 OH240391 4.456 2.967 20.746 0.0235 0.1831 0.5986 +43443TIP3 H140392 4.492 2.895 20.798 0.1612 1.7973 2.9143 +43443TIP3 H240393 4.533 3.005 20.702 0.3259 0.3426 1.2546 +43444TIP3 OH240394 10.349 0.429 1.477 0.1286 -0.2073 -0.0020 +43444TIP3 H140395 10.359 0.524 1.486 4.7870 -0.5787 0.9592 +43444TIP3 H240396 10.369 0.411 1.385 -0.7540 -0.3080 -0.1846 +43445TIP3 OH240397 0.745 8.380 3.712 0.0491 0.6624 0.4069 +43445TIP3 H140398 0.682 8.409 3.778 1.8031 1.5451 1.7844 +43445TIP3 H240399 0.750 8.285 3.724 -0.7656 0.6227 0.4887 +43446TIP3 OH240400 2.748 8.463 22.336 -0.8666 -0.4171 0.0520 +43446TIP3 H140401 2.718 8.378 22.304 -0.2656 -0.7996 0.4977 +43446TIP3 H240402 2.843 8.455 22.342 -0.6840 0.6433 -0.9340 +43447TIP3 OH240403 7.750 4.640 22.336 -0.0109 0.0829 0.9537 +43447TIP3 H140404 7.800 4.579 22.391 1.1326 -1.6924 -1.8183 +43447TIP3 H240405 7.698 4.582 22.280 -0.2579 1.7510 -0.5924 +43448TIP3 OH240406 9.161 10.815 21.519 -0.2364 -0.0013 0.1549 +43448TIP3 H140407 9.170 10.895 21.572 0.7794 -0.3256 0.4933 +43448TIP3 H240408 9.103 10.841 21.447 0.8663 1.3213 -0.2987 +43449TIP3 OH240409 5.254 6.667 19.194 0.0009 -0.1090 -0.4878 +43449TIP3 H140410 5.346 6.693 19.203 -0.0754 0.4704 -1.2284 +43449TIP3 H240411 5.205 6.747 19.215 -0.2892 -0.0883 -1.2163 +43450TIP3 OH240412 6.899 3.215 21.292 -0.1018 -0.1417 -0.5800 +43450TIP3 H140413 6.876 3.287 21.235 1.3263 0.4768 -0.4199 +43450TIP3 H240414 6.945 3.256 21.365 -1.1531 -1.0028 0.6141 +43451TIP3 OH240415 6.961 1.677 1.407 0.3762 -0.1116 0.2523 +43451TIP3 H140416 6.869 1.650 1.413 0.5623 -0.9448 -0.4356 +43451TIP3 H240417 7.009 1.610 1.457 0.8116 -0.9553 -1.2198 +43452TIP3 OH240418 6.854 1.578 21.498 0.1209 -0.4035 0.1457 +43452TIP3 H140419 6.795 1.651 21.514 0.1866 -0.0006 -1.2736 +43452TIP3 H240420 6.812 1.503 21.539 -0.7497 0.1151 0.2208 +43453TIP3 OH240421 5.049 3.288 21.465 0.1281 -0.0566 -0.6126 +43453TIP3 H140422 5.059 3.209 21.518 -0.0946 0.7514 0.6821 +43453TIP3 H240423 4.955 3.295 21.451 -0.1981 1.4486 1.7125 +43454TIP3 OH240424 9.148 4.568 1.341 0.0538 -0.0094 -1.0043 +43454TIP3 H140425 9.213 4.596 1.277 0.9834 -0.9726 -0.5063 +43454TIP3 H240426 9.199 4.528 1.411 -0.9158 1.3997 0.5670 +43455TIP3 OH240427 7.569 0.779 0.544 -0.1751 -0.5309 0.2965 +43455TIP3 H140428 7.627 0.717 0.499 -0.1813 -0.5101 0.2597 +43455TIP3 H240429 7.627 0.825 0.605 0.3756 1.1739 -1.3983 +43456TIP3 OH240430 1.704 11.356 0.772 0.1486 0.1963 0.0295 +43456TIP3 H140431 1.639 11.405 0.722 -0.2907 0.3930 0.7896 +43456TIP3 H240432 1.774 11.418 0.789 0.1893 0.1949 -0.1301 +43457TIP3 OH240433 11.201 3.904 1.128 -0.7065 0.8143 0.0947 +43457TIP3 H140434 11.276 3.883 1.073 -0.7149 0.1321 0.3422 +43457TIP3 H240435 11.175 3.992 1.101 -0.4389 0.6542 -0.6837 +43458TIP3 OH240436 6.527 7.531 2.585 0.5254 0.0994 0.5446 +43458TIP3 H140437 6.473 7.470 2.535 0.6922 0.2059 0.2320 +43458TIP3 H240438 6.586 7.474 2.635 1.7969 -0.0006 -0.9833 +43459TIP3 OH240439 2.326 6.725 1.301 0.2829 -0.6305 0.2570 +43459TIP3 H140440 2.252 6.756 1.249 0.5476 0.1627 0.3404 +43459TIP3 H240441 2.386 6.687 1.237 0.9119 0.9370 -0.1192 +43460TIP3 OH240442 11.254 9.514 18.973 -0.7206 -0.8851 -0.5438 +43460TIP3 H140443 11.168 9.521 19.013 -0.5511 2.8361 -0.4834 +43460TIP3 H240444 11.237 9.478 18.885 -2.8631 2.4113 -1.6439 +43461TIP3 OH240445 9.742 2.577 20.323 0.5318 -0.0768 -0.5056 +43461TIP3 H140446 9.723 2.669 20.342 -1.2833 0.0844 -2.6437 +43461TIP3 H240447 9.736 2.532 20.407 1.3681 1.7281 0.5620 +43462TIP3 OH240448 3.260 5.410 20.330 -0.3644 -0.7594 -0.1913 +43462TIP3 H140449 3.332 5.469 20.353 -0.6094 -0.3943 -0.3356 +43462TIP3 H240450 3.270 5.395 20.236 -0.5309 -0.6230 -0.2332 +43463TIP3 OH240451 11.521 6.807 19.275 0.1756 -0.1017 0.2698 +43463TIP3 H140452 11.475 6.850 19.203 1.6667 -0.1442 -0.7588 +43463TIP3 H240453 11.603 6.855 19.283 0.7942 -1.1899 0.7613 +43464TIP3 OH240454 3.790 5.547 21.920 -0.0811 0.1570 0.2949 +43464TIP3 H140455 3.713 5.600 21.940 -0.5212 0.2617 -1.4569 +43464TIP3 H240456 3.864 5.608 21.924 -0.4305 0.6505 -0.4911 +43465TIP3 OH240457 8.725 10.041 0.360 -0.1202 0.1562 0.3146 +43465TIP3 H140458 8.649 10.029 0.303 -0.0074 -0.6214 0.3063 +43465TIP3 H240459 8.791 9.982 0.322 0.1609 0.1016 0.8863 +43466TIP3 OH240460 3.633 10.170 21.910 0.2856 -0.2716 0.6682 +43466TIP3 H140461 3.543 10.158 21.941 0.2444 0.3467 0.7908 +43466TIP3 H240462 3.672 10.229 21.974 0.4440 0.3681 -0.0172 +43467TIP3 OH240463 7.310 4.504 22.049 0.4990 0.6941 0.1380 +43467TIP3 H140464 7.226 4.510 22.095 -0.1489 -1.3587 -0.6532 +43467TIP3 H240465 7.293 4.444 21.977 2.1717 1.7659 -1.2168 +43468TIP3 OH240466 0.455 5.746 0.010 0.3085 -0.4982 -0.0163 +43468TIP3 H140467 0.375 5.728 0.059 0.0010 -0.3920 -0.4736 +43468TIP3 H240468 0.525 5.706 0.062 -0.3112 -2.8316 -0.8483 +43469TIP3 OH240469 3.695 5.834 1.941 -0.7265 0.2561 0.1647 +43469TIP3 H140470 3.617 5.888 1.932 -1.6724 -1.3846 -2.6539 +43469TIP3 H240471 3.686 5.766 1.874 1.7966 -1.6707 1.5832 +43470TIP3 OH240472 6.413 7.152 20.119 0.2476 0.0886 -0.4313 +43470TIP3 H140473 6.361 7.133 20.196 0.0982 0.2033 -0.5021 +43470TIP3 H240474 6.358 7.125 20.045 0.0461 0.7566 -0.5300 +43471TIP3 OH240475 7.629 4.007 1.432 0.3690 -0.0745 -0.0154 +43471TIP3 H140476 7.543 4.034 1.397 0.5881 0.4370 -0.1713 +43471TIP3 H240477 7.625 3.911 1.434 0.0617 -0.0830 -0.7113 +43472TIP3 OH240478 9.206 2.822 21.453 0.1914 -0.4385 -0.4339 +43472TIP3 H140479 9.282 2.813 21.396 -0.8341 1.3663 -2.2150 +43472TIP3 H240480 9.131 2.819 21.393 -0.9961 0.5062 0.9364 +43473TIP3 OH240481 10.611 1.552 3.587 0.1958 -0.6192 0.0399 +43473TIP3 H140482 10.524 1.590 3.593 -0.1338 -1.2653 -0.4651 +43473TIP3 H240483 10.671 1.626 3.593 -0.4469 0.1217 -1.9073 +43474TIP3 OH240484 5.063 3.229 0.506 -0.2023 -0.1307 0.1002 +43474TIP3 H140485 5.066 3.157 0.569 2.1289 -1.6305 -1.5663 +43474TIP3 H240486 5.020 3.191 0.429 -0.8291 0.9208 -0.0851 +43475TIP3 OH240487 7.409 6.359 1.641 -0.1714 -0.6503 0.0502 +43475TIP3 H140488 7.498 6.335 1.666 0.3342 1.3870 0.3566 +43475TIP3 H240489 7.358 6.349 1.721 -0.2176 -1.6919 -0.0933 +43476TIP3 OH240490 6.718 8.615 0.644 0.0749 0.0114 0.5359 +43476TIP3 H140491 6.630 8.611 0.608 -0.5919 -0.5078 2.1638 +43476TIP3 H240492 6.764 8.540 0.605 -0.2401 0.1718 -0.1600 +43477TIP3 OH240493 5.835 0.266 21.695 -0.0394 0.0321 -0.0434 +43477TIP3 H140494 5.765 0.217 21.740 1.1292 -1.2847 0.3881 +43477TIP3 H240495 5.912 0.252 21.749 0.4286 2.0902 -0.1130 +43478TIP3 OH240496 1.569 1.325 22.069 0.4254 0.5473 0.1077 +43478TIP3 H140497 1.576 1.419 22.085 0.8621 0.8472 -1.6743 +43478TIP3 H240498 1.522 1.292 22.145 2.3015 1.8304 1.9698 +43479TIP3 OH240499 11.547 2.740 3.662 -0.0568 0.0381 -0.4138 +43479TIP3 H140500 11.634 2.767 3.631 0.0737 0.3291 0.1837 +43479TIP3 H240501 11.487 2.801 3.619 0.1735 0.8226 0.3338 +43480TIP3 OH240502 2.133 6.491 2.930 0.0693 0.6313 0.0670 +43480TIP3 H140503 2.220 6.517 2.959 0.1834 -0.8981 1.1924 +43480TIP3 H240504 2.091 6.574 2.905 2.1332 1.3040 -1.4487 +43481TIP3 OH240505 6.820 4.059 1.322 0.1719 0.0058 0.1506 +43481TIP3 H140506 6.765 3.997 1.274 -0.1103 -0.2600 0.8039 +43481TIP3 H240507 6.810 4.142 1.276 -0.4350 -0.1466 0.0083 +43482TIP3 OH240508 2.796 5.866 19.543 -0.9175 -0.2134 0.4415 +43482TIP3 H140509 2.783 5.961 19.541 -1.0776 -0.1655 2.0965 +43482TIP3 H240510 2.711 5.830 19.568 -0.4531 -0.6488 1.4650 +43483TIP3 OH240511 0.131 3.025 1.175 -0.8087 -0.6318 0.3510 +43483TIP3 H140512 0.169 3.003 1.260 0.7527 -2.4724 -0.7491 +43483TIP3 H240513 0.091 2.943 1.145 -1.5478 0.0585 -0.6002 +43484TIP3 OH240514 10.689 7.925 1.593 -0.2754 -0.5376 0.4051 +43484TIP3 H140515 10.770 7.969 1.570 -0.4454 0.0298 0.8635 +43484TIP3 H240516 10.703 7.833 1.570 0.9943 -0.7032 1.7140 +43485TIP3 OH240517 2.347 9.873 21.996 0.5350 0.2131 -0.0297 +43485TIP3 H140518 2.288 9.816 21.946 1.3554 -0.2667 -0.4683 +43485TIP3 H240519 2.421 9.888 21.938 0.7154 1.0648 0.4002 +43486TIP3 OH240520 0.404 4.371 18.643 -0.1830 0.2855 -0.1605 +43486TIP3 H140521 0.487 4.402 18.677 0.0418 0.6521 -1.0164 +43486TIP3 H240522 0.354 4.451 18.624 -0.6876 0.0718 0.2379 +43487TIP3 OH240523 3.689 2.789 21.129 -0.0601 -0.4261 -0.0964 +43487TIP3 H140524 3.718 2.713 21.077 -3.0205 -0.7764 -1.4298 +43487TIP3 H240525 3.609 2.759 21.171 -1.3152 1.9217 -0.6445 +43488TIP3 OH240526 8.443 2.302 4.030 0.4169 -0.4524 0.0651 +43488TIP3 H140527 8.403 2.222 3.996 -2.5430 -0.5743 3.2492 +43488TIP3 H240528 8.510 2.271 4.090 0.8244 -0.4564 -0.3890 +43489TIP3 OH240529 2.093 6.333 21.255 0.4579 -0.1218 -0.1715 +43489TIP3 H140530 2.042 6.297 21.327 -1.2706 0.0483 -1.2477 +43489TIP3 H240531 2.087 6.267 21.186 -1.1360 1.2928 -1.4760 +43490TIP3 OH240532 3.626 8.478 21.669 -0.2481 0.7010 0.1950 +43490TIP3 H140533 3.670 8.563 21.671 -0.4931 0.8645 -0.6932 +43490TIP3 H240534 3.648 8.437 21.752 0.7255 1.2088 0.2009 +43491TIP3 OH240535 5.770 4.918 21.242 0.3553 0.2574 -0.3584 +43491TIP3 H140536 5.771 4.824 21.224 -1.6695 0.1501 -0.1056 +43491TIP3 H240537 5.718 4.956 21.171 0.3148 1.0614 0.0888 +43492TIP3 OH240538 3.109 3.054 19.388 0.0809 0.2512 -0.2304 +43492TIP3 H140539 3.022 3.030 19.421 -0.0909 0.9486 -0.1550 +43492TIP3 H240540 3.109 3.023 19.297 0.1403 -0.6750 0.0770 +43493TIP3 OH240541 1.200 8.457 19.155 -0.0278 -0.1592 -0.3324 +43493TIP3 H140542 1.229 8.367 19.166 -0.2314 -0.2893 -0.8699 +43493TIP3 H240543 1.138 8.455 19.082 -2.4212 -0.1138 1.5818 +43494TIP3 OH240544 3.460 1.826 19.065 -0.5300 -0.4833 -0.4045 +43494TIP3 H140545 3.452 1.745 19.116 0.5047 0.0275 0.5972 +43494TIP3 H240546 3.378 1.830 19.015 -0.7076 -2.0140 -0.2895 +43495TIP3 OH240547 9.638 5.668 21.555 0.3036 -0.5845 -0.3490 +43495TIP3 H140548 9.618 5.653 21.648 -1.4823 1.4320 -0.3379 +43495TIP3 H240549 9.688 5.749 21.555 0.6900 -0.8193 -1.1402 +43496TIP3 OH240550 6.338 4.012 20.672 0.3040 0.5090 0.5581 +43496TIP3 H140551 6.363 3.959 20.748 -1.4333 -0.2087 0.6880 +43496TIP3 H240552 6.311 4.095 20.710 0.3331 0.4813 0.6419 +43497TIP3 OH240553 3.047 8.738 20.115 -0.2404 0.0350 -0.8073 +43497TIP3 H140554 3.009 8.738 20.203 -0.4472 0.5976 -0.8907 +43497TIP3 H240555 3.141 8.727 20.129 -0.1856 0.8440 -0.4666 +43498TIP3 OH240556 3.413 5.130 21.620 0.2549 0.1716 -0.5122 +43498TIP3 H140557 3.452 5.189 21.685 -0.5511 3.4346 -2.7261 +43498TIP3 H240558 3.349 5.079 21.670 -0.8247 3.0128 1.2522 +43499TIP3 OH240559 2.020 2.668 1.422 -0.1074 -0.4694 0.4267 +43499TIP3 H140560 2.031 2.735 1.489 1.7324 -1.1271 0.8538 +43499TIP3 H240561 1.943 2.619 1.449 0.3354 -0.4414 1.8301 +43500TIP3 OH240562 8.794 1.263 18.392 0.0319 0.2732 0.1658 +43500TIP3 H140563 8.866 1.249 18.453 2.0529 -0.6010 -2.2256 +43500TIP3 H240564 8.807 1.353 18.360 0.3282 -0.0056 -0.5271 +43501TIP3 OH240565 8.256 5.584 3.338 -0.0357 -0.2035 -0.0556 +43501TIP3 H140566 8.171 5.609 3.372 -0.7310 -0.4290 -1.5573 +43501TIP3 H240567 8.300 5.668 3.321 -1.1096 0.0134 -2.0117 +43502TIP3 OH240568 1.616 5.402 1.502 -0.3378 -0.1285 -0.8269 +43502TIP3 H140569 1.604 5.307 1.490 2.2616 -0.6397 0.0087 +43502TIP3 H240570 1.619 5.414 1.597 1.0595 0.4861 -0.9218 +43503TIP3 OH240571 7.954 1.815 20.282 0.4856 0.0385 -0.3502 +43503TIP3 H140572 7.988 1.763 20.209 0.5447 1.8115 -1.6835 +43503TIP3 H240573 7.866 1.782 20.297 0.5674 -0.5199 -1.0653 +43504TIP3 OH240574 4.918 11.054 20.115 0.7638 -0.0944 -0.2912 +43504TIP3 H140575 4.907 11.044 20.209 -1.5308 1.1157 -0.3518 +43504TIP3 H240576 4.974 11.131 20.105 2.1582 -1.0294 0.0476 +43505TIP3 OH240577 0.778 11.590 1.960 0.0062 -0.3952 -0.1596 +43505TIP3 H140578 0.751 11.535 2.034 -1.2383 0.1827 -0.1595 +43505TIP3 H240579 0.776 11.531 1.884 0.0510 -0.6921 0.0671 +43506TIP3 OH240580 6.170 1.890 21.955 -0.0405 -0.4814 -0.1934 +43506TIP3 H140581 6.228 1.820 21.985 -1.1978 -1.0901 0.7203 +43506TIP3 H240582 6.152 1.869 21.864 1.4160 -0.0905 -0.6000 +43507TIP3 OH240583 0.707 0.009 0.890 0.4451 0.2243 0.0586 +43507TIP3 H140584 0.620 0.046 0.905 0.8452 0.7729 1.1383 +43507TIP3 H240585 0.722 0.020 0.796 -0.4755 0.5171 -0.0624 +43508TIP3 OH240586 2.822 2.695 1.662 -0.2768 0.0509 0.0558 +43508TIP3 H140587 2.808 2.758 1.592 1.7778 0.2534 -0.2196 +43508TIP3 H240588 2.890 2.637 1.629 -2.0644 -2.3414 0.3243 +43509TIP3 OH240589 4.385 1.491 18.406 -0.3097 -0.2837 -0.0942 +43509TIP3 H140590 4.322 1.432 18.448 -1.1501 -0.3912 -1.4832 +43509TIP3 H240591 4.334 1.541 18.343 0.9422 -0.2356 -1.1148 +43510TIP3 OH240592 10.556 1.673 0.546 0.1818 0.6895 -0.3308 +43510TIP3 H140593 10.583 1.623 0.623 1.7239 4.3216 1.7002 +43510TIP3 H240594 10.612 1.640 0.475 1.2774 -0.3026 0.9494 +43511TIP3 OH240595 7.808 6.593 0.227 0.6178 -0.6032 -0.0789 +43511TIP3 H140596 7.876 6.531 0.255 1.3269 0.3274 0.3159 +43511TIP3 H240597 7.768 6.552 0.150 2.6986 -0.4753 -1.3133 +43512TIP3 OH240598 10.739 8.302 0.511 -0.0589 -0.5537 0.6742 +43512TIP3 H140599 10.696 8.352 0.581 0.8765 -1.1240 1.6985 +43512TIP3 H240600 10.787 8.233 0.558 -0.0217 -1.4158 -0.6001 +43513TIP3 OH240601 5.825 9.954 22.200 0.0597 -0.1575 0.0037 +43513TIP3 H140602 5.763 10.000 22.257 2.6627 1.8110 1.5356 +43513TIP3 H240603 5.898 10.016 22.191 2.2406 -2.6846 -0.8046 +43514TIP3 OH240604 8.571 5.822 2.186 -0.0237 0.2606 0.1906 +43514TIP3 H140605 8.617 5.745 2.152 -1.3385 -0.7803 0.6739 +43514TIP3 H240606 8.589 5.891 2.122 0.5231 -0.6590 -0.6819 +43515TIP3 OH240607 7.564 0.674 1.165 0.5010 -0.0210 0.5485 +43515TIP3 H140608 7.572 0.739 1.095 -0.4070 0.1015 0.5517 +43515TIP3 H240609 7.547 0.591 1.119 -0.9945 0.2099 0.6345 +43516TIP3 OH240610 5.446 3.006 3.259 0.5288 -0.2203 -0.2706 +43516TIP3 H140611 5.481 2.999 3.170 0.8398 0.9729 -0.2608 +43516TIP3 H240612 5.503 2.950 3.312 1.1873 0.1217 -0.5999 +43517TIP3 OH240613 10.032 1.621 21.845 -0.7160 0.2524 0.2783 +43517TIP3 H140614 10.118 1.658 21.865 -1.2986 -0.1519 4.3202 +43517TIP3 H240615 9.979 1.695 21.819 0.4830 0.6820 -1.1047 +43518TIP3 OH240616 2.109 3.641 2.530 -0.1838 -0.7718 -0.0561 +43518TIP3 H140617 2.018 3.618 2.549 -0.4650 1.2720 1.4867 +43518TIP3 H240618 2.131 3.707 2.596 2.1768 -0.6244 -0.8885 +43519TIP3 OH240619 8.619 2.407 0.474 0.3761 0.6199 -0.6042 +43519TIP3 H140620 8.680 2.338 0.502 -0.4173 0.0855 -0.1483 +43519TIP3 H240621 8.661 2.447 0.398 0.4695 -0.9218 -1.4010 +43520TIP3 OH240622 1.395 7.261 20.333 -0.3109 -0.4351 0.1037 +43520TIP3 H140623 1.393 7.171 20.300 -2.9946 -0.1902 -0.6602 +43520TIP3 H240624 1.427 7.253 20.423 0.0811 -2.0558 -0.1474 +43521TIP3 OH240625 1.021 5.172 7.025 0.2223 -0.0749 -0.4244 +43521TIP3 H140626 0.973 5.254 7.018 1.0747 0.3387 -1.8823 +43521TIP3 H240627 0.965 5.108 6.981 -0.4926 -0.3227 0.8084 +43522TIP3 OH240628 10.095 4.395 0.605 0.4858 0.0771 -0.3238 +43522TIP3 H140629 10.096 4.352 0.691 -0.9940 -0.9092 -0.7595 +43522TIP3 H240630 10.077 4.487 0.625 -1.0394 -0.3356 0.3978 +43523TIP3 OH240631 0.199 7.013 19.027 -0.2131 -0.3629 0.1996 +43523TIP3 H140632 0.187 7.090 18.972 -2.8450 -0.1655 0.9088 +43523TIP3 H240633 0.160 6.941 18.976 1.6352 -1.1475 -0.1805 +43524TIP3 OH240634 3.810 3.789 2.964 -0.3055 0.2138 0.2694 +43524TIP3 H140635 3.868 3.755 2.895 -2.2763 -0.8520 -0.9479 +43524TIP3 H240636 3.813 3.884 2.952 -1.6352 0.0389 -2.2907 +43525TIP3 OH240637 2.193 5.896 22.237 0.2451 0.1955 0.2888 +43525TIP3 H140638 2.206 5.990 22.224 -2.6193 0.6599 0.1692 +43525TIP3 H240639 2.282 5.861 22.245 1.4117 3.1853 2.5878 +43526TIP3 OH240640 6.828 2.756 0.233 0.5310 0.1239 0.3390 +43526TIP3 H140641 6.811 2.699 0.158 -1.0604 1.4374 -0.3572 +43526TIP3 H240642 6.765 2.726 0.299 3.0640 -2.1843 1.9239 +43527TIP3 OH240643 0.323 0.818 11.496 0.2794 -0.0575 -0.0279 +43527TIP3 H140644 0.408 0.798 11.458 1.6080 3.0953 1.0183 +43527TIP3 H240645 0.264 0.826 11.420 0.5820 -3.1164 -0.7086 +43528TIP3 OH240646 2.829 10.114 19.599 -0.0012 0.5941 0.1025 +43528TIP3 H140647 2.739 10.141 19.618 -0.0088 -0.1004 1.1393 +43528TIP3 H240648 2.821 10.058 19.522 -0.7360 -0.9218 1.2069 +43529TIP3 OH240649 11.514 9.391 1.574 -0.3423 -0.6680 -0.1969 +43529TIP3 H140650 11.552 9.431 1.653 -2.5992 -0.3870 0.8373 +43529TIP3 H240651 11.564 9.310 1.562 0.7834 -0.1711 0.8544 +43530TIP3 OH240652 9.457 0.476 2.541 0.4182 0.7145 -0.1136 +43530TIP3 H140653 9.381 0.486 2.598 0.3739 -0.9235 0.1726 +43530TIP3 H240654 9.522 0.537 2.576 -0.7161 2.1063 -0.3397 +43531TIP3 OH240655 2.508 3.520 0.604 -0.1505 0.1945 -0.4592 +43531TIP3 H140656 2.580 3.504 0.665 -0.3745 -0.1779 -0.2923 +43531TIP3 H240657 2.550 3.528 0.519 0.2200 1.2037 -0.1978 +43532TIP3 OH240658 0.330 11.149 2.074 0.1065 0.1491 0.3473 +43532TIP3 H140659 0.321 11.243 2.061 1.0378 0.0897 -0.8841 +43532TIP3 H240660 0.401 11.123 2.016 0.1006 -1.2647 0.9277 +43533TIP3 OH240661 7.275 3.665 1.778 -0.4475 -0.0867 0.0218 +43533TIP3 H140662 7.245 3.625 1.859 -0.5578 1.9722 1.0433 +43533TIP3 H240663 7.221 3.624 1.710 -1.8162 -0.3177 1.2177 +43534TIP3 OH240664 8.531 3.286 3.500 0.4264 0.0071 0.3466 +43534TIP3 H140665 8.603 3.239 3.457 0.9407 0.1941 0.9696 +43534TIP3 H240666 8.473 3.217 3.532 0.4000 -0.1527 -0.0481 +43535TIP3 OH240667 11.335 10.562 0.774 0.0451 0.3771 -0.2119 +43535TIP3 H140668 11.375 10.499 0.714 1.7180 -1.2246 2.4172 +43535TIP3 H240669 11.245 10.572 0.741 0.1129 -2.4030 -1.5078 +43536TIP3 OH240670 11.288 5.206 2.606 -0.1919 -0.2179 -0.5168 +43536TIP3 H140671 11.302 5.284 2.552 0.8255 -0.7971 -1.1322 +43536TIP3 H240672 11.321 5.134 2.552 -2.1576 -1.2521 -0.4459 +43537TIP3 OH240673 3.715 6.808 8.837 -0.3335 0.3912 -0.0194 +43537TIP3 H140674 3.784 6.825 8.773 0.0259 0.4544 0.3816 +43537TIP3 H240675 3.651 6.878 8.823 -0.3892 0.2572 -0.4805 +43538TIP3 OH240676 8.640 11.286 19.734 0.1884 0.0294 0.1309 +43538TIP3 H140677 8.611 11.303 19.645 -0.4603 0.3169 0.3898 +43538TIP3 H240678 8.688 11.204 19.729 1.1618 0.6344 -0.6844 +43539TIP3 OH240679 6.767 10.817 22.453 0.1812 -0.6593 0.3544 +43539TIP3 H140680 6.744 10.866 22.532 0.5099 1.4218 -0.7545 +43539TIP3 H240681 6.684 10.801 22.409 -0.0629 -2.3488 1.3709 +43540TIP3 OH240682 5.527 2.894 22.256 0.2194 -0.5679 0.6698 +43540TIP3 H140683 5.621 2.906 22.270 0.6599 -0.8765 -1.6649 +43540TIP3 H240684 5.521 2.832 22.184 -1.6837 1.6383 -1.2288 +43541TIP3 OH240685 7.601 2.955 22.029 0.4278 0.3899 0.0555 +43541TIP3 H140686 7.550 2.989 21.955 -0.4092 -1.7250 -0.4317 +43541TIP3 H240687 7.535 2.940 22.098 0.6795 -0.5461 0.1088 +43542TIP3 OH240688 5.900 8.506 2.540 0.2148 0.1699 0.7262 +43542TIP3 H140689 5.937 8.573 2.483 0.1497 1.8586 2.5927 +43542TIP3 H240690 5.970 8.441 2.548 1.3330 1.3825 1.0731 +43543TIP3 OH240691 1.870 10.432 21.973 0.4033 0.2445 0.3071 +43543TIP3 H140692 1.943 10.490 21.952 0.6819 -0.3731 -0.4737 +43543TIP3 H240693 1.903 10.344 21.957 -0.6386 -0.0298 -0.4863 +43544TIP3 OH240694 6.014 3.497 19.826 -0.1527 -0.2849 0.4128 +43544TIP3 H140695 5.957 3.439 19.777 -1.0495 0.4281 0.5924 +43544TIP3 H240696 5.981 3.492 19.916 -0.4849 0.7995 0.3549 +43545TIP3 OH240697 5.622 8.138 19.696 -0.0590 0.1135 0.1161 +43545TIP3 H140698 5.575 8.211 19.736 -0.2143 -0.6642 1.4380 +43545TIP3 H240699 5.709 8.172 19.678 -0.3771 0.8521 -0.0586 +43546TIP3 OH240700 4.116 1.758 19.284 -0.4034 -0.6051 -0.2954 +43546TIP3 H140701 4.051 1.821 19.252 0.2476 0.0049 -0.4431 +43546TIP3 H240702 4.149 1.716 19.205 -1.2762 -1.5896 -0.1555 +43547TIP3 OH240703 3.186 6.389 3.206 0.0686 0.3281 0.3395 +43547TIP3 H140704 3.257 6.328 3.227 0.5892 1.2716 1.4525 +43547TIP3 H240705 3.229 6.460 3.159 -0.5953 -0.3083 -1.2726 +43548TIP3 OH240706 2.602 4.685 18.365 -0.8028 -0.5105 -0.3450 +43548TIP3 H140707 2.594 4.655 18.456 0.1742 -0.4820 -0.2403 +43548TIP3 H240708 2.623 4.778 18.372 0.0764 -0.6828 -0.5730 +43549TIP3 OH240709 7.501 3.401 22.101 0.1860 0.0752 -0.0037 +43549TIP3 H140710 7.519 3.334 22.167 -0.0638 0.9857 1.0205 +43549TIP3 H240711 7.418 3.374 22.062 0.3456 -0.4873 0.0323 +43550TIP3 OH240712 9.508 11.056 0.704 -0.4480 0.0566 -0.2814 +43550TIP3 H140713 9.573 10.985 0.706 -0.9191 -0.3847 -0.2520 +43550TIP3 H240714 9.541 11.117 0.639 1.8170 1.6317 2.1635 +43551TIP3 OH240715 8.942 10.194 20.445 0.5221 -0.7204 0.1784 +43551TIP3 H140716 8.939 10.099 20.431 -1.1923 -1.0056 2.1267 +43551TIP3 H240717 8.861 10.215 20.492 0.8248 1.7362 -0.2461 +43552TIP3 OH240718 10.221 7.254 1.675 0.0171 -0.0646 -0.0691 +43552TIP3 H140719 10.201 7.333 1.726 2.5104 0.3699 0.3212 +43552TIP3 H240720 10.307 7.226 1.705 -1.2279 -3.7167 0.7036 +43553TIP3 OH240721 0.555 0.080 20.876 0.3267 -0.0260 -0.1057 +43553TIP3 H140722 0.627 0.142 20.882 -0.1626 0.4951 0.6444 +43553TIP3 H240723 0.594 -0.001 20.844 1.2018 0.3165 0.0890 +43554TIP3 OH240724 4.998 9.395 22.349 0.3852 -0.3564 -0.1389 +43554TIP3 H140725 4.996 9.455 22.274 -1.0141 1.3013 1.1256 +43554TIP3 H240726 4.912 9.406 22.391 0.1708 -3.0861 0.3417 +43555TIP3 OH240727 10.357 0.903 19.944 0.0948 0.2574 -0.3169 +43555TIP3 H140728 10.447 0.873 19.929 0.5109 1.9709 -1.5521 +43555TIP3 H240729 10.309 0.876 19.866 -0.8685 -1.8974 0.9383 +43556TIP3 OH240730 9.492 3.023 20.943 0.4956 0.6657 -0.1539 +43556TIP3 H140731 9.523 3.093 20.885 -0.6000 -0.3158 -2.0199 +43556TIP3 H240732 9.522 2.942 20.902 1.5025 -0.0322 1.8263 +43557TIP3 OH240733 8.350 2.631 19.729 -0.0564 0.1286 0.1076 +43557TIP3 H140734 8.408 2.626 19.804 -1.2194 -1.1166 0.9808 +43557TIP3 H240735 8.286 2.698 19.752 0.3997 0.7533 -0.4027 +43558TIP3 OH240736 7.346 4.081 2.032 0.0892 -0.2195 0.3578 +43558TIP3 H140737 7.351 3.998 2.079 -0.5854 0.4382 1.6334 +43558TIP3 H240738 7.374 4.147 2.096 2.7702 0.3686 -1.2690 +43559TIP3 OH240739 10.477 4.460 21.634 -0.3356 0.3478 0.0815 +43559TIP3 H140740 10.452 4.442 21.544 1.3845 -0.2181 -0.3210 +43559TIP3 H240741 10.447 4.550 21.650 -0.5707 0.4829 -1.0853 +43560TIP3 OH240742 2.852 10.808 19.055 0.1025 -0.5931 0.3445 +43560TIP3 H140743 2.866 10.891 19.099 -0.2552 2.7245 -4.9078 +43560TIP3 H240744 2.938 10.784 19.021 -0.4801 0.4943 -2.1900 +43561TIP3 OH240745 1.149 10.265 21.307 -0.5862 -0.3957 -0.6895 +43561TIP3 H140746 1.093 10.232 21.236 0.2288 0.3888 -1.7463 +43561TIP3 H240747 1.147 10.360 21.296 -0.3011 -0.2751 0.2443 +43562TIP3 OH240748 7.738 8.060 -0.012 0.3324 0.1877 -0.1624 +43562TIP3 H140749 7.683 8.001 0.040 -2.6739 0.1187 -3.1088 +43562TIP3 H240750 7.726 8.146 0.028 1.9826 -0.4807 2.0281 +43563TIP3 OH240751 1.751 10.771 1.527 -0.6537 -0.1676 0.0825 +43563TIP3 H140752 1.685 10.836 1.554 0.7066 2.0930 -1.6826 +43563TIP3 H240753 1.760 10.783 1.433 1.4316 -1.2511 0.0900 +43564TIP3 OH240754 1.404 2.056 21.862 -0.3627 -0.3342 0.4498 +43564TIP3 H140755 1.351 2.110 21.921 1.5560 2.6009 -0.2585 +43564TIP3 H240756 1.355 2.052 21.781 -0.7635 -0.0805 0.6803 +43565TIP3 OH240757 6.865 6.580 21.064 -0.1727 0.7441 -0.3923 +43565TIP3 H140758 6.776 6.575 21.097 -0.0781 0.3029 -0.2044 +43565TIP3 H240759 6.917 6.528 21.125 0.1154 0.4982 -0.8431 +43566TIP3 OH240760 2.652 10.046 0.951 -0.4017 -0.2805 0.6296 +43566TIP3 H140761 2.625 10.005 0.868 -1.0480 -0.6071 0.9987 +43566TIP3 H240762 2.577 10.034 1.010 0.0454 -0.0263 1.2590 +43567TIP3 OH240763 1.296 2.679 21.215 -0.0754 -0.1531 0.3999 +43567TIP3 H140764 1.228 2.688 21.149 0.5002 -0.1394 -0.1984 +43567TIP3 H240765 1.320 2.769 21.238 -1.2666 -0.1341 1.6853 +43568TIP3 OH240766 2.492 5.417 19.364 -0.3417 -0.2188 -0.0178 +43568TIP3 H140767 2.562 5.452 19.420 -0.5769 0.1039 0.0785 +43568TIP3 H240768 2.463 5.339 19.409 0.1300 -0.4988 -0.1875 +43569TIP3 OH240769 8.402 5.237 2.583 -0.4205 -0.3631 -0.2879 +43569TIP3 H140770 8.465 5.260 2.652 -0.6374 -1.3102 0.2482 +43569TIP3 H240771 8.372 5.321 2.548 -0.4468 0.1378 0.9039 +43570TIP3 OH240772 6.437 0.313 19.904 0.4890 0.2125 0.2221 +43570TIP3 H140773 6.345 0.336 19.917 0.3954 -0.9396 1.9048 +43570TIP3 H240774 6.435 0.234 19.851 0.5621 0.5346 -0.2750 +43571TIP3 OH240775 2.957 3.533 18.649 0.5838 0.5484 -0.3064 +43571TIP3 H140776 2.976 3.448 18.689 3.0588 0.7728 -0.8528 +43571TIP3 H240777 2.863 3.530 18.631 0.6564 -2.2928 -0.7547 +43572TIP3 OH240778 2.051 2.544 20.276 0.5752 0.5072 0.2145 +43572TIP3 H140779 2.129 2.524 20.224 0.8459 -0.3820 0.9213 +43572TIP3 H240780 2.085 2.586 20.355 0.5940 -1.5984 1.4275 +43573TIP3 OH240781 2.602 4.981 0.167 0.7101 -0.4498 0.1665 +43573TIP3 H140782 2.525 5.015 0.120 0.6595 1.0944 1.3024 +43573TIP3 H240783 2.569 4.961 0.254 1.3610 -0.8845 0.3152 +43574TIP3 OH240784 0.676 7.110 22.513 -0.4159 -0.0595 0.0525 +43574TIP3 H140785 0.660 7.082 22.423 -0.6135 -0.7046 0.2818 +43574TIP3 H240786 0.594 7.151 22.541 -0.4152 -0.0232 0.0013 +43575TIP3 OH240787 3.134 8.847 21.814 0.6837 -0.0104 0.6867 +43575TIP3 H140788 3.074 8.773 21.828 1.0083 -0.4319 -0.0868 +43575TIP3 H240789 3.079 8.914 21.773 -0.1597 1.0592 3.3751 +43576TIP3 OH240790 0.442 9.857 2.610 0.1341 -0.4442 -0.8177 +43576TIP3 H140791 0.444 9.761 2.613 0.1347 -0.4268 -0.0947 +43576TIP3 H240792 0.349 9.879 2.611 0.1355 -0.4211 0.1292 +43577TIP3 OH240793 9.087 4.069 3.110 -0.0945 -0.3997 -0.2909 +43577TIP3 H140794 9.097 3.995 3.051 -1.5437 -1.0209 0.2069 +43577TIP3 H240795 9.006 4.052 3.158 -0.9569 1.9349 -0.7752 +43578TIP3 OH240796 10.471 2.642 20.963 -0.1441 0.6891 0.5354 +43578TIP3 H140797 10.425 2.645 21.047 -4.2140 -1.2456 -1.3668 +43578TIP3 H240798 10.545 2.582 20.979 -0.8563 0.2854 2.7005 +43579TIP3 OH240799 5.781 2.154 21.742 0.3913 -0.8697 -0.3703 +43579TIP3 H140800 5.830 2.228 21.779 -1.4324 0.1991 0.0329 +43579TIP3 H240801 5.848 2.091 21.717 1.8656 -0.5709 2.4429 +43580TIP3 OH240802 1.593 10.827 20.396 -0.1611 -0.5529 0.0654 +43580TIP3 H140803 1.575 10.836 20.302 0.4124 0.8615 0.0616 +43580TIP3 H240804 1.507 10.829 20.438 -0.4035 -0.9265 -0.4038 +43581TIP3 OH240805 5.447 3.771 19.681 0.8139 0.3078 -0.5071 +43581TIP3 H140806 5.477 3.681 19.668 0.2223 0.0594 -0.2229 +43581TIP3 H240807 5.437 3.779 19.776 -2.4097 -0.4700 -0.6416 +43582TIP3 OH240808 7.044 11.470 0.076 0.0707 0.2145 0.0790 +43582TIP3 H140809 7.077 11.383 0.051 0.4789 0.3714 0.0675 +43582TIP3 H240810 6.983 11.452 0.148 0.2398 -0.0708 0.1547 +43583TIP3 OH240811 11.213 9.502 19.549 -0.1216 -0.3008 -0.0918 +43583TIP3 H140812 11.308 9.513 19.557 -0.2571 0.2412 1.1088 +43583TIP3 H240813 11.194 9.423 19.600 -0.5085 0.6819 1.3738 +43584TIP3 OH240814 5.041 1.888 2.327 0.0480 0.0500 -0.1751 +43584TIP3 H140815 5.090 1.806 2.327 -0.2070 -0.1021 -0.4669 +43584TIP3 H240816 5.102 1.951 2.287 0.0698 -0.1002 -0.3796 +43585TIP3 OH240817 0.141 11.434 3.157 -0.2654 0.0607 0.2727 +43585TIP3 H140818 0.048 11.438 3.180 -0.4780 0.5375 -0.5988 +43585TIP3 H240819 0.161 11.341 3.153 -0.7630 -0.0527 0.2821 +43586TIP3 OH240820 2.003 5.901 21.044 -0.3853 -0.2254 -0.4541 +43586TIP3 H140821 1.930 5.850 21.008 0.6417 -0.9772 -1.5429 +43586TIP3 H240822 2.058 5.836 21.087 -1.1498 0.5490 1.8179 +43587TIP3 OH240823 4.104 0.404 0.613 -0.1254 -0.0235 -0.9482 +43587TIP3 H140824 4.020 0.440 0.585 -1.9484 -2.3008 1.1036 +43587TIP3 H240825 4.083 0.315 0.643 2.8422 -0.3314 0.6081 +43588TIP3 OH240826 5.729 10.582 0.903 0.4496 0.3081 0.2768 +43588TIP3 H140827 5.692 10.669 0.912 1.1869 0.6527 0.0116 +43588TIP3 H240828 5.653 10.523 0.905 -0.2868 1.0921 -1.8317 +43589TIP3 OH240829 0.428 6.286 21.189 0.3284 -0.6948 -0.0328 +43589TIP3 H140830 0.380 6.288 21.106 -0.0564 -0.4734 0.1914 +43589TIP3 H240831 0.463 6.374 21.199 2.5021 -1.3505 -1.1730 +43590TIP3 OH240832 11.092 11.252 19.528 -0.5486 -0.0475 0.0810 +43590TIP3 H140833 11.096 11.243 19.623 -1.2508 -0.4127 0.0872 +43590TIP3 H240834 11.010 11.209 19.504 -0.5732 0.4003 -0.6509 +43591TIP3 OH240835 3.540 8.978 3.458 -0.0354 0.5782 -0.4024 +43591TIP3 H140836 3.552 9.066 3.423 -1.3190 -0.3185 -3.4720 +43591TIP3 H240837 3.620 8.931 3.433 0.1812 0.5837 0.2618 +43592TIP3 OH240838 7.603 4.870 20.951 -0.0009 0.0977 -0.1160 +43592TIP3 H140839 7.677 4.897 20.896 -0.1696 -0.5950 -0.6978 +43592TIP3 H240840 7.550 4.814 20.894 -1.1357 0.8155 0.2122 +43593TIP3 OH240841 2.140 5.073 1.309 -0.1866 0.2498 0.6983 +43593TIP3 H140842 2.067 5.013 1.295 -0.6213 1.0654 -0.7888 +43593TIP3 H240843 2.101 5.149 1.353 -0.5460 1.2128 -1.1788 +43594TIP3 OH240844 9.836 2.496 20.049 -0.3792 -0.1769 -0.3265 +43594TIP3 H140845 9.765 2.549 20.011 0.0343 -0.8462 -2.1114 +43594TIP3 H240846 9.830 2.513 20.143 -2.5245 0.2539 -0.4889 +43595TIP3 OH240847 6.645 6.319 20.222 -0.2157 -0.7344 0.6989 +43595TIP3 H140848 6.650 6.240 20.275 1.9626 0.6893 2.8506 +43595TIP3 H240849 6.712 6.307 20.155 3.4535 0.8412 3.6750 +43596TIP3 OH240850 4.157 1.186 22.425 -0.0352 0.2276 0.1863 +43596TIP3 H140851 4.106 1.119 22.470 -0.7016 1.2571 1.0039 +43596TIP3 H240852 4.107 1.204 22.345 0.5004 -0.7047 -0.3839 +43597TIP3 OH240853 9.725 7.377 1.678 0.4370 -0.2769 0.0200 +43597TIP3 H140854 9.771 7.422 1.749 1.2240 1.6000 -1.6076 +43597TIP3 H240855 9.794 7.350 1.618 -0.2560 -1.4364 -0.2898 +43598TIP3 OH240856 0.793 11.536 20.142 0.6786 0.1784 0.2991 +43598TIP3 H140857 0.737 11.516 20.217 1.1429 1.1151 0.9065 +43598TIP3 H240858 0.870 11.579 20.180 2.1728 -1.6598 -0.4229 +43599TIP3 OH240859 6.274 3.738 0.093 0.0311 -0.1077 -0.0234 +43599TIP3 H140860 6.184 3.716 0.069 0.2434 -0.5454 -0.4294 +43599TIP3 H240861 6.265 3.813 0.152 -0.5894 -0.0513 -0.1820 +43600TIP3 OH240862 2.070 1.241 1.499 0.5438 0.2803 -0.1047 +43600TIP3 H140863 2.129 1.314 1.479 0.4471 1.3614 3.0429 +43600TIP3 H240864 2.123 1.163 1.488 1.6644 1.0407 -0.2758 +43601TIP3 OH240865 5.933 2.074 2.336 0.0803 -0.3185 0.3368 +43601TIP3 H140866 5.912 2.030 2.419 0.6979 -0.5948 0.3602 +43601TIP3 H240867 6.019 2.038 2.312 0.5454 0.7742 0.2864 +43602TIP3 OH240868 3.228 10.367 0.786 0.0971 0.2605 0.3252 +43602TIP3 H140869 3.168 10.310 0.738 -0.9056 0.5976 1.1353 +43602TIP3 H240870 3.223 10.451 0.740 -0.9418 0.6129 1.0628 +43603TIP3 OH240871 8.101 0.830 22.097 0.5801 0.0569 0.1879 +43603TIP3 H140872 8.161 0.757 22.108 0.4152 -0.0944 0.0915 +43603TIP3 H240873 8.042 0.803 22.026 -1.2662 -0.9239 1.9759 +43604TIP3 OH240874 4.463 4.094 2.228 0.0037 0.1280 -0.3942 +43604TIP3 H140875 4.467 4.065 2.319 -1.7101 0.0245 -0.3268 +43604TIP3 H240876 4.545 4.061 2.189 -0.1449 -1.5418 0.6201 +43605TIP3 OH240877 6.256 2.475 1.938 -0.1829 0.0236 0.6752 +43605TIP3 H140878 6.180 2.418 1.951 1.0008 -1.7685 -0.0607 +43605TIP3 H240879 6.313 2.456 2.012 -0.0965 0.8313 0.8250 +43606TIP3 OH240880 6.965 5.946 21.665 -0.4680 -0.0355 0.0409 +43606TIP3 H140881 6.919 5.963 21.583 -0.5430 -0.6009 -0.0396 +43606TIP3 H240882 6.904 5.894 21.716 0.4873 -1.7827 -0.5142 +43607TIP3 OH240883 1.837 1.127 3.026 0.0976 0.3514 0.1913 +43607TIP3 H140884 1.822 1.033 3.027 -2.2206 0.6588 0.7602 +43607TIP3 H240885 1.822 1.155 3.116 -0.9537 1.4495 -0.2850 +43608TIP3 OH240886 5.239 1.041 19.624 0.5338 -0.0294 -0.0630 +43608TIP3 H140887 5.322 1.006 19.656 -0.0074 -1.3561 -0.0062 +43608TIP3 H240888 5.173 0.995 19.676 -0.2658 0.0992 -0.9340 +43609TIP3 OH240889 2.962 0.753 2.673 0.8522 0.1933 0.8775 +43609TIP3 H140890 3.002 0.770 2.587 -0.0407 -3.7774 -0.5421 +43609TIP3 H240891 3.024 0.695 2.717 -0.1577 -0.3682 1.5904 +43610TIP3 OH240892 6.162 7.077 20.302 -0.3284 0.4913 -0.4520 +43610TIP3 H140893 6.119 7.069 20.217 -2.9311 0.5497 0.7635 +43610TIP3 H240894 6.108 7.023 20.360 1.3751 0.4725 1.1855 +43611TIP3 OH240895 0.631 2.584 0.569 0.0139 0.1760 0.3813 +43611TIP3 H140896 0.555 2.626 0.610 -1.1128 -0.5808 -0.8635 +43611TIP3 H240897 0.614 2.590 0.475 0.8304 -1.2210 0.1206 +43612TIP3 OH240898 9.950 5.177 21.125 -0.0803 0.4131 -0.3196 +43612TIP3 H140899 9.958 5.251 21.185 -0.2326 -0.4995 0.8731 +43612TIP3 H240900 10.034 5.175 21.078 -0.3315 1.7273 -0.8763 +43613TIP3 OH240901 3.584 10.844 0.510 -0.5297 -0.3581 -0.6910 +43613TIP3 H140902 3.516 10.810 0.452 -1.3845 0.8511 -0.4293 +43613TIP3 H240903 3.657 10.784 0.499 -1.0595 -0.7663 -2.2123 +43614TIP3 OH240904 8.965 1.661 1.091 0.4422 -0.0992 0.3720 +43614TIP3 H140905 8.960 1.566 1.103 -0.1308 0.0641 1.5691 +43614TIP3 H240906 8.888 1.695 1.136 0.2401 0.8994 -0.6556 +43615TIP3 OH240907 7.441 0.699 19.411 -0.0527 -0.0751 -0.1650 +43615TIP3 H140908 7.415 0.788 19.435 0.1549 -0.2558 0.7826 +43615TIP3 H240909 7.382 0.675 19.341 0.4227 1.1094 -1.0075 +43616TIP3 OH240910 6.559 7.971 0.900 0.0981 -0.3973 -0.0083 +43616TIP3 H140911 6.495 7.901 0.913 0.1582 -0.1783 1.7462 +43616TIP3 H240912 6.616 7.940 0.830 -2.0809 -0.4694 -1.8653 +43617TIP3 OH240913 1.060 4.889 20.897 -0.4016 -0.0734 -0.3632 +43617TIP3 H140914 1.150 4.909 20.873 -0.5914 2.6189 0.8851 +43617TIP3 H240915 1.007 4.955 20.851 -1.8263 -1.8085 -1.3666 +43618TIP3 OH240916 9.032 3.285 3.045 0.2134 -0.4495 0.5009 +43618TIP3 H140917 9.102 3.290 3.111 0.6977 1.4977 -0.0925 +43618TIP3 H240918 9.076 3.254 2.966 0.6990 1.7569 -0.1570 +43619TIP3 OH240919 5.213 6.707 21.348 0.2906 0.2125 0.2551 +43619TIP3 H140920 5.189 6.770 21.416 2.0045 0.2275 0.8773 +43619TIP3 H240921 5.270 6.644 21.392 0.2252 -0.6395 -0.8240 +43620TIP3 OH240922 6.180 4.629 19.481 -0.1467 -0.3009 0.1921 +43620TIP3 H140923 6.105 4.655 19.535 0.5767 -1.2240 1.6963 +43620TIP3 H240924 6.193 4.703 19.421 -0.8444 0.8734 1.4426 +43621TIP3 OH240925 6.494 4.215 1.237 -0.7796 0.6279 -0.0184 +43621TIP3 H140926 6.523 4.152 1.172 0.0358 -0.6340 1.4894 +43621TIP3 H240927 6.398 4.208 1.237 -0.8889 1.5734 -1.9113 +43622TIP3 OH240928 3.336 3.982 18.664 -0.3637 -0.0566 -0.5457 +43622TIP3 H140929 3.420 4.024 18.649 -0.7739 1.5028 1.1818 +43622TIP3 H240930 3.306 3.956 18.577 1.6296 -0.1443 -1.2420 +43623TIP3 OH240931 5.806 10.689 1.529 0.1073 0.1523 0.2184 +43623TIP3 H140932 5.851 10.746 1.592 -1.8664 0.1802 1.7072 +43623TIP3 H240933 5.729 10.658 1.576 -0.6230 -1.1290 -1.6958 +43624TIP3 OH240934 10.081 2.635 20.916 -0.5362 -0.1419 0.2532 +43624TIP3 H140935 10.114 2.673 20.834 0.4975 0.8979 1.1144 +43624TIP3 H240936 10.130 2.554 20.926 1.8635 1.3537 1.4817 +43625TIP3 OH240937 4.653 7.847 3.140 -0.5446 -0.5008 0.3035 +43625TIP3 H140938 4.712 7.906 3.094 -0.2953 0.6289 1.9906 +43625TIP3 H240939 4.597 7.904 3.193 -1.9216 -1.6524 0.1690 +43626TIP3 OH240940 9.334 5.264 22.190 -0.2468 0.5874 0.7922 +43626TIP3 H140941 9.357 5.195 22.252 -2.7365 -0.7019 0.4169 +43626TIP3 H240942 9.280 5.325 22.241 -1.4865 0.0379 0.1829 +43627TIP3 OH240943 1.448 11.440 1.170 0.3195 0.2807 0.6567 +43627TIP3 H140944 1.399 11.376 1.117 -0.7447 1.6816 -0.1273 +43627TIP3 H240945 1.489 11.498 1.105 1.0741 0.5419 1.3531 +43628TIP3 OH240946 0.294 10.516 0.131 0.0271 0.5726 -0.2277 +43628TIP3 H140947 0.273 10.544 0.220 -0.7279 0.8337 -0.4779 +43628TIP3 H240948 0.239 10.438 0.117 1.0087 -0.1636 -0.0606 +43629TIP3 OH240949 5.452 7.594 20.556 -0.2348 0.3335 0.7297 +43629TIP3 H140950 5.376 7.605 20.498 -0.1842 -0.4394 0.5031 +43629TIP3 H240951 5.427 7.523 20.615 -0.6504 1.7068 2.2849 +43630TIP3 OH240952 5.582 7.602 0.397 -0.7880 -0.2035 0.1689 +43630TIP3 H140953 5.666 7.646 0.411 0.4447 -2.4689 0.3997 +43630TIP3 H240954 5.557 7.571 0.484 -2.2126 0.9526 0.2092 +43631TIP3 OH240955 0.144 5.344 19.325 -0.2463 0.1097 -0.6758 +43631TIP3 H140956 0.198 5.267 19.307 0.8716 0.7528 -0.1796 +43631TIP3 H240957 0.162 5.404 19.252 -1.1191 -0.0904 -1.0670 +43632TIP3 OH240958 10.122 1.279 20.662 0.2936 0.0938 -0.0949 +43632TIP3 H140959 10.115 1.357 20.607 1.4955 -0.1172 -0.5568 +43632TIP3 H240960 10.048 1.287 20.723 -0.0555 1.1906 -0.6340 +43633TIP3 OH240961 1.267 10.170 2.067 -0.5365 -0.2295 0.8319 +43633TIP3 H140962 1.235 10.206 2.150 -0.8623 -1.0462 1.0683 +43633TIP3 H240963 1.358 10.145 2.086 -0.2256 0.6619 0.5960 +43634TIP3 OH240964 10.093 5.999 3.664 0.1176 -0.4137 0.3455 +43634TIP3 H140965 10.105 5.968 3.754 0.8845 1.0607 0.7752 +43634TIP3 H240966 10.055 6.086 3.673 -0.4346 -0.5145 -0.7932 +43635TIP3 OH240967 1.180 9.434 2.435 -0.4688 -0.4230 0.0582 +43635TIP3 H140968 1.088 9.456 2.450 0.1480 0.8397 2.5239 +43635TIP3 H240969 1.220 9.518 2.409 -0.0209 -1.0025 -1.2035 +43636TIP3 OH240970 7.748 11.475 21.794 0.0425 0.0085 0.3490 +43636TIP3 H140971 7.790 11.394 21.822 -0.1101 0.4116 1.8665 +43636TIP3 H240972 7.820 11.536 21.780 0.2971 -0.8456 -2.6130 +43637TIP3 OH240973 7.823 1.986 22.327 0.5100 -0.0258 -0.4950 +43637TIP3 H140974 7.779 2.015 22.407 0.0534 -0.6855 -0.4919 +43637TIP3 H240975 7.870 2.063 22.295 -1.9108 1.2045 -1.3486 +43638TIP3 OH240976 6.801 1.885 0.467 -0.1618 -0.6302 0.8261 +43638TIP3 H140977 6.826 1.903 0.557 -0.9061 -0.5586 1.0323 +43638TIP3 H240978 6.881 1.856 0.424 0.6232 1.0737 1.0392 +43639TIP3 OH240979 2.095 3.027 21.067 0.1359 -0.5197 0.2081 +43639TIP3 H140980 2.128 2.940 21.044 0.7912 -0.5411 1.1870 +43639TIP3 H240981 2.160 3.062 21.127 -0.8119 0.1050 0.8981 +43640TIP3 OH240982 9.421 2.312 22.091 -0.1918 -0.3598 -0.1676 +43640TIP3 H140983 9.507 2.321 22.051 0.7136 1.1291 1.9284 +43640TIP3 H240984 9.400 2.399 22.123 -2.2946 -0.8000 -0.1994 +43641TIP3 OH240985 0.568 6.753 1.017 -0.3542 -0.1543 0.0264 +43641TIP3 H140986 0.623 6.743 1.095 0.5520 -0.2143 -0.6002 +43641TIP3 H240987 0.547 6.846 1.014 0.9833 0.1544 -0.5397 +43642TIP3 OH240988 6.375 4.018 22.006 -0.2465 -0.2208 0.8069 +43642TIP3 H140989 6.449 3.993 22.062 -0.5369 -2.3170 0.3075 +43642TIP3 H240990 6.408 4.005 21.917 -0.9058 -0.2407 0.5646 +43643TIP3 OH240991 4.560 1.005 21.403 0.1861 0.2668 -0.0935 +43643TIP3 H140992 4.618 1.051 21.343 -2.8274 4.5990 -0.1546 +43643TIP3 H240993 4.605 1.009 21.487 0.8368 1.9789 -0.4710 +43644TIP3 OH240994 0.884 11.129 21.785 0.3170 -0.0226 0.7445 +43644TIP3 H140995 0.958 11.123 21.845 -0.4787 0.5256 1.8161 +43644TIP3 H240996 0.821 11.064 21.818 1.4890 -2.8086 -1.9871 +43645TIP3 OH240997 11.500 11.369 0.681 -0.0628 -0.4397 0.1280 +43645TIP3 H140998 11.584 11.401 0.648 -0.5952 0.2127 -0.6310 +43645TIP3 H240999 11.435 11.407 0.622 -1.0008 0.1652 1.4936 +43646TIP3 OH241000 11.217 0.973 19.119 0.0601 -0.4443 0.0058 +43646TIP3 H141001 11.171 1.017 19.047 0.0573 -0.7572 -0.1865 +43646TIP3 H241002 11.212 1.035 19.192 1.1515 0.4286 -0.6281 +43647TIP3 OH241003 4.396 9.487 19.992 0.4514 -0.2068 -0.3208 +43647TIP3 H141004 4.404 9.573 19.951 -1.4027 -0.9174 -2.3809 +43647TIP3 H241005 4.371 9.506 20.082 -2.1437 1.5005 -1.2729 +43648TIP3 OH241006 9.904 1.396 20.404 0.2215 0.0392 -0.1328 +43648TIP3 H141007 9.867 1.312 20.378 1.1848 -0.2066 -0.7731 +43648TIP3 H241008 9.889 1.401 20.499 -1.0111 -0.2446 -0.3044 +43649TIP3 OH241009 5.646 5.605 22.253 0.5207 -0.4676 0.3388 +43649TIP3 H141010 5.631 5.555 22.173 -0.7666 1.5696 -0.8021 +43649TIP3 H241011 5.644 5.541 22.323 -0.4179 -2.0704 -1.0882 +43650TIP3 OH241012 1.834 0.944 1.424 -0.0059 -0.0760 0.0120 +43650TIP3 H141013 1.829 1.039 1.410 -0.2929 0.1639 1.5534 +43650TIP3 H241014 1.912 0.917 1.376 0.8328 1.1714 0.6102 +43651TIP3 OH241015 10.202 6.888 20.075 -0.3638 0.0970 -0.2566 +43651TIP3 H141016 10.210 6.924 20.164 0.6239 0.3877 -0.4525 +43651TIP3 H241017 10.190 6.794 20.089 0.3053 0.0669 0.1786 +43652TIP3 OH241018 7.436 0.531 0.612 0.3395 -0.2835 0.2314 +43652TIP3 H141019 7.448 0.546 0.706 -1.4165 0.9831 0.3036 +43652TIP3 H241020 7.457 0.615 0.572 -0.7359 -0.2621 -0.3119 +43653TIP3 OH241021 6.180 2.804 1.199 -0.1659 -0.2670 0.7411 +43653TIP3 H141022 6.220 2.888 1.178 0.3933 -0.3241 1.5356 +43653TIP3 H241023 6.218 2.779 1.284 -1.4992 -0.5669 1.2845 +43654TIP3 OH241024 6.944 7.173 20.309 -0.0241 -0.4011 -0.3339 +43654TIP3 H141025 6.856 7.207 20.293 0.6598 1.2383 -0.8065 +43654TIP3 H241026 6.935 7.078 20.299 -1.5860 -0.2133 -1.0639 +43655TIP3 OH241027 9.816 4.516 19.784 0.5440 -1.1968 0.0592 +43655TIP3 H141028 9.868 4.549 19.857 2.3963 -2.2428 -0.7135 +43655TIP3 H241029 9.801 4.592 19.728 0.7631 -0.7765 0.5717 +43656TIP3 OH241030 1.624 0.500 3.200 0.1834 0.3922 -0.2928 +43656TIP3 H141031 1.576 0.530 3.278 0.4810 0.9850 -0.3296 +43656TIP3 H241032 1.715 0.492 3.230 0.6529 2.3865 -0.9997 +43657TIP3 OH241033 7.068 1.178 2.385 0.1384 0.0358 0.0912 +43657TIP3 H141034 7.045 1.092 2.420 -0.1584 -0.0762 -0.3664 +43657TIP3 H241035 6.986 1.212 2.350 0.3840 0.2383 -0.2923 +43658TIP3 OH241036 7.502 11.085 1.232 0.2825 -0.2174 0.3037 +43658TIP3 H141037 7.564 11.059 1.301 1.5312 -0.2857 -0.8028 +43658TIP3 H241038 7.457 11.161 1.268 0.2364 -0.8133 1.5670 +43659TIP3 OH241039 2.622 2.985 22.145 -0.5352 0.3280 -0.7299 +43659TIP3 H141040 2.578 2.919 22.091 1.1058 0.2942 -2.1382 +43659TIP3 H241041 2.660 2.935 22.218 -0.4807 -0.0731 -1.0298 +43660TIP3 OH241042 11.415 8.688 19.562 0.5485 0.2561 0.8533 +43660TIP3 H141043 11.407 8.608 19.511 0.2415 1.6837 -1.4975 +43660TIP3 H241044 11.507 8.691 19.588 1.7815 1.2948 -3.0153 +43661TIP3 OH241045 5.776 0.506 20.846 -0.3595 0.4498 -0.1312 +43661TIP3 H141046 5.777 0.562 20.923 1.7141 -0.3543 0.5150 +43661TIP3 H241047 5.851 0.535 20.794 -0.7253 -0.1245 -1.0090 +43662TIP3 OH241048 3.107 5.898 1.123 0.0875 0.5261 -0.0214 +43662TIP3 H141049 3.141 5.849 1.048 0.1870 0.0073 0.3555 +43662TIP3 H241050 3.029 5.941 1.090 -0.6745 -0.8328 -0.0658 +43663TIP3 OH241051 10.288 3.635 22.247 0.5631 -0.1826 -0.2610 +43663TIP3 H141052 10.373 3.665 22.217 0.6946 -0.1842 0.0981 +43663TIP3 H241053 10.308 3.575 22.319 0.2040 1.9445 1.7118 +43664TIP3 OH241054 7.120 6.133 20.585 -0.2213 -0.6244 0.2065 +43664TIP3 H141055 7.040 6.174 20.550 -1.8155 -0.7737 3.3588 +43664TIP3 H241056 7.113 6.041 20.559 -1.3415 -0.7328 0.8249 +43665TIP3 OH241057 4.433 6.392 20.419 0.2172 -0.2568 -0.0519 +43665TIP3 H141058 4.357 6.450 20.426 0.8480 0.5412 0.3982 +43665TIP3 H241059 4.396 6.304 20.423 -0.7544 0.1017 -0.6380 +43666TIP3 OH241060 0.518 8.913 3.305 -0.2519 0.5685 0.9345 +43666TIP3 H141061 0.428 8.881 3.310 -1.1386 2.5529 -0.8471 +43666TIP3 H241062 0.511 9.008 3.309 1.3232 1.0260 -2.8250 +43667TIP3 OH241063 8.208 0.570 3.544 0.4959 0.1355 -0.1598 +43667TIP3 H141064 8.125 0.528 3.566 1.8571 -3.8763 -1.6557 +43667TIP3 H241065 8.265 0.549 3.618 1.0550 -0.2182 -0.6808 +43668TIP3 OH241066 7.883 8.042 1.023 0.1495 0.4601 -0.6176 +43668TIP3 H141067 7.900 7.948 1.022 -0.7998 0.2603 0.2743 +43668TIP3 H241068 7.957 8.079 1.072 0.2294 0.1070 -0.4663 +43669TIP3 OH241069 9.620 9.358 1.308 -0.0245 0.1040 0.2042 +43669TIP3 H141070 9.609 9.335 1.400 3.4429 -1.3215 0.4434 +43669TIP3 H241071 9.600 9.451 1.304 0.0687 0.2818 2.5105 +43670TIP3 OH241072 8.027 9.017 1.804 -0.1969 0.0822 0.0702 +43670TIP3 H141073 8.023 9.113 1.808 0.9274 0.2200 -1.2405 +43670TIP3 H241074 7.951 8.988 1.855 -2.6665 1.7404 -2.3514 +43671TIP3 OH241075 0.069 7.730 20.412 0.7246 -0.1631 -0.0582 +43671TIP3 H141076 0.133 7.783 20.365 1.3637 -0.7270 0.1439 +43671TIP3 H241077 0.099 7.732 20.503 -0.5452 0.9813 0.3475 +43672TIP3 OH241078 4.835 3.646 21.395 -0.2187 0.0939 0.1027 +43672TIP3 H141079 4.762 3.609 21.446 -0.2819 0.1017 0.0185 +43672TIP3 H241080 4.793 3.687 21.320 -0.1371 0.2222 0.1266 +43673TIP3 OH241081 6.391 10.784 2.039 0.5362 0.0349 0.5929 +43673TIP3 H141082 6.468 10.787 2.095 0.9520 0.3195 0.0138 +43673TIP3 H241083 6.423 10.808 1.953 -0.2634 0.5230 0.4166 +43674TIP3 OH241084 8.968 6.339 21.936 0.3379 0.1937 -0.2813 +43674TIP3 H141085 8.932 6.252 21.920 -0.6822 0.3238 1.0964 +43674TIP3 H241086 8.895 6.387 21.976 1.2887 1.2802 0.1808 +43675TIP3 OH241087 3.648 6.296 20.702 0.4259 -0.0297 0.0585 +43675TIP3 H141088 3.739 6.270 20.714 1.0627 0.3861 -2.9516 +43675TIP3 H241089 3.643 6.325 20.611 -3.0915 -1.7287 -0.5045 +43676TIP3 OH241090 8.055 5.659 19.728 -0.3666 0.0614 -0.6088 +43676TIP3 H141091 8.098 5.635 19.646 1.2741 -0.3440 0.3284 +43676TIP3 H241092 8.124 5.698 19.781 -1.5992 1.1339 0.2602 +43677TIP3 OH241093 3.152 2.921 21.034 0.1404 0.2639 0.3191 +43677TIP3 H141094 3.135 2.902 21.126 0.1425 -0.5307 0.1573 +43677TIP3 H241095 3.081 2.878 20.987 0.4444 0.2085 -0.0933 +43678TIP3 OH241096 6.639 2.133 0.901 -0.3663 -0.1238 -0.3156 +43678TIP3 H141097 6.664 2.066 0.838 0.1500 -0.7264 0.5055 +43678TIP3 H241098 6.700 2.205 0.885 0.2150 -0.5501 -0.0601 +43679TIP3 OH241099 5.159 8.306 21.823 0.2447 -0.5797 0.4039 +43679TIP3 H141100 5.083 8.259 21.858 -0.6401 0.4694 -0.0433 +43679TIP3 H241101 5.178 8.262 21.740 -0.4294 -0.3262 0.1039 +43680TIP3 OH241102 5.938 3.619 0.941 0.2996 -0.0607 0.6453 +43680TIP3 H141103 5.907 3.706 0.916 0.7574 -0.1083 -0.1111 +43680TIP3 H241104 5.975 3.630 1.028 3.2286 1.2151 -0.6263 +43681TIP3 OH241105 7.496 0.950 2.987 -0.4671 1.1051 0.2379 +43681TIP3 H141106 7.424 0.891 3.012 0.5978 -0.3131 0.0735 +43681TIP3 H241107 7.554 0.950 3.063 -0.5035 2.0272 0.2673 +43682TIP3 OH241108 4.346 4.340 2.109 -0.5205 0.2944 0.4128 +43682TIP3 H141109 4.325 4.353 2.017 0.8394 2.0752 0.3046 +43682TIP3 H241110 4.332 4.246 2.123 -3.0562 0.3601 -0.9481 +43683TIP3 OH241111 5.547 9.704 2.285 0.2645 -0.6986 0.1674 +43683TIP3 H141112 5.565 9.695 2.379 -0.2815 -0.4293 0.3018 +43683TIP3 H241113 5.452 9.700 2.278 0.3357 -1.5345 -0.4738 +43684TIP3 OH241114 6.207 9.804 22.248 -0.3794 -0.5490 0.0793 +43684TIP3 H141115 6.134 9.829 22.305 0.0234 -1.3303 0.9579 +43684TIP3 H241116 6.171 9.813 22.159 -0.8879 1.0671 0.4147 +43685TIP3 OH241117 3.746 3.613 0.732 0.3271 -0.0594 0.3251 +43685TIP3 H141118 3.756 3.595 0.639 0.1815 1.6134 -0.0386 +43685TIP3 H241119 3.712 3.531 0.769 1.9675 -1.3080 -0.7767 +43686TIP3 OH241120 6.533 8.411 1.025 0.0646 0.3370 -0.1736 +43686TIP3 H141121 6.524 8.371 0.939 0.4982 1.2580 -0.6701 +43686TIP3 H241122 6.529 8.338 1.087 0.3611 -0.4055 -1.0131 +43687TIP3 OH241123 1.992 5.246 20.744 0.2056 0.1408 -0.0645 +43687TIP3 H141124 2.011 5.316 20.806 1.0174 -1.3224 1.4415 +43687TIP3 H241125 1.908 5.269 20.705 -1.1264 0.4078 2.7402 +43688TIP3 OH241126 5.150 7.506 0.531 -0.3018 -0.0023 -0.4802 +43688TIP3 H141127 5.069 7.484 0.486 -0.4455 0.5483 -0.4949 +43688TIP3 H241128 5.196 7.564 0.471 0.0678 -0.2409 -0.4331 +43689TIP3 OH241129 4.970 8.313 1.281 0.4411 -0.3291 0.0727 +43689TIP3 H141130 4.949 8.301 1.374 1.1545 -0.3509 0.2424 +43689TIP3 H241131 5.028 8.389 1.280 -0.3027 0.2360 -0.4668 +43690TIP3 OH241132 7.133 6.175 21.879 0.1688 0.2837 -0.1925 +43690TIP3 H141133 7.165 6.174 21.789 1.7431 1.9118 0.2954 +43690TIP3 H241134 7.097 6.263 21.890 -0.6634 -0.1424 0.5682 +43691TIP3 OH241135 2.747 1.179 3.047 0.2176 0.2415 0.1324 +43691TIP3 H141136 2.836 1.144 3.034 -0.0320 -0.4270 0.1833 +43691TIP3 H241137 2.703 1.160 2.964 0.2959 1.1116 -0.1109 +43692TIP3 OH241138 1.094 7.900 0.237 -0.0124 0.2428 1.0160 +43692TIP3 H141139 1.155 7.962 0.276 -0.2954 -0.0477 1.9388 +43692TIP3 H241140 1.150 7.838 0.191 0.3077 0.7649 0.6877 +43693TIP3 OH241141 1.561 3.648 19.896 0.2286 0.2118 -0.2755 +43693TIP3 H141142 1.481 3.612 19.934 0.1549 0.6637 0.0069 +43693TIP3 H241143 1.591 3.581 19.834 -0.0150 -0.2385 0.0888 +43694TIP3 OH241144 1.580 8.100 21.684 0.5172 0.9612 -0.1703 +43694TIP3 H141145 1.511 8.036 21.697 -1.3956 2.7202 -1.1585 +43694TIP3 H241146 1.659 8.058 21.720 -0.8569 -1.4323 0.2364 +43695TIP3 OH241147 3.688 6.013 20.720 0.0664 0.1290 0.0958 +43695TIP3 H141148 3.664 5.980 20.806 1.2309 -0.7885 0.0968 +43695TIP3 H241149 3.645 6.098 20.713 -2.9754 -1.2768 0.1480 +43696TIP3 OH241150 9.499 3.470 19.865 -0.1640 -0.6223 1.0072 +43696TIP3 H141151 9.440 3.419 19.809 -0.7993 0.9795 0.1673 +43696TIP3 H241152 9.583 3.426 19.858 -0.4230 -0.9109 -0.5727 +43697TIP3 OH241153 8.935 10.447 22.177 -0.3867 0.1619 0.3802 +43697TIP3 H141154 8.859 10.491 22.214 0.8565 1.4210 1.5368 +43697TIP3 H241155 9.010 10.492 22.215 0.9737 -0.0217 -1.9070 +43698TIP3 OH241156 5.239 7.564 20.403 -0.3925 0.3993 -0.3776 +43698TIP3 H141157 5.239 7.469 20.413 1.8772 0.3893 0.0075 +43698TIP3 H241158 5.150 7.584 20.373 -0.8732 -1.8497 -0.6952 +43699TIP3 OH241159 10.339 1.418 3.773 0.4805 -0.3095 0.4452 +43699TIP3 H141160 10.334 1.482 3.844 -2.3138 1.3040 -1.0193 +43699TIP3 H241161 10.373 1.467 3.698 2.4627 -1.7384 0.3389 +43700TIP3 OH241162 9.149 2.819 3.268 -0.1113 -0.3633 0.0188 +43700TIP3 H141163 9.231 2.776 3.243 -0.6200 -0.4618 -1.6072 +43700TIP3 H241164 9.087 2.793 3.200 -1.0395 1.0950 0.2731 +43701TIP3 OH241165 6.082 4.990 20.182 0.4475 0.5144 0.2567 +43701TIP3 H141166 6.045 5.027 20.102 -0.5227 2.7588 1.6128 +43701TIP3 H241167 6.154 5.049 20.204 2.7576 -1.8372 -0.5105 +43702TIP3 OH241168 4.802 4.680 20.764 0.2044 0.5211 0.4780 +43702TIP3 H141169 4.848 4.597 20.770 -0.2747 0.0698 -1.5256 +43702TIP3 H241170 4.718 4.664 20.807 -0.1919 -0.2852 -0.5648 +43703TIP3 OH241171 0.827 0.345 21.866 0.5090 0.9569 -0.6461 +43703TIP3 H141172 0.874 0.359 21.948 1.7888 0.9774 -1.3532 +43703TIP3 H241173 0.831 0.250 21.852 -2.0626 0.5869 0.6298 +43704TIP3 OH241174 7.982 0.141 19.081 0.3089 0.5174 -0.2008 +43704TIP3 H141175 7.994 0.232 19.107 0.9109 0.8170 -1.4479 +43704TIP3 H241176 7.924 0.145 19.005 -0.9787 -0.2877 0.6946 +43705TIP3 OH241177 5.519 2.851 3.052 0.1036 0.2374 0.3025 +43705TIP3 H141178 5.612 2.858 3.030 0.5007 -1.6544 1.2136 +43705TIP3 H241179 5.496 2.761 3.031 -0.8650 -0.0581 2.4300 +43706TIP3 OH241180 2.218 0.634 19.509 -0.2916 0.1884 -0.0657 +43706TIP3 H141181 2.261 0.720 19.501 0.9762 -0.3783 0.4228 +43706TIP3 H241182 2.172 0.639 19.593 1.3105 -0.2428 0.8672 +43707TIP3 OH241183 10.518 4.544 -0.003 0.1595 0.1676 -0.3260 +43707TIP3 H141184 10.527 4.568 0.089 -0.7301 1.0559 -0.4533 +43707TIP3 H241185 10.601 4.571 -0.043 0.5058 -0.1265 0.1863 +43708TIP3 OH241186 5.385 3.011 21.578 0.5266 -0.0541 -0.1472 +43708TIP3 H141187 5.323 3.014 21.651 0.1789 0.8455 -0.4553 +43708TIP3 H241188 5.469 2.993 21.619 0.4260 0.9687 0.5477 +43709TIP3 OH241189 8.068 9.200 19.386 -0.1050 -0.3774 -0.1391 +43709TIP3 H141190 8.150 9.151 19.376 1.4231 2.0373 -0.4003 +43709TIP3 H241191 8.015 9.173 19.311 1.4849 -0.2461 -1.3734 +43710TIP3 OH241192 0.697 4.445 21.638 -0.4568 -0.0871 -0.3308 +43710TIP3 H141193 0.615 4.488 21.663 0.6265 1.2829 1.0630 +43710TIP3 H241194 0.754 4.457 21.713 1.4202 0.0142 -1.7042 +43711TIP3 OH241195 0.969 2.970 20.733 -0.4862 0.4634 -0.5732 +43711TIP3 H141196 0.972 2.990 20.827 0.6307 4.3017 -1.2618 +43711TIP3 H241197 1.017 2.888 20.725 -0.2519 0.2270 2.1446 +43712TIP3 OH241198 7.338 3.119 2.791 -0.4228 0.2696 0.1757 +43712TIP3 H141199 7.375 3.109 2.703 0.2631 0.3396 0.4503 +43712TIP3 H241200 7.309 3.210 2.795 1.2067 0.8074 0.6302 +43713TIP3 OH241201 5.504 10.995 1.341 -0.6554 0.2802 0.3093 +43713TIP3 H141202 5.557 11.055 1.288 -1.1053 -0.5905 -1.1887 +43713TIP3 H241203 5.420 11.041 1.353 -1.0799 -0.1140 -1.0251 +43714TIP3 OH241204 3.928 1.606 21.779 -0.2999 0.4835 -0.0832 +43714TIP3 H141205 4.002 1.584 21.722 -0.2731 0.4448 -0.0337 +43714TIP3 H241206 3.874 1.664 21.726 0.0316 0.9295 0.0577 +43715TIP3 OH241207 6.496 3.498 3.061 -0.0233 0.1480 -0.2365 +43715TIP3 H141208 6.482 3.571 3.000 -1.3957 0.7790 0.7859 +43715TIP3 H241209 6.579 3.519 3.104 -1.2064 2.0795 1.2688 +43716TIP3 OH241210 0.781 8.423 0.534 0.4192 0.7260 -0.1370 +43716TIP3 H141211 0.866 8.436 0.494 1.4503 0.6426 1.8766 +43716TIP3 H241212 0.799 8.417 0.628 -1.6192 -0.8311 0.2417 +43717TIP3 OH241213 2.391 11.532 2.755 0.3338 -0.3046 -0.3065 +43717TIP3 H141214 2.410 11.472 2.827 -2.1655 -0.4222 0.3678 +43717TIP3 H241215 2.474 11.542 2.709 2.3352 0.5335 3.1181 +43718TIP3 OH241216 6.798 6.165 2.287 -0.2333 -0.9649 0.3429 +43718TIP3 H141217 6.827 6.255 2.305 -0.1991 -1.2309 1.7107 +43718TIP3 H241218 6.861 6.110 2.334 -0.4723 -1.6995 -0.1803 +43719TIP3 OH241219 9.561 11.367 20.235 0.3340 -0.0878 -0.0355 +43719TIP3 H141220 9.608 11.348 20.153 -0.4505 2.1625 -1.1024 +43719TIP3 H241221 9.577 11.460 20.250 -1.2510 0.0124 1.2545 +43720TIP3 OH241222 2.666 6.300 20.569 -0.0071 0.1349 -0.0925 +43720TIP3 H141223 2.691 6.386 20.602 1.1037 -0.0168 -0.5132 +43720TIP3 H241224 2.683 6.304 20.475 1.9043 -1.1303 0.1403 +43721TIP3 OH241225 10.479 2.299 2.450 0.2482 -0.0425 0.2716 +43721TIP3 H141226 10.549 2.238 2.429 2.5573 2.0541 1.3695 +43721TIP3 H241227 10.467 2.350 2.370 0.0555 -0.2805 0.1440 +43722TIP3 OH241228 4.146 7.783 21.209 0.0397 -0.1093 0.0278 +43722TIP3 H141229 4.077 7.814 21.150 0.8889 1.2777 -0.2961 +43722TIP3 H241230 4.117 7.811 21.296 0.0629 0.2388 -0.0731 +43723TIP3 OH241231 9.311 1.045 21.424 -0.0840 -0.2711 0.0652 +43723TIP3 H141232 9.374 1.018 21.357 1.3314 1.3161 0.6845 +43723TIP3 H241233 9.243 1.091 21.375 0.1957 -0.3752 -0.4277 +43724TIP3 OH241234 0.961 0.870 22.249 0.3723 0.1609 -0.6264 +43724TIP3 H141235 0.985 0.962 22.240 -0.6104 0.9318 3.0818 +43724TIP3 H241236 1.027 0.833 22.307 -0.6959 -0.7669 0.0283 +43725TIP3 OH241237 6.532 10.684 2.838 -0.0645 -0.1998 0.2517 +43725TIP3 H141238 6.583 10.755 2.877 -0.7827 0.1873 0.5132 +43725TIP3 H241239 6.457 10.729 2.798 -0.4081 -0.7924 0.2314 +43726TIP3 OH241240 7.760 1.493 19.273 -0.0731 -1.0027 -0.1248 +43726TIP3 H141241 7.799 1.548 19.206 1.5100 -0.4241 1.2108 +43726TIP3 H241242 7.672 1.529 19.286 0.4375 0.3207 -0.2584 +43727TIP3 OH241243 8.347 7.554 19.474 0.1539 0.1691 -0.0724 +43727TIP3 H141244 8.419 7.616 19.470 -0.0034 0.3960 0.5852 +43727TIP3 H241245 8.382 7.478 19.521 0.5181 -0.4896 -1.3590 +43728TIP3 OH241246 5.756 7.840 0.404 -0.6914 0.3139 -0.5376 +43728TIP3 H141247 5.691 7.883 0.459 -1.1973 -0.6767 -0.3401 +43728TIP3 H241248 5.837 7.844 0.454 -0.7863 0.8124 -0.4185 +43729TIP3 OH241249 6.647 11.452 19.175 -0.1791 -0.4575 -0.1083 +43729TIP3 H141250 6.665 11.473 19.084 -1.5477 0.5508 -0.1719 +43729TIP3 H241251 6.734 11.449 19.217 0.3825 0.1554 -1.1981 +43730TIP3 OH241252 1.606 8.271 19.978 0.2090 0.2621 0.1284 +43730TIP3 H141253 1.593 8.206 19.910 0.4130 0.4542 -0.0960 +43730TIP3 H241254 1.691 8.251 20.015 -0.2627 -0.3636 0.9026 +43731TIP3 OH241255 10.063 2.013 0.158 0.1378 0.0778 0.4879 +43731TIP3 H141256 9.984 1.970 0.126 0.9409 -1.8044 0.8695 +43731TIP3 H241257 10.126 2.002 0.088 0.3714 0.5916 0.6188 +43732TIP3 OH241258 0.632 3.354 20.517 0.3506 -0.1063 -0.5196 +43732TIP3 H141259 0.666 3.308 20.439 0.9537 -2.7622 1.1831 +43732TIP3 H241260 0.681 3.316 20.590 -0.4991 1.9884 1.2269 +43733TIP3 OH241261 2.894 10.018 20.977 -0.6953 0.2753 -0.1152 +43733TIP3 H141262 2.911 10.034 21.070 2.1180 -1.2591 -0.2532 +43733TIP3 H241263 2.921 10.100 20.934 0.4762 0.0917 0.2404 +43734TIP3 OH241264 4.099 0.400 0.975 0.2620 0.2906 0.3627 +43734TIP3 H141265 4.104 0.334 1.044 0.9502 0.0377 0.0843 +43734TIP3 H241266 4.064 0.353 0.900 3.9150 -0.7402 -0.9006 +43735TIP3 OH241267 6.475 10.162 20.082 0.7226 0.0694 -0.4743 +43735TIP3 H141268 6.462 10.235 20.021 -1.7244 1.0125 1.0301 +43735TIP3 H241269 6.514 10.203 20.160 0.2312 -0.3964 0.0263 +43736TIP3 OH241270 8.641 3.816 0.124 -0.4716 -0.0151 0.6469 +43736TIP3 H141271 8.681 3.779 0.045 -0.3384 0.3022 0.5663 +43736TIP3 H241272 8.622 3.740 0.179 -0.4132 -0.2234 0.3782 +43737TIP3 OH241273 5.082 1.699 12.258 0.3301 0.2800 -0.0571 +43737TIP3 H141274 5.100 1.772 12.318 -1.0145 -0.2490 1.0450 +43737TIP3 H241275 5.151 1.636 12.276 -0.0112 0.1637 0.8968 +43738TIP3 OH241276 1.095 6.452 20.489 -0.5651 0.6004 0.4810 +43738TIP3 H141277 1.147 6.459 20.569 0.5127 -0.3988 -0.0974 +43738TIP3 H241278 1.017 6.506 20.506 -1.4277 -1.2441 3.0360 +43739TIP3 OH241279 2.548 2.299 19.554 0.3287 -0.1236 0.4305 +43739TIP3 H141280 2.631 2.345 19.546 0.5911 -0.4486 1.1970 +43739TIP3 H241281 2.547 2.265 19.644 -0.1206 -1.0904 0.0837 +43740TIP3 OH241282 3.401 6.383 19.658 -0.7933 -0.1693 0.5582 +43740TIP3 H141283 3.447 6.359 19.738 1.0487 2.7981 0.5339 +43740TIP3 H241284 3.315 6.342 19.667 -0.5519 -0.2348 3.8907 +43741TIP3 OH241285 4.436 9.595 21.528 -0.2791 -0.4451 -0.3575 +43741TIP3 H141286 4.353 9.561 21.563 -0.0360 -1.4285 -0.7194 +43741TIP3 H241287 4.435 9.571 21.436 1.7293 -3.1822 0.2209 +43742TIP3 OH241288 1.223 6.543 0.150 0.4853 0.1278 -0.1417 +43742TIP3 H141289 1.193 6.633 0.161 0.7547 0.1917 0.0822 +43742TIP3 H241290 1.145 6.490 0.168 0.5302 0.2864 0.5752 +43743TIP3 OH241291 0.118 0.554 10.841 0.0572 0.1280 0.0909 +43743TIP3 H141292 0.029 0.553 10.806 -1.3460 0.0548 3.3318 +43743TIP3 H241293 0.173 0.526 10.768 -2.6807 -0.8829 -1.7227 +43744TIP3 OH241294 10.244 0.648 2.554 0.5799 0.4246 -0.0271 +43744TIP3 H141295 10.263 0.579 2.618 1.0490 -0.0486 -0.6683 +43744TIP3 H241296 10.220 0.724 2.608 -1.2921 -0.5907 0.6705 +43745TIP3 OH241297 5.138 6.381 3.496 0.2922 -0.5483 0.3800 +43745TIP3 H141298 5.149 6.476 3.491 -0.1929 -0.2999 2.7543 +43745TIP3 H241299 5.211 6.346 3.445 1.2957 1.0920 0.5993 +43746TIP3 OH241300 7.771 7.435 0.590 -0.1409 -0.6171 0.1817 +43746TIP3 H141301 7.780 7.511 0.531 -1.5445 -2.0733 -2.0689 +43746TIP3 H241302 7.687 7.448 0.633 -0.1697 -0.6525 0.1370 +43747TIP3 OH241303 4.941 11.513 19.386 -0.1571 0.2106 0.6952 +43747TIP3 H141304 4.955 11.597 19.429 2.3703 0.7462 -0.9257 +43747TIP3 H241305 4.947 11.533 19.292 0.8258 -1.8088 0.2721 +43748TIP3 OH241306 6.130 0.632 0.463 -0.5038 -0.3940 0.1889 +43748TIP3 H141307 6.161 0.718 0.491 -0.1213 -0.8846 1.3110 +43748TIP3 H241308 6.083 0.597 0.539 1.5647 -2.2488 0.6934 +43749TIP3 OH241309 3.425 9.826 20.988 0.0431 0.0308 -0.5673 +43749TIP3 H141310 3.346 9.855 21.032 -0.6582 -0.6833 -1.3233 +43749TIP3 H241311 3.413 9.732 20.976 1.1304 -0.1385 -0.4492 +43750TIP3 OH241312 9.863 10.465 21.497 0.1541 -0.5321 0.0167 +43750TIP3 H141313 9.825 10.387 21.456 -1.6141 0.2633 0.0905 +43750TIP3 H241314 9.802 10.535 21.478 1.6557 0.8539 0.0595 +43751TIP3 OH241315 1.765 0.520 2.573 -0.0581 -0.0815 -0.2705 +43751TIP3 H141316 1.700 0.589 2.562 -0.9812 -0.4759 2.1888 +43751TIP3 H241317 1.717 0.448 2.613 1.8882 -0.3012 1.8543 +43752TIP3 OH241318 2.417 4.215 3.125 0.6395 -0.4756 0.3519 +43752TIP3 H141319 2.455 4.266 3.054 -0.4725 -0.5281 -0.3028 +43752TIP3 H241320 2.474 4.138 3.132 -0.5773 -1.7615 -2.2118 +43753TIP3 OH241321 4.313 8.496 10.850 -0.1451 0.2305 -0.1747 +43753TIP3 H141322 4.349 8.408 10.863 1.5087 1.0887 1.5734 +43753TIP3 H241323 4.285 8.524 10.937 -1.0652 1.2841 -0.7824 +43754TIP3 OH241324 1.307 11.129 2.353 -0.0374 -0.2141 -0.3734 +43754TIP3 H141325 1.383 11.095 2.401 -0.7138 -0.3228 0.6350 +43754TIP3 H241326 1.232 11.090 2.396 -0.7308 0.8702 -0.5705 +43755TIP3 OH241327 4.515 2.773 0.891 -0.4754 0.0709 -0.0650 +43755TIP3 H141328 4.486 2.857 0.857 -0.3822 0.0633 -0.1618 +43755TIP3 H241329 4.437 2.718 0.889 -0.7732 0.4378 0.8892 +43756TIP3 OH241330 1.882 7.878 2.986 0.4586 0.2106 0.1550 +43756TIP3 H141331 1.789 7.863 2.971 0.9144 0.1019 -3.1532 +43756TIP3 H241332 1.890 7.973 2.994 0.2511 0.3796 -1.4353 +43757TIP3 OH241333 3.298 9.206 4.155 0.0992 -0.1880 -0.6493 +43757TIP3 H141334 3.351 9.232 4.080 1.6409 0.3791 0.5848 +43757TIP3 H241335 3.209 9.236 4.133 0.2886 -0.9954 -2.6823 +43758TIP3 OH241336 2.709 10.355 22.422 -0.4263 -0.2297 -0.0576 +43758TIP3 H141337 2.796 10.315 22.418 -0.4538 -0.2871 -0.0898 +43758TIP3 H241338 2.649 10.281 22.415 -0.5073 -0.0118 -2.8203 +43759TIP3 OH241339 4.661 5.728 19.233 0.1360 0.1911 -0.1161 +43759TIP3 H141340 4.695 5.696 19.149 -0.2245 -0.5168 0.0030 +43759TIP3 H241341 4.697 5.816 19.241 1.6512 -0.4022 -0.1553 +43760TIP3 OH241342 3.224 1.483 1.461 -0.6828 0.5108 0.1191 +43760TIP3 H141343 3.285 1.488 1.387 0.6124 0.8852 1.1841 +43760TIP3 H241344 3.258 1.412 1.516 -2.5672 -0.8890 -0.4111 +43761TIP3 OH241345 7.891 7.212 1.697 -0.4411 0.5179 -0.1969 +43761TIP3 H141346 7.985 7.227 1.700 -0.2655 -0.2805 -1.2263 +43761TIP3 H241347 7.878 7.131 1.747 -0.4613 0.1678 -0.7557 +43762TIP3 OH241348 3.385 4.138 0.555 0.9942 -0.0920 0.4033 +43762TIP3 H141349 3.308 4.186 0.584 0.6316 -2.4357 3.9643 +43762TIP3 H241350 3.350 4.065 0.505 1.0662 -0.1090 0.3782 +43763TIP3 OH241351 3.319 10.405 19.595 -0.5509 -0.2713 -0.3990 +43763TIP3 H141352 3.353 10.334 19.540 -1.7300 -0.2861 -1.1411 +43763TIP3 H241353 3.387 10.473 19.590 0.4856 -1.2409 0.1475 +43764TIP3 OH241354 6.629 0.905 3.272 -0.0905 -0.1023 -0.1557 +43764TIP3 H141355 6.723 0.914 3.257 -0.3098 -1.3179 -2.8050 +43764TIP3 H241356 6.622 0.859 3.355 1.6815 -0.6449 -0.2673 +43765TIP3 OH241357 3.643 2.170 21.799 -0.1276 0.4890 0.5075 +43765TIP3 H141358 3.610 2.080 21.794 0.8872 -0.0474 2.1882 +43765TIP3 H241359 3.570 2.225 21.770 -0.8231 -0.8592 -0.3977 +43766TIP3 OH241360 0.466 0.326 21.352 0.4354 0.0143 0.0529 +43766TIP3 H141361 0.491 0.237 21.377 -0.2878 0.1637 1.4367 +43766TIP3 H241362 0.532 0.353 21.288 0.4124 -1.6675 -0.7168 +43767TIP3 OH241363 7.252 6.415 0.726 -0.2295 -0.4592 0.0008 +43767TIP3 H141364 7.285 6.401 0.638 -0.3807 -0.3216 -0.0767 +43767TIP3 H241365 7.210 6.501 0.724 -0.9131 -0.7874 0.0020 +43768TIP3 OH241366 6.127 2.498 1.198 0.0547 -0.0026 0.2651 +43768TIP3 H141367 6.089 2.583 1.219 0.7730 0.3211 0.2808 +43768TIP3 H241368 6.056 2.450 1.156 -0.0566 0.9864 -0.7184 +43769TIP3 OH241369 10.918 7.816 21.252 0.0821 -0.2492 0.0617 +43769TIP3 H141370 10.901 7.722 21.245 -0.5155 -0.2773 1.5007 +43769TIP3 H241371 10.871 7.854 21.178 1.1334 -1.1443 -1.1177 +43770TIP3 OH241372 7.954 3.171 2.509 -0.5910 -0.6410 0.4953 +43770TIP3 H141373 7.992 3.227 2.576 -2.5925 0.5956 0.6910 +43770TIP3 H241374 7.953 3.224 2.430 0.2218 -1.4991 -0.1167 +43771TIP3 OH241375 7.293 5.370 2.501 -0.0559 -0.5881 -0.7800 +43771TIP3 H141376 7.305 5.358 2.407 1.0579 -2.6237 -0.4376 +43771TIP3 H241377 7.340 5.451 2.521 -0.3219 -0.1232 -1.9783 +43772TIP3 OH241378 0.055 9.155 1.625 0.0233 -0.0402 -0.3405 +43772TIP3 H141379 -0.016 9.116 1.676 0.2132 -1.1012 -0.8744 +43772TIP3 H241380 0.063 9.099 1.548 0.6663 0.7478 -0.8616 +43773TIP3 OH241381 10.880 8.195 20.085 0.0146 0.2587 0.4026 +43773TIP3 H141382 10.875 8.260 20.015 0.0819 0.5028 0.6201 +43773TIP3 H241383 10.789 8.180 20.110 0.0026 0.3197 0.3952 +43774TIP3 OH241384 7.268 11.504 1.382 0.2057 -0.2570 -0.0689 +43774TIP3 H141385 7.315 11.493 1.465 1.3212 -2.0600 -0.8690 +43774TIP3 H241386 7.332 11.541 1.322 -0.0025 -0.7473 -0.6149 +43775TIP3 OH241387 1.963 1.529 18.241 -0.2384 -0.2899 -0.8391 +43775TIP3 H141388 1.979 1.438 18.265 1.6903 0.6313 1.9019 +43775TIP3 H241389 1.868 1.541 18.252 -0.1811 -1.3668 1.3877 +43776TIP3 OH241390 0.998 3.369 20.754 0.2086 -0.0617 0.4916 +43776TIP3 H141391 0.912 3.374 20.797 0.1258 0.3361 0.2792 +43776TIP3 H241392 0.978 3.366 20.660 0.3642 -1.4788 0.4830 +43777TIP3 OH241393 1.610 7.080 3.227 -0.5599 0.0437 -0.2249 +43777TIP3 H141394 1.549 7.105 3.297 0.6176 0.1404 0.8244 +43777TIP3 H241395 1.653 7.001 3.260 -0.6077 -0.4225 -1.2503 +43778TIP3 OH241396 3.063 2.893 22.051 0.5544 0.2355 -0.0199 +43778TIP3 H141397 3.099 2.971 22.009 -0.5427 0.5317 -0.4506 +43778TIP3 H241398 3.136 2.832 22.055 1.4199 1.2730 0.2943 +43779TIP3 OH241399 8.183 2.105 3.980 0.7987 0.0688 -0.1792 +43779TIP3 H141400 8.109 2.164 3.965 0.1952 -0.4053 0.9273 +43779TIP3 H241401 8.240 2.121 3.904 -0.6301 0.0953 -1.2952 +43780TIP3 OH241402 1.837 3.486 0.836 0.1538 0.2846 0.0806 +43780TIP3 H141403 1.802 3.553 0.776 0.5081 0.1510 -0.2859 +43780TIP3 H241404 1.822 3.403 0.791 -2.1192 -0.1080 1.4250 +43781TIP3 OH241405 4.550 10.215 19.513 0.3027 -0.0015 -0.9524 +43781TIP3 H141406 4.581 10.250 19.430 -2.8213 3.0433 -1.0711 +43781TIP3 H241407 4.466 10.174 19.492 0.1676 -0.5276 0.4819 +43782TIP3 OH241408 3.250 7.982 19.831 -0.3141 0.4420 -0.3872 +43782TIP3 H141409 3.267 7.977 19.925 -1.5571 0.8658 -0.1165 +43782TIP3 H241410 3.242 7.890 19.804 0.4819 0.3014 -0.1784 +43783TIP3 OH241411 1.629 0.045 21.674 0.4054 -0.0047 -0.3094 +43783TIP3 H141412 1.664 0.075 21.758 1.8183 -0.9912 -0.5133 +43783TIP3 H241413 1.658 0.110 21.611 1.3043 -0.4337 -0.3604 +43784TIP3 OH241414 4.360 8.633 20.345 0.0645 -0.0265 0.1143 +43784TIP3 H141415 4.343 8.575 20.419 -1.0999 -0.4663 -0.4764 +43784TIP3 H241416 4.280 8.685 20.337 0.4865 0.5561 -0.3501 +43785TIP3 OH241417 0.431 4.965 0.865 -0.3858 0.3344 -0.3865 +43785TIP3 H141418 0.509 4.910 0.857 -0.2022 0.6913 -1.0473 +43785TIP3 H241419 0.464 5.049 0.896 -0.4948 0.5320 -0.8111 +43786TIP3 OH241420 6.609 2.278 21.917 0.0345 -0.2440 0.1534 +43786TIP3 H141421 6.664 2.315 21.849 0.0649 0.4020 0.5175 +43786TIP3 H241422 6.588 2.352 21.974 0.2421 -0.8197 1.0072 +43787TIP3 OH241423 7.801 0.575 20.447 0.4264 -0.3398 0.0092 +43787TIP3 H141424 7.791 0.609 20.358 0.9035 -0.4048 -0.0703 +43787TIP3 H241425 7.824 0.652 20.499 0.4663 -0.3607 0.0227 +43788TIP3 OH241426 3.678 0.896 21.569 -0.1581 -0.6616 0.1456 +43788TIP3 H141427 3.620 0.964 21.535 -1.2433 -1.8430 -0.4789 +43788TIP3 H241428 3.740 0.881 21.498 0.4530 0.0753 0.5185 +43789TIP3 OH241429 5.001 3.357 20.803 -0.1642 0.4168 -0.3635 +43789TIP3 H141430 4.977 3.434 20.855 0.4300 0.5948 -0.3491 +43789TIP3 H241431 4.947 3.286 20.839 -0.9587 0.8938 -0.6003 +43790TIP3 OH241432 11.200 3.016 1.389 -0.3086 -0.6471 0.1480 +43790TIP3 H141433 11.273 2.971 1.431 0.4234 0.0466 -0.3504 +43790TIP3 H241434 11.130 3.016 1.454 0.5366 -0.2664 1.0649 +43791TIP3 OH241435 7.224 4.613 2.648 0.3388 -0.2052 0.4662 +43791TIP3 H141436 7.223 4.531 2.600 -0.3401 1.0356 -1.7664 +43791TIP3 H241437 7.312 4.649 2.634 -0.5737 1.2801 -2.0021 +43792TIP3 OH241438 2.524 9.678 2.154 0.9653 -0.2939 0.0507 +43792TIP3 H141439 2.459 9.611 2.134 2.0802 -1.2029 -0.5969 +43792TIP3 H241440 2.591 9.669 2.086 0.3272 2.6420 -1.1572 +43793TIP3 OH241441 1.297 2.680 19.757 0.2526 -0.3708 0.0975 +43793TIP3 H141442 1.376 2.638 19.791 -0.0632 0.5773 2.1306 +43793TIP3 H241443 1.290 2.761 19.806 -2.3778 -0.7560 0.4847 +43794TIP3 OH241444 3.146 11.532 2.873 -0.1022 0.3912 0.2750 +43794TIP3 H141445 3.134 11.624 2.850 -1.2381 -0.5589 -3.8418 +43794TIP3 H241446 3.231 11.509 2.836 -0.7840 -0.6503 -0.7112 +43795TIP3 OH241447 10.132 7.860 19.500 0.3484 0.0538 -0.0162 +43795TIP3 H141448 10.094 7.791 19.554 -0.9625 0.5412 -0.2820 +43795TIP3 H241449 10.111 7.941 19.546 0.2094 0.4011 -0.6823 +43796TIP3 OH241450 6.836 1.769 20.007 0.6379 -0.1247 0.3999 +43796TIP3 H141451 6.850 1.679 19.979 0.6875 -0.3369 1.1057 +43796TIP3 H241452 6.757 1.766 20.062 0.6849 0.2479 0.4919 +43797TIP3 OH241453 6.765 2.751 1.199 -0.0612 0.7116 -0.1631 +43797TIP3 H141454 6.819 2.691 1.249 -1.2349 0.7895 1.2504 +43797TIP3 H241455 6.737 2.700 1.122 -0.1781 -0.2026 0.4727 +43798TIP3 OH241456 5.246 6.022 0.671 0.1101 -0.9238 0.6874 +43798TIP3 H141457 5.335 5.988 0.664 0.3923 0.0828 -1.4022 +43798TIP3 H241458 5.203 5.965 0.734 1.4181 -3.2190 -0.3957 +43799TIP3 OH241459 7.481 5.455 18.887 0.6304 0.0463 0.2834 +43799TIP3 H141460 7.500 5.406 18.966 -0.9091 0.6711 1.0920 +43799TIP3 H241461 7.484 5.390 18.817 1.9055 -0.5321 0.8563 +43800TIP3 OH241462 6.027 8.803 21.624 0.0794 -0.0114 -0.0658 +43800TIP3 H141463 5.967 8.754 21.679 -1.6947 0.1396 -1.7790 +43800TIP3 H241464 5.989 8.891 21.618 -0.6134 -0.3906 -2.6205 +43801TIP3 OH241465 5.741 10.972 3.895 0.0990 -0.2708 -0.0664 +43801TIP3 H141466 5.742 11.007 3.984 -0.2869 -1.0972 0.2730 +43801TIP3 H241467 5.830 10.942 3.880 0.1644 -0.1286 0.0348 +43802TIP3 OH241468 8.944 1.846 1.818 0.5164 -0.1146 0.1822 +43802TIP3 H141469 9.007 1.792 1.771 -1.7711 -1.5948 -1.3655 +43802TIP3 H241470 8.901 1.898 1.750 1.4865 2.5680 1.4428 +43803TIP3 OH241471 0.890 2.357 20.500 0.4250 0.2202 -0.2323 +43803TIP3 H141472 0.903 2.451 20.488 0.2286 0.5491 1.8413 +43803TIP3 H241473 0.950 2.333 20.570 0.8000 -1.3221 -1.0278 +43804TIP3 OH241474 4.776 11.349 18.672 -0.3027 -0.3463 0.4277 +43804TIP3 H141475 4.849 11.288 18.665 0.6718 0.9506 -1.5575 +43804TIP3 H241476 4.707 11.311 18.619 -0.5612 -0.8900 1.1541 +43805TIP3 OH241477 8.611 5.120 19.888 0.2872 0.3428 -0.2741 +43805TIP3 H141478 8.702 5.100 19.868 0.5287 -2.4789 2.7920 +43805TIP3 H241479 8.615 5.197 19.945 0.8719 -0.2852 0.5504 +43806TIP3 OH241480 4.667 8.852 0.326 -0.3269 0.2008 -0.5054 +43806TIP3 H141481 4.575 8.868 0.307 -0.3550 0.7273 0.0708 +43806TIP3 H241482 4.713 8.928 0.291 -0.2344 0.5057 0.2748 +43807TIP3 OH241483 0.778 8.059 0.317 0.1018 0.4394 -0.1749 +43807TIP3 H141484 0.722 7.998 0.365 0.5348 -1.5608 -2.0273 +43807TIP3 H241485 0.720 8.101 0.254 0.4592 -1.0825 -1.5891 +43808TIP3 OH241486 6.436 10.142 3.074 0.3505 -0.2328 -0.3350 +43808TIP3 H141487 6.345 10.145 3.106 1.2464 0.2497 2.4503 +43808TIP3 H241488 6.472 10.062 3.113 2.0949 1.4676 1.8369 +43809TIP3 OH241489 11.224 2.019 21.366 0.1608 -0.1056 0.3334 +43809TIP3 H141490 11.163 2.051 21.300 0.7642 -0.1577 -0.2560 +43809TIP3 H241491 11.168 1.994 21.440 -0.6341 -1.2235 -0.6160 +43810TIP3 OH241492 8.750 10.068 21.726 0.4827 -0.4063 -0.1962 +43810TIP3 H141493 8.712 10.142 21.773 -1.0854 -0.1592 -1.7635 +43810TIP3 H241494 8.755 10.097 21.635 1.5444 -1.5826 -0.5326 +43811TIP3 OH241495 1.998 5.327 19.726 -0.5054 0.2154 -0.8237 +43811TIP3 H141496 1.997 5.387 19.801 -2.7087 0.6168 -1.1075 +43811TIP3 H241497 2.012 5.241 19.765 0.8972 0.6825 -0.2287 +43812TIP3 OH241498 8.165 6.955 20.895 -0.1538 -0.0430 -0.6225 +43812TIP3 H141499 8.158 6.867 20.931 -0.6167 -0.1846 -1.0461 +43812TIP3 H241500 8.124 7.012 20.961 -0.4550 -0.2270 -0.6484 +43813TIP3 OH241501 7.256 5.880 19.848 -0.2064 0.3220 -0.0068 +43813TIP3 H141502 7.208 5.856 19.769 -1.0344 0.1080 0.5405 +43813TIP3 H241503 7.225 5.968 19.869 1.2366 1.0514 -0.8220 +43814TIP3 OH241504 4.613 10.251 18.984 -0.4075 0.5222 0.3893 +43814TIP3 H141505 4.685 10.277 18.926 -0.9291 -2.2995 -1.7181 +43814TIP3 H241506 4.539 10.235 18.925 -1.3111 -1.3534 1.9402 +43815TIP3 OH241507 4.827 7.827 21.422 0.7613 -0.1829 0.2933 +43815TIP3 H141508 4.850 7.759 21.485 0.9799 -0.6959 -0.3293 +43815TIP3 H241509 4.743 7.860 21.452 -0.1018 -1.7995 -0.2408 +43816TIP3 OH241510 4.179 6.078 22.177 0.3214 -0.1773 -0.4611 +43816TIP3 H141511 4.100 6.108 22.132 -0.5561 0.5510 1.4911 +43816TIP3 H241512 4.199 5.994 22.135 -2.3196 -1.0843 -0.0879 +43817TIP3 OH241513 7.560 9.126 19.593 0.0788 -0.7126 0.5433 +43817TIP3 H141514 7.653 9.105 19.581 -0.0692 -0.7457 -0.6225 +43817TIP3 H241515 7.555 9.161 19.682 0.9062 -2.3591 1.2864 +43818TIP3 OH241516 6.558 10.654 22.346 0.2736 0.1122 0.2245 +43818TIP3 H141517 6.567 10.664 22.251 -2.3180 1.7110 0.0662 +43818TIP3 H241518 6.507 10.573 22.356 -1.3956 1.0816 0.0483 +43819TIP3 OH241519 8.546 9.014 21.837 -0.7935 -0.4764 -0.9330 +43819TIP3 H141520 8.535 8.935 21.890 1.9870 -1.7723 -2.0869 +43819TIP3 H241521 8.521 8.988 21.748 -0.2991 0.0520 -1.2433 +43820TIP3 OH241522 4.157 5.081 0.375 -0.3724 0.3442 0.5132 +43820TIP3 H141523 4.205 5.065 0.294 0.7278 2.2877 0.7420 +43820TIP3 H241524 4.070 5.110 0.346 -0.8711 -1.4325 0.0939 +43821TIP3 OH241525 4.091 3.424 22.246 -0.2921 -0.2565 0.5283 +43821TIP3 H141526 4.056 3.337 22.263 1.5010 -1.3594 -1.0961 +43821TIP3 H241527 4.070 3.442 22.155 0.4315 0.4950 0.4934 +43822TIP3 OH241528 4.452 6.284 0.568 0.2124 -0.1745 -0.2168 +43822TIP3 H141529 4.365 6.316 0.543 -0.0599 0.2501 1.1551 +43822TIP3 H241530 4.485 6.351 0.629 1.5029 -0.3323 -0.7094 +43823TIP3 OH241531 0.181 3.548 2.821 -0.7199 0.6855 -0.2645 +43823TIP3 H141532 0.268 3.583 2.839 -0.5109 -0.2319 0.6179 +43823TIP3 H241533 0.164 3.571 2.730 -0.2517 2.3120 0.0409 +43824TIP3 OH241534 6.507 1.879 21.626 -0.0646 -0.0155 0.2716 +43824TIP3 H141535 6.507 1.789 21.660 0.4756 -0.4794 -0.9019 +43824TIP3 H241536 6.534 1.933 21.701 -0.0276 -0.8634 0.8886 +43825TIP3 OH241537 1.080 8.787 2.305 0.4000 -0.0426 -0.7313 +43825TIP3 H141538 1.162 8.779 2.258 -0.4024 0.3534 -2.2510 +43825TIP3 H241539 1.050 8.697 2.317 1.8201 -0.3158 1.3393 +43826TIP3 OH241540 8.259 9.078 1.004 -0.0174 -0.7123 0.1619 +43826TIP3 H141541 8.308 9.065 0.922 -0.1795 -2.7427 0.3151 +43826TIP3 H241542 8.237 8.989 1.032 1.3113 -0.2083 3.2095 +43827TIP3 OH241543 7.654 8.907 20.916 0.6661 -0.3487 0.1334 +43827TIP3 H141544 7.607 8.898 20.834 1.5259 -0.3774 -0.3688 +43827TIP3 H241545 7.599 8.863 20.981 -0.9822 1.3431 -0.0251 +43828TIP3 OH241546 6.617 2.596 0.698 -0.7895 -0.4809 -0.3422 +43828TIP3 H141547 6.692 2.572 0.752 -1.0909 0.5451 0.5678 +43828TIP3 H241548 6.543 2.551 0.739 -1.0841 0.6266 0.3575 +43829TIP3 OH241549 10.186 9.525 0.146 -0.3363 0.6006 -0.2527 +43829TIP3 H141550 10.191 9.556 0.056 -0.2194 0.8388 -0.1643 +43829TIP3 H241551 10.277 9.520 0.175 -0.3778 0.6030 -0.1211 +43830TIP3 OH241552 9.649 10.158 22.095 0.0529 0.2481 -0.2795 +43830TIP3 H141553 9.745 10.154 22.087 0.1280 -1.1950 0.8796 +43830TIP3 H241554 9.617 10.132 22.009 0.6910 0.9722 -0.7528 +43831TIP3 OH241555 4.641 9.693 21.703 -0.4405 0.0711 -0.2171 +43831TIP3 H141556 4.591 9.630 21.650 -1.3310 -0.6340 1.4016 +43831TIP3 H241557 4.705 9.729 21.642 -0.2229 -2.0374 -1.3442 +43832TIP3 OH241558 8.692 7.041 0.687 -0.0081 -0.0446 -0.9841 +43832TIP3 H141559 8.726 7.036 0.777 -2.7023 -0.7321 0.1081 +43832TIP3 H241560 8.752 7.099 0.642 2.9024 -1.6480 0.5336 +43833TIP3 OH241561 10.381 3.879 20.415 0.4684 0.3955 0.2035 +43833TIP3 H141562 10.406 3.951 20.472 1.2954 -0.1864 0.5999 +43833TIP3 H241563 10.308 3.913 20.363 1.0270 1.6055 0.1743 +43834TIP3 OH241564 3.001 5.574 19.892 -0.3095 0.0973 -0.1341 +43834TIP3 H141565 3.052 5.648 19.926 1.1668 -0.8607 -0.2143 +43834TIP3 H241566 2.910 5.597 19.914 -0.0528 2.5126 -1.2159 +43835TIP3 OH241567 7.644 4.409 2.774 -0.4045 -0.3317 -0.1338 +43835TIP3 H141568 7.559 4.382 2.809 -0.8501 -0.2187 -1.1172 +43835TIP3 H241569 7.634 4.502 2.757 0.2237 -0.1155 0.5924 +43836TIP3 OH241570 6.796 0.355 19.342 0.2076 -0.2106 -0.0505 +43836TIP3 H141571 6.734 0.325 19.276 0.4921 1.4888 -1.1705 +43836TIP3 H241572 6.789 0.291 19.413 -1.8063 -0.8161 -0.7256 +43837TIP3 OH241573 11.441 3.346 19.925 0.3752 0.0248 0.0244 +43837TIP3 H141574 11.436 3.252 19.943 -2.2245 0.1555 0.4213 +43837TIP3 H241575 11.412 3.355 19.834 -1.6936 0.5621 0.6823 +43838TIP3 OH241576 9.840 2.876 0.330 -0.6050 -0.7491 -0.4011 +43838TIP3 H141577 9.860 2.912 0.244 0.3695 -1.9759 -0.7080 +43838TIP3 H241578 9.888 2.793 0.334 1.0273 0.1888 2.1051 +43839TIP3 OH241579 2.310 4.468 20.096 -0.4498 -0.3533 0.0511 +43839TIP3 H141580 2.403 4.456 20.114 0.1258 1.1571 -1.6129 +43839TIP3 H241581 2.267 4.394 20.140 1.2654 0.0969 2.7280 +43840TIP3 OH241582 6.799 0.012 1.842 0.2098 -0.2454 -0.1869 +43840TIP3 H141583 6.873 0.070 1.863 0.0039 -0.3759 0.9874 +43840TIP3 H241584 6.840 -0.073 1.824 0.3674 -0.3017 0.3975 +43841TIP3 OH241585 2.554 8.633 21.902 0.2457 -0.5465 -0.2592 +43841TIP3 H141586 2.599 8.555 21.933 0.5649 -0.0874 0.4528 +43841TIP3 H241587 2.534 8.683 21.981 -0.0129 0.0592 -0.6986 +43842TIP3 OH241588 2.345 9.983 3.800 0.0257 -0.7813 -0.6013 +43842TIP3 H141589 2.410 9.936 3.747 0.3235 -0.2008 -0.7649 +43842TIP3 H241590 2.309 10.049 3.740 1.0792 0.5474 0.1589 +43843TIP3 OH241591 0.474 8.159 1.001 0.1884 0.4677 -0.1229 +43843TIP3 H141592 0.454 8.175 1.094 -0.2689 -0.3513 -0.0772 +43843TIP3 H241593 0.544 8.094 1.002 1.1330 1.4321 -0.3446 +43844TIP3 OH241594 1.151 1.293 20.998 0.0678 -0.5371 -0.0315 +43844TIP3 H141595 1.205 1.312 21.075 0.5581 -1.9444 -0.0081 +43844TIP3 H241596 1.212 1.292 20.925 -0.4849 1.4200 -0.5923 +43845TIP3 OH241597 9.451 2.619 21.017 0.2221 0.2043 -0.3965 +43845TIP3 H141598 9.435 2.587 20.928 -0.4931 0.0296 -0.2055 +43845TIP3 H241599 9.516 2.559 21.052 0.6830 0.4076 -0.8718 +43846TIP3 OH241600 10.532 11.197 21.610 -0.1355 0.3097 -0.4167 +43846TIP3 H141601 10.495 11.193 21.699 0.4280 0.7193 -0.1545 +43846TIP3 H241602 10.477 11.260 21.564 0.4415 1.2123 0.0874 +43847TIP3 OH241603 7.798 3.175 19.498 -0.1054 0.1777 0.2893 +43847TIP3 H141604 7.862 3.114 19.536 0.3026 -0.7573 -1.7290 +43847TIP3 H241605 7.719 3.162 19.550 0.7176 -0.1834 1.5149 +43848TIP3 OH241606 7.955 7.455 19.767 -0.1015 0.5125 0.1545 +43848TIP3 H141607 8.014 7.416 19.702 1.0878 0.6426 1.1320 +43848TIP3 H241608 8.013 7.495 19.832 -1.2811 1.6139 0.5699 +43849TIP3 OH241609 11.197 6.779 21.474 0.2104 0.2380 0.3453 +43849TIP3 H141610 11.166 6.705 21.422 -0.8503 1.6374 -1.1056 +43849TIP3 H241611 11.289 6.760 21.490 0.2217 -0.9041 -0.8895 +43850TIP3 OH241612 10.964 10.585 19.930 -0.0500 0.2959 0.2142 +43850TIP3 H141613 10.921 10.500 19.919 -1.0003 0.8716 -0.6062 +43850TIP3 H241614 10.980 10.615 19.841 2.3390 -0.0145 0.4791 +43851TIP3 OH241615 6.827 6.575 21.489 0.2778 0.5742 0.0715 +43851TIP3 H141616 6.910 6.577 21.442 -0.7473 -0.0245 -1.8868 +43851TIP3 H241617 6.852 6.568 21.582 2.3883 0.0174 -0.4822 +43852TIP3 OH241618 7.829 0.218 3.257 0.1703 0.3604 0.5103 +43852TIP3 H141619 7.798 0.234 3.168 0.4942 -0.4281 0.2455 +43852TIP3 H241620 7.860 0.128 3.256 0.7599 0.5414 1.2575 +43853TIP3 OH241621 7.323 1.427 19.158 -0.0824 0.1977 0.2722 +43853TIP3 H141622 7.367 1.495 19.107 -0.6616 -0.6980 -1.4899 +43853TIP3 H241623 7.255 1.474 19.207 -1.4137 0.7761 -1.9911 +43854TIP3 OH241624 2.678 6.865 1.224 -0.2838 -0.1575 -0.7359 +43854TIP3 H141625 2.597 6.815 1.232 -0.2606 -0.1322 -0.3558 +43854TIP3 H241626 2.649 6.955 1.205 -0.3277 -0.2765 -1.2611 +43855TIP3 OH241627 10.304 10.837 1.109 -0.2641 0.3217 -0.3447 +43855TIP3 H141628 10.283 10.747 1.132 -0.9848 0.5825 0.0445 +43855TIP3 H241629 10.260 10.851 1.025 0.9201 -0.0824 -1.0573 +43856TIP3 OH241630 6.462 5.419 0.558 -0.1380 0.3381 0.0964 +43856TIP3 H141631 6.451 5.332 0.598 2.4990 0.2707 0.8371 +43856TIP3 H241632 6.462 5.402 0.464 -2.0501 -0.0856 0.1271 +43857TIP3 OH241633 2.381 3.106 2.545 0.2051 -0.2736 -0.4034 +43857TIP3 H141634 2.376 3.176 2.609 -2.0575 -1.4645 0.8371 +43857TIP3 H241635 2.367 3.026 2.596 -1.1280 -1.3054 -2.2772 +43858TIP3 OH241636 11.232 6.250 2.581 0.3515 0.2551 -0.3367 +43858TIP3 H141637 11.247 6.196 2.659 -1.4434 -2.9523 -2.0110 +43858TIP3 H241638 11.292 6.215 2.515 -0.4046 0.7255 -1.3046 +43859TIP3 OH241639 0.584 4.372 2.961 0.1014 0.4542 0.5985 +43859TIP3 H141640 0.567 4.308 3.030 -4.7776 3.4645 2.7511 +43859TIP3 H241641 0.665 4.416 2.988 2.1644 -2.8792 0.3658 +43860TIP3 OH241642 3.665 4.220 3.297 -0.0206 0.0695 -0.2058 +43860TIP3 H141643 3.650 4.189 3.386 -0.9050 0.7850 -0.0982 +43860TIP3 H241644 3.639 4.312 3.298 1.2034 0.4527 -0.8803 +43861TIP3 OH241645 8.709 3.211 1.359 -0.3654 0.0553 1.2392 +43861TIP3 H141646 8.621 3.175 1.355 -0.1986 -0.5383 -3.2908 +43861TIP3 H241647 8.698 3.305 1.345 -0.3103 0.0131 0.9005 +43862TIP3 OH241648 6.973 5.583 0.273 -0.1082 0.0151 0.3293 +43862TIP3 H141649 6.938 5.661 0.229 0.3658 -0.3167 -0.6568 +43862TIP3 H241650 6.895 5.532 0.297 -0.3887 0.4140 0.2777 +43863TIP3 OH241651 7.169 11.249 0.330 -0.0488 -0.3186 -0.0034 +43863TIP3 H141652 7.161 11.154 0.338 -2.6526 -0.1870 -0.0638 +43863TIP3 H241653 7.162 11.265 0.236 0.5023 -0.0646 -0.0024 +43864TIP3 OH241654 7.188 6.901 1.377 -0.6830 -0.3905 -0.0309 +43864TIP3 H141655 7.147 6.888 1.292 -1.6843 0.0223 0.3810 +43864TIP3 H241656 7.120 6.881 1.441 -1.1657 2.9155 0.6704 +43865TIP3 OH241657 8.197 7.604 3.644 1.2355 -0.3015 0.1111 +43865TIP3 H141658 8.206 7.538 3.712 1.0901 0.4889 0.9193 +43865TIP3 H241659 8.167 7.556 3.567 -2.5352 -0.7556 1.6185 +43866TIP3 OH241660 5.157 8.847 0.721 0.4198 -0.4922 0.0333 +43866TIP3 H141661 5.194 8.928 0.687 -0.3309 -0.0583 0.2412 +43866TIP3 H241662 5.140 8.865 0.814 -1.1863 -0.3602 -0.2629 +43867TIP3 OH241663 2.710 8.183 18.747 -0.1146 -0.0700 0.2038 +43867TIP3 H141664 2.625 8.206 18.707 0.4831 0.7164 -0.6527 +43867TIP3 H241665 2.730 8.256 18.805 0.4602 0.2451 -0.3816 +43868TIP3 OH241666 1.200 2.575 21.778 0.2161 0.2509 0.5655 +43868TIP3 H141667 1.260 2.649 21.779 0.8224 -0.2001 -0.5691 +43868TIP3 H241668 1.192 2.551 21.686 -1.1792 -0.1407 0.7611 +43869TIP3 OH241669 4.805 11.402 20.595 0.2241 -0.6900 -0.6413 +43869TIP3 H141670 4.796 11.365 20.507 -0.0273 0.0785 -0.9484 +43869TIP3 H241671 4.832 11.492 20.580 1.1436 -0.8307 0.1017 +43870TIP3 OH241672 9.627 1.295 1.891 -0.1004 0.1581 -0.0309 +43870TIP3 H141673 9.712 1.256 1.871 0.3869 1.1021 0.1248 +43870TIP3 H241674 9.611 1.270 1.982 -0.3420 -0.6240 -0.2779 +43871TIP3 OH241675 9.787 9.885 21.948 0.2589 -0.1803 0.1940 +43871TIP3 H141676 9.698 9.850 21.946 0.5158 -0.8670 0.7136 +43871TIP3 H241677 9.792 9.940 21.870 -0.2291 -1.1077 -0.5096 +43872TIP3 OH241678 9.627 9.935 18.965 0.3601 -0.0238 -0.0586 +43872TIP3 H141679 9.532 9.939 18.978 0.0457 -2.1164 -1.3286 +43872TIP3 H241680 9.639 9.931 18.871 1.6070 -1.4937 0.1209 +43873TIP3 OH241681 7.540 8.615 21.728 0.0019 0.3266 -0.3565 +43873TIP3 H141682 7.500 8.657 21.652 -1.6392 -3.2915 -1.7199 +43873TIP3 H241683 7.477 8.630 21.799 0.8041 2.3969 -0.0012 +43874TIP3 OH241684 8.214 0.903 0.647 -0.3771 0.3323 0.9273 +43874TIP3 H141685 8.213 0.996 0.625 0.6640 0.6853 2.2240 +43874TIP3 H241686 8.306 0.883 0.664 -0.7156 -0.6748 1.7185 +43875TIP3 OH241687 2.337 0.925 20.161 -0.4511 0.3402 0.1638 +43875TIP3 H141688 2.393 1.002 20.149 0.5599 -0.4113 -0.0670 +43875TIP3 H241689 2.291 0.941 20.243 0.1770 0.9306 0.4058 +43876TIP3 OH241690 5.405 7.795 1.526 0.0109 -0.2924 -0.3460 +43876TIP3 H141691 5.336 7.732 1.544 -1.4524 1.3558 0.1919 +43876TIP3 H241692 5.463 7.751 1.464 -0.5463 -2.3745 0.5369 +43877TIP3 OH241693 3.219 10.272 2.245 0.3105 -0.2737 -0.4398 +43877TIP3 H141694 3.172 10.291 2.164 0.2681 -0.1760 -0.3917 +43877TIP3 H241695 3.153 10.280 2.314 0.3709 -0.2507 -0.3846 +43878TIP3 OH241696 7.653 2.315 2.248 -0.0369 -0.1278 -0.5577 +43878TIP3 H141697 7.659 2.409 2.231 2.4862 0.2619 1.8358 +43878TIP3 H241698 7.574 2.304 2.301 0.2410 0.8008 0.0513 +43879TIP3 OH241699 10.101 2.351 19.035 -0.0112 -0.4614 -0.4984 +43879TIP3 H141700 10.154 2.392 18.967 0.2264 1.2745 0.6918 +43879TIP3 H241701 10.145 2.373 19.117 -1.0311 -1.3880 0.3318 +43880TIP3 OH241702 7.041 7.210 3.356 0.3865 0.2957 -0.6792 +43880TIP3 H141703 7.119 7.165 3.390 0.8244 0.8416 -0.9590 +43880TIP3 H241704 7.030 7.176 3.268 -0.8937 -1.3042 0.0421 +43881TIP3 OH241705 0.933 7.880 19.425 -0.4895 0.1923 -0.1787 +43881TIP3 H141706 0.972 7.793 19.440 0.5632 0.3581 -1.7039 +43881TIP3 H241707 0.999 7.941 19.457 -0.2023 0.4489 -1.2246 +43882TIP3 OH241708 2.232 5.766 1.676 0.1352 -0.2352 -0.2278 +43882TIP3 H141709 2.297 5.816 1.627 0.3208 -0.5840 -0.3360 +43882TIP3 H241710 2.160 5.754 1.614 -0.8264 1.6899 0.4224 +43883TIP3 OH241711 9.160 5.349 21.864 -0.6231 -0.0137 -0.1231 +43883TIP3 H141712 9.100 5.333 21.792 0.9553 0.8698 -1.7091 +43883TIP3 H241713 9.234 5.291 21.847 0.3093 1.0770 0.0938 +43884TIP3 OH241714 4.631 2.107 0.688 0.2861 0.6774 0.0954 +43884TIP3 H141715 4.641 2.167 0.762 0.9380 0.1310 0.4568 +43884TIP3 H241716 4.545 2.128 0.652 0.5562 1.9360 0.1184 +43885TIP3 OH241717 4.623 0.913 1.564 0.7014 0.3576 0.2744 +43885TIP3 H141718 4.559 0.979 1.590 0.8249 1.2183 -1.4532 +43885TIP3 H241719 4.635 0.927 1.470 -1.0848 -3.7092 -0.7627 +43886TIP3 OH241720 11.444 1.352 19.179 0.2641 -0.0735 0.1444 +43886TIP3 H141721 11.409 1.263 19.172 -1.3951 0.6497 -1.7286 +43886TIP3 H241722 11.452 1.382 19.089 0.3196 1.8526 0.7425 +43887TIP3 OH241723 8.017 0.044 20.330 0.1705 -0.5968 -0.6327 +43887TIP3 H141724 7.987 0.003 20.249 0.4749 0.0553 -1.0837 +43887TIP3 H241725 7.941 0.093 20.362 -0.8292 -2.9491 0.9210 +43888TIP3 OH241726 6.251 0.838 0.055 0.1850 0.0990 0.0694 +43888TIP3 H141727 6.164 0.811 0.084 -0.0176 0.7481 0.0810 +43888TIP3 H241728 6.266 0.922 0.099 0.9392 -0.1479 0.2915 +43889TIP3 OH241729 9.751 3.190 21.238 0.0929 0.4109 -0.4394 +43889TIP3 H141730 9.660 3.163 21.253 0.1053 1.1497 1.1367 +43889TIP3 H241731 9.803 3.121 21.279 0.1997 0.7627 0.0251 +43890TIP3 OH241732 11.138 1.017 3.843 0.5198 0.5485 0.1780 +43890TIP3 H141733 11.204 1.046 3.906 -0.4917 -1.7067 2.4656 +43890TIP3 H241734 11.081 1.092 3.830 1.4435 1.4213 1.0191 +43891TIP3 OH241735 5.748 4.496 1.720 0.3638 0.4042 0.5782 +43891TIP3 H141736 5.774 4.409 1.692 -1.4825 -0.0113 0.0487 +43891TIP3 H241737 5.708 4.483 1.806 -1.0155 0.5076 -0.0191 +43892TIP3 OH241738 5.469 4.694 0.432 -0.0390 -0.5353 -0.1426 +43892TIP3 H141739 5.470 4.707 0.527 -0.2522 -1.7834 0.0501 +43892TIP3 H241740 5.506 4.774 0.396 -1.1079 0.4860 0.9298 +43893TIP3 OH241741 5.230 2.452 19.128 -0.2770 -0.2665 0.6825 +43893TIP3 H141742 5.149 2.426 19.084 -0.9232 -0.8461 2.1549 +43893TIP3 H241743 5.299 2.420 19.071 -1.0592 0.2894 -0.6399 +43894TIP3 OH241744 5.403 3.538 2.096 -0.2522 -0.2707 0.0520 +43894TIP3 H141745 5.361 3.574 2.018 0.0433 -1.5780 -0.7567 +43894TIP3 H241746 5.478 3.489 2.062 -0.1805 -0.9603 1.1431 +43895TIP3 OH241747 0.690 2.598 20.290 -0.0059 0.3697 0.3084 +43895TIP3 H141748 0.736 2.535 20.234 0.1189 2.4298 -2.1102 +43895TIP3 H241749 0.599 2.569 20.288 0.0921 0.0735 -0.5490 +43896TIP3 OH241750 1.808 9.155 1.493 0.1371 0.1415 0.0129 +43896TIP3 H141751 1.787 9.218 1.424 -0.0827 0.5452 0.4477 +43896TIP3 H241752 1.791 9.202 1.575 1.5140 0.0670 0.3664 +43897TIP3 OH241753 7.189 2.642 0.200 0.1312 0.5575 0.2842 +43897TIP3 H141754 7.142 2.568 0.240 -1.8172 -0.2864 -3.1434 +43897TIP3 H241755 7.131 2.717 0.215 -0.3439 0.3416 -0.3794 +43898TIP3 OH241756 5.178 4.381 1.904 -0.4822 -0.2986 -0.5784 +43898TIP3 H141757 5.244 4.331 1.856 0.7460 1.1194 -0.4430 +43898TIP3 H241758 5.217 4.468 1.915 -2.2642 0.5026 -0.2364 +43899TIP3 OH241759 4.694 9.019 22.082 0.1579 0.0629 -0.3377 +43899TIP3 H141760 4.743 8.939 22.063 -0.8209 -0.6582 0.0335 +43899TIP3 H241761 4.622 9.018 22.018 -1.7302 -1.0977 1.6465 +43900TIP3 OH241762 10.195 9.348 0.557 -0.1131 -0.1467 0.0973 +43900TIP3 H141763 10.288 9.325 0.568 -0.1429 -0.4325 -0.2374 +43900TIP3 H241764 10.151 9.302 0.628 -0.0857 -0.6000 -0.1703 +43901TIP3 OH241765 8.552 11.201 20.903 0.1771 -0.0627 0.6571 +43901TIP3 H141766 8.640 11.234 20.920 -0.0127 0.3077 0.9219 +43901TIP3 H241767 8.566 11.115 20.863 0.8056 1.6019 -3.1400 +43902TIP3 OH241768 8.756 10.975 1.644 0.0494 0.3860 0.4238 +43902TIP3 H141769 8.754 10.891 1.598 -0.7205 0.8460 -0.4087 +43902TIP3 H241770 8.735 10.953 1.735 0.7738 -0.4322 0.4057 +43903TIP3 OH241771 2.520 7.207 0.046 -0.3335 -0.3168 0.2711 +43903TIP3 H141772 2.541 7.280 -0.013 -1.7482 1.6036 1.9954 +43903TIP3 H241773 2.583 7.139 0.022 1.1474 1.4767 -1.3742 +43904TIP3 OH241774 0.732 6.557 21.174 0.5750 -0.1745 -0.2611 +43904TIP3 H141775 0.639 6.580 21.174 0.4894 -0.1623 -2.9263 +43904TIP3 H241776 0.741 6.492 21.243 -2.0357 -2.2692 -1.7162 +43905TIP3 OH241777 6.447 3.779 0.417 0.0095 -0.6188 0.2911 +43905TIP3 H141778 6.497 3.857 0.392 -0.7479 -0.3144 -0.3034 +43905TIP3 H241779 6.507 3.729 0.473 -0.7193 2.2043 4.0080 +43906TIP3 OH241780 2.750 2.676 0.306 0.3786 -0.5321 -0.5600 +43906TIP3 H141781 2.741 2.671 0.210 -1.8089 1.4601 -0.5453 +43906TIP3 H241782 2.663 2.702 0.336 1.5103 0.6956 1.8355 +43907TIP3 OH241783 5.087 8.409 22.389 0.2744 -0.2983 -0.4736 +43907TIP3 H141784 5.171 8.453 22.375 0.9734 -0.3072 2.7408 +43907TIP3 H241785 5.108 8.316 22.385 0.4835 -0.3009 0.4131 +43908TIP3 OH241786 0.378 11.376 0.424 0.3197 0.4369 -0.2318 +43908TIP3 H141787 0.452 11.365 0.364 1.0415 -0.6988 0.8189 +43908TIP3 H241788 0.338 11.289 0.429 -0.3898 0.7679 0.1077 +43909TIP3 OH241789 5.190 3.023 21.795 -0.1213 -0.1831 0.4382 +43909TIP3 H141790 5.130 3.080 21.843 -1.2857 0.8986 -2.0908 +43909TIP3 H241791 5.159 2.935 21.813 -0.3696 0.1636 1.8120 +43910TIP3 OH241792 10.351 7.089 2.954 0.0313 0.5696 0.7947 +43910TIP3 H141793 10.292 7.164 2.953 0.7918 1.1813 0.3858 +43910TIP3 H241794 10.395 7.092 2.869 1.0102 0.4386 1.2813 +43911TIP3 OH241795 7.962 6.543 2.196 0.1429 0.3851 0.0689 +43911TIP3 H141796 8.053 6.569 2.187 0.8549 -1.8016 0.2377 +43911TIP3 H241797 7.920 6.571 2.115 1.1401 0.7847 -0.3206 +43912TIP3 OH241798 7.590 10.147 22.499 0.1728 -0.5075 -0.1494 +43912TIP3 H141799 7.552 10.092 22.431 0.6381 0.1795 -0.9740 +43912TIP3 H241800 7.641 10.212 22.452 -0.0919 0.4285 0.8295 +43913TIP3 OH241801 6.666 4.307 21.048 -0.3724 -0.6665 -0.0263 +43913TIP3 H141802 6.713 4.261 21.118 -1.0796 -0.4091 0.6316 +43913TIP3 H241803 6.734 4.329 20.984 0.4838 0.0712 1.0872 +43914TIP3 OH241804 6.184 11.262 18.530 -0.1772 -0.2192 -0.2748 +43914TIP3 H141805 6.152 11.214 18.454 0.2501 1.1154 -1.3306 +43914TIP3 H241806 6.144 11.348 18.523 2.0823 0.8872 -0.6069 +43915TIP3 OH241807 7.708 3.385 1.467 0.0964 -0.2370 -0.1566 +43915TIP3 H141808 7.763 3.412 1.393 -0.4244 0.9032 -0.1585 +43915TIP3 H241809 7.640 3.330 1.427 0.0607 0.0283 -0.4674 +43916TIP3 OH241810 2.442 1.600 3.720 0.3270 0.2816 -0.2869 +43916TIP3 H141811 2.384 1.543 3.669 1.3707 0.8760 -2.2443 +43916TIP3 H241812 2.505 1.541 3.760 -0.6977 -0.2266 0.6280 +43917TIP3 OH241813 10.309 4.022 22.337 0.7373 0.8515 -0.0028 +43917TIP3 H141814 10.375 3.954 22.324 -0.2137 -0.1413 0.1940 +43917TIP3 H241815 10.273 4.037 22.249 1.6584 1.8789 -0.2278 +43918TIP3 OH241816 4.864 2.865 20.376 -0.4510 0.6988 0.3231 +43918TIP3 H141817 4.850 2.959 20.375 0.4773 0.9224 2.7424 +43918TIP3 H241818 4.935 2.851 20.313 -1.8771 1.2923 -1.5185 +43919TIP3 OH241819 4.526 0.061 21.676 0.2996 0.1352 0.4743 +43919TIP3 H141820 4.452 0.001 21.679 1.1480 -0.9205 2.7339 +43919TIP3 H241821 4.603 0.003 21.672 1.1255 1.1677 -3.9634 +43920TIP3 OH241822 8.890 8.307 3.602 0.1602 0.1767 -0.9384 +43920TIP3 H141823 8.979 8.282 3.626 -0.2563 -1.5686 -1.0536 +43920TIP3 H241824 8.840 8.226 3.609 -1.9852 1.5631 1.5224 +43921TIP3 OH241825 6.349 7.361 2.226 -0.0086 -0.1373 0.3678 +43921TIP3 H141826 6.432 7.396 2.259 0.0646 -0.7837 0.8849 +43921TIP3 H241827 6.351 7.378 2.132 -0.8742 3.1705 0.7979 +43922TIP3 OH241828 8.212 1.975 21.493 0.0691 0.0406 0.4973 +43922TIP3 H141829 8.248 1.986 21.405 1.0465 1.1136 1.0098 +43922TIP3 H241830 8.211 1.880 21.507 1.1696 -0.0907 -0.1731 +43923TIP3 OH241831 8.152 1.663 3.110 0.3936 -0.1708 -0.0997 +43923TIP3 H141832 8.141 1.701 3.197 -0.2686 1.0634 -0.6852 +43923TIP3 H241833 8.181 1.573 3.126 -0.0738 -0.0854 1.3854 +43924TIP3 OH241834 8.314 1.161 2.062 -0.0112 -0.7720 0.2015 +43924TIP3 H141835 8.392 1.105 2.058 2.4801 2.4648 -0.2493 +43924TIP3 H241836 8.324 1.222 1.990 -1.3321 1.7537 2.0202 +43925TIP3 OH241837 8.266 8.603 18.741 0.2941 -0.0014 -0.3048 +43925TIP3 H141838 8.339 8.577 18.797 0.6291 -0.2076 -0.8319 +43925TIP3 H241839 8.296 8.585 18.652 -0.7651 -1.0732 -0.4850 +43926TIP3 OH241840 3.658 9.996 19.328 -0.0725 0.0280 -0.0315 +43926TIP3 H141841 3.732 9.944 19.358 0.1404 0.8564 0.9173 +43926TIP3 H241842 3.586 9.933 19.318 -0.2335 -0.2628 2.4870 +43927TIP3 OH241843 0.279 10.150 0.182 -0.2787 0.0596 0.2736 +43927TIP3 H141844 0.342 10.192 0.241 -1.1668 -1.0142 2.0747 +43927TIP3 H241845 0.325 10.072 0.151 -0.7463 -0.8457 1.7643 +43928TIP3 OH241846 0.356 9.591 3.131 0.8058 0.1763 -0.1481 +43928TIP3 H141847 0.426 9.651 3.106 -0.1772 1.0314 -0.9808 +43928TIP3 H241848 0.312 9.570 3.048 -0.9452 1.0046 0.5089 +43929TIP3 OH241849 8.164 7.345 19.597 0.3233 -0.1420 -0.5433 +43929TIP3 H141850 8.200 7.260 19.571 -0.2381 -0.4018 -0.4929 +43929TIP3 H241851 8.218 7.409 19.552 1.5040 -0.4853 0.3446 +43930TIP3 OH241852 1.982 7.666 19.241 0.1381 -0.2578 0.2167 +43930TIP3 H141853 1.910 7.705 19.291 2.4957 3.2577 1.2064 +43930TIP3 H241854 1.970 7.698 19.152 1.2901 1.8808 0.7441 +43931TIP3 OH241855 8.621 8.960 21.060 -0.2960 0.6614 0.1954 +43931TIP3 H141856 8.678 8.966 21.137 -0.1324 -0.2691 0.1614 +43931TIP3 H241857 8.654 8.884 21.012 -1.6015 0.0712 0.2006 +43932TIP3 OH241858 10.102 3.531 2.265 0.6091 -0.3688 -0.2172 +43932TIP3 H141859 10.009 3.508 2.270 0.1924 1.5238 2.4331 +43932TIP3 H241860 10.138 3.505 2.350 2.7806 -1.8331 -1.4782 +43933TIP3 OH241861 3.641 9.696 20.501 0.1058 0.0762 0.0963 +43933TIP3 H141862 3.629 9.691 20.406 -2.7237 -3.9874 0.4059 +43933TIP3 H241863 3.585 9.768 20.528 -1.4997 -0.6177 -1.1676 +43934TIP3 OH241864 5.785 10.470 0.593 0.3895 0.2489 -0.0188 +43934TIP3 H141865 5.851 10.529 0.631 1.2177 -0.9645 0.4704 +43934TIP3 H241866 5.801 10.475 0.499 -0.6986 2.1139 -0.1745 +43935TIP3 OH241867 4.387 1.802 22.219 -0.1844 -0.4878 -0.0716 +43935TIP3 H141868 4.330 1.849 22.280 -0.0982 0.7887 -0.9262 +43935TIP3 H241869 4.367 1.710 22.233 -1.6413 -0.1200 0.4357 +43936TIP3 OH241870 8.841 3.419 19.835 0.2269 0.2268 0.3783 +43936TIP3 H141871 8.936 3.426 19.823 0.3003 0.0074 0.7986 +43936TIP3 H241872 8.804 3.481 19.772 0.5718 -0.9676 -1.0493 +43937TIP3 OH241873 3.356 1.159 1.315 0.1939 0.1342 -0.5166 +43937TIP3 H141874 3.388 1.068 1.322 0.3760 0.1217 -1.3554 +43937TIP3 H241875 3.436 1.212 1.320 -0.0902 0.4327 2.4298 +43938TIP3 OH241876 5.671 9.406 2.900 0.7090 0.3305 -0.3080 +43938TIP3 H141877 5.659 9.364 2.985 0.5813 2.8580 1.0403 +43938TIP3 H241878 5.764 9.430 2.898 0.6086 0.7086 -0.6615 +43939TIP3 OH241879 4.653 6.616 2.850 0.4639 -0.7198 0.2133 +43939TIP3 H141880 4.689 6.529 2.867 1.2786 -0.6030 -0.8274 +43939TIP3 H241881 4.582 6.601 2.788 0.6922 -0.6340 -0.0713 +43940TIP3 OH241882 3.580 9.645 22.096 -0.2022 -0.0618 -0.0391 +43940TIP3 H141883 3.543 9.707 22.159 0.8809 0.7050 -0.1123 +43940TIP3 H241884 3.626 9.580 22.149 -3.1515 -2.1692 0.1730 +43941TIP3 OH241885 6.725 2.555 20.435 -0.1004 0.9013 0.0545 +43941TIP3 H141886 6.787 2.559 20.508 -1.1809 -0.0576 1.0648 +43941TIP3 H241887 6.780 2.538 20.358 0.7752 -1.9840 1.1949 +43942TIP3 OH241888 8.983 6.961 0.107 0.0561 0.2014 0.3178 +43942TIP3 H141889 9.001 7.055 0.110 -2.0981 0.6653 0.8578 +43942TIP3 H241890 8.947 6.941 0.193 0.3037 -1.0919 0.1412 +43943TIP3 OH241891 11.431 0.264 20.651 0.7556 -0.1255 -0.0734 +43943TIP3 H141892 11.520 0.279 20.620 0.6485 -0.3615 -0.4986 +43943TIP3 H241893 11.427 0.170 20.668 0.0447 -0.4526 -1.8178 +43944TIP3 OH241894 6.786 1.818 1.206 0.7228 0.0144 0.2038 +43944TIP3 H141895 6.855 1.882 1.194 0.2363 0.3195 -1.1473 +43944TIP3 H241896 6.826 1.749 1.259 2.1079 0.1244 -0.6524 +43945TIP3 OH241897 6.087 2.791 20.639 0.1486 -0.2594 0.0822 +43945TIP3 H141898 6.060 2.702 20.663 0.1450 0.0606 1.3329 +43945TIP3 H241899 6.156 2.813 20.701 1.6774 -0.1664 -1.5796 +43946TIP3 OH241900 6.049 6.776 20.943 0.1718 -0.1429 0.3623 +43946TIP3 H141901 6.102 6.772 21.022 2.1252 0.8670 -0.8293 +43946TIP3 H241902 6.031 6.684 20.922 1.7471 -0.5347 0.6185 +43947TIP3 OH241903 1.154 5.576 19.357 0.6358 -0.8782 0.7436 +43947TIP3 H141904 1.170 5.631 19.435 -0.6593 -0.7748 0.9705 +43947TIP3 H241905 1.163 5.637 19.283 0.5689 -0.6716 0.9019 +43948TIP3 OH241906 0.091 2.672 21.759 0.2193 -0.0435 -0.2604 +43948TIP3 H141907 0.081 2.647 21.668 0.8678 0.4954 -0.4893 +43948TIP3 H241908 0.183 2.655 21.779 -0.2153 -1.4941 0.7209 +43949TIP3 OH241909 5.273 4.044 18.822 0.5531 0.3549 0.0829 +43949TIP3 H141910 5.261 3.950 18.810 1.8691 0.3950 -2.4593 +43949TIP3 H241911 5.362 4.052 18.857 0.1848 0.6479 0.9675 +43950TIP3 OH241912 4.839 7.236 1.102 0.3029 -0.2647 0.1323 +43950TIP3 H141913 4.802 7.310 1.151 0.2555 0.2026 -0.5956 +43950TIP3 H241914 4.933 7.240 1.120 0.3920 0.3848 -0.4304 +43951TIP3 OH241915 0.112 8.788 19.515 -0.4997 0.2354 0.3096 +43951TIP3 H141916 0.103 8.809 19.422 1.5017 -0.2007 -0.0294 +43951TIP3 H241917 0.206 8.796 19.533 -0.6760 -0.8790 2.0053 +43952TIP3 OH241918 11.577 5.056 20.780 -0.4451 0.2562 -1.1215 +43952TIP3 H141919 11.495 5.103 20.764 -0.2807 1.7436 1.7018 +43952TIP3 H241920 11.645 5.121 20.763 -0.1255 0.4970 0.7869 +43953TIP3 OH241921 9.050 3.947 9.040 -0.4616 0.0287 0.5041 +43953TIP3 H141922 8.996 3.960 9.119 -0.7680 -0.1353 0.3226 +43953TIP3 H241923 9.090 4.033 9.024 -3.3279 1.1777 -1.3296 +43954TIP3 OH241924 11.000 6.311 1.339 -0.2980 -0.0421 0.3463 +43954TIP3 H141925 11.025 6.227 1.376 1.0332 0.4039 0.5154 +43954TIP3 H241926 10.919 6.335 1.384 1.4730 0.6965 3.3498 +43955TIP3 OH241927 3.198 0.459 20.624 -0.3357 0.1448 -0.2476 +43955TIP3 H141928 3.118 0.410 20.643 -0.5491 0.4825 -0.2554 +43955TIP3 H241929 3.168 0.549 20.612 -0.0486 0.1444 -0.9931 +43956TIP3 OH241930 2.683 3.428 1.223 0.1569 0.3391 0.2569 +43956TIP3 H141931 2.598 3.429 1.177 -0.1870 -1.7699 0.7145 +43956TIP3 H241932 2.740 3.376 1.167 1.1604 1.6631 0.0027 +43957TIP3 OH241933 2.433 9.596 22.240 0.2981 0.1165 -0.2925 +43957TIP3 H141934 2.366 9.556 22.296 0.7903 0.2759 0.4177 +43957TIP3 H241935 2.403 9.577 22.151 0.9437 -2.6083 -0.0189 +43958TIP3 OH241936 6.300 10.438 22.491 -0.5784 -0.5197 0.4208 +43958TIP3 H141937 6.257 10.359 22.522 -0.0796 -0.7985 0.4155 +43958TIP3 H241938 6.372 10.406 22.437 -0.7873 -0.0528 -0.1425 +43959TIP3 OH241939 10.673 2.396 8.582 -0.0050 0.6168 0.2308 +43959TIP3 H141940 10.661 2.490 8.571 -0.8802 0.5837 0.8464 +43959TIP3 H241941 10.588 2.364 8.612 -0.0449 -0.5438 -1.0297 +43960TIP3 OH241942 0.733 3.387 22.371 -0.2984 -0.5342 0.0828 +43960TIP3 H141943 0.761 3.302 22.335 -3.4848 -1.5397 -0.3508 +43960TIP3 H241944 0.716 3.369 22.463 -0.4608 -0.2092 0.1164 +43961TIP3 OH241945 11.086 8.744 21.179 -0.0929 0.0631 -0.0450 +43961TIP3 H141946 11.016 8.749 21.114 -0.5895 -0.1549 0.4696 +43961TIP3 H241947 11.155 8.802 21.145 -0.6809 0.5871 -0.3555 +43962TIP3 OH241948 5.710 10.523 18.940 0.6977 0.0328 -0.7359 +43962TIP3 H141949 5.641 10.555 18.883 -1.7416 -1.6443 1.0589 +43962TIP3 H241950 5.762 10.464 18.885 -1.3466 -1.2639 -1.3951 +43963TIP3 OH241951 3.191 2.186 19.131 -0.4831 -0.6842 0.4065 +43963TIP3 H141952 3.183 2.104 19.083 -2.1132 -0.8579 0.9038 +43963TIP3 H241953 3.250 2.240 19.078 0.4151 -2.0786 -0.0437 +43964TIP3 OH241954 8.062 3.928 18.772 0.4735 0.1703 -0.7478 +43964TIP3 H141955 8.148 3.885 18.766 0.1138 -0.7192 0.2307 +43964TIP3 H241956 8.023 3.915 18.685 1.5952 1.2302 -1.4491 +43965TIP3 OH241957 8.107 5.011 1.854 0.2380 -0.6181 -0.2612 +43965TIP3 H141958 8.014 5.028 1.842 0.0730 -0.5852 1.0100 +43965TIP3 H241959 8.143 5.013 1.765 -0.9945 -0.8119 -0.7789 +43966TIP3 OH241960 3.432 0.590 21.445 0.5195 0.2270 -0.5024 +43966TIP3 H141961 3.413 0.642 21.367 -1.3756 0.3187 -0.0279 +43966TIP3 H241962 3.493 0.523 21.415 -0.2541 0.1978 -2.0899 +43967TIP3 OH241963 3.112 5.881 2.223 -0.2765 0.6938 0.2708 +43967TIP3 H141964 3.088 5.809 2.165 -1.2869 0.9287 0.3853 +43967TIP3 H241965 3.063 5.956 2.190 1.6875 1.6742 -0.6168 +43968TIP3 OH241966 10.400 7.483 19.057 -0.4088 0.5986 0.7431 +43968TIP3 H141967 10.475 7.426 19.040 -2.2208 -1.9890 0.9082 +43968TIP3 H241968 10.360 7.497 18.970 -1.3049 -0.3950 0.9759 +43969TIP3 OH241969 6.315 2.009 14.204 0.0033 0.3655 -0.4806 +43969TIP3 H141970 6.237 1.960 14.229 0.4498 1.1576 2.8966 +43969TIP3 H241971 6.384 1.943 14.198 0.0294 0.1917 1.3008 +43970TIP3 OH241972 7.384 4.972 19.103 0.1436 0.1762 0.0229 +43970TIP3 H141973 7.312 5.027 19.072 -0.2033 -0.7325 -0.8198 +43970TIP3 H241974 7.443 4.964 19.028 -0.4846 -1.6785 -0.3160 +43971TIP3 OH241975 1.483 3.317 18.720 -0.1352 0.0461 0.2032 +43971TIP3 H141976 1.579 3.323 18.714 -0.1756 0.1975 -0.3822 +43971TIP3 H241977 1.452 3.379 18.654 -0.6341 -0.7978 -0.3624 +43972TIP3 OH241978 6.331 3.270 20.743 -0.5947 -0.7049 0.1695 +43972TIP3 H141979 6.344 3.350 20.795 0.4989 -0.8214 0.0997 +43972TIP3 H241980 6.265 3.220 20.791 2.2633 -2.0991 3.0308 +43973TIP3 OH241981 6.943 5.076 2.223 0.2900 0.1519 -0.4231 +43973TIP3 H141982 6.981 5.136 2.287 -1.2372 0.7362 -0.0093 +43973TIP3 H241983 6.887 5.131 2.168 0.8725 -0.4916 -1.7088 +43974TIP3 OH241984 2.807 3.433 1.507 -0.6523 0.2497 0.3172 +43974TIP3 H141985 2.762 3.423 1.423 -1.7550 -0.0847 0.9439 +43974TIP3 H241986 2.751 3.391 1.571 -0.6876 1.9780 1.5123 +43975TIP3 OH241987 0.695 5.448 21.860 -0.6757 0.8508 -0.1072 +43975TIP3 H141988 0.670 5.437 21.952 -2.0581 -1.3807 -0.6674 +43975TIP3 H241989 0.679 5.540 21.842 -0.5595 1.3076 1.8279 +43976TIP3 OH241990 11.256 10.123 2.605 0.2038 0.0444 -0.0247 +43976TIP3 H141991 11.190 10.122 2.675 -0.5887 -0.1857 -0.7494 +43976TIP3 H241992 11.224 10.058 2.542 1.4748 -0.5447 -0.0909 +43977TIP3 OH241993 7.077 7.162 21.872 0.2486 -0.3887 0.2793 +43977TIP3 H141994 7.113 7.245 21.904 1.1181 -0.6250 -0.0452 +43977TIP3 H241995 6.987 7.182 21.847 0.7195 0.6743 -0.6212 +43978TIP3 OH241996 2.400 6.616 20.098 0.3627 0.0568 0.2524 +43978TIP3 H141997 2.427 6.694 20.049 -0.5060 -0.0353 -0.4016 +43978TIP3 H241998 2.324 6.584 20.051 1.4224 -1.9102 -0.2255 +43979TIP3 OH241999 3.981 6.430 0.683 0.0023 0.7185 -0.1582 +43979TIP3 H142000 3.896 6.393 0.661 -0.1525 1.2247 -0.4367 +43979TIP3 H242001 3.961 6.512 0.727 0.3431 1.1067 -0.7108 +43980TIP3 OH242002 2.954 4.500 20.754 0.6702 -0.5510 -0.6477 +43980TIP3 H142003 2.940 4.467 20.665 -1.8220 -1.0422 -0.1487 +43980TIP3 H242004 2.920 4.589 20.752 2.3374 0.1054 -0.6237 +43981TIP3 OH242005 10.854 2.804 19.227 0.2397 0.1432 -0.2657 +43981TIP3 H142006 10.815 2.812 19.140 -0.8190 0.6499 0.2471 +43981TIP3 H242007 10.834 2.887 19.271 -1.3011 -0.9673 1.2734 +43982TIP3 OH242008 3.783 6.389 0.096 -0.1379 0.0951 -0.0123 +43982TIP3 H142009 3.733 6.337 0.159 -1.1560 2.6355 1.4243 +43982TIP3 H242010 3.874 6.380 0.124 -0.5316 0.7854 1.5495 +43983TIP3 OH242011 9.028 3.813 21.919 0.0177 -0.0333 -0.1700 +43983TIP3 H142012 9.102 3.772 21.965 1.4147 2.0504 -0.4192 +43983TIP3 H242013 9.047 3.800 21.826 -0.8212 -0.9362 -0.2264 +43984TIP3 OH242014 3.507 5.984 1.175 -0.3580 -0.6528 -0.1247 +43984TIP3 H142015 3.416 5.982 1.146 -0.4586 0.3636 0.0938 +43984TIP3 H242016 3.528 5.893 1.195 -1.1706 -0.9648 -0.6472 +43985TIP3 OH242017 3.304 2.110 0.695 -0.1071 0.0431 0.0535 +43985TIP3 H142018 3.316 2.064 0.778 2.9739 2.9641 1.4703 +43985TIP3 H242019 3.210 2.126 0.690 -0.4428 -0.4375 2.9338 +43986TIP3 OH242020 5.205 11.033 1.494 -0.2557 0.1694 -0.3723 +43986TIP3 H142021 5.170 10.974 1.427 -1.0144 -0.2269 0.3458 +43986TIP3 H242022 5.159 11.115 1.479 -0.8089 -0.0675 -0.0445 +43987TIP3 OH242023 4.759 8.642 2.007 -0.6443 -0.5738 0.4983 +43987TIP3 H142024 4.813 8.685 1.942 -1.0260 0.1852 0.6729 +43987TIP3 H242025 4.672 8.682 1.997 -0.8264 -0.7871 1.1449 +43988TIP3 OH242026 11.025 3.233 22.069 0.0753 0.4604 0.4771 +43988TIP3 H142027 11.112 3.201 22.046 -0.4004 -0.4488 -0.1261 +43988TIP3 H242028 11.031 3.329 22.061 0.7429 0.3456 -0.5740 +43989TIP3 OH242029 7.934 4.688 21.265 -0.2325 0.2856 -0.2548 +43989TIP3 H142030 8.012 4.646 21.227 -0.9255 -0.3653 -1.0008 +43989TIP3 H242031 7.882 4.615 21.298 -0.6592 0.7008 -0.0108 +43990TIP3 OH242032 4.678 3.264 18.994 -0.3020 -0.3120 0.7270 +43990TIP3 H142033 4.717 3.346 19.024 -1.7145 1.0661 -0.9609 +43990TIP3 H242034 4.584 3.282 18.990 -0.4746 -1.3715 -1.4842 +43991TIP3 OH242035 1.699 0.859 2.708 -0.8403 0.0200 -0.2815 +43991TIP3 H142036 1.658 0.943 2.729 -0.8741 0.6429 -2.5241 +43991TIP3 H242037 1.684 0.848 2.614 0.8739 -1.5554 -0.4294 +43992TIP3 OH242038 7.604 1.162 2.322 0.3663 0.2888 -0.0260 +43992TIP3 H142039 7.600 1.241 2.268 -0.6146 1.8668 2.2012 +43992TIP3 H242040 7.516 1.154 2.359 1.2401 -0.1541 2.0817 +43993TIP3 OH242041 9.277 10.143 19.820 0.2691 0.1404 -0.3878 +43993TIP3 H142042 9.233 10.115 19.900 0.2012 -2.1431 -1.1588 +43993TIP3 H242043 9.283 10.064 19.767 1.2866 1.3654 -2.1990 +43994TIP3 OH242044 4.806 8.756 0.916 0.8872 0.1460 -0.1409 +43994TIP3 H142045 4.766 8.669 0.922 1.1633 0.0353 0.1343 +43994TIP3 H242046 4.822 8.769 0.823 0.7883 -0.0711 -0.1895 +43995TIP3 OH242047 3.329 4.271 20.705 -0.2322 0.2210 -0.1298 +43995TIP3 H142048 3.328 4.367 20.708 0.5342 0.2399 -0.2006 +43995TIP3 H242049 3.293 4.250 20.619 2.1047 0.5503 -1.2521 +43996TIP3 OH242050 4.857 6.967 2.436 0.3462 0.5401 -0.0398 +43996TIP3 H142051 4.815 7.038 2.387 0.9146 0.2901 -0.9126 +43996TIP3 H242052 4.785 6.910 2.462 -0.0167 0.9298 -0.1737 +43997TIP3 OH242053 1.750 3.023 1.918 0.0907 0.1388 0.5054 +43997TIP3 H142054 1.775 3.024 1.825 -0.5365 1.6204 0.3196 +43997TIP3 H242055 1.663 2.983 1.918 0.0684 0.1863 0.4398 +43998TIP3 OH242056 5.513 0.083 20.702 -0.0591 0.1927 0.7898 +43998TIP3 H142057 5.485 0.164 20.745 2.2564 0.4537 2.0307 +43998TIP3 H242058 5.472 0.014 20.753 -3.9985 0.4353 -1.6947 +43999TIP3 OH242059 11.059 5.369 0.963 0.3960 0.6018 -0.1778 +43999TIP3 H142060 11.115 5.307 1.011 -1.0951 -2.0169 -1.5559 +43999TIP3 H242061 11.108 5.389 0.884 0.7662 0.9948 0.1439 +44000TIP3 OH242062 6.956 7.402 19.464 0.3214 -0.3003 -0.0895 +44000TIP3 H142063 6.947 7.307 19.461 -2.0100 -0.1393 -2.0521 +44000TIP3 H242064 6.884 7.431 19.521 -1.0565 0.3590 -2.0561 +44001TIP3 OH242065 3.715 8.230 0.361 -0.0596 -0.1951 -0.0128 +44001TIP3 H142066 3.769 8.210 0.284 0.5745 -2.4785 0.9365 +44001TIP3 H242067 3.739 8.319 0.385 -0.1121 0.4949 -2.2953 +44002TIP3 OH242068 3.698 11.467 19.869 -0.1184 0.1886 0.2155 +44002TIP3 H142069 3.686 11.500 19.780 1.7871 1.2825 0.3005 +44002TIP3 H242070 3.624 11.502 19.918 -0.6352 0.4380 -0.7344 +44003TIP3 OH242071 6.944 5.137 19.098 -0.4414 -0.6836 -0.0586 +44003TIP3 H142072 6.894 5.068 19.056 -0.5775 0.1693 -1.3461 +44003TIP3 H242073 6.939 5.211 19.038 0.1642 0.2744 1.0202 +44004TIP3 OH242074 7.087 10.323 1.042 0.2460 -0.3751 0.2375 +44004TIP3 H142075 7.083 10.404 0.992 -1.9761 0.0038 0.9245 +44004TIP3 H242076 7.142 10.265 0.989 0.2685 0.9203 -1.2299 +44005TIP3 OH242077 5.514 10.816 20.427 -0.3306 -0.2468 -0.2235 +44005TIP3 H142078 5.441 10.841 20.371 -1.0096 -1.1804 0.2142 +44005TIP3 H242079 5.592 10.837 20.376 -0.9322 -1.3995 -1.6700 +44006TIP3 OH242080 10.891 5.281 3.021 -0.3991 0.2134 -0.0317 +44006TIP3 H142081 10.913 5.194 3.054 -0.6557 0.0166 -0.3726 +44006TIP3 H242082 10.975 5.317 2.992 -0.4391 -0.3591 -0.9098 +44007TIP3 OH242083 9.926 11.027 1.267 -0.0869 0.1829 0.0429 +44007TIP3 H142084 10.014 11.066 1.261 -0.4631 1.1132 0.4069 +44007TIP3 H242085 9.922 10.993 1.356 0.2103 -0.6428 -0.2481 +44008TIP3 OH242086 9.985 0.814 2.126 0.0260 0.2445 -0.1520 +44008TIP3 H142087 10.047 0.797 2.197 -0.7888 0.9387 0.7668 +44008TIP3 H242088 9.992 0.738 2.069 -1.0555 -1.5628 1.9673 +44009TIP3 OH242089 10.005 7.405 0.790 0.1040 0.3610 -0.4641 +44009TIP3 H142090 10.085 7.389 0.839 -0.2145 0.9922 0.2876 +44009TIP3 H242091 9.957 7.322 0.795 -0.4273 0.7447 1.2732 +44010TIP3 OH242092 5.890 3.179 2.898 0.1377 -0.2237 0.1332 +44010TIP3 H142093 5.869 3.096 2.857 0.1033 -0.3543 0.4146 +44010TIP3 H242094 5.970 3.162 2.948 -0.1768 -0.2355 0.6398 +44011TIP3 OH242095 6.288 7.440 2.843 0.7486 0.6225 -0.5740 +44011TIP3 H142096 6.322 7.499 2.775 1.5319 0.6261 -0.1978 +44011TIP3 H242097 6.211 7.400 2.804 0.2812 1.7859 -0.8934 +44012TIP3 OH242098 1.449 2.949 18.903 -0.3232 -0.0965 0.7015 +44012TIP3 H142099 1.420 3.040 18.912 -0.6511 -0.1807 0.5137 +44012TIP3 H242100 1.490 2.929 18.986 1.4601 0.8336 0.0971 +44013TIP3 OH242101 7.881 5.498 2.440 -0.2042 0.1700 0.3331 +44013TIP3 H142102 7.924 5.506 2.355 1.8587 -1.5086 1.1277 +44013TIP3 H242103 7.921 5.421 2.480 -0.9680 1.0193 2.9266 +44014TIP3 OH242104 9.698 3.017 20.567 0.5002 -0.2921 -0.0225 +44014TIP3 H142105 9.612 3.053 20.589 0.3161 -0.8556 0.1980 +44014TIP3 H242106 9.760 3.085 20.593 0.2664 -0.7658 1.9547 +44015TIP3 OH242107 6.502 10.681 2.466 -0.3416 1.0147 0.1031 +44015TIP3 H142108 6.408 10.679 2.482 -0.8025 3.4294 -1.6634 +44015TIP3 H242109 6.540 10.625 2.534 -3.0754 -0.6527 0.3758 +44016TIP3 OH242110 3.233 1.004 22.128 -0.2488 -0.2136 0.0242 +44016TIP3 H142111 3.173 1.048 22.188 -0.7462 -0.2415 -0.4426 +44016TIP3 H242112 3.229 1.056 22.048 0.9063 0.1992 0.2202 +44017TIP3 OH242113 5.538 0.450 2.547 0.0031 0.0901 0.0901 +44017TIP3 H142114 5.471 0.517 2.556 -0.1043 -0.0659 0.4779 +44017TIP3 H242115 5.510 0.397 2.472 -1.7386 -1.5794 1.8043 +44018TIP3 OH242116 5.258 2.338 18.730 0.0980 -0.2047 -0.0247 +44018TIP3 H142117 5.299 2.330 18.817 2.2630 -0.6455 -1.0163 +44018TIP3 H242118 5.281 2.426 18.701 -0.0895 -0.2792 -0.4078 +44019TIP3 OH242119 3.930 8.456 22.430 0.6251 0.0561 -0.3055 +44019TIP3 H142120 3.918 8.470 22.336 0.9364 -1.5244 -0.6044 +44019TIP3 H242121 3.986 8.379 22.436 2.1133 1.1840 1.1757 +44020TIP3 OH242122 6.185 4.804 0.696 -0.6203 -0.1298 0.1205 +44020TIP3 H142123 6.189 4.749 0.774 0.3389 0.2327 0.3453 +44020TIP3 H242124 6.140 4.884 0.726 -1.7074 -0.6259 -0.1229 +44021TIP3 OH242125 4.977 0.711 1.929 -0.1749 -0.2223 0.6760 +44021TIP3 H142126 4.898 0.745 1.971 -0.2368 -0.4325 0.7302 +44021TIP3 H242127 5.037 0.786 1.926 -0.2189 -0.1705 1.0198 +44022TIP3 OH242128 10.282 11.309 19.536 -0.4548 0.0995 0.6372 +44022TIP3 H142129 10.336 11.339 19.463 -0.9080 -0.8443 -0.1097 +44022TIP3 H242130 10.344 11.269 19.597 -0.2729 -1.0055 -0.2305 +44023TIP3 OH242131 7.017 0.766 20.060 0.1614 -0.1494 0.0336 +44023TIP3 H142132 7.082 0.740 19.995 -0.6296 -0.0890 -0.8037 +44023TIP3 H242133 7.062 0.829 20.116 0.3267 1.2458 -1.6128 +44024TIP3 OH242134 4.325 5.906 2.394 0.4781 0.8545 -0.9185 +44024TIP3 H142135 4.359 5.985 2.437 -0.7137 1.1200 -0.3994 +44024TIP3 H242136 4.269 5.940 2.323 -0.9026 0.5400 -0.0268 +44025TIP3 OH242137 5.659 4.264 2.857 -0.2207 0.0529 -0.5413 +44025TIP3 H142138 5.714 4.308 2.792 1.5075 0.4628 1.0704 +44025TIP3 H242139 5.606 4.202 2.807 1.4870 -0.1183 -2.2607 +44026TIP3 OH242140 5.423 11.034 21.846 -0.1868 -0.1277 0.0021 +44026TIP3 H142141 5.384 11.049 21.932 1.7068 1.3641 0.6835 +44026TIP3 H242142 5.402 11.112 21.795 0.0979 -0.2727 -0.3483 +44027TIP3 OH242143 9.811 9.094 21.201 0.4142 -0.3315 -0.1769 +44027TIP3 H142144 9.905 9.076 21.208 0.2577 -1.3214 -0.3887 +44027TIP3 H242145 9.769 9.015 21.234 -0.3923 1.0099 2.2271 +44028TIP3 OH242146 4.999 6.999 1.212 0.1924 -0.5630 0.1656 +44028TIP3 H142147 4.991 7.020 1.305 -0.8626 4.7414 -0.7908 +44028TIP3 H242148 5.078 7.045 1.184 -1.0446 0.3672 -1.9991 +44029TIP3 OH242149 7.482 10.093 21.856 0.2732 0.7200 0.0329 +44029TIP3 H142150 7.449 10.026 21.916 3.9731 -2.2052 -0.8268 +44029TIP3 H242151 7.490 10.172 21.910 2.2616 -1.4199 3.2168 +44030TIP3 OH242152 7.334 0.654 22.351 -0.1839 0.4577 -0.0277 +44030TIP3 H142153 7.309 0.746 22.342 -0.7552 0.3432 0.3304 +44030TIP3 H242154 7.384 0.651 22.432 -0.5862 0.3727 0.2209 +44031TIP3 OH242155 6.003 11.103 1.519 0.0446 0.1792 -0.2336 +44031TIP3 H142156 6.002 11.199 1.523 1.4846 0.1753 2.3284 +44031TIP3 H242157 5.911 11.078 1.527 -0.3931 1.3311 -1.3692 +44032TIP3 OH242158 5.427 2.794 2.019 -0.3883 0.4215 0.3206 +44032TIP3 H142159 5.486 2.863 2.051 -0.4308 0.3937 0.4603 +44032TIP3 H242160 5.479 2.746 1.956 -0.7077 1.2684 -0.6160 +44033TIP3 OH242161 7.249 5.236 20.988 0.0833 0.2530 0.0832 +44033TIP3 H142162 7.274 5.327 21.006 1.0760 -0.3363 1.8760 +44033TIP3 H242163 7.156 5.232 21.011 0.4344 0.4440 1.6509 +44034TIP3 OH242164 2.589 1.693 1.303 -0.3371 0.6378 0.6401 +44034TIP3 H142165 2.581 1.789 1.309 0.2023 0.6771 0.7019 +44034TIP3 H242166 2.623 1.666 1.388 2.1385 0.6683 -0.2579 +44035TIP3 OH242167 10.361 11.247 1.071 -0.6282 0.9852 0.0766 +44035TIP3 H142168 10.346 11.340 1.050 0.6213 0.9148 -1.2704 +44035TIP3 H242169 10.439 11.248 1.127 -0.9880 0.7837 0.5858 +44036TIP3 OH242170 8.692 1.670 19.058 -0.0925 -0.5838 -0.1735 +44036TIP3 H142171 8.709 1.657 18.965 -0.4791 1.2212 -0.5414 +44036TIP3 H242172 8.599 1.647 19.069 -0.3578 0.2877 -0.4917 +44037TIP3 OH242173 2.924 0.892 1.032 -0.3058 0.4106 0.3651 +44037TIP3 H142174 2.988 0.933 0.975 -0.6173 -0.0140 -0.2988 +44037TIP3 H242175 2.872 0.964 1.066 0.7349 0.8019 1.2041 +44038TIP3 OH242176 6.727 9.759 1.442 -0.2986 0.3507 -0.5066 +44038TIP3 H142177 6.794 9.789 1.504 -0.0099 -1.5926 0.1909 +44038TIP3 H242178 6.645 9.793 1.478 -0.0163 0.1071 0.3990 +44039TIP3 OH242179 7.695 9.688 21.127 0.3791 -0.4844 0.4170 +44039TIP3 H142180 7.604 9.699 21.153 0.9883 2.1318 1.7765 +44039TIP3 H242181 7.740 9.661 21.207 1.0984 0.2212 0.2643 +44040TIP3 OH242182 10.617 3.350 0.017 -0.2016 0.2318 -0.3087 +44040TIP3 H142183 10.700 3.394 0.037 -0.7973 0.5728 1.6675 +44040TIP3 H242184 10.636 3.257 0.029 0.0674 0.2481 -0.5867 +44041TIP3 OH242185 4.960 3.173 20.484 0.0573 -0.1610 -0.1918 +44041TIP3 H142186 5.001 3.093 20.516 0.2637 0.4907 1.2748 +44041TIP3 H242187 4.871 3.148 20.463 -0.5784 -0.4008 2.3626 +44042TIP3 OH242188 6.289 8.978 1.048 -0.0195 -0.6050 0.3371 +44042TIP3 H142189 6.368 8.931 1.023 0.9616 0.7104 0.8171 +44042TIP3 H242190 6.312 9.071 1.037 -1.6861 -0.2075 -0.0444 +44043TIP3 OH242191 2.419 7.301 2.868 -0.2181 0.1063 0.5152 +44043TIP3 H142192 2.335 7.338 2.842 0.2958 1.0605 0.1773 +44043TIP3 H242193 2.439 7.342 2.952 1.1421 1.9648 -0.6286 +44044TIP3 OH242194 7.096 6.132 0.940 -1.0319 0.3041 -0.1127 +44044TIP3 H142195 7.055 6.206 0.985 -1.1809 0.5857 -0.6906 +44044TIP3 H242196 7.189 6.155 0.938 -1.0039 0.2160 0.1885 +44045TIP3 OH242197 3.289 4.897 21.751 -0.0991 -0.0280 0.2527 +44045TIP3 H142198 3.240 4.838 21.693 -0.0446 -0.0766 0.2542 +44045TIP3 H242199 3.262 4.871 21.839 -0.6076 0.4211 0.2269 +44046TIP3 OH242200 8.635 8.075 18.799 -0.7497 0.1036 0.6599 +44046TIP3 H142201 8.651 7.981 18.802 -0.8609 0.0564 -0.0882 +44046TIP3 H242202 8.579 8.088 18.723 1.6372 1.0932 -1.0425 +44047TIP3 OH242203 6.579 2.565 1.772 -0.4628 0.0152 0.0976 +44047TIP3 H142204 6.554 2.489 1.718 -0.3528 -0.0825 0.1832 +44047TIP3 H242205 6.530 2.638 1.734 -0.4581 -0.0708 -0.0771 +44048TIP3 OH242206 4.859 6.044 22.102 -0.4644 0.2311 0.3933 +44048TIP3 H142207 4.901 5.958 22.099 0.4738 0.5873 2.1248 +44048TIP3 H242208 4.799 6.044 22.028 0.5641 -1.3657 -0.4874 +44049TIP3 OH242209 10.235 1.083 0.477 0.9656 0.2024 0.4892 +44049TIP3 H142210 10.140 1.069 0.469 0.8888 0.1130 1.4084 +44049TIP3 H242211 10.255 1.147 0.409 0.3346 -0.1505 -0.0456 +44050TIP3 OH242212 10.566 5.919 19.040 -0.1946 -0.3643 -0.0094 +44050TIP3 H142213 10.633 5.921 18.972 -0.9985 -1.4976 -0.8539 +44050TIP3 H242214 10.613 5.893 19.119 0.7919 1.1893 -0.0282 +44051TIP3 OH242215 2.071 2.944 1.068 0.5993 0.1689 -0.2737 +44051TIP3 H142216 2.142 2.949 1.132 -0.7068 -3.4928 1.7822 +44051TIP3 H242217 2.079 2.856 1.030 -2.7533 -0.4341 0.0908 +44052TIP3 OH242218 4.469 1.443 20.387 0.0556 0.2617 -0.2614 +44052TIP3 H142219 4.468 1.447 20.482 0.2506 -0.2583 -0.2368 +44052TIP3 H242220 4.556 1.409 20.365 0.5481 1.6901 -0.6732 +44053TIP3 OH242221 10.547 2.504 22.513 -0.3420 -0.5509 0.5606 +44053TIP3 H142222 10.595 2.562 22.572 0.7585 -1.3529 0.4821 +44053TIP3 H242223 10.615 2.462 22.460 -1.2583 -0.3377 -0.8500 +44054TIP3 OH242224 6.608 5.129 20.336 0.9316 -0.6048 -0.0403 +44054TIP3 H142225 6.588 5.214 20.376 0.2758 -0.6479 -0.2669 +44054TIP3 H242226 6.694 5.141 20.295 1.3120 -0.3582 0.7937 +44055TIP3 OH242227 9.641 1.187 0.535 0.4951 -0.0580 -0.1208 +44055TIP3 H142228 9.670 1.096 0.544 0.3940 -0.1834 -1.0388 +44055TIP3 H242229 9.695 1.223 0.465 0.5110 0.5833 0.2166 +44056TIP3 OH242230 8.281 9.954 20.457 -0.4909 -0.2049 0.1221 +44056TIP3 H142231 8.331 9.881 20.420 2.6294 2.2309 -0.9879 +44056TIP3 H242232 8.241 9.996 20.381 0.8474 1.3057 0.2040 +44057TIP3 OH242233 2.473 0.165 22.505 0.4661 -1.1175 -0.0246 +44057TIP3 H142234 2.391 0.195 22.468 1.4149 1.4461 -0.2548 +44057TIP3 H242235 2.519 0.123 22.433 -0.1040 -1.4123 -0.2184 +44058TIP3 OH242236 8.902 8.749 21.296 0.6606 0.3622 0.1912 +44058TIP3 H142237 8.911 8.816 21.228 -3.4042 -0.0355 -0.9674 +44058TIP3 H242238 8.895 8.666 21.249 0.0490 -0.1972 1.2203 +44059TIP3 OH242239 10.162 6.354 21.816 0.6824 -0.4086 -0.4671 +44059TIP3 H142240 10.119 6.284 21.866 1.3714 -1.9982 -2.0104 +44059TIP3 H242241 10.098 6.378 21.749 0.9186 -0.3938 -0.6870 +44060TIP3 OH242242 7.332 0.779 2.129 0.1744 -0.5767 0.5617 +44060TIP3 H142243 7.376 0.840 2.069 -1.4421 0.7259 0.5965 +44060TIP3 H242244 7.377 0.696 2.116 0.5679 -0.0965 -1.6998 +44061TIP3 OH242245 8.142 10.122 22.302 -0.1265 -0.2954 0.0787 +44061TIP3 H142246 8.227 10.162 22.286 -0.0975 -0.2231 0.3987 +44061TIP3 H242247 8.143 10.042 22.249 0.0484 -0.1746 -0.0986 +44062TIP3 OH242248 8.133 5.954 0.087 -0.4600 0.3337 -0.2865 +44062TIP3 H142249 8.069 5.896 0.129 0.9757 -0.3201 1.1191 +44062TIP3 H242250 8.141 6.028 0.146 0.7302 -0.0377 0.0581 +44063TIP3 OH242251 2.768 7.259 2.467 -0.2037 0.1191 0.1779 +44063TIP3 H142252 2.684 7.269 2.512 -0.6335 0.3463 -0.6508 +44063TIP3 H242253 2.818 7.336 2.493 -0.5704 0.4178 0.0169 +44064TIP3 OH242254 9.965 8.693 1.722 0.0266 -0.5178 -0.0965 +44064TIP3 H142255 9.895 8.730 1.668 0.1369 -1.6839 -1.0767 +44064TIP3 H242256 9.998 8.619 1.671 0.6138 -1.2271 1.2654 +44065TIP3 OH242257 7.131 0.135 22.455 0.1167 0.2437 -0.2784 +44065TIP3 H142258 7.139 0.041 22.475 -0.4833 0.0816 -0.7692 +44065TIP3 H242259 7.037 0.151 22.450 0.2201 0.7827 -0.6034 +44066TIP3 OH242260 8.679 10.826 19.546 0.1780 0.4234 -0.0463 +44066TIP3 H142261 8.735 10.898 19.516 -0.1002 0.3762 -0.6746 +44066TIP3 H242262 8.603 10.828 19.489 -0.2631 0.2026 0.5247 +44067TIP3 OH242263 11.102 2.526 0.310 -0.1931 -0.3612 -0.5045 +44067TIP3 H142264 11.042 2.526 0.385 -1.0847 -0.2286 -1.2032 +44067TIP3 H242265 11.157 2.603 0.324 1.3602 -1.7128 1.3252 +44068TIP3 OH242266 11.518 6.413 2.296 -0.7043 -0.8007 -0.2707 +44068TIP3 H142267 11.533 6.341 2.356 -0.6238 -2.0723 -1.7375 +44068TIP3 H242268 11.578 6.396 2.223 -0.2732 1.0766 -0.4006 +44069TIP3 OH242269 1.439 6.811 18.476 -0.1542 -0.0402 0.1046 +44069TIP3 H142270 1.501 6.805 18.549 1.3128 1.2166 -0.9719 +44069TIP3 H242271 1.434 6.721 18.442 2.1690 0.0364 -0.6040 +44070TIP3 OH242272 10.802 8.327 3.263 -0.0789 -0.1865 -0.8460 +44070TIP3 H142273 10.836 8.238 3.256 -1.4876 -0.5999 -3.5032 +44070TIP3 H242274 10.707 8.318 3.258 -0.4206 1.3374 1.2956 +44071TIP3 OH242275 10.072 6.874 21.106 0.2165 -0.2847 1.1306 +44071TIP3 H142276 10.127 6.850 21.180 -0.2370 -0.8222 1.3055 +44071TIP3 H242277 10.046 6.965 21.124 -1.6994 -1.0730 2.8150 +44072TIP3 OH242278 5.515 1.594 0.786 0.1946 -0.3982 -0.2154 +44072TIP3 H142279 5.596 1.545 0.768 0.2216 -0.2450 -0.5124 +44072TIP3 H242280 5.465 1.588 0.705 1.0238 1.6828 -0.9475 +44073TIP3 OH242281 10.821 8.234 22.456 -0.3099 0.2912 -0.6095 +44073TIP3 H142282 10.844 8.321 22.489 0.8325 -0.3133 0.2600 +44073TIP3 H242283 10.746 8.249 22.399 0.7138 2.0396 -1.5901 +44074TIP3 OH242284 7.257 4.523 19.941 -0.0606 0.9766 -0.3556 +44074TIP3 H142285 7.330 4.461 19.955 0.9332 1.7647 -1.7790 +44074TIP3 H242286 7.183 4.467 19.916 0.3478 0.2439 0.0190 +44075TIP3 OH242287 1.505 11.166 20.174 0.9447 0.0125 -0.1650 +44075TIP3 H142288 1.541 11.167 20.086 -1.9413 1.3838 -1.4487 +44075TIP3 H242289 1.472 11.255 20.188 -0.9680 -0.8557 1.2531 +44076TIP3 OH242290 5.386 6.194 2.119 -0.5295 0.0160 0.2713 +44076TIP3 H142291 5.386 6.239 2.204 0.8967 0.9859 -0.2091 +44076TIP3 H242292 5.426 6.109 2.137 -0.1516 0.2498 0.5591 +44077TIP3 OH242293 7.649 1.627 21.661 -0.2659 -0.3393 -0.0392 +44077TIP3 H142294 7.586 1.698 21.673 0.4980 0.6483 -1.5887 +44077TIP3 H242295 7.602 1.562 21.608 -1.1115 -1.2687 1.7337 +44078TIP3 OH242296 1.810 3.914 0.239 0.3230 -0.2613 0.0395 +44078TIP3 H142297 1.720 3.886 0.222 0.4376 -0.0540 -0.9515 +44078TIP3 H242298 1.831 3.875 0.324 -1.1740 0.8468 0.9769 +44079TIP3 OH242299 7.933 4.021 19.525 -0.1701 0.4795 -0.1962 +44079TIP3 H142300 7.880 3.956 19.571 -0.2236 -0.7164 -1.8612 +44079TIP3 H242301 7.879 4.047 19.451 1.8020 -1.4204 -2.4556 +44080TIP3 OH242302 8.062 3.483 20.816 0.5283 -0.2877 -0.5616 +44080TIP3 H142303 8.137 3.539 20.795 0.7769 -0.3986 0.0058 +44080TIP3 H242304 7.988 3.542 20.819 0.9102 0.1501 0.7761 +44081TIP3 OH242305 8.158 7.859 0.691 0.4064 0.6249 -0.7513 +44081TIP3 H142306 8.078 7.811 0.713 -0.0618 1.6120 -0.2476 +44081TIP3 H242307 8.209 7.796 0.640 1.0553 -1.4142 2.1401 +44082TIP3 OH242308 0.824 0.561 2.670 0.7914 -0.7832 -0.0905 +44082TIP3 H142309 0.758 0.495 2.653 -0.7160 1.1748 -2.3928 +44082TIP3 H242310 0.801 0.597 2.756 -1.9493 0.6479 -1.3277 +44083TIP3 OH242311 7.572 10.900 20.854 -0.0751 -0.3792 0.5626 +44083TIP3 H142312 7.547 10.926 20.943 0.0033 1.2650 0.1448 +44083TIP3 H242313 7.534 10.968 20.798 0.4649 -1.0085 -0.5965 +44084TIP3 OH242314 7.662 3.866 22.339 0.3097 -0.5803 0.0090 +44084TIP3 H142315 7.691 3.826 22.422 -1.4514 -1.7100 0.1250 +44084TIP3 H242316 7.629 3.792 22.288 -0.8823 0.4300 -0.7174 +44085TIP3 OH242317 4.456 1.742 1.070 0.3322 -0.0172 -0.8248 +44085TIP3 H142318 4.384 1.740 1.132 0.6701 2.8428 -0.1959 +44085TIP3 H242319 4.512 1.669 1.096 -0.7423 -0.3489 0.6933 +44086TIP3 OH242320 11.491 7.712 0.083 -0.6362 0.5832 -0.3345 +44086TIP3 H142321 11.586 7.697 0.082 -0.8217 -0.8406 -1.9283 +44086TIP3 H242322 11.469 7.720 0.175 0.8215 -0.7510 0.1858 +44087TIP3 OH242323 4.273 7.299 20.954 0.3431 -0.1866 0.3921 +44087TIP3 H142324 4.230 7.303 20.868 -0.1497 -0.9592 0.5890 +44087TIP3 H242325 4.329 7.222 20.950 2.1241 1.0595 -0.0169 +44088TIP3 OH242326 11.371 2.270 18.921 0.3926 -0.3297 -0.0434 +44088TIP3 H142327 11.368 2.338 18.854 0.9176 0.4779 0.7472 +44088TIP3 H242328 11.298 2.212 18.899 -2.4851 2.4769 1.4138 +44089TIP3 OH242329 8.068 11.460 1.924 0.3337 -0.4075 -0.4471 +44089TIP3 H142330 7.988 11.430 1.967 -0.0174 -0.6038 -1.2092 +44089TIP3 H242331 8.044 11.543 1.882 0.8978 0.2069 0.4158 +44090TIP3 OH242332 8.642 4.245 1.612 -0.0758 -0.0229 -0.6583 +44090TIP3 H142333 8.567 4.229 1.554 0.5733 -1.0295 -1.2406 +44090TIP3 H242334 8.614 4.211 1.697 -1.0639 1.5320 -0.3118 +44091TIP3 OH242335 6.656 5.764 21.515 0.0710 0.5538 -0.2824 +44091TIP3 H142336 6.663 5.767 21.420 1.9469 -0.9652 -0.2651 +44091TIP3 H242337 6.700 5.843 21.545 1.7235 -0.1856 -0.6624 +44092TIP3 OH242338 6.377 4.660 20.531 -0.0912 -0.5434 0.4879 +44092TIP3 H142339 6.419 4.690 20.451 0.6468 0.3642 1.1927 +44092TIP3 H242340 6.443 4.673 20.599 -1.6549 1.5062 1.7300 +44093TIP3 OH242341 0.586 2.446 2.085 -0.0213 -0.0571 -0.0464 +44093TIP3 H142342 0.524 2.439 2.157 0.9214 1.4684 0.9945 +44093TIP3 H242343 0.605 2.540 2.079 2.4201 -0.4697 -0.0667 +44094TIP3 OH242344 0.126 8.942 20.432 0.4358 -0.0811 0.4228 +44094TIP3 H142345 0.191 8.901 20.376 -0.3308 -1.3356 0.4029 +44094TIP3 H242346 0.050 8.884 20.426 -0.4375 0.9735 0.9853 +44095TIP3 OH242347 11.280 1.483 21.869 0.0689 0.3227 -0.6854 +44095TIP3 H142348 11.274 1.390 21.890 -0.3267 0.9370 2.5612 +44095TIP3 H242349 11.200 1.502 21.821 0.1365 -0.9881 -1.3601 +44096TIP3 OH242350 8.891 3.529 2.123 0.4155 -0.1615 -0.1446 +44096TIP3 H142351 8.890 3.625 2.122 0.6533 -0.0734 2.0238 +44096TIP3 H242352 8.979 3.506 2.093 1.5194 0.4948 2.3183 +44097TIP3 OH242353 2.935 5.056 1.994 -0.6320 0.7132 -0.3548 +44097TIP3 H142354 2.891 4.971 1.983 1.7790 -0.7247 0.4342 +44097TIP3 H242355 2.899 5.110 1.924 -1.2958 -1.3643 -1.7310 +44098TIP3 OH242356 10.340 11.382 2.086 0.5578 0.0029 -0.1291 +44098TIP3 H142357 10.389 11.329 2.149 -0.0504 0.8846 1.1103 +44098TIP3 H242358 10.320 11.320 2.015 -0.3687 -1.5468 1.3941 +44099TIP3 OH242359 10.780 4.520 22.202 -0.5641 -0.1820 -0.1718 +44099TIP3 H142360 10.772 4.583 22.130 0.2428 -0.0708 -0.1697 +44099TIP3 H242361 10.782 4.574 22.281 -2.7864 -0.3584 0.0684 +44100TIP3 OH242362 6.715 0.954 20.528 -0.0744 -0.0437 -0.2120 +44100TIP3 H142363 6.729 0.937 20.435 -0.3692 1.4451 -0.5581 +44100TIP3 H242364 6.781 1.019 20.551 -0.7034 0.4174 0.3334 +44101TIP3 OH242365 2.552 2.595 0.908 0.5100 -0.0013 -0.0002 +44101TIP3 H142366 2.463 2.627 0.893 0.0578 -0.2817 1.8455 +44101TIP3 H242367 2.606 2.673 0.910 0.0765 0.2929 0.2883 +44102TIP3 OH242368 8.141 7.397 21.084 0.1523 -0.2641 0.1057 +44102TIP3 H142369 8.218 7.449 21.061 -0.7867 0.7899 -0.7807 +44102TIP3 H242370 8.133 7.408 21.179 -0.2440 1.5769 -0.1055 +44103TIP3 OH242371 0.175 1.745 1.207 -0.3263 -0.8505 0.1248 +44103TIP3 H142372 0.196 1.839 1.211 -3.8631 0.0348 0.6681 +44103TIP3 H242373 0.246 1.703 1.256 0.5438 1.6832 1.2117 +44104TIP3 OH242374 8.096 10.043 19.175 -0.4834 -0.5456 -0.1230 +44104TIP3 H142375 8.036 10.088 19.116 -1.3842 -0.0561 1.1155 +44104TIP3 H242376 8.059 9.955 19.185 0.0123 -0.8334 -0.7522 +44105TIP3 OH242377 3.445 8.622 1.488 0.2627 0.0606 0.2452 +44105TIP3 H142378 3.398 8.543 1.516 0.7073 -0.1801 0.3194 +44105TIP3 H242379 3.393 8.694 1.524 -0.1948 -0.1900 0.1040 +44106TIP3 OH242380 0.753 4.831 2.419 0.1310 -0.3916 -0.1434 +44106TIP3 H142381 0.672 4.783 2.437 0.4197 -0.3233 1.5652 +44106TIP3 H242382 0.822 4.765 2.429 0.4113 -0.0097 0.5045 +44107TIP3 OH242383 11.226 1.200 21.878 0.0243 0.7609 -0.0883 +44107TIP3 H142384 11.167 1.135 21.840 -0.8374 1.7901 -0.5762 +44107TIP3 H242385 11.313 1.161 21.871 -0.6273 -0.9960 1.0919 +44108TIP3 OH242386 1.286 11.347 22.242 -0.2754 -0.0413 0.0515 +44108TIP3 H142387 1.370 11.314 22.209 -0.2028 1.2107 -1.0907 +44108TIP3 H242388 1.296 11.348 22.337 1.1741 0.4986 -0.0901 +44109TIP3 OH242389 2.974 2.530 0.443 0.0338 -0.2300 0.4016 +44109TIP3 H142390 2.896 2.585 0.447 -0.9134 -1.5098 0.3686 +44109TIP3 H242391 2.955 2.467 0.374 1.2634 -0.3480 0.1417 +44110TIP3 OH242392 5.456 11.486 20.383 -0.1159 -0.0153 -0.3625 +44110TIP3 H142393 5.383 11.424 20.378 -0.0778 -0.1467 0.5688 +44110TIP3 H242394 5.439 11.537 20.462 1.0423 -0.3723 0.1448 +44111TIP3 OH242395 0.902 7.224 22.128 -0.0904 0.2646 -0.3279 +44111TIP3 H142396 0.895 7.315 22.099 -0.6367 0.2307 -0.3134 +44111TIP3 H242397 0.812 7.197 22.142 0.1099 -0.0504 0.3862 +44112TIP3 OH242398 10.599 5.360 21.804 0.3232 -0.3510 0.4515 +44112TIP3 H142399 10.602 5.456 21.801 2.6181 -0.2733 1.9874 +44112TIP3 H242400 10.512 5.337 21.772 0.0206 2.1870 -0.7858 +44113TIP3 OH242401 0.939 6.057 20.370 0.4064 0.1709 0.3216 +44113TIP3 H142402 0.977 6.127 20.318 -1.2395 0.8439 -0.0599 +44113TIP3 H242403 0.933 5.983 20.311 2.7750 -0.5475 0.9164 +44114TIP3 OH242404 2.559 5.479 21.059 -1.0057 0.4465 -0.7939 +44114TIP3 H142405 2.517 5.447 21.139 0.4463 0.0918 -0.1416 +44114TIP3 H242406 2.486 5.503 21.001 -2.0824 0.4761 0.5311 +44115TIP3 OH242407 8.565 6.096 21.018 -0.1058 -0.3436 0.4544 +44115TIP3 H142408 8.631 6.166 21.011 -0.4908 -0.1559 -3.0020 +44115TIP3 H242409 8.483 6.142 21.035 -0.2906 0.0924 -1.4120 +44116TIP3 OH242410 8.435 2.704 3.154 -0.1875 0.0329 -0.3246 +44116TIP3 H142411 8.480 2.776 3.109 -1.1956 0.3189 -0.9041 +44116TIP3 H242412 8.374 2.748 3.213 -0.6802 -0.3329 -0.5499 +44117TIP3 OH242413 9.301 1.599 2.502 0.1130 0.5432 -0.0710 +44117TIP3 H142414 9.212 1.598 2.467 0.4091 -0.8434 -0.8422 +44117TIP3 H242415 9.298 1.541 2.578 0.8160 -1.2557 -1.3652 +44118TIP3 OH242416 1.178 10.652 1.198 -0.3597 -0.2166 0.0480 +44118TIP3 H142417 1.202 10.572 1.152 -0.0505 0.8906 -1.8372 +44118TIP3 H242418 1.261 10.696 1.217 -0.5291 -0.2825 0.9856 +44119TIP3 OH242419 4.950 1.366 2.011 -0.4191 -0.1966 -0.0261 +44119TIP3 H142420 4.992 1.288 1.977 -2.6038 -1.1370 -0.7602 +44119TIP3 H242421 4.965 1.363 2.105 0.3420 -0.9688 -0.1636 +44120TIP3 OH242422 8.878 3.836 2.449 0.3118 -0.0132 0.2631 +44120TIP3 H142423 8.923 3.799 2.525 -0.9157 0.1540 1.1086 +44120TIP3 H242424 8.789 3.802 2.455 0.1166 0.2416 -0.9514 +44121TIP3 OH242425 4.137 6.617 1.529 -0.1592 0.3710 0.8223 +44121TIP3 H142426 4.180 6.537 1.561 0.6450 0.6701 0.5147 +44121TIP3 H242427 4.096 6.655 1.607 -0.1566 -0.0937 1.0576 +44122TIP3 OH242428 1.915 7.696 21.479 0.2572 0.0158 0.5604 +44122TIP3 H142429 1.938 7.617 21.431 1.3360 0.4526 0.3307 +44122TIP3 H242430 1.826 7.680 21.510 1.0505 -2.0463 2.0559 +44123TIP3 OH242431 3.402 7.727 0.055 -0.0318 0.1437 0.2819 +44123TIP3 H142432 3.307 7.723 0.054 -0.0906 1.1735 0.6155 +44123TIP3 H242433 3.423 7.807 0.006 0.5745 0.8583 1.6555 +44124TIP3 OH242434 8.386 5.354 0.747 -0.2676 0.8561 -0.2357 +44124TIP3 H142435 8.302 5.396 0.727 0.1382 1.4127 -0.8263 +44124TIP3 H242436 8.373 5.312 0.832 -2.1010 -1.6472 -1.6088 +44125TIP3 OH242437 9.233 3.157 2.833 0.1604 -0.0224 -0.7070 +44125TIP3 H142438 9.215 3.065 2.851 1.0189 -0.5563 -2.3742 +44125TIP3 H242439 9.324 3.169 2.861 -0.2985 0.6614 0.5921 +44126TIP3 OH242440 1.534 3.016 2.318 -0.1943 -0.2246 0.1411 +44126TIP3 H142441 1.485 2.992 2.396 -0.9434 0.4462 -0.0961 +44126TIP3 H242442 1.466 3.026 2.250 0.3692 -0.1411 -0.4157 +44127TIP3 OH242443 7.339 2.749 20.466 -0.6195 -0.1335 -0.2279 +44127TIP3 H142444 7.392 2.702 20.530 0.0525 -2.3978 -2.2994 +44127TIP3 H242445 7.259 2.697 20.458 -2.1807 1.8906 1.0144 +44128TIP3 OH242446 11.171 6.561 22.070 0.1343 -0.0155 0.0713 +44128TIP3 H142447 11.076 6.571 22.062 -0.1103 -0.4789 1.8678 +44128TIP3 H242448 11.188 6.471 22.042 0.3114 0.5520 -1.8113 +44129TIP3 OH242449 7.279 6.676 21.452 -0.1723 0.5487 -0.5043 +44129TIP3 H142450 7.218 6.746 21.473 -0.9615 -0.7156 1.8600 +44129TIP3 H242451 7.243 6.636 21.373 -1.4688 0.9256 -0.1374 +44130TIP3 OH242452 2.324 5.188 19.872 0.6103 -0.0852 -0.4327 +44130TIP3 H142453 2.416 5.173 19.854 1.1540 1.3317 0.9226 +44130TIP3 H242454 2.304 5.132 19.946 0.5579 0.0867 -0.3159 +44131TIP3 OH242455 6.231 4.153 22.192 -0.1875 0.0510 -0.3659 +44131TIP3 H142456 6.278 4.110 22.120 -1.4320 -1.3125 -0.4211 +44131TIP3 H242457 6.262 4.108 22.270 0.2249 0.6749 -0.1614 +44132TIP3 OH242458 1.088 10.897 1.928 0.1843 -0.8662 -0.2010 +44132TIP3 H142459 1.079 10.866 2.018 -0.9508 -2.4351 -0.8055 +44132TIP3 H242460 1.028 10.842 1.878 -2.2011 2.4992 -1.3735 +44133TIP3 OH242461 5.927 8.846 2.584 -0.3714 0.0110 0.4814 +44133TIP3 H142462 5.891 8.794 2.656 -0.8475 1.5778 1.4056 +44133TIP3 H242463 5.945 8.932 2.622 3.0750 -0.2073 -0.2711 +44134TIP3 OH242464 9.243 11.407 20.794 0.2451 0.2778 0.2690 +44134TIP3 H142465 9.192 11.488 20.787 1.1244 0.8398 0.1356 +44134TIP3 H242466 9.334 11.435 20.782 0.5619 -0.7397 0.1780 +44135TIP3 OH242467 5.017 4.558 20.064 0.6295 -0.2033 -0.3076 +44135TIP3 H142468 5.112 4.560 20.054 0.7414 -1.0482 0.5201 +44135TIP3 H242469 5.000 4.602 20.147 0.2127 0.7744 -0.8932 +44136TIP3 OH242470 5.243 7.718 19.962 -0.2041 0.0668 0.3337 +44136TIP3 H142471 5.211 7.781 19.897 0.3666 -0.0947 -0.1208 +44136TIP3 H242472 5.172 7.655 19.972 -0.3233 0.1282 -0.0985 +44137TIP3 OH242473 7.142 0.133 2.337 0.3361 0.2629 -0.2459 +44137TIP3 H142474 7.201 0.087 2.278 3.0634 -0.7880 3.0376 +44137TIP3 H242475 7.100 0.064 2.388 0.3828 1.2182 1.1183 +44138TIP3 OH242476 3.472 8.793 0.350 -0.2681 -0.6898 0.1433 +44138TIP3 H142477 3.424 8.831 0.276 -0.7391 -1.2418 0.1577 +44138TIP3 H242478 3.485 8.866 0.410 -1.7020 -0.6534 0.4485 +44139TIP3 OH242479 6.864 8.294 2.345 0.1852 -0.4027 -0.1700 +44139TIP3 H142480 6.958 8.311 2.353 -0.0154 0.9480 -0.3471 +44139TIP3 H242481 6.830 8.372 2.301 -0.7130 -1.7847 -2.0627 +44140TIP3 OH242482 10.780 2.584 22.185 -0.1764 0.2448 0.0967 +44140TIP3 H142483 10.772 2.516 22.252 0.0273 -0.5675 -0.6771 +44140TIP3 H242484 10.791 2.665 22.234 -0.9629 -0.2047 1.0492 +44141TIP3 OH242485 3.560 10.027 1.401 -0.0048 0.6816 -0.1791 +44141TIP3 H142486 3.492 9.979 1.353 0.5918 1.9015 -2.4156 +44141TIP3 H242487 3.551 10.117 1.370 2.6333 0.8726 -0.5946 +44142TIP3 OH242488 3.417 9.747 21.326 -0.0148 -0.1086 -0.5966 +44142TIP3 H142489 3.332 9.786 21.347 0.3865 0.6109 -0.2910 +44142TIP3 H242490 3.461 9.814 21.273 0.0741 -0.7801 -1.3972 +44143TIP3 OH242491 5.372 2.768 22.008 0.4433 -0.0578 -0.0054 +44143TIP3 H142492 5.401 2.678 21.996 -0.6617 -0.3066 -0.9306 +44143TIP3 H242493 5.290 2.761 22.056 0.3086 0.4616 -0.1482 +44144TIP3 OH242494 0.540 11.004 0.378 -0.1962 0.1077 0.5788 +44144TIP3 H142495 0.629 10.982 0.350 0.0121 -0.0936 1.3852 +44144TIP3 H242496 0.535 11.099 0.367 -0.4045 -0.0437 -0.9239 +44145TIP3 OH242497 7.125 7.895 0.708 0.0120 0.4408 -0.2602 +44145TIP3 H142498 7.105 7.950 0.784 1.7388 -0.2714 0.7583 +44145TIP3 H242499 7.220 7.901 0.698 0.1363 -1.6202 -0.6602 +44146TIP3 OH242500 7.622 1.579 20.937 -0.4451 -0.0422 0.2311 +44146TIP3 H142501 7.597 1.657 20.887 -1.0775 -0.6823 -0.4863 +44146TIP3 H242502 7.640 1.513 20.871 -0.6353 -0.7163 0.8359 +44147TIP3 OH242503 5.096 0.037 21.726 0.3760 0.2454 0.0516 +44147TIP3 H142504 5.074 -0.054 21.749 -0.3989 0.4567 0.1684 +44147TIP3 H242505 5.011 0.079 21.710 0.6975 1.0732 0.4759 +44148TIP3 OH242506 9.767 10.333 20.370 -0.3900 -0.0585 0.3385 +44148TIP3 H142507 9.742 10.406 20.426 0.6147 0.3521 0.2543 +44148TIP3 H242508 9.723 10.351 20.287 -1.1698 -0.2189 0.7042 +44149TIP3 OH242509 8.187 1.180 0.564 -0.0221 0.4663 -0.9510 +44149TIP3 H142510 8.104 1.185 0.516 -0.4689 0.8465 -0.1824 +44149TIP3 H242511 8.255 1.182 0.497 -0.6495 -0.5220 -1.6314 +44150TIP3 OH242512 9.260 2.412 21.597 -0.2619 0.4115 0.1922 +44150TIP3 H142513 9.203 2.489 21.602 -1.2348 -0.3434 1.4509 +44150TIP3 H242514 9.200 2.338 21.594 0.6289 -0.4342 1.8076 +44151TIP3 OH242515 5.374 2.105 21.241 0.0715 0.6358 -0.0115 +44151TIP3 H142516 5.347 2.167 21.173 0.6765 -0.1300 -0.9834 +44151TIP3 H242517 5.299 2.101 21.301 -0.7764 0.7981 -1.0280 +44152TIP3 OH242518 10.660 7.134 19.214 0.4691 0.1497 -0.2940 +44152TIP3 H142519 10.603 7.058 19.205 2.0772 -1.2830 0.9006 +44152TIP3 H242520 10.655 7.178 19.129 -2.9973 0.5997 0.0245 +44153TIP3 OH242521 3.412 3.451 21.434 0.2924 -0.2867 -0.8470 +44153TIP3 H142522 3.473 3.436 21.506 0.6942 -0.5291 -1.2309 +44153TIP3 H242523 3.462 3.505 21.372 0.4057 -1.1831 -1.5495 +44154TIP3 OH242524 11.434 1.578 19.908 -0.6586 0.4426 0.9259 +44154TIP3 H142525 11.510 1.603 19.960 -0.3959 2.6132 -0.3507 +44154TIP3 H242526 11.466 1.570 19.818 -1.3525 -1.9157 0.8135 +44155TIP3 OH242527 7.947 11.550 2.302 -0.4127 0.3743 0.0014 +44155TIP3 H142528 8.010 11.610 2.262 -0.7065 0.6912 0.0031 +44155TIP3 H242529 8.000 11.476 2.333 -0.4110 -1.2118 -3.3010 +44156TIP3 OH242530 0.550 2.203 22.087 0.5217 -0.1559 -0.8799 +44156TIP3 H142531 0.575 2.267 22.021 0.4314 -0.1886 -0.9472 +44156TIP3 H242532 0.628 2.150 22.101 1.5776 1.8127 1.3702 +44157TIP3 OH242533 8.636 7.482 19.020 0.1748 0.2301 0.0887 +44157TIP3 H142534 8.706 7.506 18.961 -0.6677 0.2118 -0.9514 +44157TIP3 H242535 8.652 7.390 19.040 1.3476 0.6382 1.1724 +44158TIP3 OH242536 0.778 1.901 20.492 0.0070 -0.5096 0.9262 +44158TIP3 H142537 0.690 1.870 20.474 -0.5001 -0.5697 3.1996 +44158TIP3 H242538 0.796 1.964 20.422 -1.8368 -0.4761 0.4376 +44159TIP3 OH242539 10.786 6.318 2.380 -0.1085 0.3633 -0.2423 +44159TIP3 H142540 10.715 6.350 2.324 -0.1128 -2.2145 -1.8268 +44159TIP3 H242541 10.744 6.301 2.464 -0.9834 0.4601 -0.6482 +44160TIP3 OH242542 0.129 0.248 2.900 -0.4137 -0.3171 0.2252 +44160TIP3 H142543 0.063 0.255 2.831 -0.7121 -0.4430 0.4989 +44160TIP3 H242544 0.125 0.157 2.928 -0.4076 -0.2276 0.5231 +44161TIP3 OH242545 0.280 4.645 3.282 0.0839 -0.0425 0.0011 +44161TIP3 H142546 0.355 4.633 3.223 0.4225 0.5445 0.2984 +44161TIP3 H242547 0.319 4.672 3.365 -0.4857 0.8995 -0.0175 +44162TIP3 OH242548 5.334 4.817 20.144 -0.0846 -0.4789 0.5379 +44162TIP3 H142549 5.423 4.782 20.153 0.6265 0.4796 -1.7297 +44162TIP3 H242550 5.280 4.741 20.123 0.3703 -0.9577 1.0720 +44163TIP3 OH242551 2.197 1.383 20.018 0.3942 -0.5687 0.1399 +44163TIP3 H142552 2.127 1.418 20.073 -0.2836 -1.0216 -0.4193 +44163TIP3 H242553 2.256 1.457 20.005 -0.1432 -0.0916 0.3561 +44164TIP3 OH242554 4.704 8.759 21.595 -0.2114 -0.0048 0.0772 +44164TIP3 H142555 4.717 8.687 21.534 0.3714 0.6012 -0.5339 +44164TIP3 H242556 4.676 8.832 21.539 0.7209 0.6743 0.4685 +44165TIP3 OH242557 9.925 7.798 2.653 -0.3900 -0.0094 -0.3004 +44165TIP3 H142558 9.915 7.776 2.745 -0.4813 1.7934 0.1420 +44165TIP3 H242559 9.870 7.734 2.607 0.6850 -1.7868 0.7455 +44166TIP3 OH242560 9.941 5.799 3.545 -0.0631 -0.1819 -0.7390 +44166TIP3 H142561 9.951 5.715 3.589 0.6195 -0.7052 -1.8315 +44166TIP3 H242562 9.998 5.859 3.594 -0.2747 -0.4324 -0.1747 +44167TIP3 OH242563 6.980 5.603 22.095 -0.0753 -0.7189 0.3333 +44167TIP3 H142564 7.037 5.642 22.161 0.9705 -1.0680 -0.3550 +44167TIP3 H242565 6.983 5.664 22.021 -0.4161 -0.8571 0.2001 +44168TIP3 OH242566 8.453 0.122 2.459 -0.1036 0.1945 -0.1708 +44168TIP3 H142567 8.499 0.172 2.392 2.3253 -1.5655 0.0639 +44168TIP3 H242568 8.488 0.155 2.542 -0.5664 0.0112 0.1020 +44169TIP3 OH242569 0.961 7.428 9.612 0.4789 -0.7887 -0.0012 +44169TIP3 H142570 1.043 7.380 9.602 -0.0889 -1.6136 -0.8173 +44169TIP3 H242571 0.987 7.520 9.615 1.4708 -1.0685 0.2291 +44170TIP3 OH242572 10.383 7.167 -0.016 -0.2183 -0.2339 -0.3734 +44170TIP3 H142573 10.474 7.137 -0.015 0.0584 0.5319 1.9239 +44170TIP3 H242574 10.353 7.156 0.074 -2.3798 -0.3066 -1.0386 +44171TIP3 OH242575 4.933 11.554 1.312 0.2238 -0.0598 0.1967 +44171TIP3 H142576 4.906 11.644 1.331 0.3111 0.8248 -3.3171 +44171TIP3 H242577 4.854 11.502 1.325 -0.4935 0.9185 -0.1834 +44172TIP3 OH242578 3.608 11.171 22.064 0.1445 -0.2406 0.9768 +44172TIP3 H142579 3.585 11.167 22.157 -1.1977 -3.1886 0.6364 +44172TIP3 H242580 3.534 11.215 22.022 0.0093 -0.3333 1.1177 +44173TIP3 OH242581 9.289 3.319 1.168 -0.2851 0.3703 -0.7311 +44173TIP3 H142582 9.355 3.254 1.192 -1.0574 -0.0347 0.3770 +44173TIP3 H242583 9.272 3.304 1.075 0.5554 -0.0715 -0.8219 +44174TIP3 OH242584 10.677 4.738 0.676 0.4016 -0.6448 -0.5141 +44174TIP3 H142585 10.716 4.668 0.623 -0.8348 0.2800 -2.7716 +44174TIP3 H242586 10.606 4.772 0.622 -0.3369 1.0139 1.3926 +44175TIP3 OH242587 10.818 9.274 13.749 0.1287 0.5932 -0.2106 +44175TIP3 H142588 10.782 9.191 13.717 -0.9482 0.7265 0.6122 +44175TIP3 H242589 10.912 9.258 13.757 -0.3295 -1.3511 2.2337 +44176TIP3 OH242590 7.286 1.966 1.516 0.3376 0.1310 -0.0718 +44176TIP3 H142591 7.303 1.873 1.505 0.5454 0.3122 -1.4967 +44176TIP3 H242592 7.199 1.970 1.557 -0.1529 -0.6930 -0.9789 +44177TIP3 OH242593 0.316 8.346 20.204 -0.2649 -0.8311 0.1256 +44177TIP3 H142594 0.320 8.386 20.291 0.3355 1.3988 -0.8751 +44177TIP3 H242595 0.263 8.267 20.217 0.9734 -1.3508 2.7854 +44178TIP3 OH242596 8.815 2.168 19.992 0.1776 -0.4108 0.7275 +44178TIP3 H142597 8.751 2.139 20.057 0.9455 -2.6305 0.5808 +44178TIP3 H242598 8.898 2.130 20.021 0.7179 -0.6864 -1.0242 +44179TIP3 OH242599 1.188 4.494 20.508 0.0501 -0.7386 0.4038 +44179TIP3 H142600 1.163 4.581 20.538 -1.5049 -1.2741 0.7931 +44179TIP3 H242601 1.120 4.436 20.544 0.0958 -1.8757 -1.2263 +44180TIP3 OH242602 0.011 4.692 21.655 0.4447 0.7285 -0.1346 +44180TIP3 H142603 0.053 4.665 21.573 1.6466 2.0860 0.0006 +44180TIP3 H242604 -0.047 4.764 21.629 -0.5741 -0.0392 -0.0525 +44181TIP3 OH242605 7.536 7.518 20.833 -1.0167 0.1715 -0.0579 +44181TIP3 H142606 7.529 7.541 20.740 -3.0351 0.5850 0.1484 +44181TIP3 H242607 7.478 7.442 20.842 0.8494 -1.2630 0.4723 +44182TIP3 OH242608 4.837 6.513 21.418 -0.7498 0.5949 -0.2736 +44182TIP3 H142609 4.760 6.464 21.388 0.1951 -0.5811 -0.8746 +44182TIP3 H242610 4.900 6.446 21.442 -0.3481 1.5345 1.4733 +44183TIP3 OH242611 10.977 10.136 20.865 0.0712 -1.0246 0.2815 +44183TIP3 H142612 11.030 10.144 20.944 0.3108 0.5083 -0.0163 +44183TIP3 H242613 10.886 10.143 20.896 0.1540 -0.7186 0.4538 +44184TIP3 OH242614 9.334 8.580 19.288 -0.3482 0.2399 -0.0154 +44184TIP3 H142615 9.404 8.635 19.324 2.2667 -2.6752 -0.2572 +44184TIP3 H242616 9.379 8.519 19.230 -3.1234 -1.8301 -0.2003 +44185TIP3 OH242617 9.646 2.314 10.996 0.1000 0.2267 0.1998 +44185TIP3 H142618 9.674 2.236 10.949 1.0022 -0.2640 1.5034 +44185TIP3 H242619 9.613 2.282 11.080 -0.5051 1.1656 0.3447 +44186TIP3 OH242620 3.930 8.738 21.410 -0.7387 0.3448 -0.6539 +44186TIP3 H142621 3.838 8.765 21.415 -0.5512 0.9938 -0.5573 +44186TIP3 H242622 3.933 8.673 21.340 -1.3412 0.0194 -0.3863 +44187TIP3 OH242623 0.692 1.428 19.105 -0.0921 0.7890 -0.1572 +44187TIP3 H142624 0.648 1.347 19.081 -0.8093 0.7497 1.1956 +44187TIP3 H242625 0.708 1.420 19.200 1.3511 1.5076 -0.3113 +44188TIP3 OH242626 10.224 2.858 19.291 0.0111 0.0968 0.1782 +44188TIP3 H142627 10.227 2.936 19.234 0.2677 -0.1280 -0.1222 +44188TIP3 H242628 10.193 2.891 19.375 0.0481 0.5148 0.0336 +44189TIP3 OH242629 4.982 10.687 1.271 -0.3574 -0.3197 -0.2755 +44189TIP3 H142630 4.984 10.592 1.276 -0.8139 -0.3022 0.3010 +44189TIP3 H242631 4.997 10.706 1.178 0.0694 -0.9341 -0.3399 +44190TIP3 OH242632 2.860 8.443 21.257 0.0549 0.0066 0.2592 +44190TIP3 H142633 2.909 8.485 21.327 -0.7200 -1.6174 1.8398 +44190TIP3 H242634 2.768 8.453 21.282 -0.2278 -0.8299 -0.3745 +44191TIP3 OH242635 10.650 9.758 0.692 -0.4666 0.1457 -0.0836 +44191TIP3 H142636 10.576 9.766 0.753 1.7211 1.7774 2.5886 +44191TIP3 H242637 10.647 9.667 0.663 -1.9416 -0.5819 2.0609 +44192TIP3 OH242638 0.813 6.219 0.228 -0.2902 0.2666 -0.1887 +44192TIP3 H142639 0.732 6.170 0.235 0.4494 -0.8412 1.1878 +44192TIP3 H242640 0.822 6.262 0.314 0.6994 0.1538 -0.2240 +44193TIP3 OH242641 9.473 9.686 19.681 0.1084 -0.0194 0.3223 +44193TIP3 H142642 9.470 9.627 19.756 1.0862 0.7354 0.9689 +44193TIP3 H242643 9.392 9.737 19.687 -0.8019 -1.3228 -0.3012 +44194TIP3 OH242644 3.583 2.523 21.704 -0.2866 -0.6045 0.0723 +44194TIP3 H142645 3.603 2.512 21.797 -1.1661 0.1337 0.3644 +44194TIP3 H242646 3.514 2.458 21.688 -0.3572 -0.5135 0.0120 +44195TIP3 OH242647 10.729 11.139 19.845 -0.2054 -0.3810 0.2646 +44195TIP3 H142648 10.691 11.052 19.858 -0.4548 -0.1913 0.8405 +44195TIP3 H242649 10.656 11.200 19.862 0.2153 -0.0285 0.8742 +44196TIP3 OH242650 5.040 0.333 21.128 -0.4329 -0.3600 -0.2264 +44196TIP3 H142651 5.085 0.379 21.199 -3.7274 0.5350 1.4648 +44196TIP3 H242652 5.111 0.300 21.073 2.2811 0.1262 2.6713 +44197TIP3 OH242653 6.825 5.991 21.425 0.2639 0.2350 0.0889 +44197TIP3 H142654 6.805 6.074 21.383 3.7388 0.8580 -0.6948 +44197TIP3 H242655 6.850 5.934 21.352 1.3325 -0.3439 0.8856 +44198TIP3 OH242656 4.528 3.034 19.542 0.4571 0.3110 -0.2944 +44198TIP3 H142657 4.617 3.008 19.565 0.9582 2.1506 -0.0119 +44198TIP3 H242658 4.494 3.077 19.621 -0.7801 -0.4989 -0.3364 +44199TIP3 OH242659 7.180 11.233 0.050 0.2910 0.1831 0.0248 +44199TIP3 H142660 7.267 11.193 0.048 -0.2293 -1.2779 2.5084 +44199TIP3 H242661 7.130 11.185 -0.015 0.4653 -1.3015 0.9498 +44200TIP3 OH242662 5.740 8.917 20.814 0.1646 0.2453 -0.0036 +44200TIP3 H142663 5.821 8.958 20.785 0.8085 -0.7629 0.3175 +44200TIP3 H242664 5.763 8.874 20.897 -0.8131 0.3401 0.3248 +44201TIP3 OH242665 5.094 11.370 20.436 -0.1829 0.0269 0.1759 +44201TIP3 H142666 5.119 11.405 20.521 -1.3805 0.3775 0.4067 +44201TIP3 H242667 5.139 11.285 20.431 2.0756 1.1782 -0.0377 +44202TIP3 OH242668 0.103 6.120 1.278 0.6630 0.5007 0.2127 +44202TIP3 H142669 0.155 6.043 1.301 -0.1952 -0.5158 -1.0679 +44202TIP3 H242670 0.071 6.154 1.361 1.8367 0.0353 0.8664 +44203TIP3 OH242671 3.772 3.199 21.449 0.5683 0.5125 0.2199 +44203TIP3 H142672 3.735 3.174 21.364 1.0717 1.2089 -0.2137 +44203TIP3 H242673 3.741 3.132 21.510 -0.3257 0.3618 -0.3903 +44204TIP3 OH242674 10.801 9.665 2.788 0.5190 0.8077 0.3124 +44204TIP3 H142675 10.722 9.689 2.837 -1.4285 -3.6017 -0.1842 +44204TIP3 H242676 10.788 9.704 2.702 -0.2932 1.5336 0.7408 +44205TIP3 OH242677 8.957 5.234 0.905 0.4206 -0.6114 -0.0993 +44205TIP3 H142678 8.917 5.320 0.891 -0.5289 -0.7564 1.5030 +44205TIP3 H242679 9.020 5.225 0.833 -0.4623 0.8082 -1.1045 +44206TIP3 OH242680 0.674 2.050 1.233 0.4808 0.3833 -0.5826 +44206TIP3 H142681 0.709 2.052 1.144 0.8241 -2.5358 -0.6006 +44206TIP3 H242682 0.751 2.045 1.290 0.2866 2.6570 0.0043 +44207TIP3 OH242683 4.568 2.472 2.081 -0.2280 0.2507 0.2730 +44207TIP3 H142684 4.639 2.474 2.016 0.1732 -0.6887 0.6642 +44207TIP3 H242685 4.545 2.380 2.089 -0.8697 0.4516 0.8331 +44208TIP3 OH242686 0.388 6.159 0.275 -0.0227 0.1345 -0.5523 +44208TIP3 H142687 0.322 6.168 0.207 1.2226 -1.9810 -2.1384 +44208TIP3 H242688 0.452 6.097 0.240 0.3569 -1.6268 2.7725 +44209TIP3 OH242689 10.356 2.497 20.661 0.0662 0.2141 -0.1487 +44209TIP3 H142690 10.412 2.462 20.730 1.5366 1.8062 -0.4738 +44209TIP3 H242691 10.331 2.584 20.692 2.4110 1.8356 -2.3975 +44210TIP3 OH242692 10.673 8.844 2.217 0.0589 0.0110 0.5943 +44210TIP3 H142693 10.736 8.901 2.172 -0.8489 0.5028 -0.1036 +44210TIP3 H242694 10.694 8.853 2.310 -0.1050 1.5663 0.5097 +44211TIP3 OH242695 2.272 1.447 3.524 -0.1960 0.4765 0.1677 +44211TIP3 H142696 2.199 1.417 3.470 -0.9098 0.5032 1.1023 +44211TIP3 H242697 2.334 1.375 3.523 -0.2262 0.4544 -0.6351 +44212TIP3 OH242698 3.165 9.923 21.124 0.0295 -0.5293 0.3575 +44212TIP3 H142699 3.118 9.979 21.062 0.3227 -2.3642 -1.6417 +44212TIP3 H242700 3.112 9.925 21.204 -1.2830 0.5757 -0.5051 +44213TIP3 OH242701 9.802 10.268 3.038 0.1159 -0.2060 0.1709 +44213TIP3 H142702 9.773 10.204 2.973 0.6389 -1.2269 0.9219 +44213TIP3 H242703 9.726 10.280 3.095 -0.4128 0.8427 -0.7011 +44214TIP3 OH242704 3.149 11.250 22.332 0.5634 -0.1349 0.1138 +44214TIP3 H142705 3.081 11.234 22.398 -0.5329 3.1532 -0.0248 +44214TIP3 H242706 3.210 11.310 22.374 -0.8321 3.0912 -2.0425 +44215TIP3 OH242707 8.583 5.031 2.187 0.4062 0.4780 -0.1428 +44215TIP3 H142708 8.507 5.060 2.238 0.2751 -1.6689 0.9792 +44215TIP3 H242709 8.557 5.045 2.096 -1.5340 -0.5974 0.1923 +44216TIP3 OH242710 6.209 6.805 21.819 0.3052 0.3096 0.2909 +44216TIP3 H142711 6.264 6.818 21.896 0.7731 -0.8665 0.1764 +44216TIP3 H242712 6.123 6.782 21.854 0.5681 -0.4137 0.4684 +44217TIP3 OH242713 11.277 4.440 2.251 0.3896 0.3822 0.3813 +44217TIP3 H142714 11.209 4.507 2.239 0.2550 0.2362 0.3209 +44217TIP3 H242715 11.333 4.449 2.174 0.3223 0.3688 0.3303 +44218TIP3 OH242716 2.992 6.158 2.998 -0.9958 0.3293 -0.2759 +44218TIP3 H142717 3.000 6.167 3.092 1.0026 0.5351 -0.4109 +44218TIP3 H242718 2.999 6.063 2.983 -0.4962 0.3544 -0.2437 +44219TIP3 OH242719 11.126 2.962 21.450 -0.1046 -0.2827 -0.3036 +44219TIP3 H142720 11.156 2.882 21.493 2.2292 -0.7990 -2.6423 +44219TIP3 H242721 11.064 2.932 21.383 -2.1844 0.3172 1.2612 +44220TIP3 OH242722 2.505 4.214 20.632 0.4902 -0.1207 -0.2087 +44220TIP3 H142723 2.558 4.156 20.578 -1.0417 -1.7740 -0.0184 +44220TIP3 H242724 2.527 4.189 20.722 1.7897 1.4663 -0.0522 +44221TIP3 OH242725 4.049 3.661 1.507 -0.0696 0.0532 0.0481 +44221TIP3 H142726 4.133 3.616 1.495 0.3362 0.8754 -0.2617 +44221TIP3 H242727 4.034 3.706 1.424 -0.7169 0.0757 0.1745 +44222TIP3 OH242728 7.272 6.948 21.770 0.1654 0.5171 -0.0508 +44222TIP3 H142729 7.221 7.021 21.806 2.6936 1.8503 1.0699 +44222TIP3 H242730 7.298 6.977 21.683 0.4900 0.6208 0.0793 +44223TIP3 OH242731 7.326 5.530 21.012 -0.2395 -0.5044 0.3350 +44223TIP3 H142732 7.379 5.579 21.074 -0.4484 -1.7729 1.5820 +44223TIP3 H242733 7.302 5.593 20.945 -1.8151 1.5663 2.6489 +44224TIP3 OH242734 10.296 5.093 18.925 -0.0141 -0.4733 0.3162 +44224TIP3 H142735 10.221 5.034 18.925 0.5244 -1.1631 0.5263 +44224TIP3 H242736 10.372 5.036 18.933 0.6787 0.0639 -1.8312 +44225TIP3 OH242737 7.727 1.297 1.958 0.2983 0.5964 -0.1500 +44225TIP3 H142738 7.758 1.206 1.960 0.0446 0.4924 -0.7463 +44225TIP3 H242739 7.674 1.306 2.037 0.2642 0.2063 -0.1261 +44226TIP3 OH242740 7.390 8.925 19.481 0.0645 0.0854 0.1051 +44226TIP3 H142741 7.431 8.923 19.394 -0.5290 0.6397 -0.2011 +44226TIP3 H242742 7.438 8.994 19.528 0.5163 -0.3476 0.2978 +44227TIP3 OH242743 3.600 0.258 0.437 1.0256 0.1250 -0.3680 +44227TIP3 H142744 3.579 0.203 0.512 -0.3350 0.7397 -0.2691 +44227TIP3 H242745 3.696 0.264 0.437 1.1075 -1.0049 0.4854 +44228TIP3 OH242746 0.358 9.238 1.691 -0.4794 -0.0637 -0.2804 +44228TIP3 H142747 0.271 9.212 1.719 -0.0684 0.9965 2.2032 +44228TIP3 H242748 0.371 9.325 1.728 2.0229 -0.6190 0.3293 +44229TIP3 OH242749 10.076 4.618 2.236 -0.1059 -0.1364 0.5529 +44229TIP3 H142750 10.026 4.685 2.190 -1.6125 -1.4988 0.1121 +44229TIP3 H242751 10.091 4.654 2.323 -1.1528 0.6564 0.4210 +44230TIP3 OH242752 8.269 6.359 21.999 -0.0521 -0.6593 0.2371 +44230TIP3 H142753 8.291 6.360 22.092 -0.7467 -1.7580 0.4354 +44230TIP3 H242754 8.249 6.267 21.980 -1.8798 -0.1643 -0.5079 +44231TIP3 OH242755 3.608 2.283 0.462 -0.0249 0.2145 -0.5860 +44231TIP3 H142756 3.656 2.365 0.446 -1.5076 1.0622 -0.9447 +44231TIP3 H242757 3.643 2.222 0.397 1.6722 0.2922 0.2128 +44232TIP3 OH242758 9.798 0.395 19.896 -0.5462 0.4983 0.4578 +44232TIP3 H142759 9.851 0.361 19.969 -0.3499 1.4086 0.7547 +44232TIP3 H242760 9.817 0.336 19.823 1.7210 1.3799 0.2461 +44233TIP3 OH242761 0.819 0.372 0.800 0.1674 -0.2611 -0.6740 +44233TIP3 H142762 0.742 0.399 0.750 0.1477 0.9062 -0.0430 +44233TIP3 H242763 0.858 0.302 0.748 0.8345 1.7050 -2.9786 +44234TIP3 OH242764 2.667 2.414 1.615 -0.3584 0.1589 0.6156 +44234TIP3 H142765 2.761 2.404 1.605 -0.7564 -3.8671 -1.2358 +44234TIP3 H242766 2.654 2.432 1.708 2.1952 0.7629 0.9118 +44235TIP3 OH242767 1.341 5.486 19.985 0.5195 0.1376 0.2327 +44235TIP3 H142768 1.361 5.571 20.025 0.4931 0.6532 -0.8366 +44235TIP3 H242769 1.421 5.463 19.938 0.4622 -0.3560 0.3760 +44236TIP3 OH242770 0.335 6.897 20.356 -0.5986 0.6672 -0.5322 +44236TIP3 H142771 0.412 6.882 20.301 -0.1547 -0.8623 0.4477 +44236TIP3 H242772 0.260 6.880 20.299 -0.2274 1.7416 -1.3755 +44237TIP3 OH242773 7.544 1.087 20.696 -0.2822 -0.5502 0.0265 +44237TIP3 H142774 7.542 1.162 20.637 -1.3401 -0.7447 -0.1943 +44237TIP3 H242775 7.569 1.013 20.640 1.4455 -0.2702 0.3764 +44238TIP3 OH242776 2.628 10.976 2.102 0.3205 0.0257 -0.4255 +44238TIP3 H142777 2.660 10.952 2.015 0.3250 2.4189 -1.1685 +44238TIP3 H242778 2.582 11.059 2.088 -2.0855 -0.9146 1.4346 +44239TIP3 OH242779 0.714 6.733 21.428 0.2062 -0.2249 0.0694 +44239TIP3 H142780 0.626 6.710 21.398 0.4833 -0.1765 -0.8379 +44239TIP3 H242781 0.701 6.808 21.486 -0.3332 -0.0472 -0.2718 +44240TIP3 OH242782 3.638 3.915 21.697 -0.4968 -0.3826 0.1253 +44240TIP3 H142783 3.591 3.998 21.705 0.4469 0.1160 0.6618 +44240TIP3 H242784 3.575 3.856 21.656 -1.3851 0.4279 0.2822 +44241TIP3 OH242785 10.569 11.451 20.679 -0.0698 -0.0093 -0.1684 +44241TIP3 H142786 10.479 11.474 20.705 0.4989 0.9020 1.0676 +44241TIP3 H242787 10.607 11.411 20.758 1.3804 1.8514 0.1285 +44242TIP3 OH242788 3.076 3.677 21.520 -0.3149 0.3998 0.3728 +44242TIP3 H142789 3.046 3.706 21.434 -0.2053 1.8083 0.7863 +44242TIP3 H242790 2.997 3.649 21.565 -0.3831 -0.2744 -0.1576 +44243TIP3 OH242791 7.797 6.208 0.656 0.2992 -0.0136 -0.9158 +44243TIP3 H142792 7.841 6.291 0.638 -0.0241 0.4277 0.1912 +44243TIP3 H242793 7.790 6.206 0.752 0.8148 -1.5896 -0.8952 +44244TIP3 OH242794 2.167 10.422 20.554 0.2006 0.0203 0.3515 +44244TIP3 H142795 2.136 10.405 20.643 -0.6745 0.5218 0.1574 +44244TIP3 H242796 2.257 10.453 20.566 -0.3149 1.3023 1.1882 +44245TIP3 OH242797 9.256 4.283 3.226 -0.0930 -0.2241 -0.8197 +44245TIP3 H142798 9.193 4.243 3.166 1.0374 -1.5889 -1.1718 +44245TIP3 H242799 9.306 4.344 3.171 -0.4743 0.1420 -0.7613 +44246TIP3 OH242800 2.542 6.569 20.546 -0.0935 -0.4975 0.2619 +44246TIP3 H142801 2.552 6.549 20.639 0.9425 -1.5982 -0.0613 +44246TIP3 H242802 2.611 6.633 20.527 -0.0417 -0.5859 0.1547 +44247TIP3 OH242803 0.416 2.051 0.933 -0.0317 0.3725 -0.0762 +44247TIP3 H142804 0.385 2.108 0.864 -0.5370 -1.4460 -1.4202 +44247TIP3 H242805 0.509 2.036 0.913 -0.4286 -0.9843 -1.0053 +44248TIP3 OH242806 4.738 1.988 3.062 -0.4949 0.8422 0.5273 +44248TIP3 H142807 4.758 2.038 2.983 1.2630 -1.2651 -0.4776 +44248TIP3 H242808 4.654 1.946 3.043 0.2970 -0.2961 -0.6159 +44249TIP3 OH242809 5.403 1.766 21.239 -0.2529 0.9692 0.0779 +44249TIP3 H142810 5.377 1.710 21.166 2.5377 0.0353 -0.3311 +44249TIP3 H242811 5.450 1.708 21.299 -1.0823 2.0443 1.8777 +44250TIP3 OH242812 3.721 7.282 22.262 -0.0134 0.3269 0.1638 +44250TIP3 H142813 3.738 7.307 22.352 2.3014 1.2331 -0.4580 +44250TIP3 H242814 3.626 7.284 22.254 -0.2902 -0.0056 2.6127 +44251TIP3 OH242815 9.147 7.508 21.097 -0.4132 0.3264 0.0702 +44251TIP3 H142816 9.166 7.511 21.191 1.7374 -1.1314 -0.2400 +44251TIP3 H242817 9.168 7.596 21.066 -2.5515 1.2858 1.1109 +44252TIP3 OH242818 6.754 2.864 2.333 0.2232 0.9367 -0.0013 +44252TIP3 H142819 6.680 2.850 2.274 0.1065 0.4365 0.2546 +44252TIP3 H242820 6.717 2.911 2.407 0.2946 1.2430 -0.1573 +44253TIP3 OH242821 1.918 0.300 19.424 -0.1452 0.4255 0.9217 +44253TIP3 H142822 1.837 0.346 19.443 1.5216 2.3401 4.1038 +44253TIP3 H242823 1.972 0.363 19.376 -0.2600 -0.6864 -0.7960 +44254TIP3 OH242824 11.447 2.077 19.898 0.3812 0.0093 -0.4886 +44254TIP3 H142825 11.478 2.166 19.881 3.1816 -0.2499 2.4587 +44254TIP3 H242826 11.351 2.084 19.895 0.5332 2.8808 -1.1708 +44255TIP3 OH242827 6.910 7.940 2.536 0.0085 -0.3341 -0.2056 +44255TIP3 H142828 6.877 8.019 2.578 -0.9961 0.3472 -2.1287 +44255TIP3 H242829 6.838 7.877 2.542 -0.6231 0.1651 -1.8172 +44256TIP3 OH242830 4.174 1.234 21.089 -0.4875 0.8030 -0.7219 +44256TIP3 H142831 4.181 1.195 21.002 3.7203 -0.9123 0.1835 +44256TIP3 H242832 4.125 1.170 21.141 -0.7195 0.6265 -1.1543 +44257TIP3 OH242833 6.273 1.310 2.497 0.1971 0.4237 -0.1110 +44257TIP3 H142834 6.284 1.291 2.590 -0.5897 -0.8795 -0.2589 +44257TIP3 H242835 6.182 1.290 2.478 0.4812 0.1049 -1.2841 +44258TIP3 OH242836 6.856 0.617 20.804 0.0353 -0.1860 0.0694 +44258TIP3 H142837 6.879 0.710 20.801 -1.1253 0.1992 1.6289 +44258TIP3 H242838 6.881 0.589 20.892 0.6008 -1.4474 -0.4612 +44259TIP3 OH242839 5.336 1.749 3.010 -0.2415 0.3157 -0.6501 +44259TIP3 H142840 5.390 1.677 2.977 0.6684 -0.4891 2.2570 +44259TIP3 H242841 5.247 1.714 3.009 -0.3997 0.6395 -2.8721 +44260TIP3 OH242842 11.233 8.911 18.431 -0.6207 -0.2293 -0.0490 +44260TIP3 H142843 11.208 8.868 18.349 -0.0449 0.3093 -0.5079 +44260TIP3 H242844 11.327 8.928 18.422 -0.6862 0.4261 0.4478 +44261TIP3 OH242845 7.441 4.792 2.534 -0.1321 -0.4714 0.1831 +44261TIP3 H142846 7.379 4.850 2.489 0.8427 -0.5642 -1.3487 +44261TIP3 H242847 7.525 4.838 2.530 0.1351 -0.8373 1.2681 +44262TIP3 OH242848 8.029 3.007 19.494 -0.1151 -0.7747 0.1555 +44262TIP3 H142849 8.012 2.914 19.503 0.7118 -0.9220 0.3413 +44262TIP3 H242850 8.112 3.020 19.540 -1.1942 0.4036 1.8729 +44263TIP3 OH242851 4.252 2.274 21.446 0.2600 0.1442 0.1879 +44263TIP3 H142852 4.166 2.261 21.407 0.9150 -2.5625 -0.5629 +44263TIP3 H242853 4.236 2.330 21.522 -2.0494 0.1302 -0.2237 +44264TIP3 OH242854 9.469 5.935 21.279 0.2730 -0.1199 0.5477 +44264TIP3 H142855 9.410 5.877 21.327 -0.9318 -0.3121 -1.0592 +44264TIP3 H242856 9.430 6.022 21.290 0.4046 -0.0609 0.5444 +44265TIP3 OH242857 5.808 6.225 19.890 -0.2325 0.7012 -0.0833 +44265TIP3 H142858 5.847 6.157 19.834 0.4879 1.5712 -0.6508 +44265TIP3 H242859 5.798 6.182 19.975 0.3470 -0.0808 -0.3923 +44266TIP3 OH242860 10.109 10.843 1.902 -0.2980 -0.2881 0.0547 +44266TIP3 H142861 10.173 10.866 1.834 -0.1301 -0.7491 0.0504 +44266TIP3 H242862 10.132 10.898 1.976 1.8423 -2.3016 1.0238 +44267TIP3 OH242863 5.801 11.125 21.903 0.4302 -0.0844 0.5295 +44267TIP3 H142864 5.741 11.111 21.830 0.6697 -0.5260 0.4173 +44267TIP3 H242865 5.744 11.141 21.979 0.1802 0.1463 0.2962 +44268TIP3 OH242866 3.416 11.024 1.204 -0.1342 -0.6115 0.0663 +44268TIP3 H142867 3.508 11.050 1.200 -0.4026 0.6155 1.0586 +44268TIP3 H242868 3.410 10.946 1.150 1.7164 -1.3771 0.8971 +44269TIP3 OH242869 8.657 4.301 19.790 -0.3291 -0.0752 -0.0753 +44269TIP3 H142870 8.675 4.356 19.713 -0.7331 -0.3580 -0.3768 +44269TIP3 H242871 8.628 4.363 19.857 -0.5622 0.1059 -0.3392 +44270TIP3 OH242872 9.274 0.926 2.536 0.1758 0.5377 -0.1354 +44270TIP3 H142873 9.272 0.866 2.461 -1.3187 1.5953 -1.0147 +44270TIP3 H242874 9.222 0.882 2.603 2.5128 -0.9619 0.7981 +44271TIP3 OH242875 4.787 8.368 2.084 0.1657 -0.1591 0.0015 +44271TIP3 H142876 4.696 8.344 2.103 0.1140 -0.1296 -0.2133 +44271TIP3 H242877 4.782 8.458 2.052 0.1369 -0.5678 -1.1710 +44272TIP3 OH242878 4.005 6.718 1.079 -0.2244 -0.4276 0.2557 +44272TIP3 H142879 3.928 6.662 1.071 -0.3315 -0.3096 0.4355 +44272TIP3 H242880 3.975 6.804 1.048 0.6855 -1.0762 -2.6695 +44273TIP3 OH242881 0.360 3.561 19.852 0.2469 -0.9838 -0.0508 +44273TIP3 H142882 0.357 3.488 19.914 0.4899 -1.9774 -1.1731 +44273TIP3 H242883 0.289 3.544 19.791 -1.8554 1.4863 1.4769 +44274TIP3 OH242884 8.418 2.279 20.545 -0.2099 0.6985 -0.4368 +44274TIP3 H142885 8.344 2.235 20.503 0.0762 -1.4039 1.0483 +44274TIP3 H242886 8.481 2.209 20.561 0.7512 1.8526 1.1534 +44275TIP3 OH242887 9.605 2.051 20.527 0.4719 -0.3602 -0.2461 +44275TIP3 H142888 9.609 1.971 20.579 -1.1157 0.4658 1.2502 +44275TIP3 H242889 9.619 2.121 20.590 0.2225 0.6084 -1.2464 +44276TIP3 OH242890 1.148 1.893 22.470 0.0075 -0.9264 0.3659 +44276TIP3 H142891 1.106 1.973 22.438 -1.8294 -1.2257 1.8280 +44276TIP3 H242892 1.107 1.822 22.420 -0.5615 -1.1443 1.1140 +44277TIP3 OH242893 0.020 4.417 0.753 -0.4535 -0.0131 -0.0337 +44277TIP3 H142894 0.067 4.336 0.770 -0.0069 0.1951 -0.2369 +44277TIP3 H242895 0.058 4.450 0.671 -3.6728 -1.8629 -2.5038 +44278TIP3 OH242896 4.996 1.821 21.892 0.5276 0.0601 0.4975 +44278TIP3 H142897 4.947 1.885 21.943 0.6010 0.2970 0.2745 +44278TIP3 H242898 5.086 1.828 21.924 0.2134 -1.2312 1.7632 +44279TIP3 OH242899 6.190 1.735 19.563 0.1403 0.4751 -0.6438 +44279TIP3 H142900 6.248 1.711 19.491 -0.3292 -1.8779 -0.3198 +44279TIP3 H242901 6.171 1.827 19.549 0.3438 0.1798 -3.3371 +44280TIP3 OH242902 6.319 10.909 2.925 -0.2879 -0.1265 0.0094 +44280TIP3 H142903 6.323 10.967 3.001 2.2107 1.9048 -1.5006 +44280TIP3 H242904 6.269 10.958 2.860 0.2753 -0.4276 -0.6674 +44281TIP3 OH242905 9.611 6.830 20.163 0.0327 -0.3112 0.3285 +44281TIP3 H142906 9.548 6.766 20.129 -0.3014 0.2775 -0.1609 +44281TIP3 H242907 9.692 6.809 20.117 0.4517 -1.6293 1.5929 +44282TIP3 OH242908 8.874 10.889 21.162 0.1251 -0.1694 -0.2146 +44282TIP3 H142909 8.806 10.826 21.138 -2.8511 2.2960 1.0647 +44282TIP3 H242910 8.883 10.945 21.084 -1.1982 0.9498 0.3830 +44283TIP3 OH242911 11.314 8.767 22.290 -0.3721 0.3735 -0.1355 +44283TIP3 H142912 11.338 8.675 22.279 -3.4592 -0.5927 0.2299 +44283TIP3 H242913 11.398 8.813 22.299 1.2503 -2.6156 1.4449 +44284TIP3 OH242914 11.057 10.126 2.813 0.5100 0.2243 -0.3559 +44284TIP3 H142915 11.016 10.210 2.790 -0.4461 0.4972 2.0047 +44284TIP3 H242916 10.987 10.077 2.857 2.1785 0.0435 2.3683 +44285TIP3 OH242917 5.030 6.266 19.948 -0.2821 -0.1968 -0.6275 +44285TIP3 H142918 5.000 6.262 19.857 -0.6851 1.4334 -0.5862 +44285TIP3 H242919 4.951 6.252 20.000 0.1548 -2.5632 -0.4615 +44286TIP3 OH242920 5.079 11.055 0.154 0.1388 -0.3095 0.2266 +44286TIP3 H142921 5.072 11.063 0.059 -1.7726 0.2543 0.3746 +44286TIP3 H242922 5.131 10.976 0.168 1.9560 0.5336 -1.2542 +44287TIP3 OH242923 1.880 3.323 0.160 0.0039 -0.7757 -0.2787 +44287TIP3 H142924 1.950 3.386 0.142 2.7163 -3.9107 -1.7401 +44287TIP3 H242925 1.852 3.292 0.074 -2.6071 -0.3169 0.3209 +44288TIP3 OH242926 2.686 0.816 21.913 0.0154 0.3657 -0.6274 +44288TIP3 H142927 2.766 0.764 21.908 -0.1333 0.0284 0.3206 +44288TIP3 H242928 2.664 0.819 22.006 -0.4886 1.3606 -0.7558 +44289TIP3 OH242929 1.823 9.047 21.559 0.1385 -0.0116 -0.0220 +44289TIP3 H142930 1.773 9.025 21.481 -4.4293 0.1657 2.5235 +44289TIP3 H242931 1.827 9.143 21.558 0.6955 -0.0361 -0.3583 +44290TIP3 OH242932 9.258 7.689 1.222 0.6379 -0.4260 0.4469 +44290TIP3 H142933 9.288 7.725 1.306 -1.3571 3.3035 -0.2561 +44290TIP3 H242934 9.175 7.646 1.244 -0.4973 1.5899 0.3041 +44291TIP3 OH242935 4.597 3.726 22.507 -0.0115 -0.2984 -0.0733 +44291TIP3 H142936 4.662 3.796 22.502 0.1242 -0.5218 -2.1774 +44291TIP3 H242937 4.514 3.768 22.485 -0.3032 -0.3820 0.8240 +44292TIP3 OH242938 11.070 11.468 3.231 -0.0606 0.2746 -0.1967 +44292TIP3 H142939 11.033 11.552 3.255 -0.5625 0.4757 -1.5761 +44292TIP3 H242940 11.118 11.440 3.309 0.4789 2.0254 0.1444 +44293TIP3 OH242941 1.357 5.398 19.221 0.2293 0.4592 0.1410 +44293TIP3 H142942 1.334 5.415 19.312 0.3095 0.7283 0.1141 +44293TIP3 H242943 1.421 5.327 19.225 0.2355 0.4730 0.2942 +44294TIP3 OH242944 11.183 5.670 1.335 -0.2251 -0.3410 0.3366 +44294TIP3 H142945 11.129 5.593 1.353 -0.9372 0.0459 -0.0595 +44294TIP3 H242946 11.181 5.720 1.416 1.9495 -1.7104 1.2896 +44295TIP3 OH242947 11.430 1.201 3.308 -0.3253 -0.2230 -0.3748 +44295TIP3 H142948 11.384 1.239 3.232 -2.6407 -1.5895 0.2323 +44295TIP3 H242949 11.364 1.146 3.350 1.7295 -1.7158 1.0581 +44296TIP3 OH242950 0.866 1.302 20.926 -0.2597 0.1077 0.4808 +44296TIP3 H142951 0.957 1.311 20.954 0.2857 1.2267 -1.4578 +44296TIP3 H242952 0.865 1.220 20.876 0.2866 1.1898 -1.4160 +44297TIP3 OH242953 2.644 6.471 2.159 0.2778 0.1814 0.3437 +44297TIP3 H142954 2.580 6.399 2.168 -0.8055 0.6223 -2.7934 +44297TIP3 H242955 2.594 6.550 2.179 -0.2069 0.5019 -1.8519 +44298TIP3 OH242956 9.417 0.235 2.222 -0.0837 -0.1045 -0.4333 +44298TIP3 H142957 9.480 0.305 2.239 -1.0463 1.4280 -2.7155 +44298TIP3 H242958 9.457 0.181 2.155 -1.5002 1.4989 -2.7002 +44299TIP3 OH242959 10.202 0.783 21.908 0.6090 -0.4352 0.1251 +44299TIP3 H142960 10.222 0.757 21.819 1.2236 1.3312 -0.2985 +44299TIP3 H242961 10.287 0.806 21.946 0.0884 1.6024 0.1913 +44300TIP3 OH242962 1.931 9.173 0.366 -0.4102 0.2498 -0.3053 +44300TIP3 H142963 1.847 9.149 0.327 -0.4206 1.3758 -1.0472 +44300TIP3 H242964 1.911 9.192 0.457 -0.8307 -0.1490 -0.3134 +44301TIP3 OH242965 7.661 10.795 20.132 0.0846 -0.0301 -0.0018 +44301TIP3 H142966 7.623 10.788 20.220 0.8162 -0.1790 0.3111 +44301TIP3 H242967 7.659 10.705 20.099 1.8956 -0.3860 0.7674 +44302TIP3 OH242968 5.237 3.027 20.324 -0.3610 -0.1480 0.2956 +44302TIP3 H142969 5.227 2.999 20.415 -1.5485 1.0253 0.5587 +44302TIP3 H242970 5.169 2.978 20.276 -0.9010 0.5268 0.3581 +44303TIP3 OH242971 0.595 6.167 21.827 -0.4722 -0.7151 -0.0473 +44303TIP3 H142972 0.679 6.203 21.799 -0.8972 -0.9199 -1.6901 +44303TIP3 H242973 0.559 6.234 21.886 0.7972 -0.6108 0.6543 +44304TIP3 OH242974 6.097 9.669 0.673 0.6234 -0.4652 -0.0740 +44304TIP3 H142975 6.009 9.645 0.703 -2.1502 5.2725 -2.2902 +44304TIP3 H242976 6.130 9.728 0.741 1.3239 -0.0512 -0.7547 +44305TIP3 OH242977 6.892 0.858 21.207 0.2474 0.4081 0.0462 +44305TIP3 H142978 6.905 0.950 21.188 -1.6351 0.9694 1.1539 +44305TIP3 H242979 6.798 0.843 21.192 0.6240 -1.5097 -0.7862 +44306TIP3 OH242980 4.575 10.304 19.769 -0.3543 0.6520 0.2935 +44306TIP3 H142981 4.645 10.365 19.748 0.9016 -0.2701 1.5897 +44306TIP3 H242982 4.552 10.264 19.685 0.6383 1.0011 -0.1605 +44307TIP3 OH242983 5.806 5.443 18.657 0.0862 0.0515 -0.1636 +44307TIP3 H142984 5.863 5.504 18.704 1.5567 -0.9373 -0.6094 +44307TIP3 H242985 5.724 5.445 18.706 -0.3432 3.2111 -0.8079 +44308TIP3 OH242986 8.901 3.471 2.664 -0.0440 -0.1315 0.5295 +44308TIP3 H142987 8.892 3.553 2.713 -1.2356 0.2781 -0.3294 +44308TIP3 H242988 8.991 3.443 2.682 0.9495 2.1642 -0.3331 +44309TIP3 OH242989 2.578 2.380 21.625 -0.4582 0.0685 -0.0162 +44309TIP3 H142990 2.559 2.295 21.585 1.5198 0.0618 -1.0670 +44309TIP3 H242991 2.605 2.359 21.715 0.3808 -0.4645 -0.3845 +44310TIP3 OH242992 8.915 1.842 2.521 0.9049 0.2710 -0.0676 +44310TIP3 H142993 8.829 1.872 2.491 1.3149 1.9647 0.3116 +44310TIP3 H242994 8.898 1.758 2.562 -0.4702 0.2783 -0.5560 +44311TIP3 OH242995 10.111 9.223 3.905 -0.3664 0.0377 0.0734 +44311TIP3 H142996 10.146 9.136 3.925 -0.3377 0.4494 1.9836 +44311TIP3 H242997 10.183 9.270 3.864 0.3686 -0.1064 1.1710 +44312TIP3 OH242998 6.186 8.610 3.109 -0.6067 -0.0374 0.0811 +44312TIP3 H142999 6.282 8.613 3.110 -0.6029 3.4076 0.7080 +44312TIP3 H243000 6.165 8.518 3.122 2.6039 -0.9004 -0.0127 +44313TIP3 OH243001 1.411 4.367 19.409 0.6224 -0.3782 0.4617 +44313TIP3 H143002 1.365 4.436 19.361 -0.0186 -1.4664 -0.5523 +44313TIP3 H243003 1.412 4.398 19.500 1.1848 1.3743 -0.0926 +44314TIP3 OH243004 0.946 7.330 19.484 -0.4405 -0.1045 -0.6197 +44314TIP3 H143005 0.877 7.322 19.550 0.3773 -0.1086 0.2458 +44314TIP3 H243006 0.900 7.317 19.401 -1.5191 0.0949 -0.0772 +44315TIP3 OH243007 5.648 4.775 21.810 0.2449 -0.3209 0.0318 +44315TIP3 H143008 5.612 4.749 21.725 -0.5948 -0.9806 0.5718 +44315TIP3 H243009 5.636 4.698 21.866 -1.5267 0.8731 1.4352 +44316TIP3 OH243010 0.038 6.340 21.083 0.3330 -0.5247 0.2508 +44316TIP3 H143011 -0.033 6.276 21.084 -0.2649 0.0518 -1.4045 +44316TIP3 H243012 0.103 6.303 21.023 -0.1735 0.5025 -1.0040 +44317TIP3 OH243013 10.452 2.828 3.448 0.2244 -0.0265 -0.6556 +44317TIP3 H143014 10.392 2.885 3.497 0.2922 1.6425 -2.3595 +44317TIP3 H243015 10.495 2.887 3.386 2.2810 -1.5180 -0.7482 +44318TIP3 OH243016 5.954 11.404 20.829 -0.0076 0.4650 0.2462 +44318TIP3 H143017 5.880 11.416 20.769 0.5012 1.0991 -0.2625 +44318TIP3 H243018 5.914 11.407 20.916 -0.6182 0.5383 -0.0298 +44319TIP3 OH243019 11.485 6.673 21.401 1.0755 -0.0110 0.0881 +44319TIP3 H143020 11.416 6.610 21.422 -0.5831 0.4332 -3.3353 +44319TIP3 H243021 11.561 6.620 21.379 -0.0878 -0.9061 -2.0662 +44320TIP3 OH243022 8.563 7.028 22.009 -0.1761 -0.2536 0.3418 +44320TIP3 H143023 8.489 7.045 22.067 -0.4983 -0.1915 -0.0878 +44320TIP3 H243024 8.640 7.042 22.064 -0.4768 0.0215 0.6972 +44321TIP3 OH243025 9.233 3.044 0.708 -0.2902 -0.5363 0.3000 +44321TIP3 H143026 9.176 3.083 0.641 -0.9217 -1.2968 0.3760 +44321TIP3 H243027 9.182 2.971 0.743 0.1215 -0.2790 1.4757 +44322TIP3 OH243028 3.315 5.661 2.251 -0.2056 -0.0553 0.1944 +44322TIP3 H143029 3.240 5.719 2.269 -0.0982 0.1563 -0.0524 +44322TIP3 H243030 3.352 5.693 2.169 1.3524 1.0820 1.2843 +44323TIP3 OH243031 5.689 8.456 2.378 -0.2378 0.3391 0.6013 +44323TIP3 H143032 5.741 8.483 2.454 0.0682 0.2749 0.4135 +44323TIP3 H243033 5.689 8.361 2.380 0.6249 0.3162 -0.0560 +44324TIP3 OH243034 2.712 5.199 0.062 -0.0987 -0.5496 -0.5212 +44324TIP3 H143035 2.702 5.107 0.086 -0.3863 -0.1556 0.9428 +44324TIP3 H243036 2.806 5.216 0.071 -0.4579 0.2521 3.0841 +44325TIP3 OH243037 0.535 7.225 3.562 0.3398 -0.3523 0.0853 +44325TIP3 H143038 0.603 7.293 3.558 0.7121 -0.7062 0.3553 +44325TIP3 H243039 0.576 7.154 3.611 -0.8955 0.2276 2.0757 +44326TIP3 OH243040 10.938 10.169 21.370 -0.7399 0.3536 0.3065 +44326TIP3 H143041 10.981 10.235 21.425 0.1634 1.9254 -2.0984 +44326TIP3 H243042 10.854 10.209 21.348 -1.9294 -1.0846 1.9480 +44327TIP3 OH243043 5.913 6.655 2.043 0.3883 0.0200 0.0314 +44327TIP3 H143044 5.819 6.648 2.026 0.6209 -2.5731 -0.5929 +44327TIP3 H243045 5.947 6.703 1.968 -0.0020 -2.2034 -1.6414 +44328TIP3 OH243046 10.002 5.150 2.804 -0.0864 -0.2555 -0.3823 +44328TIP3 H143047 9.936 5.215 2.779 -0.1439 0.7828 2.1634 +44328TIP3 H243048 10.079 5.173 2.751 -0.2909 1.5582 0.0241 +44329TIP3 OH243049 4.561 6.490 19.068 0.1765 0.0826 0.1078 +44329TIP3 H143050 4.583 6.437 19.144 -3.6275 -1.2843 0.4503 +44329TIP3 H243051 4.465 6.495 19.069 0.1516 3.0661 -2.5950 +44330TIP3 OH243052 1.458 5.861 2.011 0.6115 -0.3150 0.3635 +44330TIP3 H143053 1.502 5.776 2.016 -1.2812 -1.5599 -2.0516 +44330TIP3 H243054 1.365 5.839 2.003 -0.2918 2.1298 2.6567 +44331TIP3 OH243055 11.147 2.649 21.116 0.3158 -0.0774 -0.6435 +44331TIP3 H143056 11.057 2.619 21.105 0.0098 1.4718 -2.9484 +44331TIP3 H243057 11.197 2.569 21.131 -1.4177 -0.9626 0.8461 +44332TIP3 OH243058 3.641 3.392 21.586 -0.3977 -0.3539 0.2491 +44332TIP3 H143059 3.700 3.328 21.547 2.0922 0.8352 1.7947 +44332TIP3 H243060 3.645 3.374 21.680 -1.2914 0.7524 0.5276 +44333TIP3 OH243061 3.132 6.704 2.207 -0.2844 -0.2775 0.5344 +44333TIP3 H143062 3.217 6.743 2.190 -0.7042 0.0319 -1.0368 +44333TIP3 H243063 3.086 6.769 2.260 -0.2924 0.5433 -0.4397 +44334TIP3 OH243064 0.822 7.602 2.515 0.0905 -0.8117 -0.0639 +44334TIP3 H143065 0.840 7.526 2.460 -0.6247 -0.2238 -1.1384 +44334TIP3 H243066 0.782 7.666 2.456 0.8807 0.4930 0.7690 +44335TIP3 OH243067 10.416 6.182 20.732 0.6542 0.5342 0.1416 +44335TIP3 H143068 10.511 6.171 20.720 0.4633 -0.9559 -0.2554 +44335TIP3 H243069 10.379 6.097 20.708 -0.6881 0.6957 1.4666 +44336TIP3 OH243070 8.852 5.020 2.857 -0.4734 -0.4318 -0.0881 +44336TIP3 H143071 8.919 5.048 2.795 -0.9747 -2.1655 -1.4684 +44336TIP3 H243072 8.884 4.938 2.893 -1.1890 -0.5391 0.3348 +44337TIP3 OH243073 5.841 6.903 2.191 -0.0572 0.4325 0.4451 +44337TIP3 H143074 5.935 6.906 2.172 0.2856 -1.3353 1.6343 +44337TIP3 H243075 5.800 6.883 2.107 0.8679 -1.1088 0.3165 +44338TIP3 OH243076 7.268 8.077 3.236 0.2847 -0.4260 -0.2961 +44338TIP3 H143077 7.305 8.009 3.180 2.0257 -0.5477 0.9092 +44338TIP3 H243078 7.258 8.153 3.178 0.3994 -1.0606 -1.1579 +44339TIP3 OH243079 7.054 9.670 19.404 0.5128 0.2503 0.4663 +44339TIP3 H143080 7.002 9.590 19.407 -0.9647 1.1274 -0.1112 +44339TIP3 H243081 7.006 9.732 19.458 0.4994 1.3254 -0.7104 +44340TIP3 OH243082 0.164 4.075 21.777 0.0463 -0.2058 0.2705 +44340TIP3 H143083 0.162 4.162 21.737 0.9088 0.3862 1.4483 +44340TIP3 H243084 0.206 4.020 21.712 -1.6598 -0.0617 -1.0208 +44341TIP3 OH243085 0.385 4.246 20.532 0.1530 0.0067 -0.2464 +44341TIP3 H143086 0.316 4.183 20.510 0.3086 0.1676 -1.2270 +44341TIP3 H243087 0.342 4.307 20.592 -0.6206 0.1829 -0.9519 +44342TIP3 OH243088 10.424 2.741 22.472 0.9099 0.4347 0.0014 +44342TIP3 H143089 10.505 2.792 22.481 1.4957 -0.6076 1.0571 +44342TIP3 H243090 10.454 2.653 22.446 0.0814 0.1561 -0.0395 +44343TIP3 OH243091 9.659 9.259 0.719 0.9068 0.1506 -0.1975 +44343TIP3 H143092 9.704 9.174 0.716 2.8761 1.1289 0.3571 +44343TIP3 H243093 9.626 9.272 0.630 2.9142 -0.0196 -1.0203 +44344TIP3 OH243094 5.976 8.782 1.850 0.4763 -0.5591 0.5000 +44344TIP3 H143095 6.007 8.754 1.764 0.2510 0.8080 -0.0429 +44344TIP3 H243096 6.052 8.772 1.907 1.1999 0.2997 -0.2703 +44345TIP3 OH243097 4.584 5.546 0.223 -0.0185 -0.2774 0.2216 +44345TIP3 H143098 4.667 5.527 0.180 -0.8666 -0.3617 -1.4653 +44345TIP3 H243099 4.583 5.641 0.234 -0.2136 -0.1439 -0.8882 +44346TIP3 OH243100 9.079 5.611 22.306 0.3795 0.7248 -0.2185 +44346TIP3 H143101 9.005 5.658 22.267 -1.2176 0.1163 1.8846 +44346TIP3 H243102 9.076 5.524 22.266 0.4239 0.9232 -0.6644 +44347TIP3 OH243103 9.432 9.679 1.800 0.2073 0.0706 -0.2596 +44347TIP3 H143104 9.406 9.704 1.711 -0.7528 -0.9324 -0.2851 +44347TIP3 H243105 9.437 9.761 1.848 1.3423 0.7030 -1.3749 +44348TIP3 OH243106 11.453 5.144 18.649 0.4361 0.0179 -0.1914 +44348TIP3 H143107 11.452 5.113 18.559 -1.5158 0.7853 -0.4698 +44348TIP3 H243108 11.539 5.185 18.659 0.5009 0.3400 -1.8410 +44349TIP3 OH243109 9.672 3.183 19.494 -0.1722 0.0601 -0.2217 +44349TIP3 H143110 9.732 3.231 19.552 1.7002 -2.1707 -0.1757 +44349TIP3 H243111 9.638 3.250 19.434 1.4898 1.6232 0.4831 +44350TIP3 OH243112 6.327 11.333 21.275 -0.3869 -0.1876 -0.0243 +44350TIP3 H143113 6.303 11.254 21.226 -1.0377 -0.8003 1.2451 +44350TIP3 H243114 6.270 11.332 21.352 -0.4108 1.5352 0.0119 +44351TIP3 OH243115 5.562 2.768 20.981 -0.0120 -0.0376 0.0560 +44351TIP3 H143116 5.545 2.843 21.037 0.4785 -0.6501 1.0367 +44351TIP3 H243117 5.630 2.798 20.921 1.0222 -0.0486 1.1929 +44352TIP3 OH243118 0.830 1.076 2.236 -0.1282 -0.3402 -0.0974 +44352TIP3 H143119 0.891 1.053 2.167 -0.1847 -2.2735 0.4436 +44352TIP3 H243120 0.842 1.008 2.303 -2.2222 -0.2756 0.4200 +44353TIP3 OH243121 9.391 8.686 2.678 -0.3919 -0.3262 -0.1711 +44353TIP3 H143122 9.333 8.761 2.671 1.3755 1.2455 0.9532 +44353TIP3 H243123 9.372 8.648 2.764 0.9943 0.9469 0.7534 +44354TIP3 OH243124 9.343 5.370 2.261 0.3001 -0.6182 0.1709 +44354TIP3 H143125 9.336 5.462 2.286 0.3221 0.1862 -2.3960 +44354TIP3 H243126 9.285 5.362 2.185 -1.9730 -3.4842 2.0074 +44355TIP3 OH243127 8.879 11.433 19.006 -0.3362 0.5015 0.3182 +44355TIP3 H143128 8.791 11.396 19.012 0.2753 -1.1175 -0.2351 +44355TIP3 H243129 8.902 11.426 18.914 -0.2799 2.5651 0.1319 +44356TIP3 OH243130 10.925 1.741 19.760 -0.6009 -0.5082 -0.2802 +44356TIP3 H143131 11.013 1.776 19.774 -0.5442 -0.6148 -0.3632 +44356TIP3 H243132 10.870 1.789 19.822 -0.4972 -0.3840 -0.2819 +44357TIP3 OH243133 9.744 4.083 0.666 0.1744 -0.1571 0.0652 +44357TIP3 H143134 9.743 4.178 0.675 -1.8899 -0.0283 -1.0052 +44357TIP3 H243135 9.751 4.050 0.756 0.8584 0.9861 0.4439 +44358TIP3 OH243136 7.525 5.617 20.761 0.2922 0.4020 0.0234 +44358TIP3 H143137 7.503 5.654 20.676 -2.2653 0.1965 0.5153 +44358TIP3 H243138 7.491 5.527 20.758 0.2558 0.3558 1.2046 +44359TIP3 OH243139 7.522 7.160 21.594 0.4514 0.1684 -0.1139 +44359TIP3 H143140 7.500 7.251 21.613 -1.9209 -0.3575 -0.0780 +44359TIP3 H243141 7.443 7.123 21.555 1.5098 -1.7722 -0.5858 +44360TIP3 OH243142 3.690 6.277 18.964 -0.9783 -0.2412 0.3224 +44360TIP3 H143143 3.765 6.329 18.993 -1.1304 0.0317 0.2258 +44360TIP3 H243144 3.624 6.289 19.032 -0.6949 -1.0349 0.7617 +44361TIP3 OH243145 0.180 1.267 2.369 -0.1894 0.3605 -0.6228 +44361TIP3 H143146 0.267 1.239 2.398 -0.6635 1.1769 1.7595 +44361TIP3 H243147 0.197 1.329 2.299 1.0633 -0.7061 -1.3166 +44362TIP3 OH243148 6.918 1.214 20.176 0.0405 0.7038 -0.3310 +44362TIP3 H143149 6.931 1.169 20.092 -0.1940 -3.7810 1.7270 +44362TIP3 H243150 6.826 1.242 20.174 -0.7887 -1.7472 -0.7050 +44363TIP3 OH243151 8.736 6.929 2.372 -0.5936 -0.0442 0.0555 +44363TIP3 H143152 8.818 6.979 2.377 -0.6601 0.0191 0.5131 +44363TIP3 H243153 8.686 6.972 2.302 -0.7800 0.7244 0.6548 +44364TIP3 OH243154 1.952 10.273 21.109 0.0045 0.1691 -0.4296 +44364TIP3 H143155 2.030 10.304 21.156 -0.6047 -1.0822 1.4979 +44364TIP3 H243156 1.979 10.270 21.017 3.4433 -3.4417 0.4370 +44365TIP3 OH243157 9.803 6.480 18.901 0.3787 -0.1845 -0.0722 +44365TIP3 H143158 9.803 6.485 18.805 2.4947 -0.7961 -0.1590 +44365TIP3 H243159 9.887 6.440 18.923 0.3072 0.7011 2.0879 +44366TIP3 OH243160 3.578 9.097 21.423 -0.1670 -0.2101 0.1592 +44366TIP3 H143161 3.493 9.089 21.466 -0.1908 -1.0562 -0.0134 +44366TIP3 H243162 3.587 9.190 21.404 -0.1556 0.2035 1.9783 +44367TIP3 OH243163 9.224 8.265 1.064 0.1540 0.2204 0.5463 +44367TIP3 H143164 9.242 8.175 1.037 -0.4607 0.0122 0.8159 +44367TIP3 H243165 9.291 8.284 1.130 1.4912 0.6305 -0.8741 +44368TIP3 OH243166 4.053 6.282 20.504 -0.2308 0.5485 0.1522 +44368TIP3 H143167 4.126 6.220 20.508 -0.7458 -0.1530 -0.7896 +44368TIP3 H243168 4.093 6.365 20.478 0.1210 -0.1024 -1.5196 +44369TIP3 OH243169 11.199 9.856 1.960 0.0237 -0.3840 -0.1200 +44369TIP3 H143170 11.271 9.902 1.917 -1.0899 1.5692 -0.0150 +44369TIP3 H243171 11.147 9.821 1.887 1.7351 -3.0552 -0.1966 +44370TIP3 OH243172 8.202 7.902 20.844 -0.1059 0.1289 0.4307 +44370TIP3 H143173 8.166 7.813 20.840 1.3731 -0.5368 1.0366 +44370TIP3 H243174 8.247 7.906 20.928 0.8557 1.0443 -0.0946 +44371TIP3 OH243175 1.311 8.809 1.678 1.3917 -0.0753 0.6441 +44371TIP3 H143176 1.390 8.780 1.722 1.5424 -1.7172 -0.6100 +44371TIP3 H243177 1.342 8.862 1.605 1.2382 0.7333 1.1534 +44372TIP3 OH243178 11.286 9.463 0.902 0.0998 0.1225 0.4216 +44372TIP3 H143179 11.350 9.476 0.832 -1.2849 -1.9157 -1.3326 +44372TIP3 H243180 11.213 9.520 0.880 0.8730 1.8724 2.0228 +44373TIP3 OH243181 7.344 3.165 21.033 0.3535 -0.1058 -0.4857 +44373TIP3 H143182 7.302 3.236 21.081 -0.0970 -0.6258 -0.0937 +44373TIP3 H243183 7.369 3.204 20.950 -0.1144 0.4505 -0.3760 +44374TIP3 OH243184 0.903 3.676 2.319 0.2362 0.1151 -0.2654 +44374TIP3 H143185 0.828 3.704 2.266 0.6625 -0.4828 -1.2023 +44374TIP3 H243186 0.973 3.738 2.297 0.9069 -1.0968 -1.6631 +44375TIP3 OH243187 1.162 4.735 20.620 -0.6785 -0.0193 0.4611 +44375TIP3 H143188 1.102 4.749 20.693 -1.2787 1.1598 -0.2405 +44375TIP3 H243189 1.249 4.734 20.661 -1.1324 -2.1648 1.5428 +44376TIP3 OH243190 11.376 6.049 0.710 0.2029 -0.1685 0.3036 +44376TIP3 H143191 11.292 6.012 0.737 -1.2117 1.9952 -0.8774 +44376TIP3 H243192 11.424 6.062 0.792 -0.2863 -2.0407 0.9487 +44377TIP3 OH243193 8.493 1.482 2.434 -0.5010 -0.0968 0.1224 +44377TIP3 H143194 8.401 1.508 2.442 -0.2051 0.8653 0.5181 +44377TIP3 H243195 8.530 1.547 2.373 0.0543 -0.1122 0.4431 +44378TIP3 OH243196 2.950 8.681 3.493 0.7722 0.2715 -0.3731 +44378TIP3 H143197 2.996 8.712 3.570 -0.1265 0.0166 0.2821 +44378TIP3 H243198 2.960 8.586 3.495 1.6652 0.3309 -1.1805 +44379TIP3 OH243199 11.058 5.509 0.146 -0.6001 -0.2742 0.4313 +44379TIP3 H143200 11.109 5.429 0.146 -0.0293 0.0736 -0.6254 +44379TIP3 H243201 10.978 5.488 0.097 0.1663 0.1496 -1.0646 +44380TIP3 OH243202 6.482 10.513 18.428 0.2446 0.3176 0.1803 +44380TIP3 H143203 6.423 10.450 18.469 0.4340 0.7535 1.1442 +44380TIP3 H243204 6.440 10.598 18.442 -0.1831 0.3990 -1.4175 +44381TIP3 OH243205 4.071 2.882 20.740 0.0698 0.0466 -0.4612 +44381TIP3 H143206 3.978 2.885 20.762 -0.4106 -1.3468 -2.1482 +44381TIP3 H243207 4.079 2.812 20.676 2.5482 -0.9006 0.7533 +44382TIP3 OH243208 2.111 4.854 22.372 0.2012 -0.3160 -0.0109 +44382TIP3 H143209 2.143 4.798 22.301 -0.0765 -0.3851 -0.0837 +44382TIP3 H243210 2.110 4.942 22.335 2.9388 0.1582 0.8332 +44383TIP3 OH243211 8.517 7.777 22.194 0.1447 0.2132 -0.0085 +44383TIP3 H143212 8.493 7.731 22.274 -2.1844 1.8366 0.3330 +44383TIP3 H243213 8.588 7.836 22.220 0.2759 -0.1881 0.5451 +44384TIP3 OH243214 0.644 3.980 0.927 -0.3305 -0.1827 0.4592 +44384TIP3 H143215 0.680 3.912 0.984 0.8431 0.8796 1.0285 +44384TIP3 H243216 0.605 3.932 0.854 -0.8380 -1.5181 1.5781 +44385TIP3 OH243217 1.314 5.662 11.602 0.1231 0.0729 0.0143 +44385TIP3 H143218 1.288 5.657 11.510 -0.1730 0.1700 0.0906 +44385TIP3 H243219 1.255 5.602 11.648 0.5127 -0.2542 0.0909 +44386TIP3 OH243220 2.226 10.387 21.183 0.3410 0.2646 0.2354 +44386TIP3 H143221 2.219 10.467 21.129 0.9521 -0.0341 -0.2980 +44386TIP3 H243222 2.228 10.419 21.273 3.1389 1.0641 -0.0201 +44387TIP3 OH243223 0.395 4.031 18.117 0.4660 -0.2997 -0.7481 +44387TIP3 H143224 0.484 3.995 18.120 0.3378 -0.5535 0.8584 +44387TIP3 H243225 0.383 4.071 18.203 -0.5025 0.9346 -1.4310 +44388TIP3 OH243226 3.319 5.228 2.091 -0.2895 -0.2905 0.3298 +44388TIP3 H143227 3.378 5.156 2.114 -0.9913 -1.2695 -0.8124 +44388TIP3 H243228 3.298 5.270 2.174 1.1225 -0.6248 0.8762 +44389TIP3 OH243229 4.437 4.281 2.580 0.2026 0.1647 -0.1386 +44389TIP3 H143230 4.482 4.333 2.513 0.4901 0.9595 0.6624 +44389TIP3 H243231 4.485 4.198 2.582 0.4792 0.3064 -0.5831 +44390TIP3 OH243232 0.315 4.941 0.234 -0.6501 0.1104 -0.4149 +44390TIP3 H143233 0.334 5.035 0.231 -0.3455 0.0570 -0.2266 +44390TIP3 H243234 0.360 4.904 0.158 -0.7715 0.1152 -0.4901 +44391TIP3 OH243235 11.168 9.398 13.080 0.2306 -0.7216 0.2165 +44391TIP3 H143236 11.192 9.483 13.043 1.7080 -1.0306 0.3938 +44391TIP3 H243237 11.108 9.360 13.016 0.5091 -0.0539 -0.4570 +44392TIP3 OH243238 1.532 0.460 20.725 0.2861 0.2609 0.0987 +44392TIP3 H143239 1.547 0.490 20.635 0.2780 -1.6312 -0.5999 +44392TIP3 H243240 1.451 0.409 20.720 0.3145 0.0829 1.1614 +44393TIP3 OH243241 11.457 5.144 2.377 -0.5282 0.5491 0.7314 +44393TIP3 H143242 11.520 5.107 2.316 -1.5146 -1.0853 0.6533 +44393TIP3 H243243 11.506 5.156 2.458 -0.0773 -0.5621 0.6266 +44394TIP3 OH243244 4.702 4.457 2.918 -0.0427 0.2636 -0.1144 +44394TIP3 H143245 4.629 4.484 2.861 0.2226 0.1468 -0.5109 +44394TIP3 H243246 4.665 4.460 3.006 -0.2295 1.2285 -0.2124 +44395TIP3 OH243247 0.212 4.767 21.840 0.7762 0.1479 -0.0908 +44395TIP3 H143248 0.212 4.691 21.898 -0.6038 -0.0781 -0.3656 +44395TIP3 H243249 0.143 4.749 21.776 0.4330 1.6218 -0.1723 +44396TIP3 OH243250 1.494 8.736 19.803 -0.1498 0.0890 -0.0027 +44396TIP3 H143251 1.565 8.781 19.757 -1.4920 -1.3483 -3.8576 +44396TIP3 H243252 1.530 8.649 19.823 -0.1664 0.0550 -0.1150 +44397TIP3 OH243253 8.442 6.053 0.633 0.2752 -0.5795 0.1154 +44397TIP3 H143254 8.487 5.970 0.622 -0.8285 -1.1132 -0.5615 +44397TIP3 H243255 8.407 6.073 0.547 -0.5703 -0.0645 0.5650 +44398TIP3 OH243256 0.076 6.474 21.521 0.1660 0.0327 0.6853 +44398TIP3 H143257 0.069 6.445 21.612 0.4693 1.1225 1.0723 +44398TIP3 H243258 0.139 6.414 21.481 -0.0149 -0.4881 1.1802 +44399TIP3 OH243259 3.980 4.674 2.636 0.5019 0.9759 -0.0309 +44399TIP3 H143260 3.887 4.680 2.655 -0.4150 -0.9395 -3.2843 +44399TIP3 H243261 4.000 4.753 2.586 0.1904 0.6018 -0.7605 +44400TIP3 OH243262 10.989 7.749 20.972 -0.0685 0.6862 -0.3192 +44400TIP3 H143263 10.945 7.833 20.957 -0.6200 0.3890 -0.3851 +44400TIP3 H243264 11.080 7.772 20.991 -0.4387 1.3597 0.6960 +44401TIP3 OH243265 11.075 9.250 8.547 -0.8076 0.7042 0.0009 +44401TIP3 H143266 11.014 9.304 8.597 -1.5886 0.2527 -0.4398 +44401TIP3 H243267 11.115 9.193 8.612 0.0851 1.8366 0.4866 +44402TIP3 OH243268 2.288 1.924 19.929 -0.8727 0.2804 0.2158 +44402TIP3 H143269 2.348 1.947 19.859 -1.2054 1.2216 0.2316 +44402TIP3 H243270 2.302 1.830 19.942 0.5421 0.4690 0.1796 +44403TIP3 OH243271 7.079 0.560 1.485 0.5760 -0.0275 0.2037 +44403TIP3 H143272 7.089 0.466 1.496 -2.1954 -0.4223 0.0146 +44403TIP3 H243273 7.130 0.581 1.406 2.3532 -1.0556 1.0190 +44404TIP3 OH243274 9.311 3.251 22.176 -0.4496 -0.2637 0.4164 +44404TIP3 H143275 9.304 3.185 22.107 -1.4895 -1.3289 1.5012 +44404TIP3 H243276 9.367 3.211 22.243 -1.2166 -0.1318 1.1566 +44405TIP3 OH243277 0.783 7.386 2.321 -0.2575 -0.2014 0.4031 +44405TIP3 H143278 0.711 7.324 2.340 0.2288 -0.7871 0.3655 +44405TIP3 H243279 0.847 7.333 2.274 -1.2714 1.0967 -2.6948 +44406TIP3 OH243280 9.223 9.047 18.982 -0.2183 -0.5149 0.0986 +44406TIP3 H143281 9.304 9.003 18.959 0.2002 -0.2734 1.0640 +44406TIP3 H243282 9.247 9.109 19.051 -1.4144 -1.3368 1.3299 +44407TIP3 OH243283 10.155 0.534 19.324 0.0060 -0.8063 -0.0214 +44407TIP3 H143284 10.090 0.516 19.392 2.0297 -1.1881 1.9436 +44407TIP3 H243285 10.105 0.541 19.244 -2.9078 2.5123 1.8477 +44408TIP3 OH243286 10.587 2.710 20.512 0.2179 0.8267 -0.8827 +44408TIP3 H143287 10.527 2.675 20.446 -0.4006 0.5854 -0.2123 +44408TIP3 H243288 10.621 2.790 20.474 0.1720 0.4904 -1.6536 +44409TIP3 OH243289 7.328 5.850 21.905 0.3157 -0.0378 -0.0185 +44409TIP3 H143290 7.256 5.857 21.842 -2.5029 -0.3676 2.8873 +44409TIP3 H243291 7.362 5.939 21.913 -2.0393 0.8564 0.8752 +44410TIP3 OH243292 3.165 0.873 0.720 0.0716 -0.1141 0.1781 +44410TIP3 H143293 3.230 0.857 0.789 -0.1700 1.4405 0.8111 +44410TIP3 H243294 3.154 0.968 0.719 -2.3072 -0.3193 0.2049 +44411TIP3 OH243295 3.356 9.338 1.759 -0.0782 -0.4106 -0.4405 +44411TIP3 H143296 3.279 9.286 1.737 -0.8589 0.4156 0.2787 +44411TIP3 H243297 3.418 9.274 1.794 -1.8029 -0.6798 2.4880 +44412TIP3 OH243298 7.778 9.572 18.741 0.7092 0.5825 0.1856 +44412TIP3 H143299 7.871 9.578 18.722 0.7090 1.8779 0.4623 +44412TIP3 H243300 7.738 9.639 18.686 -0.6247 -2.5288 -2.9842 +44413TIP3 OH243301 5.759 0.920 22.316 -0.1346 0.3839 -0.3741 +44413TIP3 H143302 5.674 0.911 22.274 -0.6809 0.7484 0.6200 +44413TIP3 H243303 5.769 0.841 22.369 -0.2349 0.7284 0.1649 +44414TIP3 OH243304 10.012 6.332 0.219 0.0549 0.1372 -0.1454 +44414TIP3 H143305 10.019 6.285 0.302 0.1712 -2.0636 -1.3443 +44414TIP3 H243306 10.102 6.359 0.199 0.6101 -2.1250 -1.0366 +44415TIP3 OH243307 6.921 0.509 20.049 0.6300 -0.0719 0.3635 +44415TIP3 H143308 6.925 0.603 20.066 -1.1343 0.0050 0.4983 +44415TIP3 H243309 6.836 0.481 20.084 0.7178 -1.5366 -0.4919 +44416TIP3 OH243310 8.795 6.846 1.989 -0.2606 -0.0883 0.2415 +44416TIP3 H143311 8.777 6.931 2.030 0.0454 0.2629 -0.3289 +44416TIP3 H243312 8.878 6.859 1.943 0.1743 -0.9274 0.7714 +44417TIP3 OH243313 6.448 5.204 2.945 -0.2218 0.1735 -0.1960 +44417TIP3 H143314 6.514 5.162 3.000 0.5198 0.7533 -0.6165 +44417TIP3 H243315 6.499 5.253 2.880 -1.0684 0.6147 -0.5450 +44418TIP3 OH243316 1.994 3.094 18.584 -0.4440 -0.0004 -0.3598 +44418TIP3 H143317 2.047 3.029 18.631 -0.5083 -0.3422 -0.7538 +44418TIP3 H243318 2.057 3.161 18.558 0.1764 -1.3060 -2.4483 +44419TIP3 OH243319 0.975 3.909 1.144 -0.4143 -0.3480 0.3930 +44419TIP3 H143320 0.925 3.971 1.198 -0.4533 -0.4274 0.4482 +44419TIP3 H243321 0.911 3.844 1.117 -0.2923 -0.5771 0.6553 +44420TIP3 OH243322 0.517 4.701 20.874 0.3671 -0.3582 -0.4323 +44420TIP3 H143323 0.450 4.647 20.832 1.6128 -0.9268 -1.7713 +44420TIP3 H243324 0.587 4.639 20.896 1.1172 0.4498 -0.4942 +44421TIP3 OH243325 10.330 7.387 21.145 0.5761 -0.0949 0.6763 +44421TIP3 H143326 10.388 7.385 21.069 0.8053 -0.3080 0.8546 +44421TIP3 H243327 10.246 7.417 21.111 -0.0203 -2.4632 -0.1250 +44422TIP3 OH243328 6.725 2.128 1.310 0.6258 -0.8661 -0.2765 +44422TIP3 H143329 6.688 2.075 1.239 -0.1219 0.8586 -1.2360 +44422TIP3 H243330 6.816 2.140 1.286 -0.0557 1.4027 -2.1450 +44423TIP3 OH243331 11.086 10.970 21.253 0.3367 0.8063 -0.2344 +44423TIP3 H143332 11.137 10.889 21.260 -0.9001 -0.0016 -0.2226 +44423TIP3 H243333 11.032 10.971 21.332 0.5237 1.7859 -0.1098 +44424TIP3 OH243334 4.000 7.551 2.779 -0.3071 -0.4371 -0.1017 +44424TIP3 H143335 4.052 7.628 2.803 0.4040 -0.5039 -1.3631 +44424TIP3 H243336 3.994 7.554 2.684 -3.1256 -0.1410 -0.0100 +44425TIP3 OH243337 0.657 4.420 22.044 -0.4173 -0.2765 0.4818 +44425TIP3 H143338 0.675 4.513 22.061 0.1897 -0.0652 -1.1419 +44425TIP3 H243339 0.710 4.373 22.108 -1.0326 0.4856 1.5929 +44426TIP3 OH243340 7.329 4.137 0.378 -0.1265 0.4011 0.2536 +44426TIP3 H143341 7.293 4.176 0.298 -0.0410 -0.4445 -0.2019 +44426TIP3 H243342 7.409 4.188 0.395 2.2663 -2.0066 -2.6244 +44427TIP3 OH243343 1.767 3.706 20.526 0.1817 0.1015 -0.0951 +44427TIP3 H143344 1.814 3.746 20.453 -0.6403 -0.9420 -1.2435 +44427TIP3 H243345 1.696 3.768 20.545 -0.1965 -0.0828 -0.8643 +44428TIP3 OH243346 8.828 1.424 0.436 0.0307 -0.0875 0.1537 +44428TIP3 H143347 8.779 1.488 0.384 0.5202 0.5095 0.4142 +44428TIP3 H243348 8.802 1.441 0.526 2.0920 1.5146 0.5129 +44429TIP3 OH243349 7.512 11.141 21.325 -0.3063 0.1406 -0.5144 +44429TIP3 H143350 7.452 11.108 21.392 -1.1395 0.2463 -1.1949 +44429TIP3 H243351 7.482 11.230 21.307 1.8034 1.2747 1.1695 +44430TIP3 OH243352 0.452 0.060 0.908 0.0341 -0.8459 0.3506 +44430TIP3 H143353 0.416 -0.023 0.877 -0.5672 -0.6067 0.3954 +44430TIP3 H243354 0.382 0.123 0.892 0.8873 -0.1330 -0.7035 +44431TIP3 OH243355 3.552 8.213 20.317 0.5338 0.5078 -0.0041 +44431TIP3 H143356 3.566 8.129 20.273 2.2146 0.8519 -0.1933 +44431TIP3 H243357 3.588 8.278 20.257 -2.6105 1.6614 -0.8283 +44432TIP3 OH243358 8.538 8.185 22.073 -0.0641 -0.5334 0.1939 +44432TIP3 H143359 8.620 8.233 22.084 -0.2416 -0.1240 -0.2717 +44432TIP3 H243360 8.563 8.107 22.024 0.6438 -2.1163 2.8605 +44433TIP3 OH243361 3.511 2.481 19.591 0.1986 1.0435 0.1433 +44433TIP3 H143362 3.539 2.562 19.549 -1.6666 2.6627 1.7941 +44433TIP3 H243363 3.464 2.433 19.522 0.9938 1.5394 -0.7597 +44434TIP3 OH243364 0.722 7.298 21.011 0.2929 -0.1590 0.6601 +44434TIP3 H143365 0.681 7.339 21.088 1.3078 -1.5311 2.0059 +44434TIP3 H243366 0.672 7.331 20.937 -1.4054 0.4346 1.9870 +44435TIP3 OH243367 9.711 1.571 1.601 -0.4164 0.3846 0.5923 +44435TIP3 H143368 9.805 1.589 1.592 0.0050 -1.2345 1.5488 +44435TIP3 H243369 9.695 1.496 1.544 -0.9827 0.1561 1.0485 +44436TIP3 OH243370 4.791 3.730 2.508 0.1242 0.3155 0.6116 +44436TIP3 H143371 4.810 3.821 2.528 1.4768 0.2467 -0.2433 +44436TIP3 H243372 4.745 3.697 2.585 -1.2683 1.9639 0.5406 +44437TIP3 OH243373 3.669 3.093 0.057 0.2336 0.0904 0.0297 +44437TIP3 H143374 3.663 3.184 0.087 1.3888 0.0577 0.4201 +44437TIP3 H243375 3.756 3.088 0.016 0.7931 -1.2153 1.3237 +44438TIP3 OH243376 0.569 4.514 19.594 0.1700 0.3861 -0.6092 +44438TIP3 H143377 0.528 4.490 19.511 1.5443 -0.7550 -0.9945 +44438TIP3 H243378 0.495 4.537 19.651 -0.9869 -1.1956 -1.3875 +44439TIP3 OH243379 1.620 2.283 19.844 0.0695 1.2230 -0.1930 +44439TIP3 H143380 1.610 2.316 19.755 1.2675 1.0252 -0.4186 +44439TIP3 H243381 1.533 2.255 19.869 -0.3278 1.5049 -1.2152 +44440TIP3 OH243382 4.240 11.131 0.108 0.3294 -0.5678 -0.3137 +44440TIP3 H143383 4.248 11.037 0.091 -0.1757 -0.5331 -0.7614 +44440TIP3 H243384 4.147 11.150 0.092 0.2604 -0.1460 0.5406 +44441TIP3 OH243385 0.668 11.592 19.199 -0.2957 0.0357 0.5826 +44441TIP3 H143386 0.629 11.538 19.129 0.3140 -0.9489 0.9846 +44441TIP3 H243387 0.679 11.531 19.272 -0.7500 1.0150 1.4890 +44442TIP3 OH243388 10.179 0.105 2.366 -0.5571 0.2381 0.0020 +44442TIP3 H143389 10.112 0.056 2.317 -0.4881 -0.4624 0.5902 +44442TIP3 H243390 10.190 0.056 2.447 2.7346 -1.3876 -1.2233 +44443TIP3 OH243391 7.426 9.912 2.332 -0.1959 0.4615 0.0585 +44443TIP3 H143392 7.495 9.852 2.361 -0.6692 0.6007 1.5531 +44443TIP3 H243393 7.470 9.996 2.322 -0.2597 0.7487 1.8172 +44444TIP3 OH243394 6.518 2.005 19.360 0.4916 0.0067 0.1269 +44444TIP3 H143395 6.601 2.050 19.345 0.3816 0.2056 0.1192 +44444TIP3 H243396 6.509 1.947 19.284 1.3414 -1.1126 0.8505 +44445TIP3 OH243397 2.995 2.389 0.057 -0.1233 -0.0165 -0.4300 +44445TIP3 H143398 3.011 2.344 0.141 0.1001 0.8955 0.0346 +44445TIP3 H243399 2.927 2.338 0.015 -0.8746 -0.0107 0.7146 +44446TIP3 OH243400 5.378 10.836 21.510 -0.0128 -0.5688 -0.8121 +44446TIP3 H143401 5.452 10.778 21.492 0.0865 -0.4396 -0.8213 +44446TIP3 H243402 5.335 10.796 21.585 0.3323 -0.3997 -0.5176 +44447TIP3 OH243403 0.153 4.057 21.354 0.2180 0.1125 0.0872 +44447TIP3 H143404 0.142 4.003 21.432 -0.4551 -1.5505 -1.1028 +44447TIP3 H243405 0.131 4.146 21.383 1.8681 -0.0913 2.2180 +44448TIP3 OH243406 0.434 10.299 19.348 -0.2847 0.2080 -0.3191 +44448TIP3 H143407 0.385 10.253 19.280 -2.3602 1.3316 0.3541 +44448TIP3 H243408 0.381 10.290 19.427 1.4638 0.0076 0.9172 +44449TIP3 OH243409 9.640 11.248 2.251 -0.0912 0.3050 0.2377 +44449TIP3 H143410 9.678 11.301 2.321 -0.1908 0.1753 0.3904 +44449TIP3 H243411 9.598 11.311 2.193 0.5779 0.4796 -0.0758 +44450TIP3 OH243412 5.096 2.094 21.045 0.0533 -0.4516 0.0152 +44450TIP3 H143413 5.170 2.045 21.009 -1.1361 -1.8818 -0.5958 +44450TIP3 H243414 5.019 2.046 21.015 -1.1133 0.5710 1.2484 +44451TIP3 OH243415 0.095 0.817 1.062 -0.0700 0.1147 -0.1562 +44451TIP3 H143416 0.123 0.855 1.146 -1.2684 0.1106 0.2643 +44451TIP3 H243417 0.161 0.751 1.043 0.2772 0.1795 0.7439 +44452TIP3 OH243418 9.242 11.530 19.227 0.1508 -0.8282 0.2521 +44452TIP3 H143419 9.301 11.506 19.299 0.3936 -0.6135 0.1281 +44452TIP3 H243420 9.234 11.450 19.176 1.0785 -0.6129 -0.2444 +44453TIP3 OH243421 5.837 8.656 2.771 -0.0579 0.5405 -0.3822 +44453TIP3 H143422 5.870 8.583 2.824 -2.3453 -0.3291 -0.0186 +44453TIP3 H243423 5.854 8.629 2.681 1.2637 0.6866 -0.1881 +44454TIP3 OH243424 9.292 3.457 20.551 0.6959 -0.5808 0.1551 +44454TIP3 H143425 9.249 3.539 20.526 -0.1663 -0.9284 0.4470 +44454TIP3 H243426 9.295 3.460 20.647 -1.5527 -1.9298 0.3393 +44455TIP3 OH243427 9.674 11.265 20.455 -0.2125 0.3532 -0.3208 +44455TIP3 H143428 9.640 11.305 20.375 -0.6055 -0.2480 -0.4619 +44455TIP3 H243429 9.598 11.222 20.495 -0.2486 1.5368 0.9448 +44456TIP3 OH243430 1.114 8.229 19.353 -0.3359 0.2256 -0.0879 +44456TIP3 H143431 1.164 8.167 19.301 2.9574 3.3524 -1.0444 +44456TIP3 H243432 1.111 8.190 19.441 3.4978 -0.4881 -0.1010 +44457TIP3 OH243433 10.228 0.041 21.548 -0.1442 -0.2646 0.0709 +44457TIP3 H143434 10.272 0.123 21.569 0.4396 -1.0650 2.2210 +44457TIP3 H243435 10.215 0.044 21.454 -0.7372 2.5871 0.1542 +44458TIP3 OH243436 4.800 8.503 0.831 0.7809 0.5654 0.0806 +44458TIP3 H143437 4.891 8.475 0.819 0.7989 1.3340 -1.8322 +44458TIP3 H243438 4.753 8.422 0.851 1.7845 0.0783 0.5458 +44459TIP3 OH243439 8.789 2.809 19.436 0.3040 -0.6562 -0.0258 +44459TIP3 H143440 8.754 2.772 19.517 1.3478 -0.6154 0.4536 +44459TIP3 H243441 8.830 2.735 19.391 -0.1461 -0.6500 -0.4610 +44460TIP3 OH243442 10.874 4.482 3.211 0.5155 0.3176 -0.4539 +44460TIP3 H143443 10.845 4.474 3.120 1.2676 1.7208 -0.8411 +44460TIP3 H243444 10.807 4.536 3.253 -0.6386 -1.5453 0.2663 +44461TIP3 OH243445 7.172 6.142 1.436 -0.4187 -0.4989 0.7593 +44461TIP3 H143446 7.117 6.074 1.398 0.2953 -1.0246 0.6485 +44461TIP3 H243447 7.191 6.112 1.524 1.8206 -1.6457 -0.0296 +44462TIP3 OH243448 5.047 11.104 21.625 -0.0493 0.0521 0.2408 +44462TIP3 H143449 5.139 11.120 21.608 -0.1390 -0.7708 -1.1501 +44462TIP3 H243450 5.005 11.112 21.540 -1.1383 -0.4312 0.7135 +44463TIP3 OH243451 8.019 2.934 21.952 -0.7110 0.3584 -0.3557 +44463TIP3 H143452 8.082 2.887 22.006 -0.1557 0.9115 -0.5190 +44463TIP3 H243453 7.948 2.956 22.013 0.2374 1.6025 0.3414 +44464TIP3 OH243454 1.193 10.528 1.870 -0.0211 0.5776 0.0123 +44464TIP3 H143455 1.167 10.509 1.960 2.9865 0.3526 0.9492 +44464TIP3 H243456 1.272 10.581 1.879 -1.6688 3.8331 -2.5554 +44465TIP3 OH243457 9.255 6.725 1.493 0.3974 0.9981 0.2516 +44465TIP3 H143458 9.276 6.680 1.574 -0.0531 -0.3064 -0.3186 +44465TIP3 H243459 9.164 6.701 1.475 0.1369 2.1543 -0.0826 +44466TIP3 OH243460 5.852 4.270 0.341 -0.2743 -0.1654 -0.4020 +44466TIP3 H143461 5.921 4.205 0.328 -1.6759 -1.8007 0.0240 +44466TIP3 H243462 5.892 4.336 0.399 1.6978 0.2927 -2.1647 +44467TIP3 OH243463 11.238 9.011 0.566 -0.0224 -0.4152 -1.0099 +44467TIP3 H143464 11.214 9.060 0.487 -0.8666 0.8212 -0.0235 +44467TIP3 H243465 11.167 9.028 0.627 0.9725 -0.7583 0.2817 +44468TIP3 OH243466 7.242 0.550 0.850 -0.4426 0.1547 0.2269 +44468TIP3 H143467 7.187 0.475 0.870 -0.6027 0.0501 -0.5832 +44468TIP3 H243468 7.180 0.620 0.829 -0.3414 0.8914 2.1664 +44469TIP3 OH243469 3.954 4.590 0.523 0.2824 -0.5228 0.0646 +44469TIP3 H143470 3.923 4.654 0.460 -2.1081 -0.6948 0.9712 +44469TIP3 H243471 4.049 4.597 0.520 0.2055 0.4533 -2.4987 +44470TIP3 OH243472 0.077 3.174 19.436 -0.6751 -0.1750 -0.0733 +44470TIP3 H143473 0.131 3.240 19.480 3.6500 -1.2649 -3.0803 +44470TIP3 H243474 0.050 3.115 19.506 0.7039 1.3411 1.8669 +44471TIP3 OH243475 9.645 0.677 20.956 -0.1696 0.2395 -0.6923 +44471TIP3 H143476 9.731 0.717 20.947 -0.5691 0.8829 -1.9208 +44471TIP3 H243477 9.610 0.674 20.867 -0.6853 -1.7083 -0.4858 +44472TIP3 OH243478 7.172 7.491 3.404 0.3152 -0.3903 -0.0957 +44472TIP3 H143479 7.124 7.409 3.415 0.2899 -0.4065 -0.3319 +44472TIP3 H243480 7.117 7.557 3.448 -0.8025 -0.0945 -1.8418 +44473TIP3 OH243481 0.738 8.199 20.260 0.0770 0.1518 -0.8232 +44473TIP3 H143482 0.673 8.225 20.195 -1.8728 -0.0954 0.9254 +44473TIP3 H243483 0.778 8.120 20.223 -1.5247 -0.4296 -1.4001 +44474TIP3 OH243484 7.189 1.654 1.240 -0.0579 0.3889 -0.2960 +44474TIP3 H143485 7.114 1.600 1.265 0.4666 -0.9298 -1.4630 +44474TIP3 H243486 7.151 1.733 1.202 -0.8301 0.6093 0.8711 +44475TIP3 OH243487 9.931 6.075 0.896 0.2830 0.0060 0.0620 +44475TIP3 H143488 9.940 6.002 0.834 -2.3674 0.1325 -0.6024 +44475TIP3 H243489 9.950 6.153 0.844 -1.5579 0.0816 -0.5786 +44476TIP3 OH243490 8.793 6.823 19.556 0.2208 -0.3938 0.6010 +44476TIP3 H143491 8.711 6.855 19.517 0.2677 -0.9155 0.0516 +44476TIP3 H243492 8.828 6.898 19.604 -1.1165 -0.4583 1.7445 +44477TIP3 OH243493 5.593 8.800 2.951 -0.5238 0.2611 -0.5515 +44477TIP3 H143494 5.536 8.877 2.947 -1.6991 -0.5815 -0.5216 +44477TIP3 H243495 5.552 8.737 2.892 0.6356 -0.2267 -0.8788 +44478TIP3 OH243496 5.133 2.102 21.376 0.0763 -0.0930 -0.0088 +44478TIP3 H143497 5.050 2.102 21.328 0.9971 -0.0231 -1.6524 +44478TIP3 H243498 5.150 2.010 21.396 -0.3795 -0.1100 0.3066 +44479TIP3 OH243499 10.241 4.624 19.832 -0.7853 -0.1422 0.1249 +44479TIP3 H143500 10.239 4.716 19.805 -1.3419 0.0479 0.7706 +44479TIP3 H243501 10.237 4.627 19.927 1.2266 -0.7947 0.2711 +44480TIP3 OH243502 11.150 4.179 22.285 -0.6899 -0.0608 0.1856 +44480TIP3 H143503 11.102 4.227 22.217 0.4095 -1.3745 -1.5910 +44480TIP3 H243504 11.240 4.210 22.277 -0.0741 -1.9018 -0.6181 +44481TIP3 OH243505 4.383 6.334 19.215 -0.4586 -0.8597 -0.4763 +44481TIP3 H143506 4.288 6.346 19.210 -0.4520 0.1034 1.0548 +44481TIP3 H243507 4.395 6.256 19.269 -0.3739 -1.2285 -1.0221 +44482TIP3 OH243508 9.694 6.224 19.381 0.1718 0.1594 -0.0261 +44482TIP3 H143509 9.615 6.194 19.424 0.8616 -0.1281 1.0915 +44482TIP3 H243510 9.735 6.145 19.345 1.1517 -0.0638 1.4930 +44483TIP3 OH243511 1.848 6.489 19.408 1.2222 0.2478 0.1279 +44483TIP3 H143512 1.867 6.579 19.382 -1.5704 1.3636 1.5991 +44483TIP3 H243513 1.868 6.487 19.502 1.1374 -0.6378 0.1294 +44484TIP3 OH243514 8.768 2.627 0.743 -0.0253 0.2268 0.2368 +44484TIP3 H143515 8.728 2.549 0.782 -2.0161 1.0662 -0.0093 +44484TIP3 H243516 8.852 2.596 0.709 -0.4745 -1.6567 0.7068 +44485TIP3 OH243517 7.040 5.626 20.400 -0.3209 0.2619 -0.4592 +44485TIP3 H143518 7.106 5.566 20.436 -0.2820 0.1755 -0.6698 +44485TIP3 H243519 7.024 5.592 20.312 0.8821 1.4840 -1.1889 +44486TIP3 OH243520 5.888 3.203 20.772 0.0021 0.3841 0.7263 +44486TIP3 H143521 5.963 3.254 20.802 0.4028 0.6005 -0.5495 +44486TIP3 H243522 5.812 3.258 20.791 0.2953 0.7810 0.7714 +44487TIP3 OH243523 0.434 0.677 0.788 -0.1057 0.5423 0.2969 +44487TIP3 H143524 0.447 0.764 0.749 -0.7911 1.6293 2.3496 +44487TIP3 H243525 0.521 0.651 0.818 -0.3058 1.7960 2.1056 +44488TIP3 OH243526 8.777 9.376 2.156 -0.3515 0.1489 -0.1805 +44488TIP3 H143527 8.775 9.464 2.117 -1.5084 2.3784 4.2165 +44488TIP3 H243528 8.686 9.359 2.182 0.4186 -0.4871 2.4693 +44489TIP3 OH243529 8.165 7.651 2.679 0.0959 -0.7056 -0.0232 +44489TIP3 H143530 8.180 7.735 2.723 0.6506 0.7453 -2.7410 +44489TIP3 H243531 8.226 7.591 2.721 -2.0576 -0.5685 3.7574 +44490TIP3 OH243532 1.666 4.307 19.239 -0.3430 -0.6024 0.0938 +44490TIP3 H143533 1.570 4.305 19.245 -0.3703 -1.2960 -0.3736 +44490TIP3 H243534 1.696 4.294 19.329 -0.6736 0.8693 0.4379 +44491TIP3 OH243535 7.623 0.301 21.035 -0.7128 -0.1520 -0.7305 +44491TIP3 H143536 7.643 0.394 21.037 0.5494 -0.3339 -2.3492 +44491TIP3 H243537 7.598 0.284 20.944 0.3307 -1.6052 -0.7838 +44492TIP3 OH243538 1.014 1.315 21.541 -0.0388 -0.0426 -0.1119 +44492TIP3 H143539 1.027 1.338 21.449 1.0517 -1.3700 -0.3187 +44492TIP3 H243540 1.038 1.394 21.589 0.3107 0.3620 -0.9314 +44493TIP3 OH243541 2.241 2.512 2.747 0.0217 -0.0547 0.1630 +44493TIP3 H143542 2.195 2.593 2.726 -0.6950 0.0001 1.8337 +44493TIP3 H243543 2.195 2.445 2.697 -1.3754 0.1278 1.1545 +44494TIP3 OH243544 7.104 11.304 2.170 0.2016 0.4603 -0.2116 +44494TIP3 H143545 7.200 11.296 2.172 0.1183 -0.8645 -0.7106 +44494TIP3 H243546 7.079 11.302 2.263 0.6757 1.3960 -0.0438 +44495TIP3 OH243547 4.408 8.017 22.125 -0.1965 -0.0783 0.2536 +44495TIP3 H143548 4.470 7.949 22.151 0.5765 0.6552 0.3741 +44495TIP3 H243549 4.337 8.010 22.190 -0.3235 -1.0145 0.0299 +44496TIP3 OH243550 8.407 3.950 19.366 -0.0858 0.4032 -0.1363 +44496TIP3 H143551 8.317 3.965 19.397 -0.2187 -0.7813 0.1159 +44496TIP3 H243552 8.462 3.989 19.434 -0.4063 0.7166 -0.0531 +44497TIP3 OH243553 1.261 11.136 18.686 -0.6448 -0.0046 -0.5936 +44497TIP3 H143554 1.176 11.175 18.670 -0.4632 0.5257 -0.2812 +44497TIP3 H243555 1.318 11.175 18.619 -0.0460 1.6792 0.8117 +44498TIP3 OH243556 6.584 7.600 1.773 0.2384 -0.1159 -0.3132 +44498TIP3 H143557 6.590 7.563 1.684 0.3467 -1.4680 0.2285 +44498TIP3 H243558 6.667 7.578 1.814 0.9361 2.1196 -0.4331 +44499TIP3 OH243559 5.813 3.939 1.787 0.2686 -1.0462 0.3131 +44499TIP3 H143560 5.805 3.849 1.756 1.5454 -1.5357 1.3072 +44499TIP3 H243561 5.875 3.934 1.859 -0.7853 0.4054 1.3873 +44500TIP3 OH243562 3.405 4.785 19.609 0.4755 0.1380 -0.2760 +44500TIP3 H143563 3.356 4.865 19.588 0.0121 -0.1824 -0.4488 +44500TIP3 H243564 3.337 4.723 19.638 0.8120 -0.2280 -0.2658 +44501TIP3 OH243565 4.069 2.792 20.172 -0.1070 -0.2174 -0.6414 +44501TIP3 H143566 4.003 2.824 20.111 1.5197 -2.3610 -3.8715 +44501TIP3 H243567 4.120 2.870 20.195 -2.6690 1.1890 0.6844 +44502TIP3 OH243568 2.373 3.085 19.738 0.1935 -0.3138 0.0653 +44502TIP3 H143569 2.466 3.086 19.762 0.6997 -1.9191 -1.5883 +44502TIP3 H243570 2.327 3.102 19.821 1.9283 -0.0043 1.0222 +44503TIP3 OH243571 6.983 2.254 21.402 -0.1512 0.4353 0.3103 +44503TIP3 H143572 7.008 2.293 21.485 -2.7207 -0.2379 1.5064 +44503TIP3 H243573 7.041 2.180 21.390 0.9621 1.1860 0.9204 +44504TIP3 OH243574 8.693 5.068 21.649 -0.5194 -0.0517 -0.3726 +44504TIP3 H143575 8.679 5.153 21.606 -1.0503 0.6089 1.0391 +44504TIP3 H243576 8.623 5.063 21.714 0.7611 -0.6197 1.0120 +44505TIP3 OH243577 6.626 0.547 20.663 0.2226 -0.1575 0.0005 +44505TIP3 H143578 6.565 0.480 20.694 -1.5275 1.2724 -0.2192 +44505TIP3 H243579 6.693 0.552 20.732 -0.3943 -1.1412 0.6949 +44506TIP3 OH243580 5.960 7.966 19.800 -0.0392 0.1138 0.1635 +44506TIP3 H143581 5.938 8.006 19.884 0.1247 -0.4746 0.4961 +44506TIP3 H243582 6.009 7.887 19.824 -1.1180 -0.7594 -0.4548 +44507TIP3 OH243583 9.164 11.322 20.326 -0.1729 -0.4675 0.1894 +44507TIP3 H143584 9.241 11.342 20.380 -0.6278 0.2832 0.5736 +44507TIP3 H243585 9.132 11.407 20.297 -1.1648 -0.7406 0.4583 +44508TIP3 OH243586 8.847 11.105 0.962 0.0680 -0.0113 0.0248 +44508TIP3 H143587 8.918 11.044 0.984 0.2717 -0.2107 -1.0739 +44508TIP3 H243588 8.783 11.050 0.916 0.0596 0.5056 -0.5996 +44509TIP3 OH243589 7.213 6.405 4.157 -0.4053 -0.4781 -0.0582 +44509TIP3 H143590 7.216 6.334 4.221 -0.1462 -0.3964 0.0245 +44509TIP3 H243591 7.122 6.435 4.158 -0.2094 0.1238 0.9485 +44510TIP3 OH243592 10.160 3.061 19.098 0.2043 0.3461 0.0333 +44510TIP3 H143593 10.212 3.116 19.157 0.7488 -0.1422 0.0237 +44510TIP3 H243594 10.220 3.040 19.026 -0.8691 2.1254 -1.4630 +44511TIP3 OH243595 9.707 6.332 21.819 0.0341 -0.0290 -0.0168 +44511TIP3 H143596 9.730 6.265 21.883 -2.1356 -1.6308 -0.7958 +44511TIP3 H243597 9.758 6.408 21.845 0.6940 -1.2030 2.4263 +44512TIP3 OH243598 10.072 8.503 21.042 -0.4768 0.4775 0.2168 +44512TIP3 H143599 10.019 8.425 21.023 -1.3004 0.9747 0.4574 +44512TIP3 H243600 10.053 8.524 21.133 -0.4405 1.1103 0.0806 +44513TIP3 OH243601 1.211 11.024 20.101 -0.1623 0.0364 0.5628 +44513TIP3 H143602 1.132 11.074 20.084 0.4976 1.0461 0.3806 +44513TIP3 H243603 1.281 11.090 20.106 0.9119 -0.9354 -0.8003 +44514TIP3 OH243604 7.376 2.805 2.505 0.2036 -0.2857 0.4411 +44514TIP3 H143605 7.465 2.784 2.478 0.6840 0.2293 1.5855 +44514TIP3 H243606 7.321 2.740 2.461 1.3663 -2.0869 1.5671 +44515TIP3 OH243607 2.063 7.030 1.054 -0.0309 -0.5259 -0.2556 +44515TIP3 H143608 2.065 7.063 1.144 0.1763 -1.3292 0.0439 +44515TIP3 H243609 2.005 7.091 1.007 -0.4473 -0.3207 0.5107 +44516TIP3 OH243610 9.720 3.658 22.480 0.5949 0.3074 -0.4556 +44516TIP3 H143611 9.696 3.730 22.538 -2.1129 0.4711 -1.6365 +44516TIP3 H243612 9.811 3.641 22.501 0.7711 2.7378 1.2750 +44517TIP3 OH243613 8.682 5.451 20.585 -0.2786 0.5852 0.0648 +44517TIP3 H143614 8.733 5.532 20.595 0.5261 0.0161 0.6511 +44517TIP3 H243615 8.598 5.480 20.548 0.0343 1.6752 0.1789 +44518TIP3 OH243616 9.650 1.319 1.483 -0.0427 0.0972 -0.6556 +44518TIP3 H143617 9.630 1.248 1.422 -1.3597 1.0002 -1.3061 +44518TIP3 H243618 9.746 1.317 1.490 0.0159 -1.0846 -1.4354 +44519TIP3 OH243619 11.418 5.483 1.314 -0.1337 -0.4788 0.1914 +44519TIP3 H143620 11.354 5.552 1.329 1.0992 0.9755 -1.0033 +44519TIP3 H243621 11.500 5.518 1.348 -0.2285 -3.1808 3.8369 +44520TIP3 OH243622 0.256 4.388 20.983 0.6144 0.2982 -0.1934 +44520TIP3 H143623 0.336 4.367 20.935 0.1351 -0.9122 -0.5054 +44520TIP3 H243624 0.281 4.382 21.075 1.0393 0.5739 -0.2913 +44521TIP3 OH243625 2.788 0.594 0.505 -0.3398 0.3554 -0.7140 +44521TIP3 H143626 2.813 0.636 0.423 0.7118 0.3849 -0.3992 +44521TIP3 H243627 2.706 0.636 0.529 0.0739 1.3883 -1.0240 +44522TIP3 OH243628 9.085 4.186 1.689 -0.2866 -0.0626 0.0060 +44522TIP3 H143629 9.158 4.246 1.671 -0.3128 0.0935 0.4072 +44522TIP3 H243630 9.079 4.132 1.610 -0.2512 0.4508 -0.3556 +44523TIP3 OH243631 9.706 0.419 20.577 0.2773 0.5744 -0.2995 +44523TIP3 H143632 9.735 0.464 20.498 -0.0646 0.7771 -0.3138 +44523TIP3 H243633 9.633 0.472 20.609 0.4877 0.5552 0.2177 +44524TIP3 OH243634 10.594 4.510 21.160 0.0317 -0.3789 0.2167 +44524TIP3 H143635 10.687 4.528 21.147 0.0074 -0.6058 -0.2976 +44524TIP3 H243636 10.558 4.507 21.071 -0.6003 0.3863 0.4346 +44525TIP3 OH243637 0.051 3.903 0.097 0.1759 0.3350 0.2925 +44525TIP3 H143638 -0.010 3.939 0.033 -0.5279 -0.4832 0.4798 +44525TIP3 H243639 0.049 3.808 0.081 1.6022 0.3190 0.1371 +44526TIP3 OH243640 9.392 10.344 2.002 0.1419 0.0432 -0.3583 +44526TIP3 H143641 9.400 10.295 2.083 -0.8179 0.6828 0.1371 +44526TIP3 H243642 9.342 10.287 1.944 2.0917 -1.0521 -1.0670 +44527TIP3 OH243643 1.500 3.541 18.993 0.0394 -0.9752 -0.2485 +44527TIP3 H143644 1.427 3.512 18.938 0.3851 -3.3350 0.4192 +44527TIP3 H243645 1.552 3.462 19.007 1.3868 0.1202 1.3254 +44528TIP3 OH243646 11.387 1.154 21.604 0.3296 0.3939 -0.1000 +44528TIP3 H143647 11.455 1.140 21.539 0.3198 0.1873 -0.0664 +44528TIP3 H243648 11.434 1.157 21.688 0.1560 -1.2860 0.0945 +44529TIP3 OH243649 9.072 5.257 20.663 0.1909 0.0903 0.1648 +44529TIP3 H143650 9.083 5.265 20.758 0.8722 0.9086 0.0320 +44529TIP3 H243651 9.106 5.340 20.628 -2.2346 0.8135 -0.6541 +44530TIP3 OH243652 7.198 10.917 0.334 0.2863 -0.2100 -0.4701 +44530TIP3 H143653 7.107 10.937 0.313 0.5129 -1.0026 -2.4417 +44530TIP3 H243654 7.195 10.827 0.367 0.3333 -0.1901 -0.4133 +44531TIP3 OH243655 0.695 3.068 22.200 0.4681 0.6212 -0.8768 +44531TIP3 H143656 0.765 3.003 22.192 -1.4861 -1.5184 -2.0744 +44531TIP3 H243657 0.672 3.090 22.110 0.2291 2.0200 -0.4925 +44532TIP3 OH243658 0.804 10.938 21.965 -0.2424 -0.0382 -0.1294 +44532TIP3 H143659 0.798 11.013 22.023 -0.9208 0.0119 -0.2654 +44532TIP3 H243660 0.855 10.874 22.015 -1.0992 -0.1208 0.6616 +44533TIP3 OH243661 0.273 6.906 0.946 -0.2658 -0.2799 0.5008 +44533TIP3 H143662 0.273 6.999 0.967 -0.8014 0.5052 -2.4965 +44533TIP3 H243663 0.346 6.870 0.996 2.0098 2.4021 -0.5881 +44534TIP3 OH243664 10.646 5.467 20.992 0.1403 0.2578 0.3934 +44534TIP3 H143665 10.589 5.392 20.982 2.2486 -1.3307 -0.4628 +44534TIP3 H243666 10.655 5.478 21.087 -0.5713 -0.2363 0.5244 +44535TIP3 OH243667 9.631 10.436 0.223 -0.7654 0.0724 0.2022 +44535TIP3 H143668 9.596 10.347 0.217 -1.4459 0.3245 0.3246 +44535TIP3 H243669 9.669 10.441 0.310 -0.1753 -0.2929 -0.0309 +44536TIP3 OH243670 10.445 2.738 1.213 -0.2638 0.3281 -0.0299 +44536TIP3 H143671 10.370 2.679 1.210 0.1389 -0.1729 -0.8581 +44536TIP3 H243672 10.480 2.728 1.301 0.3179 -1.3771 -0.4107 +44537TIP3 OH243673 7.593 1.201 0.726 0.1074 0.3845 -0.4516 +44537TIP3 H143674 7.576 1.272 0.665 1.0595 1.4656 0.4903 +44537TIP3 H243675 7.509 1.185 0.770 -0.1610 0.7939 -0.8113 +44538TIP3 OH243676 0.500 9.374 0.482 -0.3006 0.8288 0.0145 +44538TIP3 H143677 0.458 9.441 0.427 -0.4851 -0.9564 -2.1687 +44538TIP3 H243678 0.582 9.354 0.437 0.0324 0.0047 0.9534 +44539TIP3 OH243679 2.486 3.054 0.876 0.0764 0.1996 -0.8615 +44539TIP3 H143680 2.427 3.128 0.892 0.5510 0.7320 -1.4851 +44539TIP3 H243681 2.564 3.094 0.836 0.9856 -0.4438 0.2178 +44540TIP3 OH243682 4.300 4.683 21.376 -0.8026 0.4079 0.3781 +44540TIP3 H143683 4.213 4.684 21.336 -0.8658 -3.4532 0.0465 +44540TIP3 H243684 4.283 4.665 21.469 -0.3560 0.4363 0.4688 +44541TIP3 OH243685 1.325 6.677 19.055 -0.1197 0.0100 0.1154 +44541TIP3 H143686 1.330 6.582 19.064 -0.4453 -0.1003 -0.7884 +44541TIP3 H243687 1.380 6.697 18.980 -0.7636 0.4358 -0.2566 +44542TIP3 OH243688 10.965 8.664 19.191 -0.3641 0.1925 -0.2307 +44542TIP3 H143689 11.059 8.658 19.176 -0.4813 -0.8252 -0.6160 +44542TIP3 H243690 10.953 8.636 19.282 -0.3250 0.1000 -0.2547 +44543TIP3 OH243691 11.478 10.915 21.321 0.0684 -0.0942 -0.7061 +44543TIP3 H143692 11.486 11.011 21.319 1.1467 -0.1616 -0.3982 +44543TIP3 H243693 11.509 10.887 21.234 -0.0768 -0.1715 -0.7331 +44544TIP3 OH243694 8.458 3.765 3.217 -0.5045 0.4638 -0.5173 +44544TIP3 H143695 8.433 3.791 3.305 -2.0237 -0.2600 -0.6924 +44544TIP3 H243696 8.387 3.706 3.188 0.1842 0.3180 -2.0346 +44545TIP3 OH243697 1.805 4.241 3.355 -0.2778 0.3248 -0.2691 +44545TIP3 H143698 1.721 4.279 3.377 -0.0336 0.8014 -0.1514 +44545TIP3 H243699 1.856 4.313 3.318 0.2588 0.1715 0.1489 +44546TIP3 OH243700 3.033 0.372 20.367 0.0110 -0.0226 0.3653 +44546TIP3 H143701 2.954 0.320 20.353 -0.6651 0.7771 1.0358 +44546TIP3 H243702 3.052 0.363 20.461 0.3470 0.2797 0.3306 +44547TIP3 OH243703 11.278 2.657 20.741 0.3107 -0.2756 0.6705 +44547TIP3 H143704 11.351 2.610 20.781 0.2865 0.2359 1.3222 +44547TIP3 H243705 11.253 2.723 20.805 -3.4634 -3.0147 2.3186 +44548TIP3 OH243706 7.980 3.428 18.797 0.0362 0.4368 0.1652 +44548TIP3 H143707 8.029 3.432 18.715 1.6362 0.6832 1.0897 +44548TIP3 H243708 7.975 3.335 18.818 -0.4109 0.3707 -0.2077 +44549TIP3 OH243709 11.032 7.069 22.177 0.4131 0.4955 -0.2287 +44549TIP3 H143710 11.091 7.130 22.221 0.4256 0.7627 -0.6073 +44549TIP3 H243711 10.974 7.125 22.126 -0.3074 0.2499 0.3021 +44550TIP3 OH243712 11.218 1.806 1.474 0.2825 -0.2653 0.0958 +44550TIP3 H143713 11.237 1.791 1.381 -0.7897 0.1860 -0.2219 +44550TIP3 H243714 11.285 1.757 1.521 2.2690 1.3532 -0.8910 +44551TIP3 OH243715 7.443 9.218 3.186 0.2932 0.0668 -0.1338 +44551TIP3 H143716 7.413 9.163 3.114 -1.9821 0.5291 0.3876 +44551TIP3 H243717 7.402 9.303 3.171 1.2015 0.7076 0.7743 +44552TIP3 OH243718 5.715 0.783 0.495 0.6307 -0.1057 -0.2980 +44552TIP3 H143719 5.650 0.731 0.448 0.0941 0.6458 -0.4096 +44552TIP3 H243720 5.710 0.753 0.585 -1.1790 1.1841 0.0726 +44553TIP3 OH243721 10.160 0.023 21.817 -0.0147 0.2568 -0.0672 +44553TIP3 H143722 10.234 0.070 21.855 0.9409 -1.2746 0.0297 +44553TIP3 H243723 10.174 0.030 21.722 -0.0934 0.4884 -0.0644 +44554TIP3 OH243724 7.665 9.469 20.940 -0.3352 0.0328 -0.4531 +44554TIP3 H143725 7.755 9.440 20.956 -0.6449 -0.1964 1.0528 +44554TIP3 H243726 7.657 9.550 20.990 -1.5579 -1.0386 1.1906 +44555TIP3 OH243727 8.653 5.233 22.262 0.2186 0.0052 0.6543 +44555TIP3 H143728 8.566 5.272 22.262 -0.1711 -0.8222 -0.3580 +44555TIP3 H243729 8.648 5.161 22.326 0.6072 0.8567 1.6780 +44556TIP3 OH243730 8.209 5.535 0.618 0.4203 0.5493 0.6657 +44556TIP3 H143731 8.128 5.509 0.576 0.7990 1.0615 -0.4077 +44556TIP3 H243732 8.181 5.591 0.690 -0.1666 1.0317 0.0729 +44557TIP3 OH243733 6.584 3.096 20.845 0.4469 0.5914 -0.1016 +44557TIP3 H143734 6.670 3.133 20.863 0.6680 -0.5442 1.2730 +44557TIP3 H243735 6.529 3.172 20.825 1.5104 1.4145 0.0306 +44558TIP3 OH243736 4.250 4.152 20.686 -0.0474 0.3802 -0.4481 +44558TIP3 H143737 4.225 4.064 20.713 -1.6955 1.2161 0.9889 +44558TIP3 H243738 4.326 4.174 20.740 1.4799 -0.7584 -2.0574 +44559TIP3 OH243739 5.742 6.031 1.697 -0.1412 -0.0907 0.4048 +44559TIP3 H143740 5.688 6.046 1.620 0.7223 -0.3292 -0.2672 +44559TIP3 H243741 5.689 5.976 1.754 -1.2574 1.0548 0.5314 +44560TIP3 OH243742 8.646 8.844 2.269 0.3227 -0.2043 -0.4199 +44560TIP3 H143743 8.699 8.797 2.333 -0.8381 -0.8130 0.1146 +44560TIP3 H243744 8.679 8.814 2.184 0.2300 -1.2575 -0.0876 +44561TIP3 OH243745 7.185 0.425 19.009 0.6262 -0.3156 -0.9982 +44561TIP3 H143746 7.115 0.430 19.073 1.7854 0.3625 0.2592 +44561TIP3 H243747 7.146 0.459 18.928 0.0705 2.1070 0.2013 +44562TIP3 OH243748 5.137 4.344 19.586 0.0091 -0.1533 0.1204 +44562TIP3 H143749 5.145 4.287 19.662 0.2261 -0.4910 -0.1490 +44562TIP3 H243750 5.226 4.352 19.552 -0.0958 -0.0725 -0.1431 +44563TIP3 OH243751 1.580 2.389 1.715 -0.1978 -0.3621 -0.1020 +44563TIP3 H143752 1.562 2.375 1.808 -0.6596 0.4203 -0.0653 +44563TIP3 H243753 1.513 2.336 1.671 -0.9932 0.5136 0.0264 +44564TIP3 OH243754 1.187 10.387 22.156 -0.1375 0.2820 -0.2062 +44564TIP3 H143755 1.163 10.479 22.158 -0.4722 0.2030 -0.5717 +44564TIP3 H243756 1.149 10.350 22.236 -1.3135 0.1415 -0.8076 +44565TIP3 OH243757 0.260 0.878 19.065 0.7467 0.4536 -0.2901 +44565TIP3 H143758 0.307 0.796 19.055 -0.4102 -0.1920 -0.6248 +44565TIP3 H243759 0.191 0.875 18.999 -1.4267 0.1561 1.8463 +44566TIP3 OH243760 2.828 11.271 22.484 0.4216 -0.4039 -0.1730 +44566TIP3 H143761 2.770 11.276 22.560 2.0163 -0.2783 1.0881 +44566TIP3 H243762 2.885 11.348 22.493 3.5539 -2.6608 1.0489 +44567TIP3 OH243763 1.531 1.744 20.206 0.0918 -0.2180 -0.1498 +44567TIP3 H143764 1.471 1.763 20.134 -1.2734 -0.7854 0.7854 +44567TIP3 H243765 1.565 1.657 20.186 -0.0705 -0.2596 -0.2500 +44568TIP3 OH243766 1.151 5.554 20.413 0.2733 0.3831 0.4941 +44568TIP3 H143767 1.177 5.540 20.322 1.8705 1.1712 0.7954 +44568TIP3 H243768 1.160 5.469 20.454 -0.9198 -0.0864 -0.1696 +44569TIP3 OH243769 4.213 0.033 21.417 -0.4013 0.1885 -0.1045 +44569TIP3 H143770 4.181 -0.057 21.427 1.6272 -0.3934 2.0626 +44569TIP3 H243771 4.274 0.028 21.344 -2.3032 0.4969 -1.8068 +44570TIP3 OH243772 9.459 6.469 21.151 -0.2883 -0.1747 0.0841 +44570TIP3 H143773 9.550 6.470 21.123 0.0260 0.9186 1.1016 +44570TIP3 H243774 9.461 6.495 21.243 -1.5235 -1.3336 0.4745 +44571TIP3 OH243775 7.536 5.162 19.595 -0.6239 -0.4694 0.4199 +44571TIP3 H143776 7.559 5.142 19.504 -0.2111 -0.2849 0.4841 +44571TIP3 H243777 7.562 5.084 19.643 0.4764 -0.0168 0.5852 +44572TIP3 OH243778 3.222 5.530 2.683 0.1241 0.3773 0.4838 +44572TIP3 H143779 3.190 5.470 2.750 -2.5088 -0.4056 -1.3372 +44572TIP3 H243780 3.309 5.497 2.661 -0.1781 -1.1353 1.4227 +44573TIP3 OH243781 2.180 3.091 22.055 -0.0893 -0.8858 0.4340 +44573TIP3 H143782 2.195 3.062 22.146 -0.9563 0.8366 1.1644 +44573TIP3 H243783 2.254 3.054 22.007 1.3977 -0.3747 2.1822 +44574TIP3 OH243784 6.016 1.169 20.263 -0.4356 -0.1794 0.2494 +44574TIP3 H143785 6.000 1.195 20.173 -3.0922 -0.1461 0.6507 +44574TIP3 H243786 6.089 1.107 20.258 -0.9885 -0.7312 -2.0074 +44575TIP3 OH243787 8.315 0.894 2.619 -0.0237 -0.0459 -0.1287 +44575TIP3 H143788 8.295 0.906 2.526 0.3790 -0.9928 -0.3543 +44575TIP3 H243789 8.251 0.949 2.664 -0.0075 0.6917 -0.9732 +44576TIP3 OH243790 4.239 9.376 19.776 0.3932 0.0922 -0.6480 +44576TIP3 H143791 4.307 9.382 19.842 0.0623 -1.6203 -0.1017 +44576TIP3 H243792 4.157 9.369 19.825 0.0864 -0.5619 -1.2225 +44577TIP3 OH243793 6.501 11.326 0.163 -0.5090 0.2628 -0.6271 +44577TIP3 H143794 6.552 11.385 0.218 -1.1847 -0.1141 0.4309 +44577TIP3 H243795 6.409 11.349 0.181 -0.7505 0.0334 -1.4943 +44578TIP3 OH243796 10.006 3.887 1.562 0.1708 -0.0214 0.1357 +44578TIP3 H143797 10.097 3.857 1.565 0.1990 0.1092 1.0863 +44578TIP3 H243798 9.999 3.948 1.636 -0.8962 -0.6134 0.5405 +44579TIP3 OH243799 0.851 0.715 0.945 0.1680 0.2387 -0.2091 +44579TIP3 H143800 0.937 0.695 0.907 0.0504 0.5731 -0.6720 +44579TIP3 H243801 0.789 0.690 0.876 -0.0684 0.5944 -0.1248 +44580TIP3 OH243802 10.385 9.814 2.875 0.6507 0.2573 0.4687 +44580TIP3 H143803 10.444 9.889 2.863 -0.4801 0.9492 -1.2119 +44580TIP3 H243804 10.419 9.747 2.815 0.2212 0.3698 0.0881 +44581TIP3 OH243805 9.806 4.738 21.049 0.1369 0.2181 -0.2733 +44581TIP3 H143806 9.738 4.804 21.036 -0.2746 -0.5391 -2.3421 +44581TIP3 H243807 9.760 4.662 21.085 -0.6994 -1.0859 -3.6820 +44582TIP3 OH243808 3.656 8.169 20.780 0.0723 0.3730 -0.2809 +44582TIP3 H143809 3.629 8.078 20.790 1.4051 -0.0267 -0.1001 +44582TIP3 H243810 3.703 8.171 20.696 -0.4538 1.0298 -0.5746 +44583TIP3 OH243811 10.500 7.430 18.384 -0.6329 0.0227 -0.0469 +44583TIP3 H143812 10.507 7.351 18.437 -0.3878 0.4901 0.6280 +44583TIP3 H243813 10.409 7.458 18.394 0.1040 1.8221 2.6721 +44584TIP3 OH243814 2.366 11.338 19.050 0.3319 0.3685 -0.1002 +44584TIP3 H143815 2.279 11.366 19.023 0.4783 1.0621 0.1355 +44584TIP3 H243816 2.363 11.243 19.045 -0.4985 0.3804 0.1099 +44585TIP3 OH243817 0.175 8.129 20.852 -0.4915 0.8826 0.3604 +44585TIP3 H143818 0.150 8.150 20.942 -2.6190 2.6210 -0.5462 +44585TIP3 H243819 0.094 8.137 20.802 0.5953 -0.2280 -1.7043 +44586TIP3 OH243820 4.822 5.166 2.148 0.1506 -0.2446 -0.0059 +44586TIP3 H143821 4.882 5.155 2.074 -0.7249 0.2661 -0.8201 +44586TIP3 H243822 4.740 5.196 2.108 -0.5477 -0.5995 1.1114 +44587TIP3 OH243823 5.355 5.010 1.114 0.2730 -0.5661 0.0612 +44587TIP3 H143824 5.381 4.941 1.174 0.2569 -0.7039 -0.0875 +44587TIP3 H243825 5.415 5.002 1.040 -0.5563 -1.2778 -0.5625 +44588TIP3 OH243826 1.684 1.836 3.876 -0.0543 0.2911 -0.2976 +44588TIP3 H143827 1.679 1.752 3.831 -1.2458 0.9166 -1.4241 +44588TIP3 H243828 1.693 1.814 3.969 2.2787 -1.0417 -0.7737 +44589TIP3 OH243829 6.249 9.867 20.054 0.1043 -0.4978 0.2252 +44589TIP3 H143830 6.194 9.931 20.009 -0.1147 -0.7242 0.1627 +44589TIP3 H243831 6.206 9.854 20.139 -2.0913 -3.3492 -1.1269 +44590TIP3 OH243832 6.810 8.041 20.197 0.0918 -0.4856 0.4298 +44590TIP3 H143833 6.754 7.980 20.245 0.5934 -0.8055 0.6189 +44590TIP3 H243834 6.896 8.030 20.237 0.7888 -1.5847 -1.3043 +44591TIP3 OH243835 4.756 9.772 0.347 -0.3209 0.0017 -0.1933 +44591TIP3 H143836 4.812 9.782 0.270 -0.2891 -0.9983 -0.3026 +44591TIP3 H243837 4.681 9.829 0.330 0.1743 0.5761 -0.4945 +44592TIP3 OH243838 1.634 3.570 2.726 -0.6871 -0.7926 -0.1063 +44592TIP3 H143839 1.577 3.582 2.650 -2.5542 -2.2403 0.9664 +44592TIP3 H243840 1.603 3.489 2.767 1.0699 -0.7235 1.5099 +44593TIP3 OH243841 4.034 3.166 22.210 0.2309 0.0568 0.3776 +44593TIP3 H143842 4.011 3.073 22.216 1.5899 -0.3532 -0.2565 +44593TIP3 H243843 4.104 3.169 22.145 0.0437 1.5699 0.2046 +44594TIP3 OH243844 9.061 3.635 22.275 0.1929 0.2859 -0.3537 +44594TIP3 H143845 9.128 3.648 22.209 0.7247 1.0143 0.3062 +44594TIP3 H243846 9.060 3.541 22.291 -1.0734 -0.1362 -2.5396 +44595TIP3 OH243847 7.125 6.927 20.569 0.2918 -0.4371 0.3529 +44595TIP3 H143848 7.033 6.904 20.560 0.2855 -0.1768 -0.2781 +44595TIP3 H243849 7.157 6.873 20.641 -0.7453 0.6287 1.6548 +44596TIP3 OH243850 3.934 3.707 21.233 0.1636 0.3986 -0.8734 +44596TIP3 H143851 3.899 3.650 21.302 1.2089 -0.1443 -0.7612 +44596TIP3 H243852 3.857 3.739 21.187 -0.5579 0.6394 0.4392 +44597TIP3 OH243853 4.067 0.726 2.622 0.5682 -0.2400 -0.3425 +44597TIP3 H143854 4.056 0.736 2.716 2.1036 -1.4643 0.0082 +44597TIP3 H243855 4.079 0.631 2.609 -1.1849 -0.3196 -1.9728 +44598TIP3 OH243856 8.109 10.663 3.106 -0.2324 -0.0273 0.3215 +44598TIP3 H143857 8.185 10.720 3.107 1.1175 -1.7496 0.2559 +44598TIP3 H243858 8.075 10.667 3.195 -0.8742 1.7230 0.0396 +44599TIP3 OH243859 2.311 1.922 18.717 0.3144 0.0795 -0.0427 +44599TIP3 H143860 2.349 1.925 18.629 0.0508 -0.6602 -0.1859 +44599TIP3 H243861 2.227 1.967 18.709 0.7603 0.9489 0.0778 +44600TIP3 OH243862 7.593 2.387 19.863 0.5457 -0.1677 -0.3163 +44600TIP3 H143863 7.628 2.319 19.920 1.1510 0.4936 0.1242 +44600TIP3 H243864 7.593 2.466 19.917 0.4132 0.3046 -0.9939 +44601TIP3 OH243865 3.058 6.634 21.123 -0.4023 0.1336 -0.1661 +44601TIP3 H143866 3.094 6.718 21.092 -0.7251 -0.0137 -0.9445 +44601TIP3 H243867 2.970 6.656 21.154 -1.3676 -0.2801 -2.4461 +44602TIP3 OH243868 0.951 5.814 19.189 0.7668 0.8766 0.5052 +44602TIP3 H143869 0.872 5.862 19.167 1.9342 2.1359 -1.1755 +44602TIP3 H243870 0.966 5.757 19.113 -0.3029 -1.9031 2.2240 +44603TIP3 OH243871 10.915 3.325 21.398 -0.1040 -0.3920 -0.4324 +44603TIP3 H143872 10.847 3.372 21.445 1.1213 0.5433 0.4931 +44603TIP3 H243873 10.869 3.258 21.348 -1.5086 -1.3843 2.0075 +44604TIP3 OH243874 8.115 7.918 1.737 0.1318 0.8403 -0.7040 +44604TIP3 H143875 8.171 7.866 1.679 0.9934 0.4250 0.4603 +44604TIP3 H243876 8.029 7.877 1.729 0.7520 -0.7347 0.0680 +44605TIP3 OH243877 2.430 6.351 19.837 0.1159 -0.2545 0.0666 +44605TIP3 H143878 2.345 6.387 19.865 -0.3241 -2.2544 1.5509 +44605TIP3 H243879 2.408 6.293 19.764 0.5861 1.0576 -1.1610 +44606TIP3 OH243880 11.132 9.459 18.742 -0.5275 -0.4257 -0.7720 +44606TIP3 H143881 11.137 9.472 18.647 1.5049 0.8093 -0.5595 +44606TIP3 H243882 11.040 9.439 18.759 -0.7050 -2.0183 -3.1439 +44607TIP3 OH243883 7.693 8.752 19.084 -0.4321 0.2540 -0.2700 +44607TIP3 H143884 7.675 8.789 18.998 -1.1902 0.9547 0.1668 +44607TIP3 H243885 7.788 8.754 19.092 -0.4167 1.4011 -0.5772 +44608TIP3 OH243886 5.668 7.002 19.673 0.1946 0.0724 -0.2232 +44608TIP3 H143887 5.637 6.912 19.665 -0.3269 0.3677 -1.7866 +44608TIP3 H243888 5.760 6.999 19.649 0.4111 -0.1616 0.5852 +44609TIP3 OH243889 10.410 10.646 22.470 0.3706 0.1677 0.2464 +44609TIP3 H143890 10.479 10.712 22.470 2.0747 -1.3274 -3.1377 +44609TIP3 H243891 10.370 10.653 22.383 -0.4540 -2.1350 0.3711 +44610TIP3 OH243892 6.297 5.040 2.066 0.1083 1.1195 -0.2364 +44610TIP3 H143893 6.329 5.079 2.147 -0.2437 0.3923 0.2580 +44610TIP3 H243894 6.238 5.106 2.030 -0.3044 1.1533 0.4788 +44611TIP3 OH243895 2.020 9.237 19.041 0.1043 -0.2068 0.2915 +44611TIP3 H143896 2.029 9.302 18.972 0.3246 -0.5176 0.0272 +44611TIP3 H243897 1.943 9.265 19.091 1.1495 1.2013 1.1861 +44612TIP3 OH243898 4.517 4.311 20.125 1.3118 -0.3038 -0.0358 +44612TIP3 H143899 4.509 4.339 20.034 -0.5231 1.4670 0.5928 +44612TIP3 H243900 4.593 4.358 20.159 -0.0844 1.9298 0.2317 +44613TIP3 OH243901 1.067 1.562 21.654 -0.9187 0.3920 -0.0736 +44613TIP3 H143902 1.097 1.617 21.727 0.3903 -1.2208 0.6738 +44613TIP3 H243903 0.995 1.611 21.615 0.8124 3.1264 -0.0974 +44614TIP3 OH243904 0.100 9.669 22.152 0.4571 0.1190 0.2432 +44614TIP3 H143905 0.069 9.740 22.096 2.2208 -0.0268 -0.9789 +44614TIP3 H243906 0.183 9.641 22.113 0.7413 -1.3604 1.7771 +44615TIP3 OH243907 5.563 5.053 21.082 -0.7797 -0.1292 0.3050 +44615TIP3 H143908 5.616 5.099 21.016 0.3344 -1.3893 0.2602 +44615TIP3 H243909 5.544 5.119 21.148 -0.5397 0.7645 -0.4967 +44616TIP3 OH243910 1.285 6.394 21.787 -0.3709 0.1511 0.0756 +44616TIP3 H143911 1.238 6.437 21.716 1.1781 0.7266 -0.6523 +44616TIP3 H243912 1.260 6.443 21.866 -2.0185 -0.4230 -0.0422 +44617TIP3 OH243913 6.066 8.684 2.406 -0.0599 -0.8971 -0.1436 +44617TIP3 H143914 6.052 8.766 2.453 1.4189 -0.1381 -0.9358 +44617TIP3 H243915 6.160 8.668 2.413 -0.4965 -3.3817 1.2821 +44618TIP3 OH243916 5.561 5.548 20.535 0.3141 0.3032 0.0276 +44618TIP3 H143917 5.651 5.517 20.545 -0.0376 -0.2967 1.4178 +44618TIP3 H243918 5.520 5.531 20.619 -1.5744 -0.9266 -1.0772 +44619TIP3 OH243919 6.527 5.659 2.601 0.2213 0.0401 -0.0175 +44619TIP3 H143920 6.515 5.729 2.537 -1.2640 0.4128 0.6212 +44619TIP3 H243921 6.601 5.609 2.568 -1.2766 -0.5808 -2.8081 +44620TIP3 OH243922 6.880 8.398 3.866 -0.5496 0.3946 0.0795 +44620TIP3 H143923 6.875 8.303 3.851 2.0496 -0.2309 2.2263 +44620TIP3 H243924 6.851 8.437 3.784 -2.3738 -2.2208 -0.6604 +44621TIP3 OH243925 3.191 9.693 21.739 -0.1311 -0.0548 -0.3394 +44621TIP3 H143926 3.110 9.672 21.692 -1.0541 0.7991 0.8246 +44621TIP3 H243927 3.185 9.643 21.820 -1.3504 2.9004 1.5125 +44622TIP3 OH243928 1.302 2.624 18.271 0.2333 0.2762 -0.0322 +44622TIP3 H143929 1.213 2.608 18.302 -0.6764 1.3466 -1.9570 +44622TIP3 H243930 1.350 2.545 18.296 -2.0444 -1.8393 -1.7743 +44623TIP3 OH243931 11.471 6.072 21.092 -0.3428 0.5444 0.0451 +44623TIP3 H143932 11.428 6.055 21.176 0.9112 -0.3640 0.5461 +44623TIP3 H243933 11.496 5.985 21.061 -0.6512 0.8861 -1.2154 +44624TIP3 OH243934 11.257 5.362 22.128 -1.0106 -0.0456 -0.6145 +44624TIP3 H143935 11.213 5.346 22.045 2.1679 2.5000 -3.1040 +44624TIP3 H243936 11.264 5.458 22.133 0.3973 -0.1877 1.7141 +44625TIP3 OH243937 1.784 3.176 21.098 0.0660 -0.4631 -0.1085 +44625TIP3 H143938 1.782 3.081 21.088 -0.4553 -0.5043 0.3587 +44625TIP3 H243939 1.756 3.209 21.013 -0.4474 -0.7419 -0.0521 +44626TIP3 OH243940 0.777 2.824 20.019 -0.0831 0.2847 0.5428 +44626TIP3 H143941 0.826 2.770 19.957 -1.1705 0.8809 -0.8893 +44626TIP3 H243942 0.844 2.862 20.076 0.9552 -0.2582 -0.2875 +44627TIP3 OH243943 1.017 3.925 20.365 -0.0833 -0.1987 -0.0331 +44627TIP3 H143944 0.929 3.888 20.353 -0.1517 0.0654 -0.3579 +44627TIP3 H243945 1.057 3.870 20.432 -0.4241 -0.4494 -0.0332 +44628TIP3 OH243946 3.385 7.259 0.452 -0.0493 0.6360 0.2287 +44628TIP3 H143947 3.337 7.318 0.394 0.1687 -0.1892 -0.8258 +44628TIP3 H243948 3.430 7.317 0.513 -1.5348 1.4669 0.5836 +44629TIP3 OH243949 4.782 11.376 2.520 0.0283 -0.1687 0.1676 +44629TIP3 H143950 4.790 11.447 2.584 0.5701 -0.4339 0.4029 +44629TIP3 H243951 4.855 11.391 2.459 1.7309 -1.9126 1.6220 +44630TIP3 OH243952 11.439 8.182 22.221 0.1334 -0.1470 0.0424 +44630TIP3 H143953 11.453 8.167 22.315 1.3642 -1.9606 -0.3701 +44630TIP3 H243954 11.484 8.109 22.179 -0.6845 0.4544 -1.9634 +44631TIP3 OH243955 10.827 8.145 2.223 -0.4224 0.3387 0.0546 +44631TIP3 H143956 10.732 8.141 2.214 -0.4927 -0.5765 1.0479 +44631TIP3 H243957 10.854 8.054 2.233 0.4793 0.6447 0.4800 +44632TIP3 OH243958 1.547 2.827 19.163 0.1594 0.2843 0.2566 +44632TIP3 H143959 1.533 2.895 19.230 -0.0103 0.4782 0.0270 +44632TIP3 H243960 1.486 2.757 19.187 -0.0343 0.4317 0.2013 +44633TIP3 OH243961 6.663 6.147 19.145 0.2920 -0.3858 -0.2195 +44633TIP3 H143962 6.742 6.094 19.137 0.6848 0.2279 -0.5159 +44633TIP3 H243963 6.632 6.132 19.234 -0.5373 -2.3688 -0.7998 +44634TIP3 OH243964 7.862 4.125 20.388 -0.3089 -0.1338 0.4580 +44634TIP3 H143965 7.778 4.082 20.372 0.2659 -1.2303 0.2879 +44634TIP3 H243966 7.842 4.196 20.449 -1.5802 0.4803 -0.6247 +44635TIP3 OH243967 6.156 5.442 4.187 0.2240 0.0083 -0.6180 +44635TIP3 H143968 6.094 5.468 4.118 0.6112 -0.8642 -1.3103 +44635TIP3 H243969 6.137 5.502 4.259 -2.5149 -1.1835 -0.2067 +44636TIP3 OH243970 7.517 2.576 2.209 0.6174 -0.4015 0.1975 +44636TIP3 H143971 7.554 2.648 2.261 -0.1403 -0.1166 0.3484 +44636TIP3 H243972 7.514 2.610 2.120 0.9137 -0.5051 0.1454 +44637TIP3 OH243973 1.985 0.265 1.111 0.2497 0.2390 0.3615 +44637TIP3 H143974 2.067 0.299 1.076 1.0792 -0.8283 1.1875 +44637TIP3 H243975 1.929 0.254 1.034 2.0732 -2.2185 -0.7760 +44638TIP3 OH243976 9.318 4.865 20.674 -0.2656 -0.3884 -0.0502 +44638TIP3 H143977 9.325 4.929 20.745 0.7807 0.7036 -1.0765 +44638TIP3 H243978 9.306 4.919 20.595 0.6726 -1.4475 -0.9490 +44639TIP3 OH243979 4.674 10.539 18.715 0.2978 0.2965 0.3215 +44639TIP3 H143980 4.579 10.549 18.716 0.0371 -1.3685 -1.2233 +44639TIP3 H243981 4.708 10.628 18.720 -1.3614 0.9841 -0.0106 +44640TIP3 OH243982 2.174 9.780 0.768 0.2598 -0.4998 0.0433 +44640TIP3 H143983 2.141 9.802 0.681 -1.4911 1.1601 1.0356 +44640TIP3 H243984 2.203 9.689 0.761 1.4916 -0.0050 -2.5924 +44641TIP3 OH243985 3.775 7.186 0.254 0.0313 0.1550 -0.0275 +44641TIP3 H143986 3.789 7.095 0.282 -1.3383 -0.3420 -0.8955 +44641TIP3 H243987 3.858 7.211 0.212 0.6522 -0.4528 0.7973 +44642TIP3 OH243988 7.181 2.330 21.609 0.1757 0.2004 0.1446 +44642TIP3 H143989 7.225 2.397 21.557 -0.5024 0.6891 0.1854 +44642TIP3 H243990 7.232 2.325 21.690 0.1739 0.7479 0.1833 +44643TIP3 OH243991 3.703 3.836 19.555 0.5436 -0.3381 0.2315 +44643TIP3 H143992 3.798 3.836 19.546 0.6623 0.9807 1.1688 +44643TIP3 H243993 3.686 3.892 19.631 -0.8752 -2.0871 1.2975 +44644TIP3 OH243994 6.716 6.378 3.697 -0.0567 -0.4854 -0.4143 +44644TIP3 H143995 6.633 6.372 3.743 0.5085 1.1743 0.9047 +44644TIP3 H243996 6.721 6.469 3.667 1.7931 -0.2107 0.5693 +44645TIP3 OH243997 8.668 9.685 2.336 0.0406 0.1441 -0.0587 +44645TIP3 H143998 8.737 9.727 2.284 -1.5970 2.1007 -0.8039 +44645TIP3 H243999 8.623 9.627 2.274 0.7268 -0.8168 0.3214 +44646TIP3 OH244000 8.822 8.195 21.036 -0.1297 0.0808 0.7385 +44646TIP3 H144001 8.861 8.235 20.958 -0.1841 0.9397 1.1430 +44646TIP3 H244002 8.879 8.121 21.056 0.5717 0.5692 0.5773 +44647TIP3 OH244003 4.275 6.313 20.811 -0.0288 0.7573 -0.3053 +44647TIP3 H144004 4.218 6.255 20.761 -2.2215 1.5706 1.1278 +44647TIP3 H244005 4.291 6.267 20.893 2.3606 0.0754 -1.0592 +44648TIP3 OH244006 8.149 6.023 19.549 0.1996 -0.0317 0.1168 +44648TIP3 H144007 8.215 6.001 19.483 -0.7085 -0.1023 -0.7901 +44648TIP3 H244008 8.138 6.118 19.541 -0.7888 -0.1986 -0.7022 +44649TIP3 OH244009 2.930 1.557 1.865 0.6801 -0.6644 0.6259 +44649TIP3 H144010 2.952 1.592 1.778 -0.7129 -0.2919 0.3982 +44649TIP3 H244011 2.970 1.470 1.867 1.4503 -0.3352 -0.0622 +44650TIP3 OH244012 7.172 3.957 2.481 0.3409 0.0308 0.0619 +44650TIP3 H144013 7.129 3.903 2.414 -2.1132 0.3685 1.2387 +44650TIP3 H244014 7.163 3.906 2.562 0.4010 0.9956 0.6908 +44651TIP3 OH244015 2.173 9.870 20.317 0.3461 -0.0709 0.6507 +44651TIP3 H144016 2.177 9.903 20.228 0.2643 0.3288 0.7926 +44651TIP3 H244017 2.265 9.864 20.344 0.3618 3.4572 1.8528 +44652TIP3 OH244018 5.213 10.918 3.166 -0.8290 -0.1089 -0.0743 +44652TIP3 H144019 5.295 10.946 3.124 -0.3737 -0.0829 0.8128 +44652TIP3 H244020 5.145 10.957 3.111 -0.2271 1.1102 -0.0067 +44653TIP3 OH244021 1.141 1.703 20.612 -1.0471 -0.1514 0.1047 +44653TIP3 H144022 1.189 1.711 20.695 -2.4229 1.7860 0.7613 +44653TIP3 H244023 1.204 1.661 20.553 1.3025 1.7246 1.0850 +44654TIP3 OH244024 5.810 9.444 20.333 0.2024 -0.1268 0.0562 +44654TIP3 H144025 5.826 9.425 20.241 1.2391 -1.8466 0.5360 +44654TIP3 H244026 5.897 9.455 20.371 -0.2315 1.0912 0.7535 +44655TIP3 OH244027 9.900 3.705 20.567 -0.5822 -0.5443 -0.0474 +44655TIP3 H144028 9.887 3.692 20.473 0.0335 -2.8134 0.1198 +44655TIP3 H244029 9.884 3.618 20.605 3.0873 -0.7108 1.4589 +44656TIP3 OH244030 6.473 2.172 21.214 -0.0143 0.0655 -0.5171 +44656TIP3 H144031 6.379 2.184 21.230 -0.5062 -1.8089 -1.6804 +44656TIP3 H244032 6.484 2.189 21.120 0.5543 -0.9902 -0.6546 +44657TIP3 OH244033 2.636 0.576 19.114 0.2595 0.6516 -0.1070 +44657TIP3 H144034 2.635 0.505 19.050 -0.0790 0.3068 0.2745 +44657TIP3 H244035 2.626 0.533 19.198 1.3940 1.0423 0.2437 +44658TIP3 OH244036 8.692 4.251 19.263 0.8677 0.0213 1.0451 +44658TIP3 H144037 8.633 4.183 19.231 1.7617 -1.4142 2.3160 +44658TIP3 H244038 8.757 4.260 19.194 0.3810 0.0663 0.5846 +44659TIP3 OH244039 4.064 9.705 20.878 0.4300 0.0518 0.4798 +44659TIP3 H144040 4.112 9.781 20.913 2.1187 -0.1909 -1.1433 +44659TIP3 H244041 4.081 9.708 20.784 1.6124 -3.0186 0.4983 +44660TIP3 OH244042 1.088 10.432 2.113 0.1645 0.0276 0.0756 +44660TIP3 H144043 1.057 10.494 2.180 1.5816 -0.5214 1.2897 +44660TIP3 H244044 1.133 10.364 2.163 -0.4459 -1.4486 -1.3130 +44661TIP3 OH244045 7.841 6.149 20.690 -0.2867 0.1725 0.1298 +44661TIP3 H144046 7.885 6.225 20.652 1.6897 -0.2322 1.5184 +44661TIP3 H244047 7.788 6.185 20.761 1.0356 0.2171 1.1108 +44662TIP3 OH244048 8.805 3.482 1.006 0.1768 -0.3695 0.1419 +44662TIP3 H144049 8.832 3.515 0.920 -1.8182 0.9291 -0.0626 +44662TIP3 H244050 8.846 3.542 1.068 -1.0365 0.7569 -0.0992 +44663TIP3 OH244051 4.822 3.568 3.685 0.1569 1.0530 -0.5995 +44663TIP3 H144052 4.877 3.507 3.636 -2.6174 -0.7865 -1.7392 +44663TIP3 H244053 4.832 3.542 3.776 -0.1881 -0.5092 -0.9693 +44664TIP3 OH244054 1.849 9.448 22.106 0.1465 -0.8868 0.1509 +44664TIP3 H144055 1.789 9.491 22.044 1.2625 1.0069 0.3198 +44664TIP3 H244056 1.811 9.465 22.192 1.5453 1.5406 0.3754 +44665TIP3 OH244057 8.851 3.109 22.199 -0.2793 -0.7550 0.4682 +44665TIP3 H144058 8.860 3.189 22.249 0.4524 0.4115 -1.4093 +44665TIP3 H244059 8.934 3.063 22.211 0.0226 -0.3169 0.0849 +44666TIP3 OH244060 6.048 0.753 21.229 0.1797 -0.2662 0.0674 +44666TIP3 H144061 5.986 0.807 21.278 -0.3985 -0.6865 -0.1777 +44666TIP3 H244062 6.099 0.708 21.295 -1.8405 -2.2707 0.3720 +44667TIP3 OH244063 3.571 8.682 3.249 0.2702 0.0572 0.3828 +44667TIP3 H144064 3.605 8.593 3.251 0.9144 0.1384 -2.4072 +44667TIP3 H244065 3.650 8.737 3.250 0.2313 0.3508 -2.4843 +44668TIP3 OH244066 2.487 5.180 0.821 0.4751 0.2137 0.5923 +44668TIP3 H144067 2.492 5.248 0.755 -0.5677 -0.7353 -0.5142 +44668TIP3 H244068 2.487 5.227 0.904 1.3701 1.4506 -0.0749 +44669TIP3 OH244069 11.274 5.799 3.525 0.3996 -0.4517 0.1912 +44669TIP3 H144070 11.366 5.824 3.534 0.7396 -1.6320 0.1338 +44669TIP3 H244071 11.276 5.709 3.492 -0.7698 0.5185 -2.9032 +44670TIP3 OH244072 2.345 7.149 20.260 0.0026 -0.2660 0.0303 +44670TIP3 H144073 2.426 7.105 20.235 0.8030 0.8541 0.6019 +44670TIP3 H244074 2.356 7.171 20.352 -0.9815 -0.1503 0.1356 +44671TIP3 OH244075 6.852 5.068 20.206 -0.1289 -0.2582 0.2991 +44671TIP3 H144076 6.835 5.031 20.120 1.0208 -0.6753 0.2413 +44671TIP3 H244077 6.859 4.993 20.264 1.7967 -0.1628 0.2522 +44672TIP3 OH244078 10.079 10.632 2.070 -0.6370 -0.0455 0.7360 +44672TIP3 H144079 10.092 10.697 2.001 0.0257 -0.0185 0.8781 +44672TIP3 H244080 10.148 10.651 2.134 -0.4822 -0.8410 0.8138 +44673TIP3 OH244081 0.045 1.954 21.795 -0.2791 -0.2694 0.0552 +44673TIP3 H144082 0.079 2.043 21.797 0.0883 -0.4155 0.3484 +44673TIP3 H244083 0.099 1.905 21.857 -0.6117 -0.6499 0.0543 +44674TIP3 OH244084 2.362 9.646 21.540 -0.3216 -0.7500 0.1214 +44674TIP3 H144085 2.380 9.671 21.450 -2.1184 -0.2394 -0.1325 +44674TIP3 H244086 2.435 9.681 21.590 0.3017 -0.3604 -1.0406 +44675TIP3 OH244087 7.292 7.071 0.508 0.0674 -0.5419 0.3347 +44675TIP3 H144088 7.229 6.999 0.511 -1.5207 0.8041 0.9168 +44675TIP3 H244089 7.343 7.056 0.429 -1.4988 -1.2794 -0.5825 +44676TIP3 OH244090 10.353 5.089 2.821 -0.1420 0.4801 -0.1130 +44676TIP3 H144091 10.280 5.070 2.879 -1.7407 -0.4123 -2.2653 +44676TIP3 H244092 10.401 5.006 2.814 1.3406 1.1417 1.5387 +44677TIP3 OH244093 7.021 8.605 20.943 -0.0139 0.2066 -0.0534 +44677TIP3 H144094 7.032 8.519 20.984 -1.2826 0.6982 1.4025 +44677TIP3 H244095 6.927 8.613 20.928 -0.2149 2.1569 1.7956 +44678TIP3 OH244096 5.722 10.347 0.138 0.3927 -0.9590 -0.5714 +44678TIP3 H144097 5.813 10.319 0.147 -0.3048 -3.0429 0.5193 +44678TIP3 H244098 5.673 10.266 0.125 -1.4962 -0.0251 0.3858 +44679TIP3 OH244099 6.363 7.341 18.898 0.4120 -0.0432 -0.4452 +44679TIP3 H144100 6.438 7.283 18.913 0.1471 -0.3114 -0.1440 +44679TIP3 H244101 6.287 7.286 18.916 0.1747 0.6603 0.8281 +44680TIP3 OH244102 6.789 1.792 20.868 0.3792 -0.2634 -0.2216 +44680TIP3 H144103 6.809 1.755 20.781 0.8535 0.2437 -0.3374 +44680TIP3 H244104 6.755 1.718 20.918 1.2754 -0.8500 -0.4611 +44681TIP3 OH244105 3.501 5.556 20.370 -0.0492 -0.1726 0.3678 +44681TIP3 H144106 3.482 5.588 20.458 0.1610 -3.1307 1.6297 +44681TIP3 H244107 3.576 5.496 20.382 1.8309 1.4275 -2.3346 +44682TIP3 OH244108 0.603 2.688 2.872 0.2780 -0.0122 -0.3328 +44682TIP3 H144109 0.539 2.622 2.848 -0.1267 -0.9475 2.8403 +44682TIP3 H244110 0.551 2.766 2.892 0.3716 0.0234 -0.2240 +44683TIP3 OH244111 4.545 9.553 11.034 -0.1702 0.0172 -0.2165 +44683TIP3 H144112 4.586 9.466 11.033 0.9287 0.5167 -0.1744 +44683TIP3 H244113 4.565 9.588 11.121 -1.7614 -0.1981 0.2670 +44684TIP3 OH244114 3.480 5.464 20.676 -0.0428 -0.2540 0.1382 +44684TIP3 H144115 3.543 5.411 20.726 -1.4209 -1.2504 0.8910 +44684TIP3 H244116 3.472 5.545 20.725 1.4164 0.3309 -0.5363 +44685TIP3 OH244117 8.543 4.254 3.776 -0.0985 0.4629 0.1177 +44685TIP3 H144118 8.618 4.299 3.814 0.9542 -0.4481 -0.7889 +44685TIP3 H244119 8.547 4.275 3.682 -0.6110 -0.1001 -0.0396 +44686TIP3 OH244120 4.079 6.455 2.012 0.2786 0.2512 -0.5712 +44686TIP3 H144121 4.048 6.374 2.053 0.6552 1.2560 1.8728 +44686TIP3 H244122 3.998 6.502 1.990 0.0131 0.6426 1.1097 +44687TIP3 OH244123 8.790 1.606 21.260 -0.3213 -0.3608 0.0707 +44687TIP3 H144124 8.814 1.548 21.332 1.1634 0.8320 0.6074 +44687TIP3 H244125 8.701 1.634 21.280 -0.2610 -0.7692 0.9427 +44688TIP3 OH244126 9.193 3.922 0.508 0.1741 -0.1036 -0.8601 +44688TIP3 H144127 9.133 3.981 0.554 2.7767 0.7980 1.5993 +44688TIP3 H244128 9.141 3.890 0.433 -3.4604 0.3218 1.2243 +44689TIP3 OH244129 7.432 0.610 15.195 -0.6698 -0.1142 0.0057 +44689TIP3 H144130 7.487 0.540 15.232 0.3877 0.8659 0.3669 +44689TIP3 H244131 7.356 0.614 15.253 -0.6326 -0.8090 0.1138 +44690TIP3 OH244132 7.632 2.638 -0.010 0.1020 -0.4180 0.0304 +44690TIP3 H144133 7.647 2.544 -0.022 0.1835 -0.7603 2.2432 +44690TIP3 H244134 7.686 2.661 0.066 -1.2398 1.0430 0.6071 +44691TIP3 OH244135 8.896 0.390 21.580 -0.7711 -0.2146 0.7525 +44691TIP3 H144136 8.980 0.344 21.586 -0.5626 -0.4778 -2.6416 +44691TIP3 H244137 8.911 0.470 21.630 2.2248 0.6225 -1.1744 +44692TIP3 OH244138 3.517 2.932 20.344 0.1174 0.2021 -0.3856 +44692TIP3 H144139 3.579 2.974 20.404 -0.3673 -2.2090 1.9799 +44692TIP3 H244140 3.432 2.968 20.369 -0.1378 -1.1081 0.7706 +44693TIP3 OH244141 3.203 3.701 2.607 0.4327 -0.1525 -0.0833 +44693TIP3 H144142 3.259 3.745 2.543 0.3643 -0.1103 -0.1142 +44693TIP3 H244143 3.256 3.698 2.687 1.0233 -1.3805 -0.5026 +44694TIP3 OH244144 10.001 3.298 1.117 0.1107 -0.0369 -0.2620 +44694TIP3 H144145 10.033 3.342 1.197 -0.1462 -0.8986 0.3324 +44694TIP3 H244146 9.916 3.338 1.101 -0.4577 -0.8041 0.7076 +44695TIP3 OH244147 6.046 10.382 1.626 -0.1558 -0.0816 -0.1669 +44695TIP3 H144148 5.997 10.379 1.708 -0.4353 -3.6586 -0.3000 +44695TIP3 H244149 6.126 10.332 1.643 0.3685 0.1414 -1.7361 +44696TIP3 OH244150 0.287 2.458 2.446 -0.1725 0.1957 0.1098 +44696TIP3 H144151 0.374 2.495 2.463 0.5093 -1.7965 1.2459 +44696TIP3 H244152 0.294 2.424 2.356 -0.6597 2.2459 -0.7711 +44697TIP3 OH244153 4.009 1.643 1.943 0.6998 -0.1011 0.2651 +44697TIP3 H144154 4.052 1.574 1.893 0.1986 0.0982 -0.4572 +44697TIP3 H244155 4.080 1.684 1.993 1.3473 0.1659 -0.8391 +44698TIP3 OH244156 2.583 8.228 2.165 0.0740 0.3241 0.3780 +44698TIP3 H144157 2.495 8.211 2.200 -0.3110 0.9143 -0.2828 +44698TIP3 H244158 2.605 8.315 2.198 0.5139 0.0840 0.7288 +44699TIP3 OH244159 2.393 7.445 10.424 0.5596 0.0051 -0.0930 +44699TIP3 H144160 2.440 7.522 10.457 0.6968 0.6724 -1.7001 +44699TIP3 H244161 2.406 7.378 10.490 1.5438 0.9874 0.7478 +44700TIP3 OH244162 5.457 4.725 1.674 0.0012 -0.6350 -0.0021 +44700TIP3 H144163 5.398 4.661 1.634 -0.4141 0.0740 -0.5612 +44700TIP3 H244164 5.458 4.799 1.612 -0.3844 0.3537 1.1217 +44701TIP3 OH244165 7.012 4.917 1.092 0.1592 -0.1902 0.3078 +44701TIP3 H144166 7.038 4.856 1.161 2.3415 -0.4770 -0.6645 +44701TIP3 H244167 7.069 4.994 1.105 1.4980 -0.7393 -1.8117 +44702TIP3 OH244168 10.903 0.841 2.519 0.0876 0.2787 -0.2510 +44702TIP3 H144169 10.995 0.814 2.519 0.0312 0.0117 -1.5015 +44702TIP3 H244170 10.887 0.871 2.429 -0.8506 1.0122 0.1489 +44703TIP3 OH244171 10.423 1.009 1.137 0.1620 -0.5767 -0.5002 +44703TIP3 H144172 10.342 1.053 1.109 0.2914 -0.2785 -0.4168 +44703TIP3 H244173 10.442 1.047 1.224 0.2218 -0.8723 -0.3844 +44704TIP3 OH244174 10.910 6.392 21.448 -0.4800 0.2310 0.2544 +44704TIP3 H144175 10.860 6.349 21.378 -1.4156 0.2858 0.8765 +44704TIP3 H244176 10.848 6.453 21.487 0.2963 0.8214 0.5843 +44705TIP3 OH244177 10.193 5.941 21.774 0.1673 0.4029 -0.4480 +44705TIP3 H144178 10.140 5.864 21.755 1.7974 -0.5247 -1.5566 +44705TIP3 H244179 10.217 5.976 21.688 2.1945 0.1200 -0.0577 +44706TIP3 OH244180 8.776 9.464 19.977 -0.4408 -0.7295 0.4037 +44706TIP3 H144181 8.775 9.548 19.931 2.6884 -1.2038 -0.7260 +44706TIP3 H244182 8.698 9.418 19.945 -2.3923 1.7664 1.2646 +44707TIP3 OH244183 3.798 1.733 22.001 -0.4022 -0.2316 -0.7888 +44707TIP3 H144184 3.885 1.725 22.041 -0.8569 0.4821 0.3991 +44707TIP3 H244185 3.812 1.710 21.909 0.5604 -2.6278 -0.1287 +44708TIP3 OH244186 2.695 1.756 19.846 0.6647 0.0445 -0.5129 +44708TIP3 H144187 2.756 1.754 19.921 -0.8552 0.2623 0.7916 +44708TIP3 H244188 2.674 1.664 19.830 -0.4909 0.0576 0.6661 +44709TIP3 OH244189 10.259 3.434 18.944 -0.5432 0.8541 -0.1850 +44709TIP3 H144190 10.202 3.506 18.972 -1.2125 0.5768 -0.8235 +44709TIP3 H244191 10.267 3.445 18.849 1.2796 1.4767 -0.0104 +44710TIP3 OH244192 0.486 4.559 20.013 -0.2573 -0.1095 -0.2951 +44710TIP3 H144193 0.456 4.623 20.077 -0.1491 0.2062 -0.5540 +44710TIP3 H244194 0.501 4.611 19.933 0.0195 -0.4257 -0.4501 +44711TIP3 OH244195 8.916 8.900 22.492 0.2290 0.0891 0.3740 +44711TIP3 H144196 8.865 8.837 22.441 0.8018 0.0771 -0.1913 +44711TIP3 H244197 8.866 8.982 22.486 1.1970 0.5959 -1.7825 +44712TIP3 OH244198 6.937 1.538 21.885 0.4949 -0.4015 0.5559 +44712TIP3 H144199 6.917 1.584 21.967 -1.3662 0.4767 -0.3316 +44712TIP3 H244200 7.028 1.509 21.896 0.1100 -0.9143 3.1895 +44713TIP3 OH244201 3.570 1.565 2.586 0.2005 0.2380 -0.1365 +44713TIP3 H144202 3.531 1.549 2.501 -2.4859 0.5775 0.9417 +44713TIP3 H244203 3.625 1.642 2.573 2.0306 -1.2909 -2.1110 +44714TIP3 OH244204 4.612 7.372 22.093 0.1011 -0.2406 0.1589 +44714TIP3 H144205 4.523 7.374 22.126 -0.1426 1.0891 -0.5110 +44714TIP3 H244206 4.611 7.306 22.024 -0.4237 -0.0534 -0.0134 +44715TIP3 OH244207 3.999 3.786 0.787 -0.2247 0.2805 -0.3151 +44715TIP3 H144208 3.980 3.745 0.702 -1.6547 1.2204 -0.4896 +44715TIP3 H244209 4.078 3.839 0.771 -0.0920 -0.0759 -0.8781 +44716TIP3 OH244210 10.346 2.082 20.362 0.0035 0.3064 0.2252 +44716TIP3 H144211 10.295 2.026 20.303 0.1565 -1.8489 2.0109 +44716TIP3 H244212 10.397 2.138 20.303 -1.7156 0.0369 -1.6328 +44717TIP3 OH244213 3.070 6.551 21.635 -0.3037 0.1876 0.1164 +44717TIP3 H144214 2.985 6.514 21.660 0.6288 -2.3588 -0.1212 +44717TIP3 H244215 3.048 6.628 21.583 -2.4231 0.4419 1.2573 +44718TIP3 OH244216 7.884 10.138 1.452 -0.3094 -0.5482 -0.2263 +44718TIP3 H144217 7.963 10.122 1.400 -0.3181 1.0636 -0.8005 +44718TIP3 H244218 7.812 10.124 1.391 -0.2790 2.9583 -1.2400 +44719TIP3 OH244219 0.752 3.192 0.788 0.1838 -0.3641 0.2714 +44719TIP3 H144220 0.669 3.146 0.776 -0.5401 1.2032 -1.1886 +44719TIP3 H244221 0.813 3.145 0.732 -0.3547 -0.0509 -0.6010 +44720TIP3 OH244222 6.478 2.458 21.139 0.2297 -0.0850 -0.4902 +44720TIP3 H144223 6.518 2.384 21.183 -0.9513 0.1665 1.0829 +44720TIP3 H244224 6.465 2.524 21.208 -2.2387 0.0942 -1.0173 +44721TIP3 OH244225 5.955 8.299 1.992 0.1609 0.2996 0.0684 +44721TIP3 H144226 5.915 8.379 1.958 1.1284 0.3610 -1.0259 +44721TIP3 H244227 6.049 8.319 1.993 0.3128 -0.4442 0.8324 +44722TIP3 OH244228 0.189 10.104 1.266 -0.2437 -0.2793 0.0226 +44722TIP3 H144229 0.121 10.092 1.200 0.1669 1.1205 -0.6949 +44722TIP3 H244230 0.227 10.190 1.246 -0.1378 0.2144 2.1037 +44723TIP3 OH244231 10.683 6.845 19.428 0.0815 -0.4388 -0.2831 +44723TIP3 H144232 10.688 6.846 19.333 0.5309 0.1914 -0.2598 +44723TIP3 H244233 10.609 6.903 19.449 -0.3343 -0.9648 -0.2551 +44724TIP3 OH244234 0.013 3.852 0.759 0.3764 0.3407 0.0707 +44724TIP3 H144235 -0.010 3.908 0.685 -3.0362 0.4023 0.9986 +44724TIP3 H244236 0.021 3.765 0.722 -0.0656 0.5582 -0.5498 +44725TIP3 OH244237 1.087 3.949 21.731 0.9252 -0.0385 0.1956 +44725TIP3 H144238 1.131 3.933 21.815 -1.8424 -0.9794 1.5824 +44725TIP3 H244239 1.095 4.043 21.718 4.0028 -0.2260 -0.1283 +44726TIP3 OH244240 3.222 7.249 1.292 0.2667 0.2645 -0.3543 +44726TIP3 H144241 3.156 7.296 1.342 1.0753 0.9983 0.0612 +44726TIP3 H244242 3.290 7.228 1.356 0.7940 0.2140 -0.9209 +44727TIP3 OH244243 9.401 6.547 19.342 0.1152 -0.8480 0.0193 +44727TIP3 H144244 9.429 6.615 19.405 -0.8628 0.9942 -1.4291 +44727TIP3 H244245 9.480 6.529 19.291 0.7739 -1.9571 1.3401 +44728TIP3 OH244246 4.064 0.437 3.474 0.0285 -0.2871 0.3097 +44728TIP3 H144247 3.983 0.460 3.519 -0.7500 -0.2941 -1.0286 +44728TIP3 H244248 4.092 0.518 3.432 0.9644 -0.1785 1.1289 +44729TIP3 OH244249 0.543 3.879 21.713 0.4764 0.1582 -0.3084 +44729TIP3 H144250 0.570 3.887 21.804 -1.7109 2.3852 0.2717 +44729TIP3 H244251 0.611 3.827 21.671 0.8862 -2.0459 2.8378 +44730TIP3 OH244252 4.544 1.700 19.113 0.0770 -0.4506 0.6652 +44730TIP3 H144253 4.539 1.613 19.153 -2.4342 0.0960 1.7242 +44730TIP3 H244254 4.578 1.684 19.025 1.2136 -2.2752 1.3723 +44731TIP3 OH244255 2.112 6.133 19.642 -0.0267 0.0532 0.1067 +44731TIP3 H144256 2.051 6.161 19.711 1.8186 2.9366 0.7904 +44731TIP3 H244257 2.193 6.115 19.689 0.2487 -1.6903 -0.9796 +44732TIP3 OH244258 1.883 6.599 2.281 -0.2081 -0.0375 0.7157 +44732TIP3 H144259 1.888 6.504 2.285 -1.2352 -0.3244 -2.2837 +44732TIP3 H244260 1.971 6.627 2.255 0.2327 -0.0833 2.0906 +44733TIP3 OH244261 3.000 3.167 21.917 0.4836 0.3097 -0.1555 +44733TIP3 H144262 2.943 3.137 21.987 -0.0289 2.8409 0.6201 +44733TIP3 H244263 2.948 3.157 21.837 0.8457 -2.0098 -0.1636 +44734TIP3 OH244264 9.747 7.686 20.478 -0.4908 -0.4756 -0.3012 +44734TIP3 H144265 9.656 7.685 20.506 -0.2824 -1.0639 0.3788 +44734TIP3 H244266 9.748 7.744 20.401 -1.3541 -0.1322 -0.0628 +44735TIP3 OH244267 10.226 8.462 1.025 0.1031 -0.6603 0.0739 +44735TIP3 H144268 10.306 8.515 1.026 -1.1817 1.3829 -0.5448 +44735TIP3 H244269 10.185 8.478 1.110 -1.7456 1.8157 -1.1513 +44736TIP3 OH244270 0.124 11.533 22.278 0.4784 -0.2527 -0.4784 +44736TIP3 H144271 0.217 11.554 22.280 0.0258 2.0307 -1.0357 +44736TIP3 H244272 0.106 11.496 22.365 1.1380 3.1801 1.3103 +44737TIP3 OH244273 7.233 1.049 21.445 -0.4923 -0.0815 -0.2662 +44737TIP3 H144274 7.188 1.062 21.361 -1.5764 0.5388 0.3924 +44737TIP3 H244275 7.297 0.980 21.426 0.3284 1.0697 -1.9686 +44738TIP3 OH244276 9.082 11.006 21.310 0.6068 0.1720 -0.7539 +44738TIP3 H144277 9.148 11.015 21.241 1.5435 -1.0716 -0.0824 +44738TIP3 H244278 9.008 10.963 21.268 0.6126 0.6987 -1.3043 +44739TIP3 OH244279 9.382 2.063 22.212 -0.2097 -0.0095 0.5700 +44739TIP3 H144280 9.454 2.070 22.274 0.5122 -2.4495 0.0850 +44739TIP3 H244281 9.381 2.148 22.167 1.1334 0.7304 1.8472 +44740TIP3 OH244282 9.366 4.217 20.930 -0.6377 0.1941 -0.4728 +44740TIP3 H144283 9.346 4.310 20.923 1.5320 0.6306 -1.8457 +44740TIP3 H244284 9.456 4.209 20.898 -1.2754 -2.5779 -1.9463 +44741TIP3 OH244285 8.977 9.205 21.759 0.5333 0.6267 -0.0258 +44741TIP3 H144286 8.976 9.121 21.713 0.3195 -0.0980 1.2416 +44741TIP3 H244287 8.900 9.201 21.816 0.9683 1.3384 0.6249 +44742TIP3 OH244288 2.122 0.529 2.152 -0.3980 0.5815 -0.1649 +44742TIP3 H144289 2.111 0.476 2.073 -1.9636 2.0208 -0.9868 +44742TIP3 H244290 2.109 0.619 2.122 -0.9776 1.1802 1.7426 +44743TIP3 OH244291 5.429 6.239 20.432 0.6184 0.2664 0.4384 +44743TIP3 H144292 5.334 6.239 20.443 0.1744 -1.1845 -2.5928 +44743TIP3 H244293 5.454 6.147 20.435 1.3105 0.2658 -2.4847 +44744TIP3 OH244294 10.530 5.276 1.779 0.5141 -0.6344 -0.6831 +44744TIP3 H144295 10.595 5.301 1.714 -0.1121 0.9041 -0.7658 +44744TIP3 H244296 10.446 5.300 1.740 0.1603 1.0212 0.9145 +44745TIP3 OH244297 2.333 1.400 3.102 0.3069 -0.2534 0.4180 +44745TIP3 H144298 2.320 1.363 3.015 -1.5591 -0.2744 0.6612 +44745TIP3 H244299 2.422 1.374 3.126 0.4781 -1.1440 -1.0390 +44746TIP3 OH244300 7.842 0.949 2.880 -0.0548 -0.1234 0.4689 +44746TIP3 H144301 7.820 0.944 2.973 -0.1641 -1.2316 0.4000 +44746TIP3 H244302 7.758 0.966 2.836 0.2561 2.3189 0.6782 +44747TIP3 OH244303 0.866 7.675 19.733 -0.2758 -0.6250 0.2336 +44747TIP3 H144304 0.931 7.709 19.795 1.3804 -1.9362 -0.7017 +44747TIP3 H244305 0.909 7.679 19.648 -1.5629 -1.2263 -0.4788 +44748TIP3 OH244306 7.425 0.972 20.037 -0.5945 0.2680 0.1805 +44748TIP3 H144307 7.476 0.924 19.972 -0.3251 1.0275 -0.1844 +44748TIP3 H244308 7.371 1.032 19.985 -0.6292 0.6370 0.6362 +44749TIP3 OH244309 7.322 1.517 2.081 0.0117 -0.6575 -0.3163 +44749TIP3 H144310 7.232 1.512 2.050 -0.4287 0.2928 0.7601 +44749TIP3 H244311 7.370 1.555 2.007 -0.7941 0.4526 -0.2838 +44750TIP3 OH244312 4.358 7.579 0.591 -0.1300 -0.1634 0.3361 +44750TIP3 H144313 4.292 7.571 0.523 -1.1159 1.6027 1.0052 +44750TIP3 H244314 4.366 7.674 0.606 0.7027 -0.4506 2.0243 +44751TIP3 OH244315 8.608 3.874 18.984 0.2386 0.3202 0.0878 +44751TIP3 H144316 8.613 3.901 18.893 -2.2265 -1.5496 -0.6983 +44751TIP3 H244317 8.681 3.812 18.994 1.5218 1.7410 -0.0786 +44752TIP3 OH244318 3.527 3.621 1.652 0.0745 -0.0474 0.3848 +44752TIP3 H144319 3.474 3.700 1.653 0.6082 0.3160 0.2628 +44752TIP3 H244320 3.588 3.634 1.579 1.0382 0.0123 1.1955 +44753TIP3 OH244321 10.034 0.825 20.030 -0.9054 0.1656 -0.7048 +44753TIP3 H144322 10.065 0.734 20.030 -2.3978 -0.3771 -0.7682 +44753TIP3 H244323 9.957 0.824 20.087 0.3370 1.8897 1.1293 +44754TIP3 OH244324 1.580 8.433 19.755 1.2019 0.3913 0.2199 +44754TIP3 H144325 1.579 8.424 19.851 -0.4039 0.3595 0.2294 +44754TIP3 H244326 1.635 8.360 19.725 0.7402 -0.3342 1.0736 +44755TIP3 OH244327 6.755 1.847 20.591 -0.2414 0.1891 0.3616 +44755TIP3 H144328 6.772 1.898 20.511 -1.2887 -0.5188 -0.3437 +44755TIP3 H244329 6.754 1.911 20.661 3.8787 0.5222 0.3630 +44756TIP3 OH244330 0.105 7.447 20.388 0.2134 -0.0630 0.5575 +44756TIP3 H144331 0.056 7.529 20.392 2.5716 1.3754 2.7402 +44756TIP3 H244332 0.142 7.446 20.299 -0.1599 1.0387 0.3733 +44757TIP3 OH244333 10.233 11.433 4.167 -0.2480 -0.5006 0.1254 +44757TIP3 H144334 10.252 11.351 4.123 -0.3562 -1.1460 1.2504 +44757TIP3 H244335 10.293 11.435 4.242 0.8796 1.2068 -0.7607 +44758TIP3 OH244336 9.166 2.232 20.602 0.1697 -0.1527 -0.2288 +44758TIP3 H144337 9.181 2.212 20.695 -1.2319 1.1674 0.3296 +44758TIP3 H244338 9.094 2.294 20.603 -0.6318 -0.9760 -2.2954 +44759TIP3 OH244339 6.668 7.597 4.307 -0.0864 -0.4995 -0.1432 +44759TIP3 H144340 6.739 7.542 4.342 -0.4394 0.8023 2.9993 +44759TIP3 H244341 6.597 7.536 4.289 1.1905 -1.6184 -1.7415 +44760TIP3 OH244342 3.989 9.612 18.796 -0.2384 0.0852 0.1694 +44760TIP3 H144343 4.067 9.659 18.828 0.1641 -1.7488 2.1155 +44760TIP3 H244344 4.011 9.587 18.707 0.8325 0.7889 0.2122 +44761TIP3 OH244345 2.705 7.439 19.372 -0.2548 0.1943 -0.3904 +44761TIP3 H144346 2.652 7.359 19.372 0.7763 -0.5175 0.0389 +44761TIP3 H244347 2.689 7.478 19.287 1.6616 -2.1858 -2.0051 +44762TIP3 OH244348 1.316 3.340 2.570 -0.7172 0.1707 0.2722 +44762TIP3 H144349 1.259 3.296 2.507 2.0898 0.5458 -2.7873 +44762TIP3 H244350 1.343 3.270 2.630 -2.6301 -0.4300 0.5216 +44763TIP3 OH244351 1.158 5.794 2.489 0.8721 0.1449 -0.7284 +44763TIP3 H144352 1.079 5.834 2.524 0.5885 -1.2971 0.3910 +44763TIP3 H244353 1.158 5.818 2.396 0.6522 2.5183 -0.1753 +44764TIP3 OH244354 3.244 6.019 19.828 -0.4594 0.4865 -0.1210 +44764TIP3 H144355 3.211 5.936 19.860 -0.2503 0.1900 -0.6639 +44764TIP3 H244356 3.275 6.064 19.907 -1.1755 0.3322 0.2573 +44765TIP3 OH244357 10.540 0.188 1.306 0.1160 -0.3676 0.1363 +44765TIP3 H144358 10.631 0.175 1.279 -0.4031 -0.5207 -1.6196 +44765TIP3 H244359 10.504 0.250 1.243 -0.3978 1.5533 2.1823 +44766TIP3 OH244360 6.265 8.884 19.754 0.7198 0.1715 0.0828 +44766TIP3 H144361 6.210 8.932 19.817 1.0546 1.5267 -0.6286 +44766TIP3 H244362 6.352 8.922 19.765 0.6689 0.8278 -1.5683 +44767TIP3 OH244363 10.576 11.315 4.096 0.5474 -0.5127 -0.1795 +44767TIP3 H144364 10.639 11.245 4.079 1.8813 0.6052 0.0065 +44767TIP3 H244365 10.578 11.369 4.017 1.7119 0.9021 0.7648 +44768TIP3 OH244366 4.322 2.360 19.346 -0.0402 0.0963 0.1672 +44768TIP3 H144367 4.375 2.363 19.267 0.3461 0.2766 0.4334 +44768TIP3 H244368 4.312 2.266 19.364 1.1907 0.0604 0.7800 +44769TIP3 OH244369 0.853 1.282 21.208 0.1004 0.1365 -0.2345 +44769TIP3 H144370 0.830 1.301 21.117 2.0848 0.9841 -0.6123 +44769TIP3 H244371 0.908 1.355 21.235 0.1729 -0.4751 1.4078 +44770TIP3 OH244372 2.562 3.262 22.177 -0.7931 0.2387 -0.3132 +44770TIP3 H144373 2.634 3.312 22.140 0.0732 0.6212 1.7548 +44770TIP3 H244374 2.582 3.171 22.156 0.1257 0.3685 -0.0155 +44771TIP3 OH244375 8.351 3.930 1.875 -0.4332 -0.0122 0.4336 +44771TIP3 H144376 8.264 3.970 1.876 -0.6339 -0.2784 -2.0093 +44771TIP3 H244377 8.337 3.843 1.911 -0.9089 0.3869 1.2555 +44772TIP3 OH244378 5.078 8.016 2.674 -0.1902 0.1362 0.2571 +44772TIP3 H144379 5.157 8.067 2.657 -0.6045 1.0799 1.0640 +44772TIP3 H244380 5.078 7.947 2.607 2.3192 -1.0882 1.3813 +44773TIP3 OH244381 3.155 2.684 1.864 0.0782 0.0270 0.1446 +44773TIP3 H144382 3.248 2.661 1.866 0.6825 2.0596 -1.3478 +44773TIP3 H244383 3.110 2.600 1.854 1.6732 -1.0642 1.5061 +44774TIP3 OH244384 9.278 7.042 1.807 -0.1922 -0.6527 -0.1441 +44774TIP3 H144385 9.347 7.098 1.843 -0.5265 -0.7309 0.6355 +44774TIP3 H244386 9.318 7.001 1.730 0.6641 -0.7652 0.3514 +44775TIP3 OH244387 10.069 2.178 0.373 0.2882 -0.5956 -0.3465 +44775TIP3 H144388 10.098 2.237 0.303 0.1418 -0.1067 -0.0077 +44775TIP3 H244389 10.035 2.101 0.328 1.4446 -0.8730 -0.7719 +44776TIP3 OH244390 7.400 2.860 21.317 -0.1606 -0.5376 0.5856 +44776TIP3 H144391 7.478 2.915 21.314 -1.1805 0.9696 0.5345 +44776TIP3 H244392 7.394 2.823 21.229 0.6148 -0.8504 0.6576 +44777TIP3 OH244393 2.017 2.944 2.444 -0.0363 0.2825 -0.3594 +44777TIP3 H144394 1.924 2.923 2.446 -0.1239 0.6211 1.9328 +44777TIP3 H244395 2.060 2.863 2.473 0.4014 0.1171 -1.4413 +44778TIP3 OH244396 2.376 10.082 20.211 0.0251 0.1871 -0.2327 +44778TIP3 H144397 2.412 9.995 20.198 0.6743 0.3633 0.3197 +44778TIP3 H244398 2.376 10.095 20.306 -2.4918 -0.2027 -0.1156 +44779TIP3 OH244399 11.244 0.394 1.900 0.8230 0.2486 -0.3204 +44779TIP3 H144400 11.163 0.347 1.880 -0.2660 2.1268 -0.5252 +44779TIP3 H244401 11.291 0.398 1.817 0.9727 -0.4928 -0.2847 +44780TIP3 OH244402 2.959 9.790 22.461 -0.0304 0.3228 -0.0173 +44780TIP3 H144403 2.925 9.834 22.539 0.0927 0.5863 -0.1151 +44780TIP3 H244404 3.005 9.858 22.412 -2.3983 0.8088 -1.7231 +44781TIP3 OH244405 1.180 11.361 19.482 -0.0902 -0.6185 -0.3275 +44781TIP3 H144406 1.270 11.345 19.510 -0.8523 -1.6024 1.8350 +44781TIP3 H244407 1.133 11.377 19.564 -1.6755 1.0813 -1.4934 +44782TIP3 OH244408 5.054 10.813 20.099 -0.4176 0.6211 -0.3184 +44782TIP3 H144409 5.127 10.834 20.040 -0.9180 1.7030 -0.5825 +44782TIP3 H244410 5.001 10.892 20.100 -1.8046 -0.2769 -0.4341 +44783TIP3 OH244411 2.382 10.274 0.624 -0.0888 -0.0997 0.0509 +44783TIP3 H144412 2.410 10.184 0.638 0.3562 0.2721 1.7268 +44783TIP3 H244413 2.438 10.327 0.681 -0.1925 1.2789 -1.0480 +44784TIP3 OH244414 9.479 1.063 3.038 0.4843 -0.0220 -0.2674 +44784TIP3 H144415 9.504 1.146 2.997 0.4136 0.2429 0.2212 +44784TIP3 H244416 9.561 1.026 3.070 0.6758 -0.6782 -1.4455 +44785TIP3 OH244417 5.286 0.768 21.971 0.0645 0.2915 -0.1591 +44785TIP3 H144418 5.261 0.683 22.007 1.0201 -0.2154 -0.6433 +44785TIP3 H244419 5.251 0.832 22.033 0.6050 -0.5059 0.9981 +44786TIP3 OH244420 8.164 9.473 2.543 0.0327 -0.8643 -0.2056 +44786TIP3 H144421 8.217 9.553 2.540 -0.4865 -0.5295 -0.6659 +44786TIP3 H244422 8.186 9.433 2.627 -1.1474 0.7546 0.9259 +44787TIP3 OH244423 6.471 3.827 3.233 -0.2630 -0.2794 -0.2149 +44787TIP3 H144424 6.416 3.778 3.295 0.4745 -1.3539 -0.3956 +44787TIP3 H244425 6.558 3.828 3.273 0.3557 -1.4701 -1.4651 +44788TIP3 OH244426 1.533 9.746 1.600 -0.3208 0.4111 0.6275 +44788TIP3 H144427 1.518 9.839 1.615 0.5883 0.3850 1.8512 +44788TIP3 H244428 1.452 9.704 1.629 -0.2963 0.7306 1.1676 +44789TIP3 OH244429 11.189 1.924 20.298 0.0549 -0.2253 -0.7025 +44789TIP3 H144430 11.170 1.874 20.377 -0.1348 3.3332 1.7376 +44789TIP3 H244431 11.271 1.970 20.318 -1.3694 2.8461 -1.3079 +44790TIP3 OH244432 4.778 6.589 20.025 -0.0982 -0.0490 -0.1300 +44790TIP3 H144433 4.734 6.546 19.951 0.6727 -0.2487 -0.4906 +44790TIP3 H244434 4.724 6.568 20.101 -1.3468 0.8270 -0.7458 +44791TIP3 OH244435 4.570 5.828 21.526 -0.0123 0.1046 -0.1834 +44791TIP3 H144436 4.589 5.901 21.584 1.5458 -0.1635 -0.3187 +44791TIP3 H244437 4.543 5.868 21.443 -1.8531 0.4862 0.5678 +44792TIP3 OH244438 6.758 3.474 22.042 -0.1459 -0.5208 -0.8391 +44792TIP3 H144439 6.784 3.558 22.081 -0.5068 -0.9298 0.3169 +44792TIP3 H244440 6.663 3.473 22.049 -0.1160 -1.2285 -0.4076 +44793TIP3 OH244441 11.534 6.329 1.692 0.9916 0.3309 -0.4389 +44793TIP3 H144442 11.618 6.287 1.708 1.3871 0.7210 -1.4105 +44793TIP3 H244443 11.555 6.422 1.680 0.3000 0.5956 0.2834 +44794TIP3 OH244444 5.808 11.263 0.959 0.4599 -0.0948 0.2815 +44794TIP3 H144445 5.814 11.211 1.039 1.8498 -1.5350 -0.7149 +44794TIP3 H244446 5.897 11.293 0.942 0.3332 -0.4610 -1.1443 +44795TIP3 OH244447 10.606 8.643 3.068 0.6010 -0.2608 0.1236 +44795TIP3 H144448 10.581 8.567 3.120 3.3003 -1.4470 -0.1717 +44795TIP3 H244449 10.617 8.609 2.979 -1.9910 1.3425 -0.9539 +44796TIP3 OH244450 10.525 10.896 0.017 0.5122 -0.3523 -0.0384 +44796TIP3 H144451 10.604 10.890 -0.037 0.7609 2.6495 -0.2280 +44796TIP3 H244452 10.554 10.938 0.098 -0.7171 0.0766 0.2073 +44797TIP3 OH244453 0.041 8.129 21.079 -0.2575 0.4678 -0.4274 +44797TIP3 H144454 0.034 8.040 21.114 -0.8055 0.5003 -0.4512 +44797TIP3 H244455 -0.045 8.168 21.094 -0.6202 0.3776 -2.0727 +44798TIP3 OH244456 9.285 11.067 1.816 -0.4253 0.1955 0.1796 +44798TIP3 H144457 9.249 10.998 1.761 0.3385 -1.6800 1.8866 +44798TIP3 H244458 9.338 11.120 1.757 -0.3794 -1.1757 -1.0559 +44799TIP3 OH244459 6.861 6.246 19.461 -0.2309 0.4819 0.3177 +44799TIP3 H144460 6.783 6.302 19.468 -0.9821 -0.7003 1.9879 +44799TIP3 H244461 6.827 6.157 19.467 1.2918 -0.0581 1.4789 +44800TIP3 OH244462 6.277 9.684 3.371 0.0272 0.1770 0.8101 +44800TIP3 H144463 6.272 9.776 3.345 0.5943 0.7149 2.4810 +44800TIP3 H244464 6.365 9.674 3.406 -0.2776 -0.8225 1.3258 +44801TIP3 OH244465 11.002 0.426 20.671 -0.0878 0.7664 0.0480 +44801TIP3 H144466 10.917 0.386 20.688 -0.7682 1.7132 -1.0402 +44801TIP3 H244467 11.022 0.405 20.580 0.6524 0.9212 0.1631 +44802TIP3 OH244468 11.222 11.060 18.628 0.7845 -0.0252 0.2294 +44802TIP3 H144469 11.311 11.096 18.632 0.8847 -0.2908 0.5551 +44802TIP3 H244470 11.226 10.994 18.558 1.2411 -1.0359 1.1650 +44803TIP3 OH244471 10.942 2.709 1.690 -0.2232 -0.1375 0.1774 +44803TIP3 H144472 10.878 2.759 1.639 -1.3620 -0.3434 1.3612 +44803TIP3 H244473 10.922 2.618 1.668 -0.5615 -0.2151 0.7845 +44804TIP3 OH244474 8.443 3.761 0.452 -0.4850 -0.1006 0.2593 +44804TIP3 H144475 8.501 3.704 0.400 -0.4724 0.1705 -0.0269 +44804TIP3 H244476 8.396 3.701 0.509 0.7862 -0.2442 1.2004 +44805TIP3 OH244477 4.530 5.399 1.562 0.4416 0.0858 0.3134 +44805TIP3 H144478 4.517 5.314 1.520 0.7141 -0.2341 0.8630 +44805TIP3 H244479 4.442 5.430 1.581 0.2702 0.5884 -1.1564 +44806TIP3 OH244480 6.087 6.748 1.825 0.4460 0.5467 -0.1297 +44806TIP3 H144481 6.090 6.793 1.741 0.3142 1.0172 0.1132 +44806TIP3 H244482 6.082 6.655 1.802 0.4587 0.6674 -0.6383 +44807TIP3 OH244483 3.686 4.708 0.262 -0.1748 0.3940 -0.2125 +44807TIP3 H144484 3.640 4.658 0.195 -0.3602 0.3004 -0.0159 +44807TIP3 H244485 3.761 4.747 0.216 0.0067 -0.1108 -0.3531 +44808TIP3 OH244486 9.761 5.822 1.748 -0.2119 -0.9472 0.1897 +44808TIP3 H144487 9.677 5.806 1.706 -0.8218 0.0709 0.9739 +44808TIP3 H244488 9.754 5.778 1.833 -0.0927 -0.5699 0.3976 +44809TIP3 OH244489 0.082 9.503 2.275 0.3245 0.3230 0.4539 +44809TIP3 H144490 0.078 9.445 2.352 0.3702 0.5469 0.6258 +44809TIP3 H244491 0.150 9.566 2.297 -1.1341 1.7199 1.1623 +44810TIP3 OH244492 0.125 5.014 20.256 -0.5021 -0.2967 0.1855 +44810TIP3 H144493 0.105 4.932 20.299 -1.0657 0.2432 0.9828 +44810TIP3 H244494 0.160 4.989 20.170 -1.1277 -1.3482 0.2259 +44811TIP3 OH244495 6.514 7.103 0.834 -0.0620 0.4406 0.0735 +44811TIP3 H144496 6.489 7.166 0.902 -0.0423 1.5065 -0.8858 +44811TIP3 H244497 6.431 7.071 0.799 -0.0718 -0.1118 0.5776 +44812TIP3 OH244498 5.464 8.525 21.965 0.2078 -0.1714 -0.0253 +44812TIP3 H144499 5.397 8.574 22.013 -1.0731 0.1420 -2.0177 +44812TIP3 H244500 5.547 8.557 21.999 -0.6059 2.5002 -0.3789 +44813TIP3 OH244501 1.906 4.761 19.113 0.0472 0.1756 0.4937 +44813TIP3 H144502 1.986 4.799 19.148 0.8911 -1.0860 0.0235 +44813TIP3 H244503 1.901 4.793 19.023 0.8812 -0.9348 0.0216 +44814TIP3 OH244504 2.195 4.854 21.494 0.4162 0.8097 0.3973 +44814TIP3 H144505 2.126 4.815 21.548 0.0784 0.7620 -0.0671 +44814TIP3 H244506 2.151 4.924 21.446 -0.4187 -1.8908 -3.2242 +44815TIP3 OH244507 3.448 1.721 21.440 -0.7856 -0.2107 0.4445 +44815TIP3 H144508 3.399 1.642 21.416 0.6789 -1.1353 0.4049 +44815TIP3 H244509 3.437 1.779 21.365 0.9901 -1.7645 -1.1290 +44816TIP3 OH244510 1.302 4.065 0.806 -0.0149 0.2657 -0.0085 +44816TIP3 H144511 1.337 4.069 0.895 2.2038 0.1122 -0.8333 +44816TIP3 H244512 1.276 3.973 0.795 -0.2613 0.2757 0.4393 +44817TIP3 OH244513 0.202 4.408 22.298 -0.2729 0.1006 0.5444 +44817TIP3 H144514 0.168 4.331 22.253 -0.2173 0.3971 -0.0169 +44817TIP3 H244515 0.292 4.386 22.320 -0.2757 -0.0182 0.4354 +44818TIP3 OH244516 2.247 0.409 1.451 -0.0419 0.0670 0.7276 +44818TIP3 H144517 2.239 0.324 1.407 0.6300 0.7711 -0.8394 +44818TIP3 H244518 2.164 0.454 1.434 1.1654 1.4002 -2.3052 +44819TIP3 OH244519 9.203 5.174 3.266 -0.6562 -0.1914 -0.5022 +44819TIP3 H144520 9.265 5.116 3.222 0.3578 -0.5732 1.3566 +44819TIP3 H244521 9.201 5.253 3.212 0.7805 -0.5179 -1.0609 +44820TIP3 OH244522 10.784 7.514 18.832 -0.3940 0.0567 -0.2767 +44820TIP3 H144523 10.807 7.494 18.742 -0.4001 1.2297 -0.5560 +44820TIP3 H244524 10.701 7.470 18.847 -0.4848 0.0136 -0.9062 +44821TIP3 OH244525 11.516 6.313 20.507 -0.2480 0.3104 0.5024 +44821TIP3 H144526 11.527 6.317 20.602 0.3579 0.5301 0.4272 +44821TIP3 H244527 11.462 6.389 20.486 0.4049 0.8014 0.5688 +44822TIP3 OH244528 2.241 5.649 18.978 -0.4411 0.1887 -0.2209 +44822TIP3 H144529 2.288 5.732 18.968 1.8206 -1.1621 -1.9985 +44822TIP3 H244530 2.210 5.628 18.890 0.2962 -1.4839 -0.1342 +44823TIP3 OH244531 10.757 10.602 0.653 -0.2311 0.2088 0.4504 +44823TIP3 H144532 10.806 10.595 0.572 -2.0110 -0.5683 -0.6373 +44823TIP3 H244533 10.754 10.695 0.672 -0.0323 0.4351 -0.5611 +44824TIP3 OH244534 1.705 0.743 21.274 0.3211 0.0951 0.1112 +44824TIP3 H144535 1.719 0.808 21.343 -0.3442 0.4263 -0.0585 +44824TIP3 H244536 1.681 0.663 21.321 3.5418 -0.7916 0.4913 +44825TIP3 OH244537 1.547 7.028 2.926 0.2762 -0.4479 0.1924 +44825TIP3 H144538 1.467 7.080 2.930 0.3749 -0.3592 1.4124 +44825TIP3 H244539 1.603 7.065 2.995 1.7805 0.1338 -1.2517 +44826TIP3 OH244540 4.910 4.096 3.579 0.4311 -0.3834 0.0126 +44826TIP3 H144541 4.991 4.105 3.629 0.5762 1.9821 -0.5283 +44826TIP3 H244542 4.857 4.034 3.630 1.8462 -0.5709 1.3256 +44827TIP3 OH244543 0.477 10.854 2.623 0.1653 -0.0024 0.3833 +44827TIP3 H144544 0.404 10.813 2.577 -2.1827 2.3102 1.8099 +44827TIP3 H244545 0.520 10.908 2.556 -1.4720 1.1345 0.1943 +44828TIP3 OH244546 1.002 1.732 19.496 -0.2112 0.2922 -0.0748 +44828TIP3 H144547 0.929 1.712 19.437 0.6886 2.8762 -2.2531 +44828TIP3 H244548 1.025 1.823 19.476 0.3061 1.3036 4.1932 +44829TIP3 OH244549 5.115 4.398 21.531 0.0769 -0.2699 -0.6583 +44829TIP3 H144550 5.158 4.416 21.447 -2.2408 0.0709 -1.8660 +44829TIP3 H244551 5.073 4.481 21.554 0.7327 -0.3483 0.8895 +44830TIP3 OH244552 2.222 10.292 21.945 -0.1336 -0.0345 0.6031 +44830TIP3 H144553 2.170 10.361 21.988 0.9381 0.5963 0.9424 +44830TIP3 H244554 2.159 10.224 21.924 -1.1425 0.8253 0.7481 +44831TIP3 OH244555 7.562 8.181 1.551 -0.0531 -0.3056 0.8820 +44831TIP3 H144556 7.637 8.229 1.515 -0.9102 0.2353 -0.2863 +44831TIP3 H244557 7.513 8.153 1.473 -0.9659 -0.7827 1.6151 +44832TIP3 OH244558 6.937 7.572 19.759 -0.0124 0.3482 -0.2201 +44832TIP3 H144559 6.909 7.621 19.836 -0.8848 0.8052 -0.8197 +44832TIP3 H244560 6.983 7.496 19.795 -0.2068 0.6735 0.7467 +44833TIP3 OH244561 1.249 9.548 1.526 -0.0531 0.5091 0.2514 +44833TIP3 H144562 1.228 9.641 1.518 0.4573 0.6226 0.2234 +44833TIP3 H244563 1.219 9.509 1.444 0.5103 0.7981 -0.0966 +44834TIP3 OH244564 9.593 6.312 2.609 -0.3075 -0.2475 -0.3211 +44834TIP3 H144565 9.636 6.270 2.684 1.1773 0.8918 -0.5028 +44834TIP3 H244566 9.524 6.250 2.585 2.5327 -3.3520 -1.3962 +44835TIP3 OH244567 4.011 11.513 0.927 0.0066 0.4810 -0.7469 +44835TIP3 H144568 3.938 11.509 0.866 -0.4060 0.2670 -0.2466 +44835TIP3 H244569 3.983 11.577 0.993 0.2884 0.4256 -0.5734 +44836TIP3 OH244570 9.239 3.418 19.066 -0.3494 -0.0291 0.7600 +44836TIP3 H144571 9.150 3.446 19.087 -1.3805 -1.2596 -1.5310 +44836TIP3 H244572 9.269 3.482 19.000 1.1128 1.2587 2.5804 +44837TIP3 OH244573 0.048 1.831 0.696 0.4093 0.0804 0.0231 +44837TIP3 H144574 0.062 1.841 0.602 0.7966 1.7251 0.2245 +44837TIP3 H244575 0.124 1.872 0.736 0.6269 -1.2804 1.0727 +44838TIP3 OH244576 3.748 9.912 22.007 0.0087 0.3430 0.4079 +44838TIP3 H144577 3.808 9.883 21.938 -0.9163 0.2151 -0.3678 +44838TIP3 H244578 3.700 9.984 21.967 -0.0648 0.7167 1.1686 +44839TIP3 OH244579 7.315 8.970 21.392 0.1232 -0.1156 -0.7863 +44839TIP3 H144580 7.312 8.882 21.430 -0.4883 0.5543 0.8019 +44839TIP3 H244581 7.245 8.970 21.326 -0.0075 -0.7542 -0.6553 +44840TIP3 OH244582 6.275 11.250 0.532 0.7788 0.1170 0.0240 +44840TIP3 H144583 6.229 11.329 0.504 0.6044 0.0623 0.1530 +44840TIP3 H244584 6.253 11.185 0.464 -0.9040 -0.4614 1.0458 +44841TIP3 OH244585 6.909 5.384 18.926 -0.3214 -0.5563 -0.7912 +44841TIP3 H144586 6.987 5.396 18.872 0.9979 -2.2641 0.5986 +44841TIP3 H244587 6.876 5.472 18.941 2.3498 0.4204 -0.0790 +44842TIP3 OH244588 3.830 7.891 19.015 -0.2859 0.1601 0.2821 +44842TIP3 H144589 3.832 7.795 19.012 1.5427 0.1917 -0.3548 +44842TIP3 H244590 3.754 7.915 18.961 0.7121 -0.8816 -1.6676 +44843TIP3 OH244591 8.465 4.967 21.330 0.2001 -0.4617 0.2271 +44843TIP3 H144592 8.425 5.001 21.410 -0.0024 -1.1041 0.4061 +44843TIP3 H244593 8.477 5.044 21.275 0.4169 0.0028 0.9055 +44844TIP3 OH244594 11.038 7.743 1.502 0.2210 -0.3766 0.0725 +44844TIP3 H144595 11.102 7.769 1.437 0.0842 -0.1826 0.0132 +44844TIP3 H244596 11.027 7.821 1.558 -1.0992 0.1399 -0.8398 +44845TIP3 OH244597 7.936 5.158 3.780 -0.4248 0.6387 0.4224 +44845TIP3 H144598 7.898 5.192 3.699 -1.5430 0.1016 0.7056 +44845TIP3 H244599 7.965 5.070 3.759 -1.3151 0.2533 0.7606 +44846TIP3 OH244600 4.934 4.910 0.618 -0.4869 -0.2501 0.6032 +44846TIP3 H144601 4.846 4.872 0.627 -1.1794 0.7303 -1.4378 +44846TIP3 H244602 4.954 4.901 0.525 0.8967 1.0494 0.7463 +44847TIP3 OH244603 10.997 1.130 20.831 0.4972 0.3664 0.6152 +44847TIP3 H144604 11.036 1.158 20.748 2.1496 -0.0065 1.2334 +44847TIP3 H244605 10.987 1.210 20.882 -1.8695 0.8202 -0.4145 +44848TIP3 OH244606 6.822 6.745 2.209 0.2341 -0.3166 -0.3393 +44848TIP3 H144607 6.843 6.744 2.115 1.6101 1.8754 -0.1025 +44848TIP3 H244608 6.905 6.762 2.252 -0.9256 2.3601 1.0361 +44849TIP3 OH244609 6.147 0.316 18.558 0.1190 -0.0535 0.0046 +44849TIP3 H144610 6.177 0.349 18.643 1.8513 0.1263 -0.6449 +44849TIP3 H244611 6.064 0.360 18.543 -0.2686 -0.1697 1.6494 +44850TIP3 OH244612 11.527 10.964 19.848 0.0230 -0.0098 0.7658 +44850TIP3 H144613 11.584 11.039 19.864 -1.7424 1.8331 -1.0282 +44850TIP3 H244614 11.442 10.990 19.885 -0.5003 -1.3624 0.5742 +44851TIP3 OH244615 9.259 8.840 20.506 -0.5334 -0.0188 0.0595 +44851TIP3 H144616 9.247 8.774 20.574 0.3695 0.2399 0.4872 +44851TIP3 H244617 9.286 8.919 20.553 -0.1510 0.2374 -0.5731 +44852TIP3 OH244618 11.204 6.935 21.966 0.1112 -0.6141 -0.5399 +44852TIP3 H144619 11.124 6.971 22.004 1.0793 1.3400 -0.2532 +44852TIP3 H244620 11.269 7.005 21.973 0.9132 -0.7882 -4.0467 +44853TIP3 OH244621 9.560 1.644 18.702 -0.2951 -0.4824 0.2632 +44853TIP3 H144622 9.554 1.609 18.613 -0.7121 -1.7872 0.7770 +44853TIP3 H244623 9.482 1.610 18.747 0.2382 -0.3937 1.2941 +44854TIP3 OH244624 3.980 3.601 1.919 -0.1605 0.1936 -0.0182 +44854TIP3 H144625 3.918 3.556 1.861 1.1433 -0.4211 -0.9740 +44854TIP3 H244626 3.938 3.685 1.939 -0.9572 0.1057 -1.2394 +44855TIP3 OH244627 2.832 1.612 3.034 -0.2040 -0.5401 -0.5234 +44855TIP3 H144628 2.898 1.624 2.965 -2.1455 0.4079 -2.3156 +44855TIP3 H244629 2.748 1.628 2.990 -1.6230 -1.2403 1.7791 +44856TIP3 OH244630 2.787 9.492 0.817 0.1103 0.2062 -0.0293 +44856TIP3 H144631 2.819 9.537 0.739 0.8471 -0.0917 0.0856 +44856TIP3 H244632 2.744 9.560 0.869 -1.7013 0.1324 -1.3499 +44857TIP3 OH244633 4.252 4.186 19.723 -0.0396 0.0384 -0.0010 +44857TIP3 H144634 4.180 4.123 19.716 0.9896 -1.1214 -0.3056 +44857TIP3 H244635 4.256 4.208 19.816 -0.3104 -0.4667 0.1339 +44858TIP3 OH244636 7.136 4.597 1.655 0.0389 0.4560 0.1948 +44858TIP3 H144637 7.133 4.550 1.738 -2.1346 -1.1397 -0.6769 +44858TIP3 H244638 7.199 4.668 1.669 -0.0595 0.0840 3.0729 +44859TIP3 OH244639 3.276 6.389 0.784 -0.8121 -0.3416 -0.5073 +44859TIP3 H144640 3.248 6.466 0.734 -1.6969 -0.4272 -0.1680 +44859TIP3 H244641 3.261 6.315 0.725 -0.3591 -0.3026 -0.6793 +44860TIP3 OH244642 9.049 2.523 20.969 0.3284 0.0537 0.6634 +44860TIP3 H144643 9.102 2.540 21.046 -1.1425 1.6958 1.3654 +44860TIP3 H244644 9.021 2.432 20.979 1.6097 -0.3180 1.1046 +44861TIP3 OH244645 4.641 4.737 1.857 -0.3562 -0.0372 -0.4111 +44861TIP3 H144646 4.710 4.784 1.809 1.2323 -1.5789 0.2365 +44861TIP3 H244647 4.577 4.805 1.879 0.7163 1.3806 -1.4463 +44862TIP3 OH244648 10.243 0.579 20.452 -0.2224 -0.1183 0.2765 +44862TIP3 H144649 10.301 0.611 20.521 0.0216 -1.1401 0.5764 +44862TIP3 H244650 10.302 0.559 20.379 0.0203 -2.2672 0.9847 +44863TIP3 OH244651 2.102 8.428 2.103 -0.2350 -0.1634 -0.1101 +44863TIP3 H144652 2.126 8.481 2.179 0.4113 0.6154 -0.8361 +44863TIP3 H244653 2.046 8.359 2.139 2.1418 -1.4273 1.5306 +44864TIP3 OH244654 8.778 9.812 19.038 -0.1128 0.0669 0.3803 +44864TIP3 H144655 8.835 9.741 19.068 1.8168 1.2036 -0.4244 +44864TIP3 H244656 8.837 9.874 18.995 -2.2354 0.4085 -2.2526 +44865TIP3 OH244657 7.819 2.863 1.350 -0.1519 -0.2170 0.7693 +44865TIP3 H144658 7.835 2.825 1.437 1.7966 -1.2485 0.0083 +44865TIP3 H244659 7.869 2.808 1.290 0.4650 1.8823 -0.7390 +44866TIP3 OH244660 11.145 5.977 20.017 -0.4692 -0.0538 0.0299 +44866TIP3 H144661 11.146 5.913 20.088 0.1229 0.6688 0.6998 +44866TIP3 H244662 11.236 6.008 20.011 -0.2054 -1.0343 -1.9412 +44867TIP3 OH244663 9.791 6.918 19.202 -0.4954 0.2158 -0.3159 +44867TIP3 H144664 9.791 6.830 19.165 0.7859 0.3839 -0.7651 +44867TIP3 H244665 9.801 6.976 19.126 1.2834 0.6030 0.1594 +44868TIP3 OH244666 6.616 7.482 1.523 -0.0765 0.1081 0.6214 +44868TIP3 H144667 6.540 7.425 1.509 0.4445 -0.0295 -2.0504 +44868TIP3 H244668 6.690 7.422 1.530 0.0296 0.3247 1.4805 +44869TIP3 OH244669 6.754 7.789 19.208 0.0838 0.2305 0.3915 +44869TIP3 H144670 6.773 7.875 19.247 -1.0614 -0.0365 1.5872 +44869TIP3 H244671 6.665 7.769 19.237 0.0046 -0.9692 -0.6251 +44870TIP3 OH244672 3.277 8.973 18.642 -0.6619 0.4837 0.0760 +44870TIP3 H144673 3.247 8.952 18.731 1.4269 1.4393 1.0915 +44870TIP3 H244674 3.316 8.892 18.610 -0.8603 0.2997 0.3019 +44871TIP3 OH244675 8.980 4.081 20.612 0.3791 -0.0148 -0.1406 +44871TIP3 H144676 8.963 4.059 20.703 0.1664 0.3378 -0.0938 +44871TIP3 H244677 9.048 4.148 20.616 1.0287 -0.6550 -0.2782 +44872TIP3 OH244678 8.091 3.898 22.512 0.2251 0.4579 0.1141 +44872TIP3 H144679 8.053 3.895 22.425 1.8008 -0.8989 -0.5940 +44872TIP3 H244680 8.034 3.843 22.565 -0.8249 1.4089 -0.0046 +44873TIP3 OH244681 11.226 7.174 1.975 0.5566 -0.6573 -0.2163 +44873TIP3 H144682 11.155 7.226 2.014 1.4101 0.4084 -0.0229 +44873TIP3 H244683 11.184 7.124 1.905 -0.5948 -0.9290 0.6419 +44874TIP3 OH244684 5.548 2.710 0.518 -0.2642 -0.1038 0.2088 +44874TIP3 H144685 5.595 2.715 0.434 0.1007 2.6402 0.4907 +44874TIP3 H244686 5.553 2.618 0.543 0.7634 -0.7555 -2.1288 +44875TIP3 OH244687 1.846 5.668 19.560 0.4410 -0.1770 -0.0857 +44875TIP3 H144688 1.928 5.623 19.537 0.6531 -0.3209 0.9182 +44875TIP3 H244689 1.866 5.761 19.548 1.1130 -0.1396 1.2343 +44876TIP3 OH244690 5.791 2.748 0.297 -0.0354 0.7650 0.0045 +44876TIP3 H144691 5.750 2.693 0.363 -1.3433 2.2938 0.5161 +44876TIP3 H244692 5.829 2.686 0.234 1.3088 -0.7398 2.1561 +44877TIP3 OH244693 6.652 6.228 1.363 0.0246 -0.2541 0.0697 +44877TIP3 H144694 6.634 6.149 1.311 -1.9019 0.0376 0.2218 +44877TIP3 H244695 6.702 6.195 1.438 -1.1072 -1.4401 0.3562 +44878TIP3 OH244696 0.946 4.613 2.862 0.2856 -0.2314 -0.1603 +44878TIP3 H144697 0.969 4.682 2.799 0.2719 -0.2401 -0.1746 +44878TIP3 H244698 1.029 4.593 2.905 -0.0818 1.3275 1.3835 +44879TIP3 OH244699 10.503 0.039 19.774 0.4551 -0.0369 0.2840 +44879TIP3 H144700 10.491 0.042 19.868 -1.5140 0.8280 0.0410 +44879TIP3 H244701 10.415 0.032 19.738 1.1743 -0.6399 -1.5000 +44880TIP3 OH244702 2.761 2.445 1.055 0.3327 0.6173 -0.2983 +44880TIP3 H144703 2.699 2.505 1.013 1.5200 1.3030 -1.1034 +44880TIP3 H244704 2.813 2.409 0.983 0.8530 0.0103 0.3610 +44881TIP3 OH244705 4.237 5.499 22.506 -0.1490 0.0846 -0.3642 +44881TIP3 H144706 4.212 5.511 22.415 -1.6362 0.7546 0.1050 +44881TIP3 H244707 4.157 5.517 22.556 0.7976 0.4063 1.1049 +44882TIP3 OH244708 7.696 0.036 21.084 0.5371 -0.0596 -1.1475 +44882TIP3 H144709 7.693 0.131 21.084 1.0749 -0.0380 -0.4751 +44882TIP3 H244710 7.712 0.012 20.992 2.2034 0.5688 -1.0467 +44883TIP3 OH244711 2.852 1.777 1.051 -0.0283 -0.1132 -0.7065 +44883TIP3 H144712 2.859 1.719 0.975 0.2777 1.5478 -2.0142 +44883TIP3 H244713 2.858 1.719 1.127 1.3722 -1.6674 -1.9293 +44884TIP3 OH244714 2.785 1.901 2.512 -0.1868 0.1088 -0.3783 +44884TIP3 H144715 2.750 1.966 2.451 -0.3439 0.6602 0.2774 +44884TIP3 H244716 2.872 1.880 2.478 -0.8430 -0.7307 -1.6217 +44885TIP3 OH244717 8.277 0.468 20.032 -0.2362 -0.5885 0.6802 +44885TIP3 H144718 8.246 0.558 20.019 -0.0417 -0.5260 0.6374 +44885TIP3 H244719 8.362 0.466 19.987 -0.0211 -0.6588 1.0805 +44886TIP3 OH244720 6.402 3.325 1.920 -0.4473 -0.0286 -0.4964 +44886TIP3 H144721 6.437 3.377 1.993 0.7091 -0.3494 -0.8027 +44886TIP3 H244722 6.480 3.295 1.873 -1.1524 -0.7354 -1.2329 +44887TIP3 OH244723 10.904 10.227 0.201 0.3835 0.1686 0.1243 +44887TIP3 H144724 10.878 10.139 0.174 -1.7933 0.9333 -0.4519 +44887TIP3 H244725 10.936 10.216 0.291 -0.6763 -1.0754 0.3714 +44888TIP3 OH244726 5.503 8.582 21.083 0.1914 -0.1548 -0.3955 +44888TIP3 H144727 5.409 8.570 21.067 -0.1795 -0.8059 1.9402 +44888TIP3 H244728 5.534 8.494 21.106 1.7604 -0.2700 -2.6667 +44889TIP3 OH244729 5.394 4.132 21.779 -0.7968 0.2478 -0.4837 +44889TIP3 H144730 5.411 4.097 21.867 -2.5067 1.2957 0.3152 +44889TIP3 H244731 5.441 4.216 21.778 1.6106 -1.0200 -1.6657 +44890TIP3 OH244732 1.969 0.183 22.157 0.1135 -0.5085 0.2736 +44890TIP3 H144733 2.018 0.146 22.083 0.3857 0.5864 -0.1211 +44890TIP3 H244734 1.980 0.120 22.227 2.7366 -0.0187 0.4221 +44891TIP3 OH244735 3.455 11.141 2.756 1.2022 0.2849 0.4048 +44891TIP3 H144736 3.436 11.050 2.731 0.1342 0.9878 -1.5489 +44891TIP3 H244737 3.411 11.152 2.840 -0.4640 -0.4324 -0.3184 +44892TIP3 OH244738 8.547 11.363 19.491 -0.1017 -0.1703 0.1433 +44892TIP3 H144739 8.597 11.361 19.409 1.0744 -0.7152 0.8457 +44892TIP3 H244740 8.483 11.433 19.479 1.3077 1.0545 -0.5165 +44893TIP3 OH244741 11.371 3.833 20.971 -0.2602 -0.1287 0.3112 +44893TIP3 H144742 11.339 3.824 21.061 -0.7777 -0.4415 0.0987 +44893TIP3 H244743 11.416 3.917 20.970 -0.5755 0.0498 0.7645 +44894TIP3 OH244744 1.423 0.261 18.847 0.5141 -0.0726 0.9246 +44894TIP3 H144745 1.397 0.353 18.856 -0.1593 -0.3660 2.2493 +44894TIP3 H244746 1.350 0.220 18.800 1.2693 0.2405 -0.5870 +44895TIP3 OH244747 4.791 3.981 2.360 -0.5133 -0.2323 0.2218 +44895TIP3 H144748 4.807 4.027 2.278 0.0408 -0.9412 -0.0796 +44895TIP3 H244749 4.857 4.014 2.420 -0.4733 -0.2248 0.1740 +44896TIP3 OH244750 6.916 5.151 21.361 -0.5784 -0.5257 0.0279 +44896TIP3 H144751 6.877 5.064 21.354 -1.9056 0.1166 -1.1340 +44896TIP3 H244752 6.969 5.147 21.441 -0.2431 -2.5121 -0.2314 +44897TIP3 OH244753 1.187 11.452 21.525 -0.0947 -0.5374 0.1835 +44897TIP3 H144754 1.237 11.534 21.528 -2.0650 0.7208 0.0086 +44897TIP3 H244755 1.204 11.412 21.610 0.2006 0.4848 0.6329 +44898TIP3 OH244756 5.168 2.975 2.194 -0.4058 0.0332 -0.2962 +44898TIP3 H144757 5.169 2.965 2.099 -2.2207 -1.6089 -0.2107 +44898TIP3 H244758 5.170 3.069 2.208 0.4101 0.3081 -1.9148 +44899TIP3 OH244759 2.193 10.178 8.641 0.4310 -0.1367 -0.2418 +44899TIP3 H144760 2.225 10.189 8.552 -0.7848 2.2628 -0.4685 +44899TIP3 H244761 2.236 10.249 8.690 -1.4359 0.7040 0.2776 +44900TIP3 OH244762 0.384 5.609 20.781 0.2560 -0.5080 0.2108 +44900TIP3 H144763 0.439 5.658 20.842 -1.4805 0.3999 1.1486 +44900TIP3 H244764 0.373 5.668 20.706 -0.3814 -0.1857 0.5510 +44901TIP3 OH244765 9.077 3.654 3.956 0.1610 0.0889 0.3689 +44901TIP3 H144766 9.104 3.683 4.043 0.8045 -1.6376 0.7991 +44901TIP3 H244767 9.085 3.559 3.960 -2.1855 -0.2261 -0.8010 +44902TIP3 OH244768 7.953 6.675 2.901 0.0456 0.2062 -0.3375 +44902TIP3 H144769 7.903 6.756 2.906 0.3779 0.4270 -0.5605 +44902TIP3 H244770 7.906 6.622 2.836 0.2018 0.4829 -0.6755 +44903TIP3 OH244771 0.914 10.730 1.152 0.0795 0.0319 0.1360 +44903TIP3 H144772 0.889 10.791 1.222 -0.8563 -0.6532 0.4249 +44903TIP3 H244773 1.008 10.744 1.140 0.3386 -0.0875 1.7796 +44904TIP3 OH244774 3.010 1.982 20.003 0.1014 -0.4801 0.8835 +44904TIP3 H144775 3.013 2.077 19.989 -0.9902 -0.4283 0.9582 +44904TIP3 H244776 2.921 1.965 20.031 0.3336 -1.5196 1.0044 +44905TIP3 OH244777 7.936 5.144 11.559 0.1093 -0.3491 0.4163 +44905TIP3 H144778 7.893 5.102 11.485 -2.5405 -2.0309 2.7148 +44905TIP3 H244779 8.028 5.118 11.551 -0.3160 -1.4312 -1.6377 +44906TIP3 OH244780 0.197 2.514 19.443 -0.0384 -0.6529 -0.0200 +44906TIP3 H144781 0.102 2.508 19.457 -0.3262 2.9886 0.5016 +44906TIP3 H244782 0.230 2.564 19.517 1.4842 2.2594 -2.4626 +44907TIP3 OH244783 9.364 0.140 20.391 -0.2595 -0.1660 0.2124 +44907TIP3 H144784 9.409 0.086 20.455 1.5587 1.2680 0.2323 +44907TIP3 H244785 9.412 0.126 20.309 -0.7350 0.2310 -0.1440 +44908TIP3 OH244786 3.990 8.156 20.799 0.5095 -0.2163 0.3949 +44908TIP3 H144787 3.960 8.192 20.883 1.1140 2.1542 -0.3447 +44908TIP3 H244788 4.085 8.169 20.800 0.2937 2.0568 -1.5711 +44909TIP3 OH244789 4.594 1.882 0.468 0.3290 -0.7757 -0.5189 +44909TIP3 H144790 4.648 1.887 0.547 -0.0534 1.8827 -0.3344 +44909TIP3 H244791 4.590 1.972 0.436 -0.5385 -1.5783 -2.9107 +44910TIP3 OH244792 2.102 8.631 0.200 0.3210 -0.5987 -0.2251 +44910TIP3 H144793 2.055 8.683 0.135 0.4221 -1.1071 -0.7137 +44910TIP3 H244794 2.105 8.686 0.278 0.1690 0.0037 -0.6425 +44911TIP3 OH244795 7.653 7.021 2.723 0.1059 -0.1492 -0.9720 +44911TIP3 H144796 7.569 7.019 2.768 0.3692 2.2156 -0.2314 +44911TIP3 H244797 7.634 6.990 2.635 -1.2534 -0.9516 -0.4233 +44912TIP3 OH244798 10.307 4.290 22.029 0.6347 -0.4951 0.1646 +44912TIP3 H144799 10.350 4.206 22.011 2.3058 0.5216 -0.7986 +44912TIP3 H244800 10.310 4.299 22.124 1.6398 -0.9162 0.1806 +44913TIP3 OH244801 8.513 8.213 3.589 0.3705 -0.3526 1.1630 +44913TIP3 H144802 8.454 8.223 3.664 0.7097 0.9189 1.2830 +44913TIP3 H244803 8.455 8.218 3.513 0.2791 0.7874 1.2836 +44914TIP3 OH244804 9.495 6.698 0.877 0.1867 -0.2938 -0.3471 +44914TIP3 H144805 9.447 6.623 0.842 1.2147 -0.6087 -1.1452 +44914TIP3 H244806 9.449 6.721 0.957 -0.4255 -1.4966 -0.3348 +44915TIP3 OH244807 0.693 3.166 12.481 0.0077 -0.1767 0.3798 +44915TIP3 H144808 0.692 3.168 12.577 0.5027 0.1326 0.3828 +44915TIP3 H244809 0.748 3.091 12.460 3.0919 1.9226 0.3761 +44916TIP3 OH244810 5.707 6.477 20.148 0.4140 0.0868 -0.5187 +44916TIP3 H144811 5.684 6.434 20.231 0.5367 0.7772 -0.1219 +44916TIP3 H244812 5.744 6.406 20.095 -1.1285 -0.7150 -0.5896 +44917TIP3 OH244813 0.697 5.001 18.076 0.3474 0.1049 0.0764 +44917TIP3 H144814 0.731 5.053 18.149 0.2132 0.1992 0.0725 +44917TIP3 H244815 0.688 4.912 18.112 -0.5571 0.3303 0.4438 +44918TIP3 OH244816 7.440 0.546 2.002 -0.2108 0.6097 -0.2461 +44918TIP3 H144817 7.480 0.465 1.968 0.0748 0.3638 0.6473 +44918TIP3 H244818 7.368 0.564 1.942 0.6952 0.5768 -1.3862 +44919TIP3 OH244819 10.651 3.120 21.926 -0.0848 -0.3118 -0.3746 +44919TIP3 H144820 10.709 3.117 22.002 0.7149 -0.6782 -0.9777 +44919TIP3 H244821 10.708 3.145 21.853 -0.7850 -0.2123 -0.8980 +44920TIP3 OH244822 10.641 11.368 20.990 -0.5688 -0.3273 -0.1613 +44920TIP3 H144823 10.673 11.279 20.973 0.9952 0.1049 0.3601 +44920TIP3 H244824 10.713 11.425 20.963 -0.4718 0.6492 1.9445 +44921TIP3 OH244825 3.855 9.138 19.942 -0.0169 -0.3490 -0.2779 +44921TIP3 H144826 3.891 9.176 20.022 -0.0998 -0.4749 -0.1818 +44921TIP3 H244827 3.793 9.203 19.910 1.5817 0.7129 -1.4209 +44922TIP3 OH244828 1.855 2.451 0.904 -0.0905 -0.3087 -0.2962 +44922TIP3 H144829 1.857 2.532 0.954 0.0473 0.3218 -1.3039 +44922TIP3 H244830 1.880 2.383 0.967 1.6462 0.6570 0.1220 +44923TIP3 OH244831 7.923 0.018 0.024 -0.3961 -0.4724 0.3699 +44923TIP3 H144832 7.913 0.050 0.114 -1.7003 0.5225 -0.0892 +44923TIP3 H244833 7.845 -0.035 0.009 -1.3121 1.1049 -0.8236 +44924TIP3 OH244834 7.771 7.599 2.958 0.0634 0.6620 0.6106 +44924TIP3 H144835 7.797 7.687 2.982 0.6873 0.9822 -1.0715 +44924TIP3 H244836 7.788 7.594 2.864 -0.1923 -1.1661 0.6232 +44925TIP3 OH244837 3.145 0.665 3.084 -0.1474 -0.2372 -0.2437 +44925TIP3 H144838 3.073 0.608 3.112 -0.0383 0.1809 0.9494 +44925TIP3 H244839 3.182 0.698 3.166 1.3610 -0.3807 -0.8462 +44926TIP3 OH244840 1.107 11.037 19.180 -0.3124 0.3519 -0.4737 +44926TIP3 H144841 1.024 11.029 19.132 0.7026 -1.1067 -2.0872 +44926TIP3 H244842 1.163 11.088 19.123 -0.1053 1.5109 0.7023 +44927TIP3 OH244843 8.149 11.467 19.807 -0.1232 0.5029 -0.1003 +44927TIP3 H144844 8.110 11.384 19.780 -1.2956 1.2844 -0.8884 +44927TIP3 H244845 8.227 11.441 19.856 -0.6514 -1.0680 -0.0137 +44928TIP3 OH244846 6.623 4.610 20.027 -0.0758 0.0804 -0.6297 +44928TIP3 H144847 6.684 4.662 20.079 -2.1942 1.7894 0.3074 +44928TIP3 H244848 6.674 4.582 19.951 1.7840 1.6459 -0.0358 +44929TIP3 OH244849 2.005 10.736 22.267 -0.9757 -0.4166 0.3811 +44929TIP3 H144850 1.958 10.665 22.312 -1.0884 -1.1502 -0.8686 +44929TIP3 H244851 1.984 10.724 22.175 3.5991 -2.3885 -0.6939 +44930TIP3 OH244852 8.514 2.938 1.886 0.5529 -0.8313 -0.3667 +44930TIP3 H144853 8.586 2.972 1.940 -0.0406 -0.9417 0.5102 +44930TIP3 H244854 8.551 2.933 1.798 1.5905 -0.7766 0.0480 +44931TIP3 OH244855 5.939 6.472 19.939 -0.2525 0.3616 -0.0860 +44931TIP3 H144856 5.901 6.387 19.957 -2.2633 1.2014 -0.1261 +44931TIP3 H244857 5.967 6.468 19.847 -1.9256 0.2784 -0.6157 +44932TIP3 OH244858 10.785 9.696 19.809 -0.0919 -0.7830 -0.0560 +44932TIP3 H144859 10.829 9.622 19.767 0.5967 0.2007 -1.1322 +44932TIP3 H244860 10.695 9.666 19.823 0.5356 -2.3388 0.9143 +44933TIP3 OH244861 2.300 0.923 1.248 -0.0602 0.4719 -0.0790 +44933TIP3 H144862 2.242 0.961 1.182 -0.3434 0.2026 0.0090 +44933TIP3 H244863 2.387 0.927 1.210 0.0979 2.2684 0.3898 +44934TIP3 OH244864 1.654 8.874 2.748 0.1448 -0.5163 -0.1608 +44934TIP3 H144865 1.693 8.948 2.795 0.2253 -0.8635 0.3213 +44934TIP3 H244866 1.660 8.899 2.656 0.1211 0.1048 0.0016 +44935TIP3 OH244867 6.048 3.075 19.283 -0.5030 0.2127 0.3225 +44935TIP3 H144868 6.143 3.077 19.295 -0.3919 -0.8196 -0.2762 +44935TIP3 H244869 6.017 3.152 19.330 0.4391 -0.5535 2.3490 +44936TIP3 OH244870 2.300 1.403 2.824 -0.7235 0.4847 -0.1050 +44936TIP3 H144871 2.239 1.408 2.750 0.0792 -0.0681 -0.8212 +44936TIP3 H244872 2.326 1.493 2.840 0.0781 0.4847 -1.3433 +44937TIP3 OH244873 1.194 0.464 21.103 -0.6270 0.4367 0.0633 +44937TIP3 H144874 1.194 0.557 21.080 0.4325 0.8680 1.6011 +44937TIP3 H244875 1.137 0.458 21.179 1.7546 0.4762 1.9863 +44938TIP3 OH244876 5.337 10.345 19.616 0.3447 -0.5974 -0.3100 +44938TIP3 H144877 5.372 10.282 19.679 -0.0754 -0.8057 -0.2885 +44938TIP3 H244878 5.269 10.298 19.569 -0.0594 -0.1251 -0.2085 +44939TIP3 OH244879 1.425 9.693 1.117 0.4261 0.3562 -0.5955 +44939TIP3 H144880 1.391 9.778 1.090 -0.6255 -0.4185 -1.8426 +44939TIP3 H244881 1.520 9.707 1.125 0.5930 1.1324 -3.0463 +44940TIP3 OH244882 3.647 8.178 21.924 0.4353 -0.4458 0.5697 +44940TIP3 H144883 3.678 8.268 21.923 0.5674 -0.4703 1.4577 +44940TIP3 H244884 3.639 8.156 22.017 -3.1489 -0.1277 0.4767 +44941TIP3 OH244885 6.727 8.956 2.142 -0.3564 0.1147 -0.1896 +44941TIP3 H144886 6.810 9.004 2.137 0.0069 -0.2771 1.4674 +44941TIP3 H244887 6.754 8.864 2.137 -0.9309 0.0101 -2.0233 +44942TIP3 OH244888 5.619 0.475 0.917 0.2680 -0.0522 -0.1741 +44942TIP3 H144889 5.690 0.456 0.978 0.8020 0.7538 -0.5386 +44942TIP3 H244890 5.588 0.388 0.890 0.1687 -0.4231 1.0478 +44943TIP3 OH244891 6.538 4.818 3.750 -0.1078 0.0690 0.0617 +44943TIP3 H144892 6.621 4.812 3.703 -1.1706 -2.9823 -1.7153 +44943TIP3 H244893 6.542 4.749 3.816 -0.8741 0.5382 0.6168 +44944TIP3 OH244894 1.993 7.225 1.980 0.1475 0.3262 0.0575 +44944TIP3 H144895 1.983 7.284 2.054 0.6169 -0.8550 1.0899 +44944TIP3 H244896 2.026 7.281 1.909 -0.2335 1.4545 0.7501 +44945TIP3 OH244897 1.560 9.117 22.394 0.0619 -0.0215 -0.0024 +44945TIP3 H144898 1.476 9.078 22.369 0.6289 -1.2244 -0.1126 +44945TIP3 H244899 1.545 9.211 22.389 -1.0858 -0.2167 -0.6953 +44946TIP3 OH244900 2.203 4.125 3.827 0.1049 0.2460 0.5178 +44946TIP3 H144901 2.210 4.038 3.789 2.7593 -0.1982 1.7729 +44946TIP3 H244902 2.230 4.114 3.918 -0.8594 2.1636 1.1113 +44947TIP3 OH244903 2.531 4.161 0.875 -0.2978 0.1615 -0.0042 +44947TIP3 H144904 2.603 4.113 0.915 1.2734 0.6427 -2.0892 +44947TIP3 H244905 2.536 4.248 0.914 -1.6943 -0.6072 2.0538 +44948TIP3 OH244906 7.990 1.446 22.366 -0.2852 -0.1321 -0.2745 +44948TIP3 H144907 7.919 1.476 22.422 -0.5152 -1.9396 0.4696 +44948TIP3 H244908 7.979 1.351 22.361 1.1356 -0.2784 -1.4601 +44949TIP3 OH244909 4.451 1.773 21.430 0.1620 -0.5978 -0.2676 +44949TIP3 H144910 4.430 1.680 21.422 1.8530 -0.9345 -1.4752 +44949TIP3 H244911 4.524 1.775 21.492 -0.5768 0.0588 0.5999 +44950TIP3 OH244912 2.031 10.827 19.855 -0.3367 0.1040 -0.1496 +44950TIP3 H144913 2.063 10.858 19.940 0.0428 0.5297 -0.4390 +44950TIP3 H244914 1.980 10.749 19.875 1.6437 -1.1588 0.2510 +44951TIP3 OH244915 11.250 9.596 3.218 0.1448 0.5609 -0.1792 +44951TIP3 H144916 11.201 9.669 3.256 1.6885 1.0100 1.0645 +44951TIP3 H244917 11.264 9.537 3.292 -0.4304 -0.6660 -1.0098 +44952TIP3 OH244918 6.650 1.666 0.549 -0.0371 0.5816 -0.1152 +44952TIP3 H144919 6.727 1.683 0.494 -1.1049 0.3155 -1.7637 +44952TIP3 H244920 6.656 1.731 0.619 0.7398 1.7916 -1.2402 +44953TIP3 OH244921 10.058 7.667 0.698 0.1430 0.3889 -0.2850 +44953TIP3 H144922 9.971 7.638 0.725 1.1658 -0.9256 1.8796 +44953TIP3 H244923 10.110 7.586 0.692 2.0040 1.3341 1.6579 +44954TIP3 OH244924 10.589 10.002 21.134 -0.4565 0.6920 0.0588 +44954TIP3 H144925 10.585 9.995 21.230 1.7496 -0.2126 0.1345 +44954TIP3 H244926 10.517 9.946 21.103 1.6049 -2.9667 1.2002 +44955TIP3 OH244927 4.310 11.471 21.732 -0.2659 0.3659 0.1034 +44955TIP3 H144928 4.260 11.392 21.710 -1.3657 0.9163 0.5089 +44955TIP3 H244929 4.265 11.506 21.810 -0.3437 1.8459 -0.5735 +44956TIP3 OH244930 5.538 3.494 21.049 -0.3653 0.1474 -0.0554 +44956TIP3 H144931 5.537 3.465 21.141 1.1589 -2.6726 -0.7831 +44956TIP3 H244932 5.447 3.485 21.020 -0.2989 -2.4872 0.3002 +44957TIP3 OH244933 11.435 5.501 20.288 -0.5121 0.2077 -0.6329 +44957TIP3 H144934 11.436 5.591 20.322 -1.4526 -0.3081 0.8648 +44957TIP3 H244935 11.507 5.458 20.334 0.1259 0.2568 -1.5693 +44958TIP3 OH244936 5.792 4.170 19.229 -0.2310 -0.0639 -0.6056 +44958TIP3 H144937 5.750 4.088 19.201 -0.1980 0.3889 -2.0543 +44958TIP3 H244938 5.740 4.199 19.304 -1.1379 -0.6722 -0.9774 +44959TIP3 OH244939 6.127 1.232 20.942 -0.3155 -0.2376 -0.5598 +44959TIP3 H144940 6.175 1.199 21.018 -2.4988 0.3030 1.1654 +44959TIP3 H244941 6.039 1.194 20.951 -1.2753 1.5971 -1.5771 +44960TIP3 OH244942 4.875 0.127 22.472 0.1302 -0.5927 0.3770 +44960TIP3 H144943 4.898 0.123 22.565 -1.0332 1.9341 0.8466 +44960TIP3 H244944 4.783 0.155 22.471 -0.0629 -1.1605 -1.5449 +44961TIP3 OH244945 1.875 2.533 20.560 0.3769 0.9055 -0.1010 +44961TIP3 H144946 1.889 2.481 20.639 -0.4294 1.3519 0.3435 +44961TIP3 H244947 1.853 2.469 20.493 3.5604 0.2158 -0.6638 +44962TIP3 OH244948 7.155 8.381 21.032 -0.6915 -0.2160 0.0319 +44962TIP3 H144949 7.089 8.312 21.041 -0.5159 -0.3294 0.4535 +44962TIP3 H244950 7.191 8.391 21.120 -0.0478 -0.2454 -0.2247 +44963TIP3 OH244951 1.397 2.413 3.696 0.2506 0.0850 -0.4255 +44963TIP3 H144952 1.432 2.408 3.785 -0.1019 -0.9325 -0.3354 +44963TIP3 H244953 1.471 2.440 3.642 0.4235 0.8832 0.1980 +44964TIP3 OH244954 7.347 11.434 20.241 0.0099 -0.1318 0.0069 +44964TIP3 H144955 7.419 11.397 20.293 2.7456 2.4073 -1.6523 +44964TIP3 H244956 7.379 11.430 20.151 -2.1069 0.8299 -0.8429 +44965TIP3 OH244957 10.512 11.077 3.114 -0.1856 -0.6036 -0.2245 +44965TIP3 H144958 10.484 11.016 3.182 -1.4207 1.5531 1.3248 +44965TIP3 H244959 10.543 11.154 3.162 -1.4573 1.1588 -2.0628 +44966TIP3 OH244960 6.506 6.961 1.686 -0.6072 -0.0638 -0.2157 +44966TIP3 H144961 6.461 6.927 1.608 -1.1749 0.6865 -0.2244 +44966TIP3 H244962 6.540 6.883 1.729 -1.9122 -0.6631 -0.2113 +44967TIP3 OH244963 0.189 9.074 2.032 -0.4123 0.0726 -0.6513 +44967TIP3 H144964 0.152 9.028 2.107 1.9126 1.5635 1.5884 +44967TIP3 H244965 0.238 9.007 1.984 1.8517 -0.2029 1.8249 +44968TIP3 OH244966 7.774 3.787 21.228 -0.3641 0.1753 0.3593 +44968TIP3 H144967 7.806 3.724 21.292 0.9504 1.7921 1.3969 +44968TIP3 H244968 7.712 3.738 21.173 -0.2300 -1.6812 1.7928 +44969TIP3 OH244969 6.454 5.044 0.375 0.1479 -0.1795 -0.0503 +44969TIP3 H144970 6.476 5.128 0.336 1.9054 -0.9194 -0.7641 +44969TIP3 H244971 6.428 5.065 0.465 -2.4705 1.3983 -1.0460 +44970TIP3 OH244972 2.826 2.829 1.182 -0.1363 0.0348 0.4273 +44970TIP3 H144973 2.903 2.793 1.139 -0.4008 -0.5658 0.4338 +44970TIP3 H244974 2.835 2.924 1.175 -0.5005 -0.0392 -1.5546 +44971TIP3 OH244975 0.044 8.050 0.448 0.1074 0.1042 -0.1334 +44971TIP3 H144976 0.050 8.069 0.542 -3.0343 -2.8231 0.8829 +44971TIP3 H244977 0.089 7.966 0.439 -1.1546 -0.5251 -0.8248 +44972TIP3 OH244978 7.370 8.179 2.314 0.1285 0.6428 -0.2375 +44972TIP3 H144979 7.462 8.170 2.289 0.3866 1.2777 0.4278 +44972TIP3 H244980 7.369 8.160 2.408 -1.1301 -3.7372 -0.8992 +44973TIP3 OH244981 5.170 4.480 18.979 -0.1339 -0.0519 -0.1995 +44973TIP3 H144982 5.231 4.420 18.936 1.4605 -0.0942 1.9536 +44973TIP3 H244983 5.146 4.435 19.060 -1.3761 0.8885 -0.0299 +44974TIP3 OH244984 10.167 11.436 0.741 -0.2518 0.1245 -0.5274 +44974TIP3 H144985 10.196 11.429 0.832 -0.0404 -0.2515 -0.6246 +44974TIP3 H244986 10.085 11.388 0.739 -0.1594 -0.0315 -0.5792 +44975TIP3 OH244987 4.401 1.981 2.197 -0.0354 -0.4978 -0.1860 +44975TIP3 H144988 4.408 2.032 2.116 2.1362 -0.3816 0.0194 +44975TIP3 H244989 4.349 2.036 2.255 1.8141 1.3345 -0.1409 +44976TIP3 OH244990 2.830 2.214 0.482 -0.1164 -0.0577 0.4080 +44976TIP3 H144991 2.738 2.188 0.482 -0.4852 1.1840 0.1897 +44976TIP3 H244992 2.863 2.191 0.396 -0.1549 -0.7253 0.5713 +44977TIP3 OH244993 7.104 6.417 21.702 -0.2948 0.4801 0.2298 +44977TIP3 H144994 7.083 6.402 21.610 -2.4254 0.1205 0.7174 +44977TIP3 H244995 7.114 6.512 21.709 -0.6825 0.5622 -0.2799 +44978TIP3 OH244996 6.779 6.471 20.658 0.2078 0.2008 -0.2281 +44978TIP3 H144997 6.754 6.550 20.706 2.8970 0.3427 1.0984 +44978TIP3 H244998 6.778 6.499 20.566 0.3803 1.5682 0.1569 +44979TIP3 OH244999 8.820 3.334 22.358 -0.0141 -0.1785 -0.3248 +44979TIP3 H145000 8.896 3.369 22.311 -0.4225 0.0722 -0.7952 +44979TIP3 H245001 8.744 3.374 22.316 -0.4855 -1.4855 -0.7557 +44980TIP3 OH245002 4.307 1.065 21.491 -0.1623 0.1048 -0.1383 +44980TIP3 H145003 4.255 1.047 21.413 -0.3591 4.2674 -1.1612 +44980TIP3 H245004 4.398 1.065 21.460 -0.3050 2.9475 -0.7908 +44981TIP3 OH245005 7.851 10.016 20.091 0.2076 -0.3117 0.5102 +44981TIP3 H145006 7.838 10.098 20.043 -1.0840 -0.2716 0.8853 +44981TIP3 H245007 7.816 9.948 20.032 0.5349 -0.5030 0.5338 +44982TIP3 OH245008 2.539 6.997 20.435 0.2432 -0.1404 -0.1767 +44982TIP3 H145009 2.603 7.001 20.364 1.5075 -2.0459 0.7468 +44982TIP3 H245010 2.500 6.910 20.427 -0.4225 0.0525 0.7737 +44983TIP3 OH245011 3.600 0.342 0.874 0.2931 -0.2674 -0.2172 +44983TIP3 H145012 3.508 0.336 0.902 0.2997 -1.2615 -0.3711 +44983TIP3 H245013 3.650 0.339 0.955 0.2628 -1.9181 -0.2297 +44984TIP3 OH245014 4.864 7.441 21.258 0.0591 0.6288 -0.4684 +44984TIP3 H145015 4.949 7.480 21.240 0.1882 -0.8663 -3.8564 +44984TIP3 H245016 4.801 7.509 21.234 0.2543 1.2413 0.6875 +44985TIP3 OH245017 9.204 4.975 0.242 0.1070 0.2907 -0.2476 +44985TIP3 H145018 9.256 4.994 0.320 -0.9627 0.8626 0.3377 +44985TIP3 H245019 9.171 4.886 0.256 -0.7747 0.6972 0.3682 +44986TIP3 OH245020 9.273 6.525 2.260 -0.2264 -0.0199 0.2709 +44986TIP3 H145021 9.367 6.541 2.269 -0.2509 -0.1185 0.7157 +44986TIP3 H245022 9.246 6.578 2.185 0.3042 -0.4806 -0.2590 +44987TIP3 OH245023 3.469 7.784 3.427 0.1243 0.2791 0.0295 +44987TIP3 H145024 3.500 7.869 3.461 1.9299 -0.5917 0.7140 +44987TIP3 H245025 3.442 7.803 3.337 4.4027 0.9430 -1.3807 +44988TIP3 OH245026 11.325 8.124 2.272 0.3664 -0.0775 0.3022 +44988TIP3 H145027 11.323 8.070 2.351 0.4834 -1.1861 -0.4293 +44988TIP3 H245028 11.394 8.189 2.288 2.4418 -2.0785 0.0101 +44989TIP3 OH245029 11.160 10.246 18.809 -0.0193 0.3243 0.2656 +44989TIP3 H145030 11.067 10.263 18.822 0.1195 2.3157 -1.0058 +44989TIP3 H245031 11.201 10.332 18.804 1.8728 -0.4981 0.5208 +44990TIP3 OH245032 0.707 3.029 20.389 -0.2247 0.1874 0.1940 +44990TIP3 H145033 0.730 3.122 20.381 -0.2515 0.3573 1.7921 +44990TIP3 H245034 0.612 3.029 20.401 -0.8209 -0.3257 -3.2758 +44991TIP3 OH245035 10.783 5.207 0.205 0.1197 0.1861 -0.0708 +44991TIP3 H145036 10.712 5.240 0.258 -0.0061 -0.0472 -0.0933 +44991TIP3 H245037 10.761 5.116 0.188 0.7125 -0.0589 0.4186 +44992TIP3 OH245038 5.052 3.920 4.414 0.1619 -0.4686 -0.3320 +44992TIP3 H145039 5.013 3.937 4.329 -0.2476 0.0530 -0.0476 +44992TIP3 H245040 5.107 3.997 4.431 1.3216 -1.1763 -0.7177 +44993TIP3 OH245041 10.962 6.968 2.036 -0.5041 0.1980 0.5415 +44993TIP3 H145042 10.963 6.986 1.942 1.1615 2.6070 0.9397 +44993TIP3 H245043 10.988 6.876 2.043 0.9374 0.4128 -1.2781 +44994TIP3 OH245044 5.236 4.872 20.393 -0.2610 -0.3436 -0.0132 +44994TIP3 H145045 5.254 4.881 20.299 0.8175 -1.4615 0.0650 +44994TIP3 H245046 5.277 4.789 20.417 -2.6333 -1.3477 0.9409 +44995TIP3 OH245047 4.314 7.534 21.586 -0.1418 0.1751 0.3986 +44995TIP3 H145048 4.314 7.629 21.599 -1.4173 -0.0571 2.4780 +44995TIP3 H245049 4.222 7.508 21.596 -0.4069 -0.9488 -3.4569 +44996TIP3 OH245050 7.218 3.055 2.373 0.3672 0.3837 0.4421 +44996TIP3 H145051 7.289 3.086 2.317 0.1036 -0.6856 -0.5268 +44996TIP3 H245052 7.155 3.015 2.312 0.6822 -1.9961 1.5664 +44997TIP3 OH245053 2.617 4.682 18.928 0.4674 -0.4925 0.2911 +44997TIP3 H145054 2.695 4.654 18.881 2.3051 -0.2719 2.9945 +44997TIP3 H245055 2.547 4.624 18.896 2.1754 -2.0933 -0.7158 +44998TIP3 OH245056 2.208 10.840 0.425 -0.9205 0.0151 -0.1423 +44998TIP3 H145057 2.300 10.816 0.421 0.0351 2.5451 2.3832 +44998TIP3 H245058 2.208 10.936 0.419 -3.1692 0.2155 1.5883 +44999TIP3 OH245059 11.294 2.814 2.085 0.2927 -0.5604 -0.6812 +44999TIP3 H145060 11.216 2.803 2.030 0.5971 -0.0774 -1.2132 +44999TIP3 H245061 11.282 2.751 2.156 -1.6676 0.9845 0.4772 +45000TIP3 OH245062 6.413 10.211 2.185 -0.2109 0.0874 0.7133 +45000TIP3 H145063 6.435 10.304 2.175 -0.6924 0.3774 2.0762 +45000TIP3 H245064 6.493 10.165 2.159 -0.0025 0.8742 -0.0923 +45001TIP3 OH245065 2.083 8.722 21.779 0.5650 -0.5437 -0.1724 +45001TIP3 H145066 2.170 8.753 21.803 0.9713 -0.3651 -1.7633 +45001TIP3 H245067 2.025 8.797 21.794 0.6497 -0.7068 1.0188 +45002TIP3 OH245068 10.845 10.329 19.857 0.2798 -0.3328 0.4798 +45002TIP3 H145069 10.837 10.262 19.790 1.6561 1.1726 -1.2927 +45002TIP3 H245070 10.939 10.338 19.871 0.2479 2.2411 -0.4842 +45003TIP3 OH245071 4.712 9.499 2.972 -0.2789 -0.3179 0.2167 +45003TIP3 H145072 4.636 9.472 2.919 0.5900 0.4055 -1.4986 +45003TIP3 H245073 4.774 9.427 2.961 0.2446 0.2329 -0.5056 +45004TIP3 OH245074 4.924 5.109 22.325 -0.2870 0.1334 -0.1884 +45004TIP3 H145075 4.853 5.081 22.267 -0.7879 1.4794 -0.2595 +45004TIP3 H245076 5.003 5.100 22.273 -0.5888 0.1547 -0.6610 +45005TIP3 OH245077 6.899 2.929 21.944 0.1656 0.2250 -0.6872 +45005TIP3 H145078 6.865 2.839 21.942 -0.9693 0.5052 1.9150 +45005TIP3 H245079 6.830 2.980 21.986 1.2301 2.1510 -1.1366 +45006TIP3 OH245080 6.484 8.847 0.881 -0.0442 0.4525 -0.6668 +45006TIP3 H145081 6.463 8.792 0.805 -1.2605 0.5827 -0.4544 +45006TIP3 H245082 6.505 8.785 0.951 -1.5976 0.2183 -0.3751 +45007TIP3 OH245083 10.055 9.762 21.337 -0.8761 0.0382 0.2817 +45007TIP3 H145084 10.083 9.770 21.246 1.7092 0.5381 1.0234 +45007TIP3 H245085 9.987 9.695 21.336 -1.0104 0.1253 -2.0057 +45008TIP3 OH245086 8.109 2.894 22.443 -0.6525 0.1808 -0.0540 +45008TIP3 H145087 8.066 2.949 22.509 -1.4268 -0.9724 0.4439 +45008TIP3 H245088 8.152 2.956 22.384 0.2567 1.2506 1.6440 +45009TIP3 OH245089 10.837 10.611 22.165 0.3566 0.0918 0.0674 +45009TIP3 H145090 10.905 10.637 22.227 0.9487 0.0319 -0.5410 +45009TIP3 H245091 10.842 10.515 22.163 0.7637 0.1223 -0.5320 +45010TIP3 OH245092 3.934 4.784 20.429 -0.2908 -0.0742 0.0912 +45010TIP3 H145093 3.880 4.856 20.396 -0.0442 -0.4771 -1.2563 +45010TIP3 H245094 3.881 4.744 20.498 -0.9984 0.5732 -0.0637 +45011TIP3 OH245095 2.540 8.182 21.135 0.1792 -0.1308 -0.1263 +45011TIP3 H145096 2.587 8.190 21.218 -0.7343 2.0095 0.2610 +45011TIP3 H245097 2.608 8.188 21.068 0.5890 2.9461 0.4145 +45012TIP3 OH245098 10.240 3.411 19.592 -0.3135 -0.6196 -0.2409 +45012TIP3 H145099 10.318 3.363 19.562 0.8373 0.7708 0.3949 +45012TIP3 H245100 10.262 3.438 19.681 -1.7322 -0.5955 0.1158 +45013TIP3 OH245101 1.682 7.084 1.281 0.5464 -0.0585 0.1021 +45013TIP3 H145102 1.594 7.054 1.260 0.6905 -1.0955 0.9241 +45013TIP3 H245103 1.679 7.179 1.267 -0.8385 -0.0099 0.6149 +45014TIP3 OH245104 10.022 2.185 20.586 0.0192 0.0407 0.3889 +45014TIP3 H145105 10.089 2.116 20.584 1.4198 1.2470 2.1095 +45014TIP3 H245106 10.000 2.193 20.679 -1.0243 1.0679 0.0684 +45015TIP3 OH245107 3.271 2.560 0.330 -0.0666 -0.3758 0.3032 +45015TIP3 H145108 3.272 2.468 0.357 0.7149 -0.2944 0.5767 +45015TIP3 H245109 3.179 2.584 0.331 -0.9298 -2.3588 -3.9783 +45016TIP3 OH245110 6.013 1.264 4.085 0.0132 0.3980 -0.1110 +45016TIP3 H145111 5.946 1.278 4.018 -1.1425 2.9734 1.4412 +45016TIP3 H245112 6.057 1.183 4.058 -2.6252 -0.5293 -2.1028 +45017TIP3 OH245113 5.260 5.765 4.846 -0.0336 -0.1442 0.3140 +45017TIP3 H145114 5.273 5.760 4.751 0.2160 -1.8457 0.4049 +45017TIP3 H245115 5.335 5.717 4.882 -0.0695 0.5799 1.3840 +45018TIP3 OH245116 2.151 7.575 20.027 -0.1270 -0.5532 0.1191 +45018TIP3 H145117 2.183 7.539 19.944 0.2740 -1.7057 0.7503 +45018TIP3 H245118 2.190 7.519 20.094 -1.3798 -0.3643 1.0410 +45019TIP3 OH245119 7.768 11.135 18.529 0.0457 -0.1998 -0.6784 +45019TIP3 H145120 7.802 11.224 18.544 0.0553 -0.3720 0.4062 +45019TIP3 H245121 7.675 11.147 18.515 0.1228 0.0238 -1.0211 +45020TIP3 OH245122 2.817 4.062 2.443 0.1033 -0.4019 -0.0621 +45020TIP3 H145123 2.772 3.980 2.465 1.7493 -1.3684 -0.1043 +45020TIP3 H245124 2.751 4.113 2.396 -1.0162 -1.6340 0.0856 +45021TIP3 OH245125 0.726 9.296 0.331 -0.8486 0.3244 0.0752 +45021TIP3 H145126 0.805 9.338 0.364 -1.2339 0.6011 0.6561 +45021TIP3 H245127 0.728 9.312 0.237 0.1773 -0.3359 -0.0342 +45022TIP3 OH245128 10.222 11.085 0.867 -0.1068 0.2695 0.2067 +45022TIP3 H145129 10.279 11.116 0.937 0.1320 1.9530 -0.6832 +45022TIP3 H245130 10.270 11.014 0.825 0.4664 0.3662 0.6947 +45023TIP3 OH245131 7.621 10.884 18.836 0.3430 -0.0583 -0.0158 +45023TIP3 H145132 7.663 10.968 18.817 -0.0863 -0.2139 -1.8416 +45023TIP3 H245133 7.690 10.830 18.873 1.0489 0.5716 -0.3804 +45024TIP3 OH245134 6.311 9.403 20.525 -0.2570 -0.1029 -0.0072 +45024TIP3 H145135 6.299 9.372 20.435 -2.6549 -0.6709 0.4366 +45024TIP3 H245136 6.276 9.492 20.524 -2.6939 -0.9721 0.8369 +45025TIP3 OH245137 4.163 9.774 1.307 0.2934 0.6436 0.3553 +45025TIP3 H145138 4.207 9.856 1.329 1.1045 0.1098 0.7757 +45025TIP3 H245139 4.103 9.759 1.380 1.3905 -0.0031 1.1451 +45026TIP3 OH245140 2.441 1.596 2.021 0.0034 -0.0665 0.5872 +45026TIP3 H145141 2.437 1.691 2.032 0.8683 -0.0611 0.9395 +45026TIP3 H245142 2.381 1.563 2.088 -0.4630 0.2352 0.3243 +45027TIP3 OH245143 6.203 9.474 0.867 -1.0956 -0.5350 -0.0194 +45027TIP3 H145144 6.178 9.493 0.777 0.0207 0.7867 -0.0777 +45027TIP3 H245145 6.297 9.488 0.870 -1.0238 -1.1183 1.2253 +45028TIP3 OH245146 9.214 7.694 0.367 -0.7001 -0.6565 0.5411 +45028TIP3 H145147 9.245 7.776 0.403 -0.9510 0.9150 -2.5387 +45028TIP3 H245148 9.292 7.640 0.357 0.3501 1.2040 -2.1109 +45029TIP3 OH245149 8.630 6.716 2.487 -0.1226 -0.3758 -0.2609 +45029TIP3 H145150 8.704 6.664 2.519 -0.3016 0.3485 1.4327 +45029TIP3 H245151 8.670 6.797 2.456 -0.0275 -0.7571 -1.1478 +45030TIP3 OH245152 7.761 6.575 1.256 -0.7726 -0.0274 0.1704 +45030TIP3 H145153 7.835 6.631 1.280 0.0230 -1.0010 0.0622 +45030TIP3 H245154 7.735 6.604 1.169 1.1647 -1.3124 -0.9112 +45031TIP3 OH245155 5.001 8.692 21.534 0.2546 -0.0392 0.2554 +45031TIP3 H145156 5.096 8.699 21.541 0.1707 0.7768 0.7473 +45031TIP3 H245157 4.972 8.778 21.505 -0.4357 0.1685 1.4432 +45032TIP3 OH245158 0.212 7.520 22.429 1.0112 0.1465 0.5010 +45032TIP3 H145159 0.129 7.473 22.436 1.1210 -0.3707 -1.2091 +45032TIP3 H245160 0.270 7.458 22.384 1.8282 1.0968 0.2243 +45033TIP3 OH245161 3.405 8.651 -0.035 -0.1219 -0.1364 0.1564 +45033TIP3 H145162 3.433 8.601 0.042 0.0778 -0.0366 0.1483 +45033TIP3 H245163 3.350 8.721 0.001 -1.5297 -1.1444 0.0652 +45034TIP3 OH245164 0.299 10.493 19.740 0.5377 0.1831 0.2948 +45034TIP3 H145165 0.229 10.521 19.800 -1.1226 -2.0444 -0.4892 +45034TIP3 H245166 0.255 10.438 19.676 2.9542 -0.8593 -0.5752 +45035TIP3 OH245167 1.264 5.062 21.471 -0.6086 0.4894 0.0337 +45035TIP3 H145168 1.338 5.106 21.512 -0.1377 0.5817 -0.8896 +45035TIP3 H245169 1.193 5.069 21.534 0.4926 -0.6343 1.4633 +45036TIP3 OH245170 0.275 3.826 2.910 -0.1177 -0.2581 -0.0779 +45036TIP3 H145171 0.351 3.880 2.890 -1.8809 2.9311 1.0742 +45036TIP3 H245172 0.253 3.848 3.001 -3.8050 0.9773 -1.0752 +45037TIP3 OH245173 2.129 7.491 21.323 0.5881 0.4083 0.3125 +45037TIP3 H145174 2.126 7.582 21.353 0.1177 -0.0721 1.8116 +45037TIP3 H245175 2.127 7.497 21.228 -0.1178 1.9550 0.3927 +45038TIP3 OH245176 2.223 6.144 22.134 -0.4418 -0.1568 0.4691 +45038TIP3 H145177 2.217 6.230 22.176 1.8929 0.4592 -0.3205 +45038TIP3 H245178 2.151 6.143 22.070 -0.8125 0.9856 0.8499 +45039TIP3 OH245179 5.013 8.837 20.851 0.8058 0.0481 0.0494 +45039TIP3 H145180 4.965 8.759 20.880 -0.7430 1.1639 0.6166 +45039TIP3 H245181 5.092 8.838 20.905 0.1152 -0.3416 1.1174 +45040TIP3 OH245182 2.540 0.104 0.536 0.2583 -0.0824 -0.4241 +45040TIP3 H145183 2.511 0.031 0.590 1.4403 -1.4359 -1.5379 +45040TIP3 H245184 2.473 0.112 0.468 -1.6871 2.1715 1.5520 +45041TIP3 OH245185 11.278 8.821 19.368 -0.0575 -0.1645 -0.0130 +45041TIP3 H145186 11.346 8.791 19.428 -0.6829 0.1688 0.8916 +45041TIP3 H245187 11.244 8.741 19.328 -0.0279 -0.4491 0.5184 +45042TIP3 OH245188 9.698 8.012 20.930 0.1814 -0.1806 0.3098 +45042TIP3 H145189 9.763 7.942 20.923 0.9710 0.5315 0.2633 +45042TIP3 H245190 9.734 8.083 20.877 0.0570 0.7433 1.4163 +45043TIP3 OH245191 11.118 4.191 1.319 0.0141 -0.9036 0.1945 +45043TIP3 H145192 11.101 4.269 1.372 2.2708 -0.5029 0.4365 +45043TIP3 H245193 11.089 4.118 1.373 -1.2531 -0.3151 0.3542 +45044TIP3 OH245194 9.719 9.254 2.020 0.3167 0.9819 0.3289 +45044TIP3 H145195 9.682 9.299 1.944 2.3610 1.1036 -0.6665 +45044TIP3 H245196 9.661 9.180 2.036 0.0079 0.7719 -1.5800 +45045TIP3 OH245197 3.196 4.592 -0.024 -0.0422 -0.0599 -0.0190 +45045TIP3 H145198 3.189 4.497 -0.014 -0.2826 -0.0537 -0.1121 +45045TIP3 H245199 3.133 4.626 0.040 -0.9507 0.0043 -0.9209 +45046TIP3 OH245200 0.936 0.500 18.243 -0.1940 -0.2971 0.2840 +45046TIP3 H145201 0.902 0.561 18.178 -0.5576 1.1280 1.7535 +45046TIP3 H245202 0.878 0.423 18.236 1.1004 -1.1420 -2.5171 +45047TIP3 OH245203 6.083 10.003 19.871 0.1446 -0.1047 -1.2314 +45047TIP3 H145204 6.078 10.033 19.780 0.4477 -0.1663 -1.2681 +45047TIP3 H245205 6.036 10.069 19.921 -2.5556 -1.4505 -1.7557 +45048TIP3 OH245206 7.409 8.472 19.253 -0.1594 0.3634 -0.0136 +45048TIP3 H145207 7.338 8.524 19.290 -0.5394 -0.3411 0.2685 +45048TIP3 H245208 7.371 8.385 19.239 0.3957 0.2180 -0.6961 +45049TIP3 OH245209 3.281 8.611 4.182 -0.2445 0.5283 -0.4077 +45049TIP3 H145210 3.321 8.530 4.151 2.0447 0.8793 1.3323 +45049TIP3 H245211 3.308 8.677 4.118 1.0533 0.5303 0.0993 +45050TIP3 OH245212 2.500 1.434 20.066 0.1854 -0.3028 0.7944 +45050TIP3 H145213 2.495 1.516 20.115 0.9706 -0.4922 1.2113 +45050TIP3 H245214 2.594 1.420 20.052 -0.0002 -0.4584 -0.4282 +45051TIP3 OH245215 6.986 2.205 21.963 0.1156 0.0863 0.2842 +45051TIP3 H145216 6.956 2.194 22.053 -0.2852 0.6417 0.2219 +45051TIP3 H245217 7.033 2.288 21.962 -0.4260 0.4002 -0.1491 +45052TIP3 OH245218 2.393 10.307 20.760 0.0727 -0.2859 -0.3354 +45052TIP3 H145219 2.355 10.395 20.762 1.4157 0.3564 2.4042 +45052TIP3 H245220 2.381 10.274 20.849 -0.3715 -2.9250 -1.2826 +45053TIP3 OH245221 9.935 7.409 19.892 0.1699 0.2011 -0.5161 +45053TIP3 H145222 10.010 7.359 19.923 0.0967 -0.0952 -0.8094 +45053TIP3 H245223 9.866 7.344 19.879 0.3139 0.2540 -1.6569 +45054TIP3 OH245224 10.251 4.829 21.013 0.0842 -0.0330 -0.3089 +45054TIP3 H145225 10.267 4.861 20.924 0.7166 0.1874 -0.1218 +45054TIP3 H245226 10.247 4.909 21.067 0.5735 -0.2119 -0.0053 +45055TIP3 OH245227 7.384 10.306 2.599 -0.5870 0.6891 -0.1850 +45055TIP3 H145228 7.398 10.215 2.575 0.1191 0.4544 1.0043 +45055TIP3 H245229 7.472 10.341 2.613 -0.8382 1.6242 -0.8719 +45056TIP3 OH245230 8.623 0.627 1.909 1.0968 0.9208 0.5257 +45056TIP3 H145231 8.663 0.549 1.870 -1.0210 -0.4982 1.0181 +45056TIP3 H245232 8.608 0.686 1.836 0.1592 -0.3461 -0.3366 +45057TIP3 OH245233 4.532 0.294 20.648 -0.0275 -0.1332 -0.1586 +45057TIP3 H145234 4.563 0.336 20.729 -2.0538 -0.8936 1.0837 +45057TIP3 H245235 4.523 0.367 20.586 -0.4233 0.7992 0.9542 +45058TIP3 OH245236 3.925 6.346 2.643 -0.3398 0.3607 -0.0148 +45058TIP3 H145237 3.840 6.328 2.603 -1.2207 0.2620 1.8110 +45058TIP3 H245238 3.973 6.397 2.576 -2.0171 0.8895 -0.8717 +45059TIP3 OH245239 10.761 4.016 1.478 -1.0105 0.0291 -0.0497 +45059TIP3 H145240 10.768 3.973 1.393 -0.5588 0.5004 -0.2586 +45059TIP3 H245241 10.730 4.104 1.457 3.2860 1.7455 -0.2517 +45060TIP3 OH245242 9.553 5.348 21.588 -0.3798 -0.2314 -0.5682 +45060TIP3 H145243 9.492 5.278 21.566 -0.2646 -0.5514 0.1067 +45060TIP3 H245244 9.498 5.421 21.614 -0.4905 -0.8958 1.1919 +45061TIP3 OH245245 0.268 9.021 22.417 -0.0861 0.4132 -0.3409 +45061TIP3 H145246 0.279 9.052 22.507 -2.0692 -0.1040 0.1351 +45061TIP3 H245247 0.329 9.074 22.366 -1.1348 2.9479 0.8615 +45062TIP3 OH245248 6.823 8.702 0.869 -0.3051 0.3799 0.3788 +45062TIP3 H145249 6.767 8.660 0.803 -1.1719 1.2433 0.5415 +45062TIP3 H245250 6.872 8.630 0.908 -0.6262 -0.2878 -0.4090 +45063TIP3 OH245251 4.678 2.487 22.466 0.5740 0.1114 -0.4204 +45063TIP3 H145252 4.714 2.522 22.547 -0.6230 0.0095 0.1806 +45063TIP3 H245253 4.599 2.539 22.450 -1.3661 -2.2733 0.6009 +45064TIP3 OH245254 7.478 2.310 20.934 -0.0671 -0.1051 -0.0728 +45064TIP3 H145255 7.535 2.255 20.881 0.5677 -1.2108 1.6729 +45064TIP3 H245256 7.538 2.358 20.991 -0.7990 -0.2143 0.8105 +45065TIP3 OH245257 2.574 3.786 2.730 0.3861 -0.0707 -0.4271 +45065TIP3 H145258 2.503 3.736 2.691 -0.2733 2.4816 -2.9173 +45065TIP3 H245259 2.558 3.784 2.824 -2.0053 -0.9803 -0.8071 +45066TIP3 OH245260 4.731 3.105 20.319 -0.2936 -0.0060 -0.6413 +45066TIP3 H145261 4.637 3.123 20.327 -0.3071 -0.8343 2.3898 +45066TIP3 H245262 4.738 3.049 20.241 -2.4331 -0.5247 -0.5255 +45067TIP3 OH245263 4.603 7.376 19.565 -0.4775 -0.7272 -0.1684 +45067TIP3 H145264 4.629 7.345 19.652 -0.3334 0.0122 0.0673 +45067TIP3 H245265 4.550 7.454 19.583 -0.8181 -0.8310 -0.7287 +45068TIP3 OH245266 2.417 9.447 2.014 0.1299 -0.6074 -0.0746 +45068TIP3 H145267 2.431 9.463 1.921 1.3426 0.3295 0.2382 +45068TIP3 H245268 2.445 9.357 2.027 -0.7113 -0.9760 -0.7322 +45069TIP3 OH245269 0.408 4.997 21.369 0.0887 0.2239 0.4267 +45069TIP3 H145270 0.500 4.986 21.390 0.2720 -0.0983 -0.4848 +45069TIP3 H245271 0.371 5.043 21.444 1.1891 1.2520 0.3587 +45070TIP3 OH245272 0.644 8.238 3.257 -0.3189 0.4273 0.3830 +45070TIP3 H145273 0.619 8.296 3.185 0.0604 0.6839 0.4503 +45070TIP3 H245274 0.647 8.296 3.334 0.1015 0.3285 0.4437 +45071TIP3 OH245275 7.608 7.903 1.215 -0.4891 0.4082 -0.4773 +45071TIP3 H145276 7.554 7.846 1.269 2.6152 -1.2252 1.1412 +45071TIP3 H245277 7.579 7.885 1.125 -1.4313 -1.7129 0.1896 +45072TIP3 OH245278 0.665 0.318 1.022 0.0604 0.4027 0.0299 +45072TIP3 H145279 0.708 0.336 0.938 0.4692 0.4956 0.2551 +45072TIP3 H245280 0.579 0.285 0.998 0.0175 0.8260 -0.4236 +45073TIP3 OH245281 8.439 1.054 19.778 0.0833 0.1082 -0.1231 +45073TIP3 H145282 8.409 1.144 19.770 2.8602 1.1245 -0.0254 +45073TIP3 H245283 8.462 1.044 19.870 -0.6704 -0.9017 -0.0234 +45074TIP3 OH245284 7.305 2.326 19.871 0.7389 0.3873 -0.1502 +45074TIP3 H145285 7.399 2.317 19.885 0.8427 1.7414 0.1392 +45074TIP3 H245286 7.267 2.336 19.958 0.4435 0.8658 -0.3300 +45075TIP3 OH245287 4.260 1.174 1.075 -0.1746 -0.7838 -0.6447 +45075TIP3 H145288 4.324 1.164 1.004 1.2339 -0.0457 0.4572 +45075TIP3 H245289 4.267 1.266 1.101 -0.6123 -1.0507 0.4813 +45076TIP3 OH245290 2.743 7.413 19.650 -0.1264 -0.1395 -0.2029 +45076TIP3 H145291 2.650 7.401 19.668 0.2754 -0.2034 2.2219 +45076TIP3 H245292 2.749 7.417 19.555 -2.7629 1.1675 -0.4030 +45077TIP3 OH245293 0.987 11.081 19.716 -0.0348 0.3296 -0.3146 +45077TIP3 H145294 0.987 10.996 19.761 -0.0735 0.8922 0.7724 +45077TIP3 H245295 1.003 11.059 19.624 1.2300 -0.7534 0.1428 +45078TIP3 OH245296 6.542 5.775 20.254 -0.4002 0.0045 0.5341 +45078TIP3 H145297 6.521 5.700 20.199 0.8526 0.7767 -1.0956 +45078TIP3 H245298 6.616 5.745 20.307 0.7925 0.3575 -0.8646 +45079TIP3 OH245299 7.131 10.003 0.448 0.3009 -0.3047 -0.1361 +45079TIP3 H145300 7.046 9.958 0.454 -0.9134 2.0204 2.2168 +45079TIP3 H245301 7.130 10.044 0.362 0.3108 -2.4919 -1.2544 +45080TIP3 OH245302 4.593 8.414 0.124 -0.3386 -0.1074 0.1855 +45080TIP3 H145303 4.536 8.411 0.047 -0.8251 1.6889 0.4242 +45080TIP3 H245304 4.634 8.500 0.119 0.1967 -0.2688 1.5426 +45081TIP3 OH245305 10.067 0.705 20.296 -0.1855 -0.5242 -0.8733 +45081TIP3 H145306 10.094 0.663 20.215 0.1217 0.5595 -1.3534 +45081TIP3 H245307 10.131 0.675 20.361 -0.2445 -1.1396 -1.0946 +45082TIP3 OH245308 9.763 2.440 1.276 0.9932 -0.1468 -0.2422 +45082TIP3 H145309 9.779 2.424 1.183 -2.5858 -1.3356 -0.7994 +45082TIP3 H245310 9.741 2.354 1.312 -0.9823 0.7626 0.8869 +45083TIP3 OH245311 0.046 10.049 0.257 0.4549 0.3733 0.2460 +45083TIP3 H145312 0.111 10.100 0.209 -0.3201 -0.2128 -1.5135 +45083TIP3 H245313 -0.029 10.043 0.198 -0.1626 -1.2744 1.1229 +45084TIP3 OH245314 7.252 4.956 1.782 -0.9243 -0.3371 0.2074 +45084TIP3 H145315 7.192 4.978 1.711 -0.9120 -1.7792 -0.2908 +45084TIP3 H245316 7.313 4.893 1.744 -0.5502 -0.6892 1.3289 +45085TIP3 OH245317 8.443 0.568 19.787 0.5852 -0.4080 -0.1504 +45085TIP3 H145318 8.435 0.602 19.698 -0.0957 0.8702 0.3864 +45085TIP3 H245319 8.536 0.548 19.797 0.7680 0.0362 -0.9211 +45086TIP3 OH245320 3.303 10.208 19.950 0.5438 -0.0799 -0.1726 +45086TIP3 H145321 3.219 10.215 19.905 0.2213 -0.9068 0.2790 +45086TIP3 H245322 3.368 10.233 19.884 -0.0007 -0.1861 -0.7547 +45087TIP3 OH245323 5.836 3.789 19.747 0.3581 -0.3212 0.0358 +45087TIP3 H145324 5.866 3.721 19.687 0.0478 0.6499 -1.2655 +45087TIP3 H245325 5.872 3.870 19.712 0.1067 0.2886 1.1286 +45088TIP3 OH245326 1.120 0.712 0.884 -0.6390 -0.5194 -0.1867 +45088TIP3 H145327 1.181 0.728 0.812 -3.0609 1.6492 -1.9572 +45088TIP3 H245328 1.125 0.791 0.937 2.6638 -2.8701 3.5482 +45089TIP3 OH245329 5.438 4.852 3.530 0.1389 0.2921 0.1269 +45089TIP3 H145330 5.493 4.922 3.495 0.6700 -0.2558 -0.1533 +45089TIP3 H245331 5.467 4.842 3.620 2.4622 -1.8217 -0.7317 +45090TIP3 OH245332 9.961 7.058 21.724 0.1123 -0.0271 -0.0888 +45090TIP3 H145333 9.894 7.006 21.768 -0.5015 0.3695 -0.5521 +45090TIP3 H245334 9.951 7.146 21.759 0.9286 -0.1295 0.4390 +45091TIP3 OH245335 3.254 2.741 21.640 -0.0751 -0.2147 -0.2135 +45091TIP3 H145336 3.159 2.732 21.644 -0.1285 0.2911 -0.2809 +45091TIP3 H245337 3.269 2.835 21.645 0.4894 -0.3505 1.1165 +45092TIP3 OH245338 0.925 5.673 20.070 0.1352 -0.8351 -0.0497 +45092TIP3 H145339 0.891 5.706 20.153 -0.2524 1.7049 -1.1161 +45092TIP3 H245340 0.913 5.578 20.075 0.5415 -0.8301 2.9249 +45093TIP3 OH245341 5.718 8.525 19.645 0.1940 -0.5077 -0.4685 +45093TIP3 H145342 5.787 8.480 19.693 1.2905 0.7627 -0.7841 +45093TIP3 H245343 5.760 8.604 19.611 -0.7134 -1.0356 -2.9837 +45094TIP3 OH245344 10.215 2.177 19.629 -0.1316 -0.0678 -0.0170 +45094TIP3 H145345 10.125 2.209 19.617 -1.0879 -1.3849 2.6561 +45094TIP3 H245346 10.264 2.253 19.659 -1.6976 -0.2883 3.5857 +45095TIP3 OH245347 10.739 6.794 19.824 -0.3896 -0.6924 -0.2497 +45095TIP3 H145348 10.819 6.749 19.799 0.8448 1.0006 0.4391 +45095TIP3 H245349 10.750 6.814 19.917 -1.2291 0.2916 -0.3386 +45096TIP3 OH245350 7.175 4.795 1.285 -0.4662 0.5632 -0.8876 +45096TIP3 H145351 7.137 4.726 1.339 2.5139 1.4001 2.7245 +45096TIP3 H245352 7.261 4.761 1.260 1.9185 3.2442 2.5698 +45097TIP3 OH245353 10.020 4.229 1.111 0.6104 0.3634 -0.4442 +45097TIP3 H145354 9.941 4.275 1.141 0.7926 0.8388 -0.7013 +45097TIP3 H245355 10.047 4.178 1.188 0.4561 0.7475 -0.1269 +45098TIP3 OH245356 1.376 3.918 2.186 -0.1369 0.7082 -0.3432 +45098TIP3 H145357 1.368 3.866 2.106 0.6737 -0.2113 0.1394 +45098TIP3 H245358 1.455 3.883 2.229 0.1353 2.0088 0.2572 +45099TIP3 OH245359 6.864 3.038 20.178 -0.1600 -0.1094 -0.1211 +45099TIP3 H145360 6.825 2.969 20.232 -0.1767 -1.2098 -1.4847 +45099TIP3 H245361 6.919 3.088 20.239 1.3893 -2.4987 0.6052 +45100TIP3 OH245362 3.771 6.005 18.598 -0.0391 -0.3812 0.1103 +45100TIP3 H145363 3.703 5.957 18.645 1.4303 -1.9024 0.7784 +45100TIP3 H245364 3.771 6.092 18.638 -1.4089 -0.4199 0.2466 +45101TIP3 OH245365 2.695 2.793 20.131 -0.5137 0.1960 -0.1256 +45101TIP3 H145366 2.750 2.859 20.090 -1.5734 -0.3859 -2.6861 +45101TIP3 H245367 2.681 2.825 20.220 0.0670 2.7428 -0.8797 +45102TIP3 OH245368 2.984 7.336 2.235 -0.4725 0.5050 -0.3462 +45102TIP3 H145369 3.011 7.272 2.300 -1.8617 0.2548 -0.0027 +45102TIP3 H245370 2.956 7.412 2.285 0.0031 0.9397 -0.7176 +45103TIP3 OH245371 2.170 7.088 21.538 0.0203 -0.1308 0.0972 +45103TIP3 H145372 2.139 7.054 21.455 1.6396 0.6736 -0.8826 +45103TIP3 H245373 2.134 7.177 21.542 -1.0339 -0.5704 0.8435 +45104TIP3 OH245374 0.960 1.175 19.696 -0.1467 -0.2984 -0.2188 +45104TIP3 H145375 1.025 1.244 19.680 0.5953 -1.0912 -0.7869 +45104TIP3 H245376 0.932 1.188 19.786 -0.2588 0.9368 -0.4207 +45105TIP3 OH245377 5.119 10.092 22.515 -0.6579 -0.0068 -0.1203 +45105TIP3 H145378 5.040 10.040 22.501 -1.1655 0.6051 0.4231 +45105TIP3 H245379 5.088 10.182 22.520 0.1513 0.3043 -0.5263 +45106TIP3 OH245380 4.736 10.292 1.083 0.2630 0.8357 0.3783 +45106TIP3 H145381 4.711 10.317 1.172 -2.2470 1.7631 -0.4953 +45106TIP3 H245382 4.790 10.365 1.052 -0.0105 1.1694 0.6735 +45107TIP3 OH245383 10.752 6.198 3.166 -0.4106 -0.6085 -0.1077 +45107TIP3 H145384 10.801 6.280 3.165 1.2098 -1.4388 2.4003 +45107TIP3 H245385 10.676 6.216 3.221 -0.4838 -0.5771 -0.2180 +45108TIP3 OH245386 1.651 6.882 21.460 -0.2014 -0.2419 -0.0142 +45108TIP3 H145387 1.690 6.914 21.378 0.2048 0.1429 0.3227 +45108TIP3 H245388 1.721 6.891 21.525 -0.8908 0.6447 0.6419 +45109TIP3 OH245389 2.500 4.393 19.559 -0.5558 -0.5304 -0.4801 +45109TIP3 H145390 2.416 4.349 19.544 -0.4091 -0.6046 -1.0906 +45109TIP3 H245391 2.560 4.352 19.497 -0.2793 0.1337 -0.6586 +45110TIP3 OH245392 9.374 0.101 19.946 -0.0161 0.2915 -0.3221 +45110TIP3 H145393 9.451 0.140 19.986 -0.7491 1.7380 -0.2562 +45110TIP3 H245394 9.405 0.018 19.910 1.3978 0.5185 0.3092 +45111TIP3 OH245395 3.454 4.009 2.105 -0.8149 -0.6732 0.1200 +45111TIP3 H145396 3.543 3.984 2.126 -0.4274 -0.0117 -0.6592 +45111TIP3 H245397 3.426 4.064 2.178 -1.1479 -2.1304 1.1095 +45112TIP3 OH245398 1.625 3.286 18.983 0.4659 0.3118 0.4322 +45112TIP3 H145399 1.692 3.241 19.033 0.2155 0.3167 0.7774 +45112TIP3 H245400 1.618 3.236 18.902 1.5368 0.8522 -0.0127 +45113TIP3 OH245401 8.684 9.657 2.722 0.1494 -0.7219 -0.4568 +45113TIP3 H145402 8.683 9.717 2.647 -0.4319 -0.2650 -0.0921 +45113TIP3 H245403 8.710 9.573 2.685 -0.2755 -0.5384 -1.2004 +45114TIP3 OH245404 0.472 10.356 20.223 0.1544 -0.1610 0.2977 +45114TIP3 H145405 0.490 10.423 20.289 1.0876 1.2874 -1.3641 +45114TIP3 H245406 0.552 10.303 20.221 0.9302 0.9859 -0.9738 +45115TIP3 OH245407 9.292 1.018 9.530 -0.4239 -0.0322 0.2911 +45115TIP3 H145408 9.236 0.954 9.573 -2.3135 0.3575 -1.4355 +45115TIP3 H245409 9.287 0.996 9.437 0.6223 1.3078 -0.1136 +45116TIP3 OH245410 8.666 0.086 19.167 -0.3609 -0.7916 0.2536 +45116TIP3 H145411 8.579 0.072 19.206 -0.9138 -1.5565 -1.1844 +45116TIP3 H245412 8.678 0.013 19.107 0.3963 0.3794 -1.0930 +45117TIP3 OH245413 2.050 6.487 20.643 -0.0542 -0.5143 -1.0601 +45117TIP3 H145414 2.121 6.426 20.660 -0.1731 -0.2523 0.4579 +45117TIP3 H245415 1.971 6.440 20.666 -0.2018 -0.0309 -0.5665 +45118TIP3 OH245416 1.297 0.541 21.666 -0.1663 0.3619 -0.1663 +45118TIP3 H145417 1.359 0.613 21.677 -0.1074 0.2527 0.2389 +45118TIP3 H245418 1.214 0.583 21.644 0.1202 0.4933 -1.0303 +45119TIP3 OH245419 6.520 4.741 1.789 0.4812 0.4458 0.4612 +45119TIP3 H145420 6.577 4.665 1.774 -0.9165 -0.4975 -0.2601 +45119TIP3 H245421 6.551 4.778 1.871 -0.3497 -2.4005 2.2088 +45120TIP3 OH245422 9.161 5.400 20.309 0.1262 0.2464 -0.6558 +45120TIP3 H145423 9.138 5.487 20.340 0.3222 0.6077 -1.5081 +45120TIP3 H245424 9.256 5.395 20.321 -0.0054 -0.2145 0.2830 +45121TIP3 OH245425 11.562 9.872 12.407 0.6832 -0.8682 -0.6257 +45121TIP3 H145426 11.473 9.875 12.440 1.4969 1.3416 1.6476 +45121TIP3 H245427 11.564 9.794 12.352 -2.3342 -1.5874 0.1026 +45122TIP3 OH245428 7.669 4.241 1.218 0.5534 -0.4401 -0.2821 +45122TIP3 H145429 7.729 4.208 1.151 1.4832 -0.4939 0.5524 +45122TIP3 H245430 7.588 4.192 1.203 0.4639 0.1068 -1.8527 +45123TIP3 OH245431 9.410 3.304 21.135 -0.3633 -0.6355 0.0011 +45123TIP3 H145432 9.498 3.307 21.098 0.7997 -0.1016 2.5777 +45123TIP3 H245433 9.371 3.225 21.099 0.3128 0.2378 -2.8781 +45124TIP3 OH245434 6.838 11.559 0.847 -0.1164 -0.1795 -1.1743 +45124TIP3 H145435 6.851 11.480 0.794 -1.4061 0.4184 -2.4464 +45124TIP3 H245436 6.746 11.556 0.872 0.1331 0.2963 -0.1613 +45125TIP3 OH245437 2.360 9.304 19.202 0.3813 -0.3433 -0.0339 +45125TIP3 H145438 2.437 9.308 19.144 0.9643 -2.3532 0.5129 +45125TIP3 H245439 2.397 9.293 19.290 -0.5305 0.3796 0.4539 +45126TIP3 OH245440 5.815 9.809 1.926 -0.3884 0.4330 0.7054 +45126TIP3 H145441 5.738 9.839 1.877 0.1611 -0.9778 -1.1347 +45126TIP3 H245442 5.781 9.742 1.985 -0.3870 -1.7034 -1.5607 +45127TIP3 OH245443 1.364 0.299 22.443 -0.3726 0.5111 -0.1378 +45127TIP3 H145444 1.381 0.350 22.364 -0.6079 -0.0832 -0.5782 +45127TIP3 H245445 1.347 0.365 22.511 0.9790 1.0590 -0.3024 +45128TIP3 OH245446 8.286 1.876 21.791 -0.4120 -0.0278 -0.3054 +45128TIP3 H145447 8.227 1.951 21.794 -1.8175 -1.0996 -0.4372 +45128TIP3 H245448 8.266 1.832 21.709 -1.3820 -1.9081 0.8597 +45129TIP3 OH245449 2.811 3.424 20.462 0.4250 -0.0298 -0.3318 +45129TIP3 H145450 2.771 3.396 20.380 -1.5613 -0.2245 0.6332 +45129TIP3 H245451 2.763 3.504 20.486 0.6797 -0.2128 0.8401 +45130TIP3 OH245452 3.080 6.741 22.112 0.0921 0.1352 0.6960 +45130TIP3 H145453 3.071 6.649 22.088 0.4751 0.0909 0.7017 +45130TIP3 H245454 3.106 6.785 22.032 0.1805 0.1894 0.7528 +45131TIP3 OH245455 3.115 8.693 13.306 -0.3797 -0.1077 -0.3179 +45131TIP3 H145456 3.118 8.657 13.218 0.8720 3.0083 -1.7004 +45131TIP3 H245457 3.199 8.669 13.345 0.6992 1.6029 -1.4429 +45132TIP3 OH245458 6.780 10.171 22.091 0.1270 0.0082 0.1826 +45132TIP3 H145459 6.872 10.198 22.093 0.5577 -1.3330 2.0021 +45132TIP3 H245460 6.750 10.182 22.181 -1.1290 -0.7109 -0.1210 +45133TIP3 OH245461 3.074 6.875 20.329 0.8412 0.1194 0.0361 +45133TIP3 H145462 3.130 6.883 20.406 0.3280 0.3369 0.3928 +45133TIP3 H245463 3.135 6.859 20.257 1.2936 -0.5823 0.5609 +45134TIP3 OH245464 9.179 6.805 1.070 0.1216 -0.2258 -0.0120 +45134TIP3 H145465 9.273 6.797 1.086 -0.0643 1.0535 2.1319 +45134TIP3 H245466 9.158 6.895 1.095 -1.6213 -0.3674 -0.8080 +45135TIP3 OH245467 0.229 2.042 0.651 0.1600 -0.6183 0.3335 +45135TIP3 H145468 0.252 2.104 0.720 -0.6755 0.4877 -0.3497 +45135TIP3 H245469 0.292 2.059 0.581 -0.7366 0.2492 -0.2911 +45136TIP3 OH245470 0.105 0.314 20.555 -0.5006 0.6008 -0.3721 +45136TIP3 H145471 0.107 0.403 20.591 -1.4442 -0.4394 2.5711 +45136TIP3 H245472 0.197 0.287 20.553 -0.3636 0.9671 0.6150 +45137TIP3 OH245473 3.151 6.673 19.332 -0.7579 0.9939 -0.3301 +45137TIP3 H145474 3.227 6.707 19.286 0.7533 1.5459 2.3299 +45137TIP3 H245475 3.089 6.746 19.335 -0.6990 1.0761 -1.1026 +45138TIP3 OH245476 1.524 4.555 1.664 0.0167 0.1897 0.0259 +45138TIP3 H145477 1.541 4.569 1.757 1.7433 0.5067 -0.3028 +45138TIP3 H245478 1.596 4.601 1.620 -1.3815 1.0050 -1.5033 +45139TIP3 OH245479 0.419 6.538 2.782 0.0941 0.5307 0.1991 +45139TIP3 H145480 0.351 6.480 2.749 0.6952 0.5614 -1.1404 +45139TIP3 H245481 0.373 6.620 2.801 -0.7343 -0.2994 2.0037 +45140TIP3 OH245482 4.618 7.834 2.726 0.0358 -0.8549 -0.1073 +45140TIP3 H145483 4.674 7.852 2.650 -1.7728 -0.5546 -1.4270 +45140TIP3 H245484 4.661 7.880 2.798 3.4518 -3.5482 -0.1392 +45141TIP3 OH245485 10.946 5.962 1.964 0.4171 0.4067 0.0484 +45141TIP3 H145486 10.931 5.959 2.058 0.2365 0.6641 0.0266 +45141TIP3 H245487 11.029 5.916 1.952 -0.6864 -1.7361 0.0886 +45142TIP3 OH245488 1.028 9.437 22.338 0.6004 -0.1623 -0.4923 +45142TIP3 H145489 1.062 9.450 22.426 0.0668 0.1189 -0.3267 +45142TIP3 H245490 0.995 9.347 22.338 0.9233 -0.2850 -0.5224 +45143TIP3 OH245491 3.618 9.629 1.774 0.0453 -0.5163 0.3287 +45143TIP3 H145492 3.658 9.555 1.819 0.3906 0.0805 1.0325 +45143TIP3 H245493 3.546 9.591 1.724 0.0223 -1.2756 0.9273 +45144TIP3 OH245494 11.501 10.909 2.124 0.2947 0.4206 0.5956 +45144TIP3 H145495 11.481 10.852 2.050 1.2271 -0.7231 1.1917 +45144TIP3 H245496 11.553 10.855 2.183 1.7303 2.0737 0.9191 +45145TIP3 OH245497 3.972 5.727 21.646 0.1005 0.0845 -0.2541 +45145TIP3 H145498 3.936 5.662 21.586 -0.6991 -0.0096 0.3134 +45145TIP3 H245499 3.974 5.683 21.731 -2.0913 1.3189 0.5019 +45146TIP3 OH245500 4.024 3.902 1.684 -0.2214 0.4299 -0.8103 +45146TIP3 H145501 4.018 3.823 1.629 -2.5323 1.4382 -2.1859 +45146TIP3 H245502 4.087 3.958 1.639 2.5641 -1.0859 0.9521 +45147TIP3 OH245503 5.968 4.738 1.911 -0.1029 0.2322 -0.4427 +45147TIP3 H145504 5.880 4.747 1.875 0.2666 -0.9182 -1.6934 +45147TIP3 H245505 6.022 4.796 1.857 0.1611 -0.2095 -0.6584 +45148TIP3 OH245506 9.006 3.619 20.158 0.3781 -0.8564 0.1194 +45148TIP3 H145507 8.998 3.713 20.172 -1.3980 -1.3451 3.5396 +45148TIP3 H245508 8.924 3.594 20.115 1.0212 -0.8187 -1.1527 +45149TIP3 OH245509 7.570 0.979 21.010 0.3658 0.0129 0.6885 +45149TIP3 H145510 7.522 1.027 20.942 -0.5415 -0.9222 0.6379 +45149TIP3 H245511 7.620 1.046 21.056 0.2047 0.8059 -0.2516 +45150TIP3 OH245512 11.088 1.360 19.192 -0.7411 0.2613 0.3195 +45150TIP3 H145513 11.114 1.367 19.100 -2.6218 -1.0781 -0.3874 +45150TIP3 H245514 10.993 1.346 19.189 -0.7273 -0.7536 2.4294 +45151TIP3 OH245515 9.718 5.326 22.302 0.2561 -0.2546 -0.2331 +45151TIP3 H145516 9.700 5.414 22.334 -0.2533 -0.2574 -0.4990 +45151TIP3 H245517 9.633 5.294 22.271 0.7943 -0.0727 -2.0093 +45152TIP3 OH245518 9.669 1.070 21.685 0.0289 -0.7955 -0.0324 +45152TIP3 H145519 9.592 1.076 21.742 -0.5075 2.0907 -0.8714 +45152TIP3 H245520 9.741 1.101 21.739 -0.2306 0.6380 -0.4776 +45153TIP3 OH245521 4.061 3.987 19.740 0.4390 0.2504 -0.1012 +45153TIP3 H145522 4.061 3.893 19.723 -1.0287 0.0659 0.6901 +45153TIP3 H245523 3.968 4.010 19.750 0.8055 1.6418 0.4472 +45154TIP3 OH245524 7.913 2.509 20.892 -0.4389 -0.4200 0.8902 +45154TIP3 H145525 8.007 2.526 20.896 -0.1672 -1.6574 0.3940 +45154TIP3 H245526 7.900 2.430 20.945 -1.1395 -0.4489 0.6937 +45155TIP3 OH245527 3.221 5.144 0.661 0.1233 -0.0558 0.0619 +45155TIP3 H145528 3.128 5.125 0.674 -0.1096 0.7166 -0.3969 +45155TIP3 H245529 3.230 5.235 0.688 0.6925 -0.0415 -0.1769 +45156TIP3 OH245530 8.203 4.105 0.156 0.0521 0.1203 0.0263 +45156TIP3 H145531 8.157 4.045 0.098 -0.7525 -0.4010 1.1717 +45156TIP3 H245532 8.280 4.055 0.185 0.1456 0.1670 -0.1404 +45157TIP3 OH245533 4.684 0.888 19.040 -0.2114 -0.6753 -0.4667 +45157TIP3 H145534 4.683 0.827 19.115 1.4951 -1.6561 -1.1729 +45157TIP3 H245535 4.603 0.937 19.049 -0.5716 -1.4864 1.4400 +45158TIP3 OH245536 0.537 0.576 21.527 -0.3709 -0.1746 0.1382 +45158TIP3 H145537 0.533 0.561 21.621 1.6680 1.5568 0.5495 +45158TIP3 H245538 0.599 0.511 21.494 0.3863 0.4555 0.3027 +45159TIP3 OH245539 7.414 9.804 3.193 0.1645 0.2654 -0.5203 +45159TIP3 H145540 7.503 9.778 3.217 0.1749 0.0231 -0.8097 +45159TIP3 H245541 7.359 9.729 3.219 -0.3078 1.3617 1.8899 +45160TIP3 OH245542 0.645 1.936 19.439 -0.3251 1.1526 0.3830 +45160TIP3 H145543 0.578 1.913 19.504 0.9201 0.0228 1.3101 +45160TIP3 H245544 0.631 2.030 19.424 -4.1703 0.4342 -1.8869 +45161TIP3 OH245545 8.404 9.605 19.374 0.1843 -0.9240 0.1174 +45161TIP3 H145546 8.358 9.540 19.428 0.6155 -0.0080 1.6469 +45161TIP3 H245547 8.343 9.625 19.304 -0.5488 -1.8975 0.4494 +45162TIP3 OH245548 0.413 9.379 3.652 0.4827 -0.1018 0.2578 +45162TIP3 H145549 0.381 9.463 3.684 -0.7594 -0.4837 0.0620 +45162TIP3 H245550 0.495 9.364 3.699 -0.2575 0.3132 1.7249 +45163TIP3 OH245551 8.913 3.999 19.009 0.2440 0.0353 0.5473 +45163TIP3 H145552 8.845 4.067 19.015 -0.3957 -0.3187 -1.8392 +45163TIP3 H245553 8.894 3.940 19.083 -2.8934 -0.7334 -0.6934 +45164TIP3 OH245554 8.671 10.582 22.325 0.0888 0.2075 0.4892 +45164TIP3 H145555 8.657 10.631 22.406 0.5217 -0.0206 0.7078 +45164TIP3 H245556 8.590 10.592 22.276 -0.5874 -0.5179 1.4044 +45165TIP3 OH245557 4.071 8.871 1.503 0.2371 0.8780 -0.3004 +45165TIP3 H145558 4.120 8.863 1.421 2.7867 1.3500 1.0642 +45165TIP3 H245559 4.069 8.965 1.521 -0.7565 0.8230 -0.0407 +45166TIP3 OH245560 9.685 6.714 21.547 -0.2700 0.0243 0.3047 +45166TIP3 H145561 9.767 6.724 21.498 -0.5022 0.3325 -0.0209 +45166TIP3 H245562 9.689 6.624 21.581 -0.0828 -0.1737 -0.2332 +45167TIP3 OH245563 10.849 6.581 1.051 0.4545 -0.3780 0.4166 +45167TIP3 H145564 10.923 6.594 0.993 0.5248 -1.3448 0.2806 +45167TIP3 H245565 10.880 6.611 1.137 0.8982 -0.4933 0.2979 +45168TIP3 OH245566 10.525 0.346 22.299 0.2747 0.3490 -0.7014 +45168TIP3 H145567 10.435 0.314 22.307 0.9636 -1.4727 0.5918 +45168TIP3 H245568 10.521 0.415 22.233 -1.8201 -0.6446 -1.7019 +45169TIP3 OH245569 0.116 4.621 0.210 -0.1241 -0.5977 -0.2569 +45169TIP3 H145570 0.167 4.612 0.129 -0.9524 -1.8863 -0.6632 +45169TIP3 H245571 0.182 4.635 0.278 0.7004 -1.1469 -0.9229 +45170TIP3 OH245572 10.681 0.516 3.275 -0.0174 -0.1347 0.1009 +45170TIP3 H145573 10.772 0.515 3.306 -0.2582 1.9200 0.9611 +45170TIP3 H245574 10.638 0.583 3.326 -1.9396 -0.7274 -0.6423 +45171TIP3 OH245575 5.694 9.012 2.755 0.1718 0.0752 0.3451 +45171TIP3 H145576 5.601 9.030 2.735 -0.3754 -2.0637 0.7791 +45171TIP3 H245577 5.741 9.045 2.678 -1.0077 0.6171 -0.1741 +45172TIP3 OH245578 8.018 7.526 20.399 -1.2356 -0.4614 0.0487 +45172TIP3 H145579 8.089 7.476 20.440 -1.3717 0.4512 1.4750 +45172TIP3 H245580 8.058 7.562 20.319 -0.9326 -2.2015 -0.6241 +45173TIP3 OH245581 10.621 1.930 2.974 0.0744 -0.4664 0.0551 +45173TIP3 H145582 10.665 1.990 2.913 -0.0423 0.8781 1.2170 +45173TIP3 H245583 10.540 1.976 2.998 0.4594 -0.5842 1.7457 +45174TIP3 OH245584 1.866 2.774 22.361 -0.0097 0.0894 0.1499 +45174TIP3 H145585 1.944 2.722 22.382 0.6257 1.2840 0.8960 +45174TIP3 H245586 1.818 2.722 22.297 1.4003 -0.6838 -0.3120 +45175TIP3 OH245587 0.563 5.993 20.054 0.0915 0.7351 0.3534 +45175TIP3 H145588 0.557 5.943 19.973 0.3992 1.6186 -0.2277 +45175TIP3 H245589 0.657 6.002 20.069 0.0549 -0.5639 1.5428 +45176TIP3 OH245590 9.000 7.160 20.053 -0.0240 -0.5508 0.5465 +45176TIP3 H145591 8.993 7.173 20.148 -0.2043 0.6433 0.3800 +45176TIP3 H245592 9.063 7.226 20.024 0.9657 -1.7058 -0.0165 +45177TIP3 OH245593 3.627 5.385 3.053 1.0324 0.5143 0.5726 +45177TIP3 H145594 3.547 5.392 3.000 1.6944 -0.3325 -0.5887 +45177TIP3 H245595 3.690 5.443 3.010 1.3952 0.2891 0.7918 +45178TIP3 OH245596 10.872 7.891 19.095 0.2982 0.2025 -0.3515 +45178TIP3 H145597 10.924 7.949 19.039 0.0978 2.0047 1.2152 +45178TIP3 H245598 10.916 7.893 19.180 -0.8986 -0.2532 0.3073 +45179TIP3 OH245599 1.822 4.952 22.201 -0.1423 0.3352 0.7980 +45179TIP3 H145600 1.907 4.993 22.186 -0.8413 1.5404 -0.0654 +45179TIP3 H245601 1.802 4.969 22.293 0.7155 -0.3235 1.1184 +45180TIP3 OH245602 6.867 4.598 3.830 -0.2795 0.2769 0.5218 +45180TIP3 H145603 6.839 4.653 3.757 2.0706 0.6548 -0.1914 +45180TIP3 H245604 6.882 4.512 3.791 1.8689 0.7024 0.2593 +45181TIP3 OH245605 5.005 1.563 22.158 -0.0083 0.1564 0.2479 +45181TIP3 H145606 4.971 1.642 22.201 0.7783 -0.3565 1.8658 +45181TIP3 H245607 5.098 1.582 22.142 -0.2441 0.2742 -1.1288 +45182TIP3 OH245608 2.163 3.812 21.425 -0.1440 -0.1756 -0.0193 +45182TIP3 H145609 2.073 3.783 21.412 -0.0355 -0.2560 -0.6077 +45182TIP3 H245610 2.162 3.906 21.405 -0.1846 -0.0857 0.3988 +45183TIP3 OH245611 2.791 3.704 0.972 -0.4094 0.1807 0.1719 +45183TIP3 H145612 2.812 3.690 1.065 0.6478 -0.6653 -0.1693 +45183TIP3 H245613 2.838 3.783 0.948 -0.3618 0.1781 0.2565 +45184TIP3 OH245614 7.693 4.232 20.143 -0.2032 0.0226 -0.5871 +45184TIP3 H145615 7.745 4.224 20.063 -1.3669 -0.2409 -1.3318 +45184TIP3 H245616 7.662 4.143 20.161 -0.7707 0.2470 -0.4210 +45185TIP3 OH245617 10.479 11.568 1.941 -0.1353 0.4155 0.0823 +45185TIP3 H145618 10.396 11.606 1.911 -0.1446 1.6116 1.5231 +45185TIP3 H245619 10.452 11.503 2.006 0.0004 -0.4323 -0.6877 +45186TIP3 OH245620 0.863 5.740 0.363 0.0148 -0.1466 0.4977 +45186TIP3 H145621 0.956 5.744 0.341 0.6514 -1.2630 2.7274 +45186TIP3 H245622 0.842 5.829 0.393 -0.3136 0.7732 -2.1746 +45187TIP3 OH245623 4.855 5.823 19.586 -0.0273 -0.1189 0.1799 +45187TIP3 H145624 4.859 5.919 19.589 -1.4895 0.0894 -2.2216 +45187TIP3 H245625 4.894 5.800 19.501 1.1126 -1.7554 1.0897 +45188TIP3 OH245626 1.723 2.621 3.353 -0.4067 -0.1562 0.4081 +45188TIP3 H145627 1.794 2.594 3.295 0.5907 -0.7364 1.8577 +45188TIP3 H245628 1.765 2.669 3.423 -1.8729 2.9315 -0.6548 +45189TIP3 OH245629 4.659 6.135 0.485 0.4971 -0.5908 0.2217 +45189TIP3 H145630 4.587 6.188 0.520 0.2678 -1.3226 0.8833 +45189TIP3 H245631 4.655 6.149 0.390 -0.4156 -0.5063 0.2610 +45190TIP3 OH245632 9.465 5.086 22.378 -0.8473 0.1853 0.2243 +45190TIP3 H145633 9.450 5.073 22.472 -0.2179 0.1490 0.3263 +45190TIP3 H245634 9.436 5.004 22.338 0.1523 -0.3407 0.5389 +45191TIP3 OH245635 0.505 4.623 1.595 -0.1478 0.2657 0.3175 +45191TIP3 H145636 0.577 4.591 1.651 0.5536 1.0783 -0.0991 +45191TIP3 H245637 0.488 4.712 1.626 0.7296 0.9883 -1.1931 +45192TIP3 OH245638 6.607 1.609 20.615 -0.5925 0.1255 -0.0939 +45192TIP3 H145639 6.625 1.541 20.550 -2.0142 0.1190 -0.5086 +45192TIP3 H245640 6.661 1.684 20.587 -2.2419 0.6394 -2.1838 +45193TIP3 OH245641 2.708 6.275 19.681 0.0012 0.2582 0.0609 +45193TIP3 H145642 2.731 6.191 19.721 -3.4526 -0.6236 0.4700 +45193TIP3 H245643 2.740 6.268 19.592 1.0160 -0.9073 0.4840 +45194TIP3 OH245644 1.889 8.828 3.760 0.0668 0.4598 -0.4188 +45194TIP3 H145645 1.794 8.830 3.768 -0.0608 -0.4011 -1.4320 +45194TIP3 H245646 1.906 8.840 3.666 0.9715 0.9575 -0.2031 +45195TIP3 OH245647 0.874 7.193 3.237 -0.3997 0.0814 0.4414 +45195TIP3 H145648 0.900 7.124 3.176 -1.7056 -0.4578 0.4738 +45195TIP3 H245649 0.917 7.272 3.203 0.4527 -0.5832 -0.0550 +45196TIP3 OH245650 2.997 5.836 21.385 0.2138 -0.0701 -0.2772 +45196TIP3 H145651 3.059 5.814 21.454 -0.5559 -0.3008 0.3533 +45196TIP3 H245652 3.006 5.931 21.375 0.9032 -0.1433 -0.4332 +45197TIP3 OH245653 4.939 1.797 19.833 0.0492 -0.1927 0.2348 +45197TIP3 H145654 5.014 1.798 19.774 1.1847 1.3214 1.6158 +45197TIP3 H245655 4.864 1.813 19.776 1.1299 1.4756 -0.8287 +45198TIP3 OH245656 6.910 8.629 20.227 0.2333 -0.0683 -0.1216 +45198TIP3 H145657 6.977 8.634 20.159 1.2072 -0.3673 0.7969 +45198TIP3 H245658 6.913 8.538 20.257 -0.0352 0.1132 0.4697 +45199TIP3 OH245659 9.166 0.485 1.724 0.8772 0.0345 0.5837 +45199TIP3 H145660 9.226 0.471 1.651 2.8120 -0.7515 2.2191 +45199TIP3 H245661 9.199 0.564 1.768 0.2684 0.0103 1.1027 +45200TIP3 OH245662 5.080 4.712 21.230 1.0020 -0.0750 -0.3246 +45200TIP3 H145663 5.144 4.761 21.177 0.8545 -0.6910 -1.0917 +45200TIP3 H245664 5.045 4.777 21.291 2.0751 0.3641 -0.1486 +45201TIP3 OH245665 6.198 11.061 19.568 -0.6287 0.1160 -0.3595 +45201TIP3 H145666 6.212 10.999 19.496 -0.1707 0.0635 -0.2253 +45201TIP3 H245667 6.115 11.103 19.546 -1.7875 -1.6679 0.3405 +45202TIP3 OH245668 10.133 7.063 0.850 0.0444 -0.0929 -0.0290 +45202TIP3 H145669 10.155 7.154 0.869 -1.6910 0.5480 -0.8164 +45202TIP3 H245670 10.173 7.045 0.765 -1.1365 0.5679 -0.7490 +45203TIP3 OH245671 4.743 5.848 20.538 0.5496 0.0901 -0.3145 +45203TIP3 H145672 4.767 5.938 20.560 -0.7279 0.9404 -2.1323 +45203TIP3 H245673 4.761 5.840 20.445 -2.1751 -0.4912 -0.9020 +45204TIP3 OH245674 4.817 2.468 0.412 -0.0819 -0.0490 0.4923 +45204TIP3 H145675 4.877 2.431 0.347 -1.3411 -0.3557 -0.5480 +45204TIP3 H245676 4.872 2.523 0.468 1.4758 -1.7289 0.7124 +45205TIP3 OH245677 6.117 10.350 19.500 -0.8400 -0.6065 0.5391 +45205TIP3 H145678 6.029 10.374 19.471 -0.5930 0.0068 0.2815 +45205TIP3 H245679 6.153 10.431 19.536 -0.5568 -0.9751 1.0973 +45206TIP3 OH245680 6.427 9.223 3.304 0.3653 1.0060 0.2334 +45206TIP3 H145681 6.453 9.201 3.215 -0.2483 0.6393 0.1390 +45206TIP3 H245682 6.363 9.156 3.327 0.9105 0.7768 1.1481 +45207TIP3 OH245683 1.480 7.100 3.482 1.0451 0.2820 -0.1470 +45207TIP3 H145684 1.478 7.011 3.518 1.9343 0.6819 0.9189 +45207TIP3 H245685 1.556 7.141 3.522 1.2873 1.1956 -1.4686 +45208TIP3 OH245686 5.967 8.896 19.955 0.4918 0.4313 -0.0389 +45208TIP3 H145687 5.953 8.947 19.875 0.2188 0.6294 0.1367 +45208TIP3 H245688 6.057 8.915 19.980 0.0005 1.8437 0.7449 +45209TIP3 OH245689 7.615 4.787 21.386 0.6728 -0.2315 0.3844 +45209TIP3 H145690 7.556 4.795 21.460 -1.9383 0.5287 -1.6273 +45209TIP3 H245691 7.592 4.860 21.329 1.3668 -1.7176 -1.9539 +45210TIP3 OH245692 11.014 2.237 1.713 -0.3399 0.1800 -0.1420 +45210TIP3 H145693 11.078 2.169 1.693 0.5535 1.3087 -1.2956 +45210TIP3 H245694 10.978 2.262 1.628 -0.6805 1.0961 0.2566 +45211TIP3 OH245695 0.220 4.457 1.636 -0.2714 0.1846 -0.2296 +45211TIP3 H145696 0.282 4.522 1.669 1.1771 -1.2274 -0.0611 +45211TIP3 H245697 0.246 4.443 1.545 0.4045 -1.2146 0.1495 +45212TIP3 OH245698 6.125 9.912 0.873 0.2931 0.2654 0.2189 +45212TIP3 H145699 6.080 9.993 0.896 -2.5098 -1.2406 0.6016 +45212TIP3 H245700 6.143 9.870 0.957 0.2726 -0.2024 -0.0038 +45213TIP3 OH245701 0.166 0.802 21.278 0.0340 0.5844 -0.2459 +45213TIP3 H145702 0.158 0.707 21.279 -0.7134 0.5798 -2.2161 +45213TIP3 H245703 0.097 0.831 21.218 1.5861 2.1951 -1.3414 +45214TIP3 OH245704 11.165 4.007 2.030 0.1238 -0.1964 0.0591 +45214TIP3 H145705 11.188 4.066 2.103 0.6425 -0.6345 0.2509 +45214TIP3 H245706 11.204 3.923 2.053 -0.3901 -0.5546 -0.3454 +45215TIP3 OH245707 5.244 9.739 1.350 -0.6543 0.2509 0.5770 +45215TIP3 H145708 5.289 9.723 1.267 -1.6991 0.2245 -0.0164 +45215TIP3 H245709 5.252 9.657 1.398 1.5492 0.8453 1.3258 +45216TIP3 OH245710 10.604 7.451 19.971 -0.2307 -0.1694 0.1597 +45216TIP3 H145711 10.591 7.371 19.920 1.2599 -0.5470 0.3372 +45216TIP3 H245712 10.656 7.423 20.047 0.9431 1.0850 -0.1542 +45217TIP3 OH245713 8.585 10.641 0.462 0.0319 0.2338 0.2793 +45217TIP3 H145714 8.655 10.638 0.528 -1.2640 -2.3735 1.7210 +45217TIP3 H245715 8.506 10.662 0.512 -1.2848 -3.4272 0.0741 +45218TIP3 OH245716 6.307 5.847 0.187 -0.0469 -0.1506 0.4763 +45218TIP3 H145717 6.399 5.821 0.197 -0.2220 -0.5257 1.1863 +45218TIP3 H245718 6.287 5.897 0.266 -0.4572 -0.0737 0.3281 +45219TIP3 OH245719 1.893 2.623 21.342 0.0091 0.0044 0.4657 +45219TIP3 H145720 1.884 2.534 21.307 0.7951 -0.0198 0.2935 +45219TIP3 H245721 1.918 2.611 21.433 0.1948 0.0463 0.4214 +45220TIP3 OH245722 1.353 11.106 2.827 -0.3789 -0.1080 0.4382 +45220TIP3 H145723 1.372 11.144 2.742 -0.9790 1.6622 1.0520 +45220TIP3 H245724 1.342 11.181 2.885 -1.3756 -1.2340 1.7723 +45221TIP3 OH245725 10.793 8.498 22.099 -0.0692 0.0574 -0.3238 +45221TIP3 H145726 10.731 8.531 22.163 -1.0439 -0.8524 -0.7641 +45221TIP3 H245727 10.879 8.525 22.132 -0.2808 -2.4584 2.6756 +45222TIP3 OH245728 8.480 10.862 20.282 -0.1948 -0.2087 -0.3222 +45222TIP3 H145729 8.526 10.802 20.224 -0.6440 1.2155 -2.2390 +45222TIP3 H245730 8.512 10.949 20.258 0.6161 0.4043 2.5302 +45223TIP3 OH245731 1.848 5.734 1.664 0.0572 -0.3636 0.8683 +45223TIP3 H145732 1.763 5.740 1.708 0.2923 1.5150 1.1685 +45223TIP3 H245733 1.848 5.809 1.604 0.4750 -1.8362 -1.0510 +45224TIP3 OH245734 2.831 5.360 20.746 -0.3177 0.1580 0.5053 +45224TIP3 H145735 2.909 5.374 20.692 -1.1956 0.3573 -0.7502 +45224TIP3 H245736 2.763 5.334 20.684 -1.5028 0.8961 1.4429 +45225TIP3 OH245737 0.714 4.681 22.138 0.6734 -0.2580 0.1548 +45225TIP3 H145738 0.744 4.769 22.115 0.5362 -0.3755 -0.4817 +45225TIP3 H245739 0.768 4.657 22.214 -0.3286 0.9679 1.3123 +45226TIP3 OH245740 0.055 3.539 0.722 -0.1182 -0.3555 0.4060 +45226TIP3 H145741 0.127 3.484 0.692 -0.7979 -0.8519 -0.3390 +45226TIP3 H245742 0.017 3.576 0.642 -0.4084 0.2646 0.8208 +45227TIP3 OH245743 3.847 4.927 2.807 0.1659 0.1083 0.0786 +45227TIP3 H145744 3.786 5.000 2.802 0.1592 0.0741 -0.4622 +45227TIP3 H245745 3.822 4.879 2.886 -0.2222 0.3431 0.0975 +45228TIP3 OH245746 7.939 8.862 1.553 -0.3815 -0.3156 0.0847 +45228TIP3 H145747 7.901 8.922 1.617 -2.4816 -0.8496 -0.5846 +45228TIP3 H245748 7.865 8.833 1.501 0.7325 -2.6241 -0.3298 +45229TIP3 OH245749 2.800 9.739 3.529 -0.1842 0.0193 0.0769 +45229TIP3 H145750 2.843 9.738 3.615 -0.9063 0.0407 0.4432 +45229TIP3 H245751 2.767 9.828 3.519 1.6543 0.6237 -1.1303 +45230TIP3 OH245752 5.035 8.382 0.800 -0.0914 0.4059 -0.7020 +45230TIP3 H145753 5.049 8.290 0.780 -1.4244 -0.0650 0.4003 +45230TIP3 H245754 5.115 8.409 0.845 -0.3330 -0.6751 0.4321 +45231TIP3 OH245755 7.906 4.372 0.234 -0.5541 0.3711 -0.5965 +45231TIP3 H145756 7.830 4.429 0.224 1.6046 3.7145 0.4553 +45231TIP3 H245757 7.903 4.343 0.326 -0.2984 0.9218 -0.4130 +45232TIP3 OH245758 3.302 9.267 18.602 0.4589 -0.6458 0.7980 +45232TIP3 H145759 3.225 9.286 18.549 1.2888 -0.5793 -0.4360 +45232TIP3 H245760 3.291 9.175 18.628 0.4357 -0.9483 -0.2242 +45233TIP3 OH245761 6.307 8.412 19.495 -0.1073 -0.1636 0.7554 +45233TIP3 H145762 6.265 8.351 19.435 -0.0778 0.4337 0.1065 +45233TIP3 H245763 6.301 8.371 19.581 2.9555 -2.7451 -0.0662 +45234TIP3 OH245764 4.899 5.170 20.076 0.1186 0.0016 0.1294 +45234TIP3 H145765 4.988 5.173 20.041 0.9407 -0.8084 1.9822 +45234TIP3 H245766 4.889 5.080 20.107 -1.8903 -0.3186 -1.2657 +45235TIP3 OH245767 8.237 7.772 19.315 0.3103 0.4403 0.6284 +45235TIP3 H145768 8.249 7.692 19.368 -0.3179 1.5412 2.5339 +45235TIP3 H245769 8.223 7.841 19.379 1.2556 2.1988 -0.9692 +45236TIP3 OH245770 0.294 2.695 3.880 0.2320 -0.5823 0.3747 +45236TIP3 H145771 0.310 2.789 3.884 1.6102 -0.6906 -1.3963 +45236TIP3 H245772 0.205 2.687 3.844 0.9192 0.0986 -1.6208 +45237TIP3 OH245773 5.578 10.673 21.424 0.3047 0.1210 0.4375 +45237TIP3 H145774 5.626 10.736 21.370 -0.5069 0.8651 0.5768 +45237TIP3 H245775 5.647 10.625 21.471 1.0222 -0.4367 -1.1036 +45238TIP3 OH245776 7.852 1.838 18.838 0.5454 -0.7192 0.0386 +45238TIP3 H145777 7.889 1.896 18.772 -0.9505 1.9643 1.3911 +45238TIP3 H245778 7.763 1.822 18.810 -0.3096 0.9482 1.5834 +45239TIP3 OH245779 7.229 1.241 19.539 -0.1960 0.4530 -0.1466 +45239TIP3 H145780 7.140 1.223 19.510 -0.4057 0.5488 0.4202 +45239TIP3 H245781 7.232 1.208 19.629 0.1075 1.1356 0.1037 +45240TIP3 OH245782 5.626 6.320 1.920 0.2226 -0.4242 0.5128 +45240TIP3 H145783 5.676 6.315 1.839 -1.1098 -0.0305 -0.3515 +45240TIP3 H245784 5.666 6.254 1.977 0.3150 -1.6688 -0.9497 +45241TIP3 OH245785 4.204 1.069 20.856 -0.0174 0.6072 0.0065 +45241TIP3 H145786 4.292 1.095 20.829 -0.3018 0.9169 -0.6461 +45241TIP3 H245787 4.204 0.974 20.850 -0.1504 0.6739 -1.3706 +45242TIP3 OH245788 7.463 6.754 19.797 -0.2946 0.0780 -0.0622 +45242TIP3 H145789 7.452 6.802 19.879 2.0365 0.5420 0.0354 +45242TIP3 H245790 7.554 6.727 19.796 -0.8220 -1.9374 -1.4582 +45243TIP3 OH245791 3.667 0.253 22.001 -0.5084 -0.3043 0.0658 +45243TIP3 H145792 3.719 0.279 21.925 -2.3091 -1.0836 -1.5276 +45243TIP3 H245793 3.701 0.167 22.024 -0.9457 -0.7642 -0.9049 +45244TIP3 OH245794 8.628 3.820 2.231 0.0052 0.5900 0.0072 +45244TIP3 H145795 8.637 3.737 2.277 0.5282 -0.0004 -1.1300 +45244TIP3 H245796 8.698 3.819 2.165 0.4538 2.2168 0.3962 +45245TIP3 OH245797 4.169 4.524 21.662 0.0334 -0.5243 0.4338 +45245TIP3 H145798 4.247 4.469 21.664 0.5367 0.0825 -1.1985 +45245TIP3 H245799 4.194 4.603 21.710 0.0774 -0.7640 0.8054 +45246TIP3 OH245800 4.163 8.364 21.002 0.2876 0.4628 -0.7335 +45246TIP3 H145801 4.203 8.385 20.918 0.2905 1.6233 -0.4531 +45246TIP3 H245802 4.139 8.449 21.040 1.2969 0.0497 0.9479 +45247TIP3 OH245803 1.582 5.633 1.011 -0.2625 0.0794 -0.2498 +45247TIP3 H145804 1.486 5.638 1.006 -0.4814 2.0107 2.9585 +45247TIP3 H245805 1.599 5.559 1.070 0.3645 -1.0746 -1.8071 +45248TIP3 OH245806 4.277 0.116 0.970 -0.3491 0.3915 -0.6931 +45248TIP3 H145807 4.298 0.024 0.987 0.6748 1.0890 2.5717 +45248TIP3 H245808 4.340 0.143 0.903 -0.1470 -1.0736 -1.1288 +45249TIP3 OH245809 3.093 4.312 0.956 0.2409 -0.1295 -0.0302 +45249TIP3 H145810 3.108 4.388 0.900 -1.5413 -0.4397 -0.9956 +45249TIP3 H245811 3.166 4.253 0.936 0.8702 0.7135 -0.3108 +45250TIP3 OH245812 2.334 0.481 20.966 -0.4075 0.2384 -0.7393 +45250TIP3 H145813 2.415 0.457 21.013 -1.0114 -2.4976 -0.8828 +45250TIP3 H245814 2.273 0.507 21.035 -0.1077 0.0013 -0.3786 +45251TIP3 OH245815 0.093 2.705 21.275 0.9397 0.0764 0.8841 +45251TIP3 H145816 0.022 2.761 21.309 -0.0581 -0.2563 -0.5648 +45251TIP3 H245817 0.153 2.766 21.232 0.0313 0.1010 -0.3946 +45252TIP3 OH245818 6.143 8.115 1.238 -0.0176 -0.3845 0.3057 +45252TIP3 H145819 6.150 8.021 1.220 -0.3290 -0.2857 -0.3851 +45252TIP3 H245820 6.120 8.153 1.153 0.4784 0.3613 0.4969 +45253TIP3 OH245821 2.724 7.471 3.726 0.0987 -0.5294 -0.8469 +45253TIP3 H145822 2.747 7.461 3.633 -0.2742 -0.5655 -0.9388 +45253TIP3 H245823 2.786 7.535 3.760 0.8915 -1.2610 -0.8776 +45254TIP3 OH245824 2.554 4.607 20.989 0.6075 -0.1726 -0.3188 +45254TIP3 H145825 2.537 4.697 21.018 -0.8424 -0.0135 -1.5685 +45254TIP3 H245826 2.469 4.563 20.994 1.0391 -1.1188 -0.9222 +45255TIP3 OH245827 8.719 3.987 3.484 -0.0743 -0.4761 -0.5701 +45255TIP3 H145828 8.760 3.960 3.402 0.5102 -2.4715 0.3168 +45255TIP3 H245829 8.720 4.083 3.481 0.5484 -0.4984 -2.5704 +45256TIP3 OH245830 2.143 8.287 22.237 1.0285 0.8487 0.1919 +45256TIP3 H145831 2.214 8.329 22.189 1.9812 1.6102 2.1218 +45256TIP3 H245832 2.159 8.311 22.329 0.5276 -2.1494 1.1838 +45257TIP3 OH245833 0.517 5.329 19.706 -0.4308 0.0009 0.5943 +45257TIP3 H145834 0.544 5.239 19.687 0.5243 0.2502 0.7393 +45257TIP3 H245835 0.426 5.321 19.734 -0.1223 -1.0217 1.3755 +45258TIP3 OH245836 7.008 4.929 1.495 -0.8496 -0.0468 -0.2060 +45258TIP3 H145837 6.923 4.888 1.480 -0.3533 -1.2344 0.1099 +45258TIP3 H245838 7.071 4.859 1.483 -0.0522 0.2477 1.8275 +45259TIP3 OH245839 9.884 2.811 1.067 0.3670 -0.4223 0.8387 +45259TIP3 H145840 9.808 2.830 1.012 -0.7676 -1.0889 2.1318 +45259TIP3 H245841 9.942 2.760 1.010 -0.0997 0.1470 -0.1772 +45260TIP3 OH245842 10.508 5.544 20.007 0.0747 -0.6554 -0.4484 +45260TIP3 H145843 10.516 5.575 20.097 0.8145 -0.8593 -0.4347 +45260TIP3 H245844 10.543 5.616 19.954 1.8058 -1.4105 -0.4159 +45261TIP3 OH245845 9.257 0.401 2.382 -0.4680 -0.7808 0.4910 +45261TIP3 H145846 9.334 0.415 2.437 -0.1526 -0.1789 -0.0982 +45261TIP3 H245847 9.287 0.344 2.311 -0.2402 0.4255 -0.4106 +45262TIP3 OH245848 9.955 3.204 0.436 -0.2834 0.1404 0.3221 +45262TIP3 H145849 9.873 3.161 0.411 0.4253 -0.8760 -0.3348 +45262TIP3 H245850 9.967 3.181 0.528 -1.8101 2.1066 1.0753 +45263TIP3 OH245851 7.503 9.729 1.168 0.3962 0.2765 -0.2439 +45263TIP3 H145852 7.573 9.663 1.170 0.4050 0.2937 0.4738 +45263TIP3 H245853 7.438 9.694 1.107 -0.7566 -1.6233 1.8919 +45264TIP3 OH245854 0.718 6.731 1.251 0.0999 -0.2497 0.0423 +45264TIP3 H145855 0.767 6.813 1.253 -0.4933 0.1173 0.0099 +45264TIP3 H245856 0.733 6.691 1.336 -0.2223 0.2713 0.3485 +45265TIP3 OH245857 6.955 4.915 20.605 -0.8591 -0.0042 0.1682 +45265TIP3 H145858 6.872 4.930 20.649 -1.3457 0.6627 -0.9437 +45265TIP3 H245859 6.999 5.000 20.606 -0.4475 -0.2154 0.2218 +45266TIP3 OH245860 4.595 9.170 0.501 -0.1847 -0.2073 0.6520 +45266TIP3 H145861 4.690 9.174 0.503 -0.1533 -0.6864 0.1753 +45266TIP3 H245862 4.567 9.262 0.498 0.2665 -0.0764 0.3556 +45267TIP3 OH245863 2.379 6.859 20.696 0.0343 -0.4824 0.6781 +45267TIP3 H145864 2.384 6.947 20.659 0.4546 -0.4048 0.9133 +45267TIP3 H245865 2.411 6.802 20.626 -0.6573 -0.4965 0.3680 +45268TIP3 OH245866 4.294 0.005 21.085 -0.2824 -0.2713 0.2802 +45268TIP3 H145867 4.322 0.058 21.011 0.1778 -3.4089 -1.9694 +45268TIP3 H245868 4.201 0.027 21.096 0.1554 1.7624 0.1922 +45269TIP3 OH245869 10.324 6.319 2.583 -0.4823 0.5046 0.4455 +45269TIP3 H145870 10.251 6.257 2.574 0.1149 0.0661 -2.4013 +45269TIP3 H245871 10.401 6.268 2.559 0.6532 1.2454 2.3997 +45270TIP3 OH245872 9.977 7.696 18.657 -0.3942 -0.5882 -0.6077 +45270TIP3 H145873 9.962 7.601 18.661 -0.4725 -0.5524 -0.0811 +45270TIP3 H245874 9.891 7.733 18.635 -0.1919 -0.6961 -1.6476 +45271TIP3 OH245875 10.447 9.389 20.865 -0.4703 -0.5532 -0.1303 +45271TIP3 H145876 10.373 9.368 20.923 1.0233 -1.4573 1.5789 +45271TIP3 H245877 10.523 9.352 20.910 1.0813 0.6254 -1.6565 +45272TIP3 OH245878 5.947 3.447 2.497 0.4941 -0.4427 -0.6499 +45272TIP3 H145879 5.899 3.399 2.429 3.1256 -1.4506 -1.9214 +45272TIP3 H245880 5.904 3.422 2.579 -2.0636 -0.0721 -1.7600 +45273TIP3 OH245881 3.608 1.035 20.678 0.0183 -0.2600 0.1499 +45273TIP3 H145882 3.551 1.031 20.601 -1.8178 -0.9231 1.4589 +45273TIP3 H245883 3.552 1.007 20.751 1.8747 -0.3547 1.6320 +45274TIP3 OH245884 9.029 3.543 20.413 -0.2239 0.3162 -0.2088 +45274TIP3 H145885 9.036 3.561 20.319 0.5307 -1.4476 -0.5398 +45274TIP3 H245886 9.073 3.617 20.455 0.6728 0.4515 -1.3252 +45275TIP3 OH245887 10.573 6.523 22.147 -0.6736 0.2374 -0.0017 +45275TIP3 H145888 10.586 6.433 22.117 1.2917 0.9536 -1.5365 +45275TIP3 H245889 10.568 6.574 22.067 -2.5411 1.4382 0.8338 +45276TIP3 OH245890 2.101 1.280 21.584 -0.0991 0.1374 0.1869 +45276TIP3 H145891 2.008 1.287 21.564 -0.3420 0.8656 1.4185 +45276TIP3 H245892 2.134 1.369 21.573 -0.1006 0.4254 2.1300 +45277TIP3 OH245893 7.122 8.895 1.649 -0.0028 0.0526 0.5824 +45277TIP3 H145894 7.144 8.964 1.713 -1.9115 1.1256 0.1496 +45277TIP3 H245895 7.111 8.942 1.566 0.9246 -1.1231 -0.2528 +45278TIP3 OH245896 9.581 3.895 0.299 0.2438 -0.1812 -0.1109 +45278TIP3 H145897 9.590 3.836 0.374 -0.4912 -0.8664 -0.5518 +45278TIP3 H245898 9.575 3.982 0.338 0.6680 -0.4510 0.5820 +45279TIP3 OH245899 3.313 7.128 2.357 -0.0191 0.4476 0.5026 +45279TIP3 H145900 3.379 7.061 2.376 -0.6167 -0.1006 0.7025 +45279TIP3 H245901 3.260 7.090 2.287 -0.6814 0.4758 0.9740 +45280TIP3 OH245902 5.293 3.009 21.068 -0.5738 0.4551 -0.1401 +45280TIP3 H145903 5.322 3.041 20.983 -0.4492 -0.5350 -0.4883 +45280TIP3 H245904 5.283 2.914 21.055 0.5651 0.1130 1.2625 +45281TIP3 OH245905 10.533 0.969 2.689 0.5536 -0.0793 -0.5804 +45281TIP3 H145906 10.600 1.012 2.637 0.7428 -0.2850 -0.5090 +45281TIP3 H245907 10.493 1.039 2.740 -0.0653 0.2285 -1.4674 +45282TIP3 OH245908 4.677 1.103 19.349 -0.0956 0.1902 0.0221 +45282TIP3 H145909 4.737 1.033 19.323 0.4092 0.2705 0.9246 +45282TIP3 H245910 4.651 1.144 19.266 0.0979 -0.6519 -0.4683 +45283TIP3 OH245911 10.587 9.213 22.336 -0.1643 0.4590 0.9956 +45283TIP3 H145912 10.523 9.254 22.395 -1.1917 -1.2201 1.1162 +45283TIP3 H245913 10.547 9.130 22.311 1.0967 0.2743 -0.5868 +45284TIP3 OH245914 4.311 4.301 21.536 -0.0985 0.2033 0.4887 +45284TIP3 H145915 4.237 4.329 21.482 1.5766 0.0406 -2.0606 +45284TIP3 H245916 4.297 4.206 21.547 0.1732 -0.0051 -0.7966 +45285TIP3 OH245917 2.391 8.960 19.302 0.2079 -0.2451 -0.8240 +45285TIP3 H145918 2.335 9.003 19.238 -0.6851 -0.5515 -0.2538 +45285TIP3 H245919 2.333 8.901 19.350 0.3187 1.7264 1.9203 +45286TIP3 OH245920 5.957 1.617 19.491 -0.2208 0.2850 -0.4773 +45286TIP3 H145921 5.964 1.630 19.396 -1.1243 2.3010 -0.3091 +45286TIP3 H245922 6.044 1.639 19.525 0.6055 -1.9670 -0.9083 +45287TIP3 OH245923 2.687 7.888 22.280 0.4138 -0.3479 0.1416 +45287TIP3 H145924 2.675 7.803 22.237 -0.5127 0.3143 -0.9811 +45287TIP3 H245925 2.625 7.888 22.352 -1.3804 0.2739 -1.3219 +45288TIP3 OH245926 1.605 9.218 1.706 -0.5130 -0.3286 0.1070 +45288TIP3 H145927 1.513 9.194 1.718 -0.9805 1.0739 -0.5527 +45288TIP3 H245928 1.603 9.297 1.653 1.0108 0.6112 1.3487 +45289TIP3 OH245929 0.793 6.929 19.467 -0.3099 0.1937 -0.5885 +45289TIP3 H145930 0.796 6.895 19.378 1.5230 -0.7303 -0.2200 +45289TIP3 H245931 0.885 6.935 19.494 -0.7596 1.5443 0.8425 +45290TIP3 OH245932 9.117 3.232 21.579 -0.0163 0.5903 0.5740 +45290TIP3 H145933 9.186 3.271 21.633 0.3045 -0.5216 0.9881 +45290TIP3 H245934 9.160 3.212 21.496 0.7516 -1.8961 1.4707 +45291TIP3 OH245935 2.755 1.159 21.611 -0.6931 -0.4736 0.1598 +45291TIP3 H145936 2.738 1.102 21.536 -0.7330 -0.3755 0.0938 +45291TIP3 H245937 2.728 1.246 21.581 -1.4552 -0.5678 0.5605 +45292TIP3 OH245938 4.580 10.339 0.059 -0.2519 -0.1404 -0.2388 +45292TIP3 H145939 4.549 10.331 -0.031 -3.2282 0.7068 0.5826 +45292TIP3 H245940 4.555 10.428 0.085 2.3384 0.3593 0.8655 +45293TIP3 OH245941 9.686 5.656 0.529 0.5678 -0.2297 0.5040 +45293TIP3 H145942 9.681 5.751 0.538 -0.8122 -0.2790 0.4922 +45293TIP3 H245943 9.770 5.632 0.569 0.4507 0.8847 1.4795 +45294TIP3 OH245944 10.564 10.145 21.806 -0.5077 0.7057 -0.5183 +45294TIP3 H145945 10.553 10.221 21.863 0.2573 1.1163 -0.9055 +45294TIP3 H245946 10.518 10.074 21.851 1.3794 0.6223 1.3986 +45295TIP3 OH245947 10.125 8.027 2.980 0.3740 -0.0757 -0.4386 +45295TIP3 H145948 10.147 7.991 3.066 2.0676 1.2139 -0.2844 +45295TIP3 H245949 10.041 8.070 2.993 0.2883 -0.4715 0.3884 +45296TIP3 OH245950 2.074 4.541 18.949 -0.2550 -0.1495 0.1707 +45296TIP3 H145951 2.023 4.547 18.868 0.0581 0.9424 0.0387 +45296TIP3 H245952 2.008 4.535 19.018 -0.5662 0.4746 -0.0587 +45297TIP3 OH245953 4.600 8.484 20.898 0.1329 0.3426 0.1351 +45297TIP3 H145954 4.634 8.538 20.827 0.5713 -0.7461 -0.5170 +45297TIP3 H245955 4.506 8.479 20.881 0.0708 0.9817 0.2671 +45298TIP3 OH245956 5.985 10.808 20.374 0.4465 -0.4327 -0.4087 +45298TIP3 H145957 5.892 10.806 20.348 0.9705 -2.5652 -2.4594 +45298TIP3 H245958 6.020 10.886 20.330 -0.3271 0.4095 0.4043 +45299TIP3 OH245959 1.523 3.274 20.335 -0.8905 0.2552 0.2850 +45299TIP3 H145960 1.603 3.231 20.366 -1.6235 -0.2960 1.4629 +45299TIP3 H245961 1.545 3.303 20.246 -0.3313 -2.5172 -0.5795 +45300TIP3 OH245962 2.301 6.133 1.070 -0.0954 -0.3232 -0.5290 +45300TIP3 H145963 2.300 6.122 1.165 0.2182 0.6677 -0.3982 +45300TIP3 H245964 2.394 6.134 1.047 -0.1664 -0.3468 -0.8171 +45301TIP3 OH245965 8.654 5.630 21.773 0.6959 -0.1501 -0.1071 +45301TIP3 H145966 8.705 5.560 21.814 -0.1442 -1.9708 -1.9915 +45301TIP3 H245967 8.566 5.593 21.765 -1.0772 2.8251 2.9247 +45302TIP3 OH245968 2.500 8.149 21.610 -0.2168 -0.7273 -0.2265 +45302TIP3 H145969 2.561 8.223 21.614 1.8626 -2.2476 -1.6162 +45302TIP3 H245970 2.414 8.188 21.628 0.8616 1.8791 -0.2112 +45303TIP3 OH245971 0.083 1.748 19.053 -0.0837 -0.2286 -0.6884 +45303TIP3 H145972 0.039 1.689 18.992 -4.7939 0.4147 1.5810 +45303TIP3 H245973 0.045 1.834 19.034 -1.4574 0.0646 2.6095 +45304TIP3 OH245974 4.341 6.816 19.070 0.1261 0.0243 -0.1228 +45304TIP3 H145975 4.279 6.770 19.013 -0.4865 -0.0040 0.5561 +45304TIP3 H245976 4.372 6.748 19.131 1.8418 -0.2816 -1.2677 +45305TIP3 OH245977 1.492 2.082 20.485 0.0598 0.1899 -0.3616 +45305TIP3 H145978 1.458 1.999 20.453 -0.6001 0.2278 0.2295 +45305TIP3 H245979 1.424 2.146 20.464 0.3932 0.5168 -0.4622 +45306TIP3 OH245980 8.592 9.392 2.692 -0.1835 0.2727 -0.5518 +45306TIP3 H145981 8.579 9.313 2.640 -0.4857 0.2818 -0.4899 +45306TIP3 H245982 8.539 9.379 2.771 2.6018 -1.0690 1.2379 +45307TIP3 OH245983 8.413 5.323 22.218 -0.0289 0.0513 -0.1822 +45307TIP3 H145984 8.421 5.379 22.141 -1.4393 -1.7738 -1.7462 +45307TIP3 H245985 8.322 5.295 22.218 0.2852 -1.0835 1.3815 +45308TIP3 OH245986 11.044 7.673 2.613 0.3508 -0.6138 0.4262 +45308TIP3 H145987 11.018 7.669 2.706 0.1108 -2.0507 0.3184 +45308TIP3 H245988 10.964 7.648 2.566 0.8989 -1.4201 -0.0862 +45309TIP3 OH245989 6.794 2.000 20.364 -0.3196 0.5104 0.4519 +45309TIP3 H145990 6.727 1.971 20.303 1.0168 1.5008 -1.6129 +45309TIP3 H245991 6.774 2.093 20.380 0.8655 1.0045 -0.7222 +45310TIP3 OH245992 0.238 9.705 2.367 -0.2141 0.3145 0.1472 +45310TIP3 H145993 0.321 9.674 2.403 -0.5369 -0.0215 0.6171 +45310TIP3 H245994 0.197 9.753 2.439 -0.9713 -0.5656 0.3248 +45311TIP3 OH245995 4.684 4.599 21.774 -0.3766 -0.1584 0.6343 +45311TIP3 H145996 4.728 4.569 21.695 -1.0782 0.8717 -0.1823 +45311TIP3 H245997 4.597 4.561 21.769 -0.5754 0.2857 0.6660 +45312TIP3 OH245998 8.149 6.675 0.257 -0.5052 -0.8904 -0.0075 +45312TIP3 H145999 8.201 6.749 0.289 -0.5219 -1.1229 0.5677 +45312TIP3 H246000 8.147 6.687 0.162 -1.9279 0.8085 0.1704 +45313TIP3 OH246001 4.770 5.826 0.374 -0.5978 -0.2447 -0.1999 +45313TIP3 H146002 4.857 5.806 0.342 -1.1804 -1.0116 -1.3707 +45313TIP3 H246003 4.777 5.817 0.469 0.4058 -1.0704 -0.3316 +45314TIP3 OH246004 5.214 10.324 0.159 0.3047 -0.1947 -0.2080 +45314TIP3 H146005 5.154 10.252 0.181 -0.9685 0.8305 -0.2369 +45314TIP3 H246006 5.224 10.372 0.241 1.8192 -0.8643 0.0180 +45315TIP3 OH246007 -0.002 3.093 3.133 0.1711 0.0376 0.0453 +45315TIP3 H146008 0.089 3.086 3.160 0.3089 -3.6692 -0.8650 +45315TIP3 H246009 -0.051 3.053 3.205 -0.3513 -1.1807 -0.9542 +45316TIP3 OH246010 10.606 4.651 19.227 0.1320 -0.2603 0.3875 +45316TIP3 H146011 10.609 4.745 19.244 2.1767 -0.2274 0.1070 +45316TIP3 H246012 10.607 4.644 19.131 4.2889 -0.4741 0.2380 +45317TIP3 OH246013 3.657 9.095 0.275 0.3048 -0.1902 -0.3749 +45317TIP3 H146014 3.625 9.031 0.211 -0.5649 0.1746 -0.3138 +45317TIP3 H246015 3.585 9.157 0.285 1.4046 1.2453 -1.0198 +45318TIP3 OH246016 5.906 0.948 0.398 -0.6466 -0.4550 0.6345 +45318TIP3 H146017 5.973 0.880 0.398 1.2386 1.2776 1.6255 +45318TIP3 H246018 5.828 0.905 0.432 0.5379 -2.0770 1.4267 +45319TIP3 OH246019 9.703 8.332 21.876 0.2792 0.3216 -0.0496 +45319TIP3 H146020 9.728 8.415 21.918 -2.3334 -0.2321 2.9332 +45319TIP3 H246021 9.609 8.325 21.892 0.3252 -2.9979 -0.6947 +45320TIP3 OH246022 6.131 2.852 1.687 -0.3512 0.1074 0.1291 +45320TIP3 H146023 6.037 2.835 1.701 -1.0141 3.0791 -0.0550 +45320TIP3 H246024 6.158 2.785 1.625 -2.7122 -0.0636 -0.8452 +45321TIP3 OH246025 1.421 2.744 21.822 0.0154 0.5822 0.3497 +45321TIP3 H146026 1.436 2.820 21.878 3.2470 0.8664 -0.6865 +45321TIP3 H246027 1.473 2.761 21.744 -0.3743 -2.0407 -0.5830 +45322TIP3 OH246028 3.470 6.725 4.017 0.4785 0.4596 -0.4911 +45322TIP3 H146029 3.418 6.653 3.980 1.0765 0.2204 -0.8867 +45322TIP3 H246030 3.532 6.746 3.948 2.3590 -0.7205 0.7487 +45323TIP3 OH246031 8.366 8.325 4.034 0.3219 -0.0421 0.4637 +45323TIP3 H146032 8.364 8.290 4.123 -0.3723 0.7266 0.7739 +45323TIP3 H246033 8.421 8.403 4.040 2.1007 -1.1841 -0.2838 +45324TIP3 OH246034 3.222 4.226 20.961 -0.1520 -0.3620 -0.0649 +45324TIP3 H146035 3.293 4.227 20.896 -0.2337 0.0740 -0.1509 +45324TIP3 H246036 3.165 4.298 20.934 -1.2590 -1.4435 -0.7000 +45325TIP3 OH246037 5.590 8.233 1.891 0.0614 0.5799 -0.1126 +45325TIP3 H146038 5.504 8.262 1.861 -0.3150 -0.2543 0.1099 +45325TIP3 H246039 5.645 8.235 1.812 -0.4572 0.0732 -0.4961 +45326TIP3 OH246040 10.663 9.439 20.183 0.5372 -0.7872 -0.3562 +45326TIP3 H146041 10.751 9.470 20.163 0.3520 -0.9575 -1.5534 +45326TIP3 H246042 10.605 9.504 20.143 0.1077 -0.5743 0.5894 +45327TIP3 OH246043 6.859 3.275 2.050 0.0749 0.6942 0.1565 +45327TIP3 H146044 6.868 3.371 2.049 0.1534 0.6964 0.6377 +45327TIP3 H246045 6.847 3.254 2.143 0.4930 0.1939 0.0988 +45328TIP3 OH246046 6.906 6.567 0.936 0.1138 0.3976 -0.2240 +45328TIP3 H146047 6.910 6.489 0.990 -0.4536 -0.1880 -1.0077 +45328TIP3 H246048 6.850 6.627 0.984 0.7632 0.4331 0.5055 +45329TIP3 OH246049 1.683 7.346 22.342 -0.5630 0.2948 0.5953 +45329TIP3 H146050 1.625 7.279 22.305 0.9351 0.1086 -1.6293 +45329TIP3 H246051 1.753 7.296 22.384 0.6432 0.3645 -1.2089 +45330TIP3 OH246052 4.822 2.016 21.025 0.3843 0.1063 -0.7243 +45330TIP3 H146053 4.780 1.930 21.025 1.3115 -0.3786 0.8397 +45330TIP3 H246054 4.799 2.054 21.110 -2.1663 2.5592 -2.3214 +45331TIP3 OH246055 6.500 2.436 8.393 0.6227 -0.1862 0.1310 +45331TIP3 H146056 6.426 2.401 8.343 1.0072 0.0685 -0.6233 +45331TIP3 H246057 6.478 2.417 8.484 0.0328 -0.8816 -0.1493 +45332TIP3 OH246058 8.644 6.722 20.906 0.1165 0.3384 0.2184 +45332TIP3 H146059 8.727 6.767 20.886 -1.1652 2.7834 0.0533 +45332TIP3 H246060 8.589 6.737 20.829 -2.2654 3.4051 2.2726 +45333TIP3 OH246061 0.182 5.936 0.734 0.1425 -0.1816 -0.0856 +45333TIP3 H146062 0.257 5.899 0.781 -0.6346 0.6542 1.9172 +45333TIP3 H246063 0.182 5.890 0.650 1.9276 -1.3618 0.4914 +45334TIP3 OH246064 11.420 10.453 22.074 -0.1370 -0.0410 -0.1929 +45334TIP3 H146065 11.447 10.375 22.025 -0.1363 -1.1814 1.5511 +45334TIP3 H246066 11.388 10.419 22.158 1.5818 1.9447 1.3633 +45335TIP3 OH246067 2.308 6.068 0.103 0.0798 -0.2750 -0.0911 +45335TIP3 H146068 2.317 5.974 0.118 -0.0048 -0.1747 0.6289 +45335TIP3 H246069 2.314 6.107 0.190 2.4745 0.5886 -0.5514 +45336TIP3 OH246070 0.099 2.412 19.053 -0.0147 -0.2803 0.2481 +45336TIP3 H146071 0.106 2.404 18.958 0.4770 -1.6629 0.3813 +45336TIP3 H246072 0.010 2.445 19.067 0.1097 0.5067 -0.7041 +45337TIP3 OH246073 9.954 9.551 11.323 0.2272 0.1965 0.4095 +45337TIP3 H146074 9.976 9.611 11.394 0.6297 -0.8481 1.1811 +45337TIP3 H246075 9.878 9.503 11.354 -0.6247 0.8769 -0.5561 +45338TIP3 OH246076 9.398 11.210 22.081 0.1099 -0.2900 0.3996 +45338TIP3 H146077 9.448 11.183 22.157 -2.5967 -0.5542 2.2330 +45338TIP3 H246078 9.424 11.300 22.065 2.6348 -1.0218 -0.1198 +45339TIP3 OH246079 10.916 2.190 22.445 0.4379 0.2903 0.7129 +45339TIP3 H146080 10.851 2.158 22.508 -0.2934 0.9977 0.3334 +45339TIP3 H246081 10.962 2.260 22.491 -1.0691 1.7973 0.0100 +45340TIP3 OH246082 6.722 3.680 0.885 -0.1142 0.2860 0.0210 +45340TIP3 H146083 6.718 3.719 0.972 1.3410 -2.0242 1.2200 +45340TIP3 H246084 6.813 3.694 0.856 -0.3070 0.1405 -0.6786 +45341TIP3 OH246085 4.086 2.194 1.617 0.6015 -0.2699 -0.0328 +45341TIP3 H146086 4.141 2.226 1.688 4.1720 -1.4500 -2.0069 +45341TIP3 H246087 4.113 2.104 1.604 -1.9030 -0.9506 -1.1935 +45342TIP3 OH246088 6.681 10.138 2.128 0.4521 0.1337 0.4314 +45342TIP3 H146089 6.755 10.106 2.180 0.7227 0.4467 0.2428 +45342TIP3 H246090 6.718 10.209 2.076 0.9007 -1.8859 -2.2605 +45343TIP3 OH246091 7.777 9.082 1.412 0.4362 -0.0760 0.4634 +45343TIP3 H146092 7.738 9.146 1.352 -0.1507 -0.4710 0.4128 +45343TIP3 H246093 7.723 9.004 1.402 0.9146 -0.4558 0.8094 +45344TIP3 OH246094 10.387 6.656 0.656 0.2384 0.6194 0.4283 +45344TIP3 H146095 10.385 6.642 0.751 3.4508 -0.5750 0.4348 +45344TIP3 H246096 10.415 6.747 0.646 0.0559 0.6974 0.6133 +45345TIP3 OH246097 6.753 0.641 1.320 -0.1755 0.1741 0.8042 +45345TIP3 H146098 6.718 0.641 1.409 0.0596 -0.7720 0.9017 +45345TIP3 H246099 6.745 0.551 1.290 2.1709 -0.0960 0.8251 +45346TIP3 OH246100 3.793 5.897 21.936 0.4059 0.0294 -0.4379 +45346TIP3 H146101 3.743 5.835 21.884 -0.1101 0.7341 -0.7902 +45346TIP3 H246102 3.787 5.863 22.025 0.8797 -0.9089 -0.7453 +45347TIP3 OH246103 6.448 10.694 7.262 0.3450 0.2063 0.6489 +45347TIP3 H146104 6.409 10.607 7.274 -1.7708 1.0522 0.3636 +45347TIP3 H246105 6.515 10.681 7.195 -0.7483 -1.0279 -0.2738 +45348TIP3 OH246106 6.468 2.134 2.426 0.1650 0.2705 0.0380 +45348TIP3 H146107 6.513 2.056 2.394 0.4577 0.1425 0.7382 +45348TIP3 H246108 6.531 2.174 2.487 -0.6361 0.1151 0.9985 +45349TIP3 OH246109 9.072 8.243 2.332 -0.2611 -0.3000 0.2489 +45349TIP3 H146110 9.121 8.301 2.274 -1.0211 0.5088 0.4051 +45349TIP3 H246111 9.018 8.191 2.273 -0.6929 0.2038 0.1958 +45350TIP3 OH246112 3.707 4.544 21.167 -0.1939 -0.0696 0.4610 +45350TIP3 H146113 3.700 4.464 21.114 0.9547 0.0827 0.0467 +45350TIP3 H246114 3.619 4.558 21.200 -0.4502 -1.4567 0.4544 +45351TIP3 OH246115 9.514 10.934 1.064 -0.2210 0.7427 -0.1075 +45351TIP3 H146116 9.540 11.021 1.034 1.2361 0.9706 1.6405 +45351TIP3 H246117 9.442 10.909 1.006 -0.1174 2.7477 -1.1834 +45352TIP3 OH246118 8.483 2.878 19.518 0.7490 0.5407 -0.3339 +45352TIP3 H146119 8.559 2.852 19.569 -1.7111 0.7631 3.8680 +45352TIP3 H246120 8.444 2.795 19.488 2.1477 0.4062 -1.9283 +45353TIP3 OH246121 0.078 2.137 19.555 -0.2559 0.8532 0.6177 +45353TIP3 H146122 -0.005 2.175 19.582 -0.4718 -0.5482 2.0773 +45353TIP3 H246123 0.053 2.068 19.493 0.0020 1.8414 -0.6188 +45354TIP3 OH246124 0.392 4.541 3.059 0.4302 0.4482 0.5148 +45354TIP3 H146125 0.399 4.445 3.054 -0.6674 0.3950 -0.0896 +45354TIP3 H246126 0.442 4.572 2.984 2.5426 0.4717 1.8161 +45355TIP3 OH246127 1.761 2.150 2.421 0.5663 -0.1275 0.2912 +45355TIP3 H146128 1.763 2.244 2.406 -1.9696 0.0093 0.3708 +45355TIP3 H246129 1.820 2.113 2.356 0.6986 1.4418 -0.5102 +45356TIP3 OH246130 4.690 4.080 0.493 0.1753 1.4194 -0.0148 +45356TIP3 H146131 4.672 4.044 0.406 -0.7201 -0.5132 0.8818 +45356TIP3 H246132 4.784 4.096 0.494 0.9158 -1.9840 -0.2558 +45357TIP3 OH246133 10.636 5.766 19.908 -0.0689 0.5312 -0.5856 +45357TIP3 H146134 10.702 5.810 19.963 -1.5178 1.4000 0.5117 +45357TIP3 H246135 10.552 5.800 19.938 -1.2443 -2.3081 -0.3096 +45358TIP3 OH246136 3.616 8.048 1.352 0.2543 0.2574 -0.1217 +45358TIP3 H146137 3.615 8.014 1.263 0.1262 -0.4433 0.1418 +45358TIP3 H246138 3.554 7.993 1.400 0.5828 0.4009 0.4802 +45359TIP3 OH246139 3.102 7.098 20.586 -0.0264 -0.2374 -0.9013 +45359TIP3 H146140 3.178 7.071 20.638 -0.2858 0.0981 -0.3369 +45359TIP3 H246141 3.139 7.127 20.503 0.4920 0.2016 -0.5279 +45360TIP3 OH246142 7.167 2.605 2.855 -0.6151 -0.5984 -0.5231 +45360TIP3 H146143 7.230 2.542 2.822 1.6201 1.5751 -0.6915 +45360TIP3 H246144 7.101 2.611 2.786 0.2759 -1.1776 -1.4537 +45361TIP3 OH246145 6.453 9.154 20.799 0.4748 -0.1094 -0.0638 +45361TIP3 H146146 6.505 9.156 20.719 2.7224 -1.5014 1.2597 +45361TIP3 H246147 6.409 9.069 20.797 1.3865 -0.6104 0.6509 +45362TIP3 OH246148 8.852 9.898 20.695 0.0274 0.2055 -0.4700 +45362TIP3 H146149 8.848 9.802 20.688 -0.9357 0.2645 -0.8518 +45362TIP3 H246150 8.767 9.922 20.733 -0.3154 1.0201 -1.7301 +45363TIP3 OH246151 8.080 0.850 19.742 -0.0599 0.1108 -0.3226 +45363TIP3 H146152 8.043 0.799 19.815 -0.0509 -0.3881 -0.6613 +45363TIP3 H246153 8.039 0.812 19.664 -1.0213 1.4554 -0.5082 +45364TIP3 OH246154 7.715 4.850 2.204 -0.4308 0.2178 -1.0691 +45364TIP3 H146155 7.770 4.840 2.127 2.6452 0.6833 0.9133 +45364TIP3 H246156 7.663 4.928 2.187 -0.8514 -0.4606 -3.1821 +45365TIP3 OH246157 3.222 6.333 3.745 -0.7559 0.4015 -1.1835 +45365TIP3 H146158 3.304 6.349 3.699 -0.2308 -0.6097 -0.6294 +45365TIP3 H246159 3.196 6.245 3.718 -0.0965 -0.4987 0.8564 +45366TIP3 OH246160 3.198 10.328 18.924 0.2406 -0.0372 -0.1376 +45366TIP3 H146161 3.197 10.238 18.892 1.1732 -0.5734 1.2681 +45366TIP3 H246162 3.110 10.341 18.959 0.2526 -0.5736 0.1059 +45367TIP3 OH246163 1.578 11.439 2.740 0.7073 0.1500 0.4763 +45367TIP3 H146164 1.630 11.516 2.717 0.9858 -0.0137 0.5451 +45367TIP3 H246165 1.563 11.447 2.834 0.8797 0.0391 0.5154 +45368TIP3 OH246166 10.075 3.228 1.521 -0.2163 -0.2703 0.3330 +45368TIP3 H146167 10.131 3.304 1.503 1.0856 -1.2382 0.1323 +45368TIP3 H246168 10.134 3.165 1.563 -1.3058 -1.1123 0.6232 +45369TIP3 OH246169 1.515 8.504 1.043 0.2638 -0.0209 -0.1655 +45369TIP3 H146170 1.583 8.471 0.984 -0.4724 -0.6242 -0.7070 +45369TIP3 H246171 1.551 8.492 1.131 1.4434 1.0556 -0.4820 +45370TIP3 OH246172 5.375 6.864 22.202 -0.3093 -0.0879 -0.2265 +45370TIP3 H146173 5.346 6.827 22.285 0.8174 -1.9756 -0.5989 +45370TIP3 H246174 5.469 6.877 22.213 -0.3780 0.9861 -0.7552 +45371TIP3 OH246175 6.820 5.036 22.294 -0.0200 0.8701 -0.2876 +45371TIP3 H146176 6.822 5.058 22.387 0.1531 -0.1974 -0.0248 +45371TIP3 H246177 6.746 5.087 22.260 -0.1079 1.2516 0.4351 +45372TIP3 OH246178 7.375 8.052 1.987 0.4577 -0.3358 -0.0863 +45372TIP3 H146179 7.341 8.106 1.916 0.6080 -0.1389 -0.0103 +45372TIP3 H246180 7.301 8.042 2.047 0.0515 -1.2785 -0.7156 +45373TIP3 OH246181 8.405 9.475 20.208 0.0016 0.0100 -0.3203 +45373TIP3 H146182 8.364 9.390 20.223 0.5617 -0.5480 -1.7371 +45373TIP3 H246183 8.498 9.460 20.223 -0.0838 0.8636 1.2650 +45374TIP3 OH246184 6.926 5.817 4.459 -0.2257 0.2562 -0.3960 +45374TIP3 H146185 6.886 5.901 4.483 0.6561 0.2895 1.0958 +45374TIP3 H246186 7.000 5.808 4.519 0.5512 -0.9313 -1.4877 +45375TIP3 OH246187 2.034 4.772 21.735 -0.5453 -0.4854 -0.1392 +45375TIP3 H146188 1.947 4.766 21.773 -0.4536 -2.1560 -0.1528 +45375TIP3 H246189 2.079 4.838 21.788 -1.7254 0.2407 -0.0022 +45376TIP3 OH246190 2.690 9.162 0.054 -0.2574 -0.4631 -0.6711 +45376TIP3 H146191 2.723 9.145 0.143 -0.6553 -0.6428 -0.5553 +45376TIP3 H246192 2.728 9.246 0.031 0.3702 -0.7164 -0.5829 +45377TIP3 OH246193 0.349 1.125 2.761 0.7422 0.3988 -0.5267 +45377TIP3 H146194 0.274 1.117 2.703 -0.6211 -2.3147 1.4174 +45377TIP3 H246195 0.389 1.039 2.762 0.4874 0.1780 2.6997 +45378TIP3 OH246196 5.052 9.518 0.085 0.4808 -0.3352 0.2373 +45378TIP3 H146197 5.132 9.472 0.110 0.7550 -0.6420 -1.1218 +45378TIP3 H246198 5.001 9.453 0.037 0.1826 0.3341 -0.3731 +45379TIP3 OH246199 0.606 7.198 2.622 -0.3751 -0.4204 -1.0203 +45379TIP3 H146200 0.609 7.185 2.527 2.1478 -0.6409 -0.9854 +45379TIP3 H246201 0.607 7.110 2.659 -0.9614 -0.3309 -0.7921 +45380TIP3 OH246202 3.152 7.413 3.946 0.2779 -0.1982 0.1012 +45380TIP3 H146203 3.241 7.380 3.959 0.3884 0.4140 0.9525 +45380TIP3 H246204 3.164 7.499 3.906 0.0700 -0.1306 0.1814 +45381TIP3 OH246205 8.010 10.782 19.622 0.3474 -0.6604 0.3916 +45381TIP3 H146206 8.025 10.766 19.715 -1.7119 0.8573 1.0437 +45381TIP3 H246207 7.982 10.873 19.616 -1.8638 -1.3458 -1.3815 +45382TIP3 OH246208 8.543 4.064 21.431 -0.3813 -1.0737 -0.2670 +45382TIP3 H146209 8.634 4.093 21.427 -0.3919 -1.0723 -0.4748 +45382TIP3 H246210 8.492 4.144 21.440 -0.5249 -0.8956 -2.3615 +45383TIP3 OH246211 8.843 1.900 19.638 0.1585 -0.1698 -0.7009 +45383TIP3 H146212 8.916 1.944 19.594 0.4598 -0.8353 -0.8853 +45383TIP3 H246213 8.770 1.962 19.633 1.1873 1.2814 1.1048 +45384TIP3 OH246214 5.508 8.367 21.294 -0.9213 0.0506 0.4070 +45384TIP3 H146215 5.496 8.277 21.263 -2.1144 0.0371 0.8222 +45384TIP3 H246216 5.519 8.358 21.389 -1.8749 0.3822 0.5590 +45385TIP3 OH246217 1.305 4.340 3.607 0.7277 -0.1263 0.3798 +45385TIP3 H146218 1.251 4.308 3.535 -0.7814 -1.0585 1.8260 +45385TIP3 H246219 1.277 4.432 3.619 1.0400 0.0523 -0.2639 +45386TIP3 OH246220 5.570 5.101 19.965 -0.1409 0.0204 0.1560 +45386TIP3 H146221 5.618 5.047 19.902 -0.9910 1.0501 -1.4155 +45386TIP3 H246222 5.614 5.084 20.049 2.6420 0.4839 -1.1031 +45387TIP3 OH246223 3.109 5.721 21.955 0.0205 0.3377 0.5610 +45387TIP3 H146224 3.078 5.794 22.009 -1.3127 0.1247 0.1065 +45387TIP3 H246225 3.032 5.691 21.909 0.9043 -0.2782 -0.5566 +45388TIP3 OH246226 6.527 8.422 19.829 -0.0574 0.1588 -0.0580 +45388TIP3 H146227 6.561 8.497 19.779 0.1493 -0.3650 -0.7154 +45388TIP3 H246228 6.436 8.414 19.800 -0.0674 0.1295 -0.0182 +45389TIP3 OH246229 7.215 2.193 1.767 0.1693 -0.0070 -0.1811 +45389TIP3 H146230 7.242 2.263 1.707 -1.9747 -0.5121 -1.8833 +45389TIP3 H246231 7.178 2.240 1.842 -0.6834 0.7299 -1.0233 +45390TIP3 OH246232 9.226 2.217 1.546 0.2190 0.5812 -0.1570 +45390TIP3 H146233 9.258 2.127 1.548 -1.7498 -0.1564 1.2602 +45390TIP3 H246234 9.251 2.250 1.459 0.6314 -1.4517 -0.8594 +45391TIP3 OH246235 3.571 2.202 21.436 0.0572 0.2136 -0.0724 +45391TIP3 H146236 3.598 2.291 21.412 -0.4312 0.5521 0.5928 +45391TIP3 H246237 3.508 2.215 21.507 0.1248 -0.6777 0.1558 +45392TIP3 OH246238 4.900 9.561 19.829 -0.0433 -0.2471 0.8014 +45392TIP3 H146239 4.908 9.605 19.744 0.2561 -2.0524 -0.1592 +45392TIP3 H246240 4.868 9.629 19.888 -2.4637 0.5399 -1.2452 +45393TIP3 OH246241 6.022 5.701 18.982 0.0249 -0.0683 -0.8156 +45393TIP3 H146242 6.003 5.750 18.901 0.5095 -0.8835 -1.4425 +45393TIP3 H246243 5.954 5.634 18.985 0.2111 -0.2540 -0.7383 +45394TIP3 OH246244 11.251 2.816 18.148 0.1309 0.2156 -0.6662 +45394TIP3 H146245 11.279 2.906 18.163 0.4677 -0.1686 1.3822 +45394TIP3 H246246 11.186 2.800 18.217 0.1041 -1.1156 -0.9769 +45395TIP3 OH246247 3.682 9.975 1.990 0.5657 0.5126 -0.2051 +45395TIP3 H146248 3.658 9.977 1.897 1.9584 1.6099 -0.5723 +45395TIP3 H246249 3.613 10.025 2.033 -0.4786 -0.6060 -0.5285 +45396TIP3 OH246250 5.615 6.632 2.038 -0.3808 -0.2351 -0.7045 +45396TIP3 H146251 5.578 6.699 1.980 0.1319 -1.5462 -2.6612 +45396TIP3 H246252 5.561 6.554 2.021 -1.6416 -0.1465 2.2939 +45397TIP3 OH246253 10.302 2.230 20.629 -0.0552 -0.4605 0.2278 +45397TIP3 H146254 10.320 2.172 20.556 1.2649 -0.3219 0.4246 +45397TIP3 H246255 10.296 2.317 20.590 -0.1785 -0.4877 0.1837 +45398TIP3 OH246256 9.063 4.481 1.918 -0.1400 -0.3124 0.2598 +45398TIP3 H146257 9.156 4.497 1.937 0.2542 -1.8248 -0.3048 +45398TIP3 H246258 9.019 4.494 2.002 0.4118 1.3893 0.3434 +45399TIP3 OH246259 6.344 11.443 20.204 0.0577 0.0659 -0.1238 +45399TIP3 H146260 6.427 11.482 20.174 -0.2987 2.2119 1.4124 +45399TIP3 H246261 6.358 11.426 20.297 -0.3273 -2.2705 -0.4440 +45400TIP3 OH246262 0.538 6.749 22.316 -0.7992 -0.2146 0.2689 +45400TIP3 H146263 0.474 6.679 22.315 -0.3804 -0.6054 0.3650 +45400TIP3 H246264 0.605 6.719 22.378 -0.4842 0.1490 0.1078 +45401TIP3 OH246265 6.302 2.247 19.968 0.1654 -0.2719 -0.3224 +45401TIP3 H146266 6.386 2.225 19.927 -1.1748 1.1323 -4.2600 +45401TIP3 H246267 6.244 2.176 19.943 -0.2708 -0.3921 0.9690 +45402TIP3 OH246268 7.563 7.378 21.784 0.6112 -0.0478 0.2255 +45402TIP3 H146269 7.530 7.297 21.823 1.8278 -1.0864 -0.8367 +45402TIP3 H246270 7.596 7.428 21.858 0.8991 -1.0318 0.7746 +45403TIP3 OH246271 4.102 2.861 18.611 -0.0887 -0.3585 -0.2632 +45403TIP3 H146272 4.139 2.797 18.672 -0.1876 0.7649 1.0336 +45403TIP3 H246273 4.014 2.878 18.645 0.5335 1.7147 0.4770 +45404TIP3 OH246274 1.412 8.026 0.856 0.0732 -0.3232 0.2416 +45404TIP3 H146275 1.353 8.035 0.931 -0.8040 0.7808 -0.5447 +45404TIP3 H246276 1.422 8.115 0.823 0.4373 -0.7923 -0.9419 +45405TIP3 OH246277 7.078 8.312 2.086 0.0896 -0.0027 0.2786 +45405TIP3 H146278 7.118 8.235 2.125 2.0275 -0.0828 -1.6636 +45405TIP3 H246279 7.053 8.283 1.998 -0.4879 1.1941 0.0318 +45406TIP3 OH246280 5.514 5.709 4.892 0.2365 -0.3907 -0.0473 +45406TIP3 H146281 5.587 5.740 4.945 0.4933 -2.4682 0.9333 +45406TIP3 H246282 5.556 5.666 4.817 -0.0703 0.7340 -0.8744 +45407TIP3 OH246283 7.117 4.456 19.560 -0.4817 -0.3401 0.4608 +45407TIP3 H146284 7.098 4.536 19.609 0.9574 0.1119 0.3235 +45407TIP3 H246285 7.069 4.388 19.607 -2.0385 0.6293 0.3718 +45408TIP3 OH246286 6.572 2.065 0.198 0.7130 0.5465 -0.3449 +45408TIP3 H146287 6.601 2.153 0.223 0.8208 0.4622 -0.1633 +45408TIP3 H246288 6.529 2.031 0.277 -0.4767 0.9164 -0.8178 +45409TIP3 OH246289 7.000 5.735 19.228 0.5510 -0.2426 0.9729 +45409TIP3 H146290 6.948 5.656 19.213 1.7651 -0.6420 -1.6181 +45409TIP3 H246291 7.048 5.717 19.308 0.1122 -1.7443 0.9392 +45410TIP3 OH246292 4.944 1.466 21.437 -0.1095 0.0692 0.2960 +45410TIP3 H146293 4.974 1.514 21.359 0.8149 -0.9351 0.0064 +45410TIP3 H246294 4.965 1.524 21.510 -0.7894 0.9303 -0.1777 +45411TIP3 OH246295 1.510 7.906 0.490 0.0940 0.0931 -0.2892 +45411TIP3 H146296 1.520 7.998 0.516 -0.8513 0.4883 -1.2364 +45411TIP3 H246297 1.566 7.897 0.413 -1.4091 0.4714 -1.4734 +45412TIP3 OH246298 7.009 5.500 3.417 -0.5596 0.1253 -0.4210 +45412TIP3 H146299 6.970 5.428 3.367 -1.6618 0.3640 0.0599 +45412TIP3 H246300 7.027 5.463 3.503 2.4302 -0.6267 -1.2369 +45413TIP3 OH246301 6.372 8.985 1.448 -0.8461 0.3804 -0.0983 +45413TIP3 H146302 6.372 9.026 1.535 -1.0763 0.5403 -0.1748 +45413TIP3 H246303 6.282 8.992 1.418 -0.3719 2.2029 -1.2355 +45414TIP3 OH246304 10.542 11.158 2.487 -0.0895 0.3890 -0.2732 +45414TIP3 H146305 10.557 11.106 2.566 -0.6504 -0.2591 -0.5897 +45414TIP3 H246306 10.572 11.246 2.511 -1.4600 0.5215 1.1108 +45415TIP3 OH246307 11.482 7.615 21.579 -0.1153 0.0568 0.1386 +45415TIP3 H146308 11.429 7.673 21.633 -1.2233 -0.4800 -0.3447 +45415TIP3 H246309 11.458 7.638 21.489 -0.0455 -0.6710 -0.0710 +45416TIP3 OH246310 6.334 0.244 3.410 0.0365 0.1579 -0.3984 +45416TIP3 H146311 6.280 0.170 3.382 -0.8644 0.4164 0.5697 +45416TIP3 H246312 6.304 0.263 3.499 1.0312 0.9728 -0.2181 +45417TIP3 OH246313 7.321 4.660 20.173 0.1021 -0.0528 0.4675 +45417TIP3 H146314 7.289 4.597 20.108 1.7976 1.5168 -2.1053 +45417TIP3 H246315 7.375 4.609 20.232 1.9998 -1.0310 -1.9416 +45418TIP3 OH246316 9.569 5.157 0.646 -0.0093 0.1765 0.0398 +45418TIP3 H146317 9.575 5.222 0.577 0.4324 1.4720 1.2494 +45418TIP3 H246318 9.660 5.142 0.673 -0.2113 0.1076 0.7144 +45419TIP3 OH246319 7.048 1.616 0.951 0.0580 -0.0825 0.0096 +45419TIP3 H146320 6.977 1.629 0.889 0.0661 -0.3802 -0.0641 +45419TIP3 H246321 7.018 1.660 1.031 -0.9020 -1.5159 0.4805 +45420TIP3 OH246322 2.775 9.801 21.093 -0.5718 0.1946 -0.0709 +45420TIP3 H146323 2.827 9.862 21.041 0.4174 0.3649 1.0855 +45420TIP3 H246324 2.689 9.801 21.050 -0.1696 1.3003 -0.9327 +45421TIP3 OH246325 10.021 1.130 2.103 0.3268 -0.2452 0.1081 +45421TIP3 H146326 10.104 1.178 2.106 0.1783 -0.0095 0.8351 +45421TIP3 H246327 10.047 1.038 2.098 0.6183 -0.1178 -0.9510 +45422TIP3 OH246328 0.681 6.448 2.286 -0.9162 0.5790 -0.0556 +45422TIP3 H146329 0.748 6.422 2.349 -0.5943 -0.6398 -0.8716 +45422TIP3 H246330 0.726 6.506 2.225 -0.8486 0.5444 -0.0384 +45423TIP3 OH246331 11.511 6.188 2.779 0.6267 -0.2738 0.1445 +45423TIP3 H146332 11.561 6.198 2.859 -0.9568 -0.1117 1.1514 +45423TIP3 H246333 11.449 6.117 2.797 0.2777 -0.2732 -0.9504 +45424TIP3 OH246334 6.167 5.892 3.812 -0.1917 0.2774 0.1462 +45424TIP3 H146335 6.147 5.924 3.900 2.0049 0.7239 0.5543 +45424TIP3 H246336 6.201 5.804 3.825 -0.0434 0.2687 -0.2710 +45425TIP3 OH246337 3.679 4.963 1.961 -0.4117 -0.1980 0.4277 +45425TIP3 H146338 3.669 5.019 1.884 -0.4727 0.4250 0.8893 +45425TIP3 H246339 3.627 5.006 2.029 0.1395 -0.4222 0.9916 +45426TIP3 OH246340 8.977 8.991 21.570 0.1470 0.5687 -0.3026 +45426TIP3 H146341 8.935 9.041 21.500 1.0979 0.8979 -0.6474 +45426TIP3 H246342 8.910 8.927 21.596 -0.8659 1.5888 -0.2841 +45427TIP3 OH246343 7.240 6.312 3.655 -0.1066 0.1446 -0.6451 +45427TIP3 H146344 7.147 6.311 3.675 -0.1242 0.9769 -0.6594 +45427TIP3 H246345 7.275 6.387 3.703 0.0655 1.4554 -2.7040 +45428TIP3 OH246346 2.804 0.885 0.580 0.0967 0.1999 0.9353 +45428TIP3 H146347 2.800 0.928 0.665 1.3948 -0.6333 1.4465 +45428TIP3 H246348 2.806 0.956 0.517 -0.4228 0.8362 1.6208 +45429TIP3 OH246349 7.768 2.123 2.695 -0.0181 -0.0383 0.2756 +45429TIP3 H146350 7.797 2.141 2.606 2.8061 0.1334 1.1226 +45429TIP3 H246351 7.700 2.057 2.685 -0.3781 0.5969 -2.0304 +45430TIP3 OH246352 1.396 3.667 19.601 -0.3799 0.2113 -0.0315 +45430TIP3 H146353 1.343 3.671 19.681 1.4298 1.3287 1.1784 +45430TIP3 H246354 1.347 3.607 19.544 -1.5709 -0.9316 2.0269 +45431TIP3 OH246355 10.733 2.676 0.126 0.3221 -0.1940 -0.2743 +45431TIP3 H146356 10.804 2.719 0.078 -0.3706 0.5258 -0.6779 +45431TIP3 H246357 10.707 2.738 0.193 2.3055 -1.7822 2.1556 +45432TIP3 OH246358 7.510 2.614 3.188 0.7273 0.2425 -0.6519 +45432TIP3 H146359 7.587 2.559 3.184 1.5659 1.3585 -0.3777 +45432TIP3 H246360 7.491 2.637 3.097 -1.5986 -3.0464 -1.1706 +45433TIP3 OH246361 6.937 5.463 21.646 -0.3599 0.2004 0.6168 +45433TIP3 H146362 7.023 5.497 21.621 -0.6672 1.0744 0.7315 +45433TIP3 H246363 6.891 5.453 21.563 -0.3517 0.2907 0.6003 +45434TIP3 OH246364 4.386 6.535 0.945 0.1956 -0.3884 -0.5021 +45434TIP3 H146365 4.341 6.460 0.984 -1.6869 0.5067 -0.8706 +45434TIP3 H246366 4.469 6.541 0.993 -0.7788 -1.0933 1.3514 +45435TIP3 OH246367 0.368 8.102 18.986 -0.3895 -0.4898 0.0866 +45435TIP3 H146368 0.353 8.031 19.049 0.3653 -1.9232 -1.2874 +45435TIP3 H246369 0.387 8.057 18.904 1.1173 1.2990 -0.5991 +45436TIP3 OH246370 8.158 8.676 0.682 0.1603 -0.3445 0.2451 +45436TIP3 H146371 8.196 8.704 0.599 0.1129 -1.7599 -0.2820 +45436TIP3 H246372 8.132 8.585 0.667 -2.6596 0.2681 0.8480 +45437TIP3 OH246373 0.445 4.203 19.578 -0.0737 0.4219 -0.5573 +45437TIP3 H146374 0.420 4.133 19.518 0.0037 0.3899 -0.5519 +45437TIP3 H246375 0.391 4.278 19.551 0.1614 0.4894 -0.8477 +45438TIP3 OH246376 2.998 10.145 18.743 0.7477 -0.5386 0.3781 +45438TIP3 H146377 3.084 10.128 18.783 0.0242 -4.9954 0.5627 +45438TIP3 H246378 3.017 10.153 18.649 1.5821 1.6085 0.6746 +45439TIP3 OH246379 10.703 4.109 20.300 0.3706 0.1913 0.3327 +45439TIP3 H146380 10.687 4.138 20.389 1.1878 -1.5234 1.0725 +45439TIP3 H246381 10.796 4.127 20.285 0.5518 -0.7257 0.3105 +45440TIP3 OH246382 1.444 8.286 2.538 0.2734 0.3322 0.1028 +45440TIP3 H146383 1.382 8.217 2.516 -1.8031 2.0730 0.1825 +45440TIP3 H246384 1.487 8.255 2.618 -0.9220 -0.6693 0.3848 +45441TIP3 OH246385 5.036 4.042 20.303 0.2971 0.3401 0.0889 +45441TIP3 H146386 4.966 3.979 20.319 0.3413 0.6966 2.0421 +45441TIP3 H246387 4.993 4.115 20.259 -0.3746 0.1623 0.4313 +45442TIP3 OH246388 2.057 6.714 21.899 0.2032 -0.0229 0.0005 +45442TIP3 H146389 1.977 6.699 21.951 -0.3942 1.7751 -0.3516 +45442TIP3 H246390 2.062 6.809 21.890 3.6660 0.1163 1.9905 +45443TIP3 OH246391 10.028 9.586 1.341 -0.6210 -0.1239 0.3908 +45443TIP3 H146392 10.092 9.608 1.409 1.0862 0.2768 -1.2730 +45443TIP3 H246393 10.056 9.502 1.307 -1.8857 -0.6694 0.6265 +45444TIP3 OH246394 3.318 0.584 19.105 -0.1988 -0.5517 -0.1342 +45444TIP3 H146395 3.388 0.597 19.041 -0.7069 -0.2662 -0.6480 +45444TIP3 H246396 3.340 0.644 19.176 -0.5454 0.4326 -0.8315 +45445TIP3 OH246397 11.567 4.951 3.908 0.3291 0.1568 0.6638 +45445TIP3 H146398 11.539 5.041 3.922 -1.1410 0.0544 -1.2029 +45445TIP3 H246399 11.497 4.912 3.855 1.8303 -1.5330 -0.1906 +45446TIP3 OH246400 9.429 8.592 1.955 -0.4963 -0.1711 0.4376 +45446TIP3 H146401 9.351 8.645 1.974 -1.3681 -0.7480 -1.2528 +45446TIP3 H246402 9.503 8.651 1.971 -1.4211 1.5803 -1.2386 +45447TIP3 OH246403 6.705 1.655 19.011 -0.1110 0.7683 0.0613 +45447TIP3 H146404 6.798 1.635 19.021 -0.2552 0.1175 0.1293 +45447TIP3 H246405 6.704 1.747 18.983 0.5282 0.9152 0.4888 +45448TIP3 OH246406 9.707 5.284 21.023 -0.2929 -0.4432 0.1583 +45448TIP3 H146407 9.800 5.264 21.034 0.1665 1.5214 0.2776 +45448TIP3 H246408 9.671 5.280 21.111 0.0878 0.5319 0.3697 +45449TIP3 OH246409 3.876 10.541 22.430 0.1986 -0.1993 -0.2982 +45449TIP3 H146410 3.895 10.632 22.407 -0.0089 -0.1990 -0.4689 +45449TIP3 H246411 3.927 10.489 22.368 0.1591 -0.1991 -0.3300 +45450TIP3 OH246412 7.191 3.605 19.654 0.3227 0.2539 0.0674 +45450TIP3 H146413 7.115 3.584 19.709 1.6186 -1.0157 1.4623 +45450TIP3 H246414 7.266 3.602 19.714 1.5368 1.2012 -1.3211 +45451TIP3 OH246415 5.458 10.933 2.933 0.2515 -0.4610 -0.3180 +45451TIP3 H146416 5.457 11.021 2.896 -0.6344 0.2194 1.2261 +45451TIP3 H246417 5.479 10.876 2.858 -0.0746 0.9511 -1.5398 +45452TIP3 OH246418 10.001 7.638 3.735 0.4561 0.0899 0.6459 +45452TIP3 H146419 9.950 7.639 3.655 0.7707 0.3958 0.4452 +45452TIP3 H246420 10.041 7.725 3.740 0.3327 0.1219 1.2026 +45453TIP3 OH246421 5.455 4.404 0.615 0.1197 0.5883 -0.4611 +45453TIP3 H146422 5.544 4.369 0.612 0.6035 1.8222 -1.3561 +45453TIP3 H246423 5.422 4.396 0.525 0.1993 2.2417 -0.6682 +45454TIP3 OH246424 8.576 10.925 21.114 -0.5009 0.0057 -0.0426 +45454TIP3 H146425 8.612 10.956 21.032 1.2941 0.0235 0.7093 +45454TIP3 H246426 8.598 10.831 21.116 -0.7474 -0.0486 0.2928 +45455TIP3 OH246427 0.552 0.725 20.122 0.2177 0.6578 -1.0762 +45455TIP3 H146428 0.592 0.801 20.081 -1.0650 1.2706 -1.2675 +45455TIP3 H246429 0.469 0.714 20.075 -1.4625 1.5698 1.4305 +45456TIP3 OH246430 5.781 2.762 20.560 -0.0429 -0.3952 0.3859 +45456TIP3 H146431 5.830 2.790 20.637 0.1426 0.6547 -0.0918 +45456TIP3 H246432 5.832 2.796 20.486 -1.6270 0.9815 -0.1220 +45457TIP3 OH246433 3.151 8.355 19.784 -0.1953 -0.2333 0.8117 +45457TIP3 H146434 3.204 8.369 19.863 -0.8292 -1.0043 1.3902 +45457TIP3 H246435 3.063 8.381 19.809 -0.1264 0.9819 -0.1290 +45458TIP3 OH246436 4.061 3.938 3.128 -0.1418 0.4306 -0.1728 +45458TIP3 H146437 4.044 3.994 3.203 -0.4208 1.8134 -1.2290 +45458TIP3 H246438 3.989 3.876 3.127 0.4068 -0.2695 1.2708 +45459TIP3 OH246439 7.527 6.005 21.204 -0.0357 -0.2032 -0.1377 +45459TIP3 H146440 7.551 6.098 21.210 -0.1219 -0.1184 -0.9507 +45459TIP3 H246441 7.586 5.970 21.138 -0.8818 -0.4230 -0.7963 +45460TIP3 OH246442 4.809 2.374 20.899 0.4771 -0.3065 0.7056 +45460TIP3 H146443 4.897 2.337 20.890 0.0427 -1.3263 0.5385 +45460TIP3 H246444 4.758 2.332 20.829 -0.0695 0.5083 0.6022 +45461TIP3 OH246445 8.707 3.444 1.633 -0.0298 0.0127 -0.0383 +45461TIP3 H146446 8.675 3.356 1.654 -5.0914 2.0265 2.1940 +45461TIP3 H246447 8.745 3.476 1.714 -1.6937 1.1054 0.3441 +45462TIP3 OH246448 5.246 1.778 21.968 -0.1798 -0.1179 0.3335 +45462TIP3 H146449 5.304 1.854 21.977 -1.3323 0.6663 1.3656 +45462TIP3 H246450 5.245 1.739 22.056 -1.7666 0.3130 0.5318 +45463TIP3 OH246451 5.801 4.007 17.684 0.3347 -0.0923 0.4138 +45463TIP3 H146452 5.760 3.921 17.694 0.2670 0.1809 3.2082 +45463TIP3 H246453 5.733 4.069 17.708 -0.1409 0.9807 -3.1244 +45464TIP3 OH246454 1.785 11.368 20.827 0.6686 -1.0008 0.3582 +45464TIP3 H146455 1.739 11.429 20.768 1.8183 -2.1263 -1.8315 +45464TIP3 H246456 1.785 11.285 20.780 2.8862 -1.6242 1.3155 +45465TIP3 OH246457 1.147 8.076 20.096 0.1088 0.3750 0.2482 +45465TIP3 H146458 1.205 8.018 20.145 0.3148 0.0396 -0.3816 +45465TIP3 H246459 1.205 8.124 20.037 0.0293 1.7168 1.2176 +45466TIP3 OH246460 6.214 3.167 19.553 -0.6386 -0.2175 0.1139 +45466TIP3 H146461 6.180 3.085 19.590 1.8376 -0.9820 0.9176 +45466TIP3 H246462 6.262 3.140 19.475 -1.5937 0.7863 -0.8570 +45467TIP3 OH246463 2.586 8.749 20.400 -0.0727 -0.0082 0.2391 +45467TIP3 H146464 2.516 8.814 20.395 -0.5745 -0.4999 0.7595 +45467TIP3 H246465 2.656 8.785 20.345 -1.1796 -0.0693 -1.2641 +45468TIP3 OH246466 11.563 4.626 2.266 0.5709 0.0680 -0.1433 +45468TIP3 H146467 11.485 4.681 2.277 -1.0464 -1.4736 -2.9934 +45468TIP3 H246468 11.559 4.564 2.339 -0.1873 0.7480 0.4145 +45469TIP3 OH246469 8.540 3.461 20.350 0.4666 0.2552 -0.5175 +45469TIP3 H146470 8.627 3.496 20.366 0.0665 0.0974 2.6221 +45469TIP3 H246471 8.481 3.531 20.377 -0.3217 -1.5853 3.0888 +45470TIP3 OH246472 7.735 2.525 0.405 0.5508 0.0110 0.2406 +45470TIP3 H146473 7.781 2.573 0.474 -1.7772 1.1083 1.1394 +45470TIP3 H246474 7.743 2.581 0.328 0.5594 0.2869 0.4399 +45471TIP3 OH246475 8.308 10.833 21.161 -0.3131 0.6226 -0.3389 +45471TIP3 H146476 8.353 10.812 21.242 -1.1801 0.7611 0.1948 +45471TIP3 H246477 8.364 10.897 21.117 1.8021 -1.8206 -1.4433 +45472TIP3 OH246478 8.195 2.756 4.043 0.2192 -0.0992 -0.4797 +45472TIP3 H146479 8.216 2.666 4.069 -0.4337 -0.2832 -0.5527 +45472TIP3 H246480 8.272 2.787 3.997 0.7218 -0.3810 0.1640 +45473TIP3 OH246481 7.001 2.375 0.025 0.3322 0.3392 0.3564 +45473TIP3 H146482 6.953 2.292 0.015 0.9402 0.0477 -0.2017 +45473TIP3 H246483 7.029 2.376 0.116 -2.2479 1.3553 1.2267 +45474TIP3 OH246484 0.441 7.622 3.355 -0.1927 -0.0634 -0.3810 +45474TIP3 H146485 0.359 7.669 3.340 0.6475 1.1233 -1.4639 +45474TIP3 H246486 0.439 7.599 3.448 -0.6989 2.0535 0.1873 +45475TIP3 OH246487 0.358 5.723 21.457 0.3496 -0.2283 0.3569 +45475TIP3 H146488 0.451 5.720 21.481 0.3911 -1.1451 0.1208 +45475TIP3 H246489 0.317 5.655 21.511 -0.0107 -0.4949 -0.2400 +45476TIP3 OH246490 7.645 11.387 21.231 0.3061 0.6740 -0.1145 +45476TIP3 H146491 7.724 11.333 21.229 0.8317 1.3729 0.8313 +45476TIP3 H246492 7.665 11.462 21.175 -0.6513 -0.3513 -1.9342 +45477TIP3 OH246493 7.399 5.586 21.331 0.0143 0.6382 0.1264 +45477TIP3 H146494 7.380 5.505 21.283 -0.3770 1.0228 -0.3704 +45477TIP3 H246495 7.486 5.612 21.301 -0.2690 0.9293 -0.4568 +45478TIP3 OH246496 5.180 5.105 20.733 0.6777 0.0264 -0.6495 +45478TIP3 H146497 5.225 5.021 20.743 0.0150 -0.3876 -1.0588 +45478TIP3 H246498 5.231 5.153 20.668 1.5284 0.2833 0.1786 +45479TIP3 OH246499 4.820 0.743 22.480 -0.6060 -0.6759 -0.2724 +45479TIP3 H146500 4.759 0.806 22.518 -0.5678 -1.2683 0.8191 +45479TIP3 H246501 4.827 0.768 22.388 0.9124 2.1340 0.5166 +45480TIP3 OH246502 1.169 9.363 19.022 0.4009 -0.5284 0.1552 +45480TIP3 H146503 1.107 9.409 18.966 0.1931 -0.9652 0.0222 +45480TIP3 H246504 1.246 9.350 18.967 -0.0013 -1.4360 -0.2187 +45481TIP3 OH246505 4.426 9.727 21.951 -0.0357 0.1873 0.0000 +45481TIP3 H146506 4.335 9.731 21.921 -0.7015 -2.0383 1.4335 +45481TIP3 H246507 4.475 9.691 21.877 -0.7034 -0.4592 -0.1346 +45482TIP3 OH246508 2.139 9.448 21.036 0.6742 0.1285 0.2388 +45482TIP3 H146509 2.211 9.510 21.048 0.8423 0.2002 -1.0077 +45482TIP3 H246510 2.089 9.484 20.963 -1.0453 0.4588 1.5331 +45483TIP3 OH246511 6.175 3.074 20.889 0.4798 0.5814 0.2081 +45483TIP3 H146512 6.135 3.073 20.975 -0.9613 1.4279 -0.4209 +45483TIP3 H246513 6.238 3.002 20.891 -1.3352 -1.0627 1.1107 +45484TIP3 OH246514 9.909 10.024 0.944 -0.3146 -0.1090 0.3470 +45484TIP3 H146515 9.980 10.035 1.007 0.7760 0.1644 -0.8838 +45484TIP3 H246516 9.953 10.014 0.860 -1.7244 -0.6850 -0.3523 +45485TIP3 OH246517 4.251 5.867 19.843 0.0202 0.4519 0.8040 +45485TIP3 H146518 4.182 5.888 19.906 -0.3686 0.9634 0.2258 +45485TIP3 H246519 4.328 5.849 19.897 -0.5854 -0.2412 1.4647 +45486TIP3 OH246520 9.461 0.751 19.322 -0.3880 0.8006 0.7423 +45486TIP3 H146521 9.478 0.835 19.279 0.8892 -0.4087 -1.3014 +45486TIP3 H246522 9.510 0.756 19.404 2.1263 1.0859 -0.6546 +45487TIP3 OH246523 2.123 10.873 0.840 0.3174 -0.0219 0.2268 +45487TIP3 H146524 2.098 10.831 0.758 0.8753 0.6790 -0.3100 +45487TIP3 H246525 2.118 10.803 0.906 0.0126 -0.6196 -0.4272 +45488TIP3 OH246526 6.318 3.441 20.444 -0.0836 -0.1371 -0.3464 +45488TIP3 H146527 6.315 3.398 20.359 -0.0688 -1.4813 0.3075 +45488TIP3 H246528 6.301 3.371 20.507 1.7438 0.4344 0.8776 +45489TIP3 OH246529 10.032 0.222 0.463 0.0293 -0.2424 -0.3116 +45489TIP3 H146530 10.084 0.204 0.542 0.2118 1.0617 -0.0994 +45489TIP3 H246531 9.955 0.269 0.495 -1.7798 -2.8739 -0.5289 +45490TIP3 OH246532 0.459 4.565 21.722 -0.6820 -0.0807 -0.1283 +45490TIP3 H146533 0.407 4.527 21.793 -0.6351 -0.2527 -0.1871 +45490TIP3 H246534 0.395 4.579 21.652 -1.2577 2.4897 0.8284 +45491TIP3 OH246535 5.843 1.078 0.725 -0.2453 0.0319 -0.2368 +45491TIP3 H146536 5.784 1.024 0.672 2.2879 -1.1252 -2.1004 +45491TIP3 H246537 5.817 1.061 0.816 -1.4569 -1.9727 -0.9088 +45492TIP3 OH246538 5.825 8.773 19.587 -0.1060 -0.2417 0.0180 +45492TIP3 H146539 5.763 8.814 19.527 1.4199 -0.3851 -1.7397 +45492TIP3 H246540 5.874 8.847 19.625 0.3642 -0.2448 -0.5683 +45493TIP3 OH246541 6.848 8.359 0.317 0.2811 0.0124 -0.3650 +45493TIP3 H146542 6.803 8.443 0.307 -0.6476 -0.4127 0.2261 +45493TIP3 H246543 6.862 8.329 0.227 -0.4157 0.2530 -0.5599 +45494TIP3 OH246544 11.431 3.607 18.809 -0.0142 0.5562 -0.3267 +45494TIP3 H146545 11.372 3.660 18.863 0.2399 0.6811 -0.1720 +45494TIP3 H246546 11.408 3.517 18.828 1.0651 0.5569 1.1183 +45495TIP3 OH246547 10.709 10.639 2.764 0.8852 0.4655 -0.0395 +45495TIP3 H146548 10.632 10.583 2.752 -0.3821 1.8789 1.1225 +45495TIP3 H246549 10.724 10.678 2.678 0.6282 -0.1941 -0.3947 +45496TIP3 OH246550 5.779 3.862 18.823 -0.6169 0.4114 -0.1812 +45496TIP3 H146551 5.804 3.781 18.869 -1.0223 0.4571 0.1241 +45496TIP3 H246552 5.862 3.895 18.788 -0.4066 -0.0002 -0.0895 +45497TIP3 OH246553 11.112 9.554 19.938 0.1992 0.3599 -0.6555 +45497TIP3 H146554 11.068 9.568 19.855 0.0849 1.7428 -0.3799 +45497TIP3 H246555 11.137 9.642 19.967 0.0594 -0.0773 0.8629 +45498TIP3 OH246556 0.958 4.163 19.560 -0.2740 -0.0187 -0.3247 +45498TIP3 H146557 0.976 4.142 19.468 -0.0141 -1.4230 0.0206 +45498TIP3 H246558 0.988 4.253 19.570 0.0081 0.0469 -1.5325 +45499TIP3 OH246559 4.972 1.770 19.259 0.1394 0.6351 0.5202 +45499TIP3 H146560 5.035 1.712 19.302 -2.2493 -1.7714 1.0486 +45499TIP3 H246561 4.995 1.765 19.166 1.1593 0.3914 0.7742 +45500TIP3 OH246562 9.619 4.227 20.128 0.3521 0.0110 0.2441 +45500TIP3 H146563 9.526 4.252 20.125 0.3446 0.1546 1.3866 +45500TIP3 H246564 9.618 4.131 20.123 0.2430 0.0611 -1.3481 +45501TIP3 OH246565 10.857 6.033 20.886 0.0717 0.4721 0.1001 +45501TIP3 H146566 10.796 5.960 20.896 -0.0051 0.7497 2.0218 +45501TIP3 H246567 10.907 6.012 20.807 -0.2321 -1.4262 0.3732 +45502TIP3 OH246568 6.772 6.903 21.675 0.3331 0.5646 -0.4084 +45502TIP3 H146569 6.840 6.841 21.700 0.0946 0.0397 -1.0376 +45502TIP3 H246570 6.702 6.889 21.739 0.7932 1.0804 0.2171 +45503TIP3 OH246571 5.691 6.201 18.597 0.1852 -0.5694 0.1915 +45503TIP3 H146572 5.637 6.187 18.674 -0.2417 0.5859 0.1287 +45503TIP3 H246573 5.630 6.234 18.531 0.8677 0.2644 -0.0421 +45504TIP3 OH246574 4.985 2.681 0.159 0.3362 -0.8713 -0.1342 +45504TIP3 H146575 5.048 2.709 0.225 -1.6762 -0.6376 1.7750 +45504TIP3 H246576 4.928 2.756 0.146 -0.4235 -1.5387 -0.7645 +45505TIP3 OH246577 4.955 7.784 0.859 0.2116 -0.1152 -0.0422 +45505TIP3 H146578 4.970 7.702 0.812 -1.2366 0.3842 -1.4853 +45505TIP3 H246579 4.877 7.768 0.912 -0.8275 0.6353 -1.2709 +45506TIP3 OH246580 6.037 2.754 21.037 -0.0587 0.0631 0.3278 +45506TIP3 H146581 6.113 2.777 21.091 0.2747 0.3075 -0.2409 +45506TIP3 H246582 6.073 2.704 20.964 -0.1520 1.8503 -1.0210 +45507TIP3 OH246583 3.909 5.083 2.316 -0.7092 0.0469 -0.0299 +45507TIP3 H146584 3.965 5.095 2.393 -1.4238 -1.2457 0.7288 +45507TIP3 H246585 3.927 5.159 2.261 -0.3655 1.1535 1.5315 +45508TIP3 OH246586 9.236 9.211 2.299 -0.2853 -0.1447 -0.6450 +45508TIP3 H146587 9.233 9.305 2.283 -1.4545 -0.2207 -1.0077 +45508TIP3 H246588 9.144 9.183 2.291 0.2270 -1.5624 -2.0583 +45509TIP3 OH246589 2.154 8.887 1.710 0.1615 0.2105 0.3569 +45509TIP3 H146590 2.204 8.891 1.629 -1.6042 0.3266 -0.7825 +45509TIP3 H246591 2.133 8.978 1.731 0.0056 0.1370 0.5358 +45510TIP3 OH246592 2.082 10.692 1.626 -0.0599 -0.3553 -0.2040 +45510TIP3 H146593 2.034 10.609 1.624 -2.4814 0.8992 1.5497 +45510TIP3 H246594 2.015 10.759 1.637 1.6573 2.0726 -2.9860 +45511TIP3 OH246595 0.551 1.264 21.219 -0.2771 0.2045 -0.3340 +45511TIP3 H146596 0.642 1.291 21.211 -0.0824 -0.7455 -1.6309 +45511TIP3 H246597 0.553 1.189 21.279 -0.1738 0.0560 -0.5218 +45512TIP3 OH246598 8.398 2.559 20.260 0.1204 -0.3069 -0.0508 +45512TIP3 H146599 8.319 2.550 20.314 0.8781 1.7533 1.5691 +45512TIP3 H246600 8.433 2.645 20.284 1.7117 -0.2467 -2.2996 +45513TIP3 OH246601 9.960 4.800 22.368 -0.7888 0.7162 -0.9367 +45513TIP3 H146602 10.053 4.824 22.369 -1.3839 3.3080 -0.9513 +45513TIP3 H246603 9.936 4.796 22.461 -0.4015 -1.4671 -0.8567 +45514TIP3 OH246604 11.053 3.123 2.864 -0.1344 0.5528 0.1950 +45514TIP3 H146605 11.125 3.061 2.859 0.0911 0.6552 1.7321 +45514TIP3 H246606 10.990 3.083 2.925 -1.4589 0.4055 -1.2073 +45515TIP3 OH246607 8.838 5.162 18.735 0.3093 -0.3028 0.5580 +45515TIP3 H146608 8.790 5.234 18.778 0.1843 -1.2929 2.1804 +45515TIP3 H246609 8.791 5.083 18.762 2.1521 -1.2209 1.2481 +45516TIP3 OH246610 6.665 4.244 22.369 0.1143 0.1323 1.0985 +45516TIP3 H146611 6.730 4.278 22.308 -1.3226 -0.0072 -0.6144 +45516TIP3 H246612 6.615 4.321 22.397 1.4053 0.3461 2.9861 +45517TIP3 OH246613 6.695 2.425 19.887 -0.2947 0.3637 -0.0898 +45517TIP3 H146614 6.674 2.506 19.933 -1.9501 -0.1246 0.0971 +45517TIP3 H246615 6.789 2.412 19.901 -0.1073 1.9725 0.2931 +45518TIP3 OH246616 11.034 7.396 20.172 0.0092 0.1267 -0.1875 +45518TIP3 H146617 11.027 7.402 20.267 -1.7159 1.6635 -0.3507 +45518TIP3 H246618 11.091 7.469 20.147 1.8513 -1.2762 -0.2581 +45519TIP3 OH246619 4.891 10.204 21.024 -0.3107 -0.7027 -0.1268 +45519TIP3 H146620 4.856 10.191 20.935 1.1833 -0.3316 -0.7930 +45519TIP3 H246621 4.899 10.298 21.033 2.1272 -0.7951 -0.6819 +45520TIP3 OH246622 9.153 3.633 2.408 -0.2721 -0.1802 -0.0977 +45520TIP3 H146623 9.094 3.703 2.434 0.9211 0.9514 -0.3251 +45520TIP3 H246624 9.097 3.568 2.367 -1.5006 0.3118 0.7589 +45521TIP3 OH246625 11.254 0.536 0.091 -0.0744 -0.0261 0.4195 +45521TIP3 H146626 11.207 0.549 0.174 -0.2942 2.7929 -0.0410 +45521TIP3 H246627 11.227 0.449 0.062 -5.4354 1.3605 0.0748 +45522TIP3 OH246628 5.906 9.751 3.841 -0.4227 -0.2175 -0.9182 +45522TIP3 H146629 5.892 9.843 3.866 -3.3918 -0.6573 -0.6415 +45522TIP3 H246630 5.854 9.740 3.762 0.2766 -1.5905 -1.2116 +45523TIP3 OH246631 7.031 7.010 3.032 0.5313 0.3324 0.2664 +45523TIP3 H146632 7.122 7.023 3.058 -0.1125 2.6302 1.6950 +45523TIP3 H246633 6.987 7.090 3.059 -1.7381 -0.2712 -1.3489 +45524TIP3 OH246634 7.887 7.176 21.804 0.1405 -0.6535 0.2901 +45524TIP3 H146635 7.843 7.091 21.811 -0.2941 -0.4560 0.0093 +45524TIP3 H246636 7.926 7.189 21.890 0.7533 -1.4263 0.1436 +45525TIP3 OH246637 9.298 5.404 0.558 -0.2950 0.2860 0.1010 +45525TIP3 H146638 9.349 5.355 0.622 -0.2409 -0.5078 -0.5319 +45525TIP3 H246639 9.207 5.383 0.579 -0.2448 -0.7089 -0.6467 +45526TIP3 OH246640 7.835 11.013 19.052 0.0490 -0.2533 -0.7086 +45526TIP3 H146641 7.918 11.018 19.005 -0.0984 -0.4655 -0.9899 +45526TIP3 H246642 7.775 11.068 19.001 0.2481 0.6353 -0.0112 +45527TIP3 OH246643 7.619 7.893 2.205 -0.3758 0.6001 -0.3306 +45527TIP3 H146644 7.598 7.922 2.294 0.5328 -1.3381 0.5967 +45527TIP3 H246645 7.556 7.824 2.187 0.1581 0.2035 -0.7245 +45528TIP3 OH246646 10.553 6.926 0.193 0.6929 -0.5502 -0.6778 +45528TIP3 H146647 10.638 6.967 0.210 1.0789 -1.2742 -0.8395 +45528TIP3 H246648 10.491 6.976 0.246 1.3777 -0.6672 0.2381 +45529TIP3 OH246649 2.489 7.468 3.858 0.1536 0.0714 0.0844 +45529TIP3 H146650 2.434 7.510 3.791 0.1734 -2.9985 -2.0288 +45529TIP3 H246651 2.574 7.456 3.816 0.3027 -1.5414 0.7958 +45530TIP3 OH246652 0.173 11.411 1.222 -0.4312 -0.2317 0.7215 +45530TIP3 H146653 0.103 11.366 1.268 -1.3559 -0.6867 -1.0504 +45530TIP3 H246654 0.137 11.498 1.204 0.0661 0.0726 1.1701 +45531TIP3 OH246655 1.427 4.296 20.527 0.0797 -0.0141 -0.1760 +45531TIP3 H146656 1.413 4.206 20.500 -2.2595 0.9771 -2.7618 +45531TIP3 H246657 1.358 4.313 20.591 1.5811 -0.4619 1.6542 +45532TIP3 OH246658 7.940 5.484 19.907 0.4288 -0.2654 -0.0068 +45532TIP3 H146659 7.979 5.396 19.908 -1.0147 -0.9592 1.4436 +45532TIP3 H246660 8.001 5.537 19.857 1.3749 -2.0899 -0.8906 +45533TIP3 OH246661 8.310 6.183 0.113 -0.3003 -0.0325 0.3225 +45533TIP3 H146662 8.401 6.198 0.138 -0.5579 1.3967 0.4784 +45533TIP3 H246663 8.312 6.173 0.018 0.1990 -1.6523 0.4688 +45534TIP3 OH246664 5.736 4.751 2.368 -0.4707 0.2078 0.1022 +45534TIP3 H146665 5.808 4.781 2.313 1.0707 -0.4643 1.6385 +45534TIP3 H246666 5.735 4.656 2.357 0.1351 0.0136 1.4789 +45535TIP3 OH246667 0.802 5.802 2.366 -0.0223 -0.3376 0.0050 +45535TIP3 H146668 0.720 5.803 2.415 0.2850 -0.1487 0.5240 +45535TIP3 H246669 0.868 5.834 2.429 0.2111 0.8696 -0.8283 +45536TIP3 OH246670 5.472 3.834 1.901 -0.4166 0.4110 -0.1832 +45536TIP3 H146671 5.516 3.794 1.826 -0.0180 -3.4122 1.8382 +45536TIP3 H246672 5.396 3.778 1.916 -0.1093 0.6466 2.6260 +45537TIP3 OH246673 7.121 4.861 21.492 0.2832 0.0030 0.3631 +45537TIP3 H146674 7.053 4.826 21.550 -0.3332 -1.2295 -1.0487 +45537TIP3 H246675 7.172 4.919 21.548 -1.8039 0.8312 1.5225 +45538TIP3 OH246676 2.367 10.623 0.740 0.1174 -0.1135 0.1337 +45538TIP3 H146677 2.372 10.611 0.834 -1.5329 0.1225 0.2671 +45538TIP3 H246678 2.440 10.571 0.705 -0.1057 -1.3465 1.4337 +45539TIP3 OH246679 7.445 5.771 19.249 0.0460 -0.2776 -0.0244 +45539TIP3 H146680 7.385 5.696 19.247 0.0539 -0.2622 -0.8359 +45539TIP3 H246681 7.477 5.773 19.340 -0.4922 -0.8281 0.1841 +45540TIP3 OH246682 0.167 9.803 18.699 0.3540 -0.0134 -0.0968 +45540TIP3 H146683 0.071 9.805 18.703 0.3364 0.3223 -0.6072 +45540TIP3 H246684 0.186 9.756 18.618 0.6273 -0.2120 0.0805 +45541TIP3 OH246685 4.551 0.690 1.928 -0.0630 0.3019 0.2703 +45541TIP3 H146686 4.535 0.783 1.915 -0.7179 0.2805 0.8179 +45541TIP3 H246687 4.612 0.686 2.002 0.7152 0.3173 -0.3620 +45542TIP3 OH246688 8.142 6.034 1.374 -0.0743 -0.5096 0.0952 +45542TIP3 H146689 8.222 6.054 1.423 -0.4883 -1.2187 1.1043 +45542TIP3 H246690 8.071 6.070 1.428 -0.4745 -0.3951 -0.4984 +45543TIP3 OH246691 5.893 0.674 20.633 0.2513 -0.3033 -0.0201 +45543TIP3 H146692 5.849 0.658 20.549 -0.8663 1.2423 0.2293 +45543TIP3 H246693 5.920 0.766 20.628 -1.6388 0.4647 2.0642 +45544TIP3 OH246694 8.661 11.187 3.430 -0.3266 -0.0784 0.2910 +45544TIP3 H146695 8.591 11.122 3.432 -1.2672 0.9151 0.7870 +45544TIP3 H246696 8.740 11.138 3.452 -0.4169 -1.7108 -2.5523 +45545TIP3 OH246697 1.707 1.597 1.283 0.2379 -0.0615 0.3261 +45545TIP3 H146698 1.710 1.600 1.187 -1.5734 0.3300 0.2548 +45545TIP3 H246699 1.614 1.592 1.304 0.6218 -0.3710 2.0743 +45546TIP3 OH246700 1.138 3.057 19.692 -0.7439 0.1513 -0.3144 +45546TIP3 H146701 1.207 3.032 19.630 1.5154 2.1104 1.2570 +45546TIP3 H246702 1.086 2.977 19.703 0.8588 -1.2276 -2.0333 +45547TIP3 OH246703 7.281 2.242 12.229 -0.1032 -0.2626 -0.2573 +45547TIP3 H146704 7.193 2.276 12.213 -0.6806 -2.8197 -3.4333 +45547TIP3 H246705 7.339 2.309 12.193 -0.9730 -0.3013 -1.8351 +45548TIP3 OH246706 10.094 7.804 22.362 0.0502 0.1433 0.1256 +45548TIP3 H146707 10.132 7.888 22.336 -0.5778 0.0587 -1.1462 +45548TIP3 H246708 10.160 7.764 22.418 0.2872 1.5486 0.8911 +45549TIP3 OH246709 0.589 8.068 18.723 -0.2766 0.3795 0.1237 +45549TIP3 H146710 0.622 7.987 18.763 0.0776 0.7166 0.5220 +45549TIP3 H246711 0.494 8.060 18.731 -0.2103 0.9308 2.0878 +45550TIP3 OH246712 3.408 4.344 2.288 -0.4161 -0.4494 0.1309 +45550TIP3 H146713 3.328 4.316 2.244 -0.7728 0.9944 -0.2005 +45550TIP3 H246714 3.381 4.363 2.378 -1.1066 2.5202 -0.5840 +45551TIP3 OH246715 9.669 8.131 1.634 -0.0479 0.9226 0.1424 +45551TIP3 H146716 9.747 8.076 1.638 -0.3667 0.2157 -1.9100 +45551TIP3 H246717 9.666 8.176 1.718 1.8539 0.0042 0.7461 +45552TIP3 OH246718 7.985 9.215 0.215 -0.1579 -0.6649 -0.1152 +45552TIP3 H146719 8.046 9.198 0.143 -0.2796 -1.0660 -0.1253 +45552TIP3 H246720 8.020 9.294 0.257 1.6641 -2.1125 1.2399 +45553TIP3 OH246721 8.764 6.930 14.223 0.1553 -0.5811 -0.3684 +45553TIP3 H146722 8.711 6.878 14.162 -0.7469 -1.1998 0.8856 +45553TIP3 H246723 8.838 6.872 14.245 1.1257 0.0954 -1.7450 +45554TIP3 OH246724 3.838 1.910 22.279 0.3207 0.3743 0.2630 +45554TIP3 H146725 3.895 1.870 22.213 -0.2088 1.7663 -1.1225 +45554TIP3 H246726 3.798 1.837 22.324 -0.7098 -0.7189 -2.2462 +45555TIP3 OH246727 2.697 4.180 0.474 0.4519 -0.2239 -0.0126 +45555TIP3 H146728 2.661 4.091 0.474 -0.8715 0.2799 -0.4272 +45555TIP3 H246729 2.750 4.185 0.553 0.3402 -1.3015 0.1398 +45556TIP3 OH246730 1.835 7.990 20.246 -0.3754 -0.0230 -0.2500 +45556TIP3 H146731 1.878 7.912 20.210 1.2023 0.0818 1.3116 +45556TIP3 H246732 1.862 7.992 20.338 -0.4150 2.3394 -0.2498 +45557TIP3 OH246733 5.982 5.096 3.594 -0.4155 0.4976 0.3959 +45557TIP3 H146734 6.053 5.127 3.650 1.0446 1.6739 -1.9323 +45557TIP3 H246735 5.962 5.170 3.537 0.3328 -1.4688 -2.6632 +45558TIP3 OH246736 1.775 4.688 21.360 0.4015 0.0648 -0.2797 +45558TIP3 H146737 1.751 4.644 21.441 0.3048 2.2732 0.9627 +45558TIP3 H246738 1.693 4.723 21.326 0.4870 -0.5915 -1.2051 +45559TIP3 OH246739 1.870 5.402 20.233 -0.7775 -0.1299 0.2026 +45559TIP3 H146740 1.779 5.421 20.207 -0.0668 0.9053 -1.7137 +45559TIP3 H246741 1.901 5.484 20.272 -0.2433 0.0208 -0.5082 +45560TIP3 OH246742 5.460 4.395 21.784 0.2742 0.0232 -0.2079 +45560TIP3 H146743 5.516 4.452 21.838 0.3795 1.0201 -1.3114 +45560TIP3 H246744 5.415 4.456 21.725 -2.4073 -0.6840 0.9638 +45561TIP3 OH246745 11.435 9.667 21.423 0.4859 0.3268 -0.4263 +45561TIP3 H146746 11.485 9.586 21.420 -0.4759 -0.3450 0.8793 +45561TIP3 H246747 11.350 9.645 21.386 0.4991 0.9656 -0.8587 +45562TIP3 OH246748 7.133 4.557 3.281 -0.0979 0.2865 -0.1029 +45562TIP3 H146749 7.153 4.638 3.328 -1.4605 1.0151 -0.7181 +45562TIP3 H246750 7.217 4.529 3.246 0.3545 1.6239 -0.1630 +45563TIP3 OH246751 3.583 2.331 12.582 -0.3327 -0.3212 -0.3336 +45563TIP3 H146752 3.501 2.330 12.631 0.3376 1.0030 0.8971 +45563TIP3 H246753 3.624 2.415 12.605 0.8295 -0.4319 -1.8252 +45564TIP3 OH246754 9.380 5.110 21.983 -0.1663 0.6945 -0.3658 +45564TIP3 H146755 9.394 5.035 22.042 -2.2245 -0.4661 -1.2507 +45564TIP3 H246756 9.355 5.181 22.041 0.4980 0.3456 0.3781 +45565TIP3 OH246757 9.894 1.681 19.444 0.2549 0.2018 0.2801 +45565TIP3 H146758 9.971 1.703 19.392 0.1568 -0.4740 -0.1694 +45565TIP3 H246759 9.821 1.686 19.382 0.2046 -1.1189 0.2018 +45566TIP3 OH246760 6.478 9.157 22.517 -0.1719 -0.2947 -0.3067 +45566TIP3 H146761 6.545 9.222 22.540 -1.6719 0.3654 2.7829 +45566TIP3 H246762 6.520 9.100 22.453 2.3604 1.7198 -0.5898 +45567TIP3 OH246763 9.069 7.181 20.893 -0.1982 0.0519 -0.1402 +45567TIP3 H146764 9.024 7.115 20.839 0.9487 1.3178 -2.8105 +45567TIP3 H246765 9.032 7.264 20.864 0.8626 0.8241 0.6717 +45568TIP3 OH246766 1.592 10.082 0.141 -0.5580 0.1291 0.0809 +45568TIP3 H146767 1.687 10.073 0.146 -0.7822 -2.2856 1.7522 +45568TIP3 H246768 1.576 10.128 0.059 2.0750 1.6318 0.3095 +45569TIP3 OH246769 8.994 9.241 20.680 -0.1181 -0.1730 0.4494 +45569TIP3 H146770 8.927 9.223 20.746 -1.0395 -3.1823 -1.1088 +45569TIP3 H246771 9.076 9.212 20.719 -0.1897 0.6240 1.2200 +45570TIP3 OH246772 5.721 10.010 2.876 -0.1951 -0.1854 0.2245 +45570TIP3 H146773 5.676 9.993 2.793 2.9160 -0.8470 -1.4500 +45570TIP3 H246774 5.766 10.093 2.863 -0.6423 0.3405 1.7697 +45571TIP3 OH246775 8.948 5.463 19.141 0.1812 -0.5616 -0.2096 +45571TIP3 H146776 8.982 5.391 19.088 0.0736 -0.9209 0.2025 +45571TIP3 H246777 9.019 5.527 19.143 0.6934 -1.1331 0.3146 +45572TIP3 OH246778 8.103 7.258 20.450 0.0361 -0.4664 -0.0475 +45572TIP3 H146779 8.152 7.185 20.413 1.0160 0.0065 0.2769 +45572TIP3 H246780 8.100 7.240 20.544 1.1624 0.3911 0.1765 +45573TIP3 OH246781 8.444 10.824 1.580 0.7933 0.2508 0.2071 +45573TIP3 H146782 8.462 10.735 1.550 1.7109 0.1981 0.8791 +45573TIP3 H246783 8.434 10.816 1.675 2.5392 1.0774 0.5100 +45574TIP3 OH246784 0.764 9.453 20.965 -0.4526 0.5824 -0.1302 +45574TIP3 H146785 0.688 9.434 21.020 0.5656 1.1730 1.5591 +45574TIP3 H246786 0.748 9.404 20.884 -2.7357 0.9119 0.0622 +45575TIP3 OH246787 3.654 9.885 20.842 -0.2168 -0.1763 -0.0220 +45575TIP3 H146788 3.572 9.859 20.885 0.2552 -0.7172 0.5614 +45575TIP3 H246789 3.717 9.819 20.869 0.2011 -0.2764 -1.2202 +45576TIP3 OH246790 7.028 3.848 1.099 0.6068 0.2112 -0.1564 +45576TIP3 H146791 7.025 3.753 1.113 0.6915 0.1345 -0.6287 +45576TIP3 H246792 7.093 3.880 1.162 -1.0595 0.2768 1.6387 +45577TIP3 OH246793 10.248 7.647 1.586 -0.5830 -0.1244 -0.0479 +45577TIP3 H146794 10.248 7.736 1.551 -1.6548 -0.1852 -0.2388 +45577TIP3 H246795 10.171 7.644 1.643 -0.0390 -0.6629 0.6710 +45578TIP3 OH246796 2.231 5.925 18.956 -0.2220 -0.4515 0.4660 +45578TIP3 H146797 2.301 5.991 18.960 -0.4003 -0.2032 -0.2822 +45578TIP3 H246798 2.169 5.961 18.893 -0.5223 -1.1587 0.3589 +45579TIP3 OH246799 9.061 5.936 21.217 0.1491 0.9721 -0.2148 +45579TIP3 H146800 9.007 6.010 21.242 -0.5930 0.0578 0.9710 +45579TIP3 H246801 9.073 5.946 21.122 -1.1532 1.7992 -0.3077 +45580TIP3 OH246802 7.774 1.265 1.458 -0.2381 -0.8907 0.2210 +45580TIP3 H146803 7.787 1.327 1.529 -0.4948 -1.3375 0.6693 +45580TIP3 H246804 7.683 1.277 1.431 0.8633 2.1651 -2.8505 +45581TIP3 OH246805 7.670 6.346 3.090 0.0830 0.0701 -0.2135 +45581TIP3 H146806 7.680 6.439 3.070 1.6066 -0.2407 -1.0676 +45581TIP3 H246807 7.718 6.334 3.172 -1.1578 0.2353 0.5685 +45582TIP3 OH246808 2.049 5.712 21.653 -0.0257 0.3151 0.4425 +45582TIP3 H146809 2.072 5.754 21.736 0.0558 -1.6724 1.4920 +45582TIP3 H246810 2.038 5.620 21.675 -0.9604 -0.1224 -1.5952 +45583TIP3 OH246811 8.511 11.195 1.794 -0.8083 -0.5284 -0.3785 +45583TIP3 H146812 8.448 11.217 1.863 -0.3905 -0.3998 -0.0342 +45583TIP3 H246813 8.562 11.123 1.832 0.0687 0.1954 -0.1660 +45584TIP3 OH246814 6.704 6.960 0.693 0.7913 0.0882 -0.2317 +45584TIP3 H146815 6.728 6.898 0.761 1.9577 1.2174 0.4401 +45584TIP3 H246816 6.634 7.013 0.731 0.9886 0.2910 -0.1459 +45585TIP3 OH246817 5.347 4.469 19.846 -0.4385 0.0077 0.4233 +45585TIP3 H146818 5.408 4.485 19.774 1.0337 -0.8980 1.4206 +45585TIP3 H246819 5.315 4.380 19.832 -2.2753 0.7779 -0.5823 +45586TIP3 OH246820 9.494 1.542 0.646 -0.4427 0.3200 -0.3014 +45586TIP3 H146821 9.561 1.571 0.708 -1.2145 0.7501 0.3521 +45586TIP3 H246822 9.542 1.528 0.564 0.8528 -1.5782 0.6917 +45587TIP3 OH246823 9.026 4.814 22.534 0.1833 0.0994 -0.4790 +45587TIP3 H146824 9.006 4.907 22.525 -1.5515 -0.3760 -2.1733 +45587TIP3 H246825 9.004 4.777 22.448 -1.3500 -2.2401 0.8402 +45588TIP3 OH246826 6.797 10.246 0.450 0.0302 0.2962 -0.2633 +45588TIP3 H146827 6.777 10.190 0.375 2.6751 1.8968 -2.3164 +45588TIP3 H246828 6.846 10.319 0.414 -2.5666 3.6925 2.3739 +45589TIP3 OH246829 2.164 3.733 3.050 0.4371 -0.1127 -0.0542 +45589TIP3 H146830 2.238 3.746 2.990 -0.2159 0.8598 -0.6794 +45589TIP3 H246831 2.128 3.821 3.063 -1.8296 -0.7512 -1.3716 +45590TIP3 OH246832 6.863 9.125 18.712 0.0738 0.0408 -0.0301 +45590TIP3 H146833 6.882 9.210 18.674 -0.0073 0.0323 -0.0881 +45590TIP3 H246834 6.769 9.111 18.697 0.4468 -0.8937 -1.6976 +45591TIP3 OH246835 11.218 7.911 0.855 -0.0167 -0.2394 -0.1639 +45591TIP3 H146836 11.221 7.876 0.766 1.9313 0.5913 -0.4720 +45591TIP3 H246837 11.241 8.003 0.846 -0.7234 0.0945 1.1230 +45592TIP3 OH246838 1.339 1.609 0.476 0.0999 0.3133 -0.6039 +45592TIP3 H146839 1.260 1.656 0.503 0.8516 0.8332 0.8169 +45592TIP3 H246840 1.409 1.674 0.484 1.1156 -0.8814 1.0585 +45593TIP3 OH246841 0.682 6.382 1.583 -0.3566 -0.2745 0.2569 +45593TIP3 H146842 0.693 6.288 1.587 1.4658 -0.1703 -1.1006 +45593TIP3 H246843 0.591 6.394 1.555 -0.3893 -1.6512 -0.3135 +45594TIP3 OH246844 2.908 4.423 22.474 0.2436 -0.0494 -1.1873 +45594TIP3 H146845 2.917 4.494 22.410 -3.0214 0.6256 -1.0809 +45594TIP3 H246846 2.820 4.389 22.458 0.3583 -1.6433 1.2086 +45595TIP3 OH246847 11.122 7.265 21.558 0.2203 -0.2056 0.3761 +45595TIP3 H146848 11.093 7.351 21.525 -1.8947 -0.8373 0.4806 +45595TIP3 H246849 11.088 7.202 21.494 1.2488 -1.0333 0.6175 +45596TIP3 OH246850 4.248 9.011 3.633 -0.1465 -0.3624 -0.0061 +45596TIP3 H146851 4.189 9.083 3.609 0.3234 0.3465 0.9465 +45596TIP3 H246852 4.336 9.045 3.617 0.0725 -0.8292 0.1783 +45597TIP3 OH246853 3.618 4.009 0.068 -0.2244 -0.2618 -0.5013 +45597TIP3 H146854 3.693 4.041 0.119 0.0566 -0.1168 -1.0073 +45597TIP3 H246855 3.560 4.084 0.062 -1.1976 -0.8080 1.2999 +45598TIP3 OH246856 9.395 8.517 2.933 0.0298 0.3789 -0.6698 +45598TIP3 H146857 9.389 8.425 2.959 -1.1797 0.7066 0.2795 +45598TIP3 H246858 9.486 8.528 2.905 0.4413 -0.8713 0.1092 +45599TIP3 OH246859 10.231 7.926 3.223 0.3448 0.3228 -0.6773 +45599TIP3 H146860 10.292 7.911 3.295 -1.5643 0.0545 0.9796 +45599TIP3 H246861 10.224 7.842 3.178 -0.5905 -0.3590 0.6493 +45600TIP3 OH246862 5.211 5.866 19.626 -0.0999 0.1464 0.0970 +45600TIP3 H146863 5.221 5.771 19.639 1.3528 0.1742 -0.6042 +45600TIP3 H246864 5.288 5.904 19.668 -0.0875 0.9287 -0.6165 +45601TIP3 OH246865 1.144 8.445 0.764 -0.4308 0.6941 -0.2270 +45601TIP3 H146866 1.080 8.377 0.742 0.5284 -0.6218 0.8041 +45601TIP3 H246867 1.095 8.527 0.761 -1.5899 -0.0071 -1.7126 +45602TIP3 OH246868 10.496 10.079 0.285 -0.4969 0.3102 -0.4508 +45602TIP3 H146869 10.487 9.984 0.277 -0.0532 0.2876 -0.7192 +45602TIP3 H246870 10.534 10.093 0.372 0.9695 0.1314 -1.0352 +45603TIP3 OH246871 5.544 7.881 20.987 0.0546 0.5887 -0.0057 +45603TIP3 H146872 5.463 7.926 20.961 -0.7271 -1.4279 -1.2767 +45603TIP3 H246873 5.574 7.837 20.908 0.7297 -1.1594 1.1537 +45604TIP3 OH246874 7.857 6.128 2.342 -0.0464 0.5980 0.3307 +45604TIP3 H146875 7.832 6.214 2.377 -1.5624 0.6122 -0.6789 +45604TIP3 H246876 7.922 6.148 2.275 0.0904 0.8960 0.5460 +45605TIP3 OH246877 9.365 6.720 22.228 -0.0642 0.3012 0.1545 +45605TIP3 H146878 9.288 6.774 22.212 -0.0484 1.2881 2.9734 +45605TIP3 H246879 9.336 6.631 22.207 -1.5418 0.8183 -0.1008 +45606TIP3 OH246880 4.799 1.189 21.292 -0.0631 -0.2367 -0.4312 +45606TIP3 H146881 4.872 1.166 21.349 -1.0447 -1.2193 0.4718 +45606TIP3 H246882 4.812 1.282 21.274 0.7406 -0.0944 0.7257 +45607TIP3 OH246883 3.197 2.280 22.227 -0.3299 -0.3293 0.4347 +45607TIP3 H146884 3.181 2.227 22.149 -1.2304 -1.1029 1.1146 +45607TIP3 H246885 3.184 2.220 22.300 -1.6060 0.8715 1.2454 +45608TIP3 OH246886 9.935 6.093 0.033 0.5589 0.6956 -0.3559 +45608TIP3 H146887 9.925 6.159 0.101 1.7123 0.3336 0.1775 +45608TIP3 H246888 10.027 6.068 0.036 0.5003 0.2295 -1.6411 +45609TIP3 OH246889 5.131 10.354 20.757 0.0855 0.2943 -0.5847 +45609TIP3 H146890 5.163 10.279 20.807 -1.0466 0.7472 0.8984 +45609TIP3 H246891 5.105 10.318 20.672 -0.2591 -0.9554 0.0248 +45610TIP3 OH246892 5.872 2.945 2.151 -0.0354 -0.1143 -0.1226 +45610TIP3 H146893 5.954 2.993 2.153 -0.9176 1.4421 1.6316 +45610TIP3 H246894 5.893 2.859 2.188 1.1810 -0.5085 -1.6200 +45611TIP3 OH246895 5.910 7.145 20.144 0.7275 0.1628 0.1491 +45611TIP3 H146896 5.977 7.121 20.080 -0.1221 -0.7879 -0.4088 +45611TIP3 H246897 5.833 7.094 20.119 -0.0969 0.9454 1.0084 +45612TIP3 OH246898 11.483 9.178 20.963 -0.5180 0.4976 -0.2434 +45612TIP3 H146899 11.536 9.246 21.004 -1.4022 2.1734 -1.6996 +45612TIP3 H246900 11.470 9.209 20.873 -1.6648 -1.1915 -0.7143 +45613TIP3 OH246901 6.858 7.319 1.428 -0.0761 0.0016 0.1035 +45613TIP3 H146902 6.821 7.258 1.364 0.5619 0.1533 -0.4179 +45613TIP3 H246903 6.947 7.287 1.444 -0.0749 0.2254 0.5833 +45614TIP3 OH246904 0.184 0.761 0.301 0.1673 0.1211 -0.3290 +45614TIP3 H146905 0.162 0.685 0.248 -1.3213 0.3535 -0.0688 +45614TIP3 H246906 0.188 0.833 0.238 -0.9989 0.2867 -0.2301 +45615TIP3 OH246907 7.010 6.312 2.784 0.1608 -0.1833 0.0226 +45615TIP3 H146908 6.990 6.305 2.877 -1.2751 0.6718 -0.1853 +45615TIP3 H246909 7.105 6.311 2.779 0.2468 -1.0525 1.4196 +45616TIP3 OH246910 8.369 0.133 0.121 -0.0815 -0.3596 -0.2444 +45616TIP3 H146911 8.360 0.106 0.030 -0.3838 -2.2663 0.3008 +45616TIP3 H246912 8.445 0.084 0.154 -2.3148 -2.9814 1.5452 +45617TIP3 OH246913 2.362 6.615 1.746 -0.7489 0.0832 0.0297 +45617TIP3 H146914 2.380 6.696 1.793 -1.6492 0.3504 -0.0860 +45617TIP3 H246915 2.350 6.641 1.655 -0.2627 -0.2850 -0.1488 +45618TIP3 OH246916 9.332 4.636 1.174 0.0404 0.0393 -0.0688 +45618TIP3 H146917 9.425 4.622 1.191 0.8171 3.2006 -1.1002 +45618TIP3 H246918 9.321 4.614 1.081 -0.4511 -0.9454 0.2006 +45619TIP3 OH246919 0.127 8.347 1.618 -0.5995 -0.0024 -0.3721 +45619TIP3 H146920 0.086 8.334 1.533 -0.7115 -0.2328 -0.2842 +45619TIP3 H246921 0.102 8.269 1.669 0.5177 -0.5006 -0.5511 +45620TIP3 OH246922 8.305 9.934 1.363 0.0832 0.4835 -0.0739 +45620TIP3 H146923 8.228 9.901 1.316 0.9001 -0.0134 -1.0919 +45620TIP3 H246924 8.291 9.906 1.454 -0.2564 -0.8703 -0.5129 +45621TIP3 OH246925 5.656 5.605 4.690 -0.2294 0.3761 0.4324 +45621TIP3 H146926 5.715 5.533 4.667 0.8957 0.7561 1.9422 +45621TIP3 H246927 5.607 5.622 4.609 2.2127 0.4929 -1.1384 +45622TIP3 OH246928 1.417 4.079 1.082 -0.0624 0.6752 -0.0280 +45622TIP3 H146929 1.501 4.045 1.114 -0.3160 -0.3850 -0.4455 +45622TIP3 H246930 1.351 4.032 1.132 -0.4365 -0.0546 -1.1869 +45623TIP3 OH246931 10.940 8.505 19.419 -0.8834 -0.4123 -0.3007 +45623TIP3 H146932 10.941 8.416 19.382 0.0414 -0.6981 0.3572 +45623TIP3 H246933 10.975 8.494 19.507 0.6444 0.8107 -0.7076 +45624TIP3 OH246934 6.584 11.028 20.564 0.4357 0.4680 0.4566 +45624TIP3 H146935 6.493 11.023 20.594 0.6235 0.7914 1.0944 +45624TIP3 H246936 6.577 11.049 20.471 -0.1829 -1.9467 -0.1135 +45625TIP3 OH246937 9.355 1.893 21.960 0.3769 -0.3892 0.1656 +45625TIP3 H146938 9.364 1.945 22.040 -0.0711 -0.5317 0.3084 +45625TIP3 H246939 9.264 1.864 21.960 0.7453 -1.5858 0.3273 +45626TIP3 OH246940 8.238 2.090 20.432 -0.1797 -0.9307 0.1328 +45626TIP3 H146941 8.218 2.062 20.522 0.3417 -1.2877 0.1405 +45626TIP3 H246942 8.308 2.032 20.404 0.9307 0.3595 0.1468 +45627TIP3 OH246943 4.116 5.414 21.266 -0.2967 -0.1852 0.0686 +45627TIP3 H146944 4.205 5.386 21.290 0.6058 -0.3697 -3.0436 +45627TIP3 H246945 4.059 5.367 21.326 1.6589 -0.8943 1.4816 +45628TIP3 OH246946 11.264 11.014 1.937 0.5517 0.6326 0.2178 +45628TIP3 H146947 11.255 11.095 1.988 -0.8127 -0.6653 2.1907 +45628TIP3 H246948 11.351 10.981 1.960 0.1304 0.2981 1.4009 +45629TIP3 OH246949 6.745 8.482 2.916 -0.5280 -0.5781 -0.6391 +45629TIP3 H146950 6.813 8.477 2.849 -0.9303 -3.2748 -0.9679 +45629TIP3 H246951 6.756 8.568 2.955 1.2389 0.1679 -2.5734 +45630TIP3 OH246952 7.727 2.860 22.398 -0.1339 0.2301 0.2760 +45630TIP3 H146953 7.728 2.778 22.447 2.6803 1.2379 2.1793 +45630TIP3 H246954 7.651 2.908 22.433 -0.2322 -0.4924 1.0788 +45631TIP3 OH246955 2.168 1.312 21.128 0.3380 -0.4941 0.5625 +45631TIP3 H146956 2.127 1.297 21.043 -0.1847 1.0633 0.5153 +45631TIP3 H246957 2.146 1.234 21.180 -1.4524 -0.3498 0.0641 +45632TIP3 OH246958 5.408 2.184 0.180 -0.1352 0.0118 0.3844 +45632TIP3 H146959 5.392 2.272 0.212 0.4150 0.4186 -0.4310 +45632TIP3 H246960 5.503 2.177 0.173 -0.2184 0.0030 -1.2709 +45633TIP3 OH246961 0.555 1.018 2.237 -0.2561 0.0692 -0.2580 +45633TIP3 H146962 0.562 0.923 2.243 1.6520 0.0668 -1.5748 +45633TIP3 H246963 0.646 1.048 2.229 -0.7439 2.0913 0.9982 +45634TIP3 OH246964 1.619 5.877 19.306 -0.2988 -0.5266 -0.4978 +45634TIP3 H146965 1.690 5.829 19.263 -0.4441 -0.5399 -0.7243 +45634TIP3 H246966 1.567 5.913 19.234 -1.7120 -2.2208 -0.3993 +45635TIP3 OH246967 11.142 5.179 0.565 -0.5993 0.5226 0.7877 +45635TIP3 H146968 11.191 5.133 0.632 -0.2404 0.5659 0.5586 +45635TIP3 H246969 11.111 5.110 0.506 1.5615 0.6839 -0.6375 +45636TIP3 OH246970 1.736 1.845 21.577 -0.4357 -0.5227 0.1023 +45636TIP3 H146971 1.712 1.781 21.509 1.9466 -2.9154 1.3216 +45636TIP3 H246972 1.828 1.866 21.557 -0.9682 2.1269 0.1375 +45637TIP3 OH246973 9.193 6.581 20.800 -0.2117 0.0565 -0.1407 +45637TIP3 H146974 9.256 6.511 20.819 -3.1179 -2.6726 0.3864 +45637TIP3 H246975 9.183 6.580 20.705 0.0128 0.0065 -0.1625 +45638TIP3 OH246976 3.451 5.698 1.993 0.7039 0.4953 -0.1504 +45638TIP3 H146977 3.455 5.728 1.902 0.9369 -0.0776 -0.3306 +45638TIP3 H246978 3.476 5.606 1.989 -0.8950 0.0095 0.2842 +45639TIP3 OH246979 11.384 0.785 3.508 -0.0682 0.5489 0.5485 +45639TIP3 H146980 11.467 0.757 3.469 0.2284 -0.7910 2.0576 +45639TIP3 H246981 11.321 0.718 3.482 -0.3650 0.8002 0.6063 +45640TIP3 OH246982 0.649 2.708 3.639 -0.1089 1.2279 0.0536 +45640TIP3 H146983 0.627 2.617 3.656 2.2959 0.9582 2.4296 +45640TIP3 H246984 0.566 2.750 3.618 -1.3162 -1.4048 -0.8242 +45641TIP3 OH246985 4.236 2.990 1.954 0.0820 -0.2589 0.0965 +45641TIP3 H146986 4.268 2.983 2.044 2.0479 1.4755 -0.4006 +45641TIP3 H246987 4.200 3.079 1.948 -1.3815 -0.8579 -0.4684 +45642TIP3 OH246988 1.044 0.123 21.735 -0.5761 0.1832 0.4417 +45642TIP3 H146989 1.014 0.069 21.661 0.2916 -0.0014 0.2158 +45642TIP3 H246990 1.139 0.108 21.738 -0.0829 2.6871 -0.4372 +45643TIP3 OH246991 1.136 5.766 0.301 -0.3290 -0.5143 -0.0028 +45643TIP3 H146992 1.204 5.746 0.237 -0.5261 -0.3016 -0.2789 +45643TIP3 H246993 1.150 5.858 0.323 -0.6212 -0.4280 -0.1737 +45644TIP3 OH246994 11.385 1.912 20.585 0.1288 -0.1223 0.1261 +45644TIP3 H146995 11.443 1.850 20.540 2.4628 1.2915 1.0468 +45644TIP3 H246996 11.414 1.998 20.557 -2.1577 0.6761 -0.0483 +45645TIP3 OH246997 4.965 8.073 21.525 0.5436 0.1539 0.1286 +45645TIP3 H146998 4.959 8.010 21.597 0.6125 0.1222 0.1059 +45645TIP3 H246999 4.945 8.022 21.446 1.1438 0.0415 0.0466 +45646TIP3 OH247000 7.867 6.418 2.421 -0.3517 -0.0649 -0.7980 +45646TIP3 H147001 7.884 6.458 2.335 -3.1049 3.4231 0.0009 +45646TIP3 H247002 7.948 6.432 2.470 0.2955 0.5461 -1.9862 +45647TIP3 OH247003 8.865 1.369 2.619 0.7038 0.4672 -0.0146 +45647TIP3 H147004 8.770 1.376 2.613 0.5054 -1.2904 0.3436 +45647TIP3 H247005 8.880 1.335 2.708 1.6215 0.2258 -0.2554 +45648TIP3 OH247006 8.153 8.785 19.954 -0.5112 -0.0158 0.7420 +45648TIP3 H147007 8.111 8.734 19.885 -1.5329 0.8260 0.7201 +45648TIP3 H247008 8.243 8.795 19.925 -0.3588 -1.5262 0.5956 +45649TIP3 OH247009 4.867 5.040 21.604 -0.6525 0.0904 0.1639 +45649TIP3 H147010 4.810 5.042 21.681 2.9640 1.5625 3.0888 +45649TIP3 H247011 4.935 4.976 21.626 1.8232 2.2810 -0.6536 +45650TIP3 OH247012 1.396 8.294 20.385 -0.3970 -0.6303 -0.3769 +45650TIP3 H147013 1.490 8.308 20.400 -0.8243 0.7180 1.5116 +45650TIP3 H247014 1.373 8.219 20.440 -0.6950 0.0248 0.4135 +45651TIP3 OH247015 5.299 2.241 22.412 -0.1027 -0.1853 -0.2704 +45651TIP3 H147016 5.231 2.175 22.402 -0.7716 0.6430 -1.4719 +45651TIP3 H247017 5.315 2.245 22.506 -0.2370 -1.8358 -0.1465 +45652TIP3 OH247018 5.406 11.390 19.869 -0.4289 -0.1694 0.7215 +45652TIP3 H147019 5.431 11.469 19.917 0.5905 0.8372 -1.3378 +45652TIP3 H247020 5.319 11.410 19.833 -1.1183 -0.8572 1.9551 +45653TIP3 OH247021 8.931 5.788 2.252 0.0424 0.0599 -0.0966 +45653TIP3 H147022 8.917 5.882 2.258 -1.2165 -0.1355 0.5290 +45653TIP3 H247023 8.868 5.758 2.186 -2.2512 -0.7617 2.2580 +45654TIP3 OH247024 7.159 7.947 22.068 -0.2702 0.1027 -0.3174 +45654TIP3 H147025 7.227 7.957 22.001 0.1629 0.1816 0.1323 +45654TIP3 H247026 7.165 7.855 22.094 0.6402 0.4471 0.7469 +45655TIP3 OH247027 2.610 9.627 21.881 0.5949 0.1979 0.4277 +45655TIP3 H147028 2.615 9.695 21.814 -0.2541 0.4502 0.6163 +45655TIP3 H247029 2.648 9.549 21.839 1.9919 0.8866 0.3648 +45656TIP3 OH247030 0.421 10.760 20.680 0.1050 -0.0695 0.0413 +45656TIP3 H147031 0.496 10.701 20.692 -0.3027 -1.2062 -2.2999 +45656TIP3 H247032 0.459 10.847 20.678 0.8527 -0.2430 2.6331 +45657TIP3 OH247033 8.352 8.689 20.834 -0.2792 0.2080 0.2778 +45657TIP3 H147034 8.445 8.687 20.856 -0.1897 0.1622 -0.0932 +45657TIP3 H247035 8.311 8.733 20.908 0.0441 0.2657 0.4243 +45658TIP3 OH247036 7.007 2.798 0.977 -0.4769 0.1430 -0.1518 +45658TIP3 H147037 6.996 2.861 1.047 -0.3846 1.0005 -0.8961 +45658TIP3 H247038 7.085 2.748 1.001 0.6916 1.6870 -0.5622 +45659TIP3 OH247039 6.271 4.717 2.841 0.3663 0.2723 -0.3003 +45659TIP3 H147040 6.342 4.723 2.905 -0.0100 -2.8368 0.5656 +45659TIP3 H247041 6.312 4.742 2.758 1.5951 1.6927 0.6864 +45660TIP3 OH247042 7.450 7.859 19.645 -0.1459 0.2404 -0.1696 +45660TIP3 H147043 7.449 7.932 19.708 -0.7450 -0.3112 0.4747 +45660TIP3 H247044 7.359 7.851 19.616 -0.3305 -0.9799 0.6505 +45661TIP3 OH247045 8.529 5.695 20.289 -0.0736 0.0117 0.3694 +45661TIP3 H147046 8.624 5.685 20.287 0.5832 3.8132 2.2628 +45661TIP3 H247047 8.504 5.695 20.196 2.2870 1.7811 -0.3847 +45662TIP3 OH247048 0.102 9.782 1.661 -0.1192 -0.4848 0.6009 +45662TIP3 H147049 0.056 9.812 1.740 -1.0596 0.8263 -0.4016 +45662TIP3 H247050 0.192 9.812 1.673 -0.2238 -0.4191 1.2370 +45663TIP3 OH247051 1.959 0.309 21.146 0.7708 -0.2694 -0.3040 +45663TIP3 H147052 1.950 0.306 21.241 0.6672 0.2003 -0.2960 +45663TIP3 H247053 1.886 0.257 21.113 -0.0448 0.7535 -0.1571 +45664TIP3 OH247054 3.949 0.570 1.157 -0.2221 -0.4406 0.7133 +45664TIP3 H147055 3.982 0.553 1.069 -1.4767 0.6135 -0.0126 +45664TIP3 H247056 4.023 0.608 1.204 0.4680 -1.0345 0.1289 +45665TIP3 OH247057 2.945 7.404 21.597 0.4192 -0.0899 -0.0779 +45665TIP3 H147058 2.945 7.498 21.614 -0.0223 -0.1637 0.3556 +45665TIP3 H247059 2.939 7.397 21.501 2.1409 0.3229 -0.2383 +45666TIP3 OH247060 6.248 7.985 20.761 -1.0221 -0.2618 0.5112 +45666TIP3 H147061 6.195 8.059 20.731 -0.6610 0.3742 1.3780 +45666TIP3 H247062 6.184 7.925 20.800 -1.4345 -0.8919 -1.0675 +45667TIP3 OH247063 8.965 6.121 0.435 0.0987 0.3004 -0.6687 +45667TIP3 H147064 9.016 6.046 0.464 1.1375 0.9868 -0.7010 +45667TIP3 H247065 8.986 6.130 0.342 -2.2290 -1.1001 -1.4206 +45668TIP3 OH247066 0.685 8.609 2.695 0.0833 0.4648 -0.2409 +45668TIP3 H147067 0.712 8.691 2.653 2.0083 0.7168 1.3284 +45668TIP3 H247068 0.726 8.612 2.781 2.0215 -3.0279 -0.8564 +45669TIP3 OH247069 1.116 10.628 1.462 0.2165 0.3505 0.7899 +45669TIP3 H147070 1.145 10.718 1.475 -0.5668 0.6742 0.3207 +45669TIP3 H247071 1.119 10.615 1.367 0.0607 -0.0253 0.8345 +45670TIP3 OH247072 10.618 2.716 3.897 0.4488 -0.7858 -0.5343 +45670TIP3 H147073 10.684 2.707 3.965 0.8274 -1.9934 -1.0349 +45670TIP3 H247074 10.581 2.628 3.887 -0.6518 -0.3158 -0.8544 +45671TIP3 OH247075 1.548 4.193 0.758 0.1951 -0.2212 -0.0376 +45671TIP3 H147076 1.559 4.274 0.808 -0.6927 1.1910 -1.9863 +45671TIP3 H247077 1.469 4.153 0.793 0.3326 0.0444 0.5820 +45672TIP3 OH247078 9.366 11.374 1.921 0.5331 -0.2061 -0.3696 +45672TIP3 H147079 9.338 11.399 1.833 -0.1079 -0.6404 -0.3038 +45672TIP3 H247080 9.299 11.310 1.949 1.1127 -0.5879 0.1593 +45673TIP3 OH247081 5.527 11.324 0.882 0.2481 -0.1705 0.2339 +45673TIP3 H147082 5.619 11.347 0.894 0.4477 0.6202 -2.2323 +45673TIP3 H247083 5.529 11.240 0.836 -0.2968 -0.4636 0.7356 +45674TIP3 OH247084 4.982 8.058 0.429 0.3749 0.6491 0.0962 +45674TIP3 H147085 4.927 8.055 0.507 -0.6028 0.7152 -0.5741 +45674TIP3 H247086 5.060 8.008 0.453 -0.2798 -0.0578 0.8276 +45675TIP3 OH247087 11.094 7.766 0.055 -0.0960 0.1477 -0.3745 +45675TIP3 H147088 11.047 7.845 0.030 0.9056 1.6081 1.9939 +45675TIP3 H247089 11.186 7.787 0.043 0.2236 -0.3232 1.0481 +45676TIP3 OH247090 0.861 5.657 1.770 -0.3596 -0.3477 0.9868 +45676TIP3 H147091 0.894 5.745 1.788 -1.4303 0.1893 0.4208 +45676TIP3 H247092 0.776 5.654 1.813 -1.1179 -0.4777 -0.4577 +45677TIP3 OH247093 9.333 4.087 0.816 0.3135 -0.0749 0.5088 +45677TIP3 H147094 9.315 4.057 0.905 -1.7892 -2.0193 -0.4914 +45677TIP3 H247095 9.378 4.013 0.775 -0.6419 -0.0571 -0.6178 +45678TIP3 OH247096 4.775 4.128 19.599 0.2574 0.1714 0.0499 +45678TIP3 H147097 4.795 4.039 19.567 -3.2314 -0.2327 -1.4614 +45678TIP3 H247098 4.819 4.186 19.537 0.7534 -0.5159 -0.2587 +45679TIP3 OH247099 10.515 2.367 19.997 0.0430 0.5146 -0.1843 +45679TIP3 H147100 10.455 2.353 20.070 -0.2583 1.1455 -0.3052 +45679TIP3 H247101 10.458 2.377 19.921 0.3536 -0.1022 -0.5091 +45680TIP3 OH247102 4.211 4.490 22.516 -0.2979 0.3277 0.1782 +45680TIP3 H147103 4.155 4.415 22.498 -0.1765 0.3810 -0.4245 +45680TIP3 H247104 4.184 4.557 22.454 0.2196 0.4621 0.0922 +45681TIP3 OH247105 8.857 2.067 18.769 0.5564 -0.5241 -0.0703 +45681TIP3 H147106 8.835 2.126 18.697 -0.4694 -0.9793 -0.1528 +45681TIP3 H247107 8.772 2.045 18.808 0.8495 -2.4097 -0.4247 +45682TIP3 OH247108 0.877 3.792 19.781 -0.0226 0.2439 -0.0787 +45682TIP3 H147109 0.893 3.885 19.794 0.4213 0.1192 0.2761 +45682TIP3 H247110 0.959 3.758 19.744 0.2947 -0.2511 1.0349 +45683TIP3 OH247111 0.894 2.242 17.894 0.0623 -0.5818 -0.6265 +45683TIP3 H147112 0.862 2.314 17.840 -0.0658 1.6383 2.1692 +45683TIP3 H247113 0.824 2.176 17.890 -1.5275 1.0065 -0.5040 +45684TIP3 OH247114 6.350 6.093 4.391 0.7978 0.1746 -0.0619 +45684TIP3 H147115 6.437 6.091 4.430 0.2807 1.2756 1.2534 +45684TIP3 H247116 6.293 6.125 4.461 -0.7311 -0.8159 -0.7908 +45685TIP3 OH247117 1.393 2.556 1.942 -0.0077 -0.4652 -0.2354 +45685TIP3 H147118 1.355 2.475 1.978 -0.6178 -0.7811 -1.5324 +45685TIP3 H247119 1.468 2.575 1.999 -0.7286 -1.1225 0.9785 +45686TIP3 OH247120 1.411 8.294 0.754 0.2694 -0.0181 0.3813 +45686TIP3 H147121 1.332 8.315 0.805 -0.8325 1.6123 -1.8223 +45686TIP3 H247122 1.395 8.333 0.668 3.4762 0.2883 -0.1927 +45687TIP3 OH247123 6.363 6.092 20.646 0.2225 -0.0789 0.4507 +45687TIP3 H147124 6.443 6.142 20.660 -1.1454 2.4848 -0.2579 +45687TIP3 H247125 6.345 6.051 20.731 1.0428 1.2147 1.2748 +45688TIP3 OH247126 3.014 3.558 3.714 -0.4657 -0.0318 -0.0811 +45688TIP3 H147127 3.070 3.486 3.684 -0.6207 0.0399 -0.5542 +45688TIP3 H247128 3.032 3.629 3.652 0.5207 0.7197 1.0345 +45689TIP3 OH247129 8.418 6.586 1.472 0.2414 0.1507 -0.4079 +45689TIP3 H147130 8.445 6.631 1.392 -0.1139 1.2994 0.1093 +45689TIP3 H247131 8.431 6.493 1.452 0.6313 0.4478 -1.6198 +45690TIP3 OH247132 9.042 4.610 2.208 0.0519 0.4462 -0.2230 +45690TIP3 H147133 8.997 4.566 2.280 -2.1327 0.3720 -1.5656 +45690TIP3 H247134 9.135 4.601 2.229 -0.4983 0.5892 2.6539 +45691TIP3 OH247135 9.031 6.188 19.973 -0.0682 0.5469 0.5073 +45691TIP3 H147136 9.073 6.202 19.888 -1.8582 -3.0152 -1.1726 +45691TIP3 H247137 9.102 6.201 20.037 2.8539 -1.9185 -1.9112 +45692TIP3 OH247138 6.226 0.901 3.361 -0.2489 -0.1884 0.0447 +45692TIP3 H147139 6.266 0.880 3.446 -2.1448 -0.8269 0.8442 +45692TIP3 H247140 6.298 0.898 3.299 1.3651 1.1496 1.7508 +45693TIP3 OH247141 9.439 10.422 3.401 0.2887 -0.0656 -0.1777 +45693TIP3 H147142 9.388 10.386 3.474 -0.0851 -1.8258 -1.2589 +45693TIP3 H247143 9.375 10.471 3.350 0.0320 -0.7658 -0.5494 +45694TIP3 OH247144 2.276 10.297 0.920 -0.3130 -0.5030 -0.1986 +45694TIP3 H147145 2.242 10.361 0.856 -0.3630 -1.8646 -1.5985 +45694TIP3 H247146 2.268 10.213 0.875 1.2755 -1.3191 0.9682 +45695TIP3 OH247147 10.496 6.969 2.466 0.2984 0.3845 0.0810 +45695TIP3 H147148 10.429 6.900 2.469 -0.2951 0.9364 -0.3892 +45695TIP3 H247149 10.454 7.042 2.421 0.5092 1.4978 1.6015 +45696TIP3 OH247150 0.908 3.014 21.936 0.1092 -0.1932 -0.1587 +45696TIP3 H147151 0.909 2.942 21.872 -0.2845 -1.0283 0.7359 +45696TIP3 H247152 0.998 3.046 21.937 0.3560 -0.8482 -0.4032 +45697TIP3 OH247153 9.647 10.959 21.803 0.0347 0.6241 0.0845 +45697TIP3 H147154 9.728 10.907 21.800 -0.5811 -0.3349 -0.8214 +45697TIP3 H247155 9.637 10.982 21.895 1.1200 0.3975 0.2762 +45698TIP3 OH247156 11.226 4.295 20.605 -0.2502 -0.2155 0.2331 +45698TIP3 H147157 11.317 4.269 20.592 0.2740 1.4378 0.4211 +45698TIP3 H247158 11.194 4.317 20.518 -0.8424 -1.8300 0.0042 +45699TIP3 OH247159 2.761 3.356 3.985 -0.1964 0.3320 0.2914 +45699TIP3 H147160 2.688 3.308 4.024 -0.9098 -0.8782 -2.2655 +45699TIP3 H247161 2.811 3.288 3.938 -0.3798 1.8171 -2.2213 +45700TIP3 OH247162 3.284 7.934 20.109 0.0600 -0.5110 0.2305 +45700TIP3 H147163 3.227 7.957 20.183 -1.6767 -1.5329 -0.7060 +45700TIP3 H247164 3.304 7.842 20.123 1.0741 -0.2888 0.2681 +45701TIP3 OH247165 5.296 4.333 18.788 -0.4619 0.2624 -0.6605 +45701TIP3 H147166 5.225 4.344 18.725 -0.4487 0.0197 -0.7165 +45701TIP3 H247167 5.278 4.249 18.830 -0.3977 0.3622 -0.4338 +45702TIP3 OH247168 3.028 10.292 3.831 0.7085 -0.3688 0.5491 +45702TIP3 H147169 2.979 10.340 3.898 1.0878 -1.2468 1.4933 +45702TIP3 H247170 2.960 10.257 3.773 0.3056 -0.3093 0.9715 +45703TIP3 OH247171 4.785 7.147 22.463 -0.0489 -0.5684 0.2042 +45703TIP3 H147172 4.863 7.091 22.463 1.3586 1.3106 -0.4162 +45703TIP3 H247173 4.736 7.119 22.386 1.6219 0.2881 -1.2291 +45704TIP3 OH247174 2.320 1.194 20.588 -0.0534 -0.4273 0.1254 +45704TIP3 H147175 2.309 1.109 20.631 0.0408 -0.3369 0.3310 +45704TIP3 H247176 2.415 1.208 20.588 -0.1460 1.6910 4.1367 +45705TIP3 OH247177 9.098 2.567 1.943 -0.3799 0.8141 -0.4069 +45705TIP3 H147178 9.094 2.659 1.969 1.4166 0.7714 0.1712 +45705TIP3 H247179 9.187 2.540 1.965 -0.5571 -0.7942 -1.5053 +45706TIP3 OH247180 6.627 4.819 1.492 0.5814 -0.1161 -0.0781 +45706TIP3 H147181 6.613 4.815 1.586 0.0985 1.0128 -0.0919 +45706TIP3 H247182 6.712 4.778 1.479 -0.6021 -2.9946 0.5093 +45707TIP3 OH247183 7.768 7.484 1.075 0.2418 -0.2618 0.3588 +45707TIP3 H147184 7.764 7.396 1.038 -0.4269 0.4040 -1.2165 +45707TIP3 H247185 7.814 7.472 1.158 1.7033 -1.8343 -0.6024 +45708TIP3 OH247186 9.377 9.332 2.687 -0.4429 0.2272 0.5599 +45708TIP3 H147187 9.354 9.412 2.641 -1.4783 -0.5523 -0.3456 +45708TIP3 H247188 9.386 9.358 2.778 -0.5734 1.3916 0.2583 +45709TIP3 OH247189 1.485 9.704 19.791 -0.3626 0.5324 0.5979 +45709TIP3 H147190 1.480 9.799 19.777 0.5008 0.5973 0.7054 +45709TIP3 H247191 1.418 9.687 19.858 0.6004 1.3263 1.8062 +45710TIP3 OH247192 7.694 3.412 1.730 0.5169 0.7922 -0.0104 +45710TIP3 H147193 7.708 3.411 1.635 -1.2030 0.2837 -0.2932 +45710TIP3 H247194 7.662 3.324 1.751 -2.7836 1.9448 0.3779 +45711TIP3 OH247195 1.108 1.041 3.030 -0.5251 0.3365 -0.3384 +45711TIP3 H147196 1.134 0.955 2.994 -0.1693 0.6504 -0.8510 +45711TIP3 H247197 1.189 1.076 3.067 -1.1717 -0.6003 2.1178 +45712TIP3 OH247198 0.245 0.931 3.391 0.2532 0.7269 -0.1427 +45712TIP3 H147199 0.219 1.010 3.343 -0.8763 1.9583 2.3009 +45712TIP3 H247200 0.302 0.963 3.460 0.4370 -0.7108 0.4054 +45713TIP3 OH247201 3.482 4.522 19.893 -0.2065 0.2628 0.3331 +45713TIP3 H147202 3.553 4.540 19.830 0.4434 -0.8794 0.7173 +45713TIP3 H247203 3.474 4.427 19.894 -2.0937 0.3929 -0.0394 +45714TIP3 OH247204 8.699 5.346 19.989 0.2062 1.0171 0.1759 +45714TIP3 H147205 8.728 5.377 19.904 -0.8529 1.5105 -0.0279 +45714TIP3 H247206 8.774 5.358 20.047 1.6707 -1.2615 -1.0937 +45715TIP3 OH247207 3.919 11.390 2.907 -0.6255 -0.0575 0.0868 +45715TIP3 H147208 3.972 11.459 2.947 -3.1093 0.2519 3.2063 +45715TIP3 H247209 3.917 11.321 2.973 -1.6111 -1.3660 -1.2574 +45716TIP3 OH247210 3.082 7.956 3.319 -1.1336 0.5455 0.1907 +45716TIP3 H147211 3.067 7.946 3.225 -1.3520 -0.9728 0.3686 +45716TIP3 H247212 3.159 8.013 3.325 -1.9648 1.8578 -0.8557 +45717TIP3 OH247213 6.238 5.259 19.071 0.2332 0.7597 0.3682 +45717TIP3 H147214 6.199 5.221 19.150 -1.1833 0.5196 -0.4201 +45717TIP3 H247215 6.248 5.352 19.091 0.2426 0.6334 0.9659 +45718TIP3 OH247216 9.132 5.510 0.176 -0.1239 -0.6967 -0.0817 +45718TIP3 H147217 9.056 5.491 0.231 0.7324 1.3378 2.0125 +45718TIP3 H247218 9.129 5.605 0.163 3.3774 -0.0333 2.4406 +45719TIP3 OH247219 10.723 8.241 1.957 0.7067 -0.0392 -0.4453 +45719TIP3 H147220 10.778 8.270 2.030 2.1152 0.1134 -1.5226 +45719TIP3 H247221 10.697 8.322 1.912 -1.0770 -0.0492 0.4763 +45720TIP3 OH247222 10.294 3.126 1.282 -0.4219 0.9454 0.4637 +45720TIP3 H147223 10.346 3.069 1.338 1.6761 0.1763 -2.0330 +45720TIP3 H247224 10.214 3.076 1.266 -0.0365 0.1528 0.9328 +45721TIP3 OH247225 7.824 3.992 1.649 -0.0419 0.4421 0.4875 +45721TIP3 H147226 7.747 3.987 1.592 -1.8346 0.6821 2.7421 +45721TIP3 H247227 7.845 4.085 1.652 -0.7791 0.5951 1.2215 +45722TIP3 OH247228 5.973 5.325 20.238 -0.6610 -0.3020 0.0092 +45722TIP3 H147229 5.917 5.356 20.309 0.4846 0.7379 0.4857 +45722TIP3 H247230 5.989 5.402 20.183 0.0458 -0.6527 -0.2910 +45723TIP3 OH247231 4.341 9.734 19.533 0.1938 0.2439 -0.0250 +45723TIP3 H147232 4.300 9.677 19.598 -0.3374 3.5107 2.8064 +45723TIP3 H247233 4.317 9.695 19.449 -2.3734 -2.1707 1.6240 +45724TIP3 OH247234 11.116 8.434 18.408 -0.2366 0.1548 -0.2733 +45724TIP3 H147235 11.084 8.411 18.321 -0.4218 1.8335 -0.6773 +45724TIP3 H247236 11.043 8.413 18.467 -0.6541 0.3755 -0.7055 +45725TIP3 OH247237 2.873 1.439 21.708 0.3058 0.6273 -0.0581 +45725TIP3 H147238 2.953 1.395 21.735 -0.5749 -0.5908 0.6702 +45725TIP3 H247239 2.881 1.447 21.613 0.7200 -0.6673 -0.1538 +45726TIP3 OH247240 3.965 10.016 1.704 -0.1758 -0.1691 -0.3121 +45726TIP3 H147241 3.887 10.006 1.650 -0.2935 -1.8998 0.1278 +45726TIP3 H247242 3.945 9.967 1.784 0.9769 0.1995 0.2148 +45727TIP3 OH247243 7.774 2.909 19.826 -0.5130 0.6081 -0.1274 +45727TIP3 H147244 7.735 2.951 19.902 1.0403 0.6017 0.7238 +45727TIP3 H247245 7.859 2.952 19.815 0.4082 -1.1193 -0.2542 +45728TIP3 OH247246 10.338 8.707 21.000 -0.1672 -0.2228 -0.7098 +45728TIP3 H147247 10.270 8.640 21.008 -1.4671 0.5560 -3.8070 +45728TIP3 H247248 10.290 8.789 21.003 1.0881 0.4981 0.3069 +45729TIP3 OH247249 1.122 3.700 20.579 -0.2328 -0.7312 0.3809 +45729TIP3 H147250 1.181 3.648 20.633 0.3283 -0.1519 0.3411 +45729TIP3 H247251 1.094 3.772 20.636 1.6855 0.8569 -0.5264 +45730TIP3 OH247252 8.221 6.110 20.756 0.0780 -0.0599 -0.0698 +45730TIP3 H147253 8.212 6.204 20.740 -0.8487 -0.0988 0.1920 +45730TIP3 H247254 8.134 6.074 20.744 0.1455 -0.6883 1.1165 +45731TIP3 OH247255 9.444 1.388 21.086 0.4278 -0.5114 0.2958 +45731TIP3 H147256 9.436 1.481 21.108 -0.5250 -0.6478 0.5406 +45731TIP3 H247257 9.532 1.380 21.049 0.0790 0.7231 -0.8608 +45732TIP3 OH247258 3.842 2.829 20.031 -0.3685 0.0443 -0.4494 +45732TIP3 H147259 3.797 2.745 20.032 0.0619 -0.2021 -0.8978 +45732TIP3 H247260 3.788 2.887 20.084 1.6709 -1.7026 4.0978 +45733TIP3 OH247261 0.232 7.884 3.225 0.0797 -0.1670 -0.0535 +45733TIP3 H147262 0.175 7.923 3.159 1.8376 0.1750 -1.4504 +45733TIP3 H247263 0.275 7.959 3.266 -0.2082 -0.4315 0.7480 +45734TIP3 OH247264 1.748 8.915 18.620 0.2559 0.5713 -0.1469 +45734TIP3 H147265 1.684 8.924 18.690 0.4552 0.6099 0.0284 +45734TIP3 H247266 1.821 8.868 18.659 0.4342 0.7329 -0.2847 +45735TIP3 OH247267 0.589 10.767 21.401 0.0525 -0.2133 -0.4177 +45735TIP3 H147268 0.543 10.704 21.346 0.3211 -0.0883 -0.7914 +45735TIP3 H247269 0.551 10.851 21.378 -1.4556 -0.3888 1.2502 +45736TIP3 OH247270 8.984 1.544 22.513 0.3228 0.3432 0.2616 +45736TIP3 H147271 9.042 1.498 22.453 -0.7960 -0.0703 -0.5453 +45736TIP3 H247272 8.957 1.478 22.577 -1.6565 -0.3614 -1.1690 +45737TIP3 OH247273 0.419 7.321 20.250 0.8510 0.6215 -0.7304 +45737TIP3 H147274 0.429 7.347 20.341 2.2176 2.0039 -1.2334 +45737TIP3 H247275 0.343 7.371 20.219 -2.0664 -2.5829 0.5062 +45738TIP3 OH247276 3.587 0.967 20.284 0.0956 -0.0900 -0.0630 +45738TIP3 H147277 3.522 1.006 20.342 0.3818 0.0667 0.1488 +45738TIP3 H247278 3.628 1.041 20.239 0.7155 -0.1359 0.4216 +45739TIP3 OH247279 2.702 9.313 19.891 0.0062 -0.2903 -0.3609 +45739TIP3 H147280 2.631 9.271 19.940 -1.2280 0.8431 -1.1224 +45739TIP3 H247281 2.738 9.377 19.953 0.8832 -1.3490 0.2732 +45740TIP3 OH247282 4.401 5.151 1.484 0.3206 0.3671 -0.5024 +45740TIP3 H147283 4.321 5.133 1.433 0.5078 0.5657 -0.8696 +45740TIP3 H247284 4.438 5.064 1.501 -1.9120 -0.1253 2.9129 +45741TIP3 OH247285 8.526 3.465 0.034 -0.2124 -0.1115 -0.1645 +45741TIP3 H147286 8.483 3.381 0.018 2.8660 -1.4197 -2.2750 +45741TIP3 H247287 8.516 3.513 -0.048 -1.5603 1.5205 0.8770 +45742TIP3 OH247288 6.149 6.569 20.077 0.0226 -0.2378 0.3521 +45742TIP3 H147289 6.073 6.529 20.035 -2.0234 0.8903 2.7428 +45742TIP3 H247290 6.164 6.517 20.155 1.1687 0.0794 0.3605 +45743TIP3 OH247291 10.931 8.963 3.359 -0.2449 0.0811 -0.0121 +45743TIP3 H147292 10.906 8.890 3.417 -1.9689 -0.1068 -0.9136 +45743TIP3 H247293 10.915 9.041 3.412 0.6545 -0.1510 0.6231 +45744TIP3 OH247294 10.517 9.034 1.722 -0.2873 0.5706 0.2497 +45744TIP3 H147295 10.514 9.033 1.817 0.5188 1.4102 0.2867 +45744TIP3 H247296 10.545 9.122 1.699 -1.6327 0.7565 -0.8081 +45745TIP3 OH247297 6.169 11.266 0.021 -0.2096 0.9029 0.4280 +45745TIP3 H147298 6.175 11.338 0.084 -2.4337 -0.2574 2.0865 +45745TIP3 H247299 6.145 11.190 0.073 1.1962 -0.9095 -1.4020 +45746TIP3 OH247300 7.955 4.791 22.224 0.3542 -0.0027 0.1979 +45746TIP3 H147301 7.885 4.826 22.169 -1.4765 -2.1579 0.9928 +45746TIP3 H247302 7.914 4.719 22.272 2.6536 -0.1401 2.1442 +45747TIP3 OH247303 6.708 11.243 1.137 -0.0261 0.0290 0.5759 +45747TIP3 H147304 6.702 11.253 1.232 0.2023 -0.1743 0.6136 +45747TIP3 H247305 6.793 11.280 1.114 -0.6287 1.2785 0.2801 +45748TIP3 OH247306 6.329 1.346 19.521 0.2690 0.0198 -0.0230 +45748TIP3 H147307 6.291 1.300 19.595 0.1028 1.3207 0.7328 +45748TIP3 H247308 6.295 1.435 19.527 -0.1775 0.0384 -1.9810 +45749TIP3 OH247309 1.649 7.680 19.680 0.0322 0.4253 0.1144 +45749TIP3 H147310 1.579 7.731 19.720 -1.0382 -0.1301 -0.9785 +45749TIP3 H247311 1.632 7.590 19.707 0.9401 0.4140 0.6806 +45750TIP3 OH247312 2.403 9.566 1.729 0.6405 0.0307 0.6904 +45750TIP3 H147313 2.322 9.596 1.769 0.3712 0.9318 -0.4937 +45750TIP3 H247314 2.448 9.646 1.701 2.4000 -0.3852 2.1549 +45751TIP3 OH247315 8.081 4.031 1.880 0.2438 0.4613 0.4418 +45751TIP3 H147316 8.019 4.087 1.833 -1.9324 -1.2143 1.1599 +45751TIP3 H247317 8.063 3.942 1.848 1.9828 -0.1495 1.0207 +45752TIP3 OH247318 5.505 10.083 1.334 0.3667 -0.0170 0.4250 +45752TIP3 H147319 5.535 10.082 1.425 -0.5587 -2.8164 0.7922 +45752TIP3 H247320 5.410 10.092 1.339 0.3993 0.9661 -0.3538 +45753TIP3 OH247321 11.273 1.364 1.522 0.2445 0.3129 -0.0096 +45753TIP3 H147322 11.350 1.415 1.497 -0.6137 2.0148 0.6441 +45753TIP3 H247323 11.219 1.425 1.572 -1.5870 -0.7862 -0.5412 +45754TIP3 OH247324 4.184 5.178 21.763 0.4425 0.4002 -0.6397 +45754TIP3 H147325 4.128 5.252 21.738 1.1162 0.2924 -2.6129 +45754TIP3 H247326 4.270 5.217 21.778 1.2638 -0.1044 -3.4561 +45755TIP3 OH247327 8.915 5.110 21.490 0.4056 0.1178 -0.1412 +45755TIP3 H147328 8.823 5.091 21.507 0.2236 0.9252 -0.1768 +45755TIP3 H247329 8.959 5.094 21.574 -0.0579 1.4244 0.3840 +45756TIP3 OH247330 1.676 6.198 0.969 0.0601 -0.1866 0.1004 +45756TIP3 H147331 1.668 6.170 0.878 -0.2049 1.0470 -0.2820 +45756TIP3 H247332 1.766 6.178 0.993 -0.6742 -3.3400 0.5938 +45757TIP3 OH247333 9.341 5.641 22.159 -0.0114 0.5726 0.1385 +45757TIP3 H147334 9.257 5.634 22.205 -1.1705 1.3684 -1.7664 +45757TIP3 H247335 9.390 5.706 22.210 -1.0735 1.0949 0.5353 +45758TIP3 OH247336 9.445 2.437 0.712 -0.3630 -0.0338 -0.1232 +45758TIP3 H147337 9.449 2.375 0.784 -0.0362 0.6705 0.4790 +45758TIP3 H247338 9.520 2.495 0.726 -0.2640 0.0798 -1.0639 +45759TIP3 OH247339 6.815 7.994 22.393 0.5944 0.4164 0.1880 +45759TIP3 H147340 6.804 7.899 22.388 1.1194 0.4199 -2.6076 +45759TIP3 H247341 6.867 8.017 22.316 -1.3214 3.2100 -0.4524 +45760TIP3 OH247342 5.440 0.206 3.076 0.3248 -0.0956 -0.2758 +45760TIP3 H147343 5.520 0.203 3.024 -1.3645 -1.1627 -3.0634 +45760TIP3 H247344 5.395 0.124 3.054 -2.2407 1.1767 -0.0812 +45761TIP3 OH247345 3.033 10.787 0.211 0.5788 -0.2768 -0.2287 +45761TIP3 H147346 3.064 10.721 0.149 -0.5960 0.0781 -1.2401 +45761TIP3 H247347 2.946 10.812 0.178 -0.0715 -0.0450 1.5445 +45762TIP3 OH247348 4.645 4.231 3.214 0.2420 -0.1808 0.3455 +45762TIP3 H147349 4.688 4.307 3.254 0.0178 -0.6567 1.5472 +45762TIP3 H247350 4.689 4.156 3.254 0.7501 -0.7090 -1.1405 +45763TIP3 OH247351 10.775 1.053 14.547 0.3454 -0.0810 -0.3293 +45763TIP3 H147352 10.808 0.972 14.585 -0.2421 0.0457 0.4811 +45763TIP3 H247353 10.704 1.024 14.489 -1.1025 -0.0680 1.3340 +45764TIP3 OH247354 10.142 4.957 0.141 -0.3030 0.2260 0.7886 +45764TIP3 H147355 10.069 4.894 0.139 -1.1167 1.1542 -0.9952 +45764TIP3 H247356 10.100 5.042 0.128 1.1053 0.7480 -0.6055 +45765TIP3 OH247357 7.917 1.963 19.616 0.3103 -0.7609 -0.1356 +45765TIP3 H147358 7.955 1.920 19.692 0.4740 0.7144 0.6741 +45765TIP3 H247359 7.870 2.038 19.652 1.1907 0.5399 -1.5508 +45766TIP3 OH247360 4.702 1.987 1.792 0.8179 -0.5773 -0.2239 +45766TIP3 H147361 4.761 1.964 1.864 0.1421 -0.4448 0.3793 +45766TIP3 H247362 4.614 1.981 1.829 0.4850 0.0426 -0.8752 +45767TIP3 OH247363 1.925 0.964 21.452 0.2220 -0.0964 0.5739 +45767TIP3 H147364 1.851 0.980 21.510 0.2190 0.4395 0.4252 +45767TIP3 H247365 1.993 0.927 21.509 -0.6075 -1.8661 0.4692 +45768TIP3 OH247366 11.486 6.864 21.595 -0.3517 -0.3433 -0.1501 +45768TIP3 H147367 11.462 6.796 21.658 0.6957 -0.9656 -0.3933 +45768TIP3 H247368 11.509 6.815 21.516 1.2080 0.2401 -0.0762 +45769TIP3 OH247369 3.984 6.780 12.601 0.2501 0.4574 0.1317 +45769TIP3 H147370 4.037 6.825 12.536 -0.0989 -0.3700 -0.7669 +45769TIP3 H247371 4.037 6.780 12.680 1.1630 0.5289 -0.4605 +45770TIP3 OH247372 5.291 6.546 1.287 -0.3497 -0.0656 -0.1653 +45770TIP3 H147373 5.299 6.457 1.252 -1.9717 0.2699 -1.4777 +45770TIP3 H247374 5.237 6.592 1.223 0.3290 1.8378 0.5754 +45771TIP3 OH247375 8.593 8.082 0.946 0.6637 0.2601 -0.6020 +45771TIP3 H147376 8.546 8.007 0.910 1.4934 -0.3618 -0.4251 +45771TIP3 H247377 8.529 8.153 0.946 0.0620 -0.2718 -1.3886 +45772TIP3 OH247378 1.382 11.068 0.302 0.3498 -0.0365 -0.6322 +45772TIP3 H147379 1.313 11.135 0.302 0.4682 0.1227 -2.0088 +45772TIP3 H247380 1.460 11.114 0.332 0.7544 0.8575 -2.8738 +45773TIP3 OH247381 9.732 2.561 21.991 0.0793 0.0917 -0.0301 +45773TIP3 H147382 9.645 2.599 21.996 -0.4445 -0.9078 -1.1430 +45773TIP3 H247383 9.746 2.544 21.897 1.2719 -0.1824 0.1790 +45774TIP3 OH247384 4.070 9.917 21.684 0.3328 0.3327 -0.3042 +45774TIP3 H147385 4.089 10.009 21.664 -1.9515 0.8882 -0.1479 +45774TIP3 H247386 4.046 9.879 21.600 -0.6327 0.3928 -0.0616 +45775TIP3 OH247387 10.516 9.517 3.537 -0.0931 -0.6165 -0.0239 +45775TIP3 H147388 10.535 9.430 3.501 -0.9704 -1.0751 0.5973 +45775TIP3 H247389 10.480 9.500 3.624 -0.2926 0.3700 0.0976 +45776TIP3 OH247390 7.464 2.613 2.930 -0.0658 0.3085 0.2393 +45776TIP3 H147391 7.407 2.537 2.920 0.7381 -0.3367 0.4063 +45776TIP3 H247392 7.509 2.620 2.846 -1.3263 1.6099 -0.3475 +45777TIP3 OH247393 6.996 6.258 21.033 -0.2565 0.2953 -0.1756 +45777TIP3 H147394 7.053 6.285 20.961 -2.2269 -0.0402 -1.9605 +45777TIP3 H247395 7.029 6.172 21.058 0.8158 0.6636 -0.2714 +45778TIP3 OH247396 1.386 8.521 2.853 0.6179 0.7598 -0.5468 +45778TIP3 H147397 1.466 8.509 2.801 1.0706 0.5164 0.1933 +45778TIP3 H247398 1.404 8.477 2.936 -0.7228 -0.3025 -0.7880 +45779TIP3 OH247399 9.111 2.952 7.492 -0.7324 -0.1079 1.0952 +45779TIP3 H147400 9.106 2.857 7.484 2.6412 -0.5733 2.8080 +45779TIP3 H247401 9.023 2.982 7.471 -1.7533 -3.5189 -0.1886 +45780TIP3 OH247402 6.637 6.494 1.950 0.0688 0.1082 0.1935 +45780TIP3 H147403 6.730 6.472 1.955 0.4533 0.8807 -2.0947 +45780TIP3 H247404 6.603 6.436 1.882 -0.5503 1.4442 -0.6777 +45781TIP3 OH247405 2.418 7.517 3.596 0.3697 0.3845 0.2662 +45781TIP3 H147406 2.412 7.612 3.611 0.9629 0.6648 -1.1046 +45781TIP3 H247407 2.369 7.503 3.515 0.5482 -0.4409 0.2923 +45782TIP3 OH247408 6.479 8.561 22.276 0.0318 0.0563 -0.6425 +45782TIP3 H147409 6.555 8.616 22.256 0.0185 0.1684 -0.3806 +45782TIP3 H247410 6.414 8.587 22.211 0.0293 0.3458 -0.5279 +45783TIP3 OH247411 2.781 8.338 2.533 0.1398 0.2306 0.5833 +45783TIP3 H147412 2.793 8.282 2.610 0.3137 -0.4676 0.0614 +45783TIP3 H247413 2.867 8.378 2.520 -0.0053 0.6907 1.0039 +45784TIP3 OH247414 11.322 3.311 20.188 -0.1566 -0.3228 -0.3338 +45784TIP3 H147415 11.236 3.305 20.146 0.6283 -1.2476 -1.9435 +45784TIP3 H247416 11.377 3.357 20.125 0.3849 0.8810 0.9663 +45785TIP3 OH247417 0.815 1.379 22.226 0.6437 -0.7057 0.0140 +45785TIP3 H147418 0.767 1.363 22.144 2.0073 0.6935 -1.1383 +45785TIP3 H247419 0.748 1.405 22.289 -0.2807 -0.1011 -1.1705 +45786TIP3 OH247420 6.520 8.898 22.359 0.1646 0.2030 -0.4292 +45786TIP3 H147421 6.583 8.854 22.301 -0.6999 -1.8980 0.1479 +45786TIP3 H247422 6.436 8.859 22.337 -0.6335 1.4601 0.2721 +45787TIP3 OH247423 2.680 11.195 1.363 -0.0514 0.0075 0.9600 +45787TIP3 H147424 2.775 11.203 1.355 0.2151 -1.9815 1.5062 +45787TIP3 H247425 2.651 11.167 1.276 0.0521 -0.6847 1.1421 +45788TIP3 OH247426 0.897 4.843 1.007 -0.5029 0.0849 0.3665 +45788TIP3 H147427 0.942 4.800 1.079 0.3767 -1.5650 -1.1031 +45788TIP3 H247428 0.966 4.867 0.945 -1.1674 2.0192 0.2985 +45789TIP3 OH247429 5.032 10.260 0.641 0.6078 -0.1521 -0.4482 +45789TIP3 H147430 4.996 10.348 0.654 -0.1481 -0.5579 0.2621 +45789TIP3 H247431 5.106 10.274 0.582 0.1729 0.8920 -0.7813 +45790TIP3 OH247432 1.209 11.115 0.592 0.2625 -0.1470 -0.3457 +45790TIP3 H147433 1.284 11.146 0.642 0.2963 -0.0062 -0.4804 +45790TIP3 H247434 1.189 11.188 0.532 -1.0004 0.5118 0.8114 +45791TIP3 OH247435 7.285 2.276 21.862 -0.2420 -0.3196 0.1225 +45791TIP3 H147436 7.352 2.277 21.930 -2.1419 -0.1352 2.0856 +45791TIP3 H247437 7.231 2.353 21.880 0.0007 0.5718 -2.5037 +45792TIP3 OH247438 2.451 8.696 19.233 0.3784 -0.1400 -0.0417 +45792TIP3 H147439 2.523 8.701 19.297 0.4691 1.9408 -0.2457 +45792TIP3 H247440 2.445 8.785 19.197 -2.2398 -0.2890 -0.1115 +45793TIP3 OH247441 10.699 0.228 3.458 -0.2487 -0.1603 0.5159 +45793TIP3 H147442 10.728 0.313 3.491 -0.8711 0.0084 0.6496 +45793TIP3 H247443 10.694 0.172 3.535 0.1225 -0.3063 0.4335 +45794TIP3 OH247444 6.219 7.104 2.975 0.1155 -0.6093 -0.1271 +45794TIP3 H147445 6.138 7.106 3.027 0.8318 1.6844 0.9956 +45794TIP3 H247446 6.204 7.167 2.905 0.4788 -1.0938 -0.6464 +45795TIP3 OH247447 0.412 6.322 20.572 0.5483 -0.1494 0.7040 +45795TIP3 H147448 0.361 6.252 20.532 0.9764 1.1880 -2.4652 +45795TIP3 H247449 0.350 6.368 20.628 -1.3300 0.3767 -1.6696 +45796TIP3 OH247450 1.904 7.105 1.764 0.9002 0.3268 -0.1824 +45796TIP3 H147451 1.935 7.094 1.854 1.2270 1.3599 -0.1617 +45796TIP3 H247452 1.833 7.041 1.756 1.5050 -0.4530 0.5007 +45797TIP3 OH247453 11.548 1.539 19.644 -0.0803 0.3579 0.1829 +45797TIP3 H147454 11.564 1.633 19.633 0.1435 0.5059 1.6003 +45797TIP3 H247455 11.561 1.502 19.556 0.3472 1.5693 -0.2871 +45798TIP3 OH247456 9.917 7.161 21.002 -0.6221 -0.3126 -0.9852 +45798TIP3 H147457 9.910 7.108 20.922 -0.2055 0.7168 -1.7226 +45798TIP3 H247458 9.832 7.152 21.045 -0.9031 -0.7516 -1.6283 +45799TIP3 OH247459 3.423 10.868 0.762 0.2150 -0.0424 -0.2091 +45799TIP3 H147460 3.462 10.869 0.675 -2.1818 4.5771 -1.5474 +45799TIP3 H247461 3.470 10.935 0.810 0.9803 -1.9980 1.9715 +45800TIP3 OH247462 5.199 1.568 1.403 -0.6373 0.0456 0.3786 +45800TIP3 H147463 5.154 1.571 1.488 -1.9310 0.5095 -0.3003 +45800TIP3 H247464 5.166 1.488 1.362 -1.4011 0.7577 -0.4174 +45801TIP3 OH247465 10.759 5.390 20.249 -0.8783 -0.0505 -0.0759 +45801TIP3 H147466 10.758 5.426 20.338 -0.3543 2.0658 -0.8642 +45801TIP3 H247467 10.852 5.380 20.228 -0.9112 1.3464 -1.0461 +45802TIP3 OH247468 6.703 10.993 20.215 0.1559 -0.4010 0.6893 +45802TIP3 H147469 6.613 10.962 20.210 -0.0417 0.3457 -1.5663 +45802TIP3 H247470 6.696 11.088 20.206 1.1332 -0.2455 1.3737 +45803TIP3 OH247471 3.419 2.437 20.293 -0.4112 -0.3858 0.5865 +45803TIP3 H147472 3.422 2.533 20.296 -0.5783 -0.3150 -0.8218 +45803TIP3 H247473 3.336 2.417 20.252 -0.4392 -1.1553 0.9985 +45804TIP3 OH247474 11.031 1.385 20.982 -0.3864 -0.0722 -0.1367 +45804TIP3 H147475 11.046 1.421 20.895 0.6977 2.3204 0.9395 +45804TIP3 H247476 11.117 1.385 21.023 -1.1811 0.8679 1.6363 +45805TIP3 OH247477 4.049 7.037 0.680 -0.0006 -0.1735 0.0349 +45805TIP3 H147478 3.962 7.011 0.650 0.4322 1.5207 -3.0307 +45805TIP3 H247479 4.057 7.129 0.656 2.8774 -0.4518 -0.4451 +45806TIP3 OH247480 9.178 9.319 0.259 0.0690 -0.0060 -0.0914 +45806TIP3 H147481 9.163 9.314 0.165 -1.8216 0.4498 0.1494 +45806TIP3 H247482 9.154 9.232 0.292 -1.0869 0.4061 0.1785 +45807TIP3 OH247483 5.369 0.603 0.968 -0.5312 0.1920 -0.1423 +45807TIP3 H147484 5.360 0.654 1.048 -1.2826 -1.5615 0.9546 +45807TIP3 H247485 5.459 0.569 0.972 -0.6970 -0.2215 0.1849 +45808TIP3 OH247486 6.841 9.941 1.713 0.6350 -0.5246 0.1070 +45808TIP3 H147487 6.867 9.851 1.730 0.7459 -0.9802 -2.1307 +45808TIP3 H247488 6.923 9.987 1.694 0.7270 0.4131 2.3858 +45809TIP3 OH247489 9.170 9.983 3.013 0.4210 -0.0944 0.0701 +45809TIP3 H147490 9.144 9.948 3.098 -2.7663 -0.3795 -0.9014 +45809TIP3 H247491 9.226 10.058 3.034 -1.2140 0.5722 2.5003 +45810TIP3 OH247492 5.484 6.909 3.457 0.2343 0.1442 0.0823 +45810TIP3 H147493 5.524 6.826 3.430 -0.8390 -0.1219 -0.7927 +45810TIP3 H247494 5.540 6.976 3.418 1.3719 -0.1360 1.1778 +45811TIP3 OH247495 10.957 3.863 19.347 -0.0067 0.7262 -0.3696 +45811TIP3 H147496 10.963 3.945 19.397 1.8469 1.0403 -1.0527 +45811TIP3 H247497 11.020 3.873 19.276 -1.5899 -0.2790 -1.9943 +45812TIP3 OH247498 6.701 10.968 2.010 -0.4560 0.5962 0.4452 +45812TIP3 H147499 6.652 10.918 1.944 1.1439 0.6822 -0.8648 +45812TIP3 H247500 6.637 10.986 2.079 -1.5837 -1.5765 0.0576 +45813TIP3 OH247501 11.171 6.516 21.355 -0.3545 -0.2214 0.5169 +45813TIP3 H147502 11.255 6.472 21.348 -0.3393 -0.1830 0.4504 +45813TIP3 H247503 11.109 6.447 21.379 -0.3196 -0.2659 0.4815 +45814TIP3 OH247504 10.880 8.545 20.261 -0.1335 0.4390 0.3835 +45814TIP3 H147505 10.949 8.502 20.312 1.2589 -0.2387 -1.9448 +45814TIP3 H247506 10.912 8.545 20.171 -1.5706 3.4013 -0.2608 +45815TIP3 OH247507 7.155 10.318 19.104 -1.1783 -0.3505 0.1417 +45815TIP3 H147508 7.107 10.249 19.149 -0.8191 -0.0378 1.0188 +45815TIP3 H247509 7.158 10.289 19.012 -0.8043 -1.6410 0.5309 +45816TIP3 OH247510 3.440 5.390 21.007 0.3470 0.2588 0.0009 +45816TIP3 H147511 3.522 5.423 20.972 -0.7493 2.5311 -0.6352 +45816TIP3 H247512 3.379 5.463 20.999 -1.4345 -0.9314 1.5822 +45817TIP3 OH247513 8.589 5.194 19.197 -0.0658 -0.8861 -0.5458 +45817TIP3 H147514 8.526 5.207 19.268 -1.3510 -0.1951 -1.7770 +45817TIP3 H247515 8.582 5.101 19.176 -0.0633 -0.9815 -0.1434 +45818TIP3 OH247516 11.589 5.922 0.218 -0.0717 -0.2082 0.2897 +45818TIP3 H147517 11.516 5.861 0.231 0.2283 -0.2447 2.0844 +45818TIP3 H247518 11.583 5.983 0.292 1.3439 0.1625 0.1353 +45819TIP3 OH247519 8.176 4.035 21.004 -0.2209 -0.3169 0.2831 +45819TIP3 H147520 8.173 4.057 21.098 1.5668 -0.2462 0.3540 +45819TIP3 H247521 8.089 4.000 20.985 -1.1424 1.0974 1.6111 +45820TIP3 OH247522 7.664 4.249 21.478 0.1658 -0.0978 0.0884 +45820TIP3 H147523 7.701 4.336 21.464 -0.9930 0.1151 -2.0456 +45820TIP3 H247524 7.584 4.266 21.528 1.5428 -0.3298 2.5475 +45821TIP3 OH247525 8.344 3.243 21.882 -0.1373 0.1073 0.1483 +45821TIP3 H147526 8.266 3.197 21.911 0.9059 -1.4985 0.5235 +45821TIP3 H247527 8.376 3.193 21.807 1.0647 0.1424 0.6118 +45822TIP3 OH247528 0.553 0.069 22.109 -0.2994 0.7055 -0.1465 +45822TIP3 H147529 0.498 0.011 22.163 -1.3761 1.2619 -0.6126 +45822TIP3 H247530 0.577 0.140 22.168 -0.1483 0.5027 0.0390 +45823TIP3 OH247531 11.354 8.921 1.995 -0.2107 -0.0823 0.2940 +45823TIP3 H147532 11.352 8.932 2.090 1.3773 0.7271 0.2707 +45823TIP3 H247533 11.400 8.838 1.981 -0.2320 -0.0833 0.2260 +45824TIP3 OH247534 10.287 4.706 22.401 0.8635 0.3934 0.4159 +45824TIP3 H147535 10.309 4.720 22.309 -0.0771 -1.7676 -0.2223 +45824TIP3 H247536 10.364 4.662 22.437 0.9682 0.6208 0.4670 +45825TIP3 OH247537 6.046 10.197 1.985 0.1735 0.1951 -0.5492 +45825TIP3 H147538 6.069 10.116 1.940 1.2387 0.5476 -0.6658 +45825TIP3 H247539 6.035 10.261 1.915 0.8322 0.5051 -0.3732 +45826TIP3 OH247540 5.254 3.686 2.741 -0.2944 0.0206 -0.4202 +45826TIP3 H147541 5.165 3.655 2.723 -0.6384 1.5216 -1.4890 +45826TIP3 H247542 5.311 3.621 2.699 -1.0098 1.2547 -3.6088 +45827TIP3 OH247543 7.449 0.532 2.964 0.0383 -0.3075 -0.2119 +45827TIP3 H147544 7.400 0.466 2.916 -1.2248 1.1126 -0.9412 +45827TIP3 H247545 7.389 0.561 3.033 0.7991 -0.3021 0.4737 +45828TIP3 OH247546 4.931 2.553 20.476 0.5505 -0.6868 0.0147 +45828TIP3 H147547 4.884 2.523 20.554 1.2305 -1.5490 0.1152 +45828TIP3 H247548 4.976 2.632 20.504 -1.1018 0.3592 -0.1892 +45829TIP3 OH247549 10.100 6.630 2.612 0.2447 -0.4177 -0.4948 +45829TIP3 H147550 10.154 6.571 2.664 1.1203 0.3713 -0.4966 +45829TIP3 H247551 10.065 6.575 2.542 -0.5777 -1.3894 0.6285 +45830TIP3 OH247552 9.047 3.622 0.397 0.3661 -0.2270 0.4213 +45830TIP3 H147553 8.963 3.618 0.443 0.6914 0.3774 1.0813 +45830TIP3 H247554 9.041 3.700 0.343 -0.0795 -1.0282 -0.7105 +45831TIP3 OH247555 10.256 0.270 22.342 -0.3275 0.3267 -0.7538 +45831TIP3 H147556 10.208 0.188 22.332 0.0804 0.0186 -0.2649 +45831TIP3 H247557 10.203 0.322 22.401 0.2962 -0.3212 0.4156 +45832TIP3 OH247558 5.951 10.526 19.115 -0.0622 -0.4988 0.1157 +45832TIP3 H147559 5.869 10.503 19.158 -0.7500 0.7126 -0.5009 +45832TIP3 H247560 5.943 10.492 19.026 0.0770 -0.3315 0.0382 +45833TIP3 OH247561 5.913 3.519 22.164 0.1783 0.4322 -0.0646 +45833TIP3 H147562 5.988 3.541 22.110 -0.7052 -0.5099 -1.7335 +45833TIP3 H247563 5.948 3.462 22.232 1.0513 0.4088 -0.5250 +45834TIP3 OH247564 2.336 2.934 0.141 0.2601 -0.2402 0.0567 +45834TIP3 H147565 2.308 3.023 0.120 0.5294 -0.2389 -0.2907 +45834TIP3 H247566 2.365 2.939 0.233 -1.3870 -0.3634 0.6165 +45835TIP3 OH247567 0.107 4.753 20.385 -0.1024 -0.1288 -0.5401 +45835TIP3 H147568 0.106 4.729 20.478 -0.8145 0.5383 -0.3628 +45835TIP3 H247569 0.023 4.721 20.352 -0.9995 1.9002 -0.3412 +45836TIP3 OH247570 0.458 10.014 20.637 -0.5219 0.4015 0.1528 +45836TIP3 H147571 0.505 10.096 20.656 -1.2481 0.7380 0.5347 +45836TIP3 H247572 0.370 10.028 20.672 -0.3376 -0.9576 1.2461 +45837TIP3 OH247573 1.558 11.334 3.306 -0.9295 -0.5829 0.2653 +45837TIP3 H147574 1.491 11.402 3.310 -0.5288 -0.1519 -0.2910 +45837TIP3 H247575 1.597 11.333 3.394 -0.5031 0.3428 0.0894 +45838TIP3 OH247576 7.136 1.824 2.840 0.0952 -0.3446 0.3512 +45838TIP3 H147577 7.135 1.728 2.833 -0.0333 -0.4278 1.3259 +45838TIP3 H247578 7.071 1.843 2.907 -2.6767 0.7089 -2.4237 +45839TIP3 OH247579 6.536 9.624 0.203 -0.0959 0.2022 0.6653 +45839TIP3 H147580 6.500 9.536 0.214 -2.4649 1.0201 -0.0580 +45839TIP3 H247581 6.491 9.676 0.269 1.2408 0.9071 1.0415 +45840TIP3 OH247582 7.852 2.018 20.465 -0.2984 -0.0139 0.0312 +45840TIP3 H147583 7.868 1.990 20.555 0.4974 0.2144 -0.0261 +45840TIP3 H247584 7.894 1.951 20.410 0.3174 0.4956 -0.1333 +45841TIP3 OH247585 2.929 1.382 20.323 -0.2046 0.2085 -0.5876 +45841TIP3 H147586 2.843 1.419 20.303 -1.2619 -0.6416 1.9331 +45841TIP3 H247587 2.910 1.295 20.358 1.6424 0.1156 0.2972 +45842TIP3 OH247588 7.086 4.709 0.879 0.0401 0.1372 0.7983 +45842TIP3 H147589 7.177 4.730 0.898 -0.3945 1.0711 1.9981 +45842TIP3 H247590 7.066 4.760 0.801 1.0856 -1.6465 -0.7121 +45843TIP3 OH247591 10.968 3.416 0.629 -0.3369 -0.0645 -0.2185 +45843TIP3 H147592 11.058 3.395 0.653 -0.3894 0.2212 0.2334 +45843TIP3 H247593 10.976 3.458 0.543 -0.0222 0.1317 -0.0949 +45844TIP3 OH247594 2.155 0.127 21.429 -0.3442 -0.3153 0.3498 +45844TIP3 H147595 2.098 0.200 21.405 -0.1923 0.3229 1.8411 +45844TIP3 H247596 2.110 0.085 21.503 0.9061 -0.0187 1.3082 +45845TIP3 OH247597 10.832 10.084 22.014 0.5215 0.0680 0.2901 +45845TIP3 H147598 10.810 10.010 21.958 -0.2375 -0.7224 1.5915 +45845TIP3 H247599 10.806 10.057 22.102 3.0147 0.6581 1.3166 +45846TIP3 OH247600 9.608 8.647 19.304 0.3215 0.4401 -0.8622 +45846TIP3 H147601 9.664 8.673 19.377 1.7963 0.5971 -1.9998 +45846TIP3 H247602 9.640 8.699 19.230 0.1690 -1.1216 -2.0771 +45847TIP3 OH247603 2.388 6.997 1.375 0.3520 0.1698 -0.5106 +45847TIP3 H147604 2.357 6.911 1.345 1.0739 0.1931 -1.3315 +45847TIP3 H247605 2.425 6.980 1.462 1.9501 -0.6696 -1.3177 +45848TIP3 OH247606 8.037 5.552 3.079 0.0477 0.1653 -0.0098 +45848TIP3 H147607 8.071 5.627 3.030 1.0356 -0.9940 -1.1702 +45848TIP3 H247608 8.086 5.553 3.162 -0.4312 1.1697 0.2733 +45849TIP3 OH247609 3.301 9.096 22.477 -0.3833 -0.3021 0.3933 +45849TIP3 H147610 3.268 9.171 22.526 -0.5647 0.2793 -0.5944 +45849TIP3 H247611 3.294 9.122 22.385 -0.2327 -1.4406 0.0418 +45850TIP3 OH247612 0.108 3.141 20.460 0.2176 -0.0780 0.6056 +45850TIP3 H147613 0.186 3.175 20.505 1.4710 -1.4685 -0.3757 +45850TIP3 H247614 0.087 3.060 20.507 -0.1070 -0.1428 0.3524 +45851TIP3 OH247615 9.029 2.567 21.897 -0.1017 0.2054 -0.0781 +45851TIP3 H147616 9.070 2.574 21.983 0.4424 -0.3482 -0.2873 +45851TIP3 H247617 8.943 2.529 21.915 -0.3369 0.8858 0.3022 +45852TIP3 OH247618 9.722 6.925 3.183 -0.5272 0.2805 -0.0145 +45852TIP3 H147619 9.686 6.890 3.101 -0.3265 -0.5534 0.2376 +45852TIP3 H247620 9.784 6.992 3.155 0.8666 -1.1830 -0.6738 +45853TIP3 OH247621 0.881 10.409 2.943 0.3925 0.4554 0.1919 +45853TIP3 H147622 0.928 10.365 3.014 0.8158 1.3667 0.4877 +45853TIP3 H247623 0.865 10.497 2.976 2.2150 1.5022 -1.4960 +45854TIP3 OH247624 8.256 4.614 21.835 0.3258 -0.8827 -0.0848 +45854TIP3 H147625 8.242 4.615 21.930 -1.0712 -1.0982 -0.2596 +45854TIP3 H247626 8.182 4.664 21.799 0.1601 -1.8156 -1.1075 +45855TIP3 OH247627 4.776 5.459 21.023 0.0267 -0.0089 0.3622 +45855TIP3 H147628 4.720 5.425 20.954 2.4395 0.2487 -1.8734 +45855TIP3 H247629 4.824 5.383 21.056 2.5272 0.4397 -1.8836 +45856TIP3 OH247630 4.343 2.240 4.082 -0.4305 -0.2492 0.0955 +45856TIP3 H147631 4.376 2.189 4.008 -0.9477 0.2239 -0.4808 +45856TIP3 H247632 4.249 2.249 4.065 -0.6210 -0.4418 1.0052 +45857TIP3 OH247633 9.538 8.377 20.990 0.2365 0.3398 -0.1894 +45857TIP3 H147634 9.546 8.433 20.913 1.7800 0.8154 0.2614 +45857TIP3 H247635 9.519 8.438 21.062 -2.2697 -0.2147 -0.3207 +45858TIP3 OH247636 1.310 2.395 22.326 -0.5949 0.4291 0.2674 +45858TIP3 H147637 1.367 2.320 22.312 -2.2661 -0.9183 0.3688 +45858TIP3 H247638 1.325 2.421 22.417 1.0988 1.2338 -0.2016 +45859TIP3 OH247639 0.941 1.599 19.744 -0.6376 0.0275 0.2346 +45859TIP3 H147640 0.847 1.608 19.758 -0.8177 0.2977 -1.0547 +45859TIP3 H247641 0.955 1.629 19.654 0.5425 -0.8804 0.0914 +45860TIP3 OH247642 11.446 6.397 20.028 0.2624 0.3406 0.0778 +45860TIP3 H147643 11.522 6.455 20.032 0.4196 0.2663 -1.2971 +45860TIP3 H247644 11.405 6.417 19.944 -0.6318 -0.3748 0.3285 +45861TIP3 OH247645 7.436 2.424 20.683 0.0373 0.0670 0.5673 +45861TIP3 H147646 7.349 2.462 20.687 1.1182 2.6076 1.8647 +45861TIP3 H247647 7.453 2.394 20.772 0.6656 0.0178 0.4329 +45862TIP3 OH247648 8.996 2.245 22.261 -0.3210 0.1707 0.0806 +45862TIP3 H147649 9.020 2.332 22.292 0.0480 0.7517 -1.6868 +45862TIP3 H247650 9.070 2.189 22.286 1.0758 1.1006 -1.7145 +45863TIP3 OH247651 4.382 3.297 3.117 -0.1165 -0.5509 -0.7679 +45863TIP3 H147652 4.333 3.375 3.093 -0.2038 -0.0709 0.8318 +45863TIP3 H247653 4.330 3.224 3.084 -0.8093 0.0264 -0.9699 +45864TIP3 OH247654 0.657 10.815 3.206 -0.1467 -0.1609 -0.3684 +45864TIP3 H147655 0.569 10.798 3.241 0.0653 0.4665 0.4900 +45864TIP3 H247656 0.689 10.889 3.257 -0.0414 1.1834 -2.2835 +45865TIP3 OH247657 9.338 5.799 19.431 -0.0286 -0.1110 0.2823 +45865TIP3 H147658 9.253 5.789 19.475 0.7902 -2.4072 1.4844 +45865TIP3 H247659 9.389 5.854 19.490 -0.3695 0.5353 -0.0140 +45866TIP3 OH247660 10.921 10.484 0.164 0.5843 0.4138 -0.0686 +45866TIP3 H147661 10.908 10.395 0.197 -0.8001 0.9308 0.8462 +45866TIP3 H247662 10.944 10.535 0.242 -0.9069 1.2935 -0.1731 +45867TIP3 OH247663 4.920 10.216 2.939 0.4103 0.0565 -0.6706 +45867TIP3 H147664 4.858 10.273 2.894 -0.9075 -0.9887 -0.2807 +45867TIP3 H247665 4.936 10.145 2.877 0.7213 0.0025 -0.5281 +45868TIP3 OH247666 2.045 7.315 22.243 0.3744 -0.1867 0.5031 +45868TIP3 H147667 1.966 7.313 22.189 -1.0634 1.9243 2.3769 +45868TIP3 H247668 2.024 7.260 22.319 0.1854 1.3718 1.6124 +45869TIP3 OH247669 1.140 8.425 22.105 -0.0082 -0.0587 -0.1444 +45869TIP3 H147670 1.188 8.359 22.056 0.4252 0.1334 0.0201 +45869TIP3 H247671 1.069 8.377 22.147 -0.8238 -0.1146 -1.5242 +45870TIP3 OH247672 8.612 6.969 2.763 -0.0528 -0.5453 0.2665 +45870TIP3 H147673 8.698 6.934 2.736 -0.8454 -2.5853 0.1722 +45870TIP3 H247674 8.633 7.047 2.814 1.9408 -1.6066 1.2054 +45871TIP3 OH247675 4.502 11.347 21.511 -0.0852 -0.0544 -0.4679 +45871TIP3 H147676 4.504 11.369 21.418 0.0170 -0.2108 -0.5026 +45871TIP3 H247677 4.417 11.379 21.542 0.0486 0.3545 -0.5237 +45872TIP3 OH247678 7.930 4.049 3.674 -0.9263 0.0032 0.3647 +45872TIP3 H147679 7.996 4.112 3.644 -0.9329 -0.1304 0.0646 +45872TIP3 H247680 7.866 4.103 3.721 -0.8487 0.1976 0.2501 +45873TIP3 OH247681 10.071 9.698 0.346 0.1532 -0.7065 -0.0387 +45873TIP3 H147682 10.081 9.782 0.302 0.3129 -0.5473 0.2951 +45873TIP3 H247683 10.079 9.632 0.276 -1.4045 -0.4177 -0.5433 +45874TIP3 OH247684 8.692 10.685 21.052 -0.0585 0.2219 -0.6387 +45874TIP3 H147685 8.699 10.605 21.103 0.5429 0.2897 -0.6172 +45874TIP3 H247686 8.741 10.667 20.972 1.2780 1.0453 -0.0350 +45875TIP3 OH247687 3.598 2.112 1.725 -0.0064 -0.2110 -0.1477 +45875TIP3 H147688 3.525 2.074 1.675 1.0737 0.0841 -2.0417 +45875TIP3 H247689 3.676 2.092 1.673 1.0392 1.2087 0.7977 +45876TIP3 OH247690 11.383 2.084 19.438 -0.6377 -0.2533 0.4168 +45876TIP3 H147691 11.315 2.022 19.466 -0.5977 0.3004 1.7959 +45876TIP3 H247692 11.436 2.034 19.375 -0.9851 -1.4101 1.0138 +45877TIP3 OH247693 7.691 10.029 21.659 -0.2954 0.2550 0.5176 +45877TIP3 H147694 7.606 10.043 21.700 -0.5136 -2.3786 1.1080 +45877TIP3 H247695 7.754 10.044 21.729 -0.4804 -0.9638 0.9609 +45878TIP3 OH247696 7.605 9.310 20.314 -0.1061 -0.4225 0.0400 +45878TIP3 H147697 7.628 9.243 20.378 1.2775 -0.2918 -0.2911 +45878TIP3 H247698 7.541 9.267 20.257 -1.1747 -0.6166 1.3199 +45879TIP3 OH247699 8.634 3.272 19.612 -0.2081 -0.0137 0.0127 +45879TIP3 H147700 8.702 3.225 19.564 -0.1468 -0.1878 0.2679 +45879TIP3 H247701 8.644 3.243 19.703 -0.5034 0.0995 0.0831 +45880TIP3 OH247702 5.127 0.173 22.351 -0.2206 -0.3964 -0.1564 +45880TIP3 H147703 5.097 0.239 22.289 0.0981 0.7038 0.8207 +45880TIP3 H247704 5.047 0.140 22.392 -0.3138 0.0647 0.0262 +45881TIP3 OH247705 8.602 2.124 20.185 0.1964 0.0825 0.3941 +45881TIP3 H147706 8.652 2.077 20.252 -1.0273 -0.0462 1.2439 +45881TIP3 H247707 8.587 2.211 20.222 1.6974 0.9153 -0.8122 +45882TIP3 OH247708 3.087 1.920 21.348 0.8999 0.0051 0.1582 +45882TIP3 H147709 3.158 1.901 21.287 1.9118 -1.1335 1.6183 +45882TIP3 H247710 3.084 2.015 21.352 1.2945 0.0912 -1.0851 +45883TIP3 OH247711 2.145 9.168 2.653 -0.0378 -0.1693 -0.0043 +45883TIP3 H147712 2.236 9.195 2.668 -0.3388 1.0482 -0.3019 +45883TIP3 H247713 2.108 9.159 2.741 0.4156 -0.8688 0.1244 +45884TIP3 OH247714 2.248 10.341 0.396 0.5710 -0.1769 -0.0696 +45884TIP3 H147715 2.274 10.331 0.487 0.6976 -0.2284 -0.1101 +45884TIP3 H247716 2.227 10.434 0.386 1.3315 -0.0047 -0.1825 +45885TIP3 OH247717 4.960 4.125 3.118 -0.3685 -0.2598 -0.6827 +45885TIP3 H147718 5.021 4.064 3.160 -0.9038 0.1609 0.7694 +45885TIP3 H247719 4.889 4.136 3.181 -0.2522 1.9142 -0.8526 +45886TIP3 OH247720 5.761 4.866 19.110 0.1061 0.1446 -0.0369 +45886TIP3 H147721 5.785 4.915 19.031 -0.2915 -1.9733 -1.5570 +45886TIP3 H247722 5.827 4.891 19.175 1.5519 0.5532 -1.5967 +45887TIP3 OH247723 7.655 0.811 2.131 0.4114 -0.4055 0.3478 +45887TIP3 H147724 7.672 0.732 2.079 -2.9966 -1.0781 -0.0066 +45887TIP3 H247725 7.715 0.876 2.095 0.3503 -1.6966 -2.4099 +45888TIP3 OH247726 0.424 8.935 18.948 0.3966 0.3490 0.3212 +45888TIP3 H147727 0.393 8.939 18.857 0.8325 0.0283 0.1594 +45888TIP3 H247728 0.349 8.966 18.999 -0.2222 -0.4531 -0.0680 +45889TIP3 OH247729 3.160 9.774 2.224 -0.6047 -0.8394 -0.3529 +45889TIP3 H147730 3.149 9.834 2.297 0.7392 0.6377 -1.3047 +45889TIP3 H247731 3.081 9.785 2.171 -0.4024 0.0586 -0.4782 +45890TIP3 OH247732 2.277 10.026 21.637 0.7733 0.2610 -0.3514 +45890TIP3 H147733 2.336 10.009 21.711 0.6943 -1.9321 -0.7053 +45890TIP3 H247734 2.218 9.950 21.637 -0.5523 1.2501 -1.4234 +45891TIP3 OH247735 2.197 4.645 3.414 -0.0920 -0.3115 -0.1792 +45891TIP3 H147736 2.152 4.728 3.403 0.9154 0.4428 1.0217 +45891TIP3 H247737 2.151 4.584 3.357 -0.6462 1.1436 -1.3442 +45892TIP3 OH247738 8.753 4.403 2.017 -0.4437 -0.2986 0.6931 +45892TIP3 H147739 8.788 4.372 1.933 -0.1631 0.2867 0.5879 +45892TIP3 H247740 8.723 4.492 1.998 -2.3505 -0.9124 0.6811 +45893TIP3 OH247741 1.932 5.509 21.800 0.2861 -0.4824 0.0987 +45893TIP3 H147742 1.907 5.538 21.888 -1.1564 2.0499 -1.0508 +45893TIP3 H247743 1.851 5.474 21.763 1.2873 -3.3594 0.3131 +45894TIP3 OH247744 3.341 3.559 22.084 -0.2261 0.3897 -0.2260 +45894TIP3 H147745 3.301 3.484 22.039 1.4830 -0.4613 -0.4021 +45894TIP3 H247746 3.409 3.590 22.024 -0.8551 2.0942 -0.1317 +45895TIP3 OH247747 7.762 2.589 20.263 -0.5120 -0.1925 0.3225 +45895TIP3 H147748 7.701 2.593 20.337 1.6907 1.0596 2.2229 +45895TIP3 H247749 7.844 2.559 20.302 0.4001 -0.7714 -1.9032 +45896TIP3 OH247750 5.882 6.416 4.265 0.2407 0.3536 -0.5847 +45896TIP3 H147751 5.870 6.414 4.360 -0.3680 0.1409 -0.6642 +45896TIP3 H247752 5.878 6.508 4.241 1.4222 0.5004 -0.2801 +45897TIP3 OH247753 8.694 6.195 19.340 -0.0050 -0.5035 0.1394 +45897TIP3 H147754 8.682 6.290 19.328 -0.7490 -0.5468 0.4771 +45897TIP3 H247755 8.606 6.159 19.336 0.0373 -0.9437 1.9451 +45898TIP3 OH247756 4.365 0.370 19.121 -0.1871 0.3302 -0.3278 +45898TIP3 H147757 4.430 0.429 19.085 -1.0153 1.0616 -0.6531 +45898TIP3 H247758 4.393 0.283 19.093 1.0184 0.5536 0.1156 +45899TIP3 OH247759 7.226 0.029 19.802 -0.3061 -0.0619 0.3124 +45899TIP3 H147760 7.263 0.097 19.746 -0.2962 -1.0242 -0.8968 +45899TIP3 H247761 7.165 -0.018 19.745 -1.1724 -0.3548 1.4448 +45900TIP3 OH247762 2.982 11.109 0.917 -0.0318 0.0874 0.2346 +45900TIP3 H147763 3.065 11.153 0.935 -0.4438 2.6106 -3.0881 +45900TIP3 H247764 2.915 11.175 0.934 -1.2459 -1.1831 0.6602 +45901TIP3 OH247765 10.778 1.042 22.116 -0.2430 0.0326 0.0320 +45901TIP3 H147766 10.747 1.049 22.206 2.6857 1.5038 1.0881 +45901TIP3 H247767 10.772 1.131 22.082 -0.1273 -0.2607 -0.7723 +45902TIP3 OH247768 1.096 10.810 20.937 -0.1404 0.3294 0.0414 +45902TIP3 H147769 1.170 10.783 20.882 0.3826 -1.5105 1.5678 +45902TIP3 H247770 1.122 10.895 20.972 1.0018 -0.0388 0.1110 +45903TIP3 OH247771 0.882 7.150 20.190 -0.1604 -0.0110 -0.1383 +45903TIP3 H147772 0.807 7.206 20.169 0.8739 1.0993 -1.0447 +45903TIP3 H247773 0.887 7.088 20.118 0.6687 0.8898 -0.8847 +45904TIP3 OH247774 0.790 8.251 20.961 0.4032 0.6429 0.6871 +45904TIP3 H147775 0.813 8.332 20.915 1.5096 1.4294 2.5056 +45904TIP3 H247776 0.712 8.273 21.011 -1.3132 -0.4629 -1.3635 +45905TIP3 OH247777 0.093 7.417 1.853 -0.2055 0.0088 0.0428 +45905TIP3 H147778 0.163 7.476 1.824 0.3930 -0.9546 -0.5394 +45905TIP3 H247779 0.021 7.475 1.877 0.6027 1.0045 0.1504 +45906TIP3 OH247780 9.479 10.373 20.708 -0.3615 0.0757 0.1909 +45906TIP3 H147781 9.388 10.360 20.681 -0.7848 1.2689 0.9598 +45906TIP3 H247782 9.506 10.288 20.741 -0.6382 -0.7446 -1.5759 +45907TIP3 OH247783 4.445 7.066 1.920 0.0999 0.6753 -0.0487 +45907TIP3 H147784 4.539 7.061 1.935 -0.3390 -0.7031 2.8213 +45907TIP3 H247785 4.421 6.979 1.889 -0.1851 1.2473 -1.5427 +45908TIP3 OH247786 1.236 5.167 19.091 -0.7423 0.0501 -0.1644 +45908TIP3 H147787 1.290 5.240 19.120 -1.0286 -0.1418 0.8940 +45908TIP3 H247788 1.223 5.113 19.170 0.2212 -1.6423 -1.0931 +45909TIP3 OH247789 4.148 5.210 3.658 0.4803 0.3674 0.0770 +45909TIP3 H147790 4.233 5.165 3.663 -0.0467 -0.8819 -1.6134 +45909TIP3 H247791 4.151 5.273 3.730 3.1821 0.9339 -0.4122 +45910TIP3 OH247792 2.336 1.944 0.951 0.2631 0.5608 -0.2355 +45910TIP3 H147793 2.307 1.868 1.002 0.6356 1.5983 1.6008 +45910TIP3 H247794 2.430 1.951 0.968 0.0278 2.1157 0.6015 +45911TIP3 OH247795 1.446 0.754 21.606 0.1905 -0.2271 0.3276 +45911TIP3 H147796 1.422 0.841 21.638 -1.4817 -0.8268 0.7495 +45911TIP3 H247797 1.427 0.757 21.512 -1.4064 -0.6224 0.6161 +45912TIP3 OH247798 8.422 8.340 3.091 0.8683 0.7089 -0.1915 +45912TIP3 H147799 8.516 8.327 3.090 0.6665 -1.0856 -0.0711 +45912TIP3 H247800 8.397 8.348 2.999 1.0987 0.8275 -0.2425 +45913TIP3 OH247801 4.363 8.980 19.405 -0.4575 -0.1671 -0.3084 +45913TIP3 H147802 4.382 9.009 19.315 -1.6706 0.5049 -0.3656 +45913TIP3 H247803 4.390 9.054 19.459 -0.5787 -0.2068 -0.1949 +45914TIP3 OH247804 7.768 9.903 19.040 -0.0585 -0.4163 -0.3708 +45914TIP3 H147805 7.688 9.950 19.062 -0.5557 -1.0920 -0.6930 +45914TIP3 H247806 7.825 9.969 19.001 -0.2542 0.1812 0.3415 +45915TIP3 OH247807 3.783 3.061 1.350 -0.1666 -0.2300 0.4786 +45915TIP3 H147808 3.838 3.136 1.330 -1.2055 0.6756 0.9008 +45915TIP3 H247809 3.716 3.095 1.409 0.3364 -1.8629 2.1011 +45916TIP3 OH247810 6.555 11.288 21.536 -0.2555 -0.5427 -0.3023 +45916TIP3 H147811 6.521 11.316 21.451 4.4360 -0.7380 -2.5482 +45916TIP3 H247812 6.595 11.203 21.518 1.6528 -0.1716 1.8193 +45917TIP3 OH247813 3.704 1.621 3.086 -0.4433 0.2254 -0.0186 +45917TIP3 H147814 3.641 1.566 3.133 -0.5258 0.2088 -0.1459 +45917TIP3 H247815 3.703 1.586 2.997 -1.5879 1.3359 -0.4772 +45918TIP3 OH247816 1.754 2.893 20.321 0.2753 -0.1549 0.4822 +45918TIP3 H147817 1.679 2.903 20.263 0.6006 1.4290 0.2946 +45918TIP3 H247818 1.814 2.835 20.272 -0.7933 -1.4592 0.6544 +45919TIP3 OH247819 5.742 4.599 18.997 -0.4237 -0.0477 -0.0876 +45919TIP3 H147820 5.701 4.520 19.034 -0.9605 0.2336 -0.0781 +45919TIP3 H247821 5.718 4.669 19.058 -1.5255 0.4718 -1.0735 +45920TIP3 OH247822 2.561 0.184 21.733 -0.2872 0.3998 -0.1209 +45920TIP3 H147823 2.651 0.195 21.764 -0.0928 2.0754 -1.1356 +45920TIP3 H247824 2.571 0.151 21.644 -0.6166 1.6331 -0.6360 +45921TIP3 OH247825 10.507 6.247 2.226 0.1327 0.2970 0.5719 +45921TIP3 H147826 10.477 6.229 2.316 0.0757 -0.8219 0.3411 +45921TIP3 H247827 10.427 6.246 2.174 -0.0426 2.4967 0.7032 +45922TIP3 OH247828 9.092 5.513 2.656 0.1914 0.2804 -0.1887 +45922TIP3 H147829 9.059 5.554 2.576 0.1234 1.8422 0.6033 +45922TIP3 H247830 9.109 5.586 2.715 -2.8115 -0.9148 2.4353 +45923TIP3 OH247831 0.559 2.859 3.118 -0.2643 0.2400 -0.3637 +45923TIP3 H147832 0.578 2.783 3.174 1.4282 0.0525 -1.1300 +45923TIP3 H247833 0.476 2.837 3.077 -0.4492 -0.6123 0.4202 +45924TIP3 OH247834 9.624 10.063 22.463 -0.7832 -0.0016 -0.2360 +45924TIP3 H147835 9.633 10.152 22.430 -0.2288 0.4431 1.0593 +45924TIP3 H247836 9.687 10.012 22.412 0.8139 0.8739 0.8042 +45925TIP3 OH247837 6.877 9.409 19.285 -0.3133 0.2679 -0.0044 +45925TIP3 H147838 6.957 9.413 19.233 -0.7596 0.9090 -0.6688 +45925TIP3 H247839 6.807 9.419 19.221 -0.8415 2.3810 0.8009 +45926TIP3 OH247840 7.703 8.153 20.939 0.4297 -0.0146 1.1823 +45926TIP3 H147841 7.786 8.195 20.964 0.1874 -0.3619 2.6506 +45926TIP3 H247842 7.636 8.219 20.959 0.2904 0.0168 0.6243 +45927TIP3 OH247843 6.016 3.930 18.648 -0.3393 -0.7259 0.0617 +45927TIP3 H147844 5.965 3.975 18.580 -1.7672 -1.2091 0.7724 +45927TIP3 H247845 6.023 3.840 18.617 0.9903 -0.4446 -0.5130 +45928TIP3 OH247846 2.646 4.984 20.617 0.1507 0.3894 0.3848 +45928TIP3 H147847 2.584 4.921 20.580 0.2083 -0.1572 1.1799 +45928TIP3 H247848 2.632 5.064 20.567 -0.3050 -0.1011 -0.2926 +45929TIP3 OH247849 4.222 4.410 20.567 0.1762 0.1151 -0.5072 +45929TIP3 H147850 4.227 4.324 20.608 1.7375 -0.5625 -2.0160 +45929TIP3 H247851 4.229 4.472 20.640 -0.8873 -0.9908 0.5827 +45930TIP3 OH247852 8.366 1.634 1.285 0.0527 -1.0883 0.3926 +45930TIP3 H147853 8.321 1.557 1.249 0.0353 -0.7370 -0.3495 +45930TIP3 H247854 8.302 1.705 1.279 1.2259 -0.1639 -2.3008 +45931TIP3 OH247855 1.082 3.026 1.521 0.0382 0.0008 0.3474 +45931TIP3 H147856 1.166 3.062 1.494 0.0335 -0.6275 -0.5248 +45931TIP3 H247857 1.027 3.030 1.443 -0.6859 0.2037 0.8465 +45932TIP3 OH247858 11.026 8.508 1.352 -0.3409 0.1137 0.1117 +45932TIP3 H147859 10.958 8.502 1.284 0.2285 -1.4907 -0.3539 +45932TIP3 H247860 11.042 8.418 1.378 1.1887 0.5163 0.6494 +45933TIP3 OH247861 1.232 0.933 19.990 0.5382 0.1733 -0.6103 +45933TIP3 H147862 1.248 1.024 20.018 2.8203 0.1997 -1.7360 +45933TIP3 H247863 1.151 0.937 19.940 1.0223 1.7783 -1.3275 +45934TIP3 OH247864 11.199 3.930 0.615 0.0362 -0.2966 0.1993 +45934TIP3 H147865 11.108 3.953 0.634 -0.3167 -2.4417 1.3740 +45934TIP3 H247866 11.250 3.986 0.674 -0.6366 -0.5658 1.0522 +45935TIP3 OH247867 7.567 7.821 21.553 0.4443 -0.2233 0.6518 +45935TIP3 H147868 7.598 7.895 21.499 -1.0625 0.8577 1.1906 +45935TIP3 H247869 7.562 7.748 21.492 1.3995 0.2636 -0.0433 +45936TIP3 OH247870 6.593 5.357 22.229 -0.1416 0.4074 -0.2613 +45936TIP3 H147871 6.639 5.352 22.312 -0.4011 2.1533 0.0454 +45936TIP3 H247872 6.502 5.339 22.251 -0.3564 1.7013 0.0358 +45937TIP3 OH247873 10.798 8.503 2.072 0.7106 -0.8502 -0.0961 +45937TIP3 H147874 10.875 8.474 2.022 2.0745 0.6767 0.9807 +45937TIP3 H247875 10.777 8.589 2.035 -0.1165 -1.0021 0.0114 +45938TIP3 OH247876 0.143 11.560 20.175 0.3097 0.0320 0.3657 +45938TIP3 H147877 0.174 11.502 20.106 1.9881 0.8206 0.4118 +45938TIP3 H247878 0.057 11.591 20.145 0.9283 0.2131 -1.2798 +45939TIP3 OH247879 8.198 2.294 0.473 -0.1172 -0.4012 0.3260 +45939TIP3 H147880 8.191 2.199 0.467 0.1397 -0.3309 -2.0972 +45939TIP3 H247881 8.116 2.327 0.436 0.4773 0.3068 -0.4049 +45940TIP3 OH247882 9.882 11.315 21.763 0.2635 -0.1195 0.1808 +45940TIP3 H147883 9.843 11.308 21.676 -1.5204 -0.3330 0.9513 +45940TIP3 H247884 9.883 11.225 21.796 0.9211 -0.0391 0.3935 +45941TIP3 OH247885 4.319 10.786 2.383 0.0933 -0.4966 -0.6570 +45941TIP3 H147886 4.254 10.718 2.368 -0.8607 0.0823 0.6743 +45941TIP3 H247887 4.310 10.844 2.307 0.8895 -1.7972 -1.7778 +45942TIP3 OH247888 1.161 8.685 2.935 0.4132 0.0402 0.1725 +45942TIP3 H147889 1.222 8.628 2.888 1.4999 1.0183 0.3355 +45942TIP3 H247890 1.218 8.737 2.992 -0.4767 1.6282 -0.3426 +45943TIP3 OH247891 2.098 8.294 20.218 -0.4154 -0.3517 -0.3985 +45943TIP3 H147892 2.017 8.287 20.269 0.1117 -0.0161 0.5244 +45943TIP3 H247893 2.150 8.219 20.247 -0.0427 -0.0615 -0.3089 +45944TIP3 OH247894 1.642 2.027 1.459 -0.5422 0.0650 0.0321 +45944TIP3 H147895 1.561 2.054 1.502 -0.6087 0.5080 -0.3646 +45944TIP3 H247896 1.616 1.999 1.372 -0.1059 1.6356 -0.6380 +45945TIP3 OH247897 3.872 6.701 0.424 0.4038 0.5204 -0.2812 +45945TIP3 H147898 3.797 6.644 0.409 -0.4067 1.6284 -0.5616 +45945TIP3 H247899 3.948 6.648 0.402 -0.3561 -0.2873 -0.9885 +45946TIP3 OH247900 6.191 2.874 19.543 0.0242 -0.5942 -0.2933 +45946TIP3 H147901 6.233 2.883 19.457 0.4274 -1.8313 -0.2430 +45946TIP3 H247902 6.255 2.826 19.596 0.1351 0.8775 0.9810 +45947TIP3 OH247903 8.604 2.393 20.332 0.0451 0.0718 -0.3409 +45947TIP3 H147904 8.569 2.385 20.421 -0.4258 0.5330 -0.4849 +45947TIP3 H247905 8.535 2.435 20.282 1.1698 1.9574 -0.3991 +45948TIP3 OH247906 7.074 0.217 20.783 -0.5939 -0.2082 -0.0445 +45948TIP3 H147907 7.140 0.151 20.803 0.1593 0.0513 -1.5160 +45948TIP3 H247908 6.999 0.167 20.750 0.0916 -0.3480 -1.4554 +45949TIP3 OH247909 4.055 11.267 1.445 -0.6092 0.5372 0.6428 +45949TIP3 H147910 4.088 11.317 1.520 0.0014 2.3416 -0.7454 +45949TIP3 H247911 4.002 11.197 1.484 1.0567 0.3756 2.7866 +45950TIP3 OH247912 4.721 8.945 0.650 0.0865 0.3170 -0.5633 +45950TIP3 H147913 4.706 8.851 0.646 0.0532 0.2574 0.6028 +45950TIP3 H247914 4.637 8.984 0.623 0.3145 0.0331 -1.7338 +45951TIP3 OH247915 2.011 2.612 19.741 0.2911 0.4112 0.5095 +45951TIP3 H147916 2.087 2.591 19.794 -0.1273 0.2983 1.0647 +45951TIP3 H247917 2.045 2.615 19.651 1.0156 0.7116 0.7887 +45952TIP3 OH247918 8.551 8.248 2.166 -0.0584 -0.1054 -0.3090 +45952TIP3 H147919 8.549 8.311 2.094 -0.7220 -0.2521 -0.4239 +45952TIP3 H247920 8.476 8.191 2.150 -0.0360 -0.3252 0.3365 +45953TIP3 OH247921 2.401 3.880 0.491 -0.1845 -0.7855 0.1936 +45953TIP3 H147922 2.381 3.971 0.511 -0.5475 -0.8415 0.1037 +45953TIP3 H247923 2.472 3.884 0.427 -0.5109 -0.5503 -0.1632 +45954TIP3 OH247924 0.159 1.190 4.272 0.5436 -0.0060 0.6556 +45954TIP3 H147925 0.082 1.136 4.255 0.9339 -0.0931 -1.0702 +45954TIP3 H247926 0.124 1.275 4.295 -0.0699 -0.3381 0.9738 +45955TIP3 OH247927 9.843 11.181 20.959 -0.4275 0.0138 0.0955 +45955TIP3 H147928 9.759 11.216 20.928 -0.7751 -1.3262 -0.5697 +45955TIP3 H247929 9.905 11.252 20.947 -1.0036 0.2592 -1.6460 +45956TIP3 OH247930 2.654 2.868 2.628 -0.0806 -0.1367 -0.1633 +45956TIP3 H147931 2.576 2.861 2.683 -0.6427 0.7722 -0.8164 +45956TIP3 H247932 2.694 2.782 2.632 -1.3777 -0.7606 -0.1908 +45957TIP3 OH247933 4.159 10.971 1.387 0.2249 -0.2598 0.3739 +45957TIP3 H147934 4.124 10.958 1.475 0.1297 0.1479 0.3971 +45957TIP3 H247935 4.232 11.032 1.399 0.3018 -0.3146 0.1883 +45958TIP3 OH247936 11.029 6.066 19.420 0.5333 0.1270 -0.2098 +45958TIP3 H147937 10.954 6.068 19.480 -0.2969 1.5623 -1.2272 +45958TIP3 H247938 11.102 6.098 19.472 0.4735 -1.2052 0.7750 +45959TIP3 OH247939 7.303 1.505 19.477 -0.1897 0.3168 -0.3472 +45959TIP3 H147940 7.258 1.427 19.508 -1.4180 1.3305 0.5096 +45959TIP3 H247941 7.256 1.529 19.397 0.0182 0.3234 -0.4678 +45960TIP3 OH247942 10.002 7.243 0.520 -0.2816 -0.0959 -0.8680 +45960TIP3 H147943 9.906 7.248 0.527 -0.2540 -1.3914 1.1707 +45960TIP3 H247944 10.032 7.332 0.542 -1.0030 0.3955 -1.7978 +45961TIP3 OH247945 4.074 10.535 20.043 0.2045 -0.0411 0.0925 +45961TIP3 H147946 4.009 10.556 19.977 0.4344 0.0430 -0.1086 +45961TIP3 H247947 4.041 10.575 20.123 0.0663 0.0943 -0.0324 +45962TIP3 OH247948 0.914 9.629 0.616 -0.6769 -0.0435 0.1011 +45962TIP3 H147949 0.823 9.658 0.622 -0.6539 -0.0767 0.7001 +45962TIP3 H247950 0.960 9.681 0.682 -0.3650 -0.3937 0.1619 +45963TIP3 OH247951 7.503 11.385 20.809 0.0614 -0.0458 0.1914 +45963TIP3 H147952 7.472 11.388 20.718 0.5877 -1.8445 -0.0865 +45963TIP3 H247953 7.592 11.420 20.806 -0.6929 2.0057 0.4288 +45964TIP3 OH247954 2.470 3.507 0.970 0.9586 -0.5971 -0.6010 +45964TIP3 H147955 2.548 3.531 0.920 0.7935 -0.5180 -0.8222 +45964TIP3 H247956 2.432 3.590 0.996 -0.1004 -0.5682 -2.1201 +45965TIP3 OH247957 4.344 11.462 19.528 -0.2462 0.5125 -0.3710 +45965TIP3 H147958 4.305 11.485 19.443 0.1953 -0.9612 -1.0106 +45965TIP3 H247959 4.293 11.511 19.592 -1.1664 0.9730 -1.4216 +45966TIP3 OH247960 0.349 1.453 20.530 0.0666 0.0006 -0.3976 +45966TIP3 H147961 0.398 1.449 20.448 1.9854 0.6048 0.6621 +45966TIP3 H247962 0.288 1.379 20.525 0.3814 -0.1916 -2.1853 +45967TIP3 OH247963 10.198 2.354 0.537 -0.3240 0.1056 0.2175 +45967TIP3 H147964 10.286 2.348 0.572 0.1077 0.8498 -0.7035 +45967TIP3 H247965 10.200 2.302 0.457 -1.1357 -1.0873 0.9441 +45968TIP3 OH247966 4.174 9.422 19.518 -0.0325 0.1187 -0.6332 +45968TIP3 H147967 4.205 9.427 19.608 -1.4709 0.3560 -0.1114 +45968TIP3 H247968 4.237 9.366 19.473 0.8731 0.2414 0.4388 +45969TIP3 OH247969 2.901 1.071 22.056 0.1157 -0.3762 0.3891 +45969TIP3 H147970 2.886 0.979 22.078 -1.4263 0.0093 1.0625 +45969TIP3 H247971 2.919 1.113 22.140 1.6780 -0.1940 -0.0147 +45970TIP3 OH247972 9.388 6.438 20.058 0.0698 -0.6409 -0.4787 +45970TIP3 H147973 9.414 6.358 20.013 0.3585 0.1112 -1.6752 +45970TIP3 H247974 9.427 6.509 20.007 -1.9110 0.3772 -0.6564 +45971TIP3 OH247975 7.361 8.328 21.827 0.0685 0.4635 0.4503 +45971TIP3 H147976 7.414 8.372 21.760 -1.0507 -0.2184 -0.9363 +45971TIP3 H247977 7.353 8.238 21.795 -2.2032 0.6323 0.4079 +45972TIP3 OH247978 1.414 4.985 0.480 -0.2354 0.3484 0.2902 +45972TIP3 H147979 1.346 4.947 0.425 -1.1609 1.5834 0.5414 +45972TIP3 H247980 1.374 4.990 0.567 0.8585 -0.6699 0.8745 +45973TIP3 OH247981 10.230 4.661 3.204 0.2720 -0.3389 0.1643 +45973TIP3 H147982 10.163 4.594 3.211 -0.0303 -0.2648 -1.4924 +45973TIP3 H247983 10.237 4.699 3.291 -2.3340 0.1120 0.2375 +45974TIP3 OH247984 3.848 9.527 0.257 0.0826 -0.3877 -0.1560 +45974TIP3 H147985 3.789 9.534 0.183 -0.8911 0.6332 0.6850 +45974TIP3 H247986 3.932 9.559 0.223 -0.8332 2.0940 -0.3343 +45975TIP3 OH247987 5.879 2.272 22.098 0.0620 -0.0109 0.3491 +45975TIP3 H147988 5.838 2.327 22.031 0.4955 -0.1061 0.0026 +45975TIP3 H247989 5.960 2.241 22.058 0.7136 0.5402 1.1829 +45976TIP3 OH247990 9.148 9.454 21.044 0.7168 -0.1546 0.2912 +45976TIP3 H147991 9.229 9.418 21.007 1.6318 0.1640 1.9061 +45976TIP3 H247992 9.169 9.544 21.067 -0.5975 0.4423 -0.7221 +45977TIP3 OH247993 0.271 2.711 19.710 0.2227 -0.7999 0.7388 +45977TIP3 H147994 0.317 2.713 19.794 -1.8209 1.5539 1.9439 +45977TIP3 H247995 0.179 2.725 19.733 -0.1484 2.3309 -1.9885 +45978TIP3 OH247996 8.288 1.804 20.106 -0.2729 -0.1990 0.1239 +45978TIP3 H147997 8.355 1.845 20.051 0.5332 -2.1798 -0.4488 +45978TIP3 H247998 8.263 1.725 20.059 -1.9009 -0.3183 1.1037 +45979TIP3 OH247999 2.807 3.912 20.297 -0.1376 -0.3027 0.0627 +45979TIP3 H148000 2.893 3.907 20.340 -0.1406 1.4918 0.3797 +45979TIP3 H248001 2.814 3.989 20.241 -1.5189 -0.1891 0.0245 +45980TIP3 OH248002 1.935 8.836 21.180 -0.7193 0.3740 0.1212 +45980TIP3 H148003 1.881 8.767 21.218 0.1844 -0.8299 -0.7540 +45980TIP3 H248004 2.025 8.802 21.184 -0.3515 1.1459 -1.0563 +45981TIP3 OH248005 7.702 5.370 20.562 -0.4123 0.2623 -0.2936 +45981TIP3 H148006 7.715 5.292 20.616 1.0321 0.6387 -0.0552 +45981TIP3 H248007 7.709 5.338 20.472 2.3219 0.3577 -0.2141 +45982TIP3 OH248008 7.058 5.444 0.623 0.2132 0.3035 -0.8171 +45982TIP3 H148009 7.011 5.468 0.703 0.5140 1.1951 -0.8909 +45982TIP3 H248010 7.050 5.349 0.618 1.2050 0.0961 0.9105 +45983TIP3 OH248011 3.897 9.105 20.882 0.1644 0.2689 0.1302 +45983TIP3 H148012 3.978 9.057 20.864 0.5649 1.0876 -0.3361 +45983TIP3 H248013 3.841 9.042 20.927 1.0733 -0.3050 0.4920 +45984TIP3 OH248014 9.946 8.003 2.495 0.2197 -0.1386 0.8615 +45984TIP3 H148015 9.927 7.966 2.581 0.6919 0.3131 1.1622 +45984TIP3 H248016 9.884 7.960 2.436 -0.0731 -0.4809 1.4175 +45985TIP3 OH248017 7.274 3.908 20.747 0.2044 0.4441 0.1994 +45985TIP3 H148018 7.365 3.911 20.720 -0.0234 -1.1574 -0.8771 +45985TIP3 H248019 7.224 3.913 20.666 -0.6503 0.5152 0.7069 +45986TIP3 OH248020 1.921 0.285 2.014 0.7189 0.2509 -0.2461 +45986TIP3 H148021 1.993 0.227 1.989 1.1034 0.6669 -0.1270 +45986TIP3 H248022 1.860 0.229 2.061 0.5749 -0.2783 -1.0399 +45987TIP3 OH248023 8.785 1.527 18.312 0.1498 0.1556 0.4447 +45987TIP3 H148024 8.866 1.545 18.359 0.4285 1.6143 -0.5307 +45987TIP3 H248025 8.721 1.588 18.351 -0.4953 -0.9552 1.1848 +45988TIP3 OH248026 4.294 9.492 1.916 0.2681 0.2526 -0.3304 +45988TIP3 H148027 4.312 9.472 2.007 -2.0901 -1.7438 -0.1774 +45988TIP3 H248028 4.293 9.587 1.911 -0.9457 0.4330 2.0732 +45989TIP3 OH248029 0.998 7.566 18.748 -0.0843 0.4027 -0.5211 +45989TIP3 H148030 1.030 7.617 18.673 -0.7445 0.6407 -0.6487 +45989TIP3 H248031 0.903 7.564 18.736 -0.2237 0.6898 0.4705 +45990TIP3 OH248032 5.347 6.166 1.094 0.5696 -0.5275 -0.5540 +45990TIP3 H148033 5.285 6.238 1.090 0.2352 -0.7920 -0.1549 +45990TIP3 H248034 5.301 6.092 1.053 -0.4741 -1.5109 2.1907 +45991TIP3 OH248035 3.125 1.349 0.497 0.9542 0.1041 -0.1282 +45991TIP3 H148036 3.202 1.334 0.442 0.3808 1.4191 -1.3562 +45991TIP3 H248037 3.105 1.442 0.486 -0.6706 -0.1510 0.3558 +45992TIP3 OH248038 0.341 8.128 0.197 -0.0581 -0.0662 0.4751 +45992TIP3 H148039 0.278 8.126 0.125 0.4357 1.1100 -0.0044 +45992TIP3 H248040 0.332 8.215 0.235 1.5313 0.2753 0.1552 +45993TIP3 OH248041 0.422 2.711 0.732 -0.7019 0.4302 -0.1565 +45993TIP3 H148042 0.382 2.632 0.767 1.5393 -0.1348 1.3843 +45993TIP3 H248043 0.419 2.774 0.804 -1.5014 1.4142 -1.0128 +45994TIP3 OH248044 6.974 2.609 21.584 0.4419 -0.0036 -0.5336 +45994TIP3 H148045 6.992 2.699 21.610 0.7300 -0.9204 2.8355 +45994TIP3 H248046 6.880 2.606 21.570 -0.4302 -0.0555 4.0010 +45995TIP3 OH248047 5.601 7.164 19.112 -0.6734 0.3646 0.0702 +45995TIP3 H148048 5.595 7.156 19.207 -1.1237 0.5318 0.0611 +45995TIP3 H248049 5.607 7.074 19.080 -2.5156 0.1760 0.1477 +45996TIP3 OH248050 11.240 2.640 19.535 -0.0876 0.2333 0.1400 +45996TIP3 H148051 11.234 2.653 19.441 -0.5582 -1.5309 -0.1066 +45996TIP3 H248052 11.154 2.605 19.560 0.0933 0.5071 1.1987 +45997TIP3 OH248053 9.828 7.991 21.900 0.0082 -0.1578 -0.6746 +45997TIP3 H148054 9.886 8.045 21.953 1.0807 -0.9524 -1.0138 +45997TIP3 H248055 9.871 7.985 21.814 0.1117 -1.8148 -0.5477 +45998TIP3 OH248056 9.948 5.568 19.420 0.1059 0.3660 -0.0390 +45998TIP3 H148057 10.018 5.517 19.378 -1.4870 0.4483 -3.0800 +45998TIP3 H248058 9.867 5.526 19.391 -1.1833 1.2258 2.0967 +45999TIP3 OH248059 5.401 6.882 2.473 0.0631 0.3020 0.4827 +45999TIP3 H148060 5.460 6.957 2.461 -0.0900 0.9474 3.1479 +45999TIP3 H248061 5.313 6.920 2.464 0.0064 0.1812 0.5336 +46000TIP3 OH248062 10.629 6.693 18.439 0.3473 -0.2335 -0.7024 +46000TIP3 H148063 10.639 6.759 18.370 -0.0935 0.0450 -0.5042 +46000TIP3 H248064 10.704 6.635 18.427 0.4242 -0.0315 -1.2460 +46001TIP3 OH248065 2.128 3.650 20.436 -0.4143 -0.1892 -0.6071 +46001TIP3 H148066 2.172 3.631 20.519 0.0819 -0.5903 -0.9523 +46001TIP3 H248067 2.090 3.737 20.448 -1.7830 -0.9162 0.6322 +46002TIP3 OH248068 5.773 2.467 3.110 -0.6679 0.2062 0.2302 +46002TIP3 H148069 5.861 2.488 3.078 -1.3430 0.8429 -1.3517 +46002TIP3 H248070 5.769 2.371 3.108 -0.3805 0.2023 -0.8401 +46003TIP3 OH248071 7.371 5.670 1.014 -0.1289 0.3634 0.0071 +46003TIP3 H148072 7.368 5.751 1.064 -1.7710 0.3957 -0.0726 +46003TIP3 H248073 7.448 5.678 0.958 0.1110 1.5551 0.4882 +46004TIP3 OH248074 9.287 7.080 0.367 0.4760 -0.1261 0.4494 +46004TIP3 H148075 9.206 7.117 0.330 -0.3214 -0.5935 1.6788 +46004TIP3 H248076 9.263 7.056 0.457 1.3696 -2.2985 0.1600 +46005TIP3 OH248077 0.032 6.994 1.543 -0.3733 0.1377 0.8316 +46005TIP3 H148078 0.027 7.085 1.514 0.6979 0.0306 0.2689 +46005TIP3 H248079 -0.055 6.976 1.578 -0.6006 1.3763 0.9556 +46006TIP3 OH248080 2.999 9.047 1.951 -0.3075 -0.0357 -0.0320 +46006TIP3 H148081 2.917 9.080 1.916 -0.8429 -1.2165 0.0688 +46006TIP3 H248082 3.066 9.105 1.915 -0.9498 -0.4692 -2.0241 +46007TIP3 OH248083 2.541 1.261 2.476 -0.1598 0.1646 0.1948 +46007TIP3 H148084 2.515 1.352 2.460 1.4935 0.3558 -1.7151 +46007TIP3 H248085 2.632 1.267 2.504 1.0807 -0.9975 -3.1262 +46008TIP3 OH248086 1.368 6.083 2.164 0.3237 0.1589 0.1062 +46008TIP3 H148087 1.372 6.055 2.256 -0.9407 0.4229 0.2582 +46008TIP3 H248088 1.405 6.009 2.115 -0.3242 -0.5960 0.7246 +46009TIP3 OH248089 11.103 8.898 22.426 0.8231 -0.4096 -0.1530 +46009TIP3 H148090 11.022 8.848 22.438 0.2233 0.5826 0.0777 +46009TIP3 H248091 11.157 8.843 22.370 -0.4250 -0.6543 -1.1795 +46010TIP3 OH248092 10.814 1.433 18.819 -0.6467 0.6681 -0.0925 +46010TIP3 H148093 10.853 1.509 18.776 0.2496 0.9650 1.1748 +46010TIP3 H248094 10.792 1.373 18.748 0.4505 1.2895 -0.9884 +46011TIP3 OH248095 8.019 3.386 0.574 0.2696 0.2099 -0.2355 +46011TIP3 H148096 8.021 3.290 0.571 0.1057 0.2381 -1.8445 +46011TIP3 H248097 8.036 3.414 0.484 -1.3279 1.6726 -0.1449 +46012TIP3 OH248098 1.327 6.420 1.289 0.1088 -0.3356 0.0488 +46012TIP3 H148099 1.355 6.372 1.211 -0.8821 -0.7859 -0.0382 +46012TIP3 H248100 1.290 6.502 1.255 -1.6225 -1.1302 -0.0898 +46013TIP3 OH248101 1.320 3.521 1.338 -0.3714 -0.2084 -0.5742 +46013TIP3 H148102 1.360 3.607 1.351 -0.9271 0.3018 -2.0081 +46013TIP3 H248103 1.390 3.459 1.359 -0.0539 0.5667 0.7868 +46014TIP3 OH248104 2.755 8.306 20.377 0.1989 0.8276 -0.1589 +46014TIP3 H148105 2.669 8.284 20.341 0.0734 2.7255 -1.1295 +46014TIP3 H248106 2.739 8.317 20.471 0.1252 -2.1383 0.2871 +46015TIP3 OH248107 0.207 7.728 21.381 0.5644 0.0735 -0.7259 +46015TIP3 H148108 0.269 7.781 21.432 0.4001 0.2044 -0.6593 +46015TIP3 H248109 0.213 7.640 21.420 0.8699 0.0304 -0.8656 +46016TIP3 OH248110 9.903 0.753 20.922 -0.1274 0.2467 -0.1164 +46016TIP3 H148111 9.956 0.739 21.001 -1.3433 -1.2876 0.4744 +46016TIP3 H248112 9.918 0.845 20.899 2.4308 -0.0014 0.2612 +46017TIP3 OH248113 4.337 5.270 2.048 -0.3258 0.5632 -0.2160 +46017TIP3 H148114 4.312 5.238 1.961 -0.9519 -0.1574 0.2066 +46017TIP3 H248115 4.264 5.327 2.075 -0.4469 0.2682 0.0940 +46018TIP3 OH248116 0.176 8.177 2.628 -0.1883 -0.0911 -0.0563 +46018TIP3 H148117 0.080 8.184 2.629 -0.1712 0.1582 1.0276 +46018TIP3 H248118 0.206 8.253 2.679 0.7108 1.2540 -2.4348 +46019TIP3 OH248119 1.862 4.692 0.569 0.5106 0.2088 -0.2147 +46019TIP3 H148120 1.941 4.724 0.526 -0.2990 1.0399 -1.1228 +46019TIP3 H248121 1.853 4.602 0.538 1.0032 0.1698 -0.2467 +46020TIP3 OH248122 7.449 5.269 20.029 0.1467 -0.2570 0.1208 +46020TIP3 H148123 7.384 5.215 20.075 -1.1935 -0.4299 -1.8728 +46020TIP3 H248124 7.410 5.357 20.028 -0.6564 -0.5856 -2.0523 +46021TIP3 OH248125 0.454 9.166 0.647 -0.1874 0.6296 0.1489 +46021TIP3 H148126 0.361 9.144 0.643 0.0632 -1.0415 2.0600 +46021TIP3 H248127 0.461 9.249 0.599 -2.5683 0.5775 -0.4091 +46022TIP3 OH248128 6.957 10.326 21.012 -0.1494 -0.2767 0.0194 +46022TIP3 H148129 6.887 10.261 21.015 0.0498 -0.5368 -0.7717 +46022TIP3 H248130 6.965 10.357 21.102 -0.3424 -1.2461 0.3818 +46023TIP3 OH248131 3.326 8.208 20.096 -0.0852 -0.3962 -0.4361 +46023TIP3 H148132 3.257 8.258 20.140 0.8629 -0.3646 1.0389 +46023TIP3 H248133 3.292 8.118 20.095 -0.2175 -0.3567 0.1474 +46024TIP3 OH248134 8.458 5.419 21.801 0.3541 -0.0926 -0.1945 +46024TIP3 H148135 8.471 5.324 21.809 -3.0733 -0.6041 1.2284 +46024TIP3 H248136 8.382 5.428 21.743 0.1328 1.7055 0.3192 +46025TIP3 OH248137 6.335 7.802 21.103 0.2652 0.1039 -0.1225 +46025TIP3 H148138 6.405 7.825 21.041 -0.3073 -0.0157 -0.8283 +46025TIP3 H248139 6.380 7.756 21.173 1.0162 0.7448 -0.1577 +46026TIP3 OH248140 4.853 0.930 21.146 -0.2687 -0.5075 0.1108 +46026TIP3 H148141 4.929 0.889 21.105 -0.4479 -1.7483 0.9490 +46026TIP3 H248142 4.856 1.021 21.117 0.7869 -0.8474 -0.9183 +46027TIP3 OH248143 6.070 1.605 22.141 0.4503 0.0465 0.0701 +46027TIP3 H148144 6.014 1.676 22.172 1.7271 0.6090 1.1946 +46027TIP3 H248145 6.019 1.562 22.072 -0.3767 2.0466 -0.6412 +46028TIP3 OH248146 5.080 3.643 22.303 0.6266 0.5258 0.5522 +46028TIP3 H148147 5.064 3.555 22.337 1.5143 0.3737 0.6097 +46028TIP3 H248148 5.176 3.652 22.306 0.5945 1.1841 -0.2077 +46029TIP3 OH248149 3.952 7.843 1.759 0.3101 0.0034 -0.1696 +46029TIP3 H148150 3.927 7.892 1.681 -3.1605 -1.9801 -0.5161 +46029TIP3 H248151 4.020 7.782 1.729 -0.7088 -0.4676 -1.5693 +46030TIP3 OH248152 6.095 1.614 21.377 0.0628 -0.7772 0.1269 +46030TIP3 H148153 6.090 1.575 21.290 -0.1809 0.3687 -0.3877 +46030TIP3 H248154 6.122 1.542 21.434 1.1335 -1.3324 -1.0449 +46031TIP3 OH248155 8.031 1.366 0.309 -0.0623 0.4823 0.1935 +46031TIP3 H148156 7.948 1.388 0.267 0.2591 -0.7185 -1.1249 +46031TIP3 H248157 8.014 1.284 0.355 -0.0999 1.2092 1.5279 +46032TIP3 OH248158 2.208 1.480 2.293 -0.1691 0.1001 0.2811 +46032TIP3 H148159 2.182 1.394 2.327 0.9866 0.0472 1.0894 +46032TIP3 H248160 2.139 1.503 2.230 -0.8568 -1.0987 0.5668 +46033TIP3 OH248161 4.079 5.539 0.435 -0.0506 0.4928 0.2296 +46033TIP3 H148162 4.102 5.447 0.442 0.3687 0.4793 -1.2168 +46033TIP3 H248163 4.125 5.581 0.508 -1.4724 -0.6330 1.8583 +46034TIP3 OH248164 10.994 7.702 3.960 -0.3355 0.3541 0.1059 +46034TIP3 H148165 10.939 7.643 4.012 -1.0158 0.6667 -0.2396 +46034TIP3 H248166 10.989 7.667 3.871 -0.2115 0.5560 0.0191 +46035TIP3 OH248167 5.140 2.019 22.376 -0.3839 -0.0891 -0.0739 +46035TIP3 H148168 5.055 2.008 22.419 -0.0967 1.3772 0.9709 +46035TIP3 H248169 5.199 1.960 22.423 -0.3577 0.5402 0.7028 +46036TIP3 OH248170 5.762 7.176 1.884 -0.2332 -0.4208 0.3092 +46036TIP3 H148171 5.822 7.229 1.937 -0.4468 -1.0409 1.1984 +46036TIP3 H248172 5.679 7.179 1.932 -0.6809 -0.2793 -0.4601 +46037TIP3 OH248173 0.251 0.443 21.455 -0.1979 -0.6527 -0.0702 +46037TIP3 H148174 0.342 0.419 21.437 -0.3334 -0.7616 -0.6407 +46037TIP3 H248175 0.251 0.539 21.453 -0.3373 -0.6635 -1.3841 +46038TIP3 OH248176 6.469 0.419 22.178 0.4096 -0.1583 -0.2015 +46038TIP3 H148177 6.513 0.480 22.238 -0.3563 0.5653 -0.3619 +46038TIP3 H248178 6.478 0.334 22.221 0.3803 0.2605 0.6593 +46039TIP3 OH248179 4.172 2.877 22.208 0.1625 -0.3675 0.2685 +46039TIP3 H148180 4.249 2.821 22.199 0.5687 0.1701 0.3704 +46039TIP3 H248181 4.122 2.838 22.280 1.1523 0.2059 1.2916 +46040TIP3 OH248182 2.002 2.229 0.624 -0.2627 -0.3239 -0.5960 +46040TIP3 H148183 2.049 2.174 0.687 -1.0919 1.6158 1.8671 +46040TIP3 H248184 2.070 2.282 0.583 -0.0040 1.0541 1.4889 +46041TIP3 OH248185 10.724 6.653 18.745 -0.8313 -0.4185 -0.2339 +46041TIP3 H148186 10.682 6.643 18.660 1.9162 -1.2196 -1.6187 +46041TIP3 H248187 10.771 6.736 18.740 -1.4000 0.0051 0.9140 +46042TIP3 OH248188 9.788 10.854 2.125 -0.3636 -0.3966 0.0326 +46042TIP3 H148189 9.742 10.781 2.084 -0.2109 -0.0759 -0.7262 +46042TIP3 H248190 9.806 10.915 2.053 -0.9022 0.6192 0.7290 +46043TIP3 OH248191 3.131 0.573 2.807 0.4991 0.5502 0.1968 +46043TIP3 H148192 3.093 0.486 2.819 0.9974 0.3238 0.1407 +46043TIP3 H248193 3.121 0.616 2.892 -1.4904 1.1484 -0.2699 +46044TIP3 OH248194 8.500 1.006 3.041 0.2891 0.5121 0.4397 +46044TIP3 H148195 8.481 0.912 3.032 -0.8968 0.8887 -1.4847 +46044TIP3 H248196 8.544 1.013 3.126 0.0014 -1.7216 0.8420 +46045TIP3 OH248197 6.357 5.899 4.177 -0.4660 -0.0836 -0.0254 +46045TIP3 H148198 6.395 5.958 4.242 -0.0874 -0.8944 0.5074 +46045TIP3 H248199 6.271 5.936 4.157 -0.9066 -0.2176 1.4982 +46046TIP3 OH248200 3.419 10.552 0.449 -0.7491 -0.1698 0.2428 +46046TIP3 H148201 3.363 10.546 0.526 -0.5190 0.4316 0.4563 +46046TIP3 H248202 3.400 10.638 0.411 0.3999 0.2614 0.6092 +46047TIP3 OH248203 9.717 2.232 20.738 -0.6188 -0.4254 0.5236 +46047TIP3 H148204 9.631 2.268 20.759 -0.4762 -0.1512 0.6445 +46047TIP3 H248205 9.737 2.174 20.811 0.3033 1.2576 1.6980 +46048TIP3 OH248206 0.411 3.120 20.342 0.8983 0.2341 -0.0011 +46048TIP3 H148207 0.378 3.030 20.353 -1.4730 1.0619 0.1099 +46048TIP3 H248208 0.381 3.166 20.421 1.1532 1.3778 -0.5621 +46049TIP3 OH248209 4.480 1.411 2.937 -0.1124 0.4564 -0.3943 +46049TIP3 H148210 4.474 1.371 3.024 -0.3990 -0.0004 -0.6206 +46049TIP3 H248211 4.390 1.414 2.906 -0.2558 2.3884 0.0960 +46050TIP3 OH248212 1.206 0.426 19.051 0.3631 -0.4369 -0.0501 +46050TIP3 H148213 1.286 0.478 19.057 -0.1106 0.1756 1.4022 +46050TIP3 H248214 1.161 0.441 19.134 -0.2649 -2.4187 0.0364 +46051TIP3 OH248215 9.447 2.285 19.018 0.1118 0.4117 -0.2983 +46051TIP3 H148216 9.461 2.195 18.991 0.6647 0.5332 -0.4214 +46051TIP3 H248217 9.352 2.293 19.026 0.1181 -0.7844 1.7887 +46052TIP3 OH248218 0.763 1.688 1.905 -0.5096 -0.7143 0.1024 +46052TIP3 H148219 0.700 1.717 1.971 -1.7792 -2.7202 -0.1122 +46052TIP3 H248220 0.829 1.641 1.955 -1.2417 -1.8589 0.0427 +46053TIP3 OH248221 7.741 9.420 1.492 -0.2282 0.1137 0.4749 +46053TIP3 H148222 7.819 9.471 1.509 -1.3149 2.0382 -0.0326 +46053TIP3 H248223 7.720 9.437 1.400 -0.7181 -1.1612 0.3204 +46054TIP3 OH248224 5.005 11.363 21.816 0.1792 -0.7026 -0.3678 +46054TIP3 H148225 5.031 11.353 21.908 -0.4931 -2.6874 -0.3467 +46054TIP3 H248226 5.050 11.292 21.771 0.1474 -0.0094 -1.5138 +46055TIP3 OH248227 5.160 0.954 1.675 0.2692 -0.1289 -0.6166 +46055TIP3 H148228 5.188 0.904 1.751 1.6234 -0.5532 -1.3640 +46055TIP3 H248229 5.068 0.930 1.663 0.0970 -0.2167 0.7297 +46056TIP3 OH248230 3.755 0.396 21.113 0.1219 -0.3840 -0.6823 +46056TIP3 H148231 3.763 0.303 21.135 -0.5819 -0.2392 0.2886 +46056TIP3 H248232 3.662 0.409 21.095 -0.0845 0.4308 0.7782 +46057TIP3 OH248233 0.452 1.620 19.088 0.2725 0.4135 -0.2937 +46057TIP3 H148234 0.536 1.577 19.070 0.6159 1.2216 -0.7106 +46057TIP3 H248235 0.388 1.550 19.085 1.1333 -0.5542 1.9552 +46058TIP3 OH248236 10.960 9.097 0.223 -0.1790 -0.3558 -0.2529 +46058TIP3 H148237 11.037 9.044 0.245 0.1201 -1.0070 -2.5991 +46058TIP3 H248238 10.932 9.134 0.307 1.5273 -1.6431 0.9690 +46059TIP3 OH248239 4.559 6.481 0.738 -0.5803 -0.0564 0.0291 +46059TIP3 H148240 4.549 6.551 0.673 -0.3912 -1.1110 -1.1825 +46059TIP3 H248241 4.488 6.496 0.801 -1.6112 0.2293 -1.1586 +46060TIP3 OH248242 2.037 4.979 20.445 0.4219 0.3116 0.3262 +46060TIP3 H148243 1.986 5.057 20.423 1.7247 0.6599 -1.6602 +46060TIP3 H248244 2.030 4.923 20.368 0.9132 -0.8023 1.0677 +46061TIP3 OH248245 3.252 6.039 12.511 -1.0102 -0.2870 0.6684 +46061TIP3 H148246 3.247 5.989 12.430 -0.4450 -0.4043 0.7010 +46061TIP3 H248247 3.172 6.093 12.511 -1.0272 -0.3022 0.0494 +46062TIP3 OH248248 2.914 3.413 20.935 -0.1923 0.1062 -0.1038 +46062TIP3 H148249 2.989 3.355 20.951 -0.8325 -0.5441 0.6351 +46062TIP3 H248250 2.854 3.361 20.883 -0.5050 0.3145 0.0417 +46063TIP3 OH248251 6.349 4.240 3.623 0.2957 -0.4350 -0.6272 +46063TIP3 H148252 6.356 4.325 3.666 1.5219 -1.0472 0.4749 +46063TIP3 H248253 6.298 4.257 3.544 1.0930 1.4595 -0.7936 +46064TIP3 OH248254 10.617 9.806 3.287 0.3332 -0.5309 0.0442 +46064TIP3 H148255 10.549 9.873 3.276 0.5138 -0.5051 -1.0151 +46064TIP3 H248256 10.693 9.841 3.240 0.7275 -1.0552 0.2897 +46065TIP3 OH248257 7.951 8.368 0.363 -0.1374 0.2780 0.1754 +46065TIP3 H148258 8.020 8.334 0.306 0.8223 1.5158 0.5843 +46065TIP3 H248259 7.946 8.305 0.435 1.3781 0.7812 0.7448 +46066TIP3 OH248260 10.590 7.081 18.941 0.5148 -0.7488 0.3797 +46066TIP3 H148261 10.555 7.023 19.008 0.1821 -1.6493 -0.5424 +46066TIP3 H248262 10.582 7.031 18.860 -0.0376 0.6840 -0.4958 +46067TIP3 OH248263 2.813 4.332 10.971 0.1519 0.0378 -0.3955 +46067TIP3 H148264 2.742 4.296 11.024 -1.1533 -0.1284 -2.1699 +46067TIP3 H248265 2.773 4.404 10.923 1.3239 0.2566 -1.0833 +46068TIP3 OH248266 8.560 3.621 0.701 -0.0613 -0.6006 -0.6875 +46068TIP3 H148267 8.466 3.634 0.695 0.0586 0.2773 -0.8929 +46068TIP3 H248268 8.576 3.602 0.793 -0.2933 0.6516 -0.3708 +46069TIP3 OH248269 1.554 5.893 0.040 0.5949 -0.0218 0.0725 +46069TIP3 H148270 1.516 5.949 -0.028 -0.1621 -1.2516 -0.5486 +46069TIP3 H248271 1.616 5.950 0.086 -0.5024 1.4647 -0.2163 +46070TIP3 OH248272 9.419 10.561 0.100 0.0795 1.0977 -0.1616 +46070TIP3 H148273 9.495 10.552 0.158 0.3412 0.1942 -0.6305 +46070TIP3 H248274 9.386 10.472 0.089 0.4677 1.1418 -1.9633 +46071TIP3 OH248275 3.560 0.560 0.069 -0.0978 -0.2120 -0.1077 +46071TIP3 H148276 3.523 0.532 -0.015 -0.9880 -0.7166 0.4375 +46071TIP3 H248277 3.484 0.592 0.119 0.5085 0.6418 0.2889 +46072TIP3 OH248278 9.572 3.655 20.549 0.8931 -0.2195 0.3449 +46072TIP3 H148279 9.476 3.659 20.558 0.8370 1.3181 -0.7011 +46072TIP3 H248280 9.591 3.562 20.540 -0.5411 -0.5162 0.1493 +46073TIP3 OH248281 3.236 7.127 1.973 -0.8421 0.4823 -0.1013 +46073TIP3 H148282 3.196 7.115 2.059 -0.9435 1.2754 -0.0290 +46073TIP3 H248283 3.249 7.038 1.939 -2.0564 0.2044 0.1421 +46074TIP3 OH248284 10.076 5.647 21.165 1.0599 1.1268 0.1510 +46074TIP3 H148285 10.158 5.676 21.125 1.9323 -1.3586 -0.0542 +46074TIP3 H248286 10.103 5.603 21.245 -0.0914 0.5723 0.2577 +46075TIP3 OH248287 4.416 9.676 0.425 -0.6618 -0.2674 -0.2277 +46075TIP3 H148288 4.352 9.719 0.481 -1.7381 1.0210 -2.3130 +46075TIP3 H248289 4.488 9.739 0.418 -1.0603 0.0989 -1.1873 +46076TIP3 OH248290 10.822 2.132 0.380 0.0486 0.3209 -0.4417 +46076TIP3 H148291 10.916 2.115 0.386 0.0883 0.6453 -0.1710 +46076TIP3 H248292 10.793 2.078 0.306 0.4084 0.0657 -0.3993 +46077TIP3 OH248293 2.341 1.636 8.566 -0.2718 0.1223 -0.2377 +46077TIP3 H148294 2.285 1.564 8.536 0.7587 -0.4894 -0.7832 +46077TIP3 H248295 2.430 1.608 8.542 0.1592 1.5547 -0.4221 +46078TIP3 OH248296 1.466 2.012 3.821 0.8775 -0.9864 0.1034 +46078TIP3 H148297 1.400 2.016 3.890 -1.1984 -1.3075 -1.7687 +46078TIP3 H248298 1.525 1.941 3.848 0.0637 -1.1606 1.4800 +46079TIP3 OH248299 7.260 7.151 22.336 -0.4448 0.5425 0.1704 +46079TIP3 H148300 7.245 7.203 22.258 1.2405 1.1960 0.2465 +46079TIP3 H248301 7.355 7.140 22.340 -0.6611 -1.5425 0.8139 +46080TIP3 OH248302 5.186 2.264 3.295 -0.5154 0.1687 -0.6731 +46080TIP3 H148303 5.119 2.203 3.265 -0.1887 -0.5750 0.0727 +46080TIP3 H248304 5.168 2.276 3.388 -1.0882 1.8893 -0.9594 +46081TIP3 OH248305 6.015 6.499 20.942 0.6396 0.1221 0.5483 +46081TIP3 H148306 6.084 6.449 20.898 1.0730 0.4912 0.8091 +46081TIP3 H248307 5.941 6.437 20.947 0.6327 0.0163 -0.5381 +46082TIP3 OH248308 7.585 9.025 2.909 0.0862 -0.5712 -0.1778 +46082TIP3 H148309 7.493 9.000 2.897 -0.2013 0.5071 -0.3978 +46082TIP3 H248310 7.596 9.101 2.852 0.8992 -0.2018 0.4524 +46083TIP3 OH248311 8.887 3.136 21.643 0.6638 -0.1913 -0.0999 +46083TIP3 H148312 8.975 3.173 21.636 0.3431 0.5828 -0.1733 +46083TIP3 H248313 8.881 3.075 21.569 1.5489 -1.1680 0.6038 +46084TIP3 OH248314 7.455 1.988 21.444 -0.0684 -0.1748 -0.3892 +46084TIP3 H148315 7.406 2.004 21.525 2.1632 0.8716 0.8387 +46084TIP3 H248316 7.447 1.893 21.430 0.4493 -0.5795 1.7315 +46085TIP3 OH248317 11.392 9.992 20.333 0.1854 -0.6161 0.2822 +46085TIP3 H148318 11.312 10.004 20.283 1.2823 2.5843 -0.9835 +46085TIP3 H248319 11.375 10.034 20.417 0.8874 1.4035 -0.5180 +46086TIP3 OH248320 10.678 6.942 18.323 0.1633 0.2734 -0.5162 +46086TIP3 H148321 10.699 7.003 18.394 -0.5432 -0.5165 0.3869 +46086TIP3 H248322 10.613 6.989 18.271 -1.1300 -0.0581 0.7394 +46087TIP3 OH248323 2.372 5.054 21.800 -0.3504 0.0940 0.2106 +46087TIP3 H148324 2.412 5.097 21.875 -0.1976 0.0230 0.1714 +46087TIP3 H248325 2.304 4.998 21.838 0.2325 -0.5213 0.3641 +46088TIP3 OH248326 4.314 9.972 2.187 -0.0432 -0.3994 0.0917 +46088TIP3 H148327 4.323 10.004 2.277 -0.2457 -0.4944 0.1448 +46088TIP3 H248328 4.220 9.963 2.174 -0.1265 1.2926 -0.7176 +46089TIP3 OH248329 5.652 7.942 19.469 -0.5841 -0.3593 0.3899 +46089TIP3 H148330 5.693 8.028 19.483 -0.4261 -0.4085 0.2271 +46089TIP3 H248331 5.561 7.962 19.448 -0.6892 -0.2560 0.9165 +46090TIP3 OH248332 1.684 2.028 0.261 -0.3355 0.4379 0.4064 +46090TIP3 H148333 1.738 2.053 0.336 0.2087 0.7618 -0.0885 +46090TIP3 H248334 1.704 2.093 0.194 0.2013 -0.6251 -0.4949 +46091TIP3 OH248335 8.913 2.399 3.849 0.2271 -0.3493 -0.0405 +46091TIP3 H148336 8.871 2.313 3.852 0.0971 -0.2516 1.3718 +46091TIP3 H248337 9.007 2.379 3.847 0.2487 -0.5415 1.5703 +46092TIP3 OH248338 6.137 6.250 3.146 -0.2868 -0.0835 0.7865 +46092TIP3 H148339 6.135 6.206 3.231 -1.9501 -0.1812 0.7258 +46092TIP3 H248340 6.088 6.193 3.088 0.8204 -0.0131 -0.2691 +46093TIP3 OH248341 9.983 6.518 18.537 -0.0283 0.0763 0.1240 +46093TIP3 H148342 9.903 6.476 18.570 -0.1968 1.5387 1.6934 +46093TIP3 H248343 10.054 6.469 18.579 -0.1710 0.2409 0.5600 +46094TIP3 OH248344 4.073 11.407 0.417 -0.0738 0.5532 -0.2930 +46094TIP3 H148345 4.147 11.354 0.443 -0.1304 0.7576 0.3069 +46094TIP3 H248346 4.005 11.387 0.482 -0.0598 1.4211 0.0089 +46095TIP3 OH248347 6.084 8.007 19.270 -0.1656 -0.6236 0.1775 +46095TIP3 H148348 6.085 7.939 19.338 1.8420 -0.1101 0.7223 +46095TIP3 H248349 6.021 8.072 19.302 1.0388 -0.1950 1.7969 +46096TIP3 OH248350 3.940 10.244 1.249 0.5337 0.1983 0.2080 +46096TIP3 H148351 3.969 10.235 1.340 0.9415 1.0030 0.1651 +46096TIP3 H248352 4.016 10.279 1.203 -0.8041 3.6896 0.3478 +46097TIP3 OH248353 10.972 4.912 22.012 -0.3006 -0.5273 0.1344 +46097TIP3 H148354 10.980 4.993 21.962 -1.0339 -0.2760 0.4058 +46097TIP3 H248355 11.032 4.923 22.085 -1.0442 0.1553 0.6576 +46098TIP3 OH248356 0.544 5.205 0.952 -0.1108 0.0120 0.2527 +46098TIP3 H148357 0.629 5.205 0.908 0.0032 -0.9515 0.4549 +46098TIP3 H248358 0.549 5.279 1.013 -0.1884 1.2205 -1.1593 +46099TIP3 OH248359 4.796 2.129 19.689 -0.3349 -0.1725 0.2423 +46099TIP3 H148360 4.783 2.155 19.597 0.9184 -1.8780 -0.4758 +46099TIP3 H248361 4.846 2.201 19.727 0.4204 -0.0956 -0.8420 +46100TIP3 OH248362 7.623 2.972 20.332 -0.2549 -0.3309 0.1323 +46100TIP3 H148363 7.674 2.941 20.257 -1.4010 -1.4960 -0.2206 +46100TIP3 H248364 7.686 2.981 20.403 0.6372 -0.4592 -0.6303 +46101TIP3 OH248365 1.971 10.012 18.388 0.5829 0.3187 -0.4159 +46101TIP3 H148366 1.970 9.996 18.482 1.6181 3.3977 0.2035 +46101TIP3 H248367 1.882 9.992 18.360 0.6243 -2.0858 0.8613 +46102TIP3 OH248368 9.873 10.303 19.316 -0.2322 -0.1866 0.1170 +46102TIP3 H148369 9.842 10.299 19.406 -0.2630 1.1399 0.1755 +46102TIP3 H248370 9.800 10.267 19.264 -0.9127 0.6375 0.4775 +46103TIP3 OH248371 8.853 8.586 2.483 0.5651 0.0767 0.1025 +46103TIP3 H148372 8.803 8.618 2.558 -0.2716 1.6160 -1.0517 +46103TIP3 H248373 8.941 8.623 2.497 0.1733 1.1369 -0.1122 +46104TIP3 OH248374 3.162 5.331 0.906 0.4780 -0.0366 0.1245 +46104TIP3 H148375 3.101 5.329 0.980 -0.5406 0.5106 -0.6762 +46104TIP3 H248376 3.240 5.286 0.939 -0.1366 -0.2592 1.3610 +46105TIP3 OH248377 0.353 6.138 19.680 0.0455 0.2680 -0.7715 +46105TIP3 H148378 0.442 6.146 19.644 -0.5871 -0.7450 -2.6728 +46105TIP3 H248379 0.366 6.097 19.766 1.4243 0.1544 -1.0112 +46106TIP3 OH248380 6.669 11.390 3.413 -0.1887 0.1099 -0.1015 +46106TIP3 H148381 6.646 11.401 3.505 -0.5752 0.7490 -0.2710 +46106TIP3 H248382 6.595 11.427 3.365 -0.1537 -0.5391 -0.6747 +46107TIP3 OH248383 8.251 3.710 21.065 0.1392 0.2234 0.2167 +46107TIP3 H148384 8.246 3.666 20.981 -0.4161 -0.6553 0.7019 +46107TIP3 H248385 8.311 3.783 21.050 0.3222 -0.1329 -0.8427 +46108TIP3 OH248386 1.852 9.096 21.150 -0.1092 0.3543 0.0172 +46108TIP3 H148387 1.885 9.015 21.189 -1.1244 -0.2156 -0.2582 +46108TIP3 H248388 1.807 9.141 21.222 -1.6658 -0.5237 -0.3518 +46109TIP3 OH248389 10.858 4.603 18.936 -0.1041 0.0647 -0.2965 +46109TIP3 H148390 10.904 4.685 18.948 -0.4734 0.5450 -1.8586 +46109TIP3 H248391 10.768 4.621 18.962 0.1350 -0.3012 0.8300 +46110TIP3 OH248392 7.602 0.838 19.880 -0.3895 0.1725 -0.1735 +46110TIP3 H148393 7.590 0.910 19.818 -1.9022 0.5393 0.4968 +46110TIP3 H248394 7.615 0.761 19.825 -2.0855 0.4212 -1.0077 +46111TIP3 OH248395 1.719 10.989 3.550 0.5433 -0.1064 -0.0841 +46111TIP3 H148396 1.769 11.048 3.495 1.8810 -0.4240 0.7454 +46111TIP3 H248397 1.784 10.951 3.610 -0.5220 -1.2951 0.3638 +46112TIP3 OH248398 5.214 10.392 0.430 0.3257 -0.2478 -0.0878 +46112TIP3 H148399 5.292 10.445 0.446 0.1525 0.4008 -1.2686 +46112TIP3 H248400 5.142 10.455 0.427 -0.2500 -0.8273 0.8710 +46113TIP3 OH248401 10.133 3.782 19.702 -0.2019 -0.0872 0.4682 +46113TIP3 H148402 10.047 3.759 19.667 0.9137 -2.6621 -0.8761 +46113TIP3 H248403 10.144 3.875 19.680 -1.7216 -0.2769 -1.3563 +46114TIP3 OH248404 0.906 2.196 22.179 -0.3706 0.2905 0.7977 +46114TIP3 H148405 0.917 2.239 22.094 4.6701 0.7232 1.3943 +46114TIP3 H248406 0.870 2.110 22.157 -0.0556 0.7200 -1.7136 +46115TIP3 OH248407 6.233 8.016 0.602 0.3491 -0.6223 -0.1111 +46115TIP3 H148408 6.323 7.985 0.614 0.4584 0.4692 2.4641 +46115TIP3 H248409 6.241 8.087 0.538 1.5833 0.4059 1.1103 +46116TIP3 OH248410 5.196 0.542 22.090 0.2510 -0.2621 0.2486 +46116TIP3 H148411 5.139 0.505 22.158 -0.1718 1.0432 0.6259 +46116TIP3 H248412 5.205 0.471 22.026 -2.9119 -0.1179 -0.5388 +46117TIP3 OH248413 5.460 10.892 21.061 0.3792 0.0020 -0.3393 +46117TIP3 H148414 5.442 10.853 20.976 0.7281 -0.0849 -0.3736 +46117TIP3 H248415 5.497 10.820 21.113 1.7764 0.4669 -0.6496 +46118TIP3 OH248416 1.855 3.863 2.396 0.6631 0.5113 -0.4884 +46118TIP3 H148417 1.895 3.926 2.336 -0.0414 0.9651 -0.5026 +46118TIP3 H248418 1.893 3.779 2.372 0.6772 0.7479 -1.3204 +46119TIP3 OH248419 0.096 3.327 2.506 -0.4529 0.4317 -0.1567 +46119TIP3 H148420 0.134 3.276 2.577 -3.9105 -1.8391 0.3048 +46119TIP3 H248421 0.129 3.287 2.426 -0.5757 -0.4200 0.2096 +46120TIP3 OH248422 3.565 4.185 2.747 -0.8415 -0.1915 0.8913 +46120TIP3 H148423 3.650 4.212 2.712 -0.2394 -1.1320 1.5875 +46120TIP3 H248424 3.510 4.170 2.669 0.0998 -1.0596 0.3710 +46121TIP3 OH248425 10.268 5.868 22.126 0.3669 0.6467 0.0455 +46121TIP3 H148426 10.317 5.817 22.191 0.8782 0.8265 -0.1911 +46121TIP3 H248427 10.328 5.938 22.100 -0.7847 2.1996 1.3256 +46122TIP3 OH248428 6.964 9.757 2.802 -0.0405 0.2145 0.4086 +46122TIP3 H148429 6.920 9.771 2.718 0.0288 0.8945 0.4786 +46122TIP3 H248430 7.051 9.793 2.789 -0.1636 0.7025 0.8980 +46123TIP3 OH248431 1.136 3.538 20.886 -0.4299 -0.0029 -0.1234 +46123TIP3 H148432 1.078 3.475 20.844 -0.8312 -0.8141 1.5847 +46123TIP3 H248433 1.093 3.560 20.968 0.5205 1.2346 0.0824 +46124TIP3 OH248434 7.924 2.244 2.214 0.5894 0.0987 -0.7417 +46124TIP3 H148435 7.834 2.242 2.245 0.0465 -0.6070 -2.2678 +46124TIP3 H248436 7.946 2.337 2.209 -0.4626 0.3219 -1.4483 +46125TIP3 OH248437 0.469 2.909 20.543 -0.4888 0.3462 0.5995 +46125TIP3 H148438 0.404 2.945 20.604 1.0292 1.8434 1.4470 +46125TIP3 H248439 0.516 2.843 20.594 -0.1906 0.5406 0.5814 +46126TIP3 OH248440 8.840 2.422 22.033 -0.2909 -0.2460 0.0386 +46126TIP3 H148441 8.802 2.477 22.102 -0.7248 -0.4743 -0.0101 +46126TIP3 H248442 8.857 2.339 22.077 -0.9881 -0.5393 -0.2307 +46127TIP3 OH248443 1.253 4.451 21.113 -0.1928 -0.3592 0.5077 +46127TIP3 H148444 1.285 4.541 21.114 1.2456 -0.7614 -1.8866 +46127TIP3 H248445 1.261 4.423 21.022 -3.4191 -1.9785 0.5611 +46128TIP3 OH248446 3.712 4.729 2.681 0.0688 0.3844 0.1591 +46128TIP3 H148447 3.731 4.793 2.749 0.6741 1.2108 -0.7465 +46128TIP3 H248448 3.647 4.771 2.625 0.1036 0.0071 -0.1744 +46129TIP3 OH248449 5.581 8.975 19.796 0.2216 0.2171 -0.3669 +46129TIP3 H148450 5.580 8.880 19.779 -1.5335 0.3414 -1.1243 +46129TIP3 H248451 5.525 9.012 19.728 -0.9502 1.5684 1.2656 +46130TIP3 OH248452 11.119 5.028 1.047 0.0233 -0.3956 0.0863 +46130TIP3 H148453 11.120 4.938 1.015 -1.1749 -0.2551 -0.3844 +46130TIP3 H248454 11.143 5.081 0.971 0.3569 -0.2873 0.2659 +46131TIP3 OH248455 10.866 4.838 21.528 -0.2903 -0.7051 -0.7551 +46131TIP3 H148456 10.782 4.817 21.568 0.8651 -1.4543 1.4935 +46131TIP3 H248457 10.901 4.910 21.582 0.9411 -1.1232 -0.9542 +46132TIP3 OH248458 7.301 1.032 21.951 0.0007 0.2375 -0.2721 +46132TIP3 H148459 7.226 0.994 21.995 0.0330 1.7012 1.1512 +46132TIP3 H248460 7.264 1.083 21.879 -0.0194 -2.6101 -2.4711 +46133TIP3 OH248461 9.708 5.969 19.623 -0.1728 0.2773 0.1277 +46133TIP3 H148462 9.798 5.937 19.613 0.4874 2.0336 0.0931 +46133TIP3 H248463 9.718 6.055 19.663 -1.9237 0.0403 1.1598 +46134TIP3 OH248464 4.193 9.306 2.868 0.3374 0.3706 -0.3283 +46134TIP3 H148465 4.177 9.377 2.930 -1.3703 -0.5575 0.3825 +46134TIP3 H248466 4.128 9.239 2.891 2.4414 -1.8368 -0.3371 +46135TIP3 OH248467 4.995 7.866 2.908 0.3524 0.1296 0.2545 +46135TIP3 H148468 5.026 7.776 2.893 -1.3988 -0.2436 -1.6521 +46135TIP3 H248469 5.027 7.915 2.832 0.5277 0.9335 0.8321 +46136TIP3 OH248470 5.754 6.080 2.771 0.1080 0.4500 -0.2577 +46136TIP3 H148471 5.668 6.103 2.736 0.9310 -0.0002 -2.7919 +46136TIP3 H248472 5.816 6.126 2.714 1.5759 0.9658 1.6672 +46137TIP3 OH248473 1.099 7.366 0.409 -0.2297 -0.0832 -0.0306 +46137TIP3 H148474 1.112 7.319 0.326 -1.8583 0.8267 -0.8420 +46137TIP3 H248475 1.183 7.359 0.454 0.8785 -0.1373 -2.0063 +46138TIP3 OH248476 0.935 1.317 0.445 0.3062 0.4291 0.2202 +46138TIP3 H148477 0.964 1.337 0.534 -0.2044 -1.8104 0.9639 +46138TIP3 H248478 0.997 1.250 0.414 -2.0408 -2.1242 0.6558 +46139TIP3 OH248479 7.147 6.515 20.284 -0.5135 0.4776 -0.1654 +46139TIP3 H148480 7.243 6.512 20.290 -0.5769 -0.2707 0.6248 +46139TIP3 H248481 7.123 6.597 20.326 -0.2243 0.6578 -0.3466 +46140TIP3 OH248482 0.144 8.370 0.077 -0.0372 -0.3928 0.0990 +46140TIP3 H148483 0.083 8.402 0.010 1.6078 -2.5851 -2.6755 +46140TIP3 H248484 0.088 8.320 0.137 -1.3738 0.3259 -0.4914 +46141TIP3 OH248485 1.757 7.090 2.547 -0.0470 -0.3772 -0.4629 +46141TIP3 H148486 1.718 7.013 2.506 0.5521 -0.3708 -1.0562 +46141TIP3 H248487 1.828 7.115 2.489 0.2282 0.1931 0.1062 +46142TIP3 OH248488 5.113 11.306 0.248 0.4775 -0.7037 -0.1094 +46142TIP3 H148489 5.098 11.224 0.201 -0.2838 -0.8789 0.4198 +46142TIP3 H248490 5.118 11.281 0.340 -1.8428 0.0597 0.2786 +46143TIP3 OH248491 1.245 4.004 1.451 -0.4282 0.1544 -0.0080 +46143TIP3 H148492 1.232 3.985 1.358 -0.3758 -0.0246 0.0198 +46143TIP3 H248493 1.336 4.034 1.457 -1.4108 3.6908 -0.5619 +46144TIP3 OH248494 2.159 5.204 0.979 -0.1234 -0.1936 0.4905 +46144TIP3 H148495 2.104 5.249 1.043 1.4934 -0.0025 1.7928 +46144TIP3 H248496 2.241 5.187 1.025 0.6838 -1.0636 -1.1871 +46145TIP3 OH248497 1.935 8.822 2.848 0.4777 -0.1962 0.1710 +46145TIP3 H148498 1.973 8.909 2.864 0.0010 0.1105 -0.3248 +46145TIP3 H248499 1.866 8.838 2.783 0.7689 -1.0269 -0.3605 +46146TIP3 OH248500 9.825 10.800 0.606 0.1914 -0.3783 -0.3136 +46146TIP3 H148501 9.843 10.870 0.669 0.2758 -0.4745 -0.2301 +46146TIP3 H248502 9.799 10.726 0.661 0.3538 -0.4902 -0.3877 +46147TIP3 OH248503 2.003 5.639 2.834 -0.6887 0.0707 -0.0589 +46147TIP3 H148504 2.005 5.554 2.878 -0.5748 -0.3729 -0.9131 +46147TIP3 H248505 2.064 5.693 2.884 -1.3138 -0.1137 0.9431 +46148TIP3 OH248506 1.124 1.017 21.924 -0.1350 -0.3003 0.0236 +46148TIP3 H148507 1.100 0.925 21.933 1.3536 -0.6823 0.3408 +46148TIP3 H248508 1.065 1.051 21.856 -0.0557 -1.7376 -0.7940 +46149TIP3 OH248509 4.423 8.054 21.860 0.4732 -0.2244 -0.3243 +46149TIP3 H148510 4.421 8.023 21.951 0.6357 0.2256 -0.1617 +46149TIP3 H248511 4.478 7.991 21.814 2.7114 1.0174 0.4790 +46150TIP3 OH248512 5.399 3.147 19.923 -0.1517 0.1223 -0.2221 +46150TIP3 H148513 5.417 3.238 19.900 -0.6893 -0.1007 -1.5903 +46150TIP3 H248514 5.395 3.148 20.019 1.1544 1.2737 -0.1383 +46151TIP3 OH248515 6.263 0.402 0.417 -0.1455 0.3428 -0.1324 +46151TIP3 H148516 6.220 0.488 0.414 -0.9424 -0.0765 -1.3904 +46151TIP3 H248517 6.350 0.417 0.380 0.8865 1.1892 2.3894 +46152TIP3 OH248518 1.783 4.249 19.504 0.1631 -0.2437 0.0899 +46152TIP3 H148519 1.854 4.214 19.558 0.8776 1.4143 0.2941 +46152TIP3 H248520 1.774 4.340 19.533 -1.5939 -0.2297 -0.4149 +46153TIP3 OH248521 5.281 4.222 2.163 0.6973 -0.1307 -0.0899 +46153TIP3 H148522 5.327 4.150 2.207 -1.4819 -0.4573 1.8009 +46153TIP3 H248523 5.203 4.182 2.125 0.7010 0.8360 -1.1816 +46154TIP3 OH248524 0.718 11.341 18.979 -0.5116 0.0112 0.5632 +46154TIP3 H148525 0.639 11.395 18.982 -0.4999 0.0433 0.2905 +46154TIP3 H248526 0.763 11.368 18.899 0.6328 1.1684 1.5568 +46155TIP3 OH248527 7.083 1.438 21.563 0.0535 -0.4123 -0.2322 +46155TIP3 H148528 7.154 1.499 21.580 -0.6676 1.0162 -2.0177 +46155TIP3 H248529 7.004 1.493 21.560 -0.7139 -1.5077 -1.1750 +46156TIP3 OH248530 1.323 9.286 20.682 -0.2953 0.3597 -0.1343 +46156TIP3 H148531 1.326 9.312 20.590 1.3983 2.4196 0.4311 +46156TIP3 H248532 1.342 9.192 20.680 -0.0017 0.4135 -1.8629 +46157TIP3 OH248533 1.416 4.023 2.517 -0.3149 0.1841 0.3600 +46157TIP3 H148534 1.336 4.051 2.471 -0.4378 -1.4559 -0.5176 +46157TIP3 H248535 1.401 4.047 2.608 -0.5182 2.6036 -0.2353 +46158TIP3 OH248536 2.168 4.480 20.724 -0.0638 -0.2838 0.0077 +46158TIP3 H148537 2.096 4.527 20.765 1.1151 1.3735 0.3083 +46158TIP3 H248538 2.243 4.498 20.780 1.2242 0.5786 -1.8647 +46159TIP3 OH248539 3.281 3.273 22.380 0.7363 0.1618 0.5654 +46159TIP3 H148540 3.354 3.214 22.363 0.5633 0.0641 0.1431 +46159TIP3 H248541 3.220 3.258 22.307 -0.1156 -0.3872 1.3699 +46160TIP3 OH248542 1.519 6.527 22.102 -0.1681 0.1461 -0.0134 +46160TIP3 H148543 1.432 6.528 22.143 0.3160 -0.1536 1.0500 +46160TIP3 H248544 1.575 6.575 22.163 0.6079 -0.4587 -0.2348 +46161TIP3 OH248545 1.833 6.990 21.288 0.5908 -0.4891 0.3024 +46161TIP3 H148546 1.773 7.023 21.221 1.2407 -0.2386 -0.1666 +46161TIP3 H248547 1.907 6.955 21.239 0.6528 -1.1678 0.8587 +46162TIP3 OH248548 0.559 4.912 1.602 0.2876 0.3041 -0.9728 +46162TIP3 H148549 0.646 4.892 1.638 -0.1628 1.6801 1.0401 +46162TIP3 H248550 0.510 4.948 1.676 -2.3151 -1.2199 -1.8169 +46163TIP3 OH248551 0.843 0.273 19.426 0.3187 0.1059 -0.0180 +46163TIP3 H148552 0.762 0.224 19.417 0.6748 -0.4116 -0.5626 +46163TIP3 H248553 0.894 0.225 19.491 0.1324 0.5134 0.4330 +46164TIP3 OH248554 11.092 4.688 1.818 0.2987 -0.1887 0.1928 +46164TIP3 H148555 11.127 4.776 1.827 1.2852 -0.5536 0.0474 +46164TIP3 H248556 11.158 4.641 1.767 0.1820 -1.2302 0.9697 +46165TIP3 OH248557 3.452 7.003 2.668 -0.4013 0.1016 -0.3348 +46165TIP3 H148558 3.404 6.934 2.713 -1.8308 -0.5198 -2.6563 +46165TIP3 H248559 3.410 7.084 2.697 1.7011 0.2098 2.9061 +46166TIP3 OH248560 3.233 3.914 3.058 0.1638 0.1067 -0.6903 +46166TIP3 H148561 3.206 3.939 3.146 1.5943 -0.7796 0.0436 +46166TIP3 H248562 3.255 3.821 3.065 2.0000 0.4377 -1.5171 +46167TIP3 OH248563 3.390 1.494 2.788 0.3785 -0.0884 0.3453 +46167TIP3 H148564 3.336 1.419 2.764 0.1060 -0.3195 1.6100 +46167TIP3 H248565 3.440 1.514 2.708 0.4957 -1.6284 -0.0014 +46168TIP3 OH248566 11.346 2.206 20.895 -0.0127 0.9730 -0.2513 +46168TIP3 H148567 11.268 2.240 20.938 -0.9257 0.0920 -1.1455 +46168TIP3 H248568 11.313 2.141 20.833 1.4297 0.6254 -0.7041 +46169TIP3 OH248569 1.169 3.978 18.697 -0.1335 -0.3784 -0.0653 +46169TIP3 H148570 1.208 3.938 18.619 -1.1518 0.9860 -1.3148 +46169TIP3 H248571 1.075 3.968 18.685 -0.3176 0.2017 0.8015 +46170TIP3 OH248572 10.585 8.080 19.780 -0.4562 0.2410 0.4358 +46170TIP3 H148573 10.656 8.016 19.788 -1.2588 -0.5868 1.1379 +46170TIP3 H248574 10.626 8.156 19.738 0.6116 -0.5701 -0.0277 +46171TIP3 OH248575 5.835 7.138 22.535 0.0933 -0.2869 -0.2786 +46171TIP3 H148576 5.923 7.145 22.572 -0.2349 -0.8223 0.6127 +46171TIP3 H248577 5.850 7.131 22.440 1.0038 -0.3686 -0.1364 +46172TIP3 OH248578 9.069 1.539 19.956 0.1241 -0.0584 0.7280 +46172TIP3 H148579 9.054 1.632 19.970 0.4724 0.2280 -0.6052 +46172TIP3 H248580 8.982 1.501 19.946 0.0154 0.6951 -1.8180 +46173TIP3 OH248581 6.305 5.163 2.297 -0.7186 0.1861 0.0760 +46173TIP3 H148582 6.357 5.241 2.315 -1.8439 0.8044 0.7620 +46173TIP3 H248583 6.215 5.187 2.322 -1.4110 -0.7237 -1.3693 +46174TIP3 OH248584 7.933 1.802 21.353 0.0803 -0.0224 0.3509 +46174TIP3 H148585 7.944 1.731 21.415 1.9346 0.9753 1.2610 +46174TIP3 H248586 7.868 1.771 21.291 2.1440 -3.2773 -0.4024 +46175TIP3 OH248587 2.173 4.066 21.767 -0.0071 0.0432 -0.4087 +46175TIP3 H148588 2.185 4.034 21.856 0.3532 0.0080 -0.4670 +46175TIP3 H248589 2.094 4.023 21.736 -0.1454 0.0736 -0.0968 +46176TIP3 OH248590 3.269 3.588 19.789 0.1226 -0.1193 -0.0194 +46176TIP3 H148591 3.282 3.588 19.884 0.4788 -0.8501 -0.0657 +46176TIP3 H248592 3.174 3.600 19.778 -0.0565 -0.9863 0.4587 +46177TIP3 OH248593 7.935 9.705 0.999 0.2301 -0.4850 0.1446 +46177TIP3 H148594 8.019 9.751 1.010 0.4378 -0.7876 -0.1373 +46177TIP3 H248595 7.956 9.613 1.014 -0.2822 -0.4419 1.1822 +46178TIP3 OH248596 2.353 1.058 0.025 0.1892 -0.5441 0.0752 +46178TIP3 H148597 2.412 1.026 0.093 -0.8063 0.3154 1.4153 +46178TIP3 H248598 2.304 0.980 -0.003 0.1123 -0.7869 0.8722 +46179TIP3 OH248599 5.597 1.169 1.068 0.1668 0.0452 0.1628 +46179TIP3 H148600 5.672 1.110 1.072 2.1328 2.3817 -0.0571 +46179TIP3 H248601 5.595 1.197 0.977 -1.5786 -0.6288 -0.0426 +46180TIP3 OH248602 9.382 0.813 2.237 0.4666 -0.3161 -0.2234 +46180TIP3 H148603 9.467 0.853 2.218 -0.0920 0.5777 -0.9768 +46180TIP3 H248604 9.324 0.849 2.170 -0.8615 0.3558 1.2064 +46181TIP3 OH248605 7.373 6.480 20.644 0.1762 -0.3126 -0.0279 +46181TIP3 H148606 7.400 6.392 20.617 -0.2257 -0.4002 -0.1588 +46181TIP3 H248607 7.284 6.489 20.608 -1.0427 -1.0561 2.5770 +46182TIP3 OH248608 10.932 11.302 1.537 0.1695 0.8921 -0.0309 +46182TIP3 H148609 10.997 11.236 1.560 -0.0471 0.6724 -0.0383 +46182TIP3 H248610 10.873 11.305 1.612 -1.3134 -0.7848 -1.0350 +46183TIP3 OH248611 2.269 9.205 19.574 -0.0955 0.1970 0.6996 +46183TIP3 H148612 2.345 9.201 19.516 -0.1121 -0.8703 0.7325 +46183TIP3 H248613 2.194 9.213 19.515 -0.1564 -1.4354 0.5185 +46184TIP3 OH248614 9.859 9.079 1.619 -0.0665 0.0707 0.1608 +46184TIP3 H148615 9.844 9.100 1.712 3.6393 -1.0963 1.2110 +46184TIP3 H248616 9.917 9.148 1.588 2.1075 -1.6603 0.0655 +46185TIP3 OH248617 8.359 0.930 21.869 0.6719 -0.2199 -0.0158 +46185TIP3 H148618 8.300 0.865 21.832 -1.2595 1.1859 0.4548 +46185TIP3 H248619 8.379 0.989 21.796 1.4251 -0.5980 -0.1337 +46186TIP3 OH248620 2.576 8.342 2.735 0.1053 0.0353 0.3590 +46186TIP3 H148621 2.505 8.287 2.701 0.2801 0.9363 -1.5576 +46186TIP3 H248622 2.655 8.289 2.723 0.3060 0.7183 -1.7096 +46187TIP3 OH248623 1.377 9.146 2.763 -0.0455 0.4488 0.9054 +46187TIP3 H148624 1.428 9.168 2.685 0.1187 -1.3776 0.4318 +46187TIP3 H248625 1.430 9.177 2.836 -0.4863 2.7455 0.3288 +46188TIP3 OH248626 0.090 1.070 2.593 -0.4234 0.1850 -0.5170 +46188TIP3 H148627 0.126 0.993 2.549 2.8356 0.7927 0.7637 +46188TIP3 H248628 0.107 1.143 2.533 -1.0182 0.2854 -0.5698 +46189TIP3 OH248629 5.788 6.281 1.278 0.2508 -0.2465 -0.5848 +46189TIP3 H148630 5.825 6.355 1.326 0.4837 -0.0468 -1.0664 +46189TIP3 H248631 5.693 6.295 1.282 0.2316 -0.5712 0.3495 +46190TIP3 OH248632 10.022 4.054 3.574 0.3611 0.1901 -0.7885 +46190TIP3 H148633 10.032 4.030 3.666 -1.4254 2.2862 0.0549 +46190TIP3 H248634 9.988 4.144 3.576 2.9090 1.4294 -3.5454 +46191TIP3 OH248635 6.221 9.535 21.433 0.4629 0.3220 -0.5840 +46191TIP3 H148636 6.191 9.557 21.522 0.6209 0.8310 -0.6530 +46191TIP3 H248637 6.169 9.458 21.409 1.0802 -0.4033 0.3138 +46192TIP3 OH248638 4.173 1.659 1.665 -0.0497 0.3274 0.0623 +46192TIP3 H148639 4.127 1.578 1.642 -0.2092 0.6530 -0.7854 +46192TIP3 H248640 4.265 1.634 1.673 -0.2179 -0.1147 0.7230 +46193TIP3 OH248641 5.426 1.859 1.404 -0.2066 0.4750 0.7858 +46193TIP3 H148642 5.335 1.888 1.403 0.1259 1.5778 0.8116 +46193TIP3 H248643 5.453 1.862 1.312 -0.8369 -2.0818 0.4490 +46194TIP3 OH248644 8.568 8.283 0.596 0.8406 -0.6321 -0.6519 +46194TIP3 H148645 8.494 8.300 0.654 1.0783 -2.1941 0.1669 +46194TIP3 H248646 8.592 8.192 0.613 1.6621 -0.7879 -2.3792 +46195TIP3 OH248647 1.131 1.393 19.644 0.4388 -0.8021 0.6216 +46195TIP3 H148648 1.101 1.466 19.699 -0.4789 -2.1459 2.0106 +46195TIP3 H248649 1.155 1.434 19.561 1.0313 1.2176 1.6962 +46196TIP3 OH248650 0.707 10.289 20.950 -0.3109 0.4792 0.1844 +46196TIP3 H148651 0.711 10.194 20.943 -0.1648 0.4500 0.6512 +46196TIP3 H248652 0.795 10.316 20.976 -0.5371 0.6765 0.7647 +46197TIP3 OH248653 6.835 4.340 20.856 -0.1863 -0.6391 0.4094 +46197TIP3 H148654 6.927 4.368 20.857 -0.2979 -0.2518 -0.0697 +46197TIP3 H248655 6.833 4.267 20.793 -0.8122 1.5387 -2.2971 +46198TIP3 OH248656 3.525 4.069 19.662 -0.6722 0.3226 0.2226 +46198TIP3 H148657 3.474 3.992 19.638 -2.4760 0.7597 2.3169 +46198TIP3 H248658 3.501 4.135 19.598 -0.4712 -0.3043 -0.5235 +46199TIP3 OH248659 6.985 8.285 0.791 0.0383 0.0363 -0.0967 +46199TIP3 H148660 7.044 8.355 0.821 0.1169 0.0323 -0.2389 +46199TIP3 H248661 6.944 8.321 0.712 -1.2385 0.6092 0.8000 +46200TIP3 OH248662 1.734 3.386 2.347 -0.8493 -0.7716 -0.2585 +46200TIP3 H148663 1.753 3.299 2.313 -0.4532 -0.4321 -0.9415 +46200TIP3 H248664 1.643 3.403 2.320 -0.2383 -0.1194 -2.0727 +46201TIP3 OH248665 10.776 3.082 21.674 0.7944 -0.3997 0.2628 +46201TIP3 H148666 10.831 3.155 21.701 0.5272 0.1832 -0.7509 +46201TIP3 H248667 10.688 3.119 21.665 0.0354 -1.4487 2.5120 +46202TIP3 OH248668 3.757 8.033 21.116 -0.2898 -0.2506 -0.7303 +46202TIP3 H148669 3.771 8.126 21.129 -0.3420 -0.4987 1.5203 +46202TIP3 H248670 3.676 8.027 21.065 -0.1374 0.9179 -1.1269 +46203TIP3 OH248671 10.268 4.843 1.474 -0.5211 0.3125 0.0143 +46203TIP3 H148672 10.261 4.936 1.494 -1.9376 0.3680 -0.6041 +46203TIP3 H248673 10.324 4.840 1.396 0.0661 0.5781 0.4164 +46204TIP3 OH248674 5.088 4.987 3.026 -0.0024 0.1098 0.3126 +46204TIP3 H148675 5.040 4.989 3.109 1.4069 -1.1125 1.2070 +46204TIP3 H248676 5.019 4.985 2.959 -1.2444 -1.6315 1.5328 +46205TIP3 OH248677 0.805 0.656 1.923 0.3110 -0.0287 0.0561 +46205TIP3 H148678 0.851 0.729 1.966 2.5570 -1.4530 0.1995 +46205TIP3 H248679 0.727 0.644 1.977 1.7056 -0.0253 2.2356 +46206TIP3 OH248680 2.454 11.226 20.382 -0.0994 -0.3021 0.2109 +46206TIP3 H148681 2.530 11.175 20.355 -0.8155 -1.4712 0.3590 +46206TIP3 H248682 2.474 11.252 20.472 0.9289 0.9929 -0.3607 +46207TIP3 OH248683 8.634 4.396 20.282 0.2313 0.6392 -0.0937 +46207TIP3 H148684 8.708 4.335 20.288 -0.4971 -0.1460 1.9442 +46207TIP3 H248685 8.567 4.358 20.339 -0.8246 2.5762 0.0409 +46208TIP3 OH248686 7.430 3.813 2.933 -0.2950 0.3267 0.0283 +46208TIP3 H148687 7.492 3.755 2.889 -1.3721 -1.1746 0.3867 +46208TIP3 H248688 7.359 3.755 2.961 -0.6554 1.5539 1.8741 +46209TIP3 OH248689 1.482 5.165 1.564 -0.4027 -0.4822 -0.0637 +46209TIP3 H148690 1.465 5.074 1.540 2.2174 -0.9246 -0.6082 +46209TIP3 H248691 1.425 5.181 1.640 -0.5957 -2.7295 0.3507 +46210TIP3 OH248692 11.541 0.632 0.509 -0.0703 0.0887 0.2494 +46210TIP3 H148693 11.576 0.605 0.594 -0.4552 -1.5890 -0.0831 +46210TIP3 H248694 11.593 0.583 0.445 -1.2341 -0.3758 -0.3706 +46211TIP3 OH248695 3.301 7.702 4.015 0.3302 -0.8481 -0.2268 +46211TIP3 H148696 3.247 7.779 4.030 -0.6391 -1.7661 1.3709 +46211TIP3 H248697 3.250 7.648 3.955 -0.4362 -1.5616 1.0165 +46212TIP3 OH248698 2.946 3.336 21.399 0.3147 0.9135 0.1752 +46212TIP3 H148699 3.002 3.388 21.342 0.1521 1.0378 0.1288 +46212TIP3 H248700 2.868 3.319 21.347 -0.0646 1.4825 0.5475 +46213TIP3 OH248701 10.032 2.101 0.658 0.4045 -0.3042 -0.0632 +46213TIP3 H148702 10.081 2.117 0.577 1.1113 -0.2182 0.3741 +46213TIP3 H248703 10.047 2.180 0.710 -1.5038 0.4306 -0.5472 +46214TIP3 OH248704 1.989 9.433 21.251 -0.1019 0.4621 -0.1001 +46214TIP3 H148705 2.044 9.428 21.173 0.0222 -0.7051 0.0360 +46214TIP3 H248706 2.013 9.516 21.292 1.9253 -0.1907 0.1821 +46215TIP3 OH248707 8.320 4.519 21.544 0.5798 0.0483 -0.8580 +46215TIP3 H148708 8.231 4.487 21.531 -0.6013 3.0590 -1.0066 +46215TIP3 H248709 8.325 4.536 21.639 1.0394 -0.1994 -0.8348 +46216TIP3 OH248710 7.419 11.414 21.456 0.4937 -0.6482 -0.0879 +46216TIP3 H148711 7.471 11.445 21.382 0.8367 -0.1786 0.3441 +46216TIP3 H248712 7.334 11.457 21.446 1.2815 1.3057 1.0626 +46217TIP3 OH248713 3.603 7.113 2.239 0.1599 0.0192 -0.2311 +46217TIP3 H148714 3.698 7.119 2.245 0.1046 2.4247 -0.9665 +46217TIP3 H248715 3.587 7.062 2.159 0.8477 0.6496 -0.7831 +46218TIP3 OH248716 3.789 1.072 2.449 -0.2283 -0.1327 0.5530 +46218TIP3 H148717 3.851 1.067 2.521 0.2676 0.7869 0.2045 +46218TIP3 H248718 3.747 1.158 2.459 -0.8204 -0.3820 0.2781 +46219TIP3 OH248719 0.515 1.584 21.001 -0.3033 -0.2912 -0.3793 +46219TIP3 H148720 0.596 1.557 20.960 -1.0353 -1.2301 -1.2549 +46219TIP3 H248721 0.446 1.555 20.941 -1.3475 -0.5893 0.9020 +46220TIP3 OH248722 1.577 6.982 21.115 0.1246 0.2122 0.1402 +46220TIP3 H148723 1.649 6.983 21.052 0.3736 -0.8522 0.3902 +46220TIP3 H248724 1.498 6.989 21.062 0.3248 -0.7999 -0.3047 +46221TIP3 OH248725 4.919 10.152 21.321 0.2959 0.0053 0.1923 +46221TIP3 H148726 4.870 10.091 21.376 0.7273 0.3280 0.9528 +46221TIP3 H248727 4.934 10.104 21.239 -1.5651 0.0247 -0.1919 +46222TIP3 OH248728 8.581 2.368 1.142 -0.6444 -0.2239 0.4370 +46222TIP3 H148729 8.651 2.319 1.186 0.0841 1.4012 1.1572 +46222TIP3 H248730 8.516 2.382 1.211 -0.6979 0.1068 0.3164 +46223TIP3 OH248731 0.126 2.462 1.988 -0.2293 -0.6696 0.1488 +46223TIP3 H148732 0.132 2.546 2.033 -2.1372 -0.0859 -0.6057 +46223TIP3 H248733 0.147 2.482 1.897 -1.4131 -0.8353 -0.1783 +46224TIP3 OH248734 0.611 10.959 1.617 0.1135 0.7652 -0.3918 +46224TIP3 H148735 0.562 10.903 1.557 1.3025 0.3482 -1.0140 +46224TIP3 H248736 0.554 11.034 1.631 -1.9205 -0.9460 1.1779 +46225TIP3 OH248737 7.471 2.503 19.645 0.6979 -0.1842 0.1425 +46225TIP3 H148738 7.507 2.415 19.655 -1.6124 -1.2054 0.1657 +46225TIP3 H248739 7.521 2.557 19.706 2.2765 -1.4265 0.0000 +46226TIP3 OH248740 9.673 6.315 2.047 0.1748 0.3428 0.2610 +46226TIP3 H148741 9.608 6.260 2.004 0.4639 0.7349 -0.7119 +46226TIP3 H248742 9.648 6.314 2.140 -2.6004 2.3117 -0.3372 +46227TIP3 OH248743 0.793 2.670 1.025 0.0744 0.4565 0.9222 +46227TIP3 H148744 0.878 2.700 0.993 0.0383 -0.7485 -0.4454 +46227TIP3 H248745 0.732 2.740 1.001 0.4727 0.7360 0.7071 +46228TIP3 OH248746 1.130 3.716 22.276 0.1679 0.1575 0.2151 +46228TIP3 H148747 1.066 3.760 22.333 1.5872 -1.5300 3.4127 +46228TIP3 H248748 1.084 3.638 22.244 0.0679 -0.1716 1.1258 +46229TIP3 OH248749 4.398 6.194 18.917 0.4243 -0.3038 0.0108 +46229TIP3 H148750 4.457 6.250 18.967 1.7453 0.4266 -2.1969 +46229TIP3 H248751 4.430 6.105 18.932 1.0440 -0.0598 0.1615 +46230TIP3 OH248752 0.843 4.085 21.159 0.2711 0.4132 -0.0805 +46230TIP3 H148753 0.872 4.131 21.080 -1.1337 1.9942 0.2653 +46230TIP3 H248754 0.915 4.096 21.221 0.2709 1.5359 -0.2591 +46231TIP3 OH248755 0.331 5.023 21.116 0.1410 -0.0575 0.4417 +46231TIP3 H148756 0.236 5.035 21.122 0.1192 -0.1678 0.3279 +46231TIP3 H248757 0.360 5.010 21.206 -0.3576 -3.1367 0.2640 +46232TIP3 OH248758 10.984 2.153 2.162 -0.4144 -0.0617 0.4097 +46232TIP3 H148759 11.070 2.146 2.203 -1.0579 2.3673 2.4019 +46232TIP3 H248760 10.933 2.081 2.200 0.3733 -0.8150 0.0817 +46233TIP3 OH248761 5.150 0.625 1.171 0.0791 -0.1401 -0.3249 +46233TIP3 H148762 5.078 0.562 1.172 -0.3125 0.3066 -0.0774 +46233TIP3 H248763 5.192 0.615 1.256 2.2678 -2.5960 -1.5550 +46234TIP3 OH248764 2.516 8.672 1.470 -0.2315 -0.2638 0.6542 +46234TIP3 H148765 2.568 8.720 1.534 -0.3423 0.2842 0.3385 +46234TIP3 H248766 2.540 8.710 1.386 -1.5600 0.4078 0.5438 +46235TIP3 OH248767 0.800 7.586 21.539 -0.2535 -0.0889 -1.0693 +46235TIP3 H148768 0.706 7.573 21.531 -0.0941 -1.2396 -1.2594 +46235TIP3 H248769 0.838 7.500 21.522 0.8304 0.3340 -0.8998 +46236TIP3 OH248770 10.368 0.437 0.598 0.2121 -0.3980 -0.4937 +46236TIP3 H148771 10.298 0.502 0.606 0.4807 -0.0858 -0.6447 +46236TIP3 H248772 10.350 0.373 0.666 0.1451 0.0264 -0.1088 +46237TIP3 OH248773 6.647 8.539 19.382 0.2460 0.0962 -0.2641 +46237TIP3 H148774 6.558 8.514 19.357 0.4753 0.1916 -1.2027 +46237TIP3 H248775 6.670 8.610 19.322 0.3981 1.1306 0.9687 +46238TIP3 OH248776 8.782 1.727 21.007 0.5748 -0.1133 0.3608 +46238TIP3 H148777 8.810 1.646 21.050 -1.1275 -1.1933 -0.4966 +46238TIP3 H248778 8.777 1.705 20.914 -1.0113 0.6426 0.2419 +46239TIP3 OH248779 1.653 6.462 0.628 -0.4575 -0.3063 0.1911 +46239TIP3 H148780 1.624 6.528 0.690 -0.4182 -0.0731 -0.0354 +46239TIP3 H248781 1.588 6.465 0.557 -1.7333 -2.0468 1.2009 +46240TIP3 OH248782 3.254 1.685 21.847 0.5399 -0.2110 0.4770 +46240TIP3 H148783 3.186 1.705 21.783 -0.7794 0.3630 1.9811 +46240TIP3 H248784 3.326 1.649 21.795 -0.3889 0.3831 -1.3299 +46241TIP3 OH248785 8.693 2.139 0.026 0.7989 0.0270 0.9119 +46241TIP3 H148786 8.738 2.171 0.104 0.5342 1.3586 0.5358 +46241TIP3 H248787 8.602 2.167 0.037 1.0604 1.6522 -0.5803 +46242TIP3 OH248788 3.763 8.656 20.120 0.4883 0.3998 -0.1062 +46242TIP3 H148789 3.851 8.634 20.151 1.1301 1.1042 -1.3484 +46242TIP3 H248790 3.778 8.721 20.051 -0.9579 -0.0703 -0.8849 +46243TIP3 OH248791 0.409 3.279 18.280 -0.0113 0.2031 0.0609 +46243TIP3 H148792 0.360 3.255 18.358 0.2017 -0.5284 -0.0220 +46243TIP3 H248793 0.491 3.230 18.287 0.5258 1.0606 -0.0241 +46244TIP3 OH248794 0.524 8.109 2.696 0.0490 0.3021 1.0697 +46244TIP3 H148795 0.580 8.184 2.710 -1.3932 1.1030 2.9052 +46244TIP3 H248796 0.487 8.123 2.608 2.2810 -0.0408 0.0011 +46245TIP3 OH248797 1.672 2.662 21.515 0.0163 0.1525 0.2726 +46245TIP3 H148798 1.590 2.669 21.465 -0.0455 -2.9216 -0.2479 +46245TIP3 H248799 1.741 2.672 21.450 -0.0520 -1.6906 -0.1461 +46246TIP3 OH248800 9.554 2.877 0.217 1.1304 -0.2986 -0.2972 +46246TIP3 H148801 9.503 2.880 0.136 1.6317 1.1517 -0.5810 +46246TIP3 H248802 9.598 2.792 0.213 0.7530 -0.4676 -1.2986 +46247TIP3 OH248803 3.760 0.599 1.976 -0.1906 0.1819 0.3110 +46247TIP3 H148804 3.796 0.644 2.052 -1.4133 -0.5019 1.3254 +46247TIP3 H248805 3.670 0.579 2.000 -0.2119 -1.2131 -0.8088 +46248TIP3 OH248806 3.429 8.205 19.388 -0.3275 0.0914 0.3256 +46248TIP3 H148807 3.368 8.177 19.320 -0.4399 -0.0509 0.4820 +46248TIP3 H248808 3.393 8.168 19.469 0.6120 -1.0277 0.2527 +46249TIP3 OH248809 4.678 6.826 20.399 0.4718 -0.2025 0.6716 +46249TIP3 H148810 4.593 6.782 20.410 -0.2424 1.2477 1.2888 +46249TIP3 H248811 4.702 6.854 20.488 1.0061 0.4575 0.3245 +46250TIP3 OH248812 5.032 4.658 19.411 -0.1460 0.4642 0.1532 +46250TIP3 H148813 4.939 4.664 19.432 -0.0965 0.9419 0.2636 +46250TIP3 H248814 5.075 4.638 19.495 -0.2725 -1.1472 -0.1463 +46251TIP3 OH248815 10.436 8.823 18.605 -0.3175 0.2023 -0.1645 +46251TIP3 H148816 10.521 8.795 18.640 0.4747 0.0351 -2.1087 +46251TIP3 H248817 10.391 8.742 18.583 0.1363 0.3182 -1.6066 +46252TIP3 OH248818 2.286 10.830 18.667 -0.4330 -0.0449 -0.3347 +46252TIP3 H148819 2.333 10.903 18.708 -1.4909 1.2126 -1.2813 +46252TIP3 H248820 2.353 10.784 18.617 0.0280 1.0446 -0.7607 +46253TIP3 OH248821 3.588 3.554 22.539 -0.4825 0.0846 -0.3639 +46253TIP3 H148822 3.518 3.548 22.474 -1.2895 1.7972 0.2671 +46253TIP3 H248823 3.640 3.630 22.511 -1.3498 1.4116 1.3793 +46254TIP3 OH248824 11.276 4.003 19.288 0.2385 0.3961 -0.4498 +46254TIP3 H148825 11.366 4.031 19.270 0.9965 -0.8916 1.0500 +46254TIP3 H248826 11.260 3.933 19.225 0.9418 -0.5393 0.3858 +46255TIP3 OH248827 2.109 2.840 19.097 0.3840 -0.2581 -0.1689 +46255TIP3 H148828 2.069 2.754 19.103 -1.6120 0.6121 -0.2684 +46255TIP3 H248829 2.197 2.823 19.064 -0.4274 -2.1427 -1.5441 +46256TIP3 OH248830 0.876 4.502 21.832 0.0230 0.0166 -0.6089 +46256TIP3 H148831 0.870 4.584 21.881 0.5106 0.0541 -0.6135 +46256TIP3 H248832 0.962 4.504 21.791 0.0613 -0.5285 -0.5601 +46257TIP3 OH248833 1.184 4.644 22.259 -0.5222 0.3497 0.0678 +46257TIP3 H148834 1.208 4.596 22.338 1.7868 -0.2037 -0.8782 +46257TIP3 H248835 1.259 4.701 22.242 -1.0494 0.5899 -1.6021 +46258TIP3 OH248836 2.561 6.366 0.399 -0.4102 -0.0857 0.1146 +46258TIP3 H148837 2.597 6.309 0.331 -1.1924 0.7362 -1.0264 +46258TIP3 H248838 2.563 6.313 0.478 2.9577 -0.1988 0.0721 +46259TIP3 OH248839 10.583 7.220 21.777 0.1481 -0.1413 0.5936 +46259TIP3 H148840 10.569 7.286 21.846 -0.4898 0.1582 0.1940 +46259TIP3 H248841 10.512 7.237 21.715 -0.5012 -1.7130 0.8692 +46260TIP3 OH248842 2.160 0.342 18.394 0.2880 -0.4239 0.4442 +46260TIP3 H148843 2.117 0.427 18.399 -0.7325 -0.7153 -2.0666 +46260TIP3 H248844 2.123 0.292 18.467 -1.6854 0.2056 -0.0582 +46261TIP3 OH248845 3.369 0.519 18.619 1.3105 -0.1549 -0.1559 +46261TIP3 H148846 3.325 0.470 18.550 -0.0087 1.1003 -0.2547 +46261TIP3 H248847 3.415 0.452 18.670 0.4026 -1.3761 -0.8691 +46262TIP3 OH248848 3.674 4.327 1.754 0.1760 -0.1861 0.2201 +46262TIP3 H148849 3.713 4.325 1.841 2.3566 -1.4171 -0.6869 +46262TIP3 H248850 3.593 4.278 1.761 0.3202 -0.2526 1.5443 +46263TIP3 OH248851 4.352 10.742 21.369 0.1670 0.2068 0.4313 +46263TIP3 H148852 4.410 10.672 21.339 0.3769 0.7739 -0.5495 +46263TIP3 H248853 4.393 10.775 21.449 1.3414 0.7400 -0.3598 +46264TIP3 OH248854 2.665 2.843 22.386 0.2492 -0.9799 -0.2939 +46264TIP3 H148855 2.717 2.906 22.436 0.3741 -0.4583 -1.0568 +46264TIP3 H248856 2.619 2.792 22.452 0.2056 -0.1345 0.3479 +46265TIP3 OH248857 3.284 10.390 21.759 0.0981 -0.2723 0.0781 +46265TIP3 H148858 3.280 10.365 21.667 -0.0249 0.5540 -0.1565 +46265TIP3 H248859 3.241 10.319 21.806 0.7482 -1.0155 -0.4332 +46266TIP3 OH248860 10.718 1.993 19.272 -0.1622 0.1602 -0.6265 +46266TIP3 H148861 10.798 1.980 19.222 -0.3583 -2.0316 -0.4662 +46266TIP3 H248862 10.651 1.945 19.223 -0.6428 -0.8614 0.9579 +46267TIP3 OH248863 5.345 8.810 2.712 -0.3217 -0.8060 -0.1358 +46267TIP3 H148864 5.405 8.875 2.674 0.9637 -0.7533 1.8506 +46267TIP3 H248865 5.396 8.729 2.713 -0.5019 -0.9134 0.9988 +46268TIP3 OH248866 1.720 1.199 0.905 -0.2525 0.8797 -0.4524 +46268TIP3 H148867 1.655 1.222 0.971 0.0549 -0.2760 0.2818 +46268TIP3 H248868 1.669 1.178 0.827 -0.6291 2.0544 -0.5393 +46269TIP3 OH248869 7.076 8.910 19.122 0.0100 0.1640 -0.2919 +46269TIP3 H148870 7.118 8.975 19.178 -0.4323 1.1824 -1.1118 +46269TIP3 H248871 7.019 8.961 19.065 -0.3056 -0.9462 -0.9944 +46270TIP3 OH248872 3.015 6.743 19.018 0.4933 0.4533 0.0082 +46270TIP3 H148873 2.968 6.676 18.969 2.7307 -0.5364 -0.9488 +46270TIP3 H248874 3.032 6.812 18.954 -0.3402 1.1966 0.5602 +46271TIP3 OH248875 3.232 5.284 3.112 -0.6351 -0.5412 -0.1716 +46271TIP3 H148876 3.153 5.229 3.119 -0.7991 -0.3690 -0.5969 +46271TIP3 H248877 3.303 5.222 3.097 -0.4856 -0.8009 1.4116 +46272TIP3 OH248878 2.986 1.087 2.473 0.4729 -0.6475 -0.4337 +46272TIP3 H148879 3.054 1.082 2.541 1.0894 -0.7602 -1.0416 +46272TIP3 H248880 2.976 0.996 2.443 -0.4270 -0.7370 0.1017 +46273TIP3 OH248881 2.583 4.663 0.303 -0.3054 0.3600 -0.3089 +46273TIP3 H148882 2.492 4.635 0.294 0.0470 -1.0777 0.1842 +46273TIP3 H248883 2.625 4.632 0.222 0.0980 -0.6448 0.2591 +46274TIP3 OH248884 10.485 0.250 3.289 -0.2706 -0.1390 0.4526 +46274TIP3 H148885 10.453 0.318 3.230 -2.1084 -1.9736 -0.8213 +46274TIP3 H248886 10.577 0.272 3.304 0.0784 0.8700 -2.4835 +46275TIP3 OH248887 2.582 0.868 20.718 0.2022 -0.3490 0.1060 +46275TIP3 H148888 2.574 0.878 20.624 -0.5788 -2.1764 -0.0661 +46275TIP3 H248889 2.624 0.948 20.748 -1.1029 1.0114 -1.5696 +46276TIP3 OH248890 3.229 6.715 2.540 -0.1890 0.2329 -0.2070 +46276TIP3 H148891 3.274 6.713 2.624 -1.0828 -1.9957 0.2961 +46276TIP3 H248892 3.290 6.672 2.479 -0.5115 -0.3264 -0.1402 +46277TIP3 OH248893 0.578 8.233 12.945 -0.0940 0.4495 0.4043 +46277TIP3 H148894 0.487 8.213 12.922 -0.1592 1.4717 -0.2908 +46277TIP3 H248895 0.629 8.165 12.901 -0.4311 0.6480 -0.3137 +46278TIP3 OH248896 1.936 11.298 0.582 0.2802 -0.0470 -1.1355 +46278TIP3 H148897 1.916 11.386 0.550 -0.0009 -0.0551 -0.9835 +46278TIP3 H248898 1.948 11.309 0.677 -1.8385 -0.5176 -0.7732 +46279TIP3 OH248899 11.411 2.517 1.437 -0.7070 0.0405 0.6981 +46279TIP3 H148900 11.375 2.545 1.521 -0.9896 -0.5498 0.7810 +46279TIP3 H248901 11.411 2.596 1.383 -2.6197 -0.0357 0.5247 +46280TIP3 OH248902 2.766 2.223 22.529 -0.0964 0.0135 -0.1558 +46280TIP3 H148903 2.748 2.283 22.457 0.4330 0.2145 -0.1230 +46280TIP3 H248904 2.763 2.136 22.489 -0.9676 0.0439 -0.1832 +46281TIP3 OH248905 9.638 6.230 1.482 0.5878 -0.1824 -0.2905 +46281TIP3 H148906 9.652 6.136 1.479 1.0689 -0.2064 1.4313 +46281TIP3 H248907 9.629 6.250 1.575 -0.6318 1.3269 -0.6898 +46282TIP3 OH248908 8.154 5.697 21.778 0.0480 -0.3090 0.2993 +46282TIP3 H148909 8.090 5.631 21.753 0.2222 -0.0527 -0.9072 +46282TIP3 H248910 8.106 5.757 21.836 -1.8239 1.6344 -2.9409 +46283TIP3 OH248911 6.853 9.702 6.805 0.3736 -0.0622 -0.2828 +46283TIP3 H148912 6.776 9.732 6.852 1.4341 0.8576 0.9484 +46283TIP3 H248913 6.900 9.782 6.782 1.6234 -0.6381 0.1765 +46284TIP3 OH248914 9.741 5.039 20.581 -0.4103 0.6328 -0.1540 +46284TIP3 H148915 9.793 5.002 20.653 0.3775 0.0714 -0.9923 +46284TIP3 H248916 9.745 4.974 20.512 -0.5040 1.4994 -1.0031 +46285TIP3 OH248917 10.741 6.792 21.672 0.3963 0.8623 -0.3130 +46285TIP3 H148918 10.735 6.822 21.582 0.0663 -0.7292 -0.8409 +46285TIP3 H248919 10.834 6.791 21.692 0.5069 0.6337 -0.8427 +46286TIP3 OH248920 2.280 9.433 19.803 -0.5348 -0.5144 -0.4389 +46286TIP3 H148921 2.289 9.345 19.764 0.0426 -0.6700 0.0317 +46286TIP3 H248922 2.191 9.435 19.838 -0.5240 -0.9445 -0.3822 +46287TIP3 OH248923 3.366 0.780 21.210 -0.6199 -0.4841 0.1454 +46287TIP3 H148924 3.342 0.864 21.171 0.0637 -0.4590 -0.2290 +46287TIP3 H248925 3.454 0.762 21.177 -0.8392 -1.4479 0.0661 +46288TIP3 OH248926 5.439 3.991 20.751 0.7478 0.0383 0.0314 +46288TIP3 H148927 5.415 4.027 20.666 2.4465 0.7711 -0.1740 +46288TIP3 H248928 5.453 4.067 20.807 -1.2256 -0.4413 1.2724 +46289TIP3 OH248929 2.755 10.260 18.767 -0.2555 -0.3917 -0.1054 +46289TIP3 H148930 2.714 10.227 18.687 -1.6190 -1.1442 0.8631 +46289TIP3 H248931 2.841 10.216 18.769 -0.5856 -1.0926 -0.6703 +46290TIP3 OH248932 5.153 7.586 2.269 0.5290 0.3072 0.0176 +46290TIP3 H148933 5.126 7.541 2.189 -0.9771 1.5693 -0.2180 +46290TIP3 H248934 5.079 7.578 2.329 0.1571 2.4672 -0.0586 +46291TIP3 OH248935 11.431 7.202 2.154 -0.3022 -0.1544 0.5679 +46291TIP3 H148936 11.452 7.296 2.152 -0.5093 -0.0870 1.2458 +46291TIP3 H248937 11.351 7.194 2.103 0.7930 -0.2625 -1.1945 +46292TIP3 OH248938 6.299 9.668 18.791 -0.1924 0.2210 -0.0747 +46292TIP3 H148939 6.223 9.615 18.765 1.0625 -0.6755 -2.1646 +46292TIP3 H248940 6.283 9.754 18.753 -2.5137 1.7923 3.8029 +46293TIP3 OH248941 8.300 9.659 9.154 0.2923 -0.3097 0.7271 +46293TIP3 H148942 8.323 9.712 9.230 0.3170 -0.3746 0.7645 +46293TIP3 H248943 8.384 9.633 9.117 0.3120 -2.1135 1.9394 +46294TIP3 OH248944 3.087 5.120 22.278 0.3270 0.2423 0.5922 +46294TIP3 H148945 3.058 5.029 22.280 0.0380 0.3136 -0.2442 +46294TIP3 H248946 3.183 5.114 22.278 0.3123 -0.0863 -0.3117 +46295TIP3 OH248947 5.793 10.585 19.934 0.5413 0.3205 0.1814 +46295TIP3 H148948 5.858 10.544 19.991 0.8128 0.6419 0.1008 +46295TIP3 H248949 5.812 10.679 19.939 0.1192 0.4118 0.1162 +46296TIP3 OH248950 8.158 7.404 3.462 -0.7842 0.4473 0.7096 +46296TIP3 H148951 8.185 7.405 3.370 -1.0053 -0.7137 0.6122 +46296TIP3 H248952 8.176 7.314 3.491 0.7795 1.1830 2.2605 +46297TIP3 OH248953 7.527 11.090 19.403 -0.0486 -0.8836 0.3287 +46297TIP3 H148954 7.469 11.128 19.468 -0.2984 -2.5918 1.1639 +46297TIP3 H248955 7.469 11.067 19.330 0.2750 1.3019 -0.6910 +46298TIP3 OH248956 4.595 5.229 0.022 0.1616 0.4107 0.5076 +46298TIP3 H148957 4.617 5.225 0.115 -1.8738 -0.8257 1.0028 +46298TIP3 H248958 4.584 5.138 -0.004 0.8251 0.7397 -0.9954 +46299TIP3 OH248959 1.974 6.532 1.100 0.3921 0.5149 -0.1540 +46299TIP3 H148960 2.024 6.614 1.101 0.3407 0.5661 -0.9531 +46299TIP3 H248961 1.923 6.536 1.019 -0.8409 0.4174 0.5906 +46300TIP3 OH248962 11.392 6.111 20.042 0.1800 -0.3386 -0.1476 +46300TIP3 H148963 11.453 6.063 19.985 0.1447 0.5999 -1.0066 +46300TIP3 H248964 11.422 6.201 20.038 -1.4333 0.2045 -0.8353 +46301TIP3 OH248965 9.299 5.057 20.861 -0.4025 0.1682 -0.0003 +46301TIP3 H148966 9.322 5.020 20.946 -0.7792 0.4227 0.2174 +46301TIP3 H248967 9.252 5.138 20.882 0.8294 1.0468 -0.4493 +46302TIP3 OH248968 6.686 6.599 19.738 -0.3587 -0.3670 -0.6362 +46302TIP3 H148969 6.665 6.529 19.677 -0.9708 -1.5577 0.8818 +46302TIP3 H248970 6.724 6.668 19.683 1.4726 -2.3639 -2.0344 +46303TIP3 OH248971 0.325 2.165 2.470 0.4972 0.7788 -0.3820 +46303TIP3 H148972 0.311 2.260 2.469 0.8828 0.8580 0.5547 +46303TIP3 H248973 0.329 2.143 2.563 -0.6107 -0.3179 -0.5685 +46304TIP3 OH248974 9.277 7.949 0.506 0.7915 -0.1429 0.3338 +46304TIP3 H148975 9.206 7.992 0.553 -0.3201 0.6492 -1.9673 +46304TIP3 H248976 9.333 8.021 0.477 1.9987 -0.6929 1.1900 +46305TIP3 OH248977 0.497 6.931 2.448 0.0403 0.6513 -0.1515 +46305TIP3 H148978 0.503 6.861 2.383 -0.3004 2.0820 -1.8069 +46305TIP3 H248979 0.403 6.938 2.466 0.2488 -0.8364 1.8235 +46306TIP3 OH248980 5.950 10.438 0.987 -0.1024 0.2255 0.3043 +46306TIP3 H148981 6.030 10.476 0.950 -0.3600 -0.9579 -1.5966 +46306TIP3 H248982 5.880 10.498 0.962 -0.3867 -0.9368 -1.9630 +46307TIP3 OH248983 10.805 6.666 20.851 0.1392 -0.0856 0.0914 +46307TIP3 H148984 10.769 6.666 20.940 0.6050 -0.3231 0.2822 +46307TIP3 H248985 10.852 6.583 20.845 0.8710 0.3382 -0.0706 +46308TIP3 OH248986 0.083 10.330 3.271 0.3319 0.1496 0.1442 +46308TIP3 H148987 0.053 10.297 3.187 2.5602 -1.3888 -0.1276 +46308TIP3 H248988 0.150 10.395 3.249 -0.5258 1.2639 0.7372 +46309TIP3 OH248989 10.878 5.885 1.532 0.0531 0.3622 -0.2954 +46309TIP3 H148990 10.941 5.936 1.582 -1.2631 1.3500 0.4133 +46309TIP3 H248991 10.904 5.794 1.545 -0.9064 0.4632 3.2619 +46310TIP3 OH248992 0.372 11.103 22.318 0.3589 -0.1714 0.8056 +46310TIP3 H148993 0.371 11.180 22.261 0.4212 1.0245 2.3524 +46310TIP3 H248994 0.322 11.037 22.269 -1.6716 1.5605 0.3704 +46311TIP3 OH248995 4.800 5.095 0.999 -0.6457 -0.1277 0.2988 +46311TIP3 H148996 4.807 5.140 1.083 -0.9007 0.0789 0.2105 +46311TIP3 H248997 4.752 5.156 0.943 -0.2806 -0.1697 -0.0642 +46312TIP3 OH248998 3.622 5.935 20.274 0.4136 0.6843 -0.4171 +46312TIP3 H148999 3.692 5.945 20.339 -0.0812 -0.7500 0.3890 +46312TIP3 H249000 3.653 5.865 20.217 -0.2367 0.2373 -0.2248 +46313TIP3 OH249001 3.072 11.406 1.047 0.4329 -0.2365 -0.1203 +46313TIP3 H149002 3.152 11.353 1.053 -0.7718 -2.1702 -0.1666 +46313TIP3 H249003 3.043 11.395 0.956 0.5071 1.1342 -0.3389 +46314TIP3 OH249004 -0.030 8.307 2.307 -0.5121 -0.4829 -0.1560 +46314TIP3 H149005 0.052 8.325 2.352 0.4188 -2.2488 -1.0381 +46314TIP3 H249006 -0.007 8.307 2.214 -1.3740 -1.5615 -0.3943 +46315TIP3 OH249007 0.676 8.057 3.603 0.4482 0.4465 0.0147 +46315TIP3 H149008 0.727 8.002 3.543 0.0409 0.5245 -0.4059 +46315TIP3 H249009 0.587 8.022 3.599 0.0919 1.3787 -0.5755 +46316TIP3 OH249010 11.461 5.750 22.060 -0.6763 0.6207 0.3939 +46316TIP3 H149011 11.553 5.765 22.083 -0.9333 0.9683 1.2189 +46316TIP3 H249012 11.426 5.838 22.045 -0.1969 0.4103 -2.7620 +46317TIP3 OH249013 3.003 0.037 19.894 -0.4777 0.1763 -0.0049 +46317TIP3 H149014 3.045 0.107 19.943 2.0947 -1.9315 1.0900 +46317TIP3 H249015 2.959 -0.016 19.961 -3.7598 1.4654 -0.9769 +46318TIP3 OH249016 10.370 7.298 21.621 0.2748 -0.0485 -1.0355 +46318TIP3 H149017 10.436 7.345 21.568 0.4515 -1.1578 -1.8356 +46318TIP3 H249018 10.287 7.320 21.580 0.0880 1.4886 0.0769 +46319TIP3 OH249019 3.556 1.393 0.913 -0.4215 0.6310 0.1195 +46319TIP3 H149020 3.548 1.475 0.864 2.3533 0.2473 -1.2294 +46319TIP3 H249021 3.644 1.397 0.951 -0.5568 -1.3350 0.7500 +46320TIP3 OH249022 8.441 0.704 19.110 -0.1779 0.4091 0.3216 +46320TIP3 H149023 8.531 0.671 19.117 0.3114 1.5551 -0.2833 +46320TIP3 H249024 8.418 0.729 19.199 0.9365 2.1350 0.1747 +46321TIP3 OH249025 4.889 4.239 20.152 0.7090 -0.6899 -0.3431 +46321TIP3 H149026 4.865 4.213 20.063 0.3844 -0.0032 -0.4638 +46321TIP3 H249027 4.936 4.322 20.140 -0.2660 -0.0410 0.1993 +46322TIP3 OH249028 7.736 1.302 22.115 0.3313 -0.6016 0.0459 +46322TIP3 H149029 7.700 1.377 22.068 -0.9197 -0.6387 0.9140 +46322TIP3 H249030 7.683 1.295 22.194 0.3726 -2.4317 -0.0390 +46323TIP3 OH249031 10.173 1.108 2.649 0.4302 0.2525 -0.5672 +46323TIP3 H149032 10.121 1.143 2.721 -0.6151 1.6342 -1.9391 +46323TIP3 H249033 10.113 1.105 2.574 1.6838 -0.3850 -1.6072 +46324TIP3 OH249034 9.962 5.021 18.989 -0.5333 -0.3045 0.4637 +46324TIP3 H149035 9.870 5.029 18.963 -0.7941 -4.3060 -0.5864 +46324TIP3 H249036 9.960 4.969 19.070 0.7933 -1.1561 -0.0167 +46325TIP3 OH249037 -0.017 7.369 19.550 -0.2675 0.3130 0.5566 +46325TIP3 H149038 0.039 7.394 19.624 -1.6200 0.0927 1.7009 +46325TIP3 H249039 0.022 7.288 19.517 -2.4328 -2.6543 4.4003 +46326TIP3 OH249040 11.328 9.891 0.340 0.4814 -0.4388 0.1379 +46326TIP3 H149041 11.346 9.805 0.301 -1.4082 -0.0849 -1.7145 +46326TIP3 H249042 11.305 9.946 0.265 1.2812 1.6086 1.3283 +46327TIP3 OH249043 5.875 7.828 21.061 0.1123 0.1858 0.2687 +46327TIP3 H149044 5.812 7.870 21.119 0.9253 1.5264 0.2201 +46327TIP3 H249045 5.840 7.740 21.047 -0.8040 0.3053 1.6702 +46328TIP3 OH249046 5.703 9.661 19.998 -0.3708 0.1776 -0.2585 +46328TIP3 H149047 5.619 9.660 19.951 -0.7148 0.2148 0.3431 +46328TIP3 H249048 5.686 9.714 20.076 0.4279 0.8272 -0.5077 +46329TIP3 OH249049 6.560 11.400 18.310 -0.1164 0.3066 -0.0412 +46329TIP3 H149050 6.524 11.329 18.256 -0.8878 -0.0805 0.9571 +46329TIP3 H249051 6.486 11.457 18.327 0.9355 2.7738 -2.8539 +46330TIP3 OH249052 7.239 7.121 21.182 0.0920 0.5662 -0.0682 +46330TIP3 H149053 7.303 7.184 21.215 0.2414 0.0838 0.5957 +46330TIP3 H249054 7.154 7.163 21.196 0.1081 0.1566 1.5052 +46331TIP3 OH249055 3.461 4.517 2.620 -0.1996 0.1501 -0.1977 +46331TIP3 H149056 3.405 4.531 2.696 1.3883 -0.1493 1.0809 +46331TIP3 H249057 3.535 4.467 2.654 0.9372 0.6767 -1.7883 +46332TIP3 OH249058 6.338 4.993 20.416 0.5673 -0.2695 0.3201 +46332TIP3 H149059 6.354 5.087 20.423 -1.3272 0.2020 -0.8983 +46332TIP3 H249060 6.410 4.959 20.363 -1.1348 1.4005 -3.3942 +46333TIP3 OH249061 8.286 10.629 21.932 -0.4884 -0.1022 0.2152 +46333TIP3 H149062 8.234 10.709 21.925 -0.0553 0.1761 0.1419 +46333TIP3 H249063 8.302 10.602 21.842 0.8157 0.6850 0.1902 +46334TIP3 OH249064 9.749 8.562 0.095 0.4230 0.3822 0.6807 +46334TIP3 H149065 9.829 8.514 0.073 0.4197 -0.7619 2.8834 +46334TIP3 H249066 9.679 8.497 0.085 0.1486 0.5305 1.5648 +46335TIP3 OH249067 4.965 7.413 3.101 -0.4380 0.7792 -0.2063 +46335TIP3 H149068 5.047 7.364 3.108 -1.5264 -1.3008 -0.8489 +46335TIP3 H249069 4.901 7.359 3.149 -1.7268 1.5677 -0.9657 +46336TIP3 OH249070 6.868 4.784 0.199 0.5322 0.0058 0.2336 +46336TIP3 H149071 6.943 4.739 0.238 0.0878 0.4458 1.6752 +46336TIP3 H249072 6.804 4.715 0.183 1.2439 -0.3842 -1.0740 +46337TIP3 OH249073 0.355 5.433 2.472 0.2577 0.2660 -0.5351 +46337TIP3 H149074 0.343 5.368 2.402 -0.8303 -0.8478 0.6317 +46337TIP3 H249075 0.429 5.400 2.523 3.5319 2.9475 -3.0953 +46338TIP3 OH249076 5.046 3.462 2.725 0.1978 0.1686 -0.3924 +46338TIP3 H149077 5.023 3.374 2.754 1.2172 -0.3504 -1.0520 +46338TIP3 H249078 4.964 3.501 2.696 -0.0347 -1.2265 -1.7315 +46339TIP3 OH249079 3.371 3.704 2.849 0.1327 0.1240 0.0539 +46339TIP3 H149080 3.376 3.691 2.943 -0.4847 -0.8478 -0.0383 +46339TIP3 H249081 3.460 3.684 2.817 -0.3038 -2.2447 0.1361 +46340TIP3 OH249082 6.542 6.300 3.028 -0.2779 -0.1639 0.2003 +46340TIP3 H149083 6.609 6.312 2.961 2.1206 -0.1411 2.4398 +46340TIP3 H249084 6.491 6.225 2.997 -0.1497 0.6651 -2.2504 +46341TIP3 OH249085 10.378 6.115 2.955 -0.5056 -0.3876 -0.5325 +46341TIP3 H149086 10.317 6.183 2.984 -0.4253 -0.1121 -1.0030 +46341TIP3 H249087 10.335 6.074 2.880 -0.3513 -0.5467 -0.5353 +46342TIP3 OH249088 9.335 3.242 2.069 -0.0071 0.1226 -0.8085 +46342TIP3 H149089 9.335 3.319 2.011 0.6460 1.4700 0.8878 +46342TIP3 H249090 9.247 3.241 2.106 -0.0311 0.0280 -0.8696 +46343TIP3 OH249091 10.705 7.340 2.759 -0.5568 -0.0080 0.2881 +46343TIP3 H149092 10.775 7.361 2.820 0.3893 -2.0487 -0.0015 +46343TIP3 H249093 10.745 7.347 2.672 -0.1924 -2.5770 0.1603 +46344TIP3 OH249094 6.462 6.301 21.302 0.3929 0.1295 0.0005 +46344TIP3 H149095 6.400 6.361 21.260 -0.8130 -0.1424 1.3053 +46344TIP3 H249096 6.499 6.352 21.374 3.0541 0.8660 -1.7326 +46345TIP3 OH249097 9.602 6.166 1.745 -0.5191 -0.1531 -0.2796 +46345TIP3 H149098 9.543 6.093 1.763 0.1099 -1.0928 -1.7731 +46345TIP3 H249099 9.690 6.131 1.761 0.0030 -0.6849 -3.4772 +46346TIP3 OH249100 11.573 7.064 2.740 0.1560 0.7607 -0.1254 +46346TIP3 H149101 11.494 7.014 2.761 0.9336 -0.1864 0.6442 +46346TIP3 H249102 11.546 7.124 2.671 -1.3607 0.7867 0.4447 +46347TIP3 OH249103 5.575 9.658 21.477 -0.7357 0.7308 -0.1507 +46347TIP3 H149104 5.509 9.600 21.515 -0.2962 0.9165 0.9264 +46347TIP3 H249105 5.618 9.698 21.552 1.1205 0.0463 -0.7852 +46348TIP3 OH249106 6.182 6.554 21.496 0.4783 0.4349 -0.3316 +46348TIP3 H149107 6.182 6.472 21.545 1.5597 1.7750 2.1030 +46348TIP3 H249108 6.187 6.527 21.405 0.9869 -2.1909 0.3808 +46349TIP3 OH249109 2.531 9.266 19.469 -0.0411 -0.0431 0.0755 +46349TIP3 H149110 2.604 9.308 19.515 -0.4722 0.9763 -0.1365 +46349TIP3 H249111 2.572 9.196 19.418 1.3318 2.3916 -2.4916 +46350TIP3 OH249112 0.616 9.128 1.913 0.1843 -0.0863 -0.2364 +46350TIP3 H149113 0.601 9.035 1.925 -0.1833 -0.0214 -0.1814 +46350TIP3 H249114 0.547 9.156 1.853 -0.6827 0.4571 0.9773 +46351TIP3 OH249115 8.426 0.073 3.499 0.4506 0.1330 0.0896 +46351TIP3 H149116 8.454 -0.009 3.539 -0.0734 -1.1485 -1.9819 +46351TIP3 H249117 8.342 0.051 3.458 2.7659 -0.1121 -5.3774 +46352TIP3 OH249118 5.505 0.372 21.916 0.2207 -0.1709 0.0873 +46352TIP3 H149119 5.581 0.407 21.963 -1.0459 2.3058 0.4450 +46352TIP3 H249120 5.516 0.403 21.826 -0.7901 0.9915 0.3449 +46353TIP3 OH249121 2.440 7.782 3.677 0.4002 0.0677 0.0090 +46353TIP3 H149122 2.383 7.859 3.678 0.1317 -0.1087 -0.9238 +46353TIP3 H249123 2.528 7.817 3.690 0.2054 0.4507 0.3348 +46354TIP3 OH249124 2.785 1.917 18.822 0.1206 0.0055 -0.2424 +46354TIP3 H149125 2.756 2.009 18.827 1.4712 0.5844 -2.0728 +46354TIP3 H249126 2.875 1.919 18.854 0.1150 -0.7305 -0.1741 +46355TIP3 OH249127 2.117 1.754 21.971 0.0534 0.7547 0.2550 +46355TIP3 H149128 2.079 1.801 22.045 -1.6764 -0.4312 0.1747 +46355TIP3 H249129 2.133 1.666 22.005 -1.4705 -0.0316 -0.9375 +46356TIP3 OH249130 10.938 10.220 19.613 -0.9133 0.6678 -0.3930 +46356TIP3 H149131 11.015 10.226 19.557 -1.0779 0.8419 -0.6024 +46356TIP3 H249132 10.932 10.127 19.635 -0.3103 0.7432 0.1030 +46357TIP3 OH249133 10.088 1.344 21.728 0.5377 0.7280 0.2961 +46357TIP3 H149134 10.182 1.334 21.713 0.3593 -1.0838 0.2163 +46357TIP3 H249135 10.081 1.424 21.780 2.0983 0.9784 0.1797 +46358TIP3 OH249136 5.647 2.242 19.456 -0.1454 -0.4581 0.4780 +46358TIP3 H149137 5.648 2.241 19.361 0.2591 1.4396 0.4210 +46358TIP3 H249138 5.561 2.277 19.479 0.0474 -0.1729 0.7783 +46359TIP3 OH249139 9.373 0.707 20.241 -0.4948 -0.2732 -0.0159 +46359TIP3 H149140 9.292 0.713 20.292 1.7878 0.1310 3.9891 +46359TIP3 H249141 9.422 0.786 20.265 1.2758 -0.6967 -1.9918 +46360TIP3 OH249142 8.858 1.486 1.800 0.1799 -0.4011 0.1146 +46360TIP3 H149143 8.842 1.559 1.741 0.8615 0.0928 0.5236 +46360TIP3 H249144 8.953 1.486 1.812 0.0205 -0.2514 1.5128 +46361TIP3 OH249145 4.802 3.850 19.544 0.4079 -0.0633 -0.8495 +46361TIP3 H149146 4.865 3.806 19.602 -1.3122 0.4323 1.5360 +46361TIP3 H249147 4.765 3.780 19.491 0.5174 -0.8956 0.1394 +46362TIP3 OH249148 4.952 2.994 2.759 -0.1166 0.0552 -0.1285 +46362TIP3 H149149 5.010 3.019 2.830 -0.5680 1.7464 -0.3039 +46362TIP3 H249150 4.912 2.912 2.788 0.7494 -0.0196 0.9186 +46363TIP3 OH249151 11.001 8.341 1.981 0.6114 0.0812 0.4013 +46363TIP3 H149152 11.008 8.246 1.979 -0.5152 -0.0062 0.0489 +46363TIP3 H249153 11.086 8.370 2.015 0.4696 -1.1118 1.9082 +46364TIP3 OH249154 2.811 3.309 21.637 -0.0101 0.2236 -0.2249 +46364TIP3 H149155 2.853 3.329 21.553 2.0166 -0.0716 0.6845 +46364TIP3 H249156 2.810 3.392 21.684 -0.6644 0.2672 -0.2931 +46365TIP3 OH249157 10.084 0.712 21.127 0.0749 0.1026 0.4794 +46365TIP3 H149158 10.087 0.617 21.137 -0.0737 0.2058 1.7340 +46365TIP3 H249159 10.156 0.744 21.182 2.8108 0.5692 -3.0613 +46366TIP3 OH249160 5.036 1.181 0.806 0.1326 0.0757 0.3147 +46366TIP3 H149161 4.981 1.194 0.729 1.1501 -0.8572 -0.6054 +46366TIP3 H249162 4.989 1.225 0.877 -0.8658 0.9010 -0.8133 +46367TIP3 OH249163 4.281 0.465 2.337 0.2217 -0.3435 0.6266 +46367TIP3 H149164 4.311 0.374 2.348 -0.7923 -0.5978 1.4822 +46367TIP3 H249165 4.290 0.481 2.243 0.7443 -1.2075 0.5090 +46368TIP3 OH249166 0.405 0.234 21.944 0.1146 0.3594 0.1544 +46368TIP3 H149167 0.366 0.175 21.879 0.0853 0.2376 0.2820 +46368TIP3 H249168 0.444 0.175 22.009 -2.0119 0.3973 1.5753 +46369TIP3 OH249169 6.152 0.181 19.802 -0.4789 -0.3267 0.2988 +46369TIP3 H149170 6.150 0.132 19.884 1.9187 0.5539 0.9673 +46369TIP3 H249171 6.103 0.127 19.741 -0.2893 -2.1891 1.7077 +46370TIP3 OH249172 1.216 11.455 20.163 0.2149 0.1387 -0.5973 +46370TIP3 H149173 1.203 11.482 20.254 -1.1989 0.6441 -0.9206 +46370TIP3 H249174 1.311 11.442 20.155 0.8388 3.3684 0.0584 +46371TIP3 OH249175 0.455 9.842 0.445 -0.2265 0.3033 0.2007 +46371TIP3 H149176 0.425 9.888 0.367 -1.6922 0.0789 0.6157 +46371TIP3 H249177 0.447 9.749 0.424 -1.1068 0.2392 0.7897 +46372TIP3 OH249178 1.193 9.465 1.248 0.1616 0.1855 0.7340 +46372TIP3 H149179 1.153 9.380 1.268 0.8618 -0.2040 0.5040 +46372TIP3 H249180 1.119 9.521 1.224 -0.2704 -0.4580 0.5297 +46373TIP3 OH249181 8.081 4.761 4.064 0.2469 0.2363 -0.8111 +46373TIP3 H149182 8.142 4.727 4.129 -1.2132 -0.2342 0.3674 +46373TIP3 H249183 8.088 4.701 3.990 -0.3304 -1.0608 0.1649 +46374TIP3 OH249184 6.231 5.402 2.913 -0.7716 -0.2551 0.5306 +46374TIP3 H149185 6.224 5.322 2.860 0.0854 0.5430 -0.8648 +46374TIP3 H249186 6.285 5.376 2.988 -2.6435 -1.6096 1.4930 +46375TIP3 OH249187 9.968 9.750 22.118 0.4577 0.2023 -0.0343 +46375TIP3 H149188 9.920 9.667 22.117 0.8970 -0.0709 0.4980 +46375TIP3 H249189 9.939 9.796 22.040 -0.6733 0.0482 0.2756 +46376TIP3 OH249190 8.643 10.360 1.776 -0.1234 0.2995 -0.1440 +46376TIP3 H149191 8.564 10.374 1.828 -0.8506 -1.3427 -0.7472 +46376TIP3 H249192 8.672 10.272 1.800 0.2406 0.0125 -1.5581 +46377TIP3 OH249193 2.058 1.540 19.256 0.3353 -0.2463 0.5241 +46377TIP3 H149194 2.059 1.601 19.329 -0.8423 0.0593 0.3066 +46377TIP3 H249195 2.132 1.481 19.273 0.7582 0.4991 1.3552 +46378TIP3 OH249196 4.486 4.549 21.952 -0.4844 0.3585 -0.4438 +46378TIP3 H149197 4.438 4.483 22.001 -0.8102 -1.2135 -2.7390 +46378TIP3 H249198 4.577 4.541 21.983 -0.8739 0.2375 0.7035 +46379TIP3 OH249199 8.017 8.989 3.736 -0.2122 -0.6714 0.4335 +46379TIP3 H149200 8.080 8.932 3.779 0.8705 -1.3278 -1.8613 +46379TIP3 H249201 8.042 9.077 3.764 0.8687 -1.0266 0.6536 +46380TIP3 OH249202 8.292 3.932 22.309 -0.4383 -0.0685 0.1055 +46380TIP3 H149203 8.258 3.979 22.233 0.4124 -1.8749 -1.4827 +46380TIP3 H249204 8.215 3.915 22.364 -1.1296 0.9597 -0.5229 +46381TIP3 OH249205 5.759 10.194 20.705 0.4208 0.1111 -0.5412 +46381TIP3 H149206 5.671 10.228 20.686 -0.4617 -1.0648 1.0649 +46381TIP3 H249207 5.755 10.103 20.677 1.3521 0.2040 -0.9986 +46382TIP3 OH249208 11.273 7.759 1.382 0.1998 0.0021 0.4892 +46382TIP3 H149209 11.251 7.671 1.351 1.2183 -0.0422 -0.1757 +46382TIP3 H249210 11.333 7.793 1.315 1.2238 0.5184 1.6357 +46383TIP3 OH249211 9.806 4.103 22.086 -0.7569 -0.0404 0.4768 +46383TIP3 H149212 9.799 4.198 22.097 1.9024 0.0291 2.8937 +46383TIP3 H249213 9.885 4.091 22.033 0.7334 -0.8427 2.7367 +46384TIP3 OH249214 5.261 3.169 2.487 0.2262 -0.1011 -0.5828 +46384TIP3 H149215 5.166 3.184 2.494 0.1355 -0.8231 -0.0962 +46384TIP3 H249216 5.277 3.093 2.543 0.7168 -1.4857 -2.5087 +46385TIP3 OH249217 5.045 7.138 3.145 -0.1713 0.2713 -0.6481 +46385TIP3 H149218 4.979 7.148 3.076 -1.8903 2.1914 1.1338 +46385TIP3 H249219 5.000 7.089 3.214 0.9394 -0.1134 -0.1818 +46386TIP3 OH249220 10.742 6.357 2.652 -0.3289 0.3496 0.2279 +46386TIP3 H149221 10.705 6.431 2.701 0.9535 0.0825 1.6819 +46386TIP3 H249222 10.800 6.313 2.714 -0.5697 -1.5350 -0.7841 +46387TIP3 OH249223 5.167 5.070 18.865 -0.0739 -0.2866 -0.0960 +46387TIP3 H149224 5.165 5.023 18.782 -1.2112 -0.2442 -0.1171 +46387TIP3 H249225 5.120 5.012 18.926 0.0527 0.0341 0.3114 +46388TIP3 OH249226 2.968 4.923 22.041 -0.1960 -0.1004 0.2502 +46388TIP3 H149227 3.061 4.898 22.048 0.3800 1.8933 0.4596 +46388TIP3 H249228 2.936 4.919 22.131 -0.3998 -1.0655 0.1391 +46389TIP3 OH249229 1.148 1.703 22.262 0.0763 0.0833 -0.1077 +46389TIP3 H149230 1.104 1.627 22.225 -0.2712 0.7422 -1.1069 +46389TIP3 H249231 1.242 1.683 22.256 -0.0313 -0.9483 1.1998 +46390TIP3 OH249232 8.763 11.151 0.223 -0.0874 -0.6914 0.1458 +46390TIP3 H149233 8.848 11.168 0.182 0.8548 -1.8161 1.5325 +46390TIP3 H249234 8.700 11.155 0.151 0.8086 2.1342 -0.6276 +46391TIP3 OH249235 6.399 0.139 2.788 0.1693 0.0684 -0.5431 +46391TIP3 H149236 6.434 0.196 2.719 -0.5203 1.0293 -0.1157 +46391TIP3 H249237 6.372 0.060 2.741 -0.3582 0.7342 -1.3993 +46392TIP3 OH249238 5.271 0.192 19.353 0.3469 0.1836 0.0680 +46392TIP3 H149239 5.256 0.103 19.382 2.7265 -1.1738 -2.4023 +46392TIP3 H249240 5.226 0.199 19.269 0.6768 1.1010 -0.0544 +46393TIP3 OH249241 4.135 9.448 1.503 0.1452 -0.1431 -0.7196 +46393TIP3 H149242 4.140 9.515 1.571 -1.5282 -1.0736 0.3955 +46393TIP3 H249243 4.043 9.421 1.502 0.6238 -1.9252 -1.6187 +46394TIP3 OH249244 7.546 0.615 1.728 -0.0630 0.1378 -0.8067 +46394TIP3 H149245 7.471 0.556 1.738 0.8464 -0.9870 -0.3546 +46394TIP3 H249246 7.567 0.611 1.635 0.4359 -0.8597 -0.6710 +46395TIP3 OH249247 7.026 4.156 0.476 -0.5919 0.4275 0.1583 +46395TIP3 H149248 7.103 4.204 0.446 -0.1343 -1.2652 -1.5528 +46395TIP3 H249249 7.025 4.171 0.571 0.6747 2.0981 -0.0309 +46396TIP3 OH249250 5.349 9.650 0.806 0.1720 0.3152 -0.1741 +46396TIP3 H149251 5.380 9.736 0.776 -0.6128 0.5378 -0.3675 +46396TIP3 H249252 5.414 9.623 0.871 0.1440 1.2923 0.2713 +46397TIP3 OH249253 8.463 7.211 0.953 0.1155 0.3729 -0.0322 +46397TIP3 H149254 8.551 7.220 0.917 -0.6413 2.2121 -1.5237 +46397TIP3 H249255 8.470 7.137 1.014 3.2218 1.8588 1.6177 +46398TIP3 OH249256 4.746 3.083 3.059 -0.5198 -0.2496 0.1638 +46398TIP3 H149257 4.734 3.076 2.964 0.5890 2.1554 -0.2478 +46398TIP3 H249258 4.839 3.064 3.072 -0.4697 0.3029 0.6334 +46399TIP3 OH249259 6.430 5.463 1.512 -0.1629 -0.1434 0.0313 +46399TIP3 H149260 6.394 5.432 1.429 -3.4287 -1.3387 1.7047 +46399TIP3 H249261 6.393 5.551 1.523 -2.0367 -1.0237 1.3430 +46400TIP3 OH249262 8.446 0.500 21.125 0.0367 -0.5741 0.2667 +46400TIP3 H149263 8.511 0.472 21.059 -1.0814 -1.5937 -0.4471 +46400TIP3 H249264 8.368 0.449 21.105 -1.4174 1.4835 0.3436 +46401TIP3 OH249265 10.381 4.159 1.524 0.2810 0.1509 0.3797 +46401TIP3 H149266 10.436 4.094 1.569 -0.9833 -0.0760 1.6488 +46401TIP3 H249267 10.339 4.110 1.454 0.5204 -0.0247 0.3563 +46402TIP3 OH249268 4.247 5.322 0.484 -0.2477 -0.1193 -0.6125 +46402TIP3 H149269 4.285 5.345 0.399 -1.7084 1.3206 -0.9437 +46402TIP3 H249270 4.201 5.240 0.468 1.7840 -1.3430 -0.4574 +46403TIP3 OH249271 3.234 3.432 0.072 -0.6250 0.0226 0.4898 +46403TIP3 H149272 3.297 3.383 0.124 0.7971 0.4892 -0.7272 +46403TIP3 H249273 3.228 3.384 -0.011 0.3855 1.5249 -0.5201 +46404TIP3 OH249274 0.697 0.643 2.916 -0.2788 0.0426 -0.1152 +46404TIP3 H149275 0.611 0.676 2.941 -0.6034 0.5125 -1.7544 +46404TIP3 H249276 0.753 0.662 2.992 -1.2164 1.3185 0.2853 +46405TIP3 OH249277 4.729 5.841 3.385 0.4277 0.2729 -0.3879 +46405TIP3 H149278 4.783 5.891 3.447 -0.3342 1.8654 -0.9517 +46405TIP3 H249279 4.787 5.821 3.312 0.8914 -0.2004 0.0998 +46406TIP3 OH249280 9.581 7.567 1.458 -0.4993 -0.1617 -0.8077 +46406TIP3 H149281 9.527 7.642 1.432 -1.4019 0.2724 2.0102 +46406TIP3 H249282 9.671 7.600 1.456 -0.7564 0.5425 -1.0304 +46407TIP3 OH249283 4.154 1.991 2.031 0.1901 -0.0763 0.0556 +46407TIP3 H149284 4.201 1.915 2.067 2.2218 0.8012 -0.6145 +46407TIP3 H249285 4.098 1.954 1.963 1.0515 -0.9954 -0.1790 +46408TIP3 OH249286 0.373 6.408 1.842 -0.9008 0.3599 0.2382 +46408TIP3 H149287 0.335 6.339 1.896 -1.1874 1.4792 1.5077 +46408TIP3 H249288 0.388 6.366 1.757 2.2423 -2.3415 1.8535 +46409TIP3 OH249289 3.115 1.128 1.952 -0.1078 -0.4065 -0.1086 +46409TIP3 H149290 3.040 1.069 1.954 0.7141 -1.4429 1.1777 +46409TIP3 H249291 3.190 1.071 1.935 0.5621 0.4343 -0.0413 +46410TIP3 OH249292 4.002 5.370 21.706 -0.6260 -0.1597 -0.3554 +46410TIP3 H149293 3.909 5.348 21.715 -0.7784 0.0441 -1.3187 +46410TIP3 H249294 4.007 5.461 21.734 -0.6966 -0.2051 -0.1924 +46411TIP3 OH249295 6.915 5.187 3.349 -0.2134 0.2355 -0.0122 +46411TIP3 H149296 6.865 5.238 3.285 -0.5460 0.6240 0.5456 +46411TIP3 H249297 6.858 5.114 3.373 -0.0676 0.0591 -0.1961 +46412TIP3 OH249298 11.386 5.547 20.978 0.1594 0.4708 -0.3278 +46412TIP3 H149299 11.411 5.556 20.886 -0.6637 1.7464 -0.4592 +46412TIP3 H249300 11.427 5.622 21.021 1.2946 -0.6146 0.5431 +46413TIP3 OH249301 6.171 11.044 0.348 0.5883 -0.6002 0.0967 +46413TIP3 H149302 6.119 11.023 0.271 0.3816 -0.0488 0.0822 +46413TIP3 H249303 6.193 10.959 0.386 -1.5963 -0.8358 0.9605 +46414TIP3 OH249304 10.929 11.182 2.791 -0.0815 -0.4339 0.3956 +46414TIP3 H149305 10.860 11.164 2.855 1.2689 -3.3011 1.1918 +46414TIP3 H249306 10.934 11.278 2.789 -1.3660 -0.1854 3.3046 +46415TIP3 OH249307 6.894 4.352 22.123 0.5876 -0.6172 0.0258 +46415TIP3 H149308 6.917 4.268 22.161 -0.7748 -0.6311 0.8589 +46415TIP3 H249309 6.959 4.413 22.158 -1.0910 -0.4547 3.1532 +46416TIP3 OH249310 1.630 2.021 18.918 0.3116 0.0641 0.1926 +46416TIP3 H149311 1.652 2.064 18.835 1.2816 -0.6413 0.0657 +46416TIP3 H249312 1.698 1.955 18.929 1.2212 1.2607 2.4151 +46417TIP3 OH249313 1.759 1.225 19.234 0.4677 -0.0445 0.2627 +46417TIP3 H149314 1.728 1.204 19.323 1.2145 -0.6369 0.3970 +46417TIP3 H249315 1.760 1.320 19.231 1.1749 0.0013 1.1751 +46418TIP3 OH249316 3.053 9.638 3.132 0.5114 -0.8099 0.3213 +46418TIP3 H149317 3.122 9.610 3.192 0.0212 -0.6681 0.9668 +46418TIP3 H249318 3.081 9.723 3.100 1.1511 -1.2325 -0.2642 +46419TIP3 OH249319 10.523 6.713 20.166 -0.2816 -0.0604 -0.0800 +46419TIP3 H149320 10.579 6.785 20.135 1.1531 -1.1348 -0.1154 +46419TIP3 H249321 10.568 6.682 20.245 -1.9595 0.3521 1.0711 +46420TIP3 OH249322 8.955 9.193 2.277 -0.4901 -0.9781 -0.9210 +46420TIP3 H149323 8.907 9.132 2.333 -0.8993 0.7427 0.7033 +46420TIP3 H249324 8.889 9.256 2.248 0.3818 0.2467 -0.3248 +46421TIP3 OH249325 6.720 9.643 19.372 0.7051 0.0219 0.0184 +46421TIP3 H149326 6.679 9.567 19.331 -1.4355 1.2367 -0.2493 +46421TIP3 H249327 6.751 9.697 19.299 -0.0811 0.5816 0.0794 +46422TIP3 OH249328 6.596 10.906 0.430 0.1169 -0.4431 -0.2125 +46422TIP3 H149329 6.688 10.881 0.439 0.8012 1.8316 -0.3250 +46422TIP3 H249330 6.599 10.995 0.395 -2.0816 0.4598 1.6807 +46423TIP3 OH249331 3.419 9.246 3.611 0.1059 -0.0744 -0.4444 +46423TIP3 H149332 3.388 9.199 3.688 -0.1274 -0.2576 -0.6465 +46423TIP3 H249333 3.399 9.338 3.629 0.7669 -0.0229 0.0458 +46424TIP3 OH249334 5.377 6.961 1.380 0.7423 -0.1227 -0.0455 +46424TIP3 H149335 5.363 6.874 1.417 0.0148 0.0064 0.0052 +46424TIP3 H249336 5.299 7.010 1.405 1.9337 1.0981 1.4733 +46425TIP3 OH249337 3.162 9.335 21.538 0.1257 0.2595 -0.3976 +46425TIP3 H149338 3.141 9.428 21.532 1.5473 0.7426 1.3587 +46425TIP3 H249339 3.100 9.301 21.603 -1.5846 -0.4708 -2.3057 +46426TIP3 OH249340 5.401 3.185 2.100 -0.3098 -0.6026 0.1344 +46426TIP3 H149341 5.325 3.161 2.047 -0.5544 -1.1954 0.7365 +46426TIP3 H249342 5.457 3.107 2.099 -1.5035 -1.6135 2.8034 +46427TIP3 OH249343 2.321 3.735 19.422 1.2469 -0.3231 -0.0412 +46427TIP3 H149344 2.276 3.714 19.504 3.0121 -2.1310 0.5575 +46427TIP3 H249345 2.310 3.829 19.411 -0.0215 -0.2364 1.6509 +46428TIP3 OH249346 5.435 1.462 19.986 -0.0276 0.5777 0.4231 +46428TIP3 H149347 5.386 1.387 19.952 -0.6834 -0.6318 3.6621 +46428TIP3 H249348 5.523 1.453 19.948 -0.4189 -1.1782 -0.1462 +46429TIP3 OH249349 5.167 10.251 19.112 -0.1429 -0.2001 0.6547 +46429TIP3 H149350 5.184 10.167 19.155 2.7312 -0.0959 -0.0546 +46429TIP3 H249351 5.254 10.282 19.085 -1.1360 2.8814 0.6372 +46430TIP3 OH249352 6.548 11.294 2.560 0.1044 -0.1470 0.0496 +46430TIP3 H149353 6.549 11.377 2.512 0.2231 -0.7788 -1.0737 +46430TIP3 H249354 6.632 11.292 2.605 -0.0858 0.5383 0.4645 +46431TIP3 OH249355 6.511 5.780 22.478 -0.0501 0.9038 0.6749 +46431TIP3 H149356 6.434 5.836 22.463 -0.9295 0.3615 2.7694 +46431TIP3 H249357 6.475 5.691 22.480 0.8475 0.5301 0.4039 +46432TIP3 OH249358 8.344 10.767 1.856 -0.1824 -0.8540 -0.4330 +46432TIP3 H149359 8.288 10.844 1.842 0.4051 -0.2515 0.4354 +46432TIP3 H249360 8.286 10.702 1.896 -0.1674 -0.0377 0.9924 +46433TIP3 OH249361 1.300 2.422 18.709 0.3309 0.8781 -0.0563 +46433TIP3 H149362 1.388 2.392 18.688 0.6545 2.2421 -0.7392 +46433TIP3 H249363 1.295 2.511 18.673 -1.4634 0.6830 -0.3968 +46434TIP3 OH249364 1.492 4.898 20.416 -0.1808 0.5716 -0.3498 +46434TIP3 H149365 1.521 4.988 20.400 -0.8952 0.6033 -1.6407 +46434TIP3 H249366 1.485 4.891 20.511 1.6336 1.3039 -0.1245 +46435TIP3 OH249367 9.121 6.870 22.391 -0.4325 -0.2943 -0.4341 +46435TIP3 H149368 9.179 6.944 22.374 -0.9863 0.0683 -0.8163 +46435TIP3 H249369 9.090 6.884 22.480 -1.5121 0.6524 -0.9205 +46436TIP3 OH249370 4.201 5.590 2.235 0.2893 0.8921 0.2560 +46436TIP3 H149371 4.173 5.663 2.291 -1.6615 1.5530 -1.4890 +46436TIP3 H249372 4.240 5.632 2.159 1.3550 0.0183 0.2859 +46437TIP3 OH249373 4.995 5.068 1.926 -0.1512 1.0153 -0.2153 +46437TIP3 H149374 5.074 5.024 1.957 -0.2049 2.2045 1.8201 +46437TIP3 H249375 4.972 5.023 1.844 0.2636 -2.1351 1.2402 +46438TIP3 OH249376 5.189 10.416 21.513 -0.0408 -0.2469 0.1621 +46438TIP3 H149377 5.136 10.467 21.575 -0.1885 -1.4119 1.0203 +46438TIP3 H249378 5.239 10.482 21.465 -0.2054 0.7102 1.2635 +46439TIP3 OH249379 2.245 9.491 20.655 -0.5490 0.4794 0.4500 +46439TIP3 H149380 2.174 9.521 20.712 -1.2649 -1.3537 0.5813 +46439TIP3 H249381 2.205 9.486 20.568 -0.2930 0.3702 0.3389 +46440TIP3 OH249382 7.757 8.521 0.641 0.2280 -0.4899 -0.2237 +46440TIP3 H149383 7.791 8.597 0.593 0.0193 0.7202 1.4847 +46440TIP3 H249384 7.693 8.558 0.702 -0.8505 -2.2072 -0.2652 +46441TIP3 OH249385 10.956 4.550 2.392 0.0053 0.1550 0.3260 +46441TIP3 H149386 10.924 4.518 2.476 -1.4596 -0.6553 -0.4997 +46441TIP3 H249387 10.941 4.478 2.331 2.1062 0.2909 -0.4399 +46442TIP3 OH249388 8.267 9.370 0.449 -0.2165 0.5007 0.5603 +46442TIP3 H149389 8.233 9.281 0.453 1.5433 -0.1998 1.1171 +46442TIP3 H249390 8.200 9.423 0.493 -1.3204 -0.5101 0.1596 +46443TIP3 OH249391 0.081 1.818 21.538 0.6835 0.2486 0.0863 +46443TIP3 H149392 0.082 1.861 21.624 2.8331 0.6854 -0.0942 +46443TIP3 H249393 -0.011 1.816 21.513 0.1342 1.2506 1.8440 +46444TIP3 OH249394 9.508 3.706 2.900 -0.0618 -0.1501 -0.2953 +46444TIP3 H149395 9.549 3.788 2.873 2.5364 -1.5284 -0.9319 +46444TIP3 H249396 9.566 3.671 2.968 -2.4911 -0.3125 1.8318 +46445TIP3 OH249397 6.202 9.828 20.846 0.2050 -0.5014 0.1998 +46445TIP3 H149398 6.237 9.828 20.757 -0.3897 -2.0742 -0.0632 +46445TIP3 H249399 6.216 9.917 20.877 -1.8943 0.8423 -2.3779 +46446TIP3 OH249400 9.961 9.307 0.730 -0.3599 -0.0848 -0.0276 +46446TIP3 H149401 9.884 9.281 0.780 -0.9009 0.5984 -0.4810 +46446TIP3 H249402 9.926 9.354 0.654 0.4957 0.1098 -0.3184 +46447TIP3 OH249403 7.055 11.294 3.657 0.1660 0.3763 0.1510 +46447TIP3 H149404 6.981 11.236 3.642 0.3143 0.2908 -0.2599 +46447TIP3 H249405 7.056 11.308 3.752 -0.1769 0.1191 0.1926 +46448TIP3 OH249406 1.843 4.558 19.573 -0.2399 -0.4034 0.5364 +46448TIP3 H149407 1.814 4.593 19.489 0.0476 0.8334 0.9313 +46448TIP3 H249408 1.779 4.592 19.636 0.0627 -0.5682 0.9359 +46449TIP3 OH249409 2.234 7.234 21.862 -0.3977 0.2434 0.3153 +46449TIP3 H149410 2.325 7.243 21.835 -0.8784 -0.8770 -1.9127 +46449TIP3 H249411 2.201 7.324 21.868 0.5238 0.6125 -0.0647 +46450TIP3 OH249412 8.474 5.744 21.098 0.2055 -0.0319 0.3531 +46450TIP3 H149413 8.439 5.709 21.016 2.7358 -1.4482 -0.2121 +46450TIP3 H249414 8.428 5.696 21.166 1.8673 -2.8834 -0.3809 +46451TIP3 OH249415 2.915 6.040 20.797 -0.6635 0.0683 0.1831 +46451TIP3 H149416 2.823 6.028 20.770 -0.6463 0.8914 -0.2833 +46451TIP3 H249417 2.964 6.033 20.715 -0.4052 0.5931 0.2947 +46452TIP3 OH249418 8.533 8.482 2.020 -0.1755 -0.9550 0.5049 +46452TIP3 H149419 8.471 8.546 1.985 0.2316 -1.1009 -0.5120 +46452TIP3 H249420 8.608 8.487 1.960 1.7522 0.7627 2.8559 +46453TIP3 OH249421 1.733 3.438 22.012 0.3560 0.6337 -0.3360 +46453TIP3 H149422 1.783 3.500 22.065 0.8619 -0.5458 0.6178 +46453TIP3 H249423 1.766 3.352 22.038 -0.3555 -0.0499 -1.5908 +46454TIP3 OH249424 8.227 9.442 19.498 -0.2357 -0.0722 -0.5254 +46454TIP3 H149425 8.232 9.410 19.589 -3.4343 -1.8847 -0.8248 +46454TIP3 H249426 8.197 9.366 19.448 1.6260 0.8186 -3.2200 +46455TIP3 OH249427 9.888 3.042 22.425 -0.2651 -0.2492 -0.1137 +46455TIP3 H149428 9.886 2.964 22.480 -0.6097 -0.3462 -0.2548 +46455TIP3 H249429 9.978 3.049 22.395 0.1430 0.3247 1.1892 +46456TIP3 OH249430 8.679 9.458 0.826 0.1032 -0.6174 -0.8380 +46456TIP3 H149431 8.602 9.467 0.769 -0.6872 0.5226 0.3530 +46456TIP3 H249432 8.746 9.512 0.784 -0.3286 -0.1421 -0.9233 +46457TIP3 OH249433 7.989 3.892 22.269 0.0263 -0.0645 -0.1398 +46457TIP3 H149434 7.917 3.903 22.206 0.2001 0.4406 -0.2509 +46457TIP3 H249435 8.068 3.907 22.218 0.2089 -0.4453 0.0258 +46458TIP3 OH249436 7.549 3.846 20.607 -0.0187 0.3930 0.4271 +46458TIP3 H149437 7.518 3.767 20.563 -2.2340 0.8000 1.1412 +46458TIP3 H249438 7.606 3.814 20.676 0.9434 -0.4182 -0.6902 +46459TIP3 OH249439 1.163 1.725 0.873 0.2061 -0.2335 0.0748 +46459TIP3 H149440 1.227 1.794 0.857 0.6908 -0.9457 -1.2338 +46459TIP3 H249441 1.213 1.644 0.870 -0.2888 -0.6540 1.9770 +46460TIP3 OH249442 7.810 10.899 3.133 0.5070 -0.2784 -0.2967 +46460TIP3 H149443 7.737 10.923 3.190 -1.2190 -1.9497 -1.6549 +46460TIP3 H249444 7.847 10.821 3.174 -1.1011 -1.8279 -1.6237 +46461TIP3 OH249445 10.063 1.048 19.873 -0.2058 0.2450 -0.3696 +46461TIP3 H149446 9.980 1.080 19.908 0.0077 0.3640 0.0279 +46461TIP3 H249447 10.083 0.970 19.924 -0.4682 -0.2372 -0.9967 +46462TIP3 OH249448 10.876 2.500 3.295 0.1024 0.3882 -0.1195 +46462TIP3 H149449 10.891 2.578 3.348 -1.4924 -1.3739 3.2721 +46462TIP3 H249450 10.782 2.501 3.277 0.0359 -0.8179 0.0943 +46463TIP3 OH249451 9.398 10.040 1.061 0.3727 0.0298 -0.2189 +46463TIP3 H149452 9.382 10.046 0.967 0.7425 1.1707 -0.2221 +46463TIP3 H249453 9.312 10.020 1.099 -0.1956 1.5488 -0.6386 +46464TIP3 OH249454 8.854 2.628 2.868 -0.8190 0.3733 -0.2490 +46464TIP3 H149455 8.942 2.662 2.859 -0.9058 0.6601 -0.0483 +46464TIP3 H249456 8.863 2.533 2.857 -0.2349 0.2017 1.3593 +46465TIP3 OH249457 6.971 8.433 0.553 -0.2892 0.0255 -0.6144 +46465TIP3 H149458 6.953 8.376 0.478 -1.1201 -0.8216 0.1878 +46465TIP3 H249459 6.998 8.516 0.515 0.4813 -0.7488 -1.8338 +46466TIP3 OH249460 0.551 2.247 19.111 -0.9769 -0.1242 0.3849 +46466TIP3 H149461 0.625 2.276 19.164 -0.6242 0.5269 -0.4345 +46466TIP3 H249462 0.478 2.301 19.142 -0.9989 -0.4077 0.8427 +46467TIP3 OH249463 7.642 10.839 19.340 0.3731 0.5145 0.2694 +46467TIP3 H149464 7.728 10.805 19.317 -0.5238 -1.7703 0.0939 +46467TIP3 H249465 7.604 10.867 19.256 0.0688 -0.6710 -0.0070 +46468TIP3 OH249466 0.057 8.636 2.933 -0.1980 0.2393 0.2584 +46468TIP3 H149467 0.149 8.625 2.911 -0.5103 -0.2510 -0.8592 +46468TIP3 H249468 0.046 8.592 3.017 0.3926 -0.4980 -0.0482 +46469TIP3 OH249469 11.604 6.638 1.295 0.0208 0.4767 -0.5073 +46469TIP3 H149470 11.599 6.733 1.281 2.1763 0.8982 1.0489 +46469TIP3 H249471 11.520 6.615 1.334 -0.9966 1.5021 -1.9988 +46470TIP3 OH249472 9.376 1.237 20.432 0.6300 0.4780 0.0787 +46470TIP3 H149473 9.355 1.326 20.403 -0.8589 -0.3056 -1.4103 +46470TIP3 H249474 9.353 1.236 20.525 -0.5468 1.3167 -0.1739 +46471TIP3 OH249475 2.432 3.877 20.633 0.4596 0.2780 0.3962 +46471TIP3 H149476 2.342 3.908 20.636 -0.2246 -1.6897 1.4628 +46471TIP3 H249477 2.465 3.891 20.722 1.9052 2.7309 -0.4147 +46472TIP3 OH249478 2.955 0.896 18.274 0.0434 -0.9729 0.0681 +46472TIP3 H149479 3.022 0.961 18.255 0.4797 -1.7066 -1.0194 +46472TIP3 H249480 3.003 0.823 18.313 -0.1411 -1.3913 -0.4639 +46473TIP3 OH249481 5.409 10.532 2.929 -0.0149 0.2923 0.5500 +46473TIP3 H149482 5.334 10.591 2.922 -0.6418 -0.4038 1.2578 +46473TIP3 H249483 5.425 10.503 2.839 -0.3681 0.7068 0.3480 +46474TIP3 OH249484 8.710 1.315 1.179 -0.3496 0.2489 -0.0042 +46474TIP3 H149485 8.654 1.299 1.104 -0.9226 -2.1657 0.8468 +46474TIP3 H249486 8.653 1.360 1.242 -0.4041 0.5907 -0.2926 +46475TIP3 OH249487 7.267 10.726 1.791 0.1166 -0.2266 -0.2074 +46475TIP3 H149488 7.172 10.735 1.781 0.2903 0.3870 -1.5044 +46475TIP3 H249489 7.293 10.803 1.842 0.3045 1.5024 -2.7301 +46476TIP3 OH249490 9.310 2.405 20.140 0.2633 0.3274 -0.7382 +46476TIP3 H149491 9.332 2.363 20.223 0.0281 0.1511 -0.7655 +46476TIP3 H249492 9.222 2.439 20.153 -0.2844 -0.8166 -1.3453 +46477TIP3 OH249493 10.853 5.512 1.120 0.3517 -0.1368 0.1762 +46477TIP3 H149494 10.850 5.543 1.211 -0.9507 -0.9347 0.4326 +46477TIP3 H249495 10.946 5.492 1.105 0.6944 0.6474 1.0890 +46478TIP3 OH249496 3.644 0.585 19.665 -0.2217 -0.5795 0.0861 +46478TIP3 H149497 3.667 0.672 19.632 -0.3255 -1.0489 -1.3232 +46478TIP3 H249498 3.555 0.570 19.631 -1.0865 -0.3745 2.1449 +46479TIP3 OH249499 3.003 2.250 19.971 -0.5258 0.0389 -0.2542 +46479TIP3 H149500 2.919 2.269 20.013 0.3743 -0.2922 1.7947 +46479TIP3 H249501 3.016 2.323 19.909 -1.5054 1.0287 0.6685 +46480TIP3 OH249502 9.386 3.862 18.631 -0.2539 0.0552 0.5645 +46480TIP3 H149503 9.331 3.784 18.621 -0.4498 0.1299 0.9920 +46480TIP3 H249504 9.452 3.855 18.562 0.6617 -1.2698 1.5203 +46481TIP3 OH249505 8.335 4.994 1.132 -0.1873 -0.2531 0.2602 +46481TIP3 H149506 8.398 4.923 1.146 0.0998 0.0478 0.5374 +46481TIP3 H249507 8.321 5.031 1.220 0.1824 0.4498 0.0398 +46482TIP3 OH249508 7.369 10.943 18.438 -0.3659 -0.4492 -1.2264 +46482TIP3 H149509 7.384 10.854 18.469 1.7986 0.4156 0.5416 +46482TIP3 H249510 7.275 10.958 18.450 -0.1879 -1.2192 2.4216 +46483TIP3 OH249511 4.904 3.219 3.991 -0.3357 0.1332 -0.5366 +46483TIP3 H149512 4.980 3.205 4.047 0.3507 -1.4410 -1.7672 +46483TIP3 H249513 4.840 3.155 4.020 0.3013 -1.2033 -1.9523 +46484TIP3 OH249514 8.127 6.156 3.318 -0.2402 0.5121 0.3163 +46484TIP3 H149515 8.083 6.116 3.393 0.5205 -0.3934 0.2910 +46484TIP3 H249516 8.081 6.119 3.242 0.0700 0.1396 0.3065 +46485TIP3 OH249517 1.581 5.523 18.938 0.0295 0.5142 0.2183 +46485TIP3 H149518 1.540 5.489 18.859 -0.5160 1.3534 0.1175 +46485TIP3 H249519 1.653 5.463 18.957 -0.6760 -0.4673 -0.1340 +46486TIP3 OH249520 9.750 11.563 0.978 0.0279 -0.0588 0.6149 +46486TIP3 H149521 9.672 11.604 1.015 -0.7474 0.3101 -1.2992 +46486TIP3 H249522 9.746 11.472 1.008 -2.0290 -0.4667 -0.7094 +46487TIP3 OH249523 2.196 6.555 20.912 0.0598 0.2642 -0.0786 +46487TIP3 H149524 2.157 6.533 20.996 0.7745 0.7465 0.3977 +46487TIP3 H249525 2.134 6.617 20.872 -0.6767 -0.5889 -0.2785 +46488TIP3 OH249526 6.432 0.439 20.880 0.0184 -0.1636 0.4485 +46488TIP3 H149527 6.423 0.435 20.975 -0.4746 2.8847 0.6325 +46488TIP3 H249528 6.394 0.357 20.848 -1.9169 -0.2687 2.7774 +46489TIP3 OH249529 0.698 8.226 21.815 0.4397 -0.5072 0.2557 +46489TIP3 H149530 0.737 8.143 21.843 -0.9342 -0.9290 1.0076 +46489TIP3 H249531 0.652 8.258 21.893 1.2842 1.1873 0.1085 +46490TIP3 OH249532 2.111 2.222 20.620 0.1507 0.8565 0.3729 +46490TIP3 H149533 2.025 2.198 20.654 -1.8433 2.9666 -2.7251 +46490TIP3 H249534 2.132 2.304 20.664 -0.5353 1.5088 -0.4845 +46491TIP3 OH249535 4.162 5.702 18.787 -0.0542 -0.3523 -0.1508 +46491TIP3 H149536 4.172 5.752 18.706 0.0851 0.0489 0.1081 +46491TIP3 H249537 4.191 5.614 18.765 -0.4231 -0.3540 -0.6515 +46492TIP3 OH249538 3.490 6.117 3.966 -0.2629 0.1033 -0.3300 +46492TIP3 H149539 3.416 6.113 4.026 1.4092 -0.4935 1.8473 +46492TIP3 H249540 3.524 6.028 3.964 2.3912 0.9032 1.5841 +46493TIP3 OH249541 9.804 6.131 9.039 0.0121 0.3127 0.5332 +46493TIP3 H149542 9.757 6.166 8.964 0.5105 1.9785 0.9680 +46493TIP3 H249543 9.794 6.197 9.107 -0.4885 -1.1838 1.9930 +46494TIP3 OH249544 1.136 4.170 21.130 -0.4232 0.3462 1.0125 +46494TIP3 H149545 1.212 4.130 21.087 -0.0629 0.2362 1.7333 +46494TIP3 H249546 1.160 4.263 21.137 -0.1680 0.2400 1.6160 +46495TIP3 OH249547 9.241 11.427 1.693 0.6059 -0.0536 0.0262 +46495TIP3 H149548 9.301 11.491 1.654 0.8814 -0.5006 -0.3022 +46495TIP3 H249549 9.154 11.463 1.679 0.8310 1.1063 1.4193 +46496TIP3 OH249550 10.073 3.850 0.553 0.2830 0.0505 -0.4513 +46496TIP3 H149551 10.166 3.869 0.541 0.0935 -0.2645 -2.8867 +46496TIP3 H249552 10.028 3.913 0.496 -0.8712 -1.1080 -0.8681 +46497TIP3 OH249553 4.187 10.001 21.324 -0.0854 0.4463 -0.1910 +46497TIP3 H149554 4.204 9.935 21.392 1.4081 -0.2008 -1.1299 +46497TIP3 H249555 4.271 10.009 21.278 -0.8922 1.3263 -1.5659 +46498TIP3 OH249556 6.522 8.911 3.933 0.7183 -0.1284 0.1768 +46498TIP3 H149557 6.489 8.883 4.018 0.6441 -0.7631 -0.0543 +46498TIP3 H249558 6.520 8.832 3.879 -1.7251 0.7766 -1.2265 +46499TIP3 OH249559 3.785 1.911 12.158 -0.0801 -0.0104 -0.1853 +46499TIP3 H149560 3.709 1.963 12.186 -1.3699 -0.6031 -2.3756 +46499TIP3 H249561 3.772 1.897 12.065 2.0655 -1.2878 -0.3585 +46500TIP3 OH249562 2.567 10.985 20.579 0.3632 -0.2536 0.0512 +46500TIP3 H149563 2.635 10.940 20.531 -0.1972 0.5840 -1.6279 +46500TIP3 H249564 2.486 10.938 20.557 0.3429 -1.2227 1.9946 +46501TIP3 OH249565 4.995 6.619 2.570 0.4105 -0.2543 -0.0239 +46501TIP3 H149566 5.080 6.607 2.529 0.8786 -0.6800 1.0389 +46501TIP3 H249567 5.011 6.681 2.641 -0.3253 0.2342 -0.2709 +46502TIP3 OH249568 0.919 11.001 3.455 -0.1707 -0.0350 0.4023 +46502TIP3 H149569 0.997 10.988 3.508 -0.9462 0.5826 1.7372 +46502TIP3 H249570 0.862 10.927 3.476 -0.3938 0.0964 0.2738 +46503TIP3 OH249571 5.544 5.778 18.559 -0.0509 -0.1763 -0.0760 +46503TIP3 H149572 5.480 5.840 18.593 -0.7141 -0.6738 -0.3916 +46503TIP3 H249573 5.492 5.703 18.530 0.6924 -0.6847 -0.1371 +46504TIP3 OH249574 6.028 3.049 21.469 -0.0304 -0.1554 0.0810 +46504TIP3 H149575 5.943 3.078 21.500 -1.1899 -1.1402 -1.9761 +46504TIP3 H249576 6.059 3.120 21.412 2.3438 1.9052 3.5699 +46505TIP3 OH249577 1.383 2.942 1.173 -0.1342 0.4681 0.1103 +46505TIP3 H149578 1.310 2.880 1.167 0.1830 0.1288 -0.3059 +46505TIP3 H249579 1.416 2.948 1.083 -0.6345 1.8196 -0.0027 +46506TIP3 OH249580 7.483 2.848 3.661 -0.2728 -0.3382 -0.0683 +46506TIP3 H149581 7.427 2.810 3.593 -1.1739 0.1478 0.3905 +46506TIP3 H249582 7.559 2.790 3.664 -0.1073 -0.2487 -1.6380 +46507TIP3 OH249583 3.039 0.231 20.654 0.4482 0.2738 0.6490 +46507TIP3 H149584 3.054 0.139 20.675 0.2446 -0.2194 -1.2125 +46507TIP3 H249585 2.948 0.247 20.678 0.8418 0.3715 2.1716 +46508TIP3 OH249586 8.315 11.582 1.817 0.7743 -0.2690 -0.0312 +46508TIP3 H149587 8.222 11.560 1.814 0.8585 -0.5484 -0.9147 +46508TIP3 H249588 8.341 11.566 1.908 0.2223 -1.3130 -0.0423 +46509TIP3 OH249589 9.587 0.718 7.840 -0.3606 -0.5717 0.1750 +46509TIP3 H149590 9.513 0.708 7.781 -1.4041 2.1637 0.8610 +46509TIP3 H249591 9.558 0.680 7.923 -2.9493 4.0262 1.7739 +46510TIP3 OH249592 5.388 6.466 0.126 -0.6310 -0.1833 0.0038 +46510TIP3 H149593 5.461 6.517 0.161 0.1468 -0.2959 -1.3733 +46510TIP3 H249594 5.345 6.429 0.203 1.0338 -0.4691 0.8294 +46511TIP3 OH249595 9.831 8.910 21.656 0.2625 0.0545 0.6300 +46511TIP3 H149596 9.766 8.944 21.595 0.0799 -0.0986 0.7373 +46511TIP3 H249597 9.805 8.946 21.741 1.3724 1.4944 0.3952 +46512TIP3 OH249598 1.364 9.204 21.239 -0.2402 0.3265 0.2416 +46512TIP3 H149599 1.363 9.233 21.147 -1.1908 0.0126 0.1459 +46512TIP3 H249600 1.385 9.111 21.234 1.0665 0.5918 0.4419 +46513TIP3 OH249601 1.138 5.226 20.711 0.3134 0.3401 0.1642 +46513TIP3 H149602 1.070 5.162 20.692 0.6778 0.0726 -0.2746 +46513TIP3 H249603 1.195 5.224 20.634 1.1129 0.1709 0.7436 +46514TIP3 OH249604 1.635 9.605 0.432 0.5174 -0.1638 -0.0823 +46514TIP3 H149605 1.608 9.519 0.399 -0.1236 0.4547 -1.2641 +46514TIP3 H249606 1.625 9.600 0.527 -0.3966 -1.0965 -0.2211 +46515TIP3 OH249607 4.568 8.240 2.157 -0.3781 -0.3625 0.1035 +46515TIP3 H149608 4.484 8.239 2.112 -0.1913 -1.0390 -0.2531 +46515TIP3 H249609 4.595 8.148 2.158 -0.4733 -0.3991 1.7861 +46516TIP3 OH249610 2.453 4.742 20.530 0.2354 -1.2030 -1.0132 +46516TIP3 H149611 2.375 4.765 20.580 -0.0001 -0.2242 -1.7882 +46516TIP3 H249612 2.510 4.697 20.592 2.6460 5.0545 2.1317 +46517TIP3 OH249613 2.582 5.121 19.537 -0.1499 0.8113 -0.1626 +46517TIP3 H149614 2.662 5.137 19.587 -1.0431 -0.8905 1.9751 +46517TIP3 H249615 2.611 5.112 19.447 1.9459 1.0657 0.4355 +46518TIP3 OH249616 9.825 11.548 20.694 -0.2382 -0.4249 0.1740 +46518TIP3 H149617 9.862 11.616 20.638 -0.8501 0.1589 0.4605 +46518TIP3 H249618 9.882 11.472 20.681 1.3805 0.5960 1.0158 +46519TIP3 OH249619 2.894 3.231 1.851 -0.3487 1.1957 -0.6110 +46519TIP3 H149620 2.906 3.136 1.850 -0.1622 1.1067 2.1258 +46519TIP3 H249621 2.970 3.266 1.803 0.7985 0.0174 0.2996 +46520TIP3 OH249622 6.857 10.004 2.286 0.3864 0.2404 0.5281 +46520TIP3 H149623 6.805 9.953 2.348 0.4010 0.5304 0.7786 +46520TIP3 H249624 6.924 9.943 2.256 0.4298 0.1243 0.8596 +46521TIP3 OH249625 5.821 8.053 3.134 0.1744 0.1843 -0.4021 +46521TIP3 H149626 5.892 8.017 3.081 0.5622 2.1274 -1.2933 +46521TIP3 H249627 5.745 7.999 3.113 1.0084 -0.9513 -0.6233 +46522TIP3 OH249628 6.916 9.092 18.963 0.7879 -0.2613 0.3453 +46522TIP3 H149629 6.932 9.183 18.987 -0.8616 0.4172 -0.8399 +46522TIP3 H249630 6.913 9.093 18.867 -1.8495 -0.9837 0.3237 +46523TIP3 OH249631 0.936 8.633 0.738 0.2229 0.0983 0.1277 +46523TIP3 H149632 0.859 8.634 0.795 -0.6418 -2.4651 -0.8447 +46523TIP3 H249633 0.928 8.712 0.685 -0.9991 0.5555 0.9606 +46524TIP3 OH249634 5.075 10.705 20.771 -0.5371 -0.1152 0.5864 +46524TIP3 H149635 5.084 10.679 20.862 -0.5033 -1.4204 0.2280 +46524TIP3 H249636 5.083 10.800 20.772 -1.2910 -0.0514 2.0233 +46525TIP3 OH249637 0.436 9.205 22.307 -0.5870 0.4013 -0.3847 +46525TIP3 H149638 0.528 9.214 22.330 -0.5008 0.7335 -0.8340 +46525TIP3 H249639 0.389 9.263 22.367 -0.4784 0.4280 -0.3257 +46526TIP3 OH249640 1.978 7.510 3.042 -0.1309 -0.2265 -0.1236 +46526TIP3 H149641 1.935 7.555 3.114 1.7373 0.4207 0.6720 +46526TIP3 H249642 1.931 7.538 2.963 -0.9576 0.6361 0.6595 +46527TIP3 OH249643 4.690 3.521 0.457 -0.1633 -0.3731 -0.4225 +46527TIP3 H149644 4.663 3.583 0.389 2.4457 1.7859 0.3586 +46527TIP3 H249645 4.730 3.448 0.409 1.6742 1.1313 -1.2933 +46528TIP3 OH249646 1.532 1.848 21.976 -0.9080 -0.6283 0.2634 +46528TIP3 H149647 1.501 1.935 21.952 -0.2469 -0.0966 1.2903 +46528TIP3 H249648 1.491 1.790 21.912 0.3408 0.6474 -1.8042 +46529TIP3 OH249649 4.825 4.287 20.711 0.1117 -0.1459 -0.4009 +46529TIP3 H149650 4.793 4.201 20.737 -0.2595 0.7222 2.2692 +46529TIP3 H249651 4.750 4.328 20.667 -0.6481 -0.1682 0.8421 +46530TIP3 OH249652 4.754 7.325 0.830 -0.4449 -0.4634 -0.1957 +46530TIP3 H149653 4.820 7.330 0.761 -1.2004 -0.3699 -0.9285 +46530TIP3 H249654 4.804 7.319 0.911 0.4593 -0.2797 -0.7304 +46531TIP3 OH249655 4.370 0.869 1.317 0.0321 -0.1363 -0.0976 +46531TIP3 H149656 4.455 0.906 1.296 1.1265 -2.1432 0.5068 +46531TIP3 H249657 4.306 0.933 1.284 1.7053 0.3564 -2.6459 +46532TIP3 OH249658 9.561 9.083 1.449 -0.0557 -0.5516 0.5042 +46532TIP3 H149659 9.476 9.125 1.441 0.7061 0.9850 -0.0926 +46532TIP3 H249660 9.567 9.056 1.541 -0.4216 1.0834 1.0396 +46533TIP3 OH249661 5.223 9.931 2.983 -0.0835 0.3065 -0.2598 +46533TIP3 H149662 5.150 9.871 2.972 -0.5030 0.8323 -0.3493 +46533TIP3 H249663 5.221 9.955 3.076 0.3542 -0.1494 -0.1222 +46534TIP3 OH249664 8.372 8.298 3.359 -0.0769 -0.1139 0.2321 +46534TIP3 H149665 8.407 8.300 3.270 -0.9874 -0.7111 -0.1490 +46534TIP3 H249666 8.304 8.364 3.360 1.6025 1.7254 1.2481 +46535TIP3 OH249667 1.827 8.613 0.788 -0.0315 0.2404 0.0706 +46535TIP3 H149668 1.902 8.619 0.847 0.7621 -0.5725 -0.8139 +46535TIP3 H249669 1.866 8.612 0.701 -1.1151 0.3480 -0.4284 +46536TIP3 OH249670 3.845 1.177 20.568 0.2060 0.5315 -0.0733 +46536TIP3 H149671 3.846 1.255 20.514 -1.8802 0.2879 -0.5490 +46536TIP3 H249672 3.752 1.157 20.580 0.6739 -1.6073 0.4261 +46537TIP3 OH249673 8.186 6.806 2.798 0.4271 -0.3631 -0.6600 +46537TIP3 H149674 8.212 6.760 2.719 -0.5449 -0.9503 -0.6535 +46537TIP3 H249675 8.111 6.756 2.832 0.8483 -0.1568 0.6543 +46538TIP3 OH249676 11.047 11.444 20.603 0.0035 -0.0139 -0.2674 +46538TIP3 H149677 11.013 11.516 20.657 -1.4438 -1.7194 1.2237 +46538TIP3 H249678 10.981 11.433 20.535 -0.3054 -0.5866 0.1199 +46539TIP3 OH249679 6.707 4.755 2.859 -0.4805 0.0904 -0.3255 +46539TIP3 H149680 6.716 4.765 2.953 1.1524 0.8981 -0.5307 +46539TIP3 H249681 6.661 4.833 2.830 -0.7778 -0.0488 -0.2354 +46540TIP3 OH249682 9.462 3.000 22.089 0.3268 0.4548 0.3826 +46540TIP3 H149683 9.476 2.986 21.995 1.8771 -1.3753 0.8186 +46540TIP3 H249684 9.550 3.019 22.123 -0.4343 2.8031 1.2752 +46541TIP3 OH249685 7.647 7.372 21.381 0.2613 -0.0611 -0.1872 +46541TIP3 H149686 7.649 7.286 21.339 0.9999 0.1282 -0.5621 +46541TIP3 H249687 7.701 7.362 21.459 0.2747 0.0428 -0.1827 +46542TIP3 OH249688 10.883 6.908 21.927 -0.1277 0.5488 0.3895 +46542TIP3 H149689 10.789 6.924 21.918 0.0832 1.3634 -0.5268 +46542TIP3 H249690 10.891 6.852 22.005 -1.4608 -0.5141 -0.2089 +46543TIP3 OH249691 10.239 10.159 0.870 -0.1555 -0.0210 0.1704 +46543TIP3 H149692 10.200 10.246 0.877 -1.5827 -0.7026 1.2180 +46543TIP3 H249693 10.309 10.169 0.805 -1.9201 1.3448 -1.6580 +46544TIP3 OH249694 3.008 1.640 20.616 -0.1350 -0.1200 0.4203 +46544TIP3 H149695 3.073 1.581 20.578 0.1863 -1.1454 2.4140 +46544TIP3 H249696 2.924 1.607 20.584 0.0794 -1.3897 1.1198 +46545TIP3 OH249697 6.693 7.263 20.250 -0.5005 -0.0098 0.3427 +46545TIP3 H149698 6.687 7.267 20.345 1.9073 -0.7337 0.5893 +46545TIP3 H249699 6.605 7.287 20.220 -0.5507 3.3380 2.6362 +46546TIP3 OH249700 9.297 6.113 20.983 0.2632 -0.2242 0.0433 +46546TIP3 H149701 9.386 6.128 20.950 -0.4639 -0.2233 -2.0564 +46546TIP3 H249702 9.292 6.018 20.996 0.3349 -0.3203 -0.5973 +46547TIP3 OH249703 2.324 9.824 20.826 0.5059 -0.7256 -0.0605 +46547TIP3 H149704 2.271 9.840 20.748 -0.8829 -0.9942 0.7820 +46547TIP3 H249705 2.271 9.859 20.898 2.2417 0.5201 0.6792 +46548TIP3 OH249706 5.715 3.699 3.411 0.1504 -0.3106 0.0539 +46548TIP3 H149707 5.732 3.712 3.505 -0.5934 -0.1994 0.1797 +46548TIP3 H249708 5.687 3.608 3.405 -0.1052 -0.2278 -0.0134 +46549TIP3 OH249709 6.169 1.458 20.263 0.2790 0.6648 -0.4000 +46549TIP3 H149710 6.121 1.407 20.198 0.4703 0.2288 -0.2047 +46549TIP3 H249711 6.247 1.406 20.281 -0.1029 0.4357 0.6880 +46550TIP3 OH249712 1.243 9.227 1.563 -0.2949 -0.7412 0.3429 +46550TIP3 H149713 1.178 9.293 1.587 0.2950 -0.7274 2.0491 +46550TIP3 H249714 1.267 9.186 1.646 -0.0604 -2.5788 -0.5749 +46551TIP3 OH249715 10.262 7.429 0.093 0.1226 -0.2151 -0.3000 +46551TIP3 H149716 10.236 7.447 0.183 0.5256 0.5965 -0.3364 +46551TIP3 H249717 10.302 7.343 0.096 1.7966 0.5433 0.6496 +46552TIP3 OH249718 4.831 10.907 20.585 -0.1993 -0.6320 0.4155 +46552TIP3 H149719 4.866 10.975 20.528 0.7553 -1.0398 0.5065 +46552TIP3 H249720 4.768 10.859 20.531 -3.2553 2.1703 1.1761 +46553TIP3 OH249721 10.428 9.333 1.068 0.1192 -0.1887 -0.5134 +46553TIP3 H149722 10.517 9.324 1.103 0.2273 0.8100 -0.5022 +46553TIP3 H249723 10.377 9.265 1.113 0.0534 1.5336 2.2784 +46554TIP3 OH249724 10.097 6.998 21.509 0.2162 0.3935 0.3310 +46554TIP3 H149725 10.082 7.078 21.458 -1.8228 0.2114 0.5608 +46554TIP3 H249726 10.050 7.013 21.591 1.4127 -0.2998 1.1723 +46555TIP3 OH249727 7.109 1.348 1.058 -0.0757 0.3102 -0.4135 +46555TIP3 H149728 7.078 1.435 1.030 -0.7396 0.0988 -0.3494 +46555TIP3 H249729 7.083 1.289 0.987 0.6475 0.2042 -0.6013 +46556TIP3 OH249730 2.079 6.011 0.646 0.1951 -0.0513 -1.0074 +46556TIP3 H149731 2.125 5.935 0.611 -0.2415 -1.5152 1.3687 +46556TIP3 H249732 2.024 5.976 0.716 -0.4689 2.3862 -0.1973 +46557TIP3 OH249733 10.763 6.811 21.395 -0.4538 0.1708 -0.1696 +46557TIP3 H149734 10.788 6.776 21.309 0.2785 0.9241 -0.2831 +46557TIP3 H249735 10.765 6.906 21.384 -0.8455 0.2723 0.5499 +46558TIP3 OH249736 10.353 9.148 1.277 0.3319 -0.0009 0.1857 +46558TIP3 H149737 10.322 9.057 1.282 0.9724 -0.1921 0.8571 +46558TIP3 H249738 10.428 9.151 1.336 2.1838 0.2428 -2.0615 +46559TIP3 OH249739 8.000 8.654 1.746 -0.3104 -0.2190 -0.2014 +46559TIP3 H149740 7.971 8.713 1.676 -0.6858 -0.3592 -0.1674 +46559TIP3 H249741 7.949 8.574 1.733 -0.3078 -0.2839 0.1674 +46560TIP3 OH249742 6.467 5.395 4.434 -0.1309 0.3116 -0.1840 +46560TIP3 H149743 6.445 5.487 4.448 0.4096 0.2760 1.0301 +46560TIP3 H249744 6.415 5.369 4.358 0.0717 1.7427 -0.8454 +46561TIP3 OH249745 9.615 10.453 1.326 0.0819 0.4572 -0.1441 +46561TIP3 H149746 9.560 10.377 1.308 -0.7228 0.8209 0.7290 +46561TIP3 H249747 9.668 10.427 1.402 -2.3192 1.7636 2.1162 +46562TIP3 OH249748 2.361 6.892 21.882 0.5226 -0.0465 -0.2903 +46562TIP3 H149749 2.429 6.825 21.887 1.0357 0.4534 -0.4110 +46562TIP3 H249750 2.387 6.947 21.808 0.1170 0.2941 -0.1842 +46563TIP3 OH249751 3.062 4.668 0.463 0.2362 -0.2128 0.1862 +46563TIP3 H149752 2.978 4.712 0.450 0.5558 -0.0518 -1.7630 +46563TIP3 H249753 3.038 4.578 0.484 -0.4196 0.1743 1.1352 +46564TIP3 OH249754 10.852 7.692 21.582 0.0876 0.0625 -0.4280 +46564TIP3 H149755 10.759 7.682 21.599 0.2037 -0.4577 -0.0841 +46564TIP3 H249756 10.874 7.778 21.617 -0.2448 0.1502 -0.4352 +46565TIP3 OH249757 6.235 7.429 21.661 0.4134 -0.3702 0.6805 +46565TIP3 H149758 6.292 7.482 21.605 0.6788 0.5826 1.7980 +46565TIP3 H249759 6.204 7.490 21.728 1.3630 -1.7753 2.4913 +46566TIP3 OH249760 2.523 8.105 0.348 -0.3717 0.0538 0.3853 +46566TIP3 H149761 2.598 8.150 0.309 -0.2564 0.7448 1.3562 +46566TIP3 H249762 2.546 8.012 0.345 0.5248 0.2595 0.6757 +46567TIP3 OH249763 4.454 9.238 1.559 -0.7940 -0.5254 -0.2585 +46567TIP3 H149764 4.424 9.256 1.470 -0.5197 0.5094 -0.1571 +46567TIP3 H249765 4.429 9.147 1.575 -2.6024 -0.1384 -0.6725 +46568TIP3 OH249766 10.354 1.641 3.584 -0.5008 0.9213 -0.2412 +46568TIP3 H149767 10.354 1.732 3.553 -0.7627 0.4349 -1.7126 +46568TIP3 H249768 10.268 1.607 3.560 -1.5086 1.0161 2.7166 +46569TIP3 OH249769 7.488 4.188 21.938 1.0870 0.3614 0.3402 +46569TIP3 H149770 7.555 4.161 22.001 0.1648 -0.3220 1.0537 +46569TIP3 H249771 7.431 4.247 21.987 -1.1528 -2.1433 1.0527 +46570TIP3 OH249772 9.041 9.146 1.993 0.1518 -0.2204 0.1184 +46570TIP3 H149773 9.119 9.202 1.991 -0.0596 0.0766 0.1537 +46570TIP3 H249774 8.980 9.192 2.051 0.6638 -1.4010 1.6381 +46571TIP3 OH249775 4.804 7.030 20.239 0.1760 -0.3498 0.1270 +46571TIP3 H149776 4.750 6.953 20.258 -2.0152 1.1995 0.6430 +46571TIP3 H249777 4.821 7.024 20.145 0.0536 -1.4824 0.1680 +46572TIP3 OH249778 3.052 2.917 1.380 -0.6256 -0.1672 0.3150 +46572TIP3 H149779 3.140 2.955 1.369 -1.5948 2.5552 1.0615 +46572TIP3 H249780 2.998 2.991 1.407 -3.2930 -1.6480 -0.6270 +46573TIP3 OH249781 9.802 1.784 0.552 -0.4412 0.2522 -0.2656 +46573TIP3 H149782 9.841 1.766 0.467 -0.2494 2.3879 -0.6768 +46573TIP3 H249783 9.715 1.818 0.533 -0.6365 0.1519 0.4122 +46574TIP3 OH249784 3.529 3.992 1.502 0.0716 0.3346 -0.3145 +46574TIP3 H149785 3.563 3.961 1.585 -1.0789 0.1796 0.1201 +46574TIP3 H249786 3.457 3.932 1.482 -0.0900 0.7693 -1.0859 +46575TIP3 OH249787 10.291 7.147 20.211 -0.7064 -0.6632 -0.2442 +46575TIP3 H149788 10.202 7.175 20.188 -0.0711 1.0686 -0.8047 +46575TIP3 H249789 10.326 7.109 20.131 -0.5816 -0.3538 -0.3363 +46576TIP3 OH249790 5.258 10.154 2.694 -0.2028 -0.0620 -0.3066 +46576TIP3 H149791 5.288 10.095 2.626 -0.3090 -0.2363 -0.2018 +46576TIP3 H249792 5.185 10.108 2.736 0.8558 -0.6376 0.9663 +46577TIP3 OH249793 6.607 0.890 19.812 -0.3606 -0.0536 0.0699 +46577TIP3 H149794 6.626 0.856 19.899 -1.8401 -1.5450 -0.1109 +46577TIP3 H249795 6.571 0.814 19.765 0.8627 0.5736 -2.0038 +46578TIP3 OH249796 8.531 7.124 1.258 -0.5165 0.1806 0.0437 +46578TIP3 H149797 8.537 7.138 1.353 0.2351 -0.1890 0.0552 +46578TIP3 H249798 8.619 7.140 1.226 -0.4838 -0.8852 -0.4334 +46579TIP3 OH249799 10.579 7.832 2.206 -0.3911 -0.1512 0.1064 +46579TIP3 H149800 10.551 7.874 2.125 1.4189 1.7185 0.3501 +46579TIP3 H249801 10.638 7.762 2.179 1.8186 1.7252 -0.2653 +46580TIP3 OH249802 9.307 3.987 21.167 -0.1955 -0.6323 -0.0515 +46580TIP3 H149803 9.294 3.926 21.239 0.5596 -0.9337 -0.1630 +46580TIP3 H249804 9.391 4.028 21.186 -0.1050 -0.5464 -0.6442 +46581TIP3 OH249805 6.483 5.065 1.850 -0.2136 0.3490 0.2675 +46581TIP3 H149806 6.459 5.023 1.768 2.2910 -1.2640 0.2636 +46581TIP3 H249807 6.443 5.009 1.917 0.2682 -0.0864 0.1950 +46582TIP3 OH249808 1.693 5.790 18.509 0.1762 -0.4444 0.1699 +46582TIP3 H149809 1.683 5.852 18.581 -0.3032 -1.7706 1.2956 +46582TIP3 H249810 1.759 5.727 18.540 -0.4610 -1.3681 -0.2888 +46583TIP3 OH249811 5.720 2.354 0.848 -0.2114 -0.0858 -0.1679 +46583TIP3 H149812 5.748 2.445 0.858 -0.1060 -0.2520 1.2846 +46583TIP3 H249813 5.797 2.309 0.814 0.2613 0.0814 0.6549 +46584TIP3 OH249814 9.166 4.372 22.503 0.0290 0.0182 0.0262 +46584TIP3 H149815 9.255 4.399 22.527 0.9559 -0.0183 -2.9984 +46584TIP3 H249816 9.179 4.296 22.446 -1.8155 0.9951 -1.8124 +46585TIP3 OH249817 2.691 10.888 1.841 0.0795 -0.3911 -0.1719 +46585TIP3 H149818 2.631 10.848 1.779 -1.1613 -0.6909 1.1727 +46585TIP3 H249819 2.734 10.957 1.792 -1.5534 -0.0029 -1.1064 +46586TIP3 OH249820 9.476 5.972 1.501 0.4359 0.1022 0.6746 +46586TIP3 H149821 9.559 5.971 1.454 0.9605 -0.3870 1.6128 +46586TIP3 H249822 9.460 5.881 1.525 -0.6472 0.1010 0.0368 +46587TIP3 OH249823 0.838 3.797 21.676 0.2424 -0.0094 0.3514 +46587TIP3 H149824 0.888 3.800 21.594 -1.1319 2.2318 -0.4736 +46587TIP3 H249825 0.896 3.839 21.740 0.4408 0.2173 0.0261 +46588TIP3 OH249826 4.983 0.020 21.353 -0.1567 0.0322 0.4690 +46588TIP3 H149827 5.017 0.017 21.442 0.3493 1.5804 0.3569 +46588TIP3 H249828 4.893 0.052 21.363 -0.2733 -0.2816 0.4495 +46589TIP3 OH249829 9.695 5.865 2.584 -0.0342 0.2434 0.6162 +46589TIP3 H149830 9.764 5.858 2.650 1.7487 -0.8116 -1.2533 +46589TIP3 H249831 9.741 5.875 2.502 -2.1221 -0.4736 -0.7307 +46590TIP3 OH249832 9.669 5.564 2.999 0.8322 -0.2483 0.1047 +46590TIP3 H149833 9.655 5.631 3.066 -1.4654 0.0983 -0.6300 +46590TIP3 H249834 9.762 5.571 2.977 1.2462 0.8091 1.9885 +46591TIP3 OH249835 8.042 7.171 22.042 0.1572 0.2421 0.5295 +46591TIP3 H149836 8.127 7.214 22.036 0.1835 0.0273 -0.9362 +46591TIP3 H249837 8.061 7.079 22.024 -0.5461 0.3948 -1.0774 +46592TIP3 OH249838 3.587 5.834 2.924 -0.2990 -0.3941 0.1525 +46592TIP3 H149839 3.527 5.760 2.924 0.1747 -0.7760 -0.0539 +46592TIP3 H249840 3.535 5.907 2.958 -0.9376 -0.6752 -0.2171 +46593TIP3 OH249841 5.942 4.556 0.697 0.0171 -0.0619 0.2105 +46593TIP3 H149842 5.863 4.572 0.748 -0.7785 1.4378 -1.3926 +46593TIP3 H249843 6.010 4.606 0.742 -0.4170 0.3376 0.4268 +46594TIP3 OH249844 2.474 7.247 18.943 0.4730 0.1695 0.1379 +46594TIP3 H149845 2.382 7.263 18.966 0.5316 0.5265 0.1303 +46594TIP3 H249846 2.522 7.314 18.991 0.6808 0.3328 -0.2908 +46595TIP3 OH249847 1.522 2.806 2.944 -0.1559 0.2335 -0.2307 +46595TIP3 H149848 1.564 2.854 2.873 1.9321 -0.9083 0.1583 +46595TIP3 H249849 1.570 2.831 3.022 -1.8253 0.7537 0.6687 +46596TIP3 OH249850 6.788 9.281 21.219 0.0083 0.8202 0.6689 +46596TIP3 H149851 6.735 9.218 21.171 1.3010 0.1823 0.0329 +46596TIP3 H249852 6.753 9.366 21.192 -2.4949 0.4443 2.3980 +46597TIP3 OH249853 5.671 7.322 0.822 -0.1890 -0.0458 -0.4897 +46597TIP3 H149854 5.695 7.395 0.880 0.7107 0.1801 -1.1251 +46597TIP3 H249855 5.754 7.284 0.796 -0.5418 0.1703 -2.0244 +46598TIP3 OH249856 9.076 10.203 0.875 -0.0965 0.2602 0.4672 +46598TIP3 H149857 9.139 10.249 0.931 1.5767 0.0310 -1.1413 +46598TIP3 H249858 9.104 10.112 0.878 -2.5257 -0.5323 2.4820 +46599TIP3 OH249859 7.301 8.771 1.050 -0.0471 0.5226 -0.7314 +46599TIP3 H149860 7.339 8.688 1.079 -2.0723 -0.3798 -0.4656 +46599TIP3 H249861 7.298 8.825 1.129 -0.5731 0.0759 -0.4372 +46600TIP3 OH249862 3.750 9.007 19.143 -0.7195 0.1352 -0.4367 +46600TIP3 H149863 3.813 9.001 19.214 -0.6995 0.4268 -0.4279 +46600TIP3 H249864 3.729 8.916 19.121 -2.5292 -0.0078 1.5261 +46601TIP3 OH249865 0.135 0.090 1.108 0.1107 0.0304 0.4581 +46601TIP3 H149866 0.042 0.104 1.090 0.3111 0.4057 -0.3225 +46601TIP3 H249867 0.180 0.143 1.043 0.8806 -1.9130 -0.6750 +46602TIP3 OH249868 9.484 6.599 1.376 0.6069 -0.1781 -0.2007 +46602TIP3 H149869 9.410 6.651 1.406 0.0836 -2.0066 2.0548 +46602TIP3 H249870 9.452 6.508 1.378 2.9042 -1.0521 1.0667 +46603TIP3 OH249871 6.624 1.188 20.131 0.2308 -0.8177 0.0561 +46603TIP3 H149872 6.645 1.101 20.098 -0.9628 -1.4246 0.8064 +46603TIP3 H249873 6.598 1.238 20.054 2.0014 -0.7695 -0.5291 +46604TIP3 OH249874 2.673 2.887 19.233 -0.0126 -0.9500 -0.3340 +46604TIP3 H149875 2.706 2.915 19.147 -0.9359 -0.6296 -0.5965 +46604TIP3 H249876 2.749 2.894 19.291 -0.1976 2.4212 -0.3167 +46605TIP3 OH249877 7.444 6.140 3.145 -0.5515 0.0021 0.1553 +46605TIP3 H149878 7.383 6.123 3.217 0.2759 -0.8347 0.6813 +46605TIP3 H249879 7.484 6.224 3.166 -1.1622 0.3228 0.0556 +46606TIP3 OH249880 5.142 4.656 2.511 -0.5657 0.0349 0.3656 +46606TIP3 H149881 5.226 4.686 2.476 0.6928 -1.2936 2.0734 +46606TIP3 H249882 5.132 4.567 2.477 -1.0641 0.0183 0.5444 +46607TIP3 OH249883 10.573 1.001 1.877 -0.1391 -0.0645 -0.1362 +46607TIP3 H149884 10.561 0.990 1.971 -1.2499 -0.4943 -0.3164 +46607TIP3 H249885 10.659 1.044 1.869 -0.8125 1.6337 1.1664 +46608TIP3 OH249886 9.887 10.030 21.734 -0.0540 -0.0299 -0.2371 +46608TIP3 H149887 9.871 10.123 21.748 1.8171 0.2367 0.4020 +46608TIP3 H249888 9.941 10.026 21.655 1.2703 -0.4166 0.6593 +46609TIP3 OH249889 3.816 3.032 20.473 -0.2797 -0.4591 0.3779 +46609TIP3 H149890 3.843 2.953 20.426 1.0870 0.4972 -0.4874 +46609TIP3 H249891 3.795 3.000 20.561 0.7996 -1.7166 0.2185 +46610TIP3 OH249892 5.677 5.081 1.531 -1.1650 0.2986 0.0725 +46610TIP3 H149893 5.746 5.133 1.490 -1.0777 0.6689 0.6764 +46610TIP3 H249894 5.609 5.144 1.553 -1.2323 0.0958 0.4473 +46611TIP3 OH249895 0.596 9.439 1.615 -0.5867 -0.5487 -0.1592 +46611TIP3 H149896 0.504 9.430 1.592 -1.2410 0.1379 2.0380 +46611TIP3 H249897 0.643 9.401 1.540 -2.5240 1.4490 -2.5589 +46612TIP3 OH249898 10.829 1.192 21.732 -0.0722 0.6853 0.3254 +46612TIP3 H149899 10.873 1.112 21.702 -0.3477 0.0881 1.4539 +46612TIP3 H249900 10.835 1.252 21.657 2.4014 0.5324 0.3068 +46613TIP3 OH249901 10.556 11.254 20.010 -0.0786 -0.0175 0.1522 +46613TIP3 H149902 10.529 11.170 20.047 2.2723 0.0402 2.3046 +46613TIP3 H249903 10.489 11.316 20.036 -1.5530 -1.0623 -0.9855 +46614TIP3 OH249904 5.982 7.615 0.931 -0.7719 0.2994 0.1023 +46614TIP3 H149905 5.989 7.604 0.836 0.4441 -1.0972 0.3088 +46614TIP3 H249906 5.934 7.538 0.961 0.8679 -0.5171 0.8107 +46615TIP3 OH249907 11.202 7.597 20.134 0.0935 -0.5695 -0.2676 +46615TIP3 H149908 11.281 7.628 20.178 -0.8275 1.4658 0.0649 +46615TIP3 H249909 11.187 7.660 20.064 0.6342 -2.8577 -2.5947 +46616TIP3 OH249910 5.339 2.130 20.763 0.2820 0.2584 0.4247 +46616TIP3 H149911 5.359 2.117 20.856 0.4349 0.4917 0.4265 +46616TIP3 H249912 5.349 2.225 20.750 -1.1573 0.4375 0.4969 +46617TIP3 OH249913 6.657 6.344 21.973 0.4383 -0.0095 0.4175 +46617TIP3 H149914 6.672 6.438 21.982 -2.2380 1.0392 -3.4336 +46617TIP3 H249915 6.726 6.314 21.914 -0.3055 0.1972 -0.5767 +46618TIP3 OH249916 5.371 8.636 1.097 -0.2043 -0.4589 0.3340 +46618TIP3 H149917 5.341 8.627 1.007 -2.3858 1.1864 0.7920 +46618TIP3 H249918 5.433 8.708 1.095 0.1307 -0.7515 0.0828 +46619TIP3 OH249919 4.315 4.499 20.996 0.0098 0.3159 -0.1874 +46619TIP3 H149920 4.379 4.500 21.067 0.5805 2.2302 -0.6573 +46619TIP3 H249921 4.286 4.408 20.990 0.5739 -0.0480 1.9156 +46620TIP3 OH249922 11.488 5.868 18.598 0.6513 0.1179 0.1294 +46620TIP3 H149923 11.557 5.887 18.535 -0.8219 -1.6150 -2.1507 +46620TIP3 H249924 11.415 5.835 18.545 -0.5124 -1.9225 2.7882 +46621TIP3 OH249925 1.478 2.067 20.115 0.5670 -0.4620 -0.8940 +46621TIP3 H149926 1.450 2.056 20.206 1.4134 2.1072 -0.2538 +46621TIP3 H249927 1.399 2.096 20.068 0.8068 1.3105 -0.2680 +46622TIP3 OH249928 1.396 5.576 2.038 -0.2462 0.4480 -0.2394 +46622TIP3 H149929 1.418 5.485 2.017 -1.2693 0.3029 -0.7373 +46622TIP3 H249930 1.419 5.586 2.130 -1.5445 -0.7709 0.2383 +46623TIP3 OH249931 7.870 8.240 3.104 0.0388 0.5895 0.1629 +46623TIP3 H149932 7.941 8.241 3.168 1.3819 -0.8768 -1.2277 +46623TIP3 H249933 7.829 8.154 3.114 1.2228 -0.2547 -1.9023 +46624TIP3 OH249934 0.315 7.107 20.559 0.5697 -0.0514 0.0971 +46624TIP3 H149935 0.295 7.039 20.494 -0.3737 -0.1401 0.4559 +46624TIP3 H249936 0.244 7.099 20.623 0.0961 1.6691 -0.1698 +46625TIP3 OH249937 5.957 5.109 20.852 0.3785 -0.6434 -0.4752 +46625TIP3 H149938 6.008 5.188 20.835 -2.1361 1.0922 -0.4556 +46625TIP3 H249939 6.021 5.046 20.887 2.2863 1.6608 0.4347 +46626TIP3 OH249940 0.506 3.959 2.814 0.5667 -0.1673 0.0748 +46626TIP3 H149941 0.565 4.031 2.791 2.0189 -0.8494 1.4545 +46626TIP3 H249942 0.564 3.890 2.846 -0.9663 -0.9833 1.2243 +46627TIP3 OH249943 6.007 7.772 20.443 0.0899 0.1508 -0.2591 +46627TIP3 H149944 6.030 7.742 20.531 -0.6313 -0.1003 -0.1529 +46627TIP3 H249945 6.084 7.750 20.390 0.0671 -0.7702 0.0698 +46628TIP3 OH249946 8.504 6.445 0.376 -0.1121 0.5236 0.1285 +46628TIP3 H149947 8.559 6.523 0.381 0.6197 0.1634 -1.6473 +46628TIP3 H249948 8.566 6.373 0.367 -0.8075 -0.2078 1.0356 +46629TIP3 OH249949 6.972 3.642 0.827 -0.5549 0.6569 0.1464 +46629TIP3 H149950 6.971 3.594 0.910 0.1525 0.2851 -0.0481 +46629TIP3 H249951 7.063 3.668 0.816 -0.3750 -0.3792 -1.1129 +46630TIP3 OH249952 6.929 5.362 1.556 0.5546 0.3148 -0.4155 +46630TIP3 H149953 6.958 5.417 1.483 0.8274 1.8319 0.7660 +46630TIP3 H249954 6.849 5.405 1.588 -0.7628 -1.5141 -1.0849 +46631TIP3 OH249955 8.558 0.821 19.668 -0.2894 0.0536 -0.4681 +46631TIP3 H149956 8.524 0.887 19.729 -3.3157 -1.2573 -0.5590 +46631TIP3 H249957 8.480 0.782 19.630 1.2779 -4.1614 0.1823 +46632TIP3 OH249958 7.229 6.314 19.344 -0.4444 -0.3965 -0.5855 +46632TIP3 H149959 7.189 6.399 19.360 -0.0955 -0.6517 2.0136 +46632TIP3 H249960 7.223 6.268 19.428 1.1080 -2.2020 -1.3849 +46633TIP3 OH249961 8.482 7.542 1.249 0.1219 -0.3366 0.4366 +46633TIP3 H149962 8.454 7.625 1.286 -0.8274 0.1625 -1.2989 +46633TIP3 H249963 8.469 7.478 1.319 0.9958 0.9629 1.8414 +46634TIP3 OH249964 8.044 8.910 2.519 -0.2445 -0.1955 -0.4947 +46634TIP3 H149965 8.046 8.831 2.465 1.9717 1.1527 -2.5536 +46634TIP3 H249966 7.966 8.958 2.490 0.4532 0.1077 -1.9250 +46635TIP3 OH249967 9.546 8.789 22.004 0.3863 -0.2324 -0.1504 +46635TIP3 H149968 9.481 8.843 22.048 0.9079 -0.8836 1.5152 +46635TIP3 H249969 9.619 8.848 21.987 -0.5952 0.5165 -2.0842 +46636TIP3 OH249970 5.398 6.928 20.750 -0.8691 -0.3898 0.3319 +46636TIP3 H149971 5.474 6.925 20.808 -1.4191 0.5917 1.1522 +46636TIP3 H249972 5.392 7.020 20.723 -1.9543 -0.3683 0.5878 +46637TIP3 OH249973 11.523 1.823 20.898 -0.0399 -0.1116 -0.5182 +46637TIP3 H149974 11.476 1.809 20.980 0.7638 -3.8462 -0.4954 +46637TIP3 H249975 11.476 1.770 20.834 -0.1398 2.0410 -2.3463 +46638TIP3 OH249976 1.479 4.407 2.788 0.5145 -0.7647 -0.3675 +46638TIP3 H149977 1.545 4.448 2.732 1.6411 -1.6948 0.2426 +46638TIP3 H249978 1.510 4.317 2.799 -1.1140 -1.3550 -0.4397 +46639TIP3 OH249979 1.650 5.190 0.652 -0.5174 -0.4396 0.1783 +46639TIP3 H149980 1.719 5.126 0.667 0.0800 -0.1191 -1.0215 +46639TIP3 H249981 1.676 5.266 0.704 -1.3500 -1.2065 1.7907 +46640TIP3 OH249982 4.812 6.664 20.905 0.0101 -0.0556 -0.2381 +46640TIP3 H149983 4.805 6.705 20.991 1.5365 -1.6028 0.6920 +46640TIP3 H249984 4.893 6.699 20.868 -0.1854 -0.0609 -0.6781 +46641TIP3 OH249985 0.733 7.837 19.943 0.2479 -0.1543 0.1083 +46641TIP3 H149986 0.817 7.790 19.940 -0.5744 -1.6750 -0.3123 +46641TIP3 H249987 0.673 7.775 19.985 -1.0148 0.2823 -0.9953 +46642TIP3 OH249988 4.472 1.733 0.756 -0.0265 -0.4602 -0.2895 +46642TIP3 H149989 4.390 1.701 0.718 -1.7614 2.5346 0.5265 +46642TIP3 H249990 4.471 1.700 0.846 -0.2706 -0.5371 -0.3198 +46643TIP3 OH249991 11.319 8.156 0.878 -0.0308 -0.1051 0.0753 +46643TIP3 H149992 11.353 8.175 0.790 1.7567 -0.1260 0.7149 +46643TIP3 H249993 11.392 8.176 0.936 -1.2992 0.2593 1.6071 +46644TIP3 OH249994 7.158 10.814 2.583 0.0938 -0.0159 -0.9748 +46644TIP3 H149995 7.079 10.760 2.579 0.4341 -0.8210 1.3711 +46644TIP3 H249996 7.225 10.763 2.538 -0.4181 0.1362 -1.9355 +46645TIP3 OH249997 11.384 1.147 20.951 0.0086 -0.2694 -0.4139 +46645TIP3 H149998 11.479 1.152 20.951 -0.0369 1.3631 0.8265 +46645TIP3 H249999 11.364 1.067 20.903 2.0040 -0.8533 -0.3433 +46646TIP3 OH250000 6.658 6.966 3.227 0.0696 0.0600 0.0322 +46646TIP3 H150001 6.594 7.002 3.165 -0.6167 2.0949 1.8250 +46646TIP3 H250002 6.646 7.018 3.307 0.4003 -2.9321 2.1792 +46647TIP3 OH250003 7.394 0.473 1.520 0.0021 0.3316 -0.0736 +46647TIP3 H150004 7.418 0.382 1.540 -0.4730 0.3069 0.3948 +46647TIP3 H250005 7.310 0.467 1.476 1.2762 0.3353 -2.7313 +46648TIP3 OH250006 11.196 5.202 20.257 0.0532 0.4795 0.2653 +46648TIP3 H150007 11.288 5.198 20.233 0.0772 1.7816 0.0534 +46648TIP3 H250008 11.151 5.223 20.175 -0.7305 -2.3173 -0.1391 +46649TIP3 OH250009 0.219 3.902 3.214 -0.0829 0.5382 -0.4399 +46649TIP3 H150010 0.187 3.944 3.294 -0.7148 -0.4433 -0.1545 +46649TIP3 H250011 0.314 3.898 3.225 0.0152 2.0286 -0.5624 +46650TIP3 OH250012 6.058 4.906 21.296 0.0220 -0.5167 -0.1716 +46650TIP3 H150013 6.093 4.993 21.278 1.4505 -1.5665 -3.1371 +46650TIP3 H250014 5.967 4.909 21.266 -0.5487 0.4014 1.5082 +46651TIP3 OH250015 2.503 9.257 21.974 0.1771 0.5251 1.4362 +46651TIP3 H150016 2.555 9.260 21.894 -0.5665 -0.6744 0.8899 +46651TIP3 H250017 2.456 9.341 21.975 -0.6494 0.1080 0.0162 +46652TIP3 OH250018 3.270 0.268 0.653 -0.5631 -0.1048 0.1995 +46652TIP3 H150019 3.219 0.238 0.578 0.4114 0.4579 -0.7178 +46652TIP3 H250020 3.245 0.360 0.664 0.6879 0.3750 -0.6822 +46653TIP3 OH250021 5.505 5.940 1.233 0.7624 -0.4382 0.3585 +46653TIP3 H150022 5.595 5.970 1.248 -0.0419 1.7419 1.2388 +46653TIP3 H250023 5.474 5.993 1.160 -0.1639 -0.3150 0.8246 +46654TIP3 OH250024 1.335 0.843 20.632 0.0202 0.5094 0.2238 +46654TIP3 H150025 1.354 0.886 20.549 -0.9512 -2.1401 -1.5061 +46654TIP3 H250026 1.417 0.848 20.681 1.4688 -0.1509 -1.9981 +46655TIP3 OH250027 1.710 7.809 1.925 0.3683 -0.3209 -0.3349 +46655TIP3 H150028 1.794 7.837 1.961 -0.3628 1.2579 0.2562 +46655TIP3 H250029 1.665 7.770 2.000 -0.9628 2.5292 0.5238 +46656TIP3 OH250030 1.326 3.098 21.315 0.4555 0.2550 0.2236 +46656TIP3 H150031 1.372 3.033 21.263 3.1781 1.5189 0.9007 +46656TIP3 H250032 1.327 3.177 21.260 0.0145 0.5969 0.7031 +46657TIP3 OH250033 4.570 5.450 20.600 0.0751 0.1211 0.1498 +46657TIP3 H150034 4.621 5.401 20.536 -0.1933 0.2653 -0.1761 +46657TIP3 H250035 4.601 5.417 20.685 0.0391 -0.4688 -0.0584 +46658TIP3 OH250036 9.901 4.228 22.382 0.3104 0.0349 -0.0030 +46658TIP3 H150037 9.935 4.316 22.401 -0.7298 0.2447 1.0141 +46658TIP3 H250038 9.929 4.210 22.293 1.3753 1.0011 0.1145 +46659TIP3 OH250039 4.298 11.094 1.675 0.7017 0.0302 0.2222 +46659TIP3 H150040 4.357 11.036 1.723 -0.1753 -1.0547 0.0177 +46659TIP3 H250041 4.348 11.118 1.596 1.2856 0.0199 0.5780 +46660TIP3 OH250042 6.622 8.496 3.179 -0.8199 0.3178 -0.1905 +46660TIP3 H150043 6.567 8.418 3.167 -0.5026 -0.2400 1.6655 +46660TIP3 H250044 6.676 8.499 3.100 -0.1443 -1.9606 0.0943 +46661TIP3 OH250045 3.498 6.624 22.279 0.1276 0.6321 -0.2294 +46661TIP3 H150046 3.431 6.639 22.345 -1.6391 0.0867 -1.7831 +46661TIP3 H250047 3.580 6.624 22.327 -0.9392 1.7361 1.7098 +46662TIP3 OH250048 4.641 6.659 1.891 0.0364 0.1686 -0.0110 +46662TIP3 H150049 4.640 6.713 1.813 1.3879 2.2290 1.2850 +46662TIP3 H250050 4.603 6.714 1.960 -0.2123 -1.2084 1.0167 +46663TIP3 OH250051 10.041 1.527 22.403 0.2229 -0.4839 -0.2404 +46663TIP3 H150052 10.071 1.602 22.351 0.3330 -0.3496 0.0158 +46663TIP3 H250053 10.120 1.475 22.418 0.4394 0.1348 0.8709 +46664TIP3 OH250054 3.588 9.206 18.995 -0.0714 -0.4796 -0.0389 +46664TIP3 H150055 3.641 9.138 19.038 0.7031 0.7719 1.0874 +46664TIP3 H250056 3.500 9.193 19.030 0.2663 -0.3510 0.9095 +46665TIP3 OH250057 7.653 5.556 20.212 0.2349 -0.3267 -0.8045 +46665TIP3 H150058 7.616 5.635 20.173 0.8583 -0.2352 -1.2219 +46665TIP3 H250059 7.604 5.544 20.294 0.0197 0.3832 -0.8283 +46666TIP3 OH250060 0.510 9.809 21.056 0.4512 -0.2385 -0.2797 +46666TIP3 H150061 0.459 9.765 21.124 -0.2095 -0.5363 -0.9550 +46666TIP3 H250062 0.599 9.777 21.069 0.0756 -1.4169 -0.4442 +46667TIP3 OH250063 4.607 5.953 2.525 0.0376 0.3379 -0.1748 +46667TIP3 H150064 4.624 5.983 2.436 1.4385 0.4718 0.1159 +46667TIP3 H250065 4.524 5.994 2.549 -1.1520 -0.8864 -1.9349 +46668TIP3 OH250066 3.273 5.573 19.572 -0.0277 0.7644 -0.1111 +46668TIP3 H150067 3.200 5.634 19.559 -1.0517 -0.6328 -1.3274 +46668TIP3 H250068 3.303 5.553 19.484 -0.0950 -0.8896 0.2072 +46669TIP3 OH250069 6.701 5.126 1.635 -0.8866 -0.5976 -0.0289 +46669TIP3 H150070 6.680 5.058 1.699 -0.7537 -0.5714 0.0438 +46669TIP3 H250071 6.740 5.197 1.687 -0.9222 -0.5126 -0.1187 +46670TIP3 OH250072 10.900 10.397 20.742 0.0778 0.3792 -0.2729 +46670TIP3 H150073 10.911 10.329 20.809 -0.4360 0.1711 -0.3979 +46670TIP3 H250074 10.894 10.349 20.660 0.5089 0.6235 -0.4526 +46671TIP3 OH250075 9.867 7.106 20.340 -0.0196 -0.1116 0.0861 +46671TIP3 H150076 9.950 7.076 20.379 0.2223 1.2628 0.6751 +46671TIP3 H250077 9.804 7.100 20.411 -0.3891 -0.9003 -0.2911 +46672TIP3 OH250078 2.726 2.496 0.594 0.1236 -0.0324 -0.0317 +46672TIP3 H150079 2.663 2.517 0.524 0.3604 0.4672 -0.0946 +46672TIP3 H250080 2.743 2.402 0.583 -0.1344 -0.0373 -0.4056 +46673TIP3 OH250081 3.365 3.499 20.073 0.2816 0.3497 0.2284 +46673TIP3 H150082 3.439 3.534 20.123 0.1982 0.7193 0.0999 +46673TIP3 H250083 3.294 3.560 20.091 0.2725 0.5326 -0.3992 +46674TIP3 OH250084 6.757 4.784 3.129 0.1695 -0.2290 -0.9907 +46674TIP3 H150085 6.758 4.740 3.215 0.4919 1.3045 -0.1744 +46674TIP3 H250086 6.847 4.776 3.097 1.2899 2.9459 0.8883 +46675TIP3 OH250087 3.654 8.230 2.169 -0.0631 -0.1214 0.1845 +46675TIP3 H150088 3.604 8.306 2.141 2.0606 0.2950 -3.0301 +46675TIP3 H250089 3.674 8.246 2.261 -0.7875 2.5525 -0.0624 +46676TIP3 OH250090 11.547 7.395 2.881 -0.2137 -0.1110 0.4310 +46676TIP3 H150091 11.612 7.332 2.849 -1.3913 -0.7840 -0.7476 +46676TIP3 H250092 11.464 7.348 2.874 -1.3037 1.9436 -1.6268 +46677TIP3 OH250093 2.579 3.710 1.455 0.0083 0.2988 0.1488 +46677TIP3 H150094 2.514 3.737 1.391 1.6580 -0.6734 -2.0922 +46677TIP3 H250095 2.626 3.790 1.477 0.0379 0.5053 -0.6411 +46678TIP3 OH250096 6.275 2.629 20.997 0.2915 0.2464 -0.1794 +46678TIP3 H150097 6.350 2.599 21.049 2.0152 1.5715 -1.7490 +46678TIP3 H250098 6.247 2.551 20.948 0.1367 -0.4344 0.9410 +46679TIP3 OH250099 7.648 7.958 22.155 -0.2188 0.1407 0.4625 +46679TIP3 H150100 7.596 8.038 22.161 0.9339 0.8983 0.6452 +46679TIP3 H250101 7.585 7.887 22.166 -1.7131 0.8959 -2.3905 +46680TIP3 OH250102 6.543 2.015 22.126 0.3074 -0.5628 -0.7703 +46680TIP3 H150103 6.496 2.072 22.188 0.4021 -0.7143 -0.5582 +46680TIP3 H250104 6.575 1.943 22.180 1.1973 -0.2190 -0.8185 +46681TIP3 OH250105 10.482 8.225 20.713 -0.0940 -0.2952 -0.2997 +46681TIP3 H150106 10.527 8.248 20.795 2.5730 -2.5122 -0.9908 +46681TIP3 H250107 10.546 8.243 20.645 -3.0544 3.8377 -2.4021 +46682TIP3 OH250108 1.599 7.397 19.716 -0.1287 0.6953 -0.2114 +46682TIP3 H150109 1.519 7.348 19.739 0.3129 -0.6807 -1.4441 +46682TIP3 H250110 1.654 7.389 19.794 -0.6861 0.5632 0.1814 +46683TIP3 OH250111 10.238 11.248 1.332 -0.5054 0.0363 0.1337 +46683TIP3 H150112 10.266 11.243 1.241 -0.7349 -1.2491 0.1129 +46683TIP3 H250113 10.251 11.159 1.366 -2.9548 -0.2165 0.5861 +46684TIP3 OH250114 8.158 6.751 20.216 0.0452 0.1226 -0.3067 +46684TIP3 H150115 8.090 6.813 20.243 0.2761 -0.2448 1.2455 +46684TIP3 H250116 8.146 6.676 20.274 0.2669 -0.9636 -1.6351 +46685TIP3 OH250117 3.384 4.253 1.161 0.4226 -0.6701 0.1379 +46685TIP3 H150118 3.383 4.347 1.140 -0.6313 -0.5647 0.6192 +46685TIP3 H250119 3.367 4.210 1.077 0.5354 -0.4272 -0.0140 +46686TIP3 OH250120 1.809 9.786 2.783 -0.0550 0.0235 1.0562 +46686TIP3 H150121 1.888 9.756 2.740 -0.5445 -1.1274 0.9213 +46686TIP3 H250122 1.840 9.837 2.858 0.8025 1.8840 -0.4815 +46687TIP3 OH250123 5.594 4.831 1.401 -0.0263 0.1622 0.4330 +46687TIP3 H150124 5.641 4.907 1.435 -0.5718 1.3453 -1.3172 +46687TIP3 H250125 5.656 4.758 1.409 1.0680 1.1092 0.7513 +46688TIP3 OH250126 2.047 7.103 20.370 0.0450 0.2639 0.5378 +46688TIP3 H150127 2.130 7.122 20.413 0.5692 -1.2665 0.2857 +46688TIP3 H250128 2.009 7.188 20.350 1.4743 0.9845 0.8172 +46689TIP3 OH250129 6.351 8.326 20.598 0.3063 -0.1350 0.3872 +46689TIP3 H150130 6.354 8.366 20.511 -0.3788 1.0377 0.8646 +46689TIP3 H250131 6.261 8.293 20.605 -0.5320 2.1328 1.5811 +46690TIP3 OH250132 7.344 11.133 19.612 0.0150 0.0073 -0.1619 +46690TIP3 H150133 7.260 11.128 19.568 0.9862 1.4544 -2.3465 +46690TIP3 H250134 7.324 11.170 19.698 -1.7028 -1.0498 -0.0524 +46691TIP3 OH250135 9.119 8.703 21.520 -0.1871 0.3624 0.3899 +46691TIP3 H150136 9.037 8.712 21.472 -0.2767 -0.8673 0.2941 +46691TIP3 H250137 9.097 8.727 21.610 -1.2756 -2.2165 0.9108 +46692TIP3 OH250138 9.142 4.818 21.096 -0.4590 -0.8742 0.1164 +46692TIP3 H150139 9.196 4.894 21.119 -1.9579 0.7478 -1.5028 +46692TIP3 H250140 9.063 4.828 21.149 -0.7540 -1.2071 -0.2592 +46693TIP3 OH250141 4.336 3.818 2.515 -0.0912 -0.3379 0.0485 +46693TIP3 H150142 4.428 3.832 2.490 -0.1504 1.4734 0.7239 +46693TIP3 H250143 4.288 3.888 2.471 -1.2354 -1.4929 -0.6084 +46694TIP3 OH250144 9.235 0.044 2.197 1.0814 0.3536 0.2504 +46694TIP3 H150145 9.287 0.124 2.199 -0.7968 1.6726 -0.9567 +46694TIP3 H250146 9.230 0.021 2.104 -2.4394 1.6753 -0.0072 +46695TIP3 OH250147 7.521 5.803 1.816 0.9381 -0.5607 -0.2558 +46695TIP3 H150148 7.505 5.735 1.751 -1.8614 0.3711 -0.6802 +46695TIP3 H250149 7.466 5.780 1.890 -0.3032 1.3285 -0.5252 +46696TIP3 OH250150 7.060 4.378 3.096 -0.5386 -0.0905 -0.5654 +46696TIP3 H150151 7.061 4.441 3.167 -0.0781 -1.3296 0.5684 +46696TIP3 H250152 7.148 4.340 3.097 -0.7541 -0.6377 -1.3217 +46697TIP3 OH250153 7.181 4.207 2.381 -0.0527 -0.6606 0.2214 +46697TIP3 H150154 7.179 4.112 2.391 -0.2395 -0.6367 0.4151 +46697TIP3 H250155 7.183 4.241 2.471 -2.1938 -0.4273 0.2258 +46698TIP3 OH250156 8.082 4.232 1.505 0.5172 0.5729 0.3536 +46698TIP3 H150157 8.029 4.245 1.584 -0.8303 -0.8134 -0.2607 +46698TIP3 H250158 8.115 4.142 1.513 1.2205 0.7750 -0.1783 +46699TIP3 OH250159 0.268 3.006 1.413 -0.2330 -0.1247 -0.3187 +46699TIP3 H150160 0.245 2.984 1.504 -0.0469 0.9386 -0.0063 +46699TIP3 H250161 0.359 2.975 1.405 -0.3839 -0.5921 -0.2778 +46700TIP3 OH250162 6.967 9.005 1.272 -0.1738 0.9053 -0.1593 +46700TIP3 H150163 6.930 8.946 1.207 0.1728 1.6129 -1.0160 +46700TIP3 H250164 6.919 8.985 1.352 -0.2209 -0.3616 -0.4873 +46701TIP3 OH250165 8.136 3.821 3.136 0.2456 0.0094 -0.6817 +46701TIP3 H150166 8.184 3.753 3.182 0.0349 0.0509 -0.3983 +46701TIP3 H250167 8.055 3.778 3.107 0.6943 -0.2120 -1.6408 +46702TIP3 OH250168 6.784 5.789 20.382 0.2931 0.3091 0.0787 +46702TIP3 H150169 6.852 5.857 20.383 -0.3016 0.9446 -0.6336 +46702TIP3 H250170 6.815 5.725 20.318 0.4212 0.3828 0.0650 +46703TIP3 OH250171 8.941 7.677 21.097 0.1141 0.4760 0.1106 +46703TIP3 H150172 8.986 7.594 21.084 -0.1729 0.2266 0.7057 +46703TIP3 H250173 8.915 7.704 21.009 2.9811 1.5407 -0.5335 +46704TIP3 OH250174 3.901 9.645 2.603 0.2935 -0.3701 -0.4754 +46704TIP3 H150175 3.951 9.718 2.568 -0.2187 -0.5600 -1.6603 +46704TIP3 H250176 3.811 9.678 2.610 0.2247 -0.6098 -0.1449 +46705TIP3 OH250177 3.576 4.202 3.582 0.1009 -0.5979 0.6237 +46705TIP3 H150178 3.499 4.157 3.616 0.8397 -0.5542 2.4508 +46705TIP3 H250179 3.629 4.220 3.659 0.7864 1.6210 -0.3024 +46706TIP3 OH250180 5.217 10.817 0.799 0.0020 -0.0930 -0.0635 +46706TIP3 H150181 5.146 10.768 0.839 1.8801 -2.2454 0.8570 +46706TIP3 H250182 5.259 10.862 0.873 -0.3963 1.2467 -0.6132 +46707TIP3 OH250183 2.132 4.699 21.088 0.0488 -0.0732 0.6804 +46707TIP3 H150184 2.080 4.692 21.008 1.3825 2.1202 -0.4939 +46707TIP3 H250185 2.071 4.730 21.154 -0.5952 0.3814 -0.1089 +46708TIP3 OH250186 7.340 2.368 2.778 -0.8858 -0.2754 0.1427 +46708TIP3 H150187 7.333 2.279 2.812 0.8025 -0.0817 1.1307 +46708TIP3 H250188 7.401 2.361 2.704 0.9545 0.3209 1.5298 +46709TIP3 OH250189 10.552 5.812 12.476 -0.3243 -0.0757 -0.0462 +46709TIP3 H150190 10.646 5.796 12.464 -0.1479 0.8755 -0.0342 +46709TIP3 H250191 10.543 5.833 12.569 -1.2211 -4.3754 1.0479 +46710TIP3 OH250192 5.547 5.099 4.606 0.4511 -0.2659 -0.0834 +46710TIP3 H150193 5.594 5.051 4.538 1.3190 -1.1626 1.0864 +46710TIP3 H250194 5.596 5.180 4.618 0.8445 -0.5253 0.0945 +46711TIP3 OH250195 6.310 3.358 19.049 -0.0458 0.0931 0.1346 +46711TIP3 H150196 6.368 3.326 19.117 1.0152 -0.7384 -1.1134 +46711TIP3 H250197 6.361 3.425 19.003 0.1662 -0.9979 -1.2928 +46712TIP3 OH250198 5.922 11.426 3.265 0.5657 -0.6507 0.1685 +46712TIP3 H150199 5.940 11.502 3.209 -0.2016 -0.6243 -0.0529 +46712TIP3 H250200 5.988 11.362 3.240 0.0781 -0.7340 -0.9583 +46713TIP3 OH250201 5.312 11.336 19.248 0.0482 0.5780 0.4423 +46713TIP3 H150202 5.297 11.371 19.160 -0.3515 1.8351 0.9899 +46713TIP3 H250203 5.373 11.398 19.288 1.0656 -0.5559 0.7116 +46714TIP3 OH250204 11.130 1.891 22.436 0.5250 -0.2281 0.0257 +46714TIP3 H150205 11.153 1.983 22.451 0.5646 -0.5598 2.4783 +46714TIP3 H250206 11.053 1.894 22.380 -0.1923 1.3680 1.0280 +46715TIP3 OH250207 10.157 3.260 11.473 0.0442 -0.1664 0.0500 +46715TIP3 H150208 10.096 3.189 11.455 -1.6617 0.8750 1.4651 +46715TIP3 H250209 10.170 3.257 11.568 1.7245 0.0583 -0.1359 +46716TIP3 OH250210 7.826 4.136 19.907 0.5719 -0.1400 -0.0773 +46716TIP3 H150211 7.907 4.175 19.941 0.6909 -0.8675 0.5121 +46716TIP3 H250212 7.842 4.042 19.912 -0.3958 -0.2926 0.2522 +46717TIP3 OH250213 10.325 3.983 21.057 -0.2888 0.0672 0.0173 +46717TIP3 H150214 10.402 3.999 21.003 -0.7737 3.2835 0.0969 +46717TIP3 H250215 10.273 3.920 21.006 0.7928 0.4856 -1.6838 +46718TIP3 OH250216 8.203 1.705 21.552 0.7815 -0.0304 -0.5117 +46718TIP3 H150217 8.120 1.676 21.591 -0.3103 0.7057 -2.1598 +46718TIP3 H250218 8.215 1.648 21.477 0.6860 1.1549 -1.4623 +46719TIP3 OH250219 8.403 4.018 0.558 0.6206 0.3825 0.1048 +46719TIP3 H150220 8.473 4.078 0.530 -0.3610 0.9938 -1.1163 +46719TIP3 H250221 8.423 3.935 0.514 0.7071 0.4816 -0.0419 +46720TIP3 OH250222 7.702 10.529 18.468 -0.2721 -0.3416 -0.5988 +46720TIP3 H150223 7.692 10.623 18.459 -0.1793 -0.4578 -2.1810 +46720TIP3 H250224 7.793 10.517 18.495 0.5022 -0.0530 -2.8546 +46721TIP3 OH250225 5.962 1.932 3.085 -0.0085 -0.5141 0.4004 +46721TIP3 H150226 5.893 1.873 3.116 0.9703 -1.8350 0.1458 +46721TIP3 H250227 6.010 1.956 3.164 -0.5009 0.1139 0.5259 +46722TIP3 OH250228 0.957 0.844 21.373 0.2961 -0.2466 0.0445 +46722TIP3 H150229 0.868 0.833 21.408 -0.3999 2.4055 -0.6382 +46722TIP3 H250230 0.968 0.939 21.365 3.5208 -0.4285 0.8096 +46723TIP3 OH250231 10.534 0.564 18.896 -0.2841 0.5891 -0.2185 +46723TIP3 H150232 10.555 0.656 18.876 -0.6468 0.2659 -2.2849 +46723TIP3 H250233 10.494 0.531 18.816 0.5698 -1.6164 0.2016 +46724TIP3 OH250234 6.628 5.724 4.926 -0.1445 0.5876 -0.1402 +46724TIP3 H150235 6.634 5.745 4.833 2.1728 -0.8478 -0.3913 +46724TIP3 H250236 6.534 5.715 4.943 -0.5629 -0.6520 -2.7262 +46725TIP3 OH250237 6.134 8.678 10.303 0.4188 -0.4953 0.0395 +46725TIP3 H150238 6.118 8.586 10.280 0.6434 -0.1928 -1.4230 +46725TIP3 H250239 6.073 8.727 10.248 1.8183 0.3383 -0.8220 +46726TIP3 OH250240 11.082 0.072 19.749 -0.1119 0.1268 -0.0338 +46726TIP3 H150241 11.011 0.088 19.811 -0.7603 -0.0739 -0.6997 +46726TIP3 H250242 11.042 0.017 19.681 1.1957 -1.6440 0.5547 +46727TIP3 OH250243 8.051 2.228 21.554 0.0925 0.0772 0.5362 +46727TIP3 H150244 8.050 2.288 21.629 -1.2056 0.1307 0.4984 +46727TIP3 H250245 8.136 2.185 21.560 0.7424 1.3527 1.0146 +46728TIP3 OH250246 7.692 1.795 0.992 -0.3688 0.1576 0.1313 +46728TIP3 H150247 7.753 1.769 1.061 0.5303 -1.2744 -1.1613 +46728TIP3 H250248 7.621 1.731 0.997 -0.7877 0.6196 0.3100 +46729TIP3 OH250249 3.630 2.513 1.429 -0.0649 0.1679 -0.0567 +46729TIP3 H150250 3.536 2.512 1.412 -0.2605 0.5310 0.9617 +46729TIP3 H250251 3.652 2.421 1.444 -0.1081 -0.0113 -1.0071 +46730TIP3 OH250252 5.722 4.302 0.690 -0.4680 -0.6318 0.0278 +46730TIP3 H150253 5.802 4.273 0.645 -1.7753 -1.8305 -1.6375 +46730TIP3 H250254 5.735 4.275 0.781 0.6081 -1.7341 -0.4241 +46731TIP3 OH250255 1.104 10.834 22.470 -0.0037 -0.1155 0.2525 +46731TIP3 H150256 1.148 10.770 22.414 0.3099 -0.6751 1.1226 +46731TIP3 H250257 1.074 10.902 22.409 0.4340 -0.6430 -0.5762 +46732TIP3 OH250258 7.646 10.162 18.413 0.0051 0.3083 0.2715 +46732TIP3 H150259 7.697 10.136 18.336 0.5426 1.5054 0.2065 +46732TIP3 H250260 7.561 10.189 18.379 0.2299 0.8014 0.0928 +46733TIP3 OH250261 7.567 2.801 21.776 -0.1117 0.0942 -0.3323 +46733TIP3 H150262 7.565 2.810 21.681 3.3890 0.4078 -0.5093 +46733TIP3 H250263 7.650 2.841 21.802 -1.5834 1.3385 3.0531 +46734TIP3 OH250264 6.243 1.271 20.694 -0.7499 0.5196 -0.4198 +46734TIP3 H150265 6.225 1.274 20.788 -0.0132 1.2861 -0.2898 +46734TIP3 H250266 6.160 1.298 20.654 -0.6289 1.7028 0.0772 +46735TIP3 OH250267 5.268 2.587 20.023 0.2156 -0.1690 0.4225 +46735TIP3 H150268 5.232 2.618 20.106 0.7043 2.0206 -0.1177 +46735TIP3 H250269 5.344 2.643 20.008 -1.5535 1.6445 -2.9559 +46736TIP3 OH250270 1.250 11.392 2.415 -0.3220 0.0993 -0.1572 +46736TIP3 H150271 1.165 11.348 2.409 0.0533 -0.6767 0.0558 +46736TIP3 H250272 1.314 11.321 2.408 0.3189 0.7096 -0.6338 +46737TIP3 OH250273 10.485 10.995 20.461 0.5879 0.4551 -0.0614 +46737TIP3 H150274 10.532 10.949 20.531 -0.2123 -0.1195 0.1162 +46737TIP3 H250275 10.394 10.996 20.491 0.2912 0.4847 -0.9457 +46738TIP3 OH250276 8.238 3.685 20.772 -0.3040 0.1613 -0.4348 +46738TIP3 H150277 8.329 3.658 20.776 -0.1378 0.8495 1.6346 +46738TIP3 H250278 8.237 3.759 20.710 0.5109 0.0859 -0.5386 +46739TIP3 OH250279 9.878 0.119 20.923 0.2300 0.0835 0.1536 +46739TIP3 H150280 9.866 0.214 20.922 0.7480 0.1602 0.8271 +46739TIP3 H250281 9.848 0.090 20.836 0.0490 0.8532 -0.0460 +46740TIP3 OH250282 1.710 11.351 3.523 0.1505 0.4683 -0.4679 +46740TIP3 H150283 1.749 11.371 3.608 -2.3239 0.3233 0.7920 +46740TIP3 H250284 1.758 11.275 3.491 0.3250 -0.2476 1.4000 +46741TIP3 OH250285 1.021 7.281 19.140 0.1526 -0.7943 -0.5454 +46741TIP3 H150286 0.930 7.284 19.170 1.0449 0.9888 2.4782 +46741TIP3 H250287 1.021 7.329 19.057 -1.2755 1.8680 0.8733 +46742TIP3 OH250288 9.395 7.315 19.603 -0.4170 -0.2342 0.7413 +46742TIP3 H150289 9.309 7.279 19.585 0.0005 -1.2279 0.6817 +46742TIP3 H250290 9.418 7.364 19.524 -1.1297 0.4702 0.9558 +46743TIP3 OH250291 11.422 2.490 21.552 -0.3554 0.8110 -0.1085 +46743TIP3 H150292 11.391 2.486 21.642 1.6540 -0.9086 0.5760 +46743TIP3 H250293 11.357 2.439 21.502 -0.8890 0.8500 0.5314 +46744TIP3 OH250294 9.989 11.239 0.916 0.2470 -0.0956 0.2712 +46744TIP3 H150295 10.073 11.199 0.941 0.3056 1.5089 3.1073 +46744TIP3 H250296 9.935 11.232 0.995 -1.0460 1.9789 -0.3654 +46745TIP3 OH250297 8.558 0.993 2.031 0.0043 -0.0886 -0.1012 +46745TIP3 H150298 8.650 0.969 2.025 0.0524 0.3608 -1.5556 +46745TIP3 H250299 8.532 0.968 2.119 1.3666 -0.7477 0.1320 +46746TIP3 OH250300 5.581 4.988 0.994 0.3933 -0.0120 0.1127 +46746TIP3 H150301 5.645 4.929 0.954 0.8124 -0.2776 1.1540 +46746TIP3 H250302 5.621 5.015 1.076 -1.0629 -0.6537 1.0849 +46747TIP3 OH250303 0.715 0.315 1.784 0.2868 0.0618 0.4942 +46747TIP3 H150304 0.768 0.268 1.848 0.3224 0.1118 0.5013 +46747TIP3 H250305 0.640 0.348 1.834 -0.2283 -0.7895 0.3034 +46748TIP3 OH250306 5.642 2.030 21.942 0.4263 0.5366 0.0665 +46748TIP3 H150307 5.734 2.025 21.969 0.5702 1.8472 -0.0975 +46748TIP3 H250308 5.642 2.093 21.870 -0.4123 -0.5408 -0.9045 +46749TIP3 OH250309 3.659 8.022 2.390 0.8488 0.2964 0.1993 +46749TIP3 H150310 3.571 8.059 2.383 0.0676 -1.4778 -0.0214 +46749TIP3 H250311 3.715 8.084 2.343 -0.5548 0.6065 -1.1589 +46750TIP3 OH250312 0.563 9.653 0.148 -0.6976 -0.0364 0.1636 +46750TIP3 H150313 0.553 9.596 0.072 1.0061 0.0615 -0.1645 +46750TIP3 H250314 0.595 9.735 0.112 -0.3749 0.1805 0.9391 +46751TIP3 OH250315 10.541 0.253 1.674 0.0149 0.2836 -0.2461 +46751TIP3 H150316 10.454 0.225 1.645 0.2256 -1.0700 0.3547 +46751TIP3 H250317 10.557 0.335 1.627 -1.8641 0.9245 0.1532 +46752TIP3 OH250318 2.983 5.254 0.064 0.0029 -0.1821 0.4508 +46752TIP3 H150319 2.997 5.309 0.141 0.5180 0.4631 -0.1013 +46752TIP3 H250320 3.046 5.286 -0.001 1.0612 -2.0685 0.4568 +46753TIP3 OH250321 6.516 1.052 1.452 0.0978 -0.1170 -0.3039 +46753TIP3 H150322 6.596 1.028 1.406 0.7460 -0.2901 0.8846 +46753TIP3 H250323 6.544 1.070 1.542 -1.2347 -0.4369 0.1932 +46754TIP3 OH250324 4.148 11.260 20.899 0.2983 -0.2082 0.0309 +46754TIP3 H150325 4.110 11.339 20.936 0.4282 -0.0928 -0.0827 +46754TIP3 H250326 4.242 11.277 20.895 0.3931 -0.5806 0.5216 +46755TIP3 OH250327 11.363 7.938 2.494 -0.9675 -0.8169 -0.8411 +46755TIP3 H150328 11.404 7.856 2.520 -0.7798 -0.4439 0.0483 +46755TIP3 H250329 11.418 8.007 2.531 -0.1175 -0.2115 -3.0172 +46756TIP3 OH250330 7.887 2.180 19.791 -0.0413 -0.5375 -0.2564 +46756TIP3 H150331 7.964 2.221 19.830 -1.0560 1.5873 -0.3656 +46756TIP3 H250332 7.854 2.121 19.859 0.6247 -0.1014 0.4572 +46757TIP3 OH250333 3.053 9.285 4.073 -0.5471 0.1972 0.0018 +46757TIP3 H150334 3.037 9.377 4.092 0.4039 -0.0294 2.0614 +46757TIP3 H250335 3.024 9.239 4.151 1.7613 -0.9730 0.2324 +46758TIP3 OH250336 10.532 4.506 1.428 -0.4866 0.2248 -0.1266 +46758TIP3 H150337 10.482 4.477 1.351 0.3509 -1.4440 -0.0829 +46758TIP3 H250338 10.465 4.521 1.495 -1.0517 -0.7216 -0.4540 +46759TIP3 OH250339 10.837 11.549 22.190 0.6959 0.0426 -0.3012 +46759TIP3 H150340 10.743 11.540 22.206 0.7101 -0.9747 -0.6526 +46759TIP3 H250341 10.843 11.569 22.096 0.8201 0.3016 -0.2362 +46760TIP3 OH250342 0.368 4.458 21.494 -0.0477 0.4042 0.3489 +46760TIP3 H150343 0.450 4.509 21.493 0.8081 -0.9479 -0.6224 +46760TIP3 H250344 0.393 4.374 21.532 -0.5173 -0.7236 -1.7004 +46761TIP3 OH250345 7.482 8.374 4.076 -0.0469 0.3145 -0.5281 +46761TIP3 H150346 7.473 8.457 4.123 -1.9386 0.0160 -0.2931 +46761TIP3 H250347 7.539 8.394 4.003 0.5043 1.5285 0.2016 +46762TIP3 OH250348 2.362 2.312 18.800 0.7064 -0.3820 -0.2915 +46762TIP3 H150349 2.270 2.287 18.788 0.3765 0.3871 0.5718 +46762TIP3 H250350 2.368 2.341 18.891 1.8280 -0.5021 -0.3102 +46763TIP3 OH250351 9.742 3.212 0.071 -0.3320 -0.2707 0.2076 +46763TIP3 H150352 9.781 3.181 -0.011 -2.3727 1.6930 -1.6149 +46763TIP3 H250353 9.799 3.284 0.099 -0.0574 -0.4602 0.1460 +46764TIP3 OH250354 11.443 8.075 1.438 0.0089 0.2569 0.0422 +46764TIP3 H150355 11.451 8.021 1.359 2.1930 0.2157 0.2197 +46764TIP3 H250356 11.497 8.152 1.419 -2.4285 2.0917 0.0960 +46765TIP3 OH250357 8.101 2.607 3.578 -0.2275 0.3761 -0.7812 +46765TIP3 H150358 8.021 2.655 3.599 1.2282 1.5400 2.8864 +46765TIP3 H250359 8.077 2.515 3.586 -1.7064 0.6045 -2.1899 +46766TIP3 OH250360 5.794 6.314 0.127 -0.4127 -0.3930 -0.0884 +46766TIP3 H150361 5.809 6.391 0.182 2.9155 -0.8159 -0.1639 +46766TIP3 H250362 5.823 6.241 0.181 -1.8400 -1.4272 -0.6666 +46767TIP3 OH250363 5.078 0.926 20.828 -0.0533 -0.7211 0.0149 +46767TIP3 H150364 4.994 0.913 20.783 -0.1249 -1.0153 0.2274 +46767TIP3 H250365 5.120 0.998 20.782 -0.5542 -0.3802 0.0929 +46768TIP3 OH250366 0.925 0.441 21.539 -0.5178 -0.4957 0.2178 +46768TIP3 H150367 0.986 0.368 21.530 -0.8700 -0.6691 -0.9296 +46768TIP3 H250368 0.980 0.516 21.561 -0.0062 -0.8370 0.1168 +46769TIP3 OH250369 7.928 1.570 20.786 -0.4394 -0.2096 -0.4060 +46769TIP3 H150370 7.962 1.508 20.850 -0.0483 -0.9121 -1.2683 +46769TIP3 H250371 7.840 1.539 20.766 -0.2956 -0.4078 -0.7357 +46770TIP3 OH250372 5.774 4.894 21.530 0.3186 -0.0594 -0.6790 +46770TIP3 H150373 5.724 4.930 21.457 -0.6551 -0.0454 -0.0292 +46770TIP3 H250374 5.783 4.801 21.509 -1.6259 -0.4627 0.0509 +46771TIP3 OH250375 11.260 2.325 0.810 -0.0043 -0.3758 -0.4153 +46771TIP3 H150376 11.238 2.281 0.892 -2.0941 -1.2147 -1.3689 +46771TIP3 H250377 11.338 2.280 0.778 0.4720 -0.4362 0.7923 +46772TIP3 OH250378 6.537 7.750 22.403 -0.1352 -0.1063 0.5853 +46772TIP3 H150379 6.506 7.820 22.460 -2.5378 -0.0348 -0.6778 +46772TIP3 H250380 6.544 7.791 22.316 0.0476 -1.0205 0.1490 +46773TIP3 OH250381 1.056 7.175 22.393 0.1128 -0.3740 -0.1405 +46773TIP3 H150382 0.988 7.209 22.335 0.9826 -0.9766 -1.5666 +46773TIP3 H250383 1.137 7.182 22.341 0.7814 -1.7622 0.6634 +46774TIP3 OH250384 1.399 8.501 1.670 0.0722 -0.3582 0.3137 +46774TIP3 H150385 1.445 8.581 1.646 1.4129 -0.8528 1.0656 +46774TIP3 H250386 1.429 8.482 1.759 1.2279 -2.6383 -0.4712 +46775TIP3 OH250387 9.082 6.699 21.940 -0.4934 -0.1206 -0.3381 +46775TIP3 H150388 9.054 6.671 22.027 0.4254 -0.7797 -0.2488 +46775TIP3 H250389 9.121 6.785 21.954 -2.0425 0.6376 -0.4041 +46776TIP3 OH250390 3.585 2.298 20.095 -0.6669 0.7023 0.0381 +46776TIP3 H150391 3.544 2.319 20.011 -1.5677 -2.6546 -0.5126 +46776TIP3 H250392 3.564 2.372 20.151 -0.5762 2.7831 -2.4634 +46777TIP3 OH250393 3.747 2.323 21.212 0.0127 -0.0814 0.3064 +46777TIP3 H150394 3.806 2.330 21.287 1.1129 0.2819 -0.5661 +46777TIP3 H250395 3.755 2.408 21.168 -0.8233 -0.1961 -0.0811 +46778TIP3 OH250396 1.567 0.908 19.367 -0.4715 -0.0915 -0.1626 +46778TIP3 H150397 1.643 0.966 19.378 0.3843 -1.0643 -0.7889 +46778TIP3 H250398 1.492 0.965 19.383 0.4014 0.3076 3.1170 +46779TIP3 OH250399 1.570 4.574 2.483 -0.4592 0.2356 -0.3370 +46779TIP3 H150400 1.611 4.547 2.566 -0.3500 0.3154 -0.3644 +46779TIP3 H250401 1.578 4.497 2.427 0.5502 0.5620 -0.6774 +46780TIP3 OH250402 2.403 8.551 19.505 1.1643 -0.0532 0.2245 +46780TIP3 H150403 2.373 8.571 19.416 1.3823 -0.4014 0.0681 +46780TIP3 H250404 2.354 8.611 19.561 0.0394 -0.7363 -0.0045 +46781TIP3 OH250405 9.290 7.304 2.693 0.0392 0.0146 -0.5694 +46781TIP3 H150406 9.218 7.365 2.676 0.3051 0.4955 -0.0214 +46781TIP3 H250407 9.336 7.297 2.610 0.1908 0.8171 -0.5635 +46782TIP3 OH250408 9.471 9.985 22.217 0.1428 0.4029 -0.2005 +46782TIP3 H150409 9.506 9.925 22.151 -0.6031 -1.6141 1.1383 +46782TIP3 H250410 9.549 10.017 22.264 0.5135 -0.0379 -0.5019 +46783TIP3 OH250411 5.552 8.357 2.720 -0.6499 -0.1622 -0.4708 +46783TIP3 H150412 5.605 8.360 2.800 -0.7551 -1.0715 -0.3573 +46783TIP3 H250413 5.575 8.274 2.679 -1.0584 0.0135 -1.0702 +46784TIP3 OH250414 9.696 2.982 21.654 0.1997 0.2337 0.6292 +46784TIP3 H150415 9.771 2.982 21.714 -0.0524 -0.6859 0.9706 +46784TIP3 H250416 9.718 3.048 21.588 1.5946 -0.4228 0.3807 +46785TIP3 OH250417 5.161 9.581 1.724 -0.1653 -0.1267 0.2162 +46785TIP3 H150418 5.112 9.528 1.787 -0.6557 1.8684 1.6215 +46785TIP3 H250419 5.101 9.593 1.651 -0.5098 -0.4965 0.4338 +46786TIP3 OH250420 6.532 1.237 22.172 -0.6867 -0.2331 0.3518 +46786TIP3 H150421 6.484 1.241 22.089 0.9286 -0.0529 -0.6091 +46786TIP3 H250422 6.479 1.179 22.227 -2.8013 1.1672 -0.0855 +46787TIP3 OH250423 0.426 5.176 0.194 0.2107 -0.0410 -0.0937 +46787TIP3 H150424 0.520 5.162 0.181 0.5955 1.1864 1.2195 +46787TIP3 H250425 0.414 5.270 0.185 -0.4809 0.1340 2.0883 +46788TIP3 OH250426 11.249 9.816 1.099 -0.3761 0.1088 -0.2306 +46788TIP3 H150427 11.262 9.738 1.154 -1.7374 0.2229 0.3028 +46788TIP3 H250428 11.300 9.798 1.020 -1.6960 -1.9775 -0.7161 +46789TIP3 OH250429 6.751 10.984 1.299 0.2752 0.1960 -0.3217 +46789TIP3 H150430 6.748 11.079 1.288 -0.8585 0.0123 -2.0310 +46789TIP3 H250431 6.734 10.949 1.212 0.8094 -1.5949 0.2399 +46790TIP3 OH250432 9.729 0.783 2.056 -0.5407 -0.0934 -0.2331 +46790TIP3 H150433 9.684 0.857 2.015 -0.1304 0.0868 -0.3634 +46790TIP3 H250434 9.817 0.816 2.076 -0.2159 -0.6660 -0.6707 +46791TIP3 OH250435 3.208 6.991 21.648 -0.6159 -0.0893 -0.3968 +46791TIP3 H150436 3.142 7.028 21.588 -0.0550 -0.5257 -1.2979 +46791TIP3 H250437 3.286 7.043 21.632 -0.9359 0.9702 1.2663 +46792TIP3 OH250438 6.086 1.540 20.523 -0.2983 -0.5801 0.1824 +46792TIP3 H150439 6.174 1.555 20.557 0.4499 0.6918 -2.0878 +46792TIP3 H250440 6.099 1.524 20.429 -2.5318 0.9101 -0.4770 +46793TIP3 OH250441 10.075 0.344 2.788 0.3707 -0.2050 -1.0428 +46793TIP3 H150442 10.096 0.255 2.815 -0.3563 0.4716 2.1354 +46793TIP3 H250443 10.012 0.333 2.717 -0.8018 -2.2714 0.2102 +46794TIP3 OH250444 5.365 10.144 21.274 0.9124 -0.9082 0.0271 +46794TIP3 H150445 5.305 10.142 21.348 -0.2188 1.5837 -0.6988 +46794TIP3 H250446 5.325 10.086 21.209 -1.1417 1.1670 -0.6687 +46795TIP3 OH250447 7.816 1.498 0.812 0.2501 -0.1940 0.1262 +46795TIP3 H150448 7.853 1.581 0.841 -0.7127 -0.0504 0.9850 +46795TIP3 H250449 7.722 1.505 0.831 -0.4657 -0.1800 -2.7936 +46796TIP3 OH250450 5.380 9.122 0.756 0.0259 0.2169 -0.3591 +46796TIP3 H150451 5.359 9.118 0.849 -0.7389 0.4811 -0.5156 +46796TIP3 H250452 5.367 9.214 0.733 0.6101 0.2345 -0.6411 +46797TIP3 OH250453 5.841 4.611 2.139 -0.1135 0.2665 0.4964 +46797TIP3 H150454 5.838 4.526 2.095 -0.6413 1.5199 -2.0856 +46797TIP3 H250455 5.883 4.669 2.076 -0.1010 2.0155 2.0457 +46798TIP3 OH250456 10.387 0.149 21.935 0.0864 0.1697 0.0922 +46798TIP3 H150457 10.400 0.240 21.959 4.1762 -0.1668 -0.1860 +46798TIP3 H250458 10.407 0.100 22.014 0.5064 -0.5529 -0.4471 +46799TIP3 OH250459 9.047 1.338 0.303 -0.0892 -0.4787 0.1006 +46799TIP3 H150460 8.998 1.370 0.379 -0.2323 -0.8048 0.1457 +46799TIP3 H250461 9.133 1.381 0.310 -0.2158 -0.2520 0.2638 +46800TIP3 OH250462 1.596 0.876 19.749 -0.1510 -0.0370 0.6292 +46800TIP3 H150463 1.533 0.897 19.681 1.0625 -0.9711 -0.8205 +46800TIP3 H250464 1.620 0.962 19.786 -0.1263 0.5878 -0.7683 +46801TIP3 OH250465 2.596 5.974 3.030 -0.6692 0.0193 -0.3340 +46801TIP3 H150466 2.626 6.046 3.086 -0.3755 1.4888 -2.2599 +46801TIP3 H250467 2.505 5.959 3.057 -0.5228 0.6559 0.5551 +46802TIP3 OH250468 7.553 1.803 1.674 -0.0634 -0.2011 0.0974 +46802TIP3 H150469 7.470 1.769 1.640 -0.9531 -0.9000 2.7012 +46802TIP3 H250470 7.535 1.894 1.694 0.0305 -0.1586 -0.0102 +46803TIP3 OH250471 3.436 2.542 0.694 0.7713 0.3809 0.4588 +46803TIP3 H150472 3.343 2.527 0.673 1.2293 -1.1912 -0.5725 +46803TIP3 H250473 3.468 2.458 0.726 2.2493 0.4421 -0.7623 +46804TIP3 OH250474 1.183 4.558 2.953 0.0210 0.2837 0.2065 +46804TIP3 H150475 1.202 4.550 3.047 0.1525 1.3987 0.2892 +46804TIP3 H250476 1.174 4.468 2.923 -1.1871 -0.0828 1.5284 +46805TIP3 OH250477 9.216 8.307 20.128 0.2687 0.7067 -0.4200 +46805TIP3 H150478 9.170 8.391 20.133 -0.0914 0.4269 1.8086 +46805TIP3 H250479 9.304 8.330 20.097 0.1281 1.8900 -0.0077 +46806TIP3 OH250480 7.818 2.491 2.546 0.0499 -0.0264 0.1569 +46806TIP3 H150481 7.825 2.399 2.521 0.0584 0.0688 -0.2008 +46806TIP3 H250482 7.887 2.535 2.496 -0.4751 0.2948 -0.2920 +46807TIP3 OH250483 6.164 3.804 21.582 0.0472 -0.3376 -0.4066 +46807TIP3 H150484 6.141 3.735 21.521 0.3992 0.4570 -1.4661 +46807TIP3 H250485 6.152 3.885 21.533 0.7801 0.3033 0.4226 +46808TIP3 OH250486 7.980 7.291 20.171 0.2086 -0.1496 0.6884 +46808TIP3 H150487 8.014 7.281 20.259 2.3087 0.2784 -0.0184 +46808TIP3 H250488 8.010 7.378 20.143 -2.7993 0.9599 0.5051 +46809TIP3 OH250489 9.521 8.267 19.900 0.3353 0.0562 -0.0490 +46809TIP3 H150490 9.531 8.306 19.987 -0.1329 -0.6693 0.3387 +46809TIP3 H250491 9.457 8.323 19.855 0.9988 0.7631 -0.1437 +46810TIP3 OH250492 9.494 11.177 21.646 -0.2365 0.3052 -0.2880 +46810TIP3 H150493 9.525 11.111 21.708 -0.7897 1.1749 0.9712 +46810TIP3 H250494 9.508 11.260 21.692 0.2083 1.0607 -1.7265 +46811TIP3 OH250495 3.431 1.296 22.198 0.1106 0.2504 0.1543 +46811TIP3 H150496 3.441 1.201 22.205 0.6667 0.2713 -0.3018 +46811TIP3 H250497 3.503 1.324 22.142 0.5958 1.0759 1.1609 +46812TIP3 OH250498 6.114 7.496 0.446 0.1954 -0.0455 -0.2382 +46812TIP3 H150499 6.194 7.548 0.462 -0.1950 0.3305 0.5364 +46812TIP3 H250500 6.042 7.556 0.465 -0.2715 -0.6787 0.0062 +46813TIP3 OH250501 4.192 2.904 21.910 -0.2600 0.0937 -0.0615 +46813TIP3 H150502 4.166 2.993 21.933 -0.3137 -0.1165 0.6921 +46813TIP3 H250503 4.215 2.863 21.993 -0.7722 -0.7784 -0.3399 +46814TIP3 OH250504 1.833 8.615 19.037 -0.0600 0.0409 -0.3172 +46814TIP3 H150505 1.819 8.709 19.044 0.3184 0.1151 -0.5221 +46814TIP3 H250506 1.777 8.577 19.105 1.6500 0.5727 1.4696 +46815TIP3 OH250507 9.622 6.995 19.404 0.3930 0.3360 0.8805 +46815TIP3 H150508 9.558 7.047 19.355 0.8433 0.6805 0.6430 +46815TIP3 H250509 9.669 6.947 19.336 1.3879 1.2279 0.9065 +46816TIP3 OH250510 4.655 8.087 21.614 -0.1927 -0.1043 -0.1097 +46816TIP3 H150511 4.628 8.052 21.529 -1.3789 0.1902 0.1180 +46816TIP3 H250512 4.644 8.182 21.605 1.4600 0.0961 -0.2069 +46817TIP3 OH250513 4.447 5.040 0.762 -1.0074 0.1460 -0.1495 +46817TIP3 H150514 4.515 4.974 0.751 -1.6363 -0.2371 -2.1786 +46817TIP3 H250515 4.446 5.058 0.856 0.5055 -1.2943 0.1894 +46818TIP3 OH250516 7.310 7.550 21.065 -0.1986 0.6033 0.3693 +46818TIP3 H150517 7.245 7.574 21.130 -0.5802 -0.1803 0.2932 +46818TIP3 H250518 7.382 7.612 21.078 -1.2561 1.9512 -0.0394 +46819TIP3 OH250519 8.399 3.002 2.867 -0.1204 0.7209 -0.4714 +46819TIP3 H150520 8.429 3.005 2.957 1.0091 2.4641 -0.8678 +46819TIP3 H250521 8.394 3.093 2.839 -1.3058 0.2718 -1.9128 +46820TIP3 OH250522 9.831 11.053 22.341 0.3431 -0.2626 -0.1443 +46820TIP3 H150523 9.879 11.089 22.415 -1.0960 -0.0369 0.7158 +46820TIP3 H250524 9.803 10.966 22.370 0.2855 -0.4218 -0.6557 +46821TIP3 OH250525 7.533 8.018 20.761 0.1230 -0.6957 -0.7841 +46821TIP3 H150526 7.558 8.056 20.676 1.9426 0.5862 0.2405 +46821TIP3 H250527 7.606 8.040 20.819 -1.4682 -0.7498 1.3489 +46822TIP3 OH250528 4.169 4.893 2.374 0.3624 -0.3388 -0.2445 +46822TIP3 H150529 4.135 4.977 2.405 0.2096 0.2941 -1.9947 +46822TIP3 H250530 4.212 4.914 2.291 0.3182 -1.9814 -0.7153 +46823TIP3 OH250531 11.214 2.449 3.064 0.4028 -0.2388 0.2940 +46823TIP3 H150532 11.151 2.518 3.085 1.1608 -0.2248 2.9683 +46823TIP3 H250533 11.212 2.442 2.969 -1.9855 1.2841 0.1419 +46824TIP3 OH250534 1.640 2.868 0.076 -0.1742 -0.6991 -0.6993 +46824TIP3 H150535 1.691 2.831 0.149 -0.4228 -1.0977 -0.7257 +46824TIP3 H250536 1.685 2.836 -0.003 -0.6823 -1.3710 -0.7258 +46825TIP3 OH250537 8.934 9.977 1.819 0.1090 0.3458 0.5720 +46825TIP3 H150538 8.960 9.925 1.743 0.6030 -0.3740 1.2148 +46825TIP3 H250539 9.000 9.957 1.885 -0.1423 1.1918 1.1033 +46826TIP3 OH250540 6.351 8.549 0.040 0.1686 -0.2003 -0.1723 +46826TIP3 H150541 6.388 8.596 0.115 1.1092 0.8409 -1.2346 +46826TIP3 H250542 6.416 8.561 -0.029 0.0578 -2.4527 -0.7234 +46827TIP3 OH250543 5.429 1.189 20.618 0.8430 0.4051 0.4852 +46827TIP3 H150544 5.500 1.224 20.564 0.9186 0.4379 0.6029 +46827TIP3 H250545 5.473 1.156 20.696 0.7444 0.2780 0.4861 +46828TIP3 OH250546 9.539 5.828 19.949 -0.5641 0.5426 -0.0547 +46828TIP3 H150547 9.497 5.765 20.007 -1.4627 -0.5617 -1.8244 +46828TIP3 H250548 9.629 5.834 19.981 -0.4540 -1.6735 0.1751 +46829TIP3 OH250549 7.459 0.450 2.283 -0.1037 -0.3589 0.6459 +46829TIP3 H150550 7.536 0.483 2.235 0.0241 -0.7421 0.5867 +46829TIP3 H250551 7.479 0.358 2.299 -0.4548 -0.4020 0.8293 +46830TIP3 OH250552 0.189 10.694 1.676 -0.3105 -0.1627 -0.2549 +46830TIP3 H150553 0.258 10.631 1.654 1.1227 0.8441 1.0778 +46830TIP3 H250554 0.111 10.640 1.689 0.4019 -1.4409 -1.0280 +46831TIP3 OH250555 8.649 4.176 21.935 -0.4768 -0.4857 -0.3078 +46831TIP3 H150556 8.707 4.109 21.898 0.5246 -0.7155 1.5535 +46831TIP3 H250557 8.645 4.244 21.868 1.5412 -0.7051 -0.7107 +46832TIP3 OH250558 9.306 10.269 3.072 0.2109 -0.1740 0.1385 +46832TIP3 H150559 9.395 10.253 3.103 -0.0114 0.6155 1.2818 +46832TIP3 H250560 9.260 10.302 3.149 -0.4152 1.7954 -1.0078 +46833TIP3 OH250561 8.685 5.421 0.845 0.1943 -0.4890 -0.3446 +46833TIP3 H150562 8.621 5.493 0.846 -0.1963 -0.8383 0.1505 +46833TIP3 H250563 8.685 5.391 0.754 0.4821 0.2377 -0.5966 +46834TIP3 OH250564 7.218 8.743 0.564 0.4883 0.4069 0.0686 +46834TIP3 H150565 7.224 8.835 0.538 0.3468 0.6158 0.7474 +46834TIP3 H250566 7.151 8.706 0.507 0.3018 0.8126 0.0238 +46835TIP3 OH250567 2.807 10.519 2.430 0.5640 -0.1443 -0.1749 +46835TIP3 H150568 2.801 10.602 2.383 -1.7558 -1.4850 -2.5018 +46835TIP3 H250569 2.722 10.477 2.416 1.4521 -2.6824 1.3694 +46836TIP3 OH250570 5.587 10.872 21.954 0.1059 -0.5667 0.0714 +46836TIP3 H150571 5.550 10.861 22.042 1.7375 2.3361 1.2798 +46836TIP3 H250572 5.530 10.936 21.912 1.1419 0.5046 0.2641 +46837TIP3 OH250573 2.446 8.627 2.217 -0.2128 -0.2640 -0.7272 +46837TIP3 H150574 2.368 8.598 2.264 0.1195 0.7554 0.4996 +46837TIP3 H250575 2.424 8.713 2.184 -0.0987 -0.5741 -1.6242 +46838TIP3 OH250576 4.267 9.561 1.163 0.0126 -0.2520 -0.5922 +46838TIP3 H150577 4.221 9.616 1.226 1.7010 -0.5383 0.9732 +46838TIP3 H250578 4.343 9.613 1.137 1.3566 -1.5424 0.5177 +46839TIP3 OH250579 9.770 10.793 22.427 -0.8769 0.6685 -0.2136 +46839TIP3 H150580 9.786 10.701 22.448 -0.7068 0.6260 -0.5176 +46839TIP3 H250581 9.681 10.810 22.456 0.0563 1.2173 2.6277 +46840TIP3 OH250582 5.305 5.277 20.556 0.0242 -0.0485 0.2371 +46840TIP3 H150583 5.294 5.249 20.465 -2.4469 -1.3473 0.8548 +46840TIP3 H250584 5.260 5.362 20.560 -1.3012 -0.7360 0.5518 +46841TIP3 OH250585 6.369 8.588 21.041 0.2732 -0.4121 0.0252 +46841TIP3 H150586 6.334 8.511 20.996 0.0488 -0.1797 -0.1968 +46841TIP3 H250587 6.374 8.561 21.133 -0.4216 -0.4787 0.0537 +46842TIP3 OH250588 2.525 4.853 19.581 0.1827 0.4109 -0.2307 +46842TIP3 H150589 2.507 4.827 19.491 -1.9570 1.9709 -0.3276 +46842TIP3 H250590 2.523 4.948 19.580 1.4356 0.5020 1.2625 +46843TIP3 OH250591 10.158 0.522 2.333 0.4101 0.3428 0.1320 +46843TIP3 H150592 10.185 0.445 2.383 1.4090 1.2493 1.0749 +46843TIP3 H250593 10.169 0.595 2.395 -0.7912 1.2074 -0.6298 +46844TIP3 OH250594 1.141 9.689 2.748 -0.0227 -0.1840 0.7600 +46844TIP3 H150595 1.159 9.782 2.767 -0.8837 -0.0640 1.0403 +46844TIP3 H250596 1.169 9.677 2.658 0.5434 0.2324 0.8767 +46845TIP3 OH250597 7.025 1.417 2.987 -0.4650 0.4364 0.0969 +46845TIP3 H150598 7.051 1.336 2.942 -0.7926 -1.0932 2.4497 +46845TIP3 H250599 7.107 1.459 3.012 -0.2890 1.0090 -1.3481 +46846TIP3 OH250600 11.253 8.742 0.436 -0.0638 0.1208 0.1335 +46846TIP3 H150601 11.251 8.774 0.346 -0.9415 -1.8103 -0.5980 +46846TIP3 H250602 11.267 8.820 0.490 0.6901 1.2959 -1.6760 +46847TIP3 OH250603 10.446 9.233 0.646 0.2892 -0.2849 0.1562 +46847TIP3 H150604 10.430 9.140 0.662 0.5192 -0.2471 0.6125 +46847TIP3 H250605 10.523 9.235 0.589 0.1177 -0.3807 -0.0799 +46848TIP3 OH250606 4.454 3.465 2.108 -0.0418 0.0665 -0.0073 +46848TIP3 H150607 4.360 3.455 2.121 0.0350 -0.6613 0.0392 +46848TIP3 H250608 4.488 3.375 2.105 0.6569 0.3198 0.0206 +46849TIP3 OH250609 10.067 7.709 22.056 0.9078 0.4850 0.2569 +46849TIP3 H150610 10.099 7.798 22.071 0.2290 0.9961 -1.1836 +46849TIP3 H250611 10.110 7.657 22.124 2.6903 1.5945 0.0632 +46850TIP3 OH250612 6.249 3.281 2.381 -0.0494 0.2655 -0.5061 +46850TIP3 H150613 6.212 3.356 2.428 0.3097 -0.5452 1.1230 +46850TIP3 H250614 6.341 3.279 2.407 -0.4983 -1.9751 1.2278 +46851TIP3 OH250615 9.932 3.528 22.229 -0.5426 0.5826 1.1005 +46851TIP3 H150616 9.963 3.490 22.312 -0.6799 -1.1015 0.4211 +46851TIP3 H250617 9.979 3.611 22.222 3.4685 -1.4975 0.4588 +46852TIP3 OH250618 8.382 0.754 22.391 0.7876 0.0322 -0.6177 +46852TIP3 H150619 8.448 0.694 22.357 0.3307 -0.5207 -0.5501 +46852TIP3 H250620 8.343 0.708 22.465 1.8873 1.2998 0.7893 +46853TIP3 OH250621 -0.012 11.289 20.098 0.5517 0.1355 -0.1198 +46853TIP3 H150622 0.042 11.212 20.114 -0.0860 -0.7575 -2.0441 +46853TIP3 H250623 0.019 11.324 20.015 0.3589 1.5695 0.3813 +46854TIP3 OH250624 0.802 8.241 2.534 -0.0645 -0.0261 0.0008 +46854TIP3 H150625 0.794 8.148 2.512 -0.7280 -0.3928 1.6160 +46854TIP3 H250626 0.866 8.243 2.605 0.4521 0.8300 -0.4855 +46855TIP3 OH250627 5.967 11.492 2.821 -0.1339 -0.2382 -0.4034 +46855TIP3 H150628 5.961 11.409 2.772 -0.2823 0.3803 -1.4676 +46855TIP3 H250629 5.879 11.529 2.815 -0.8992 -1.3174 2.5501 +46856TIP3 OH250630 4.598 8.652 21.194 -0.9624 0.2179 0.2055 +46856TIP3 H150631 4.535 8.593 21.152 2.5908 -2.1624 -2.2935 +46856TIP3 H250632 4.639 8.599 21.263 -0.0402 0.8862 0.1946 +46857TIP3 OH250633 0.074 2.762 1.132 -0.4202 -0.0677 0.6244 +46857TIP3 H150634 0.140 2.717 1.185 -2.1335 -1.2826 1.8744 +46857TIP3 H250635 0.072 2.714 1.050 1.3090 0.9737 -0.0737 +46858TIP3 OH250636 8.067 10.153 2.899 -0.1953 -0.4448 0.5578 +46858TIP3 H150637 8.125 10.084 2.931 0.8166 -0.4555 -1.1349 +46858TIP3 H250638 8.120 10.233 2.906 -0.4139 -0.2610 0.1269 +46859TIP3 OH250639 5.985 4.468 20.989 0.4769 0.2950 -0.1995 +46859TIP3 H150640 6.068 4.514 20.979 2.1825 -2.4030 0.3095 +46859TIP3 H250641 6.001 4.405 21.060 -1.9145 -0.5584 -0.3027 +46860TIP3 OH250642 4.740 4.489 22.031 0.2574 0.0264 -0.0217 +46860TIP3 H150643 4.818 4.537 22.059 -0.2691 1.2930 -0.6484 +46860TIP3 H250644 4.774 4.415 21.981 1.0817 -0.0605 0.6441 +46861TIP3 OH250645 3.354 7.353 19.516 0.0816 -0.0934 0.3613 +46861TIP3 H150646 3.374 7.350 19.423 1.5234 -1.2101 0.6631 +46861TIP3 H250647 3.259 7.351 19.521 0.0125 -1.3287 -1.0620 +46862TIP3 OH250648 1.326 7.875 20.183 -0.1261 -0.4525 0.4742 +46862TIP3 H150649 1.328 7.811 20.113 1.1414 0.6173 -0.5298 +46862TIP3 H250650 1.418 7.901 20.195 -0.5779 1.0607 0.9275 +46863TIP3 OH250651 9.183 0.156 0.024 -0.0213 -0.0256 -0.6271 +46863TIP3 H150652 9.192 0.206 0.105 0.0461 -0.1972 -0.5281 +46863TIP3 H250653 9.273 0.141 -0.005 -0.0306 2.1514 -2.0483 +46864TIP3 OH250654 3.933 6.983 21.128 0.1987 0.2297 -0.0369 +46864TIP3 H150655 3.893 7.066 21.100 -0.7854 -0.2835 -0.1993 +46864TIP3 H250656 3.971 6.946 21.049 -1.2639 -0.4978 -0.4292 +46865TIP3 OH250657 4.539 5.792 20.193 0.1383 -0.3741 -0.0759 +46865TIP3 H150658 4.489 5.833 20.122 0.1340 0.3387 0.3417 +46865TIP3 H250659 4.527 5.849 20.268 2.1157 0.1864 -0.1279 +46866TIP3 OH250660 5.416 1.622 20.987 -0.0522 -0.9197 0.0375 +46866TIP3 H150661 5.422 1.642 20.893 -0.8494 -0.2976 0.1079 +46866TIP3 H250662 5.463 1.539 20.997 -0.1232 -1.0907 -0.9427 +46867TIP3 OH250663 0.482 3.025 19.653 0.4584 -0.1882 -0.7045 +46867TIP3 H150664 0.437 2.953 19.608 -1.1989 -0.5499 1.3930 +46867TIP3 H250665 0.532 2.983 19.723 -0.8173 0.6582 0.7812 +46868TIP3 OH250666 8.969 11.084 20.400 -0.2350 0.2220 -0.3985 +46868TIP3 H150667 9.054 11.121 20.374 -1.5683 3.2135 -0.8910 +46868TIP3 H250668 8.907 11.121 20.337 -2.0878 -0.8679 0.7283 +46869TIP3 OH250669 8.185 3.358 21.031 0.0492 0.4652 0.2450 +46869TIP3 H150670 8.130 3.388 21.102 -0.2235 0.9016 -0.1440 +46869TIP3 H250671 8.147 3.397 20.952 -0.0126 -0.4987 -0.2154 +46870TIP3 OH250672 10.714 0.154 0.496 -0.3246 -0.7093 -0.6381 +46870TIP3 H150673 10.625 0.130 0.520 -0.3856 -0.6022 -0.7590 +46870TIP3 H250674 10.723 0.245 0.523 0.3809 -1.2730 1.1550 +46871TIP3 OH250675 7.716 9.161 20.685 0.2058 -0.5560 0.0502 +46871TIP3 H150676 7.707 9.109 20.764 -1.1618 -0.3491 0.0533 +46871TIP3 H250677 7.692 9.101 20.614 -0.1605 -0.2923 -0.0529 +46872TIP3 OH250678 8.986 6.740 2.441 0.0023 0.2723 0.3128 +46872TIP3 H150679 8.979 6.707 2.352 0.1078 -2.0658 1.1003 +46872TIP3 H250680 9.028 6.826 2.432 -0.9052 0.5495 -1.9258 +46873TIP3 OH250681 2.022 5.924 21.394 -0.0977 0.0148 0.5313 +46873TIP3 H150682 2.093 5.943 21.334 -0.1643 -0.5511 0.2661 +46873TIP3 H250683 1.976 5.849 21.355 -0.4306 -0.0550 1.0383 +46874TIP3 OH250684 3.144 6.869 21.033 0.3503 -0.3887 -0.0248 +46874TIP3 H150685 3.165 6.927 21.106 -1.6251 0.3176 0.0682 +46874TIP3 H250686 3.138 6.928 20.957 -1.2740 -0.4741 -0.0048 +46875TIP3 OH250687 10.356 9.166 20.676 -0.5793 -0.0613 -0.2388 +46875TIP3 H150688 10.350 9.085 20.626 0.4051 -0.5186 0.3582 +46875TIP3 H250689 10.447 9.170 20.705 -1.2169 -0.0716 1.9639 +46876TIP3 OH250690 9.548 1.037 21.009 -0.7950 -0.4105 0.0546 +46876TIP3 H150691 9.620 1.098 21.029 -1.0257 -0.5087 1.2637 +46876TIP3 H250692 9.568 1.004 20.921 1.0512 -1.0143 0.6556 +46877TIP3 OH250693 6.050 3.459 22.413 -0.0529 0.0879 -0.0790 +46877TIP3 H150694 6.051 3.554 22.399 -0.6104 0.1042 -0.0195 +46877TIP3 H250695 6.079 3.447 22.503 1.5077 0.1054 -0.5499 +46878TIP3 OH250696 0.655 1.743 22.300 -0.2828 -0.3049 0.1239 +46878TIP3 H150697 0.577 1.746 22.356 0.8695 0.1103 1.7857 +46878TIP3 H250698 0.656 1.654 22.265 -1.9324 -0.0702 -0.5887 +46879TIP3 OH250699 10.039 3.764 22.169 1.0734 -0.2587 0.8396 +46879TIP3 H150700 10.012 3.819 22.242 -0.7313 0.1473 -0.0639 +46879TIP3 H250701 10.119 3.720 22.199 0.1450 -0.4680 3.2064 +46880TIP3 OH250702 2.667 3.340 1.749 -0.4349 -0.3697 0.6540 +46880TIP3 H150703 2.659 3.419 1.804 -0.2768 -0.2756 0.5434 +46880TIP3 H250704 2.723 3.281 1.801 -0.7620 -0.5114 0.8491 +46881TIP3 OH250705 4.894 3.826 19.899 -0.0579 -0.0513 0.2436 +46881TIP3 H150706 4.803 3.850 19.916 0.5540 2.6006 0.2904 +46881TIP3 H250707 4.924 3.787 19.980 -0.9696 -0.3891 0.4354 +46882TIP3 OH250708 6.551 4.771 21.205 0.4825 -0.2516 -0.0719 +46882TIP3 H150709 6.551 4.822 21.124 -1.7173 1.4862 0.9119 +46882TIP3 H250710 6.492 4.698 21.187 -0.5064 0.4815 0.1234 +46883TIP3 OH250711 0.569 7.497 19.345 -0.4652 -0.1655 -0.4977 +46883TIP3 H150712 0.515 7.452 19.410 1.7727 -0.1509 1.4947 +46883TIP3 H250713 0.618 7.562 19.395 0.5392 0.6059 -2.3906 +46884TIP3 OH250714 6.404 0.178 22.307 0.4735 0.0764 -0.6001 +46884TIP3 H150715 6.453 0.096 22.309 -1.0249 -0.8464 0.5140 +46884TIP3 H250716 6.410 0.211 22.397 -2.1204 -0.8373 -0.0230 +46885TIP3 OH250717 3.601 2.162 2.005 0.9586 -0.2591 0.2894 +46885TIP3 H150718 3.601 2.161 1.910 1.2315 -0.2073 0.2881 +46885TIP3 H250719 3.518 2.121 2.030 0.0133 1.4246 0.0179 +46886TIP3 OH250720 6.082 5.524 21.178 0.0704 -0.1396 -0.2724 +46886TIP3 H150721 6.063 5.492 21.266 4.2368 2.2268 1.8312 +46886TIP3 H250722 6.124 5.450 21.134 -1.4844 -1.1490 -0.1316 +46887TIP3 OH250723 7.090 5.959 2.576 -0.1687 0.3626 0.4804 +46887TIP3 H150724 7.170 5.914 2.548 -0.4605 0.8566 -1.2940 +46887TIP3 H250725 7.095 6.045 2.533 -1.3482 0.6480 0.8733 +46888TIP3 OH250726 2.192 1.214 22.399 -0.4129 0.1055 0.2888 +46888TIP3 H150727 2.169 1.164 22.320 0.6973 2.2670 -1.4996 +46888TIP3 H250728 2.262 1.162 22.440 -0.4045 -0.6346 -0.6214 +46889TIP3 OH250729 7.259 9.533 0.914 0.3509 -0.2128 -0.0420 +46889TIP3 H150730 7.340 9.485 0.931 0.3857 0.2546 1.1804 +46889TIP3 H250731 7.225 9.494 0.833 1.8855 -0.2824 -0.6910 +46890TIP3 OH250732 4.357 10.452 21.544 0.2225 -0.1519 -0.6635 +46890TIP3 H150733 4.364 10.369 21.496 2.6725 -2.4879 3.1841 +46890TIP3 H250734 4.447 10.485 21.549 -0.2035 0.9081 0.7309 +46891TIP3 OH250735 10.214 2.631 20.002 0.4641 0.2089 0.3946 +46891TIP3 H150736 10.145 2.603 19.941 1.3872 0.7715 -0.9642 +46891TIP3 H250737 10.268 2.553 20.014 0.8023 0.3307 -0.2683 +46892TIP3 OH250738 3.262 2.534 20.574 0.1449 -0.1432 0.1538 +46892TIP3 H150739 3.323 2.592 20.529 -1.2051 2.3935 1.3726 +46892TIP3 H250740 3.212 2.492 20.504 1.2409 0.0304 -0.7641 +46893TIP3 OH250741 8.451 10.682 22.139 -0.3587 -0.3393 -0.3394 +46893TIP3 H150742 8.430 10.765 22.096 0.9402 -0.3496 -1.0570 +46893TIP3 H250743 8.405 10.615 22.088 -1.0589 -0.1040 -0.0206 +46894TIP3 OH250744 5.545 3.776 20.998 -0.0281 -0.3031 -0.0427 +46894TIP3 H150745 5.557 3.681 20.999 1.5146 -0.2147 -2.3362 +46894TIP3 H250746 5.563 3.804 21.088 0.8227 -2.0501 0.3674 +46895TIP3 OH250747 5.417 2.451 3.304 0.2097 0.0567 -0.2346 +46895TIP3 H150748 5.358 2.381 3.331 0.2515 -0.1988 -0.8035 +46895TIP3 H250749 5.503 2.409 3.300 0.2610 0.1810 -0.4187 +46896TIP3 OH250750 5.515 3.226 1.813 0.1932 -0.1709 -0.5956 +46896TIP3 H150751 5.557 3.303 1.850 0.6821 -0.5277 -0.3982 +46896TIP3 H250752 5.586 3.162 1.804 0.1414 -0.0256 -2.3472 +46897TIP3 OH250753 8.004 8.505 1.318 0.1904 0.6970 -0.6413 +46897TIP3 H150754 8.098 8.522 1.326 0.5221 -1.2009 -0.0445 +46897TIP3 H250755 7.989 8.430 1.375 -1.9682 1.8425 0.4044 +46898TIP3 OH250756 5.443 8.547 19.684 0.1507 -0.4316 -0.4523 +46898TIP3 H150757 5.477 8.608 19.750 0.7877 -2.5201 1.2581 +46898TIP3 H250758 5.499 8.562 19.608 0.9344 0.4184 0.2567 +46899TIP3 OH250759 8.873 6.411 2.020 0.0878 0.0703 -0.0034 +46899TIP3 H150760 8.949 6.460 1.989 0.4973 -1.1980 -1.1378 +46899TIP3 H250761 8.805 6.428 1.955 -0.0064 -0.2328 0.0118 +46900TIP3 OH250762 9.109 0.856 19.627 -0.6498 -0.2095 -0.3383 +46900TIP3 H150763 9.158 0.790 19.578 -0.8293 -0.5364 -0.0818 +46900TIP3 H250764 9.176 0.908 19.672 -0.5442 -0.9823 0.4263 +46901TIP3 OH250765 5.119 0.472 20.490 -0.0847 -0.2703 0.3740 +46901TIP3 H150766 5.089 0.556 20.525 1.6630 0.4260 0.2706 +46901TIP3 H250767 5.214 0.477 20.492 0.0654 -2.1072 -0.0153 +46902TIP3 OH250768 10.241 4.686 0.395 0.4543 -0.4810 -0.3419 +46902TIP3 H150769 10.202 4.603 0.370 2.8811 -2.1601 1.0405 +46902TIP3 H250770 10.176 4.727 0.453 -1.0708 -1.0031 -1.6196 +46903TIP3 OH250771 2.046 9.844 21.560 0.4829 0.3162 0.2099 +46903TIP3 H150772 1.967 9.796 21.586 0.6251 1.3297 2.8311 +46903TIP3 H250773 2.019 9.895 21.484 -0.4564 -1.6869 -0.8875 +46904TIP3 OH250774 5.283 11.501 2.711 -0.0638 0.1556 0.2227 +46904TIP3 H150775 5.280 11.433 2.643 -0.4880 -1.7281 2.0444 +46904TIP3 H250776 5.199 11.546 2.703 -0.3795 -0.4703 -0.0931 +46905TIP3 OH250777 9.457 10.347 19.815 0.2539 -0.0936 0.2272 +46905TIP3 H150778 9.380 10.292 19.831 -0.8404 1.5411 0.8285 +46905TIP3 H250779 9.421 10.428 19.778 1.7315 0.5534 0.1356 +46906TIP3 OH250780 10.038 2.113 20.923 0.0911 0.1988 0.4473 +46906TIP3 H150781 10.096 2.042 20.896 -2.4575 -1.5209 -0.9370 +46906TIP3 H250782 9.977 2.072 20.985 -3.3373 0.1921 -2.6276 +46907TIP3 OH250783 1.098 0.906 19.437 -0.3596 0.4088 -0.2401 +46907TIP3 H150784 1.160 0.844 19.476 0.5543 -0.3509 -2.6923 +46907TIP3 H250785 1.017 0.856 19.428 -0.6829 0.6905 0.8665 +46908TIP3 OH250786 4.015 2.725 1.971 0.4621 -0.4657 0.0431 +46908TIP3 H150787 4.103 2.716 2.008 0.2809 -0.0846 0.5724 +46908TIP3 H250788 3.999 2.640 1.929 1.6275 -0.0736 -1.2855 +46909TIP3 OH250789 11.049 0.554 0.685 0.5357 0.3930 0.3055 +46909TIP3 H150790 11.112 0.625 0.671 1.0032 0.0318 0.5369 +46909TIP3 H250791 11.035 0.517 0.598 -1.9265 2.5647 -0.3432 +46910TIP3 OH250792 2.370 8.403 0.297 0.1595 -0.4842 -0.2353 +46910TIP3 H150793 2.278 8.415 0.319 -0.2791 -1.0199 -1.6956 +46910TIP3 H250794 2.396 8.322 0.342 0.3782 0.4477 1.4231 +46911TIP3 OH250795 4.754 11.378 19.900 0.2049 0.3430 -0.2731 +46911TIP3 H150796 4.793 11.360 19.985 0.3168 3.0216 0.3428 +46911TIP3 H250797 4.738 11.472 19.901 -0.3023 0.3656 -3.0257 +46912TIP3 OH250798 0.667 7.852 0.118 -0.0942 0.4401 -0.1603 +46912TIP3 H150799 0.689 7.810 0.202 -0.3469 0.8378 0.1065 +46912TIP3 H250800 0.588 7.807 0.089 0.3024 -0.0768 -0.4632 +46913TIP3 OH250801 6.039 3.616 1.832 -0.0994 -0.4996 0.2974 +46913TIP3 H150802 6.033 3.618 1.928 -0.9223 1.2093 0.2496 +46913TIP3 H250803 6.133 3.609 1.814 0.2069 0.7830 1.2527 +46914TIP3 OH250804 4.319 10.630 19.962 0.2218 0.3879 -0.4819 +46914TIP3 H150805 4.245 10.595 20.012 0.8159 -0.8688 -0.4399 +46914TIP3 H250806 4.361 10.553 19.924 1.8676 1.0114 -0.0058 +46915TIP3 OH250807 11.313 3.191 22.061 -0.6639 -0.2948 -0.0440 +46915TIP3 H150808 11.400 3.162 22.086 0.8508 2.5396 -1.5589 +46915TIP3 H250809 11.294 3.264 22.120 -1.2538 0.2008 -0.8248 +46916TIP3 OH250810 2.864 3.673 1.654 -0.1911 -0.0340 -0.3767 +46916TIP3 H150811 2.859 3.588 1.611 -1.0439 0.1771 -0.7135 +46916TIP3 H250812 2.956 3.682 1.680 -0.5911 -2.3089 2.2387 +46917TIP3 OH250813 10.966 11.539 19.499 -0.5804 -0.5377 0.1046 +46917TIP3 H150814 10.956 11.461 19.554 1.4878 -1.9207 -1.3294 +46917TIP3 H250815 10.951 11.508 19.410 1.8481 0.2766 -0.6695 +46918TIP3 OH250816 2.469 5.872 20.371 -0.5744 0.2605 0.4624 +46918TIP3 H150817 2.446 5.856 20.463 -0.2853 -2.1041 0.1853 +46918TIP3 H250818 2.398 5.927 20.338 -1.2984 0.1720 1.7871 +46919TIP3 OH250819 4.676 9.253 21.761 0.3036 -0.1008 -0.4335 +46919TIP3 H150820 4.738 9.274 21.830 0.0994 -0.3513 -0.1745 +46919TIP3 H250821 4.633 9.172 21.789 -0.3872 0.2516 -0.4375 +46920TIP3 OH250822 1.165 6.870 18.990 -0.0328 0.0579 -0.1504 +46920TIP3 H150823 1.114 6.891 19.068 0.1596 -0.5222 0.1398 +46920TIP3 H250824 1.220 6.796 19.017 -1.0065 -1.1084 -1.2569 +46921TIP3 OH250825 2.837 3.552 0.354 0.2054 -0.1906 -0.0325 +46921TIP3 H150826 2.880 3.618 0.300 1.7963 -2.2992 -1.4891 +46921TIP3 H250827 2.768 3.516 0.298 -0.4983 0.0415 0.6656 +46922TIP3 OH250828 3.886 5.213 3.610 0.4538 0.2998 0.6551 +46922TIP3 H150829 3.979 5.197 3.627 0.4112 -0.4354 0.2468 +46922TIP3 H250830 3.852 5.246 3.693 0.8166 -0.6167 1.1872 +46923TIP3 OH250831 2.476 11.388 2.971 -0.0223 0.6068 -0.4595 +46923TIP3 H150832 2.557 11.342 2.994 0.5033 1.0749 -1.3473 +46923TIP3 H250833 2.407 11.339 3.016 0.6534 -0.3583 -0.4581 +46924TIP3 OH250834 1.704 6.601 18.518 0.2900 -0.1747 -0.3211 +46924TIP3 H150835 1.714 6.696 18.511 0.0218 0.0000 1.1567 +46924TIP3 H250836 1.609 6.587 18.512 0.3680 -0.4045 -1.0290 +46925TIP3 OH250837 2.674 9.685 9.228 -0.1716 -0.5546 -0.5859 +46925TIP3 H150838 2.716 9.604 9.256 -0.8132 0.0276 2.4926 +46925TIP3 H250839 2.603 9.698 9.291 0.1625 2.5917 -0.6783 +46926TIP3 OH250840 1.713 3.134 1.419 -0.3752 0.4054 -0.0571 +46926TIP3 H150841 1.763 3.129 1.337 1.1247 -2.1310 0.8817 +46926TIP3 H250842 1.674 3.047 1.428 -0.0693 0.4427 2.1603 +46927TIP3 OH250843 10.668 3.579 21.455 -0.3124 -0.5125 -0.3456 +46927TIP3 H150844 10.644 3.512 21.391 0.7668 -0.3887 -0.8948 +46927TIP3 H250845 10.723 3.534 21.518 0.7672 -0.0771 -0.9471 +46928TIP3 OH250846 10.469 3.318 19.722 -0.0509 0.5218 -0.0208 +46928TIP3 H150847 10.462 3.255 19.794 1.0907 -0.7839 -1.0006 +46928TIP3 H250848 10.531 3.383 19.754 -0.9813 1.0164 0.8677 +46929TIP3 OH250849 5.717 10.868 21.273 0.0855 0.6084 -0.0618 +46929TIP3 H150850 5.764 10.905 21.348 -1.9866 1.0691 1.0729 +46929TIP3 H250851 5.707 10.941 21.213 -0.1397 0.7858 0.1894 +46930TIP3 OH250852 5.988 10.837 22.372 -0.2527 -0.8779 0.3008 +46930TIP3 H150853 6.008 10.921 22.331 -1.4909 1.5410 4.0866 +46930TIP3 H250854 6.072 10.790 22.372 1.6471 2.1848 1.6666 +46931TIP3 OH250855 3.349 2.444 9.196 -0.0927 0.1316 -0.4333 +46931TIP3 H150856 3.425 2.471 9.145 -0.8366 -0.2605 -1.8255 +46931TIP3 H250857 3.331 2.355 9.165 -0.7741 0.0097 0.2881 +46932TIP3 OH250858 8.611 4.789 2.934 -0.1714 -0.0294 0.8678 +46932TIP3 H150859 8.644 4.878 2.939 -0.1182 -0.0003 0.0967 +46932TIP3 H250860 8.627 4.752 3.021 1.1768 0.2260 0.7371 +46933TIP3 OH250861 10.958 7.193 21.809 -0.0237 -0.4427 -0.6268 +46933TIP3 H150862 10.998 7.134 21.873 -2.1123 2.1139 3.4930 +46933TIP3 H250863 11.030 7.248 21.778 1.0031 -1.5173 -0.2167 +46934TIP3 OH250864 2.868 4.960 2.303 -0.3978 -0.0765 -0.4579 +46934TIP3 H150865 2.920 5.005 2.236 -0.2511 0.5102 0.0396 +46934TIP3 H250866 2.872 4.868 2.279 0.9043 -0.0514 -0.4185 +46935TIP3 OH250867 1.798 6.127 3.016 -0.7592 -0.2449 -0.0049 +46935TIP3 H150868 1.758 6.199 2.966 1.3916 1.1324 0.1275 +46935TIP3 H250869 1.841 6.170 3.090 -0.7620 -1.8636 0.9869 +46936TIP3 OH250870 10.568 9.028 1.436 0.0771 -0.0662 -0.6572 +46936TIP3 H150871 10.644 9.086 1.428 -1.3357 1.6819 -2.4538 +46936TIP3 H250872 10.552 9.022 1.530 0.1909 2.6591 -0.3749 +46937TIP3 OH250873 4.719 6.533 2.463 0.0436 -0.0114 -0.2251 +46937TIP3 H150874 4.746 6.507 2.374 1.4299 -0.8234 0.3943 +46937TIP3 H250875 4.797 6.576 2.499 -0.5682 0.4662 0.5479 +46938TIP3 OH250876 3.870 11.254 0.930 -0.1335 -0.3715 0.0827 +46938TIP3 H150877 3.908 11.200 0.860 1.8853 0.1379 0.7092 +46938TIP3 H250878 3.936 11.252 0.999 0.4831 3.5648 -0.1764 +46939TIP3 OH250879 11.090 7.725 20.488 -0.3949 0.6631 -0.1688 +46939TIP3 H150880 11.088 7.811 20.530 0.8143 0.4891 0.2632 +46939TIP3 H250881 11.016 7.678 20.527 0.6124 0.5453 1.7339 +46940TIP3 OH250882 1.365 2.576 20.661 -0.3241 -0.1489 -0.1023 +46940TIP3 H150883 1.431 2.595 20.594 0.1826 1.1555 0.7159 +46940TIP3 H250884 1.343 2.484 20.649 0.0789 -0.0492 -1.7625 +46941TIP3 OH250885 7.148 8.872 14.955 0.5297 0.0797 0.4876 +46941TIP3 H150886 7.226 8.865 14.901 0.6860 -0.9583 0.8241 +46941TIP3 H250887 7.106 8.786 14.948 0.3336 0.0577 1.6775 +46942TIP3 OH250888 7.723 10.874 0.044 -0.3797 -0.6070 0.4116 +46942TIP3 H150889 7.717 10.887 0.139 0.1341 0.5907 0.2953 +46942TIP3 H250890 7.632 10.863 0.016 -0.5335 -1.0332 1.0407 +46943TIP3 OH250891 9.746 5.216 21.839 0.1361 0.2409 -0.6327 +46943TIP3 H150892 9.662 5.234 21.797 -0.0323 0.0947 -0.3593 +46943TIP3 H250893 9.750 5.121 21.843 -0.6698 0.2562 1.3253 +46944TIP3 OH250894 10.833 1.672 0.038 -0.0018 1.1084 -0.1562 +46944TIP3 H150895 10.814 1.648 -0.052 -0.1169 0.4714 0.0321 +46944TIP3 H250896 10.759 1.637 0.088 0.5183 0.6372 0.2980 +46945TIP3 OH250897 7.490 9.550 21.404 -0.2182 0.2651 -1.2646 +46945TIP3 H150898 7.522 9.468 21.366 -0.8898 0.3783 -2.1255 +46945TIP3 H250899 7.426 9.523 21.470 -1.0212 0.0908 -2.0910 +46946TIP3 OH250900 10.658 6.878 22.082 0.3479 -0.5749 -0.3205 +46946TIP3 H150901 10.710 6.852 22.158 0.3877 1.8453 0.5787 +46946TIP3 H250902 10.584 6.926 22.119 0.3661 0.6683 -1.7947 +46947TIP3 OH250903 0.941 4.833 2.709 -0.2486 -0.0872 0.2453 +46947TIP3 H150904 0.984 4.799 2.631 0.8454 0.6587 0.4868 +46947TIP3 H250905 0.898 4.913 2.679 -1.8119 -1.0161 -0.0704 +46948TIP3 OH250906 5.806 8.397 4.023 0.3255 -0.0599 0.2059 +46948TIP3 H150907 5.842 8.483 4.004 1.4658 -0.9407 -2.0062 +46948TIP3 H250908 5.859 8.364 4.096 1.5683 0.1376 -0.5833 +46949TIP3 OH250909 1.584 2.320 21.487 0.1159 0.2560 0.1003 +46949TIP3 H150910 1.519 2.382 21.453 -1.6211 -0.5227 1.8137 +46949TIP3 H250911 1.654 2.375 21.522 1.6281 1.1096 -3.7396 +46950TIP3 OH250912 7.902 2.705 21.077 0.4697 -0.1988 0.0988 +46950TIP3 H150913 7.902 2.646 21.153 0.3689 1.2365 1.2367 +46950TIP3 H250914 7.906 2.645 21.002 -2.0270 -1.8018 1.0902 +46951TIP3 OH250915 5.760 0.219 1.453 0.1646 0.1081 0.1053 +46951TIP3 H150916 5.748 0.184 1.542 1.5965 -0.7378 -0.0108 +46951TIP3 H250917 5.852 0.202 1.433 -0.6397 -1.7266 -2.4035 +46952TIP3 OH250918 1.930 5.902 0.316 -0.3890 0.4167 -0.4948 +46952TIP3 H150919 2.002 5.846 0.346 -2.6569 -1.5405 1.8398 +46952TIP3 H250920 1.878 5.845 0.260 -1.0721 1.2333 -0.7040 +46953TIP3 OH250921 7.887 6.017 21.393 -0.1298 -0.1776 0.3924 +46953TIP3 H150922 7.924 6.092 21.347 -0.5386 -0.5612 -0.6005 +46953TIP3 H250923 7.802 6.047 21.426 -0.4373 -0.2938 -0.2847 +46954TIP3 OH250924 2.628 5.278 21.573 -0.6311 0.4481 1.0556 +46954TIP3 H150925 2.692 5.272 21.644 0.6150 -0.7643 -0.0999 +46954TIP3 H250926 2.589 5.191 21.569 -0.6011 0.4692 0.1763 +46955TIP3 OH250927 9.311 1.194 2.267 -0.3787 -0.0008 -0.3763 +46955TIP3 H150928 9.289 1.227 2.354 1.0414 1.0011 -0.3658 +46955TIP3 H250929 9.376 1.125 2.283 -0.4141 -0.0895 -0.6102 +46956TIP3 OH250930 8.793 4.343 3.848 -0.1310 0.4358 0.2301 +46956TIP3 H150931 8.864 4.305 3.900 -0.1023 1.1526 0.7274 +46956TIP3 H250932 8.831 4.356 3.761 0.0292 -0.1302 0.2091 +46957TIP3 OH250933 9.161 3.374 2.642 -0.3019 0.0405 -0.6750 +46957TIP3 H150934 9.189 3.294 2.687 -0.6356 -0.5583 -1.5176 +46957TIP3 H250935 9.242 3.421 2.624 -0.2312 1.3390 2.3692 +46958TIP3 OH250936 9.789 1.272 0.790 -0.5635 0.0159 -0.2452 +46958TIP3 H150937 9.743 1.276 0.706 1.9857 -0.0404 -1.7404 +46958TIP3 H250938 9.851 1.346 0.786 0.9203 -1.1253 0.7194 +46959TIP3 OH250939 6.351 9.873 20.619 -0.6607 -0.4076 -0.0152 +46959TIP3 H150940 6.337 9.921 20.537 0.1623 2.3661 1.3388 +46959TIP3 H250941 6.442 9.843 20.614 -0.5701 -0.1279 -0.0624 +46960TIP3 OH250942 4.066 6.021 1.752 -0.0381 0.3947 0.0832 +46960TIP3 H150943 4.005 5.964 1.705 2.4789 -0.7512 -1.9838 +46960TIP3 H250944 4.031 6.109 1.737 -0.2701 -0.0665 -2.6325 +46961TIP3 OH250945 9.010 5.792 19.283 0.0783 0.0940 -0.5899 +46961TIP3 H150946 9.068 5.746 19.222 -1.7644 -1.2385 -1.4123 +46961TIP3 H250947 9.027 5.885 19.266 -0.2143 -0.2339 -3.0073 +46962TIP3 OH250948 5.184 4.795 21.926 -0.5421 -0.0774 0.1280 +46962TIP3 H150949 5.199 4.791 22.021 -0.2908 -0.3253 0.0771 +46962TIP3 H250950 5.113 4.859 21.916 0.1409 0.7314 0.4025 +46963TIP3 OH250951 5.990 11.183 19.463 -0.2016 -0.3078 0.3691 +46963TIP3 H150952 5.901 11.150 19.470 -0.2184 -0.2187 0.6035 +46963TIP3 H250953 5.981 11.278 19.474 -0.2564 -0.1126 -1.1148 +46964TIP3 OH250954 10.507 3.493 0.353 -0.0696 -0.4622 -0.0843 +46964TIP3 H150955 10.515 3.506 0.447 2.4608 1.4371 -0.4732 +46964TIP3 H250956 10.510 3.398 0.341 0.7193 -0.6862 1.6502 +46965TIP3 OH250957 9.583 3.337 22.275 0.3792 -0.4418 0.7296 +46965TIP3 H150958 9.507 3.367 22.225 -0.8103 -2.1728 1.4113 +46965TIP3 H250959 9.579 3.386 22.357 0.4184 -0.0217 0.4856 +46966TIP3 OH250960 1.137 9.072 0.396 0.3742 0.9928 0.9419 +46966TIP3 H150961 1.106 9.096 0.308 -3.8462 -1.3033 1.5299 +46966TIP3 H250962 1.131 9.154 0.446 0.0108 1.7260 -0.2533 +46967TIP3 OH250963 7.278 4.774 3.390 -0.6293 0.5815 -0.8702 +46967TIP3 H150964 7.298 4.739 3.477 -0.8546 -0.9043 -1.3852 +46967TIP3 H250965 7.363 4.792 3.351 -0.5430 2.9323 0.2692 +46968TIP3 OH250966 6.103 7.280 0.271 -0.2742 0.2406 -0.0881 +46968TIP3 H150967 6.112 7.372 0.298 -2.6514 1.2666 -2.3734 +46968TIP3 H250968 6.164 7.270 0.198 0.0376 -0.0631 0.2060 +46969TIP3 OH250969 8.209 2.472 20.470 0.1638 -0.0711 -0.0541 +46969TIP3 H150970 8.139 2.452 20.532 -1.0069 0.2888 -1.2128 +46969TIP3 H250971 8.289 2.474 20.523 -0.3224 -2.7970 0.9575 +46970TIP3 OH250972 6.110 6.468 20.345 -0.1865 0.2454 0.0085 +46970TIP3 H150973 6.144 6.386 20.380 -2.3052 0.0616 1.8536 +46970TIP3 H250974 6.015 6.461 20.357 -0.3980 3.1055 0.5371 +46971TIP3 OH250975 1.819 2.314 20.168 0.1632 0.3313 0.0923 +46971TIP3 H150976 1.907 2.324 20.132 0.0581 -0.2982 -0.3562 +46971TIP3 H250977 1.822 2.233 20.218 0.2501 1.1005 1.3784 +46972TIP3 OH250978 0.204 4.555 19.966 0.1912 -0.1400 -0.3229 +46972TIP3 H150979 0.164 4.513 20.042 1.5334 -1.7710 -0.4565 +46972TIP3 H250980 0.234 4.640 19.999 -0.0817 -0.4309 0.7272 +46973TIP3 OH250981 7.893 1.759 0.371 0.0778 -0.3333 0.1821 +46973TIP3 H150982 7.819 1.712 0.409 -0.3421 -0.7248 -1.0949 +46973TIP3 H250983 7.970 1.718 0.411 -0.3509 0.5311 2.0495 +46974TIP3 OH250984 5.878 8.316 21.523 -0.5202 0.3351 0.3894 +46974TIP3 H150985 5.884 8.227 21.490 1.5355 0.3193 0.7269 +46974TIP3 H250986 5.950 8.363 21.481 -1.4213 1.7861 0.3905 +46975TIP3 OH250987 3.183 7.998 1.323 0.3143 0.1534 0.1429 +46975TIP3 H150988 3.134 8.031 1.398 0.3433 -1.0811 0.7223 +46975TIP3 H250989 3.267 8.042 1.327 0.7329 -0.7311 1.4937 +46976TIP3 OH250990 5.939 1.181 20.687 -0.2889 0.1056 -0.0015 +46976TIP3 H150991 5.904 1.147 20.605 -1.5354 1.9936 -0.3153 +46976TIP3 H250992 5.960 1.103 20.739 -2.7023 -1.1513 -0.7513 +46977TIP3 OH250993 1.152 8.280 21.784 -0.1483 0.2164 0.2958 +46977TIP3 H150994 1.130 8.293 21.692 -1.6538 0.2880 0.6388 +46977TIP3 H250995 1.151 8.368 21.821 -0.4854 0.1009 0.5661 +46978TIP3 OH250996 4.789 5.128 20.782 -0.7249 0.7366 -0.6845 +46978TIP3 H150997 4.801 5.106 20.690 -0.0835 -1.1333 -0.2147 +46978TIP3 H250998 4.877 5.151 20.812 0.5524 -4.5326 0.7417 +46979TIP3 OH250999 9.534 8.041 20.171 0.0822 0.6035 -0.6585 +46979TIP3 H151000 9.478 8.024 20.247 -0.9030 -0.1038 -1.5026 +46979TIP3 H251001 9.533 8.137 20.162 -0.2156 0.6614 -0.0863 +46980TIP3 OH251002 9.438 2.113 21.358 0.1656 -0.0652 -0.3117 +46980TIP3 H151003 9.449 2.122 21.453 -2.7905 -2.5670 0.4546 +46980TIP3 H251004 9.432 2.019 21.343 -0.8141 0.3031 -2.7904 +46981TIP3 OH251005 9.608 8.827 20.731 -0.0997 -0.1782 0.2773 +46981TIP3 H151006 9.674 8.847 20.664 0.2746 -0.5117 0.5432 +46981TIP3 H251007 9.573 8.913 20.756 -1.7579 -0.1686 -1.8484 +46982TIP3 OH251008 2.684 6.489 20.308 -0.0261 -0.1313 0.0796 +46982TIP3 H151009 2.649 6.490 20.398 1.0972 -0.5410 0.5409 +46982TIP3 H251010 2.681 6.581 20.280 0.0058 0.0629 0.6969 +46983TIP3 OH251011 1.986 8.966 22.355 -0.0953 -0.2159 -0.2516 +46983TIP3 H151012 2.041 9.006 22.287 0.7527 2.3422 1.7351 +46983TIP3 H251013 1.909 9.023 22.360 -0.8151 -1.1865 -0.0087 +46984TIP3 OH251014 7.780 11.238 3.711 0.3609 0.2187 -0.8216 +46984TIP3 H151015 7.800 11.148 3.740 0.9834 0.9266 1.1620 +46984TIP3 H251016 7.702 11.262 3.762 -2.1326 -0.3944 -4.0536 +46985TIP3 OH251017 2.747 6.220 22.327 0.0006 0.3510 0.1189 +46985TIP3 H151018 2.760 6.155 22.395 -1.3800 -0.4398 -0.3318 +46985TIP3 H251019 2.798 6.188 22.253 -1.6244 -0.9174 -0.5107 +46986TIP3 OH251020 0.378 7.089 19.836 0.2342 -0.1888 0.0970 +46986TIP3 H151021 0.467 7.078 19.869 -0.3288 -0.2554 1.7084 +46986TIP3 H251022 0.378 7.047 19.750 1.7783 -0.0694 0.0216 +46987TIP3 OH251023 1.881 0.375 20.183 -0.2878 0.1035 -0.4481 +46987TIP3 H151024 1.840 0.416 20.107 0.1088 0.1500 -0.6433 +46987TIP3 H251025 1.974 0.399 20.175 0.3526 -2.4200 -1.6621 +46988TIP3 OH251026 0.043 6.838 3.006 -0.3275 -0.4506 -0.4607 +46988TIP3 H151027 0.019 6.914 3.058 -0.7901 -0.6456 -0.3782 +46988TIP3 H251028 0.083 6.777 3.069 1.1243 0.1840 -0.7379 +46989TIP3 OH251029 10.160 10.424 1.417 0.1045 -0.5174 0.2419 +46989TIP3 H151030 10.207 10.484 1.474 0.1702 0.9729 -1.2992 +46989TIP3 H251031 10.187 10.337 1.445 1.3036 0.2125 1.4454 +46990TIP3 OH251032 5.295 9.902 2.196 0.6233 -0.0207 -0.5643 +46990TIP3 H151033 5.370 9.939 2.148 1.4432 -0.8284 0.0672 +46990TIP3 H251034 5.219 9.940 2.153 1.3903 0.8448 -1.2117 +46991TIP3 OH251035 10.008 0.571 1.274 0.1954 -0.0701 -0.1223 +46991TIP3 H151036 10.014 0.485 1.316 -0.5402 0.3897 0.9696 +46991TIP3 H251037 10.080 0.572 1.211 0.6141 -1.2349 0.3103 +46992TIP3 OH251038 9.055 3.158 21.949 -0.5596 -0.1115 0.6420 +46992TIP3 H151039 9.103 3.081 21.978 -0.6383 -0.0974 0.8138 +46992TIP3 H251040 9.118 3.230 21.957 0.2408 -0.4818 -1.6342 +46993TIP3 OH251041 1.573 6.125 20.917 0.0497 0.1532 0.1243 +46993TIP3 H151042 1.517 6.050 20.939 1.2450 -0.1896 2.3288 +46993TIP3 H251043 1.643 6.122 20.982 1.1712 2.1183 -0.8991 +46994TIP3 OH251044 10.823 2.655 19.746 -0.6392 0.4604 -0.3644 +46994TIP3 H151045 10.904 2.605 19.755 -2.2237 -1.9283 2.1280 +46994TIP3 H251046 10.852 2.740 19.712 2.8834 -0.2891 0.2910 +46995TIP3 OH251047 9.992 5.599 3.165 -0.1361 0.2398 0.0280 +46995TIP3 H151048 10.075 5.614 3.210 0.1825 -0.2907 -0.3720 +46995TIP3 H251049 10.010 5.620 3.073 -0.7385 1.1705 0.1024 +46996TIP3 OH251050 7.817 11.025 1.173 -0.1758 0.3398 0.2983 +46996TIP3 H151051 7.793 11.016 1.265 -1.0781 2.4168 0.3184 +46996TIP3 H251052 7.746 10.982 1.126 -1.6156 2.3795 0.5094 +46997TIP3 OH251053 8.909 3.071 0.712 0.0878 0.2012 0.4707 +46997TIP3 H151054 8.946 2.988 0.741 -0.6230 -0.5012 -0.5718 +46997TIP3 H251055 8.877 3.112 0.792 0.5103 -0.4855 1.0054 +46998TIP3 OH251056 7.547 8.548 0.837 -0.1428 0.4133 0.4860 +46998TIP3 H151057 7.533 8.627 0.889 0.3488 -0.9639 2.8805 +46998TIP3 H251058 7.478 8.488 0.865 0.1656 -0.3986 -0.4345 +46999TIP3 OH251059 6.524 5.069 0.085 -0.0460 0.3072 -0.2574 +46999TIP3 H151060 6.503 5.141 0.144 -1.1031 -0.6611 0.5868 +46999TIP3 H251061 6.618 5.079 0.068 0.6221 -0.1161 2.6405 +47000TIP3 OH251062 2.476 1.177 20.991 0.2089 -0.2118 0.1184 +47000TIP3 H151063 2.424 1.122 21.050 0.5998 -0.8832 -0.1528 +47000TIP3 H251064 2.411 1.220 20.935 -0.3062 1.6125 1.9530 +47001TIP3 OH251065 8.853 3.225 0.931 0.0711 -0.0246 0.4178 +47001TIP3 H151066 8.881 3.187 1.014 -1.0565 0.6482 1.1344 +47001TIP3 H251067 8.813 3.309 0.956 -3.0534 -1.1376 -0.4293 +47002TIP3 OH251068 7.257 10.165 20.793 0.2338 0.4511 -0.6624 +47002TIP3 H151069 7.299 10.080 20.782 -0.6925 0.0819 -1.4226 +47002TIP3 H251070 7.295 10.219 20.723 -0.4933 0.1337 -1.3134 +47003TIP3 OH251071 9.441 10.784 2.991 0.1247 0.5017 0.0646 +47003TIP3 H151072 9.447 10.757 2.899 -1.7581 0.7024 -0.1552 +47003TIP3 H251073 9.423 10.878 2.987 1.3002 0.7703 0.6950 +47004TIP3 OH251074 4.327 0.172 2.354 -0.4024 -0.8344 -1.0854 +47004TIP3 H151075 4.422 0.158 2.353 -0.3237 -0.3339 -2.0430 +47004TIP3 H251076 4.300 0.155 2.264 -1.5843 -3.2091 -0.3693 +47005TIP3 OH251077 3.911 1.974 1.886 0.2471 0.4241 -0.1029 +47005TIP3 H151078 3.897 2.037 1.814 0.0723 2.0923 1.3320 +47005TIP3 H251079 3.834 1.917 1.882 -1.1245 2.1430 0.3411 +47006TIP3 OH251080 10.328 3.878 2.940 0.3158 0.5474 0.1593 +47006TIP3 H151081 10.402 3.888 2.881 -0.2456 0.6969 -0.5318 +47006TIP3 H251082 10.264 3.826 2.890 0.7152 -1.2806 1.4419 +47007TIP3 OH251083 10.200 8.810 18.818 -0.4724 0.1040 0.0002 +47007TIP3 H151084 10.280 8.759 18.805 -0.3479 -0.0323 1.2387 +47007TIP3 H251085 10.193 8.862 18.738 1.6199 1.1572 0.4213 +47008TIP3 OH251086 9.240 9.517 19.212 -0.0221 -0.2980 -0.5829 +47008TIP3 H151087 9.233 9.465 19.132 -1.1187 -0.5255 -0.3618 +47008TIP3 H251088 9.303 9.585 19.191 -0.0965 -0.5117 -1.5515 +47009TIP3 OH251089 1.251 0.742 19.573 -0.3729 -0.0777 -0.7087 +47009TIP3 H151090 1.301 0.722 19.652 -0.5451 -0.9554 -0.8157 +47009TIP3 H251091 1.279 0.677 19.509 1.0362 1.6516 -1.9475 +47010TIP3 OH251092 7.152 4.694 0.556 0.4916 -0.1072 -0.2650 +47010TIP3 H151093 7.232 4.740 0.581 -0.0059 -0.2948 1.9165 +47010TIP3 H251094 7.081 4.745 0.597 -0.2141 -1.7258 0.6148 +47011TIP3 OH251095 7.480 8.332 0.303 -0.0110 0.2681 0.1959 +47011TIP3 H151096 7.439 8.276 0.369 1.0066 0.9257 1.4204 +47011TIP3 H251097 7.572 8.338 0.329 0.3693 0.7482 -1.1489 +47012TIP3 OH251098 1.345 9.924 21.357 -0.2436 -0.5106 -0.3375 +47012TIP3 H151099 1.301 9.997 21.314 1.0499 -0.3994 -1.5407 +47012TIP3 H251100 1.330 9.850 21.299 -1.0685 -1.0918 0.5960 +47013TIP3 OH251101 6.364 4.583 3.471 0.0158 0.7328 0.1892 +47013TIP3 H151102 6.419 4.505 3.466 -1.7021 -0.7302 2.3137 +47013TIP3 H251103 6.421 4.654 3.441 2.0071 -1.1352 -0.7278 +47014TIP3 OH251104 3.187 4.891 1.602 0.4272 -0.3339 0.1687 +47014TIP3 H151105 3.101 4.852 1.618 0.4655 -0.7163 -0.5050 +47014TIP3 H251106 3.243 4.817 1.579 0.4833 0.1045 -1.1917 +47015TIP3 OH251107 8.859 10.284 21.975 -0.8078 0.1028 -0.1950 +47015TIP3 H151108 8.940 10.293 21.924 -0.1260 -1.6680 0.5098 +47015TIP3 H251109 8.875 10.334 22.055 -0.6729 0.2965 -0.3415 +47016TIP3 OH251110 2.724 1.388 21.288 -0.1153 0.5939 -0.0604 +47016TIP3 H151111 2.632 1.407 21.273 -0.3970 -0.8432 -0.2283 +47016TIP3 H251112 2.761 1.376 21.201 0.2375 1.1508 0.0049 +47017TIP3 OH251113 10.200 10.036 2.694 0.1126 0.6182 -0.6316 +47017TIP3 H151114 10.195 9.951 2.649 2.1922 0.0503 0.1104 +47017TIP3 H251115 10.263 10.022 2.764 -0.1840 2.5600 0.0688 +47018TIP3 OH251116 5.224 0.675 19.500 0.0458 0.1801 -0.4481 +47018TIP3 H151117 5.315 0.705 19.490 0.0103 0.6565 0.5622 +47018TIP3 H251118 5.231 0.580 19.499 0.4770 0.2067 -0.9898 +47019TIP3 OH251119 3.716 2.850 1.164 -0.0738 0.1299 0.4507 +47019TIP3 H151120 3.752 2.775 1.212 0.2090 1.0337 1.6831 +47019TIP3 H251121 3.753 2.927 1.208 -2.3389 1.0746 0.8046 +47020TIP3 OH251122 7.793 9.992 22.293 -0.4249 -0.0129 -0.0640 +47020TIP3 H151123 7.864 9.959 22.239 -0.0250 0.6632 0.0356 +47020TIP3 H251124 7.818 9.971 22.382 -0.3976 0.1437 -0.0360 +47021TIP3 OH251125 0.784 0.261 20.766 0.3755 0.0352 0.0373 +47021TIP3 H151126 0.756 0.321 20.698 2.0674 0.2444 -0.5166 +47021TIP3 H251127 0.809 0.317 20.840 0.6687 -0.0530 0.0093 +47022TIP3 OH251128 6.492 11.518 2.424 0.6325 -0.3998 0.3745 +47022TIP3 H151129 6.485 11.490 2.332 -0.8746 -0.9517 0.6188 +47022TIP3 H251130 6.404 11.550 2.446 1.0607 0.0357 1.5352 +47023TIP3 OH251131 4.052 9.832 22.430 0.6027 0.6106 0.1105 +47023TIP3 H151132 4.025 9.914 22.470 2.3127 1.0117 0.5128 +47023TIP3 H251133 4.053 9.769 22.502 -0.8753 0.1564 -0.2273 +47024TIP3 OH251134 10.342 0.456 18.724 -0.7522 -0.3576 0.0928 +47024TIP3 H151135 10.314 0.364 18.723 -1.1414 -0.2369 0.0846 +47024TIP3 H251136 10.284 0.500 18.662 -0.9397 0.0094 0.5284 +47025TIP3 OH251137 0.255 1.548 22.376 -0.0643 0.2846 -0.3280 +47025TIP3 H151138 0.167 1.512 22.390 -0.1016 0.9481 1.3428 +47025TIP3 H251139 0.267 1.545 22.281 -1.0439 -1.7819 -0.4479 +47026TIP3 OH251140 10.498 8.001 1.383 0.5350 -0.1294 -0.0108 +47026TIP3 H151141 10.495 8.092 1.351 0.6841 -0.0659 0.1540 +47026TIP3 H251142 10.557 8.005 1.458 1.1563 -0.5054 -0.4724 +47027TIP3 OH251143 4.517 5.045 19.585 -0.0824 -0.3267 0.4965 +47027TIP3 H151144 4.523 4.949 19.592 -3.2949 -0.5668 1.9418 +47027TIP3 H251145 4.530 5.062 19.492 -0.0119 -2.2380 0.0995 +47028TIP3 OH251146 7.531 5.275 0.787 -0.0892 -0.2378 0.0525 +47028TIP3 H151147 7.443 5.297 0.816 -0.9459 -1.0308 -1.7260 +47028TIP3 H251148 7.527 5.181 0.768 0.9320 -0.1481 -0.7133 +47029TIP3 OH251149 3.784 1.595 2.127 -0.3287 -0.3922 -0.2124 +47029TIP3 H151150 3.700 1.633 2.102 -1.0846 -1.6621 0.3030 +47029TIP3 H251151 3.848 1.638 2.070 -1.5434 -0.5978 -1.7997 +47030TIP3 OH251152 7.627 4.999 4.185 0.0769 0.6185 0.5178 +47030TIP3 H151153 7.633 4.923 4.127 -0.6304 1.7776 -1.1519 +47030TIP3 H251154 7.544 4.987 4.231 -0.3336 0.6439 -0.1901 +47031TIP3 OH251155 7.855 6.658 1.969 0.0461 0.2689 0.3728 +47031TIP3 H151156 7.836 6.749 1.988 0.4896 0.4307 0.0733 +47031TIP3 H251157 7.800 6.637 1.893 -2.5906 -0.7130 2.4009 +47032TIP3 OH251158 1.970 2.898 2.111 -0.1060 -0.3329 -0.7975 +47032TIP3 H151159 1.993 2.880 2.020 0.8486 1.6307 -1.0067 +47032TIP3 H251160 1.888 2.948 2.105 -1.6380 -2.6069 -0.3493 +47033TIP3 OH251161 1.059 6.318 20.248 0.2725 0.1286 0.0735 +47033TIP3 H151162 1.058 6.371 20.327 -0.0804 0.2930 -0.0400 +47033TIP3 H251163 1.112 6.368 20.186 -0.5692 0.6587 -0.2394 +47034TIP3 OH251164 0.707 3.315 3.835 0.2396 0.4452 0.2861 +47034TIP3 H151165 0.658 3.366 3.770 -1.0574 0.1931 1.0489 +47034TIP3 H251166 0.797 3.314 3.801 -0.4800 -0.0569 -1.7432 +47035TIP3 OH251167 3.939 8.052 3.323 0.3351 0.1623 -0.3186 +47035TIP3 H151168 3.926 7.961 3.349 -0.0765 -0.2026 -1.7170 +47035TIP3 H251169 4.033 8.059 3.306 0.8057 0.6860 2.1356 +47036TIP3 OH251170 2.447 2.596 1.925 0.2286 -0.0916 0.2303 +47036TIP3 H151171 2.487 2.512 1.904 -0.3005 -0.2949 0.0264 +47036TIP3 H251172 2.482 2.657 1.860 1.4507 0.0930 1.0370 +47037TIP3 OH251173 7.971 9.781 19.149 -0.2270 -0.2984 -0.0675 +47037TIP3 H151174 7.894 9.810 19.100 0.8254 1.2801 -0.8907 +47037TIP3 H251175 7.948 9.794 19.241 -0.8260 0.4503 -0.3155 +47038TIP3 OH251176 1.456 11.409 1.433 -0.3890 0.5398 -0.0684 +47038TIP3 H151177 1.457 11.390 1.339 1.2814 -0.1056 0.0461 +47038TIP3 H251178 1.513 11.485 1.442 2.3944 -1.5038 0.7657 +47039TIP3 OH251179 8.145 8.745 0.397 -0.2786 -0.4030 -0.0602 +47039TIP3 H151180 8.140 8.830 0.353 0.4201 -0.5947 -0.5287 +47039TIP3 H251181 8.059 8.705 0.381 -1.3023 0.9517 1.7398 +47040TIP3 OH251182 2.663 4.670 19.810 0.0834 0.1839 -0.0765 +47040TIP3 H151183 2.665 4.714 19.725 -1.9412 -0.6193 -0.5976 +47040TIP3 H251184 2.601 4.721 19.862 -2.7503 -2.1334 -0.8635 +47041TIP3 OH251185 7.277 7.713 20.228 -0.3599 -0.2408 -0.2883 +47041TIP3 H151186 7.328 7.760 20.293 0.5238 -2.0938 0.4245 +47041TIP3 H251187 7.331 7.637 20.206 -3.0990 -2.7899 1.1343 +47042TIP3 OH251188 10.869 1.041 3.570 -0.7110 -0.0351 0.2631 +47042TIP3 H151189 10.827 1.124 3.552 -0.8177 -0.5749 -2.3616 +47042TIP3 H251190 10.848 1.022 3.661 -1.8393 2.1177 0.5017 +47043TIP3 OH251191 7.154 7.509 2.302 0.1116 -0.3811 0.1040 +47043TIP3 H151192 7.166 7.439 2.366 -0.5572 0.2721 0.9795 +47043TIP3 H251193 7.221 7.574 2.326 0.0784 -0.2856 -0.0636 +47044TIP3 OH251194 6.933 5.442 19.232 0.1919 -0.0689 0.5289 +47044TIP3 H151195 6.856 5.402 19.272 -1.0903 1.4388 -0.3409 +47044TIP3 H251196 6.918 5.436 19.138 1.3259 -0.0715 0.3263 +47045TIP3 OH251197 4.219 4.038 22.058 0.1028 0.6501 0.1079 +47045TIP3 H151198 4.284 4.028 22.127 -1.2256 -1.6379 1.1385 +47045TIP3 H251199 4.269 4.027 21.976 1.4581 1.9885 0.7190 +47046TIP3 OH251200 9.499 6.641 19.925 0.2814 -0.0915 1.0290 +47046TIP3 H151201 9.451 6.724 19.917 1.0498 0.3037 0.4573 +47046TIP3 H251202 9.557 6.639 19.849 0.5624 -0.9713 1.2559 +47047TIP3 OH251203 4.312 9.347 1.317 -0.0831 -0.2777 0.3560 +47047TIP3 H151204 4.262 9.380 1.392 1.3202 0.5530 0.9643 +47047TIP3 H251205 4.291 9.408 1.246 -0.1428 -0.0845 0.5358 +47048TIP3 OH251206 9.158 9.831 1.375 -0.0517 0.1035 0.0768 +47048TIP3 H151207 9.115 9.759 1.329 1.8583 -1.4363 0.5862 +47048TIP3 H251208 9.150 9.906 1.316 -2.3076 -0.4119 -0.3496 +47049TIP3 OH251209 5.310 7.422 3.645 0.3537 -0.4932 -0.4401 +47049TIP3 H151210 5.354 7.374 3.716 -0.3641 -2.0506 -0.9961 +47049TIP3 H251211 5.381 7.469 3.601 1.1349 -1.2211 0.0052 +47050TIP3 OH251212 10.447 3.906 0.908 -0.1910 -0.4236 0.3047 +47050TIP3 H151213 10.500 3.827 0.897 0.5453 -0.0385 0.9623 +47050TIP3 H251214 10.401 3.916 0.825 0.5999 -0.8973 -0.2066 +47051TIP3 OH251215 2.694 0.155 20.092 -0.2270 -0.1573 0.1524 +47051TIP3 H151216 2.602 0.159 20.066 -0.2319 -0.3557 0.1343 +47051TIP3 H251217 2.698 0.202 20.176 -0.1686 0.6971 -0.3167 +47052TIP3 OH251218 10.091 10.562 2.979 0.2969 -0.1391 0.6363 +47052TIP3 H151219 10.091 10.652 2.948 0.1533 -0.3345 0.0569 +47052TIP3 H251220 10.175 10.527 2.951 -0.3254 -0.6799 -0.6377 +47053TIP3 OH251221 9.122 4.658 21.367 0.3755 -0.2503 0.2220 +47053TIP3 H151222 9.210 4.684 21.397 1.0862 -1.8062 -0.4075 +47053TIP3 H251223 9.069 4.738 21.377 2.1394 1.0883 -0.4946 +47054TIP3 OH251224 1.545 4.245 3.070 -0.0169 -0.1439 0.2190 +47054TIP3 H151225 1.560 4.152 3.083 0.9801 0.2421 2.1014 +47054TIP3 H251226 1.451 4.257 3.082 -0.4429 -1.1193 -1.7632 +47055TIP3 OH251227 9.881 3.724 19.082 -0.8083 0.0289 -0.6586 +47055TIP3 H151228 9.843 3.649 19.035 -0.5259 -1.2824 1.0932 +47055TIP3 H251229 9.971 3.730 19.049 0.1682 -2.3763 1.1987 +47056TIP3 OH251230 4.465 0.321 21.836 0.0007 0.5486 -0.1581 +47056TIP3 H151231 4.515 0.329 21.917 -0.9319 -1.4521 0.6957 +47056TIP3 H251232 4.515 0.261 21.782 0.2289 1.2730 -0.7730 +47057TIP3 OH251233 5.153 3.471 19.777 0.2083 0.2963 0.0449 +47057TIP3 H151234 5.068 3.489 19.819 -0.6153 -1.6627 -0.6470 +47057TIP3 H251235 5.218 3.508 19.837 -1.1216 2.6685 0.1545 +47058TIP3 OH251236 2.150 2.275 0.356 -0.1147 -0.1955 -0.3222 +47058TIP3 H151237 2.118 2.234 0.276 -1.8201 1.0361 -0.3282 +47058TIP3 H251238 2.243 2.291 0.339 -0.2380 -0.7816 -1.6884 +47059TIP3 OH251239 5.325 0.176 20.241 0.1887 -0.2896 0.5170 +47059TIP3 H151240 5.410 0.198 20.203 0.3170 -0.5933 0.6192 +47059TIP3 H251241 5.342 0.172 20.336 -0.2883 1.1688 0.6845 +47060TIP3 OH251242 7.271 5.574 2.805 -0.4638 0.2063 -0.0612 +47060TIP3 H151243 7.358 5.537 2.787 -1.4503 -2.8618 0.9131 +47060TIP3 H251244 7.288 5.665 2.828 2.4217 -0.1304 -0.5126 +47061TIP3 OH251245 5.661 10.333 2.007 -0.2387 -0.1900 0.0659 +47061TIP3 H151246 5.659 10.410 2.064 1.7847 0.5680 -0.7923 +47061TIP3 H251247 5.692 10.262 2.063 2.2495 0.6589 -0.0859 +47062TIP3 OH251248 7.981 3.209 3.457 -0.0221 -0.0739 0.1203 +47062TIP3 H151249 7.978 3.135 3.518 0.2319 0.7213 1.1184 +47062TIP3 H251250 7.901 3.259 3.476 -1.0123 -0.8867 -1.6239 +47063TIP3 OH251251 1.089 3.305 19.329 -0.2536 0.0862 -0.3955 +47063TIP3 H151252 1.024 3.288 19.397 -0.2193 -0.9365 -0.5887 +47063TIP3 H251253 1.155 3.236 19.341 0.0701 0.2671 -1.0624 +47064TIP3 OH251254 4.909 0.524 1.724 -0.6852 0.0351 -0.0774 +47064TIP3 H151255 4.906 0.620 1.730 1.6653 0.1854 -0.5414 +47064TIP3 H251256 4.862 0.504 1.643 -0.3163 0.8848 -0.5153 +47065TIP3 OH251257 11.563 5.326 21.076 0.1149 0.2389 -0.4761 +47065TIP3 H151258 11.470 5.301 21.078 -0.5325 2.2857 -2.3844 +47065TIP3 H251259 11.563 5.420 21.064 2.4961 0.8636 2.8842 +47066TIP3 OH251260 1.879 6.531 1.380 0.1234 -0.3525 -0.4642 +47066TIP3 H151261 1.966 6.518 1.420 0.1881 -1.7329 -1.0030 +47066TIP3 H251262 1.896 6.532 1.286 -0.3828 -0.0093 -0.5557 +47067TIP3 OH251263 8.316 7.932 3.982 0.2612 -0.4288 -0.2839 +47067TIP3 H151264 8.403 7.943 4.020 0.0341 1.1207 -0.1566 +47067TIP3 H251265 8.330 7.933 3.888 0.1507 2.5417 -0.3391 +47068TIP3 OH251266 9.974 11.141 21.459 0.0765 0.0476 0.2602 +47068TIP3 H151267 9.928 11.211 21.414 -1.7354 -1.3048 -0.1020 +47068TIP3 H251268 10.060 11.137 21.416 -1.6003 -1.3036 -3.3290 +47069TIP3 OH251269 6.854 3.019 1.910 0.0961 -0.2140 0.0257 +47069TIP3 H151270 6.765 3.032 1.876 0.4208 -0.4676 -0.9373 +47069TIP3 H251271 6.868 3.093 1.969 -0.8106 -0.2518 0.3026 +47070TIP3 OH251272 3.115 1.407 2.890 -0.4923 0.3492 0.4268 +47070TIP3 H151273 3.029 1.443 2.867 -0.9630 -0.6529 0.5776 +47070TIP3 H251274 3.163 1.405 2.808 -0.9415 0.0566 0.1668 +47071TIP3 OH251275 7.312 7.354 20.324 -0.5148 0.5788 0.9022 +47071TIP3 H151276 7.376 7.321 20.261 0.4309 1.0739 1.5558 +47071TIP3 H251277 7.262 7.419 20.276 -1.3670 -0.6814 0.0357 +47072TIP3 OH251278 1.687 1.685 22.414 0.0931 0.0954 0.1270 +47072TIP3 H151279 1.688 1.770 22.458 0.9534 0.2752 -0.2259 +47072TIP3 H251280 1.610 1.641 22.450 -1.6422 1.8161 -1.2475 +47073TIP3 OH251281 0.449 10.051 0.752 -0.2025 0.0770 -1.2788 +47073TIP3 H151282 0.536 10.028 0.783 -0.4892 -0.6302 -0.9644 +47073TIP3 H251283 0.414 10.110 0.819 0.0403 0.3862 -1.4204 +47074TIP3 OH251284 10.336 5.499 19.148 -0.4679 -0.5793 -0.3251 +47074TIP3 H151285 10.370 5.582 19.180 -1.8829 -0.0596 -0.1068 +47074TIP3 H251286 10.391 5.477 19.073 0.3681 0.1846 0.0546 +47075TIP3 OH251287 4.192 1.342 18.515 0.5201 -0.3521 0.3566 +47075TIP3 H151288 4.124 1.325 18.450 0.9881 -0.0643 -0.2084 +47075TIP3 H251289 4.149 1.325 18.599 -0.0254 -0.9349 -0.0324 +47076TIP3 OH251290 1.082 1.078 21.314 -0.2831 0.0967 0.4514 +47076TIP3 H151291 1.093 1.164 21.272 0.8746 0.4936 1.5023 +47076TIP3 H251292 1.139 1.020 21.263 -0.3912 0.1473 0.2712 +47077TIP3 OH251293 0.625 11.407 2.157 -0.0898 -0.3566 -0.3069 +47077TIP3 H151294 0.552 11.404 2.219 0.4207 2.4025 0.5424 +47077TIP3 H251295 0.589 11.366 2.078 -2.4415 0.5133 0.2063 +47078TIP3 OH251296 1.498 8.892 21.307 -0.3158 0.4842 0.6097 +47078TIP3 H151297 1.410 8.906 21.341 0.3656 0.5642 2.4214 +47078TIP3 H251298 1.494 8.808 21.262 -0.6721 -0.9595 3.1501 +47079TIP3 OH251299 8.102 1.125 19.645 0.1319 0.3394 -1.0669 +47079TIP3 H151300 8.128 1.134 19.736 1.9510 0.3162 -1.5559 +47079TIP3 H251301 8.100 1.030 19.630 1.3389 0.3638 -1.4445 +47080TIP3 OH251302 8.241 1.274 1.248 0.2688 -0.1492 0.0889 +47080TIP3 H151303 8.286 1.282 1.164 0.7185 -0.9274 0.2471 +47080TIP3 H251304 8.272 1.190 1.284 0.3477 0.3334 1.1835 +47081TIP3 OH251305 5.359 6.926 19.480 0.1375 -0.0096 0.2532 +47081TIP3 H151306 5.411 6.878 19.544 0.3249 -0.1821 -0.0234 +47081TIP3 H251307 5.288 6.866 19.457 -1.0036 0.7504 1.6568 +47082TIP3 OH251308 6.031 10.517 22.433 0.0497 0.0008 0.0876 +47082TIP3 H151309 6.017 10.423 22.419 -0.4569 0.2893 -1.5793 +47082TIP3 H251310 6.126 10.526 22.441 0.0041 -0.8960 2.5911 +47083TIP3 OH251311 5.992 4.442 22.225 0.0482 -0.1197 0.2218 +47083TIP3 H151312 5.939 4.421 22.302 0.0819 -2.0207 -0.2064 +47083TIP3 H251313 6.046 4.516 22.252 -0.4552 -0.2849 1.7807 +47084TIP3 OH251314 7.315 3.396 19.529 0.1048 0.0716 -0.2684 +47084TIP3 H151315 7.256 3.470 19.541 -0.8449 -0.5470 -0.9419 +47084TIP3 H251316 7.281 3.328 19.586 1.4805 0.4055 1.0050 +47085TIP3 OH251317 6.736 9.288 2.548 -0.3067 -0.2441 -0.2984 +47085TIP3 H151318 6.711 9.248 2.632 2.6444 -1.3930 0.1861 +47085TIP3 H251319 6.665 9.266 2.488 -0.9081 -2.3912 1.0947 +47086TIP3 OH251320 3.835 5.949 2.791 0.3609 0.1268 -0.0630 +47086TIP3 H151321 3.833 6.045 2.792 0.4280 0.2147 -2.2419 +47086TIP3 H251322 3.761 5.923 2.846 0.5649 1.4078 0.8700 +47087TIP3 OH251323 0.248 4.864 0.650 -0.4580 0.1864 0.0140 +47087TIP3 H151324 0.288 4.777 0.652 0.1777 0.4771 0.3577 +47087TIP3 H251325 0.288 4.911 0.723 2.1737 2.0562 -2.3963 +47088TIP3 OH251326 9.896 9.161 3.084 0.1738 -0.1895 0.7331 +47088TIP3 H151327 9.852 9.077 3.093 0.9650 -1.0231 -1.9537 +47088TIP3 H251328 9.983 9.147 3.122 0.6466 -0.9795 -0.5473 +47089TIP3 OH251329 1.310 2.277 20.423 0.1351 -0.0817 0.4925 +47089TIP3 H151330 1.264 2.354 20.391 -1.0908 -1.7411 -2.0462 +47089TIP3 H251331 1.270 2.258 20.508 -0.3026 1.3750 0.6379 +47090TIP3 OH251332 1.834 1.199 1.365 0.0675 0.7274 0.5259 +47090TIP3 H151333 1.899 1.239 1.423 0.0536 -0.0319 1.0729 +47090TIP3 H251334 1.878 1.194 1.280 1.2887 -1.1195 1.2173 +47091TIP3 OH251335 10.555 11.216 19.498 0.0232 0.3586 -0.5418 +47091TIP3 H151336 10.522 11.190 19.584 -0.4916 -0.5529 -0.9968 +47091TIP3 H251337 10.648 11.195 19.501 0.3624 1.8379 0.3330 +47092TIP3 OH251338 9.062 5.773 0.088 -0.0750 -0.1435 -0.1120 +47092TIP3 H151339 8.969 5.777 0.107 -0.1186 0.4961 -0.4050 +47092TIP3 H251340 9.066 5.762 -0.007 0.1383 -2.5436 0.1253 +47093TIP3 OH251341 0.727 5.242 19.481 -0.1542 0.2268 -0.2063 +47093TIP3 H151342 0.742 5.147 19.484 0.2035 0.2988 2.0182 +47093TIP3 H251343 0.635 5.251 19.459 -0.1508 -0.6109 -0.6347 +47094TIP3 OH251344 9.177 3.468 3.408 0.6294 0.2923 -0.4497 +47094TIP3 H151345 9.116 3.501 3.341 1.4047 0.7915 -0.9231 +47094TIP3 H251346 9.262 3.466 3.364 0.9574 -0.4147 0.2035 +47095TIP3 OH251347 5.952 4.404 18.707 -0.3313 0.1844 0.2671 +47095TIP3 H151348 5.976 4.319 18.744 -2.0359 -0.1141 0.7621 +47095TIP3 H251349 5.960 4.465 18.781 1.2467 0.5574 -0.1733 +47096TIP3 OH251350 5.192 6.824 0.795 0.2258 -0.3125 0.2041 +47096TIP3 H151351 5.284 6.841 0.776 0.5438 0.7710 2.3809 +47096TIP3 H251352 5.151 6.911 0.796 -0.4816 -0.6384 0.7158 +47097TIP3 OH251353 3.366 7.033 22.017 -0.5490 0.2104 -0.0898 +47097TIP3 H151354 3.421 6.955 22.025 1.5725 1.7835 2.5687 +47097TIP3 H251355 3.283 7.009 22.058 0.3235 -0.5269 1.3513 +47098TIP3 OH251356 3.531 1.134 2.625 -0.2621 -0.2435 -0.1033 +47098TIP3 H151357 3.567 1.214 2.588 0.5303 0.0032 1.1580 +47098TIP3 H251358 3.607 1.080 2.646 -0.7787 -1.2918 -0.8241 +47099TIP3 OH251359 8.280 2.527 0.369 0.2629 -0.2387 -0.0917 +47099TIP3 H151360 8.269 2.434 0.390 0.2201 0.0479 1.1755 +47099TIP3 H251361 8.353 2.556 0.424 -0.2689 0.6834 0.1449 +47100TIP3 OH251362 6.653 7.189 1.240 -0.0428 -0.8481 0.0905 +47100TIP3 H151363 6.643 7.233 1.155 -0.5233 -2.3119 -0.6531 +47100TIP3 H251364 6.577 7.131 1.246 -1.3518 0.9417 2.6682 +47101TIP3 OH251365 0.621 3.478 3.601 -0.0091 -0.2790 0.0891 +47101TIP3 H151366 0.646 3.537 3.530 -0.6226 -0.2890 -0.1440 +47101TIP3 H251367 0.526 3.491 3.611 -0.5646 -2.6734 -1.3356 +47102TIP3 OH251368 8.729 3.558 22.167 0.2597 -0.1345 -0.5923 +47102TIP3 H151369 8.782 3.603 22.102 -1.8809 1.5572 -1.2775 +47102TIP3 H251370 8.645 3.542 22.123 -1.5611 1.7725 1.9127 +47103TIP3 OH251371 0.466 5.617 3.249 -0.1205 -0.3353 -0.2704 +47103TIP3 H151372 0.491 5.625 3.157 1.4554 0.9283 0.2221 +47103TIP3 H251373 0.388 5.561 3.248 -0.0550 -0.4640 -2.3442 +47104TIP3 OH251374 7.288 10.375 21.706 -0.4130 -0.0878 -0.6625 +47104TIP3 H151375 7.241 10.352 21.786 0.9322 -1.1078 -0.1204 +47104TIP3 H251376 7.307 10.291 21.665 0.8188 0.2943 -0.9124 +47105TIP3 OH251377 8.511 9.212 0.898 0.1254 0.4327 -0.0589 +47105TIP3 H151378 8.593 9.202 0.851 -0.6827 1.5196 -1.8137 +47105TIP3 H251379 8.445 9.177 0.838 -0.5993 -2.0094 1.9921 +47106TIP3 OH251380 4.466 7.428 1.046 0.3181 0.4183 -0.2453 +47106TIP3 H151381 4.450 7.336 1.067 -0.1444 0.3647 -0.8114 +47106TIP3 H251382 4.469 7.431 0.951 2.0391 0.7263 -0.1994 +47107TIP3 OH251383 0.910 9.761 2.217 0.5858 0.5148 -0.4522 +47107TIP3 H151384 0.960 9.699 2.165 -0.2510 -0.5716 0.0105 +47107TIP3 H251385 0.925 9.846 2.174 2.7391 0.2340 -0.3567 +47108TIP3 OH251386 8.659 11.500 1.450 0.6182 0.0911 0.1394 +47108TIP3 H151387 8.589 11.470 1.509 -0.7708 3.2222 0.3187 +47108TIP3 H251388 8.632 11.468 1.364 -0.2402 -0.0619 0.4472 +47109TIP3 OH251389 0.833 4.415 2.597 0.1593 0.2708 0.1841 +47109TIP3 H151390 0.903 4.459 2.550 0.0760 1.0210 0.7534 +47109TIP3 H251391 0.870 4.393 2.682 -0.8056 2.3113 1.2006 +47110TIP3 OH251392 3.615 8.358 3.808 0.0136 -0.6644 -0.1348 +47110TIP3 H151393 3.557 8.296 3.853 -0.2714 0.0544 0.5192 +47110TIP3 H251394 3.618 8.433 3.866 1.0407 -0.4030 -0.5152 +47111TIP3 OH251395 8.513 2.889 20.960 -0.1150 -0.4860 0.5572 +47111TIP3 H151396 8.454 2.945 21.011 0.2908 0.3055 0.1777 +47111TIP3 H251397 8.546 2.825 21.023 -0.7236 -0.4153 0.9604 +47112TIP3 OH251398 7.568 5.813 3.002 0.4151 0.0723 0.0949 +47112TIP3 H151399 7.654 5.780 2.977 0.6242 -0.3465 1.3024 +47112TIP3 H251400 7.585 5.874 3.073 -0.3062 -0.3661 0.6600 +47113TIP3 OH251401 5.519 8.103 21.380 -0.2092 0.3251 -0.2370 +47113TIP3 H151402 5.552 8.040 21.444 -0.8318 0.5274 0.3008 +47113TIP3 H251403 5.435 8.067 21.352 -1.0601 1.3968 0.8324 +47114TIP3 OH251404 9.894 6.084 2.136 0.1868 0.1819 0.4123 +47114TIP3 H151405 9.953 6.044 2.072 -1.0398 -1.3137 0.1529 +47114TIP3 H251406 9.817 6.109 2.086 -0.4613 -0.2666 1.1592 +47115TIP3 OH251407 9.212 5.022 1.471 0.4504 -0.1231 0.6310 +47115TIP3 H151408 9.245 4.991 1.387 -1.0960 -2.6787 0.8603 +47115TIP3 H251409 9.197 5.116 1.457 -0.7899 -0.6398 -2.3488 +47116TIP3 OH251410 3.996 10.832 19.809 -0.0546 -0.2603 0.7386 +47116TIP3 H151411 4.091 10.820 19.807 -0.0718 -0.4678 -1.5725 +47116TIP3 H251412 3.978 10.893 19.738 -1.6865 -0.4975 0.9112 +47117TIP3 OH251413 0.400 2.341 20.074 -0.0035 0.6180 0.2065 +47117TIP3 H151414 0.305 2.345 20.062 0.1202 0.0241 -1.1141 +47117TIP3 H251415 0.412 2.347 20.169 -1.5240 -2.0706 0.6564 +47118TIP3 OH251416 6.858 9.566 18.995 0.1056 0.1924 0.2054 +47118TIP3 H151417 6.891 9.600 18.912 -1.1520 0.0018 -0.4024 +47118TIP3 H251418 6.779 9.617 19.012 0.5651 0.5135 1.5104 +47119TIP3 OH251419 10.066 2.482 19.813 -0.3006 0.0532 -0.4511 +47119TIP3 H151420 9.999 2.460 19.877 -0.0425 -1.5793 -0.6734 +47119TIP3 H251421 10.021 2.535 19.748 -1.0172 0.1771 0.1310 +47120TIP3 OH251422 11.065 6.361 21.676 0.3588 0.2728 0.3450 +47120TIP3 H151423 11.012 6.379 21.599 0.9664 1.2054 0.1264 +47120TIP3 H251424 11.006 6.376 21.750 0.3223 1.3534 0.1082 +47121TIP3 OH251425 4.515 9.792 21.328 -0.5083 -0.6843 0.1355 +47121TIP3 H151426 4.459 9.788 21.406 -2.6970 1.0051 -1.2292 +47121TIP3 H251427 4.461 9.754 21.258 -0.5160 2.0168 -1.4727 +47122TIP3 OH251428 5.963 4.975 19.250 0.3857 -0.4966 0.2687 +47122TIP3 H151429 5.935 5.018 19.332 0.1607 -1.1728 0.5492 +47122TIP3 H251430 6.057 4.990 19.247 0.3685 -0.3069 0.5580 +47123TIP3 OH251431 0.864 0.128 0.666 0.4160 -0.0948 0.4162 +47123TIP3 H151432 0.946 0.079 0.672 0.4177 -0.1255 0.1725 +47123TIP3 H251433 0.804 0.067 0.622 -0.3990 -0.9319 2.5636 +47124TIP3 OH251434 1.878 4.433 19.101 -0.1529 0.4762 0.8037 +47124TIP3 H151435 1.856 4.498 19.167 1.2999 1.3236 0.5025 +47124TIP3 H251436 1.840 4.351 19.133 -1.7911 1.4079 1.3159 +47125TIP3 OH251437 9.772 8.470 1.283 -0.1120 0.5754 0.1742 +47125TIP3 H151438 9.856 8.429 1.307 -0.8149 -1.4524 -0.5716 +47125TIP3 H251439 9.728 8.485 1.366 0.8596 1.3931 0.5597 +47126TIP3 OH251440 2.915 9.521 1.486 0.8123 -0.1608 0.7450 +47126TIP3 H151441 2.884 9.594 1.433 -0.6552 -1.1706 0.1646 +47126TIP3 H251442 3.003 9.504 1.453 1.1633 1.2739 0.8462 +47127TIP3 OH251443 1.760 9.967 1.756 0.0228 -0.1854 -0.2407 +47127TIP3 H151444 1.779 9.885 1.709 -0.9325 -0.4402 -0.2023 +47127TIP3 H251445 1.768 9.943 1.848 0.8928 0.0633 -0.2435 +47128TIP3 OH251446 10.810 4.579 20.870 0.2645 0.0868 -0.3174 +47128TIP3 H151447 10.847 4.498 20.905 0.8508 0.6337 0.3906 +47128TIP3 H251448 10.760 4.553 20.794 -0.0162 -1.0049 0.2306 +47129TIP3 OH251449 5.340 2.285 2.990 0.2940 0.4030 0.1076 +47129TIP3 H151450 5.361 2.192 2.990 -0.5259 0.1413 2.6223 +47129TIP3 H251451 5.415 2.327 2.948 1.6205 -1.2326 0.7159 +47130TIP3 OH251452 6.642 10.390 0.628 0.4164 -0.5045 -0.5190 +47130TIP3 H151453 6.709 10.343 0.578 1.9835 -1.4125 2.1961 +47130TIP3 H251454 6.560 10.345 0.607 1.0657 -1.0915 -1.9022 +47131TIP3 OH251455 0.419 9.435 20.549 0.3609 0.2651 -0.4101 +47131TIP3 H151456 0.491 9.491 20.519 0.7882 -0.6994 -1.2612 +47131TIP3 H251457 0.359 9.432 20.474 -0.6064 1.0905 0.3002 +47132TIP3 OH251458 8.116 10.549 4.148 0.5397 -0.4252 0.3175 +47132TIP3 H151459 8.151 10.497 4.075 0.1237 0.1075 -0.2727 +47132TIP3 H251460 8.123 10.640 4.118 1.4163 -0.1159 1.4050 +47133TIP3 OH251461 1.969 2.582 21.609 -0.3018 0.0053 -0.7672 +47133TIP3 H151462 2.059 2.551 21.598 -0.6069 -0.3843 -2.5578 +47133TIP3 H251463 1.926 2.513 21.659 0.0750 -0.4643 -1.0815 +47134TIP3 OH251464 4.900 1.953 1.978 0.4995 -0.3225 -0.1848 +47134TIP3 H151465 4.945 2.032 1.947 -0.6004 0.7895 0.8946 +47134TIP3 H251466 4.966 1.885 1.976 1.1309 0.2629 -2.4890 +47135TIP3 OH251467 6.672 9.563 22.288 -0.1476 0.1398 -0.6714 +47135TIP3 H151468 6.693 9.592 22.377 -0.4180 -0.6459 -0.3442 +47135TIP3 H251469 6.638 9.642 22.245 -0.8017 0.3380 0.1758 +47136TIP3 OH251470 5.967 0.291 2.751 0.2591 -0.1317 -0.0602 +47136TIP3 H151471 5.896 0.230 2.770 0.7489 -0.4852 0.6962 +47136TIP3 H251472 5.927 0.359 2.698 -0.2532 -1.2000 -1.0909 +47137TIP3 OH251473 1.945 3.390 2.026 -0.9860 0.2155 0.6327 +47137TIP3 H151474 1.856 3.425 2.025 0.2192 3.6005 0.2257 +47137TIP3 H251475 1.984 3.425 2.107 0.0178 -1.1496 0.7739 +47138TIP3 OH251476 8.720 2.427 22.500 0.3649 0.1624 -0.5734 +47138TIP3 H151477 8.644 2.370 22.489 0.4634 -0.2739 0.8730 +47138TIP3 H251478 8.760 2.430 22.413 -0.1802 -1.1970 -0.8936 +47139TIP3 OH251479 6.962 0.972 1.064 -0.0928 -0.0298 0.4283 +47139TIP3 H151480 7.025 0.940 1.129 0.6395 -0.6561 -0.5600 +47139TIP3 H251481 6.940 0.896 1.011 -1.4341 0.2659 0.5329 +47140TIP3 OH251482 8.756 10.690 18.572 -0.3048 -0.4867 -0.7026 +47140TIP3 H151483 8.815 10.752 18.614 0.1305 -1.6423 0.4877 +47140TIP3 H251484 8.698 10.744 18.519 -0.7307 1.0668 1.2144 +47141TIP3 OH251485 9.564 1.824 10.166 -0.0023 0.2425 -0.4010 +47141TIP3 H151486 9.554 1.915 10.195 -1.2336 -0.5403 1.8498 +47141TIP3 H251487 9.642 1.793 10.212 -0.2176 -0.1422 -0.2902 +47142TIP3 OH251488 4.829 8.410 21.074 0.3524 -0.1568 0.3263 +47142TIP3 H151489 4.754 8.449 21.028 1.1618 -0.3811 -1.2700 +47142TIP3 H251490 4.862 8.480 21.130 -0.1906 0.3921 -0.0312 +47143TIP3 OH251491 10.679 2.186 0.111 0.1012 0.2117 -0.2978 +47143TIP3 H151492 10.610 2.149 0.165 1.1847 -1.3629 0.0796 +47143TIP3 H251493 10.702 2.269 0.153 -0.1462 -0.2474 0.7502 +47144TIP3 OH251494 6.667 8.576 0.298 0.2132 -0.1512 0.3774 +47144TIP3 H151495 6.676 8.530 0.215 -2.1405 -0.3425 0.1575 +47144TIP3 H251496 6.668 8.669 0.274 -1.4390 -0.2108 -0.0449 +47145TIP3 OH251497 11.557 2.134 3.014 0.0359 -0.3082 -0.0043 +47145TIP3 H151498 11.547 2.047 2.977 -0.3630 0.2334 -1.2466 +47145TIP3 H251499 11.539 2.123 3.108 -0.4873 -1.4691 -0.2187 +47146TIP3 OH251500 6.167 9.294 2.940 -0.8512 0.3696 0.5039 +47146TIP3 H151501 6.176 9.204 2.971 0.6579 0.7001 1.1244 +47146TIP3 H251502 6.155 9.346 3.020 -2.9259 0.6190 0.0761 +47147TIP3 OH251503 7.858 0.799 14.165 -0.7026 -0.0533 0.1874 +47147TIP3 H151504 7.900 0.720 14.131 0.0748 0.9009 -1.1656 +47147TIP3 H251505 7.931 0.854 14.195 -1.1315 0.6937 -0.1091 +47148TIP3 OH251506 10.468 4.662 21.368 0.5281 0.4924 -0.3588 +47148TIP3 H151507 10.381 4.622 21.371 1.5174 -1.9258 3.1155 +47148TIP3 H251508 10.515 4.613 21.301 0.0672 -0.3201 -0.0991 +47149TIP3 OH251509 7.896 10.403 1.356 0.1251 -0.4179 -0.0725 +47149TIP3 H151510 7.805 10.419 1.333 -0.2539 -0.7881 1.0998 +47149TIP3 H251511 7.900 10.309 1.377 1.0878 -0.7166 -1.4340 +47150TIP3 OH251512 4.877 2.325 2.684 0.6081 0.5698 0.9700 +47150TIP3 H151513 4.892 2.413 2.651 -1.0383 0.1077 -1.3033 +47150TIP3 H251514 4.805 2.334 2.746 0.3714 0.8310 0.6618 +47151TIP3 OH251515 8.499 8.868 21.612 0.0597 -1.2354 -0.3913 +47151TIP3 H151516 8.452 8.889 21.532 -0.2671 -1.6624 -0.3178 +47151TIP3 H251517 8.590 8.859 21.585 0.5412 1.8132 -0.1760 +47152TIP3 OH251518 7.322 2.137 21.184 0.5821 0.1447 -0.0426 +47152TIP3 H151519 7.375 2.206 21.223 2.6777 0.1944 -2.6995 +47152TIP3 H251520 7.266 2.183 21.121 -0.9398 -0.2055 0.9902 +47153TIP3 OH251521 7.258 3.680 0.828 -0.7176 0.3262 0.0624 +47153TIP3 H151522 7.315 3.674 0.905 -0.1108 -0.3646 -0.4230 +47153TIP3 H251523 7.285 3.761 0.784 1.9343 -1.3281 -1.6823 +47154TIP3 OH251524 7.945 10.182 0.664 0.2308 -0.7795 -0.0571 +47154TIP3 H151525 7.857 10.171 0.626 -0.2701 -0.7312 1.0663 +47154TIP3 H251526 7.934 10.161 0.756 1.0967 0.6808 0.4062 +47155TIP3 OH251527 0.907 6.898 21.282 -0.3819 0.0665 -0.4710 +47155TIP3 H151528 0.825 6.871 21.323 -1.5926 0.4707 -2.5042 +47155TIP3 H251529 0.937 6.821 21.234 -0.1727 0.2521 -0.6468 +47156TIP3 OH251530 2.194 8.578 19.736 0.5263 -1.0022 -0.1619 +47156TIP3 H151531 2.195 8.553 19.829 0.8652 -0.6977 -0.0832 +47156TIP3 H251532 2.110 8.545 19.704 0.2003 -0.6948 0.3667 +47157TIP3 OH251533 3.613 5.888 11.882 -0.0645 0.0754 -0.4263 +47157TIP3 H151534 3.621 5.937 11.800 1.5742 1.8736 0.7152 +47157TIP3 H251535 3.675 5.816 11.873 -2.8317 -2.2732 -2.3111 +47158TIP3 OH251536 5.545 5.645 21.465 0.0077 -0.0927 0.2418 +47158TIP3 H151537 5.607 5.713 21.489 -0.2464 0.5642 -0.8765 +47158TIP3 H251538 5.521 5.665 21.374 -2.3435 0.0687 0.8259 +47159TIP3 OH251539 8.628 5.768 1.416 -0.5281 -0.4350 -0.4433 +47159TIP3 H151540 8.697 5.819 1.458 -1.4703 0.3314 0.2064 +47159TIP3 H251541 8.603 5.703 1.483 0.1731 -1.3152 -1.0093 +47160TIP3 OH251542 6.440 9.999 19.756 -0.2295 -0.3684 0.5093 +47160TIP3 H151543 6.397 10.054 19.822 -0.9936 0.4722 -0.6601 +47160TIP3 H251544 6.370 9.973 19.696 0.4821 -0.9527 -0.0840 +47161TIP3 OH251545 10.741 6.244 20.084 -0.2720 -0.3363 0.5573 +47161TIP3 H151546 10.772 6.333 20.065 1.0046 -1.3375 -2.7701 +47161TIP3 H251547 10.657 6.257 20.128 0.1610 2.4901 0.7913 +47162TIP3 OH251548 7.944 1.995 0.492 -0.0880 -0.2307 0.2275 +47162TIP3 H151549 7.929 1.904 0.466 -0.4623 0.1461 -0.9379 +47162TIP3 H251550 7.871 2.016 0.551 -0.9924 -0.1600 -0.8936 +47163TIP3 OH251551 10.140 10.979 20.970 -0.1219 -0.6254 0.2641 +47163TIP3 H151552 10.182 11.005 21.052 0.6396 0.5664 -0.4825 +47163TIP3 H251553 10.120 11.061 20.926 0.7628 -1.2467 -1.3837 +47164TIP3 OH251554 0.635 3.812 2.232 -0.3620 0.2884 -0.6514 +47164TIP3 H151555 0.555 3.774 2.268 -0.1649 -1.0689 -1.5661 +47164TIP3 H251556 0.635 3.785 2.140 0.2213 1.8493 -1.1402 +47165TIP3 OH251557 3.728 10.511 2.949 0.0533 0.5923 0.1349 +47165TIP3 H151558 3.693 10.537 2.864 -1.5427 0.7376 0.8025 +47165TIP3 H251559 3.774 10.429 2.932 -0.7823 0.2921 -0.7711 +47166TIP3 OH251560 11.386 4.572 18.927 0.4462 -0.3285 -0.5330 +47166TIP3 H151561 11.461 4.573 18.868 0.8251 -1.8263 -0.1188 +47166TIP3 H251562 11.316 4.614 18.877 0.9308 -0.9842 -1.8037 +47167TIP3 OH251563 0.542 1.994 2.397 0.3564 -0.4220 -0.7030 +47167TIP3 H151564 0.559 1.973 2.489 1.1952 0.5917 -0.6064 +47167TIP3 H251565 0.469 2.056 2.399 0.2319 -0.5648 -0.7457 +47168TIP3 OH251566 11.021 2.457 19.869 0.0587 -0.0712 -0.1752 +47168TIP3 H151567 11.024 2.440 19.774 0.7196 -1.0429 -0.0008 +47168TIP3 H251568 10.981 2.378 19.905 0.2199 0.1044 0.3867 +47169TIP3 OH251569 5.541 6.967 2.831 0.6312 -0.4128 -0.1001 +47169TIP3 H151570 5.501 7.042 2.789 0.3538 -0.3347 0.2999 +47169TIP3 H251571 5.567 6.910 2.759 -2.4178 -1.6480 -0.3634 +47170TIP3 OH251572 2.733 5.902 2.206 0.0006 0.0143 0.1909 +47170TIP3 H151573 2.720 5.956 2.284 -1.5637 -0.4178 0.2605 +47170TIP3 H251574 2.799 5.949 2.155 -1.3114 2.0108 0.2346 +47171TIP3 OH251575 8.395 4.148 0.843 0.0177 -0.1626 -0.0189 +47171TIP3 H151576 8.301 4.148 0.861 -0.0090 -0.4756 -0.1651 +47171TIP3 H251577 8.404 4.105 0.758 0.4338 -1.5902 0.7226 +47172TIP3 OH251578 11.305 6.774 2.243 -0.1081 0.4985 0.2206 +47172TIP3 H151579 11.382 6.802 2.292 0.7771 0.7266 -1.2261 +47172TIP3 H251580 11.322 6.682 2.222 -1.1455 -0.0247 1.5155 +47173TIP3 OH251581 7.164 7.963 2.451 0.4387 -0.6038 0.0192 +47173TIP3 H151582 7.074 7.997 2.454 0.8478 0.5510 -0.2656 +47173TIP3 H251583 7.216 8.029 2.497 1.6684 0.5183 -2.7864 +47174TIP3 OH251584 3.422 7.822 18.846 0.0445 0.3210 -0.5277 +47174TIP3 H151585 3.338 7.818 18.800 -0.0077 1.1767 -0.5315 +47174TIP3 H251586 3.410 7.894 18.908 1.1237 1.1292 -1.2346 +47175TIP3 OH251587 6.268 8.711 20.664 -1.2108 -0.2098 0.4201 +47175TIP3 H151588 6.254 8.798 20.701 0.4883 -0.5325 1.9565 +47175TIP3 H251589 6.252 8.723 20.570 0.7090 2.2291 0.2778 +47176TIP3 OH251590 11.222 9.983 22.343 -0.5320 0.5007 -0.0421 +47176TIP3 H151591 11.143 9.947 22.384 -2.0488 2.7780 -0.7471 +47176TIP3 H251592 11.200 10.074 22.325 2.0857 1.0612 -0.8307 +47177TIP3 OH251593 11.024 9.687 19.456 0.1590 -0.8124 0.5267 +47177TIP3 H151594 10.941 9.641 19.443 -0.7367 -0.0144 2.8043 +47177TIP3 H251595 11.081 9.622 19.498 0.4973 -1.1590 -0.4356 +47178TIP3 OH251596 0.141 9.087 19.754 -0.5930 -0.0035 0.0168 +47178TIP3 H151597 0.182 9.171 19.774 2.0678 -1.0205 -0.7817 +47178TIP3 H251598 0.152 9.076 19.660 -4.2420 0.3342 -0.5904 +47179TIP3 OH251599 3.284 5.525 18.987 0.2343 0.3971 0.2108 +47179TIP3 H151600 3.233 5.448 19.012 -0.7677 -0.1636 -3.0949 +47179TIP3 H251601 3.358 5.490 18.938 0.1836 1.4526 -0.6726 +47180TIP3 OH251602 7.307 1.977 20.064 0.0556 -0.2874 0.5931 +47180TIP3 H151603 7.399 1.952 20.069 0.3861 0.9927 1.6209 +47180TIP3 H251604 7.294 2.001 19.972 0.9205 0.1057 0.5599 +47181TIP3 OH251605 7.506 1.122 1.787 -0.5444 0.0531 -0.0587 +47181TIP3 H151606 7.429 1.124 1.730 0.0742 1.3786 -0.9246 +47181TIP3 H251607 7.479 1.070 1.862 -2.6549 1.3294 0.1750 +47182TIP3 OH251608 6.853 10.752 4.092 0.2958 -0.0866 -0.4040 +47182TIP3 H151609 6.772 10.792 4.062 0.3413 0.1611 -0.2035 +47182TIP3 H251610 6.827 10.665 4.123 -0.0083 0.2337 0.2670 +47183TIP3 OH251611 6.460 3.750 19.890 -0.1008 0.4166 -0.0888 +47183TIP3 H151612 6.477 3.833 19.845 -2.5238 2.0798 1.7739 +47183TIP3 H251613 6.380 3.717 19.850 0.6908 -0.9217 -0.6105 +47184TIP3 OH251614 7.860 5.773 21.876 -0.2827 0.7539 0.2522 +47184TIP3 H151615 7.936 5.817 21.912 0.5819 0.2663 -0.9174 +47184TIP3 H251616 7.819 5.838 21.819 0.9971 0.1369 -1.4797 +47185TIP3 OH251617 10.539 9.955 3.847 0.1502 0.2291 0.3296 +47185TIP3 H151618 10.495 9.923 3.769 2.3684 -1.1633 -0.4583 +47185TIP3 H251619 10.493 10.036 3.870 -4.9954 -2.6180 1.6631 +47186TIP3 OH251620 2.045 4.117 22.444 0.4108 -0.0079 -0.0458 +47186TIP3 H151621 2.094 4.035 22.455 -0.2537 -0.5237 -0.8981 +47186TIP3 H251622 1.982 4.099 22.375 0.1517 1.1848 -0.1399 +47187TIP3 OH251623 7.960 1.665 1.872 -0.2617 -0.0367 -0.0679 +47187TIP3 H151624 8.044 1.625 1.853 -0.5218 -0.5356 -0.1923 +47187TIP3 H251625 7.918 1.675 1.787 -0.4777 -0.1248 0.0276 +47188TIP3 OH251626 1.927 0.949 19.433 -0.0088 0.0777 -0.3859 +47188TIP3 H151627 2.000 0.940 19.493 -0.5364 -2.8780 -0.0446 +47188TIP3 H251628 1.911 0.860 19.400 -2.6493 0.8121 -1.3794 +47189TIP3 OH251629 7.018 4.705 3.041 0.3234 -0.1921 -0.0422 +47189TIP3 H151630 7.037 4.671 3.128 -0.9606 0.2092 0.4209 +47189TIP3 H251631 7.103 4.729 3.005 0.9694 -1.3477 0.6837 +47190TIP3 OH251632 2.087 7.623 0.053 0.4242 0.4582 -0.3654 +47190TIP3 H151633 2.128 7.707 0.073 1.1370 0.6085 -2.2484 +47190TIP3 H251634 2.077 7.623 -0.042 -1.6039 -0.6882 -0.2072 +47191TIP3 OH251635 1.169 7.625 2.379 -0.2298 0.2134 0.3351 +47191TIP3 H151636 1.216 7.578 2.310 -2.7536 1.2441 -2.3049 +47191TIP3 H251637 1.121 7.557 2.426 2.0004 -0.5772 1.6231 +47192TIP3 OH251638 3.503 6.149 0.013 -0.3542 -0.3603 0.5462 +47192TIP3 H151639 3.412 6.153 0.041 0.0053 0.8584 1.6123 +47192TIP3 H251640 3.553 6.175 0.090 0.9487 -1.5527 0.1479 +47193TIP3 OH251641 6.674 8.618 21.593 0.0222 0.4997 0.1106 +47193TIP3 H151642 6.682 8.696 21.537 2.2079 -0.6694 -1.3558 +47193TIP3 H251643 6.761 8.578 21.592 -0.6706 -1.2603 1.9293 +47194TIP3 OH251644 7.406 5.747 0.163 0.1119 -0.0064 0.3759 +47194TIP3 H151645 7.491 5.789 0.147 0.0944 -0.6038 -1.4834 +47194TIP3 H251646 7.406 5.670 0.106 -1.6943 0.0012 0.3265 +47195TIP3 OH251647 7.484 0.353 22.393 -0.4880 -0.2246 -0.1607 +47195TIP3 H151648 7.457 0.437 22.430 -2.4108 0.4374 -2.7306 +47195TIP3 H251649 7.467 0.362 22.299 1.6103 -2.6521 -0.8785 +47196TIP3 OH251650 1.671 0.475 22.037 -0.1189 -0.9145 0.1320 +47196TIP3 H151651 1.611 0.549 22.032 -0.7552 -1.3235 1.3298 +47196TIP3 H251652 1.718 0.476 21.954 -1.1183 -0.0160 -0.4379 +47197TIP3 OH251653 4.598 6.080 21.627 -0.2956 -0.0538 0.5518 +47197TIP3 H151654 4.591 6.174 21.644 1.0111 0.2886 -0.6200 +47197TIP3 H251655 4.663 6.049 21.691 -0.0327 0.0228 0.3227 +47198TIP3 OH251656 5.707 7.496 18.382 -0.1855 0.1546 -0.5997 +47198TIP3 H151657 5.740 7.574 18.427 -1.7961 0.4349 0.1720 +47198TIP3 H251658 5.741 7.422 18.432 0.2199 0.3959 -0.5175 +47199TIP3 OH251659 9.098 2.162 2.419 -0.6308 -0.9204 -0.5087 +47199TIP3 H151660 9.093 2.197 2.330 0.0232 -0.0839 -0.2377 +47199TIP3 H251661 9.125 2.071 2.408 -2.4638 -1.4041 -1.2423 +47200TIP3 OH251662 10.651 11.459 0.476 -0.1909 -0.3139 -0.0296 +47200TIP3 H151663 10.589 11.458 0.403 -1.7664 0.8503 1.2175 +47200TIP3 H251664 10.680 11.550 0.481 1.1750 -0.7301 -0.2117 +47201TIP3 OH251665 0.032 0.766 3.314 1.3895 0.1496 0.1077 +47201TIP3 H151666 0.114 0.806 3.344 1.1254 0.1033 0.9167 +47201TIP3 H251667 0.024 0.793 3.222 1.3703 1.7072 0.5389 +47202TIP3 OH251668 0.654 1.739 0.420 0.2837 0.1041 0.0813 +47202TIP3 H151669 0.704 1.660 0.440 0.9136 0.3705 -0.3663 +47202TIP3 H251670 0.721 1.803 0.394 -0.4212 -0.3183 -3.1837 +47203TIP3 OH251671 5.000 5.877 21.358 -0.0715 -0.4239 -0.0472 +47203TIP3 H151672 4.999 5.951 21.296 -0.4951 0.3962 0.9090 +47203TIP3 H251673 4.916 5.833 21.343 -0.7039 0.4773 0.7397 +47204TIP3 OH251674 5.595 1.953 3.123 0.4649 0.2413 0.1670 +47204TIP3 H151675 5.568 2.027 3.176 1.4143 0.6825 0.0538 +47204TIP3 H251676 5.544 1.960 3.043 2.9375 2.8189 -1.3642 +47205TIP3 OH251677 1.732 6.079 0.168 -0.1790 -0.3201 -0.3125 +47205TIP3 H151678 1.754 6.104 0.078 -0.1240 0.2577 -0.1387 +47205TIP3 H251679 1.816 6.058 0.208 -0.2098 -0.6395 -0.4123 +47206TIP3 OH251680 4.242 10.487 1.519 -0.1261 -0.1387 0.5164 +47206TIP3 H151681 4.269 10.401 1.549 2.1856 0.0368 -0.8393 +47206TIP3 H251682 4.273 10.493 1.429 -1.4927 1.5822 0.0987 +47207TIP3 OH251683 3.662 10.198 1.698 0.1840 -0.3020 0.2450 +47207TIP3 H151684 3.571 10.205 1.668 0.8316 1.4160 -1.4563 +47207TIP3 H251685 3.677 10.103 1.704 -1.2007 -0.6495 -1.1125 +47208TIP3 OH251686 3.698 0.519 1.441 1.0078 0.3915 0.0843 +47208TIP3 H151687 3.741 0.597 1.474 0.1243 0.3160 1.5151 +47208TIP3 H251688 3.761 0.449 1.455 0.9695 0.5019 0.8642 +47209TIP3 OH251689 9.789 0.269 21.571 0.2698 -0.2972 -0.0689 +47209TIP3 H151690 9.871 0.303 21.536 -0.5372 0.7059 -1.0491 +47209TIP3 H251691 9.777 0.185 21.527 0.6532 -0.3435 -0.0886 +47210TIP3 OH251692 5.294 4.636 1.884 0.0833 -0.3529 0.3407 +47210TIP3 H151693 5.357 4.650 1.813 -0.0563 -3.9344 -0.7009 +47210TIP3 H251694 5.332 4.682 1.959 1.7135 1.1696 -1.2900 +47211TIP3 OH251695 8.098 7.866 19.927 0.3904 -0.0177 0.5521 +47211TIP3 H151696 8.021 7.905 19.887 0.5314 1.6310 1.7840 +47211TIP3 H251697 8.064 7.795 19.981 -0.3823 1.1433 1.6405 +47212TIP3 OH251698 3.154 1.827 19.394 -0.3025 0.0861 0.3030 +47212TIP3 H151699 3.059 1.840 19.399 -0.4595 -0.5439 -0.7718 +47212TIP3 H251700 3.178 1.863 19.308 0.3560 -0.1967 0.3638 +47213TIP3 OH251701 8.391 8.404 22.282 -0.6835 -0.5097 -0.3047 +47213TIP3 H151702 8.337 8.376 22.356 3.1736 -2.2566 2.1874 +47213TIP3 H251703 8.379 8.336 22.217 -1.6270 -0.6974 0.0403 +47214TIP3 OH251704 2.511 11.259 0.980 0.2092 -0.2389 -0.4526 +47214TIP3 H151705 2.595 11.212 0.974 1.0072 1.1773 -0.8926 +47214TIP3 H251706 2.448 11.199 0.940 0.8184 -1.7189 0.6908 +47215TIP3 OH251707 3.259 4.543 20.748 -0.2177 -0.1941 -0.0771 +47215TIP3 H151708 3.168 4.572 20.762 -0.6906 -1.4648 -0.3862 +47215TIP3 H251709 3.300 4.549 20.835 -0.3628 1.1175 -0.0812 +47216TIP3 OH251710 3.888 2.019 20.245 0.4357 0.4433 -0.5837 +47216TIP3 H151711 3.888 1.928 20.273 1.0933 0.6589 0.1579 +47216TIP3 H251712 3.911 2.017 20.152 0.2476 -0.1511 -0.6205 +47217TIP3 OH251713 9.746 9.010 21.902 0.1875 0.1485 0.2743 +47217TIP3 H151714 9.817 9.029 21.962 0.0795 1.5265 -0.0030 +47217TIP3 H251715 9.692 9.090 21.901 -0.7162 -0.4414 -0.3887 +47218TIP3 OH251716 3.134 10.762 20.737 -0.0627 0.3448 -0.1401 +47218TIP3 H151717 3.118 10.683 20.686 0.1388 1.6631 -2.3767 +47218TIP3 H251718 3.184 10.732 20.813 -0.1080 -1.6814 -0.8569 +47219TIP3 OH251719 1.452 0.063 0.027 -0.0149 0.2294 -0.1275 +47219TIP3 H151720 1.394 0.022 0.091 0.3093 0.6740 0.4611 +47219TIP3 H251721 1.410 0.147 0.008 0.6249 0.7222 0.5942 +47220TIP3 OH251722 9.603 4.251 22.305 0.3972 0.2127 0.4527 +47220TIP3 H151723 9.634 4.325 22.254 -2.5149 2.8100 2.1121 +47220TIP3 H251724 9.679 4.224 22.357 1.7742 1.4192 -0.8352 +47221TIP3 OH251725 10.481 8.062 21.434 -0.1290 0.0877 0.3150 +47221TIP3 H151726 10.476 8.047 21.339 0.4225 0.3481 0.2409 +47221TIP3 H251727 10.417 8.002 21.471 1.8293 -2.3148 0.0285 +47222TIP3 OH251728 8.349 5.186 3.550 -0.1657 0.2680 0.7330 +47222TIP3 H151729 8.443 5.169 3.537 0.1269 1.5937 0.9475 +47222TIP3 H251730 8.340 5.280 3.534 -1.6793 -0.0441 -0.4579 +47223TIP3 OH251731 2.007 5.612 21.364 -0.3813 -0.6691 0.2331 +47223TIP3 H151732 2.082 5.586 21.310 -1.0592 1.1861 -1.6972 +47223TIP3 H251733 2.047 5.653 21.441 0.6006 -0.7484 -0.2142 +47224TIP3 OH251734 3.886 1.737 20.359 0.2217 0.2046 0.1021 +47224TIP3 H151735 3.832 1.778 20.427 0.2316 -0.2531 0.3889 +47224TIP3 H251736 3.941 1.675 20.406 1.0400 0.6966 -0.1811 +47225TIP3 OH251737 5.883 7.442 21.738 0.8222 -0.2343 0.3362 +47225TIP3 H151738 5.829 7.464 21.814 1.5795 -4.2889 2.3659 +47225TIP3 H251739 5.973 7.452 21.769 1.2760 1.6399 -1.3806 +47226TIP3 OH251740 3.606 10.799 20.263 0.2946 0.1395 0.0307 +47226TIP3 H151741 3.587 10.889 20.291 -2.5208 -0.9298 1.9836 +47226TIP3 H251742 3.603 10.802 20.168 -3.6918 1.4970 0.0316 +47227TIP3 OH251743 10.474 8.213 1.036 0.5745 -0.4174 -0.5066 +47227TIP3 H151744 10.465 8.259 1.120 -0.7169 -2.4320 0.5560 +47227TIP3 H251745 10.399 8.243 0.984 -1.2505 -2.3888 0.8092 +47228TIP3 OH251746 10.526 9.607 21.118 0.6382 -0.4900 0.4781 +47228TIP3 H151747 10.615 9.608 21.083 1.4745 0.9403 2.4360 +47228TIP3 H251748 10.505 9.515 21.128 0.9871 -0.9291 -2.0526 +47229TIP3 OH251749 0.515 5.887 19.013 0.5917 -0.3040 -0.7851 +47229TIP3 H151750 0.572 5.918 18.943 1.0156 -0.2556 -0.4284 +47229TIP3 H251751 0.461 5.963 19.035 0.2566 -0.4060 -1.2546 +47230TIP3 OH251752 5.030 9.218 21.768 -0.2700 -0.0583 -0.5011 +47230TIP3 H151753 5.031 9.266 21.685 -0.0651 0.6539 -0.0933 +47230TIP3 H251754 4.959 9.258 21.818 -0.6803 -0.7804 -0.5007 +47231TIP3 OH251755 8.932 0.662 22.419 -0.0044 0.0706 0.4342 +47231TIP3 H151756 8.938 0.572 22.452 -1.7300 -0.5380 -0.7752 +47231TIP3 H251757 8.993 0.664 22.345 -0.1437 -0.1632 0.3136 +47232TIP3 OH251758 6.898 8.491 20.622 0.3329 0.4479 0.1733 +47232TIP3 H151759 6.954 8.540 20.562 -0.3310 -1.1159 -1.8614 +47232TIP3 H251760 6.893 8.545 20.701 5.5737 0.2142 1.0347 +47233TIP3 OH251761 6.836 0.143 0.353 -0.4928 -0.2012 -0.4031 +47233TIP3 H151762 6.899 0.181 0.291 -0.4849 1.2706 0.4657 +47233TIP3 H251763 6.849 0.193 0.433 -2.1359 -0.5050 0.0777 +47234TIP3 OH251764 3.283 1.559 1.718 -0.2628 0.2953 -0.4282 +47234TIP3 H151765 3.212 1.499 1.698 -1.1272 0.7959 0.9926 +47234TIP3 H251766 3.355 1.503 1.747 -1.1120 -0.0752 1.0291 +47235TIP3 OH251767 8.293 4.278 20.245 0.2842 0.3129 0.1677 +47235TIP3 H151768 8.254 4.360 20.273 0.5332 -0.0865 1.8003 +47235TIP3 H251769 8.361 4.260 20.310 2.2074 0.2438 -1.7663 +47236TIP3 OH251770 9.474 6.752 21.086 0.0993 -0.2790 0.6311 +47236TIP3 H151771 9.482 6.658 21.102 -2.1392 -0.6829 -0.2196 +47236TIP3 H251772 9.478 6.760 20.990 1.8347 0.7309 0.7332 +47237TIP3 OH251773 5.014 3.038 21.045 0.0868 -0.0361 0.3659 +47237TIP3 H151774 5.107 3.060 21.033 0.4257 0.1178 2.6667 +47237TIP3 H251775 5.010 3.001 21.133 -2.2825 1.5409 1.0259 +47238TIP3 OH251776 1.033 8.883 0.154 -0.2345 0.1170 -0.3001 +47238TIP3 H151777 1.039 8.979 0.155 1.1934 0.1742 3.4958 +47238TIP3 H251778 0.949 8.863 0.194 1.1117 -0.0429 2.6959 +47239TIP3 OH251779 11.051 2.008 2.533 -0.0112 0.0521 0.6513 +47239TIP3 H151780 11.108 1.963 2.471 -0.2090 -1.0225 1.2278 +47239TIP3 H251781 11.010 1.938 2.584 -3.1165 0.6447 -0.7882 +47240TIP3 OH251782 10.401 6.947 20.425 0.4082 0.0674 0.2945 +47240TIP3 H151783 10.380 7.039 20.410 0.9153 0.0308 -0.7625 +47240TIP3 H251784 10.444 6.919 20.344 -0.5585 -1.3499 0.2222 +47241TIP3 OH251785 10.018 7.048 20.777 -0.0479 0.5238 -0.4972 +47241TIP3 H151786 10.102 7.016 20.810 -0.5733 -0.6135 -0.2040 +47241TIP3 H251787 9.984 6.976 20.725 -0.0690 1.6176 -2.0658 +47242TIP3 OH251788 4.052 7.478 20.064 0.9027 -0.1175 0.4256 +47242TIP3 H151789 4.137 7.451 20.099 1.2100 2.5486 2.0610 +47242TIP3 H251790 4.001 7.503 20.141 -0.3556 0.9262 -0.6866 +47243TIP3 OH251791 5.124 6.950 21.435 -0.1497 0.3554 0.2348 +47243TIP3 H151792 5.209 6.983 21.466 0.5986 -1.8765 0.6935 +47243TIP3 H251793 5.084 7.026 21.393 2.2692 1.3774 -0.4120 +47244TIP3 OH251794 2.946 9.016 22.034 0.2860 -0.3157 0.1974 +47244TIP3 H151795 2.908 9.101 22.013 1.9816 0.5461 0.4607 +47244TIP3 H251796 2.933 9.007 22.129 1.2699 0.2843 0.4043 +47245TIP3 OH251797 0.595 5.489 22.279 -0.2649 0.6105 -0.0085 +47245TIP3 H151798 0.564 5.405 22.311 1.0870 0.4990 1.1133 +47245TIP3 H251799 0.561 5.495 22.189 3.1382 -3.2030 -1.8717 +47246TIP3 OH251800 3.007 6.283 20.895 -0.2395 0.5828 -0.3333 +47246TIP3 H151801 2.976 6.194 20.879 -0.4753 0.7049 -0.5521 +47246TIP3 H251802 2.928 6.332 20.917 0.1629 0.1448 2.5278 +47247TIP3 OH251803 7.136 8.878 2.427 -0.0994 -0.2023 0.1525 +47247TIP3 H151804 7.207 8.928 2.469 -0.4501 0.7700 -0.3590 +47247TIP3 H251805 7.084 8.845 2.499 0.1673 0.1525 0.5173 +47248TIP3 OH251806 8.981 5.487 1.554 0.3063 -0.4240 0.3395 +47248TIP3 H151807 8.908 5.458 1.499 0.5101 -0.7386 0.2323 +47248TIP3 H251808 9.003 5.574 1.521 0.9177 -0.9164 -0.5703 +47249TIP3 OH251809 6.935 0.239 1.929 0.3243 0.0239 0.5505 +47249TIP3 H151810 7.018 0.272 1.964 0.0952 -0.2060 1.3272 +47249TIP3 H251811 6.900 0.312 1.878 1.9415 -0.5253 -1.4690 +47250TIP3 OH251812 10.717 8.246 20.545 -0.2482 0.3489 -0.0376 +47250TIP3 H151813 10.811 8.243 20.564 -0.2732 0.5036 0.1113 +47250TIP3 H251814 10.713 8.267 20.452 -0.1089 -1.9643 -0.6110 +47251TIP3 OH251815 9.923 9.400 21.483 -0.1598 -0.1699 0.7867 +47251TIP3 H151816 10.007 9.439 21.506 -0.4824 0.2536 1.2565 +47251TIP3 H251817 9.869 9.473 21.455 -0.3682 -0.4424 0.4728 +47252TIP3 OH251818 7.083 11.130 19.093 -0.5014 0.4876 0.8011 +47252TIP3 H151819 7.027 11.095 19.163 -1.1639 0.0228 0.0594 +47252TIP3 H251820 7.021 11.157 19.025 0.1798 -0.7621 -0.3708 +47253TIP3 OH251821 1.564 2.649 22.384 -0.3188 0.2939 0.4603 +47253TIP3 H151822 1.476 2.684 22.366 0.8462 3.2637 -0.0887 +47253TIP3 H251823 1.607 2.647 22.298 0.1049 -1.4434 0.6729 +47254TIP3 OH251824 3.689 8.761 1.653 -0.0146 -1.5833 -0.3241 +47254TIP3 H151825 3.718 8.766 1.744 -1.1727 -1.8539 0.0808 +47254TIP3 H251826 3.616 8.699 1.654 -3.6267 2.2526 -0.4103 +47255TIP3 OH251827 7.808 10.583 20.415 0.2765 0.1421 0.1628 +47255TIP3 H151828 7.728 10.548 20.377 -0.3270 0.6786 0.9282 +47255TIP3 H251829 7.784 10.669 20.449 1.2834 0.5004 0.0079 +47256TIP3 OH251830 8.337 7.395 21.809 -0.0968 0.1891 -0.2052 +47256TIP3 H151831 8.288 7.472 21.780 -1.4568 -0.8428 -0.7255 +47256TIP3 H251832 8.385 7.367 21.731 -3.1688 -2.1352 -1.4717 +47257TIP3 OH251833 1.194 7.533 21.026 -0.3727 -0.3216 0.0207 +47257TIP3 H151834 1.167 7.619 20.995 -0.4481 -0.6629 -0.8873 +47257TIP3 H251835 1.118 7.500 21.073 -0.8263 -0.4436 -0.7888 +47258TIP3 OH251836 0.649 4.717 19.182 -0.2375 -0.0315 -0.0816 +47258TIP3 H151837 0.574 4.760 19.222 -0.1361 0.9756 -0.9130 +47258TIP3 H251838 0.720 4.729 19.245 -0.9584 -1.7873 1.1263 +47259TIP3 OH251839 7.551 8.916 19.259 -0.3184 -0.2067 0.2713 +47259TIP3 H151840 7.598 8.861 19.197 -1.7416 -1.5470 0.3133 +47259TIP3 H251841 7.531 8.996 19.210 -0.6622 -0.8887 -0.7360 +47260TIP3 OH251842 11.400 4.079 0.788 0.5056 -0.7670 0.4170 +47260TIP3 H151843 11.353 4.158 0.816 2.5673 0.4761 0.5610 +47260TIP3 H251844 11.448 4.107 0.709 -0.0539 -2.3806 -0.5390 +47261TIP3 OH251845 2.714 1.909 22.143 0.1611 0.0346 -0.1840 +47261TIP3 H151846 2.676 1.973 22.082 -0.2273 0.9195 0.9441 +47261TIP3 H251847 2.788 1.955 22.183 0.9162 -0.8243 -0.5627 +47262TIP3 OH251848 6.100 8.096 19.601 -0.3726 0.0054 -0.2532 +47262TIP3 H151849 6.031 8.084 19.666 0.1677 1.3936 0.6355 +47262TIP3 H251850 6.141 8.011 19.593 -0.5377 -0.2285 1.1539 +47263TIP3 OH251851 9.375 11.379 0.807 0.3490 -0.3126 -0.4704 +47263TIP3 H151852 9.288 11.418 0.815 0.2400 -0.5438 -0.5283 +47263TIP3 H251853 9.415 11.425 0.734 1.1204 1.3814 0.9465 +47264TIP3 OH251854 9.987 8.915 1.413 0.3904 -0.2455 -0.0196 +47264TIP3 H151855 9.971 8.970 1.336 -1.0513 0.8550 1.0203 +47264TIP3 H251856 9.968 8.971 1.487 -0.6822 -2.0032 1.1022 +47265TIP3 OH251857 8.830 9.751 21.417 -0.1604 0.1711 0.0700 +47265TIP3 H151858 8.735 9.748 21.411 -0.1621 2.0216 -3.4637 +47265TIP3 H251859 8.858 9.663 21.390 -0.8413 -0.2210 0.6093 +47266TIP3 OH251860 9.605 1.621 20.890 0.8193 0.9505 0.7797 +47266TIP3 H151861 9.634 1.531 20.877 1.2373 1.2684 -0.6973 +47266TIP3 H251862 9.520 1.613 20.933 0.2852 -0.2104 -0.4228 +47267TIP3 OH251863 9.733 9.505 19.765 0.7028 0.1692 0.4665 +47267TIP3 H151864 9.806 9.462 19.719 -0.6294 -0.6172 -0.9924 +47267TIP3 H251865 9.760 9.597 19.770 0.9802 0.2769 -1.8194 +47268TIP3 OH251866 4.958 7.869 21.715 0.5081 0.1045 0.5861 +47268TIP3 H151867 4.943 7.775 21.722 0.6432 0.1234 1.1279 +47268TIP3 H251868 4.942 7.903 21.803 0.6814 0.5603 0.4454 +47269TIP3 OH251869 3.150 0.433 1.173 -0.4395 -0.3176 -0.5128 +47269TIP3 H151870 3.084 0.404 1.236 -0.6495 -0.2162 -0.6881 +47269TIP3 H251871 3.103 0.488 1.112 -0.0490 0.3611 -0.2094 +47270TIP3 OH251872 11.440 10.434 2.956 -1.0607 0.7153 -0.5193 +47270TIP3 H151873 11.377 10.459 3.024 -1.7577 0.4053 -1.0449 +47270TIP3 H251874 11.438 10.506 2.893 0.7103 1.7395 0.5205 +47271TIP3 OH251875 8.345 3.690 1.609 0.3351 -0.4716 0.8475 +47271TIP3 H151876 8.307 3.683 1.696 -1.8311 0.7767 0.0834 +47271TIP3 H251877 8.297 3.624 1.557 -0.7751 1.0045 -0.0900 +47272TIP3 OH251878 11.535 3.883 20.712 0.3941 0.4317 0.3128 +47272TIP3 H151879 11.494 3.901 20.796 -1.2286 0.0135 -0.3621 +47272TIP3 H251880 11.628 3.902 20.726 0.1618 0.3016 2.2015 +47273TIP3 OH251881 5.710 10.460 19.215 -0.0261 -0.2488 -0.3704 +47273TIP3 H151882 5.632 10.413 19.242 -0.8842 1.6937 0.7563 +47273TIP3 H251883 5.694 10.482 19.123 -1.1636 0.7325 0.0396 +47274TIP3 OH251884 5.376 2.854 19.881 0.2903 0.1114 0.8609 +47274TIP3 H151885 5.282 2.840 19.874 0.4885 -0.9349 0.0584 +47274TIP3 H251886 5.391 2.941 19.845 -0.0898 -0.7159 -1.4470 +47275TIP3 OH251887 8.779 3.080 19.482 0.4950 0.0234 0.0947 +47275TIP3 H151888 8.874 3.093 19.486 0.4410 0.1442 3.2536 +47275TIP3 H251889 8.767 2.985 19.485 0.5127 0.0505 1.2694 +47276TIP3 OH251890 2.158 7.855 20.488 0.0488 -0.5272 0.1548 +47276TIP3 H151891 2.117 7.769 20.486 -0.1481 -0.4413 0.5121 +47276TIP3 H251892 2.229 7.848 20.552 0.6453 -0.6923 -0.4986 +47277TIP3 OH251893 9.427 3.132 20.276 0.0387 -0.3514 0.5285 +47277TIP3 H151894 9.450 3.104 20.365 -0.3820 -1.1493 0.4028 +47277TIP3 H251895 9.395 3.052 20.234 -1.6407 0.4098 0.2785 +47278TIP3 OH251896 0.832 4.038 19.909 0.4678 -0.3327 -0.1579 +47278TIP3 H151897 0.879 4.105 19.958 -1.5823 0.8807 0.2850 +47278TIP3 H251898 0.754 4.020 19.962 -0.0434 -1.5807 -1.2743 +47279TIP3 OH251899 0.039 5.413 19.736 0.0756 -0.0473 -0.0441 +47279TIP3 H151900 0.052 5.497 19.692 -1.2093 1.1996 1.7814 +47279TIP3 H251901 0.043 5.434 19.830 -5.3921 -0.8690 0.7412 +47280TIP3 OH251902 8.696 2.426 0.916 -0.2207 0.4407 0.4772 +47280TIP3 H151903 8.656 2.391 0.995 -1.1366 0.2369 -0.0665 +47280TIP3 H251904 8.775 2.373 0.904 -0.8971 -0.5852 0.4008 +47281TIP3 OH251905 0.801 9.401 0.996 0.2562 -0.2183 -0.5727 +47281TIP3 H151906 0.721 9.450 0.975 0.2662 1.2052 2.1553 +47281TIP3 H251907 0.811 9.338 0.925 -2.1095 0.9852 -2.0905 +47282TIP3 OH251908 6.890 4.979 21.756 0.5139 0.0147 -0.9785 +47282TIP3 H151909 6.950 5.039 21.712 1.9884 -0.1630 0.6453 +47282TIP3 H251910 6.929 4.893 21.743 0.3777 -0.1571 -0.3016 +47283TIP3 OH251911 11.059 6.187 0.085 -0.0846 -0.2248 -0.0899 +47283TIP3 H151912 10.998 6.185 0.011 -0.6865 -3.3736 0.3485 +47283TIP3 H251913 11.142 6.158 0.047 0.3876 1.0102 -0.0516 +47284TIP3 OH251914 5.863 1.187 21.550 -0.0246 -0.1632 -0.2202 +47284TIP3 H151915 5.801 1.189 21.477 -0.9703 -0.1317 0.5605 +47284TIP3 H251916 5.931 1.125 21.522 0.6861 1.3057 -1.9235 +47285TIP3 OH251917 9.534 8.668 21.645 0.3121 0.3025 0.7136 +47285TIP3 H151918 9.567 8.757 21.656 0.4933 0.0212 2.8094 +47285TIP3 H251919 9.477 8.653 21.720 -0.7973 -0.9072 -0.3149 +47286TIP3 OH251920 7.022 10.473 19.317 -0.5488 0.0961 0.0729 +47286TIP3 H151921 7.007 10.410 19.388 -0.5890 -1.3161 -1.1330 +47286TIP3 H251922 7.092 10.434 19.265 0.7896 2.0121 0.3234 +47287TIP3 OH251923 7.878 5.647 2.098 -0.5010 0.1157 -0.1190 +47287TIP3 H151924 7.812 5.652 2.029 -1.4906 -0.6648 0.7316 +47287TIP3 H251925 7.842 5.700 2.169 -0.1931 -0.2547 0.3215 +47288TIP3 OH251926 7.899 8.875 1.007 -0.9171 -0.0195 0.1164 +47288TIP3 H151927 7.879 8.885 0.914 -0.5692 -2.0419 -0.2328 +47288TIP3 H251928 7.985 8.916 1.017 -0.2131 -1.1503 -0.8553 +47289TIP3 OH251929 2.600 1.884 20.432 0.3414 -0.0374 0.5519 +47289TIP3 H151930 2.654 1.949 20.478 -0.9563 1.1539 0.4635 +47289TIP3 H251931 2.661 1.838 20.375 1.4748 0.4066 1.3721 +47290TIP3 OH251932 4.246 6.368 3.212 -0.7330 -0.2265 0.0088 +47290TIP3 H151933 4.183 6.349 3.281 0.3454 1.7605 1.6251 +47290TIP3 H251934 4.198 6.423 3.150 -0.9065 0.3216 0.6281 +47291TIP3 OH251935 10.195 4.211 20.643 -0.1416 -0.0730 0.4438 +47291TIP3 H151936 10.176 4.301 20.672 -0.1655 -0.1741 0.7458 +47291TIP3 H251937 10.158 4.206 20.555 0.7943 0.5479 -0.0071 +47292TIP3 OH251938 3.402 8.988 19.451 -0.0112 -0.1349 0.0049 +47292TIP3 H151939 3.334 8.950 19.507 0.7269 -0.2461 0.8447 +47292TIP3 H251940 3.483 8.981 19.502 0.1318 2.8222 0.3844 +47293TIP3 OH251941 5.957 7.007 21.607 -0.3615 0.0754 -0.1977 +47293TIP3 H151942 6.025 7.045 21.663 1.6326 -0.5730 -2.0334 +47293TIP3 H251943 5.984 6.915 21.597 -1.3590 -0.1281 -1.1791 +47294TIP3 OH251944 11.031 4.389 2.837 -0.1854 0.4683 0.2959 +47294TIP3 H151945 10.987 4.378 2.753 1.5794 -0.9267 -0.5216 +47294TIP3 H251946 11.121 4.412 2.814 0.4762 -0.5122 1.7701 +47295TIP3 OH251947 10.545 4.273 21.340 0.2246 -0.6757 0.1288 +47295TIP3 H151948 10.624 4.303 21.386 -0.6206 -0.6318 1.6135 +47295TIP3 H251949 10.550 4.315 21.254 0.9604 0.7058 0.8064 +47296TIP3 OH251950 5.138 9.250 0.214 -0.1988 0.0431 0.2768 +47296TIP3 H151951 5.095 9.284 0.293 1.0088 0.2524 0.8617 +47296TIP3 H251952 5.191 9.177 0.245 0.0123 -0.0992 -0.4040 +47297TIP3 OH251953 0.874 9.127 1.451 0.0622 -0.4826 -0.0754 +47297TIP3 H151954 0.880 9.152 1.544 -0.0039 -0.8282 0.0216 +47297TIP3 H251955 0.785 9.149 1.426 -0.0591 -0.8089 0.0659 +47298TIP3 OH251956 2.548 0.799 19.029 -0.3575 0.4252 -0.5645 +47298TIP3 H151957 2.582 0.710 19.038 0.9702 1.0334 0.8298 +47298TIP3 H251958 2.460 0.795 19.068 -0.8428 -0.5442 -1.6996 +47299TIP3 OH251959 0.942 9.964 3.136 -0.1939 -0.0024 -0.3296 +47299TIP3 H151960 0.932 9.968 3.041 0.0190 -1.1108 -0.4094 +47299TIP3 H251961 1.036 9.950 3.150 -0.1211 0.8314 0.0757 +47300TIP3 OH251962 0.458 8.547 20.046 -0.6425 0.0592 -0.0228 +47300TIP3 H151963 0.441 8.482 20.114 -1.1189 0.7055 0.4967 +47300TIP3 H251964 0.395 8.527 19.977 -1.3017 0.4187 0.4629 +47301TIP3 OH251965 11.500 6.173 0.034 -0.3327 0.4390 -0.5031 +47301TIP3 H151966 11.548 6.165 -0.048 1.2055 -0.2013 0.3982 +47301TIP3 H251967 11.547 6.115 0.094 -1.9671 0.1868 0.5855 +47302TIP3 OH251968 9.806 3.911 18.665 0.4023 0.8291 0.0546 +47302TIP3 H151969 9.800 3.847 18.594 2.2371 0.2870 0.3359 +47302TIP3 H251970 9.852 3.986 18.626 2.8847 -0.0927 0.9728 +47303TIP3 OH251971 9.978 8.862 22.413 0.0955 0.4368 -0.0025 +47303TIP3 H151972 9.896 8.891 22.453 -1.0090 -1.8997 -0.3966 +47303TIP3 H251973 10.029 8.827 22.486 0.3993 1.1595 0.1315 +47304TIP3 OH251974 3.253 7.539 20.323 0.1966 -0.2026 -0.7357 +47304TIP3 H151975 3.301 7.530 20.405 0.6820 -0.2595 -1.0236 +47304TIP3 H251976 3.183 7.600 20.343 -1.2095 -2.0623 0.3974 +47305TIP3 OH251977 5.616 3.606 21.413 -0.1082 0.4195 -0.2268 +47305TIP3 H151978 5.543 3.603 21.475 0.0768 -0.1136 -0.0324 +47305TIP3 H251979 5.577 3.641 21.332 -0.7093 -0.3732 -0.2925 +47306TIP3 OH251980 4.248 1.148 2.420 -0.2695 0.0796 -0.1976 +47306TIP3 H151981 4.204 1.064 2.432 -0.7366 0.3642 0.1324 +47306TIP3 H251982 4.315 1.131 2.354 -0.4599 -0.5150 -0.2446 +47307TIP3 OH251983 2.297 2.660 0.800 -0.1739 -0.5349 0.0267 +47307TIP3 H151984 2.210 2.619 0.794 0.6833 -2.3811 -0.5709 +47307TIP3 H251985 2.283 2.750 0.772 -2.1243 -0.4206 1.1923 +47308TIP3 OH251986 6.042 0.151 19.543 -0.1100 0.3792 0.4783 +47308TIP3 H151987 6.138 0.147 19.547 -0.0417 -0.4241 -0.9818 +47308TIP3 H251988 6.023 0.231 19.494 -0.0064 -1.0312 -2.0320 +47309TIP3 OH251989 5.836 2.321 20.043 -0.0736 -0.1938 -0.5872 +47309TIP3 H151990 5.756 2.335 19.993 0.1131 2.6466 -0.2560 +47309TIP3 H251991 5.885 2.255 19.993 -2.1154 -1.2363 -1.3179 +47310TIP3 OH251992 1.476 4.062 0.473 0.1866 -0.3847 -0.1540 +47310TIP3 H151993 1.386 4.029 0.475 -1.4997 3.6156 2.3289 +47310TIP3 H251994 1.510 4.046 0.561 1.3303 -0.3354 -0.5607 +47311TIP3 OH251995 9.052 3.010 19.876 0.0056 -0.5195 0.4405 +47311TIP3 H151996 9.046 2.925 19.919 1.0743 -0.5390 0.5713 +47311TIP3 H251997 9.108 3.063 19.934 3.7522 -1.3269 -2.0535 +47312TIP3 OH251998 11.548 8.595 2.257 -0.3109 0.2212 0.2698 +47312TIP3 H151999 11.454 8.602 2.271 -0.3083 -1.0367 1.1082 +47312TIP3 H252000 11.566 8.501 2.263 0.8186 0.3058 -1.1458 +47313TIP3 OH252001 9.210 4.453 3.438 0.0862 -0.4239 0.1257 +47313TIP3 H152002 9.216 4.382 3.374 -0.3297 0.4107 -0.8649 +47313TIP3 H252003 9.175 4.527 3.388 -1.2767 -0.0492 1.5530 +47314TIP3 OH252004 8.479 3.188 22.456 0.3784 0.0359 0.3610 +47314TIP3 H152005 8.471 3.209 22.363 0.9638 0.3880 0.3817 +47314TIP3 H252006 8.535 3.110 22.458 0.3537 0.0201 0.4137 +47315TIP3 OH252007 10.058 2.289 20.076 -0.2498 -0.1965 0.6255 +47315TIP3 H152008 10.014 2.374 20.079 0.7773 0.3846 -0.0287 +47315TIP3 H252009 9.989 2.225 20.090 -0.9769 0.7596 1.5543 +47316TIP3 OH252010 8.866 2.614 19.819 -0.9739 0.1260 0.7076 +47316TIP3 H152011 8.840 2.549 19.884 -0.6504 -0.8446 -0.1029 +47316TIP3 H252012 8.920 2.676 19.868 -0.4222 -0.7955 1.2996 +47317TIP3 OH252013 5.246 0.826 1.907 -0.6945 -0.4415 0.2761 +47317TIP3 H152014 5.319 0.852 1.964 -1.0626 0.6274 0.2861 +47317TIP3 H252015 5.274 0.743 1.868 0.7765 0.2209 -0.1477 +47318TIP3 OH252016 2.947 6.600 2.514 0.2519 -0.1636 -0.1068 +47318TIP3 H152017 2.920 6.573 2.602 1.6024 -1.1162 0.0485 +47318TIP3 H252018 3.030 6.646 2.527 1.1135 -1.3924 -0.9585 +47319TIP3 OH252019 0.324 9.249 21.903 -0.6173 -0.1278 0.7601 +47319TIP3 H152020 0.319 9.230 21.809 -0.5296 0.3705 0.6473 +47319TIP3 H252021 0.410 9.216 21.929 0.0583 1.1488 0.3038 +47320TIP3 OH252022 10.193 6.476 20.473 -0.2061 -0.5520 0.0665 +47320TIP3 H152023 10.272 6.422 20.477 1.6632 1.9046 -0.9050 +47320TIP3 H252024 10.176 6.501 20.564 -0.3560 -1.7005 0.3707 +47321TIP3 OH252025 5.004 4.653 21.603 -0.7488 0.0029 0.3003 +47321TIP3 H152026 4.951 4.702 21.540 -1.0281 -0.3384 0.2664 +47321TIP3 H252027 5.044 4.720 21.659 2.9081 0.7023 -2.7311 +47322TIP3 OH252028 2.069 7.999 22.185 -0.1346 -0.1307 0.0946 +47322TIP3 H152029 2.141 7.975 22.127 1.3110 -1.0572 2.1333 +47322TIP3 H252030 2.087 8.090 22.209 0.6383 -0.4707 0.8931 +47323TIP3 OH252031 1.107 5.305 19.333 -0.1966 -0.4813 0.2868 +47323TIP3 H152032 1.130 5.395 19.356 0.8401 -1.1297 1.9600 +47323TIP3 H252033 1.175 5.277 19.272 -0.1168 -0.3699 0.3267 +47324TIP3 OH252034 9.348 7.469 20.388 -0.0732 -0.1002 -0.9891 +47324TIP3 H152035 9.257 7.477 20.361 -0.0232 0.2225 -1.0610 +47324TIP3 H252036 9.396 7.449 20.308 -0.2218 -1.3540 -0.7821 +47325TIP3 OH252037 1.937 9.479 0.529 -0.7842 0.5589 -1.0766 +47325TIP3 H152038 1.900 9.525 0.605 -0.7427 -0.5717 -0.3498 +47325TIP3 H252039 1.895 9.393 0.530 0.7390 -0.2168 -1.1200 +47326TIP3 OH252040 7.482 10.621 0.858 0.3726 -0.4896 0.2027 +47326TIP3 H152041 7.392 10.622 0.888 0.3353 -0.9330 0.1162 +47326TIP3 H252042 7.484 10.685 0.786 -0.1435 -1.2856 -0.5417 +47327TIP3 OH252043 5.655 0.250 2.318 0.2191 -0.4204 -0.7907 +47327TIP3 H152044 5.704 0.174 2.350 1.1673 0.6616 0.3958 +47327TIP3 H252045 5.696 0.271 2.234 0.1116 -1.0542 -1.0105 +47328TIP3 OH252046 7.124 5.872 20.469 -0.1778 -0.3133 -0.2503 +47328TIP3 H152047 7.092 5.782 20.463 0.7545 -0.6790 -0.0053 +47328TIP3 H252048 7.075 5.919 20.402 0.0052 -1.2250 -1.0593 +47329TIP3 OH252049 1.248 0.628 20.792 0.4415 -0.2500 0.0120 +47329TIP3 H152050 1.220 0.665 20.876 2.0238 -0.0409 0.4768 +47329TIP3 H252051 1.273 0.703 20.739 -1.3482 -0.3160 -0.9968 +47330TIP3 OH252052 10.281 3.951 19.967 -0.1612 -0.0003 0.2459 +47330TIP3 H152053 10.305 3.876 20.021 1.7311 1.1825 1.1339 +47330TIP3 H252054 10.316 3.931 19.880 1.3167 0.2927 0.7500 +47331TIP3 OH252055 6.307 9.358 2.250 -0.9150 0.1803 0.0272 +47331TIP3 H152056 6.226 9.315 2.220 -0.1834 -1.4222 0.2249 +47331TIP3 H252057 6.337 9.408 2.175 0.2941 -2.8835 -1.7373 +47332TIP3 OH252058 6.433 2.170 1.376 -0.9508 -0.5688 -0.6578 +47332TIP3 H152059 6.351 2.220 1.381 -0.9545 -0.6936 0.8111 +47332TIP3 H252060 6.434 2.135 1.287 -2.4171 -0.4342 -0.7486 +47333TIP3 OH252061 6.187 8.153 20.198 0.1283 0.0146 0.1249 +47333TIP3 H152062 6.189 8.077 20.140 -0.6155 -0.4336 0.6782 +47333TIP3 H252063 6.250 8.132 20.267 1.5071 0.8273 -0.8251 +47334TIP3 OH252064 7.401 4.920 4.311 -0.1193 -0.1648 -0.0223 +47334TIP3 H152065 7.330 4.864 4.279 1.8200 -0.7479 -3.8370 +47334TIP3 H252066 7.359 5.005 4.327 -1.9300 -0.8995 -0.6093 +47335TIP3 OH252067 2.938 10.054 19.342 -0.2269 -0.0352 -0.2252 +47335TIP3 H152068 2.932 9.961 19.360 0.6952 -0.1337 -0.3800 +47335TIP3 H252069 3.019 10.082 19.386 -0.5804 0.7218 -0.0347 +47336TIP3 OH252070 9.330 0.611 22.095 -0.3633 -0.3485 -0.5979 +47336TIP3 H152071 9.372 0.587 22.012 0.2356 1.5836 -0.8912 +47336TIP3 H252072 9.344 0.535 22.151 1.0521 -0.8847 -1.6072 +47337TIP3 OH252073 4.011 11.108 22.101 0.6536 -0.1996 0.2963 +47337TIP3 H152074 4.027 11.061 22.019 0.7143 -1.5799 1.0674 +47337TIP3 H252075 3.948 11.053 22.148 -0.5965 1.3664 0.5233 +47338TIP3 OH252076 4.139 6.144 19.809 -0.1067 -0.1306 -0.2261 +47338TIP3 H152077 4.134 6.052 19.835 -1.8943 0.1652 0.5965 +47338TIP3 H252078 4.134 6.193 19.891 0.9184 0.7139 -0.6442 +47339TIP3 OH252079 8.543 3.630 0.982 0.2164 -0.3799 0.5008 +47339TIP3 H152080 8.611 3.585 1.034 -0.9293 -0.0917 2.3562 +47339TIP3 H252081 8.573 3.721 0.979 1.5366 -0.8048 -1.5722 +47340TIP3 OH252082 6.788 8.429 21.846 -0.1594 -0.3656 -0.5505 +47340TIP3 H152083 6.746 8.379 21.775 -1.6797 0.7571 -0.5022 +47340TIP3 H252084 6.789 8.369 21.920 -2.5327 -0.2028 -0.3096 +47341TIP3 OH252085 3.209 5.126 3.440 0.2381 0.1384 -0.1784 +47341TIP3 H152086 3.256 5.205 3.412 -0.3782 0.3815 -0.5574 +47341TIP3 H252087 3.230 5.118 3.533 -0.9377 1.6599 0.2609 +47342TIP3 OH252088 10.271 10.388 20.201 0.1948 -0.5256 -0.4220 +47342TIP3 H152089 10.304 10.476 20.187 1.9046 -1.2727 -1.3812 +47342TIP3 H252090 10.345 10.340 20.239 -0.7617 -1.5049 0.2754 +47343TIP3 OH252091 10.341 2.593 21.227 -0.3919 -0.1448 -0.4208 +47343TIP3 H152092 10.254 2.630 21.215 0.1599 0.8079 -1.6171 +47343TIP3 H252093 10.367 2.620 21.315 -0.2888 1.7766 -1.0048 +47344TIP3 OH252094 10.651 4.075 2.248 0.0881 0.0548 0.0218 +47344TIP3 H152095 10.602 4.026 2.183 -1.0364 -2.5522 2.6059 +47344TIP3 H252096 10.742 4.048 2.236 -0.2852 -1.3872 0.2906 +47345TIP3 OH252097 1.837 4.487 22.261 -0.2757 0.1384 -0.2003 +47345TIP3 H152098 1.922 4.451 22.287 -0.2845 0.2369 -0.0308 +47345TIP3 H252099 1.857 4.575 22.229 -0.1215 -0.3736 -1.5837 +47346TIP3 OH252100 3.108 7.777 0.057 0.1196 0.1698 -0.3355 +47346TIP3 H152101 3.042 7.844 0.039 -0.1080 -0.0791 -0.4435 +47346TIP3 H252102 3.066 7.719 0.121 1.0763 1.2835 1.3714 +47347TIP3 OH252103 9.907 7.090 0.031 0.1008 -0.4641 -0.0662 +47347TIP3 H152104 9.962 7.076 0.107 0.6399 -0.4746 -0.4524 +47347TIP3 H252105 9.817 7.087 0.065 0.3031 -1.3917 0.4267 +47348TIP3 OH252106 10.058 1.543 21.470 0.0377 -0.0842 0.3038 +47348TIP3 H152107 10.074 1.605 21.542 0.3039 0.2790 -0.0632 +47348TIP3 H252108 9.977 1.499 21.495 -2.1922 2.8562 -1.0505 +47349TIP3 OH252109 3.744 7.575 19.361 0.3902 -0.1201 -0.3053 +47349TIP3 H152110 3.736 7.524 19.280 -0.4815 -1.1137 0.3734 +47349TIP3 H252111 3.786 7.515 19.423 -0.2815 0.1157 0.3942 +47350TIP3 OH252112 8.135 6.307 1.851 -0.3196 0.1550 0.1299 +47350TIP3 H152113 8.151 6.286 1.759 4.4696 0.5691 0.6333 +47350TIP3 H252114 8.100 6.396 1.850 -0.8435 -0.0410 -1.2663 +47351TIP3 OH252115 10.758 1.696 1.852 0.2690 -0.7832 0.2910 +47351TIP3 H152116 10.726 1.786 1.849 3.3244 0.4180 0.1739 +47351TIP3 H252117 10.682 1.645 1.880 -1.9699 1.5726 -0.9545 +47352TIP3 OH252118 5.721 6.803 19.433 -0.4051 0.6485 0.4561 +47352TIP3 H152119 5.789 6.864 19.460 -0.1525 0.0149 1.3130 +47352TIP3 H252120 5.752 6.718 19.463 -1.1211 0.2061 -0.0101 +47353TIP3 OH252121 5.255 6.638 22.052 0.0148 -0.3560 0.5699 +47353TIP3 H152122 5.342 6.598 22.049 0.7937 1.3309 -0.9686 +47353TIP3 H252123 5.268 6.720 22.100 -0.5105 0.3442 -0.4430 +47354TIP3 OH252124 0.992 5.118 21.563 0.0183 -0.2568 0.1324 +47354TIP3 H152125 0.995 5.066 21.482 1.1856 -0.4151 0.2638 +47354TIP3 H252126 0.928 5.186 21.545 0.3980 -0.1731 -1.0069 +47355TIP3 OH252127 9.113 7.638 18.874 -0.5395 -0.0800 -0.1515 +47355TIP3 H152128 9.090 7.546 18.863 -1.6029 0.2733 -0.9802 +47355TIP3 H252129 9.048 7.686 18.824 -1.3077 1.2698 1.9966 +47356TIP3 OH252130 6.734 8.275 22.072 -0.5219 -0.4721 -0.1783 +47356TIP3 H152131 6.703 8.274 22.162 -2.2867 -0.2528 -0.7469 +47356TIP3 H252132 6.816 8.224 22.074 0.0927 0.5065 1.7219 +47357TIP3 OH252133 3.419 6.244 22.008 -0.3183 -0.4657 0.1737 +47357TIP3 H152134 3.371 6.246 21.925 -3.1236 3.1750 1.6172 +47357TIP3 H252135 3.488 6.309 21.997 0.0303 -0.8153 0.3103 +47358TIP3 OH252136 1.561 5.607 19.518 0.0211 -0.3353 0.2630 +47358TIP3 H152137 1.646 5.628 19.481 0.1325 -0.1565 0.6111 +47358TIP3 H252138 1.569 5.630 19.611 -0.3665 -0.4292 0.3227 +47359TIP3 OH252139 2.503 10.785 1.680 0.7485 0.0290 -0.1428 +47359TIP3 H152140 2.427 10.812 1.732 0.3165 -0.2775 -0.5978 +47359TIP3 H252141 2.469 10.782 1.590 1.1590 -0.6508 -0.2762 +47360TIP3 OH252142 1.735 10.251 21.713 0.1190 -0.8852 -0.1432 +47360TIP3 H152143 1.673 10.217 21.648 2.1315 -0.4219 -2.4543 +47360TIP3 H252144 1.789 10.314 21.664 3.9851 -2.9988 1.0159 +47361TIP3 OH252145 7.556 6.166 0.538 0.1593 0.2800 0.3380 +47361TIP3 H152146 7.498 6.241 0.526 0.4801 0.4863 0.0630 +47361TIP3 H252147 7.632 6.202 0.584 -0.4822 -0.2410 1.8653 +47362TIP3 OH252148 4.475 7.220 20.385 0.0259 -0.0947 -0.4138 +47362TIP3 H152149 4.556 7.217 20.437 -1.2893 1.3070 1.8801 +47362TIP3 H252150 4.495 7.283 20.315 0.1277 2.6446 1.8670 +47363TIP3 OH252151 3.785 10.425 1.814 -0.1424 -0.2590 0.3252 +47363TIP3 H152152 3.880 10.422 1.825 -0.3558 -1.5243 2.5234 +47363TIP3 H252153 3.763 10.342 1.771 -0.2073 0.2938 -0.7179 +47364TIP3 OH252154 0.495 10.458 0.690 -0.0580 0.4064 0.3561 +47364TIP3 H152155 0.411 10.413 0.683 0.5232 -0.7729 0.7481 +47364TIP3 H252156 0.526 10.463 0.600 -0.1353 0.0151 0.3030 +47365TIP3 OH252157 4.048 2.648 20.949 0.0350 -0.0499 -0.2211 +47365TIP3 H152158 4.123 2.669 21.005 -1.0051 2.2303 0.4380 +47365TIP3 H252159 4.069 2.562 20.913 1.5709 -0.8442 2.2768 +47366TIP3 OH252160 11.443 11.106 21.742 -0.4407 -0.8251 -0.3313 +47366TIP3 H152161 11.452 11.026 21.794 -0.1642 0.6160 1.9504 +47366TIP3 H252162 11.359 11.094 21.696 -0.7637 -2.1193 0.5200 +47367TIP3 OH252163 1.114 9.606 0.376 0.3281 0.0381 -0.0125 +47367TIP3 H152164 1.183 9.669 0.354 0.1165 0.2450 -0.0747 +47367TIP3 H252165 1.051 9.656 0.427 -0.6681 0.2853 -1.4551 +47368TIP3 OH252166 8.943 0.435 0.043 -0.0210 0.0812 -0.3430 +47368TIP3 H152167 9.019 0.377 0.045 1.4275 1.7155 -2.8676 +47368TIP3 H252168 8.886 0.402 0.112 1.8949 -2.6736 0.0744 +47369TIP3 OH252169 2.275 6.371 3.465 0.3977 -0.0844 -0.4339 +47369TIP3 H152170 2.294 6.316 3.389 0.2055 0.2373 -0.7188 +47369TIP3 H252171 2.266 6.459 3.428 0.5697 0.1135 0.0005 +47370TIP3 OH252172 3.009 6.239 21.784 0.8158 0.3425 -0.2673 +47370TIP3 H152173 3.079 6.274 21.729 2.4766 0.1993 1.6680 +47370TIP3 H252174 3.018 6.144 21.776 1.5991 0.3101 0.8608 +47371TIP3 OH252175 2.174 8.023 2.372 0.2574 0.1288 -0.0113 +47371TIP3 H152176 2.235 7.983 2.310 -1.5032 0.6335 -2.1872 +47371TIP3 H252177 2.158 7.955 2.437 2.7209 -0.1719 0.4053 +47372TIP3 OH252178 4.874 10.489 0.646 0.0020 -0.1771 -0.3054 +47372TIP3 H152179 4.873 10.535 0.730 1.0674 0.6576 -0.7219 +47372TIP3 H252180 4.782 10.469 0.628 -0.2967 0.1876 0.7643 +47373TIP3 OH252181 1.519 8.910 1.466 -0.0763 -0.1110 0.5213 +47373TIP3 H152182 1.495 9.002 1.460 -1.1982 -0.4634 -1.4892 +47373TIP3 H252183 1.547 8.887 1.377 2.3465 -1.1899 1.4873 +47374TIP3 OH252184 11.452 7.377 20.187 0.0839 0.3689 -0.4892 +47374TIP3 H152185 11.426 7.436 20.257 1.6102 -0.1295 0.5503 +47374TIP3 H252186 11.464 7.292 20.229 1.8293 0.2353 -1.1433 +47375TIP3 OH252187 2.971 2.672 2.897 -0.2806 -0.0747 0.0150 +47375TIP3 H152188 2.997 2.764 2.895 -1.2115 0.1983 -0.0877 +47375TIP3 H252189 2.994 2.642 2.985 -3.1326 1.2449 1.3451 +47376TIP3 OH252190 9.383 3.188 20.544 0.1662 0.2669 -0.1152 +47376TIP3 H152191 9.347 3.105 20.574 1.0610 0.3166 1.1817 +47376TIP3 H252192 9.310 3.249 20.548 -0.6629 -0.5678 -1.6807 +47377TIP3 OH252193 7.130 9.975 2.737 -0.3433 0.3623 -0.8884 +47377TIP3 H152194 7.148 10.067 2.754 1.0437 0.2657 -1.7271 +47377TIP3 H252195 7.158 9.929 2.816 -1.3702 0.6825 -0.3285 +47378TIP3 OH252196 4.357 10.543 22.144 -0.2977 -0.7803 0.1572 +47378TIP3 H152197 4.292 10.610 22.125 0.3050 -0.3043 -0.2390 +47378TIP3 H252198 4.309 10.460 22.137 -1.0977 -0.3954 0.8734 +47379TIP3 OH252199 9.603 0.879 21.514 -0.1894 0.3088 0.4700 +47379TIP3 H152200 9.621 0.921 21.430 1.8335 1.3816 1.3733 +47379TIP3 H252201 9.593 0.951 21.576 -3.1593 -0.3953 0.9775 +47380TIP3 OH252202 2.476 9.140 3.958 -0.0151 -0.3862 -0.5886 +47380TIP3 H152203 2.529 9.146 4.038 -1.2654 -1.0083 0.3213 +47380TIP3 H252204 2.510 9.062 3.914 0.2685 -0.4055 -0.3463 +47381TIP3 OH252205 1.089 3.837 20.841 0.0587 -0.0611 -0.2167 +47381TIP3 H152206 1.099 3.881 20.925 -2.5646 -0.7290 0.5331 +47381TIP3 H252207 1.117 3.747 20.857 -0.1695 -0.1169 -0.1261 +47382TIP3 OH252208 8.325 2.871 0.659 0.3165 0.0211 0.0244 +47382TIP3 H152209 8.279 2.924 0.593 1.3625 -1.2257 -1.8231 +47382TIP3 H252210 8.384 2.932 0.702 -0.9388 1.0298 0.3539 +47383TIP3 OH252211 7.850 2.422 20.019 0.9686 -0.3236 0.3646 +47383TIP3 H152212 7.798 2.404 20.097 -0.5760 1.2215 -0.2570 +47383TIP3 H252213 7.883 2.511 20.031 -0.2759 0.3980 -1.2349 +47384TIP3 OH252214 2.044 7.843 21.675 0.1915 0.5153 0.4257 +47384TIP3 H152215 2.041 7.807 21.764 0.1472 1.6634 0.9124 +47384TIP3 H252216 2.013 7.772 21.619 -2.1924 0.5543 1.5829 +47385TIP3 OH252217 9.050 2.137 3.433 -0.3902 0.2381 -0.3046 +47385TIP3 H152218 9.051 2.154 3.527 -0.1053 -0.6738 -0.1332 +47385TIP3 H252219 8.961 2.160 3.405 -1.0378 -1.1092 0.5216 +47386TIP3 OH252220 8.026 7.560 22.106 -0.0052 0.2708 -0.0136 +47386TIP3 H152221 7.944 7.522 22.136 0.0252 -0.3194 -0.6605 +47386TIP3 H252222 8.000 7.631 22.047 -0.0618 1.2591 1.1508 +47387TIP3 OH252223 1.206 1.542 1.677 0.4127 -0.3960 -0.3348 +47387TIP3 H152224 1.191 1.448 1.665 0.2254 -0.2744 -1.0841 +47387TIP3 H252225 1.119 1.582 1.671 0.3775 -0.2509 0.8484 +47388TIP3 OH252226 2.114 10.693 0.640 0.1823 -0.1405 -0.4555 +47388TIP3 H152227 2.207 10.703 0.661 0.1288 -0.2540 -0.1709 +47388TIP3 H252228 2.101 10.752 0.566 0.1572 0.9720 0.4142 +47389TIP3 OH252229 7.056 3.344 2.949 0.3464 -0.4052 0.2807 +47389TIP3 H152230 6.969 3.309 2.963 -0.8104 1.3703 -1.7931 +47389TIP3 H252231 7.094 3.351 3.036 -1.5338 -1.2807 1.2227 +47390TIP3 OH252232 2.542 0.805 1.402 0.0626 0.5578 -0.0000 +47390TIP3 H152233 2.467 0.757 1.366 -0.5140 1.9979 -0.7775 +47390TIP3 H252234 2.569 0.752 1.477 -2.1928 0.3449 0.7518 +47391TIP3 OH252235 9.139 7.752 20.309 0.0299 -0.4326 -0.7854 +47391TIP3 H152236 9.123 7.659 20.290 -2.1275 -0.2439 -0.1013 +47391TIP3 H252237 9.054 7.786 20.338 1.0602 1.4742 0.1802 +47392TIP3 OH252238 6.083 8.642 0.010 0.2836 -0.3752 0.2101 +47392TIP3 H152239 6.097 8.736 0.018 0.0855 -0.2888 -0.3740 +47392TIP3 H252240 6.171 8.605 0.010 0.5335 0.0539 -2.1894 +47393TIP3 OH252241 0.814 3.895 3.255 0.2857 0.5356 0.2065 +47393TIP3 H152242 0.809 3.952 3.178 0.5321 1.8495 1.1291 +47393TIP3 H252243 0.906 3.900 3.281 0.2684 -0.1566 0.4102 +47394TIP3 OH252244 6.223 10.584 22.110 -0.2480 -0.1554 0.2358 +47394TIP3 H152245 6.167 10.648 22.067 2.0924 2.1715 0.4456 +47394TIP3 H252246 6.162 10.516 22.141 -2.4021 -0.3935 -3.8350 +47395TIP3 OH252247 2.054 5.818 19.128 0.3146 -0.3700 -0.3618 +47395TIP3 H152248 1.981 5.836 19.070 -1.0422 -0.1259 1.3358 +47395TIP3 H252249 2.132 5.843 19.078 -0.8834 1.1673 -1.5362 +47396TIP3 OH252250 4.793 0.184 21.981 -0.0317 1.1514 0.1985 +47396TIP3 H152251 4.790 0.176 21.885 1.7931 1.6875 0.0582 +47396TIP3 H252252 4.711 0.145 22.011 0.8512 -2.2682 -1.3568 +47397TIP3 OH252253 5.710 6.472 21.380 0.7253 0.3186 0.1709 +47397TIP3 H152254 5.799 6.498 21.355 1.3891 -2.6657 -1.0106 +47397TIP3 H252255 5.721 6.385 21.420 -1.6234 0.0452 0.3449 +47398TIP3 OH252256 0.803 6.321 18.317 0.0578 -0.4771 0.3080 +47398TIP3 H152257 0.763 6.240 18.285 0.7979 -1.6441 2.1997 +47398TIP3 H252258 0.749 6.347 18.391 0.9321 -0.2967 0.8971 +47399TIP3 OH252259 9.093 6.426 22.426 -0.5960 -0.0661 0.4464 +47399TIP3 H152260 9.043 6.347 22.406 -1.9839 0.8986 -0.0609 +47399TIP3 H252261 9.178 6.413 22.383 -1.2676 -0.7428 -0.7266 +47400TIP3 OH252262 5.393 7.443 2.939 -0.0950 -0.1848 0.1170 +47400TIP3 H152263 5.370 7.536 2.941 1.6436 0.2629 1.7531 +47400TIP3 H252264 5.330 7.402 2.997 -0.9015 -0.0712 -0.6476 +47401TIP3 OH252265 10.422 4.175 20.456 0.7719 0.2886 -0.0285 +47401TIP3 H152266 10.508 4.135 20.474 0.7047 0.3288 0.3893 +47401TIP3 H252267 10.426 4.260 20.500 -0.1447 -0.4441 1.5685 +47402TIP3 OH252268 7.882 8.267 21.713 0.1682 -0.2760 0.0906 +47402TIP3 H152269 7.845 8.335 21.769 -3.9529 -0.4043 -2.0907 +47402TIP3 H252270 7.841 8.186 21.744 0.7390 -0.9125 -0.7659 +47403TIP3 OH252271 8.065 3.864 0.249 0.3655 0.2836 0.3137 +47403TIP3 H152272 8.044 3.843 0.340 2.6043 -1.1007 0.5966 +47403TIP3 H252273 8.159 3.847 0.242 0.1546 -0.1354 -2.3912 +47404TIP3 OH252274 7.058 1.866 1.082 -0.1350 -0.1755 -0.3458 +47404TIP3 H152275 7.005 1.945 1.075 0.8416 0.5058 -0.2450 +47404TIP3 H252276 7.148 1.896 1.072 0.3504 -1.0913 0.9056 +47405TIP3 OH252277 3.620 7.516 3.203 0.2103 0.1622 0.6028 +47405TIP3 H152278 3.553 7.455 3.173 1.9089 -3.1662 3.0358 +47405TIP3 H252279 3.657 7.552 3.122 -0.9776 -1.9116 -0.9672 +47406TIP3 OH252280 9.929 6.144 21.273 0.4512 0.5563 0.3136 +47406TIP3 H152281 9.839 6.111 21.264 0.0137 1.2161 2.0104 +47406TIP3 H252282 9.921 6.221 21.329 1.9023 1.5576 -0.7970 +47407TIP3 OH252283 4.910 0.927 20.309 -0.0798 0.5629 -0.1510 +47407TIP3 H152284 4.868 0.904 20.226 -0.4635 1.7292 -0.3089 +47407TIP3 H252285 5.001 0.946 20.286 0.2530 -0.7381 -0.0135 +47408TIP3 OH252286 10.677 4.409 1.653 0.5367 -0.0266 -0.0859 +47408TIP3 H152287 10.638 4.456 1.578 0.3683 0.5357 0.3441 +47408TIP3 H252288 10.603 4.364 1.694 0.5677 -0.0425 -0.0466 +47409TIP3 OH252289 6.038 1.738 3.357 0.4797 -0.0129 -0.6255 +47409TIP3 H152290 6.084 1.711 3.437 -1.9772 0.6065 1.1355 +47409TIP3 H252291 6.054 1.831 3.350 0.6892 -0.0663 -0.8403 +47410TIP3 OH252292 1.789 2.436 2.384 -0.5250 -0.0276 -0.0462 +47410TIP3 H152293 1.875 2.478 2.379 -0.7228 0.3228 -0.5634 +47410TIP3 H252294 1.737 2.496 2.438 -0.9780 0.7029 -1.2687 +47411TIP3 OH252295 10.617 8.030 3.392 -0.2387 0.5039 0.0852 +47411TIP3 H152296 10.611 8.072 3.478 -0.8818 -1.0648 0.8426 +47411TIP3 H252297 10.711 8.019 3.378 -0.1523 -0.0783 1.0259 +47412TIP3 OH252298 7.944 1.312 21.465 0.0527 -0.6241 0.1552 +47412TIP3 H152299 8.039 1.304 21.453 0.1528 1.2785 -0.6406 +47412TIP3 H252300 7.927 1.266 21.547 1.2182 -3.4351 -1.0511 +47413TIP3 OH252301 11.539 8.769 1.167 0.3801 0.4970 -0.9627 +47413TIP3 H152302 11.610 8.731 1.220 -0.1471 1.4057 0.4790 +47413TIP3 H252303 11.582 8.839 1.118 0.6695 0.4261 -0.8205 +47414TIP3 OH252304 11.321 3.120 20.915 -0.1209 -0.1121 0.2546 +47414TIP3 H152305 11.311 3.199 20.861 -0.7448 0.0502 0.6066 +47414TIP3 H252306 11.406 3.084 20.888 1.1364 1.7308 1.4365 +47415TIP3 OH252307 3.439 6.980 20.236 -0.3163 0.1481 -0.2617 +47415TIP3 H152308 3.506 7.041 20.204 1.5918 -1.6744 0.0871 +47415TIP3 H252309 3.420 6.924 20.162 -0.0199 -0.5507 0.1796 +47416TIP3 OH252310 11.300 11.429 21.326 -0.0162 0.1989 -0.3153 +47416TIP3 H152311 11.323 11.458 21.414 -1.5873 -2.4621 1.1100 +47416TIP3 H252312 11.210 11.462 21.313 -0.5934 -1.1782 0.0124 +47417TIP3 OH252313 9.501 9.834 2.054 -0.6746 0.2652 0.1597 +47417TIP3 H152314 9.495 9.753 2.105 -0.6886 -1.6620 -2.6554 +47417TIP3 H252315 9.584 9.826 2.007 0.4141 3.0125 1.4474 +47418TIP3 OH252316 2.778 11.141 21.458 0.0724 -0.2321 0.2253 +47418TIP3 H152317 2.749 11.064 21.411 -0.7875 -0.0465 0.4476 +47418TIP3 H252318 2.791 11.111 21.548 -1.7175 0.1868 0.6638 +47419TIP3 OH252319 6.458 7.400 1.914 -0.1031 -0.2861 0.1419 +47419TIP3 H152320 6.538 7.354 1.941 -0.8444 -0.3539 2.4437 +47419TIP3 H252321 6.487 7.459 1.845 1.8037 -0.7827 0.4471 +47420TIP3 OH252322 5.098 8.493 2.028 -0.5711 -1.2040 -0.1263 +47420TIP3 H152323 5.052 8.518 2.108 0.4023 -0.7171 0.2999 +47420TIP3 H252324 5.070 8.558 1.963 0.4100 -0.1532 0.4522 +47421TIP3 OH252325 5.884 1.821 2.083 0.1338 -0.7107 -0.0651 +47421TIP3 H152326 5.805 1.874 2.093 -0.0634 -1.1372 0.6609 +47421TIP3 H252327 5.928 1.828 2.167 0.1138 -1.6941 0.0349 +47422TIP3 OH252328 3.112 9.808 2.780 -1.4556 -0.3600 0.7570 +47422TIP3 H152329 3.132 9.836 2.869 0.5922 0.0790 0.2249 +47422TIP3 H252330 3.086 9.887 2.735 -1.2851 -0.3512 0.6715 +47423TIP3 OH252331 3.751 8.591 21.214 0.2949 -0.0465 0.5565 +47423TIP3 H152332 3.778 8.522 21.274 1.0211 -0.0877 0.1911 +47423TIP3 H252333 3.655 8.588 21.216 0.3161 -0.5353 1.1433 +47424TIP3 OH252334 8.099 10.692 0.591 -0.2461 -0.0823 -0.0574 +47424TIP3 H152335 8.136 10.656 0.511 1.0426 -1.3199 1.0331 +47424TIP3 H252336 8.040 10.623 0.623 0.9003 -0.5598 1.1391 +47425TIP3 OH252337 7.597 9.764 2.778 0.3231 0.3950 0.0442 +47425TIP3 H152338 7.543 9.687 2.764 0.8996 -0.5516 2.4530 +47425TIP3 H252339 7.540 9.826 2.823 0.5790 0.3148 0.4888 +47426TIP3 OH252340 9.650 6.979 20.792 -0.3741 0.3364 -0.0923 +47426TIP3 H152341 9.563 7.003 20.825 0.1089 1.0450 0.7128 +47426TIP3 H252342 9.651 6.884 20.794 -0.6020 0.3479 1.3325 +47427TIP3 OH252343 6.314 0.254 1.950 0.5578 -0.4323 -0.1445 +47427TIP3 H152344 6.221 0.243 1.972 -0.0151 0.7489 -1.7384 +47427TIP3 H252345 6.360 0.198 2.012 -1.1155 0.0029 1.6301 +47428TIP3 OH252346 5.164 2.702 20.575 -0.7926 0.3299 -0.1182 +47428TIP3 H152347 5.204 2.696 20.662 -3.2943 -0.7891 1.0392 +47428TIP3 H252348 5.169 2.614 20.539 0.3895 0.8212 -1.2440 +47429TIP3 OH252349 7.488 1.246 21.326 -0.6264 -0.0918 0.3749 +47429TIP3 H152350 7.500 1.151 21.325 -2.1591 -0.3349 -2.0793 +47429TIP3 H252351 7.395 1.259 21.308 0.0443 1.8683 -2.2695 +47430TIP3 OH252352 6.257 2.192 -0.002 -0.5097 -0.2098 0.4191 +47430TIP3 H152353 6.246 2.172 0.091 1.7397 0.9533 1.0080 +47430TIP3 H252354 6.227 2.283 -0.010 0.8106 0.2475 0.3911 +47431TIP3 OH252355 1.558 9.765 2.345 -0.3274 -0.6263 0.1021 +47431TIP3 H152356 1.615 9.693 2.317 -1.4735 -1.9857 1.1531 +47431TIP3 H252357 1.479 9.754 2.294 -0.5738 -0.2108 0.3907 +47432TIP3 OH252358 4.737 4.481 20.213 -0.3817 -0.1259 -0.5382 +47432TIP3 H152359 4.767 4.540 20.282 -0.9294 -0.6708 0.1796 +47432TIP3 H252360 4.776 4.516 20.133 4.2189 -2.0808 0.5368 +47433TIP3 OH252361 9.915 3.865 19.511 0.1937 -0.1452 0.0073 +47433TIP3 H152362 9.928 3.951 19.471 0.2875 0.2002 0.7611 +47433TIP3 H252363 9.900 3.884 19.604 -0.5608 -0.8857 0.0533 +47434TIP3 OH252364 11.132 8.195 19.129 0.1806 -0.3500 -0.1764 +47434TIP3 H152365 11.081 8.251 19.187 -1.6445 -0.7431 -1.3561 +47434TIP3 H252366 11.201 8.252 19.094 -0.3639 0.5847 0.2570 +47435TIP3 OH252367 1.124 7.783 3.170 0.6230 -0.4170 0.2749 +47435TIP3 H152368 1.139 7.877 3.163 0.7193 -0.5239 -1.5484 +47435TIP3 H252369 1.063 7.773 3.243 -1.2990 1.2976 -0.9792 +47436TIP3 OH252370 10.576 6.003 2.727 -0.7103 -0.2138 0.2900 +47436TIP3 H152371 10.586 6.004 2.823 -0.6393 -0.1035 0.2825 +47436TIP3 H252372 10.483 6.017 2.712 -0.7448 -0.3760 0.3465 +47437TIP3 OH252373 5.348 8.780 21.843 -0.5692 0.2227 -0.2650 +47437TIP3 H152374 5.286 8.714 21.874 -0.7276 1.0142 1.1960 +47437TIP3 H252375 5.306 8.863 21.863 0.9861 0.7800 0.8969 +47438TIP3 OH252376 2.914 9.290 2.872 0.1573 -0.5631 -0.3608 +47438TIP3 H152377 2.907 9.260 2.782 0.7122 3.4296 -1.9196 +47438TIP3 H252378 2.823 9.308 2.898 0.1670 0.6757 -1.1096 +47439TIP3 OH252379 8.807 3.709 14.831 -0.1331 0.1545 0.1201 +47439TIP3 H152380 8.770 3.621 14.840 -0.0894 -0.1239 -1.8539 +47439TIP3 H252381 8.901 3.696 14.831 -0.1212 0.2395 0.1465 +47440TIP3 OH252382 1.159 9.320 19.371 -0.0220 -0.0006 0.0315 +47440TIP3 H152383 1.155 9.412 19.343 1.0725 -0.4719 -1.9055 +47440TIP3 H252384 1.199 9.323 19.458 1.0454 1.3079 -0.4724 +47441TIP3 OH252385 0.084 9.067 21.763 -0.4115 0.1262 -0.1133 +47441TIP3 H152386 0.063 9.083 21.855 -2.7326 -1.2721 -0.2917 +47441TIP3 H252387 0.167 9.019 21.765 -0.4358 0.1001 1.2618 +47442TIP3 OH252388 10.441 9.698 0.851 0.3977 -0.1183 0.3887 +47442TIP3 H152389 10.422 9.604 0.855 1.1767 -0.4260 -1.5606 +47442TIP3 H252390 10.360 9.741 0.877 -1.0283 -1.3697 -1.6757 +47443TIP3 OH252391 0.095 10.717 19.527 -0.2326 -0.3149 -0.3302 +47443TIP3 H152392 0.030 10.787 19.526 0.7565 0.7510 -3.7520 +47443TIP3 H252393 0.045 10.638 19.548 -2.4049 0.6344 -1.6002 +47444TIP3 OH252394 11.531 1.050 1.340 0.5597 0.8565 0.0709 +47444TIP3 H152395 11.616 1.005 1.336 0.0309 -0.1834 0.1069 +47444TIP3 H252396 11.496 1.026 1.426 0.0036 0.8528 -0.1559 +47445TIP3 OH252397 4.534 7.938 13.011 -0.3728 -0.2371 -0.3595 +47445TIP3 H152398 4.605 8.001 12.994 -0.2144 -0.0642 0.8471 +47445TIP3 H252399 4.476 7.948 12.937 0.5339 0.0984 -1.0494 +47446TIP3 OH252400 9.956 3.935 2.161 0.1116 -0.0736 -0.3673 +47446TIP3 H152401 9.870 3.925 2.203 0.6703 -1.3755 0.5232 +47446TIP3 H252402 9.960 4.027 2.136 -1.6259 -0.0346 -0.6114 +47447TIP3 OH252403 5.050 11.352 1.078 -0.5605 -0.5160 0.2338 +47447TIP3 H152404 5.065 11.443 1.052 -1.2677 -0.5667 -0.3581 +47447TIP3 H252405 5.104 11.341 1.157 -1.6839 0.8900 1.2570 +47448TIP3 OH252406 10.443 6.129 20.999 0.4861 -0.5367 -0.0487 +47448TIP3 H152407 10.423 6.179 20.920 -1.9700 1.0088 1.4196 +47448TIP3 H252408 10.512 6.180 21.042 -1.9023 1.8067 1.3700 +47449TIP3 OH252409 11.425 6.572 19.665 -0.2583 -0.4466 0.5802 +47449TIP3 H152410 11.425 6.553 19.571 -2.0832 1.5206 0.1243 +47449TIP3 H252411 11.476 6.653 19.673 -1.1707 0.0871 1.1068 +47450TIP3 OH252412 6.376 6.707 21.065 -0.2534 -0.0298 0.7729 +47450TIP3 H152413 6.336 6.793 21.078 -0.2950 0.3074 -1.2514 +47450TIP3 H252414 6.470 6.725 21.059 0.0033 -0.4797 2.8288 +47451TIP3 OH252415 6.336 1.003 20.631 -0.6020 0.3537 -0.2107 +47451TIP3 H152416 6.309 1.088 20.667 -1.3518 -0.0756 0.2768 +47451TIP3 H252417 6.295 0.999 20.545 -0.0743 0.7289 -0.4890 +47452TIP3 OH252418 8.921 9.579 1.793 0.0049 -0.1046 -0.3543 +47452TIP3 H152419 8.999 9.532 1.763 0.4829 0.5753 -0.2103 +47452TIP3 H252420 8.895 9.633 1.719 -1.1902 -1.3613 -0.9012 +47453TIP3 OH252421 2.505 1.256 0.245 -0.0079 0.5042 -0.2898 +47453TIP3 H152422 2.582 1.291 0.290 -0.0067 0.0619 0.0729 +47453TIP3 H252423 2.529 1.165 0.226 -0.3021 0.4708 -0.4988 +47454TIP3 OH252424 5.980 8.260 0.485 0.1037 0.2141 -0.2026 +47454TIP3 H152425 5.939 8.229 0.566 0.1900 0.0544 -0.2195 +47454TIP3 H252426 5.952 8.197 0.418 0.8874 -0.2648 -0.0963 +47455TIP3 OH252427 8.516 11.377 15.016 0.1942 0.6976 0.3505 +47455TIP3 H152428 8.593 11.419 15.054 -0.1046 2.5927 -0.9795 +47455TIP3 H252429 8.537 11.283 15.017 2.9519 1.1929 -0.8454 +47456TIP3 OH252430 3.544 1.139 20.970 0.7432 -0.1957 0.6108 +47456TIP3 H152431 3.460 1.141 21.015 0.4785 0.0838 0.1123 +47456TIP3 H252432 3.552 1.051 20.935 0.6986 -0.2503 0.7413 +47457TIP3 OH252433 9.216 5.389 3.088 -0.2787 -0.0945 0.2662 +47457TIP3 H152434 9.238 5.478 3.116 -1.1259 0.4280 -0.6637 +47457TIP3 H252435 9.134 5.398 3.040 0.1038 -1.2353 -0.6611 +47458TIP3 OH252436 3.340 10.675 3.318 -0.0548 0.0973 0.8575 +47458TIP3 H152437 3.404 10.635 3.258 1.8972 1.9272 1.5984 +47458TIP3 H252438 3.321 10.606 3.382 -1.5925 -1.6379 -1.3171 +47459TIP3 OH252439 6.833 0.138 1.110 -0.3544 -0.7745 0.1237 +47459TIP3 H152440 6.796 0.084 1.180 -2.9756 0.6843 0.0188 +47459TIP3 H252441 6.759 0.152 1.050 0.9786 0.6008 -1.2834 +47460TIP3 OH252442 4.338 8.451 21.281 -0.0116 0.4678 0.1612 +47460TIP3 H152443 4.312 8.516 21.216 -2.3562 -0.6373 -0.0917 +47460TIP3 H252444 4.383 8.383 21.231 -0.1529 0.5049 -0.0157 +47461TIP3 OH252445 8.560 7.934 20.897 -0.2787 0.1984 0.1818 +47461TIP3 H152446 8.648 7.916 20.864 0.1519 -1.6334 2.1087 +47461TIP3 H252447 8.502 7.915 20.823 0.7311 -2.1762 -0.0964 +47462TIP3 OH252448 10.457 2.968 0.976 -0.1900 0.0282 0.4514 +47462TIP3 H152449 10.456 2.952 1.071 -0.6719 0.9624 0.6212 +47462TIP3 H252450 10.461 2.881 0.937 0.3914 -0.3615 1.3308 +47463TIP3 OH252451 10.319 7.510 0.645 -0.6054 -0.2013 -0.2815 +47463TIP3 H152452 10.346 7.468 0.727 -1.2735 -0.9867 -0.4598 +47463TIP3 H252453 10.355 7.599 0.652 0.3108 -0.5978 0.3662 +47464TIP3 OH252454 4.997 5.285 21.695 0.5274 -0.0475 -0.0227 +47464TIP3 H152455 4.975 5.370 21.659 0.6904 -0.2905 -0.7129 +47464TIP3 H252456 4.940 5.224 21.648 2.1403 -0.6072 -1.3510 +47465TIP3 OH252457 0.208 0.460 21.757 -0.0132 -0.1098 -0.3714 +47465TIP3 H152458 0.235 0.494 21.671 0.0659 -0.8984 -0.6711 +47465TIP3 H252459 0.250 0.374 21.763 -2.2580 -1.3207 -0.7793 +47466TIP3 OH252460 8.112 8.129 0.684 -0.1484 -0.3483 0.0959 +47466TIP3 H152461 8.071 8.046 0.709 1.1547 -1.4818 -1.2685 +47466TIP3 H252462 8.196 8.102 0.645 0.3912 1.6385 -0.1978 +47467TIP3 OH252463 0.634 4.066 20.568 -0.1637 -0.2503 -0.4388 +47467TIP3 H152464 0.556 4.115 20.543 -0.7180 -0.3774 0.9864 +47467TIP3 H252465 0.677 4.121 20.633 -0.0985 -1.0551 0.2153 +47468TIP3 OH252466 9.567 3.700 0.998 0.6025 -0.4813 -0.2189 +47468TIP3 H152467 9.541 3.720 0.908 -0.2118 0.3918 0.1907 +47468TIP3 H252468 9.650 3.652 0.989 0.8838 0.1885 -1.3972 +47469TIP3 OH252469 4.376 4.892 2.766 -0.4714 0.0549 -0.7655 +47469TIP3 H152470 4.353 4.962 2.705 0.4944 -0.4617 -1.7545 +47469TIP3 H252471 4.429 4.831 2.714 0.6951 -0.2223 0.6843 +47470TIP3 OH252472 7.218 8.696 21.508 0.5648 -0.4254 -0.5381 +47470TIP3 H152473 7.216 8.704 21.603 1.2872 -0.3654 -0.5199 +47470TIP3 H252474 7.131 8.663 21.485 -1.4981 4.0409 -0.3135 +47471TIP3 OH252475 5.834 7.428 22.327 -0.3140 0.1428 -0.2505 +47471TIP3 H152476 5.821 7.333 22.326 0.1674 0.0467 1.0459 +47471TIP3 H252477 5.900 7.442 22.395 -0.8601 1.4697 0.0149 +47472TIP3 OH252478 11.534 5.786 1.966 -0.0304 -0.1653 0.3891 +47472TIP3 H152479 11.519 5.880 1.960 0.4897 -0.0787 0.4046 +47472TIP3 H252480 11.620 5.773 1.926 -0.0552 -0.6166 0.4800 +47473TIP3 OH252481 11.196 8.523 21.410 -0.1173 0.1962 0.2784 +47473TIP3 H152482 11.115 8.486 21.375 0.3385 -1.9472 1.3121 +47473TIP3 H252483 11.261 8.511 21.341 -0.4520 1.1331 -0.2193 +47474TIP3 OH252484 3.889 9.686 20.238 0.7254 -0.2074 0.4485 +47474TIP3 H152485 3.881 9.591 20.253 1.9717 -0.6293 -1.2728 +47474TIP3 H252486 3.976 9.708 20.269 -0.2828 0.8604 2.7839 +47475TIP3 OH252487 8.627 1.034 20.351 0.3318 -0.8000 -0.1924 +47475TIP3 H152488 8.534 1.015 20.342 0.4735 -1.1851 -1.0058 +47475TIP3 H252489 8.669 0.947 20.355 0.7171 -0.6476 -0.7023 +47476TIP3 OH252490 5.813 7.648 18.165 -0.2846 0.5284 -0.2552 +47476TIP3 H152491 5.783 7.576 18.221 0.5379 0.6538 0.3761 +47476TIP3 H252492 5.873 7.698 18.221 0.3262 0.8307 -1.1595 +47477TIP3 OH252493 0.198 8.062 0.964 0.2402 0.2709 -0.3101 +47477TIP3 H152494 0.271 8.118 0.938 0.9818 -0.9657 -1.0066 +47477TIP3 H252495 0.239 7.995 1.020 -0.6111 0.3767 0.4642 +47478TIP3 OH252496 9.672 5.626 22.340 0.4891 -0.3380 0.6610 +47478TIP3 H152497 9.759 5.657 22.312 0.7155 -0.4966 1.1758 +47478TIP3 H252498 9.646 5.688 22.408 -0.7076 0.9270 -0.8773 +47479TIP3 OH252499 0.961 5.118 19.599 -0.0671 0.4750 -0.1108 +47479TIP3 H152500 0.970 5.121 19.503 1.2033 0.6340 0.0067 +47479TIP3 H252501 0.951 5.210 19.624 -2.1741 0.3358 -0.2137 +47480TIP3 OH252502 4.233 8.668 21.141 -0.1641 -0.0181 -0.1483 +47480TIP3 H152503 4.145 8.687 21.107 0.3409 0.8846 -0.9871 +47480TIP3 H252504 4.254 8.743 21.196 1.0160 0.9366 -1.8311 +47481TIP3 OH252505 8.500 5.163 1.929 0.1465 -0.3651 -0.2907 +47481TIP3 H152506 8.460 5.250 1.928 0.5850 -0.1733 -1.0889 +47481TIP3 H252507 8.440 5.109 1.878 -1.8052 -1.3146 2.7106 +47482TIP3 OH252508 10.807 7.924 19.797 0.0055 0.4658 0.0926 +47482TIP3 H152509 10.874 7.890 19.856 -0.7940 1.1178 1.4178 +47482TIP3 H252510 10.775 7.847 19.749 1.5195 0.1189 -0.4089 +47483TIP3 OH252511 9.561 4.006 19.182 -0.0613 0.2511 -0.4356 +47483TIP3 H152512 9.651 4.009 19.151 0.3749 -0.1443 0.7376 +47483TIP3 H252513 9.515 3.949 19.120 0.3814 0.7932 -1.2803 +47484TIP3 OH252514 4.317 9.631 3.022 -0.5627 -0.5196 0.3464 +47484TIP3 H152515 4.279 9.549 3.055 -0.7215 -0.4648 0.3006 +47484TIP3 H252516 4.324 9.687 3.098 0.7994 -1.0455 0.6397 +47485TIP3 OH252517 5.109 5.315 1.328 -0.1356 -0.1083 0.2290 +47485TIP3 H152518 5.061 5.277 1.402 0.9981 0.3881 1.2603 +47485TIP3 H252519 5.064 5.281 1.250 -1.0333 -1.0797 1.1328 +47486TIP3 OH252520 8.317 9.994 2.500 -0.1460 0.0682 -0.0563 +47486TIP3 H152521 8.314 9.911 2.548 0.5800 0.1226 0.0931 +47486TIP3 H252522 8.243 10.044 2.534 -1.7208 -1.2165 -1.4607 +47487TIP3 OH252523 10.151 0.702 21.626 -0.3172 -0.4020 -0.4981 +47487TIP3 H152524 10.057 0.709 21.613 -0.4649 -0.3386 0.5012 +47487TIP3 H252525 10.171 0.611 21.604 -0.5486 -0.3236 -1.0453 +47488TIP3 OH252526 9.032 7.497 20.206 0.3013 0.0358 0.3069 +47488TIP3 H152527 9.099 7.458 20.150 -0.7295 1.3305 -1.9477 +47488TIP3 H252528 9.003 7.424 20.261 1.9296 -1.0992 -0.2275 +47489TIP3 OH252529 1.053 7.580 22.239 -0.0615 0.4158 0.0170 +47489TIP3 H152530 1.007 7.626 22.309 -0.7075 1.6269 -1.1518 +47489TIP3 H252531 1.144 7.609 22.248 -0.0753 0.3125 0.5347 +47490TIP3 OH252532 9.554 11.365 -0.038 0.1436 -0.1148 0.1982 +47490TIP3 H152533 9.538 11.421 0.038 0.5297 0.3242 -0.0388 +47490TIP3 H252534 9.579 11.280 -0.000 0.5190 0.1545 0.5582 +47491TIP3 OH252535 7.685 7.470 19.734 -0.3043 -0.1210 0.6558 +47491TIP3 H152536 7.737 7.532 19.684 -0.8821 0.5292 0.8389 +47491TIP3 H252537 7.746 7.432 19.797 0.3337 -0.6490 -0.2559 +47492TIP3 OH252538 8.299 11.010 2.081 0.6724 -0.5951 -0.8058 +47492TIP3 H152539 8.271 10.974 2.165 2.1878 -1.2674 -0.5684 +47492TIP3 H252540 8.339 10.936 2.035 -0.5427 -0.3536 -2.3343 +47493TIP3 OH252541 10.111 11.154 20.729 0.2695 -0.0844 0.1711 +47493TIP3 H152542 10.151 11.215 20.790 0.9425 -0.8442 0.5095 +47493TIP3 H252543 10.019 11.180 20.725 0.5674 1.0165 0.2059 +47494TIP3 OH252544 3.818 8.167 18.822 -0.4274 -0.3929 0.2178 +47494TIP3 H152545 3.783 8.096 18.769 -0.9697 0.1695 -0.2028 +47494TIP3 H252546 3.888 8.204 18.768 0.0453 -0.7782 0.5571 +47495TIP3 OH252547 0.263 1.954 20.630 -0.2514 -0.7277 -0.4712 +47495TIP3 H152548 0.335 2.017 20.624 -1.1670 0.2036 -3.2065 +47495TIP3 H252549 0.197 1.998 20.683 0.6937 -1.1378 1.1159 +47496TIP3 OH252550 1.203 8.934 0.908 -0.0282 0.2771 -0.3297 +47496TIP3 H152551 1.208 9.000 0.977 0.6286 -0.6129 0.4998 +47496TIP3 H252552 1.207 8.851 0.954 2.6634 -0.3687 -1.5680 +47497TIP3 OH252553 2.338 1.971 2.432 0.0699 0.3829 0.2939 +47497TIP3 H152554 2.252 1.938 2.457 -0.1234 -0.9031 -1.8394 +47497TIP3 H252555 2.396 1.945 2.504 -0.8439 -1.1262 0.5147 +47498TIP3 OH252556 10.168 1.468 22.144 0.1456 -0.1447 -0.2284 +47498TIP3 H152557 10.208 1.498 22.062 0.8400 -0.4989 -0.0201 +47498TIP3 H252558 10.119 1.545 22.175 -0.8202 -0.2580 -1.3931 +47499TIP3 OH252559 10.320 5.531 3.240 -0.1336 0.3234 0.1368 +47499TIP3 H152560 10.337 5.568 3.326 0.7786 1.1031 -0.3623 +47499TIP3 H252561 10.343 5.439 3.248 0.3241 0.4778 0.6131 +47500TIP3 OH252562 3.460 2.878 19.451 -0.4847 -0.5784 -0.1185 +47500TIP3 H152563 3.431 2.969 19.451 0.1627 -0.3626 0.4734 +47500TIP3 H252564 3.396 2.833 19.397 -0.7558 0.2467 -0.5068 +47501TIP3 OH252565 8.012 11.209 1.166 0.0193 -0.1763 0.8381 +47501TIP3 H152566 7.973 11.296 1.157 1.3436 0.2933 -1.0297 +47501TIP3 H252567 7.938 11.149 1.159 -0.5518 0.6946 -2.1566 +47502TIP3 OH252568 6.664 8.345 20.955 -0.9150 -0.1863 -0.0268 +47502TIP3 H152569 6.572 8.365 20.936 -0.8041 1.0293 0.6030 +47502TIP3 H252570 6.709 8.429 20.945 -0.0551 -0.5486 0.7150 +47503TIP3 OH252571 0.917 5.936 1.857 -0.0920 -0.3339 0.2282 +47503TIP3 H152572 0.997 5.920 1.907 1.5298 -0.4169 -2.2453 +47503TIP3 H252573 0.911 6.032 1.852 -0.9872 -0.2844 1.5800 +47504TIP3 OH252574 8.349 7.155 21.477 -0.1352 0.2779 0.3254 +47504TIP3 H152575 8.418 7.213 21.446 0.4933 -0.7549 -0.2619 +47504TIP3 H252576 8.394 7.073 21.497 -0.9650 0.0685 1.3897 +47505TIP3 OH252577 11.430 4.272 2.637 0.0714 -0.3062 0.0866 +47505TIP3 H152578 11.504 4.326 2.610 0.3145 -0.8256 -0.2934 +47505TIP3 H252579 11.457 4.233 2.720 -0.1036 0.1517 0.3598 +47506TIP3 OH252580 3.199 9.661 20.371 -0.3357 -0.5186 -0.2534 +47506TIP3 H152581 3.133 9.598 20.340 -1.4263 0.3383 0.2314 +47506TIP3 H252582 3.249 9.684 20.293 0.4808 -2.4198 -0.3291 +47507TIP3 OH252583 9.826 4.948 21.478 0.3053 0.1518 -0.0424 +47507TIP3 H152584 9.878 4.944 21.398 0.3987 -2.2847 0.0403 +47507TIP3 H252585 9.767 5.022 21.466 -0.6755 -0.9677 -3.0108 +47508TIP3 OH252586 4.448 6.354 0.241 0.2707 0.3055 0.4873 +47508TIP3 H152587 4.460 6.426 0.179 1.7140 1.2613 1.8002 +47508TIP3 H252588 4.405 6.393 0.317 -0.5060 -0.6102 0.5423 +47509TIP3 OH252589 8.308 5.734 20.697 -0.5757 -0.1793 0.2565 +47509TIP3 H152590 8.351 5.798 20.754 -0.0202 0.6705 -1.0893 +47509TIP3 H252591 8.219 5.768 20.687 -0.6571 -0.2979 0.5652 +47510TIP3 OH252592 10.678 4.116 21.065 -0.1954 0.1073 -0.0747 +47510TIP3 H152593 10.664 4.034 21.018 -1.2469 -0.4294 1.1001 +47510TIP3 H252594 10.704 4.089 21.153 -2.1803 0.9301 0.8430 +47511TIP3 OH252595 10.807 9.232 19.391 0.1523 0.2668 0.7380 +47511TIP3 H152596 10.817 9.179 19.312 -0.3222 -1.0179 1.5229 +47511TIP3 H252597 10.878 9.203 19.449 0.6599 1.3804 0.7162 +47512TIP3 OH252598 0.112 9.048 20.084 0.3709 -0.0513 0.4161 +47512TIP3 H152599 0.108 9.139 20.114 -2.0931 0.0711 -0.0859 +47512TIP3 H252600 0.089 9.053 19.991 0.6191 -1.1422 0.2872 +47513TIP3 OH252601 2.380 4.879 2.970 -0.2209 -0.0646 0.0503 +47513TIP3 H152602 2.299 4.831 2.957 -0.4270 -0.1155 1.3430 +47513TIP3 H252603 2.405 4.860 3.061 0.7758 0.6322 -0.0554 +47514TIP3 OH252604 0.897 0.282 0.341 0.2066 0.0878 -0.2487 +47514TIP3 H152605 0.829 0.306 0.404 0.3603 0.7234 -0.3145 +47514TIP3 H252606 0.859 0.303 0.255 0.3932 0.2169 -0.3009 +47515TIP3 OH252607 4.459 8.477 21.735 -0.4143 -0.0153 -0.3753 +47515TIP3 H152608 4.391 8.488 21.802 -1.8421 -2.8493 -1.1869 +47515TIP3 H252609 4.535 8.524 21.769 -2.6797 3.2478 0.6488 +47516TIP3 OH252610 1.370 8.664 2.295 0.0585 -0.5648 0.0447 +47516TIP3 H152611 1.421 8.633 2.370 -0.3936 -1.4961 -0.0274 +47516TIP3 H252612 1.415 8.627 2.219 -0.3205 -0.8177 -0.0586 +47517TIP3 OH252613 7.645 8.850 21.325 0.1558 0.2357 0.1534 +47517TIP3 H152614 7.645 8.855 21.421 0.0969 -0.2504 0.1824 +47517TIP3 H252615 7.565 8.801 21.304 0.2257 0.2476 -0.1412 +47518TIP3 OH252616 0.833 0.288 19.957 0.2362 -0.5749 0.4682 +47518TIP3 H152617 0.738 0.278 19.963 0.0805 0.9123 0.8129 +47518TIP3 H252618 0.867 0.228 20.023 -0.6505 1.2109 2.7237 +47519TIP3 OH252619 6.305 7.740 2.660 0.3026 0.7314 -0.0849 +47519TIP3 H152620 6.374 7.769 2.720 1.0334 1.2657 -1.1445 +47519TIP3 H252621 6.224 7.751 2.710 1.0083 -0.4522 1.3935 +47520TIP3 OH252622 1.261 4.363 22.194 -0.2333 -0.0961 0.6938 +47520TIP3 H152623 1.271 4.458 22.205 -1.7583 0.2602 -0.6244 +47520TIP3 H252624 1.172 4.345 22.223 -1.3532 -0.4370 -2.5687 +47521TIP3 OH252625 6.397 3.298 21.869 0.1223 0.6450 0.1382 +47521TIP3 H152626 6.353 3.219 21.839 1.5244 0.1359 -0.6819 +47521TIP3 H252627 6.382 3.362 21.799 -0.3483 0.8611 0.4366 +47522TIP3 OH252628 4.897 -0.006 22.186 0.4935 0.1379 0.0143 +47522TIP3 H152629 4.904 0.052 22.261 -0.1313 0.3672 -0.0969 +47522TIP3 H252630 4.893 0.052 22.110 -3.0392 0.1661 0.0729 +47523TIP3 OH252631 6.942 9.126 19.806 0.2040 0.2431 0.6959 +47523TIP3 H152632 6.898 9.149 19.724 1.0672 2.2737 0.7501 +47523TIP3 H252633 7.031 9.104 19.780 0.5827 1.2477 1.1037 +47524TIP3 OH252634 1.676 5.469 3.756 0.1849 -0.6043 0.2428 +47524TIP3 H152635 1.654 5.426 3.673 -0.6204 1.0357 -0.4437 +47524TIP3 H252636 1.596 5.515 3.781 0.9740 0.4137 0.9668 +47525TIP3 OH252637 4.836 5.784 22.267 0.1712 0.2083 -0.3089 +47525TIP3 H152638 4.838 5.828 22.352 0.2222 -0.3937 0.0104 +47525TIP3 H252639 4.914 5.815 22.222 0.3222 0.2753 -0.0029 +47526TIP3 OH252640 10.701 0.902 19.513 0.1632 0.1697 0.0855 +47526TIP3 H152641 10.679 0.984 19.559 1.4081 -1.0451 3.1076 +47526TIP3 H252642 10.796 0.892 19.526 -0.0388 -1.9761 0.2570 +47527TIP3 OH252643 1.748 9.123 2.821 -0.3069 0.0710 -0.3343 +47527TIP3 H152644 1.822 9.137 2.880 -0.8354 -1.4526 0.7550 +47527TIP3 H252645 1.768 9.177 2.744 1.1575 0.8922 0.5805 +47528TIP3 OH252646 1.859 10.011 0.134 0.3165 0.0697 -0.2169 +47528TIP3 H152647 1.910 10.060 0.199 -1.8160 0.4623 1.2782 +47528TIP3 H252648 1.924 9.965 0.082 2.2210 1.3389 0.9103 +47529TIP3 OH252649 3.442 8.634 19.771 -0.0585 0.3549 0.1832 +47529TIP3 H152650 3.457 8.715 19.819 -1.9084 0.6115 0.3803 +47529TIP3 H252651 3.403 8.575 19.836 0.9213 -0.5820 -0.0534 +47530TIP3 OH252652 7.985 5.152 20.869 0.3465 -0.0027 0.1412 +47530TIP3 H152653 8.008 5.194 20.786 -2.1422 2.3961 0.5471 +47530TIP3 H252654 7.924 5.082 20.844 -0.8784 1.1045 -0.0642 +47531TIP3 OH252655 6.381 9.255 1.722 -0.0372 0.1686 0.2491 +47531TIP3 H152656 6.458 9.282 1.773 -0.9342 -0.0600 1.7891 +47531TIP3 H252657 6.325 9.211 1.786 -0.6478 -1.2796 -1.2342 +47532TIP3 OH252658 9.484 0.298 3.839 0.0451 -0.7168 -0.4339 +47532TIP3 H152659 9.563 0.349 3.857 -0.3336 0.3103 -1.5618 +47532TIP3 H252660 9.509 0.208 3.858 1.2794 -0.3309 -0.1232 +47533TIP3 OH252661 11.057 7.100 20.504 0.2459 0.2539 -0.0159 +47533TIP3 H152662 11.114 7.048 20.447 -0.1107 -0.4333 0.2521 +47533TIP3 H252663 11.047 7.047 20.583 -2.9079 -0.9280 -1.0538 +47534TIP3 OH252664 10.037 1.469 2.324 -0.2172 -0.0011 -0.1291 +47534TIP3 H152665 10.060 1.550 2.278 1.9758 0.1934 1.1881 +47534TIP3 H252666 10.112 1.411 2.308 -1.3812 -1.4986 -0.3424 +47535TIP3 OH252667 1.048 6.530 19.800 0.1852 0.2945 -0.5826 +47535TIP3 H152668 1.139 6.505 19.812 0.7898 1.5471 -2.2033 +47535TIP3 H252669 1.015 6.471 19.732 -0.5242 -0.7710 0.6413 +47536TIP3 OH252670 9.531 9.061 2.673 0.0687 0.2863 -0.7304 +47536TIP3 H152671 9.451 9.010 2.685 1.0035 -1.0140 0.1663 +47536TIP3 H252672 9.500 9.152 2.663 -1.5117 -0.2028 -0.5667 +47537TIP3 OH252673 10.641 1.833 21.892 -0.1626 0.4830 0.2029 +47537TIP3 H152674 10.601 1.784 21.965 -0.1553 -0.3009 -0.3060 +47537TIP3 H252675 10.695 1.899 21.935 0.5238 -0.5149 0.9407 +47538TIP3 OH252676 4.360 10.326 21.299 -0.3816 0.6572 0.1540 +47538TIP3 H152677 4.385 10.235 21.284 -1.3804 0.3330 0.3577 +47538TIP3 H252678 4.442 10.375 21.292 0.2189 -0.2899 0.3388 +47539TIP3 OH252679 4.968 3.042 21.570 0.2269 0.2036 -0.3905 +47539TIP3 H152680 4.901 3.070 21.633 -0.3709 0.2573 -1.0299 +47539TIP3 H252681 4.977 2.948 21.585 -0.0371 0.1853 -0.3323 +47540TIP3 OH252682 4.759 8.587 19.793 0.2027 -0.0825 0.6906 +47540TIP3 H152683 4.852 8.581 19.817 0.2599 0.9445 0.8047 +47540TIP3 H252684 4.759 8.630 19.707 -0.1453 -0.5058 0.4804 +47541TIP3 OH252685 5.749 3.941 21.398 0.3298 0.5241 -0.1312 +47541TIP3 H152686 5.667 3.947 21.447 0.4039 0.3607 0.0167 +47541TIP3 H252687 5.740 3.861 21.346 0.8928 -0.1992 0.8331 +47542TIP3 OH252688 3.359 5.577 19.312 -0.6409 0.3195 0.0586 +47542TIP3 H152689 3.426 5.609 19.251 -0.8987 1.5408 0.3968 +47542TIP3 H252690 3.304 5.520 19.259 -0.7258 1.1843 -0.8204 +47543TIP3 OH252691 1.572 3.867 1.695 0.7316 0.3475 -0.1637 +47543TIP3 H152692 1.614 3.814 1.627 0.8421 -0.3358 0.4374 +47543TIP3 H252693 1.577 3.815 1.774 -1.4734 0.1152 -0.0942 +47544TIP3 OH252694 3.767 9.072 21.703 0.1277 -0.0543 0.4453 +47544TIP3 H152695 3.746 9.088 21.795 0.1435 0.3821 0.3762 +47544TIP3 H252696 3.730 9.147 21.657 1.3717 0.4759 0.2606 +47545TIP3 OH252697 4.729 0.677 2.316 -0.1102 -0.0402 -0.0529 +47545TIP3 H152698 4.791 0.614 2.279 2.7634 2.7576 -0.4927 +47545TIP3 H252699 4.692 0.632 2.392 0.7911 -2.6485 -1.0420 +47546TIP3 OH252700 8.675 10.106 19.460 -0.2845 -0.1144 0.1728 +47546TIP3 H152701 8.749 10.163 19.481 -0.7473 1.2047 -1.5129 +47546TIP3 H252702 8.637 10.083 19.545 -0.4586 2.6460 0.9407 +47547TIP3 OH252703 0.778 8.878 18.787 -0.2601 0.8942 0.0276 +47547TIP3 H152704 0.827 8.804 18.822 1.2630 0.8646 -1.9900 +47547TIP3 H252705 0.728 8.842 18.713 -0.2367 1.6768 -0.3832 +47548TIP3 OH252706 0.525 4.810 21.919 -0.5721 0.0152 0.4716 +47548TIP3 H152707 0.454 4.754 21.888 0.4622 -1.0096 -0.1326 +47548TIP3 H252708 0.581 4.751 21.970 1.7150 -0.1330 -1.9532 +47549TIP3 OH252709 4.262 9.838 3.180 0.5406 -0.1502 0.0256 +47549TIP3 H152710 4.313 9.852 3.260 0.6832 -1.5551 0.2114 +47549TIP3 H252711 4.253 9.925 3.141 3.5193 0.1165 -0.2731 +47550TIP3 OH252712 4.690 7.066 1.561 -0.1471 -0.2780 -0.2345 +47550TIP3 H152713 4.597 7.076 1.583 0.1728 1.1913 0.5655 +47550TIP3 H252714 4.732 7.144 1.599 1.6775 -1.7473 0.9284 +47551TIP3 OH252715 2.931 7.377 1.963 0.4420 -0.0906 0.1519 +47551TIP3 H152716 2.885 7.300 1.931 1.2078 -0.6932 0.4904 +47551TIP3 H252717 2.930 7.368 2.059 -1.2283 1.3503 0.3334 +47552TIP3 OH252718 7.150 10.556 21.558 -0.0304 -0.0909 -0.2986 +47552TIP3 H152719 7.203 10.491 21.604 0.0708 0.5678 0.5276 +47552TIP3 H252720 7.060 10.530 21.578 -0.0806 -1.4534 -2.0352 +47553TIP3 OH252721 0.557 9.547 22.402 -0.0670 0.2237 -0.4884 +47553TIP3 H152722 0.470 9.586 22.406 -0.0039 0.5983 -2.1448 +47553TIP3 H252723 0.599 9.588 22.326 1.3405 -0.3810 -0.0699 +47554TIP3 OH252724 0.217 5.120 18.889 -0.2400 0.6349 0.0507 +47554TIP3 H152725 0.222 5.030 18.857 -2.0642 0.2840 0.6664 +47554TIP3 H252726 0.180 5.170 18.817 0.7817 0.9175 -0.2932 +47555TIP3 OH252727 5.682 1.324 0.128 0.1107 -0.1862 -0.6652 +47555TIP3 H152728 5.709 1.232 0.136 -0.3121 -0.2889 -0.3792 +47555TIP3 H252729 5.589 1.320 0.106 0.0501 0.1767 -0.4815 +47556TIP3 OH252730 2.105 1.814 21.007 0.0976 0.0494 -0.3803 +47556TIP3 H152731 2.195 1.845 21.020 0.9941 -1.6157 -2.1168 +47556TIP3 H252732 2.114 1.719 21.001 -1.5646 -0.0419 -2.1347 +47557TIP3 OH252733 7.665 6.661 21.991 0.0801 -0.0684 0.0872 +47557TIP3 H152734 7.582 6.704 21.970 0.1613 -0.2997 -0.7427 +47557TIP3 H252735 7.683 6.606 21.915 2.4677 2.1769 -1.1423 +47558TIP3 OH252736 1.045 9.077 20.111 0.2462 0.8744 0.0706 +47558TIP3 H152737 1.112 9.022 20.069 1.1711 0.2169 2.2290 +47558TIP3 H252738 0.964 9.027 20.102 0.8041 -0.1971 0.7074 +47559TIP3 OH252739 11.295 1.776 1.203 -0.7504 0.4883 -0.2787 +47559TIP3 H152740 11.339 1.691 1.195 -1.1598 0.3997 -1.9501 +47559TIP3 H252741 11.240 1.782 1.125 -3.1872 0.9252 1.3630 +47560TIP3 OH252742 2.174 8.012 20.272 -0.3877 -0.1575 0.3461 +47560TIP3 H152743 2.175 7.951 20.346 -0.7142 0.9406 1.2820 +47560TIP3 H252744 2.183 7.956 20.195 -1.5299 -1.4782 1.1202 +47561TIP3 OH252745 3.468 10.328 22.344 -0.4672 -0.3879 0.3201 +47561TIP3 H152746 3.387 10.374 22.365 0.5329 0.9016 1.5841 +47561TIP3 H252747 3.442 10.261 22.280 -2.5014 -0.0234 0.6902 +47562TIP3 OH252748 0.929 7.881 18.837 0.4649 -0.0997 0.2204 +47562TIP3 H152749 0.931 7.855 18.745 -1.3844 -0.7393 0.3212 +47562TIP3 H252750 1.020 7.876 18.865 1.0856 0.2980 -1.6204 +47563TIP3 OH252751 2.222 4.672 19.440 -0.1179 0.2987 -0.3285 +47563TIP3 H152752 2.194 4.728 19.368 -0.2290 -1.0588 -1.3936 +47563TIP3 H252753 2.311 4.701 19.460 -0.0683 0.6726 -1.0491 +47564TIP3 OH252754 10.100 8.768 19.071 -0.4105 0.0613 -0.1890 +47564TIP3 H152755 10.036 8.837 19.086 1.5787 1.7789 0.8506 +47564TIP3 H252756 10.144 8.792 18.990 0.2672 0.0274 0.1589 +47565TIP3 OH252757 1.559 6.034 3.116 -0.0163 0.0024 -0.5007 +47565TIP3 H152758 1.637 6.078 3.082 0.5335 -0.3966 0.2185 +47565TIP3 H252759 1.584 6.003 3.203 -0.9999 -0.0788 -0.2282 +47566TIP3 OH252760 8.614 7.832 3.583 -0.2133 0.1666 -0.3656 +47566TIP3 H152761 8.571 7.867 3.505 -2.1400 0.5407 0.8073 +47566TIP3 H252762 8.701 7.873 3.582 0.1921 -0.5734 -2.7768 +47567TIP3 OH252763 0.201 0.973 1.255 0.3304 0.0197 -0.3047 +47567TIP3 H152764 0.202 1.017 1.170 -0.2606 0.8516 0.1005 +47567TIP3 H252765 0.289 0.987 1.290 -0.0530 1.5743 0.1360 +47568TIP3 OH252766 1.206 10.416 20.708 0.1495 -0.4543 -0.6014 +47568TIP3 H152767 1.241 10.383 20.626 -0.4473 2.2196 -2.0675 +47568TIP3 H252768 1.133 10.472 20.682 -0.7401 -0.3394 1.8513 +47569TIP3 OH252769 11.533 1.817 19.663 0.6532 -0.3602 0.0498 +47569TIP3 H152770 11.613 1.791 19.710 2.6060 0.5300 -2.5349 +47569TIP3 H252771 11.528 1.912 19.675 0.4285 -0.3065 -0.4672 +47570TIP3 OH252772 7.690 0.640 21.748 -0.4526 0.3861 -0.0863 +47570TIP3 H152773 7.740 0.577 21.696 -0.1012 0.2843 0.3669 +47570TIP3 H252774 7.656 0.588 21.821 1.6903 1.1224 1.5323 +47571TIP3 OH252775 2.076 10.408 22.253 -0.0192 0.3404 0.3195 +47571TIP3 H152776 2.102 10.417 22.345 -0.5883 1.0907 0.4213 +47571TIP3 H252777 2.040 10.319 22.247 1.2070 -0.1895 0.4976 +47572TIP3 OH252778 10.796 9.817 0.470 -0.0503 -0.7762 0.9549 +47572TIP3 H152779 10.744 9.835 0.549 0.0673 1.4698 0.5708 +47572TIP3 H252780 10.887 9.817 0.501 -0.0701 -1.2672 1.0295 +47573TIP3 OH252781 3.373 2.715 20.243 0.1922 0.1980 0.7422 +47573TIP3 H152782 3.444 2.779 20.251 0.4337 0.1015 -0.4385 +47573TIP3 H252783 3.334 2.733 20.157 -2.2404 1.2676 1.9397 +47574TIP3 OH252784 6.143 8.902 19.512 -0.0214 0.0953 -0.8647 +47574TIP3 H152785 6.216 8.882 19.572 0.2821 0.8007 -0.9890 +47574TIP3 H252786 6.069 8.919 19.570 -0.2459 -1.1412 -0.7464 +47575TIP3 OH252787 0.140 8.853 21.140 0.0740 0.5187 -0.0752 +47575TIP3 H152788 0.198 8.786 21.104 -1.2707 -0.5968 -0.2593 +47575TIP3 H252789 0.110 8.817 21.223 -0.4789 0.9981 -0.0612 +47576TIP3 OH252790 4.646 3.659 2.273 0.4350 0.0666 -0.6667 +47576TIP3 H152791 4.634 3.654 2.368 0.3644 1.7919 -0.5540 +47576TIP3 H252792 4.569 3.616 2.237 0.7325 -1.1116 0.0322 +47577TIP3 OH252793 10.281 2.443 20.414 -0.0177 0.1693 0.2861 +47577TIP3 H152794 10.317 2.474 20.498 0.2399 0.3981 0.0930 +47577TIP3 H252795 10.187 2.456 20.422 -0.0624 -0.4261 0.7952 +47578TIP3 OH252796 4.963 4.874 2.547 -0.0077 0.6224 -0.0049 +47578TIP3 H152797 5.038 4.815 2.550 -0.0551 0.5981 0.9421 +47578TIP3 H252798 4.931 4.867 2.457 -1.5071 -2.6759 0.6483 +47579TIP3 OH252799 9.145 7.348 2.299 0.1264 -0.4431 -0.0872 +47579TIP3 H152800 9.063 7.341 2.250 0.5567 1.5570 -1.2273 +47579TIP3 H252801 9.208 7.298 2.247 -0.2744 -1.7890 0.6699 +47580TIP3 OH252802 10.821 9.263 21.886 -0.5449 -0.1150 -0.7115 +47580TIP3 H152803 10.892 9.312 21.927 -0.9045 0.1916 -0.4440 +47580TIP3 H252804 10.777 9.327 21.830 -1.6206 0.1427 0.3897 +47581TIP3 OH252805 1.856 6.877 20.419 0.5232 -0.6039 0.3091 +47581TIP3 H152806 1.935 6.847 20.375 0.5082 -0.3522 0.1089 +47581TIP3 H252807 1.862 6.973 20.417 0.2936 -0.5863 0.4374 +47582TIP3 OH252808 2.475 10.017 19.700 0.0740 0.5427 0.0036 +47582TIP3 H152809 2.417 9.969 19.758 0.3372 1.1482 0.7793 +47582TIP3 H252810 2.478 9.964 19.620 -0.4899 -0.1664 0.4424 +47583TIP3 OH252811 5.713 3.919 18.570 -0.1094 -0.2737 0.3440 +47583TIP3 H152812 5.633 3.867 18.560 -0.0132 -0.6492 1.3470 +47583TIP3 H252813 5.748 3.892 18.655 2.1176 -1.4951 -0.8852 +47584TIP3 OH252814 7.990 8.460 18.865 0.2437 0.3079 -0.6029 +47584TIP3 H152815 8.078 8.432 18.887 0.3312 -0.8438 -2.2587 +47584TIP3 H252816 7.993 8.556 18.872 1.1865 0.1996 0.7977 +47585TIP3 OH252817 9.350 6.156 0.101 -0.3139 0.5925 0.1637 +47585TIP3 H152818 9.262 6.175 0.132 -0.1636 -0.9122 1.6596 +47585TIP3 H252819 9.365 6.065 0.124 1.5822 0.7608 -0.1879 +47586TIP3 OH252820 9.311 1.088 20.696 -0.4544 0.2413 -0.0173 +47586TIP3 H152821 9.240 1.032 20.663 0.3624 -1.2648 0.6658 +47586TIP3 H252822 9.309 1.075 20.791 0.4350 0.5408 0.0465 +47587TIP3 OH252823 2.925 3.567 21.738 -0.0307 0.0357 -0.4375 +47587TIP3 H152824 2.989 3.501 21.709 0.8727 1.0239 -0.7399 +47587TIP3 H252825 2.972 3.619 21.803 -1.4064 -0.9051 1.3932 +47588TIP3 OH252826 4.974 9.782 3.117 0.6436 -0.4350 -0.0665 +47588TIP3 H152827 4.979 9.865 3.164 1.7281 0.3750 -1.5185 +47588TIP3 H252828 4.881 9.763 3.113 0.4113 0.4390 0.7670 +47589TIP3 OH252829 6.461 0.035 21.456 0.0501 0.5573 -0.2853 +47589TIP3 H152830 6.366 0.023 21.469 0.1047 0.5428 0.1104 +47589TIP3 H252831 6.469 0.062 21.365 -0.2965 0.0949 -0.4567 +47590TIP3 OH252832 8.861 3.909 20.844 0.3752 -0.3427 0.4459 +47590TIP3 H152833 8.871 3.843 20.912 0.7228 0.4312 1.1628 +47590TIP3 H252834 8.804 3.975 20.883 1.2833 0.5347 0.3210 +47591TIP3 OH252835 0.077 5.915 21.401 0.4837 0.3642 0.2031 +47591TIP3 H152836 -0.004 5.874 21.432 1.1810 -1.3040 -0.1215 +47591TIP3 H252837 0.146 5.879 21.456 1.0885 1.4817 0.2186 +47592TIP3 OH252838 1.365 10.115 19.919 -0.4183 -0.5978 0.3602 +47592TIP3 H152839 1.401 10.114 20.008 -0.8574 -3.4497 0.6180 +47592TIP3 H252840 1.284 10.164 19.927 0.2620 0.4458 1.1860 +47593TIP3 OH252841 8.488 1.194 19.453 -0.2346 -0.3116 -0.0207 +47593TIP3 H152842 8.561 1.144 19.491 -0.5400 0.3824 1.5704 +47593TIP3 H252843 8.472 1.265 19.516 -0.9107 0.8065 -1.3797 +47594TIP3 OH252844 1.937 0.318 21.422 -0.2343 -0.4195 -0.3575 +47594TIP3 H152845 1.928 0.409 21.451 -0.6563 0.1984 -2.2525 +47594TIP3 H252846 1.849 0.281 21.431 -0.4791 -0.0799 -1.2540 +47595TIP3 OH252847 5.464 7.814 3.652 0.1778 0.1335 -0.0445 +47595TIP3 H152848 5.441 7.792 3.742 0.8151 0.2460 0.1497 +47595TIP3 H252849 5.539 7.873 3.660 0.7570 -0.4911 -0.6607 +47596TIP3 OH252850 4.835 4.166 1.479 -0.4611 -0.3704 -0.5079 +47596TIP3 H152851 4.798 4.158 1.568 1.9611 -1.5860 0.4857 +47596TIP3 H252852 4.890 4.088 1.470 0.5709 0.5362 -2.4878 +47597TIP3 OH252853 2.569 3.114 20.891 0.1430 0.1487 0.2570 +47597TIP3 H152854 2.531 3.047 20.948 0.6111 -1.3679 -1.1368 +47597TIP3 H252855 2.523 3.194 20.915 -0.1106 -0.5476 2.2980 +47598TIP3 OH252856 1.772 1.818 20.356 -0.1272 0.2878 0.6789 +47598TIP3 H152857 1.781 1.902 20.400 -0.5930 -0.0057 1.3501 +47598TIP3 H252858 1.678 1.799 20.359 0.0859 -0.7132 1.4090 +47599TIP3 OH252859 0.442 7.768 20.868 -0.2888 -0.1885 -0.4470 +47599TIP3 H152860 0.463 7.833 20.935 0.9467 -1.5658 0.5505 +47599TIP3 H252861 0.527 7.732 20.842 -0.9468 -1.4125 -0.9834 +47600TIP3 OH252862 1.328 9.687 3.521 -0.1179 -0.2472 0.3556 +47600TIP3 H152863 1.308 9.594 3.529 -0.1462 -0.3435 -0.7195 +47600TIP3 H252864 1.420 9.695 3.546 -0.1246 -0.5543 0.4737 +47601TIP3 OH252865 11.275 6.982 0.119 0.6074 0.1057 -0.1047 +47601TIP3 H152866 11.224 6.904 0.144 -1.0356 1.7227 2.0144 +47601TIP3 H252867 11.272 7.037 0.197 1.7258 2.2969 -1.5394 +47602TIP3 OH252868 8.379 7.489 2.693 -0.2581 0.5973 -0.3330 +47602TIP3 H152869 8.425 7.473 2.611 -0.9489 -0.2163 -0.5749 +47602TIP3 H252870 8.448 7.498 2.758 0.2565 -1.2886 -0.5605 +47603TIP3 OH252871 9.087 6.394 21.348 0.7533 -0.5391 0.1372 +47603TIP3 H152872 9.156 6.375 21.411 1.1514 -1.6332 -0.5929 +47603TIP3 H252873 9.126 6.457 21.288 0.2376 0.8236 1.1864 +47604TIP3 OH252874 8.815 1.015 2.857 -0.6679 0.2880 -0.3603 +47604TIP3 H152875 8.732 0.998 2.812 -0.7251 -1.6505 0.3867 +47604TIP3 H252876 8.852 0.928 2.873 0.9793 1.0717 0.3211 +47605TIP3 OH252877 9.071 8.403 20.996 0.6540 0.5733 0.0698 +47605TIP3 H152878 9.143 8.347 20.967 0.6158 0.9942 -0.8724 +47605TIP3 H252879 9.050 8.456 20.919 -1.4440 -0.3591 -0.0735 +47606TIP3 OH252880 10.241 9.567 19.309 -0.3327 -0.3252 -0.0336 +47606TIP3 H152881 10.214 9.615 19.231 -0.8157 1.8251 1.3823 +47606TIP3 H252882 10.336 9.575 19.311 -0.3674 0.0818 -0.0947 +47607TIP3 OH252883 8.916 3.373 1.860 0.0123 -0.5336 0.2738 +47607TIP3 H152884 9.003 3.411 1.875 -0.3379 0.7651 -0.7551 +47607TIP3 H252885 8.932 3.303 1.796 0.4484 -1.1324 1.0121 +47608TIP3 OH252886 7.298 6.544 2.438 -0.5548 -0.5230 -0.0339 +47608TIP3 H152887 7.227 6.486 2.411 0.1169 -1.4289 0.0985 +47608TIP3 H252888 7.375 6.510 2.394 -0.1377 0.2533 0.0821 +47609TIP3 OH252889 5.612 2.198 20.163 -0.5077 -0.0262 -0.0690 +47609TIP3 H152890 5.587 2.175 20.074 -1.4018 0.2541 0.1062 +47609TIP3 H252891 5.703 2.229 20.155 -1.1750 1.7945 -1.1990 +47610TIP3 OH252892 2.084 2.880 21.713 0.1627 0.3458 -0.4548 +47610TIP3 H152893 2.143 2.884 21.638 -1.4728 1.1467 -1.7303 +47610TIP3 H252894 2.004 2.841 21.679 -0.2829 -0.1981 1.1255 +47611TIP3 OH252895 9.494 7.278 1.595 0.3094 -0.1041 0.1910 +47611TIP3 H152896 9.556 7.345 1.624 0.8801 -0.4320 -0.2608 +47611TIP3 H252897 9.541 7.195 1.608 1.3170 -0.2290 -3.2524 +47612TIP3 OH252898 7.885 6.770 21.403 0.0939 -0.2028 -0.0199 +47612TIP3 H152899 7.809 6.816 21.438 0.5760 0.8472 -0.3315 +47612TIP3 H252900 7.949 6.839 21.385 0.6065 -0.9292 -1.0666 +47613TIP3 OH252901 1.295 3.555 0.727 -0.1392 0.4591 0.9242 +47613TIP3 H152902 1.357 3.491 0.762 0.7658 0.9641 0.3040 +47613TIP3 H252903 1.232 3.503 0.676 0.7591 0.0704 0.1792 +47614TIP3 OH252904 11.071 0.393 20.397 0.1443 0.0329 -0.2905 +47614TIP3 H152905 11.084 0.301 20.421 0.0004 -0.1863 -1.0353 +47614TIP3 H252906 11.058 0.391 20.303 -1.9032 0.6081 -0.0519 +47615TIP3 OH252907 0.505 3.851 20.265 -0.7542 0.4438 -0.1461 +47615TIP3 H152908 0.454 3.931 20.254 -0.3735 0.6852 -0.2008 +47615TIP3 H252909 0.459 3.785 20.214 -1.7158 0.3359 0.8143 +47616TIP3 OH252910 10.337 3.270 20.865 0.1873 -0.0128 -0.1035 +47616TIP3 H152911 10.283 3.270 20.944 0.2561 3.3249 0.0572 +47616TIP3 H252912 10.425 3.293 20.896 1.0978 -2.2403 -0.7870 +47617TIP3 OH252913 5.337 5.750 1.330 -0.0666 0.7898 0.3075 +47617TIP3 H152914 5.296 5.711 1.253 -0.8368 1.4053 0.3905 +47617TIP3 H252915 5.388 5.823 1.296 1.4335 -0.2685 0.1440 +47618TIP3 OH252916 1.627 7.844 3.039 -0.0567 0.2371 0.1480 +47618TIP3 H152917 1.618 7.913 3.104 -0.1094 2.5781 -2.1847 +47618TIP3 H252918 1.541 7.802 3.037 -0.3386 0.7496 0.9146 +47619TIP3 OH252919 8.444 3.545 1.268 -0.2095 -0.1069 -0.3503 +47619TIP3 H152920 8.524 3.533 1.319 0.8242 2.7457 -1.0826 +47619TIP3 H252921 8.449 3.478 1.200 1.1016 -0.5607 0.1629 +47620TIP3 OH252922 0.334 4.216 22.008 -0.1130 -0.1500 0.2776 +47620TIP3 H152923 0.397 4.231 22.078 -1.0698 1.7032 0.8069 +47620TIP3 H252924 0.321 4.121 22.007 1.4212 -0.4144 1.2292 +47621TIP3 OH252925 4.508 2.731 20.915 -0.3021 -0.8769 -0.0023 +47621TIP3 H152926 4.591 2.774 20.935 -0.1443 0.3240 -2.7426 +47621TIP3 H252927 4.522 2.639 20.937 1.6814 -0.6666 -0.2152 +47622TIP3 OH252928 0.979 8.211 0.185 -0.1807 0.3821 -0.0221 +47622TIP3 H152929 0.948 8.137 0.238 3.9851 -1.5531 0.1595 +47622TIP3 H252930 1.018 8.170 0.107 0.2299 2.5969 -1.0757 +47623TIP3 OH252931 10.350 11.546 3.034 -0.3249 -0.2911 -0.5161 +47623TIP3 H152932 10.424 11.604 3.054 -0.9072 0.0665 0.7732 +47623TIP3 H252933 10.372 11.504 2.951 1.8252 -1.0088 0.3666 +47624TIP3 OH252934 6.602 3.891 1.198 -0.1005 0.0318 0.3477 +47624TIP3 H152935 6.569 3.858 1.281 -1.5204 1.4345 0.3905 +47624TIP3 H252936 6.524 3.897 1.142 0.6109 0.3853 -0.6437 +47625TIP3 OH252937 2.066 7.263 20.724 -0.0578 -0.1132 -0.4806 +47625TIP3 H152938 1.988 7.315 20.737 -0.4763 -1.1196 1.4508 +47625TIP3 H252939 2.130 7.298 20.787 -0.8401 -2.7018 2.0071 +47626TIP3 OH252940 7.779 8.550 2.534 -0.1912 0.1770 0.0153 +47626TIP3 H152941 7.813 8.465 2.561 0.1824 1.4079 3.9781 +47626TIP3 H252942 7.690 8.531 2.501 1.0856 -2.0282 -2.6076 +47627TIP3 OH252943 1.532 2.679 0.919 -0.5021 0.3368 -0.2362 +47627TIP3 H152944 1.526 2.603 0.861 0.7595 -0.8135 1.0595 +47627TIP3 H252945 1.459 2.669 0.980 0.4933 -0.7039 0.8493 +47628TIP3 OH252946 7.892 2.497 0.679 -0.0462 -0.3988 -0.3819 +47628TIP3 H152947 7.904 2.403 0.690 1.0588 -0.1687 0.5985 +47628TIP3 H252948 7.798 2.511 0.693 0.2027 -1.0149 2.5951 +47629TIP3 OH252949 1.462 1.393 0.641 -0.1359 -0.2124 -0.1957 +47629TIP3 H152950 1.375 1.353 0.649 -0.1323 -0.0302 0.7422 +47629TIP3 H252951 1.456 1.446 0.561 -0.8799 -0.2144 -0.1512 +47630TIP3 OH252952 0.325 5.602 21.859 -0.3098 -0.3528 0.1539 +47630TIP3 H152953 0.338 5.507 21.848 0.7718 -0.1161 -0.7880 +47630TIP3 H252954 0.231 5.615 21.843 -0.2034 -1.0895 -1.2041 +47631TIP3 OH252955 11.142 7.439 1.685 -0.1393 -0.5234 0.6266 +47631TIP3 H152956 11.159 7.347 1.669 -0.6977 -0.5590 0.2476 +47631TIP3 H252957 11.111 7.473 1.602 -1.8038 -0.4183 1.2630 +47632TIP3 OH252958 6.839 0.627 19.749 -0.0042 0.0396 0.1474 +47632TIP3 H152959 6.892 0.596 19.822 0.2790 -0.3151 -0.2032 +47632TIP3 H252960 6.848 0.559 19.682 -0.1939 0.3978 -0.2491 +47633TIP3 OH252961 6.768 8.743 3.046 0.0882 0.1650 -0.3019 +47633TIP3 H152962 6.847 8.794 3.064 -0.3950 0.9414 -0.3565 +47633TIP3 H252963 6.701 8.783 3.101 -0.3351 -0.3188 -0.4626 +47634TIP3 OH252964 0.720 3.324 0.171 0.0390 -0.1585 0.2353 +47634TIP3 H152965 0.720 3.306 0.265 2.4528 -1.2083 0.1201 +47634TIP3 H252966 0.705 3.418 0.165 -0.0375 -0.0519 1.6829 +47635TIP3 OH252967 6.687 10.681 22.083 -0.0825 -0.2902 0.3387 +47635TIP3 H152968 6.777 10.688 22.052 0.0509 -0.0394 0.7624 +47635TIP3 H252969 6.640 10.751 22.038 -0.1023 -0.5303 -0.0101 +47636TIP3 OH252970 0.353 4.170 18.430 -0.1018 -0.0106 0.2284 +47636TIP3 H152971 0.419 4.102 18.421 -0.6103 -0.4890 0.0629 +47636TIP3 H252972 0.389 4.230 18.495 0.8175 0.1208 -0.3793 +47637TIP3 OH252973 2.044 6.080 0.061 -1.3231 0.4732 0.1009 +47637TIP3 H152974 2.130 6.041 0.048 -1.7536 -1.0925 1.6184 +47637TIP3 H252975 2.055 6.137 0.137 -1.1182 2.0576 -1.0673 +47638TIP3 OH252976 5.780 7.798 22.065 -0.1697 -0.2239 0.1321 +47638TIP3 H152977 5.735 7.879 22.089 -0.8503 -0.6462 0.3034 +47638TIP3 H252978 5.807 7.811 21.974 0.1917 0.3970 0.3194 +47639TIP3 OH252979 3.797 3.281 0.224 0.0461 0.3329 0.0408 +47639TIP3 H152980 3.801 3.185 0.223 -0.4103 0.2756 1.3829 +47639TIP3 H252981 3.886 3.309 0.244 -0.0064 0.1418 0.5716 +47640TIP3 OH252982 2.959 9.913 20.115 -0.4906 0.1359 0.0723 +47640TIP3 H152983 2.961 9.994 20.063 1.1080 0.5558 0.7450 +47640TIP3 H252984 2.963 9.943 20.206 0.8163 -0.6935 0.3125 +47641TIP3 OH252985 7.568 7.709 19.863 -0.3067 0.1828 0.3383 +47641TIP3 H152986 7.647 7.674 19.823 -0.3886 -0.3318 0.6214 +47641TIP3 H252987 7.509 7.726 19.789 -0.1860 -0.0780 0.1816 +47642TIP3 OH252988 0.902 2.895 0.848 0.3289 0.2499 -0.4406 +47642TIP3 H152989 0.868 2.846 0.772 -0.3332 0.5362 -0.3361 +47642TIP3 H252990 0.997 2.895 0.836 0.1981 0.9106 -1.6665 +47643TIP3 OH252991 7.004 4.815 2.098 -0.7744 0.3081 -0.4277 +47643TIP3 H152992 6.936 4.858 2.150 1.2316 0.2732 2.4243 +47643TIP3 H252993 7.033 4.883 2.037 -1.0320 1.4592 0.6797 +47644TIP3 OH252994 3.424 10.566 19.103 0.4382 0.5163 -0.3454 +47644TIP3 H152995 3.332 10.543 19.115 0.7423 -0.8936 -0.4782 +47644TIP3 H252996 3.423 10.641 19.044 -0.6399 0.7961 0.0097 +47645TIP3 OH252997 8.391 5.600 19.753 -0.4705 -0.8671 -0.3271 +47645TIP3 H152998 8.329 5.601 19.680 -0.8541 0.0531 -0.0045 +47645TIP3 H252999 8.477 5.591 19.711 -0.6223 0.3948 -0.9614 +47646TIP3 OH253000 1.094 0.417 1.629 0.4575 -0.1749 -0.2719 +47646TIP3 H153001 1.166 0.451 1.682 -1.1485 1.4028 1.0260 +47646TIP3 H253002 1.086 0.325 1.654 1.5053 -0.1597 0.1438 +47647TIP3 OH253003 1.741 1.760 19.044 -0.0895 0.7625 0.2548 +47647TIP3 H153004 1.714 1.701 18.973 0.3673 -0.8471 1.3753 +47647TIP3 H253005 1.836 1.750 19.048 -0.3153 -1.5242 2.9919 +47648TIP3 OH253006 2.844 4.131 1.621 0.6976 -0.5434 0.3627 +47648TIP3 H153007 2.878 4.100 1.705 2.1850 0.7572 0.2869 +47648TIP3 H253008 2.793 4.209 1.643 1.2167 -0.1120 0.0621 +47649TIP3 OH253009 5.073 2.299 3.546 0.3801 0.4197 0.0553 +47649TIP3 H153010 4.999 2.267 3.597 0.2360 1.0803 0.2669 +47649TIP3 H253011 5.037 2.372 3.495 0.1035 -1.1731 -2.2087 +47650TIP3 OH253012 2.022 7.863 3.760 -0.2634 0.7226 0.5996 +47650TIP3 H153013 1.955 7.918 3.800 -0.6708 -0.0520 1.0124 +47650TIP3 H253014 1.973 7.804 3.703 0.1603 0.7488 0.2042 +47651TIP3 OH253015 4.781 9.619 2.037 0.1889 0.2025 0.6937 +47651TIP3 H153016 4.745 9.591 1.953 0.4671 -1.7590 1.1832 +47651TIP3 H253017 4.721 9.688 2.067 -0.2660 0.4921 -0.7918 +47652TIP3 OH253018 1.582 2.365 20.775 0.1517 0.2046 0.1704 +47652TIP3 H153019 1.567 2.395 20.685 -0.4376 2.3151 0.9375 +47652TIP3 H253020 1.501 2.386 20.822 1.4227 1.6839 1.8213 +47653TIP3 OH253021 3.900 8.997 0.214 -0.0196 -0.4963 -0.1990 +47653TIP3 H153022 3.967 9.066 0.212 -1.0068 0.4944 0.3014 +47653TIP3 H253023 3.817 9.044 0.208 -0.8066 -1.4952 1.9313 +47654TIP3 OH253024 2.221 3.662 19.670 -0.7868 0.6050 0.8470 +47654TIP3 H153025 2.169 3.711 19.733 -1.9869 2.6364 -1.5716 +47654TIP3 H253026 2.171 3.582 19.655 -0.6249 0.2250 2.1936 +47655TIP3 OH253027 8.460 0.211 9.921 -0.7873 0.7565 -0.5660 +47655TIP3 H153028 8.521 0.203 9.847 -1.7269 0.9287 -1.3834 +47655TIP3 H253029 8.467 0.302 9.948 -1.7453 1.1793 -1.6354 +47656TIP3 OH253030 8.606 11.268 21.864 -0.7038 0.2182 0.0431 +47656TIP3 H153031 8.569 11.356 21.859 -0.9106 0.6642 4.8077 +47656TIP3 H253032 8.701 11.281 21.855 -0.7071 1.0382 1.0072 +47657TIP3 OH253033 10.950 3.173 0.295 0.1581 -0.2066 0.8765 +47657TIP3 H153034 10.993 3.258 0.281 0.8356 -0.1921 2.7315 +47657TIP3 H253035 11.021 3.110 0.298 -0.3679 -0.9511 -0.8512 +47658TIP3 OH253036 1.858 5.760 1.313 -0.8166 -0.4213 0.2463 +47658TIP3 H153037 1.846 5.851 1.341 0.4574 0.4025 -1.6924 +47658TIP3 H253038 1.870 5.766 1.218 -0.1684 -2.5769 0.1537 +47659TIP3 OH253039 2.463 2.642 18.572 -0.3623 0.4507 0.0688 +47659TIP3 H153040 2.384 2.644 18.626 -0.5165 0.8484 -0.1671 +47659TIP3 H253041 2.479 2.734 18.549 0.2405 0.3884 0.2205 +47660TIP3 OH253042 1.911 4.328 1.153 0.0588 0.5553 -0.4568 +47660TIP3 H153043 1.837 4.274 1.125 -0.0170 1.4327 -2.0604 +47660TIP3 H253044 1.878 4.378 1.227 -1.0346 1.0804 -1.2831 +47661TIP3 OH253045 8.296 1.242 13.689 -0.0131 -0.0251 -0.1998 +47661TIP3 H153046 8.289 1.199 13.774 -3.0123 1.0487 0.2440 +47661TIP3 H253047 8.371 1.201 13.647 0.6121 -1.7105 2.3306 +47662TIP3 OH253048 1.189 6.267 19.753 -0.2500 -0.2017 0.3242 +47662TIP3 H153049 1.276 6.227 19.751 -0.9387 -1.8025 1.1520 +47662TIP3 H253050 1.151 6.238 19.836 -1.6125 0.4038 -0.0589 +47663TIP3 OH253051 9.584 7.686 20.786 0.1961 -0.0158 0.1750 +47663TIP3 H153052 9.631 7.610 20.750 0.3365 -0.1089 0.5584 +47663TIP3 H253053 9.590 7.676 20.881 -1.4362 -0.5758 0.2540 +47664TIP3 OH253054 10.558 10.914 19.774 -0.3060 0.1328 -0.0510 +47664TIP3 H153055 10.579 10.859 19.850 1.3722 0.9983 0.1525 +47664TIP3 H253056 10.538 10.851 19.704 -1.3429 -0.6784 0.9265 +47665TIP3 OH253057 7.056 9.354 0.721 -0.1088 0.2322 0.5753 +47665TIP3 H153058 7.132 9.299 0.702 -1.4716 -1.7026 0.4683 +47665TIP3 H253059 6.980 9.297 0.707 -1.6710 2.3589 -0.3704 +47666TIP3 OH253060 4.791 2.730 21.998 -0.6865 0.2697 -0.5250 +47666TIP3 H153061 4.725 2.690 21.941 0.5451 -2.9493 0.0892 +47666TIP3 H253062 4.795 2.671 22.074 1.3050 1.6234 0.4842 +47667TIP3 OH253063 3.881 8.102 2.672 -0.2365 0.4970 -0.2138 +47667TIP3 H153064 3.951 8.111 2.608 0.5786 -0.9732 0.4199 +47667TIP3 H253065 3.802 8.128 2.624 0.3046 -0.7620 -1.9029 +47668TIP3 OH253066 7.763 10.987 19.947 -0.2498 0.3389 0.1690 +47668TIP3 H153067 7.719 10.922 20.001 0.1932 0.8258 1.1340 +47668TIP3 H253068 7.774 10.944 19.862 -1.1442 -0.3559 0.3872 +47669TIP3 OH253069 1.817 0.536 1.590 0.1541 -0.7103 -0.0693 +47669TIP3 H153070 1.867 0.613 1.565 -1.0323 -0.0878 -0.6041 +47669TIP3 H253071 1.731 0.570 1.616 -1.1214 -1.9422 -2.2854 +47670TIP3 OH253072 1.863 11.217 0.061 0.0750 -0.2302 -0.1522 +47670TIP3 H153073 1.867 11.201 -0.033 -1.5402 -0.9923 -0.1324 +47670TIP3 H253074 1.772 11.243 0.076 0.8467 2.0892 0.8915 +47671TIP3 OH253075 10.904 0.012 13.781 0.2753 0.0245 -0.0441 +47671TIP3 H153076 10.838 0.060 13.830 -0.4664 -0.8115 -0.1896 +47671TIP3 H253077 10.944 -0.046 13.845 0.6566 0.3101 -0.0213 +47672TIP3 OH253078 1.894 8.142 0.309 -0.5569 -0.2689 0.2742 +47672TIP3 H153079 1.883 8.179 0.221 2.3685 0.0091 -0.0752 +47672TIP3 H253080 1.845 8.201 0.366 -1.8439 0.0107 -1.0288 +47673TIP3 OH253081 3.380 1.442 19.689 -0.3640 -0.3016 -0.3278 +47673TIP3 H153082 3.377 1.449 19.594 -1.2922 -2.3250 -0.5139 +47673TIP3 H253083 3.401 1.350 19.705 0.5840 0.1792 1.4469 +47674TIP3 OH253084 0.513 6.688 18.368 -0.0145 0.1271 0.3223 +47674TIP3 H153085 0.483 6.600 18.391 -1.6760 1.0830 2.0528 +47674TIP3 H253086 0.504 6.692 18.273 -2.8248 -0.6196 0.4698 +47675TIP3 OH253087 7.606 0.729 18.334 -0.3094 0.0684 0.6744 +47675TIP3 H153088 7.657 0.732 18.414 -0.2795 -0.2757 0.6684 +47675TIP3 H253089 7.580 0.637 18.325 -0.3657 0.1166 0.3245 +47676TIP3 OH253090 4.431 6.514 2.256 -0.3176 0.2989 -0.2691 +47676TIP3 H153091 4.387 6.432 2.237 -0.2825 0.2330 -0.0759 +47676TIP3 H253092 4.377 6.555 2.324 -0.7621 0.8023 -0.9167 +47677TIP3 OH253093 6.989 6.437 21.977 -0.1096 0.4683 0.1705 +47677TIP3 H153094 6.910 6.470 22.020 -1.2166 -1.5804 -0.1716 +47677TIP3 H253095 6.957 6.399 21.895 1.0272 -1.5897 0.6266 +47678TIP3 OH253096 9.770 4.310 18.933 0.0960 -0.5063 0.6199 +47678TIP3 H153097 9.813 4.227 18.956 -0.0814 0.0693 3.3577 +47678TIP3 H253098 9.722 4.290 18.853 2.4232 -2.2145 -0.4787 +47679TIP3 OH253099 0.727 4.397 22.370 0.1078 0.1570 -0.1269 +47679TIP3 H153100 0.757 4.481 22.407 0.3025 -0.7000 1.8032 +47679TIP3 H253101 0.684 4.354 22.444 -0.0314 -1.4302 -1.1052 +47680TIP3 OH253102 8.900 4.669 21.655 0.4364 0.0379 0.1281 +47680TIP3 H153103 8.912 4.621 21.737 -0.6943 -0.8640 -0.2020 +47680TIP3 H253104 8.973 4.640 21.600 -0.5214 -1.8043 -0.2645 +47681TIP3 OH253105 7.795 2.002 0.824 -0.3678 -0.3685 -0.4089 +47681TIP3 H153106 7.751 2.067 0.880 -0.2582 -0.5607 -0.0979 +47681TIP3 H253107 7.757 1.918 0.851 -2.2177 -0.2648 -2.3675 +47682TIP3 OH253108 3.200 11.564 22.147 0.8618 -0.8182 0.0229 +47682TIP3 H153109 3.135 11.557 22.217 1.3508 1.9763 0.8623 +47682TIP3 H253110 3.148 11.576 22.067 0.2727 0.8753 0.6200 +47683TIP3 OH253111 7.563 6.749 21.405 -0.1124 -0.5515 0.0747 +47683TIP3 H153112 7.501 6.731 21.477 0.9261 -2.3610 0.5607 +47683TIP3 H253113 7.516 6.811 21.349 -2.1728 -1.4603 0.6942 +47684TIP3 OH253114 2.533 6.003 21.699 -0.1144 0.4745 -0.1962 +47684TIP3 H153115 2.447 6.010 21.740 -0.6038 -1.9311 -0.6910 +47684TIP3 H253116 2.516 6.009 21.605 0.3031 0.3848 -0.2802 +47685TIP3 OH253117 7.259 10.378 20.273 0.2913 -0.0691 0.1164 +47685TIP3 H153118 7.293 10.445 20.214 1.6595 0.4237 1.4194 +47685TIP3 H253119 7.331 10.316 20.283 0.0946 -0.1339 1.2758 +47686TIP3 OH253120 8.223 2.906 3.771 -0.0878 -0.3014 0.3104 +47686TIP3 H153121 8.139 2.875 3.807 -0.5289 2.2187 1.6355 +47686TIP3 H253122 8.289 2.864 3.826 -0.5773 -0.4684 0.7815 +47687TIP3 OH253123 3.923 8.738 0.880 0.4028 0.0369 -0.5619 +47687TIP3 H153124 3.868 8.729 0.957 0.0762 1.0648 -0.6661 +47687TIP3 H253125 3.960 8.650 0.867 0.9354 -0.0291 1.1047 +47688TIP3 OH253126 4.833 9.110 21.155 -0.0635 -0.5112 -0.8148 +47688TIP3 H153127 4.803 9.019 21.149 1.6724 -1.2933 1.2315 +47688TIP3 H253128 4.912 9.113 21.101 1.4975 -1.0487 1.3139 +47689TIP3 OH253129 3.001 8.291 20.230 0.0068 0.1753 0.3025 +47689TIP3 H153130 2.913 8.308 20.263 0.3239 -0.3235 1.4566 +47689TIP3 H253131 3.059 8.334 20.293 0.5852 2.0754 -1.4108 +47690TIP3 OH253132 3.751 3.252 2.567 0.3946 0.1741 0.3005 +47690TIP3 H153133 3.813 3.197 2.615 1.3136 1.0076 0.1130 +47690TIP3 H253134 3.668 3.204 2.570 0.9490 -0.7750 0.9099 +47691TIP3 OH253135 7.317 9.996 20.035 -0.2094 0.2817 0.3174 +47691TIP3 H153136 7.396 9.987 20.088 0.3080 0.2680 -0.4347 +47691TIP3 H253137 7.292 9.905 20.014 0.5685 0.3079 -0.8501 +47692TIP3 OH253138 9.971 5.898 0.687 -0.0542 0.5095 0.2293 +47692TIP3 H153139 10.035 5.828 0.703 -0.1252 0.0268 -1.3946 +47692TIP3 H253140 10.004 5.943 0.609 -1.2596 0.7719 -0.1499 +47693TIP3 OH253141 7.318 0.915 0.486 0.0480 -0.3389 -0.2235 +47693TIP3 H153142 7.355 0.993 0.447 0.6576 -0.6203 -0.2155 +47693TIP3 H253143 7.393 0.859 0.505 -0.1033 0.1673 2.2038 +47694TIP3 OH253144 9.671 5.722 20.579 -0.3641 -0.2734 0.0177 +47694TIP3 H153145 9.614 5.657 20.620 0.3453 -0.7417 0.2694 +47694TIP3 H253146 9.759 5.688 20.591 -0.1185 -0.3437 -1.7525 +47695TIP3 OH253147 11.554 10.443 3.897 -0.0624 0.6947 -0.1341 +47695TIP3 H153148 11.491 10.440 3.825 -2.0355 0.2332 1.5368 +47695TIP3 H253149 11.507 10.409 3.972 1.9900 0.9934 1.3805 +47696TIP3 OH253150 6.855 3.847 3.214 -0.1780 -0.1359 -0.0095 +47696TIP3 H153151 6.857 3.801 3.130 0.2863 0.1821 -0.1771 +47696TIP3 H253152 6.886 3.936 3.193 -2.5158 0.7585 0.0121 +47697TIP3 OH253153 2.915 5.187 19.452 0.2400 0.3690 -0.4494 +47697TIP3 H153154 2.946 5.248 19.519 -0.7145 0.6556 -0.2544 +47697TIP3 H253155 2.871 5.243 19.388 -0.8190 -0.1212 -0.1671 +47698TIP3 OH253156 3.244 1.340 19.125 0.2324 -0.2257 0.3045 +47698TIP3 H153157 3.178 1.319 19.059 -1.7151 1.9907 1.3793 +47698TIP3 H253158 3.230 1.275 19.194 -0.0688 -0.4530 0.0358 +47699TIP3 OH253159 1.670 9.885 19.209 0.2509 -0.0279 -0.4281 +47699TIP3 H153160 1.722 9.884 19.128 -0.3168 -1.2275 -0.8001 +47699TIP3 H253161 1.683 9.797 19.245 0.2541 0.4054 0.6340 +47700TIP3 OH253162 0.261 0.391 4.241 0.4353 0.2066 -0.4217 +47700TIP3 H153163 0.229 0.474 4.206 2.0170 0.2802 -1.8322 +47700TIP3 H253164 0.332 0.366 4.182 0.0101 -2.1603 -0.0268 +47701TIP3 OH253165 1.864 0.696 20.486 0.7859 -0.0055 -0.0757 +47701TIP3 H153166 1.884 0.642 20.563 -0.3209 -0.1952 0.0847 +47701TIP3 H253167 1.792 0.752 20.513 0.7972 0.3662 -0.7852 +47702TIP3 OH253168 3.417 9.234 21.160 -0.9074 -0.1812 0.8100 +47702TIP3 H153169 3.386 9.145 21.146 1.3764 -1.0381 0.6673 +47702TIP3 H253170 3.409 9.248 21.254 -0.8986 -0.7112 0.8907 +47703TIP3 OH253171 2.886 0.900 19.849 0.4048 -0.2874 -0.3766 +47703TIP3 H153172 2.913 0.858 19.767 -0.5112 -2.8107 0.5393 +47703TIP3 H253173 2.797 0.931 19.831 0.6321 0.2111 -0.6740 +47704TIP3 OH253174 5.083 7.234 0.802 0.1126 0.0844 -0.0167 +47704TIP3 H153175 5.048 7.248 0.714 -0.5082 -1.0180 0.0392 +47704TIP3 H253176 5.154 7.297 0.810 -0.7733 1.2253 -0.7605 +47705TIP3 OH253177 1.434 8.414 22.381 -0.4194 -0.7039 -0.4752 +47705TIP3 H153178 1.360 8.362 22.348 -1.9177 -0.4616 2.2426 +47705TIP3 H253179 1.485 8.352 22.433 0.5890 -0.5517 -1.2557 +47706TIP3 OH253180 2.527 5.109 0.457 -0.3864 0.3485 -0.5044 +47706TIP3 H153181 2.536 5.193 0.503 -0.7153 -0.7913 1.8112 +47706TIP3 H253182 2.448 5.119 0.404 -1.1798 1.0919 0.7699 +47707TIP3 OH253183 0.628 11.044 2.785 -0.5697 -0.1092 0.6825 +47707TIP3 H153184 0.632 11.124 2.732 1.3645 0.3965 1.4845 +47707TIP3 H253185 0.564 10.989 2.741 -0.0162 0.8220 -1.4336 +47708TIP3 OH253186 9.728 10.968 20.781 0.3454 0.0386 0.2435 +47708TIP3 H153187 9.664 10.983 20.851 0.6053 0.6619 0.3518 +47708TIP3 H253188 9.798 10.917 20.823 -0.1924 -0.8852 0.0588 +47709TIP3 OH253189 0.406 6.372 1.529 0.8099 -0.2506 -0.0319 +47709TIP3 H153190 0.395 6.437 1.459 0.6575 -0.2815 -0.0379 +47709TIP3 H253191 0.387 6.288 1.486 0.5857 -0.2564 0.0782 +47710TIP3 OH253192 10.363 2.389 21.563 -0.2754 -0.2897 -0.0804 +47710TIP3 H153193 10.299 2.453 21.593 0.8328 1.2622 -0.9422 +47710TIP3 H253194 10.447 2.425 21.589 0.3977 -1.2307 -0.8821 +47711TIP3 OH253195 8.833 2.526 2.469 -0.9269 0.1110 -0.4002 +47711TIP3 H153196 8.811 2.599 2.527 0.1478 0.8708 -0.9185 +47711TIP3 H253197 8.807 2.556 2.382 -1.1004 -0.4052 -0.5297 +47712TIP3 OH253198 0.619 7.878 22.235 0.0744 -0.5754 -0.1621 +47712TIP3 H153199 0.589 7.927 22.159 0.4197 -0.9756 -0.5680 +47712TIP3 H253200 0.662 7.943 22.291 -0.4683 -0.2229 -0.1496 +47713TIP3 OH253201 7.823 7.119 1.215 -0.0816 1.0950 0.0084 +47713TIP3 H153202 7.908 7.081 1.240 -0.9353 -1.6990 -0.9562 +47713TIP3 H253203 7.837 7.150 1.125 0.1458 1.4568 0.1664 +47714TIP3 OH253204 3.402 6.735 21.164 -0.1061 0.1158 -0.4552 +47714TIP3 H153205 3.373 6.645 21.149 -0.6766 0.3764 -0.9933 +47714TIP3 H253206 3.342 6.788 21.111 -0.3555 0.8808 0.5554 +47715TIP3 OH253207 10.264 5.387 0.260 0.2103 0.2926 0.0359 +47715TIP3 H153208 10.334 5.449 0.282 -0.5586 1.0935 0.2780 +47715TIP3 H253209 10.249 5.400 0.167 1.1279 -0.6784 -0.2724 +47716TIP3 OH253210 8.293 7.235 2.605 0.5108 -0.7307 0.5998 +47716TIP3 H153211 8.326 7.303 2.663 -1.7597 1.5279 -0.5443 +47716TIP3 H253212 8.369 7.206 2.556 1.7993 -0.0221 2.0790 +47717TIP3 OH253213 10.686 3.433 19.557 -0.3515 -0.1566 0.1786 +47717TIP3 H153214 10.691 3.447 19.651 -0.4508 0.3572 0.1098 +47717TIP3 H253215 10.739 3.503 19.519 -4.1538 2.7129 -0.3636 +47718TIP3 OH253216 1.156 6.423 3.126 0.0338 0.1167 -0.7610 +47718TIP3 H153217 1.206 6.343 3.113 0.2756 0.0876 0.2643 +47718TIP3 H253218 1.172 6.447 3.217 -3.0919 -0.7861 0.1572 +47719TIP3 OH253219 4.865 9.269 2.944 -0.2242 -0.3896 0.3382 +47719TIP3 H153220 4.956 9.299 2.949 0.3271 -2.0860 3.3779 +47719TIP3 H253221 4.864 9.207 2.872 0.8183 0.2649 -0.2680 +47720TIP3 OH253222 11.274 0.447 20.759 0.6291 0.0102 -0.0312 +47720TIP3 H153223 11.195 0.427 20.709 0.3380 -0.6326 0.6606 +47720TIP3 H253224 11.342 0.392 20.720 0.5516 -0.0232 -0.1195 +47721TIP3 OH253225 10.777 8.482 19.089 0.4825 -0.1178 0.0904 +47721TIP3 H153226 10.752 8.544 19.021 0.1534 -1.2115 -0.8195 +47721TIP3 H253227 10.849 8.524 19.135 -0.6064 1.5195 0.3922 +47722TIP3 OH253228 8.791 4.482 4.253 0.2009 -0.1931 0.0630 +47722TIP3 H153229 8.805 4.392 4.224 -1.9504 -1.1957 1.8796 +47722TIP3 H253230 8.868 4.503 4.305 0.1598 -1.4694 0.6726 +47723TIP3 OH253231 0.983 3.465 3.226 -0.7748 -0.0603 0.3968 +47723TIP3 H153232 0.996 3.406 3.300 0.8622 1.0301 1.0145 +47723TIP3 H253233 1.055 3.445 3.166 -1.9316 -0.7496 -0.8274 +47724TIP3 OH253234 8.703 2.890 0.863 -1.2234 0.2875 -0.0938 +47724TIP3 H153235 8.729 2.864 0.952 0.6457 1.1394 -0.3495 +47724TIP3 H253236 8.741 2.824 0.806 -1.6173 0.2628 -0.3336 +47725TIP3 OH253237 9.306 0.871 0.877 -0.0348 -0.3453 0.4366 +47725TIP3 H153238 9.375 0.809 0.902 1.4031 -0.0220 -2.3857 +47725TIP3 H253239 9.245 0.820 0.825 0.3240 0.2414 -0.5811 +47726TIP3 OH253240 10.451 1.729 20.275 0.6086 0.3562 0.1800 +47726TIP3 H153241 10.377 1.788 20.264 -1.4722 -1.7693 1.5227 +47726TIP3 H253242 10.464 1.690 20.189 -1.6045 -1.0363 0.3783 +47727TIP3 OH253243 0.796 8.532 21.694 0.1046 0.0896 0.1684 +47727TIP3 H153244 0.790 8.570 21.781 2.3253 1.9530 -0.3888 +47727TIP3 H253245 0.890 8.520 21.679 -0.2185 -0.3028 -1.9161 +47728TIP3 OH253246 3.470 0.698 18.922 -0.0288 -0.1518 -0.3179 +47728TIP3 H153247 3.438 0.722 18.835 0.0420 -0.8370 -0.5337 +47728TIP3 H253248 3.543 0.638 18.905 0.4427 0.2568 0.2021 +47729TIP3 OH253249 4.297 4.372 1.830 -0.3985 -0.9487 -0.1034 +47729TIP3 H153250 4.201 4.369 1.837 -0.5569 2.7895 1.6627 +47729TIP3 H253251 4.314 4.380 1.736 -1.7965 -1.4638 -0.4313 +47730TIP3 OH253252 10.336 4.394 22.268 -0.4902 -0.0019 0.4089 +47730TIP3 H153253 10.328 4.402 22.363 -0.2738 -2.5510 0.7178 +47730TIP3 H253254 10.385 4.472 22.241 0.6720 0.1052 2.5900 +47731TIP3 OH253255 1.828 6.173 2.547 0.1702 0.0110 0.2316 +47731TIP3 H153256 1.878 6.231 2.489 -0.9980 0.1388 -0.6720 +47731TIP3 H253257 1.890 6.151 2.617 1.1149 1.1189 -0.2164 +47732TIP3 OH253258 0.342 10.980 2.321 0.1648 0.7004 -0.0995 +47732TIP3 H153259 0.290 10.899 2.316 0.3768 0.5665 -0.1448 +47732TIP3 H253260 0.323 11.026 2.240 0.5911 0.3617 -0.3967 +47733TIP3 OH253261 4.047 10.565 1.099 0.3691 -0.1017 0.7340 +47733TIP3 H153262 3.993 10.603 1.167 0.2762 -2.6960 2.2496 +47733TIP3 H253263 4.136 10.567 1.134 0.3030 -1.5716 1.0522 +47734TIP3 OH253264 4.729 11.360 1.800 0.3037 0.0530 0.4320 +47734TIP3 H153265 4.753 11.433 1.744 -0.0863 -0.4389 -0.3856 +47734TIP3 H253266 4.783 11.371 1.878 -0.0867 1.4827 0.5323 +47735TIP3 OH253267 9.427 7.123 19.255 0.2722 -0.4928 0.1330 +47735TIP3 H153268 9.440 7.116 19.160 0.4036 -1.9965 0.2473 +47735TIP3 H253269 9.366 7.052 19.276 -0.9521 0.7581 0.9734 +47736TIP3 OH253270 7.596 9.702 1.441 -0.0782 0.6312 -0.2515 +47736TIP3 H153271 7.540 9.651 1.499 0.4308 -0.5340 -0.7462 +47736TIP3 H253272 7.535 9.756 1.391 -0.6544 0.3351 0.1138 +47737TIP3 OH253273 2.893 10.783 0.939 -0.2443 0.3519 0.0658 +47737TIP3 H153274 2.944 10.861 0.960 0.2010 0.0668 0.0605 +47737TIP3 H253275 2.810 10.817 0.903 0.3400 0.8216 -0.8831 +47738TIP3 OH253276 8.737 7.569 21.708 0.7007 -0.2090 -0.4960 +47738TIP3 H153277 8.774 7.483 21.732 0.4584 -0.3907 -0.7651 +47738TIP3 H253278 8.669 7.548 21.644 -0.8976 -0.0270 1.0624 +47739TIP3 OH253279 1.324 7.410 20.032 -0.0116 0.2511 -0.7970 +47739TIP3 H153280 1.368 7.328 20.050 -0.7935 0.4492 2.6891 +47739TIP3 H253281 1.232 7.393 20.052 0.0412 2.2723 1.7708 +47740TIP3 OH253282 5.238 3.109 2.913 0.6280 0.1056 -0.2627 +47740TIP3 H153283 5.321 3.157 2.912 0.1981 0.8580 -0.7513 +47740TIP3 H253284 5.198 3.131 2.997 0.3196 0.8102 -0.5887 +47741TIP3 OH253285 4.865 0.579 19.505 0.0889 -0.0951 0.4722 +47741TIP3 H153286 4.870 0.670 19.474 0.5772 -0.2784 0.0006 +47741TIP3 H253287 4.923 0.531 19.447 -1.8453 -1.1315 -0.7110 +47742TIP3 OH253288 3.938 3.627 2.775 0.0910 0.0757 -0.0957 +47742TIP3 H153289 3.985 3.549 2.747 -0.8394 -0.2961 -0.6411 +47742TIP3 H253290 3.974 3.697 2.720 -0.0585 -0.2189 -0.5679 +47743TIP3 OH253291 9.688 4.856 19.267 0.1399 -0.0119 -0.5200 +47743TIP3 H153292 9.753 4.786 19.260 1.0799 0.9832 -3.4733 +47743TIP3 H253293 9.608 4.813 19.296 1.3200 -1.8280 0.1861 +47744TIP3 OH253294 7.179 6.703 22.462 0.0867 0.0909 -0.8192 +47744TIP3 H153295 7.249 6.708 22.398 0.6393 0.8194 -0.1847 +47744TIP3 H253296 7.099 6.722 22.413 0.7634 3.5174 -0.8598 +47745TIP3 OH253297 2.415 7.661 0.543 -0.0966 -0.5939 0.2669 +47745TIP3 H153298 2.383 7.706 0.465 0.7099 -2.0737 -0.9614 +47745TIP3 H253299 2.435 7.732 0.605 1.4880 0.7840 -1.7020 +47746TIP3 OH253300 4.322 6.603 21.354 0.0163 -0.1937 -0.8248 +47746TIP3 H153301 4.259 6.580 21.287 1.2474 -0.1892 -2.0359 +47746TIP3 H253302 4.327 6.699 21.351 -2.2890 0.1249 1.5740 +47747TIP3 OH253303 7.635 0.992 19.350 0.6786 -0.4050 0.2467 +47747TIP3 H153304 7.615 1.001 19.444 -1.4635 -0.1186 -0.1942 +47747TIP3 H253305 7.600 1.072 19.310 1.3802 -0.6230 -0.8375 +47748TIP3 OH253306 6.047 0.659 19.784 -0.3286 -0.1525 0.4061 +47748TIP3 H153307 5.983 0.648 19.853 -2.0627 0.2694 -1.0557 +47748TIP3 H253308 6.076 0.570 19.763 -1.1420 -0.4270 0.4483 +47749TIP3 OH253309 10.714 10.840 19.516 0.1570 0.2390 -0.0296 +47749TIP3 H153310 10.638 10.788 19.543 0.5099 0.8768 2.4795 +47749TIP3 H253311 10.760 10.784 19.454 -2.2201 -0.2355 -1.4907 +47750TIP3 OH253312 7.915 0.758 20.616 -0.8879 0.2219 -0.1109 +47750TIP3 H153313 7.940 0.850 20.607 0.2561 0.0646 1.0999 +47750TIP3 H253314 7.976 0.723 20.681 -1.2195 -1.4329 -0.6424 +47751TIP3 OH253315 2.868 8.578 3.815 -0.7046 0.2333 -0.5036 +47751TIP3 H153316 2.888 8.569 3.908 -2.0090 -0.8679 -0.3081 +47751TIP3 H253317 2.903 8.664 3.791 2.0743 -0.5678 0.3352 +47752TIP3 OH253318 8.655 10.775 2.620 0.7185 0.1407 -0.2887 +47752TIP3 H153319 8.653 10.823 2.703 0.5322 -1.0815 0.4365 +47752TIP3 H253320 8.630 10.840 2.554 0.4117 1.0162 0.6635 +47753TIP3 OH253321 1.980 2.776 20.756 -0.0317 0.3893 -0.2639 +47753TIP3 H153322 2.039 2.732 20.695 0.0638 -1.3270 0.9829 +47753TIP3 H253323 1.900 2.792 20.706 0.7746 0.9682 -1.4141 +47754TIP3 OH253324 8.988 7.506 3.028 -0.3128 -0.2455 0.3729 +47754TIP3 H153325 8.973 7.529 2.936 0.5654 1.1257 0.5519 +47754TIP3 H253326 8.923 7.556 3.077 0.1672 0.1503 0.6062 +47755TIP3 OH253327 11.080 6.859 1.659 0.1984 -0.4510 0.3137 +47755TIP3 H153328 11.103 6.900 1.576 0.0865 0.8438 0.9090 +47755TIP3 H253329 10.996 6.816 1.642 0.2889 -0.3981 -0.3002 +47756TIP3 OH253330 9.792 8.243 1.148 -0.3113 0.6119 0.4286 +47756TIP3 H153331 9.751 8.300 1.214 0.6456 -0.6924 2.2465 +47756TIP3 H253332 9.756 8.156 1.166 -2.5300 0.6483 -2.9375 +47757TIP3 OH253333 6.834 9.300 20.003 0.8369 0.2823 0.6254 +47757TIP3 H153334 6.870 9.268 19.920 -1.5723 0.9566 -0.7967 +47757TIP3 H253335 6.857 9.393 20.006 -0.0823 0.5442 0.0674 +47758TIP3 OH253336 5.553 5.904 0.941 -0.2611 -0.5351 0.0707 +47758TIP3 H153337 5.497 5.832 0.914 -1.2169 -0.2719 1.2844 +47758TIP3 H253338 5.530 5.976 0.881 0.1380 -0.9789 -0.6339 +47759TIP3 OH253339 4.402 0.959 21.729 0.0694 -0.4660 -0.1543 +47759TIP3 H153340 4.496 0.960 21.712 -0.2756 -0.1212 -2.2901 +47759TIP3 H253341 4.362 0.999 21.652 -1.7594 1.1467 1.4808 +47760TIP3 OH253342 2.349 3.306 22.373 0.1708 -0.4824 -0.3712 +47760TIP3 H153343 2.307 3.221 22.357 -0.1285 -0.3720 -0.1844 +47760TIP3 H253344 2.419 3.311 22.308 1.1838 -1.5523 0.6023 +47761TIP3 OH253345 5.965 2.281 0.453 -0.1151 -0.1964 0.0183 +47761TIP3 H153346 6.020 2.205 0.473 1.4914 0.8720 -0.2474 +47761TIP3 H253347 5.950 2.275 0.359 1.8402 0.9559 -0.4125 +47762TIP3 OH253348 3.409 7.520 1.379 0.3068 0.7647 -0.2809 +47762TIP3 H153349 3.454 7.592 1.334 -1.2501 0.7952 -1.9159 +47762TIP3 H253350 3.423 7.444 1.323 -0.6533 0.5203 -0.2023 +47763TIP3 OH253351 4.955 1.002 2.897 0.2375 -0.3602 0.1092 +47763TIP3 H153352 4.997 0.930 2.850 0.9916 0.5796 -0.6864 +47763TIP3 H253353 4.959 0.975 2.989 -1.3205 -2.2584 -0.3025 +47764TIP3 OH253354 5.211 1.709 0.090 0.2250 -0.0512 -0.3638 +47764TIP3 H153355 5.262 1.745 0.018 -0.3059 -0.2079 -0.8247 +47764TIP3 H253356 5.243 1.755 0.168 1.4438 -0.5391 -0.5624 +47765TIP3 OH253357 6.251 5.805 18.731 0.0641 0.4839 0.8420 +47765TIP3 H153358 6.158 5.792 18.748 0.1907 -0.8193 0.5962 +47765TIP3 H253359 6.294 5.727 18.766 0.6237 -0.9873 -2.6506 +47766TIP3 OH253360 6.696 10.514 3.105 -0.1062 0.1322 0.0211 +47766TIP3 H153361 6.769 10.510 3.168 -0.1502 -1.6429 0.0058 +47766TIP3 H253362 6.620 10.535 3.159 0.2891 1.4435 0.1184 +47767TIP3 OH253363 10.444 6.480 21.111 -0.3040 0.0110 -0.0895 +47767TIP3 H153364 10.516 6.419 21.093 0.3605 0.9367 -0.6401 +47767TIP3 H253365 10.426 6.522 21.027 -0.5647 0.7782 0.3445 +47768TIP3 OH253366 10.294 8.841 2.166 0.4015 -0.2677 -0.1943 +47768TIP3 H153367 10.277 8.915 2.224 2.0826 0.3800 -0.4718 +47768TIP3 H253368 10.213 8.832 2.115 -0.4379 0.2907 0.9818 +47769TIP3 OH253369 7.141 9.645 20.299 0.7398 0.3340 0.2079 +47769TIP3 H153370 7.074 9.647 20.368 0.0565 -1.5911 -0.3464 +47769TIP3 H253371 7.206 9.582 20.330 1.0323 0.3361 -0.3929 +47770TIP3 OH253372 6.306 0.106 19.523 0.1544 0.0396 -0.1008 +47770TIP3 H153373 6.342 0.089 19.610 -0.5830 -3.1402 -0.3023 +47770TIP3 H253374 6.351 0.044 19.466 -0.3794 1.1107 -1.7521 +47771TIP3 OH253375 6.497 8.542 21.843 -0.2943 -0.0599 -0.5352 +47771TIP3 H153376 6.582 8.510 21.813 -0.4284 -0.2382 -0.7253 +47771TIP3 H253377 6.514 8.632 21.871 0.3808 -0.6951 1.2665 +47772TIP3 OH253378 9.679 3.086 22.232 0.0777 0.0923 0.5272 +47772TIP3 H153379 9.760 3.085 22.283 0.3938 -0.1146 0.0415 +47772TIP3 H253380 9.653 3.178 22.230 0.5107 0.2161 0.3767 +47773TIP3 OH253381 9.580 1.443 19.336 0.2784 -0.1984 -0.2834 +47773TIP3 H153382 9.602 1.423 19.244 0.4097 -1.2924 -0.0307 +47773TIP3 H253383 9.567 1.537 19.337 -1.8680 -0.3905 -1.8980 +47774TIP3 OH253384 6.169 11.551 0.787 0.3412 0.6714 -0.7478 +47774TIP3 H153385 6.130 11.485 0.845 -2.4677 2.2293 -0.6808 +47774TIP3 H253386 6.160 11.514 0.699 -1.0988 0.8609 -0.7018 +47775TIP3 OH253387 6.392 9.953 3.401 -0.2375 -0.6690 0.0231 +47775TIP3 H153388 6.447 9.987 3.472 0.5479 -1.9435 0.0569 +47775TIP3 H253389 6.440 9.975 3.321 -0.5195 -0.3084 -0.0498 +47776TIP3 OH253390 4.891 10.949 1.296 0.1809 -0.4522 -0.1823 +47776TIP3 H153391 4.965 10.983 1.245 1.6296 -0.8857 1.5123 +47776TIP3 H253392 4.910 10.856 1.306 0.5038 -0.2128 1.9323 +47777TIP3 OH253393 6.203 6.817 20.178 -0.4292 0.7641 -0.1704 +47777TIP3 H153394 6.169 6.742 20.129 1.0809 -0.6857 0.8575 +47777TIP3 H253395 6.201 6.890 20.115 -1.2433 -0.3182 -1.4535 +47778TIP3 OH253396 10.156 1.353 0.430 -0.1133 -0.0186 -0.1789 +47778TIP3 H153397 10.177 1.341 0.337 0.8123 0.4209 -0.0332 +47778TIP3 H253398 10.210 1.427 0.458 0.8017 -1.1084 1.0863 +47779TIP3 OH253399 0.293 9.337 19.754 -0.3975 -0.3047 0.7682 +47779TIP3 H153400 0.321 9.307 19.667 -0.1364 1.4145 0.2147 +47779TIP3 H253401 0.329 9.425 19.762 -2.9191 0.7811 1.3534 +47780TIP3 OH253402 5.509 10.590 18.308 -0.2642 0.7800 -0.0462 +47780TIP3 H153403 5.475 10.662 18.254 -0.2118 -1.4929 -3.4383 +47780TIP3 H253404 5.550 10.531 18.245 1.7725 -1.1418 2.8303 +47781TIP3 OH253405 9.821 3.332 22.019 0.3840 0.6388 0.4738 +47781TIP3 H153406 9.864 3.247 22.027 0.6572 0.3921 -2.6407 +47781TIP3 H253407 9.868 3.388 22.081 1.7181 -0.8870 0.9040 +47782TIP3 OH253408 9.487 10.218 1.279 -0.2898 0.0345 0.7295 +47782TIP3 H153409 9.567 10.168 1.266 0.3977 1.3815 -0.5804 +47782TIP3 H253410 9.442 10.214 1.194 -0.9223 0.4432 1.0339 +47783TIP3 OH253411 1.558 4.899 20.725 -0.3171 -0.5028 -0.1553 +47783TIP3 H153412 1.612 4.913 20.802 0.1301 -0.6088 -0.4478 +47783TIP3 H253413 1.489 4.839 20.754 -0.4008 -0.1998 0.2700 +47784TIP3 OH253414 5.867 10.712 21.714 0.1668 -0.3344 0.5249 +47784TIP3 H153415 5.946 10.763 21.733 -1.6296 1.8536 3.0205 +47784TIP3 H253416 5.857 10.655 21.790 -0.8108 -0.3044 0.4297 +47785TIP3 OH253417 6.917 9.488 21.935 0.1494 -0.3178 -0.0669 +47785TIP3 H153418 6.837 9.441 21.912 -2.0765 2.1156 2.0623 +47785TIP3 H253419 6.900 9.579 21.909 2.3969 0.2116 0.1146 +47786TIP3 OH253420 3.942 6.066 0.263 -0.3763 -0.0071 -0.0371 +47786TIP3 H153421 3.878 6.025 0.204 1.5144 -2.2797 -0.6989 +47786TIP3 H253422 4.019 6.081 0.207 -0.1637 2.3664 0.7930 +47787TIP3 OH253423 0.523 10.268 20.720 0.3284 0.2446 0.4752 +47787TIP3 H153424 0.440 10.314 20.714 0.5182 0.6490 0.8765 +47787TIP3 H253425 0.565 10.305 20.798 -0.7057 -2.5395 2.5240 +47788TIP3 OH253426 8.828 6.318 22.292 0.2126 -0.6954 0.3200 +47788TIP3 H153427 8.823 6.386 22.226 -0.5311 -0.0815 0.9863 +47788TIP3 H253428 8.756 6.338 22.352 0.5031 -1.5808 0.9835 +47789TIP3 OH253429 7.471 3.245 20.789 -0.2036 0.5690 0.6294 +47789TIP3 H153430 7.398 3.234 20.727 -0.5632 1.5921 0.8373 +47789TIP3 H253431 7.523 3.166 20.780 -0.6480 0.3851 -0.4618 +47790TIP3 OH253432 7.509 0.198 1.521 -0.2402 0.0600 -0.3957 +47790TIP3 H153433 7.578 0.225 1.460 -0.4591 2.2352 0.2393 +47790TIP3 H253434 7.552 0.194 1.606 -0.4936 -0.4059 -0.2890 +47791TIP3 OH253435 7.195 9.825 21.613 0.2624 -0.1581 -0.1273 +47791TIP3 H153436 7.182 9.733 21.636 0.9524 -1.1796 -3.2906 +47791TIP3 H253437 7.120 9.846 21.556 -0.1744 1.4664 0.9501 +47792TIP3 OH253438 6.130 1.764 21.637 0.0366 0.0350 -0.0885 +47792TIP3 H153439 6.188 1.720 21.699 0.2876 0.2709 -0.1594 +47792TIP3 H253440 6.132 1.708 21.559 0.1352 0.0236 -0.0770 +47793TIP3 OH253441 2.630 11.286 21.727 0.4114 0.5065 -0.0753 +47793TIP3 H153442 2.700 11.321 21.672 -0.5300 1.3330 -0.8066 +47793TIP3 H253443 2.564 11.256 21.664 -0.5076 1.0774 0.5851 +47794TIP3 OH253444 11.292 8.088 1.665 0.0891 0.0449 -0.4435 +47794TIP3 H153445 11.365 8.067 1.724 0.4743 -1.0546 -1.2841 +47794TIP3 H253446 11.329 8.082 1.578 -0.9442 -0.2359 -0.8789 +47795TIP3 OH253447 5.844 4.058 20.436 -0.1897 -0.3444 -0.4265 +47795TIP3 H153448 5.813 4.037 20.524 1.3961 -0.6361 0.0959 +47795TIP3 H253449 5.883 3.977 20.404 0.6668 0.1788 -0.7491 +47796TIP3 OH253450 10.247 9.741 22.148 0.5341 -0.2123 -0.9517 +47796TIP3 H153451 10.155 9.716 22.155 0.7491 -0.7872 -0.0704 +47796TIP3 H253452 10.246 9.825 22.103 -0.3959 -0.3937 -1.2813 +47797TIP3 OH253453 2.850 6.222 1.153 0.2398 -0.4622 0.0437 +47797TIP3 H153454 2.807 6.200 1.236 0.9475 0.0208 0.5424 +47797TIP3 H253455 2.874 6.137 1.116 1.0216 -0.6466 0.9284 +47798TIP3 OH253456 5.413 7.054 20.324 0.6546 -0.3466 -0.4629 +47798TIP3 H153457 5.413 7.007 20.407 0.0263 -0.6163 -0.6105 +47798TIP3 H253458 5.501 7.039 20.288 0.1526 -2.3102 -0.9961 +47799TIP3 OH253459 10.729 0.452 0.426 0.4549 0.4421 1.1141 +47799TIP3 H153460 10.775 0.409 0.353 0.2887 1.1253 0.5962 +47799TIP3 H253461 10.639 0.459 0.396 0.6888 2.1055 0.7399 +47800TIP3 OH253462 -0.006 10.849 20.946 -0.1677 -0.0523 0.1929 +47800TIP3 H153463 -0.037 10.908 20.877 1.0476 1.2541 0.7320 +47800TIP3 H253464 0.085 10.830 20.921 0.0547 -0.1353 1.0620 +47801TIP3 OH253465 6.343 9.468 19.586 0.0557 0.2833 -0.7403 +47801TIP3 H153466 6.385 9.388 19.617 1.3254 0.8393 -0.9313 +47801TIP3 H253467 6.353 9.465 19.491 0.9205 1.0756 -0.6871 +47802TIP3 OH253468 7.029 1.024 2.060 -0.1111 0.1589 0.4816 +47802TIP3 H153469 7.068 0.950 2.106 1.3472 -0.1327 -1.1281 +47802TIP3 H253470 6.968 1.062 2.123 2.0816 0.0748 2.8203 +47803TIP3 OH253471 9.106 4.096 20.870 0.5950 0.5281 -0.1740 +47803TIP3 H153472 9.191 4.136 20.884 0.8878 -0.8471 2.6304 +47803TIP3 H253473 9.094 4.037 20.944 -2.8068 0.6337 -0.4644 +47804TIP3 OH253474 2.397 6.370 1.881 -0.2505 0.0056 0.0803 +47804TIP3 H153475 2.360 6.442 1.830 -1.6817 -1.8569 -1.6575 +47804TIP3 H253476 2.414 6.302 1.817 2.2764 -0.7967 1.4969 +47805TIP3 OH253477 11.108 2.495 22.322 -0.0550 -0.0599 0.6995 +47805TIP3 H153478 11.134 2.556 22.391 -0.1174 1.5355 -0.6201 +47805TIP3 H253479 11.105 2.549 22.243 -0.5141 -1.7140 -0.4540 +47806TIP3 OH253480 1.347 1.085 19.380 -0.5582 -0.2193 0.3757 +47806TIP3 H153481 1.254 1.063 19.385 -0.4571 -0.8098 -0.2183 +47806TIP3 H253482 1.350 1.163 19.325 -0.5346 -1.4325 -1.3918 +47807TIP3 OH253483 8.719 5.001 22.431 -0.2773 0.1788 -0.2123 +47807TIP3 H153484 8.787 4.998 22.498 0.8130 1.7948 -1.1972 +47807TIP3 H253485 8.726 4.916 22.387 0.9435 0.2263 -0.1464 +47808TIP3 OH253486 5.557 6.896 1.077 0.1119 0.3431 -0.3022 +47808TIP3 H153487 5.525 6.811 1.047 -0.0833 1.1637 -2.6005 +47808TIP3 H253488 5.544 6.895 1.172 2.3546 -3.1057 0.1202 +47809TIP3 OH253489 7.552 5.447 19.566 -0.2398 0.3028 -0.2878 +47809TIP3 H153490 7.569 5.352 19.563 0.3692 0.4169 -0.6041 +47809TIP3 H253491 7.615 5.480 19.631 0.7826 0.7335 -1.4655 +47810TIP3 OH253492 3.702 9.209 21.144 -0.2115 -0.1482 0.6118 +47810TIP3 H153493 3.680 9.127 21.188 -0.9378 -0.3552 -0.1214 +47810TIP3 H253494 3.617 9.247 21.121 0.1204 -0.9494 -2.2672 +47811TIP3 OH253495 1.290 3.556 21.300 -0.5785 0.6247 0.5840 +47811TIP3 H153496 1.347 3.497 21.350 -0.6618 0.9313 1.0434 +47811TIP3 H253497 1.240 3.497 21.243 0.8519 0.4111 -0.5214 +47812TIP3 OH253498 7.969 4.997 1.422 -0.1054 0.2685 -0.5490 +47812TIP3 H153499 7.930 4.924 1.471 0.1486 -0.8366 -1.9229 +47812TIP3 H253500 8.044 5.024 1.475 -0.8940 0.3314 0.5596 +47813TIP3 OH253501 9.003 7.752 1.431 0.1912 -0.1138 -0.3666 +47813TIP3 H153502 8.992 7.657 1.427 1.3032 -0.3907 1.6065 +47813TIP3 H253503 8.995 7.773 1.524 1.1145 1.5641 -0.6240 +47814TIP3 OH253504 7.898 8.594 21.602 0.3735 -0.6280 -0.0880 +47814TIP3 H153505 7.891 8.588 21.507 -0.3438 -1.6149 0.0140 +47814TIP3 H253506 7.907 8.503 21.631 -1.3231 -0.5148 0.9094 +47815TIP3 OH253507 2.751 6.543 19.088 0.0382 0.2888 0.5239 +47815TIP3 H153508 2.789 6.545 19.000 0.7029 -0.5470 0.7820 +47815TIP3 H253509 2.656 6.545 19.072 0.1412 -0.2006 -0.2320 +47816TIP3 OH253510 0.853 10.481 0.119 0.2815 -0.0339 -0.0217 +47816TIP3 H153511 0.938 10.521 0.098 -0.2111 0.2212 -1.7007 +47816TIP3 H253512 0.816 10.458 0.034 -1.1123 -0.6201 0.7122 +47817TIP3 OH253513 4.730 7.582 0.568 0.4363 -0.6186 -0.0478 +47817TIP3 H153514 4.670 7.513 0.539 0.3871 -0.6182 0.0517 +47817TIP3 H253515 4.686 7.663 0.545 -0.2948 -0.5807 1.3516 +47818TIP3 OH253516 11.079 8.904 1.826 -0.0480 0.0451 -0.0474 +47818TIP3 H153517 11.167 8.924 1.858 -0.4369 0.7233 0.6173 +47818TIP3 H253518 11.075 8.808 1.826 0.5027 0.0168 0.4230 +47819TIP3 OH253519 10.022 10.831 1.475 0.1454 -0.1819 -0.2612 +47819TIP3 H153520 9.999 10.815 1.567 3.1681 -1.5377 0.3748 +47819TIP3 H253521 9.973 10.765 1.426 -1.7910 0.7884 0.2318 +47820TIP3 OH253522 5.077 8.968 1.635 -0.7084 0.4076 0.2153 +47820TIP3 H153523 5.157 8.918 1.649 -1.4109 -0.7285 0.2890 +47820TIP3 H253524 5.085 9.000 1.545 0.4959 1.5819 0.7135 +47821TIP3 OH253525 1.241 2.662 18.591 -0.2315 -0.4842 0.1071 +47821TIP3 H153526 1.316 2.642 18.535 -1.2243 -1.7476 -0.8155 +47821TIP3 H253527 1.167 2.668 18.531 -0.7770 1.6871 0.8750 +47822TIP3 OH253528 7.776 6.877 20.596 0.7375 -0.6879 0.0508 +47822TIP3 H153529 7.693 6.901 20.639 0.3302 1.6484 -1.7936 +47822TIP3 H253530 7.834 6.951 20.614 1.1460 -0.5290 -1.7895 +47823TIP3 OH253531 4.199 10.369 20.275 0.5372 0.0666 -0.1225 +47823TIP3 H153532 4.153 10.420 20.208 1.1611 -1.6937 -1.9793 +47823TIP3 H253533 4.130 10.342 20.336 0.2220 3.3075 1.1811 +47824TIP3 OH253534 8.768 3.518 20.455 -0.0085 0.6420 0.0274 +47824TIP3 H153535 8.767 3.511 20.550 -0.1364 0.8517 0.0421 +47824TIP3 H253536 8.854 3.554 20.434 -0.2798 1.3595 0.1185 +47825TIP3 OH253537 1.549 5.200 19.250 -0.4431 -0.2135 0.2413 +47825TIP3 H153538 1.620 5.164 19.197 -0.3550 -0.1076 0.2888 +47825TIP3 H253539 1.591 5.233 19.329 -0.5531 -0.2115 0.2997 +47826TIP3 OH253540 3.717 10.183 0.863 0.4588 -0.1524 -0.1881 +47826TIP3 H153541 3.670 10.266 0.861 -1.0307 -0.9597 -0.2123 +47826TIP3 H253542 3.703 10.150 0.951 2.9366 0.6128 0.5754 +47827TIP3 OH253543 2.849 10.600 0.736 0.1497 0.2708 0.0237 +47827TIP3 H153544 2.847 10.687 0.694 1.9225 0.2020 -0.2770 +47827TIP3 H253545 2.890 10.616 0.821 0.2417 -0.2419 0.0737 +47828TIP3 OH253546 6.777 1.301 1.906 -0.2303 -0.3743 0.1788 +47828TIP3 H153547 6.726 1.340 1.976 -2.0750 -0.3802 -1.0930 +47828TIP3 H253548 6.793 1.372 1.845 1.0751 -0.4425 0.4141 +47829TIP3 OH253549 3.871 3.729 0.218 1.1668 0.1880 1.0250 +47829TIP3 H153550 3.831 3.751 0.133 1.3616 -1.5165 0.4665 +47829TIP3 H253551 3.803 3.752 0.282 -0.6178 -2.1553 0.1261 +47830TIP3 OH253552 3.062 4.869 19.680 0.6244 -0.0958 -0.0361 +47830TIP3 H153553 3.088 4.953 19.719 -0.8601 0.0759 0.6472 +47830TIP3 H253554 2.971 4.882 19.653 -0.2422 -2.0020 1.6877 +47831TIP3 OH253555 2.193 7.247 20.039 0.0852 -0.3226 1.1087 +47831TIP3 H153556 2.256 7.197 19.986 -0.0176 -0.0500 0.7192 +47831TIP3 H253557 2.208 7.218 20.128 0.3489 -0.7059 0.9414 +47832TIP3 OH253558 4.825 4.717 1.485 0.6987 -0.2414 0.0417 +47832TIP3 H153559 4.772 4.764 1.421 1.3532 -0.1384 -0.4380 +47832TIP3 H253560 4.883 4.662 1.432 -0.3700 -1.9754 0.5945 +47833TIP3 OH253561 8.250 7.962 3.505 -0.1419 -0.1980 0.4300 +47833TIP3 H153562 8.198 7.882 3.518 -0.1688 -0.5940 -1.6455 +47833TIP3 H253563 8.188 8.025 3.469 0.4289 -0.1206 -0.4525 +47834TIP3 OH253564 11.222 10.839 1.244 -0.3879 0.3802 -0.8165 +47834TIP3 H153565 11.169 10.905 1.289 -0.7404 -0.6668 0.3826 +47834TIP3 H253566 11.191 10.756 1.280 0.3672 -0.4085 -1.9368 +47835TIP3 OH253567 6.558 4.331 19.987 -0.0047 0.2417 0.2608 +47835TIP3 H153568 6.577 4.423 20.008 -0.0389 0.5496 -0.9816 +47835TIP3 H253569 6.498 4.303 20.056 1.8458 0.4127 2.0543 +47836TIP3 OH253570 1.384 10.014 19.661 -0.1727 0.4345 0.2878 +47836TIP3 H153571 1.344 10.043 19.743 -1.1965 -1.9345 0.7037 +47836TIP3 H253572 1.339 10.065 19.593 -1.0844 0.6692 1.0450 +47837TIP3 OH253573 3.656 10.209 20.098 -0.4322 -0.6477 0.4177 +47837TIP3 H153574 3.696 10.129 20.133 -0.9290 -0.5151 1.3274 +47837TIP3 H253575 3.589 10.178 20.038 1.1905 -0.8780 -1.3867 +47838TIP3 OH253576 4.391 4.005 0.183 -0.1899 0.0371 -0.3042 +47838TIP3 H153577 4.370 3.962 0.100 -0.4421 0.5408 -0.5030 +47838TIP3 H253578 4.460 4.067 0.161 -0.6491 0.5687 -0.2461 +47839TIP3 OH253579 10.996 6.140 21.856 -0.4644 -0.3814 0.3700 +47839TIP3 H153580 10.978 6.130 21.763 1.4778 -0.8706 -0.0093 +47839TIP3 H253581 10.942 6.073 21.899 -2.4931 0.8088 -0.2145 +47840TIP3 OH253582 1.321 0.209 1.477 -0.0372 -0.0623 -0.2202 +47840TIP3 H153583 1.277 0.284 1.436 -0.6236 1.3754 2.7523 +47840TIP3 H253584 1.252 0.163 1.523 0.4032 -2.2906 -1.6330 +47841TIP3 OH253585 0.185 11.113 3.496 -0.2044 -0.0657 -0.2553 +47841TIP3 H153586 0.270 11.113 3.539 0.4283 2.3105 -1.3337 +47841TIP3 H253587 0.123 11.134 3.566 0.3082 -0.0866 0.2153 +47842TIP3 OH253588 1.819 9.820 0.358 0.2586 0.1637 0.2420 +47842TIP3 H153589 1.783 9.736 0.388 -2.0027 1.3742 1.1756 +47842TIP3 H253590 1.771 9.839 0.277 1.0526 0.3872 -0.1905 +47843TIP3 OH253591 6.676 11.274 20.194 -0.0456 -0.0945 -0.5093 +47843TIP3 H153592 6.663 11.350 20.138 0.1991 -0.3092 -0.8551 +47843TIP3 H253593 6.751 11.297 20.248 -0.6988 0.3949 0.2219 +47844TIP3 OH253594 3.693 9.972 20.584 0.3584 -0.5936 -0.2133 +47844TIP3 H153595 3.624 9.957 20.519 -1.3437 2.4571 0.6892 +47844TIP3 H253596 3.673 9.912 20.656 -1.2884 0.1307 -0.0435 +47845TIP3 OH253597 7.639 3.267 0.594 -0.0356 0.0935 0.0964 +47845TIP3 H153598 7.696 3.227 0.660 -1.2660 0.0173 1.1400 +47845TIP3 H253599 7.568 3.308 0.644 -1.1217 -0.1507 -1.1755 +47846TIP3 OH253600 8.781 4.323 22.178 -0.3424 -0.0697 0.6772 +47846TIP3 H153601 8.763 4.234 22.148 0.0764 0.4146 -1.1629 +47846TIP3 H253602 8.737 4.330 22.263 -1.1361 -1.7270 0.4381 +47847TIP3 OH253603 11.220 4.268 20.056 -0.0247 0.4836 0.1608 +47847TIP3 H153604 11.311 4.270 20.086 -0.5866 0.6909 2.0117 +47847TIP3 H253605 11.207 4.178 20.025 0.6163 0.2422 0.5689 +47848TIP3 OH253606 2.900 8.260 20.745 -0.7681 0.4301 -0.1141 +47848TIP3 H153607 2.833 8.202 20.782 -1.3263 -1.4041 -3.6423 +47848TIP3 H253608 2.959 8.276 20.818 -2.5443 -1.6616 1.9765 +47849TIP3 OH253609 6.698 8.182 1.907 -0.0599 -0.1898 -0.6435 +47849TIP3 H153610 6.702 8.092 1.874 -1.1966 -0.3652 -0.3460 +47849TIP3 H253611 6.708 8.174 2.002 -0.3335 -0.0149 -0.5990 +47850TIP3 OH253612 4.026 9.107 21.154 -0.2725 0.4845 0.5347 +47850TIP3 H153613 4.003 9.071 21.239 -1.3888 -1.0858 -0.3756 +47850TIP3 H253614 3.942 9.119 21.110 0.3551 -0.4258 -0.9818 +47851TIP3 OH253615 9.416 9.404 19.465 0.3598 -0.0756 -0.3352 +47851TIP3 H153616 9.504 9.392 19.429 1.5383 -0.2622 2.4113 +47851TIP3 H253617 9.428 9.400 19.560 -2.4062 1.4065 0.1707 +47852TIP3 OH253618 8.100 5.758 0.790 -0.3539 0.3562 0.4816 +47852TIP3 H153619 8.010 5.787 0.780 -0.4722 -0.3213 -0.4713 +47852TIP3 H253620 8.151 5.839 0.797 -0.8478 0.7663 -0.5966 +47853TIP3 OH253621 5.365 6.503 18.969 -0.1015 0.4704 -0.9504 +47853TIP3 H153622 5.433 6.444 19.001 -1.4329 -0.3165 0.5645 +47853TIP3 H253623 5.322 6.535 19.048 -1.0491 1.5091 -1.8532 +47854TIP3 OH253624 8.628 10.991 2.440 -0.7806 -0.3839 -0.2802 +47854TIP3 H153625 8.537 11.019 2.428 -0.1351 1.2092 -1.8959 +47854TIP3 H253626 8.651 10.950 2.357 0.1982 -0.1061 -0.1533 +47855TIP3 OH253627 5.860 11.400 0.077 -0.3610 0.0558 0.7126 +47855TIP3 H153628 5.796 11.456 0.120 -1.9727 -1.7647 0.7902 +47855TIP3 H253629 5.818 11.315 0.071 0.6153 -0.3117 -2.6039 +47856TIP3 OH253630 2.626 1.424 21.025 0.1711 -0.1342 -0.2207 +47856TIP3 H153631 2.585 1.340 21.006 -0.3057 0.4890 -2.1601 +47856TIP3 H253632 2.675 1.445 20.945 0.9928 1.0327 0.5636 +47857TIP3 OH253633 2.757 9.020 21.739 0.2294 -0.1011 0.1631 +47857TIP3 H153634 2.668 9.024 21.774 0.3570 -1.8130 0.7724 +47857TIP3 H253635 2.745 9.018 21.644 -0.2891 1.2083 0.1854 +47858TIP3 OH253636 6.155 4.046 21.434 -0.0522 -0.3035 0.5851 +47858TIP3 H153637 6.066 4.072 21.413 -0.7062 -0.9229 2.3743 +47858TIP3 H253638 6.187 4.001 21.356 -1.5426 -0.6590 0.1639 +47859TIP3 OH253639 4.085 7.907 1.979 0.2666 -1.0072 -0.3852 +47859TIP3 H153640 4.113 7.974 1.916 -1.4577 0.0289 -0.1000 +47859TIP3 H253641 4.015 7.860 1.934 -0.8356 -0.3921 0.6430 +47860TIP3 OH253642 1.221 9.528 1.973 -0.2836 0.0624 -0.3454 +47860TIP3 H153643 1.214 9.450 2.027 -1.4565 -0.0870 -0.6824 +47860TIP3 H253644 1.290 9.507 1.910 -0.2103 -0.4885 -0.0918 +47861TIP3 OH253645 6.501 8.551 20.668 -0.0921 0.2532 0.1072 +47861TIP3 H153646 6.459 8.467 20.647 -0.5614 0.2395 1.0632 +47861TIP3 H253647 6.430 8.614 20.666 0.0330 0.4153 0.6481 +47862TIP3 OH253648 6.116 9.246 4.227 -0.4056 -0.9271 -0.5341 +47862TIP3 H153649 6.077 9.271 4.143 -1.3357 -1.1053 -0.1626 +47862TIP3 H253650 6.205 9.217 4.205 -0.8298 -1.5043 -1.5279 +47863TIP3 OH253651 8.218 8.782 1.282 -0.3633 -0.6484 -0.4135 +47863TIP3 H153652 8.289 8.785 1.218 0.7936 -1.7885 0.7547 +47863TIP3 H253653 8.163 8.857 1.260 1.7524 0.9100 -0.7730 +47864TIP3 OH253654 11.131 0.925 20.439 0.1579 0.2041 0.1642 +47864TIP3 H153655 11.122 0.960 20.350 -0.0620 -0.2641 -0.0059 +47864TIP3 H253656 11.148 1.001 20.494 -0.4851 0.5942 -0.1682 +47865TIP3 OH253657 4.960 9.599 2.799 0.6244 0.6377 0.0282 +47865TIP3 H153658 4.874 9.593 2.842 0.4181 -0.5681 -0.5397 +47865TIP3 H253659 4.952 9.675 2.742 -0.7908 -0.6255 -1.5576 +47866TIP3 OH253660 3.921 3.486 21.816 -0.9154 0.1248 -0.1359 +47866TIP3 H153661 3.878 3.401 21.824 0.2421 -0.4034 0.9147 +47866TIP3 H253662 3.866 3.545 21.867 -1.2245 -0.2115 -0.0770 +47867TIP3 OH253663 2.347 9.487 21.998 -0.7663 -0.0901 -0.3906 +47867TIP3 H153664 2.316 9.519 21.914 -4.0465 2.1931 1.4572 +47867TIP3 H253665 2.270 9.448 22.040 0.4247 -0.0777 2.0185 +47868TIP3 OH253666 3.935 10.027 2.330 -0.6735 -0.6178 0.1154 +47868TIP3 H153667 3.887 10.039 2.248 -2.0616 -0.2387 0.9496 +47868TIP3 H253668 4.002 10.096 2.328 -1.7285 0.4366 0.0068 +47869TIP3 OH253669 10.861 2.120 21.044 -0.5961 -0.3266 -0.4695 +47869TIP3 H153670 10.784 2.172 21.022 0.2479 1.3566 0.3389 +47869TIP3 H253671 10.839 2.080 21.128 -0.1746 1.1398 0.3738 +47870TIP3 OH253672 7.129 10.038 1.692 0.1613 0.1250 -0.4601 +47870TIP3 H153673 7.156 10.058 1.602 0.6004 -0.9374 -0.5785 +47870TIP3 H253674 7.178 10.101 1.745 0.3161 0.4052 -0.9252 +47871TIP3 OH253675 1.516 6.189 13.202 0.0902 0.1593 -0.1851 +47871TIP3 H153676 1.497 6.273 13.160 -0.1780 0.6416 0.8567 +47871TIP3 H253677 1.433 6.163 13.241 0.1893 -0.5735 -0.4583 +47872TIP3 OH253678 5.785 0.335 3.022 0.1872 -0.1227 0.3693 +47872TIP3 H153679 5.868 0.381 3.019 -0.0924 0.4131 0.6404 +47872TIP3 H253680 5.742 0.368 3.101 -0.3239 -0.3229 0.1830 +47873TIP3 OH253681 4.202 6.496 19.549 0.1200 0.5884 0.0881 +47873TIP3 H153682 4.232 6.406 19.537 -0.3212 0.3201 0.9156 +47873TIP3 H253683 4.171 6.523 19.463 -0.0191 -0.1563 -0.1049 +47874TIP3 OH253684 4.053 6.580 21.197 0.2231 -0.1012 0.0465 +47874TIP3 H153685 4.011 6.506 21.239 -3.1099 1.5659 0.0018 +47874TIP3 H253686 3.981 6.634 21.166 2.4930 2.0915 -1.8770 +47875TIP3 OH253687 8.457 1.706 0.264 0.1593 0.8673 -0.2007 +47875TIP3 H153688 8.375 1.704 0.313 0.5158 0.1164 0.3740 +47875TIP3 H253689 8.434 1.670 0.178 -0.4565 2.1502 -0.6041 +47876TIP3 OH253690 2.221 0.775 0.372 0.1524 -0.2979 0.2057 +47876TIP3 H153691 2.161 0.785 0.299 -0.2952 0.7955 0.7064 +47876TIP3 H253692 2.211 0.855 0.423 3.4779 0.8785 -0.7277 +47877TIP3 OH253693 8.269 5.608 15.042 0.7572 -0.0731 -0.2994 +47877TIP3 H153694 8.175 5.623 15.033 0.1408 -2.9316 0.5069 +47877TIP3 H253695 8.297 5.675 15.105 -0.6798 0.9224 -0.6598 +47878TIP3 OH253696 3.205 8.628 18.837 -0.5652 -0.5113 0.0290 +47878TIP3 H153697 3.290 8.665 18.863 -0.5523 -0.7700 0.3596 +47878TIP3 H253698 3.190 8.662 18.749 -1.0930 1.2057 0.7532 +47879TIP3 OH253699 8.402 10.294 22.281 0.1259 -0.1137 0.2754 +47879TIP3 H153700 8.468 10.225 22.278 -0.2353 -0.4237 -1.1200 +47879TIP3 H253701 8.396 10.325 22.191 -0.6551 0.8589 0.6433 +47880TIP3 OH253702 2.872 7.070 21.689 0.4328 0.0020 -0.3354 +47880TIP3 H153703 2.786 7.029 21.683 0.5403 -0.4017 0.7210 +47880TIP3 H253704 2.857 7.150 21.740 0.6006 0.1784 -0.5628 +47881TIP3 OH253705 9.682 1.482 22.442 -0.3530 -0.3790 -0.4899 +47881TIP3 H153706 9.592 1.513 22.450 -0.2950 -0.1179 -0.8404 +47881TIP3 H253707 9.692 1.460 22.349 0.4919 1.3039 -0.8486 +47882TIP3 OH253708 10.001 6.048 2.695 -0.5212 -0.2802 -0.2634 +47882TIP3 H153709 9.971 6.068 2.606 0.6689 0.0573 -0.6178 +47882TIP3 H253710 9.964 5.962 2.714 -4.1163 1.2540 0.5134 +47883TIP3 OH253711 7.576 8.275 20.124 0.2514 -0.3285 -0.3110 +47883TIP3 H153712 7.599 8.304 20.035 1.7288 0.2500 0.2209 +47883TIP3 H253713 7.642 8.208 20.144 2.4703 2.2290 1.7332 +47884TIP3 OH253714 7.360 2.427 3.336 0.4125 0.1487 -0.0465 +47884TIP3 H153715 7.406 2.500 3.293 1.2918 -0.5647 -0.3371 +47884TIP3 H253716 7.307 2.470 3.404 3.0035 0.8971 1.6655 +47885TIP3 OH253717 0.706 4.959 22.479 0.2452 -0.4027 0.1111 +47885TIP3 H153718 0.726 5.043 22.519 -0.7592 0.5773 -1.3162 +47885TIP3 H253719 0.783 4.938 22.426 -0.2669 0.6821 -1.1366 +47886TIP3 OH253720 3.507 11.402 1.267 -0.2797 -0.2969 -0.0717 +47886TIP3 H153721 3.598 11.381 1.285 0.1251 1.2988 -0.1177 +47886TIP3 H253722 3.511 11.473 1.202 -1.4366 1.6228 1.8156 +47887TIP3 OH253723 2.852 11.020 12.450 -0.3903 0.7074 -0.7379 +47887TIP3 H153724 2.793 10.950 12.476 2.1045 -1.3244 -0.1116 +47887TIP3 H253725 2.882 10.994 12.363 2.3160 -0.3764 0.4094 +47888TIP3 OH253726 3.707 0.173 1.425 -0.3160 -0.3787 -0.0573 +47888TIP3 H153727 3.797 0.204 1.424 -0.1236 -0.8830 0.8615 +47888TIP3 H253728 3.703 0.110 1.353 -0.1484 0.2118 -0.5908 +47889TIP3 OH253729 4.964 5.677 1.070 -0.4789 0.0528 -0.7892 +47889TIP3 H153730 4.924 5.639 0.991 -1.1477 0.7290 -0.7881 +47889TIP3 H253731 4.962 5.771 1.055 0.5057 0.1276 -0.4780 +47890TIP3 OH253732 2.051 2.036 21.920 0.5356 0.2011 0.2548 +47890TIP3 H153733 1.960 2.011 21.904 -0.4578 2.1897 2.2834 +47890TIP3 H253734 2.093 1.955 21.949 -0.3059 -0.9394 -1.5051 +47891TIP3 OH253735 7.862 4.578 2.328 0.1710 -0.0930 0.4633 +47891TIP3 H153736 7.861 4.646 2.396 0.0639 0.8846 -0.4879 +47891TIP3 H253737 7.931 4.605 2.268 -0.2722 -0.4967 -0.2425 +47892TIP3 OH253738 3.571 10.596 1.329 0.1996 -0.5476 0.1134 +47892TIP3 H153739 3.556 10.574 1.421 0.1122 -1.1995 -0.0568 +47892TIP3 H253740 3.501 10.658 1.308 0.7521 0.3216 0.7307 +47893TIP3 OH253741 6.406 8.644 1.110 -0.1079 -0.3291 -0.5500 +47893TIP3 H153742 6.381 8.560 1.073 -1.0328 -0.4587 0.3291 +47893TIP3 H253743 6.451 8.622 1.192 0.6135 0.0091 -0.8390 +47894TIP3 OH253744 6.412 0.271 3.026 0.2594 -0.3062 0.1017 +47894TIP3 H153745 6.401 0.207 2.956 0.0064 0.0060 -0.1521 +47894TIP3 H253746 6.340 0.333 3.013 1.0584 0.5815 -0.2623 +47895TIP3 OH253747 10.630 6.668 21.905 -0.0116 -0.2032 0.5727 +47895TIP3 H153748 10.640 6.696 21.814 0.9413 -2.0440 0.0586 +47895TIP3 H253749 10.618 6.750 21.954 -0.1203 0.8591 -1.1325 +47896TIP3 OH253750 0.593 9.753 20.206 0.0130 0.4378 -0.8269 +47896TIP3 H153751 0.669 9.744 20.264 0.3199 -0.4779 -1.3522 +47896TIP3 H253752 0.539 9.676 20.225 -1.3299 1.5794 0.2778 +47897TIP3 OH253753 7.772 6.259 0.931 -0.7587 0.2116 -0.3194 +47897TIP3 H153754 7.712 6.233 1.001 1.6766 0.4619 2.0226 +47897TIP3 H253755 7.747 6.349 0.910 -0.6628 0.6827 1.3606 +47898TIP3 OH253756 2.209 11.130 22.430 0.0064 0.4465 -0.0087 +47898TIP3 H153757 2.211 11.035 22.419 -2.2004 0.3472 -0.0109 +47898TIP3 H253758 2.297 11.159 22.405 0.7552 -1.5876 0.0961 +47899TIP3 OH253759 8.190 1.209 3.669 -0.4510 0.2799 -0.1185 +47899TIP3 H153760 8.211 1.300 3.691 -0.7610 0.4349 -0.4473 +47899TIP3 H253761 8.244 1.157 3.728 0.4835 0.6717 -0.6116 +47900TIP3 OH253762 5.798 2.922 22.281 -0.0655 -0.4540 0.2016 +47900TIP3 H153763 5.860 2.853 22.256 0.5707 0.2125 -0.0730 +47900TIP3 H253764 5.852 2.996 22.306 -0.7347 -0.3025 1.2548 +47901TIP3 OH253765 8.963 7.394 0.029 -0.0113 0.0502 0.7933 +47901TIP3 H153766 8.954 7.391 -0.066 0.9914 0.1840 0.6770 +47901TIP3 H253767 9.015 7.473 0.046 -2.7802 1.8086 1.7136 +47902TIP3 OH253768 4.937 2.180 1.440 0.2438 -0.6861 0.3769 +47902TIP3 H153769 4.953 2.136 1.357 1.8592 -1.8979 1.2863 +47902TIP3 H253770 4.896 2.114 1.496 0.1604 -0.2131 0.8919 +47903TIP3 OH253771 11.217 10.474 2.604 -0.4110 -0.3642 -0.0674 +47903TIP3 H153772 11.193 10.565 2.617 0.3282 -0.1462 -0.1804 +47903TIP3 H253773 11.165 10.446 2.529 0.1584 0.2904 -0.7218 +47904TIP3 OH253774 2.280 3.498 0.218 0.5732 -0.0092 0.1550 +47904TIP3 H153775 2.293 3.529 0.307 0.2792 0.4876 0.0295 +47904TIP3 H253776 2.277 3.403 0.226 0.3887 0.0389 0.6981 +47905TIP3 OH253777 3.841 9.304 19.544 -0.7391 0.1510 -0.6464 +47905TIP3 H153778 3.916 9.359 19.566 -0.9050 0.7494 -1.5108 +47905TIP3 H253779 3.807 9.341 19.462 -2.5819 0.5418 0.2265 +47906TIP3 OH253780 0.009 7.315 0.487 -0.1390 0.6402 0.5888 +47906TIP3 H153781 0.032 7.240 0.433 1.7329 1.6187 -0.0733 +47906TIP3 H253782 0.051 7.298 0.571 -1.3051 0.0892 1.0766 +47907TIP3 OH253783 10.848 5.881 20.022 -0.7965 -0.0425 -0.0533 +47907TIP3 H153784 10.870 5.948 20.087 0.3147 -0.4266 -0.0133 +47907TIP3 H253785 10.931 5.862 19.979 -1.0333 -1.5977 0.1208 +47908TIP3 OH253786 11.065 9.759 22.235 -0.1753 0.2109 -0.5174 +47908TIP3 H153787 11.157 9.737 22.217 -0.5483 -0.8761 -1.1898 +47908TIP3 H253788 11.018 9.728 22.158 -1.5828 -2.5815 1.3392 +47909TIP3 OH253789 2.391 7.091 19.177 0.5722 0.6881 -0.2593 +47909TIP3 H153790 2.300 7.116 19.164 -0.1879 -1.6370 0.1267 +47909TIP3 H253791 2.431 7.100 19.091 -0.4656 0.1215 -0.8180 +47910TIP3 OH253792 6.075 9.511 0.265 0.5892 0.1588 -0.0070 +47910TIP3 H153793 6.025 9.540 0.189 -2.8605 -2.3335 1.0647 +47910TIP3 H253794 6.129 9.439 0.233 -0.4240 -0.4983 -0.2946 +47911TIP3 OH253795 7.309 4.326 2.178 -0.4651 -0.5988 -0.3259 +47911TIP3 H153796 7.305 4.395 2.245 1.6531 -0.7755 0.0414 +47911TIP3 H253797 7.265 4.251 2.219 0.9351 -0.7527 0.9812 +47912TIP3 OH253798 10.410 0.463 1.935 -0.1181 0.5500 0.6617 +47912TIP3 H153799 10.461 0.398 1.983 3.0144 0.8972 -1.8547 +47912TIP3 H253800 10.394 0.533 1.999 -1.0368 -1.3212 2.6065 +47913TIP3 OH253801 6.198 0.445 19.966 0.1615 -0.2427 -0.0283 +47913TIP3 H153802 6.103 0.444 19.949 0.0103 -1.4292 0.7495 +47913TIP3 H253803 6.206 0.427 20.060 1.1941 -2.3769 -0.4600 +47914TIP3 OH253804 6.934 0.364 20.379 0.3665 -0.4767 0.5257 +47914TIP3 H153805 7.001 0.403 20.435 1.1719 -2.9121 1.3816 +47914TIP3 H253806 6.982 0.332 20.302 -0.0364 -0.8929 0.4395 +47915TIP3 OH253807 3.823 6.611 2.079 0.4932 -0.2723 0.0376 +47915TIP3 H153808 3.867 6.695 2.092 2.3402 -1.0016 -1.0888 +47915TIP3 H253809 3.771 6.598 2.158 -1.0760 2.6061 -0.4025 +47916TIP3 OH253810 7.293 10.462 3.186 0.1882 0.5495 -0.2041 +47916TIP3 H153811 7.353 10.433 3.255 -1.4573 0.3885 1.2488 +47916TIP3 H253812 7.242 10.532 3.227 -1.4646 -0.1728 -0.9336 +47917TIP3 OH253813 1.209 11.115 20.748 -0.0773 -0.2444 -0.3395 +47917TIP3 H153814 1.203 11.104 20.653 0.3367 -0.0321 -0.3936 +47917TIP3 H253815 1.121 11.142 20.774 -0.5349 -1.4953 -0.4869 +47918TIP3 OH253816 3.027 8.891 1.023 -0.3314 0.3452 -0.0241 +47918TIP3 H153817 3.010 8.894 0.929 -0.7287 -2.8370 -0.1347 +47918TIP3 H253818 3.123 8.886 1.029 -0.3252 0.1571 -0.2667 +47919TIP3 OH253819 7.119 3.705 20.001 0.1536 0.6610 0.1830 +47919TIP3 H153820 7.160 3.623 20.028 1.0416 1.5232 1.5284 +47919TIP3 H253821 7.044 3.678 19.948 -1.1304 -1.1223 2.7371 +47920TIP3 OH253822 9.755 4.957 1.578 0.6660 0.3088 0.1383 +47920TIP3 H153823 9.768 4.908 1.659 -1.8978 -0.1006 0.4120 +47920TIP3 H253824 9.842 4.987 1.552 1.7361 -0.8385 2.2199 +47921TIP3 OH253825 6.961 4.464 0.789 -0.8650 -0.0909 -0.3547 +47921TIP3 H153826 6.931 4.534 0.731 -2.1090 -0.2622 0.0576 +47921TIP3 H253827 7.011 4.510 0.857 1.0550 0.0630 -1.7903 +47922TIP3 OH253828 10.667 9.369 19.607 -0.4101 -0.3293 0.1255 +47922TIP3 H153829 10.623 9.303 19.660 -0.1329 -0.2218 0.4892 +47922TIP3 H253830 10.710 9.318 19.538 0.6762 -0.6476 1.0038 +47923TIP3 OH253831 2.789 3.768 2.525 0.2788 -0.3042 -0.4106 +47923TIP3 H153832 2.701 3.750 2.558 0.3655 -0.6749 -0.3835 +47923TIP3 H253833 2.847 3.712 2.578 0.5790 0.2683 -0.1157 +47924TIP3 OH253834 1.632 0.813 1.559 -0.2702 0.1359 -0.5203 +47924TIP3 H153835 1.697 0.829 1.491 0.1890 -0.0107 -0.1269 +47924TIP3 H253836 1.588 0.897 1.571 -1.9348 -0.3788 -2.5790 +47925TIP3 OH253837 9.737 5.294 0.253 0.1390 -0.2262 0.0975 +47925TIP3 H153838 9.692 5.267 0.333 0.2519 0.0230 0.2436 +47925TIP3 H253839 9.828 5.266 0.265 0.1502 -0.2164 0.0407 +47926TIP3 OH253840 7.206 9.707 1.424 -0.5123 0.1383 -0.2748 +47926TIP3 H153841 7.166 9.657 1.353 -1.5519 -0.5920 0.7953 +47926TIP3 H253842 7.238 9.787 1.382 0.7215 -1.1461 -1.9423 +47927TIP3 OH253843 7.949 9.446 2.849 -0.9300 0.1136 0.6099 +47927TIP3 H153844 7.881 9.502 2.813 -1.0444 -0.1514 0.4185 +47927TIP3 H253845 7.984 9.398 2.774 0.5815 1.4072 0.4192 +47928TIP3 OH253846 1.396 2.201 0.783 -0.3014 -0.4702 -0.0769 +47928TIP3 H153847 1.488 2.226 0.797 -0.7419 -0.2272 3.1845 +47928TIP3 H253848 1.349 2.284 0.782 -0.6378 -0.6631 -0.2418 +47929TIP3 OH253849 7.712 4.395 21.930 0.0465 0.8321 0.0985 +47929TIP3 H153850 7.790 4.420 21.880 1.2205 -0.1472 1.3499 +47929TIP3 H253851 7.698 4.303 21.906 -0.1887 0.7543 0.5390 +47930TIP3 OH253852 9.370 8.037 1.199 0.2692 0.3326 -0.7390 +47930TIP3 H153853 9.279 8.008 1.186 -0.1847 0.7255 1.2682 +47930TIP3 H253854 9.422 7.975 1.149 -0.9751 -1.0811 -0.3450 +47931TIP3 OH253855 11.004 7.378 20.450 -0.4254 -0.1409 -0.2127 +47931TIP3 H153856 11.022 7.285 20.467 -1.3151 -0.0561 1.3980 +47931TIP3 H253857 10.935 7.401 20.513 -0.3796 1.5587 -0.7368 +47932TIP3 OH253858 4.591 5.078 2.449 -0.5605 0.2236 -0.7956 +47932TIP3 H153859 4.573 5.047 2.360 -1.5502 2.0939 -1.3075 +47932TIP3 H253860 4.558 5.168 2.450 1.8226 1.1810 0.6651 +47933TIP3 OH253861 1.867 1.442 22.288 0.1030 -0.3007 -0.2773 +47933TIP3 H153862 1.830 1.356 22.269 -0.0639 -0.6531 1.5243 +47933TIP3 H253863 1.956 1.438 22.252 -0.2137 -0.8695 -1.0315 +47934TIP3 OH253864 7.939 2.271 21.318 0.1113 0.2068 -0.3826 +47934TIP3 H153865 7.976 2.266 21.406 0.5706 -1.9471 -0.6491 +47934TIP3 H253866 7.889 2.353 21.318 0.1959 0.3204 1.8300 +47935TIP3 OH253867 2.252 5.389 21.833 -0.2886 0.5785 1.0579 +47935TIP3 H153868 2.228 5.471 21.877 1.4971 1.5476 0.3178 +47935TIP3 H253869 2.180 5.372 21.773 -0.3112 2.0592 0.6301 +47936TIP3 OH253870 4.659 1.596 2.881 -0.5048 -0.2850 -0.0556 +47936TIP3 H153871 4.625 1.508 2.899 -0.6313 -0.1033 0.6148 +47936TIP3 H253872 4.587 1.654 2.904 -0.3915 0.0028 -0.4227 +47937TIP3 OH253873 7.489 10.690 2.656 0.3091 0.1192 0.5390 +47937TIP3 H153874 7.580 10.719 2.644 -0.2256 1.3579 -0.7912 +47937TIP3 H253875 7.464 10.656 2.570 -0.5112 -0.1330 0.8789 +47938TIP3 OH253876 5.313 4.182 19.780 0.5274 0.1786 0.5249 +47938TIP3 H153877 5.407 4.166 19.788 0.8426 1.1917 -0.8086 +47938TIP3 H253878 5.272 4.102 19.813 1.8866 -0.8406 -0.1796 +47939TIP3 OH253879 3.448 10.888 3.212 -0.2236 0.2343 0.0576 +47939TIP3 H153880 3.401 10.819 3.258 0.3367 0.1480 0.5087 +47939TIP3 H253881 3.409 10.969 3.245 -0.3157 0.1559 0.1426 +47940TIP3 OH253882 0.337 0.419 18.504 -0.1632 0.7513 0.1512 +47940TIP3 H153883 0.267 0.380 18.556 -1.0666 -1.2706 -2.3489 +47940TIP3 H253884 0.331 0.513 18.522 -1.7684 0.3699 1.9886 +47941TIP3 OH253885 2.484 11.134 1.703 -0.5156 -0.2602 -0.4486 +47941TIP3 H153886 2.435 11.054 1.684 0.8649 -1.4206 0.7460 +47941TIP3 H253887 2.569 11.121 1.662 -0.1005 0.3846 0.1837 +47942TIP3 OH253888 8.097 7.609 22.380 0.1957 0.2380 -0.3881 +47942TIP3 H153889 8.062 7.694 22.404 -0.1655 0.1082 -0.4542 +47942TIP3 H253890 8.112 7.615 22.286 1.5410 0.7204 -0.1726 +47943TIP3 OH253891 10.168 3.830 3.221 -0.4601 -0.1395 0.9689 +47943TIP3 H153892 10.223 3.855 3.147 1.4692 0.4262 2.5037 +47943TIP3 H253893 10.090 3.792 3.182 1.3343 -1.7131 -1.3492 +47944TIP3 OH253894 1.492 11.088 22.517 -0.0901 -0.3389 -0.2635 +47944TIP3 H153895 1.405 11.118 22.542 0.2046 1.8074 -1.5793 +47944TIP3 H253896 1.480 11.047 22.432 0.0328 -0.9908 0.0284 +47945TIP3 OH253897 10.781 10.800 2.090 0.3295 -0.0901 0.2128 +47945TIP3 H153898 10.814 10.710 2.078 -0.1222 0.0236 -2.9741 +47945TIP3 H253899 10.859 10.851 2.110 0.5487 -1.1681 2.4392 +47946TIP3 OH253900 5.756 3.494 21.931 0.3441 0.2813 -1.0665 +47946TIP3 H153901 5.827 3.513 21.992 1.2352 -0.6647 -1.7648 +47946TIP3 H253902 5.725 3.407 21.956 0.0687 0.2939 -1.3576 +47947TIP3 OH253903 1.508 3.765 21.502 -0.0513 -0.3207 -0.4860 +47947TIP3 H153904 1.516 3.685 21.554 -1.1626 0.6621 1.2888 +47947TIP3 H253905 1.414 3.775 21.486 0.0037 0.9480 -0.1318 +47948TIP3 OH253906 8.530 5.162 21.154 0.1384 -0.3194 -0.0672 +47948TIP3 H153907 8.622 5.142 21.137 0.0698 0.6537 -1.7765 +47948TIP3 H253908 8.504 5.217 21.081 -2.0380 -1.2439 -0.0415 +47949TIP3 OH253909 10.019 4.022 19.997 0.2778 0.2697 0.2007 +47949TIP3 H153910 10.021 3.940 20.048 1.0270 -1.0626 -1.8538 +47949TIP3 H253911 10.111 4.048 19.989 0.1674 0.4789 -0.4234 +47950TIP3 OH253912 6.341 11.548 18.383 0.3647 0.2698 -0.0458 +47950TIP3 H153913 6.254 11.554 18.423 -0.4929 0.3854 -1.8664 +47950TIP3 H253914 6.367 11.638 18.368 1.5042 0.3169 1.8419 +47951TIP3 OH253915 3.799 11.563 20.942 0.3133 0.3394 0.1834 +47951TIP3 H153916 3.725 11.618 20.967 0.2254 0.0610 0.5437 +47951TIP3 H253917 3.760 11.481 20.911 0.3711 1.0315 -1.8472 +47952TIP3 OH253918 5.292 4.628 21.395 -0.1653 -0.2157 1.0351 +47952TIP3 H153919 5.226 4.621 21.326 -0.4200 1.2510 1.0937 +47952TIP3 H253920 5.245 4.663 21.471 0.3276 -0.8099 1.6312 +47953TIP3 OH253921 1.119 10.147 20.629 -0.2477 -0.1764 -0.6483 +47953TIP3 H153922 1.114 10.232 20.585 -0.9537 0.5505 0.7434 +47953TIP3 H253923 1.209 10.117 20.614 -0.1794 0.4972 -1.6996 +47954TIP3 OH253924 9.007 7.014 20.677 0.1805 0.0212 0.0648 +47954TIP3 H153925 9.051 7.078 20.620 1.8254 -2.1866 -1.3187 +47954TIP3 H253926 8.931 6.985 20.626 0.4662 -0.4291 -0.1097 +47955TIP3 OH253927 7.878 5.251 3.522 0.5873 0.0732 -0.3193 +47955TIP3 H153928 7.792 5.226 3.554 0.0324 0.5386 -1.4106 +47955TIP3 H253929 7.863 5.332 3.472 1.2949 -0.9486 -2.2683 +47956TIP3 OH253930 1.182 2.179 1.253 -0.0961 0.0401 0.4340 +47956TIP3 H153931 1.140 2.107 1.301 0.8952 -0.9999 -0.2198 +47956TIP3 H253932 1.171 2.255 1.310 -0.7331 -0.7232 1.3653 +47957TIP3 OH253933 5.931 6.944 20.768 0.2904 0.3278 0.3909 +47957TIP3 H153934 5.946 6.902 20.683 0.4592 1.0984 0.0279 +47957TIP3 H253935 5.973 6.887 20.831 -1.5581 -1.3409 0.2093 +47958TIP3 OH253936 9.607 0.674 0.480 0.0487 0.1541 -0.1343 +47958TIP3 H153937 9.605 0.619 0.558 0.7579 -1.1079 -0.9494 +47958TIP3 H253938 9.600 0.611 0.407 -0.5264 1.2775 -1.0835 +47959TIP3 OH253939 2.278 7.512 0.301 0.1207 -0.0861 0.6077 +47959TIP3 H153940 2.357 7.528 0.353 -0.2549 -0.1018 1.1936 +47959TIP3 H253941 2.225 7.454 0.355 -0.1574 -0.3377 0.0790 +47960TIP3 OH253942 9.694 9.834 20.400 -0.2369 -0.3813 0.0083 +47960TIP3 H153943 9.715 9.922 20.432 1.0885 -0.4856 -0.5299 +47960TIP3 H253944 9.598 9.835 20.389 -0.2911 0.8336 0.4449 +47961TIP3 OH253945 5.422 5.910 2.139 0.0577 -0.4153 -0.4444 +47961TIP3 H153946 5.348 5.864 2.100 -0.6003 -0.5046 0.8295 +47961TIP3 H253947 5.425 5.879 2.230 0.8431 0.5559 -0.1081 +47962TIP3 OH253948 0.488 9.930 22.021 0.8301 -0.2649 0.2691 +47962TIP3 H153949 0.417 9.942 21.958 0.2385 0.3681 1.0533 +47962TIP3 H253950 0.554 9.880 21.972 0.2430 -0.0745 -0.7513 +47963TIP3 OH253951 6.215 10.611 1.577 -0.2843 0.1995 -0.5283 +47963TIP3 H153952 6.180 10.688 1.622 0.2537 1.4259 -2.1089 +47963TIP3 H253953 6.168 10.537 1.615 -2.3865 1.4960 -0.4628 +47964TIP3 OH253954 5.739 0.315 19.814 0.5597 -0.2546 0.2529 +47964TIP3 H153955 5.813 0.325 19.875 0.0081 -0.2838 0.9391 +47964TIP3 H253956 5.743 0.224 19.787 -0.0906 -0.6696 1.4548 +47965TIP3 OH253957 6.338 1.741 1.327 -0.1265 0.2994 0.3670 +47965TIP3 H153958 6.361 1.668 1.270 -2.4722 -2.2741 2.3960 +47965TIP3 H253959 6.384 1.723 1.409 -0.1139 1.5668 0.6566 +47966TIP3 OH253960 3.703 3.471 21.197 -0.4071 0.1589 0.2131 +47966TIP3 H153961 3.662 3.386 21.186 1.2621 -0.7668 0.7283 +47966TIP3 H253962 3.740 3.492 21.111 -0.3262 0.0898 0.2300 +47967TIP3 OH253963 1.154 9.844 1.522 -0.2528 -0.0761 -0.0390 +47967TIP3 H153964 1.201 9.820 1.602 -0.0944 -1.6345 -0.5715 +47967TIP3 H253965 1.218 9.895 1.471 0.1145 -0.2816 0.2124 +47968TIP3 OH253966 8.707 5.060 20.951 0.3041 -0.3575 -0.1845 +47968TIP3 H153967 8.778 5.084 20.891 0.1654 -0.3485 -0.3465 +47968TIP3 H253968 8.627 5.068 20.898 0.0664 0.8090 0.3299 +47969TIP3 OH253969 0.877 9.174 22.332 0.4780 -0.7484 0.0377 +47969TIP3 H153970 0.816 9.147 22.400 -1.9244 -0.6379 -1.9236 +47969TIP3 H253971 0.932 9.097 22.317 -1.3728 -2.0577 -0.3667 +47970TIP3 OH253972 3.516 4.610 21.628 0.2185 -0.0156 1.0076 +47970TIP3 H153973 3.543 4.700 21.649 2.2480 -0.7933 2.0010 +47970TIP3 H253974 3.511 4.608 21.533 -0.9192 1.4087 1.0016 +47971TIP3 OH253975 11.385 2.687 0.578 -0.3696 -0.3305 0.2790 +47971TIP3 H153976 11.318 2.715 0.641 -0.0813 -1.8394 1.3094 +47971TIP3 H253977 11.339 2.683 0.495 -1.2264 -0.0360 0.7202 +47972TIP3 OH253978 10.794 8.883 2.434 0.2163 -0.2440 -0.5651 +47972TIP3 H153979 10.881 8.850 2.457 -0.3358 -0.3920 1.5313 +47972TIP3 H253980 10.737 8.851 2.504 -1.8869 -1.5354 -2.6993 +47973TIP3 OH253981 4.236 5.692 21.728 0.7010 -0.4366 0.1325 +47973TIP3 H153982 4.257 5.673 21.637 0.8305 -2.5917 0.5614 +47973TIP3 H253983 4.237 5.788 21.733 -0.5959 -0.2002 -2.3938 +47974TIP3 OH253984 9.196 8.686 22.367 -0.6564 -0.2971 -0.1838 +47974TIP3 H153985 9.242 8.638 22.435 -1.9121 0.9048 1.5894 +47974TIP3 H253986 9.103 8.675 22.387 -1.0141 1.4867 -0.6699 +47975TIP3 OH253987 3.111 1.777 1.735 0.4346 0.1710 0.2196 +47975TIP3 H153988 3.177 1.708 1.740 1.8038 1.4354 0.3317 +47975TIP3 H253989 3.048 1.746 1.670 1.2810 -0.9410 -0.0992 +47976TIP3 OH253990 6.938 3.780 1.569 0.4102 -0.4815 0.1143 +47976TIP3 H153991 6.852 3.822 1.561 0.2998 -0.7975 -0.3910 +47976TIP3 H253992 6.984 3.833 1.634 0.0266 0.0085 -0.0009 +47977TIP3 OH253993 10.637 3.557 21.828 0.0560 0.2454 0.1242 +47977TIP3 H153994 10.598 3.612 21.760 0.8462 2.4534 1.3309 +47977TIP3 H253995 10.697 3.499 21.781 1.3617 2.4084 -1.0289 +47978TIP3 OH253996 1.907 1.881 19.464 0.4503 0.1479 -0.1552 +47978TIP3 H153997 1.863 1.797 19.453 0.3114 0.1032 0.6803 +47978TIP3 H253998 1.845 1.935 19.514 0.8433 0.4889 -0.0269 +47979TIP3 OH253999 2.488 3.635 21.038 -0.2726 0.2980 0.2232 +47979TIP3 H154000 2.498 3.666 21.128 -0.7783 0.3447 0.2679 +47979TIP3 H254001 2.551 3.563 21.030 0.1099 0.6014 0.4668 +47980TIP3 OH254002 0.341 3.824 18.520 -0.0102 -0.5640 -0.2216 +47980TIP3 H154003 0.330 3.819 18.425 -0.9643 1.4909 -0.2694 +47980TIP3 H254004 0.407 3.892 18.534 -1.2436 0.5308 0.5887 +47981TIP3 OH254005 0.565 0.556 18.726 -0.1497 0.5796 0.1005 +47981TIP3 H154006 0.565 0.480 18.668 -1.5724 -1.2078 2.2881 +47981TIP3 H254007 0.507 0.619 18.683 -0.2890 -0.2232 -0.9424 +47982TIP3 OH254008 2.115 6.445 22.078 -0.6104 0.4872 0.1187 +47982TIP3 H154009 2.136 6.521 22.023 -1.7254 0.3459 -0.5331 +47982TIP3 H254010 2.196 6.427 22.126 0.6371 0.2480 -1.9406 +47983TIP3 OH254011 5.358 6.945 21.900 -0.0169 -0.4266 -0.3955 +47983TIP3 H154012 5.373 6.903 21.985 0.2100 0.0783 -0.1831 +47983TIP3 H254013 5.399 6.887 21.837 0.9952 -0.1308 -0.0224 +47984TIP3 OH254014 9.841 2.775 2.189 0.3494 0.4097 0.5577 +47984TIP3 H154015 9.908 2.767 2.256 -0.0968 -1.3326 0.8344 +47984TIP3 H254016 9.876 2.840 2.128 0.8127 1.9711 2.3753 +47985TIP3 OH254017 11.214 1.741 19.831 0.3866 0.6706 -0.2243 +47985TIP3 H154018 11.177 1.741 19.919 0.4342 -0.9262 -0.1850 +47985TIP3 H254019 11.307 1.723 19.845 0.0868 -1.4284 -0.6810 +47986TIP3 OH254020 1.435 6.358 20.924 -0.5273 -0.8592 -0.2009 +47986TIP3 H154021 1.473 6.270 20.926 -1.5984 -1.5481 -3.5167 +47986TIP3 H254022 1.426 6.382 21.016 0.3479 -3.9791 0.8375 +47987TIP3 OH254023 5.149 1.727 1.959 0.3516 0.2614 0.3573 +47987TIP3 H154024 5.203 1.806 1.960 0.3583 0.2825 -0.5330 +47987TIP3 H254025 5.211 1.656 1.973 0.6302 0.2894 -0.6130 +47988TIP3 OH254026 2.564 2.516 21.372 0.5400 0.2305 0.3475 +47988TIP3 H154027 2.657 2.490 21.376 0.2898 -0.7097 0.3391 +47988TIP3 H254028 2.530 2.496 21.459 -0.6146 -3.3598 -0.7569 +47989TIP3 OH254029 10.641 8.340 2.477 -0.1326 0.0669 0.1977 +47989TIP3 H154030 10.718 8.288 2.497 -0.4206 -0.3128 0.3242 +47989TIP3 H254031 10.643 8.351 2.382 -1.1432 -1.8951 -0.1044 +47990TIP3 OH254032 7.708 5.507 19.778 -0.0332 0.0847 -0.9031 +47990TIP3 H154033 7.646 5.530 19.848 -0.3158 -1.2431 -0.7033 +47990TIP3 H254034 7.789 5.488 19.824 -0.7210 -2.6835 -0.6941 +47991TIP3 OH254035 6.741 10.467 2.392 -0.5249 -0.0443 0.0544 +47991TIP3 H154036 6.681 10.458 2.466 -2.5393 1.1050 -1.3247 +47991TIP3 H254037 6.782 10.381 2.384 -1.9336 -0.8584 1.1411 +47992TIP3 OH254038 1.437 9.722 18.893 -0.1369 0.2726 -0.1410 +47992TIP3 H154039 1.429 9.768 18.977 -0.9785 1.8985 -1.0519 +47992TIP3 H254040 1.352 9.732 18.851 -0.6614 -2.9514 -0.0682 +47993TIP3 OH254041 10.927 6.799 22.233 -0.0716 0.2494 -0.0232 +47993TIP3 H154042 10.980 6.873 22.202 -1.6420 0.3113 -2.9083 +47993TIP3 H254043 10.936 6.801 22.328 1.5712 2.8794 -0.1356 +47994TIP3 OH254044 10.933 0.727 20.444 0.3293 0.1318 -0.2164 +47994TIP3 H154045 10.991 0.801 20.431 -0.5284 0.9136 0.3049 +47994TIP3 H254046 10.919 0.723 20.539 0.6128 -0.8898 -0.2038 +47995TIP3 OH254047 0.455 5.031 1.873 -0.1635 0.1077 -0.2435 +47995TIP3 H154048 0.422 4.957 1.925 -1.6369 0.2888 -0.8781 +47995TIP3 H254049 0.382 5.092 1.868 0.9044 1.4422 -0.0829 +47996TIP3 OH254050 6.292 1.730 19.088 0.3774 0.0863 -0.4269 +47996TIP3 H154051 6.322 1.678 19.014 1.2468 -1.0529 0.6830 +47996TIP3 H254052 6.364 1.790 19.107 0.5212 -0.2309 0.0408 +47997TIP3 OH254053 0.386 11.397 0.791 -0.0691 -0.4626 0.0756 +47997TIP3 H154054 0.306 11.397 0.843 -0.4615 -2.1519 -0.4739 +47997TIP3 H254055 0.443 11.335 0.836 1.7193 2.0365 1.5198 +47998TIP3 OH254056 2.153 8.740 3.582 0.2923 0.0085 0.4230 +47998TIP3 H154057 2.081 8.802 3.571 -2.1429 -1.8698 3.8359 +47998TIP3 H254058 2.156 8.691 3.500 0.3748 2.6044 -1.2411 +47999TIP3 OH254059 6.630 9.336 20.337 0.3308 -0.1101 -0.2099 +47999TIP3 H154060 6.630 9.414 20.392 0.6764 -0.2838 0.0396 +47999TIP3 H254061 6.654 9.265 20.397 -0.1220 -0.4321 -0.4005 +48000TIP3 OH254062 10.499 5.232 21.023 -0.0659 -0.4904 0.0461 +48000TIP3 H154063 10.495 5.275 21.109 -2.2634 0.2436 -0.3627 +48000TIP3 H254064 10.490 5.139 21.043 -0.1422 -0.3623 0.6519 +48001TIP3 OH254065 7.271 7.389 0.742 0.4004 -0.3084 0.8392 +48001TIP3 H154066 7.205 7.383 0.673 0.0833 0.1146 1.1001 +48001TIP3 H254067 7.279 7.300 0.776 0.0840 -0.3930 0.6886 +48002TIP3 OH254068 0.718 9.856 21.790 0.0640 0.2830 0.0184 +48002TIP3 H154069 0.778 9.790 21.826 0.3205 0.5340 0.0514 +48002TIP3 H254070 0.689 9.819 21.707 0.2203 0.1326 0.0298 +48003TIP3 OH254071 3.354 3.016 0.466 -0.4122 0.2438 0.2149 +48003TIP3 H154072 3.261 3.036 0.464 -0.3391 1.7713 3.9227 +48003TIP3 H254073 3.360 2.923 0.446 -2.5171 0.3789 -1.3620 +48004TIP3 OH254074 11.024 8.750 2.375 -0.0429 0.2353 -0.5820 +48004TIP3 H154075 10.988 8.662 2.388 -3.7730 1.5262 -0.9178 +48004TIP3 H254076 11.052 8.751 2.284 -0.9748 -0.3264 -0.8912 +48005TIP3 OH254077 10.498 5.444 0.562 0.0614 0.7794 0.0669 +48005TIP3 H154078 10.419 5.496 0.574 -1.2032 -0.8166 -0.8074 +48005TIP3 H254079 10.525 5.420 0.650 -2.2493 -1.1511 0.3586 +48006TIP3 OH254080 11.041 0.923 4.152 0.1333 0.2450 0.4951 +48006TIP3 H154081 11.125 0.897 4.191 0.7450 -0.2785 -1.0957 +48006TIP3 H254082 11.036 1.017 4.168 0.7920 0.2077 1.0112 +48007TIP3 OH254083 5.253 2.344 1.516 -0.0593 -0.5989 0.8889 +48007TIP3 H154084 5.251 2.354 1.421 0.2842 0.5393 0.9884 +48007TIP3 H254085 5.181 2.400 1.547 -1.0897 -2.0485 1.2340 +48008TIP3 OH254086 0.230 10.063 20.752 -0.0142 0.3796 -0.0218 +48008TIP3 H154087 0.148 10.076 20.705 0.1061 0.2487 -0.2678 +48008TIP3 H254088 0.213 9.992 20.813 -0.3369 0.9199 0.5290 +48009TIP3 OH254089 7.336 10.080 3.207 -0.8433 1.1164 -0.1744 +48009TIP3 H154090 7.345 9.985 3.202 -0.4792 1.1537 -0.2495 +48009TIP3 H254091 7.394 10.106 3.278 -1.3799 1.2270 0.2294 +48010TIP3 OH254092 9.654 10.097 0.854 -0.0296 0.1379 -0.4900 +48010TIP3 H154093 9.720 10.061 0.913 -0.3008 0.1331 -0.1867 +48010TIP3 H254094 9.611 10.166 0.905 0.7990 1.2251 -1.2230 +48011TIP3 OH254095 8.482 5.085 19.570 -0.1563 -0.5048 -0.1461 +48011TIP3 H154096 8.572 5.070 19.541 -0.3571 0.3226 -1.2914 +48011TIP3 H254097 8.437 5.118 19.491 -1.7874 -2.1489 0.0246 +48012TIP3 OH254098 10.724 3.958 21.332 -0.1482 -0.2033 0.0912 +48012TIP3 H154099 10.665 3.898 21.287 -0.8993 0.6658 -0.0988 +48012TIP3 H254100 10.683 3.973 21.417 -0.2146 0.4136 -0.0459 +48013TIP3 OH254101 10.620 6.010 3.012 0.8047 0.3708 0.3478 +48013TIP3 H154102 10.683 6.076 3.041 0.6620 0.9825 -0.6997 +48013TIP3 H254103 10.539 6.058 2.998 0.3187 -0.2737 0.8838 +48014TIP3 OH254104 7.778 5.783 1.866 -0.3598 -0.1374 -0.0152 +48014TIP3 H154105 7.834 5.775 1.789 1.5465 3.4438 0.7677 +48014TIP3 H254106 7.689 5.788 1.831 0.5350 2.6150 -2.2353 +48015TIP3 OH254107 6.153 7.835 19.984 0.3993 -0.7339 0.0807 +48015TIP3 H154108 6.111 7.809 20.066 0.6828 -0.2019 0.3981 +48015TIP3 H254109 6.246 7.819 19.999 0.3622 -1.5458 -0.4850 +48016TIP3 OH254110 8.619 0.266 22.371 -0.2170 -0.1748 -0.1694 +48016TIP3 H154111 8.531 0.227 22.362 -0.8644 0.8547 1.3044 +48016TIP3 H254112 8.605 0.359 22.358 0.6251 0.0203 0.2874 +48017TIP3 OH254113 9.187 2.219 20.881 -0.2518 -0.0331 -0.2129 +48017TIP3 H154114 9.220 2.260 20.960 1.0376 -0.2202 -0.6361 +48017TIP3 H254115 9.248 2.148 20.862 -0.4132 0.1258 -1.4735 +48018TIP3 OH254116 10.369 1.159 22.508 -0.4127 -0.6316 0.4745 +48018TIP3 H154117 10.456 1.144 22.547 0.1978 -0.8228 -0.9028 +48018TIP3 H254118 10.350 1.079 22.459 -1.0080 -0.2688 0.1019 +48019TIP3 OH254119 7.598 10.923 19.607 -0.5699 0.1316 0.4591 +48019TIP3 H154120 7.617 10.904 19.515 -1.8058 -1.4345 0.4941 +48019TIP3 H254121 7.521 10.980 19.605 0.6855 1.9127 0.4984 +48020TIP3 OH254122 1.995 5.741 22.291 -0.5634 0.6581 -0.0028 +48020TIP3 H154123 2.070 5.797 22.269 -0.0670 0.3005 0.7251 +48020TIP3 H254124 1.969 5.770 22.378 -0.5723 0.0397 0.2026 +48021TIP3 OH254125 2.014 4.102 3.524 -0.1859 -0.1697 -0.1239 +48021TIP3 H154126 1.954 4.121 3.451 -0.8417 -0.0142 0.4518 +48021TIP3 H254127 1.971 4.140 3.601 0.8992 0.4020 0.2180 +48022TIP3 OH254128 1.577 9.068 20.495 0.1821 0.2707 0.8654 +48022TIP3 H154129 1.506 9.091 20.555 0.1638 1.0413 0.5551 +48022TIP3 H254130 1.607 9.151 20.460 0.8281 -0.1014 0.5185 +48023TIP3 OH254131 7.993 10.941 3.757 -0.2661 0.4888 0.4150 +48023TIP3 H154132 7.986 10.857 3.802 -1.4282 0.0322 -0.5704 +48023TIP3 H254133 7.943 10.929 3.676 0.2425 1.8702 -0.1293 +48024TIP3 OH254134 7.457 6.483 21.668 -1.0760 -0.4303 -0.1597 +48024TIP3 H154135 7.439 6.427 21.744 -0.5405 -0.1251 0.1968 +48024TIP3 H254136 7.536 6.532 21.692 -0.0768 -1.3325 -1.4511 +48025TIP3 OH254137 8.036 4.882 1.184 0.2405 0.0969 -0.0247 +48025TIP3 H154138 8.092 4.809 1.210 -1.1043 -0.6597 0.8548 +48025TIP3 H254139 8.035 4.940 1.261 -0.4268 -0.0558 0.0857 +48026TIP3 OH254140 3.824 6.949 20.141 0.6368 -0.1770 -0.1617 +48026TIP3 H154141 3.863 6.931 20.226 0.9509 0.6421 -0.1282 +48026TIP3 H254142 3.896 6.981 20.087 0.2993 -0.0228 -0.5321 +48027TIP3 OH254143 0.340 1.734 0.870 0.2619 -0.0307 0.5523 +48027TIP3 H154144 0.347 1.753 0.776 1.0059 0.4607 0.6981 +48027TIP3 H254145 0.329 1.819 0.911 -0.5494 -0.2800 0.8890 +48028TIP3 OH254146 3.878 10.314 20.679 -0.0793 -0.0372 -0.1690 +48028TIP3 H154147 3.963 10.306 20.724 0.2673 0.8435 -0.6475 +48028TIP3 H254148 3.816 10.269 20.737 0.2814 1.3946 1.4009 +48029TIP3 OH254149 5.292 7.140 3.878 -0.0178 -0.4443 0.1467 +48029TIP3 H154150 5.338 7.220 3.905 -1.4730 0.7532 -0.7856 +48029TIP3 H254151 5.278 7.092 3.959 -1.2784 1.4338 1.1113 +48030TIP3 OH254152 11.262 8.072 0.310 0.0894 -0.1639 1.0118 +48030TIP3 H154153 11.328 8.140 0.302 0.1734 -0.4481 -1.7545 +48030TIP3 H254154 11.311 7.990 0.310 -0.1604 -0.3681 -0.8783 +48031TIP3 OH254155 2.735 10.757 20.487 0.0721 -0.0593 -0.3567 +48031TIP3 H154156 2.712 10.692 20.422 1.0836 -0.7208 -0.0653 +48031TIP3 H254157 2.728 10.711 20.571 3.1545 -0.5523 -0.2812 +48032TIP3 OH254158 7.028 2.972 2.632 -0.3977 0.2276 -0.5383 +48032TIP3 H154159 7.036 2.918 2.554 -2.6359 0.5571 -1.0715 +48032TIP3 H254160 7.118 2.991 2.658 0.4117 -1.6128 -1.8046 +48033TIP3 OH254161 7.755 7.090 0.017 0.0610 -0.5567 -0.6388 +48033TIP3 H154162 7.709 7.166 0.053 -1.7116 -0.7363 -2.3415 +48033TIP3 H254163 7.754 7.026 0.089 -0.0831 0.3584 0.1975 +48034TIP3 OH254164 5.723 4.198 1.341 0.2723 0.0610 0.1455 +48034TIP3 H154165 5.684 4.277 1.305 -0.8858 -0.1140 0.9591 +48034TIP3 H254166 5.741 4.220 1.432 1.7733 0.0087 -0.1065 +48035TIP3 OH254167 11.514 2.276 1.662 -0.2993 -0.2671 -0.1446 +48035TIP3 H154168 11.536 2.327 1.584 0.9792 0.6712 0.7856 +48035TIP3 H254169 11.418 2.272 1.661 -0.3728 1.0077 -0.9590 +48036TIP3 OH254170 2.039 1.792 20.491 -0.0421 0.1134 -0.0817 +48036TIP3 H154171 2.018 1.782 20.584 0.6094 0.5847 0.1222 +48036TIP3 H254172 1.954 1.803 20.448 -0.2308 2.6235 0.7875 +48037TIP3 OH254173 1.966 4.837 20.875 -0.0857 0.2706 0.5842 +48037TIP3 H154174 2.037 4.893 20.905 -0.1134 0.4881 0.2503 +48037TIP3 H254175 1.889 4.894 20.876 0.1753 0.7272 -1.3212 +48038TIP3 OH254176 4.082 5.039 22.005 -0.1236 -0.0594 0.0862 +48038TIP3 H154177 4.096 4.945 22.000 -0.0949 -0.0251 -0.6190 +48038TIP3 H254178 4.169 5.077 21.990 -0.1289 0.0745 0.4001 +48039TIP3 OH254179 4.593 3.320 20.469 0.4771 -0.0668 -0.2634 +48039TIP3 H154180 4.524 3.379 20.499 0.0368 0.2522 -1.8422 +48039TIP3 H254181 4.547 3.253 20.419 0.8631 -2.2577 2.0756 +48040TIP3 OH254182 4.517 10.252 22.312 -0.5443 0.4906 -0.3123 +48040TIP3 H154183 4.439 10.204 22.283 -1.3023 0.7008 1.2518 +48040TIP3 H254184 4.583 10.235 22.245 -1.4465 -1.0262 -0.8543 +48041TIP3 OH254185 5.639 10.215 19.059 0.6816 0.3289 0.6728 +48041TIP3 H154186 5.589 10.136 19.081 2.3372 -0.8403 0.3865 +48041TIP3 H254187 5.665 10.202 18.968 0.9403 1.2527 0.6058 +48042TIP3 OH254188 7.169 9.836 3.418 -0.5280 0.1711 0.0116 +48042TIP3 H154189 7.258 9.842 3.452 -0.7779 2.3912 0.3959 +48042TIP3 H254190 7.113 9.856 3.493 -1.3531 -0.6737 -0.3537 +48043TIP3 OH254191 6.828 5.677 3.469 -0.3465 -0.3627 0.1328 +48043TIP3 H154192 6.812 5.704 3.378 1.1363 1.4343 0.3498 +48043TIP3 H254193 6.899 5.614 3.463 -2.0226 -2.3287 -0.1330 +48044TIP3 OH254194 3.357 11.003 19.669 -0.3125 -0.2826 0.5505 +48044TIP3 H154195 3.444 10.978 19.702 0.0061 1.3422 1.0468 +48044TIP3 H254196 3.375 11.045 19.585 -0.9408 -2.5326 -0.8065 +48045TIP3 OH254197 6.464 6.620 0.383 0.1206 -0.3324 -0.3676 +48045TIP3 H154198 6.553 6.587 0.372 0.7505 1.0188 0.3961 +48045TIP3 H254199 6.476 6.711 0.410 -1.5105 0.4512 -2.0418 +48046TIP3 OH254200 4.633 0.760 21.642 0.1523 0.1370 0.2011 +48046TIP3 H154201 4.679 0.729 21.720 -0.1875 1.1337 0.8191 +48046TIP3 H254202 4.558 0.702 21.633 -0.0021 0.2329 0.8340 +48047TIP3 OH254203 10.484 11.080 21.855 -0.2714 0.0499 -0.1635 +48047TIP3 H154204 10.419 11.144 21.881 0.4693 0.1425 1.5959 +48047TIP3 H254205 10.458 11.000 21.901 1.4775 0.4141 1.6033 +48048TIP3 OH254206 8.729 1.595 0.251 -0.2144 0.3399 -0.3500 +48048TIP3 H154207 8.643 1.637 0.259 0.4835 1.6618 0.5329 +48048TIP3 H254208 8.750 1.602 0.158 -1.0597 -0.0093 -0.5767 +48049TIP3 OH254209 7.034 0.233 20.168 -0.0792 -0.0044 -0.3125 +48049TIP3 H154210 7.014 0.153 20.119 -0.0784 0.2818 -0.7823 +48049TIP3 H254211 7.021 0.304 20.105 1.3639 0.2779 -0.3219 +48050TIP3 OH254212 5.574 5.357 21.521 -0.1511 0.1432 0.4868 +48050TIP3 H154213 5.624 5.375 21.600 -2.4056 1.0521 1.7970 +48050TIP3 H254214 5.567 5.441 21.477 -0.1519 -0.0696 0.0697 +48051TIP3 OH254215 3.366 0.063 0.867 0.0056 0.2607 0.0032 +48051TIP3 H154216 3.341 -0.029 0.855 -0.0087 0.3375 -0.6019 +48051TIP3 H254217 3.320 0.109 0.797 0.7149 0.6023 -0.2495 +48052TIP3 OH254218 8.045 5.140 21.702 0.1941 0.0036 0.1307 +48052TIP3 H154219 7.996 5.158 21.622 0.5783 -0.5497 -0.2422 +48052TIP3 H254220 8.109 5.211 21.708 -0.1628 0.3192 0.2185 +48053TIP3 OH254221 3.843 0.179 3.003 -0.0208 -0.2060 -0.3013 +48053TIP3 H154222 3.925 0.145 2.967 -0.1442 -1.6010 0.6600 +48053TIP3 H254223 3.864 0.200 3.095 0.4747 3.9293 -1.1487 +48054TIP3 OH254224 0.944 6.975 3.101 0.1141 -0.4806 -0.2281 +48054TIP3 H154225 0.947 6.978 3.006 1.0194 -2.0937 -0.2958 +48054TIP3 H254226 1.026 6.933 3.126 -0.9648 -1.9174 1.1292 +48055TIP3 OH254227 10.309 1.323 21.505 -0.1075 -0.5034 0.3172 +48055TIP3 H154228 10.331 1.320 21.411 -1.3248 1.4094 -0.0769 +48055TIP3 H254229 10.231 1.268 21.512 0.3989 -1.2280 0.3516 +48056TIP3 OH254230 5.331 10.754 18.172 0.1642 -0.3818 -0.0231 +48056TIP3 H154231 5.271 10.825 18.192 -0.3472 -0.1766 -2.0199 +48056TIP3 H254232 5.277 10.688 18.128 1.0504 -0.9791 -0.2680 +48057TIP3 OH254233 0.025 1.014 21.466 0.1187 -0.5751 -0.7054 +48057TIP3 H154234 0.016 0.922 21.440 -2.2436 -0.9695 1.1747 +48057TIP3 H254235 0.044 1.060 21.384 0.2075 -2.5920 -1.8864 +48058TIP3 OH254236 4.534 6.844 3.542 0.5488 -0.3589 0.5529 +48058TIP3 H154237 4.503 6.924 3.499 -0.8018 -1.1127 0.0612 +48058TIP3 H254238 4.558 6.872 3.630 -1.7983 0.2912 1.0652 +48059TIP3 OH254239 5.799 9.226 2.615 0.1072 0.5042 -0.4294 +48059TIP3 H154240 5.842 9.217 2.700 0.8194 2.0118 -0.6118 +48059TIP3 H254241 5.868 9.254 2.555 -0.3137 -0.8125 -1.6081 +48060TIP3 OH254242 1.701 11.315 18.388 -0.3424 -0.4870 -0.4834 +48060TIP3 H154243 1.772 11.252 18.402 0.5830 0.3426 -1.2967 +48060TIP3 H254244 1.638 11.268 18.333 -0.5785 -1.3252 0.4813 +48061TIP3 OH254245 0.975 9.087 21.947 -0.1904 -0.5745 -0.2360 +48061TIP3 H154246 1.053 9.099 22.000 -0.2440 1.2050 -0.4976 +48061TIP3 H254247 0.903 9.123 22.000 -0.2012 1.4957 -1.5413 +48062TIP3 OH254248 1.368 10.269 21.778 -0.1503 0.6156 0.3236 +48062TIP3 H154249 1.412 10.269 21.863 -0.2350 1.4289 0.3838 +48062TIP3 H254250 1.338 10.360 21.767 -0.8300 0.3413 -0.2171 +48063TIP3 OH254251 0.629 10.961 20.372 0.0750 -0.0989 0.1417 +48063TIP3 H154252 0.656 11.050 20.393 0.0862 -0.3639 1.3012 +48063TIP3 H254253 0.712 10.915 20.356 0.0264 0.3450 -1.6037 +48064TIP3 OH254254 5.990 8.645 1.600 -0.1935 0.0064 0.5482 +48064TIP3 H154255 5.898 8.620 1.594 -0.3748 0.6094 0.7192 +48064TIP3 H254256 6.005 8.701 1.523 0.1908 -0.5618 0.1984 +48065TIP3 OH254257 1.067 0.934 19.773 0.6928 -0.2965 0.0409 +48065TIP3 H154258 1.014 1.014 19.767 -0.8567 -1.2384 0.5097 +48065TIP3 H254259 1.091 0.915 19.682 -1.4082 -0.8372 -0.4617 +48066TIP3 OH254260 10.659 5.554 0.345 0.0529 -0.3672 -0.0774 +48066TIP3 H154261 10.693 5.639 0.374 0.1496 -0.4630 0.0915 +48066TIP3 H254262 10.696 5.491 0.407 0.1192 -0.5523 -0.3014 +48067TIP3 OH254263 5.874 4.001 1.214 -0.8684 0.5857 -0.4383 +48067TIP3 H154264 5.828 4.067 1.268 -1.6021 -0.2308 -0.0419 +48067TIP3 H254265 5.804 3.949 1.175 -0.3673 -2.0761 1.8671 +48068TIP3 OH254266 7.832 8.320 0.100 0.2077 -0.1432 -0.0324 +48068TIP3 H154267 7.778 8.396 0.122 -0.5241 -0.4108 -0.8309 +48068TIP3 H254268 7.826 8.264 0.178 -0.9925 -0.3371 -0.2413 +48069TIP3 OH254269 5.363 6.239 21.027 0.1549 -0.8616 0.1856 +48069TIP3 H154270 5.351 6.257 20.934 0.9376 -0.9569 0.0604 +48069TIP3 H254271 5.278 6.261 21.067 0.2522 0.6089 -0.3324 +48070TIP3 OH254272 6.370 1.097 0.140 0.1009 0.2571 -0.1024 +48070TIP3 H154273 6.412 1.119 0.223 -0.7488 0.5308 0.2689 +48070TIP3 H254274 6.433 1.125 0.073 0.4205 0.8307 0.4300 +48071TIP3 OH254275 1.920 6.925 22.304 0.0794 0.4441 0.1656 +48071TIP3 H154276 1.990 6.873 22.264 1.3753 1.7263 0.7041 +48071TIP3 H254277 1.965 6.985 22.363 -1.7085 -0.6962 2.8425 +48072TIP3 OH254278 7.888 11.236 2.398 0.4318 -0.6287 0.0641 +48072TIP3 H154279 7.857 11.190 2.320 0.2044 -0.0594 -0.1852 +48072TIP3 H254280 7.897 11.167 2.464 0.1332 -1.0344 -0.3101 +48073TIP3 OH254281 1.023 3.486 1.794 0.3493 -0.3025 -0.1058 +48073TIP3 H154282 1.058 3.439 1.718 -2.4914 -1.2186 -0.9727 +48073TIP3 H254283 1.012 3.576 1.763 -0.3578 -0.5658 -0.6488 +48074TIP3 OH254284 4.385 0.908 22.486 0.1547 0.2792 -0.4569 +48074TIP3 H154285 4.328 0.895 22.410 0.9331 -2.4375 -0.6969 +48074TIP3 H254286 4.426 0.993 22.470 -0.1978 0.0985 -2.7593 +48075TIP3 OH254287 2.157 9.670 1.862 0.3529 -0.3482 -0.3653 +48075TIP3 H154288 2.097 9.651 1.790 0.7312 0.0540 -0.7899 +48075TIP3 H254289 2.118 9.626 1.938 -0.9319 0.6032 -0.4430 +48076TIP3 OH254290 7.961 0.096 19.815 -0.2463 -0.0328 -0.1993 +48076TIP3 H154291 8.018 0.173 19.807 -2.9177 1.9465 -1.7293 +48076TIP3 H254292 8.020 0.022 19.802 2.2498 1.7749 -0.0205 +48077TIP3 OH254293 6.337 5.345 4.934 -0.2721 0.0943 0.2399 +48077TIP3 H154294 6.422 5.303 4.925 0.2609 1.0491 0.6451 +48077TIP3 H254295 6.335 5.411 4.865 -1.4210 -1.0970 -0.8899 +48078TIP3 OH254296 7.881 1.179 20.776 -0.9928 -0.4101 0.4549 +48078TIP3 H154297 7.958 1.225 20.808 0.2863 -0.6433 -2.0173 +48078TIP3 H254298 7.884 1.093 20.818 -0.8461 0.1390 1.5993 +48079TIP3 OH254299 2.653 1.689 21.990 0.1968 -0.6497 0.1098 +48079TIP3 H154300 2.654 1.774 22.033 -1.0096 -1.5629 2.1094 +48079TIP3 H254301 2.736 1.648 22.014 0.2758 -0.4926 0.1025 +48080TIP3 OH254302 7.887 0.403 1.680 0.3527 0.0619 -0.0905 +48080TIP3 H154303 7.877 0.309 1.665 0.3969 -0.0175 0.3626 +48080TIP3 H254304 7.968 0.427 1.634 -0.7435 0.2985 -2.0025 +48081TIP3 OH254305 6.081 11.016 19.909 0.0872 -0.9241 0.2741 +48081TIP3 H154306 6.161 11.016 19.856 -1.1379 -1.5853 -1.6835 +48081TIP3 H254307 6.062 11.109 19.923 1.1296 -0.7549 0.7169 +48082TIP3 OH254308 0.378 7.528 21.209 -0.4631 -0.2260 -0.5547 +48082TIP3 H154309 0.304 7.517 21.269 -0.8882 1.4735 -0.7187 +48082TIP3 H254310 0.339 7.538 21.123 0.1755 -3.5091 -1.3916 +48083TIP3 OH254311 4.229 4.323 20.249 -0.3646 -0.4203 0.5881 +48083TIP3 H154312 4.305 4.357 20.201 -0.8642 -2.4495 -1.8471 +48083TIP3 H254313 4.264 4.298 20.334 1.5935 -0.6686 -0.2287 +48084TIP3 OH254314 0.818 9.625 20.039 0.2651 0.1136 0.0839 +48084TIP3 H154315 0.782 9.606 20.125 -0.5820 -1.3725 -0.5648 +48084TIP3 H254316 0.911 9.603 20.047 0.1215 -0.3472 0.5330 +48085TIP3 OH254317 6.119 9.662 19.377 -0.7541 -0.0619 -0.6292 +48085TIP3 H154318 6.168 9.728 19.329 -0.8390 -1.1715 -2.3440 +48085TIP3 H254319 6.157 9.663 19.465 0.2125 1.2388 -1.0290 +48086TIP3 OH254320 5.759 3.116 21.474 0.3967 -0.2643 0.2013 +48086TIP3 H154321 5.728 3.030 21.504 -0.2047 -0.6381 -1.4194 +48086TIP3 H254322 5.707 3.179 21.524 1.3366 -0.7822 1.9341 +48087TIP3 OH254323 5.529 9.139 13.923 0.5327 0.0056 -0.3559 +48087TIP3 H154324 5.601 9.091 13.882 0.1234 -2.6554 1.7741 +48087TIP3 H254325 5.573 9.211 13.969 1.5180 -0.0374 -1.1783 +48088TIP3 OH254326 6.927 5.602 1.921 -1.0547 -0.2647 0.2779 +48088TIP3 H154327 6.883 5.517 1.924 -2.0435 0.2668 2.1390 +48088TIP3 H254328 6.857 5.666 1.932 -0.2661 0.7969 -0.6632 +48089TIP3 OH254329 7.032 6.943 0.356 0.1980 -0.3558 -0.5063 +48089TIP3 H154330 6.946 6.983 0.341 0.7087 0.7024 -0.7278 +48089TIP3 H254331 7.027 6.859 0.311 -0.3910 0.1223 -1.3733 +48090TIP3 OH254332 3.499 6.007 1.857 -0.3918 -0.3341 -0.4403 +48090TIP3 H154333 3.489 6.090 1.905 3.4054 -0.5955 1.1959 +48090TIP3 H254334 3.509 6.034 1.766 -1.1921 0.8298 -0.2096 +48091TIP3 OH254335 1.944 4.149 1.719 -0.1486 0.0308 0.4420 +48091TIP3 H154336 1.994 4.193 1.650 -0.7052 0.9391 0.6060 +48091TIP3 H254337 1.887 4.089 1.672 1.6350 -1.6371 0.2862 +48092TIP3 OH254338 2.103 10.132 19.804 -0.2238 0.3351 0.1209 +48092TIP3 H154339 2.083 10.039 19.793 -4.1715 0.9424 0.6747 +48092TIP3 H254340 2.124 10.141 19.897 0.6328 -0.0210 -0.0269 +48093TIP3 OH254341 2.452 7.216 13.256 -0.2315 -0.6950 0.2091 +48093TIP3 H154342 2.519 7.190 13.319 -0.5366 -0.4988 0.6205 +48093TIP3 H254343 2.486 7.297 13.217 0.3062 -1.2185 -0.4301 +48094TIP3 OH254344 4.613 6.009 1.249 -0.2018 0.3112 -0.2423 +48094TIP3 H154345 4.533 5.982 1.204 -0.0926 0.2701 -0.4151 +48094TIP3 H254346 4.658 5.926 1.269 -1.6279 0.0859 2.5826 +48095TIP3 OH254347 3.726 10.089 21.444 0.2700 0.1215 -0.6066 +48095TIP3 H154348 3.640 10.122 21.418 0.6210 1.3348 -0.2805 +48095TIP3 H254349 3.741 10.126 21.531 0.6899 -0.9143 -0.2241 +48096TIP3 OH254350 0.088 5.554 1.382 -0.1944 -0.4416 -0.3402 +48096TIP3 H154351 0.143 5.530 1.308 -1.6624 1.1551 -2.0522 +48096TIP3 H254352 0.135 5.625 1.425 -0.0911 -0.2752 -0.7247 +48097TIP3 OH254353 0.656 5.731 0.946 0.4926 0.2738 -0.1636 +48097TIP3 H154354 0.671 5.710 1.038 1.2828 0.9035 -0.1353 +48097TIP3 H254355 0.726 5.685 0.899 -1.2670 -2.0213 -0.7367 +48098TIP3 OH254356 8.086 7.666 2.242 0.1997 0.4234 -0.4128 +48098TIP3 H154357 8.109 7.616 2.320 1.5933 0.8247 -0.5514 +48098TIP3 H254358 8.046 7.746 2.276 -0.7125 -0.1238 -0.1635 +48099TIP3 OH254359 10.526 7.716 3.627 0.4658 0.2024 0.8747 +48099TIP3 H154360 10.507 7.792 3.682 -1.5949 -1.5575 2.8386 +48099TIP3 H254361 10.553 7.648 3.690 -1.2072 -1.6758 -0.3043 +48100TIP3 OH254362 10.234 6.267 1.775 0.4322 0.6004 0.1457 +48100TIP3 H154363 10.295 6.336 1.749 -0.4930 1.6365 0.6173 +48100TIP3 H254364 10.214 6.221 1.694 2.3618 -0.2132 0.1014 +48101TIP3 OH254365 4.119 11.356 22.169 0.5596 0.0532 -0.3528 +48101TIP3 H154366 4.187 11.365 22.102 0.0306 -0.8175 -1.0182 +48101TIP3 H254367 4.082 11.269 22.155 1.4032 -0.7604 1.9872 +48102TIP3 OH254368 9.091 1.747 21.192 -0.0137 0.5165 0.1569 +48102TIP3 H154369 9.056 1.661 21.212 1.8357 -0.5132 -0.7830 +48102TIP3 H254370 9.033 1.808 21.238 -1.3856 -1.2006 0.8051 +48103TIP3 OH254371 7.831 7.076 11.513 -0.0416 0.4534 0.0292 +48103TIP3 H154372 7.864 7.165 11.524 -1.0252 0.6357 1.8032 +48103TIP3 H254373 7.748 7.087 11.465 0.3337 0.3831 -0.6491 +48104TIP3 OH254374 4.887 5.787 19.979 0.0935 -0.2431 0.4558 +48104TIP3 H154375 4.877 5.698 19.947 0.9781 -0.3298 0.3903 +48104TIP3 H254376 4.958 5.824 19.926 -1.4355 1.0912 -0.7383 +48105TIP3 OH254377 4.805 3.869 3.705 -0.4605 0.5084 0.3978 +48105TIP3 H154378 4.812 3.774 3.697 0.7692 0.7055 -1.7838 +48105TIP3 H254379 4.878 3.894 3.761 -0.1454 0.2409 0.1118 +48106TIP3 OH254380 0.392 9.164 1.426 -0.6787 -0.6925 -0.2718 +48106TIP3 H154381 0.395 9.179 1.520 -2.2191 -0.5693 -0.2130 +48106TIP3 H254382 0.346 9.240 1.391 0.4245 -0.4450 -1.2049 +48107TIP3 OH254383 6.025 7.878 0.493 -0.2060 0.4630 -0.3697 +48107TIP3 H154384 6.100 7.922 0.532 0.0747 -0.4421 0.1443 +48107TIP3 H254385 6.019 7.795 0.540 -0.3545 -0.3190 -1.7023 +48108TIP3 OH254386 8.229 8.250 18.458 0.3391 -0.1204 0.5232 +48108TIP3 H154387 8.154 8.250 18.398 0.1424 0.3755 0.7689 +48108TIP3 H254388 8.282 8.325 18.429 0.2010 0.1703 1.0206 +48109TIP3 OH254389 11.347 4.627 1.745 0.0614 0.6626 0.0402 +48109TIP3 H154390 11.337 4.671 1.660 0.4372 -0.5490 -0.6551 +48109TIP3 H254391 11.389 4.692 1.801 1.4278 0.9206 -1.2234 +48110TIP3 OH254392 8.035 9.010 1.313 -0.1414 -0.0653 -0.5045 +48110TIP3 H154393 7.947 9.034 1.344 0.4563 1.9794 -0.2597 +48110TIP3 H254394 8.066 8.946 1.378 -0.5200 1.0446 0.8367 +48111TIP3 OH254395 8.428 8.507 20.147 0.9304 0.1145 -0.1967 +48111TIP3 H154396 8.450 8.524 20.055 0.8495 -0.0544 -0.2470 +48111TIP3 H254397 8.500 8.547 20.196 0.7368 0.6118 -0.3114 +48112TIP3 OH254398 10.394 8.096 22.391 -0.0877 -0.6695 -0.0697 +48112TIP3 H154399 10.301 8.114 22.401 0.1932 0.6831 0.3305 +48112TIP3 H254400 10.430 8.107 22.479 0.2773 -2.3225 0.0075 +48113TIP3 OH254401 6.606 4.616 3.917 0.0239 0.3089 0.2323 +48113TIP3 H154402 6.577 4.624 4.008 -0.3773 1.7700 0.0002 +48113TIP3 H254403 6.701 4.609 3.923 0.0646 1.1247 0.7510 +48114TIP3 OH254404 10.253 2.645 3.055 0.2775 -0.1087 0.2091 +48114TIP3 H154405 10.191 2.659 2.984 -1.5440 2.1120 2.0594 +48114TIP3 H254406 10.249 2.726 3.106 2.5407 -1.0638 2.0621 +48115TIP3 OH254407 5.537 7.144 21.937 -0.3633 -0.0679 -0.1646 +48115TIP3 H154408 5.479 7.070 21.956 -0.0055 -0.3945 -0.3377 +48115TIP3 H254409 5.546 7.144 21.842 -1.9519 1.4162 -0.3637 +48116TIP3 OH254410 11.254 1.739 3.002 -0.2534 -0.4116 -0.1368 +48116TIP3 H154411 11.236 1.645 2.996 -1.5843 -0.3944 2.2215 +48116TIP3 H254412 11.168 1.780 2.997 0.2490 0.6232 -0.3815 +48117TIP3 OH254413 8.284 0.388 0.415 0.2311 -0.0485 -0.1694 +48117TIP3 H154414 8.276 0.318 0.480 0.1703 -0.3596 -0.5083 +48117TIP3 H254415 8.376 0.414 0.419 0.5024 -0.8699 -0.7775 +48118TIP3 OH254416 4.983 6.058 21.142 -0.4892 0.2750 -0.0862 +48118TIP3 H154417 5.032 6.139 21.157 1.2065 -1.0981 2.6509 +48118TIP3 H254418 4.894 6.087 21.122 -0.1656 2.8498 1.6797 +48119TIP3 OH254419 6.622 7.828 19.815 0.1360 -0.2581 -0.3606 +48119TIP3 H154420 6.612 7.814 19.721 0.5275 -0.6098 -0.3572 +48119TIP3 H254421 6.700 7.884 19.823 0.2578 -0.4427 -0.2396 +48120TIP3 OH254422 5.208 6.411 20.114 -0.9239 -0.3034 0.0019 +48120TIP3 H154423 5.194 6.322 20.144 -1.9764 -0.4452 -0.8717 +48120TIP3 H254424 5.145 6.424 20.044 -0.2888 0.8868 -0.3903 +48121TIP3 OH254425 6.622 1.644 1.793 0.3001 0.5765 0.2524 +48121TIP3 H154426 6.674 1.724 1.796 0.7994 0.2381 0.9135 +48121TIP3 H254427 6.685 1.574 1.809 0.1785 -0.1052 -1.9630 +48122TIP3 OH254428 7.921 10.328 20.798 -0.3521 0.4916 -0.2206 +48122TIP3 H154429 7.827 10.342 20.793 -0.5409 -0.9679 -1.6432 +48122TIP3 H254430 7.932 10.262 20.868 -0.5622 -0.4823 -1.0850 +48123TIP3 OH254431 5.536 4.025 22.015 -0.1342 0.1952 -0.0492 +48123TIP3 H154432 5.618 4.014 22.063 -1.2833 1.4571 2.3590 +48123TIP3 H254433 5.468 4.024 22.082 -1.9519 1.1906 -1.7563 +48124TIP3 OH254434 0.910 1.505 20.647 0.2034 -0.2447 -0.0847 +48124TIP3 H154435 0.930 1.429 20.592 -0.5421 -1.3256 1.0880 +48124TIP3 H254436 0.988 1.560 20.641 1.2249 -1.6381 -0.0902 +48125TIP3 OH254437 10.344 2.214 18.892 -0.4433 -0.2749 0.5992 +48125TIP3 H154438 10.398 2.287 18.924 0.8993 -0.6037 -0.7623 +48125TIP3 H254439 10.340 2.153 18.965 -1.1185 0.8863 1.5787 +48126TIP3 OH254440 0.947 4.632 0.107 -0.0923 0.3514 0.3692 +48126TIP3 H154441 1.009 4.618 0.035 -0.0567 -2.2113 0.8064 +48126TIP3 H254442 1.001 4.664 0.179 0.2761 0.6102 -0.0135 +48127TIP3 OH254443 1.603 1.756 0.554 0.0966 -0.2841 0.4550 +48127TIP3 H154444 1.694 1.747 0.582 -0.0452 -0.4501 0.8705 +48127TIP3 H254445 1.586 1.850 0.554 0.5240 -0.2010 -0.4571 +48128TIP3 OH254446 2.697 6.284 21.373 -0.0811 -0.2039 -0.5130 +48128TIP3 H154447 2.729 6.204 21.415 -2.3437 -1.4754 -1.0243 +48128TIP3 H254448 2.685 6.260 21.281 -0.7367 0.7274 -0.6810 +48129TIP3 OH254449 9.317 6.126 0.475 0.0357 -0.0630 0.1629 +48129TIP3 H154450 9.256 6.081 0.534 0.4899 -1.2276 -0.2287 +48129TIP3 H254451 9.400 6.082 0.488 1.3518 2.6982 2.0798 +48130TIP3 OH254452 3.872 9.037 2.691 0.2260 -0.4450 -0.3774 +48130TIP3 H154453 3.963 9.026 2.664 0.8911 0.6064 1.2711 +48130TIP3 H254454 3.830 9.081 2.618 0.7983 -1.6772 -1.5020 +48131TIP3 OH254455 2.128 8.173 21.310 -0.2818 0.3077 -0.2723 +48131TIP3 H154456 2.113 8.104 21.246 0.4163 -0.0783 -0.0279 +48131TIP3 H254457 2.135 8.128 21.394 1.2159 0.5515 -0.2397 +48132TIP3 OH254458 10.662 9.214 20.360 -0.5904 0.0565 -0.1397 +48132TIP3 H154459 10.748 9.171 20.352 -0.9959 -1.3454 2.0780 +48132TIP3 H254460 10.668 9.290 20.303 2.0646 -0.1048 -0.2020 +48133TIP3 OH254461 4.120 10.589 2.426 -0.4072 0.0640 0.3959 +48133TIP3 H154462 4.094 10.612 2.515 -0.4177 -0.6882 0.5914 +48133TIP3 H254463 4.045 10.615 2.372 -0.6340 0.0034 0.6774 +48134TIP3 OH254464 3.382 2.181 1.444 0.2076 0.1044 -0.6514 +48134TIP3 H154465 3.318 2.120 1.480 1.9008 -1.4549 -0.1697 +48134TIP3 H254466 3.344 2.268 1.461 -1.3857 -0.7357 0.3334 +48135TIP3 OH254467 7.338 3.323 0.411 -0.2547 0.0198 -0.0426 +48135TIP3 H154468 7.346 3.243 0.463 0.5014 0.8442 1.1797 +48135TIP3 H254469 7.306 3.388 0.474 0.8626 1.0941 -0.5524 +48136TIP3 OH254470 5.885 2.541 1.815 -0.1074 -0.9314 -0.1969 +48136TIP3 H154471 5.865 2.459 1.769 0.0114 -0.5518 -0.9439 +48136TIP3 H254472 5.936 2.514 1.891 0.5242 -1.5016 -0.8055 +48137TIP3 OH254473 9.131 5.726 1.483 0.0551 0.7102 -0.7098 +48137TIP3 H154474 9.162 5.667 1.414 0.0798 1.2657 -1.1857 +48137TIP3 H254475 9.102 5.804 1.435 -1.2004 0.5680 -0.2057 +48138TIP3 OH254476 0.602 4.208 21.870 0.2298 0.0766 -0.0260 +48138TIP3 H154477 0.621 4.278 21.933 1.1907 -0.4151 0.2535 +48138TIP3 H254478 0.590 4.130 21.925 1.8481 -0.5189 -0.4691 +48139TIP3 OH254479 2.350 1.223 19.493 -0.3586 0.1102 -0.0455 +48139TIP3 H154480 2.421 1.162 19.513 -0.0878 0.9359 1.6833 +48139TIP3 H254481 2.273 1.186 19.537 -0.5685 0.1994 -0.3296 +48140TIP3 OH254482 0.167 4.188 3.102 -0.1744 0.5333 -0.0528 +48140TIP3 H154483 0.201 4.133 3.173 -2.3750 -1.3888 -0.3430 +48140TIP3 H254484 0.156 4.274 3.142 2.2203 0.5131 0.7940 +48141TIP3 OH254485 8.364 11.488 2.123 -0.4017 0.6523 0.3718 +48141TIP3 H154486 8.442 11.538 2.100 0.3093 0.5679 2.4550 +48141TIP3 H254487 8.395 11.399 2.137 -0.6049 0.8433 2.3609 +48142TIP3 OH254488 2.176 2.978 19.516 0.1338 -0.1298 0.3324 +48142TIP3 H154489 2.234 3.011 19.584 1.1519 -1.0669 -0.0583 +48142TIP3 H254490 2.194 3.033 19.440 -0.1584 0.1680 0.4776 +48143TIP3 OH254491 6.214 7.084 20.732 -0.0420 0.4550 0.3920 +48143TIP3 H154492 6.300 7.104 20.767 0.4496 0.1729 -0.6260 +48143TIP3 H254493 6.221 6.995 20.696 -0.7280 0.4533 0.2289 +48144TIP3 OH254494 2.440 5.534 1.775 -0.6484 -0.2196 0.0153 +48144TIP3 H154495 2.383 5.577 1.839 -1.7585 -0.6552 -0.6433 +48144TIP3 H254496 2.493 5.605 1.740 -0.1898 0.0675 1.2264 +48145TIP3 OH254497 0.486 8.126 20.889 0.0731 -0.2442 0.1275 +48145TIP3 H154498 0.395 8.106 20.907 -0.3809 -1.3246 -2.8162 +48145TIP3 H254499 0.536 8.069 20.949 -1.2403 -2.6729 -0.9286 +48146TIP3 OH254500 2.274 9.576 20.379 -0.1641 0.4327 0.6791 +48146TIP3 H154501 2.198 9.597 20.324 1.8212 0.3373 -2.3782 +48146TIP3 H254502 2.338 9.645 20.358 1.9737 -1.6196 0.0501 +48147TIP3 OH254503 6.557 9.227 0.582 0.0604 0.1157 0.5501 +48147TIP3 H154504 6.480 9.282 0.577 0.0289 -0.0152 -2.0726 +48147TIP3 H254505 6.531 9.153 0.636 -1.7593 -0.0304 -0.4555 +48148TIP3 OH254506 2.058 9.524 3.215 0.5345 -1.0265 0.2339 +48148TIP3 H154507 2.030 9.501 3.304 2.5739 -0.1268 1.1816 +48148TIP3 H254508 2.000 9.474 3.158 -0.0063 -2.6521 2.0891 +48149TIP3 OH254509 6.432 9.128 20.499 0.4877 -0.0808 -0.3670 +48149TIP3 H154510 6.474 9.136 20.413 0.5028 2.4176 -0.2111 +48149TIP3 H254511 6.392 9.214 20.514 0.5703 -0.4046 2.1703 +48150TIP3 OH254512 3.951 4.204 21.055 -0.4513 -0.2672 -0.4542 +48150TIP3 H154513 4.044 4.200 21.033 -0.7857 -0.0740 -2.0163 +48150TIP3 H254514 3.920 4.114 21.043 -0.6977 -0.1023 -1.1040 +48151TIP3 OH254515 3.399 9.078 19.190 0.5707 0.3173 -0.1651 +48151TIP3 H154516 3.422 9.000 19.140 2.6222 1.1363 -0.6505 +48151TIP3 H254517 3.391 9.048 19.280 -1.6640 -0.9218 -0.7251 +48152TIP3 OH254518 10.979 4.257 19.678 0.2236 0.1297 -0.4718 +48152TIP3 H154519 11.016 4.169 19.682 0.1334 0.1135 0.1518 +48152TIP3 H254520 11.020 4.304 19.751 0.4952 0.6977 -0.9732 +48153TIP3 OH254521 4.983 9.852 2.360 -0.1318 0.7439 0.2346 +48153TIP3 H154522 4.996 9.913 2.288 -0.6643 -0.8899 -1.3144 +48153TIP3 H254523 5.050 9.785 2.348 -0.2398 0.4253 1.2513 +48154TIP3 OH254524 10.643 9.935 19.938 0.2065 -0.0381 0.0406 +48154TIP3 H154525 10.552 9.923 19.966 -0.8364 2.3311 -1.8848 +48154TIP3 H254526 10.678 10.000 19.999 0.0983 0.1544 -0.0991 +48155TIP3 OH254527 5.891 6.998 19.049 0.4821 -0.2178 0.0455 +48155TIP3 H154528 5.798 7.010 19.031 0.2224 -0.5556 1.1346 +48155TIP3 H254529 5.908 6.906 19.028 0.6153 -0.1070 -0.3364 +48156TIP3 OH254530 8.688 7.529 4.547 0.2317 -0.0694 0.7759 +48156TIP3 H154531 8.738 7.517 4.466 -0.6379 0.6091 0.1208 +48156TIP3 H254532 8.755 7.547 4.614 0.9341 -0.2930 0.1494 +48157TIP3 OH254533 2.968 5.111 3.095 -0.7223 -0.8920 0.2375 +48157TIP3 H154534 2.896 5.153 3.142 -1.2851 0.6928 -1.9053 +48157TIP3 H254535 2.927 5.071 3.018 0.5768 -0.3749 -0.7641 +48158TIP3 OH254536 2.947 9.059 21.161 0.1927 0.1259 -0.3734 +48158TIP3 H154537 2.892 9.137 21.168 0.0518 -0.0643 0.9700 +48158TIP3 H254538 2.990 9.068 21.076 -0.2099 1.4087 -0.4740 +48159TIP3 OH254539 6.473 3.541 21.359 -0.5881 -0.1333 -0.0882 +48159TIP3 H154540 6.389 3.561 21.317 -0.9681 -1.9084 -0.2412 +48159TIP3 H254541 6.523 3.495 21.292 0.7307 1.2958 -0.1494 +48160TIP3 OH254542 8.908 10.514 3.426 -0.1697 0.0072 0.2426 +48160TIP3 H154543 8.851 10.544 3.497 -0.9644 -1.9582 0.5142 +48160TIP3 H254544 8.988 10.485 3.471 -0.4996 -0.8187 0.3295 +48161TIP3 OH254545 1.344 10.328 0.241 0.1137 -0.3220 0.6427 +48161TIP3 H154546 1.426 10.299 0.280 -0.7068 0.2675 2.9181 +48161TIP3 H254547 1.283 10.256 0.255 -1.3977 1.4508 4.6126 +48162TIP3 OH254548 2.898 2.147 1.305 0.2724 0.5274 -0.1135 +48162TIP3 H154549 2.932 2.139 1.394 -1.5042 2.3060 0.8247 +48162TIP3 H254550 2.952 2.215 1.264 -1.0827 2.3441 0.9122 +48163TIP3 OH254551 4.392 7.941 0.231 0.3797 -0.6146 0.2918 +48163TIP3 H154552 4.416 7.954 0.139 -0.8075 2.1058 0.2842 +48163TIP3 H254553 4.429 8.016 0.277 -2.1171 0.0358 1.3863 +48164TIP3 OH254554 0.221 3.146 3.304 -0.3234 -0.0084 0.1985 +48164TIP3 H154555 0.186 3.213 3.362 -0.4026 0.0336 0.1014 +48164TIP3 H254556 0.263 3.083 3.363 1.2335 0.9802 0.1872 +48165TIP3 OH254557 9.999 2.320 4.163 -0.2499 -0.5615 -0.3583 +48165TIP3 H154558 10.046 2.404 4.162 -0.7908 -0.2040 0.9971 +48165TIP3 H254559 9.907 2.345 4.159 -0.4387 -1.0341 0.7309 +48166TIP3 OH254560 6.344 4.591 19.757 -0.3152 -0.4334 0.1174 +48166TIP3 H154561 6.388 4.629 19.833 0.1483 1.0788 -0.8622 +48166TIP3 H254562 6.253 4.619 19.765 -0.0215 0.7612 -0.4812 +48167TIP3 OH254563 3.254 7.931 19.472 0.1015 -0.1871 -0.1133 +48167TIP3 H154564 3.230 8.016 19.510 -2.4354 -1.8140 2.3054 +48167TIP3 H254565 3.327 7.900 19.526 0.4805 0.0785 -0.4689 +48168TIP3 OH254566 10.500 8.318 2.710 0.1564 0.0603 0.1016 +48168TIP3 H154567 10.530 8.363 2.631 1.6725 -0.2124 0.4878 +48168TIP3 H254568 10.482 8.229 2.681 0.4430 0.0348 -0.0065 +48169TIP3 OH254569 0.241 10.496 1.954 -0.4115 -0.0058 0.2115 +48169TIP3 H154570 0.285 10.414 1.931 -1.3146 -0.2334 -0.8112 +48169TIP3 H254571 0.305 10.564 1.934 -0.3588 -0.3500 -0.8851 +48170TIP3 OH254572 11.290 5.511 21.783 0.0807 -0.8496 1.2724 +48170TIP3 H154573 11.288 5.605 21.802 -1.0768 -0.4208 -0.5962 +48170TIP3 H254574 11.211 5.476 21.825 0.3894 -0.9390 1.7778 +48171TIP3 OH254575 8.154 10.619 21.336 -0.0267 -0.3968 0.0045 +48171TIP3 H154576 8.150 10.636 21.242 1.6059 -1.1188 -0.2246 +48171TIP3 H254577 8.228 10.673 21.367 0.6614 -1.5933 0.5145 +48172TIP3 OH254578 5.879 9.715 2.484 0.2348 -0.9770 0.1871 +48172TIP3 H154579 5.967 9.736 2.515 0.1428 0.5661 -0.4959 +48172TIP3 H254580 5.894 9.676 2.397 0.2619 -1.2463 0.3102 +48173TIP3 OH254581 9.059 5.574 1.131 0.6704 0.0114 -0.3361 +48173TIP3 H154582 9.082 5.660 1.095 0.8554 0.2089 0.2484 +48173TIP3 H254583 9.002 5.594 1.205 1.0709 -0.3520 0.0699 +48174TIP3 OH254584 2.154 10.525 2.860 -0.3464 -0.3000 -0.2871 +48174TIP3 H154585 2.062 10.542 2.880 0.0509 0.9589 0.5966 +48174TIP3 H254586 2.192 10.611 2.841 0.6433 -0.8007 -0.7077 +48175TIP3 OH254587 3.890 7.892 1.131 -0.0011 0.1300 0.7986 +48175TIP3 H154588 3.796 7.886 1.111 0.0564 1.1719 0.1279 +48175TIP3 H254589 3.903 7.831 1.203 -1.0389 -0.6611 0.3418 +48176TIP3 OH254590 9.671 4.959 21.760 0.2200 -0.2488 0.1712 +48176TIP3 H154591 9.700 4.876 21.722 1.0850 0.0320 0.1741 +48176TIP3 H254592 9.631 5.006 21.687 -1.5303 -1.2027 0.4735 +48177TIP3 OH254593 7.779 7.645 20.511 0.1266 0.0897 -0.5216 +48177TIP3 H154594 7.833 7.569 20.491 0.0792 -0.2983 0.7028 +48177TIP3 H254595 7.698 7.609 20.548 -0.2683 0.7076 -0.7591 +48178TIP3 OH254596 6.744 10.067 20.228 0.1124 -0.1705 0.0540 +48178TIP3 H154597 6.775 10.096 20.142 1.3425 -1.7911 -0.1037 +48178TIP3 H254598 6.780 9.978 20.237 -0.4318 -0.2248 2.0273 +48179TIP3 OH254599 5.398 6.988 21.423 -0.6929 0.9121 -0.3300 +48179TIP3 H154600 5.410 6.933 21.346 -1.0999 0.0369 0.2194 +48179TIP3 H254601 5.423 7.076 21.394 -0.7183 0.5741 -1.4181 +48180TIP3 OH254602 5.552 8.626 2.693 0.3702 0.2590 0.6545 +48180TIP3 H154603 5.527 8.536 2.671 -1.6167 0.3435 2.2644 +48180TIP3 H254604 5.646 8.621 2.712 0.3580 -1.4136 0.4181 +48181TIP3 OH254605 9.698 8.862 20.479 0.1452 -0.7492 -0.1495 +48181TIP3 H154606 9.618 8.856 20.427 -0.4981 0.3034 0.6695 +48181TIP3 H254607 9.763 8.897 20.419 -0.5897 0.4804 -0.2624 +48182TIP3 OH254608 0.332 11.547 20.957 -0.5580 0.2779 -0.0298 +48182TIP3 H154609 0.283 11.583 20.882 -0.8778 -1.8242 -0.8993 +48182TIP3 H254610 0.409 11.603 20.964 -0.1819 0.1699 -2.3820 +48183TIP3 OH254611 1.587 0.024 0.981 -0.8823 -0.2608 -0.0281 +48183TIP3 H154612 1.509 0.058 0.938 -0.2878 2.2555 0.6875 +48183TIP3 H254613 1.658 0.079 0.948 0.4047 -1.7013 0.2534 +48184TIP3 OH254614 7.817 8.608 22.156 -0.2371 0.0193 0.5935 +48184TIP3 H154615 7.840 8.695 22.124 0.4189 0.2415 1.6211 +48184TIP3 H254616 7.808 8.555 22.077 1.8014 0.4229 0.0466 +48185TIP3 OH254617 0.760 9.477 1.830 -0.2655 0.4283 -0.3103 +48185TIP3 H154618 0.703 9.470 1.754 -0.5132 0.8965 -0.1694 +48185TIP3 H254619 0.708 9.524 1.896 -0.1402 -0.1823 0.2334 +48186TIP3 OH254620 6.394 3.121 3.117 0.5852 0.2558 0.0546 +48186TIP3 H154621 6.454 3.067 3.168 -0.6759 -0.8991 0.3717 +48186TIP3 H254622 6.404 3.209 3.153 0.0849 -0.4359 1.9980 +48187TIP3 OH254623 9.904 2.309 22.289 -0.4012 0.0082 0.1458 +48187TIP3 H154624 9.896 2.401 22.315 0.9034 -0.2749 1.7528 +48187TIP3 H254625 9.996 2.288 22.304 -1.0189 -2.0291 1.5403 +48188TIP3 OH254626 10.622 6.095 21.609 -0.0812 0.2310 -0.3635 +48188TIP3 H154627 10.549 6.143 21.648 -1.6219 -0.0789 -2.7184 +48188TIP3 H254628 10.649 6.034 21.678 -1.4763 0.9176 0.8566 +48189TIP3 OH254629 6.884 3.980 0.319 0.0646 0.1562 -0.0442 +48189TIP3 H154630 6.937 3.992 0.240 3.3856 -1.3144 1.7589 +48189TIP3 H254631 6.923 4.039 0.384 -0.2661 -1.1961 1.4625 +48190TIP3 OH254632 7.602 2.084 22.089 -0.2744 0.1824 -0.7080 +48190TIP3 H154633 7.635 2.081 22.179 -2.3059 -0.6811 0.0553 +48190TIP3 H254634 7.653 2.018 22.043 -0.0489 -0.2348 0.1204 +48191TIP3 OH254635 11.058 8.655 2.747 -0.0589 -0.2336 0.3504 +48191TIP3 H154636 11.100 8.571 2.728 0.8294 -0.2238 2.0577 +48191TIP3 H254637 10.983 8.659 2.687 0.2002 -1.9776 -0.1426 +48192TIP3 OH254638 9.438 7.835 1.438 0.4076 0.4762 0.2283 +48192TIP3 H154639 9.432 7.930 1.424 -0.4342 0.2096 -1.5563 +48192TIP3 H254640 9.387 7.819 1.517 0.7889 1.5269 0.7098 +48193TIP3 OH254641 0.189 1.304 18.820 0.1157 1.1866 -0.7157 +48193TIP3 H154642 0.164 1.238 18.755 0.4672 0.2805 0.0524 +48193TIP3 H254643 0.285 1.306 18.816 0.2978 -0.4584 1.2522 +48194TIP3 OH254644 0.219 2.980 21.862 0.1174 -0.3073 0.3145 +48194TIP3 H154645 0.166 2.907 21.894 1.0064 -0.9532 0.3703 +48194TIP3 H254646 0.179 3.004 21.778 0.4248 -1.5693 -0.2200 +48195TIP3 OH254647 7.965 10.476 0.700 -0.1717 -0.0945 0.4581 +48195TIP3 H154648 7.944 10.385 0.678 -0.3733 -0.1370 0.8235 +48195TIP3 H254649 7.912 10.495 0.778 0.0631 0.2554 0.5349 +48196TIP3 OH254650 8.673 10.440 2.918 0.2097 0.2020 0.1476 +48196TIP3 H154651 8.728 10.398 2.852 -0.0927 0.3101 -0.1711 +48196TIP3 H254652 8.677 10.381 2.993 -0.3108 -0.4673 -0.3372 +48197TIP3 OH254653 2.486 9.341 22.369 -0.0678 -0.4544 0.1914 +48197TIP3 H154654 2.478 9.410 22.303 -1.0035 -1.0125 -0.2931 +48197TIP3 H254655 2.580 9.325 22.376 0.1514 0.7227 0.1698 +48198TIP3 OH254656 4.250 5.088 20.782 0.1573 -0.4061 0.4623 +48198TIP3 H154657 4.291 5.170 20.754 0.3705 -0.5268 0.4209 +48198TIP3 H254658 4.289 5.070 20.867 -0.8500 0.2174 1.0784 +48199TIP3 OH254659 0.171 10.900 22.393 0.0403 -0.1608 0.1567 +48199TIP3 H154660 0.228 10.826 22.412 0.6177 -0.0117 -0.9117 +48199TIP3 H254661 0.183 10.916 22.299 1.1268 2.2724 0.6272 +48200TIP3 OH254662 5.039 0.302 21.537 0.7280 0.3764 0.4099 +48200TIP3 H154663 4.997 0.360 21.600 0.3534 -1.2528 1.7444 +48200TIP3 H254664 5.096 0.246 21.590 0.5687 -0.9021 -0.6996 +48201TIP3 OH254665 11.267 5.468 19.676 0.2840 -0.8290 0.0654 +48201TIP3 H154666 11.313 5.386 19.693 0.0646 -1.0185 -0.2368 +48201TIP3 H254667 11.234 5.496 19.761 -0.3816 -1.5057 0.0383 +48202TIP3 OH254668 9.102 3.093 0.456 -0.0111 -0.3617 -0.2807 +48202TIP3 H154669 9.022 3.058 0.417 -0.3157 -1.4104 1.2178 +48202TIP3 H254670 9.166 3.091 0.385 -1.5119 1.3967 -1.7924 +48203TIP3 OH254671 4.594 10.700 19.802 0.5235 0.4243 -0.1555 +48203TIP3 H154672 4.502 10.699 19.827 0.5539 0.0148 -0.0656 +48203TIP3 H254673 4.636 10.752 19.871 0.4364 0.2022 0.0658 +48204TIP3 OH254674 9.462 0.236 0.851 -0.1495 0.4991 0.3226 +48204TIP3 H154675 9.547 0.229 0.808 -0.6484 1.0608 -0.8053 +48204TIP3 H254676 9.464 0.169 0.919 1.1707 0.4674 0.2841 +48205TIP3 OH254677 3.312 9.804 22.141 0.3589 -0.1056 0.5175 +48205TIP3 H154678 3.274 9.728 22.185 -2.0773 0.8172 0.1464 +48205TIP3 H254679 3.378 9.837 22.203 0.6475 -1.8014 1.1726 +48206TIP3 OH254680 5.693 8.452 20.188 -0.4560 0.5827 0.0085 +48206TIP3 H154681 5.721 8.496 20.108 -1.2489 0.3216 -0.4261 +48206TIP3 H254682 5.693 8.520 20.255 -0.6310 0.9990 -0.4122 +48207TIP3 OH254683 3.191 4.316 19.844 -0.0608 0.0067 0.5233 +48207TIP3 H154684 3.280 4.286 19.864 0.2543 0.4343 -0.2012 +48207TIP3 H254685 3.202 4.375 19.769 -0.7908 1.0881 1.2433 +48208TIP3 OH254686 3.302 1.775 2.065 -0.1249 0.4476 0.0344 +48208TIP3 H154687 3.362 1.704 2.044 -0.4517 0.0604 0.3975 +48208TIP3 H254688 3.215 1.734 2.065 -0.3480 0.9110 -0.0632 +48209TIP3 OH254689 11.093 7.348 22.240 -0.1661 0.5390 -0.1654 +48209TIP3 H154690 11.100 7.406 22.316 -0.6278 -0.7888 0.9132 +48209TIP3 H254691 11.057 7.404 22.171 0.3584 1.7915 0.5462 +48210TIP3 OH254692 11.052 10.211 22.426 0.2793 -0.7938 0.6349 +48210TIP3 H154693 11.043 10.207 22.521 -0.8870 -1.8979 0.4995 +48210TIP3 H254694 10.963 10.205 22.392 0.4491 1.8428 -0.5176 +48211TIP3 OH254695 0.833 0.674 21.130 -0.2773 -1.1801 0.3072 +48211TIP3 H154696 0.877 0.731 21.193 -1.3058 0.1224 -0.1159 +48211TIP3 H254697 0.741 0.677 21.154 -0.8301 0.0342 -1.7225 +48212TIP3 OH254698 4.466 6.697 19.282 -0.1012 -0.4689 0.4345 +48212TIP3 H154699 4.483 6.754 19.357 0.3210 -1.0361 0.7794 +48212TIP3 H254700 4.505 6.613 19.307 -0.1646 -0.7277 -0.3244 +48213TIP3 OH254701 0.381 11.433 1.642 0.1340 -0.5092 -0.0183 +48213TIP3 H154702 0.444 11.500 1.617 1.4500 -2.1806 -1.4519 +48213TIP3 H254703 0.415 11.396 1.723 0.0986 -0.3323 0.0784 +48214TIP3 OH254704 6.060 1.781 3.655 0.4279 0.4148 -0.1617 +48214TIP3 H154705 6.150 1.753 3.638 0.8885 0.4432 1.9550 +48214TIP3 H254706 6.032 1.729 3.730 -0.3960 2.1798 0.8323 +48215TIP3 OH254707 8.207 10.329 21.123 0.1425 0.6704 -0.3222 +48215TIP3 H154708 8.271 10.393 21.154 0.0339 0.4855 0.2974 +48215TIP3 H254709 8.139 10.382 21.079 -1.2937 1.2806 2.4375 +48216TIP3 OH254710 6.071 5.910 2.047 0.1295 -0.6698 -0.4121 +48216TIP3 H154711 6.084 6.002 2.024 -1.5882 -0.3478 -0.2383 +48216TIP3 H254712 6.009 5.877 1.981 -1.3240 -0.9674 1.0362 +48217TIP3 OH254713 2.421 1.229 21.565 0.2592 -0.3106 -0.0982 +48217TIP3 H154714 2.476 1.305 21.582 0.6038 -0.0731 -2.0809 +48217TIP3 H254715 2.356 1.230 21.635 1.1408 0.9378 0.7437 +48218TIP3 OH254716 2.822 4.967 1.644 -0.1971 0.1853 0.2649 +48218TIP3 H154717 2.741 5.003 1.680 -1.1456 -3.5574 2.4370 +48218TIP3 H254718 2.794 4.910 1.573 1.0086 1.5720 -1.4216 +48219TIP3 OH254719 5.388 0.935 4.077 -0.1252 -0.2519 0.0359 +48219TIP3 H154720 5.402 1.028 4.059 0.0020 -0.2725 0.0269 +48219TIP3 H254721 5.400 0.927 4.171 -1.0490 -0.0982 0.1841 +48220TIP3 OH254722 4.378 9.602 2.366 -0.3053 0.0754 0.2702 +48220TIP3 H154723 4.377 9.664 2.292 -1.2190 2.1281 1.8930 +48220TIP3 H254724 4.470 9.579 2.376 -0.3727 -2.3763 -3.0747 +48221TIP3 OH254725 0.947 2.887 21.706 0.0896 -0.3318 0.0680 +48221TIP3 H154726 0.907 2.801 21.694 -0.6098 -0.2566 1.5718 +48221TIP3 H254727 0.987 2.907 21.622 -1.8874 -1.0332 -1.1143 +48222TIP3 OH254728 4.181 1.751 2.146 0.3408 0.6491 -0.0352 +48222TIP3 H154729 4.251 1.686 2.147 0.5718 0.8984 -0.2551 +48222TIP3 H254730 4.145 1.748 2.235 -0.9353 -1.1781 -0.5552 +48223TIP3 OH254731 7.886 11.216 21.829 0.4439 -0.4098 -0.6494 +48223TIP3 H154732 7.822 11.147 21.814 0.1939 -0.2146 -0.4880 +48223TIP3 H254733 7.948 11.209 21.756 0.2283 -0.5833 -0.8139 +48224TIP3 OH254734 3.940 2.744 20.410 0.1237 0.4539 0.2438 +48224TIP3 H154735 4.015 2.719 20.464 0.3816 0.0374 -0.2836 +48224TIP3 H254736 3.979 2.771 20.326 -0.3842 -2.7653 -1.1927 +48225TIP3 OH254737 4.805 0.411 20.496 0.5876 0.0779 -0.1718 +48225TIP3 H154738 4.799 0.499 20.458 -1.7991 -0.7100 -1.8368 +48225TIP3 H254739 4.874 0.368 20.446 -1.9186 -0.6586 -3.2946 +48226TIP3 OH254740 0.835 2.237 0.801 -0.8236 0.0783 -0.3668 +48226TIP3 H154741 0.792 2.281 0.875 -0.5676 -0.1191 -0.1002 +48226TIP3 H254742 0.917 2.204 0.837 -0.5818 0.1938 -0.8002 +48227TIP3 OH254743 4.482 1.499 19.459 -0.1240 -0.6593 0.4719 +48227TIP3 H154744 4.459 1.582 19.418 0.0413 -1.3923 -1.1901 +48227TIP3 H254745 4.575 1.508 19.479 0.7089 -1.4643 -2.5103 +48228TIP3 OH254746 6.185 7.287 0.830 0.0192 0.2063 0.6839 +48228TIP3 H154747 6.206 7.361 0.773 1.9937 -1.2812 -0.6587 +48228TIP3 H254748 6.215 7.314 0.917 -0.3534 1.3919 0.4633 +48229TIP3 OH254749 2.051 7.575 22.290 -0.1153 -0.2532 -0.1626 +48229TIP3 H154750 2.029 7.484 22.311 -0.6583 -0.1826 -0.4154 +48229TIP3 H254751 2.144 7.572 22.267 0.0277 -0.6400 0.4246 +48230TIP3 OH254752 1.761 1.578 2.653 0.5623 -0.4108 -0.1416 +48230TIP3 H154753 1.689 1.611 2.707 0.8175 1.8189 -1.0379 +48230TIP3 H254754 1.834 1.638 2.671 1.9938 -2.1567 0.1740 +48231TIP3 OH254755 0.036 9.648 22.413 -0.5438 0.4113 0.0269 +48231TIP3 H154756 0.091 9.651 22.335 0.3379 1.0108 0.6436 +48231TIP3 H254757 -0.035 9.709 22.395 0.4553 1.6965 0.2408 +48232TIP3 OH254758 0.349 5.827 18.546 -0.1931 0.0133 -0.0178 +48232TIP3 H154759 0.279 5.787 18.495 0.3957 0.5386 -1.2883 +48232TIP3 H254760 0.400 5.876 18.482 -0.1805 1.7982 1.2740 +48233TIP3 OH254761 5.859 11.522 22.309 0.2018 0.1397 0.5309 +48233TIP3 H154762 5.803 11.452 22.341 -0.1293 0.6316 1.0496 +48233TIP3 H254763 5.903 11.556 22.388 -0.3272 1.1053 0.4340 +48234TIP3 OH254764 11.172 7.888 3.242 -0.0280 -0.1513 0.3954 +48234TIP3 H154765 11.180 7.952 3.313 -3.0034 4.3699 -2.7738 +48234TIP3 H254766 11.253 7.897 3.192 0.3793 -0.4062 0.9861 +48235TIP3 OH254767 7.210 10.897 2.027 0.1917 0.0362 0.3123 +48235TIP3 H154768 7.251 10.957 1.965 0.7469 -1.0786 -0.4432 +48235TIP3 H254769 7.206 10.945 2.109 3.7020 -0.0153 0.6521 +48236TIP3 OH254770 5.213 1.858 21.436 0.0674 0.7415 -0.8512 +48236TIP3 H154771 5.260 1.833 21.515 -1.2442 0.4686 -0.1248 +48236TIP3 H254772 5.274 1.841 21.365 -0.3468 -3.9693 -0.4222 +48237TIP3 OH254773 7.813 11.117 21.305 -0.6008 -0.2293 0.3635 +48237TIP3 H154774 7.719 11.126 21.319 -0.5350 1.2485 0.0955 +48237TIP3 H254775 7.823 11.107 21.210 -0.5603 -2.0441 0.5246 +48238TIP3 OH254776 5.446 6.286 3.575 0.4387 0.2398 -0.0896 +48238TIP3 H154777 5.421 6.294 3.483 1.3618 -0.6628 -0.4301 +48238TIP3 H254778 5.520 6.226 3.576 0.6389 0.4577 1.2189 +48239TIP3 OH254779 3.013 6.169 3.267 0.5187 0.1299 -0.3845 +48239TIP3 H154780 3.031 6.263 3.273 1.4114 -0.0898 0.9215 +48239TIP3 H254781 3.034 6.135 3.355 -0.5426 -1.1612 -0.5971 +48240TIP3 OH254782 8.202 2.471 21.645 0.3186 0.4031 0.2136 +48240TIP3 H154783 8.296 2.472 21.664 0.3709 -1.4574 0.1850 +48240TIP3 H254784 8.165 2.536 21.705 1.5081 0.4959 0.8810 +48241TIP3 OH254785 11.448 11.284 18.931 -0.4574 -0.2860 0.0927 +48241TIP3 H154786 11.362 11.326 18.937 -1.2858 -2.0773 1.5006 +48241TIP3 H254787 11.461 11.270 18.837 -3.0832 -2.5895 -0.0423 +48242TIP3 OH254788 0.439 1.043 19.482 -0.3090 0.5105 -0.5256 +48242TIP3 H154789 0.362 0.998 19.516 0.1232 -0.0945 -0.3330 +48242TIP3 H254790 0.422 1.053 19.389 -0.9536 1.0657 -0.3510 +48243TIP3 OH254791 5.183 5.683 21.468 -0.5376 0.1225 0.0183 +48243TIP3 H154792 5.172 5.774 21.439 2.4153 0.4940 -0.2046 +48243TIP3 H254793 5.276 5.665 21.456 -0.6997 -2.3590 1.7691 +48244TIP3 OH254794 2.068 3.611 21.743 -0.1906 0.2262 0.6476 +48244TIP3 H154795 1.989 3.664 21.753 -0.1545 0.2607 0.7508 +48244TIP3 H254796 2.063 3.547 21.814 -0.1833 0.1553 0.5829 +48245TIP3 OH254797 2.047 6.251 20.352 0.1369 -0.1296 -0.6098 +48245TIP3 H154798 2.014 6.227 20.439 2.0763 -1.8495 -0.2699 +48245TIP3 H254799 1.999 6.331 20.330 -0.1446 0.6025 2.2015 +48246TIP3 OH254800 6.772 1.740 0.840 -0.5352 -0.0133 -0.0980 +48246TIP3 H154801 6.728 1.772 0.918 -0.3851 -0.4461 0.1665 +48246TIP3 H254802 6.831 1.811 0.815 -0.6557 0.1655 0.1190 +48247TIP3 OH254803 4.722 1.471 2.242 0.2517 -0.4574 -0.9486 +48247TIP3 H154804 4.770 1.554 2.247 0.7129 -0.7955 1.1414 +48247TIP3 H254805 4.701 1.450 2.333 -0.0717 -2.5226 -1.4527 +48248TIP3 OH254806 6.067 2.498 3.089 -0.1572 0.2111 -0.2974 +48248TIP3 H154807 6.149 2.449 3.097 0.0894 0.8809 1.7063 +48248TIP3 H254808 6.071 2.535 3.001 3.4131 3.0996 0.8120 +48249TIP3 OH254809 1.551 1.415 2.007 0.4378 -0.6477 -0.1110 +48249TIP3 H154810 1.533 1.390 2.097 -1.2152 0.8409 0.0370 +48249TIP3 H254811 1.635 1.460 2.010 0.1708 -0.1992 0.7799 +48250TIP3 OH254812 4.522 9.809 2.674 0.1474 0.5234 -0.5518 +48250TIP3 H154813 4.571 9.821 2.592 1.7007 -0.8763 0.1114 +48250TIP3 H254814 4.572 9.857 2.740 -0.0231 0.0715 -0.0847 +48251TIP3 OH254815 9.461 0.206 21.133 0.4640 0.3751 -0.2859 +48251TIP3 H154816 9.528 0.263 21.095 2.2941 -1.6384 -0.3602 +48251TIP3 H254817 9.381 0.227 21.085 0.4024 4.3418 1.1914 +48252TIP3 OH254818 2.911 5.931 21.063 0.6132 -0.4256 0.0311 +48252TIP3 H154819 2.841 5.867 21.076 0.3630 -0.0274 0.7234 +48252TIP3 H254820 2.905 5.956 20.971 -0.5198 0.0157 0.2126 +48253TIP3 OH254821 7.442 7.700 1.272 -0.2141 0.1692 -0.2923 +48253TIP3 H154822 7.363 7.717 1.325 -0.4846 -1.2779 -0.2101 +48253TIP3 H254823 7.418 7.628 1.215 0.8616 0.1254 -0.7080 +48254TIP3 OH254824 8.154 0.372 19.631 -0.3656 0.5157 -0.0470 +48254TIP3 H154825 8.214 0.410 19.567 0.0967 -0.3855 -0.1577 +48254TIP3 H254826 8.211 0.338 19.700 -0.8483 1.2363 0.7289 +48255TIP3 OH254827 3.749 4.233 22.114 -0.1773 0.1952 0.1639 +48255TIP3 H154828 3.734 4.170 22.043 1.4742 -1.9987 1.6129 +48255TIP3 H254829 3.793 4.306 22.072 -1.3069 0.0041 -1.4425 +48256TIP3 OH254830 7.802 3.169 20.184 -0.0373 0.2295 0.3843 +48256TIP3 H154831 7.746 3.227 20.236 -0.8309 -1.0590 1.0486 +48256TIP3 H254832 7.857 3.125 20.249 -1.1643 -1.5382 0.2086 +48257TIP3 OH254833 2.151 1.110 19.968 -0.5470 -0.1994 -0.4327 +48257TIP3 H154834 2.153 1.205 19.981 -4.2964 -0.0567 0.3007 +48257TIP3 H254835 2.143 1.075 20.057 1.0071 -1.2843 -0.6850 +48258TIP3 OH254836 4.412 3.094 3.722 0.7818 -0.2511 -0.1057 +48258TIP3 H154837 4.358 3.075 3.645 0.7000 1.2132 -0.4440 +48258TIP3 H254838 4.452 3.010 3.745 -0.2132 -0.9862 -0.9470 +48259TIP3 OH254839 6.510 6.027 1.800 -0.2731 -0.0591 -0.0835 +48259TIP3 H154840 6.568 5.959 1.834 -0.9784 -0.4847 0.2832 +48259TIP3 H254841 6.531 6.032 1.707 -0.2027 -0.7629 -0.1121 +48260TIP3 OH254842 3.090 8.442 1.402 -0.6315 -0.3832 -0.7276 +48260TIP3 H154843 3.093 8.475 1.492 -1.8070 -2.3658 0.1035 +48260TIP3 H254844 3.053 8.515 1.352 1.3920 1.2844 0.0646 +48261TIP3 OH254845 4.940 3.701 22.548 -0.5265 0.1831 -0.3185 +48261TIP3 H154846 4.877 3.770 22.527 -0.4828 0.5101 0.5736 +48261TIP3 H254847 4.996 3.696 22.471 -1.5935 -0.0706 -1.1066 +48262TIP3 OH254848 6.469 3.152 21.419 -0.8368 0.4613 0.0416 +48262TIP3 H154849 6.551 3.172 21.465 -1.7606 -0.3741 2.1849 +48262TIP3 H254850 6.452 3.229 21.366 -0.0811 1.8623 1.7292 +48263TIP3 OH254851 8.788 5.738 19.984 -0.1211 -0.3849 0.0323 +48263TIP3 H154852 8.742 5.723 19.901 0.9743 -2.4968 -0.2772 +48263TIP3 H254853 8.880 5.722 19.963 0.3348 0.2875 1.3995 +48264TIP3 OH254854 3.095 7.875 21.258 0.0340 -0.4489 0.2706 +48264TIP3 H154855 3.160 7.867 21.327 1.9454 1.4213 -1.1913 +48264TIP3 H254856 3.145 7.868 21.177 -1.6600 0.4885 -0.9251 +48265TIP3 OH254857 6.940 8.685 2.534 -0.0829 0.2815 0.5729 +48265TIP3 H154858 6.898 8.646 2.457 2.8251 -0.5145 -0.7619 +48265TIP3 H254859 6.959 8.610 2.591 0.8055 0.4055 0.4546 +48266TIP3 OH254860 2.332 11.255 0.728 0.3317 0.2408 0.0603 +48266TIP3 H154861 2.322 11.276 0.635 -0.6779 0.0953 0.1198 +48266TIP3 H254862 2.389 11.324 0.762 0.5531 0.4039 -0.6255 +48267TIP3 OH254863 1.991 7.240 19.483 -0.7120 -0.3123 0.5192 +48267TIP3 H154864 1.903 7.263 19.453 -0.2638 -0.3716 -0.8859 +48267TIP3 H254865 2.041 7.321 19.478 -0.0814 -0.7514 -1.0011 +48268TIP3 OH254866 2.361 6.866 3.358 0.2496 0.2486 0.2940 +48268TIP3 H154867 2.289 6.924 3.335 0.8024 0.5560 -0.7469 +48268TIP3 H254868 2.431 6.889 3.296 0.0180 -2.4917 -1.1352 +48269TIP3 OH254869 9.247 7.628 20.044 -0.2315 -0.0041 0.0141 +48269TIP3 H154870 9.204 7.625 19.959 -0.7126 0.2440 0.2423 +48269TIP3 H254871 9.248 7.721 20.067 0.1976 -0.0336 0.1346 +48270TIP3 OH254872 8.210 4.740 1.928 0.0524 -0.3965 -0.0391 +48270TIP3 H154873 8.223 4.828 1.963 0.2268 -1.0459 1.6255 +48270TIP3 H254874 8.297 4.712 1.900 0.1477 -0.3337 0.1889 +48271TIP3 OH254875 0.703 2.226 3.176 0.0848 -0.1778 -0.2216 +48271TIP3 H154876 0.750 2.193 3.252 -0.4494 -1.0543 -0.2691 +48271TIP3 H254877 0.771 2.271 3.124 1.0187 -1.8978 -0.5703 +48272TIP3 OH254878 3.916 1.756 3.170 -0.6154 0.1855 -0.2280 +48272TIP3 H154879 3.842 1.704 3.139 -1.3394 1.3444 -0.5278 +48272TIP3 H254880 3.961 1.700 3.233 0.1746 -1.7849 -2.4048 +48273TIP3 OH254881 1.696 11.377 21.090 0.3577 0.5219 0.1180 +48273TIP3 H154882 1.614 11.345 21.054 0.4311 0.2168 0.2160 +48273TIP3 H254883 1.762 11.354 21.024 0.5067 -0.1300 0.4836 +48274TIP3 OH254884 11.153 10.281 19.445 0.1815 0.2474 0.2879 +48274TIP3 H154885 11.099 10.280 19.366 -1.8475 -0.4588 1.6197 +48274TIP3 H254886 11.215 10.208 19.431 0.4082 0.6451 -0.9693 +48275TIP3 OH254887 11.203 5.774 1.073 -0.3954 -0.5441 -0.2618 +48275TIP3 H154888 11.203 5.733 1.159 1.7993 0.4022 0.2637 +48275TIP3 H254889 11.121 5.746 1.033 -1.4051 -1.1294 2.0557 +48276TIP3 OH254890 0.536 3.895 19.760 -0.7361 0.1516 0.4893 +48276TIP3 H154891 0.446 3.917 19.735 -0.9835 -0.1309 1.1009 +48276TIP3 H254892 0.549 3.807 19.727 -0.3416 0.5595 -0.4555 +48277TIP3 OH254893 10.147 1.725 22.244 -0.8174 0.0600 0.1525 +48277TIP3 H154894 10.156 1.783 22.320 -2.5928 0.6134 -0.0020 +48277TIP3 H254895 10.133 1.783 22.170 -0.5535 -0.5170 -0.3627 +48278TIP3 OH254896 7.122 7.497 20.159 -0.3730 0.2521 -0.0943 +48278TIP3 H154897 7.144 7.576 20.110 1.2186 0.1281 0.3880 +48278TIP3 H254898 7.044 7.463 20.114 -0.6258 1.6587 -0.7788 +48279TIP3 OH254899 4.023 9.461 21.768 0.3596 0.4291 -0.2864 +48279TIP3 H154900 3.930 9.482 21.755 0.5021 0.6480 -0.9997 +48279TIP3 H254901 4.025 9.365 21.771 -0.1614 0.4366 1.9727 +48280TIP3 OH254902 2.350 0.934 21.660 0.2631 -0.6257 -0.1346 +48280TIP3 H154903 2.406 0.856 21.662 1.6217 0.3326 0.5211 +48280TIP3 H254904 2.410 1.008 21.671 -1.2757 0.3746 2.3361 +48281TIP3 OH254905 7.730 6.345 2.079 0.6460 -0.1727 0.5823 +48281TIP3 H154906 7.638 6.370 2.093 -0.4238 -0.8130 -3.7777 +48281TIP3 H254907 7.773 6.427 2.053 -0.0408 -0.6158 -2.2770 +48282TIP3 OH254908 3.810 1.420 20.427 0.1534 0.2439 0.2144 +48282TIP3 H154909 3.756 1.466 20.363 0.1792 2.2810 1.5482 +48282TIP3 H254910 3.797 1.469 20.508 2.4041 -0.4718 1.0757 +48283TIP3 OH254911 6.399 7.486 0.301 -0.2998 0.4527 0.3487 +48283TIP3 H154912 6.378 7.432 0.224 -0.8663 1.3374 -0.1299 +48283TIP3 H254913 6.477 7.535 0.275 3.1043 -3.2830 2.3305 +48284TIP3 OH254914 8.598 6.509 2.735 0.2613 -0.3443 0.5695 +48284TIP3 H154915 8.573 6.526 2.826 -0.5279 -1.4541 0.5852 +48284TIP3 H254916 8.547 6.432 2.711 1.2013 -0.6509 -0.5081 +48285TIP3 OH254917 0.676 5.159 20.793 0.7179 0.3600 0.3489 +48285TIP3 H154918 0.615 5.090 20.819 1.9631 -0.7492 0.4362 +48285TIP3 H254919 0.620 5.236 20.780 -0.6479 -0.5112 0.7531 +48286TIP3 OH254920 10.075 8.461 1.255 0.4628 -0.3059 -0.1115 +48286TIP3 H154921 10.143 8.424 1.311 0.6948 0.3111 0.0288 +48286TIP3 H254922 10.032 8.527 1.311 0.0002 -0.4239 -0.3218 +48287TIP3 OH254923 8.083 8.157 3.738 0.0991 0.2786 -0.6651 +48287TIP3 H154924 8.092 8.084 3.800 -1.8023 -0.4140 -1.1127 +48287TIP3 H254925 8.170 8.196 3.733 0.9072 -1.2853 0.4306 +48288TIP3 OH254926 5.816 0.124 0.166 0.0598 0.3007 -0.0039 +48288TIP3 H154927 5.760 0.057 0.205 0.1514 -0.0259 -0.4235 +48288TIP3 H254928 5.826 0.190 0.235 -0.9880 0.4603 0.0190 +48289TIP3 OH254929 3.927 9.055 0.599 -0.2145 0.1473 -0.0796 +48289TIP3 H154930 3.892 9.117 0.535 -0.2034 1.7604 1.3995 +48289TIP3 H254931 3.953 9.109 0.674 -2.4920 -1.8249 2.3344 +48290TIP3 OH254932 5.214 10.015 19.279 0.0018 -0.5076 -0.2239 +48290TIP3 H154933 5.246 9.940 19.230 3.1812 -0.6022 1.7263 +48290TIP3 H254934 5.137 9.982 19.325 0.4823 -2.1449 -0.5370 +48291TIP3 OH254935 5.586 4.410 1.933 0.0267 0.5596 0.4389 +48291TIP3 H154936 5.532 4.455 1.999 0.9272 1.1446 0.8055 +48291TIP3 H254937 5.586 4.318 1.960 0.3615 0.7866 1.2624 +48292TIP3 OH254938 11.285 11.002 22.419 -0.6936 -0.0087 0.2463 +48292TIP3 H154939 11.340 10.924 22.414 0.6533 0.9097 0.1139 +48292TIP3 H254940 11.300 11.048 22.336 -1.2950 0.5072 0.4104 +48293TIP3 OH254941 1.211 7.267 1.082 0.2379 0.1990 0.5800 +48293TIP3 H154942 1.234 7.174 1.075 -0.6746 0.0049 0.0894 +48293TIP3 H254943 1.265 7.299 1.155 1.2965 -0.4715 0.1255 +48294TIP3 OH254944 8.442 11.421 1.630 -0.2914 0.0275 -0.8309 +48294TIP3 H154945 8.449 11.356 1.700 1.7576 0.4857 -0.5550 +48294TIP3 H254946 8.419 11.502 1.675 -1.3443 -0.1728 -0.9936 +48295TIP3 OH254947 11.420 7.166 1.391 -0.0295 0.1275 0.5304 +48295TIP3 H154948 11.426 7.260 1.404 1.6300 0.1534 -0.1250 +48295TIP3 H254949 11.434 7.153 1.297 -1.8233 -0.6883 0.3355 +48296TIP3 OH254950 6.291 2.978 21.536 -0.2299 0.4400 0.3171 +48296TIP3 H154951 6.338 3.057 21.509 -0.6353 0.2003 -1.1787 +48296TIP3 H254952 6.203 2.990 21.500 -0.5861 -0.2527 0.9383 +48297TIP3 OH254953 0.573 0.255 22.308 0.1209 0.7582 -0.2450 +48297TIP3 H154954 0.659 0.266 22.268 -0.5348 -1.9924 -2.7900 +48297TIP3 H254955 0.591 0.213 22.392 1.3271 1.3214 -0.2064 +48298TIP3 OH254956 7.716 7.944 1.683 -0.3331 -0.0437 -0.1354 +48298TIP3 H154957 7.625 7.948 1.713 -0.0178 2.9635 0.7948 +48298TIP3 H254958 7.716 7.999 1.604 0.6684 -0.1564 -0.2196 +48299TIP3 OH254959 9.195 4.109 0.171 -0.5795 0.2373 0.2232 +48299TIP3 H154960 9.219 4.127 0.262 1.3113 -0.5620 -0.0557 +48299TIP3 H254961 9.168 4.193 0.135 2.2759 1.4182 0.5417 +48300TIP3 OH254962 5.635 2.195 0.510 -0.4247 -0.5671 -0.2047 +48300TIP3 H154963 5.645 2.172 0.418 0.7915 1.0829 -0.5451 +48300TIP3 H254964 5.703 2.146 0.556 -0.7838 -1.0956 -0.2312 +48301TIP3 OH254965 2.116 8.864 19.735 -0.3817 -0.3488 0.2856 +48301TIP3 H154966 2.066 8.909 19.803 1.4455 0.4239 1.1906 +48301TIP3 H254967 2.142 8.781 19.775 0.8999 0.2096 0.6704 +48302TIP3 OH254968 4.948 6.291 20.724 -0.3763 -0.2326 -0.2322 +48302TIP3 H154969 4.979 6.369 20.679 1.2069 -1.1332 -0.7922 +48302TIP3 H254970 4.949 6.315 20.817 0.6640 0.2589 -0.3485 +48303TIP3 OH254971 5.835 8.630 10.938 0.1044 0.6456 -0.0339 +48303TIP3 H154972 5.842 8.690 11.012 -0.6997 0.2137 0.4159 +48303TIP3 H254973 5.808 8.547 10.978 0.5902 0.1509 -0.7098 +48304TIP3 OH254974 1.523 0.626 2.138 -0.5972 -0.3243 -0.5319 +48304TIP3 H154975 1.614 0.606 2.114 -0.8746 -3.0452 0.3178 +48304TIP3 H254976 1.485 0.661 2.058 0.2412 -2.8799 -2.1945 +48305TIP3 OH254977 2.835 7.646 21.005 0.1552 0.5143 -0.3611 +48305TIP3 H154978 2.799 7.560 21.026 0.9157 0.3917 0.5162 +48305TIP3 H254979 2.785 7.707 21.060 0.6927 0.4364 0.2317 +48306TIP3 OH254980 7.320 0.619 21.575 -0.1429 0.2381 0.1859 +48306TIP3 H154981 7.391 0.555 21.569 -1.0433 -0.6751 -1.0918 +48306TIP3 H254982 7.360 0.701 21.546 1.1780 0.4548 2.3701 +48307TIP3 OH254983 11.399 7.054 0.813 0.2058 0.1579 -0.6177 +48307TIP3 H154984 11.447 7.116 0.868 1.4430 -0.4142 -1.0378 +48307TIP3 H254985 11.312 7.049 0.854 0.4019 1.3923 0.0060 +48308TIP3 OH254986 7.172 10.272 19.557 0.0628 0.2586 0.2760 +48308TIP3 H154987 7.215 10.298 19.475 -0.6487 -0.2345 -0.2677 +48308TIP3 H254988 7.242 10.274 19.622 1.2330 -1.7022 -0.8096 +48309TIP3 OH254989 1.809 7.015 12.204 -0.4390 -0.2051 0.1519 +48309TIP3 H154990 1.727 6.995 12.250 0.1458 -0.0388 1.2997 +48309TIP3 H254991 1.866 7.051 12.272 1.1684 -1.8746 -0.2550 +48310TIP3 OH254992 8.518 0.492 21.720 -0.4208 0.1725 0.4700 +48310TIP3 H154993 8.527 0.447 21.804 -2.7885 -0.3843 0.4783 +48310TIP3 H254994 8.585 0.561 21.722 0.8038 -1.0027 2.0012 +48311TIP3 OH254995 8.135 9.785 20.189 0.3861 0.0674 -0.0406 +48311TIP3 H154996 8.042 9.776 20.208 0.3454 -0.5477 -0.4776 +48311TIP3 H254997 8.156 9.876 20.208 -0.2020 0.0869 0.5035 +48312TIP3 OH254998 7.686 4.072 0.858 0.0452 0.5198 0.7234 +48312TIP3 H154999 7.723 3.992 0.821 0.0339 -0.0003 1.8091 +48312TIP3 H255000 7.621 4.100 0.793 0.8772 0.3174 -0.2256 +48313TIP3 OH255001 1.191 6.502 3.370 -0.7924 -0.1559 0.2486 +48313TIP3 H155002 1.170 6.595 3.371 -0.9386 -0.1883 0.7803 +48313TIP3 H255003 1.217 6.483 3.460 1.4317 -0.1386 -0.3421 +48314TIP3 OH255004 8.176 7.913 19.540 -0.3116 0.4293 0.1144 +48314TIP3 H155005 8.159 7.838 19.597 0.7718 -1.0871 -1.4694 +48314TIP3 H255006 8.201 7.983 19.600 -1.5984 -0.3583 1.6562 +48315TIP3 OH255007 1.003 5.889 21.019 -0.1996 0.4132 -0.2518 +48315TIP3 H155008 0.935 5.953 21.000 -0.7961 -0.5258 -1.3688 +48315TIP3 H255009 1.025 5.904 21.111 -2.5379 0.1543 0.4073 +48316TIP3 OH255010 3.957 9.881 19.868 0.0053 -0.2230 0.3601 +48316TIP3 H155011 3.919 9.794 19.858 0.3524 -0.5023 1.3401 +48316TIP3 H255012 4.025 9.870 19.934 1.5917 0.3240 -1.1149 +48317TIP3 OH255013 2.076 4.431 19.459 0.2629 -0.2044 -0.3081 +48317TIP3 H155014 1.996 4.452 19.508 0.3584 -1.3933 0.4034 +48317TIP3 H255015 2.102 4.514 19.420 -2.0121 -0.0315 -1.6234 +48318TIP3 OH255016 9.240 0.591 19.724 0.1733 -0.2756 -0.7988 +48318TIP3 H155017 9.257 0.652 19.796 -5.5721 1.5686 -0.4530 +48318TIP3 H255018 9.251 0.644 19.645 -3.2424 1.0723 -0.5578 +48319TIP3 OH255019 2.714 4.816 9.021 0.6711 -0.1460 -0.3728 +48319TIP3 H155020 2.661 4.896 9.025 2.6942 1.2660 0.1900 +48319TIP3 H255021 2.652 4.745 9.035 -1.0731 1.3763 0.0686 +48320TIP3 OH255022 10.885 5.371 2.374 0.5875 0.3396 -0.0455 +48320TIP3 H155023 10.838 5.438 2.325 -1.4804 0.3105 1.7732 +48320TIP3 H255024 10.819 5.330 2.429 2.0545 -2.2959 -0.0782 +48321TIP3 OH255025 7.054 7.576 1.027 -0.2654 -0.6795 0.5690 +48321TIP3 H155026 6.973 7.626 1.036 -0.5293 -0.9934 -0.0034 +48321TIP3 H255027 7.121 7.642 1.011 -0.8015 -0.5496 -1.4574 +48322TIP3 OH255028 6.723 7.164 2.127 -0.2778 0.3064 -0.3559 +48322TIP3 H155029 6.809 7.122 2.126 -1.7015 -2.8494 -1.6755 +48322TIP3 H255030 6.710 7.195 2.037 -0.9892 -0.3153 -0.4747 +48323TIP3 OH255031 8.528 9.595 21.137 0.3854 0.4963 0.4940 +48323TIP3 H155032 8.488 9.602 21.050 0.1551 1.0031 0.6358 +48323TIP3 H255033 8.606 9.650 21.131 1.5349 -1.1158 -0.0323 +48324TIP3 OH255034 5.315 2.146 21.604 -0.0196 0.0186 -0.2450 +48324TIP3 H155035 5.274 2.226 21.571 2.3166 0.5643 -2.0839 +48324TIP3 H255036 5.243 2.083 21.612 -1.4085 1.2622 -2.1767 +48325TIP3 OH255037 10.654 4.285 18.642 0.1566 -0.1613 0.3124 +48325TIP3 H155038 10.697 4.370 18.638 -0.0005 0.0138 1.6188 +48325TIP3 H255039 10.579 4.299 18.700 0.4211 -1.2987 0.9752 +48326TIP3 OH255040 7.797 8.852 22.493 0.3813 -0.4590 -0.5459 +48326TIP3 H155041 7.721 8.884 22.444 -0.5799 0.3517 1.3592 +48326TIP3 H255042 7.852 8.930 22.506 0.6425 -0.6684 -0.3784 +48327TIP3 OH255043 10.383 5.829 2.319 -0.1824 0.3649 0.3208 +48327TIP3 H155044 10.365 5.795 2.231 -0.0600 1.0766 0.0140 +48327TIP3 H255045 10.478 5.839 2.321 -0.3495 2.4206 -0.2611 +48328TIP3 OH255046 0.566 1.312 0.121 -0.1509 0.1303 0.2261 +48328TIP3 H155047 0.582 1.227 0.079 -0.2699 0.5893 -0.7993 +48328TIP3 H255048 0.582 1.297 0.214 -0.1065 -0.9958 0.0508 +48329TIP3 OH255049 3.559 4.490 1.061 0.2645 -0.6158 1.1890 +48329TIP3 H155050 3.626 4.504 1.127 1.3205 -4.0798 1.0589 +48329TIP3 H255051 3.605 4.493 0.977 -0.9722 3.2148 0.4414 +48330TIP3 OH255052 5.909 2.831 1.836 -0.4033 -0.0350 -0.4794 +48330TIP3 H155053 5.908 2.735 1.843 -0.0075 0.0288 0.4817 +48330TIP3 H255054 5.922 2.862 1.925 -0.7300 0.9295 -0.7559 +48331TIP3 OH255055 3.959 6.818 20.760 -0.6090 -0.0151 0.2216 +48331TIP3 H155056 3.915 6.792 20.679 -1.1287 0.1298 0.4548 +48331TIP3 H255057 3.916 6.899 20.786 0.0976 0.3699 0.2201 +48332TIP3 OH255058 4.752 1.507 19.769 -0.8316 -0.0947 -0.4818 +48332TIP3 H155059 4.764 1.539 19.858 -0.3410 -1.0506 -0.1950 +48332TIP3 H255060 4.678 1.446 19.775 0.3808 -1.6249 -0.3200 +48333TIP3 OH255061 1.216 9.121 22.071 -0.2049 -0.0652 0.2147 +48333TIP3 H155062 1.255 9.203 22.038 -1.6826 -0.4110 -2.6926 +48333TIP3 H255063 1.290 9.074 22.110 1.4049 1.1992 -1.1232 +48334TIP3 OH255064 7.153 8.666 3.439 -0.0110 -0.2860 0.3961 +48334TIP3 H155065 7.223 8.726 3.465 -0.2016 0.8012 -1.4178 +48334TIP3 H255066 7.197 8.594 3.396 0.0664 -0.2172 0.3609 +48335TIP3 OH255067 2.738 7.498 2.744 -0.5293 -0.3595 0.2951 +48335TIP3 H155068 2.801 7.425 2.741 0.9231 0.8425 0.6443 +48335TIP3 H255069 2.788 7.572 2.776 -1.7724 1.0249 -0.7987 +48336TIP3 OH255070 7.663 9.588 19.377 0.4966 0.0165 0.3797 +48336TIP3 H155071 7.706 9.509 19.407 0.0853 0.1143 1.2456 +48336TIP3 H255072 7.646 9.639 19.456 0.6832 0.9338 -0.1545 +48337TIP3 OH255073 4.186 9.869 22.050 -0.2447 -0.4844 -0.8260 +48337TIP3 H155074 4.173 9.774 22.051 1.1307 -0.7182 -1.8285 +48337TIP3 H255075 4.238 9.886 22.129 0.7713 -0.8044 -1.4011 +48338TIP3 OH255076 1.234 9.812 18.697 0.5750 0.4702 -0.5664 +48338TIP3 H155077 1.145 9.778 18.707 1.0042 -0.6877 -0.5603 +48338TIP3 H255078 1.235 9.853 18.611 -0.2031 1.2716 -0.2076 +48339TIP3 OH255079 1.357 7.676 19.678 0.0531 -0.8855 0.2002 +48339TIP3 H155080 1.327 7.625 19.602 -1.0586 -0.4143 0.3111 +48339TIP3 H255081 1.394 7.756 19.641 -1.7361 -0.0252 0.1861 +48340TIP3 OH255082 7.460 6.313 22.124 -0.0425 -0.3424 0.0008 +48340TIP3 H155083 7.449 6.220 22.102 -1.9442 -0.8739 2.7204 +48340TIP3 H255084 7.371 6.345 22.138 0.7343 0.8162 2.8796 +48341TIP3 OH255085 6.217 5.213 19.956 -0.3831 0.4364 0.0672 +48341TIP3 H155086 6.242 5.291 19.906 -0.9658 0.3962 -0.2943 +48341TIP3 H255087 6.223 5.141 19.893 0.6615 0.1031 0.5352 +48342TIP3 OH255088 6.874 10.026 18.712 -0.0385 -0.3194 0.7043 +48342TIP3 H155089 6.949 9.977 18.679 0.2641 -0.8636 2.1015 +48342TIP3 H255090 6.835 10.068 18.635 0.6686 -1.4417 -0.2841 +48343TIP3 OH255091 8.021 4.152 21.775 0.1931 -0.3220 -0.0732 +48343TIP3 H155092 8.114 4.172 21.775 0.9705 -3.3804 0.6475 +48343TIP3 H255093 7.996 4.149 21.683 0.5714 1.2543 -0.2531 +48344TIP3 OH255094 8.100 4.913 20.539 0.1914 0.3040 -0.2926 +48344TIP3 H155095 8.179 4.862 20.552 0.5989 0.1905 -2.7557 +48344TIP3 H255096 8.112 4.990 20.596 0.4040 -1.3306 2.0278 +48345TIP3 OH255097 5.918 10.155 19.079 -0.3151 0.1078 -0.3141 +48345TIP3 H155098 5.910 10.064 19.105 -1.3373 0.0886 -0.6609 +48345TIP3 H255099 5.828 10.186 19.069 -0.0225 1.4651 0.8496 +48346TIP3 OH255100 4.680 10.033 20.610 -0.8244 -0.3881 0.3676 +48346TIP3 H155101 4.680 9.937 20.613 0.1326 -0.4079 -0.0710 +48346TIP3 H255102 4.589 10.056 20.590 -0.5739 -1.3147 -2.2370 +48347TIP3 OH255103 4.985 0.365 19.339 -0.0886 -0.9491 0.0347 +48347TIP3 H155104 5.000 0.303 19.410 -0.4320 0.3164 1.2551 +48347TIP3 H255105 5.034 0.329 19.265 1.8285 -1.3472 1.4200 +48348TIP3 OH255106 8.820 10.485 2.042 -0.3163 -0.6783 0.0383 +48348TIP3 H155107 8.789 10.508 1.954 0.2880 0.1891 0.0412 +48348TIP3 H255108 8.915 10.491 2.036 -0.3029 1.9459 1.3731 +48349TIP3 OH255109 5.664 8.702 20.333 -0.1687 -0.0348 0.9626 +48349TIP3 H155110 5.638 8.757 20.259 -1.0871 -0.9582 0.5751 +48349TIP3 H255111 5.619 8.739 20.409 0.2696 0.5262 0.9598 +48350TIP3 OH255112 0.180 11.073 0.085 0.5703 -0.5879 -0.1976 +48350TIP3 H155113 0.155 11.126 0.010 1.6920 0.5812 0.2125 +48350TIP3 H255114 0.199 10.987 0.049 1.7140 0.1232 -1.3683 +48351TIP3 OH255115 5.565 2.457 0.590 -0.6274 -0.6270 0.4425 +48351TIP3 H155116 5.552 2.473 0.683 -0.7010 0.1231 0.3057 +48351TIP3 H255117 5.597 2.367 0.585 -1.6387 -1.0467 1.1179 +48352TIP3 OH255118 5.838 8.626 19.994 -0.0903 -0.4220 -0.4483 +48352TIP3 H155119 5.901 8.554 19.984 -0.6050 -0.7197 -1.7174 +48352TIP3 H255120 5.886 8.704 19.968 0.6493 -0.1724 1.4786 +48353TIP3 OH255121 1.204 9.888 3.181 0.1559 0.2841 -0.1625 +48353TIP3 H155122 1.216 9.811 3.237 -0.5731 1.4019 1.6267 +48353TIP3 H255123 1.235 9.860 3.095 0.2095 -1.8946 0.4980 +48354TIP3 OH255124 1.437 10.479 2.203 -0.2792 -0.3993 0.0393 +48354TIP3 H155125 1.371 10.541 2.171 2.1772 2.0646 -0.6701 +48354TIP3 H255126 1.429 10.484 2.298 0.1078 1.3935 0.0151 +48355TIP3 OH255127 3.159 5.182 21.175 0.3683 -0.2403 -0.0773 +48355TIP3 H155128 3.228 5.173 21.109 -0.2478 -0.2826 -0.7433 +48355TIP3 H255129 3.171 5.107 21.233 1.1626 0.0117 0.0883 +48356TIP3 OH255130 9.873 10.159 2.671 0.0837 -0.4354 -0.2001 +48356TIP3 H155131 9.871 10.086 2.732 1.9494 1.2334 2.0574 +48356TIP3 H255132 9.797 10.213 2.697 1.2510 0.6140 1.2498 +48357TIP3 OH255133 9.617 9.233 22.118 -0.3038 -0.0667 0.2053 +48357TIP3 H155134 9.579 9.228 22.205 0.4300 -0.4911 0.5052 +48357TIP3 H255135 9.703 9.274 22.130 0.1489 -0.8627 -0.1948 +48358TIP3 OH255136 9.714 10.243 2.054 -0.2675 -0.4615 -0.6510 +48358TIP3 H155137 9.634 10.284 2.022 -0.7013 0.4643 1.4910 +48358TIP3 H255138 9.685 10.179 2.119 0.7406 0.6828 0.9877 +48359TIP3 OH255139 4.247 10.372 2.823 0.7468 0.5759 -0.0165 +48359TIP3 H155140 4.163 10.402 2.858 0.5224 0.8125 -0.7312 +48359TIP3 H255141 4.309 10.442 2.846 0.3585 1.3117 -1.1050 +48360TIP3 OH255142 6.439 11.005 20.899 0.3068 -0.3704 -0.0568 +48360TIP3 H155143 6.505 11.043 20.957 0.3714 -2.1746 1.1496 +48360TIP3 H255144 6.361 11.059 20.912 1.1221 0.9319 -0.4258 +48361TIP3 OH255145 4.961 3.079 19.774 -0.3056 0.2595 -0.4338 +48361TIP3 H155146 4.982 3.064 19.681 -0.6115 0.6650 -0.5721 +48361TIP3 H255147 4.895 3.148 19.772 0.2824 0.8498 0.1298 +48362TIP3 OH255148 3.327 11.307 0.001 0.1280 0.2457 0.0655 +48362TIP3 H155149 3.292 11.239 0.059 -1.0897 0.0130 -0.8885 +48362TIP3 H255150 3.399 11.346 0.050 -0.4417 -0.3799 1.4573 +48363TIP3 OH255151 11.185 1.747 20.513 -0.0424 -0.2342 -0.2170 +48363TIP3 H155152 11.233 1.677 20.471 0.4156 -0.2863 0.3763 +48363TIP3 H255153 11.247 1.784 20.576 -0.6479 -0.0439 0.2780 +48364TIP3 OH255154 6.364 11.254 1.195 0.0987 -0.0915 0.2311 +48364TIP3 H155155 6.429 11.187 1.177 -0.5566 -0.0436 -2.7388 +48364TIP3 H255156 6.285 11.204 1.217 -0.2352 -0.3545 -1.4187 +48365TIP3 OH255157 2.833 10.145 1.575 0.4417 0.3349 -0.0150 +48365TIP3 H155158 2.889 10.071 1.599 -1.6619 -1.3588 -0.0446 +48365TIP3 H255159 2.821 10.193 1.657 2.5531 1.2510 -0.1720 +48366TIP3 OH255160 7.177 6.081 21.437 -0.1443 -0.1892 -0.1600 +48366TIP3 H155161 7.252 6.139 21.449 -0.3548 0.0581 -0.0295 +48366TIP3 H255162 7.215 5.993 21.433 0.0164 -0.2496 1.7269 +48367TIP3 OH255163 7.896 4.073 1.329 -0.3154 0.4798 -0.1661 +48367TIP3 H155164 7.807 4.077 1.365 -0.2237 0.6963 0.0397 +48367TIP3 H255165 7.910 3.981 1.310 -0.3501 0.3578 0.3897 +48368TIP3 OH255166 6.103 5.968 4.086 -0.2285 0.0194 -0.1672 +48368TIP3 H155167 6.011 5.970 4.060 -0.0068 1.7118 -0.9755 +48368TIP3 H255168 6.105 6.018 4.168 -0.1834 -1.0198 0.4822 +48369TIP3 OH255169 0.872 9.461 20.507 -0.1886 -0.2668 0.0104 +48369TIP3 H155170 0.890 9.490 20.596 3.3903 0.6409 -0.8645 +48369TIP3 H255171 0.779 9.439 20.507 0.0367 -2.1846 4.4576 +48370TIP3 OH255172 10.834 0.368 1.109 -0.1841 -0.5993 1.0594 +48370TIP3 H155173 10.790 0.443 1.149 1.4449 0.9377 0.0762 +48370TIP3 H255174 10.908 0.405 1.062 0.3615 -2.7802 0.0627 +48371TIP3 OH255175 11.497 9.236 21.440 -0.2080 0.3258 0.4163 +48371TIP3 H155176 11.542 9.315 21.470 -2.7423 1.6599 0.9711 +48371TIP3 H255177 11.454 9.262 21.359 -0.7523 -0.6036 0.3921 +48372TIP3 OH255178 1.243 6.284 0.482 -0.4356 0.0149 -0.7408 +48372TIP3 H155179 1.273 6.249 0.398 0.9573 -1.2773 0.2381 +48372TIP3 H255180 1.296 6.363 0.495 4.1602 -3.0148 1.6681 +48373TIP3 OH255181 4.466 6.799 20.158 0.4133 0.6431 -0.6322 +48373TIP3 H155182 4.422 6.879 20.188 1.3703 0.5378 1.1634 +48373TIP3 H255183 4.534 6.831 20.098 -1.9485 0.8087 -3.4585 +48374TIP3 OH255184 9.785 3.523 1.039 -0.1921 -0.1989 -0.1847 +48374TIP3 H155185 9.726 3.460 1.079 0.3566 -0.3328 0.4312 +48374TIP3 H255186 9.806 3.485 0.954 -2.7732 0.9411 -1.4308 +48375TIP3 OH255187 4.560 7.549 0.812 0.3443 0.2707 -0.3883 +48375TIP3 H155188 4.515 7.551 0.728 0.4778 1.9205 -0.4420 +48375TIP3 H255189 4.648 7.516 0.791 0.9855 2.3775 -1.2462 +48376TIP3 OH255190 9.659 6.618 20.369 0.3953 0.5735 -0.3167 +48376TIP3 H155191 9.679 6.672 20.293 -1.2098 1.6481 -0.0183 +48376TIP3 H255192 9.598 6.670 20.420 0.7463 -0.5037 1.2721 +48377TIP3 OH255193 11.529 0.342 19.906 0.2951 -0.0434 0.1022 +48377TIP3 H155194 11.439 0.347 19.874 0.7055 1.1177 -0.9669 +48377TIP3 H255195 11.565 0.430 19.891 1.6743 -0.5470 0.2866 +48378TIP3 OH255196 10.089 11.410 20.604 0.1228 -0.0288 -0.4145 +48378TIP3 H155197 10.166 11.435 20.655 0.6609 -0.2895 -1.0978 +48378TIP3 H255198 10.087 11.315 20.607 1.3424 -0.1823 -2.5611 +48379TIP3 OH255199 8.709 1.203 21.800 -0.1078 0.2706 0.4111 +48379TIP3 H155200 8.715 1.282 21.747 -0.3293 0.3534 0.5033 +48379TIP3 H255201 8.625 1.213 21.847 -0.1642 -0.0458 0.3782 +48380TIP3 OH255202 0.624 8.449 20.330 -0.4958 -0.0588 0.2703 +48380TIP3 H155203 0.667 8.363 20.329 0.4724 0.3906 1.5300 +48380TIP3 H255204 0.691 8.510 20.299 -0.9637 0.3438 0.0376 +48381TIP3 OH255205 6.187 1.110 22.470 -0.4434 0.1100 0.6213 +48381TIP3 H155206 6.223 1.049 22.406 -0.1132 -0.7618 1.6159 +48381TIP3 H255207 6.259 1.127 22.531 -1.6424 -1.7088 2.6694 +48382TIP3 OH255208 6.798 8.442 2.018 0.2630 -0.1051 0.4615 +48382TIP3 H155209 6.856 8.439 2.095 -0.1465 -0.2921 0.7604 +48382TIP3 H255210 6.776 8.351 2.000 0.4798 -0.0742 0.0256 +48383TIP3 OH255211 5.879 2.728 20.027 0.1054 -0.3661 0.3467 +48383TIP3 H155212 5.914 2.816 20.009 -0.1025 -0.2611 0.4468 +48383TIP3 H255213 5.847 2.698 19.942 0.6011 -0.5381 0.2178 +48384TIP3 OH255214 2.512 9.432 20.574 -0.0325 -0.2376 0.6103 +48384TIP3 H155215 2.418 9.429 20.590 0.1197 -1.2958 1.4220 +48384TIP3 H255216 2.527 9.518 20.534 -1.2212 0.2581 1.1814 +48385TIP3 OH255217 10.296 5.862 1.746 -0.1793 -0.1114 -0.3201 +48385TIP3 H155218 10.371 5.833 1.798 -0.0356 -0.3445 -0.6566 +48385TIP3 H255219 10.321 5.950 1.716 -0.2159 -0.0220 -0.0926 +48386TIP3 OH255220 0.678 3.562 21.167 0.2025 0.5001 -0.4206 +48386TIP3 H155221 0.656 3.598 21.253 -2.4120 -0.8095 -0.4377 +48386TIP3 H255222 0.667 3.635 21.107 1.5509 1.3003 0.2628 +48387TIP3 OH255223 5.336 1.908 1.942 -0.1585 0.2854 0.3872 +48387TIP3 H155224 5.316 1.901 1.849 1.6081 1.4277 -0.1145 +48387TIP3 H255225 5.343 2.002 1.958 -1.9045 0.1887 2.0383 +48388TIP3 OH255226 10.280 10.819 22.244 0.0051 -0.0883 -0.1416 +48388TIP3 H155227 10.356 10.825 22.187 -0.6962 -1.5748 -1.3170 +48388TIP3 H255228 10.211 10.780 22.189 -1.3319 0.3636 1.1332 +48389TIP3 OH255229 10.542 9.277 21.526 -0.3747 -0.0662 -0.5201 +48389TIP3 H155230 10.594 9.327 21.588 -0.6747 -0.1265 -0.2138 +48389TIP3 H255231 10.498 9.342 21.471 -2.0093 0.0895 0.8886 +48390TIP3 OH255232 4.689 6.431 20.518 0.0681 -0.3439 -0.4969 +48390TIP3 H155233 4.602 6.423 20.478 -0.1597 2.6992 -0.8433 +48390TIP3 H255234 4.673 6.429 20.612 -0.2132 -0.8064 -0.5494 +48391TIP3 OH255235 4.967 11.072 2.296 0.3289 0.5162 -0.1658 +48391TIP3 H155236 5.063 11.077 2.295 0.3836 0.0746 -2.1128 +48391TIP3 H255237 4.948 10.995 2.351 1.1008 0.4529 0.0284 +48392TIP3 OH255238 0.961 3.518 22.497 -0.0212 -0.5671 -0.5557 +48392TIP3 H155239 0.961 3.607 22.463 -1.1579 0.3714 1.6895 +48392TIP3 H255240 0.879 3.480 22.465 -1.0623 0.2933 0.9711 +48393TIP3 OH255241 0.354 6.252 1.108 -0.6010 0.5251 0.0295 +48393TIP3 H155242 0.295 6.233 1.181 -1.5409 -0.8098 -1.0279 +48393TIP3 H255243 0.426 6.191 1.119 -0.0993 1.1957 0.5343 +48394TIP3 OH255244 0.847 4.390 0.227 -0.1861 -0.1306 0.0892 +48394TIP3 H155245 0.786 4.385 0.301 0.7767 0.2888 0.9406 +48394TIP3 H255246 0.824 4.471 0.182 -0.8975 -0.4796 -0.1886 +48395TIP3 OH255247 10.989 8.314 21.606 -0.0884 0.7668 -0.5760 +48395TIP3 H155248 10.990 8.326 21.511 0.1784 -0.4760 -0.7543 +48395TIP3 H255249 10.917 8.252 21.621 0.1160 0.6587 -0.0145 +48396TIP3 OH255250 10.006 6.285 20.737 -0.5422 -0.6974 0.1609 +48396TIP3 H155251 10.083 6.250 20.692 -0.9032 -0.7104 -0.4667 +48396TIP3 H255252 10.024 6.272 20.830 -0.0759 -1.3087 -0.0097 +48397TIP3 OH255253 10.622 5.642 1.181 -0.0825 0.2106 0.5029 +48397TIP3 H155254 10.648 5.731 1.202 -0.0928 0.1564 0.7464 +48397TIP3 H255255 10.691 5.609 1.123 -0.1899 0.4478 0.2421 +48398TIP3 OH255256 6.829 8.708 22.462 0.1704 0.3469 -0.2491 +48398TIP3 H155257 6.744 8.739 22.492 0.7200 0.1751 1.5988 +48398TIP3 H255258 6.875 8.787 22.434 -0.4294 0.4806 -0.8997 +48399TIP3 OH255259 1.853 6.923 21.875 -0.1582 -0.0711 -0.1736 +48399TIP3 H155260 1.809 6.839 21.887 0.8069 -0.4918 0.5425 +48399TIP3 H255261 1.835 6.971 21.956 0.5466 -0.1905 0.0628 +48400TIP3 OH255262 8.953 6.581 1.627 -0.2205 0.1773 0.0195 +48400TIP3 H155263 9.023 6.542 1.679 0.9019 0.5221 -1.1693 +48400TIP3 H255264 8.932 6.514 1.562 -2.2121 -0.5944 1.3744 +48401TIP3 OH255265 11.546 11.318 2.572 -0.3194 -0.9588 0.4217 +48401TIP3 H155266 11.565 11.303 2.480 0.2879 1.2367 0.1253 +48401TIP3 H255267 11.454 11.345 2.574 0.3712 1.7341 0.0040 +48402TIP3 OH255268 8.476 9.318 2.947 0.2845 -0.1630 -0.3610 +48402TIP3 H155269 8.408 9.252 2.935 0.1912 -0.7560 2.7014 +48402TIP3 H255270 8.546 9.273 2.993 -0.1369 1.9617 2.6587 +48403TIP3 OH255271 0.661 7.229 21.552 -0.3449 0.2075 0.3926 +48403TIP3 H155272 0.703 7.284 21.618 -0.4152 -0.4922 1.0431 +48403TIP3 H255273 0.594 7.181 21.601 -0.9331 0.2585 -0.3493 +48404TIP3 OH255274 0.274 5.726 19.845 0.4889 0.2948 0.4116 +48404TIP3 H155275 0.316 5.680 19.917 -0.5362 -0.0960 0.7774 +48404TIP3 H255276 0.276 5.665 19.772 2.7425 1.1756 -0.3515 +48405TIP3 OH255277 8.228 4.800 0.757 -0.1930 0.3571 0.2015 +48405TIP3 H155278 8.270 4.879 0.791 1.0217 -0.0539 -0.2577 +48405TIP3 H255279 8.284 4.773 0.684 -0.6323 -0.8652 0.2909 +48406TIP3 OH255280 6.673 3.893 20.028 -0.2950 0.1644 0.2653 +48406TIP3 H155281 6.589 3.857 20.000 -0.0113 0.4223 -0.9963 +48406TIP3 H255282 6.693 3.848 20.110 -1.4416 -0.2258 0.3448 +48407TIP3 OH255283 5.202 9.935 1.048 -0.6529 0.7009 -0.0198 +48407TIP3 H155284 5.276 9.950 1.107 -1.5898 1.6335 0.9791 +48407TIP3 H255285 5.219 9.991 0.973 -0.0350 0.4203 -0.0947 +48408TIP3 OH255286 10.869 3.540 1.849 -0.1809 -0.2527 -0.1020 +48408TIP3 H155287 10.937 3.473 1.854 2.2654 2.1068 0.9491 +48408TIP3 H255288 10.788 3.491 1.832 1.2306 -3.5342 1.5765 +48409TIP3 OH255289 10.037 5.537 20.120 0.1335 -0.0985 0.0746 +48409TIP3 H155290 9.967 5.472 20.115 -1.6737 1.6195 1.2275 +48409TIP3 H255291 10.087 5.525 20.040 -0.8239 -2.0921 -0.2986 +48410TIP3 OH255292 6.276 6.477 21.232 0.0757 -0.1609 0.0591 +48410TIP3 H155293 6.217 6.429 21.173 0.0308 -0.2109 0.1429 +48410TIP3 H255294 6.288 6.562 21.191 -0.3626 -0.0139 0.2348 +48411TIP3 OH255295 2.652 6.312 3.301 0.7677 -0.0768 0.1866 +48411TIP3 H155296 2.636 6.296 3.208 1.9832 -0.7302 0.0549 +48411TIP3 H255297 2.655 6.224 3.340 0.6191 0.1740 0.7780 +48412TIP3 OH255298 6.748 10.732 19.475 0.6286 -0.1076 0.2555 +48412TIP3 H155299 6.832 10.767 19.447 0.4701 -0.0984 -0.2148 +48412TIP3 H255300 6.770 10.655 19.527 0.8921 -0.7597 -0.7919 +48413TIP3 OH255301 3.297 0.099 18.365 -1.0165 0.2570 -0.2754 +48413TIP3 H155302 3.287 0.161 18.438 0.6436 -1.5789 1.6814 +48413TIP3 H255303 3.392 0.092 18.353 -1.2565 0.9423 -3.1037 +48414TIP3 OH255304 6.331 11.071 19.249 0.4327 0.2189 -0.2942 +48414TIP3 H155305 6.359 11.132 19.317 -3.3198 0.8504 0.9178 +48414TIP3 H255306 6.331 10.986 19.292 1.4761 0.0162 -0.6601 +48415TIP3 OH255307 10.969 4.708 19.369 -0.3531 0.2876 0.2721 +48415TIP3 H155308 10.931 4.712 19.457 -0.2430 -0.2115 0.3434 +48415TIP3 H255309 10.913 4.766 19.317 0.0070 1.1400 0.8208 +48416TIP3 OH255310 3.514 5.072 2.186 -0.4311 -0.0404 0.2458 +48416TIP3 H155311 3.446 5.007 2.203 -0.0031 -0.3547 0.7770 +48416TIP3 H255312 3.553 5.089 2.271 0.1531 0.1422 -0.0530 +48417TIP3 OH255313 5.620 0.129 21.801 -0.2320 -0.4479 -0.2528 +48417TIP3 H155314 5.581 0.198 21.854 2.6189 1.4804 -0.3968 +48417TIP3 H255315 5.555 0.059 21.799 -2.0623 1.0339 2.3897 +48418TIP3 OH255316 8.902 0.986 22.136 0.1713 0.3760 0.5473 +48418TIP3 H155317 8.950 0.904 22.149 -0.1765 0.1547 0.4486 +48418TIP3 H255318 8.902 0.999 22.041 0.5280 0.6735 0.5865 +48419TIP3 OH255319 7.931 6.976 1.831 0.0920 -0.0532 -0.2658 +48419TIP3 H155320 7.892 6.934 1.908 -0.8969 0.9231 -0.2024 +48419TIP3 H255321 7.942 6.904 1.768 -1.1456 -0.4976 -0.0055 +48420TIP3 OH255322 8.420 2.636 2.590 0.0912 -0.4837 -0.1328 +48420TIP3 H155323 8.461 2.718 2.619 1.1799 -1.5649 1.5692 +48420TIP3 H255324 8.386 2.597 2.671 -2.4236 -0.6876 -1.2082 +48421TIP3 OH255325 3.334 10.499 20.621 -0.1521 0.3059 0.4360 +48421TIP3 H155326 3.356 10.570 20.561 -1.6554 -0.8817 -1.6754 +48421TIP3 H255327 3.238 10.497 20.621 -0.1488 -1.4327 0.7580 +48422TIP3 OH255328 3.983 10.972 20.636 0.2191 -0.6365 -0.1156 +48422TIP3 H155329 3.944 10.959 20.722 1.2460 -1.8196 0.2085 +48422TIP3 H255330 4.076 10.988 20.654 0.1937 0.5927 -0.9375 +48423TIP3 OH255331 7.473 2.785 20.795 0.2543 0.3183 -0.1553 +48423TIP3 H155332 7.526 2.863 20.778 0.2532 0.3269 -0.1210 +48423TIP3 H255333 7.383 2.814 20.783 0.2239 0.4609 0.3786 +48424TIP3 OH255334 6.839 1.618 0.346 -0.4215 0.4446 -1.0289 +48424TIP3 H155335 6.791 1.544 0.309 2.0380 -0.3881 -2.7850 +48424TIP3 H255336 6.928 1.586 0.358 0.1909 2.4597 0.3884 +48425TIP3 OH255337 0.103 8.024 20.146 -0.4364 0.2610 -0.9774 +48425TIP3 H155338 0.016 8.060 20.126 -1.3799 -0.4504 1.5122 +48425TIP3 H255339 0.095 7.931 20.125 -0.5727 0.0311 0.0532 +48426TIP3 OH255340 4.271 8.351 19.840 0.6876 -0.4031 0.5994 +48426TIP3 H155341 4.179 8.340 19.816 0.7414 -0.7230 0.5401 +48426TIP3 H255342 4.269 8.406 19.918 0.6265 2.9079 -1.5525 +48427TIP3 OH255343 3.902 6.584 20.581 -0.0520 -0.2645 -0.0474 +48427TIP3 H155344 3.935 6.625 20.500 0.8113 0.4202 0.6352 +48427TIP3 H255345 3.979 6.578 20.637 -0.8447 0.2077 1.1153 +48428TIP3 OH255346 9.643 8.567 3.349 -0.3827 0.1989 0.4685 +48428TIP3 H155347 9.624 8.615 3.267 -1.0927 1.1033 1.1364 +48428TIP3 H255348 9.577 8.599 3.410 1.3924 1.0914 2.0043 +48429TIP3 OH255349 9.462 10.846 2.194 0.5636 0.4387 -0.4563 +48429TIP3 H155350 9.531 10.800 2.242 -0.2084 0.8263 1.0954 +48429TIP3 H255351 9.418 10.900 2.260 -1.5667 -0.1753 -1.2617 +48430TIP3 OH255352 8.515 6.790 1.980 0.2693 0.1877 -0.2395 +48430TIP3 H155353 8.603 6.774 2.015 1.2028 1.3410 -1.9293 +48430TIP3 H255354 8.529 6.821 1.891 -1.6931 2.8114 0.2254 +48431TIP3 OH255355 7.635 1.750 2.332 -0.1775 -0.2001 0.1926 +48431TIP3 H155356 7.696 1.814 2.295 0.2575 -0.8328 -0.1981 +48431TIP3 H255357 7.548 1.785 2.310 0.0389 0.6645 0.6850 +48432TIP3 OH255358 7.199 6.027 1.723 0.4102 -0.0969 -0.2165 +48432TIP3 H155359 7.276 6.049 1.776 0.0113 2.3989 -0.5746 +48432TIP3 H255360 7.154 5.959 1.774 2.8175 -1.6875 -0.0206 +48433TIP3 OH255361 4.340 4.695 1.968 -0.1051 0.1155 -0.0649 +48433TIP3 H155362 4.386 4.651 1.896 -1.3544 0.4365 -1.1019 +48433TIP3 H255363 4.392 4.674 2.045 0.7160 -1.1077 -0.8985 +48434TIP3 OH255364 10.806 6.907 18.631 -0.3179 -0.3924 0.1410 +48434TIP3 H155365 10.887 6.864 18.605 1.3461 1.3813 2.0618 +48434TIP3 H255366 10.798 6.982 18.572 0.0740 0.0701 0.6648 +48435TIP3 OH255367 6.090 6.076 19.870 -0.0108 -0.0419 -0.1261 +48435TIP3 H155368 6.129 6.147 19.921 0.1071 -0.5255 0.4764 +48435TIP3 H255369 6.145 6.068 19.793 -0.3659 0.9000 -0.4825 +48436TIP3 OH255370 11.478 2.462 3.738 -0.0671 -0.0950 0.1342 +48436TIP3 H155371 11.499 2.556 3.738 0.4596 -0.1773 -1.4664 +48436TIP3 H255372 11.501 2.433 3.826 2.2178 0.7930 -0.0921 +48437TIP3 OH255373 8.852 7.657 20.691 -0.5407 0.0913 0.5299 +48437TIP3 H155374 8.766 7.638 20.654 -0.0598 0.4854 -0.8530 +48437TIP3 H255375 8.853 7.753 20.700 0.6251 0.3918 -1.8717 +48438TIP3 OH255376 7.505 11.503 19.842 -0.0177 0.2864 0.5346 +48438TIP3 H155377 7.412 11.526 19.845 -0.0789 0.0137 0.7105 +48438TIP3 H255378 7.549 11.571 19.893 -0.2820 -0.4005 1.7168 +48439TIP3 OH255379 5.634 10.322 20.967 -0.2044 -0.0808 0.1774 +48439TIP3 H155380 5.692 10.332 21.043 -0.5768 -0.1425 0.4754 +48439TIP3 H255381 5.691 10.335 20.891 -0.0186 0.9837 0.4784 +48440TIP3 OH255382 0.898 1.782 20.254 0.3079 -0.3973 0.1735 +48440TIP3 H155383 0.907 1.798 20.348 0.1524 0.2367 0.0815 +48440TIP3 H255384 0.852 1.699 20.249 -1.2616 0.4084 0.6756 +48441TIP3 OH255385 11.535 5.015 2.935 -0.1910 -0.2686 -0.1149 +48441TIP3 H155386 11.532 5.085 3.001 0.8592 -0.1852 -0.1336 +48441TIP3 H255387 11.451 5.021 2.890 -0.3619 0.5820 0.2941 +48442TIP3 OH255388 1.649 8.286 18.792 -0.5048 -0.1401 0.0581 +48442TIP3 H155389 1.702 8.325 18.723 0.0866 1.1700 1.2056 +48442TIP3 H255390 1.585 8.231 18.745 -0.0794 0.6380 -1.4985 +48443TIP3 OH255391 8.342 8.684 22.077 -0.0273 1.2179 -0.6533 +48443TIP3 H155392 8.360 8.605 22.026 0.9005 0.7265 0.3930 +48443TIP3 H255393 8.254 8.711 22.049 -0.5928 -0.4877 -0.6406 +48444TIP3 OH255394 7.088 4.769 22.001 0.0409 -0.5465 -0.0336 +48444TIP3 H155395 7.116 4.848 22.049 2.5017 -0.6236 -1.2107 +48444TIP3 H255396 6.994 4.783 21.985 0.1405 1.5407 0.8720 +48445TIP3 OH255397 1.487 8.767 19.229 -0.1220 -0.4996 -0.0961 +48445TIP3 H155398 1.568 8.817 19.229 -0.5793 0.2466 -0.4144 +48445TIP3 H255399 1.455 8.770 19.139 -0.3835 -0.9989 -0.0301 +48446TIP3 OH255400 1.666 10.413 3.193 0.3818 -0.2458 0.4924 +48446TIP3 H155401 1.653 10.321 3.219 -3.4487 -0.7385 -2.3165 +48446TIP3 H255402 1.748 10.413 3.145 1.0713 -1.9007 1.5651 +48447TIP3 OH255403 8.102 10.451 22.242 -0.5908 0.1729 -0.4001 +48447TIP3 H155404 8.106 10.504 22.163 -2.6747 0.9967 -0.0439 +48447TIP3 H255405 8.018 10.406 22.237 0.4177 -1.8735 0.0992 +48448TIP3 OH255406 1.177 3.073 22.448 -0.1840 -0.3006 -0.2789 +48448TIP3 H155407 1.143 3.153 22.488 0.4787 0.0556 -0.4133 +48448TIP3 H255408 1.110 3.007 22.465 -0.6608 0.2428 -0.0215 +48449TIP3 OH255409 0.768 9.633 18.954 -0.2901 -0.6310 -0.3681 +48449TIP3 H155410 0.712 9.555 18.956 -1.4278 0.1221 -1.3742 +48449TIP3 H255411 0.707 9.706 18.946 0.8202 0.2390 -1.2834 +48450TIP3 OH255412 1.725 2.246 19.246 -0.0956 -0.0856 -0.0647 +48450TIP3 H155413 1.700 2.154 19.238 -4.8584 0.9186 0.2066 +48450TIP3 H255414 1.765 2.268 19.162 -0.1575 -2.0680 -0.6481 +48451TIP3 OH255415 0.244 7.176 3.170 -0.4541 -0.3501 -0.0032 +48451TIP3 H155416 0.316 7.219 3.216 -2.5505 2.9020 0.6428 +48451TIP3 H255417 0.259 7.197 3.078 0.2254 -1.0961 -0.0758 +48452TIP3 OH255418 8.553 1.630 20.355 -0.0012 -0.4384 -0.3407 +48452TIP3 H155419 8.535 1.680 20.434 0.3968 -2.0139 0.7967 +48452TIP3 H255420 8.649 1.628 20.349 0.0141 -1.8472 0.1752 +48453TIP3 OH255421 8.517 8.127 22.377 -0.6896 -0.3207 0.4221 +48453TIP3 H155422 8.574 8.097 22.447 -0.5811 0.3508 0.6306 +48453TIP3 H255423 8.575 8.174 22.317 -0.6799 -1.3755 -0.4260 +48454TIP3 OH255424 0.097 11.267 22.392 0.1480 0.2907 0.7414 +48454TIP3 H155425 0.079 11.298 22.304 0.5241 0.0313 0.5689 +48454TIP3 H255426 0.011 11.262 22.435 -0.5520 -2.9452 -0.7060 +48455TIP3 OH255427 3.609 11.365 1.653 0.2138 0.3427 -0.0341 +48455TIP3 H155428 3.554 11.392 1.727 -1.0892 0.3875 -0.9842 +48455TIP3 H255429 3.547 11.354 1.581 1.5053 0.6807 -1.2238 +48456TIP3 OH255430 5.742 1.536 22.047 -0.2033 -0.2092 -0.3028 +48456TIP3 H155431 5.824 1.537 21.998 -0.6469 0.2687 -1.0497 +48456TIP3 H255432 5.708 1.625 22.039 -1.2762 -0.6506 -0.8220 +48457TIP3 OH255433 11.217 0.645 20.487 -0.2509 -0.4831 0.2825 +48457TIP3 H155434 11.188 0.736 20.475 0.9109 0.3091 2.7867 +48457TIP3 H255435 11.139 0.593 20.469 -0.3151 0.7130 -3.8507 +48458TIP3 OH255436 5.397 9.332 3.274 0.0375 0.6222 -0.0365 +48458TIP3 H155437 5.349 9.280 3.209 1.3784 0.0802 -0.6297 +48458TIP3 H255438 5.339 9.406 3.292 -2.5614 -1.6500 1.8409 +48459TIP3 OH255439 10.181 6.169 22.142 -0.0505 0.0993 -0.5467 +48459TIP3 H155440 10.208 6.105 22.208 0.4328 2.6229 1.9022 +48459TIP3 H255441 10.260 6.220 22.125 -1.1034 2.0041 -0.0115 +48460TIP3 OH255442 2.265 7.500 3.356 -0.3738 -0.7905 0.5134 +48460TIP3 H155443 2.273 7.537 3.268 -0.6356 1.6685 1.4483 +48460TIP3 H255444 2.171 7.500 3.373 -0.2646 -0.2860 1.1509 +48461TIP3 OH255445 8.385 2.013 2.119 -0.3832 0.2682 0.3621 +48461TIP3 H155446 8.306 2.065 2.108 -0.6092 0.2728 1.7959 +48461TIP3 H255447 8.396 1.968 2.035 -0.7689 1.7872 -0.5599 +48462TIP3 OH255448 4.891 7.326 20.249 -0.1106 0.0532 -0.4262 +48462TIP3 H155449 4.920 7.237 20.229 -2.1950 -0.3038 -2.3008 +48462TIP3 H255450 4.925 7.380 20.178 0.7600 0.7120 0.4599 +48463TIP3 OH255451 1.024 8.729 2.699 -0.3052 -0.3050 0.0297 +48463TIP3 H155452 1.071 8.700 2.778 -0.7579 -1.7967 -0.2279 +48463TIP3 H255453 1.093 8.762 2.642 -0.1907 4.1352 2.2834 +48464TIP3 OH255454 5.991 1.226 22.271 -0.1629 -0.5592 -0.3892 +48464TIP3 H155455 5.939 1.282 22.328 -0.4883 0.5399 -1.7236 +48464TIP3 H255456 6.061 1.193 22.328 -1.5298 -1.0453 1.1132 +48465TIP3 OH255457 7.936 2.668 22.449 0.3595 0.2926 -0.3212 +48465TIP3 H155458 7.906 2.618 22.373 0.5459 0.1164 -0.2792 +48465TIP3 H255459 7.982 2.743 22.412 -0.7871 0.9871 -0.3989 +48466TIP3 OH255460 10.781 0.333 2.341 -0.2487 -0.8314 0.2518 +48466TIP3 H155461 10.776 0.284 2.423 1.6483 -1.4710 0.0249 +48466TIP3 H255462 10.756 0.423 2.366 -0.2135 -1.1247 1.4177 +48467TIP3 OH255463 3.052 5.705 19.043 -0.8150 -0.1889 0.3973 +48467TIP3 H155464 3.120 5.642 19.019 -0.0608 1.0747 -0.9354 +48467TIP3 H255465 3.048 5.702 19.138 -0.5014 -1.9195 0.3789 +48468TIP3 OH255466 0.428 8.966 0.948 -0.1216 -0.2484 0.7498 +48468TIP3 H155467 0.481 9.040 0.918 -2.3771 0.5548 -1.6518 +48468TIP3 H255468 0.370 9.003 1.014 0.2378 -0.4117 1.1609 +48469TIP3 OH255469 10.926 3.132 20.364 0.2637 -0.2253 -0.1024 +48469TIP3 H155470 10.923 3.037 20.350 -1.1084 0.0482 -2.0195 +48469TIP3 H255471 10.842 3.154 20.404 0.3711 0.2403 -0.1274 +48470TIP3 OH255472 5.736 8.921 1.804 0.2296 0.3861 -0.1407 +48470TIP3 H155473 5.728 8.885 1.892 2.1072 -1.4017 -0.6220 +48470TIP3 H255474 5.829 8.914 1.784 -0.1111 1.0327 -2.1774 +48471TIP3 OH255475 10.497 3.326 1.160 1.0522 -0.2118 0.5607 +48471TIP3 H155476 10.475 3.248 1.211 -1.1982 -0.0036 0.0089 +48471TIP3 H255477 10.569 3.298 1.104 0.4520 -1.8392 0.5323 +48472TIP3 OH255478 3.576 5.601 20.010 0.3295 -0.2702 0.7240 +48472TIP3 H155479 3.624 5.521 20.031 -0.2449 -0.9732 -0.5326 +48472TIP3 H255480 3.536 5.583 19.924 -0.7305 0.9391 0.9404 +48473TIP3 OH255481 5.088 6.962 0.280 0.1552 0.3788 -0.0712 +48473TIP3 H155482 5.000 6.946 0.315 0.1901 -0.2185 -0.2543 +48473TIP3 H255483 5.086 6.927 0.191 1.2015 -1.6118 0.6223 +48474TIP3 OH255484 5.009 0.531 22.304 0.2761 0.1034 0.3312 +48474TIP3 H155485 4.951 0.605 22.284 -0.6918 -0.6368 0.3424 +48474TIP3 H255486 4.963 0.454 22.271 0.9229 -0.5844 0.9912 +48475TIP3 OH255487 3.406 7.693 3.718 -0.6280 0.8125 -0.1146 +48475TIP3 H155488 3.350 7.768 3.695 0.1055 1.1103 -0.9739 +48475TIP3 H255489 3.495 7.727 3.710 -0.2901 -0.1289 -0.3676 +48476TIP3 OH255490 11.444 4.657 20.355 -0.2696 -0.1561 0.2047 +48476TIP3 H155491 11.377 4.649 20.287 -1.3207 2.2014 0.8669 +48476TIP3 H255492 11.401 4.630 20.436 -0.1319 0.4459 0.4826 +48477TIP3 OH255493 9.324 9.553 1.135 0.0707 -0.4220 0.2521 +48477TIP3 H155494 9.349 9.590 1.050 2.1749 1.6584 1.6568 +48477TIP3 H255495 9.255 9.611 1.167 1.2361 0.5165 1.1332 +48478TIP3 OH255496 0.830 8.806 2.555 0.7568 -0.4815 -0.3511 +48478TIP3 H155497 0.904 8.789 2.614 0.1842 0.7375 0.7898 +48478TIP3 H255498 0.844 8.895 2.524 -1.6866 0.9807 2.2725 +48479TIP3 OH255499 2.861 0.295 21.449 -0.2599 -0.1278 0.0511 +48479TIP3 H155500 2.787 0.242 21.479 -2.2287 2.2795 -0.2968 +48479TIP3 H255501 2.926 0.288 21.519 -0.8119 -2.1705 0.4269 +48480TIP3 OH255502 9.323 2.043 0.542 -0.7124 -0.1618 0.3776 +48480TIP3 H155503 9.261 2.074 0.476 0.5338 2.3862 0.2921 +48480TIP3 H255504 9.271 2.031 0.621 -1.7921 -0.9014 -0.4142 +48481TIP3 OH255505 8.998 4.857 2.470 0.0191 0.8084 0.1682 +48481TIP3 H155506 9.087 4.873 2.439 -0.6793 3.0401 -0.8737 +48481TIP3 H255507 8.942 4.890 2.400 -1.6643 -0.6190 0.7651 +48482TIP3 OH255508 2.590 2.784 1.772 -0.2070 0.0255 -0.3606 +48482TIP3 H155509 2.665 2.750 1.723 0.4230 -1.6115 1.5845 +48482TIP3 H255510 2.595 2.879 1.762 2.7025 0.0528 0.4371 +48483TIP3 OH255511 9.186 6.293 2.610 0.0048 0.0541 -0.3503 +48483TIP3 H155512 9.146 6.376 2.636 0.1290 -0.1066 0.3802 +48483TIP3 H255513 9.196 6.300 2.515 1.3572 1.4726 -0.1465 +48484TIP3 OH255514 10.178 1.896 19.584 -0.0586 0.3094 0.2225 +48484TIP3 H155515 10.193 1.990 19.589 -0.2258 0.2810 3.1583 +48484TIP3 H255516 10.229 1.860 19.657 -0.0240 -1.8869 -0.8005 +48485TIP3 OH255517 3.829 0.163 21.519 0.3670 -0.2355 -0.2565 +48485TIP3 H155518 3.903 0.130 21.570 -1.7905 -2.5283 1.6139 +48485TIP3 H255519 3.752 0.148 21.574 -1.6030 1.5471 -2.3070 +48486TIP3 OH255520 11.215 2.715 21.527 -0.1571 -0.3604 -0.4404 +48486TIP3 H155521 11.137 2.661 21.539 -0.4554 0.5975 3.2167 +48486TIP3 H255522 11.288 2.655 21.546 -0.2210 -0.4082 -0.3459 +48487TIP3 OH255523 3.891 8.893 18.846 0.0482 0.5780 -0.1805 +48487TIP3 H155524 3.808 8.905 18.892 0.3931 1.3078 0.2756 +48487TIP3 H255525 3.867 8.888 18.754 -0.6908 -1.2557 0.0648 +48488TIP3 OH255526 0.715 6.477 20.636 0.3180 -0.1286 -0.5029 +48488TIP3 H155527 0.704 6.385 20.615 0.2298 0.6270 -4.5226 +48488TIP3 H255528 0.805 6.483 20.670 -0.1907 -1.8168 1.2983 +48489TIP3 OH255529 7.818 2.345 1.939 0.0048 -0.4071 0.0775 +48489TIP3 H155530 7.829 2.297 1.857 3.2841 0.6400 -0.2450 +48489TIP3 H255531 7.828 2.279 2.007 -1.0220 -1.0117 -0.3460 +48490TIP3 OH255532 2.839 0.080 21.008 0.0416 0.7111 -0.3161 +48490TIP3 H155533 2.759 0.051 20.963 0.4630 -1.3012 0.1182 +48490TIP3 H255534 2.909 0.033 20.964 1.1962 3.2461 -1.3897 +48491TIP3 OH255535 10.662 7.112 0.673 -0.2213 -0.6269 0.0707 +48491TIP3 H155536 10.755 7.130 0.659 0.3124 -0.4952 3.0159 +48491TIP3 H255537 10.653 7.106 0.769 -2.9014 -2.5310 -0.1812 +48492TIP3 OH255538 10.125 6.664 20.306 -0.3689 0.1675 0.0439 +48492TIP3 H155539 10.139 6.578 20.345 0.1114 -0.2090 -0.9400 +48492TIP3 H255540 10.133 6.725 20.380 0.4388 -0.5279 0.5461 +48493TIP3 OH255541 1.306 7.132 2.366 -0.7297 0.9097 0.2222 +48493TIP3 H155542 1.331 7.044 2.337 -1.5496 0.3435 1.1466 +48493TIP3 H255543 1.388 7.174 2.389 -0.3807 0.1235 0.4561 +48494TIP3 OH255544 5.350 11.139 18.396 0.6723 -0.1885 -0.2322 +48494TIP3 H155545 5.402 11.161 18.473 1.2958 -0.7275 -0.4891 +48494TIP3 H255546 5.415 11.120 18.327 0.1650 -1.3893 -0.4142 +48495TIP3 OH255547 7.025 11.557 2.064 -0.5252 -0.2162 -0.3527 +48495TIP3 H155548 7.087 11.630 2.067 -0.2690 -0.4506 0.8692 +48495TIP3 H255549 7.078 11.479 2.082 -1.0492 -0.5008 0.0015 +48496TIP3 OH255550 0.202 10.147 19.782 0.2187 0.1909 -0.5168 +48496TIP3 H155551 0.188 10.058 19.814 -0.0011 0.2276 -0.5048 +48496TIP3 H255552 0.267 10.184 19.841 -0.3064 0.3132 -0.0078 +48497TIP3 OH255553 10.720 4.201 21.875 -0.3414 0.2062 -0.5698 +48497TIP3 H155554 10.626 4.190 21.887 -0.3520 0.8600 0.0707 +48497TIP3 H255555 10.731 4.295 21.858 0.2338 0.2380 -0.0807 +48498TIP3 OH255556 0.054 10.133 22.183 -0.0519 0.1746 -0.1113 +48498TIP3 H155557 0.030 10.097 22.097 -1.4337 2.1620 -0.6183 +48498TIP3 H255558 0.150 10.131 22.184 -0.0442 -1.2872 -1.0480 +48499TIP3 OH255559 8.872 6.674 19.898 -0.0992 -0.1858 -0.1189 +48499TIP3 H155560 8.791 6.724 19.911 1.3197 1.7000 2.5642 +48499TIP3 H255561 8.941 6.733 19.929 1.9067 -3.0905 1.4033 +48500TIP3 OH255562 10.058 2.995 1.190 -0.2677 -0.0629 0.1565 +48500TIP3 H155563 10.060 3.035 1.103 -0.3770 0.3652 0.3470 +48500TIP3 H255564 9.997 2.922 1.181 -0.4552 0.1157 -0.0727 +48501TIP3 OH255565 6.031 4.245 21.740 -0.3356 0.2109 -0.0191 +48501TIP3 H155566 5.960 4.203 21.692 -0.1545 -0.5694 0.3871 +48501TIP3 H255567 6.105 4.244 21.678 -0.3056 -0.1545 0.0198 +48502TIP3 OH255568 3.851 7.799 3.784 0.2911 -0.5408 0.2964 +48502TIP3 H155569 3.823 7.751 3.862 1.0989 0.3018 1.1288 +48502TIP3 H255570 3.933 7.757 3.758 1.3325 0.7494 1.4016 +48503TIP3 OH255571 7.024 6.691 0.246 0.1245 -0.5337 0.0438 +48503TIP3 H155572 6.934 6.722 0.236 0.2644 0.4702 1.6665 +48503TIP3 H255573 7.020 6.625 0.314 0.6923 -0.0460 0.5674 +48504TIP3 OH255574 0.299 4.948 3.097 0.5769 -0.1384 -0.4404 +48504TIP3 H155575 0.252 4.982 3.173 -0.0378 1.3569 -1.4410 +48504TIP3 H255576 0.248 4.873 3.068 0.1149 0.0487 -0.1107 +48505TIP3 OH255577 0.097 5.897 21.716 0.2785 -0.1711 0.0134 +48505TIP3 H155578 0.085 5.910 21.810 0.2407 2.1449 -0.2556 +48505TIP3 H255579 0.009 5.889 21.681 0.3019 -1.3597 0.1817 +48506TIP3 OH255580 7.260 9.961 19.403 -0.1553 -0.0791 -0.5530 +48506TIP3 H155581 7.281 9.872 19.376 -0.2859 0.1542 -1.4496 +48506TIP3 H255582 7.299 10.016 19.336 -0.2568 0.5345 -0.1179 +48507TIP3 OH255583 5.681 10.157 22.348 -0.4471 -0.0265 -0.4916 +48507TIP3 H155584 5.655 10.157 22.440 0.5738 -0.2923 -0.1941 +48507TIP3 H255585 5.679 10.250 22.323 1.3069 0.3028 0.4119 +48508TIP3 OH255586 7.680 9.783 0.137 0.4287 -0.2969 -0.0145 +48508TIP3 H155587 7.644 9.770 0.050 -0.6936 1.6151 0.1154 +48508TIP3 H255588 7.604 9.776 0.195 0.0949 3.6340 0.2904 +48509TIP3 OH255589 8.811 9.700 1.008 0.0161 0.6975 -0.1221 +48509TIP3 H155590 8.753 9.750 0.951 -0.1440 0.4423 -0.1853 +48509TIP3 H255591 8.799 9.739 1.095 0.7075 1.4733 -0.3714 +48510TIP3 OH255592 6.726 3.789 21.944 -0.5113 0.1838 -0.2319 +48510TIP3 H155593 6.712 3.712 21.889 1.7246 -0.9327 0.6443 +48510TIP3 H255594 6.659 3.782 22.012 0.8633 -2.1294 0.9738 +48511TIP3 OH255595 1.467 5.548 0.301 0.2067 1.1584 0.0100 +48511TIP3 H155596 1.459 5.484 0.372 -0.8597 1.6463 0.3429 +48511TIP3 H255597 1.501 5.626 0.344 -0.4044 1.4433 -0.0208 +48512TIP3 OH255598 7.048 5.160 0.023 0.4658 0.3843 -0.6489 +48512TIP3 H155599 7.137 5.125 0.020 -0.4040 -2.1811 0.4660 +48512TIP3 H255600 7.046 5.217 0.101 1.1923 0.7190 -0.8714 +48513TIP3 OH255601 0.634 9.934 20.022 -0.1879 -0.4746 0.4414 +48513TIP3 H155602 0.594 9.929 19.936 0.8872 -0.5390 -0.0750 +48513TIP3 H255603 0.604 9.855 20.067 0.9253 -1.5630 -0.6421 +48514TIP3 OH255604 1.565 4.980 18.776 0.8889 -0.3848 0.3464 +48514TIP3 H155605 1.475 5.012 18.771 0.5100 -1.2611 1.2334 +48514TIP3 H255606 1.604 5.029 18.848 1.2544 0.2727 -0.2838 +48515TIP3 OH255607 2.828 7.916 1.341 0.1234 0.0958 0.0121 +48515TIP3 H155608 2.825 7.979 1.413 1.0046 -1.4067 1.4394 +48515TIP3 H255609 2.890 7.954 1.279 1.7604 0.0277 1.5183 +48516TIP3 OH255610 6.177 0.279 20.211 -0.0691 -0.6954 0.2079 +48516TIP3 H155611 6.096 0.329 20.202 0.5118 0.3394 0.4756 +48516TIP3 H255612 6.189 0.269 20.306 0.4718 -0.2133 0.1963 +48517TIP3 OH255613 10.332 1.502 21.926 0.1011 -0.0687 -0.2633 +48517TIP3 H155614 10.361 1.411 21.934 -1.3463 -0.5248 0.0658 +48517TIP3 H255615 10.361 1.529 21.838 2.2852 -0.1633 0.3644 +48518TIP3 OH255616 8.948 0.002 19.297 0.5277 -0.0243 -0.0619 +48518TIP3 H155617 8.912 0.073 19.244 0.5920 0.3077 0.3311 +48518TIP3 H255618 9.038 -0.008 19.266 0.2192 -0.6192 -0.8043 +48519TIP3 OH255619 7.394 5.873 8.766 0.5136 -0.2743 0.4863 +48519TIP3 H155620 7.380 5.825 8.684 2.5706 -0.5879 0.2754 +48519TIP3 H255621 7.330 5.835 8.827 0.5454 -1.6883 -0.3203 +48520TIP3 OH255622 0.543 5.286 2.601 0.1595 -0.3580 -0.3780 +48520TIP3 H155623 0.526 5.242 2.517 -1.0718 1.4885 -1.1563 +48520TIP3 H255624 0.568 5.215 2.660 0.3129 -1.8132 -2.0990 +48521TIP3 OH255625 4.509 5.722 20.577 -0.2235 0.4789 -0.5460 +48521TIP3 H155626 4.586 5.778 20.584 -1.2977 1.9991 -0.2150 +48521TIP3 H255627 4.544 5.633 20.571 1.5157 1.0450 0.4685 +48522TIP3 OH255628 7.815 6.555 2.702 0.0262 0.1184 -0.0719 +48522TIP3 H155629 7.886 6.599 2.655 1.1038 -1.6337 -0.1910 +48522TIP3 H255630 7.747 6.542 2.636 0.2772 0.3611 -0.3818 +48523TIP3 OH255631 3.495 1.567 2.057 -0.0656 -0.3202 -0.0316 +48523TIP3 H155632 3.512 1.544 2.148 0.7885 -0.5892 -0.2458 +48523TIP3 H255633 3.536 1.497 2.006 1.6897 1.0740 -0.6716 +48524TIP3 OH255634 8.389 6.910 19.885 -0.0765 0.2079 -0.0383 +48524TIP3 H155635 8.317 6.847 19.889 -0.9459 1.1618 -0.2038 +48524TIP3 H255636 8.346 6.995 19.889 1.1671 0.7987 1.6373 +48525TIP3 OH255637 5.785 4.764 10.517 0.0994 -0.1879 0.5183 +48525TIP3 H155638 5.702 4.806 10.537 -0.5471 -0.9465 -0.4963 +48525TIP3 H255639 5.842 4.788 10.590 -0.5047 1.6867 0.4175 +48526TIP3 OH255640 4.038 1.645 20.599 -0.0362 0.6703 0.4319 +48526TIP3 H155641 4.059 1.563 20.643 1.2894 1.5477 1.5320 +48526TIP3 H255642 4.121 1.676 20.565 -0.5570 1.4578 -0.1670 +48527TIP3 OH255643 10.936 3.196 22.411 -0.5580 -0.5508 -0.3708 +48527TIP3 H155644 11.015 3.170 22.458 -0.3635 -0.8632 -0.8658 +48527TIP3 H255645 10.956 3.283 22.376 -0.9609 -0.0016 0.7067 +48528TIP3 OH255646 0.187 10.485 20.066 -0.1444 -0.1445 0.2189 +48528TIP3 H155647 0.108 10.472 20.013 -0.1743 0.2701 0.1583 +48528TIP3 H255648 0.173 10.569 20.109 0.2757 -0.0624 0.1968 +48529TIP3 OH255649 8.132 1.611 19.026 -0.0917 -0.0991 -0.1357 +48529TIP3 H155650 8.070 1.584 18.958 -0.2720 -1.3879 0.5147 +48529TIP3 H255651 8.215 1.621 18.980 0.3663 -3.2775 -0.2397 +48530TIP3 OH255652 8.195 4.566 19.943 0.1209 0.2195 0.2503 +48530TIP3 H155653 8.279 4.566 19.896 -0.4464 -0.2110 -0.7981 +48530TIP3 H255654 8.133 4.527 19.881 -1.3512 2.5649 0.1318 +48531TIP3 OH255655 2.562 5.048 2.816 0.0810 0.6893 -0.8749 +48531TIP3 H155656 2.468 5.052 2.830 0.3376 0.8527 1.1319 +48531TIP3 H255657 2.580 4.955 2.800 -0.2968 0.4536 -0.0151 +48532TIP3 OH255658 10.706 8.330 19.660 -0.4183 -0.3362 0.1405 +48532TIP3 H155659 10.748 8.278 19.592 1.9387 1.9455 -0.3174 +48532TIP3 H255660 10.766 8.325 19.735 -2.0916 -1.3536 1.5146 +48533TIP3 OH255661 6.708 4.435 3.180 0.3298 0.1098 0.3406 +48533TIP3 H155662 6.680 4.427 3.088 0.8853 -0.5238 0.2175 +48533TIP3 H255663 6.748 4.350 3.200 -0.6854 -0.1112 1.4903 +48534TIP3 OH255664 3.178 4.856 22.419 0.5299 0.4140 -0.4553 +48534TIP3 H155665 3.186 4.769 22.458 0.5860 -0.0914 -1.5586 +48534TIP3 H255666 3.152 4.913 22.492 -0.8254 -0.7588 0.0357 +48535TIP3 OH255667 0.712 11.225 15.303 0.0434 -0.4506 -0.2416 +48535TIP3 H155668 0.791 11.182 15.336 -0.2522 -1.0576 -0.3278 +48535TIP3 H255669 0.740 11.315 15.284 0.4798 -0.4013 0.6245 +48536TIP3 OH255670 11.422 2.287 19.650 -0.0746 0.0816 0.1678 +48536TIP3 H155671 11.444 2.363 19.597 -1.2201 0.3299 0.0191 +48536TIP3 H255672 11.399 2.219 19.586 -0.1093 -0.0537 0.3242 +48537TIP3 OH255673 6.103 6.823 21.213 -0.0645 -0.0448 -0.4619 +48537TIP3 H155674 6.171 6.871 21.260 -1.1222 -0.4195 1.5514 +48537TIP3 H255675 6.025 6.878 21.221 -0.4196 -0.4193 -1.2698 +48538TIP3 OH255676 2.862 10.456 19.417 0.6100 0.0447 0.7190 +48538TIP3 H155677 2.875 10.431 19.508 -1.2308 -1.4381 0.6397 +48538TIP3 H255678 2.874 10.551 19.416 0.6388 0.0926 2.5210 +48539TIP3 OH255679 3.061 11.392 19.715 -0.8991 0.7435 -0.3232 +48539TIP3 H155680 3.008 11.404 19.794 -2.8236 0.9211 -1.5600 +48539TIP3 H255681 3.139 11.445 19.730 0.1196 -1.3696 2.5467 +48540TIP3 OH255682 7.532 6.982 3.578 -0.1594 -0.2691 -0.2772 +48540TIP3 H155683 7.527 7.050 3.510 0.2784 0.3982 0.3491 +48540TIP3 H255684 7.585 6.913 3.539 -0.4707 -0.1847 -0.8605 +48541TIP3 OH255685 5.984 9.172 19.378 0.6610 -0.3194 0.4400 +48541TIP3 H155686 6.038 9.106 19.335 -1.1747 -0.7808 -1.3144 +48541TIP3 H255687 6.018 9.255 19.344 0.0123 -0.6266 -1.0796 +48542TIP3 OH255688 10.933 5.713 19.113 -0.2111 0.1979 -0.1810 +48542TIP3 H155689 10.948 5.668 19.030 -0.7506 -0.0155 -0.1699 +48542TIP3 H255690 10.893 5.647 19.169 0.7200 0.1594 0.4626 +48543TIP3 OH255691 9.624 6.774 1.909 0.6798 0.0217 -0.4898 +48543TIP3 H155692 9.634 6.809 1.820 1.4673 0.5962 -0.1802 +48543TIP3 H255693 9.707 6.730 1.926 0.0542 -1.2125 -0.5167 +48544TIP3 OH255694 9.026 1.781 20.389 -0.9331 0.4599 -0.1708 +48544TIP3 H155695 9.097 1.759 20.450 -0.4508 0.4621 -0.7231 +48544TIP3 H255696 9.071 1.801 20.307 -1.5808 0.3988 -0.5445 +48545TIP3 OH255697 10.568 7.195 2.088 0.3477 0.7024 0.6877 +48545TIP3 H155698 10.634 7.197 2.018 0.8615 -1.1523 1.0618 +48545TIP3 H255699 10.576 7.280 2.131 1.4577 1.0845 -0.2118 +48546TIP3 OH255700 1.852 7.893 2.666 0.0929 -0.5264 -0.0858 +48546TIP3 H155701 1.897 7.852 2.592 -0.6099 -0.1691 -0.7206 +48546TIP3 H255702 1.887 7.982 2.669 1.7524 -1.1598 1.4053 +48547TIP3 OH255703 8.886 0.112 1.240 -0.2055 0.3858 0.4921 +48547TIP3 H155704 8.808 0.062 1.219 0.4664 -0.0119 -1.2922 +48547TIP3 H255705 8.875 0.194 1.192 0.0704 0.6997 0.9553 +48548TIP3 OH255706 9.613 4.025 1.963 -0.1488 0.1840 -0.1074 +48548TIP3 H155707 9.577 3.957 2.020 1.7992 -0.7223 0.1276 +48548TIP3 H255708 9.590 4.107 2.005 -0.2537 -0.4276 1.0621 +48549TIP3 OH255709 10.140 2.253 1.267 -0.1378 0.3387 -0.6940 +48549TIP3 H155710 10.142 2.334 1.216 0.1811 0.1057 -1.0573 +48549TIP3 H255711 10.210 2.199 1.230 -0.0212 0.0924 -0.1255 +48550TIP3 OH255712 7.269 5.017 19.741 0.3857 0.4832 -0.1896 +48550TIP3 H155713 7.357 5.050 19.758 0.1461 0.6509 0.8433 +48550TIP3 H255714 7.276 4.922 19.749 0.4017 0.5222 0.2940 +48551TIP3 OH255715 7.180 9.431 22.008 0.0075 0.5589 0.6274 +48551TIP3 H155716 7.166 9.338 22.028 -1.0019 0.5864 0.1438 +48551TIP3 H255717 7.104 9.455 21.955 1.1499 1.1964 -0.7918 +48552TIP3 OH255718 0.605 7.261 2.081 -0.2308 0.5013 0.3325 +48552TIP3 H155719 0.621 7.169 2.062 0.2213 0.5627 0.4010 +48552TIP3 H255720 0.622 7.307 1.999 -0.5172 0.5206 0.2811 +48553TIP3 OH255721 0.057 9.636 20.504 0.1418 -0.0908 0.0706 +48553TIP3 H155722 0.095 9.658 20.589 0.7440 1.8331 -0.6238 +48553TIP3 H255723 0.101 9.696 20.443 0.1773 -1.8358 -1.6990 +48554TIP3 OH255724 9.789 3.693 19.327 -0.6331 0.1343 -0.2279 +48554TIP3 H155725 9.843 3.709 19.250 -0.5936 0.2538 -0.1752 +48554TIP3 H255726 9.829 3.747 19.396 -0.1355 -0.6373 0.1064 +48555TIP3 OH255727 0.711 2.037 18.566 0.2891 0.6058 0.1392 +48555TIP3 H155728 0.617 2.015 18.561 0.6965 -1.2932 -0.0481 +48555TIP3 H255729 0.714 2.132 18.559 -1.5285 0.6002 -1.4552 +48556TIP3 OH255730 10.251 10.185 22.047 0.1059 0.0312 0.1801 +48556TIP3 H155731 10.294 10.106 22.015 0.0864 0.0456 0.1173 +48556TIP3 H255732 10.210 10.223 21.970 -0.1177 -0.0424 0.2629 +48557TIP3 OH255733 8.245 2.123 1.348 0.1244 0.5744 0.1290 +48557TIP3 H155734 8.273 2.173 1.424 -0.6692 0.5713 0.4300 +48557TIP3 H255735 8.235 2.188 1.279 0.0182 0.6989 0.2613 +48558TIP3 OH255736 9.127 7.258 20.574 0.5225 0.6260 -0.5546 +48558TIP3 H155737 9.210 7.286 20.614 0.5319 0.5354 -0.5102 +48558TIP3 H255738 9.080 7.339 20.558 0.8621 0.7203 -1.1169 +48559TIP3 OH255739 11.474 8.147 2.627 -0.1196 0.3943 -0.1828 +48559TIP3 H155740 11.476 8.243 2.619 0.4422 0.4153 0.1845 +48559TIP3 H255741 11.433 8.131 2.712 2.4544 0.3942 1.1352 +48560TIP3 OH255742 11.045 8.380 19.651 -0.1508 0.0164 0.4339 +48560TIP3 H155743 11.041 8.298 19.602 -0.6448 0.8742 -1.0002 +48560TIP3 H255744 11.134 8.382 19.686 0.8074 0.1362 -1.8212 +48561TIP3 OH255745 11.188 1.397 1.133 0.1464 0.5343 -0.2670 +48561TIP3 H155746 11.228 1.318 1.096 -1.1904 -0.2410 -0.1277 +48561TIP3 H255747 11.094 1.377 1.134 -0.2637 2.3132 -0.6479 +48562TIP3 OH255748 7.456 7.341 2.836 -0.0101 0.0264 -0.1256 +48562TIP3 H155749 7.478 7.334 2.743 -0.7664 -0.3848 -0.2805 +48562TIP3 H255750 7.434 7.433 2.849 -0.7373 -0.0775 -0.5559 +48563TIP3 OH255751 7.071 10.525 0.247 -0.0531 0.5675 -0.3337 +48563TIP3 H155752 7.065 10.443 0.197 -0.3812 2.2141 -3.2428 +48563TIP3 H255753 6.986 10.535 0.288 0.5067 -1.2683 1.4025 +48564TIP3 OH255754 5.217 1.644 1.130 0.5331 -0.4084 -0.1141 +48564TIP3 H155755 5.235 1.609 1.217 1.2628 -1.1202 -0.5426 +48564TIP3 H255756 5.171 1.572 1.085 2.0110 -0.8366 -0.9886 +48565TIP3 OH255757 3.323 0.652 0.225 -0.6453 0.1477 -0.0540 +48565TIP3 H155758 3.288 0.570 0.258 1.1394 -0.0416 1.5887 +48565TIP3 H255759 3.338 0.705 0.304 4.1918 -0.4818 -0.2383 +48566TIP3 OH255760 10.281 5.556 2.733 0.3703 -0.2735 0.0125 +48566TIP3 H155761 10.303 5.491 2.666 0.6208 -0.2157 0.0384 +48566TIP3 H255762 10.312 5.517 2.815 -0.9601 -0.8628 0.2686 +48567TIP3 OH255763 6.839 3.905 21.319 -0.4406 -0.6992 -0.2300 +48567TIP3 H155764 6.745 3.912 21.303 -0.3829 -0.8930 -0.6721 +48567TIP3 H255765 6.863 3.818 21.286 -0.1380 -0.7232 0.0429 +48568TIP3 OH255766 10.824 9.090 21.523 -0.2811 -0.0884 -0.4110 +48568TIP3 H155767 10.852 9.090 21.432 -1.2413 -0.7122 -0.7200 +48568TIP3 H255768 10.762 9.163 21.530 -2.8975 -2.1177 -1.1589 +48569TIP3 OH255769 1.504 1.294 0.107 0.0059 0.2238 -0.5422 +48569TIP3 H155770 1.511 1.390 0.108 -0.6762 0.2858 -0.9156 +48569TIP3 H255771 1.411 1.277 0.095 -0.1183 -0.5011 1.0963 +48570TIP3 OH255772 10.764 0.289 20.723 0.4406 0.3763 0.5910 +48570TIP3 H155773 10.704 0.249 20.660 -1.1538 1.7037 1.1781 +48570TIP3 H255774 10.751 0.238 20.803 -0.1936 0.8573 0.8085 +48571TIP3 OH255775 5.728 3.857 0.178 -0.0213 0.3511 -1.2746 +48571TIP3 H155776 5.666 3.901 0.236 0.2180 0.1800 -0.8843 +48571TIP3 H255777 5.689 3.863 0.091 -1.1561 -0.7605 -0.8730 +48572TIP3 OH255778 1.012 6.453 18.429 -0.3695 0.4937 -0.0183 +48572TIP3 H155779 1.078 6.390 18.456 -0.7968 -0.3439 -0.8865 +48572TIP3 H255780 0.950 6.403 18.376 0.1812 1.9249 -2.1785 +48573TIP3 OH255781 7.740 3.741 2.339 0.3517 -0.7610 -0.0989 +48573TIP3 H155782 7.773 3.712 2.254 1.2048 0.4706 -0.2092 +48573TIP3 H255783 7.818 3.740 2.396 0.6261 1.9316 -0.2922 +48574TIP3 OH255784 5.335 5.679 4.133 -0.2939 -0.6587 0.0769 +48574TIP3 H155785 5.335 5.720 4.047 -1.1046 2.7367 1.5288 +48574TIP3 H255786 5.244 5.654 4.148 -0.8666 1.6970 1.0714 +48575TIP3 OH255787 4.482 0.852 19.880 0.3767 0.7272 0.0433 +48575TIP3 H155788 4.464 0.934 19.833 0.5213 2.5514 2.9457 +48575TIP3 H255789 4.556 0.872 19.937 -1.0167 -0.6571 2.5265 +48576TIP3 OH255790 1.583 2.500 2.187 0.3003 0.4210 0.0560 +48576TIP3 H155791 1.649 2.500 2.256 0.0404 -1.5313 0.3612 +48576TIP3 H255792 1.600 2.421 2.137 -0.6121 0.8976 -1.0543 +48577TIP3 OH255793 1.348 0.354 20.377 -0.1852 1.2041 -0.0114 +48577TIP3 H155794 1.436 0.390 20.390 0.4165 0.0562 -0.6860 +48577TIP3 H255795 1.319 0.329 20.465 1.4422 -1.1771 -0.0608 +48578TIP3 OH255796 0.149 0.442 19.218 0.0757 0.1489 -0.2920 +48578TIP3 H155797 0.123 0.376 19.154 0.0080 0.2602 -0.3793 +48578TIP3 H255798 0.239 0.465 19.194 0.0737 0.1413 -0.3065 +48579TIP3 OH255799 7.954 9.436 1.112 -0.0869 0.3137 0.0128 +48579TIP3 H155800 8.023 9.438 1.178 0.1332 0.9147 -0.2260 +48579TIP3 H255801 7.921 9.346 1.113 0.4158 0.1342 0.4210 +48580TIP3 OH255802 3.979 3.818 19.535 -0.2167 -0.1902 0.3662 +48580TIP3 H155803 3.966 3.769 19.454 -1.2005 -1.9472 1.5491 +48580TIP3 H255804 4.061 3.866 19.520 -0.3688 -0.4637 -1.6452 +48581TIP3 OH255805 9.460 4.342 0.821 -0.0857 -0.4357 -0.4568 +48581TIP3 H155806 9.539 4.301 0.856 -0.0671 -0.3215 -0.3640 +48581TIP3 H255807 9.398 4.270 0.811 -0.3006 -0.3736 0.3937 +48582TIP3 OH255808 6.834 0.515 2.279 -0.3098 -0.2889 -0.1435 +48582TIP3 H155809 6.868 0.427 2.263 -0.5754 -0.3815 -0.2042 +48582TIP3 H255810 6.799 0.512 2.368 -0.8368 -0.4115 -0.3513 +48583TIP3 OH255811 9.079 5.633 3.435 0.2223 0.2702 -0.3377 +48583TIP3 H155812 9.006 5.659 3.490 0.8533 -0.5294 0.9113 +48583TIP3 H255813 9.040 5.573 3.370 -0.6467 1.7751 -1.2612 +48584TIP3 OH255814 4.505 8.385 20.547 -0.0479 0.0216 -0.1270 +48584TIP3 H155815 4.548 8.469 20.532 -0.3702 0.2333 0.1161 +48584TIP3 H255816 4.467 8.393 20.634 -2.6765 0.7799 -1.2445 +48585TIP3 OH255817 9.945 3.103 3.451 -0.0532 -0.1521 -0.0585 +48585TIP3 H155818 9.908 3.180 3.494 -1.1349 -0.2590 -0.7638 +48585TIP3 H255819 10.005 3.066 3.516 -1.4630 -0.1647 1.2873 +48586TIP3 OH255820 5.660 6.360 19.719 -0.3134 0.7058 -0.4906 +48586TIP3 H155821 5.726 6.320 19.775 -0.1145 0.0166 -1.1991 +48586TIP3 H255822 5.579 6.354 19.769 -0.1119 0.2247 -0.2181 +48587TIP3 OH255823 8.954 4.459 20.596 0.4561 -0.7382 0.3894 +48587TIP3 H155824 8.956 4.515 20.674 -0.6625 -1.3331 0.8752 +48587TIP3 H255825 8.879 4.490 20.545 -0.1754 -1.7488 0.6631 +48588TIP3 OH255826 10.484 6.675 1.458 0.0936 -0.0310 1.0613 +48588TIP3 H155827 10.505 6.766 1.433 -1.1456 0.0602 0.2441 +48588TIP3 H255828 10.519 6.623 1.386 -2.4705 0.1398 -0.4329 +48589TIP3 OH255829 1.597 7.412 20.188 -0.9917 0.3421 0.7833 +48589TIP3 H155830 1.561 7.326 20.210 -2.3820 0.5176 -0.6530 +48589TIP3 H255831 1.523 7.461 20.153 0.0400 1.7413 0.4679 +48590TIP3 OH255832 5.443 2.296 21.025 -0.5220 0.1962 -0.4826 +48590TIP3 H155833 5.501 2.367 21.051 -0.0575 -0.7965 1.3952 +48590TIP3 H255834 5.413 2.320 20.937 2.3764 0.9758 -1.3831 +48591TIP3 OH255835 9.617 0.559 19.768 0.1817 0.6433 0.0110 +48591TIP3 H155836 9.556 0.486 19.760 0.0770 0.6612 0.6539 +48591TIP3 H255837 9.697 0.520 19.802 0.1532 0.8176 0.2757 +48592TIP3 OH255838 10.197 2.035 19.961 0.2769 0.1089 0.3013 +48592TIP3 H155839 10.208 2.129 19.948 1.2051 -0.1597 -0.9363 +48592TIP3 H255840 10.109 2.017 19.927 1.4349 -0.0342 -2.9229 +48593TIP3 OH255841 6.152 10.606 19.299 0.2982 -0.0690 -0.1703 +48593TIP3 H155842 6.096 10.564 19.233 -0.4860 2.2696 -1.1004 +48593TIP3 H255843 6.121 10.571 19.382 -1.2497 -0.3238 -0.8074 +48594TIP3 OH255844 10.039 2.750 21.194 0.2405 0.1972 0.7601 +48594TIP3 H155845 10.077 2.733 21.108 0.0125 0.2154 0.6549 +48594TIP3 H255846 9.965 2.690 21.201 0.8862 -0.5457 1.3759 +48595TIP3 OH255847 9.497 9.024 2.259 -0.2065 -0.4043 -0.0074 +48595TIP3 H155848 9.414 9.047 2.301 -0.8287 0.1411 -1.4659 +48595TIP3 H255849 9.514 8.934 2.288 -3.0555 -1.8214 -2.1889 +48596TIP3 OH255850 3.776 10.715 19.431 -0.4437 0.0835 -0.3715 +48596TIP3 H155851 3.858 10.750 19.397 1.2971 -2.4837 0.8649 +48596TIP3 H255852 3.720 10.704 19.355 -0.0477 2.7486 -1.1266 +48597TIP3 OH255853 0.676 7.625 1.766 0.3021 0.4315 0.2038 +48597TIP3 H155854 0.766 7.592 1.759 0.0931 -0.2447 0.6612 +48597TIP3 H255855 0.674 7.674 1.848 -0.0704 -0.5795 0.7991 +48598TIP3 OH255856 11.095 10.582 22.337 0.4892 0.7280 -0.1689 +48598TIP3 H155857 11.134 10.546 22.417 0.0174 0.8544 0.1285 +48598TIP3 H255858 11.108 10.515 22.271 -1.2957 -0.4795 0.6245 +48599TIP3 OH255859 5.695 0.569 1.232 -0.8101 0.1188 -0.5313 +48599TIP3 H155860 5.668 0.533 1.317 1.6466 -0.2060 0.1828 +48599TIP3 H255861 5.719 0.493 1.180 -0.2859 0.4394 -0.7676 +48600TIP3 OH255862 8.728 4.785 21.010 -0.1673 0.0561 -0.8801 +48600TIP3 H155863 8.707 4.755 21.099 -0.4387 -0.3435 -1.0728 +48600TIP3 H255864 8.699 4.876 21.008 0.8140 0.4032 -0.2282 +48601TIP3 OH255865 4.799 4.573 20.480 -0.1297 0.6765 -0.3691 +48601TIP3 H155866 4.743 4.504 20.516 1.1662 -0.3600 -0.2858 +48601TIP3 H255867 4.777 4.651 20.531 -1.1205 0.1661 0.0029 +48602TIP3 OH255868 8.983 11.206 0.072 0.4541 0.0978 0.7316 +48602TIP3 H155869 9.046 11.276 0.089 -0.0951 0.6893 0.3979 +48602TIP3 H255870 9.024 11.153 0.004 1.2553 -0.4204 1.5981 +48603TIP3 OH255871 10.520 11.250 0.042 0.4054 0.2345 -0.3297 +48603TIP3 H155872 10.550 11.265 -0.047 0.6015 -0.7117 -0.4349 +48603TIP3 H255873 10.514 11.154 0.050 -0.0217 0.3173 0.5295 +48604TIP3 OH255874 1.539 0.315 2.047 -0.3390 -0.9384 0.4238 +48604TIP3 H155875 1.591 0.372 1.989 1.6736 -1.5450 1.5506 +48604TIP3 H255876 1.524 0.368 2.125 -1.3369 -0.8163 0.1578 +48605TIP3 OH255877 1.444 4.261 18.997 0.0229 0.3216 -0.2712 +48605TIP3 H155878 1.372 4.325 18.998 0.5942 0.9862 1.3729 +48605TIP3 H255879 1.413 4.192 18.938 -1.1861 1.4449 -1.0326 +48606TIP3 OH255880 10.088 0.574 0.353 -0.1295 -0.0426 -0.1011 +48606TIP3 H155881 10.147 0.628 0.301 -0.4017 -0.0184 -0.3861 +48606TIP3 H255882 10.072 0.497 0.299 1.0940 -0.9247 0.7247 +48607TIP3 OH255883 8.203 2.718 22.090 -0.2598 0.3789 0.5689 +48607TIP3 H155884 8.214 2.665 22.169 -0.3641 -1.0599 -0.3282 +48607TIP3 H255885 8.290 2.753 22.071 0.0014 -0.1846 0.7152 +48608TIP3 OH255886 5.342 3.672 21.265 -0.6656 -0.0258 0.1460 +48608TIP3 H155887 5.369 3.581 21.276 0.0885 0.1007 -0.5707 +48608TIP3 H255888 5.247 3.671 21.275 -0.6986 -0.9430 -0.2001 +48609TIP3 OH255889 6.452 11.396 1.647 0.1832 -0.5009 -0.3057 +48609TIP3 H155890 6.522 11.332 1.653 0.6480 -0.0969 -1.1763 +48609TIP3 H255891 6.474 11.463 1.711 2.0628 0.9674 -2.3215 +48610TIP3 OH255892 10.543 4.177 0.811 -0.1340 -0.1235 -0.3033 +48610TIP3 H155893 10.594 4.209 0.885 1.2809 -0.7418 -0.9882 +48610TIP3 H255894 10.501 4.098 0.843 2.4529 -1.8147 -0.8161 +48611TIP3 OH255895 3.188 7.104 22.335 -0.0630 0.6504 0.4199 +48611TIP3 H155896 3.262 7.144 22.288 -1.0810 1.0837 -0.8631 +48611TIP3 H255897 3.115 7.109 22.274 -0.8695 -0.9075 1.1907 +48612TIP3 OH255898 0.394 1.454 3.085 -0.2166 -0.2436 0.3899 +48612TIP3 H155899 0.364 1.544 3.097 2.2166 0.6296 0.4296 +48612TIP3 H255900 0.425 1.427 3.172 3.0724 0.5279 -0.4037 +48613TIP3 OH255901 5.872 2.302 1.648 -0.0936 -0.0994 0.1301 +48613TIP3 H155902 5.937 2.231 1.643 1.1176 1.0242 -0.5920 +48613TIP3 H255903 5.853 2.324 1.557 -0.9774 0.0771 0.3401 +48614TIP3 OH255904 8.682 6.302 21.869 -0.1467 -0.1525 -0.2923 +48614TIP3 H155905 8.683 6.370 21.801 1.4377 0.6663 0.4785 +48614TIP3 H255906 8.703 6.221 21.823 -1.1997 0.0153 -1.0917 +48615TIP3 OH255907 4.353 6.848 2.512 0.5082 -0.4867 -0.0404 +48615TIP3 H155908 4.318 6.879 2.429 -0.0031 -2.4573 -0.6110 +48615TIP3 H255909 4.279 6.856 2.573 1.1597 1.8958 0.5525 +48616TIP3 OH255910 0.209 4.015 0.300 -0.2669 0.1187 -0.1387 +48616TIP3 H155911 0.148 3.982 0.234 -2.0227 0.7489 1.0781 +48616TIP3 H255912 0.224 4.106 0.275 2.4358 -0.7215 -1.9715 +48617TIP3 OH255913 10.849 10.353 22.006 -0.4216 0.2857 -0.8296 +48617TIP3 H155914 10.766 10.383 21.970 -0.9431 -0.2179 -0.0531 +48617TIP3 H255915 10.840 10.258 22.012 0.8376 0.0320 -2.3013 +48618TIP3 OH255916 2.384 6.315 18.419 0.2029 -0.2036 -0.3850 +48618TIP3 H155917 2.322 6.351 18.483 -1.3213 -1.8140 -0.9027 +48618TIP3 H255918 2.430 6.245 18.466 -1.0140 -1.4806 -1.0387 +48619TIP3 OH255919 3.545 7.137 20.673 0.1731 -0.3564 -0.3555 +48619TIP3 H155920 3.561 7.167 20.584 0.5620 -0.6821 -0.3990 +48619TIP3 H255921 3.566 7.212 20.728 -1.2920 0.2697 -0.6024 +48620TIP3 OH255922 0.087 8.120 19.141 -0.3951 -0.5812 0.2425 +48620TIP3 H155923 0.036 8.201 19.151 -0.1553 -0.3245 -0.5445 +48620TIP3 H255924 0.120 8.102 19.229 -1.0622 -0.2349 0.5764 +48621TIP3 OH255925 3.603 9.196 20.857 0.1327 0.1568 -0.2542 +48621TIP3 H155926 3.635 9.266 20.800 0.6880 -0.7489 -1.0967 +48621TIP3 H255927 3.679 9.173 20.911 0.2580 -0.4860 -0.6991 +48622TIP3 OH255928 10.816 0.883 3.346 0.5563 0.1961 -0.6837 +48622TIP3 H155929 10.855 0.957 3.392 1.2711 -0.2585 -0.5442 +48622TIP3 H255930 10.749 0.850 3.405 0.0495 0.8810 -0.8550 +48623TIP3 OH255931 2.315 2.530 21.853 0.1339 -0.0881 0.5410 +48623TIP3 H155932 2.352 2.477 21.924 0.3716 -1.8857 -0.8616 +48623TIP3 H255933 2.221 2.518 21.862 0.2091 -1.7311 -0.4177 +48624TIP3 OH255934 5.537 5.910 20.049 0.0540 -0.1178 -0.2774 +48624TIP3 H155935 5.595 5.847 20.007 0.1665 -2.6080 3.1752 +48624TIP3 H255936 5.449 5.874 20.037 -0.1895 0.5725 -0.6174 +48625TIP3 OH255937 8.985 6.906 20.363 0.3956 0.4942 -0.1984 +48625TIP3 H155938 9.070 6.930 20.325 1.1997 -2.0358 -0.1547 +48625TIP3 H255939 8.940 6.858 20.293 -1.8909 3.3376 -0.8932 +48626TIP3 OH255940 0.233 10.385 21.381 0.3666 -0.2789 0.1978 +48626TIP3 H155941 0.154 10.432 21.407 1.2077 1.2935 0.0324 +48626TIP3 H255942 0.201 10.299 21.352 -1.4841 0.8626 -1.4150 +48627TIP3 OH255943 10.572 8.007 2.835 -0.1522 -0.1586 0.3825 +48627TIP3 H155944 10.501 8.041 2.890 0.2697 -1.7857 2.0460 +48627TIP3 H255945 10.533 7.934 2.787 0.2768 -0.8364 1.0405 +48628TIP3 OH255946 6.856 9.632 21.356 -0.0632 -0.3598 -0.4205 +48628TIP3 H155947 6.774 9.666 21.391 -0.6208 -1.7176 -0.3892 +48628TIP3 H255948 6.906 9.606 21.433 -0.1992 -0.8811 -0.5094 +48629TIP3 OH255949 10.640 4.286 22.385 -0.4466 -0.0389 -0.4106 +48629TIP3 H155950 10.640 4.364 22.441 0.0678 -0.1835 -0.1975 +48629TIP3 H255951 10.639 4.320 22.296 1.1699 0.2654 -0.3496 +48630TIP3 OH255952 9.639 7.211 21.321 0.2460 0.0519 0.3579 +48630TIP3 H155953 9.633 7.184 21.412 -2.1672 -0.8571 -0.0043 +48630TIP3 H255954 9.548 7.218 21.291 0.9535 0.5861 -1.9057 +48631TIP3 OH255955 0.360 4.183 2.604 0.3825 0.8282 0.3684 +48631TIP3 H155956 0.398 4.270 2.610 -1.0702 1.4188 1.3382 +48631TIP3 H255957 0.351 4.153 2.695 -1.4979 0.7517 0.1972 +48632TIP3 OH255958 2.436 10.282 19.818 0.3974 0.5411 0.2345 +48632TIP3 H155959 2.521 10.238 19.814 0.5037 0.6859 0.7940 +48632TIP3 H255960 2.379 10.229 19.762 0.2634 -0.8685 1.6527 +48633TIP3 OH255961 1.001 9.370 1.605 -0.2482 0.0282 -0.3853 +48633TIP3 H155962 0.917 9.386 1.648 -0.9031 -1.0624 -1.2403 +48633TIP3 H255963 1.007 9.438 1.538 -0.9509 -0.5615 -1.0454 +48634TIP3 OH255964 6.445 1.225 2.286 -0.0170 0.7196 0.0243 +48634TIP3 H155965 6.398 1.196 2.208 -0.0570 0.6731 0.0660 +48634TIP3 H255966 6.377 1.249 2.349 -0.0099 -0.4968 0.5278 +48635TIP3 OH255967 5.609 8.152 20.869 0.3095 0.2685 0.3948 +48635TIP3 H155968 5.540 8.203 20.828 -0.2713 -1.3304 -0.7083 +48635TIP3 H255969 5.573 8.064 20.877 2.2107 -0.6184 -0.2144 +48636TIP3 OH255970 5.126 3.811 3.607 -0.3106 0.3393 0.0801 +48636TIP3 H155971 5.175 3.890 3.582 -0.2355 0.0986 -0.5387 +48636TIP3 H255972 5.075 3.789 3.530 0.3268 -0.7242 -0.0584 +48637TIP3 OH255973 4.846 0.836 0.302 -0.2149 -0.5093 -0.3774 +48637TIP3 H155974 4.793 0.766 0.264 0.7616 -2.5862 1.8238 +48637TIP3 H255975 4.785 0.884 0.358 -0.6275 -0.2884 -0.9954 +48638TIP3 OH255976 2.663 11.260 19.846 -0.1141 -0.1373 0.7646 +48638TIP3 H155977 2.739 11.317 19.837 0.4782 -1.1181 -1.2384 +48638TIP3 H255978 2.695 11.184 19.894 -0.1789 0.0055 1.0354 +48639TIP3 OH255979 0.048 5.022 1.891 0.5067 0.3235 0.1110 +48639TIP3 H155980 0.080 4.979 1.970 1.1732 -0.0928 -0.3755 +48639TIP3 H255981 0.114 5.089 1.872 0.2115 0.6023 0.0567 +48640TIP3 OH255982 7.337 10.524 21.343 -0.3890 0.4356 -0.5859 +48640TIP3 H155983 7.285 10.526 21.423 1.9223 -0.0179 1.0249 +48640TIP3 H255984 7.304 10.449 21.294 -2.4376 1.2435 -0.5586 +48641TIP3 OH255985 0.413 1.006 20.276 0.2523 0.1919 0.0894 +48641TIP3 H155986 0.439 0.942 20.210 0.4827 -0.2954 0.6462 +48641TIP3 H255987 0.321 0.988 20.294 0.5943 -0.7265 1.0457 +48642TIP3 OH255988 1.809 1.916 2.614 -0.5774 0.0479 -0.4031 +48642TIP3 H155989 1.715 1.921 2.597 -0.5221 -2.7878 -2.2041 +48642TIP3 H255990 1.847 1.881 2.534 1.7280 -0.9777 1.0072 +48643TIP3 OH255991 0.053 5.574 21.844 0.0709 -0.2836 0.0218 +48643TIP3 H155992 0.008 5.544 21.765 -0.1522 0.3778 -0.1018 +48643TIP3 H255993 -0.009 5.633 21.887 -0.3002 -1.5592 1.3340 +48644TIP3 OH255994 8.807 11.320 19.968 0.5112 0.0069 0.0560 +48644TIP3 H155995 8.880 11.351 19.914 -0.1720 0.4093 -0.6404 +48644TIP3 H255996 8.731 11.321 19.910 -0.0541 -0.4470 0.7662 +48645TIP3 OH255997 1.156 3.167 20.832 0.6892 0.4812 0.0208 +48645TIP3 H155998 1.116 3.246 20.799 -0.5947 -0.7503 -1.5170 +48645TIP3 H255999 1.100 3.096 20.801 1.7217 -1.0484 1.4224 +48646TIP3 OH256000 5.098 10.038 19.677 -0.0262 -0.6462 0.0990 +48646TIP3 H156001 5.039 10.100 19.635 0.0559 -0.4914 0.2108 +48646TIP3 H256002 5.044 9.961 19.693 0.3953 -1.4249 -1.9569 +48647TIP3 OH256003 8.293 2.620 1.063 0.2490 -0.2063 -0.3266 +48647TIP3 H156004 8.225 2.581 1.009 -0.6764 -1.3389 1.5684 +48647TIP3 H256005 8.373 2.614 1.010 -0.4888 -1.8141 -1.3198 +48648TIP3 OH256006 10.761 8.476 1.239 0.4031 0.8245 0.1913 +48648TIP3 H156007 10.750 8.401 1.297 -0.6435 0.5186 -0.3765 +48648TIP3 H256008 10.698 8.541 1.272 -1.7515 -0.1149 -1.7703 +48649TIP3 OH256009 8.482 8.985 3.117 0.3342 0.0833 1.0270 +48649TIP3 H156010 8.430 8.965 3.039 0.6226 1.5882 0.4083 +48649TIP3 H256011 8.459 8.916 3.180 -3.0747 1.1149 1.1098 +48650TIP3 OH256012 6.390 2.681 19.652 -0.6558 0.0087 -0.4343 +48650TIP3 H156013 6.476 2.722 19.661 -0.7159 0.2262 -0.8343 +48650TIP3 H256014 6.390 2.609 19.716 -0.3672 0.3254 -0.0804 +48651TIP3 OH256015 9.351 1.511 20.373 -0.5257 0.1081 -0.1571 +48651TIP3 H156016 9.378 1.555 20.293 1.3424 -1.1134 -0.2620 +48651TIP3 H256017 9.428 1.517 20.430 -1.2355 -0.5165 0.8972 +48652TIP3 OH256018 10.503 0.610 2.354 -0.1319 -0.3877 -0.3616 +48652TIP3 H156019 10.462 0.528 2.382 -1.2113 0.2977 0.1338 +48652TIP3 H256020 10.582 0.617 2.407 -0.9738 -0.2286 0.9194 +48653TIP3 OH256021 1.974 3.660 1.735 -0.0480 0.5420 0.0769 +48653TIP3 H156022 2.062 3.632 1.760 -0.1424 -1.2852 -1.4695 +48653TIP3 H256023 1.979 3.675 1.641 -1.6405 -0.6420 -0.2339 +48654TIP3 OH256024 3.404 9.550 20.940 -0.2325 0.4139 -0.2296 +48654TIP3 H156025 3.458 9.550 20.861 0.0711 -0.7216 -0.0424 +48654TIP3 H256026 3.384 9.457 20.956 -3.3885 0.8566 -1.0412 +48655TIP3 OH256027 3.664 7.455 0.199 -0.0650 -0.3627 -0.2967 +48655TIP3 H156028 3.638 7.363 0.199 2.9475 -1.3234 0.0470 +48655TIP3 H256029 3.693 7.473 0.110 0.3181 -0.0591 -0.1171 +48656TIP3 OH256030 10.327 5.826 18.989 -0.6106 -0.0801 0.1486 +48656TIP3 H156031 10.418 5.833 19.016 -0.0419 -2.0182 -1.0309 +48656TIP3 H256032 10.331 5.809 18.895 -2.0922 -1.7038 0.3230 +48657TIP3 OH256033 7.410 11.266 18.765 0.1221 -0.2138 0.2493 +48657TIP3 H156034 7.359 11.346 18.752 0.9843 0.1722 -0.8979 +48657TIP3 H256035 7.434 11.238 18.677 2.3448 -0.0852 0.7530 +48658TIP3 OH256036 0.418 6.962 2.143 0.0283 0.0530 -0.8156 +48658TIP3 H156037 0.374 6.883 2.112 -0.5442 0.4309 -0.9724 +48658TIP3 H256038 0.504 6.959 2.101 0.5758 -1.2289 0.3066 +48659TIP3 OH256039 4.963 10.475 20.963 -0.2888 -0.0855 0.5218 +48659TIP3 H156040 5.018 10.436 20.894 0.0347 0.6745 0.3340 +48659TIP3 H256041 5.023 10.531 21.012 -0.7290 0.1302 0.8198 +48660TIP3 OH256042 6.716 5.074 3.644 0.1985 0.0205 -0.0394 +48660TIP3 H156043 6.751 4.988 3.620 0.8416 0.7054 -1.6488 +48660TIP3 H256044 6.629 5.055 3.679 0.4349 -1.3015 -0.1082 +48661TIP3 OH256045 6.212 9.936 21.965 0.6704 0.5153 0.0395 +48661TIP3 H156046 6.156 10.003 22.004 1.8546 1.9642 -0.6511 +48661TIP3 H256047 6.162 9.905 21.889 0.2352 0.8159 0.1947 +48662TIP3 OH256048 10.464 5.645 1.423 -0.1653 -0.5117 -0.6356 +48662TIP3 H156049 10.495 5.692 1.346 -0.7762 0.1047 -0.5223 +48662TIP3 H256050 10.525 5.573 1.435 0.2758 -0.2544 -1.3429 +48663TIP3 OH256051 9.753 2.596 3.403 -0.1277 0.2110 0.3138 +48663TIP3 H156052 9.769 2.670 3.345 2.2167 -1.1797 -0.9614 +48663TIP3 H256053 9.729 2.524 3.344 -1.3486 -0.3550 1.4395 +48664TIP3 OH256054 2.167 4.003 20.069 -0.0659 0.3667 0.2404 +48664TIP3 H156055 2.088 4.055 20.082 0.4867 1.3125 -0.0748 +48664TIP3 H256056 2.219 4.018 20.148 -0.6712 -1.1613 0.9691 +48665TIP3 OH256057 5.409 0.275 20.859 0.0072 -0.0533 -0.1885 +48665TIP3 H156058 5.407 0.370 20.872 0.6596 -0.0248 -0.2337 +48665TIP3 H256059 5.460 0.242 20.933 -1.0962 -0.4844 0.4021 +48666TIP3 OH256060 0.857 8.900 2.841 0.1078 0.2960 0.1039 +48666TIP3 H156061 0.879 8.856 2.758 -0.1251 3.7394 -1.9759 +48666TIP3 H256062 0.863 8.831 2.907 0.2368 -2.6823 -2.7564 +48667TIP3 OH256063 6.527 4.843 0.722 -0.4123 -0.0082 0.1347 +48667TIP3 H156064 6.525 4.827 0.816 -1.4270 -0.3070 0.0746 +48667TIP3 H256065 6.437 4.866 0.699 -0.1591 0.1684 -0.7475 +48668TIP3 OH256066 8.276 11.071 19.486 0.4090 -0.4283 -0.0306 +48668TIP3 H156067 8.255 11.046 19.576 1.7645 0.8241 0.6674 +48668TIP3 H256068 8.221 11.148 19.469 0.1393 -0.6748 -0.2931 +48669TIP3 OH256069 8.137 3.827 0.872 -0.3770 0.3566 -0.5141 +48669TIP3 H156070 8.158 3.917 0.897 -2.8817 0.7066 0.5965 +48669TIP3 H256071 8.047 3.832 0.841 0.5322 -1.2191 -3.7989 +48670TIP3 OH256072 8.422 4.844 3.896 -0.0242 -0.5321 -0.0909 +48670TIP3 H156073 8.505 4.875 3.860 0.4338 -1.2692 0.3194 +48670TIP3 H256074 8.443 4.760 3.936 -0.5867 0.0973 1.6130 +48671TIP3 OH256075 4.606 4.267 21.037 0.2896 0.2227 0.0268 +48671TIP3 H156076 4.636 4.358 21.046 1.0954 -0.0463 0.1348 +48671TIP3 H256077 4.653 4.220 21.105 0.4680 -0.4230 -0.5383 +48672TIP3 OH256078 0.678 3.341 21.801 0.0128 -0.0914 0.5805 +48672TIP3 H156079 0.701 3.269 21.742 -0.0118 0.0649 0.3817 +48672TIP3 H256080 0.683 3.420 21.747 -1.6177 -0.1091 0.3776 +48673TIP3 OH256081 0.353 7.268 22.089 0.1420 0.0028 -0.4081 +48673TIP3 H156082 0.266 7.309 22.087 0.4294 0.6876 0.5710 +48673TIP3 H256083 0.395 7.305 22.166 1.5938 0.2660 -1.2863 +48674TIP3 OH256084 1.878 8.254 20.402 0.2862 0.4605 -0.2134 +48674TIP3 H156085 1.849 8.166 20.426 -0.2718 1.1371 1.7990 +48674TIP3 H256086 1.889 8.300 20.485 0.2964 2.3890 -1.1969 +48675TIP3 OH256087 9.492 0.417 22.217 0.2317 0.5810 -0.7430 +48675TIP3 H156088 9.520 0.496 22.263 -0.7192 0.3541 0.2595 +48675TIP3 H256089 9.555 0.350 22.244 0.6828 0.8362 -1.1295 +48676TIP3 OH256090 10.179 0.284 1.855 -0.1964 0.1481 -0.3279 +48676TIP3 H156091 10.195 0.236 1.936 0.1225 0.9562 0.0947 +48676TIP3 H256092 10.252 0.345 1.848 -1.5903 1.9695 0.1779 +48677TIP3 OH256093 0.108 1.130 20.938 -0.3094 -0.0786 0.2322 +48677TIP3 H156094 0.111 1.147 20.844 -0.3782 -0.6999 0.1120 +48677TIP3 H256095 0.195 1.153 20.970 -0.7907 1.7732 0.3155 +48678TIP3 OH256096 5.952 0.938 2.040 -0.3260 -0.3487 0.0166 +48678TIP3 H156097 6.025 0.879 2.026 1.4647 2.0987 -1.7326 +48678TIP3 H256098 5.885 0.909 1.979 0.3950 -0.7532 -0.5931 +48679TIP3 OH256099 10.960 5.907 21.175 -0.0107 -0.7165 0.8243 +48679TIP3 H156100 10.986 5.970 21.108 1.1367 1.3834 3.0729 +48679TIP3 H256101 10.876 5.939 21.207 0.7611 -0.0201 2.2460 +48680TIP3 OH256102 8.053 10.647 2.079 0.9098 0.0386 -0.2296 +48680TIP3 H156103 8.130 10.591 2.085 -0.5276 -2.0767 -0.3117 +48680TIP3 H256104 8.011 10.639 2.165 1.1230 1.7623 0.0693 +48681TIP3 OH256105 8.338 10.405 4.013 0.2420 -0.6756 -0.2696 +48681TIP3 H156106 8.358 10.379 3.923 -0.9062 -0.2248 -0.6760 +48681TIP3 H256107 8.424 10.414 4.055 0.8408 0.0960 -1.5958 +48682TIP3 OH256108 5.017 2.898 19.139 0.5073 0.0764 -0.0916 +48682TIP3 H156109 4.967 2.975 19.111 1.7894 1.0688 0.2670 +48682TIP3 H256110 4.994 2.831 19.076 -1.1842 0.5268 -0.0052 +48683TIP3 OH256111 9.025 5.353 0.586 0.3466 0.2973 -0.2160 +48683TIP3 H156112 8.990 5.379 0.502 -0.0089 0.4897 -0.0090 +48683TIP3 H256113 9.049 5.435 0.629 -2.1622 0.4442 1.0513 +48684TIP3 OH256114 0.603 7.404 1.402 -0.0851 -0.3455 0.2130 +48684TIP3 H156115 0.659 7.480 1.414 -1.5212 0.6094 1.1232 +48684TIP3 H256116 0.535 7.433 1.341 -2.4676 0.2004 2.9506 +48685TIP3 OH256117 10.902 3.351 1.266 0.2592 -0.1449 0.2557 +48685TIP3 H156118 10.898 3.446 1.259 1.4014 -0.0867 0.2031 +48685TIP3 H256119 10.833 3.319 1.208 0.3758 0.6310 -0.3204 +48686TIP3 OH256120 11.282 11.601 20.795 0.4292 0.1788 -0.2637 +48686TIP3 H156121 11.300 11.585 20.702 -0.9978 -0.0456 -0.5220 +48686TIP3 H256122 11.301 11.518 20.838 0.4283 0.0777 -0.4599 +48687TIP3 OH256123 2.017 2.572 19.140 0.0607 -0.6268 0.8703 +48687TIP3 H156124 2.041 2.508 19.207 0.7101 -2.0500 -0.6661 +48687TIP3 H256125 2.033 2.528 19.057 0.8978 1.6719 -0.2849 +48688TIP3 OH256126 6.464 0.366 19.362 0.0134 -0.4557 -0.2655 +48688TIP3 H156127 6.391 0.421 19.334 -1.1229 -2.4110 -1.3531 +48688TIP3 H256128 6.448 0.351 19.455 -0.0420 0.4488 -0.1178 +48689TIP3 OH256129 9.648 0.974 20.761 0.6734 0.4664 0.5080 +48689TIP3 H156130 9.741 0.992 20.756 0.8398 -0.7005 -2.7794 +48689TIP3 H256131 9.623 0.946 20.673 -2.4943 -0.7190 1.6018 +48690TIP3 OH256132 9.608 1.705 3.608 0.4038 -0.0732 -0.3038 +48690TIP3 H156133 9.596 1.795 3.639 -0.1127 -0.4524 0.6292 +48690TIP3 H256134 9.679 1.671 3.661 -0.5904 -0.7763 0.6231 +48691TIP3 OH256135 11.427 7.560 1.957 -0.0820 -0.4978 0.0086 +48691TIP3 H156136 11.332 7.553 1.947 0.1473 -2.7513 -1.2899 +48691TIP3 H256137 11.451 7.635 1.903 -0.9820 -0.8777 -0.9594 +48692TIP3 OH256138 4.020 4.075 3.723 -0.0120 0.2313 -0.1910 +48692TIP3 H156139 4.053 4.033 3.644 -0.4609 0.6817 -0.6244 +48692TIP3 H256140 4.034 4.010 3.792 -2.2256 -1.3522 -1.1157 +48693TIP3 OH256141 0.719 9.786 19.750 0.1330 0.4255 0.0910 +48693TIP3 H156142 0.641 9.841 19.756 -0.2153 -0.1721 1.2658 +48693TIP3 H256143 0.690 9.709 19.700 0.2069 0.6027 -0.2260 +48694TIP3 OH256144 0.158 6.882 21.354 0.4158 0.0474 -0.2167 +48694TIP3 H156145 0.074 6.860 21.314 -0.7382 2.2172 0.8618 +48694TIP3 H256146 0.221 6.826 21.309 -1.7074 -2.4376 -0.3471 +48695TIP3 OH256147 2.253 10.838 22.413 0.1939 -0.1792 -0.0988 +48695TIP3 H156148 2.187 10.811 22.349 -2.0953 3.0242 0.6181 +48695TIP3 H256149 2.218 10.809 22.497 1.1596 -0.8683 0.0836 +48696TIP3 OH256150 2.444 3.854 18.862 0.2097 -0.5481 1.2062 +48696TIP3 H156151 2.355 3.835 18.835 -0.1653 1.6604 0.6571 +48696TIP3 H256152 2.476 3.917 18.798 0.6022 2.0565 3.7479 +48697TIP3 OH256153 5.933 6.178 21.768 -0.3992 0.4860 0.0498 +48697TIP3 H156154 5.898 6.174 21.858 1.0708 -0.4035 0.6192 +48697TIP3 H256155 6.008 6.120 21.770 -0.5932 0.1307 -1.9053 +48698TIP3 OH256156 9.912 5.552 1.958 -0.3144 -0.5853 -0.3299 +48698TIP3 H156157 9.843 5.616 1.978 0.3501 0.0445 0.0380 +48698TIP3 H256158 9.973 5.560 2.032 0.4900 -0.6365 -0.9732 +48699TIP3 OH256159 3.756 8.347 21.429 -0.1614 -0.1589 -0.0576 +48699TIP3 H156160 3.769 8.256 21.456 -0.9988 -0.6717 -1.2931 +48699TIP3 H256161 3.703 8.386 21.499 -1.0881 -1.0580 -0.2345 +48700TIP3 OH256162 2.877 3.108 1.223 -0.4842 -0.4548 0.2493 +48700TIP3 H156163 2.856 3.180 1.163 -0.8200 -1.4030 -0.7943 +48700TIP3 H256164 2.972 3.099 1.216 -0.4350 -0.0914 0.4156 +48701TIP3 OH256165 0.860 3.368 1.522 0.4086 0.7007 0.0545 +48701TIP3 H156166 0.951 3.399 1.526 1.0125 -0.8569 -0.6636 +48701TIP3 H256167 0.838 3.370 1.429 -0.0683 0.4723 0.1627 +48702TIP3 OH256168 3.989 6.747 0.774 -0.4673 -0.5940 0.7069 +48702TIP3 H156169 3.936 6.766 0.852 1.1252 1.5315 1.3785 +48702TIP3 H256170 3.976 6.824 0.718 -0.7277 -1.6049 -0.6674 +48703TIP3 OH256171 7.631 6.056 2.160 -0.3099 -0.4948 -0.5950 +48703TIP3 H156172 7.720 6.033 2.186 -0.0820 3.4214 3.1403 +48703TIP3 H256173 7.642 6.121 2.090 -0.1736 0.2233 0.0828 +48704TIP3 OH256174 1.584 10.731 19.533 -0.5290 -0.2930 -0.5846 +48704TIP3 H156175 1.512 10.688 19.579 -0.2232 -0.7549 -0.5293 +48704TIP3 H256176 1.638 10.769 19.603 -0.0077 -1.0849 -0.5446 +48705TIP3 OH256177 1.743 9.019 20.212 -0.2330 0.3991 0.1248 +48705TIP3 H156178 1.817 9.016 20.273 0.9346 -0.8087 -1.2528 +48705TIP3 H256179 1.715 8.928 20.204 -3.9045 1.0513 2.8265 +48706TIP3 OH256180 9.149 11.512 0.606 0.0691 0.2115 0.1835 +48706TIP3 H156181 9.233 11.558 0.608 1.2020 -1.5978 -1.3711 +48706TIP3 H256182 9.139 11.477 0.695 1.2269 0.0636 0.2755 +48707TIP3 OH256183 10.687 8.283 1.409 -0.3157 -0.3104 0.3937 +48707TIP3 H156184 10.749 8.210 1.417 -2.5477 -2.1421 2.3072 +48707TIP3 H256185 10.697 8.332 1.491 -1.4219 -0.6512 0.7369 +48708TIP3 OH256186 11.275 7.137 0.340 -0.2261 -0.2332 0.5540 +48708TIP3 H156187 11.315 7.086 0.410 -0.3487 0.3407 1.0480 +48708TIP3 H256188 11.312 7.225 0.350 -1.6958 0.3514 1.1195 +48709TIP3 OH256189 1.758 7.839 22.528 -0.2488 0.1083 0.1401 +48709TIP3 H156190 1.802 7.904 22.472 0.0386 -0.8946 -0.8169 +48709TIP3 H256191 1.783 7.755 22.491 0.9799 -0.6626 2.5207 +48710TIP3 OH256192 0.988 6.359 1.669 -0.3580 -0.6502 -0.7118 +48710TIP3 H156193 0.918 6.360 1.604 -0.5820 0.7181 -0.4763 +48710TIP3 H256194 1.064 6.395 1.623 -0.3997 -0.0959 -0.3593 +48711TIP3 OH256195 4.882 1.321 1.035 -0.3748 -0.3176 0.3474 +48711TIP3 H156196 4.880 1.411 1.068 -0.0632 -1.3133 3.4977 +48711TIP3 H256197 4.942 1.276 1.095 0.6191 -2.3583 -1.9946 +48712TIP3 OH256198 0.114 2.505 2.650 -0.4122 -0.4573 -0.4038 +48712TIP3 H156199 0.048 2.555 2.603 -1.0674 -1.0370 -0.1251 +48712TIP3 H256200 0.172 2.472 2.582 -0.0709 0.5258 -0.6028 +48713TIP3 OH256201 5.074 1.058 0.013 0.5319 -0.2881 -0.3904 +48713TIP3 H156202 5.131 1.130 -0.014 -0.3258 1.2827 1.7379 +48713TIP3 H256203 5.091 1.046 0.106 0.0044 -2.2852 -0.5022 +48714TIP3 OH256204 2.781 5.872 2.842 0.3835 0.4138 -0.5801 +48714TIP3 H156205 2.867 5.876 2.885 1.3004 -1.7565 -1.9994 +48714TIP3 H256206 2.723 5.923 2.898 2.1586 0.2513 1.5394 +48715TIP3 OH256207 10.533 8.590 3.323 0.6736 -0.4435 0.3278 +48715TIP3 H156208 10.514 8.627 3.409 -0.9904 0.4344 -0.3640 +48715TIP3 H256209 10.558 8.665 3.269 -0.0427 -0.7079 -0.4001 +48716TIP3 OH256210 1.450 10.655 3.744 -0.3881 0.0833 0.1554 +48716TIP3 H156211 1.401 10.600 3.806 -0.1417 0.2759 0.5266 +48716TIP3 H256212 1.420 10.744 3.761 -0.9721 0.0497 -0.6221 +48717TIP3 OH256213 6.121 8.907 20.964 -0.0575 -0.3954 0.1623 +48717TIP3 H156214 6.080 8.821 20.969 -0.2062 -0.2987 0.5907 +48717TIP3 H256215 6.075 8.951 20.892 -1.2433 -0.0025 1.1437 +48718TIP3 OH256216 4.765 10.616 3.222 -0.2243 -0.5177 0.2349 +48718TIP3 H156217 4.689 10.662 3.186 -0.1350 1.3969 2.2880 +48718TIP3 H256218 4.810 10.681 3.275 0.2456 -2.7876 2.8831 +48719TIP3 OH256219 8.145 6.731 21.073 0.1720 0.3090 -0.5779 +48719TIP3 H156220 8.240 6.717 21.073 0.2787 0.6046 1.8867 +48719TIP3 H256221 8.129 6.788 21.148 -1.9229 0.7824 -1.2967 +48720TIP3 OH256222 10.454 7.181 18.581 -0.1637 -0.0329 0.1134 +48720TIP3 H156223 10.363 7.205 18.600 -0.2296 1.5056 -1.8239 +48720TIP3 H256224 10.467 7.099 18.628 -2.9715 -0.9896 -0.5759 +48721TIP3 OH256225 10.125 6.381 2.138 -0.0766 0.4256 -0.2030 +48721TIP3 H156226 10.040 6.373 2.095 -1.2587 0.5730 1.9836 +48721TIP3 H256227 10.179 6.314 2.097 -1.9222 -1.1963 -0.1210 +48722TIP3 OH256228 5.984 7.146 3.117 -0.0027 -0.0973 -0.2683 +48722TIP3 H156229 5.986 7.233 3.156 -0.6563 -0.8645 1.6457 +48722TIP3 H256230 5.899 7.141 3.073 0.1450 0.3189 -0.5964 +48723TIP3 OH256231 11.420 5.199 0.971 -0.0134 -0.0175 -0.1451 +48723TIP3 H156232 11.397 5.207 1.063 0.1143 -1.9251 0.0995 +48723TIP3 H256233 11.496 5.257 0.959 -0.1634 0.4022 0.8930 +48724TIP3 OH256234 3.737 10.472 2.314 -0.1653 -0.0073 -0.1884 +48724TIP3 H156235 3.712 10.424 2.235 0.7252 -0.6444 -0.0934 +48724TIP3 H256236 3.795 10.542 2.284 1.9666 -1.5627 0.0741 +48725TIP3 OH256237 8.053 9.871 1.813 0.5574 -0.5529 0.4143 +48725TIP3 H156238 8.108 9.805 1.855 -0.2160 -0.1151 2.1860 +48725TIP3 H256239 7.964 9.837 1.821 0.4264 -0.7979 -1.5649 +48726TIP3 OH256240 0.303 8.666 21.577 0.1856 0.4703 0.0556 +48726TIP3 H156241 0.310 8.615 21.657 -1.1173 -1.4369 -0.9664 +48726TIP3 H256242 0.219 8.711 21.584 -0.8613 -1.1981 -0.9706 +48727TIP3 OH256243 4.351 2.994 2.561 -0.3154 0.3347 0.0331 +48727TIP3 H156244 4.288 2.942 2.611 -0.2788 0.1241 -0.1373 +48727TIP3 H256245 4.363 2.945 2.480 0.0288 0.4042 0.0421 +48728TIP3 OH256246 4.436 7.785 0.840 -0.0977 0.1396 0.0073 +48728TIP3 H156247 4.483 7.702 0.846 -0.3984 -0.1129 -0.9871 +48728TIP3 H256248 4.355 7.770 0.890 0.2527 0.1292 0.5742 +48729TIP3 OH256249 7.972 6.130 3.105 -0.2374 -0.5641 -0.0404 +48729TIP3 H156250 7.911 6.178 3.162 -0.4628 0.7025 -1.3046 +48729TIP3 H256251 7.915 6.074 3.051 -0.2140 -0.1439 -0.5098 +48730TIP3 OH256252 9.106 3.033 22.418 0.8240 0.4230 -0.0818 +48730TIP3 H156253 9.084 3.071 22.503 1.2371 1.2847 -0.3406 +48730TIP3 H256254 9.200 3.048 22.409 1.1877 -1.5142 0.1965 +48731TIP3 OH256255 6.893 1.652 2.717 0.2193 -0.4942 -0.3140 +48731TIP3 H156256 6.809 1.673 2.759 1.0982 -0.2022 1.3798 +48731TIP3 H256257 6.920 1.734 2.675 0.2902 -0.2107 0.2772 +48732TIP3 OH256258 2.947 0.610 18.774 -0.1894 -0.3234 -0.3997 +48732TIP3 H156259 2.966 0.536 18.717 0.3092 -1.4398 1.1347 +48732TIP3 H256260 3.023 0.668 18.765 0.5804 -1.1991 0.1759 +48733TIP3 OH256261 3.511 3.646 21.265 0.2250 0.6987 -0.4814 +48733TIP3 H156262 3.588 3.631 21.212 -1.0828 -1.9187 -1.8197 +48733TIP3 H256263 3.443 3.671 21.203 -0.3152 1.9246 0.5433 +48734TIP3 OH256264 9.597 5.581 21.844 -0.3844 0.1103 0.2635 +48734TIP3 H156265 9.682 5.625 21.858 -0.8853 0.9368 0.8049 +48734TIP3 H256266 9.572 5.549 21.930 -0.8666 0.3237 0.2035 +48735TIP3 OH256267 8.301 7.004 1.198 -0.0507 -0.2066 -0.4248 +48735TIP3 H156268 8.277 7.082 1.148 0.3572 2.0641 2.6300 +48735TIP3 H256269 8.385 7.026 1.238 0.2403 -2.3915 0.3292 +48736TIP3 OH256270 2.678 5.922 22.466 0.5725 -0.0154 -0.1411 +48736TIP3 H156271 2.724 5.875 22.396 1.2165 0.4549 -0.0441 +48736TIP3 H256272 2.746 5.939 22.531 -0.1731 -1.0866 0.9449 +48737TIP3 OH256273 9.901 2.308 3.706 -0.8413 0.2038 -0.2254 +48737TIP3 H156274 9.906 2.377 3.773 0.6033 0.0786 -0.1764 +48737TIP3 H256275 9.840 2.244 3.743 -1.3528 0.9192 0.2179 +48738TIP3 OH256276 4.672 1.349 21.901 0.4166 -0.2907 0.8830 +48738TIP3 H156277 4.647 1.394 21.820 -0.7969 -0.1192 1.3378 +48738TIP3 H256278 4.679 1.419 21.965 0.9966 -0.4735 1.0239 +48739TIP3 OH256279 1.527 1.490 21.583 -0.3404 -0.0012 -0.3332 +48739TIP3 H156280 1.600 1.499 21.521 -2.5238 0.6431 -3.0037 +48739TIP3 H256281 1.495 1.400 21.569 1.2179 -1.1091 2.4787 +48740TIP3 OH256282 5.127 3.925 19.488 0.4181 0.3580 -0.5575 +48740TIP3 H156283 5.099 3.866 19.558 -1.8124 0.6170 -1.1539 +48740TIP3 H256284 5.221 3.937 19.503 0.6869 -2.2274 0.3997 +48741TIP3 OH256285 8.427 1.358 20.394 -0.3950 0.2103 0.1795 +48741TIP3 H156286 8.452 1.435 20.343 0.0564 -0.8342 -1.2220 +48741TIP3 H256287 8.508 1.330 20.435 -0.2540 -0.3428 -0.4638 +48742TIP3 OH256288 7.751 4.952 22.028 0.1681 0.3463 0.3735 +48742TIP3 H156289 7.835 4.966 21.985 -0.1444 1.8664 0.2149 +48742TIP3 H256290 7.708 4.885 21.976 0.2497 1.3757 -1.0610 +48743TIP3 OH256291 9.639 6.446 19.258 -0.4057 -0.3183 -0.6999 +48743TIP3 H156292 9.638 6.394 19.178 -0.7077 -1.7652 0.1923 +48743TIP3 H256293 9.644 6.381 19.328 2.1410 0.9202 0.4302 +48744TIP3 OH256294 3.495 5.372 1.185 -0.4192 0.4458 -0.2388 +48744TIP3 H156295 3.472 5.401 1.273 0.9261 0.7435 0.0323 +48744TIP3 H256296 3.474 5.279 1.183 0.0218 0.3250 0.5674 +48745TIP3 OH256297 10.777 6.670 1.756 -0.4340 -0.3224 0.1481 +48745TIP3 H156298 10.781 6.618 1.837 -0.2866 0.3264 0.5644 +48745TIP3 H256299 10.832 6.622 1.695 -0.5919 -0.8550 0.4106 +48746TIP3 OH256300 5.651 7.067 1.437 -0.0195 0.2278 0.2217 +48746TIP3 H156301 5.581 7.037 1.379 -1.9703 1.4786 1.7752 +48746TIP3 H256302 5.615 7.056 1.525 1.0063 2.6438 1.0210 +48747TIP3 OH256303 0.051 10.569 20.761 0.3530 -0.2344 -0.5151 +48747TIP3 H156304 0.040 10.631 20.689 -3.5419 -1.5774 -1.3569 +48747TIP3 H256305 0.040 10.622 20.840 -1.9805 0.4085 -1.1896 +48748TIP3 OH256306 3.074 8.760 22.327 0.4129 -0.2005 0.1429 +48748TIP3 H156307 2.982 8.735 22.338 0.6154 -1.6295 -1.1852 +48748TIP3 H256308 3.119 8.718 22.401 -0.0948 1.2813 1.3439 +48749TIP3 OH256309 4.516 7.608 19.965 -0.0741 -0.1922 0.1730 +48749TIP3 H156310 4.573 7.680 19.937 0.2100 -0.9775 -1.3530 +48749TIP3 H256311 4.494 7.629 20.056 -0.3943 2.0637 -0.3782 +48750TIP3 OH256312 5.524 9.684 20.796 0.0922 0.1172 -0.0054 +48750TIP3 H156313 5.460 9.614 20.782 0.4532 0.0557 -1.5721 +48750TIP3 H256314 5.584 9.649 20.862 -0.5712 -0.4492 0.3143 +48751TIP3 OH256315 1.689 5.361 19.455 -0.1289 0.7880 0.1974 +48751TIP3 H156316 1.752 5.383 19.387 0.8427 -0.5062 0.6480 +48751TIP3 H256317 1.632 5.438 19.461 0.1021 1.1324 -1.6675 +48752TIP3 OH256318 10.522 5.726 19.556 0.1581 -0.0175 0.6822 +48752TIP3 H156319 10.529 5.819 19.579 1.0136 0.4576 -1.2515 +48752TIP3 H256320 10.436 5.719 19.514 0.6279 0.2103 -0.3455 +48753TIP3 OH256321 1.591 10.152 20.764 -0.3780 -0.5379 -0.0776 +48753TIP3 H156322 1.599 10.246 20.752 -1.8383 -0.2731 0.7923 +48753TIP3 H256323 1.575 10.141 20.858 1.8509 -1.8427 0.2404 +48754TIP3 OH256324 11.022 7.451 3.453 -0.0016 -0.0299 -0.8851 +48754TIP3 H156325 11.057 7.369 3.418 -0.2698 -0.1652 -0.8381 +48754TIP3 H256326 11.017 7.509 3.377 -2.0661 -0.8127 -1.4319 +48755TIP3 OH256327 1.664 2.545 20.211 0.6422 0.1265 0.0201 +48755TIP3 H156328 1.711 2.463 20.202 -0.5881 -0.4318 -1.8422 +48755TIP3 H256329 1.727 2.612 20.186 1.3360 -0.3209 0.5348 +48756TIP3 OH256330 0.775 0.283 3.668 0.0381 0.1213 -0.2835 +48756TIP3 H156331 0.857 0.234 3.661 0.0716 -0.1189 1.4731 +48756TIP3 H256332 0.770 0.332 3.586 1.4947 -0.5274 -0.7991 +48757TIP3 OH256333 6.657 4.639 21.525 -0.1249 0.2049 0.6532 +48757TIP3 H156334 6.692 4.551 21.536 2.0376 0.5921 -2.0850 +48757TIP3 H256335 6.585 4.629 21.462 0.7906 0.4722 -0.4656 +48758TIP3 OH256336 5.563 1.502 21.843 0.2957 0.2947 0.2772 +48758TIP3 H156337 5.638 1.453 21.808 0.0663 -0.2945 0.5816 +48758TIP3 H256338 5.594 1.536 21.927 0.4463 0.6406 0.0810 +48759TIP3 OH256339 7.249 4.394 20.486 0.0757 -0.2354 0.2772 +48759TIP3 H156340 7.317 4.445 20.442 0.5633 0.0662 1.3511 +48759TIP3 H256341 7.282 4.304 20.484 -0.3440 -0.3814 -0.7770 +48760TIP3 OH256342 1.617 6.128 21.348 0.2848 0.2168 -0.2867 +48760TIP3 H156343 1.521 6.119 21.352 0.3104 -0.0797 -0.3931 +48760TIP3 H256344 1.636 6.199 21.410 0.3552 -2.2396 2.7549 +48761TIP3 OH256345 9.083 8.528 2.887 -0.1459 0.3815 0.1305 +48761TIP3 H156346 9.171 8.503 2.915 -0.1361 -0.3512 -0.5196 +48761TIP3 H256347 9.087 8.529 2.792 -1.2570 -1.3538 -0.0003 +48762TIP3 OH256348 8.738 5.650 2.064 0.2727 0.3757 -0.1272 +48762TIP3 H156349 8.735 5.684 1.974 -0.0542 0.1571 -0.1984 +48762TIP3 H256350 8.739 5.555 2.054 2.1420 0.3329 0.0363 +48763TIP3 OH256351 4.139 3.950 1.084 0.5211 -0.0612 0.2937 +48763TIP3 H156352 4.146 3.961 0.990 1.5798 -1.1487 0.2247 +48763TIP3 H256353 4.190 3.871 1.103 1.7988 1.0762 1.9722 +48764TIP3 OH256354 3.669 7.056 0.926 0.2692 -0.3163 -0.2951 +48764TIP3 H156355 3.691 7.140 0.886 -1.4881 1.8155 2.7476 +48764TIP3 H256356 3.599 7.021 0.871 0.9425 0.2372 -1.5476 +48765TIP3 OH256357 11.456 5.326 19.362 0.4568 0.3550 -0.1696 +48765TIP3 H156358 11.551 5.338 19.362 0.3759 1.0273 -0.1179 +48765TIP3 H256359 11.421 5.413 19.348 -0.1232 -0.1364 -2.1989 +48766TIP3 OH256360 1.360 5.692 0.589 -0.5124 -0.5067 -0.4616 +48766TIP3 H156361 1.431 5.717 0.530 1.3798 -1.6369 1.1984 +48766TIP3 H256362 1.304 5.635 0.536 0.3467 -0.3761 -1.5507 +48767TIP3 OH256363 10.509 5.588 20.264 0.2558 0.1651 -0.3180 +48767TIP3 H156364 10.567 5.513 20.274 -0.7804 -0.4173 2.0021 +48767TIP3 H256365 10.546 5.655 20.322 -0.9719 0.0062 0.7022 +48768TIP3 OH256366 4.201 9.666 1.654 -0.5001 -0.0409 0.1372 +48768TIP3 H156367 4.293 9.691 1.669 -0.6779 -0.0055 1.2354 +48768TIP3 H256368 4.166 9.735 1.598 0.2938 -0.3603 -0.7867 +48769TIP3 OH256369 8.573 9.975 19.998 -0.3283 0.5758 0.1137 +48769TIP3 H156370 8.611 10.049 20.046 -0.2415 -0.8974 2.5203 +48769TIP3 H256371 8.628 9.900 20.022 -3.9736 -1.5305 3.1249 +48770TIP3 OH256372 1.675 1.696 2.138 0.2866 -0.2785 -0.0223 +48770TIP3 H156373 1.735 1.647 2.081 0.3448 0.4451 -0.6037 +48770TIP3 H256374 1.631 1.757 2.079 -1.0860 -0.8355 0.3782 +48771TIP3 OH256375 6.017 11.382 0.311 0.7106 -0.2445 -0.5365 +48771TIP3 H156376 5.979 11.337 0.388 0.2861 0.2689 -0.4392 +48771TIP3 H256377 5.962 11.353 0.238 -0.4384 1.1622 -0.2677 +48772TIP3 OH256378 10.358 7.969 19.704 -0.0542 -0.1037 -0.0237 +48772TIP3 H156379 10.370 7.890 19.652 1.6263 -0.9877 1.6130 +48772TIP3 H256380 10.446 8.005 19.714 -0.5334 0.8202 1.0276 +48773TIP3 OH256381 9.589 3.690 19.711 -0.0769 -0.5512 -0.0331 +48773TIP3 H156382 9.555 3.773 19.744 -1.9928 -0.9143 -0.9364 +48773TIP3 H256383 9.610 3.639 19.789 -0.1201 0.2809 0.5356 +48774TIP3 OH256384 1.243 9.612 0.012 0.1640 -0.0646 -0.2429 +48774TIP3 H156385 1.297 9.623 -0.066 -0.9671 3.2128 -0.7360 +48774TIP3 H256386 1.258 9.692 0.062 -2.2205 -0.2360 0.8766 +48775TIP3 OH256387 3.791 8.893 21.039 0.2119 0.1978 0.4625 +48775TIP3 H156388 3.716 8.833 21.042 -0.1775 0.7119 2.0092 +48775TIP3 H256389 3.867 8.837 21.052 -0.0066 -0.1792 0.1268 +48776TIP3 OH256390 6.266 3.307 20.201 0.2343 -0.7610 -0.6345 +48776TIP3 H156391 6.232 3.234 20.149 -0.4217 -0.5622 -0.4995 +48776TIP3 H256392 6.207 3.380 20.182 0.3899 -0.4969 -0.1339 +48777TIP3 OH256393 10.463 8.635 2.235 0.1224 -0.5047 0.2321 +48777TIP3 H156394 10.389 8.691 2.213 -0.5345 -1.8511 -1.2406 +48777TIP3 H256395 10.540 8.688 2.216 -0.4806 -0.0574 -1.1263 +48778TIP3 OH256396 10.357 3.596 21.414 0.3902 0.6365 -0.0168 +48778TIP3 H156397 10.320 3.684 21.421 1.1669 0.9551 0.2105 +48778TIP3 H256398 10.316 3.558 21.336 0.3591 1.3490 -0.3503 +48779TIP3 OH256399 8.707 2.513 1.959 -0.2312 0.4234 -0.3579 +48779TIP3 H156400 8.713 2.588 1.900 -1.4459 0.1197 -0.8760 +48779TIP3 H256401 8.714 2.436 1.902 0.5998 0.1207 0.1262 +48780TIP3 OH256402 4.766 2.260 1.205 -0.4214 0.3554 0.6788 +48780TIP3 H156403 4.841 2.201 1.203 -0.6763 0.0137 0.9581 +48780TIP3 H256404 4.707 2.221 1.270 -1.9798 -0.7566 -1.2767 +48781TIP3 OH256405 1.777 9.616 0.714 -0.2985 0.0596 0.2188 +48781TIP3 H156406 1.809 9.693 0.760 1.9135 -1.3184 1.1632 +48781TIP3 H256407 1.684 9.612 0.735 -0.2467 1.8901 0.9658 +48782TIP3 OH256408 1.392 9.335 20.407 -0.0979 -0.2110 -0.0446 +48782TIP3 H156409 1.485 9.323 20.388 0.0180 0.6468 -0.0310 +48782TIP3 H256410 1.351 9.254 20.375 0.7266 -0.8850 0.5752 +48783TIP3 OH256411 2.706 1.641 18.691 0.3146 0.6874 0.0819 +48783TIP3 H156412 2.661 1.655 18.607 1.9321 0.6677 -0.8400 +48783TIP3 H256413 2.735 1.728 18.717 -0.7502 0.7883 0.9860 +48784TIP3 OH256414 1.426 8.205 1.485 0.0922 -0.3535 -0.0462 +48784TIP3 H156415 1.355 8.246 1.436 1.1273 -0.2222 -1.4999 +48784TIP3 H256416 1.414 8.111 1.472 -1.1783 -0.4994 1.7291 +48785TIP3 OH256417 8.515 8.839 0.629 -0.5584 -0.8000 0.5398 +48785TIP3 H156418 8.535 8.807 0.541 -3.8285 -0.1240 -0.6010 +48785TIP3 H256419 8.489 8.761 0.678 -0.8373 -0.9132 0.2154 +48786TIP3 OH256420 6.084 1.144 0.651 -0.2873 0.1643 -0.1401 +48786TIP3 H156421 6.129 1.101 0.724 0.2134 -0.3519 -0.7349 +48786TIP3 H256422 5.991 1.125 0.665 -0.1068 -0.8061 -0.1789 +48787TIP3 OH256423 5.747 4.374 20.148 -0.0203 0.2665 -0.3529 +48787TIP3 H156424 5.804 4.423 20.208 1.8277 -0.0626 -1.7334 +48787TIP3 H256425 5.688 4.325 20.205 1.6811 -0.0561 1.2331 +48788TIP3 OH256426 9.001 3.559 20.780 0.2070 -0.2650 -0.4395 +48788TIP3 H156427 8.960 3.616 20.845 -0.4062 -0.3829 -0.7234 +48788TIP3 H256428 9.075 3.610 20.747 -1.3571 1.1450 -2.0014 +48789TIP3 OH256429 6.070 10.838 1.649 0.2810 -0.0051 0.2220 +48789TIP3 H156430 6.024 10.907 1.601 0.6887 -0.7231 -1.2415 +48789TIP3 H256431 6.029 10.839 1.736 -1.0349 0.7949 -0.3690 +48790TIP3 OH256432 4.901 1.251 21.701 -0.2366 0.0667 0.3752 +48790TIP3 H156433 4.858 1.335 21.686 0.9872 1.0294 1.9547 +48790TIP3 H256434 4.895 1.237 21.795 0.1378 -1.3248 0.2134 +48791TIP3 OH256435 5.932 11.238 2.712 -0.4792 0.1719 -0.1175 +48791TIP3 H156436 5.916 11.234 2.618 0.6319 -1.7339 -0.2861 +48791TIP3 H256437 5.858 11.192 2.751 1.0270 -2.7790 -0.4342 +48792TIP3 OH256438 9.005 7.500 20.504 -0.3612 -0.0424 -0.0991 +48792TIP3 H156439 8.970 7.569 20.448 0.2573 0.0068 -0.4407 +48792TIP3 H256440 8.995 7.533 20.593 -2.1346 -0.4779 -0.1020 +48793TIP3 OH256441 9.331 4.538 1.908 0.1170 -0.5886 -0.0756 +48793TIP3 H156442 9.338 4.515 2.001 0.5332 -0.0408 0.0358 +48793TIP3 H256443 9.376 4.622 1.901 -0.4431 -0.3297 -0.6636 +48794TIP3 OH256444 4.195 11.188 2.547 -0.6008 0.5725 -0.0982 +48794TIP3 H156445 4.223 11.124 2.483 -2.9144 0.5387 -1.1920 +48794TIP3 H256446 4.103 11.205 2.526 -0.0205 4.6323 -0.2073 +48795TIP3 OH256447 7.407 7.070 2.837 0.7346 0.1855 0.5912 +48795TIP3 H156448 7.321 7.047 2.801 0.9689 1.4676 -0.8891 +48795TIP3 H256449 7.411 7.165 2.831 2.1181 0.1700 0.9622 +48796TIP3 OH256450 4.777 3.361 21.640 -0.0838 -0.2417 0.2386 +48796TIP3 H156451 4.750 3.373 21.549 0.1208 -0.8859 0.0870 +48796TIP3 H256452 4.772 3.267 21.655 -0.2942 -0.1277 0.9564 +48797TIP3 OH256453 1.984 3.944 20.430 -0.2781 -0.3654 -0.4031 +48797TIP3 H156454 1.940 4.029 20.434 -0.4577 -0.3358 -2.0697 +48797TIP3 H256455 1.947 3.902 20.352 2.2660 -0.5098 -1.6503 +48798TIP3 OH256456 7.684 10.461 22.350 -0.0328 0.3477 -0.4249 +48798TIP3 H156457 7.734 10.514 22.413 -0.8331 0.4337 0.1542 +48798TIP3 H256458 7.747 10.396 22.318 0.7492 1.1544 -0.5629 +48799TIP3 OH256459 3.709 1.734 3.542 0.2075 0.0697 1.1276 +48799TIP3 H156460 3.761 1.664 3.500 -2.1462 -1.1348 0.0035 +48799TIP3 H256461 3.768 1.772 3.607 3.3495 0.5231 -1.7119 +48800TIP3 OH256462 2.727 9.805 19.276 -0.0115 -0.1544 -0.1699 +48800TIP3 H156463 2.678 9.885 19.261 3.4084 1.7573 -2.6941 +48800TIP3 H256464 2.668 9.734 19.249 -2.0910 1.7354 -0.8403 +48801TIP3 OH256465 10.950 7.913 2.184 -0.2932 0.0383 -0.0894 +48801TIP3 H156466 10.999 7.910 2.266 -1.7895 -0.2166 0.8401 +48801TIP3 H256467 11.008 7.958 2.122 0.5891 0.8629 1.2977 +48802TIP3 OH256468 8.756 11.535 21.981 -0.6754 0.1303 -0.5394 +48802TIP3 H156469 8.729 11.515 22.071 -0.0755 2.9367 0.3523 +48802TIP3 H256470 8.846 11.566 21.990 -1.2434 2.3365 -1.7772 +48803TIP3 OH256471 0.934 9.839 1.351 -0.0597 0.1232 0.1283 +48803TIP3 H156472 1.020 9.835 1.395 -0.1847 0.5400 0.4163 +48803TIP3 H256473 0.899 9.924 1.376 0.8031 1.3879 -2.5227 +48804TIP3 OH256474 10.759 6.337 22.339 0.9372 -0.1709 0.2804 +48804TIP3 H156475 10.791 6.423 22.313 -0.1594 -0.1322 -1.0896 +48804TIP3 H256476 10.703 6.354 22.414 -0.2875 0.5219 -0.7439 +48805TIP3 OH256477 0.403 7.814 2.816 0.4241 0.2123 -0.0817 +48805TIP3 H156478 0.468 7.831 2.747 1.1084 -0.4065 0.3999 +48805TIP3 H256479 0.387 7.719 2.810 -0.6439 0.3933 -0.3649 +48806TIP3 OH256480 1.890 9.511 2.000 -0.3858 0.0288 -0.0235 +48806TIP3 H156481 1.841 9.562 1.936 1.1532 0.6703 -0.7451 +48806TIP3 H256482 1.907 9.571 2.072 -1.1721 -0.3720 0.5044 +48807TIP3 OH256483 4.897 10.760 0.110 0.4087 0.0899 -0.1884 +48807TIP3 H156484 4.895 10.779 0.016 1.4762 -0.6139 -0.3753 +48807TIP3 H256485 4.903 10.665 0.115 -1.8599 -0.0695 0.6651 +48808TIP3 OH256486 9.448 2.744 21.310 -0.1327 -0.1483 -0.1208 +48808TIP3 H156487 9.466 2.735 21.217 0.2582 0.6342 -0.1344 +48808TIP3 H256488 9.501 2.677 21.352 -0.5292 -0.6913 -0.4771 +48809TIP3 OH256489 2.972 8.085 20.492 -0.4390 0.3569 -0.0012 +48809TIP3 H156490 2.930 8.165 20.523 -0.4392 0.4733 -0.3020 +48809TIP3 H256491 2.903 8.040 20.442 -0.0897 0.7494 -0.8515 +48810TIP3 OH256492 2.653 11.188 18.734 -0.0902 0.5478 0.1889 +48810TIP3 H156493 2.639 11.283 18.727 0.8448 0.7796 1.1226 +48810TIP3 H256494 2.679 11.161 18.646 0.9915 1.4169 0.2249 +48811TIP3 OH256495 7.272 5.797 1.371 -0.0545 -0.0015 -0.1533 +48811TIP3 H156496 7.247 5.725 1.313 1.3247 0.3948 -1.3002 +48811TIP3 H256497 7.351 5.765 1.415 -0.3247 0.2283 0.5129 +48812TIP3 OH256498 3.714 5.268 2.624 0.4895 -0.0359 -1.0432 +48812TIP3 H156499 3.788 5.262 2.685 0.9538 -1.9855 -1.7025 +48812TIP3 H256500 3.727 5.351 2.578 2.1236 -0.1801 -0.9057 +48813TIP3 OH256501 4.224 9.879 21.015 -0.9445 0.0884 0.1867 +48813TIP3 H156502 4.266 9.814 21.072 0.2840 0.4893 -0.2380 +48813TIP3 H256503 4.295 9.938 20.989 -1.5651 0.1789 -1.4006 +48814TIP3 OH256504 8.563 7.811 20.463 -0.5468 0.0842 0.2322 +48814TIP3 H156505 8.528 7.882 20.517 0.2049 0.0011 0.8657 +48814TIP3 H256506 8.507 7.808 20.386 -0.2399 1.7821 -0.1103 +48815TIP3 OH256507 3.554 1.822 1.392 -0.0940 0.1665 0.2266 +48815TIP3 H156508 3.473 1.774 1.407 0.0607 -0.3339 -0.4678 +48815TIP3 H256509 3.606 1.807 1.471 -0.7780 0.7099 0.7830 +48816TIP3 OH256510 2.538 9.327 20.200 0.0580 0.1642 -0.2701 +48816TIP3 H156511 2.628 9.357 20.191 -0.0073 0.0146 -1.7403 +48816TIP3 H256512 2.532 9.253 20.140 -1.4740 1.2439 -1.5467 +48817TIP3 OH256513 8.965 3.777 10.067 0.5281 0.4234 -0.2680 +48817TIP3 H156514 8.934 3.837 10.135 3.5759 0.7237 0.9864 +48817TIP3 H256515 8.991 3.698 10.114 1.1171 -0.0201 -1.3035 +48818TIP3 OH256516 4.011 11.012 21.608 -0.3687 0.2540 1.1286 +48818TIP3 H156517 3.920 11.025 21.583 -0.2488 -0.3359 0.3525 +48818TIP3 H256518 4.047 10.954 21.540 0.5127 0.2729 1.5621 +48819TIP3 OH256519 2.599 7.964 2.185 0.6696 0.1481 0.0588 +48819TIP3 H156520 2.682 7.941 2.144 0.7151 1.1723 -0.4613 +48819TIP3 H256521 2.596 8.060 2.182 0.0227 0.1780 1.1797 +48820TIP3 OH256522 0.537 10.074 21.742 0.1320 -0.2267 0.1640 +48820TIP3 H156523 0.599 10.128 21.791 0.2515 -0.2906 0.0832 +48820TIP3 H256524 0.577 9.987 21.740 0.3231 -0.1331 -0.3960 +48821TIP3 OH256525 10.790 7.296 19.560 -0.3516 -0.0234 -0.7173 +48821TIP3 H156526 10.731 7.370 19.542 -2.9481 -1.1660 2.1180 +48821TIP3 H256527 10.834 7.319 19.641 -0.1974 -1.0061 -0.5059 +48822TIP3 OH256528 6.373 5.279 4.196 -0.1353 0.1293 0.5297 +48822TIP3 H156529 6.302 5.337 4.223 1.4580 1.5347 1.9057 +48822TIP3 H256530 6.405 5.316 4.113 -0.3870 0.0459 0.3947 +48823TIP3 OH256531 2.747 3.883 8.184 0.2449 0.3754 0.4649 +48823TIP3 H156532 2.687 3.936 8.236 1.8104 -0.3849 3.2791 +48823TIP3 H256533 2.691 3.817 8.142 -0.9984 -0.0422 2.6288 +48824TIP3 OH256534 2.714 7.649 20.534 -0.0325 0.4518 0.6412 +48824TIP3 H156535 2.774 7.590 20.487 -1.2820 -0.8962 0.6635 +48824TIP3 H256536 2.724 7.624 20.626 1.3293 2.0881 0.9771 +48825TIP3 OH256537 10.053 9.991 19.009 0.2203 -0.4757 -0.0364 +48825TIP3 H156538 10.023 9.988 18.918 -2.1380 -0.3977 0.6648 +48825TIP3 H256539 10.048 10.083 19.033 1.0744 -0.4642 0.1120 +48826TIP3 OH256540 8.262 9.825 19.790 0.1582 -0.6517 -0.1207 +48826TIP3 H156541 8.300 9.750 19.835 -0.2281 -0.8278 -0.0780 +48826TIP3 H256542 8.248 9.889 19.859 -1.6385 -1.4048 0.2779 +48827TIP3 OH256543 4.397 2.129 2.841 0.1211 0.1383 0.0392 +48827TIP3 H156544 4.305 2.140 2.864 -0.1955 -0.1964 -0.9983 +48827TIP3 H256545 4.425 2.051 2.889 -0.9231 -1.4079 -1.7103 +48828TIP3 OH256546 4.089 1.261 21.525 -0.4255 0.2348 -0.2291 +48828TIP3 H156547 4.161 1.198 21.524 -0.7370 -0.1210 -1.6778 +48828TIP3 H256548 4.112 1.325 21.458 -0.9641 0.7029 0.0196 +48829TIP3 OH256549 6.477 7.564 19.014 -0.6962 -0.0611 -0.0597 +48829TIP3 H156550 6.443 7.485 18.973 0.3327 0.0535 -1.2106 +48829TIP3 H256551 6.475 7.630 18.944 2.5244 -0.2529 -0.5224 +48830TIP3 OH256552 3.856 10.647 1.296 -0.5331 -0.1020 -0.0605 +48830TIP3 H156553 3.767 10.619 1.318 -0.3180 -0.3439 0.5255 +48830TIP3 H256554 3.907 10.630 1.375 -0.3079 1.5986 0.2048 +48831TIP3 OH256555 4.156 2.512 20.156 -0.1542 0.1467 0.1048 +48831TIP3 H156556 4.119 2.443 20.211 -0.9260 1.3664 1.1767 +48831TIP3 H256557 4.122 2.593 20.194 1.3606 1.1639 -0.6431 +48832TIP3 OH256558 2.819 8.739 1.046 0.1761 -0.9456 -0.6040 +48832TIP3 H156559 2.895 8.796 1.032 -0.2651 -0.3566 -0.5888 +48832TIP3 H256560 2.775 8.738 0.961 -0.6784 -0.0072 -0.1878 +48833TIP3 OH256561 6.300 3.789 14.499 0.0472 -0.0742 0.1646 +48833TIP3 H156562 6.339 3.751 14.420 -0.5428 -0.2052 -0.0712 +48833TIP3 H256563 6.214 3.747 14.506 0.0473 0.0280 0.8122 +48834TIP3 OH256564 0.851 10.167 0.757 0.3561 0.0943 0.3696 +48834TIP3 H156565 0.829 10.092 0.702 0.7657 0.9165 -0.9531 +48834TIP3 H256566 0.797 10.239 0.723 0.0307 0.4393 1.5572 +48835TIP3 OH256567 5.430 8.671 1.458 -0.4179 0.1245 -0.3788 +48835TIP3 H156568 5.524 8.687 1.470 -0.5241 -0.2610 1.0809 +48835TIP3 H256569 5.418 8.578 1.479 -0.5566 -0.9372 -4.3129 +48836TIP3 OH256570 0.401 0.506 19.871 0.0664 -0.1039 -0.0451 +48836TIP3 H156571 0.400 0.600 19.854 -0.4351 0.0613 0.8500 +48836TIP3 H256572 0.393 0.466 19.784 -0.7606 0.6937 -0.3544 +48837TIP3 OH256573 4.634 10.526 21.670 0.4445 -0.2010 -0.7871 +48837TIP3 H156574 4.577 10.531 21.747 1.9930 0.3286 0.4016 +48837TIP3 H256575 4.719 10.497 21.706 1.4234 0.8354 -2.1619 +48838TIP3 OH256576 2.500 5.823 21.982 0.0645 -0.0736 0.5693 +48838TIP3 H156577 2.476 5.798 21.893 2.1468 0.6627 -0.2558 +48838TIP3 H256578 2.519 5.740 22.026 1.8599 -0.3099 -0.5757 +48839TIP3 OH256579 1.518 4.849 1.878 -0.1226 -0.3171 -0.8476 +48839TIP3 H156580 1.495 4.769 1.925 1.4090 -0.3117 -0.0294 +48839TIP3 H256581 1.517 4.917 1.946 1.8474 -0.2507 -0.8490 +48840TIP3 OH256582 9.483 3.125 0.837 0.6403 0.4390 -0.1958 +48840TIP3 H156583 9.428 3.069 0.782 -2.4385 2.4946 0.5605 +48840TIP3 H256584 9.518 3.190 0.777 0.2398 0.5577 -0.3021 +48841TIP3 OH256585 5.076 0.547 0.811 -0.1372 0.5945 0.8086 +48841TIP3 H156586 5.023 0.626 0.825 -0.0415 0.7598 0.2450 +48841TIP3 H256587 5.152 0.559 0.867 -0.6819 0.3636 1.6176 +48842TIP3 OH256588 6.059 6.301 21.156 0.1146 0.3456 0.2092 +48842TIP3 H156589 5.982 6.254 21.191 0.1078 -0.0186 -0.2905 +48842TIP3 H256590 6.052 6.291 21.061 0.4211 0.8865 0.1275 +48843TIP3 OH256591 7.254 10.176 22.282 -0.6782 0.1965 0.0055 +48843TIP3 H156592 7.341 10.137 22.298 -0.6142 0.8016 1.2286 +48843TIP3 H256593 7.193 10.114 22.322 -0.8233 -0.1739 -0.7604 +48844TIP3 OH256594 3.789 11.155 19.361 -0.2472 -0.7403 0.1263 +48844TIP3 H156595 3.810 11.104 19.283 -0.2873 -0.7659 0.1307 +48844TIP3 H256596 3.849 11.230 19.358 -1.2507 0.0658 -0.7390 +48845TIP3 OH256597 0.761 10.967 22.441 0.5187 -0.7808 -0.0367 +48845TIP3 H156598 0.808 10.970 22.525 1.0213 -0.1050 -0.3376 +48845TIP3 H256599 0.682 10.915 22.460 0.8262 -0.9780 0.7515 +48846TIP3 OH256600 6.195 3.282 21.613 0.3088 -0.9810 -0.2033 +48846TIP3 H156601 6.157 3.281 21.525 0.9850 1.2608 -0.5986 +48846TIP3 H256602 6.120 3.288 21.672 -0.1310 -1.8969 -0.6572 +48847TIP3 OH256603 3.962 4.152 2.785 -0.9714 -0.3144 -0.0873 +48847TIP3 H156604 4.020 4.183 2.855 -1.4718 -0.2938 0.3233 +48847TIP3 H256605 4.015 4.088 2.737 -0.2573 0.4756 -0.3654 +48848TIP3 OH256606 3.411 8.784 3.989 -0.2808 0.1462 -0.3629 +48848TIP3 H156607 3.442 8.853 4.047 1.3121 -2.3527 1.9930 +48848TIP3 H256608 3.356 8.829 3.925 -0.2635 3.3823 1.6998 +48849TIP3 OH256609 4.178 8.865 22.379 -0.2899 -0.7723 -0.4107 +48849TIP3 H156610 4.252 8.809 22.401 -0.6556 -1.1746 -0.1909 +48849TIP3 H256611 4.131 8.817 22.310 -1.4506 -1.4679 0.8230 +48850TIP3 OH256612 1.491 10.820 19.297 0.1698 0.4974 0.1215 +48850TIP3 H156613 1.523 10.788 19.381 0.2877 -0.6622 -0.3425 +48850TIP3 H256614 1.397 10.802 19.299 -0.0863 1.8169 0.5782 +48851TIP3 OH256615 7.894 9.268 22.058 -0.1086 -0.0083 -0.6142 +48851TIP3 H156616 7.930 9.223 21.981 -0.8684 -0.2579 -0.8331 +48851TIP3 H256617 7.935 9.223 22.132 0.2743 -0.0745 -0.8587 +48852TIP3 OH256618 8.954 10.275 20.076 -0.2219 -0.4732 0.0257 +48852TIP3 H156619 8.891 10.264 20.148 -0.7481 1.1282 -0.1632 +48852TIP3 H256620 9.003 10.193 20.076 1.4837 0.3184 3.8252 +48853TIP3 OH256621 11.542 0.877 2.179 -0.1062 0.1557 0.7916 +48853TIP3 H156622 11.510 0.801 2.229 0.0039 -2.2444 -2.4265 +48853TIP3 H256623 11.637 0.872 2.186 0.0727 -1.9013 -1.6814 +48854TIP3 OH256624 1.478 5.746 19.061 0.3219 0.1935 0.8616 +48854TIP3 H156625 1.528 5.672 19.027 -0.0253 -0.1845 1.1650 +48854TIP3 H256626 1.533 5.822 19.043 1.2402 -0.2644 1.6385 +48855TIP3 OH256627 1.720 3.807 21.849 0.9667 -0.4587 -0.5141 +48855TIP3 H156628 1.632 3.843 21.858 1.5454 0.7218 0.8168 +48855TIP3 H256629 1.719 3.762 21.764 -0.9731 -0.7005 -0.4048 +48856TIP3 OH256630 3.666 0.075 19.653 0.6137 0.1208 0.0305 +48856TIP3 H156631 3.644 0.150 19.707 -0.3402 -0.1998 0.0943 +48856TIP3 H256632 3.618 0.089 19.571 1.6059 0.3215 -0.5403 +48857TIP3 OH256633 6.740 3.493 19.884 0.3698 0.4004 -0.2209 +48857TIP3 H156634 6.707 3.529 19.967 0.8179 -1.0764 0.6308 +48857TIP3 H256635 6.684 3.417 19.868 1.6728 -0.6158 -0.1053 +48858TIP3 OH256636 4.325 4.868 20.619 -0.2742 -0.3857 -0.4065 +48858TIP3 H156637 4.334 4.904 20.531 -1.2755 -1.0284 -0.7872 +48858TIP3 H256638 4.302 4.943 20.674 -1.1248 -0.2199 -0.9707 +48859TIP3 OH256639 1.374 9.969 1.409 0.2851 0.1266 -0.0065 +48859TIP3 H156640 1.447 9.929 1.363 1.1888 1.6921 -0.0019 +48859TIP3 H256641 1.401 9.972 1.501 0.5651 1.3785 -0.1103 +48860TIP3 OH256642 3.909 9.774 1.907 -0.2472 -0.4676 0.2147 +48860TIP3 H156643 3.923 9.687 1.870 -0.2050 -1.1876 1.8750 +48860TIP3 H256644 3.821 9.771 1.945 -0.2275 0.1991 0.3399 +48861TIP3 OH256645 1.977 0.423 1.346 0.0793 0.3404 -0.3703 +48861TIP3 H156646 1.956 0.352 1.286 -1.4579 1.0759 -0.7820 +48861TIP3 H256647 1.892 0.447 1.385 0.7253 1.2512 0.5421 +48862TIP3 OH256648 11.269 2.437 3.997 0.4414 0.2367 -0.0701 +48862TIP3 H156649 11.361 2.462 4.005 0.4326 0.6870 -1.1996 +48862TIP3 H256650 11.269 2.342 3.995 0.9091 0.2467 -0.3940 +48863TIP3 OH256651 1.656 0.566 0.123 0.3146 -0.1343 0.0341 +48863TIP3 H156652 1.706 0.563 0.041 0.4598 -0.8705 0.1384 +48863TIP3 H256653 1.707 0.511 0.183 -1.8086 -2.9143 -0.5300 +48864TIP3 OH256654 5.178 2.180 3.837 0.0454 0.0222 0.3010 +48864TIP3 H156655 5.233 2.108 3.806 -0.2447 -0.8875 1.8004 +48864TIP3 H256656 5.089 2.157 3.809 -0.0956 -0.3872 1.0584 +48865TIP3 OH256657 0.287 9.887 3.292 0.0761 -0.3199 -0.1628 +48865TIP3 H156658 0.324 9.849 3.371 0.3204 -0.5348 -0.3767 +48865TIP3 H256659 0.338 9.848 3.221 -0.9262 -1.0539 -0.5023 +48866TIP3 OH256660 10.779 7.175 21.582 -0.6236 -1.0883 -0.1040 +48866TIP3 H156661 10.712 7.201 21.645 0.1622 1.3399 -0.1722 +48866TIP3 H256662 10.855 7.152 21.636 -0.0370 0.7326 -0.1078 +48867TIP3 OH256663 4.730 6.890 21.751 -0.4077 0.3675 0.2937 +48867TIP3 H156664 4.733 6.985 21.752 -1.9298 0.4739 2.5736 +48867TIP3 H256665 4.714 6.865 21.842 -0.8450 -2.0173 -0.3570 +48868TIP3 OH256666 4.399 10.133 18.489 0.0976 -0.0673 -0.0993 +48868TIP3 H156667 4.402 10.037 18.491 -2.6462 -0.2435 1.0757 +48868TIP3 H256668 4.385 10.155 18.397 0.5142 -0.8086 -0.3472 +48869TIP3 OH256669 6.292 9.990 0.664 -0.3349 -0.5978 -0.1242 +48869TIP3 H156670 6.257 9.922 0.721 -0.0828 0.3919 1.2677 +48869TIP3 H256671 6.326 10.057 0.724 -0.6838 0.8122 -1.4296 +48870TIP3 OH256672 3.425 6.256 3.351 -0.3334 -0.5061 0.9807 +48870TIP3 H156673 3.492 6.189 3.338 0.6157 0.2676 1.7785 +48870TIP3 H256674 3.369 6.221 3.421 -1.0800 -1.3614 -0.0048 +48871TIP3 OH256675 10.626 9.360 2.518 0.4869 0.5211 0.2222 +48871TIP3 H156676 10.658 9.420 2.586 1.9512 0.2925 -0.2140 +48871TIP3 H256677 10.699 9.299 2.505 -0.0640 0.0980 -1.0142 +48872TIP3 OH256678 1.851 8.321 1.649 -0.0667 -0.2624 0.3960 +48872TIP3 H156679 1.916 8.344 1.582 0.9569 -0.2588 1.3487 +48872TIP3 H256680 1.767 8.344 1.610 0.6502 1.8969 -0.0447 +48873TIP3 OH256681 10.553 8.853 20.052 0.2212 0.4379 0.2338 +48873TIP3 H156682 10.511 8.767 20.048 -0.1498 0.6358 -3.5477 +48873TIP3 H256683 10.485 8.915 20.026 1.5059 1.3497 -1.1280 +48874TIP3 OH256684 2.874 0.949 1.343 -0.1050 0.1253 0.0160 +48874TIP3 H156685 2.947 1.006 1.321 0.3838 -0.8367 -0.9425 +48874TIP3 H256686 2.799 1.008 1.355 0.6998 1.0681 0.4770 +48875TIP3 OH256687 0.311 5.417 21.509 0.4117 0.1937 -0.0896 +48875TIP3 H156688 0.269 5.374 21.584 1.2351 -0.4943 -0.0031 +48875TIP3 H256689 0.396 5.444 21.543 -0.1205 2.0026 -0.1237 +48876TIP3 OH256690 4.441 2.237 19.593 -0.2577 -0.0742 -0.1892 +48876TIP3 H156691 4.420 2.199 19.678 0.1666 0.3263 0.1044 +48876TIP3 H256692 4.472 2.163 19.540 1.6192 -0.0128 0.7252 +48877TIP3 OH256693 1.093 11.443 20.700 0.1874 -0.0440 -0.4577 +48877TIP3 H156694 1.045 11.381 20.755 1.5393 0.2038 1.0814 +48877TIP3 H256695 1.185 11.424 20.717 0.6280 1.2797 -1.2184 +48878TIP3 OH256696 5.932 3.812 22.007 -0.1074 0.0836 -0.3970 +48878TIP3 H156697 5.914 3.849 21.921 0.2826 -1.8447 -1.3573 +48878TIP3 H256698 6.026 3.827 22.021 -0.2130 0.5826 -0.1940 +48879TIP3 OH256699 10.677 10.562 3.869 0.2603 0.0402 -0.1577 +48879TIP3 H156700 10.760 10.543 3.825 0.5392 0.0811 0.3479 +48879TIP3 H256701 10.682 10.517 3.953 -1.6161 -2.8453 -1.4389 +48880TIP3 OH256702 3.394 6.177 20.516 0.2749 0.1837 0.1312 +48880TIP3 H156703 3.324 6.212 20.462 0.4743 0.1168 -0.1725 +48880TIP3 H256704 3.465 6.240 20.507 1.1107 -0.9143 -1.4469 +48881TIP3 OH256705 5.874 4.240 3.070 0.1273 -0.1922 0.0422 +48881TIP3 H156706 5.809 4.193 3.019 -0.9373 0.7026 0.5176 +48881TIP3 H256707 5.831 4.324 3.091 2.1653 1.2794 -1.3150 +48882TIP3 OH256708 6.039 2.969 0.063 -0.0497 0.0782 -0.1978 +48882TIP3 H156709 5.996 2.973 0.148 0.5353 -2.2068 0.2500 +48882TIP3 H256710 6.130 2.995 0.080 -0.2024 0.7562 -0.3680 +48883TIP3 OH256711 6.977 0.632 2.937 0.3543 0.0449 0.2585 +48883TIP3 H156712 6.897 0.603 2.892 -0.0221 -0.1154 1.0096 +48883TIP3 H256713 7.000 0.558 2.994 1.2370 -0.0437 -0.2048 +48884TIP3 OH256714 1.314 1.508 0.899 0.1712 -0.0425 0.4286 +48884TIP3 H156715 1.281 1.436 0.845 0.4114 -1.0723 1.6049 +48884TIP3 H256716 1.308 1.475 0.989 1.5711 0.8893 0.8929 +48885TIP3 OH256717 4.487 10.258 3.385 -0.2122 0.4631 0.4899 +48885TIP3 H156718 4.567 10.232 3.339 1.4213 1.4655 2.5639 +48885TIP3 H256719 4.496 10.353 3.396 0.5167 0.1100 4.4011 +48886TIP3 OH256720 10.617 2.145 2.767 -0.6205 -0.1899 -0.4113 +48886TIP3 H156721 10.580 2.234 2.770 -0.4575 -0.0242 -2.1355 +48886TIP3 H256722 10.695 2.154 2.713 -0.5216 -1.3536 -0.4747 +48887TIP3 OH256723 3.619 9.561 3.186 0.3725 0.4057 0.1112 +48887TIP3 H156724 3.696 9.617 3.193 0.4138 0.1989 1.4519 +48887TIP3 H256725 3.577 9.566 3.272 -1.2792 0.7358 -0.6687 +48888TIP3 OH256726 11.043 5.263 2.152 -0.0292 -1.0055 -0.0720 +48888TIP3 H156727 11.122 5.253 2.206 -0.2617 -2.8780 -0.0150 +48888TIP3 H256728 10.988 5.324 2.200 1.3385 0.2845 -0.0794 +48889TIP3 OH256729 2.922 6.749 3.457 -0.1414 -0.5254 0.3612 +48889TIP3 H156730 2.986 6.689 3.495 -1.8302 -2.5053 0.2527 +48889TIP3 H256731 2.940 6.833 3.499 2.1680 -1.1173 0.6904 +48890TIP3 OH256732 2.389 0.411 19.468 -0.0289 -0.0450 -0.0272 +48890TIP3 H156733 2.321 0.347 19.447 1.1537 -1.1961 -0.4899 +48890TIP3 H256734 2.343 0.480 19.516 -1.8408 0.0459 -1.7504 +48891TIP3 OH256735 0.197 1.114 21.768 -0.4070 -0.0783 0.5575 +48891TIP3 H156736 0.244 1.102 21.685 1.8459 2.1449 1.4142 +48891TIP3 H256737 0.105 1.105 21.743 0.2562 -1.1476 -1.8611 +48892TIP3 OH256738 11.078 8.267 0.856 0.0880 -0.0542 -0.0270 +48892TIP3 H156739 11.093 8.335 0.790 -0.9270 -1.2800 -1.6138 +48892TIP3 H256740 11.166 8.233 0.875 0.3332 -0.5723 -1.8160 +48893TIP3 OH256741 10.197 1.760 0.920 -0.1035 0.4105 -0.1440 +48893TIP3 H156742 10.191 1.778 0.827 -1.2962 0.0224 -0.1685 +48893TIP3 H256743 10.163 1.670 0.929 0.7387 0.1518 0.5675 +48894TIP3 OH256744 0.101 9.410 21.159 0.1474 0.0784 0.3860 +48894TIP3 H156745 0.084 9.434 21.250 2.2992 -1.5637 1.2951 +48894TIP3 H256746 0.024 9.442 21.111 -0.7440 1.5507 2.6429 +48895TIP3 OH256747 2.446 2.160 2.867 -0.1847 -0.3883 0.0144 +48895TIP3 H156748 2.362 2.137 2.828 -0.8538 -0.3106 1.3532 +48895TIP3 H256749 2.425 2.229 2.931 1.0274 0.2767 -0.2704 +48896TIP3 OH256750 6.652 0.498 20.114 -0.5578 -0.1419 0.0415 +48896TIP3 H156751 6.578 0.543 20.074 1.3422 2.9347 -0.2810 +48896TIP3 H256752 6.656 0.531 20.204 1.7730 1.6812 -0.6373 +48897TIP3 OH256753 8.678 0.215 21.580 0.0119 0.1384 0.0204 +48897TIP3 H156754 8.724 0.143 21.622 0.5101 0.6318 0.3397 +48897TIP3 H256755 8.744 0.284 21.570 -0.2799 0.3048 -0.9071 +48898TIP3 OH256756 4.008 8.496 19.724 -0.8394 -0.1984 0.3264 +48898TIP3 H156757 3.978 8.422 19.777 -3.4416 0.6348 0.1699 +48898TIP3 H256758 4.015 8.568 19.786 1.7567 -0.4868 0.4913 +48899TIP3 OH256759 0.060 6.183 0.470 0.3669 -0.3254 0.2512 +48899TIP3 H156760 0.043 6.182 0.564 -0.8206 1.5536 0.1270 +48899TIP3 H256761 -0.027 6.187 0.430 0.8297 2.6265 -0.7362 +48900TIP3 OH256762 8.828 2.540 21.399 0.2159 0.4667 0.0818 +48900TIP3 H156763 8.852 2.552 21.491 -0.8101 0.3122 0.3865 +48900TIP3 H256764 8.910 2.549 21.351 0.6695 1.1531 0.9588 +48901TIP3 OH256765 2.068 1.127 22.082 0.5114 -0.4005 -0.1318 +48901TIP3 H156766 2.106 1.117 21.995 0.0800 -1.1419 -0.2444 +48901TIP3 H256767 2.019 1.209 22.078 1.6716 0.3048 -0.1318 +48902TIP3 OH256768 11.119 6.524 20.612 0.2070 -0.0104 -0.0105 +48902TIP3 H156769 11.139 6.463 20.541 -0.2099 -0.7936 0.5264 +48902TIP3 H256770 11.178 6.598 20.598 0.2786 -0.2554 -1.0393 +48903TIP3 OH256771 3.160 8.139 22.291 -0.5725 -0.7211 -0.0755 +48903TIP3 H156772 3.081 8.086 22.286 -0.3341 -1.1461 0.4754 +48903TIP3 H256773 3.216 8.105 22.220 -0.5264 -1.0392 0.1092 +48904TIP3 OH256774 10.230 1.727 2.004 0.1272 -0.1349 -0.8320 +48904TIP3 H156775 10.221 1.704 2.096 0.5774 -1.0820 -1.0098 +48904TIP3 H256776 10.186 1.812 1.995 -0.2581 -0.2241 0.1662 +48905TIP3 OH256777 3.410 0.250 21.970 0.4321 -0.3615 -0.1634 +48905TIP3 H156778 3.506 0.245 21.973 0.4268 -0.2434 0.2311 +48905TIP3 H256779 3.381 0.159 21.975 0.5525 -0.5364 -1.8587 +48906TIP3 OH256780 5.993 5.542 3.914 -0.2915 -0.2203 0.2788 +48906TIP3 H156781 5.936 5.515 3.987 0.7097 -0.7325 0.9034 +48906TIP3 H256782 5.952 5.621 3.879 -1.7261 -0.9232 0.2938 +48907TIP3 OH256783 9.947 5.744 22.313 0.2733 0.3685 0.0544 +48907TIP3 H156784 9.901 5.827 22.324 0.9366 0.7145 0.2781 +48907TIP3 H256785 9.981 5.723 22.400 0.4780 0.0857 -0.0928 +48908TIP3 OH256786 5.283 8.885 19.404 -0.1610 0.0427 -0.1091 +48908TIP3 H156787 5.347 8.882 19.333 0.0006 0.3039 0.0241 +48908TIP3 H256788 5.213 8.941 19.370 0.1214 0.5328 0.1008 +48909TIP3 OH256789 5.464 10.341 3.413 -0.2949 -0.0834 -0.0621 +48909TIP3 H156790 5.459 10.362 3.320 -0.8787 3.6307 0.6362 +48909TIP3 H256791 5.394 10.277 3.427 -0.2320 -0.6831 -2.1340 +48910TIP3 OH256792 6.570 11.188 2.258 -0.3218 -0.2872 -0.1706 +48910TIP3 H156793 6.578 11.248 2.185 -0.5824 1.1169 0.9211 +48910TIP3 H256794 6.645 11.208 2.314 -2.0911 1.2757 1.7750 +48911TIP3 OH256795 8.804 7.166 18.769 0.3345 0.4058 0.7557 +48911TIP3 H156796 8.784 7.097 18.833 1.6477 -1.7843 -1.0037 +48911TIP3 H256797 8.882 7.209 18.805 0.1061 0.2877 1.4064 +48912TIP3 OH256798 1.696 6.925 1.764 0.1646 -0.2809 -0.1416 +48912TIP3 H156799 1.703 6.852 1.702 0.6423 0.5266 -1.0715 +48912TIP3 H256800 1.603 6.945 1.767 0.3380 1.4374 -2.7867 +48913TIP3 OH256801 5.875 10.618 2.031 0.2212 -0.0757 -0.2542 +48913TIP3 H156802 5.787 10.627 2.066 -0.0025 -1.6033 -0.3670 +48913TIP3 H256803 5.908 10.708 2.026 -1.4650 0.5599 -0.5873 +48914TIP3 OH256804 11.176 6.920 1.026 0.1193 0.0804 -0.4213 +48914TIP3 H156805 11.240 6.891 1.091 0.6212 0.1417 -0.8797 +48914TIP3 H256806 11.157 6.842 0.973 1.1652 0.4717 -1.3993 +48915TIP3 OH256807 9.727 8.841 1.609 -0.1611 -0.2949 -0.0140 +48915TIP3 H156808 9.658 8.887 1.657 0.6324 -1.0763 1.9807 +48915TIP3 H256809 9.797 8.906 1.600 0.2346 -0.5380 1.1647 +48916TIP3 OH256810 5.431 5.829 3.006 0.1693 0.2314 0.5016 +48916TIP3 H156811 5.496 5.836 2.936 0.2473 -0.5490 0.4923 +48916TIP3 H256812 5.385 5.913 3.004 -0.3783 -0.0834 -1.0202 +48917TIP3 OH256813 8.073 8.424 20.814 -0.4813 0.3444 -0.2410 +48917TIP3 H156814 8.137 8.367 20.855 -1.1850 -0.1221 0.2358 +48917TIP3 H256815 8.002 8.431 20.878 -0.6350 1.3511 -0.4949 +48918TIP3 OH256816 9.856 1.749 1.005 0.1952 0.1066 -0.2835 +48918TIP3 H156817 9.865 1.815 0.936 0.9310 0.1927 -0.1133 +48918TIP3 H256818 9.881 1.794 1.085 -0.1404 -0.1445 -0.0322 +48919TIP3 OH256819 6.070 8.644 3.712 0.5756 -0.1578 0.0624 +48919TIP3 H156820 5.976 8.635 3.695 0.7045 1.1143 -1.6223 +48919TIP3 H256821 6.111 8.618 3.629 1.6077 0.9154 0.2095 +48920TIP3 OH256822 4.868 3.118 22.322 0.6681 -0.2083 0.2760 +48920TIP3 H156823 4.814 3.126 22.400 -1.2660 -3.0575 -0.5825 +48920TIP3 H256824 4.831 3.181 22.260 1.4278 1.1851 1.1931 +48921TIP3 OH256825 5.187 10.262 19.420 0.2852 0.2917 -0.0966 +48921TIP3 H156826 5.252 10.200 19.389 -0.2224 -0.0227 -0.5444 +48921TIP3 H256827 5.103 10.218 19.407 -0.1223 1.2745 -0.9466 +48922TIP3 OH256828 5.735 3.026 1.797 -0.3487 -0.7476 0.7570 +48922TIP3 H156829 5.809 3.084 1.815 1.2955 -2.1582 -1.0923 +48922TIP3 H256830 5.771 2.938 1.804 -2.0366 -1.5032 0.4706 +48923TIP3 OH256831 5.848 10.662 2.836 -0.6186 0.4952 -0.4340 +48923TIP3 H156832 5.797 10.653 2.916 0.2130 0.2660 0.0904 +48923TIP3 H256833 5.886 10.750 2.841 0.6173 -0.0504 0.1640 +48924TIP3 OH256834 0.707 10.997 2.116 0.0952 0.0879 -0.7326 +48924TIP3 H156835 0.770 11.051 2.164 1.0073 0.1524 -1.9370 +48924TIP3 H256836 0.749 10.912 2.108 -0.5993 -0.3004 -0.3165 +48925TIP3 OH256837 11.024 10.609 20.323 0.0590 0.5125 -0.2061 +48925TIP3 H156838 11.084 10.590 20.251 2.5668 0.2107 1.7961 +48925TIP3 H256839 10.965 10.676 20.289 -0.3652 -1.1932 -3.1894 +48926TIP3 OH256840 4.610 2.270 2.770 0.2627 0.2353 -0.3014 +48926TIP3 H156841 4.529 2.236 2.807 -0.1338 2.6464 1.2806 +48926TIP3 H256842 4.621 2.223 2.687 -2.4468 -0.5057 -0.3164 +48927TIP3 OH256843 11.120 9.044 19.835 -0.7247 0.1498 -0.2449 +48927TIP3 H156844 11.177 8.968 19.822 -2.0845 -0.8728 -0.5077 +48927TIP3 H256845 11.032 9.006 19.842 -1.2832 1.6118 0.9400 +48928TIP3 OH256846 1.145 0.884 0.407 0.1319 0.0570 -0.1660 +48928TIP3 H156847 1.123 0.880 0.314 2.6988 -1.8539 -0.8205 +48928TIP3 H256848 1.202 0.960 0.416 -0.9677 0.8777 0.1194 +48929TIP3 OH256849 5.138 7.649 21.723 0.0055 0.2739 0.5355 +48929TIP3 H156850 5.159 7.570 21.772 1.6750 0.0696 -0.4213 +48929TIP3 H256851 5.072 7.621 21.659 2.5521 -1.1738 -1.6988 +48930TIP3 OH256852 10.930 1.457 3.371 0.3141 0.3271 0.7157 +48930TIP3 H156853 10.879 1.521 3.322 3.0326 0.8985 -1.6169 +48930TIP3 H256854 10.970 1.402 3.304 0.8155 -1.6490 2.5213 +48931TIP3 OH256855 9.475 6.753 21.711 0.1324 -0.0602 -0.2201 +48931TIP3 H156856 9.545 6.742 21.647 0.1303 -2.1051 0.0748 +48931TIP3 H256857 9.395 6.732 21.663 0.0995 -1.2888 0.3415 +48932TIP3 OH256858 0.949 7.916 20.205 -0.3205 0.6629 0.7226 +48932TIP3 H156859 0.998 7.901 20.286 -0.2893 1.4099 0.8449 +48932TIP3 H256860 1.010 7.961 20.147 -0.5190 0.6236 0.4795 +48933TIP3 OH256861 10.081 2.412 0.173 -0.0419 -0.2247 -0.1325 +48933TIP3 H156862 10.019 2.362 0.120 -0.5895 -0.8383 1.0324 +48933TIP3 H256863 10.158 2.421 0.118 0.0001 -2.1957 -0.4782 +48934TIP3 OH256864 5.119 6.973 22.173 -0.2008 -0.5109 -0.0735 +48934TIP3 H156865 5.212 6.991 22.188 -0.1795 -1.6681 1.4171 +48934TIP3 H256866 5.118 6.929 22.087 0.5021 0.2754 -0.5049 +48935TIP3 OH256867 8.012 4.777 20.973 0.7097 -0.1664 0.1491 +48935TIP3 H156868 8.070 4.808 21.043 0.4559 -1.8205 1.1542 +48935TIP3 H256869 8.031 4.683 20.967 0.4883 -0.1192 -1.8049 +48936TIP3 OH256870 1.259 9.220 22.471 -0.0827 0.1187 -0.0954 +48936TIP3 H156871 1.285 9.146 22.416 -0.0343 0.7474 -0.9375 +48936TIP3 H256872 1.264 9.296 22.413 -0.8171 0.6868 0.5646 +48937TIP3 OH256873 7.114 8.824 22.165 -0.0352 0.2465 -0.5278 +48937TIP3 H156874 7.113 8.763 22.239 -0.1995 0.9000 0.0108 +48937TIP3 H256875 7.028 8.816 22.125 -0.2284 0.4813 -0.1612 +48938TIP3 OH256876 3.526 4.452 19.540 0.2645 -0.3174 -0.2099 +48938TIP3 H156877 3.482 4.369 19.521 1.4840 -0.9036 -0.5309 +48938TIP3 H256878 3.466 4.519 19.507 0.1512 -1.1469 -1.7470 +48939TIP3 OH256879 0.995 7.774 2.682 0.7146 -0.2226 0.0269 +48939TIP3 H156880 0.956 7.709 2.624 2.3731 -0.7371 -0.5469 +48939TIP3 H256881 1.089 7.757 2.680 1.4912 3.2756 -1.6141 +48940TIP3 OH256882 1.605 3.687 18.688 -0.3468 0.0977 -0.2024 +48940TIP3 H156883 1.588 3.630 18.613 1.4957 0.6531 -1.0959 +48940TIP3 H256884 1.591 3.776 18.654 -0.0869 0.3239 0.2787 +48941TIP3 OH256885 11.394 7.023 20.581 -0.5734 -0.3517 0.2400 +48941TIP3 H156886 11.485 7.051 20.570 -0.7798 -0.3841 -1.9954 +48941TIP3 H256887 11.375 7.040 20.673 1.9240 -1.0847 0.9789 +48942TIP3 OH256888 8.247 2.514 19.069 0.6711 -0.1609 -0.0074 +48942TIP3 H156889 8.190 2.450 19.026 1.8538 -0.4974 -1.1499 +48942TIP3 H256890 8.327 2.514 19.016 1.0752 1.5594 0.5400 +48943TIP3 OH256891 3.243 1.823 0.674 -0.0874 0.3684 -0.1043 +48943TIP3 H156892 3.234 1.878 0.752 -0.9367 -2.5273 2.0165 +48943TIP3 H256893 3.165 1.843 0.622 -0.0324 1.6459 0.2785 +48944TIP3 OH256894 3.260 3.995 1.881 -0.0222 -0.4284 0.0234 +48944TIP3 H156895 3.243 3.915 1.830 -0.1396 -0.8697 0.7479 +48944TIP3 H256896 3.293 3.963 1.965 2.0638 0.3278 -0.4364 +48945TIP3 OH256897 3.592 1.246 2.946 -0.3903 0.2183 -0.2335 +48945TIP3 H156898 3.581 1.237 3.041 0.4878 2.3649 0.1300 +48945TIP3 H256899 3.667 1.191 2.925 -1.3465 -1.2502 0.0804 +48946TIP3 OH256900 7.693 11.389 2.531 0.7645 -0.2575 0.1268 +48946TIP3 H156901 7.729 11.311 2.490 0.9142 -0.7094 1.0909 +48946TIP3 H256902 7.768 11.434 2.569 0.4377 -0.7558 1.4004 +48947TIP3 OH256903 9.391 0.687 21.507 -0.0493 0.1596 0.2669 +48947TIP3 H156904 9.393 0.614 21.445 -2.6879 0.6101 -0.5120 +48947TIP3 H256905 9.477 0.727 21.501 0.3182 -0.8204 -1.8924 +48948TIP3 OH256906 3.814 2.744 2.621 -0.0271 -0.1620 -0.5333 +48948TIP3 H156907 3.849 2.684 2.555 0.7259 0.0128 -0.3018 +48948TIP3 H256908 3.743 2.791 2.577 1.5811 1.2025 -1.7773 +48949TIP3 OH256909 11.271 0.597 2.272 0.1721 -0.1389 0.3059 +48949TIP3 H156910 11.349 0.591 2.328 0.6042 0.2735 -0.2361 +48949TIP3 H256911 11.303 0.639 2.192 -0.8057 0.9212 0.4484 +48950TIP3 OH256912 4.921 9.710 1.424 0.2917 0.2296 0.1438 +48950TIP3 H156913 4.851 9.656 1.386 0.1394 -0.1207 0.9078 +48950TIP3 H256914 5.002 9.671 1.391 0.1745 2.3140 -3.0796 +48951TIP3 OH256915 1.072 7.605 1.313 -0.2532 0.2124 0.2050 +48951TIP3 H156916 1.150 7.589 1.367 -0.4446 1.0683 0.7553 +48951TIP3 H256917 1.103 7.657 1.240 -0.0101 -0.8749 -0.4930 +48952TIP3 OH256918 5.817 5.777 20.247 0.2425 -0.0852 -0.2068 +48952TIP3 H156919 5.906 5.807 20.232 0.1278 -0.0286 -0.7695 +48952TIP3 H256920 5.763 5.856 20.239 0.0541 -0.2575 -0.6851 +48953TIP3 OH256921 9.660 4.728 21.510 0.2139 0.2764 -0.4132 +48953TIP3 H156922 9.720 4.802 21.520 0.2032 0.0823 1.3449 +48953TIP3 H256923 9.667 4.704 21.418 1.1018 1.7154 -0.7552 +48954TIP3 OH256924 1.978 2.029 2.238 0.6800 0.1755 0.7155 +48954TIP3 H156925 2.051 2.063 2.291 -0.2636 -1.3783 3.1709 +48954TIP3 H256926 1.970 1.938 2.264 -0.6140 -0.3686 -1.3570 +48955TIP3 OH256927 2.474 10.782 0.358 0.0432 0.1196 -0.3662 +48955TIP3 H156928 2.547 10.839 0.332 -0.9168 1.2694 -0.6306 +48955TIP3 H256929 2.442 10.745 0.275 -0.4520 0.5989 -0.3941 +48956TIP3 OH256930 1.463 9.009 22.111 0.3795 -0.0226 0.3638 +48956TIP3 H156931 1.507 9.094 22.106 0.3033 0.0173 0.3458 +48956TIP3 H256932 1.519 8.949 22.062 0.6060 -0.0577 0.6671 +48957TIP3 OH256933 7.275 1.172 22.314 -0.2243 -0.2632 -0.0364 +48957TIP3 H156934 7.313 1.225 22.244 -2.0345 0.5785 -0.4396 +48957TIP3 H256935 7.260 1.234 22.385 -1.8790 -0.2802 -0.3266 +48958TIP3 OH256936 0.210 10.135 20.350 0.0828 0.5077 0.1247 +48958TIP3 H156937 0.300 10.112 20.328 -0.2658 1.3790 -2.5861 +48958TIP3 H256938 0.218 10.191 20.427 1.8691 0.6399 -0.1166 +48959TIP3 OH256939 2.294 7.119 0.918 -0.2682 -0.0967 0.2346 +48959TIP3 H156940 2.219 7.062 0.934 -0.0693 -1.3082 -2.4830 +48959TIP3 H256941 2.256 7.203 0.893 -0.7802 -0.6335 -0.8961 +48960TIP3 OH256942 9.220 11.168 2.078 -0.3094 -0.1599 0.3339 +48960TIP3 H156943 9.211 11.136 1.988 -0.2003 -1.5123 0.7691 +48960TIP3 H256944 9.130 11.175 2.110 -0.3291 -0.2947 0.3097 +48961TIP3 OH256945 7.627 7.003 0.407 -0.2811 0.0127 -0.3160 +48961TIP3 H156946 7.715 6.979 0.437 0.0727 2.5158 0.9157 +48961TIP3 H256947 7.631 7.098 0.395 -3.1910 0.4471 1.1831 +48962TIP3 OH256948 1.094 1.041 1.543 0.1141 0.4227 -0.2376 +48962TIP3 H156949 1.158 1.014 1.478 -1.2234 -2.9657 -0.3664 +48962TIP3 H256950 1.013 1.056 1.493 -0.8449 -1.9211 0.4471 +48963TIP3 OH256951 3.045 9.537 19.180 -0.2016 -0.1161 0.0044 +48963TIP3 H156952 3.080 9.610 19.231 1.5231 -1.2494 0.5129 +48963TIP3 H256953 2.955 9.526 19.211 0.3069 0.2403 1.6573 +48964TIP3 OH256954 8.555 6.414 20.059 -0.0916 -0.1610 0.4095 +48964TIP3 H156955 8.615 6.353 20.017 -1.3860 -1.7492 0.7418 +48964TIP3 H256956 8.529 6.474 19.990 1.5880 0.3399 0.1911 +48965TIP3 OH256957 2.837 3.019 20.097 0.0646 0.3164 -0.3874 +48965TIP3 H156958 2.919 3.013 20.146 -0.3802 2.2672 0.6715 +48965TIP3 H256959 2.815 3.112 20.097 -1.8046 -0.0809 -1.2235 +48966TIP3 OH256960 2.262 8.792 20.983 0.1528 -0.2025 0.0171 +48966TIP3 H156961 2.209 8.723 21.024 0.1456 -2.0996 -2.8362 +48966TIP3 H256962 2.352 8.773 21.010 -0.0683 -0.0724 0.8648 +48967TIP3 OH256963 3.506 2.835 20.659 -0.0888 -0.5401 0.0262 +48967TIP3 H156964 3.531 2.752 20.618 -0.7300 -1.9149 2.2157 +48967TIP3 H256965 3.411 2.829 20.670 0.1752 -1.0475 3.0569 +48968TIP3 OH256966 6.620 6.579 21.184 0.4379 -0.7444 -0.9053 +48968TIP3 H156967 6.575 6.621 21.257 2.1404 1.3304 -0.9502 +48968TIP3 H256968 6.554 6.520 21.146 -0.6857 -1.4529 1.8596 +48969TIP3 OH256969 8.948 2.122 3.072 0.3638 0.1392 0.3783 +48969TIP3 H156970 8.994 2.181 3.012 0.0794 -0.4334 -0.4121 +48969TIP3 H256971 8.931 2.175 3.150 0.5635 0.9473 -0.1237 +48970TIP3 OH256972 2.274 7.541 20.264 -0.8988 -0.4837 0.3900 +48970TIP3 H156973 2.328 7.604 20.311 0.9900 -0.6601 -1.3895 +48970TIP3 H256974 2.186 7.555 20.297 0.1295 0.1426 3.0971 +48971TIP3 OH256975 8.776 1.084 19.392 -0.4255 0.3834 -0.2605 +48971TIP3 H156976 8.823 1.021 19.446 -1.8645 -1.0018 -0.5399 +48971TIP3 H256977 8.772 1.044 19.305 1.6730 2.4804 -1.4332 +48972TIP3 OH256978 10.695 1.461 21.779 -0.4651 0.2305 -0.3220 +48972TIP3 H156979 10.645 1.390 21.741 -0.9324 0.8568 -0.9074 +48972TIP3 H256980 10.753 1.419 21.842 -1.1123 -0.6046 -0.2625 +48973TIP3 OH256981 3.364 5.981 20.160 0.4731 -0.6977 0.2895 +48973TIP3 H156982 3.368 5.885 20.157 0.8658 -0.8213 2.7821 +48973TIP3 H256983 3.452 6.007 20.189 0.5935 0.5005 -1.0383 +48974TIP3 OH256984 3.976 2.387 22.375 0.0655 0.0436 -0.1006 +48974TIP3 H156985 3.911 2.317 22.365 -0.8647 0.9535 -0.5784 +48974TIP3 H256986 3.964 2.442 22.298 1.5903 0.0994 -0.3350 +48975TIP3 OH256987 7.601 8.873 3.263 -0.1910 -0.1952 -0.4716 +48975TIP3 H156988 7.611 8.829 3.347 0.4675 0.6014 -0.1241 +48975TIP3 H256989 7.519 8.921 3.270 -1.0705 -1.5641 -0.9612 +48976TIP3 OH256990 6.947 10.172 19.204 -0.5464 -0.1067 -0.3885 +48976TIP3 H156991 6.919 10.117 19.277 2.1338 -1.6907 -0.4284 +48976TIP3 H256992 6.873 10.231 19.189 -2.4510 -1.8277 1.5048 +48977TIP3 OH256993 5.808 1.665 2.812 -0.3280 -0.1718 0.8150 +48977TIP3 H156994 5.841 1.578 2.789 1.3640 1.1157 -2.3186 +48977TIP3 H256995 5.727 1.673 2.761 1.0051 0.9980 -1.2905 +48978TIP3 OH256996 7.794 0.182 2.404 -0.3885 -0.5417 -0.1158 +48978TIP3 H156997 7.864 0.236 2.440 -0.9008 0.2253 -0.2274 +48978TIP3 H256998 7.839 0.117 2.350 0.2527 -0.2087 0.0022 +48979TIP3 OH256999 1.272 7.252 3.137 -0.3494 -0.2072 0.5610 +48979TIP3 H157000 1.258 7.191 3.210 3.0257 -1.3868 0.3927 +48979TIP3 H257001 1.271 7.197 3.059 0.1281 0.3529 0.1494 +48980TIP3 OH257002 6.575 8.711 2.815 -0.3695 0.6538 -0.1665 +48980TIP3 H157003 6.643 8.778 2.815 1.0436 -0.6846 1.3123 +48980TIP3 H257004 6.591 8.661 2.735 1.1023 -0.2830 0.6753 +48981TIP3 OH257005 10.953 2.923 2.325 0.0856 -0.0963 0.3221 +48981TIP3 H157006 10.995 2.838 2.339 0.0271 -0.1630 0.0915 +48981TIP3 H257007 11.020 2.976 2.281 0.3384 0.1776 1.0227 +48982TIP3 OH257008 10.560 1.301 21.615 0.5522 -0.0045 0.5802 +48982TIP3 H157009 10.469 1.282 21.592 0.3148 1.1489 0.5103 +48982TIP3 H257010 10.600 1.330 21.533 0.6865 0.5252 0.8271 +48983TIP3 OH257011 5.714 8.485 0.366 0.0315 0.1450 -0.1995 +48983TIP3 H157012 5.719 8.510 0.459 1.1671 1.7816 -0.6454 +48983TIP3 H257013 5.673 8.560 0.323 1.0200 0.1316 -1.2261 +48984TIP3 OH257014 10.149 0.044 18.789 0.5713 -0.5140 0.0725 +48984TIP3 H157015 10.091 0.078 18.857 2.0341 -0.7085 1.4756 +48984TIP3 H257016 10.096 -0.020 18.742 -1.0084 0.8494 -0.1125 +48985TIP3 OH257017 7.682 10.659 1.698 -0.0750 0.4438 0.9198 +48985TIP3 H157018 7.716 10.684 1.612 -0.6092 0.5681 0.7463 +48985TIP3 H257019 7.759 10.624 1.744 -0.1462 -1.5177 -0.3091 +48986TIP3 OH257020 9.025 8.073 3.853 -0.5480 -0.9519 -0.5769 +48986TIP3 H157021 8.964 8.146 3.855 0.5748 0.0117 1.2981 +48986TIP3 H257022 9.081 8.091 3.777 -1.4078 -0.8624 -1.2027 +48987TIP3 OH257023 5.830 5.822 2.532 -1.0035 -0.1951 0.0700 +48987TIP3 H157024 5.766 5.882 2.496 1.1524 1.6806 -0.8996 +48987TIP3 H257025 5.879 5.790 2.456 -0.0550 -0.6609 0.8490 +48988TIP3 OH257026 1.621 10.541 19.860 -0.0153 -0.6764 0.0120 +48988TIP3 H157027 1.574 10.608 19.810 0.7898 -0.9456 -1.1531 +48988TIP3 H257028 1.711 10.572 19.864 0.2708 -1.4516 -0.1475 +48989TIP3 OH257029 1.673 6.029 2.019 0.2562 -0.1468 0.6141 +48989TIP3 H157030 1.608 5.967 1.987 -1.4337 1.4085 0.8561 +48989TIP3 H257031 1.740 5.975 2.061 -1.6892 -1.7500 1.7836 +48990TIP3 OH257032 5.966 6.568 2.507 -0.0725 0.7980 -0.3428 +48990TIP3 H157033 5.888 6.582 2.454 -0.5857 -0.5508 0.0157 +48990TIP3 H257034 5.976 6.649 2.558 -0.8549 1.2333 -0.8672 +48991TIP3 OH257035 2.663 4.177 22.144 0.0399 -0.3722 -0.3710 +48991TIP3 H157036 2.638 4.269 22.156 -0.0444 -0.4388 -0.0228 +48991TIP3 H257037 2.749 4.171 22.185 0.2679 -0.3337 -0.8391 +48992TIP3 OH257038 1.217 5.395 20.921 0.3881 -0.1880 0.1618 +48992TIP3 H157039 1.175 5.375 21.005 -0.7934 -1.1263 -0.6211 +48992TIP3 H257040 1.157 5.360 20.855 1.4441 0.2562 -1.0775 +48993TIP3 OH257041 11.371 4.852 3.735 -0.6234 0.4730 0.2275 +48993TIP3 H157042 11.296 4.901 3.703 -0.7956 0.8122 1.1176 +48993TIP3 H257043 11.334 4.774 3.776 -0.2983 -0.9274 -2.0223 +48994TIP3 OH257044 4.683 0.379 22.273 0.1528 0.1771 0.1922 +48994TIP3 H157045 4.596 0.341 22.281 -1.1351 2.7595 -0.5250 +48994TIP3 H257046 4.684 0.451 22.336 1.0935 1.3016 -1.0576 +48995TIP3 OH257047 4.110 0.879 3.117 -0.2623 -0.1260 -0.2181 +48995TIP3 H157048 4.180 0.939 3.143 -2.0894 1.0940 2.2882 +48995TIP3 H257049 4.131 0.796 3.161 0.3684 -0.2318 -0.7111 +48996TIP3 OH257050 4.287 6.576 20.180 -0.0705 0.1724 -0.0512 +48996TIP3 H157051 4.243 6.600 20.098 -1.0442 1.7749 0.8923 +48996TIP3 H257052 4.370 6.623 20.177 0.7923 -1.3141 -0.9494 +48997TIP3 OH257053 4.498 8.667 19.929 0.5498 -0.0654 0.5176 +48997TIP3 H157054 4.577 8.644 19.880 0.4205 0.9517 -0.1820 +48997TIP3 H257055 4.467 8.748 19.890 -0.6548 -0.2581 1.0127 +48998TIP3 OH257056 6.050 0.636 19.178 0.3075 0.2904 -0.0800 +48998TIP3 H157057 6.064 0.549 19.140 -0.3941 -0.6771 1.7940 +48998TIP3 H257058 5.960 0.658 19.155 0.5056 0.5657 -0.6092 +48999TIP3 OH257059 7.621 6.316 0.245 -0.2796 -0.0773 0.0972 +48999TIP3 H157060 7.595 6.394 0.293 -0.1780 -1.4747 2.6015 +48999TIP3 H257061 7.708 6.295 0.279 -0.6594 -1.7314 0.1648 +49000TIP3 OH257062 0.911 6.973 21.781 -0.6178 -0.4912 0.5079 +49000TIP3 H157063 0.961 6.963 21.862 0.0468 -1.9993 -0.0486 +49000TIP3 H257064 0.955 7.044 21.734 -1.4240 0.8599 1.7436 +49001TIP3 OH257065 10.207 9.049 20.029 0.4856 0.2284 -0.2289 +49001TIP3 H157066 10.278 9.081 20.084 0.2521 -0.2565 0.3539 +49001TIP3 H257067 10.225 9.088 19.943 2.9928 -2.0368 -0.8381 +49002TIP3 OH257068 11.399 10.775 20.046 -0.2204 0.5466 -0.4947 +49002TIP3 H157069 11.335 10.819 19.990 -0.9835 -1.6838 -1.4848 +49002TIP3 H257070 11.484 10.792 20.004 -0.7594 -0.9347 -2.3184 +49003TIP3 OH257071 10.452 4.673 22.179 -0.5653 -0.1085 0.4838 +49003TIP3 H157072 10.418 4.693 22.092 -1.7596 0.0130 0.9572 +49003TIP3 H257073 10.541 4.706 22.179 -0.5866 -0.0262 -0.6614 +49004TIP3 OH257074 5.750 2.186 22.314 -0.0950 0.3497 0.3717 +49004TIP3 H157075 5.788 2.264 22.355 -2.1536 1.4737 0.2901 +49004TIP3 H257076 5.804 2.171 22.237 -0.3774 2.5129 -0.3330 +49005TIP3 OH257077 8.878 5.047 20.692 0.1661 -0.1817 -0.0732 +49005TIP3 H157078 8.928 4.968 20.669 1.3441 0.7722 -0.9712 +49005TIP3 H257079 8.914 5.115 20.635 -3.0782 0.3250 -1.7606 +49006TIP3 OH257080 2.832 2.640 22.266 0.1808 0.1112 -0.6290 +49006TIP3 H157081 2.767 2.694 22.311 0.9535 0.2217 0.3878 +49006TIP3 H257082 2.915 2.662 22.308 0.4407 -2.3567 0.3184 +49007TIP3 OH257083 10.937 7.357 2.904 0.2183 0.9594 -0.0672 +49007TIP3 H157084 10.997 7.431 2.893 -0.0368 1.3819 1.2966 +49007TIP3 H257085 10.984 7.282 2.866 0.5963 1.7375 -1.2004 +49008TIP3 OH257086 7.129 5.160 21.893 0.2653 -0.3611 -0.3331 +49008TIP3 H157087 7.139 5.252 21.872 0.1605 0.1976 1.8559 +49008TIP3 H257088 7.134 5.156 21.989 2.6690 -2.8900 -0.4213 +49009TIP3 OH257089 3.373 5.450 0.325 -0.5444 -0.3116 -0.2711 +49009TIP3 H157090 3.414 5.524 0.280 1.2959 -1.4434 -0.5841 +49009TIP3 H257091 3.310 5.416 0.262 1.2878 -1.2557 -1.7196 +49010TIP3 OH257092 1.258 11.284 0.007 -0.2655 0.5952 0.2491 +49010TIP3 H157093 1.256 11.352 0.074 -0.7407 -0.7693 1.6974 +49010TIP3 H257094 1.167 11.254 0.001 0.2427 -1.3688 1.2832 +49011TIP3 OH257095 10.581 9.190 0.152 -0.0501 0.4020 0.0645 +49011TIP3 H157096 10.639 9.266 0.150 -1.8604 1.8791 0.7397 +49011TIP3 H257097 10.506 9.215 0.098 -0.3928 -1.2081 -0.2850 +49012TIP3 OH257098 3.784 7.843 0.802 0.5724 0.6318 -0.4296 +49012TIP3 H157099 3.698 7.853 0.760 -0.4751 -0.4202 1.3340 +49012TIP3 H257100 3.795 7.924 0.852 -0.7644 -0.3541 1.5877 +49013TIP3 OH257101 0.658 10.618 18.508 -0.1614 0.1361 -0.2948 +49013TIP3 H157102 0.680 10.708 18.529 2.2913 -0.2349 -0.9485 +49013TIP3 H257103 0.713 10.565 18.567 -2.6570 -1.0343 1.1920 +49014TIP3 OH257104 10.540 3.813 22.286 -0.0085 0.4718 -0.1444 +49014TIP3 H157105 10.581 3.748 22.343 0.0595 0.6190 -0.0189 +49014TIP3 H257106 10.608 3.835 22.222 -0.3769 -0.3333 -0.8245 +49015TIP3 OH257107 3.946 8.560 1.751 0.1360 -0.2635 0.0065 +49015TIP3 H157108 3.995 8.632 1.790 0.0934 0.3028 -0.9442 +49015TIP3 H257109 3.855 8.579 1.774 0.3953 -1.9731 2.8226 +49016TIP3 OH257110 8.869 6.594 21.346 0.4120 0.1177 1.2630 +49016TIP3 H157111 8.921 6.666 21.310 -0.0335 -0.7056 -1.2759 +49016TIP3 H257112 8.934 6.528 21.372 0.7461 0.5477 1.5226 +49017TIP3 OH257113 1.880 4.523 1.677 0.0414 0.1014 0.3193 +49017TIP3 H157114 1.829 4.476 1.743 -0.0423 -0.3175 -0.0417 +49017TIP3 H257115 1.836 4.608 1.670 -1.9879 -1.0112 -1.5532 +49018TIP3 OH257116 8.101 0.878 21.093 -0.5348 0.4037 -0.2430 +49018TIP3 H157117 8.156 0.829 21.032 -0.7330 -0.3467 0.1688 +49018TIP3 H257118 8.026 0.821 21.109 0.0816 0.0236 1.6329 +49019TIP3 OH257119 1.794 1.086 21.242 0.9479 -0.2238 0.0007 +49019TIP3 H157120 1.845 1.040 21.309 0.4586 -1.5168 -0.4778 +49019TIP3 H257121 1.848 1.082 21.164 1.2649 0.7689 0.1636 +49020TIP3 OH257122 0.360 8.490 1.111 0.4835 -0.0226 0.3992 +49020TIP3 H157123 0.350 8.467 1.019 -0.1632 -0.3930 0.5611 +49020TIP3 H257124 0.435 8.550 1.113 0.3171 0.2103 -0.4011 +49021TIP3 OH257125 6.708 9.568 21.622 0.0687 0.0743 -0.2997 +49021TIP3 H157126 6.738 9.521 21.700 -1.0643 -1.5159 -0.7611 +49021TIP3 H257127 6.694 9.499 21.557 -1.7241 1.0389 -1.0005 +49022TIP3 OH257128 0.930 5.477 20.785 0.6268 0.3243 -0.3601 +49022TIP3 H157129 0.910 5.492 20.877 1.4030 0.1852 -0.1564 +49022TIP3 H257130 0.931 5.381 20.776 -2.1698 0.3026 -1.1558 +49023TIP3 OH257131 8.473 4.976 0.028 -0.1362 -0.3113 0.4168 +49023TIP3 H157132 8.511 4.910 0.086 -1.9719 -0.8388 1.0824 +49023TIP3 H257133 8.544 4.997 -0.033 1.6541 -0.2225 2.4019 +49024TIP3 OH257134 8.999 3.544 19.082 0.0401 0.3259 -0.5398 +49024TIP3 H157135 8.959 3.494 19.012 0.2081 -0.2170 -0.2541 +49024TIP3 H257136 8.931 3.550 19.149 1.4363 -3.8661 1.6158 +49025TIP3 OH257137 3.423 7.179 21.597 -0.2362 -0.1064 0.3429 +49025TIP3 H157138 3.443 7.208 21.686 -2.0735 -0.8720 1.0667 +49025TIP3 H257139 3.496 7.211 21.544 0.1625 1.6901 1.8569 +49026TIP3 OH257140 8.163 0.315 21.937 -0.4519 -0.0966 0.4570 +49026TIP3 H157141 8.116 0.328 21.855 -1.1585 2.5146 1.1725 +49026TIP3 H257142 8.256 0.313 21.911 -0.7217 -0.7781 -0.5217 +49027TIP3 OH257143 0.662 1.686 2.370 -0.2998 -0.5292 0.3210 +49027TIP3 H157144 0.739 1.629 2.367 0.8039 0.9029 -2.0982 +49027TIP3 H257145 0.608 1.656 2.296 -2.3913 -1.7876 2.2271 +49028TIP3 OH257146 4.726 4.414 2.420 -0.3016 0.4222 -0.5689 +49028TIP3 H157147 4.745 4.500 2.458 -1.4674 -0.0555 1.2078 +49028TIP3 H257148 4.640 4.424 2.379 -0.9448 -0.1509 0.5956 +49029TIP3 OH257149 4.200 9.442 20.664 0.0326 -0.2012 -0.3226 +49029TIP3 H157150 4.124 9.427 20.719 -1.3229 0.8938 -1.8112 +49029TIP3 H257151 4.184 9.391 20.585 1.0675 -0.3083 -0.4885 +49030TIP3 OH257152 0.570 9.069 22.085 0.7557 0.0403 -0.4991 +49030TIP3 H157153 0.646 9.115 22.048 -0.5556 2.5287 -0.3426 +49030TIP3 H257154 0.546 9.121 22.161 -1.0314 -0.7575 -0.4759 +49031TIP3 OH257155 4.123 2.527 0.338 0.1031 0.1220 -0.0389 +49031TIP3 H157156 4.140 2.435 0.355 0.3659 0.1230 -0.2729 +49031TIP3 H257157 4.067 2.556 0.410 1.9960 0.3779 1.4101 +49032TIP3 OH257158 8.779 11.394 2.245 -0.1632 -0.0682 0.4660 +49032TIP3 H157159 8.789 11.455 2.318 -1.9223 -1.0192 1.5689 +49032TIP3 H257160 8.839 11.427 2.178 0.8875 1.3234 2.0077 +49033TIP3 OH257161 7.790 1.875 11.568 0.1580 -0.2370 -0.8732 +49033TIP3 H157162 7.785 1.848 11.660 2.7609 -0.4454 -0.7255 +49033TIP3 H257163 7.805 1.969 11.571 1.4008 -0.4134 -1.0049 +49034TIP3 OH257164 1.324 3.653 1.076 -0.6304 0.1476 -0.5930 +49034TIP3 H157165 1.412 3.646 1.038 0.1498 2.0330 0.7300 +49034TIP3 H257166 1.309 3.567 1.116 0.2044 -0.5178 -1.6430 +49035TIP3 OH257167 9.532 0.197 2.510 0.1571 0.3113 -0.5065 +49035TIP3 H157168 9.509 0.265 2.573 -0.3195 0.2404 -0.5997 +49035TIP3 H257169 9.564 0.246 2.434 -1.3214 0.5010 -1.0395 +49036TIP3 OH257170 2.748 8.025 1.613 0.1943 -0.3838 -0.3301 +49036TIP3 H157171 2.709 8.052 1.696 0.7418 -0.0325 -0.1805 +49036TIP3 H257172 2.822 7.969 1.639 1.6387 1.3611 -0.4787 +49037TIP3 OH257173 6.251 7.524 0.724 -0.5530 0.5908 -0.0457 +49037TIP3 H157174 6.265 7.571 0.642 1.4856 0.5396 0.2176 +49037TIP3 H257175 6.291 7.580 0.791 -0.9253 -0.0395 0.7248 +49038TIP3 OH257176 5.760 3.009 20.135 0.2925 0.4516 0.1814 +49038TIP3 H157177 5.804 3.092 20.120 1.0316 0.1061 0.3828 +49038TIP3 H257178 5.817 2.962 20.196 -0.2138 -0.1220 0.2265 +49039TIP3 OH257179 3.976 6.453 13.218 0.0214 0.1864 0.0821 +49039TIP3 H157180 3.916 6.500 13.160 -0.2417 1.0864 1.0451 +49039TIP3 H257181 4.036 6.408 13.159 0.4315 1.9330 -0.9185 +49040TIP3 OH257182 0.012 1.437 19.397 0.3880 0.4849 -0.0151 +49040TIP3 H157183 -0.046 1.407 19.327 0.3786 0.2664 0.0855 +49040TIP3 H257184 0.068 1.503 19.356 1.1851 -0.4905 -0.5421 +49041TIP3 OH257185 10.994 6.075 19.828 0.4355 -0.0948 -0.4122 +49041TIP3 H157186 11.050 6.063 19.751 1.5272 1.4280 0.1172 +49041TIP3 H257187 11.050 6.052 19.902 -0.8274 -2.2982 -0.0279 +49042TIP3 OH257188 6.610 9.584 2.326 -0.1570 0.7315 0.1694 +49042TIP3 H157189 6.549 9.597 2.253 -0.4178 -1.2616 -0.0086 +49042TIP3 H257190 6.666 9.512 2.299 -0.1748 0.0219 1.8779 +49043TIP3 OH257191 9.920 2.929 20.782 -0.0242 -0.2871 0.5978 +49043TIP3 H157192 9.922 3.018 20.748 1.8099 -0.3438 0.4774 +49043TIP3 H257193 9.866 2.934 20.861 -0.9013 0.6763 -0.0391 +49044TIP3 OH257194 1.111 2.733 0.633 0.3217 -0.0620 -0.5347 +49044TIP3 H157195 1.160 2.676 0.692 -1.6299 1.2805 2.6619 +49044TIP3 H257196 1.034 2.682 0.608 0.9388 -0.4778 -1.6447 +49045TIP3 OH257197 1.546 10.468 21.531 0.0557 -0.4425 -0.2517 +49045TIP3 H157198 1.549 10.373 21.532 0.3621 -0.5640 4.2560 +49045TIP3 H257199 1.507 10.493 21.615 -0.4585 3.4452 -1.4246 +49046TIP3 OH257200 3.123 1.641 20.895 -0.5195 -0.3107 0.2775 +49046TIP3 H157201 3.186 1.569 20.899 -1.7177 -1.3503 1.8727 +49046TIP3 H257202 3.109 1.656 20.802 -1.3194 -3.1610 -0.1583 +49047TIP3 OH257203 2.039 2.593 19.460 0.2776 -0.2480 0.5197 +49047TIP3 H157204 1.985 2.514 19.457 0.7440 -0.5429 -0.8844 +49047TIP3 H257205 2.124 2.565 19.427 0.0851 1.1058 -1.2751 +49048TIP3 OH257206 6.952 2.281 20.586 0.6363 -0.3577 0.3350 +49048TIP3 H157207 7.002 2.200 20.586 -0.2155 -0.9295 -1.3948 +49048TIP3 H257208 6.962 2.316 20.497 -0.5989 0.4055 0.4662 +49049TIP3 OH257209 9.092 0.721 14.492 0.4583 -0.2964 -0.8744 +49049TIP3 H157210 9.098 0.626 14.479 -1.9458 -0.5988 -0.2561 +49049TIP3 H257211 9.072 0.755 14.404 2.3113 -0.2047 -1.2951 +49050TIP3 OH257212 10.969 6.545 2.531 0.2115 0.2200 0.5856 +49050TIP3 H157213 10.926 6.590 2.458 -0.1520 -0.9082 0.0716 +49050TIP3 H257214 10.897 6.505 2.580 0.6187 -1.9674 -0.4643 +49051TIP3 OH257215 2.939 7.996 22.248 -0.0020 -0.3532 -0.2507 +49051TIP3 H157216 2.851 7.965 22.270 0.2781 -2.8686 -2.1729 +49051TIP3 H257217 2.933 8.020 22.155 1.3580 -0.6589 -0.4377 +49052TIP3 OH257218 5.243 1.094 1.305 -0.0848 0.3938 -0.2346 +49052TIP3 H157219 5.276 1.132 1.386 -1.4047 -0.0714 0.5718 +49052TIP3 H257220 5.315 1.041 1.272 0.5156 0.6778 0.5886 +49053TIP3 OH257221 4.106 9.636 0.445 0.5783 0.2152 0.0509 +49053TIP3 H157222 4.187 9.612 0.400 2.0349 0.8174 2.1732 +49053TIP3 H257223 4.079 9.717 0.403 1.1894 0.1263 -0.5422 +49054TIP3 OH257224 0.986 10.465 2.684 -0.6529 0.0485 -0.6314 +49054TIP3 H157225 0.933 10.430 2.755 -0.4455 -1.7122 -1.2862 +49054TIP3 H257226 1.016 10.551 2.715 0.4946 -1.1887 1.9474 +49055TIP3 OH257227 2.024 8.747 3.271 0.0646 -0.0885 -0.0197 +49055TIP3 H157228 1.978 8.701 3.201 0.2654 0.2501 -0.3840 +49055TIP3 H257229 2.077 8.680 3.314 1.4717 0.0183 -1.4568 +49056TIP3 OH257230 10.601 7.670 18.432 -0.1192 -0.0863 0.0772 +49056TIP3 H157231 10.590 7.577 18.415 1.6538 -0.3092 -0.0321 +49056TIP3 H257232 10.578 7.713 18.349 0.4730 -0.5419 -0.3304 +49057TIP3 OH257233 11.563 4.321 21.898 -0.3793 -0.1398 0.2357 +49057TIP3 H157234 11.538 4.412 21.915 0.2687 -0.0373 0.6567 +49057TIP3 H257235 11.590 4.287 21.983 -0.0276 -0.5428 -0.0340 +49058TIP3 OH257236 2.107 1.321 20.432 0.6419 -0.1881 0.0303 +49058TIP3 H157237 2.040 1.305 20.498 -0.4735 1.1692 -0.7152 +49058TIP3 H257238 2.190 1.309 20.479 -0.0985 -1.3597 1.1062 +49059TIP3 OH257239 8.310 1.766 22.347 -0.1756 0.0835 -0.3784 +49059TIP3 H157240 8.405 1.778 22.339 -0.0177 0.2442 1.3717 +49059TIP3 H257241 8.300 1.689 22.402 -1.1057 -0.9103 -1.8684 +49060TIP3 OH257242 6.952 6.179 22.261 -0.3658 0.1671 -0.3368 +49060TIP3 H157243 6.917 6.126 22.189 -0.4492 -0.5093 0.1888 +49060TIP3 H257244 6.912 6.141 22.339 1.4856 -0.5861 0.2935 +49061TIP3 OH257245 0.266 11.460 21.230 -0.4773 -1.1715 -0.2978 +49061TIP3 H157246 0.200 11.527 21.249 -0.2693 -0.2250 -2.4963 +49061TIP3 H257247 0.306 11.490 21.148 2.7898 -1.6389 1.0060 +49062TIP3 OH257248 3.676 6.657 20.463 -0.0903 0.2972 -0.3192 +49062TIP3 H157249 3.656 6.717 20.536 1.3146 1.5274 -0.8870 +49062TIP3 H257250 3.764 6.626 20.481 -0.0873 -0.1216 -1.0165 +49063TIP3 OH257251 7.823 7.749 19.795 -0.8244 -0.3153 0.0761 +49063TIP3 H157252 7.913 7.736 19.765 -0.4281 -0.1933 1.1661 +49063TIP3 H257253 7.805 7.841 19.779 -0.3157 -0.0536 0.9883 +49064TIP3 OH257254 9.078 8.150 19.944 -0.0388 0.1687 -0.1583 +49064TIP3 H157255 9.123 8.077 19.901 -0.7750 0.4566 -1.4903 +49064TIP3 H257256 9.147 8.197 19.991 1.4227 1.3833 -3.2143 +49065TIP3 OH257257 8.393 1.672 2.182 -0.2815 0.8804 0.2713 +49065TIP3 H157258 8.342 1.592 2.180 -0.9963 1.2773 1.5059 +49065TIP3 H257259 8.436 1.676 2.097 1.4952 -1.8949 0.9122 +49066TIP3 OH257260 6.499 2.564 1.336 -0.1750 0.1347 0.4568 +49066TIP3 H157261 6.444 2.513 1.276 -0.9308 -0.3489 1.5299 +49066TIP3 H257262 6.572 2.506 1.357 -0.4561 -0.0964 0.8105 +49067TIP3 OH257263 4.612 0.419 3.075 -0.5355 -0.5626 -0.3512 +49067TIP3 H157264 4.519 0.436 3.088 -0.6652 -2.3562 1.6466 +49067TIP3 H257265 4.631 0.345 3.132 2.1606 -0.1601 -0.5900 +49068TIP3 OH257266 1.834 1.740 0.306 0.3594 -0.2181 0.0053 +49068TIP3 H157267 1.926 1.761 0.288 0.6826 -1.0933 0.5556 +49068TIP3 H257268 1.788 1.823 0.299 1.0633 0.1002 -1.0841 +49069TIP3 OH257269 6.364 2.713 22.153 0.2396 -0.4939 -0.0342 +49069TIP3 H157270 6.348 2.678 22.240 -3.4964 -0.9675 -0.7390 +49069TIP3 H257271 6.419 2.648 22.110 2.8064 0.1199 2.0741 +49070TIP3 OH257272 3.065 9.697 18.423 -0.3400 -0.0739 0.5296 +49070TIP3 H157273 3.060 9.639 18.499 -2.1326 -0.6727 0.0203 +49070TIP3 H257274 3.119 9.650 18.360 0.4173 0.0248 1.1005 +49071TIP3 OH257275 8.340 1.183 0.349 0.0022 -0.1633 0.1960 +49071TIP3 H157276 8.414 1.233 0.313 -0.2813 1.3201 1.5713 +49071TIP3 H257277 8.273 1.186 0.281 -0.0676 1.5364 0.3063 +49072TIP3 OH257278 11.279 3.750 2.053 -0.1563 0.3595 0.5619 +49072TIP3 H157279 11.259 3.671 2.002 0.2416 0.3120 0.4742 +49072TIP3 H257280 11.309 3.717 2.137 -0.9566 0.4411 0.8902 +49073TIP3 OH257281 8.109 0.431 1.996 0.3738 -0.2770 0.7978 +49073TIP3 H157282 8.035 0.469 1.949 0.3881 -0.7412 0.3918 +49073TIP3 H257283 8.180 0.493 1.983 0.9019 -1.2388 -1.3341 +49074TIP3 OH257284 5.258 1.369 0.884 0.2755 0.3310 0.5376 +49074TIP3 H157285 5.348 1.348 0.858 0.0737 1.0486 -0.8188 +49074TIP3 H257286 5.218 1.284 0.901 0.4648 -0.2051 -1.4529 +49075TIP3 OH257287 6.191 10.008 22.437 -0.2196 0.3097 0.3556 +49075TIP3 H157288 6.189 9.985 22.530 1.8994 0.3477 0.4587 +49075TIP3 H257289 6.267 9.962 22.402 -1.6736 -0.7304 -1.6976 +49076TIP3 OH257290 5.787 7.702 19.480 0.3768 -0.3062 0.1011 +49076TIP3 H157291 5.846 7.710 19.555 -1.7768 1.7727 1.7075 +49076TIP3 H257292 5.738 7.784 19.478 -1.8127 -1.5304 -1.7103 +49077TIP3 OH257293 1.607 11.251 1.745 0.1765 0.6686 -0.2560 +49077TIP3 H157294 1.561 11.317 1.692 1.4226 0.8801 -1.1235 +49077TIP3 H257295 1.673 11.302 1.792 1.2709 0.0379 -1.0726 +49078TIP3 OH257296 5.318 9.947 21.562 0.3401 0.4184 -0.1707 +49078TIP3 H157297 5.294 9.871 21.510 -0.4254 0.1466 0.5641 +49078TIP3 H257298 5.258 10.016 21.534 1.0469 0.7676 -0.8522 +49079TIP3 OH257299 0.291 1.460 0.916 -0.8935 -0.0276 -0.1936 +49079TIP3 H157300 0.197 1.446 0.902 -1.5325 2.5332 0.9932 +49079TIP3 H257301 0.301 1.555 0.923 1.6246 -0.2789 0.8559 +49080TIP3 OH257302 6.241 1.117 1.703 -0.4272 -0.0541 0.0855 +49080TIP3 H157303 6.189 1.137 1.781 0.6694 -0.1959 0.8711 +49080TIP3 H257304 6.248 1.200 1.657 0.3343 0.4138 1.0211 +49081TIP3 OH257305 5.321 8.169 0.551 0.6229 -0.3337 -0.1465 +49081TIP3 H157306 5.304 8.091 0.498 -0.7134 1.7558 -3.0783 +49081TIP3 H257307 5.239 8.185 0.597 1.2229 -1.1582 1.2677 +49082TIP3 OH257308 11.252 0.622 20.203 0.2536 0.1027 0.0411 +49082TIP3 H157309 11.235 0.528 20.195 1.8133 -0.2493 0.4450 +49082TIP3 H257310 11.228 0.644 20.293 -0.5125 0.2000 -0.1791 +49083TIP3 OH257311 8.183 0.404 21.074 0.2837 0.7462 0.2060 +49083TIP3 H157312 8.111 0.434 21.018 0.1011 -0.4124 -0.2125 +49083TIP3 H257313 8.151 0.417 21.163 -0.1002 1.0501 0.0289 +49084TIP3 OH257314 1.938 9.002 18.957 -0.7193 -0.3104 0.4741 +49084TIP3 H157315 1.983 9.083 18.981 0.0986 1.2810 -4.9413 +49084TIP3 H257316 2.001 8.933 18.976 0.5143 0.8847 0.9140 +49085TIP3 OH257317 10.796 4.354 20.593 0.2887 0.4928 -0.1429 +49085TIP3 H157318 10.704 4.340 20.615 0.5891 0.5190 1.2406 +49085TIP3 H257319 10.836 4.267 20.595 0.3957 0.5400 -0.2118 +49086TIP3 OH257320 1.082 9.155 0.135 0.0788 -0.0357 0.1828 +49086TIP3 H157321 1.036 9.239 0.146 2.4201 1.0688 2.3303 +49086TIP3 H257322 1.132 9.166 0.054 1.3681 1.2187 1.1020 +49087TIP3 OH257323 8.850 11.214 1.431 -0.0715 -0.1320 -0.1301 +49087TIP3 H157324 8.785 11.180 1.493 -0.9718 -0.2997 -1.1458 +49087TIP3 H257325 8.852 11.149 1.360 0.8504 0.1248 -0.3527 +49088TIP3 OH257326 7.767 7.458 21.159 -0.2528 0.5763 0.2559 +49088TIP3 H157327 7.802 7.400 21.227 -0.2428 -2.2820 -2.0019 +49088TIP3 H257328 7.677 7.475 21.187 -1.1588 -2.7592 -0.1204 +49089TIP3 OH257329 10.669 4.938 0.438 0.6327 -0.2885 0.3460 +49089TIP3 H157330 10.656 4.910 0.348 0.0669 0.4773 0.1838 +49089TIP3 H257331 10.600 4.894 0.487 0.2211 0.2005 0.2136 +49090TIP3 OH257332 1.942 7.654 2.206 0.2124 0.3718 -0.1995 +49090TIP3 H157333 1.981 7.653 2.118 -1.4232 1.4709 -0.9850 +49090TIP3 H257334 2.012 7.688 2.262 0.9777 0.5937 -1.2425 +49091TIP3 OH257335 3.123 9.181 1.136 -0.0833 0.3528 -0.1823 +49091TIP3 H157336 3.049 9.236 1.109 -0.0040 0.2254 -0.6628 +49091TIP3 H257337 3.115 9.102 1.084 -1.5760 -1.1738 2.1729 +49092TIP3 OH257338 1.527 5.342 21.251 -0.0856 0.0355 0.3643 +49092TIP3 H157339 1.568 5.420 21.289 -0.6473 0.7431 -0.4275 +49092TIP3 H257340 1.509 5.285 21.326 -1.2409 1.4125 1.2114 +49093TIP3 OH257341 1.416 7.185 19.749 -0.5419 -0.1578 -0.6601 +49093TIP3 H157342 1.346 7.240 19.784 -0.2800 -0.1801 -0.0805 +49093TIP3 H257343 1.375 7.134 19.680 -1.1991 -0.4666 -0.0540 +49094TIP3 OH257344 5.052 11.476 3.077 -0.2248 -0.1030 0.1478 +49094TIP3 H157345 5.008 11.540 3.134 0.8768 -0.6776 1.7119 +49094TIP3 H257346 4.988 11.457 3.009 -1.0560 1.7141 0.3505 +49095TIP3 OH257347 9.216 10.000 0.361 -0.2592 -0.2450 0.0457 +49095TIP3 H157348 9.308 9.973 0.367 -1.0648 -3.0364 2.1538 +49095TIP3 H257349 9.177 9.938 0.300 -1.3173 -1.1602 1.5905 +49096TIP3 OH257350 3.741 4.456 2.724 -0.4806 -0.2913 0.1286 +49096TIP3 H157351 3.729 4.551 2.725 0.0316 -0.2234 1.2450 +49096TIP3 H257352 3.830 4.443 2.692 -1.0310 -0.4789 -1.3998 +49097TIP3 OH257353 6.468 10.670 0.463 -0.3721 -0.0319 -0.0585 +49097TIP3 H157354 6.518 10.751 0.455 -1.2606 0.4585 -0.7810 +49097TIP3 H257355 6.498 10.617 0.389 -0.2252 -0.1246 0.0668 +49098TIP3 OH257356 0.855 7.767 2.147 -0.5751 -0.3798 0.1689 +49098TIP3 H157357 0.872 7.682 2.105 0.0013 -0.0677 -0.2410 +49098TIP3 H257358 0.795 7.746 2.219 2.0340 -1.6634 2.1579 +49099TIP3 OH257359 0.824 4.136 22.131 0.3659 0.5805 0.0497 +49099TIP3 H157360 0.843 4.044 22.111 -1.0385 0.5626 -1.3654 +49099TIP3 H257361 0.845 4.183 22.050 -2.4484 0.9626 -0.5621 +49100TIP3 OH257362 6.090 6.527 3.214 -0.3461 0.3303 0.4269 +49100TIP3 H157363 6.124 6.437 3.212 0.6574 0.6947 -0.3320 +49100TIP3 H257364 6.086 6.553 3.122 3.0215 2.3082 0.6442 +49101TIP3 OH257365 7.311 8.156 22.204 -0.1470 -0.5395 0.1734 +49101TIP3 H157366 7.273 8.101 22.135 -0.5713 1.1251 -0.9739 +49101TIP3 H257367 7.342 8.234 22.158 1.3846 -0.2463 1.6073 +49102TIP3 OH257368 1.248 8.868 21.147 0.6156 0.4931 0.2911 +49102TIP3 H157369 1.298 8.859 21.066 0.6533 -1.4725 0.4712 +49102TIP3 H257370 1.182 8.798 21.142 -0.6130 1.5431 1.1209 +49103TIP3 OH257371 7.644 5.435 21.310 0.2936 -0.5730 -0.2283 +49103TIP3 H157372 7.651 5.444 21.215 1.6292 -0.0346 -0.0956 +49103TIP3 H257373 7.694 5.356 21.330 -1.2517 -1.5706 -0.1017 +49104TIP3 OH257374 8.820 5.389 2.265 -0.0037 0.4299 0.3810 +49104TIP3 H157375 8.745 5.415 2.318 -0.7499 -2.4550 0.8832 +49104TIP3 H257376 8.784 5.378 2.177 0.7680 2.9418 -0.3556 +49105TIP3 OH257377 7.471 3.187 20.302 -0.2835 0.2867 1.0181 +49105TIP3 H157378 7.411 3.135 20.248 -0.1239 -0.8151 1.8673 +49105TIP3 H257379 7.540 3.125 20.327 0.2928 1.0986 1.4780 +49106TIP3 OH257380 6.984 6.436 1.372 -0.4926 0.3953 0.0947 +49106TIP3 H157381 7.074 6.457 1.397 -1.7074 3.3684 2.7025 +49106TIP3 H257382 6.964 6.354 1.417 0.8185 -0.1980 -0.3698 +49107TIP3 OH257383 9.467 5.352 21.309 0.0218 -0.0483 -0.0610 +49107TIP3 H157384 9.524 5.380 21.380 -1.2742 -0.0175 0.9851 +49107TIP3 H257385 9.405 5.423 21.297 -1.2411 -1.0422 0.3885 +49108TIP3 OH257386 1.424 3.347 1.845 -0.2444 0.0975 0.6528 +49108TIP3 H157387 1.423 3.254 1.820 -1.6758 -0.0743 1.2266 +49108TIP3 H257388 1.388 3.392 1.769 -0.0822 0.1286 0.5929 +49109TIP3 OH257389 5.097 8.269 0.296 -0.1192 0.1481 -0.1585 +49109TIP3 H157390 5.074 8.342 0.354 1.3052 -0.1511 0.8529 +49109TIP3 H257391 5.059 8.192 0.338 1.1452 -0.1069 0.5720 +49110TIP3 OH257392 7.421 4.954 22.285 0.0863 -0.7744 0.3113 +49110TIP3 H157393 7.351 5.012 22.253 0.1932 -0.3293 0.8774 +49110TIP3 H257394 7.424 4.884 22.220 1.2110 0.7876 -1.4435 +49111TIP3 OH257395 2.219 8.729 1.387 0.0353 0.1628 0.2080 +49111TIP3 H157396 2.250 8.674 1.459 -0.3664 1.5131 1.4618 +49111TIP3 H257397 2.127 8.705 1.376 0.3094 -0.6365 -0.4513 +49112TIP3 OH257398 1.613 6.323 18.721 0.5719 0.0867 0.5169 +49112TIP3 H157399 1.647 6.253 18.778 0.8790 0.1255 0.3807 +49112TIP3 H257400 1.532 6.287 18.686 0.6858 -0.1716 0.5122 +49113TIP3 OH257401 5.773 7.242 19.506 -0.0878 -0.0200 -0.1148 +49113TIP3 H157402 5.719 7.246 19.428 -0.6846 -0.3776 0.2678 +49113TIP3 H257403 5.794 7.149 19.516 1.3295 0.2013 -0.7343 +49114TIP3 OH257404 9.107 10.076 18.950 0.1497 -0.2173 -0.6518 +49114TIP3 H157405 9.177 10.011 18.951 1.0118 0.7094 0.0543 +49114TIP3 H257406 9.077 10.077 18.858 1.4596 -0.1927 -1.0923 +49115TIP3 OH257407 1.907 7.297 21.061 0.4107 -0.3150 0.4964 +49115TIP3 H157408 1.965 7.364 21.026 -0.1131 -0.4340 -0.6330 +49115TIP3 H257409 1.826 7.344 21.083 0.1054 -0.5339 -0.1351 +49116TIP3 OH257410 1.168 1.548 19.919 -0.5568 0.0029 -0.0279 +49116TIP3 H157411 1.121 1.525 19.999 0.4708 1.4201 1.0321 +49116TIP3 H257412 1.100 1.580 19.859 -1.2874 -0.7251 0.3937 +49117TIP3 OH257413 5.349 9.188 19.282 -0.2407 0.7043 0.3124 +49117TIP3 H157414 5.261 9.175 19.318 0.5741 -0.7535 1.9480 +49117TIP3 H257415 5.358 9.119 19.217 0.1088 0.0451 1.0407 +49118TIP3 OH257416 9.132 0.012 21.148 0.2893 -0.5057 0.7100 +49118TIP3 H157417 9.041 0.013 21.117 0.2540 1.8006 0.7426 +49118TIP3 H257418 9.181 0.056 21.079 0.9059 0.7413 1.8951 +49119TIP3 OH257419 9.735 10.181 3.723 0.5529 0.4105 0.3510 +49119TIP3 H157420 9.642 10.192 3.742 0.2375 0.0613 -0.8678 +49119TIP3 H257421 9.768 10.124 3.792 -0.2098 0.2915 0.6175 +49120TIP3 OH257422 3.518 9.090 22.082 0.2870 -0.3267 0.2485 +49120TIP3 H157423 3.423 9.097 22.078 0.3330 -0.1837 -1.2327 +49120TIP3 H257424 3.546 9.172 22.123 -0.1266 0.7907 -1.5651 +49121TIP3 OH257425 2.694 5.375 2.616 0.4492 0.9664 -0.1235 +49121TIP3 H157426 2.607 5.395 2.583 0.0633 2.2397 1.5371 +49121TIP3 H257427 2.728 5.458 2.649 1.4339 0.1111 1.1555 +49122TIP3 OH257428 10.047 9.711 20.622 -0.5995 0.4210 -0.0060 +49122TIP3 H157429 10.133 9.743 20.652 -0.5754 0.4243 -0.0791 +49122TIP3 H257430 10.032 9.756 20.539 0.4468 -1.3802 -1.2523 +49123TIP3 OH257431 8.803 3.147 19.825 -0.4753 -0.1017 0.1413 +49123TIP3 H157432 8.891 3.108 19.827 -0.5649 -0.4437 -1.4096 +49123TIP3 H257433 8.818 3.238 19.799 -0.5888 -0.2270 -0.3719 +49124TIP3 OH257434 4.133 4.428 2.834 0.6328 -0.3393 0.0069 +49124TIP3 H157435 4.149 4.514 2.872 0.0575 -1.0015 1.8268 +49124TIP3 H257436 4.096 4.377 2.905 -2.1889 -1.1554 -1.8917 +49125TIP3 OH257437 0.866 7.877 21.520 0.2651 -0.0043 -0.1300 +49125TIP3 H157438 0.799 7.809 21.530 -0.8640 0.9926 -0.6329 +49125TIP3 H257439 0.949 7.832 21.537 -0.4865 -1.3925 0.0077 +49126TIP3 OH257440 11.535 8.148 21.901 -0.6829 -0.1210 0.0994 +49126TIP3 H157441 11.443 8.162 21.878 -1.0924 -2.1607 0.3182 +49126TIP3 H257442 11.532 8.102 21.985 0.5328 -0.6014 -0.0982 +49127TIP3 OH257443 5.603 8.507 2.022 -0.5648 -0.2356 -0.4000 +49127TIP3 H157444 5.607 8.414 1.998 1.5770 -0.1351 -0.6494 +49127TIP3 H257445 5.694 8.536 2.017 -1.2882 2.0614 -0.9748 +49128TIP3 OH257446 2.378 2.265 3.325 -0.3692 -0.6873 -0.1298 +49128TIP3 H157447 2.449 2.327 3.342 -1.9511 1.3491 -0.5083 +49128TIP3 H257448 2.413 2.206 3.258 0.3543 1.5030 -1.8252 +49129TIP3 OH257449 1.342 5.818 19.936 0.4207 -0.3375 0.5426 +49129TIP3 H157450 1.405 5.827 19.865 0.3355 -0.1831 0.4875 +49129TIP3 H257451 1.268 5.770 19.897 0.1519 0.1954 0.3897 +49130TIP3 OH257452 2.645 6.898 21.664 -0.2100 0.2878 0.2245 +49130TIP3 H157453 2.617 6.808 21.682 1.2774 0.2029 2.5641 +49130TIP3 H257454 2.563 6.948 21.662 -1.0404 -1.0290 -0.8350 +49131TIP3 OH257455 0.403 8.805 2.165 0.6703 0.2210 0.1468 +49131TIP3 H157456 0.496 8.825 2.158 0.9178 -1.4371 -2.6546 +49131TIP3 H257457 0.362 8.858 2.096 -0.4827 0.7871 1.2152 +49132TIP3 OH257458 6.383 5.681 20.968 -0.2067 0.3724 -0.2334 +49132TIP3 H157459 6.314 5.695 21.033 0.3253 2.0860 0.0047 +49132TIP3 H257460 6.448 5.627 21.013 -1.3435 -1.2226 -0.4487 +49133TIP3 OH257461 9.376 8.211 2.593 0.0207 -0.2666 -0.1411 +49133TIP3 H157462 9.435 8.254 2.655 -0.5329 -0.8840 0.8607 +49133TIP3 H257463 9.432 8.182 2.522 0.5277 1.3312 -0.4237 +49134TIP3 OH257464 10.644 5.006 2.709 -0.0520 -0.1046 0.0740 +49134TIP3 H157465 10.691 5.090 2.707 -1.8361 0.9490 0.1451 +49134TIP3 H257466 10.624 4.992 2.802 -0.9073 0.0912 -0.0698 +49135TIP3 OH257467 0.414 8.166 2.430 0.8622 0.5165 -0.1777 +49135TIP3 H157468 0.389 8.219 2.354 -0.6415 -0.3479 -0.3103 +49135TIP3 H257469 0.332 8.130 2.463 1.6057 0.0595 1.2680 +49136TIP3 OH257470 8.692 10.300 19.949 0.0224 -0.0030 -0.2454 +49136TIP3 H157471 8.696 10.208 19.974 -0.9690 -0.1241 -0.4724 +49136TIP3 H257472 8.777 10.336 19.975 1.2692 -1.4341 -2.0275 +49137TIP3 OH257473 3.646 3.207 19.725 -0.2728 -0.1952 0.8906 +49137TIP3 H157474 3.570 3.245 19.769 -2.3498 -0.4848 -2.1702 +49137TIP3 H257475 3.679 3.278 19.670 -0.3894 -1.0011 -0.2402 +49138TIP3 OH257476 6.575 3.776 21.415 0.1653 0.0668 -0.6892 +49138TIP3 H157477 6.527 3.819 21.344 -0.5068 -2.2221 -1.7100 +49138TIP3 H257478 6.558 3.683 21.402 2.8998 -0.6719 0.3763 +49139TIP3 OH257479 5.865 9.722 1.645 0.1396 0.1226 0.2107 +49139TIP3 H157480 5.812 9.795 1.678 0.7253 0.8471 -0.4214 +49139TIP3 H257481 5.933 9.710 1.712 0.5419 0.7233 -0.0785 +49140TIP3 OH257482 0.816 9.947 0.588 -0.1475 -0.6214 0.5008 +49140TIP3 H157483 0.755 9.876 0.608 0.7697 -1.2694 1.0588 +49140TIP3 H257484 0.899 9.918 0.626 0.5152 0.2268 -0.2847 +49141TIP3 OH257485 4.838 5.752 2.165 -0.3054 -0.1388 -0.5191 +49141TIP3 H157486 4.901 5.760 2.237 -0.2555 0.3718 -0.6134 +49141TIP3 H257487 4.847 5.662 2.136 -2.0050 -1.0953 1.6250 +49142TIP3 OH257488 5.501 5.937 0.085 0.2309 -0.4930 -0.2032 +49142TIP3 H157489 5.408 5.915 0.077 0.3799 -1.2263 0.0366 +49142TIP3 H257490 5.504 6.031 0.070 -0.4293 -0.6133 -1.2473 +49143TIP3 OH257491 2.897 5.291 21.112 -0.3737 0.1307 0.1216 +49143TIP3 H157492 2.830 5.282 21.180 -0.3784 -1.4333 -0.0741 +49143TIP3 H257493 2.975 5.251 21.150 -0.2824 -0.4467 -0.6681 +49144TIP3 OH257494 6.046 8.949 0.073 0.3695 -0.2709 0.1623 +49144TIP3 H157495 6.119 9.002 0.043 1.4220 0.2826 3.3179 +49144TIP3 H257496 5.969 8.991 0.035 1.4699 0.8926 -0.8754 +49145TIP3 OH257497 8.328 5.720 1.587 -0.6956 -0.2585 0.1618 +49145TIP3 H157498 8.389 5.784 1.624 -0.9714 -0.2588 0.6187 +49145TIP3 H257499 8.253 5.720 1.647 -0.4692 -1.4064 0.4639 +49146TIP3 OH257500 2.399 10.830 2.240 0.5251 -0.0456 -0.1168 +49146TIP3 H157501 2.458 10.873 2.179 3.4860 -2.1736 1.0504 +49146TIP3 H257502 2.425 10.862 2.326 0.3766 -1.4330 0.4734 +49147TIP3 OH257503 10.087 7.764 2.272 0.5926 0.0385 0.5792 +49147TIP3 H157504 10.085 7.701 2.344 0.8339 -1.5106 -0.7140 +49147TIP3 H257505 9.996 7.790 2.260 0.5889 0.5732 1.6356 +49148TIP3 OH257506 6.107 7.388 20.456 -0.2720 0.2843 -1.0834 +49148TIP3 H157507 6.196 7.362 20.429 -0.1983 -0.1352 -0.4532 +49148TIP3 H257508 6.067 7.306 20.486 -0.2934 0.7566 0.2404 +49149TIP3 OH257509 7.975 0.055 21.778 -0.2665 -0.1665 0.2033 +49149TIP3 H157510 8.016 0.059 21.865 0.6420 -1.5107 -0.1479 +49149TIP3 H257511 8.035 0.102 21.721 -0.0163 -0.7444 -0.0106 +49150TIP3 OH257512 1.333 0.603 2.728 -0.2918 -0.2440 -0.2866 +49150TIP3 H157513 1.373 0.582 2.813 -0.0036 1.2914 -0.0046 +49150TIP3 H257514 1.240 0.617 2.748 0.1000 2.1536 0.2339 +49151TIP3 OH257515 6.510 3.780 1.436 -0.1107 0.6137 -0.2586 +49151TIP3 H157516 6.422 3.775 1.473 -0.4122 2.6171 -0.6215 +49151TIP3 H257517 6.556 3.706 1.476 -2.6979 -2.3762 -2.2791 +49152TIP3 OH257518 4.498 3.906 21.549 -0.0539 0.5317 0.2162 +49152TIP3 H157519 4.454 3.946 21.474 -1.1634 -1.2110 -0.1177 +49152TIP3 H257520 4.458 3.820 21.558 2.0339 -0.4306 1.0642 +49153TIP3 OH257521 4.728 5.724 2.630 -0.6686 0.7136 -0.0332 +49153TIP3 H157522 4.814 5.736 2.589 -1.0083 2.0048 -0.4237 +49153TIP3 H257523 4.672 5.788 2.586 -2.2253 -1.1483 -0.8535 +49154TIP3 OH257524 4.047 9.591 21.240 -0.2182 -0.0198 0.2965 +49154TIP3 H157525 3.954 9.607 21.256 -0.6659 0.6628 -2.5300 +49154TIP3 H257526 4.049 9.515 21.183 0.5670 2.3839 -3.1648 +49155TIP3 OH257527 4.078 2.392 20.850 -0.4245 0.0263 -0.7138 +49155TIP3 H157528 4.137 2.349 20.911 0.7571 1.4162 -0.8455 +49155TIP3 H257529 4.029 2.320 20.810 0.5957 -1.0937 -0.0116 +49156TIP3 OH257530 1.333 10.227 1.214 -0.2722 -0.3265 0.1006 +49156TIP3 H157531 1.373 10.200 1.131 1.3845 1.0022 0.4191 +49156TIP3 H257532 1.347 10.153 1.273 0.1285 -0.5869 -0.3102 +49157TIP3 OH257533 9.542 3.479 2.720 -0.0220 -0.3011 0.5126 +49157TIP3 H157534 9.487 3.527 2.658 2.1888 0.7120 -0.8106 +49157TIP3 H257535 9.547 3.536 2.796 0.3417 0.2939 0.0562 +49158TIP3 OH257536 9.242 5.657 0.478 -0.2725 0.6319 0.1795 +49158TIP3 H157537 9.271 5.584 0.533 0.1863 1.7736 1.5289 +49158TIP3 H257538 9.322 5.687 0.434 -0.7940 -0.8711 -1.9344 +49159TIP3 OH257539 8.764 10.583 0.111 0.2499 0.2653 -0.1055 +49159TIP3 H157540 8.832 10.570 0.177 -1.3404 0.5063 1.6823 +49159TIP3 H257541 8.690 10.531 0.143 -0.7399 0.7934 -1.4396 +49160TIP3 OH257542 5.306 8.482 0.224 -0.1091 0.7002 -0.1190 +49160TIP3 H157543 5.283 8.522 0.307 0.0675 -0.7838 0.6776 +49160TIP3 H257544 5.281 8.390 0.234 1.3801 0.1505 -1.1151 +49161TIP3 OH257545 6.055 0.699 21.722 0.1321 0.2013 0.6576 +49161TIP3 H157546 5.974 0.750 21.726 0.9550 1.7882 -1.1993 +49161TIP3 H257547 6.108 0.732 21.794 0.2776 1.3231 0.0529 +49162TIP3 OH257548 5.482 10.223 21.604 -0.2403 0.9295 -0.8095 +49162TIP3 H157549 5.520 10.139 21.577 1.8306 1.2434 0.7701 +49162TIP3 H257550 5.420 10.199 21.673 -1.2117 0.5773 -1.7781 +49163TIP3 OH257551 6.664 9.620 2.801 -0.0432 -0.3373 -0.4290 +49163TIP3 H157552 6.685 9.706 2.765 -0.1425 0.2176 0.7695 +49163TIP3 H257553 6.745 9.592 2.845 -0.6110 0.0944 0.9460 +49164TIP3 OH257554 9.406 0.093 1.619 0.5653 0.0923 0.1171 +49164TIP3 H157555 9.341 0.161 1.597 2.0804 0.8490 -2.3231 +49164TIP3 H257556 9.462 0.135 1.685 0.2368 0.4532 0.1735 +49165TIP3 OH257557 6.468 2.898 20.503 0.2696 -0.6432 0.6639 +49165TIP3 H157558 6.491 2.946 20.582 -3.0328 1.3769 0.5817 +49165TIP3 H257559 6.457 2.808 20.532 -3.8876 0.4813 3.4497 +49166TIP3 OH257560 8.844 11.100 18.358 -0.5549 0.0664 0.3878 +49166TIP3 H157561 8.803 11.062 18.435 -0.0493 -0.1112 0.5769 +49166TIP3 H257562 8.935 11.071 18.363 -0.6081 -0.2760 -0.4844 +49167TIP3 OH257563 6.624 5.542 1.936 -0.1822 -0.0547 0.0700 +49167TIP3 H157564 6.636 5.598 2.013 -1.1102 -0.0881 0.2407 +49167TIP3 H257565 6.570 5.470 1.966 -0.7179 0.0327 -0.6649 +49168TIP3 OH257566 8.636 7.774 2.673 -0.5494 -0.0528 0.5244 +49168TIP3 H157567 8.602 7.762 2.584 0.1350 0.2986 0.2054 +49168TIP3 H257568 8.727 7.746 2.668 -0.2865 0.7116 0.9216 +49169TIP3 OH257569 8.617 1.160 21.294 0.0779 0.2231 0.1840 +49169TIP3 H157570 8.577 1.081 21.331 0.2408 1.0342 2.2098 +49169TIP3 H257571 8.702 1.130 21.262 -0.1737 -0.5725 0.2248 +49170TIP3 OH257572 2.757 0.463 1.088 0.4029 -0.0897 -0.5329 +49170TIP3 H157573 2.733 0.471 1.180 -0.4657 0.3828 -0.7864 +49170TIP3 H257574 2.838 0.514 1.080 0.5427 -0.2222 -0.0132 +49171TIP3 OH257575 10.140 7.543 19.199 0.0925 -0.2678 0.2028 +49171TIP3 H157576 10.132 7.636 19.222 -1.7366 -0.2034 -0.5234 +49171TIP3 H257577 10.234 7.530 19.184 0.4468 1.3292 0.8037 +49172TIP3 OH257578 1.708 10.498 20.433 -0.0922 0.2208 -0.9699 +49172TIP3 H157579 1.759 10.563 20.385 -0.5088 -0.3132 -2.1667 +49172TIP3 H257580 1.773 10.437 20.468 0.1075 -1.0816 -3.3989 +49173TIP3 OH257581 0.716 6.483 0.566 0.9686 -0.1235 0.0452 +49173TIP3 H157582 0.651 6.437 0.513 -0.5846 1.2660 0.6355 +49173TIP3 H257583 0.663 6.536 0.626 2.6776 0.6630 0.9063 +49174TIP3 OH257584 4.679 3.632 2.792 0.2329 -0.1137 -0.1149 +49174TIP3 H157585 4.663 3.599 2.880 1.6032 1.5244 0.8066 +49174TIP3 H257586 4.640 3.566 2.734 -2.2357 -0.3844 1.7167 +49175TIP3 OH257587 6.161 10.610 20.371 0.3756 -0.4712 0.2621 +49175TIP3 H157588 6.243 10.626 20.417 0.7690 -0.1938 -0.5176 +49175TIP3 H257589 6.116 10.695 20.372 0.1215 -0.6054 0.6255 +49176TIP3 OH257590 11.026 11.498 1.139 0.1745 -0.1180 0.2855 +49176TIP3 H157591 10.984 11.460 1.062 -0.3428 0.3208 0.3464 +49176TIP3 H257592 11.118 11.471 1.132 -0.0613 -0.8733 0.0182 +49177TIP3 OH257593 1.092 6.936 1.311 0.0032 0.2432 0.0089 +49177TIP3 H157594 1.067 7.023 1.342 1.0015 0.2492 0.8367 +49177TIP3 H257595 1.069 6.936 1.218 0.5191 1.5930 -0.1362 +49178TIP3 OH257596 4.389 7.043 20.877 -0.5767 -0.5044 0.6669 +49178TIP3 H157597 4.440 7.028 20.956 -1.5941 0.4700 1.5373 +49178TIP3 H257598 4.453 7.037 20.806 0.1191 -2.7318 1.4198 +49179TIP3 OH257599 0.320 2.921 0.526 0.6026 0.4253 -0.6689 +49179TIP3 H157600 0.283 2.839 0.495 0.5841 0.1696 0.0206 +49179TIP3 H257601 0.403 2.896 0.566 0.9382 0.8382 -1.0938 +49180TIP3 OH257602 4.432 2.094 18.864 -0.0172 0.6541 -0.0922 +49180TIP3 H157603 4.437 2.023 18.928 0.6080 1.7474 1.1143 +49180TIP3 H257604 4.523 2.124 18.854 0.1564 -0.4637 -2.6721 +49181TIP3 OH257605 8.466 9.509 0.317 -0.1533 0.0783 0.2565 +49181TIP3 H157606 8.399 9.489 0.382 -1.1707 1.8801 -0.1510 +49181TIP3 H257607 8.436 9.465 0.238 0.2628 -0.8302 0.5942 +49182TIP3 OH257608 5.708 4.626 21.226 -0.5301 0.2713 0.1677 +49182TIP3 H157609 5.711 4.623 21.131 -0.3360 -1.1236 0.1965 +49182TIP3 H257610 5.634 4.570 21.250 0.1975 -0.4120 0.8642 +49183TIP3 OH257611 4.520 6.381 20.762 0.7014 -0.0151 -0.1479 +49183TIP3 H157612 4.428 6.356 20.758 0.6055 0.3683 -0.4102 +49183TIP3 H257613 4.561 6.315 20.818 0.0591 0.4379 0.8828 +49184TIP3 OH257614 5.803 2.561 20.340 -0.0030 -0.2704 0.0027 +49184TIP3 H157615 5.849 2.477 20.346 -0.3569 -0.5459 -0.8802 +49184TIP3 H257616 5.810 2.599 20.427 -0.5839 -1.6180 0.6785 +49185TIP3 OH257617 7.112 4.349 0.159 0.2200 0.6093 -0.1078 +49185TIP3 H157618 7.196 4.306 0.149 1.4617 2.6670 0.9008 +49185TIP3 H257619 7.099 4.396 0.076 -0.4129 -0.4143 -0.6146 +49186TIP3 OH257620 10.985 0.724 1.274 -0.0648 0.3783 0.1777 +49186TIP3 H157621 10.905 0.676 1.251 -0.0067 0.8579 -1.1682 +49186TIP3 H257622 11.036 0.663 1.327 0.0669 -1.1263 -1.5685 +49187TIP3 OH257623 2.648 6.711 18.742 0.1632 0.2202 -0.1639 +49187TIP3 H157624 2.595 6.632 18.731 -0.2448 0.5011 -0.2504 +49187TIP3 H257625 2.728 6.681 18.785 0.2077 -0.3134 -0.6089 +49188TIP3 OH257626 5.008 0.817 21.874 -0.2260 0.3507 0.0207 +49188TIP3 H157627 5.045 0.900 21.843 0.0221 -0.3061 -1.5055 +49188TIP3 H257628 5.060 0.796 21.952 2.3472 -0.2628 -1.7161 +49189TIP3 OH257629 0.851 5.278 2.254 -0.0237 0.2922 0.2562 +49189TIP3 H157630 0.817 5.358 2.293 1.0527 1.5110 -1.1942 +49189TIP3 H257631 0.774 5.221 2.245 -1.0216 1.5901 0.2806 +49190TIP3 OH257632 1.684 10.655 21.705 -0.1652 0.3807 -0.0047 +49190TIP3 H157633 1.742 10.604 21.649 -2.5672 -1.4208 -1.0363 +49190TIP3 H257634 1.652 10.592 21.769 -0.2839 1.5571 1.1298 +49191TIP3 OH257635 0.281 9.808 20.192 0.3689 -0.0919 0.3265 +49191TIP3 H157636 0.226 9.885 20.179 0.3549 0.0731 1.2884 +49191TIP3 H257637 0.313 9.816 20.282 1.7651 -0.3200 -0.1337 +49192TIP3 OH257638 11.130 6.524 20.146 0.7418 -0.3087 0.4740 +49192TIP3 H157639 11.178 6.558 20.071 -0.7244 2.4374 0.6637 +49192TIP3 H257640 11.134 6.429 20.135 -0.5974 -0.0881 -3.9286 +49193TIP3 OH257641 10.529 4.564 0.259 0.7876 -0.7900 -0.3629 +49193TIP3 H157642 10.579 4.531 0.333 2.1924 0.4554 -0.6921 +49193TIP3 H257643 10.457 4.614 0.298 1.6278 0.0240 0.1964 +49194TIP3 OH257644 0.750 1.970 22.133 0.2893 -0.1555 -0.4354 +49194TIP3 H157645 0.728 1.906 22.200 -0.2982 -0.1506 -0.6142 +49194TIP3 H257646 0.769 1.919 22.055 -2.2795 -0.1062 -1.1994 +49195TIP3 OH257647 2.579 11.350 22.010 -0.1575 0.3958 -0.4303 +49195TIP3 H157648 2.618 11.333 21.924 0.4675 0.2149 -0.1187 +49195TIP3 H257649 2.548 11.441 22.004 -2.5500 -0.4118 -1.7382 +49196TIP3 OH257650 5.901 8.254 1.327 0.1120 -0.2954 -0.0563 +49196TIP3 H157651 5.993 8.245 1.301 -0.5481 -0.2332 -2.8105 +49196TIP3 H257652 5.855 8.192 1.270 -1.7477 1.2890 -0.3567 +49197TIP3 OH257653 6.500 7.104 21.772 0.1177 -0.2961 0.1106 +49197TIP3 H157654 6.500 7.189 21.817 1.2614 0.4688 -1.2719 +49197TIP3 H257655 6.524 7.042 21.841 1.6433 0.8190 0.6672 +49198TIP3 OH257656 2.613 1.416 21.614 0.0707 -0.3042 0.0445 +49198TIP3 H157657 2.587 1.503 21.646 -0.5755 -0.0472 -1.1312 +49198TIP3 H257658 2.700 1.403 21.652 -0.3544 0.2773 1.3041 +49199TIP3 OH257659 10.992 0.522 1.828 -0.0364 -0.2934 -0.2805 +49199TIP3 H157660 10.968 0.430 1.840 -0.3365 -0.2337 -0.4273 +49199TIP3 H257661 10.951 0.568 1.901 -1.5387 0.0127 -1.2896 +49200TIP3 OH257662 3.346 6.757 20.861 -0.3103 -0.5159 0.7795 +49200TIP3 H157663 3.257 6.761 20.897 -1.3630 -1.8647 -1.4575 +49200TIP3 H257664 3.358 6.665 20.837 0.9823 -0.0151 -0.6524 +49201TIP3 OH257665 7.008 3.929 21.540 -0.3433 -0.4273 0.7888 +49201TIP3 H157666 6.934 3.924 21.480 -0.8792 0.7401 1.3132 +49201TIP3 H257667 7.085 3.908 21.486 -0.9797 -1.0465 0.1038 +49202TIP3 OH257668 7.975 1.462 21.178 -0.2088 0.3818 0.0356 +49202TIP3 H157669 7.890 1.419 21.179 0.0529 -0.1457 0.0106 +49202TIP3 H257670 8.018 1.434 21.259 0.3429 -0.1950 -0.4467 +49203TIP3 OH257671 3.946 10.798 22.353 -0.1051 0.4953 -0.5791 +49203TIP3 H157672 3.899 10.869 22.310 -0.7028 -0.1187 -0.9476 +49203TIP3 H257673 3.952 10.825 22.445 -0.4759 0.9482 -0.6865 +49204TIP3 OH257674 4.010 2.103 19.993 0.3425 0.4395 -0.0434 +49204TIP3 H157675 4.095 2.092 19.950 -0.6492 -0.9084 -1.8127 +49204TIP3 H257676 3.947 2.069 19.930 -1.2113 -2.1441 2.6356 +49205TIP3 OH257677 6.587 5.645 3.574 0.3517 -0.5368 -0.3976 +49205TIP3 H157678 6.584 5.592 3.494 -0.5794 1.6285 -1.8797 +49205TIP3 H257679 6.677 5.675 3.580 0.8761 -2.1788 0.4267 +49206TIP3 OH257680 4.843 8.320 20.150 -0.0583 0.7364 0.2146 +49206TIP3 H157681 4.756 8.281 20.145 -1.1276 2.9698 -0.2365 +49206TIP3 H257682 4.883 8.280 20.226 -1.4681 -0.3874 0.4175 +49207TIP3 OH257683 3.037 10.174 19.926 -0.2083 0.0538 0.1608 +49207TIP3 H157684 2.945 10.196 19.910 -0.0083 0.3234 -0.7141 +49207TIP3 H257685 3.049 10.186 20.020 -1.5707 -1.9352 0.6586 +49208TIP3 OH257686 4.986 9.394 2.614 0.4083 -0.5761 0.3050 +49208TIP3 H157687 4.991 9.472 2.670 0.8358 0.0944 -0.6325 +49208TIP3 H257688 5.071 9.353 2.621 0.5113 -0.4109 0.0434 +49209TIP3 OH257689 9.072 0.638 1.947 1.0053 -0.0836 0.5971 +49209TIP3 H157690 9.042 0.671 1.862 -1.2686 -1.9438 0.5776 +49209TIP3 H257691 9.086 0.717 2.000 -0.9138 1.0229 -0.4448 +49210TIP3 OH257692 6.690 8.283 20.162 0.0102 0.7294 -0.5086 +49210TIP3 H157693 6.713 8.192 20.184 0.1451 1.1688 1.3453 +49210TIP3 H257694 6.594 8.283 20.158 0.0557 0.1846 -2.1488 +49211TIP3 OH257695 7.311 2.711 3.485 0.0471 0.4386 0.6156 +49211TIP3 H157696 7.298 2.716 3.391 1.0128 -0.0423 0.4396 +49211TIP3 H257697 7.227 2.682 3.520 0.1076 -0.8992 -0.2720 +49212TIP3 OH257698 0.922 3.370 20.010 0.2854 0.1895 -0.3085 +49212TIP3 H157699 0.927 3.462 20.036 -2.6801 0.6665 -1.1642 +49212TIP3 H257700 0.920 3.322 20.093 0.5554 0.9716 0.1632 +49213TIP3 OH257701 9.959 7.085 3.151 -0.6838 -0.6428 -0.1132 +49213TIP3 H157702 10.034 7.026 3.138 -0.3887 -0.3221 0.1264 +49213TIP3 H257703 9.964 7.146 3.077 0.4629 0.6140 0.9531 +49214TIP3 OH257704 3.752 2.964 19.259 0.4824 -0.1938 0.0566 +49214TIP3 H157705 3.738 2.879 19.301 2.7793 -0.4611 0.4590 +49214TIP3 H257706 3.745 2.946 19.165 -0.5640 -0.4846 0.1869 +49215TIP3 OH257707 0.454 3.729 1.173 -0.0865 -0.4632 -0.2036 +49215TIP3 H157708 0.397 3.739 1.096 -0.1916 -0.8948 -0.1830 +49215TIP3 H257709 0.416 3.656 1.222 1.0428 -1.4034 -0.6888 +49216TIP3 OH257710 11.305 6.266 20.923 -0.0516 -0.0074 0.3557 +49216TIP3 H157711 11.363 6.212 20.977 -0.8022 -0.6550 0.5285 +49216TIP3 H257712 11.220 6.262 20.967 -1.0997 -1.8515 -1.6651 +49217TIP3 OH257713 9.087 2.604 22.148 -0.0966 0.0909 -0.0589 +49217TIP3 H157714 9.026 2.670 22.180 0.1022 -0.3034 1.2208 +49217TIP3 H257715 9.129 2.571 22.228 1.3942 -0.0217 -0.8627 +49218TIP3 OH257716 2.576 1.997 1.260 0.2116 -0.2884 -0.2449 +49218TIP3 H157717 2.598 2.088 1.283 -1.5324 0.4348 -1.2521 +49218TIP3 H257718 2.512 1.971 1.327 0.1667 -0.5188 -0.3788 +49219TIP3 OH257719 8.257 2.149 22.314 -0.3027 0.0268 -0.4913 +49219TIP3 H157720 8.270 2.080 22.379 -0.4086 -0.3571 -0.8708 +49219TIP3 H257721 8.275 2.106 22.231 -1.0769 0.2609 -0.7903 +49220TIP3 OH257722 7.868 9.831 0.776 0.1705 -0.3498 -0.2905 +49220TIP3 H157723 7.795 9.887 0.803 1.1012 1.3253 -1.1123 +49220TIP3 H257724 7.894 9.785 0.856 -1.6605 -0.8657 0.0499 +49221TIP3 OH257725 7.311 2.604 22.392 -0.3614 -0.3318 -0.6672 +49221TIP3 H157726 7.230 2.647 22.364 -0.9044 -2.2484 -2.2840 +49221TIP3 H257727 7.292 2.573 22.481 -1.7642 -1.4825 -1.3200 +49222TIP3 OH257728 2.882 11.327 20.248 -0.1046 -0.2517 -0.1323 +49222TIP3 H157729 2.814 11.262 20.263 0.3676 -0.5571 0.7672 +49222TIP3 H257730 2.955 11.300 20.304 -0.2127 1.5019 0.9581 +49223TIP3 OH257731 8.948 9.239 1.179 0.0681 -0.5746 -0.1942 +49223TIP3 H157732 9.033 9.281 1.192 1.1433 -2.8856 0.8532 +49223TIP3 H257733 8.921 9.265 1.091 0.8279 1.8712 0.2104 +49224TIP3 OH257734 8.084 5.576 2.267 -0.3788 -0.2906 0.3113 +49224TIP3 H157735 8.171 5.606 2.239 -0.0763 0.4571 1.9810 +49224TIP3 H257736 8.023 5.624 2.212 0.2345 -0.6757 -0.7445 +49225TIP3 OH257737 0.901 10.544 19.132 -0.3214 0.5285 0.0966 +49225TIP3 H157738 0.868 10.455 19.142 1.6087 -0.1315 1.2162 +49225TIP3 H257739 0.893 10.563 19.039 2.4500 -2.2294 -0.8875 +49226TIP3 OH257740 2.061 1.699 2.754 0.9102 0.3173 -0.3998 +49226TIP3 H157741 2.140 1.748 2.734 0.7537 0.9829 0.5419 +49226TIP3 H257742 2.041 1.722 2.845 -0.8716 0.8947 -0.9011 +49227TIP3 OH257743 2.523 0.989 0.665 0.3525 0.0443 0.4986 +49227TIP3 H157744 2.441 0.983 0.714 -1.2688 0.0143 -1.9937 +49227TIP3 H257745 2.545 0.898 0.645 2.0674 -0.0902 2.6523 +49228TIP3 OH257746 2.666 3.080 2.416 0.1925 -0.2272 -0.3000 +49228TIP3 H157747 2.586 3.111 2.374 0.6552 0.7557 -0.4817 +49228TIP3 H257748 2.637 3.008 2.472 -0.7164 -0.3130 -0.8484 +49229TIP3 OH257749 4.781 9.162 2.065 -0.4764 0.1495 0.6576 +49229TIP3 H157750 4.829 9.139 1.985 -1.9717 -0.9522 0.0238 +49229TIP3 H257751 4.786 9.258 2.070 -0.5524 0.2533 -0.9035 +49230TIP3 OH257752 8.091 5.957 2.863 -0.1394 0.4049 -0.7073 +49230TIP3 H157753 8.004 5.989 2.839 -0.7101 2.3561 3.2261 +49230TIP3 H257754 8.151 6.007 2.808 -1.3604 3.5691 0.6064 +49231TIP3 OH257755 8.490 10.955 3.408 -0.0758 0.2475 -0.1763 +49231TIP3 H157756 8.570 10.905 3.423 -1.1793 -1.6754 -0.4139 +49231TIP3 H257757 8.421 10.889 3.401 -2.1602 1.9038 2.6251 +49232TIP3 OH257758 6.010 4.438 0.457 -0.6163 -0.0140 -0.0932 +49232TIP3 H157759 6.105 4.434 0.470 -0.7871 -1.7605 1.0420 +49232TIP3 H257760 5.978 4.490 0.531 -0.5021 1.0901 -0.8130 +49233TIP3 OH257761 6.155 4.253 2.148 -0.3493 -0.0350 -0.0758 +49233TIP3 H157762 6.155 4.238 2.242 0.5055 -1.3022 -0.2520 +49233TIP3 H257763 6.240 4.292 2.129 -0.3208 -0.2417 -0.3859 +49234TIP3 OH257764 3.744 9.482 19.910 -0.5153 0.1669 -0.0291 +49234TIP3 H157765 3.730 9.484 19.816 3.0711 -1.6177 -0.7297 +49234TIP3 H257766 3.703 9.400 19.939 0.7158 -0.6648 -0.5627 +49235TIP3 OH257767 8.363 5.474 2.805 -0.4777 -0.9912 -0.5607 +49235TIP3 H157768 8.446 5.510 2.773 -0.9218 1.2593 0.5597 +49235TIP3 H257769 8.298 5.539 2.780 -1.7768 -2.2417 -0.5425 +49236TIP3 OH257770 3.429 6.808 1.661 -0.1125 0.0592 -0.1364 +49236TIP3 H157771 3.443 6.716 1.640 -2.0204 0.0786 -1.8325 +49236TIP3 H257772 3.394 6.807 1.750 0.1048 -0.8477 -0.0510 +49237TIP3 OH257773 7.417 3.129 2.526 0.1226 -0.3868 0.3605 +49237TIP3 H157774 7.389 3.217 2.500 -0.9305 -0.5332 0.9697 +49237TIP3 H257775 7.362 3.070 2.474 -0.1212 -0.6842 0.9529 +49238TIP3 OH257776 0.544 0.575 2.545 0.3654 -0.4005 0.0418 +49238TIP3 H157777 0.575 0.513 2.480 0.6387 1.9128 -2.1860 +49238TIP3 H257778 0.542 0.659 2.500 -0.4135 1.1833 2.7570 +49239TIP3 OH257779 3.859 9.165 2.008 0.5977 0.3145 0.2911 +49239TIP3 H157780 3.895 9.192 1.924 0.7897 -1.9195 -0.3821 +49239TIP3 H257781 3.930 9.117 2.051 0.4262 1.2097 1.6730 +49240TIP3 OH257782 6.764 7.600 20.440 0.3375 0.5062 0.2607 +49240TIP3 H157783 6.844 7.640 20.406 0.2440 -1.0065 -1.9151 +49240TIP3 H257784 6.783 7.506 20.444 -1.4086 0.0799 -0.5969 +49241TIP3 OH257785 9.719 11.012 21.305 0.0210 0.2358 -0.1463 +49241TIP3 H157786 9.809 11.034 21.328 0.2176 0.2808 -0.9316 +49241TIP3 H257787 9.722 10.919 21.281 -0.0033 0.4077 -0.8345 +49242TIP3 OH257788 4.371 10.964 22.032 -0.0946 0.0101 -0.7275 +49242TIP3 H157789 4.303 10.917 22.080 -0.4651 1.0675 -0.1960 +49242TIP3 H257790 4.446 10.968 22.092 -0.3052 0.6904 -0.4986 +49243TIP3 OH257791 11.055 8.841 18.627 -0.4946 0.7479 0.0587 +49243TIP3 H157792 11.076 8.748 18.627 -1.6422 0.4116 -2.3854 +49243TIP3 H257793 11.124 8.881 18.573 -1.8994 0.6994 -1.9037 +49244TIP3 OH257794 5.461 3.661 0.048 0.0571 0.5014 -0.1696 +49244TIP3 H157795 5.530 3.603 0.080 0.7189 0.8139 -0.9863 +49244TIP3 H257796 5.381 3.609 0.055 0.4292 -0.0088 0.4101 +49245TIP3 OH257797 4.462 11.372 19.777 -0.2487 0.0554 -0.1175 +49245TIP3 H157798 4.395 11.334 19.719 0.5742 -0.1467 -0.9632 +49245TIP3 H257799 4.519 11.299 19.799 1.9742 0.8387 -2.6086 +49246TIP3 OH257800 6.819 4.806 22.031 -0.1099 -0.1845 -0.1902 +49246TIP3 H157801 6.774 4.749 21.968 -1.7358 -0.3671 1.0564 +49246TIP3 H257802 6.799 4.894 22.001 -1.0025 -0.2695 0.0940 +49247TIP3 OH257803 2.158 4.638 2.331 -0.4551 1.2262 0.6542 +49247TIP3 H157804 2.074 4.650 2.375 -0.9189 -0.6361 0.3616 +49247TIP3 H257805 2.201 4.568 2.380 -0.2270 0.3335 -0.7674 +49248TIP3 OH257806 8.961 11.288 19.315 -0.8936 -0.1316 0.3082 +49248TIP3 H157807 9.050 11.267 19.344 -1.0201 -0.0525 0.7595 +49248TIP3 H257808 8.968 11.377 19.280 0.1143 -1.5614 -3.6426 +49249TIP3 OH257809 8.583 10.778 10.587 -0.0536 -0.0423 -0.1930 +49249TIP3 H157810 8.537 10.762 10.504 -2.0049 -0.5948 0.9274 +49249TIP3 H257811 8.648 10.708 10.592 0.0340 -0.0491 -1.2118 +49250TIP3 OH257812 7.729 9.206 19.946 -0.1067 -0.2112 -0.2644 +49250TIP3 H157813 7.731 9.110 19.955 -0.0285 -0.0882 1.3105 +49250TIP3 H257814 7.643 9.224 19.908 -0.6702 -0.8503 0.6369 +49251TIP3 OH257815 9.678 7.357 20.362 -0.0997 -0.1285 -0.0700 +49251TIP3 H157816 9.615 7.428 20.372 -1.7669 -1.2905 -1.4929 +49251TIP3 H257817 9.651 7.292 20.428 -0.2171 -0.4905 -0.4666 +49252TIP3 OH257818 6.341 7.021 18.889 0.1478 -0.4856 -0.0276 +49252TIP3 H157819 6.416 7.079 18.903 0.4809 -0.7394 -0.7189 +49252TIP3 H257820 6.266 7.069 18.925 0.6638 -0.3159 0.8520 +49253TIP3 OH257821 9.730 1.215 21.450 -0.1952 -0.4814 -0.1603 +49253TIP3 H157822 9.762 1.301 21.480 -1.5776 -0.0132 0.0351 +49253TIP3 H257823 9.720 1.164 21.530 -0.2870 -0.5008 -0.1844 +49254TIP3 OH257824 8.460 10.060 1.666 -0.2011 -0.1129 -0.6249 +49254TIP3 H157825 8.537 10.075 1.720 0.0323 -0.3465 -0.8868 +49254TIP3 H257826 8.436 10.147 1.633 0.6931 -0.1851 -1.5307 +49255TIP3 OH257827 4.681 3.026 9.291 -0.1341 0.3822 -0.1156 +49255TIP3 H157828 4.671 3.114 9.254 -1.4993 0.1178 -0.4483 +49255TIP3 H257829 4.753 3.034 9.353 0.8915 1.3234 -1.3683 +49256TIP3 OH257830 6.588 0.763 1.809 -0.0654 -0.1156 0.1017 +49256TIP3 H157831 6.597 0.729 1.898 -0.5067 -0.2768 0.0876 +49256TIP3 H257832 6.583 0.858 1.820 1.0004 -0.0512 0.1545 +49257TIP3 OH257833 10.044 0.045 2.840 0.0251 0.2450 0.3793 +49257TIP3 H157834 9.965 0.017 2.885 0.7768 0.4104 1.8413 +49257TIP3 H257835 10.116 0.020 2.898 0.9495 1.5725 -0.1382 +49258TIP3 OH257836 8.526 8.566 4.064 0.2627 -0.5202 -0.7019 +49258TIP3 H157837 8.518 8.662 4.059 -0.2560 -0.4270 1.1027 +49258TIP3 H257838 8.605 8.551 4.115 -0.0469 -1.0316 -0.3611 +49259TIP3 OH257839 6.448 9.708 21.692 -1.1748 0.2813 -0.4838 +49259TIP3 H157840 6.540 9.684 21.676 -1.1940 -0.5325 0.4968 +49259TIP3 H257841 6.401 9.625 21.686 -1.8890 0.7218 -1.1617 +49260TIP3 OH257842 8.042 1.720 2.144 0.0946 0.1427 -0.3607 +49260TIP3 H157843 7.963 1.668 2.130 -0.0109 0.5052 -1.1354 +49260TIP3 H257844 8.090 1.714 2.061 1.0849 -0.4118 0.2243 +49261TIP3 OH257845 8.357 5.267 21.407 -0.0012 0.0249 0.6213 +49261TIP3 H157846 8.354 5.184 21.454 2.4977 -0.7041 -0.3119 +49261TIP3 H257847 8.438 5.308 21.438 1.4042 -0.1812 -2.3800 +49262TIP3 OH257848 6.733 9.516 0.545 -0.5251 -0.6279 0.4511 +49262TIP3 H157849 6.697 9.565 0.618 2.2686 -0.3969 1.8277 +49262TIP3 H257850 6.708 9.425 0.562 -0.0807 -0.5460 1.6147 +49263TIP3 OH257851 11.408 3.836 2.847 0.2729 -0.2551 -0.4200 +49263TIP3 H157852 11.353 3.906 2.811 0.8093 -0.1523 -1.0767 +49263TIP3 H257853 11.349 3.785 2.902 -0.6108 -0.4430 -1.4905 +49264TIP3 OH257854 11.315 0.896 3.110 0.3235 0.1455 0.2461 +49264TIP3 H157855 11.363 0.965 3.064 -0.7203 -0.2845 -1.5952 +49264TIP3 H257856 11.231 0.890 3.064 0.4900 -2.5351 0.1148 +49265TIP3 OH257857 2.432 7.667 12.609 0.3321 0.5709 -0.2273 +49265TIP3 H157858 2.365 7.736 12.615 -1.0894 -0.8813 1.5593 +49265TIP3 H257859 2.453 7.646 12.700 2.4995 0.2416 -0.7478 +49266TIP3 OH257860 5.998 6.183 20.205 -0.2085 -0.2271 -0.1445 +49266TIP3 H157861 5.953 6.220 20.281 0.0700 -0.1098 -0.0391 +49266TIP3 H257862 5.927 6.143 20.153 -0.3627 -0.5587 0.3173 +49267TIP3 OH257863 5.195 1.235 20.764 0.0785 0.9118 0.4209 +49267TIP3 H157864 5.124 1.293 20.737 -0.0883 0.3417 -0.4115 +49267TIP3 H257865 5.254 1.232 20.688 0.5608 0.7197 0.7934 +49268TIP3 OH257866 6.113 7.968 21.093 0.3836 0.3608 -0.4653 +49268TIP3 H157867 6.020 7.946 21.085 0.3715 0.5837 -0.9731 +49268TIP3 H257868 6.159 7.887 21.074 0.2805 -0.3772 1.9968 +49269TIP3 OH257869 6.544 10.004 19.118 -0.6237 0.5235 0.4867 +49269TIP3 H157870 6.623 9.996 19.065 0.4905 2.1217 1.7983 +49269TIP3 H257871 6.516 10.095 19.105 -0.7303 0.7405 2.0462 +49270TIP3 OH257872 1.476 6.816 21.925 -0.4469 -0.0083 1.1396 +49270TIP3 H157873 1.525 6.734 21.920 0.7088 0.5962 1.8045 +49270TIP3 H257874 1.477 6.850 21.836 -0.8313 -0.6499 0.8842 +49271TIP3 OH257875 4.930 10.265 0.147 -0.0849 0.4917 -0.8841 +49271TIP3 H157876 4.847 10.292 0.186 -0.6089 0.6652 -2.0777 +49271TIP3 H257877 4.947 10.179 0.185 -0.4099 0.7875 -0.0464 +49272TIP3 OH257878 5.301 7.970 1.848 0.4732 0.5015 -0.1305 +49272TIP3 H157879 5.276 7.956 1.939 0.5754 -1.3451 -0.3431 +49272TIP3 H257880 5.218 7.976 1.801 0.4042 2.2835 0.1529 +49273TIP3 OH257881 10.891 9.056 21.247 0.3182 -0.1994 0.1235 +49273TIP3 H157882 10.858 8.967 21.235 -1.1753 0.5328 -1.5239 +49273TIP3 H257883 10.936 9.077 21.165 -1.1224 1.2514 -0.3560 +49274TIP3 OH257884 1.553 10.201 22.014 -0.7636 0.5082 -0.1399 +49274TIP3 H157885 1.574 10.273 22.074 -1.2114 -0.6343 1.4573 +49274TIP3 H257886 1.468 10.169 22.044 0.0000 -1.5088 0.0443 +49275TIP3 OH257887 5.084 7.431 21.901 -0.0910 -0.5198 0.2741 +49275TIP3 H157888 5.147 7.359 21.911 -0.4079 -0.8877 -0.2817 +49275TIP3 H257889 5.004 7.398 21.941 -0.6954 -1.1146 -1.3154 +49276TIP3 OH257890 2.181 6.744 0.581 0.2185 0.0522 0.4973 +49276TIP3 H157891 2.139 6.743 0.495 -1.2249 0.4409 1.1624 +49276TIP3 H257892 2.252 6.681 0.574 0.9390 1.0204 -1.3633 +49277TIP3 OH257893 1.607 9.004 19.409 0.1407 -0.3489 0.3063 +49277TIP3 H157894 1.619 9.055 19.329 -2.0542 -0.4949 -0.1803 +49277TIP3 H257895 1.629 9.065 19.480 -1.0192 0.8578 -0.3184 +49278TIP3 OH257896 0.386 10.614 2.297 -0.5970 -0.0395 0.4844 +49278TIP3 H157897 0.333 10.623 2.218 -2.1647 -2.0858 1.2164 +49278TIP3 H257898 0.476 10.630 2.268 -1.1971 -0.1699 -1.5801 +49279TIP3 OH257899 1.077 10.187 21.957 0.1641 -0.1548 0.4580 +49279TIP3 H157900 1.089 10.236 21.876 -2.6428 -0.4982 -0.2630 +49279TIP3 H257901 1.094 10.251 22.026 -0.3895 1.0059 -0.4497 +49280TIP3 OH257902 5.490 5.301 1.204 0.3558 0.2075 0.0829 +49280TIP3 H157903 5.497 5.205 1.201 -0.0503 0.1979 -0.8161 +49280TIP3 H257904 5.444 5.324 1.124 0.3007 1.1520 0.3783 +49281TIP3 OH257905 5.828 1.518 20.674 -0.4811 -0.3272 -0.0854 +49281TIP3 H157906 5.763 1.538 20.606 -0.6952 -1.1691 -0.1330 +49281TIP3 H257907 5.909 1.504 20.625 -0.5289 -0.4611 -0.1271 +49282TIP3 OH257908 0.324 1.754 21.712 0.2741 0.0032 0.3491 +49282TIP3 H157909 0.378 1.742 21.634 0.1916 0.1456 0.2691 +49282TIP3 H257910 0.237 1.725 21.686 0.3307 -0.3074 0.5047 +49283TIP3 OH257911 9.298 8.259 20.952 -0.2017 0.3752 -0.3690 +49283TIP3 H157912 9.373 8.318 20.951 -0.3089 0.5520 -2.2789 +49283TIP3 H257913 9.327 8.181 20.904 -0.7943 -0.1604 0.1133 +49284TIP3 OH257914 5.471 1.973 22.142 -0.3177 -0.7199 -0.1304 +49284TIP3 H157915 5.397 1.994 22.084 -0.8265 -0.2665 0.6613 +49284TIP3 H257916 5.549 1.996 22.091 -0.8003 1.6375 0.0702 +49285TIP3 OH257917 0.350 3.479 22.331 -0.8535 -0.2817 -0.3811 +49285TIP3 H157918 0.382 3.506 22.245 -1.5898 0.3014 -0.4762 +49285TIP3 H257919 0.413 3.412 22.359 0.0037 0.2890 -0.8995 +49286TIP3 OH257920 5.139 6.902 1.944 0.0130 0.8462 -0.2661 +49286TIP3 H157921 5.149 6.827 2.002 -0.2182 0.2146 -1.0342 +49286TIP3 H257922 5.044 6.919 1.942 0.0824 1.2944 0.0725 +49287TIP3 OH257923 2.801 5.802 1.485 -0.1860 -0.3150 -0.7101 +49287TIP3 H157924 2.757 5.801 1.401 0.6262 -0.9397 -1.1430 +49287TIP3 H257925 2.732 5.785 1.549 -0.6433 -0.8500 -1.3352 +49288TIP3 OH257926 5.431 11.081 19.838 0.2574 -0.0733 0.8366 +49288TIP3 H157927 5.397 11.068 19.750 -0.3301 0.0170 1.0416 +49288TIP3 H257928 5.422 11.175 19.854 -0.8668 -0.2705 1.4676 +49289TIP3 OH257929 1.384 8.865 18.462 -0.1113 0.1074 -0.2079 +49289TIP3 H157930 1.344 8.786 18.426 -0.4142 0.4025 -0.5374 +49289TIP3 H257931 1.414 8.841 18.549 -1.4001 0.0020 0.2163 +49290TIP3 OH257932 7.722 4.847 2.466 0.2530 -0.0176 -0.3613 +49290TIP3 H157933 7.804 4.892 2.484 0.3485 0.3691 -1.6771 +49290TIP3 H257934 7.710 4.855 2.372 -2.0658 1.3171 -0.0522 +49291TIP3 OH257935 9.902 4.687 20.189 0.1667 -0.0510 0.4991 +49291TIP3 H157936 9.823 4.644 20.220 0.0192 -1.1030 -1.2025 +49291TIP3 H257937 9.974 4.632 20.222 0.0598 -0.4961 0.0134 +49292TIP3 OH257938 9.255 7.936 3.206 0.1130 -0.1605 0.6802 +49292TIP3 H157939 9.299 7.887 3.136 -0.0229 -0.6063 0.9068 +49292TIP3 H257940 9.222 7.869 3.266 -2.1049 0.0774 -0.1911 +49293TIP3 OH257941 8.833 0.438 2.401 -0.0300 0.0459 -0.0595 +49293TIP3 H157942 8.884 0.396 2.332 1.0485 0.9098 0.1955 +49293TIP3 H257943 8.866 0.399 2.482 -0.5635 -0.1999 0.0470 +49294TIP3 OH257944 5.548 6.538 0.646 -0.4601 -0.8312 -0.2403 +49294TIP3 H157945 5.606 6.613 0.656 -1.4024 -0.3127 1.9774 +49294TIP3 H257946 5.605 6.462 0.656 0.2275 -0.3742 -0.6717 +49295TIP3 OH257947 10.726 1.815 20.317 -0.0863 0.3486 0.1789 +49295TIP3 H157948 10.633 1.821 20.297 -0.1284 -1.8670 -0.5483 +49295TIP3 H257949 10.769 1.827 20.232 0.0642 -2.2389 -0.1852 +49296TIP3 OH257950 7.900 10.310 21.619 -0.3077 -0.1103 -0.3258 +49296TIP3 H157951 7.907 10.328 21.713 1.9157 -0.4913 -0.3781 +49296TIP3 H257952 7.806 10.321 21.600 -0.5087 2.0150 1.4973 +49297TIP3 OH257953 6.763 2.098 19.316 0.2972 -0.3570 0.4401 +49297TIP3 H157954 6.751 2.114 19.222 -3.3934 -0.0621 0.8209 +49297TIP3 H257955 6.794 2.007 19.321 -1.6022 -1.1750 -1.0895 +49298TIP3 OH257956 0.213 9.670 20.735 0.0328 0.6037 -0.2260 +49298TIP3 H157957 0.281 9.624 20.686 0.7745 0.9585 0.4314 +49298TIP3 H257958 0.189 9.609 20.805 0.4179 0.8682 0.1467 +49299TIP3 OH257959 0.552 7.091 1.753 0.2496 -0.3076 -0.1372 +49299TIP3 H157960 0.560 7.185 1.771 0.7558 0.1138 -2.2601 +49299TIP3 H257961 0.470 7.066 1.795 0.1107 1.0764 0.4945 +49300TIP3 OH257962 4.514 7.840 21.724 0.0818 -0.5736 -0.0823 +49300TIP3 H157963 4.559 7.868 21.645 -0.5755 -0.0564 -0.2803 +49300TIP3 H257964 4.543 7.749 21.737 -0.0873 -0.7827 -1.1121 +49301TIP3 OH257965 9.402 2.785 22.497 0.0014 -1.0855 0.3248 +49301TIP3 H157966 9.419 2.702 22.453 0.9922 -0.2741 -0.8697 +49301TIP3 H257967 9.378 2.845 22.427 0.5969 -0.0200 1.0130 +49302TIP3 OH257968 0.288 4.739 1.821 -0.5201 -0.0816 0.4840 +49302TIP3 H157969 0.343 4.669 1.857 -0.0343 -0.3915 -0.8087 +49302TIP3 H257970 0.216 4.747 1.884 -0.1022 -1.1069 1.1318 +49303TIP3 OH257971 4.679 8.547 22.226 -0.3525 -0.1550 -0.7610 +49303TIP3 H157972 4.734 8.603 22.280 -0.1471 -1.8806 0.9154 +49303TIP3 H257973 4.740 8.482 22.189 -0.9127 -0.6812 -0.7829 +49304TIP3 OH257974 8.385 11.123 22.370 -0.2584 0.1994 0.2386 +49304TIP3 H157975 8.292 11.110 22.388 -0.5080 0.6435 -0.6677 +49304TIP3 H257976 8.387 11.166 22.284 0.7276 1.3899 0.8371 +49305TIP3 OH257977 7.986 7.268 20.885 0.0476 0.3731 -0.5212 +49305TIP3 H157978 8.007 7.362 20.879 -0.9563 0.5423 -1.7616 +49305TIP3 H257979 8.003 7.246 20.977 -0.4137 1.9472 -0.0164 +49306TIP3 OH257980 10.679 4.804 21.761 -0.3809 -0.1619 0.0993 +49306TIP3 H157981 10.689 4.715 21.794 -0.0124 -0.1126 0.1253 +49306TIP3 H257982 10.596 4.835 21.799 -0.0190 -0.1402 0.9042 +49307TIP3 OH257983 11.304 5.283 21.509 -0.0980 0.1486 -0.2970 +49307TIP3 H157984 11.350 5.281 21.425 1.0944 0.4092 0.3265 +49307TIP3 H257985 11.231 5.344 21.495 0.0908 0.2017 -1.1317 +49308TIP3 OH257986 7.473 4.058 20.913 -0.0309 -0.5533 -0.3443 +49308TIP3 H157987 7.444 4.138 20.870 1.2968 1.1666 1.7283 +49308TIP3 H257988 7.407 4.043 20.982 0.2680 -0.6503 -0.0770 +49309TIP3 OH257989 7.011 8.466 21.407 -0.2480 0.1670 0.0782 +49309TIP3 H157990 6.923 8.440 21.380 -1.0993 2.5235 0.2985 +49309TIP3 H257991 6.996 8.523 21.483 1.3611 1.5134 -0.5646 +49310TIP3 OH257992 9.989 5.989 1.724 -0.1263 -0.0365 0.4245 +49310TIP3 H157993 9.911 5.933 1.733 -0.3197 0.1526 -0.0575 +49310TIP3 H257994 10.061 5.933 1.753 -0.4007 -0.3136 0.5911 +49311TIP3 OH257995 8.960 9.802 19.517 0.4893 0.0165 -0.5662 +49311TIP3 H157996 9.006 9.718 19.516 1.4898 0.5586 -0.4413 +49311TIP3 H257997 8.974 9.837 19.605 1.0724 0.8550 -0.9824 +49312TIP3 OH257998 8.102 10.854 21.875 0.1696 -0.0320 -0.0304 +49312TIP3 H157999 8.045 10.797 21.927 0.5136 0.3235 0.7536 +49312TIP3 H258000 8.120 10.929 21.933 0.1921 0.5992 -0.8305 +49313TIP3 OH258001 2.582 10.795 0.660 0.7398 -0.4185 0.1422 +49313TIP3 H158002 2.571 10.792 0.755 3.0270 2.8990 0.6811 +49313TIP3 H258003 2.507 10.844 0.628 0.4997 -0.6477 0.3502 +49314TIP3 OH258004 11.357 2.036 21.854 0.0308 0.3178 0.6004 +49314TIP3 H158005 11.448 2.007 21.844 0.1834 0.9829 -0.0406 +49314TIP3 H258006 11.345 2.048 21.948 1.8986 4.1496 0.5306 +49315TIP3 OH258007 2.570 2.145 18.809 0.0802 -0.0365 0.2808 +49315TIP3 H158008 2.612 2.149 18.723 1.2471 -0.5050 0.8027 +49315TIP3 H258009 2.491 2.198 18.799 0.2387 -0.0063 -1.0507 +49316TIP3 OH258010 11.206 0.317 20.146 -0.1627 1.0598 0.2185 +49316TIP3 H158011 11.253 0.238 20.175 -1.8993 -0.4115 -0.7370 +49316TIP3 H258012 11.223 0.322 20.052 -0.8728 1.2511 0.0994 +49317TIP3 OH258013 0.690 2.892 21.240 -0.0590 0.3182 0.1625 +49317TIP3 H158014 0.621 2.957 21.223 0.5764 1.5230 1.9731 +49317TIP3 H258015 0.644 2.820 21.284 -0.4520 0.3355 -0.2081 +49318TIP3 OH258016 11.464 11.189 18.644 -0.1093 0.0273 0.1890 +49318TIP3 H158017 11.541 11.137 18.667 0.0914 0.3523 0.2582 +49318TIP3 H258018 11.499 11.263 18.595 -0.3835 0.1480 0.1726 +49319TIP3 OH258019 3.638 4.188 2.339 0.1489 0.0112 -0.1142 +49319TIP3 H158020 3.692 4.195 2.417 0.5522 1.0844 -0.4644 +49319TIP3 H258021 3.588 4.269 2.337 -2.6325 -1.5522 0.9934 +49320TIP3 OH258022 6.691 0.594 2.075 -0.1123 0.1576 0.6350 +49320TIP3 H158023 6.738 0.546 2.144 -0.3577 0.1858 0.8218 +49320TIP3 H258024 6.647 0.525 2.024 1.2637 0.0089 -0.4036 +49321TIP3 OH258025 10.482 3.750 21.608 -0.2299 0.2780 -0.2435 +49321TIP3 H158026 10.495 3.697 21.529 1.2563 0.6034 -0.2429 +49321TIP3 H258027 10.403 3.801 21.590 -0.6795 -0.6359 -0.9556 +49322TIP3 OH258028 8.967 10.248 1.178 -0.2932 -0.3495 0.1496 +49322TIP3 H158029 8.887 10.283 1.216 -0.4205 -0.3923 -0.0778 +49322TIP3 H258030 9.017 10.326 1.153 -0.3227 -0.3243 0.1709 +49323TIP3 OH258031 4.750 11.313 20.347 0.0121 -0.1215 0.0799 +49323TIP3 H158032 4.758 11.384 20.284 -0.3169 -0.6375 -0.5515 +49323TIP3 H258033 4.664 11.274 20.329 0.4306 -1.0542 0.0121 +49324TIP3 OH258034 7.687 0.372 21.420 -0.2178 -0.2944 -0.2195 +49324TIP3 H158035 7.644 0.289 21.397 -0.6568 0.1818 -1.1705 +49324TIP3 H258036 7.626 0.415 21.479 0.0282 -0.6572 0.3054 +49325TIP3 OH258037 9.674 2.913 0.914 -0.2081 -0.5233 -0.3439 +49325TIP3 H158038 9.601 2.852 0.903 0.3894 -1.2400 -0.4216 +49325TIP3 H258039 9.653 2.987 0.856 -0.8518 -0.7348 -0.3830 +49326TIP3 OH258040 1.339 2.956 20.354 0.3481 -0.0428 -0.3701 +49326TIP3 H158041 1.364 2.988 20.440 0.5638 -1.6790 0.2115 +49326TIP3 H258042 1.264 2.898 20.370 2.0077 -2.4992 -0.8542 +49327TIP3 OH258043 1.396 3.704 22.162 -0.5319 0.1298 0.0480 +49327TIP3 H158044 1.455 3.723 22.235 -1.3886 -0.1031 0.8245 +49327TIP3 H258045 1.308 3.713 22.199 -0.9855 -0.2300 -0.8978 +49328TIP3 OH258046 10.829 3.510 20.937 -0.4796 -0.0728 -0.2682 +49328TIP3 H158047 10.889 3.539 20.868 0.6862 -0.4326 0.5586 +49328TIP3 H258048 10.809 3.590 20.986 -1.3984 0.2022 -1.0774 +49329TIP3 OH258049 8.193 8.528 1.928 -0.2116 -0.0011 -0.5873 +49329TIP3 H158050 8.264 8.591 1.915 -0.3537 0.5091 0.8661 +49329TIP3 H258051 8.223 8.473 2.001 -0.5202 -0.9827 -1.1902 +49330TIP3 OH258052 0.304 6.637 0.461 -0.4239 -0.7918 0.5305 +49330TIP3 H158053 0.355 6.556 0.459 1.4611 0.3646 -0.7722 +49330TIP3 H258054 0.214 6.608 0.479 0.2652 -3.1121 0.5501 +49331TIP3 OH258055 5.625 6.352 18.996 -0.3092 -0.5997 -0.2237 +49331TIP3 H158056 5.694 6.416 18.979 -0.3983 -0.7677 -1.3046 +49331TIP3 H258057 5.637 6.326 19.087 0.3466 0.2143 -0.0715 +49332TIP3 OH258058 5.707 6.929 0.736 -0.4284 -0.2052 -0.0562 +49332TIP3 H158059 5.728 6.952 0.826 1.7428 -1.2433 -0.2316 +49332TIP3 H258060 5.700 7.013 0.690 1.0086 0.2805 0.5700 +49333TIP3 OH258061 8.973 10.848 2.197 0.2631 0.3393 -0.1788 +49333TIP3 H158062 8.999 10.910 2.129 -0.3697 -0.5322 -1.2543 +49333TIP3 H258063 9.046 10.786 2.202 -0.7779 -1.1197 -1.9830 +49334TIP3 OH258064 2.147 11.094 19.350 0.1971 -0.0391 -0.2798 +49334TIP3 H158065 2.206 11.165 19.326 0.2113 -0.1214 -0.4933 +49334TIP3 H258066 2.188 11.052 19.426 1.3977 -1.2850 -1.5655 +49335TIP3 OH258067 2.721 7.018 1.653 -0.3496 -0.3839 -0.7992 +49335TIP3 H158068 2.746 6.972 1.573 -0.2583 0.1858 -1.1070 +49335TIP3 H258069 2.718 6.951 1.720 0.8946 -0.6516 -1.0003 +49336TIP3 OH258070 2.614 0.864 2.956 0.2892 -0.1665 0.3601 +49336TIP3 H158071 2.533 0.888 2.913 0.2689 -0.8297 0.0187 +49336TIP3 H258072 2.587 0.832 3.042 0.0477 -1.6389 -0.2313 +49337TIP3 OH258073 6.782 8.379 21.322 -0.7575 0.4220 0.0121 +49337TIP3 H158074 6.714 8.441 21.296 -0.0301 0.4724 -1.9362 +49337TIP3 H258075 6.767 8.303 21.266 1.6011 0.9791 -1.5019 +49338TIP3 OH258076 2.477 6.169 0.580 -0.1802 0.0064 -0.3451 +49338TIP3 H158077 2.424 6.160 0.659 1.1966 0.4472 0.6748 +49338TIP3 H258078 2.501 6.079 0.557 -1.7548 -0.2456 -1.1352 +49339TIP3 OH258079 11.327 4.878 2.485 -0.2841 -0.0903 -0.4296 +49339TIP3 H158080 11.358 4.906 2.399 0.5020 0.3780 -0.0073 +49339TIP3 H258081 11.278 4.797 2.468 0.4166 -0.3630 -1.2323 +49340TIP3 OH258082 10.674 1.144 0.844 0.0149 -0.1855 0.0517 +49340TIP3 H158083 10.604 1.204 0.869 0.5105 0.7020 -0.6457 +49340TIP3 H258084 10.745 1.201 0.815 0.4012 -1.1108 -0.8685 +49341TIP3 OH258085 1.851 10.298 0.059 -0.3745 -0.3440 0.4561 +49341TIP3 H158086 1.821 10.210 0.036 -0.9735 -0.2685 0.9160 +49341TIP3 H258087 1.914 10.285 0.130 -0.8781 -0.3743 0.9056 +49342TIP3 OH258088 7.240 2.505 1.926 -0.2941 -0.2656 0.4302 +49342TIP3 H158089 7.245 2.446 2.001 -2.5154 -0.6363 0.3278 +49342TIP3 H258090 7.327 2.498 1.886 0.5408 -1.0062 2.2195 +49343TIP3 OH258091 3.699 2.720 19.477 0.0461 -0.3096 -0.7092 +49343TIP3 H158092 3.791 2.738 19.496 -0.1479 0.1794 -0.2200 +49343TIP3 H258093 3.651 2.786 19.526 -0.5089 0.5294 -2.3313 +49344TIP3 OH258094 10.190 2.772 21.971 0.2734 0.2491 0.7019 +49344TIP3 H158095 10.200 2.757 22.065 -2.7202 1.0578 1.2658 +49344TIP3 H258096 10.173 2.866 21.963 1.5774 0.4043 -0.8217 +49345TIP3 OH258097 4.691 8.539 21.872 -0.2108 -0.4086 0.1899 +49345TIP3 H158098 4.759 8.552 21.806 -0.7081 -1.5786 -0.6070 +49345TIP3 H258099 4.712 8.454 21.911 -0.4305 -0.1362 0.9165 +49346TIP3 OH258100 6.981 0.565 3.368 0.1006 -0.1784 -0.5020 +49346TIP3 H158101 6.987 0.637 3.431 0.7303 0.3044 -1.1027 +49346TIP3 H258102 7.054 0.507 3.389 -0.1711 -0.4405 -0.2721 +49347TIP3 OH258103 5.670 6.480 22.449 0.0911 0.2406 -0.4182 +49347TIP3 H158104 5.704 6.566 22.473 0.8052 -0.3383 0.6917 +49347TIP3 H258105 5.717 6.419 22.505 0.1074 -0.9476 -1.6882 +49348TIP3 OH258106 4.609 1.435 0.120 -0.2329 0.3453 -0.2950 +49348TIP3 H158107 4.690 1.436 0.171 -0.2265 -0.6985 -0.2621 +49348TIP3 H258108 4.551 1.375 0.168 -0.7712 0.5351 -0.6968 +49349TIP3 OH258109 6.678 0.714 21.528 -0.5036 0.3995 0.1447 +49349TIP3 H158110 6.600 0.702 21.474 -1.2911 0.8575 1.1524 +49349TIP3 H258111 6.652 0.778 21.594 -0.2151 -1.5803 2.2918 +49350TIP3 OH258112 4.212 10.426 21.081 -0.3812 -0.1579 0.8506 +49350TIP3 H158113 4.299 10.435 21.041 -0.0470 -0.8242 1.4092 +49350TIP3 H258114 4.229 10.431 21.175 -0.9673 -0.1954 0.9601 +49351TIP3 OH258115 2.404 6.778 20.332 -0.0623 0.1049 0.2408 +49351TIP3 H158116 2.452 6.706 20.291 -0.3745 0.4147 -0.6715 +49351TIP3 H258117 2.324 6.786 20.281 -0.1535 0.9253 0.5058 +49352TIP3 OH258118 1.255 10.735 19.816 -0.0584 0.3854 -0.0538 +49352TIP3 H158119 1.301 10.815 19.790 0.2553 -0.3293 -1.8561 +49352TIP3 H258120 1.283 10.669 19.752 -1.8008 -0.6684 0.2028 +49353TIP3 OH258121 5.732 7.746 17.284 0.5176 0.6976 0.6593 +49353TIP3 H158122 5.776 7.736 17.368 1.7103 1.9038 0.2018 +49353TIP3 H258123 5.802 7.741 17.219 -0.3723 -0.1393 -0.2870 +49354TIP3 OH258124 4.197 10.104 19.086 0.0362 0.2966 0.1853 +49354TIP3 H158125 4.267 10.097 19.151 2.2366 -0.0561 -2.0591 +49354TIP3 H258126 4.162 10.015 19.080 -0.9003 0.5468 1.5727 +49355TIP3 OH258127 7.211 11.431 0.765 0.6100 0.2168 -0.1961 +49355TIP3 H158128 7.130 11.384 0.744 1.6441 -1.4833 -0.5526 +49355TIP3 H258129 7.247 11.455 0.680 0.3819 1.1958 -0.0289 +49356TIP3 OH258130 1.330 6.768 21.147 -0.1766 -0.0879 0.4965 +49356TIP3 H158131 1.362 6.743 21.060 -0.4939 -0.4453 0.4812 +49356TIP3 H258132 1.295 6.687 21.184 -1.9194 0.4641 0.1405 +49357TIP3 OH258133 8.829 1.782 0.005 0.1399 0.3422 -0.2560 +49357TIP3 H158134 8.903 1.722 -0.000 1.3254 1.5402 1.6721 +49357TIP3 H258135 8.863 1.859 0.051 -2.3455 0.8646 0.8619 +49358TIP3 OH258136 9.040 8.875 2.875 0.1166 -0.8442 0.4132 +49358TIP3 H158137 9.055 8.789 2.913 -1.4528 -0.6985 1.4338 +49358TIP3 H258138 8.960 8.906 2.916 0.5373 1.0279 -0.0760 +49359TIP3 OH258139 7.448 8.320 19.700 0.3055 -0.2179 0.5773 +49359TIP3 H158140 7.363 8.363 19.689 1.0911 1.5584 0.9599 +49359TIP3 H258141 7.430 8.244 19.754 -0.7974 1.2178 2.3500 +49360TIP3 OH258142 5.720 6.657 19.725 0.1674 0.1574 -0.3070 +49360TIP3 H158143 5.757 6.569 19.716 1.2826 0.5174 0.5223 +49360TIP3 H258144 5.789 6.715 19.694 -0.5076 0.7611 -0.7065 +49361TIP3 OH258145 11.342 0.938 2.600 0.2677 0.2425 0.4516 +49361TIP3 H158146 11.259 0.915 2.558 1.4837 0.9516 -2.6526 +49361TIP3 H258147 11.346 1.033 2.596 0.8565 0.2710 1.4137 +49362TIP3 OH258148 3.276 5.837 0.348 0.1267 0.3954 0.8558 +49362TIP3 H158149 3.292 5.797 0.262 2.7800 0.5437 1.1909 +49362TIP3 H258150 3.187 5.810 0.371 -0.9723 0.9299 -2.2092 +49363TIP3 OH258151 3.182 6.997 18.974 -0.4981 -0.1430 0.1522 +49363TIP3 H158152 3.092 7.006 19.004 -0.2087 -1.1785 1.4725 +49363TIP3 H258153 3.224 7.080 18.998 -1.1015 0.3810 -0.5632 +49364TIP3 OH258154 6.376 9.422 19.910 0.1115 -0.0117 -1.1104 +49364TIP3 H158155 6.403 9.380 19.991 0.7731 2.1734 -0.1359 +49364TIP3 H258156 6.377 9.351 19.845 2.8659 -1.1740 0.0411 +49365TIP3 OH258157 7.443 7.204 21.960 0.5321 0.2695 -0.3440 +49365TIP3 H158158 7.375 7.225 22.024 3.8012 1.8356 3.0901 +49365TIP3 H258159 7.427 7.113 21.935 -1.5242 -0.1064 2.0004 +49366TIP3 OH258160 2.001 8.966 19.955 -0.5420 -0.2784 -0.5082 +49366TIP3 H158161 1.983 9.023 20.030 -2.4616 -0.2713 -0.9421 +49366TIP3 H258162 1.915 8.944 19.919 0.2575 -1.6201 -1.7325 +49367TIP3 OH258163 0.014 9.404 0.108 0.1157 -0.7401 -0.4947 +49367TIP3 H158164 0.035 9.311 0.100 -0.0562 -0.7914 -0.3638 +49367TIP3 H258165 -0.007 9.432 0.019 0.6015 -0.7199 -0.6023 +49368TIP3 OH258166 4.443 4.892 0.516 0.4706 -0.0765 -0.5092 +49368TIP3 H158167 4.381 4.897 0.443 1.1863 2.3093 -1.0397 +49368TIP3 H258168 4.405 4.948 0.584 1.6841 0.8978 -0.6023 +49369TIP3 OH258169 8.447 5.356 20.926 0.4779 0.3824 -0.1766 +49369TIP3 H158170 8.495 5.433 20.896 -1.3682 1.7440 0.1849 +49369TIP3 H258171 8.372 5.350 20.868 1.4199 -2.2244 -1.2904 +49370TIP3 OH258172 5.731 11.559 2.009 0.1585 -0.0594 -0.0548 +49370TIP3 H158173 5.750 11.653 2.007 -0.7451 0.1266 -0.3889 +49370TIP3 H258174 5.815 11.517 1.994 0.3237 0.7264 -1.5375 +49371TIP3 OH258175 7.344 8.947 2.796 -0.4624 -0.2071 -0.5875 +49371TIP3 H158176 7.402 8.959 2.721 -0.2098 -2.0575 -0.7345 +49371TIP3 H258177 7.258 8.974 2.764 0.2430 2.6733 -0.3317 +49372TIP3 OH258178 8.475 8.721 0.096 -0.4310 0.1247 -0.0734 +49372TIP3 H158179 8.423 8.674 0.161 -1.3150 2.2091 0.8082 +49372TIP3 H258180 8.432 8.702 0.013 -1.4965 0.3207 0.4199 +49373TIP3 OH258181 1.267 2.608 2.659 -0.0610 -0.5523 -0.3590 +49373TIP3 H158182 1.314 2.664 2.598 3.4215 -2.8852 -0.1121 +49373TIP3 H258183 1.219 2.547 2.603 -0.0641 -0.2550 -0.6858 +49374TIP3 OH258184 4.489 11.186 20.171 0.0251 -0.1907 -0.1691 +49374TIP3 H158185 4.506 11.132 20.094 1.5485 -1.1696 0.7800 +49374TIP3 H258186 4.504 11.126 20.245 -1.7353 0.6138 0.8934 +49375TIP3 OH258187 7.175 8.869 2.147 0.0026 -0.3503 -0.1386 +49375TIP3 H158188 7.156 8.901 2.235 2.8141 0.8021 0.1704 +49375TIP3 H258189 7.194 8.776 2.159 -2.0351 -0.7820 0.0150 +49376TIP3 OH258190 1.650 8.544 1.862 -0.1018 -0.3388 0.0702 +49376TIP3 H158191 1.746 8.551 1.861 -0.0386 -0.7573 1.4850 +49376TIP3 H258192 1.628 8.536 1.955 -1.3765 -2.0201 -0.3466 +49377TIP3 OH258193 6.788 0.622 3.178 0.0947 -0.2646 0.8326 +49377TIP3 H158194 6.817 0.625 3.270 -0.5219 -1.4631 1.0856 +49377TIP3 H258195 6.844 0.556 3.137 -0.5700 -0.7641 0.7070 +49378TIP3 OH258196 5.224 0.931 22.180 -0.6111 0.1737 0.0597 +49378TIP3 H158197 5.132 0.945 22.202 -0.4736 0.8778 0.2359 +49378TIP3 H258198 5.269 1.006 22.219 0.3873 -1.4169 2.1459 +49379TIP3 OH258199 4.836 2.675 19.743 0.2090 0.4070 -0.2827 +49379TIP3 H158200 4.818 2.623 19.821 -0.2703 0.4516 -0.3632 +49379TIP3 H258201 4.904 2.625 19.697 1.3194 0.9428 0.7133 +49380TIP3 OH258202 11.048 5.781 0.223 -0.2087 -0.1086 -0.7644 +49380TIP3 H158203 10.977 5.806 0.165 -1.0427 0.1818 0.3555 +49380TIP3 H258204 11.075 5.695 0.190 -1.8595 -0.7623 -0.5167 +49381TIP3 OH258205 9.753 5.396 2.318 -0.4822 -0.1543 0.0029 +49381TIP3 H158206 9.758 5.310 2.277 -1.6497 -0.8362 1.1999 +49381TIP3 H258207 9.840 5.411 2.353 0.2599 0.0046 -1.8091 +49382TIP3 OH258208 6.999 9.399 21.002 -0.1655 -0.6260 -0.0081 +49382TIP3 H158209 7.012 9.476 21.058 -0.7636 -1.7585 1.7776 +49382TIP3 H258210 7.085 9.358 20.997 0.3211 0.4847 -1.5586 +49383TIP3 OH258211 5.594 7.874 19.747 0.4542 -0.1155 -0.3063 +49383TIP3 H158212 5.623 7.941 19.684 -0.6276 1.3801 0.7067 +49383TIP3 H258213 5.614 7.912 19.833 0.0706 -1.2355 0.3020 +49384TIP3 OH258214 5.003 0.129 0.839 0.0211 -0.0180 0.4035 +49384TIP3 H158215 4.919 0.083 0.840 0.9019 -1.7400 -0.1363 +49384TIP3 H258216 4.993 0.198 0.774 -0.8242 -0.5278 -0.0211 +49385TIP3 OH258217 7.712 2.347 21.516 0.5489 0.3645 0.0277 +49385TIP3 H158218 7.706 2.306 21.603 0.9977 1.0785 0.4021 +49385TIP3 H258219 7.737 2.437 21.534 1.5310 0.2901 -0.8865 +49386TIP3 OH258220 0.697 10.538 21.587 0.2176 -0.3002 0.1370 +49386TIP3 H158221 0.679 10.496 21.502 0.8406 -1.3297 0.4917 +49386TIP3 H258222 0.721 10.628 21.565 -2.3939 0.3008 -0.5692 +49387TIP3 OH258223 1.545 11.444 19.924 -0.0760 0.1333 -0.2340 +49387TIP3 H158224 1.454 11.471 19.908 0.4213 1.6981 -0.5862 +49387TIP3 H258225 1.548 11.353 19.895 -1.2564 0.3848 -1.2393 +49388TIP3 OH258226 3.162 9.719 19.758 0.5361 -0.3388 0.1049 +49388TIP3 H158227 3.170 9.713 19.854 -0.0095 -4.0483 0.0677 +49388TIP3 H258228 3.127 9.807 19.742 0.6307 0.4016 3.2812 +49389TIP3 OH258229 11.112 6.173 18.526 -0.4089 0.7791 -0.2569 +49389TIP3 H158230 11.154 6.191 18.610 -1.0654 0.8142 0.0700 +49389TIP3 H258231 11.173 6.116 18.480 -0.0037 0.8372 0.2102 +49390TIP3 OH258232 7.518 5.733 21.087 0.7973 -0.3259 0.7350 +49390TIP3 H158233 7.486 5.814 21.047 -0.6227 -1.2398 -0.0706 +49390TIP3 H258234 7.609 5.726 21.058 0.2926 -0.1240 -1.0121 +49391TIP3 OH258235 2.307 8.342 1.130 -0.0584 -0.4764 -0.6750 +49391TIP3 H158236 2.257 8.422 1.119 -0.6986 -0.5865 1.0377 +49391TIP3 H258237 2.385 8.368 1.179 -0.6287 -0.9838 0.5421 +49392TIP3 OH258238 2.823 3.183 19.192 -0.0880 0.0338 0.1932 +49392TIP3 H158239 2.801 3.266 19.148 0.4662 0.2263 0.2785 +49392TIP3 H258240 2.848 3.125 19.120 -1.7816 -0.4985 -0.0150 +49393TIP3 OH258241 4.314 10.905 19.961 -0.5139 0.0551 -0.0492 +49393TIP3 H158242 4.327 10.810 19.963 0.7494 0.1963 -0.6379 +49393TIP3 H258243 4.262 10.924 20.039 0.3000 -0.9631 0.7623 +49394TIP3 OH258244 2.678 7.145 20.612 0.3586 0.0579 -0.2059 +49394TIP3 H158245 2.736 7.163 20.538 0.0050 -0.0648 -0.5152 +49394TIP3 H258246 2.605 7.096 20.574 0.2627 -0.1650 0.2542 +49395TIP3 OH258247 6.644 11.437 2.811 -0.3588 0.1711 -0.1593 +49395TIP3 H158248 6.732 11.400 2.805 0.3410 1.7092 -0.0184 +49395TIP3 H258249 6.639 11.500 2.739 -1.6087 -0.3861 -0.5890 +49396TIP3 OH258250 7.602 6.507 3.484 -0.5393 0.2113 -0.4544 +49396TIP3 H158251 7.546 6.543 3.552 -0.6352 0.2094 -0.5320 +49396TIP3 H258252 7.661 6.447 3.530 -0.9239 -0.1628 -0.4355 +49397TIP3 OH258253 4.566 0.248 2.099 0.1601 0.3614 -0.0940 +49397TIP3 H158254 4.518 0.328 2.079 -0.6950 0.4284 2.0282 +49397TIP3 H258255 4.586 0.254 2.192 0.1869 -1.8325 0.0971 +49398TIP3 OH258256 5.273 1.627 22.233 0.5359 -0.7234 0.2368 +49398TIP3 H158257 5.281 1.693 22.302 1.1099 0.4693 -0.9097 +49398TIP3 H258258 5.358 1.583 22.230 0.1109 -1.6280 1.0866 +49399TIP3 OH258259 2.443 4.310 18.946 0.3196 -0.9518 -0.1174 +49399TIP3 H158260 2.523 4.336 18.992 0.1157 -1.0389 0.2899 +49399TIP3 H258261 2.429 4.380 18.881 -1.7523 1.5744 2.7406 +49400TIP3 OH258262 3.139 7.319 2.941 0.3129 0.4092 -0.3871 +49400TIP3 H158263 3.103 7.353 3.024 1.6094 1.2996 -0.1676 +49400TIP3 H258264 3.156 7.226 2.959 -1.7410 -0.0408 -0.4803 +49401TIP3 OH258265 10.602 3.221 21.371 0.0841 -0.2726 0.5803 +49401TIP3 H158266 10.609 3.127 21.353 0.6623 -0.3253 1.0157 +49401TIP3 H258267 10.527 3.229 21.429 -1.0646 -0.2376 -0.8655 +49402TIP3 OH258268 10.732 11.079 2.937 -0.3755 0.3137 -0.3370 +49402TIP3 H158269 10.667 11.108 3.001 1.7369 1.9556 1.2150 +49402TIP3 H258270 10.744 10.986 2.956 -1.1643 0.3474 0.3927 +49403TIP3 OH258271 1.729 0.589 3.514 -0.5378 0.4007 -0.4301 +49403TIP3 H158272 1.769 0.547 3.438 -1.2736 -2.9945 0.9038 +49403TIP3 H258273 1.636 0.590 3.495 -0.8088 -1.1129 0.6146 +49404TIP3 OH258274 8.377 8.962 2.338 -0.5651 0.8956 -0.1819 +49404TIP3 H158275 8.335 8.930 2.258 0.3824 -0.4469 -0.1721 +49404TIP3 H258276 8.470 8.942 2.327 -0.4573 0.3621 1.3847 +49405TIP3 OH258277 8.458 6.748 20.359 0.0217 0.3627 -0.0553 +49405TIP3 H158278 8.396 6.676 20.374 2.1472 -1.7174 -0.6960 +49405TIP3 H258279 8.467 6.751 20.264 2.4372 -0.8536 0.0650 +49406TIP3 OH258280 10.201 7.932 22.088 -0.4208 0.4513 -0.1870 +49406TIP3 H158281 10.296 7.942 22.094 -0.1808 0.0312 -2.4753 +49406TIP3 H258282 10.173 7.998 22.025 -1.5445 0.0613 -0.1222 +49407TIP3 OH258283 5.189 10.953 18.296 -0.6413 1.0836 -0.0876 +49407TIP3 H158284 5.099 10.981 18.315 -0.2601 1.1918 1.7228 +49407TIP3 H258285 5.242 11.031 18.315 -0.1731 1.2061 -1.6932 +49408TIP3 OH258286 10.662 4.726 0.946 -0.0993 -0.6090 0.2179 +49408TIP3 H158287 10.676 4.730 0.851 1.8845 1.1906 0.5025 +49408TIP3 H258288 10.633 4.814 0.969 -0.2659 -0.9450 1.3210 +49409TIP3 OH258289 11.573 0.320 21.160 -0.2813 0.3706 -0.1086 +49409TIP3 H158290 11.604 0.400 21.202 0.9384 0.7575 -1.6266 +49409TIP3 H258291 11.509 0.351 21.096 -1.5968 -0.1391 0.9170 +49410TIP3 OH258292 4.203 10.349 22.006 -0.2798 0.0129 -0.0842 +49410TIP3 H158293 4.178 10.382 21.920 -1.9305 -0.3764 0.2091 +49410TIP3 H258294 4.194 10.254 21.999 0.6294 -0.1016 0.2090 +49411TIP3 OH258295 8.115 3.884 2.761 0.2652 -0.3590 0.1362 +49411TIP3 H158296 8.194 3.937 2.765 -0.2131 0.2835 1.9748 +49411TIP3 H258297 8.132 3.812 2.822 -0.7714 0.1206 1.0194 +49412TIP3 OH258298 5.988 10.664 1.171 0.2433 -0.0686 -0.3032 +49412TIP3 H158299 6.043 10.653 1.094 1.5715 0.1040 0.5845 +49412TIP3 H258300 5.979 10.576 1.208 -0.4012 -0.1528 -0.6345 +49413TIP3 OH258301 3.985 2.230 21.373 -0.0432 -0.0165 -0.0288 +49413TIP3 H158302 3.946 2.207 21.457 -1.1456 0.3353 -0.4382 +49413TIP3 H258303 3.973 2.153 21.318 -0.3502 0.1710 -0.2231 +49414TIP3 OH258304 11.148 2.614 19.008 0.8506 0.0697 0.0499 +49414TIP3 H158305 11.163 2.520 18.997 1.4644 0.0068 1.2976 +49414TIP3 H258306 11.236 2.652 19.002 0.8023 0.3833 1.1667 +49415TIP3 OH258307 5.559 8.682 2.301 0.0681 -0.0368 -0.1532 +49415TIP3 H158308 5.579 8.588 2.295 1.2875 0.2624 -1.1787 +49415TIP3 H258309 5.607 8.712 2.379 1.1488 0.0618 -0.8347 +49416TIP3 OH258310 7.661 10.136 20.767 0.3857 -0.1832 -0.1467 +49416TIP3 H158311 7.726 10.074 20.797 0.7994 0.2218 -0.1990 +49416TIP3 H258312 7.593 10.135 20.835 -0.0232 -1.3055 -0.5528 +49417TIP3 OH258313 1.824 8.206 1.937 0.0143 0.0761 -0.3615 +49417TIP3 H158314 1.851 8.254 1.858 0.4726 -1.1640 -0.9883 +49417TIP3 H258315 1.735 8.178 1.918 0.0341 -0.0055 -0.3339 +49418TIP3 OH258316 6.135 3.229 0.463 0.6317 0.1577 0.2037 +49418TIP3 H158317 6.153 3.136 0.474 2.4309 0.3562 -0.6506 +49418TIP3 H258318 6.220 3.271 0.471 -0.1895 1.7868 0.8974 +49419TIP3 OH258319 4.976 0.267 20.329 -0.0473 -0.6463 0.0977 +49419TIP3 H158320 4.961 0.323 20.253 -1.1059 -0.0459 0.7131 +49419TIP3 H258321 5.037 0.316 20.384 2.1269 -1.8583 -1.1329 +49420TIP3 OH258322 7.440 4.360 20.068 0.2470 -0.2378 -0.1943 +49420TIP3 H158323 7.384 4.305 20.124 -0.4582 0.9527 0.3110 +49420TIP3 H258324 7.527 4.321 20.076 -0.5094 -2.2510 -1.1320 +49421TIP3 OH258325 4.933 8.719 22.107 0.5660 -0.1285 -0.3502 +49421TIP3 H158326 5.016 8.735 22.153 -0.2614 1.5294 0.6738 +49421TIP3 H258327 4.870 8.705 22.178 -0.3298 0.2611 -1.0618 +49422TIP3 OH258328 2.879 6.907 20.125 0.2840 -0.1507 -0.4326 +49422TIP3 H158329 2.822 6.835 20.096 0.6943 -0.4539 -0.4879 +49422TIP3 H258330 2.923 6.872 20.202 0.0206 0.2669 -0.0890 +49423TIP3 OH258331 3.601 2.655 0.903 0.3579 -0.4751 0.4962 +49423TIP3 H158332 3.566 2.621 0.820 0.3798 1.1384 -0.2145 +49423TIP3 H258333 3.547 2.732 0.922 0.9603 -0.2834 1.4910 +49424TIP3 OH258334 7.903 7.045 2.526 0.4350 -0.2189 -1.2412 +49424TIP3 H158335 7.833 7.006 2.578 1.2685 -1.3057 -0.8991 +49424TIP3 H258336 7.963 7.082 2.591 0.7247 -0.2474 -1.4935 +49425TIP3 OH258337 6.719 6.653 20.011 0.7063 -0.4911 -0.1297 +49425TIP3 H158338 6.705 6.651 19.916 -0.3794 -0.8696 0.0255 +49425TIP3 H258339 6.632 6.668 20.047 1.1449 -0.1710 0.8064 +49426TIP3 OH258340 1.781 8.498 2.319 -0.2913 0.2314 0.6689 +49426TIP3 H158341 1.827 8.417 2.299 -0.4517 0.6135 -1.4470 +49426TIP3 H258342 1.729 8.477 2.397 -0.2804 -1.6899 0.2158 +49427TIP3 OH258343 3.045 8.092 2.687 -0.1262 0.4599 -0.2204 +49427TIP3 H158344 3.070 8.179 2.655 -3.2272 0.8788 -1.9254 +49427TIP3 H258345 3.112 8.033 2.652 -0.3630 1.6673 -2.9713 +49428TIP3 OH258346 6.735 2.749 21.650 -0.0360 -0.6331 -0.1201 +49428TIP3 H158347 6.641 2.759 21.665 -0.1515 -1.5079 -0.2416 +49428TIP3 H258348 6.763 2.835 21.617 -0.5525 0.0116 1.0799 +49429TIP3 OH258349 6.230 7.527 19.598 -0.3145 -0.2444 0.2253 +49429TIP3 H158350 6.148 7.483 19.623 -0.3874 1.0651 2.5954 +49429TIP3 H258351 6.248 7.586 19.671 2.7214 -0.4239 -0.2618 +49430TIP3 OH258352 1.568 9.032 2.067 -0.1533 -0.3944 0.2039 +49430TIP3 H158353 1.499 9.039 2.133 -0.9619 1.7238 -0.7952 +49430TIP3 H258354 1.522 9.036 1.983 1.1347 0.7378 -0.4792 +49431TIP3 OH258355 8.539 5.057 0.416 0.0654 -0.2793 -0.4631 +49431TIP3 H158356 8.467 5.050 0.479 -0.0234 -1.3622 -0.6658 +49431TIP3 H258357 8.617 5.037 0.467 0.1902 0.5163 -0.3300 +49432TIP3 OH258358 9.214 5.339 1.182 -0.1110 0.2573 0.1941 +49432TIP3 H158359 9.254 5.348 1.096 -0.3915 2.5121 0.2190 +49432TIP3 H258360 9.144 5.406 1.182 -2.6624 -2.2136 0.8271 +49433TIP3 OH258361 2.497 7.069 19.618 0.0102 0.0127 -0.9025 +49433TIP3 H158362 2.433 7.018 19.668 -0.5968 2.0345 0.5088 +49433TIP3 H258363 2.576 7.015 19.618 -0.2376 -0.4608 1.5503 +49434TIP3 OH258364 3.543 11.073 20.231 0.5621 -0.1986 0.5142 +49434TIP3 H158365 3.548 11.102 20.140 -0.1751 1.1287 0.8652 +49434TIP3 H258366 3.525 11.153 20.280 -1.8504 -1.2852 1.5258 +49435TIP3 OH258367 8.967 9.966 21.303 -0.5084 -0.8083 0.3187 +49435TIP3 H158368 8.925 9.885 21.332 0.4876 -1.2749 0.4968 +49435TIP3 H258369 8.947 9.971 21.209 -1.3674 -0.7546 0.4911 +49436TIP3 OH258370 6.472 10.216 21.790 0.1087 0.0514 -0.2691 +49436TIP3 H158371 6.469 10.124 21.763 1.1892 -0.4920 1.2847 +49436TIP3 H258372 6.545 10.253 21.739 0.2837 -0.2067 -0.2094 +49437TIP3 OH258373 2.463 7.948 2.488 -0.0973 0.0918 0.8922 +49437TIP3 H158374 2.511 7.948 2.406 1.0912 0.0791 1.5726 +49437TIP3 H258375 2.456 7.856 2.513 -1.1212 0.0318 0.4464 +49438TIP3 OH258376 6.992 11.117 22.370 0.5227 0.0174 0.1495 +49438TIP3 H158377 6.972 11.024 22.361 -0.6119 0.2796 -0.1626 +49438TIP3 H258378 6.937 11.160 22.306 -0.3787 1.0664 1.5679 +49439TIP3 OH258379 4.100 3.142 20.608 -0.1283 0.5193 0.0555 +49439TIP3 H158380 4.108 3.167 20.700 0.1279 1.4877 -0.2189 +49439TIP3 H258381 4.103 3.046 20.608 -1.3148 0.4522 1.1657 +49440TIP3 OH258382 6.441 6.586 21.877 1.2279 0.1317 -0.1349 +49440TIP3 H158383 6.474 6.598 21.966 1.3084 1.5339 -0.3257 +49440TIP3 H258384 6.435 6.675 21.842 -0.2958 -0.2816 -0.9976 +49441TIP3 OH258385 7.129 8.705 21.758 0.1156 0.3289 0.2834 +49441TIP3 H158386 7.200 8.706 21.821 0.8026 0.4582 -0.4842 +49441TIP3 H258387 7.064 8.766 21.793 1.1326 1.5250 0.1482 +49442TIP3 OH258388 8.654 9.189 22.180 0.8014 -0.6009 -0.2400 +49442TIP3 H158389 8.655 9.263 22.241 -0.8269 0.7011 -1.6648 +49442TIP3 H258390 8.744 9.158 22.178 1.9668 2.4450 -0.8051 +49443TIP3 OH258391 11.028 2.240 1.426 0.1876 0.5535 0.1348 +49443TIP3 H158392 11.120 2.244 1.401 0.7906 -0.9126 1.9719 +49443TIP3 H258393 10.994 2.162 1.382 0.3501 -0.0234 1.0090 +49444TIP3 OH258394 10.861 10.944 21.049 -0.5407 -0.1722 -0.2581 +49444TIP3 H158395 10.922 10.943 21.123 -0.4658 -0.0229 -0.3178 +49444TIP3 H258396 10.890 10.874 20.992 0.6288 0.9715 -1.1316 +49445TIP3 OH258397 4.113 9.782 20.330 0.3415 0.5193 0.0870 +49445TIP3 H158398 4.165 9.858 20.303 1.4793 -0.1503 0.3173 +49445TIP3 H258399 4.072 9.809 20.412 0.4602 0.9994 -0.0090 +49446TIP3 OH258400 9.280 6.808 21.264 -0.2041 0.4038 -0.6454 +49446TIP3 H158401 9.203 6.771 21.221 0.4209 -0.3434 -1.1438 +49446TIP3 H258402 9.346 6.812 21.195 0.0272 1.6233 -0.3820 +49447TIP3 OH258403 7.751 0.446 2.236 0.3889 0.8410 0.3548 +49447TIP3 H158404 7.770 0.353 2.249 -0.6519 0.2915 -1.5779 +49447TIP3 H258405 7.771 0.461 2.143 0.3580 2.5020 0.5955 +49448TIP3 OH258406 0.716 3.427 2.778 -0.3735 0.1448 0.4540 +49448TIP3 H158407 0.661 3.350 2.765 1.1260 -0.6888 -1.5590 +49448TIP3 H258408 0.658 3.501 2.762 -1.2333 -0.6605 -0.2790 +49449TIP3 OH258409 10.355 0.042 0.040 -0.7408 -0.2409 0.2254 +49449TIP3 H158410 10.422 0.011 -0.021 1.6703 1.2111 1.9333 +49449TIP3 H258411 10.273 0.037 -0.009 0.7359 -1.1443 -2.3460 +49450TIP3 OH258412 5.305 11.179 18.823 -0.2844 0.3664 -0.1848 +49450TIP3 H158413 5.302 11.265 18.866 0.2325 0.6367 -0.6942 +49450TIP3 H258414 5.342 11.196 18.737 -2.3697 0.0117 -1.2184 +49451TIP3 OH258415 2.436 0.054 19.972 0.2792 0.3370 0.4964 +49451TIP3 H158416 2.371 0.073 19.904 1.1172 1.9067 0.0661 +49451TIP3 H258417 2.433 -0.041 19.983 -0.5260 0.1492 -1.0790 +49452TIP3 OH258418 7.070 10.576 0.918 -0.1396 -0.6954 0.1781 +49452TIP3 H158419 7.017 10.654 0.935 -0.4997 -0.9287 0.1241 +49452TIP3 H258420 7.155 10.597 0.957 -0.0634 -0.0575 -0.3175 +49453TIP3 OH258421 5.431 4.568 22.172 -0.3647 -0.4483 -0.0824 +49453TIP3 H158422 5.426 4.661 22.149 3.8213 0.1063 0.5573 +49453TIP3 H258423 5.396 4.523 22.095 0.4041 1.6095 -1.7468 +49454TIP3 OH258424 8.660 1.477 21.692 -0.2715 0.0530 -0.6320 +49454TIP3 H158425 8.708 1.512 21.766 -1.4039 0.5901 -0.1267 +49454TIP3 H258426 8.569 1.502 21.708 -0.6325 -0.3619 -1.8836 +49455TIP3 OH258427 8.993 10.053 2.595 -0.1664 -0.5563 -0.5989 +49455TIP3 H158428 9.076 10.046 2.644 -0.1066 -0.9862 -0.7556 +49455TIP3 H258429 8.927 10.023 2.657 -0.2199 -0.1201 -0.4410 +49456TIP3 OH258430 9.161 6.224 19.539 -0.2415 0.0522 0.5757 +49456TIP3 H158431 9.101 6.153 19.564 -0.4408 0.7214 2.0985 +49456TIP3 H258432 9.105 6.292 19.504 0.0504 -0.9624 -2.1557 +49457TIP3 OH258433 8.173 4.415 20.514 0.0768 0.1076 -0.6366 +49457TIP3 H158434 8.255 4.445 20.553 -0.9859 0.5045 1.4339 +49457TIP3 H258435 8.166 4.463 20.431 2.6454 -1.1142 -1.6822 +49458TIP3 OH258436 6.517 1.230 21.013 0.1998 -0.3563 -0.0374 +49458TIP3 H158437 6.460 1.176 20.959 -1.1200 0.6924 0.2344 +49458TIP3 H258438 6.572 1.278 20.951 -0.2018 -0.3288 -0.3688 +49459TIP3 OH258439 9.522 4.295 19.309 0.3510 0.1365 -0.2392 +49459TIP3 H158440 9.592 4.348 19.271 0.1950 0.0788 -0.6036 +49459TIP3 H258441 9.533 4.208 19.270 -1.6586 0.8079 -2.5502 +49460TIP3 OH258442 5.150 4.395 2.416 0.4621 -0.6047 0.4281 +49460TIP3 H158443 5.244 4.390 2.397 0.8003 3.3352 0.1351 +49460TIP3 H258444 5.109 4.404 2.330 0.3819 1.9896 0.6561 +49461TIP3 OH258445 7.488 9.022 21.749 0.2068 -0.0649 0.4309 +49461TIP3 H158446 7.496 9.052 21.840 1.4878 -0.6792 0.5407 +49461TIP3 H258447 7.409 9.064 21.717 -0.4976 -0.1597 1.9585 +49462TIP3 OH258448 8.229 8.027 2.697 -0.1374 0.3118 0.0591 +49462TIP3 H158449 8.217 7.975 2.617 -0.2508 -0.7756 0.7694 +49462TIP3 H258450 8.322 8.021 2.716 -0.3039 -0.5005 0.6971 +49463TIP3 OH258451 10.109 4.592 19.397 -0.1576 0.0703 0.2756 +49463TIP3 H158452 10.201 4.617 19.397 -0.5035 1.4489 0.0681 +49463TIP3 H258453 10.078 4.613 19.485 -0.1179 -1.0398 0.5625 +49464TIP3 OH258454 6.980 5.128 1.690 -0.2382 -0.1009 0.2092 +49464TIP3 H158455 6.992 5.052 1.633 0.1717 0.0924 0.0356 +49464TIP3 H258456 6.955 5.199 1.631 -0.6290 -0.0955 0.3728 +49465TIP3 OH258457 5.584 4.198 8.562 -0.5366 -0.3741 -0.5256 +49465TIP3 H158458 5.517 4.231 8.622 0.4276 2.1264 -0.7514 +49465TIP3 H258459 5.629 4.129 8.612 0.3582 1.7375 1.7687 +49466TIP3 OH258460 8.332 3.290 18.614 0.7243 -0.0698 0.7680 +49466TIP3 H158461 8.372 3.263 18.532 -1.0839 -1.2272 0.2101 +49466TIP3 H258462 8.241 3.307 18.592 0.3579 0.2683 2.4085 +49467TIP3 OH258463 5.199 6.257 21.855 -0.0702 0.4119 -0.8547 +49467TIP3 H158464 5.162 6.346 21.853 -0.2616 0.3769 0.3670 +49467TIP3 H258465 5.293 6.270 21.844 -0.1275 0.7491 -0.9731 +49468TIP3 OH258466 0.763 3.603 3.364 0.3908 0.2096 0.2651 +49468TIP3 H158467 0.820 3.562 3.299 -0.8886 0.4184 -1.0497 +49468TIP3 H258468 0.737 3.686 3.324 0.1914 0.7172 1.4011 +49469TIP3 OH258469 11.425 2.963 19.207 0.1096 0.4091 -0.0532 +49469TIP3 H158470 11.351 2.949 19.266 -0.9692 1.9101 -0.9512 +49469TIP3 H258471 11.398 3.038 19.154 1.4371 -0.2851 -1.7961 +49470TIP3 OH258472 7.080 9.127 22.369 -0.2152 0.3534 -0.1153 +49470TIP3 H158473 7.040 9.140 22.455 -1.8478 0.7104 -0.9099 +49470TIP3 H258474 7.132 9.206 22.354 0.8564 -0.1224 0.9320 +49471TIP3 OH258475 4.018 2.617 10.209 0.4988 0.1573 -0.0021 +49471TIP3 H158476 4.008 2.639 10.302 0.0431 -0.4707 0.1042 +49471TIP3 H258477 4.092 2.671 10.180 1.0016 -0.0464 0.8539 +49472TIP3 OH258478 5.513 10.565 1.503 0.2618 0.3466 -0.3043 +49472TIP3 H158479 5.568 10.494 1.470 -0.0025 0.8314 -1.8765 +49472TIP3 H258480 5.431 10.556 1.455 -0.8105 0.0586 1.4994 +49473TIP3 OH258481 7.973 2.122 2.880 0.4725 0.2168 -0.2596 +49473TIP3 H158482 7.899 2.134 2.820 -0.7798 -0.4319 1.0817 +49473TIP3 H258483 8.042 2.176 2.844 -1.3062 2.5021 -0.4791 +49474TIP3 OH258484 4.976 9.700 0.670 -0.3809 0.3002 0.2138 +49474TIP3 H158485 4.893 9.682 0.626 0.9078 0.8806 -2.6959 +49474TIP3 H258486 4.958 9.777 0.724 -1.3208 1.6585 -1.8995 +49475TIP3 OH258487 4.025 5.703 3.428 0.3078 -0.6529 0.5445 +49475TIP3 H158488 4.104 5.704 3.375 0.6045 0.6690 0.9910 +49475TIP3 H258489 4.012 5.610 3.449 -0.5076 -1.3870 -2.7829 +49476TIP3 OH258490 1.689 1.957 18.282 0.4814 0.1924 0.6206 +49476TIP3 H158491 1.751 1.903 18.232 0.8423 0.3287 0.9123 +49476TIP3 H258492 1.734 2.040 18.294 0.5093 0.0727 1.3929 +49477TIP3 OH258493 2.166 3.356 20.119 0.1752 -0.5493 0.4635 +49477TIP3 H158494 2.250 3.387 20.154 -0.4423 2.1778 -0.2844 +49477TIP3 H258495 2.108 3.353 20.195 -0.7765 4.0116 0.1994 +49478TIP3 OH258496 6.526 9.634 19.740 0.3187 0.1626 0.0995 +49478TIP3 H158497 6.588 9.563 19.723 0.9036 0.4485 0.9603 +49478TIP3 H258498 6.455 9.619 19.677 0.9757 -0.5078 -0.5110 +49479TIP3 OH258499 1.543 2.533 21.114 0.1364 1.0041 0.3738 +49479TIP3 H158500 1.535 2.442 21.144 0.2560 1.1038 0.7110 +49479TIP3 H258501 1.461 2.574 21.142 -0.1710 0.8615 -0.2884 +49480TIP3 OH258502 10.063 8.065 19.682 0.1405 0.1809 0.1269 +49480TIP3 H158503 9.983 8.019 19.653 -1.2735 2.0253 0.8944 +49480TIP3 H258504 10.068 8.047 19.776 1.2633 -0.7840 -0.0962 +49481TIP3 OH258505 10.770 8.813 15.510 0.2693 -0.1782 0.0973 +49481TIP3 H158506 10.856 8.830 15.472 -1.3335 2.4875 -2.7569 +49481TIP3 H258507 10.737 8.736 15.463 -0.0348 0.6123 -1.0324 +49482TIP3 OH258508 5.340 2.505 22.009 -0.3251 0.2243 -0.0805 +49482TIP3 H158509 5.245 2.511 22.001 -0.4914 -1.4954 0.2046 +49482TIP3 H258510 5.356 2.500 22.103 -0.2601 -2.5280 -0.1483 +49483TIP3 OH258511 8.187 8.468 3.271 0.1581 -0.8724 0.3637 +49483TIP3 H158512 8.105 8.517 3.262 1.2514 1.1133 0.5691 +49483TIP3 H258513 8.220 8.461 3.181 0.8142 0.3067 0.4922 +49484TIP3 OH258514 3.333 3.008 1.582 0.0901 0.4810 -0.1625 +49484TIP3 H158515 3.377 2.924 1.567 -0.1624 0.2936 0.1458 +49484TIP3 H258516 3.332 3.050 1.496 -0.2940 -0.0780 -0.4384 +49485TIP3 OH258517 3.586 6.213 21.417 -0.2269 0.3013 0.4040 +49485TIP3 H158518 3.557 6.244 21.503 -2.6529 -0.4010 -0.0980 +49485TIP3 H258519 3.506 6.189 21.371 0.8836 1.6778 -2.5183 +49486TIP3 OH258520 0.047 5.004 18.364 0.2448 0.0361 -0.1744 +49486TIP3 H158521 0.091 5.080 18.403 -2.5878 0.8079 1.8760 +49486TIP3 H258522 0.076 4.930 18.417 0.2345 0.2862 0.1877 +49487TIP3 OH258523 3.951 6.228 19.362 -0.2054 0.1557 -0.5184 +49487TIP3 H158524 4.029 6.253 19.412 -0.7738 0.3840 0.2824 +49487TIP3 H258525 3.898 6.177 19.424 -0.8789 0.3435 -0.9267 +49488TIP3 OH258526 8.061 11.185 0.374 -0.5506 0.0621 0.2970 +49488TIP3 H158527 8.053 11.091 0.356 1.5703 0.2521 -2.4036 +49488TIP3 H258528 8.064 11.226 0.288 -2.0137 2.7432 1.3918 +49489TIP3 OH258529 8.835 8.492 18.788 0.1082 -0.3162 0.0349 +49489TIP3 H158530 8.775 8.535 18.849 -0.4163 -2.0273 0.7737 +49489TIP3 H258531 8.823 8.539 18.705 -0.4544 0.9212 0.7881 +49490TIP3 OH258532 4.578 4.026 2.988 0.7369 -0.3283 -0.6593 +49490TIP3 H158533 4.502 4.078 2.964 -0.9349 -1.1410 2.3581 +49490TIP3 H258534 4.638 4.088 3.030 0.2855 -0.2377 -0.1463 +49491TIP3 OH258535 3.940 5.931 17.719 -0.2360 -0.4844 -0.2733 +49491TIP3 H158536 4.031 5.957 17.705 0.0997 -0.7784 1.1768 +49491TIP3 H258537 3.889 6.007 17.691 0.4165 -0.4407 -1.4367 +49492TIP3 OH258538 2.280 4.789 2.161 0.0616 -0.2353 0.2426 +49492TIP3 H158539 2.250 4.750 2.243 -1.0850 -1.1363 -0.5775 +49492TIP3 H258540 2.250 4.729 2.093 -1.1027 1.6541 -1.0174 +49493TIP3 OH258541 4.938 10.521 21.699 0.5295 -0.0808 0.1539 +49493TIP3 H158542 4.955 10.615 21.695 2.1221 -0.2595 1.4249 +49493TIP3 H258543 4.945 10.499 21.792 -0.1183 -1.4047 -0.0814 +49494TIP3 OH258544 8.127 8.858 22.466 -0.0519 0.2862 -0.1846 +49494TIP3 H158545 8.051 8.802 22.455 -0.9416 1.5206 -0.5153 +49494TIP3 H258546 8.192 8.802 22.510 -1.0777 -0.8292 -0.0433 +49495TIP3 OH258547 5.642 4.327 22.165 0.4161 0.4254 0.3152 +49495TIP3 H158548 5.550 4.328 22.140 0.7861 2.0437 -1.1172 +49495TIP3 H258549 5.643 4.286 22.252 -1.4810 -0.8198 -0.1961 +49496TIP3 OH258550 2.935 10.971 19.394 0.0275 0.6556 -0.5051 +49496TIP3 H158551 2.953 11.040 19.458 2.6342 0.6936 -1.1600 +49496TIP3 H258552 2.978 10.893 19.431 -4.4056 -1.3640 1.1850 +49497TIP3 OH258553 9.834 5.074 18.710 -0.1351 -0.0007 -0.0756 +49497TIP3 H158554 9.747 5.050 18.677 -0.0399 -2.1429 1.0136 +49497TIP3 H258555 9.886 4.994 18.702 2.1695 1.5517 -1.8382 +49498TIP3 OH258556 4.685 7.793 19.883 -0.3607 -0.0701 0.3540 +49498TIP3 H158557 4.767 7.834 19.910 0.7593 -0.3094 -2.3270 +49498TIP3 H258558 4.626 7.866 19.865 -0.2690 0.1547 0.9629 +49499TIP3 OH258559 4.970 7.469 20.478 0.0310 -0.2380 0.6002 +49499TIP3 H158560 5.011 7.398 20.528 -1.2528 -2.3668 -1.2081 +49499TIP3 H258561 4.943 7.429 20.396 -2.0145 2.0337 0.0354 +49500TIP3 OH258562 8.653 6.488 1.857 0.4193 -0.4467 0.4735 +49500TIP3 H158563 8.674 6.547 1.784 -0.3870 0.8946 1.2804 +49500TIP3 H258564 8.558 6.495 1.866 0.3373 -1.6973 0.7610 +49501TIP3 OH258565 2.424 2.525 21.142 -0.1816 -0.2861 0.1649 +49501TIP3 H158566 2.475 2.540 21.222 -1.6322 0.3277 1.0056 +49501TIP3 H258567 2.420 2.611 21.100 -0.3439 -0.3843 -0.0180 +49502TIP3 OH258568 3.552 3.371 0.205 -0.4616 0.5355 -0.1473 +49502TIP3 H158569 3.562 3.438 0.138 -1.3006 1.7931 0.9235 +49502TIP3 H258570 3.641 3.351 0.233 0.0766 -1.3307 -2.7958 +49503TIP3 OH258571 4.800 9.731 0.981 -0.3147 -0.1893 0.0264 +49503TIP3 H158572 4.762 9.736 0.894 0.7686 -0.6558 -0.4884 +49503TIP3 H258573 4.804 9.822 1.011 -1.4702 -0.0997 -0.0476 +49504TIP3 OH258574 2.461 9.628 19.702 0.2195 -0.6487 -0.1387 +49504TIP3 H158575 2.428 9.635 19.613 -0.0105 -1.0449 -0.0861 +49504TIP3 H258576 2.423 9.547 19.736 -2.0621 0.9118 1.2898 +49505TIP3 OH258577 1.806 2.206 18.331 0.2988 0.1701 -0.1269 +49505TIP3 H158578 1.842 2.197 18.419 1.4757 1.1410 -0.4903 +49505TIP3 H258579 1.770 2.295 18.328 0.6392 0.2988 -0.7400 +49506TIP3 OH258580 9.128 10.245 1.412 -0.0115 0.2170 0.6368 +49506TIP3 H158581 9.052 10.221 1.465 -0.3510 0.7215 0.3913 +49506TIP3 H258582 9.102 10.223 1.322 0.3523 -0.1349 0.6189 +49507TIP3 OH258583 10.778 9.503 21.580 0.4054 -0.0420 -0.1466 +49507TIP3 H158584 10.793 9.568 21.512 -1.6342 -0.9295 -1.5533 +49507TIP3 H258585 10.865 9.486 21.617 1.4363 1.1675 -1.8819 +49508TIP3 OH258586 4.421 7.752 22.502 -0.0669 -0.7442 -0.1450 +49508TIP3 H158587 4.463 7.784 22.422 0.3102 0.0278 0.3392 +49508TIP3 H258588 4.494 7.734 22.562 -0.3618 1.8770 1.1773 +49509TIP3 OH258589 7.279 3.624 22.423 -0.2922 -0.3117 0.3047 +49509TIP3 H158590 7.187 3.598 22.424 -0.7297 1.1174 1.4709 +49509TIP3 H258591 7.308 3.612 22.513 0.8173 -1.1602 -0.1439 +49510TIP3 OH258592 0.307 2.264 19.553 0.5720 -0.0591 -0.3477 +49510TIP3 H158593 0.239 2.200 19.536 0.1287 0.5278 -0.8350 +49510TIP3 H258594 0.268 2.348 19.528 1.6358 0.2302 -1.1160 +49511TIP3 OH258595 11.267 0.214 3.313 0.5039 -0.6523 -0.2352 +49511TIP3 H158596 11.276 0.286 3.376 0.2350 -0.6828 -0.1595 +49511TIP3 H258597 11.320 0.143 3.350 -1.9878 -1.7285 1.5451 +49512TIP3 OH258598 10.808 9.061 19.192 -0.2798 -0.7747 -0.6792 +49512TIP3 H158599 10.807 8.979 19.143 1.0253 -0.3974 -1.3995 +49512TIP3 H258600 10.804 9.130 19.125 -0.5780 -0.2388 -0.1302 +49513TIP3 OH258601 10.472 8.005 3.144 0.1402 -0.1313 -0.5257 +49513TIP3 H158602 10.389 8.012 3.191 0.5960 1.3779 0.1001 +49513TIP3 H258603 10.537 7.984 3.211 0.0912 -2.8082 -1.2225 +49514TIP3 OH258604 2.353 9.922 3.328 -0.5711 0.2074 0.5766 +49514TIP3 H158605 2.424 9.937 3.390 -0.4537 1.5024 0.1580 +49514TIP3 H258606 2.316 9.838 3.355 -0.5769 0.7544 2.4391 +49515TIP3 OH258607 6.707 4.042 0.035 0.3724 -0.7713 0.2367 +49515TIP3 H158608 6.784 4.081 0.076 0.2716 0.2679 -0.5012 +49515TIP3 H258609 6.674 4.111 -0.023 -1.4789 -0.9566 0.9953 +49516TIP3 OH258610 3.254 11.316 2.591 0.4677 -0.0376 0.2085 +49516TIP3 H158611 3.176 11.261 2.597 0.2032 0.3042 -0.0956 +49516TIP3 H258612 3.326 11.258 2.618 0.4893 -1.1993 -2.0087 +49517TIP3 OH258613 8.266 11.403 21.012 0.1866 -0.1940 0.2157 +49517TIP3 H158614 8.220 11.428 21.092 1.5584 0.4425 0.8504 +49517TIP3 H258615 8.243 11.311 20.999 0.4010 -0.4826 1.6855 +49518TIP3 OH258616 10.915 5.861 18.495 0.3897 -0.3297 -0.3405 +49518TIP3 H158617 10.902 5.766 18.501 1.1102 -0.4712 -0.8433 +49518TIP3 H258618 10.901 5.881 18.403 1.2871 -0.1208 -0.4413 +49519TIP3 OH258619 6.910 8.454 19.135 -0.0199 -1.2015 -0.2896 +49519TIP3 H158620 6.974 8.462 19.064 0.7191 -0.7522 0.4133 +49519TIP3 H258621 6.881 8.362 19.131 0.6846 -1.4178 -0.5989 +49520TIP3 OH258622 4.923 3.267 1.503 -0.3360 1.2351 -0.3179 +49520TIP3 H158623 5.015 3.290 1.511 -0.1730 0.7006 -0.5937 +49520TIP3 H258624 4.876 3.348 1.525 0.1970 1.5665 -0.3748 +49521TIP3 OH258625 1.963 8.295 22.024 -0.0760 0.2767 -0.5400 +49521TIP3 H158626 1.996 8.348 21.951 0.5926 -1.4453 -1.5585 +49521TIP3 H258627 2.039 8.285 22.082 1.0499 -2.7042 -2.2975 +49522TIP3 OH258628 1.072 7.013 19.187 -0.1925 -0.0467 -0.6481 +49522TIP3 H158629 1.018 7.008 19.266 0.8330 0.1009 0.0851 +49522TIP3 H258630 1.073 7.105 19.164 0.6959 0.1260 0.0356 +49523TIP3 OH258631 8.816 4.908 3.186 -0.0822 -0.1571 -0.4289 +49523TIP3 H158632 8.852 4.855 3.115 -2.2797 -2.3728 -0.0647 +49523TIP3 H258633 8.854 4.871 3.266 0.5045 0.7053 -0.2965 +49524TIP3 OH258634 10.037 7.089 0.266 0.5024 0.8015 -0.1462 +49524TIP3 H158635 10.112 7.029 0.262 0.8964 1.3049 -0.4479 +49524TIP3 H258636 10.043 7.127 0.353 0.3128 0.4802 0.0076 +49525TIP3 OH258637 11.606 2.935 19.590 -0.0858 -0.1180 -0.4167 +49525TIP3 H158638 11.513 2.950 19.573 -0.2203 0.1058 0.4547 +49525TIP3 H258639 11.608 2.874 19.663 0.4151 1.2367 0.7538 +49526TIP3 OH258640 4.470 3.230 21.967 0.1706 0.6120 -0.2598 +49526TIP3 H158641 4.460 3.304 22.027 0.8652 0.0132 0.6254 +49526TIP3 H258642 4.535 3.259 21.903 -0.6222 1.2797 -0.7844 +49527TIP3 OH258643 1.050 4.370 19.391 -0.7096 0.2769 -0.5293 +49527TIP3 H158644 1.074 4.432 19.322 0.5032 -0.1232 -0.4842 +49527TIP3 H258645 1.103 4.397 19.467 1.6516 -2.1376 -1.1514 +49528TIP3 OH258646 4.771 2.089 21.306 0.4571 0.4226 -0.2479 +49528TIP3 H158647 4.789 2.176 21.342 -0.1183 1.0012 -1.2878 +49528TIP3 H258648 4.676 2.085 21.299 0.4420 -0.5569 0.3858 +49529TIP3 OH258649 6.940 10.389 1.535 -0.3420 0.2317 -0.1999 +49529TIP3 H158650 6.893 10.469 1.554 -0.5507 0.3171 -1.0427 +49529TIP3 H258651 6.900 10.323 1.592 -0.3098 0.6665 0.3397 +49530TIP3 OH258652 1.891 4.710 22.075 0.0804 -0.1355 -0.4721 +49530TIP3 H158653 1.862 4.792 22.114 -1.0142 -0.5127 -0.4749 +49530TIP3 H258654 1.987 4.714 22.080 0.0694 1.4190 -1.0573 +49531TIP3 OH258655 8.781 8.480 2.217 0.1652 -0.2512 -0.0664 +49531TIP3 H158656 8.730 8.401 2.236 0.8770 -0.3891 1.3820 +49531TIP3 H258657 8.826 8.500 2.299 0.5754 1.2430 -0.6266 +49532TIP3 OH258658 11.206 7.922 22.188 -0.1328 -0.6052 -0.5791 +49532TIP3 H158659 11.150 8.000 22.188 -0.9576 -1.1802 0.3566 +49532TIP3 H258660 11.248 7.922 22.274 1.2573 -0.2460 -1.2269 +49533TIP3 OH258661 4.436 8.966 1.624 -0.0252 -0.6574 -0.2012 +49533TIP3 H158662 4.374 8.980 1.695 -1.6931 -0.4547 -1.6295 +49533TIP3 H258663 4.392 8.904 1.566 1.4294 -1.0658 -0.9032 +49534TIP3 OH258664 3.844 9.312 22.159 0.4971 0.4959 0.5728 +49534TIP3 H158665 3.892 9.233 22.185 1.0333 0.5597 -0.2093 +49534TIP3 H258666 3.754 9.294 22.186 -0.0780 -1.7362 -2.3415 +49535TIP3 OH258667 9.885 6.612 0.665 -0.4091 -0.0394 -0.0942 +49535TIP3 H158668 9.933 6.605 0.582 -0.3136 -0.9756 0.0281 +49535TIP3 H258669 9.906 6.699 0.698 1.6472 -0.6146 0.2261 +49536TIP3 OH258670 2.557 6.101 0.936 -0.4701 0.3164 0.3380 +49536TIP3 H158671 2.508 6.100 0.854 0.3487 0.5686 -0.1626 +49536TIP3 H258672 2.606 6.019 0.936 0.2240 0.7208 0.1362 +49537TIP3 OH258673 1.004 10.019 19.049 0.0160 -0.0106 0.3589 +49537TIP3 H158674 0.928 10.047 18.998 0.3424 1.1286 0.4771 +49537TIP3 H258675 0.999 10.070 19.130 2.2103 1.9894 -0.6383 +49538TIP3 OH258676 2.701 10.604 22.327 0.4320 0.2550 0.2442 +49538TIP3 H158677 2.656 10.599 22.242 2.3698 2.1483 -0.9980 +49538TIP3 H258678 2.699 10.514 22.360 0.1932 -0.6909 -2.1143 +49539TIP3 OH258679 8.870 8.624 22.387 0.2002 0.5072 -0.4537 +49539TIP3 H158680 8.793 8.676 22.406 0.8985 0.9876 1.2263 +49539TIP3 H258681 8.846 8.535 22.413 -0.2792 0.3522 -1.3722 +49540TIP3 OH258682 10.758 8.139 21.257 -0.1589 0.1650 -0.0256 +49540TIP3 H158683 10.799 8.161 21.173 -0.5548 1.4304 0.0848 +49540TIP3 H258684 10.671 8.108 21.234 -0.5229 1.1688 -0.0756 +49541TIP3 OH258685 8.456 9.467 1.406 0.1050 -0.2472 -0.0830 +49541TIP3 H158686 8.392 9.413 1.452 0.3380 -0.0411 0.4961 +49541TIP3 H258687 8.530 9.409 1.392 1.2326 0.4472 2.4544 +49542TIP3 OH258688 0.136 7.344 1.434 -0.5108 -0.2266 0.2534 +49542TIP3 H158689 0.195 7.298 1.494 1.3160 1.2174 -0.3616 +49542TIP3 H258690 0.095 7.412 1.488 0.9251 0.8947 -0.0188 +49543TIP3 OH258691 1.387 9.947 1.039 -0.3233 0.4865 -0.2829 +49543TIP3 H158692 1.466 9.999 1.058 -1.3554 2.2903 -0.6741 +49543TIP3 H258693 1.393 9.928 0.946 -0.6066 1.1180 -0.4366 +49544TIP3 OH258694 7.254 2.083 2.736 -0.3978 0.2162 -0.0406 +49544TIP3 H158695 7.202 2.024 2.790 0.7172 0.1073 0.9665 +49544TIP3 H258696 7.337 2.037 2.723 -0.9274 -0.1969 -2.7057 +49545TIP3 OH258697 8.422 9.015 19.120 -0.0267 -0.0857 -0.5310 +49545TIP3 H158698 8.435 8.927 19.087 1.1283 -0.2830 0.3589 +49545TIP3 H258699 8.468 9.071 19.057 0.1070 -0.2245 -0.5585 +49546TIP3 OH258700 6.529 1.871 1.145 0.3221 0.4973 -0.1738 +49546TIP3 H158701 6.616 1.859 1.181 -0.1902 -0.4111 0.8112 +49546TIP3 H258702 6.504 1.785 1.111 -0.6304 0.4451 0.6017 +49547TIP3 OH258703 7.059 4.092 20.976 -0.5141 0.0386 -0.2856 +49547TIP3 H158704 7.078 4.148 21.051 -0.8530 0.3020 -0.3928 +49547TIP3 H258705 7.105 4.009 20.995 -1.0710 -0.1026 0.4825 +49548TIP3 OH258706 5.583 5.107 21.651 0.8208 0.0677 0.3742 +49548TIP3 H158707 5.586 5.183 21.593 -1.8335 0.3635 0.5168 +49548TIP3 H258708 5.654 5.050 21.619 1.1717 1.4186 -1.4215 +49549TIP3 OH258709 2.950 9.147 22.356 0.1310 0.4965 -0.1569 +49549TIP3 H158710 2.957 9.089 22.431 -0.0081 0.3767 -0.2350 +49549TIP3 H258711 2.892 9.218 22.386 -1.7191 -0.6511 -0.8190 +49550TIP3 OH258712 9.882 9.655 18.630 -0.1828 -0.2504 -0.5959 +49550TIP3 H158713 9.821 9.590 18.596 0.0128 -0.8546 0.1737 +49550TIP3 H258714 9.884 9.724 18.563 -0.8061 -0.7734 -1.1658 +49551TIP3 OH258715 10.874 11.498 20.405 0.2719 0.0520 0.2489 +49551TIP3 H158716 10.814 11.561 20.445 1.2658 1.8248 -0.9134 +49551TIP3 H258717 10.826 11.464 20.329 1.0459 2.3452 -1.3737 +49552TIP3 OH258718 6.261 0.209 3.665 -0.2069 -0.2889 -0.7474 +49552TIP3 H158719 6.262 0.293 3.712 -4.2175 -1.1520 1.3474 +49552TIP3 H258720 6.328 0.157 3.709 -0.2774 0.6392 0.5437 +49553TIP3 OH258721 1.041 7.625 0.703 0.3149 -0.3935 0.1498 +49553TIP3 H158722 1.049 7.648 0.610 -0.2337 -2.2127 -0.3765 +49553TIP3 H258723 1.059 7.707 0.749 -0.8800 0.9174 -1.5951 +49554TIP3 OH258724 2.655 3.432 19.862 -0.0764 -0.5495 0.2814 +49554TIP3 H158725 2.563 3.454 19.876 0.6824 3.7367 -0.1332 +49554TIP3 H258726 2.693 3.432 19.950 0.2229 2.2250 0.2540 +49555TIP3 OH258727 1.998 9.598 1.665 -0.0672 -0.2239 0.3502 +49555TIP3 H158728 1.963 9.600 1.576 -1.7369 2.5965 0.9617 +49555TIP3 H258729 1.923 9.572 1.719 0.0957 0.9910 1.1938 +49556TIP3 OH258730 11.335 0.269 3.907 -0.3313 0.0592 -0.6222 +49556TIP3 H158731 11.404 0.210 3.876 0.1754 0.3582 -0.0654 +49556TIP3 H258732 11.263 0.211 3.931 -0.8882 -0.1860 -2.6600 +49557TIP3 OH258733 4.555 2.104 19.835 -0.1153 0.1456 -0.1009 +49557TIP3 H158734 4.537 2.165 19.907 -2.0660 -1.5061 0.9074 +49557TIP3 H258735 4.647 2.119 19.814 -0.0062 2.0350 1.4291 +49558TIP3 OH258736 8.744 6.625 1.365 -0.1954 -0.6912 0.3358 +49558TIP3 H158737 8.667 6.644 1.311 1.3515 -0.3072 -1.8704 +49558TIP3 H258738 8.811 6.685 1.332 1.7264 -2.5830 0.6025 +49559TIP3 OH258739 11.184 3.289 1.276 0.2316 0.1230 0.5947 +49559TIP3 H158740 11.199 3.198 1.248 1.7920 0.5706 -0.1068 +49559TIP3 H258741 11.099 3.312 1.237 -0.2856 -1.0934 0.9570 +49560TIP3 OH258742 9.164 4.340 19.689 0.1759 -0.0848 -0.0271 +49560TIP3 H158743 9.086 4.380 19.728 -0.9837 -0.6865 -1.6046 +49560TIP3 H258744 9.142 4.247 19.683 1.9043 -0.6252 1.4708 +49561TIP3 OH258745 11.051 2.176 19.449 -0.2265 0.1074 -0.3304 +49561TIP3 H158746 11.102 2.129 19.516 0.0915 1.2893 0.2912 +49561TIP3 H258747 10.961 2.147 19.463 0.2844 -2.4953 -1.8505 +49562TIP3 OH258748 1.640 1.709 19.754 -0.4871 -0.1557 0.7671 +49562TIP3 H158749 1.627 1.799 19.782 0.0238 -0.3401 1.6358 +49562TIP3 H258750 1.707 1.675 19.814 0.7794 -0.5179 -0.8072 +49563TIP3 OH258751 6.190 3.994 20.365 -0.1407 0.3567 0.0671 +49563TIP3 H158752 6.164 4.078 20.327 -2.1102 -1.1999 -2.3783 +49563TIP3 H258753 6.192 4.010 20.459 0.0810 3.2417 -0.3307 +49564TIP3 OH258754 5.308 6.568 2.652 0.6477 0.1699 -0.7749 +49564TIP3 H158755 5.280 6.658 2.664 1.6395 0.5227 -0.9924 +49564TIP3 H258756 5.375 6.572 2.583 0.6592 -0.7325 -0.8325 +49565TIP3 OH258757 10.301 10.025 20.629 0.2758 -0.5744 -0.2893 +49565TIP3 H158758 10.301 10.110 20.585 1.5359 0.6160 1.8618 +49565TIP3 H258759 10.264 10.042 20.715 -0.4528 -2.4706 -0.1671 +49566TIP3 OH258760 4.650 9.809 22.447 -0.3519 0.4112 0.2868 +49566TIP3 H158761 4.563 9.845 22.430 -0.0550 0.1013 -2.3030 +49566TIP3 H258762 4.633 9.720 22.478 -0.9669 0.7204 0.8603 +49567TIP3 OH258763 9.836 9.938 19.152 -0.2760 -0.2137 -0.0106 +49567TIP3 H158764 9.924 9.968 19.127 -0.2556 0.9178 1.2692 +49567TIP3 H258765 9.779 9.971 19.083 0.1271 0.3754 -0.0727 +49568TIP3 OH258766 0.307 9.582 21.390 0.4517 0.8201 0.2432 +49568TIP3 H158767 0.277 9.648 21.329 0.4081 1.5900 1.0769 +49568TIP3 H258768 0.397 9.562 21.363 0.5286 1.3607 0.1034 +49569TIP3 OH258769 5.130 0.251 19.123 -0.1116 -0.2329 0.5248 +49569TIP3 H158770 5.160 0.164 19.095 0.2719 -0.0892 0.4874 +49569TIP3 H258771 5.074 0.281 19.051 -0.2434 -0.4440 0.5359 +49570TIP3 OH258772 7.940 9.672 19.963 -0.1862 0.2890 0.0159 +49570TIP3 H158773 7.888 9.737 19.915 1.4596 1.9093 0.3283 +49570TIP3 H258774 7.953 9.709 20.050 0.5269 -0.6042 0.3153 +49571TIP3 OH258775 10.572 5.893 21.080 0.3562 0.0056 0.0136 +49571TIP3 H158776 10.521 5.964 21.041 2.2628 1.8589 0.6576 +49571TIP3 H258777 10.616 5.852 21.006 -0.1401 0.0030 -0.2863 +49572TIP3 OH258778 10.913 9.547 20.123 1.0373 -0.4884 0.0548 +49572TIP3 H158779 10.973 9.558 20.049 -0.3892 -0.3210 -1.1137 +49572TIP3 H258780 10.851 9.619 20.115 0.1697 -1.1375 0.7464 +49573TIP3 OH258781 5.780 7.436 1.049 -0.2828 -0.5841 0.1526 +49573TIP3 H158782 5.780 7.517 1.099 0.4426 0.0512 -0.8347 +49573TIP3 H258783 5.744 7.371 1.109 0.6452 0.1138 1.5407 +49574TIP3 OH258784 1.483 1.904 2.063 -0.4882 -0.5058 -0.2559 +49574TIP3 H158785 1.457 1.995 2.076 -0.3435 -0.4357 -0.4566 +49574TIP3 H258786 1.419 1.854 2.113 -2.5922 -0.5130 -2.7387 +49575TIP3 OH258787 4.239 0.571 19.840 0.6740 -0.4393 -0.1268 +49575TIP3 H158788 4.188 0.615 19.908 1.2287 0.0739 -0.0341 +49575TIP3 H258789 4.224 0.478 19.855 -1.4422 -0.3120 -1.0138 +49576TIP3 OH258790 3.810 3.484 20.939 -0.7823 -0.2881 0.3250 +49576TIP3 H158791 3.886 3.438 20.904 -0.3856 0.7275 -0.1934 +49576TIP3 H258792 3.788 3.548 20.872 -0.8217 0.8118 1.3494 +49577TIP3 OH258793 1.237 9.570 19.566 -0.2434 -0.1252 0.1069 +49577TIP3 H158794 1.195 9.624 19.499 -0.2047 -0.5775 -0.2838 +49577TIP3 H258795 1.323 9.611 19.579 0.1739 -0.6717 -0.9060 +49578TIP3 OH258796 9.565 1.932 0.485 -0.2265 -0.1289 -0.0243 +49578TIP3 H158797 9.629 1.997 0.513 1.0581 -1.0169 -0.7734 +49578TIP3 H258798 9.481 1.964 0.519 0.8074 0.2668 2.3225 +49579TIP3 OH258799 7.611 6.764 22.268 0.1870 0.1154 0.1894 +49579TIP3 H158800 7.673 6.820 22.221 1.8739 -1.6499 0.2208 +49579TIP3 H258801 7.651 6.751 22.354 -2.3523 2.4348 1.8911 +49580TIP3 OH258802 5.420 3.363 1.223 -0.3392 -0.5963 -0.2337 +49580TIP3 H158803 5.501 3.317 1.200 1.3098 1.1920 1.5825 +49580TIP3 H258804 5.449 3.435 1.279 -3.2665 -0.1595 0.8683 +49581TIP3 OH258805 2.018 7.028 0.397 -0.0877 0.1909 0.1452 +49581TIP3 H158806 2.106 7.007 0.430 -0.4663 -0.6338 0.6405 +49581TIP3 H258807 1.961 6.962 0.436 -0.9724 0.8663 0.0216 +49582TIP3 OH258808 8.547 2.665 19.914 -0.3980 0.7602 0.1642 +49582TIP3 H158809 8.543 2.621 19.999 -1.5813 0.5458 0.0161 +49582TIP3 H258810 8.557 2.757 19.935 -3.3829 1.0562 0.6630 +49583TIP3 OH258811 6.985 1.516 21.262 0.5537 0.1134 0.2432 +49583TIP3 H158812 6.943 1.529 21.347 1.5598 0.4114 0.7029 +49583TIP3 H258813 6.916 1.478 21.207 -0.1454 0.0503 1.1466 +49584TIP3 OH258814 6.361 5.880 20.403 -0.3592 -0.8818 0.1458 +49584TIP3 H158815 6.424 5.836 20.346 1.3729 -0.3435 1.5639 +49584TIP3 H258816 6.402 5.964 20.424 -1.8771 -0.2021 0.5641 +49585TIP3 OH258817 6.898 2.050 20.022 0.8946 0.2216 -0.7141 +49585TIP3 H158818 6.933 2.081 19.939 -0.9056 0.5085 -1.4062 +49585TIP3 H258819 6.907 1.955 20.018 0.4257 0.2045 -1.4185 +49586TIP3 OH258820 11.312 2.956 0.945 -0.3224 0.6005 -0.2560 +49586TIP3 H158821 11.334 3.022 0.879 -2.7855 -1.0594 -2.9676 +49586TIP3 H258822 11.380 2.888 0.935 1.3619 1.9002 1.5311 +49587TIP3 OH258823 6.154 1.455 0.047 -0.0105 -0.0854 -0.0501 +49587TIP3 H158824 6.106 1.379 0.081 -2.7487 0.9199 -1.3541 +49587TIP3 H258825 6.183 1.427 -0.040 -0.5382 0.1577 -0.3085 +49588TIP3 OH258826 0.842 2.314 19.513 -0.2804 0.3112 -0.1253 +49588TIP3 H158827 0.750 2.305 19.535 -0.2071 -1.8069 -0.4322 +49588TIP3 H258828 0.888 2.260 19.578 0.4061 -1.3257 -1.8493 +49589TIP3 OH258829 8.398 10.471 19.209 0.5457 -0.4375 0.2760 +49589TIP3 H158830 8.387 10.400 19.146 -1.6564 0.4306 -0.4217 +49589TIP3 H258831 8.389 10.551 19.156 2.6350 0.4185 1.0816 +49590TIP3 OH258832 7.976 0.568 19.715 0.1727 0.1556 -0.1286 +49590TIP3 H158833 7.922 0.561 19.636 0.2733 0.7771 -0.2531 +49590TIP3 H258834 8.044 0.502 19.703 0.9437 1.1012 -1.1655 +49591TIP3 OH258835 10.736 11.381 21.249 -0.7663 -0.6042 0.1527 +49591TIP3 H158836 10.831 11.392 21.249 -0.6777 -1.1223 1.6992 +49591TIP3 H258837 10.712 11.375 21.157 0.5152 0.9994 -0.3282 +49592TIP3 OH258838 9.720 1.617 21.357 -0.5457 -0.2196 0.4683 +49592TIP3 H158839 9.624 1.618 21.349 -0.5258 -0.4804 0.1703 +49592TIP3 H258840 9.736 1.645 21.447 -0.9180 -0.4563 0.6153 +49593TIP3 OH258841 11.434 8.430 3.334 -0.4030 0.5417 0.0304 +49593TIP3 H158842 11.483 8.348 3.334 1.7109 1.7092 -1.6556 +49593TIP3 H258843 11.441 8.462 3.424 0.1115 -0.3525 0.3205 +49594TIP3 OH258844 4.996 9.969 21.787 -0.4174 -0.7127 -0.0749 +49594TIP3 H158845 5.048 10.043 21.758 2.2166 -2.2084 0.4634 +49594TIP3 H258846 4.933 10.006 21.849 0.7044 1.0779 0.0650 +49595TIP3 OH258847 8.061 2.740 19.565 -0.0377 -0.7734 0.0361 +49595TIP3 H158848 8.106 2.768 19.645 1.1190 1.5714 -1.3216 +49595TIP3 H258849 8.118 2.672 19.528 0.7183 -0.1299 -0.0085 +49596TIP3 OH258850 1.264 8.827 21.791 -0.5840 -0.4018 -0.1122 +49596TIP3 H158851 1.250 8.920 21.774 -2.1328 -0.6209 -0.1891 +49596TIP3 H258852 1.347 8.807 21.748 -0.4592 0.8290 -0.4980 +49597TIP3 OH258853 6.656 9.011 19.026 -0.2841 0.0158 0.2704 +49597TIP3 H158854 6.636 8.927 18.986 0.6249 0.2470 -0.7061 +49597TIP3 H258855 6.747 9.028 19.002 -0.3980 1.1975 0.6032 +49598TIP3 OH258856 10.393 6.453 1.204 0.0219 0.1082 1.1808 +49598TIP3 H158857 10.488 6.461 1.195 -0.1097 0.5606 -0.0297 +49598TIP3 H258858 10.379 6.418 1.292 1.3432 -0.6675 1.0962 +49599TIP3 OH258859 0.460 9.915 22.308 -0.0786 -0.2022 0.2877 +49599TIP3 H158860 0.502 10.001 22.298 1.8777 -1.3073 -2.3177 +49599TIP3 H258861 0.422 9.897 22.222 -0.3531 -1.9777 0.7396 +49600TIP3 OH258862 8.360 8.567 3.827 -0.4266 -0.0914 0.0951 +49600TIP3 H158863 8.400 8.554 3.912 -1.2821 -1.1579 0.3517 +49600TIP3 H258864 8.431 8.601 3.772 -0.0459 1.3467 1.4021 +49601TIP3 OH258865 5.595 4.172 22.406 0.0462 0.2181 -0.4260 +49601TIP3 H158866 5.535 4.180 22.479 2.3057 0.6059 1.5115 +49601TIP3 H258867 5.635 4.085 22.416 1.0667 0.6439 -0.6153 +49602TIP3 OH258868 6.726 0.165 2.379 -0.1595 -0.8539 -0.2093 +49602TIP3 H158869 6.795 0.231 2.371 -0.3861 -0.6164 -0.2232 +49602TIP3 H258870 6.764 0.087 2.339 -0.1317 -0.5435 -0.8102 +49603TIP3 OH258871 8.309 10.148 3.533 0.0088 -0.5324 1.0114 +49603TIP3 H158872 8.278 10.075 3.480 0.4719 0.3377 -0.5145 +49603TIP3 H258873 8.377 10.111 3.589 0.7439 -1.1610 -0.2509 +49604TIP3 OH258874 8.994 8.137 22.077 0.0359 0.1920 0.3619 +49604TIP3 H158875 8.910 8.155 22.034 0.5404 2.5722 0.2135 +49604TIP3 H258876 9.060 8.172 22.017 1.3054 -2.7323 -0.1128 +49605TIP3 OH258877 3.856 9.135 20.514 0.4554 0.0313 -0.2335 +49605TIP3 H158878 3.792 9.064 20.521 1.8042 -1.0584 1.7386 +49605TIP3 H258879 3.939 9.097 20.542 1.5765 1.9613 -0.7169 +49606TIP3 OH258880 5.969 6.770 2.688 0.3181 -0.4828 0.4392 +49606TIP3 H158881 5.885 6.759 2.731 0.3623 -2.6362 0.0838 +49606TIP3 H258882 5.984 6.864 2.688 -0.6743 -0.2456 3.1732 +49607TIP3 OH258883 10.123 8.811 2.538 -0.2140 -0.1298 -0.1555 +49607TIP3 H158884 10.188 8.843 2.602 -0.6796 -0.3327 0.4309 +49607TIP3 H258885 10.153 8.845 2.454 2.7188 -3.1386 -0.5442 +49608TIP3 OH258886 5.669 10.521 21.931 -0.3106 -0.2241 -0.4782 +49608TIP3 H158887 5.692 10.614 21.931 -1.4487 0.0769 -0.2908 +49608TIP3 H258888 5.653 10.501 21.839 3.7645 -1.2948 -1.1295 +49609TIP3 OH258889 9.662 9.241 20.981 0.2825 -0.5634 0.5644 +49609TIP3 H158890 9.717 9.185 21.035 1.4471 -0.8695 -0.8649 +49609TIP3 H258891 9.699 9.329 20.993 0.9486 -0.7282 -0.1876 +49610TIP3 OH258892 0.439 8.650 20.426 -0.2434 0.3400 0.9070 +49610TIP3 H158893 0.490 8.722 20.461 -0.0185 0.8209 -0.3462 +49610TIP3 H258894 0.504 8.582 20.406 0.4456 1.8902 -3.1049 +49611TIP3 OH258895 4.944 0.031 20.479 0.1992 0.1460 0.1850 +49611TIP3 H158896 4.947 0.111 20.426 -2.4943 0.1739 -0.0831 +49611TIP3 H258897 4.957 -0.040 20.416 -0.2137 0.2774 -0.0509 +49612TIP3 OH258898 9.593 3.233 2.384 -0.0810 0.1422 -0.2388 +49612TIP3 H158899 9.504 3.246 2.419 -0.6538 -2.5025 -0.5351 +49612TIP3 H258900 9.581 3.179 2.306 1.7039 0.9748 -1.1605 +49613TIP3 OH258901 8.042 5.099 21.131 0.2417 0.0816 0.3720 +49613TIP3 H158902 8.111 5.036 21.112 0.3331 0.4848 -0.6667 +49613TIP3 H258903 8.017 5.135 21.046 1.3966 2.7034 1.0259 +49614TIP3 OH258904 0.880 4.214 0.541 -0.3507 0.8441 0.1136 +49614TIP3 H158905 0.926 4.169 0.611 1.6502 0.5849 -1.2596 +49614TIP3 H258906 0.915 4.303 0.543 -0.1708 0.8008 -0.5925 +49615TIP3 OH258907 6.582 1.664 19.289 -0.2045 -0.0477 -0.2386 +49615TIP3 H158908 6.672 1.636 19.270 -0.3245 -0.8586 0.2969 +49615TIP3 H258909 6.563 1.731 19.224 0.3056 -0.8610 -1.2573 +49616TIP3 OH258910 9.606 9.642 1.361 0.4330 -0.0335 -0.6686 +49616TIP3 H158911 9.675 9.669 1.422 0.0088 -0.8712 0.2087 +49616TIP3 H258912 9.587 9.721 1.311 -0.7717 1.3894 1.8156 +49617TIP3 OH258913 0.484 2.651 0.322 -0.0388 0.2931 -0.1473 +49617TIP3 H158914 0.407 2.697 0.290 -0.7678 -1.0867 -0.4281 +49617TIP3 H258915 0.558 2.707 0.297 -0.9604 2.0889 0.9169 +49618TIP3 OH258916 9.946 7.647 2.887 -0.3377 -0.6129 -0.2978 +49618TIP3 H158917 9.942 7.651 2.982 -0.0520 2.1269 -0.3328 +49618TIP3 H258918 9.873 7.590 2.862 0.3568 -2.4654 1.5395 +49619TIP3 OH258919 8.911 9.376 0.937 0.3355 0.1486 0.1131 +49619TIP3 H158920 8.960 9.437 0.881 -3.4300 1.5322 -1.9951 +49619TIP3 H258921 8.820 9.401 0.925 -1.2165 -4.1508 1.4196 +49620TIP3 OH258922 8.777 7.056 21.048 0.5526 -0.1869 -0.5598 +49620TIP3 H158923 8.743 7.135 21.006 -0.9336 -0.8604 -0.7062 +49620TIP3 H258924 8.844 7.087 21.108 -0.0706 1.2019 -0.5475 +49621TIP3 OH258925 0.616 5.174 3.531 -0.0978 -0.0024 0.9326 +49621TIP3 H158926 0.564 5.198 3.608 -0.7547 -1.2840 0.9197 +49621TIP3 H258927 0.706 5.195 3.554 -0.6305 3.3936 0.5384 +49622TIP3 OH258928 7.478 3.648 1.001 0.6243 0.1247 0.0433 +49622TIP3 H158929 7.529 3.568 1.008 0.8808 0.3166 0.3927 +49622TIP3 H258930 7.454 3.669 1.092 -0.8212 -0.4431 -0.1707 +49623TIP3 OH258931 9.011 4.355 21.621 -0.0352 0.2352 -0.0362 +49623TIP3 H158932 9.104 4.340 21.638 0.7379 -0.9224 -4.2784 +49623TIP3 H258933 8.970 4.350 21.708 3.3264 -3.1639 1.6265 +49624TIP3 OH258934 4.951 4.882 0.912 0.3114 -0.2998 -0.0923 +49624TIP3 H158935 4.910 4.963 0.943 1.7213 0.1756 0.5870 +49624TIP3 H258936 4.927 4.878 0.819 0.0860 0.8207 -0.1037 +49625TIP3 OH258937 6.264 1.014 22.202 0.4194 -0.1085 0.1190 +49625TIP3 H158938 6.174 0.982 22.205 -0.0079 1.0494 0.3713 +49625TIP3 H258939 6.314 0.942 22.164 -0.5103 -0.9889 0.5115 +49626TIP3 OH258940 4.459 7.361 19.843 0.3271 0.0465 -0.0144 +49626TIP3 H158941 4.479 7.449 19.874 0.1063 0.3122 -0.6230 +49626TIP3 H258942 4.540 7.312 19.857 0.4752 0.3647 0.2554 +49627TIP3 OH258943 5.480 4.357 20.259 -0.0233 0.3976 0.3003 +49627TIP3 H158944 5.486 4.450 20.284 -0.7580 0.7952 -0.9445 +49627TIP3 H258945 5.390 4.345 20.232 0.7349 0.0757 -2.3425 +49628TIP3 OH258946 7.808 5.768 19.673 -0.5804 -0.3179 0.2849 +49628TIP3 H158947 7.900 5.744 19.682 -0.4946 -0.3748 -0.6640 +49628TIP3 H258948 7.759 5.686 19.682 -0.5560 -0.2642 0.9516 +49629TIP3 OH258949 11.079 7.124 19.721 0.2725 0.3559 0.1549 +49629TIP3 H158950 11.139 7.178 19.671 0.5531 -1.6886 -1.8620 +49629TIP3 H258951 11.010 7.100 19.660 -2.0842 1.6660 2.0919 +49630TIP3 OH258952 1.418 11.244 18.508 -0.1030 0.2570 -0.1238 +49630TIP3 H158953 1.347 11.209 18.453 -1.0687 -1.3541 2.0025 +49630TIP3 H258954 1.498 11.217 18.463 -0.8305 -0.4015 -1.0888 +49631TIP3 OH258955 8.022 2.708 0.802 -0.1102 0.1294 -0.3688 +49631TIP3 H158956 7.991 2.630 0.755 -1.6404 -0.7194 1.8791 +49631TIP3 H258957 8.117 2.701 0.799 -0.2025 -1.2135 -1.1994 +49632TIP3 OH258958 8.884 4.366 0.815 0.3061 0.0590 -0.1499 +49632TIP3 H158959 8.882 4.342 0.907 -1.9115 0.9052 0.0625 +49632TIP3 H258960 8.860 4.458 0.813 0.8937 0.2080 -1.5419 +49633TIP3 OH258961 8.984 6.213 1.231 0.3788 0.3938 0.0671 +49633TIP3 H158962 9.071 6.251 1.229 0.0294 1.2494 0.6712 +49633TIP3 H258963 8.971 6.177 1.142 1.6065 -0.4005 0.1884 +49634TIP3 OH258964 11.483 1.007 21.840 0.1438 0.1012 -0.8808 +49634TIP3 H158965 11.486 0.944 21.767 -1.3969 -0.8060 -0.2039 +49634TIP3 H258966 11.527 0.963 21.912 0.7284 0.5688 -0.9490 +49635TIP3 OH258967 2.301 0.119 1.733 -1.0251 -0.3981 0.5071 +49635TIP3 H158968 2.317 0.079 1.648 -0.8813 0.4487 0.1246 +49635TIP3 H258969 2.388 0.131 1.771 -0.9945 0.5101 0.1644 +49636TIP3 OH258970 7.374 6.112 0.241 -0.2719 0.2788 -0.4599 +49636TIP3 H158971 7.309 6.143 0.304 -0.3424 0.8924 -0.8194 +49636TIP3 H258972 7.445 6.176 0.246 0.9019 -1.0702 0.8355 +49637TIP3 OH258973 5.527 2.872 21.788 -0.0689 0.2671 -0.1886 +49637TIP3 H158974 5.595 2.866 21.854 0.1992 -1.3828 -0.5608 +49637TIP3 H258975 5.447 2.843 21.832 0.3003 -1.8281 -0.7792 +49638TIP3 OH258976 4.149 10.968 1.891 0.1331 -0.4661 -0.0180 +49638TIP3 H158977 4.176 11.030 1.823 1.2538 -0.1819 0.6606 +49638TIP3 H258978 4.144 11.021 1.970 -1.1152 -0.8035 0.1442 +49639TIP3 OH258979 10.187 3.409 1.304 0.0753 0.2096 -0.4930 +49639TIP3 H158980 10.216 3.319 1.290 3.9971 1.4991 -2.1946 +49639TIP3 H258981 10.235 3.438 1.382 -0.0665 1.2059 -0.7556 +49640TIP3 OH258982 4.053 2.037 21.641 -0.6417 1.0112 0.2402 +49640TIP3 H158983 3.970 2.036 21.593 -1.2517 -1.7589 1.1666 +49640TIP3 H258984 4.032 2.077 21.725 -1.2583 -0.2736 0.7245 +49641TIP3 OH258985 4.875 8.317 1.533 -0.0851 0.6026 -0.0392 +49641TIP3 H158986 4.814 8.260 1.580 0.3430 -0.2636 -0.5170 +49641TIP3 H258987 4.960 8.301 1.575 0.3124 -0.2158 -1.1094 +49642TIP3 OH258988 11.547 10.682 22.135 0.0509 0.1417 0.4939 +49642TIP3 H158989 11.507 10.604 22.096 -0.4758 1.1910 -1.1790 +49642TIP3 H258990 11.638 10.679 22.106 -0.3741 0.9997 -1.0947 +49643TIP3 OH258991 1.105 11.522 1.842 0.3421 0.3273 0.0687 +49643TIP3 H158992 1.025 11.492 1.798 -0.2199 2.0756 -0.1802 +49643TIP3 H258993 1.174 11.467 1.805 -0.6131 -0.6360 -0.3538 +49644TIP3 OH258994 7.464 0.652 19.695 0.3579 0.0051 -0.0759 +49644TIP3 H158995 7.509 0.567 19.701 -0.3579 -0.3530 0.4148 +49644TIP3 H258996 7.434 0.657 19.604 -0.1176 -0.5505 0.0428 +49645TIP3 OH258997 4.626 9.494 19.777 0.4033 0.1104 0.1046 +49645TIP3 H158998 4.572 9.462 19.850 0.5792 -0.5056 -0.0272 +49645TIP3 H258999 4.712 9.508 19.816 0.3471 0.3433 0.1434 +49646TIP3 OH259000 1.544 10.270 2.937 -0.1359 0.3955 0.7484 +49646TIP3 H159001 1.623 10.255 2.989 -0.4517 -0.6536 0.9588 +49646TIP3 H259002 1.557 10.219 2.857 -0.3404 0.7116 0.5091 +49647TIP3 OH259003 5.497 8.698 20.763 -0.3300 -0.2503 -0.4251 +49647TIP3 H159004 5.449 8.617 20.774 -1.0495 0.0496 -1.2820 +49647TIP3 H259005 5.469 8.753 20.837 -0.2518 -0.5758 -0.1535 +49648TIP3 OH259006 10.594 3.424 21.217 0.4602 -0.1252 0.0919 +49648TIP3 H159007 10.593 3.383 21.130 -0.2903 0.4504 -0.1875 +49648TIP3 H259008 10.583 3.352 21.278 0.8149 -0.5177 -0.3029 +49649TIP3 OH259009 11.142 1.250 19.843 -0.4199 -0.1157 0.1240 +49649TIP3 H159010 11.134 1.340 19.811 -0.5794 -0.1074 0.1835 +49649TIP3 H259011 11.051 1.222 19.857 -0.3355 0.2753 1.6418 +49650TIP3 OH259012 8.295 9.238 19.733 0.3825 0.1420 0.2120 +49650TIP3 H159013 8.249 9.269 19.810 -0.7038 2.2210 -1.1959 +49650TIP3 H259014 8.252 9.155 19.711 1.0310 -0.7406 2.0432 +49651TIP3 OH259015 3.939 5.862 20.801 -0.0173 0.4728 -0.0110 +49651TIP3 H159016 3.888 5.940 20.825 -0.2650 0.4516 -0.4533 +49651TIP3 H259017 3.879 5.789 20.815 -0.9388 0.6022 -2.6786 +49652TIP3 OH259018 8.110 2.274 0.102 0.2218 0.0120 -0.1246 +49652TIP3 H159019 8.141 2.203 0.045 -1.7499 -0.0415 -1.1864 +49652TIP3 H259020 8.048 2.232 0.162 -0.1296 0.6531 -0.0295 +49653TIP3 OH259021 5.250 9.400 20.493 -0.3941 -0.2476 -0.3699 +49653TIP3 H159022 5.155 9.393 20.502 -0.4985 -0.3576 -1.4398 +49653TIP3 H259023 5.268 9.373 20.403 0.6955 -0.6139 -0.0622 +49654TIP3 OH259024 1.897 1.775 0.594 0.1034 -0.0949 -0.0415 +49654TIP3 H159025 1.888 1.869 0.580 0.1253 0.4535 3.0351 +49654TIP3 H259026 1.980 1.766 0.641 -0.6410 -1.4527 1.0678 +49655TIP3 OH259027 1.447 0.574 19.038 0.4405 0.4751 0.2888 +49655TIP3 H159028 1.477 0.652 19.085 -0.3647 0.2216 1.2520 +49655TIP3 H259029 1.501 0.572 18.959 2.0578 0.7437 1.3416 +49656TIP3 OH259030 9.188 2.878 0.117 0.4365 0.1424 0.1770 +49656TIP3 H159031 9.126 2.811 0.146 -1.5475 0.9349 -1.9652 +49656TIP3 H259032 9.260 2.827 0.078 -0.5684 -0.8060 -0.5279 +49657TIP3 OH259033 8.104 5.251 20.202 0.0786 -0.5477 0.2217 +49657TIP3 H159034 8.183 5.233 20.252 0.6607 -0.6058 -0.7027 +49657TIP3 H259035 8.120 5.213 20.116 -0.3974 0.6331 -0.4161 +49658TIP3 OH259036 7.083 10.658 21.162 -0.1915 0.1424 0.0261 +49658TIP3 H159037 7.049 10.633 21.076 1.5534 0.6227 -0.8499 +49658TIP3 H259038 7.058 10.585 21.220 0.8020 -1.4449 -1.4474 +49659TIP3 OH259039 4.328 0.672 2.533 0.3531 0.1597 -0.2852 +49659TIP3 H159040 4.245 0.717 2.551 -0.1952 -0.6506 -0.7267 +49659TIP3 H259041 4.302 0.590 2.491 1.3493 -0.4647 0.2901 +49660TIP3 OH259042 5.703 5.736 1.091 0.6431 0.3836 0.1846 +49660TIP3 H159043 5.737 5.790 1.163 -1.2920 0.5230 1.0808 +49660TIP3 H259044 5.649 5.797 1.040 0.7111 -0.0862 -0.4547 +49661TIP3 OH259045 6.382 6.567 0.072 -0.0784 0.0782 -0.0150 +49661TIP3 H159046 6.428 6.642 0.033 1.9238 -0.6930 0.7253 +49661TIP3 H259047 6.421 6.557 0.158 0.2332 -2.2561 -0.3657 +49662TIP3 OH259048 6.563 7.655 0.183 0.1776 -0.4002 -0.1754 +49662TIP3 H159049 6.552 7.722 0.115 -0.3404 -0.0166 0.2787 +49662TIP3 H259050 6.603 7.700 0.256 1.1850 -0.9254 -0.3883 +49663TIP3 OH259051 9.242 7.836 21.741 0.3490 0.2973 -0.2756 +49663TIP3 H159052 9.176 7.824 21.809 1.4771 -0.3094 0.7489 +49663TIP3 H259053 9.304 7.763 21.754 0.4183 -0.0411 -2.1681 +49664TIP3 OH259054 9.306 4.419 2.483 -0.5365 -0.5671 -0.3400 +49664TIP3 H159055 9.242 4.396 2.416 -0.6765 0.5864 -0.6131 +49664TIP3 H259056 9.389 4.424 2.436 -0.7147 0.7282 -0.5278 +49665TIP3 OH259057 10.918 0.362 3.533 0.1235 0.2765 0.3944 +49665TIP3 H159058 10.878 0.423 3.595 1.4292 0.1748 1.3872 +49665TIP3 H259059 10.975 0.307 3.587 0.9194 -0.1450 -0.8296 +49666TIP3 OH259060 2.311 10.184 19.367 0.4835 -0.0099 -0.1026 +49666TIP3 H159061 2.342 10.125 19.298 0.0804 2.8653 -2.9402 +49666TIP3 H259062 2.391 10.214 19.411 1.2833 1.7463 -2.5573 +49667TIP3 OH259063 9.298 3.379 1.832 -0.0500 -0.3096 0.3993 +49667TIP3 H159064 9.252 3.295 1.823 0.5548 -0.6007 -0.0135 +49667TIP3 H259065 9.367 3.376 1.766 -1.1710 1.3044 -0.9070 +49668TIP3 OH259066 10.524 11.534 19.071 -0.1303 -0.1416 -0.3130 +49668TIP3 H159067 10.451 11.478 19.045 -0.9020 -0.0189 1.4767 +49668TIP3 H259068 10.593 11.473 19.095 -1.4291 -0.4979 2.9740 +49669TIP3 OH259069 2.178 3.689 20.714 -0.4701 0.0558 0.3115 +49669TIP3 H159070 2.197 3.713 20.805 -2.6262 0.0019 0.8369 +49669TIP3 H259071 2.141 3.768 20.675 -0.4901 -0.2136 -0.2240 +49670TIP3 OH259072 0.400 0.659 1.522 -0.3547 -0.4977 -0.3897 +49670TIP3 H159073 0.307 0.665 1.498 -0.1128 -0.3440 -1.3560 +49670TIP3 H259074 0.445 0.646 1.438 0.4400 -1.2071 0.1367 +49671TIP3 OH259075 6.354 4.301 2.823 -0.1593 -0.0008 0.1385 +49671TIP3 H159076 6.299 4.334 2.895 -1.5162 -0.5892 -0.5895 +49671TIP3 H259077 6.394 4.380 2.786 -0.7136 0.4769 0.5305 +49672TIP3 OH259078 11.507 6.632 18.717 0.1541 0.1958 -0.5137 +49672TIP3 H159079 11.512 6.564 18.784 -0.5273 0.8185 0.1702 +49672TIP3 H259080 11.414 6.641 18.698 0.2814 0.5740 -0.9891 +49673TIP3 OH259081 9.108 11.470 19.989 -0.1086 0.2254 0.6220 +49673TIP3 H159082 9.030 11.498 19.942 -0.0989 -1.2176 -0.3223 +49673TIP3 H259083 9.180 11.517 19.947 -0.0500 -1.3234 -1.1584 +49674TIP3 OH259084 7.419 0.228 1.207 -0.2360 0.5551 0.0473 +49674TIP3 H159085 7.451 0.146 1.243 -0.0321 1.0239 0.9662 +49674TIP3 H259086 7.391 0.207 1.118 1.0240 -0.2225 -0.1726 +49675TIP3 OH259087 5.517 2.911 0.685 0.7073 0.1640 -0.6589 +49675TIP3 H159088 5.587 2.900 0.750 1.5148 0.7039 -1.4096 +49675TIP3 H259089 5.523 2.833 0.630 -0.8307 -0.9503 0.6447 +49676TIP3 OH259090 3.937 0.654 -0.004 0.3686 0.2358 0.2948 +49676TIP3 H159091 3.887 0.656 0.078 0.2251 2.9024 0.2217 +49676TIP3 H259092 3.871 0.657 -0.073 0.5249 2.0250 0.1774 +49677TIP3 OH259093 11.428 4.634 19.359 -0.4910 0.1220 0.1507 +49677TIP3 H159094 11.349 4.663 19.405 -1.2664 -2.1955 0.4414 +49677TIP3 H259095 11.399 4.562 19.304 1.4373 -0.9506 0.4176 +49678TIP3 OH259096 9.455 5.468 19.476 -0.0972 -0.1950 0.4445 +49678TIP3 H159097 9.485 5.377 19.477 -2.6034 -1.1144 0.1824 +49678TIP3 H259098 9.464 5.497 19.567 0.6266 -0.7247 0.5509 +49679TIP3 OH259099 9.652 5.988 2.054 -0.5069 -0.0888 -0.0254 +49679TIP3 H159100 9.641 5.907 2.004 -0.1353 0.5502 -1.1754 +49679TIP3 H259101 9.595 5.977 2.131 0.7195 -2.0611 0.6527 +49680TIP3 OH259102 8.554 7.719 19.541 0.1996 -0.3245 0.1485 +49680TIP3 H159103 8.623 7.655 19.558 -0.7338 -1.6105 -0.7117 +49680TIP3 H259104 8.593 7.803 19.564 0.8836 -1.3318 3.0727 +49681TIP3 OH259105 0.428 10.322 8.961 -0.1162 -0.0060 0.1493 +49681TIP3 H159106 0.488 10.382 9.005 0.5657 -0.6003 0.0578 +49681TIP3 H259107 0.486 10.256 8.921 -0.8701 -1.0128 0.6829 +49682TIP3 OH259108 2.841 9.581 21.240 -0.2826 0.2329 0.5719 +49682TIP3 H159109 2.936 9.585 21.226 -0.3764 -1.7403 -1.0568 +49682TIP3 H259110 2.807 9.662 21.203 0.6431 0.3137 -0.1283 +49683TIP3 OH259111 1.824 1.539 20.600 0.2223 0.0633 -0.8768 +49683TIP3 H159112 1.767 1.590 20.543 0.3507 0.6919 -0.4504 +49683TIP3 H259113 1.865 1.603 20.658 0.7228 -0.4717 -0.6199 +49684TIP3 OH259114 7.213 0.327 2.495 -0.2685 0.7755 0.5791 +49684TIP3 H159115 7.187 0.283 2.414 -0.6809 3.3343 -0.8078 +49684TIP3 H259116 7.276 0.268 2.536 1.1267 -0.0082 -2.3897 +49685TIP3 OH259117 2.519 9.015 22.416 0.4634 -0.1210 -0.2685 +49685TIP3 H159118 2.585 9.041 22.481 0.6334 -0.4480 -0.3067 +49685TIP3 H259119 2.454 9.085 22.419 1.5724 1.0142 -1.3258 +49686TIP3 OH259120 4.699 2.623 20.204 0.0548 0.3016 -0.3387 +49686TIP3 H159121 4.737 2.645 20.288 -2.4500 -0.6975 1.1705 +49686TIP3 H259122 4.643 2.698 20.182 -0.3965 -0.0358 -0.3703 +49687TIP3 OH259123 11.484 9.208 10.582 -0.2969 0.2725 -0.2250 +49687TIP3 H159124 11.548 9.249 10.524 0.9166 -0.2287 0.7335 +49687TIP3 H259125 11.490 9.115 10.563 -0.6136 0.2007 0.0130 +49688TIP3 OH259126 3.335 5.253 20.545 -0.2391 -0.9949 -0.5489 +49688TIP3 H159127 3.366 5.326 20.598 -1.2087 -0.6162 -0.4795 +49688TIP3 H259128 3.302 5.294 20.465 1.3037 -1.5628 -1.5194 +49689TIP3 OH259129 1.098 5.385 19.640 0.0395 -0.0622 -0.4679 +49689TIP3 H159130 1.117 5.443 19.567 1.2922 0.3143 0.1278 +49689TIP3 H259131 1.015 5.417 19.675 -0.0365 0.4121 -1.0650 +49690TIP3 OH259132 6.001 2.679 0.117 -0.1461 -0.1254 -0.5201 +49690TIP3 H159133 5.990 2.710 0.027 -0.1094 -0.3276 -0.5968 +49690TIP3 H259134 6.087 2.712 0.143 -0.5759 0.7599 -0.2099 +49691TIP3 OH259135 4.030 4.301 1.844 -0.5744 0.0884 0.2071 +49691TIP3 H159136 3.952 4.344 1.881 -1.5658 -1.7321 0.3627 +49691TIP3 H259137 4.020 4.209 1.870 2.0390 -0.0757 0.8919 +49692TIP3 OH259138 3.226 11.322 1.703 0.0906 -0.3469 -0.5211 +49692TIP3 H159139 3.294 11.300 1.767 0.1586 -0.0279 -0.4824 +49692TIP3 H259140 3.270 11.381 1.642 -0.5754 1.0937 0.3654 +49693TIP3 OH259141 2.976 10.368 2.955 0.4658 -0.4052 0.3501 +49693TIP3 H159142 3.005 10.290 3.003 3.0700 0.8145 0.9395 +49693TIP3 H259143 3.006 10.353 2.866 0.3964 -0.3321 0.3148 +49694TIP3 OH259144 1.789 0.688 19.671 0.0510 -0.3228 0.0663 +49694TIP3 H159145 1.715 0.747 19.687 -0.2701 -1.0413 1.2846 +49694TIP3 H259146 1.801 0.692 19.576 -1.8129 -0.4776 -0.2330 +49695TIP3 OH259147 4.094 0.223 18.728 -0.0928 0.5695 -0.7900 +49695TIP3 H159148 4.179 0.256 18.756 -0.9425 1.8272 0.4689 +49695TIP3 H259149 4.114 0.151 18.668 1.8319 0.2748 0.1467 +49696TIP3 OH259150 1.065 7.754 19.929 0.2002 0.2809 0.6636 +49696TIP3 H159151 1.054 7.685 19.994 -0.9811 -0.9913 -0.8105 +49696TIP3 H259152 1.160 7.768 19.925 0.6945 -2.6537 -0.3319 +49697TIP3 OH259153 9.680 5.267 11.968 0.1590 0.0838 0.0092 +49697TIP3 H159154 9.716 5.188 12.008 -0.3608 -0.2641 -0.2076 +49697TIP3 H259155 9.652 5.240 11.881 -1.1191 0.2245 0.3652 +49698TIP3 OH259156 4.716 1.315 20.354 0.4955 -0.2238 0.1150 +49698TIP3 H159157 4.808 1.341 20.352 0.5171 -0.1535 1.3604 +49698TIP3 H259158 4.698 1.284 20.265 1.4124 0.7780 -0.4436 +49699TIP3 OH259159 8.263 10.892 2.325 -0.2220 0.3594 -0.1809 +49699TIP3 H159160 8.245 10.806 2.362 -0.9332 0.1425 -0.9866 +49699TIP3 H259161 8.232 10.954 2.391 0.3577 0.0024 0.4343 +49700TIP3 OH259162 1.077 1.845 2.414 0.3349 -0.4687 -0.5062 +49700TIP3 H159163 1.035 1.855 2.328 -0.3552 0.1910 -0.0974 +49700TIP3 H259164 1.110 1.932 2.435 0.5397 -0.6386 -0.1193 +49701TIP3 OH259165 5.542 10.708 3.964 -0.0916 -0.2902 -0.5218 +49701TIP3 H159166 5.624 10.750 3.991 0.0755 0.3758 -1.9491 +49701TIP3 H259167 5.535 10.631 4.020 -0.0719 1.2654 1.7702 +49702TIP3 OH259168 9.065 6.095 2.773 -0.3102 -0.2156 -0.3755 +49702TIP3 H159169 9.074 6.184 2.737 -0.6133 0.6133 1.4873 +49702TIP3 H259170 9.073 6.038 2.696 -0.0653 1.4025 -1.6260 +49703TIP3 OH259171 1.196 1.617 21.076 0.7201 0.4099 -0.0903 +49703TIP3 H159172 1.106 1.585 21.082 1.3512 -1.3040 1.0508 +49703TIP3 H259173 1.193 1.705 21.113 -0.4853 0.3541 -0.0307 +49704TIP3 OH259174 6.679 8.423 20.403 -0.1198 -0.2700 0.1966 +49704TIP3 H159175 6.714 8.388 20.321 0.9837 -0.3352 0.6693 +49704TIP3 H259176 6.756 8.428 20.460 -0.4739 1.7813 0.5452 +49705TIP3 OH259177 7.214 1.202 20.139 0.0322 -0.2267 -0.4572 +49705TIP3 H159178 7.136 1.254 20.158 -0.4110 -0.9230 -0.3206 +49705TIP3 H259179 7.211 1.188 20.044 0.7564 0.9231 -0.6668 +49706TIP3 OH259180 2.322 5.415 20.060 0.0918 0.0701 0.2048 +49706TIP3 H159181 2.397 5.441 20.113 0.0574 0.2160 0.1818 +49706TIP3 H259182 2.358 5.353 19.996 0.5239 1.3894 -0.8700 +49707TIP3 OH259183 9.203 9.896 19.678 -0.4530 0.0384 -0.1117 +49707TIP3 H159184 9.207 9.815 19.626 0.2662 1.0549 -1.7072 +49707TIP3 H259185 9.130 9.881 19.739 -1.1089 -1.3468 -1.1674 +49708TIP3 OH259186 5.986 1.947 19.075 -0.8788 -0.0904 0.6281 +49708TIP3 H159187 5.937 2.021 19.039 -0.6753 -0.6391 -0.8720 +49708TIP3 H259188 5.994 1.886 19.001 -0.4488 -1.3030 1.6392 +49709TIP3 OH259189 2.986 7.334 20.605 0.3370 0.3447 -0.0801 +49709TIP3 H159190 2.956 7.246 20.630 -0.7780 0.8805 0.5548 +49709TIP3 H259191 3.077 7.322 20.578 -0.2133 -1.2683 -1.4450 +49710TIP3 OH259192 3.051 7.092 1.132 -0.4249 -0.4828 0.3170 +49710TIP3 H159193 3.005 7.154 1.188 -1.2142 -0.6381 -0.1464 +49710TIP3 H259194 3.143 7.100 1.159 -0.6302 0.2519 0.8529 +49711TIP3 OH259195 6.735 5.754 1.687 0.1357 -0.2102 -0.3462 +49711TIP3 H159196 6.710 5.666 1.715 -2.0423 0.6806 0.7541 +49711TIP3 H259197 6.736 5.805 1.768 -1.3775 1.3710 -1.2600 +49712TIP3 OH259198 10.278 0.015 19.588 0.4006 0.0721 -0.1137 +49712TIP3 H159199 10.267 -0.070 19.545 1.0753 -0.1043 0.0418 +49712TIP3 H259200 10.323 0.069 19.523 1.4952 -0.2189 0.3738 +49713TIP3 OH259201 6.527 4.265 0.724 0.2703 -0.0939 -0.0852 +49713TIP3 H159202 6.561 4.270 0.634 -0.1191 1.0997 -0.1793 +49713TIP3 H259203 6.526 4.355 0.754 -0.9431 -0.3300 0.6253 +49714TIP3 OH259204 5.735 11.157 20.352 -0.1729 0.9270 -0.4014 +49714TIP3 H159205 5.823 11.160 20.314 0.2423 1.6870 0.5432 +49714TIP3 H259206 5.724 11.244 20.391 -1.0875 0.6230 0.0432 +49715TIP3 OH259207 6.082 10.258 21.022 0.2139 0.6793 -0.5174 +49715TIP3 H159208 5.999 10.222 20.992 0.4003 1.4693 -2.1006 +49715TIP3 H259209 6.086 10.345 20.982 0.7266 1.6272 1.4897 +49716TIP3 OH259210 5.618 10.577 2.158 -0.4031 -0.2445 -0.1399 +49716TIP3 H159211 5.533 10.534 2.169 -1.0275 0.9779 0.0380 +49716TIP3 H259212 5.640 10.608 2.246 0.6359 -1.2573 -0.0238 +49717TIP3 OH259213 8.989 2.291 1.182 -0.4584 -0.8328 0.1582 +49717TIP3 H159214 8.966 2.378 1.149 2.1808 -0.4087 -0.8060 +49717TIP3 H259215 8.934 2.280 1.260 -1.1625 1.5396 0.0785 +49718TIP3 OH259216 8.848 8.364 0.661 0.2667 0.0224 -0.0683 +49718TIP3 H159217 8.894 8.440 0.698 0.6576 -1.5332 2.9324 +49718TIP3 H259218 8.755 8.390 0.662 0.3055 0.2317 1.7029 +49719TIP3 OH259219 10.325 11.381 19.000 0.7928 -0.6768 -0.4443 +49719TIP3 H159220 10.253 11.324 19.027 -0.1711 0.9434 0.5765 +49719TIP3 H259221 10.327 11.372 18.904 -0.1621 -1.4585 -0.4107 +49720TIP3 OH259222 1.714 8.026 0.789 0.1796 -0.3663 0.1274 +49720TIP3 H159223 1.631 8.005 0.830 -0.1077 -1.7865 -1.0883 +49720TIP3 H259224 1.691 8.061 0.703 0.8021 1.1890 0.5649 +49721TIP3 OH259225 5.774 0.693 19.106 0.0297 -0.2949 0.8198 +49721TIP3 H159226 5.680 0.690 19.091 0.2872 -0.4070 -0.9884 +49721TIP3 H259227 5.807 0.758 19.044 1.4659 -2.4151 -0.8166 +49722TIP3 OH259228 3.439 10.137 22.166 0.1271 -0.3222 -0.0704 +49722TIP3 H159229 3.428 10.042 22.170 -0.8435 -0.1921 0.9566 +49722TIP3 H259230 3.364 10.167 22.114 -0.1538 -0.0422 0.4873 +49723TIP3 OH259231 7.927 9.485 19.719 0.3431 -0.4044 -0.0205 +49723TIP3 H159232 7.964 9.555 19.773 -1.6789 0.8266 -0.1275 +49723TIP3 H259233 7.961 9.404 19.758 0.3669 0.5206 1.9877 +49724TIP3 OH259234 3.142 9.174 1.712 0.0776 -0.5942 0.0439 +49724TIP3 H159235 3.184 9.122 1.642 -0.0414 -0.1311 -0.3758 +49724TIP3 H259236 3.061 9.206 1.673 1.0088 1.4311 -0.3430 +49725TIP3 OH259237 7.525 1.264 0.210 -0.0327 0.3316 0.1546 +49725TIP3 H159238 7.457 1.319 0.171 0.4406 0.3377 -0.6756 +49725TIP3 H259239 7.513 1.178 0.169 -0.6745 -0.1684 1.3345 +49726TIP3 OH259240 9.608 1.709 19.336 -0.1736 -0.6426 -0.3895 +49726TIP3 H159241 9.646 1.779 19.282 -1.7442 0.1478 -0.5281 +49726TIP3 H259242 9.542 1.753 19.390 1.6888 -1.3066 2.6387 +49727TIP3 OH259243 0.578 1.789 2.084 -0.6180 -0.7107 0.2316 +49727TIP3 H159244 0.568 1.697 2.108 -0.7409 -1.1063 -1.2497 +49727TIP3 H259245 0.490 1.826 2.097 -0.6129 -0.8360 0.6479 +49728TIP3 OH259246 3.637 4.893 21.391 -0.0118 0.5937 0.3751 +49728TIP3 H159247 3.705 4.868 21.453 -0.2717 0.3784 0.5709 +49728TIP3 H259248 3.642 4.989 21.389 0.0713 0.5965 0.6417 +49729TIP3 OH259249 7.807 10.884 20.424 0.8109 -0.9447 -0.4917 +49729TIP3 H159250 7.788 10.865 20.332 -1.7029 3.0020 -1.0232 +49729TIP3 H259251 7.864 10.961 20.421 0.0108 -0.2385 1.2259 +49730TIP3 OH259252 0.288 10.523 21.629 -0.4114 0.3501 -0.2859 +49730TIP3 H159253 0.324 10.435 21.621 0.1427 0.5418 0.0556 +49730TIP3 H259254 0.253 10.542 21.541 0.9053 0.3997 -0.8252 +49731TIP3 OH259255 1.445 8.138 18.731 0.2470 -0.6621 0.2687 +49731TIP3 H159256 1.384 8.150 18.658 -0.0412 -1.4774 0.3599 +49731TIP3 H259257 1.390 8.141 18.809 0.7069 1.4135 0.5738 +49732TIP3 OH259258 6.138 4.081 19.382 -0.0049 -0.1242 0.2159 +49732TIP3 H159259 6.218 4.046 19.422 -0.4024 -0.5404 0.6519 +49732TIP3 H259260 6.068 4.024 19.415 -0.1748 -1.5292 -2.2955 +49733TIP3 OH259261 5.532 1.928 2.709 -0.6698 0.1988 -0.6703 +49733TIP3 H159262 5.547 1.833 2.700 -1.8165 -0.1149 0.4629 +49733TIP3 H259263 5.478 1.951 2.634 -0.2823 -0.0092 -1.0197 +49734TIP3 OH259264 6.007 11.508 2.217 0.0435 0.6114 0.3622 +49734TIP3 H159265 6.022 11.603 2.221 -0.1317 0.6278 0.7404 +49734TIP3 H259266 6.086 11.473 2.176 -0.7425 1.1214 -1.7092 +49735TIP3 OH259267 6.069 -0.006 19.271 -0.3521 -0.6271 -0.2465 +49735TIP3 H159268 6.151 -0.010 19.223 -0.2846 -1.2951 -0.0850 +49735TIP3 H259269 6.051 0.088 19.281 -0.1826 -0.4827 -1.2391 +49736TIP3 OH259270 3.952 3.280 1.268 0.1737 0.3131 0.1415 +49736TIP3 H159271 3.920 3.358 1.314 0.3603 0.4688 0.0086 +49736TIP3 H259272 4.047 3.291 1.265 0.0813 1.0273 -1.5597 +49737TIP3 OH259273 0.598 1.765 2.927 0.1468 0.0078 0.0677 +49737TIP3 H159274 0.628 1.808 2.847 -1.4612 -1.5436 -1.4644 +49737TIP3 H259275 0.617 1.828 2.997 1.7027 1.3756 -1.4855 +49738TIP3 OH259276 0.535 8.250 22.050 -0.1102 -0.3043 -0.6305 +49738TIP3 H159277 0.456 8.257 22.104 0.3416 1.7456 -0.1577 +49738TIP3 H259278 0.597 8.202 22.105 -0.4862 -0.4612 -0.3346 +49739TIP3 OH259279 7.213 7.532 21.512 0.1451 -0.0823 -0.5505 +49739TIP3 H159280 7.230 7.505 21.602 -0.7169 -1.3214 -0.7384 +49739TIP3 H259281 7.247 7.621 21.507 -1.9151 0.9238 1.6622 +49740TIP3 OH259282 10.435 4.867 1.822 0.2999 -0.1743 -0.1637 +49740TIP3 H159283 10.464 4.822 1.743 2.0126 -0.6617 0.6999 +49740TIP3 H259284 10.375 4.934 1.791 0.7465 -0.5205 -1.8499 +49741TIP3 OH259285 8.352 6.499 20.869 0.2845 0.4814 0.0246 +49741TIP3 H159286 8.275 6.476 20.922 -0.8617 1.2580 -1.2501 +49741TIP3 H259287 8.425 6.458 20.915 -0.9898 -1.0187 0.8048 +49742TIP3 OH259288 7.375 6.184 20.488 -0.5747 -0.4987 0.6925 +49742TIP3 H159289 7.366 6.149 20.399 -0.9399 -1.8988 1.2454 +49742TIP3 H259290 7.294 6.156 20.533 -0.6455 0.6603 1.3174 +49743TIP3 OH259291 8.459 0.787 19.964 0.2519 -0.1624 0.1131 +49743TIP3 H159292 8.462 0.729 19.887 -0.3511 -0.4515 0.3034 +49743TIP3 H259293 8.386 0.753 20.016 0.2296 0.4542 0.4802 +49744TIP3 OH259294 11.157 5.607 22.430 0.1089 -0.3546 0.2751 +49744TIP3 H159295 11.251 5.626 22.437 0.2907 -0.2878 -1.8360 +49744TIP3 H259296 11.129 5.591 22.521 1.7919 1.2997 1.1555 +49745TIP3 OH259297 9.192 10.475 19.037 0.1357 0.0538 -0.2335 +49745TIP3 H159298 9.285 10.454 19.039 0.1703 0.1678 -0.6635 +49745TIP3 H259299 9.189 10.571 19.036 -0.0055 0.0730 0.6486 +49746TIP3 OH259300 0.464 2.478 22.421 -0.0308 -0.5024 -0.1554 +49746TIP3 H159301 0.493 2.478 22.512 -1.4149 -0.4483 0.3156 +49746TIP3 H259302 0.444 2.387 22.402 0.8051 -0.5997 -0.6062 +49747TIP3 OH259303 0.375 7.587 0.376 -0.3988 -0.2310 0.2364 +49747TIP3 H159304 0.437 7.514 0.380 0.8663 0.7129 -1.0718 +49747TIP3 H259305 0.405 7.647 0.444 -0.8548 -0.4769 0.6620 +49748TIP3 OH259306 1.453 11.254 19.531 -0.3223 -0.3907 -0.4608 +49748TIP3 H159307 1.500 11.171 19.544 -1.6506 -1.2690 -1.0138 +49748TIP3 H259308 1.522 11.319 19.521 0.7638 -1.4548 -0.1580 +49749TIP3 OH259309 10.443 8.770 21.582 -0.2441 -0.2121 -0.4560 +49749TIP3 H159310 10.477 8.744 21.668 -0.5980 -2.7089 -1.0146 +49749TIP3 H259311 10.521 8.794 21.532 0.3379 -1.8178 -0.3937 +49750TIP3 OH259312 0.789 1.942 22.419 0.2212 -0.0431 0.1570 +49750TIP3 H159313 0.872 1.911 22.453 1.2935 1.2974 -1.1017 +49750TIP3 H259314 0.748 1.865 22.380 1.4574 -0.4860 -0.3034 +49751TIP3 OH259315 5.376 8.103 2.607 0.7314 -0.0571 -0.0616 +49751TIP3 H159316 5.435 8.079 2.535 -0.8166 -0.9604 -1.0881 +49751TIP3 H259317 5.408 8.053 2.682 0.2230 -1.9820 -1.0624 +49752TIP3 OH259318 4.372 0.461 1.993 0.0276 -0.0788 0.0096 +49752TIP3 H159319 4.449 0.518 1.997 0.7500 -1.0551 0.3470 +49752TIP3 H259320 4.300 0.519 1.969 0.6432 1.0766 0.8891 +49753TIP3 OH259321 0.239 9.865 19.727 0.7038 0.3394 -0.2698 +49753TIP3 H159322 0.171 9.802 19.749 0.0368 1.0202 -0.3161 +49753TIP3 H259323 0.229 9.880 19.633 3.0463 -1.9793 -0.9940 +49754TIP3 OH259324 3.431 5.399 1.466 -0.0892 -0.4900 0.1692 +49754TIP3 H159325 3.465 5.328 1.521 -0.1629 -2.1534 -1.8175 +49754TIP3 H259326 3.335 5.392 1.475 -0.0855 0.9663 1.8393 +49755TIP3 OH259327 8.163 10.097 2.142 -0.2775 0.0157 0.6123 +49755TIP3 H159328 8.171 10.119 2.049 0.7590 0.0340 0.6990 +49755TIP3 H259329 8.142 10.003 2.143 1.9942 -0.5397 0.3948 +49756TIP3 OH259330 6.000 0.271 21.483 -0.4959 -0.1938 -0.5130 +49756TIP3 H159331 5.940 0.228 21.545 0.1529 -0.9867 -0.4226 +49756TIP3 H259332 5.943 0.302 21.413 -1.2203 0.5111 0.3582 +49757TIP3 OH259333 0.983 11.456 3.042 -0.6666 0.4987 -0.0672 +49757TIP3 H159334 1.003 11.523 3.108 0.7917 2.8221 -2.6939 +49757TIP3 H259335 0.904 11.488 2.999 -0.9046 -0.3700 -0.2933 +49758TIP3 OH259336 10.028 10.197 19.939 -0.0464 -0.6192 0.0181 +49758TIP3 H159337 9.951 10.244 19.970 -2.4226 -2.4621 -2.5588 +49758TIP3 H259338 10.041 10.126 20.002 -1.4368 -1.1716 -0.2953 +49759TIP3 OH259339 2.296 5.270 1.956 0.3296 -0.1108 0.4234 +49759TIP3 H159340 2.282 5.352 2.003 0.1966 0.7399 -1.0381 +49759TIP3 H259341 2.213 5.253 1.912 0.2506 -1.2134 0.9797 +49760TIP3 OH259342 9.804 6.274 20.547 0.0244 0.1740 -0.2186 +49760TIP3 H159343 9.757 6.195 20.573 -0.5322 0.4502 -0.3886 +49760TIP3 H259344 9.878 6.279 20.609 -1.1711 0.7263 1.2430 +49761TIP3 OH259345 9.041 5.408 19.400 -0.0517 0.1920 0.6608 +49761TIP3 H159346 8.976 5.409 19.330 1.7125 -1.3813 -1.0744 +49761TIP3 H259347 9.125 5.422 19.356 0.9009 1.7545 2.7905 +49762TIP3 OH259348 0.219 10.952 22.126 0.3532 0.1335 0.2642 +49762TIP3 H159349 0.268 10.896 22.066 -0.3141 -0.1343 -0.0410 +49762TIP3 H259350 0.177 11.016 22.069 -1.0460 -0.6902 0.3188 +49763TIP3 OH259351 5.527 2.547 3.058 0.2640 0.1857 0.5414 +49763TIP3 H159352 5.479 2.526 3.138 -0.1511 1.3845 0.6278 +49763TIP3 H259353 5.619 2.535 3.081 0.0589 -2.3399 0.3136 +49764TIP3 OH259354 9.280 4.211 0.419 0.2833 -0.3926 0.5247 +49764TIP3 H159355 9.230 4.168 0.488 0.8914 -1.6269 0.2211 +49764TIP3 H259356 9.369 4.177 0.429 0.1971 -1.2849 -1.3920 +49765TIP3 OH259357 9.344 5.571 3.298 0.1998 0.3208 0.2005 +49765TIP3 H159358 9.378 5.638 3.239 0.1804 1.1303 1.0901 +49765TIP3 H259359 9.275 5.615 3.347 0.5161 -0.2090 1.1410 +49766TIP3 OH259360 8.817 0.962 1.911 0.0901 0.2136 -0.3774 +49766TIP3 H159361 8.904 0.986 1.878 0.4857 -0.9330 -0.2304 +49766TIP3 H259362 8.834 0.889 1.972 -0.9920 -0.1638 -0.5057 +49767TIP3 OH259363 1.596 9.500 21.140 -0.4971 -0.9795 0.6694 +49767TIP3 H159364 1.544 9.527 21.065 -1.2446 -1.3466 1.0444 +49767TIP3 H259365 1.645 9.424 21.109 0.1666 -0.3546 0.1811 +49768TIP3 OH259366 0.486 2.765 0.046 -0.0546 0.3207 0.0726 +49768TIP3 H159367 0.400 2.794 0.074 -0.2703 -0.8062 0.6336 +49768TIP3 H259368 0.527 2.843 0.008 -0.6997 1.2626 1.2664 +49769TIP3 OH259369 6.478 1.705 2.224 0.1560 -0.4816 0.1780 +49769TIP3 H159370 6.518 1.620 2.204 0.1885 -0.9720 2.0761 +49769TIP3 H259371 6.399 1.682 2.274 -0.7132 0.5795 -0.6623 +49770TIP3 OH259372 0.372 8.360 19.073 0.0020 0.1192 -0.2563 +49770TIP3 H159373 0.401 8.363 19.164 -0.5662 -0.8922 -0.0276 +49770TIP3 H259374 0.371 8.267 19.051 -1.5636 0.2130 -0.7283 +49771TIP3 OH259375 8.540 11.133 1.528 0.0775 -0.4881 0.7714 +49771TIP3 H159376 8.524 11.155 1.620 1.4241 1.1512 0.6599 +49771TIP3 H259377 8.499 11.047 1.516 -0.3090 -0.6333 2.8370 +49772TIP3 OH259378 5.668 7.627 22.461 0.1907 0.1584 0.2673 +49772TIP3 H159379 5.700 7.543 22.428 1.4775 0.7871 -0.1327 +49772TIP3 H259380 5.584 7.639 22.416 1.3178 0.4092 -1.8960 +49773TIP3 OH259381 6.808 8.898 2.613 0.2330 0.2799 -0.3530 +49773TIP3 H159382 6.739 8.890 2.548 -1.3229 -0.1194 1.2774 +49773TIP3 H259383 6.868 8.826 2.594 -1.1039 -0.8735 -0.2874 +49774TIP3 OH259384 3.488 3.211 1.041 0.0736 0.2055 0.3998 +49774TIP3 H159385 3.420 3.277 1.058 -1.6786 -1.1759 -0.8379 +49774TIP3 H259386 3.566 3.246 1.083 -0.9006 2.8143 0.2390 +49775TIP3 OH259387 2.983 1.423 0.729 -0.3563 0.3444 -0.1531 +49775TIP3 H159388 3.055 1.456 0.783 -1.8052 1.4059 1.2221 +49775TIP3 H259389 3.025 1.363 0.667 1.7944 1.4435 0.1340 +49776TIP3 OH259390 5.490 9.241 22.498 0.3448 0.3836 0.0997 +49776TIP3 H159391 5.396 9.260 22.491 0.5333 1.7133 0.8726 +49776TIP3 H259392 5.520 9.237 22.407 -0.3527 0.5165 -0.1473 +49777TIP3 OH259393 0.425 4.180 20.916 0.0258 -0.1513 -0.2854 +49777TIP3 H159394 0.392 4.136 20.837 1.9582 -0.4310 -0.9965 +49777TIP3 H259395 0.447 4.108 20.975 0.3225 -0.0225 -0.2386 +49778TIP3 OH259396 5.231 1.581 19.362 -0.1449 -0.1065 0.7702 +49778TIP3 H159397 5.230 1.499 19.412 0.0894 -0.0716 0.8332 +49778TIP3 H259398 5.219 1.553 19.271 -1.2452 -0.1217 0.8980 +49779TIP3 OH259399 9.708 11.166 0.526 0.6714 0.1013 -0.3912 +49779TIP3 H159400 9.689 11.233 0.461 1.1509 -0.5556 -1.2255 +49779TIP3 H259401 9.696 11.083 0.480 -0.8104 -0.4268 0.8653 +49780TIP3 OH259402 7.457 8.915 19.823 0.4057 0.6809 -0.6192 +49780TIP3 H159403 7.551 8.903 19.832 0.5572 0.1548 -2.4280 +49780TIP3 H259404 7.424 8.922 19.912 2.0528 0.0197 0.0665 +49781TIP3 OH259405 10.895 0.285 0.769 0.5705 -0.1537 -0.7260 +49781TIP3 H159406 10.989 0.292 0.781 0.3977 0.1040 0.6525 +49781TIP3 H259407 10.867 0.374 0.748 0.5458 -0.0594 -0.3133 +49782TIP3 OH259408 3.805 5.474 3.446 0.4441 0.1102 0.2809 +49782TIP3 H159409 3.755 5.417 3.388 -2.5861 1.7037 1.1264 +49782TIP3 H259410 3.816 5.423 3.526 0.0723 -0.2232 0.1220 +49783TIP3 OH259411 3.851 8.632 19.084 0.1561 -0.2982 -0.2680 +49783TIP3 H159412 3.827 8.591 19.167 -0.9860 -0.7751 -0.8183 +49783TIP3 H259413 3.787 8.702 19.072 0.6563 0.1329 -0.4942 +49784TIP3 OH259414 11.244 0.569 0.377 -0.1253 -0.1294 0.3795 +49784TIP3 H159415 11.188 0.496 0.405 0.0750 0.1632 1.5934 +49784TIP3 H259416 11.328 0.552 0.418 0.6601 -0.4448 -1.2617 +49785TIP3 OH259417 6.399 0.602 0.105 0.3458 0.3440 -0.0553 +49785TIP3 H159418 6.325 0.543 0.090 2.0848 -1.7991 -0.7912 +49785TIP3 H259419 6.363 0.690 0.092 -1.6153 -0.6812 -2.4384 +49786TIP3 OH259420 10.271 10.149 3.633 -0.1721 0.2080 0.0725 +49786TIP3 H159421 10.196 10.098 3.664 1.4054 -0.1569 3.8037 +49786TIP3 H259422 10.243 10.240 3.641 -0.8216 0.0750 -0.4846 +49787TIP3 OH259423 6.538 0.123 19.713 0.4680 -0.0276 -0.0438 +49787TIP3 H159424 6.599 0.181 19.666 1.5298 -0.3613 0.8718 +49787TIP3 H259425 6.561 0.035 19.682 0.1559 -0.1248 -0.0029 +49788TIP3 OH259426 3.262 4.703 1.248 -0.1566 0.4057 0.4181 +49788TIP3 H159427 3.177 4.740 1.272 -0.4542 0.1338 -0.1874 +49788TIP3 H259428 3.261 4.615 1.287 -0.7584 -0.1467 -0.7550 +49789TIP3 OH259429 6.295 7.788 21.785 0.1873 0.6977 -0.1389 +49789TIP3 H159430 6.233 7.774 21.713 -0.3456 -2.5507 0.7751 +49789TIP3 H259431 6.241 7.817 21.858 -0.4538 -2.2583 0.6948 +49790TIP3 OH259432 5.205 1.471 21.600 0.0401 0.3572 0.0998 +49790TIP3 H159433 5.164 1.411 21.538 -0.3570 0.0646 0.6349 +49790TIP3 H259434 5.143 1.544 21.608 -0.1742 0.1309 0.5652 +49791TIP3 OH259435 9.419 6.747 1.154 0.1121 -0.1343 0.5030 +49791TIP3 H159436 9.395 6.680 1.218 -3.9858 1.8128 1.3202 +49791TIP3 H259437 9.462 6.815 1.205 0.8772 -0.4635 0.3199 +49792TIP3 OH259438 9.833 10.686 1.327 -0.4411 -0.3829 -0.2706 +49792TIP3 H159439 9.741 10.714 1.331 -0.0848 0.7037 3.2877 +49792TIP3 H259440 9.838 10.610 1.384 1.1293 0.5498 0.9116 +49793TIP3 OH259441 8.037 11.014 2.807 -0.5319 -0.2562 0.2102 +49793TIP3 H159442 7.979 10.939 2.825 -1.9401 0.7266 -0.1044 +49793TIP3 H259443 8.094 11.018 2.884 1.4891 -3.3057 -0.9231 +49794TIP3 OH259444 10.984 10.695 0.382 0.0137 0.0220 -0.0172 +49794TIP3 H159445 11.011 10.780 0.346 -0.1414 1.1524 2.3589 +49794TIP3 H259446 11.061 10.663 0.429 -0.4672 -0.3257 0.5448 +49795TIP3 OH259447 8.220 9.630 19.161 0.0641 0.2493 -0.0276 +49795TIP3 H159448 8.236 9.586 19.077 -0.2219 1.4259 -0.7183 +49795TIP3 H259449 8.131 9.664 19.154 -0.8398 -1.5849 1.6748 +49796TIP3 OH259450 10.337 1.829 0.689 0.4415 -0.0238 0.0182 +49796TIP3 H159451 10.275 1.855 0.621 -0.3514 1.6397 1.2927 +49796TIP3 H259452 10.381 1.752 0.654 0.3364 0.9882 -2.5153 +49797TIP3 OH259453 0.564 4.195 3.157 0.5173 0.8624 0.1401 +49797TIP3 H159454 0.533 4.105 3.168 1.7684 0.1042 -1.9236 +49797TIP3 H259455 0.606 4.217 3.240 -1.9988 0.5351 1.5946 +49798TIP3 OH259456 5.552 2.438 2.075 -0.6966 -0.7201 -0.3147 +49798TIP3 H159457 5.505 2.512 2.036 -0.6011 -0.7316 -0.4560 +49798TIP3 H259458 5.586 2.472 2.158 -1.4949 -0.9045 0.0902 +49799TIP3 OH259459 4.254 1.328 1.498 0.6715 -0.9270 -0.5385 +49799TIP3 H159460 4.190 1.266 1.463 -0.3370 0.0258 -0.4515 +49799TIP3 H259461 4.275 1.385 1.424 -1.9341 1.4831 0.3999 +49800TIP3 OH259462 7.476 5.380 21.546 -0.1816 -0.4823 0.2956 +49800TIP3 H159463 7.533 5.428 21.487 -0.1539 -1.8307 -0.8463 +49800TIP3 H259464 7.517 5.389 21.632 1.2421 -0.6277 -0.3313 +49801TIP3 OH259465 7.012 3.547 1.120 -0.3238 0.3098 -0.5527 +49801TIP3 H159466 7.036 3.488 1.192 -1.2293 -2.6126 -2.4433 +49801TIP3 H259467 6.927 3.583 1.147 -0.1588 0.1004 0.2965 +49802TIP3 OH259468 0.046 9.677 2.900 0.1140 0.1561 -0.7470 +49802TIP3 H159469 0.021 9.759 2.860 -0.1668 -0.1754 -1.2594 +49802TIP3 H259470 -0.035 9.643 2.940 0.4159 0.5516 0.2450 +49803TIP3 OH259471 2.307 7.201 0.235 0.0736 0.7182 0.3765 +49803TIP3 H159472 2.237 7.256 0.200 1.6080 1.5869 -1.5335 +49803TIP3 H259473 2.381 7.217 0.177 2.1785 0.5564 2.8355 +49804TIP3 OH259474 6.098 2.915 0.442 0.1343 -0.0921 0.1981 +49804TIP3 H159475 6.089 2.821 0.455 -0.4020 -0.1739 -0.6744 +49804TIP3 H259476 6.032 2.937 0.376 2.0168 0.4477 -1.6147 +49805TIP3 OH259477 6.040 9.955 18.816 -0.1241 -0.0228 0.0686 +49805TIP3 H159478 6.020 10.046 18.792 1.7969 1.0770 2.2017 +49805TIP3 H259479 6.117 9.933 18.763 0.0825 0.0247 0.3428 +49806TIP3 OH259480 9.767 9.433 19.074 0.0426 0.7865 0.5994 +49806TIP3 H159481 9.777 9.433 18.979 0.2730 0.1217 0.6196 +49806TIP3 H259482 9.738 9.521 19.095 1.4190 1.3974 0.0627 +49807TIP3 OH259483 0.975 0.520 0.620 0.6634 -0.5553 -0.0815 +49807TIP3 H159484 0.885 0.493 0.602 -0.3552 1.8171 1.1079 +49807TIP3 H259485 1.010 0.452 0.677 -0.6226 -1.1013 0.0774 +49808TIP3 OH259486 3.538 8.753 20.558 -0.2786 0.1205 0.8193 +49808TIP3 H159487 3.561 8.840 20.591 1.8409 -0.2048 0.3686 +49808TIP3 H259488 3.445 8.760 20.535 0.0178 2.5148 0.0303 +49809TIP3 OH259489 9.060 5.730 20.010 -0.7763 -0.1377 0.1009 +49809TIP3 H159490 9.107 5.795 20.062 -2.1178 -0.0170 1.2226 +49809TIP3 H259491 9.113 5.719 19.932 0.1468 1.3395 0.4777 +49810TIP3 OH259492 0.666 4.596 1.820 0.0819 0.6185 0.4847 +49810TIP3 H159493 0.622 4.516 1.848 -2.8360 1.9155 -0.0422 +49810TIP3 H259494 0.721 4.621 1.894 -0.6771 -0.6739 1.5186 +49811TIP3 OH259495 9.952 4.848 1.342 0.2116 0.1646 0.1781 +49811TIP3 H159496 10.037 4.850 1.299 -0.1127 -0.0392 -0.4813 +49811TIP3 H259497 9.948 4.930 1.392 0.1840 0.8868 -0.9787 +49812TIP3 OH259498 7.908 10.747 21.521 -0.2703 0.3183 0.3030 +49812TIP3 H159499 7.904 10.676 21.457 -0.7448 1.0667 -0.5342 +49812TIP3 H259500 7.816 10.774 21.531 -0.1035 0.7510 0.6772 +49813TIP3 OH259501 4.924 11.107 20.396 0.7408 -0.0312 -0.6260 +49813TIP3 H159502 5.017 11.132 20.394 0.9001 0.0359 2.6502 +49813TIP3 H259503 4.877 11.189 20.407 0.4306 -0.2245 -0.5180 +49814TIP3 OH259504 4.517 8.659 19.577 -0.2837 0.3830 0.1488 +49814TIP3 H159505 4.551 8.718 19.645 0.3918 1.2275 -0.8830 +49814TIP3 H259506 4.596 8.622 19.536 -0.6891 -1.7290 1.1501 +49815TIP3 OH259507 1.530 4.697 1.386 -0.2549 0.4007 0.4012 +49815TIP3 H159508 1.493 4.608 1.384 0.9110 -0.1046 0.1120 +49815TIP3 H259509 1.455 4.755 1.376 -1.2235 -0.4940 2.1431 +49816TIP3 OH259510 6.759 8.208 2.959 0.3188 0.5166 -0.1937 +49816TIP3 H159511 6.854 8.212 2.958 0.3915 -0.8871 -1.2594 +49816TIP3 H259512 6.731 8.299 2.943 1.4739 0.8266 -0.5448 +49817TIP3 OH259513 7.154 9.783 1.760 0.5154 -0.2090 -0.2314 +49817TIP3 H159514 7.130 9.873 1.737 0.6306 -0.1683 -0.1959 +49817TIP3 H259515 7.094 9.729 1.708 1.1585 -0.1329 -1.0681 +49818TIP3 OH259516 2.988 10.336 22.109 -0.5016 -0.3129 0.0189 +49818TIP3 H159517 2.930 10.280 22.161 -1.5920 0.5584 -0.2223 +49818TIP3 H259518 3.039 10.384 22.175 -0.8380 -0.2778 0.2582 +49819TIP3 OH259519 1.397 0.967 21.815 -0.3706 -0.2622 0.4510 +49819TIP3 H159520 1.443 1.049 21.800 0.2852 -0.9852 -1.9646 +49819TIP3 H259521 1.309 0.993 21.842 -0.4552 1.2614 -1.1385 +49820TIP3 OH259522 2.958 8.657 1.281 0.2991 0.1505 -0.1662 +49820TIP3 H159523 2.902 8.619 1.213 -1.6425 -1.2319 2.0816 +49820TIP3 H259524 2.931 8.748 1.285 -0.9516 -0.2120 0.0440 +49821TIP3 OH259525 6.530 9.398 1.170 -0.1314 -0.7373 -0.5426 +49821TIP3 H159526 6.474 9.343 1.115 -0.4287 -2.7319 1.6463 +49821TIP3 H259527 6.469 9.452 1.220 0.1479 1.4622 -2.3834 +49822TIP3 OH259528 7.086 10.744 20.119 0.1534 -0.2557 -0.6926 +49822TIP3 H159529 7.109 10.708 20.205 2.2518 -0.0404 -1.1264 +49822TIP3 H259530 7.108 10.837 20.124 0.3292 -0.2446 -1.4666 +49823TIP3 OH259531 4.005 1.705 2.376 -0.1784 0.2904 -0.5413 +49823TIP3 H159532 3.991 1.611 2.387 1.3349 0.0453 -0.4294 +49823TIP3 H259533 3.976 1.743 2.459 0.7562 -0.2853 0.0718 +49824TIP3 OH259534 0.339 11.289 22.119 -0.0717 -0.6551 0.0950 +49824TIP3 H159535 0.403 11.320 22.056 0.3378 -0.5813 0.5441 +49824TIP3 H259536 0.274 11.242 22.067 0.6943 -1.3042 -0.2806 +49825TIP3 OH259537 9.734 1.876 1.603 -0.2605 0.5591 0.5126 +49825TIP3 H159538 9.709 1.809 1.540 -0.0742 0.1457 0.8732 +49825TIP3 H259539 9.659 1.936 1.606 -0.4723 0.3079 0.2659 +49826TIP3 OH259540 10.263 4.965 21.443 0.3281 -0.1773 0.7357 +49826TIP3 H159541 10.219 4.900 21.389 0.5383 1.4279 -1.4924 +49826TIP3 H259542 10.202 5.039 21.447 1.4932 0.8501 0.2334 +49827TIP3 OH259543 7.018 0.740 1.236 -0.1783 0.2591 0.5544 +49827TIP3 H159544 6.927 0.708 1.235 -0.3701 0.6743 -1.7652 +49827TIP3 H259545 7.031 0.772 1.325 -2.8839 1.7426 0.5419 +49828TIP3 OH259546 4.206 4.043 19.998 1.1287 -0.5496 -0.6242 +49828TIP3 H159547 4.123 4.052 20.045 1.9799 -1.4414 1.1815 +49828TIP3 H259548 4.184 3.994 19.919 -0.3070 0.6773 -1.0215 +49829TIP3 OH259549 8.926 9.800 1.601 0.2406 -0.4279 0.1484 +49829TIP3 H159550 8.996 9.829 1.543 -1.2272 1.3403 -0.8516 +49829TIP3 H259551 8.854 9.779 1.541 -1.1731 1.0129 1.2644 +49830TIP3 OH259552 8.950 1.051 19.797 0.3536 0.3946 -0.1365 +49830TIP3 H159553 8.994 0.975 19.759 -1.1101 -0.9505 0.7569 +49830TIP3 H259554 8.901 1.089 19.724 0.4600 0.0092 -0.4108 +49831TIP3 OH259555 8.257 0.687 20.976 0.6387 -0.4196 0.9444 +49831TIP3 H159556 8.316 0.629 21.024 0.9183 -0.6999 0.2866 +49831TIP3 H259557 8.195 0.628 20.933 -1.4503 -0.0352 3.2693 +49832TIP3 OH259558 8.429 9.490 0.686 -0.7571 0.1778 0.3454 +49832TIP3 H159559 8.401 9.475 0.595 0.5438 0.0047 -0.0378 +49832TIP3 H259560 8.370 9.436 0.738 -0.1018 -1.4822 -0.5701 +49833TIP3 OH259561 8.316 10.599 2.218 -0.2807 -0.4136 0.4597 +49833TIP3 H159562 8.245 10.608 2.282 -0.9563 1.6919 -0.4822 +49833TIP3 H259563 8.379 10.541 2.261 -0.7807 0.7306 2.9735 +49834TIP3 OH259564 4.734 1.433 19.268 0.3370 0.4069 -0.2078 +49834TIP3 H159565 4.671 1.379 19.221 1.2146 -0.8871 0.0424 +49834TIP3 H259566 4.796 1.462 19.201 1.4824 -1.2843 0.0761 +49835TIP3 OH259567 10.459 10.215 21.573 -0.2751 -0.0671 -0.1075 +49835TIP3 H159568 10.438 10.134 21.526 3.1009 -0.9938 -0.2566 +49835TIP3 H259569 10.483 10.187 21.661 -1.4134 1.0955 0.6191 +49836TIP3 OH259570 10.814 2.109 1.258 0.2635 -0.7041 0.1955 +49836TIP3 H159571 10.868 2.161 1.199 -0.8035 -0.8494 -0.9510 +49836TIP3 H259572 10.860 2.025 1.266 0.0807 -0.9286 -0.9845 +49837TIP3 OH259573 7.723 11.412 2.964 0.2687 -0.8996 -0.3422 +49837TIP3 H159574 7.651 11.397 2.903 1.2210 0.5959 -1.9497 +49837TIP3 H259575 7.790 11.456 2.911 1.0492 0.7479 1.8518 +49838TIP3 OH259576 5.606 7.331 1.609 -0.4158 0.3503 -0.6772 +49838TIP3 H159577 5.698 7.304 1.606 0.0016 1.7338 -1.0650 +49838TIP3 H259578 5.562 7.263 1.660 1.2973 0.9786 1.7962 +49839TIP3 OH259579 8.724 5.572 3.432 -0.0205 -0.3060 -0.0976 +49839TIP3 H159580 8.790 5.520 3.386 0.2351 0.8915 -1.1284 +49839TIP3 H259581 8.774 5.634 3.484 -0.3223 0.5828 -0.8528 +49840TIP3 OH259582 2.060 2.521 0.734 -0.1922 -0.1233 0.0948 +49840TIP3 H159583 2.047 2.507 0.641 -0.3696 -0.7054 0.2040 +49840TIP3 H259584 1.979 2.491 0.775 -0.4348 0.8719 0.3815 +49841TIP3 OH259585 1.662 8.872 22.518 -0.1879 0.5582 0.4217 +49841TIP3 H159586 1.618 8.939 22.466 -0.8132 0.9801 1.4595 +49841TIP3 H259587 1.645 8.791 22.471 -0.7015 0.9266 -0.0470 +49842TIP3 OH259588 1.825 9.828 18.930 0.4800 0.2450 -0.3203 +49842TIP3 H159589 1.900 9.882 18.905 0.1186 0.7984 -0.2129 +49842TIP3 H259590 1.795 9.788 18.849 0.2832 0.8010 -0.5246 +49843TIP3 OH259591 5.894 5.782 22.016 -0.1942 0.5421 0.6036 +49843TIP3 H159592 5.977 5.752 21.978 -1.0313 -1.0463 -0.0972 +49843TIP3 H259593 5.832 5.777 21.943 -0.9658 1.4210 1.1914 +49844TIP3 OH259594 2.719 7.015 0.535 -0.5955 -0.2055 0.2611 +49844TIP3 H159595 2.645 6.955 0.539 -2.5752 2.1021 0.7252 +49844TIP3 H259596 2.695 7.078 0.467 1.3598 0.1256 -0.1871 +49845TIP3 OH259597 9.771 2.167 19.805 0.4566 -0.4648 0.1616 +49845TIP3 H159598 9.677 2.164 19.821 0.3240 -0.1651 -0.5102 +49845TIP3 H259599 9.811 2.159 19.892 -0.1989 0.5534 0.5670 +49846TIP3 OH259600 9.529 8.315 20.166 0.4746 0.0850 -0.1512 +49846TIP3 H159601 9.525 8.381 20.235 0.0661 -1.3164 1.2317 +49846TIP3 H259602 9.616 8.326 20.127 0.7740 0.8252 0.6839 +49847TIP3 OH259603 10.808 6.503 20.009 0.2304 0.4254 0.2494 +49847TIP3 H159604 10.887 6.542 19.972 0.6222 -1.8482 -1.6014 +49847TIP3 H259605 10.744 6.507 19.937 -0.3057 -0.5622 0.6462 +49848TIP3 OH259606 4.526 1.706 20.362 0.2332 0.2136 0.0789 +49848TIP3 H159607 4.491 1.633 20.310 2.7301 -1.6201 0.7793 +49848TIP3 H259608 4.597 1.742 20.309 1.3304 -0.2178 1.2101 +49849TIP3 OH259609 11.516 10.807 3.025 0.5738 -0.6305 0.1824 +49849TIP3 H159610 11.571 10.743 3.071 -0.5789 -0.7780 1.4642 +49849TIP3 H259611 11.520 10.781 2.933 1.6556 -1.3615 0.4173 +49850TIP3 OH259612 8.739 1.261 2.133 -0.0011 -0.3072 -0.3203 +49850TIP3 H159613 8.709 1.249 2.224 -0.7384 0.6100 -0.4260 +49850TIP3 H259614 8.807 1.195 2.122 1.0136 0.4015 1.3208 +49851TIP3 OH259615 4.883 2.192 3.235 -0.7332 -0.2888 0.7027 +49851TIP3 H159616 4.847 2.126 3.176 -1.5015 1.7826 -1.3380 +49851TIP3 H259617 4.818 2.200 3.304 -1.3958 -0.5866 0.1286 +49852TIP3 OH259618 3.901 1.534 21.337 -0.0476 0.2453 -0.3038 +49852TIP3 H159619 3.977 1.590 21.350 -0.3559 1.1261 -2.0290 +49852TIP3 H259620 3.915 1.494 21.251 -1.0882 -0.2997 -0.2379 +49853TIP3 OH259621 5.077 2.206 20.190 -0.4722 0.1709 0.0595 +49853TIP3 H159622 5.164 2.240 20.170 -0.0971 0.4336 1.9978 +49853TIP3 H259623 5.053 2.155 20.113 2.3084 -1.7313 0.3271 +49854TIP3 OH259624 5.009 10.456 19.852 0.5805 -0.8942 0.2352 +49854TIP3 H159625 5.035 10.364 19.853 -0.8034 -1.3084 -0.1503 +49854TIP3 H259626 4.990 10.477 19.944 -1.5712 -1.7626 0.0417 +49855TIP3 OH259627 2.982 7.997 19.286 0.4403 -0.5137 0.0578 +49855TIP3 H159628 3.031 7.924 19.325 0.5205 -1.7801 -2.2412 +49855TIP3 H259629 3.030 8.018 19.206 -0.7363 0.7296 -0.3581 +49856TIP3 OH259630 10.427 0.920 2.429 -0.1082 -0.4983 0.2517 +49856TIP3 H159631 10.434 0.825 2.419 -0.2045 -0.5734 0.8489 +49856TIP3 H259632 10.499 0.943 2.489 0.0035 -0.1759 -0.0033 +49857TIP3 OH259633 0.690 4.624 2.825 0.2676 -0.7072 -0.1279 +49857TIP3 H159634 0.710 4.579 2.743 1.6346 0.3061 -0.3898 +49857TIP3 H259635 0.773 4.626 2.872 0.3434 1.6731 -0.2244 +49858TIP3 OH259636 0.098 4.160 0.815 -0.2063 0.0285 -0.2774 +49858TIP3 H159637 0.009 4.124 0.813 -0.6863 1.0867 0.7589 +49858TIP3 H259638 0.152 4.086 0.842 -0.8791 -0.4485 -0.1918 +49859TIP3 OH259639 7.408 3.953 21.462 0.6653 0.2148 0.7692 +49859TIP3 H159640 7.344 3.883 21.475 0.5656 0.2109 0.3052 +49859TIP3 H259641 7.448 3.966 21.548 0.9956 -0.7117 0.7652 +49860TIP3 OH259642 11.038 1.325 2.145 0.7037 -0.2294 -0.3340 +49860TIP3 H159643 10.989 1.340 2.226 3.0870 0.2037 1.1354 +49860TIP3 H259644 10.988 1.370 2.078 -0.5752 0.6895 1.1629 +49861TIP3 OH259645 8.243 11.516 18.591 -0.1793 0.5953 0.1493 +49861TIP3 H159646 8.324 11.519 18.641 0.7674 -0.0723 -1.2683 +49861TIP3 H259647 8.186 11.457 18.641 0.7666 -0.1247 0.4165 +49862TIP3 OH259648 10.920 1.375 21.930 -0.3680 -0.4360 -0.3564 +49862TIP3 H159649 10.968 1.362 22.011 -1.4225 -0.6277 0.2525 +49862TIP3 H259650 10.934 1.295 21.880 0.3369 -0.2901 -0.3996 +49863TIP3 OH259651 6.151 11.382 2.488 -0.6437 0.5353 0.0449 +49863TIP3 H159652 6.147 11.477 2.475 -1.3525 0.7520 1.5204 +49863TIP3 H259653 6.133 11.345 2.402 2.8810 1.6699 -1.3523 +49864TIP3 OH259654 2.269 11.067 21.434 0.1504 -0.9272 -0.4358 +49864TIP3 H159655 2.238 11.060 21.344 0.0176 0.4311 -0.5135 +49864TIP3 H259656 2.313 10.983 21.451 0.7972 -0.9402 -1.9895 +49865TIP3 OH259657 8.851 3.478 3.443 0.3292 -0.4404 0.2809 +49865TIP3 H159658 8.909 3.513 3.511 0.3739 0.5168 -0.2411 +49865TIP3 H259659 8.862 3.383 3.450 2.0705 -0.2887 0.0977 +49866TIP3 OH259660 4.842 7.865 2.509 0.5331 0.1409 -0.0613 +49866TIP3 H159661 4.921 7.871 2.455 -0.2069 -4.0748 -1.9779 +49866TIP3 H259662 4.770 7.870 2.446 -0.4614 -1.8292 0.8357 +49867TIP3 OH259663 0.370 8.645 0.449 0.2693 -0.5713 0.0140 +49867TIP3 H159664 0.442 8.657 0.510 0.2395 0.2002 -0.0946 +49867TIP3 H259665 0.373 8.722 0.393 -0.4586 -0.6739 -0.1751 +49868TIP3 OH259666 2.748 5.124 3.264 0.1419 0.3508 -0.2054 +49868TIP3 H159667 2.662 5.114 3.223 0.6272 0.5624 -1.3294 +49868TIP3 H259668 2.734 5.185 3.337 -1.2238 -1.9021 1.5383 +49869TIP3 OH259669 0.810 10.030 20.663 -0.1208 -0.0057 -0.5871 +49869TIP3 H159670 0.762 9.956 20.700 0.4264 -0.4267 -0.6998 +49869TIP3 H259671 0.879 10.048 20.726 1.0695 -0.9898 -1.5420 +49870TIP3 OH259672 5.088 3.694 21.620 0.3321 0.7944 0.5362 +49870TIP3 H159673 5.086 3.700 21.524 -2.4366 0.1896 0.4670 +49870TIP3 H259674 5.027 3.761 21.650 0.7855 0.6413 1.8764 +49871TIP3 OH259675 8.165 9.299 21.190 -0.6772 -0.3073 -0.0774 +49871TIP3 H159676 8.073 9.281 21.170 -0.8204 -1.4488 1.3771 +49871TIP3 H259677 8.214 9.242 21.131 -0.9316 -0.3944 -0.2046 +49872TIP3 OH259678 1.792 1.114 2.331 0.0490 0.4683 0.3923 +49872TIP3 H159679 1.754 1.037 2.374 0.6034 -0.3169 -0.4931 +49872TIP3 H259680 1.788 1.183 2.398 -0.1729 -0.4043 1.3082 +49873TIP3 OH259681 4.536 9.110 2.375 0.0657 -0.0611 -0.0826 +49873TIP3 H159682 4.517 9.042 2.439 1.0020 0.4110 0.7299 +49873TIP3 H259683 4.538 9.064 2.291 1.2785 -1.1672 0.5151 +49874TIP3 OH259684 3.942 1.090 0.326 -0.0272 -0.1977 -0.3413 +49874TIP3 H159685 3.857 1.070 0.286 -0.0081 -2.1272 0.4718 +49874TIP3 H259686 3.952 1.024 0.395 2.6208 -0.7263 -1.1331 +49875TIP3 OH259687 1.010 4.963 18.373 -0.1508 -0.1043 0.6030 +49875TIP3 H159688 1.078 4.920 18.321 1.3933 -0.0066 2.4586 +49875TIP3 H259689 0.980 4.895 18.434 -0.2699 0.4458 1.1623 +49876TIP3 OH259690 4.695 7.666 20.277 -0.4279 -0.2937 0.5293 +49876TIP3 H159691 4.751 7.629 20.209 -0.2180 0.0579 0.5051 +49876TIP3 H259692 4.705 7.761 20.267 -3.0935 -0.1057 -1.2063 +49877TIP3 OH259693 3.456 3.403 3.179 0.0937 0.4453 0.0916 +49877TIP3 H159694 3.468 3.405 3.274 -0.3028 -2.2065 0.2854 +49877TIP3 H259695 3.502 3.323 3.151 -0.5386 0.6935 -1.8222 +49878TIP3 OH259696 8.505 4.765 0.202 0.1989 -0.5593 0.1425 +49878TIP3 H159697 8.425 4.763 0.254 0.4327 0.2351 0.5383 +49878TIP3 H259698 8.548 4.681 0.220 0.6245 -0.0218 1.7922 +49879TIP3 OH259699 5.125 3.434 2.436 -0.1362 0.5226 -0.0462 +49879TIP3 H159700 5.033 3.426 2.460 -0.5091 -0.5207 -1.6397 +49879TIP3 H259701 5.173 3.404 2.513 -1.1813 -0.1567 0.3533 +49880TIP3 OH259702 1.079 4.774 0.317 0.1716 -0.2508 0.0765 +49880TIP3 H159703 1.116 4.732 0.394 0.6134 0.7251 0.4127 +49880TIP3 H259704 0.988 4.790 0.340 0.6074 1.2121 0.9364 +49881TIP3 OH259705 1.381 9.752 2.936 -0.3771 0.2157 -0.2869 +49881TIP3 H159706 1.409 9.662 2.916 -0.3661 -0.3571 1.9680 +49881TIP3 H259707 1.381 9.797 2.852 -0.0432 -1.8094 -1.4319 +49882TIP3 OH259708 7.755 0.580 19.902 -0.6396 0.4800 -0.2429 +49882TIP3 H159709 7.768 0.664 19.945 -2.1557 1.8058 -2.2289 +49882TIP3 H259710 7.835 0.567 19.851 -0.7804 1.1751 -0.6502 +49883TIP3 OH259711 4.186 4.286 2.445 0.0810 0.2544 -0.8018 +49883TIP3 H159712 4.128 4.329 2.508 -0.6578 0.6416 -1.7163 +49883TIP3 H259713 4.274 4.318 2.468 -0.1271 0.1618 0.1939 +49884TIP3 OH259714 6.200 3.561 2.497 -0.5505 0.2369 0.0193 +49884TIP3 H159715 6.112 3.524 2.486 -0.1810 -0.9095 0.7012 +49884TIP3 H259716 6.205 3.581 2.591 0.3243 -0.8294 0.2110 +49885TIP3 OH259717 8.732 0.163 2.691 -0.5494 -0.2581 0.4881 +49885TIP3 H159718 8.744 0.119 2.607 -1.2006 0.6755 -0.1214 +49885TIP3 H259719 8.793 0.119 2.751 -0.8030 -1.6029 -0.2126 +49886TIP3 OH259720 6.918 10.459 21.660 0.1782 -0.3054 0.1897 +49886TIP3 H159721 6.865 10.493 21.733 1.6479 1.0017 0.6962 +49886TIP3 H259722 6.943 10.370 21.688 -1.6225 -0.9336 -0.0347 +49887TIP3 OH259723 2.624 3.421 2.285 0.2941 -0.2386 0.1255 +49887TIP3 H159724 2.673 3.382 2.213 0.6592 -1.0884 0.8178 +49887TIP3 H259725 2.684 3.419 2.359 -0.5391 -0.6618 0.8111 +49888TIP3 OH259726 10.068 7.307 18.306 -0.1340 -0.3915 0.2357 +49888TIP3 H159727 10.140 7.245 18.290 1.0916 0.8928 0.5091 +49888TIP3 H259728 10.017 7.267 18.377 -1.2025 -2.5099 -1.6032 +49889TIP3 OH259729 10.656 8.491 1.793 -0.3250 -0.3559 -0.1625 +49889TIP3 H159730 10.635 8.584 1.789 0.5486 0.0572 2.5871 +49889TIP3 H259731 10.580 8.447 1.754 -0.8893 1.4696 -1.2191 +49890TIP3 OH259732 0.605 7.115 19.388 0.1052 0.1316 -0.2717 +49890TIP3 H159733 0.670 7.087 19.452 -0.6037 1.2393 0.9891 +49890TIP3 H259734 0.655 7.164 19.322 0.6144 0.5437 0.4151 +49891TIP3 OH259735 9.260 10.379 0.972 0.1937 -0.4110 -0.4670 +49891TIP3 H159736 9.237 10.466 0.939 1.3398 -0.2185 -0.8052 +49891TIP3 H259737 9.346 10.391 1.013 0.6817 -1.5134 -1.1230 +49892TIP3 OH259738 8.200 0.568 22.078 0.0459 -0.4293 0.3295 +49892TIP3 H159739 8.296 0.570 22.078 0.0412 0.6414 1.2736 +49892TIP3 H259740 8.178 0.482 22.043 1.3732 -1.0702 0.9957 +49893TIP3 OH259741 11.415 5.057 3.314 -0.0871 -0.7476 0.2961 +49893TIP3 H159742 11.352 5.121 3.281 -0.3564 -1.2267 -0.1422 +49893TIP3 H259743 11.426 5.079 3.406 -0.5674 -0.3915 0.2730 +49894TIP3 OH259744 3.781 6.591 2.939 0.0934 0.0169 0.0565 +49894TIP3 H159745 3.776 6.508 2.988 -0.0593 -0.1551 -0.2478 +49894TIP3 H259746 3.744 6.656 2.999 -1.2561 -0.4010 -0.2996 +49895TIP3 OH259747 0.656 6.988 2.048 -0.3584 0.0431 -0.0482 +49895TIP3 H159748 0.724 6.973 2.114 -0.0017 -2.6623 -0.9292 +49895TIP3 H259749 0.677 6.928 1.977 -3.5969 -0.8401 -0.4240 +49896TIP3 OH259750 0.354 8.376 0.352 -0.2131 -0.0717 -0.3370 +49896TIP3 H159751 0.441 8.390 0.315 -0.0702 -0.8564 -0.3175 +49896TIP3 H259752 0.334 8.458 0.398 1.3713 -0.5602 1.3608 +49897TIP3 OH259753 3.345 8.731 12.728 -0.4523 0.1206 0.2683 +49897TIP3 H159754 3.263 8.754 12.685 0.5848 0.0272 -1.8352 +49897TIP3 H259755 3.347 8.635 12.726 0.0812 0.1434 -0.4226 +49898TIP3 OH259756 7.299 11.078 18.959 -0.9931 -0.4917 0.2860 +49898TIP3 H159757 7.214 11.106 18.992 -1.1165 -1.2999 0.6854 +49898TIP3 H259758 7.327 11.148 18.900 -1.0361 0.7091 1.6418 +49899TIP3 OH259759 9.882 8.262 19.783 -0.2142 -0.2803 0.1903 +49899TIP3 H159760 9.931 8.295 19.859 0.5749 1.3086 -0.9528 +49899TIP3 H259761 9.830 8.190 19.818 -0.3145 0.7593 2.3674 +49900TIP3 OH259762 10.090 7.854 20.343 -0.0293 0.0939 0.3305 +49900TIP3 H159763 10.038 7.785 20.301 -0.3269 -0.2342 1.2124 +49900TIP3 H259764 10.180 7.836 20.316 -0.3706 0.8595 -1.4879 +49901TIP3 OH259765 3.640 9.357 3.963 0.5944 -0.1807 -0.1732 +49901TIP3 H159766 3.583 9.387 4.034 1.4140 0.2586 0.3189 +49901TIP3 H259767 3.599 9.277 3.931 0.0898 -0.2613 0.6490 +49902TIP3 OH259768 1.092 2.270 18.888 -0.0983 -0.6498 -0.7187 +49902TIP3 H159769 1.150 2.203 18.925 1.2353 2.3796 3.4518 +49902TIP3 H259770 1.149 2.323 18.833 0.8429 1.0928 1.7332 +49903TIP3 OH259771 1.516 6.447 11.063 -0.1410 -0.0135 0.7114 +49903TIP3 H159772 1.521 6.450 10.967 -1.9044 -1.3138 0.5169 +49903TIP3 H259773 1.599 6.482 11.093 0.1970 1.0328 -1.2889 +49904TIP3 OH259774 10.465 10.052 2.211 -0.0355 0.2166 0.1976 +49904TIP3 H159775 10.504 10.095 2.135 -1.3100 -0.8002 -1.0831 +49904TIP3 H259776 10.539 10.040 2.272 1.4022 -0.4447 -1.5729 +49905TIP3 OH259777 9.167 10.879 22.381 -0.0916 0.3792 0.3154 +49905TIP3 H159778 9.165 10.899 22.475 -1.2151 0.3982 0.2914 +49905TIP3 H259779 9.123 10.953 22.340 0.4714 0.4084 -0.2476 +49906TIP3 OH259780 10.921 0.849 0.764 0.1782 0.0589 -0.0567 +49906TIP3 H159781 10.973 0.929 0.769 1.4677 -0.7644 0.4243 +49906TIP3 H259782 10.986 0.780 0.749 -0.9075 -0.8910 -0.5096 +49907TIP3 OH259783 8.565 1.452 1.353 0.4510 -0.3015 0.2309 +49907TIP3 H159784 8.494 1.516 1.350 -1.0683 -1.9252 -1.3425 +49907TIP3 H259785 8.559 1.413 1.441 0.1567 0.3652 0.5111 +49908TIP3 OH259786 9.057 10.493 1.477 0.3240 0.2771 0.4424 +49908TIP3 H159787 9.150 10.500 1.498 0.2792 -0.1339 0.7759 +49908TIP3 H259788 9.049 10.412 1.427 0.5198 1.4878 -1.6957 +49909TIP3 OH259789 9.409 0.027 0.613 0.0887 -0.4808 0.3246 +49909TIP3 H159790 9.488 0.056 0.659 0.8280 -1.9743 0.0384 +49909TIP3 H259791 9.397 0.092 0.544 0.9634 -0.1376 0.4787 +49910TIP3 OH259792 10.583 11.546 22.403 -0.0436 -0.4104 0.4609 +49910TIP3 H159793 10.639 11.610 22.447 0.5940 -2.2824 2.5079 +49910TIP3 H259794 10.639 11.469 22.391 -0.9524 -0.8477 -1.4598 +49911TIP3 OH259795 9.681 11.088 18.693 0.3423 -0.7611 -0.1159 +49911TIP3 H159796 9.763 11.039 18.693 0.0318 -1.2937 -0.4484 +49911TIP3 H259797 9.615 11.024 18.666 0.0847 0.1120 -1.6358 +49912TIP3 OH259798 8.125 5.245 22.309 -0.0352 0.0192 0.1385 +49912TIP3 H159799 8.047 5.282 22.268 0.8329 2.2326 0.3470 +49912TIP3 H259800 8.092 5.173 22.363 -1.9269 0.8771 0.1959 +49913TIP3 OH259801 6.911 3.390 14.103 -0.1602 0.5557 0.8897 +49913TIP3 H159802 6.909 3.310 14.155 -3.0467 1.9493 3.2375 +49913TIP3 H259803 6.998 3.426 14.118 0.6776 -1.3545 0.9719 +49914TIP3 OH259804 7.100 1.169 19.111 0.6635 0.4809 -0.3863 +49914TIP3 H159805 7.042 1.240 19.138 -0.7344 0.2509 -2.5250 +49914TIP3 H259806 7.176 1.213 19.073 1.6445 0.7797 1.7677 +49915TIP3 OH259807 1.567 2.525 21.915 0.2000 0.0531 -0.9754 +49915TIP3 H159808 1.517 2.603 21.891 1.1240 0.7989 -0.5281 +49915TIP3 H259809 1.501 2.456 21.921 -1.0111 1.2523 0.7280 +49916TIP3 OH259810 8.205 7.627 0.171 -0.3547 -0.0179 -0.1435 +49916TIP3 H159811 8.185 7.654 0.082 -1.8860 1.7169 0.6529 +49916TIP3 H259812 8.297 7.600 0.168 1.2481 4.6196 -1.3460 +49917TIP3 OH259813 6.231 1.026 20.115 -0.7055 -0.3675 0.1156 +49917TIP3 H159814 6.251 1.096 20.054 -2.2186 0.3354 0.3681 +49917TIP3 H259815 6.184 0.961 20.063 -0.9282 -0.3266 0.2622 +49918TIP3 OH259816 9.414 10.432 20.363 -0.1427 -0.4605 0.5423 +49918TIP3 H159817 9.322 10.423 20.341 -0.2379 0.3801 0.5496 +49918TIP3 H259818 9.427 10.527 20.373 1.5387 -0.1561 -2.9661 +49919TIP3 OH259819 7.841 11.427 22.242 -0.0494 0.5233 -0.1163 +49919TIP3 H159820 7.753 11.445 22.212 -0.3497 2.7088 1.7586 +49919TIP3 H259821 7.875 11.512 22.270 2.8119 -0.1719 -1.0833 +49920TIP3 OH259822 9.325 11.031 20.322 0.2921 0.0777 -0.0554 +49920TIP3 H159823 9.386 11.068 20.259 1.8342 -0.1639 1.2153 +49920TIP3 H259824 9.347 10.937 20.323 -1.3422 -0.3462 -0.8631 +49921TIP3 OH259825 7.918 5.560 20.586 -0.3123 0.5473 0.0124 +49921TIP3 H159826 7.826 5.535 20.597 -0.1466 -1.2781 -2.0411 +49921TIP3 H259827 7.957 5.486 20.538 2.4538 0.8701 1.5858 +49922TIP3 OH259828 4.623 4.768 1.248 -0.2954 -0.3042 0.2983 +49922TIP3 H159829 4.532 4.770 1.279 -0.4975 1.5642 -0.3236 +49922TIP3 H259830 4.619 4.712 1.170 -0.2601 -2.8402 1.9710 +49923TIP3 OH259831 8.008 6.759 1.633 -0.2852 0.5191 -0.2541 +49923TIP3 H159832 7.992 6.693 1.566 -0.5560 0.1471 0.1727 +49923TIP3 H259833 8.088 6.804 1.605 0.2093 -0.3519 -0.2607 +49924TIP3 OH259834 0.662 7.295 20.171 -0.2092 0.2385 0.6412 +49924TIP3 H159835 0.572 7.294 20.203 0.4439 0.7023 2.6080 +49924TIP3 H259836 0.654 7.274 20.078 -2.4832 1.8048 0.3845 +49925TIP3 OH259837 6.151 4.335 3.036 0.1149 0.0484 -0.0253 +49925TIP3 H159838 6.137 4.426 3.063 1.4321 1.2765 -3.1127 +49925TIP3 H259839 6.074 4.289 3.070 -0.5482 2.2303 1.7163 +49926TIP3 OH259840 3.827 2.561 1.744 0.4540 -0.6935 -0.2763 +49926TIP3 H159841 3.857 2.491 1.801 0.1750 -1.5845 -1.1928 +49926TIP3 H259842 3.747 2.527 1.704 -0.0881 0.4377 -0.1867 +49927TIP3 OH259843 0.500 5.814 20.943 0.0290 0.0701 -0.3027 +49927TIP3 H159844 0.486 5.834 21.036 -0.5313 -0.3925 -0.2749 +49927TIP3 H259845 0.461 5.888 20.897 -1.1217 -0.4350 -0.1867 +49928TIP3 OH259846 0.653 4.307 20.041 0.1323 -0.5017 0.4673 +49928TIP3 H159847 0.594 4.245 19.999 1.6906 -0.7269 -1.5170 +49928TIP3 H259848 0.610 4.392 20.031 -0.1018 -0.7243 -0.5099 +49929TIP3 OH259849 0.882 10.489 22.187 -0.1210 0.1880 -0.2228 +49929TIP3 H159850 0.800 10.440 22.185 -0.0347 0.0638 -1.3390 +49929TIP3 H259851 0.892 10.516 22.278 -0.9972 -0.4719 0.0781 +49930TIP3 OH259852 1.497 3.361 22.541 0.1682 0.5520 0.1703 +49930TIP3 H159853 1.479 3.373 22.448 0.4953 -3.6433 -0.6562 +49930TIP3 H259854 1.581 3.405 22.555 0.4398 0.7048 -1.6924 +49931TIP3 OH259855 2.148 8.781 21.518 -0.1386 0.8481 -0.4715 +49931TIP3 H159856 2.181 8.859 21.473 0.5635 0.7935 -0.0697 +49931TIP3 H259857 2.190 8.784 21.604 -0.4987 0.2892 -0.2722 +49932TIP3 OH259858 7.438 1.657 1.063 -0.2208 0.3352 -0.5632 +49932TIP3 H159859 7.387 1.602 1.122 0.5664 -1.1918 -1.2439 +49932TIP3 H259860 7.421 1.746 1.092 1.0334 -0.3771 2.7216 +49933TIP3 OH259861 11.310 1.633 2.096 -0.0631 -0.0683 0.6179 +49933TIP3 H159862 11.333 1.719 2.061 1.0318 -0.8333 -0.6353 +49933TIP3 H259863 11.351 1.629 2.182 1.3330 0.0381 -0.0241 +49934TIP3 OH259864 11.511 9.416 22.169 0.5485 -0.4869 -0.2650 +49934TIP3 H159865 11.586 9.474 22.174 0.5604 -0.5946 1.1758 +49934TIP3 H259866 11.540 9.335 22.211 -0.4664 -0.4136 0.6129 +49935TIP3 OH259867 4.041 7.541 0.450 -0.0079 0.0334 0.1543 +49935TIP3 H159868 4.028 7.553 0.356 0.6740 0.2899 0.0903 +49935TIP3 H259869 4.035 7.629 0.487 1.2610 0.1361 0.1493 +49936TIP3 OH259870 10.945 0.973 19.248 -0.2932 -0.1349 -0.1497 +49936TIP3 H159871 10.972 0.896 19.198 0.8377 -0.8516 1.4732 +49936TIP3 H259872 10.990 0.963 19.332 -1.0537 1.7138 0.5114 +49937TIP3 OH259873 8.286 3.856 19.636 0.0095 0.0609 -0.2481 +49937TIP3 H159874 8.220 3.788 19.620 0.0409 0.6036 -3.3526 +49937TIP3 H259875 8.249 3.935 19.595 1.0069 1.3221 1.2017 +49938TIP3 OH259876 7.306 1.054 3.217 0.4537 0.2467 0.1122 +49938TIP3 H159877 7.291 0.996 3.142 1.5937 -0.1165 0.1396 +49938TIP3 H259878 7.224 1.051 3.266 0.2855 -0.8870 -0.1996 +49939TIP3 OH259879 5.290 8.667 20.203 0.3080 -0.1245 0.0153 +49939TIP3 H159880 5.220 8.618 20.159 -0.2714 -0.2212 1.0105 +49939TIP3 H259881 5.309 8.740 20.144 -1.5668 0.6651 0.3247 +49940TIP3 OH259882 0.787 1.042 21.679 -0.1862 -0.1772 -0.8091 +49940TIP3 H159883 0.758 0.957 21.646 -0.0262 -0.3179 -0.5931 +49940TIP3 H259884 0.882 1.033 21.687 -0.2995 -0.4309 0.4843 +49941TIP3 OH259885 2.528 5.528 20.260 0.6936 0.6586 -0.0919 +49941TIP3 H159886 2.481 5.454 20.299 -1.5437 1.6498 -0.7772 +49941TIP3 H259887 2.555 5.582 20.334 -1.0209 1.0767 0.2572 +49942TIP3 OH259888 9.971 9.349 0.168 -0.4072 -0.1544 0.1886 +49942TIP3 H159889 10.065 9.367 0.160 -0.6439 0.3735 -1.9562 +49942TIP3 H259890 9.966 9.277 0.232 1.4501 -0.2199 0.3195 +49943TIP3 OH259891 0.586 7.598 19.738 -0.5258 0.9122 0.2738 +49943TIP3 H159892 0.671 7.627 19.771 0.1152 -0.6840 0.0988 +49943TIP3 H259893 0.541 7.563 19.816 0.0161 -0.5911 -0.0567 +49944TIP3 OH259894 7.111 6.633 3.018 -0.0843 -0.7168 0.1787 +49944TIP3 H159895 7.019 6.611 3.031 -0.4218 0.0929 -0.7296 +49944TIP3 H259896 7.150 6.624 3.105 -1.0766 -0.8217 0.6274 +49945TIP3 OH259897 5.211 2.639 2.054 0.5969 -0.0375 0.0900 +49945TIP3 H159898 5.180 2.629 1.964 1.9116 0.7312 -0.4758 +49945TIP3 H259899 5.280 2.705 2.049 -0.5620 1.4143 1.9584 +49946TIP3 OH259900 1.242 3.545 19.399 0.1531 -0.1688 -0.0528 +49946TIP3 H159901 1.213 3.474 19.341 1.8655 -0.4217 -0.6622 +49946TIP3 H259902 1.161 3.582 19.434 -0.8002 -2.7173 0.6543 +49947TIP3 OH259903 11.104 4.248 20.988 -0.2270 -0.3932 0.0172 +49947TIP3 H159904 11.170 4.254 21.057 -0.1809 -2.6907 0.2678 +49947TIP3 H259905 11.020 4.253 21.034 -0.2050 0.1554 -0.0072 +49948TIP3 OH259906 10.287 10.706 0.267 -0.0758 0.1913 -0.6254 +49948TIP3 H159907 10.262 10.689 0.176 0.3552 2.2752 -1.1731 +49948TIP3 H259908 10.374 10.667 0.275 -1.1521 -2.3682 -0.2555 +49949TIP3 OH259909 6.296 8.175 3.786 0.0758 -0.2456 -0.2667 +49949TIP3 H159910 6.246 8.252 3.811 1.7125 0.6030 0.5141 +49949TIP3 H259911 6.385 8.207 3.770 0.2116 -1.5150 -2.6355 +49950TIP3 OH259912 7.941 9.913 21.384 -0.5647 0.2554 0.0789 +49950TIP3 H159913 8.006 9.844 21.370 -1.2596 -0.1374 -1.3838 +49950TIP3 H259914 7.972 9.986 21.330 -0.3370 0.7701 0.8851 +49951TIP3 OH259915 2.670 7.476 1.279 -0.1357 -0.4177 -0.6827 +49951TIP3 H159916 2.616 7.520 1.213 0.0745 -1.1067 -1.3304 +49951TIP3 H259917 2.637 7.386 1.282 -0.4657 -0.2720 0.5221 +49952TIP3 OH259918 9.322 8.963 3.494 0.5100 -0.1495 0.0827 +49952TIP3 H159919 9.340 8.903 3.566 -0.6831 -0.7941 -0.1297 +49952TIP3 H259920 9.257 9.024 3.528 1.2561 0.6654 0.0994 +49953TIP3 OH259921 6.504 7.953 21.865 -0.2142 0.3990 0.9348 +49953TIP3 H159922 6.428 7.899 21.841 0.7077 -0.5711 0.0598 +49953TIP3 H259923 6.470 8.016 21.929 -1.8105 0.1887 0.3357 +49954TIP3 OH259924 9.625 2.866 2.816 0.5370 -0.5476 0.0067 +49954TIP3 H159925 9.696 2.831 2.762 0.3040 -1.0259 0.0020 +49954TIP3 H259926 9.558 2.894 2.753 -0.4349 -2.5892 0.0419 +49955TIP3 OH259927 6.017 6.949 0.667 0.6613 0.4234 0.0288 +49955TIP3 H159928 5.961 7.021 0.694 0.2279 -0.3072 1.1754 +49955TIP3 H259929 5.999 6.938 0.574 1.8463 2.7214 -0.5320 +49956TIP3 OH259930 5.154 10.435 0.895 0.3464 0.0849 -0.4955 +49956TIP3 H159931 5.216 10.440 0.968 -0.0553 0.6345 -0.1852 +49956TIP3 H259932 5.209 10.434 0.817 0.7488 0.5016 -0.2222 +49957TIP3 OH259933 8.789 5.459 3.986 -0.5331 -0.2929 0.3303 +49957TIP3 H159934 8.743 5.445 3.904 0.2201 0.5596 -0.2605 +49957TIP3 H259935 8.766 5.548 4.012 -0.8056 -0.5779 1.0654 +49958TIP3 OH259936 5.692 3.268 19.553 0.0576 0.3484 -0.0289 +49958TIP3 H159937 5.748 3.233 19.484 -0.6384 -0.6524 -0.1148 +49958TIP3 H259938 5.612 3.215 19.548 -0.6576 1.3423 0.4777 +49959TIP3 OH259939 2.540 2.739 0.080 0.5695 -0.3419 -0.0687 +49959TIP3 H159940 2.507 2.650 0.091 1.1065 -0.5079 0.3063 +49959TIP3 H259941 2.465 2.795 0.097 0.2352 -0.7224 -0.2710 +49960TIP3 OH259942 6.722 8.185 1.626 -0.1367 -0.0911 0.0839 +49960TIP3 H159943 6.638 8.144 1.607 -0.1512 -0.4851 0.9788 +49960TIP3 H259944 6.721 8.202 1.720 -0.7586 3.3567 -0.3932 +49961TIP3 OH259945 4.489 10.340 21.927 -0.5470 0.2655 0.0976 +49961TIP3 H159946 4.402 10.353 21.964 -0.4702 -0.8811 0.7326 +49961TIP3 H259947 4.547 10.391 21.983 -0.9105 1.8869 -0.9561 +49962TIP3 OH259948 2.757 8.518 0.227 0.3980 -0.2780 -0.0047 +49962TIP3 H159949 2.697 8.462 0.179 0.3968 0.9915 -1.5522 +49962TIP3 H259950 2.806 8.458 0.284 -0.7453 -1.6047 -0.3812 +49963TIP3 OH259951 1.550 9.272 22.107 0.2385 -0.5416 -0.2332 +49963TIP3 H159952 1.474 9.306 22.155 0.8601 -0.8050 0.9761 +49963TIP3 H259953 1.581 9.346 22.054 -0.5327 -0.2798 -0.3298 +49964TIP3 OH259954 1.149 10.663 22.202 0.1910 0.6559 0.1596 +49964TIP3 H159955 1.199 10.672 22.120 0.5724 1.8968 0.4990 +49964TIP3 H259956 1.066 10.707 22.184 -0.8062 -1.3137 -0.3676 +49965TIP3 OH259957 3.952 0.117 2.674 -0.5875 0.4757 0.3613 +49965TIP3 H159958 3.896 0.067 2.615 -0.7386 -0.7500 1.4774 +49965TIP3 H259959 4.041 0.097 2.645 -0.6740 0.9576 -0.2650 +49966TIP3 OH259960 8.991 10.329 18.783 0.4983 0.1034 0.0497 +49966TIP3 H159961 9.004 10.301 18.874 0.4133 -0.7445 -0.1988 +49966TIP3 H259962 8.997 10.249 18.731 -2.8964 -0.0057 -0.3891 +49967TIP3 OH259963 10.521 8.247 22.056 0.2851 -0.2454 0.4642 +49967TIP3 H159964 10.508 8.155 22.078 -1.1190 -0.2421 -0.2121 +49967TIP3 H259965 10.590 8.247 21.990 -0.8876 -1.0090 -0.8111 +49968TIP3 OH259966 10.580 6.811 2.189 0.0633 -0.2323 -0.1155 +49968TIP3 H159967 10.501 6.849 2.150 -0.0699 0.1649 0.5322 +49968TIP3 H259968 10.592 6.860 2.270 1.8246 0.7602 -0.9176 +49969TIP3 OH259969 5.286 7.225 22.154 0.2874 -0.1603 0.5089 +49969TIP3 H159970 5.373 7.261 22.139 0.1695 0.4081 1.1312 +49969TIP3 H259971 5.253 7.204 22.067 1.3022 -1.0093 0.3125 +49970TIP3 OH259972 5.748 7.692 2.770 0.2629 -0.6081 -0.1622 +49970TIP3 H159973 5.810 7.664 2.703 2.0281 1.6696 0.4159 +49970TIP3 H259974 5.721 7.611 2.813 1.9384 -1.7681 -1.1869 +49971TIP3 OH259975 8.399 5.838 2.871 -0.0374 0.2508 -0.1541 +49971TIP3 H159976 8.346 5.770 2.828 -1.8724 1.1301 0.6118 +49971TIP3 H259977 8.377 5.919 2.825 -0.3796 0.8524 1.0181 +49972TIP3 OH259978 0.577 0.830 21.215 0.8612 0.6840 -0.3381 +49972TIP3 H159979 0.550 0.796 21.130 -1.3237 1.6545 -0.0909 +49972TIP3 H259980 0.643 0.896 21.194 -0.0963 1.3467 -1.3494 +49973TIP3 OH259981 2.797 7.673 1.592 -0.3198 -0.0673 -0.0719 +49973TIP3 H159982 2.790 7.592 1.642 -3.5964 0.9840 1.4424 +49973TIP3 H259983 2.830 7.738 1.654 -2.3426 0.7572 0.2231 +49974TIP3 OH259984 7.476 9.749 0.331 -0.1882 -0.1388 0.6890 +49974TIP3 H159985 7.393 9.718 0.296 -0.0650 0.3325 -0.0600 +49974TIP3 H259986 7.455 9.834 0.370 0.1874 0.6586 -0.7837 +49975TIP3 OH259987 0.746 8.563 19.349 -0.7351 0.1767 -0.3334 +49975TIP3 H159988 0.840 8.569 19.367 -0.1694 -1.6125 -2.3058 +49975TIP3 H259989 0.727 8.642 19.297 0.0352 -0.1832 -1.1911 +49976TIP3 OH259990 7.664 3.840 20.893 -0.0994 -0.0239 0.4796 +49976TIP3 H159991 7.600 3.912 20.886 0.1321 0.1185 -0.2877 +49976TIP3 H259992 7.631 3.785 20.964 -0.7983 0.3298 0.4358 +49977TIP3 OH259993 7.950 6.683 3.457 -0.4958 0.4830 0.0808 +49977TIP3 H159994 7.972 6.705 3.367 0.7775 0.7422 0.4327 +49977TIP3 H259995 8.004 6.743 3.510 -0.8855 0.0305 1.0119 +49978TIP3 OH259996 8.122 10.652 2.403 0.6105 0.3311 0.1936 +49978TIP3 H159997 8.032 10.683 2.412 0.5728 0.2967 -0.0475 +49978TIP3 H259998 8.143 10.613 2.488 0.6191 0.9086 0.4602 +49979TIP3 OH259999 8.078 0.469 20.444 0.4232 -0.2674 0.1947 +49979TIP3 H160000 8.089 0.471 20.539 0.3614 -0.1900 0.2011 +49979TIP3 H260001 7.989 0.500 20.429 1.0029 1.4155 0.0110 +49980TIP3 OH260002 0.906 9.817 1.700 0.2365 -0.1464 0.4747 +49980TIP3 H160003 0.987 9.815 1.649 -0.6594 0.8665 -1.0620 +49980TIP3 H260004 0.893 9.726 1.728 0.7651 -0.7490 -1.1138 +49981TIP3 OH260005 9.014 5.944 1.394 0.0524 0.6988 0.2207 +49981TIP3 H160006 8.934 5.994 1.378 -1.7553 -1.1348 2.7177 +49981TIP3 H260007 8.992 5.886 1.467 3.0153 -1.4168 -0.3674 +49982TIP3 OH260008 8.052 9.424 20.476 -0.6169 0.7103 0.4735 +49982TIP3 H160009 7.979 9.439 20.415 0.4375 0.3018 -0.9347 +49982TIP3 H260010 8.033 9.339 20.515 -0.5301 0.2419 -0.4696 +49983TIP3 OH260011 5.391 9.697 19.431 -0.0028 0.9750 -0.1467 +49983TIP3 H160012 5.479 9.700 19.394 0.6357 -0.4135 1.1781 +49983TIP3 H260013 5.367 9.605 19.427 -1.6514 1.3986 -0.9761 +49984TIP3 OH260014 4.248 8.611 3.041 -0.1287 -0.6717 0.1243 +49984TIP3 H160015 4.330 8.637 3.083 1.0016 -0.0931 -2.2762 +49984TIP3 H260016 4.267 8.528 2.998 -0.9805 -0.8133 -0.0076 +49985TIP3 OH260017 10.671 11.407 2.906 0.0876 -0.3038 -0.2003 +49985TIP3 H160018 10.595 11.430 2.959 0.6613 0.1860 0.4385 +49985TIP3 H260019 10.734 11.372 2.970 1.6920 2.4517 -0.1299 +49986TIP3 OH260020 5.819 2.053 0.665 -0.8766 -0.5238 -0.6636 +49986TIP3 H160021 5.911 2.059 0.692 0.0098 -0.5730 -3.3122 +49986TIP3 H260022 5.787 1.973 0.706 -0.0970 0.0725 1.1874 +49987TIP3 OH260023 11.429 5.665 22.417 0.1868 0.2632 0.3919 +49987TIP3 H160024 11.501 5.613 22.382 0.7079 1.2337 0.0145 +49987TIP3 H260025 11.458 5.756 22.411 -0.6339 0.5986 1.2383 +49988TIP3 OH260026 5.543 1.131 3.409 -0.2594 0.2520 -0.3996 +49988TIP3 H160027 5.471 1.138 3.473 0.9474 -0.0738 1.0512 +49988TIP3 H260028 5.620 1.115 3.463 1.1116 1.7212 -1.8256 +49989TIP3 OH260029 5.928 8.799 20.595 -0.4641 -0.0038 -0.6015 +49989TIP3 H160030 5.986 8.871 20.620 -0.6025 -0.3647 0.8361 +49989TIP3 H260031 5.963 8.768 20.512 2.1820 -1.0105 0.7880 +49990TIP3 OH260032 3.895 1.151 1.485 0.2443 -0.2802 -0.0508 +49990TIP3 H160033 3.954 1.200 1.428 -0.3712 -1.6419 -1.9514 +49990TIP3 H260034 3.938 1.066 1.498 -0.7922 -0.9183 -0.6225 +49991TIP3 OH260035 11.275 6.849 3.246 -0.9378 -0.2817 -0.4085 +49991TIP3 H160036 11.218 6.832 3.172 -1.3150 -1.4606 0.1246 +49991TIP3 H260037 11.329 6.771 3.254 0.7999 0.7951 -0.8990 +49992TIP3 OH260038 6.286 3.551 19.449 0.3036 0.1599 -0.2019 +49992TIP3 H160039 6.375 3.527 19.476 0.4858 -0.7695 -1.5461 +49992TIP3 H260040 6.258 3.614 19.515 1.8237 0.1997 0.4598 +49993TIP3 OH260041 2.561 3.493 1.943 0.4037 0.1460 0.2421 +49993TIP3 H160042 2.524 3.533 2.022 2.0163 1.3290 0.4479 +49993TIP3 H260043 2.596 3.567 1.893 -0.3440 -0.6130 -1.4665 +49994TIP3 OH260044 0.687 2.267 2.463 -0.3466 -0.1366 -0.2518 +49994TIP3 H160045 0.651 2.216 2.536 -1.7539 1.6123 0.3546 +49994TIP3 H260046 0.723 2.345 2.503 0.1666 0.1914 -1.3068 +49995TIP3 OH260047 5.546 3.660 20.765 0.2422 0.0646 -0.3488 +49995TIP3 H160048 5.523 3.715 20.840 3.8645 0.0517 0.9571 +49995TIP3 H260049 5.493 3.581 20.775 -1.0286 1.0389 0.8497 +49996TIP3 OH260050 10.660 8.492 0.963 -0.5353 0.0328 -0.3818 +49996TIP3 H160051 10.578 8.524 1.002 -1.4871 -0.1573 -2.1155 +49996TIP3 H260052 10.729 8.539 1.010 -1.6801 0.8353 0.5500 +49997TIP3 OH260053 0.797 7.781 18.562 -0.4193 0.0978 -0.0843 +49997TIP3 H160054 0.798 7.762 18.468 -0.8039 0.1886 -0.1082 +49997TIP3 H260055 0.738 7.716 18.599 -0.1781 -0.0121 0.1139 +49998TIP3 OH260056 2.024 4.207 1.955 -0.1964 -0.2455 0.3220 +49998TIP3 H160057 2.110 4.174 1.982 -0.6024 -0.5728 1.2671 +49998TIP3 H260058 2.016 4.181 1.864 0.6094 -0.4270 0.2912 +49999TIP3 OH260059 9.078 2.917 2.798 -0.3637 -0.0156 0.2001 +49999TIP3 H160060 8.985 2.915 2.818 -0.4930 -1.2057 -0.3882 +49999TIP3 H260061 9.107 2.826 2.812 0.2665 -0.1279 -1.5160 +50000TIP3 OH260062 0.701 0.810 21.496 -0.0058 0.5144 0.0349 +50000TIP3 H160063 0.660 0.731 21.532 0.5798 0.0765 -0.2392 +50000TIP3 H260064 0.648 0.831 21.419 1.1881 -0.9704 -1.2370 +50001TIP3 OH260065 7.193 2.664 19.827 -0.4424 0.1406 0.5678 +50001TIP3 H160066 7.208 2.648 19.734 -1.9162 1.5452 0.0431 +50001TIP3 H260067 7.186 2.577 19.865 1.4489 -0.4873 -0.3604 +50002TIP3 OH260068 3.441 2.844 2.665 -0.4525 -0.5851 0.1107 +50002TIP3 H160069 3.383 2.918 2.684 0.7762 0.5516 -0.4830 +50002TIP3 H260070 3.428 2.785 2.740 0.4424 1.4154 1.9490 +50003TIP3 OH260071 7.407 1.376 18.705 -0.0051 0.0500 0.0113 +50003TIP3 H160072 7.410 1.360 18.610 1.9169 -0.6811 0.1604 +50003TIP3 H260073 7.494 1.352 18.736 -0.3433 1.0724 1.8584 +50004TIP3 OH260074 2.623 8.811 1.233 -0.6476 0.1347 -0.1125 +50004TIP3 H160075 2.710 8.787 1.200 -0.7986 -1.2379 0.4196 +50004TIP3 H260076 2.596 8.884 1.178 0.8031 0.5282 -0.3511 +50005TIP3 OH260077 2.859 10.169 0.351 0.0939 0.2160 0.0765 +50005TIP3 H160078 2.949 10.137 0.350 0.2958 0.5081 2.5057 +50005TIP3 H260079 2.857 10.233 0.422 -2.0835 0.0692 0.2173 +50006TIP3 OH260080 7.003 2.435 19.888 -0.7734 -0.3632 0.1365 +50006TIP3 H160081 6.965 2.441 19.801 0.8792 1.1518 -0.5368 +50006TIP3 H260082 7.059 2.357 19.885 -2.1156 -1.3740 0.4682 +50007TIP3 OH260083 1.226 8.730 19.719 -0.5086 -0.6390 -0.0799 +50007TIP3 H160084 1.314 8.756 19.747 0.7015 -1.8623 -2.4609 +50007TIP3 H260085 1.211 8.646 19.763 1.0222 -2.1320 -2.2041 +50008TIP3 OH260086 11.143 9.204 0.407 0.1363 0.2080 -0.2597 +50008TIP3 H160087 11.218 9.229 0.354 0.4674 0.0198 0.1147 +50008TIP3 H260088 11.143 9.267 0.479 2.1590 -1.9363 1.7997 +50009TIP3 OH260089 4.544 9.949 22.105 0.8551 -0.3024 -0.6263 +50009TIP3 H160090 4.496 9.935 22.187 -1.5805 1.1971 -1.6706 +50009TIP3 H260091 4.502 9.890 22.043 0.6007 0.7628 -1.4862 +50010TIP3 OH260092 8.881 11.361 18.531 0.1970 0.0038 0.8232 +50010TIP3 H160093 8.827 11.285 18.549 2.1460 -1.6461 0.0490 +50010TIP3 H260094 8.858 11.387 18.442 -0.0259 -0.0493 0.8659 +50011TIP3 OH260095 11.422 1.829 1.929 -0.4204 -0.2027 -0.0364 +50011TIP3 H160096 11.391 1.912 1.964 1.4079 -0.4319 2.3972 +50011TIP3 H260097 11.515 1.827 1.949 -0.1469 -2.2955 -1.1711 +50012TIP3 OH260098 10.098 8.177 22.396 0.1547 0.2424 0.0832 +50012TIP3 H160099 10.036 8.189 22.469 0.2646 0.4494 0.1439 +50012TIP3 H260100 10.089 8.257 22.344 0.1061 0.1121 -0.1081 +50013TIP3 OH260101 7.444 6.437 2.098 -0.0972 0.4773 0.5393 +50013TIP3 H160102 7.464 6.433 2.191 -0.5287 0.0668 0.6201 +50013TIP3 H260103 7.460 6.528 2.074 -0.8528 0.8081 1.2240 +50014TIP3 OH260104 9.055 9.595 2.713 -0.3740 0.2197 0.3002 +50014TIP3 H160105 9.053 9.533 2.786 1.5412 -0.4611 -0.1760 +50014TIP3 H260106 9.010 9.550 2.642 0.7076 -0.5144 0.0616 +50015TIP3 OH260107 0.889 8.107 20.590 0.4346 0.1657 0.2471 +50015TIP3 H160108 0.922 8.114 20.501 -0.4215 -1.5324 -0.2508 +50015TIP3 H260109 0.947 8.162 20.642 0.3824 1.9467 -1.4816 +50016TIP3 OH260110 9.131 7.709 22.223 -0.0119 0.1679 -0.4174 +50016TIP3 H160111 9.071 7.691 22.295 -0.2061 -2.1761 -1.0992 +50016TIP3 H260112 9.218 7.686 22.257 -0.2791 -2.6016 -1.3410 +50017TIP3 OH260113 7.458 6.908 20.028 0.2497 -0.1092 -0.1605 +50017TIP3 H160114 7.385 6.938 20.083 -0.1002 -1.3310 0.0875 +50017TIP3 H260115 7.536 6.947 20.068 -0.2956 1.8331 -0.8638 +50018TIP3 OH260116 5.795 11.106 1.210 0.1941 -0.0722 0.4681 +50018TIP3 H160117 5.756 11.151 1.286 -3.3896 -1.4164 -0.3513 +50018TIP3 H260118 5.812 11.017 1.240 1.0762 0.0380 0.3214 +50019TIP3 OH260119 0.378 0.979 1.602 0.0182 -0.0580 -0.1967 +50019TIP3 H160120 0.333 0.896 1.584 2.7444 -1.8278 0.4683 +50019TIP3 H260121 0.364 0.994 1.695 -0.8734 0.5148 -0.4148 +50020TIP3 OH260122 2.803 6.842 1.467 0.1649 0.1423 -0.0744 +50020TIP3 H160123 2.734 6.777 1.483 -1.3002 1.8738 0.9546 +50020TIP3 H260124 2.806 6.850 1.372 1.1488 -2.1814 -0.2990 +50021TIP3 OH260125 4.050 6.248 18.738 0.7531 -0.4180 0.1023 +50021TIP3 H160126 3.954 6.257 18.732 0.8121 -0.2299 -0.8081 +50021TIP3 H260127 4.083 6.315 18.678 1.4204 -1.2313 -0.4619 +50022TIP3 OH260128 6.046 0.090 21.839 -0.1825 -0.7880 -0.1642 +50022TIP3 H160129 5.986 0.081 21.913 2.0198 -0.5691 1.7374 +50022TIP3 H260130 6.097 0.168 21.859 1.2583 -1.3998 -1.3242 +50023TIP3 OH260131 0.028 1.670 3.020 0.0100 -0.0011 -0.0742 +50023TIP3 H160132 0.031 1.765 3.020 2.1128 0.0043 1.4322 +50023TIP3 H260133 0.054 1.645 2.931 -0.1033 0.8279 -0.3483 +50024TIP3 OH260134 7.544 6.680 2.046 0.0638 0.0534 -0.1529 +50024TIP3 H160135 7.529 6.773 2.025 -3.0314 0.3928 2.7392 +50024TIP3 H260136 7.628 6.679 2.092 0.7084 1.2126 -1.2577 +50025TIP3 OH260137 9.617 1.019 20.052 0.4754 -0.2305 0.6360 +50025TIP3 H160138 9.611 1.114 20.050 -1.3622 -0.1818 3.1874 +50025TIP3 H260139 9.590 0.991 19.964 -0.2976 1.5592 0.2626 +50026TIP3 OH260140 3.362 9.835 1.289 0.2396 0.0277 0.0200 +50026TIP3 H160141 3.270 9.847 1.314 0.2436 -0.6286 0.3762 +50026TIP3 H260142 3.358 9.807 1.197 -0.0551 -2.0224 0.6191 +50027TIP3 OH260143 1.148 2.098 20.232 -0.5307 -0.4282 -0.2558 +50027TIP3 H160144 1.117 2.037 20.298 1.1406 -2.1194 -0.9380 +50027TIP3 H260145 1.211 2.154 20.278 -0.2241 -0.8586 -0.1450 +50028TIP3 OH260146 11.232 0.347 19.867 -0.4062 0.0801 0.0213 +50028TIP3 H160147 11.268 0.334 19.779 0.7921 -2.4014 0.7933 +50028TIP3 H260148 11.137 0.338 19.855 -0.4718 1.8950 -1.2898 +50029TIP3 OH260149 4.885 2.677 21.067 -0.2447 -0.5409 0.6594 +50029TIP3 H160150 4.833 2.599 21.089 -2.1323 0.7512 1.0772 +50029TIP3 H260151 4.869 2.737 21.140 0.6323 0.4919 0.0254 +50030TIP3 OH260152 5.314 2.601 0.317 -0.0265 0.2494 0.4643 +50030TIP3 H160153 5.273 2.684 0.292 -0.7578 -0.0348 0.7009 +50030TIP3 H260154 5.366 2.622 0.394 -0.9791 0.3000 1.1067 +50031TIP3 OH260155 1.908 7.375 2.191 -0.7526 0.1118 -0.0357 +50031TIP3 H160156 1.900 7.467 2.215 1.3441 -0.1278 1.8601 +50031TIP3 H260157 1.817 7.345 2.182 -1.5691 1.7141 2.0078 +50032TIP3 OH260158 0.285 0.162 20.765 0.5517 0.1484 0.2202 +50032TIP3 H160159 0.280 0.132 20.675 -0.6896 -0.3011 0.4096 +50032TIP3 H260160 0.377 0.185 20.779 0.3637 2.6445 -1.9144 +50033TIP3 OH260161 11.569 11.248 19.737 0.1075 0.1109 0.1461 +50033TIP3 H160162 11.495 11.242 19.798 -1.2259 -0.0340 -1.3996 +50033TIP3 H260163 11.578 11.341 19.718 -0.1945 0.0697 -0.2289 +50034TIP3 OH260164 1.109 0.577 0.384 -0.0468 0.1083 0.2996 +50034TIP3 H160165 1.058 0.534 0.453 0.6526 0.7087 1.2186 +50034TIP3 H260166 1.118 0.667 0.413 -0.1272 0.4957 -0.8208 +50035TIP3 OH260167 8.695 1.524 22.449 0.2143 0.4678 0.3525 +50035TIP3 H160168 8.719 1.433 22.463 -1.1936 -0.0564 -0.4750 +50035TIP3 H260169 8.778 1.571 22.453 0.9872 -0.8630 0.5999 +50036TIP3 OH260170 9.332 9.347 20.047 0.0193 0.0656 0.2332 +50036TIP3 H160171 9.322 9.292 20.125 -1.0197 -0.0181 0.0574 +50036TIP3 H260172 9.242 9.360 20.015 0.4774 -0.9229 -1.6434 +50037TIP3 OH260173 4.212 4.024 2.405 -0.0623 0.4468 -0.1890 +50037TIP3 H160174 4.206 4.044 2.312 1.4385 1.6422 -0.0632 +50037TIP3 H260175 4.220 4.109 2.448 4.0883 -0.1072 0.5731 +50038TIP3 OH260176 11.206 8.261 21.781 0.3590 0.3580 -0.1545 +50038TIP3 H160177 11.134 8.278 21.720 0.6781 -0.7967 -0.8924 +50038TIP3 H260178 11.203 8.167 21.795 0.3526 0.5871 1.5817 +50039TIP3 OH260179 5.511 0.902 1.693 0.3834 0.2764 0.5090 +50039TIP3 H160180 5.486 0.834 1.756 0.1920 1.1276 1.3664 +50039TIP3 H260181 5.500 0.860 1.608 0.6653 -0.9016 1.0366 +50040TIP3 OH260182 3.112 0.196 21.002 -0.1356 -0.0885 -0.2400 +50040TIP3 H160183 3.115 0.101 21.014 -1.1666 -0.4467 -2.3711 +50040TIP3 H260184 3.048 0.226 21.067 1.0017 -0.6567 1.2070 +50041TIP3 OH260185 2.955 10.649 22.183 0.6223 -0.5411 -0.4309 +50041TIP3 H160186 3.021 10.650 22.253 0.8172 -0.2702 -0.6191 +50041TIP3 H260187 2.880 10.605 22.223 0.9466 -0.9372 -0.2441 +50042TIP3 OH260188 7.291 1.300 3.456 0.3566 0.0299 -0.2930 +50042TIP3 H160189 7.360 1.363 3.435 0.1771 -0.3001 -2.0368 +50042TIP3 H260190 7.337 1.225 3.493 0.9438 -0.1128 -1.2695 +50043TIP3 OH260191 3.345 4.781 20.198 -0.6079 -0.4701 -0.0771 +50043TIP3 H160192 3.416 4.718 20.202 -0.5098 -0.4335 -1.0251 +50043TIP3 H260193 3.265 4.729 20.208 -0.4646 -0.5136 0.9586 +50044TIP3 OH260194 3.552 7.877 0.638 0.0466 0.0452 -0.1572 +50044TIP3 H160195 3.491 7.863 0.565 0.0837 0.5114 -0.2851 +50044TIP3 H260196 3.618 7.937 0.603 0.4136 -0.2187 0.0736 +50045TIP3 OH260197 5.032 5.769 0.240 0.1846 0.2676 0.2302 +50045TIP3 H160198 5.081 5.831 0.294 -0.3120 0.8317 0.0440 +50045TIP3 H260199 5.090 5.747 0.168 -0.0581 1.4185 -0.3316 +50046TIP3 OH260200 10.823 5.039 4.120 0.0302 0.1434 -0.4079 +50046TIP3 H160201 10.780 4.988 4.188 -1.4946 1.7640 -0.0902 +50046TIP3 H260202 10.914 5.047 4.149 -0.1315 -0.8446 0.4090 +50047TIP3 OH260203 1.809 9.783 1.484 -0.5122 -0.6039 0.2379 +50047TIP3 H160204 1.723 9.817 1.459 -1.0338 -0.7879 1.6770 +50047TIP3 H260205 1.867 9.809 1.413 -1.2031 1.9344 0.4881 +50048TIP3 OH260206 9.389 4.445 3.642 0.1472 -0.2032 -1.0619 +50048TIP3 H160207 9.392 4.350 3.652 -1.4053 -0.1972 -0.3841 +50048TIP3 H260208 9.328 4.460 3.570 0.5225 0.2802 -1.2835 +50049TIP3 OH260209 10.035 6.748 22.335 0.8051 -0.1887 -0.4566 +50049TIP3 H160210 10.100 6.728 22.267 0.1277 0.3637 -1.2662 +50049TIP3 H260211 10.057 6.836 22.364 0.6464 -0.1533 -0.4476 +50050TIP3 OH260212 3.637 5.888 2.469 -0.4848 -0.1872 0.2549 +50050TIP3 H160213 3.609 5.866 2.380 0.6623 0.7619 -0.3584 +50050TIP3 H260214 3.559 5.872 2.522 -1.9349 1.4269 -1.2514 +50051TIP3 OH260215 5.372 8.100 20.666 0.7163 0.1832 0.3405 +50051TIP3 H160216 5.323 8.045 20.606 0.0931 1.8792 -0.8036 +50051TIP3 H260217 5.433 8.148 20.609 1.8588 0.0200 1.4007 +50052TIP3 OH260218 4.181 5.688 20.882 0.0748 -0.0412 -0.1505 +50052TIP3 H160219 4.237 5.762 20.905 1.0228 0.0739 -2.5470 +50052TIP3 H260220 4.095 5.726 20.867 -0.3170 0.0177 1.9550 +50053TIP3 OH260221 5.219 4.568 20.786 0.3018 -0.0245 -0.3915 +50053TIP3 H160222 5.279 4.598 20.718 -1.8179 1.7448 -1.6136 +50053TIP3 H260223 5.154 4.516 20.738 -0.3725 -0.0479 0.5383 +50054TIP3 OH260224 4.676 10.745 2.669 0.1510 -0.3943 0.4534 +50054TIP3 H160225 4.704 10.816 2.726 0.8501 -1.4832 1.5279 +50054TIP3 H260226 4.757 10.717 2.625 -0.6302 1.5724 -2.5265 +50055TIP3 OH260227 3.753 9.924 18.414 0.0640 -0.2741 -0.4127 +50055TIP3 H160228 3.765 9.833 18.439 -0.1118 -0.4433 -0.9264 +50055TIP3 H260229 3.672 9.925 18.362 0.7172 -0.0507 -1.4692 +50056TIP3 OH260230 2.317 0.983 21.131 0.3107 -0.2634 0.5475 +50056TIP3 H160231 2.238 0.981 21.185 0.9698 -2.9741 1.5956 +50056TIP3 H260232 2.301 0.918 21.063 1.4373 -0.5115 0.5035 +50057TIP3 OH260233 1.665 0.841 18.976 0.1991 -0.3636 -0.0139 +50057TIP3 H160234 1.635 0.932 18.984 -2.2810 -0.9902 -1.2671 +50057TIP3 H260235 1.681 0.830 18.882 0.2892 -1.2774 0.1020 +50058TIP3 OH260236 10.389 5.012 19.751 0.2063 0.2742 0.3044 +50058TIP3 H160237 10.465 4.954 19.753 -0.0511 -0.2600 -2.2685 +50058TIP3 H260238 10.426 5.099 19.736 0.3494 -0.2679 -3.3528 +50059TIP3 OH260239 9.005 0.881 20.167 0.0059 0.3628 0.0474 +50059TIP3 H160240 9.085 0.934 20.165 0.4863 -0.3453 -2.3197 +50059TIP3 H260241 8.942 0.931 20.115 0.0594 -0.7230 -1.0986 +50060TIP3 OH260242 11.160 2.217 22.260 -0.3751 -0.5123 -0.3408 +50060TIP3 H160243 11.133 2.308 22.276 -0.2595 -0.3984 -0.7977 +50060TIP3 H260244 11.093 2.165 22.305 0.3894 -0.1974 1.2659 +50061TIP3 OH260245 8.141 0.742 20.345 0.4895 0.0258 -0.1687 +50061TIP3 H160246 8.104 0.654 20.349 0.4822 0.0779 2.2528 +50061TIP3 H260247 8.224 0.735 20.393 0.5048 1.3239 0.0276 +50062TIP3 OH260248 9.764 2.257 21.287 0.0723 0.2204 0.1164 +50062TIP3 H160249 9.777 2.223 21.375 -0.7209 1.0901 0.5899 +50062TIP3 H260250 9.851 2.256 21.247 0.1752 -1.7506 0.3073 +50063TIP3 OH260251 11.243 7.794 21.643 0.2665 0.4270 0.3602 +50063TIP3 H160252 11.149 7.810 21.633 -0.2357 -2.4966 -0.6010 +50063TIP3 H260253 11.282 7.833 21.564 -0.8335 -2.3462 -1.7226 +50064TIP3 OH260254 8.639 4.726 2.280 -1.0726 -0.1601 -0.4569 +50064TIP3 H160255 8.630 4.818 2.255 -0.0397 -0.0365 -0.4049 +50064TIP3 H260256 8.687 4.728 2.363 -1.4399 -0.7264 -0.2208 +50065TIP3 OH260257 0.626 2.440 18.732 -0.8718 -0.7247 0.6093 +50065TIP3 H160258 0.625 2.464 18.639 0.9234 0.0132 0.7365 +50065TIP3 H260259 0.560 2.372 18.740 -0.1628 -1.7623 -1.4931 +50066TIP3 OH260260 3.813 4.425 21.387 0.4193 0.8945 0.4648 +50066TIP3 H160261 3.761 4.344 21.391 0.3798 0.9469 1.0636 +50066TIP3 H260262 3.782 4.470 21.308 2.5674 -1.1074 -1.7066 +50067TIP3 OH260263 0.294 4.143 2.865 -0.6948 0.2093 0.0345 +50067TIP3 H160264 0.256 4.163 2.951 -0.9841 -1.2638 0.2835 +50067TIP3 H260265 0.365 4.082 2.884 -2.2807 -2.0877 -0.8857 +50068TIP3 OH260266 2.628 8.089 21.927 -0.0076 -0.5663 0.0433 +50068TIP3 H160267 2.539 8.101 21.892 0.6657 -0.0478 -1.5923 +50068TIP3 H260268 2.685 8.098 21.850 1.5223 -0.0714 1.1877 +50069TIP3 OH260269 11.381 10.452 3.693 0.3266 -0.5281 -0.3685 +50069TIP3 H160270 11.292 10.420 3.701 0.6081 -1.2067 0.1436 +50069TIP3 H260271 11.374 10.548 3.700 -0.3940 -0.5527 -0.7342 +50070TIP3 OH260272 2.833 5.588 22.119 0.3793 -0.2327 -0.1946 +50070TIP3 H160273 2.863 5.593 22.029 -0.4278 -0.5173 -0.4922 +50070TIP3 H260274 2.848 5.497 22.145 -0.3221 -0.4079 -0.3872 +50071TIP3 OH260275 5.841 8.596 1.112 -0.3956 -0.4121 -0.1187 +50071TIP3 H160276 5.768 8.553 1.158 -0.5603 -1.2902 -1.1620 +50071TIP3 H260277 5.919 8.552 1.145 -0.3493 0.2264 0.6685 +50072TIP3 OH260278 5.816 4.391 2.690 0.4042 -0.1178 0.0215 +50072TIP3 H160279 5.834 4.395 2.596 0.1984 -1.8883 -0.1354 +50072TIP3 H260280 5.902 4.399 2.730 0.5488 0.1923 -0.3389 +50073TIP3 OH260281 7.786 6.687 20.174 0.1220 0.1255 -0.4594 +50073TIP3 H160282 7.694 6.709 20.161 -0.0152 -0.1492 0.0193 +50073TIP3 H260283 7.834 6.761 20.138 -0.3071 0.6348 0.0036 +50074TIP3 OH260284 0.972 9.813 0.805 0.1305 -0.2742 0.1511 +50074TIP3 H160285 0.960 9.794 0.898 2.1158 -3.8387 -0.1551 +50074TIP3 H260286 1.064 9.796 0.788 -0.3462 -0.6661 -2.6441 +50075TIP3 OH260287 2.993 7.042 0.628 0.4694 0.5776 0.0403 +50075TIP3 H160288 2.910 6.996 0.615 -0.0287 1.1124 1.2128 +50075TIP3 H260289 3.010 7.084 0.544 0.9709 -1.7493 -1.0965 +50076TIP3 OH260290 1.095 7.699 0.425 -0.0980 0.1474 0.2602 +50076TIP3 H160291 1.075 7.621 0.373 -0.3331 1.0374 -1.0253 +50076TIP3 H260292 1.088 7.772 0.363 0.6149 1.1503 1.3162 +50077TIP3 OH260293 0.778 6.022 20.975 0.0357 -0.1833 0.3393 +50077TIP3 H160294 0.726 5.992 21.050 0.8464 -1.4432 0.4307 +50077TIP3 H260295 0.716 6.027 20.903 -0.8844 1.6159 1.1920 +50078TIP3 OH260296 5.649 9.972 2.331 0.5217 -0.3668 0.3320 +50078TIP3 H160297 5.659 9.959 2.426 -0.0061 1.7652 0.7234 +50078TIP3 H260298 5.587 9.904 2.304 0.6039 -0.9388 1.5143 +50079TIP3 OH260299 2.586 1.769 18.451 0.5679 -0.1414 0.2722 +50079TIP3 H160300 2.548 1.692 18.410 0.0742 0.7689 -1.0713 +50079TIP3 H260301 2.537 1.843 18.414 0.3271 0.7831 2.2732 +50080TIP3 OH260302 3.804 1.853 21.299 0.4520 -0.2510 -0.1945 +50080TIP3 H160303 3.852 1.771 21.309 0.3858 -0.3938 -0.9720 +50080TIP3 H260304 3.769 1.850 21.210 -0.2887 0.2292 0.0662 +50081TIP3 OH260305 1.810 3.859 20.231 0.1202 -0.1021 -0.0791 +50081TIP3 H160306 1.717 3.864 20.211 0.0339 -1.9806 -0.3355 +50081TIP3 H260307 1.852 3.843 20.147 0.5823 -0.1805 0.1646 +50082TIP3 OH260308 6.458 10.228 18.985 0.1019 -0.3738 0.2039 +50082TIP3 H160309 6.373 10.245 19.025 0.3466 0.0550 0.5423 +50082TIP3 H260310 6.515 10.297 19.018 0.3104 -0.0047 -0.8819 +50083TIP3 OH260311 3.127 10.325 19.335 -0.1263 -0.2773 -0.3016 +50083TIP3 H160312 3.045 10.366 19.362 -0.4881 -1.5037 0.5419 +50083TIP3 H260313 3.159 10.281 19.414 0.6030 -1.0223 -0.9967 +50084TIP3 OH260314 4.433 11.139 18.774 -0.0871 -0.2162 -0.2017 +50084TIP3 H160315 4.488 11.096 18.708 0.9761 -1.0329 1.1414 +50084TIP3 H260316 4.384 11.068 18.814 0.8631 -0.0877 1.2904 +50085TIP3 OH260317 10.930 1.059 3.161 -0.6327 -0.3818 0.1018 +50085TIP3 H160318 10.999 0.998 3.135 0.3759 0.7669 0.0261 +50085TIP3 H260319 10.857 1.002 3.187 -0.3557 -1.6058 -1.6273 +50086TIP3 OH260320 6.051 6.766 21.573 0.1842 0.4865 0.0013 +50086TIP3 H160321 6.127 6.741 21.626 -0.8474 -0.2340 1.2129 +50086TIP3 H260322 6.046 6.699 21.505 1.2672 1.1728 -0.7833 +50087TIP3 OH260323 7.460 10.877 -0.008 -0.0801 -0.5885 -0.4654 +50087TIP3 H160324 7.456 10.969 0.017 0.3985 -0.7640 0.2899 +50087TIP3 H260325 7.381 10.838 0.029 0.6859 -0.8739 0.9392 +50088TIP3 OH260326 2.075 0.623 0.099 0.4089 0.0419 0.1337 +50088TIP3 H160327 2.100 0.558 0.164 1.4528 0.1329 -0.1601 +50088TIP3 H260328 2.043 0.571 0.025 -1.1808 -0.0525 0.8429 +50089TIP3 OH260329 7.331 2.201 1.368 0.4546 0.6028 -0.1182 +50089TIP3 H160330 7.344 2.124 1.424 -0.1065 -0.4908 -1.4243 +50089TIP3 H260331 7.418 2.224 1.338 0.5782 0.1196 -0.1485 +50090TIP3 OH260332 9.635 9.555 20.489 -0.3937 -0.3703 0.2579 +50090TIP3 H160333 9.652 9.629 20.431 -0.2115 -0.2014 0.5253 +50090TIP3 H260334 9.708 9.555 20.551 0.0212 -1.2335 -0.2071 +50091TIP3 OH260335 9.226 2.643 19.499 0.1461 -0.4589 0.3457 +50091TIP3 H160336 9.176 2.707 19.549 -0.0139 -1.1190 1.0419 +50091TIP3 H260337 9.282 2.696 19.442 -3.2928 0.4046 -2.6186 +50092TIP3 OH260338 7.656 8.478 19.147 0.4455 -0.5496 -0.5751 +50092TIP3 H160339 7.574 8.461 19.192 1.1168 -0.9881 0.5377 +50092TIP3 H260340 7.656 8.572 19.129 -0.1257 -0.4816 -0.2244 +50093TIP3 OH260341 4.255 3.657 1.870 -0.2625 0.2298 0.3854 +50093TIP3 H160342 4.289 3.569 1.853 -0.0803 0.3246 0.2500 +50093TIP3 H260343 4.161 3.645 1.881 -0.1947 -0.0324 0.7252 +50094TIP3 OH260344 3.441 9.663 19.765 0.0955 0.2373 0.0474 +50094TIP3 H160345 3.355 9.620 19.773 0.0341 0.5659 1.5395 +50094TIP3 H260346 3.420 9.757 19.761 0.3728 0.3362 0.7054 +50095TIP3 OH260347 5.302 3.911 2.324 -0.9218 -0.3540 -0.3806 +50095TIP3 H160348 5.250 3.986 2.353 -0.3672 -0.4456 0.9022 +50095TIP3 H260349 5.275 3.839 2.380 0.0988 -0.5709 -0.1392 +50096TIP3 OH260350 1.156 8.215 1.809 -0.1896 0.7447 0.3674 +50096TIP3 H160351 1.103 8.239 1.885 -1.6255 -1.9061 0.3284 +50096TIP3 H260352 1.191 8.129 1.830 0.4041 0.4783 -1.4957 +50097TIP3 OH260353 9.294 10.118 18.340 -0.7055 0.2732 -0.7939 +50097TIP3 H160354 9.369 10.073 18.380 -1.4046 0.4483 0.7485 +50097TIP3 H260355 9.272 10.064 18.264 0.1999 -0.4647 -0.5489 +50098TIP3 OH260356 4.738 2.759 1.210 -0.5239 0.1832 -0.5689 +50098TIP3 H160357 4.733 2.702 1.133 -1.2191 0.0471 -0.4283 +50098TIP3 H260358 4.831 2.776 1.222 -0.3548 -0.4840 -0.9398 +50099TIP3 OH260359 3.403 5.164 0.898 -0.8923 0.0987 -0.2174 +50099TIP3 H160360 3.495 5.190 0.896 -0.6102 -0.9030 -1.0298 +50099TIP3 H260361 3.387 5.125 0.812 -1.0985 -2.8898 1.0311 +50100TIP3 OH260362 1.171 10.131 3.395 0.1170 -0.3635 -0.2005 +50100TIP3 H160363 1.157 10.075 3.472 1.9420 -0.0393 0.4285 +50100TIP3 H260364 1.175 10.070 3.322 1.3921 -1.0241 0.3881 +50101TIP3 OH260365 0.696 6.211 13.720 -0.1102 -0.3250 -0.2412 +50101TIP3 H160366 0.746 6.217 13.638 -1.5659 -2.3399 -1.3578 +50101TIP3 H260367 0.763 6.200 13.788 1.0865 0.4555 -1.2469 +50102TIP3 OH260368 7.236 9.245 21.082 0.4787 -0.0459 -0.0066 +50102TIP3 H160369 7.197 9.158 21.092 -0.7377 0.5552 0.6780 +50102TIP3 H260370 7.330 9.229 21.079 0.2411 -1.4571 -0.7567 +50103TIP3 OH260371 7.597 11.240 20.070 0.2290 0.2921 0.1953 +50103TIP3 H160372 7.609 11.335 20.069 0.9646 0.2121 1.0467 +50103TIP3 H260373 7.642 11.210 19.992 -2.0542 0.8483 -1.4486 +50104TIP3 OH260374 7.642 11.173 0.244 -0.0582 -0.5612 -0.2516 +50104TIP3 H160375 7.686 11.088 0.243 1.0764 -0.0103 -0.8975 +50104TIP3 H260376 7.701 11.229 0.295 -0.6233 -0.0874 -0.1171 +50105TIP3 OH260377 4.009 5.636 0.933 -0.2121 0.1166 -0.0962 +50105TIP3 H160378 4.052 5.713 0.896 -1.1886 0.6200 -0.1996 +50105TIP3 H260379 3.998 5.577 0.859 0.9994 -0.3706 0.0744 +50106TIP3 OH260380 2.744 5.875 9.243 0.4532 0.1939 0.0858 +50106TIP3 H160381 2.834 5.851 9.268 0.2429 -0.4725 0.2248 +50106TIP3 H260382 2.751 5.965 9.214 1.0540 0.3765 0.7494 +50107TIP3 OH260383 7.015 8.652 0.407 -0.2762 -0.9007 0.0136 +50107TIP3 H160384 6.943 8.715 0.396 -0.3246 -0.6045 1.7646 +50107TIP3 H260385 7.021 8.608 0.322 -0.5400 1.1422 -1.1346 +50108TIP3 OH260386 11.305 8.348 19.736 0.3579 -0.0041 0.1587 +50108TIP3 H160387 11.291 8.255 19.754 0.6440 0.0129 0.4852 +50108TIP3 H260388 11.391 8.367 19.772 0.4684 0.2990 -0.2556 +50109TIP3 OH260389 2.179 6.311 1.491 0.1897 0.0297 -0.4357 +50109TIP3 H160390 2.241 6.290 1.421 -1.2748 2.7281 -2.7715 +50109TIP3 H260391 2.168 6.406 1.484 -2.1891 -0.0038 1.6283 +50110TIP3 OH260392 9.094 2.074 20.348 0.0958 -0.4760 -0.1303 +50110TIP3 H160393 9.114 2.109 20.435 0.5657 -0.1765 -0.3569 +50110TIP3 H260394 9.152 1.999 20.338 -0.3708 -0.8696 0.0431 +50111TIP3 OH260395 5.945 4.463 19.378 -0.1523 -0.3570 0.4724 +50111TIP3 H160396 5.867 4.492 19.425 1.8738 1.0445 3.2608 +50111TIP3 H260397 5.979 4.543 19.336 -0.4110 -1.0422 -1.0989 +50112TIP3 OH260398 4.795 6.818 20.640 -0.6597 -0.0688 -0.1394 +50112TIP3 H160399 4.791 6.727 20.671 -1.7275 0.4398 1.3646 +50112TIP3 H260400 4.837 6.866 20.712 -2.3866 1.0199 0.2122 +50113TIP3 OH260401 7.539 7.429 0.746 0.1406 -0.0722 -0.0017 +50113TIP3 H160402 7.547 7.486 0.822 1.7924 0.8340 -0.7952 +50113TIP3 H260403 7.445 7.422 0.731 -0.2541 -0.4898 2.2362 +50114TIP3 OH260404 3.387 2.701 19.770 -0.2126 0.1982 -0.0063 +50114TIP3 H160405 3.409 2.794 19.768 -1.0084 0.3883 -1.4245 +50114TIP3 H260406 3.396 2.672 19.679 -1.5476 -0.7215 0.1209 +50115TIP3 OH260407 3.937 8.807 20.309 -0.4727 0.7571 -0.5755 +50115TIP3 H160408 3.932 8.903 20.302 0.6396 0.8738 -0.0545 +50115TIP3 H260409 4.017 8.791 20.359 0.1439 -0.5022 -1.9013 +50116TIP3 OH260410 0.460 3.365 22.015 -0.0265 0.0551 0.7123 +50116TIP3 H160411 0.501 3.335 22.096 2.0061 -0.8176 -0.5366 +50116TIP3 H260412 0.523 3.428 21.979 0.3111 -1.3598 -1.3162 +50117TIP3 OH260413 0.679 2.760 20.695 -0.2404 -0.1020 0.1827 +50117TIP3 H160414 0.642 2.825 20.754 -0.4381 0.2010 -0.2718 +50117TIP3 H260415 0.771 2.752 20.724 -0.5206 -0.5116 1.0048 +50118TIP3 OH260416 11.185 2.290 20.211 -0.1959 -0.2086 0.4126 +50118TIP3 H160417 11.209 2.265 20.300 0.2470 0.2796 0.4367 +50118TIP3 H260418 11.127 2.365 20.222 -1.4183 -1.1089 0.3362 +50119TIP3 OH260419 10.796 6.444 18.935 -0.1205 0.2408 0.3680 +50119TIP3 H160420 10.874 6.456 18.988 -0.1059 -0.6600 0.5641 +50119TIP3 H260421 10.812 6.496 18.856 0.1149 1.0900 0.9674 +50120TIP3 OH260422 8.189 3.342 22.468 0.2879 0.0629 0.6570 +50120TIP3 H160423 8.234 3.424 22.487 -0.6486 1.0964 -1.2376 +50120TIP3 H260424 8.259 3.278 22.459 1.2989 1.2736 -0.5599 +50121TIP3 OH260425 1.711 7.642 0.675 -0.1314 0.7316 0.0466 +50121TIP3 H160426 1.630 7.666 0.629 -1.4023 0.7383 2.1725 +50121TIP3 H260427 1.699 7.677 0.764 -0.8548 -4.8903 2.5583 +50122TIP3 OH260428 0.033 2.791 19.830 -0.3708 -0.1557 -0.3558 +50122TIP3 H160429 -0.059 2.767 19.830 -1.2270 2.7353 -1.2169 +50122TIP3 H260430 0.054 2.805 19.923 -1.0207 -0.1193 -0.2144 +50123TIP3 OH260431 2.907 10.737 21.219 -0.2609 -0.0759 0.5607 +50123TIP3 H160432 2.986 10.735 21.273 -0.4952 -1.4063 0.8951 +50123TIP3 H260433 2.933 10.786 21.141 0.3349 1.1165 1.4742 +50124TIP3 OH260434 4.728 1.861 0.716 0.8113 0.4520 -0.8082 +50124TIP3 H160435 4.696 1.951 0.715 -1.8397 -0.3914 -2.4692 +50124TIP3 H260436 4.649 1.808 0.729 2.0340 -1.6983 -1.6836 +50125TIP3 OH260437 0.744 5.969 19.145 0.2465 -0.3147 0.1275 +50125TIP3 H160438 0.679 5.939 19.082 0.2063 -1.1253 0.5491 +50125TIP3 H260439 0.730 6.064 19.150 0.1242 -0.2679 -0.9272 +50126TIP3 OH260440 3.259 10.913 20.268 -0.5900 -0.1501 0.0924 +50126TIP3 H160441 3.336 10.969 20.257 -0.8861 0.0576 -1.1504 +50126TIP3 H260442 3.203 10.936 20.194 -0.5888 -2.2944 -0.6473 +50127TIP3 OH260443 0.075 4.758 22.435 -0.0564 0.7106 0.7091 +50127TIP3 H160444 0.126 4.828 22.474 1.0837 0.6006 -0.4987 +50127TIP3 H260445 0.011 4.803 22.379 0.6459 0.8260 -0.0316 +50128TIP3 OH260446 3.759 10.989 21.517 0.2312 0.6857 0.2570 +50128TIP3 H160447 3.740 10.971 21.425 1.8978 -0.2924 0.0576 +50128TIP3 H260448 3.727 10.913 21.564 1.6344 0.0013 0.1579 +50129TIP3 OH260449 8.760 6.167 2.008 -0.2382 -0.1301 0.2818 +50129TIP3 H160450 8.785 6.128 2.092 0.5935 0.4770 0.3212 +50129TIP3 H260451 8.767 6.261 2.022 2.5458 -0.0086 -1.2052 +50130TIP3 OH260452 0.418 11.504 22.277 -0.3795 0.4891 -0.4380 +50130TIP3 H160453 0.498 11.485 22.327 -1.1799 1.1539 1.1782 +50130TIP3 H260454 0.389 11.418 22.247 -0.0510 -0.0063 0.5811 +50131TIP3 OH260455 8.902 6.830 20.913 0.3833 -0.2690 -0.5057 +50131TIP3 H160456 8.980 6.855 20.864 -0.6064 -0.2301 -2.1136 +50131TIP3 H260457 8.866 6.913 20.945 1.4933 -0.3505 1.1276 +50132TIP3 OH260458 4.229 10.133 2.692 0.5890 0.2087 -0.2694 +50132TIP3 H160459 4.321 10.119 2.715 0.7543 1.1850 -0.2908 +50132TIP3 H260460 4.205 10.214 2.737 -0.0541 0.3483 -0.8370 +50133TIP3 OH260461 1.692 0.948 18.211 -0.2578 0.4453 0.6323 +50133TIP3 H160462 1.681 0.941 18.116 -0.3271 -0.7234 0.7143 +50133TIP3 H260463 1.694 0.857 18.242 1.2031 0.7685 1.5824 +50134TIP3 OH260464 8.572 8.904 1.902 -0.1632 -0.4555 -0.2012 +50134TIP3 H160465 8.623 8.983 1.885 -2.4401 1.1012 -0.2671 +50134TIP3 H260466 8.626 8.854 1.963 1.1317 1.4089 0.2848 +50135TIP3 OH260467 3.645 2.301 18.765 0.0809 0.0848 -0.1047 +50135TIP3 H160468 3.639 2.208 18.744 0.3512 -0.1210 0.6618 +50135TIP3 H260469 3.734 2.312 18.800 -0.6833 0.1436 1.9593 +50136TIP3 OH260470 10.179 0.053 19.828 -0.6555 0.5405 -0.6607 +50136TIP3 H160471 10.226 0.133 19.850 0.4423 0.1374 -1.4416 +50136TIP3 H260472 10.205 0.033 19.739 -0.3866 -1.0380 -0.2692 +50137TIP3 OH260473 2.359 4.180 1.173 0.3961 -0.4836 0.5862 +50137TIP3 H160474 2.409 4.144 1.100 -0.2815 1.9127 -1.1858 +50137TIP3 H260475 2.294 4.113 1.194 0.3791 -1.0838 -1.2702 +50138TIP3 OH260476 4.367 6.915 2.914 0.0110 -0.7996 0.3701 +50138TIP3 H160477 4.386 6.821 2.916 1.2667 -0.5645 0.3696 +50138TIP3 H260478 4.285 6.924 2.962 -1.1065 -2.0994 -1.1994 +50139TIP3 OH260479 7.245 7.487 1.651 -0.0560 0.2687 -0.8707 +50139TIP3 H160480 7.311 7.556 1.654 0.3802 -0.1398 -0.8374 +50139TIP3 H260481 7.161 7.533 1.652 0.2282 0.7959 -0.9251 +50140TIP3 OH260482 9.529 4.814 21.246 -0.0270 0.1126 0.3536 +50140TIP3 H160483 9.490 4.750 21.187 -0.4067 0.4178 0.2622 +50140TIP3 H260484 9.552 4.887 21.189 -2.7123 1.5009 0.8513 +50141TIP3 OH260485 0.915 5.074 19.318 -0.6071 0.0055 0.0474 +50141TIP3 H160486 0.974 5.148 19.332 1.3623 -0.9526 -2.3937 +50141TIP3 H260487 0.879 5.087 19.231 -2.4832 -0.5047 0.7002 +50142TIP3 OH260488 6.755 0.135 20.051 -0.2223 -0.0658 0.5418 +50142TIP3 H160489 6.833 0.100 20.007 0.4822 -1.2244 2.5741 +50142TIP3 H260490 6.732 0.213 20.000 1.6115 -0.3034 -0.7575 +50143TIP3 OH260491 6.232 11.419 22.216 -0.3212 0.3420 0.1372 +50143TIP3 H160492 6.285 11.383 22.287 -0.6001 0.3618 0.3584 +50143TIP3 H260493 6.156 11.360 22.212 -0.8950 1.0307 0.6524 +50144TIP3 OH260494 4.166 2.779 1.711 0.1329 -0.0760 0.1455 +50144TIP3 H160495 4.117 2.804 1.633 0.5464 -0.3494 -0.2076 +50144TIP3 H260496 4.113 2.811 1.784 -1.3124 -1.5925 -0.1609 +50145TIP3 OH260497 3.079 5.337 19.649 0.2466 -0.1590 -0.0610 +50145TIP3 H160498 3.102 5.298 19.733 -4.2098 -1.8283 0.6760 +50145TIP3 H260499 3.118 5.424 19.651 2.2311 -0.9934 2.6702 +50146TIP3 OH260500 6.652 2.477 1.048 -0.1999 0.0057 0.1154 +50146TIP3 H160501 6.567 2.443 1.076 -0.0044 -1.3672 -0.8410 +50146TIP3 H260502 6.703 2.482 1.129 -0.0068 -2.7774 0.2839 +50147TIP3 OH260503 0.851 7.098 0.400 0.4907 -0.3040 -0.2265 +50147TIP3 H160504 0.887 7.152 0.330 -0.7815 1.4873 0.4261 +50147TIP3 H260505 0.794 7.035 0.355 0.8363 -0.1394 -0.9035 +50148TIP3 OH260506 5.578 7.425 0.211 -0.5103 0.4673 0.3505 +50148TIP3 H160507 5.672 7.407 0.210 -0.4704 0.4779 -1.9930 +50148TIP3 H260508 5.567 7.497 0.273 0.8859 -0.0727 1.2666 +50149TIP3 OH260509 1.603 2.155 1.066 -0.4028 0.1483 -0.7957 +50149TIP3 H160510 1.691 2.159 1.028 1.1057 2.2710 2.4654 +50149TIP3 H260511 1.605 2.077 1.122 0.4059 1.4667 1.1446 +50150TIP3 OH260512 1.305 2.239 20.976 0.6032 0.1708 -0.3140 +50150TIP3 H160513 1.387 2.249 21.026 0.1121 -0.1991 0.5899 +50150TIP3 H260514 1.239 2.283 21.030 0.1239 0.1032 -0.8401 +50151TIP3 OH260515 0.174 3.605 2.539 0.5351 0.0680 0.2842 +50151TIP3 H160516 0.168 3.647 2.453 -2.3117 -1.2841 -0.2727 +50151TIP3 H260517 0.147 3.514 2.524 -0.0565 -0.2059 2.6177 +50152TIP3 OH260518 2.611 9.328 2.552 -0.1741 0.2844 -0.2580 +50152TIP3 H160519 2.544 9.333 2.620 0.2085 0.5358 0.1078 +50152TIP3 H260520 2.603 9.411 2.504 -0.2342 0.2455 -0.3132 +50153TIP3 OH260521 0.975 11.382 19.667 -0.4586 -0.2959 -0.6845 +50153TIP3 H160522 0.956 11.288 19.668 -0.0671 -0.3769 -0.1915 +50153TIP3 H260523 0.937 11.414 19.749 0.0362 -0.1602 -0.5022 +50154TIP3 OH260524 3.366 9.495 3.676 -0.0804 0.3674 0.0586 +50154TIP3 H160525 3.396 9.585 3.670 -0.0340 0.5589 2.4135 +50154TIP3 H260526 3.273 9.502 3.694 -0.5172 -0.1485 -1.7326 +50155TIP3 OH260527 11.557 0.789 2.562 0.0526 0.2880 0.2700 +50155TIP3 H160528 11.488 0.854 2.573 0.5747 0.9112 -0.0550 +50155TIP3 H260529 11.588 0.770 2.650 -1.5871 -1.1876 0.5794 +50156TIP3 OH260530 0.830 5.838 2.823 -0.2651 -0.1865 -0.6053 +50156TIP3 H160531 0.839 5.887 2.741 1.2120 -0.8694 -0.8860 +50156TIP3 H260532 0.846 5.747 2.798 0.7198 -0.3398 0.5321 +50157TIP3 OH260533 4.210 4.043 1.851 -0.5933 -0.1046 -0.6232 +50157TIP3 H160534 4.289 4.057 1.799 0.3070 -0.9566 0.4614 +50157TIP3 H260535 4.162 3.975 1.804 -2.3427 2.5264 -3.0104 +50158TIP3 OH260536 0.637 11.241 19.636 -0.0717 0.5048 -0.1294 +50158TIP3 H160537 0.678 11.178 19.577 -0.2420 -0.0895 0.3778 +50158TIP3 H260538 0.655 11.207 19.724 -0.8799 0.7197 0.1254 +50159TIP3 OH260539 9.396 1.181 0.371 0.3204 0.0057 0.2081 +50159TIP3 H160540 9.359 1.230 0.298 -1.8109 -1.1559 0.3937 +50159TIP3 H260541 9.487 1.167 0.348 -0.2067 -0.0543 -2.0992 +50160TIP3 OH260542 2.818 11.005 0.146 -0.0371 0.2899 -0.2973 +50160TIP3 H160543 2.836 11.064 0.219 -0.5392 -0.9698 0.8965 +50160TIP3 H260544 2.723 11.004 0.140 -0.0523 -0.7215 -0.0081 +50161TIP3 OH260545 6.344 1.940 0.407 -0.2318 0.3376 0.0035 +50161TIP3 H160546 6.413 1.974 0.464 0.4770 0.0796 -0.6863 +50161TIP3 H260547 6.368 1.849 0.392 -1.0879 0.0495 0.2872 +50162TIP3 OH260548 7.581 8.995 0.325 0.1255 0.3886 -0.8120 +50162TIP3 H160549 7.594 9.077 0.373 1.0247 -0.0549 -0.2606 +50162TIP3 H260550 7.593 9.019 0.233 2.6717 0.5072 -0.5171 +50163TIP3 OH260551 9.849 5.621 20.970 -1.1190 -0.5318 -0.0812 +50163TIP3 H160552 9.909 5.614 20.895 -0.4783 -0.5600 0.4255 +50163TIP3 H260553 9.906 5.623 21.046 -1.7451 0.0535 0.3844 +50164TIP3 OH260554 2.770 1.218 20.470 0.2742 0.1691 -0.0222 +50164TIP3 H160555 2.811 1.213 20.556 -0.5452 1.5803 0.4960 +50164TIP3 H260556 2.705 1.148 20.470 1.4913 -1.0024 -0.2158 +50165TIP3 OH260557 1.771 4.890 19.483 -0.0303 0.3082 0.5795 +50165TIP3 H160558 1.826 4.966 19.462 -1.9342 1.6568 0.2730 +50165TIP3 H260559 1.686 4.927 19.507 -0.7028 -1.6876 1.5078 +50166TIP3 OH260560 3.686 0.951 2.011 -0.2570 -0.8366 -0.2363 +50166TIP3 H160561 3.661 0.921 1.923 1.8734 -1.9626 -0.5220 +50166TIP3 H260562 3.610 0.932 2.066 -1.2346 -1.0835 -1.6271 +50167TIP3 OH260563 5.844 5.265 1.201 0.5984 -0.5572 -0.8128 +50167TIP3 H160564 5.900 5.198 1.242 0.4771 0.2998 0.8554 +50167TIP3 H260565 5.755 5.240 1.226 0.4681 -0.3267 -1.0454 +50168TIP3 OH260566 11.185 3.107 20.500 -0.1548 0.1044 0.7293 +50168TIP3 H160567 11.148 3.169 20.563 -0.2580 0.3059 0.4718 +50168TIP3 H260568 11.131 3.117 20.421 -0.2241 -0.3733 0.7124 +50169TIP3 OH260569 4.708 2.566 2.951 -0.0681 -0.3985 0.6280 +50169TIP3 H160570 4.622 2.554 2.910 1.0925 -1.6869 -1.5921 +50169TIP3 H260571 4.737 2.478 2.973 0.9498 -0.0308 0.7977 +50170TIP3 OH260572 6.458 6.313 3.419 0.2417 0.2515 0.2002 +50170TIP3 H160573 6.473 6.236 3.364 -1.6854 -0.7670 1.0094 +50170TIP3 H260574 6.528 6.310 3.485 -1.1610 -2.2961 1.7438 +50171TIP3 OH260575 3.519 6.041 1.589 -0.4074 0.3761 -0.0092 +50171TIP3 H160576 3.474 5.985 1.526 2.7848 -2.3922 -0.1212 +50171TIP3 H260577 3.554 6.114 1.537 -1.5633 0.5693 -0.5415 +50172TIP3 OH260578 3.014 0.080 3.237 0.5005 0.3077 -0.3738 +50172TIP3 H160579 2.980 0.169 3.244 1.1091 0.4677 0.9269 +50172TIP3 H260580 3.080 0.074 3.306 0.1619 -1.2938 -0.1415 +50173TIP3 OH260581 5.577 2.587 20.643 0.6876 0.7099 0.2360 +50173TIP3 H160582 5.514 2.594 20.572 -0.4535 -1.0284 1.0045 +50173TIP3 H260583 5.618 2.674 20.648 -0.5117 1.4036 -1.3077 +50174TIP3 OH260584 2.750 7.189 20.900 0.0417 0.5211 -0.6918 +50174TIP3 H160585 2.695 7.130 20.952 -2.1492 2.1615 -0.9639 +50174TIP3 H260586 2.708 7.191 20.814 -0.0788 2.5569 -0.6324 +50175TIP3 OH260587 5.585 3.508 1.388 0.1047 0.2343 -0.5339 +50175TIP3 H160588 5.677 3.524 1.370 -0.3983 2.0618 -1.7611 +50175TIP3 H260589 5.556 3.585 1.437 -0.8376 -0.2024 -0.3784 +50176TIP3 OH260590 1.037 2.782 19.649 0.1298 0.2098 0.1503 +50176TIP3 H160591 1.064 2.807 19.560 0.1858 0.8725 0.3421 +50176TIP3 H260592 0.989 2.700 19.639 1.6546 -0.6643 -0.2874 +50177TIP3 OH260593 7.875 8.315 2.635 -0.1123 0.2662 -0.5823 +50177TIP3 H160594 7.900 8.293 2.545 0.8632 -2.6363 0.2901 +50177TIP3 H260595 7.954 8.353 2.673 0.9545 -2.4772 0.1770 +50178TIP3 OH260596 0.223 6.387 3.027 -0.4259 0.1704 0.0012 +50178TIP3 H160597 0.319 6.396 3.028 -0.0603 -2.8072 0.9818 +50178TIP3 H260598 0.199 6.405 2.936 1.2762 -0.6146 -0.6582 +50179TIP3 OH260599 4.848 10.910 22.382 0.5413 -0.2376 0.2269 +50179TIP3 H160600 4.885 10.994 22.408 2.2020 -0.9819 0.4123 +50179TIP3 H260601 4.913 10.873 22.321 -1.3482 -0.3035 -1.8618 +50180TIP3 OH260602 0.488 5.972 20.332 0.1231 0.1336 0.3024 +50180TIP3 H160603 0.532 5.966 20.248 1.5654 2.7199 0.7618 +50180TIP3 H260604 0.559 5.981 20.396 -0.9702 1.4999 1.4015 +50181TIP3 OH260605 3.652 11.384 20.314 0.0695 -0.1534 0.7221 +50181TIP3 H160606 3.654 11.397 20.409 0.3500 -1.8335 0.9723 +50181TIP3 H260607 3.741 11.361 20.291 0.4131 1.9187 -0.2609 +50182TIP3 OH260608 4.384 6.820 1.808 -0.0695 0.5021 -0.9221 +50182TIP3 H160609 4.301 6.779 1.831 -0.4082 0.8330 -1.5241 +50182TIP3 H260610 4.426 6.756 1.749 -0.1734 0.6088 -1.1112 +50183TIP3 OH260611 6.168 11.148 1.924 0.0576 0.2259 -0.0312 +50183TIP3 H160612 6.180 11.087 1.997 1.1064 1.6598 1.0491 +50183TIP3 H260613 6.249 11.142 1.873 -0.2963 -0.0980 -0.5626 +50184TIP3 OH260614 1.519 3.870 20.221 -0.0791 -0.2798 -0.4133 +50184TIP3 H160615 1.494 3.779 20.240 1.0823 -0.5163 0.0732 +50184TIP3 H260616 1.483 3.886 20.133 -2.1362 -0.4785 0.3366 +50185TIP3 OH260617 2.463 6.099 22.018 0.2290 -0.2219 -0.0637 +50185TIP3 H160618 2.465 6.006 21.998 0.2922 0.1816 -2.1534 +50185TIP3 H260619 2.387 6.109 22.077 -0.3789 -1.4437 -0.6050 +50186TIP3 OH260620 9.042 5.113 -0.001 0.1958 -0.1407 -0.2966 +50186TIP3 H160621 9.105 5.086 0.065 0.7005 -0.2818 -0.8306 +50186TIP3 H260622 9.078 5.194 -0.037 0.9003 -1.0247 -1.6881 +50187TIP3 OH260623 1.184 1.982 20.910 0.4420 -0.4040 -0.4247 +50187TIP3 H160624 1.230 2.065 20.899 2.4430 -1.4854 -0.7232 +50187TIP3 H260625 1.236 1.919 20.860 -0.8770 -1.9006 -0.0010 +50188TIP3 OH260626 6.833 4.843 10.836 0.3690 -0.2593 -0.1322 +50188TIP3 H160627 6.780 4.837 10.756 1.0613 1.0211 -0.7189 +50188TIP3 H260628 6.921 4.862 10.805 0.6651 0.1872 0.9276 +50189TIP3 OH260629 5.765 9.122 20.274 -0.0424 0.2583 -0.1621 +50189TIP3 H160630 5.849 9.134 20.319 1.0631 -0.1634 -1.9950 +50189TIP3 H260631 5.769 9.183 20.200 -2.1301 1.4989 0.6577 +50190TIP3 OH260632 9.107 0.371 21.394 0.2208 -0.5280 -0.1109 +50190TIP3 H160633 9.069 0.459 21.406 0.3364 -0.6638 1.4723 +50190TIP3 H260634 9.074 0.342 21.309 -2.1076 -0.0671 0.5674 +50191TIP3 OH260635 4.991 5.755 19.344 0.0054 -0.0914 -0.6269 +50191TIP3 H160636 5.078 5.774 19.310 1.0601 -1.5741 1.0517 +50191TIP3 H260637 4.991 5.660 19.357 -0.9375 0.1559 1.6844 +50192TIP3 OH260638 5.356 5.518 20.760 -0.4152 0.2230 0.3632 +50192TIP3 H160639 5.383 5.462 20.833 -0.9470 0.9737 1.1641 +50192TIP3 H260640 5.281 5.473 20.721 -0.8967 0.4048 1.0583 +50193TIP3 OH260641 5.103 1.302 9.750 -0.0312 0.1492 0.4144 +50193TIP3 H160642 5.161 1.273 9.820 -1.8668 -2.2113 1.0791 +50193TIP3 H260643 5.097 1.227 9.691 -0.5804 1.1718 -0.8822 +50194TIP3 OH260644 1.877 8.896 3.491 0.3633 -0.2002 -0.5712 +50194TIP3 H160645 1.791 8.924 3.460 0.8846 0.1590 -1.7923 +50194TIP3 H260646 1.937 8.927 3.423 1.4445 -0.5087 0.2243 +50195TIP3 OH260647 8.331 0.025 20.855 0.5913 0.1017 0.1449 +50195TIP3 H160648 8.251 0.040 20.804 0.4278 -0.0809 0.3464 +50195TIP3 H260649 8.313 -0.054 20.906 1.0158 -0.1133 -0.0331 +50196TIP3 OH260650 2.663 5.478 1.521 -0.0084 0.1002 -0.0191 +50196TIP3 H160651 2.572 5.505 1.510 -0.2453 -1.0033 -1.0129 +50196TIP3 H260652 2.664 5.434 1.606 -0.5767 -0.5032 -0.3118 +50197TIP3 OH260653 4.241 2.738 21.121 -0.1811 0.2529 -0.2357 +50197TIP3 H160654 4.326 2.768 21.089 -0.5265 1.1800 -0.2935 +50197TIP3 H260655 4.253 2.731 21.216 0.5902 -1.6942 -0.4316 +50198TIP3 OH260656 5.928 8.404 21.788 0.5214 0.3179 0.2785 +50198TIP3 H160657 5.914 8.359 21.705 0.6293 3.6684 -1.7210 +50198TIP3 H260658 5.865 8.364 21.848 -0.1664 -1.6179 -1.6114 +50199TIP3 OH260659 4.382 1.415 3.519 -0.3372 -0.0843 -0.2342 +50199TIP3 H160660 4.345 1.407 3.606 1.6479 -1.4610 0.5639 +50199TIP3 H260661 4.341 1.345 3.468 1.0322 -1.6006 0.6400 +50200TIP3 OH260662 7.937 1.708 21.623 0.6135 0.0183 0.1539 +50200TIP3 H160663 7.861 1.651 21.634 -0.3446 1.3927 1.1404 +50200TIP3 H260664 7.982 1.705 21.707 -0.5784 2.1800 0.9527 +50201TIP3 OH260665 9.793 1.133 19.176 -0.0972 -0.2676 0.1247 +50201TIP3 H160666 9.859 1.086 19.125 0.3764 0.3842 0.1361 +50201TIP3 H260667 9.796 1.222 19.143 -0.5678 -0.0967 0.5314 +50202TIP3 OH260668 2.572 9.544 1.378 -0.1550 0.1308 0.3774 +50202TIP3 H160669 2.481 9.549 1.348 -1.0345 -2.8024 2.1876 +50202TIP3 H260670 2.595 9.451 1.371 2.4903 0.6738 0.6649 +50203TIP3 OH260671 4.135 0.143 18.983 0.0950 -0.3323 -0.3536 +50203TIP3 H160672 4.212 0.097 19.017 0.5098 0.2062 -0.5540 +50203TIP3 H260673 4.170 0.204 18.918 -0.2932 1.2124 0.8217 +50204TIP3 OH260674 10.674 5.645 1.728 -1.3071 -0.6887 -0.3856 +50204TIP3 H160675 10.767 5.665 1.718 -1.5613 -0.4801 -2.9995 +50204TIP3 H260676 10.661 5.568 1.673 -2.4210 -1.6490 1.1559 +50205TIP3 OH260677 10.818 0.349 19.796 -0.1251 -0.0565 0.1987 +50205TIP3 H160678 10.761 0.347 19.872 -0.6499 1.5406 -0.1003 +50205TIP3 H260679 10.780 0.286 19.735 -0.2222 -0.6786 0.8964 +50206TIP3 OH260680 2.676 6.900 19.466 -0.2405 0.2054 -0.7109 +50206TIP3 H160681 2.676 6.848 19.386 -1.1197 -0.4462 -0.3089 +50206TIP3 H260682 2.713 6.984 19.441 0.3539 -0.3134 -1.5840 +50207TIP3 OH260683 4.255 10.948 18.871 -0.2021 0.0749 -0.2983 +50207TIP3 H160684 4.165 10.969 18.896 0.2549 0.4290 1.1180 +50207TIP3 H260685 4.246 10.879 18.804 -1.4931 -0.6387 0.5703 +50208TIP3 OH260686 7.500 11.353 0.386 -0.1887 0.3204 0.0744 +50208TIP3 H160687 7.466 11.417 0.324 1.2534 0.3123 -0.7635 +50208TIP3 H260688 7.536 11.282 0.332 -2.3852 -1.6207 0.9707 +50209TIP3 OH260689 1.979 9.397 20.311 0.3794 0.7641 0.1806 +50209TIP3 H160690 1.961 9.490 20.323 1.4607 0.8084 1.8776 +50209TIP3 H260691 2.075 9.391 20.312 0.3693 -0.1974 -1.5454 +50210TIP3 OH260692 11.533 6.814 0.915 0.0832 0.0252 -0.8665 +50210TIP3 H160693 11.627 6.827 0.899 0.3888 -0.1561 0.5927 +50210TIP3 H260694 11.510 6.885 0.976 -0.6900 -0.0519 -1.0635 +50211TIP3 OH260695 7.790 7.824 22.380 -0.1926 0.1743 -0.1199 +50211TIP3 H160696 7.749 7.908 22.396 -0.8910 -0.5424 2.1499 +50211TIP3 H260697 7.883 7.844 22.369 -0.1682 1.1604 1.5971 +50212TIP3 OH260698 3.430 9.811 3.110 0.0083 -0.2096 0.6930 +50212TIP3 H160699 3.475 9.895 3.114 0.5397 -0.4138 -0.6170 +50212TIP3 H260700 3.493 9.749 3.147 0.2552 -0.2707 0.1815 +50213TIP3 OH260701 5.155 7.212 0.382 0.0182 -0.4154 -0.1513 +50213TIP3 H160702 5.144 7.117 0.375 -0.3821 -0.5864 2.0563 +50213TIP3 H260703 5.123 7.246 0.298 2.7009 -2.3371 -2.1415 +50214TIP3 OH260704 1.481 7.373 0.625 -0.0585 -0.4411 0.0211 +50214TIP3 H160705 1.500 7.301 0.566 1.2588 0.7291 -1.0656 +50214TIP3 H260706 1.459 7.446 0.568 0.3987 0.4910 0.9967 +50215TIP3 OH260707 5.819 7.647 17.551 -0.2068 -0.4350 0.4940 +50215TIP3 H160708 5.877 7.582 17.592 -0.1780 -1.5204 -1.2053 +50215TIP3 H260709 5.810 7.715 17.618 4.7529 0.9286 0.2078 +50216TIP3 OH260710 5.267 6.925 1.710 -0.1974 -0.2914 -0.2095 +50216TIP3 H160711 5.342 6.982 1.727 -0.4784 0.3070 -0.9659 +50216TIP3 H260712 5.223 6.918 1.795 -1.4627 2.5018 -0.5287 +50217TIP3 OH260713 0.283 4.991 22.382 0.2971 -0.5597 0.4474 +50217TIP3 H160714 0.297 4.986 22.287 -0.5720 -0.8314 0.3181 +50217TIP3 H260715 0.212 5.054 22.392 -0.3018 -1.2706 0.8329 +50218TIP3 OH260716 1.565 4.366 1.500 0.1459 0.3199 0.3497 +50218TIP3 H160717 1.502 4.353 1.429 -0.6615 -0.0276 1.1231 +50218TIP3 H260718 1.517 4.413 1.568 1.2402 1.7007 0.2222 +50219TIP3 OH260719 10.089 10.491 19.540 -0.4957 0.5028 -0.5920 +50219TIP3 H160720 10.058 10.415 19.589 -0.0500 0.2248 -0.7305 +50219TIP3 H260721 10.088 10.563 19.604 0.9381 -0.0508 0.0934 +50220TIP3 OH260722 2.265 6.022 20.300 -0.8378 0.1470 -0.0871 +50220TIP3 H160723 2.229 6.085 20.237 -1.3909 0.3159 0.3808 +50220TIP3 H260724 2.279 6.074 20.379 0.8625 0.1696 -0.3788 +50221TIP3 OH260725 0.594 8.743 0.261 -0.5785 0.1194 -0.3473 +50221TIP3 H160726 0.612 8.683 0.189 0.0390 -3.3898 2.4087 +50221TIP3 H260727 0.500 8.757 0.258 -0.7287 -0.9615 -1.1550 +50222TIP3 OH260728 9.860 1.360 20.017 -0.3118 0.2996 -0.3427 +50222TIP3 H160729 9.939 1.315 20.048 0.4955 -1.0592 -3.8611 +50222TIP3 H260730 9.882 1.453 20.021 1.5973 -0.0457 -1.3315 +50223TIP3 OH260731 2.209 10.601 19.209 0.3298 -0.2233 0.4419 +50223TIP3 H160732 2.239 10.579 19.297 -0.8850 -0.4622 0.8235 +50223TIP3 H260733 2.155 10.526 19.183 0.6230 -0.1238 -0.4834 +50224TIP3 OH260734 0.451 6.123 1.400 -0.1281 0.2343 0.0098 +50224TIP3 H160735 0.541 6.120 1.368 0.1387 0.1811 0.7429 +50224TIP3 H260736 0.417 6.034 1.385 -0.4631 0.5726 -1.3653 +50225TIP3 OH260737 0.453 11.269 21.145 0.4213 -0.4262 0.3348 +50225TIP3 H160738 0.388 11.322 21.191 1.1277 -1.7651 3.1544 +50225TIP3 H260739 0.517 11.332 21.112 -0.4854 0.6825 0.6437 +50226TIP3 OH260740 8.471 1.563 1.920 -0.0748 -0.4523 -0.6660 +50226TIP3 H160741 8.557 1.544 1.959 0.6854 1.8254 -1.1032 +50226TIP3 H260742 8.487 1.634 1.859 -2.4759 0.8917 0.1246 +50227TIP3 OH260743 1.566 10.101 21.020 -0.2720 0.3113 0.0928 +50227TIP3 H160744 1.481 10.106 21.064 -0.4511 0.8150 -0.2948 +50227TIP3 H260745 1.588 10.008 21.020 -0.3339 0.2776 1.1067 +50228TIP3 OH260746 1.426 2.657 20.245 0.1866 -0.0761 -0.2323 +50228TIP3 H160747 1.516 2.627 20.233 0.2223 0.2926 -0.9902 +50228TIP3 H260748 1.431 2.752 20.234 -0.1647 0.0365 0.5722 +50229TIP3 OH260749 6.003 3.499 20.091 -0.5037 0.1774 -0.3656 +50229TIP3 H160750 5.958 3.514 20.174 0.3051 -1.0939 0.3342 +50229TIP3 H260751 6.079 3.558 20.094 -1.5561 1.6388 -1.1390 +50230TIP3 OH260752 2.129 5.045 2.188 0.3966 0.1816 0.0047 +50230TIP3 H160753 2.079 4.982 2.137 0.1961 0.3337 0.0128 +50230TIP3 H260754 2.219 5.011 2.188 0.5457 0.5481 -1.0538 +50231TIP3 OH260755 2.291 10.547 22.147 0.1619 0.2405 0.1929 +50231TIP3 H160756 2.263 10.593 22.068 -0.2792 -0.6932 -0.2042 +50231TIP3 H260757 2.213 10.504 22.179 0.5917 -0.3291 0.4916 +50232TIP3 OH260758 6.389 11.520 2.106 0.2609 0.3010 -0.7916 +50232TIP3 H160759 6.428 11.527 2.019 1.3805 -1.4713 -0.4938 +50232TIP3 H260760 6.312 11.466 2.093 0.8209 -0.5645 -0.6042 +50233TIP3 OH260761 2.927 7.862 1.768 0.1904 -0.2900 0.7332 +50233TIP3 H160762 2.909 7.801 1.840 -2.3198 2.2890 2.5145 +50233TIP3 H260763 2.986 7.927 1.807 -0.4293 0.6170 0.1655 +50234TIP3 OH260764 8.793 5.111 0.596 -0.7449 0.2983 0.3904 +50234TIP3 H160765 8.844 5.116 0.515 -0.7309 -2.3381 0.1643 +50234TIP3 H260766 8.859 5.107 0.665 -0.7552 3.0022 0.6500 +50235TIP3 OH260767 2.835 5.345 0.764 -0.2477 0.1019 -0.1631 +50235TIP3 H160768 2.822 5.390 0.848 -1.3700 -0.5637 0.0323 +50235TIP3 H260769 2.869 5.259 0.789 0.7677 0.3962 -0.4784 +50236TIP3 OH260770 10.431 4.441 2.260 -0.4177 -0.5143 0.4440 +50236TIP3 H160771 10.481 4.521 2.278 0.1255 -1.2417 2.5044 +50236TIP3 H260772 10.367 4.437 2.332 -1.2172 -1.3433 -0.2876 +50237TIP3 OH260773 5.462 10.011 19.124 -0.2615 0.0095 0.2946 +50237TIP3 H160774 5.462 9.926 19.168 1.1581 0.0008 0.3217 +50237TIP3 H260775 5.381 10.053 19.152 -1.8734 -1.9984 -1.0539 +50238TIP3 OH260776 9.600 6.898 22.432 0.0218 -0.0550 -0.6039 +50238TIP3 H160777 9.530 6.963 22.429 -0.2541 -0.3309 -0.1993 +50238TIP3 H260778 9.663 6.928 22.366 -0.2918 0.4038 -0.7016 +50239TIP3 OH260779 10.484 2.007 0.798 -0.3055 -0.1447 0.4917 +50239TIP3 H160780 10.562 1.956 0.778 0.0311 -0.0689 1.5570 +50239TIP3 H260781 10.411 1.951 0.769 0.1336 0.1452 -1.2995 +50240TIP3 OH260782 4.638 7.153 0.353 -0.4854 -0.2476 0.2964 +50240TIP3 H160783 4.611 7.220 0.415 0.5757 0.2853 0.2150 +50240TIP3 H260784 4.560 7.134 0.301 -1.3216 -0.5040 1.5953 +50241TIP3 OH260785 0.072 3.078 0.803 0.3683 -0.4072 0.0913 +50241TIP3 H160786 0.167 3.065 0.807 0.4563 -0.0611 -0.7418 +50241TIP3 H260787 0.036 2.990 0.801 0.8333 -0.6178 -2.8957 +50242TIP3 OH260788 5.758 2.899 19.660 -0.6324 -0.2097 -0.2396 +50242TIP3 H160789 5.829 2.855 19.706 -0.6145 1.8603 1.8999 +50242TIP3 H260790 5.719 2.958 19.725 -3.5320 -0.3295 -1.6634 +50243TIP3 OH260791 6.747 9.334 21.808 0.0638 -0.6098 -0.7959 +50243TIP3 H160792 6.665 9.325 21.759 -1.3012 1.7635 0.8474 +50243TIP3 H260793 6.745 9.263 21.873 -0.3648 -0.9526 -1.1782 +50244TIP3 OH260794 7.470 11.423 19.503 -0.2076 0.3455 0.4345 +50244TIP3 H160795 7.435 11.464 19.423 0.9964 0.0887 -0.2436 +50244TIP3 H260796 7.392 11.402 19.554 -0.9444 2.1397 0.1529 +50245TIP3 OH260797 3.774 7.623 19.057 0.0538 0.1622 -0.1365 +50245TIP3 H160798 3.732 7.606 18.973 0.7657 -1.7279 -0.1681 +50245TIP3 H260799 3.841 7.554 19.064 2.1704 2.1571 0.5544 +50246TIP3 OH260800 10.471 7.846 1.948 0.2633 0.8166 -0.4820 +50246TIP3 H160801 10.532 7.897 1.894 1.4440 0.2853 0.3094 +50246TIP3 H260802 10.388 7.853 1.903 0.3283 3.5683 -0.3581 +50247TIP3 OH260803 3.012 11.494 20.891 0.2732 -0.1253 0.1094 +50247TIP3 H160804 2.986 11.479 20.801 2.2326 -0.8373 -0.3855 +50247TIP3 H260805 2.990 11.413 20.937 2.7942 -1.3321 -0.6362 +50248TIP3 OH260806 6.165 7.571 21.346 -0.5705 -0.0968 0.5308 +50248TIP3 H160807 6.171 7.476 21.357 0.4343 -0.0118 0.8869 +50248TIP3 H260808 6.078 7.594 21.379 -1.7551 -1.1423 -1.6762 +50249TIP3 OH260809 1.126 9.582 19.290 -0.2084 -0.0813 -0.1128 +50249TIP3 H160810 1.065 9.618 19.225 -0.1590 -1.7088 -1.1039 +50249TIP3 H260811 1.211 9.582 19.245 -0.3346 -2.0775 -0.4481 +50250TIP3 OH260812 7.831 2.850 20.215 0.3153 -0.2596 -0.1396 +50250TIP3 H160813 7.819 2.756 20.202 0.6708 -0.1778 -1.1835 +50250TIP3 H260814 7.922 2.866 20.190 0.9600 0.0220 2.1502 +50251TIP3 OH260815 1.528 10.117 20.335 0.3111 0.2481 0.0468 +50251TIP3 H160816 1.583 10.182 20.291 0.1136 -0.6632 -1.6365 +50251TIP3 H260817 1.586 10.079 20.402 0.4908 1.9549 0.9202 +50252TIP3 OH260818 6.683 3.197 21.950 -0.7340 -0.2570 -0.4784 +50252TIP3 H160819 6.631 3.178 22.028 0.5794 0.7144 0.6807 +50252TIP3 H260820 6.729 3.278 21.971 0.1574 -0.3272 -2.0166 +50253TIP3 OH260821 7.838 1.998 2.420 -0.0093 -0.0636 0.0767 +50253TIP3 H160822 7.902 1.927 2.421 0.7477 0.5843 -0.5800 +50253TIP3 H260823 7.890 2.077 2.436 -0.5278 0.5531 -1.1369 +50254TIP3 OH260824 6.562 10.844 1.163 -0.0182 0.0375 -0.2619 +50254TIP3 H160825 6.588 10.755 1.139 1.6970 0.1256 1.0259 +50254TIP3 H260826 6.525 10.835 1.251 -2.2954 0.2659 -1.1568 +50255TIP3 OH260827 10.440 8.873 21.989 0.0384 -0.2108 0.2827 +50255TIP3 H160828 10.499 8.929 21.939 -0.5747 -0.5599 -0.8789 +50255TIP3 H260829 10.464 8.784 21.964 0.3329 -0.4434 1.3351 +50256TIP3 OH260830 5.220 7.221 1.637 -0.3915 0.0183 0.1536 +50256TIP3 H160831 5.131 7.221 1.674 -0.4995 2.1996 0.0061 +50256TIP3 H260832 5.269 7.280 1.694 1.1393 -1.5578 0.5355 +50257TIP3 OH260833 1.532 1.271 2.499 0.2937 0.1542 -0.8577 +50257TIP3 H160834 1.478 1.258 2.578 0.6061 2.1807 -0.2589 +50257TIP3 H260835 1.622 1.255 2.529 0.2240 -1.5571 -1.4539 +50258TIP3 OH260836 1.168 6.761 21.568 0.4069 -0.2711 0.1734 +50258TIP3 H160837 1.149 6.834 21.509 0.2038 -0.2124 0.3084 +50258TIP3 H260838 1.143 6.683 21.518 0.5533 -0.2410 0.0565 +50259TIP3 OH260839 7.162 3.102 0.123 0.2213 -0.2019 0.3589 +50259TIP3 H160840 7.257 3.104 0.113 0.2713 -1.1515 0.5568 +50259TIP3 H260841 7.146 3.137 0.211 0.4879 -1.2890 0.8495 +50260TIP3 OH260842 8.556 11.171 1.057 -0.3401 0.0785 0.0638 +50260TIP3 H160843 8.499 11.150 0.983 -1.0973 -3.3910 1.4261 +50260TIP3 H260844 8.645 11.150 1.026 -0.6847 -1.6564 0.1411 +50261TIP3 OH260845 10.962 5.321 22.395 -0.5542 0.5989 -0.2603 +50261TIP3 H160846 10.909 5.385 22.443 -0.7353 -0.9975 1.8073 +50261TIP3 H260847 11.022 5.374 22.344 -0.6930 2.4587 1.3686 +50262TIP3 OH260848 7.546 5.975 22.200 -0.4603 -0.3587 -0.0708 +50262TIP3 H160849 7.454 5.961 22.223 -0.9263 0.3854 -1.3798 +50262TIP3 H260850 7.591 5.985 22.284 -2.1861 3.0828 0.6204 +50263TIP3 OH260851 9.477 5.556 18.937 -0.3638 0.0686 -0.2097 +50263TIP3 H160852 9.519 5.604 18.866 1.0011 -0.1220 0.4224 +50263TIP3 H260853 9.414 5.618 18.975 0.5100 0.9585 -0.1647 +50264TIP3 OH260854 0.390 6.499 0.186 0.3913 -0.0458 -0.2963 +50264TIP3 H160855 0.298 6.473 0.190 1.0889 -2.8016 0.5031 +50264TIP3 H260856 0.421 6.489 0.275 1.9414 -1.4267 -0.9309 +50265TIP3 OH260857 9.262 9.234 20.447 0.3949 -0.2553 -0.3352 +50265TIP3 H160858 9.222 9.320 20.461 -0.2257 -0.6683 0.5617 +50265TIP3 H260859 9.353 9.245 20.473 0.4877 0.2967 -0.8705 +50266TIP3 OH260860 6.151 2.959 21.187 -0.0520 -0.4107 -0.4104 +50266TIP3 H160861 6.110 2.909 21.258 -0.8745 0.7898 -0.0004 +50266TIP3 H260862 6.242 2.969 21.213 -0.4468 0.3903 0.7152 +50267TIP3 OH260863 2.392 5.086 0.012 -0.2575 0.0065 0.0667 +50267TIP3 H160864 2.412 5.125 -0.074 -0.1522 -0.9927 -0.3859 +50267TIP3 H260865 2.394 5.159 0.073 0.8245 0.5735 -0.6085 +50268TIP3 OH260866 3.703 9.627 21.627 0.0169 -0.0242 -0.6382 +50268TIP3 H160867 3.609 9.621 21.643 0.2105 -0.8419 0.2710 +50268TIP3 H260868 3.711 9.689 21.554 -1.0939 1.9405 0.7875 +50269TIP3 OH260869 5.335 1.147 22.276 -0.3625 -0.1377 1.1817 +50269TIP3 H160870 5.413 1.198 22.298 1.0818 -1.8231 0.2908 +50269TIP3 H260871 5.293 1.196 22.206 0.7084 0.0921 0.6763 +50270TIP3 OH260872 2.429 0.997 2.808 0.1473 -0.4239 -0.0731 +50270TIP3 H160873 2.380 1.028 2.884 -1.0838 0.0411 -1.0314 +50270TIP3 H260874 2.475 1.075 2.776 -0.0560 -0.4105 -0.3352 +50271TIP3 OH260875 3.274 2.476 21.577 -0.0484 -0.6542 0.8643 +50271TIP3 H160876 3.271 2.569 21.601 -1.0928 -0.6477 0.7678 +50271TIP3 H260877 3.252 2.476 21.483 -0.2389 -1.0084 0.9092 +50272TIP3 OH260878 6.390 3.473 21.618 0.1412 0.0404 -0.2980 +50272TIP3 H160879 6.341 3.392 21.603 1.6133 -1.3980 1.9797 +50272TIP3 H260880 6.433 3.490 21.534 -2.0300 -0.1482 -1.5356 +50273TIP3 OH260881 7.158 0.048 0.321 0.5444 -0.5389 0.3022 +50273TIP3 H160882 7.094 0.118 0.310 0.9691 -0.1558 0.2446 +50273TIP3 H260883 7.154 -0.001 0.239 -0.5962 -1.2938 0.7974 +50274TIP3 OH260884 0.688 4.085 22.364 -0.0121 0.3091 -0.0139 +50274TIP3 H160885 0.758 4.150 22.371 -0.4265 0.6614 1.3188 +50274TIP3 H260886 0.679 4.067 22.271 1.7332 0.3850 -0.2164 +50275TIP3 OH260887 2.072 11.294 14.738 -0.1685 -0.3825 -0.5269 +50275TIP3 H160888 2.147 11.236 14.732 0.2257 -0.0824 1.1698 +50275TIP3 H260889 2.006 11.253 14.683 0.9878 -1.0076 -1.5094 +50276TIP3 OH260890 6.688 9.893 0.379 -0.3677 -0.0321 -0.0733 +50276TIP3 H160891 6.707 9.965 0.319 0.0535 0.7886 1.0143 +50276TIP3 H260892 6.595 9.876 0.366 -0.9040 1.8859 0.8495 +50277TIP3 OH260893 4.773 3.245 0.388 0.0215 0.2760 0.5744 +50277TIP3 H160894 4.827 3.191 0.329 -2.3393 -0.6350 -0.9172 +50277TIP3 H260895 4.720 3.182 0.436 -1.0175 1.1685 0.6340 +50278TIP3 OH260896 4.398 1.468 21.474 -0.1927 0.3970 0.1959 +50278TIP3 H160897 4.491 1.485 21.488 -0.6968 2.4081 1.4115 +50278TIP3 H260898 4.392 1.443 21.382 1.6544 -0.8136 0.3551 +50279TIP3 OH260899 7.374 3.845 22.065 -0.5296 0.0620 0.4454 +50279TIP3 H160900 7.456 3.844 22.015 -0.7643 -0.8486 0.0517 +50279TIP3 H260901 7.395 3.802 22.148 -0.0065 2.0477 1.3990 +50280TIP3 OH260902 3.498 7.774 12.705 0.5009 -0.4441 -0.3802 +50280TIP3 H160903 3.404 7.772 12.683 0.4436 0.5213 -0.2398 +50280TIP3 H260904 3.541 7.743 12.625 0.0190 -1.9558 -0.0830 +50281TIP3 OH260905 8.496 8.175 19.074 -0.1308 -0.5718 0.4827 +50281TIP3 H160906 8.493 8.247 19.137 -1.8859 -0.1250 -0.0629 +50281TIP3 H260907 8.538 8.213 18.996 -1.7451 0.1215 -0.0792 +50282TIP3 OH260908 4.856 1.084 1.997 -0.2009 0.8520 0.1270 +50282TIP3 H160909 4.932 1.064 2.051 -0.6967 2.0528 1.3452 +50282TIP3 H260910 4.892 1.109 1.912 0.6540 -0.2098 0.1580 +50283TIP3 OH260911 8.288 2.464 0.101 0.4708 -0.3150 -0.3407 +50283TIP3 H160912 8.304 2.501 0.187 -0.3225 -0.3027 -0.1939 +50283TIP3 H260913 8.227 2.392 0.117 -3.1913 2.2857 -1.3191 +50284TIP3 OH260914 7.918 7.721 21.125 0.4750 0.1224 -0.0687 +50284TIP3 H160915 7.999 7.747 21.081 1.6700 2.1099 2.9015 +50284TIP3 H260916 7.901 7.632 21.094 2.5380 0.4494 -2.4704 +50285TIP3 OH260917 3.762 1.521 0.114 -0.2826 -0.3005 0.7096 +50285TIP3 H160918 3.840 1.478 0.149 0.0824 -1.1939 -1.0905 +50285TIP3 H260919 3.691 1.460 0.134 0.1173 -1.4388 -1.1370 +50286TIP3 OH260920 10.331 4.598 0.699 0.1709 0.2295 -0.0451 +50286TIP3 H160921 10.336 4.502 0.700 -1.4144 0.1358 0.1835 +50286TIP3 H260922 10.258 4.618 0.640 0.2306 1.2901 0.2214 +50287TIP3 OH260923 4.936 10.424 19.093 0.9298 0.1542 -0.0054 +50287TIP3 H160924 5.018 10.375 19.093 1.0020 0.2697 -0.2709 +50287TIP3 H260925 4.894 10.400 19.010 1.1134 0.7727 -0.2914 +50288TIP3 OH260926 11.394 9.625 19.185 -0.2327 -0.2680 -0.0756 +50288TIP3 H160927 11.367 9.575 19.108 -0.7400 -0.0296 -0.0517 +50288TIP3 H260928 11.463 9.572 19.225 1.5367 0.5506 -1.8331 +50289TIP3 OH260929 4.210 4.077 2.128 -0.5769 -0.8566 0.1311 +50289TIP3 H160930 4.211 4.076 2.033 1.1151 1.1465 0.0471 +50289TIP3 H260931 4.301 4.060 2.153 0.1021 3.0273 1.1203 +50290TIP3 OH260932 5.439 8.081 3.316 -0.3521 0.4506 0.4140 +50290TIP3 H160933 5.347 8.099 3.335 -0.0587 -0.3538 3.1578 +50290TIP3 H260934 5.487 8.133 3.382 1.1113 0.1271 -0.3530 +50291TIP3 OH260935 3.497 11.307 18.322 -0.2744 0.0842 -0.1962 +50291TIP3 H160936 3.445 11.378 18.286 -0.9789 -0.2814 0.0805 +50291TIP3 H260937 3.479 11.232 18.266 0.9421 0.2552 -0.8614 +50292TIP3 OH260938 5.990 11.257 20.235 -0.2481 -0.2194 -0.2966 +50292TIP3 H160939 6.070 11.269 20.184 0.8392 -1.4605 1.0106 +50292TIP3 H260940 5.924 11.311 20.191 1.1083 0.2341 -1.8548 +50293TIP3 OH260941 9.880 6.935 3.854 -0.3097 -0.3370 0.2544 +50293TIP3 H160942 9.926 6.859 3.890 0.1000 -0.3464 -0.2766 +50293TIP3 H260943 9.949 6.996 3.828 -0.6125 -0.0737 0.0494 +50294TIP3 OH260944 11.411 3.110 0.419 -0.2172 0.4566 -0.3412 +50294TIP3 H160945 11.485 3.124 0.477 -0.4328 1.9741 -0.3937 +50294TIP3 H260946 11.335 3.108 0.477 -0.1877 -0.9055 -0.3077 +50295TIP3 OH260947 1.065 6.054 0.956 -0.2619 0.2942 -0.2032 +50295TIP3 H160948 1.151 6.042 0.995 -0.9273 -2.6869 0.5624 +50295TIP3 H260949 1.083 6.090 0.869 1.8194 -1.0527 -0.3894 +50296TIP3 OH260950 3.553 5.250 19.913 0.0236 0.2070 0.4053 +50296TIP3 H160951 3.638 5.295 19.907 -0.6238 1.6018 1.1581 +50296TIP3 H260952 3.568 5.180 19.976 0.7027 0.2383 0.2934 +50297TIP3 OH260953 3.168 8.993 20.044 -0.3343 -0.0463 -0.2532 +50297TIP3 H160954 3.149 8.899 20.052 0.4739 -0.1139 1.3959 +50297TIP3 H260955 3.263 8.997 20.034 -0.4690 0.5757 -1.4415 +50298TIP3 OH260956 8.502 6.682 1.227 -0.1732 -0.2640 0.0321 +50298TIP3 H160957 8.545 6.695 1.142 -0.5568 -0.8523 -0.2590 +50298TIP3 H260958 8.413 6.713 1.213 0.2324 1.2893 0.7371 +50299TIP3 OH260959 7.782 4.446 20.839 0.4194 0.1554 -0.0489 +50299TIP3 H160960 7.876 4.439 20.856 0.8538 1.6417 -1.5744 +50299TIP3 H260961 7.742 4.381 20.897 2.3212 -0.0586 1.0940 +50300TIP3 OH260962 3.340 1.278 1.058 0.2372 -0.1939 -0.4606 +50300TIP3 H160963 3.354 1.306 1.149 0.6288 -0.9453 -0.2740 +50300TIP3 H260964 3.425 1.290 1.016 -0.0945 0.7207 -0.9033 +50301TIP3 OH260965 0.594 9.858 18.976 0.8516 -0.5498 0.1367 +50301TIP3 H160966 0.504 9.833 18.954 0.1153 1.6781 0.3877 +50301TIP3 H260967 0.588 9.892 19.065 1.9230 -0.1970 0.0776 +50302TIP3 OH260968 5.697 11.401 19.836 -0.5846 0.0983 -0.4728 +50302TIP3 H160969 5.726 11.440 19.754 -1.8776 -2.6143 -2.3789 +50302TIP3 H260970 5.605 11.427 19.844 -0.8508 -0.7450 -0.6396 +50303TIP3 OH260971 9.843 2.678 19.731 0.1039 -0.4932 0.1767 +50303TIP3 H160972 9.786 2.677 19.654 0.2158 -1.5748 0.0948 +50303TIP3 H260973 9.782 2.688 19.805 0.1347 2.9538 -0.0993 +50304TIP3 OH260974 1.868 7.852 20.756 0.3882 -0.5724 0.1975 +50304TIP3 H160975 1.792 7.910 20.751 0.1123 -0.9744 -0.4426 +50304TIP3 H260976 1.838 7.775 20.805 -0.8435 -2.4880 -3.2343 +50305TIP3 OH260977 6.752 0.473 18.467 -1.0525 0.4969 -0.2452 +50305TIP3 H160978 6.813 0.547 18.463 -0.9123 0.3973 0.0243 +50305TIP3 H260979 6.799 0.406 18.516 -0.8074 -0.1331 -1.3194 +50306TIP3 OH260980 8.543 0.145 20.258 0.1606 -0.2827 -0.5091 +50306TIP3 H160981 8.579 0.072 20.309 -0.5801 -0.3161 -0.0187 +50306TIP3 H260982 8.619 0.197 20.234 0.6563 -0.9886 -0.5025 +50307TIP3 OH260983 0.398 6.039 1.692 0.3883 0.5989 -0.0259 +50307TIP3 H160984 0.407 5.946 1.675 0.5884 0.7296 -0.6411 +50307TIP3 H260985 0.413 6.081 1.608 0.4887 1.2009 0.2845 +50308TIP3 OH260986 7.237 2.645 19.549 -0.0636 0.0105 -0.0982 +50308TIP3 H160987 7.189 2.570 19.514 -2.1356 -0.2237 2.8157 +50308TIP3 H260988 7.313 2.606 19.592 -1.9436 -0.8583 2.8041 +50309TIP3 OH260989 4.290 2.961 1.193 -0.1175 0.0253 -0.1155 +50309TIP3 H160990 4.321 2.980 1.105 1.8926 -0.5160 0.4145 +50309TIP3 H260991 4.285 2.865 1.197 0.4183 0.0097 0.5124 +50310TIP3 OH260992 9.873 5.363 3.196 0.0726 0.3126 -0.2970 +50310TIP3 H160993 9.893 5.449 3.161 0.5495 -0.0030 -0.8329 +50310TIP3 H260994 9.904 5.366 3.287 2.0012 0.0729 -0.8972 +50311TIP3 OH260995 2.361 4.981 20.072 -0.4616 -0.1851 -0.2662 +50311TIP3 H160996 2.391 4.939 20.153 0.6970 -0.6430 -0.9086 +50311TIP3 H260997 2.399 4.928 20.002 0.2060 1.3273 -1.1155 +50312TIP3 OH260998 6.067 9.347 20.817 -0.0175 -0.0129 -0.2792 +50312TIP3 H160999 6.077 9.254 20.796 -0.6616 -0.1287 -0.1123 +50312TIP3 H261000 5.973 9.364 20.802 -0.0116 0.4753 0.2305 +50313TIP3 OH261001 10.802 5.057 0.970 -0.4742 0.1404 -0.1012 +50313TIP3 H161002 10.883 5.037 1.017 0.1114 0.3125 -1.0031 +50313TIP3 H261003 10.831 5.098 0.888 -1.5242 1.2892 0.0811 +50314TIP3 OH261004 6.164 5.069 3.271 0.8120 0.2357 0.5439 +50314TIP3 H161005 6.126 4.993 3.315 0.4553 -1.5430 -2.5579 +50314TIP3 H261006 6.092 5.109 3.224 1.5339 0.7631 -0.1474 +50315TIP3 OH261007 7.694 1.829 3.595 -0.1017 0.7000 0.7571 +50315TIP3 H161008 7.608 1.869 3.589 -0.0650 0.5673 -1.0669 +50315TIP3 H261009 7.679 1.736 3.581 0.4324 0.8209 -0.9162 +50316TIP3 OH261010 10.472 8.431 19.313 -0.3616 -0.2505 -0.0939 +50316TIP3 H161011 10.497 8.499 19.251 1.6824 -0.2693 0.6423 +50316TIP3 H261012 10.441 8.478 19.390 1.5419 -0.0580 0.6176 +50317TIP3 OH261013 9.421 9.621 20.663 0.0156 0.1358 0.0337 +50317TIP3 H161014 9.440 9.654 20.575 1.2717 1.2932 0.6956 +50317TIP3 H261015 9.445 9.694 20.721 -0.6286 -0.6633 1.3500 +50318TIP3 OH261016 7.962 4.239 2.621 0.2106 0.3935 -0.5175 +50318TIP3 H161017 8.024 4.172 2.594 -1.2774 -1.7875 1.1511 +50318TIP3 H261018 7.918 4.265 2.539 1.0482 -0.3743 -1.2356 +50319TIP3 OH261019 0.341 0.143 2.017 0.1736 -0.3186 0.1160 +50319TIP3 H161020 0.350 0.230 2.055 -0.2774 0.6693 -1.8617 +50319TIP3 H261021 0.248 0.123 2.027 -0.1172 0.3019 -1.0727 +50320TIP3 OH261022 7.258 9.192 3.818 -0.1684 -0.2220 -0.0747 +50320TIP3 H161023 7.251 9.203 3.724 -1.8082 2.0371 0.2122 +50320TIP3 H261024 7.260 9.281 3.853 -0.8700 -0.9627 2.0644 +50321TIP3 OH261025 8.253 4.900 21.151 0.3759 -0.0224 -0.1795 +50321TIP3 H161026 8.297 4.849 21.084 0.9099 1.1711 -0.7694 +50321TIP3 H261027 8.321 4.917 21.217 0.3677 0.4444 -0.2889 +50322TIP3 OH261028 9.455 7.921 18.972 0.5244 -0.2851 0.0586 +50322TIP3 H161029 9.419 8.009 18.985 1.0872 -0.2666 1.6865 +50322TIP3 H261030 9.515 7.908 19.046 -0.0640 -2.3007 0.2482 +50323TIP3 OH261031 5.004 7.275 2.684 0.1349 -0.0742 0.1714 +50323TIP3 H161032 4.987 7.181 2.690 -0.8057 0.1942 2.7229 +50323TIP3 H261033 5.096 7.281 2.657 -0.0471 -1.6891 -0.9385 +50324TIP3 OH261034 5.579 1.331 0.390 0.4129 0.1768 0.1446 +50324TIP3 H161035 5.662 1.290 0.366 -0.0304 -0.2908 -0.6133 +50324TIP3 H261036 5.514 1.263 0.378 0.0684 0.1029 2.1261 +50325TIP3 OH261037 9.293 10.521 1.579 -0.2457 0.5409 -0.1664 +50325TIP3 H161038 9.311 10.431 1.606 -1.8558 0.3616 0.4077 +50325TIP3 H261039 9.317 10.574 1.656 0.0955 0.5451 -0.2739 +50326TIP3 OH261040 10.182 2.509 18.818 0.2714 -0.1201 0.0553 +50326TIP3 H161041 10.140 2.589 18.788 1.4354 0.7080 0.5980 +50326TIP3 H261042 10.186 2.453 18.740 0.3823 0.7482 -0.5695 +50327TIP3 OH261043 4.048 7.231 20.708 -0.0997 0.0588 -0.0132 +50327TIP3 H161044 4.120 7.234 20.645 0.6610 -1.0604 0.7648 +50327TIP3 H261045 3.978 7.185 20.663 0.3274 -0.4680 -0.1467 +50328TIP3 OH261046 8.839 6.109 19.577 -0.5278 0.0847 0.6863 +50328TIP3 H161047 8.790 6.124 19.496 -1.6197 0.4078 1.3854 +50328TIP3 H261048 8.822 6.186 19.631 1.5980 0.7072 0.5771 +50329TIP3 OH261049 6.659 4.490 3.649 0.0861 -0.3998 -0.3424 +50329TIP3 H161050 6.620 4.534 3.724 0.8312 1.7796 -1.1509 +50329TIP3 H261051 6.606 4.411 3.637 0.2208 -1.0927 2.6995 +50330TIP3 OH261052 6.390 5.236 22.400 0.1299 -0.4488 0.0295 +50330TIP3 H161053 6.325 5.250 22.469 -1.1284 -2.1689 -0.7207 +50330TIP3 H261054 6.457 5.181 22.442 0.7914 0.7838 0.6219 +50331TIP3 OH261055 0.019 4.741 20.643 0.1126 0.1188 0.1596 +50331TIP3 H161056 -0.072 4.771 20.648 0.1200 0.2870 -0.6146 +50331TIP3 H261057 0.070 4.812 20.683 0.1788 1.4197 -2.1048 +50332TIP3 OH261058 8.718 8.336 3.062 0.5791 0.3623 0.4837 +50332TIP3 H161059 8.675 8.334 2.976 -1.7800 -2.4613 1.5400 +50332TIP3 H261060 8.806 8.302 3.046 -0.2000 -1.2253 -0.7377 +50333TIP3 OH261061 5.090 8.034 20.632 -0.2134 0.0082 0.6993 +50333TIP3 H161062 5.005 8.063 20.599 0.3796 3.4238 1.7805 +50333TIP3 H261063 5.068 7.972 20.702 -1.8553 0.8051 0.9584 +50334TIP3 OH261064 8.089 9.061 22.026 0.3281 0.4147 0.3109 +50334TIP3 H161065 8.123 9.000 21.961 2.1138 0.2988 1.2992 +50334TIP3 H261066 8.165 9.110 22.057 -0.7968 1.9996 0.7682 +50335TIP3 OH261067 11.553 3.810 21.312 0.1933 -0.0304 0.5744 +50335TIP3 H161068 11.556 3.895 21.355 -1.1287 -0.6928 2.0650 +50335TIP3 H261069 11.547 3.746 21.384 -0.3832 -1.2822 -0.5322 +50336TIP3 OH261070 11.169 9.300 19.726 -0.5385 0.1990 -0.4032 +50336TIP3 H161071 11.254 9.328 19.761 -1.3298 1.7500 0.3484 +50336TIP3 H261072 11.142 9.228 19.784 -0.4906 0.8028 0.3842 +50337TIP3 OH261073 9.302 9.216 19.162 0.2421 -0.0524 -0.2959 +50337TIP3 H161074 9.258 9.273 19.225 -1.3909 -2.0171 0.4523 +50337TIP3 H261075 9.368 9.170 19.213 1.4013 0.9167 -0.8525 +50338TIP3 OH261076 5.329 4.629 3.407 0.9464 0.5768 0.3336 +50338TIP3 H161077 5.345 4.695 3.474 0.5609 0.7455 0.2632 +50338TIP3 H261078 5.235 4.634 3.390 0.8535 -0.2155 0.5646 +50339TIP3 OH261079 9.612 2.905 1.705 -0.2447 -0.2578 0.3565 +50339TIP3 H161080 9.632 2.813 1.724 -0.6150 -0.2214 0.9571 +50339TIP3 H261081 9.518 2.913 1.722 -0.3055 0.1323 -0.1258 +50340TIP3 OH261082 5.779 0.829 19.855 -0.3886 0.3739 -0.3966 +50340TIP3 H161083 5.754 0.742 19.886 1.0719 0.3197 0.7476 +50340TIP3 H261084 5.770 0.824 19.760 1.3596 -1.6379 -0.5238 +50341TIP3 OH261085 4.016 0.911 20.234 -0.5710 -0.0363 0.4984 +50341TIP3 H161086 4.110 0.921 20.217 -0.0354 -1.5917 2.2402 +50341TIP3 H261087 3.975 0.977 20.178 1.4221 -0.4256 -1.5626 +50342TIP3 OH261088 0.380 11.488 20.505 -0.0629 -0.2815 0.5543 +50342TIP3 H161089 0.422 11.436 20.574 1.3303 -1.5166 -1.1455 +50342TIP3 H261090 0.450 11.508 20.444 -1.1175 1.4231 -0.1889 +50343TIP3 OH261091 4.449 4.014 22.205 -0.2156 -0.0084 -0.7912 +50343TIP3 H161092 4.436 4.102 22.240 -1.3548 0.5036 -2.3534 +50343TIP3 H261093 4.488 3.964 22.277 -2.6016 0.8848 1.2577 +50344TIP3 OH261094 9.471 1.240 1.694 0.5672 -0.6307 0.1065 +50344TIP3 H161095 9.532 1.243 1.620 1.6901 -0.4997 1.0133 +50344TIP3 H261096 9.523 1.270 1.769 -0.1211 -2.1227 1.2385 +50345TIP3 OH261097 7.271 2.322 20.418 0.4037 0.0955 0.1632 +50345TIP3 H161098 7.294 2.232 20.395 1.9235 0.4867 -0.0142 +50345TIP3 H261099 7.350 2.356 20.461 -0.0976 1.3744 0.1197 +50346TIP3 OH261100 8.588 9.261 21.277 0.4304 -0.0195 -0.4944 +50346TIP3 H161101 8.537 9.333 21.316 2.3681 1.1111 0.0612 +50346TIP3 H261102 8.582 9.275 21.183 -1.5649 -0.8627 -0.5567 +50347TIP3 OH261103 2.166 3.935 1.822 0.0881 0.3977 -0.3550 +50347TIP3 H161104 2.227 3.892 1.762 -1.6212 -1.5937 -0.7470 +50347TIP3 H261105 2.082 3.934 1.777 -0.9700 0.0455 1.5068 +50348TIP3 OH261106 10.063 4.280 2.001 0.1551 -0.1478 -0.3299 +50348TIP3 H161107 10.132 4.344 1.985 -0.6619 0.9659 0.3985 +50348TIP3 H261108 10.049 4.284 2.096 -0.5180 -0.7639 -0.3939 +50349TIP3 OH261109 7.897 5.862 19.041 -0.9204 0.3913 -0.2502 +50349TIP3 H161110 7.950 5.874 18.962 1.2354 1.4170 1.2419 +50349TIP3 H261111 7.868 5.951 19.064 -0.0754 0.3732 1.0028 +50350TIP3 OH261112 2.550 7.847 20.963 -0.1997 -0.7721 0.0461 +50350TIP3 H161113 2.518 7.761 20.933 -0.3458 -0.6651 -0.1083 +50350TIP3 H261114 2.560 7.837 21.058 -1.2898 -0.6190 0.1877 +50351TIP3 OH261115 1.409 0.794 21.346 0.0684 -0.2109 0.3658 +50351TIP3 H161116 1.431 0.868 21.289 -3.0154 0.3073 -0.3212 +50351TIP3 H261117 1.458 0.721 21.309 -0.9322 0.3596 -2.3753 +50352TIP3 OH261118 8.036 8.116 20.163 0.0931 -0.1692 0.2519 +50352TIP3 H161119 8.079 8.185 20.214 0.3284 1.3473 -1.8422 +50352TIP3 H261120 8.077 8.035 20.192 0.7815 0.7160 1.8464 +50353TIP3 OH261121 7.698 2.102 0.498 0.2676 0.6508 0.2320 +50353TIP3 H161122 7.682 2.009 0.483 -0.0402 0.7467 -0.0421 +50353TIP3 H261123 7.640 2.126 0.571 -1.3209 1.1236 -1.1089 +50354TIP3 OH261124 0.932 4.293 2.847 0.0531 0.4968 0.1246 +50354TIP3 H161125 1.024 4.271 2.860 -0.1762 -0.8987 -0.4288 +50354TIP3 H261126 0.891 4.211 2.819 -1.2191 1.2534 -0.3427 +50355TIP3 OH261127 11.217 3.347 21.821 -0.1169 0.9241 0.8506 +50355TIP3 H161128 11.288 3.285 21.836 -0.4278 0.1875 -0.6258 +50355TIP3 H261129 11.174 3.317 21.741 -1.5783 1.8402 1.2451 +50356TIP3 OH261130 10.768 4.299 2.398 0.3812 -0.1552 -0.1591 +50356TIP3 H161131 10.819 4.318 2.320 0.9627 -3.1506 -0.6229 +50356TIP3 H261132 10.723 4.217 2.378 -3.6541 1.6067 0.7452 +50357TIP3 OH261133 2.667 4.287 20.333 0.4860 -0.3113 0.4710 +50357TIP3 H161134 2.604 4.218 20.357 0.4895 -0.3759 0.2987 +50357TIP3 H261135 2.690 4.329 20.416 -1.1213 0.8736 0.3803 +50358TIP3 OH261136 0.091 5.829 20.400 0.2497 -0.5360 -0.0138 +50358TIP3 H161137 0.131 5.818 20.314 -1.2003 -2.0503 -0.5599 +50358TIP3 H261138 -0.003 5.825 20.383 -0.1392 1.3972 1.3960 +50359TIP3 OH261139 6.429 2.268 20.728 0.6602 -0.5509 -0.0684 +50359TIP3 H161140 6.395 2.325 20.659 2.2432 2.5810 1.5198 +50359TIP3 H261141 6.512 2.235 20.694 2.4191 2.5315 0.8046 +50360TIP3 OH261142 5.756 6.461 2.226 -0.9412 -0.1390 -0.4104 +50360TIP3 H161143 5.850 6.459 2.207 -1.1138 -3.5167 -1.5485 +50360TIP3 H261144 5.717 6.503 2.149 -0.4160 1.6973 0.2635 +50361TIP3 OH261145 8.366 7.902 0.853 0.6172 -0.1862 0.0806 +50361TIP3 H161146 8.427 7.831 0.832 1.3571 0.6684 -0.7765 +50361TIP3 H261147 8.297 7.894 0.787 -0.0082 -0.8970 0.7958 +50362TIP3 OH261148 4.594 7.280 13.178 -0.2232 0.1465 -0.2004 +50362TIP3 H161149 4.661 7.245 13.120 0.5327 0.1067 0.6776 +50362TIP3 H261150 4.534 7.207 13.192 0.2619 -0.2090 0.0393 +50363TIP3 OH261151 1.608 7.346 18.689 0.7824 0.1629 0.0832 +50363TIP3 H161152 1.577 7.286 18.621 0.6683 0.4803 -0.1479 +50363TIP3 H261153 1.695 7.371 18.660 0.5365 0.6941 -0.2136 +50364TIP3 OH261154 11.147 8.481 0.707 -0.1213 -0.7218 -0.0470 +50364TIP3 H161155 11.199 8.468 0.628 -0.5661 2.6662 -1.0722 +50364TIP3 H261156 11.056 8.479 0.676 -0.2982 0.7799 0.2830 +50365TIP3 OH261157 9.323 9.807 19.201 0.1912 -0.2229 0.2897 +50365TIP3 H161158 9.399 9.793 19.258 -0.5485 -1.0218 1.1165 +50365TIP3 H261159 9.249 9.811 19.261 -0.5923 -0.8757 -0.6025 +50366TIP3 OH261160 1.166 3.539 3.890 -0.3246 0.3110 0.4064 +50366TIP3 H161161 1.252 3.497 3.898 0.1330 1.1145 -0.1680 +50366TIP3 H261162 1.185 3.628 3.861 -1.4701 -0.4248 -3.1098 +50367TIP3 OH261163 3.638 10.608 10.829 0.5562 -0.1239 0.1322 +50367TIP3 H161164 3.554 10.626 10.871 0.4825 -1.4198 0.5871 +50367TIP3 H261165 3.688 10.562 10.896 1.4369 0.1482 -0.3250 +50368TIP3 OH261166 1.544 10.619 1.402 0.5718 0.0903 0.2178 +50368TIP3 H161167 1.611 10.664 1.453 1.7575 -1.2659 -0.0938 +50368TIP3 H261168 1.555 10.527 1.423 -0.8055 -0.2291 -0.3215 +50369TIP3 OH261169 9.634 8.113 2.912 0.2870 0.0858 -0.9394 +50369TIP3 H161170 9.701 8.162 2.960 -0.1413 -0.8127 0.6508 +50369TIP3 H261171 9.661 8.021 2.922 -1.9274 -0.4469 1.1006 +50370TIP3 OH261172 3.709 1.304 20.794 -0.6599 -0.2355 0.1853 +50370TIP3 H161173 3.645 1.239 20.824 0.2478 -1.0798 0.3207 +50370TIP3 H261174 3.775 1.253 20.748 -0.7460 0.7843 -1.1041 +50371TIP3 OH261175 10.216 7.757 21.236 0.4369 0.0401 0.3156 +50371TIP3 H161176 10.212 7.757 21.331 -2.3692 -1.2632 0.3024 +50371TIP3 H261177 10.285 7.695 21.214 2.1171 1.4284 1.4320 +50372TIP3 OH261178 8.177 8.949 3.305 0.5360 -0.5944 0.1030 +50372TIP3 H161179 8.099 8.933 3.358 0.2479 -0.5484 -0.3016 +50372TIP3 H261180 8.145 8.945 3.215 0.9400 -0.2329 -0.0546 +50373TIP3 OH261181 9.456 7.589 22.152 1.0697 0.1708 -0.1663 +50373TIP3 H161182 9.419 7.630 22.230 -1.6128 0.4157 -1.4684 +50373TIP3 H261183 9.493 7.662 22.102 0.3196 0.4111 -0.3852 +50374TIP3 OH261184 0.703 6.143 2.663 -0.4726 0.1450 0.0119 +50374TIP3 H161185 0.652 6.080 2.713 1.1931 -1.2295 0.0591 +50374TIP3 H261186 0.756 6.089 2.604 2.4109 1.3171 1.3553 +50375TIP3 OH261187 1.246 6.572 21.333 -0.1239 0.2327 0.6157 +50375TIP3 H161188 1.233 6.517 21.411 -2.4810 -0.6316 -0.3049 +50375TIP3 H261189 1.208 6.521 21.262 0.7070 1.6287 -0.8768 +50376TIP3 OH261190 4.383 7.664 21.320 -0.0461 -0.5695 -0.4198 +50376TIP3 H161191 4.295 7.697 21.299 -0.5335 -1.5479 0.0188 +50376TIP3 H261192 4.403 7.604 21.248 1.2280 1.3089 -1.7116 +50377TIP3 OH261193 4.495 5.484 3.282 0.1488 -0.2747 -0.0229 +50377TIP3 H161194 4.550 5.434 3.342 0.2047 -0.2351 -0.0408 +50377TIP3 H261195 4.557 5.529 3.224 0.0774 -1.1535 -0.8020 +50378TIP3 OH261196 6.842 2.998 21.582 -0.1716 -0.7013 0.2700 +50378TIP3 H161197 6.912 3.036 21.636 -0.5148 -0.3256 0.4575 +50378TIP3 H261198 6.888 2.958 21.509 0.3357 -1.6017 1.0567 +50379TIP3 OH261199 0.101 2.787 0.792 -0.8960 0.3729 -0.8409 +50379TIP3 H161200 0.102 2.787 0.696 -1.3467 -0.0897 -0.8495 +50379TIP3 H261201 0.127 2.698 0.816 -0.6685 0.5221 -0.5284 +50380TIP3 OH261202 10.111 1.026 20.498 0.2002 -0.6738 -0.4932 +50380TIP3 H161203 10.023 1.017 20.462 0.4738 0.2542 -1.4593 +50380TIP3 H261204 10.109 1.108 20.548 0.3222 -1.0238 0.0972 +50381TIP3 OH261205 6.522 0.746 19.440 -0.3762 -0.2703 0.1388 +50381TIP3 H161206 6.441 0.695 19.450 0.0910 -1.0765 -0.1646 +50381TIP3 H261207 6.495 0.823 19.389 -0.9063 -0.6291 -0.1268 +50382TIP3 OH261208 5.138 10.977 20.791 0.1576 -0.2499 -0.0833 +50382TIP3 H161209 5.230 10.998 20.777 -0.1369 0.3887 -1.1847 +50382TIP3 H261210 5.091 11.057 20.767 -0.7089 -0.6850 0.1144 +50383TIP3 OH261211 2.505 3.527 3.268 0.2805 0.4246 -0.2010 +50383TIP3 H161212 2.427 3.555 3.317 0.1834 -1.5930 0.9138 +50383TIP3 H261213 2.556 3.607 3.256 -0.8510 1.3881 1.1137 +50384TIP3 OH261214 2.427 3.347 19.559 0.0541 0.0044 0.2214 +50384TIP3 H161215 2.458 3.281 19.621 -1.0817 -1.2663 -0.5153 +50384TIP3 H261216 2.505 3.400 19.539 1.2601 -1.7535 0.0622 +50385TIP3 OH261217 11.223 4.604 20.198 0.2736 0.4548 0.9767 +50385TIP3 H161218 11.179 4.675 20.152 -0.5526 -0.3720 0.4845 +50385TIP3 H261219 11.161 4.576 20.265 0.5166 0.0678 1.0461 +50386TIP3 OH261220 5.897 7.552 1.794 -0.8423 0.8594 0.2828 +50386TIP3 H161221 5.977 7.595 1.822 -0.6760 0.7830 -0.0648 +50386TIP3 H261222 5.865 7.506 1.872 0.1335 -0.1632 0.1006 +50387TIP3 OH261223 4.771 2.851 2.277 0.2772 1.0297 0.0988 +50387TIP3 H161224 4.785 2.941 2.248 0.4037 0.8848 -0.2979 +50387TIP3 H261225 4.848 2.803 2.246 -0.5684 0.4369 -1.1817 +50388TIP3 OH261226 6.170 9.905 0.192 0.0533 -0.0601 -0.3557 +50388TIP3 H161227 6.196 9.887 0.282 1.5072 -2.6780 -1.1931 +50388TIP3 H261228 6.115 9.831 0.167 1.4356 -0.5346 -2.2373 +50389TIP3 OH261229 5.141 8.448 20.793 0.3797 -0.0932 0.2709 +50389TIP3 H161230 5.059 8.495 20.809 0.5993 0.9013 -1.2738 +50389TIP3 H261231 5.181 8.495 20.720 0.8323 -2.4285 -1.0975 +50390TIP3 OH261232 3.347 4.412 20.217 0.4127 -0.2434 0.0951 +50390TIP3 H161233 3.408 4.484 20.203 -0.4807 0.3276 -1.0172 +50390TIP3 H261234 3.403 4.337 20.236 1.4891 0.1698 -1.2871 +50391TIP3 OH261235 4.573 6.995 2.225 -0.5479 0.6142 -0.2312 +50391TIP3 H161236 4.633 7.050 2.275 1.2173 -0.2531 -1.2970 +50391TIP3 H261237 4.629 6.930 2.183 -2.3901 -1.0766 -0.2434 +50392TIP3 OH261238 2.142 1.978 0.309 0.5873 0.8426 0.8099 +50392TIP3 H161239 2.160 2.026 0.229 0.6649 -0.9368 -0.3117 +50392TIP3 H261240 2.221 1.990 0.362 0.7127 1.6938 0.4440 +50393TIP3 OH261241 10.584 10.188 1.610 0.0671 0.4314 0.1694 +50393TIP3 H161242 10.545 10.275 1.601 0.0211 0.3677 -0.3053 +50393TIP3 H261243 10.538 10.135 1.545 1.5209 0.5584 -1.0252 +50394TIP3 OH261244 1.968 3.822 0.454 0.1970 0.6645 0.2039 +50394TIP3 H161245 1.945 3.797 0.543 -1.3144 2.3901 0.3535 +50394TIP3 H261246 1.990 3.915 0.460 1.1788 0.5417 -1.0515 +50395TIP3 OH261247 11.259 10.499 19.874 0.1829 -0.1857 0.1196 +50395TIP3 H161248 11.268 10.491 19.779 -0.7985 -1.3171 0.1053 +50395TIP3 H261249 11.165 10.514 19.888 0.4522 0.9854 0.8678 +50396TIP3 OH261250 6.242 1.607 21.845 -0.3001 -0.2820 -0.1078 +50396TIP3 H161251 6.292 1.645 21.917 0.8043 -0.4882 -0.7418 +50396TIP3 H261252 6.299 1.539 21.809 0.1325 1.2067 -2.5138 +50397TIP3 OH261253 0.799 4.237 1.311 0.5487 0.0219 0.3701 +50397TIP3 H161254 0.750 4.239 1.393 -0.4611 0.3606 -0.2299 +50397TIP3 H261255 0.774 4.318 1.266 0.7526 -0.3753 -0.4681 +50398TIP3 OH261256 10.117 7.375 3.731 0.0909 -0.1562 0.1338 +50398TIP3 H161257 10.202 7.341 3.758 0.5592 -0.3498 -1.5148 +50398TIP3 H261258 10.120 7.468 3.754 0.5014 -0.2795 0.6114 +50399TIP3 OH261259 6.639 11.534 0.329 -0.6365 -0.0295 0.3198 +50399TIP3 H161260 6.700 11.608 0.333 -2.8678 1.9533 0.4862 +50399TIP3 H261261 6.581 11.547 0.404 -2.2177 -0.8626 -0.6978 +50400TIP3 OH261262 4.802 5.201 0.194 0.0186 0.0987 0.0075 +50400TIP3 H161263 4.855 5.189 0.115 0.4973 -0.6251 0.4234 +50400TIP3 H261264 4.864 5.192 0.267 -0.5667 -0.1426 0.4876 +50401TIP3 OH261265 11.379 9.617 2.961 0.6363 0.0455 -0.3971 +50401TIP3 H161266 11.375 9.533 2.916 2.8429 -0.8929 0.9451 +50401TIP3 H261267 11.307 9.615 3.024 0.7231 -0.8838 -0.3210 +50402TIP3 OH261268 9.846 6.585 1.607 0.8473 0.0254 0.0058 +50402TIP3 H161269 9.917 6.525 1.587 0.5145 -1.2154 2.2708 +50402TIP3 H261270 9.843 6.589 1.702 -0.2122 2.3837 -0.0471 +50403TIP3 OH261271 8.207 5.537 1.973 0.2484 0.4588 0.5114 +50403TIP3 H161272 8.187 5.589 2.051 -0.8129 2.0940 -0.7839 +50403TIP3 H261273 8.177 5.591 1.900 -0.0647 -1.6018 -0.9752 +50404TIP3 OH261274 6.323 10.167 20.411 -0.8771 0.2526 0.3456 +50404TIP3 H161275 6.275 10.164 20.494 0.7597 0.8177 1.3636 +50404TIP3 H261276 6.413 10.145 20.434 -0.8058 -2.0953 -1.7068 +50405TIP3 OH261277 2.497 9.343 0.602 0.4144 0.4477 0.4207 +50405TIP3 H161278 2.504 9.247 0.594 1.1601 0.5820 -1.1580 +50405TIP3 H261279 2.552 9.376 0.530 -0.9824 2.0469 0.0350 +50406TIP3 OH261280 5.401 11.216 20.983 0.1768 0.2026 -0.0601 +50406TIP3 H161281 5.417 11.122 20.975 -0.1921 0.1545 -0.2541 +50406TIP3 H261282 5.317 11.230 20.940 1.3118 0.9861 -2.1346 +50407TIP3 OH261283 4.150 11.202 2.944 -0.1207 -0.1135 -0.0160 +50407TIP3 H161284 4.104 11.118 2.948 -0.2679 -0.1454 -1.6305 +50407TIP3 H261285 4.094 11.263 2.991 -0.9814 -0.5312 -0.4746 +50408TIP3 OH261286 11.167 10.605 1.862 0.2826 -0.2066 -0.0609 +50408TIP3 H161287 11.112 10.547 1.810 -0.6813 0.2014 0.4802 +50408TIP3 H261288 11.256 10.573 1.846 -0.0667 -0.7021 -1.1730 +50409TIP3 OH261289 9.007 9.805 22.383 -0.5239 -0.1080 0.2603 +50409TIP3 H161290 9.091 9.839 22.350 -1.1202 2.2106 0.9184 +50409TIP3 H261291 8.959 9.781 22.304 -0.3929 1.5303 -0.3698 +50410TIP3 OH261292 8.529 7.647 2.890 -0.7980 0.2089 -0.9023 +50410TIP3 H161293 8.448 7.690 2.917 0.1038 0.9647 0.8034 +50410TIP3 H261294 8.559 7.696 2.813 -1.5923 0.3654 -1.1156 +50411TIP3 OH261295 8.461 2.041 3.223 0.5156 0.3438 0.2138 +50411TIP3 H161296 8.418 2.101 3.162 1.0743 0.6196 0.0954 +50411TIP3 H261297 8.490 1.968 3.168 -2.0695 -1.1476 0.6285 +50412TIP3 OH261298 9.601 7.766 20.219 -0.0134 0.4239 0.1829 +50412TIP3 H161299 9.553 7.701 20.269 0.8785 0.0438 0.5634 +50412TIP3 H261300 9.572 7.850 20.253 -0.4667 0.2031 0.3423 +50413TIP3 OH261301 11.401 11.473 0.182 0.5172 0.1966 0.1250 +50413TIP3 H161302 11.492 11.502 0.187 -0.0304 2.3050 -0.9401 +50413TIP3 H261303 11.364 11.522 0.109 -1.6552 -0.0995 0.9427 +50414TIP3 OH261304 8.665 11.018 0.730 -0.3200 -0.2411 0.4854 +50414TIP3 H161305 8.575 11.039 0.757 -0.4379 0.2903 -0.2969 +50414TIP3 H261306 8.672 11.051 0.640 1.2468 1.4541 1.1604 +50415TIP3 OH261307 2.603 1.984 21.028 0.0616 -0.4771 1.0020 +50415TIP3 H161308 2.630 1.921 20.961 -0.4327 -0.3442 0.6704 +50415TIP3 H261309 2.674 1.983 21.092 1.4019 0.6826 -0.3887 +50416TIP3 OH261310 8.155 3.638 2.887 0.0745 0.1977 -0.2661 +50416TIP3 H161311 8.096 3.586 2.942 -0.4750 -0.9829 -1.8863 +50416TIP3 H261312 8.199 3.573 2.831 1.0672 1.2938 -0.8098 +50417TIP3 OH261313 8.882 4.058 2.805 0.2946 -0.2456 0.2551 +50417TIP3 H161314 8.904 3.967 2.825 -0.1271 -0.6244 -0.9073 +50417TIP3 H261315 8.787 4.061 2.801 0.2387 0.5576 1.5672 +50418TIP3 OH261316 5.842 1.226 0.368 0.7658 0.0185 0.2706 +50418TIP3 H161317 5.856 1.132 0.379 -1.2968 -0.4362 -0.4078 +50418TIP3 H261318 5.913 1.255 0.311 2.4160 -0.7482 1.8493 +50419TIP3 OH261319 8.428 2.406 20.045 -0.0728 -0.4962 0.2148 +50419TIP3 H161320 8.348 2.355 20.054 0.3719 -0.9482 1.8319 +50419TIP3 H261321 8.414 2.483 20.100 -0.2253 0.5353 -1.1924 +50420TIP3 OH261322 4.525 0.047 22.000 0.0618 -0.1113 -0.1144 +50420TIP3 H161323 4.512 -0.023 22.064 1.7479 -1.5683 -1.2783 +50420TIP3 H261324 4.541 0.001 21.917 0.6907 1.6667 -1.0314 +50421TIP3 OH261325 6.559 1.141 21.261 -0.2924 -0.1245 0.2561 +50421TIP3 H161326 6.573 1.050 21.232 -1.5403 -0.0906 -0.5140 +50421TIP3 H261327 6.532 1.187 21.182 -0.6593 0.6970 0.8485 +50422TIP3 OH261328 9.110 11.214 21.011 0.4788 -0.1062 0.1287 +50422TIP3 H161329 9.135 11.294 20.965 1.2752 0.0233 0.7444 +50422TIP3 H261330 9.185 11.195 21.068 -0.8528 0.3279 2.1560 +50423TIP3 OH261331 8.610 5.063 0.839 -0.0452 0.2623 0.0696 +50423TIP3 H161332 8.655 5.028 0.761 -0.0558 -0.8094 0.5240 +50423TIP3 H261333 8.680 5.077 0.903 -0.0720 0.8788 -0.0315 +50424TIP3 OH261334 9.279 5.647 20.448 0.6799 0.3956 -0.6755 +50424TIP3 H161335 9.336 5.569 20.449 2.5550 1.7022 0.3281 +50424TIP3 H261336 9.323 5.709 20.506 -0.4977 2.4106 -1.8500 +50425TIP3 OH261337 9.370 11.550 1.369 -0.4328 0.1279 0.2172 +50425TIP3 H161338 9.279 11.576 1.354 -0.5082 0.0776 0.5695 +50425TIP3 H261339 9.391 11.585 1.456 0.4940 1.7867 -0.6070 +50426TIP3 OH261340 0.324 2.063 21.040 0.2481 0.4639 -0.4105 +50426TIP3 H161341 0.328 1.992 21.104 1.0412 0.6457 -0.2470 +50426TIP3 H261342 0.236 2.058 21.003 -0.3595 0.5774 0.9666 +50427TIP3 OH261343 7.142 4.834 21.232 0.0800 0.6031 0.2268 +50427TIP3 H161344 7.107 4.843 21.321 0.4242 -3.1106 0.8902 +50427TIP3 H261345 7.064 4.819 21.177 0.0885 -1.0480 0.6174 +50428TIP3 OH261346 7.617 5.924 16.992 -0.5967 0.2342 0.1048 +50428TIP3 H161347 7.588 5.940 16.902 -1.4746 -1.2662 0.0865 +50428TIP3 H261348 7.569 5.990 17.044 -0.3892 0.8495 -0.4710 +50429TIP3 OH261349 7.159 7.700 1.997 -0.4493 -0.3607 -0.0248 +50429TIP3 H161350 7.152 7.742 2.084 -1.8151 -1.6549 0.5250 +50429TIP3 H261351 7.114 7.761 1.938 0.3113 0.4334 0.1917 +50430TIP3 OH261352 7.824 1.978 21.151 0.2834 0.2992 0.5807 +50430TIP3 H161353 7.797 1.886 21.153 -0.2592 0.4653 1.1805 +50430TIP3 H261354 7.821 2.006 21.242 -1.9563 1.5830 0.1777 +50431TIP3 OH261355 6.345 9.088 21.624 0.1473 -0.0315 -0.3388 +50431TIP3 H161356 6.257 9.124 21.615 0.5524 0.8818 -0.8760 +50431TIP3 H261357 6.334 8.994 21.614 -1.0929 -0.2257 2.1906 +50432TIP3 OH261358 11.036 1.172 2.681 0.2146 -0.1385 0.2338 +50432TIP3 H161359 11.126 1.204 2.677 -0.0896 0.6188 -1.4039 +50432TIP3 H261360 10.993 1.213 2.606 -1.4302 -0.7040 0.8332 +50433TIP3 OH261361 8.684 0.627 19.384 -0.2793 0.3758 -0.4081 +50433TIP3 H161362 8.702 0.605 19.293 -0.8112 -0.4871 -0.3131 +50433TIP3 H261363 8.657 0.719 19.382 -0.3915 0.3317 -1.1317 +50434TIP3 OH261364 2.283 1.519 0.717 0.0241 -0.6228 0.4203 +50434TIP3 H161365 2.260 1.562 0.634 2.2669 -0.8015 -0.3570 +50434TIP3 H261366 2.260 1.427 0.704 -2.6997 -0.1349 1.2679 +50435TIP3 OH261367 2.765 3.076 19.624 -0.4453 -0.4307 -0.1802 +50435TIP3 H161368 2.750 3.016 19.551 -1.4534 -0.2082 -0.1660 +50435TIP3 H261369 2.724 3.034 19.699 -0.9281 0.1513 -0.1118 +50436TIP3 OH261370 9.168 9.603 19.655 -0.2095 -0.3814 -0.4005 +50436TIP3 H161371 9.190 9.555 19.575 -0.8646 0.0636 -0.8547 +50436TIP3 H261372 9.227 9.567 19.721 0.3039 -0.7948 -1.0673 +50437TIP3 OH261373 1.242 0.897 20.305 0.1611 0.0145 -0.1679 +50437TIP3 H161374 1.150 0.907 20.282 -0.4210 0.8345 2.2412 +50437TIP3 H261375 1.287 0.888 20.221 -1.9531 0.8783 -1.4661 +50438TIP3 OH261376 1.707 0.725 21.687 -0.4532 -0.5394 -0.0998 +50438TIP3 H161377 1.611 0.726 21.683 -0.6028 1.4904 1.7324 +50438TIP3 H261378 1.727 0.713 21.780 0.9162 2.1521 0.0615 +50439TIP3 OH261379 7.535 0.694 2.734 0.6815 -0.0332 -0.3715 +50439TIP3 H161380 7.489 0.615 2.763 0.7798 0.1469 0.2913 +50439TIP3 H261381 7.482 0.767 2.768 -0.6802 0.2789 -2.8597 +50440TIP3 OH261382 5.623 3.455 3.367 -0.5118 -0.0476 -0.2197 +50440TIP3 H161383 5.550 3.411 3.322 -0.2914 -2.6193 1.6916 +50440TIP3 H261384 5.660 3.387 3.424 0.9285 2.2721 1.7913 +50441TIP3 OH261385 10.122 0.966 22.362 -0.1906 0.0859 0.6310 +50441TIP3 H161386 10.218 0.963 22.355 -0.2049 0.3946 0.2527 +50441TIP3 H261387 10.095 1.022 22.290 -0.9034 -2.7024 -1.4775 +50442TIP3 OH261388 4.954 1.411 3.373 -0.0543 -0.4065 -0.6082 +50442TIP3 H161389 4.960 1.466 3.295 -0.9875 -0.3829 -0.6756 +50442TIP3 H261390 4.863 1.418 3.400 0.7477 1.8537 2.1167 +50443TIP3 OH261391 0.563 4.028 21.089 -0.2408 0.4376 -1.1273 +50443TIP3 H161392 0.524 4.086 21.154 -0.5877 -0.6833 -0.3057 +50443TIP3 H261393 0.657 4.045 21.095 -0.1742 -0.3480 0.3882 +50444TIP3 OH261394 7.907 9.686 1.959 -0.3584 -0.1118 -1.0011 +50444TIP3 H161395 7.827 9.653 1.921 -1.1328 0.9184 -0.3301 +50444TIP3 H261396 7.880 9.726 2.042 0.5955 1.5411 -1.4340 +50445TIP3 OH261397 3.564 5.525 21.476 0.4193 0.3517 -0.1400 +50445TIP3 H161398 3.506 5.601 21.479 2.0204 1.5925 1.4856 +50445TIP3 H261399 3.528 5.471 21.406 -2.2006 1.4163 0.2314 +50446TIP3 OH261400 10.872 5.927 2.930 -0.1958 0.4343 -0.6370 +50446TIP3 H161401 10.787 5.954 2.965 1.0039 0.2514 2.7617 +50446TIP3 H261402 10.913 6.009 2.901 0.1065 1.1964 1.7514 +50447TIP3 OH261403 2.536 5.568 20.590 -0.6107 -0.2205 0.4104 +50447TIP3 H161404 2.537 5.614 20.674 -1.9517 -0.4538 0.5733 +50447TIP3 H261405 2.520 5.477 20.612 0.3945 -0.5125 -0.0237 +50448TIP3 OH261406 3.099 11.006 18.604 -0.0393 -0.0044 0.2050 +50448TIP3 H161407 3.064 11.078 18.552 -0.1637 -0.4573 -0.3400 +50448TIP3 H261408 3.165 10.965 18.548 -1.6522 -1.8216 -0.4616 +50449TIP3 OH261409 6.151 1.290 9.433 0.1867 0.2392 0.9104 +50449TIP3 H161410 6.112 1.371 9.401 0.4673 0.2275 0.5423 +50449TIP3 H261411 6.197 1.317 9.513 1.0518 0.6309 0.3039 +50450TIP3 OH261412 5.054 3.044 0.738 0.1931 0.3469 0.0114 +50450TIP3 H161413 5.006 2.961 0.736 0.0016 0.4605 -2.3553 +50450TIP3 H261414 5.021 3.088 0.817 -1.0680 -1.0265 0.3104 +50451TIP3 OH261415 10.125 6.352 19.197 0.1584 -0.3649 0.1941 +50451TIP3 H161416 10.109 6.264 19.163 0.8201 -0.7071 0.7472 +50451TIP3 H261417 10.211 6.376 19.163 1.2216 -1.0468 2.2284 +50452TIP3 OH261418 7.191 10.340 3.569 -0.0949 0.0385 0.0533 +50452TIP3 H161419 7.258 10.402 3.540 -0.5042 0.1356 -0.7106 +50452TIP3 H261420 7.241 10.268 3.608 0.4979 -0.2019 -1.0966 +50453TIP3 OH261421 10.163 4.111 21.652 0.0870 -1.1752 -0.3096 +50453TIP3 H161422 10.105 4.035 21.645 -2.1472 0.5020 -1.2648 +50453TIP3 H261423 10.196 4.124 21.563 0.7420 -1.2039 -0.0806 +50454TIP3 OH261424 3.889 1.595 12.904 -0.2638 -0.3464 -0.2405 +50454TIP3 H161425 3.950 1.574 12.834 0.2024 -1.0104 0.3507 +50454TIP3 H261426 3.805 1.560 12.873 -0.1657 -0.2082 -0.6733 +50455TIP3 OH261427 8.153 9.645 21.005 -0.8829 0.3159 0.2463 +50455TIP3 H161428 8.078 9.659 20.947 -0.3597 -0.8905 -0.7785 +50455TIP3 H261429 8.166 9.729 21.048 -1.9883 0.9316 -0.5664 +50456TIP3 OH261430 1.924 4.745 20.591 0.0217 0.2648 -0.1420 +50456TIP3 H161431 1.922 4.840 20.585 -0.9126 0.2830 0.1722 +50456TIP3 H261432 1.911 4.727 20.684 1.3671 -0.1582 -0.0243 +50457TIP3 OH261433 7.230 9.788 2.164 0.1571 0.2193 0.3905 +50457TIP3 H161434 7.292 9.844 2.210 0.0185 0.7303 -0.0304 +50457TIP3 H261435 7.162 9.847 2.133 -0.0849 -0.2089 0.0856 +50458TIP3 OH261436 5.357 9.378 0.634 -0.2773 0.8416 -0.4577 +50458TIP3 H161437 5.436 9.433 0.638 -0.4252 1.0216 0.0442 +50458TIP3 H261438 5.296 9.419 0.695 0.5266 -1.3353 2.0189 +50459TIP3 OH261439 7.401 9.071 3.406 0.5128 -0.0552 0.2924 +50459TIP3 H161440 7.340 9.120 3.461 0.4230 -0.6120 0.6964 +50459TIP3 H261441 7.413 9.126 3.329 0.6444 0.7435 0.8686 +50460TIP3 OH261442 3.591 6.799 20.671 -0.1458 0.2227 -0.4404 +50460TIP3 H161443 3.630 6.733 20.728 -2.4100 -0.9375 -0.1589 +50460TIP3 H261444 3.576 6.874 20.729 -1.5699 -0.6183 0.3500 +50461TIP3 OH261445 4.558 11.213 19.446 0.5483 0.1838 0.8512 +50461TIP3 H161446 4.479 11.183 19.490 0.5021 -1.3445 -0.1815 +50461TIP3 H261447 4.527 11.275 19.380 0.0034 -1.3219 -0.3830 +50462TIP3 OH261448 6.099 2.632 2.746 -0.0093 0.0274 -0.2125 +50462TIP3 H161449 6.173 2.692 2.740 0.0277 -0.0929 -1.3567 +50462TIP3 H261450 6.039 2.663 2.677 -0.5221 -0.5263 -0.0187 +50463TIP3 OH261451 9.998 0.356 19.622 0.2677 -0.2236 0.1166 +50463TIP3 H161452 9.951 0.419 19.567 -0.6878 -0.0047 1.1521 +50463TIP3 H261453 9.935 0.286 19.637 1.0760 -1.0812 -0.4002 +50464TIP3 OH261454 8.707 10.301 19.283 -0.0152 0.5607 0.3398 +50464TIP3 H161455 8.692 10.226 19.341 0.0854 0.7790 0.6513 +50464TIP3 H261456 8.663 10.278 19.201 0.7039 -0.1890 0.1595 +50465TIP3 OH261457 5.089 3.010 1.477 -0.3316 0.3937 -0.7950 +50465TIP3 H161458 5.103 2.921 1.446 1.6392 0.3426 0.0731 +50465TIP3 H261459 5.005 3.008 1.522 0.9335 -1.8250 1.7654 +50466TIP3 OH261460 8.218 2.948 20.478 -0.3712 -0.1658 -0.6248 +50466TIP3 H161461 8.153 2.887 20.514 0.2466 -0.9522 -0.7961 +50466TIP3 H261462 8.252 2.994 20.555 2.3927 -3.2546 0.2536 +50467TIP3 OH261463 9.845 3.044 1.741 -0.2625 0.1658 -0.1478 +50467TIP3 H161464 9.769 2.987 1.752 -0.0039 -0.0237 0.7550 +50467TIP3 H261465 9.815 3.113 1.683 -1.3743 0.5283 0.8290 +50468TIP3 OH261466 1.636 1.282 0.343 -0.1312 0.0754 0.2271 +50468TIP3 H161467 1.559 1.257 0.291 -0.0523 -0.1004 0.1941 +50468TIP3 H261468 1.638 1.377 0.337 0.2126 0.0272 -0.5711 +50469TIP3 OH261469 8.645 8.778 22.422 -0.4080 0.3929 0.2644 +50469TIP3 H161470 8.585 8.809 22.354 -0.5447 0.5885 0.4746 +50469TIP3 H261471 8.588 8.752 22.495 -0.2808 -0.1090 0.1929 +50470TIP3 OH261472 4.542 10.985 2.406 -0.4913 0.2668 -0.7691 +50470TIP3 H161473 4.570 10.894 2.404 1.6503 0.8759 -2.3721 +50470TIP3 H261474 4.455 10.984 2.366 -0.6100 -1.0863 -0.5269 +50471TIP3 OH261475 6.148 6.657 0.581 0.6735 0.1195 -0.3207 +50471TIP3 H161476 6.135 6.594 0.651 1.0383 -0.2658 -0.5958 +50471TIP3 H261477 6.107 6.737 0.613 0.8127 -0.0609 0.3132 +50472TIP3 OH261478 7.437 10.925 19.965 0.4643 -0.1207 -0.3936 +50472TIP3 H161479 7.452 11.016 19.993 -0.9477 -0.6342 2.3874 +50472TIP3 H261480 7.482 10.872 20.031 1.1482 -1.5051 -1.8964 +50473TIP3 OH261481 0.400 3.194 0.428 -0.3092 -0.4203 0.5231 +50473TIP3 H161482 0.479 3.218 0.380 0.0040 -0.6925 0.9055 +50473TIP3 H261483 0.385 3.102 0.405 -0.4418 -0.4061 0.5545 +50474TIP3 OH261484 10.747 7.573 22.247 0.3418 0.7123 -0.8599 +50474TIP3 H161485 10.731 7.522 22.327 0.3495 -0.0941 -1.3645 +50474TIP3 H261486 10.662 7.580 22.205 0.1795 1.8734 -0.3634 +50475TIP3 OH261487 1.522 11.175 20.984 0.2882 0.2335 -0.5352 +50475TIP3 H161488 1.594 11.149 21.041 -0.5344 1.4803 1.1579 +50475TIP3 H261489 1.470 11.095 20.972 0.9092 -0.2270 -0.2018 +50476TIP3 OH261490 3.357 5.137 20.972 0.3794 -0.0581 0.5717 +50476TIP3 H161491 3.390 5.227 20.973 -1.7507 0.7819 1.3909 +50476TIP3 H261492 3.429 5.085 20.935 1.4528 2.0567 -0.4722 +50477TIP3 OH261493 7.280 1.212 2.013 0.3328 0.0404 -0.8033 +50477TIP3 H161494 7.205 1.166 2.049 -0.2276 0.5574 -1.2678 +50477TIP3 H261495 7.356 1.163 2.043 -0.0003 1.0357 2.0071 +50478TIP3 OH261496 0.823 1.516 0.266 -0.0954 0.0651 0.1069 +50478TIP3 H161497 0.855 1.451 0.328 -0.2527 0.1755 0.3057 +50478TIP3 H261498 0.901 1.565 0.240 -0.3417 1.6840 2.1410 +50479TIP3 OH261499 7.261 10.851 21.230 -0.1004 0.1095 -0.1087 +50479TIP3 H161500 7.192 10.787 21.212 -1.2909 1.3702 -0.1625 +50479TIP3 H261501 7.321 10.805 21.288 -1.2369 -0.8566 0.3515 +50480TIP3 OH261502 9.251 0.508 21.782 0.5040 -0.1537 -0.0808 +50480TIP3 H161503 9.291 0.558 21.712 0.1157 -0.1556 -0.3061 +50480TIP3 H261504 9.321 0.495 21.846 0.4746 1.1335 0.2337 +50481TIP3 OH261505 5.884 10.539 19.436 -0.4704 0.3069 -0.6280 +50481TIP3 H161506 5.818 10.514 19.371 -0.4067 0.7071 -0.8511 +50481TIP3 H261507 5.833 10.579 19.507 -0.5606 -0.3312 -0.3282 +50482TIP3 OH261508 9.794 0.923 1.434 -0.7689 0.4212 0.7986 +50482TIP3 H161509 9.773 0.830 1.439 -0.7988 0.2905 -0.9257 +50482TIP3 H261510 9.883 0.930 1.467 -1.0564 -0.0804 1.7200 +50483TIP3 OH261511 3.676 8.899 1.285 -0.3241 0.1945 0.2105 +50483TIP3 H161512 3.754 8.949 1.261 -1.6794 1.1554 -2.5786 +50483TIP3 H261513 3.709 8.829 1.342 2.7749 -0.1439 -1.7686 +50484TIP3 OH261514 6.916 2.008 20.812 -0.0019 0.9191 0.3451 +50484TIP3 H161515 6.849 1.946 20.837 1.4135 -0.6237 0.4998 +50484TIP3 H261516 6.917 2.073 20.883 0.9536 -0.9364 2.1350 +50485TIP3 OH261517 1.379 6.022 0.277 -0.4746 1.0008 0.2899 +50485TIP3 H161518 1.377 6.117 0.286 -2.0563 1.0700 -0.5327 +50485TIP3 H261519 1.392 6.007 0.184 0.0931 0.3878 0.4586 +50486TIP3 OH261520 8.040 10.344 20.541 0.0516 0.0386 0.5737 +50486TIP3 H161521 7.976 10.319 20.608 1.7492 0.3079 2.3894 +50486TIP3 H261522 8.085 10.420 20.578 -0.0868 1.3102 -1.6777 +50487TIP3 OH261523 5.221 1.942 1.199 -0.9787 0.0996 -0.4567 +50487TIP3 H161524 5.231 1.986 1.115 2.4528 0.5793 0.0701 +50487TIP3 H261525 5.222 1.848 1.176 0.0418 0.2203 -0.9926 +50488TIP3 OH261526 10.415 7.001 21.520 0.0627 0.4899 0.0462 +50488TIP3 H161527 10.343 7.060 21.542 -0.8939 -0.2342 -1.0274 +50488TIP3 H261528 10.452 7.038 21.439 0.5204 0.5077 0.2550 +50489TIP3 OH261529 1.825 9.222 0.674 0.6149 0.5858 -0.1135 +50489TIP3 H161530 1.879 9.143 0.675 0.5043 0.5158 0.3862 +50489TIP3 H261531 1.737 9.191 0.694 0.5633 0.8328 0.0380 +50490TIP3 OH261532 2.880 5.320 22.117 0.0416 0.1911 -0.3351 +50490TIP3 H161533 2.829 5.248 22.155 -0.0200 0.4925 0.1496 +50490TIP3 H261534 2.969 5.286 22.113 -0.1123 -0.1763 -0.7824 +50491TIP3 OH261535 3.442 1.640 2.347 0.3716 0.0424 0.4645 +50491TIP3 H161536 3.509 1.707 2.337 -1.1747 1.6557 0.5203 +50491TIP3 H261537 3.361 1.682 2.318 -0.6566 -1.8150 0.4721 +50492TIP3 OH261538 9.905 4.486 4.217 0.0323 1.0348 0.1063 +50492TIP3 H161539 9.929 4.564 4.167 0.3906 1.3918 0.8233 +50492TIP3 H261540 9.982 4.468 4.271 0.9689 -1.2748 -1.7917 +50493TIP3 OH261541 6.313 7.333 2.485 -0.6123 0.4752 0.5884 +50493TIP3 H161542 6.275 7.420 2.495 1.2839 1.4917 -0.5334 +50493TIP3 H261543 6.324 7.322 2.391 -1.9925 -1.5575 0.6039 +50494TIP3 OH261544 1.531 7.814 21.162 0.0507 0.7467 -0.2787 +50494TIP3 H161545 1.593 7.877 21.197 0.8678 -0.0602 -0.2251 +50494TIP3 H261546 1.579 7.731 21.159 -0.8651 0.2010 -0.7070 +50495TIP3 OH261547 8.396 9.744 20.338 0.3798 0.1266 0.6252 +50495TIP3 H161548 8.468 9.751 20.276 0.7662 0.6123 1.1228 +50495TIP3 H261549 8.330 9.692 20.293 0.4992 0.8007 -0.3402 +50496TIP3 OH261550 4.266 6.685 0.721 -0.2445 -0.5072 -0.4910 +50496TIP3 H161551 4.171 6.685 0.727 -0.3375 -2.7547 -1.0236 +50496TIP3 H261552 4.296 6.663 0.809 -0.3662 -2.3634 -0.8726 +50497TIP3 OH261553 1.897 6.917 21.614 0.3600 0.4890 0.4464 +50497TIP3 H161554 1.984 6.954 21.596 -0.4563 2.9598 1.1094 +50497TIP3 H261555 1.880 6.939 21.706 0.2216 -2.6726 1.2780 +50498TIP3 OH261556 3.130 3.749 18.649 -0.1957 -0.1722 -0.4007 +50498TIP3 H161557 3.062 3.682 18.656 -0.8638 0.5970 0.6702 +50498TIP3 H261558 3.175 3.728 18.567 -2.4738 -0.0086 -1.7784 +50499TIP3 OH261559 5.659 2.837 21.549 -0.5583 0.9765 0.0528 +50499TIP3 H161560 5.631 2.853 21.639 -2.1522 1.8972 -0.5761 +50499TIP3 H261561 5.639 2.744 21.534 1.1853 0.3817 1.1086 +50500TIP3 OH261562 10.507 10.932 1.546 0.2282 -0.6002 -0.2969 +50500TIP3 H161563 10.417 10.898 1.548 -0.9915 2.2229 -1.1460 +50500TIP3 H261564 10.510 10.995 1.619 1.3974 -0.4046 -0.4986 +50501TIP3 OH261565 3.913 5.490 3.185 -0.0648 -0.3709 0.5397 +50501TIP3 H161566 3.915 5.395 3.194 1.8768 -0.2744 1.7124 +50501TIP3 H261567 3.880 5.521 3.270 -0.9333 0.0084 0.0751 +50502TIP3 OH261568 8.101 7.118 20.676 -0.2211 0.0069 -0.4259 +50502TIP3 H161569 8.132 7.049 20.735 0.6330 -0.1204 -1.0101 +50502TIP3 H261570 8.038 7.167 20.729 -1.4864 -1.6893 -0.2401 +50503TIP3 OH261571 10.674 9.158 19.930 -0.6791 0.2185 0.0490 +50503TIP3 H161572 10.613 9.215 19.884 0.3299 0.5979 -0.8875 +50503TIP3 H261573 10.740 9.218 19.967 -0.9576 -0.1576 1.2083 +50504TIP3 OH261574 2.936 7.743 1.081 -0.0501 -0.5025 0.4540 +50504TIP3 H161575 2.863 7.783 1.033 0.8033 1.9413 1.0601 +50504TIP3 H261576 2.973 7.680 1.020 -1.0959 0.0583 -0.8092 +50505TIP3 OH261577 0.954 9.986 19.494 -0.3056 -0.0361 0.3857 +50505TIP3 H161578 0.882 9.932 19.462 -0.5328 1.4963 -1.9697 +50505TIP3 H261579 1.033 9.943 19.461 -0.1978 -0.9795 1.8148 +50506TIP3 OH261580 4.294 0.103 2.643 -0.8512 -0.0973 -0.2320 +50506TIP3 H161581 4.285 0.114 2.549 -1.1176 1.5874 -0.0343 +50506TIP3 H261582 4.285 0.009 2.657 -1.2859 -0.3161 -1.8261 +50507TIP3 OH261583 1.594 0.040 0.337 0.0906 0.1289 0.2514 +50507TIP3 H161584 1.645 0.077 0.264 0.4239 -1.5352 -0.4068 +50507TIP3 H261585 1.507 0.025 0.300 0.3932 -1.1690 0.0177 +50508TIP3 OH261586 3.284 0.878 19.831 -0.5937 0.5906 0.0080 +50508TIP3 H161587 3.266 0.835 19.915 3.6113 0.2964 0.9571 +50508TIP3 H261588 3.262 0.811 19.765 -2.9731 0.4619 0.8417 +50509TIP3 OH261589 4.061 3.603 3.222 -0.0372 0.0732 0.4700 +50509TIP3 H161590 3.990 3.663 3.199 0.5500 1.2372 1.5397 +50509TIP3 H261591 4.089 3.566 3.138 -0.4589 1.2441 -0.2151 +50510TIP3 OH261592 2.180 7.887 19.998 0.1970 -0.0086 0.6653 +50510TIP3 H161593 2.117 7.873 19.927 0.7002 -0.7701 0.3509 +50510TIP3 H261594 2.239 7.954 19.964 0.8235 -0.8319 0.0778 +50511TIP3 OH261595 1.200 4.087 18.953 0.2003 -0.1609 0.5467 +50511TIP3 H161596 1.208 4.047 18.867 0.8676 0.5284 0.2771 +50511TIP3 H261597 1.223 4.018 19.015 -0.7783 -0.8119 0.2149 +50512TIP3 OH261598 10.481 10.222 3.889 0.3263 0.5045 0.0834 +50512TIP3 H161599 10.568 10.243 3.922 0.0060 -0.2349 1.4825 +50512TIP3 H261600 10.421 10.251 3.958 -0.3047 -2.1325 0.7740 +50513TIP3 OH261601 4.993 1.662 21.622 0.1615 0.0668 -0.4750 +50513TIP3 H161602 4.958 1.636 21.707 -1.4597 0.7648 -0.9027 +50513TIP3 H261603 5.053 1.734 21.642 0.2647 -0.1770 0.1219 +50514TIP3 OH261604 9.998 4.299 20.438 -0.0762 0.3403 -0.7790 +50514TIP3 H161605 9.948 4.267 20.363 -0.0484 -2.7926 0.4035 +50514TIP3 H261606 9.935 4.299 20.510 0.8547 -0.7573 0.0705 +50515TIP3 OH261607 0.745 8.899 20.901 -0.2616 0.3853 0.2922 +50515TIP3 H161608 0.721 8.836 20.834 -0.9019 0.5173 0.3933 +50515TIP3 H261609 0.713 8.862 20.983 -1.0322 1.0408 0.2953 +50516TIP3 OH261610 7.247 8.761 19.295 0.1182 0.2690 0.2498 +50516TIP3 H161611 7.176 8.788 19.237 -0.2417 0.1831 0.6464 +50516TIP3 H261612 7.252 8.831 19.360 0.6784 0.4822 -0.0138 +50517TIP3 OH261613 8.761 0.398 0.300 -0.6427 -0.3485 0.0731 +50517TIP3 H161614 8.669 0.413 0.279 -0.6408 0.9104 0.8481 +50517TIP3 H261615 8.761 0.371 0.392 -0.0775 3.0463 1.2358 +50518TIP3 OH261616 5.992 6.159 22.508 -0.0178 0.1303 0.3997 +50518TIP3 H161617 5.966 6.243 22.546 -0.1244 0.3946 -0.2371 +50518TIP3 H261618 6.082 6.173 22.479 0.7913 -0.7055 2.3756 +50519TIP3 OH261619 3.743 10.042 19.851 0.1664 0.0464 0.2395 +50519TIP3 H161620 3.818 9.985 19.864 0.6153 0.7950 1.0626 +50519TIP3 H261621 3.763 10.120 19.903 -0.9128 0.5017 0.0012 +50520TIP3 OH261622 2.021 9.286 1.279 0.4333 -0.1889 -0.1760 +50520TIP3 H161623 2.022 9.197 1.315 -1.7948 -0.3745 -0.4555 +50520TIP3 H261624 2.106 9.296 1.237 0.6696 -2.2581 -0.2783 +50521TIP3 OH261625 10.338 4.222 0.508 -0.3528 0.1417 0.4272 +50521TIP3 H161626 10.246 4.196 0.503 -0.6110 1.1305 -0.4040 +50521TIP3 H261627 10.357 4.261 0.423 1.5547 -2.2084 -0.3172 +50522TIP3 OH261628 3.276 1.063 0.476 -0.5474 -0.3010 0.7289 +50522TIP3 H161629 3.324 1.076 0.557 1.2775 -0.9252 -0.1878 +50522TIP3 H261630 3.298 1.139 0.422 -0.2388 -0.7771 0.1586 +50523TIP3 OH261631 1.000 7.108 2.610 -0.2458 0.1407 -0.4131 +50523TIP3 H161632 0.948 7.027 2.613 -0.3164 0.2034 0.6390 +50523TIP3 H261633 0.968 7.159 2.685 -0.7285 1.4852 -1.5028 +50524TIP3 OH261634 9.361 9.857 3.459 0.4390 -0.3666 -0.1210 +50524TIP3 H161635 9.419 9.859 3.535 -1.1823 0.0766 1.1815 +50524TIP3 H261636 9.344 9.950 3.440 0.2639 -0.4864 -0.5671 +50525TIP3 OH261637 0.294 10.514 22.056 0.2519 -0.1972 -0.4723 +50525TIP3 H161638 0.318 10.451 21.988 0.4127 0.5185 -1.1013 +50525TIP3 H261639 0.235 10.466 22.114 -0.2106 -0.7045 -1.3482 +50526TIP3 OH261640 7.725 9.440 19.158 0.3698 0.5641 -0.5136 +50526TIP3 H161641 7.713 9.395 19.241 1.6013 -1.9039 -1.5856 +50526TIP3 H261642 7.775 9.519 19.180 0.8232 -0.1323 1.0414 +50527TIP3 OH261643 5.642 7.262 21.072 0.7065 -0.3040 -0.3926 +50527TIP3 H161644 5.671 7.351 21.049 -1.2449 0.8006 1.1155 +50527TIP3 H261645 5.690 7.206 21.011 1.7401 1.7888 -1.6663 +50528TIP3 OH261646 0.816 0.164 1.549 0.2438 0.4169 0.2794 +50528TIP3 H161647 0.806 0.192 1.458 -2.5780 1.4634 0.7925 +50528TIP3 H261648 0.755 0.220 1.598 -2.2320 -3.4392 2.1112 +50529TIP3 OH261649 11.528 3.586 20.733 -0.0047 -0.1383 -0.2448 +50529TIP3 H161650 11.545 3.541 20.651 1.2666 1.0700 -0.6825 +50529TIP3 H261651 11.499 3.674 20.707 -0.5988 -0.0759 0.5897 +50530TIP3 OH261652 2.688 7.546 0.965 0.2306 -0.0177 -0.2710 +50530TIP3 H161653 2.608 7.520 0.918 0.4288 -0.6288 -0.2764 +50530TIP3 H261654 2.670 7.636 0.993 -0.0056 0.2702 -1.2729 +50531TIP3 OH261655 0.444 1.303 1.102 -0.5262 0.3006 0.2752 +50531TIP3 H161656 0.429 1.365 1.030 1.4547 -0.8526 -1.2225 +50531TIP3 H261657 0.389 1.227 1.080 0.2580 -0.1464 -0.1611 +50532TIP3 OH261658 11.536 0.917 19.236 -0.1351 0.4832 -0.2132 +50532TIP3 H161659 11.507 0.953 19.153 0.9541 -0.3328 -0.9660 +50532TIP3 H261660 11.532 0.822 19.225 -0.2056 0.3583 0.7460 +50533TIP3 OH261661 7.690 0.437 2.983 0.4209 0.4558 0.4759 +50533TIP3 H161662 7.597 0.458 2.990 0.4464 1.2789 -1.2542 +50533TIP3 H261663 7.735 0.521 2.992 0.9339 0.2277 0.0812 +50534TIP3 OH261664 8.731 10.997 22.275 0.6092 0.6211 -0.1698 +50534TIP3 H161665 8.652 11.019 22.225 -1.3212 0.1468 2.4585 +50534TIP3 H261666 8.731 11.059 22.348 1.3798 -0.8356 1.1186 +50535TIP3 OH261667 8.476 3.078 19.319 -0.7238 -1.0111 -0.0222 +50535TIP3 H161668 8.469 3.018 19.393 -0.7080 -1.8294 -0.6729 +50535TIP3 H261669 8.561 3.058 19.279 -0.8291 -0.7299 -0.3937 +50536TIP3 OH261670 10.082 0.097 14.214 -0.0226 -0.2523 -0.4582 +50536TIP3 H161671 10.115 0.092 14.303 1.2461 -0.2772 -0.9136 +50536TIP3 H261672 10.160 0.105 14.159 -0.8380 1.4764 -1.4626 +50537TIP3 OH261673 4.870 4.536 0.068 -0.0290 -0.1883 -0.1154 +50537TIP3 H161674 4.882 4.614 0.123 -1.4095 -0.8193 1.1561 +50537TIP3 H261675 4.958 4.512 0.041 0.6999 0.2300 1.7588 +50538TIP3 OH261676 0.622 7.386 2.986 -0.0037 -0.4124 0.2805 +50538TIP3 H161677 0.618 7.436 3.068 0.6674 0.9855 -0.4901 +50538TIP3 H261678 0.680 7.438 2.930 -1.6957 -0.4748 -1.6340 +50539TIP3 OH261679 3.755 3.106 2.151 -0.1497 -0.5562 -0.7223 +50539TIP3 H161680 3.816 3.103 2.224 -0.0288 2.3002 -0.5996 +50539TIP3 H261681 3.803 3.067 2.078 0.9340 -0.4604 -0.0783 +50540TIP3 OH261682 1.831 10.261 1.921 0.3184 0.0031 0.4687 +50540TIP3 H161683 1.827 10.169 1.949 0.8746 -0.1156 0.1620 +50540TIP3 H261684 1.740 10.284 1.904 0.1339 -0.3858 0.8817 +50541TIP3 OH261685 3.258 9.920 8.859 -0.1068 -0.2165 0.4154 +50541TIP3 H161686 3.321 9.863 8.815 0.6395 0.0006 1.1948 +50541TIP3 H261687 3.298 10.007 8.857 -0.4483 -0.0475 0.7684 +50542TIP3 OH261688 0.836 9.158 2.867 -0.4174 0.0585 0.0863 +50542TIP3 H161689 0.834 9.063 2.868 -2.8022 0.0425 -0.0745 +50542TIP3 H261690 0.922 9.180 2.830 -0.2307 -2.0270 -0.8750 +50543TIP3 OH261691 10.190 8.947 21.900 -0.0683 -0.2129 0.8503 +50543TIP3 H161692 10.178 9.025 21.847 -0.5675 -1.7095 -1.3918 +50543TIP3 H261693 10.277 8.957 21.939 0.2855 1.0169 -0.1830 +50544TIP3 OH261694 8.666 1.247 20.514 0.0693 -0.3769 0.1845 +50544TIP3 H161695 8.758 1.272 20.508 -0.7899 2.9278 -1.5444 +50544TIP3 H261696 8.653 1.185 20.443 0.6474 0.3637 -0.5822 +50545TIP3 OH261697 4.591 5.022 3.363 -0.3555 -0.2034 0.5415 +50545TIP3 H161698 4.539 4.963 3.417 0.2704 -1.0583 0.2318 +50545TIP3 H261699 4.682 5.004 3.388 -0.0532 -0.6090 -0.7704 +50546TIP3 OH261700 9.075 4.242 2.791 0.3631 0.2686 0.1794 +50546TIP3 H161701 9.048 4.279 2.875 1.1632 -0.2956 0.7036 +50546TIP3 H261702 9.016 4.167 2.778 -1.1632 1.5624 -0.8154 +50547TIP3 OH261703 2.108 1.112 0.199 0.3915 0.3328 0.4177 +50547TIP3 H161704 2.031 1.076 0.153 0.9235 -0.5037 0.1563 +50547TIP3 H261705 2.180 1.102 0.137 0.8799 0.3285 0.9719 +50548TIP3 OH261706 7.569 2.142 19.498 -0.0597 0.3187 -0.3929 +50548TIP3 H161707 7.640 2.192 19.538 -0.1184 1.8572 -2.1116 +50548TIP3 H261708 7.493 2.161 19.553 0.1886 1.1411 -0.3248 +50549TIP3 OH261709 6.547 2.846 20.974 0.4591 0.4775 -0.0613 +50549TIP3 H161710 6.503 2.863 20.891 0.1999 -0.0030 -0.0250 +50549TIP3 H261711 6.595 2.927 20.992 0.6435 0.5272 -0.7523 +50550TIP3 OH261712 4.802 1.208 22.118 0.4536 -0.2268 -0.4220 +50550TIP3 H161713 4.795 1.245 22.030 1.2229 1.7543 0.2810 +50550TIP3 H261714 4.716 1.169 22.135 -1.0681 2.7142 -0.6897 +50551TIP3 OH261715 4.104 10.941 2.980 0.4528 0.3713 0.2445 +50551TIP3 H161716 4.039 10.877 2.949 1.5761 -1.0615 0.7646 +50551TIP3 H261717 4.164 10.890 3.033 0.2459 2.2421 2.4090 +50552TIP3 OH261718 4.102 9.582 19.316 0.4397 -0.1975 0.5476 +50552TIP3 H161719 4.102 9.515 19.383 -0.7270 0.3861 1.1506 +50552TIP3 H261720 4.195 9.601 19.301 0.7470 -1.2243 1.0651 +50553TIP3 OH261721 0.432 1.118 21.564 0.1501 -0.2640 -0.3022 +50553TIP3 H161722 0.463 1.206 21.543 -2.3905 0.7831 0.0881 +50553TIP3 H261723 0.393 1.086 21.482 -0.3775 -0.3766 -0.0081 +50554TIP3 OH261724 4.015 8.907 19.513 0.3984 0.2946 -0.1132 +50554TIP3 H161725 4.087 8.846 19.503 0.9346 0.6264 1.4660 +50554TIP3 H261726 4.042 8.965 19.585 -2.2997 -0.8850 2.0497 +50555TIP3 OH261727 8.125 9.166 0.608 -0.2683 0.2502 0.0692 +50555TIP3 H161728 8.089 9.156 0.697 -0.3313 -1.0183 -0.0803 +50555TIP3 H261729 8.049 9.162 0.551 -0.2880 1.6383 -0.0326 +50556TIP3 OH261730 8.688 11.139 18.595 -0.3898 0.3281 -0.0866 +50556TIP3 H161731 8.593 11.146 18.583 -0.3106 0.1841 -0.8665 +50556TIP3 H261732 8.702 11.153 18.689 -1.0934 1.2547 -0.1077 +50557TIP3 OH261733 8.471 10.387 0.857 0.1031 -0.6789 0.2426 +50557TIP3 H161734 8.383 10.420 0.839 0.8153 0.3421 -1.6253 +50557TIP3 H261735 8.462 10.338 0.939 -1.5454 2.1274 1.8915 +50558TIP3 OH261736 4.262 5.710 3.035 -0.6358 0.1026 -0.1484 +50558TIP3 H161737 4.257 5.631 3.088 2.8953 0.9202 1.7242 +50558TIP3 H261738 4.274 5.781 3.098 1.0615 1.4672 -1.8817 +50559TIP3 OH261739 8.697 1.655 2.532 0.1877 -0.1562 0.1152 +50559TIP3 H161740 8.696 1.655 2.628 0.7695 -0.1650 0.1207 +50559TIP3 H261741 8.638 1.583 2.508 -0.7530 0.4757 0.4496 +50560TIP3 OH261742 11.106 7.168 3.079 0.0946 0.0776 -0.5860 +50560TIP3 H161743 11.020 7.144 3.112 -0.2851 -0.2770 -1.8058 +50560TIP3 H261744 11.133 7.241 3.135 -0.0186 -1.2074 1.2295 +50561TIP3 OH261745 7.895 3.911 18.979 -0.1428 0.1141 0.5188 +50561TIP3 H161746 7.885 3.826 18.937 -1.3077 0.8433 -0.7691 +50561TIP3 H261747 7.944 3.963 18.916 0.3805 0.4834 1.2085 +50562TIP3 OH261748 8.153 10.745 22.423 -0.3292 -0.0043 0.8274 +50562TIP3 H161749 8.173 10.654 22.401 -0.5294 0.3536 -1.0363 +50562TIP3 H261750 8.235 10.781 22.457 0.0162 -0.6296 0.6660 +50563TIP3 OH261751 8.865 7.313 21.677 -0.2131 0.7537 0.0020 +50563TIP3 H161752 8.893 7.356 21.596 3.9176 4.5238 2.9815 +50563TIP3 H261753 8.930 7.243 21.691 -0.1732 0.9079 0.6129 +50564TIP3 OH261754 7.030 7.685 3.541 0.1172 -0.2507 0.3413 +50564TIP3 H161755 7.106 7.742 3.526 -0.4221 -0.0409 -1.9542 +50564TIP3 H261756 6.955 7.744 3.538 -0.2996 -0.7847 0.2205 +50565TIP3 OH261757 3.757 9.619 0.933 0.0609 -0.6784 -0.6483 +50565TIP3 H161758 3.677 9.568 0.944 -0.1121 -0.5968 -1.4642 +50565TIP3 H261759 3.793 9.627 1.021 -0.1972 -1.7397 -0.4346 +50566TIP3 OH261760 4.300 0.869 22.222 0.0619 0.0579 -0.0358 +50566TIP3 H161761 4.293 0.782 22.262 -0.0639 -0.2358 -0.6823 +50566TIP3 H261762 4.325 0.851 22.132 -1.2397 0.6328 -0.5342 +50567TIP3 OH261763 5.763 2.655 2.771 0.4462 -0.1156 0.0678 +50567TIP3 H161764 5.799 2.676 2.857 -1.0399 0.5012 0.5782 +50567TIP3 H261765 5.694 2.721 2.757 0.9055 0.0378 -1.7692 +50568TIP3 OH261766 8.854 9.728 22.172 0.0546 0.6383 0.3836 +50568TIP3 H161767 8.855 9.636 22.143 0.7510 0.1395 1.8974 +50568TIP3 H261768 8.888 9.777 22.097 0.8515 -0.4971 -0.0296 +50569TIP3 OH261769 5.384 9.463 20.722 -0.1476 0.7897 -0.0966 +50569TIP3 H161770 5.336 9.433 20.645 -1.3222 1.8212 0.2140 +50569TIP3 H261771 5.471 9.423 20.712 -0.5680 0.1351 -1.4539 +50570TIP3 OH261772 6.656 7.746 20.074 -0.1105 -0.2605 -0.3942 +50570TIP3 H161773 6.736 7.698 20.094 -0.1530 0.0701 0.6533 +50570TIP3 H261774 6.661 7.765 19.981 1.0724 -0.1696 -0.3272 +50571TIP3 OH261775 5.191 2.202 22.106 -0.0692 0.6180 -0.0994 +50571TIP3 H161776 5.172 2.131 22.167 0.4975 1.2185 0.8287 +50571TIP3 H261777 5.253 2.258 22.154 1.2336 0.5679 -1.6269 +50572TIP3 OH261778 8.119 7.095 21.115 0.9890 0.1622 0.1875 +50572TIP3 H161779 8.212 7.086 21.139 0.5989 -0.2029 1.6915 +50572TIP3 H261780 8.102 7.189 21.124 1.1758 0.2093 0.0606 +50573TIP3 OH261781 9.263 9.922 20.674 0.0903 0.4785 -0.2140 +50573TIP3 H161782 9.335 9.966 20.630 0.5296 1.0179 1.0105 +50573TIP3 H261783 9.226 9.988 20.733 -0.4783 -0.2161 0.2311 +50574TIP3 OH261784 8.766 3.722 18.701 -0.7289 0.5060 0.2930 +50574TIP3 H161785 8.760 3.679 18.786 1.7109 -0.2886 0.1625 +50574TIP3 H261786 8.704 3.794 18.706 -2.7484 -1.2022 1.6545 +50575TIP3 OH261787 7.506 5.976 1.425 0.3641 0.1094 -0.5453 +50575TIP3 H161788 7.548 5.896 1.458 1.4414 1.3856 1.4517 +50575TIP3 H261789 7.422 5.979 1.470 -0.7620 -1.0686 -2.4708 +50576TIP3 OH261790 8.526 6.506 19.546 0.1220 -0.2108 -0.1657 +50576TIP3 H161791 8.566 6.498 19.459 1.1229 1.0045 0.1457 +50576TIP3 H261792 8.434 6.524 19.529 0.5491 1.3015 -1.0259 +50577TIP3 OH261793 10.682 9.362 1.166 -0.0246 -0.2004 -0.1554 +50577TIP3 H161794 10.764 9.318 1.145 0.6287 -0.5330 2.6452 +50577TIP3 H261795 10.708 9.450 1.193 -0.1682 -0.9708 2.9476 +50578TIP3 OH261796 4.996 8.988 21.634 -0.2521 -0.3596 -0.0846 +50578TIP3 H161797 4.991 8.925 21.706 2.6747 -0.0609 0.5028 +50578TIP3 H261798 5.018 9.071 21.677 0.0432 0.1496 -1.1986 +50579TIP3 OH261799 11.111 0.548 1.470 0.5368 0.1212 0.7288 +50579TIP3 H161800 11.028 0.506 1.495 0.4256 0.5492 1.1058 +50579TIP3 H261801 11.177 0.481 1.485 0.0426 -1.0367 -1.8023 +50580TIP3 OH261802 3.678 1.149 19.457 0.1949 -0.6173 0.1238 +50580TIP3 H161803 3.583 1.139 19.460 -0.0295 1.1802 0.6273 +50580TIP3 H261804 3.704 1.155 19.549 0.6412 -0.0438 -0.0357 +50581TIP3 OH261805 0.404 2.284 0.768 0.5063 0.2966 0.1774 +50581TIP3 H161806 0.441 2.320 0.849 0.3818 1.1999 -0.1554 +50581TIP3 H261807 0.456 2.324 0.698 0.3810 -0.2010 -0.2053 +50582TIP3 OH261808 5.129 2.293 2.074 -0.1526 -0.0889 -0.4146 +50582TIP3 H161809 5.106 2.373 2.027 -0.6538 0.3591 0.5618 +50582TIP3 H261810 5.218 2.274 2.046 -0.9613 -0.7520 -2.7716 +50583TIP3 OH261811 9.926 5.817 19.528 0.3356 0.2617 0.2232 +50583TIP3 H161812 9.991 5.792 19.594 0.8597 -0.2075 -0.4507 +50583TIP3 H261813 9.920 5.740 19.470 -0.6574 0.3846 0.1455 +50584TIP3 OH261814 1.620 8.397 20.237 0.4780 -0.2956 -0.1728 +50584TIP3 H161815 1.704 8.353 20.253 2.7150 3.4058 -0.5345 +50584TIP3 H261816 1.603 8.382 20.143 0.9620 -0.6777 -0.2043 +50585TIP3 OH261817 2.095 2.327 19.236 -0.3257 0.2537 -0.5001 +50585TIP3 H161818 2.093 2.234 19.210 2.9360 -0.5402 1.4888 +50585TIP3 H261819 2.040 2.331 19.314 -0.9263 0.1447 -0.9087 +50586TIP3 OH261820 7.234 9.692 0.207 0.2762 -0.1022 -0.2688 +50586TIP3 H161821 7.195 9.780 0.202 1.0471 0.3375 0.9900 +50586TIP3 H261822 7.158 9.633 0.207 -0.2902 0.6042 -0.3374 +50587TIP3 OH261823 0.359 9.791 0.781 0.0546 -0.0529 0.1762 +50587TIP3 H161824 0.285 9.810 0.839 -0.2711 -0.3303 -0.1418 +50587TIP3 H261825 0.418 9.866 0.792 1.7826 -1.7110 3.5843 +50588TIP3 OH261826 1.184 1.266 1.715 0.4098 0.5384 -0.0891 +50588TIP3 H161827 1.167 1.197 1.650 -0.0940 -2.9134 3.3681 +50588TIP3 H261828 1.270 1.243 1.752 0.2643 1.8256 1.1148 +50589TIP3 OH261829 11.599 6.265 20.240 0.1456 -0.0823 0.4825 +50589TIP3 H161830 11.529 6.303 20.188 0.2558 -1.2007 -0.5261 +50589TIP3 H261831 11.564 6.265 20.330 -0.1772 1.5413 0.3794 +50590TIP3 OH261832 0.593 10.136 22.259 0.2124 0.2216 -0.4554 +50590TIP3 H161833 0.668 10.095 22.216 0.1688 0.4804 -0.7862 +50590TIP3 H261834 0.609 10.230 22.250 1.1853 0.3259 1.7868 +50591TIP3 OH261835 6.512 3.514 21.043 -0.1750 0.1733 0.5169 +50591TIP3 H161836 6.525 3.562 20.961 -1.7955 -0.2301 -0.0153 +50591TIP3 H261837 6.418 3.515 21.057 -0.2092 -2.0806 0.9430 +50592TIP3 OH261838 1.294 4.315 21.932 -0.1661 -0.7579 -0.1358 +50592TIP3 H161839 1.301 4.404 21.898 1.7312 -1.1999 -1.0424 +50592TIP3 H261840 1.303 4.324 22.027 -0.2190 0.0422 -0.2033 +50593TIP3 OH261841 5.844 6.317 20.378 -0.1421 0.0243 -0.2279 +50593TIP3 H161842 5.837 6.257 20.452 0.2453 -0.7660 -0.8105 +50593TIP3 H261843 5.786 6.390 20.400 1.1956 0.6092 1.5849 +50594TIP3 OH261844 4.621 7.636 20.640 -0.3106 0.0189 -0.5338 +50594TIP3 H161845 4.640 7.545 20.621 -1.8341 -0.4417 -0.0473 +50594TIP3 H261846 4.636 7.645 20.734 2.0497 0.9027 -0.9297 +50595TIP3 OH261847 10.010 4.466 2.484 0.5716 -0.4272 0.9319 +50595TIP3 H161848 9.995 4.464 2.390 1.6181 -0.8637 0.7634 +50595TIP3 H261849 9.990 4.556 2.510 0.0301 -0.3739 0.3446 +50596TIP3 OH261850 4.373 10.832 1.280 0.5226 -0.6459 -0.0675 +50596TIP3 H161851 4.294 10.885 1.293 1.3780 0.6161 0.1995 +50596TIP3 H261852 4.384 10.784 1.362 0.4723 -0.2034 0.2031 +50597TIP3 OH261853 3.998 9.174 19.293 0.1593 0.6268 0.7067 +50597TIP3 H161854 3.955 9.172 19.379 1.5253 -0.5063 1.4056 +50597TIP3 H261855 4.083 9.213 19.310 0.2266 0.9047 -0.2500 +50598TIP3 OH261856 11.143 3.517 2.449 0.3264 -0.0045 0.1242 +50598TIP3 H161857 11.115 3.600 2.486 1.3788 0.2966 0.2970 +50598TIP3 H261858 11.238 3.516 2.462 0.2136 -1.7673 1.2415 +50599TIP3 OH261859 10.052 6.415 18.912 -0.2212 -0.0326 0.4341 +50599TIP3 H161860 10.125 6.448 18.965 0.7857 -0.2427 -0.7743 +50599TIP3 H261861 10.084 6.417 18.822 -2.2580 1.2843 -0.3384 +50600TIP3 OH261862 3.480 4.828 1.581 -0.0214 -0.0429 -0.0828 +50600TIP3 H161863 3.532 4.764 1.629 0.2496 0.0003 -0.3146 +50600TIP3 H261864 3.427 4.871 1.648 -0.1903 -0.4929 0.0767 +50601TIP3 OH261865 6.957 6.007 20.294 -0.4646 0.0976 0.3190 +50601TIP3 H161866 6.995 6.093 20.276 0.4224 -0.2848 0.2987 +50601TIP3 H261867 6.911 5.984 20.213 -1.5467 0.9706 0.6679 +50602TIP3 OH261868 10.069 10.242 19.073 -0.2159 0.1182 -0.4059 +50602TIP3 H161869 10.149 10.276 19.033 0.4627 -0.0295 0.8076 +50602TIP3 H261870 10.075 10.266 19.165 -1.5423 0.0427 -0.2706 +50603TIP3 OH261871 10.180 9.257 19.802 0.0423 -0.3069 0.2984 +50603TIP3 H161872 10.104 9.308 19.829 0.3723 0.0528 0.5609 +50603TIP3 H261873 10.201 9.290 19.714 -0.2145 -0.5390 0.1465 +50604TIP3 OH261874 10.441 0.268 20.409 -0.1835 0.3280 -0.0496 +50604TIP3 H161875 10.450 0.356 20.445 -0.0364 0.1277 0.4126 +50604TIP3 H261876 10.515 0.258 20.349 0.4267 0.1350 0.7140 +50605TIP3 OH261877 1.674 9.677 3.109 -0.0189 0.0568 0.8259 +50605TIP3 H161878 1.598 9.705 3.161 1.1371 1.5000 1.8175 +50605TIP3 H261879 1.734 9.751 3.113 1.5463 -1.1243 0.2471 +50606TIP3 OH261880 5.381 6.652 20.038 0.4092 0.7703 -0.6241 +50606TIP3 H161881 5.463 6.627 20.081 0.2149 0.8019 -0.2297 +50606TIP3 H261882 5.326 6.574 20.048 -0.4251 1.5266 1.1670 +50607TIP3 OH261883 6.644 4.015 12.038 0.2399 -0.5778 0.6628 +50607TIP3 H161884 6.683 4.034 12.124 1.1852 2.5689 -0.3464 +50607TIP3 H261885 6.550 4.030 12.051 0.4573 0.6037 1.0119 +50608TIP3 OH261886 2.629 9.854 8.770 -0.0406 0.1683 -0.0960 +50608TIP3 H161887 2.718 9.817 8.772 0.1328 0.5323 2.9149 +50608TIP3 H261888 2.580 9.802 8.834 -0.8270 2.5588 1.3931 +50609TIP3 OH261889 9.222 4.776 9.495 0.0450 -0.5067 0.1795 +50609TIP3 H161890 9.161 4.842 9.462 -1.2293 -0.5547 2.2553 +50609TIP3 H261891 9.309 4.813 9.478 -0.6195 1.1403 0.1727 +50610TIP3 OH261892 8.266 1.034 12.383 0.3666 0.3059 0.2756 +50610TIP3 H161893 8.222 1.044 12.299 0.2200 0.3578 0.3592 +50610TIP3 H261894 8.196 1.033 12.448 0.4059 -0.7129 0.3201 +50611TIP3 OH261895 9.850 0.214 9.428 -0.3931 -0.2374 -0.0125 +50611TIP3 H161896 9.798 0.274 9.482 -1.8300 -0.6784 -0.8732 +50611TIP3 H261897 9.932 0.203 9.477 -2.1606 -1.7852 2.8822 +50612TIP3 OH261898 10.103 11.601 12.730 0.0679 0.1144 0.5833 +50612TIP3 H161899 10.196 11.583 12.739 0.2195 0.9617 0.8305 +50612TIP3 H261900 10.076 11.553 12.652 0.1519 -2.1632 1.8834 +50613TIP3 OH261901 2.101 2.980 9.244 0.1925 -0.0500 0.0992 +50613TIP3 H161902 2.124 3.038 9.316 -1.0075 -0.0271 0.4847 +50613TIP3 H261903 2.185 2.952 9.208 0.8001 0.5769 0.9897 +50614TIP3 OH261904 3.390 11.192 11.762 -0.6276 0.1038 -0.4115 +50614TIP3 H161905 3.356 11.116 11.716 0.7807 -0.7897 -0.0300 +50614TIP3 H261906 3.393 11.261 11.695 -1.3380 -0.3380 -0.9114 +50615TIP3 OH261907 8.466 8.684 8.479 -0.2753 0.2881 1.2372 +50615TIP3 H161908 8.511 8.746 8.536 -1.3262 1.1856 1.1329 +50615TIP3 H261909 8.394 8.650 8.532 -0.6433 0.3518 0.7877 +50616TIP3 OH261910 6.734 1.931 7.239 0.6720 0.3948 0.5666 +50616TIP3 H161911 6.811 1.983 7.217 -1.3220 2.5911 -2.0597 +50616TIP3 H261912 6.673 1.994 7.278 -1.2898 -0.1565 -1.3699 +50617TIP3 OH261913 7.208 5.821 11.839 -0.5245 -0.4076 -0.9004 +50617TIP3 H161914 7.194 5.911 11.870 0.8585 -0.5153 0.1154 +50617TIP3 H261915 7.203 5.828 11.744 -0.2267 0.7849 -0.8487 +50618TIP3 OH261916 3.533 7.914 12.952 0.9441 0.3594 -0.0835 +50618TIP3 H161917 3.490 7.897 12.868 -2.8862 1.2172 1.4763 +50618TIP3 H261918 3.561 7.827 12.982 -0.7692 -0.4825 -0.7647 +50619TIP3 OH261919 10.329 3.241 12.404 0.0833 0.1676 -0.5096 +50619TIP3 H161920 10.356 3.285 12.324 0.8997 1.2161 0.3097 +50619TIP3 H261921 10.402 3.184 12.427 -0.1302 -0.0971 -0.4807 +50620TIP3 OH261922 7.554 1.665 12.211 -0.4157 0.1474 0.6905 +50620TIP3 H161923 7.514 1.742 12.251 -0.3913 0.3818 0.2635 +50620TIP3 H261924 7.515 1.659 12.124 0.6559 0.5364 0.1616 +50621TIP3 OH261925 8.855 1.031 7.631 0.5672 -0.3593 -0.2325 +50621TIP3 H161926 8.949 1.029 7.614 0.3617 -1.1252 -1.3672 +50621TIP3 H261927 8.820 1.092 7.566 0.3231 0.2527 0.4609 +50622TIP3 OH261928 6.418 3.356 12.112 -0.2454 0.1165 -0.0371 +50622TIP3 H161929 6.478 3.292 12.151 -0.9251 -0.3642 0.2533 +50622TIP3 H261930 6.454 3.441 12.136 0.8027 -0.1476 -0.6315 +50623TIP3 OH261931 6.690 11.043 10.109 -0.4302 0.2728 -0.3286 +50623TIP3 H161932 6.702 10.948 10.103 -1.0769 -0.0246 2.0914 +50623TIP3 H261933 6.646 11.066 10.028 -3.1625 -2.0450 0.3349 +50624TIP3 OH261934 9.711 5.794 11.396 0.3360 -0.2756 -0.4525 +50624TIP3 H161935 9.706 5.856 11.323 -0.0312 -1.1151 -1.1604 +50624TIP3 H261936 9.750 5.844 11.468 -0.7366 1.0259 -0.7343 +50625TIP3 OH261937 10.658 7.186 11.297 -0.7470 -0.5599 -0.2358 +50625TIP3 H161938 10.657 7.241 11.376 0.2110 -1.5130 0.4714 +50625TIP3 H261939 10.645 7.097 11.330 1.1899 -1.1529 -0.9828 +50626TIP3 OH261940 7.239 9.126 8.855 -0.3539 0.3375 -0.2200 +50626TIP3 H161941 7.295 9.155 8.783 0.1396 3.1470 1.1959 +50626TIP3 H261942 7.297 9.077 8.913 0.3391 1.8561 0.4238 +50627TIP3 OH261943 0.315 9.521 15.131 -1.1964 -0.2232 -0.3322 +50627TIP3 H161944 0.332 9.615 15.124 -2.7759 0.1918 0.7597 +50627TIP3 H261945 0.343 9.485 15.047 -1.1591 1.3294 -1.0298 +50628TIP3 OH261946 6.477 3.925 11.070 0.1191 -0.1536 0.2695 +50628TIP3 H161947 6.545 3.860 11.053 -0.0378 -1.3141 3.4451 +50628TIP3 H261948 6.525 4.006 11.089 0.3705 0.2468 -1.7981 +50629TIP3 OH261949 8.322 4.205 11.051 0.1440 0.1236 -0.4229 +50629TIP3 H161950 8.233 4.226 11.076 -0.1360 -0.9735 -0.4434 +50629TIP3 H261951 8.314 4.161 10.966 0.4057 -2.2976 0.7063 +50630TIP3 OH261952 0.526 5.927 14.757 -0.3600 -0.0937 -0.1770 +50630TIP3 H161953 0.442 5.948 14.797 -0.3605 0.7152 -0.5706 +50630TIP3 H261954 0.506 5.915 14.664 0.1459 1.6097 -0.5563 +50631TIP3 OH261955 3.930 10.192 10.934 -0.6427 0.0060 0.4420 +50631TIP3 H161956 3.947 10.202 10.840 0.6148 -0.0051 0.6406 +50631TIP3 H261957 3.995 10.128 10.963 -0.5906 0.4886 1.4311 +50632TIP3 OH261958 10.113 10.951 11.964 0.1545 0.1551 0.1733 +50632TIP3 H161959 10.049 10.912 12.024 0.1749 -0.0426 0.0644 +50632TIP3 H261960 10.197 10.922 11.997 0.4164 2.6541 2.0239 +50633TIP3 OH261961 9.162 1.470 9.170 0.2789 0.0545 0.5191 +50633TIP3 H161962 9.253 1.459 9.200 0.5821 0.8952 -0.0572 +50633TIP3 H261963 9.145 1.394 9.116 0.6829 -0.0498 0.5360 +50634TIP3 OH261964 8.055 8.862 14.357 0.1832 0.2159 -0.0398 +50634TIP3 H161965 8.014 8.924 14.418 -1.8226 -0.5696 -0.5132 +50634TIP3 H261966 8.035 8.776 14.393 -1.2858 -0.2793 -1.8740 +50635TIP3 OH261967 10.156 0.918 10.841 0.1701 0.1872 0.4683 +50635TIP3 H161968 10.237 0.868 10.839 -0.0556 -0.1584 -0.3134 +50635TIP3 H261969 10.097 0.871 10.782 -0.6201 0.3956 1.0733 +50636TIP3 OH261970 10.512 1.619 11.252 -0.7836 0.2389 0.1597 +50636TIP3 H161971 10.534 1.600 11.343 0.0773 2.1228 0.3878 +50636TIP3 H261972 10.550 1.705 11.236 -2.6913 0.8604 -1.3666 +50637TIP3 OH261973 6.726 4.276 10.113 0.9678 -0.8241 0.5544 +50637TIP3 H161974 6.671 4.327 10.172 0.7018 -0.1670 -0.2404 +50637TIP3 H261975 6.768 4.341 10.056 1.1160 -1.4383 -0.0617 +50638TIP3 OH261976 4.609 8.607 8.298 -0.0388 -0.6168 -0.1651 +50638TIP3 H161977 4.617 8.558 8.216 -0.6097 1.7074 -1.7101 +50638TIP3 H261978 4.699 8.623 8.325 0.1733 -0.5565 -0.8830 +50639TIP3 OH261979 8.100 10.951 7.773 0.0269 0.1471 0.0476 +50639TIP3 H161980 8.142 10.993 7.848 -0.5052 -0.2887 0.5966 +50639TIP3 H261981 8.136 10.862 7.772 -0.1601 0.0725 -0.0620 +50640TIP3 OH261982 5.229 0.091 13.850 0.0044 -0.3997 -0.0510 +50640TIP3 H161983 5.301 0.067 13.908 2.2164 2.8177 -1.2087 +50640TIP3 H261984 5.181 0.159 13.897 -0.4327 -0.3700 -0.5323 +50641TIP3 OH261985 1.034 2.514 12.394 0.0904 -0.0190 -0.0396 +50641TIP3 H161986 0.988 2.540 12.474 0.0766 1.9286 -0.6361 +50641TIP3 H261987 0.990 2.563 12.325 1.9699 0.6084 -0.8547 +50642TIP3 OH261988 9.751 9.103 8.706 -0.1597 0.0076 -0.4950 +50642TIP3 H161989 9.800 9.055 8.772 -1.1946 1.2027 1.2151 +50642TIP3 H261990 9.666 9.118 8.746 -0.7983 0.8681 -2.0869 +50643TIP3 OH261991 1.707 3.039 8.048 0.2206 -0.1661 -0.5068 +50643TIP3 H161992 1.637 2.998 7.997 0.6338 -0.4007 -0.9069 +50643TIP3 H261993 1.770 2.968 8.062 -0.2264 -0.3028 1.0034 +50644TIP3 OH261994 9.434 3.438 13.526 -0.7223 0.0467 0.1709 +50644TIP3 H161995 9.447 3.356 13.479 0.0337 1.0376 -1.4398 +50644TIP3 H261996 9.349 3.470 13.494 0.2185 1.1839 -1.3476 +50645TIP3 OH261997 7.395 0.912 14.262 0.5156 0.0975 0.3765 +50645TIP3 H161998 7.486 0.909 14.235 -0.0077 0.4064 -1.5484 +50645TIP3 H261999 7.346 0.881 14.186 -1.1196 2.1641 0.5067 +50646TIP3 OH262000 1.441 5.072 10.887 0.1254 0.2059 0.0171 +50646TIP3 H162001 1.372 5.086 10.952 -0.0476 -0.5088 -0.0057 +50646TIP3 H262002 1.482 4.990 10.913 -0.1980 -0.2900 -0.9888 +50647TIP3 OH262003 10.918 4.153 9.177 -0.0302 -0.3125 0.1412 +50647TIP3 H162004 10.974 4.081 9.205 -0.6146 -0.4078 1.1070 +50647TIP3 H262005 10.894 4.198 9.259 0.4755 1.0858 -0.4508 +50648TIP3 OH262006 5.142 3.956 12.800 -0.7884 -0.1947 0.3935 +50648TIP3 H162007 5.062 3.937 12.750 -0.2295 -0.4147 -0.4325 +50648TIP3 H262008 5.126 4.042 12.839 -1.7415 -0.5777 0.8915 +50649TIP3 OH262009 7.641 1.117 10.812 -0.1116 0.1891 0.9980 +50649TIP3 H162010 7.622 1.040 10.865 1.0086 0.3538 1.6673 +50649TIP3 H262011 7.613 1.191 10.866 -0.7873 0.2755 0.5348 +50650TIP3 OH262012 11.206 6.348 13.725 0.7002 -0.6803 -0.3735 +50650TIP3 H162013 11.131 6.394 13.762 0.4295 -0.0250 -1.6674 +50650TIP3 H262014 11.241 6.297 13.798 -1.9379 -2.2962 -0.1041 +50651TIP3 OH262015 9.111 3.251 12.967 0.1134 -0.1615 -0.0054 +50651TIP3 H162016 9.057 3.287 13.038 0.4369 0.2231 0.0466 +50651TIP3 H262017 9.197 3.237 13.007 0.6065 1.0697 -0.5979 +50652TIP3 OH262018 10.279 10.970 14.429 0.2089 -0.4823 -0.2315 +50652TIP3 H162019 10.293 11.046 14.487 0.6452 0.0648 -1.0310 +50652TIP3 H262020 10.296 10.894 14.485 -1.4700 -0.0718 0.9461 +50653TIP3 OH262021 8.883 7.534 9.124 0.0865 0.5247 -0.5794 +50653TIP3 H162022 8.841 7.607 9.169 0.7168 1.9853 -2.2310 +50653TIP3 H262023 8.834 7.457 9.151 -1.0026 1.6263 0.7297 +50654TIP3 OH262024 5.546 4.733 12.870 0.6589 0.3168 0.3030 +50654TIP3 H162025 5.625 4.683 12.849 -0.0899 -0.5481 -0.4987 +50654TIP3 H262026 5.474 4.681 12.834 -0.2001 1.5987 0.1255 +50655TIP3 OH262027 8.749 6.752 10.788 0.2682 0.6384 -0.0361 +50655TIP3 H162028 8.691 6.768 10.862 -0.6892 0.5073 -0.7440 +50655TIP3 H262029 8.790 6.668 10.808 -0.6150 0.1936 -0.0314 +50656TIP3 OH262030 1.118 2.030 9.596 0.3891 -0.1652 -0.3663 +50656TIP3 H162031 1.203 1.991 9.614 -0.2541 -1.7014 -0.4437 +50656TIP3 H262032 1.086 1.983 9.519 -0.1184 1.0619 -0.9204 +50657TIP3 OH262033 5.108 7.579 14.456 0.3615 0.1190 -0.4272 +50657TIP3 H162034 5.120 7.669 14.426 0.3707 -0.2736 -1.6454 +50657TIP3 H262035 5.027 7.581 14.507 1.3872 1.1954 1.2391 +50658TIP3 OH262036 0.974 9.234 8.057 -0.1266 -0.6436 -0.1407 +50658TIP3 H162037 1.047 9.251 8.116 -0.3869 1.4645 -0.3243 +50658TIP3 H262038 0.899 9.216 8.114 0.1349 -0.9895 0.0937 +50659TIP3 OH262039 1.680 2.383 13.065 0.2522 -0.4289 1.0882 +50659TIP3 H162040 1.747 2.315 13.075 -0.1685 -0.7724 1.6922 +50659TIP3 H262041 1.692 2.439 13.142 0.7538 0.3271 0.4665 +50660TIP3 OH262042 9.991 5.569 13.739 -0.3743 -0.4062 0.2510 +50660TIP3 H162043 10.037 5.523 13.669 0.6958 1.1323 -0.0928 +50660TIP3 H262044 10.058 5.624 13.780 -2.0299 2.7807 -0.9685 +50661TIP3 OH262045 2.707 7.104 9.784 -0.4037 -0.3338 -0.2982 +50661TIP3 H162046 2.631 7.062 9.742 -0.1503 -0.7772 -0.3157 +50661TIP3 H262047 2.771 7.112 9.714 -0.3330 -0.2130 -0.2189 +50662TIP3 OH262048 10.248 2.050 8.707 -0.8224 0.5571 -0.4727 +50662TIP3 H162049 10.247 1.962 8.744 -0.3608 1.2101 1.1785 +50662TIP3 H262050 10.155 2.075 8.702 -0.8797 0.7185 0.9712 +50663TIP3 OH262051 9.968 0.073 13.189 -0.6735 0.3700 0.2070 +50663TIP3 H162052 9.975 0.168 13.203 1.3454 0.3415 -0.2917 +50663TIP3 H262053 9.935 0.065 13.099 -0.3202 0.6114 0.0529 +50664TIP3 OH262054 10.187 5.765 14.477 0.3908 0.2122 -0.5141 +50664TIP3 H162055 10.283 5.756 14.469 0.5647 2.1127 -0.9980 +50664TIP3 H262056 10.157 5.779 14.387 -0.7635 -3.1805 -0.8097 +50665TIP3 OH262057 3.051 11.592 11.130 0.0544 -0.9354 -0.0633 +50665TIP3 H162058 3.003 11.621 11.208 -0.7646 -1.0097 -0.5301 +50665TIP3 H262059 3.031 11.498 11.123 1.6134 -1.3499 0.6755 +50666TIP3 OH262060 9.553 0.416 14.013 -0.4849 0.2359 0.1811 +50666TIP3 H162061 9.554 0.383 13.923 0.1310 0.8217 -0.0378 +50666TIP3 H262062 9.599 0.500 14.009 -0.3921 0.2430 1.0508 +50667TIP3 OH262063 6.272 5.831 14.412 -0.4269 -0.0212 0.2685 +50667TIP3 H162064 6.280 5.911 14.359 1.2358 0.3197 0.9560 +50667TIP3 H262065 6.187 5.839 14.456 -1.1132 0.4507 -1.0817 +50668TIP3 OH262066 10.565 1.879 11.966 -0.7049 -0.0243 -0.1953 +50668TIP3 H162067 10.586 1.864 11.873 -0.5388 -1.2156 0.0157 +50668TIP3 H262068 10.486 1.933 11.964 0.4112 1.6462 -1.0184 +50669TIP3 OH262069 4.740 6.760 11.442 0.0928 -0.7661 -0.3269 +50669TIP3 H162070 4.735 6.837 11.498 0.2461 0.4562 -1.9012 +50669TIP3 H262071 4.676 6.776 11.373 0.4181 -1.8509 -0.9070 +50670TIP3 OH262072 3.256 1.005 8.028 0.0817 0.0366 -0.0698 +50670TIP3 H162073 3.247 0.913 8.053 0.2238 -0.1122 -0.5674 +50670TIP3 H262074 3.217 1.011 7.941 1.7417 0.0523 -0.8576 +50671TIP3 OH262075 9.624 3.074 9.123 -0.3523 0.2641 -0.0967 +50671TIP3 H162076 9.598 2.992 9.082 1.7689 0.1099 -1.3066 +50671TIP3 H262077 9.653 3.049 9.211 0.6330 -0.3691 -0.5896 +50672TIP3 OH262078 10.839 0.135 7.692 -0.3307 -0.3555 -0.2251 +50672TIP3 H162079 10.930 0.125 7.662 -0.4197 0.5629 -0.8461 +50672TIP3 H262080 10.801 0.048 7.680 0.6053 -0.8914 0.5466 +50673TIP3 OH262081 8.598 3.367 11.761 -0.1012 -1.3255 0.5154 +50673TIP3 H162082 8.595 3.461 11.740 0.6753 -1.1300 1.2434 +50673TIP3 H262083 8.578 3.324 11.678 1.9170 -0.5529 -0.4374 +50674TIP3 OH262084 7.876 0.800 10.664 -0.6628 0.1536 -0.0963 +50674TIP3 H162085 7.939 0.860 10.705 -0.8306 -0.9170 1.8186 +50674TIP3 H262086 7.931 0.733 10.622 -0.5078 0.7135 -0.8121 +50675TIP3 OH262087 8.496 10.596 14.681 -0.4118 -0.0404 -0.4376 +50675TIP3 H162088 8.437 10.650 14.733 -0.6884 -0.1971 -0.5879 +50675TIP3 H262089 8.580 10.641 14.686 -0.1125 -0.7306 1.2020 +50676TIP3 OH262090 2.221 4.563 9.324 -0.4236 0.4324 -0.9519 +50676TIP3 H162091 2.181 4.617 9.255 1.0315 -1.0159 -3.0727 +50676TIP3 H262092 2.148 4.538 9.380 -1.3247 3.5834 -0.5046 +50677TIP3 OH262093 5.151 1.467 11.963 -0.3333 0.0477 -0.3233 +50677TIP3 H162094 5.077 1.452 12.022 -0.4450 -0.5958 -0.6102 +50677TIP3 H262095 5.191 1.381 11.953 0.6491 0.4488 0.0718 +50678TIP3 OH262096 4.213 10.776 11.481 -0.0031 0.2309 -0.4016 +50678TIP3 H162097 4.296 10.824 11.486 -0.3955 1.2209 -2.6067 +50678TIP3 H262098 4.221 10.720 11.404 -0.4341 -1.6481 0.8421 +50679TIP3 OH262099 5.851 8.615 13.307 0.1092 0.0034 0.0481 +50679TIP3 H162100 5.938 8.652 13.324 0.4308 -0.2741 -0.9228 +50679TIP3 H262101 5.819 8.662 13.230 0.3515 -1.3978 -0.9524 +50680TIP3 OH262102 9.007 2.004 10.801 0.1398 0.0136 0.7111 +50680TIP3 H162103 9.088 2.055 10.801 2.0274 -2.8038 -0.1049 +50680TIP3 H262104 9.012 1.950 10.722 -2.1123 -0.9431 1.1438 +50681TIP3 OH262105 5.598 9.614 7.272 -0.0774 0.3866 0.0228 +50681TIP3 H162106 5.541 9.590 7.199 -1.2889 1.0401 0.7235 +50681TIP3 H262107 5.561 9.696 7.305 -0.1515 -0.3791 1.9614 +50682TIP3 OH262108 10.599 3.369 13.504 0.3843 0.0979 0.1738 +50682TIP3 H162109 10.541 3.356 13.579 -0.4677 -0.6275 -0.5745 +50682TIP3 H262110 10.566 3.307 13.438 2.7047 -1.1475 0.0910 +50683TIP3 OH262111 5.204 9.985 7.642 0.1033 -0.0228 -0.3299 +50683TIP3 H162112 5.189 9.914 7.580 -2.0053 -0.2403 0.3311 +50683TIP3 H262113 5.288 9.966 7.682 1.1655 -0.2839 -2.5434 +50684TIP3 OH262114 8.741 2.796 12.998 0.3131 -0.2971 -0.3420 +50684TIP3 H162115 8.800 2.869 12.981 0.7776 -1.1227 -2.5829 +50684TIP3 H262116 8.683 2.794 12.922 -0.3079 -1.6777 0.1353 +50685TIP3 OH262117 9.787 0.585 7.617 -0.0276 0.1089 0.3748 +50685TIP3 H162118 9.817 0.500 7.649 0.4458 0.3661 0.6370 +50685TIP3 H262119 9.813 0.646 7.686 -0.0914 0.5056 0.0481 +50686TIP3 OH262120 7.370 0.581 12.381 0.2468 0.1305 0.1204 +50686TIP3 H162121 7.329 0.498 12.359 1.6263 -0.6248 0.2380 +50686TIP3 H262122 7.312 0.648 12.345 -0.1734 -0.9179 -1.2081 +50687TIP3 OH262123 8.910 3.945 12.835 0.1492 0.1482 -0.2284 +50687TIP3 H162124 8.877 4.023 12.791 0.3137 -0.0877 -0.7715 +50687TIP3 H262125 9.005 3.951 12.827 0.2887 0.8566 1.3820 +50688TIP3 OH262126 4.391 6.000 13.152 -0.0419 0.1338 -0.1847 +50688TIP3 H162127 4.475 6.028 13.116 1.4432 -0.4449 2.5143 +50688TIP3 H262128 4.384 6.048 13.235 -1.1601 -1.6569 0.8243 +50689TIP3 OH262129 7.518 8.133 15.043 0.9770 -0.6627 0.4260 +50689TIP3 H162130 7.556 8.218 15.062 -0.1420 -0.5179 2.1813 +50689TIP3 H262131 7.465 8.112 15.119 -0.5988 -1.9134 -0.9335 +50690TIP3 OH262132 7.114 1.458 10.949 0.3685 0.0362 0.3733 +50690TIP3 H162133 7.087 1.538 10.905 -0.4787 -0.0937 0.6314 +50690TIP3 H262134 7.139 1.398 10.879 1.7498 0.7646 0.2037 +50691TIP3 OH262135 8.838 4.921 15.031 -0.3318 0.1631 0.1823 +50691TIP3 H162136 8.743 4.904 15.027 -0.4902 1.0759 -0.2783 +50691TIP3 H262137 8.849 5.004 14.985 0.6241 0.3848 0.7925 +50692TIP3 OH262138 1.837 0.373 11.590 -0.5104 -0.3807 0.5547 +50692TIP3 H162139 1.912 0.394 11.535 -0.4004 -1.9315 0.0678 +50692TIP3 H262140 1.762 0.412 11.544 -0.0130 1.4708 1.2208 +50693TIP3 OH262141 2.789 4.832 10.787 0.5790 0.0591 -0.2373 +50693TIP3 H162142 2.868 4.850 10.837 0.0919 -0.1409 0.6288 +50693TIP3 H262143 2.811 4.757 10.732 0.5073 -1.0957 1.2279 +50694TIP3 OH262144 6.849 3.339 11.829 -0.0349 0.0101 -0.1946 +50694TIP3 H162145 6.762 3.353 11.866 0.3625 0.0050 0.7504 +50694TIP3 H262146 6.902 3.411 11.863 0.2394 0.2460 -1.0964 +50695TIP3 OH262147 11.373 1.688 13.578 0.1036 -0.3071 0.0266 +50695TIP3 H162148 11.384 1.631 13.654 -2.5657 0.2196 0.9076 +50695TIP3 H262149 11.349 1.629 13.507 1.8325 -0.7096 -0.2738 +50696TIP3 OH262150 8.768 9.025 10.972 0.1568 -0.3300 0.3347 +50696TIP3 H162151 8.726 9.095 10.922 -0.9594 -0.5626 0.9139 +50696TIP3 H262152 8.837 9.069 11.022 -0.1196 0.2526 0.2112 +50697TIP3 OH262153 5.450 1.013 13.201 0.4469 0.7418 -0.0750 +50697TIP3 H162154 5.385 1.084 13.203 0.4212 0.7058 1.0326 +50697TIP3 H262155 5.401 0.936 13.229 0.3740 0.1679 -1.6836 +50698TIP3 OH262156 9.331 11.332 11.904 0.3984 -0.1850 0.1443 +50698TIP3 H162157 9.378 11.305 11.825 -0.5940 -1.0158 -0.1995 +50698TIP3 H262158 9.343 11.259 11.965 1.1486 0.4480 0.7668 +50699TIP3 OH262159 6.291 8.847 9.005 0.4497 0.1134 -0.5512 +50699TIP3 H162160 6.267 8.799 9.085 0.7366 1.4147 0.3598 +50699TIP3 H262161 6.266 8.937 9.023 1.0085 0.5294 -1.7382 +50700TIP3 OH262162 1.404 3.182 14.245 -0.2152 0.6906 0.3562 +50700TIP3 H162163 1.434 3.130 14.320 0.4494 1.8789 0.9370 +50700TIP3 H262164 1.435 3.270 14.263 1.0510 0.7791 -1.9189 +50701TIP3 OH262165 9.854 3.932 8.092 0.0659 -0.2215 0.1843 +50701TIP3 H162166 9.839 3.894 8.005 0.0830 0.6475 -0.2046 +50701TIP3 H262167 9.872 4.024 8.075 0.4564 -0.1253 1.0870 +50702TIP3 OH262168 8.796 1.610 9.045 0.0786 0.1909 0.3832 +50702TIP3 H162169 8.852 1.686 9.063 0.1126 0.1428 0.4820 +50702TIP3 H262170 8.707 1.644 9.048 0.0793 0.1631 0.7485 +50703TIP3 OH262171 4.557 1.140 10.396 0.5043 0.3798 0.2449 +50703TIP3 H162172 4.528 1.096 10.476 1.7815 -0.8841 0.0586 +50703TIP3 H262173 4.620 1.206 10.427 1.9594 -0.9548 0.2355 +50704TIP3 OH262174 7.833 7.697 8.958 -0.3569 -0.2782 -0.3395 +50704TIP3 H162175 7.828 7.609 8.995 0.4671 0.1459 0.8062 +50704TIP3 H262176 7.894 7.690 8.885 -0.1848 -0.6221 -0.1594 +50705TIP3 OH262177 1.626 9.772 7.763 0.6320 0.1350 -0.3985 +50705TIP3 H162178 1.547 9.733 7.800 0.9728 1.3529 1.7773 +50705TIP3 H262179 1.596 9.820 7.686 -0.7920 0.6185 0.4200 +50706TIP3 OH262180 9.373 6.989 12.282 0.1817 0.2092 0.2117 +50706TIP3 H162181 9.345 6.902 12.253 -0.2941 0.2079 0.6653 +50706TIP3 H262182 9.337 6.997 12.370 -0.2143 1.0825 -0.0309 +50707TIP3 OH262183 5.656 10.185 14.430 0.1922 -0.0600 0.4492 +50707TIP3 H162184 5.686 10.106 14.384 -0.5700 -0.0839 -0.0190 +50707TIP3 H262185 5.736 10.223 14.467 0.5647 -1.0613 0.6973 +50708TIP3 OH262186 8.713 4.525 14.793 0.0941 0.2663 0.5471 +50708TIP3 H162187 8.724 4.495 14.703 2.8120 0.8223 0.6039 +50708TIP3 H262188 8.682 4.616 14.784 0.3774 0.3286 0.1643 +50709TIP3 OH262189 6.540 10.323 8.186 0.1292 0.0940 -0.0276 +50709TIP3 H162190 6.490 10.339 8.266 1.0481 1.4795 0.2938 +50709TIP3 H262191 6.544 10.408 8.143 -0.1282 -0.5847 -1.4272 +50710TIP3 OH262192 2.961 4.202 11.586 -0.2061 -0.2505 0.4265 +50710TIP3 H162193 2.869 4.227 11.595 -0.3718 -0.3462 -0.8372 +50710TIP3 H262194 2.995 4.205 11.675 -1.3057 0.2697 0.8510 +50711TIP3 OH262195 10.517 9.531 11.772 0.2205 -0.1102 0.2453 +50711TIP3 H162196 10.450 9.561 11.834 0.7864 -1.7077 1.7023 +50711TIP3 H262197 10.529 9.605 11.713 -0.6276 1.3613 1.8084 +50712TIP3 OH262198 7.296 9.745 11.806 -0.0389 0.2469 -0.7587 +50712TIP3 H162199 7.205 9.714 11.815 0.2411 -0.5304 -0.5452 +50712TIP3 H262200 7.308 9.756 11.712 -0.1563 -0.2720 -0.8386 +50713TIP3 OH262201 0.098 8.104 13.307 0.3328 0.6703 -0.2475 +50713TIP3 H162202 0.189 8.121 13.332 -0.0851 0.6754 1.4003 +50713TIP3 H262203 0.055 8.082 13.389 -1.1836 0.7650 -0.9912 +50714TIP3 OH262204 11.365 1.930 14.143 -0.3143 0.0659 0.6107 +50714TIP3 H162205 11.427 1.980 14.197 -0.6723 -0.8300 1.8992 +50714TIP3 H262206 11.327 1.995 14.084 0.6940 0.9273 0.8738 +50715TIP3 OH262207 0.060 1.113 12.273 0.2466 0.2875 0.3041 +50715TIP3 H162208 -0.035 1.127 12.271 0.4103 1.4001 -0.6066 +50715TIP3 H262209 0.081 1.074 12.188 0.6101 0.0216 0.5114 +50716TIP3 OH262210 8.088 0.152 13.032 -0.1992 -0.5410 0.1644 +50716TIP3 H162211 7.994 0.133 13.030 -0.5867 1.1738 0.3390 +50716TIP3 H262212 8.111 0.173 12.941 -0.0462 -0.6706 0.1724 +50717TIP3 OH262213 0.978 9.228 12.352 -0.2502 1.1041 -0.1731 +50717TIP3 H162214 0.909 9.293 12.361 0.8106 2.1076 1.2443 +50717TIP3 H262215 1.058 9.275 12.376 0.8441 -0.1715 -1.2008 +50718TIP3 OH262216 0.363 10.086 10.452 -0.0979 0.0028 -0.0183 +50718TIP3 H162217 0.446 10.051 10.483 0.1916 1.2228 0.6291 +50718TIP3 H262218 0.386 10.169 10.409 -0.8956 -0.0047 -0.4842 +50719TIP3 OH262219 1.008 2.305 13.865 -0.0883 0.3888 -0.4184 +50719TIP3 H162220 0.928 2.320 13.917 -1.2926 0.0318 -2.0979 +50719TIP3 H262221 1.056 2.388 13.871 -1.1249 1.0059 -0.2644 +50720TIP3 OH262222 9.352 2.858 7.508 -0.6459 0.5204 0.6167 +50720TIP3 H162223 9.287 2.926 7.494 -1.0396 -0.4960 -3.6281 +50720TIP3 H262224 9.308 2.776 7.487 1.5266 -0.3295 -1.1014 +50721TIP3 OH262225 6.964 2.222 8.013 -0.3938 0.2428 -0.0743 +50721TIP3 H162226 6.897 2.162 8.046 -1.4573 1.0040 -0.7545 +50721TIP3 H262227 6.988 2.186 7.927 -0.5308 0.4191 -0.1866 +50722TIP3 OH262228 8.505 0.375 9.184 -0.1711 0.0470 -0.7076 +50722TIP3 H162229 8.510 0.393 9.091 0.5672 -1.5399 -1.0167 +50722TIP3 H262230 8.503 0.279 9.190 -0.9035 0.1230 0.8775 +50723TIP3 OH262231 6.010 3.118 9.316 0.3522 -0.9349 0.3539 +50723TIP3 H162232 6.009 3.198 9.369 2.1779 -0.1824 -0.6492 +50723TIP3 H262233 6.084 3.068 9.349 0.1897 -1.4667 -0.0723 +50724TIP3 OH262234 8.129 7.805 12.463 -0.3113 -0.5010 -0.2188 +50724TIP3 H162235 8.138 7.881 12.520 1.8901 -0.9655 0.1199 +50724TIP3 H262236 8.118 7.843 12.375 3.7535 0.3942 -0.5324 +50725TIP3 OH262237 4.108 3.228 14.947 0.5176 0.1304 0.0532 +50725TIP3 H162238 4.159 3.169 15.003 -1.2445 -3.1865 -1.5825 +50725TIP3 H262239 4.162 3.239 14.868 0.8849 0.8979 0.3914 +50726TIP3 OH262240 8.850 11.354 9.814 0.2515 -0.3107 -0.0569 +50726TIP3 H162241 8.867 11.265 9.782 1.0209 -0.2773 0.2293 +50726TIP3 H262242 8.762 11.375 9.783 -0.0679 -1.3011 0.1609 +50727TIP3 OH262243 10.555 4.072 15.105 0.5059 0.1284 0.6266 +50727TIP3 H162244 10.549 4.012 15.179 -0.6392 -0.1253 0.3512 +50727TIP3 H262245 10.563 4.159 15.144 -0.6254 0.0446 1.0589 +50728TIP3 OH262246 7.060 7.999 8.958 -0.0152 -0.0031 -0.0132 +50728TIP3 H162247 7.092 8.023 8.870 1.2681 -0.9753 0.1563 +50728TIP3 H262248 7.058 7.903 8.957 -1.2404 -0.0017 0.6180 +50729TIP3 OH262249 10.372 4.996 7.604 0.1906 0.1572 -0.2816 +50729TIP3 H162250 10.288 5.027 7.569 0.4897 0.9080 -0.3719 +50729TIP3 H262251 10.418 5.076 7.629 1.2465 -0.1785 -1.0735 +50730TIP3 OH262252 10.260 4.472 10.448 -0.5956 -0.0234 -0.0662 +50730TIP3 H162253 10.165 4.465 10.435 -0.8480 0.4272 1.3529 +50730TIP3 H262254 10.270 4.485 10.542 1.0086 -2.3083 0.1563 +50731TIP3 OH262255 6.121 7.990 14.736 0.0383 0.1353 0.5250 +50731TIP3 H162256 6.212 8.019 14.743 0.5371 -1.2742 0.2466 +50731TIP3 H262257 6.101 7.952 14.822 0.0912 -0.5501 0.2424 +50732TIP3 OH262258 6.012 11.048 13.460 0.0799 -0.6023 -0.8291 +50732TIP3 H162259 6.098 11.006 13.461 -0.5549 -2.0188 1.0718 +50732TIP3 H262260 6.023 11.125 13.516 -0.2387 -1.7302 0.8818 +50733TIP3 OH262261 1.428 9.717 11.255 -0.4808 0.4412 -0.1057 +50733TIP3 H162262 1.410 9.777 11.183 -0.7491 1.2027 0.5798 +50733TIP3 H262263 1.523 9.716 11.263 -0.4908 1.0507 0.1047 +50734TIP3 OH262264 0.657 0.564 10.320 0.5192 0.1034 0.1467 +50734TIP3 H162265 0.613 0.480 10.307 -2.0189 1.6680 -2.7970 +50734TIP3 H262266 0.598 0.614 10.375 -0.5662 1.5091 -2.1268 +50735TIP3 OH262267 6.156 11.252 9.741 -0.0740 -0.0999 0.2175 +50735TIP3 H162268 6.141 11.209 9.826 -0.5487 0.1937 0.2842 +50735TIP3 H262269 6.217 11.323 9.761 -0.3218 0.0783 0.3454 +50736TIP3 OH262270 0.960 5.932 9.486 -0.1206 0.0384 0.6983 +50736TIP3 H162271 0.922 5.918 9.400 0.2084 0.1063 0.5421 +50736TIP3 H262272 1.046 5.969 9.469 0.2906 -0.7500 1.0247 +50737TIP3 OH262273 8.702 9.094 10.353 -0.2004 0.6342 0.0539 +50737TIP3 H162274 8.736 9.175 10.390 1.0304 1.0346 -1.7983 +50737TIP3 H262275 8.625 9.073 10.406 1.0541 1.4717 2.3268 +50738TIP3 OH262276 8.255 0.534 14.492 0.1866 0.2493 -0.4003 +50738TIP3 H162277 8.192 0.483 14.442 -1.3638 1.6630 0.0430 +50738TIP3 H262278 8.266 0.484 14.573 0.7871 -0.7525 -1.0804 +50739TIP3 OH262279 3.914 3.168 12.367 -0.2632 -0.7865 -0.5268 +50739TIP3 H162280 3.964 3.207 12.296 -0.0319 -0.0860 -0.0001 +50739TIP3 H262281 3.969 3.181 12.445 -0.6757 -1.1963 -0.1559 +50740TIP3 OH262282 2.834 6.050 13.371 -0.1436 -0.1432 -0.1601 +50740TIP3 H162283 2.895 6.020 13.304 -1.1796 2.4139 -2.4510 +50740TIP3 H262284 2.880 6.123 13.413 0.4887 -1.7024 2.0456 +50741TIP3 OH262285 6.338 6.740 14.898 0.0003 -0.6055 0.0074 +50741TIP3 H162286 6.422 6.752 14.853 0.4223 0.6004 1.0358 +50741TIP3 H262287 6.343 6.652 14.934 1.3694 -0.1553 1.0395 +50742TIP3 OH262288 6.523 0.479 10.639 -0.0709 -0.3166 -0.0629 +50742TIP3 H162289 6.520 0.485 10.735 0.5316 2.3934 -0.1364 +50742TIP3 H262290 6.605 0.522 10.615 -0.9967 0.5471 -1.8568 +50743TIP3 OH262291 2.662 6.470 10.396 -0.4281 -0.0169 -0.3799 +50743TIP3 H162292 2.717 6.441 10.323 -1.4521 -0.6633 -0.9122 +50743TIP3 H262293 2.715 6.536 10.441 0.6868 -0.4601 -1.0096 +50744TIP3 OH262294 10.038 8.514 11.720 -0.6473 0.5489 -0.2073 +50744TIP3 H162295 10.110 8.496 11.780 1.2309 1.2863 -2.1210 +50744TIP3 H262296 9.976 8.566 11.771 -0.9973 -1.9333 2.1591 +50745TIP3 OH262297 4.632 7.702 12.850 0.4324 0.1230 -0.5211 +50745TIP3 H162298 4.626 7.612 12.881 -1.9414 0.2853 -0.3369 +50745TIP3 H262299 4.586 7.753 12.916 0.9902 1.3782 -1.0686 +50746TIP3 OH262300 0.338 6.307 8.783 0.1885 0.6145 -0.3367 +50746TIP3 H162301 0.256 6.262 8.760 -0.0750 1.1861 -0.5382 +50746TIP3 H262302 0.358 6.276 8.872 -0.1546 0.3415 -0.3513 +50747TIP3 OH262303 11.249 0.238 8.468 -0.3355 0.3407 -0.2412 +50747TIP3 H162304 11.210 0.152 8.455 -0.0339 -0.1365 1.6919 +50747TIP3 H262305 11.199 0.297 8.412 -2.2086 -0.6654 0.3106 +50748TIP3 OH262306 1.117 6.041 12.077 0.0873 -0.0141 0.3856 +50748TIP3 H162307 1.144 6.132 12.066 0.3963 -0.3318 -1.9092 +50748TIP3 H262308 1.085 6.015 11.991 -1.2855 -1.6900 1.3416 +50749TIP3 OH262309 9.682 2.569 13.791 -0.0387 -0.6901 -0.2109 +50749TIP3 H162310 9.751 2.610 13.844 0.7399 -0.3325 -1.4340 +50749TIP3 H262311 9.702 2.475 13.795 -0.9974 -0.8605 1.4638 +50750TIP3 OH262312 8.880 0.331 14.043 -0.0604 -0.0092 -0.1555 +50750TIP3 H162313 8.806 0.392 14.044 0.0821 0.1747 1.5103 +50750TIP3 H262314 8.949 0.379 13.997 0.4760 1.6995 2.2405 +50751TIP3 OH262315 8.118 5.250 12.570 -0.1417 0.2921 -0.3823 +50751TIP3 H162316 8.147 5.335 12.536 -0.5885 -0.0378 -1.6484 +50751TIP3 H262317 8.046 5.225 12.513 -1.1936 -0.1343 1.0666 +50752TIP3 OH262318 9.944 7.901 9.329 0.0396 0.5332 -0.1834 +50752TIP3 H162319 9.949 7.894 9.424 -1.2901 1.3202 -0.0283 +50752TIP3 H262320 9.858 7.866 9.307 -0.2299 1.6409 -0.9440 +50753TIP3 OH262321 10.804 3.670 8.748 0.1222 -0.0112 -0.3003 +50753TIP3 H162322 10.762 3.631 8.672 1.4645 -0.5066 -0.8334 +50753TIP3 H262323 10.733 3.687 8.810 -0.6869 -1.9376 -0.6463 +50754TIP3 OH262324 10.109 2.284 14.829 -0.4075 -0.0332 0.2048 +50754TIP3 H162325 10.053 2.236 14.768 -0.8887 0.4117 0.2900 +50754TIP3 H262326 10.101 2.236 14.912 -0.1211 -0.3683 0.0370 +50755TIP3 OH262327 8.470 6.891 10.904 0.0165 -0.2885 -0.2182 +50755TIP3 H162328 8.519 6.818 10.942 0.7392 0.4532 0.3152 +50755TIP3 H262329 8.448 6.861 10.816 0.6233 -1.0048 -0.1379 +50756TIP3 OH262330 1.191 2.619 10.020 0.0653 -0.4450 -0.4334 +50756TIP3 H162331 1.096 2.619 10.033 -0.0515 -1.9239 -1.1179 +50756TIP3 H262332 1.204 2.582 9.933 1.2735 -0.1089 -0.4151 +50757TIP3 OH262333 0.213 8.355 10.175 0.1367 0.1824 0.0299 +50757TIP3 H162334 0.266 8.277 10.192 0.3461 -0.2574 -2.3064 +50757TIP3 H262335 0.244 8.387 10.090 -2.3700 0.7124 -0.7672 +50758TIP3 OH262336 8.051 10.387 7.872 -0.1075 -0.3018 0.0869 +50758TIP3 H162337 8.025 10.479 7.877 1.5306 0.2335 -0.6164 +50758TIP3 H262338 8.032 10.362 7.782 1.4332 0.0095 -0.3487 +50759TIP3 OH262339 6.038 0.978 10.009 -0.3894 -0.3110 0.5919 +50759TIP3 H162340 6.090 0.954 10.085 -0.8167 -1.8933 0.4304 +50759TIP3 H262341 6.049 0.904 9.948 1.7465 1.8356 -1.8883 +50760TIP3 OH262342 4.108 3.695 10.886 0.4589 -0.2333 -0.0275 +50760TIP3 H162343 4.022 3.684 10.846 -0.1344 0.1855 1.0775 +50760TIP3 H262344 4.147 3.769 10.840 0.9812 -1.5027 -1.7331 +50761TIP3 OH262345 0.499 4.577 12.802 -0.1101 -0.5551 0.4015 +50761TIP3 H162346 0.594 4.570 12.789 -0.2365 -0.4245 -0.6639 +50761TIP3 H262347 0.479 4.669 12.786 -0.3573 -0.4897 1.0642 +50762TIP3 OH262348 9.978 5.772 15.229 0.2018 -0.0994 -0.6243 +50762TIP3 H162349 10.054 5.751 15.175 0.3825 -0.2422 -0.3112 +50762TIP3 H262350 9.988 5.720 15.309 0.8154 1.3495 0.2896 +50763TIP3 OH262351 0.547 7.284 10.630 0.0542 -0.3300 0.5995 +50763TIP3 H162352 0.499 7.281 10.547 0.5630 -1.1016 0.3208 +50763TIP3 H262353 0.639 7.289 10.604 0.1566 1.0352 1.1311 +50764TIP3 OH262354 2.352 0.378 14.325 -0.6527 0.3244 -0.3152 +50764TIP3 H162355 2.359 0.365 14.420 -1.3093 2.9385 0.1840 +50764TIP3 H262356 2.435 0.418 14.301 0.2632 -2.0063 -1.2528 +50765TIP3 OH262357 5.537 2.561 15.588 -0.2911 -0.6560 -0.0871 +50765TIP3 H162358 5.509 2.651 15.603 1.3241 -0.1155 -0.0456 +50765TIP3 H262359 5.570 2.560 15.498 1.8786 -0.5282 0.6295 +50766TIP3 OH262360 7.100 8.871 8.792 0.0640 0.5660 0.1913 +50766TIP3 H162361 7.125 8.961 8.815 0.5461 1.1609 -2.3493 +50766TIP3 H262362 7.182 8.822 8.791 -0.0402 0.3863 0.4421 +50767TIP3 OH262363 7.559 9.735 7.850 -0.2663 1.1414 -0.1773 +50767TIP3 H162364 7.523 9.648 7.869 -0.6279 1.1154 -0.9572 +50767TIP3 H262365 7.581 9.771 7.936 1.6271 -0.4562 0.0707 +50768TIP3 OH262366 5.626 8.130 14.327 -0.3803 -0.1156 -0.3138 +50768TIP3 H162367 5.688 8.065 14.362 -3.2204 -1.6600 2.3397 +50768TIP3 H262368 5.549 8.079 14.301 -1.1624 1.8458 -2.1679 +50769TIP3 OH262369 3.704 1.318 9.519 -0.0795 -0.0885 -0.4734 +50769TIP3 H162370 3.670 1.399 9.557 -1.1964 0.2674 -2.1637 +50769TIP3 H262371 3.781 1.345 9.468 1.1346 -0.5040 1.0424 +50770TIP3 OH262372 2.137 8.250 10.442 -0.0422 0.6953 -0.3558 +50770TIP3 H162373 2.138 8.293 10.527 -1.0476 -0.3714 0.2292 +50770TIP3 H262374 2.123 8.321 10.379 -3.1661 1.1620 0.6808 +50771TIP3 OH262375 6.259 0.828 8.169 0.0809 -0.4611 0.0637 +50771TIP3 H162376 6.179 0.776 8.165 -0.1644 0.0088 -1.9399 +50771TIP3 H262377 6.275 0.839 8.263 -2.1328 -0.6501 0.5229 +50772TIP3 OH262378 10.288 2.390 8.991 0.3326 0.8987 0.4738 +50772TIP3 H162379 10.289 2.298 8.964 -0.2825 0.7616 0.8918 +50772TIP3 H262380 10.224 2.432 8.934 0.8280 1.1362 0.0864 +50773TIP3 OH262381 9.595 9.687 13.987 -0.4734 0.1859 -0.5065 +50773TIP3 H162382 9.663 9.713 14.048 1.7873 -1.8144 -2.0261 +50773TIP3 H262383 9.560 9.605 14.021 -0.1041 -0.2710 -1.1980 +50774TIP3 OH262384 3.790 10.273 13.793 0.5949 -0.3180 -0.0724 +50774TIP3 H162385 3.763 10.328 13.866 -1.3199 -2.8858 1.3257 +50774TIP3 H262386 3.718 10.277 13.731 0.5033 -1.0586 -0.0289 +50775TIP3 OH262387 9.269 4.625 14.489 0.4408 -0.0276 0.2054 +50775TIP3 H162388 9.274 4.581 14.404 -0.8009 -0.0801 0.1435 +50775TIP3 H262389 9.351 4.674 14.495 -0.4912 2.0220 -2.1738 +50776TIP3 OH262390 3.645 9.598 12.999 0.3128 0.4924 -0.3080 +50776TIP3 H162391 3.718 9.651 12.967 -0.3305 0.1449 -2.5358 +50776TIP3 H262392 3.582 9.599 12.927 -1.1896 -0.5273 0.9350 +50777TIP3 OH262393 5.709 8.252 8.523 0.1091 0.0543 0.0922 +50777TIP3 H162394 5.717 8.311 8.448 0.5570 -1.5566 -1.1757 +50777TIP3 H262395 5.619 8.220 8.518 -0.0230 0.3464 0.5654 +50778TIP3 OH262396 6.755 10.552 9.658 -0.4250 0.1185 -0.5620 +50778TIP3 H162397 6.845 10.544 9.689 -0.3215 0.8333 -0.6612 +50778TIP3 H262398 6.708 10.594 9.730 -0.2909 1.3246 -1.1376 +50779TIP3 OH262399 1.283 4.976 13.232 0.3426 0.0422 0.6137 +50779TIP3 H162400 1.348 5.031 13.189 -0.0724 -0.1991 -0.3580 +50779TIP3 H262401 1.225 5.037 13.277 -0.6106 0.4942 -1.1401 +50780TIP3 OH262402 6.799 9.555 13.158 -0.4466 0.0814 0.5967 +50780TIP3 H162403 6.789 9.460 13.162 -0.7325 0.1696 2.7700 +50780TIP3 H262404 6.885 9.572 13.197 -1.1884 0.8259 1.9683 +50781TIP3 OH262405 0.989 9.000 8.367 0.4635 0.2241 -0.3389 +50781TIP3 H162406 0.902 9.027 8.394 0.2180 0.0820 -0.9664 +50781TIP3 H262407 1.036 9.083 8.353 0.2862 0.3061 -0.4487 +50782TIP3 OH262408 1.972 10.680 8.483 -0.0075 0.6966 0.1698 +50782TIP3 H162409 1.879 10.666 8.502 0.1514 -0.8305 -0.0587 +50782TIP3 H262410 1.972 10.728 8.400 -0.6041 -0.5081 -0.5606 +50783TIP3 OH262411 3.307 1.185 13.151 -0.0597 -0.4615 -0.5947 +50783TIP3 H162412 3.217 1.164 13.125 -0.2918 -0.7351 0.3844 +50783TIP3 H262413 3.357 1.185 13.069 -1.1669 0.8660 -1.3082 +50784TIP3 OH262414 5.194 4.039 13.463 0.1271 -0.1355 -0.2990 +50784TIP3 H162415 5.225 3.956 13.499 0.5060 -0.3969 -1.1943 +50784TIP3 H262416 5.100 4.040 13.483 -0.0336 -1.1333 -0.9303 +50785TIP3 OH262417 11.092 0.351 9.859 -0.3459 0.2236 -0.1838 +50785TIP3 H162418 11.140 0.277 9.895 -1.0170 0.3978 1.1177 +50785TIP3 H262419 11.025 0.371 9.924 -0.5073 1.6522 -0.7412 +50786TIP3 OH262420 5.418 7.689 9.704 0.2775 0.1176 0.1019 +50786TIP3 H162421 5.481 7.622 9.729 -2.1314 -1.3859 2.6670 +50786TIP3 H262422 5.354 7.643 9.650 -0.5905 0.6944 0.6120 +50787TIP3 OH262423 3.088 4.961 9.372 -0.4925 -0.1163 0.1780 +50787TIP3 H162424 3.014 5.022 9.378 -0.4142 0.0623 -0.5491 +50787TIP3 H262425 3.067 4.892 9.434 -2.2153 -1.0649 -1.3656 +50788TIP3 OH262426 2.110 1.300 10.877 -0.6254 -0.2429 0.0690 +50788TIP3 H162427 2.134 1.393 10.876 -1.4278 -0.0297 -0.3514 +50788TIP3 H262428 2.171 1.259 10.816 0.9092 -0.3172 1.5865 +50789TIP3 OH262429 2.361 11.411 7.470 -0.1485 0.5093 -0.0155 +50789TIP3 H162430 2.435 11.409 7.530 -0.9928 0.9754 1.0967 +50789TIP3 H262431 2.285 11.427 7.527 -1.0250 0.6167 -1.1768 +50790TIP3 OH262432 7.061 4.856 14.487 -0.6818 0.0025 -0.3585 +50790TIP3 H162433 7.029 4.888 14.402 0.0573 0.1875 -0.5726 +50790TIP3 H262434 7.005 4.780 14.506 1.1598 -2.0623 -2.5500 +50791TIP3 OH262435 6.708 5.976 9.610 0.0933 -0.0438 -0.9270 +50791TIP3 H162436 6.613 5.984 9.625 0.5013 0.8553 1.8991 +50791TIP3 H262437 6.729 5.887 9.637 0.1533 0.0038 -0.8150 +50792TIP3 OH262438 10.523 7.077 8.985 -0.2837 0.3990 -0.0305 +50792TIP3 H162439 10.492 6.989 8.965 0.4346 0.2413 -0.5041 +50792TIP3 H262440 10.505 7.128 8.906 1.9087 -0.0464 -0.8861 +50793TIP3 OH262441 6.741 10.749 10.124 0.1539 -0.2115 -0.2055 +50793TIP3 H162442 6.704 10.742 10.036 -1.0977 0.8605 0.1955 +50793TIP3 H262443 6.700 10.679 10.174 0.8398 -0.7997 -0.4427 +50794TIP3 OH262444 2.389 4.859 14.359 0.0024 -0.1082 -0.2065 +50794TIP3 H162445 2.395 4.795 14.429 0.9008 -0.3643 -0.4974 +50794TIP3 H262446 2.477 4.895 14.352 -0.3180 0.6322 -0.5390 +50795TIP3 OH262447 0.229 2.892 10.630 -0.2428 0.0780 -1.4619 +50795TIP3 H162448 0.224 2.987 10.640 0.7789 -0.1399 2.6344 +50795TIP3 H262449 0.145 2.860 10.662 0.7427 -0.4844 0.7013 +50796TIP3 OH262450 10.539 3.336 13.865 -0.5704 -0.3191 0.9945 +50796TIP3 H162451 10.633 3.354 13.870 -0.4937 -0.6060 0.6388 +50796TIP3 H262452 10.519 3.288 13.945 -0.5213 0.1969 1.3272 +50797TIP3 OH262453 0.807 2.365 9.348 0.4367 0.2237 -0.2199 +50797TIP3 H162454 0.728 2.313 9.333 1.0175 -0.5538 -0.6639 +50797TIP3 H262455 0.790 2.411 9.430 -0.3453 -0.1919 -0.1384 +50798TIP3 OH262456 8.167 8.041 12.591 0.4715 0.1904 -0.4602 +50798TIP3 H162457 8.144 8.125 12.551 1.0773 0.0704 -1.0865 +50798TIP3 H262458 8.183 8.062 12.683 -0.8027 0.4939 -0.2868 +50799TIP3 OH262459 1.323 3.490 13.761 -0.1800 -0.2624 0.5548 +50799TIP3 H162460 1.261 3.493 13.834 -0.4794 0.8135 0.2605 +50799TIP3 H262461 1.292 3.555 13.699 -0.7420 -2.1530 -1.2348 +50800TIP3 OH262462 11.115 2.149 9.584 -0.5124 0.0485 -0.3004 +50800TIP3 H162463 11.093 2.060 9.614 -0.3777 -0.0060 -0.3606 +50800TIP3 H262464 11.091 2.149 9.491 0.5667 -0.2934 -0.5849 +50801TIP3 OH262465 1.739 5.907 8.588 0.0466 -0.2260 0.2107 +50801TIP3 H162466 1.775 5.818 8.587 0.2442 -0.1619 1.0740 +50801TIP3 H262467 1.725 5.926 8.680 -0.7232 0.3538 -0.0205 +50802TIP3 OH262468 5.079 3.098 8.283 0.3075 -0.4280 0.6957 +50802TIP3 H162469 5.002 3.042 8.296 -0.1906 0.6545 2.8324 +50802TIP3 H262470 5.079 3.156 8.359 3.5753 -0.7387 1.0637 +50803TIP3 OH262471 1.136 3.553 8.427 -0.4193 0.3084 -0.3576 +50803TIP3 H162472 1.231 3.549 8.422 -0.4800 -0.1104 -1.3040 +50803TIP3 H262473 1.110 3.610 8.354 -0.8939 0.4472 -0.0864 +50804TIP3 OH262474 5.298 2.153 7.050 0.5773 -0.6832 0.3537 +50804TIP3 H162475 5.211 2.128 7.081 0.6734 -0.5363 0.7500 +50804TIP3 H262476 5.307 2.110 6.965 0.2185 -0.9089 0.4301 +50805TIP3 OH262477 9.744 10.464 14.603 -0.3466 -0.1667 0.0738 +50805TIP3 H162478 9.790 10.384 14.579 1.2131 1.0930 -1.4208 +50805TIP3 H262479 9.749 10.467 14.698 3.1931 0.0930 0.0134 +50806TIP3 OH262480 3.184 3.009 8.696 0.4006 0.6626 0.4231 +50806TIP3 H162481 3.184 3.104 8.696 -0.0240 0.7416 -2.2476 +50806TIP3 H262482 3.102 2.985 8.653 1.0980 -0.8579 -0.1412 +50807TIP3 OH262483 7.956 10.821 12.290 -0.0041 0.0818 0.1931 +50807TIP3 H162484 7.964 10.853 12.200 -0.8046 -2.1946 -0.7698 +50807TIP3 H262485 7.867 10.785 12.294 -0.8017 2.1286 2.6287 +50808TIP3 OH262486 3.649 3.937 13.234 0.1355 -0.5695 -0.7543 +50808TIP3 H162487 3.661 3.916 13.142 3.2381 0.1560 -0.6283 +50808TIP3 H262488 3.626 4.030 13.235 1.6715 -0.1696 -0.7815 +50809TIP3 OH262489 1.123 7.444 8.268 0.1505 0.3419 0.4368 +50809TIP3 H162490 1.098 7.369 8.322 -0.0947 0.4044 0.4102 +50809TIP3 H262491 1.044 7.467 8.221 0.6332 -0.3748 -0.7549 +50810TIP3 OH262492 10.667 3.880 12.973 0.5794 -0.1895 -0.4589 +50810TIP3 H162493 10.616 3.912 13.048 -1.2015 -0.5936 -1.4360 +50810TIP3 H262494 10.642 3.788 12.965 1.1210 -0.2761 -1.2548 +50811TIP3 OH262495 9.774 6.159 10.355 0.2689 -0.0217 0.8494 +50811TIP3 H162496 9.699 6.173 10.298 1.1640 -0.1486 -0.4058 +50811TIP3 H262497 9.736 6.145 10.442 -1.1435 -0.1270 0.2401 +50812TIP3 OH262498 8.345 10.353 15.449 -0.3435 0.6721 0.4023 +50812TIP3 H162499 8.274 10.296 15.479 -0.3745 0.7118 0.4022 +50812TIP3 H262500 8.408 10.293 15.408 -1.2936 0.8421 -1.4098 +50813TIP3 OH262501 1.785 4.212 9.436 -0.0001 0.5567 -0.1512 +50813TIP3 H162502 1.777 4.280 9.502 -0.8582 0.1988 0.1304 +50813TIP3 H262503 1.740 4.247 9.359 2.5502 1.7403 -1.2266 +50814TIP3 OH262504 8.073 4.964 10.169 0.4622 -0.6344 -0.4808 +50814TIP3 H162505 8.137 4.898 10.142 -0.4322 -2.1349 0.8393 +50814TIP3 H262506 8.116 5.012 10.239 1.5409 1.0301 -2.1909 +50815TIP3 OH262507 9.040 8.291 8.128 -0.9165 -0.4393 0.3834 +50815TIP3 H162508 9.097 8.305 8.052 -2.3711 -0.0524 -0.6659 +50815TIP3 H262509 9.090 8.232 8.184 -0.1895 -1.5036 -1.3047 +50816TIP3 OH262510 9.708 7.485 8.535 -0.2351 -1.0939 0.0156 +50816TIP3 H162511 9.785 7.533 8.564 -0.2085 -0.5224 -0.9530 +50816TIP3 H262512 9.647 7.553 8.506 -1.6989 -1.4265 2.0509 +50817TIP3 OH262513 9.305 9.191 14.107 0.1308 -0.0377 0.4899 +50817TIP3 H162514 9.357 9.187 14.187 0.8321 0.3970 0.0657 +50817TIP3 H262515 9.359 9.147 14.041 -0.2690 -0.0402 0.1580 +50818TIP3 OH262516 8.272 0.080 12.520 -0.3265 0.3569 -0.3066 +50818TIP3 H162517 8.316 0.164 12.507 -2.4027 2.0236 2.3213 +50818TIP3 H262518 8.241 0.055 12.433 0.9826 1.8990 -1.2725 +50819TIP3 OH262519 0.541 5.782 10.555 -0.4007 -0.3617 -0.1535 +50819TIP3 H162520 0.523 5.766 10.648 -1.0672 0.4598 -0.1274 +50819TIP3 H262521 0.616 5.726 10.535 -0.2057 -0.4976 0.8962 +50820TIP3 OH262522 9.034 5.102 10.661 0.3458 0.4526 -0.6296 +50820TIP3 H162523 8.984 5.092 10.580 -0.1566 0.0707 -0.2788 +50820TIP3 H262524 9.105 5.038 10.653 -0.0380 0.0032 -0.5229 +50821TIP3 OH262525 8.631 6.029 13.236 -0.0498 -0.7834 -0.1658 +50821TIP3 H162526 8.670 6.046 13.322 -0.9470 0.9141 -0.0520 +50821TIP3 H262527 8.538 6.016 13.254 -0.5410 1.1510 -0.9634 +50822TIP3 OH262528 11.011 4.737 13.745 -0.3504 0.8160 -0.4811 +50822TIP3 H162529 11.105 4.748 13.734 -0.1978 -0.7425 -1.0124 +50822TIP3 H262530 10.994 4.761 13.836 0.9063 -0.8029 0.2211 +50823TIP3 OH262531 10.851 5.838 7.729 -0.5324 -0.5478 0.6492 +50823TIP3 H162532 10.777 5.895 7.705 1.5973 2.3364 0.3871 +50823TIP3 H262533 10.859 5.847 7.823 1.5246 2.1028 0.3435 +50824TIP3 OH262534 7.094 2.817 11.097 -0.0880 -0.1622 0.3698 +50824TIP3 H162535 7.053 2.730 11.097 1.5059 -0.9686 -0.1971 +50824TIP3 H262536 7.170 2.807 11.040 -0.2251 1.8108 -0.2394 +50825TIP3 OH262537 0.493 10.525 15.057 0.2696 0.1198 -1.0775 +50825TIP3 H162538 0.510 10.611 15.020 -0.8305 0.5907 -0.5408 +50825TIP3 H262539 0.398 10.524 15.072 -0.1368 -1.9954 -3.1082 +50826TIP3 OH262540 11.391 9.093 10.213 0.5038 -0.3560 0.1483 +50826TIP3 H162541 11.443 9.013 10.220 1.0342 -0.0707 -0.4469 +50826TIP3 H262542 11.327 9.087 10.284 0.9416 -1.0118 0.4893 +50827TIP3 OH262543 11.239 3.897 13.465 0.6099 -0.6657 0.3885 +50827TIP3 H162544 11.180 3.964 13.430 -0.4678 -1.8253 -0.0862 +50827TIP3 H262545 11.237 3.827 13.400 1.1505 -1.4736 1.2174 +50828TIP3 OH262546 1.770 6.108 13.103 0.0158 0.2305 -0.2859 +50828TIP3 H162547 1.685 6.131 13.142 0.1964 0.8601 -0.2502 +50828TIP3 H262548 1.776 6.164 13.025 0.3479 0.1101 -0.3463 +50829TIP3 OH262549 10.842 11.226 12.384 -0.5346 0.0247 0.2649 +50829TIP3 H162550 10.760 11.242 12.337 -0.0285 0.2742 -0.5724 +50829TIP3 H262551 10.910 11.256 12.323 0.2595 -1.6081 0.3085 +50830TIP3 OH262552 6.721 6.912 12.718 -0.1124 -0.3653 -0.1250 +50830TIP3 H162553 6.695 6.845 12.655 -1.1061 -1.5568 1.4539 +50830TIP3 H262554 6.652 6.978 12.713 -0.9728 -1.1600 0.6548 +50831TIP3 OH262555 10.218 1.526 14.712 -0.1027 0.6108 0.2281 +50831TIP3 H162556 10.162 1.453 14.687 -1.6108 1.7112 0.2603 +50831TIP3 H262557 10.300 1.485 14.740 -0.8412 -1.0368 0.0810 +50832TIP3 OH262558 1.988 3.774 8.604 0.4970 -0.1448 -0.5407 +50832TIP3 H162559 1.958 3.730 8.684 0.0129 1.8620 0.4620 +50832TIP3 H262560 1.911 3.775 8.547 -0.9192 3.1060 1.1793 +50833TIP3 OH262561 2.294 0.515 12.810 -0.0015 -0.0490 0.2322 +50833TIP3 H162562 2.240 0.572 12.864 -0.4829 0.6364 -0.9619 +50833TIP3 H262563 2.237 0.442 12.788 -0.4371 0.6451 -0.9785 +50834TIP3 OH262564 7.040 6.372 10.486 0.6857 -0.1702 -0.1472 +50834TIP3 H162565 7.054 6.462 10.517 2.1988 0.2142 -1.8135 +50834TIP3 H262566 7.113 6.323 10.524 -1.7701 -1.5470 3.4136 +50835TIP3 OH262567 4.133 2.746 14.222 -0.1302 -0.2158 0.3875 +50835TIP3 H162568 4.070 2.794 14.276 0.4909 1.2056 -0.1254 +50835TIP3 H262569 4.119 2.779 14.134 1.2101 -0.0317 0.2355 +50836TIP3 OH262570 4.766 9.689 9.512 -0.4535 0.6059 0.5456 +50836TIP3 H162571 4.832 9.751 9.481 0.0038 0.6143 1.5153 +50836TIP3 H262572 4.781 9.610 9.460 -0.5429 1.0323 -0.1590 +50837TIP3 OH262573 3.087 0.235 13.573 0.7151 0.1184 -0.5687 +50837TIP3 H162574 3.084 0.329 13.590 -0.1500 -0.1385 0.9026 +50837TIP3 H262575 3.139 0.199 13.645 -2.9825 -1.0099 1.8110 +50838TIP3 OH262576 1.634 7.350 9.292 -0.3824 -0.1362 0.0567 +50838TIP3 H162577 1.588 7.355 9.376 -0.0417 -0.2408 0.2517 +50838TIP3 H262578 1.614 7.262 9.259 -0.7140 -0.0093 -0.0903 +50839TIP3 OH262579 11.494 9.855 7.706 0.1760 0.4059 0.2748 +50839TIP3 H162580 11.585 9.881 7.693 0.4228 -0.1588 0.8105 +50839TIP3 H262581 11.494 9.760 7.693 -1.0433 0.7285 -3.6290 +50840TIP3 OH262582 5.847 4.093 8.950 0.2684 -0.6347 0.1111 +50840TIP3 H162583 5.840 4.157 8.879 0.6486 1.4737 1.8618 +50840TIP3 H262584 5.930 4.048 8.933 -1.0531 -2.3691 -2.3846 +50841TIP3 OH262585 0.567 2.339 10.141 0.2946 0.6678 0.1827 +50841TIP3 H162586 0.557 2.286 10.220 0.9161 1.2932 0.6862 +50841TIP3 H262587 0.650 2.309 10.103 -0.9751 -1.1093 -1.3874 +50842TIP3 OH262588 2.076 10.862 11.636 0.1666 0.5397 0.5787 +50842TIP3 H162589 2.128 10.942 11.651 1.3624 -0.5875 2.9972 +50842TIP3 H262590 2.140 10.791 11.643 -0.7012 -0.6924 -2.4089 +50843TIP3 OH262591 2.275 9.934 12.874 -0.0996 0.0619 -0.0469 +50843TIP3 H162592 2.189 9.976 12.867 0.2231 0.6801 -0.4016 +50843TIP3 H262593 2.288 9.923 12.968 -0.8415 -0.6272 -0.0193 +50844TIP3 OH262594 9.070 7.512 8.178 0.4003 0.2665 -0.0410 +50844TIP3 H162595 9.041 7.475 8.094 1.0079 0.0082 -0.1402 +50844TIP3 H262596 9.157 7.476 8.191 0.8843 1.4081 0.0114 +50845TIP3 OH262597 0.718 6.580 13.235 -0.2628 0.1968 0.1952 +50845TIP3 H162598 0.696 6.541 13.150 -0.9389 -1.5301 1.1002 +50845TIP3 H262599 0.654 6.650 13.247 0.9686 1.6822 -1.4813 +50846TIP3 OH262600 4.421 3.025 11.366 -0.4291 -0.2481 -0.6047 +50846TIP3 H162601 4.508 3.050 11.336 -0.0709 -1.3994 -0.5847 +50846TIP3 H262602 4.370 3.105 11.362 0.3672 0.2324 -1.5610 +50847TIP3 OH262603 5.765 11.535 13.449 -0.1391 -0.2667 0.0207 +50847TIP3 H162604 5.685 11.573 13.486 -1.2340 -1.2785 -1.2141 +50847TIP3 H262605 5.826 11.609 13.444 -0.3962 0.2050 2.4571 +50848TIP3 OH262606 1.982 1.160 7.200 -0.6678 -0.0114 0.3725 +50848TIP3 H162607 2.036 1.231 7.234 -0.0887 0.2594 -1.0136 +50848TIP3 H262608 2.045 1.091 7.177 -0.9445 0.0610 -0.6779 +50849TIP3 OH262609 8.679 2.637 7.436 0.6394 -0.3849 -0.2220 +50849TIP3 H162610 8.774 2.634 7.437 0.6296 -0.7356 0.3038 +50849TIP3 H262611 8.656 2.657 7.345 1.2715 2.5534 0.1724 +50850TIP3 OH262612 2.375 2.686 10.582 -0.0201 0.3142 0.2789 +50850TIP3 H162613 2.302 2.688 10.644 1.0573 1.9142 1.5566 +50850TIP3 H262614 2.445 2.735 10.624 0.7025 1.7030 -2.2746 +50851TIP3 OH262615 8.664 10.028 13.214 0.1189 -0.6230 0.7712 +50851TIP3 H162616 8.600 10.051 13.146 -0.0111 -0.0520 1.0786 +50851TIP3 H262617 8.734 9.984 13.166 -0.4471 -1.1546 0.4109 +50852TIP3 OH262618 3.506 11.395 9.708 -0.4961 -0.2557 -0.2596 +50852TIP3 H162619 3.447 11.464 9.677 -1.4039 -1.3227 -1.0051 +50852TIP3 H262620 3.492 11.322 9.647 1.6236 -0.5552 -0.4862 +50853TIP3 OH262621 3.938 4.265 12.821 -0.0372 -0.1401 -0.1944 +50853TIP3 H162622 3.865 4.216 12.782 -1.6327 1.3871 0.7238 +50853TIP3 H262623 3.935 4.242 12.914 0.9954 -0.4208 -0.2147 +50854TIP3 OH262624 4.756 6.246 8.275 -1.1286 0.2584 -0.1849 +50854TIP3 H162625 4.685 6.208 8.222 -2.5094 0.6601 1.2980 +50854TIP3 H262626 4.723 6.242 8.365 -0.0037 2.0868 0.3574 +50855TIP3 OH262627 5.009 9.177 13.854 -0.1428 0.2961 0.1699 +50855TIP3 H162628 5.098 9.175 13.819 -0.1246 -0.6176 0.2370 +50855TIP3 H262629 5.008 9.249 13.916 0.4867 0.4452 0.0076 +50856TIP3 OH262630 6.388 6.284 13.197 0.1293 -0.1555 0.2911 +50856TIP3 H162631 6.349 6.330 13.123 0.0608 -0.2225 0.2857 +50856TIP3 H262632 6.371 6.341 13.272 -0.5936 -0.5172 0.4066 +50857TIP3 OH262633 7.139 9.912 13.412 0.1664 0.1655 -0.5319 +50857TIP3 H162634 7.173 9.862 13.486 1.0961 0.7684 -0.5328 +50857TIP3 H262635 7.203 9.982 13.399 -2.2595 2.9105 1.0292 +50858TIP3 OH262636 5.463 3.493 14.290 0.3134 -0.0488 -0.0687 +50858TIP3 H162637 5.389 3.550 14.269 0.6409 0.1637 -0.6665 +50858TIP3 H262638 5.479 3.507 14.383 0.0287 0.4072 -0.0862 +50859TIP3 OH262639 2.645 1.072 14.407 0.5486 -0.7345 -0.7170 +50859TIP3 H162640 2.593 1.014 14.462 0.6863 0.4369 0.6984 +50859TIP3 H262641 2.733 1.067 14.443 0.4613 0.7072 -0.2442 +50860TIP3 OH262642 4.349 7.480 9.030 0.6582 -0.0662 0.1113 +50860TIP3 H162643 4.346 7.421 8.955 0.8741 -1.5623 1.2442 +50860TIP3 H262644 4.434 7.524 9.023 -0.0095 1.0551 -1.4054 +50861TIP3 OH262645 1.736 6.053 12.438 0.4831 -0.8260 -0.7277 +50861TIP3 H162646 1.777 5.966 12.438 1.3500 -0.4242 -0.5401 +50861TIP3 H262647 1.790 6.105 12.497 -1.3676 -0.7479 1.0061 +50862TIP3 OH262648 7.473 4.037 11.899 -0.0470 0.2696 -0.6264 +50862TIP3 H162649 7.540 4.051 11.966 0.0352 -0.5767 -0.5186 +50862TIP3 H262650 7.405 4.102 11.918 0.8263 1.2853 -0.8677 +50863TIP3 OH262651 0.744 4.999 12.806 -0.1090 0.3689 0.0822 +50863TIP3 H162652 0.828 5.019 12.765 1.3559 1.1639 3.1219 +50863TIP3 H262653 0.728 4.907 12.787 0.6579 0.5776 -1.7676 +50864TIP3 OH262654 7.030 10.782 9.434 -0.5310 0.0368 0.3494 +50864TIP3 H162655 7.101 10.759 9.374 -1.2148 1.2171 -1.0052 +50864TIP3 H262656 7.073 10.816 9.512 0.3935 -0.0163 -0.1325 +50865TIP3 OH262657 4.465 10.529 8.979 -0.2589 -0.1574 0.4645 +50865TIP3 H162658 4.428 10.554 9.064 -1.0117 -1.0525 0.4214 +50865TIP3 H262659 4.417 10.449 8.956 0.4170 -0.2936 -0.4848 +50866TIP3 OH262660 10.903 0.055 10.912 -0.7407 0.2766 -0.5744 +50866TIP3 H162661 10.826 0.001 10.932 -1.9741 2.6976 1.8848 +50866TIP3 H262662 10.962 -0.005 10.867 -2.9016 -2.4778 -0.0779 +50867TIP3 OH262663 7.194 5.653 7.906 -0.1376 0.0276 -0.3768 +50867TIP3 H162664 7.144 5.701 7.841 0.4940 3.3212 1.3556 +50867TIP3 H262665 7.141 5.657 7.986 1.1399 0.2410 0.5017 +50868TIP3 OH262666 5.595 2.526 13.728 0.4986 0.1960 0.0447 +50868TIP3 H162667 5.512 2.490 13.759 1.1364 -2.2599 -0.8216 +50868TIP3 H262668 5.641 2.451 13.690 1.3680 2.1998 -3.3387 +50869TIP3 OH262669 9.218 5.821 9.599 -0.0177 0.1348 0.6668 +50869TIP3 H162670 9.280 5.748 9.599 -0.5120 -0.3020 -0.3951 +50869TIP3 H262671 9.272 5.897 9.618 0.4899 -0.5103 1.9343 +50870TIP3 OH262672 4.921 2.321 7.849 -0.1992 -0.0809 -0.7764 +50870TIP3 H162673 4.881 2.277 7.924 0.0205 -1.0359 -1.2004 +50870TIP3 H262674 4.902 2.264 7.775 0.2199 0.4749 -1.3230 +50871TIP3 OH262675 11.564 0.502 14.918 -0.2177 1.0681 0.2659 +50871TIP3 H162676 11.535 0.448 14.844 0.7483 0.4518 0.3033 +50871TIP3 H262677 11.579 0.439 14.989 2.1690 1.1483 -0.0655 +50872TIP3 OH262678 9.781 11.110 9.224 -0.0644 0.3959 -0.2836 +50872TIP3 H162679 9.814 11.180 9.280 -0.4710 -1.1441 2.0350 +50872TIP3 H262680 9.745 11.155 9.148 -0.1657 2.6717 1.0176 +50873TIP3 OH262681 9.173 11.347 10.100 0.0463 0.2787 -0.3921 +50873TIP3 H162682 9.178 11.437 10.132 -0.9107 0.5182 -0.8756 +50873TIP3 H262683 9.079 11.330 10.091 0.2309 -0.5746 -0.8418 +50874TIP3 OH262684 8.509 5.331 8.979 0.1556 -0.3524 0.4614 +50874TIP3 H162685 8.578 5.323 8.913 -3.5628 1.0068 -4.2173 +50874TIP3 H262686 8.514 5.422 9.008 -0.4408 0.1807 -1.0122 +50875TIP3 OH262687 8.335 4.721 8.436 0.6585 -0.1758 0.3561 +50875TIP3 H162688 8.304 4.645 8.485 0.3294 0.2494 0.8157 +50875TIP3 H262689 8.340 4.791 8.500 1.0750 0.1678 -0.0387 +50876TIP3 OH262690 3.329 6.836 12.250 -0.0763 -0.6320 0.2703 +50876TIP3 H162691 3.406 6.892 12.248 0.4094 -1.3304 -1.0964 +50876TIP3 H262692 3.268 6.876 12.188 -0.5656 -0.4754 0.8329 +50877TIP3 OH262693 2.698 5.224 11.124 -0.1128 0.5660 0.1498 +50877TIP3 H162694 2.700 5.249 11.217 1.0882 0.6272 0.1243 +50877TIP3 H262695 2.636 5.285 11.085 0.0017 1.0978 0.7677 +50878TIP3 OH262696 6.652 6.120 14.205 -0.4512 -0.1766 0.4558 +50878TIP3 H162697 6.708 6.060 14.256 -0.9519 -0.2647 0.9063 +50878TIP3 H262698 6.660 6.088 14.115 -0.5000 -0.7568 0.6509 +50879TIP3 OH262699 7.107 8.246 10.709 -0.4765 -0.2494 -0.0610 +50879TIP3 H162700 7.119 8.239 10.615 0.2959 0.7158 -0.0485 +50879TIP3 H262701 7.170 8.184 10.746 0.5012 0.6693 -0.1468 +50880TIP3 OH262702 11.548 1.847 7.383 -0.0591 -0.2779 -0.3654 +50880TIP3 H162703 11.556 1.920 7.444 0.5693 -1.3792 0.8973 +50880TIP3 H262704 11.550 1.889 7.296 1.8885 1.0918 0.2691 +50881TIP3 OH262705 3.885 7.891 12.296 -0.4796 0.3700 0.7304 +50881TIP3 H162706 3.792 7.910 12.300 -0.2188 2.0531 -0.2654 +50881TIP3 H262707 3.891 7.797 12.311 -2.3827 0.1158 0.1621 +50882TIP3 OH262708 8.313 5.069 9.468 -0.6102 -0.0006 0.1120 +50882TIP3 H162709 8.269 5.106 9.392 1.0727 1.5905 -0.1659 +50882TIP3 H262710 8.365 4.996 9.433 0.0220 0.6145 -0.2475 +50883TIP3 OH262711 4.883 5.392 8.195 -1.0523 -0.3446 0.1136 +50883TIP3 H162712 4.897 5.393 8.289 -1.7101 0.3845 0.2169 +50883TIP3 H262713 4.971 5.402 8.157 -0.7008 -1.3996 0.6231 +50884TIP3 OH262714 6.965 8.743 15.537 -0.4982 -0.3703 -0.5426 +50884TIP3 H162715 7.050 8.700 15.543 -0.3664 -0.2027 -1.1204 +50884TIP3 H262716 6.913 8.688 15.479 -0.7058 -0.3450 -0.3855 +50885TIP3 OH262717 5.169 9.832 10.786 -0.3197 -0.3610 0.0074 +50885TIP3 H162718 5.165 9.832 10.881 0.1572 0.8914 0.0518 +50885TIP3 H262719 5.083 9.801 10.758 -0.8619 0.3555 0.8450 +50886TIP3 OH262720 3.239 10.008 12.132 -0.0006 0.0693 -0.3081 +50886TIP3 H162721 3.183 10.075 12.093 0.5386 1.3054 0.9465 +50886TIP3 H262722 3.232 9.933 12.073 -0.8615 1.1204 -1.5914 +50887TIP3 OH262723 3.439 1.389 9.859 0.2173 0.2406 -0.0893 +50887TIP3 H162724 3.394 1.310 9.887 0.7865 0.1096 0.4878 +50887TIP3 H262725 3.529 1.361 9.840 0.6092 0.8441 0.7624 +50888TIP3 OH262726 2.606 7.304 12.585 0.0470 0.2181 -0.4714 +50888TIP3 H162727 2.671 7.321 12.653 -0.9388 1.7143 0.1583 +50888TIP3 H262728 2.600 7.387 12.537 -0.6589 -0.2193 -1.1741 +50889TIP3 OH262729 1.494 9.385 12.990 0.0161 0.2664 0.6634 +50889TIP3 H162730 1.425 9.450 13.001 -1.0489 -0.5097 -1.0848 +50889TIP3 H262731 1.450 9.301 13.001 0.3721 -0.2848 -1.6032 +50890TIP3 OH262732 9.502 8.471 13.442 0.0665 0.6196 -0.4665 +50890TIP3 H162733 9.524 8.411 13.513 0.5929 1.4685 0.0908 +50890TIP3 H262734 9.410 8.493 13.457 0.1762 0.7937 -0.0520 +50891TIP3 OH262735 0.260 6.822 13.841 0.0049 -0.1330 -0.2890 +50891TIP3 H162736 0.172 6.798 13.871 -0.9271 0.7818 -2.1381 +50891TIP3 H262737 0.266 6.916 13.857 -0.3630 0.3031 -2.4319 +50892TIP3 OH262738 7.555 11.543 8.537 0.6249 -0.4809 0.4122 +50892TIP3 H162739 7.476 11.536 8.589 -0.3206 0.6122 -0.8155 +50892TIP3 H262740 7.597 11.458 8.545 0.2600 -0.5038 2.5128 +50893TIP3 OH262741 0.334 4.741 8.432 0.3246 -0.2926 -0.1503 +50893TIP3 H162742 0.415 4.746 8.483 0.7675 -2.7860 -0.5041 +50893TIP3 H262743 0.352 4.675 8.365 -1.4327 0.3811 -1.3634 +50894TIP3 OH262744 11.094 11.148 14.404 -0.2326 -0.3011 -0.3273 +50894TIP3 H162745 11.145 11.088 14.350 1.0233 0.0352 0.4452 +50894TIP3 H262746 11.005 11.140 14.371 0.4287 -0.3486 -2.2213 +50895TIP3 OH262747 6.914 1.836 9.755 0.5292 0.2057 -0.2537 +50895TIP3 H162748 6.920 1.844 9.659 1.9643 0.8620 -0.1371 +50895TIP3 H262749 6.978 1.768 9.777 1.1234 0.9293 0.3227 +50896TIP3 OH262750 2.461 0.817 8.666 0.5264 0.8951 0.4738 +50896TIP3 H162751 2.386 0.856 8.711 -0.6329 -1.1032 0.4089 +50896TIP3 H262752 2.440 0.825 8.573 -0.5516 -1.2172 0.4649 +50897TIP3 OH262753 10.807 6.319 10.680 0.2699 -0.1328 0.2012 +50897TIP3 H162754 10.733 6.306 10.620 1.4710 1.2097 -1.6755 +50897TIP3 H262755 10.833 6.231 10.705 -1.0603 -0.6852 -0.2451 +50898TIP3 OH262756 0.602 1.393 9.005 0.5282 0.3345 0.1224 +50898TIP3 H162757 0.663 1.359 8.940 1.1179 -0.6143 1.1415 +50898TIP3 H262758 0.573 1.477 8.969 2.4884 0.8620 -0.3683 +50899TIP3 OH262759 5.369 2.793 15.642 0.0094 -0.6378 -0.2444 +50899TIP3 H162760 5.412 2.831 15.718 0.7902 -1.3294 -0.3402 +50899TIP3 H262761 5.396 2.849 15.569 0.3774 -0.8054 -0.2351 +50900TIP3 OH262762 3.838 10.330 8.621 0.3360 0.5887 0.2558 +50900TIP3 H162763 3.833 10.403 8.558 -0.9150 0.2592 -0.0439 +50900TIP3 H262764 3.754 10.330 8.666 1.0102 0.4690 1.5772 +50901TIP3 OH262765 11.350 0.887 8.045 -0.1348 -0.3048 -0.2715 +50901TIP3 H162766 11.311 0.846 8.122 1.7690 0.0012 0.9175 +50901TIP3 H262767 11.305 0.847 7.971 -1.7908 -0.8503 0.9758 +50902TIP3 OH262768 6.639 9.483 12.664 0.0831 0.3973 -0.4408 +50902TIP3 H162769 6.715 9.466 12.720 0.6758 0.3302 -1.2608 +50902TIP3 H262770 6.611 9.571 12.689 -0.1077 0.0906 0.4702 +50903TIP3 OH262771 2.203 7.067 12.827 -0.0562 -0.7182 0.2626 +50903TIP3 H162772 2.244 7.084 12.742 -0.3564 0.0801 0.2752 +50903TIP3 H262773 2.119 7.111 12.822 0.3413 0.1853 1.3393 +50904TIP3 OH262774 1.754 7.649 10.711 0.1174 0.2643 0.4042 +50904TIP3 H162775 1.821 7.587 10.738 -0.1360 0.6015 1.8643 +50904TIP3 H262776 1.774 7.667 10.619 0.8554 -1.1069 0.2710 +50905TIP3 OH262777 1.308 4.045 10.247 0.1902 -0.3461 -0.6049 +50905TIP3 H162778 1.397 4.011 10.251 0.7339 1.0384 -0.2489 +50905TIP3 H262779 1.285 4.061 10.339 -0.2776 -0.3276 -0.7229 +50906TIP3 OH262780 9.492 5.870 12.797 -0.6150 -0.3046 -0.6645 +50906TIP3 H162781 9.451 5.947 12.836 1.4813 0.5551 0.0221 +50906TIP3 H262782 9.514 5.815 12.872 0.3332 -0.2719 -0.9047 +50907TIP3 OH262783 4.437 6.573 12.508 -0.7437 -0.9541 -0.4548 +50907TIP3 H162784 4.390 6.492 12.528 -2.5957 -0.0114 -0.7173 +50907TIP3 H262785 4.437 6.622 12.590 -2.8919 0.2794 -1.0981 +50908TIP3 OH262786 0.003 1.997 8.257 0.5862 0.7367 -0.2697 +50908TIP3 H162787 -0.005 1.902 8.250 -0.1497 0.8141 -0.6535 +50908TIP3 H262788 0.013 2.014 8.350 2.2370 0.1930 -0.3184 +50909TIP3 OH262789 8.480 1.606 13.949 0.4538 -0.4965 0.9780 +50909TIP3 H162790 8.385 1.608 13.936 0.4061 -0.1468 1.3704 +50909TIP3 H262791 8.505 1.518 13.922 -0.1003 -0.8731 1.6523 +50910TIP3 OH262792 8.188 1.642 13.936 0.2826 0.1371 0.1014 +50910TIP3 H162793 8.167 1.558 13.894 -0.0225 1.5237 -2.7509 +50910TIP3 H262794 8.104 1.681 13.956 0.2695 1.1463 -1.6879 +50911TIP3 OH262795 11.288 9.144 11.000 0.1900 0.3718 -0.3170 +50911TIP3 H162796 11.242 9.228 11.008 -0.2113 0.0345 1.4275 +50911TIP3 H262797 11.379 9.167 10.984 -0.1517 1.0884 -1.3552 +50912TIP3 OH262798 8.231 0.624 9.919 0.0490 0.5298 -0.8433 +50912TIP3 H162799 8.143 0.652 9.943 -0.3614 -0.0803 -1.5566 +50912TIP3 H262800 8.266 0.697 9.868 0.5343 1.3905 0.6758 +50913TIP3 OH262801 6.898 5.893 8.026 -0.2193 -0.0550 -0.0472 +50913TIP3 H162802 6.869 5.976 7.988 -2.6116 -1.2229 -0.9740 +50913TIP3 H262803 6.852 5.886 8.109 2.6744 1.0545 1.8362 +50914TIP3 OH262804 8.609 3.425 11.346 -0.0022 -0.2733 -1.0217 +50914TIP3 H162805 8.621 3.419 11.251 -0.1468 -0.6829 -1.0159 +50914TIP3 H262806 8.523 3.466 11.356 0.1137 -0.0171 -1.0670 +50915TIP3 OH262807 9.171 9.737 13.751 0.4740 -0.8161 0.3254 +50915TIP3 H162808 9.154 9.644 13.762 -0.2221 -0.6462 0.7556 +50915TIP3 H262809 9.179 9.771 13.840 -0.7909 -0.2012 0.2232 +50916TIP3 OH262810 7.617 5.877 8.575 0.0682 0.7242 0.3138 +50916TIP3 H162811 7.549 5.868 8.509 -0.9664 0.3829 1.3960 +50916TIP3 H262812 7.570 5.879 8.658 1.4005 0.2326 1.1115 +50917TIP3 OH262813 6.779 5.111 13.457 -0.4321 0.0250 0.2174 +50917TIP3 H162814 6.872 5.110 13.435 -0.8936 -0.1322 -1.9712 +50917TIP3 H262815 6.751 5.201 13.443 -0.6787 -0.0031 0.5213 +50918TIP3 OH262816 4.427 6.301 12.893 -0.0911 -0.1282 0.2205 +50918TIP3 H162817 4.394 6.390 12.898 -0.7351 -0.3560 0.1163 +50918TIP3 H262818 4.410 6.264 12.979 1.7638 0.3803 0.8419 +50919TIP3 OH262819 11.540 2.925 13.297 0.0942 0.5040 0.5384 +50919TIP3 H162820 11.545 2.966 13.211 -1.2117 1.4727 0.8886 +50919TIP3 H262821 11.621 2.951 13.341 0.9555 -0.3139 -0.4923 +50920TIP3 OH262822 1.723 9.441 12.242 -0.2071 0.4659 0.1061 +50920TIP3 H162823 1.777 9.507 12.198 -0.9557 1.7587 1.0490 +50920TIP3 H262824 1.736 9.361 12.191 0.4638 1.4244 -1.2804 +50921TIP3 OH262825 1.860 9.953 11.510 0.3702 -0.3140 -0.3881 +50921TIP3 H162826 1.823 9.890 11.449 -1.9385 -0.2928 0.8657 +50921TIP3 H262827 1.951 9.926 11.522 0.5307 -1.0148 -2.8535 +50922TIP3 OH262828 11.453 6.698 7.895 -0.0143 -0.3641 0.2862 +50922TIP3 H162829 11.504 6.681 7.816 1.7042 -1.3773 1.5291 +50922TIP3 H262830 11.387 6.628 7.896 1.9484 -2.3544 1.2528 +50923TIP3 OH262831 6.716 11.075 12.225 -0.4763 0.0124 0.8116 +50923TIP3 H162832 6.768 11.111 12.297 0.5976 -0.3001 0.2067 +50923TIP3 H262833 6.771 11.086 12.147 -1.4010 -0.1447 0.1186 +50924TIP3 OH262834 7.262 11.445 9.124 -0.1661 -0.6473 -0.5873 +50924TIP3 H162835 7.340 11.497 9.147 -0.3093 -0.4057 -0.6500 +50924TIP3 H262836 7.191 11.485 9.174 -0.2356 -0.9198 -0.4694 +50925TIP3 OH262837 8.054 9.843 14.427 0.5406 0.0311 0.0084 +50925TIP3 H162838 8.093 9.756 14.424 -2.9250 -1.7027 0.2260 +50925TIP3 H262839 8.042 9.868 14.336 3.3331 1.3154 -0.1136 +50926TIP3 OH262840 8.488 4.228 14.347 0.3744 0.1736 -0.4797 +50926TIP3 H162841 8.539 4.299 14.308 3.3654 -0.5906 1.6801 +50926TIP3 H262842 8.439 4.269 14.418 0.4056 0.4300 -0.6063 +50927TIP3 OH262843 6.724 5.876 13.029 -0.1736 0.4031 0.0066 +50927TIP3 H162844 6.778 5.810 13.072 0.5143 0.3341 -0.9393 +50927TIP3 H262845 6.656 5.896 13.093 0.1152 -0.5805 0.6458 +50928TIP3 OH262846 11.100 0.993 9.794 -0.2053 0.2374 -0.1448 +50928TIP3 H162847 11.140 1.081 9.788 -1.2151 0.6951 -0.3175 +50928TIP3 H262848 11.157 0.938 9.740 -0.0315 0.9689 -0.7285 +50929TIP3 OH262849 2.352 9.443 10.823 -0.1494 -0.0902 -0.2856 +50929TIP3 H162850 2.367 9.357 10.864 -0.8675 -0.2896 -0.4268 +50929TIP3 H262851 2.304 9.492 10.889 3.9350 1.8050 1.6498 +50930TIP3 OH262852 9.519 5.504 9.404 0.6342 -0.3724 0.1939 +50930TIP3 H162853 9.575 5.460 9.340 -0.4684 0.3111 -1.2919 +50930TIP3 H262854 9.546 5.596 9.402 0.2812 -0.2595 0.3548 +50931TIP3 OH262855 10.789 2.801 9.225 0.2494 -0.1319 -0.4368 +50931TIP3 H162856 10.828 2.714 9.233 -0.5451 -0.3700 1.6528 +50931TIP3 H262857 10.722 2.791 9.157 0.2061 -1.1592 -0.2683 +50932TIP3 OH262858 8.206 8.233 14.339 -0.1254 -0.1338 -0.0130 +50932TIP3 H162859 8.207 8.212 14.432 0.6970 -0.7565 -0.1508 +50932TIP3 H262860 8.281 8.289 14.325 1.6731 -2.5471 -0.8070 +50933TIP3 OH262861 7.181 10.566 11.493 -0.3204 -0.2258 -0.6093 +50933TIP3 H162862 7.245 10.499 11.468 0.9753 1.0040 -0.6896 +50933TIP3 H262863 7.143 10.595 11.410 -1.1483 -1.0784 -0.5493 +50934TIP3 OH262864 11.058 1.744 10.600 -0.2755 0.2650 0.2735 +50934TIP3 H162865 11.111 1.765 10.677 0.5295 0.7835 -0.4096 +50934TIP3 H262866 10.976 1.791 10.615 0.0635 0.7788 0.5871 +50935TIP3 OH262867 10.271 3.963 14.184 -0.2031 -0.1395 0.2611 +50935TIP3 H162868 10.330 4.033 14.213 1.0497 -1.1716 0.2881 +50935TIP3 H262869 10.298 3.946 14.093 -1.2669 0.1688 -0.1325 +50936TIP3 OH262870 9.027 10.920 13.365 0.0139 0.4045 -0.2512 +50936TIP3 H162871 8.944 10.934 13.320 0.7448 0.5200 -1.6430 +50936TIP3 H262872 9.080 10.871 13.303 1.4922 1.6180 -0.0236 +50937TIP3 OH262873 6.856 7.283 14.018 0.1563 0.0393 0.2412 +50937TIP3 H162874 6.866 7.213 14.083 -1.7583 0.7318 1.3614 +50937TIP3 H262875 6.794 7.344 14.058 0.2540 1.3737 -1.5441 +50938TIP3 OH262876 7.615 7.184 10.795 0.9945 -0.2878 -0.2333 +50938TIP3 H162877 7.642 7.174 10.704 2.8231 -0.5104 0.2924 +50938TIP3 H262878 7.691 7.224 10.838 -0.8876 2.7617 0.6125 +50939TIP3 OH262879 5.029 2.697 11.863 -0.1315 -0.4249 0.2222 +50939TIP3 H162880 5.104 2.709 11.921 -0.0855 -1.1103 0.3124 +50939TIP3 H262881 5.063 2.714 11.775 -0.2268 0.7249 0.3978 +50940TIP3 OH262882 7.581 10.643 6.853 -1.1817 0.1932 -0.6624 +50940TIP3 H162883 7.521 10.568 6.856 -0.2819 -0.5102 1.1459 +50940TIP3 H262884 7.542 10.707 6.913 -0.6822 0.1585 -0.2941 +50941TIP3 OH262885 10.857 5.641 13.093 0.0395 0.2093 0.8718 +50941TIP3 H162886 10.869 5.549 13.116 -1.3145 -0.9085 -2.2999 +50941TIP3 H262887 10.947 5.674 13.083 0.7969 -2.1854 -2.3492 +50942TIP3 OH262888 9.310 0.717 13.271 -0.5164 -0.7605 0.6950 +50942TIP3 H162889 9.297 0.791 13.211 -0.1230 -0.8138 0.5445 +50942TIP3 H262890 9.394 0.735 13.313 0.6547 -2.2086 -0.9182 +50943TIP3 OH262891 1.225 1.940 14.025 0.2798 0.2045 0.7278 +50943TIP3 H162892 1.227 1.874 13.956 1.3531 0.8106 0.1584 +50943TIP3 H262893 1.313 1.977 14.026 -0.6563 2.7438 -0.0987 +50944TIP3 OH262894 9.797 4.627 12.457 -0.6636 0.9235 -0.0394 +50944TIP3 H162895 9.758 4.672 12.532 0.4656 2.3236 -0.2458 +50944TIP3 H262896 9.891 4.627 12.476 -0.6378 -2.2172 0.3869 +50945TIP3 OH262897 11.333 3.656 12.405 -0.0682 0.8763 -0.1347 +50945TIP3 H162898 11.285 3.610 12.336 0.2169 -0.2025 0.3717 +50945TIP3 H262899 11.425 3.643 12.382 0.1836 -2.1879 2.0534 +50946TIP3 OH262900 10.753 6.061 10.771 0.0460 0.4217 -0.1198 +50946TIP3 H162901 10.802 6.073 10.852 1.7252 0.8946 -1.1680 +50946TIP3 H262902 10.772 5.971 10.744 -0.0348 0.4554 -0.2940 +50947TIP3 OH262903 2.545 1.958 13.013 0.5866 0.0037 -0.2190 +50947TIP3 H162904 2.592 1.916 12.941 0.1026 -0.2867 -0.3703 +50947TIP3 H262905 2.574 1.911 13.091 0.6563 -0.0819 -0.2955 +50948TIP3 OH262906 10.101 0.480 13.892 -0.4925 0.3551 0.2021 +50948TIP3 H162907 10.027 0.460 13.948 -0.8042 -0.2651 -0.4156 +50948TIP3 H262908 10.070 0.550 13.834 -1.0194 -0.7148 -0.8561 +50949TIP3 OH262909 6.478 11.265 10.161 0.9578 -0.0043 -0.0490 +50949TIP3 H162910 6.481 11.230 10.072 1.2491 -2.0881 0.7220 +50949TIP3 H262911 6.469 11.187 10.216 1.6485 1.1849 1.7968 +50950TIP3 OH262912 0.792 10.389 10.883 -0.0805 -0.5006 0.6130 +50950TIP3 H162913 0.726 10.332 10.922 1.7915 -1.7132 2.2130 +50950TIP3 H262914 0.818 10.344 10.803 1.3934 -2.0153 1.8714 +50951TIP3 OH262915 6.694 0.873 15.108 0.1854 -0.3637 -0.0814 +50951TIP3 H162916 6.784 0.884 15.080 -0.6709 0.5628 -2.7950 +50951TIP3 H262917 6.691 0.785 15.145 2.2581 -0.2568 0.4494 +50952TIP3 OH262918 3.100 7.003 11.535 0.1615 -0.0146 0.2662 +50952TIP3 H162919 3.062 6.921 11.566 0.3528 -0.3751 -0.4458 +50952TIP3 H262920 3.066 7.014 11.446 1.1787 0.0018 -0.1361 +50953TIP3 OH262921 2.774 8.476 10.053 0.2576 0.2433 0.0816 +50953TIP3 H162922 2.841 8.521 10.003 -1.8626 2.6891 -0.7293 +50953TIP3 H262923 2.736 8.412 9.992 1.5166 -0.8818 0.4320 +50954TIP3 OH262924 4.987 10.180 8.737 -0.0671 0.5757 -0.4045 +50954TIP3 H162925 4.980 10.140 8.651 -1.5252 -0.3071 0.0933 +50954TIP3 H262926 5.065 10.235 8.732 1.5284 -1.6252 -1.4076 +50955TIP3 OH262927 10.871 8.903 13.739 -0.1181 -0.0845 0.2374 +50955TIP3 H162928 10.823 8.821 13.747 0.3879 -0.2943 1.3606 +50955TIP3 H262929 10.804 8.970 13.733 -0.5770 -0.3810 1.6799 +50956TIP3 OH262930 7.880 9.583 14.475 -0.0393 -0.2235 0.1647 +50956TIP3 H162931 7.958 9.565 14.527 0.3948 -0.3494 -0.5092 +50956TIP3 H262932 7.846 9.666 14.510 -0.6419 -1.0640 1.6548 +50957TIP3 OH262933 1.595 5.028 11.301 0.2280 0.7786 0.2827 +50957TIP3 H162934 1.543 4.948 11.295 -0.5538 1.1976 1.3164 +50957TIP3 H262935 1.683 4.998 11.327 0.2780 0.1548 -0.5879 +50958TIP3 OH262936 7.050 2.561 8.483 -0.3273 -0.4678 -0.9713 +50958TIP3 H162937 6.975 2.595 8.531 -0.5805 0.4625 -1.9691 +50958TIP3 H262938 7.013 2.532 8.399 0.1475 -1.7424 -0.7529 +50959TIP3 OH262939 2.045 0.508 13.343 -0.4140 -0.3151 -0.5143 +50959TIP3 H162940 2.109 0.548 13.402 -0.0809 1.1185 -1.7895 +50959TIP3 H262941 2.088 0.428 13.313 0.8347 0.6490 -1.3872 +50960TIP3 OH262942 0.784 4.503 9.030 0.2480 -0.0000 -0.2306 +50960TIP3 H162943 0.757 4.423 8.986 -1.3191 0.4899 -0.2221 +50960TIP3 H262944 0.837 4.474 9.104 -1.5299 -1.1338 0.6553 +50961TIP3 OH262945 3.176 8.058 14.658 -0.2074 -0.9526 -0.4351 +50961TIP3 H162946 3.185 8.122 14.588 -1.9622 -0.0430 0.0988 +50961TIP3 H262947 3.240 8.084 14.724 0.3724 -0.8927 -1.0078 +50962TIP3 OH262948 1.786 9.645 11.839 -0.0888 -0.2649 0.1082 +50962TIP3 H162949 1.842 9.646 11.917 3.1450 0.2611 -2.0269 +50962TIP3 H262950 1.766 9.737 11.822 -1.3678 -0.4239 0.6327 +50963TIP3 OH262951 4.105 8.227 12.904 -0.1566 -0.1156 0.5634 +50963TIP3 H162952 4.154 8.148 12.880 0.6661 0.5550 -0.0229 +50963TIP3 H262953 4.021 8.218 12.858 0.0853 -0.4590 0.1834 +50964TIP3 OH262954 9.315 1.289 14.595 0.5573 0.1315 -0.3764 +50964TIP3 H162955 9.272 1.326 14.672 -1.1344 0.1693 -1.2897 +50964TIP3 H262956 9.383 1.353 14.573 1.5566 -0.2274 1.4578 +50965TIP3 OH262957 0.765 6.093 12.274 0.1969 -0.5563 -0.4609 +50965TIP3 H162958 0.794 6.033 12.343 -0.3423 0.4459 0.6663 +50965TIP3 H262959 0.669 6.095 12.282 0.0765 -0.8160 -1.5864 +50966TIP3 OH262960 7.146 2.131 13.454 0.5617 -0.0901 -0.7191 +50966TIP3 H162961 7.213 2.064 13.439 1.1118 0.1448 0.5278 +50966TIP3 H262962 7.117 2.156 13.367 2.3144 -0.0040 -1.3178 +50967TIP3 OH262963 10.746 2.722 12.191 0.3013 -0.0825 -0.1519 +50967TIP3 H162964 10.746 2.814 12.167 2.0294 0.1459 0.5728 +50967TIP3 H262965 10.838 2.696 12.189 -0.0189 -1.4612 0.8579 +50968TIP3 OH262966 2.794 1.498 8.285 0.2558 -1.1359 -0.0827 +50968TIP3 H162967 2.781 1.434 8.355 -0.0826 -2.7817 -1.5775 +50968TIP3 H262968 2.882 1.532 8.300 -0.3790 -0.2749 2.0205 +50969TIP3 OH262969 2.274 6.657 11.031 0.4032 0.0975 0.6395 +50969TIP3 H162970 2.359 6.658 10.985 -0.6502 0.5471 -1.4443 +50969TIP3 H262971 2.216 6.610 10.971 -0.6765 -0.8348 2.3606 +50970TIP3 OH262972 10.653 9.060 13.710 -0.1616 0.0452 -0.0271 +50970TIP3 H162973 10.568 9.077 13.750 0.4966 -0.3905 1.6307 +50970TIP3 H262974 10.632 9.022 13.624 -1.6267 -0.0286 0.3401 +50971TIP3 OH262975 0.900 9.704 13.800 0.5079 0.2426 0.8132 +50971TIP3 H162976 0.933 9.789 13.828 1.2818 -0.2907 1.5755 +50971TIP3 H262977 0.805 9.709 13.813 0.6757 0.5889 1.9613 +50972TIP3 OH262978 7.225 11.420 13.808 0.0207 -0.0163 -0.4157 +50972TIP3 H162979 7.214 11.515 13.811 1.9325 0.2576 -0.6547 +50972TIP3 H262980 7.145 11.385 13.847 -0.5332 1.6934 0.0693 +50973TIP3 OH262981 9.324 11.241 14.864 0.0215 0.7021 0.2836 +50973TIP3 H162982 9.294 11.169 14.919 0.2655 0.3938 0.0115 +50973TIP3 H262983 9.294 11.219 14.776 0.3382 0.7913 0.1505 +50974TIP3 OH262984 2.656 9.461 10.310 0.4320 -0.0330 -0.1146 +50974TIP3 H162985 2.706 9.501 10.239 -1.8225 2.3846 -0.5030 +50974TIP3 H262986 2.709 9.476 10.388 2.5074 -1.8937 -1.0576 +50975TIP3 OH262987 3.849 1.280 12.658 -0.2831 -0.2056 0.4574 +50975TIP3 H162988 3.919 1.219 12.682 -1.3914 -0.9484 1.9948 +50975TIP3 H262989 3.812 1.244 12.578 -1.2345 -1.8788 1.6045 +50976TIP3 OH262990 0.513 5.531 13.004 -0.4165 0.5442 0.5051 +50976TIP3 H162991 0.531 5.441 13.030 1.7543 0.3522 -1.3453 +50976TIP3 H262992 0.517 5.530 12.908 -0.6760 2.5368 0.4238 +50977TIP3 OH262993 1.266 3.823 14.930 0.4474 0.4661 0.2189 +50977TIP3 H162994 1.223 3.776 15.002 -0.0550 1.1116 0.3524 +50977TIP3 H262995 1.253 3.768 14.853 1.3189 -0.4215 0.6814 +50978TIP3 OH262996 2.960 5.444 13.236 0.0256 -0.3128 -0.7091 +50978TIP3 H162997 2.892 5.455 13.303 0.3728 0.0309 -0.4091 +50978TIP3 H262998 3.035 5.410 13.285 0.3201 0.0558 -0.9086 +50979TIP3 OH262999 3.387 8.146 11.447 -0.4915 0.8788 -0.0647 +50979TIP3 H163000 3.293 8.150 11.463 -0.3741 -0.2430 1.0176 +50979TIP3 H263001 3.425 8.197 11.519 -0.1462 -1.2411 1.3466 +50980TIP3 OH263002 4.208 8.358 11.862 0.5555 -0.4808 0.5482 +50980TIP3 H163003 4.240 8.334 11.775 1.6660 -2.3167 1.3926 +50980TIP3 H263004 4.167 8.278 11.895 0.7001 -0.0015 1.9563 +50981TIP3 OH263005 8.637 7.928 11.882 0.1840 -0.2707 -0.1256 +50981TIP3 H163006 8.626 7.915 11.788 0.1344 -1.0902 -0.0160 +50981TIP3 H263007 8.618 7.842 11.920 -1.0014 0.3593 0.7398 +50982TIP3 OH263008 11.538 5.824 12.289 -0.1678 0.4214 0.0557 +50982TIP3 H163009 11.484 5.892 12.329 -0.8201 -0.0408 -0.0146 +50982TIP3 H263010 11.477 5.752 12.271 0.4971 -0.1757 0.1091 +50983TIP3 OH263011 0.705 3.119 11.870 -0.4393 -0.3941 0.2729 +50983TIP3 H163012 0.674 3.129 11.780 -0.7292 2.4519 0.5762 +50983TIP3 H263013 0.774 3.052 11.865 0.8521 0.9755 -2.4394 +50984TIP3 OH263014 2.140 7.264 13.305 0.4181 -0.1167 0.0116 +50984TIP3 H163015 2.160 7.353 13.276 -2.9978 0.4125 -1.1565 +50984TIP3 H263016 2.122 7.215 13.225 -0.3790 -1.1186 0.7630 +50985TIP3 OH263017 1.876 1.869 8.748 0.6011 0.5949 -0.1915 +50985TIP3 H163018 1.847 1.955 8.780 -0.4596 1.4880 -3.1776 +50985TIP3 H263019 1.936 1.890 8.676 1.1612 -1.1943 -0.2837 +50986TIP3 OH263020 0.575 9.133 11.423 -0.2068 0.0821 -0.3468 +50986TIP3 H163021 0.523 9.213 11.428 -1.4126 -0.7310 1.3959 +50986TIP3 H263022 0.612 9.123 11.511 0.4118 -0.9574 -0.7038 +50987TIP3 OH263023 7.672 3.485 13.643 0.4666 0.2954 0.2083 +50987TIP3 H163024 7.676 3.571 13.601 -1.1044 0.3108 0.0435 +50987TIP3 H263025 7.684 3.504 13.736 2.2409 0.4412 -0.0113 +50988TIP3 OH263026 6.685 10.896 12.589 -0.6749 -0.1203 -0.0782 +50988TIP3 H163027 6.606 10.885 12.642 -0.7777 -0.4159 -0.2886 +50988TIP3 H263028 6.654 10.934 12.507 -0.4436 0.8647 0.2821 +50989TIP3 OH263029 10.781 4.329 8.467 -0.0155 -0.2373 -0.1130 +50989TIP3 H163030 10.865 4.292 8.440 0.3948 -0.5513 1.4460 +50989TIP3 H263031 10.720 4.302 8.399 0.9258 -1.0229 -0.6799 +50990TIP3 OH263032 5.872 8.897 12.118 0.3775 -0.3506 -0.9273 +50990TIP3 H163033 5.860 8.983 12.157 1.3493 0.0254 -1.4329 +50990TIP3 H263034 5.966 8.880 12.124 0.0314 -2.0220 0.4920 +50991TIP3 OH263035 3.114 10.866 12.573 -0.0227 -0.2379 0.6302 +50991TIP3 H163036 3.135 10.855 12.666 -0.1217 1.0942 0.8258 +50991TIP3 H263037 3.065 10.948 12.569 0.6932 0.1549 -0.7141 +50992TIP3 OH263038 9.618 7.437 13.373 -0.4094 0.0276 -0.2961 +50992TIP3 H163039 9.559 7.372 13.335 1.2825 -2.2730 0.7620 +50992TIP3 H263040 9.705 7.409 13.345 0.4467 1.3794 0.8738 +50993TIP3 OH263041 0.444 9.339 7.333 -0.3414 -0.1077 -0.5942 +50993TIP3 H163042 0.473 9.252 7.363 -0.8026 -0.2510 -0.5548 +50993TIP3 H263043 0.524 9.380 7.300 0.5134 0.6268 2.1305 +50994TIP3 OH263044 3.413 5.137 14.442 0.0169 -0.5770 0.0444 +50994TIP3 H163045 3.380 5.219 14.405 -1.0990 -0.8423 0.4101 +50994TIP3 H263046 3.469 5.164 14.515 1.9447 -0.0635 -1.5329 +50995TIP3 OH263047 6.895 8.954 8.625 -0.0587 0.6346 0.1793 +50995TIP3 H163048 6.974 8.925 8.671 0.7320 1.4887 -0.6034 +50995TIP3 H263049 6.867 9.032 8.673 -0.6683 0.1239 0.6832 +50996TIP3 OH263050 9.319 6.656 8.913 0.3647 0.6355 0.0328 +50996TIP3 H163051 9.289 6.614 8.993 -0.4662 0.5823 -0.2862 +50996TIP3 H263052 9.381 6.722 8.941 -0.7218 1.3481 0.8228 +50997TIP3 OH263053 5.981 5.849 11.752 -0.4740 0.1379 0.1172 +50997TIP3 H163054 5.915 5.800 11.801 -0.0947 -0.8093 -0.2849 +50997TIP3 H263055 6.047 5.783 11.730 -0.9828 0.3461 -2.3044 +50998TIP3 OH263056 6.102 7.945 11.593 0.4408 0.2699 0.2801 +50998TIP3 H163057 6.027 7.885 11.591 0.1733 0.5128 -3.0100 +50998TIP3 H263058 6.091 7.994 11.674 -1.7811 -1.1502 0.9295 +50999TIP3 OH263059 5.423 7.891 12.474 0.0545 0.4775 -0.1106 +50999TIP3 H163060 5.435 7.934 12.559 0.6678 -0.9324 0.5509 +50999TIP3 H263061 5.500 7.917 12.423 0.7924 -0.4055 0.5389 +51000TIP3 OH263062 5.053 7.142 9.173 0.5259 0.6454 0.4192 +51000TIP3 H163063 5.079 7.059 9.214 -1.8087 -0.1836 0.3838 +51000TIP3 H263064 5.123 7.203 9.197 2.0983 -1.1916 0.8392 +51001TIP3 OH263065 10.703 0.970 11.512 -0.1696 -0.0629 0.1670 +51001TIP3 H163066 10.666 0.924 11.436 1.0787 -0.8349 -0.0009 +51001TIP3 H263067 10.763 1.035 11.474 0.7434 -0.7036 0.4871 +51002TIP3 OH263068 1.897 10.942 12.616 -0.4013 0.0776 0.1724 +51002TIP3 H163069 1.988 10.911 12.616 -0.2089 0.6156 1.1143 +51002TIP3 H263070 1.901 11.030 12.579 -0.8893 -0.7580 -2.0663 +51003TIP3 OH263071 9.069 0.158 14.621 0.4796 0.3453 -0.0274 +51003TIP3 H163072 9.071 0.230 14.558 -1.2546 -0.9340 -1.7042 +51003TIP3 H263073 9.014 0.189 14.692 1.7747 1.5250 0.4827 +51004TIP3 OH263074 9.400 6.035 9.660 -0.0591 0.3070 -0.7394 +51004TIP3 H163075 9.475 6.014 9.604 -0.0799 -2.6730 0.1790 +51004TIP3 H263076 9.428 6.111 9.711 2.9949 -1.5414 0.6092 +51005TIP3 OH263077 7.889 2.539 13.779 0.3697 -0.3096 -0.4446 +51005TIP3 H163078 7.882 2.631 13.755 0.4692 -0.1151 0.2657 +51005TIP3 H263079 7.805 2.518 13.821 0.3594 -0.5378 -0.5725 +51006TIP3 OH263080 4.162 4.140 8.427 0.3698 0.0124 0.0418 +51006TIP3 H163081 4.110 4.203 8.377 1.5985 0.3281 -0.8846 +51006TIP3 H263082 4.157 4.172 8.517 0.0205 0.7674 -0.2323 +51007TIP3 OH263083 6.983 6.621 13.167 0.1479 0.8215 0.4309 +51007TIP3 H163084 6.944 6.638 13.081 -2.6253 -0.0102 1.4198 +51007TIP3 H263085 6.957 6.696 13.220 0.4197 0.5287 0.9830 +51008TIP3 OH263086 1.406 2.379 9.833 -0.3759 -0.7473 0.1904 +51008TIP3 H163087 1.499 2.378 9.810 -0.5308 0.4572 -0.5622 +51008TIP3 H263088 1.363 2.330 9.764 -0.5547 0.7702 -0.8234 +51009TIP3 OH263089 2.379 2.146 13.833 -0.3364 -0.0754 -0.0914 +51009TIP3 H163090 2.457 2.183 13.791 -0.8024 -0.0682 -0.9704 +51009TIP3 H263091 2.306 2.178 13.781 -0.9994 0.5187 1.1685 +51010TIP3 OH263092 3.603 2.577 12.726 -0.5527 0.0207 0.2937 +51010TIP3 H163093 3.556 2.552 12.805 -1.1799 0.6934 0.1428 +51010TIP3 H263094 3.542 2.632 12.677 0.3990 0.9632 0.1158 +51011TIP3 OH263095 0.142 5.069 9.406 -0.2842 -0.3801 0.1695 +51011TIP3 H163096 0.204 5.143 9.406 -0.6281 -0.0829 -0.4810 +51011TIP3 H263097 0.166 5.018 9.484 0.1707 0.2375 0.4468 +51012TIP3 OH263098 0.864 5.131 9.695 -0.0780 0.1092 0.3187 +51012TIP3 H163099 0.783 5.175 9.671 -1.0102 -1.5529 0.3170 +51012TIP3 H263100 0.917 5.132 9.615 -0.1793 0.9562 0.2487 +51013TIP3 OH263101 5.820 1.539 7.443 -0.2580 -0.0935 0.5830 +51013TIP3 H163102 5.776 1.568 7.364 -0.6303 -0.0707 0.7987 +51013TIP3 H263103 5.864 1.618 7.477 0.8011 -0.3315 -0.1772 +51014TIP3 OH263104 10.121 0.345 11.224 0.3195 -0.6139 0.1135 +51014TIP3 H163105 10.058 0.402 11.268 2.1036 1.6965 -0.1180 +51014TIP3 H263106 10.177 0.313 11.295 1.0883 0.3277 -0.0456 +51015TIP3 OH263107 11.549 6.630 12.079 -0.6763 0.4076 0.3556 +51015TIP3 H163108 11.547 6.570 12.154 -1.0133 1.1177 0.9207 +51015TIP3 H263109 11.558 6.572 12.003 -0.1282 -0.3126 0.9485 +51016TIP3 OH263110 4.514 5.469 9.749 0.4646 0.2178 0.3692 +51016TIP3 H163111 4.465 5.468 9.667 -0.1301 -0.3091 0.7193 +51016TIP3 H263112 4.560 5.553 9.749 1.5772 -0.3393 -1.1338 +51017TIP3 OH263113 5.303 4.046 15.334 0.1693 -0.2358 -0.5749 +51017TIP3 H163114 5.219 4.086 15.312 -0.0323 -1.5223 -2.2920 +51017TIP3 H263115 5.336 4.099 15.407 -2.3953 -0.0726 0.5804 +51018TIP3 OH263116 7.802 8.746 10.785 0.9960 0.6956 -0.7529 +51018TIP3 H163117 7.737 8.815 10.775 -2.6009 -1.9229 2.0271 +51018TIP3 H263118 7.788 8.689 10.709 -0.7249 -0.3019 0.2535 +51019TIP3 OH263119 2.971 6.017 10.558 0.6119 0.3058 0.1340 +51019TIP3 H163120 2.926 6.078 10.499 -0.9542 0.2778 1.2383 +51019TIP3 H263121 3.011 5.953 10.500 -1.7811 -0.3441 -0.9097 +51020TIP3 OH263122 1.767 10.479 12.490 -0.2561 0.1977 0.3146 +51020TIP3 H163123 1.718 10.468 12.409 0.2332 0.5003 -0.0226 +51020TIP3 H263124 1.700 10.498 12.556 -0.5834 0.6974 -0.1596 +51021TIP3 OH263125 7.813 10.886 13.695 -0.3249 0.0364 -0.6633 +51021TIP3 H163126 7.827 10.979 13.713 -0.4446 -0.1033 0.1501 +51021TIP3 H263127 7.856 10.872 13.610 -0.1463 0.7894 -0.7047 +51022TIP3 OH263128 0.855 0.479 13.371 0.2927 -0.2545 -0.1847 +51022TIP3 H163129 0.787 0.418 13.402 0.8229 0.0690 1.7863 +51022TIP3 H263130 0.807 0.541 13.317 -0.8301 -0.6158 0.3360 +51023TIP3 OH263131 6.275 10.105 14.143 -0.7117 -0.3580 -0.8801 +51023TIP3 H163132 6.237 10.021 14.169 1.3617 -1.5802 -1.5610 +51023TIP3 H263133 6.356 10.081 14.098 -0.3258 2.0105 -1.5469 +51024TIP3 OH263134 7.277 5.561 13.449 -0.5941 0.2839 -0.6430 +51024TIP3 H163135 7.220 5.578 13.523 0.4429 -0.9513 0.4785 +51024TIP3 H263136 7.257 5.471 13.422 0.3135 0.0725 -0.6637 +51025TIP3 OH263137 0.197 4.028 14.030 0.0487 -0.2005 0.3723 +51025TIP3 H163138 0.155 3.943 14.016 -0.2311 -0.1064 0.6205 +51025TIP3 H263139 0.255 4.039 13.955 0.6103 -0.9292 0.6891 +51026TIP3 OH263140 2.245 2.646 12.637 0.4573 0.5331 0.6195 +51026TIP3 H163141 2.181 2.715 12.624 -0.0506 0.2826 1.6597 +51026TIP3 H263142 2.304 2.680 12.704 0.4117 0.1117 0.8807 +51027TIP3 OH263143 10.994 5.077 11.555 0.5977 -0.0429 -0.1066 +51027TIP3 H163144 11.047 5.155 11.538 -1.2461 0.8470 -2.1898 +51027TIP3 H263145 10.974 5.042 11.469 0.2714 -2.0980 0.7407 +51028TIP3 OH263146 0.036 5.930 9.799 -0.4667 0.0577 0.6578 +51028TIP3 H163147 -0.028 5.872 9.840 -0.2032 -0.1310 0.8063 +51028TIP3 H263148 0.059 5.993 9.867 0.8773 -0.9850 1.2179 +51029TIP3 OH263149 8.044 4.270 8.763 0.8332 -0.5758 0.1942 +51029TIP3 H163150 8.123 4.291 8.812 0.7711 -1.2193 0.5800 +51029TIP3 H263151 8.068 4.288 8.672 0.3911 2.3628 0.5455 +51030TIP3 OH263152 3.754 2.104 9.989 0.2631 -0.0166 0.5209 +51030TIP3 H163153 3.664 2.123 9.964 0.5489 -0.2596 -0.7738 +51030TIP3 H263154 3.806 2.124 9.911 1.2996 -0.1721 1.1422 +51031TIP3 OH263155 7.784 3.640 10.057 -0.9730 0.3163 -0.0758 +51031TIP3 H163156 7.834 3.564 10.084 0.0316 0.6457 -0.9325 +51031TIP3 H263157 7.731 3.610 9.983 0.4104 0.7390 -1.2767 +51032TIP3 OH263158 4.602 11.415 12.780 -0.3247 -0.1287 0.3980 +51032TIP3 H163159 4.574 11.344 12.838 0.6919 0.0438 1.1302 +51032TIP3 H263160 4.684 11.447 12.818 -1.6437 2.6805 1.1434 +51033TIP3 OH263161 0.064 8.557 11.532 -0.4409 -0.0353 1.0692 +51033TIP3 H163162 0.105 8.612 11.598 -1.4129 1.3309 0.5727 +51033TIP3 H263163 -0.026 8.544 11.563 -0.0408 -2.0522 1.5745 +51034TIP3 OH263164 0.442 1.764 13.316 -0.1121 -0.4634 -0.1209 +51034TIP3 H163165 0.412 1.751 13.226 -1.4842 0.0667 0.2361 +51034TIP3 H263166 0.537 1.772 13.309 -0.2056 -0.3747 -1.5280 +51035TIP3 OH263167 8.150 0.074 14.995 -1.1205 -0.4272 0.1835 +51035TIP3 H163168 8.197 0.130 14.933 0.5924 -0.8913 0.9884 +51035TIP3 H263169 8.059 0.104 14.990 -0.6327 1.0242 -0.9085 +51036TIP3 OH263170 5.566 4.957 14.329 -0.3302 -0.0306 0.0724 +51036TIP3 H163171 5.535 5.036 14.285 1.9196 1.0363 0.2513 +51036TIP3 H263172 5.559 4.888 14.263 -0.6852 0.7024 -0.6682 +51037TIP3 OH263173 3.032 5.320 9.384 -0.0147 0.6213 0.2017 +51037TIP3 H163174 3.024 5.286 9.473 0.0042 3.1404 1.2740 +51037TIP3 H263175 2.952 5.292 9.340 0.1089 -0.9100 0.9118 +51038TIP3 OH263176 8.872 1.697 11.917 0.4335 0.1094 0.2614 +51038TIP3 H163177 8.824 1.780 11.919 1.0737 0.4892 0.2259 +51038TIP3 H263178 8.876 1.673 11.825 -0.6419 -0.5033 0.3536 +51039TIP3 OH263179 8.575 6.310 7.865 0.0271 -0.7323 0.2825 +51039TIP3 H163180 8.648 6.335 7.922 1.8753 -0.2595 -2.1292 +51039TIP3 H263181 8.497 6.342 7.911 1.5189 0.9244 1.8278 +51040TIP3 OH263182 2.968 8.816 8.593 0.2299 0.6902 0.3305 +51040TIP3 H163183 3.052 8.817 8.547 -0.2434 1.4691 -0.5629 +51040TIP3 H263184 2.979 8.750 8.661 0.8254 -0.8647 -1.1801 +51041TIP3 OH263185 3.411 11.208 13.354 0.0620 0.0805 0.4347 +51041TIP3 H163186 3.381 11.295 13.380 2.0871 1.0994 -0.3999 +51041TIP3 H263187 3.486 11.225 13.297 -0.8476 -2.1666 -1.5915 +51042TIP3 OH263188 2.115 11.613 10.903 -0.0238 -0.2063 0.2983 +51042TIP3 H163189 2.197 11.577 10.937 0.0001 -0.6055 -0.1808 +51042TIP3 H263190 2.079 11.544 10.848 -0.6396 0.0019 0.4326 +51043TIP3 OH263191 4.291 6.793 11.732 -0.3415 0.4332 -0.1132 +51043TIP3 H163192 4.383 6.776 11.754 -0.4922 -0.6564 -0.2771 +51043TIP3 H263193 4.244 6.715 11.762 -0.9955 0.3008 -1.4187 +51044TIP3 OH263194 6.988 0.242 15.116 0.4384 -0.0470 -0.4094 +51044TIP3 H163195 6.909 0.292 15.095 -0.3965 -1.1263 0.0812 +51044TIP3 H263196 7.043 0.303 15.164 -1.6319 -0.2298 2.4465 +51045TIP3 OH263197 11.380 3.244 8.747 0.4355 -0.0306 0.0642 +51045TIP3 H163198 11.368 3.334 8.779 1.3134 -0.0443 0.4751 +51045TIP3 H263199 11.295 3.220 8.710 0.6982 1.6154 -1.7438 +51046TIP3 OH263200 5.724 10.948 12.091 -0.5915 -0.4630 0.0388 +51046TIP3 H163201 5.667 10.882 12.052 -0.4662 -0.8481 0.5008 +51046TIP3 H263202 5.788 10.968 12.023 -1.4801 0.2329 -0.6151 +51047TIP3 OH263203 3.783 4.291 13.914 -0.3981 0.4380 -0.0029 +51047TIP3 H163204 3.736 4.210 13.891 -0.7766 0.8196 -0.5956 +51047TIP3 H263205 3.787 4.290 14.009 -0.7313 -0.0967 0.0119 +51048TIP3 OH263206 6.186 3.390 14.568 0.2271 -0.1438 -0.4324 +51048TIP3 H163207 6.214 3.416 14.656 -1.4115 1.6375 -0.3768 +51048TIP3 H263208 6.091 3.379 14.575 0.0747 -0.0003 -1.9742 +51049TIP3 OH263209 4.751 2.351 10.413 -0.6334 -0.2920 0.1444 +51049TIP3 H163210 4.827 2.303 10.447 0.3607 1.0415 -0.1005 +51049TIP3 H263211 4.771 2.443 10.433 -1.8751 0.1395 -0.5348 +51050TIP3 OH263212 6.218 5.859 8.652 -0.3272 -0.5351 -0.0535 +51050TIP3 H163213 6.258 5.941 8.623 -1.5229 0.9685 2.1643 +51050TIP3 H263214 6.128 5.863 8.619 -0.1842 -1.3501 -0.5743 +51051TIP3 OH263215 4.270 1.617 11.711 0.1548 0.6360 -0.2147 +51051TIP3 H163216 4.284 1.680 11.640 -0.0986 -0.3001 -1.1388 +51051TIP3 H263217 4.236 1.539 11.666 -0.9827 0.3588 1.0633 +51052TIP3 OH263218 8.692 1.916 9.817 -0.1495 -0.0648 -0.8932 +51052TIP3 H163219 8.612 1.902 9.868 -0.4719 0.4408 -1.2485 +51052TIP3 H263220 8.761 1.922 9.883 -0.5184 0.3006 -0.5290 +51053TIP3 OH263221 1.109 6.011 11.603 0.2294 0.0828 0.1257 +51053TIP3 H163222 1.024 5.985 11.568 0.9932 -0.6284 -1.2316 +51053TIP3 H263223 1.172 5.952 11.563 1.2297 -0.5244 2.3944 +51054TIP3 OH263224 5.229 6.714 11.247 -0.2424 0.1378 -0.0829 +51054TIP3 H163225 5.318 6.690 11.219 0.1533 2.3039 -0.9117 +51054TIP3 H263226 5.214 6.663 11.326 2.2435 0.5614 0.7687 +51055TIP3 OH263227 5.911 9.174 14.398 0.3295 0.4235 0.2694 +51055TIP3 H163228 5.865 9.255 14.420 0.3350 -0.0036 2.0654 +51055TIP3 H263229 5.841 9.111 14.379 0.2477 0.4114 0.5974 +51056TIP3 OH263230 9.228 9.769 10.249 -0.0762 0.2016 -0.1129 +51056TIP3 H163231 9.262 9.848 10.291 -2.0627 0.5533 0.9634 +51056TIP3 H263232 9.152 9.799 10.200 0.5530 -0.6928 -1.7212 +51057TIP3 OH263233 4.394 9.000 14.728 -0.1882 -0.2829 -0.4222 +51057TIP3 H163234 4.378 8.953 14.646 0.6841 0.1725 -0.8609 +51057TIP3 H263235 4.488 9.015 14.729 -0.4332 1.4394 -0.2867 +51058TIP3 OH263236 0.331 7.113 12.238 -0.4373 -0.4596 -0.0604 +51058TIP3 H163237 0.323 7.017 12.241 -0.5665 -0.4639 2.7408 +51058TIP3 H263238 0.360 7.137 12.327 1.8420 1.9515 -1.3162 +51059TIP3 OH263239 3.203 3.930 14.180 0.4767 -0.1007 0.4726 +51059TIP3 H163240 3.218 3.835 14.180 0.6714 -0.0825 -0.7807 +51059TIP3 H263241 3.123 3.942 14.128 0.0809 0.3779 1.1750 +51060TIP3 OH263242 11.244 3.430 13.781 -0.2784 -0.5899 -0.2069 +51060TIP3 H163243 11.175 3.487 13.813 0.7111 0.5883 -0.0804 +51060TIP3 H263244 11.200 3.365 13.726 -1.3326 0.8745 -1.1466 +51061TIP3 OH263245 1.959 10.479 8.104 0.1993 0.0240 0.0479 +51061TIP3 H163246 1.995 10.559 8.067 -0.3584 0.3643 0.2336 +51061TIP3 H263247 1.986 10.481 8.196 1.3443 -0.6810 -0.2501 +51062TIP3 OH263248 8.239 1.912 12.561 0.1137 0.1392 -0.0628 +51062TIP3 H163249 8.310 1.952 12.611 -0.0718 1.0459 -0.5041 +51062TIP3 H263250 8.159 1.946 12.601 -0.0949 -0.9998 0.5295 +51063TIP3 OH263251 0.618 1.667 8.335 -0.3415 0.9396 0.0745 +51063TIP3 H163252 0.707 1.656 8.303 -0.8189 0.4993 -1.1940 +51063TIP3 H263253 0.622 1.640 8.427 0.5751 -0.3703 -0.3118 +51064TIP3 OH263254 2.257 8.821 10.606 0.3568 -0.1889 0.0157 +51064TIP3 H163255 2.204 8.787 10.679 -0.1326 -0.7233 -0.5793 +51064TIP3 H263256 2.295 8.743 10.566 1.7998 0.1901 0.5547 +51065TIP3 OH263257 6.083 9.915 9.868 0.5556 -0.4181 -0.4099 +51065TIP3 H163258 6.095 10.009 9.881 -1.1546 -0.1207 -0.6797 +51065TIP3 H263259 6.004 9.909 9.815 -1.3723 -2.0549 2.3715 +51066TIP3 OH263260 0.065 4.289 8.561 -0.6415 -0.3369 0.3019 +51066TIP3 H163261 0.142 4.342 8.545 -0.1685 -0.8010 0.9918 +51066TIP3 H263262 0.094 4.199 8.547 -1.4951 -0.4283 -1.1105 +51067TIP3 OH263263 10.462 4.342 10.689 -0.6503 -0.1621 0.7064 +51067TIP3 H163264 10.459 4.437 10.691 -1.0592 -0.1750 0.7056 +51067TIP3 H263265 10.482 4.317 10.780 2.5830 0.0209 0.1542 +51068TIP3 OH263266 10.673 0.732 14.102 0.9185 0.3025 0.4467 +51068TIP3 H163267 10.617 0.773 14.036 1.2971 1.5464 0.8741 +51068TIP3 H263268 10.685 0.642 14.071 -3.6132 -1.0188 1.7163 +51069TIP3 OH263269 5.248 7.019 12.082 -0.1452 0.3232 0.3649 +51069TIP3 H163270 5.248 6.985 12.171 -0.3940 -0.1228 0.1970 +51069TIP3 H263271 5.163 7.061 12.072 -0.0510 0.5229 0.3925 +51070TIP3 OH263272 8.752 10.803 9.544 -0.0018 0.1006 -0.4725 +51070TIP3 H163273 8.824 10.845 9.496 3.0335 -2.0508 1.7523 +51070TIP3 H263274 8.710 10.874 9.593 1.0650 1.3602 -1.3292 +51071TIP3 OH263275 0.713 9.908 10.296 -0.2621 0.4336 -0.1892 +51071TIP3 H163276 0.798 9.864 10.295 -0.6851 -0.6138 2.3255 +51071TIP3 H263277 0.679 9.898 10.207 1.2005 -1.2307 -0.6168 +51072TIP3 OH263278 11.444 4.120 13.864 -0.0100 -0.2141 -0.0599 +51072TIP3 H163279 11.535 4.111 13.835 -0.1298 -0.3396 -0.3970 +51072TIP3 H263280 11.437 4.062 13.939 -0.5621 -2.4340 -1.7273 +51073TIP3 OH263281 3.125 6.948 12.713 0.1834 0.1731 0.1229 +51073TIP3 H163282 3.201 7.004 12.694 2.6473 -2.7638 0.5769 +51073TIP3 H263283 3.124 6.940 12.808 -0.9748 0.4853 0.1482 +51074TIP3 OH263284 2.777 4.787 8.733 0.3829 -0.1350 0.3810 +51074TIP3 H163285 2.805 4.697 8.716 1.6964 0.1377 0.9164 +51074TIP3 H263286 2.742 4.784 8.822 0.7924 -0.0571 0.5497 +51075TIP3 OH263287 6.760 1.534 13.872 -0.0248 0.9229 -0.2711 +51075TIP3 H163288 6.695 1.604 13.873 -0.5546 0.4921 -1.6165 +51075TIP3 H263289 6.711 1.457 13.840 0.7997 0.2143 0.1349 +51076TIP3 OH263290 6.233 2.570 13.292 -0.2751 -0.3812 0.1411 +51076TIP3 H163291 6.176 2.627 13.240 -0.8106 -1.9071 -1.0058 +51076TIP3 H263292 6.233 2.487 13.245 0.0698 -1.5088 2.0322 +51077TIP3 OH263293 0.370 5.070 15.077 0.4371 0.1298 0.0694 +51077TIP3 H163294 0.321 4.990 15.095 0.5188 -0.0928 -0.7004 +51077TIP3 H263295 0.457 5.040 15.051 1.1061 0.5262 1.6898 +51078TIP3 OH263296 10.189 8.212 8.155 0.2284 -0.0611 0.2149 +51078TIP3 H163297 10.265 8.237 8.207 -0.9669 2.5110 0.8996 +51078TIP3 H263298 10.207 8.247 8.067 0.4609 -0.7564 -0.0181 +51079TIP3 OH263299 11.130 3.809 11.684 -0.1412 0.0607 0.1664 +51079TIP3 H163300 11.037 3.816 11.707 -0.2487 0.3656 -0.3410 +51079TIP3 H263301 11.162 3.899 11.689 0.4246 -0.1851 1.5054 +51080TIP3 OH263302 6.470 7.328 12.471 0.0275 0.7625 0.5224 +51080TIP3 H163303 6.509 7.323 12.558 -1.2278 2.0607 1.2104 +51080TIP3 H263304 6.541 7.358 12.414 1.5632 -2.4275 0.5289 +51081TIP3 OH263305 4.502 2.331 10.862 0.3573 1.3374 -0.1364 +51081TIP3 H163306 4.555 2.305 10.787 0.3776 1.5745 -0.2043 +51081TIP3 H263307 4.412 2.325 10.830 0.2958 0.1942 0.2070 +51082TIP3 OH263308 3.932 5.592 8.809 -0.3677 -0.3021 -0.0802 +51082TIP3 H163309 3.836 5.590 8.811 -0.3936 -0.3117 2.5285 +51082TIP3 H263310 3.954 5.629 8.724 -2.7096 0.5096 -0.3950 +51083TIP3 OH263311 6.350 0.812 14.274 0.1020 0.2421 0.1735 +51083TIP3 H163312 6.298 0.888 14.299 1.4843 1.1368 0.4549 +51083TIP3 H263313 6.411 0.846 14.208 0.0072 -0.8880 -0.5279 +51084TIP3 OH263314 5.156 4.746 14.613 0.0270 -0.1949 -0.0920 +51084TIP3 H163315 5.148 4.794 14.696 -0.6971 0.9295 -0.7713 +51084TIP3 H263316 5.131 4.811 14.547 -1.1567 -1.5764 -1.0493 +51085TIP3 OH263317 8.281 11.289 7.530 0.0863 -0.3615 0.0345 +51085TIP3 H163318 8.214 11.349 7.562 0.4479 -0.9811 2.1551 +51085TIP3 H263319 8.356 11.305 7.588 1.3739 -0.5248 -1.5080 +51086TIP3 OH263320 7.550 5.578 13.943 -0.4329 -0.4346 -0.0823 +51086TIP3 H163321 7.455 5.571 13.954 -0.7338 1.9409 -0.5955 +51086TIP3 H263322 7.585 5.572 14.032 -1.2024 0.0984 0.2655 +51087TIP3 OH263323 1.480 1.006 11.627 -0.6488 -0.0218 -0.4670 +51087TIP3 H163324 1.425 1.027 11.702 1.2157 1.5251 0.5548 +51087TIP3 H263325 1.547 1.075 11.626 0.4839 -1.0590 -2.4370 +51088TIP3 OH263326 5.991 3.212 10.339 0.2980 -0.4022 -0.0721 +51088TIP3 H163327 5.915 3.255 10.376 0.8593 0.6677 -0.1430 +51088TIP3 H263328 6.063 3.235 10.397 0.9021 0.0569 -0.9770 +51089TIP3 OH263329 9.027 2.904 13.169 0.1910 -0.3000 0.4393 +51089TIP3 H163330 9.016 2.939 13.081 0.7024 -1.4941 -0.1222 +51089TIP3 H263331 9.002 2.812 13.162 -1.9700 0.0930 2.0741 +51090TIP3 OH263332 7.300 11.569 15.463 0.4465 -0.2755 -0.3423 +51090TIP3 H163333 7.365 11.523 15.514 1.8272 3.2874 1.4430 +51090TIP3 H263334 7.348 11.640 15.420 -1.5571 -0.1277 -2.5951 +51091TIP3 OH263335 8.444 10.413 13.177 0.0576 -0.4398 -0.2631 +51091TIP3 H163336 8.537 10.410 13.200 0.0605 -1.1957 -0.3688 +51091TIP3 H263337 8.426 10.328 13.138 -1.1121 -0.9701 1.3559 +51092TIP3 OH263338 8.926 6.647 11.343 0.1759 -0.0013 0.1724 +51092TIP3 H163339 8.934 6.739 11.317 -0.0489 0.1743 0.6974 +51092TIP3 H263340 8.831 6.633 11.348 0.2130 -0.1666 0.4054 +51093TIP3 OH263341 8.267 7.876 8.649 -0.3537 0.0140 0.7136 +51093TIP3 H163342 8.300 7.966 8.648 -0.8367 0.1933 -0.3141 +51093TIP3 H263343 8.341 7.824 8.679 0.5983 0.5215 -0.6341 +51094TIP3 OH263344 8.049 5.903 14.183 -0.4970 -0.3892 -0.3501 +51094TIP3 H163345 8.098 5.825 14.158 -1.4734 -1.0922 -0.1184 +51094TIP3 H263346 8.093 5.975 14.138 0.6209 -1.0279 -0.2913 +51095TIP3 OH263347 5.487 4.434 8.237 1.2675 0.2166 0.2091 +51095TIP3 H163348 5.491 4.338 8.233 1.9752 0.2282 0.5414 +51095TIP3 H263349 5.525 4.463 8.154 -0.1421 0.2053 -0.4737 +51096TIP3 OH263350 4.658 3.791 8.252 0.2580 0.3552 -0.0389 +51096TIP3 H163351 4.690 3.766 8.166 -0.5863 -1.9503 0.2464 +51096TIP3 H263352 4.732 3.775 8.311 0.7924 1.8065 -0.2841 +51097TIP3 OH263353 1.994 11.144 11.537 0.1396 -0.3171 -0.1883 +51097TIP3 H163354 2.052 11.149 11.461 1.2967 0.7509 0.7231 +51097TIP3 H263355 1.929 11.078 11.513 1.4555 -1.2277 -1.4228 +51098TIP3 OH263356 4.645 6.733 14.716 -0.0762 0.1927 -1.1482 +51098TIP3 H163357 4.560 6.735 14.759 1.0937 -2.4056 1.6854 +51098TIP3 H263358 4.624 6.730 14.623 -3.0597 0.0626 -0.5807 +51099TIP3 OH263359 7.805 10.517 7.670 0.1932 -0.3838 -0.3790 +51099TIP3 H163360 7.737 10.574 7.707 -0.3804 -0.8807 -0.6536 +51099TIP3 H263361 7.765 10.482 7.590 0.0331 -2.2242 0.4703 +51100TIP3 OH263362 0.144 3.979 8.896 0.0351 -0.4607 0.3025 +51100TIP3 H163363 0.216 4.012 8.950 -0.5475 2.5218 -0.5832 +51100TIP3 H263364 0.184 3.957 8.812 0.2104 -0.8089 0.4735 +51101TIP3 OH263365 10.156 4.865 14.551 -0.5976 -0.0039 0.6089 +51101TIP3 H163366 10.130 4.781 14.591 0.2957 -1.1317 -1.0337 +51101TIP3 H263367 10.234 4.844 14.501 -0.5569 1.7668 -0.1302 +51102TIP3 OH263368 5.536 7.191 8.733 -0.5761 0.4387 -0.7804 +51102TIP3 H163369 5.441 7.206 8.732 -0.5042 0.9000 -0.6448 +51102TIP3 H263370 5.568 7.247 8.803 -0.1705 0.4518 -0.9771 +51103TIP3 OH263371 10.329 6.157 11.114 0.8634 0.1003 0.3129 +51103TIP3 H163372 10.353 6.184 11.026 2.2195 -0.0816 0.6116 +51103TIP3 H263373 10.293 6.235 11.155 -0.3483 0.0394 -0.5729 +51104TIP3 OH263374 3.528 1.529 8.427 0.5066 -0.3776 0.3777 +51104TIP3 H163375 3.474 1.487 8.494 -0.2461 0.5595 0.3862 +51104TIP3 H263376 3.531 1.622 8.452 -0.0693 0.0652 -1.0290 +51105TIP3 OH263377 4.327 9.044 13.995 -0.0014 -0.4359 0.6915 +51105TIP3 H163378 4.291 9.129 14.021 -1.3419 -1.0025 0.7655 +51105TIP3 H263379 4.257 9.003 13.945 1.4991 -0.5513 -1.4064 +51106TIP3 OH263380 9.244 11.308 9.103 -0.3404 0.3761 -0.1600 +51106TIP3 H163381 9.321 11.337 9.153 -0.2410 0.9229 -0.6244 +51106TIP3 H263382 9.204 11.240 9.158 1.6831 -1.5250 -0.8536 +51107TIP3 OH263383 4.685 8.037 9.716 0.4051 -0.2338 0.0763 +51107TIP3 H163384 4.729 7.955 9.739 0.6274 -0.6608 -1.7566 +51107TIP3 H263385 4.749 8.085 9.664 -0.6258 -0.0606 -1.0842 +51108TIP3 OH263386 8.247 10.873 14.428 -0.1695 -0.6491 0.5993 +51108TIP3 H163387 8.151 10.873 14.423 -0.1239 -1.8512 -1.9992 +51108TIP3 H263388 8.270 10.780 14.422 1.1657 -0.5757 3.3035 +51109TIP3 OH263389 0.746 1.726 9.984 -0.4863 -0.5297 0.1115 +51109TIP3 H163390 0.738 1.808 10.034 0.4041 -0.0869 -0.4432 +51109TIP3 H263391 0.686 1.736 9.911 -0.6262 -0.5134 0.2292 +51110TIP3 OH263392 8.628 4.262 11.841 0.2330 0.5254 0.6322 +51110TIP3 H163393 8.537 4.267 11.812 -0.2357 0.7145 2.0641 +51110TIP3 H263394 8.624 4.271 11.936 1.5824 -1.2280 0.9258 +51111TIP3 OH263395 7.983 8.697 8.964 0.2290 0.2762 0.2398 +51111TIP3 H163396 8.013 8.606 8.961 1.3943 0.6783 -0.5170 +51111TIP3 H263397 7.891 8.692 8.936 0.5969 -0.5330 -0.8918 +51112TIP3 OH263398 5.403 1.202 12.850 0.2883 -0.1904 -0.2633 +51112TIP3 H163399 5.352 1.121 12.842 1.3704 -0.9649 0.4619 +51112TIP3 H263400 5.484 1.176 12.893 1.4919 0.9252 -1.7070 +51113TIP3 OH263401 3.286 6.189 9.240 0.5570 0.2578 -0.1740 +51113TIP3 H163402 3.280 6.285 9.237 -0.1970 0.2015 -1.2437 +51113TIP3 H263403 3.245 6.165 9.323 -1.8788 0.7266 -1.1545 +51114TIP3 OH263404 8.025 6.161 12.451 -0.4221 0.3995 0.0287 +51114TIP3 H163405 8.087 6.234 12.455 3.3724 -2.5548 1.5696 +51114TIP3 H263406 8.001 6.144 12.542 1.8883 -2.4774 0.2392 +51115TIP3 OH263407 0.822 3.852 11.184 -0.5766 0.2531 0.1845 +51115TIP3 H163408 0.778 3.916 11.239 -0.1074 -0.5329 1.5266 +51115TIP3 H263409 0.816 3.770 11.233 0.3100 -0.3664 -0.7009 +51116TIP3 OH263410 3.586 2.245 8.394 -0.0184 -0.0762 0.0603 +51116TIP3 H163411 3.508 2.224 8.343 -0.8664 -0.2303 1.3492 +51116TIP3 H263412 3.591 2.340 8.392 0.2365 -0.1030 -0.6968 +51117TIP3 OH263413 1.367 2.253 11.530 -0.4077 0.0587 0.7564 +51117TIP3 H163414 1.298 2.187 11.540 1.5104 -2.1043 0.6806 +51117TIP3 H263415 1.324 2.325 11.484 -2.6390 -1.1019 0.8409 +51118TIP3 OH263416 0.922 7.049 13.390 -0.3084 0.0225 -0.2980 +51118TIP3 H163417 0.870 7.017 13.464 -1.5205 0.3959 -0.9557 +51118TIP3 H263418 0.935 6.972 13.334 -0.6032 0.0316 -0.3801 +51119TIP3 OH263419 5.512 5.485 13.083 -0.1103 -0.0313 0.3751 +51119TIP3 H163420 5.529 5.402 13.038 -0.2051 0.1501 -0.0037 +51119TIP3 H263421 5.459 5.461 13.158 0.5627 -0.4165 0.7367 +51120TIP3 OH263422 7.182 10.323 8.283 0.0903 0.0196 -0.1372 +51120TIP3 H163423 7.257 10.376 8.309 0.1100 0.6539 -1.4140 +51120TIP3 H263424 7.114 10.387 8.260 -0.5564 -0.5410 0.1628 +51121TIP3 OH263425 0.991 10.546 13.921 -0.2645 0.8201 0.4357 +51121TIP3 H163426 1.001 10.482 13.850 0.8039 -1.7512 2.6951 +51121TIP3 H263427 0.898 10.543 13.944 -0.1378 -0.4400 0.8737 +51122TIP3 OH263428 6.319 11.096 13.117 -0.3981 -0.4259 -0.2578 +51122TIP3 H163429 6.246 11.045 13.152 -0.5281 -0.3031 -0.3504 +51122TIP3 H263430 6.279 11.156 13.054 -0.4172 0.5840 0.6730 +51123TIP3 OH263431 8.096 5.032 14.902 0.2045 0.3827 -0.0524 +51123TIP3 H163432 8.138 5.113 14.874 0.1701 0.3531 -0.1874 +51123TIP3 H263433 8.114 5.027 14.996 0.0371 0.6453 -0.0077 +51124TIP3 OH263434 11.172 3.936 8.845 0.4521 -0.0916 0.4241 +51124TIP3 H163435 11.146 4.024 8.871 2.0156 1.4737 -2.6833 +51124TIP3 H263436 11.266 3.931 8.864 0.7458 -0.3864 -0.9545 +51125TIP3 OH263437 7.361 7.588 13.371 0.4942 -0.0405 -0.3356 +51125TIP3 H163438 7.328 7.654 13.309 0.7017 -0.2738 -0.6947 +51125TIP3 H263439 7.321 7.612 13.454 0.1152 0.2017 -0.5853 +51126TIP3 OH263440 10.134 3.860 11.779 -0.3735 -0.2240 -0.1511 +51126TIP3 H163441 10.088 3.901 11.852 1.9593 0.4901 1.0032 +51126TIP3 H263442 10.083 3.884 11.702 -1.4906 1.1645 0.9672 +51127TIP3 OH263443 3.498 6.993 12.943 0.1760 -0.3696 -0.2451 +51127TIP3 H163444 3.468 7.003 12.852 2.1852 0.4708 -0.8731 +51127TIP3 H263445 3.549 7.071 12.960 -0.4970 -0.3263 1.8028 +51128TIP3 OH263446 1.034 3.143 8.008 -0.0014 -0.6324 -0.5969 +51128TIP3 H163447 1.016 3.076 8.074 -2.3871 -0.0656 -0.5857 +51128TIP3 H263448 1.036 3.095 7.925 -0.0363 -0.9457 -0.4189 +51129TIP3 OH263449 4.728 0.531 11.393 0.6322 -0.8230 0.0263 +51129TIP3 H163450 4.786 0.580 11.335 -0.2995 0.8575 0.4574 +51129TIP3 H263451 4.698 0.458 11.339 -0.2108 0.6900 -1.6632 +51130TIP3 OH263452 5.430 5.289 15.047 0.6277 -0.1992 0.4776 +51130TIP3 H163453 5.484 5.265 15.122 0.4625 -0.1937 0.5994 +51130TIP3 H263454 5.400 5.205 15.012 -1.4534 -0.1657 2.0048 +51131TIP3 OH263455 5.617 8.181 8.791 -0.0019 -0.4711 0.3954 +51131TIP3 H163456 5.665 8.098 8.788 -0.9044 -1.0035 0.4456 +51131TIP3 H263457 5.624 8.215 8.702 -0.8812 -1.3437 -0.0359 +51132TIP3 OH263458 9.439 9.950 12.807 0.4965 0.3488 -0.1455 +51132TIP3 H163459 9.480 9.881 12.755 -1.9216 -2.9395 1.9584 +51132TIP3 H263460 9.400 10.008 12.741 2.1797 -0.4878 -2.0034 +51133TIP3 OH263461 8.360 4.549 9.542 0.3674 -0.1725 -0.1009 +51133TIP3 H163462 8.301 4.562 9.616 0.8188 -0.3454 0.2941 +51133TIP3 H263463 8.302 4.536 9.467 -0.0955 0.4436 0.1405 +51134TIP3 OH263464 4.013 3.180 15.279 0.3213 -0.1050 0.1138 +51134TIP3 H163465 3.958 3.109 15.313 -0.0053 0.2163 0.2567 +51134TIP3 H263466 4.070 3.137 15.215 -0.4203 -0.3563 -0.3935 +51135TIP3 OH263467 10.893 5.094 8.061 0.1402 -0.0991 -0.6218 +51135TIP3 H163468 10.912 5.071 7.970 0.9070 0.0213 -0.5009 +51135TIP3 H263469 10.848 5.018 8.097 0.8704 -0.6201 -0.7817 +51136TIP3 OH263470 4.564 3.087 13.290 0.0960 0.2265 0.2090 +51136TIP3 H163471 4.546 3.118 13.201 -0.0044 0.0657 0.1734 +51136TIP3 H263472 4.485 3.039 13.315 0.2914 -0.0908 0.2239 +51137TIP3 OH263473 11.037 4.676 8.456 -0.4120 -0.5614 -0.1146 +51137TIP3 H163474 10.942 4.691 8.457 -0.0221 2.4926 0.3061 +51137TIP3 H263475 11.066 4.703 8.542 0.9626 -0.6191 -0.5411 +51138TIP3 OH263476 6.898 4.445 9.982 0.4659 0.2081 0.1137 +51138TIP3 H163477 6.984 4.435 9.942 1.0410 0.3399 1.2818 +51138TIP3 H263478 6.912 4.504 10.055 -0.9532 1.6371 -0.6888 +51139TIP3 OH263479 3.288 0.852 11.474 -0.3824 -0.5669 0.0501 +51139TIP3 H163480 3.371 0.821 11.436 0.4157 0.9992 0.4139 +51139TIP3 H263481 3.239 0.772 11.493 0.8594 -1.5213 -0.5966 +51140TIP3 OH263482 1.485 1.168 15.357 0.3068 -0.6144 -0.6246 +51140TIP3 H163483 1.573 1.131 15.350 0.5183 0.2108 -3.4503 +51140TIP3 H263484 1.499 1.257 15.390 0.6256 -0.3262 -1.4964 +51141TIP3 OH263485 8.068 5.817 10.892 -0.6671 0.0442 0.2786 +51141TIP3 H163486 8.151 5.864 10.903 -0.3064 -0.0982 -1.6181 +51141TIP3 H263487 8.092 5.725 10.896 -0.7362 0.0027 -0.2861 +51142TIP3 OH263488 11.355 11.258 14.111 -0.2775 -0.2300 -0.8150 +51142TIP3 H163489 11.298 11.200 14.061 1.5093 -1.4063 -1.6041 +51142TIP3 H263490 11.440 11.215 14.109 0.1434 0.2531 2.3342 +51143TIP3 OH263491 6.703 3.276 10.453 -0.4075 -0.1214 0.9133 +51143TIP3 H163492 6.730 3.213 10.387 -0.1418 0.2717 0.6441 +51143TIP3 H263493 6.781 3.287 10.508 -0.2348 0.4770 0.5582 +51144TIP3 OH263494 8.616 7.145 8.660 0.1209 0.7343 -0.2394 +51144TIP3 H163495 8.616 7.049 8.663 0.2476 0.7014 -1.1819 +51144TIP3 H263496 8.526 7.169 8.681 -0.0836 0.3811 -0.6970 +51145TIP3 OH263497 4.188 8.320 12.614 -0.1357 0.1131 -0.1928 +51145TIP3 H163498 4.269 8.312 12.664 -0.3444 1.1781 0.3439 +51145TIP3 H263499 4.119 8.325 12.680 -0.6872 -1.0829 -0.6472 +51146TIP3 OH263500 4.178 10.533 9.429 -0.4573 -0.5727 -0.9341 +51146TIP3 H163501 4.083 10.547 9.419 -0.4294 -0.0321 -0.5153 +51146TIP3 H263502 4.216 10.621 9.422 -0.1130 -0.6138 0.1769 +51147TIP3 OH263503 3.967 2.892 14.374 -0.0059 -0.1067 0.1944 +51147TIP3 H163504 3.908 2.852 14.310 -1.1738 1.9530 -0.0984 +51147TIP3 H263505 3.943 2.851 14.457 -2.3849 1.1094 0.1993 +51148TIP3 OH263506 7.666 6.368 13.870 0.3502 -0.0504 -0.1349 +51148TIP3 H163507 7.665 6.276 13.898 -2.2272 0.3367 1.3245 +51148TIP3 H263508 7.758 6.386 13.851 0.9834 -2.8191 -0.1214 +51149TIP3 OH263509 7.094 8.164 14.406 -0.6208 -0.4298 0.2629 +51149TIP3 H163510 7.184 8.143 14.383 -0.1132 1.3178 0.4764 +51149TIP3 H263511 7.043 8.141 14.328 0.0535 -1.1037 0.0174 +51150TIP3 OH263512 0.820 9.401 13.897 -0.0632 0.1492 0.2428 +51150TIP3 H163513 0.882 9.473 13.893 1.6553 -1.2922 -0.1282 +51150TIP3 H263514 0.859 9.339 13.959 -0.1563 -1.6234 -1.3669 +51151TIP3 OH263515 3.171 5.611 10.544 0.1220 -0.2986 -0.0253 +51151TIP3 H163516 3.235 5.631 10.476 -1.5661 1.2169 -1.2699 +51151TIP3 H263517 3.215 5.634 10.626 0.4453 3.1195 -0.9868 +51152TIP3 OH263518 4.904 8.748 10.928 -0.5884 0.5221 0.5562 +51152TIP3 H163519 4.858 8.683 10.981 -0.5288 1.0083 1.2204 +51152TIP3 H263520 4.874 8.731 10.839 -2.0132 0.7711 0.9568 +51153TIP3 OH263521 3.092 1.772 9.481 0.0903 -0.3099 -0.0260 +51153TIP3 H163522 3.129 1.780 9.569 0.1604 1.6772 -0.1946 +51153TIP3 H263523 3.033 1.847 9.472 -0.2629 -0.7215 -1.5267 +51154TIP3 OH263524 0.924 8.742 8.387 0.1734 -0.1537 -0.0169 +51154TIP3 H163525 0.959 8.831 8.381 -0.2225 -0.0003 -0.0541 +51154TIP3 H263526 0.943 8.715 8.477 0.3222 -0.0440 -0.0150 +51155TIP3 OH263527 3.314 4.337 9.719 0.5513 -0.0032 -0.1414 +51155TIP3 H163528 3.267 4.325 9.801 1.0256 -0.0509 0.1264 +51155TIP3 H263529 3.246 4.328 9.651 0.2076 -0.2458 0.2285 +51156TIP3 OH263530 1.076 3.173 12.397 0.4218 0.1528 0.6803 +51156TIP3 H163531 1.057 3.148 12.488 0.1777 0.8101 0.8129 +51156TIP3 H263532 1.004 3.231 12.372 -0.9322 -2.0003 -0.8001 +51157TIP3 OH263533 9.275 6.768 9.729 -0.1599 0.4238 -0.3349 +51157TIP3 H163534 9.369 6.758 9.743 -0.3171 -2.1879 -0.6460 +51157TIP3 H263535 9.241 6.799 9.813 0.8817 0.9013 -0.0672 +51158TIP3 OH263536 2.455 9.257 7.876 -0.5186 0.2588 -0.1376 +51158TIP3 H163537 2.394 9.276 7.804 0.0000 -0.2374 -0.7173 +51158TIP3 H263538 2.507 9.183 7.845 1.7390 1.9045 -0.4900 +51159TIP3 OH263539 0.312 4.432 8.557 -0.1969 -0.2900 0.2829 +51159TIP3 H163540 0.328 4.526 8.559 0.0528 -0.3393 2.2308 +51159TIP3 H263541 0.399 4.393 8.545 -0.3359 -0.2940 -0.8415 +51160TIP3 OH263542 8.960 9.901 8.192 -0.3232 0.3742 -0.2677 +51160TIP3 H163543 8.918 9.978 8.231 -1.6335 -0.7094 0.5155 +51160TIP3 H263544 8.993 9.851 8.266 1.6284 0.7338 -0.8239 +51161TIP3 OH263545 4.944 8.656 11.663 0.5979 0.0409 -0.5051 +51161TIP3 H163546 5.038 8.664 11.682 0.8493 -0.7768 -1.3423 +51161TIP3 H263547 4.932 8.565 11.637 -0.8999 -0.5731 2.0005 +51162TIP3 OH263548 4.623 1.229 12.077 -0.3126 -0.2769 0.0495 +51162TIP3 H163549 4.642 1.323 12.078 -0.1626 -0.3032 1.4851 +51162TIP3 H263550 4.636 1.203 11.986 1.9545 0.6438 0.0481 +51163TIP3 OH263551 1.400 6.975 8.652 0.1891 -0.1768 -0.4136 +51163TIP3 H163552 1.443 6.932 8.725 -0.6701 -0.6183 -0.1509 +51163TIP3 H263553 1.390 7.066 8.679 1.8700 0.1899 -0.9057 +51164TIP3 OH263554 9.388 8.917 10.025 -0.5105 -0.6231 0.2783 +51164TIP3 H163555 9.368 8.985 10.089 0.9546 0.6152 -0.4971 +51164TIP3 H263556 9.379 8.961 9.940 1.4362 -1.0508 -0.2130 +51165TIP3 OH263557 4.352 8.209 13.678 0.0682 -0.3234 0.0889 +51165TIP3 H163558 4.433 8.164 13.652 0.6154 -0.1992 1.4884 +51165TIP3 H263559 4.294 8.200 13.602 1.5766 0.0642 -1.1623 +51166TIP3 OH263560 10.265 0.412 12.952 0.7687 -0.3015 -0.2549 +51166TIP3 H163561 10.195 0.362 12.910 0.2315 -0.3270 0.6408 +51166TIP3 H263562 10.257 0.390 13.045 1.6957 0.0328 -0.0905 +51167TIP3 OH263563 10.377 0.740 9.338 0.0879 0.7941 -0.1301 +51167TIP3 H163564 10.339 0.810 9.390 -1.0320 -0.4643 0.7996 +51167TIP3 H263565 10.304 0.684 9.314 1.1850 -1.3147 1.1168 +51168TIP3 OH263566 5.034 3.294 11.771 -0.2202 -0.2012 0.1687 +51168TIP3 H163567 5.007 3.346 11.696 -1.9866 0.3995 1.1752 +51168TIP3 H263568 4.968 3.226 11.780 -0.3220 0.0258 1.4512 +51169TIP3 OH263569 9.720 10.256 14.927 -0.3201 0.5908 0.1771 +51169TIP3 H163570 9.811 10.267 14.954 -0.4209 -0.7316 1.1875 +51169TIP3 H263571 9.674 10.331 14.964 0.3830 1.4339 -0.5957 +51170TIP3 OH263572 8.246 0.519 7.654 -0.7745 0.1660 0.5165 +51170TIP3 H163573 8.160 0.544 7.621 -0.9021 -1.7841 -0.8172 +51170TIP3 H263574 8.297 0.501 7.575 1.2843 2.3990 1.2151 +51171TIP3 OH263575 2.225 5.610 13.226 -0.0136 0.2039 0.3210 +51171TIP3 H163576 2.315 5.588 13.247 -0.3650 -0.6913 0.9983 +51171TIP3 H263577 2.216 5.703 13.247 0.5097 0.0795 1.1135 +51172TIP3 OH263578 1.985 10.120 10.800 -0.0611 -0.1245 -0.0368 +51172TIP3 H163579 2.050 10.190 10.792 0.9267 -1.0683 -0.5444 +51172TIP3 H263580 1.984 10.079 10.714 -0.9427 -0.4748 0.1336 +51173TIP3 OH263581 7.319 8.489 12.423 0.4532 -0.2565 0.3850 +51173TIP3 H163582 7.237 8.478 12.471 0.4168 0.6317 0.5385 +51173TIP3 H263583 7.317 8.420 12.356 -0.2917 -0.4106 0.5603 +51174TIP3 OH263584 10.059 3.002 11.494 -0.4103 0.1026 -0.0158 +51174TIP3 H163585 10.068 2.912 11.526 -2.3589 0.3533 1.4335 +51174TIP3 H263586 9.965 3.014 11.483 -0.4647 2.6462 2.0813 +51175TIP3 OH263587 0.856 8.323 7.403 -0.6715 -0.1394 -0.0662 +51175TIP3 H163588 0.898 8.409 7.404 0.0783 -0.5003 0.3345 +51175TIP3 H263589 0.801 8.322 7.482 -0.7379 -0.0040 -0.1103 +51176TIP3 OH263590 5.764 7.351 11.129 0.0991 -0.8447 0.7389 +51176TIP3 H163591 5.739 7.289 11.198 -2.9503 -0.1150 0.4484 +51176TIP3 H263592 5.728 7.313 11.049 0.5218 0.0212 0.1209 +51177TIP3 OH263593 0.078 4.195 11.687 -0.0662 0.3183 -0.5880 +51177TIP3 H163594 0.138 4.170 11.616 -0.6549 1.0601 -1.3787 +51177TIP3 H263595 0.121 4.167 11.767 2.0184 2.0664 -1.0152 +51178TIP3 OH263596 8.491 7.629 14.689 0.2075 -0.4285 0.8123 +51178TIP3 H163597 8.433 7.696 14.727 0.9063 0.1160 0.9349 +51178TIP3 H263598 8.452 7.546 14.715 -0.8410 -0.0769 0.4100 +51179TIP3 OH263599 0.788 9.113 14.010 -0.0177 0.3304 -0.1546 +51179TIP3 H163600 0.873 9.083 13.980 -0.1641 0.6287 -0.8819 +51179TIP3 H263601 0.725 9.058 13.962 -0.2361 -0.6847 1.2265 +51180TIP3 OH263602 8.118 0.481 12.147 -0.5526 0.0664 -0.3565 +51180TIP3 H163603 8.041 0.495 12.092 -0.4538 0.0267 -0.5038 +51180TIP3 H263604 8.165 0.564 12.145 -1.2011 0.4843 0.6869 +51181TIP3 OH263605 8.859 2.574 12.516 -0.3864 -0.8118 0.3246 +51181TIP3 H163606 8.774 2.529 12.506 -0.3834 -1.1810 1.7046 +51181TIP3 H263607 8.838 2.667 12.509 -0.6788 -0.9364 -0.6988 +51182TIP3 OH263608 3.712 11.310 11.672 -0.5443 0.3468 0.0503 +51182TIP3 H163609 3.785 11.372 11.677 -0.7108 0.6216 -0.8553 +51182TIP3 H263610 3.688 11.308 11.580 -0.5658 -1.0468 0.0636 +51183TIP3 OH263611 9.934 1.308 13.097 -0.0350 0.3950 0.2566 +51183TIP3 H163612 10.000 1.245 13.068 -0.1093 -0.0951 1.1070 +51183TIP3 H263613 9.851 1.273 13.064 0.0663 0.7655 -0.4136 +51184TIP3 OH263614 4.829 1.263 8.385 -0.4362 0.3513 -0.0563 +51184TIP3 H163615 4.803 1.174 8.409 0.9258 -0.1190 -0.2364 +51184TIP3 H263616 4.774 1.320 8.439 -0.6769 -0.6050 0.7350 +51185TIP3 OH263617 9.453 6.108 14.911 0.1469 0.2676 0.3629 +51185TIP3 H163618 9.522 6.082 14.972 0.2703 0.7484 0.4255 +51185TIP3 H263619 9.377 6.126 14.966 0.9250 3.1091 0.6563 +51186TIP3 OH263620 8.896 5.644 14.948 -0.0206 0.1325 -0.1675 +51186TIP3 H163621 8.962 5.628 15.016 0.6429 -0.8816 -1.0194 +51186TIP3 H263622 8.878 5.738 14.953 1.2365 0.3609 0.3183 +51187TIP3 OH263623 7.735 8.714 7.575 -0.4541 0.1327 -0.2556 +51187TIP3 H163624 7.783 8.779 7.627 -1.7952 2.3884 -1.6344 +51187TIP3 H263625 7.768 8.726 7.486 -1.2847 -0.5723 -0.6680 +51188TIP3 OH263626 2.767 11.386 11.144 0.2086 -0.2157 -0.1439 +51188TIP3 H163627 2.845 11.332 11.145 -0.4516 -1.2367 -1.3985 +51188TIP3 H263628 2.736 11.385 11.235 1.9743 0.7476 0.5067 +51189TIP3 OH263629 5.438 6.263 12.970 -0.8998 1.0968 0.2710 +51189TIP3 H163630 5.420 6.356 12.982 -1.6553 0.6684 3.7514 +51189TIP3 H263631 5.437 6.227 13.059 0.1017 -2.1261 -0.8663 +51190TIP3 OH263632 2.249 4.065 11.916 -0.2084 -0.1325 -0.3343 +51190TIP3 H163633 2.237 3.996 11.851 -0.9623 -0.4570 0.1391 +51190TIP3 H263634 2.199 4.139 11.883 -2.1176 -0.8875 0.7404 +51191TIP3 OH263635 4.440 4.415 8.487 0.1214 -0.4053 0.1172 +51191TIP3 H163636 4.438 4.492 8.430 0.0885 -0.0197 0.6271 +51191TIP3 H263637 4.351 4.380 8.483 -0.0115 -0.1005 0.2912 +51192TIP3 OH263638 2.114 7.900 13.125 0.5731 0.0226 -0.0156 +51192TIP3 H163639 2.056 7.826 13.143 -0.4940 0.6943 -0.5784 +51192TIP3 H263640 2.201 7.868 13.148 0.0836 -1.2652 0.1464 +51193TIP3 OH263641 0.464 4.465 8.847 0.4512 -0.2634 -0.3088 +51193TIP3 H163642 0.465 4.383 8.799 1.2806 0.4911 -1.6369 +51193TIP3 H263643 0.489 4.531 8.783 2.2091 0.7223 1.2984 +51194TIP3 OH263644 10.606 1.274 13.477 0.0196 -0.1525 -0.3574 +51194TIP3 H163645 10.524 1.319 13.498 -0.9165 -1.2116 -1.6139 +51194TIP3 H263646 10.658 1.340 13.431 -0.5391 0.2082 -0.4861 +51195TIP3 OH263647 10.905 8.984 12.025 0.5340 0.5737 -0.2085 +51195TIP3 H163648 10.931 9.072 12.053 -1.1800 1.0904 -0.1808 +51195TIP3 H263649 10.859 8.947 12.100 3.0176 -1.2090 0.5644 +51196TIP3 OH263650 4.674 10.989 11.807 -0.3067 -0.1621 0.1287 +51196TIP3 H163651 4.693 10.970 11.715 0.6952 -0.9540 0.4664 +51196TIP3 H263652 4.613 10.920 11.834 1.9799 -2.0593 0.8889 +51197TIP3 OH263653 6.366 10.689 10.616 0.6143 0.0437 -0.4788 +51197TIP3 H163654 6.335 10.764 10.566 0.4717 -1.0433 -2.1131 +51197TIP3 H263655 6.425 10.643 10.555 0.0358 -1.6092 0.1516 +51198TIP3 OH263656 8.881 6.453 11.121 0.5401 -0.0299 -0.5599 +51198TIP3 H163657 8.829 6.388 11.169 1.5014 -0.8581 -0.6226 +51198TIP3 H263658 8.915 6.511 11.189 -0.0684 0.2440 -0.4771 +51199TIP3 OH263659 9.608 5.758 9.336 -0.4223 0.2236 0.0810 +51199TIP3 H163660 9.588 5.842 9.375 2.1813 0.9023 0.1524 +51199TIP3 H263661 9.611 5.775 9.242 -0.4248 0.0928 0.0568 +51200TIP3 OH263662 3.954 9.515 9.985 0.1430 0.2317 0.6191 +51200TIP3 H163663 3.938 9.607 10.005 1.5557 0.7203 -0.3934 +51200TIP3 H263664 3.871 9.472 10.005 -1.6891 2.2302 -1.9836 +51201TIP3 OH263665 8.255 5.363 13.997 -0.8687 0.7209 0.2312 +51201TIP3 H163666 8.329 5.418 14.023 -3.3751 4.0080 1.0623 +51201TIP3 H263667 8.223 5.326 14.079 -0.6208 -0.1211 -0.0392 +51202TIP3 OH263668 7.444 3.262 10.608 0.0979 -0.2516 0.2602 +51202TIP3 H163669 7.440 3.318 10.686 1.5934 -0.5615 0.5964 +51202TIP3 H263670 7.518 3.296 10.558 -1.5968 0.7420 -1.7154 +51203TIP3 OH263671 7.256 7.270 11.631 0.2550 -0.0685 -0.0002 +51203TIP3 H163672 7.223 7.335 11.693 0.4046 0.6633 -0.6718 +51203TIP3 H263673 7.317 7.217 11.682 -1.2242 -0.8359 1.0149 +51204TIP3 OH263674 9.834 5.059 13.546 0.6599 0.0681 -0.2750 +51204TIP3 H163675 9.853 5.006 13.469 1.7172 -0.4718 0.3265 +51204TIP3 H263676 9.810 4.996 13.613 -0.2882 0.5362 -0.1558 +51205TIP3 OH263677 8.352 6.211 14.278 -0.3867 -0.8585 -0.3735 +51205TIP3 H163678 8.401 6.270 14.335 -0.1169 -1.8287 0.4428 +51205TIP3 H263679 8.403 6.130 14.279 -2.3226 -2.1381 1.0518 +51206TIP3 OH263680 2.493 7.026 9.621 -0.2516 -0.1038 -0.3824 +51206TIP3 H163681 2.484 7.051 9.529 1.2438 -0.7437 -0.7210 +51206TIP3 H263682 2.514 6.933 9.619 0.5809 0.0465 0.5796 +51207TIP3 OH263683 9.463 11.412 13.811 -0.1453 0.2160 -0.4582 +51207TIP3 H163684 9.454 11.343 13.745 1.0973 0.6371 -1.1097 +51207TIP3 H263685 9.557 11.429 13.815 -0.3039 0.9258 0.6856 +51208TIP3 OH263686 3.808 8.478 8.054 -0.1450 -0.6596 -0.1867 +51208TIP3 H163687 3.859 8.555 8.031 0.2139 0.0827 2.7334 +51208TIP3 H263688 3.857 8.437 8.126 -1.1320 -2.7541 -0.6168 +51209TIP3 OH263689 10.090 6.904 13.392 0.1752 0.1618 -0.7029 +51209TIP3 H163690 10.023 6.970 13.372 -0.4309 0.7303 2.6334 +51209TIP3 H263691 10.042 6.822 13.399 0.0570 0.3023 0.2042 +51210TIP3 OH263692 8.068 2.776 11.212 -0.5076 0.0175 0.1077 +51210TIP3 H163693 8.005 2.838 11.175 -1.4517 -0.7880 0.3188 +51210TIP3 H263694 8.128 2.831 11.264 -0.6640 0.8627 -0.5723 +51211TIP3 OH263695 2.658 5.516 10.669 0.2241 0.1145 0.5367 +51211TIP3 H163696 2.647 5.475 10.755 0.4337 0.1755 0.5921 +51211TIP3 H263697 2.716 5.456 10.621 1.1926 0.7467 0.8932 +51212TIP3 OH263698 8.865 8.462 13.963 0.1866 0.1715 -0.3366 +51212TIP3 H163699 8.848 8.552 13.937 -0.5171 -0.0519 -0.6929 +51212TIP3 H263700 8.878 8.415 13.881 2.1394 0.2350 -0.0904 +51213TIP3 OH263701 5.376 2.581 12.066 0.0859 0.5063 0.3029 +51213TIP3 H163702 5.370 2.676 12.054 0.1552 0.7109 1.8023 +51213TIP3 H263703 5.423 2.570 12.148 -0.6768 -0.8264 0.5772 +51214TIP3 OH263704 3.907 5.010 8.595 -0.3281 0.0403 0.0853 +51214TIP3 H163705 3.891 4.966 8.678 -2.2316 1.4098 0.5220 +51214TIP3 H263706 3.979 5.070 8.613 -0.1914 -0.2544 0.5331 +51215TIP3 OH263707 9.985 0.126 8.630 -0.2351 -0.5074 -0.5095 +51215TIP3 H163708 10.017 0.216 8.643 -1.9114 -0.0443 0.8400 +51215TIP3 H263709 9.927 0.111 8.705 0.3608 -2.9150 -0.4614 +51216TIP3 OH263710 4.808 5.603 13.379 -0.4064 0.4109 0.0579 +51216TIP3 H163711 4.746 5.535 13.403 0.6463 -0.9617 -0.9750 +51216TIP3 H263712 4.794 5.617 13.286 0.4443 0.4865 -0.0663 +51217TIP3 OH263713 11.297 5.913 11.883 0.3851 -0.0207 0.9796 +51217TIP3 H163714 11.318 5.962 11.963 -2.8261 0.5421 1.6264 +51217TIP3 H263715 11.255 5.833 11.914 3.2227 -2.1156 -0.1489 +51218TIP3 OH263716 2.024 7.208 9.851 0.5262 0.3441 0.1596 +51218TIP3 H163717 2.028 7.289 9.799 -0.8283 -0.0881 -0.6774 +51218TIP3 H263718 2.052 7.235 9.939 3.1252 1.0532 -0.7670 +51219TIP3 OH263719 3.260 11.388 11.315 0.2683 0.2306 -0.3079 +51219TIP3 H163720 3.231 11.472 11.281 0.3450 -0.3803 -2.0049 +51219TIP3 H263721 3.252 11.328 11.240 0.9352 -1.0932 0.6389 +51220TIP3 OH263722 1.326 1.014 8.097 0.1087 -0.3457 0.8438 +51220TIP3 H163723 1.285 1.069 8.164 2.2188 0.7016 1.3594 +51220TIP3 H263724 1.413 0.996 8.131 0.1681 -2.4206 -0.2478 +51221TIP3 OH263725 1.080 3.080 12.654 0.4856 -0.3627 -0.2576 +51221TIP3 H163726 1.039 3.018 12.714 -1.0769 0.2177 -0.6822 +51221TIP3 H263727 1.156 3.114 12.702 0.2623 -1.1847 0.7039 +51222TIP3 OH263728 7.945 10.977 8.989 0.2746 0.0407 -1.1957 +51222TIP3 H163729 8.029 10.966 9.032 0.2573 0.7677 -0.9541 +51222TIP3 H263730 7.947 11.067 8.955 -0.3191 -0.0040 -1.3612 +51223TIP3 OH263731 4.872 9.425 14.362 -0.4229 0.3201 -0.1043 +51223TIP3 H163732 4.880 9.497 14.424 -0.3363 2.4832 -2.4457 +51223TIP3 H263733 4.958 9.382 14.364 -1.4359 -2.0205 3.7031 +51224TIP3 OH263734 7.058 11.454 15.472 0.0251 0.3385 -0.1775 +51224TIP3 H163735 7.069 11.361 15.493 -0.8751 0.3264 0.3020 +51224TIP3 H263736 7.147 11.486 15.459 0.3879 -0.4504 0.2607 +51225TIP3 OH263737 9.449 2.583 7.838 -0.5502 -0.4052 -0.0530 +51225TIP3 H163738 9.387 2.613 7.771 -0.6702 0.4294 0.4196 +51225TIP3 H263739 9.524 2.550 7.788 -0.9735 -0.5262 -0.6123 +51226TIP3 OH263740 9.826 5.833 10.911 0.0458 -0.1974 0.1347 +51226TIP3 H163741 9.899 5.873 10.863 1.1472 -1.8137 0.3977 +51226TIP3 H263742 9.749 5.858 10.861 1.0012 -0.4110 -1.5145 +51227TIP3 OH263743 7.694 3.233 13.314 0.1229 -0.1967 -0.2282 +51227TIP3 H163744 7.703 3.223 13.409 -0.7306 -0.6093 -0.1818 +51227TIP3 H263745 7.783 3.254 13.284 1.1011 -3.0574 0.3141 +51228TIP3 OH263746 10.555 8.372 9.570 0.1252 0.4491 0.4082 +51228TIP3 H163747 10.649 8.369 9.588 0.2434 0.2890 -0.2112 +51228TIP3 H263748 10.540 8.459 9.533 -0.2320 1.0272 1.8409 +51229TIP3 OH263749 4.448 1.087 8.393 0.2381 0.4764 0.0948 +51229TIP3 H163750 4.432 1.168 8.345 -1.4399 0.3150 0.3364 +51229TIP3 H263751 4.382 1.026 8.360 0.0420 -0.1049 1.5072 +51230TIP3 OH263752 3.893 1.422 10.970 -0.0734 -0.1011 -0.4976 +51230TIP3 H163753 3.904 1.450 11.061 -0.1916 0.3095 -0.6043 +51230TIP3 H263754 3.907 1.503 10.919 2.1274 -0.7093 -0.9838 +51231TIP3 OH263755 6.942 9.537 8.037 0.1039 0.5703 -0.4996 +51231TIP3 H163756 6.960 9.496 7.952 0.3718 0.3558 -0.3407 +51231TIP3 H263757 6.998 9.490 8.099 0.6760 1.4000 -0.3677 +51232TIP3 OH263758 11.487 11.414 12.773 0.2430 -0.3929 -0.1132 +51232TIP3 H163759 11.505 11.446 12.685 1.3892 -0.8254 -0.0495 +51232TIP3 H263760 11.555 11.454 12.827 1.0764 -2.0923 0.1500 +51233TIP3 OH263761 10.897 3.099 9.333 0.3193 -0.1746 -0.4118 +51233TIP3 H163762 10.861 3.026 9.282 0.7586 -0.9171 0.3138 +51233TIP3 H263763 10.842 3.103 9.411 -0.2125 0.8182 -0.8161 +51234TIP3 OH263764 3.875 7.322 9.209 0.8406 0.2038 0.0367 +51234TIP3 H163765 3.805 7.379 9.176 1.3434 -0.5528 -2.4929 +51234TIP3 H263766 3.851 7.234 9.180 1.0989 -0.6530 2.1878 +51235TIP3 OH263767 8.216 9.060 11.250 0.0400 0.1380 -0.2199 +51235TIP3 H163768 8.239 9.141 11.296 -0.4327 -0.0946 0.4395 +51235TIP3 H263769 8.121 9.052 11.261 0.1586 -0.8171 0.2572 +51236TIP3 OH263770 1.051 7.347 11.534 -0.2559 0.2863 -0.7570 +51236TIP3 H163771 1.086 7.361 11.622 -2.8037 0.3235 0.3260 +51236TIP3 H263772 1.103 7.275 11.498 1.4383 0.8804 0.3888 +51237TIP3 OH263773 9.575 9.388 13.526 0.0287 -0.1809 -0.6005 +51237TIP3 H163774 9.571 9.470 13.478 -0.3017 0.7098 0.8883 +51237TIP3 H263775 9.487 9.351 13.519 0.5093 -1.1178 -2.3822 +51238TIP3 OH263776 9.187 1.962 7.975 -0.0591 -0.0854 -0.6431 +51238TIP3 H163777 9.113 1.941 8.031 0.1836 0.6876 -0.0115 +51238TIP3 H263778 9.202 1.882 7.923 -0.2928 -0.8161 0.3874 +51239TIP3 OH263779 1.806 1.344 9.543 -0.0540 0.2458 0.3149 +51239TIP3 H163780 1.860 1.389 9.479 0.1119 -1.1411 -0.5620 +51239TIP3 H263781 1.867 1.320 9.613 -0.0169 0.7908 0.4712 +51240TIP3 OH263782 8.803 6.046 8.696 -0.3878 -0.1498 0.0455 +51240TIP3 H163783 8.845 6.112 8.641 -1.9440 0.2864 -0.6736 +51240TIP3 H263784 8.874 6.013 8.752 0.2214 3.1602 1.5219 +51241TIP3 OH263785 2.516 5.586 12.223 0.0807 -0.8606 0.0770 +51241TIP3 H163786 2.606 5.607 12.246 0.6772 -1.1911 -1.8017 +51241TIP3 H263787 2.470 5.581 12.307 1.5515 0.4015 1.0158 +51242TIP3 OH263788 8.606 6.862 13.960 -0.0501 -0.5878 -0.2905 +51242TIP3 H163789 8.532 6.802 13.956 0.1410 -0.7832 -1.0167 +51242TIP3 H263790 8.597 6.918 13.883 1.1296 -1.3078 -0.9851 +51243TIP3 OH263791 7.849 0.417 8.563 -0.7065 0.7915 0.2015 +51243TIP3 H163792 7.758 0.430 8.587 -0.8061 1.1453 -0.3417 +51243TIP3 H263793 7.869 0.491 8.505 -0.4863 -0.0032 -0.7734 +51244TIP3 OH263794 7.499 8.199 12.160 -0.0855 -0.3887 -0.4415 +51244TIP3 H163795 7.516 8.180 12.068 0.0236 -1.3668 -0.2232 +51244TIP3 H263796 7.529 8.289 12.171 -0.0977 -0.2576 -1.3585 +51245TIP3 OH263797 6.483 0.974 9.358 -0.9396 -0.2406 0.9190 +51245TIP3 H163798 6.464 0.882 9.374 -1.6176 -0.0581 1.1936 +51245TIP3 H263799 6.418 1.002 9.294 -1.8469 0.4773 2.1183 +51246TIP3 OH263800 8.144 3.675 10.589 -0.0620 -0.0194 0.1986 +51246TIP3 H163801 8.109 3.675 10.679 0.2028 0.1838 0.3021 +51246TIP3 H263802 8.104 3.752 10.548 2.0235 1.6145 1.0191 +51247TIP3 OH263803 8.800 1.311 9.030 0.0802 -0.7270 0.1009 +51247TIP3 H163804 8.775 1.402 9.043 -0.6674 -0.9888 0.5880 +51247TIP3 H263805 8.810 1.276 9.119 0.8604 -0.9909 -0.0818 +51248TIP3 OH263806 1.705 4.477 7.921 0.6062 0.2438 0.0509 +51248TIP3 H163807 1.734 4.547 7.980 1.6214 0.1649 -0.3449 +51248TIP3 H263808 1.785 4.436 7.890 0.0329 -0.9729 0.1008 +51249TIP3 OH263809 9.412 4.555 8.712 0.8558 -0.1583 0.7321 +51249TIP3 H163810 9.499 4.517 8.716 1.0253 0.1115 -0.1808 +51249TIP3 H263811 9.373 4.534 8.797 0.3474 -3.7440 -0.2345 +51250TIP3 OH263812 5.523 0.378 8.500 -0.4344 0.7285 -0.6167 +51250TIP3 H163813 5.551 0.303 8.553 -0.4462 1.4452 0.4348 +51250TIP3 H263814 5.599 0.401 8.447 -0.4684 -0.0868 -1.0457 +51251TIP3 OH263815 4.884 5.472 14.776 0.2183 -0.2944 0.3665 +51251TIP3 H163816 4.934 5.541 14.733 -1.5496 1.3274 0.7554 +51251TIP3 H263817 4.807 5.461 14.720 -0.1010 -1.1048 0.9556 +51252TIP3 OH263818 8.602 10.327 9.906 -0.4374 0.3757 -0.0455 +51252TIP3 H163819 8.664 10.359 9.971 -0.8506 1.5685 -0.2137 +51252TIP3 H263820 8.646 10.338 9.822 0.1340 -1.2573 0.0059 +51253TIP3 OH263821 1.000 3.941 9.918 0.7648 -0.1852 -0.1851 +51253TIP3 H163822 1.064 3.995 9.964 0.4345 1.7844 -1.8713 +51253TIP3 H263823 0.917 3.959 9.961 0.8965 -0.6018 0.2530 +51254TIP3 OH263824 2.834 11.306 8.236 -0.2207 -0.8222 -0.1233 +51254TIP3 H163825 2.869 11.218 8.224 -0.2472 -0.7118 -1.1001 +51254TIP3 H263826 2.797 11.306 8.325 -0.1376 -1.7595 -0.0870 +51255TIP3 OH263827 1.101 9.396 13.133 -0.2658 -0.5036 -0.1246 +51255TIP3 H163828 1.032 9.432 13.077 -0.5936 -0.5002 0.2836 +51255TIP3 H263829 1.120 9.465 13.196 -0.3921 -0.7692 0.2098 +51256TIP3 OH263830 6.570 2.110 7.338 0.2876 0.0731 -0.3490 +51256TIP3 H163831 6.606 2.197 7.356 -0.8974 0.5173 -0.0573 +51256TIP3 H263832 6.478 2.116 7.362 0.4095 -1.5937 0.7249 +51257TIP3 OH263833 5.230 5.421 14.796 0.3409 0.2378 0.3463 +51257TIP3 H163834 5.190 5.365 14.863 -0.5243 0.7208 0.2462 +51257TIP3 H263835 5.174 5.499 14.794 -1.1740 -0.7742 -2.6490 +51258TIP3 OH263836 8.437 10.365 10.125 0.1709 0.4666 -0.6218 +51258TIP3 H163837 8.466 10.358 10.034 1.7672 -0.3365 -0.1036 +51258TIP3 H263838 8.389 10.448 10.130 1.9612 1.6255 -1.7253 +51259TIP3 OH263839 10.273 4.873 8.617 -0.7609 0.3356 -0.5052 +51259TIP3 H163840 10.339 4.898 8.552 -0.8943 0.7403 -0.4887 +51259TIP3 H263841 10.304 4.910 8.699 -1.2167 0.8921 -0.5780 +51260TIP3 OH263842 5.127 3.512 14.421 -0.3383 -0.1450 -0.1911 +51260TIP3 H163843 5.108 3.517 14.515 2.2035 0.4036 0.3582 +51260TIP3 H263844 5.132 3.603 14.392 -0.3441 -0.3031 -0.7046 +51261TIP3 OH263845 10.434 9.169 10.633 0.2635 -0.1289 -0.4585 +51261TIP3 H163846 10.373 9.240 10.613 -0.5091 -0.3582 0.9177 +51261TIP3 H263847 10.414 9.102 10.568 -1.3959 -0.4204 0.2829 +51262TIP3 OH263848 8.750 6.597 8.720 0.5662 -0.4498 0.0215 +51262TIP3 H163849 8.669 6.589 8.670 -0.0388 -3.1670 1.2863 +51262TIP3 H263850 8.743 6.531 8.789 2.6105 1.1973 1.9678 +51263TIP3 OH263851 6.129 10.803 13.484 -0.1512 -0.4160 0.7335 +51263TIP3 H163852 6.186 10.738 13.444 0.9380 0.7413 0.3177 +51263TIP3 H263853 6.090 10.759 13.559 -0.9188 -2.1103 -0.6036 +51264TIP3 OH263854 4.312 7.426 9.954 -0.1955 -0.4705 0.1067 +51264TIP3 H163855 4.328 7.454 10.045 -1.8820 -0.7193 0.5154 +51264TIP3 H263856 4.277 7.337 9.963 -0.8484 -0.3079 -0.7535 +51265TIP3 OH263857 8.537 1.553 12.048 0.2759 -0.2973 0.3371 +51265TIP3 H163858 8.617 1.502 12.034 0.5266 0.3320 -0.5986 +51265TIP3 H263859 8.507 1.526 12.135 1.3821 -0.7021 0.6157 +51266TIP3 OH263860 2.647 11.307 12.423 -0.1408 0.0245 -0.2600 +51266TIP3 H163861 2.585 11.238 12.446 -0.5452 0.8391 1.2636 +51266TIP3 H263862 2.597 11.388 12.433 0.5659 0.5951 -1.1585 +51267TIP3 OH263863 2.315 5.219 10.865 0.3971 0.4320 -0.5371 +51267TIP3 H163864 2.318 5.229 10.770 3.4744 -1.9023 -0.8613 +51267TIP3 H263865 2.254 5.147 10.879 -1.0153 1.5868 -0.5810 +51268TIP3 OH263866 8.790 2.703 9.406 0.7163 -0.0994 -0.4069 +51268TIP3 H163867 8.864 2.754 9.439 0.8281 -0.3234 -0.3063 +51268TIP3 H263868 8.830 2.639 9.348 0.6854 -0.6894 0.2062 +51269TIP3 OH263869 1.889 10.664 10.197 -0.2142 0.8194 0.2130 +51269TIP3 H163870 1.823 10.678 10.265 -0.5905 -0.3802 0.1140 +51269TIP3 H263871 1.972 10.675 10.242 -0.4657 1.0618 0.6316 +51270TIP3 OH263872 7.310 3.973 13.452 0.5044 0.6915 -0.4945 +51270TIP3 H163873 7.367 4.046 13.477 -0.5803 0.9832 1.3329 +51270TIP3 H263874 7.224 3.997 13.486 0.1002 -1.3980 0.0930 +51271TIP3 OH263875 0.761 9.006 11.272 -0.2709 -0.3002 -0.5906 +51271TIP3 H163876 0.797 9.071 11.211 -0.3462 -0.8787 -1.2577 +51271TIP3 H263877 0.694 9.054 11.321 -0.4418 0.0841 -1.1950 +51272TIP3 OH263878 9.613 10.479 13.402 -0.5385 -0.2766 -0.0505 +51272TIP3 H163879 9.674 10.450 13.470 -1.2001 -0.2668 0.5619 +51272TIP3 H263880 9.608 10.574 13.413 -0.4480 -0.2458 -0.2799 +51273TIP3 OH263881 2.162 5.833 13.657 0.0121 -0.0743 -0.3003 +51273TIP3 H163882 2.119 5.789 13.731 -1.9290 1.6029 -0.3537 +51273TIP3 H263883 2.167 5.925 13.684 -0.8814 0.6071 -2.2986 +51274TIP3 OH263884 9.824 7.477 9.705 0.0748 0.5624 0.0842 +51274TIP3 H163885 9.765 7.413 9.666 -0.1496 0.2982 0.8387 +51274TIP3 H263886 9.847 7.440 9.790 -0.2458 1.5848 0.6336 +51275TIP3 OH263887 6.648 1.831 12.395 0.1743 -0.0080 -0.4010 +51275TIP3 H163888 6.631 1.767 12.464 -1.0708 -0.6033 -1.2269 +51275TIP3 H263889 6.567 1.835 12.345 0.7386 1.1038 -1.2859 +51276TIP3 OH263890 9.275 1.597 14.001 0.0456 -0.0136 -0.0573 +51276TIP3 H163891 9.300 1.568 13.913 -0.9635 -1.1425 -0.0036 +51276TIP3 H263892 9.227 1.522 14.037 0.0969 0.5924 1.3024 +51277TIP3 OH263893 9.629 3.218 14.708 -0.3411 -0.3840 -0.0999 +51277TIP3 H163894 9.684 3.201 14.785 -0.3365 -1.8167 -0.3950 +51277TIP3 H263895 9.542 3.233 14.744 0.2111 2.1115 0.3913 +51278TIP3 OH263896 10.163 5.531 9.215 -0.2559 0.0756 0.4997 +51278TIP3 H163897 10.082 5.579 9.234 1.6661 3.6396 0.6262 +51278TIP3 H263898 10.145 5.441 9.242 -3.0413 1.4075 3.8052 +51279TIP3 OH263899 8.564 10.863 14.786 -0.1058 -0.1793 0.4360 +51279TIP3 H163900 8.617 10.861 14.706 -0.6137 2.4244 -0.0623 +51279TIP3 H263901 8.625 10.842 14.856 0.5693 -1.5675 -0.5138 +51280TIP3 OH263902 4.520 2.586 10.993 0.1351 0.4571 0.0644 +51280TIP3 H163903 4.517 2.528 10.916 -4.2304 -1.7654 1.5477 +51280TIP3 H263904 4.610 2.579 11.024 1.4451 -0.4503 -3.4267 +51281TIP3 OH263905 8.708 9.386 11.652 0.7481 0.3927 0.2085 +51281TIP3 H163906 8.620 9.411 11.679 -0.1319 -1.4984 -0.7229 +51281TIP3 H263907 8.733 9.316 11.712 1.7461 1.0867 0.6297 +51282TIP3 OH263908 5.415 10.804 8.634 -0.2210 1.0028 0.1529 +51282TIP3 H163909 5.358 10.858 8.688 -0.0140 -1.3542 2.9421 +51282TIP3 H263910 5.355 10.757 8.576 -0.8289 0.8994 0.8495 +51283TIP3 OH263911 6.581 9.598 13.291 -0.1290 -0.2351 0.2791 +51283TIP3 H163912 6.660 9.609 13.238 0.1139 1.6581 0.9731 +51283TIP3 H263913 6.520 9.552 13.233 1.1069 -0.8154 -0.6130 +51284TIP3 OH263914 9.872 7.812 14.678 0.4322 0.3445 -0.1089 +51284TIP3 H163915 9.792 7.758 14.679 1.2054 -0.8545 1.4219 +51284TIP3 H263916 9.861 7.871 14.752 0.6090 0.7353 -0.3946 +51285TIP3 OH263917 5.221 2.976 11.788 0.2866 0.4652 -0.0572 +51285TIP3 H163918 5.237 3.071 11.786 -0.4535 0.6093 0.3288 +51285TIP3 H263919 5.175 2.958 11.706 0.9756 0.3234 -0.4225 +51286TIP3 OH263920 7.930 3.720 9.548 -0.1325 0.0310 -0.1705 +51286TIP3 H163921 8.012 3.722 9.500 -0.0947 -1.6938 -0.2580 +51286TIP3 H263922 7.917 3.810 9.578 1.6301 0.4000 -0.3985 +51287TIP3 OH263923 3.919 9.676 13.309 -0.7319 0.3747 0.4636 +51287TIP3 H163924 3.894 9.724 13.389 0.0194 -2.6144 2.6470 +51287TIP3 H263925 4.009 9.649 13.325 -1.3787 -2.4409 -0.2192 +51288TIP3 OH263926 3.964 3.065 9.416 0.2223 0.4821 -0.4870 +51288TIP3 H163927 3.935 3.155 9.406 0.0575 0.6274 1.0675 +51288TIP3 H263928 3.917 3.017 9.347 0.8509 1.6636 -1.7991 +51289TIP3 OH263929 4.037 5.239 14.429 -0.1024 -0.0707 0.0754 +51289TIP3 H163930 4.066 5.304 14.364 -2.6786 0.0820 -1.0529 +51289TIP3 H263931 4.062 5.277 14.513 1.3170 0.8236 -0.7098 +51290TIP3 OH263932 10.243 7.686 10.120 0.2819 -0.6691 -0.8278 +51290TIP3 H163933 10.267 7.718 10.033 1.3916 -0.0861 -0.3351 +51290TIP3 H263934 10.177 7.748 10.151 1.4703 0.4368 -0.4061 +51291TIP3 OH263935 7.155 11.394 14.296 -0.2270 0.3378 -0.1016 +51291TIP3 H163936 7.080 11.378 14.353 1.9132 0.9132 3.2069 +51291TIP3 H263937 7.186 11.481 14.322 0.9405 0.5801 -2.1267 +51292TIP3 OH263938 8.475 1.325 10.029 0.4262 0.2784 -0.2786 +51292TIP3 H163939 8.450 1.240 10.066 2.0438 0.7446 2.1465 +51292TIP3 H263940 8.393 1.374 10.025 -0.3513 -0.9819 -0.6379 +51293TIP3 OH263941 2.464 1.172 8.671 0.1660 0.7028 -0.1606 +51293TIP3 H163942 2.440 1.239 8.735 -3.0510 -0.7883 0.3913 +51293TIP3 H263943 2.435 1.207 8.587 -0.2320 0.6122 -0.0652 +51294TIP3 OH263944 6.837 9.155 9.499 -0.2554 -0.0760 0.2393 +51294TIP3 H163945 6.826 9.080 9.558 -0.7129 0.0328 0.3003 +51294TIP3 H263946 6.748 9.175 9.469 0.1313 -1.2854 -1.9442 +51295TIP3 OH263947 7.327 6.792 11.783 0.0237 -0.1464 0.2420 +51295TIP3 H163948 7.360 6.729 11.719 1.0793 0.4811 0.1377 +51295TIP3 H263949 7.373 6.770 11.864 -1.8358 -1.4045 1.0364 +51296TIP3 OH263950 10.402 10.327 13.003 0.0062 0.0738 -0.0012 +51296TIP3 H163951 10.322 10.368 12.970 1.0795 1.5111 -0.8963 +51296TIP3 H263952 10.421 10.374 13.084 -0.2780 -0.5730 0.4532 +51297TIP3 OH263953 7.290 8.746 8.028 -0.5181 0.4607 -1.1375 +51297TIP3 H163954 7.378 8.713 8.007 -0.3900 -0.8809 1.1917 +51297TIP3 H263955 7.232 8.674 8.008 -0.6492 0.0306 0.6712 +51298TIP3 OH263956 8.587 1.145 11.922 -0.1727 0.0692 -0.4925 +51298TIP3 H163957 8.516 1.210 11.921 1.6576 2.2782 1.4244 +51298TIP3 H263958 8.654 1.182 11.864 1.1550 0.2644 1.1022 +51299TIP3 OH263959 7.186 5.238 11.987 0.2268 0.0462 0.3703 +51299TIP3 H163960 7.116 5.223 12.051 -0.4471 -0.5233 -0.4708 +51299TIP3 H263961 7.151 5.203 11.905 0.6709 1.6172 -0.5360 +51300TIP3 OH263962 8.481 3.741 14.594 -0.2761 0.1835 0.1741 +51300TIP3 H163963 8.493 3.646 14.595 -2.4853 -0.2187 -2.2581 +51300TIP3 H263964 8.390 3.754 14.620 0.4749 1.8321 2.2242 +51301TIP3 OH263965 9.046 10.374 13.922 0.5067 -0.0588 -0.0704 +51301TIP3 H163966 8.970 10.400 13.869 1.8879 1.7770 -1.2907 +51301TIP3 H263967 9.013 10.371 14.011 -0.9392 1.1097 -0.5180 +51302TIP3 OH263968 0.957 1.099 8.629 0.1867 -0.2036 0.7810 +51302TIP3 H163969 0.868 1.116 8.598 0.7650 -0.2088 -1.0240 +51302TIP3 H263970 0.963 1.143 8.713 -0.8945 1.5679 -0.0151 +51303TIP3 OH263971 2.340 3.023 11.343 0.0099 -0.0675 -0.1509 +51303TIP3 H163972 2.347 3.065 11.429 -0.2052 -2.1080 0.9446 +51303TIP3 H263973 2.427 3.033 11.304 0.1839 0.6764 0.4134 +51304TIP3 OH263974 11.191 2.373 11.165 -0.1979 -0.2405 0.3080 +51304TIP3 H163975 11.127 2.362 11.095 -2.5356 -0.8008 2.4262 +51304TIP3 H263976 11.242 2.450 11.139 -1.0034 -0.3884 -1.9343 +51305TIP3 OH263977 9.575 10.988 8.724 0.1084 0.7186 -0.0469 +51305TIP3 H163978 9.531 11.014 8.805 -0.0175 -0.0975 0.1529 +51305TIP3 H263979 9.668 10.990 8.744 0.0666 0.2988 0.1806 +51306TIP3 OH263980 3.111 4.617 7.657 0.3127 0.1621 0.9546 +51306TIP3 H163981 3.104 4.712 7.649 0.5322 0.0520 -0.9119 +51306TIP3 H263982 3.138 4.603 7.748 1.9919 1.9795 0.8097 +51307TIP3 OH263983 6.237 2.942 13.332 -0.3607 0.0535 0.2091 +51307TIP3 H163984 6.144 2.920 13.330 -0.3823 0.1896 -0.5990 +51307TIP3 H263985 6.251 2.995 13.254 0.6805 -1.1647 -0.4702 +51308TIP3 OH263986 5.660 4.553 9.350 0.0763 -0.6518 0.3605 +51308TIP3 H163987 5.674 4.601 9.269 3.1322 -0.3377 0.9758 +51308TIP3 H263988 5.693 4.465 9.332 -2.1111 -1.5690 0.3938 +51309TIP3 OH263989 10.431 6.964 7.799 0.3928 -0.4784 0.1232 +51309TIP3 H163990 10.466 6.875 7.792 0.3508 -0.6157 1.5172 +51309TIP3 H263991 10.339 6.956 7.773 0.4141 -0.8238 0.1486 +51310TIP3 OH263992 7.598 4.042 10.280 -0.5943 -0.3548 0.1147 +51310TIP3 H163993 7.676 4.065 10.229 -0.9039 0.4266 -0.0135 +51310TIP3 H263994 7.600 3.946 10.284 1.9533 -0.3459 2.5516 +51311TIP3 OH263995 7.911 7.514 11.162 0.1658 -0.1956 0.2300 +51311TIP3 H163996 7.944 7.428 11.184 1.9656 0.0989 -1.1021 +51311TIP3 H263997 7.938 7.528 11.071 -0.3474 1.6438 0.3161 +51312TIP3 OH263998 3.103 6.716 11.566 -0.2620 0.4344 0.1190 +51312TIP3 H163999 3.196 6.736 11.552 -0.6251 1.6172 -0.8588 +51312TIP3 H264000 3.091 6.629 11.528 -0.3486 1.9157 -3.7427 +51313TIP3 OH264001 5.490 7.444 10.859 0.1416 0.1359 0.5475 +51313TIP3 H164002 5.419 7.391 10.823 -1.0641 2.8223 -1.3592 +51313TIP3 H264003 5.568 7.415 10.811 -0.0529 -1.2714 1.0333 +51314TIP3 OH264004 7.707 7.393 11.788 -0.1393 -0.2797 -0.6602 +51314TIP3 H164005 7.755 7.311 11.801 1.1709 0.3908 -1.1746 +51314TIP3 H264006 7.615 7.369 11.804 0.4925 -1.1929 2.2589 +51315TIP3 OH264007 1.637 9.782 12.127 -0.1300 -0.0244 0.1102 +51315TIP3 H164008 1.570 9.850 12.127 -1.1601 -1.0042 0.0709 +51315TIP3 H264009 1.649 9.761 12.220 1.2929 1.2352 0.2400 +51316TIP3 OH264010 1.829 1.753 12.034 -0.0442 0.4280 0.2893 +51316TIP3 H164011 1.812 1.720 11.946 -0.2306 1.0090 0.1045 +51316TIP3 H264012 1.853 1.675 12.084 -2.9112 -0.4384 0.4951 +51317TIP3 OH264013 10.877 2.918 10.023 -0.1067 -0.1247 -0.3119 +51317TIP3 H164014 10.952 2.910 9.964 -0.2386 -0.1432 -0.4749 +51317TIP3 H264015 10.808 2.957 9.970 -0.3226 -0.4221 -0.2532 +51318TIP3 OH264016 1.636 10.301 11.663 -0.1080 -0.3982 -0.9709 +51318TIP3 H164017 1.653 10.208 11.643 -0.6984 -1.0169 1.1584 +51318TIP3 H264018 1.685 10.317 11.743 0.6212 1.4033 -1.7232 +51319TIP3 OH264019 2.461 0.646 10.822 0.0188 0.0371 -0.0239 +51319TIP3 H164020 2.514 0.582 10.870 0.4819 0.2348 -0.2688 +51319TIP3 H264021 2.385 0.661 10.878 0.2542 -0.1941 0.3611 +51320TIP3 OH264022 8.742 5.450 13.925 0.0864 -0.0210 -0.4229 +51320TIP3 H164023 8.806 5.382 13.947 0.3525 0.5870 0.7263 +51320TIP3 H264024 8.789 5.532 13.937 -1.0373 0.4551 0.9647 +51321TIP3 OH264025 11.117 1.915 8.160 -0.3170 0.4612 0.4059 +51321TIP3 H164026 11.187 1.851 8.175 -0.8612 0.4136 3.4817 +51321TIP3 H264027 11.039 1.861 8.147 -0.2559 0.5220 -0.2404 +51322TIP3 OH264028 2.770 10.143 12.836 0.1142 -0.1173 0.3565 +51322TIP3 H164029 2.852 10.165 12.793 0.5758 0.7003 1.5736 +51322TIP3 H264030 2.791 10.144 12.930 -1.0488 -0.9010 0.6488 +51323TIP3 OH264031 0.444 11.028 11.427 0.3181 0.8061 0.3902 +51323TIP3 H164032 0.513 11.088 11.402 0.5058 -0.4529 -2.5169 +51323TIP3 H264033 0.363 11.079 11.420 0.5821 1.0860 -0.8168 +51324TIP3 OH264034 1.982 1.392 12.535 0.2122 -1.1136 0.1019 +51324TIP3 H164035 2.047 1.362 12.598 -1.0841 -1.3509 1.3770 +51324TIP3 H264036 1.921 1.445 12.586 0.1826 0.3141 -1.3382 +51325TIP3 OH264037 3.061 5.818 14.892 0.0599 -0.2070 0.0732 +51325TIP3 H164038 2.990 5.809 14.830 0.8129 -0.6537 -0.7427 +51325TIP3 H264039 3.031 5.771 14.970 -0.8304 0.2375 0.0021 +51326TIP3 OH264040 6.795 7.113 10.598 -0.9373 -0.2489 0.2005 +51326TIP3 H164041 6.879 7.067 10.605 0.6206 2.2335 -0.9228 +51326TIP3 H264042 6.732 7.043 10.579 0.6680 -2.3065 1.8358 +51327TIP3 OH264043 9.532 1.595 10.378 0.1727 0.3135 0.2277 +51327TIP3 H164044 9.562 1.679 10.412 0.5514 0.4914 -0.5218 +51327TIP3 H264045 9.612 1.553 10.346 -0.2562 0.4709 -1.1183 +51328TIP3 OH264046 2.576 10.262 14.477 -0.0156 0.1430 -0.2824 +51328TIP3 H164047 2.536 10.307 14.403 0.3720 -0.4528 -0.8580 +51328TIP3 H264048 2.507 10.204 14.510 0.1300 -0.3360 -0.8104 +51329TIP3 OH264049 1.415 11.325 11.382 0.2260 -0.1103 0.4014 +51329TIP3 H164050 1.468 11.263 11.333 -0.0788 1.1826 -1.7234 +51329TIP3 H264051 1.431 11.409 11.339 -0.4751 1.0444 2.2508 +51330TIP3 OH264052 3.476 2.061 12.640 -0.3563 0.7760 -0.2932 +51330TIP3 H164053 3.493 2.090 12.730 -1.3753 0.9089 -0.1246 +51330TIP3 H264054 3.562 2.046 12.602 0.1458 2.3846 0.1551 +51331TIP3 OH264055 9.899 0.491 12.620 0.1549 -0.2013 -0.9159 +51331TIP3 H164056 9.855 0.423 12.569 -0.0086 -1.3408 0.6629 +51331TIP3 H264057 9.976 0.515 12.567 0.2947 -1.7153 -1.4591 +51332TIP3 OH264058 6.877 9.190 14.840 0.3726 -0.4641 -0.3378 +51332TIP3 H164059 6.812 9.125 14.867 0.8633 -0.2199 1.5908 +51332TIP3 H264060 6.886 9.177 14.746 -3.5371 0.4722 -1.0326 +51333TIP3 OH264061 2.549 10.483 9.912 -0.2745 0.2184 -0.0551 +51333TIP3 H164062 2.569 10.441 9.996 2.1299 1.7663 0.2365 +51333TIP3 H264063 2.590 10.425 9.847 0.2392 0.4103 0.0881 +51334TIP3 OH264064 0.049 11.228 8.589 0.0278 0.0492 -0.0435 +51334TIP3 H164065 -0.023 11.265 8.539 -0.2053 0.3329 0.4889 +51334TIP3 H264066 0.115 11.297 8.591 0.3614 -0.2519 -0.6251 +51335TIP3 OH264067 9.109 10.592 10.438 -0.3415 -0.1054 0.5359 +51335TIP3 H164068 9.078 10.526 10.376 -0.2637 -0.6630 1.0816 +51335TIP3 H264069 9.154 10.657 10.384 -1.7853 0.3316 -0.1893 +51336TIP3 OH264070 10.246 8.184 10.059 -0.2588 0.2276 -0.2845 +51336TIP3 H164071 10.250 8.166 10.153 -1.1377 1.4050 0.0050 +51336TIP3 H264072 10.263 8.278 10.053 -0.0323 0.1295 -1.3348 +51337TIP3 OH264073 6.767 2.651 11.669 0.4204 -0.5622 -0.3226 +51337TIP3 H164074 6.767 2.746 11.658 2.1827 -0.5655 -0.6486 +51337TIP3 H264075 6.674 2.628 11.673 -0.0441 1.2154 0.3102 +51338TIP3 OH264076 3.563 10.338 9.978 0.1946 0.4995 -0.0990 +51338TIP3 H164077 3.494 10.319 9.913 0.8963 0.8928 -0.9818 +51338TIP3 H264078 3.557 10.432 9.991 -0.3488 0.3369 0.8975 +51339TIP3 OH264079 1.232 6.944 10.227 -0.0493 -0.4106 -0.1189 +51339TIP3 H164080 1.192 6.936 10.140 0.6352 -0.7639 -0.4131 +51339TIP3 H264081 1.158 6.954 10.287 -0.5016 0.7304 -0.8310 +51340TIP3 OH264082 8.042 4.865 10.568 0.1114 0.0829 0.4443 +51340TIP3 H164083 8.133 4.866 10.599 0.1916 1.0922 0.2045 +51340TIP3 H264084 8.005 4.948 10.600 0.6709 2.0435 -3.4789 +51341TIP3 OH264085 1.807 7.134 11.961 0.5870 -0.0152 -0.5133 +51341TIP3 H164086 1.804 7.098 12.050 -1.1158 1.8072 0.2477 +51341TIP3 H264087 1.879 7.087 11.919 2.1382 -0.2332 2.1296 +51342TIP3 OH264088 11.002 8.658 11.188 -0.3793 -0.2384 0.0424 +51342TIP3 H164089 11.015 8.583 11.130 -1.4646 0.4770 -1.1937 +51342TIP3 H264090 11.059 8.727 11.152 -1.6757 0.4725 -0.7350 +51343TIP3 OH264091 1.990 9.097 12.744 0.0224 0.3598 0.5064 +51343TIP3 H164092 2.058 9.162 12.763 -0.6646 1.3656 -0.3120 +51343TIP3 H264093 1.968 9.060 12.829 -0.8765 2.5531 1.3087 +51344TIP3 OH264094 3.370 4.777 12.537 0.0893 -0.2401 0.2943 +51344TIP3 H164095 3.413 4.698 12.504 -1.9156 -0.7786 -1.2660 +51344TIP3 H264096 3.398 4.846 12.477 0.1337 -0.2333 0.3233 +51345TIP3 OH264097 9.702 2.335 14.616 0.5984 0.5610 -0.0520 +51345TIP3 H164098 9.689 2.346 14.710 2.7911 -0.2522 0.4081 +51345TIP3 H264099 9.713 2.424 14.583 1.1240 0.7898 0.7046 +51346TIP3 OH264100 2.483 6.928 14.023 -0.3065 0.1543 0.0124 +51346TIP3 H164101 2.545 6.889 13.961 0.0344 0.5077 0.1248 +51346TIP3 H264102 2.410 6.958 13.969 0.0607 0.6049 -0.2390 +51347TIP3 OH264103 2.038 9.223 10.900 -0.4768 0.1080 0.2567 +51347TIP3 H164104 2.077 9.249 10.984 -1.9101 -1.1643 1.3802 +51347TIP3 H264105 2.113 9.214 10.841 0.5172 1.6827 1.1788 +51348TIP3 OH264106 10.941 9.435 8.976 0.4215 -0.8589 -0.2491 +51348TIP3 H164107 10.911 9.478 9.056 1.6265 1.3165 -0.8737 +51348TIP3 H264108 10.978 9.352 9.005 -0.8030 -0.9269 1.1955 +51349TIP3 OH264109 5.018 9.562 13.033 -0.3377 0.3007 0.1792 +51349TIP3 H164110 5.001 9.509 13.110 0.3663 0.5008 0.4848 +51349TIP3 H264111 5.098 9.610 13.055 -1.2046 1.8461 0.1033 +51350TIP3 OH264112 4.258 8.813 13.667 -0.3336 -0.0995 -0.5099 +51350TIP3 H164113 4.335 8.853 13.627 -0.7916 0.5560 -0.7528 +51350TIP3 H264114 4.236 8.739 13.611 1.2753 -1.5087 0.6338 +51351TIP3 OH264115 6.182 11.333 11.168 0.1239 0.5226 -0.8470 +51351TIP3 H164116 6.193 11.417 11.213 -1.4490 0.7895 -0.8964 +51351TIP3 H264117 6.091 11.308 11.186 1.1552 -2.3028 1.0683 +51352TIP3 OH264118 0.532 4.190 10.588 -0.3110 -0.2870 -0.3324 +51352TIP3 H164119 0.455 4.245 10.601 -0.2072 -0.7388 2.8789 +51352TIP3 H264120 0.600 4.251 10.558 -1.7591 0.1311 -3.1412 +51353TIP3 OH264121 10.783 7.541 9.670 -0.1153 0.0552 0.2795 +51353TIP3 H164122 10.839 7.618 9.684 -1.4178 0.7049 2.2491 +51353TIP3 H264123 10.697 7.577 9.649 -0.2620 -0.9166 -0.8991 +51354TIP3 OH264124 11.491 2.452 13.451 -0.1041 0.0261 -0.1566 +51354TIP3 H164125 11.452 2.470 13.536 0.3831 -2.4525 0.6834 +51354TIP3 H264126 11.562 2.389 13.470 -0.1228 -0.7632 -2.3932 +51355TIP3 OH264127 6.039 9.215 11.961 -0.1876 0.2601 0.0832 +51355TIP3 H164128 6.106 9.185 12.023 0.3785 0.4224 -0.4335 +51355TIP3 H264129 6.067 9.302 11.935 -0.7428 0.4325 0.0527 +51356TIP3 OH264130 5.558 7.002 11.728 -0.7301 -0.0356 0.3617 +51356TIP3 H164131 5.554 6.997 11.633 -0.3130 1.3002 0.2467 +51356TIP3 H264132 5.467 6.999 11.756 -0.8939 0.1974 -0.1292 +51357TIP3 OH264133 6.088 7.629 12.166 -0.1602 -0.1767 0.2292 +51357TIP3 H164134 6.169 7.621 12.217 0.8791 -0.7977 -1.4403 +51357TIP3 H264135 6.113 7.683 12.091 -1.4266 -0.0073 -0.0928 +51358TIP3 OH264136 2.594 0.890 10.975 0.1349 0.4546 0.7649 +51358TIP3 H164137 2.535 0.863 11.045 0.5390 -0.0547 0.9154 +51358TIP3 H264138 2.593 0.818 10.912 1.9503 -0.4042 1.6315 +51359TIP3 OH264139 6.278 0.760 11.217 0.0878 0.1682 -0.4224 +51359TIP3 H164140 6.185 0.778 11.230 0.0935 -0.9622 1.6253 +51359TIP3 H264141 6.322 0.842 11.236 -0.4761 0.8469 -1.8796 +51360TIP3 OH264142 2.110 0.770 13.157 -0.5603 0.3231 0.1189 +51360TIP3 H164143 2.080 0.687 13.120 -1.0935 0.9705 -0.9564 +51360TIP3 H264144 2.151 0.816 13.083 -1.6641 1.6605 0.3103 +51361TIP3 OH264145 0.359 7.502 13.245 -0.1097 0.0738 -0.0869 +51361TIP3 H164146 0.352 7.436 13.176 0.3707 0.0040 -0.0719 +51361TIP3 H264147 0.342 7.455 13.326 -0.7613 0.1730 -0.1643 +51362TIP3 OH264148 2.224 8.089 11.546 -0.1009 0.1713 -0.4323 +51362TIP3 H164149 2.177 8.067 11.466 -1.2068 0.1612 0.2058 +51362TIP3 H264150 2.315 8.102 11.518 -0.5087 0.3394 -1.7085 +51363TIP3 OH264151 10.161 0.732 10.267 -0.1127 0.1127 0.5934 +51363TIP3 H164152 10.155 0.750 10.361 0.9262 1.6426 0.4119 +51363TIP3 H264153 10.255 0.718 10.252 -0.5238 -2.5350 0.1508 +51364TIP3 OH264154 9.533 11.389 10.938 -0.0558 -0.4050 -0.3657 +51364TIP3 H164155 9.472 11.461 10.954 0.5760 -0.2424 1.6061 +51364TIP3 H264156 9.478 11.311 10.941 -0.3246 -0.2029 0.6482 +51365TIP3 OH264157 9.265 1.250 11.821 -0.0460 0.3290 0.1563 +51365TIP3 H164158 9.223 1.242 11.736 -0.1437 -1.6287 0.3389 +51365TIP3 H264159 9.351 1.289 11.801 0.3348 -0.9887 -1.0102 +51366TIP3 OH264160 5.375 6.584 13.753 0.0846 0.0914 -0.0057 +51366TIP3 H164161 5.446 6.589 13.690 0.2182 -2.5328 -0.2049 +51366TIP3 H264162 5.297 6.610 13.704 0.5509 0.5901 -0.4917 +51367TIP3 OH264163 0.687 10.678 11.743 0.3985 0.1663 0.0307 +51367TIP3 H164164 0.741 10.621 11.797 0.1188 0.1531 0.3027 +51367TIP3 H264165 0.749 10.731 11.693 0.6713 0.5957 0.8004 +51368TIP3 OH264166 4.915 1.998 9.082 -0.3761 0.6042 -0.4240 +51368TIP3 H164167 4.963 2.079 9.101 -0.7105 1.0384 -1.3354 +51368TIP3 H264168 4.925 1.945 9.160 1.5057 0.7240 -0.5368 +51369TIP3 OH264169 8.308 5.830 13.676 0.4737 0.5439 -0.2446 +51369TIP3 H164170 8.313 5.793 13.764 1.9646 1.1013 -0.0593 +51369TIP3 H264171 8.375 5.783 13.627 0.7709 1.3662 -0.6374 +51370TIP3 OH264172 1.035 8.995 11.730 -0.6534 -0.8191 -0.2791 +51370TIP3 H164173 1.082 9.077 11.748 0.1262 -1.3686 0.2620 +51370TIP3 H264174 0.969 8.989 11.799 -2.3599 0.5459 -1.7220 +51371TIP3 OH264175 0.130 10.580 10.100 -0.0541 0.2829 0.3001 +51371TIP3 H164176 0.193 10.510 10.084 2.9582 2.7393 0.5651 +51371TIP3 H264177 0.132 10.633 10.020 -3.2129 -0.4567 -0.4096 +51372TIP3 OH264178 10.901 9.355 10.479 0.1558 0.0724 -0.3880 +51372TIP3 H164179 10.959 9.336 10.405 2.3713 -1.3454 1.5514 +51372TIP3 H264180 10.841 9.280 10.481 1.2721 -0.8403 0.2717 +51373TIP3 OH264181 9.861 10.414 9.328 -0.0293 0.5213 -0.6345 +51373TIP3 H164182 9.935 10.356 9.311 0.2059 0.9230 -1.0128 +51373TIP3 H264183 9.899 10.502 9.330 -0.4726 0.7198 -0.7011 +51374TIP3 OH264184 5.145 9.636 11.258 -0.0411 0.4717 -0.0356 +51374TIP3 H164185 5.147 9.618 11.352 -1.7345 -0.0011 -0.0574 +51374TIP3 H264186 5.213 9.579 11.221 -1.3214 -1.5797 0.5914 +51375TIP3 OH264187 10.867 8.088 12.868 -0.0657 -0.2400 0.4635 +51375TIP3 H164188 10.825 8.136 12.797 -0.2108 -1.1482 -0.0915 +51375TIP3 H264189 10.955 8.069 12.835 1.0119 2.0383 1.7979 +51376TIP3 OH264190 4.339 5.025 12.789 0.1818 0.1224 -0.4901 +51376TIP3 H164191 4.325 5.114 12.754 1.0524 -0.2274 -1.7727 +51376TIP3 H264192 4.295 4.968 12.726 1.0612 -0.4719 -0.5651 +51377TIP3 OH264193 9.438 2.330 8.980 0.0413 0.4798 0.4498 +51377TIP3 H164194 9.473 2.400 9.035 -0.8474 1.4808 -0.2168 +51377TIP3 H264195 9.488 2.337 8.899 -2.6577 3.0591 -1.1939 +51378TIP3 OH264196 2.786 4.624 8.050 -0.2547 -0.1063 -0.3366 +51378TIP3 H164197 2.795 4.642 8.143 -0.5717 0.0053 -0.3271 +51378TIP3 H264198 2.755 4.706 8.012 0.3890 0.0129 -0.6242 +51379TIP3 OH264199 4.936 10.612 10.103 -0.3514 0.2691 0.2242 +51379TIP3 H164200 4.883 10.673 10.154 -1.1679 0.5445 -0.9236 +51379TIP3 H264201 4.914 10.526 10.139 -0.2853 0.5146 0.8741 +51380TIP3 OH264202 6.533 8.688 8.988 -0.5151 -0.5673 -0.0908 +51380TIP3 H164203 6.455 8.654 9.032 -0.3436 1.4450 1.9070 +51380TIP3 H264204 6.543 8.777 9.021 0.0137 0.9499 -3.7895 +51381TIP3 OH264205 10.479 6.558 12.879 -0.1394 -0.4783 0.0400 +51381TIP3 H164206 10.528 6.476 12.879 0.4923 -0.1904 -2.4017 +51381TIP3 H264207 10.388 6.530 12.885 0.0383 -1.4419 -1.1060 +51382TIP3 OH264208 8.635 4.751 14.686 0.4541 0.0401 -0.1653 +51382TIP3 H164209 8.548 4.776 14.656 -0.6961 -2.1251 1.1129 +51382TIP3 H264210 8.694 4.807 14.637 -1.6554 1.8257 -0.8289 +51383TIP3 OH264211 2.137 5.612 14.825 -0.1417 -0.1118 0.0556 +51383TIP3 H164212 2.072 5.667 14.868 -0.6949 1.2384 -2.3336 +51383TIP3 H264213 2.210 5.609 14.887 -2.4702 -2.0939 3.0811 +51384TIP3 OH264214 2.813 6.086 9.088 -0.6765 -0.1759 -0.0316 +51384TIP3 H164215 2.823 6.017 9.022 -2.1748 -0.3946 -0.0755 +51384TIP3 H264216 2.775 6.160 9.040 1.7606 1.0671 -0.1786 +51385TIP3 OH264217 10.705 6.215 7.433 -0.7382 0.0357 0.2619 +51385TIP3 H164218 10.750 6.281 7.381 -2.0075 0.8100 0.1119 +51385TIP3 H264219 10.772 6.181 7.492 0.5979 -0.4338 -1.4306 +51386TIP3 OH264220 1.731 7.999 12.055 -0.3742 0.0375 -0.3297 +51386TIP3 H164221 1.650 8.031 12.096 -0.2080 0.2883 -0.1942 +51386TIP3 H264222 1.765 8.075 12.007 -0.3487 -0.1382 -0.5846 +51387TIP3 OH264223 9.525 8.659 9.183 0.2430 0.6625 -0.4188 +51387TIP3 H164224 9.573 8.725 9.234 0.8224 -0.4770 0.5691 +51387TIP3 H264225 9.455 8.629 9.242 -0.4715 0.8954 -1.1263 +51388TIP3 OH264226 4.923 1.811 12.077 0.1771 0.3365 -0.8971 +51388TIP3 H164227 4.993 1.788 12.138 -1.9716 -0.9208 1.2937 +51388TIP3 H264228 4.879 1.728 12.058 -1.1312 1.1518 -1.6123 +51389TIP3 OH264229 4.498 3.774 9.877 -0.0578 -0.2989 0.0989 +51389TIP3 H164230 4.453 3.840 9.931 0.6595 -0.4437 0.8981 +51389TIP3 H264231 4.433 3.749 9.811 -1.1103 -0.4000 1.1326 +51390TIP3 OH264232 2.156 9.821 8.917 0.3645 0.2357 -0.2272 +51390TIP3 H164233 2.220 9.886 8.947 0.9587 0.0149 -0.9763 +51390TIP3 H264234 2.141 9.843 8.825 0.0112 -0.2432 -0.2860 +51391TIP3 OH264235 4.102 0.363 10.077 0.2777 0.5560 0.0495 +51391TIP3 H164236 4.038 0.414 10.126 0.5618 0.7635 0.2034 +51391TIP3 H264237 4.078 0.378 9.985 -0.3790 0.0038 0.1154 +51392TIP3 OH264238 7.046 7.829 8.658 -0.0331 0.2894 0.3672 +51392TIP3 H164239 7.105 7.892 8.618 -1.0979 0.9533 -0.2085 +51392TIP3 H264240 6.958 7.858 8.632 -0.5780 -1.1341 0.5215 +51393TIP3 OH264241 8.551 9.353 10.254 -0.2011 0.9112 0.0498 +51393TIP3 H164242 8.543 9.259 10.237 -0.9747 0.8238 0.8200 +51393TIP3 H264243 8.623 9.361 10.317 -0.4034 0.7922 0.2975 +51394TIP3 OH264244 5.492 10.712 13.658 0.0004 -0.0205 -0.0423 +51394TIP3 H164245 5.472 10.801 13.628 -1.1658 0.3922 1.8108 +51394TIP3 H264246 5.448 10.704 13.742 2.5304 -1.3494 1.2671 +51395TIP3 OH264247 4.943 3.362 8.899 -0.6562 0.4231 -0.1330 +51395TIP3 H164248 4.965 3.277 8.862 1.6213 1.6753 -1.8495 +51395TIP3 H264249 4.849 3.371 8.882 -0.5787 -0.9621 -1.5373 +51396TIP3 OH264250 11.545 6.118 15.216 0.2259 0.1051 0.1811 +51396TIP3 H164251 11.462 6.152 15.251 0.1955 0.0984 0.1144 +51396TIP3 H264252 11.587 6.194 15.176 -0.2199 -0.1000 -0.7066 +51397TIP3 OH264253 7.050 3.731 12.637 -0.3717 -0.1892 -0.1730 +51397TIP3 H164254 7.116 3.794 12.609 0.2539 -1.1128 -0.8682 +51397TIP3 H264255 7.031 3.680 12.558 -1.1186 -0.6391 0.2844 +51398TIP3 OH264256 1.833 9.621 10.280 -0.1051 0.2762 -0.0667 +51398TIP3 H164257 1.918 9.596 10.243 -0.2436 -0.3578 0.0286 +51398TIP3 H264258 1.854 9.654 10.367 0.0389 0.0122 0.0021 +51399TIP3 OH264259 7.581 7.016 12.657 -0.7310 -0.1390 -0.1898 +51399TIP3 H164260 7.667 6.993 12.621 0.1931 3.6161 -0.8393 +51399TIP3 H264261 7.518 6.986 12.591 0.3083 -0.6305 -0.9812 +51400TIP3 OH264262 8.076 3.303 8.962 -0.4563 0.1334 -0.0304 +51400TIP3 H164263 8.044 3.315 8.872 -0.0681 -0.2896 -0.2325 +51400TIP3 H264264 8.152 3.360 8.969 0.6268 -1.1751 -0.5843 +51401TIP3 OH264265 2.251 4.392 12.360 0.5338 -0.1723 0.2522 +51401TIP3 H164266 2.157 4.372 12.354 0.1262 1.3848 0.8629 +51401TIP3 H264267 2.258 4.450 12.435 2.2033 -1.2995 1.0151 +51402TIP3 OH264268 2.608 4.803 12.239 0.5520 0.2995 0.0012 +51402TIP3 H164269 2.665 4.726 12.243 0.7088 0.4568 3.0495 +51402TIP3 H264270 2.520 4.766 12.242 0.6005 0.1971 0.2108 +51403TIP3 OH264271 6.141 4.046 14.866 -0.1296 0.5113 -0.1072 +51403TIP3 H164272 6.116 4.031 14.775 -0.9979 2.6575 -0.2633 +51403TIP3 H264273 6.235 4.058 14.864 0.3154 -2.2718 -0.2633 +51404TIP3 OH264274 10.445 6.896 11.188 0.3909 -0.1505 -0.1641 +51404TIP3 H164275 10.498 6.880 11.266 -1.2091 -0.6797 0.8582 +51404TIP3 H264276 10.451 6.815 11.138 -1.0595 -0.9966 0.9651 +51405TIP3 OH264277 7.115 9.050 10.388 0.1666 -0.3315 0.2590 +51405TIP3 H164278 7.133 8.998 10.309 -1.1456 -1.4115 0.6309 +51405TIP3 H264279 7.075 8.988 10.449 0.0684 0.7626 1.3388 +51406TIP3 OH264280 3.779 3.268 13.486 -0.5767 -0.8639 -0.2547 +51406TIP3 H164281 3.715 3.331 13.519 0.4485 -0.7084 1.5679 +51406TIP3 H264282 3.858 3.321 13.469 -0.4458 -1.2898 -1.0249 +51407TIP3 OH264283 10.512 2.821 9.105 -0.0826 0.8156 -0.2348 +51407TIP3 H164284 10.500 2.891 9.041 -3.3331 1.0379 0.4381 +51407TIP3 H264285 10.532 2.743 9.052 -1.1879 1.2941 -1.4008 +51408TIP3 OH264286 5.251 0.463 8.769 -0.1387 -0.2072 0.6459 +51408TIP3 H164287 5.181 0.527 8.769 1.5640 1.9105 -2.2744 +51408TIP3 H264288 5.313 0.494 8.835 -0.0382 0.2811 0.3226 +51409TIP3 OH264289 2.163 6.976 7.973 0.4354 -0.3423 -0.2461 +51409TIP3 H164290 2.245 7.010 7.937 0.5703 0.1561 0.5063 +51409TIP3 H264291 2.129 6.918 7.905 -0.3701 2.1459 -2.1064 +51410TIP3 OH264292 2.174 6.174 10.227 0.1913 -0.1833 -0.6109 +51410TIP3 H164293 2.152 6.261 10.260 -1.2508 -1.2936 1.5559 +51410TIP3 H264294 2.260 6.156 10.264 0.3358 0.1623 -0.7712 +51411TIP3 OH264295 0.119 8.714 11.889 -0.0140 0.1252 -0.1755 +51411TIP3 H164296 0.082 8.626 11.901 1.5132 -0.4391 0.7452 +51411TIP3 H264297 0.055 8.760 11.835 -1.4091 -1.1882 0.2712 +51412TIP3 OH264298 10.842 0.561 14.329 -0.0108 -0.3215 -0.6325 +51412TIP3 H164299 10.872 0.651 14.314 0.5940 -0.3998 0.0200 +51412TIP3 H264300 10.912 0.521 14.381 -0.3590 -1.1173 -0.7585 +51413TIP3 OH264301 10.917 5.506 8.911 -0.3943 -0.0524 -0.2658 +51413TIP3 H164302 10.873 5.540 8.833 1.5969 0.2053 -1.3563 +51413TIP3 H264303 10.929 5.412 8.892 0.7264 0.1441 -0.6426 +51414TIP3 OH264304 3.813 0.153 10.390 0.0101 -0.2019 0.0178 +51414TIP3 H164305 3.748 0.214 10.354 -0.1824 0.1206 0.8779 +51414TIP3 H264306 3.761 0.082 10.427 0.0998 0.3358 1.2214 +51415TIP3 OH264307 3.881 6.860 10.406 0.8413 0.0254 0.1552 +51415TIP3 H164308 3.912 6.775 10.435 1.0706 0.3215 0.7976 +51415TIP3 H264309 3.958 6.903 10.370 0.2264 -1.0199 -2.6560 +51416TIP3 OH264310 5.404 2.415 10.619 0.0876 -0.0790 -0.2502 +51416TIP3 H164311 5.390 2.322 10.601 -2.4323 0.1818 0.0472 +51416TIP3 H264312 5.451 2.417 10.703 0.3411 -1.0528 -0.3600 +51417TIP3 OH264313 7.586 4.333 13.923 -0.4777 -0.0841 0.6722 +51417TIP3 H164314 7.583 4.407 13.862 -0.5688 -1.7043 -1.3790 +51417TIP3 H264315 7.570 4.373 14.009 -0.4682 2.2690 -0.3317 +51418TIP3 OH264316 1.513 9.306 8.831 -0.6296 -0.6951 0.0376 +51418TIP3 H164317 1.544 9.357 8.756 -0.9184 -0.6249 -0.0350 +51418TIP3 H264318 1.577 9.235 8.839 -0.1351 -0.2305 0.2443 +51419TIP3 OH264319 4.041 10.725 14.793 -0.0501 0.1259 0.1655 +51419TIP3 H164320 4.096 10.729 14.714 -0.4074 2.8546 -0.0438 +51419TIP3 H264321 4.104 10.725 14.865 0.2793 -2.3886 -0.0360 +51420TIP3 OH264322 5.772 7.911 14.382 0.1831 0.3058 -0.1865 +51420TIP3 H164323 5.852 7.929 14.430 -0.0267 -0.1199 0.3355 +51420TIP3 H264324 5.801 7.866 14.303 0.4410 -0.2113 0.1887 +51421TIP3 OH264325 8.699 8.933 8.198 -0.0338 0.5703 -0.4466 +51421TIP3 H164326 8.783 8.976 8.213 0.3514 -0.6636 1.3305 +51421TIP3 H264327 8.639 9.004 8.174 0.9994 1.8055 0.4748 +51422TIP3 OH264328 9.026 3.440 8.495 0.1474 0.0654 0.1760 +51422TIP3 H164329 8.959 3.423 8.561 -1.1459 3.1167 -0.1709 +51422TIP3 H264330 9.049 3.532 8.508 2.4971 -0.2359 -1.3370 +51423TIP3 OH264331 1.402 7.053 10.763 -0.3237 0.2012 0.5057 +51423TIP3 H164332 1.367 7.142 10.769 -0.5749 0.1505 -0.0956 +51423TIP3 H264333 1.470 7.058 10.696 -2.1350 -0.5800 -1.5055 +51424TIP3 OH264334 7.261 9.904 12.696 -0.4510 0.6930 0.6507 +51424TIP3 H164335 7.310 9.983 12.676 -0.9727 0.7986 -0.2464 +51424TIP3 H264336 7.325 9.833 12.685 -0.5920 0.7844 -0.9974 +51425TIP3 OH264337 7.832 7.449 9.844 0.0577 -0.2078 0.1733 +51425TIP3 H164338 7.766 7.465 9.911 1.9602 -0.7496 2.2690 +51425TIP3 H264339 7.812 7.512 9.775 -0.9730 1.5221 1.9794 +51426TIP3 OH264340 6.977 9.246 8.566 -0.4166 0.6285 -0.0534 +51426TIP3 H164341 6.919 9.305 8.518 0.0660 0.0812 -1.3626 +51426TIP3 H264342 7.047 9.225 8.504 0.2693 -0.0723 0.9148 +51427TIP3 OH264343 4.895 11.101 13.672 0.1030 0.6798 0.3279 +51427TIP3 H164344 4.853 11.177 13.633 -3.0312 -1.3452 -0.5982 +51427TIP3 H264345 4.838 11.028 13.651 2.9148 -1.9969 1.1831 +51428TIP3 OH264346 11.329 3.032 10.498 -0.1430 -0.1993 -0.3463 +51428TIP3 H164347 11.312 3.070 10.584 0.3552 0.9721 -0.7454 +51428TIP3 H264348 11.303 2.940 10.506 0.2895 -0.2106 1.1712 +51429TIP3 OH264349 4.534 3.877 8.559 0.4787 0.1721 -0.5331 +51429TIP3 H164350 4.544 3.903 8.467 -1.4776 -0.5222 -0.9930 +51429TIP3 H264351 4.585 3.942 8.608 0.6140 1.2529 -2.0250 +51430TIP3 OH264352 10.610 4.590 9.148 0.1922 -0.1850 -0.6688 +51430TIP3 H164353 10.628 4.579 9.241 -2.5615 -1.7860 -0.1996 +51430TIP3 H264354 10.615 4.502 9.112 -0.5423 0.1426 -1.6165 +51431TIP3 OH264355 7.319 10.792 8.695 -0.4173 -0.1015 0.4385 +51431TIP3 H164356 7.307 10.866 8.636 0.2972 0.5307 1.0589 +51431TIP3 H264357 7.380 10.734 8.649 -1.8216 -0.8690 -0.5283 +51432TIP3 OH264358 1.529 9.521 13.859 0.2488 0.4605 0.1654 +51432TIP3 H164359 1.503 9.532 13.768 -0.7723 -0.9406 0.2627 +51432TIP3 H264360 1.592 9.448 13.858 -1.4713 -1.1078 0.8084 +51433TIP3 OH264361 11.047 6.435 10.717 -0.3208 0.6348 -0.2121 +51433TIP3 H164362 10.958 6.407 10.694 -0.5964 0.9160 0.4562 +51433TIP3 H264363 11.090 6.356 10.748 0.5221 -0.0683 -2.9263 +51434TIP3 OH264364 3.384 8.517 13.237 0.6145 -0.5225 -0.0949 +51434TIP3 H164365 3.379 8.426 13.266 1.0392 -0.5926 -0.2382 +51434TIP3 H264366 3.414 8.565 13.315 -0.3466 -0.3822 0.2091 +51435TIP3 OH264367 3.091 10.154 13.371 -0.4758 0.1559 -0.4383 +51435TIP3 H164368 3.153 10.175 13.301 -0.4300 -1.3184 -0.8874 +51435TIP3 H264369 3.061 10.065 13.349 -1.9116 0.4181 0.3792 +51436TIP3 OH264370 0.324 1.073 14.379 0.1796 -0.5483 0.1441 +51436TIP3 H164371 0.244 1.046 14.333 1.3793 -2.2969 -1.0454 +51436TIP3 H264372 0.323 1.021 14.460 -0.2255 -0.0429 0.4667 +51437TIP3 OH264373 1.961 1.701 9.544 -0.1180 -0.5653 0.4675 +51437TIP3 H164374 1.974 1.662 9.630 -0.4649 -0.3064 0.6377 +51437TIP3 H264375 1.961 1.795 9.560 0.3176 -0.4973 0.1141 +51438TIP3 OH264376 1.828 8.423 11.458 -0.4916 -0.1109 -0.6974 +51438TIP3 H164377 1.909 8.378 11.482 -0.6435 -1.4979 -2.6387 +51438TIP3 H264378 1.786 8.442 11.542 -0.0716 -2.9851 0.2704 +51439TIP3 OH264379 11.508 6.877 12.921 -0.5240 0.1948 0.2758 +51439TIP3 H164380 11.482 6.885 12.829 -0.6085 -0.1084 0.2728 +51439TIP3 H264381 11.589 6.927 12.928 0.6574 -1.5398 -0.4541 +51440TIP3 OH264382 8.740 8.797 12.470 0.7792 0.1562 0.0249 +51440TIP3 H164383 8.773 8.881 12.439 1.0668 0.1992 0.4246 +51440TIP3 H264384 8.759 8.798 12.564 -0.7337 0.3498 0.3561 +51441TIP3 OH264385 1.142 8.835 12.146 -0.0857 -0.2591 0.1357 +51441TIP3 H164386 1.178 8.898 12.208 -1.8023 0.5719 0.3498 +51441TIP3 H264387 1.204 8.835 12.074 0.3766 1.0767 0.4921 +51442TIP3 OH264388 8.843 1.141 14.477 0.0485 0.6577 -0.2568 +51442TIP3 H164389 8.923 1.154 14.427 0.3844 -1.1603 -0.2380 +51442TIP3 H264390 8.871 1.105 14.560 -0.8227 -1.0832 -0.6661 +51443TIP3 OH264391 7.569 7.060 9.704 0.0089 0.1156 0.4793 +51443TIP3 H164392 7.539 7.003 9.776 -0.2084 2.8305 2.7206 +51443TIP3 H264393 7.495 7.119 9.688 0.8489 0.9484 -0.4567 +51444TIP3 OH264394 1.333 2.610 7.421 0.6869 0.0108 0.1469 +51444TIP3 H164395 1.257 2.668 7.410 0.4585 -0.2603 0.3021 +51444TIP3 H264396 1.336 2.559 7.340 1.0538 0.4270 -0.1104 +51445TIP3 OH264397 4.682 5.505 11.861 0.3251 0.2646 0.2616 +51445TIP3 H164398 4.742 5.434 11.885 -1.6779 -2.1469 -1.3225 +51445TIP3 H264399 4.597 5.462 11.852 -0.5970 2.3928 -2.9612 +51446TIP3 OH264400 10.889 9.382 11.517 0.1985 0.2761 -0.3321 +51446TIP3 H164401 10.811 9.330 11.534 -0.3024 1.1399 0.0910 +51446TIP3 H264402 10.895 9.386 11.421 -0.6270 0.6928 -0.3772 +51447TIP3 OH264403 2.407 0.466 8.800 0.2652 0.2043 0.2707 +51447TIP3 H164404 2.420 0.402 8.730 1.8734 -0.5914 1.2463 +51447TIP3 H264405 2.331 0.432 8.849 0.5362 -0.4723 0.2392 +51448TIP3 OH264406 2.098 4.940 13.392 -0.0063 -0.7121 -0.2708 +51448TIP3 H164407 2.095 4.881 13.468 2.7394 -0.6982 -0.0330 +51448TIP3 H264408 2.177 4.913 13.344 1.2326 2.5008 -0.3007 +51449TIP3 OH264409 3.103 7.103 11.814 0.2086 -0.6276 -0.0020 +51449TIP3 H164410 3.041 7.176 11.822 0.6515 -0.3987 1.7786 +51449TIP3 H264411 3.086 7.067 11.727 -2.2717 -0.4318 0.3211 +51450TIP3 OH264412 0.162 5.260 8.968 0.1506 1.1356 0.3956 +51450TIP3 H164413 0.158 5.175 9.012 -1.5468 0.8743 -0.1960 +51450TIP3 H264414 0.093 5.312 9.010 0.6271 1.9510 0.1910 +51451TIP3 OH264415 11.516 11.153 9.023 0.2718 0.2215 0.6842 +51451TIP3 H164416 11.568 11.072 9.024 1.1450 0.6894 -1.6943 +51451TIP3 H264417 11.563 11.212 9.083 1.8152 0.2104 -0.4593 +51452TIP3 OH264418 7.158 3.013 12.502 0.3743 -0.2944 0.1685 +51452TIP3 H164419 7.210 3.074 12.555 -0.4211 1.4094 -0.9226 +51452TIP3 H264420 7.116 2.955 12.566 2.3838 -0.7349 1.1446 +51453TIP3 OH264421 0.073 8.131 13.594 -0.1281 0.0498 0.1949 +51453TIP3 H164422 0.167 8.144 13.582 -0.5147 1.6761 -1.4992 +51453TIP3 H264423 0.066 8.063 13.662 2.2591 -1.6939 -1.1682 +51454TIP3 OH264424 9.632 10.492 12.834 -0.3323 -0.5731 0.2914 +51454TIP3 H164425 9.658 10.415 12.783 1.2602 1.6682 -2.6122 +51454TIP3 H264426 9.702 10.501 12.900 -0.2672 -1.3064 0.3359 +51455TIP3 OH264427 9.181 11.456 10.995 -0.6747 -0.4468 -0.1333 +51455TIP3 H164428 9.118 11.478 10.928 -3.3325 -1.4204 1.8650 +51455TIP3 H264429 9.193 11.361 10.987 0.7016 -0.2567 -0.5799 +51456TIP3 OH264430 10.244 4.674 11.821 -0.0655 0.0414 -0.2582 +51456TIP3 H164431 10.175 4.733 11.853 -0.7805 -0.6510 -0.4744 +51456TIP3 H264432 10.231 4.593 11.871 -0.1630 -0.4936 -1.1235 +51457TIP3 OH264433 5.902 10.451 9.733 -0.2088 0.1640 -0.5295 +51457TIP3 H164434 5.954 10.393 9.678 0.7964 1.4093 -0.9488 +51457TIP3 H264435 5.945 10.449 9.819 -0.7110 -0.3834 -0.2799 +51458TIP3 OH264436 6.351 2.017 14.548 0.1117 0.6858 -0.0029 +51458TIP3 H164437 6.277 1.965 14.517 -0.9556 0.5988 2.4250 +51458TIP3 H264438 6.344 2.100 14.500 -1.1046 0.3965 -0.3675 +51459TIP3 OH264439 2.603 4.227 13.648 -0.4541 0.6121 0.1260 +51459TIP3 H164440 2.681 4.200 13.599 -0.9560 0.6994 -0.7383 +51459TIP3 H264441 2.636 4.287 13.715 0.2890 0.2028 0.1351 +51460TIP3 OH264442 5.617 8.887 8.202 -0.0711 -0.0641 -0.1364 +51460TIP3 H164443 5.530 8.862 8.233 0.3178 -0.3758 0.7284 +51460TIP3 H264444 5.614 8.871 8.108 -0.6380 -1.0053 0.0300 +51461TIP3 OH264445 5.249 1.475 14.018 -0.0946 0.3455 -0.4149 +51461TIP3 H164446 5.232 1.436 14.103 -0.0696 -0.0779 -0.6034 +51461TIP3 H264447 5.305 1.412 13.973 1.1789 1.2524 -0.1703 +51462TIP3 OH264448 2.098 9.751 10.710 0.1052 -0.4313 0.4258 +51462TIP3 H164449 2.049 9.708 10.639 -0.0336 -0.2386 0.4034 +51462TIP3 H264450 2.146 9.680 10.752 -0.4516 -0.6773 0.6604 +51463TIP3 OH264451 8.038 8.546 10.872 -0.1678 -0.0478 -0.2372 +51463TIP3 H164452 8.019 8.518 10.961 0.4818 0.7096 0.1532 +51463TIP3 H264453 7.956 8.585 10.841 0.2917 2.0627 0.9882 +51464TIP3 OH264454 7.884 3.583 13.881 -0.0856 -0.2128 0.3787 +51464TIP3 H164455 7.962 3.527 13.890 0.7643 0.8983 0.2402 +51464TIP3 H264456 7.918 3.672 13.890 -1.5739 0.2528 1.7348 +51465TIP3 OH264457 3.156 9.223 11.549 0.2010 -0.3439 0.2814 +51465TIP3 H164458 3.138 9.283 11.621 -1.5444 -0.5745 0.0767 +51465TIP3 H264459 3.250 9.203 11.558 0.4849 1.2016 1.2464 +51466TIP3 OH264460 5.880 3.147 12.036 0.2853 0.1496 1.1979 +51466TIP3 H164461 5.960 3.154 12.088 0.2907 -0.3609 1.2670 +51466TIP3 H264462 5.829 3.224 12.060 0.1674 -0.2123 2.1702 +51467TIP3 OH264463 7.457 11.034 11.298 -0.5992 -0.0723 -0.2177 +51467TIP3 H164464 7.502 10.975 11.358 -0.2786 -1.5873 -1.8511 +51467TIP3 H264465 7.526 11.093 11.267 -0.4024 -0.3548 -0.3249 +51468TIP3 OH264466 0.703 10.713 8.636 0.7925 0.1067 0.3171 +51468TIP3 H164467 0.679 10.620 8.637 0.5351 0.1613 -0.5665 +51468TIP3 H264468 0.624 10.759 8.664 0.4374 0.1580 -0.7496 +51469TIP3 OH264469 11.160 10.426 8.879 0.5863 -0.1858 0.8521 +51469TIP3 H164470 11.095 10.375 8.830 -0.5229 -0.1068 2.1637 +51469TIP3 H264471 11.215 10.466 8.812 0.3578 -1.6529 -0.2494 +51470TIP3 OH264472 0.027 8.454 11.925 0.0146 0.8904 0.7812 +51470TIP3 H164473 0.042 8.399 11.848 0.0269 1.3062 0.4814 +51470TIP3 H264474 0.062 8.403 11.998 0.0842 0.5289 0.4999 +51471TIP3 OH264475 6.388 6.198 14.706 -0.2235 0.2545 -0.3837 +51471TIP3 H164476 6.330 6.203 14.630 0.0906 0.3676 -0.6194 +51471TIP3 H264477 6.475 6.215 14.671 -0.2785 2.1716 0.2648 +51472TIP3 OH264478 1.884 10.121 13.873 -0.1733 0.2500 -0.3928 +51472TIP3 H164479 1.961 10.087 13.827 -1.1742 0.0324 -1.9581 +51472TIP3 H264480 1.912 10.207 13.906 0.0415 1.3157 -3.0903 +51473TIP3 OH264481 8.055 9.098 9.116 -0.1013 0.7310 -0.0125 +51473TIP3 H164482 8.007 9.104 9.199 0.7665 1.9097 0.4379 +51473TIP3 H264483 8.127 9.037 9.135 -1.3289 -1.0151 -0.6783 +51474TIP3 OH264484 3.668 9.300 12.476 -0.1983 0.7861 -0.0968 +51474TIP3 H164485 3.579 9.334 12.486 -0.1835 0.3155 2.0948 +51474TIP3 H264486 3.721 9.352 12.537 0.8793 0.4569 -0.7133 +51475TIP3 OH264487 1.957 7.188 13.527 0.3349 0.6355 -0.0214 +51475TIP3 H164488 1.989 7.242 13.455 -1.7068 0.0071 -1.5074 +51475TIP3 H264489 1.891 7.243 13.570 -0.1097 0.1708 -0.1018 +51476TIP3 OH264490 0.890 1.545 9.472 0.5881 -0.4412 -0.3017 +51476TIP3 H164491 0.908 1.612 9.405 -0.4309 -1.0399 -1.2064 +51476TIP3 H264492 0.966 1.487 9.469 2.0461 1.2747 1.3080 +51477TIP3 OH264493 10.718 8.023 9.657 0.1012 0.1247 -0.1577 +51477TIP3 H164494 10.644 7.965 9.677 0.8811 -1.2369 -1.0738 +51477TIP3 H264495 10.755 8.043 9.743 -0.7796 0.0847 0.2505 +51478TIP3 OH264496 8.352 10.888 10.432 -0.1458 0.1632 -0.0909 +51478TIP3 H164497 8.381 10.903 10.522 -0.8276 -2.4265 0.6533 +51478TIP3 H264498 8.262 10.922 10.431 -0.6128 -0.9653 0.6540 +51479TIP3 OH264499 2.128 10.079 12.458 -0.4117 0.3748 -0.3146 +51479TIP3 H164500 2.044 10.034 12.461 -0.0550 -0.2737 0.4609 +51479TIP3 H264501 2.192 10.008 12.447 0.2313 0.5705 1.7388 +51480TIP3 OH264502 8.910 0.984 10.665 0.3969 -0.2062 -0.4123 +51480TIP3 H164503 8.969 0.908 10.667 -0.7878 -1.2078 -1.6600 +51480TIP3 H264504 8.843 0.963 10.730 0.0429 -0.2629 -0.7902 +51481TIP3 OH264505 9.200 8.288 9.379 -0.1537 -0.3575 -0.1747 +51481TIP3 H164506 9.253 8.309 9.302 -0.6748 2.2620 0.0952 +51481TIP3 H264507 9.220 8.356 9.442 -0.7445 -1.6954 1.5406 +51482TIP3 OH264508 7.482 10.904 14.905 0.2934 -0.0133 -0.7950 +51482TIP3 H164509 7.544 10.974 14.889 0.8598 -0.4372 -0.4904 +51482TIP3 H264510 7.439 10.927 14.988 -0.2967 0.5143 -1.2395 +51483TIP3 OH264511 5.289 7.803 9.220 -0.0417 0.2496 -0.2843 +51483TIP3 H164512 5.339 7.884 9.226 1.2712 -0.5934 0.9136 +51483TIP3 H264513 5.356 7.734 9.217 -1.1039 -0.9029 1.0380 +51484TIP3 OH264514 1.110 6.265 10.382 -0.1788 -0.0726 -0.1322 +51484TIP3 H164515 1.024 6.259 10.340 -0.2367 0.8717 -0.1654 +51484TIP3 H264516 1.089 6.281 10.475 -0.0666 1.7368 -0.3794 +51485TIP3 OH264517 0.624 11.126 12.524 -0.1599 0.4003 -0.0216 +51485TIP3 H164518 0.589 11.126 12.613 0.9634 -1.5895 0.4776 +51485TIP3 H264519 0.626 11.034 12.499 -1.1672 0.9532 -2.4413 +51486TIP3 OH264520 1.816 8.313 10.521 0.4002 -0.2858 -0.2301 +51486TIP3 H164521 1.859 8.396 10.541 0.3396 0.0889 -1.5096 +51486TIP3 H264522 1.777 8.285 10.604 1.0515 0.5860 0.3868 +51487TIP3 OH264523 2.244 9.630 11.051 0.5265 -0.6043 -0.2262 +51487TIP3 H164524 2.188 9.560 11.085 0.3558 0.3902 1.6738 +51487TIP3 H264525 2.183 9.702 11.032 0.9630 -0.1044 0.2357 +51488TIP3 OH264526 4.090 4.118 10.986 0.6651 -0.0601 0.3532 +51488TIP3 H164527 4.058 4.178 10.918 -0.0746 0.9321 1.5474 +51488TIP3 H264528 4.115 4.039 10.938 -1.4187 -0.0180 -0.9073 +51489TIP3 OH264529 10.554 9.746 14.617 0.1347 -0.3997 -0.6912 +51489TIP3 H164530 10.486 9.737 14.551 -0.9503 -0.1551 0.3561 +51489TIP3 H264531 10.514 9.711 14.698 -0.0294 2.8036 0.7556 +51490TIP3 OH264532 4.820 0.428 12.166 -0.0482 0.0658 -0.4527 +51490TIP3 H164533 4.738 0.392 12.133 0.0977 0.4214 -1.2097 +51490TIP3 H264534 4.863 0.354 12.209 -0.3812 -0.3231 -0.7819 +51491TIP3 OH264535 7.625 8.771 13.414 -0.4607 -0.1998 0.0639 +51491TIP3 H164536 7.694 8.705 13.421 1.9904 2.3145 2.0669 +51491TIP3 H264537 7.658 8.832 13.347 -0.6939 1.0023 1.0039 +51492TIP3 OH264538 2.921 9.059 11.627 0.0453 -0.6107 -0.0644 +51492TIP3 H164539 2.833 9.082 11.596 0.0171 -1.8734 -1.0159 +51492TIP3 H264540 2.978 9.123 11.584 -0.3457 -0.1325 0.1123 +51493TIP3 OH264541 0.374 1.645 8.131 -0.1570 -0.5952 0.3129 +51493TIP3 H164542 0.452 1.633 8.186 -1.6887 -3.6400 2.0788 +51493TIP3 H264543 0.316 1.700 8.184 0.8765 2.1943 -1.2553 +51494TIP3 OH264544 1.522 7.056 14.580 0.2327 0.0934 -0.0279 +51494TIP3 H164545 1.603 7.107 14.586 0.6709 -0.7438 2.8382 +51494TIP3 H264546 1.458 7.118 14.545 1.5923 1.4730 -0.1994 +51495TIP3 OH264547 2.852 8.668 12.861 -0.5821 -0.7233 0.4188 +51495TIP3 H164548 2.846 8.710 12.776 2.2003 -0.0964 0.4327 +51495TIP3 H264549 2.815 8.581 12.849 -1.1630 -0.2788 -1.1350 +51496TIP3 OH264550 10.734 9.945 12.252 0.2247 0.0930 -0.0217 +51496TIP3 H164551 10.763 9.960 12.342 -0.6501 0.0728 0.2751 +51496TIP3 H264552 10.814 9.942 12.201 0.8001 -0.7414 0.8830 +51497TIP3 OH264553 0.404 5.775 14.153 -0.0871 0.1292 0.3918 +51497TIP3 H164554 0.452 5.830 14.091 -1.0903 0.0063 -0.5278 +51497TIP3 H264555 0.412 5.687 14.117 -0.1427 -0.0374 0.7877 +51498TIP3 OH264556 9.435 2.936 8.832 0.1135 0.3145 0.0977 +51498TIP3 H164557 9.497 2.924 8.760 -1.3703 0.9469 -1.3546 +51498TIP3 H264558 9.479 2.897 8.908 1.3198 -1.3198 -1.3476 +51499TIP3 OH264559 4.776 11.464 8.643 0.2510 -0.0553 -0.3621 +51499TIP3 H164560 4.704 11.486 8.583 -0.4614 3.2198 1.4263 +51499TIP3 H264561 4.734 11.415 8.714 0.5437 -1.3347 -1.0400 +51500TIP3 OH264562 1.706 0.750 9.405 0.0841 -0.6223 -0.4418 +51500TIP3 H164563 1.749 0.665 9.399 2.8500 0.4321 1.7596 +51500TIP3 H264564 1.662 0.749 9.490 -1.0397 -0.2857 -0.9983 +51501TIP3 OH264565 8.232 10.162 10.432 0.1520 0.3476 0.3814 +51501TIP3 H164566 8.316 10.199 10.406 -0.4015 0.2577 -1.7691 +51501TIP3 H264567 8.171 10.237 10.432 0.2213 0.4419 2.0768 +51502TIP3 OH264568 4.854 1.100 10.126 -0.5654 -0.3509 -0.0678 +51502TIP3 H164569 4.819 1.015 10.153 -0.2124 -1.3456 -2.4833 +51502TIP3 H264570 4.949 1.092 10.138 -0.6503 0.3197 1.2081 +51503TIP3 OH264571 8.015 2.673 14.844 -0.1915 -0.7661 0.0286 +51503TIP3 H164572 7.936 2.625 14.868 -0.2820 -1.1174 -0.9081 +51503TIP3 H264573 8.076 2.606 14.814 -1.5775 -0.2664 -4.8937 +51504TIP3 OH264574 3.554 8.351 13.070 0.3136 -0.6012 -0.1486 +51504TIP3 H164575 3.619 8.407 13.027 0.2204 -1.4919 -1.5268 +51504TIP3 H264576 3.496 8.411 13.117 1.8944 0.2372 0.8022 +51505TIP3 OH264577 6.559 0.174 9.620 -0.1354 0.0670 0.0085 +51505TIP3 H164578 6.547 0.079 9.618 1.1694 -0.1036 -1.3879 +51505TIP3 H264579 6.540 0.203 9.530 4.3971 0.3880 -1.0688 +51506TIP3 OH264580 3.929 10.029 13.282 0.5782 0.9664 0.1354 +51506TIP3 H164581 3.889 9.961 13.336 -1.4945 1.2499 -0.9677 +51506TIP3 H264582 3.953 10.098 13.344 -2.0205 1.4205 0.7637 +51507TIP3 OH264583 4.835 9.409 13.743 -0.1886 0.0179 0.3185 +51507TIP3 H164584 4.844 9.503 13.753 1.6708 -0.0689 -0.2033 +51507TIP3 H264585 4.874 9.372 13.822 0.5801 -0.3355 -0.2175 +51508TIP3 OH264586 10.124 8.698 8.483 0.6501 0.3151 0.1592 +51508TIP3 H164587 10.067 8.748 8.541 1.2303 -0.1733 1.1757 +51508TIP3 H264588 10.167 8.764 8.429 1.0994 0.8952 1.1972 +51509TIP3 OH264589 6.384 2.233 9.235 -0.3172 0.1519 0.3156 +51509TIP3 H164590 6.364 2.150 9.278 -1.8863 1.1119 1.5663 +51509TIP3 H264591 6.470 2.258 9.270 1.1321 -1.8103 -1.5740 +51510TIP3 OH264592 2.140 6.780 8.784 -0.0009 -0.3221 0.2922 +51510TIP3 H164593 2.124 6.707 8.724 2.6106 -1.7590 1.1921 +51510TIP3 H264594 2.070 6.773 8.849 -0.0038 -1.8576 0.1669 +51511TIP3 OH264595 2.839 2.645 13.002 -0.6221 -0.2955 -0.0586 +51511TIP3 H164596 2.806 2.734 13.015 -2.1993 -0.8733 0.1132 +51511TIP3 H264597 2.797 2.615 12.922 -0.3824 -1.0277 0.0864 +51512TIP3 OH264598 5.525 9.293 13.042 -0.0966 -0.0812 0.3816 +51512TIP3 H164599 5.548 9.371 13.092 -0.2860 -0.8871 1.7840 +51512TIP3 H264600 5.538 9.318 12.950 -0.3984 1.6632 0.7813 +51513TIP3 OH264601 6.867 8.539 15.382 0.5407 -0.0236 0.4946 +51513TIP3 H164602 6.776 8.511 15.396 0.4610 -0.4572 -0.7083 +51513TIP3 H264603 6.901 8.477 15.317 0.8894 1.6736 -1.0199 +51514TIP3 OH264604 11.516 10.694 12.895 -0.0639 -0.0137 -0.2348 +51514TIP3 H164605 11.450 10.699 12.826 -0.1959 -0.2717 -0.1304 +51514TIP3 H264606 11.523 10.783 12.929 0.2571 0.1948 -0.8143 +51515TIP3 OH264607 9.486 5.188 13.658 -0.2674 0.2797 -0.3130 +51515TIP3 H164608 9.394 5.213 13.664 -0.5108 -0.8389 0.9934 +51515TIP3 H264609 9.497 5.157 13.568 -0.7294 1.9798 -0.9897 +51516TIP3 OH264610 5.252 0.449 10.340 -0.2691 0.1728 -0.1872 +51516TIP3 H164611 5.175 0.417 10.294 1.1991 -2.7323 -0.8391 +51516TIP3 H264612 5.222 0.460 10.431 -1.7718 0.4679 -0.6926 +51517TIP3 OH264613 0.866 8.242 14.452 0.1458 -0.2979 -0.3964 +51517TIP3 H164614 0.920 8.191 14.512 -1.4639 -1.4433 0.1454 +51517TIP3 H264615 0.821 8.306 14.508 0.5110 0.3008 -0.7695 +51518TIP3 OH264616 1.128 5.123 8.270 -0.0231 -0.4635 0.3867 +51518TIP3 H164617 1.046 5.087 8.305 0.7907 -0.6164 2.2949 +51518TIP3 H264618 1.156 5.186 8.336 0.7910 0.4935 -0.8335 +51519TIP3 OH264619 6.628 6.043 8.868 -0.1752 -0.3938 0.4400 +51519TIP3 H164620 6.644 6.013 8.779 -1.5962 0.1065 -0.0122 +51519TIP3 H264621 6.680 6.123 8.875 -1.1371 0.3403 -0.4442 +51520TIP3 OH264622 1.086 6.872 14.256 -0.1604 0.3458 0.3666 +51520TIP3 H164623 1.151 6.940 14.274 1.5004 -1.2475 0.6943 +51520TIP3 H264624 1.006 6.920 14.235 1.8320 2.5607 -3.2953 +51521TIP3 OH264625 5.523 4.979 14.612 0.2583 -0.2224 -0.2953 +51521TIP3 H164626 5.553 4.943 14.529 1.9109 -0.4646 0.3861 +51521TIP3 H264627 5.603 4.997 14.662 -0.6629 0.6846 0.9342 +51522TIP3 OH264628 8.888 6.723 9.385 -0.3748 -0.6708 0.0529 +51522TIP3 H164629 8.861 6.634 9.363 0.5238 -1.2508 1.1469 +51522TIP3 H264630 8.860 6.734 9.476 -2.3776 0.9721 -0.6752 +51523TIP3 OH264631 1.271 6.304 14.970 -0.1354 -0.4768 0.1991 +51523TIP3 H164632 1.301 6.367 14.904 -1.7329 -0.2988 -0.4058 +51523TIP3 H264633 1.212 6.246 14.922 -0.3635 -1.0996 1.2102 +51524TIP3 OH264634 7.891 8.169 12.044 0.3700 -0.0303 0.1150 +51524TIP3 H164635 7.810 8.128 12.073 0.8377 -1.3220 -0.3245 +51524TIP3 H264636 7.947 8.172 12.122 0.6811 -1.1340 -0.0479 +51525TIP3 OH264637 6.864 5.424 13.697 -0.3195 0.0361 0.9862 +51525TIP3 H164638 6.809 5.347 13.713 -1.7287 0.3933 -1.5231 +51525TIP3 H264639 6.952 5.389 13.684 -0.8346 -1.1143 0.4535 +51526TIP3 OH264640 7.713 8.306 11.266 -0.2053 0.2322 0.3433 +51526TIP3 H164641 7.760 8.283 11.185 -0.2464 -0.0473 0.3995 +51526TIP3 H264642 7.682 8.395 11.251 0.5363 0.5112 0.3880 +51527TIP3 OH264643 2.603 10.597 9.552 -0.4656 0.0097 0.4000 +51527TIP3 H164644 2.603 10.621 9.645 -0.1255 -1.0236 0.6889 +51527TIP3 H264645 2.585 10.679 9.506 0.4096 0.7571 1.3270 +51528TIP3 OH264646 2.037 2.028 10.690 -0.1958 0.1803 0.1263 +51528TIP3 H164647 2.001 2.093 10.630 0.7547 -0.8564 -1.6468 +51528TIP3 H264648 1.961 1.993 10.735 -1.1927 -0.2850 -1.7958 +51529TIP3 OH264649 3.852 2.257 10.654 0.0111 -0.1891 0.2509 +51529TIP3 H164650 3.761 2.237 10.634 -0.1768 -0.3242 1.1703 +51529TIP3 H264651 3.902 2.186 10.614 -0.4366 -1.0313 1.1477 +51530TIP3 OH264652 8.446 8.644 14.430 -0.0158 -0.1742 -0.0895 +51530TIP3 H164653 8.422 8.702 14.358 3.5935 0.7443 -0.7119 +51530TIP3 H264654 8.456 8.558 14.390 1.7071 0.2803 -0.7186 +51531TIP3 OH264655 7.385 8.221 8.692 0.1086 0.6278 0.2126 +51531TIP3 H164656 7.384 8.281 8.617 1.0806 0.6569 0.2118 +51531TIP3 H264657 7.477 8.218 8.719 0.1936 -1.2953 -0.1450 +51532TIP3 OH264658 2.921 2.194 7.737 0.0969 0.0170 -0.2427 +51532TIP3 H164659 2.869 2.126 7.693 0.9646 -0.4026 -0.6484 +51532TIP3 H264660 3.010 2.181 7.703 0.3247 1.1928 -0.1204 +51533TIP3 OH264661 3.202 1.925 7.611 0.3943 -0.5077 -0.3133 +51533TIP3 H164662 3.136 1.885 7.554 0.4359 0.1944 -0.8752 +51533TIP3 H264663 3.222 2.009 7.568 -0.3013 0.5079 1.2670 +51534TIP3 OH264664 5.811 10.099 8.034 -0.7324 -0.0882 -0.2529 +51534TIP3 H164665 5.864 10.082 8.113 -2.3774 -0.1418 0.8939 +51534TIP3 H264666 5.812 10.016 7.986 1.7215 0.4443 -1.2411 +51535TIP3 OH264667 2.239 10.857 11.901 0.2801 0.1899 0.2504 +51535TIP3 H164668 2.247 10.773 11.947 0.4749 -0.0932 -0.2949 +51535TIP3 H264669 2.329 10.879 11.876 0.1290 0.1547 -0.3265 +51536TIP3 OH264670 6.249 0.920 10.481 0.0514 -0.0346 -0.4982 +51536TIP3 H164671 6.329 0.879 10.448 1.7505 2.4083 0.2898 +51536TIP3 H264672 6.280 0.994 10.533 -2.6320 -0.9554 2.7368 +51537TIP3 OH264673 0.877 2.810 8.946 -0.0374 0.4705 0.3234 +51537TIP3 H164674 0.813 2.791 8.878 1.0595 0.0389 -0.6265 +51537TIP3 H264675 0.885 2.906 8.945 1.3068 0.4062 -1.5049 +51538TIP3 OH264676 11.419 7.316 12.341 0.1448 0.0127 -0.4358 +51538TIP3 H164677 11.486 7.333 12.407 0.2821 -0.9164 -0.3233 +51538TIP3 H264678 11.365 7.395 12.340 -0.5653 -0.4028 1.6230 +51539TIP3 OH264679 10.807 1.816 7.635 0.2196 -0.7191 -0.0352 +51539TIP3 H164680 10.814 1.896 7.584 0.8480 -0.7190 0.0420 +51539TIP3 H264681 10.868 1.755 7.592 0.7511 -0.7180 0.7024 +51540TIP3 OH264682 2.057 7.552 8.990 -0.1075 0.6456 -0.1026 +51540TIP3 H164683 1.997 7.536 8.918 0.0222 -0.9578 0.1174 +51540TIP3 H264684 2.106 7.471 8.999 1.2228 1.4820 0.5490 +51541TIP3 OH264685 0.906 10.693 14.899 0.2838 0.4152 0.3871 +51541TIP3 H164686 0.912 10.643 14.817 1.2468 2.7957 -1.1068 +51541TIP3 H264687 0.861 10.634 14.960 -0.9245 -1.2837 -1.9816 +51542TIP3 OH264688 4.177 5.134 12.518 1.0106 -0.3278 -0.2125 +51542TIP3 H164689 4.126 5.211 12.492 1.3009 0.5836 1.7227 +51542TIP3 H264690 4.174 5.077 12.441 -2.5025 -0.1303 -0.3898 +51543TIP3 OH264691 10.451 5.521 13.940 0.1644 -0.4365 0.4324 +51543TIP3 H164692 10.494 5.446 13.982 2.2105 -0.4393 -1.4590 +51543TIP3 H264693 10.428 5.490 13.853 1.7973 1.2704 -0.6998 +51544TIP3 OH264694 4.337 0.849 12.168 -0.4661 -0.0100 -0.0462 +51544TIP3 H164695 4.245 0.845 12.196 -0.9581 -0.9671 -1.6240 +51544TIP3 H264696 4.336 0.906 12.091 0.0665 -0.7482 -0.6276 +51545TIP3 OH264697 9.539 0.551 9.886 0.2808 0.4208 0.0892 +51545TIP3 H164698 9.575 0.462 9.885 0.0737 0.3289 0.4795 +51545TIP3 H264699 9.596 0.599 9.946 0.4658 0.5852 -0.2152 +51546TIP3 OH264700 0.724 4.048 9.411 -0.3772 0.2575 0.0558 +51546TIP3 H164701 0.781 4.084 9.342 -2.1339 3.0102 -0.1245 +51546TIP3 H264702 0.781 4.039 9.487 1.1355 -0.8108 -1.1490 +51547TIP3 OH264703 4.626 2.600 11.780 -0.4908 -0.7013 -0.0678 +51547TIP3 H164704 4.715 2.564 11.775 -0.7841 -1.4468 -0.0781 +51547TIP3 H264705 4.586 2.556 11.855 -0.1295 1.3169 1.3978 +51548TIP3 OH264706 4.043 2.807 9.043 -0.4115 -0.1225 0.1618 +51548TIP3 H164707 4.127 2.761 9.038 -0.0649 0.4001 0.9595 +51548TIP3 H264708 4.005 2.777 9.125 -0.6829 0.1803 0.1473 +51549TIP3 OH264709 9.873 9.092 14.426 0.2529 -0.5554 0.5563 +51549TIP3 H164710 9.941 9.155 14.401 0.4172 -0.7563 0.4975 +51549TIP3 H264711 9.829 9.132 14.501 0.1736 -0.2411 0.3461 +51550TIP3 OH264712 2.179 3.194 8.238 0.3839 -0.1819 0.0908 +51550TIP3 H164713 2.244 3.159 8.298 1.1702 -0.1437 -0.7232 +51550TIP3 H264714 2.212 3.173 8.151 -1.1013 -0.9084 -0.3416 +51551TIP3 OH264715 5.847 0.081 10.309 0.2168 0.0157 0.4798 +51551TIP3 H164716 5.895 -0.001 10.319 -0.0167 -0.3950 -1.4505 +51551TIP3 H264717 5.909 0.141 10.268 -0.2385 0.1511 -0.0213 +51552TIP3 OH264718 11.412 0.912 13.657 -0.7770 0.0979 0.1899 +51552TIP3 H164719 11.459 0.982 13.611 -0.9102 1.9292 2.6385 +51552TIP3 H264720 11.371 0.861 13.587 0.5811 1.5354 -1.7797 +51553TIP3 OH264721 7.880 6.889 9.044 -0.1391 0.4721 -0.0149 +51553TIP3 H164722 7.815 6.890 8.974 -0.8060 -1.2249 0.5242 +51553TIP3 H264723 7.959 6.853 9.003 0.0117 1.1281 -0.3068 +51554TIP3 OH264724 10.080 10.590 11.193 0.1315 -0.0100 -0.2817 +51554TIP3 H164725 10.153 10.598 11.254 -0.4639 -0.5239 0.5213 +51554TIP3 H264726 10.053 10.680 11.177 0.4848 0.1442 -0.0270 +51555TIP3 OH264727 5.279 11.541 7.873 -0.1645 0.1640 0.2020 +51555TIP3 H164728 5.289 11.597 7.949 -0.7875 -1.5856 1.6416 +51555TIP3 H264729 5.187 11.514 7.874 -1.2800 3.0127 -3.3727 +51556TIP3 OH264730 4.799 3.869 14.908 0.1412 0.3691 0.5442 +51556TIP3 H164731 4.738 3.889 14.837 1.2818 -0.0345 -0.5844 +51556TIP3 H264732 4.875 3.925 14.890 0.6756 -0.1592 1.1239 +51557TIP3 OH264733 4.306 6.113 10.344 0.3129 0.0988 -0.3159 +51557TIP3 H164734 4.320 6.081 10.432 0.2124 -1.6855 -0.9115 +51557TIP3 H264735 4.383 6.167 10.325 0.3579 0.4597 0.8062 +51558TIP3 OH264736 1.421 2.155 10.273 0.2333 -0.7242 -0.5424 +51558TIP3 H164737 1.455 2.164 10.362 -0.0238 0.4571 -0.5529 +51558TIP3 H264738 1.343 2.210 10.272 0.0250 -1.0278 -1.3922 +51559TIP3 OH264739 0.224 10.005 14.000 -0.0896 0.3019 -0.3646 +51559TIP3 H164740 0.183 9.941 13.943 -0.5678 -0.2858 0.6136 +51559TIP3 H264741 0.314 9.974 14.011 -0.3310 -0.2315 0.1352 +51560TIP3 OH264742 8.669 8.489 11.191 -1.5340 0.2740 0.1365 +51560TIP3 H164743 8.590 8.543 11.187 -1.8470 -0.2434 -1.0919 +51560TIP3 H264744 8.651 8.426 11.261 -2.4677 -0.2141 -0.5291 +51561TIP3 OH264745 2.332 10.511 13.428 0.6004 -0.5304 -0.1498 +51561TIP3 H164746 2.241 10.481 13.435 0.3514 0.5286 4.8462 +51561TIP3 H264747 2.384 10.433 13.446 0.6916 -0.7523 -1.2617 +51562TIP3 OH264748 5.093 5.597 8.065 0.3057 0.0142 0.2011 +51562TIP3 H164749 5.037 5.635 7.998 -0.7201 -0.1932 0.9297 +51562TIP3 H264750 5.081 5.652 8.142 2.5612 1.1103 -0.1334 +51563TIP3 OH264751 10.839 9.285 7.745 0.4291 -0.1420 0.6519 +51563TIP3 H164752 10.878 9.303 7.831 1.5335 2.5396 -0.2748 +51563TIP3 H264753 10.782 9.361 7.728 0.0005 -0.7572 -0.8528 +51564TIP3 OH264754 2.743 10.560 12.067 -0.3218 0.1805 0.1492 +51564TIP3 H164755 2.708 10.641 12.030 -0.1834 -0.5475 -1.6597 +51564TIP3 H264756 2.693 10.548 12.148 -1.3628 1.3132 -0.2791 +51565TIP3 OH264757 8.172 4.783 12.326 0.0504 0.4743 0.2755 +51565TIP3 H164758 8.244 4.766 12.265 0.3798 1.7883 0.2602 +51565TIP3 H264759 8.199 4.739 12.407 0.7984 0.7973 0.2134 +51566TIP3 OH264760 6.192 0.069 9.552 -0.5034 -0.5238 0.7121 +51566TIP3 H164761 6.208 0.045 9.461 0.3031 1.8108 0.1482 +51566TIP3 H264762 6.097 0.081 9.558 -0.7124 -1.9658 0.5661 +51567TIP3 OH264763 5.343 4.080 12.043 -0.0622 -0.0266 -0.1575 +51567TIP3 H164764 5.389 4.109 11.964 2.8624 -0.0942 1.4104 +51567TIP3 H264765 5.336 4.158 12.097 0.4233 -0.5226 0.6382 +51568TIP3 OH264766 6.863 6.185 9.247 0.4004 0.1742 -0.0899 +51568TIP3 H164767 6.949 6.157 9.215 -0.4079 -1.3510 -1.0648 +51568TIP3 H264768 6.810 6.105 9.243 -0.8377 0.8956 1.2947 +51569TIP3 OH264769 8.278 10.479 9.859 -0.3390 0.6059 -0.6664 +51569TIP3 H164770 8.184 10.492 9.843 -0.4690 -0.3726 -0.7746 +51569TIP3 H264771 8.295 10.525 9.941 -1.1262 0.0322 -0.1637 +51570TIP3 OH264772 2.639 9.380 9.120 -0.0744 0.0425 0.6966 +51570TIP3 H164773 2.664 9.289 9.137 1.4610 0.4341 0.6604 +51570TIP3 H264774 2.594 9.377 9.036 1.2597 -0.5156 -0.0312 +51571TIP3 OH264775 6.116 8.062 12.114 -0.2169 -0.1521 -0.1302 +51571TIP3 H164776 6.161 7.982 12.143 -0.8580 -0.5041 -0.0892 +51571TIP3 H264777 6.153 8.131 12.169 -0.2907 -0.5634 0.4503 +51572TIP3 OH264778 5.251 2.515 14.299 -0.4481 0.0079 0.1042 +51572TIP3 H164779 5.188 2.459 14.345 0.6759 -1.2156 0.2235 +51572TIP3 H264780 5.227 2.506 14.207 -0.3441 -0.6060 0.1326 +51573TIP3 OH264781 1.085 2.652 9.307 0.2257 0.3662 0.1250 +51573TIP3 H164782 1.147 2.710 9.262 1.0465 -0.2997 0.3554 +51573TIP3 H264783 1.068 2.695 9.391 -1.2018 1.5439 -0.7344 +51574TIP3 OH264784 7.743 9.590 13.586 -0.1553 -0.4649 0.0734 +51574TIP3 H164785 7.705 9.671 13.620 0.1939 -0.4946 0.5490 +51574TIP3 H264786 7.671 9.527 13.589 -0.5023 -0.1110 -0.5508 +51575TIP3 OH264787 0.078 7.545 11.321 -0.0020 -0.2092 0.0629 +51575TIP3 H164788 0.164 7.552 11.279 -0.7139 -0.8359 -1.6103 +51575TIP3 H264789 0.088 7.591 11.404 2.3558 -1.4575 0.5854 +51576TIP3 OH264790 9.658 0.648 10.112 0.4640 0.1356 0.0282 +51576TIP3 H164791 9.587 0.585 10.124 -0.7469 1.2310 -1.1236 +51576TIP3 H264792 9.701 0.652 10.198 -0.0636 -1.4597 0.4135 +51577TIP3 OH264793 4.664 8.039 13.957 -0.0278 -0.0963 0.2746 +51577TIP3 H164794 4.661 7.973 14.026 -1.8482 0.1275 0.4591 +51577TIP3 H264795 4.680 8.121 14.003 1.1731 -0.2464 0.1541 +51578TIP3 OH264796 6.436 5.035 14.266 -0.2025 0.2998 -0.1077 +51578TIP3 H164797 6.382 4.974 14.316 -0.1439 -1.1619 -1.7065 +51578TIP3 H264798 6.477 5.091 14.332 -1.0906 -0.7085 1.3562 +51579TIP3 OH264799 5.330 6.029 8.659 -0.5771 -0.0221 0.5566 +51579TIP3 H164800 5.360 5.953 8.609 0.8673 1.1409 -0.4375 +51579TIP3 H264801 5.331 6.101 8.596 0.4248 1.3103 2.0125 +51580TIP3 OH264802 9.381 3.236 12.476 -0.4121 0.4956 -0.3316 +51580TIP3 H164803 9.320 3.163 12.485 0.9629 -0.7057 -0.4364 +51580TIP3 H264804 9.461 3.206 12.519 -0.2039 2.4334 0.7210 +51581TIP3 OH264805 0.518 4.040 11.287 -0.3516 -0.3585 -0.3184 +51581TIP3 H164806 0.594 4.079 11.332 -0.4390 -0.8558 0.2772 +51581TIP3 H264807 0.505 3.957 11.332 -0.1896 -1.0650 -1.5563 +51582TIP3 OH264808 8.663 10.906 11.972 -0.0209 0.1212 0.2537 +51582TIP3 H164809 8.638 10.922 12.063 0.6385 0.5784 0.3537 +51582TIP3 H264810 8.758 10.910 11.972 0.0805 -1.4807 -0.1531 +51583TIP3 OH264811 7.873 8.682 14.789 0.0925 0.0977 -0.0301 +51583TIP3 H164812 7.816 8.684 14.712 0.6933 -1.4317 -0.5730 +51583TIP3 H264813 7.821 8.720 14.859 -1.0102 0.1764 -0.8624 +51584TIP3 OH264814 9.429 11.379 9.289 -0.0250 0.4613 -0.0155 +51584TIP3 H164815 9.381 11.457 9.318 0.5509 0.1882 1.8059 +51584TIP3 H264816 9.491 11.362 9.360 0.4533 -1.1560 -0.7884 +51585TIP3 OH264817 5.163 8.319 13.366 -0.0441 -0.0963 -0.3217 +51585TIP3 H164818 5.128 8.242 13.411 -1.1646 0.3779 -0.3482 +51585TIP3 H264819 5.162 8.296 13.274 -1.6089 0.3995 -0.4499 +51586TIP3 OH264820 10.231 5.511 9.833 -0.8411 0.5203 0.3304 +51586TIP3 H164821 10.283 5.550 9.763 0.6911 -0.0701 1.1008 +51586TIP3 H264822 10.217 5.420 9.805 1.3429 -0.2596 1.5558 +51587TIP3 OH264823 1.554 3.072 10.234 -0.3707 0.3525 1.0022 +51587TIP3 H164824 1.480 3.122 10.268 -0.1009 1.0568 0.5823 +51587TIP3 H264825 1.554 3.090 10.140 -0.3353 -0.5377 0.8220 +51588TIP3 OH264826 11.430 4.251 13.575 0.4975 0.1405 -0.0131 +51588TIP3 H164827 11.377 4.180 13.612 -1.0778 1.7649 0.9845 +51588TIP3 H264828 11.514 4.243 13.621 -0.1603 -0.1898 1.1939 +51589TIP3 OH264829 5.944 0.088 7.607 -0.0236 -0.1126 0.3496 +51589TIP3 H164830 6.005 0.029 7.563 -1.2846 -1.1665 -0.0573 +51589TIP3 H264831 5.893 0.127 7.535 -1.0101 -0.6192 0.7519 +51590TIP3 OH264832 6.490 4.894 10.061 -0.5903 0.0101 -0.5528 +51590TIP3 H164833 6.436 4.934 9.992 -0.4467 -0.1955 -0.7822 +51590TIP3 H264834 6.570 4.947 10.062 -0.8602 0.4215 -0.0973 +51591TIP3 OH264835 6.924 10.580 10.874 0.2293 0.0485 0.0076 +51591TIP3 H164836 6.842 10.591 10.923 0.0058 -0.7518 -0.1781 +51591TIP3 H264837 6.956 10.493 10.900 -0.2599 -0.7034 -1.7951 +51592TIP3 OH264838 10.119 5.808 8.368 -0.2534 0.2761 -0.1197 +51592TIP3 H164839 10.078 5.761 8.440 1.2453 -0.8594 0.0488 +51592TIP3 H264840 10.100 5.900 8.386 -1.9190 -0.1332 0.4022 +51593TIP3 OH264841 10.440 8.770 11.165 -0.8319 -0.1540 -0.3580 +51593TIP3 H164842 10.502 8.708 11.126 -1.2563 -0.7774 -0.0493 +51593TIP3 H264843 10.356 8.724 11.163 -0.9398 -0.0286 0.8975 +51594TIP3 OH264844 10.734 0.964 12.326 0.1247 -0.1284 -0.0215 +51594TIP3 H164845 10.733 1.060 12.321 1.8313 -0.1510 -1.6742 +51594TIP3 H264846 10.642 0.939 12.317 -0.3223 1.3473 0.2073 +51595TIP3 OH264847 2.174 8.379 10.681 0.2855 -0.0076 -0.5994 +51595TIP3 H164848 2.269 8.388 10.673 0.5068 -1.8275 -0.5615 +51595TIP3 H264849 2.160 8.349 10.771 -0.5268 2.0367 0.0085 +51596TIP3 OH264850 0.293 6.720 7.600 0.4016 -0.0076 -0.3608 +51596TIP3 H164851 0.383 6.737 7.570 0.4918 -2.2106 -1.5367 +51596TIP3 H264852 0.256 6.662 7.533 -1.9665 0.9431 0.0466 +51597TIP3 OH264853 5.130 9.094 11.781 -0.1928 -0.5328 0.7280 +51597TIP3 H164854 5.134 9.063 11.690 0.5380 -1.7708 1.1541 +51597TIP3 H264855 5.069 9.034 11.824 -0.7223 0.1935 1.0115 +51598TIP3 OH264856 5.473 4.161 8.253 -0.1545 -0.1459 -0.4059 +51598TIP3 H164857 5.512 4.096 8.310 0.5262 0.8970 0.3572 +51598TIP3 H264858 5.512 4.145 8.167 0.6257 -0.2183 -0.0376 +51599TIP3 OH264859 7.318 11.303 13.576 0.1574 -0.0064 -0.4666 +51599TIP3 H164860 7.276 11.336 13.655 -1.7877 -1.6029 -0.7404 +51599TIP3 H264861 7.409 11.290 13.601 -0.2905 0.0703 1.3487 +51600TIP3 OH264862 9.931 10.591 10.328 -0.1082 0.0510 -0.3888 +51600TIP3 H164863 9.853 10.545 10.356 -0.3034 0.0680 -0.8905 +51600TIP3 H264864 10.003 10.550 10.376 -0.2417 -0.9767 -1.0356 +51601TIP3 OH264865 3.089 6.388 11.935 0.1356 0.3234 0.4536 +51601TIP3 H164866 3.012 6.353 11.978 -0.5659 -0.1849 -1.1400 +51601TIP3 H264867 3.085 6.482 11.949 0.4688 0.1028 2.2849 +51602TIP3 OH264868 8.039 5.927 8.952 0.0070 0.0332 0.1601 +51602TIP3 H164869 7.980 5.858 8.921 0.8033 -0.0178 -1.3436 +51602TIP3 H264870 7.981 6.001 8.971 -0.6442 -0.3434 -0.2905 +51603TIP3 OH264871 4.742 5.987 10.161 0.1403 0.0017 0.2018 +51603TIP3 H164872 4.826 5.941 10.160 0.7919 1.1485 -1.3553 +51603TIP3 H264873 4.682 5.928 10.117 -0.0715 -1.0821 1.8300 +51604TIP3 OH264874 11.404 2.805 9.102 -0.4660 -0.4716 0.0152 +51604TIP3 H164875 11.375 2.873 9.041 -0.0299 0.9556 1.3249 +51604TIP3 H264876 11.498 2.819 9.109 -0.5971 -0.1401 1.4984 +51605TIP3 OH264877 1.076 9.599 11.019 0.4767 -0.4255 -0.4141 +51605TIP3 H164878 0.981 9.605 11.034 0.8106 0.9712 1.5116 +51605TIP3 H264879 1.099 9.682 10.976 0.7634 -1.0322 -1.4697 +51606TIP3 OH264880 4.104 2.325 11.054 0.2462 0.0410 -0.1790 +51606TIP3 H164881 4.154 2.308 11.133 -1.6910 -1.2555 0.8580 +51606TIP3 H264882 4.016 2.348 11.085 -0.7748 -1.2191 -1.9241 +51607TIP3 OH264883 2.532 1.473 9.819 0.0421 0.5320 0.1324 +51607TIP3 H164884 2.539 1.528 9.897 1.2813 1.0684 -0.3263 +51607TIP3 H264885 2.576 1.524 9.751 0.2823 -0.5745 -0.5547 +51608TIP3 OH264886 6.739 7.305 13.267 -0.3927 0.0945 -0.3721 +51608TIP3 H164887 6.808 7.369 13.248 0.6774 -1.0487 -0.4834 +51608TIP3 H264888 6.714 7.271 13.181 1.0346 -1.6100 -0.1686 +51609TIP3 OH264889 8.967 10.712 10.129 -0.1132 0.0241 0.3883 +51609TIP3 H164890 8.922 10.641 10.175 -0.2406 -0.4583 -0.4716 +51609TIP3 H264891 8.939 10.704 10.038 1.5638 -0.1784 -0.1421 +51610TIP3 OH264892 0.981 6.617 8.432 -0.1024 -0.1765 0.2140 +51610TIP3 H164893 1.023 6.540 8.394 0.2395 0.2488 -0.2874 +51610TIP3 H264894 0.942 6.586 8.513 0.5527 -0.7415 0.3178 +51611TIP3 OH264895 10.047 6.278 13.937 -0.2369 0.3913 -0.6263 +51611TIP3 H164896 10.093 6.249 13.858 1.0601 -1.0684 0.6207 +51611TIP3 H264897 10.005 6.199 13.972 -0.9074 1.0431 0.0945 +51612TIP3 OH264898 10.238 5.005 8.989 0.0558 0.1194 -0.2575 +51612TIP3 H164899 10.222 5.064 9.063 1.0471 -1.3997 1.2528 +51612TIP3 H264900 10.240 5.062 8.912 -2.1301 1.6340 0.6963 +51613TIP3 OH264901 8.417 7.246 13.011 -0.3419 -0.1291 0.3010 +51613TIP3 H164902 8.350 7.273 12.949 -0.8083 -0.7040 0.5467 +51613TIP3 H264903 8.391 7.286 13.094 -0.2920 -0.2179 0.3598 +51614TIP3 OH264904 0.494 4.187 12.429 0.0697 -0.3175 0.1351 +51614TIP3 H164905 0.554 4.113 12.437 -0.7208 -0.9310 0.5799 +51614TIP3 H264906 0.433 4.175 12.502 0.6643 1.4668 0.9740 +51615TIP3 OH264907 5.434 0.489 11.688 0.5225 -0.3337 -0.5106 +51615TIP3 H164908 5.442 0.495 11.783 -0.1523 -3.1903 -0.2015 +51615TIP3 H264909 5.517 0.452 11.659 0.5395 0.0805 -1.0138 +51616TIP3 OH264910 6.220 2.003 10.351 -0.7653 -0.0561 -0.1721 +51616TIP3 H164911 6.124 2.011 10.351 -0.6282 2.6845 0.4407 +51616TIP3 H264912 6.249 2.062 10.420 1.3849 -1.2157 0.0098 +51617TIP3 OH264913 1.760 5.198 7.626 -0.5898 0.0301 -0.0879 +51617TIP3 H164914 1.724 5.124 7.674 -1.5104 -0.3959 -1.3779 +51617TIP3 H264915 1.697 5.214 7.556 -0.4198 2.0499 0.1540 +51618TIP3 OH264916 9.933 0.091 13.583 0.5689 -0.3623 0.3292 +51618TIP3 H164917 9.921 0.005 13.542 -0.7759 0.7994 -1.8582 +51618TIP3 H264918 9.858 0.100 13.641 -0.3368 0.0929 -0.8874 +51619TIP3 OH264919 9.407 11.259 11.649 -0.1973 0.0992 0.9171 +51619TIP3 H164920 9.394 11.268 11.554 -2.0490 -0.1019 1.1173 +51619TIP3 H264921 9.475 11.192 11.657 0.2029 0.3310 -0.2647 +51620TIP3 OH264922 8.264 10.738 9.413 0.5359 0.1409 0.5418 +51620TIP3 H164923 8.273 10.667 9.350 -0.2685 0.4562 0.0562 +51620TIP3 H264924 8.190 10.713 9.468 -0.3782 1.0329 -0.2422 +51621TIP3 OH264925 8.767 8.319 12.540 -0.4975 -0.2164 -0.1578 +51621TIP3 H164926 8.713 8.274 12.605 0.4892 -1.6184 -0.2609 +51621TIP3 H264927 8.715 8.315 12.459 -0.2371 -1.6894 -0.2955 +51622TIP3 OH264928 4.013 9.047 15.052 0.1253 0.4510 -0.3610 +51622TIP3 H164929 3.952 9.119 15.065 -1.4853 -0.3927 -2.6094 +51622TIP3 H264930 4.086 9.085 15.003 -0.9423 0.5452 -1.9614 +51623TIP3 OH264931 11.461 5.878 15.106 -0.1336 -0.1505 0.0805 +51623TIP3 H164932 11.473 5.969 15.133 -1.6210 0.5429 -1.4363 +51623TIP3 H264933 11.528 5.830 15.155 0.4909 1.6938 1.1501 +51624TIP3 OH264934 9.532 7.531 9.652 0.2813 -0.4489 -0.8068 +51624TIP3 H164935 9.465 7.546 9.585 -0.9216 -1.4987 0.1144 +51624TIP3 H264936 9.567 7.444 9.632 0.1219 -0.6434 -0.2772 +51625TIP3 OH264937 7.624 1.150 10.555 -0.3671 -0.0700 0.5327 +51625TIP3 H164938 7.602 1.120 10.643 0.9330 0.6680 1.1222 +51625TIP3 H264939 7.700 1.206 10.566 -0.5792 0.5780 -0.9875 +51626TIP3 OH264940 0.539 5.967 14.013 0.5712 -0.0919 0.2389 +51626TIP3 H164941 0.603 6.038 14.006 -0.5818 0.9145 -0.4958 +51626TIP3 H264942 0.588 5.888 13.990 1.1952 0.8651 -1.9630 +51627TIP3 OH264943 8.704 2.972 7.867 0.0885 -0.2561 0.4068 +51627TIP3 H164944 8.683 2.998 7.777 -0.0072 -2.5444 -0.2783 +51627TIP3 H264945 8.718 2.878 7.863 0.5285 -0.3568 2.7335 +51628TIP3 OH264946 6.281 6.330 9.458 0.1839 0.2055 0.4433 +51628TIP3 H164947 6.210 6.266 9.459 0.3825 -0.0135 0.9125 +51628TIP3 H264948 6.240 6.411 9.490 0.4237 -0.2485 2.0169 +51629TIP3 OH264949 2.322 2.082 14.453 0.0637 -0.0709 -0.1880 +51629TIP3 H164950 2.250 2.139 14.425 0.0379 0.4471 0.8834 +51629TIP3 H264951 2.288 1.993 14.445 -1.2224 0.2036 1.6584 +51630TIP3 OH264952 9.510 4.036 7.992 -0.2682 -0.1881 0.2746 +51630TIP3 H164953 9.529 3.982 8.069 -0.9599 0.7538 1.1479 +51630TIP3 H264954 9.551 4.120 8.012 0.1911 -0.1634 -0.7384 +51631TIP3 OH264955 1.392 0.584 9.350 0.0063 -0.3213 -0.1787 +51631TIP3 H164956 1.314 0.638 9.363 0.3029 -0.0518 0.5564 +51631TIP3 H264957 1.362 0.509 9.299 -0.4694 0.3962 -0.9757 +51632TIP3 OH264958 7.676 8.137 13.799 -0.3538 0.1992 0.1244 +51632TIP3 H164959 7.763 8.095 13.796 0.0348 0.9994 -0.2005 +51632TIP3 H264960 7.690 8.222 13.757 -1.0448 0.7896 1.0562 +51633TIP3 OH264961 2.473 11.077 12.312 -0.0933 0.0250 0.3955 +51633TIP3 H164962 2.424 11.002 12.279 1.3941 -1.1768 0.8037 +51633TIP3 H264963 2.517 11.114 12.235 -2.2945 1.7098 -0.1551 +51634TIP3 OH264964 10.896 2.030 12.253 0.0813 -0.2158 -0.1218 +51634TIP3 H164965 10.809 2.001 12.279 0.2639 -0.8209 -0.1589 +51634TIP3 H264966 10.955 1.985 12.314 0.2852 1.4408 0.9556 +51635TIP3 OH264967 0.403 7.213 8.698 0.2673 0.4482 0.1860 +51635TIP3 H164968 0.430 7.288 8.750 0.4331 1.2804 -1.0540 +51635TIP3 H264969 0.482 7.189 8.648 0.2771 -0.6938 0.6941 +51636TIP3 OH264970 6.971 2.444 8.238 0.4559 0.2295 -0.5317 +51636TIP3 H164971 7.029 2.509 8.197 -2.0289 1.8740 -1.6808 +51636TIP3 H264972 6.992 2.362 8.195 0.8273 1.1136 -2.1116 +51637TIP3 OH264973 7.643 8.121 8.344 0.0908 -0.3613 0.1548 +51637TIP3 H164974 7.694 8.041 8.339 2.4759 1.0287 0.4988 +51637TIP3 H264975 7.644 8.155 8.255 -0.7664 -0.6145 0.0428 +51638TIP3 OH264976 11.145 10.323 9.155 0.7238 0.1547 -0.0008 +51638TIP3 H164977 11.072 10.372 9.192 0.5509 -0.6218 0.7058 +51638TIP3 H264978 11.154 10.358 9.066 0.0398 0.8395 0.1852 +51639TIP3 OH264979 11.558 6.716 8.678 0.3809 -0.5833 0.2358 +51639TIP3 H164980 11.526 6.798 8.716 1.7296 0.2517 -0.3576 +51639TIP3 H264981 11.546 6.727 8.584 2.2386 -0.2687 -0.0086 +51640TIP3 OH264982 0.955 9.906 7.302 -0.5638 -0.4014 -0.5373 +51640TIP3 H164983 0.974 9.989 7.345 0.6178 -0.5233 -0.7889 +51640TIP3 H264984 0.927 9.848 7.373 -1.3984 0.1878 -0.3601 +51641TIP3 OH264985 8.739 2.024 13.783 0.1440 0.1076 -0.2631 +51641TIP3 H164986 8.697 1.949 13.825 -0.1470 0.9422 0.9945 +51641TIP3 H264987 8.683 2.098 13.803 0.7191 0.7701 -1.0136 +51642TIP3 OH264988 2.381 6.109 10.383 0.3597 0.2343 -0.5166 +51642TIP3 H164989 2.429 6.180 10.425 0.4941 -0.4899 0.6032 +51642TIP3 H264990 2.449 6.055 10.343 0.5285 -0.7640 1.0265 +51643TIP3 OH264991 8.839 6.527 12.938 -0.7051 -0.7453 0.3909 +51643TIP3 H164992 8.769 6.580 12.976 0.2621 0.4131 0.6176 +51643TIP3 H264993 8.837 6.446 12.988 -0.3237 0.2222 2.0617 +51644TIP3 OH264994 5.733 3.680 11.050 0.0832 -0.0326 0.0475 +51644TIP3 H164995 5.655 3.723 11.083 -0.4466 -2.2197 1.9328 +51644TIP3 H264996 5.786 3.664 11.128 0.6967 -1.8021 -0.6794 +51645TIP3 OH264997 11.021 7.924 7.983 0.0804 0.0900 0.3290 +51645TIP3 H164998 11.028 7.962 7.896 -0.5016 2.5464 1.2779 +51645TIP3 H264999 10.928 7.930 8.005 0.0907 -1.2461 0.8308 +51646TIP3 OH265000 10.073 6.408 14.174 0.0074 -0.1256 -0.0405 +51646TIP3 H165001 10.168 6.402 14.178 0.0777 -0.7874 -1.8711 +51646TIP3 H265002 10.051 6.391 14.082 -1.8863 -0.0663 0.3517 +51647TIP3 OH265003 11.134 3.022 12.939 -0.4044 0.0255 -0.2489 +51647TIP3 H165004 11.206 2.959 12.928 -0.1239 0.2509 0.2567 +51647TIP3 H265005 11.068 2.993 12.876 0.9131 0.9549 -2.1743 +51648TIP3 OH265006 9.846 8.104 8.097 -0.0582 -0.6701 -0.2748 +51648TIP3 H165007 9.869 8.193 8.072 1.2113 -1.2470 -1.2647 +51648TIP3 H265008 9.753 8.109 8.120 0.4924 1.3206 1.8103 +51649TIP3 OH265009 6.427 7.040 7.888 -0.0387 0.5536 0.1789 +51649TIP3 H165010 6.351 6.982 7.889 0.8908 -0.6857 0.6190 +51649TIP3 H265011 6.451 7.049 7.980 -0.4524 2.0743 0.1784 +51650TIP3 OH265012 7.860 7.082 14.010 0.2031 0.3230 0.0096 +51650TIP3 H165013 7.784 7.046 13.965 -0.9838 0.2667 1.9512 +51650TIP3 H265014 7.881 7.017 14.078 0.7806 1.2236 0.7196 +51651TIP3 OH265015 0.021 0.454 8.562 -0.2506 -0.1272 -0.1634 +51651TIP3 H165016 0.068 0.391 8.616 0.2002 0.7560 0.5119 +51651TIP3 H265017 -0.069 0.452 8.596 -0.5581 -1.3029 -0.9878 +51652TIP3 OH265018 11.021 6.894 10.608 -0.2245 0.1507 0.2049 +51652TIP3 H165019 11.063 6.812 10.634 -0.8566 -0.1821 0.1814 +51652TIP3 H265020 11.091 6.943 10.563 -0.3125 -1.1438 -1.4271 +51653TIP3 OH265021 1.540 3.148 9.707 0.3336 0.0529 -0.4165 +51653TIP3 H165022 1.447 3.143 9.686 -0.0869 -0.3065 1.3835 +51653TIP3 H265023 1.582 3.170 9.624 -1.4232 1.0173 -1.1078 +51654TIP3 OH265024 10.637 10.242 9.476 -0.3394 0.4738 0.6342 +51654TIP3 H165025 10.655 10.269 9.567 0.2156 0.1836 0.6164 +51654TIP3 H265026 10.621 10.324 9.430 0.5506 0.7346 0.7493 +51655TIP3 OH265027 2.708 9.979 7.660 -0.5101 -0.1177 -0.2058 +51655TIP3 H165028 2.731 9.912 7.595 1.0276 -0.5666 0.7492 +51655TIP3 H265029 2.684 10.055 7.608 -0.8949 -0.9566 -1.3051 +51656TIP3 OH265030 10.737 8.994 12.894 0.5352 0.5920 -0.1224 +51656TIP3 H165031 10.767 9.028 12.978 0.7873 0.9500 -0.3553 +51656TIP3 H265032 10.799 8.925 12.872 1.0802 1.1912 -0.5034 +51657TIP3 OH265033 1.464 9.225 9.864 -0.3177 0.0714 -0.1847 +51657TIP3 H165034 1.527 9.267 9.806 -0.8030 1.7657 0.4302 +51657TIP3 H265035 1.452 9.288 9.935 -1.4234 -0.9550 0.5869 +51658TIP3 OH265036 4.482 6.471 8.932 0.1334 -0.1594 0.4121 +51658TIP3 H165037 4.459 6.466 9.025 0.4225 1.1460 0.5664 +51658TIP3 H265038 4.543 6.544 8.926 -2.8776 2.4743 -1.3737 +51659TIP3 OH265039 2.091 6.526 10.842 -0.2977 -0.0060 -0.1972 +51659TIP3 H165040 2.011 6.529 10.894 -0.4355 -0.2561 -0.3944 +51659TIP3 H265041 2.122 6.436 10.849 -1.5897 -0.7126 -2.4596 +51660TIP3 OH265042 0.472 9.392 10.473 0.0758 -0.5750 0.3694 +51660TIP3 H165043 0.397 9.445 10.445 0.9345 0.3985 -0.1812 +51660TIP3 H265044 0.475 9.319 10.411 0.5859 0.3199 -0.6999 +51661TIP3 OH265045 7.591 5.043 13.309 -0.3062 -0.6967 0.1760 +51661TIP3 H165046 7.667 4.990 13.330 0.3382 0.1363 0.0043 +51661TIP3 H265047 7.525 5.017 13.374 0.6826 -0.2283 1.4137 +51662TIP3 OH265048 9.137 10.064 8.453 0.1211 0.4926 -0.1191 +51662TIP3 H165049 9.059 10.040 8.503 0.1801 -0.1129 -0.3099 +51662TIP3 H265050 9.109 10.138 8.400 -0.8222 -0.7414 -1.4220 +51663TIP3 OH265051 11.315 4.743 14.790 -0.0215 0.4300 -0.1149 +51663TIP3 H165052 11.367 4.767 14.866 -0.8938 0.1932 0.5630 +51663TIP3 H265053 11.378 4.701 14.731 0.7467 1.0106 0.2763 +51664TIP3 OH265054 3.301 2.417 13.151 -0.1849 -0.0027 -0.0181 +51664TIP3 H165055 3.217 2.446 13.115 0.8012 -0.0383 -2.5689 +51664TIP3 H265056 3.335 2.494 13.197 0.2598 1.5246 -2.6753 +51665TIP3 OH265057 9.548 9.855 7.836 -0.1551 0.2607 0.6037 +51665TIP3 H165058 9.642 9.839 7.851 0.2223 1.6265 -0.1842 +51665TIP3 H265059 9.522 9.786 7.775 0.0691 -0.7558 1.6049 +51666TIP3 OH265060 9.833 2.358 9.182 -0.0226 0.0518 -0.1958 +51666TIP3 H165061 9.758 2.320 9.227 0.7506 -0.8361 0.3848 +51666TIP3 H265062 9.828 2.326 9.092 -0.5377 0.2971 -0.2548 +51667TIP3 OH265063 11.326 4.425 9.947 -0.6834 0.0400 -0.2064 +51667TIP3 H165064 11.267 4.447 10.019 0.6110 0.5516 0.7432 +51667TIP3 H265065 11.279 4.359 9.896 -1.7242 -0.1609 0.9745 +51668TIP3 OH265066 3.157 9.787 11.951 -0.0131 -0.0624 -0.0009 +51668TIP3 H165067 3.191 9.704 11.918 1.3264 -0.1559 1.4944 +51668TIP3 H265068 3.098 9.763 12.022 -1.6789 0.1914 -1.2602 +51669TIP3 OH265069 4.478 0.401 11.778 -0.4868 -0.2082 0.2776 +51669TIP3 H165070 4.414 0.347 11.731 0.7207 -0.8928 -0.6314 +51669TIP3 H265071 4.534 0.437 11.710 -0.9701 1.8795 0.9021 +51670TIP3 OH265072 10.882 11.163 13.139 -0.8219 -0.4111 0.0206 +51670TIP3 H165073 10.820 11.209 13.082 0.6755 1.2356 -0.3890 +51670TIP3 H265074 10.882 11.214 13.220 1.0500 0.5390 -0.5286 +51671TIP3 OH265075 4.089 10.435 10.873 0.2300 -0.0999 -0.5478 +51671TIP3 H165076 4.115 10.521 10.840 -0.4070 -0.1721 -1.2653 +51671TIP3 H265077 4.102 10.376 10.799 1.7247 -0.8513 0.2549 +51672TIP3 OH265078 0.388 8.947 13.270 0.0988 -0.6568 -0.2708 +51672TIP3 H165079 0.444 8.871 13.282 -0.2425 -0.9930 -0.7368 +51672TIP3 H265080 0.321 8.938 13.338 2.0916 1.2030 2.1208 +51673TIP3 OH265081 6.119 3.357 13.632 0.3927 -0.1701 -0.1081 +51673TIP3 H165082 6.069 3.407 13.697 -0.4261 0.2022 -1.0084 +51673TIP3 H265083 6.052 3.311 13.581 1.1239 -2.5264 0.9311 +51674TIP3 OH265084 0.686 8.320 12.499 -0.2971 0.4617 -0.8848 +51674TIP3 H165085 0.721 8.371 12.572 1.3792 -0.1149 -1.2444 +51674TIP3 H265086 0.637 8.249 12.541 -0.4690 0.8916 -0.3494 +51675TIP3 OH265087 6.602 7.125 9.137 -0.3078 -0.1651 0.0858 +51675TIP3 H165088 6.517 7.119 9.092 0.0265 0.9692 -0.7095 +51675TIP3 H265089 6.664 7.153 9.070 0.0350 2.5550 1.3944 +51676TIP3 OH265090 4.494 0.354 8.165 0.0291 -0.1945 -0.3184 +51676TIP3 H165091 4.566 0.385 8.219 0.4511 -2.2833 0.4089 +51676TIP3 H265092 4.415 0.388 8.207 0.4843 0.5100 -0.0239 +51677TIP3 OH265093 2.005 10.068 13.444 0.2307 0.1130 -0.1112 +51677TIP3 H165094 1.958 9.985 13.458 0.8988 -0.2306 0.1403 +51677TIP3 H265095 2.013 10.074 13.349 1.7391 -1.0301 -0.1031 +51678TIP3 OH265096 1.574 9.093 9.434 0.2431 -0.2304 0.1224 +51678TIP3 H165097 1.565 9.184 9.463 -1.3279 -0.4733 0.5001 +51678TIP3 H265098 1.668 9.075 9.438 0.3886 0.6759 2.2923 +51679TIP3 OH265099 9.664 8.038 11.618 0.1037 -0.0627 0.6097 +51679TIP3 H165100 9.699 7.949 11.618 -0.5223 -0.3548 -1.3160 +51679TIP3 H265101 9.574 8.028 11.588 0.1055 1.2520 0.1060 +51680TIP3 OH265102 5.261 8.122 12.302 -0.0020 -0.5639 0.4787 +51680TIP3 H165103 5.329 8.115 12.369 -1.3195 -2.1852 1.7295 +51680TIP3 H265104 5.290 8.061 12.234 -0.1497 -1.2130 0.9845 +51681TIP3 OH265105 4.974 10.736 9.694 0.0656 -0.3204 -1.0125 +51681TIP3 H165106 4.999 10.748 9.602 -3.0626 0.7566 -1.8464 +51681TIP3 H265107 4.945 10.822 9.723 0.8032 -0.6910 0.9857 +51682TIP3 OH265108 0.827 9.895 9.330 0.0749 -0.0565 -0.7390 +51682TIP3 H165109 0.800 9.803 9.330 -0.5171 0.1055 0.4236 +51682TIP3 H265110 0.915 9.894 9.368 0.9776 -0.3505 -2.6839 +51683TIP3 OH265111 0.727 10.810 12.017 -0.2790 0.1763 0.1932 +51683TIP3 H165112 0.739 10.831 11.925 1.4647 0.2145 0.3917 +51683TIP3 H265113 0.730 10.894 12.062 0.8101 0.0126 0.4475 +51684TIP3 OH265114 7.696 3.222 9.620 -0.1130 0.4048 -0.3715 +51684TIP3 H165115 7.734 3.135 9.624 -1.3491 -0.2983 -2.4424 +51684TIP3 H265116 7.747 3.268 9.553 0.9256 1.5127 1.1325 +51685TIP3 OH265117 5.335 8.388 14.718 -0.2300 0.3792 -0.2391 +51685TIP3 H165118 5.354 8.436 14.638 -1.4885 1.6329 0.1828 +51685TIP3 H265119 5.388 8.431 14.785 1.5458 -1.2512 -0.5034 +51686TIP3 OH265120 8.735 11.472 15.130 0.0342 -0.6575 -0.4064 +51686TIP3 H165121 8.746 11.532 15.204 1.1572 1.8075 -2.4205 +51686TIP3 H265122 8.824 11.452 15.102 -0.3723 -0.6440 -1.7591 +51687TIP3 OH265123 5.778 6.374 10.353 -0.7511 -0.2173 -0.1968 +51687TIP3 H165124 5.751 6.293 10.310 -0.1450 -0.4018 -0.2457 +51687TIP3 H265125 5.861 6.353 10.394 -0.1295 0.6119 -0.9646 +51688TIP3 OH265126 5.439 6.379 11.383 -0.0778 -0.1314 0.1726 +51688TIP3 H165127 5.396 6.436 11.447 -0.0146 -0.7076 0.7285 +51688TIP3 H265128 5.484 6.314 11.435 -1.0594 -1.3674 -0.4697 +51689TIP3 OH265129 7.148 11.118 9.227 0.3395 0.1458 0.4241 +51689TIP3 H165130 7.151 11.044 9.287 -0.2904 0.1076 0.4088 +51689TIP3 H265131 7.240 11.138 9.210 0.5213 -0.9752 0.0061 +51690TIP3 OH265132 5.914 1.900 11.252 0.4636 -0.7440 -0.0923 +51690TIP3 H165133 5.940 1.832 11.314 2.4927 -0.1897 -0.2740 +51690TIP3 H265134 5.916 1.856 11.167 0.1862 -0.8560 -0.0422 +51691TIP3 OH265135 5.939 9.487 13.472 0.2291 0.0747 -0.5318 +51691TIP3 H165136 5.876 9.425 13.435 -1.2349 0.9599 0.3856 +51691TIP3 H265137 5.926 9.479 13.567 -0.0513 1.8142 -0.4025 +51692TIP3 OH265138 4.114 8.414 7.103 -0.2029 -0.2927 0.6715 +51692TIP3 H165139 4.032 8.451 7.071 -0.5537 -1.0661 0.6766 +51692TIP3 H265140 4.154 8.375 7.026 -0.1326 -0.4628 0.7945 +51693TIP3 OH265141 5.870 5.733 7.243 -0.4600 0.3164 -0.2107 +51693TIP3 H165142 5.905 5.644 7.243 -0.0118 0.4730 1.3403 +51693TIP3 H265143 5.775 5.720 7.251 -0.7478 -0.0594 -3.0229 +51694TIP3 OH265144 0.821 8.789 13.990 0.6159 -0.3293 -0.2362 +51694TIP3 H165145 0.889 8.856 13.995 0.2190 0.2086 -1.6107 +51694TIP3 H265146 0.858 8.714 14.036 1.8682 0.1691 -0.3888 +51695TIP3 OH265147 3.482 2.289 11.012 -0.2878 -0.1293 0.1771 +51695TIP3 H165148 3.548 2.254 10.952 -0.0203 2.0929 -0.9442 +51695TIP3 H265149 3.418 2.332 10.954 -0.2414 1.7363 1.4331 +51696TIP3 OH265150 9.622 0.892 13.279 -0.0755 -0.1547 -0.2780 +51696TIP3 H165151 9.670 0.892 13.363 -1.1698 0.5757 0.3690 +51696TIP3 H265152 9.635 0.980 13.245 -0.6278 -0.0729 -0.2851 +51697TIP3 OH265153 4.771 2.081 10.390 -0.9896 -0.2051 0.2836 +51697TIP3 H165154 4.834 2.105 10.457 -1.3644 1.0717 0.2102 +51697TIP3 H265155 4.739 2.165 10.356 -1.2993 -0.8271 -1.0203 +51698TIP3 OH265156 2.908 10.243 8.988 -0.3866 0.1944 -0.6420 +51698TIP3 H165157 2.987 10.254 9.042 -1.4558 1.1468 0.7950 +51698TIP3 H265158 2.929 10.288 8.906 0.5858 0.3590 -0.3135 +51699TIP3 OH265159 0.947 6.181 10.097 -0.4282 0.2362 -0.6136 +51699TIP3 H165160 0.893 6.234 10.155 -0.7567 0.4358 -1.0916 +51699TIP3 H265161 0.884 6.130 10.046 -0.1841 0.7050 -1.4013 +51700TIP3 OH265162 6.959 10.212 7.881 0.1997 0.2300 -0.0979 +51700TIP3 H165163 6.970 10.235 7.789 -1.4077 -0.7977 -0.5978 +51700TIP3 H265164 6.925 10.292 7.922 0.9263 0.6939 -0.3833 +51701TIP3 OH265165 8.119 9.639 10.495 -0.3143 -0.3360 -0.2486 +51701TIP3 H165166 8.068 9.719 10.505 -0.3318 -0.2624 -0.9543 +51701TIP3 H265167 8.176 9.655 10.421 -0.3617 -0.9954 -0.4349 +51702TIP3 OH265168 0.423 9.775 12.967 -0.1860 -0.3137 0.1140 +51702TIP3 H165169 0.485 9.721 13.016 1.2460 1.0331 -0.1130 +51702TIP3 H265170 0.423 9.859 13.015 -1.5152 -0.1496 -0.1480 +51703TIP3 OH265171 4.549 2.508 8.991 -0.5293 -0.1298 -0.6189 +51703TIP3 H165172 4.570 2.579 9.052 -0.4736 -0.2280 -0.5224 +51703TIP3 H265173 4.456 2.521 8.970 -0.8180 -0.6911 0.2732 +51704TIP3 OH265174 2.496 1.664 14.603 -0.0495 0.1941 -0.4088 +51704TIP3 H165175 2.586 1.681 14.575 -0.0530 1.7350 0.3874 +51704TIP3 H265176 2.506 1.628 14.691 -0.2004 -0.3676 -0.6164 +51705TIP3 OH265177 10.391 3.952 13.193 -0.6435 -0.1719 -0.1127 +51705TIP3 H165178 10.346 3.921 13.115 -0.7807 0.5765 -0.3451 +51705TIP3 H265179 10.406 3.874 13.246 0.0020 -0.7923 -1.1674 +51706TIP3 OH265180 4.988 9.414 8.722 -0.0923 0.0639 -0.2777 +51706TIP3 H165181 5.016 9.471 8.650 0.2594 1.2416 0.7568 +51706TIP3 H265182 4.910 9.370 8.689 -0.0871 0.7742 -1.2843 +51707TIP3 OH265183 3.253 9.389 10.229 0.0774 0.4883 -0.3007 +51707TIP3 H165184 3.245 9.381 10.134 -1.5045 1.3104 -0.2752 +51707TIP3 H265185 3.347 9.388 10.245 0.3456 -1.4746 -1.6818 +51708TIP3 OH265186 3.999 8.298 10.495 0.1235 -0.5362 0.1563 +51708TIP3 H165187 4.071 8.238 10.514 -0.0339 -0.6371 0.4418 +51708TIP3 H265188 3.976 8.280 10.403 -0.5031 -1.5434 0.4927 +51709TIP3 OH265189 0.956 9.371 7.832 -0.0031 -0.6263 0.0798 +51709TIP3 H165190 0.880 9.429 7.832 -0.8606 -1.7258 0.2430 +51709TIP3 H265191 0.956 9.332 7.919 0.5299 -0.9156 -0.0481 +51710TIP3 OH265192 8.173 6.912 8.893 -0.4478 0.1988 0.3924 +51710TIP3 H165193 8.160 6.817 8.896 0.4274 0.0856 0.5948 +51710TIP3 H265194 8.090 6.946 8.857 -0.5427 -0.6845 -0.2444 +51711TIP3 OH265195 10.057 11.291 9.199 0.0751 0.3318 -0.0167 +51711TIP3 H165196 10.080 11.383 9.216 -0.3755 0.5541 -0.5801 +51711TIP3 H265197 10.005 11.294 9.119 1.8131 -0.6578 -1.2453 +51712TIP3 OH265198 7.896 7.772 12.615 0.8147 -0.3101 0.0274 +51712TIP3 H165199 7.841 7.828 12.560 -1.7592 -2.1159 0.5859 +51712TIP3 H265200 7.968 7.746 12.558 0.4993 1.2056 -1.1324 +51713TIP3 OH265201 3.228 0.802 9.213 -0.1005 -0.5850 0.1206 +51713TIP3 H165202 3.222 0.889 9.251 -0.8471 -0.4219 -0.3471 +51713TIP3 H265203 3.137 0.777 9.196 0.1535 -1.0682 -0.5881 +51714TIP3 OH265204 9.831 5.391 8.261 -0.6079 -0.7160 -0.0171 +51714TIP3 H165205 9.795 5.365 8.346 0.8279 -0.2882 0.7509 +51714TIP3 H265206 9.820 5.313 8.206 -3.0803 -0.4616 0.0083 +51715TIP3 OH265207 10.637 10.434 12.846 0.4026 -0.6099 -0.2503 +51715TIP3 H165208 10.553 10.431 12.892 -0.1110 2.7123 -0.7918 +51715TIP3 H265209 10.632 10.362 12.783 -1.4916 -1.2482 0.5455 +51716TIP3 OH265210 3.529 10.535 9.760 0.4083 -0.8858 -0.6631 +51716TIP3 H165211 3.570 10.458 9.721 0.8502 -0.8264 -0.3258 +51716TIP3 H265212 3.461 10.560 9.698 -0.1981 -1.9458 -0.4673 +51717TIP3 OH265213 9.946 10.973 13.378 0.3533 -0.3180 -0.3993 +51717TIP3 H165214 9.949 10.910 13.307 2.2894 -0.3637 -0.3335 +51717TIP3 H265215 9.911 10.924 13.453 -2.5693 -0.0377 -1.4463 +51718TIP3 OH265216 9.568 5.670 7.342 -0.1314 -1.1208 -0.2888 +51718TIP3 H165217 9.613 5.747 7.307 -0.9766 0.2041 1.3363 +51718TIP3 H265218 9.507 5.644 7.273 1.1831 -1.2649 -1.4309 +51719TIP3 OH265219 9.461 1.605 12.323 0.1442 -0.1679 -0.0280 +51719TIP3 H165220 9.456 1.654 12.241 1.2969 -0.2985 -0.1930 +51719TIP3 H265221 9.497 1.667 12.386 -1.2061 0.0899 0.5378 +51720TIP3 OH265222 11.044 6.581 12.627 0.1595 -0.4064 -0.2284 +51720TIP3 H165223 11.086 6.639 12.690 -0.6906 0.1614 -0.1662 +51720TIP3 H265224 11.107 6.573 12.556 -0.0335 1.2481 -0.6101 +51721TIP3 OH265225 6.449 6.800 13.828 0.2455 0.1949 -0.2398 +51721TIP3 H165226 6.379 6.737 13.809 -0.8980 1.6561 -1.1122 +51721TIP3 H265227 6.475 6.834 13.742 0.9691 0.7719 0.1900 +51722TIP3 OH265228 11.129 10.036 11.922 0.4485 0.5568 -0.0671 +51722TIP3 H165229 11.205 10.083 11.956 0.4847 1.1347 -0.9368 +51722TIP3 H265230 11.139 10.037 11.827 0.3876 -1.1054 -0.1343 +51723TIP3 OH265231 10.837 2.028 9.102 -0.0957 -0.0581 -0.2131 +51723TIP3 H165232 10.857 2.039 9.195 1.4513 -1.1132 -0.3737 +51723TIP3 H265233 10.901 2.084 9.057 0.2341 -0.7962 -0.6778 +51724TIP3 OH265234 7.381 9.675 10.863 0.4550 0.1799 -0.4320 +51724TIP3 H165235 7.297 9.702 10.826 -0.6471 -0.9539 1.0975 +51724TIP3 H265236 7.428 9.636 10.790 -0.5103 0.4962 -1.2392 +51725TIP3 OH265237 2.272 10.980 11.360 -0.5470 0.5822 -0.0529 +51725TIP3 H165238 2.305 11.068 11.379 1.1124 0.3607 -1.6043 +51725TIP3 H265239 2.180 10.993 11.339 -0.7954 1.6731 1.5694 +51726TIP3 OH265240 5.122 8.377 9.930 0.1001 -0.2383 -0.1397 +51726TIP3 H165241 5.192 8.422 9.883 -0.8704 -0.4618 -1.8939 +51726TIP3 H265242 5.095 8.439 9.998 0.5061 0.7572 -0.8604 +51727TIP3 OH265243 5.723 3.314 15.255 0.5053 0.0505 -0.6692 +51727TIP3 H165244 5.741 3.353 15.340 0.5707 -1.9654 0.2984 +51727TIP3 H265245 5.667 3.378 15.211 0.5151 1.1628 0.8515 +51728TIP3 OH265246 9.578 3.354 9.757 -0.6302 0.8501 0.3360 +51728TIP3 H165247 9.596 3.395 9.841 0.9652 1.6355 -0.3360 +51728TIP3 H265248 9.483 3.346 9.753 -0.7273 0.7846 2.1978 +51729TIP3 OH265249 6.062 0.888 12.304 -0.5906 -0.4254 -0.8605 +51729TIP3 H165250 6.135 0.826 12.306 0.8535 1.1165 -2.4710 +51729TIP3 H265251 6.034 0.889 12.213 -0.2546 1.6047 -0.9822 +51730TIP3 OH265252 11.471 10.682 11.376 0.1653 0.4160 0.3022 +51730TIP3 H165253 11.452 10.771 11.404 0.6707 0.3848 0.7516 +51730TIP3 H265254 11.551 10.688 11.324 -0.2645 0.3378 -0.3968 +51731TIP3 OH265255 8.997 4.247 9.486 0.6531 -0.2823 -0.3282 +51731TIP3 H165256 9.023 4.333 9.453 -1.0904 1.0901 1.5742 +51731TIP3 H265257 9.076 4.213 9.527 1.0654 1.0243 0.0249 +51732TIP3 OH265258 3.539 0.499 14.591 -0.2945 0.0119 0.0774 +51732TIP3 H165259 3.588 0.516 14.511 -0.2005 0.4000 0.2163 +51732TIP3 H265260 3.541 0.582 14.639 0.1955 -0.3943 0.7808 +51733TIP3 OH265261 2.983 0.949 9.910 -0.0457 -0.7350 0.0660 +51733TIP3 H165262 2.971 0.901 9.828 1.2879 -4.8785 2.0278 +51733TIP3 H265263 2.902 0.935 9.959 0.2654 -0.8257 0.5680 +51734TIP3 OH265264 5.805 1.392 13.260 0.3531 0.6078 0.0636 +51734TIP3 H165265 5.876 1.455 13.267 1.5416 -0.7387 0.7663 +51734TIP3 H265266 5.833 1.319 13.315 -0.9551 -0.5295 -0.7227 +51735TIP3 OH265267 0.951 9.800 10.214 0.2151 0.4356 -0.0939 +51735TIP3 H165268 0.963 9.737 10.143 -0.2998 1.3046 -0.9721 +51735TIP3 H265269 0.994 9.760 10.289 -1.4007 -1.6664 -0.2104 +51736TIP3 OH265270 5.017 3.203 9.205 0.5115 -0.0836 0.6624 +51736TIP3 H165271 5.111 3.207 9.187 0.3558 1.6450 0.0632 +51736TIP3 H265272 4.976 3.202 9.118 -0.0525 1.5301 0.8672 +51737TIP3 OH265273 3.193 1.702 13.999 -0.0622 0.0802 -0.0039 +51737TIP3 H165274 3.242 1.777 14.031 -0.3856 0.4597 -0.3973 +51737TIP3 H265275 3.243 1.672 13.922 0.2925 -0.3648 0.3901 +51738TIP3 OH265276 4.538 3.200 8.784 0.9314 -0.1598 -0.4689 +51738TIP3 H165277 4.563 3.172 8.872 0.5374 -1.2409 -0.6869 +51738TIP3 H265278 4.448 3.170 8.774 0.2184 1.7930 -0.4847 +51739TIP3 OH265279 8.918 11.249 8.743 0.6582 -0.4402 0.0859 +51739TIP3 H165280 8.986 11.202 8.695 1.3290 -0.9062 1.4384 +51739TIP3 H265281 8.965 11.293 8.814 -0.3862 -0.3674 0.7525 +51740TIP3 OH265282 2.065 0.109 8.723 -0.2695 -0.6598 -0.3099 +51740TIP3 H165283 1.973 0.091 8.704 -0.5081 -0.8534 0.9465 +51740TIP3 H265284 2.063 0.180 8.787 0.4403 -0.8854 -0.0203 +51741TIP3 OH265285 2.065 8.325 13.592 -0.6387 0.2589 -0.0057 +51741TIP3 H165286 2.122 8.275 13.534 1.3740 0.2688 1.8373 +51741TIP3 H265287 2.057 8.411 13.549 0.2437 0.0526 -0.6150 +51742TIP3 OH265288 5.701 4.322 12.607 -0.2638 -0.3757 -0.1084 +51742TIP3 H165289 5.642 4.353 12.676 2.6237 1.5901 1.6927 +51742TIP3 H265290 5.728 4.402 12.562 0.5736 -1.2916 -1.2685 +51743TIP3 OH265291 9.295 3.176 7.554 -0.1232 0.3446 -0.1571 +51743TIP3 H165292 9.372 3.172 7.498 0.2807 0.7780 0.3670 +51743TIP3 H265293 9.231 3.120 7.509 0.3127 0.3925 -0.8582 +51744TIP3 OH265294 3.113 9.360 11.787 0.4818 0.2142 0.0604 +51744TIP3 H165295 3.113 9.454 11.771 0.2483 0.1576 -0.2886 +51744TIP3 H265296 3.129 9.351 11.881 2.2960 0.5500 -0.1830 +51745TIP3 OH265297 10.267 9.806 7.780 -0.5999 -0.1077 0.2474 +51745TIP3 H165298 10.243 9.886 7.732 -0.3095 0.8743 1.6807 +51745TIP3 H265299 10.194 9.792 7.841 -1.0954 -1.5017 -0.6207 +51746TIP3 OH265300 0.197 0.094 13.523 -0.6302 -1.0879 -0.2742 +51746TIP3 H165301 0.264 0.161 13.526 -0.7556 -0.9130 -1.0148 +51746TIP3 H265302 0.122 0.132 13.568 -1.3169 0.0124 -2.2299 +51747TIP3 OH265303 1.769 7.055 12.975 0.5548 -0.3254 -0.0162 +51747TIP3 H165304 1.766 7.139 13.019 1.0087 0.3925 -1.3007 +51747TIP3 H265305 1.795 6.993 13.043 0.4715 0.6060 0.8829 +51748TIP3 OH265306 0.041 8.175 12.025 -0.4313 -0.5610 0.2466 +51748TIP3 H165307 0.031 8.204 12.116 -0.7028 0.8645 -0.2191 +51748TIP3 H265308 0.135 8.185 12.007 -0.3612 -0.9339 0.3842 +51749TIP3 OH265309 1.779 1.472 13.030 0.0727 0.1944 -0.3374 +51749TIP3 H165310 1.845 1.533 12.996 1.4089 -1.1122 -0.2049 +51749TIP3 H265311 1.746 1.515 13.109 0.1012 1.2760 -0.8858 +51750TIP3 OH265312 9.984 7.344 11.361 -0.2814 -0.4677 0.4723 +51750TIP3 H165313 10.027 7.259 11.365 1.0023 0.1042 -0.4543 +51750TIP3 H265314 9.891 7.323 11.347 0.1857 -1.7085 -1.0437 +51751TIP3 OH265315 2.427 6.024 12.140 0.1203 -0.4021 -0.3539 +51751TIP3 H165316 2.501 6.002 12.196 1.0903 0.5941 -1.1899 +51751TIP3 H265317 2.360 6.056 12.201 0.6638 -0.5816 0.3539 +51752TIP3 OH265318 5.109 11.033 8.993 0.0918 -1.0504 -0.5403 +51752TIP3 H165319 5.168 10.987 9.053 -0.0385 -0.0409 0.3871 +51752TIP3 H265320 5.024 11.033 9.037 0.3113 0.9401 -0.0162 +51753TIP3 OH265321 1.646 0.775 13.103 0.8115 0.4062 0.1212 +51753TIP3 H165322 1.606 0.792 13.018 -1.1719 1.5519 1.2219 +51753TIP3 H265323 1.660 0.862 13.141 0.2463 -0.1104 1.5842 +51754TIP3 OH265324 1.838 8.534 9.155 -0.3398 -0.4611 -0.1060 +51754TIP3 H165325 1.852 8.440 9.167 0.5345 -0.3016 0.1689 +51754TIP3 H265326 1.874 8.554 9.069 0.9036 -0.1032 0.4780 +51755TIP3 OH265327 2.342 9.086 14.230 0.4024 -0.6728 0.0349 +51755TIP3 H165328 2.429 9.084 14.270 0.6109 -2.9726 -0.3781 +51755TIP3 H265329 2.357 9.065 14.138 -0.4030 1.2425 -0.5784 +51756TIP3 OH265330 9.224 0.006 8.827 -0.3572 -0.1471 0.1036 +51756TIP3 H165331 9.196 0.035 8.741 -1.1408 0.8799 0.6820 +51756TIP3 H265332 9.316 0.032 8.832 -0.1851 -0.5940 -0.5667 +51757TIP3 OH265333 5.283 7.281 10.776 -0.4307 0.2019 -0.1522 +51757TIP3 H165334 5.268 7.232 10.696 0.1428 -1.6173 0.8115 +51757TIP3 H265335 5.204 7.335 10.786 -2.6945 -2.9413 0.4084 +51758TIP3 OH265336 9.335 9.539 12.480 0.4372 -0.6774 -0.2469 +51758TIP3 H165337 9.290 9.455 12.477 -0.9850 0.0125 0.9695 +51758TIP3 H265338 9.424 9.519 12.451 0.0425 -2.5315 -0.2961 +51759TIP3 OH265339 5.754 8.317 9.552 -0.2202 0.1751 -0.4473 +51759TIP3 H165340 5.749 8.367 9.634 -0.2688 -0.3676 -0.1132 +51759TIP3 H265341 5.848 8.307 9.536 -0.2105 0.3729 -0.5108 +51760TIP3 OH265342 5.437 10.854 14.183 -0.0449 0.2529 0.1206 +51760TIP3 H165343 5.423 10.769 14.225 1.0798 -0.7101 -1.3204 +51760TIP3 H265344 5.531 10.857 14.167 -0.2286 1.2717 -0.8665 +51761TIP3 OH265345 7.851 7.715 11.336 0.6028 -0.2775 0.5453 +51761TIP3 H165346 7.863 7.674 11.250 1.0334 -1.0755 0.9686 +51761TIP3 H265347 7.857 7.642 11.398 0.2979 0.2873 1.2521 +51762TIP3 OH265348 10.863 11.188 10.674 0.1728 0.1428 0.2155 +51762TIP3 H165349 10.790 11.216 10.618 -0.1788 2.0341 1.5206 +51762TIP3 H265350 10.825 11.125 10.735 -0.0184 -0.0108 -0.0604 +51763TIP3 OH265351 8.726 4.326 13.905 0.2303 -0.0788 0.2604 +51763TIP3 H165352 8.815 4.362 13.904 0.4615 -0.6295 0.2781 +51763TIP3 H265353 8.682 4.369 13.832 0.3839 0.5127 0.5165 +51764TIP3 OH265354 7.906 5.161 9.400 -0.1599 0.3903 0.1017 +51764TIP3 H165355 7.861 5.227 9.453 0.5607 -0.1719 1.4548 +51764TIP3 H265356 7.944 5.101 9.464 0.5670 -0.4253 -1.0694 +51765TIP3 OH265357 0.878 5.809 11.243 0.0067 -0.4089 0.2188 +51765TIP3 H165358 0.844 5.730 11.202 -2.3220 0.2760 0.6828 +51765TIP3 H265359 0.852 5.880 11.184 1.7976 0.0869 -0.0443 +51766TIP3 OH265360 4.707 0.124 7.507 -0.4683 -0.1638 -0.5752 +51766TIP3 H165361 4.671 0.088 7.426 3.4828 -0.8739 -2.2538 +51766TIP3 H265362 4.734 0.213 7.483 0.6153 -0.3344 -0.0696 +51767TIP3 OH265363 3.207 0.479 14.599 0.1085 0.0110 0.4022 +51767TIP3 H165364 3.112 0.479 14.589 0.0550 1.2228 0.7729 +51767TIP3 H265365 3.236 0.403 14.549 -0.7917 1.3534 -2.3641 +51768TIP3 OH265366 8.027 5.048 13.513 -0.2187 0.6144 -0.8361 +51768TIP3 H165367 7.934 5.029 13.511 0.1487 -1.3705 -1.0607 +51768TIP3 H265368 8.039 5.102 13.592 -1.2160 -1.2303 0.6477 +51769TIP3 OH265369 9.094 1.459 13.744 0.0114 -0.1584 0.2356 +51769TIP3 H165370 9.031 1.404 13.697 -0.6218 0.6453 0.1233 +51769TIP3 H265371 9.041 1.526 13.787 0.6592 -0.4162 1.4696 +51770TIP3 OH265372 9.694 6.358 9.649 0.6310 0.2694 -0.1576 +51770TIP3 H165373 9.599 6.347 9.648 0.3452 2.2903 -0.1491 +51770TIP3 H265374 9.722 6.318 9.731 -0.3332 0.4219 0.2580 +51771TIP3 OH265375 1.703 9.806 12.386 0.1108 -0.1752 0.2452 +51771TIP3 H165376 1.687 9.734 12.446 -0.2295 -0.0590 0.2945 +51771TIP3 H265377 1.768 9.861 12.431 0.1099 -0.2664 0.3556 +51772TIP3 OH265378 2.749 5.640 12.719 0.3807 0.5963 -0.1415 +51772TIP3 H165379 2.729 5.549 12.742 0.7798 0.7510 0.8674 +51772TIP3 H265380 2.805 5.633 12.641 -0.4287 0.0291 -0.6866 +51773TIP3 OH265381 10.960 10.634 7.481 -0.5519 0.3415 -0.8399 +51773TIP3 H165382 11.003 10.549 7.487 -0.8750 0.1206 -1.5750 +51773TIP3 H265383 10.962 10.656 7.387 -0.2608 1.2532 -0.6379 +51774TIP3 OH265384 0.242 3.796 14.591 0.2770 0.1198 0.1910 +51774TIP3 H165385 0.160 3.786 14.544 -0.1776 0.2593 0.9290 +51774TIP3 H265386 0.223 3.861 14.659 1.1277 0.4991 0.0797 +51775TIP3 OH265387 6.236 4.730 11.808 -0.1115 -0.3526 -0.3678 +51775TIP3 H165388 6.317 4.781 11.810 0.5803 -1.4127 -0.5150 +51775TIP3 H265389 6.219 4.707 11.899 -0.1115 -0.3212 -0.3605 +51776TIP3 OH265390 9.713 4.108 11.891 -0.2025 0.0419 0.0094 +51776TIP3 H165391 9.808 4.122 11.885 0.1062 -0.9907 1.6278 +51776TIP3 H265392 9.696 4.034 11.833 0.0346 0.0345 -0.0514 +51777TIP3 OH265393 2.566 2.111 14.247 0.5927 -0.6219 -0.2647 +51777TIP3 H165394 2.473 2.090 14.248 0.3783 0.2686 -0.2439 +51777TIP3 H265395 2.603 2.061 14.320 -0.2852 0.7178 1.1760 +51778TIP3 OH265396 9.481 8.928 10.419 -0.2680 -0.0441 -0.0189 +51778TIP3 H165397 9.458 8.955 10.508 -0.3184 0.5112 -0.1971 +51778TIP3 H265398 9.401 8.885 10.386 -0.3414 -0.0030 0.1048 +51779TIP3 OH265399 0.888 5.505 11.605 0.1733 0.5094 0.1114 +51779TIP3 H165400 0.932 5.533 11.526 -0.0896 1.9409 0.4385 +51779TIP3 H265401 0.955 5.458 11.655 1.1179 1.8887 0.2103 +51780TIP3 OH265402 8.971 6.632 10.436 0.0780 0.0808 -0.0125 +51780TIP3 H165403 8.880 6.639 10.465 -0.4961 2.1649 -1.9932 +51780TIP3 H265404 8.966 6.582 10.354 1.1167 -2.1122 1.1867 +51781TIP3 OH265405 8.253 0.736 11.751 0.0585 0.3467 0.1261 +51781TIP3 H165406 8.182 0.683 11.788 0.1160 -0.1000 -0.3907 +51781TIP3 H265407 8.329 0.716 11.806 -0.2751 1.0442 0.8581 +51782TIP3 OH265408 11.159 6.691 13.378 -0.0834 -0.1896 -0.3578 +51782TIP3 H165409 11.135 6.784 13.381 -0.8669 -0.4237 1.4026 +51782TIP3 H265410 11.088 6.650 13.328 0.4034 0.1631 -1.3823 +51783TIP3 OH265411 7.960 1.430 11.198 0.1183 -0.5617 -0.9338 +51783TIP3 H165412 7.967 1.523 11.220 0.3689 -0.9793 0.9342 +51783TIP3 H265413 8.051 1.403 11.182 0.4493 -1.1105 1.5250 +51784TIP3 OH265414 1.979 0.876 8.892 -0.3740 -0.6438 0.5555 +51784TIP3 H165415 2.062 0.892 8.847 -0.9661 -0.0353 -0.3640 +51784TIP3 H265416 2.004 0.829 8.972 0.8237 -0.6916 0.1825 +51785TIP3 OH265417 8.141 4.075 7.641 0.2469 -0.1258 0.6332 +51785TIP3 H165418 8.135 4.093 7.547 0.0323 -1.5379 0.3558 +51785TIP3 H265419 8.201 4.001 7.647 0.6352 0.2538 1.6644 +51786TIP3 OH265420 2.221 2.526 13.718 0.1080 0.1330 0.0943 +51786TIP3 H165421 2.175 2.582 13.656 -0.0257 0.0744 0.1390 +51786TIP3 H265422 2.151 2.482 13.767 0.1697 -1.5049 -1.1979 +51787TIP3 OH265423 5.705 1.171 10.819 0.0656 0.4239 0.4176 +51787TIP3 H165424 5.644 1.098 10.830 0.8710 -0.1608 1.1460 +51787TIP3 H265425 5.678 1.213 10.738 -1.6028 0.4620 0.9481 +51788TIP3 OH265426 4.697 5.356 14.610 0.2347 0.0310 0.4778 +51788TIP3 H165427 4.618 5.303 14.615 1.7086 -2.2839 0.6900 +51788TIP3 H265428 4.694 5.397 14.523 -0.1956 -1.7428 -0.3802 +51789TIP3 OH265429 10.113 1.220 12.852 -0.0232 0.7858 0.0067 +51789TIP3 H165430 10.025 1.185 12.846 -0.3945 1.8059 -0.9116 +51789TIP3 H265431 10.153 1.200 12.767 0.2577 1.2460 0.0226 +51790TIP3 OH265432 7.355 6.671 10.241 0.0302 0.5679 -0.1679 +51790TIP3 H165433 7.328 6.579 10.245 -3.0401 1.3652 -0.6310 +51790TIP3 H265434 7.345 6.703 10.331 1.5590 0.4047 0.0973 +51791TIP3 OH265435 3.921 0.417 13.910 0.5602 -0.3767 0.3847 +51791TIP3 H165436 3.967 0.333 13.910 1.9917 0.3803 0.6272 +51791TIP3 H265437 3.905 0.434 13.817 1.9253 -0.0645 0.1845 +51792TIP3 OH265438 3.646 9.749 9.535 -0.2139 -0.3326 -0.0476 +51792TIP3 H165439 3.567 9.764 9.484 -1.3600 -0.6365 1.5743 +51792TIP3 H265440 3.679 9.665 9.504 -1.4862 -1.0300 0.4335 +51793TIP3 OH265441 0.658 10.691 7.299 -0.1452 -0.4808 0.0669 +51793TIP3 H165442 0.680 10.753 7.230 0.3414 -0.5966 0.1147 +51793TIP3 H265443 0.741 10.677 7.345 -0.0226 -1.9508 -0.5692 +51794TIP3 OH265444 3.867 5.445 12.411 0.1618 0.6839 -0.5493 +51794TIP3 H165445 3.811 5.370 12.429 2.2353 -0.9555 -0.4658 +51794TIP3 H265446 3.829 5.517 12.461 -1.3703 -0.5376 0.1235 +51795TIP3 OH265447 10.012 1.488 13.668 -0.3015 0.0002 0.3694 +51795TIP3 H165448 10.052 1.574 13.659 -0.7467 0.0752 -1.2026 +51795TIP3 H265449 9.917 1.505 13.671 -0.3491 -0.3575 1.3709 +51796TIP3 OH265450 0.664 0.428 13.810 0.1192 0.2544 -0.7938 +51796TIP3 H165451 0.637 0.458 13.896 -1.0249 1.6347 -1.5857 +51796TIP3 H265452 0.757 0.449 13.805 0.0599 0.6995 -0.1139 +51797TIP3 OH265453 8.853 9.545 14.200 0.1336 -0.1871 0.2734 +51797TIP3 H165454 8.872 9.633 14.168 -1.4798 0.3567 0.6797 +51797TIP3 H265455 8.902 9.538 14.282 0.6537 0.1502 -0.0059 +51798TIP3 OH265456 3.046 6.442 9.947 -0.3541 0.0105 0.0214 +51798TIP3 H165457 3.117 6.466 10.007 0.1729 -0.7660 -0.2874 +51798TIP3 H265458 3.005 6.526 9.925 0.8991 0.5631 -0.3327 +51799TIP3 OH265459 8.528 0.684 13.412 0.7970 0.4478 -0.4029 +51799TIP3 H165460 8.446 0.733 13.402 0.6289 0.2817 0.1124 +51799TIP3 H265461 8.583 0.716 13.341 -0.2354 -0.5169 -1.6959 +51800TIP3 OH265462 8.807 4.575 15.048 0.5098 0.0846 0.0778 +51800TIP3 H165463 8.782 4.559 14.957 0.7840 -0.1514 0.0439 +51800TIP3 H265464 8.903 4.570 15.048 0.5585 0.9416 0.2221 +51801TIP3 OH265465 9.442 1.980 11.084 -0.6804 0.2863 -0.3955 +51801TIP3 H165466 9.486 1.929 11.152 -0.7765 -0.3553 -0.8019 +51801TIP3 H265467 9.351 1.985 11.114 -1.3794 -2.3483 -1.7317 +51802TIP3 OH265468 6.402 2.465 12.113 0.0906 0.4363 0.1709 +51802TIP3 H165469 6.396 2.379 12.156 -1.2828 0.1343 -0.5746 +51802TIP3 H265470 6.464 2.514 12.168 1.1941 -1.1326 0.4028 +51803TIP3 OH265471 7.387 3.737 14.103 -0.2930 -0.3840 -0.2500 +51803TIP3 H165472 7.401 3.659 14.157 -0.6996 1.1296 2.1877 +51803TIP3 H265473 7.312 3.781 14.143 1.2183 2.3425 -0.2147 +51804TIP3 OH265474 9.662 0.701 11.685 0.0328 0.1382 -0.3062 +51804TIP3 H165475 9.663 0.797 11.687 -0.5153 0.1345 0.5403 +51804TIP3 H265476 9.706 0.675 11.766 -1.4263 -0.2978 0.3800 +51805TIP3 OH265477 4.467 2.118 8.943 0.0168 -0.2591 -0.3768 +51805TIP3 H165478 4.507 2.057 8.881 0.5441 -1.4988 1.1232 +51805TIP3 H265479 4.535 2.135 9.008 -0.6318 0.7426 0.0669 +51806TIP3 OH265480 10.025 6.321 9.168 -0.3312 -0.2392 0.3623 +51806TIP3 H165481 10.066 6.397 9.126 -0.1058 -0.2030 0.6444 +51806TIP3 H265482 10.028 6.252 9.102 -1.3089 0.2443 -0.2009 +51807TIP3 OH265483 8.568 4.282 14.788 -0.0518 0.2567 -0.3844 +51807TIP3 H165484 8.614 4.366 14.793 2.5476 -1.1403 2.4705 +51807TIP3 H265485 8.627 4.226 14.737 0.9472 -1.1872 2.1758 +51808TIP3 OH265486 9.108 10.514 13.636 0.8431 0.6443 0.4134 +51808TIP3 H165487 9.168 10.444 13.662 1.1615 1.1372 1.0377 +51808TIP3 H265488 9.157 10.563 13.570 0.7111 0.4153 0.1461 +51809TIP3 OH265489 10.615 8.566 12.561 -0.0254 -0.1936 -0.2362 +51809TIP3 H165490 10.557 8.495 12.535 1.1013 -0.7070 -1.4441 +51809TIP3 H265491 10.571 8.606 12.636 -2.0156 -0.4233 -1.2148 +51810TIP3 OH265492 2.300 5.217 11.603 0.6966 -0.2939 0.1996 +51810TIP3 H165493 2.344 5.297 11.632 0.7949 0.2377 -1.2947 +51810TIP3 H265494 2.344 5.146 11.650 0.1978 0.5650 2.0071 +51811TIP3 OH265495 9.696 4.954 10.975 0.5719 -0.4576 -0.2614 +51811TIP3 H165496 9.712 5.028 10.917 -0.6779 0.5731 0.6134 +51811TIP3 H265497 9.775 4.901 10.970 1.9305 1.4342 -0.2250 +51812TIP3 OH265498 7.796 9.682 7.389 -0.2231 0.5566 0.0923 +51812TIP3 H165499 7.829 9.602 7.349 -0.1341 -0.7371 2.5450 +51812TIP3 H265500 7.701 9.679 7.374 -0.1784 0.1658 -0.1237 +51813TIP3 OH265501 1.518 5.704 10.412 0.0119 0.4623 0.0443 +51813TIP3 H165502 1.603 5.695 10.455 -0.9409 -0.8768 1.7251 +51813TIP3 H265503 1.540 5.732 10.323 2.3188 -1.4760 -0.0873 +51814TIP3 OH265504 11.488 8.870 9.445 0.4059 0.2927 -0.2422 +51814TIP3 H165505 11.426 8.908 9.507 1.1654 1.6090 -0.2429 +51814TIP3 H265506 11.490 8.933 9.372 0.3321 -0.6836 -1.1218 +51815TIP3 OH265507 8.131 4.820 12.898 -0.1120 -0.4921 1.2652 +51815TIP3 H165508 8.224 4.820 12.919 0.0045 0.5725 0.8613 +51815TIP3 H265509 8.106 4.913 12.900 -0.7140 -0.5627 -0.4544 +51816TIP3 OH265510 6.039 7.437 13.479 -0.2246 0.2020 -0.1956 +51816TIP3 H165511 6.080 7.474 13.557 0.7699 -0.1588 -0.5413 +51816TIP3 H265512 5.975 7.375 13.513 -0.9756 1.2517 0.3585 +51817TIP3 OH265513 4.299 1.943 7.509 -0.2790 -0.4763 -0.1688 +51817TIP3 H165514 4.376 1.981 7.467 -0.6895 -0.2553 -0.7438 +51817TIP3 H265515 4.290 1.857 7.469 -0.1588 -0.6239 0.1182 +51818TIP3 OH265516 1.162 7.442 10.508 0.4039 0.3847 -0.2619 +51818TIP3 H165517 1.167 7.435 10.603 1.2676 -0.5606 -0.3590 +51818TIP3 H265518 1.252 7.430 10.479 0.1767 0.8813 -1.1873 +51819TIP3 OH265519 5.277 4.393 8.419 -0.0516 -0.2657 0.9046 +51819TIP3 H165520 5.295 4.364 8.509 1.4192 -0.9597 0.4189 +51819TIP3 H265521 5.363 4.391 8.376 -0.8014 -0.3305 -0.6281 +51820TIP3 OH265522 5.680 2.167 9.825 0.4578 0.2156 0.2691 +51820TIP3 H165523 5.741 2.238 9.804 -0.6651 1.2172 0.2672 +51820TIP3 H265524 5.714 2.129 9.906 1.1175 0.7119 0.2291 +51821TIP3 OH265525 10.055 9.455 9.764 -0.1441 -0.6846 0.1210 +51821TIP3 H165526 9.980 9.494 9.718 -0.2407 -0.9157 0.0824 +51821TIP3 H265527 10.114 9.427 9.694 1.0296 1.4815 0.1335 +51822TIP3 OH265528 4.324 8.461 11.649 -0.2571 -0.2907 -0.0228 +51822TIP3 H165529 4.358 8.396 11.587 -0.3685 -0.3984 0.0286 +51822TIP3 H265530 4.269 8.518 11.596 -1.0232 -0.8785 0.1232 +51823TIP3 OH265531 2.165 10.179 9.208 -0.0275 0.2284 -0.2066 +51823TIP3 H165532 2.120 10.187 9.124 2.7020 0.9958 -1.7417 +51823TIP3 H265533 2.227 10.107 9.195 -3.2536 -3.6175 3.1668 +51824TIP3 OH265534 4.854 7.191 14.414 0.0312 -0.4288 -0.0703 +51824TIP3 H165535 4.853 7.272 14.363 0.9364 -1.2965 -1.5329 +51824TIP3 H265536 4.916 7.207 14.484 -0.7894 0.5807 0.4572 +51825TIP3 OH265537 7.602 7.711 8.110 -0.3079 0.2509 0.6042 +51825TIP3 H165538 7.567 7.800 8.116 -1.1616 -0.0308 -0.0154 +51825TIP3 H265539 7.527 7.655 8.130 -0.7806 -0.4310 -2.4768 +51826TIP3 OH265540 9.180 6.429 12.672 0.7424 -0.2579 0.9092 +51826TIP3 H165541 9.263 6.431 12.720 0.9402 -2.2465 0.7155 +51826TIP3 H265542 9.189 6.357 12.611 0.0659 1.5042 -1.4037 +51827TIP3 OH265543 6.375 3.825 12.158 0.6383 0.1700 -0.1860 +51827TIP3 H165544 6.293 3.842 12.112 0.2096 1.6982 1.0510 +51827TIP3 H265545 6.392 3.905 12.207 1.0498 -1.3014 2.2868 +51828TIP3 OH265546 4.650 9.807 7.325 -0.1427 0.0481 -0.1335 +51828TIP3 H165547 4.719 9.844 7.380 -1.8291 0.7751 1.6314 +51828TIP3 H265548 4.613 9.737 7.378 -0.8527 -0.2493 -0.9966 +51829TIP3 OH265549 5.450 1.329 12.249 0.5333 -0.3023 -0.1107 +51829TIP3 H165550 5.386 1.305 12.181 1.0602 1.3399 -1.2458 +51829TIP3 H265551 5.475 1.246 12.289 1.0922 -1.5154 -2.7581 +51830TIP3 OH265552 7.263 11.363 10.737 0.2610 -0.1120 -0.1173 +51830TIP3 H165553 7.202 11.384 10.666 -1.2870 0.1341 1.2273 +51830TIP3 H265554 7.247 11.270 10.755 1.1304 -0.3478 -0.5111 +51831TIP3 OH265555 4.981 7.193 15.791 -0.4398 0.8103 0.0266 +51831TIP3 H165556 4.888 7.182 15.767 -0.3640 -0.3590 0.2131 +51831TIP3 H265557 4.993 7.136 15.867 0.6715 0.1227 -0.6365 +51832TIP3 OH265558 9.756 8.211 13.493 0.0691 -0.0493 -0.4143 +51832TIP3 H165559 9.665 8.236 13.503 0.3295 1.0363 -0.6373 +51832TIP3 H265560 9.803 8.294 13.484 1.0208 -0.6078 -0.7508 +51833TIP3 OH265561 7.893 2.012 10.750 0.0579 0.4410 0.1584 +51833TIP3 H165562 7.816 2.041 10.798 -0.9045 -0.5668 -0.7305 +51833TIP3 H265563 7.864 1.936 10.701 1.0079 1.3551 -1.9463 +51834TIP3 OH265564 6.512 0.692 9.438 0.4296 0.0616 0.0161 +51834TIP3 H165565 6.429 0.658 9.473 0.1374 -0.5585 -1.1921 +51834TIP3 H265566 6.579 0.655 9.495 0.0719 -2.0911 -0.8666 +51835TIP3 OH265567 9.692 8.167 10.892 0.1498 0.4650 -0.4680 +51835TIP3 H165568 9.759 8.225 10.926 -0.1425 1.4604 -1.5408 +51835TIP3 H265569 9.610 8.215 10.905 -0.3812 -0.6770 0.7074 +51836TIP3 OH265570 1.171 0.900 9.135 0.1199 -0.2908 0.2972 +51836TIP3 H165571 1.082 0.936 9.137 0.3500 0.2705 0.4952 +51836TIP3 H265572 1.222 0.957 9.192 0.9555 0.3110 -0.9970 +51837TIP3 OH265573 3.664 4.682 9.849 -0.5496 -0.3463 0.0879 +51837TIP3 H165574 3.601 4.615 9.822 -0.8120 0.1130 -0.4636 +51837TIP3 H265575 3.669 4.673 9.944 -1.8253 -0.0802 0.2052 +51838TIP3 OH265576 1.730 1.831 9.432 0.2153 0.4661 -0.2940 +51838TIP3 H165577 1.776 1.747 9.429 2.2509 1.5156 -0.2312 +51838TIP3 H265578 1.705 1.841 9.524 0.6436 0.2623 -0.1527 +51839TIP3 OH265579 7.641 5.095 11.368 0.3403 0.7398 -0.3453 +51839TIP3 H165580 7.619 5.147 11.446 0.2478 0.2583 -0.0479 +51839TIP3 H265581 7.686 5.018 11.403 0.9637 0.8841 -0.8276 +51840TIP3 OH265582 7.749 5.855 8.965 0.0054 -0.4347 0.5444 +51840TIP3 H165583 7.762 5.835 9.057 -0.0905 0.6221 0.7977 +51840TIP3 H265584 7.686 5.790 8.935 0.1017 -0.8397 1.1933 +51841TIP3 OH265585 5.038 10.551 10.399 -0.0953 -0.7138 -0.2017 +51841TIP3 H165586 5.038 10.532 10.493 -1.3597 0.3299 0.0336 +51841TIP3 H265587 4.981 10.484 10.362 -0.1875 -0.6805 -0.1215 +51842TIP3 OH265588 5.822 0.612 14.405 -0.0948 -0.6417 -0.0136 +51842TIP3 H165589 5.903 0.567 14.429 -0.7175 -1.1910 1.1288 +51842TIP3 H265590 5.819 0.689 14.462 -0.5085 -0.7790 0.1569 +51843TIP3 OH265591 8.162 1.783 9.036 0.4307 0.4044 0.2453 +51843TIP3 H165592 8.200 1.792 9.123 0.2380 -0.0000 0.3717 +51843TIP3 H265593 8.203 1.853 8.985 -1.1121 2.1023 1.2197 +51844TIP3 OH265594 5.188 1.012 12.228 -0.1931 -0.1829 -0.2366 +51844TIP3 H165595 5.136 0.945 12.273 0.3620 -0.3113 0.2357 +51844TIP3 H265596 5.276 1.003 12.266 1.3320 -2.7553 -3.7849 +51845TIP3 OH265597 1.089 0.812 9.684 0.6631 -0.1809 0.7701 +51845TIP3 H165598 1.076 0.907 9.690 0.6564 0.3554 -3.9277 +51845TIP3 H265599 1.006 0.774 9.712 -0.3261 1.4083 0.1065 +51846TIP3 OH265600 5.006 1.108 11.401 0.1066 0.0976 -0.2074 +51846TIP3 H165601 4.966 1.076 11.482 0.9583 -0.7876 -0.1232 +51846TIP3 H265602 5.099 1.116 11.422 0.3076 0.0147 -1.0622 +51847TIP3 OH265603 5.960 11.289 7.820 0.9366 -0.3286 -0.2426 +51847TIP3 H165604 5.938 11.196 7.818 2.9809 -0.8486 -1.6635 +51847TIP3 H265605 5.930 11.322 7.735 -0.2786 0.4874 0.4648 +51848TIP3 OH265606 2.468 10.529 11.879 -0.6351 -0.0073 0.7486 +51848TIP3 H165607 2.473 10.435 11.862 1.1433 0.1460 0.2173 +51848TIP3 H265608 2.509 10.570 11.803 -0.0063 1.1151 1.6462 +51849TIP3 OH265609 7.889 2.533 9.602 -0.3496 -0.4528 0.4408 +51849TIP3 H165610 7.812 2.505 9.553 0.2485 -1.9821 0.3086 +51849TIP3 H265611 7.963 2.506 9.548 0.3300 1.8526 0.0970 +51850TIP3 OH265612 1.411 0.099 13.256 0.0990 0.4757 0.7738 +51850TIP3 H165613 1.334 0.091 13.312 0.4500 0.6116 1.2821 +51850TIP3 H265614 1.463 0.020 13.275 0.2507 0.5551 0.6946 +51851TIP3 OH265615 6.072 8.355 15.109 0.4223 0.1827 0.1369 +51851TIP3 H165616 6.141 8.329 15.049 -1.2342 -0.0492 -1.7823 +51851TIP3 H265617 6.028 8.428 15.066 -2.5570 -1.7261 -0.3794 +51852TIP3 OH265618 11.297 9.501 12.108 -0.2013 0.7582 0.4119 +51852TIP3 H165619 11.344 9.511 12.191 -0.2984 -0.5741 0.6524 +51852TIP3 H265620 11.263 9.412 12.111 3.8620 -1.2242 -3.0876 +51853TIP3 OH265621 0.103 3.630 10.909 -0.3702 0.3831 0.1827 +51853TIP3 H165622 0.166 3.702 10.911 -0.5786 0.5515 1.6195 +51853TIP3 H265623 0.025 3.667 10.868 0.4108 0.1817 -1.5746 +51854TIP3 OH265624 9.717 1.185 10.777 -0.2312 -0.1916 -0.2659 +51854TIP3 H165625 9.674 1.258 10.733 -1.2257 -1.9225 -2.3188 +51854TIP3 H265626 9.648 1.142 10.826 0.4953 0.5657 1.5500 +51855TIP3 OH265627 11.028 4.144 9.992 -0.0799 0.0802 0.2680 +51855TIP3 H165628 10.945 4.157 10.037 -0.7406 -1.8843 -0.2894 +51855TIP3 H265629 11.006 4.089 9.916 1.6074 0.1395 -0.3136 +51856TIP3 OH265630 5.521 6.264 11.668 -0.5061 0.2481 0.2164 +51856TIP3 H165631 5.576 6.198 11.710 -0.0526 -0.3708 -1.2777 +51856TIP3 H265632 5.583 6.329 11.634 -0.5528 -0.7347 -1.9652 +51857TIP3 OH265633 0.410 6.508 12.358 -0.1198 -0.5776 -0.2291 +51857TIP3 H165634 0.470 6.554 12.416 -0.5434 1.1287 -1.0746 +51857TIP3 H265635 0.381 6.432 12.408 0.7653 -0.0407 1.1526 +51858TIP3 OH265636 4.706 1.878 9.997 -0.6943 0.2777 -0.9229 +51858TIP3 H165637 4.728 1.834 10.080 1.0457 -0.6766 -1.8287 +51858TIP3 H265638 4.627 1.834 9.967 -1.1643 0.4192 0.0841 +51859TIP3 OH265639 7.323 9.160 9.311 -0.4956 -0.0136 -0.2946 +51859TIP3 H165640 7.296 9.070 9.333 -1.7394 0.7858 1.7923 +51859TIP3 H265641 7.254 9.215 9.348 0.5284 1.8546 -1.0229 +51860TIP3 OH265642 11.026 3.845 14.850 -0.0310 -0.1057 0.3461 +51860TIP3 H165643 11.077 3.925 14.835 1.5774 -0.8415 1.4908 +51860TIP3 H265644 11.029 3.799 14.766 -0.9006 0.9613 -0.3009 +51861TIP3 OH265645 2.549 1.735 11.103 0.0857 0.1238 -0.0910 +51861TIP3 H165646 2.512 1.744 11.191 0.8209 0.5108 0.1847 +51861TIP3 H265647 2.496 1.667 11.062 0.8651 -1.3906 1.2812 +51862TIP3 OH265648 0.151 8.492 13.130 0.1208 -0.1020 -0.2329 +51862TIP3 H165649 0.188 8.443 13.056 0.6351 -1.5152 0.9083 +51862TIP3 H265650 0.096 8.428 13.176 2.2271 -0.2321 2.3287 +51863TIP3 OH265651 2.033 0.764 13.857 -0.4479 -0.0038 -0.3299 +51863TIP3 H165652 2.028 0.668 13.858 1.1728 -0.1161 -0.1649 +51863TIP3 H265653 2.085 0.783 13.779 -1.5366 0.8149 -0.8832 +51864TIP3 OH265654 8.414 0.448 10.085 -0.0865 0.2624 -0.0011 +51864TIP3 H165655 8.502 0.480 10.106 -0.1037 2.5014 -2.7182 +51864TIP3 H265656 8.365 0.527 10.061 -2.8833 -0.9278 1.3336 +51865TIP3 OH265657 7.043 1.300 12.131 -0.3247 0.0563 -0.5942 +51865TIP3 H165658 7.089 1.383 12.141 -1.2705 0.6726 -1.1189 +51865TIP3 H265659 6.975 1.318 12.066 0.4100 -1.5430 -1.9008 +51866TIP3 OH265660 2.320 11.051 9.834 0.3922 0.0356 -0.5330 +51866TIP3 H165661 2.311 11.048 9.739 0.8969 1.2191 -0.6286 +51866TIP3 H265662 2.328 11.144 9.855 -1.7731 -0.0300 0.8724 +51867TIP3 OH265663 0.117 1.850 12.077 0.4577 -0.4199 -0.1756 +51867TIP3 H165664 0.097 1.791 12.004 -1.4074 0.1500 -0.1604 +51867TIP3 H265665 0.045 1.839 12.138 0.6784 1.0103 0.3887 +51868TIP3 OH265666 2.693 2.599 11.686 -0.6898 -0.4129 0.1943 +51868TIP3 H165667 2.733 2.516 11.658 -1.0432 -0.0369 -1.5783 +51868TIP3 H265668 2.760 2.665 11.672 -0.5765 -0.3214 1.1290 +51869TIP3 OH265669 7.448 5.868 9.405 -0.7851 0.2706 -0.5721 +51869TIP3 H165670 7.402 5.951 9.415 -0.2200 0.8001 -2.1058 +51869TIP3 H265671 7.422 5.836 9.319 0.7566 -0.0266 -0.9552 +51870TIP3 OH265672 11.512 5.715 12.556 0.4362 0.3614 0.4781 +51870TIP3 H165673 11.541 5.624 12.547 -1.8873 -0.3568 -0.3733 +51870TIP3 H265674 11.536 5.756 12.473 -0.7055 -0.1524 -0.1168 +51871TIP3 OH265675 10.197 10.498 9.316 -0.1792 -0.1903 0.1770 +51871TIP3 H165676 10.207 10.509 9.410 2.3410 -0.2928 0.0104 +51871TIP3 H265677 10.115 10.542 9.294 -1.1314 -0.7207 2.4791 +51872TIP3 OH265678 0.217 4.908 13.586 0.0489 -0.2679 -0.3705 +51872TIP3 H165679 0.168 4.860 13.653 -1.0848 1.4967 0.1059 +51872TIP3 H265680 0.151 4.938 13.524 0.6767 0.9401 -0.4870 +51873TIP3 OH265681 11.209 1.011 13.401 0.0898 -0.2616 -0.4141 +51873TIP3 H165682 11.142 1.055 13.454 0.9029 -1.0282 1.3579 +51873TIP3 H265683 11.286 1.066 13.410 0.3336 -0.5843 -0.5161 +51874TIP3 OH265684 10.563 7.435 7.935 0.4674 0.2169 0.3423 +51874TIP3 H165685 10.471 7.450 7.958 -0.3869 -0.3335 -2.3862 +51874TIP3 H265686 10.566 7.346 7.902 2.1907 -0.0696 1.1770 +51875TIP3 OH265687 5.805 1.940 12.292 -0.3438 0.0704 -0.2577 +51875TIP3 H165688 5.803 1.982 12.205 0.7750 -0.0410 -0.3520 +51875TIP3 H265689 5.773 1.851 12.277 0.6131 -0.2024 -0.7125 +51876TIP3 OH265690 9.413 8.872 8.824 -0.1945 0.1738 0.1062 +51876TIP3 H165691 9.390 8.872 8.917 0.5385 0.2543 0.2991 +51876TIP3 H265692 9.366 8.798 8.787 -0.6121 0.2360 0.5147 +51877TIP3 OH265693 3.982 0.133 13.973 -0.1964 -0.4425 -0.1985 +51877TIP3 H165694 4.076 0.120 13.961 -0.5038 -2.0370 -1.2239 +51877TIP3 H265695 3.966 0.114 14.065 0.5574 0.4996 0.1489 +51878TIP3 OH265696 0.559 8.147 13.322 0.4338 -0.4048 0.0375 +51878TIP3 H165697 0.643 8.128 13.281 0.8510 0.3732 0.4987 +51878TIP3 H265698 0.501 8.078 13.292 1.4140 -1.3507 0.2601 +51879TIP3 OH265699 2.393 8.078 12.509 -0.3228 -0.0924 0.3969 +51879TIP3 H165700 2.365 8.010 12.448 1.5668 0.6472 -1.4195 +51879TIP3 H265701 2.348 8.158 12.479 -2.5521 -0.4038 2.5322 +51880TIP3 OH265702 8.503 0.523 13.095 -0.1215 -0.1913 -0.1977 +51880TIP3 H165703 8.513 0.443 13.146 -1.4757 -0.1501 0.1599 +51880TIP3 H265704 8.438 0.501 13.028 -1.6108 0.9746 0.7827 +51881TIP3 OH265705 3.772 2.706 14.289 -0.0409 0.2588 0.0757 +51881TIP3 H165706 3.808 2.628 14.247 -0.3273 -0.2845 0.8241 +51881TIP3 H265707 3.686 2.716 14.249 0.5286 1.0048 -1.0193 +51882TIP3 OH265708 8.191 10.320 12.514 -0.3778 -0.0606 -0.2144 +51882TIP3 H165709 8.197 10.272 12.432 -0.9011 4.0414 -2.9159 +51882TIP3 H265710 8.282 10.340 12.537 -0.3121 1.2315 -1.4808 +51883TIP3 OH265711 1.653 6.868 9.662 0.0029 0.1319 -0.8740 +51883TIP3 H165712 1.716 6.799 9.639 -1.0379 -1.4065 0.6368 +51883TIP3 H265713 1.705 6.933 9.709 1.0627 0.6075 -2.5855 +51884TIP3 OH265714 11.021 7.008 11.027 -0.3515 -0.4106 -0.3314 +51884TIP3 H165715 11.034 7.075 10.959 1.3186 -0.2184 0.1379 +51884TIP3 H265716 10.983 7.056 11.101 -1.8685 -0.5589 -0.9793 +51885TIP3 OH265717 5.315 8.921 10.393 -0.5201 0.4880 -0.0573 +51885TIP3 H165718 5.284 9.011 10.401 1.5234 1.3896 -1.3070 +51885TIP3 H265719 5.354 8.902 10.479 -1.0762 0.7431 0.2559 +51886TIP3 OH265720 3.837 3.690 14.500 0.1619 -0.4653 0.0257 +51886TIP3 H165721 3.905 3.643 14.453 -0.8390 -0.7131 -1.2355 +51886TIP3 H265722 3.883 3.759 14.548 1.3573 -1.1002 -0.1854 +51887TIP3 OH265723 10.850 6.881 11.934 -0.4929 0.3494 0.0358 +51887TIP3 H165724 10.857 6.797 11.980 -1.3704 0.7369 0.9266 +51887TIP3 H265725 10.939 6.900 11.905 -0.4587 -1.4163 -1.1804 +51888TIP3 OH265726 7.058 6.373 13.481 0.0563 -0.5875 0.1750 +51888TIP3 H165727 6.973 6.336 13.507 -0.3929 1.0827 1.1738 +51888TIP3 H265728 7.058 6.366 13.385 -0.5838 -1.8656 0.2357 +51889TIP3 OH265729 7.989 9.633 13.787 -0.2231 -0.1229 0.2490 +51889TIP3 H165730 7.900 9.612 13.756 0.6747 -1.9094 -1.3720 +51889TIP3 H265731 8.006 9.566 13.854 0.7549 -1.4214 -1.2273 +51890TIP3 OH265732 5.050 7.073 13.843 -0.2585 -0.1707 0.4714 +51890TIP3 H165733 5.117 7.116 13.897 -0.8429 1.8899 -0.3472 +51890TIP3 H265734 4.968 7.116 13.868 -0.6515 0.3194 -1.5112 +51891TIP3 OH265735 1.347 11.010 14.807 -0.1792 -0.3401 -0.6738 +51891TIP3 H165736 1.428 10.997 14.856 -0.0199 1.1005 -0.4973 +51891TIP3 H265737 1.286 10.946 14.843 0.1832 0.1283 0.8450 +51892TIP3 OH265738 8.581 0.979 9.964 0.1559 -0.0069 0.0595 +51892TIP3 H165739 8.493 1.005 9.989 -0.0490 -1.4901 0.9499 +51892TIP3 H265740 8.599 1.031 9.885 -1.4187 0.4756 -0.0197 +51893TIP3 OH265741 4.982 8.901 13.734 -0.8910 -0.0991 -0.1315 +51893TIP3 H165742 5.031 8.911 13.653 -0.8084 -1.5264 -0.2881 +51893TIP3 H265743 5.008 8.975 13.788 0.8024 -0.3645 -0.5351 +51894TIP3 OH265744 9.712 1.507 8.523 -0.3315 0.0641 -0.4056 +51894TIP3 H165745 9.716 1.509 8.427 2.3698 -0.7263 -0.3867 +51894TIP3 H265746 9.793 1.463 8.550 -1.0528 0.1712 2.2578 +51895TIP3 OH265747 9.510 2.987 14.963 0.1435 0.2214 0.1722 +51895TIP3 H165748 9.522 2.959 15.053 -0.9363 0.5231 0.4278 +51895TIP3 H265749 9.587 3.041 14.944 0.1533 0.5459 1.0749 +51896TIP3 OH265750 2.790 5.214 10.517 -0.1153 -0.7698 -0.1920 +51896TIP3 H165751 2.858 5.268 10.557 -0.2134 -1.7736 1.3808 +51896TIP3 H265752 2.739 5.181 10.590 -4.2114 2.2415 -1.2807 +51897TIP3 OH265753 9.271 3.028 13.274 -0.1621 0.2134 0.0041 +51897TIP3 H165754 9.217 2.985 13.207 -0.9919 0.8718 0.2307 +51897TIP3 H265755 9.262 3.122 13.255 1.0266 0.3333 -0.0326 +51898TIP3 OH265756 8.130 5.016 14.045 0.0957 -0.3357 -0.1423 +51898TIP3 H165757 8.056 4.960 14.071 0.8215 -0.8567 0.8845 +51898TIP3 H265758 8.176 5.034 14.127 0.8058 0.4250 -0.6975 +51899TIP3 OH265759 6.366 10.337 14.028 0.0174 -0.2587 -0.6351 +51899TIP3 H165760 6.328 10.265 14.080 0.2250 -0.3904 -0.6639 +51899TIP3 H265761 6.319 10.333 13.945 -0.2126 -0.1434 -0.5127 +51900TIP3 OH265762 6.363 1.207 12.323 -0.1292 -0.1814 -0.3898 +51900TIP3 H165763 6.366 1.112 12.322 0.4759 -0.1757 0.1164 +51900TIP3 H265764 6.429 1.234 12.259 -1.6885 -0.0968 -2.0246 +51901TIP3 OH265765 8.865 7.492 7.473 0.3727 -0.2991 0.2795 +51901TIP3 H165766 8.880 7.528 7.560 2.9806 -2.3358 0.8020 +51901TIP3 H265767 8.942 7.438 7.455 -0.8497 -1.3218 -2.6041 +51902TIP3 OH265768 5.242 9.761 13.455 0.2754 0.0344 0.2520 +51902TIP3 H165769 5.298 9.685 13.444 -0.2158 -0.2628 -0.2512 +51902TIP3 H265770 5.284 9.812 13.524 -0.3731 -1.5997 1.9390 +51903TIP3 OH265771 9.408 2.817 9.490 0.2961 -0.1321 0.3432 +51903TIP3 H165772 9.391 2.725 9.469 -1.5635 0.0429 0.8853 +51903TIP3 H265773 9.397 2.863 9.407 -1.1767 -0.1400 0.5095 +51904TIP3 OH265774 8.670 0.373 12.422 -0.8057 0.3494 -0.7221 +51904TIP3 H165775 8.759 0.389 12.454 -0.5372 -2.1885 0.0314 +51904TIP3 H265776 8.622 0.453 12.445 1.0360 1.4034 -0.3154 +51905TIP3 OH265777 4.094 10.019 7.421 0.3607 -0.5177 0.0450 +51905TIP3 H165778 4.170 10.066 7.456 0.5502 -1.2761 0.6975 +51905TIP3 H265779 4.103 10.026 7.326 0.8223 0.0603 0.1245 +51906TIP3 OH265780 6.234 3.193 11.276 0.7337 -0.1630 0.0154 +51906TIP3 H165781 6.273 3.189 11.363 2.7467 -1.3901 -0.8649 +51906TIP3 H265782 6.308 3.205 11.217 -0.2971 -1.6708 -1.7126 +51907TIP3 OH265783 3.696 3.898 13.752 0.3969 0.7116 -0.3767 +51907TIP3 H165784 3.659 3.951 13.822 0.8516 0.4732 0.0478 +51907TIP3 H265785 3.679 3.808 13.779 2.0194 0.5629 0.2521 +51908TIP3 OH265786 1.147 6.583 11.034 -0.3706 -0.4652 0.0823 +51908TIP3 H165787 1.193 6.596 11.117 -1.1776 -1.2876 0.6771 +51908TIP3 H265788 1.211 6.608 10.967 0.3646 0.0114 0.9408 +51909TIP3 OH265789 1.972 3.322 13.568 -0.3346 -0.1974 0.1185 +51909TIP3 H165790 2.058 3.318 13.525 -0.6780 1.2622 -0.7875 +51909TIP3 H265791 1.993 3.338 13.660 0.3986 0.8239 -0.1942 +51910TIP3 OH265792 5.655 9.473 8.975 -0.3122 0.4626 -0.9965 +51910TIP3 H165793 5.644 9.515 9.060 0.5945 1.7346 -1.4634 +51910TIP3 H265794 5.696 9.389 8.994 -0.6357 0.4890 -0.1485 +51911TIP3 OH265795 7.424 0.866 9.685 0.1277 0.7074 -0.3012 +51911TIP3 H165796 7.491 0.826 9.742 -0.2604 -0.0152 -0.3408 +51911TIP3 H265797 7.415 0.955 9.718 0.3251 0.4744 0.4037 +51912TIP3 OH265798 10.102 1.816 10.293 0.4787 -0.2575 0.5541 +51912TIP3 H165799 10.156 1.787 10.367 -0.8624 -0.9308 1.3020 +51912TIP3 H265800 10.150 1.890 10.256 0.8343 0.5879 2.5603 +51913TIP3 OH265801 11.175 2.014 11.191 -0.0196 0.1108 0.3489 +51913TIP3 H165802 11.270 2.030 11.188 0.0625 -0.3868 0.2849 +51913TIP3 H265803 11.152 2.023 11.283 -0.1287 1.4478 0.2191 +51914TIP3 OH265804 3.892 0.905 9.439 -0.2621 -0.1571 0.1772 +51914TIP3 H165805 3.892 0.962 9.363 1.9207 -0.0716 0.1795 +51914TIP3 H265806 3.948 0.950 9.503 -1.2915 -0.6690 1.5075 +51915TIP3 OH265807 1.267 4.442 13.381 0.0726 -0.2396 -0.6043 +51915TIP3 H165808 1.300 4.481 13.462 -0.0443 -0.3846 -0.4865 +51915TIP3 H265809 1.236 4.517 13.330 0.9278 -0.0691 -0.8762 +51916TIP3 OH265810 2.320 3.214 8.001 -0.3568 -0.3701 0.0948 +51916TIP3 H165811 2.414 3.229 8.012 -0.3924 -0.2621 0.2670 +51916TIP3 H265812 2.313 3.128 7.959 -0.0883 0.6091 -2.1227 +51917TIP3 OH265813 1.006 0.061 14.170 0.4590 -0.3248 0.2080 +51917TIP3 H165814 1.034 0.083 14.081 0.6708 -1.3055 0.0195 +51917TIP3 H265815 1.029 0.138 14.222 -0.6048 0.6821 -0.7613 +51918TIP3 OH265816 1.625 10.805 10.296 0.1369 -0.2814 -0.1835 +51918TIP3 H165817 1.658 10.831 10.382 0.4617 -0.5066 -0.2380 +51918TIP3 H265818 1.628 10.710 10.296 -0.3669 -0.3026 -0.2520 +51919TIP3 OH265819 7.167 7.172 10.045 -0.1953 -0.5063 -0.0938 +51919TIP3 H165820 7.202 7.255 10.013 -0.7227 -0.5055 -0.7011 +51919TIP3 H265821 7.143 7.189 10.136 -0.1711 -0.0282 -0.1741 +51920TIP3 OH265822 6.378 8.853 13.537 -0.2124 -0.3450 1.2347 +51920TIP3 H165823 6.393 8.770 13.492 1.9371 -0.2467 1.7039 +51920TIP3 H265824 6.356 8.828 13.627 -0.1794 -0.4091 1.2254 +51921TIP3 OH265825 0.273 2.864 14.773 0.2875 0.2507 0.7769 +51921TIP3 H165826 0.250 2.954 14.796 -1.5981 0.5043 -1.7619 +51921TIP3 H265827 0.233 2.810 14.841 -0.4629 1.2139 1.1139 +51922TIP3 OH265828 9.424 4.011 13.428 0.2224 0.0713 -0.3838 +51922TIP3 H165829 9.473 4.043 13.503 2.3076 0.1286 -1.6897 +51922TIP3 H265830 9.380 4.088 13.392 -2.6050 -0.2980 1.9243 +51923TIP3 OH265831 6.834 0.576 10.856 -0.2437 0.4375 -0.4964 +51923TIP3 H165832 6.797 0.655 10.895 -0.0848 1.5425 -2.4894 +51923TIP3 H265833 6.828 0.590 10.762 4.4872 0.4266 -1.0466 +51924TIP3 OH265834 4.213 1.707 12.374 0.0477 -0.2301 -0.4664 +51924TIP3 H165835 4.204 1.671 12.462 1.3619 1.7747 0.5666 +51924TIP3 H265836 4.129 1.748 12.356 -0.3224 -0.8900 -0.2840 +51925TIP3 OH265837 1.594 4.092 9.901 -0.6590 0.4333 0.5283 +51925TIP3 H165838 1.514 4.116 9.948 -1.4455 0.6857 -0.8762 +51925TIP3 H265839 1.563 4.039 9.827 0.4157 0.9872 -0.3498 +51926TIP3 OH265840 5.712 5.793 13.909 -0.0961 0.2294 1.0570 +51926TIP3 H165841 5.666 5.825 13.987 -0.4382 -0.4121 1.1292 +51926TIP3 H265842 5.653 5.812 13.836 0.2945 0.9753 0.9297 +51927TIP3 OH265843 11.503 1.036 10.144 -0.5298 -0.2804 0.6739 +51927TIP3 H165844 11.409 1.022 10.155 -0.3889 -1.2570 0.7178 +51927TIP3 H265845 11.540 0.948 10.135 0.4631 0.0586 1.2810 +51928TIP3 OH265846 8.731 4.153 12.226 -0.0462 0.6703 -0.0806 +51928TIP3 H165847 8.765 4.137 12.138 0.0942 -2.3487 0.4296 +51928TIP3 H265848 8.640 4.124 12.221 -0.3487 1.4793 0.5445 +51929TIP3 OH265849 1.959 11.170 12.370 0.2471 -0.3278 0.5659 +51929TIP3 H165850 1.909 11.112 12.313 0.9995 -0.1936 -0.2711 +51929TIP3 H265851 2.050 11.156 12.344 0.5596 0.1542 1.3611 +51930TIP3 OH265852 9.219 0.916 13.090 0.3405 0.1811 0.2436 +51930TIP3 H165853 9.135 0.897 13.132 0.2106 0.9377 0.3353 +51930TIP3 H265854 9.211 0.875 13.003 -0.0396 0.0560 0.3326 +51931TIP3 OH265855 7.668 0.845 10.495 0.2662 -0.4535 -0.5338 +51931TIP3 H165856 7.684 0.940 10.493 -0.2263 -0.3594 -3.3357 +51931TIP3 H265857 7.719 0.815 10.570 0.9561 1.9334 0.0684 +51932TIP3 OH265858 6.357 8.517 11.377 0.4270 -0.1106 0.3917 +51932TIP3 H165859 6.354 8.422 11.374 -0.8189 -0.1580 1.7167 +51932TIP3 H265860 6.436 8.541 11.329 0.6957 -1.7996 -0.0594 +51933TIP3 OH265861 5.982 10.002 12.078 -0.1243 -0.1793 -0.7928 +51933TIP3 H165862 6.037 10.044 12.145 -0.6644 -1.4067 0.4764 +51933TIP3 H265863 5.896 10.043 12.090 -0.5759 -1.3454 0.2487 +51934TIP3 OH265864 1.723 7.379 12.295 -0.4711 0.7014 -0.6221 +51934TIP3 H165865 1.644 7.326 12.307 -0.9017 1.4091 -0.2585 +51934TIP3 H265866 1.769 7.372 12.379 -0.7492 1.2552 -0.4229 +51935TIP3 OH265867 0.576 7.604 11.392 0.5319 0.2795 -0.2054 +51935TIP3 H165868 0.654 7.639 11.436 1.1476 -0.4971 -0.6481 +51935TIP3 H265869 0.599 7.513 11.372 -0.4257 0.0963 -0.5067 +51936TIP3 OH265870 2.094 1.964 8.608 0.1774 -0.4687 -0.3768 +51936TIP3 H165871 2.149 1.925 8.541 0.3313 0.8682 -1.0552 +51936TIP3 H265872 2.063 2.046 8.570 -0.4178 -0.0858 0.8605 +51937TIP3 OH265873 3.781 2.258 12.896 0.0951 -0.0306 0.2971 +51937TIP3 H165874 3.781 2.205 12.816 -0.0509 2.2355 -1.3149 +51937TIP3 H265875 3.864 2.305 12.894 -0.8565 1.7620 0.1995 +51938TIP3 OH265876 0.219 6.874 10.392 0.2418 -0.2266 0.2783 +51938TIP3 H165877 0.207 6.779 10.388 -1.0647 -0.1408 1.4802 +51938TIP3 H265878 0.291 6.886 10.453 0.3459 -0.4486 0.2014 +51939TIP3 OH265879 5.754 9.706 10.112 0.1113 -0.4187 -0.1867 +51939TIP3 H165880 5.786 9.785 10.069 1.4095 0.3395 1.9839 +51939TIP3 H265881 5.662 9.701 10.088 0.0942 1.5367 -0.7003 +51940TIP3 OH265882 2.937 8.786 7.908 0.3667 0.1295 0.1851 +51940TIP3 H165883 2.914 8.850 7.840 -0.6726 1.0135 1.3389 +51940TIP3 H265884 2.904 8.703 7.874 1.0842 0.2974 -0.9992 +51941TIP3 OH265885 3.321 8.046 14.874 -0.3429 0.2790 0.6213 +51941TIP3 H165886 3.352 8.089 14.954 -0.9503 1.4147 0.2691 +51941TIP3 H265887 3.358 7.957 14.878 1.2296 0.9172 1.2121 +51942TIP3 OH265888 2.852 9.141 13.183 0.6877 -0.5274 0.3655 +51942TIP3 H165889 2.939 9.104 13.197 0.7331 -0.3791 0.4714 +51942TIP3 H265890 2.866 9.215 13.124 0.6322 -0.5004 0.3863 +51943TIP3 OH265891 0.187 4.967 9.681 0.0045 0.0762 -0.1372 +51943TIP3 H165892 0.270 4.921 9.667 -0.3193 -0.3168 -0.8107 +51943TIP3 H265893 0.156 4.935 9.766 -0.9781 -2.2099 -1.2526 +51944TIP3 OH265894 11.226 2.965 7.061 0.5795 -0.8390 -0.4331 +51944TIP3 H165895 11.132 2.968 7.075 0.9596 0.1625 2.5261 +51944TIP3 H265896 11.251 2.876 7.086 0.4510 -1.1120 -1.2400 +51945TIP3 OH265897 7.000 2.806 9.489 -0.5730 -0.6350 0.1410 +51945TIP3 H165898 7.046 2.768 9.564 -0.2338 1.5899 1.1208 +51945TIP3 H265899 6.911 2.823 9.521 0.0220 1.8739 0.6727 +51946TIP3 OH265900 10.866 10.514 10.040 -0.2323 -0.3892 -0.0951 +51946TIP3 H165901 10.937 10.450 10.044 -0.6434 -0.7879 2.1697 +51946TIP3 H265902 10.877 10.567 10.118 -0.9355 1.2273 -1.0500 +51947TIP3 OH265903 8.343 8.426 12.157 0.3026 -0.0099 -0.0759 +51947TIP3 H165904 8.426 8.430 12.204 1.4319 -2.0426 -1.7000 +51947TIP3 H265905 8.362 8.467 12.072 -0.5707 0.1102 -0.2220 +51948TIP3 OH265906 4.820 11.402 10.391 -0.3033 0.3171 -0.1351 +51948TIP3 H165907 4.863 11.385 10.307 0.5735 0.3597 0.2846 +51948TIP3 H265908 4.749 11.338 10.396 0.8402 -1.0172 -0.0661 +51949TIP3 OH265909 0.684 10.101 13.620 0.3469 -0.1478 -0.6790 +51949TIP3 H165910 0.601 10.076 13.659 0.2390 0.8092 -0.2579 +51949TIP3 H265911 0.665 10.184 13.575 0.7387 -0.6483 -1.8065 +51950TIP3 OH265912 6.292 5.063 8.374 0.3772 -0.4851 -0.4886 +51950TIP3 H165913 6.323 4.989 8.323 0.4019 -1.9657 1.5417 +51950TIP3 H265914 6.356 5.072 8.445 -0.7402 0.1025 0.4912 +51951TIP3 OH265915 1.018 4.474 11.018 -0.0669 -0.4014 -0.0673 +51951TIP3 H165916 1.093 4.419 10.993 0.6760 -0.1024 1.3896 +51951TIP3 H265917 0.961 4.415 11.067 1.8360 0.4787 3.5830 +51952TIP3 OH265918 3.138 6.155 9.472 0.0899 0.2926 -0.0743 +51952TIP3 H165919 3.124 6.225 9.535 -0.4539 0.5892 -0.5178 +51952TIP3 H265920 3.191 6.091 9.519 0.3031 0.8427 0.4443 +51953TIP3 OH265921 0.495 3.903 11.551 0.3872 0.3425 -0.2440 +51953TIP3 H165922 0.504 3.828 11.492 -1.8299 0.3333 -0.6444 +51953TIP3 H265923 0.575 3.901 11.604 1.8778 -0.4041 -2.3559 +51954TIP3 OH265924 11.010 5.270 13.032 -0.3335 -0.2393 0.2057 +51954TIP3 H165925 10.945 5.297 13.097 -0.2661 -1.0881 0.6366 +51954TIP3 H265926 11.045 5.188 13.066 1.1692 0.3384 0.1313 +51955TIP3 OH265927 10.171 2.644 13.607 0.6127 -0.3378 0.4907 +51955TIP3 H165928 10.123 2.724 13.630 1.2574 0.3875 -0.5814 +51955TIP3 H265929 10.262 2.663 13.628 0.5765 -1.3935 1.7029 +51956TIP3 OH265930 2.795 4.198 10.614 -0.3565 -0.7692 -0.6799 +51956TIP3 H165931 2.709 4.228 10.642 -0.4623 -0.3089 -1.4526 +51956TIP3 H265932 2.811 4.118 10.664 -0.8195 -0.3459 0.1582 +51957TIP3 OH265933 9.809 10.238 8.540 0.5103 0.2545 -0.5256 +51957TIP3 H165934 9.737 10.178 8.520 1.6529 -1.4712 0.2052 +51957TIP3 H265935 9.833 10.216 8.630 2.3382 0.3231 -0.9590 +51958TIP3 OH265936 6.239 3.278 9.215 -0.8334 -0.0142 0.1090 +51958TIP3 H165937 6.290 3.358 9.198 1.1633 -0.9884 1.0555 +51958TIP3 H265938 6.234 3.234 9.131 -2.3455 1.2629 -0.5239 +51959TIP3 OH265939 6.008 9.948 14.521 0.3506 0.7533 0.8817 +51959TIP3 H165940 5.931 9.975 14.570 -1.8794 -0.5071 -1.6591 +51959TIP3 H265941 6.011 10.008 14.446 0.9909 -0.0832 0.2189 +51960TIP3 OH265942 8.364 10.678 13.742 -0.3738 0.6862 -0.0631 +51960TIP3 H165943 8.377 10.584 13.757 -1.5025 0.6208 0.6516 +51960TIP3 H265944 8.283 10.683 13.691 -0.2791 1.2734 -0.1561 +51961TIP3 OH265945 9.582 2.817 9.021 -0.3865 0.5164 0.2912 +51961TIP3 H165946 9.558 2.749 9.084 -1.8993 -1.1703 -1.9733 +51961TIP3 H265947 9.678 2.813 9.019 -0.4222 -1.9320 -0.1147 +51962TIP3 OH265948 3.491 1.123 13.519 -0.0880 -0.3569 0.6573 +51962TIP3 H165949 3.494 1.047 13.461 1.3042 0.8027 -0.8991 +51962TIP3 H265950 3.398 1.144 13.527 -0.3135 0.1795 -2.2390 +51963TIP3 OH265951 1.883 7.268 7.181 0.3685 -0.0557 -0.1021 +51963TIP3 H165952 1.905 7.182 7.216 2.0866 0.9826 1.5708 +51963TIP3 H265953 1.789 7.277 7.195 0.3744 -1.2038 0.7673 +51964TIP3 OH265954 2.649 7.513 8.498 0.0916 -0.1893 0.8160 +51964TIP3 H165955 2.644 7.437 8.440 -1.1464 1.4452 -1.3956 +51964TIP3 H265956 2.685 7.479 8.580 0.1062 -3.0096 -0.2561 +51965TIP3 OH265957 0.668 4.853 8.304 0.5352 0.1959 -0.0289 +51965TIP3 H165958 0.650 4.932 8.252 1.6469 0.6178 0.2033 +51965TIP3 H265959 0.701 4.887 8.388 1.5338 -0.5202 -0.1223 +51966TIP3 OH265960 8.418 8.866 11.781 0.6879 -0.4039 0.0317 +51966TIP3 H165961 8.470 8.794 11.745 1.5776 0.6077 -0.7679 +51966TIP3 H265962 8.401 8.924 11.707 -1.5334 -0.6331 0.2926 +51967TIP3 OH265963 6.517 2.579 10.186 0.0490 -0.1937 -0.0547 +51967TIP3 H165964 6.434 2.562 10.141 0.1073 -0.0312 -0.2230 +51967TIP3 H265965 6.582 2.581 10.116 0.1078 0.2882 0.0110 +51968TIP3 OH265966 4.023 0.500 12.300 0.7846 -0.3094 -0.3326 +51968TIP3 H165967 4.025 0.570 12.365 0.2799 0.2609 -0.9247 +51968TIP3 H265968 3.994 0.423 12.349 1.0721 -0.0530 0.2609 +51969TIP3 OH265969 2.641 2.827 11.917 -0.3977 -0.0799 0.1005 +51969TIP3 H165970 2.703 2.765 11.955 0.9465 1.1468 0.0133 +51969TIP3 H265971 2.605 2.782 11.841 0.5132 -0.7735 0.0623 +51970TIP3 OH265972 5.327 8.467 9.574 -0.4898 -0.2155 0.2929 +51970TIP3 H165973 5.403 8.441 9.521 0.3763 0.4116 1.2025 +51970TIP3 H265974 5.262 8.399 9.557 0.1402 -0.5860 -0.7663 +51971TIP3 OH265975 11.020 3.050 11.115 -0.4843 -0.1341 0.0494 +51971TIP3 H165976 11.058 3.016 11.034 -0.8196 -0.4698 0.0307 +51971TIP3 H265977 10.957 2.983 11.142 0.2364 -0.4412 1.0521 +51972TIP3 OH265978 8.798 7.110 10.101 -0.6636 -0.4390 -0.0335 +51972TIP3 H165979 8.795 7.172 10.174 1.4296 0.2944 -0.5115 +51972TIP3 H265980 8.718 7.129 10.051 0.6810 3.2728 -1.1732 +51973TIP3 OH265981 6.086 7.768 13.804 0.5146 -0.2771 0.0982 +51973TIP3 H165982 6.161 7.771 13.864 -0.2900 -1.1813 1.1839 +51973TIP3 H265983 6.120 7.726 13.725 0.9709 -1.4199 0.8770 +51974TIP3 OH265984 0.339 2.104 11.785 0.2559 -0.1242 0.4690 +51974TIP3 H165985 0.381 2.126 11.702 -1.5181 -0.3669 -0.5566 +51974TIP3 H265986 0.249 2.137 11.776 -0.1393 -0.6610 2.0691 +51975TIP3 OH265987 6.100 9.863 11.263 1.0652 0.3662 -0.1052 +51975TIP3 H165988 6.168 9.839 11.200 2.4179 -1.8840 2.0525 +51975TIP3 H265989 6.034 9.794 11.256 0.4707 0.9148 -0.0685 +51976TIP3 OH265990 1.556 4.256 14.440 -0.2219 0.2022 0.8858 +51976TIP3 H165991 1.582 4.237 14.530 0.9669 0.8267 0.6981 +51976TIP3 H265992 1.558 4.352 14.434 -1.4255 0.2148 0.5058 +51977TIP3 OH265993 5.032 11.373 13.865 -0.1245 0.2535 0.3373 +51977TIP3 H165994 4.946 11.413 13.852 -0.5672 -0.7308 0.1332 +51977TIP3 H265995 5.039 11.308 13.795 0.0185 -0.9205 1.3937 +51978TIP3 OH265996 2.961 1.786 11.787 0.2166 -0.0666 -0.3799 +51978TIP3 H165997 3.047 1.748 11.768 0.0087 -1.4482 1.2383 +51978TIP3 H265998 2.922 1.800 11.701 2.1532 0.9065 -1.1739 +51979TIP3 OH265999 3.416 4.448 9.264 -0.8230 -0.1730 -0.1640 +51979TIP3 H166000 3.448 4.477 9.350 -1.4033 1.7054 -0.5172 +51979TIP3 H266001 3.322 4.469 9.266 -0.8806 -0.2917 -1.1701 +51980TIP3 OH266002 11.483 0.192 12.847 0.4748 0.3124 0.3800 +51980TIP3 H166003 11.466 0.274 12.800 -0.7164 -0.9463 -1.5319 +51980TIP3 H266004 11.522 0.220 12.930 0.4288 2.7829 -0.3375 +51981TIP3 OH266005 2.717 3.000 14.373 0.1149 -0.4049 -0.2688 +51981TIP3 H166006 2.654 3.025 14.440 -0.1785 -1.5199 -0.1116 +51981TIP3 H266007 2.672 2.934 14.321 1.0971 -1.1064 -0.2494 +51982TIP3 OH266008 1.748 7.104 7.645 -0.3297 -0.6637 0.1886 +51982TIP3 H166009 1.761 7.073 7.735 -0.3565 -1.0845 0.0485 +51982TIP3 H266010 1.706 7.031 7.600 1.2192 -1.1048 -0.6122 +51983TIP3 OH266011 10.595 2.639 10.713 0.1423 -0.4620 -0.3092 +51983TIP3 H166012 10.555 2.691 10.782 0.8508 -1.3702 0.8266 +51983TIP3 H266013 10.686 2.628 10.741 0.6369 -0.2575 -1.7506 +51984TIP3 OH266014 8.005 9.863 12.061 0.3393 -0.6061 0.4514 +51984TIP3 H166015 8.082 9.908 12.026 1.3263 -0.0117 3.1503 +51984TIP3 H266016 8.033 9.772 12.073 0.2392 -0.6421 0.4214 +51985TIP3 OH266017 5.987 1.116 14.562 0.2451 0.0498 0.4067 +51985TIP3 H166018 5.938 1.171 14.501 0.2718 0.5938 0.8680 +51985TIP3 H266019 6.015 1.176 14.632 0.5817 -0.4777 0.7348 +51986TIP3 OH266020 6.400 6.093 13.422 0.3964 -0.1838 -0.6449 +51986TIP3 H166021 6.331 6.096 13.356 0.8028 1.0932 -1.0398 +51986TIP3 H266022 6.354 6.082 13.505 -0.4313 2.1011 -0.7415 +51987TIP3 OH266023 3.094 11.523 13.475 -0.1672 0.4890 -0.5867 +51987TIP3 H166024 3.006 11.492 13.455 -0.4843 1.1183 -0.1851 +51987TIP3 H266025 3.082 11.613 13.506 0.5626 0.4228 -0.0759 +51988TIP3 OH266026 0.629 6.054 9.331 -0.3332 0.3020 0.1737 +51988TIP3 H166027 0.616 6.131 9.276 0.7250 -0.0897 -0.6573 +51988TIP3 H266028 0.723 6.055 9.352 -0.5492 -0.0469 1.2377 +51989TIP3 OH266029 3.207 1.105 12.782 -0.5270 -0.0174 -0.1009 +51989TIP3 H166030 3.294 1.108 12.822 0.1841 -2.1277 -1.2839 +51989TIP3 H266031 3.174 1.018 12.803 -1.0571 -0.3714 -2.1567 +51990TIP3 OH266032 4.765 10.748 14.063 -0.7301 -0.0176 -0.0163 +51990TIP3 H166033 4.804 10.664 14.085 -0.0552 0.2304 -0.2251 +51990TIP3 H266034 4.770 10.799 14.144 0.5749 0.4525 -0.3644 +51991TIP3 OH266035 9.241 6.101 10.649 0.3269 0.8989 -0.5806 +51991TIP3 H166036 9.191 6.108 10.730 1.3543 -1.1685 0.2969 +51991TIP3 H266037 9.239 6.189 10.612 0.5565 2.1387 2.1374 +51992TIP3 OH266038 2.273 10.254 14.356 -0.2082 -0.2597 0.2714 +51992TIP3 H166039 2.276 10.188 14.425 -1.1786 0.1263 0.6940 +51992TIP3 H266040 2.222 10.326 14.393 -0.5411 0.0572 -0.7613 +51993TIP3 OH266041 3.778 2.384 11.624 0.3346 0.5009 0.2561 +51993TIP3 H166042 3.742 2.295 11.620 0.0009 0.6810 -2.0209 +51993TIP3 H266043 3.868 2.374 11.594 0.9444 0.6834 1.9108 +51994TIP3 OH266044 3.863 5.221 13.902 0.1993 -0.5295 0.2664 +51994TIP3 H166045 3.794 5.231 13.837 -0.6679 1.0008 1.3720 +51994TIP3 H266046 3.855 5.130 13.932 0.1565 -1.0421 -1.2105 +51995TIP3 OH266047 7.931 0.837 8.572 0.2303 0.2179 -0.4986 +51995TIP3 H166048 7.995 0.799 8.632 1.5123 0.0604 -1.9062 +51995TIP3 H266049 7.926 0.775 8.500 -0.5840 0.8416 -0.9919 +51996TIP3 OH266050 2.285 2.652 15.092 0.2937 -0.5414 -0.3103 +51996TIP3 H166051 2.230 2.668 15.169 -2.7028 -1.8507 -1.9857 +51996TIP3 H266052 2.373 2.643 15.127 -1.0545 -2.1160 3.1323 +51997TIP3 OH266053 11.466 4.535 12.032 -0.1933 -0.1678 0.3284 +51997TIP3 H166054 11.412 4.542 11.953 1.9174 -2.9984 -1.5512 +51997TIP3 H266055 11.504 4.622 12.042 -0.0273 0.1279 -2.1858 +51998TIP3 OH266056 2.466 1.123 13.522 0.0438 -0.5121 0.2756 +51998TIP3 H166057 2.485 1.029 13.517 2.4236 -0.0098 -1.7423 +51998TIP3 H266058 2.394 1.137 13.460 1.6721 -0.6384 -1.7440 +51999TIP3 OH266059 5.882 10.406 8.700 -0.2090 0.0926 0.6602 +51999TIP3 H166060 5.900 10.479 8.759 1.3496 -0.0997 0.4466 +51999TIP3 H266061 5.805 10.364 8.738 -1.1776 1.8467 0.7656 +52000TIP3 OH266062 7.204 4.608 14.600 0.2693 -0.0376 -0.5278 +52000TIP3 H166063 7.189 4.580 14.509 -1.4439 0.9978 -0.6226 +52000TIP3 H266064 7.295 4.636 14.602 0.7870 -1.5687 -1.5072 +52001TIP3 OH266065 1.958 4.891 9.147 -0.4273 0.0753 0.0072 +52001TIP3 H166066 2.015 4.836 9.094 -2.2594 1.7469 -4.1768 +52001TIP3 H266067 1.983 4.980 9.126 -3.3788 0.8509 -0.7662 +52002TIP3 OH266068 6.673 10.213 11.850 0.1336 0.4650 0.4579 +52002TIP3 H166069 6.643 10.284 11.794 0.3474 0.0995 -0.1261 +52002TIP3 H266070 6.768 10.213 11.840 0.1257 0.0339 0.3778 +52003TIP3 OH266071 7.542 6.850 12.167 0.1074 -0.3607 -0.8300 +52003TIP3 H166072 7.572 6.911 12.100 -0.2438 2.1425 1.1600 +52003TIP3 H266073 7.618 6.838 12.224 -1.0970 2.3022 1.5790 +52004TIP3 OH266074 9.592 -0.013 11.650 -0.4995 0.1627 -0.2970 +52004TIP3 H166075 9.520 0.000 11.589 -0.1875 3.5893 -0.1540 +52004TIP3 H266076 9.590 0.064 11.707 4.2173 1.5185 -1.4311 +52005TIP3 OH266077 8.278 9.908 12.023 -0.3943 -0.5884 -0.4915 +52005TIP3 H166078 8.337 9.860 12.082 -0.9714 -2.1763 -1.1496 +52005TIP3 H266079 8.318 9.994 12.014 0.5749 -0.8513 0.9215 +52006TIP3 OH266080 9.704 3.505 12.350 0.1347 0.4018 0.3289 +52006TIP3 H166081 9.716 3.429 12.293 2.1742 0.0917 1.0553 +52006TIP3 H266082 9.745 3.479 12.433 -1.1299 1.4974 1.3526 +52007TIP3 OH266083 8.095 0.455 8.684 -0.3573 -0.5401 0.3753 +52007TIP3 H166084 8.089 0.485 8.775 0.2756 -2.4653 1.1068 +52007TIP3 H266085 8.005 0.458 8.652 -0.2952 2.3287 0.2721 +52008TIP3 OH266086 4.033 2.741 12.983 -1.6404 -0.4876 0.0972 +52008TIP3 H166087 3.968 2.673 13.003 -0.9109 -0.8781 1.2793 +52008TIP3 H266088 3.983 2.822 12.980 -2.0899 -0.6497 1.9155 +52009TIP3 OH266089 0.357 2.807 12.969 -0.5341 0.5025 -0.3498 +52009TIP3 H166090 0.307 2.740 13.016 -0.1786 1.2356 1.1440 +52009TIP3 H266091 0.446 2.798 13.002 -0.0330 0.3319 -1.7193 +52010TIP3 OH266092 10.227 10.730 12.983 0.0073 0.2722 -0.1059 +52010TIP3 H166093 10.288 10.749 12.912 0.4984 0.8181 0.4465 +52010TIP3 H266094 10.282 10.697 13.054 -0.1111 2.0286 0.8796 +52011TIP3 OH266095 2.038 0.721 8.501 -0.2185 -0.0942 0.2475 +52011TIP3 H166096 2.060 0.790 8.438 1.6593 -0.8768 -0.0359 +52011TIP3 H266097 1.965 0.756 8.551 -0.3368 1.4463 -0.9256 +52012TIP3 OH266098 3.634 5.194 11.553 -0.5901 -0.8125 -0.1084 +52012TIP3 H166099 3.592 5.277 11.532 -0.6352 -1.1139 -1.2292 +52012TIP3 H266100 3.625 5.187 11.648 1.5125 1.6092 0.3781 +52013TIP3 OH266101 10.211 1.906 14.547 0.3119 -0.2449 -0.6156 +52013TIP3 H166102 10.247 1.994 14.553 1.3751 -0.7381 0.9819 +52013TIP3 H266103 10.203 1.877 14.637 0.7322 -2.0685 -1.1178 +52014TIP3 OH266104 10.635 3.747 11.583 0.0451 -0.0254 -0.7413 +52014TIP3 H166105 10.650 3.657 11.612 -0.8281 0.6823 2.2773 +52014TIP3 H266106 10.549 3.770 11.618 0.9513 2.4856 0.0923 +52015TIP3 OH266107 1.388 6.033 11.485 0.6638 0.2397 -0.5553 +52015TIP3 H166108 1.330 6.010 11.412 -0.4231 -1.2356 0.7291 +52015TIP3 H266109 1.398 6.128 11.477 -1.7894 0.5326 -0.9591 +52016TIP3 OH266110 1.545 9.455 13.342 0.1472 0.6596 -0.2451 +52016TIP3 H166111 1.513 9.506 13.268 -0.9791 -1.7518 -1.5384 +52016TIP3 H266112 1.639 9.446 13.327 0.0635 0.8795 -0.9280 +52017TIP3 OH266113 3.744 7.097 9.065 -0.8469 -0.4908 0.5127 +52017TIP3 H166114 3.723 7.173 9.011 -1.7130 -0.0067 1.4971 +52017TIP3 H266115 3.659 7.058 9.087 -0.4308 -1.6133 0.2298 +52018TIP3 OH266116 7.512 8.001 13.232 0.1218 -0.9284 0.8000 +52018TIP3 H166117 7.467 8.080 13.261 1.0777 0.6161 -1.6364 +52018TIP3 H266118 7.454 7.963 13.166 1.2575 -0.1524 -0.7197 +52019TIP3 OH266119 10.652 6.814 8.409 -0.7233 0.1113 0.1613 +52019TIP3 H166120 10.605 6.823 8.493 -0.9568 -0.5196 0.1013 +52019TIP3 H266121 10.586 6.782 8.348 -0.3155 -0.3566 -0.0362 +52020TIP3 OH266122 6.252 10.945 14.220 0.5080 -0.1946 -0.0372 +52020TIP3 H166123 6.193 10.950 14.296 -0.0398 -0.3318 -0.4481 +52020TIP3 H266124 6.340 10.945 14.258 0.2304 -1.9331 0.7108 +52021TIP3 OH266125 1.961 5.282 8.656 0.0051 0.1266 -0.0803 +52021TIP3 H166126 2.035 5.303 8.601 0.0780 0.2868 0.0794 +52021TIP3 H266127 1.989 5.206 8.707 0.9180 1.5625 1.6577 +52022TIP3 OH266128 0.132 10.999 10.083 -0.0396 0.8260 -0.2696 +52022TIP3 H166129 0.214 10.959 10.113 0.2172 1.0099 -0.7212 +52022TIP3 H266130 0.066 10.932 10.100 0.2049 0.6716 0.0904 +52023TIP3 OH266131 10.895 2.484 11.051 0.8350 -0.0299 0.5456 +52023TIP3 H166132 10.956 2.422 11.013 2.3906 0.9727 1.2979 +52023TIP3 H266133 10.838 2.431 11.107 0.5136 -1.0707 -0.7193 +52024TIP3 OH266134 10.280 3.559 10.601 -0.2939 -0.1871 0.2041 +52024TIP3 H166135 10.210 3.591 10.658 -0.6538 0.0693 -0.3738 +52024TIP3 H266136 10.324 3.638 10.571 -1.2752 -0.1883 -1.3416 +52025TIP3 OH266137 6.760 2.529 8.491 -0.4361 -0.7339 -0.2155 +52025TIP3 H166138 6.742 2.622 8.479 -1.5312 -0.5429 2.3010 +52025TIP3 H266139 6.685 2.485 8.450 -0.5141 -0.4519 -0.3772 +52026TIP3 OH266140 11.314 1.327 10.637 0.6179 -0.6292 0.2573 +52026TIP3 H166141 11.258 1.380 10.694 -0.0455 -1.5437 0.4741 +52026TIP3 H266142 11.312 1.373 10.552 -0.9802 -0.9697 0.0766 +52027TIP3 OH266143 4.295 2.203 10.191 -0.0050 -0.3886 -0.4093 +52027TIP3 H166144 4.362 2.137 10.210 -0.0441 -0.3388 -0.0897 +52027TIP3 H266145 4.310 2.228 10.100 0.1218 -0.7121 -0.4784 +52028TIP3 OH266146 3.296 0.996 8.422 0.5146 0.2839 -0.6333 +52028TIP3 H166147 3.334 1.055 8.356 -1.5920 0.1309 -2.0585 +52028TIP3 H266148 3.208 0.977 8.390 -0.5361 0.0176 2.1433 +52029TIP3 OH266149 1.078 8.683 11.157 -0.2530 0.3405 -0.4099 +52029TIP3 H166150 1.008 8.716 11.100 -0.8424 -0.0640 0.0679 +52029TIP3 H266151 1.102 8.759 11.211 -1.7975 -0.0451 0.8734 +52030TIP3 OH266152 4.748 5.155 12.458 0.1378 0.0832 -0.6020 +52030TIP3 H166153 4.719 5.068 12.431 -0.9536 0.3412 -0.3263 +52030TIP3 H266154 4.698 5.215 12.402 -0.3652 0.5611 0.3319 +52031TIP3 OH266155 9.798 5.238 13.881 0.0298 0.2013 0.1999 +52031TIP3 H166156 9.859 5.177 13.841 0.7755 0.2157 1.2601 +52031TIP3 H266157 9.848 5.281 13.950 -0.2392 2.5898 -0.9761 +52032TIP3 OH266158 5.716 6.580 8.682 0.3543 0.0461 0.3430 +52032TIP3 H166159 5.740 6.648 8.619 2.3056 0.3739 1.3651 +52032TIP3 H266160 5.621 6.577 8.679 0.2092 2.6540 0.0769 +52033TIP3 OH266161 3.888 7.696 11.903 -0.0729 -0.2037 0.1485 +52033TIP3 H166162 3.863 7.633 11.971 -1.2078 0.2326 0.1562 +52033TIP3 H266163 3.914 7.641 11.829 -2.1064 -0.7578 -0.2294 +52034TIP3 OH266164 3.680 7.815 8.542 -0.3144 0.2056 0.0108 +52034TIP3 H166165 3.602 7.815 8.487 0.1353 1.6671 -0.6968 +52034TIP3 H266166 3.647 7.827 8.631 -0.9502 -0.3200 -0.1460 +52035TIP3 OH266167 10.721 8.550 14.351 0.1596 0.2139 -0.1374 +52035TIP3 H166168 10.710 8.518 14.440 -0.0915 1.2486 0.2183 +52035TIP3 H266169 10.668 8.491 14.298 -1.4373 0.8545 0.6780 +52036TIP3 OH266170 1.506 10.816 13.235 0.1185 -0.3343 -0.5398 +52036TIP3 H166171 1.448 10.822 13.311 0.5589 -2.3897 0.0285 +52036TIP3 H266172 1.590 10.851 13.266 0.2467 -0.9955 -0.1217 +52037TIP3 OH266173 5.505 1.530 10.597 -0.0202 -0.0713 0.3227 +52037TIP3 H166174 5.505 1.480 10.678 0.0013 -0.3008 0.1806 +52037TIP3 H266175 5.418 1.516 10.560 0.4603 -1.1479 -0.4274 +52038TIP3 OH266176 0.014 1.718 8.238 -0.6808 -0.5097 -0.0423 +52038TIP3 H166177 0.092 1.686 8.284 0.3406 -0.2262 -1.4976 +52038TIP3 H266178 -0.001 1.653 8.169 -2.1692 -0.9196 0.6311 +52039TIP3 OH266179 8.261 1.462 11.597 0.1538 -0.6967 0.0614 +52039TIP3 H166180 8.173 1.427 11.614 -0.7875 1.1200 -0.8004 +52039TIP3 H266181 8.288 1.420 11.515 -0.0486 -1.0020 0.1475 +52040TIP3 OH266182 1.784 3.581 11.936 -0.4941 0.1557 0.3212 +52040TIP3 H166183 1.790 3.487 11.952 -1.1046 0.1087 0.3065 +52040TIP3 H266184 1.830 3.621 12.010 -1.1545 -0.1301 0.8967 +52041TIP3 OH266185 4.215 10.652 11.234 -0.2690 -0.9297 -0.0066 +52041TIP3 H166186 4.280 10.582 11.224 -0.1232 -1.3168 2.8753 +52041TIP3 H266187 4.146 10.630 11.171 0.1982 -3.1492 0.1614 +52042TIP3 OH266188 6.149 7.583 13.247 0.3974 -0.6499 0.2267 +52042TIP3 H166189 6.112 7.665 13.280 -0.2731 -1.0913 0.6003 +52042TIP3 H266190 6.129 7.519 13.315 0.4133 -1.2411 -0.3165 +52043TIP3 OH266191 4.222 5.800 13.230 -0.2486 -0.4907 0.0637 +52043TIP3 H166192 4.197 5.765 13.145 1.7819 -2.3608 0.1417 +52043TIP3 H266193 4.287 5.867 13.210 -1.9074 1.1847 0.0630 +52044TIP3 OH266194 2.169 0.826 10.705 -0.5691 0.4327 -0.2762 +52044TIP3 H166195 2.126 0.824 10.620 -1.1102 -1.6746 -0.0238 +52044TIP3 H266196 2.126 0.897 10.752 -2.1478 -0.0841 -0.8680 +52045TIP3 OH266197 11.250 5.840 11.244 0.1436 -0.0211 -0.1617 +52045TIP3 H166198 11.341 5.843 11.274 0.1891 2.2638 -0.3480 +52045TIP3 H266199 11.251 5.890 11.163 -1.4759 0.9399 0.3902 +52046TIP3 OH266200 10.683 0.048 7.916 0.0490 0.0166 -0.3827 +52046TIP3 H166201 10.594 0.080 7.904 -0.4672 -1.5925 -1.0035 +52046TIP3 H266202 10.735 0.098 7.853 -0.5814 0.2555 -0.7206 +52047TIP3 OH266203 5.382 4.191 10.540 -0.3297 0.4809 0.5392 +52047TIP3 H166204 5.371 4.195 10.446 0.1856 -0.5424 0.4126 +52047TIP3 H266205 5.475 4.210 10.554 -0.5530 1.3562 0.9114 +52048TIP3 OH266206 5.920 6.022 11.490 -0.1212 -0.2771 0.1794 +52048TIP3 H166207 5.902 5.999 11.581 1.9813 0.8942 0.9661 +52048TIP3 H266208 5.975 5.951 11.457 0.5597 0.1379 0.3977 +52049TIP3 OH266209 10.843 3.943 14.041 -0.2585 0.3351 0.3623 +52049TIP3 H166210 10.924 3.902 14.071 0.0357 1.2337 0.8549 +52049TIP3 H266211 10.811 3.887 13.971 -0.2979 -1.1660 1.5483 +52050TIP3 OH266212 6.470 5.825 14.582 -0.1575 -0.5135 -0.0286 +52050TIP3 H166213 6.438 5.859 14.666 -0.5051 2.2384 -1.1710 +52050TIP3 H266214 6.391 5.814 14.529 0.2389 0.3592 -0.8341 +52051TIP3 OH266215 8.313 9.498 11.019 -0.4655 0.1227 0.1089 +52051TIP3 H166216 8.257 9.455 10.955 -0.2141 0.1219 -0.1117 +52051TIP3 H266217 8.394 9.518 10.972 0.7595 -2.2032 1.0592 +52052TIP3 OH266218 6.422 7.126 8.153 0.0926 0.3179 0.0451 +52052TIP3 H166219 6.418 7.031 8.161 0.6933 0.3617 0.9459 +52052TIP3 H266220 6.453 7.156 8.238 -1.3391 1.4126 0.2154 +52053TIP3 OH266221 2.787 4.547 9.752 -0.4906 -0.3770 0.0171 +52053TIP3 H166222 2.778 4.642 9.746 -1.2079 -0.3138 1.5241 +52053TIP3 H266223 2.697 4.514 9.751 -0.2163 -1.1711 -1.8738 +52054TIP3 OH266224 0.225 5.162 11.445 -0.5626 0.1765 -0.2241 +52054TIP3 H166225 0.261 5.140 11.360 -0.7309 0.7785 -0.4524 +52054TIP3 H266226 0.301 5.179 11.500 -0.4356 -0.6795 -0.1136 +52055TIP3 OH266227 3.244 10.438 10.100 0.5336 0.2418 -0.5694 +52055TIP3 H166228 3.329 10.396 10.113 0.4119 0.6092 1.8870 +52055TIP3 H266229 3.220 10.415 10.010 1.7039 -2.6659 -0.2746 +52056TIP3 OH266230 10.077 9.085 12.419 0.2626 0.3728 0.1754 +52056TIP3 H166231 10.091 9.047 12.333 -2.5085 -0.6383 0.0771 +52056TIP3 H266232 10.109 9.019 12.480 1.5530 0.7802 -0.0314 +52057TIP3 OH266233 6.297 9.793 15.113 0.5068 0.0063 -0.0208 +52057TIP3 H166234 6.353 9.731 15.159 1.1110 -0.3697 -1.2114 +52057TIP3 H266235 6.263 9.744 15.038 -2.8275 -0.3291 1.5067 +52058TIP3 OH266236 1.534 2.521 8.646 -0.2059 0.2462 0.2315 +52058TIP3 H166237 1.558 2.469 8.570 -0.8199 -0.4769 0.5233 +52058TIP3 H266238 1.601 2.591 8.649 1.1890 -1.0414 0.3739 +52059TIP3 OH266239 3.142 0.657 8.617 0.0179 0.0667 0.4664 +52059TIP3 H166240 3.134 0.684 8.709 -1.0633 -1.0821 0.7437 +52059TIP3 H266241 3.207 0.586 8.619 1.4639 1.3262 0.0198 +52060TIP3 OH266242 2.367 6.777 8.926 0.1586 -0.2542 0.0812 +52060TIP3 H166243 2.450 6.746 8.890 0.5134 1.0985 -0.3320 +52060TIP3 H266244 2.306 6.772 8.853 -0.0722 -1.0233 0.3211 +52061TIP3 OH266245 9.833 10.164 10.848 -0.1850 -0.1352 0.2188 +52061TIP3 H166246 9.865 10.237 10.795 -0.0783 0.8764 1.6043 +52061TIP3 H266247 9.738 10.171 10.845 -0.1720 0.2990 0.6326 +52062TIP3 OH266248 6.541 9.850 7.791 0.2606 0.3028 -0.0806 +52062TIP3 H166249 6.581 9.925 7.747 1.0532 -0.1182 -0.0893 +52062TIP3 H266250 6.449 9.855 7.766 -0.2490 2.6937 1.8792 +52063TIP3 OH266251 8.941 9.491 10.623 0.5114 -0.1439 0.0414 +52063TIP3 H166252 8.930 9.585 10.638 1.5253 0.1517 -0.8888 +52063TIP3 H266253 8.955 9.454 10.710 -1.7981 0.2603 0.6355 +52064TIP3 OH266254 2.858 3.795 9.823 -0.1254 -0.0032 0.6159 +52064TIP3 H166255 2.869 3.800 9.728 -1.7210 1.5322 0.4559 +52064TIP3 H266256 2.913 3.865 9.857 -0.1644 -0.0468 0.7698 +52065TIP3 OH266257 2.009 2.421 11.844 -0.5294 -0.3080 -0.2665 +52065TIP3 H166258 1.934 2.372 11.811 -2.7419 0.9308 2.4592 +52065TIP3 H266259 2.015 2.497 11.786 -2.5112 0.3913 0.3457 +52066TIP3 OH266260 0.779 9.476 8.552 0.0627 -0.2473 -0.0420 +52066TIP3 H166261 0.842 9.497 8.483 0.2248 1.7495 0.6580 +52066TIP3 H266262 0.825 9.415 8.609 0.4804 -0.6810 -0.8197 +52067TIP3 OH266263 7.592 0.988 12.677 0.3993 0.0234 -0.4895 +52067TIP3 H166264 7.629 1.071 12.647 -1.0414 0.6202 -0.7108 +52067TIP3 H266265 7.499 1.006 12.688 -0.1176 -1.7939 -1.4211 +52068TIP3 OH266266 6.629 2.757 13.691 -0.4412 -0.5418 0.0056 +52068TIP3 H166267 6.561 2.823 13.700 0.4874 0.4133 0.3284 +52068TIP3 H266268 6.646 2.751 13.597 -1.7098 -1.6050 -0.1900 +52069TIP3 OH266269 11.062 1.417 12.128 -0.5996 0.8652 -0.2833 +52069TIP3 H166270 11.050 1.466 12.210 -1.0542 2.0826 -1.0403 +52069TIP3 H266271 10.984 1.363 12.122 -0.3584 0.4415 0.2971 +52070TIP3 OH266272 0.731 2.700 14.325 0.0497 0.0288 -0.0632 +52070TIP3 H166273 0.677 2.763 14.277 0.1043 0.8212 0.8992 +52070TIP3 H266274 0.764 2.641 14.257 1.3931 2.0283 -1.2544 +52071TIP3 OH266275 10.253 5.190 12.504 0.9153 0.8518 0.5082 +52071TIP3 H166276 10.306 5.222 12.431 1.8115 0.9163 1.1757 +52071TIP3 H266277 10.293 5.228 12.582 -0.9862 2.1019 0.9492 +52072TIP3 OH266278 5.920 8.898 9.001 -0.1752 -0.5022 -0.0972 +52072TIP3 H166279 5.949 8.988 9.015 -1.8544 -0.1944 1.8297 +52072TIP3 H266280 5.884 8.898 8.912 2.6505 -0.1384 -1.3535 +52073TIP3 OH266281 1.777 3.800 8.403 -0.0957 -0.2158 0.0769 +52073TIP3 H166282 1.785 3.758 8.318 0.6911 -0.8516 0.4509 +52073TIP3 H266283 1.685 3.826 8.408 -0.4028 -1.1180 -0.5338 +52074TIP3 OH266284 0.643 4.014 14.421 0.3909 -0.1457 0.2844 +52074TIP3 H166285 0.693 3.972 14.351 1.0769 -1.1753 1.3394 +52074TIP3 H266286 0.659 3.959 14.498 -0.4510 0.8654 1.2244 +52075TIP3 OH266287 0.584 11.273 10.209 -0.2388 0.2343 -0.3137 +52075TIP3 H166288 0.671 11.268 10.249 0.1531 -0.3516 -1.2059 +52075TIP3 H266289 0.525 11.236 10.275 0.4466 -1.0833 -0.4084 +52076TIP3 OH266290 3.336 10.436 8.242 -0.3678 0.0420 -0.3619 +52076TIP3 H166291 3.355 10.520 8.283 0.7351 -0.3918 0.0656 +52076TIP3 H266292 3.307 10.458 8.153 -0.1864 0.8720 -0.2178 +52077TIP3 OH266293 9.366 4.348 8.545 0.0592 -0.2965 0.0039 +52077TIP3 H166294 9.389 4.435 8.577 -1.6870 0.3174 -0.3265 +52077TIP3 H266295 9.336 4.363 8.456 0.4478 -1.3593 -0.3191 +52078TIP3 OH266296 3.905 11.264 8.713 -0.6549 0.2481 -0.7539 +52078TIP3 H166297 3.850 11.293 8.786 2.2486 1.4509 1.1557 +52078TIP3 H266298 3.920 11.344 8.663 -1.1000 -0.1900 -1.5941 +52079TIP3 OH266299 2.803 7.364 8.663 -0.0841 -0.4303 0.1783 +52079TIP3 H166300 2.885 7.377 8.615 -0.3996 -1.1908 -0.5764 +52079TIP3 H266301 2.820 7.403 8.749 -0.2561 3.1000 -1.2099 +52080TIP3 OH266302 11.319 8.840 10.511 0.4668 -0.4539 -0.0495 +52080TIP3 H166303 11.290 8.753 10.540 3.7911 -1.8640 -0.3895 +52080TIP3 H266304 11.371 8.872 10.585 1.2875 0.1033 -0.8463 +52081TIP3 OH266305 3.971 9.450 8.632 0.5981 -0.5817 -0.6492 +52081TIP3 H166306 3.958 9.539 8.599 -1.4055 -0.4602 0.3153 +52081TIP3 H266307 4.048 9.457 8.689 0.0861 0.7111 -0.0641 +52082TIP3 OH266308 3.913 9.884 13.510 0.0763 -0.4205 -0.0515 +52082TIP3 H166309 3.935 9.972 13.542 -0.0340 -0.1077 -0.8216 +52082TIP3 H266310 3.870 9.842 13.584 1.7251 -0.4644 0.9455 +52083TIP3 OH266311 2.544 5.335 14.013 -0.2639 0.0005 -0.1281 +52083TIP3 H166312 2.513 5.377 13.934 -0.4764 0.8182 0.3783 +52083TIP3 H266313 2.604 5.398 14.052 1.5879 -1.2824 -0.7562 +52084TIP3 OH266314 1.130 7.371 11.961 0.6220 0.3672 0.5598 +52084TIP3 H166315 1.116 7.278 11.979 1.2475 0.4083 1.3333 +52084TIP3 H266316 1.184 7.401 12.034 -0.5697 1.6231 0.9614 +52085TIP3 OH266317 9.797 4.788 10.182 -0.0732 -0.7151 0.3092 +52085TIP3 H166318 9.731 4.768 10.249 0.4093 -2.6101 0.2722 +52085TIP3 H266319 9.867 4.832 10.231 -0.8589 0.3464 0.5326 +52086TIP3 OH266320 0.333 9.075 11.170 0.2218 -0.0100 -0.4336 +52086TIP3 H166321 0.365 8.987 11.189 1.2123 0.7862 2.0707 +52086TIP3 H266322 0.278 9.097 11.245 1.7470 2.2596 0.1253 +52087TIP3 OH266323 11.115 1.329 9.074 -0.3380 0.4160 0.1015 +52087TIP3 H166324 11.187 1.266 9.086 -1.2655 -0.6149 0.5061 +52087TIP3 H266325 11.060 1.290 9.006 -0.4281 1.2817 -0.3331 +52088TIP3 OH266326 7.879 9.395 10.201 -0.0287 -0.2363 0.0339 +52088TIP3 H166327 7.785 9.384 10.187 0.0777 -0.3031 -0.6752 +52088TIP3 H266328 7.888 9.486 10.229 -0.1877 0.1634 -1.1432 +52089TIP3 OH266329 10.836 5.780 12.525 0.4588 0.2113 -0.3735 +52089TIP3 H166330 10.869 5.747 12.608 -0.0102 0.4056 -0.1072 +52089TIP3 H266331 10.875 5.867 12.516 -0.2234 0.5841 0.1070 +52090TIP3 OH266332 11.254 9.763 12.349 0.1075 -0.3280 0.1178 +52090TIP3 H166333 11.315 9.694 12.323 -1.5455 -2.5299 1.7379 +52090TIP3 H266334 11.257 9.826 12.276 2.6007 -1.4318 -0.8519 +52091TIP3 OH266335 2.887 2.306 14.422 -0.1775 -0.4289 0.1651 +52091TIP3 H166336 2.918 2.323 14.512 -0.2436 -1.2297 0.3411 +52091TIP3 H266337 2.920 2.219 14.401 0.9591 0.2866 -1.0933 +52092TIP3 OH266338 9.447 6.982 13.187 -0.0196 -0.0055 0.4039 +52092TIP3 H166339 9.458 6.958 13.095 -1.0078 1.2957 -0.0793 +52092TIP3 H266340 9.510 6.926 13.234 0.4210 -0.7655 -1.0338 +52093TIP3 OH266341 6.366 2.152 10.994 -0.3820 -0.2305 0.7751 +52093TIP3 H166342 6.344 2.221 11.056 -1.9399 0.0841 -0.0767 +52093TIP3 H266343 6.350 2.071 11.041 -1.6970 0.0045 0.7586 +52094TIP3 OH266344 0.552 5.201 12.807 0.1429 -0.5990 0.2043 +52094TIP3 H166345 0.532 5.223 12.898 -1.7023 0.1398 -0.3389 +52094TIP3 H266346 0.624 5.138 12.813 0.1758 -0.4363 2.1561 +52095TIP3 OH266347 4.150 2.243 14.714 -0.2505 -0.0112 -0.8643 +52095TIP3 H166348 4.180 2.317 14.766 0.9145 0.4086 -2.0748 +52095TIP3 H266349 4.116 2.180 14.778 0.4224 0.7982 0.3172 +52096TIP3 OH266350 1.667 10.785 13.438 -0.1839 -0.5879 -0.1840 +52096TIP3 H166351 1.742 10.728 13.456 -0.2473 -0.8179 -0.6437 +52096TIP3 H266352 1.693 10.870 13.474 1.4154 0.0651 -2.5901 +52097TIP3 OH266353 8.180 6.689 13.743 0.9395 -0.2455 -0.2426 +52097TIP3 H166354 8.098 6.731 13.718 -0.1801 -1.7695 0.7264 +52097TIP3 H266355 8.247 6.733 13.691 -0.6798 -0.0218 -2.2185 +52098TIP3 OH266356 4.357 2.766 10.893 -0.0118 -0.5335 -0.7021 +52098TIP3 H166357 4.421 2.788 10.825 0.5192 1.0484 0.2580 +52098TIP3 H266358 4.407 2.715 10.958 0.4330 1.0667 0.2591 +52099TIP3 OH266359 7.226 0.932 13.279 0.2701 0.2876 -0.5592 +52099TIP3 H166360 7.187 0.992 13.216 0.6001 -1.3517 -2.4542 +52099TIP3 H266361 7.153 0.902 13.333 -0.3186 0.5444 -1.1977 +52100TIP3 OH266362 9.308 4.125 9.558 0.3904 -0.0509 -0.5172 +52100TIP3 H166363 9.390 4.079 9.536 0.2836 -0.6074 0.1972 +52100TIP3 H266364 9.290 4.098 9.648 -1.2743 -0.9950 -1.0905 +52101TIP3 OH266365 0.826 3.932 10.557 0.0917 -0.3769 -0.2154 +52101TIP3 H166366 0.839 4.017 10.599 3.3478 -0.9934 0.3038 +52101TIP3 H266367 0.871 3.940 10.473 1.0030 -1.7373 0.1145 +52102TIP3 OH266368 5.909 8.108 12.499 -0.1502 -0.0489 -0.0885 +52102TIP3 H166369 5.988 8.156 12.521 -0.5011 0.5154 -0.0518 +52102TIP3 H266370 5.940 8.022 12.471 0.4507 0.0589 0.2429 +52103TIP3 OH266371 10.094 1.382 9.106 0.3804 -0.4950 -0.0679 +52103TIP3 H166372 10.006 1.418 9.093 1.2302 1.6203 -0.4682 +52103TIP3 H266373 10.082 1.287 9.106 -1.7851 -0.2771 -0.8955 +52104TIP3 OH266374 2.457 6.872 10.742 -0.2426 0.4090 0.7590 +52104TIP3 H166375 2.377 6.925 10.741 0.2639 1.3797 3.4126 +52104TIP3 H266376 2.426 6.782 10.756 -0.8863 0.7052 1.2602 +52105TIP3 OH266377 11.162 9.033 10.394 -0.1154 -0.4857 0.5319 +52105TIP3 H166378 11.067 9.032 10.405 -0.1640 2.7665 1.3719 +52105TIP3 H266379 11.194 8.971 10.459 -1.5408 1.0226 2.7850 +52106TIP3 OH266380 0.630 4.288 12.735 0.6103 0.5476 0.1383 +52106TIP3 H166381 0.571 4.234 12.682 0.4196 0.5134 0.3855 +52106TIP3 H266382 0.573 4.332 12.797 0.8670 0.3714 0.5029 +52107TIP3 OH266383 4.688 1.956 8.176 0.0029 -0.0408 -0.3772 +52107TIP3 H166384 4.609 1.906 8.197 -0.1815 0.6231 0.5667 +52107TIP3 H266385 4.668 1.998 8.092 0.2471 -1.7007 -1.3055 +52108TIP3 OH266386 9.997 10.557 13.313 0.1591 -0.5532 0.4756 +52108TIP3 H166387 9.961 10.613 13.382 -0.7187 -0.7844 0.2137 +52108TIP3 H266388 10.067 10.508 13.356 0.0852 -0.1882 1.0255 +52109TIP3 OH266389 8.476 4.626 8.763 -0.2551 -0.0309 0.1943 +52109TIP3 H166390 8.469 4.537 8.730 0.3942 0.6866 -2.1179 +52109TIP3 H266391 8.388 4.662 8.758 -1.2128 -1.3792 4.1245 +52110TIP3 OH266392 6.547 8.789 11.501 0.4343 -0.6468 0.3877 +52110TIP3 H166393 6.494 8.788 11.422 2.7715 -1.4460 -1.2752 +52110TIP3 H266394 6.487 8.817 11.570 -1.5269 0.8044 -1.7672 +52111TIP3 OH266395 3.183 7.795 9.142 0.0254 0.0361 0.2200 +52111TIP3 H166396 3.161 7.742 9.066 1.8109 2.2444 -1.9973 +52111TIP3 H266397 3.267 7.761 9.172 -0.4542 -0.5269 0.9713 +52112TIP3 OH266398 9.625 10.712 14.175 -0.0040 0.1938 0.1904 +52112TIP3 H166399 9.666 10.689 14.259 0.6154 -0.9542 -0.4011 +52112TIP3 H266400 9.585 10.797 14.190 0.9715 0.4672 1.3559 +52113TIP3 OH266401 8.965 3.095 8.572 0.0728 0.1582 -0.0315 +52113TIP3 H166402 9.027 3.167 8.559 0.9648 -0.8140 -1.5089 +52113TIP3 H266403 8.946 3.064 8.484 0.8697 -2.3630 0.6151 +52114TIP3 OH266404 0.874 4.484 13.692 -0.7120 0.4506 0.0298 +52114TIP3 H166405 0.783 4.462 13.675 -0.4694 -0.4736 -0.1311 +52114TIP3 H266406 0.910 4.406 13.734 -0.1542 1.0423 0.6825 +52115TIP3 OH266407 1.587 8.120 14.254 -0.2409 -0.3687 -0.1043 +52115TIP3 H166408 1.670 8.098 14.298 0.4497 2.7533 0.4196 +52115TIP3 H266409 1.614 8.147 14.166 -0.9781 -1.1734 -0.5906 +52116TIP3 OH266410 3.925 0.890 13.132 -0.0658 0.4290 -0.7079 +52116TIP3 H166411 3.938 0.884 13.038 0.0740 -1.3292 -0.6107 +52116TIP3 H266412 3.863 0.819 13.152 -0.2771 0.9326 0.4806 +52117TIP3 OH266413 7.839 7.338 10.510 0.1134 0.2248 -0.5869 +52117TIP3 H166414 7.862 7.279 10.438 0.0644 -0.8214 0.2300 +52117TIP3 H266415 7.786 7.285 10.569 -2.9716 2.0389 -1.4998 +52118TIP3 OH266416 7.448 0.492 7.477 -0.6551 -0.2083 -0.4507 +52118TIP3 H166417 7.363 0.465 7.442 -1.1164 0.1431 0.3654 +52118TIP3 H266418 7.512 0.456 7.415 -1.4531 1.0973 -2.1233 +52119TIP3 OH266419 2.920 8.762 13.982 -0.1003 0.0548 0.3531 +52119TIP3 H166420 2.912 8.843 13.931 -1.6250 0.1063 0.6244 +52119TIP3 H266421 2.837 8.717 13.968 0.1851 -0.8075 1.3177 +52120TIP3 OH266422 5.685 4.485 13.005 -0.1434 0.3284 0.3865 +52120TIP3 H166423 5.649 4.460 13.090 1.1243 -3.5599 -0.0168 +52120TIP3 H266424 5.621 4.454 12.942 2.2697 -4.2403 -0.2196 +52121TIP3 OH266425 0.668 0.258 11.499 0.5387 0.3006 0.3210 +52121TIP3 H166426 0.719 0.337 11.485 -2.5490 2.2714 -0.7140 +52121TIP3 H266427 0.679 0.238 11.592 2.4781 1.0439 0.2984 +52122TIP3 OH266428 7.638 4.319 12.393 0.1755 -0.4443 0.1436 +52122TIP3 H166429 7.727 4.305 12.427 -0.1600 -0.6764 0.9654 +52122TIP3 H266430 7.626 4.250 12.328 0.9375 0.1792 -0.6800 +52123TIP3 OH266431 0.332 5.170 13.788 -0.2214 -0.2860 -0.3472 +52123TIP3 H166432 0.347 5.187 13.695 0.0087 -3.5671 -1.0150 +52123TIP3 H266433 0.239 5.146 13.793 -0.6258 1.3204 0.5793 +52124TIP3 OH266434 11.447 2.059 11.123 0.4593 0.1786 0.6885 +52124TIP3 H166435 11.472 1.966 11.119 -0.4081 -0.1052 1.5909 +52124TIP3 H266436 11.491 2.093 11.201 1.2436 0.6867 0.0387 +52125TIP3 OH266437 10.175 2.306 11.901 -0.2843 0.0303 -0.5737 +52125TIP3 H166438 10.183 2.382 11.958 -0.8494 0.2309 -0.7521 +52125TIP3 H266439 10.191 2.340 11.813 -0.3456 -0.0893 -0.6311 +52126TIP3 OH266440 9.068 5.475 12.253 -0.2169 0.3220 0.6850 +52126TIP3 H166441 9.137 5.442 12.311 -0.3600 1.8230 1.7712 +52126TIP3 H266442 9.032 5.550 12.299 -0.4229 1.5216 -1.3189 +52127TIP3 OH266443 1.361 1.132 13.655 0.1556 -0.4731 -0.3363 +52127TIP3 H166444 1.455 1.126 13.675 0.1878 0.3295 -0.2055 +52127TIP3 H266445 1.330 1.042 13.659 1.1796 -0.9182 -1.6824 +52128TIP3 OH266446 5.463 4.228 11.860 0.5572 0.1858 -0.4998 +52128TIP3 H166447 5.395 4.295 11.846 1.7311 1.2119 -1.5502 +52128TIP3 H266448 5.516 4.231 11.781 0.5138 -2.2205 -0.7062 +52129TIP3 OH266449 9.847 6.156 8.419 -0.0263 -0.5870 0.5848 +52129TIP3 H166450 9.941 6.144 8.430 0.1560 0.1083 -0.0844 +52129TIP3 H266451 9.832 6.248 8.443 -0.0670 0.1276 -1.9173 +52130TIP3 OH266452 10.488 10.673 8.947 0.0105 -0.2304 -0.2328 +52130TIP3 H166453 10.506 10.615 9.021 -0.9114 0.5263 0.6057 +52130TIP3 H266454 10.398 10.652 8.922 -0.0810 0.3389 -0.3856 +52131TIP3 OH266455 5.547 8.762 12.205 0.4274 0.1380 -0.3772 +52131TIP3 H166456 5.531 8.850 12.171 0.4293 0.8046 1.2293 +52131TIP3 H266457 5.494 8.704 12.151 -1.6738 1.4459 0.1790 +52132TIP3 OH266458 10.504 8.635 13.550 0.3639 -0.2661 -0.2844 +52132TIP3 H166459 10.557 8.676 13.618 -0.4949 1.9562 -0.8584 +52132TIP3 H266460 10.414 8.661 13.571 -0.2858 -2.1201 -0.5686 +52133TIP3 OH266461 6.095 0.088 12.621 -0.6628 0.5925 -0.6447 +52133TIP3 H166462 6.145 0.116 12.545 0.1605 -0.6130 -0.5724 +52133TIP3 H266463 6.005 0.080 12.590 0.0768 -2.7582 -2.3557 +52134TIP3 OH266464 2.078 1.491 14.053 -0.2853 0.5509 -0.3094 +52134TIP3 H166465 2.112 1.457 13.970 -2.1801 0.9608 -1.3206 +52134TIP3 H266466 2.058 1.414 14.105 2.6044 0.2965 0.5648 +52135TIP3 OH266467 8.567 7.432 7.679 -0.2821 0.0587 0.0297 +52135TIP3 H166468 8.557 7.493 7.606 0.6127 -2.4090 -2.3210 +52135TIP3 H266469 8.655 7.448 7.713 -0.2185 0.3627 -0.2770 +52136TIP3 OH266470 4.904 9.849 7.473 0.7433 -0.4117 -0.5759 +52136TIP3 H166471 4.980 9.866 7.419 1.2105 1.5603 0.5884 +52136TIP3 H266472 4.930 9.778 7.531 2.4103 1.3707 0.9888 +52137TIP3 OH266473 1.522 3.250 8.030 0.3149 -0.3418 -0.2397 +52137TIP3 H166474 1.448 3.198 7.997 0.1012 -0.8318 0.9549 +52137TIP3 H266475 1.596 3.189 8.029 0.1099 -0.6267 0.9743 +52138TIP3 OH266476 3.904 0.716 13.934 0.0964 -0.0596 0.7920 +52138TIP3 H166477 3.899 0.620 13.936 0.9667 -0.1073 0.7593 +52138TIP3 H266478 3.962 0.739 14.006 -2.2756 0.6324 2.6264 +52139TIP3 OH266479 2.221 8.580 14.144 -0.7262 -0.2378 -0.0979 +52139TIP3 H166480 2.201 8.637 14.070 -0.5966 0.0102 0.0591 +52139TIP3 H266481 2.136 8.559 14.182 -0.9095 -1.3450 -1.0375 +52140TIP3 OH266482 8.155 4.871 13.824 -0.4167 -0.3682 -0.2570 +52140TIP3 H166483 8.166 4.913 13.909 -2.0135 -0.7142 0.1491 +52140TIP3 H266484 8.180 4.939 13.761 -0.0438 0.1694 0.4512 +52141TIP3 OH266485 5.387 3.494 9.494 0.3987 -0.7777 1.1642 +52141TIP3 H166486 5.443 3.417 9.496 1.2156 -0.2370 0.1286 +52141TIP3 H266487 5.344 3.494 9.580 -0.8464 -3.2276 0.6161 +52142TIP3 OH266488 4.709 8.184 12.361 -0.2314 0.1752 0.1389 +52142TIP3 H166489 4.726 8.221 12.448 1.5716 -0.8104 0.2496 +52142TIP3 H266490 4.746 8.248 12.300 1.8133 -0.8140 0.2809 +52143TIP3 OH266491 10.216 10.881 11.397 -0.1143 -0.0024 -0.0604 +52143TIP3 H166492 10.195 10.974 11.400 -0.6239 -0.0097 -2.2055 +52143TIP3 H266493 10.277 10.868 11.470 -1.0459 1.7125 1.0986 +52144TIP3 OH266494 10.207 10.781 10.621 -0.9147 0.2516 0.4537 +52144TIP3 H166495 10.132 10.727 10.645 -1.7252 1.8435 1.6463 +52144TIP3 H266496 10.278 10.749 10.676 -1.7599 1.2888 2.2172 +52145TIP3 OH266497 1.881 10.737 10.518 -0.3242 0.1334 -0.1672 +52145TIP3 H166498 1.845 10.716 10.604 0.0314 1.2454 0.2749 +52145TIP3 H266499 1.868 10.832 10.509 -0.2249 0.0578 -1.2801 +52146TIP3 OH266500 2.481 3.186 10.672 0.4210 0.3116 -0.5377 +52146TIP3 H166501 2.553 3.129 10.644 0.2792 0.5107 -1.3417 +52146TIP3 H266502 2.471 3.167 10.765 0.0500 -1.3581 -0.8744 +52147TIP3 OH266503 1.356 6.078 13.476 0.0902 -0.4831 0.2282 +52147TIP3 H166504 1.294 6.023 13.428 0.4944 0.1158 -1.0233 +52147TIP3 H266505 1.395 6.020 13.541 -0.1618 -1.4340 -0.4574 +52148TIP3 OH266506 5.529 4.766 10.289 0.0172 0.0900 0.4746 +52148TIP3 H166507 5.545 4.687 10.340 0.8581 0.5042 0.8756 +52148TIP3 H266508 5.436 4.760 10.264 -0.1942 -0.5196 1.3603 +52149TIP3 OH266509 8.185 4.050 9.437 -0.2198 0.8552 0.0247 +52149TIP3 H166510 8.155 4.044 9.528 0.9595 -0.1134 0.3666 +52149TIP3 H266511 8.107 4.030 9.385 -0.3160 -1.2767 0.8856 +52150TIP3 OH266512 0.987 1.499 14.007 0.8399 -0.2351 0.4405 +52150TIP3 H166513 1.022 1.431 13.951 0.3681 1.2544 -1.7854 +52150TIP3 H266514 1.026 1.580 13.975 -2.9178 1.2847 -0.9777 +52151TIP3 OH266515 8.084 8.546 13.184 -0.0033 -0.6817 0.1986 +52151TIP3 H166516 8.135 8.475 13.223 0.2556 0.0488 1.1988 +52151TIP3 H266517 8.003 8.504 13.156 0.3980 -1.4930 0.2282 +52152TIP3 OH266518 5.312 10.221 12.776 0.0607 0.1849 0.0790 +52152TIP3 H166519 5.395 10.174 12.773 -0.3120 -0.4836 0.1450 +52152TIP3 H266520 5.291 10.241 12.685 -0.2474 -0.6116 -0.0296 +52153TIP3 OH266521 9.385 9.811 12.392 0.4790 0.0996 -0.3386 +52153TIP3 H166522 9.330 9.736 12.414 0.7123 0.1787 0.5310 +52153TIP3 H266523 9.362 9.831 12.301 -0.2612 -0.4354 -0.2785 +52154TIP3 OH266524 6.323 10.646 13.377 -0.4216 -0.0427 0.3356 +52154TIP3 H166525 6.394 10.709 13.371 -1.5711 1.3681 0.8605 +52154TIP3 H266526 6.360 10.573 13.426 1.0401 0.0609 -0.5629 +52155TIP3 OH266527 5.258 0.505 9.625 -0.4562 0.1861 -0.1025 +52155TIP3 H166528 5.325 0.518 9.558 0.4168 1.5000 0.9681 +52155TIP3 H266529 5.186 0.462 9.579 0.4972 0.1543 -1.6424 +52156TIP3 OH266530 5.124 0.531 8.432 0.0821 -0.2357 -0.0245 +52156TIP3 H166531 5.121 0.436 8.442 -1.3814 -0.0239 2.6710 +52156TIP3 H266532 5.203 0.557 8.479 -0.0793 -0.0779 0.1644 +52157TIP3 OH266533 3.502 4.933 13.930 0.6200 -0.6769 0.2657 +52157TIP3 H166534 3.488 4.840 13.915 -0.9396 -0.1430 -2.2344 +52157TIP3 H266535 3.540 4.965 13.848 -0.8936 1.2234 0.2283 +52158TIP3 OH266536 7.866 2.923 8.888 -0.3585 -0.1415 -0.1454 +52158TIP3 H166537 7.950 2.968 8.886 -0.3630 -0.1425 -0.4821 +52158TIP3 H266538 7.874 2.860 8.959 -0.7129 1.0869 1.0283 +52159TIP3 OH266539 9.268 4.105 14.601 -0.1416 -0.0204 -0.4731 +52159TIP3 H166540 9.307 4.062 14.677 2.1884 -0.3358 -1.7399 +52159TIP3 H266541 9.196 4.048 14.575 1.5825 -2.1601 -0.8712 +52160TIP3 OH266542 5.472 11.323 8.944 0.3217 0.5575 -0.2247 +52160TIP3 H166543 5.392 11.370 8.921 -0.6049 -1.3067 -1.0482 +52160TIP3 H266544 5.515 11.305 8.860 -0.2639 -1.5162 -0.1541 +52161TIP3 OH266545 7.724 6.897 11.724 0.2254 -0.2880 -0.0889 +52161TIP3 H166546 7.739 6.817 11.673 0.9810 -0.7086 0.7820 +52161TIP3 H266547 7.774 6.964 11.679 0.8945 -0.6604 0.0856 +52162TIP3 OH266548 2.748 2.714 8.759 -0.2088 -0.5366 0.1029 +52162TIP3 H166549 2.768 2.800 8.721 -0.9358 -0.9465 -1.2692 +52162TIP3 H266550 2.753 2.728 8.854 1.0600 0.6715 -0.1176 +52163TIP3 OH266551 7.577 0.282 11.917 0.6696 0.0224 0.2182 +52163TIP3 H166552 7.482 0.288 11.919 0.6399 1.0707 -1.8337 +52163TIP3 H266553 7.595 0.188 11.920 -0.3949 -0.1558 1.2450 +52164TIP3 OH266554 9.770 8.949 13.408 0.3666 -0.3619 -0.3654 +52164TIP3 H166555 9.768 8.976 13.500 0.5684 0.0029 -0.4634 +52164TIP3 H266556 9.782 8.854 13.411 0.5977 -0.3259 -0.0140 +52165TIP3 OH266557 10.417 4.146 10.099 -0.2822 0.4063 -0.2684 +52165TIP3 H166558 10.376 4.162 10.014 -0.0944 -1.4877 -0.7555 +52165TIP3 H266559 10.472 4.069 10.085 -0.3186 -0.0089 1.6008 +52166TIP3 OH266560 10.895 0.911 10.708 -0.3419 0.0167 0.1523 +52166TIP3 H166561 10.974 0.964 10.719 -0.7003 0.6090 -0.0426 +52166TIP3 H266562 10.867 0.890 10.798 0.1823 -0.4278 0.2162 +52167TIP3 OH266563 7.573 3.280 12.551 0.4860 0.7212 -0.6830 +52167TIP3 H166564 7.549 3.308 12.463 -1.0074 1.3689 -0.1158 +52167TIP3 H266565 7.635 3.209 12.538 0.2720 0.7881 -2.2568 +52168TIP3 OH266566 7.909 5.903 10.343 0.1437 0.3170 0.3881 +52168TIP3 H166567 7.904 5.808 10.336 -2.0300 0.3898 0.3562 +52168TIP3 H266568 8.000 5.924 10.322 1.1637 -1.8703 2.1614 +52169TIP3 OH266569 0.145 9.966 9.324 0.3358 -0.1050 -0.2272 +52169TIP3 H166570 0.187 9.891 9.281 -0.0097 -1.0826 1.0668 +52169TIP3 H266571 0.087 9.926 9.390 -1.4126 1.2377 -0.8602 +52170TIP3 OH266572 11.531 3.426 8.345 -0.2860 -0.0065 -0.6757 +52170TIP3 H166573 11.486 3.354 8.389 -1.0093 -0.1552 -1.6030 +52170TIP3 H266574 11.550 3.392 8.257 2.7438 -0.3639 0.0063 +52171TIP3 OH266575 2.998 7.033 12.265 -0.0646 0.4216 -0.2167 +52171TIP3 H166576 3.061 7.074 12.324 1.7383 0.8729 -2.2915 +52171TIP3 H266577 2.917 7.082 12.276 1.2008 2.6952 -0.5112 +52172TIP3 OH266578 10.529 5.548 10.103 0.3015 -0.3092 -0.1475 +52172TIP3 H166579 10.509 5.467 10.056 2.6580 -1.7141 1.0884 +52172TIP3 H266580 10.613 5.576 10.068 1.1671 -0.3182 1.8314 +52173TIP3 OH266581 7.190 9.439 9.935 -0.0134 -0.0488 -0.3692 +52173TIP3 H166582 7.240 9.442 10.017 0.5214 -1.4436 -0.6251 +52173TIP3 H266583 7.186 9.346 9.912 0.0704 0.3329 -2.0689 +52174TIP3 OH266584 3.753 4.890 11.695 0.4891 -0.2725 -0.4024 +52174TIP3 H166585 3.811 4.965 11.711 1.6941 -1.1021 -0.7548 +52174TIP3 H266586 3.668 4.930 11.679 0.8167 0.9644 0.6512 +52175TIP3 OH266587 2.342 6.342 11.804 0.0056 -0.8095 -0.4513 +52175TIP3 H166588 2.272 6.362 11.866 -1.4184 -0.4567 -2.0761 +52175TIP3 H266589 2.416 6.317 11.858 -0.9352 0.1907 1.4004 +52176TIP3 OH266590 11.568 2.038 9.666 0.9273 -1.2526 0.2812 +52176TIP3 H166591 11.619 2.085 9.600 0.0707 0.6515 0.8843 +52176TIP3 H266592 11.539 1.958 9.623 2.2242 -1.1229 -0.8956 +52177TIP3 OH266593 0.236 10.413 14.796 -0.3870 -0.3315 -0.1417 +52177TIP3 H166594 0.230 10.444 14.886 0.1958 0.8799 -0.5017 +52177TIP3 H266595 0.331 10.409 14.779 -0.3922 -2.6709 -0.0167 +52178TIP3 OH266596 3.956 0.828 13.680 -0.0282 1.0083 0.2118 +52178TIP3 H166597 3.914 0.786 13.755 2.1633 0.1752 1.0335 +52178TIP3 H266598 3.920 0.783 13.603 -1.5931 1.2314 0.7832 +52179TIP3 OH266599 7.662 7.864 11.175 -0.3471 0.3035 -0.0018 +52179TIP3 H166600 7.684 7.806 11.102 0.1454 0.3924 0.0754 +52179TIP3 H266601 7.708 7.826 11.250 -1.3761 -0.1694 0.4083 +52180TIP3 OH266602 10.555 2.230 9.411 -0.1534 -0.5710 0.3298 +52180TIP3 H166603 10.528 2.179 9.488 -0.9872 -1.7168 -0.7010 +52180TIP3 H266604 10.492 2.207 9.343 1.6024 -0.9466 -1.2478 +52181TIP3 OH266605 0.034 1.216 12.764 -0.0682 -0.3803 0.3946 +52181TIP3 H166606 0.038 1.148 12.832 1.6691 -0.0843 0.6536 +52181TIP3 H266607 0.076 1.292 12.804 0.9050 -0.1670 -0.9496 +52182TIP3 OH266608 0.095 5.501 12.543 -0.2050 -0.0167 0.0407 +52182TIP3 H166609 0.058 5.423 12.503 1.5880 -1.4770 1.0450 +52182TIP3 H266610 0.179 5.514 12.498 -0.2465 1.0465 0.2286 +52183TIP3 OH266611 4.311 10.231 9.478 -0.0496 0.5764 -0.3680 +52183TIP3 H166612 4.344 10.183 9.554 -0.7527 -0.4738 -0.7005 +52183TIP3 H266613 4.280 10.314 9.514 1.6789 1.0492 0.1413 +52184TIP3 OH266614 1.108 8.547 13.265 0.5265 -0.5680 0.2277 +52184TIP3 H166615 1.120 8.591 13.350 -1.0601 0.9856 -0.2892 +52184TIP3 H266616 1.024 8.502 13.273 1.2018 -1.9309 0.0493 +52185TIP3 OH266617 11.201 1.070 14.665 0.2630 0.0847 0.1593 +52185TIP3 H166618 11.279 1.110 14.626 -0.0453 -0.7405 -1.3821 +52185TIP3 H266619 11.130 1.130 14.643 0.4973 1.1541 2.0906 +52186TIP3 OH266620 2.307 5.240 12.777 0.1525 -0.4145 -0.4169 +52186TIP3 H166621 2.328 5.334 12.782 -0.2496 -0.2741 -1.2001 +52186TIP3 H266622 2.253 5.232 12.698 -1.6791 -0.9530 0.8304 +52187TIP3 OH266623 4.137 6.592 8.806 -0.0314 0.5694 -0.2459 +52187TIP3 H166624 4.163 6.681 8.830 0.1528 0.4996 -0.1830 +52187TIP3 H266625 4.097 6.557 8.885 -1.2977 1.0403 -0.6555 +52188TIP3 OH266626 10.248 7.539 13.168 0.0806 -0.1990 -0.4231 +52188TIP3 H166627 10.258 7.634 13.166 -0.8083 -0.0949 -2.2694 +52188TIP3 H266628 10.202 7.521 13.249 0.7133 0.8764 0.1993 +52189TIP3 OH266629 0.211 4.155 13.272 0.5103 -0.3990 0.0674 +52189TIP3 H166630 0.223 4.126 13.363 -0.4717 -1.8165 -0.2365 +52189TIP3 H266631 0.295 4.136 13.230 0.9779 0.2779 0.6567 +52190TIP3 OH266632 6.229 6.839 14.513 -0.4085 -0.3342 -0.0811 +52190TIP3 H166633 6.252 6.766 14.456 -0.5154 -0.6000 0.2090 +52190TIP3 H266634 6.272 6.819 14.596 0.6035 0.5739 -0.3684 +52191TIP3 OH266635 10.947 6.701 14.225 -0.0570 -0.0788 0.6543 +52191TIP3 H166636 10.997 6.629 14.187 -0.2197 0.5898 -0.8801 +52191TIP3 H266637 10.994 6.722 14.306 0.2809 -1.5495 0.8762 +52192TIP3 OH266638 10.671 2.016 8.008 0.1443 -0.0770 -0.6061 +52192TIP3 H166639 10.675 1.923 7.986 -0.0550 0.1669 -1.7202 +52192TIP3 H266640 10.724 2.024 8.088 -0.7382 -1.3145 0.1437 +52193TIP3 OH266641 6.602 4.384 12.745 -0.0185 0.0756 -0.5223 +52193TIP3 H166642 6.600 4.289 12.729 1.5616 0.1600 -1.5061 +52193TIP3 H266643 6.596 4.393 12.840 0.6497 -1.0671 -0.3514 +52194TIP3 OH266644 4.024 2.354 9.004 -0.0685 0.1002 -0.5282 +52194TIP3 H166645 4.113 2.326 9.025 -0.6219 -0.5958 1.0679 +52194TIP3 H266646 3.991 2.285 8.945 0.5161 0.4944 -1.3296 +52195TIP3 OH266647 7.812 1.250 11.038 -0.2666 0.0358 -0.5227 +52195TIP3 H166648 7.860 1.300 11.103 -1.8999 0.9208 0.0422 +52195TIP3 H266649 7.853 1.163 11.040 -0.3555 -0.0117 1.7879 +52196TIP3 OH266650 9.127 10.893 11.706 -0.0376 -0.0112 0.0484 +52196TIP3 H166651 9.180 10.963 11.667 -0.8329 1.1337 0.9636 +52196TIP3 H266652 9.116 10.830 11.635 1.9693 0.0218 -0.3687 +52197TIP3 OH266653 6.281 6.620 14.167 0.1608 -0.5814 -0.0601 +52197TIP3 H166654 6.215 6.688 14.156 -1.7908 -2.1970 1.1854 +52197TIP3 H266655 6.295 6.615 14.262 0.6526 -1.5573 -0.1733 +52198TIP3 OH266656 8.455 4.731 13.494 -0.6983 0.0895 0.0166 +52198TIP3 H166657 8.514 4.662 13.463 -0.6733 -1.3760 2.9750 +52198TIP3 H266658 8.387 4.737 13.427 0.0897 -1.7746 -1.0188 +52199TIP3 OH266659 10.570 8.963 14.059 0.4508 0.2174 -0.3441 +52199TIP3 H166660 10.477 8.944 14.069 0.4754 -0.0796 -0.6987 +52199TIP3 H266661 10.574 9.058 14.047 0.2061 0.2440 -0.2181 +52200TIP3 OH266662 10.221 5.537 12.457 0.1754 0.1064 -0.6205 +52200TIP3 H166663 10.261 5.509 12.375 0.3927 -0.1520 -0.4260 +52200TIP3 H266664 10.236 5.632 12.460 2.4430 -0.2364 0.3588 +52201TIP3 OH266665 7.501 9.581 11.920 -0.1533 0.4978 0.0800 +52201TIP3 H166666 7.537 9.525 11.851 -2.5554 -0.7559 -0.2499 +52201TIP3 H266667 7.430 9.629 11.878 1.0986 3.0322 0.6568 +52202TIP3 OH266668 7.318 10.112 12.952 0.6225 -0.3328 0.1522 +52202TIP3 H166669 7.412 10.102 12.965 1.0420 -0.4192 -2.4229 +52202TIP3 H266670 7.309 10.138 12.860 -1.7438 2.2396 0.9787 +52203TIP3 OH266671 7.328 5.232 13.504 0.2672 -0.2041 -0.0169 +52203TIP3 H166672 7.344 5.138 13.502 -1.7748 -0.5912 -0.1864 +52203TIP3 H266673 7.368 5.265 13.423 -0.2198 -1.1602 -0.6649 +52204TIP3 OH266674 2.419 4.544 13.750 0.1738 -0.5105 -0.1972 +52204TIP3 H166675 2.437 4.505 13.665 -0.4470 -0.8912 -0.1583 +52204TIP3 H266676 2.324 4.540 13.759 0.3115 -1.6947 1.0833 +52205TIP3 OH266677 3.064 2.731 8.339 0.1687 -0.4592 -0.5247 +52205TIP3 H166678 3.153 2.732 8.303 1.5382 1.0366 2.5043 +52205TIP3 H266679 3.073 2.685 8.422 -2.1360 -1.0928 -0.5653 +52206TIP3 OH266680 3.115 1.243 14.246 -0.3939 0.6258 0.0108 +52206TIP3 H166681 3.031 1.269 14.286 -0.4587 -0.0939 0.3553 +52206TIP3 H266682 3.136 1.315 14.187 -0.4772 1.5473 1.0719 +52207TIP3 OH266683 5.253 0.079 8.122 -0.3092 0.2693 0.0264 +52207TIP3 H166684 5.228 0.009 8.182 1.4382 -0.2184 0.2529 +52207TIP3 H266685 5.264 0.156 8.178 -1.6590 0.6000 -0.1385 +52208TIP3 OH266686 5.910 3.685 9.438 -0.5249 0.0894 0.2768 +52208TIP3 H166687 5.828 3.734 9.446 0.1597 1.3508 -0.1451 +52208TIP3 H266688 5.904 3.616 9.505 -2.9375 -1.3853 -1.3148 +52209TIP3 OH266689 8.522 5.605 8.964 -0.4687 -0.2208 -0.4362 +52209TIP3 H166690 8.449 5.648 8.920 1.2826 0.5653 -2.8067 +52209TIP3 H266691 8.532 5.652 9.047 -1.2156 1.1718 -1.1163 +52210TIP3 OH266692 5.001 1.920 13.750 0.5571 -0.1390 -0.6412 +52210TIP3 H166693 4.949 1.847 13.716 0.3486 0.0821 -0.8020 +52210TIP3 H266694 5.002 1.984 13.678 0.9473 -0.0894 -0.5928 +52211TIP3 OH266695 4.164 4.030 14.021 -0.5068 -0.1205 0.0074 +52211TIP3 H166696 4.108 4.003 13.949 0.3617 1.7213 -1.4407 +52211TIP3 H266697 4.119 3.999 14.100 -3.0319 0.4118 -1.1390 +52212TIP3 OH266698 9.823 3.636 11.362 -0.6835 -0.7815 -0.4286 +52212TIP3 H166699 9.841 3.727 11.338 2.0575 -1.1299 -0.0630 +52212TIP3 H266700 9.751 3.609 11.305 -0.4310 1.1237 -1.7235 +52213TIP3 OH266701 6.637 4.529 14.468 -0.0228 0.7127 -0.3967 +52213TIP3 H166702 6.716 4.476 14.459 -0.3549 -0.0281 0.7804 +52213TIP3 H266703 6.568 4.477 14.426 -0.1478 0.6987 -0.1749 +52214TIP3 OH266704 6.992 9.321 10.522 -0.3843 -0.1368 0.6005 +52214TIP3 H166705 6.989 9.279 10.436 -0.6288 -1.1289 1.0784 +52214TIP3 H266706 6.965 9.412 10.505 0.5911 -0.0265 -0.5237 +52215TIP3 OH266707 0.338 0.522 10.683 0.3479 0.1973 0.3824 +52215TIP3 H166708 0.404 0.453 10.686 0.0019 -0.3708 -2.6160 +52215TIP3 H266709 0.384 0.599 10.649 -0.2039 0.1567 -0.5039 +52216TIP3 OH266710 4.097 9.853 12.673 0.1346 -0.2448 0.1009 +52216TIP3 H166711 4.108 9.758 12.672 -0.1855 -0.2952 0.7813 +52216TIP3 H266712 4.010 9.867 12.711 0.8577 0.3512 1.6307 +52217TIP3 OH266713 9.255 5.793 8.455 -0.0653 -0.0768 -0.6003 +52217TIP3 H166714 9.217 5.800 8.367 0.2294 -1.5281 -0.8624 +52217TIP3 H266715 9.281 5.702 8.463 -0.2862 -0.0161 1.0999 +52218TIP3 OH266716 8.836 9.598 12.039 -0.4380 0.1432 -0.7462 +52218TIP3 H166717 8.887 9.542 11.981 0.1406 -0.9192 0.7292 +52218TIP3 H266718 8.749 9.558 12.042 -0.6006 0.4519 -1.2024 +52219TIP3 OH266719 8.178 3.176 13.999 0.5542 0.4871 -0.0648 +52219TIP3 H166720 8.167 3.104 13.936 0.4996 0.7300 -0.3371 +52219TIP3 H266721 8.260 3.157 14.043 0.0497 -0.2777 0.5714 +52220TIP3 OH266722 7.743 7.933 11.445 0.0018 -0.1488 0.6915 +52220TIP3 H166723 7.812 7.977 11.494 0.3719 -1.5273 1.4604 +52220TIP3 H266724 7.741 7.845 11.481 -0.3091 -0.9580 -1.2008 +52221TIP3 OH266725 6.838 8.677 8.125 0.1816 0.3838 -0.1106 +52221TIP3 H166726 6.906 8.663 8.059 -0.8414 0.2225 -1.1780 +52221TIP3 H266727 6.862 8.760 8.166 1.0956 0.2621 -0.3716 +52222TIP3 OH266728 11.298 0.921 10.586 0.3637 -0.3869 0.1414 +52222TIP3 H166729 11.316 0.963 10.502 0.0423 -1.1303 -0.3091 +52222TIP3 H266730 11.264 0.991 10.641 -0.1978 -0.0654 -0.6009 +52223TIP3 OH266731 5.554 0.127 11.494 0.1324 -0.0964 0.3999 +52223TIP3 H166732 5.580 0.037 11.514 0.5556 0.2588 1.5361 +52223TIP3 H266733 5.478 0.143 11.549 1.5784 1.0426 2.1716 +52224TIP3 OH266734 6.491 7.074 13.277 0.3451 0.7520 -0.3470 +52224TIP3 H166735 6.513 7.028 13.358 -0.6484 0.2597 -0.3355 +52224TIP3 H266736 6.440 7.150 13.306 -2.1632 -0.7228 -0.5715 +52225TIP3 OH266737 0.225 0.600 8.726 0.4878 -0.1353 -0.5436 +52225TIP3 H166738 0.247 0.547 8.649 0.5136 1.8343 -1.9929 +52225TIP3 H266739 0.308 0.638 8.753 0.4210 -0.5574 0.2927 +52226TIP3 OH266740 3.848 10.951 14.259 -0.2682 0.0865 -0.2163 +52226TIP3 H166741 3.933 10.931 14.298 0.0315 -1.3454 -1.4803 +52226TIP3 H266742 3.818 11.030 14.304 0.8088 -0.5165 1.6401 +52227TIP3 OH266743 2.717 8.408 10.557 0.3300 -0.6680 -0.0486 +52227TIP3 H166744 2.628 8.442 10.565 0.4511 0.2230 -2.0135 +52227TIP3 H266745 2.773 8.480 10.586 0.4704 -0.5440 -0.6243 +52228TIP3 OH266746 4.769 1.844 12.572 0.1644 -0.1894 -0.4719 +52228TIP3 H166747 4.716 1.798 12.637 0.3837 -0.4256 -0.4605 +52228TIP3 H266748 4.813 1.775 12.524 1.1388 0.0300 0.0856 +52229TIP3 OH266749 1.560 4.386 12.318 0.4439 1.0800 -0.6423 +52229TIP3 H166750 1.549 4.291 12.319 -0.2726 1.1516 -1.1869 +52229TIP3 H266751 1.604 4.404 12.235 1.2280 1.1700 -0.2211 +52230TIP3 OH266752 7.293 3.334 15.029 -0.7087 -0.3459 -0.2356 +52230TIP3 H166753 7.282 3.277 14.953 0.7045 -0.5244 -0.3292 +52230TIP3 H266754 7.227 3.403 15.017 -0.6345 -0.4790 -1.5298 +52231TIP3 OH266755 6.327 7.889 9.115 -0.0483 -0.3288 0.3699 +52231TIP3 H166756 6.322 7.874 9.020 0.0408 -0.4167 0.3789 +52231TIP3 H266757 6.386 7.821 9.146 -2.3741 -2.2092 0.9200 +52232TIP3 OH266758 5.086 3.317 8.547 -0.1479 0.9188 -0.0103 +52232TIP3 H166759 5.147 3.389 8.529 1.8095 -0.3337 1.2816 +52232TIP3 H266760 5.003 3.361 8.566 1.1791 2.9489 1.6288 +52233TIP3 OH266761 5.835 6.497 14.880 -0.0690 0.3847 -0.6071 +52233TIP3 H166762 5.857 6.416 14.925 -3.7320 -1.1565 -1.1944 +52233TIP3 H266763 5.823 6.562 14.950 -1.3007 -0.7899 0.3244 +52234TIP3 OH266764 1.440 6.347 12.243 -0.1698 -0.1807 -0.2508 +52234TIP3 H166765 1.352 6.320 12.269 0.2740 0.1722 1.8041 +52234TIP3 H266766 1.429 6.436 12.209 -0.6833 -0.3716 -0.5951 +52235TIP3 OH266767 6.227 11.480 15.341 -0.0675 0.3222 0.2346 +52235TIP3 H166768 6.156 11.542 15.327 -0.5473 -0.4503 -0.8832 +52235TIP3 H266769 6.186 11.404 15.382 -0.2368 -0.7537 -1.8092 +52236TIP3 OH266770 5.102 7.895 12.551 0.6715 -0.2167 0.1905 +52236TIP3 H166771 5.072 7.926 12.637 1.4033 1.9245 -0.2682 +52236TIP3 H266772 5.172 7.956 12.527 1.1002 -1.3310 -1.5322 +52237TIP3 OH266773 10.033 5.129 13.787 -0.3935 0.3182 0.2523 +52237TIP3 H166774 10.059 5.076 13.711 -0.5980 -0.7332 0.9033 +52237TIP3 H266775 10.081 5.211 13.776 1.4657 -0.7084 0.2381 +52238TIP3 OH266776 9.672 0.676 13.069 -0.0646 -0.4688 0.4536 +52238TIP3 H166777 9.619 0.756 13.062 1.2411 0.5384 1.6060 +52238TIP3 H266778 9.680 0.661 13.163 0.1170 -1.7039 0.2533 +52239TIP3 OH266779 7.884 5.639 13.982 -0.1239 -0.6471 -0.2074 +52239TIP3 H166780 7.919 5.637 13.893 1.0237 -0.2021 0.2200 +52239TIP3 H266781 7.834 5.721 13.987 1.6042 0.4234 0.1935 +52240TIP3 OH266782 3.872 3.510 12.358 0.0094 -0.0311 0.4149 +52240TIP3 H166783 3.787 3.498 12.317 0.5342 0.2353 -0.8074 +52240TIP3 H266784 3.917 3.427 12.346 -0.6416 -0.7799 2.5726 +52241TIP3 OH266785 9.786 9.328 13.374 -0.0970 -0.2000 -0.1120 +52241TIP3 H166786 9.703 9.336 13.420 0.8802 0.6250 1.5932 +52241TIP3 H266787 9.785 9.399 13.310 -0.5648 0.0180 0.1354 +52242TIP3 OH266788 0.704 0.918 13.980 0.3730 0.0277 -0.2458 +52242TIP3 H166789 0.800 0.911 13.980 0.4275 0.6424 0.5954 +52242TIP3 H266790 0.677 0.872 14.059 -0.0901 -0.7505 -0.8389 +52243TIP3 OH266791 11.372 0.275 9.876 0.5116 -0.0149 0.4958 +52243TIP3 H166792 11.413 0.339 9.933 -1.0180 1.9165 -0.4331 +52243TIP3 H266793 11.359 0.321 9.793 -0.7628 -1.4881 -0.1861 +52244TIP3 OH266794 9.853 0.417 14.483 -0.0326 0.3135 -0.5822 +52244TIP3 H166795 9.808 0.458 14.557 -0.9009 -1.2715 -0.1685 +52244TIP3 H266796 9.847 0.323 14.501 0.0380 -0.1017 -2.4906 +52245TIP3 OH266797 5.517 3.117 10.698 -0.1629 0.2525 -0.4515 +52245TIP3 H166798 5.567 3.061 10.757 -1.6740 0.7225 1.3841 +52245TIP3 H266799 5.451 3.059 10.660 -2.7408 0.8526 2.6264 +52246TIP3 OH266800 4.803 9.924 10.273 0.1155 -0.3145 0.0347 +52246TIP3 H166801 4.746 9.880 10.209 -0.8598 1.7684 -0.6114 +52246TIP3 H266802 4.862 9.855 10.304 -1.5495 -2.1341 -0.6558 +52247TIP3 OH266803 8.048 10.401 8.667 0.2900 -0.2379 -0.2988 +52247TIP3 H166804 8.001 10.474 8.627 0.0535 -0.3495 -0.2309 +52247TIP3 H266805 7.978 10.341 8.696 0.3155 0.7516 2.1007 +52248TIP3 OH266806 11.209 11.483 9.104 0.2806 0.3785 0.6368 +52248TIP3 H166807 11.218 11.397 9.062 -1.3975 0.1645 0.6520 +52248TIP3 H266808 11.239 11.469 9.193 1.1971 0.1296 0.3013 +52249TIP3 OH266809 4.596 7.542 10.610 -0.1944 -0.5242 0.2260 +52249TIP3 H166810 4.656 7.523 10.682 -2.1524 -1.3885 1.7241 +52249TIP3 H266811 4.572 7.455 10.576 0.3985 -0.1423 -1.2619 +52250TIP3 OH266812 9.430 3.861 14.130 0.1967 -0.0891 0.5479 +52250TIP3 H166813 9.514 3.908 14.131 -0.4173 1.0518 0.2231 +52250TIP3 H266814 9.446 3.785 14.074 1.4974 -0.8671 1.8906 +52251TIP3 OH266815 5.138 11.138 9.277 0.1866 -0.0053 0.1207 +52251TIP3 H166816 5.159 11.138 9.370 0.8552 -0.5225 -0.0257 +52251TIP3 H266817 5.213 11.182 9.236 0.6121 -1.1053 -0.3185 +52252TIP3 OH266818 5.494 3.560 10.143 0.1465 0.9900 0.0068 +52252TIP3 H166819 5.538 3.559 10.058 -0.0394 0.6383 -0.0859 +52252TIP3 H266820 5.553 3.608 10.200 -0.1883 2.1493 -0.5785 +52253TIP3 OH266821 10.711 7.785 14.078 0.2315 -0.3271 -0.6386 +52253TIP3 H166822 10.676 7.715 14.023 -0.5220 -0.4934 0.0259 +52253TIP3 H266823 10.749 7.848 14.017 1.5018 -1.6054 -1.2280 +52254TIP3 OH266824 2.961 5.154 10.054 -0.6442 -0.0813 -0.1526 +52254TIP3 H166825 2.873 5.146 10.090 -0.8692 1.9625 -0.1033 +52254TIP3 H266826 3.019 5.151 10.131 -0.7267 -0.5870 -0.1074 +52255TIP3 OH266827 10.313 10.170 7.643 0.3429 0.2905 0.1376 +52255TIP3 H166828 10.291 10.091 7.594 1.0700 -1.0026 1.7897 +52255TIP3 H266829 10.287 10.242 7.586 -1.7935 -1.1172 -0.7847 +52256TIP3 OH266830 3.791 7.451 11.734 0.4756 -0.0754 0.6358 +52256TIP3 H166831 3.769 7.368 11.692 0.3082 -0.9642 2.4138 +52256TIP3 H266832 3.707 7.482 11.769 0.6475 0.5438 0.5053 +52257TIP3 OH266833 6.761 10.066 13.393 0.4571 -0.2487 -0.1485 +52257TIP3 H166834 6.831 10.096 13.336 0.8039 1.1993 0.9735 +52257TIP3 H266835 6.786 9.976 13.417 2.7486 0.6980 1.3673 +52258TIP3 OH266836 9.335 0.910 9.260 0.3869 -0.1587 -0.4422 +52258TIP3 H166837 9.302 0.825 9.233 -0.5965 0.0847 -0.0491 +52258TIP3 H266838 9.428 0.909 9.235 0.4503 -1.4261 -0.2363 +52259TIP3 OH266839 2.484 3.693 11.956 -0.3720 0.3932 -0.3428 +52259TIP3 H166840 2.562 3.645 11.929 -0.2230 1.0617 -1.1358 +52259TIP3 H266841 2.411 3.645 11.916 -0.2987 0.3110 -0.3784 +52260TIP3 OH266842 5.885 -0.014 12.292 -0.6244 -0.0878 -0.4267 +52260TIP3 H166843 5.832 0.065 12.280 0.3788 0.9830 1.5801 +52260TIP3 H266844 5.968 0.006 12.251 -0.7494 -0.5785 -0.9321 +52261TIP3 OH266845 4.999 4.658 11.515 -0.5002 0.3916 0.2500 +52261TIP3 H166846 4.995 4.733 11.575 -0.8633 -0.0844 0.8408 +52261TIP3 H266847 5.092 4.647 11.497 -0.3611 0.3710 0.9558 +52262TIP3 OH266848 8.339 2.563 13.962 0.2507 -0.5234 0.0055 +52262TIP3 H166849 8.412 2.525 14.011 1.6311 -2.7311 -3.3168 +52262TIP3 H266850 8.272 2.494 13.961 -1.7692 1.2374 2.4731 +52263TIP3 OH266851 0.872 0.466 14.462 -0.4379 -0.7623 0.0199 +52263TIP3 H166852 0.893 0.372 14.464 0.2466 -0.6239 -0.4921 +52263TIP3 H266853 0.807 0.477 14.531 -0.4728 -1.6059 0.1315 +52264TIP3 OH266854 8.497 1.660 9.039 0.0130 -0.1655 0.1542 +52264TIP3 H166855 8.469 1.752 9.035 0.2859 -0.0094 1.4784 +52264TIP3 H266856 8.457 1.620 8.962 0.8149 1.3010 -1.0895 +52265TIP3 OH266857 2.075 4.647 8.813 0.5163 0.2156 -0.0556 +52265TIP3 H166858 2.064 4.730 8.767 -1.9423 0.1453 0.2416 +52265TIP3 H266859 2.052 4.581 8.748 -0.2884 -0.0362 0.4627 +52266TIP3 OH266860 7.747 9.527 12.555 0.0415 0.4037 0.2334 +52266TIP3 H166861 7.688 9.452 12.555 -0.3174 0.6825 0.2291 +52266TIP3 H266862 7.729 9.572 12.637 -0.6192 1.1612 -0.3159 +52267TIP3 OH266863 5.006 1.727 10.186 -0.1075 0.4870 0.3886 +52267TIP3 H166864 4.918 1.765 10.196 -0.4626 -0.4945 1.1417 +52267TIP3 H266865 5.004 1.686 10.100 0.2114 1.9425 -0.3500 +52268TIP3 OH266866 10.710 0.191 11.867 0.3556 0.1074 0.5398 +52268TIP3 H166867 10.678 0.169 11.954 -1.8462 0.3228 -0.1706 +52268TIP3 H266868 10.632 0.213 11.816 1.3985 -1.3105 -1.8832 +52269TIP3 OH266869 10.324 5.345 11.126 0.8135 -0.6660 -0.1408 +52269TIP3 H166870 10.273 5.425 11.143 0.0606 -0.8137 -1.5439 +52269TIP3 H266871 10.277 5.302 11.055 2.6786 -1.0254 -1.2138 +52270TIP3 OH266872 3.990 1.705 12.580 -0.6829 -0.1443 -0.0995 +52270TIP3 H166873 4.004 1.778 12.641 0.1809 -1.2336 1.0655 +52270TIP3 H266874 3.980 1.747 12.495 0.7132 1.3038 0.3903 +52271TIP3 OH266875 3.324 3.659 10.931 -0.0400 -0.1280 0.0437 +52271TIP3 H166876 3.297 3.693 10.845 0.6471 1.0166 0.2578 +52271TIP3 H266877 3.253 3.687 10.990 -0.5433 -0.9697 -0.1526 +52272TIP3 OH266878 9.092 4.010 12.155 -0.0234 -0.2963 0.2403 +52272TIP3 H166879 9.064 3.927 12.193 -1.3509 0.7659 1.7151 +52272TIP3 H266880 9.017 4.041 12.105 -0.5297 1.1609 1.7763 +52273TIP3 OH266881 3.519 11.508 14.832 -0.3982 -0.0224 0.1030 +52273TIP3 H166882 3.609 11.542 14.829 -0.4176 0.3468 2.1920 +52273TIP3 H266883 3.477 11.558 14.901 -2.0172 -0.7075 -0.3461 +52274TIP3 OH266884 2.778 6.568 14.815 0.7542 0.2366 -0.0967 +52274TIP3 H166885 2.857 6.572 14.760 0.7963 -0.2372 -0.0742 +52274TIP3 H266886 2.713 6.621 14.768 -0.3302 -2.9175 -2.4430 +52275TIP3 OH266887 8.546 3.811 7.864 0.1651 0.1556 -0.0830 +52275TIP3 H166888 8.529 3.823 7.771 -1.6584 2.3465 0.4499 +52275TIP3 H266889 8.625 3.862 7.881 1.3306 -1.3948 -0.6309 +52276TIP3 OH266890 7.360 5.903 9.741 -0.0380 -0.3211 0.0074 +52276TIP3 H166891 7.441 5.939 9.707 -0.1917 -0.0477 -0.0657 +52276TIP3 H266892 7.388 5.832 9.800 0.2617 -0.0150 0.2346 +52277TIP3 OH266893 4.806 10.948 9.721 -0.0473 -0.5757 -0.0331 +52277TIP3 H166894 4.834 11.021 9.665 -1.5890 -1.1300 -1.6401 +52277TIP3 H266895 4.830 10.975 9.809 -0.2483 1.7491 -0.6167 +52278TIP3 OH266896 7.324 8.136 14.197 -0.7487 0.0448 1.0571 +52278TIP3 H166897 7.345 8.104 14.109 -0.2804 -1.0569 1.5383 +52278TIP3 H266898 7.318 8.231 14.188 0.1749 0.0268 0.0074 +52279TIP3 OH266899 0.791 3.088 13.503 -0.3040 0.4967 -0.3777 +52279TIP3 H166900 0.864 3.103 13.563 1.4389 0.1110 -2.3081 +52279TIP3 H266901 0.727 3.157 13.526 0.6671 0.8919 1.3021 +52280TIP3 OH266902 5.566 4.191 7.376 -0.1019 0.5135 -0.5442 +52280TIP3 H166903 5.478 4.163 7.403 -0.1808 -0.2634 -1.5234 +52280TIP3 H266904 5.598 4.244 7.449 -1.2852 0.6037 -0.0636 +52281TIP3 OH266905 2.777 4.258 8.706 -0.3662 -0.4491 -0.5232 +52281TIP3 H166906 2.865 4.262 8.744 -0.2075 -0.1412 -0.9257 +52281TIP3 H266907 2.742 4.347 8.718 -1.0972 -0.8893 0.7651 +52282TIP3 OH266908 8.907 2.355 14.255 0.3032 0.3999 0.4360 +52282TIP3 H166909 8.882 2.410 14.330 -2.4191 0.4987 -0.4254 +52282TIP3 H266910 8.981 2.400 14.216 2.0116 0.1963 3.1878 +52283TIP3 OH266911 4.859 0.856 8.076 -0.4049 -0.4546 0.7772 +52283TIP3 H166912 4.832 0.888 8.162 -1.7364 0.1069 0.1846 +52283TIP3 H266913 4.796 0.786 8.056 -0.0516 -0.6413 0.2980 +52284TIP3 OH266914 0.721 3.816 13.295 -0.8212 0.3730 -0.1118 +52284TIP3 H166915 0.698 3.899 13.254 -2.4697 1.0709 2.0613 +52284TIP3 H266916 0.751 3.840 13.383 0.2824 -1.2318 -0.0037 +52285TIP3 OH266917 10.959 10.165 11.479 -0.5219 -0.0943 -0.1208 +52285TIP3 H166918 10.903 10.236 11.511 -0.7003 -0.4758 0.4333 +52285TIP3 H266919 11.044 10.207 11.462 -0.1013 -0.0388 1.8663 +52286TIP3 OH266920 8.294 11.052 8.026 0.2541 0.0091 -0.3411 +52286TIP3 H166921 8.307 10.975 8.082 1.2023 -0.1082 -0.7102 +52286TIP3 H266922 8.365 11.047 7.962 -1.5829 -0.6380 -2.4301 +52287TIP3 OH266923 0.749 10.045 12.269 -0.2049 -0.8450 0.6363 +52287TIP3 H166924 0.744 9.976 12.203 1.8491 -0.1874 -0.3150 +52287TIP3 H266925 0.833 10.029 12.312 0.3661 1.0910 0.3121 +52288TIP3 OH266926 8.765 4.526 13.559 -0.2724 0.2223 0.1073 +52288TIP3 H166927 8.716 4.445 13.549 -1.1463 0.5647 1.3368 +52288TIP3 H266928 8.810 4.537 13.476 -2.1230 -0.2183 -1.0224 +52289TIP3 OH266929 2.770 9.555 12.308 0.1429 -0.5457 1.0310 +52289TIP3 H166930 2.741 9.469 12.338 -0.8285 -1.4582 -2.0726 +52289TIP3 H266931 2.693 9.593 12.267 1.7458 -0.6917 -2.5890 +52290TIP3 OH266932 3.676 1.889 10.452 -0.0118 -0.6454 0.5135 +52290TIP3 H166933 3.591 1.892 10.408 0.3702 0.5026 -0.2051 +52290TIP3 H266934 3.737 1.922 10.386 0.8936 -0.8444 1.2396 +52291TIP3 OH266935 9.841 1.622 8.818 0.3071 -0.1973 -0.3664 +52291TIP3 H166936 9.851 1.528 8.804 -0.0393 -0.1494 -0.9731 +52291TIP3 H266937 9.877 1.662 8.739 -1.9787 0.0818 -1.3274 +52292TIP3 OH266938 10.755 2.650 13.706 -0.2462 -0.1521 1.0646 +52292TIP3 H166939 10.798 2.701 13.638 -2.2592 -0.0819 -0.2299 +52292TIP3 H266940 10.757 2.560 13.675 -4.8333 0.3015 -1.4000 +52293TIP3 OH266941 3.450 10.836 10.791 -0.2418 -0.3428 0.1676 +52293TIP3 H166942 3.490 10.867 10.873 -1.0380 0.9443 0.0805 +52293TIP3 H266943 3.431 10.915 10.741 -2.7991 -0.8840 0.1459 +52294TIP3 OH266944 6.578 7.841 9.430 0.0469 0.2013 0.0727 +52294TIP3 H166945 6.657 7.836 9.484 0.2568 -1.9595 -0.3736 +52294TIP3 H266946 6.508 7.809 9.488 -0.0595 -0.3230 -0.3481 +52295TIP3 OH266947 6.164 10.656 8.170 0.0889 -0.2685 0.2854 +52295TIP3 H166948 6.234 10.665 8.235 0.5359 1.0098 -0.3275 +52295TIP3 H266949 6.116 10.739 8.176 -1.1648 -0.9987 0.4493 +52296TIP3 OH266950 6.865 11.490 13.597 -0.7549 0.2269 0.3443 +52296TIP3 H166951 6.811 11.535 13.662 -0.3270 -0.4245 1.1857 +52296TIP3 H266952 6.846 11.534 13.515 -1.7064 0.7458 0.8198 +52297TIP3 OH266953 6.543 9.205 7.815 -0.2668 -0.3048 0.2515 +52297TIP3 H166954 6.592 9.279 7.852 0.5974 -1.6134 1.8459 +52297TIP3 H266955 6.464 9.245 7.779 -0.0303 1.3626 1.4340 +52298TIP3 OH266956 3.582 9.507 13.275 0.2754 0.1059 0.9165 +52298TIP3 H166957 3.653 9.443 13.280 -0.1082 -0.5950 -1.4318 +52298TIP3 H266958 3.582 9.536 13.184 -2.8373 -0.3970 0.6624 +52299TIP3 OH266959 5.587 11.563 10.335 0.0943 0.2640 0.2681 +52299TIP3 H166960 5.586 11.525 10.423 -0.0439 -1.7817 -0.5621 +52299TIP3 H266961 5.671 11.609 10.329 -0.4744 1.6048 1.8992 +52300TIP3 OH266962 6.370 10.948 14.906 -0.3474 -0.3613 -0.0241 +52300TIP3 H166963 6.319 10.936 14.986 -0.4516 -1.4502 -0.2374 +52300TIP3 H266964 6.457 10.974 14.936 -0.6949 0.3327 0.3907 +52301TIP3 OH266965 10.605 9.133 15.064 -0.2795 0.1596 0.1923 +52301TIP3 H166966 10.671 9.088 15.117 1.3690 -0.8503 -2.5250 +52301TIP3 H266967 10.624 9.226 15.076 -0.0961 -0.0314 1.5018 +52302TIP3 OH266968 4.369 10.285 11.383 0.4612 -0.1869 0.1254 +52302TIP3 H166969 4.278 10.295 11.410 0.3128 0.8189 -0.6500 +52302TIP3 H266970 4.365 10.237 11.300 0.6201 -0.0077 0.0125 +52303TIP3 OH266971 2.030 1.286 11.502 0.3016 0.7243 -0.4277 +52303TIP3 H166972 2.033 1.304 11.408 -0.3224 -0.5831 -0.7179 +52303TIP3 H266973 2.009 1.193 11.508 -0.0124 0.8658 1.0156 +52304TIP3 OH266974 7.158 0.415 8.752 -0.0717 -0.2990 0.5641 +52304TIP3 H166975 7.110 0.498 8.756 0.3381 0.0067 -0.4021 +52304TIP3 H266976 7.156 0.391 8.659 1.4729 -0.3598 0.5087 +52305TIP3 OH266977 7.463 0.234 8.503 0.1814 0.1227 -0.0499 +52305TIP3 H166978 7.500 0.149 8.523 -0.8477 -0.3576 -0.1003 +52305TIP3 H266979 7.477 0.245 8.409 0.6632 0.1845 0.0295 +52306TIP3 OH266980 0.951 2.854 13.155 -0.1108 -0.4186 0.4100 +52306TIP3 H166981 1.033 2.828 13.196 -0.3529 2.1811 2.8237 +52306TIP3 H266982 0.888 2.787 13.184 0.5768 -0.8835 0.8601 +52307TIP3 OH266983 2.755 10.570 13.817 -0.1764 0.2705 -0.3809 +52307TIP3 H166984 2.828 10.594 13.874 -0.3033 0.5942 -0.3531 +52307TIP3 H266985 2.753 10.639 13.751 0.2464 -0.3307 -1.0421 +52308TIP3 OH266986 8.558 11.100 15.018 -0.1276 -0.0022 -0.3421 +52308TIP3 H166987 8.465 11.075 15.025 0.2567 -1.6419 -0.6696 +52308TIP3 H266988 8.606 11.023 15.050 1.1352 0.5106 -0.9400 +52309TIP3 OH266989 8.234 7.588 13.020 -0.1735 0.0359 -0.0127 +52309TIP3 H166990 8.309 7.646 13.003 -0.2354 0.1526 0.1150 +52309TIP3 H266991 8.158 7.638 12.992 -0.4683 0.9962 2.3426 +52310TIP3 OH266992 7.872 0.794 14.979 -0.0021 -0.4016 0.3608 +52310TIP3 H166993 7.885 0.836 15.063 0.7345 -1.4461 0.7928 +52310TIP3 H266994 7.959 0.792 14.939 -0.5133 1.0866 -0.9473 +52311TIP3 OH266995 8.930 4.565 13.815 -0.0298 0.7865 0.4074 +52311TIP3 H166996 8.865 4.591 13.750 0.2369 2.3037 0.7056 +52311TIP3 H266997 8.930 4.636 13.879 -0.3904 -0.7377 2.1819 +52312TIP3 OH266998 2.020 0.884 14.106 0.1099 -0.0629 -0.1508 +52312TIP3 H166999 2.047 0.857 14.018 -0.1619 -0.7752 -0.0256 +52312TIP3 H267000 1.994 0.976 14.096 2.2885 0.6005 -0.3270 +52313TIP3 OH267001 5.686 10.389 9.310 -0.9782 0.2035 -0.3797 +52313TIP3 H167002 5.722 10.474 9.336 -3.1492 0.4293 2.4314 +52313TIP3 H267003 5.680 10.340 9.392 0.3546 -2.8296 -1.9246 +52314TIP3 OH267004 5.140 2.617 15.098 0.3205 0.0040 -0.3455 +52314TIP3 H167005 5.128 2.550 15.031 -1.6310 0.4870 -0.5433 +52314TIP3 H267006 5.234 2.619 15.114 1.0788 0.8342 -4.0400 +52315TIP3 OH267007 10.414 9.318 13.243 -0.0055 -0.3889 -0.0309 +52315TIP3 H167008 10.397 9.300 13.335 -0.7860 -1.4253 -0.3555 +52315TIP3 H267009 10.382 9.408 13.230 1.5599 0.3676 1.0377 +52316TIP3 OH267010 3.964 11.065 9.897 -0.2216 -0.0675 0.0117 +52316TIP3 H167011 4.047 11.017 9.891 -0.4024 -0.6465 1.6792 +52316TIP3 H267012 3.979 11.131 9.965 -0.7001 0.7740 -0.6752 +52317TIP3 OH267013 7.538 2.237 15.233 0.6186 -0.0579 -0.8756 +52317TIP3 H167014 7.467 2.209 15.174 0.5531 0.1004 -0.8721 +52317TIP3 H267015 7.593 2.294 15.179 -1.0074 2.4763 -0.0402 +52318TIP3 OH267016 6.650 1.147 15.223 -0.2120 -0.2605 0.2429 +52318TIP3 H167017 6.617 1.231 15.255 -0.9932 0.8138 -3.0465 +52318TIP3 H267018 6.745 1.155 15.228 -0.2372 1.3270 -1.0407 +52319TIP3 OH267019 1.130 8.781 7.783 0.0895 -0.1534 -0.0228 +52319TIP3 H167020 1.217 8.746 7.764 -0.9589 -1.9293 -1.9841 +52319TIP3 H267021 1.091 8.796 7.697 -1.0704 2.0138 0.7987 +52320TIP3 OH267022 6.540 3.599 12.076 0.2338 0.5538 -0.4030 +52320TIP3 H167023 6.600 3.630 12.144 1.2881 -0.3021 -0.9070 +52320TIP3 H267024 6.468 3.661 12.077 0.5909 0.9765 0.9897 +52321TIP3 OH267025 6.112 10.409 13.375 0.0069 -0.2296 -0.1914 +52321TIP3 H167026 6.203 10.391 13.349 0.4323 -0.7762 1.5351 +52321TIP3 H267027 6.074 10.322 13.390 -0.3076 0.0338 0.6142 +52322TIP3 OH267028 2.217 10.444 11.534 0.7448 -0.1214 -0.0484 +52322TIP3 H167029 2.198 10.470 11.624 -1.1837 0.1232 -0.4803 +52322TIP3 H267030 2.148 10.485 11.482 -0.5659 -3.4041 -1.1743 +52323TIP3 OH267031 4.116 10.354 11.488 -0.2474 0.2116 0.1984 +52323TIP3 H167032 4.051 10.373 11.421 -0.5662 0.8791 0.6813 +52323TIP3 H267033 4.115 10.431 11.544 -0.8908 -0.8383 1.6974 +52324TIP3 OH267034 6.343 10.266 13.162 0.3830 -0.3296 0.0933 +52324TIP3 H167035 6.408 10.260 13.092 1.9989 1.1845 1.3742 +52324TIP3 H267036 6.381 10.217 13.234 0.2157 0.7215 0.9213 +52325TIP3 OH267037 1.254 1.516 13.612 0.1573 0.2245 0.2003 +52325TIP3 H167038 1.321 1.471 13.663 -0.3926 1.0665 1.7196 +52325TIP3 H267039 1.295 1.597 13.584 0.3180 -0.0434 -0.3643 +52326TIP3 OH267040 2.444 11.530 12.327 -0.4025 -0.1766 -0.2415 +52326TIP3 H167041 2.499 11.594 12.372 -2.0713 0.1668 1.4452 +52326TIP3 H267042 2.493 11.507 12.248 1.3841 1.2872 0.3756 +52327TIP3 OH267043 8.514 7.943 8.095 -0.0987 0.0337 -0.2169 +52327TIP3 H167044 8.434 7.935 8.147 -2.6404 0.0564 -3.7130 +52327TIP3 H267045 8.556 8.023 8.128 -0.0665 -1.2616 3.3181 +52328TIP3 OH267046 10.573 3.787 12.487 -0.0319 -0.1350 0.1617 +52328TIP3 H167047 10.624 3.836 12.551 0.6641 -0.3009 -0.2593 +52328TIP3 H267048 10.632 3.718 12.457 -0.5628 -0.4401 -0.2048 +52329TIP3 OH267049 2.791 1.133 9.631 -0.2050 0.2808 0.3566 +52329TIP3 H167050 2.725 1.082 9.678 -2.6313 2.0815 -0.8747 +52329TIP3 H267051 2.745 1.167 9.554 2.4411 0.9153 -1.0745 +52330TIP3 OH267052 6.690 0.642 10.273 -0.4952 -0.1093 0.0149 +52330TIP3 H167053 6.743 0.571 10.239 -1.5213 -0.1086 -1.7204 +52330TIP3 H267054 6.644 0.677 10.196 -3.7942 -0.8078 1.4808 +52331TIP3 OH267055 6.497 6.356 11.206 -0.1807 0.5435 -0.6417 +52331TIP3 H167056 6.508 6.280 11.263 0.6252 1.1047 -0.0210 +52331TIP3 H267057 6.421 6.402 11.240 -0.4214 0.2417 -0.7655 +52332TIP3 OH267058 3.580 6.036 12.101 0.1116 -0.3947 0.1606 +52332TIP3 H167059 3.549 5.973 12.167 0.1968 -0.7018 -0.0877 +52332TIP3 H267060 3.621 5.981 12.034 -1.6541 -0.2621 -1.0873 +52333TIP3 OH267061 3.774 7.534 12.101 -0.3060 -0.1625 0.3235 +52333TIP3 H167062 3.837 7.547 12.172 0.0444 -1.0715 0.1920 +52333TIP3 H267063 3.776 7.440 12.085 -1.7952 -0.2324 0.4051 +52334TIP3 OH267064 9.361 1.797 14.161 -0.1163 -0.5193 0.5915 +52334TIP3 H167065 9.324 1.796 14.249 1.8716 -1.9057 1.4849 +52334TIP3 H267066 9.339 1.712 14.124 0.0538 -0.4004 0.2121 +52335TIP3 OH267067 7.865 0.491 9.850 -0.2146 0.3646 -0.4009 +52335TIP3 H167068 7.953 0.464 9.876 0.0952 2.1764 0.6127 +52335TIP3 H267069 7.807 0.442 9.909 0.0022 -1.4687 -1.6193 +52336TIP3 OH267070 4.019 7.262 13.363 0.3173 0.2501 0.3439 +52336TIP3 H167071 4.007 7.170 13.387 -0.4632 0.4677 0.8430 +52336TIP3 H267072 3.938 7.304 13.391 1.1423 1.3117 1.2304 +52337TIP3 OH267073 6.239 11.347 14.176 -1.1730 -1.1029 0.5596 +52337TIP3 H167074 6.285 11.430 14.170 -0.3438 -1.6419 -2.1985 +52337TIP3 H267075 6.271 11.307 14.257 0.6176 0.0537 0.4827 +52338TIP3 OH267076 6.669 2.329 12.471 -0.0116 0.3457 -0.0837 +52338TIP3 H167077 6.725 2.382 12.528 0.9012 -0.1263 -0.5210 +52338TIP3 H267078 6.696 2.239 12.487 0.1802 0.1962 -1.1615 +52339TIP3 OH267079 3.173 0.612 11.173 -0.0902 0.2356 -0.1703 +52339TIP3 H167080 3.129 0.541 11.127 0.6540 -0.7141 0.5405 +52339TIP3 H267081 3.103 0.659 11.218 -0.7381 0.7442 -1.6636 +52340TIP3 OH267082 0.161 8.293 11.750 -0.5735 0.2249 -0.5034 +52340TIP3 H167083 0.246 8.254 11.770 -0.1332 0.1945 -2.2303 +52340TIP3 H267084 0.179 8.354 11.678 -2.1202 -0.3531 -1.4312 +52341TIP3 OH267085 7.828 7.803 7.640 -0.0876 0.2024 -0.5916 +52341TIP3 H167086 7.807 7.756 7.559 -0.5835 2.2351 -1.6982 +52341TIP3 H267087 7.760 7.775 7.702 0.6288 -1.8169 -0.6290 +52342TIP3 OH267088 4.872 1.497 14.701 0.0638 -0.3504 0.1383 +52342TIP3 H167089 4.870 1.490 14.797 -1.5209 0.1744 0.1727 +52342TIP3 H267090 4.843 1.411 14.670 -1.9722 0.2735 0.2077 +52343TIP3 OH267091 6.519 5.635 14.866 -0.0258 0.0333 0.4555 +52343TIP3 H167092 6.464 5.698 14.820 -1.9551 0.2197 2.8316 +52343TIP3 H267093 6.609 5.666 14.853 -0.9204 4.0365 2.4377 +52344TIP3 OH267094 1.371 9.313 12.674 0.5164 -0.2376 -0.4589 +52344TIP3 H167095 1.319 9.378 12.720 -0.0682 -0.9080 -0.1515 +52344TIP3 H267096 1.421 9.363 12.609 -0.7518 0.3857 -0.9879 +52345TIP3 OH267097 9.805 5.736 9.563 0.1970 -0.4468 0.2999 +52345TIP3 H167098 9.755 5.731 9.482 -1.7494 -0.1151 1.4108 +52345TIP3 H267099 9.836 5.647 9.578 -1.3521 -1.0103 0.3187 +52346TIP3 OH267100 4.237 3.045 12.570 -0.6883 0.0249 0.1807 +52346TIP3 H167101 4.320 3.080 12.602 -0.5751 -0.3121 0.2664 +52346TIP3 H267102 4.210 2.982 12.638 -0.7811 -0.2028 -0.0674 +52347TIP3 OH267103 8.821 10.259 7.295 -0.0367 0.6753 -0.3427 +52347TIP3 H167104 8.790 10.237 7.207 -0.0275 1.7283 -0.6209 +52347TIP3 H267105 8.742 10.259 7.349 0.0074 -0.3604 -0.2444 +52348TIP3 OH267106 10.078 5.154 14.382 -0.4088 -0.3447 0.2694 +52348TIP3 H167107 10.043 5.066 14.366 0.0057 0.0915 -5.0153 +52348TIP3 H267108 10.173 5.141 14.387 -0.3987 -0.2651 0.2853 +52349TIP3 OH267109 1.143 4.589 8.501 -0.1113 0.3839 0.7034 +52349TIP3 H167110 1.095 4.521 8.453 2.4345 -1.0723 0.0229 +52349TIP3 H267111 1.099 4.594 8.586 -0.9146 -1.5137 0.4528 +52350TIP3 OH267112 2.868 9.454 8.850 -0.2857 0.2300 -0.0537 +52350TIP3 H167113 2.960 9.458 8.877 -0.6443 1.7610 1.0400 +52350TIP3 H267114 2.828 9.531 8.889 -1.4842 1.0707 -2.7233 +52351TIP3 OH267115 0.278 10.838 12.495 0.1736 -0.1067 0.6769 +52351TIP3 H167116 0.230 10.799 12.422 -1.2045 0.6193 1.1659 +52351TIP3 H267117 0.350 10.776 12.511 -0.9922 -1.6123 0.3807 +52352TIP3 OH267118 4.142 7.435 9.246 0.1867 -0.3260 -0.0023 +52352TIP3 H167119 4.068 7.388 9.207 0.0153 0.3150 -0.4564 +52352TIP3 H267120 4.199 7.455 9.172 0.1262 0.4205 0.1473 +52353TIP3 OH267121 7.663 6.045 11.863 -0.3610 -0.3604 0.0434 +52353TIP3 H167122 7.575 6.015 11.886 0.8074 -2.6338 2.0452 +52353TIP3 H267123 7.714 6.030 11.943 1.8142 1.1000 -0.9973 +52354TIP3 OH267124 9.352 5.616 11.838 -0.0420 -0.5415 -0.0822 +52354TIP3 H167125 9.387 5.702 11.862 -1.6224 0.3358 -0.7402 +52354TIP3 H267126 9.420 5.577 11.784 1.1226 -0.1361 1.0458 +52355TIP3 OH267127 0.160 10.884 8.528 0.1342 -0.1236 0.7229 +52355TIP3 H167128 0.194 10.955 8.582 -0.1204 0.3130 0.3201 +52355TIP3 H267129 0.229 10.817 8.529 -0.1201 -0.3875 2.0744 +52356TIP3 OH267130 7.894 9.677 7.703 -0.4610 0.6899 0.8228 +52356TIP3 H167131 7.919 9.615 7.772 0.0428 2.3941 2.2409 +52356TIP3 H267132 7.962 9.668 7.637 -1.0848 -1.1567 0.3705 +52357TIP3 OH267133 10.211 10.397 10.767 0.4428 0.2627 -0.3737 +52357TIP3 H167134 10.140 10.416 10.828 0.1779 -1.8599 0.0590 +52357TIP3 H267135 10.290 10.396 10.821 0.3721 -0.3731 -0.2681 +52358TIP3 OH267136 9.082 10.949 13.893 -0.1818 -0.0117 0.2942 +52358TIP3 H167137 9.095 10.991 13.808 0.7329 0.8020 0.8170 +52358TIP3 H267138 8.997 10.906 13.886 0.0837 -0.3197 -1.1744 +52359TIP3 OH267139 10.849 10.087 7.328 0.3151 0.0817 -0.3693 +52359TIP3 H167140 10.878 9.996 7.332 -0.2023 -0.0612 2.1279 +52359TIP3 H267141 10.763 10.083 7.286 0.6772 -0.4397 -1.0891 +52360TIP3 OH267142 6.362 1.504 13.086 0.6747 -0.2806 -0.2585 +52360TIP3 H167143 6.346 1.419 13.046 2.2982 -1.0084 0.5793 +52360TIP3 H267144 6.447 1.531 13.053 0.7788 0.3896 0.5332 +52361TIP3 OH267145 0.899 6.307 14.198 -0.8931 0.0631 -0.0786 +52361TIP3 H167146 0.823 6.311 14.256 -0.7097 -0.9445 0.2375 +52361TIP3 H267147 0.944 6.391 14.212 -0.6299 -0.3118 1.5498 +52362TIP3 OH267148 5.227 8.637 14.105 -0.2412 -0.2317 0.0893 +52362TIP3 H167149 5.310 8.608 14.143 -0.3193 -0.4833 0.0726 +52362TIP3 H267150 5.248 8.657 14.013 -0.3362 -0.9279 -0.0864 +52363TIP3 OH267151 1.719 4.392 12.090 -0.1399 -0.0773 -0.3233 +52363TIP3 H167152 1.778 4.347 12.150 -0.1644 -1.1095 -1.0501 +52363TIP3 H267153 1.746 4.363 12.003 -1.6483 -0.5182 -0.6747 +52364TIP3 OH267154 8.091 4.633 11.844 0.0731 -0.0229 -0.1151 +52364TIP3 H167155 8.063 4.605 11.758 -0.3476 0.0686 -0.0090 +52364TIP3 H267156 8.060 4.724 11.852 0.9964 0.3210 -0.2673 +52365TIP3 OH267157 4.185 6.064 13.957 -0.8900 -0.0742 -0.3308 +52365TIP3 H167158 4.215 6.144 13.999 -2.6860 0.7798 -0.5989 +52365TIP3 H267159 4.262 6.031 13.911 0.7060 -0.1803 2.2412 +52366TIP3 OH267160 1.237 3.468 14.918 -0.6628 -0.3584 0.3610 +52366TIP3 H167161 1.236 3.373 14.927 -1.4809 -0.2214 2.0208 +52366TIP3 H267162 1.227 3.501 15.007 -2.8848 1.2584 -0.3865 +52367TIP3 OH267163 7.097 10.699 14.230 -0.2943 -0.1336 0.3334 +52367TIP3 H167164 7.023 10.739 14.275 0.5992 1.0702 0.7810 +52367TIP3 H267165 7.158 10.674 14.300 0.1139 -0.3076 -0.0749 +52368TIP3 OH267166 2.176 3.074 11.974 0.0132 -0.1456 0.6209 +52368TIP3 H167167 2.203 3.164 11.993 -0.5788 0.2618 -0.3722 +52368TIP3 H267168 2.127 3.081 11.893 2.0032 -1.7113 -0.8179 +52369TIP3 OH267169 2.467 2.050 8.732 0.0162 -0.3007 0.2606 +52369TIP3 H167170 2.531 2.084 8.795 1.1520 -0.0144 -1.0077 +52369TIP3 H267171 2.454 1.959 8.759 0.5307 -0.2054 0.8690 +52370TIP3 OH267172 2.277 6.942 10.411 0.2836 1.0089 0.3761 +52370TIP3 H167173 2.318 6.856 10.406 0.4252 0.9417 2.2177 +52370TIP3 H267174 2.193 6.932 10.366 0.5895 0.1064 -0.0076 +52371TIP3 OH267175 0.882 11.104 9.392 -0.1678 -0.2274 -0.7919 +52371TIP3 H167176 0.808 11.114 9.333 0.9528 0.7508 -2.1010 +52371TIP3 H267177 0.845 11.115 9.480 -1.4039 1.1802 -1.4579 +52372TIP3 OH267178 4.373 10.074 14.981 0.1315 0.5128 0.2735 +52372TIP3 H167179 4.425 10.001 15.013 -0.0573 0.3457 0.2034 +52372TIP3 H267180 4.437 10.144 14.965 0.3991 0.1577 -0.2594 +52373TIP3 OH267181 0.436 1.104 15.146 0.1449 0.5408 -0.5860 +52373TIP3 H167182 0.436 1.047 15.223 0.8889 2.0936 0.6062 +52373TIP3 H267183 0.407 1.047 15.075 0.0547 -1.1066 0.7041 +52374TIP3 OH267184 6.227 0.005 11.279 -0.2971 0.1682 -0.3777 +52374TIP3 H167185 6.308 -0.006 11.330 -0.3270 0.1881 -0.3263 +52374TIP3 H267186 6.254 0.057 11.203 -0.3406 0.4943 -0.1692 +52375TIP3 OH267187 10.680 5.520 12.057 -0.2027 -0.1814 0.0986 +52375TIP3 H167188 10.727 5.447 12.016 -0.2310 -0.2001 0.0985 +52375TIP3 H267189 10.694 5.507 12.151 1.1951 0.7572 0.0364 +52376TIP3 OH267190 8.558 2.157 11.334 -0.7906 0.1096 -0.4142 +52376TIP3 H167191 8.521 2.183 11.250 -0.3487 1.3337 -0.2567 +52376TIP3 H267192 8.536 2.064 11.343 -2.2892 0.3718 -1.1082 +52377TIP3 OH267193 9.067 4.123 11.555 0.3399 0.0187 -0.1646 +52377TIP3 H167194 9.044 4.051 11.497 -0.4018 1.5582 -1.8829 +52377TIP3 H267195 9.101 4.081 11.634 -0.3215 -2.1871 -0.9925 +52378TIP3 OH267196 11.402 9.144 11.872 -0.0584 0.2259 0.1904 +52378TIP3 H167197 11.382 9.068 11.817 -0.8430 -0.3088 1.1998 +52378TIP3 H267198 11.317 9.187 11.885 0.1975 0.6024 0.6242 +52379TIP3 OH267199 4.321 3.922 14.278 0.3365 -0.4059 -0.4606 +52379TIP3 H167200 4.305 3.944 14.186 0.7522 1.6116 -0.0854 +52379TIP3 H267201 4.412 3.946 14.293 -0.1718 0.7805 0.8766 +52380TIP3 OH267202 11.056 4.219 8.437 0.3177 -0.4562 -0.3574 +52380TIP3 H167203 11.133 4.255 8.393 -0.8241 0.3074 -1.8162 +52380TIP3 H267204 11.082 4.130 8.462 1.4801 -0.4227 -1.3460 +52381TIP3 OH267205 2.075 4.277 13.174 0.0045 -0.3436 0.0639 +52381TIP3 H167206 2.073 4.304 13.082 2.8865 -0.2609 -0.0825 +52381TIP3 H267207 2.081 4.359 13.223 1.1251 -0.4443 0.1200 +52382TIP3 OH267208 6.691 1.472 10.928 -0.3677 -0.2351 -0.4958 +52382TIP3 H167209 6.719 1.523 11.004 1.5365 -0.3226 -1.0937 +52382TIP3 H267210 6.710 1.529 10.853 1.0538 -1.4756 -1.1159 +52383TIP3 OH267211 4.164 11.519 14.600 -0.0834 0.1796 -0.0783 +52383TIP3 H167212 4.151 11.583 14.670 0.0974 1.5316 -1.2197 +52383TIP3 H267213 4.221 11.453 14.638 -1.2266 0.0396 1.5167 +52384TIP3 OH267214 4.853 10.350 10.188 -0.0977 -0.3096 -0.0919 +52384TIP3 H167215 4.899 10.273 10.222 0.4625 0.8619 1.9719 +52384TIP3 H267216 4.766 10.318 10.165 0.4743 -1.7745 -0.3004 +52385TIP3 OH267217 10.706 10.347 11.141 0.0464 -0.6059 -0.6178 +52385TIP3 H167218 10.766 10.408 11.184 -2.0164 0.7924 0.4338 +52385TIP3 H267219 10.671 10.293 11.213 -1.2283 -0.2309 -0.9212 +52386TIP3 OH267220 2.798 3.989 13.772 -0.7094 -0.1816 -0.3349 +52386TIP3 H167221 2.710 4.006 13.740 -0.4152 -0.7338 -1.5092 +52386TIP3 H267222 2.824 4.070 13.816 -0.3260 1.5506 -3.4417 +52387TIP3 OH267223 1.301 10.886 8.321 -0.6511 0.0946 -0.2454 +52387TIP3 H167224 1.371 10.915 8.380 2.7073 -1.5585 -2.9867 +52387TIP3 H267225 1.243 10.961 8.312 -1.3025 0.5105 4.7570 +52388TIP3 OH267226 0.927 0.076 10.085 -0.0413 -0.5713 0.3660 +52388TIP3 H167227 0.988 0.055 10.156 -0.7643 -1.6776 0.6986 +52388TIP3 H267228 0.978 0.129 10.024 0.4144 0.9930 2.0110 +52389TIP3 OH267229 7.779 7.711 10.406 0.0815 0.0777 0.0927 +52389TIP3 H167230 7.744 7.776 10.467 0.2989 1.4063 -1.1636 +52389TIP3 H267231 7.715 7.639 10.408 -0.4973 0.6044 1.0010 +52390TIP3 OH267232 7.062 8.227 13.192 0.1158 -0.5638 0.1853 +52390TIP3 H167233 7.000 8.223 13.119 -0.8260 -1.0828 0.9782 +52390TIP3 H267234 7.007 8.245 13.269 1.0441 -0.3251 0.8125 +52391TIP3 OH267235 11.323 1.939 7.695 -0.7958 -0.0101 0.3488 +52391TIP3 H167236 11.257 1.914 7.631 -0.7892 -0.9530 0.7005 +52391TIP3 H267237 11.282 1.923 7.780 0.6858 -3.0357 0.6158 +52392TIP3 OH267238 6.789 8.106 15.145 0.4201 -0.8912 -0.6591 +52392TIP3 H167239 6.763 8.050 15.072 2.1706 0.1202 -2.1481 +52392TIP3 H267240 6.882 8.086 15.159 0.7382 0.6486 -0.3445 +52393TIP3 OH267241 0.330 7.155 8.367 -0.4744 -0.1356 0.1987 +52393TIP3 H167242 0.243 7.184 8.392 -0.7142 0.5809 -1.3205 +52393TIP3 H267243 0.324 7.059 8.363 -1.1603 -0.0943 0.2301 +52394TIP3 OH267244 1.008 2.294 14.578 -0.2636 0.2286 0.3782 +52394TIP3 H167245 1.001 2.261 14.667 0.6317 0.9960 0.7592 +52394TIP3 H267246 0.976 2.384 14.583 2.0753 1.1336 0.5107 +52395TIP3 OH267247 1.687 11.219 7.315 -0.2487 -0.3698 0.7570 +52395TIP3 H167248 1.680 11.154 7.245 0.1230 -1.2727 1.5417 +52395TIP3 H267249 1.626 11.189 7.382 -0.9031 0.7120 0.6730 +52396TIP3 OH267250 1.844 9.016 14.304 0.1709 -0.5144 -0.1816 +52396TIP3 H167251 1.924 8.975 14.272 1.9049 1.6015 1.1224 +52396TIP3 H267252 1.840 9.100 14.257 -0.0723 0.3508 1.3289 +52397TIP3 OH267253 8.365 4.696 11.858 0.0805 0.0652 -0.5552 +52397TIP3 H167254 8.275 4.666 11.847 0.1721 -1.0103 1.2398 +52397TIP3 H267255 8.413 4.656 11.785 -0.5942 -0.6629 -0.6095 +52398TIP3 OH267256 3.747 3.860 14.247 -0.8352 -0.1009 -0.4369 +52398TIP3 H167257 3.654 3.861 14.227 -0.7303 -3.6506 -1.8564 +52398TIP3 H267258 3.753 3.818 14.333 -0.5073 0.6181 -0.0921 +52399TIP3 OH267259 7.381 0.295 15.191 0.2334 0.6690 0.3265 +52399TIP3 H167260 7.303 0.340 15.222 0.0733 0.4045 0.3051 +52399TIP3 H267261 7.412 0.246 15.266 0.0775 0.3511 0.1816 +52400TIP3 OH267262 2.492 5.803 11.696 0.1765 0.5336 0.1014 +52400TIP3 H167263 2.497 5.795 11.792 0.0018 0.9303 0.1475 +52400TIP3 H267264 2.403 5.834 11.680 -0.6351 -1.7831 -0.3475 +52401TIP3 OH267265 5.618 11.423 8.472 -0.3938 0.2069 0.0125 +52401TIP3 H167266 5.621 11.397 8.380 -0.6506 -0.0265 0.0655 +52401TIP3 H267267 5.656 11.510 8.474 -0.0183 0.0514 -0.2566 +52402TIP3 OH267268 9.319 7.508 13.715 -0.6157 -0.6120 -0.4282 +52402TIP3 H167269 9.293 7.576 13.654 -1.6022 -1.4651 -0.9918 +52402TIP3 H267270 9.370 7.446 13.663 1.4205 0.3075 0.3565 +52403TIP3 OH267271 6.763 3.533 8.817 -0.6325 0.3966 0.0921 +52403TIP3 H167272 6.706 3.463 8.850 2.0885 -1.0631 2.0598 +52403TIP3 H267273 6.852 3.505 8.840 0.6448 4.4656 0.9728 +52404TIP3 OH267274 2.792 8.577 10.772 0.6095 -0.1838 0.2137 +52404TIP3 H167275 2.883 8.604 10.772 0.9772 -1.2760 -1.1578 +52404TIP3 H267276 2.743 8.655 10.797 1.7627 1.1518 -1.4974 +52405TIP3 OH267277 1.063 5.468 14.567 -0.1180 -0.4904 -0.0034 +52405TIP3 H167278 1.155 5.478 14.542 -0.4660 0.0798 -1.1656 +52405TIP3 H267279 1.048 5.537 14.631 -0.1825 0.7000 -1.2366 +52406TIP3 OH267280 3.590 0.180 14.427 -0.1109 0.6626 -0.4886 +52406TIP3 H167281 3.578 0.118 14.499 -1.0886 2.2019 0.7462 +52406TIP3 H267282 3.680 0.211 14.437 -0.1742 0.7153 -0.0266 +52407TIP3 OH267283 8.915 4.474 11.080 -0.0401 -0.2996 0.5612 +52407TIP3 H167284 9.005 4.507 11.089 0.2938 -1.0662 0.1397 +52407TIP3 H267285 8.865 4.524 11.144 0.4524 0.9616 -0.0043 +52408TIP3 OH267286 10.201 6.072 12.537 -0.3462 -0.2881 0.2104 +52408TIP3 H167287 10.218 6.001 12.475 -0.7055 0.9834 -1.4239 +52408TIP3 H267288 10.125 6.043 12.587 0.6419 -1.8344 0.8864 +52409TIP3 OH267289 9.471 0.155 11.861 0.1592 0.6339 0.4676 +52409TIP3 H167290 9.383 0.126 11.885 -0.3416 0.8957 -0.9907 +52409TIP3 H267291 9.464 0.250 11.854 0.1583 0.5267 -1.1784 +52410TIP3 OH267292 2.715 4.206 9.665 0.1499 0.0969 -0.6441 +52410TIP3 H167293 2.678 4.234 9.581 0.1769 -0.4149 -0.8275 +52410TIP3 H267294 2.709 4.110 9.663 1.6855 -0.0194 -0.7763 +52411TIP3 OH267295 5.459 2.129 9.988 0.1798 -0.4645 -0.6070 +52411TIP3 H167296 5.445 2.057 9.927 2.4319 -1.6711 0.2149 +52411TIP3 H267297 5.530 2.180 9.950 -0.6788 0.7793 -0.6428 +52412TIP3 OH267298 3.926 8.207 12.343 -0.6258 -0.0998 0.4549 +52412TIP3 H167299 3.881 8.222 12.259 -0.2405 -0.8772 0.1059 +52412TIP3 H267300 3.956 8.117 12.339 0.6598 0.2936 0.8408 +52413TIP3 OH267301 2.135 4.340 13.972 -0.6497 0.7749 0.0364 +52413TIP3 H167302 2.223 4.309 13.990 0.2056 3.2650 0.6114 +52413TIP3 H267303 2.085 4.261 13.952 1.1183 -0.9758 1.9947 +52414TIP3 OH267304 8.110 8.075 9.189 0.6740 0.4969 0.6185 +52414TIP3 H167305 8.020 8.068 9.221 0.1881 1.1883 -0.5512 +52414TIP3 H267306 8.102 8.078 9.094 2.0459 -0.9306 0.4228 +52415TIP3 OH267307 5.775 0.887 9.791 -0.0412 0.4366 -0.0283 +52415TIP3 H167308 5.703 0.824 9.782 -0.8966 1.2630 0.7756 +52415TIP3 H267309 5.745 0.948 9.858 0.4831 2.0789 -1.2040 +52416TIP3 OH267310 9.961 7.991 10.450 0.1968 0.2952 0.0907 +52416TIP3 H167311 9.901 8.014 10.521 -0.4941 -3.2921 0.8974 +52416TIP3 H267312 10.025 7.933 10.491 1.1446 -0.0560 -1.7743 +52417TIP3 OH267313 7.329 0.755 13.616 -0.6776 0.7308 0.4862 +52417TIP3 H167314 7.399 0.715 13.667 -0.9574 -0.1323 0.2118 +52417TIP3 H267315 7.372 0.789 13.538 -0.6312 -0.3141 0.0354 +52418TIP3 OH267316 9.183 1.471 14.767 -0.1817 0.3383 -0.1070 +52418TIP3 H167317 9.149 1.465 14.857 0.9178 1.2331 0.3975 +52418TIP3 H267318 9.168 1.562 14.743 0.9124 0.4846 -0.2538 +52419TIP3 OH267319 3.436 4.277 11.826 0.2030 -0.2848 -0.7749 +52419TIP3 H167320 3.440 4.255 11.733 -0.0036 0.1360 -0.8881 +52419TIP3 H267321 3.521 4.318 11.844 0.0201 0.1590 -0.9184 +52420TIP3 OH267322 4.612 0.526 12.381 -0.1558 -0.1620 0.1232 +52420TIP3 H167323 4.641 0.532 12.290 0.1089 -2.5719 -0.0203 +52420TIP3 H267324 4.588 0.615 12.405 -0.0337 0.5633 -2.2351 +52421TIP3 OH267325 5.959 2.551 11.885 0.0465 0.1921 -0.2635 +52421TIP3 H167326 6.055 2.553 11.886 0.0560 0.7600 -1.1550 +52421TIP3 H267327 5.938 2.467 11.844 0.2083 1.0878 -2.2606 +52422TIP3 OH267328 6.653 4.409 9.463 -0.0394 0.1786 0.2280 +52422TIP3 H167329 6.703 4.485 9.434 -2.1734 1.2133 -1.0475 +52422TIP3 H267330 6.597 4.387 9.388 -1.1033 -1.2034 1.3643 +52423TIP3 OH267331 1.148 10.416 8.529 -0.2742 0.5040 -0.2881 +52423TIP3 H167332 1.135 10.352 8.599 0.6750 -0.4097 -0.9208 +52423TIP3 H267333 1.086 10.486 8.549 -1.2380 -0.5400 0.5065 +52424TIP3 OH267334 8.222 10.124 11.048 -0.4277 0.2351 -0.7550 +52424TIP3 H167335 8.283 10.198 11.040 2.0126 -1.6848 -0.8983 +52424TIP3 H267336 8.208 10.095 10.959 -0.7146 0.0073 -0.6363 +52425TIP3 OH267337 8.090 4.519 12.684 -0.0183 0.6971 -0.0650 +52425TIP3 H167338 8.173 4.567 12.684 0.5070 -0.1939 -0.3546 +52425TIP3 H267339 8.113 4.431 12.656 -1.2168 0.6977 -1.1557 +52426TIP3 OH267340 9.805 10.595 11.752 0.6245 -0.5385 -0.6520 +52426TIP3 H167341 9.893 10.600 11.789 0.8744 -0.0422 -1.2747 +52426TIP3 H267342 9.790 10.502 11.737 0.2198 -0.8178 1.3351 +52427TIP3 OH267343 7.729 0.300 9.508 -0.2447 0.0197 -0.2935 +52427TIP3 H167344 7.819 0.295 9.476 0.5549 -0.1696 1.7787 +52427TIP3 H267345 7.680 0.342 9.438 1.1887 -1.0190 -1.9820 +52428TIP3 OH267346 5.821 2.708 8.195 0.1327 0.1717 0.4047 +52428TIP3 H167347 5.860 2.733 8.279 0.4752 0.0865 0.2728 +52428TIP3 H267348 5.891 2.722 8.131 -0.0991 0.1533 0.1455 +52429TIP3 OH267349 3.826 9.757 14.188 -0.1178 -0.5316 -0.4033 +52429TIP3 H167350 3.835 9.852 14.183 -2.4035 -0.1731 1.0135 +52429TIP3 H267351 3.766 9.735 14.117 -0.8907 -0.6776 0.2840 +52430TIP3 OH267352 11.255 7.495 13.704 -0.5660 0.0048 0.4252 +52430TIP3 H167353 11.190 7.534 13.645 0.9185 -0.8374 -1.9462 +52430TIP3 H267354 11.244 7.401 13.690 -0.2923 -0.2194 1.6908 +52431TIP3 OH267355 3.705 2.456 9.367 -0.2046 0.4613 -0.3437 +52431TIP3 H167356 3.665 2.480 9.283 -0.6344 2.1081 0.2981 +52431TIP3 H267357 3.799 2.464 9.352 -0.1353 -1.3186 -1.2352 +52432TIP3 OH267358 9.764 7.587 10.096 0.0970 -0.4493 0.0392 +52432TIP3 H167359 9.681 7.624 10.064 -0.1161 -0.0623 1.0088 +52432TIP3 H267360 9.827 7.659 10.086 -0.1178 -0.1036 1.0874 +52433TIP3 OH267361 5.638 0.244 7.090 0.5071 -0.1266 -0.3166 +52433TIP3 H167362 5.683 0.305 7.150 1.4339 -0.5701 -0.5473 +52433TIP3 H267363 5.703 0.176 7.072 -0.4286 -1.0577 -0.2724 +52434TIP3 OH267364 10.863 3.653 9.331 -0.3261 -0.3345 0.2284 +52434TIP3 H167365 10.869 3.561 9.307 -0.8229 -0.7611 1.6224 +52434TIP3 H267366 10.831 3.652 9.421 2.2785 1.0893 1.2989 +52435TIP3 OH267367 10.349 0.965 9.507 0.0317 -0.4979 -0.2815 +52435TIP3 H167368 10.358 1.060 9.507 1.4259 -0.6086 -0.2565 +52435TIP3 H267369 10.354 0.940 9.599 0.1204 -0.6243 -0.3195 +52436TIP3 OH267370 10.881 5.570 13.664 0.4098 0.3739 -0.2230 +52436TIP3 H167371 10.969 5.605 13.657 0.2439 0.9310 0.3806 +52436TIP3 H267372 10.826 5.646 13.681 0.0726 -0.1903 1.4230 +52437TIP3 OH267373 8.178 1.740 14.524 -0.0686 -1.0414 -0.0029 +52437TIP3 H167374 8.199 1.770 14.613 -0.9778 -0.6821 0.1034 +52437TIP3 H267375 8.084 1.722 14.527 -0.6981 1.4572 -1.5640 +52438TIP3 OH267376 5.618 7.776 14.575 0.6878 0.4660 -0.7416 +52438TIP3 H167377 5.543 7.835 14.574 0.0819 -0.2608 0.0072 +52438TIP3 H267378 5.680 7.814 14.512 -0.2838 1.0941 -1.3381 +52439TIP3 OH267379 8.553 5.385 11.863 -0.1601 -0.2121 -0.5284 +52439TIP3 H167380 8.524 5.372 11.772 -0.7008 0.6259 -0.4928 +52439TIP3 H267381 8.472 5.402 11.911 0.2954 1.4499 -0.2852 +52440TIP3 OH267382 7.550 8.943 11.480 0.2931 0.0434 0.2480 +52440TIP3 H167383 7.556 9.030 11.518 -2.1531 0.1425 0.5284 +52440TIP3 H267384 7.641 8.913 11.474 1.1462 2.3915 0.5913 +52441TIP3 OH267385 9.296 0.196 9.158 -0.1145 -0.5490 -0.4566 +52441TIP3 H167386 9.361 0.221 9.092 -0.6691 -1.2103 -1.2864 +52441TIP3 H267387 9.243 0.275 9.170 2.4824 0.9714 2.3732 +52442TIP3 OH267388 0.870 11.335 11.995 0.0052 -0.0595 -0.0924 +52442TIP3 H167389 0.815 11.334 12.073 1.7959 2.2828 1.3023 +52442TIP3 H267390 0.816 11.377 11.928 -0.1769 1.6013 1.0584 +52443TIP3 OH267391 8.431 6.862 12.790 -0.1321 0.0476 0.5362 +52443TIP3 H167392 8.509 6.813 12.816 0.1150 0.2965 0.2722 +52443TIP3 H267393 8.409 6.914 12.867 0.0494 0.0897 0.5598 +52444TIP3 OH267394 2.537 2.868 13.671 -0.0977 -0.2353 0.0887 +52444TIP3 H167395 2.443 2.867 13.689 -0.0210 -0.8670 0.5015 +52444TIP3 H267396 2.545 2.893 13.579 -0.5027 4.0314 1.0024 +52445TIP3 OH267397 5.135 10.940 11.406 0.0769 -0.3398 0.1701 +52445TIP3 H167398 5.069 10.986 11.354 -2.7947 -1.4928 2.4583 +52445TIP3 H267399 5.213 10.939 11.351 -1.5243 1.8639 -2.4167 +52446TIP3 OH267400 4.925 8.072 14.361 0.6927 -0.2613 0.5663 +52446TIP3 H167401 4.831 8.056 14.370 0.5636 0.5346 0.6503 +52446TIP3 H267402 4.937 8.098 14.270 0.9990 -1.4295 0.2547 +52447TIP3 OH267403 7.376 7.748 10.736 -0.1412 0.1965 0.0849 +52447TIP3 H167404 7.438 7.689 10.694 -0.7851 0.2542 -0.9828 +52447TIP3 H267405 7.383 7.728 10.829 2.0470 0.7706 0.0865 +52448TIP3 OH267406 6.299 9.557 10.877 -0.5238 -0.6392 0.3209 +52448TIP3 H167407 6.324 9.612 10.803 1.2557 -0.3147 1.1061 +52448TIP3 H267408 6.285 9.619 10.949 -1.4249 -1.0141 0.4871 +52449TIP3 OH267409 9.057 8.511 13.648 0.1811 0.6856 0.0354 +52449TIP3 H167410 9.012 8.446 13.595 1.1743 0.6150 -0.7429 +52449TIP3 H267411 9.092 8.462 13.722 2.0604 0.0363 -1.2179 +52450TIP3 OH267412 5.332 9.773 12.849 -0.5177 -0.6914 0.5945 +52450TIP3 H167413 5.257 9.795 12.795 -0.0421 -1.5721 -0.4504 +52450TIP3 H267414 5.387 9.718 12.794 0.7475 -0.3332 1.4462 +52451TIP3 OH267415 6.692 10.362 8.733 0.0664 -0.0251 -0.1962 +52451TIP3 H167416 6.598 10.370 8.751 0.1314 -1.4013 0.8291 +52451TIP3 H267417 6.734 10.421 8.795 -0.0664 -0.0494 -0.0836 +52452TIP3 OH267418 7.757 1.661 13.764 0.2372 -0.3368 -0.6122 +52452TIP3 H167419 7.798 1.620 13.688 -1.0147 0.0347 -1.5323 +52452TIP3 H267420 7.734 1.588 13.821 1.2267 -0.6163 -0.5514 +52453TIP3 OH267421 5.765 10.629 13.725 -0.8352 -0.0531 0.6682 +52453TIP3 H167422 5.677 10.638 13.689 -0.6241 -3.3539 -1.1426 +52453TIP3 H267423 5.813 10.706 13.693 -2.2648 0.1729 -1.0911 +52454TIP3 OH267424 1.687 5.303 8.720 -0.0608 -0.5071 -0.2525 +52454TIP3 H167425 1.683 5.316 8.815 -0.2111 0.3274 -0.3646 +52454TIP3 H267426 1.779 5.288 8.702 0.2952 1.3540 -0.1984 +52455TIP3 OH267427 4.404 9.047 10.784 0.1589 0.0799 -0.3916 +52455TIP3 H167428 4.462 8.971 10.791 1.7225 1.0972 -1.7351 +52455TIP3 H267429 4.416 9.079 10.695 -1.6193 1.0350 -0.3359 +52456TIP3 OH267430 2.765 6.640 12.993 -0.5177 -0.0351 -0.1749 +52456TIP3 H167431 2.860 6.650 12.987 -0.4083 -0.7376 0.2604 +52456TIP3 H267432 2.731 6.689 12.919 0.1388 0.8886 0.1105 +52457TIP3 OH267433 3.613 0.598 12.831 0.0776 0.4247 0.4059 +52457TIP3 H167434 3.616 0.548 12.750 -0.0834 0.6600 0.2548 +52457TIP3 H267435 3.522 0.593 12.859 -0.2623 1.8616 -0.3808 +52458TIP3 OH267436 6.519 5.045 11.356 0.5201 -0.2247 -0.3497 +52458TIP3 H167437 6.467 5.009 11.284 -1.0215 0.5201 0.3547 +52458TIP3 H267438 6.547 5.131 11.324 -1.1681 0.6182 0.3492 +52459TIP3 OH267439 7.439 2.970 11.444 0.3487 -0.0321 0.2882 +52459TIP3 H167440 7.502 3.013 11.387 -0.8671 -0.7635 -1.7122 +52459TIP3 H267441 7.491 2.911 11.499 1.3849 -0.8884 -1.5451 +52460TIP3 OH267442 4.424 7.259 12.397 0.0848 0.7068 0.4358 +52460TIP3 H167443 4.486 7.287 12.331 -1.2348 1.1698 -0.6409 +52460TIP3 H267444 4.468 7.186 12.442 0.3670 -0.7683 -2.0606 +52461TIP3 OH267445 0.963 7.500 12.414 -0.1534 0.0896 -0.0176 +52461TIP3 H167446 0.978 7.500 12.320 -0.0144 0.3154 0.0036 +52461TIP3 H267447 1.034 7.446 12.450 -1.0887 -1.2965 -0.1737 +52462TIP3 OH267448 9.701 10.385 9.113 0.1954 0.6271 0.3013 +52462TIP3 H167449 9.729 10.396 9.204 3.2886 -0.2833 -0.4228 +52462TIP3 H267450 9.747 10.455 9.066 0.2384 -0.1282 -0.8146 +52463TIP3 OH267451 11.429 3.705 9.616 0.2474 -0.2988 0.1341 +52463TIP3 H167452 11.356 3.694 9.555 -0.8704 0.6402 1.2445 +52463TIP3 H267453 11.475 3.783 9.585 0.4630 -0.5759 -0.2502 +52464TIP3 OH267454 3.401 5.400 7.763 -0.1430 -0.0368 0.6066 +52464TIP3 H167455 3.336 5.361 7.822 -0.7953 0.0262 -0.0509 +52464TIP3 H267456 3.441 5.325 7.719 0.0987 -0.0672 0.8782 +52465TIP3 OH267457 8.879 7.309 9.557 -0.6096 0.0614 -0.5359 +52465TIP3 H167458 8.933 7.315 9.478 -1.4077 0.3026 -1.0763 +52465TIP3 H267459 8.855 7.399 9.577 0.2466 0.0890 0.4702 +52466TIP3 OH267460 10.724 3.902 12.698 -0.5815 -0.3051 -0.4163 +52466TIP3 H167461 10.804 3.851 12.707 -0.0995 0.4778 -0.1472 +52466TIP3 H267462 10.696 3.918 12.789 -0.4594 0.3077 -0.4808 +52467TIP3 OH267463 5.598 4.679 8.814 0.1931 0.0642 -0.3208 +52467TIP3 H167464 5.680 4.666 8.767 1.2555 -0.3953 1.5577 +52467TIP3 H267465 5.555 4.594 8.810 -0.0867 0.2280 -1.0591 +52468TIP3 OH267466 6.633 6.485 15.032 0.0585 -0.1410 0.2133 +52468TIP3 H167467 6.594 6.471 14.946 0.2684 -0.5435 0.1823 +52468TIP3 H267468 6.636 6.398 15.071 0.3875 -0.0243 0.4468 +52469TIP3 OH267469 8.780 0.039 12.207 0.0772 0.2227 0.1270 +52469TIP3 H167470 8.760 -0.050 12.234 -0.3929 0.1122 -0.5610 +52469TIP3 H267471 8.719 0.057 12.135 -1.3519 1.8731 1.6608 +52470TIP3 OH267472 9.331 4.799 8.256 0.0563 -0.0792 -0.0666 +52470TIP3 H167473 9.321 4.869 8.321 0.6654 0.9596 -1.0564 +52470TIP3 H267474 9.381 4.839 8.185 -0.1871 -1.3276 -0.9755 +52471TIP3 OH267475 0.555 0.715 14.243 -0.2660 -0.0963 -0.8114 +52471TIP3 H167476 0.645 0.731 14.268 -0.6306 -1.4300 1.6922 +52471TIP3 H267477 0.561 0.662 14.163 1.2275 -1.4100 0.1276 +52472TIP3 OH267478 5.124 0.073 11.037 -0.0539 0.9095 0.4890 +52472TIP3 H167479 5.187 0.014 11.079 1.1199 1.9150 0.2134 +52472TIP3 H267480 5.122 0.045 10.946 1.1806 1.8060 0.1582 +52473TIP3 OH267481 0.494 9.064 7.465 0.2334 -0.9021 0.2451 +52473TIP3 H167482 0.437 9.032 7.395 -1.0453 -1.3156 1.4241 +52473TIP3 H267483 0.482 9.001 7.537 2.9723 -1.5764 0.2164 +52474TIP3 OH267484 2.858 10.702 9.904 -0.0142 -0.0040 0.1492 +52474TIP3 H167485 2.880 10.791 9.876 -1.1448 0.1299 -0.4068 +52474TIP3 H267486 2.764 10.706 9.924 -0.5003 -1.4545 -1.5574 +52475TIP3 OH267487 5.529 3.883 7.773 0.1250 -0.2327 -0.7702 +52475TIP3 H167488 5.501 3.926 7.692 2.6033 1.0879 -1.0068 +52475TIP3 H267489 5.462 3.906 7.837 -0.1472 1.5346 -1.6383 +52476TIP3 OH267490 5.971 0.793 8.852 -0.2265 0.1440 0.1942 +52476TIP3 H167491 5.989 0.866 8.792 -1.2463 0.5749 0.3834 +52476TIP3 H267492 5.894 0.750 8.815 0.9900 -1.5290 -0.5104 +52477TIP3 OH267493 5.197 2.840 11.301 -0.4192 -0.2841 -0.4971 +52477TIP3 H167494 5.165 2.865 11.388 -1.2761 0.5217 -1.0313 +52477TIP3 H267495 5.130 2.871 11.241 0.7359 0.2341 -1.5507 +52478TIP3 OH267496 6.949 3.584 10.814 0.2233 -0.3343 -0.1687 +52478TIP3 H167497 6.869 3.539 10.839 0.1533 -0.1256 -0.0154 +52478TIP3 H267498 6.919 3.656 10.758 0.2798 -0.1008 0.0981 +52479TIP3 OH267499 1.984 6.734 13.372 -0.0952 0.6804 -0.2729 +52479TIP3 H167500 2.061 6.734 13.428 -0.1334 -0.0055 -0.2117 +52479TIP3 H267501 2.019 6.728 13.283 -0.0290 1.9056 -0.3486 +52480TIP3 OH267502 7.374 3.728 12.153 0.1228 -0.2297 -0.1011 +52480TIP3 H167503 7.459 3.704 12.116 0.3108 -0.9903 0.7958 +52480TIP3 H267504 7.394 3.794 12.218 0.1728 -1.2169 0.9102 +52481TIP3 OH267505 1.702 6.194 11.023 0.0413 -0.3201 -0.2724 +52481TIP3 H167506 1.767 6.210 10.955 0.7377 1.7484 0.7682 +52481TIP3 H267507 1.648 6.273 11.023 -0.2287 -0.4737 1.2356 +52482TIP3 OH267508 10.762 7.241 10.261 0.9162 0.0893 -0.7989 +52482TIP3 H167509 10.762 7.222 10.168 -1.8169 -0.4666 -0.7650 +52482TIP3 H267510 10.801 7.164 10.302 2.0181 0.2907 -1.4393 +52483TIP3 OH267511 4.831 10.677 10.550 0.3265 -0.1976 0.0788 +52483TIP3 H167512 4.901 10.700 10.489 0.9389 -1.9805 0.0603 +52483TIP3 H267513 4.845 10.585 10.570 -1.4395 -0.3463 0.8624 +52484TIP3 OH267514 9.020 3.497 14.102 0.2968 -0.0623 -0.3777 +52484TIP3 H167515 9.052 3.407 14.109 1.0060 -0.3198 -4.2481 +52484TIP3 H267516 8.927 3.488 14.082 0.1091 0.1304 0.4031 +52485TIP3 OH267517 6.551 8.707 12.833 -0.5005 -0.1508 0.2291 +52485TIP3 H167518 6.572 8.760 12.756 -0.9312 2.3325 1.6937 +52485TIP3 H267519 6.464 8.671 12.814 0.2312 -1.2442 -1.2199 +52486TIP3 OH267520 4.180 11.118 10.625 -0.5642 -0.5948 -0.0186 +52486TIP3 H167521 4.097 11.140 10.583 0.6869 0.1254 -2.2699 +52486TIP3 H267522 4.214 11.201 10.656 -0.7011 -0.9018 0.9832 +52487TIP3 OH267523 4.553 5.885 13.809 0.4859 0.3200 0.1843 +52487TIP3 H167524 4.549 5.973 13.846 -1.9438 0.2025 0.3969 +52487TIP3 H267525 4.472 5.877 13.758 0.5371 -1.8456 0.3574 +52488TIP3 OH267526 9.035 8.259 11.389 -0.0086 0.0875 -0.0231 +52488TIP3 H167527 9.111 8.305 11.423 0.4915 0.7215 -1.8683 +52488TIP3 H267528 9.061 8.230 11.301 -2.0472 0.8459 -0.9562 +52489TIP3 OH267529 4.988 5.674 8.718 0.2547 0.1843 0.2906 +52489TIP3 H167530 5.003 5.766 8.696 1.0888 0.3717 1.5397 +52489TIP3 H267531 5.072 5.643 8.749 0.0957 -1.1513 -0.5553 +52490TIP3 OH267532 10.417 7.976 9.671 0.2216 -0.5111 0.5630 +52490TIP3 H167533 10.323 7.964 9.663 0.4777 -2.9646 0.4533 +52490TIP3 H267534 10.428 8.022 9.755 -1.0807 0.6742 0.1170 +52491TIP3 OH267535 2.406 5.192 11.290 -0.3766 -0.3250 0.2039 +52491TIP3 H167536 2.360 5.128 11.237 1.6404 -0.0435 -2.0690 +52491TIP3 H267537 2.411 5.271 11.235 1.5150 0.0940 0.8705 +52492TIP3 OH267538 10.872 4.294 9.404 -0.5709 -0.0561 0.0190 +52492TIP3 H167539 10.954 4.321 9.445 0.6709 0.0093 -2.3028 +52492TIP3 H267540 10.805 4.344 9.450 0.7613 0.4771 1.4883 +52493TIP3 OH267541 10.500 6.669 9.286 -0.1012 -0.3956 0.4709 +52493TIP3 H167542 10.524 6.685 9.377 1.1523 2.0213 -0.2035 +52493TIP3 H267543 10.583 6.653 9.241 -0.6063 -0.6010 -0.4238 +52494TIP3 OH267544 1.449 11.251 14.745 0.2298 -0.0927 0.1696 +52494TIP3 H167545 1.408 11.177 14.790 -0.6938 0.0453 -0.4130 +52494TIP3 H267546 1.375 11.303 14.713 0.8634 1.0714 0.5481 +52495TIP3 OH267547 4.184 3.139 14.673 0.5224 -0.1343 0.7121 +52495TIP3 H167548 4.156 3.048 14.660 1.0822 -0.2049 -0.0662 +52495TIP3 H267549 4.140 3.188 14.604 1.0576 0.0089 0.4707 +52496TIP3 OH267550 8.416 4.735 10.469 0.0866 0.1290 -0.2185 +52496TIP3 H167551 8.393 4.666 10.531 -1.0606 -2.1332 -2.9185 +52496TIP3 H267552 8.401 4.817 10.516 -1.9827 -1.4227 2.0368 +52497TIP3 OH267553 7.733 9.670 12.789 -0.5369 -0.5943 0.8430 +52497TIP3 H167554 7.765 9.756 12.762 -0.3061 -0.4738 1.4678 +52497TIP3 H267555 7.794 9.642 12.858 -0.3402 -1.4659 0.3325 +52498TIP3 OH267556 0.237 5.780 14.681 0.0014 -0.1185 -0.5362 +52498TIP3 H167557 0.171 5.711 14.673 0.1819 -0.0667 -4.2191 +52498TIP3 H267558 0.320 5.734 14.686 -0.0282 -0.1474 -0.2624 +52499TIP3 OH267559 6.516 11.185 12.804 0.2104 -0.3566 0.6974 +52499TIP3 H167560 6.597 11.207 12.758 0.8255 0.6134 2.1608 +52499TIP3 H267561 6.540 11.113 12.862 0.4423 0.8353 2.1525 +52500TIP3 OH267562 6.978 1.105 9.987 -0.4630 0.3997 0.8811 +52500TIP3 H167563 7.012 1.086 10.075 0.4099 -0.9710 0.2861 +52500TIP3 H267564 6.929 1.026 9.963 1.8080 -0.5868 -0.9892 +52501TIP3 OH267565 8.271 11.092 12.390 -0.1685 0.9567 -0.1042 +52501TIP3 H167566 8.296 11.008 12.350 -1.0907 1.0489 -0.9101 +52501TIP3 H267567 8.346 11.148 12.375 0.3442 0.3636 0.1834 +52502TIP3 OH267568 8.613 6.988 13.730 0.0708 -0.6040 0.5685 +52502TIP3 H167569 8.683 6.995 13.665 -1.2289 0.2182 -0.8197 +52502TIP3 H267570 8.601 7.077 13.762 1.2062 -1.1195 2.5613 +52503TIP3 OH267571 5.749 8.939 14.281 0.2400 0.0386 -0.0958 +52503TIP3 H167572 5.738 8.862 14.338 0.0340 1.3727 1.7521 +52503TIP3 H267573 5.730 8.906 14.193 -1.1588 -1.7431 0.7967 +52504TIP3 OH267574 0.833 10.023 8.526 0.5888 0.3667 0.0995 +52504TIP3 H167575 0.754 10.032 8.471 0.9177 -0.2493 -0.5011 +52504TIP3 H267576 0.831 9.931 8.554 0.1116 0.8172 1.6398 +52505TIP3 OH267577 0.959 9.938 13.970 -0.3354 0.3153 0.7898 +52505TIP3 H167578 1.054 9.944 13.961 -0.3177 -1.6033 -1.5932 +52505TIP3 H267579 0.944 9.912 14.061 1.6296 -1.4868 0.6760 +52506TIP3 OH267580 7.497 9.446 8.986 0.0951 -0.2027 0.7895 +52506TIP3 H167581 7.470 9.503 9.058 -0.8675 0.6042 -0.1669 +52506TIP3 H267582 7.546 9.503 8.927 -2.5843 0.2880 -1.2011 +52507TIP3 OH267583 6.075 5.065 9.653 -0.4187 0.5361 -0.0311 +52507TIP3 H167584 6.016 5.018 9.594 0.0550 0.0327 -0.1180 +52507TIP3 H267585 6.104 5.141 9.602 0.9206 -0.5208 -0.9250 +52508TIP3 OH267586 0.438 8.514 9.707 0.2912 0.7115 -0.8225 +52508TIP3 H167587 0.448 8.508 9.612 2.3993 1.2049 -0.6758 +52508TIP3 H267588 0.454 8.606 9.727 1.5958 0.3128 0.1462 +52509TIP3 OH267589 8.685 4.789 14.365 0.3225 -0.0694 -0.0787 +52509TIP3 H167590 8.779 4.804 14.357 0.4549 1.2144 2.6862 +52509TIP3 H267591 8.677 4.701 14.401 0.2689 -1.2217 -2.7379 +52510TIP3 OH267592 10.095 1.807 13.130 -0.1649 0.1599 -0.4860 +52510TIP3 H167593 10.005 1.809 13.096 -0.3684 3.7606 -0.1502 +52510TIP3 H267594 10.143 1.869 13.075 2.3230 -1.9600 -0.9033 +52511TIP3 OH267595 11.097 5.261 10.215 -0.3890 0.0107 -0.1714 +52511TIP3 H167596 11.148 5.310 10.151 -1.0759 1.1040 0.0720 +52511TIP3 H267597 11.156 5.193 10.247 1.4851 2.0955 1.1739 +52512TIP3 OH267598 3.580 10.551 9.008 -0.2503 0.2375 0.4423 +52512TIP3 H167599 3.521 10.477 8.993 -1.1413 1.1536 -0.7897 +52512TIP3 H267600 3.554 10.586 9.093 -0.7963 0.0104 0.3722 +52513TIP3 OH267601 3.615 5.543 11.799 -0.2983 0.1637 0.0320 +52513TIP3 H167602 3.667 5.585 11.868 -0.2014 -1.2260 0.8424 +52513TIP3 H267603 3.557 5.612 11.767 -0.6910 0.7229 1.8451 +52514TIP3 OH267604 0.198 10.681 13.240 -0.0096 -0.3020 0.2262 +52514TIP3 H167605 0.112 10.641 13.249 -0.1383 0.2012 1.4181 +52514TIP3 H267606 0.197 10.721 13.153 -1.4415 0.7436 0.6993 +52515TIP3 OH267607 4.481 2.831 9.301 0.1326 0.0076 0.0269 +52515TIP3 H167608 4.396 2.874 9.293 0.3268 0.2961 -0.5826 +52515TIP3 H267609 4.544 2.902 9.312 0.2302 -0.2377 1.1965 +52516TIP3 OH267610 11.058 8.377 12.348 0.1008 0.0933 0.1683 +52516TIP3 H167611 11.123 8.367 12.279 -0.5334 0.4376 -0.4877 +52516TIP3 H267612 10.975 8.352 12.307 -0.4786 1.5131 0.4272 +52517TIP3 OH267613 5.813 6.979 8.688 0.5344 -0.9252 -0.4222 +52517TIP3 H167614 5.764 7.052 8.653 0.3983 0.0368 1.6521 +52517TIP3 H267615 5.893 6.976 8.635 0.1608 0.1702 -1.0716 +52518TIP3 OH267616 2.669 5.371 9.929 -0.0682 0.1312 -0.0982 +52518TIP3 H167617 2.612 5.395 9.855 -0.6539 -0.2378 0.2213 +52518TIP3 H267618 2.633 5.420 10.003 2.0040 2.4800 -0.4938 +52519TIP3 OH267619 3.757 0.125 13.827 -0.2941 0.4637 0.2163 +52519TIP3 H167620 3.836 0.128 13.882 0.8599 0.2396 -1.3417 +52519TIP3 H267621 3.685 0.119 13.888 1.0117 -1.4407 1.6859 +52520TIP3 OH267622 7.500 7.530 11.016 -0.2156 0.0050 -0.1925 +52520TIP3 H167623 7.414 7.490 11.004 -0.3058 0.1133 0.0791 +52520TIP3 H267624 7.529 7.501 11.103 0.2877 -0.5184 -0.5265 +52521TIP3 OH267625 8.844 8.503 8.501 0.9773 0.2613 -0.6681 +52521TIP3 H167626 8.915 8.450 8.537 1.6514 1.6299 0.1114 +52521TIP3 H267627 8.855 8.498 8.407 1.1813 -0.7647 -0.5975 +52522TIP3 OH267628 7.082 10.438 10.377 0.5737 -0.8323 -0.3257 +52522TIP3 H167629 7.097 10.506 10.443 1.6901 -1.1425 -0.2396 +52522TIP3 H267630 6.996 10.460 10.340 -0.7373 -1.4232 2.1261 +52523TIP3 OH267631 3.943 0.954 12.724 0.2176 0.1224 -0.7504 +52523TIP3 H167632 3.913 0.890 12.789 2.2984 0.9623 1.1496 +52523TIP3 H267633 4.023 0.916 12.688 -0.3595 0.1529 -2.1462 +52524TIP3 OH267634 9.695 6.505 14.443 0.4537 -0.2609 -0.0403 +52524TIP3 H167635 9.618 6.559 14.428 0.8604 0.6389 0.9696 +52524TIP3 H267636 9.678 6.424 14.393 -1.6725 -0.5998 1.1016 +52525TIP3 OH267637 4.649 8.940 8.848 -0.5419 -0.1855 -0.1382 +52525TIP3 H167638 4.725 8.904 8.803 -1.0423 -2.1232 0.4714 +52525TIP3 H267639 4.580 8.874 8.835 -1.3382 0.2588 1.5491 +52526TIP3 OH267640 3.820 7.055 13.965 -0.5707 -0.2393 0.0941 +52526TIP3 H167641 3.775 7.138 13.978 -0.3626 -0.2835 1.1886 +52526TIP3 H267642 3.912 7.079 13.956 -0.4878 -0.3533 0.5901 +52527TIP3 OH267643 5.458 7.557 10.059 0.0061 -0.0558 -0.1234 +52527TIP3 H167644 5.378 7.540 10.107 -0.0284 0.8119 0.1484 +52527TIP3 H267645 5.473 7.478 10.007 0.7067 -1.5234 2.1934 +52528TIP3 OH267646 2.345 5.066 13.722 -0.3988 0.6117 0.4736 +52528TIP3 H167647 2.288 5.097 13.652 0.8332 0.5534 -0.5814 +52528TIP3 H267648 2.428 5.111 13.709 0.4578 -0.8099 0.7445 +52529TIP3 OH267649 1.887 7.682 13.166 -0.1520 0.0158 -0.0073 +52529TIP3 H167650 1.812 7.623 13.171 -0.1447 -0.2936 -2.3573 +52529TIP3 H267651 1.954 7.639 13.220 -0.3824 -1.8040 -1.0745 +52530TIP3 OH267652 6.545 9.950 10.719 0.1287 0.5841 -0.2344 +52530TIP3 H167653 6.466 9.897 10.728 -0.1017 0.7781 -1.0796 +52530TIP3 H267654 6.553 9.966 10.625 1.5104 0.0625 -0.2264 +52531TIP3 OH267655 2.906 4.461 12.098 0.1612 -0.1071 0.5266 +52531TIP3 H167656 2.863 4.402 12.036 -0.9543 0.2924 0.8774 +52531TIP3 H267657 2.837 4.483 12.161 0.6630 1.2361 0.6421 +52532TIP3 OH267658 3.711 0.109 13.415 -0.2544 0.4283 -0.3410 +52532TIP3 H167659 3.758 0.172 13.469 0.6128 0.2091 -0.8294 +52532TIP3 H267660 3.712 0.148 13.327 -0.4503 0.1271 -0.4801 +52533TIP3 OH267661 9.506 11.339 14.340 -0.4475 -0.0990 0.6904 +52533TIP3 H167662 9.530 11.382 14.258 1.2069 -2.3675 -0.1452 +52533TIP3 H267663 9.412 11.326 14.334 -0.1454 -1.8966 -1.8276 +52534TIP3 OH267664 5.673 9.223 9.729 0.1526 0.2526 -0.3019 +52534TIP3 H167665 5.663 9.135 9.765 1.5946 0.5376 0.8969 +52534TIP3 H267666 5.585 9.261 9.736 -0.1345 -0.5305 0.7060 +52535TIP3 OH267667 10.467 0.048 10.898 0.0684 -0.2488 1.2442 +52535TIP3 H167668 10.432 0.013 10.816 -0.1085 0.6475 0.9333 +52535TIP3 H267669 10.393 0.094 10.938 0.0175 -1.0775 2.1456 +52536TIP3 OH267670 2.646 2.256 13.755 0.3341 0.1668 0.3749 +52536TIP3 H167671 2.634 2.322 13.687 0.3681 -1.0297 -0.8471 +52536TIP3 H267672 2.727 2.211 13.730 -0.7788 -1.7175 -0.0761 +52537TIP3 OH267673 8.252 10.355 12.886 -0.1411 0.4476 -0.9100 +52537TIP3 H167674 8.197 10.393 12.818 -1.7926 3.3783 1.8126 +52537TIP3 H267675 8.301 10.429 12.922 1.4373 -1.1622 0.4420 +52538TIP3 OH267676 10.876 3.241 10.352 -0.0973 0.3403 0.3406 +52538TIP3 H167677 10.953 3.202 10.311 0.0952 1.2997 -0.2428 +52538TIP3 H267678 10.806 3.229 10.289 -0.1262 0.5779 0.3250 +52539TIP3 OH267679 3.949 2.373 12.538 0.3596 0.4751 0.0424 +52539TIP3 H167680 3.937 2.428 12.460 1.1675 0.6654 0.0452 +52539TIP3 H267681 4.044 2.366 12.548 0.2906 -1.2745 -0.1991 +52540TIP3 OH267682 3.275 1.561 12.534 -0.0033 0.2383 0.3881 +52540TIP3 H167683 3.309 1.553 12.623 0.0436 -2.0248 0.2265 +52540TIP3 H267684 3.302 1.648 12.506 -1.1096 1.5366 3.0077 +52541TIP3 OH267685 10.757 7.971 8.006 -0.3247 -0.3147 0.1065 +52541TIP3 H167686 10.706 7.900 7.966 0.5435 -0.7279 -0.3053 +52541TIP3 H267687 10.749 8.044 7.944 0.1824 -0.6230 -0.3347 +52542TIP3 OH267688 7.774 11.444 9.277 0.3453 -0.4976 -0.8319 +52542TIP3 H167689 7.857 11.485 9.299 -0.1994 0.6990 -0.9217 +52542TIP3 H267690 7.798 11.357 9.244 1.5772 -0.0003 -1.2945 +52543TIP3 OH267691 9.458 10.916 14.543 0.1458 0.2983 0.2777 +52543TIP3 H167692 9.406 10.988 14.579 -1.6448 0.0920 -1.7398 +52543TIP3 H267693 9.448 10.845 14.608 -2.0248 0.3179 0.0297 +52544TIP3 OH267694 3.948 0.005 10.210 -0.0318 0.1026 0.4912 +52544TIP3 H167695 3.895 0.047 10.279 0.2175 -0.8040 1.2484 +52544TIP3 H267696 3.904 0.028 10.129 -3.4593 -3.0895 1.2050 +52545TIP3 OH267697 11.380 10.899 9.542 -0.8930 -0.1771 0.2579 +52545TIP3 H167698 11.361 10.811 9.576 -2.1072 -0.8215 -1.9043 +52545TIP3 H267699 11.476 10.902 9.538 -0.6410 -0.0545 3.4777 +52546TIP3 OH267700 4.202 9.063 13.068 0.1259 0.1310 -0.2488 +52546TIP3 H167701 4.258 8.989 13.094 -0.6624 -0.1198 0.7919 +52546TIP3 H267702 4.142 9.026 13.003 0.9569 0.3357 -1.1618 +52547TIP3 OH267703 5.391 8.942 13.697 0.3440 -0.2596 -0.1589 +52547TIP3 H167704 5.457 8.934 13.629 -1.0198 -0.0837 -1.5484 +52547TIP3 H267705 5.372 9.036 13.702 0.7652 -0.2137 0.8101 +52548TIP3 OH267706 8.261 6.524 10.051 0.0842 -0.2978 0.6567 +52548TIP3 H167707 8.343 6.492 10.088 -0.0649 -1.4847 -0.0145 +52548TIP3 H267708 8.245 6.468 9.975 -0.4683 1.0216 -0.2418 +52549TIP3 OH267709 4.135 7.540 12.065 0.0325 -0.0766 -0.4035 +52549TIP3 H167710 4.187 7.461 12.084 0.9895 0.1458 -1.9352 +52549TIP3 H267711 4.132 7.544 11.970 -0.5432 1.4051 -0.3435 +52550TIP3 OH267712 9.902 2.420 15.091 -0.0712 -0.2040 -0.3002 +52550TIP3 H167713 9.885 2.333 15.054 -1.3022 0.0605 -0.3936 +52550TIP3 H267714 9.911 2.405 15.185 -0.8841 -0.3663 -0.2395 +52551TIP3 OH267715 5.825 3.443 8.655 -0.0630 -0.2937 0.3019 +52551TIP3 H167716 5.820 3.437 8.751 0.3671 -0.1723 0.3350 +52551TIP3 H267717 5.734 3.445 8.626 -0.1951 -0.5335 0.6958 +52552TIP3 OH267718 8.628 11.205 13.134 0.1259 0.3473 0.3471 +52552TIP3 H167719 8.584 11.253 13.064 -1.1645 0.4659 1.2121 +52552TIP3 H267720 8.697 11.263 13.163 0.8101 0.2215 -0.9333 +52553TIP3 OH267721 5.717 1.536 11.279 -0.0829 -0.5977 -0.7177 +52553TIP3 H167722 5.636 1.586 11.274 1.0205 1.5157 0.9876 +52553TIP3 H267723 5.755 1.543 11.192 -0.8054 0.0293 -0.9977 +52554TIP3 OH267724 9.456 4.537 12.677 -0.7294 -0.2884 0.6427 +52554TIP3 H167725 9.514 4.508 12.606 0.2454 1.2094 0.7749 +52554TIP3 H267726 9.401 4.461 12.696 0.6346 -1.4978 -0.0619 +52555TIP3 OH267727 1.210 6.068 8.252 -0.2394 -0.1354 -0.3432 +52555TIP3 H167728 1.177 6.008 8.319 -0.6871 1.4146 0.8666 +52555TIP3 H267729 1.305 6.052 8.250 0.2160 1.5083 2.5379 +52556TIP3 OH267730 9.219 8.058 9.644 0.2149 -0.4249 0.2107 +52556TIP3 H167731 9.244 7.985 9.588 -2.1701 -0.7340 -0.5746 +52556TIP3 H267732 9.225 8.135 9.588 0.6185 -0.3237 0.3904 +52557TIP3 OH267733 7.557 10.352 10.125 -0.5505 -0.3156 -0.3202 +52557TIP3 H167734 7.605 10.390 10.052 -1.4568 1.8451 0.1084 +52557TIP3 H267735 7.512 10.277 10.087 -0.4239 0.3196 -1.8260 +52558TIP3 OH267736 6.718 1.562 10.149 0.0721 -0.1289 -0.0126 +52558TIP3 H167737 6.764 1.642 10.175 -1.7450 0.6331 1.1334 +52558TIP3 H267738 6.633 1.568 10.194 0.1884 -3.1396 0.8604 +52559TIP3 OH267739 0.384 5.331 9.624 0.4041 -0.4634 -0.2485 +52559TIP3 H167740 0.298 5.301 9.655 -0.0588 1.6568 0.6974 +52559TIP3 H267741 0.368 5.364 9.536 -0.0137 0.9312 0.3318 +52560TIP3 OH267742 4.514 4.673 14.822 -0.1971 0.0824 -0.1354 +52560TIP3 H167743 4.510 4.613 14.897 -2.6902 -0.1873 -0.4016 +52560TIP3 H267744 4.501 4.760 14.860 -2.2439 -0.1239 -0.2687 +52561TIP3 OH267745 8.115 3.393 14.615 -0.0364 0.2967 -0.3435 +52561TIP3 H167746 8.180 3.439 14.668 -1.7684 1.0198 1.2920 +52561TIP3 H267747 8.115 3.439 14.531 0.8618 0.8909 -0.0331 +52562TIP3 OH267748 0.462 7.042 12.484 -0.3256 0.9048 -0.6155 +52562TIP3 H167749 0.525 6.997 12.428 -1.1623 0.4452 -1.2074 +52562TIP3 H267750 0.433 6.976 12.546 2.2663 1.9426 1.9247 +52563TIP3 OH267751 8.817 1.612 11.405 0.6902 0.4417 -0.5834 +52563TIP3 H167752 8.735 1.574 11.437 1.5180 0.2669 1.4864 +52563TIP3 H267753 8.792 1.662 11.328 -1.2881 -0.0182 -0.2859 +52564TIP3 OH267754 6.543 6.396 14.304 -0.8454 0.3815 -0.1339 +52564TIP3 H167755 6.530 6.303 14.285 0.3662 0.1731 -0.0255 +52564TIP3 H267756 6.616 6.398 14.366 -1.1920 1.3792 0.2610 +52565TIP3 OH267757 8.628 7.438 11.400 0.7243 0.0089 -0.2315 +52565TIP3 H167758 8.567 7.470 11.467 0.1093 0.4014 -0.9618 +52565TIP3 H267759 8.581 7.449 11.317 1.7978 0.3680 -0.8215 +52566TIP3 OH267760 11.081 2.721 13.622 -0.4123 -0.6039 0.0673 +52566TIP3 H167761 11.137 2.686 13.552 -1.1221 1.3770 -1.5849 +52566TIP3 H267762 11.057 2.644 13.673 -1.5992 -2.5778 -3.1100 +52567TIP3 OH267763 8.436 7.187 11.187 0.1693 -0.0119 0.5786 +52567TIP3 H167764 8.408 7.098 11.212 -0.7750 -0.0682 -0.6194 +52567TIP3 H267765 8.355 7.232 11.163 0.5967 1.3180 1.5398 +52568TIP3 OH267766 2.175 1.636 9.958 -0.0897 -0.5820 0.5171 +52568TIP3 H167767 2.094 1.627 10.008 1.0380 -1.6027 2.2939 +52568TIP3 H267768 2.226 1.558 9.981 2.5793 1.3835 1.8682 +52569TIP3 OH267769 11.337 4.529 10.861 0.2308 0.5701 -0.6718 +52569TIP3 H167770 11.275 4.457 10.870 -1.0337 1.6845 -0.1618 +52569TIP3 H267771 11.320 4.564 10.773 0.1887 0.8319 -0.5602 +52570TIP3 OH267772 8.189 10.419 10.666 -0.1025 -0.2266 0.2543 +52570TIP3 H167773 8.101 10.432 10.630 0.4354 -0.0974 -1.0732 +52570TIP3 H267774 8.187 10.465 10.750 -0.3568 2.6434 -1.2002 +52571TIP3 OH267775 9.205 10.365 12.470 0.3656 -0.4032 -0.2374 +52571TIP3 H167776 9.174 10.324 12.550 -2.0863 0.5556 -0.5776 +52571TIP3 H267777 9.281 10.313 12.443 1.3495 -0.6831 2.7065 +52572TIP3 OH267778 5.920 0.098 9.513 0.5999 0.6767 -0.1575 +52572TIP3 H167779 5.896 0.122 9.423 -0.5609 1.6327 0.3882 +52572TIP3 H267780 5.921 0.002 9.512 -0.6530 0.6419 -0.8925 +52573TIP3 OH267781 6.096 6.021 15.891 0.3237 0.4582 -0.3570 +52573TIP3 H167782 6.176 6.073 15.882 0.7691 -0.0091 0.7037 +52573TIP3 H267783 6.052 6.029 15.807 0.0864 3.0127 -0.0491 +52574TIP3 OH267784 2.613 1.253 11.991 -0.0917 0.5984 -0.2291 +52574TIP3 H167785 2.528 1.209 11.987 0.6077 -0.6948 -1.7224 +52574TIP3 H267786 2.645 1.233 12.079 -0.3982 -0.7770 -0.3970 +52575TIP3 OH267787 10.734 0.185 13.294 0.3777 0.0368 -0.2688 +52575TIP3 H167788 10.825 0.194 13.321 -0.1701 0.6804 1.5025 +52575TIP3 H267789 10.689 0.259 13.335 -1.0012 -0.4909 -0.7724 +52576TIP3 OH267790 10.648 0.411 8.018 -0.6024 0.4191 -0.5569 +52576TIP3 H167791 10.660 0.503 7.994 -1.3376 0.4444 -0.8380 +52576TIP3 H267792 10.684 0.362 7.945 0.1572 0.4704 -0.2312 +52577TIP3 OH267793 1.102 9.852 9.334 -0.1332 -0.3386 -0.2648 +52577TIP3 H167794 1.182 9.891 9.368 0.2112 -0.7671 -0.5754 +52577TIP3 H267795 1.129 9.769 9.297 -0.7466 -0.5527 -0.2502 +52578TIP3 OH267796 6.950 2.572 14.494 -0.3665 -0.1012 0.2515 +52578TIP3 H167797 6.982 2.498 14.547 -0.5420 0.0925 0.6349 +52578TIP3 H267798 7.009 2.644 14.515 0.5730 -0.4606 -1.0818 +52579TIP3 OH267799 10.438 7.822 8.900 0.7821 -0.5249 -0.1683 +52579TIP3 H167800 10.414 7.746 8.953 0.6743 -0.4443 -0.1008 +52579TIP3 H267801 10.478 7.883 8.963 -0.3018 0.0171 0.0242 +52580TIP3 OH267802 0.480 2.535 14.580 -0.4826 -0.1403 -0.2629 +52580TIP3 H167803 0.518 2.614 14.618 0.5524 -0.3333 -0.8583 +52580TIP3 H267804 0.535 2.464 14.613 -2.0510 -0.7727 1.1464 +52581TIP3 OH267805 9.552 7.260 10.774 -0.4620 -0.2478 0.2899 +52581TIP3 H167806 9.524 7.169 10.767 2.4567 -1.1875 -1.0715 +52581TIP3 H267807 9.479 7.310 10.737 -1.1861 -2.2665 -1.2543 +52582TIP3 OH267808 9.325 11.406 7.728 0.6141 -0.3353 -0.1400 +52582TIP3 H167809 9.364 11.443 7.649 2.9558 -0.9964 0.6204 +52582TIP3 H267810 9.343 11.470 7.797 -1.1515 0.1028 -0.0430 +52583TIP3 OH267811 7.031 9.318 13.001 -0.2661 -0.4258 0.5049 +52583TIP3 H167812 7.053 9.225 12.995 0.3473 -0.3256 0.9889 +52583TIP3 H267813 7.099 9.354 13.059 -0.5211 0.3130 0.3506 +52584TIP3 OH267814 10.173 0.871 13.044 -0.5781 -0.3873 0.4181 +52584TIP3 H167815 10.128 0.929 13.106 -0.3393 -0.6663 0.8573 +52584TIP3 H267816 10.113 0.798 13.031 -1.1948 0.2878 -0.6929 +52585TIP3 OH267817 8.169 10.580 8.073 0.6046 -0.1465 -0.1687 +52585TIP3 H167818 8.124 10.590 8.157 -1.9164 0.8769 -1.5348 +52585TIP3 H267819 8.140 10.496 8.039 0.6234 0.0052 -0.5730 +52586TIP3 OH267820 3.101 10.730 9.290 0.3380 -0.2009 0.0367 +52586TIP3 H167821 3.165 10.681 9.237 -0.2199 -1.8842 0.8550 +52586TIP3 H267822 3.154 10.795 9.336 1.2477 -0.5678 -0.4480 +52587TIP3 OH267823 0.272 6.043 10.717 -0.5685 -0.5396 -0.0982 +52587TIP3 H167824 0.265 6.126 10.764 -1.0746 -1.5123 1.6737 +52587TIP3 H267825 0.363 6.017 10.727 -0.8505 -1.1387 1.1431 +52588TIP3 OH267826 2.158 1.920 14.200 -0.8460 -0.1190 0.1141 +52588TIP3 H167827 2.176 1.992 14.138 -1.6294 -1.1792 -1.4096 +52588TIP3 H267828 2.225 1.855 14.180 -0.8295 -0.2846 0.7165 +52589TIP3 OH267829 0.376 10.197 9.269 -0.1566 0.2823 0.1454 +52589TIP3 H167830 0.411 10.113 9.297 1.3556 0.2525 -1.5939 +52589TIP3 H267831 0.450 10.257 9.276 0.0227 0.4898 -2.5303 +52590TIP3 OH267832 2.974 10.622 12.468 -0.8768 0.1117 -0.3843 +52590TIP3 H167833 3.007 10.708 12.492 0.5341 -0.9390 1.7832 +52590TIP3 H267834 2.969 10.623 12.373 0.5511 2.0765 -0.4851 +52591TIP3 OH267835 3.591 0.871 11.551 -0.0546 0.8752 0.0637 +52591TIP3 H167836 3.542 0.857 11.633 0.1169 0.9829 0.1858 +52591TIP3 H267837 3.605 0.783 11.517 2.0951 0.5804 1.4620 +52592TIP3 OH267838 7.388 8.594 13.930 0.0810 -0.6353 -0.4981 +52592TIP3 H167839 7.331 8.524 13.899 -1.9583 1.0559 -0.8385 +52592TIP3 H267840 7.351 8.674 13.892 -0.8816 1.2720 3.8099 +52593TIP3 OH267841 0.534 9.976 12.719 0.6651 -0.1076 -0.1194 +52593TIP3 H167842 0.559 10.032 12.793 -0.9243 1.2275 -0.5237 +52593TIP3 H267843 0.442 9.998 12.703 1.1436 0.1741 -2.9184 +52594TIP3 OH267844 5.667 10.231 13.265 0.3705 0.3309 0.1735 +52594TIP3 H167845 5.599 10.171 13.294 2.4697 -1.8098 0.9909 +52594TIP3 H267846 5.636 10.264 13.181 -0.8623 -2.0049 -0.3575 +52595TIP3 OH267847 10.340 9.815 8.308 0.5165 0.1499 -0.4282 +52595TIP3 H167848 10.433 9.799 8.323 0.4856 -0.3586 -0.7553 +52595TIP3 H267849 10.303 9.728 8.294 -0.2902 0.1921 1.2436 +52596TIP3 OH267850 4.097 5.919 14.813 0.4126 -0.3822 -0.3422 +52596TIP3 H167851 4.140 5.834 14.800 -0.3105 -0.4390 -2.8060 +52596TIP3 H267852 4.114 5.967 14.732 -0.6493 1.1990 0.3231 +52597TIP3 OH267853 8.929 8.445 9.262 0.0339 -0.2405 -0.0714 +52597TIP3 H167854 8.963 8.403 9.341 0.3818 -0.5515 -0.3840 +52597TIP3 H267855 8.886 8.374 9.214 0.7108 -0.2676 -0.6498 +52598TIP3 OH267856 6.364 6.038 9.868 0.3947 0.1185 0.5565 +52598TIP3 H167857 6.435 6.100 9.886 0.0682 0.7577 -0.2920 +52598TIP3 H267858 6.372 6.020 9.774 -0.7330 0.4136 0.3936 +52599TIP3 OH267859 2.699 2.302 9.461 -0.3895 0.6352 0.3922 +52599TIP3 H167860 2.645 2.252 9.400 -1.1609 1.5486 0.3157 +52599TIP3 H267861 2.742 2.368 9.407 0.5415 0.1553 0.5153 +52600TIP3 OH267862 8.161 11.298 14.378 0.2355 0.0779 0.1948 +52600TIP3 H167863 8.128 11.386 14.394 0.0526 -0.2626 1.8739 +52600TIP3 H267864 8.130 11.276 14.290 0.7101 1.8557 -0.4741 +52601TIP3 OH267865 3.601 10.377 12.969 -0.3315 0.8836 0.1068 +52601TIP3 H167866 3.616 10.323 12.891 0.3417 0.2711 0.6378 +52601TIP3 H267867 3.608 10.467 12.938 1.2045 0.6530 -0.3285 +52602TIP3 OH267868 11.433 2.524 11.127 -0.5302 0.0279 0.9745 +52602TIP3 H167869 11.489 2.466 11.074 -2.7484 0.5866 -2.2853 +52602TIP3 H267870 11.463 2.612 11.105 -1.4364 0.2628 0.6385 +52603TIP3 OH267871 10.628 1.739 14.965 0.2117 -0.1066 -0.4873 +52603TIP3 H167872 10.630 1.653 15.005 -0.8539 0.6629 1.3424 +52603TIP3 H267873 10.544 1.743 14.920 -0.1551 0.2858 0.2143 +52604TIP3 OH267874 9.027 8.947 9.707 -0.1365 -0.2553 0.4500 +52604TIP3 H167875 9.025 8.964 9.613 -0.3912 0.7395 0.6221 +52604TIP3 H267876 9.034 8.852 9.715 0.7562 -0.2836 -0.5748 +52605TIP3 OH267877 8.619 11.573 13.855 -0.6144 -0.0544 0.5411 +52605TIP3 H167878 8.540 11.521 13.840 -0.8966 0.8296 -1.3180 +52605TIP3 H267879 8.690 11.509 13.852 -1.0399 -0.5098 -0.6488 +52606TIP3 OH267880 9.131 0.620 9.503 0.2404 -0.0094 0.4580 +52606TIP3 H167881 9.075 0.548 9.533 0.5626 -0.2598 0.4606 +52606TIP3 H267882 9.130 0.683 9.575 -1.1289 0.6177 -0.0841 +52607TIP3 OH267883 7.116 6.020 9.204 -0.3967 -0.5399 0.0085 +52607TIP3 H167884 7.146 5.929 9.204 1.6894 0.0918 -0.9274 +52607TIP3 H267885 7.175 6.065 9.264 -0.0123 0.5923 -1.1659 +52608TIP3 OH267886 6.758 5.001 13.717 0.0228 -0.1293 -0.6643 +52608TIP3 H167887 6.732 4.909 13.716 0.9400 -0.3914 -1.3919 +52608TIP3 H267888 6.759 5.027 13.625 0.7296 0.3289 -0.5345 +52609TIP3 OH267889 10.939 10.490 9.225 -0.4182 0.1650 -0.2172 +52609TIP3 H167890 10.950 10.553 9.154 -1.1432 0.1007 -0.3901 +52609TIP3 H267891 10.845 10.476 9.231 -0.2517 -1.1971 -0.4399 +52610TIP3 OH267892 3.817 8.101 13.306 -0.1820 0.3259 -0.2703 +52610TIP3 H167893 3.765 8.137 13.234 0.3870 1.3647 -0.1840 +52610TIP3 H267894 3.896 8.066 13.263 0.8581 2.2610 -0.0714 +52611TIP3 OH267895 0.894 0.419 8.150 0.5139 0.3808 0.2540 +52611TIP3 H167896 0.807 0.458 8.140 -0.2840 -1.3899 -0.0906 +52611TIP3 H267897 0.935 0.430 8.065 -0.3405 -0.9095 -0.3630 +52612TIP3 OH267898 9.076 9.069 7.319 0.0410 0.0149 0.1495 +52612TIP3 H167899 9.025 9.136 7.364 0.4827 0.2774 0.2664 +52612TIP3 H267900 9.032 8.987 7.341 -0.5228 0.2670 -0.0281 +52613TIP3 OH267901 8.890 4.226 14.657 -0.1733 0.2880 0.2668 +52613TIP3 H167902 8.831 4.159 14.692 -0.2491 0.2928 0.1514 +52613TIP3 H267903 8.941 4.255 14.732 0.0877 -0.1341 0.2596 +52614TIP3 OH267904 6.949 0.269 7.801 0.3870 -0.2823 0.2491 +52614TIP3 H167905 6.874 0.260 7.860 1.0563 -0.4099 1.0900 +52614TIP3 H267906 6.916 0.239 7.716 -1.3076 2.1665 -0.0662 +52615TIP3 OH267907 7.829 9.090 7.738 -0.2580 0.3574 0.0811 +52615TIP3 H167908 7.856 9.143 7.663 -2.0636 0.9036 -0.2183 +52615TIP3 H267909 7.836 9.000 7.708 1.8930 0.4038 0.2716 +52616TIP3 OH267910 10.872 3.942 11.614 -0.2218 0.0203 -0.1037 +52616TIP3 H167911 10.855 4.001 11.687 -0.2414 -0.5993 0.3950 +52616TIP3 H267912 10.828 3.861 11.637 0.4746 -0.4571 -0.4068 +52617TIP3 OH267913 10.318 1.206 12.261 0.0948 -0.3519 0.7818 +52617TIP3 H167914 10.245 1.201 12.323 0.0500 -0.7272 0.7032 +52617TIP3 H267915 10.314 1.295 12.228 0.3084 -0.0565 1.5383 +52618TIP3 OH267916 8.106 9.248 13.669 0.1975 0.1200 0.0673 +52618TIP3 H167917 8.045 9.263 13.597 -1.4477 -2.0941 0.8809 +52618TIP3 H267918 8.155 9.169 13.643 0.1818 -0.2050 0.9879 +52619TIP3 OH267919 3.927 3.620 13.596 -0.0589 -0.1460 0.0482 +52619TIP3 H167920 3.845 3.571 13.601 0.0589 -0.6520 -2.0955 +52619TIP3 H267921 3.904 3.701 13.551 0.2074 0.7409 1.4654 +52620TIP3 OH267922 6.738 0.915 14.245 -0.0014 -0.6620 0.2047 +52620TIP3 H167923 6.699 0.961 14.172 -1.0996 2.6930 2.6602 +52620TIP3 H267924 6.832 0.928 14.234 -0.2470 2.6267 0.8518 +52621TIP3 OH267925 0.302 6.632 10.527 -0.1573 0.0054 0.5776 +52621TIP3 H167926 0.242 6.697 10.563 2.2277 2.1235 1.0424 +52621TIP3 H267927 0.386 6.650 10.571 1.4955 -1.0195 -1.9021 +52622TIP3 OH267928 8.726 3.719 12.843 0.2580 0.5026 0.0843 +52622TIP3 H167929 8.751 3.643 12.789 -1.1379 -1.1459 1.6002 +52622TIP3 H267930 8.804 3.773 12.846 1.0379 -0.4146 -1.8114 +52623TIP3 OH267931 1.815 8.750 13.172 0.7307 -0.4315 -0.2779 +52623TIP3 H167932 1.731 8.775 13.209 1.1242 -0.3378 0.5735 +52623TIP3 H267933 1.870 8.731 13.248 1.4412 -0.6100 -0.8261 +52624TIP3 OH267934 3.644 1.472 10.905 0.2253 0.2563 -0.2135 +52624TIP3 H167935 3.709 1.411 10.940 -0.4810 0.3632 1.3578 +52624TIP3 H267936 3.665 1.555 10.946 -1.0077 0.2452 0.4734 +52625TIP3 OH267937 3.020 11.318 12.224 -0.6820 -0.5555 -0.4195 +52625TIP3 H167938 3.077 11.307 12.300 0.7256 0.1097 -1.3443 +52625TIP3 H267939 2.991 11.409 12.230 -2.2110 -1.0512 0.3833 +52626TIP3 OH267940 1.643 6.779 13.864 0.3458 -0.2800 -0.2339 +52626TIP3 H167941 1.625 6.708 13.925 -1.5693 1.2873 1.1499 +52626TIP3 H267942 1.563 6.786 13.811 -0.0330 1.5555 0.4837 +52627TIP3 OH267943 10.772 2.267 9.916 0.0682 -0.8939 0.3237 +52627TIP3 H167944 10.867 2.271 9.905 0.2195 1.5863 1.7438 +52627TIP3 H267945 10.752 2.339 9.977 -2.5764 -2.1738 1.1217 +52628TIP3 OH267946 7.585 4.202 13.406 0.0219 0.0969 -0.5912 +52628TIP3 H167947 7.619 4.271 13.349 0.5504 0.3302 -0.0049 +52628TIP3 H267948 7.621 4.121 13.370 1.0960 0.3256 -0.0698 +52629TIP3 OH267949 0.631 9.599 13.633 0.4973 -0.0541 0.0294 +52629TIP3 H167950 0.571 9.666 13.666 -0.3816 -0.4587 -0.7152 +52629TIP3 H267951 0.630 9.530 13.699 -2.0336 -1.3220 -1.2254 +52630TIP3 OH267952 1.172 4.496 13.054 -0.3562 0.5195 0.5237 +52630TIP3 H167953 1.174 4.406 13.086 -1.4154 0.6711 1.0930 +52630TIP3 H267954 1.230 4.497 12.979 0.1308 -0.4970 0.8708 +52631TIP3 OH267955 8.907 5.959 10.916 0.2596 0.0006 -0.2956 +52631TIP3 H167956 8.982 5.939 10.973 0.4228 0.4344 -0.3562 +52631TIP3 H267957 8.931 6.042 10.874 0.7747 -0.9925 -2.0576 +52632TIP3 OH267958 5.327 10.281 9.122 -0.6074 0.2987 -0.3363 +52632TIP3 H167959 5.307 10.200 9.169 -0.0788 -0.0673 -0.7371 +52632TIP3 H267960 5.242 10.324 9.112 -0.9024 -0.2388 -0.1897 +52633TIP3 OH267961 2.850 1.755 12.447 0.2759 -0.2870 -0.2781 +52633TIP3 H167962 2.886 1.811 12.379 -0.2236 -1.4242 -1.5293 +52633TIP3 H267963 2.920 1.693 12.467 0.0898 -0.5666 -0.4781 +52634TIP3 OH267964 10.283 6.957 11.842 -0.3604 -0.1289 -0.3492 +52634TIP3 H167965 10.228 6.900 11.895 0.0611 -1.5961 -1.4256 +52634TIP3 H267966 10.372 6.926 11.858 -0.2062 -0.4379 -1.7074 +52635TIP3 OH267967 5.104 2.804 7.712 0.0921 -0.1457 0.3144 +52635TIP3 H167968 5.064 2.717 7.706 -1.2086 0.4673 -0.4505 +52635TIP3 H267969 5.161 2.809 7.636 3.3987 -1.7957 2.4745 +52636TIP3 OH267970 0.560 4.271 7.649 -0.1287 0.5130 0.2436 +52636TIP3 H167971 0.571 4.231 7.562 1.7897 2.1319 -0.3383 +52636TIP3 H267972 0.568 4.365 7.633 0.8913 0.8237 2.2459 +52637TIP3 OH267973 10.271 9.369 10.878 -0.2276 0.3227 0.4006 +52637TIP3 H167974 10.240 9.391 10.790 -0.3791 -1.0444 0.0993 +52637TIP3 H267975 10.281 9.454 10.921 -2.9418 0.9312 0.0205 +52638TIP3 OH267976 1.633 2.938 12.888 0.1019 0.1954 -0.4795 +52638TIP3 H167977 1.682 3.019 12.907 1.6994 -0.4310 -1.6657 +52638TIP3 H267978 1.567 2.964 12.824 0.2597 0.6744 -0.4522 +52639TIP3 OH267979 10.348 10.072 13.088 0.2815 0.0522 0.0979 +52639TIP3 H167980 10.425 10.017 13.076 0.1775 0.0907 -0.8639 +52639TIP3 H267981 10.367 10.151 13.037 -0.9881 -0.5634 -1.4051 +52640TIP3 OH267982 8.930 7.888 8.105 -0.2794 -0.1964 -0.3241 +52640TIP3 H167983 9.026 7.895 8.102 -0.2789 0.1152 0.3327 +52640TIP3 H267984 8.908 7.905 8.196 -1.0652 0.8739 -0.7091 +52641TIP3 OH267985 4.115 1.207 11.271 -0.2591 0.0352 0.1280 +52641TIP3 H167986 4.021 1.215 11.292 -0.0598 2.3474 0.4602 +52641TIP3 H267987 4.133 1.113 11.276 -2.5694 -0.4739 -0.0015 +52642TIP3 OH267988 5.694 3.948 12.558 0.1965 0.0481 0.7910 +52642TIP3 H167989 5.691 4.036 12.521 -1.0814 -0.4079 -0.2720 +52642TIP3 H267990 5.602 3.922 12.565 0.5218 -2.2333 -1.5731 +52643TIP3 OH267991 6.225 3.397 11.564 -0.7532 -0.1192 0.4436 +52643TIP3 H167992 6.276 3.467 11.523 1.2486 -1.4271 0.5996 +52643TIP3 H267993 6.240 3.407 11.657 2.7886 -2.9617 0.3575 +52644TIP3 OH267994 1.284 4.068 10.888 -0.2577 -0.7651 0.7064 +52644TIP3 H167995 1.241 4.026 10.962 -0.5471 -2.0388 -0.1588 +52644TIP3 H267996 1.237 4.035 10.811 0.1469 0.3944 -0.0602 +52645TIP3 OH267997 1.819 9.160 9.250 -0.0664 -0.2490 0.0649 +52645TIP3 H167998 1.759 9.097 9.211 -0.5058 0.4998 -0.4825 +52645TIP3 H267999 1.905 9.134 9.217 0.0576 -1.8100 1.4724 +52646TIP3 OH268000 10.748 6.789 9.854 -0.5188 -0.3552 0.2154 +52646TIP3 H168001 10.760 6.867 9.908 1.2634 -1.0819 0.9725 +52646TIP3 H268002 10.826 6.786 9.799 -0.2684 -1.8670 0.5933 +52647TIP3 OH268003 8.854 4.652 12.656 -0.9049 -0.1587 -0.4219 +52647TIP3 H168004 8.835 4.619 12.568 -1.1381 1.9963 -1.2486 +52647TIP3 H268005 8.786 4.717 12.673 0.6816 1.4520 0.1604 +52648TIP3 OH268006 0.057 10.266 11.860 -0.4127 -0.2810 0.3745 +52648TIP3 H168007 0.144 10.271 11.900 -1.1194 -0.9200 2.0658 +52648TIP3 H268008 0.053 10.178 11.822 -0.1319 -0.0657 -0.1537 +52649TIP3 OH268009 8.200 5.378 11.581 -0.0649 0.5028 -0.4637 +52649TIP3 H168010 8.130 5.365 11.645 0.2989 0.2645 -0.0997 +52649TIP3 H268011 8.163 5.351 11.498 -0.6114 0.9997 -0.3911 +52650TIP3 OH268012 10.629 9.539 11.050 0.7976 0.3541 0.2186 +52650TIP3 H168013 10.725 9.547 11.055 0.7164 1.4592 0.3370 +52650TIP3 H268014 10.603 9.507 11.136 1.0176 0.6543 0.3994 +52651TIP3 OH268015 3.604 3.081 12.148 0.0208 -0.0567 -0.5906 +52651TIP3 H168016 3.590 3.077 12.242 -1.9773 0.7713 -0.8002 +52651TIP3 H268017 3.697 3.061 12.136 -0.0450 -1.8356 1.3971 +52652TIP3 OH268018 7.363 6.094 8.475 0.1389 0.0843 -0.3428 +52652TIP3 H168019 7.310 6.162 8.517 0.3649 0.2154 -0.2661 +52652TIP3 H268020 7.453 6.115 8.501 0.3917 0.6885 -1.5973 +52653TIP3 OH268021 1.448 8.947 12.600 0.0762 -0.0308 0.9171 +52653TIP3 H168022 1.530 8.997 12.602 0.5627 -0.7515 -0.1325 +52653TIP3 H268023 1.475 8.857 12.613 -0.5353 -0.3033 0.3367 +52654TIP3 OH268024 10.277 5.836 12.438 0.4232 -0.1510 -0.1518 +52654TIP3 H168025 10.269 5.816 12.345 1.3240 2.5685 -0.8803 +52654TIP3 H268026 10.371 5.835 12.455 0.2457 -1.8100 1.0956 +52655TIP3 OH268027 7.585 8.046 8.066 0.0859 -0.1068 0.1019 +52655TIP3 H168028 7.669 8.085 8.043 1.3588 -2.4750 0.4573 +52655TIP3 H268029 7.567 7.984 7.995 0.1776 -1.8019 1.4940 +52656TIP3 OH268030 0.908 9.628 10.551 0.0145 0.6170 -0.1237 +52656TIP3 H168031 0.978 9.585 10.600 -0.5236 -0.1393 0.0023 +52656TIP3 H268032 0.839 9.563 10.547 -0.5270 1.2120 -0.6017 +52657TIP3 OH268033 11.125 10.908 14.099 0.5238 0.3093 -0.6409 +52657TIP3 H168034 11.152 10.859 14.021 -0.2477 -0.9910 -0.1257 +52657TIP3 H268035 11.101 10.994 14.066 -0.3342 -0.3936 -1.9301 +52658TIP3 OH268036 4.964 6.880 10.569 -0.0115 -0.3659 -0.1765 +52658TIP3 H168037 4.902 6.832 10.625 -1.1018 0.6108 -0.4988 +52658TIP3 H268038 4.908 6.939 10.518 1.0372 -0.6988 -1.7492 +52659TIP3 OH268039 10.462 1.008 7.126 0.4252 -0.0100 -0.1023 +52659TIP3 H168040 10.409 1.085 7.109 -2.3172 -1.8025 -0.3085 +52659TIP3 H268041 10.532 1.039 7.184 0.7995 3.0265 -1.9602 +52660TIP3 OH268042 5.271 0.238 11.825 0.1523 0.4712 -0.2533 +52660TIP3 H168043 5.347 0.295 11.810 0.7277 0.0662 0.9969 +52660TIP3 H268044 5.302 0.151 11.801 -0.4569 0.5253 -1.3225 +52661TIP3 OH268045 6.254 9.921 12.015 -0.1200 0.2723 -0.3963 +52661TIP3 H168046 6.272 9.977 11.940 -1.5148 -0.1302 -1.0621 +52661TIP3 H268047 6.160 9.931 12.031 -0.3431 -1.5536 -0.2845 +52662TIP3 OH268048 6.982 9.962 10.544 -0.3443 0.4855 -0.6139 +52662TIP3 H168049 7.029 10.030 10.591 1.2936 -1.9062 1.5025 +52662TIP3 H268050 7.003 9.976 10.452 0.8049 2.1811 -0.1265 +52663TIP3 OH268051 0.103 10.322 8.453 -0.4894 -0.3172 0.2231 +52663TIP3 H168052 0.142 10.262 8.517 0.6480 0.6360 0.4594 +52663TIP3 H268053 0.010 10.323 8.474 -0.0637 0.4627 2.3048 +52664TIP3 OH268054 0.504 2.079 8.410 0.6660 0.5424 -0.0525 +52664TIP3 H168055 0.497 2.164 8.366 0.3904 -0.3468 -1.8328 +52664TIP3 H268056 0.581 2.039 8.370 0.0787 -0.5268 -0.1343 +52665TIP3 OH268057 9.710 10.152 7.052 0.2376 -0.0065 0.0411 +52665TIP3 H168058 9.740 10.134 6.963 -0.2497 -0.1963 -0.0874 +52665TIP3 H268059 9.790 10.151 7.105 0.7866 1.9571 -0.6710 +52666TIP3 OH268060 9.864 7.548 12.481 -0.1401 0.6430 0.1102 +52666TIP3 H168061 9.788 7.539 12.539 -0.3177 3.6808 0.5237 +52666TIP3 H268062 9.938 7.513 12.533 -0.9956 -1.0975 0.2227 +52667TIP3 OH268063 4.255 3.724 9.759 0.3933 0.3250 0.4699 +52667TIP3 H168064 4.191 3.713 9.688 -0.2468 2.7578 0.5901 +52667TIP3 H268065 4.223 3.668 9.829 -1.7518 1.5988 0.5785 +52668TIP3 OH268066 1.197 2.352 7.966 -0.2676 0.0324 0.1499 +52668TIP3 H168067 1.158 2.331 8.051 -2.0624 -1.6256 -0.9956 +52668TIP3 H268068 1.247 2.274 7.943 0.5199 0.6232 -0.1831 +52669TIP3 OH268069 3.002 1.548 13.674 -0.0456 -0.5006 0.6165 +52669TIP3 H168070 3.041 1.619 13.622 -2.0283 1.0418 1.1293 +52669TIP3 H268071 2.972 1.590 13.754 -0.2651 -2.1732 1.4578 +52670TIP3 OH268072 9.726 4.203 14.255 0.3589 -0.1600 0.4304 +52670TIP3 H168073 9.646 4.217 14.306 0.9100 0.0865 1.2550 +52670TIP3 H268074 9.708 4.125 14.202 -0.9282 0.7271 -0.4749 +52671TIP3 OH268075 9.630 1.546 9.618 -0.2384 0.1416 0.0854 +52671TIP3 H168076 9.672 1.482 9.559 -0.3013 1.2033 -1.1476 +52671TIP3 H268077 9.634 1.629 9.570 1.4179 1.4836 2.3492 +52672TIP3 OH268078 4.429 5.364 12.832 0.0586 -0.2301 0.5773 +52672TIP3 H168079 4.479 5.434 12.873 1.2851 -0.1457 -1.0074 +52672TIP3 H268080 4.425 5.387 12.739 -0.4141 -1.7248 0.1932 +52673TIP3 OH268081 5.526 4.348 7.653 0.4006 -0.4158 -0.1481 +52673TIP3 H168082 5.560 4.371 7.740 1.3251 -1.6373 -0.1592 +52673TIP3 H268083 5.435 4.379 7.654 0.1098 -1.1887 1.6037 +52674TIP3 OH268084 7.672 9.887 8.640 0.0484 0.1642 0.8418 +52674TIP3 H168085 7.756 9.891 8.687 0.7183 -1.4211 -0.1418 +52674TIP3 H268086 7.684 9.947 8.566 0.2438 0.1218 0.8369 +52675TIP3 OH268087 11.515 8.073 14.954 -0.1915 -0.1136 -0.5631 +52675TIP3 H168088 11.457 7.997 14.955 -1.4246 0.7949 -0.5528 +52675TIP3 H268089 11.581 8.054 15.021 -1.0992 -0.7138 0.1849 +52676TIP3 OH268090 7.179 0.118 13.384 0.7030 -0.1109 0.1562 +52676TIP3 H168091 7.225 0.191 13.344 -2.1947 1.0205 -1.4026 +52676TIP3 H268092 7.184 0.048 13.320 0.9744 -0.2778 0.3593 +52677TIP3 OH268093 10.432 0.060 14.696 0.0048 0.2599 -0.4641 +52677TIP3 H168094 10.405 0.152 14.707 1.2559 0.6895 -0.7882 +52677TIP3 H268095 10.401 0.036 14.609 1.2377 0.9889 -1.1421 +52678TIP3 OH268096 9.563 5.412 11.377 -0.4691 0.1827 0.0209 +52678TIP3 H168097 9.574 5.322 11.410 1.0309 0.8263 1.4511 +52678TIP3 H268098 9.574 5.404 11.282 -0.2219 -1.1344 0.1323 +52679TIP3 OH268099 0.501 11.350 9.767 0.5005 0.0861 -0.0471 +52679TIP3 H168100 0.538 11.416 9.709 -0.7580 0.0852 -0.9035 +52679TIP3 H268101 0.465 11.399 9.840 2.5216 0.0532 1.0246 +52680TIP3 OH268102 1.853 7.753 15.038 -0.3793 -0.1268 0.0031 +52680TIP3 H168103 1.823 7.841 15.017 1.5678 0.5943 0.0332 +52680TIP3 H268104 1.944 7.751 15.009 -0.0026 -1.7217 1.1510 +52681TIP3 OH268105 8.686 4.916 9.531 0.0134 -0.3756 -0.3483 +52681TIP3 H168106 8.648 4.914 9.443 -1.1552 2.4591 -0.0076 +52681TIP3 H268107 8.625 4.865 9.585 -1.3574 1.0023 -0.5321 +52682TIP3 OH268108 3.890 3.900 12.631 0.3084 -0.0862 0.3742 +52682TIP3 H168109 3.818 3.837 12.642 0.8117 -0.7811 -0.1646 +52682TIP3 H268110 3.965 3.846 12.606 0.6425 0.7828 -0.5613 +52683TIP3 OH268111 11.229 5.770 14.303 -0.1482 0.1748 -0.3456 +52683TIP3 H168112 11.322 5.793 14.296 -0.5461 1.7178 -0.7546 +52683TIP3 H268113 11.210 5.779 14.396 0.8747 -3.4527 0.3906 +52684TIP3 OH268114 10.866 1.081 7.668 -0.0780 0.3619 -0.4228 +52684TIP3 H168115 10.929 1.147 7.697 -0.0068 0.2445 -0.3153 +52684TIP3 H268116 10.885 1.069 7.575 0.2579 0.0994 -0.3207 +52685TIP3 OH268117 6.978 10.735 12.503 -0.0882 -0.0155 -0.5244 +52685TIP3 H168118 6.972 10.672 12.575 1.4159 1.7670 1.3049 +52685TIP3 H268119 6.888 10.761 12.487 -0.4001 0.4904 1.6867 +52686TIP3 OH268120 10.200 10.590 9.605 -0.1365 0.1579 -0.2239 +52686TIP3 H168121 10.111 10.569 9.633 -0.4409 0.3371 -1.0046 +52686TIP3 H268122 10.230 10.657 9.666 -0.0307 -0.8336 0.8481 +52687TIP3 OH268123 10.292 0.166 11.377 -0.2563 -0.3462 0.4275 +52687TIP3 H168124 10.365 0.111 11.405 -0.4303 0.1981 2.0814 +52687TIP3 H268125 10.224 0.104 11.351 1.0369 -0.8581 -1.9469 +52688TIP3 OH268126 2.068 6.169 7.844 0.1369 -0.1466 0.0199 +52688TIP3 H168127 2.129 6.195 7.774 -1.2187 1.5488 -0.5732 +52688TIP3 H268128 2.057 6.247 7.897 -1.2497 -0.5252 0.3278 +52689TIP3 OH268129 8.783 2.562 11.696 0.1508 -0.4544 -0.4765 +52689TIP3 H168130 8.786 2.621 11.772 1.0707 -0.5460 -0.4361 +52689TIP3 H268131 8.690 2.550 11.680 -0.0822 1.6017 -0.9460 +52690TIP3 OH268132 7.018 7.569 12.590 -0.8172 0.6928 0.2280 +52690TIP3 H168133 7.063 7.615 12.660 1.6730 -1.6543 0.3461 +52690TIP3 H268134 6.983 7.490 12.631 0.1057 -0.3973 -0.9995 +52691TIP3 OH268135 9.915 8.912 9.488 -0.7507 -0.3121 -0.2232 +52691TIP3 H168136 9.869 8.953 9.414 1.8760 0.6822 -1.4149 +52691TIP3 H268137 9.929 8.983 9.550 -0.4030 -0.5009 -0.0870 +52692TIP3 OH268138 10.774 5.939 14.515 -0.0368 1.0417 0.2066 +52692TIP3 H168139 10.844 5.887 14.553 0.8284 2.8628 1.2571 +52692TIP3 H268140 10.756 5.898 14.430 -0.4000 -1.7460 1.5386 +52693TIP3 OH268141 2.485 3.609 13.633 0.0980 0.4256 -0.1133 +52693TIP3 H168142 2.428 3.600 13.557 -1.3426 1.1814 0.8396 +52693TIP3 H268143 2.505 3.702 13.638 0.3055 0.3604 0.3478 +52694TIP3 OH268144 3.095 8.439 12.394 -0.1297 -0.3861 -0.0792 +52694TIP3 H168145 3.013 8.425 12.346 -0.2161 2.1680 -0.7917 +52694TIP3 H268146 3.129 8.521 12.360 0.3392 1.0867 3.5541 +52695TIP3 OH268147 8.388 0.474 13.867 -0.2231 0.1797 -0.1257 +52695TIP3 H168148 8.435 0.542 13.817 -0.6548 -0.5844 -1.6396 +52695TIP3 H268149 8.456 0.411 13.892 -0.1059 0.2046 -0.3761 +52696TIP3 OH268150 2.511 0.996 13.174 -0.4828 -0.2695 0.2409 +52696TIP3 H168151 2.556 1.073 13.140 -1.7633 0.4092 0.0120 +52696TIP3 H268152 2.439 0.981 13.112 -0.6805 -1.2156 0.6821 +52697TIP3 OH268153 3.482 6.258 8.171 -0.3260 0.5084 0.0844 +52697TIP3 H168154 3.409 6.315 8.195 0.4971 1.3711 0.6260 +52697TIP3 H268155 3.532 6.248 8.252 0.0252 -0.2803 -0.2182 +52698TIP3 OH268156 0.342 9.483 10.989 -0.2889 -0.0035 0.2544 +52698TIP3 H168157 0.247 9.470 10.996 -0.4115 -0.1329 -1.3083 +52698TIP3 H268158 0.360 9.475 10.895 1.0949 1.2630 0.3844 +52699TIP3 OH268159 11.051 11.366 12.729 0.5121 -0.1298 -0.0924 +52699TIP3 H168160 11.034 11.421 12.652 1.8465 -1.2487 -1.2430 +52699TIP3 H268161 11.126 11.407 12.772 -0.0145 0.2979 0.4247 +52700TIP3 OH268162 5.267 7.967 10.194 0.1649 0.6876 0.0401 +52700TIP3 H168163 5.266 7.920 10.110 1.4109 0.3609 0.1845 +52700TIP3 H268164 5.240 7.901 10.258 0.8308 0.4531 0.0950 +52701TIP3 OH268165 8.812 1.731 10.906 -0.1898 0.5227 -0.0099 +52701TIP3 H168166 8.851 1.664 10.849 -0.0035 -0.2191 0.9629 +52701TIP3 H268167 8.724 1.743 10.871 0.0512 0.3573 -0.6910 +52702TIP3 OH268168 7.111 1.601 12.128 -0.1338 -0.2077 -0.2503 +52702TIP3 H168169 7.135 1.645 12.046 1.0511 0.0647 0.2127 +52702TIP3 H268170 7.016 1.609 12.133 -0.0511 1.5482 -0.6333 +52703TIP3 OH268171 9.937 3.169 8.214 0.0521 0.5820 -0.1440 +52703TIP3 H168172 9.892 3.089 8.191 -2.5083 1.4661 1.3654 +52703TIP3 H268173 9.941 3.220 8.133 3.0670 -1.5060 -1.5035 +52704TIP3 OH268174 0.112 10.623 12.618 0.0904 -0.0245 -0.0417 +52704TIP3 H168175 0.052 10.697 12.622 0.6611 0.4490 0.0263 +52704TIP3 H268176 0.127 10.609 12.524 2.0865 1.7303 -0.0586 +52705TIP3 OH268177 7.226 3.757 11.921 -0.0355 0.0992 0.3297 +52705TIP3 H168178 7.159 3.820 11.949 -0.4123 0.8568 -2.0033 +52705TIP3 H268179 7.275 3.737 12.000 -1.5137 1.3928 1.6431 +52706TIP3 OH268180 1.653 10.567 9.414 -0.0753 0.0340 -0.4677 +52706TIP3 H168181 1.652 10.652 9.458 0.0702 0.1289 -0.6502 +52706TIP3 H268182 1.561 10.541 9.412 -0.2804 0.7617 -1.5217 +52707TIP3 OH268183 7.742 2.484 11.792 0.0507 -0.1726 0.1855 +52707TIP3 H168184 7.755 2.449 11.704 0.6105 0.1647 0.1303 +52707TIP3 H268185 7.721 2.407 11.845 0.2871 -0.4545 -0.1234 +52708TIP3 OH268186 11.518 1.894 10.257 0.1468 0.6768 -0.1883 +52708TIP3 H168187 11.454 1.950 10.212 -0.5122 1.2727 1.4137 +52708TIP3 H268188 11.528 1.935 10.343 0.5411 -1.0311 0.6029 +52709TIP3 OH268189 10.230 6.498 10.071 -0.4237 -0.5931 0.0075 +52709TIP3 H168190 10.149 6.450 10.058 -1.3208 0.5955 0.9938 +52709TIP3 H268191 10.209 6.588 10.048 0.9908 -0.4814 -0.9935 +52710TIP3 OH268192 3.203 5.164 12.774 -0.8363 0.3497 -0.0821 +52710TIP3 H168193 3.294 5.188 12.791 -1.0684 0.9446 0.3191 +52710TIP3 H268194 3.208 5.071 12.751 0.1072 0.8156 -2.0032 +52711TIP3 OH268195 4.431 4.854 8.641 0.2299 0.2466 -0.0519 +52711TIP3 H168196 4.470 4.891 8.562 1.8047 1.7650 1.3408 +52711TIP3 H268197 4.501 4.799 8.679 0.0282 0.6861 1.0029 +52712TIP3 OH268198 8.325 7.507 8.456 -0.0636 -0.2577 -0.0038 +52712TIP3 H168199 8.411 7.473 8.483 0.4853 1.2574 0.2551 +52712TIP3 H268200 8.311 7.469 8.369 0.7325 -0.7586 0.0737 +52713TIP3 OH268201 10.225 5.351 13.602 0.2989 -0.0264 -0.0305 +52713TIP3 H168202 10.240 5.360 13.695 0.9674 0.1624 -0.1546 +52713TIP3 H268203 10.129 5.351 13.593 0.2374 1.0945 0.5307 +52714TIP3 OH268204 4.365 1.073 14.900 0.0445 0.2215 0.8589 +52714TIP3 H168205 4.372 0.984 14.864 -1.5596 -0.4354 2.0333 +52714TIP3 H268206 4.450 1.089 14.940 0.3594 -0.8052 0.6338 +52715TIP3 OH268207 4.027 0.457 9.801 0.0025 -0.0543 -0.1838 +52715TIP3 H168208 3.986 0.464 9.715 0.8184 0.1109 -0.5684 +52715TIP3 H268209 3.956 0.475 9.863 -0.3783 0.8128 -0.8478 +52716TIP3 OH268210 2.605 9.081 11.196 -0.5576 0.6511 -0.2096 +52716TIP3 H168211 2.589 9.133 11.275 1.3237 1.2545 -0.1640 +52716TIP3 H268212 2.694 9.106 11.169 0.7843 -3.0066 0.2059 +52717TIP3 OH268213 4.739 7.587 11.153 -0.0752 0.0037 -0.1965 +52717TIP3 H168214 4.699 7.625 11.074 -0.3208 0.6683 0.2427 +52717TIP3 H268215 4.814 7.643 11.171 1.4987 -1.5964 -1.3843 +52718TIP3 OH268216 4.583 0.617 8.558 0.9577 -0.4669 0.1074 +52718TIP3 H168217 4.635 0.654 8.629 1.7108 -0.7336 -0.2917 +52718TIP3 H268218 4.622 0.531 8.541 0.2170 -0.7863 -0.0238 +52719TIP3 OH268219 7.949 8.687 9.244 -0.2004 -0.2664 -0.2435 +52719TIP3 H168220 7.880 8.732 9.292 -1.0254 -0.4496 -1.2088 +52719TIP3 H268221 7.923 8.695 9.152 0.2384 -1.6871 -0.5198 +52720TIP3 OH268222 8.435 3.581 12.588 0.4425 -0.0739 -0.1902 +52720TIP3 H168223 8.343 3.563 12.608 0.8853 -0.3615 1.9224 +52720TIP3 H268224 8.480 3.501 12.612 1.4407 0.7151 0.6509 +52721TIP3 OH268225 5.872 7.291 11.730 0.0446 0.0386 0.2560 +52721TIP3 H168226 5.963 7.285 11.701 -0.5736 0.2466 -1.9043 +52721TIP3 H268227 5.827 7.223 11.680 -1.2670 1.0093 0.0678 +52722TIP3 OH268228 1.391 11.230 13.255 0.8697 0.7218 0.0345 +52722TIP3 H168229 1.437 11.201 13.176 -0.7974 0.4621 -0.8776 +52722TIP3 H268230 1.326 11.293 13.223 3.3412 4.5276 1.7386 +52723TIP3 OH268231 8.579 8.038 13.020 -0.1990 0.1637 0.4800 +52723TIP3 H168232 8.617 7.990 12.946 0.3902 1.3101 0.0093 +52723TIP3 H268233 8.558 7.970 13.084 0.6938 -0.7202 -0.1193 +52724TIP3 OH268234 10.194 3.267 15.068 0.1575 0.0601 0.2356 +52724TIP3 H168235 10.098 3.263 15.066 0.1927 -0.9208 0.2583 +52724TIP3 H268236 10.213 3.357 15.094 -0.7483 0.6692 -1.0817 +52725TIP3 OH268237 2.892 8.980 14.363 0.5254 -0.0848 -0.1578 +52725TIP3 H168238 2.873 8.886 14.363 2.7497 -0.6316 -2.2882 +52725TIP3 H268239 2.963 8.990 14.426 0.6447 0.1074 -0.3252 +52726TIP3 OH268240 3.090 9.183 10.917 -0.4330 0.5164 -0.4006 +52726TIP3 H168241 3.146 9.140 10.852 1.1341 0.5270 0.8847 +52726TIP3 H268242 3.144 9.254 10.951 -1.5398 1.0360 0.3266 +52727TIP3 OH268243 1.947 5.334 11.901 -0.1781 0.5358 0.4195 +52727TIP3 H168244 1.902 5.332 11.986 0.1767 -0.1400 0.5949 +52727TIP3 H268245 1.928 5.249 11.862 -1.5744 1.3802 -0.8374 +52728TIP3 OH268246 2.866 9.443 14.224 0.3979 0.5060 0.0735 +52728TIP3 H168247 2.892 9.534 14.211 1.9256 0.0257 -0.4841 +52728TIP3 H268248 2.770 9.445 14.223 0.3695 1.8146 -2.3332 +52729TIP3 OH268249 0.987 5.934 13.924 -0.1932 -0.3936 0.4914 +52729TIP3 H168250 0.973 5.844 13.895 0.2478 -0.7483 1.3479 +52729TIP3 H268251 1.079 5.951 13.905 -0.5975 0.3904 -0.9784 +52730TIP3 OH268252 9.570 10.025 7.610 -0.8142 0.1436 0.4526 +52730TIP3 H168253 9.582 9.954 7.547 2.4871 0.6470 0.3402 +52730TIP3 H268254 9.552 9.981 7.693 -1.4483 -0.6724 -0.0962 +52731TIP3 OH268255 1.331 2.565 8.162 -0.2000 0.5021 0.2513 +52731TIP3 H168256 1.393 2.622 8.209 -0.6692 1.2708 -0.0312 +52731TIP3 H268257 1.271 2.535 8.230 -0.8486 1.5731 0.1805 +52732TIP3 OH268258 2.774 10.586 10.285 -0.0604 -0.5229 -0.1010 +52732TIP3 H168259 2.723 10.663 10.309 1.7522 0.7007 0.0057 +52732TIP3 H268260 2.829 10.569 10.361 1.4806 -0.2335 -1.0956 +52733TIP3 OH268261 10.059 7.324 13.885 -0.0489 0.4042 -0.0747 +52733TIP3 H168262 10.070 7.406 13.838 -0.0404 0.3661 -0.1382 +52733TIP3 H268263 9.973 7.333 13.928 0.3158 0.7827 0.5883 +52734TIP3 OH268264 8.207 6.392 11.490 -0.2022 0.4096 -0.0297 +52734TIP3 H168265 8.160 6.326 11.541 0.0847 0.2532 0.0372 +52734TIP3 H268266 8.298 6.363 11.492 0.3633 2.0844 2.0234 +52735TIP3 OH268267 9.037 2.721 8.064 -0.0223 0.1973 0.2627 +52735TIP3 H168268 9.122 2.740 8.105 -0.2893 3.2259 -0.3541 +52735TIP3 H268269 9.059 2.665 7.989 1.6521 1.8022 -0.5411 +52736TIP3 OH268270 3.407 10.345 10.331 -0.1348 1.0087 0.0310 +52736TIP3 H168271 3.470 10.286 10.371 0.1931 2.5854 2.0414 +52736TIP3 H268272 3.325 10.328 10.377 -0.2764 1.4172 -0.0629 +52737TIP3 OH268273 7.755 10.477 14.142 -0.0328 -0.4104 0.1756 +52737TIP3 H168274 7.837 10.430 14.154 0.4447 0.4287 0.2577 +52737TIP3 H268275 7.713 10.432 14.069 0.6074 -0.7107 -0.0183 +52738TIP3 OH268276 2.333 11.124 13.032 0.0222 0.8160 -0.3283 +52738TIP3 H168277 2.410 11.152 13.081 -0.3621 2.9375 -0.8187 +52738TIP3 H268278 2.272 11.091 13.099 1.3500 -1.0313 0.0431 +52739TIP3 OH268279 1.555 0.799 10.128 -0.1111 -0.4810 0.2363 +52739TIP3 H168280 1.492 0.772 10.195 0.0508 1.2669 1.1454 +52739TIP3 H268281 1.641 0.784 10.168 0.0446 -1.3606 -0.3927 +52740TIP3 OH268282 8.768 4.898 7.570 0.2123 0.0215 -0.2833 +52740TIP3 H168283 8.722 4.981 7.553 0.8955 -0.1268 -3.3828 +52740TIP3 H268284 8.853 4.909 7.529 0.9972 -1.6336 0.8062 +52741TIP3 OH268285 10.529 4.362 9.892 -0.8169 0.1408 -0.2832 +52741TIP3 H168286 10.535 4.269 9.869 -0.0640 -0.0643 0.6643 +52741TIP3 H268287 10.595 4.374 9.960 -1.1004 1.3154 -0.1916 +52742TIP3 OH268288 5.439 3.408 13.996 1.3180 -0.2596 -0.4662 +52742TIP3 H168289 5.432 3.438 14.087 3.0816 -1.3088 0.0718 +52742TIP3 H268290 5.462 3.486 13.947 -0.1861 0.4309 -0.1338 +52743TIP3 OH268291 5.962 5.876 14.488 0.3241 0.4256 -0.1875 +52743TIP3 H168292 5.977 5.879 14.394 0.0112 1.3815 -0.2185 +52743TIP3 H268293 5.997 5.959 14.521 1.9660 -0.6127 0.7952 +52744TIP3 OH268294 3.300 6.498 12.131 -0.7077 0.3661 -0.4228 +52744TIP3 H168295 3.241 6.462 12.196 -0.4664 0.0091 -0.3987 +52744TIP3 H268296 3.287 6.443 12.053 0.0736 -0.1453 -0.2081 +52745TIP3 OH268297 9.386 5.600 13.911 -0.0926 0.2133 -0.8937 +52745TIP3 H168298 9.392 5.695 13.914 0.4552 0.1607 -0.0454 +52745TIP3 H268299 9.477 5.570 13.911 -0.2632 -0.3383 0.2000 +52746TIP3 OH268300 7.339 9.140 10.519 -0.0062 0.2782 0.1171 +52746TIP3 H168301 7.371 9.065 10.570 0.0624 -0.8078 -1.4382 +52746TIP3 H268302 7.263 9.107 10.472 -0.8240 1.6096 0.4475 +52747TIP3 OH268303 4.282 5.739 12.793 0.1549 -0.0089 0.4675 +52747TIP3 H168304 4.273 5.831 12.821 -0.1918 0.9804 -2.5147 +52747TIP3 H268305 4.330 5.744 12.711 -0.5942 -2.4424 -0.2059 +52748TIP3 OH268306 3.194 1.702 8.747 0.6704 -0.4674 -0.4819 +52748TIP3 H168307 3.112 1.653 8.743 0.1372 0.4307 -0.8111 +52748TIP3 H268308 3.257 1.639 8.781 0.2446 -1.6996 -1.8493 +52749TIP3 OH268309 5.505 8.848 9.016 0.2861 0.5082 -0.0508 +52749TIP3 H168310 5.523 8.813 9.104 -0.5071 -0.7255 -0.3469 +52749TIP3 H268311 5.535 8.780 8.957 0.8259 1.3389 -0.7548 +52750TIP3 OH268312 8.990 6.635 9.948 0.0197 -0.1193 -0.4266 +52750TIP3 H168313 9.065 6.601 9.998 0.4348 -0.7035 -1.4298 +52750TIP3 H268314 8.995 6.730 9.960 -0.1511 -0.2634 0.9976 +52751TIP3 OH268315 6.673 8.724 13.795 0.2637 0.0234 -0.2119 +52751TIP3 H168316 6.706 8.800 13.747 2.8098 -0.6015 0.4476 +52751TIP3 H268317 6.685 8.650 13.735 -0.7023 -0.1407 -0.2350 +52752TIP3 OH268318 1.317 2.421 15.110 0.0402 -0.2797 0.2651 +52752TIP3 H168319 1.246 2.367 15.075 0.2014 0.5913 -1.5235 +52752TIP3 H268320 1.314 2.501 15.057 1.1272 0.5959 1.4616 +52753TIP3 OH268321 10.492 10.528 12.599 0.2023 0.1335 -0.5798 +52753TIP3 H168322 10.492 10.434 12.615 -1.9803 0.2067 0.2350 +52753TIP3 H268323 10.560 10.542 12.534 1.3446 -1.8405 0.1333 +52754TIP3 OH268324 4.684 7.078 9.895 -0.0350 -0.3374 0.6236 +52754TIP3 H168325 4.666 7.151 9.953 0.0403 3.2059 -3.3341 +52754TIP3 H268326 4.604 7.068 9.844 0.4533 -2.1207 0.1393 +52755TIP3 OH268327 7.767 8.274 10.018 0.7930 0.4376 0.0239 +52755TIP3 H168328 7.763 8.184 10.051 -1.3037 0.0609 -1.0825 +52755TIP3 H268329 7.733 8.269 9.928 0.3902 2.3621 0.0132 +52756TIP3 OH268330 5.927 2.625 12.448 0.1095 -0.2357 0.6290 +52756TIP3 H168331 5.849 2.632 12.394 -0.0146 0.6590 0.8981 +52756TIP3 H268332 5.992 2.584 12.391 0.6890 2.6922 -1.0619 +52757TIP3 OH268333 9.394 4.841 7.347 -0.4060 0.4321 0.2050 +52757TIP3 H168334 9.442 4.874 7.422 2.2281 0.9308 -1.5734 +52757TIP3 H268335 9.459 4.795 7.294 -2.4500 -1.1843 -1.0953 +52758TIP3 OH268336 5.046 8.903 12.090 -0.3483 -0.6133 -0.5051 +52758TIP3 H168337 4.995 8.831 12.126 2.2114 -2.3222 -0.0146 +52758TIP3 H268338 5.024 8.904 11.996 -2.1827 -0.4221 -0.1015 +52759TIP3 OH268339 0.812 2.255 14.055 -0.4421 -0.3144 0.4219 +52759TIP3 H168340 0.840 2.166 14.033 -0.6231 0.0345 -1.3441 +52759TIP3 H268341 0.716 2.250 14.054 -0.4519 -0.0504 0.1074 +52760TIP3 OH268342 5.924 1.831 13.801 0.5374 0.1754 -0.6682 +52760TIP3 H168343 5.893 1.899 13.742 0.3544 0.8920 0.2358 +52760TIP3 H268344 5.854 1.823 13.867 0.3956 -1.1199 -0.9423 +52761TIP3 OH268345 3.964 3.959 13.851 -0.1657 0.3199 0.0670 +52761TIP3 H168346 3.980 4.017 13.777 2.6695 -1.7459 -1.1265 +52761TIP3 H268347 3.880 3.917 13.831 0.4430 -0.0479 -1.9308 +52762TIP3 OH268348 9.524 3.919 12.042 -0.7343 0.3260 0.2584 +52762TIP3 H168349 9.463 3.975 12.090 -0.2472 2.2488 -1.2394 +52762TIP3 H268350 9.598 3.976 12.021 0.9284 -1.5459 0.7333 +52763TIP3 OH268351 0.045 8.931 12.330 -0.2145 -0.5072 -0.3487 +52763TIP3 H168352 0.042 8.883 12.248 -0.3992 0.8973 -1.2065 +52763TIP3 H268353 -0.000 9.014 12.311 0.2998 0.1143 0.9798 +52764TIP3 OH268354 10.018 8.472 14.124 0.0855 0.5370 0.1688 +52764TIP3 H168355 9.988 8.424 14.201 -0.9774 1.2442 0.2209 +52764TIP3 H268356 10.079 8.538 14.160 1.0722 -0.3477 0.1640 +52765TIP3 OH268357 1.519 1.417 8.239 0.6822 -0.0363 0.1967 +52765TIP3 H168358 1.444 1.385 8.288 0.4800 -0.2851 -0.2663 +52765TIP3 H268359 1.544 1.344 8.183 0.6848 0.3572 -0.3276 +52766TIP3 OH268360 10.126 1.390 11.347 -0.5008 0.0032 0.5253 +52766TIP3 H168361 10.097 1.479 11.327 -0.3675 -0.4027 -1.7040 +52766TIP3 H268362 10.216 1.386 11.314 0.6171 -0.0876 3.3471 +52767TIP3 OH268363 0.138 6.464 10.734 -0.3793 -0.0371 0.1304 +52767TIP3 H168364 0.199 6.509 10.677 -2.3613 0.7700 -1.4884 +52767TIP3 H268365 0.094 6.534 10.782 -0.2104 -0.5851 1.1133 +52768TIP3 OH268366 1.239 5.017 11.060 -0.2138 0.4315 -0.4272 +52768TIP3 H168367 1.239 4.979 11.148 0.9817 -2.8064 -1.6652 +52768TIP3 H268368 1.155 4.991 11.023 -0.1036 0.5295 -0.7464 +52769TIP3 OH268369 2.109 0.035 9.548 -0.1424 -0.2678 -0.2170 +52769TIP3 H168370 2.073 0.097 9.484 1.8249 1.9219 0.6601 +52769TIP3 H268371 2.062 0.055 9.629 -0.3826 -0.8199 -0.2163 +52770TIP3 OH268372 9.389 9.946 9.365 -0.3426 -0.0491 0.2991 +52770TIP3 H168373 9.436 10.029 9.367 -1.3531 0.6266 -1.6012 +52770TIP3 H268374 9.427 9.900 9.289 -2.4753 0.4003 -1.1191 +52771TIP3 OH268375 4.568 7.522 13.071 -0.4299 -0.3127 -0.7309 +52771TIP3 H168376 4.545 7.439 13.113 -0.4388 0.0756 0.0430 +52771TIP3 H268377 4.643 7.554 13.120 0.1355 -0.2917 -1.5959 +52772TIP3 OH268378 9.638 8.407 13.901 0.4049 -0.0787 0.1032 +52772TIP3 H168379 9.717 8.458 13.922 0.5688 1.1565 -3.0245 +52772TIP3 H268380 9.569 8.473 13.895 -0.4930 -0.9217 0.9127 +52773TIP3 OH268381 4.108 4.728 13.636 0.0457 0.5045 0.2328 +52773TIP3 H168382 4.198 4.716 13.605 0.3262 -0.3948 1.3347 +52773TIP3 H268383 4.067 4.641 13.627 0.0583 0.2755 2.0482 +52774TIP3 OH268384 3.280 11.580 11.829 0.4240 -0.3826 0.0470 +52774TIP3 H168385 3.266 11.494 11.868 -1.9824 -0.0233 0.1136 +52774TIP3 H268386 3.243 11.573 11.741 -1.1227 0.9469 0.5527 +52775TIP3 OH268387 1.509 10.835 9.207 -0.2496 0.5749 -0.8302 +52775TIP3 H168388 1.414 10.823 9.203 -0.0282 -1.6340 -0.8367 +52775TIP3 H268389 1.529 10.838 9.301 -0.2193 -0.0357 -0.8171 +52776TIP3 OH268390 9.072 1.021 13.406 -0.1879 0.4138 0.0390 +52776TIP3 H168391 9.076 1.093 13.343 0.5898 0.0693 -0.3196 +52776TIP3 H268392 9.150 1.032 13.460 0.0030 -0.2239 -0.1012 +52777TIP3 OH268393 5.417 10.565 13.914 -0.2039 0.1766 0.3084 +52777TIP3 H168394 5.345 10.506 13.894 0.6691 -0.1238 -2.3132 +52777TIP3 H268395 5.378 10.652 13.913 -0.6319 -0.0189 -0.6463 +52778TIP3 OH268396 8.640 5.647 15.097 -0.4205 -0.3454 -0.3005 +52778TIP3 H168397 8.720 5.661 15.045 -0.8309 -2.2311 -1.5725 +52778TIP3 H268398 8.572 5.632 15.031 -1.2130 -1.6480 0.7680 +52779TIP3 OH268399 5.223 7.277 11.644 0.0252 -0.3457 -0.0317 +52779TIP3 H168400 5.194 7.228 11.567 -0.1270 -1.8189 0.9171 +52779TIP3 H268401 5.230 7.211 11.713 2.3618 0.5381 0.6641 +52780TIP3 OH268402 2.367 10.248 10.153 -0.5625 -0.0367 -0.0186 +52780TIP3 H168403 2.445 10.299 10.132 -0.6367 0.0501 -0.0857 +52780TIP3 H268404 2.386 10.160 10.119 -0.7987 0.1718 -0.7236 +52781TIP3 OH268405 7.047 9.284 9.379 -0.3396 0.5582 -0.1725 +52781TIP3 H168406 7.041 9.254 9.288 -0.4143 0.0488 -0.0011 +52781TIP3 H268407 6.966 9.255 9.420 0.8282 -1.6238 0.7484 +52782TIP3 OH268408 0.200 10.684 9.671 -0.4836 -0.3855 0.0804 +52782TIP3 H168409 0.244 10.733 9.741 -0.1047 -0.1556 -0.3153 +52782TIP3 H268410 0.153 10.750 9.621 -0.7688 -0.5529 0.1252 +52783TIP3 OH268411 11.095 7.202 14.814 0.1531 0.1310 -0.2141 +52783TIP3 H168412 11.022 7.170 14.866 0.1834 2.4570 1.4306 +52783TIP3 H268413 11.172 7.162 14.854 -0.0039 0.1672 0.1285 +52784TIP3 OH268414 0.670 9.521 13.351 0.3212 0.3169 -0.4926 +52784TIP3 H168415 0.621 9.568 13.419 -1.2542 -1.0228 -0.6408 +52784TIP3 H268416 0.686 9.434 13.387 0.6416 0.0108 -1.3314 +52785TIP3 OH268417 5.029 10.323 10.859 -0.4892 -0.2395 -0.2033 +52785TIP3 H168418 5.093 10.254 10.876 0.1788 -0.0028 -1.5760 +52785TIP3 H268419 5.044 10.387 10.929 -1.2411 -1.5295 1.1849 +52786TIP3 OH268420 3.229 4.170 12.526 -0.4600 0.2862 -0.4230 +52786TIP3 H168421 3.314 4.128 12.538 -0.8452 -1.0699 -1.9823 +52786TIP3 H268422 3.238 4.221 12.445 -0.3847 2.2987 0.7804 +52787TIP3 OH268423 7.259 9.461 11.271 0.0676 0.0495 0.2099 +52787TIP3 H168424 7.311 9.396 11.318 0.7622 0.8646 0.5740 +52787TIP3 H268425 7.173 9.458 11.314 -0.1818 -1.2156 -0.3266 +52788TIP3 OH268426 4.551 1.260 13.904 -0.0234 -0.5520 -0.1961 +52788TIP3 H168427 4.609 1.184 13.911 -0.2404 -0.8569 -1.4109 +52788TIP3 H268428 4.593 1.317 13.840 -0.4248 -0.1691 -0.1271 +52789TIP3 OH268429 0.853 9.779 8.626 0.9014 0.8280 0.2335 +52789TIP3 H168430 0.931 9.738 8.664 0.7574 -0.6466 -0.9652 +52789TIP3 H268431 0.782 9.716 8.644 0.5245 0.8812 -0.9795 +52790TIP3 OH268432 6.910 10.514 9.373 -0.0038 -0.2240 -0.5619 +52790TIP3 H168433 6.974 10.493 9.305 0.9604 -0.4272 0.3701 +52790TIP3 H268434 6.939 10.598 9.408 -1.2759 0.5451 -1.2881 +52791TIP3 OH268435 3.929 4.172 12.402 0.5007 -0.1116 0.0615 +52791TIP3 H168436 3.905 4.084 12.373 0.2734 0.0887 -0.3770 +52791TIP3 H268437 3.978 4.209 12.328 0.2349 0.2752 0.0750 +52792TIP3 OH268438 0.039 10.043 12.093 -0.1074 -0.1228 0.0221 +52792TIP3 H168439 0.134 10.047 12.079 -0.1449 -0.2036 -0.2811 +52792TIP3 H268440 0.009 10.134 12.081 -0.1582 -0.2157 -0.6020 +52793TIP3 OH268441 8.191 2.676 8.010 0.0860 -0.0252 -0.3032 +52793TIP3 H168442 8.247 2.694 8.085 2.0306 -0.6495 -1.5119 +52793TIP3 H268443 8.249 2.686 7.934 -1.3213 -1.2248 -1.6093 +52794TIP3 OH268444 4.400 2.341 9.966 -0.4299 0.4913 -0.0597 +52794TIP3 H168445 4.467 2.328 10.033 -1.6764 -0.9463 0.9777 +52794TIP3 H268446 4.416 2.429 9.933 1.3818 0.5321 0.8049 +52795TIP3 OH268447 2.865 1.353 11.309 0.3102 -0.4431 0.0258 +52795TIP3 H168448 2.801 1.290 11.342 -0.1715 -0.0151 -0.0752 +52795TIP3 H268449 2.823 1.391 11.232 -0.2554 1.4021 1.1734 +52796TIP3 OH268450 6.903 1.349 7.923 -0.4631 0.0130 0.1574 +52796TIP3 H168451 6.992 1.315 7.918 -0.4137 0.3056 -2.1550 +52796TIP3 H268452 6.866 1.330 7.837 -2.2363 0.9795 0.6677 +52797TIP3 OH268453 -0.027 10.148 7.846 0.1655 -0.1013 0.2802 +52797TIP3 H168454 0.030 10.087 7.893 -0.2527 -0.4140 0.3955 +52797TIP3 H268455 0.019 10.166 7.765 1.2674 1.0487 1.1141 +52798TIP3 OH268456 8.668 11.355 10.339 -0.5061 -0.1787 -0.3572 +52798TIP3 H168457 8.672 11.350 10.244 -0.4425 -2.6604 -0.2750 +52798TIP3 H268458 8.740 11.414 10.363 -0.2896 0.1769 -1.8243 +52799TIP3 OH268459 10.416 2.752 12.610 -0.3444 -0.2444 -0.3237 +52799TIP3 H168460 10.409 2.845 12.632 -2.5965 -0.0723 -1.5063 +52799TIP3 H268461 10.461 2.751 12.526 -0.9932 -0.1460 -0.6794 +52800TIP3 OH268462 6.406 5.970 8.982 0.0542 -0.2681 0.2140 +52800TIP3 H168463 6.486 6.010 8.951 -0.2306 -1.1349 -1.8247 +52800TIP3 H268464 6.396 5.891 8.928 -0.9893 -1.4173 1.9662 +52801TIP3 OH268465 9.472 3.455 14.270 0.0377 0.2060 -0.1169 +52801TIP3 H168466 9.387 3.413 14.256 0.3506 -0.7917 0.8407 +52801TIP3 H268467 9.491 3.442 14.363 0.6310 1.6027 -0.0236 +52802TIP3 OH268468 7.088 3.135 12.137 -0.3368 0.4014 0.1463 +52802TIP3 H168469 7.115 3.170 12.222 1.0462 -0.2063 -0.0154 +52802TIP3 H268470 7.101 3.041 12.144 0.5152 0.4195 -0.9725 +52803TIP3 OH268471 3.647 10.588 11.394 0.0378 0.1977 0.4408 +52803TIP3 H168472 3.553 10.591 11.414 0.2209 0.4712 1.3186 +52803TIP3 H268473 3.689 10.617 11.475 0.8549 0.7766 -0.1845 +52804TIP3 OH268474 4.824 8.016 8.433 0.6574 0.9102 -0.6107 +52804TIP3 H168475 4.834 8.092 8.490 -0.8563 0.4226 0.3469 +52804TIP3 H268476 4.888 7.953 8.466 -0.1473 0.6611 0.5336 +52805TIP3 OH268477 0.427 5.160 9.135 -0.5228 -0.3773 0.7879 +52805TIP3 H168478 0.464 5.248 9.127 -0.1222 -0.5195 1.0287 +52805TIP3 H268479 0.480 5.106 9.077 -0.2420 -0.6148 1.2588 +52806TIP3 OH268480 3.344 5.095 11.999 -0.3141 0.4585 0.2763 +52806TIP3 H168481 3.311 5.180 11.969 -1.1816 -0.5589 -1.8603 +52806TIP3 H268482 3.435 5.113 12.024 0.1977 1.6484 -2.1437 +52807TIP3 OH268483 7.570 9.546 13.017 -0.4438 -0.2993 0.4830 +52807TIP3 H168484 7.561 9.635 12.983 1.3948 0.1633 1.0711 +52807TIP3 H268485 7.647 9.550 13.074 0.4492 -2.5417 -0.4453 +52808TIP3 OH268486 2.522 2.842 14.244 -0.2751 -0.4791 -0.3346 +52808TIP3 H168487 2.432 2.856 14.274 0.3162 0.6071 1.0806 +52808TIP3 H268488 2.516 2.843 14.149 -1.8276 -0.9681 -0.2776 +52809TIP3 OH268489 8.473 2.474 13.720 -0.6591 0.7552 -0.1898 +52809TIP3 H168490 8.446 2.522 13.798 -1.6455 -2.0146 1.3282 +52809TIP3 H268491 8.395 2.425 13.695 0.1204 0.3507 -1.9751 +52810TIP3 OH268492 5.035 6.393 12.534 -0.6850 -0.0969 0.0075 +52810TIP3 H168493 5.074 6.326 12.478 -0.3441 1.4916 -1.7643 +52810TIP3 H268494 5.030 6.352 12.620 1.7434 -1.5508 -0.4425 +52811TIP3 OH268495 4.281 5.205 9.227 0.2915 0.2238 0.4018 +52811TIP3 H168496 4.353 5.240 9.174 -0.7945 1.9876 0.0144 +52811TIP3 H268497 4.202 5.228 9.178 -0.7724 1.8759 2.7161 +52812TIP3 OH268498 10.930 1.727 13.402 0.0630 0.1294 -0.1549 +52812TIP3 H168499 11.011 1.768 13.432 0.3211 0.2946 -1.0520 +52812TIP3 H268500 10.896 1.681 13.479 0.7977 0.3906 0.3320 +52813TIP3 OH268501 3.581 9.396 11.151 -0.2934 0.3971 -0.4787 +52813TIP3 H168502 3.659 9.356 11.113 -0.7926 -1.6192 0.5060 +52813TIP3 H268503 3.591 9.385 11.246 -1.1934 1.2551 -0.2551 +52814TIP3 OH268504 5.889 0.864 12.552 -0.3522 0.0351 -0.2099 +52814TIP3 H168505 5.918 0.850 12.462 -0.6159 -0.4235 -0.2253 +52814TIP3 H268506 5.881 0.776 12.589 -1.2378 0.1650 -0.0583 +52815TIP3 OH268507 7.160 8.544 9.602 0.2225 0.1128 0.1387 +52815TIP3 H168508 7.170 8.536 9.507 1.7709 1.2500 0.1651 +52815TIP3 H268509 7.074 8.507 9.620 0.7947 -2.2159 -1.4144 +52816TIP3 OH268510 5.144 1.885 12.427 -0.4452 0.0012 -0.2833 +52816TIP3 H168511 5.208 1.891 12.499 0.8576 0.0913 -1.4059 +52816TIP3 H268512 5.122 1.976 12.407 -1.0689 -0.0364 0.2184 +52817TIP3 OH268513 3.113 1.929 10.653 -0.5161 -0.0238 0.4032 +52817TIP3 H168514 3.071 1.918 10.568 -1.6107 -1.0709 1.0615 +52817TIP3 H268515 3.113 1.842 10.692 1.6895 0.0460 0.7274 +52818TIP3 OH268516 4.929 0.717 12.243 0.1098 0.1595 -0.1151 +52818TIP3 H168517 4.911 0.774 12.168 1.3637 -0.6636 -1.0901 +52818TIP3 H268518 4.844 0.681 12.267 -0.1694 -0.4634 -1.9046 +52819TIP3 OH268519 10.472 5.792 14.611 0.1298 -0.3085 0.9892 +52819TIP3 H168520 10.418 5.723 14.650 -1.5847 1.2246 1.4655 +52819TIP3 H268521 10.509 5.752 14.532 0.6332 -2.3009 2.1649 +52820TIP3 OH268522 2.580 11.401 10.901 0.0424 -0.4663 -0.1711 +52820TIP3 H168523 2.614 11.442 10.981 -0.0734 2.0012 -1.2997 +52820TIP3 H268524 2.485 11.401 10.912 -0.0043 0.3176 -0.4554 +52821TIP3 OH268525 8.215 11.505 12.294 -0.0428 -0.7168 -0.3907 +52821TIP3 H168526 8.153 11.446 12.338 0.5713 0.2753 1.9967 +52821TIP3 H268527 8.161 11.558 12.236 -1.0028 -1.7632 -0.4858 +52822TIP3 OH268528 1.219 1.235 9.192 0.2907 0.2068 0.2748 +52822TIP3 H168529 1.127 1.260 9.198 -0.6828 -2.4305 -1.6205 +52822TIP3 H268530 1.232 1.172 9.263 0.5130 0.2209 0.2482 +52823TIP3 OH268531 2.459 2.700 11.760 0.2203 -0.0853 -0.4331 +52823TIP3 H168532 2.521 2.670 11.694 0.2966 -0.0889 -0.3612 +52823TIP3 H268533 2.402 2.762 11.715 -1.4256 -2.0352 -1.1850 +52824TIP3 OH268534 7.827 4.988 13.821 0.0247 0.6936 -0.2973 +52824TIP3 H168535 7.872 4.904 13.831 0.9811 1.0110 -1.7191 +52824TIP3 H268536 7.734 4.964 13.812 0.1149 -0.1000 0.7072 +52825TIP3 OH268537 11.140 3.492 15.269 0.1325 -0.1831 -0.1355 +52825TIP3 H168538 11.169 3.464 15.182 0.1945 2.9609 -1.2791 +52825TIP3 H268539 11.182 3.578 15.281 -0.7760 -0.0287 2.5470 +52826TIP3 OH268540 4.441 2.717 13.294 -0.1672 -0.1674 0.2410 +52826TIP3 H168541 4.416 2.759 13.212 -0.3538 -1.8758 -0.6243 +52826TIP3 H268542 4.436 2.787 13.359 2.1204 1.7879 -1.5272 +52827TIP3 OH268543 7.230 6.502 12.006 -0.2035 0.5440 -0.0481 +52827TIP3 H168544 7.247 6.535 12.094 -0.3219 0.8138 -0.1258 +52827TIP3 H268545 7.299 6.540 11.952 0.2597 -0.1523 0.0490 +52828TIP3 OH268546 6.524 10.721 8.885 0.4509 -0.1257 0.2588 +52828TIP3 H168547 6.533 10.810 8.852 -2.8939 -0.4160 -1.8163 +52828TIP3 H268548 6.520 10.731 8.980 0.9884 1.8042 0.1151 +52829TIP3 OH268549 0.372 3.319 13.679 0.0123 0.2896 0.3855 +52829TIP3 H168550 0.329 3.242 13.718 0.1172 0.1702 0.2668 +52829TIP3 H268551 0.355 3.390 13.741 1.1961 -0.1583 1.2692 +52830TIP3 OH268552 5.481 5.982 9.299 0.0715 -0.4359 0.0139 +52830TIP3 H168553 5.461 6.021 9.214 -0.0178 2.2435 1.1718 +52830TIP3 H268554 5.566 5.939 9.285 0.3318 0.4105 -1.3179 +52831TIP3 OH268555 6.353 1.373 7.322 0.0890 0.9892 0.3996 +52831TIP3 H168556 6.263 1.354 7.348 0.2549 1.5190 1.4019 +52831TIP3 H268557 6.393 1.287 7.311 -0.2523 0.7462 0.9937 +52832TIP3 OH268558 0.503 11.556 10.223 0.2060 0.1340 0.1490 +52832TIP3 H168559 0.578 11.610 10.198 0.8103 0.7807 2.9522 +52832TIP3 H268560 0.534 11.466 10.215 -0.4551 0.0961 -3.5093 +52833TIP3 OH268561 1.858 3.156 9.795 0.8517 -0.3536 0.1682 +52833TIP3 H168562 1.864 3.191 9.884 1.8757 -1.4816 0.5736 +52833TIP3 H268563 1.857 3.061 9.807 0.7603 -0.5103 -1.0101 +52834TIP3 OH268564 9.457 8.742 14.153 0.2702 0.0910 0.6694 +52834TIP3 H168565 9.373 8.708 14.186 0.0366 -0.2122 -0.1974 +52834TIP3 H268566 9.449 8.837 14.159 -0.2403 0.0726 0.3697 +52835TIP3 OH268567 7.899 9.233 8.469 -0.3793 0.4255 -0.3076 +52835TIP3 H168568 7.820 9.251 8.418 -2.4741 -0.9432 2.1464 +52835TIP3 H268569 7.923 9.143 8.445 -1.7782 -0.4802 1.4123 +52836TIP3 OH268570 1.003 10.442 10.581 -0.0796 -0.1582 -0.2283 +52836TIP3 H168571 0.983 10.360 10.626 1.2149 -0.6017 -0.4206 +52836TIP3 H268572 1.089 10.427 10.541 0.3752 1.4483 0.0937 +52837TIP3 OH268573 11.015 4.175 12.410 0.5242 -0.2478 -0.0032 +52837TIP3 H168574 11.046 4.264 12.391 1.4434 -0.5745 -0.0391 +52837TIP3 H268575 11.059 4.151 12.491 -1.1379 0.0155 1.0202 +52838TIP3 OH268576 3.845 2.719 12.676 0.1847 0.0139 -0.3664 +52838TIP3 H168577 3.906 2.695 12.745 0.7884 -0.0094 -0.8995 +52838TIP3 H268578 3.770 2.660 12.688 -1.1017 1.9949 2.1272 +52839TIP3 OH268579 1.348 3.913 9.758 -0.0580 0.3363 0.5181 +52839TIP3 H168580 1.305 3.962 9.828 1.0799 0.1806 1.3516 +52839TIP3 H268581 1.371 3.829 9.797 1.0706 0.4468 0.1412 +52840TIP3 OH268582 8.357 11.289 11.451 0.1512 0.3558 -0.2259 +52840TIP3 H168583 8.281 11.271 11.395 0.2301 -2.9895 0.5331 +52840TIP3 H268584 8.320 11.319 11.533 -0.2138 0.6244 -0.4835 +52841TIP3 OH268585 1.623 7.754 12.155 0.0089 -0.8656 0.2607 +52841TIP3 H168586 1.664 7.817 12.096 -0.1849 0.0470 1.0728 +52841TIP3 H268587 1.695 7.720 12.209 -0.2018 0.3609 1.3465 +52842TIP3 OH268588 2.060 9.385 9.806 -0.4718 -0.0426 -0.3266 +52842TIP3 H168589 2.136 9.418 9.854 0.1411 -0.0416 -1.2730 +52842TIP3 H268590 2.085 9.296 9.781 -0.7552 -0.0239 -0.6834 +52843TIP3 OH268591 0.985 6.256 14.628 -0.3498 0.0904 0.0795 +52843TIP3 H168592 1.021 6.339 14.598 -0.0252 0.0733 0.4249 +52843TIP3 H268593 0.897 6.278 14.659 -1.0428 -0.0296 -1.6590 +52844TIP3 OH268594 3.357 2.174 13.327 0.1312 -0.1899 0.5475 +52844TIP3 H168595 3.334 2.229 13.252 2.3774 0.0183 -0.0509 +52844TIP3 H268596 3.409 2.103 13.289 -1.2883 -1.8283 1.5399 +52845TIP3 OH268597 2.011 2.090 13.039 0.3641 -0.1101 -0.3101 +52845TIP3 H168598 2.099 2.124 13.057 0.5020 0.9195 -2.5002 +52845TIP3 H268599 2.014 1.998 13.067 0.6491 0.9770 3.8577 +52846TIP3 OH268600 3.395 0.891 9.664 0.7252 -0.2878 -0.4068 +52846TIP3 H168601 3.302 0.905 9.650 0.3119 -1.5103 0.9238 +52846TIP3 H268602 3.411 0.920 9.754 1.6543 -0.0133 -0.6499 +52847TIP3 OH268603 11.332 8.612 10.876 -0.3204 -0.7037 0.2789 +52847TIP3 H168604 11.290 8.665 10.809 0.4880 -0.7643 -0.2902 +52847TIP3 H268605 11.278 8.533 10.882 -1.0242 -0.2067 0.5016 +52848TIP3 OH268606 9.601 11.534 14.497 0.1132 -1.0182 0.4766 +52848TIP3 H168607 9.583 11.456 14.445 -0.0012 -1.0343 0.5382 +52848TIP3 H268608 9.695 11.547 14.491 0.2382 -1.6096 1.0944 +52849TIP3 OH268609 2.650 1.358 10.604 -0.0102 -0.1859 -0.0065 +52849TIP3 H168610 2.703 1.383 10.679 -0.7280 -1.9256 1.1405 +52849TIP3 H268611 2.714 1.346 10.533 0.5797 2.3265 0.0219 +52850TIP3 OH268612 0.275 7.926 9.600 -0.1234 0.1662 -0.0838 +52850TIP3 H168613 0.358 7.952 9.640 -0.0546 0.5791 -0.4912 +52850TIP3 H268614 0.271 7.831 9.613 1.1162 -0.0915 -1.3614 +52851TIP3 OH268615 10.861 7.224 12.154 -0.0736 -0.1929 0.3694 +52851TIP3 H168616 10.826 7.147 12.198 1.1521 -0.3339 1.1252 +52851TIP3 H268617 10.952 7.203 12.135 0.0296 0.7214 -0.2320 +52852TIP3 OH268618 8.612 3.700 9.448 0.0164 -0.0513 0.6859 +52852TIP3 H168619 8.567 3.625 9.410 0.7197 -0.4344 0.5979 +52852TIP3 H268620 8.554 3.774 9.430 0.7434 -0.0228 -1.9997 +52853TIP3 OH268621 6.272 5.358 9.736 -0.4654 0.0328 -0.0380 +52853TIP3 H168622 6.227 5.427 9.686 1.9501 1.7317 -0.0474 +52853TIP3 H268623 6.288 5.289 9.672 1.2263 1.5240 -1.3420 +52854TIP3 OH268624 2.348 1.924 10.983 -0.0482 0.3983 0.2891 +52854TIP3 H168625 2.292 1.853 11.014 1.6785 -1.4670 -0.6291 +52854TIP3 H268626 2.419 1.929 11.047 1.3949 -0.7596 -1.1219 +52855TIP3 OH268627 8.117 4.014 9.710 -0.0140 -0.0811 -0.1443 +52855TIP3 H168628 8.065 4.093 9.694 0.6943 0.5351 0.5116 +52855TIP3 H268629 8.099 3.991 9.801 0.2120 -0.3529 -0.1685 +52856TIP3 OH268630 5.244 6.358 13.505 0.0569 0.1906 -1.1030 +52856TIP3 H168631 5.254 6.453 13.509 1.8168 -0.0055 0.6386 +52856TIP3 H268632 5.156 6.342 13.539 0.1080 1.1508 -0.4663 +52857TIP3 OH268633 0.862 3.656 14.741 -0.1699 -0.7620 0.0170 +52857TIP3 H168634 0.860 3.751 14.741 0.4002 -0.7363 -1.0976 +52857TIP3 H268635 0.776 3.630 14.775 0.5665 0.1080 2.7802 +52858TIP3 OH268636 2.711 4.561 7.264 -0.1330 -0.3754 0.0923 +52858TIP3 H168637 2.615 4.557 7.258 -0.4338 2.3072 1.3581 +52858TIP3 H268638 2.737 4.615 7.190 0.2199 0.0417 0.5116 +52859TIP3 OH268639 9.675 8.994 9.990 0.3552 -0.2157 0.0478 +52859TIP3 H168640 9.596 8.945 9.971 -0.3993 1.5213 -1.7767 +52859TIP3 H268641 9.649 9.086 9.978 2.3187 0.4664 0.6772 +52860TIP3 OH268642 4.394 2.182 11.653 0.1175 0.4635 -0.1789 +52860TIP3 H168643 4.331 2.243 11.690 -2.3639 -2.2293 0.3999 +52860TIP3 H268644 4.461 2.172 11.721 -2.6401 -1.8767 2.5045 +52861TIP3 OH268645 4.614 8.894 7.814 0.1252 0.4953 -0.1117 +52861TIP3 H168646 4.578 8.953 7.748 0.1318 1.7788 0.9899 +52861TIP3 H268647 4.690 8.854 7.772 0.0162 1.1322 -0.9428 +52862TIP3 OH268648 1.943 9.277 8.987 -0.1050 -0.0360 0.1181 +52862TIP3 H168649 1.988 9.198 9.018 0.2796 -0.6300 -1.8297 +52862TIP3 H268650 1.995 9.306 8.913 -0.3331 1.9998 0.7069 +52863TIP3 OH268651 3.791 6.672 9.832 -0.4407 -0.0136 0.1886 +52863TIP3 H168652 3.780 6.736 9.761 0.0938 -1.1878 -0.9862 +52863TIP3 H268653 3.702 6.642 9.851 -0.5898 0.3267 0.0370 +52864TIP3 OH268654 1.440 2.217 9.585 0.2458 0.0656 -0.3207 +52864TIP3 H168655 1.523 2.171 9.601 -0.0968 -0.7086 -0.7328 +52864TIP3 H268656 1.421 2.201 9.493 0.9056 2.3647 -0.9400 +52865TIP3 OH268657 0.311 7.072 13.983 0.4578 -0.0224 0.4185 +52865TIP3 H168658 0.299 7.023 14.064 -4.3014 -0.6270 -0.3558 +52865TIP3 H268659 0.250 7.146 13.991 -0.2002 -0.1232 -2.5300 +52866TIP3 OH268660 5.983 3.301 11.527 0.3551 -0.0686 -0.1517 +52866TIP3 H168661 5.953 3.319 11.616 0.3327 -1.7913 0.2215 +52866TIP3 H268662 6.075 3.325 11.527 0.0704 1.0926 -0.0403 +52867TIP3 OH268663 11.260 9.734 11.044 0.0262 -0.2350 -0.5601 +52867TIP3 H168664 11.332 9.677 11.069 0.6706 0.2182 -1.3299 +52867TIP3 H268665 11.273 9.813 11.096 0.9646 0.4340 -1.7688 +52868TIP3 OH268666 4.390 6.089 10.931 0.5544 0.6726 -0.0355 +52868TIP3 H168667 4.317 6.128 10.980 0.8768 1.2442 -0.0058 +52868TIP3 H268668 4.347 6.030 10.868 -0.1325 2.9886 -1.8677 +52869TIP3 OH268669 10.447 9.517 14.108 0.6095 -0.5217 -0.4033 +52869TIP3 H168670 10.533 9.524 14.148 -0.4285 -0.1655 1.9912 +52869TIP3 H268671 10.443 9.590 14.046 2.3801 -1.2073 -1.3658 +52870TIP3 OH268672 2.571 6.887 12.349 0.1988 -0.1351 0.0164 +52870TIP3 H168673 2.614 6.808 12.318 0.4940 0.8418 -2.2963 +52870TIP3 H268674 2.635 6.956 12.335 -1.3012 1.0359 -1.5490 +52871TIP3 OH268675 8.855 2.297 11.165 0.2415 0.3730 0.5900 +52871TIP3 H168676 8.787 2.271 11.103 0.5768 -2.0902 1.1440 +52871TIP3 H268677 8.934 2.305 11.113 -0.0087 1.0425 0.2983 +52872TIP3 OH268678 7.346 6.134 10.301 -0.8052 0.8905 -0.4483 +52872TIP3 H168679 7.425 6.126 10.246 1.2647 1.7786 2.1904 +52872TIP3 H268680 7.335 6.047 10.339 -1.7650 0.4958 -1.5581 +52873TIP3 OH268681 8.346 3.299 8.274 -0.2909 -1.1069 0.0568 +52873TIP3 H168682 8.429 3.339 8.302 -0.5363 0.3967 -1.2640 +52873TIP3 H268683 8.343 3.312 8.180 -2.7076 0.1981 0.2474 +52874TIP3 OH268684 5.687 6.258 10.925 0.3549 0.6269 -0.1234 +52874TIP3 H168685 5.699 6.305 10.843 -1.0107 -0.8672 -1.2198 +52874TIP3 H268686 5.715 6.168 10.906 0.6124 0.4003 1.2256 +52875TIP3 OH268687 4.686 9.172 13.654 -0.0133 -0.2154 0.4570 +52875TIP3 H168688 4.630 9.124 13.715 -0.2699 1.2670 1.4462 +52875TIP3 H268689 4.715 9.249 13.703 2.4817 -0.6311 -0.1939 +52876TIP3 OH268690 1.154 1.902 11.283 -0.3861 -0.5774 0.0617 +52876TIP3 H168691 1.246 1.922 11.268 -0.2714 0.0012 1.3468 +52876TIP3 H268692 1.150 1.807 11.289 -0.1682 -0.7147 -1.6803 +52877TIP3 OH268693 8.416 1.690 11.221 0.1299 -0.2626 -0.0438 +52877TIP3 H168694 8.412 1.612 11.167 -0.0173 -0.2647 -0.0296 +52877TIP3 H268695 8.366 1.669 11.299 2.3204 -1.1255 1.2115 +52878TIP3 OH268696 1.700 5.489 11.965 -0.5419 -0.0605 -0.2848 +52878TIP3 H168697 1.762 5.459 11.900 -0.8761 -1.6262 0.0830 +52878TIP3 H268698 1.615 5.485 11.921 -0.5871 0.4027 -0.2458 +52879TIP3 OH268699 7.794 6.637 11.580 0.4529 -0.3451 0.1158 +52879TIP3 H168700 7.726 6.584 11.539 0.0723 -0.4431 0.8625 +52879TIP3 H268701 7.832 6.580 11.647 1.7393 -0.5312 -0.7294 +52880TIP3 OH268702 3.747 10.912 10.016 -0.1381 -0.2785 0.3896 +52880TIP3 H168703 3.812 10.982 10.027 -0.0538 -0.2260 -0.4071 +52880TIP3 H268704 3.797 10.831 10.025 0.0236 -0.2378 -0.1241 +52881TIP3 OH268705 11.442 10.748 9.920 0.9530 0.4792 0.0700 +52881TIP3 H168706 11.364 10.798 9.897 0.8062 0.3976 0.3837 +52881TIP3 H268707 11.446 10.753 10.015 1.3500 0.5094 0.0519 +52882TIP3 OH268708 8.624 6.002 8.896 0.1169 0.2385 -0.0893 +52882TIP3 H168709 8.634 5.993 8.991 -1.1988 0.5577 0.1038 +52882TIP3 H268710 8.712 6.020 8.864 0.6389 -0.2152 1.0247 +52883TIP3 OH268711 1.898 2.900 9.867 0.0958 0.2373 0.1903 +52883TIP3 H168712 1.884 2.850 9.786 -0.0789 1.5228 -0.5858 +52883TIP3 H268713 1.858 2.845 9.935 0.1006 -0.7860 -0.5999 +52884TIP3 OH268714 4.783 3.792 12.478 0.5847 0.2823 -0.4057 +52884TIP3 H168715 4.692 3.791 12.449 0.9933 3.5558 -2.2144 +52884TIP3 H268716 4.831 3.750 12.407 0.6633 0.1413 -0.2681 +52885TIP3 OH268717 5.560 8.726 11.534 0.1354 -0.0238 -1.0275 +52885TIP3 H168718 5.575 8.810 11.492 -0.3298 -0.3040 -1.7634 +52885TIP3 H268719 5.473 8.733 11.572 0.3386 0.0371 -0.5638 +52886TIP3 OH268720 1.156 4.435 9.576 -0.6490 -0.3670 -0.3046 +52886TIP3 H168721 1.096 4.505 9.603 0.7631 0.0542 2.0648 +52886TIP3 H268722 1.218 4.479 9.518 -1.2774 -0.2602 -0.8999 +52887TIP3 OH268723 6.395 0.022 14.202 -0.1120 1.0507 -0.5438 +52887TIP3 H168724 6.458 -0.042 14.234 -1.2945 -0.1458 -0.5112 +52887TIP3 H268725 6.439 0.066 14.130 0.0099 -1.2799 -1.9697 +52888TIP3 OH268726 1.479 9.914 9.226 0.8069 0.5605 0.2206 +52888TIP3 H168727 1.419 9.909 9.151 2.1647 -0.9084 -0.8519 +52888TIP3 H268728 1.455 9.839 9.280 -0.8723 2.2041 1.9155 +52889TIP3 OH268729 8.118 9.168 15.095 -0.2722 -0.1768 -0.4588 +52889TIP3 H168730 8.145 9.193 15.183 1.0703 -0.7993 -0.6642 +52889TIP3 H268731 8.048 9.229 15.073 -1.2030 -0.5358 1.3461 +52890TIP3 OH268732 7.008 11.174 13.240 -0.3083 -0.0888 0.1762 +52890TIP3 H168733 6.975 11.084 13.239 0.5371 -0.4110 -0.9516 +52890TIP3 H268734 7.037 11.188 13.330 0.5045 -1.3160 0.1277 +52891TIP3 OH268735 11.099 6.819 9.201 -0.3639 0.8057 0.3750 +52891TIP3 H168736 11.097 6.824 9.106 0.3230 -0.9729 0.2350 +52891TIP3 H268737 11.179 6.867 9.225 0.4032 -0.2054 -0.0911 +52892TIP3 OH268738 0.871 4.236 13.799 0.2272 -0.1983 0.1046 +52892TIP3 H168739 0.856 4.279 13.883 1.3004 -0.9435 0.6870 +52892TIP3 H268740 0.843 4.145 13.813 1.9100 -0.7332 0.1624 +52893TIP3 OH268741 5.739 1.228 7.970 -0.3936 0.5204 0.3254 +52893TIP3 H168742 5.729 1.224 8.066 0.3970 1.5854 0.4795 +52893TIP3 H268743 5.673 1.292 7.943 -0.6407 0.1915 0.1515 +52894TIP3 OH268744 2.854 9.009 11.981 0.3844 0.6259 -0.2658 +52894TIP3 H168745 2.833 9.065 11.906 0.0129 0.4038 -0.3312 +52894TIP3 H268746 2.889 9.068 12.047 -3.1674 1.5688 0.9982 +52895TIP3 OH268747 1.889 4.682 10.395 -0.3544 0.0998 -0.7173 +52895TIP3 H168748 1.809 4.656 10.440 0.1806 -1.0604 -0.4143 +52895TIP3 H268749 1.906 4.771 10.426 -1.4372 0.3139 -0.6840 +52896TIP3 OH268750 1.837 3.718 13.772 -0.1757 -0.3098 -0.0135 +52896TIP3 H168751 1.829 3.667 13.691 -0.3271 -0.5001 0.1209 +52896TIP3 H268752 1.926 3.753 13.769 -0.4704 0.4317 -0.6997 +52897TIP3 OH268753 10.441 9.789 12.995 0.4468 0.2261 -0.3342 +52897TIP3 H168754 10.439 9.860 12.931 -0.4669 -0.8728 -1.5658 +52897TIP3 H268755 10.534 9.769 13.004 0.5301 -0.6019 -2.5043 +52898TIP3 OH268756 9.942 8.346 9.352 -0.0689 0.3987 0.1752 +52898TIP3 H168757 9.999 8.318 9.425 0.5603 -2.1637 -1.1707 +52898TIP3 H268758 9.859 8.300 9.368 0.7996 -2.1239 -1.7804 +52899TIP3 OH268759 2.832 1.460 14.139 0.3467 -0.4198 -0.5496 +52899TIP3 H168760 2.784 1.535 14.174 -0.0685 -0.4721 -0.9992 +52899TIP3 H268761 2.798 1.385 14.188 1.3221 -0.2265 0.4526 +52900TIP3 OH268762 9.602 10.976 14.325 0.5173 0.2653 -0.2362 +52900TIP3 H168763 9.639 11.049 14.375 -1.4357 1.1524 0.0385 +52900TIP3 H268764 9.561 10.920 14.391 -1.1383 0.8764 -0.6999 +52901TIP3 OH268765 3.528 2.367 10.489 0.4425 -0.2218 0.0397 +52901TIP3 H168766 3.574 2.447 10.512 -0.0171 0.1394 -0.2839 +52901TIP3 H268767 3.491 2.384 10.402 -0.7975 -0.2794 0.5265 +52902TIP3 OH268768 5.198 6.861 14.833 -0.5584 0.4822 -0.0762 +52902TIP3 H168769 5.171 6.844 14.924 -0.9372 0.3152 -0.2203 +52902TIP3 H268770 5.245 6.944 14.837 1.1969 -0.4756 0.6284 +52903TIP3 OH268771 11.202 6.089 9.944 -0.3027 -0.2021 0.0664 +52903TIP3 H168772 11.244 6.049 10.020 -0.0803 0.1452 0.1258 +52903TIP3 H268773 11.176 6.176 9.974 -3.6939 -1.3640 0.9782 +52904TIP3 OH268774 1.839 0.091 11.643 0.1480 -0.1694 0.2094 +52904TIP3 H168775 1.810 0.059 11.558 0.8598 -0.1312 -0.0631 +52904TIP3 H268776 1.839 0.186 11.634 1.6057 -0.1820 -0.2597 +52905TIP3 OH268777 4.803 4.637 11.129 0.0584 0.5284 0.2232 +52905TIP3 H168778 4.710 4.638 11.105 -0.4724 -0.3116 2.1133 +52905TIP3 H268779 4.822 4.727 11.154 -0.6558 0.4154 1.2225 +52906TIP3 OH268780 7.382 0.472 11.670 -0.0546 -0.3238 0.1389 +52906TIP3 H168781 7.343 0.543 11.721 -1.7098 -1.0066 -0.1079 +52906TIP3 H268782 7.407 0.407 11.736 1.5963 0.5041 0.3768 +52907TIP3 OH268783 0.764 6.467 8.286 -0.0980 -0.5829 -0.3798 +52907TIP3 H168784 0.719 6.383 8.288 0.0460 -0.6725 -0.8660 +52907TIP3 H268785 0.797 6.479 8.375 1.7190 -2.0351 -0.8023 +52908TIP3 OH268786 6.769 10.223 10.530 0.3432 0.1847 -0.2081 +52908TIP3 H168787 6.800 10.313 10.543 -0.9609 0.4945 1.0523 +52908TIP3 H268788 6.684 10.221 10.574 -0.0912 -1.4081 -1.0733 +52909TIP3 OH268789 6.183 8.515 8.253 0.3517 0.2844 0.3459 +52909TIP3 H168790 6.175 8.437 8.199 -0.0918 0.7878 -0.3384 +52909TIP3 H268791 6.247 8.492 8.320 -1.8618 -1.6527 1.9333 +52910TIP3 OH268792 4.949 5.819 13.145 0.3018 -0.0449 -0.0462 +52910TIP3 H168793 5.018 5.867 13.099 1.1355 -1.2530 -0.1066 +52910TIP3 H268794 4.984 5.731 13.155 -1.0777 -0.5801 0.3001 +52911TIP3 OH268795 7.341 1.410 8.524 0.3851 -0.5249 0.1198 +52911TIP3 H168796 7.321 1.474 8.456 -0.3067 -1.1464 -0.2836 +52911TIP3 H268797 7.276 1.427 8.593 -0.4355 -1.4028 -0.4148 +52912TIP3 OH268798 9.755 1.365 8.072 -0.2374 0.3143 0.2476 +52912TIP3 H168799 9.660 1.359 8.084 -0.3626 1.5895 0.0800 +52912TIP3 H268800 9.778 1.285 8.025 -1.0138 -0.6576 1.4689 +52913TIP3 OH268801 9.429 6.605 11.454 -0.5158 0.1392 -0.0400 +52913TIP3 H168802 9.337 6.591 11.431 -0.2438 -2.1217 -0.0175 +52913TIP3 H268803 9.435 6.579 11.546 0.2794 -0.5132 -0.2639 +52914TIP3 OH268804 8.456 3.255 14.103 0.2839 -0.0809 -0.1451 +52914TIP3 H168805 8.473 3.336 14.150 -1.4833 1.4512 -1.9274 +52914TIP3 H268806 8.429 3.284 14.016 -1.6333 -2.5366 -0.4609 +52915TIP3 OH268807 1.658 5.376 12.280 -0.7563 -0.3757 0.2613 +52915TIP3 H168808 1.612 5.359 12.363 0.8479 0.3797 1.3581 +52915TIP3 H268809 1.671 5.471 12.280 -2.1059 -0.1341 -1.6577 +52916TIP3 OH268810 1.281 6.474 10.393 0.8932 0.2162 -0.9139 +52916TIP3 H168811 1.234 6.390 10.383 1.8111 -0.0646 -3.3715 +52916TIP3 H268812 1.342 6.458 10.466 0.8692 -1.1643 -1.1599 +52917TIP3 OH268813 11.204 0.810 12.494 0.3627 0.2145 0.0458 +52917TIP3 H168814 11.164 0.802 12.408 2.1517 1.7310 -1.0052 +52917TIP3 H268815 11.287 0.854 12.478 0.4739 1.1269 2.6238 +52918TIP3 OH268816 5.630 2.934 13.058 -0.7678 -0.3055 -0.0769 +52918TIP3 H168817 5.545 2.972 13.036 -0.0382 1.9185 0.6431 +52918TIP3 H268818 5.691 3.007 13.053 0.5144 -1.0301 2.7947 +52919TIP3 OH268819 0.668 8.067 10.434 -0.6196 -0.7074 0.0695 +52919TIP3 H168820 0.647 8.043 10.524 -0.6478 1.1538 0.6008 +52919TIP3 H268821 0.705 8.155 10.440 0.7864 -1.1172 -1.5911 +52920TIP3 OH268822 3.926 2.947 7.826 -0.1354 0.3014 0.3712 +52920TIP3 H168823 3.851 2.920 7.772 -0.4524 1.8981 -0.0356 +52920TIP3 H268824 4.003 2.924 7.773 -0.4057 0.5578 -0.1442 +52921TIP3 OH268825 0.091 4.596 10.325 0.1153 0.6647 -0.0328 +52921TIP3 H168826 0.032 4.537 10.372 -0.2576 1.0533 -0.0108 +52921TIP3 H268827 0.177 4.555 10.334 0.4116 1.6500 2.6179 +52922TIP3 OH268828 8.836 6.005 12.341 -0.2968 -0.2384 0.5013 +52922TIP3 H168829 8.756 6.007 12.288 0.2969 1.3843 -0.3832 +52922TIP3 H268830 8.904 5.974 12.282 -0.1256 -1.0188 1.0853 +52923TIP3 OH268831 11.028 9.326 12.806 -0.2908 0.1458 -0.3787 +52923TIP3 H168832 11.075 9.245 12.787 0.0845 0.3478 -0.3162 +52923TIP3 H268833 11.001 9.359 12.720 -1.6405 -0.7355 -0.3377 +52924TIP3 OH268834 5.058 9.890 12.835 0.5476 0.1694 0.6860 +52924TIP3 H168835 5.051 9.983 12.859 1.5352 0.2137 0.8667 +52924TIP3 H268836 4.990 9.847 12.886 0.5827 0.6995 1.1994 +52925TIP3 OH268837 6.408 9.854 13.337 -0.0177 -0.2745 0.0712 +52925TIP3 H168838 6.335 9.824 13.283 -0.7782 -0.6584 1.2767 +52925TIP3 H268839 6.411 9.792 13.410 -1.7402 2.5719 2.7836 +52926TIP3 OH268840 8.316 1.601 12.468 0.5949 -0.1531 0.3322 +52926TIP3 H168841 8.370 1.555 12.404 4.0269 2.2034 1.2538 +52926TIP3 H268842 8.290 1.682 12.424 2.3952 1.1598 1.5605 +52927TIP3 OH268843 1.218 6.970 13.440 0.8449 -0.4452 0.1369 +52927TIP3 H168844 1.146 6.965 13.502 0.9715 0.9824 0.4301 +52927TIP3 H268845 1.211 6.889 13.389 0.6199 -1.5463 1.8436 +52928TIP3 OH268846 4.261 3.575 8.902 0.1714 -0.1430 0.1197 +52928TIP3 H168847 4.230 3.605 8.987 0.3230 0.1511 0.0736 +52928TIP3 H268848 4.292 3.655 8.859 2.1048 -0.5736 0.6303 +52929TIP3 OH268849 9.354 1.193 12.572 -0.2858 -0.5071 -0.2789 +52929TIP3 H168850 9.390 1.105 12.581 0.8763 0.0611 1.1601 +52929TIP3 H268851 9.425 1.244 12.532 0.3802 0.4594 1.9204 +52930TIP3 OH268852 10.508 2.735 14.538 -0.3121 -0.0113 -0.2496 +52930TIP3 H168853 10.420 2.700 14.524 -0.1082 -1.1443 1.1085 +52930TIP3 H268854 10.532 2.706 14.625 1.1660 0.8479 -0.3372 +52931TIP3 OH268855 11.539 0.816 10.591 -0.0881 -0.6149 -0.7376 +52931TIP3 H168856 11.453 0.857 10.603 -0.6715 -2.3838 2.0576 +52931TIP3 H268857 11.576 0.812 10.679 1.5841 -2.5293 -1.4590 +52932TIP3 OH268858 11.217 5.897 9.742 0.5000 -0.1713 0.2362 +52932TIP3 H168859 11.182 5.834 9.805 0.0533 1.9556 2.2371 +52932TIP3 H268860 11.235 5.975 9.793 2.8853 0.7496 -1.7807 +52933TIP3 OH268861 7.329 3.305 9.364 -0.5173 -0.0383 -0.1076 +52933TIP3 H168862 7.386 3.307 9.288 -0.9954 0.5539 -0.4569 +52933TIP3 H268863 7.356 3.227 9.412 -1.0594 -1.1636 -1.5429 +52934TIP3 OH268864 8.579 1.401 9.647 -0.0461 -0.1156 -0.5876 +52934TIP3 H168865 8.577 1.380 9.554 -0.2360 1.2972 -0.9201 +52934TIP3 H268866 8.505 1.461 9.660 1.1494 1.2981 0.0322 +52935TIP3 OH268867 5.164 2.538 10.592 0.3140 -0.1171 0.0973 +52935TIP3 H168868 5.154 2.605 10.659 0.3843 -0.0045 -0.0042 +52935TIP3 H268869 5.256 2.515 10.594 -0.0789 -1.7391 1.5825 +52936TIP3 OH268870 1.192 9.904 13.591 0.3806 0.5814 -0.1276 +52936TIP3 H168871 1.202 9.914 13.686 -0.7626 1.3925 -0.0752 +52936TIP3 H268872 1.097 9.899 13.577 0.5411 -2.6652 -0.9526 +52937TIP3 OH268873 9.411 0.367 11.676 0.9397 -0.3050 -0.0683 +52937TIP3 H168874 9.477 0.364 11.607 0.2179 -1.2572 -0.7439 +52937TIP3 H268875 9.397 0.460 11.693 -1.1621 0.1765 -3.4619 +52938TIP3 OH268876 4.766 6.751 8.684 -0.0079 -0.3975 -1.1196 +52938TIP3 H168877 4.690 6.793 8.644 0.3348 0.3487 -1.0021 +52938TIP3 H268878 4.825 6.823 8.705 -0.6521 -0.5840 1.7832 +52939TIP3 OH268879 0.481 0.234 7.417 0.0185 -1.0678 -0.1585 +52939TIP3 H168880 0.472 0.288 7.338 -0.2358 0.8724 1.1110 +52939TIP3 H268881 0.562 0.265 7.458 0.1743 -2.0844 0.3149 +52940TIP3 OH268882 9.569 2.921 15.232 -0.2159 -0.6207 -0.2376 +52940TIP3 H168883 9.567 2.866 15.310 1.9529 0.3271 0.5693 +52940TIP3 H268884 9.616 3.000 15.259 0.9639 -0.4245 -2.5883 +52941TIP3 OH268885 3.911 5.923 14.412 -0.3553 0.0390 0.6378 +52941TIP3 H168886 3.950 6.010 14.419 0.5327 -0.3413 0.5319 +52941TIP3 H268887 3.958 5.882 14.340 -1.6047 -0.1070 -0.1402 +52942TIP3 OH268888 11.216 6.790 12.684 0.5407 0.2662 -0.0494 +52942TIP3 H168889 11.267 6.846 12.625 -0.9551 3.2533 1.2228 +52942TIP3 H268890 11.246 6.816 12.772 0.3335 -1.5770 0.5945 +52943TIP3 OH268891 3.752 3.803 7.555 0.7355 -0.1855 0.0452 +52943TIP3 H168892 3.658 3.796 7.573 0.8385 -0.7730 0.3526 +52943TIP3 H268893 3.760 3.782 7.462 0.3866 1.3747 -0.3625 +52944TIP3 OH268894 8.344 0.643 9.111 0.1424 -0.4197 0.1180 +52944TIP3 H168895 8.406 0.588 9.160 -1.0481 -1.0939 0.9388 +52944TIP3 H268896 8.271 0.655 9.172 -0.0643 1.2613 -0.4300 +52945TIP3 OH268897 7.904 9.362 12.253 0.0387 0.2638 -0.0735 +52945TIP3 H168898 7.927 9.280 12.209 0.9631 -0.5202 1.7634 +52945TIP3 H268899 7.831 9.339 12.310 -0.7794 1.1312 -0.7446 +52946TIP3 OH268900 11.342 1.503 11.145 0.2430 0.1070 0.3962 +52946TIP3 H168901 11.380 1.430 11.096 -2.9161 -1.1994 -0.3209 +52946TIP3 H268902 11.321 1.466 11.231 0.4316 0.7634 0.7338 +52947TIP3 OH268903 5.135 10.640 7.540 -0.0158 -0.5439 -0.3665 +52947TIP3 H168904 5.226 10.664 7.525 -0.6056 1.4283 -1.2354 +52947TIP3 H268905 5.085 10.716 7.508 -2.0300 -2.1841 -1.3270 +52948TIP3 OH268906 8.155 8.818 15.069 -0.8739 0.1020 0.6445 +52948TIP3 H168907 8.127 8.899 15.028 1.0528 -0.9328 -3.1542 +52948TIP3 H268908 8.242 8.838 15.104 -0.0068 -0.4562 -1.0943 +52949TIP3 OH268909 1.913 2.265 8.015 0.4458 0.0290 0.6337 +52949TIP3 H168910 1.819 2.257 7.996 0.2917 -1.5007 1.8112 +52949TIP3 H268911 1.916 2.286 8.109 1.2706 -2.0672 1.1382 +52950TIP3 OH268912 4.157 6.301 8.448 -0.7538 0.2531 0.3571 +52950TIP3 H168913 4.086 6.285 8.509 -1.2810 -1.2825 -0.5989 +52950TIP3 H268914 4.113 6.321 8.365 -0.0526 1.3231 0.2236 +52951TIP3 OH268915 2.406 2.669 8.624 1.0323 -0.1911 -0.1217 +52951TIP3 H168916 2.479 2.706 8.576 0.3849 1.3782 0.0347 +52951TIP3 H268917 2.396 2.727 8.700 -0.6285 -0.0910 -0.3721 +52952TIP3 OH268918 10.182 1.900 11.309 -0.0853 -0.1844 0.2505 +52952TIP3 H168919 10.190 1.995 11.315 -0.9164 -0.1532 1.0806 +52952TIP3 H268920 10.222 1.878 11.224 0.9972 0.7793 0.4867 +52953TIP3 OH268921 6.341 4.856 9.532 -0.0613 -0.7478 0.4743 +52953TIP3 H168922 6.304 4.816 9.454 -2.4697 1.3127 0.4597 +52953TIP3 H268923 6.435 4.839 9.525 -0.2421 -1.0452 -2.6083 +52954TIP3 OH268924 3.353 3.107 13.422 0.4346 -0.0408 -0.7368 +52954TIP3 H168925 3.395 3.082 13.340 2.3884 0.7128 -0.0200 +52954TIP3 H268926 3.384 3.196 13.440 -2.7739 1.2458 -0.9314 +52955TIP3 OH268927 6.187 0.540 9.040 0.0891 0.4405 -0.2488 +52955TIP3 H168928 6.234 0.513 8.961 -0.4369 -0.6395 -0.2066 +52955TIP3 H268929 6.220 0.481 9.108 0.7687 1.5649 0.4302 +52956TIP3 OH268930 6.634 10.098 7.722 0.1183 0.5386 0.2160 +52956TIP3 H168931 6.724 10.125 7.705 0.4999 -0.4683 0.6304 +52956TIP3 H268932 6.587 10.122 7.642 1.2571 -1.1535 -1.0353 +52957TIP3 OH268933 0.013 3.900 9.509 0.4439 0.6105 0.1283 +52957TIP3 H168934 -0.017 3.990 9.518 0.9674 0.6442 1.9440 +52957TIP3 H268935 0.105 3.903 9.534 0.8041 -0.2228 -1.0432 +52958TIP3 OH268936 3.142 7.987 11.528 0.2133 -0.1665 0.0821 +52958TIP3 H168937 3.061 7.936 11.525 0.0052 0.2049 -0.6821 +52958TIP3 H268938 3.140 8.030 11.614 -0.4109 -0.1289 0.0482 +52959TIP3 OH268939 6.348 3.850 11.719 0.7235 0.1200 -0.1842 +52959TIP3 H168940 6.400 3.819 11.645 0.6663 1.1724 -0.6726 +52959TIP3 H268941 6.368 3.943 11.727 -0.0443 0.2484 0.4796 +52960TIP3 OH268942 4.641 4.159 14.141 0.1287 0.6043 0.1922 +52960TIP3 H168943 4.561 4.162 14.089 0.2450 -0.5714 -0.0845 +52960TIP3 H268944 4.689 4.083 14.107 1.7644 1.7540 -0.2328 +52961TIP3 OH268945 4.217 7.161 9.707 -0.0269 -0.1929 0.0266 +52961TIP3 H168946 4.170 7.081 9.731 -0.0525 -0.3544 -0.5368 +52961TIP3 H268947 4.156 7.232 9.726 -0.5166 -0.4020 -0.7051 +52962TIP3 OH268948 7.635 5.056 10.290 0.2039 -0.4287 -0.1341 +52962TIP3 H168949 7.590 4.986 10.242 -0.0858 -0.6997 0.5246 +52962TIP3 H268950 7.576 5.131 10.284 1.0474 0.1674 -1.8802 +52963TIP3 OH268951 9.624 8.545 10.756 -0.2381 -0.7335 0.0503 +52963TIP3 H168952 9.592 8.529 10.844 -2.7306 -0.6814 -0.7597 +52963TIP3 H268953 9.718 8.560 10.766 -0.7429 1.2097 2.9266 +52964TIP3 OH268954 10.285 6.922 10.078 -0.1570 0.1285 0.4270 +52964TIP3 H168955 10.259 6.859 10.011 2.1933 -0.0024 -0.4507 +52964TIP3 H268956 10.256 6.883 10.161 -0.8406 -0.9496 -0.2978 +52965TIP3 OH268957 2.399 1.114 11.871 -0.6532 0.5264 -0.3471 +52965TIP3 H168958 2.373 1.146 11.784 -0.7444 -1.0153 -0.9295 +52965TIP3 H268959 2.349 1.033 11.882 2.2517 -1.4780 -0.6183 +52966TIP3 OH268960 0.198 10.315 9.104 -0.3710 0.4139 -0.4965 +52966TIP3 H168961 0.240 10.373 9.041 0.2812 1.6003 0.9716 +52966TIP3 H268962 0.269 10.263 9.141 0.1066 2.8919 2.4831 +52967TIP3 OH268963 2.954 3.355 11.311 -0.5114 0.0779 0.1424 +52967TIP3 H168964 2.876 3.300 11.305 -1.6701 1.6660 0.0404 +52967TIP3 H268965 3.018 3.300 11.357 -1.6402 -1.2960 0.1499 +52968TIP3 OH268966 2.010 2.923 7.083 -0.4849 0.0934 -0.0261 +52968TIP3 H168967 2.054 2.933 7.168 -2.1026 2.0354 0.6609 +52968TIP3 H268968 1.917 2.919 7.104 -0.9423 0.9349 -1.7048 +52969TIP3 OH268969 8.425 5.106 14.651 0.7767 0.3905 0.0323 +52969TIP3 H168970 8.406 5.018 14.618 2.2681 0.3557 -0.8081 +52969TIP3 H268971 8.492 5.141 14.592 1.5003 1.4112 1.3799 +52970TIP3 OH268972 4.657 8.350 9.843 -0.1511 -0.2168 0.7979 +52970TIP3 H168973 4.596 8.408 9.889 1.3412 1.1729 1.0994 +52970TIP3 H268974 4.632 8.262 9.872 -1.5514 0.3632 1.4469 +52971TIP3 OH268975 0.807 11.190 12.263 -0.2941 -0.1958 0.3667 +52971TIP3 H168976 0.776 11.142 12.186 0.2322 -1.1022 0.6948 +52971TIP3 H268977 0.829 11.121 12.326 1.5341 0.4214 0.4677 +52972TIP3 OH268978 1.427 2.462 12.951 -0.4661 0.5448 -0.1156 +52972TIP3 H168979 1.374 2.420 13.018 -1.6639 3.5541 1.0147 +52972TIP3 H268980 1.516 2.461 12.986 -0.3737 -1.2354 -0.3026 +52973TIP3 OH268981 5.406 1.795 8.124 -0.0199 -0.3381 0.0914 +52973TIP3 H168982 5.405 1.699 8.132 -1.0042 -0.2882 0.8361 +52973TIP3 H268983 5.417 1.826 8.213 0.2352 0.2463 -0.1420 +52974TIP3 OH268984 2.449 4.528 8.105 0.1014 0.0263 -0.4258 +52974TIP3 H168985 2.400 4.511 8.186 0.5854 2.6762 0.5264 +52974TIP3 H268986 2.536 4.492 8.121 -0.2258 -0.7519 -0.3590 +52975TIP3 OH268987 4.600 5.159 10.117 -0.2736 0.7116 -0.3248 +52975TIP3 H168988 4.642 5.238 10.083 0.5020 0.7619 0.7068 +52975TIP3 H268989 4.633 5.150 10.206 0.0750 -1.0848 -0.5894 +52976TIP3 OH268990 5.496 8.366 13.258 0.1093 -0.4103 -0.0274 +52976TIP3 H168991 5.527 8.278 13.280 1.5672 0.0738 -0.0142 +52976TIP3 H268992 5.463 8.358 13.168 -0.3567 -1.1012 0.1987 +52977TIP3 OH268993 2.911 1.996 13.930 0.2689 -0.6927 -0.4290 +52977TIP3 H168994 2.827 2.023 13.966 0.0518 -1.5599 -0.2819 +52977TIP3 H268995 2.903 2.010 13.836 0.8083 1.5061 -0.2002 +52978TIP3 OH268996 2.883 8.941 12.366 1.1443 -0.8852 -0.7328 +52978TIP3 H168997 2.924 8.891 12.296 1.8816 -0.5698 -0.5399 +52978TIP3 H268998 2.859 9.024 12.325 1.2672 -0.8290 -0.6899 +52979TIP3 OH268999 10.871 7.925 9.064 -0.1856 -0.3552 0.1966 +52979TIP3 H169000 10.902 8.015 9.052 0.1899 -0.4888 0.1524 +52979TIP3 H269001 10.884 7.907 9.157 -1.2962 0.0126 0.4416 +52980TIP3 OH269002 1.623 3.298 7.257 -0.3268 -0.3422 0.2991 +52980TIP3 H169003 1.692 3.282 7.192 -0.3103 -0.3295 0.3135 +52980TIP3 H269004 1.579 3.214 7.267 0.0529 -0.4949 0.7138 +52981TIP3 OH269005 5.633 11.232 13.513 0.1300 0.1810 0.4156 +52981TIP3 H169006 5.558 11.273 13.469 -1.0984 -1.5677 0.7439 +52981TIP3 H269007 5.661 11.297 13.578 -1.4620 0.6759 0.6538 +52982TIP3 OH269008 7.169 1.623 8.353 0.5192 0.3403 -0.6026 +52982TIP3 H169009 7.117 1.604 8.276 -1.3232 0.8706 0.4592 +52982TIP3 H269010 7.110 1.608 8.427 2.0193 0.5036 0.6826 +52983TIP3 OH269011 6.018 0.656 10.252 0.7489 -0.1058 -0.1208 +52983TIP3 H169012 5.944 0.634 10.196 1.5756 -2.4060 -0.4106 +52983TIP3 H269013 5.995 0.741 10.290 -1.0564 0.2304 -1.8176 +52984TIP3 OH269014 8.887 1.833 12.600 0.1417 -0.4796 0.0662 +52984TIP3 H169015 8.810 1.873 12.640 -0.5115 -0.5403 -1.0678 +52984TIP3 H269016 8.855 1.797 12.517 0.8433 -2.7101 0.6710 +52985TIP3 OH269017 1.627 7.480 8.390 0.3934 0.2177 -0.3428 +52985TIP3 H169018 1.563 7.512 8.327 1.0800 0.5821 -0.8555 +52985TIP3 H269019 1.638 7.387 8.368 -0.1707 0.0776 -0.0607 +52986TIP3 OH269020 4.994 9.711 11.056 0.0581 0.0746 -0.1728 +52986TIP3 H169021 5.052 9.679 11.124 -0.4238 -1.7893 -0.5862 +52986TIP3 H269022 4.911 9.730 11.102 0.0559 -0.1682 -0.0782 +52987TIP3 OH269023 8.486 8.791 14.200 0.2051 0.3230 0.5371 +52987TIP3 H169024 8.428 8.867 14.193 -1.5396 -1.0839 -1.8914 +52987TIP3 H269025 8.572 8.824 14.176 -0.6262 1.4633 -1.0402 +52988TIP3 OH269026 7.614 5.007 9.032 0.1159 -0.3003 -0.1483 +52988TIP3 H169027 7.590 4.917 9.049 1.7666 -0.6234 0.6270 +52988TIP3 H269028 7.708 5.012 9.051 -0.3053 2.0659 1.9610 +52989TIP3 OH269029 6.248 4.856 14.340 0.5901 -0.0980 -0.5970 +52989TIP3 H169030 6.229 4.827 14.429 -2.8251 0.4763 -0.9874 +52989TIP3 H269031 6.203 4.793 14.284 -1.0062 1.9018 -1.6947 +52990TIP3 OH269032 11.392 10.552 11.141 0.7822 0.0900 0.1703 +52990TIP3 H169033 11.341 10.627 11.112 -2.1764 -1.9679 -0.3584 +52990TIP3 H269034 11.427 10.579 11.227 -1.9292 1.3872 0.9785 +52991TIP3 OH269035 8.525 4.441 10.874 0.3816 -0.0203 0.0626 +52991TIP3 H169036 8.591 4.373 10.886 0.6749 0.6903 3.4079 +52991TIP3 H269037 8.575 4.522 10.865 -0.0297 0.1292 -1.1123 +52992TIP3 OH269038 1.015 10.419 12.315 0.1145 0.7813 0.2295 +52992TIP3 H169039 1.089 10.474 12.343 1.5029 -0.6593 -0.4252 +52992TIP3 H269040 1.008 10.352 12.383 0.8003 -0.2986 -0.7229 +52993TIP3 OH269041 2.449 6.565 10.834 0.1611 0.1227 -0.0656 +52993TIP3 H169042 2.420 6.476 10.855 -0.2938 0.2252 -0.2455 +52993TIP3 H269043 2.543 6.563 10.847 -0.1339 0.3833 2.7304 +52994TIP3 OH269044 7.012 0.642 8.704 -0.0337 -0.8166 0.3759 +52994TIP3 H169045 6.955 0.690 8.644 -1.5198 -1.7930 0.9365 +52994TIP3 H269046 6.969 0.651 8.789 1.4360 -0.3871 1.1014 +52995TIP3 OH269047 11.154 7.058 9.432 -0.6292 0.0281 0.3110 +52995TIP3 H169048 11.231 7.032 9.484 -0.1669 1.3323 0.3144 +52995TIP3 H269049 11.186 7.064 9.342 -0.7756 0.3601 0.2781 +52996TIP3 OH269050 9.050 2.812 7.228 -0.3845 -0.2016 0.0822 +52996TIP3 H169051 9.125 2.762 7.260 0.9239 0.4468 -1.8352 +52996TIP3 H269052 8.976 2.751 7.235 0.6345 -1.4432 0.3826 +52997TIP3 OH269053 9.037 2.156 11.897 0.5667 0.8120 -0.1256 +52997TIP3 H169054 8.982 2.216 11.848 2.2400 1.8650 -0.8039 +52997TIP3 H269055 9.089 2.213 11.954 -0.5389 -0.2981 2.1238 +52998TIP3 OH269056 3.648 10.958 14.825 0.2625 0.4609 -0.0254 +52998TIP3 H169057 3.710 10.943 14.897 0.5617 0.2171 -0.3290 +52998TIP3 H269058 3.562 10.954 14.866 0.4321 0.3146 0.3202 +52999TIP3 OH269059 10.278 3.103 10.631 0.1549 -0.0058 0.1154 +52999TIP3 H169060 10.252 3.130 10.719 2.1942 1.4471 0.3445 +52999TIP3 H269061 10.277 3.184 10.580 -1.3566 -0.8863 -1.3295 +53000TIP3 OH269062 10.990 3.888 9.451 0.4757 -0.2244 0.4099 +53000TIP3 H169063 10.965 3.800 9.421 -1.3626 1.3190 -3.2497 +53000TIP3 H269064 11.065 3.912 9.397 -0.8323 1.4390 -0.7858 +53001TIP3 OH269065 8.485 5.111 14.932 0.6464 -0.8650 -0.0762 +53001TIP3 H169066 8.443 5.102 14.847 -1.1534 -0.5396 0.7357 +53001TIP3 H269067 8.521 5.024 14.951 -2.0049 -1.9621 0.3381 +53002TIP3 OH269068 4.700 8.328 11.083 -0.0107 -0.7254 -0.0284 +53002TIP3 H169069 4.670 8.303 10.996 -3.4573 -2.9780 1.6260 +53002TIP3 H269070 4.746 8.251 11.116 -1.6607 -1.2001 1.2963 +53003TIP3 OH269071 7.017 7.618 12.062 0.5264 -0.3436 -0.0184 +53003TIP3 H169072 7.013 7.542 12.004 -1.5372 -0.0555 -0.3284 +53003TIP3 H269073 7.091 7.669 12.030 1.0866 -1.5201 -0.6669 +53004TIP3 OH269074 1.464 5.307 12.483 0.4629 -0.8551 0.1113 +53004TIP3 H169075 1.490 5.308 12.575 1.4715 -0.4833 -0.1606 +53004TIP3 H269076 1.393 5.243 12.478 0.0222 -0.4613 1.2422 +53005TIP3 OH269077 9.689 2.889 8.664 -0.2327 0.5595 0.0735 +53005TIP3 H169078 9.745 2.825 8.622 2.2828 0.5896 3.0301 +53005TIP3 H269079 9.744 2.966 8.676 -2.2694 2.2324 -0.6949 +53006TIP3 OH269080 8.281 6.860 11.529 0.1401 -0.1868 0.2507 +53006TIP3 H169081 8.357 6.814 11.565 -0.0974 -0.0714 0.9246 +53006TIP3 H269082 8.210 6.840 11.591 -0.6900 -1.2542 -0.9798 +53007TIP3 OH269083 6.319 1.680 13.971 0.1877 -0.1734 0.1514 +53007TIP3 H169084 6.258 1.715 13.906 1.1588 0.3313 -0.5120 +53007TIP3 H269085 6.263 1.650 14.042 -0.9432 -1.2548 -1.1414 +53008TIP3 OH269086 4.013 0.503 12.962 0.1888 0.4384 0.2648 +53008TIP3 H169087 4.105 0.501 12.936 -0.4556 -0.9569 -2.3198 +53008TIP3 H269088 4.007 0.442 13.036 0.8759 -2.2521 -1.7339 +53009TIP3 OH269089 7.944 8.719 10.112 -0.2090 0.0221 0.0923 +53009TIP3 H169090 7.955 8.749 10.021 -2.2545 -0.5843 -0.4032 +53009TIP3 H269091 7.997 8.640 10.118 -0.6573 -0.3694 -0.8413 +53010TIP3 OH269092 9.798 3.142 8.650 -0.0731 1.4338 -0.1506 +53010TIP3 H169093 9.752 3.225 8.667 -0.5655 1.2653 -0.6488 +53010TIP3 H269094 9.887 3.168 8.629 -0.2382 1.8420 -0.3573 +53011TIP3 OH269095 8.867 3.872 13.113 0.1801 0.6571 -0.3461 +53011TIP3 H169096 8.826 3.938 13.170 -2.4371 -0.3512 -0.9220 +53011TIP3 H269097 8.844 3.899 13.024 2.0785 0.8287 -0.8303 +53012TIP3 OH269098 4.215 1.112 10.791 0.2885 0.6919 0.4038 +53012TIP3 H169099 4.279 1.171 10.830 0.5890 1.6987 -1.5147 +53012TIP3 H269100 4.134 1.129 10.839 1.3238 -0.4150 2.6936 +53013TIP3 OH269101 6.650 3.996 10.647 0.1767 0.0441 -0.1674 +53013TIP3 H169102 6.583 4.038 10.700 -0.7715 -0.4606 -0.9463 +53013TIP3 H269103 6.672 4.061 10.581 0.4078 0.1799 0.0407 +53014TIP3 OH269104 6.196 10.110 13.475 -0.0683 0.0899 -0.2725 +53014TIP3 H169105 6.246 10.039 13.435 -0.5800 -0.0283 -0.7183 +53014TIP3 H269106 6.130 10.132 13.409 -0.1353 0.7418 0.0056 +53015TIP3 OH269107 7.662 5.377 14.324 0.1978 -0.1566 0.0733 +53015TIP3 H169108 7.683 5.416 14.409 -0.8856 0.1039 0.2404 +53015TIP3 H269109 7.729 5.310 14.311 -0.3456 -1.0924 1.7467 +53016TIP3 OH269110 3.770 10.824 11.384 0.8268 -0.0279 -0.5308 +53016TIP3 H169111 3.720 10.801 11.305 0.0527 -0.7137 0.1413 +53016TIP3 H269112 3.717 10.790 11.456 0.1553 2.9005 0.4930 +53017TIP3 OH269113 3.861 3.022 12.132 -0.4051 0.0148 0.2045 +53017TIP3 H169114 3.887 3.073 12.209 -0.2790 0.6419 -0.2503 +53017TIP3 H269115 3.933 2.961 12.119 0.4962 1.1975 -0.5600 +53018TIP3 OH269116 2.064 7.980 9.908 0.1323 0.5085 0.3220 +53018TIP3 H169117 2.092 8.041 9.840 0.8224 -0.4122 -0.2338 +53018TIP3 H269118 2.135 7.917 9.915 -0.1073 0.3663 1.6360 +53019TIP3 OH269119 9.357 11.196 10.975 -0.0510 0.4533 0.0296 +53019TIP3 H169120 9.301 11.157 11.042 -0.5087 -1.4615 -1.3866 +53019TIP3 H269121 9.368 11.127 10.909 0.8544 2.0594 -1.5999 +53020TIP3 OH269122 7.221 2.681 10.457 0.0949 -0.6557 -0.0016 +53020TIP3 H169123 7.278 2.640 10.391 1.8433 -0.6391 1.4307 +53020TIP3 H269124 7.142 2.627 10.457 -0.1693 -0.4160 -2.3745 +53021TIP3 OH269125 7.898 1.946 8.661 -0.4874 -0.0818 0.5135 +53021TIP3 H169126 7.828 1.998 8.701 -0.2219 1.3955 -0.8448 +53021TIP3 H269127 7.855 1.863 8.637 -2.3741 1.4468 -1.9673 +53022TIP3 OH269128 6.306 9.323 14.211 -0.0208 0.1356 0.2416 +53022TIP3 H169129 6.370 9.387 14.180 0.5535 -0.1149 0.9016 +53022TIP3 H269130 6.300 9.338 14.305 0.4899 -1.1045 0.4873 +53023TIP3 OH269131 10.421 0.939 8.764 0.3702 0.1375 -0.4905 +53023TIP3 H169132 10.490 1.005 8.759 1.0050 -0.4235 0.5434 +53023TIP3 H269133 10.464 0.862 8.799 -0.8553 -0.1234 0.5114 +53024TIP3 OH269134 0.854 11.137 9.680 -0.4469 0.1190 -0.3400 +53024TIP3 H169135 0.902 11.056 9.695 -1.3708 -0.3311 0.3457 +53024TIP3 H269136 0.818 11.159 9.766 -0.2367 1.2355 -0.5337 +53025TIP3 OH269137 0.981 10.496 13.265 0.3116 -0.3173 0.4121 +53025TIP3 H169138 1.064 10.477 13.222 -0.6010 -0.2540 -1.4494 +53025TIP3 H269139 0.969 10.424 13.327 0.1680 -2.2081 -1.6901 +53026TIP3 OH269140 8.266 3.272 9.143 -0.1749 -0.1915 -0.4468 +53026TIP3 H169141 8.310 3.339 9.092 0.5889 -0.5606 -0.2833 +53026TIP3 H269142 8.176 3.273 9.111 0.2542 -0.3174 -1.7094 +53027TIP3 OH269143 1.208 10.670 12.153 0.9381 -0.4190 0.1326 +53027TIP3 H169144 1.183 10.729 12.224 0.2197 1.2404 -1.4293 +53027TIP3 H269145 1.292 10.704 12.121 0.1504 0.2596 -1.2781 +53028TIP3 OH269146 1.944 6.112 13.346 0.2124 0.1161 0.2292 +53028TIP3 H169147 1.918 6.103 13.254 1.1745 -2.3612 0.1103 +53028TIP3 H269148 1.864 6.139 13.391 -1.0692 -1.4965 -0.9476 +53029TIP3 OH269149 6.966 2.819 14.278 0.0728 -0.0772 0.2792 +53029TIP3 H169150 6.894 2.759 14.262 0.0342 -0.2062 0.9027 +53029TIP3 H269151 7.019 2.777 14.346 0.7005 0.0449 -0.1212 +53030TIP3 OH269152 1.276 5.084 9.419 -0.3774 0.1339 -0.6463 +53030TIP3 H169153 1.275 5.043 9.332 1.4601 -0.9259 -0.2282 +53030TIP3 H269154 1.368 5.082 9.445 -0.8732 0.5302 1.2833 +53031TIP3 OH269155 5.606 2.520 9.109 0.1062 -0.3549 -0.2096 +53031TIP3 H169156 5.586 2.610 9.082 0.8689 -0.1371 -0.0749 +53031TIP3 H269157 5.693 2.526 9.150 -1.4746 -0.4447 3.4910 +53032TIP3 OH269158 9.463 8.361 14.990 0.0062 0.0494 -0.2057 +53032TIP3 H169159 9.426 8.273 14.997 0.5228 -0.1858 -0.3472 +53032TIP3 H269160 9.485 8.384 15.081 0.7616 -0.3666 -0.2765 +53033TIP3 OH269161 8.139 4.332 10.242 0.1157 0.0510 -0.3048 +53033TIP3 H169162 8.222 4.284 10.248 1.2571 1.7687 -1.2711 +53033TIP3 H269163 8.130 4.374 10.328 0.2694 -0.0954 -0.2153 +53034TIP3 OH269164 9.559 3.016 8.342 -0.4704 0.4518 0.8753 +53034TIP3 H169165 9.567 2.921 8.350 -2.1793 -0.3673 -3.6891 +53034TIP3 H269166 9.649 3.047 8.332 0.0105 -1.3485 -1.2923 +53035TIP3 OH269167 11.417 2.575 9.254 -0.0931 -0.4270 -0.0258 +53035TIP3 H169168 11.375 2.645 9.205 -2.9397 -0.0758 2.5676 +53035TIP3 H269169 11.507 2.606 9.270 -1.0324 2.3266 0.3696 +53036TIP3 OH269170 4.628 9.568 13.570 0.6651 0.4909 -0.7216 +53036TIP3 H169171 4.587 9.568 13.483 1.3134 0.0338 -1.0323 +53036TIP3 H269172 4.708 9.620 13.558 -0.2311 2.1527 0.0963 +53037TIP3 OH269173 7.475 2.782 9.477 -0.0976 0.2627 0.3292 +53037TIP3 H169174 7.532 2.783 9.401 -1.1785 -0.0635 -0.5037 +53037TIP3 H269175 7.440 2.693 9.479 1.3915 -0.3622 2.3630 +53038TIP3 OH269176 1.671 0.125 13.131 -0.5769 0.7131 0.1363 +53038TIP3 H169177 1.581 0.129 13.163 -0.7500 0.0547 -0.2419 +53038TIP3 H269178 1.721 0.180 13.191 -1.1215 0.5787 0.7226 +53039TIP3 OH269179 3.131 6.819 8.028 -0.2742 0.5455 0.1634 +53039TIP3 H169180 3.093 6.774 7.952 0.0999 -1.0555 0.8823 +53039TIP3 H269181 3.226 6.815 8.013 -0.0552 -1.5715 1.5844 +53040TIP3 OH269182 8.781 1.253 9.297 0.3476 -0.5277 0.0961 +53040TIP3 H169183 8.695 1.275 9.333 1.3003 -0.9473 2.8347 +53040TIP3 H269184 8.834 1.331 9.310 0.7807 -0.7582 -0.2506 +53041TIP3 OH269185 1.295 7.501 13.445 -0.0629 -0.4101 0.3238 +53041TIP3 H169186 1.280 7.592 13.470 1.7635 -0.2071 0.8006 +53041TIP3 H269187 1.311 7.456 13.527 0.2138 -0.9141 -0.0024 +53042TIP3 OH269188 4.647 0.822 12.924 0.6440 0.6858 -0.3295 +53042TIP3 H169189 4.718 0.845 12.863 -0.3686 -0.1231 -1.8975 +53042TIP3 H269190 4.567 0.841 12.875 -0.2089 -0.9475 0.3547 +53043TIP3 OH269191 1.814 0.428 12.447 -1.0282 0.2784 0.5558 +53043TIP3 H169192 1.729 0.389 12.428 -0.0151 -1.6863 -0.2443 +53043TIP3 H269193 1.811 0.447 12.541 -2.2669 0.0803 0.5703 +53044TIP3 OH269194 2.856 5.097 14.448 0.4289 0.1523 -0.1728 +53044TIP3 H169195 2.810 5.015 14.465 1.2152 -0.0981 0.8253 +53044TIP3 H269196 2.792 5.152 14.403 -0.1451 -0.9621 -0.7569 +53045TIP3 OH269197 5.723 1.894 11.446 -0.2680 -0.0504 0.6941 +53045TIP3 H169198 5.672 1.868 11.370 -2.5424 -0.9347 2.4173 +53045TIP3 H269199 5.755 1.812 11.483 0.7041 0.3593 0.8008 +53046TIP3 OH269200 6.344 7.182 11.184 -0.0414 0.0866 0.1313 +53046TIP3 H169201 6.435 7.176 11.154 -0.1023 0.1091 -0.0578 +53046TIP3 H269202 6.297 7.222 11.111 -0.5746 -1.6730 -0.5364 +53047TIP3 OH269203 9.916 0.768 12.501 0.7444 -0.3511 0.3560 +53047TIP3 H169204 9.894 0.860 12.516 1.8505 0.3013 -1.6796 +53047TIP3 H269205 9.832 0.724 12.493 0.1865 0.8045 -0.3627 +53048TIP3 OH269206 2.085 4.048 10.699 0.2656 0.1342 0.1391 +53048TIP3 H169207 2.054 4.129 10.658 -1.1094 -0.6042 -0.3497 +53048TIP3 H269208 2.005 4.002 10.725 0.9887 -1.2972 -0.0582 +53049TIP3 OH269209 3.373 8.416 10.272 -0.2662 -0.3703 -0.2062 +53049TIP3 H169210 3.379 8.490 10.332 1.4052 0.5923 -1.4542 +53049TIP3 H269211 3.301 8.439 10.213 -0.7264 -0.4599 0.3174 +53050TIP3 OH269212 5.414 6.138 15.365 -0.2006 0.2030 -0.5874 +53050TIP3 H169213 5.396 6.115 15.274 0.1347 -0.2703 -0.5377 +53050TIP3 H269214 5.493 6.089 15.387 -1.0627 -0.7948 0.3894 +53051TIP3 OH269215 2.771 2.502 10.030 0.8295 -0.1786 -0.2398 +53051TIP3 H169216 2.688 2.474 9.990 2.0113 -3.2888 -0.8314 +53051TIP3 H269217 2.834 2.500 9.958 2.4266 -3.0805 1.0702 +53052TIP3 OH269218 4.262 5.556 9.582 -0.7831 0.1937 -0.4122 +53052TIP3 H169219 4.221 5.470 9.584 -0.2214 -0.0601 0.5954 +53052TIP3 H269220 4.300 5.562 9.494 -0.3188 -0.8397 -0.3020 +53053TIP3 OH269221 1.317 5.732 8.421 -0.8085 -0.1538 0.2056 +53053TIP3 H169222 1.237 5.778 8.397 -0.9463 -0.0503 0.8434 +53053TIP3 H269223 1.380 5.801 8.441 -1.4249 -0.1820 2.5282 +53054TIP3 OH269224 8.409 9.432 9.453 -0.2111 -0.1197 -0.1096 +53054TIP3 H169225 8.479 9.497 9.453 0.3536 -0.7091 -0.9086 +53054TIP3 H269226 8.385 9.423 9.360 -1.8522 0.5937 0.1979 +53055TIP3 OH269227 9.068 11.527 12.195 0.2650 -0.0558 0.2564 +53055TIP3 H169228 8.990 11.579 12.215 0.4995 0.2511 0.3855 +53055TIP3 H269229 9.034 11.444 12.161 -0.1208 0.7562 -1.4324 +53056TIP3 OH269230 5.683 5.188 14.885 0.3340 0.1517 0.6576 +53056TIP3 H169231 5.735 5.268 14.882 0.7837 -0.1683 -0.7298 +53056TIP3 H269232 5.600 5.211 14.844 0.3281 0.0102 0.5870 +53057TIP3 OH269233 0.030 9.953 8.825 0.6832 0.3223 0.0538 +53057TIP3 H169234 0.122 9.956 8.799 0.6120 -1.3493 -0.5149 +53057TIP3 H269235 0.024 10.010 8.901 1.8207 1.8469 -0.9473 +53058TIP3 OH269236 3.954 0.814 14.341 -0.2199 0.0126 0.4725 +53058TIP3 H169237 3.970 0.815 14.435 0.1188 2.4180 0.4545 +53058TIP3 H269238 3.859 0.809 14.333 -0.2209 -0.7525 0.9184 +53059TIP3 OH269239 1.648 9.858 13.370 0.0229 0.0366 0.0596 +53059TIP3 H169240 1.607 9.794 13.312 0.0409 -0.2962 0.4017 +53059TIP3 H269241 1.580 9.922 13.388 0.2845 0.6407 -1.0395 +53060TIP3 OH269242 1.752 4.817 13.696 0.5183 0.4086 -0.0535 +53060TIP3 H169243 1.675 4.808 13.752 1.5033 -0.3070 1.2408 +53060TIP3 H269244 1.758 4.733 13.650 1.6456 -0.3289 1.3736 +53061TIP3 OH269245 2.381 9.122 15.070 -0.7072 0.1366 -0.0370 +53061TIP3 H169246 2.389 9.200 15.125 1.7409 1.2788 -1.8046 +53061TIP3 H269247 2.431 9.055 15.117 2.0517 1.3218 -1.0561 +53062TIP3 OH269248 6.836 0.261 11.550 0.1288 -0.2469 0.0617 +53062TIP3 H169249 6.903 0.323 11.581 0.0312 -1.2909 2.6383 +53062TIP3 H269250 6.831 0.275 11.456 2.5274 1.2797 0.0934 +53063TIP3 OH269251 3.434 8.714 8.318 0.2729 -0.0453 -0.5006 +53063TIP3 H169252 3.388 8.649 8.266 1.6929 -1.3855 -0.1597 +53063TIP3 H269253 3.506 8.743 8.261 0.8723 -0.3236 0.0942 +53064TIP3 OH269254 10.456 1.938 13.806 -0.1678 0.0514 -0.3413 +53064TIP3 H169255 10.424 1.973 13.723 -0.3434 2.5192 0.6605 +53064TIP3 H269256 10.382 1.887 13.841 -0.3259 -0.4374 -1.3634 +53065TIP3 OH269257 11.105 2.268 14.259 -0.5220 -0.0604 0.5034 +53065TIP3 H169258 11.143 2.351 14.288 -0.1653 -0.0661 0.0610 +53065TIP3 H269259 11.017 2.291 14.228 -0.7933 -0.0071 1.2928 +53066TIP3 OH269260 4.012 5.233 7.573 0.1672 0.1448 0.6906 +53066TIP3 H169261 4.065 5.214 7.650 -0.0767 -0.6257 0.6737 +53066TIP3 H269262 4.016 5.329 7.564 1.3037 0.1278 0.8606 +53067TIP3 OH269263 7.145 10.794 9.035 0.9029 0.0447 0.7849 +53067TIP3 H169264 7.219 10.853 9.047 1.6592 -0.0379 -2.4353 +53067TIP3 H269265 7.086 10.841 8.976 -0.1335 -1.0955 0.8601 +53068TIP3 OH269266 10.232 8.326 10.958 0.9190 -0.1127 -0.3549 +53068TIP3 H169267 10.209 8.283 11.041 0.7185 1.3226 0.3558 +53068TIP3 H269268 10.289 8.263 10.914 -1.5985 -2.3450 -0.6745 +53069TIP3 OH269269 4.986 9.986 7.816 0.1381 -0.2142 0.2869 +53069TIP3 H169270 5.058 9.995 7.753 -0.7833 0.4008 -0.7024 +53069TIP3 H269271 4.949 10.074 7.823 -2.1213 -0.9582 -1.1883 +53070TIP3 OH269272 5.907 9.613 8.205 0.7122 -0.4034 -0.1259 +53070TIP3 H169273 5.868 9.671 8.271 0.2123 -1.2883 0.3703 +53070TIP3 H269274 5.992 9.589 8.242 -0.2085 -2.1735 1.0021 +53071TIP3 OH269275 6.628 8.223 8.541 0.3985 0.4244 0.5083 +53071TIP3 H169276 6.588 8.308 8.562 0.2268 0.1242 1.4449 +53071TIP3 H269277 6.555 8.167 8.516 0.6413 0.8853 -1.3541 +53072TIP3 OH269278 1.486 5.147 10.457 -0.2416 -0.2168 0.1780 +53072TIP3 H169279 1.451 5.235 10.468 -2.4035 -0.8152 -1.1953 +53072TIP3 H269280 1.559 5.157 10.397 0.4123 0.7675 1.0922 +53073TIP3 OH269281 1.881 9.994 9.053 -0.0672 0.5798 -0.3454 +53073TIP3 H169282 1.906 10.070 9.001 -2.5521 0.6696 -1.5656 +53073TIP3 H269283 1.830 9.940 8.993 -0.3731 -0.8876 1.1619 +53074TIP3 OH269284 9.050 2.613 7.805 -0.6651 0.3564 0.2131 +53074TIP3 H169285 9.024 2.702 7.780 -1.8199 -0.4389 -1.6295 +53074TIP3 H269286 9.031 2.560 7.728 1.6272 -1.2245 0.6290 +53075TIP3 OH269287 4.304 2.121 8.123 0.4045 -0.0377 -0.1247 +53075TIP3 H169288 4.262 2.057 8.067 1.5554 0.5332 -1.7090 +53075TIP3 H269289 4.390 2.084 8.142 0.1364 -0.1041 1.0974 +53076TIP3 OH269290 7.326 5.835 13.695 -0.4741 0.5118 -0.1553 +53076TIP3 H169291 7.420 5.817 13.703 -0.6387 0.2504 1.4861 +53076TIP3 H269292 7.320 5.903 13.628 0.9341 0.9475 0.1302 +53077TIP3 OH269293 3.163 3.108 13.637 0.2633 0.2460 -0.0380 +53077TIP3 H169294 3.103 3.173 13.600 -2.1449 -0.9054 1.5361 +53077TIP3 H269295 3.229 3.095 13.569 -0.4645 2.6332 -1.3141 +53078TIP3 OH269296 1.678 6.850 10.014 -0.2819 -0.2482 0.0591 +53078TIP3 H169297 1.586 6.859 9.989 -0.1144 -1.0651 -0.9379 +53078TIP3 H269298 1.695 6.756 10.009 1.6733 0.1106 -3.9079 +53079TIP3 OH269299 3.158 4.889 9.138 0.2894 -0.4160 0.5050 +53079TIP3 H169300 3.119 4.880 9.225 -1.3308 -1.8154 -0.3287 +53079TIP3 H269301 3.086 4.913 9.081 1.2259 -0.0890 -0.5749 +53080TIP3 OH269302 8.741 2.786 14.869 0.5297 0.0071 -0.6279 +53080TIP3 H169303 8.647 2.793 14.852 0.4166 -1.7202 -0.9179 +53080TIP3 H269304 8.755 2.839 14.948 -0.8496 -0.4042 -0.0810 +53081TIP3 OH269305 1.696 2.230 12.163 -0.3233 -0.0617 0.3368 +53081TIP3 H169306 1.786 2.253 12.188 -0.2148 -0.2082 0.0802 +53081TIP3 H269307 1.706 2.164 12.095 -0.6132 0.7539 -0.5143 +53082TIP3 OH269308 5.400 11.284 10.543 0.0797 0.2844 0.4404 +53082TIP3 H169309 5.356 11.351 10.491 -1.0279 -0.6194 0.1427 +53082TIP3 H269310 5.399 11.318 10.633 -1.0633 0.3992 0.4005 +53083TIP3 OH269311 9.028 9.416 7.804 -0.2654 0.0981 -0.1266 +53083TIP3 H169312 8.972 9.339 7.803 -1.1763 0.7417 -0.6451 +53083TIP3 H269313 9.075 9.411 7.888 0.5668 -1.6090 -0.6592 +53084TIP3 OH269314 8.043 5.780 10.604 -0.3789 0.2337 -0.2558 +53084TIP3 H169315 8.034 5.801 10.697 -0.1315 -0.1896 -0.1304 +53084TIP3 H269316 8.117 5.833 10.575 0.6126 -0.8453 0.1964 +53085TIP3 OH269317 5.516 4.379 12.817 0.3572 -0.1538 -0.0516 +53085TIP3 H169318 5.433 4.418 12.788 -0.1244 -0.2730 1.1227 +53085TIP3 H269319 5.492 4.292 12.848 0.5782 0.4982 2.0872 +53086TIP3 OH269320 1.258 1.065 12.115 0.0489 -0.0912 -0.3790 +53086TIP3 H169321 1.165 1.058 12.135 0.1560 0.8402 0.5975 +53086TIP3 H269322 1.293 0.977 12.127 -0.5496 -0.2589 0.1579 +53087TIP3 OH269323 8.402 7.452 9.618 -0.1359 -0.1394 0.3573 +53087TIP3 H169324 8.340 7.393 9.574 0.6284 0.0863 -1.1018 +53087TIP3 H269325 8.401 7.531 9.564 0.9931 0.0764 0.6297 +53088TIP3 OH269326 1.280 10.509 13.207 0.3479 -0.1313 -0.0857 +53088TIP3 H169327 1.236 10.546 13.284 0.1653 -1.2780 0.3817 +53088TIP3 H269328 1.367 10.549 13.208 0.3326 -0.1003 0.6917 +53089TIP3 OH269329 2.005 0.223 13.074 0.2182 0.1762 -0.0546 +53089TIP3 H169330 2.039 0.148 13.124 0.3849 -0.4056 -1.0235 +53089TIP3 H269331 1.964 0.184 12.997 -2.3322 0.8760 0.8450 +53090TIP3 OH269332 10.362 6.102 13.283 0.0202 0.5576 0.1335 +53090TIP3 H169333 10.454 6.108 13.259 -0.1035 -0.0935 -0.5609 +53090TIP3 H269334 10.328 6.032 13.227 -1.0478 1.2527 -0.1125 +53091TIP3 OH269335 0.239 2.823 13.280 0.0241 -0.2774 0.9349 +53091TIP3 H169336 0.317 2.774 13.254 0.2802 -0.2428 1.6163 +53091TIP3 H269337 0.269 2.880 13.351 0.0190 1.7455 -0.6015 +53092TIP3 OH269338 7.908 3.762 12.693 -0.3315 -0.5739 -0.3219 +53092TIP3 H169339 7.957 3.778 12.773 0.5340 -0.3124 -0.8922 +53092TIP3 H269340 7.902 3.666 12.688 1.0109 -0.6540 -0.7583 +53093TIP3 OH269341 5.335 0.411 13.780 0.1551 0.0351 -0.2545 +53093TIP3 H169342 5.387 0.472 13.831 1.1664 0.9963 -2.3239 +53093TIP3 H269343 5.253 0.402 13.830 0.9326 1.1613 1.3190 +53094TIP3 OH269344 5.682 2.162 10.524 -0.4807 -0.3989 -0.2254 +53094TIP3 H169345 5.615 2.109 10.482 -1.9055 0.5707 0.7489 +53094TIP3 H269346 5.716 2.218 10.454 1.1629 -2.5761 -1.3168 +53095TIP3 OH269347 9.684 10.463 10.350 -0.7681 0.2811 0.5453 +53095TIP3 H169348 9.665 10.386 10.404 0.1533 -0.1642 0.2531 +53095TIP3 H269349 9.611 10.522 10.366 -2.8863 -1.6702 -1.1569 +53096TIP3 OH269350 2.791 10.198 12.418 -0.1204 0.0264 -0.3177 +53096TIP3 H169351 2.816 10.107 12.433 2.8410 1.1530 2.7981 +53096TIP3 H269352 2.732 10.219 12.490 0.6112 0.9950 0.0295 +53097TIP3 OH269353 6.244 9.645 9.813 -0.6303 0.5217 -0.4579 +53097TIP3 H169354 6.267 9.703 9.885 -0.2131 -0.1639 -0.0255 +53097TIP3 H269355 6.149 9.635 9.819 -0.5328 0.0114 0.3621 +53098TIP3 OH269356 7.041 6.612 15.532 0.3444 -0.1327 0.1609 +53098TIP3 H169357 6.973 6.627 15.467 0.9204 -0.5499 -0.5449 +53098TIP3 H269358 7.010 6.659 15.610 -1.5813 -1.6741 0.4148 +53099TIP3 OH269359 6.444 0.829 15.002 -0.0330 0.2241 0.4965 +53099TIP3 H169360 6.389 0.817 15.080 -0.7971 -0.3345 -0.1122 +53099TIP3 H269361 6.531 0.848 15.037 -1.2136 5.0852 1.6160 +53100TIP3 OH269362 9.195 10.332 12.955 0.5871 -0.3029 -0.5267 +53100TIP3 H169363 9.226 10.244 12.979 0.8263 -0.0668 0.0636 +53100TIP3 H269364 9.275 10.385 12.950 0.2564 0.6003 2.2085 +53101TIP3 OH269365 10.643 10.188 7.944 0.3487 0.0892 0.2051 +53101TIP3 H169366 10.574 10.220 7.886 -1.3990 1.4676 2.8572 +53101TIP3 H269367 10.718 10.245 7.925 -0.6316 1.4349 0.2146 +53102TIP3 OH269368 10.332 3.483 13.038 0.8151 -0.5663 0.1199 +53102TIP3 H169369 10.265 3.475 13.105 1.6222 -1.2142 0.8886 +53102TIP3 H269370 10.386 3.404 13.049 0.9048 -0.7377 -1.3640 +53103TIP3 OH269371 0.573 2.744 8.019 -0.1703 0.3158 0.0683 +53103TIP3 H169372 0.627 2.691 7.961 1.0630 0.3977 1.0836 +53103TIP3 H269373 0.483 2.721 7.997 0.3131 -1.5983 -0.0523 +53104TIP3 OH269374 2.378 7.007 15.122 -0.3555 0.1565 -0.0607 +53104TIP3 H169375 2.360 6.913 15.109 2.4673 -0.4222 -0.4511 +53104TIP3 H269376 2.457 7.023 15.071 -1.8680 3.2956 -1.7278 +53105TIP3 OH269377 11.500 6.432 9.857 0.1800 0.4258 -0.2848 +53105TIP3 H169378 11.487 6.456 9.948 0.0945 -0.2598 -0.1128 +53105TIP3 H269379 11.438 6.362 9.841 1.7034 -1.0025 -0.2228 +53106TIP3 OH269380 3.087 4.715 11.867 0.1213 -0.1069 0.5107 +53106TIP3 H169381 3.101 4.765 11.947 -1.2207 -2.6364 2.4594 +53106TIP3 H269382 3.124 4.629 11.886 -0.8182 -0.9766 -1.3650 +53107TIP3 OH269383 0.204 1.060 9.149 -0.3430 0.4283 0.0508 +53107TIP3 H169384 0.175 1.028 9.064 -0.7054 -0.6375 0.5596 +53107TIP3 H269385 0.278 1.118 9.129 -0.2986 0.0405 -0.9638 +53108TIP3 OH269386 0.898 11.109 13.427 0.1381 -0.1814 -0.5459 +53108TIP3 H169387 0.820 11.062 13.459 -0.0142 -0.4110 -1.2347 +53108TIP3 H269388 0.970 11.047 13.438 0.1403 -0.1452 -0.3530 +53109TIP3 OH269389 9.962 1.260 14.432 -0.0844 -0.0931 0.4576 +53109TIP3 H169390 10.053 1.281 14.455 0.5634 -0.9838 -1.0980 +53109TIP3 H269391 9.909 1.314 14.491 1.4473 0.5307 1.3286 +53110TIP3 OH269392 11.366 2.169 9.333 -0.3706 0.3439 0.1131 +53110TIP3 H169393 11.341 2.078 9.312 -1.2404 0.4509 0.6124 +53110TIP3 H269394 11.405 2.163 9.420 -1.4117 0.5717 0.6190 +53111TIP3 OH269395 10.742 9.732 10.787 0.5329 0.3113 -0.4861 +53111TIP3 H169396 10.806 9.794 10.821 -1.2351 1.0105 1.8720 +53111TIP3 H269397 10.747 9.742 10.692 2.0580 2.2422 -0.2654 +53112TIP3 OH269398 7.957 2.954 10.588 -0.1436 -0.0400 1.0926 +53112TIP3 H169399 8.052 2.957 10.579 -0.3017 0.8748 -0.5894 +53112TIP3 H269400 7.941 2.883 10.651 1.7372 1.3793 3.3200 +53113TIP3 OH269401 1.226 2.243 8.383 -0.1442 -0.3275 0.7601 +53113TIP3 H169402 1.228 2.261 8.477 1.2103 1.0983 0.4872 +53113TIP3 H269403 1.154 2.295 8.350 -0.5190 -0.7047 0.9657 +53114TIP3 OH269404 2.975 11.126 11.779 -0.1076 -0.5515 -0.2416 +53114TIP3 H169405 3.048 11.187 11.772 -0.5252 0.0314 0.3190 +53114TIP3 H269406 2.976 11.096 11.870 -0.6259 -0.4554 -0.1985 +53115TIP3 OH269407 4.587 7.503 11.423 0.2139 0.2847 -0.3208 +53115TIP3 H169408 4.581 7.511 11.519 1.0115 -0.3200 -0.2117 +53115TIP3 H269409 4.676 7.530 11.402 0.3591 -0.5126 -0.7828 +53116TIP3 OH269410 5.843 11.112 12.364 -0.2963 -0.0625 0.1567 +53116TIP3 H169411 5.829 11.038 12.305 -0.0622 0.8846 -1.1377 +53116TIP3 H269412 5.862 11.072 12.449 -1.3412 -1.4591 -0.2336 +53117TIP3 OH269413 0.661 1.262 13.391 0.2145 -0.0203 -0.2678 +53117TIP3 H169414 0.575 1.239 13.426 -1.1932 2.3086 -1.9721 +53117TIP3 H269415 0.702 1.178 13.371 -1.2575 -1.2141 1.4205 +53118TIP3 OH269416 3.495 9.339 9.797 -0.5876 0.4041 0.1223 +53118TIP3 H169417 3.541 9.419 9.772 0.6289 -0.4067 -0.3193 +53118TIP3 H269418 3.507 9.280 9.722 0.7923 -1.1137 1.4587 +53119TIP3 OH269419 4.909 8.763 12.595 -0.3460 -0.0005 -0.3472 +53119TIP3 H169420 4.948 8.746 12.510 1.5437 0.3040 0.4052 +53119TIP3 H269421 4.959 8.837 12.630 -1.7238 0.5121 0.6277 +53120TIP3 OH269422 8.001 5.166 14.543 -0.1235 0.1897 -0.2200 +53120TIP3 H169423 7.937 5.178 14.472 0.0205 2.2507 -0.0614 +53120TIP3 H269424 8.044 5.251 14.550 0.6932 -0.3470 1.5548 +53121TIP3 OH269425 5.619 1.134 13.022 -0.2472 -0.1181 0.0500 +53121TIP3 H169426 5.684 1.076 12.983 0.6614 -0.1111 1.4776 +53121TIP3 H269427 5.586 1.085 13.098 -0.2482 0.7905 0.6560 +53122TIP3 OH269428 9.019 8.293 11.018 0.0049 0.1962 -0.9460 +53122TIP3 H169429 9.095 8.300 11.075 0.5320 -0.5665 -1.5349 +53122TIP3 H269430 9.032 8.212 10.969 -1.9483 -0.7832 0.0308 +53123TIP3 OH269431 6.227 6.182 14.474 0.2921 0.2598 -0.3424 +53123TIP3 H169432 6.168 6.254 14.451 -1.5123 -0.9308 0.2859 +53123TIP3 H269433 6.243 6.136 14.392 -0.9003 -0.2503 -0.3175 +53124TIP3 OH269434 8.030 9.387 9.986 -0.5371 0.0556 -0.7612 +53124TIP3 H169435 8.002 9.405 10.076 1.2963 0.0991 -0.1640 +53124TIP3 H269436 8.033 9.292 9.980 -0.4544 0.0543 -0.7042 +53125TIP3 OH269437 1.107 3.436 8.962 -0.0745 -0.0392 0.2105 +53125TIP3 H169438 1.095 3.490 8.884 0.2082 1.1883 0.9788 +53125TIP3 H269439 1.019 3.428 8.999 -0.4231 -1.6932 -0.8735 +53126TIP3 OH269440 6.510 8.380 14.804 0.0658 -0.3069 -0.3201 +53126TIP3 H169441 6.484 8.409 14.716 0.3964 2.6268 0.4518 +53126TIP3 H269442 6.584 8.437 14.827 2.3470 -3.3318 0.5435 +53127TIP3 OH269443 8.113 8.313 12.457 0.2421 -0.2372 0.0151 +53127TIP3 H169444 8.052 8.372 12.502 -0.8368 -2.3432 1.4698 +53127TIP3 H269445 8.198 8.334 12.494 -0.6939 -2.3905 3.8476 +53128TIP3 OH269446 6.586 6.218 9.920 -0.5343 0.2537 -0.4587 +53128TIP3 H169447 6.583 6.250 9.830 -0.8760 1.4253 -0.0522 +53128TIP3 H269448 6.645 6.279 9.965 -0.1904 -0.4512 0.0604 +53129TIP3 OH269449 6.685 2.864 11.395 0.3236 -0.2494 0.0716 +53129TIP3 H169450 6.609 2.909 11.433 -0.5687 -0.4851 -1.3805 +53129TIP3 H269451 6.760 2.912 11.429 -0.5546 1.4654 -0.2898 +53130TIP3 OH269452 7.360 5.653 12.822 0.1277 0.0800 -0.1545 +53130TIP3 H169453 7.291 5.685 12.881 -0.0524 0.2408 -0.4511 +53130TIP3 H269454 7.435 5.639 12.879 -0.1759 -0.1873 0.1935 +53131TIP3 OH269455 3.258 9.196 13.756 0.1654 0.2372 0.1171 +53131TIP3 H169456 3.265 9.281 13.713 -2.5593 0.7012 0.3968 +53131TIP3 H269457 3.226 9.216 13.844 -0.2014 -1.0536 0.2986 +53132TIP3 OH269458 11.105 4.432 11.052 0.0305 -0.4626 0.1448 +53132TIP3 H169459 11.123 4.517 11.093 0.5195 -0.1658 -0.6788 +53132TIP3 H269460 11.188 4.384 11.057 0.5311 0.1330 -1.8019 +53133TIP3 OH269461 8.009 7.557 10.475 -0.2510 -0.4570 -0.1717 +53133TIP3 H169462 7.947 7.484 10.470 -0.0896 -0.6968 1.1039 +53133TIP3 H269463 7.969 7.625 10.420 -1.1494 -0.9610 -0.1680 +53134TIP3 OH269464 9.863 9.048 9.719 -0.0951 -0.2417 -0.2147 +53134TIP3 H169465 9.867 9.104 9.796 -0.1098 0.5222 -0.7660 +53134TIP3 H269466 9.821 8.967 9.751 -1.9094 0.7939 0.1356 +53135TIP3 OH269467 1.301 3.144 11.421 -0.5848 0.3781 0.4087 +53135TIP3 H169468 1.385 3.127 11.380 -0.3043 0.8881 0.7598 +53135TIP3 H269469 1.322 3.174 11.509 -1.1899 -0.9625 1.0388 +53136TIP3 OH269470 11.301 0.230 13.375 0.5146 0.2327 0.1162 +53136TIP3 H169471 11.301 0.272 13.288 -0.0964 1.1891 0.5541 +53136TIP3 H269472 11.318 0.302 13.436 2.3644 -0.6541 0.7237 +53137TIP3 OH269473 11.126 10.956 12.781 -0.0939 -0.2317 -0.0140 +53137TIP3 H169474 11.199 10.965 12.720 -0.8741 -1.8347 -1.2719 +53137TIP3 H269475 11.127 11.037 12.832 2.3041 -0.0468 -0.2301 +53138TIP3 OH269476 5.223 3.310 8.800 0.6576 -0.1309 -0.3607 +53138TIP3 H169477 5.171 3.324 8.720 1.8894 0.3375 -1.1136 +53138TIP3 H269478 5.209 3.390 8.851 1.2670 0.3565 -0.9377 +53139TIP3 OH269479 10.666 11.559 13.624 -0.0111 0.1010 0.1947 +53139TIP3 H169480 10.655 11.482 13.680 -0.9878 0.8335 1.0488 +53139TIP3 H269481 10.748 11.598 13.653 0.3697 -0.4714 -0.0827 +53140TIP3 OH269482 7.935 3.680 11.254 -0.6683 0.0578 0.2336 +53140TIP3 H169483 7.937 3.592 11.217 0.6007 -0.1180 0.6911 +53140TIP3 H269484 7.944 3.667 11.348 -0.1689 0.6919 0.2763 +53141TIP3 OH269485 10.243 11.290 10.724 0.2168 -0.9113 0.4334 +53141TIP3 H169486 10.179 11.360 10.710 0.8416 -0.2078 1.0561 +53141TIP3 H269487 10.218 11.223 10.660 1.8054 1.3791 -2.9323 +53142TIP3 OH269488 4.498 0.372 13.385 0.4702 -0.2029 -0.0691 +53142TIP3 H169489 4.507 0.302 13.320 0.4312 -0.8596 0.6206 +53142TIP3 H269490 4.404 0.376 13.402 0.4772 -0.0087 -0.0821 +53143TIP3 OH269491 2.269 11.414 10.043 -0.0284 0.0159 -0.1035 +53143TIP3 H169492 2.306 11.328 10.063 -1.2131 -0.5263 -0.1314 +53143TIP3 H269493 2.214 11.435 10.119 0.1261 0.6755 -0.1704 +53144TIP3 OH269494 5.576 5.978 16.108 0.7113 0.0531 -0.1039 +53144TIP3 H169495 5.495 5.943 16.071 0.0921 1.8324 -0.5401 +53144TIP3 H269496 5.622 6.016 16.033 0.1756 2.3187 0.6296 +53145TIP3 OH269497 10.256 8.233 11.658 0.9235 -0.1739 -0.0742 +53145TIP3 H169498 10.180 8.176 11.651 0.7998 0.1068 -1.2365 +53145TIP3 H269499 10.305 8.199 11.733 0.7904 -1.7362 -0.6691 +53146TIP3 OH269500 5.386 8.881 13.982 0.0892 0.5951 -0.0794 +53146TIP3 H169501 5.476 8.905 14.003 0.3327 0.0234 -0.4327 +53146TIP3 H269502 5.376 8.905 13.889 0.8967 -2.1286 -0.9729 +53147TIP3 OH269503 4.830 2.761 10.821 -0.3003 -0.5061 -0.6560 +53147TIP3 H169504 4.915 2.775 10.779 -0.4416 0.4116 -0.6642 +53147TIP3 H269505 4.833 2.814 10.901 -0.4252 -1.4185 -0.0256 +53148TIP3 OH269506 11.502 9.222 14.470 -0.1587 -0.6243 -0.7186 +53148TIP3 H169507 11.560 9.152 14.440 -0.0552 -0.4849 -0.8455 +53148TIP3 H269508 11.437 9.232 14.400 0.7592 0.4859 -1.4467 +53149TIP3 OH269509 7.916 0.964 14.506 0.2476 0.0665 -0.0254 +53149TIP3 H169510 7.954 0.987 14.590 -1.0055 0.2492 0.5199 +53149TIP3 H269511 7.979 0.904 14.467 0.5730 -0.5043 1.3149 +53150TIP3 OH269512 5.568 1.976 7.168 0.1091 0.1845 0.5200 +53150TIP3 H169513 5.487 1.996 7.216 -0.6088 0.0362 -0.5970 +53150TIP3 H269514 5.622 2.054 7.179 -0.3475 0.4464 0.9415 +53151TIP3 OH269515 6.825 5.917 10.599 -0.5794 -0.4940 0.4162 +53151TIP3 H169516 6.840 5.881 10.686 0.4687 -0.7186 0.1538 +53151TIP3 H269517 6.910 5.913 10.556 -0.5788 1.5947 0.1071 +53152TIP3 OH269518 0.100 3.876 12.645 -0.9836 -0.2125 -0.2941 +53152TIP3 H169519 0.072 3.798 12.691 -1.1125 -0.0825 -0.1517 +53152TIP3 H269520 0.151 3.844 12.570 -0.3467 -0.4101 0.2169 +53153TIP3 OH269521 5.197 4.726 13.763 0.2505 -0.7493 -0.3664 +53153TIP3 H169522 5.261 4.758 13.699 0.3885 -1.5588 -0.6464 +53153TIP3 H269523 5.228 4.759 13.847 0.6232 -0.5152 -0.5937 +53154TIP3 OH269524 9.552 10.880 11.844 0.2823 -0.1644 0.5199 +53154TIP3 H169525 9.589 10.914 11.762 -0.9729 0.7136 0.2812 +53154TIP3 H269526 9.494 10.950 11.874 -0.4470 -1.1096 1.3507 +53155TIP3 OH269527 3.051 4.180 9.611 0.5780 -0.6902 -0.0981 +53155TIP3 H169528 3.008 4.095 9.611 1.2243 -1.0245 -0.4227 +53155TIP3 H269529 2.980 4.243 9.626 0.1227 -1.2942 0.3182 +53156TIP3 OH269530 2.330 7.501 14.439 0.1640 -0.3052 0.0042 +53156TIP3 H169531 2.415 7.546 14.436 -0.3365 0.6188 -0.6772 +53156TIP3 H269532 2.297 7.507 14.349 -0.0028 -1.8931 -0.0684 +53157TIP3 OH269533 7.335 4.875 11.802 -0.1166 -0.6009 -0.3832 +53157TIP3 H169534 7.343 4.853 11.709 0.7497 0.6557 -0.6309 +53157TIP3 H269535 7.409 4.830 11.844 -1.0073 -1.8949 -0.1253 +53158TIP3 OH269536 3.571 10.687 13.102 -0.2790 0.5611 -0.3330 +53158TIP3 H169537 3.483 10.677 13.139 -0.1009 -0.6034 -0.1807 +53158TIP3 H269538 3.622 10.727 13.172 0.1077 -1.8081 0.8472 +53159TIP3 OH269539 0.101 11.307 9.201 0.1174 0.1743 -0.5103 +53159TIP3 H169540 0.113 11.394 9.238 2.6441 -0.8678 1.4249 +53159TIP3 H269541 0.088 11.250 9.278 -1.5828 -1.1932 -1.7217 +53160TIP3 OH269542 8.085 3.124 13.328 0.0024 0.4854 -0.5266 +53160TIP3 H169543 8.051 3.036 13.345 -0.2872 0.9114 1.3191 +53160TIP3 H269544 8.178 3.119 13.348 -0.3657 1.0240 1.6317 +53161TIP3 OH269545 3.473 4.571 13.638 0.1790 -0.0576 0.1065 +53161TIP3 H169546 3.442 4.660 13.653 -1.2875 -0.0227 -2.5600 +53161TIP3 H269547 3.399 4.515 13.663 2.0572 -0.9302 4.6690 +53162TIP3 OH269548 1.083 6.877 8.810 -0.3643 0.1980 -0.1223 +53162TIP3 H169549 1.140 6.801 8.816 0.2268 0.4997 -1.6348 +53162TIP3 H269550 1.117 6.938 8.876 -0.1774 -0.3989 0.3466 +53163TIP3 OH269551 1.467 0.330 11.565 -0.2918 0.1508 -0.2824 +53163TIP3 H169552 1.534 0.390 11.529 0.5006 0.3755 1.4642 +53163TIP3 H269553 1.421 0.297 11.488 1.4040 0.5035 -1.5107 +53164TIP3 OH269554 0.784 4.308 11.729 -0.0487 -0.3218 -0.2020 +53164TIP3 H169555 0.741 4.222 11.732 -1.6309 0.3867 3.6286 +53164TIP3 H269556 0.874 4.291 11.758 -0.6769 -0.6249 1.6919 +53165TIP3 OH269557 0.998 4.353 13.389 0.7757 -0.3240 0.1974 +53165TIP3 H169558 1.001 4.447 13.374 -1.0166 -0.3697 -0.6917 +53165TIP3 H269559 1.087 4.322 13.372 1.5755 1.2794 1.2285 +53166TIP3 OH269560 1.177 0.687 10.798 0.1309 0.4817 -0.1183 +53166TIP3 H169561 1.169 0.686 10.703 -1.4933 -1.8631 -0.0569 +53166TIP3 H269562 1.271 0.683 10.814 0.3888 -1.6406 -1.7187 +53167TIP3 OH269563 10.920 3.344 12.290 0.3232 0.6327 -0.3624 +53167TIP3 H169564 10.849 3.390 12.336 1.6132 2.3582 0.0443 +53167TIP3 H269565 10.888 3.334 12.200 -1.8766 -1.9716 0.5805 +53168TIP3 OH269566 4.108 3.597 14.704 0.0001 0.3618 -0.1459 +53168TIP3 H169567 4.195 3.573 14.671 0.3333 0.2579 0.7568 +53168TIP3 H269568 4.074 3.660 14.640 0.9598 0.7966 -0.2503 +53169TIP3 OH269569 0.452 1.897 14.602 0.4715 0.5065 0.0311 +53169TIP3 H169570 0.474 1.928 14.690 -1.8668 -0.6616 1.1374 +53169TIP3 H269571 0.396 1.966 14.566 0.3235 0.3778 0.0124 +53170TIP3 OH269572 10.151 10.756 13.804 -0.4475 -0.7036 -0.1862 +53170TIP3 H169573 10.198 10.675 13.786 -1.7166 -1.2713 -1.1926 +53170TIP3 H269574 10.083 10.731 13.867 2.0232 0.6299 3.2480 +53171TIP3 OH269575 3.346 6.210 12.118 0.0590 -0.3955 0.5664 +53171TIP3 H169576 3.359 6.236 12.209 -0.2958 0.2240 0.4415 +53171TIP3 H269577 3.430 6.170 12.092 0.7671 1.0048 0.6287 +53172TIP3 OH269578 8.469 10.818 10.875 -0.5077 0.0233 0.0419 +53172TIP3 H169579 8.494 10.775 10.793 -0.7455 1.5545 -0.8568 +53172TIP3 H269580 8.547 10.865 10.902 -1.1322 1.5386 -0.6545 +53173TIP3 OH269581 6.530 5.726 13.637 0.1296 0.3589 0.0252 +53173TIP3 H169582 6.570 5.677 13.566 2.5546 1.7902 0.2637 +53173TIP3 H269583 6.589 5.801 13.650 0.3396 -0.2644 4.0847 +53174TIP3 OH269584 0.591 10.399 9.276 -0.0656 0.0592 0.0943 +53174TIP3 H169585 0.568 10.443 9.358 0.2708 -0.7675 0.6479 +53174TIP3 H269586 0.595 10.469 9.211 -1.1745 0.6223 0.6062 +53175TIP3 OH269587 1.353 1.295 7.896 0.0603 -0.1469 0.6092 +53175TIP3 H169588 1.328 1.366 7.955 0.8288 0.7809 -0.1487 +53175TIP3 H269589 1.427 1.252 7.940 0.0556 -0.0280 0.7335 +53176TIP3 OH269590 3.076 4.522 13.350 -0.8077 0.6301 0.2341 +53176TIP3 H169591 3.098 4.504 13.258 -2.0595 -2.2719 0.3831 +53176TIP3 H269592 2.982 4.542 13.348 -0.8305 0.5922 0.8746 +53177TIP3 OH269593 7.546 6.612 13.644 0.3929 0.1398 -0.1762 +53177TIP3 H169594 7.512 6.632 13.731 1.8626 -1.0062 0.6929 +53177TIP3 H269595 7.534 6.694 13.595 0.8903 1.2916 1.5288 +53178TIP3 OH269596 5.803 2.341 11.496 0.5554 -0.3494 0.0520 +53178TIP3 H169597 5.856 2.358 11.418 1.6578 -1.3764 0.5529 +53178TIP3 H269598 5.726 2.294 11.462 -0.3991 1.6906 -0.7566 +53179TIP3 OH269599 3.251 5.614 11.826 0.2072 0.7167 0.1412 +53179TIP3 H169600 3.288 5.536 11.868 3.7586 1.0593 -1.9559 +53179TIP3 H269601 3.163 5.620 11.861 0.5882 -2.8531 2.2198 +53180TIP3 OH269602 4.445 10.315 8.795 0.4003 0.2936 0.1411 +53180TIP3 H169603 4.529 10.272 8.780 -0.6572 -1.2828 -1.7368 +53180TIP3 H269604 4.448 10.393 8.741 1.1551 1.0390 1.2017 +53181TIP3 OH269605 11.005 0.723 10.558 -0.1277 -0.0194 0.5814 +53181TIP3 H169606 10.980 0.798 10.612 0.5568 1.2958 -0.8317 +53181TIP3 H269607 11.091 0.697 10.593 -0.3335 -0.1093 1.0316 +53182TIP3 OH269608 6.262 6.911 13.438 0.0503 -0.2429 0.3435 +53182TIP3 H169609 6.220 6.996 13.430 -0.3338 -0.3925 0.7148 +53182TIP3 H269610 6.349 6.930 13.473 -1.0381 -0.1824 3.2902 +53183TIP3 OH269611 2.144 8.039 8.459 0.3710 -0.2485 -0.2392 +53183TIP3 H169612 2.206 7.966 8.464 0.6873 -0.0899 -1.5514 +53183TIP3 H269613 2.107 8.034 8.371 0.1758 0.9891 -0.2525 +53184TIP3 OH269614 7.297 0.571 10.632 -0.5766 0.4303 0.1732 +53184TIP3 H169615 7.243 0.530 10.564 0.7452 -2.2863 0.6079 +53184TIP3 H269616 7.325 0.654 10.593 -1.5740 -0.0689 -1.7468 +53185TIP3 OH269617 2.948 1.998 10.033 0.3033 0.1097 -0.3575 +53185TIP3 H169618 2.908 1.912 10.023 -1.2264 0.6577 0.7443 +53185TIP3 H269619 2.906 2.053 9.966 0.4849 0.2750 -0.3401 +53186TIP3 OH269620 0.231 0.261 9.821 -0.3763 -0.5818 0.2850 +53186TIP3 H169621 0.221 0.259 9.916 0.5616 -0.5573 0.3902 +53186TIP3 H269622 0.325 0.254 9.807 -0.5534 -1.2815 -0.6650 +53187TIP3 OH269623 11.245 3.780 13.204 0.3321 0.0723 0.2771 +53187TIP3 H169624 11.301 3.718 13.157 0.4397 -0.3037 0.8816 +53187TIP3 H269625 11.257 3.863 13.158 1.9905 0.1925 0.8612 +53188TIP3 OH269626 1.142 10.968 10.899 -0.4136 -0.2394 -0.1502 +53188TIP3 H169627 1.125 11.056 10.866 -1.3007 -0.0014 0.8703 +53188TIP3 H269628 1.147 10.913 10.820 1.4539 0.8996 -0.8652 +53189TIP3 OH269629 4.445 2.497 11.974 -0.4878 0.4467 -0.5187 +53189TIP3 H169630 4.403 2.580 11.996 1.5090 1.1272 1.0603 +53189TIP3 H269631 4.467 2.458 12.058 -0.0520 -0.9714 -1.2569 +53190TIP3 OH269632 10.349 3.503 12.643 -0.6488 0.8771 -0.0894 +53190TIP3 H169633 10.364 3.436 12.710 -1.4897 -0.1219 -0.8625 +53190TIP3 H269634 10.359 3.586 12.689 -1.8592 0.2224 1.4305 +53191TIP3 OH269635 8.420 4.915 11.460 0.4110 -0.4589 0.1099 +53191TIP3 H169636 8.434 4.828 11.497 0.3312 -0.4020 0.2752 +53191TIP3 H269637 8.476 4.972 11.512 -0.1482 -0.2867 0.5405 +53192TIP3 OH269638 9.599 1.540 14.505 -0.4741 0.1032 0.6383 +53192TIP3 H169639 9.562 1.525 14.592 0.6379 0.8724 1.2552 +53192TIP3 H269640 9.534 1.502 14.445 -0.5572 -1.8164 1.8477 +53193TIP3 OH269641 9.668 6.334 9.250 0.1375 0.6743 0.1667 +53193TIP3 H169642 9.583 6.327 9.291 0.3351 -0.7296 0.3896 +53193TIP3 H269643 9.730 6.299 9.314 0.7027 0.3545 -0.5279 +53194TIP3 OH269644 6.118 3.197 10.603 -0.3938 0.4391 0.3524 +53194TIP3 H169645 6.162 3.214 10.686 0.1118 -3.3956 1.0805 +53194TIP3 H269646 6.185 3.212 10.536 0.0767 0.7824 0.8947 +53195TIP3 OH269647 10.883 3.468 9.907 -0.2764 -0.3976 -0.5650 +53195TIP3 H169648 10.917 3.391 9.952 0.8771 -0.2605 -1.1650 +53195TIP3 H269649 10.826 3.433 9.839 -2.3214 -0.5999 1.1461 +53196TIP3 OH269650 8.552 3.278 15.005 0.1559 0.7848 1.0836 +53196TIP3 H169651 8.643 3.276 14.975 -0.4289 0.4713 -0.8696 +53196TIP3 H269652 8.534 3.189 15.034 0.1028 0.4667 0.1327 +53197TIP3 OH269653 7.088 1.290 12.416 0.0269 0.2953 -0.3109 +53197TIP3 H169654 7.181 1.302 12.397 -0.3297 1.7056 -1.3782 +53197TIP3 H269655 7.043 1.326 12.340 -1.4025 -0.6966 0.0177 +53198TIP3 OH269656 9.001 5.966 13.796 -0.1984 -0.5999 -0.3135 +53198TIP3 H169657 9.061 5.912 13.848 2.0806 1.2464 -0.8753 +53198TIP3 H269658 8.967 5.906 13.730 -1.6868 -2.5324 2.0351 +53199TIP3 OH269659 8.131 3.217 10.030 0.0537 0.1333 -0.0618 +53199TIP3 H169660 8.224 3.197 10.015 0.0772 0.9267 -1.1659 +53199TIP3 H269661 8.094 3.136 10.063 0.8037 -0.7235 -1.2399 +53200TIP3 OH269662 3.853 9.797 13.028 0.0868 0.3025 0.0197 +53200TIP3 H169663 3.907 9.735 13.077 0.6637 -0.1750 -1.1998 +53200TIP3 H269664 3.777 9.812 13.085 -0.7612 -2.5574 -0.1677 +53201TIP3 OH269665 11.012 2.877 9.459 -0.7896 0.1156 -0.1925 +53201TIP3 H169666 11.023 2.803 9.519 0.6747 0.6338 0.2335 +53201TIP3 H269667 11.060 2.851 9.380 -0.4245 0.5289 -0.1095 +53202TIP3 OH269668 3.563 0.539 13.310 0.1826 -0.1863 -0.2203 +53202TIP3 H169669 3.529 0.519 13.397 0.2929 -0.7377 -0.2961 +53202TIP3 H269670 3.540 0.462 13.258 1.8148 -0.7195 -0.1929 +53203TIP3 OH269671 1.899 8.110 10.326 -0.1228 0.3562 -0.7420 +53203TIP3 H169672 1.970 8.170 10.347 0.4129 -0.4983 -0.0300 +53203TIP3 H269673 1.825 8.141 10.377 -0.0168 0.7497 -0.8262 +53204TIP3 OH269674 0.144 5.591 9.279 0.6986 0.1024 -0.5177 +53204TIP3 H169675 0.069 5.544 9.244 1.2426 -1.6452 0.5808 +53204TIP3 H269676 0.147 5.672 9.228 -2.6554 0.8494 0.2683 +53205TIP3 OH269677 7.030 2.480 10.772 0.1181 -0.0947 0.1729 +53205TIP3 H169678 7.030 2.468 10.677 -0.2719 0.6820 0.0640 +53205TIP3 H269679 6.938 2.484 10.796 0.2168 0.1515 0.5229 +53206TIP3 OH269680 1.872 0.856 13.553 0.3361 -0.6448 -0.4896 +53206TIP3 H169681 1.825 0.850 13.636 1.1105 -1.6708 -0.0876 +53206TIP3 H269682 1.879 0.765 13.524 0.0975 -0.3002 -1.6821 +53207TIP3 OH269683 2.836 3.426 12.057 -0.2403 0.2978 0.0342 +53207TIP3 H169684 2.778 3.357 12.088 0.7624 -1.1514 -1.1383 +53207TIP3 H269685 2.888 3.384 11.988 3.4836 0.9061 2.1637 +53208TIP3 OH269686 7.652 2.456 10.896 -0.3824 -0.0182 -0.3229 +53208TIP3 H169687 7.650 2.527 10.960 0.3118 1.1752 -1.5713 +53208TIP3 H269688 7.566 2.416 10.902 -1.9282 2.8370 -1.6492 +53209TIP3 OH269689 10.130 3.615 12.877 0.3252 -0.5252 -0.7432 +53209TIP3 H169690 10.149 3.694 12.826 1.8727 1.6287 2.7916 +53209TIP3 H269691 10.208 3.600 12.929 -0.2703 -3.9792 -0.5748 +53210TIP3 OH269692 10.904 3.707 13.567 0.8452 0.4925 0.1375 +53210TIP3 H169693 10.954 3.743 13.493 0.6205 2.4795 0.8975 +53210TIP3 H269694 10.826 3.670 13.527 1.8076 -0.5855 -0.8325 +53211TIP3 OH269695 9.962 0.627 11.139 -0.0010 -0.0939 0.1265 +53211TIP3 H169696 9.978 0.588 11.224 -1.2554 -0.9215 0.0145 +53211TIP3 H269697 9.900 0.567 11.096 -0.0942 0.7705 -1.0069 +53212TIP3 OH269698 11.146 4.815 12.674 -0.1183 0.6553 0.6854 +53212TIP3 H169699 11.072 4.831 12.616 0.0171 -0.3654 0.2174 +53212TIP3 H269700 11.113 4.834 12.762 -0.8243 0.5498 0.4460 +53213TIP3 OH269701 7.394 3.041 14.600 -0.4586 0.8351 -0.4381 +53213TIP3 H169702 7.355 2.975 14.543 1.2289 -0.3579 -0.2661 +53213TIP3 H269703 7.430 3.106 14.540 -0.4942 0.6410 -0.6710 +53214TIP3 OH269704 4.019 7.600 13.195 0.1360 0.0080 -0.1062 +53214TIP3 H169705 3.973 7.631 13.117 -0.3130 2.0462 0.9020 +53214TIP3 H269706 4.052 7.680 13.236 0.3368 -1.0065 1.8090 +53215TIP3 OH269707 8.691 7.667 11.703 -0.3951 0.2276 0.2567 +53215TIP3 H169708 8.755 7.596 11.690 1.3019 1.6795 0.2029 +53215TIP3 H269709 8.652 7.648 11.788 -1.9438 -2.1736 -0.8895 +53216TIP3 OH269710 5.471 10.778 9.982 -0.1066 -0.3309 0.0172 +53216TIP3 H169711 5.519 10.837 9.922 -0.3483 -0.4752 -0.3222 +53216TIP3 H269712 5.402 10.740 9.927 1.5017 -2.7919 -0.4599 +53217TIP3 OH269713 5.448 8.156 10.720 0.4302 -0.1752 0.5473 +53217TIP3 H169714 5.390 8.118 10.654 0.6317 -2.1549 1.4587 +53217TIP3 H269715 5.530 8.108 10.710 0.8191 0.2654 1.5308 +53218TIP3 OH269716 7.375 4.329 12.135 0.3760 -0.0746 -0.5184 +53218TIP3 H169717 7.353 4.381 12.212 0.5976 -0.6662 -0.0532 +53218TIP3 H269718 7.407 4.394 12.072 0.5814 0.3653 0.0267 +53219TIP3 OH269719 3.874 1.834 14.650 0.0727 0.3080 0.2519 +53219TIP3 H169720 3.955 1.833 14.702 0.2752 2.3778 0.1016 +53219TIP3 H269721 3.804 1.821 14.714 0.4737 -0.9268 0.4682 +53220TIP3 OH269722 4.874 3.958 13.059 0.2400 0.1531 0.3678 +53220TIP3 H169723 4.957 3.911 13.074 -0.2696 -0.3883 1.6585 +53220TIP3 H269724 4.889 4.045 13.096 0.8761 0.7565 -1.2056 +53221TIP3 OH269725 3.965 6.078 7.843 -0.1093 0.0824 -0.1950 +53221TIP3 H169726 3.890 6.125 7.807 -0.5231 -0.8508 -0.5685 +53221TIP3 H269727 3.928 6.022 7.911 0.6236 1.6185 1.5583 +53222TIP3 OH269728 2.343 0.988 10.289 -0.0733 -1.0304 0.1021 +53222TIP3 H169729 2.383 1.047 10.353 -0.2567 -0.1372 -0.5851 +53222TIP3 H269730 2.381 1.014 10.206 -2.2019 0.0417 -0.6350 +53223TIP3 OH269731 10.021 11.383 14.137 -0.0670 -0.4583 -0.4467 +53223TIP3 H169732 9.970 11.458 14.166 1.9494 0.9407 -0.3059 +53223TIP3 H269733 9.957 11.313 14.125 -1.7516 0.6808 1.4038 +53224TIP3 OH269734 10.173 7.835 13.246 -0.1464 -0.1056 0.4355 +53224TIP3 H169735 10.226 7.915 13.248 -0.3608 0.0291 2.5790 +53224TIP3 H269736 10.097 7.859 13.192 1.1014 0.2165 -1.2724 +53225TIP3 OH269737 8.796 8.980 11.940 0.3401 0.1856 -0.2346 +53225TIP3 H169738 8.828 8.921 11.872 0.7031 0.9461 -0.7406 +53225TIP3 H269739 8.720 8.935 11.977 0.3514 -0.4021 -0.9009 +53226TIP3 OH269740 3.062 5.187 12.515 -0.1056 0.1127 0.4066 +53226TIP3 H169741 3.096 5.146 12.594 0.2123 1.1355 0.8190 +53226TIP3 H269742 3.079 5.124 12.446 -0.4165 -0.8099 1.1539 +53227TIP3 OH269743 1.014 4.262 8.796 0.8955 0.2342 0.1281 +53227TIP3 H169744 0.920 4.243 8.806 0.8288 -0.3153 -1.2595 +53227TIP3 H269745 1.057 4.177 8.809 1.3021 0.6255 1.5573 +53228TIP3 OH269746 5.284 4.421 12.075 0.0795 -1.0914 -0.8140 +53228TIP3 H169747 5.234 4.420 11.993 0.3215 -1.1893 -0.9635 +53228TIP3 H269748 5.249 4.347 12.125 0.5016 -1.5451 -1.1817 +53229TIP3 OH269749 8.317 7.954 8.306 0.4892 -0.3281 0.7982 +53229TIP3 H169750 8.366 7.952 8.388 -1.1348 0.6548 1.8444 +53229TIP3 H269751 8.239 8.005 8.326 0.5362 0.8457 -1.6530 +53230TIP3 OH269752 1.656 0.890 11.962 0.1795 0.7052 0.0280 +53230TIP3 H169753 1.671 0.803 11.924 -1.0642 0.1653 0.7107 +53230TIP3 H269754 1.563 0.890 11.986 -0.0804 2.5689 -0.7922 +53231TIP3 OH269755 7.433 2.229 8.906 -0.0943 0.4050 0.3296 +53231TIP3 H169756 7.447 2.151 8.959 1.9196 0.7129 0.3042 +53231TIP3 H269757 7.361 2.206 8.847 1.5436 -2.0382 -0.8273 +53232TIP3 OH269758 5.404 7.526 14.781 0.0598 0.1078 -0.0322 +53232TIP3 H169759 5.363 7.610 14.803 0.5282 0.5567 -0.8200 +53232TIP3 H269760 5.497 7.547 14.768 0.1081 -0.4492 -0.6570 +53233TIP3 OH269761 8.308 4.662 15.263 0.0240 0.7523 -0.6730 +53233TIP3 H169762 8.383 4.653 15.205 0.5199 1.3110 -0.1289 +53233TIP3 H269763 8.328 4.737 15.318 -0.8582 0.8098 -0.4024 +53234TIP3 OH269764 1.632 11.169 12.412 0.4888 0.1468 0.4807 +53234TIP3 H169765 1.666 11.256 12.392 -0.5863 0.4647 -0.0673 +53234TIP3 H269766 1.537 11.182 12.415 0.2735 -1.1516 -0.3137 +53235TIP3 OH269767 8.364 3.886 10.514 -0.0792 -0.3069 -0.5743 +53235TIP3 H169768 8.272 3.866 10.532 -0.1278 -1.0775 -1.6179 +53235TIP3 H269769 8.411 3.850 10.589 -0.4915 -1.4181 -0.8181 +53236TIP3 OH269770 5.013 11.279 13.102 -0.1835 -0.0042 0.0834 +53236TIP3 H169771 5.028 11.185 13.097 -0.1178 -0.0930 1.4629 +53236TIP3 H269772 4.987 11.295 13.193 -1.3666 1.1551 -0.4234 +53237TIP3 OH269773 5.455 6.206 14.500 -0.1852 0.2903 -0.9163 +53237TIP3 H169774 5.478 6.261 14.575 0.1252 1.1973 -1.6664 +53237TIP3 H269775 5.400 6.262 14.445 -1.8545 -0.9219 -0.5556 +53238TIP3 OH269776 0.696 2.715 10.868 -0.1068 -0.3158 -0.5902 +53238TIP3 H169777 0.638 2.680 10.936 -0.6137 1.1582 -0.2043 +53238TIP3 H269778 0.776 2.664 10.876 -0.2039 -0.2897 1.0535 +53239TIP3 OH269779 5.509 10.955 9.333 -0.1641 -0.5472 -0.6012 +53239TIP3 H169780 5.506 11.046 9.364 -1.1396 -1.5830 2.7048 +53239TIP3 H269781 5.449 10.954 9.258 0.7768 1.7285 -1.4752 +53240TIP3 OH269782 10.435 11.520 9.286 -0.6287 0.1495 -0.3754 +53240TIP3 H169783 10.521 11.506 9.246 -0.2558 0.2495 0.3627 +53240TIP3 H269784 10.454 11.573 9.364 -1.2857 -0.3578 0.1323 +53241TIP3 OH269785 11.576 7.501 9.706 -0.2025 -0.4098 -0.1177 +53241TIP3 H169786 11.547 7.411 9.694 -0.9076 -0.1510 -0.4143 +53241TIP3 H269787 11.497 7.549 9.731 0.1160 0.1671 -0.1902 +53242TIP3 OH269788 5.832 5.445 9.365 0.1352 0.4515 -0.1216 +53242TIP3 H169789 5.773 5.395 9.308 -0.0818 0.3249 0.2102 +53242TIP3 H269790 5.828 5.534 9.331 -0.1259 0.4099 -0.2007 +53243TIP3 OH269791 6.983 2.632 13.908 -0.2003 -0.0147 0.1977 +53243TIP3 H169792 6.958 2.724 13.902 -1.3967 -0.3126 0.4021 +53243TIP3 H269793 7.004 2.607 13.818 -0.3422 0.3253 0.0683 +53244TIP3 OH269794 6.394 3.078 12.269 0.3307 0.1836 -0.5334 +53244TIP3 H169795 6.470 3.068 12.213 -0.5540 -2.0445 -1.4199 +53244TIP3 H269796 6.425 3.057 12.357 0.7945 -0.4127 -0.8424 +53245TIP3 OH269797 5.172 0.404 12.043 -0.6122 -0.3458 0.4794 +53245TIP3 H169798 5.156 0.450 11.961 2.3842 -0.6263 -0.3502 +53245TIP3 H269799 5.105 0.335 12.045 -1.1370 0.0581 -1.4151 +53246TIP3 OH269800 10.591 1.774 11.711 0.0470 0.3031 0.1113 +53246TIP3 H169801 10.656 1.715 11.748 1.4605 2.0045 0.4568 +53246TIP3 H269802 10.536 1.718 11.656 1.4869 -1.2580 0.2009 +53247TIP3 OH269803 4.562 4.216 14.622 -0.4380 1.0009 -0.3519 +53247TIP3 H169804 4.542 4.257 14.538 0.0374 1.8292 -0.0755 +53247TIP3 H269805 4.656 4.231 14.634 -0.5149 0.9519 0.3519 +53248TIP3 OH269806 1.151 10.860 12.359 0.0992 -0.1141 -0.0989 +53248TIP3 H169807 1.132 10.950 12.385 1.9582 0.1288 0.5944 +53248TIP3 H269808 1.212 10.828 12.425 -0.2714 -1.7845 -0.5154 +53249TIP3 OH269809 11.313 11.046 12.326 -0.0540 -0.0991 -0.4570 +53249TIP3 H169810 11.226 11.014 12.304 -0.1655 -0.4902 0.5169 +53249TIP3 H269811 11.348 11.078 12.242 -0.1638 -2.2333 -1.3950 +53250TIP3 OH269812 2.664 2.214 11.099 -0.3424 0.1232 -0.3099 +53250TIP3 H169813 2.571 2.235 11.089 0.0802 2.1492 -0.2353 +53250TIP3 H269814 2.682 2.153 11.027 -1.7316 -0.3510 -0.2913 +53251TIP3 OH269815 6.493 9.041 8.278 -0.2086 -0.2029 0.1243 +53251TIP3 H169816 6.463 9.125 8.245 0.8257 0.3535 0.5474 +53251TIP3 H269817 6.414 8.989 8.289 -0.7834 0.4264 -0.9202 +53252TIP3 OH269818 3.820 9.961 8.184 0.0837 -0.3154 -0.1063 +53252TIP3 H169819 3.839 9.886 8.241 1.4631 -0.4518 -0.7020 +53252TIP3 H269820 3.774 9.923 8.110 0.9690 -0.6267 -0.5089 +53253TIP3 OH269821 7.674 3.959 13.344 0.2567 0.3381 -0.1746 +53253TIP3 H169822 7.624 3.908 13.408 -0.5434 0.4132 -0.7216 +53253TIP3 H269823 7.694 3.898 13.274 -1.6396 0.9651 -1.3485 +53254TIP3 OH269824 11.130 5.699 11.963 0.0863 -0.4097 0.0787 +53254TIP3 H169825 11.148 5.682 12.055 -0.4463 -1.8536 -0.0578 +53254TIP3 H269826 11.074 5.626 11.935 1.4188 -0.8136 -1.7602 +53255TIP3 OH269827 2.258 4.153 8.960 0.2562 -0.2107 -0.1931 +53255TIP3 H169828 2.242 4.078 8.902 1.1641 -0.3729 -0.2425 +53255TIP3 H269829 2.347 4.180 8.940 1.7941 -2.1374 3.1425 +53256TIP3 OH269830 7.027 8.571 12.641 -0.3906 -0.3516 0.0227 +53256TIP3 H169831 7.029 8.650 12.587 0.0493 -1.0015 -0.9457 +53256TIP3 H269832 7.116 8.564 12.675 -1.2363 1.4173 2.9523 +53257TIP3 OH269833 0.569 7.242 12.685 -0.3903 0.3196 0.0330 +53257TIP3 H169834 0.621 7.190 12.747 1.5195 -0.1462 -1.8408 +53257TIP3 H269835 0.528 7.177 12.628 -0.4897 0.7945 -0.4448 +53258TIP3 OH269836 6.895 7.035 9.523 0.2914 0.1580 -0.3212 +53258TIP3 H169837 6.835 7.087 9.470 1.5354 1.8017 -0.2129 +53258TIP3 H269838 6.849 6.953 9.538 -2.5513 1.8068 0.9317 +53259TIP3 OH269839 9.677 8.878 11.105 -0.4763 0.1266 -0.4881 +53259TIP3 H169840 9.627 8.893 11.025 0.6350 -0.8369 -1.4063 +53259TIP3 H269841 9.764 8.854 11.074 -0.1275 -0.6263 1.0050 +53260TIP3 OH269842 6.500 1.202 14.195 0.2595 -0.0030 -0.5903 +53260TIP3 H169843 6.425 1.242 14.239 -0.1608 -0.4747 -0.8741 +53260TIP3 H269844 6.472 1.192 14.104 0.4809 -0.6227 -0.5949 +53261TIP3 OH269845 6.350 3.706 14.251 -0.2062 -0.0810 -0.1000 +53261TIP3 H169846 6.422 3.759 14.218 -0.4446 0.0265 -0.4603 +53261TIP3 H269847 6.273 3.739 14.205 -0.2740 -1.1410 -0.7793 +53262TIP3 OH269848 9.558 6.468 10.688 -0.4803 -0.0533 0.3155 +53262TIP3 H169849 9.534 6.557 10.661 -2.0832 -0.7709 -0.7601 +53262TIP3 H269850 9.523 6.460 10.776 0.5838 0.6956 0.8365 +53263TIP3 OH269851 5.509 2.711 8.529 0.0598 0.1077 0.8797 +53263TIP3 H169852 5.535 2.638 8.473 0.3906 -0.1028 1.3038 +53263TIP3 H269853 5.589 2.763 8.539 -0.4182 1.0861 -0.2445 +53264TIP3 OH269854 1.106 2.614 12.858 0.4905 -0.4616 0.4230 +53264TIP3 H169855 1.135 2.528 12.828 -1.7108 -1.4309 0.8931 +53264TIP3 H269856 1.078 2.600 12.948 0.5888 0.8862 0.6851 +53265TIP3 OH269857 6.840 6.521 8.689 -0.0127 -0.6661 -0.3287 +53265TIP3 H169858 6.773 6.568 8.738 1.2928 0.4147 0.4885 +53265TIP3 H269859 6.914 6.582 8.683 0.9148 -1.8048 -1.2047 +53266TIP3 OH269860 11.182 8.073 14.097 0.6144 -0.5583 0.1985 +53266TIP3 H169861 11.237 8.119 14.161 1.2509 1.2248 -1.5283 +53266TIP3 H269862 11.092 8.091 14.125 0.8804 0.5305 0.4128 +53267TIP3 OH269863 0.046 0.508 9.425 -0.5792 -0.1774 0.7144 +53267TIP3 H169864 0.027 0.466 9.342 -0.1526 -0.7291 0.8867 +53267TIP3 H269865 -0.007 0.588 9.425 -1.0521 -0.4880 0.1888 +53268TIP3 OH269866 4.961 3.042 11.286 -0.3414 -0.3428 0.1076 +53268TIP3 H169867 5.039 3.097 11.284 -0.9239 0.5378 -2.6028 +53268TIP3 H269868 4.960 3.005 11.374 1.9728 1.2443 0.8954 +53269TIP3 OH269869 3.020 1.075 13.115 -0.1401 0.0792 0.7429 +53269TIP3 H169870 3.089 1.009 13.126 -0.0279 -0.6935 -3.1440 +53269TIP3 H269871 2.942 1.034 13.154 0.7034 -0.7329 1.6477 +53270TIP3 OH269872 3.151 0.066 10.686 0.5168 -0.4508 -0.3466 +53270TIP3 H169873 3.119 0.123 10.756 0.3210 1.1838 -1.7045 +53270TIP3 H269874 3.223 0.017 10.726 0.5228 0.5627 0.9448 +53271TIP3 OH269875 1.811 2.961 13.234 -0.1166 0.1202 -0.4391 +53271TIP3 H169876 1.866 2.982 13.158 -0.5017 -1.2366 -1.1177 +53271TIP3 H269877 1.783 2.871 13.220 -0.5549 -0.0198 1.1156 +53272TIP3 OH269878 2.890 1.064 11.923 0.0559 0.6054 0.2744 +53272TIP3 H169879 2.976 1.047 11.963 1.4429 -0.8940 -2.9562 +53272TIP3 H269880 2.905 1.137 11.863 -1.0315 0.5503 -0.0822 +53273TIP3 OH269881 3.679 11.423 12.411 -0.2439 -0.0441 0.4911 +53273TIP3 H169882 3.729 11.395 12.488 0.0633 -2.0676 -0.3886 +53273TIP3 H269883 3.688 11.518 12.410 -0.6588 0.1230 3.2254 +53274TIP3 OH269884 3.997 4.753 11.906 -0.0396 0.6186 0.0204 +53274TIP3 H169885 3.903 4.746 11.919 -0.0294 0.2695 -0.0854 +53274TIP3 H269886 4.028 4.663 11.902 0.2185 0.7273 -0.5408 +53275TIP3 OH269887 5.886 1.138 10.510 -0.5475 0.2703 -0.7529 +53275TIP3 H169888 5.837 1.212 10.547 -0.3425 0.5559 -1.0508 +53275TIP3 H269889 5.950 1.178 10.452 0.1031 -0.0897 -0.3050 +53276TIP3 OH269890 8.988 2.896 7.743 0.5646 -0.1912 -0.1170 +53276TIP3 H169891 8.900 2.873 7.713 0.8451 -1.3400 -0.1265 +53276TIP3 H269892 9.024 2.951 7.674 0.9391 -2.1887 -1.6046 +53277TIP3 OH269893 10.006 9.557 12.351 -0.2982 0.0809 0.4153 +53277TIP3 H169894 9.928 9.503 12.365 0.4040 -0.9319 0.5490 +53277TIP3 H269895 10.079 9.497 12.366 0.5179 1.1731 0.9285 +53278TIP3 OH269896 1.803 8.205 8.694 -0.0683 -0.2168 -0.2214 +53278TIP3 H169897 1.861 8.146 8.646 1.0567 0.0506 0.7716 +53278TIP3 H269898 1.766 8.150 8.763 1.6417 0.3765 1.2432 +53279TIP3 OH269899 7.211 0.760 11.413 0.0333 -0.6524 -0.3695 +53279TIP3 H169900 7.136 0.745 11.470 -0.3633 -0.4451 -0.8392 +53279TIP3 H269901 7.284 0.717 11.458 -0.4666 -1.2966 -0.1742 +53280TIP3 OH269902 1.865 8.236 12.663 -0.2872 -0.9599 -0.2095 +53280TIP3 H169903 1.790 8.258 12.607 0.0572 1.2462 0.0771 +53280TIP3 H269904 1.940 8.234 12.604 -0.0726 0.3890 -0.0149 +53281TIP3 OH269905 10.509 6.888 13.580 -0.0536 -0.1202 0.0270 +53281TIP3 H169906 10.452 6.869 13.654 -1.3967 1.8881 -0.4118 +53281TIP3 H269907 10.539 6.978 13.594 0.2692 0.0445 -1.4786 +53282TIP3 OH269908 9.638 6.350 9.946 -0.0121 0.0835 0.4244 +53282TIP3 H169909 9.617 6.442 9.964 -1.5522 -0.4044 1.2470 +53282TIP3 H269910 9.713 6.331 10.002 -1.5921 0.0106 2.5986 +53283TIP3 OH269911 4.893 1.757 9.303 0.5081 -0.3071 -0.0594 +53283TIP3 H169912 4.828 1.766 9.373 1.4809 0.2288 0.8121 +53283TIP3 H269913 4.889 1.664 9.279 -1.9658 0.0722 -1.4686 +53284TIP3 OH269914 0.948 2.540 10.141 0.3627 0.9423 -0.1150 +53284TIP3 H169915 0.883 2.610 10.144 0.2650 1.0156 -2.3269 +53284TIP3 H269916 0.936 2.499 10.055 1.0934 -1.1583 0.7011 +53285TIP3 OH269917 4.749 3.131 12.503 0.0897 -0.4372 0.2127 +53285TIP3 H169918 4.771 3.052 12.551 -0.3761 -0.0359 1.1247 +53285TIP3 H269919 4.814 3.196 12.531 -1.1285 0.2643 1.6214 +53286TIP3 OH269920 4.529 10.187 14.759 0.3548 -0.1174 0.2270 +53286TIP3 H169921 4.609 10.178 14.708 -0.0483 1.1630 -0.6948 +53286TIP3 H269922 4.554 10.241 14.834 0.7686 -1.3327 0.9834 +53287TIP3 OH269923 3.772 5.744 8.324 -0.1401 -0.6226 -0.3839 +53287TIP3 H169924 3.733 5.673 8.273 0.5107 -1.0313 -0.3259 +53287TIP3 H269925 3.762 5.821 8.269 -0.9756 -0.7264 -0.3932 +53288TIP3 OH269926 10.480 4.910 13.908 -0.1630 0.2550 0.1141 +53288TIP3 H169927 10.544 4.906 13.837 0.0321 -2.0977 0.3334 +53288TIP3 H269928 10.533 4.912 13.988 -0.3686 0.4726 0.2453 +53289TIP3 OH269929 11.448 1.818 8.973 -0.6170 -0.5412 -0.3421 +53289TIP3 H169930 11.516 1.886 8.974 -0.1229 -0.9951 1.5411 +53289TIP3 H269931 11.478 1.754 9.038 -3.3523 -0.2331 1.3775 +53290TIP3 OH269932 5.930 6.570 14.241 0.1539 -0.2724 -0.3437 +53290TIP3 H169933 5.860 6.574 14.176 -0.9042 2.3672 0.8297 +53290TIP3 H269934 5.985 6.646 14.224 0.0650 0.2789 1.5666 +53291TIP3 OH269935 10.953 1.080 11.416 0.7535 0.1672 -0.4821 +53291TIP3 H169936 11.026 1.098 11.476 -0.8808 0.6359 1.4904 +53291TIP3 H269937 10.976 1.126 11.336 1.8044 1.8156 0.7010 +53292TIP3 OH269938 4.764 1.475 15.279 0.2647 -0.4347 -0.7058 +53292TIP3 H169939 4.786 1.511 15.193 -0.4379 1.6268 -0.0742 +53292TIP3 H269940 4.789 1.544 15.341 0.1164 -1.5988 0.7134 +53293TIP3 OH269941 0.676 11.180 11.327 0.1424 0.1174 -0.1272 +53293TIP3 H169942 0.734 11.204 11.399 0.1964 1.3228 -0.5477 +53293TIP3 H269943 0.710 11.096 11.296 0.0139 -0.5007 1.3294 +53294TIP3 OH269944 0.250 5.245 8.438 -0.2752 0.2486 0.3189 +53294TIP3 H169945 0.274 5.254 8.531 0.8932 1.0500 -0.0428 +53294TIP3 H269946 0.263 5.152 8.419 -0.0055 0.1778 0.8257 +53295TIP3 OH269947 7.967 3.699 10.813 0.1542 -0.2064 -0.1112 +53295TIP3 H169948 7.877 3.685 10.843 0.2090 -0.6775 -0.1582 +53295TIP3 H269949 7.998 3.772 10.867 -0.2551 -0.0352 -0.0981 +53296TIP3 OH269950 5.984 5.843 12.083 0.5225 0.0975 0.2977 +53296TIP3 H169951 5.942 5.779 12.139 1.3384 0.7183 1.6727 +53296TIP3 H269952 6.063 5.869 12.131 0.3588 1.9016 -0.3327 +53297TIP3 OH269953 11.197 3.910 10.203 -0.1231 -0.3105 -0.8875 +53297TIP3 H169954 11.281 3.888 10.162 0.9780 1.4633 0.2695 +53297TIP3 H269955 11.177 3.998 10.171 -0.7810 -0.1222 -0.0016 +53298TIP3 OH269956 8.511 9.568 11.735 -0.3471 0.0619 0.4445 +53298TIP3 H169957 8.544 9.645 11.689 0.4413 -0.8059 -0.5003 +53298TIP3 H269958 8.423 9.555 11.701 0.9211 -1.7849 -2.5448 +53299TIP3 OH269959 7.756 0.214 12.324 -0.0757 -0.3934 0.4134 +53299TIP3 H169960 7.756 0.289 12.384 -2.1465 -2.1680 2.8796 +53299TIP3 H269961 7.843 0.176 12.334 0.5088 0.8500 0.2197 +53300TIP3 OH269962 7.023 4.234 10.384 0.5771 0.3821 0.5212 +53300TIP3 H169963 7.059 4.281 10.309 0.0490 0.2105 0.1554 +53300TIP3 H269964 6.940 4.278 10.403 0.7829 0.5281 1.1111 +53301TIP3 OH269965 1.909 8.904 8.830 0.1901 -0.2474 0.6596 +53301TIP3 H169966 1.999 8.937 8.828 -0.5348 1.8769 -1.2837 +53301TIP3 H269967 1.856 8.979 8.858 -0.9938 -1.5642 2.1636 +53302TIP3 OH269968 1.848 7.157 10.844 -0.2880 -0.1649 0.4856 +53302TIP3 H169969 1.782 7.216 10.880 -1.4461 0.4544 -2.3189 +53302TIP3 H269970 1.874 7.198 10.761 1.6110 -1.7857 0.1930 +53303TIP3 OH269971 8.193 4.198 15.043 0.0398 -0.0522 0.3698 +53303TIP3 H169972 8.258 4.256 15.003 -0.9983 0.6819 -0.2994 +53303TIP3 H269973 8.242 4.120 15.069 1.0814 0.2654 -0.6029 +53304TIP3 OH269974 4.690 0.764 14.580 -0.4199 -0.0357 -0.3871 +53304TIP3 H169975 4.699 0.836 14.644 2.1412 0.4204 -1.1435 +53304TIP3 H269976 4.742 0.793 14.505 0.7896 -2.7307 -0.6714 +53305TIP3 OH269977 7.532 7.267 13.753 -0.5224 0.0694 -0.4375 +53305TIP3 H169978 7.522 7.179 13.788 -0.1205 0.0151 -0.4554 +53305TIP3 H269979 7.503 7.260 13.662 0.5135 -0.2921 -0.7536 +53306TIP3 OH269980 10.004 6.650 13.107 0.5074 0.4490 -0.1348 +53306TIP3 H169981 9.971 6.576 13.158 2.4591 -0.6047 -0.3064 +53306TIP3 H269982 10.088 6.672 13.147 0.3068 2.1289 -0.5407 +53307TIP3 OH269983 7.842 0.274 11.934 -0.5858 -0.4862 0.0983 +53307TIP3 H169984 7.748 0.276 11.915 -0.7353 -0.7699 0.7626 +53307TIP3 H269985 7.855 0.342 12.000 -0.3991 -0.6926 0.2805 +53308TIP3 OH269986 10.793 3.023 14.236 0.1043 -0.2066 -0.3676 +53308TIP3 H169987 10.788 3.056 14.146 -0.3560 0.1256 -0.2236 +53308TIP3 H269988 10.870 3.066 14.274 -1.2954 1.8506 0.2672 +53309TIP3 OH269989 4.902 4.448 13.616 0.3388 -0.5879 -0.0842 +53309TIP3 H169990 4.809 4.447 13.595 0.1005 -0.8365 0.9349 +53309TIP3 H269991 4.926 4.541 13.615 -0.2311 -0.4144 0.8885 +53310TIP3 OH269992 7.076 0.918 10.674 0.2841 0.4712 -0.1744 +53310TIP3 H169993 6.986 0.887 10.668 0.5678 -0.2904 -0.5683 +53310TIP3 H269994 7.076 0.976 10.751 -0.2051 -0.7045 0.7445 +53311TIP3 OH269995 6.366 1.162 9.125 0.3152 -0.1809 0.0086 +53311TIP3 H169996 6.401 1.124 9.045 0.4025 -0.6171 0.2514 +53311TIP3 H269997 6.333 1.248 9.099 2.5024 0.7082 -0.0594 +53312TIP3 OH269998 7.651 2.014 12.098 1.1717 -0.3839 -0.0532 +53312TIP3 H169999 7.666 2.085 12.160 2.5442 -0.7071 0.0210 +53312TIP3 H270000 7.581 1.962 12.137 -0.3857 1.3044 -0.4707 +53313TIP3 OH270001 11.188 10.033 12.580 0.3289 -0.3838 -0.1020 +53313TIP3 H170002 11.110 10.041 12.634 0.3475 -0.3384 -0.0810 +53313TIP3 H270003 11.217 9.943 12.591 0.4946 -0.2950 0.1883 +53314TIP3 OH270004 10.983 1.636 7.545 0.6353 -0.4412 0.0937 +53314TIP3 H170005 10.916 1.583 7.501 0.4986 0.8134 -1.3084 +53314TIP3 H270006 11.041 1.573 7.587 -0.7033 -1.5998 0.2724 +53315TIP3 OH270007 3.735 11.335 9.096 -0.1061 0.3624 0.4122 +53315TIP3 H170008 3.740 11.384 9.178 0.2171 1.3353 -0.1679 +53315TIP3 H270009 3.744 11.243 9.122 0.0728 0.6653 1.4559 +53316TIP3 OH270010 7.496 9.942 10.213 0.0386 -0.4650 -0.1154 +53316TIP3 H170011 7.489 9.859 10.165 0.5672 -0.0372 -0.9414 +53316TIP3 H270012 7.550 9.921 10.289 0.0101 -0.9205 -0.2171 +53317TIP3 OH270013 0.014 1.100 13.556 0.1637 -0.1781 0.0352 +53317TIP3 H170014 0.096 1.097 13.604 -0.2899 -0.5778 0.7940 +53317TIP3 H270015 -0.037 1.169 13.598 -0.4634 -0.9187 0.5086 +53318TIP3 OH270016 4.609 11.113 7.389 -0.4017 -0.2312 0.1431 +53318TIP3 H170017 4.523 11.071 7.379 -0.4401 -0.0265 -0.4351 +53318TIP3 H270018 4.597 11.200 7.352 0.6038 -0.8977 -1.8600 +53319TIP3 OH270019 4.106 8.668 9.250 -0.5820 0.2708 0.3228 +53319TIP3 H170020 4.170 8.732 9.220 -0.0911 1.0724 2.8572 +53319TIP3 H270021 4.156 8.586 9.259 -1.0253 -0.3394 -2.1136 +53320TIP3 OH270022 0.511 4.922 14.112 -0.3062 0.2335 0.2043 +53320TIP3 H170023 0.466 4.896 14.032 0.2515 0.2182 -0.1139 +53320TIP3 H270024 0.505 4.846 14.169 0.1034 -0.1063 -0.1900 +53321TIP3 OH270025 0.571 2.273 13.415 0.7172 0.3147 0.0752 +53321TIP3 H170026 0.608 2.311 13.336 0.3173 -0.9020 -0.7303 +53321TIP3 H270027 0.602 2.182 13.415 -0.4410 -0.1110 0.5403 +53322TIP3 OH270028 3.152 2.847 8.909 0.2674 -0.1776 0.3645 +53322TIP3 H170029 3.154 2.907 8.834 -2.9959 0.0908 0.3205 +53322TIP3 H270030 3.229 2.791 8.897 1.2079 1.4215 -1.8064 +53323TIP3 OH270031 6.748 8.648 10.607 -0.0759 -0.1139 0.6191 +53323TIP3 H170032 6.835 8.619 10.579 0.7343 2.2932 0.3858 +53323TIP3 H270033 6.693 8.638 10.529 0.7818 1.2056 -0.1906 +53324TIP3 OH270034 3.128 0.989 9.576 0.5158 -0.3289 0.8856 +53324TIP3 H170035 3.143 1.058 9.640 -0.6955 0.3453 0.4595 +53324TIP3 H270036 3.150 1.029 9.491 0.3617 -0.6411 0.6962 +53325TIP3 OH270037 2.015 3.452 9.443 -0.3161 -0.0626 0.4867 +53325TIP3 H170038 1.989 3.360 9.445 1.3423 -0.6113 -0.8192 +53325TIP3 H270039 1.955 3.495 9.504 -0.6787 -2.1161 1.6785 +53326TIP3 OH270040 8.472 2.727 13.069 0.1324 0.5945 -0.3301 +53326TIP3 H170041 8.559 2.768 13.068 1.1248 -1.3553 0.5132 +53326TIP3 H270042 8.424 2.772 13.138 0.6034 1.4246 -0.5339 +53327TIP3 OH270043 9.156 8.498 14.035 -0.1252 -0.0697 0.1310 +53327TIP3 H170044 9.220 8.520 14.102 0.1615 1.0743 -0.4822 +53327TIP3 H270045 9.076 8.476 14.083 0.7277 -1.6144 0.9063 +53328TIP3 OH270046 0.986 5.200 7.972 -0.0372 0.1117 -0.5376 +53328TIP3 H170047 0.935 5.278 7.948 -1.6284 -0.5790 0.4254 +53328TIP3 H270048 0.965 5.186 8.064 0.7750 -1.0669 -0.5131 +53329TIP3 OH270049 8.579 11.331 7.593 0.2423 -0.2684 -0.1919 +53329TIP3 H170050 8.625 11.340 7.509 0.2726 -0.8224 -0.2396 +53329TIP3 H270051 8.597 11.412 7.639 -1.2070 0.8011 -1.4152 +53330TIP3 OH270052 6.364 1.791 8.870 -0.2858 0.0043 -0.6660 +53330TIP3 H170053 6.428 1.859 8.890 0.3232 0.2317 -3.0605 +53330TIP3 H270054 6.412 1.709 8.879 -0.7241 -0.0998 1.1411 +53331TIP3 OH270055 10.107 5.787 13.928 0.0788 -0.0769 0.2113 +53331TIP3 H170056 10.176 5.849 13.949 1.1954 -0.9909 -0.5777 +53331TIP3 H270057 10.039 5.839 13.885 0.0807 0.9040 1.3757 +53332TIP3 OH270058 6.305 0.760 12.291 0.3829 -0.4437 -0.6184 +53332TIP3 H170059 6.329 0.674 12.325 0.7841 -0.1965 -0.2698 +53332TIP3 H270060 6.382 0.815 12.307 -0.1692 0.1892 -0.1011 +53333TIP3 OH270061 10.955 7.168 11.279 0.3449 0.4830 -0.3082 +53333TIP3 H170062 11.003 7.165 11.362 -0.6649 0.4172 0.2884 +53333TIP3 H270063 10.863 7.167 11.305 0.0152 1.3542 -1.4041 +53334TIP3 OH270064 4.991 8.696 13.116 0.0632 -0.1973 -0.5812 +53334TIP3 H170065 4.935 8.713 13.192 0.9377 0.8978 -0.1603 +53334TIP3 H270066 4.954 8.751 13.047 -0.5256 -0.9383 -0.8776 +53335TIP3 OH270067 6.331 3.610 10.187 0.4410 -0.0601 0.1766 +53335TIP3 H170068 6.411 3.658 10.208 0.3034 1.0961 -1.7074 +53335TIP3 H270069 6.360 3.536 10.134 0.4125 -0.7763 1.1232 +53336TIP3 OH270070 4.379 11.209 12.438 0.7715 -0.1542 0.0453 +53336TIP3 H170071 4.373 11.304 12.442 -0.4994 -0.1284 -1.5184 +53336TIP3 H270072 4.365 11.187 12.345 3.3314 -1.7414 -0.0583 +53337TIP3 OH270073 4.078 4.532 10.988 -0.5715 0.7607 -0.0474 +53337TIP3 H170074 4.012 4.591 11.026 0.0341 0.5946 1.3087 +53337TIP3 H270075 4.116 4.487 11.063 0.8322 0.5787 -0.8451 +53338TIP3 OH270076 6.641 6.270 15.886 0.4634 -0.4914 -0.3558 +53338TIP3 H170077 6.719 6.241 15.839 0.5532 2.2592 -2.1070 +53338TIP3 H270078 6.571 6.268 15.821 -0.3276 -0.4024 0.4754 +53339TIP3 OH270079 3.150 3.027 10.309 -0.3185 -0.1290 0.3113 +53339TIP3 H170080 3.207 3.077 10.369 0.5683 -1.0469 0.2645 +53339TIP3 H270081 3.068 3.076 10.308 0.3157 0.9961 0.7392 +53340TIP3 OH270082 11.524 9.567 9.188 -0.3051 0.1144 0.0741 +53340TIP3 H170083 11.491 9.654 9.168 0.5122 0.5951 0.7865 +53340TIP3 H270084 11.584 9.580 9.261 0.5463 -0.9166 -0.4211 +53341TIP3 OH270085 11.340 1.569 9.386 0.1214 0.3028 0.2906 +53341TIP3 H170086 11.365 1.577 9.294 2.3750 2.3021 0.9651 +53341TIP3 H270087 11.253 1.607 9.392 0.8184 2.1523 -0.7235 +53342TIP3 OH270088 5.785 1.063 15.212 -0.0274 -0.6132 -0.1495 +53342TIP3 H170089 5.844 0.988 15.219 0.0415 -0.7432 -1.7408 +53342TIP3 H270090 5.802 1.115 15.290 0.6019 -1.7710 0.5057 +53343TIP3 OH270091 6.079 3.782 13.575 -0.6442 0.1356 -0.1227 +53343TIP3 H170092 6.141 3.772 13.647 -0.4610 -0.6909 -0.3825 +53343TIP3 H270093 6.122 3.840 13.513 -0.2554 -0.1890 -0.1591 +53344TIP3 OH270094 1.499 8.723 12.743 0.2127 -0.4580 0.0952 +53344TIP3 H170095 1.520 8.747 12.833 0.3613 -0.5447 0.0834 +53344TIP3 H270096 1.523 8.631 12.736 3.0018 0.2445 -0.8606 +53345TIP3 OH270097 1.509 9.007 11.212 0.3064 0.3898 -0.1549 +53345TIP3 H170098 1.600 8.986 11.192 0.3236 0.9055 -0.6576 +53345TIP3 H270099 1.459 8.969 11.139 0.2031 0.8397 -0.3196 +53346TIP3 OH270100 0.193 8.094 14.312 0.5638 0.0676 -0.6298 +53346TIP3 H170101 0.229 8.081 14.399 -4.3111 -1.8159 1.4971 +53346TIP3 H270102 0.151 8.180 14.316 -1.4294 -0.8530 -0.2015 +53347TIP3 OH270103 9.426 5.022 11.787 -0.2138 -0.1468 -0.1340 +53347TIP3 H170104 9.403 4.929 11.786 2.2238 -0.8541 1.0827 +53347TIP3 H270105 9.408 5.050 11.877 -2.7222 1.1456 -0.9499 +53348TIP3 OH270106 4.260 7.892 9.253 0.5201 -0.3538 0.0139 +53348TIP3 H170107 4.263 7.893 9.349 1.9825 -3.5437 0.1625 +53348TIP3 H270108 4.188 7.833 9.232 -0.3616 1.0074 -0.9263 +53349TIP3 OH270109 4.410 6.215 12.216 0.2988 0.0477 -0.4347 +53349TIP3 H170110 4.448 6.128 12.228 -1.0282 -0.8626 -2.2545 +53349TIP3 H270111 4.319 6.206 12.244 -0.4533 0.1716 -2.6015 +53350TIP3 OH270112 4.013 1.778 11.233 0.0897 -0.3144 -0.0019 +53350TIP3 H170113 4.062 1.777 11.315 0.2666 0.6750 -0.0808 +53350TIP3 H270114 4.079 1.762 11.166 0.2678 0.6891 -0.0819 +53351TIP3 OH270115 7.264 3.192 14.785 -0.2828 0.4062 -0.5373 +53351TIP3 H170116 7.310 3.133 14.726 -1.1585 -0.2248 -0.6156 +53351TIP3 H270117 7.228 3.260 14.728 -1.3659 -0.3576 -0.7845 +53352TIP3 OH270118 0.358 5.641 13.219 -0.5254 0.3889 -0.0933 +53352TIP3 H170119 0.281 5.624 13.164 -0.1962 -0.7183 -0.2332 +53352TIP3 H270120 0.432 5.629 13.160 -0.2453 2.2141 -0.1483 +53353TIP3 OH270121 2.782 1.953 12.629 -0.1106 0.2269 -0.6701 +53353TIP3 H170122 2.692 1.945 12.660 -0.2509 0.8064 -0.9224 +53353TIP3 H270123 2.783 1.909 12.544 -0.2507 0.5672 -0.8487 +53354TIP3 OH270124 4.332 2.017 10.583 0.6716 -0.4409 -0.1970 +53354TIP3 H170125 4.357 1.938 10.535 0.9607 1.2432 -3.0345 +53354TIP3 H270126 4.413 2.066 10.592 0.1702 0.3919 -0.1694 +53355TIP3 OH270127 1.182 6.712 12.286 0.4359 0.2956 0.5244 +53355TIP3 H170128 1.257 6.660 12.256 -0.4576 0.5416 -2.4394 +53355TIP3 H270129 1.150 6.665 12.364 0.0602 -3.4026 -1.6028 +53356TIP3 OH270130 9.078 2.960 13.810 -0.6890 -0.4085 0.1396 +53356TIP3 H170131 9.016 2.928 13.745 -0.7498 1.5012 -0.7966 +53356TIP3 H270132 9.055 2.913 13.890 -1.6489 -1.6234 -0.8120 +53357TIP3 OH270133 7.295 7.931 15.361 0.3760 0.1343 -0.6855 +53357TIP3 H170134 7.336 7.904 15.278 -0.8530 -2.2370 -0.6149 +53357TIP3 H270135 7.335 8.015 15.381 1.0744 0.5668 -3.4459 +53358TIP3 OH270136 7.361 2.665 10.054 -0.1393 0.1807 -0.4616 +53358TIP3 H170137 7.389 2.650 9.963 -1.1341 -0.9099 -0.6109 +53358TIP3 H270138 7.294 2.598 10.070 1.4041 -0.9726 1.7298 +53359TIP3 OH270139 2.921 2.751 11.711 0.4298 0.1397 0.1904 +53359TIP3 H170140 2.930 2.737 11.805 -1.1355 0.7418 0.4510 +53359TIP3 H270141 3.011 2.766 11.680 1.1853 -1.9117 1.2541 +53360TIP3 OH270142 6.024 8.611 11.164 0.2577 -0.2721 0.6740 +53360TIP3 H170143 6.066 8.605 11.078 -0.1656 0.0786 0.4373 +53360TIP3 H270144 5.985 8.525 11.177 0.8325 -0.5245 0.7901 +53361TIP3 OH270145 6.899 10.151 7.604 0.6442 -0.4475 0.0781 +53361TIP3 H170146 6.929 10.066 7.636 1.5492 0.0280 0.5279 +53361TIP3 H270147 6.954 10.168 7.527 0.2133 -0.4357 -0.2277 +53362TIP3 OH270148 9.744 4.231 14.585 -0.4552 -0.1335 -0.4370 +53362TIP3 H170149 9.662 4.231 14.535 -0.5547 0.8856 -0.3055 +53362TIP3 H270150 9.717 4.211 14.675 -0.6727 0.8275 -0.2681 +53363TIP3 OH270151 9.839 9.605 11.045 -0.0700 -0.2940 0.0690 +53363TIP3 H170152 9.894 9.559 10.983 1.2404 1.3375 -0.0674 +53363TIP3 H270153 9.873 9.579 11.131 -1.6783 -2.3046 0.1452 +53364TIP3 OH270154 11.486 4.427 12.911 -0.5129 -0.4067 -0.0430 +53364TIP3 H170155 11.479 4.336 12.882 -0.1360 -0.4227 -0.0869 +53364TIP3 H270156 11.426 4.475 12.854 1.2494 -0.2010 -1.8733 +53365TIP3 OH270157 4.189 1.467 11.176 0.4842 -0.4633 -0.5475 +53365TIP3 H170158 4.140 1.534 11.225 -2.0640 0.4443 -3.9744 +53365TIP3 H270159 4.153 1.384 11.206 2.0207 -0.3049 2.0509 +53366TIP3 OH270160 9.421 0.791 13.969 -0.3080 0.0491 -0.4730 +53366TIP3 H170161 9.497 0.732 13.973 0.3635 0.9393 0.6272 +53366TIP3 H270162 9.383 0.775 13.883 -0.2160 -2.0603 -0.1866 +53367TIP3 OH270163 5.165 6.351 15.030 0.0809 -0.2272 0.3085 +53367TIP3 H170164 5.178 6.428 14.975 1.1154 -1.8013 -1.7863 +53367TIP3 H270165 5.252 6.313 15.038 -0.1008 -0.2630 2.8293 +53368TIP3 OH270166 5.537 1.179 7.099 0.6394 -0.0005 -0.4406 +53368TIP3 H170167 5.563 1.271 7.100 0.4988 0.0559 1.5258 +53368TIP3 H270168 5.614 1.132 7.066 1.5620 0.6200 0.7447 +53369TIP3 OH270169 6.172 5.306 14.310 -0.2111 0.1404 -0.1423 +53369TIP3 H170170 6.262 5.330 14.289 1.3708 -2.8205 2.4240 +53369TIP3 H270171 6.148 5.241 14.244 -0.7621 1.3200 -1.1514 +53370TIP3 OH270172 10.655 7.917 13.705 -0.0613 -0.5871 0.3218 +53370TIP3 H170173 10.705 7.946 13.782 -0.7494 1.0653 0.2026 +53370TIP3 H270174 10.701 7.957 13.631 -1.7493 1.4127 0.2420 +53371TIP3 OH270175 7.461 10.783 9.759 -0.7167 -0.2991 0.8219 +53371TIP3 H170176 7.403 10.801 9.833 -2.2991 -1.8576 0.0360 +53371TIP3 H270177 7.461 10.687 9.752 1.8074 -0.3482 0.6317 +53372TIP3 OH270178 8.876 6.912 13.584 -0.7646 0.3126 0.7425 +53372TIP3 H170179 8.910 6.975 13.647 -1.0271 1.2499 -0.0148 +53372TIP3 H270180 8.910 6.943 13.499 -0.2282 -1.0400 0.4420 +53373TIP3 OH270181 10.906 1.783 8.086 0.0871 -0.2460 0.0849 +53373TIP3 H170182 10.873 1.792 7.996 0.2700 2.5624 0.1942 +53373TIP3 H270183 10.880 1.695 8.113 -1.3305 -0.6007 -2.1848 +53374TIP3 OH270184 5.143 5.263 8.305 -0.1820 -0.2347 0.1096 +53374TIP3 H170185 5.130 5.173 8.333 -3.3149 0.3121 0.7829 +53374TIP3 H270186 5.129 5.316 8.383 -2.3574 0.9651 -0.9751 +53375TIP3 OH270187 7.946 5.657 8.903 -0.0874 -0.0363 0.0634 +53375TIP3 H170188 7.913 5.611 8.980 -0.2938 -1.5121 -0.8779 +53375TIP3 H270189 7.890 5.628 8.831 1.5882 -0.5729 -1.0941 +53376TIP3 OH270190 9.100 7.699 9.601 0.3896 -0.3325 0.1987 +53376TIP3 H170191 9.035 7.655 9.546 -0.9638 1.8619 -0.0972 +53376TIP3 H270192 9.154 7.747 9.539 1.1222 -0.6552 0.5806 +53377TIP3 OH270193 3.855 1.895 13.495 -0.8305 0.1756 0.7908 +53377TIP3 H170194 3.898 1.813 13.520 -0.0443 0.1650 -0.5291 +53377TIP3 H270195 3.921 1.963 13.513 -0.3754 0.2019 -0.8625 +53378TIP3 OH270196 2.832 5.665 9.404 0.4831 0.1231 -0.0582 +53378TIP3 H170197 2.793 5.693 9.487 0.9845 1.3737 -0.2236 +53378TIP3 H270198 2.782 5.712 9.337 -0.1728 -1.1686 -0.5228 +53379TIP3 OH270199 8.266 7.954 12.241 0.3593 -0.0760 0.1649 +53379TIP3 H170200 8.327 7.898 12.290 -0.5190 -0.8644 0.3963 +53379TIP3 H270201 8.292 7.941 12.149 -0.4625 -1.7050 0.1193 +53380TIP3 OH270202 8.747 7.186 11.318 0.2227 -0.8356 -0.1620 +53380TIP3 H170203 8.746 7.207 11.224 3.0867 2.0144 0.2850 +53380TIP3 H270204 8.696 7.257 11.358 1.9894 0.0372 0.6451 +53381TIP3 OH270205 11.304 4.745 13.797 -0.1398 -0.0196 -0.8249 +53381TIP3 H170206 11.310 4.840 13.788 0.1643 -0.0073 -0.5042 +53381TIP3 H270207 11.306 4.729 13.891 3.2011 -0.5226 -0.8478 +53382TIP3 OH270208 0.216 3.244 14.042 -0.1495 -0.0908 -0.2556 +53382TIP3 H170209 0.275 3.233 14.117 -0.5714 0.8662 0.2310 +53382TIP3 H270210 0.130 3.217 14.075 -0.5174 1.2035 -0.0934 +53383TIP3 OH270211 9.059 10.509 10.690 0.3495 0.0259 -0.3637 +53383TIP3 H170212 9.109 10.428 10.701 1.3566 0.6146 -0.4657 +53383TIP3 H270213 9.077 10.537 10.601 -1.2214 -0.4203 -0.8485 +53384TIP3 OH270214 3.873 11.244 7.875 -0.4585 1.2254 0.6024 +53384TIP3 H170215 3.799 11.184 7.884 -0.5945 1.4107 0.7168 +53384TIP3 H270216 3.865 11.304 7.949 -1.2040 2.3409 -0.3465 +53385TIP3 OH270217 8.559 2.959 10.001 -0.4215 0.2740 0.0809 +53385TIP3 H170218 8.553 2.893 10.070 0.8727 0.0307 -0.0147 +53385TIP3 H270219 8.468 2.972 9.972 -0.6289 -2.1479 -0.5662 +53386TIP3 OH270220 1.273 2.482 11.429 -0.3041 -0.0156 -0.2265 +53386TIP3 H170221 1.182 2.485 11.400 0.6381 -0.2448 -3.7711 +53386TIP3 H270222 1.318 2.543 11.370 1.7621 0.7641 1.9890 +53387TIP3 OH270223 2.419 10.591 12.127 -0.0346 -0.0576 0.4343 +53387TIP3 H170224 2.443 10.515 12.179 -1.1937 -0.2933 0.6710 +53387TIP3 H270225 2.444 10.568 12.038 -4.1525 -2.6595 -0.3402 +53388TIP3 OH270226 9.084 1.531 8.085 -0.2802 -0.2740 0.0279 +53388TIP3 H170227 9.179 1.546 8.082 0.1206 -2.5678 -0.6698 +53388TIP3 H270228 9.060 1.543 8.177 1.1776 -2.1241 0.7064 +53389TIP3 OH270229 1.734 4.614 14.071 0.2887 -0.6242 0.1930 +53389TIP3 H170230 1.829 4.620 14.077 0.6854 -1.2743 -3.4654 +53389TIP3 H270231 1.712 4.537 14.125 1.6072 0.1976 2.0333 +53390TIP3 OH270232 5.350 6.398 9.096 -0.2256 -0.3608 0.3674 +53390TIP3 H170233 5.332 6.465 9.029 -2.0643 -2.1461 -1.0470 +53390TIP3 H270234 5.295 6.424 9.170 -1.0544 -0.3410 -0.2277 +53391TIP3 OH270235 4.082 0.760 12.203 0.2232 0.0169 -0.0941 +53391TIP3 H170236 4.051 0.774 12.113 -1.6977 -0.6330 0.4002 +53391TIP3 H270237 4.093 0.665 12.209 0.9667 0.1216 0.1729 +53392TIP3 OH270238 9.377 10.106 13.022 0.6227 0.1041 0.3997 +53392TIP3 H170239 9.401 10.059 12.942 -0.5480 1.3999 -0.7572 +53392TIP3 H270240 9.331 10.041 13.076 1.8815 -0.9189 0.2773 +53393TIP3 OH270241 10.315 9.952 12.503 -0.3492 -0.3711 0.2739 +53393TIP3 H170242 10.276 10.039 12.498 -0.4818 -0.4450 -0.0052 +53393TIP3 H270243 10.270 9.901 12.435 0.0133 -0.5432 0.1566 +53394TIP3 OH270244 1.651 6.485 11.908 -0.2138 0.2927 -0.0961 +53394TIP3 H170245 1.736 6.494 11.951 -0.2845 0.7911 -0.0623 +53394TIP3 H270246 1.660 6.532 11.825 -0.1096 -0.5835 -0.5979 +53395TIP3 OH270247 9.893 5.938 11.539 0.4886 0.1887 0.3694 +53395TIP3 H170248 9.880 5.997 11.464 -1.3898 -1.4592 -0.7169 +53395TIP3 H270249 9.982 5.956 11.569 0.4640 2.5654 -0.7599 +53396TIP3 OH270250 2.342 10.332 8.808 0.0556 0.3672 -0.2061 +53396TIP3 H170251 2.414 10.394 8.797 0.3077 0.4973 1.8794 +53396TIP3 H270252 2.340 10.313 8.902 -1.1193 -1.4734 -0.5466 +53397TIP3 OH270253 1.690 4.466 12.824 0.0519 -0.2691 -0.2269 +53397TIP3 H170254 1.626 4.481 12.893 1.2081 -1.7999 1.2532 +53397TIP3 H270255 1.692 4.371 12.813 -0.0925 -0.0790 -2.4126 +53398TIP3 OH270256 7.477 10.704 12.520 -0.3441 -0.7081 0.0742 +53398TIP3 H170257 7.398 10.712 12.467 -0.3537 0.6292 0.2592 +53398TIP3 H270258 7.471 10.774 12.584 -0.8915 -2.9515 2.6749 +53399TIP3 OH270259 6.655 4.189 11.059 -0.4424 0.4714 0.0687 +53399TIP3 H170260 6.727 4.170 11.118 0.9708 -1.7348 -2.2153 +53399TIP3 H270261 6.691 4.251 10.995 -0.9619 0.3500 -0.3525 +53400TIP3 OH270262 10.137 4.448 7.440 -0.0438 0.3076 -0.1610 +53400TIP3 H170263 10.084 4.513 7.486 -0.1096 -0.1716 0.4470 +53400TIP3 H270264 10.218 4.493 7.419 0.5317 0.1511 1.6090 +53401TIP3 OH270265 0.508 0.857 9.879 0.3161 -0.2790 -0.0149 +53401TIP3 H170266 0.555 0.933 9.844 -0.2692 0.4354 0.7180 +53401TIP3 H270267 0.542 0.783 9.829 2.8483 0.0759 1.0279 +53402TIP3 OH270268 3.016 9.218 15.014 0.0597 -0.4355 -0.2094 +53402TIP3 H170269 2.988 9.137 15.058 -0.4188 -2.1579 -3.3765 +53402TIP3 H270270 3.097 9.194 14.969 1.0221 1.5021 0.3981 +53403TIP3 OH270271 1.370 1.455 10.014 -0.4149 -0.0442 -0.3774 +53403TIP3 H170272 1.398 1.546 10.008 -0.0115 0.1246 2.6287 +53403TIP3 H270273 1.445 1.404 9.983 0.8697 0.6009 1.4976 +53404TIP3 OH270274 9.078 8.648 9.486 -0.0462 0.3330 -0.5770 +53404TIP3 H170275 9.071 8.684 9.574 -2.2124 -0.8536 -0.2168 +53404TIP3 H270276 9.026 8.708 9.432 0.1655 0.3045 -0.8141 +53405TIP3 OH270277 9.027 4.795 10.990 0.5360 0.0075 -0.0144 +53405TIP3 H170278 9.023 4.791 11.085 -1.8750 -3.3498 -0.0696 +53405TIP3 H270279 9.099 4.735 10.966 0.5112 0.0953 -0.3142 +53406TIP3 OH270280 7.356 1.752 9.092 -0.3312 -0.0676 0.5549 +53406TIP3 H170281 7.283 1.812 9.108 -0.3175 -0.6288 3.1653 +53406TIP3 H270282 7.325 1.668 9.125 0.6109 -0.9176 -0.6337 +53407TIP3 OH270283 1.001 10.848 13.799 0.3179 0.1321 -0.1502 +53407TIP3 H170284 0.942 10.853 13.874 3.5427 -0.8022 2.7031 +53407TIP3 H270285 0.993 10.757 13.769 -1.8944 0.8196 -1.9199 +53408TIP3 OH270286 8.970 4.731 14.837 0.1837 -0.4624 0.6225 +53408TIP3 H170287 9.045 4.699 14.887 2.0579 1.1971 -0.9255 +53408TIP3 H270288 8.919 4.781 14.900 2.0913 0.9851 1.1409 +53409TIP3 OH270289 7.501 2.578 10.619 -0.2205 -0.3381 0.6719 +53409TIP3 H170290 7.593 2.592 10.641 0.8191 0.5476 -3.4596 +53409TIP3 H270291 7.464 2.666 10.613 -1.3222 -0.6726 1.8653 +53410TIP3 OH270292 4.332 8.001 12.817 -0.2372 -0.2408 0.1505 +53410TIP3 H170293 4.371 7.940 12.754 1.6359 -0.9479 1.8880 +53410TIP3 H270294 4.373 8.085 12.798 0.5040 -0.5045 0.5418 +53411TIP3 OH270295 2.485 3.693 11.090 0.4533 0.3836 0.2918 +53411TIP3 H170296 2.480 3.699 10.995 -0.9649 -1.2390 0.2231 +53411TIP3 H270297 2.499 3.600 11.108 -1.6187 0.2586 1.6871 +53412TIP3 OH270298 8.798 3.856 10.280 0.4735 -0.1913 -0.1482 +53412TIP3 H170299 8.708 3.889 10.271 -0.5039 -2.8074 -1.0075 +53412TIP3 H270300 8.796 3.803 10.359 0.6599 -1.8994 -1.2477 +53413TIP3 OH270301 0.833 6.407 13.522 -0.1761 0.4527 0.5024 +53413TIP3 H170302 0.790 6.359 13.451 0.4364 -0.0698 0.4816 +53413TIP3 H270303 0.909 6.355 13.545 -0.4119 0.5551 1.6186 +53414TIP3 OH270304 5.508 11.060 10.744 0.0360 -0.6611 -0.3780 +53414TIP3 H170305 5.462 11.144 10.736 -0.4863 -0.8941 0.0613 +53414TIP3 H270306 5.486 11.030 10.832 1.9284 -0.2703 0.2871 +53415TIP3 OH270307 11.167 9.606 10.312 -0.4332 -0.4937 -0.3144 +53415TIP3 H170308 11.242 9.549 10.326 0.3536 0.6206 0.1062 +53415TIP3 H270309 11.162 9.617 10.217 0.4382 0.0859 -0.2945 +53416TIP3 OH270310 0.888 4.652 11.281 -0.1815 -0.0007 -0.2168 +53416TIP3 H170311 0.842 4.568 11.277 -1.6813 0.8002 -0.4455 +53416TIP3 H270312 0.959 4.637 11.343 -0.4419 -1.4239 -0.2263 +53417TIP3 OH270313 2.038 10.965 8.732 0.1177 0.4137 -0.5902 +53417TIP3 H170314 2.036 10.948 8.826 0.1899 -2.0188 -0.9558 +53417TIP3 H270315 2.120 11.013 8.718 0.0894 0.8254 0.5861 +53418TIP3 OH270316 8.336 2.305 12.424 -0.3902 0.1154 -0.3257 +53418TIP3 H170317 8.320 2.280 12.333 1.5275 0.2268 -0.7349 +53418TIP3 H270318 8.271 2.373 12.441 0.1484 1.1665 -2.1266 +53419TIP3 OH270319 8.981 8.331 13.433 0.2967 0.5414 -0.2093 +53419TIP3 H170320 8.982 8.236 13.429 0.4195 0.4551 1.2191 +53419TIP3 H270321 8.913 8.357 13.371 0.0195 -0.4974 -0.3644 +53420TIP3 OH270322 3.416 9.788 14.364 0.4815 -0.3656 -0.3650 +53420TIP3 H170323 3.392 9.743 14.445 0.4792 -0.3091 -0.3334 +53420TIP3 H270324 3.511 9.797 14.370 0.6353 -1.5013 -0.9697 +53421TIP3 OH270325 2.340 0.759 8.113 0.7986 0.1887 -0.2071 +53421TIP3 H170326 2.413 0.807 8.075 1.2084 0.3006 0.6838 +53421TIP3 H270327 2.268 0.770 8.051 1.0153 1.5602 -0.2421 +53422TIP3 OH270328 9.189 3.334 11.740 -0.2777 -0.1259 0.1261 +53422TIP3 H170329 9.121 3.350 11.805 0.9939 1.0309 1.2528 +53422TIP3 H270330 9.143 3.334 11.656 -1.5897 1.3060 0.7869 +53423TIP3 OH270331 11.030 1.664 13.152 -0.0142 0.6553 0.5271 +53423TIP3 H170332 10.977 1.652 13.231 -2.2941 0.8719 -0.8891 +53423TIP3 H270333 11.046 1.759 13.149 -0.2664 0.6989 0.5240 +53424TIP3 OH270334 1.960 9.700 12.733 -0.3028 -0.5647 0.4346 +53424TIP3 H170335 1.897 9.649 12.784 -1.9509 -0.0464 -0.9692 +53424TIP3 H270336 1.986 9.771 12.792 -1.4534 -0.4827 0.8655 +53425TIP3 OH270337 7.577 3.889 9.934 0.6385 -0.2888 -0.0710 +53425TIP3 H170338 7.538 3.925 10.014 1.2903 0.5289 -0.1051 +53425TIP3 H270339 7.510 3.902 9.866 -0.7150 -2.7361 0.6771 +53426TIP3 OH270340 7.478 0.725 11.495 -0.0858 -0.1652 0.1164 +53426TIP3 H170341 7.443 0.723 11.585 -1.4847 -2.2234 -0.3774 +53426TIP3 H270342 7.552 0.665 11.497 -0.3369 -0.4908 -0.1570 +53427TIP3 OH270343 2.279 7.414 12.517 -0.2943 0.2222 -0.2123 +53427TIP3 H170344 2.330 7.491 12.540 1.4539 -0.0459 -2.7850 +53427TIP3 H270345 2.220 7.444 12.447 -0.2235 -0.5550 -0.6214 +53428TIP3 OH270346 0.864 8.796 13.734 0.3830 -0.7155 0.0972 +53428TIP3 H170347 0.910 8.829 13.811 -0.2162 0.0433 0.1402 +53428TIP3 H270348 0.839 8.706 13.758 0.9796 -0.7921 0.4401 +53429TIP3 OH270349 1.403 7.536 12.437 -0.3906 0.0218 -0.5098 +53429TIP3 H170350 1.401 7.623 12.477 1.9201 0.3172 -0.8669 +53429TIP3 H270351 1.471 7.489 12.485 -0.5226 -1.0628 -1.3396 +53430TIP3 OH270352 3.172 8.153 11.744 0.0466 -0.3527 -0.1358 +53430TIP3 H170353 3.083 8.144 11.777 -0.5888 0.2318 -1.6322 +53430TIP3 H270354 3.228 8.142 11.822 -1.3364 -0.1062 0.9179 +53431TIP3 OH270355 2.431 9.200 13.735 -0.1895 0.1784 0.3839 +53431TIP3 H170356 2.406 9.292 13.744 0.4853 0.4960 -0.7379 +53431TIP3 H270357 2.506 9.189 13.792 -1.9881 -0.4567 2.7752 +53432TIP3 OH270358 5.870 5.276 15.258 0.1755 0.0285 0.0458 +53432TIP3 H170359 5.841 5.363 15.285 -0.6988 -0.1143 -0.3932 +53432TIP3 H270360 5.904 5.236 15.338 1.4624 1.0937 0.0742 +53433TIP3 OH270361 8.675 10.053 14.707 0.5723 -0.6948 -0.3518 +53433TIP3 H170362 8.713 10.141 14.706 -0.2232 -0.3195 -2.1300 +53433TIP3 H270363 8.612 10.054 14.635 -1.7392 -1.7601 1.5297 +53434TIP3 OH270364 10.014 0.403 7.947 0.0158 -0.0492 0.3145 +53434TIP3 H170365 10.060 0.485 7.929 -0.1507 -0.4385 -2.1725 +53434TIP3 H270366 10.049 0.341 7.883 -3.4799 -0.5289 -1.3564 +53435TIP3 OH270367 0.683 9.725 12.600 0.1339 -0.4641 0.1108 +53435TIP3 H170368 0.637 9.676 12.668 1.3677 -2.2863 -0.3092 +53435TIP3 H270369 0.664 9.817 12.619 -0.2702 -0.9778 2.3689 +53436TIP3 OH270370 8.725 0.543 8.855 0.2852 -0.5029 -0.0541 +53436TIP3 H170371 8.683 0.536 8.769 -1.5008 1.6318 0.5495 +53436TIP3 H270372 8.809 0.586 8.837 -0.1260 0.0467 -0.7504 +53437TIP3 OH270373 5.480 10.149 10.767 0.0638 0.2560 -0.0442 +53437TIP3 H170374 5.423 10.119 10.696 0.3110 0.9030 -0.5224 +53437TIP3 H270375 5.524 10.070 10.797 -0.5609 -0.1390 -0.1424 +53438TIP3 OH270376 2.807 7.786 10.444 -0.1854 0.4171 0.3211 +53438TIP3 H170377 2.807 7.850 10.516 -0.6961 -0.5123 1.1799 +53438TIP3 H270378 2.744 7.720 10.471 2.5268 -2.1338 1.0141 +53439TIP3 OH270379 7.228 3.372 10.449 0.2268 -0.8797 0.1166 +53439TIP3 H170380 7.319 3.342 10.458 0.2287 -1.5866 -1.7848 +53439TIP3 H270381 7.235 3.466 10.434 0.5642 -0.7834 0.8164 +53440TIP3 OH270382 1.592 10.629 14.003 0.0152 0.0509 -0.3689 +53440TIP3 H170383 1.609 10.535 14.003 1.2079 0.1794 1.8325 +53440TIP3 H270384 1.662 10.666 13.950 -0.8558 -0.3171 -1.8184 +53441TIP3 OH270385 7.611 9.406 12.184 0.0497 -0.4213 -0.1261 +53441TIP3 H170386 7.636 9.493 12.152 -0.0156 -0.5962 -0.6726 +53441TIP3 H270387 7.517 9.401 12.166 0.1972 -0.8866 -0.7795 +53442TIP3 OH270388 9.010 1.097 14.683 0.5168 -0.0602 -0.1638 +53442TIP3 H170389 9.030 1.125 14.772 -0.6318 -0.9410 0.4038 +53442TIP3 H270390 9.089 1.053 14.653 0.4165 -1.0887 0.9994 +53443TIP3 OH270391 1.247 1.591 8.399 -0.1600 0.0536 0.0332 +53443TIP3 H170392 1.166 1.560 8.358 0.4082 1.5064 -2.3591 +53443TIP3 H270393 1.297 1.510 8.416 -1.2857 -0.7234 -0.2330 +53444TIP3 OH270394 3.973 2.159 13.141 0.0592 0.3335 -0.4694 +53444TIP3 H170395 3.890 2.127 13.177 0.6551 0.5782 1.2232 +53444TIP3 H270396 3.954 2.177 13.049 -1.9028 0.8749 -0.0092 +53445TIP3 OH270397 6.043 5.999 15.288 0.2958 0.4217 0.0162 +53445TIP3 H170398 5.998 5.917 15.269 -0.8935 0.7672 1.2335 +53445TIP3 H270399 5.973 6.063 15.304 1.1832 1.7908 -1.2753 +53446TIP3 OH270400 0.827 4.688 8.818 0.3880 -0.3792 0.1463 +53446TIP3 H170401 0.742 4.705 8.777 0.5277 -0.2185 -0.0845 +53446TIP3 H270402 0.807 4.631 8.892 -0.1493 0.9811 1.1100 +53447TIP3 OH270403 4.318 1.030 11.628 -0.0451 -0.4468 -0.5485 +53447TIP3 H170404 4.282 0.944 11.605 1.5468 -1.2051 -0.3607 +53447TIP3 H270405 4.391 1.042 11.567 0.8190 -0.0209 0.5445 +53448TIP3 OH270406 9.761 6.955 14.008 -0.1306 0.1021 -0.0112 +53448TIP3 H170407 9.820 6.880 13.999 -0.0057 0.1402 0.4836 +53448TIP3 H270408 9.765 6.999 13.923 3.2520 2.0931 1.0180 +53449TIP3 OH270409 6.941 9.147 12.599 0.2221 0.3250 0.4789 +53449TIP3 H170410 7.030 9.126 12.628 0.9253 -0.9839 -2.3399 +53449TIP3 H270411 6.941 9.243 12.591 0.7762 0.4960 2.1751 +53450TIP3 OH270412 0.887 10.625 8.838 0.4719 -0.1276 0.0361 +53450TIP3 H170413 0.933 10.643 8.755 0.2597 -0.8162 -0.2379 +53450TIP3 H270414 0.800 10.598 8.811 -0.5946 2.4411 0.5903 +53451TIP3 OH270415 9.439 1.860 12.114 0.0252 -0.2720 -0.4066 +53451TIP3 H170416 9.414 1.949 12.140 0.1010 0.0575 -1.4199 +53451TIP3 H270417 9.355 1.814 12.104 -0.0661 -0.0010 -0.9303 +53452TIP3 OH270418 10.765 8.925 10.162 -0.2850 0.5038 0.0497 +53452TIP3 H170419 10.714 8.906 10.084 -1.0842 1.9111 0.2059 +53452TIP3 H270420 10.785 9.018 10.157 -0.1909 0.5879 1.4221 +53453TIP3 OH270421 5.664 5.627 14.756 0.2031 0.1472 0.1895 +53453TIP3 H170422 5.658 5.704 14.811 0.9521 0.7768 -0.5827 +53453TIP3 H270423 5.621 5.652 14.674 1.6822 0.2563 -0.5855 +53454TIP3 OH270424 6.800 9.084 10.948 -0.4177 0.2410 -0.2899 +53454TIP3 H170425 6.745 9.038 10.885 -0.2518 -1.8619 1.0084 +53454TIP3 H270426 6.738 9.128 11.006 -0.5915 1.2246 -1.1908 +53455TIP3 OH270427 0.110 1.906 8.694 0.5735 0.1815 -0.8214 +53455TIP3 H170428 0.017 1.924 8.700 0.1224 -1.2699 -2.4922 +53455TIP3 H270429 0.151 1.992 8.691 -0.8900 0.8918 -1.9554 +53456TIP3 OH270430 6.443 3.060 8.553 -0.0730 0.5523 -0.1843 +53456TIP3 H170431 6.408 3.140 8.594 0.7429 0.9094 -0.1694 +53456TIP3 H270432 6.395 3.052 8.471 -1.9648 -0.3454 0.9403 +53457TIP3 OH270433 10.831 4.659 9.442 -1.0522 0.9256 -0.1817 +53457TIP3 H170434 10.842 4.754 9.446 -0.7887 0.9231 -0.7005 +53457TIP3 H270435 10.911 4.628 9.400 0.0455 0.2207 2.2921 +53458TIP3 OH270436 5.865 3.095 9.674 0.1250 0.2774 0.6365 +53458TIP3 H170437 5.806 3.038 9.624 -0.3600 0.1162 1.3719 +53458TIP3 H270438 5.948 3.047 9.677 0.5763 0.8784 -1.1185 +53459TIP3 OH270439 0.351 0.907 12.195 -0.4670 -0.2100 -0.2980 +53459TIP3 H170440 0.383 0.871 12.278 2.8220 0.0690 -1.2913 +53459TIP3 H270441 0.404 0.985 12.180 0.1041 -1.0307 -3.2996 +53460TIP3 OH270442 5.474 3.018 12.535 0.0474 0.2621 0.5295 +53460TIP3 H170443 5.503 3.019 12.444 1.2034 2.5000 0.8476 +53460TIP3 H270444 5.555 3.015 12.587 -0.5527 0.1278 1.4881 +53461TIP3 OH270445 3.365 6.120 13.730 -0.5655 0.2132 0.2678 +53461TIP3 H170446 3.386 6.149 13.819 0.4461 -1.3048 0.5678 +53461TIP3 H270447 3.408 6.035 13.722 -1.2430 -0.0087 -1.4385 +53462TIP3 OH270448 8.128 6.396 13.737 -0.0955 0.4861 0.3080 +53462TIP3 H170449 8.152 6.488 13.725 -1.0908 0.7781 0.4241 +53462TIP3 H270450 8.145 6.356 13.652 -0.8860 1.0788 -0.1518 +53463TIP3 OH270451 8.274 1.023 8.205 -0.1745 0.6483 0.6597 +53463TIP3 H170452 8.263 1.093 8.140 1.9558 -0.2731 -0.8040 +53463TIP3 H270453 8.269 0.942 8.154 4.6486 -0.0658 0.8566 +53464TIP3 OH270454 7.005 0.759 15.061 -0.4583 -0.2935 -0.1748 +53464TIP3 H170455 6.997 0.852 15.041 2.3018 -0.0447 -0.5275 +53464TIP3 H270456 7.008 0.755 15.157 -0.5928 -0.0258 -0.1574 +53465TIP3 OH270457 0.528 0.653 11.303 0.4144 -0.0298 0.0443 +53465TIP3 H170458 0.589 0.592 11.260 1.5729 0.1055 1.4136 +53465TIP3 H270459 0.518 0.618 11.392 -1.9114 -0.3034 -0.2703 +53466TIP3 OH270460 5.617 8.814 10.802 0.0576 0.5852 -0.2471 +53466TIP3 H170461 5.630 8.853 10.888 -0.7154 -1.4902 0.8569 +53466TIP3 H270462 5.704 8.782 10.777 0.0588 0.1365 0.3116 +53467TIP3 OH270463 4.270 5.486 12.575 0.2038 -0.8468 -0.6968 +53467TIP3 H170464 4.286 5.569 12.532 -2.1785 -0.0983 -0.2875 +53467TIP3 H270465 4.315 5.421 12.521 2.2962 0.6867 -0.8934 +53468TIP3 OH270466 1.459 1.976 11.119 -0.3399 -0.4395 0.2145 +53468TIP3 H170467 1.425 2.059 11.153 -0.4462 -0.1791 -0.5038 +53468TIP3 H270468 1.540 1.961 11.167 1.1722 1.5041 -1.5417 +53469TIP3 OH270469 7.362 6.405 8.713 0.4271 0.3735 -0.5704 +53469TIP3 H170470 7.426 6.389 8.645 0.0643 -0.2195 -0.7784 +53469TIP3 H270471 7.277 6.400 8.668 0.1382 -0.8898 0.0596 +53470TIP3 OH270472 0.705 11.082 12.046 0.1453 0.4181 -0.0648 +53470TIP3 H170473 0.639 11.150 12.039 1.4048 1.7831 0.6199 +53470TIP3 H270474 0.737 11.069 11.957 -0.1552 0.6664 -0.2078 +53471TIP3 OH270475 5.645 8.131 11.265 0.0267 -0.2551 -0.3885 +53471TIP3 H170476 5.596 8.093 11.193 1.3626 -0.7089 -1.0972 +53471TIP3 H270477 5.702 8.061 11.296 0.5081 0.3515 0.1518 +53472TIP3 OH270478 5.359 9.706 9.372 -0.1515 0.4522 0.4635 +53472TIP3 H170479 5.304 9.766 9.322 -1.4291 -0.3470 0.8557 +53472TIP3 H270480 5.339 9.620 9.336 0.1842 0.0523 1.2193 +53473TIP3 OH270481 9.772 0.564 8.125 -0.0373 0.5991 -0.1023 +53473TIP3 H170482 9.677 0.580 8.128 0.1506 1.5603 1.0747 +53473TIP3 H270483 9.807 0.634 8.070 -0.0980 -0.4295 -1.5444 +53474TIP3 OH270484 10.101 9.436 12.074 -0.0831 0.1320 -0.0274 +53474TIP3 H170485 10.149 9.359 12.105 0.5691 0.9027 0.9112 +53474TIP3 H270486 10.054 9.468 12.150 1.1682 1.7751 0.1277 +53475TIP3 OH270487 9.680 2.919 12.521 0.0402 0.4336 -0.1889 +53475TIP3 H170488 9.664 2.863 12.445 -2.6362 0.2509 0.4423 +53475TIP3 H270489 9.622 2.885 12.589 0.5998 2.1010 1.1846 +53476TIP3 OH270490 3.718 9.897 9.033 -0.2456 0.4307 -0.4551 +53476TIP3 H170491 3.665 9.912 9.112 0.1439 0.3190 -0.1714 +53476TIP3 H270492 3.755 9.810 9.045 0.9234 0.9553 -0.1095 +53477TIP3 OH270493 8.209 7.249 10.339 -0.5435 0.6316 0.2036 +53477TIP3 H170494 8.213 7.324 10.280 1.1359 0.1591 -0.3617 +53477TIP3 H270495 8.191 7.174 10.281 0.4097 0.2612 0.3580 +53478TIP3 OH270496 11.149 10.692 12.904 0.2749 -0.2151 0.1702 +53478TIP3 H170497 11.107 10.633 12.842 1.4251 -1.3708 0.4466 +53478TIP3 H270498 11.130 10.779 12.870 -1.1394 -0.7348 -0.4616 +53479TIP3 OH270499 9.505 3.617 9.685 -0.3411 0.1133 0.2340 +53479TIP3 H170500 9.449 3.616 9.607 1.9051 -1.0432 -1.4903 +53479TIP3 H270501 9.540 3.528 9.689 2.4838 1.1607 0.3239 +53480TIP3 OH270502 7.951 1.383 8.882 0.3887 -0.0411 -0.0307 +53480TIP3 H170503 7.931 1.476 8.897 -0.0694 -0.6169 4.2064 +53480TIP3 H270504 7.874 1.337 8.916 2.5326 -1.9704 2.6781 +53481TIP3 OH270505 4.094 1.484 12.764 0.5526 0.2164 -0.0734 +53481TIP3 H170506 4.159 1.414 12.772 0.5600 -0.0459 -1.9791 +53481TIP3 H270507 4.145 1.560 12.735 0.4076 0.7945 1.1363 +53482TIP3 OH270508 8.515 4.888 8.103 -0.3250 0.2288 -0.2359 +53482TIP3 H170509 8.469 4.891 8.187 -1.1318 -0.9868 -0.5949 +53482TIP3 H270510 8.475 4.814 8.057 1.5491 -0.4627 -0.8553 +53483TIP3 OH270511 5.179 4.692 7.651 0.0520 -0.2723 -0.7104 +53483TIP3 H170512 5.221 4.616 7.690 0.5113 0.6766 0.7463 +53483TIP3 H270513 5.085 4.673 7.656 0.1442 -0.5803 0.0183 +53484TIP3 OH270514 6.891 7.647 9.668 0.1416 -0.2203 0.4509 +53484TIP3 H170515 6.897 7.712 9.599 -0.3498 -0.6439 -0.0056 +53484TIP3 H270516 6.877 7.697 9.748 -1.2726 0.2033 -0.0313 +53485TIP3 OH270517 9.096 3.687 14.291 -0.2751 0.0134 -0.1163 +53485TIP3 H170518 9.061 3.624 14.227 -0.7638 -0.0705 0.2357 +53485TIP3 H270519 9.100 3.770 14.243 -0.0185 -0.1902 -0.4561 +53486TIP3 OH270520 0.349 2.673 13.643 0.1486 -0.6815 0.0405 +53486TIP3 H170521 0.262 2.644 13.671 0.0114 0.0063 0.3310 +53486TIP3 H270522 0.408 2.605 13.675 -0.2477 -1.0239 0.0634 +53487TIP3 OH270523 11.018 3.257 14.521 0.1386 -0.0993 -0.5654 +53487TIP3 H170524 11.052 3.172 14.550 -0.3782 0.2417 1.1280 +53487TIP3 H270525 10.932 3.264 14.563 0.6781 1.7762 0.2940 +53488TIP3 OH270526 11.469 9.594 7.917 -0.2552 0.1156 -0.0275 +53488TIP3 H170527 11.390 9.574 7.866 -0.7736 -0.0666 0.8345 +53488TIP3 H270528 11.541 9.562 7.862 -0.9304 -2.2520 0.3208 +53489TIP3 OH270529 7.053 9.988 12.904 -0.2349 0.3067 0.7076 +53489TIP3 H170530 7.051 10.010 12.997 -0.2043 0.4366 0.6775 +53489TIP3 H270531 7.140 10.017 12.875 0.4466 -1.2775 1.0280 +53490TIP3 OH270532 3.163 9.303 13.337 -0.0232 -0.0673 -0.0085 +53490TIP3 H170533 3.104 9.313 13.412 -1.4754 1.4394 -1.2764 +53490TIP3 H270534 3.207 9.387 13.330 -1.4285 0.5737 -2.0156 +53491TIP3 OH270535 2.047 5.247 10.114 -0.6035 -0.8237 -0.4924 +53491TIP3 H170536 2.097 5.224 10.036 2.3178 -2.4800 1.6792 +53491TIP3 H270537 2.027 5.163 10.156 -2.0647 0.0076 0.6000 +53492TIP3 OH270538 11.480 2.318 10.936 -0.0486 0.4939 -0.2553 +53492TIP3 H170539 11.530 2.261 10.877 -0.7430 0.9939 -1.3714 +53492TIP3 H270540 11.444 2.259 11.002 -0.6047 -0.3711 -1.2897 +53493TIP3 OH270541 10.561 0.495 12.501 -0.0427 0.4077 -0.3648 +53493TIP3 H170542 10.585 0.568 12.557 -0.9827 1.4215 -1.2245 +53493TIP3 H270543 10.606 0.513 12.418 -0.5039 0.1711 -0.6707 +53494TIP3 OH270544 3.324 7.197 13.915 0.2881 -0.3136 0.6716 +53494TIP3 H170545 3.300 7.276 13.866 -1.1645 0.2166 2.1174 +53494TIP3 H270546 3.418 7.188 13.901 0.1372 0.4130 -1.2842 +53495TIP3 OH270547 5.882 1.946 9.139 -0.3404 0.0501 -0.6698 +53495TIP3 H170548 5.977 1.957 9.143 -0.3415 -0.1097 -0.1394 +53495TIP3 H270549 5.851 2.019 9.086 0.0385 0.3196 -0.5175 +53496TIP3 OH270550 9.465 2.653 12.940 0.2991 0.4917 0.4364 +53496TIP3 H170551 9.513 2.580 12.978 -0.3462 -0.4128 -0.4504 +53496TIP3 H270552 9.501 2.730 12.985 3.0751 -0.0421 -0.6209 +53497TIP3 OH270553 3.208 5.318 13.317 -0.4819 -0.1309 -0.2662 +53497TIP3 H170554 3.197 5.321 13.222 0.1535 1.0110 -0.3073 +53497TIP3 H270555 3.290 5.364 13.335 -0.2818 -0.8462 0.7953 +53498TIP3 OH270556 0.927 7.097 14.251 -0.0582 0.6871 -0.4470 +53498TIP3 H170557 0.948 7.188 14.226 0.2871 0.9335 0.6858 +53498TIP3 H270558 0.930 7.097 14.346 2.8184 -1.1767 -0.4332 +53499TIP3 OH270559 8.450 4.623 15.021 -0.1582 0.2023 0.4623 +53499TIP3 H170560 8.358 4.623 14.995 0.0872 -0.1451 -0.4507 +53499TIP3 H270561 8.470 4.530 15.035 0.6552 0.0091 -1.6410 +53500TIP3 OH270562 3.406 0.590 9.766 0.0284 0.3923 -0.1208 +53500TIP3 H170563 3.374 0.646 9.695 -0.7381 -0.2666 -0.3134 +53500TIP3 H270564 3.374 0.503 9.744 2.3806 -0.4283 -0.5667 +53501TIP3 OH270565 5.861 6.365 12.725 0.3160 -0.3514 0.2507 +53501TIP3 H170566 5.836 6.411 12.644 0.5650 -0.0590 0.3373 +53501TIP3 H270567 5.790 6.383 12.786 0.8059 0.6263 0.5535 +53502TIP3 OH270568 3.045 4.743 8.435 -0.7636 0.2187 -0.8378 +53502TIP3 H170569 2.991 4.665 8.429 0.3835 -0.9265 1.9118 +53502TIP3 H270570 3.010 4.791 8.510 1.0165 0.2037 0.0598 +53503TIP3 OH270571 1.304 4.035 12.434 0.5966 -0.2171 -0.6734 +53503TIP3 H170572 1.391 4.009 12.403 0.2338 -1.9006 -0.3703 +53503TIP3 H270573 1.259 3.952 12.452 -1.3415 0.5954 -1.5292 +53504TIP3 OH270574 9.954 10.658 9.276 0.2247 0.4819 -0.1059 +53504TIP3 H170575 9.939 10.736 9.330 -2.9609 0.6127 -0.9855 +53504TIP3 H270576 9.923 10.683 9.189 3.7747 -0.2367 -1.7579 +53505TIP3 OH270577 7.423 2.321 12.841 -0.0832 0.0961 -0.2145 +53505TIP3 H170578 7.503 2.272 12.858 0.6654 1.4602 0.3560 +53505TIP3 H270579 7.449 2.413 12.850 -1.3671 0.6273 -1.5507 +53506TIP3 OH270580 10.351 8.500 14.390 -0.1367 0.0815 -0.4590 +53506TIP3 H170581 10.402 8.483 14.469 1.4812 0.6143 -1.3293 +53506TIP3 H270582 10.269 8.453 14.403 -0.2758 0.8557 1.8880 +53507TIP3 OH270583 0.854 8.981 14.351 0.0297 -0.0756 0.1764 +53507TIP3 H170584 0.808 8.898 14.339 -1.5458 0.7284 0.3710 +53507TIP3 H270585 0.937 8.971 14.303 -0.5020 -1.4519 -0.4853 +53508TIP3 OH270586 0.160 9.848 11.310 -0.2550 0.2402 0.7204 +53508TIP3 H170587 0.074 9.825 11.343 -2.0754 4.4425 -0.3626 +53508TIP3 H270588 0.147 9.865 11.217 1.7633 0.8462 0.4846 +53509TIP3 OH270589 3.148 7.087 10.777 0.0501 -0.0616 0.0096 +53509TIP3 H170590 3.093 7.052 10.708 0.3292 -0.5183 0.0139 +53509TIP3 H270591 3.238 7.073 10.746 0.1690 0.9685 -0.1439 +53510TIP3 OH270592 3.475 4.492 9.538 0.0284 0.2952 0.0917 +53510TIP3 H170593 3.412 4.564 9.527 -0.2222 -0.1582 -1.8320 +53510TIP3 H270594 3.443 4.444 9.614 -1.0939 0.9446 0.0541 +53511TIP3 OH270595 0.673 3.184 8.108 -0.1895 -0.6448 0.0778 +53511TIP3 H170596 0.630 3.107 8.072 -1.9119 0.7784 -1.0625 +53511TIP3 H270597 0.636 3.258 8.059 0.8213 0.9819 1.6313 +53512TIP3 OH270598 11.303 1.056 12.622 -0.6465 -0.2957 0.3689 +53512TIP3 H170599 11.241 0.985 12.611 1.1906 -1.7568 -1.3739 +53512TIP3 H270600 11.376 1.017 12.670 1.1299 -0.1815 -2.0559 +53513TIP3 OH270601 2.142 7.265 13.745 0.4701 -0.3801 0.2286 +53513TIP3 H170602 2.076 7.250 13.677 1.0309 -1.3663 -0.1260 +53513TIP3 H270603 2.225 7.265 13.699 0.8246 -0.5692 0.8465 +53514TIP3 OH270604 2.273 6.568 10.607 -0.5941 0.3037 -0.2494 +53514TIP3 H170605 2.348 6.569 10.667 0.2346 0.6994 -1.2620 +53514TIP3 H270606 2.197 6.557 10.664 0.3609 -2.3964 0.6328 +53515TIP3 OH270607 5.134 10.639 13.364 -0.0765 0.2794 -0.5098 +53515TIP3 H170608 5.209 10.623 13.421 0.2764 0.7146 -0.8396 +53515TIP3 H270609 5.066 10.580 13.396 0.4346 -0.1815 -0.2580 +53516TIP3 OH270610 2.957 0.436 12.673 -0.4909 0.1234 0.4823 +53516TIP3 H170611 2.980 0.358 12.623 -0.5739 0.5626 -0.2640 +53516TIP3 H270612 2.867 0.421 12.702 -0.6476 0.1117 -0.0029 +53517TIP3 OH270613 9.283 10.642 11.087 0.2338 0.1719 -0.5241 +53517TIP3 H170614 9.338 10.587 11.032 2.3714 1.1106 0.5636 +53517TIP3 H270615 9.302 10.614 11.176 -2.4683 -0.6836 -0.1061 +53518TIP3 OH270616 0.560 0.693 12.923 -0.0455 0.3108 0.5329 +53518TIP3 H170617 0.511 0.752 12.980 0.0365 -1.0707 2.1409 +53518TIP3 H270618 0.508 0.612 12.923 0.5635 -0.0968 -0.4258 +53519TIP3 OH270619 8.774 10.804 12.577 0.3644 0.0538 -0.5390 +53519TIP3 H170620 8.836 10.872 12.603 -0.4457 0.7395 -0.3908 +53519TIP3 H270621 8.791 10.791 12.483 0.9687 -0.0191 -0.4238 +53520TIP3 OH270622 5.111 3.588 14.709 0.3691 0.1728 -0.0518 +53520TIP3 H170623 5.089 3.564 14.799 0.5974 -0.0662 -0.0560 +53520TIP3 H270624 5.194 3.636 14.716 -0.3622 1.4606 0.0088 +53521TIP3 OH270625 10.638 5.146 14.822 0.4304 -0.7407 0.1048 +53521TIP3 H170626 10.579 5.183 14.888 0.2978 -0.5409 -0.1225 +53521TIP3 H270627 10.688 5.079 14.869 -0.5592 -1.4972 0.1107 +53522TIP3 OH270628 8.108 2.387 11.455 0.2048 -0.5961 0.1680 +53522TIP3 H170629 8.142 2.476 11.445 -1.3520 -0.0211 -0.2151 +53522TIP3 H270630 8.176 2.342 11.506 2.3027 0.0090 -1.8896 +53523TIP3 OH270631 8.430 1.792 13.698 -0.3722 0.1776 0.6358 +53523TIP3 H170632 8.361 1.745 13.650 1.0575 -1.0407 -0.2871 +53523TIP3 H270633 8.500 1.728 13.708 1.2559 1.8237 0.1830 +53524TIP3 OH270634 10.931 9.747 13.918 -0.1854 -0.0212 -0.8662 +53524TIP3 H170635 10.969 9.808 13.982 -1.0578 0.2330 -0.5735 +53524TIP3 H270636 10.866 9.800 13.872 -1.1230 -0.7949 -0.4439 +53525TIP3 OH270637 1.574 8.536 9.419 -0.4628 -0.0578 0.0195 +53525TIP3 H170638 1.588 8.533 9.325 1.9668 -1.3163 0.3470 +53525TIP3 H270639 1.542 8.624 9.436 -2.4863 -0.2988 -2.1206 +53526TIP3 OH270640 0.152 5.800 8.649 0.0801 -0.2469 0.2330 +53526TIP3 H170641 0.177 5.718 8.691 -0.4880 -0.2950 0.4864 +53526TIP3 H270642 0.063 5.785 8.618 -0.4075 0.5936 1.1704 +53527TIP3 OH270643 7.627 0.943 11.398 -0.0536 0.4746 0.0730 +53527TIP3 H170644 7.594 0.854 11.413 -1.4725 1.1362 1.1264 +53527TIP3 H270645 7.549 0.995 11.381 0.7880 1.4800 -0.8483 +53528TIP3 OH270646 8.394 10.151 13.486 0.1421 0.3132 -0.0787 +53528TIP3 H170647 8.348 10.069 13.470 -0.1918 0.5376 -0.2592 +53528TIP3 H270648 8.368 10.208 13.414 0.1939 0.6575 0.1732 +53529TIP3 OH270649 6.137 6.693 13.884 -0.7588 -0.0303 0.4842 +53529TIP3 H170650 6.093 6.714 13.801 -2.6501 -0.6418 1.2772 +53529TIP3 H270651 6.157 6.599 13.877 0.4071 0.2195 0.1732 +53530TIP3 OH270652 1.193 2.361 12.789 -0.4120 -0.9125 -0.3273 +53530TIP3 H170653 1.119 2.303 12.769 -2.6952 1.5098 0.4308 +53530TIP3 H270654 1.233 2.323 12.867 -2.2784 -1.1790 0.5719 +53531TIP3 OH270655 1.227 0.327 13.590 -0.5113 0.6749 0.1446 +53531TIP3 H170656 1.274 0.364 13.516 -0.7530 1.9598 0.6180 +53531TIP3 H270657 1.295 0.307 13.654 -0.3307 -0.1918 -0.2992 +53532TIP3 OH270658 10.928 8.652 8.732 -0.7768 0.0888 0.4988 +53532TIP3 H170659 10.896 8.577 8.782 -0.2454 -0.8048 -0.4663 +53532TIP3 H270660 10.921 8.624 8.640 2.3927 -0.0434 0.1988 +53533TIP3 OH270661 5.538 10.035 11.571 0.1477 -0.1920 -0.6007 +53533TIP3 H170662 5.602 10.067 11.634 -0.1579 -0.4388 -0.1603 +53533TIP3 H270663 5.490 10.113 11.544 0.5214 -0.0299 -0.8105 +53534TIP3 OH270664 9.217 6.777 11.118 -0.1137 0.3457 0.0473 +53534TIP3 H170665 9.175 6.811 11.197 0.7186 1.8375 -0.1028 +53534TIP3 H270666 9.188 6.687 11.112 -2.7704 1.1013 0.2798 +53535TIP3 OH270667 11.215 0.672 11.465 -0.0142 0.0136 0.5099 +53535TIP3 H170668 11.144 0.607 11.467 -0.3015 0.2809 -0.5760 +53535TIP3 H270669 11.200 0.726 11.544 0.9484 -1.9328 2.1156 +53536TIP3 OH270670 1.942 8.866 14.008 0.0783 -0.1798 0.2771 +53536TIP3 H170671 2.030 8.902 14.015 0.1511 -0.2501 -0.2460 +53536TIP3 H270672 1.923 8.866 13.915 -0.0682 -1.1362 0.2912 +53537TIP3 OH270673 8.661 11.062 12.218 0.0586 0.1551 -0.2717 +53537TIP3 H170674 8.611 11.096 12.292 1.9149 0.6720 0.8205 +53537TIP3 H270675 8.667 11.136 12.157 0.3065 0.3964 0.0420 +53538TIP3 OH270676 3.831 10.510 13.317 -0.1240 0.5229 0.0640 +53538TIP3 H170677 3.893 10.552 13.257 0.2339 1.3228 0.9700 +53538TIP3 H270678 3.826 10.570 13.392 0.2726 -0.9765 1.3319 +53539TIP3 OH270679 6.610 10.781 9.163 0.3254 0.5967 0.0283 +53539TIP3 H170680 6.537 10.842 9.176 -0.5951 -0.6384 0.9290 +53539TIP3 H270681 6.649 10.772 9.250 -1.3146 -2.1709 0.5934 +53540TIP3 OH270682 1.617 7.069 9.247 0.5297 -0.2954 -0.4068 +53540TIP3 H170683 1.660 7.015 9.314 -0.1690 0.6286 0.8258 +53540TIP3 H270684 1.567 7.007 9.195 0.8936 -1.0126 0.0786 +53541TIP3 OH270685 5.470 2.481 12.831 -0.1344 0.6219 0.4887 +53541TIP3 H170686 5.484 2.537 12.907 -1.8166 -0.5160 1.7028 +53541TIP3 H270687 5.495 2.393 12.860 -0.0424 0.2825 -0.5501 +53542TIP3 OH270688 7.874 2.891 15.076 -0.0037 -0.3591 0.2918 +53542TIP3 H170689 7.888 2.805 15.037 1.1244 0.3416 -0.9188 +53542TIP3 H270690 7.850 2.947 15.002 -1.9702 0.1285 1.2345 +53543TIP3 OH270691 6.745 0.609 15.196 -0.1152 0.4337 0.0506 +53543TIP3 H170692 6.739 0.515 15.183 -1.4050 0.2403 1.6568 +53543TIP3 H270693 6.827 0.621 15.244 0.5010 0.2546 -0.9299 +53544TIP3 OH270694 0.996 2.209 11.975 0.5918 -0.4977 0.0693 +53544TIP3 H170695 1.033 2.164 12.051 2.0633 -0.0881 -0.3680 +53544TIP3 H270696 0.971 2.139 11.915 -0.2340 -0.8091 0.7581 +53545TIP3 OH270697 10.721 3.348 8.324 0.3348 0.0839 -0.0364 +53545TIP3 H170698 10.658 3.318 8.258 -0.2309 -0.6570 0.8202 +53545TIP3 H270699 10.750 3.433 8.292 -0.5601 0.1158 -0.8209 +53546TIP3 OH270700 8.029 5.927 12.937 0.0108 0.8679 0.3877 +53546TIP3 H170701 8.026 6.022 12.950 2.3850 1.3523 -1.8339 +53546TIP3 H270702 8.095 5.914 12.869 -0.2699 -2.4042 0.5858 +53547TIP3 OH270703 10.615 11.276 12.241 0.1932 -0.6780 0.3447 +53547TIP3 H170704 10.567 11.197 12.219 -1.0110 -0.0560 0.6523 +53547TIP3 H270705 10.605 11.333 12.165 1.3762 -0.9393 -0.0326 +53548TIP3 OH270706 4.955 9.317 10.987 0.2189 0.6647 -0.1843 +53548TIP3 H170707 4.943 9.236 11.037 -1.0753 0.1884 -1.2109 +53548TIP3 H270708 4.918 9.386 11.044 -0.9893 0.1695 -0.3460 +53549TIP3 OH270709 7.673 5.230 9.788 -0.4727 -0.1324 -0.0798 +53549TIP3 H170710 7.683 5.316 9.828 -0.8538 -0.6472 1.1585 +53549TIP3 H270711 7.688 5.245 9.694 1.3049 0.9399 0.3477 +53550TIP3 OH270712 3.652 7.679 10.370 -0.3089 0.5041 -0.1767 +53550TIP3 H170713 3.648 7.765 10.330 -2.9678 0.3337 -0.4454 +53550TIP3 H270714 3.743 7.670 10.400 0.3522 2.8190 -1.3181 +53551TIP3 OH270715 3.172 4.523 9.391 -0.2731 0.3490 0.4401 +53551TIP3 H170716 3.125 4.605 9.378 -1.9956 -0.7466 -0.6325 +53551TIP3 H270717 3.138 4.490 9.474 -2.1991 -0.8787 -0.7624 +53552TIP3 OH270718 4.949 0.441 8.694 -0.1269 -0.4782 0.0982 +53552TIP3 H170719 4.961 0.468 8.785 -0.0560 -0.5313 0.1052 +53552TIP3 H270720 4.965 0.346 8.694 2.3214 -0.1404 -0.3703 +53553TIP3 OH270721 1.716 6.924 10.835 0.2459 0.3400 -0.3127 +53553TIP3 H170722 1.754 7.011 10.830 -0.6275 0.7354 -0.3386 +53553TIP3 H270723 1.667 6.914 10.754 0.5405 -0.2785 -0.4219 +53554TIP3 OH270724 0.601 0.097 8.583 0.0709 0.1734 -0.8115 +53554TIP3 H170725 0.538 0.089 8.510 -0.4621 0.6572 -0.4180 +53554TIP3 H270726 0.623 0.007 8.606 0.8661 0.0181 -2.0942 +53555TIP3 OH270727 0.782 3.603 10.988 -0.0938 0.5559 -0.5842 +53555TIP3 H170728 0.731 3.608 10.908 -0.1324 -1.0049 -0.6954 +53555TIP3 H270729 0.873 3.603 10.958 -0.0561 1.5260 -0.5050 +53556TIP3 OH270730 0.273 3.855 11.200 0.6820 -0.1157 -0.4255 +53556TIP3 H170731 0.199 3.895 11.245 -1.4151 -3.9493 -0.0439 +53556TIP3 H270732 0.280 3.904 11.118 -2.1052 0.6696 -0.3041 +53557TIP3 OH270733 4.246 2.304 15.539 -0.2861 0.1527 -0.6829 +53557TIP3 H170734 4.302 2.301 15.616 -0.7087 -0.5875 -0.3907 +53557TIP3 H270735 4.230 2.397 15.524 1.1286 0.3948 -0.8660 +53558TIP3 OH270736 8.602 0.641 9.828 0.1508 -0.0966 -0.1696 +53558TIP3 H170737 8.552 0.573 9.783 2.9833 -1.3342 -1.6946 +53558TIP3 H270738 8.571 0.723 9.790 -0.7818 -0.7796 -0.9468 +53559TIP3 OH270739 11.343 0.450 8.622 -0.8363 -0.3842 -0.2129 +53559TIP3 H170740 11.270 0.512 8.618 -0.4901 0.0450 -0.0314 +53559TIP3 H270741 11.309 0.369 8.583 -1.5323 -0.3165 0.2419 +53560TIP3 OH270742 9.132 3.249 10.977 -0.4328 -0.2738 -0.5615 +53560TIP3 H170743 9.184 3.253 10.897 0.1803 -0.0842 -0.1558 +53560TIP3 H270744 9.166 3.174 11.025 -1.1742 -0.7255 -0.7301 +53561TIP3 OH270745 11.101 3.971 8.345 0.0390 -0.1677 -0.6494 +53561TIP3 H170746 11.033 3.921 8.390 -0.2019 0.9688 0.3064 +53561TIP3 H270747 11.163 3.905 8.313 -1.8301 -1.3019 -2.1641 +53562TIP3 OH270748 8.940 4.168 15.292 0.0586 0.0664 -0.1447 +53562TIP3 H170749 8.953 4.214 15.209 1.0582 -0.1222 -0.1037 +53562TIP3 H270750 8.924 4.077 15.266 -0.2922 0.1278 -0.1523 +53563TIP3 OH270751 1.730 2.240 10.602 0.0634 -0.0347 0.0359 +53563TIP3 H170752 1.727 2.155 10.647 -1.9815 -0.0160 0.0045 +53563TIP3 H270753 1.823 2.255 10.587 0.5502 -1.7410 1.0493 +53564TIP3 OH270754 5.298 1.265 13.291 0.3341 0.1869 -0.1774 +53564TIP3 H170755 5.262 1.346 13.254 1.9214 0.6056 -0.8950 +53564TIP3 H270756 5.224 1.204 13.289 -0.8946 1.5754 0.3372 +53565TIP3 OH270757 2.323 5.635 14.625 -0.5911 -0.4249 0.1173 +53565TIP3 H170758 2.254 5.633 14.691 1.0200 -0.1631 1.9310 +53565TIP3 H270759 2.294 5.575 14.557 -3.6126 1.3755 -0.3523 +53566TIP3 OH270760 4.743 10.197 9.122 0.1713 0.0741 -0.0060 +53566TIP3 H170761 4.681 10.218 9.192 2.0456 0.1008 1.7177 +53566TIP3 H270762 4.823 10.244 9.145 1.5086 -1.5625 -1.0542 +53567TIP3 OH270763 5.963 11.223 13.661 -0.0320 0.1419 0.2269 +53567TIP3 H170764 5.920 11.305 13.687 0.5843 0.0071 1.7803 +53567TIP3 H270765 5.925 11.157 13.719 0.2069 -0.5044 -0.3414 +53568TIP3 OH270766 2.891 2.282 14.986 0.5568 -0.3173 0.0418 +53568TIP3 H170767 2.863 2.190 14.985 -1.7924 0.2835 1.5688 +53568TIP3 H270768 2.942 2.290 15.066 -1.5772 0.2298 1.4276 +53569TIP3 OH270769 11.448 1.448 12.282 0.1118 -0.4345 -0.3420 +53569TIP3 H170770 11.373 1.501 12.308 2.5956 2.9897 0.6903 +53569TIP3 H270771 11.499 1.438 12.363 2.2735 0.1523 -1.5498 +53570TIP3 OH270772 11.308 7.888 13.602 0.0199 0.2704 0.2911 +53570TIP3 H170773 11.315 7.977 13.567 -0.0212 -0.0347 -0.5080 +53570TIP3 H270774 11.398 7.864 13.624 0.0453 0.4733 0.4117 +53571TIP3 OH270775 10.105 7.884 11.583 0.0876 0.2710 -0.3492 +53571TIP3 H170776 10.095 7.796 11.547 -2.8493 -0.3575 1.6770 +53571TIP3 H270777 10.183 7.878 11.638 1.4004 -0.2605 -2.1569 +53572TIP3 OH270778 10.896 0.150 12.307 0.0427 -0.2826 -0.0513 +53572TIP3 H170779 10.967 0.142 12.242 -1.5930 2.1577 -2.3586 +53572TIP3 H270780 10.931 0.210 12.373 0.9775 -1.0631 0.1802 +53573TIP3 OH270781 0.149 2.811 14.997 0.4759 -0.1989 -0.4303 +53573TIP3 H170782 0.059 2.838 15.012 0.7568 0.7943 -0.4822 +53573TIP3 H270783 0.179 2.778 15.081 0.4016 0.4835 -0.1333 +53574TIP3 OH270784 7.912 11.214 11.588 -0.0744 -0.3111 -0.1851 +53574TIP3 H170785 7.836 11.157 11.597 -0.2468 0.0704 1.0908 +53574TIP3 H270786 7.879 11.301 11.612 0.7011 -0.1020 0.1584 +53575TIP3 OH270787 0.986 4.562 9.286 -0.1362 1.0559 0.3872 +53575TIP3 H170788 0.961 4.643 9.240 1.0538 0.0817 -2.2062 +53575TIP3 H270789 1.075 4.543 9.254 -0.0685 -0.8258 1.5616 +53576TIP3 OH270790 6.454 10.962 11.501 0.3452 0.0699 0.5034 +53576TIP3 H170791 6.387 10.948 11.435 -0.0550 -0.3067 0.9870 +53576TIP3 H270792 6.502 10.879 11.505 -2.1469 -1.4125 3.5057 +53577TIP3 OH270793 9.106 5.632 12.919 0.4369 0.2906 -0.0928 +53577TIP3 H170794 9.094 5.647 13.013 -1.6153 -1.3241 -0.0466 +53577TIP3 H270795 9.039 5.685 12.877 -0.0887 -0.6794 -0.5046 +53578TIP3 OH270796 5.845 3.068 14.171 0.1436 0.1497 0.0133 +53578TIP3 H170797 5.821 2.998 14.110 -4.7684 -0.0345 1.7352 +53578TIP3 H270798 5.894 3.024 14.240 1.6604 -0.5001 -1.4174 +53579TIP3 OH270799 1.550 2.305 15.173 0.7381 0.3340 0.3480 +53579TIP3 H170800 1.479 2.364 15.149 1.2864 0.4049 -1.1753 +53579TIP3 H270801 1.629 2.348 15.141 1.2617 -0.6871 0.2362 +53580TIP3 OH270802 10.992 4.466 13.796 -0.2228 -0.3288 0.3069 +53580TIP3 H170803 10.957 4.420 13.719 -0.1562 -1.4282 0.9168 +53580TIP3 H270804 10.990 4.559 13.771 -1.3113 -0.5660 -0.5782 +53581TIP3 OH270805 9.514 0.950 12.995 0.3264 -0.0550 -0.2851 +53581TIP3 H170806 9.420 0.964 12.998 0.1084 -1.4215 0.2702 +53581TIP3 H270807 9.551 1.019 13.050 -0.2106 1.3420 -1.6166 +53582TIP3 OH270808 7.427 2.080 8.600 -0.0393 0.9066 0.3931 +53582TIP3 H170809 7.378 2.100 8.520 -1.0110 -0.6673 0.5631 +53582TIP3 H270810 7.359 2.061 8.665 0.6678 3.2141 1.9609 +53583TIP3 OH270811 6.361 6.273 10.697 0.9283 0.3175 -0.2305 +53583TIP3 H170812 6.352 6.185 10.735 -0.0813 0.6509 0.3439 +53583TIP3 H270813 6.339 6.332 10.769 1.1454 1.0330 -0.7421 +53584TIP3 OH270814 0.664 4.951 10.864 0.3128 -0.0186 0.0538 +53584TIP3 H170815 0.652 4.955 10.959 -1.0291 0.1474 -0.1056 +53584TIP3 H270816 0.591 4.897 10.833 1.9540 -1.9582 -0.6868 +53585TIP3 OH270817 11.474 6.005 10.445 -0.5007 0.0136 0.0950 +53585TIP3 H170818 11.490 6.070 10.514 0.2841 -1.3643 1.2488 +53585TIP3 H270819 11.562 5.981 10.415 -0.8036 -0.2564 -0.5964 +53586TIP3 OH270820 10.256 11.274 13.182 0.1566 0.6026 0.2001 +53586TIP3 H170821 10.227 11.264 13.272 -1.2644 -0.7908 -0.3836 +53586TIP3 H270822 10.217 11.201 13.135 1.5826 0.7988 -1.3912 +53587TIP3 OH270823 9.190 9.040 14.405 0.7259 -0.1069 -0.6598 +53587TIP3 H170824 9.255 9.035 14.335 -0.2834 -0.6801 -1.5755 +53587TIP3 H270825 9.242 9.034 14.486 1.7802 -1.0360 -1.3691 +53588TIP3 OH270826 11.408 9.263 13.189 -0.3580 -0.5348 -0.0516 +53588TIP3 H170827 11.328 9.302 13.154 0.4023 0.4578 -0.7241 +53588TIP3 H270828 11.473 9.275 13.120 1.0600 1.0195 1.4593 +53589TIP3 OH270829 5.764 10.160 11.324 -0.1921 -0.4602 0.1365 +53589TIP3 H170830 5.761 10.244 11.278 1.0949 -1.2539 -1.5253 +53589TIP3 H270831 5.757 10.183 11.417 0.4616 1.5114 -0.2527 +53590TIP3 OH270832 8.451 5.474 14.594 -0.4551 0.5652 -0.4326 +53590TIP3 H170833 8.426 5.528 14.669 1.4008 1.7021 -0.5552 +53590TIP3 H270834 8.544 5.491 14.583 -0.4359 -0.4955 -2.2803 +53591TIP3 OH270835 3.997 0.221 14.720 -0.2935 -0.1901 -0.4051 +53591TIP3 H170836 4.016 0.290 14.783 1.0823 -0.0868 -0.9161 +53591TIP3 H270837 4.031 0.141 14.761 -0.1191 -0.2527 -0.6728 +53592TIP3 OH270838 10.264 7.503 14.616 -0.4627 -0.5915 -0.6609 +53592TIP3 H170839 10.298 7.553 14.691 -1.4575 -0.6471 -0.1567 +53592TIP3 H270840 10.178 7.541 14.599 -0.5953 -1.1427 -1.2500 +53593TIP3 OH270841 4.530 10.099 12.168 -0.2554 0.1668 0.3707 +53593TIP3 H170842 4.480 10.020 12.150 0.9865 -0.5164 -0.2400 +53593TIP3 H270843 4.505 10.125 12.257 -0.4790 -1.0780 0.6844 +53594TIP3 OH270844 4.858 10.451 9.312 -0.5484 -0.4412 0.2466 +53594TIP3 H170845 4.795 10.404 9.367 -0.3293 -1.7943 -0.5974 +53594TIP3 H270846 4.803 10.500 9.250 -0.8700 -2.2547 -1.0214 +53595TIP3 OH270847 3.495 9.497 11.540 -0.1408 -0.1834 0.1175 +53595TIP3 H170848 3.537 9.566 11.591 -2.5618 1.6386 -0.1877 +53595TIP3 H270849 3.433 9.543 11.483 1.5109 -2.1799 -3.6825 +53596TIP3 OH270850 0.688 9.638 14.380 0.6759 -0.6211 0.2347 +53596TIP3 H170851 0.713 9.625 14.289 1.7483 1.9510 0.0873 +53596TIP3 H270852 0.766 9.674 14.422 -0.2707 -0.2986 1.8179 +53597TIP3 OH270853 2.691 0.405 13.403 -0.5125 -0.0891 -0.4564 +53597TIP3 H170854 2.786 0.406 13.420 -0.6066 -0.6727 0.1012 +53597TIP3 H270855 2.681 0.463 13.327 0.2088 0.5437 -0.0924 +53598TIP3 OH270856 2.714 4.015 11.850 -0.0284 -0.1074 -0.1705 +53598TIP3 H170857 2.780 3.945 11.854 -1.1588 -1.1727 1.1676 +53598TIP3 H270858 2.671 4.002 11.766 -1.0166 -1.8689 0.5341 +53599TIP3 OH270859 0.465 7.283 9.470 -0.4348 -0.2113 0.6424 +53599TIP3 H170860 0.546 7.320 9.504 -0.9164 -0.3365 1.9940 +53599TIP3 H270861 0.456 7.321 9.382 1.0382 -0.1600 0.5010 +53600TIP3 OH270862 3.533 1.669 14.118 0.2112 0.2900 0.0542 +53600TIP3 H170863 3.475 1.744 14.136 0.9603 0.6590 1.0699 +53600TIP3 H270864 3.536 1.622 14.201 1.5693 0.4294 0.0988 +53601TIP3 OH270865 5.897 1.827 10.985 0.4132 0.4746 0.0555 +53601TIP3 H170866 5.826 1.831 10.922 -1.2913 -3.6348 1.3696 +53601TIP3 H270867 5.975 1.854 10.936 -1.3868 1.1684 -2.6227 +53602TIP3 OH270868 1.160 5.388 9.120 0.3254 -0.0683 -0.3665 +53602TIP3 H170869 1.227 5.450 9.147 0.8405 0.0202 -1.7695 +53602TIP3 H270870 1.109 5.434 9.054 -1.0114 -0.2142 0.5110 +53603TIP3 OH270871 6.858 2.248 8.401 -0.0019 0.2336 0.3657 +53603TIP3 H170872 6.829 2.276 8.487 -1.1154 0.3858 -0.0471 +53603TIP3 H270873 6.907 2.322 8.366 0.1831 0.2862 0.7338 +53604TIP3 OH270874 0.671 0.563 12.699 -0.1037 -0.3199 -0.0562 +53604TIP3 H170875 0.617 0.488 12.676 0.5527 -1.3201 1.5045 +53604TIP3 H270876 0.610 0.625 12.739 -0.1856 -1.3618 1.5281 +53605TIP3 OH270877 8.729 4.134 8.142 0.3223 -0.1826 0.5527 +53605TIP3 H170878 8.642 4.140 8.103 1.1195 -0.0036 -1.2723 +53605TIP3 H270879 8.714 4.151 8.236 -1.3487 1.9354 -0.0109 +53606TIP3 OH270880 5.500 8.543 8.130 -0.1069 -0.4288 0.4591 +53606TIP3 H170881 5.411 8.577 8.118 -0.4242 -1.4468 -0.2392 +53606TIP3 H270882 5.547 8.572 8.051 0.3862 0.6744 1.1339 +53607TIP3 OH270883 8.562 3.531 14.914 -0.1377 -0.4010 0.0064 +53607TIP3 H170884 8.494 3.584 14.955 -1.4995 -2.6596 0.8660 +53607TIP3 H270885 8.558 3.447 14.960 1.0871 -1.6683 -2.0304 +53608TIP3 OH270886 10.694 11.574 9.129 -0.0186 0.2165 0.6285 +53608TIP3 H170887 10.672 11.547 9.039 -0.8619 -1.1063 1.1910 +53608TIP3 H270888 10.785 11.546 9.140 -0.4755 -1.3587 0.7574 +53609TIP3 OH270889 1.413 1.073 11.379 0.5164 -0.0658 -0.2460 +53609TIP3 H170890 1.391 0.994 11.331 1.0870 -1.2388 1.3419 +53609TIP3 H270891 1.451 1.042 11.462 -0.7327 1.8481 1.1345 +53610TIP3 OH270892 9.019 7.084 13.409 0.2568 -0.1073 -0.5021 +53610TIP3 H170893 8.942 7.140 13.399 -0.5249 -1.3009 -1.5053 +53610TIP3 H270894 9.024 7.036 13.327 0.2319 -2.3082 0.7141 +53611TIP3 OH270895 11.172 4.666 11.181 -0.6164 -0.6806 0.1393 +53611TIP3 H170896 11.189 4.632 11.269 1.2365 2.9271 1.3725 +53611TIP3 H270897 11.116 4.742 11.195 0.2863 0.3974 -1.7021 +53612TIP3 OH270898 8.577 3.862 11.511 0.4039 -0.1681 -0.0437 +53612TIP3 H170899 8.660 3.819 11.492 0.8430 0.5661 0.1662 +53612TIP3 H270900 8.515 3.822 11.451 1.0550 -0.2358 -0.6842 +53613TIP3 OH270901 10.881 11.486 13.260 -0.5839 -0.6540 -0.5126 +53613TIP3 H170902 10.927 11.517 13.182 0.8112 -0.5278 0.3227 +53613TIP3 H270903 10.828 11.561 13.287 0.5271 0.0278 -0.1726 +53614TIP3 OH270904 7.466 6.434 13.032 -0.7574 0.1437 0.1880 +53614TIP3 H170905 7.413 6.408 12.957 -1.0707 1.1765 0.0368 +53614TIP3 H270906 7.436 6.522 13.054 0.2074 0.3553 0.7298 +53615TIP3 OH270907 1.565 7.782 13.052 -0.2329 -0.1418 -0.0105 +53615TIP3 H170908 1.582 7.862 13.102 0.1092 -0.0671 -0.2389 +53615TIP3 H270909 1.471 7.783 13.037 -0.0916 0.8327 -1.0048 +53616TIP3 OH270910 6.200 3.914 10.657 -0.2475 0.4046 -0.7986 +53616TIP3 H170911 6.226 3.865 10.579 0.3350 0.6363 -0.7527 +53616TIP3 H270912 6.243 3.868 10.730 -0.9037 0.1017 -0.5884 +53617TIP3 OH270913 6.383 8.560 15.106 -0.3890 0.1822 0.5733 +53617TIP3 H170914 6.368 8.647 15.068 -2.5853 0.2816 1.5204 +53617TIP3 H270915 6.350 8.567 15.196 -1.4035 -1.8526 0.4201 +53618TIP3 OH270916 10.350 5.568 9.607 0.4643 0.2439 -0.0482 +53618TIP3 H170917 10.369 5.640 9.547 0.6622 1.5588 1.5240 +53618TIP3 H270918 10.435 5.544 9.645 0.3960 -0.8196 -0.5136 +53619TIP3 OH270919 9.837 2.995 14.279 -0.2551 -0.4044 0.2329 +53619TIP3 H170920 9.921 2.953 14.297 -0.2682 -0.1516 0.9230 +53619TIP3 H270921 9.805 3.022 14.366 -0.3804 0.7757 -0.1689 +53620TIP3 OH270922 4.963 4.112 12.383 0.3697 0.3102 -0.2117 +53620TIP3 H170923 4.919 4.082 12.462 -2.9677 0.1527 -1.9210 +53620TIP3 H270924 4.907 4.183 12.351 1.5871 0.3672 -2.3831 +53621TIP3 OH270925 3.782 1.929 11.233 0.1216 -0.3451 0.2141 +53621TIP3 H170926 3.862 1.880 11.255 0.6022 0.5544 0.5528 +53621TIP3 H270927 3.813 1.998 11.174 -0.6800 -0.9313 -0.9174 +53622TIP3 OH270928 8.671 6.161 13.496 0.0626 -0.3048 -0.3777 +53622TIP3 H170929 8.681 6.242 13.547 -0.0112 -1.2565 1.2446 +53622TIP3 H270930 8.577 6.157 13.477 -0.4317 -1.3111 1.9335 +53623TIP3 OH270931 8.519 6.493 12.532 0.1618 0.5552 0.6010 +53623TIP3 H170932 8.548 6.463 12.446 1.8015 1.6620 0.7398 +53623TIP3 H270933 8.484 6.581 12.517 -1.8249 -0.1711 0.6960 +53624TIP3 OH270934 9.296 3.659 10.702 -0.2205 0.0096 0.3800 +53624TIP3 H170935 9.230 3.727 10.688 -0.0851 -0.2532 -1.8778 +53624TIP3 H270936 9.379 3.708 10.704 -0.2307 0.0350 0.1670 +53625TIP3 OH270937 4.124 0.306 13.121 0.5890 -0.0741 -0.3909 +53625TIP3 H170938 4.168 0.287 13.038 2.4761 2.4437 -0.0714 +53625TIP3 H270939 4.159 0.242 13.183 1.7325 0.1591 -0.7838 +53626TIP3 OH270940 5.570 6.897 8.832 -0.7849 -0.0610 0.0531 +53626TIP3 H170941 5.537 6.986 8.821 1.6663 1.3132 2.6677 +53626TIP3 H270942 5.642 6.889 8.769 -1.6959 -0.6886 -0.9639 +53627TIP3 OH270943 7.447 8.189 9.680 -0.2608 0.3791 -0.2876 +53627TIP3 H170944 7.360 8.149 9.676 -0.5742 1.0598 -0.5502 +53627TIP3 H270945 7.486 8.171 9.594 0.3222 -0.9089 0.2241 +53628TIP3 OH270946 3.127 10.849 8.497 -0.2491 0.2279 -0.1380 +53628TIP3 H170947 3.047 10.833 8.447 0.3110 0.0364 -1.0061 +53628TIP3 H270948 3.098 10.896 8.575 -1.3092 -0.5938 -0.0127 +53629TIP3 OH270949 9.565 4.968 8.403 0.5516 0.1282 0.5310 +53629TIP3 H170950 9.627 4.896 8.404 1.1152 0.6099 0.6254 +53629TIP3 H270951 9.572 5.008 8.490 1.7835 1.5838 -0.1895 +53630TIP3 OH270952 10.225 9.936 7.521 -0.5021 0.3916 -0.0448 +53630TIP3 H170953 10.303 9.938 7.466 -1.6110 0.2471 -1.6950 +53630TIP3 H270954 10.158 9.983 7.471 -1.6191 0.0892 1.0873 +53631TIP3 OH270955 9.687 0.362 12.871 0.4062 -0.0981 0.7257 +53631TIP3 H170956 9.714 0.293 12.810 0.1944 -1.0777 1.7032 +53631TIP3 H270957 9.600 0.335 12.900 -1.0525 2.1574 -1.1287 +53632TIP3 OH270958 4.596 0.813 10.556 -0.2299 -0.3447 0.1507 +53632TIP3 H170959 4.518 0.858 10.588 -1.7857 -1.5598 -1.6996 +53632TIP3 H270960 4.564 0.759 10.483 1.5455 -4.0980 1.8945 +53633TIP3 OH270961 9.403 2.544 14.336 0.6797 -0.5465 0.1275 +53633TIP3 H170962 9.497 2.534 14.317 0.5200 0.0181 -1.0481 +53633TIP3 H270963 9.401 2.579 14.425 1.6163 0.1678 -0.1156 +53634TIP3 OH270964 2.414 10.986 10.283 -0.4951 -0.2882 0.8374 +53634TIP3 H170965 2.343 10.922 10.281 -0.1936 -0.9683 -5.2643 +53634TIP3 H270966 2.491 10.936 10.255 1.0818 1.6432 1.5204 +53635TIP3 OH270967 9.411 6.966 11.028 0.2455 -0.2243 -0.1110 +53635TIP3 H170968 9.435 6.939 10.939 0.1981 0.2919 -0.2830 +53635TIP3 H270969 9.348 6.899 11.057 -0.1071 -0.1291 -0.6470 +53636TIP3 OH270970 10.908 10.230 12.549 -0.2068 -0.0265 -0.4940 +53636TIP3 H170971 10.945 10.213 12.636 -0.5150 -1.2143 -0.5793 +53636TIP3 H270972 10.895 10.144 12.511 2.2689 0.4839 -2.7541 +53637TIP3 OH270973 1.090 4.631 9.920 1.0074 -0.5282 -0.0367 +53637TIP3 H170974 1.150 4.641 9.994 1.3424 0.8118 -0.4547 +53637TIP3 H270975 1.004 4.654 9.955 1.1212 -0.1637 0.0053 +53638TIP3 OH270976 2.447 4.464 11.142 -0.5974 0.1250 -0.8323 +53638TIP3 H170977 2.388 4.532 11.109 -0.4886 0.3445 -0.5812 +53638TIP3 H270978 2.507 4.511 11.201 0.8835 0.2121 -2.3336 +53639TIP3 OH270979 2.051 4.063 14.260 -0.5139 -0.0007 -0.2527 +53639TIP3 H170980 2.040 4.158 14.266 -0.6349 0.0096 -0.6597 +53639TIP3 H270981 1.974 4.027 14.304 -0.7688 0.0856 -0.6259 +53640TIP3 OH270982 2.567 3.585 10.099 -0.2378 -0.1797 0.6900 +53640TIP3 H170983 2.591 3.675 10.077 -0.6826 -0.3689 -0.7029 +53640TIP3 H270984 2.471 3.586 10.102 -0.2935 -0.8020 -0.3611 +53641TIP3 OH270985 0.914 7.281 13.041 0.0120 -0.2100 -0.0887 +53641TIP3 H170986 0.932 7.375 13.031 0.8389 -0.3386 0.0832 +53641TIP3 H270987 0.998 7.239 13.024 0.6726 -0.6685 3.5248 +53642TIP3 OH270988 2.003 3.192 8.916 -0.6212 -0.2908 -0.2497 +53642TIP3 H170989 2.083 3.229 8.954 -0.7463 0.3173 -0.5720 +53642TIP3 H270990 1.932 3.243 8.955 -0.9561 -1.6150 0.9687 +53643TIP3 OH270991 5.459 3.219 14.276 -0.6530 0.0727 0.0267 +53643TIP3 H170992 5.484 3.312 14.275 1.1188 -0.3596 0.4523 +53643TIP3 H270993 5.408 3.209 14.356 -1.6312 0.8251 -0.4632 +53644TIP3 OH270994 10.117 8.177 9.483 -0.1746 -0.9602 0.1591 +53644TIP3 H170995 10.188 8.238 9.502 0.0523 -0.0320 -3.0923 +53644TIP3 H270996 10.139 8.098 9.533 2.0458 0.0070 0.8002 +53645TIP3 OH270997 7.121 11.468 11.042 -0.1495 0.1469 -0.1728 +53645TIP3 H170998 7.170 11.465 11.124 -0.1991 -0.1858 -0.1526 +53645TIP3 H270999 7.113 11.561 11.022 -0.7881 0.2731 0.6002 +53646TIP3 OH271000 1.440 1.357 14.444 -0.2775 0.3878 0.2669 +53646TIP3 H171001 1.442 1.265 14.473 -0.9340 0.4882 0.6566 +53646TIP3 H271002 1.348 1.381 14.449 0.0962 1.6704 2.1174 +53647TIP3 OH271003 6.044 8.199 9.553 0.5813 -0.9353 -0.5190 +53647TIP3 H171004 6.027 8.109 9.580 0.4672 -0.9849 -0.7517 +53647TIP3 H271005 6.068 8.245 9.633 1.2685 -1.3224 -0.5030 +53648TIP3 OH271006 4.516 2.267 9.685 -0.0872 0.2843 0.7005 +53648TIP3 H171007 4.468 2.195 9.645 0.8989 -0.5482 0.9827 +53648TIP3 H271008 4.517 2.247 9.779 -0.0574 0.8109 0.8156 +53649TIP3 OH271009 9.195 6.499 11.018 0.8036 -0.0411 -0.0280 +53649TIP3 H171010 9.165 6.438 11.086 0.0752 0.1733 -0.1457 +53649TIP3 H271011 9.270 6.455 10.978 1.7672 0.1818 1.4475 +53650TIP3 OH271012 0.293 10.547 8.860 0.2486 0.3194 -0.5537 +53650TIP3 H171013 0.335 10.462 8.870 -1.4174 -0.2867 2.4621 +53650TIP3 H271014 0.220 10.531 8.801 -1.6842 -1.1523 2.0355 +53651TIP3 OH271015 0.270 1.884 14.900 -0.5668 0.4096 0.5499 +53651TIP3 H171016 0.275 1.854 14.990 -0.1616 1.8534 1.0373 +53651TIP3 H271017 0.361 1.884 14.869 -0.9046 -3.0396 -0.9605 +53652TIP3 OH271018 0.850 2.528 14.522 -0.3406 0.6294 -0.4435 +53652TIP3 H171019 0.808 2.601 14.476 -1.1861 1.1902 1.1627 +53652TIP3 H271020 0.780 2.465 14.537 0.3931 -0.5846 -1.8474 +53653TIP3 OH271021 9.030 3.787 10.721 -0.3063 -0.2460 0.0764 +53653TIP3 H171022 8.974 3.864 10.719 0.5077 0.3543 -0.6223 +53653TIP3 H271023 9.032 3.761 10.813 -0.5413 0.6135 0.3381 +53654TIP3 OH271024 10.601 5.265 12.176 -0.1675 0.2317 0.1793 +53654TIP3 H171025 10.598 5.198 12.108 -0.4762 -0.6885 1.0709 +53654TIP3 H271026 10.691 5.299 12.173 -0.3909 0.7241 -1.1628 +53655TIP3 OH271027 3.556 8.320 7.991 0.2237 -0.1438 -0.0278 +53655TIP3 H171028 3.626 8.377 8.024 -1.0894 1.3339 0.3264 +53655TIP3 H271029 3.516 8.369 7.920 -1.4846 -0.2143 0.8281 +53656TIP3 OH271030 5.486 2.719 9.589 0.1404 0.1662 0.0772 +53656TIP3 H171031 5.505 2.647 9.529 -0.4684 -0.3572 0.4922 +53656TIP3 H271032 5.476 2.677 9.675 1.9329 0.9987 0.7410 +53657TIP3 OH271033 2.766 9.400 9.807 -0.2221 -0.4866 0.5050 +53657TIP3 H171034 2.843 9.372 9.857 -0.2104 0.2193 0.9017 +53657TIP3 H271035 2.790 9.385 9.716 -0.0870 -1.4194 0.6781 +53658TIP3 OH271036 1.236 3.078 8.841 -0.2155 -0.4136 -0.0699 +53658TIP3 H171037 1.218 2.984 8.838 -1.6218 -0.1448 -0.7564 +53658TIP3 H271038 1.255 3.102 8.750 0.1992 -0.0374 0.1101 +53659TIP3 OH271039 10.550 0.323 13.029 0.5168 -0.0422 0.2291 +53659TIP3 H171040 10.564 0.398 13.087 -1.4690 -0.1613 0.9300 +53659TIP3 H271041 10.465 0.340 12.988 0.4106 -1.5300 -0.2210 +53660TIP3 OH271042 1.402 8.008 11.129 -0.2525 -0.4900 0.3502 +53660TIP3 H171043 1.343 8.065 11.080 -1.0251 -0.0719 1.7089 +53660TIP3 H271044 1.418 8.054 11.211 -0.8905 -2.1979 1.4969 +53661TIP3 OH271045 7.054 4.367 13.237 0.5771 -0.2811 -0.2869 +53661TIP3 H171046 7.072 4.407 13.322 -1.1086 -0.0047 -0.0266 +53661TIP3 H271047 7.100 4.421 13.174 -1.0614 1.7139 0.1250 +53662TIP3 OH271048 11.555 7.441 7.656 0.5682 -0.0989 0.7228 +53662TIP3 H171049 11.473 7.437 7.705 0.2327 -0.2358 0.1598 +53662TIP3 H271050 11.591 7.352 7.662 0.5693 -0.0944 0.7847 +53663TIP3 OH271051 9.421 6.123 11.965 -0.3153 0.3050 -0.0211 +53663TIP3 H171052 9.486 6.172 11.914 -0.2515 1.0118 0.7173 +53663TIP3 H271053 9.458 6.120 12.054 -0.4048 -0.9415 -0.0142 +53664TIP3 OH271054 8.060 1.381 8.410 0.2644 0.0629 -0.0312 +53664TIP3 H171055 8.062 1.285 8.414 5.8800 -0.1510 -0.2569 +53664TIP3 H271056 8.051 1.408 8.502 2.5265 -0.9501 0.5723 +53665TIP3 OH271057 10.823 8.352 11.000 0.2866 0.2783 0.1533 +53665TIP3 H171058 10.765 8.418 10.965 -0.8360 -0.1853 1.0689 +53665TIP3 H271059 10.785 8.269 10.972 1.9207 -0.0408 -1.3724 +53666TIP3 OH271060 1.665 10.468 10.939 0.5339 -0.5912 -0.1326 +53666TIP3 H171061 1.663 10.507 11.027 0.9730 -0.2688 -0.2627 +53666TIP3 H271062 1.683 10.376 10.954 -0.0215 -0.6617 0.1502 +53667TIP3 OH271063 10.342 5.608 9.028 -0.2413 0.1645 -0.7749 +53667TIP3 H171064 10.422 5.627 9.078 -0.0585 1.2532 -1.4380 +53667TIP3 H271065 10.278 5.583 9.094 -0.0503 1.7100 0.0476 +53668TIP3 OH271066 1.977 7.920 14.287 0.8455 -0.1417 -0.3850 +53668TIP3 H171067 1.969 8.001 14.337 1.9959 0.1692 -0.6816 +53668TIP3 H271068 1.966 7.946 14.196 -0.2970 -0.5642 -0.3795 +53669TIP3 OH271069 0.240 9.160 13.885 -0.0841 0.1574 0.1382 +53669TIP3 H171070 0.214 9.249 13.859 -0.8954 -0.1912 -0.2981 +53669TIP3 H271071 0.276 9.122 13.805 -1.7211 -0.6093 -0.2782 +53670TIP3 OH271072 8.317 8.727 12.553 0.0082 -0.6309 0.1100 +53670TIP3 H171073 8.251 8.780 12.598 0.0963 0.1736 -0.6836 +53670TIP3 H271074 8.392 8.785 12.544 0.6163 -1.3455 0.4557 +53671TIP3 OH271075 2.695 9.834 8.149 0.3695 -0.5299 -0.5218 +53671TIP3 H171076 2.733 9.838 8.062 0.8943 -0.8150 -0.3117 +53671TIP3 H271077 2.671 9.742 8.161 -0.5161 -0.3291 -0.7017 +53672TIP3 OH271078 5.789 9.092 13.056 -0.1085 -0.3720 0.1495 +53672TIP3 H171079 5.807 9.183 13.030 1.7057 -0.9400 -0.6957 +53672TIP3 H271080 5.730 9.059 12.989 1.1446 -0.5252 -0.9016 +53673TIP3 OH271081 8.767 5.666 11.307 0.0947 -0.0806 0.2371 +53673TIP3 H171082 8.748 5.720 11.229 -0.9655 0.0768 0.5848 +53673TIP3 H271083 8.800 5.584 11.271 -1.0239 -0.2671 -0.4342 +53674TIP3 OH271084 2.126 11.245 13.535 0.1200 0.6202 -0.3385 +53674TIP3 H171085 2.091 11.156 13.544 0.6035 0.5760 1.6710 +53674TIP3 H271086 2.049 11.300 13.523 -0.1018 -0.1627 -3.0326 +53675TIP3 OH271087 1.514 6.914 11.566 -0.4785 0.1388 0.3255 +53675TIP3 H171088 1.594 6.962 11.543 0.0080 -0.0056 1.6286 +53675TIP3 H271089 1.466 6.974 11.623 -0.5045 -0.4191 0.8912 +53676TIP3 OH271090 10.414 6.036 14.714 -0.1946 0.0286 0.2100 +53676TIP3 H171091 10.424 6.088 14.634 -0.1964 1.4649 1.1134 +53676TIP3 H271092 10.438 5.947 14.687 1.1470 0.7303 -1.0703 +53677TIP3 OH271093 3.969 0.678 8.395 0.2101 -0.6415 0.0505 +53677TIP3 H171094 3.876 0.693 8.377 0.6376 -0.4234 -2.2253 +53677TIP3 H271095 4.000 0.762 8.431 -0.6294 -1.0202 1.7705 +53678TIP3 OH271096 0.692 4.199 7.044 -0.8006 0.1252 0.0381 +53678TIP3 H171097 0.611 4.159 7.075 -0.9075 0.4875 0.2270 +53678TIP3 H271098 0.710 4.270 7.106 0.3382 -0.7355 0.7382 +53679TIP3 OH271099 9.947 9.752 10.255 0.4770 0.1606 0.1206 +53679TIP3 H171100 9.855 9.779 10.266 0.2113 -0.6231 -0.1037 +53679TIP3 H271101 9.959 9.747 10.160 0.5186 -0.5157 0.1617 +53680TIP3 OH271102 5.883 3.450 14.438 -0.1103 0.5649 0.0099 +53680TIP3 H171103 5.828 3.440 14.361 -0.2621 1.8535 -0.0773 +53680TIP3 H271104 5.901 3.361 14.467 0.5757 0.0166 -1.9540 +53681TIP3 OH271105 6.974 3.460 8.577 -0.1186 0.5723 -0.4562 +53681TIP3 H171106 7.013 3.380 8.543 -0.6287 -0.4736 1.3008 +53681TIP3 H271107 6.879 3.444 8.576 -0.1669 -1.0744 4.6399 +53682TIP3 OH271108 1.160 9.367 9.187 -0.1368 0.3072 -0.2361 +53682TIP3 H171109 1.083 9.323 9.223 0.1714 0.1281 0.2136 +53682TIP3 H271110 1.205 9.300 9.136 0.9440 -0.2630 1.3694 +53683TIP3 OH271111 4.995 7.257 14.647 -0.0407 -0.4484 -0.4069 +53683TIP3 H171112 5.087 7.263 14.622 0.1582 2.8781 0.6801 +53683TIP3 H271113 4.996 7.246 14.743 -0.7433 0.9571 -0.2188 +53684TIP3 OH271114 9.903 1.313 11.976 0.6366 0.1119 0.3466 +53684TIP3 H171115 9.952 1.232 11.963 1.4207 0.6481 -0.1285 +53684TIP3 H271116 9.916 1.362 11.894 -1.5661 -0.1673 -0.2356 +53685TIP3 OH271117 5.038 4.151 11.194 0.0201 -0.0049 0.1881 +53685TIP3 H171118 5.005 4.238 11.214 -0.8394 -0.2446 -0.1716 +53685TIP3 H271119 4.999 4.128 11.110 0.9771 -0.3622 -0.1843 +53686TIP3 OH271120 8.809 6.694 14.424 -0.2943 -0.4283 -0.5133 +53686TIP3 H171121 8.829 6.659 14.337 -0.8784 -0.8324 -0.4835 +53686TIP3 H271122 8.773 6.620 14.472 0.3212 -0.2870 0.1765 +53687TIP3 OH271123 4.544 10.471 14.651 -0.0919 0.1867 0.0486 +53687TIP3 H171124 4.467 10.485 14.706 -1.8417 -2.4433 -1.5098 +53687TIP3 H271125 4.615 10.456 14.713 -0.6007 3.1875 1.5371 +53688TIP3 OH271126 3.389 5.089 11.242 0.4457 -0.2241 0.7587 +53688TIP3 H171127 3.454 5.070 11.309 -0.7308 -0.7265 1.7975 +53688TIP3 H271128 3.331 5.012 11.242 -0.5580 0.5026 0.3555 +53689TIP3 OH271129 6.975 5.468 9.998 0.2643 0.2218 0.4072 +53689TIP3 H171130 7.046 5.457 10.062 1.2490 -1.7679 -0.9038 +53689TIP3 H271131 7.015 5.517 9.926 0.0560 -0.1421 0.0386 +53690TIP3 OH271132 6.875 4.004 10.915 -0.3453 0.3568 -0.3725 +53690TIP3 H171133 6.809 4.021 10.848 -2.2463 -1.7207 0.8410 +53690TIP3 H271134 6.826 3.993 10.996 1.3258 -2.2845 0.4281 +53691TIP3 OH271135 4.741 5.448 10.885 0.4127 -0.1678 0.2334 +53691TIP3 H171136 4.809 5.501 10.928 -1.0201 0.5516 1.7428 +53691TIP3 H271137 4.701 5.398 10.956 -0.4180 -0.8353 -0.6728 +53692TIP3 OH271138 3.855 10.067 9.628 0.0081 0.4593 -0.6134 +53692TIP3 H171139 3.946 10.061 9.656 -0.1671 0.1216 -0.0874 +53692TIP3 H271140 3.807 10.090 9.708 -0.4856 -0.3480 -0.6677 +53693TIP3 OH271141 0.554 6.684 14.953 0.1617 -0.5244 -0.0843 +53693TIP3 H171142 0.608 6.700 14.875 -0.0290 -1.7794 -0.4989 +53693TIP3 H271143 0.501 6.608 14.930 -0.9702 -0.0082 0.7444 +53694TIP3 OH271144 1.463 8.584 7.654 -0.2027 -0.2538 -0.0978 +53694TIP3 H171145 1.382 8.554 7.612 -0.6375 -1.0837 1.2446 +53694TIP3 H271146 1.520 8.507 7.654 0.1967 0.0387 -0.1198 +53695TIP3 OH271147 8.834 8.323 13.718 0.0115 0.6146 0.1882 +53695TIP3 H171148 8.861 8.303 13.628 0.8574 0.5162 0.4493 +53695TIP3 H271149 8.771 8.395 13.709 1.1075 1.5462 -0.4184 +53696TIP3 OH271150 9.530 3.524 9.361 -0.4075 0.0629 -0.7027 +53696TIP3 H171151 9.519 3.522 9.266 -1.3801 1.3502 -0.6523 +53696TIP3 H271152 9.443 3.501 9.396 -0.1401 -0.0950 -0.1324 +53697TIP3 OH271153 8.301 5.561 13.351 -0.5174 0.0789 0.0531 +53697TIP3 H171154 8.370 5.497 13.369 -0.6371 0.5593 2.5675 +53697TIP3 H271155 8.230 5.538 13.411 -2.6409 -0.4026 -2.4555 +53698TIP3 OH271156 3.934 4.760 13.119 -0.4065 0.2918 0.4324 +53698TIP3 H171157 3.984 4.809 13.184 0.6752 -1.9996 1.4433 +53698TIP3 H271158 3.878 4.701 13.170 -1.2561 0.0727 -0.7042 +53699TIP3 OH271159 7.224 0.036 11.708 -0.4615 0.0710 0.3225 +53699TIP3 H171160 7.211 0.124 11.673 2.3137 0.9603 1.2518 +53699TIP3 H271161 7.235 -0.019 11.630 1.4362 1.2596 -0.3420 +53700TIP3 OH271162 0.110 10.081 13.620 -0.4025 -0.4529 -0.7028 +53700TIP3 H171163 0.112 10.177 13.619 -0.9101 -0.4413 -1.1575 +53700TIP3 H271164 0.120 10.056 13.528 1.3502 -0.8869 -0.4272 +53701TIP3 OH271165 2.630 3.686 11.437 0.2137 0.1799 -0.1042 +53701TIP3 H171166 2.648 3.592 11.433 1.0836 0.3242 0.0625 +53701TIP3 H271167 2.710 3.727 11.402 -1.2541 0.7949 -2.9867 +53702TIP3 OH271168 1.687 9.029 14.080 -1.1610 -0.5476 -0.1434 +53702TIP3 H171169 1.744 9.078 14.020 -1.0783 -0.0067 0.3647 +53702TIP3 H271170 1.743 8.959 14.113 -0.8371 -0.1295 0.2091 +53703TIP3 OH271171 1.868 8.108 10.039 0.3138 -0.4367 0.1444 +53703TIP3 H171172 1.878 8.109 10.134 0.4707 -0.0187 0.1276 +53703TIP3 H271173 1.933 8.044 10.009 1.5155 0.7055 0.1986 +53704TIP3 OH271174 4.552 10.034 13.433 0.0561 -0.3224 0.4552 +53704TIP3 H171175 4.573 9.954 13.384 -2.1801 -0.7681 0.0952 +53704TIP3 H271176 4.565 10.010 13.525 1.4558 -0.3968 0.2608 +53705TIP3 OH271177 10.625 2.964 14.513 -0.2547 0.0900 -0.1065 +53705TIP3 H171178 10.616 3.003 14.600 0.4123 -0.3892 0.1799 +53705TIP3 H271179 10.606 2.871 14.526 -0.0625 -0.0002 -0.4519 +53706TIP3 OH271180 0.059 3.177 8.607 0.0123 0.5856 0.0427 +53706TIP3 H171181 0.043 3.272 8.608 1.6094 0.9057 -0.6736 +53706TIP3 H271182 -0.022 3.139 8.638 -0.2650 2.2461 1.5537 +53707TIP3 OH271183 4.179 1.023 7.768 0.4661 -0.0210 0.2029 +53707TIP3 H171184 4.098 1.061 7.802 -1.7547 -1.2330 -3.1842 +53707TIP3 H271185 4.247 1.084 7.795 -1.3730 0.7496 3.7627 +53708TIP3 OH271186 6.229 0.259 11.415 -0.9289 -0.1452 -0.3770 +53708TIP3 H171187 6.243 0.209 11.334 0.8538 2.1881 -1.6263 +53708TIP3 H271188 6.164 0.325 11.391 -0.6612 0.3368 0.2101 +53709TIP3 OH271189 10.675 8.514 10.439 -0.0631 -0.3187 -0.1568 +53709TIP3 H171190 10.726 8.505 10.519 -0.1730 -0.3464 -0.0899 +53709TIP3 H271191 10.634 8.600 10.445 1.9305 0.8006 -1.3375 +53710TIP3 OH271192 9.279 4.755 10.912 0.3933 -0.4222 -0.4700 +53710TIP3 H171193 9.317 4.839 10.937 -0.7787 -0.2925 0.9537 +53710TIP3 H271194 9.303 4.745 10.820 2.9904 0.1179 0.0442 +53711TIP3 OH271195 3.716 11.460 14.196 0.6454 -0.3008 -0.4041 +53711TIP3 H171196 3.641 11.412 14.160 1.6957 -0.8594 -1.9340 +53711TIP3 H271197 3.790 11.434 14.141 2.0327 0.0271 1.2399 +53712TIP3 OH271198 4.358 7.243 14.514 0.5030 0.1030 -0.1664 +53712TIP3 H171199 4.401 7.201 14.439 1.7597 -0.2963 0.7460 +53712TIP3 H271200 4.300 7.309 14.475 1.0731 -0.1555 -1.4878 +53713TIP3 OH271201 7.169 0.251 13.626 0.2300 0.1843 -0.1074 +53713TIP3 H171202 7.185 0.196 13.550 -0.5847 -1.6953 1.0246 +53713TIP3 H271203 7.216 0.333 13.606 3.3654 -1.6343 -0.9266 +53714TIP3 OH271204 9.576 4.784 7.581 0.1252 0.1306 0.0496 +53714TIP3 H171205 9.639 4.732 7.630 -1.0399 -2.3526 -0.9046 +53714TIP3 H271206 9.601 4.875 7.598 2.4421 -0.7068 1.5939 +53715TIP3 OH271207 5.503 4.043 9.238 0.2221 -0.6546 0.3395 +53715TIP3 H171208 5.459 3.960 9.254 -0.4998 0.0630 2.4363 +53715TIP3 H271209 5.595 4.026 9.256 -0.0860 -0.7516 1.9191 +53716TIP3 OH271210 0.244 11.072 11.722 0.5500 -0.3230 -0.7635 +53716TIP3 H171211 0.287 11.142 11.772 -0.5349 -0.8097 0.9372 +53716TIP3 H271212 0.217 11.114 11.641 0.9927 0.9287 -0.3010 +53717TIP3 OH271213 5.104 2.260 14.436 0.1926 -0.1262 -0.1268 +53717TIP3 H171214 5.105 2.204 14.514 0.0877 1.3025 0.9470 +53717TIP3 H271215 5.020 2.306 14.441 -0.3032 -0.8149 -1.7026 +53718TIP3 OH271216 8.526 11.359 15.729 -0.5235 -0.1304 0.0178 +53718TIP3 H171217 8.536 11.389 15.639 -3.1434 -0.4437 -0.4656 +53718TIP3 H271218 8.583 11.416 15.780 2.5496 -1.1608 -1.9574 +53719TIP3 OH271219 7.131 3.237 13.945 -0.1937 -0.5576 -0.1068 +53719TIP3 H171220 7.088 3.294 13.880 0.0927 -0.0676 0.1265 +53719TIP3 H271221 7.090 3.262 14.028 -1.4118 -2.0078 -0.2375 +53720TIP3 OH271222 11.261 1.767 10.813 0.1193 0.4990 0.2711 +53720TIP3 H171223 11.345 1.725 10.834 -0.0660 0.0065 0.0161 +53720TIP3 H271224 11.248 1.830 10.884 -0.9666 -1.7895 2.2389 +53721TIP3 OH271225 6.661 4.821 11.487 0.1318 -0.1176 -0.1830 +53721TIP3 H171226 6.747 4.800 11.450 -0.0166 -0.5223 -0.3015 +53721TIP3 H271227 6.629 4.893 11.433 1.7450 2.2517 1.8056 +53722TIP3 OH271228 0.778 0.944 11.922 -0.0859 0.5749 0.0888 +53722TIP3 H171229 0.687 0.933 11.952 -0.1208 -0.2722 -0.2855 +53722TIP3 H271230 0.772 1.006 11.850 -0.4087 0.3308 -0.1001 +53723TIP3 OH271231 0.888 5.580 8.311 0.0481 0.4320 0.4535 +53723TIP3 H171232 0.885 5.523 8.388 1.4783 0.6297 0.6768 +53723TIP3 H271233 0.802 5.622 8.309 0.0995 0.7033 2.1689 +53724TIP3 OH271234 4.188 10.045 14.254 -0.1183 -0.3356 0.1223 +53724TIP3 H171235 4.197 10.072 14.162 1.4012 1.4905 0.7360 +53724TIP3 H271236 4.145 10.119 14.297 -1.2548 -1.3632 0.8373 +53725TIP3 OH271237 6.246 4.817 12.291 -0.6287 0.2742 -0.3000 +53725TIP3 H171238 6.272 4.810 12.383 0.4175 0.1586 -0.5908 +53725TIP3 H271239 6.260 4.909 12.269 -2.0632 0.5845 -0.0219 +53726TIP3 OH271240 11.227 9.306 10.445 0.3597 0.4236 -0.1845 +53726TIP3 H171241 11.306 9.313 10.498 -0.3771 0.6663 0.9050 +53726TIP3 H271242 11.229 9.217 10.410 1.7712 0.8467 -1.2544 +53727TIP3 OH271243 3.401 5.844 9.825 -0.1063 0.0723 -0.0621 +53727TIP3 H171244 3.364 5.756 9.825 -0.8438 0.3771 -0.4686 +53727TIP3 H271245 3.386 5.876 9.737 -0.0914 0.7139 0.1664 +53728TIP3 OH271246 9.388 2.067 14.148 -0.0482 0.2048 -0.1462 +53728TIP3 H171247 9.299 2.090 14.176 0.5126 0.3316 1.6462 +53728TIP3 H271248 9.392 1.972 14.157 0.3525 0.3171 0.8901 +53729TIP3 OH271249 0.884 6.633 12.332 -0.1921 -0.2218 -0.0513 +53729TIP3 H171250 0.869 6.651 12.239 -1.7815 -1.2570 -0.0346 +53729TIP3 H271251 0.839 6.550 12.348 0.2243 -0.1670 1.6068 +53730TIP3 OH271252 7.415 2.954 14.979 -0.6487 -0.5492 -0.3361 +53730TIP3 H171253 7.412 3.025 14.914 1.3346 -0.7335 -0.6928 +53730TIP3 H271254 7.360 2.886 14.941 -1.9312 0.4585 -0.3749 +53731TIP3 OH271255 3.474 1.964 13.151 0.4945 -0.2798 -0.2961 +53731TIP3 H171256 3.542 1.902 13.178 -1.5472 -2.8044 -0.6569 +53731TIP3 H271257 3.418 1.915 13.091 -2.1602 1.3885 0.6291 +53732TIP3 OH271258 5.704 2.853 11.302 0.2967 -0.9012 0.3304 +53732TIP3 H171259 5.728 2.921 11.365 0.5507 -2.0837 1.5496 +53732TIP3 H271260 5.617 2.823 11.329 0.4555 -1.5001 0.2049 +53733TIP3 OH271261 9.751 9.262 12.528 -0.0857 0.0618 -0.0572 +53733TIP3 H171262 9.725 9.186 12.580 -0.6449 -0.4247 -1.0207 +53733TIP3 H271263 9.808 9.312 12.586 0.0673 -0.9445 0.6899 +53734TIP3 OH271264 7.518 4.354 15.214 -0.6662 -0.0458 -0.2589 +53734TIP3 H171265 7.584 4.344 15.145 1.9939 0.5534 2.0201 +53734TIP3 H271266 7.563 4.325 15.294 -3.8307 -1.4092 1.1814 +53735TIP3 OH271267 9.389 1.860 12.405 -0.2792 0.5401 0.6515 +53735TIP3 H171268 9.462 1.910 12.371 -0.6909 -1.2043 -3.4002 +53735TIP3 H271269 9.408 1.849 12.498 4.5038 0.3851 -0.0901 +53736TIP3 OH271270 1.373 6.714 13.110 -0.4648 -0.1693 -0.3421 +53736TIP3 H171271 1.466 6.737 13.100 -1.0111 1.3142 -2.8813 +53736TIP3 H271272 1.339 6.713 13.021 -3.1970 0.5708 0.6088 +53737TIP3 OH271273 11.340 8.716 12.054 0.4320 -0.5491 0.6860 +53737TIP3 H171274 11.385 8.670 12.124 -0.2017 -1.9238 0.2221 +53737TIP3 H271275 11.302 8.647 11.999 -1.6416 0.5097 0.6676 +53738TIP3 OH271276 7.051 11.021 8.202 -0.7451 0.1732 0.0932 +53738TIP3 H171277 7.026 10.995 8.290 -0.5831 0.0130 0.0934 +53738TIP3 H271278 7.130 11.074 8.214 1.4387 -2.7419 -0.1647 +53739TIP3 OH271279 7.242 9.755 10.484 0.2735 0.1224 -0.1226 +53739TIP3 H171280 7.204 9.788 10.566 -1.6785 -0.2871 -0.8353 +53739TIP3 H271281 7.318 9.704 10.512 0.1547 0.7148 1.3652 +53740TIP3 OH271282 5.087 2.333 11.612 -0.0086 -0.3859 0.2233 +53740TIP3 H171283 5.107 2.427 11.611 2.2879 -0.8070 -0.4713 +53740TIP3 H271284 5.095 2.308 11.703 0.7494 -0.1369 0.2329 +53741TIP3 OH271285 3.394 1.767 9.326 0.0827 0.0233 -0.4057 +53741TIP3 H171286 3.312 1.754 9.278 -2.7123 1.7713 3.2771 +53741TIP3 H271287 3.415 1.859 9.312 -0.0371 0.2087 0.5235 +53742TIP3 OH271288 6.153 3.916 13.820 0.7367 0.1521 0.0272 +53742TIP3 H171289 6.065 3.879 13.814 1.4995 -1.6521 -0.8798 +53742TIP3 H271290 6.147 3.983 13.888 -1.1938 -0.3296 0.3739 +53743TIP3 OH271291 10.005 6.061 8.747 0.2763 0.8332 -0.5636 +53743TIP3 H171292 9.912 6.068 8.726 -0.0869 -1.5936 -0.0217 +53743TIP3 H271293 10.022 6.135 8.805 -1.3519 1.2054 -0.5214 +53744TIP3 OH271294 2.087 5.838 8.317 -0.3668 0.5401 -1.0463 +53744TIP3 H171295 2.167 5.791 8.339 -0.7584 0.9427 1.5469 +53744TIP3 H271296 2.117 5.917 8.272 0.7925 1.0458 0.5419 +53745TIP3 OH271297 3.552 2.965 15.348 -0.2361 0.9929 0.0917 +53745TIP3 H171298 3.475 2.974 15.291 -0.7641 0.2677 0.6716 +53745TIP3 H271299 3.554 2.873 15.371 0.9080 0.9732 -0.0286 +53746TIP3 OH271300 0.891 6.173 8.710 -0.0498 -0.0069 -0.1759 +53746TIP3 H171301 0.905 6.081 8.688 -0.9301 -0.3365 0.5487 +53746TIP3 H271302 0.795 6.182 8.716 0.0651 0.3131 2.3007 +53747TIP3 OH271303 6.678 3.405 11.238 -0.2315 -0.1465 0.0191 +53747TIP3 H171304 6.626 3.397 11.317 -3.1750 1.0067 -1.6235 +53747TIP3 H271305 6.673 3.498 11.215 3.0140 0.1126 -0.0275 +53748TIP3 OH271306 2.707 3.481 9.337 0.7796 0.0558 -0.6073 +53748TIP3 H171307 2.630 3.538 9.348 1.3855 0.6614 0.6028 +53748TIP3 H271308 2.677 3.395 9.366 -0.3755 -0.5175 -3.1597 +53749TIP3 OH271309 4.191 9.123 14.416 -0.6703 0.0155 -0.5701 +53749TIP3 H171310 4.159 9.079 14.495 0.1357 -0.1799 -0.3474 +53749TIP3 H271311 4.227 9.052 14.362 0.5687 0.3830 -0.2422 +53750TIP3 OH271312 9.212 5.498 9.331 -0.0730 -0.1659 0.1734 +53750TIP3 H171313 9.165 5.547 9.398 -0.3824 -1.7391 1.1658 +53750TIP3 H271314 9.296 5.477 9.371 0.3445 0.1499 -0.5098 +53751TIP3 OH271315 7.768 0.321 13.641 0.1482 -0.1241 0.1593 +53751TIP3 H171316 7.856 0.294 13.668 0.4197 1.3190 0.8557 +53751TIP3 H271317 7.779 0.411 13.610 -0.9713 -0.1731 -0.4494 +53752TIP3 OH271318 2.564 6.756 13.524 0.5831 0.0576 -0.1827 +53752TIP3 H171319 2.616 6.836 13.519 0.3557 0.2022 -0.2208 +53752TIP3 H271320 2.551 6.729 13.433 -2.2565 1.8594 -0.4182 +53753TIP3 OH271321 9.102 0.673 11.796 -0.8165 0.4583 0.2357 +53753TIP3 H171322 9.153 0.696 11.874 1.1009 -0.6444 -0.6364 +53753TIP3 H271323 9.086 0.756 11.752 -0.6280 0.9252 1.0349 +53754TIP3 OH271324 8.579 3.058 11.289 -0.3827 -0.3441 0.5284 +53754TIP3 H171325 8.519 2.998 11.333 -3.8530 1.4127 -1.4111 +53754TIP3 H271326 8.602 3.014 11.207 -0.6649 -0.1914 0.3660 +53755TIP3 OH271327 0.243 8.430 11.106 -0.3419 0.2127 -0.0885 +53755TIP3 H171328 0.283 8.508 11.145 -1.8135 0.7024 0.5122 +53755TIP3 H271329 0.153 8.431 11.138 -0.7088 -1.1114 -1.0079 +53756TIP3 OH271330 5.769 1.205 8.872 -0.4727 0.4077 0.6757 +53756TIP3 H171331 5.840 1.268 8.859 -0.6601 0.3066 -1.1149 +53756TIP3 H271332 5.692 1.248 8.833 -0.5826 -0.9455 -0.6797 +53757TIP3 OH271333 6.721 2.036 7.976 -0.3319 0.3158 -0.1582 +53757TIP3 H171334 6.703 2.110 7.918 -3.1163 -1.0000 -1.1457 +53757TIP3 H271335 6.700 2.069 8.063 -1.3669 0.7951 -0.5645 +53758TIP3 OH271336 8.174 5.503 12.482 0.0723 -0.2927 -0.1495 +53758TIP3 H171337 8.128 5.526 12.401 -1.0162 -0.3560 0.4372 +53758TIP3 H271338 8.144 5.569 12.545 2.8491 1.3729 -0.3888 +53759TIP3 OH271339 2.089 0.911 12.297 0.6176 0.4197 0.3225 +53759TIP3 H171340 2.136 0.923 12.379 -0.6356 0.0016 1.1304 +53759TIP3 H271341 1.996 0.919 12.321 0.2424 0.6415 -1.1093 +53760TIP3 OH271342 10.836 4.543 14.756 0.5072 0.2263 0.8760 +53760TIP3 H171343 10.846 4.606 14.828 -0.3782 -0.3877 1.5583 +53760TIP3 H271344 10.845 4.457 14.798 0.1253 -0.1354 0.2304 +53761TIP3 OH271345 3.543 0.054 13.628 -0.1904 0.0489 0.5182 +53761TIP3 H171346 3.594 0.069 13.549 -0.4972 -0.3593 0.2371 +53761TIP3 H271347 3.607 0.025 13.693 0.0402 0.2300 0.3719 +53762TIP3 OH271348 2.224 10.384 9.845 0.1099 0.8383 -0.1614 +53762TIP3 H171349 2.231 10.311 9.906 -1.4017 -0.4801 -1.4801 +53762TIP3 H271350 2.310 10.389 9.803 -0.1409 -1.1112 -1.0004 +53763TIP3 OH271351 11.468 0.037 9.763 -0.0970 -0.4789 -0.1475 +53763TIP3 H171352 11.490 0.110 9.821 0.0590 0.6075 -1.5269 +53763TIP3 H271353 11.414 -0.021 9.817 0.4983 0.2101 1.2318 +53764TIP3 OH271354 7.791 3.281 14.370 0.6516 -0.3335 -0.2781 +53764TIP3 H171355 7.806 3.292 14.276 1.7282 -0.7942 -0.1697 +53764TIP3 H271356 7.854 3.215 14.397 -0.1627 -0.7629 0.6364 +53765TIP3 OH271357 7.260 8.046 10.841 0.3441 -0.4589 -0.3423 +53765TIP3 H171358 7.344 8.032 10.885 -0.0483 -1.9870 -0.0341 +53765TIP3 H271359 7.202 7.979 10.876 -0.1992 -1.3003 -2.6428 +53766TIP3 OH271360 9.997 2.828 8.784 -0.2912 0.4957 0.0996 +53766TIP3 H171361 9.963 2.890 8.849 -1.3818 -0.1910 0.2131 +53766TIP3 H271362 9.919 2.781 8.754 0.1496 0.9492 -1.8874 +53767TIP3 OH271363 3.477 9.511 8.981 0.0548 -0.5518 -0.4697 +53767TIP3 H171364 3.456 9.602 9.002 1.2089 -0.0147 -1.5044 +53767TIP3 H271365 3.500 9.472 9.066 -2.5837 -0.5448 0.3457 +53768TIP3 OH271366 7.241 9.381 11.835 0.4413 -0.7285 0.2765 +53768TIP3 H171367 7.315 9.414 11.785 1.4769 -1.4362 1.2895 +53768TIP3 H271368 7.200 9.316 11.778 1.9270 -1.9262 0.5105 +53769TIP3 OH271369 6.541 8.898 8.013 0.1995 -0.1857 0.6176 +53769TIP3 H171370 6.532 8.981 8.061 -0.7907 -0.1638 0.3962 +53769TIP3 H271371 6.526 8.830 8.079 -0.9615 -0.1578 0.3910 +53770TIP3 OH271372 3.067 10.349 14.641 -0.0450 0.2423 0.1157 +53770TIP3 H171373 3.104 10.341 14.729 5.7852 1.8745 -1.6713 +53770TIP3 H271374 3.043 10.441 14.633 -1.1889 -0.0451 0.1682 +53771TIP3 OH271375 1.161 1.450 10.628 -0.1933 -0.1078 0.1119 +53771TIP3 H171376 1.095 1.511 10.598 1.5196 1.0648 -1.5173 +53771TIP3 H271377 1.150 1.373 10.573 -0.2527 0.0662 -0.1213 +53772TIP3 OH271378 9.663 8.396 14.560 -0.7230 0.0440 0.0475 +53772TIP3 H171379 9.589 8.389 14.500 0.0252 -1.4816 -0.7523 +53772TIP3 H271380 9.683 8.305 14.585 1.8116 0.2366 -0.9679 +53773TIP3 OH271381 9.938 7.703 12.272 -0.3316 -0.3631 -0.0597 +53773TIP3 H171382 9.899 7.639 12.332 1.0274 1.0189 2.4682 +53773TIP3 H271383 10.016 7.659 12.237 -1.8677 -1.6811 -2.0190 +53774TIP3 OH271384 2.601 3.647 13.217 -0.0634 0.1241 -0.0895 +53774TIP3 H171385 2.681 3.677 13.261 0.5031 -0.4559 -0.7142 +53774TIP3 H271386 2.537 3.639 13.288 0.1949 1.3428 0.3145 +53775TIP3 OH271387 6.997 10.235 13.719 0.7287 0.1690 -0.7069 +53775TIP3 H171388 6.921 10.226 13.662 -1.0516 1.0691 1.4259 +53775TIP3 H271389 6.985 10.320 13.762 2.5482 -0.0184 0.2644 +53776TIP3 OH271390 3.545 0.334 12.287 0.7551 0.3598 -0.2200 +53776TIP3 H171391 3.544 0.428 12.303 -0.5520 0.2258 0.6088 +53776TIP3 H271392 3.512 0.325 12.197 -0.0748 0.6530 0.0436 +53777TIP3 OH271393 3.975 4.673 12.848 0.3470 0.2324 -0.6170 +53777TIP3 H171394 3.945 4.684 12.939 2.8514 -0.3641 0.3634 +53777TIP3 H271395 3.989 4.763 12.816 1.2733 0.4326 0.2893 +53778TIP3 OH271396 0.059 1.709 14.838 -0.0567 -0.3046 0.1334 +53778TIP3 H171397 0.124 1.777 14.855 0.0603 -0.1260 -0.9769 +53778TIP3 H271398 0.014 1.696 14.922 1.1747 -0.1864 0.8205 +53779TIP3 OH271399 4.104 0.190 11.973 -0.2668 -0.0808 0.1818 +53779TIP3 H171400 4.169 0.122 11.958 -1.6073 -0.8394 -3.3365 +53779TIP3 H271401 4.145 0.250 12.035 2.6229 -1.9235 0.2424 +53780TIP3 OH271402 3.527 10.659 9.253 -0.6242 -0.4549 -0.2587 +53780TIP3 H171403 3.478 10.611 9.319 2.0906 -2.3628 0.5424 +53780TIP3 H271404 3.606 10.689 9.299 1.5367 -2.1316 -2.5947 +53781TIP3 OH271405 1.789 1.548 14.837 -0.2252 -0.0201 0.7250 +53781TIP3 H171406 1.717 1.541 14.899 0.6297 -1.1896 1.6212 +53781TIP3 H271407 1.752 1.517 14.754 -0.9875 0.2340 0.9636 +53782TIP3 OH271408 2.394 4.451 11.963 -0.2544 0.1830 0.0228 +53782TIP3 H171409 2.307 4.413 11.967 0.1474 -0.7422 0.3067 +53782TIP3 H271410 2.449 4.382 11.926 0.8215 -0.1774 2.1468 +53783TIP3 OH271411 6.799 0.725 11.721 0.1142 0.6321 0.2443 +53783TIP3 H171412 6.728 0.662 11.707 1.0730 -0.6652 0.9717 +53783TIP3 H271413 6.808 0.729 11.816 -0.1249 2.1129 0.2149 +53784TIP3 OH271414 3.855 1.988 10.268 -0.3065 0.0220 -0.2953 +53784TIP3 H171415 3.804 2.028 10.198 -0.8220 -1.6543 -0.9319 +53784TIP3 H271416 3.936 1.961 10.226 0.3386 0.9927 0.2882 +53785TIP3 OH271417 6.535 3.942 14.157 -0.4134 0.4741 0.2852 +53785TIP3 H171418 6.534 4.038 14.151 -0.8277 0.4455 -0.1263 +53785TIP3 H271419 6.557 3.912 14.069 0.6335 0.2039 0.6281 +53786TIP3 OH271420 0.152 9.224 11.876 -0.1559 -0.2025 0.2609 +53786TIP3 H171421 0.060 9.203 11.886 -0.1432 0.1798 1.4010 +53786TIP3 H271422 0.198 9.157 11.926 0.1837 -0.3864 -0.2946 +53787TIP3 OH271423 0.859 11.567 9.661 -0.0647 -0.8402 0.1913 +53787TIP3 H171424 0.813 11.548 9.743 -1.2884 0.6048 -0.1025 +53787TIP3 H271425 0.800 11.537 9.592 -1.3106 2.1833 -0.2334 +53788TIP3 OH271426 4.203 9.217 9.716 0.0572 -0.3431 -0.1665 +53788TIP3 H171427 4.285 9.168 9.709 0.0098 -0.5808 0.8540 +53788TIP3 H271428 4.187 9.249 9.627 0.9808 -0.7326 -0.4852 +53789TIP3 OH271429 10.538 2.831 8.653 -0.0915 0.2213 0.3594 +53789TIP3 H171430 10.611 2.873 8.698 -1.3621 1.5497 1.3165 +53789TIP3 H271431 10.462 2.851 8.709 -1.0341 -1.9750 -0.0349 +53790TIP3 OH271432 6.693 1.245 9.698 0.3558 0.4946 -0.5494 +53790TIP3 H171433 6.729 1.253 9.610 2.7417 0.1180 0.3252 +53790TIP3 H271434 6.759 1.283 9.756 -1.1887 0.8493 1.1123 +53791TIP3 OH271435 7.187 7.471 11.800 -0.2603 0.0565 -0.0847 +53791TIP3 H171436 7.132 7.406 11.844 -0.8930 0.0233 -0.9045 +53791TIP3 H271437 7.195 7.542 11.864 -2.4441 0.6915 -0.4131 +53792TIP3 OH271438 2.091 7.145 11.287 0.5311 0.4089 -0.0035 +53792TIP3 H171439 2.149 7.177 11.357 -0.3609 0.9601 0.4977 +53792TIP3 H271440 2.023 7.211 11.280 0.6489 0.3988 -1.4739 +53793TIP3 OH271441 1.568 1.820 12.268 0.3967 0.3426 -0.5561 +53793TIP3 H171442 1.563 1.726 12.254 0.5625 -0.4353 3.4240 +53793TIP3 H271443 1.478 1.851 12.258 0.0580 -0.5565 -0.3521 +53794TIP3 OH271444 1.692 4.714 11.426 0.1072 0.5932 -0.5139 +53794TIP3 H171445 1.766 4.718 11.487 -0.8272 1.4076 0.6132 +53794TIP3 H271446 1.625 4.665 11.473 -0.1237 -0.0664 -1.4948 +53795TIP3 OH271447 9.931 1.213 9.724 0.6138 0.0074 -0.1331 +53795TIP3 H171448 9.903 1.299 9.693 -0.8101 -0.6644 -0.8064 +53795TIP3 H271449 9.887 1.202 9.808 0.3360 -0.2935 -0.3165 +53796TIP3 OH271450 8.653 6.111 11.051 0.5978 -0.1500 -0.1177 +53796TIP3 H171451 8.699 6.180 11.003 0.3379 -0.3476 -0.6525 +53796TIP3 H271452 8.679 6.125 11.142 1.8703 -0.3897 -0.4307 +53797TIP3 OH271453 0.056 3.912 13.119 -0.1568 0.4354 0.5322 +53797TIP3 H171454 0.118 3.852 13.160 -1.2430 -0.1522 1.3601 +53797TIP3 H271455 0.104 3.994 13.110 0.9232 -0.1739 0.6069 +53798TIP3 OH271456 7.225 0.776 9.832 -0.7495 -0.3766 0.2453 +53798TIP3 H171457 7.286 0.801 9.763 1.0305 0.0927 1.9213 +53798TIP3 H271458 7.147 0.829 9.815 -1.0498 -1.5116 -2.3509 +53799TIP3 OH271459 10.299 4.714 10.291 0.1874 -0.2887 0.5390 +53799TIP3 H171460 10.304 4.648 10.359 -1.9841 -0.2748 0.8086 +53799TIP3 H271461 10.272 4.666 10.212 0.7695 -0.0319 0.1755 +53800TIP3 OH271462 1.026 2.905 8.183 0.7750 -0.2400 -0.3376 +53800TIP3 H171463 0.951 2.846 8.187 -0.4863 1.3514 0.6533 +53800TIP3 H271464 1.092 2.863 8.239 -0.3751 -0.3646 0.9734 +53801TIP3 OH271465 0.887 3.779 9.723 0.1438 -0.0351 0.0293 +53801TIP3 H171466 0.931 3.696 9.706 2.0181 0.9390 -0.1112 +53801TIP3 H271467 0.931 3.814 9.801 -0.4639 0.9305 -0.0492 +53802TIP3 OH271468 11.017 8.800 9.170 -0.0976 -0.2345 0.1313 +53802TIP3 H171469 10.944 8.755 9.213 1.5764 -3.1871 0.1795 +53802TIP3 H271470 11.010 8.771 9.078 0.2983 0.4780 -0.1253 +53803TIP3 OH271471 6.630 8.234 11.520 0.1392 0.0730 -0.1716 +53803TIP3 H171472 6.717 8.262 11.492 -0.1761 0.6176 -0.6344 +53803TIP3 H271473 6.639 8.217 11.613 0.7793 -0.0256 -0.2500 +53804TIP3 OH271474 11.293 0.275 11.182 -0.3498 0.8873 0.1270 +53804TIP3 H171475 11.218 0.222 11.211 0.4604 -0.5198 -0.2626 +53804TIP3 H271476 11.314 0.329 11.258 -1.0183 0.4320 0.6538 +53805TIP3 OH271477 0.187 6.151 8.287 0.1646 0.1328 0.2141 +53805TIP3 H171478 0.217 6.150 8.378 -1.3572 0.4119 0.7431 +53805TIP3 H271479 0.170 6.059 8.266 -1.1257 0.2114 0.8093 +53806TIP3 OH271480 7.648 1.355 10.208 0.0961 -0.2582 0.0498 +53806TIP3 H171481 7.714 1.360 10.138 0.8083 0.7820 0.7579 +53806TIP3 H271482 7.692 1.394 10.284 0.1304 -3.2923 1.7180 +53807TIP3 OH271483 6.133 11.445 13.589 -0.4859 -0.5716 0.1050 +53807TIP3 H171484 6.175 11.373 13.543 1.2409 0.7913 -0.5752 +53807TIP3 H271485 6.050 11.409 13.622 1.2915 -3.5115 1.7631 +53808TIP3 OH271486 1.773 9.596 12.930 -0.2841 -0.2942 -0.1299 +53808TIP3 H171487 1.714 9.643 12.990 -0.1679 1.2452 -1.1727 +53808TIP3 H271488 1.714 9.550 12.870 -0.4010 -0.9583 0.4834 +53809TIP3 OH271489 1.841 3.793 8.980 -0.1034 -0.0516 -0.4856 +53809TIP3 H171490 1.766 3.797 9.040 -0.9150 0.4074 -1.4810 +53809TIP3 H271491 1.901 3.860 9.012 -0.1369 -0.3874 0.2989 +53810TIP3 OH271492 1.564 4.002 9.551 -0.1783 -0.1463 0.2134 +53810TIP3 H171493 1.568 4.083 9.501 -0.1819 -1.4548 -2.0490 +53810TIP3 H271494 1.496 4.018 9.617 0.5303 1.9909 0.4881 +53811TIP3 OH271495 2.224 2.394 10.550 -0.3475 0.1893 -0.1927 +53811TIP3 H171496 2.261 2.330 10.611 -0.4139 0.5715 0.2631 +53811TIP3 H271497 2.292 2.460 10.541 0.3418 -0.6913 -1.8753 +53812TIP3 OH271498 6.663 2.703 13.382 -0.4815 -0.3983 -0.5030 +53812TIP3 H171499 6.591 2.657 13.425 -0.2753 1.4029 1.9501 +53812TIP3 H271500 6.620 2.773 13.332 -0.5143 -0.2686 -0.2926 +53813TIP3 OH271501 0.365 9.431 10.720 -0.0680 0.0393 0.0290 +53813TIP3 H171502 0.402 9.463 10.637 1.0820 -0.5831 0.2857 +53813TIP3 H271503 0.329 9.345 10.698 -1.5293 0.6876 -0.2451 +53814TIP3 OH271504 0.834 0.096 12.339 0.5486 -0.1975 0.0145 +53814TIP3 H171505 0.924 0.125 12.347 0.2589 0.6534 0.3053 +53814TIP3 H271506 0.784 0.176 12.321 -0.0237 -0.7766 -1.1417 +53815TIP3 OH271507 8.479 3.710 8.106 0.1981 0.6497 0.0151 +53815TIP3 H171508 8.468 3.738 8.015 -0.2957 2.1587 0.5053 +53815TIP3 H271509 8.572 3.726 8.124 0.4413 -0.2469 -0.3956 +53816TIP3 OH271510 2.457 7.365 11.261 -0.0735 -0.7255 0.0380 +53816TIP3 H171511 2.507 7.298 11.215 -0.5642 0.6508 -2.7345 +53816TIP3 H271512 2.518 7.437 11.274 -0.3031 -0.5681 0.2679 +53817TIP3 OH271513 5.149 9.449 10.720 0.3406 -0.3830 0.0159 +53817TIP3 H171514 5.169 9.438 10.627 0.4566 -2.1613 0.2334 +53817TIP3 H271515 5.222 9.500 10.754 0.3288 0.2312 -0.8378 +53818TIP3 OH271516 4.660 1.701 7.957 0.6327 -0.2231 -0.1348 +53818TIP3 H171517 4.567 1.689 7.976 0.9521 -0.8981 1.0649 +53818TIP3 H271518 4.705 1.639 8.014 1.8741 0.6350 -0.1382 +53819TIP3 OH271519 5.259 2.388 10.238 0.1501 -0.3525 0.4903 +53819TIP3 H171520 5.241 2.456 10.303 1.4348 1.0847 -0.5589 +53819TIP3 H271521 5.213 2.418 10.159 0.1566 -1.0703 0.2056 +53820TIP3 OH271522 4.730 4.954 10.643 0.2858 0.2006 0.3706 +53820TIP3 H171523 4.714 4.870 10.686 -2.8738 1.1550 1.4240 +53820TIP3 H271524 4.728 5.017 10.715 -0.0415 1.3813 -0.6439 +53821TIP3 OH271525 5.597 3.710 8.044 0.0564 0.0694 0.5789 +53821TIP3 H171526 5.555 3.650 8.105 0.3567 -2.0420 -1.1671 +53821TIP3 H271527 5.527 3.768 8.015 -0.4035 0.1274 1.7695 +53822TIP3 OH271528 0.456 6.031 11.270 0.3946 0.1515 0.0344 +53822TIP3 H171529 0.471 6.093 11.198 -1.6600 0.1058 -0.4880 +53822TIP3 H271530 0.411 5.957 11.229 -0.0731 -0.2425 1.2237 +53823TIP3 OH271531 3.257 0.591 14.009 0.0817 -0.3319 0.2085 +53823TIP3 H171532 3.215 0.630 13.933 2.2181 -1.3028 -1.5961 +53823TIP3 H271533 3.215 0.506 14.020 0.2374 -0.4887 -0.3727 +53824TIP3 OH271534 2.043 7.715 11.190 -0.1391 0.1131 -0.1755 +53824TIP3 H171535 2.103 7.653 11.149 -1.3302 -0.5233 -0.9940 +53824TIP3 H271536 1.972 7.661 11.225 0.4873 0.6935 2.1787 +53825TIP3 OH271537 1.898 1.849 11.151 0.1613 -0.4598 0.4515 +53825TIP3 H171538 1.950 1.924 11.179 -0.0881 -0.7826 1.8920 +53825TIP3 H271539 1.812 1.864 11.192 0.6327 -2.3849 2.3236 +53826TIP3 OH271540 0.908 3.069 12.182 0.3046 0.1813 -0.2177 +53826TIP3 H171541 0.974 3.079 12.250 0.0002 1.4111 -0.0775 +53826TIP3 H271542 0.949 3.013 12.116 0.7327 -0.7303 0.7810 +53827TIP3 OH271543 6.464 1.768 10.218 -0.7398 -0.3479 0.1135 +53827TIP3 H171544 6.466 1.818 10.300 2.3215 -1.1912 0.6783 +53827TIP3 H271545 6.465 1.676 10.246 2.0296 -0.6681 -0.7311 +53828TIP3 OH271546 11.488 1.602 10.828 -0.1642 0.0445 -0.1101 +53828TIP3 H171547 11.474 1.614 10.734 1.1811 -1.4461 -0.5364 +53828TIP3 H271548 11.435 1.526 10.851 -2.1555 1.6014 0.8473 +53829TIP3 OH271549 1.943 8.832 12.073 -0.1985 -0.0133 0.2535 +53829TIP3 H171550 1.884 8.881 12.017 0.0500 2.2744 1.8626 +53829TIP3 H271551 1.888 8.801 12.145 0.1538 0.2890 0.6581 +53830TIP3 OH271552 8.470 0.519 8.434 -0.2659 0.4361 0.7882 +53830TIP3 H171553 8.505 0.567 8.509 1.9446 0.5640 -0.2372 +53830TIP3 H271554 8.392 0.568 8.408 -1.2556 0.2370 3.1106 +53831TIP3 OH271555 0.912 9.863 12.736 -0.1027 -0.1510 -0.6160 +53831TIP3 H171556 0.847 9.797 12.711 -0.2018 -0.4254 0.3284 +53831TIP3 H271557 0.886 9.890 12.824 -0.0052 1.0984 -0.9614 +53832TIP3 OH271558 10.289 1.149 15.050 -0.1743 0.3309 -0.5892 +53832TIP3 H171559 10.264 1.116 15.136 -0.2369 -1.6733 -1.3329 +53832TIP3 H271560 10.384 1.160 15.055 -0.3259 1.3851 0.1001 +53833TIP3 OH271561 6.775 1.302 8.464 -0.7529 0.3237 -0.1885 +53833TIP3 H171562 6.796 1.216 8.427 0.5818 0.3911 0.3375 +53833TIP3 H271563 6.746 1.354 8.389 -0.6584 -0.3088 -0.6751 +53834TIP3 OH271564 3.150 8.475 13.533 0.7118 0.3735 0.0711 +53834TIP3 H171565 3.156 8.390 13.576 0.5897 0.7077 0.7845 +53834TIP3 H271566 3.073 8.516 13.573 -0.9220 -0.2321 -2.2338 +53835TIP3 OH271567 6.187 9.760 7.975 -0.0859 -0.6149 0.4331 +53835TIP3 H171568 6.243 9.756 8.052 1.6448 1.4366 -0.6128 +53835TIP3 H271569 6.220 9.834 7.924 -1.8041 -1.2381 -1.7989 +53836TIP3 OH271570 2.233 3.427 8.364 0.7706 -0.6733 0.2474 +53836TIP3 H171571 2.251 3.402 8.455 1.2236 -1.0199 0.0620 +53836TIP3 H271572 2.213 3.344 8.320 2.5507 -0.7799 -0.4380 +53837TIP3 OH271573 2.773 2.203 12.851 -0.0370 0.3187 0.0627 +53837TIP3 H171574 2.726 2.126 12.882 2.4926 -1.5583 -0.4417 +53837TIP3 H271575 2.768 2.198 12.756 0.1968 0.7365 0.0252 +53838TIP3 OH271576 5.593 7.113 11.168 0.4561 -0.1617 -0.0550 +53838TIP3 H171577 5.530 7.168 11.213 -0.5395 0.8192 -2.4637 +53838TIP3 H271578 5.671 7.114 11.224 -0.2093 2.0885 0.9473 +53839TIP3 OH271579 10.326 5.904 13.113 -0.3355 0.0149 -0.3831 +53839TIP3 H171580 10.358 5.907 13.023 0.4729 1.1817 -0.0760 +53839TIP3 H271581 10.260 5.834 13.113 -0.3948 0.0486 -1.8860 +53840TIP3 OH271582 8.684 4.819 10.144 -0.4745 0.2730 -0.1136 +53840TIP3 H171583 8.599 4.778 10.130 1.0797 -2.8412 -1.3963 +53840TIP3 H271584 8.695 4.820 10.239 -1.1577 -1.1094 0.0020 +53841TIP3 OH271585 6.777 8.151 8.759 -0.4131 0.2932 -0.5565 +53841TIP3 H171586 6.726 8.089 8.812 -1.1935 1.2249 -0.1690 +53841TIP3 H271587 6.711 8.199 8.710 0.0935 1.4224 -0.1734 +53842TIP3 OH271588 6.121 6.701 11.514 -0.7632 0.2535 0.2534 +53842TIP3 H171589 6.068 6.773 11.549 -0.7005 0.5253 -0.2056 +53842TIP3 H271590 6.057 6.638 11.481 -0.8502 -0.4200 1.6369 +53843TIP3 OH271591 7.565 7.733 14.116 0.4366 0.3043 -0.5620 +53843TIP3 H171592 7.594 7.797 14.181 -0.0488 -0.1777 0.1351 +53843TIP3 H271593 7.618 7.753 14.038 1.3163 0.6295 0.0987 +53844TIP3 OH271594 5.585 11.163 11.414 -0.1573 0.5352 0.2257 +53844TIP3 H171595 5.494 11.166 11.444 -0.3258 -0.0866 -0.1993 +53844TIP3 H271596 5.580 11.172 11.319 0.0181 -1.7513 -0.0592 +53845TIP3 OH271597 5.823 2.189 14.248 -0.8254 0.4002 0.1350 +53845TIP3 H171598 5.826 2.281 14.220 -0.7571 0.1318 -0.7838 +53845TIP3 H271599 5.753 2.150 14.195 1.4995 -0.9096 -2.2574 +53846TIP3 OH271600 8.569 1.760 12.545 -0.0395 -0.0259 -0.0304 +53846TIP3 H171601 8.571 1.816 12.467 0.4705 -0.9859 -0.7275 +53846TIP3 H271602 8.480 1.770 12.580 -0.5840 -0.3420 -1.2950 +53847TIP3 OH271603 2.148 11.279 13.199 -0.0026 0.1327 -0.3574 +53847TIP3 H171604 2.055 11.270 13.217 -0.0370 0.1261 -0.5357 +53847TIP3 H271605 2.186 11.195 13.224 0.0589 0.3686 0.3483 +53848TIP3 OH271606 3.517 6.268 8.880 0.8720 -0.5089 0.6815 +53848TIP3 H171607 3.552 6.256 8.968 -0.4979 1.7352 1.6236 +53848TIP3 H271608 3.427 6.235 8.885 0.6094 0.1247 0.3005 +53849TIP3 OH271609 4.337 4.874 13.437 0.0731 0.3530 -0.2563 +53849TIP3 H171610 4.349 4.783 13.464 -0.4203 0.3577 -0.0096 +53849TIP3 H271611 4.390 4.883 13.358 1.0238 0.1545 0.3308 +53850TIP3 OH271612 8.833 2.593 14.404 -0.2954 -0.0920 0.5028 +53850TIP3 H171613 8.742 2.574 14.423 -0.2442 0.1011 0.9583 +53850TIP3 H271614 8.830 2.648 14.326 -0.4328 -1.9948 -0.8950 +53851TIP3 OH271615 3.978 4.582 12.224 0.3553 -0.6182 -0.1333 +53851TIP3 H171616 4.022 4.644 12.282 1.0016 -2.4194 1.3978 +53851TIP3 H271617 3.885 4.597 12.239 0.3905 1.5074 -1.5384 +53852TIP3 OH271618 1.264 5.493 13.063 -0.3526 -0.1986 0.6999 +53852TIP3 H171619 1.271 5.507 12.969 -0.4214 0.3160 0.7670 +53852TIP3 H271620 1.197 5.556 13.091 -0.9831 -0.9675 0.9550 +53853TIP3 OH271621 0.109 2.320 9.366 -0.4569 0.1037 -0.1179 +53853TIP3 H171622 0.022 2.301 9.330 -1.5364 2.2479 1.1617 +53853TIP3 H271623 0.100 2.407 9.404 2.3474 0.4656 -0.1279 +53854TIP3 OH271624 4.592 10.286 11.959 -0.0048 0.2457 0.1790 +53854TIP3 H171625 4.654 10.241 11.902 -0.7344 1.1424 -1.3756 +53854TIP3 H271626 4.573 10.222 12.028 2.1835 -0.2436 0.4080 +53855TIP3 OH271627 3.305 9.431 14.812 0.3524 -0.1263 0.1815 +53855TIP3 H171628 3.308 9.482 14.892 -0.8325 -2.6301 1.9412 +53855TIP3 H271629 3.212 9.420 14.793 0.5748 1.2654 -2.2169 +53856TIP3 OH271630 8.134 6.328 13.195 0.0098 0.0073 -0.5279 +53856TIP3 H171631 8.076 6.259 13.226 0.9082 -0.4546 0.1976 +53856TIP3 H271632 8.204 6.281 13.150 0.1474 0.5085 -0.8451 +53857TIP3 OH271633 1.334 2.468 8.975 0.1500 0.0843 -0.1674 +53857TIP3 H171634 1.253 2.423 9.002 1.1224 -0.8777 1.2832 +53857TIP3 H271635 1.336 2.547 9.028 1.4369 -1.1986 1.8326 +53858TIP3 OH271636 10.864 10.856 12.753 -0.3085 -0.5719 0.0302 +53858TIP3 H171637 10.864 10.867 12.658 -0.6019 1.5085 0.2031 +53858TIP3 H271638 10.949 10.891 12.781 -1.2175 1.2648 0.6781 +53859TIP3 OH271639 3.317 6.734 15.028 0.6005 0.1899 0.1748 +53859TIP3 H171640 3.394 6.780 14.993 1.8504 -1.3009 0.8043 +53859TIP3 H271641 3.348 6.693 15.109 -1.0230 -0.0220 0.7266 +53860TIP3 OH271642 2.545 7.688 14.463 -0.2456 0.4368 -0.1089 +53860TIP3 H171643 2.614 7.737 14.507 2.5962 -1.8542 -1.6971 +53860TIP3 H271644 2.524 7.740 14.386 -0.7108 1.3569 0.6068 +53861TIP3 OH271645 8.897 2.656 8.304 0.1394 0.4401 0.0514 +53861TIP3 H171646 8.930 2.647 8.215 1.4949 1.8466 0.3666 +53861TIP3 H271647 8.942 2.588 8.354 -0.5810 -0.3129 -0.3031 +53862TIP3 OH271648 4.780 10.745 10.271 -0.5758 0.4075 -0.0855 +53862TIP3 H171649 4.810 10.829 10.306 -1.6862 0.7213 0.1463 +53862TIP3 H271650 4.687 10.741 10.294 -1.1806 0.2729 -2.2808 +53863TIP3 OH271651 3.929 4.228 14.812 -0.5182 1.2047 -0.4583 +53863TIP3 H171652 3.846 4.274 14.826 -1.9796 -1.2408 -0.5755 +53863TIP3 H271653 3.976 4.283 14.750 -2.5309 2.1233 -1.2672 +53864TIP3 OH271654 6.342 10.464 10.062 -0.2625 -0.3468 -0.1123 +53864TIP3 H171655 6.335 10.534 10.127 2.9391 -0.8441 0.9366 +53864TIP3 H271656 6.418 10.488 10.009 -0.0964 -2.1900 -0.7803 +53865TIP3 OH271657 0.410 11.340 10.496 -0.6294 -0.2612 0.4265 +53865TIP3 H171658 0.439 11.249 10.502 1.8907 0.3593 -0.7852 +53865TIP3 H271659 0.489 11.391 10.513 -1.7068 1.6878 -0.1193 +53866TIP3 OH271660 6.964 7.333 11.868 0.6133 -0.4522 -0.1835 +53866TIP3 H171661 6.976 7.239 11.857 -2.9078 -1.1512 0.6583 +53866TIP3 H271662 6.921 7.362 11.788 -2.3722 -0.5833 1.2245 +53867TIP3 OH271663 10.898 5.235 10.815 -0.2913 0.0065 -0.1816 +53867TIP3 H171664 10.809 5.201 10.803 0.1381 -0.5497 -2.0979 +53867TIP3 H271665 10.895 5.324 10.779 -0.4701 0.6532 1.3563 +53868TIP3 OH271666 5.072 2.305 8.408 0.2155 0.1434 -0.5319 +53868TIP3 H171667 5.010 2.233 8.396 -1.0469 0.5170 2.6325 +53868TIP3 H271668 5.026 2.381 8.373 0.3807 -0.1245 -1.3530 +53869TIP3 OH271669 0.602 7.615 12.174 0.0744 0.5622 -0.3152 +53869TIP3 H171670 0.643 7.539 12.133 -2.4746 -0.7810 -0.6413 +53869TIP3 H271671 0.646 7.624 12.259 0.9803 -0.7817 -0.6193 +53870TIP3 OH271672 0.839 5.177 11.009 -0.5672 0.4759 -0.1721 +53870TIP3 H171673 0.764 5.165 11.068 0.4593 -0.4498 1.0241 +53870TIP3 H271674 0.894 5.241 11.055 0.7188 -0.9949 0.4065 +53871TIP3 OH271675 1.024 6.279 12.808 0.4399 -0.3623 -0.2188 +53871TIP3 H171676 0.947 6.316 12.850 -0.1950 0.1774 -1.7643 +53871TIP3 H271677 1.090 6.348 12.813 -0.5015 0.7981 -2.4256 +53872TIP3 OH271678 0.640 4.610 10.479 -0.0884 -0.6033 0.6167 +53872TIP3 H171679 0.696 4.664 10.533 -0.1868 -1.4321 1.5643 +53872TIP3 H271680 0.551 4.632 10.507 -0.3735 1.3549 -1.4704 +53873TIP3 OH271681 5.338 2.351 15.600 -0.2581 0.0425 -0.3342 +53873TIP3 H171682 5.353 2.445 15.616 0.5847 -0.3918 1.6743 +53873TIP3 H271683 5.404 2.328 15.535 0.6144 0.5189 0.3524 +53874TIP3 OH271684 7.263 3.066 10.702 -0.3321 -0.0841 0.0144 +53874TIP3 H171685 7.242 3.101 10.789 -2.3549 1.9624 -1.1656 +53874TIP3 H271686 7.315 3.135 10.660 1.7860 -1.6063 -0.0284 +53875TIP3 OH271687 0.253 11.606 9.515 -0.5147 -0.2090 0.0286 +53875TIP3 H171688 0.178 11.570 9.561 -0.3430 0.0848 0.5414 +53875TIP3 H271689 0.274 11.540 9.448 -0.6076 -0.7504 0.5297 +53876TIP3 OH271690 9.493 6.637 14.278 -0.0555 -0.1965 0.6370 +53876TIP3 H171691 9.421 6.577 14.262 -0.2321 0.1782 0.0078 +53876TIP3 H271692 9.473 6.676 14.364 -2.2016 2.0906 -0.7577 +53877TIP3 OH271693 1.455 3.641 12.991 0.6079 -0.0855 0.6037 +53877TIP3 H171694 1.463 3.566 13.050 -0.3671 -1.1377 -0.5267 +53877TIP3 H271695 1.539 3.645 12.945 0.9139 -0.0482 1.1612 +53878TIP3 OH271696 8.350 9.679 8.500 -0.1224 -0.2989 -0.4644 +53878TIP3 H171697 8.308 9.765 8.491 -2.1672 -1.2743 -0.7609 +53878TIP3 H271698 8.283 9.616 8.474 0.9700 -2.0695 0.7309 +53879TIP3 OH271699 1.718 5.306 13.775 -0.8737 -0.1411 -0.1660 +53879TIP3 H171700 1.788 5.304 13.840 -2.6672 0.6595 1.9057 +53879TIP3 H271701 1.747 5.244 13.707 1.4200 -0.4518 0.9903 +53880TIP3 OH271702 1.806 0.987 7.093 0.9948 -0.0237 -0.0698 +53880TIP3 H171703 1.840 1.075 7.111 -0.5109 0.1827 2.2378 +53880TIP3 H271704 1.805 0.945 7.179 0.2419 -1.7625 -0.8993 +53881TIP3 OH271705 4.728 9.788 10.024 0.2298 -0.2080 0.2232 +53881TIP3 H171706 4.789 9.717 10.045 1.2981 0.9113 1.0226 +53881TIP3 H271707 4.686 9.760 9.943 0.8103 -1.6323 0.3826 +53882TIP3 OH271708 6.688 5.701 8.978 -0.1904 -0.5036 -0.0632 +53882TIP3 H171709 6.595 5.696 8.957 -0.2666 2.2191 -0.8592 +53882TIP3 H271710 6.733 5.681 8.896 -0.0505 -1.6605 0.2813 +53883TIP3 OH271711 5.623 9.969 9.570 0.0371 -0.0769 -0.5541 +53883TIP3 H171712 5.632 9.920 9.488 0.2300 0.9801 -1.1854 +53883TIP3 H271713 5.538 10.012 9.564 0.8464 1.5669 -1.1211 +53884TIP3 OH271714 4.318 4.614 10.856 -0.3478 -0.5007 0.4219 +53884TIP3 H171715 4.327 4.529 10.812 0.9588 -0.3930 0.4329 +53884TIP3 H271716 4.246 4.602 10.917 -0.4791 -1.4673 0.0934 +53885TIP3 OH271717 6.972 5.608 11.598 -0.0111 -0.2516 -0.1717 +53885TIP3 H171718 6.880 5.608 11.624 -0.0833 1.1159 -0.3718 +53885TIP3 H271719 7.004 5.695 11.622 1.8138 -1.3724 1.8606 +53886TIP3 OH271720 11.543 1.137 11.448 -0.3871 -0.8403 0.1531 +53886TIP3 H171721 11.631 1.163 11.422 -1.1061 -0.3642 -1.9602 +53886TIP3 H271722 11.537 1.045 11.423 -1.2130 -0.2777 -1.9085 +53887TIP3 OH271723 2.901 5.606 11.674 -0.2647 -0.1713 0.0058 +53887TIP3 H171724 2.896 5.521 11.631 -0.9885 0.0371 -0.3403 +53887TIP3 H271725 2.935 5.587 11.761 -0.1834 -0.7834 -0.1553 +53888TIP3 OH271726 5.085 7.474 10.790 -0.2657 -0.0480 -0.2354 +53888TIP3 H171727 5.091 7.514 10.877 -3.3535 1.7733 -0.7307 +53888TIP3 H271728 5.087 7.548 10.729 2.9861 -1.3351 -1.9489 +53889TIP3 OH271729 0.491 0.496 13.308 -0.0343 0.0915 0.4934 +53889TIP3 H171730 0.536 0.441 13.373 0.5309 0.6633 0.5922 +53889TIP3 H271731 0.546 0.574 13.300 -0.0572 -0.0033 -0.7390 +53890TIP3 OH271732 3.983 1.943 9.276 0.3579 -0.0231 -0.4259 +53890TIP3 H171733 3.928 1.867 9.257 0.2739 0.0470 -0.4622 +53890TIP3 H271734 3.924 2.018 9.269 -0.0471 -0.0975 1.6282 +53891TIP3 OH271735 1.629 4.200 8.157 0.6309 0.3048 1.0377 +53891TIP3 H171736 1.693 4.263 8.123 -0.0861 1.8046 2.3237 +53891TIP3 H271737 1.546 4.248 8.155 -0.3062 -1.2702 0.3237 +53892TIP3 OH271738 3.388 0.262 12.498 -0.4706 0.3112 -0.5489 +53892TIP3 H171739 3.379 0.170 12.521 -1.7816 0.3335 -0.8979 +53892TIP3 H271740 3.436 0.261 12.415 0.9217 0.0420 0.2350 +53893TIP3 OH271741 4.755 10.742 11.944 -0.4698 -0.2904 -0.3766 +53893TIP3 H171742 4.778 10.826 11.904 -1.0914 1.1456 2.0594 +53893TIP3 H271743 4.839 10.698 11.958 0.1380 1.0971 0.6145 +53894TIP3 OH271744 6.345 10.579 7.968 -0.7967 0.2632 0.0353 +53894TIP3 H171745 6.315 10.590 8.058 -1.5930 -0.1805 -0.1678 +53894TIP3 H271746 6.308 10.655 7.922 -1.0337 0.0848 -0.0714 +53895TIP3 OH271747 7.086 4.970 9.766 0.5269 -0.1594 0.2966 +53895TIP3 H171748 7.099 4.896 9.707 2.3888 -0.1197 0.5912 +53895TIP3 H271749 7.113 5.046 9.714 0.0475 0.1357 0.4795 +53896TIP3 OH271750 4.061 0.639 12.555 0.1296 0.4904 -0.2593 +53896TIP3 H171751 4.084 0.731 12.538 0.6238 0.3419 -0.4176 +53896TIP3 H271752 4.139 0.602 12.596 -0.7110 0.5988 1.5245 +53897TIP3 OH271753 8.294 9.276 8.333 0.5937 -0.0530 -0.0130 +53897TIP3 H171754 8.307 9.271 8.238 1.9601 -0.6706 0.1802 +53897TIP3 H271755 8.242 9.199 8.354 -1.1511 0.9560 -0.4445 +53898TIP3 OH271756 8.171 0.394 11.258 -0.3368 -0.4546 0.1250 +53898TIP3 H171757 8.169 0.425 11.168 0.1474 -0.2504 0.1776 +53898TIP3 H271758 8.236 0.324 11.257 0.6987 0.4702 0.5853 +53899TIP3 OH271759 10.582 4.898 12.945 -0.5897 -0.2197 -0.3948 +53899TIP3 H171760 10.539 4.815 12.963 -0.1466 -0.2292 0.6870 +53899TIP3 H271761 10.615 4.889 12.855 -1.6280 -0.7262 -0.7352 +53900TIP3 OH271762 9.314 8.093 13.596 0.5284 0.2378 0.8921 +53900TIP3 H171763 9.402 8.058 13.579 0.1942 -1.3304 2.0922 +53900TIP3 H271764 9.270 8.089 13.511 0.8219 -1.4701 0.7827 +53901TIP3 OH271765 10.491 4.512 11.501 -0.0635 -0.1969 0.0963 +53901TIP3 H171766 10.559 4.466 11.452 0.2215 -1.1031 1.2859 +53901TIP3 H271767 10.534 4.591 11.534 0.1660 -0.3309 0.1183 +53902TIP3 OH271768 6.121 2.524 13.861 0.4915 -0.8044 -0.1206 +53902TIP3 H171769 6.026 2.538 13.854 0.6968 -0.0238 -1.6392 +53902TIP3 H271770 6.140 2.456 13.797 1.0671 -0.3605 -0.4324 +53903TIP3 OH271771 6.139 5.832 13.623 0.1891 -0.1839 -0.4471 +53903TIP3 H171772 6.076 5.805 13.691 0.2270 0.0745 -0.3086 +53903TIP3 H271773 6.104 5.795 13.542 0.6884 -1.3825 -0.1333 +53904TIP3 OH271774 4.884 2.458 11.876 -0.4095 0.0968 -0.2360 +53904TIP3 H171775 4.927 2.542 11.865 0.1171 -0.4999 -3.6130 +53904TIP3 H271776 4.955 2.396 11.892 -0.5077 -0.1287 -0.6580 +53905TIP3 OH271777 10.642 3.664 9.951 -0.0883 0.6949 -0.8023 +53905TIP3 H171778 10.563 3.613 9.933 -0.2410 1.0152 -1.0673 +53905TIP3 H271779 10.713 3.612 9.913 0.0261 -0.2862 0.6629 +53906TIP3 OH271780 7.111 4.724 9.294 -0.3405 -0.1769 -0.1714 +53906TIP3 H171781 7.196 4.694 9.261 -0.8574 -1.0841 -0.7072 +53906TIP3 H271782 7.049 4.701 9.225 -1.2474 -0.8774 0.8405 +53907TIP3 OH271783 6.242 11.538 7.822 -0.3770 0.4325 -0.2754 +53907TIP3 H171784 6.228 11.444 7.813 -0.2723 0.1891 1.7331 +53907TIP3 H271785 6.244 11.571 7.732 -1.8532 -1.2519 -0.9767 +53908TIP3 OH271786 4.467 10.871 13.202 -0.2733 0.4998 0.6688 +53908TIP3 H171787 4.482 10.965 13.212 -0.4855 0.7400 -1.0404 +53908TIP3 H271788 4.554 10.834 13.189 -0.3854 0.8188 -1.1763 +53909TIP3 OH271789 2.767 11.418 14.245 0.3182 0.3610 0.3035 +53909TIP3 H171790 2.741 11.379 14.329 -0.6617 -0.7527 -0.4887 +53909TIP3 H271791 2.706 11.382 14.182 2.2320 -0.3696 -1.2496 +53910TIP3 OH271792 11.003 11.499 12.492 0.4809 0.0366 -0.0160 +53910TIP3 H171793 10.971 11.582 12.454 0.2626 -0.2636 -0.5118 +53910TIP3 H271794 11.049 11.457 12.420 0.0178 -0.5725 0.0356 +53911TIP3 OH271795 0.342 8.423 13.582 0.2314 0.1445 0.3656 +53911TIP3 H171796 0.284 8.449 13.653 0.3332 -1.5561 1.1034 +53911TIP3 H271797 0.309 8.470 13.506 -0.6151 1.0694 1.2775 +53912TIP3 OH271798 1.835 8.813 14.940 0.0495 0.1758 -0.0736 +53912TIP3 H171799 1.811 8.721 14.937 -2.9992 0.8440 0.7291 +53912TIP3 H271800 1.758 8.860 14.909 0.6225 2.5408 1.7346 +53913TIP3 OH271801 10.623 6.316 12.812 0.4213 0.0594 0.3017 +53913TIP3 H171802 10.663 6.247 12.758 -0.6612 -0.3835 0.0517 +53913TIP3 H271803 10.533 6.322 12.781 -0.1444 0.0196 1.8484 +53914TIP3 OH271804 9.427 8.803 11.395 -0.3468 0.2626 0.2221 +53914TIP3 H171805 9.493 8.756 11.447 0.8556 0.1457 -1.3410 +53914TIP3 H271806 9.475 8.874 11.353 -1.3852 0.6532 -0.3404 +53915TIP3 OH271807 11.077 10.871 9.133 0.0477 0.2679 0.2299 +53915TIP3 H171808 11.139 10.943 9.139 0.7261 -0.1199 -1.4700 +53915TIP3 H271809 11.130 10.795 9.111 -0.9768 -0.1445 -0.9392 +53916TIP3 OH271810 0.776 6.801 10.560 -0.4370 -0.2281 0.0342 +53916TIP3 H171811 0.688 6.765 10.572 -0.2087 -0.4391 1.2708 +53916TIP3 H271812 0.835 6.731 10.589 0.0506 0.6465 1.2570 +53917TIP3 OH271813 3.211 3.405 12.583 -0.4990 0.3429 0.6678 +53917TIP3 H171814 3.148 3.425 12.653 1.1494 1.4123 1.9365 +53917TIP3 H271815 3.290 3.453 12.609 0.2139 0.6738 -1.9070 +53918TIP3 OH271816 6.401 0.562 7.967 0.7244 0.1074 -0.3607 +53918TIP3 H171817 6.425 0.640 7.917 2.2533 0.6048 1.0622 +53918TIP3 H271818 6.397 0.592 8.058 1.1617 -1.4272 0.1946 +53919TIP3 OH271819 4.102 1.209 9.038 -0.1286 0.6197 -0.0750 +53919TIP3 H171820 4.045 1.267 8.989 -3.3161 0.0674 2.6124 +53919TIP3 H271821 4.143 1.153 8.972 -1.3432 2.2019 -2.2780 +53920TIP3 OH271822 0.242 0.270 14.533 0.3435 0.5460 -0.2486 +53920TIP3 H171823 0.230 0.315 14.617 -1.5602 -0.0986 -0.1358 +53920TIP3 H271824 0.326 0.302 14.501 1.0880 0.8745 1.8579 +53921TIP3 OH271825 3.651 4.898 12.842 0.0161 -0.6147 -0.1921 +53921TIP3 H171826 3.566 4.938 12.824 -0.2341 -0.2285 1.6378 +53921TIP3 H271827 3.630 4.821 12.895 0.8063 -0.3753 0.4903 +53922TIP3 OH271828 5.456 8.494 13.861 0.7284 0.5824 0.0454 +53922TIP3 H171829 5.424 8.575 13.822 -1.6841 -0.2892 0.0402 +53922TIP3 H271830 5.452 8.429 13.791 2.3358 0.3352 0.1315 +53923TIP3 OH271831 7.621 1.689 12.558 0.3547 0.0158 0.3458 +53923TIP3 H171832 7.626 1.781 12.583 1.4196 0.4591 -1.3300 +53923TIP3 H271833 7.565 1.688 12.481 1.4333 -0.5042 -0.4714 +53924TIP3 OH271834 5.046 10.412 9.676 0.0958 -0.6358 -0.1785 +53924TIP3 H171835 4.990 10.389 9.602 0.2167 0.0936 -0.5050 +53924TIP3 H271836 5.058 10.330 9.724 -1.5267 -0.7581 0.0871 +53925TIP3 OH271837 9.001 0.210 9.745 -1.0468 0.3957 0.1406 +53925TIP3 H171838 9.041 0.203 9.832 -1.1654 0.7968 0.2303 +53925TIP3 H271839 9.016 0.125 9.704 0.2770 0.6719 0.0056 +53926TIP3 OH271840 5.986 9.426 8.946 0.3467 0.0410 0.1156 +53926TIP3 H171841 6.007 9.487 8.875 -1.4773 -0.7777 -1.2101 +53926TIP3 H271842 5.970 9.483 9.022 -0.1557 1.1408 -0.7853 +53927TIP3 OH271843 4.882 3.667 9.513 -0.4333 0.3629 0.0432 +53927TIP3 H171844 4.791 3.698 9.521 -1.0386 -1.3549 0.1060 +53927TIP3 H271845 4.894 3.656 9.418 -1.2526 -2.0428 0.1682 +53928TIP3 OH271846 5.233 6.172 11.950 0.0811 -0.7503 0.1571 +53928TIP3 H171847 5.185 6.173 11.867 -0.0364 -2.0455 0.1968 +53928TIP3 H271848 5.314 6.219 11.931 0.5542 -1.9730 -1.0132 +53929TIP3 OH271849 9.347 7.485 11.567 -0.1634 -0.1161 -0.0108 +53929TIP3 H171850 9.339 7.540 11.490 -2.1175 0.2530 0.3883 +53929TIP3 H271851 9.265 7.434 11.568 0.1513 -0.6394 1.4078 +53930TIP3 OH271852 10.777 3.720 11.931 -0.0746 0.4115 -0.1537 +53930TIP3 H171853 10.695 3.769 11.943 -0.9812 -1.0468 -0.2327 +53930TIP3 H271854 10.790 3.719 11.836 0.7954 1.8108 -0.0789 +53931TIP3 OH271855 8.047 3.933 8.259 0.0584 -0.0665 -0.1009 +53931TIP3 H171856 8.005 3.947 8.174 -2.6406 -2.1859 0.7297 +53931TIP3 H271857 8.122 3.877 8.240 1.9542 2.7003 -1.4650 +53932TIP3 OH271858 6.101 8.413 13.462 -0.3629 -0.0515 0.4385 +53932TIP3 H171859 6.044 8.387 13.389 0.6166 -2.9643 0.5886 +53932TIP3 H271860 6.122 8.505 13.444 -0.0018 -0.6867 -3.0932 +53933TIP3 OH271861 5.679 4.221 10.591 -0.2116 -0.2989 -0.0151 +53933TIP3 H171862 5.702 4.305 10.551 -0.5258 -0.1934 0.0196 +53933TIP3 H271863 5.760 4.171 10.591 -0.3985 -0.6337 -1.5818 +53934TIP3 OH271864 7.786 0.213 14.589 0.2618 0.0849 -1.3384 +53934TIP3 H171865 7.787 0.148 14.519 -1.0891 -0.8910 -0.5030 +53934TIP3 H271866 7.799 0.163 14.669 3.3765 1.3493 -0.8970 +53935TIP3 OH271867 10.760 4.650 8.394 0.1209 0.0327 -0.6090 +53935TIP3 H171868 10.683 4.605 8.428 -1.7958 2.7273 -0.9856 +53935TIP3 H271869 10.784 4.602 8.315 0.3947 -2.2789 0.8050 +53936TIP3 OH271870 8.014 6.645 12.705 -0.4413 0.5375 0.1532 +53936TIP3 H171871 8.101 6.608 12.693 -0.0102 1.7474 -0.6468 +53936TIP3 H271872 8.025 6.710 12.774 -0.5239 1.2370 -0.4819 +53937TIP3 OH271873 4.783 10.783 10.805 0.6472 0.2287 0.0232 +53937TIP3 H171874 4.781 10.877 10.789 -2.7565 0.2022 -0.4289 +53937TIP3 H271875 4.801 10.744 10.719 -1.7588 0.4633 -0.6594 +53938TIP3 OH271876 2.146 9.388 10.454 0.6106 0.0935 0.1892 +53938TIP3 H171877 2.217 9.410 10.393 0.0391 -0.6254 -0.7610 +53938TIP3 H271878 2.192 9.361 10.534 1.3936 0.3033 -0.1731 +53939TIP3 OH271879 6.694 9.519 8.228 -0.3895 0.0103 -0.6247 +53939TIP3 H171880 6.721 9.588 8.169 -0.2074 0.3343 -0.1681 +53939TIP3 H271881 6.722 9.438 8.185 0.2291 0.2722 -0.7275 +53940TIP3 OH271882 7.004 1.063 14.710 0.3825 0.1979 -0.0993 +53940TIP3 H171883 7.017 1.142 14.761 -1.4461 -0.8176 2.1360 +53940TIP3 H271884 7.057 0.996 14.753 3.2047 0.4070 -2.9084 +53941TIP3 OH271885 11.181 5.364 10.985 0.2444 0.2462 0.6326 +53941TIP3 H171886 11.212 5.368 11.076 -0.9063 -0.7096 1.0976 +53941TIP3 H271887 11.101 5.416 10.985 1.5545 2.3979 -0.4738 +53942TIP3 OH271888 8.219 9.622 11.229 -0.3041 -0.2405 0.4626 +53942TIP3 H171889 8.204 9.550 11.167 -2.3519 -1.9917 2.7605 +53942TIP3 H271890 8.283 9.678 11.186 1.7103 -3.6046 -1.3821 +53943TIP3 OH271891 9.647 7.565 14.356 0.2692 -0.4279 -0.7098 +53943TIP3 H171892 9.704 7.496 14.322 1.6804 -0.4583 1.5390 +53943TIP3 H271893 9.602 7.525 14.430 -0.2324 0.5644 -0.4598 +53944TIP3 OH271894 2.172 6.388 12.280 -0.0866 0.0388 -0.3182 +53944TIP3 H171895 2.215 6.458 12.329 1.6699 -1.5127 0.5320 +53944TIP3 H271896 2.103 6.357 12.339 -0.5929 0.7626 -0.5213 +53945TIP3 OH271897 3.091 4.328 8.654 0.5350 0.2532 0.1581 +53945TIP3 H171898 3.151 4.391 8.694 1.9148 -0.5360 -0.6003 +53945TIP3 H271899 3.147 4.271 8.602 -0.8523 -0.7161 -0.3338 +53946TIP3 OH271900 2.005 11.105 9.877 0.0561 0.2756 0.1463 +53946TIP3 H171901 2.059 11.055 9.937 0.1794 -1.9057 -1.6328 +53946TIP3 H271902 2.064 11.169 9.838 0.6180 -0.0834 0.4005 +53947TIP3 OH271903 3.187 9.901 11.442 -0.1721 0.6797 0.1365 +53947TIP3 H171904 3.113 9.916 11.384 0.2502 0.4977 -0.4578 +53947TIP3 H271905 3.150 9.906 11.530 -0.9029 0.5051 -0.1563 +53948TIP3 OH271906 9.188 1.854 12.191 -0.5102 0.1808 -0.4385 +53948TIP3 H171907 9.131 1.927 12.213 -0.7815 -0.1653 0.0273 +53948TIP3 H271908 9.265 1.866 12.246 -1.8206 -1.5067 1.9210 +53949TIP3 OH271909 9.872 1.864 7.429 0.6039 -0.1267 -0.1080 +53949TIP3 H171910 9.795 1.908 7.465 1.3634 1.5460 -0.4439 +53949TIP3 H271911 9.850 1.771 7.433 -1.3674 0.2912 -0.0531 +53950TIP3 OH271912 1.166 3.363 9.475 -0.2480 -0.1017 0.6376 +53950TIP3 H171913 1.148 3.454 9.497 2.1552 0.8758 -1.0253 +53950TIP3 H271914 1.180 3.320 9.560 -1.2835 1.0786 1.4402 +53951TIP3 OH271915 8.493 2.785 10.202 -0.4137 -0.1468 0.2945 +53951TIP3 H171916 8.497 2.690 10.216 1.8680 0.1734 2.7903 +53951TIP3 H271917 8.407 2.811 10.234 -0.0915 -1.1347 2.1179 +53952TIP3 OH271918 8.420 6.064 7.652 -0.2929 -0.3199 -0.0311 +53952TIP3 H171919 8.387 6.150 7.626 -1.7721 -0.5835 0.8332 +53952TIP3 H271920 8.391 6.054 7.743 2.9168 -0.2628 1.1270 +53953TIP3 OH271921 10.356 11.348 11.355 0.2351 0.1366 0.0817 +53953TIP3 H171922 10.332 11.398 11.277 0.5091 0.1365 0.0002 +53953TIP3 H271923 10.347 11.412 11.427 -0.1124 0.1089 0.0657 +53954TIP3 OH271924 9.161 3.620 8.969 0.1392 0.5022 0.8804 +53954TIP3 H171925 9.080 3.615 8.919 -0.8430 0.6855 2.3648 +53954TIP3 H271926 9.229 3.592 8.909 -0.7936 1.8826 -0.9039 +53955TIP3 OH271927 1.071 1.184 12.536 0.0050 1.2045 -0.1226 +53955TIP3 H171928 1.074 1.103 12.484 3.3436 0.2295 1.2920 +53955TIP3 H271929 0.981 1.187 12.569 -0.7674 -0.8980 -1.7387 +53956TIP3 OH271930 7.179 5.183 10.016 0.1121 0.3449 -0.0532 +53956TIP3 H171931 7.199 5.276 10.005 0.3529 0.6858 2.6728 +53956TIP3 H271932 7.092 5.181 10.057 0.0089 -0.6434 -0.2791 +53957TIP3 OH271933 7.896 7.917 11.717 -0.4446 -0.6409 0.2611 +53957TIP3 H171934 7.958 7.884 11.782 -1.7991 -1.5794 1.1224 +53957TIP3 H271935 7.894 8.011 11.732 -1.2693 -0.9014 2.1298 +53958TIP3 OH271936 7.858 4.772 14.420 0.1863 -0.0289 0.2008 +53958TIP3 H171937 7.895 4.761 14.507 -0.8138 -3.0340 0.3844 +53958TIP3 H271938 7.911 4.715 14.364 0.2028 1.0923 -0.9627 +53959TIP3 OH271939 7.536 9.184 13.389 0.8405 -0.6047 0.1449 +53959TIP3 H171940 7.534 9.279 13.377 0.7196 -0.7912 -1.6127 +53959TIP3 H271941 7.558 9.150 13.302 1.5329 -2.1600 0.9088 +53960TIP3 OH271942 4.997 0.493 14.168 0.2937 -0.7087 -0.2122 +53960TIP3 H171943 4.972 0.419 14.112 1.1001 0.5844 -2.4123 +53960TIP3 H271944 5.081 0.468 14.205 -1.0278 -2.3187 1.9827 +53961TIP3 OH271945 10.046 8.848 13.252 -0.1144 -0.1816 -0.0758 +53961TIP3 H171946 10.114 8.807 13.303 -0.7538 -0.8674 0.2430 +53961TIP3 H271947 10.083 8.932 13.224 0.6440 -0.3065 0.5481 +53962TIP3 OH271948 0.801 8.810 11.653 -0.3038 -0.5823 -0.4034 +53962TIP3 H171949 0.833 8.772 11.571 -0.2212 -0.6793 -0.3266 +53962TIP3 H271950 0.812 8.904 11.642 1.3209 -0.6609 0.1552 +53963TIP3 OH271951 3.200 4.670 11.036 -0.4083 0.2774 0.2790 +53963TIP3 H171952 3.185 4.596 10.977 -3.3243 -0.3363 1.5961 +53963TIP3 H271953 3.212 4.630 11.122 0.7759 1.2718 0.6054 +53964TIP3 OH271954 1.103 2.109 11.468 0.2926 -0.1909 -0.1153 +53964TIP3 H171955 1.131 2.040 11.408 -0.0873 0.4194 -1.0185 +53964TIP3 H271956 1.028 2.150 11.424 -0.5572 -0.2876 1.1692 +53965TIP3 OH271957 1.669 5.520 13.600 -0.1529 -0.0532 0.2443 +53965TIP3 H171958 1.699 5.457 13.665 -0.8576 -0.3427 0.2986 +53965TIP3 H271959 1.747 5.573 13.580 0.2187 -0.3544 0.8624 +53966TIP3 OH271960 6.629 1.870 9.688 0.7729 0.0480 -0.5652 +53966TIP3 H171961 6.604 1.820 9.766 0.3212 -0.4758 -1.0356 +53966TIP3 H271962 6.722 1.890 9.701 1.2024 -1.6532 -0.7365 +53967TIP3 OH271963 2.654 4.714 10.372 0.0313 0.7561 0.3010 +53967TIP3 H171964 2.604 4.795 10.366 -0.0510 0.7113 0.3748 +53967TIP3 H271965 2.644 4.673 10.286 0.1066 0.8439 0.2508 +53968TIP3 OH271966 4.299 0.176 14.515 -0.1351 -0.3416 0.5891 +53968TIP3 H171967 4.227 0.211 14.568 0.9253 -0.5445 2.2378 +53968TIP3 H271968 4.262 0.097 14.475 -0.7600 -0.6453 1.7048 +53969TIP3 OH271969 4.531 10.876 10.569 -0.0082 0.1435 -0.4374 +53969TIP3 H171970 4.571 10.803 10.616 -1.7728 0.1492 1.1746 +53969TIP3 H271971 4.530 10.848 10.477 1.3560 -0.8735 -0.1702 +53970TIP3 OH271972 2.572 0.162 13.446 0.0497 -0.3254 -0.3814 +53970TIP3 H171973 2.561 0.257 13.453 -2.3076 -0.5502 -0.3774 +53970TIP3 H271974 2.557 0.130 13.535 1.3310 -0.6993 -0.2807 +53971TIP3 OH271975 4.285 4.117 12.271 -0.1440 0.6195 -0.8794 +53971TIP3 H171976 4.302 4.194 12.325 0.4581 -0.7611 1.0321 +53971TIP3 H271977 4.370 4.094 12.233 0.0571 -0.0007 -0.1062 +53972TIP3 OH271978 5.819 9.384 12.950 -0.2763 0.6892 -0.1016 +53972TIP3 H171979 5.859 9.465 12.917 2.0262 -0.8922 -1.5261 +53972TIP3 H271980 5.819 9.394 13.045 1.9467 1.5638 -0.1370 +53973TIP3 OH271981 3.741 9.427 11.947 0.0921 -0.3849 0.0253 +53973TIP3 H171982 3.748 9.417 12.042 -1.3176 0.0946 0.1904 +53973TIP3 H271983 3.821 9.385 11.913 1.1918 0.4368 1.4666 +53974TIP3 OH271984 4.098 1.989 7.933 -0.3069 -0.0147 0.2883 +53974TIP3 H171985 4.009 2.022 7.942 -0.6498 -0.0824 -2.1390 +53974TIP3 H271986 4.096 1.903 7.976 -1.1694 0.3144 0.9413 +53975TIP3 OH271987 8.097 3.089 15.260 -1.1365 0.1639 -0.0761 +53975TIP3 H171988 8.033 3.038 15.210 -0.9146 -0.8548 0.6523 +53975TIP3 H271989 8.182 3.064 15.223 -1.0508 0.3462 -0.0075 +53976TIP3 OH271990 3.946 8.516 12.063 0.1822 -0.3470 -0.2609 +53976TIP3 H171991 3.931 8.430 12.101 -2.4437 -1.1761 -2.7520 +53976TIP3 H271992 4.002 8.500 11.987 -2.0691 -0.3823 -2.0438 +53977TIP3 OH271993 0.486 6.828 10.170 0.2435 -0.4708 0.2303 +53977TIP3 H171994 0.524 6.855 10.086 0.7472 -0.8948 0.3238 +53977TIP3 H271995 0.440 6.907 10.201 1.9782 0.4136 0.6602 +53978TIP3 OH271996 0.870 1.471 13.409 -0.3267 -0.2197 -0.2615 +53978TIP3 H171997 0.896 1.473 13.501 -1.2093 0.1917 -0.0161 +53978TIP3 H271998 0.791 1.417 13.407 0.5741 -1.5805 -1.0265 +53979TIP3 OH271999 1.010 2.664 12.156 -0.2512 0.2676 0.0128 +53979TIP3 H172000 1.010 2.742 12.100 -0.4700 -0.6681 -1.3480 +53979TIP3 H272001 1.027 2.592 12.096 -1.1571 -0.8674 1.0602 +53980TIP3 OH272002 10.080 2.743 12.492 -0.4148 -0.3440 0.0407 +53980TIP3 H172003 10.101 2.762 12.584 -0.5843 0.3427 -0.0566 +53980TIP3 H272004 9.998 2.692 12.496 -1.1460 0.8158 0.2198 +53981TIP3 OH272005 10.836 0.887 11.763 0.3860 0.3143 -0.3820 +53981TIP3 H172006 10.823 0.816 11.700 -0.1114 0.3186 -0.2876 +53981TIP3 H272007 10.780 0.958 11.730 0.8077 0.6330 -0.4269 +53982TIP3 OH272008 8.796 8.842 14.133 0.0358 -0.0557 -0.3628 +53982TIP3 H172009 8.823 8.803 14.050 0.6975 0.7333 -0.5364 +53982TIP3 H272010 8.835 8.786 14.200 -0.6014 -0.7659 -0.5770 +53983TIP3 OH272011 4.292 4.859 10.730 0.1001 0.0512 -0.0563 +53983TIP3 H172012 4.305 4.773 10.770 1.0534 0.9714 1.7433 +53983TIP3 H272013 4.318 4.848 10.639 -1.0919 -1.8739 -0.2173 +53984TIP3 OH272014 2.983 9.271 9.077 0.0923 -0.2282 0.1133 +53984TIP3 H172015 2.999 9.191 9.127 1.6542 0.2783 0.4624 +53984TIP3 H272016 2.951 9.333 9.143 2.4938 0.5493 0.6237 +53985TIP3 OH272017 4.071 4.852 13.339 0.1487 -0.2367 0.0476 +53985TIP3 H172018 4.125 4.909 13.284 0.6772 0.8489 1.5951 +53985TIP3 H272019 4.119 4.848 13.422 -1.9418 0.4569 1.3557 +53986TIP3 OH272020 1.929 7.756 9.594 0.2439 -0.1158 -0.7454 +53986TIP3 H172021 1.916 7.850 9.611 2.4053 -0.1460 1.7832 +53986TIP3 H272022 1.994 7.754 9.524 -1.5169 0.1548 -2.4866 +53987TIP3 OH272023 3.916 0.361 12.732 -0.0071 -0.3724 -0.1490 +53987TIP3 H172024 3.975 0.394 12.799 -2.6106 1.0294 1.6424 +53987TIP3 H272025 3.940 0.408 12.652 2.4201 -1.2457 -0.0144 +53988TIP3 OH272026 5.004 0.269 11.834 0.1720 0.3824 -0.2029 +53988TIP3 H172027 4.982 0.322 11.758 0.9232 -0.6275 -1.1668 +53988TIP3 H272028 5.100 0.264 11.833 0.1458 -0.5195 0.1707 +53989TIP3 OH272029 9.713 2.832 10.044 0.7637 0.1898 -0.1137 +53989TIP3 H172030 9.776 2.900 10.017 0.2999 0.1083 -1.4588 +53989TIP3 H272031 9.768 2.764 10.085 1.4349 0.5564 -0.3799 +53990TIP3 OH272032 2.868 11.487 10.544 0.1793 0.4173 0.2497 +53990TIP3 H172033 2.933 11.546 10.582 0.2506 2.3424 -2.6070 +53990TIP3 H272034 2.787 11.506 10.591 0.8910 0.4093 1.5331 +53991TIP3 OH272035 6.383 5.440 15.576 0.4618 0.0195 -0.9835 +53991TIP3 H172036 6.366 5.523 15.621 0.7446 -0.6075 0.3270 +53991TIP3 H272037 6.351 5.454 15.487 0.7383 1.6211 -0.8664 +53992TIP3 OH272038 5.173 5.338 8.054 0.1632 -0.4356 -0.0268 +53992TIP3 H172039 5.172 5.434 8.058 0.1951 -0.3897 -0.9610 +53992TIP3 H272040 5.144 5.310 8.141 1.5860 0.4171 0.7530 +53993TIP3 OH272041 5.021 0.427 9.536 -0.4577 0.2489 0.2887 +53993TIP3 H172042 4.972 0.487 9.481 -0.7157 -0.0409 0.2007 +53993TIP3 H272043 4.955 0.368 9.573 -0.1404 -0.4009 -0.1542 +53994TIP3 OH272044 10.555 1.131 13.123 0.0703 0.8989 0.4276 +53994TIP3 H172045 10.487 1.168 13.066 0.4116 -0.1923 -0.7403 +53994TIP3 H272046 10.635 1.174 13.095 0.1290 0.8923 0.5875 +53995TIP3 OH272047 8.565 8.573 14.848 -0.0034 -0.1876 -0.5143 +53995TIP3 H172048 8.609 8.652 14.879 -0.6748 -0.7187 2.1013 +53995TIP3 H272049 8.493 8.605 14.794 1.8412 0.7760 -2.5243 +53996TIP3 OH272050 4.836 8.819 7.667 0.4409 0.2415 -0.6844 +53996TIP3 H172051 4.867 8.900 7.707 1.5924 -0.8509 0.7768 +53996TIP3 H272052 4.913 8.783 7.622 0.6083 -1.1152 0.5971 +53997TIP3 OH272053 5.229 8.135 14.633 0.2640 0.3492 0.0281 +53997TIP3 H172054 5.267 8.216 14.668 0.1877 -0.1421 1.2949 +53997TIP3 H272055 5.141 8.160 14.605 0.1623 0.6553 0.6170 +53998TIP3 OH272056 9.989 10.684 7.694 0.2380 -0.3748 0.0030 +53998TIP3 H172057 10.018 10.631 7.620 -1.6645 0.8189 -1.6915 +53998TIP3 H272058 9.994 10.774 7.663 -1.7249 0.0847 0.8442 +53999TIP3 OH272059 1.044 10.919 11.156 0.2284 0.1291 -0.1900 +53999TIP3 H172060 1.099 10.940 11.080 -0.1553 -0.0920 -0.5321 +53999TIP3 H272061 1.080 10.973 11.226 0.6701 0.2431 -0.4928 +54000TIP3 OH272062 0.806 3.647 10.224 -0.3662 0.8836 0.0900 +54000TIP3 H172063 0.716 3.630 10.254 -0.4469 0.3926 -0.4110 +54000TIP3 H272064 0.818 3.588 10.150 0.8584 -0.1015 1.0248 +54001TIP3 OH272065 7.666 5.483 10.655 -0.3026 -0.0064 0.3646 +54001TIP3 H172066 7.717 5.523 10.725 -1.8345 1.0742 0.9237 +54001TIP3 H272067 7.675 5.389 10.670 -0.6790 0.1946 2.1151 +54002TIP3 OH272068 0.332 7.417 9.760 0.3484 0.2701 0.4602 +54002TIP3 H172069 0.271 7.376 9.822 -0.8945 1.0357 -0.2040 +54002TIP3 H272070 0.396 7.349 9.740 -0.7896 -0.8536 0.5230 +54003TIP3 OH272071 11.050 3.818 14.171 0.3706 -0.2037 -0.2069 +54003TIP3 H172072 11.112 3.801 14.100 -0.2122 -0.2440 -0.7167 +54003TIP3 H272073 11.074 3.755 14.239 0.6178 -0.5138 -0.5749 +54004TIP3 OH272074 1.363 1.532 14.073 0.3528 -0.6401 0.0669 +54004TIP3 H172075 1.398 1.613 14.110 -0.7917 -0.7236 1.4004 +54004TIP3 H272076 1.287 1.511 14.128 -0.3298 -1.7584 -1.2394 +54005TIP3 OH272077 3.952 1.498 9.850 -0.0588 0.0912 0.0051 +54005TIP3 H172078 3.925 1.538 9.767 2.1640 -0.4120 -1.0230 +54005TIP3 H272079 3.870 1.468 9.890 -1.2558 1.0622 -1.6082 +54006TIP3 OH272080 7.213 9.359 13.825 -0.5730 0.2962 0.2660 +54006TIP3 H172081 7.305 9.361 13.849 -0.7222 0.3742 0.8608 +54006TIP3 H272082 7.173 9.299 13.888 -0.7758 -0.4216 -0.5420 +54007TIP3 OH272083 6.743 7.939 14.270 0.6343 0.5567 0.3127 +54007TIP3 H172084 6.820 7.993 14.256 1.1808 -0.6885 -1.9599 +54007TIP3 H272085 6.755 7.903 14.358 2.9799 -0.0742 -0.2018 +54008TIP3 OH272086 3.317 0.545 14.827 0.5322 -0.0764 -0.0820 +54008TIP3 H172087 3.314 0.528 14.733 1.8413 -1.6167 0.1189 +54008TIP3 H272088 3.322 0.459 14.868 1.1366 0.5916 1.3510 +54009TIP3 OH272089 7.992 7.737 14.014 -0.1082 0.0818 0.0266 +54009TIP3 H172090 7.944 7.658 14.038 -2.5196 1.8651 1.6604 +54009TIP3 H272091 8.010 7.728 13.921 -0.5709 -2.2175 0.1108 +54010TIP3 OH272092 9.865 2.005 12.141 0.7000 -0.6064 0.3688 +54010TIP3 H172093 9.834 1.936 12.082 1.6044 -0.2703 -0.5351 +54010TIP3 H272094 9.960 1.994 12.142 0.7912 0.1622 0.8003 +54011TIP3 OH272095 3.343 0.373 10.510 0.1823 0.3537 -0.3817 +54011TIP3 H172096 3.318 0.359 10.418 0.8038 0.2424 -0.5352 +54011TIP3 H272097 3.259 0.380 10.556 -0.1341 0.5203 -0.9728 +54012TIP3 OH272098 5.120 10.714 13.889 -0.4881 -0.2435 0.1474 +54012TIP3 H172099 5.122 10.764 13.807 0.9832 -2.1777 -1.1184 +54012TIP3 H272100 5.083 10.629 13.864 1.7431 -1.5581 0.9974 +54013TIP3 OH272101 3.022 6.731 13.325 0.9621 0.4872 0.1126 +54013TIP3 H172102 3.058 6.706 13.410 0.2122 -0.8228 0.0707 +54013TIP3 H272103 2.979 6.652 13.293 -0.1035 1.3970 -0.7950 +54014TIP3 OH272104 9.434 11.530 13.325 0.4479 0.0837 0.0412 +54014TIP3 H172105 9.520 11.570 13.339 0.3063 0.6764 -0.7518 +54014TIP3 H272106 9.441 11.490 13.238 0.1768 -0.5611 0.3087 +54015TIP3 OH272107 2.299 8.526 14.993 0.3353 0.4492 0.3117 +54015TIP3 H172108 2.223 8.549 15.047 0.5378 2.9400 -0.3493 +54015TIP3 H272109 2.335 8.610 14.966 2.5830 -0.6926 -0.4685 +54016TIP3 OH272110 7.097 3.405 9.756 -0.0293 0.0388 -0.1389 +54016TIP3 H172111 7.076 3.333 9.696 0.0844 -0.1993 0.1073 +54016TIP3 H272112 7.186 3.386 9.786 0.5123 0.9642 -1.0677 +54017TIP3 OH272113 3.904 3.958 9.455 0.0300 0.2417 0.4487 +54017TIP3 H172114 3.953 3.960 9.537 -1.1054 4.8807 1.2749 +54017TIP3 H272115 3.812 3.951 9.482 -0.2497 -0.4150 -0.5998 +54018TIP3 OH272116 1.928 10.207 11.568 -0.2695 -0.6597 -0.2413 +54018TIP3 H172117 1.915 10.233 11.659 0.0629 -1.0403 -0.0799 +54018TIP3 H272118 1.902 10.115 11.566 -0.8340 -0.4975 -0.6649 +54019TIP3 OH272119 9.892 8.157 12.169 0.5759 0.7376 0.5242 +54019TIP3 H172120 9.875 8.249 12.153 -0.3555 0.8653 2.0121 +54019TIP3 H272121 9.806 8.115 12.163 0.7740 0.2051 1.2318 +54020TIP3 OH272122 6.066 3.720 14.179 0.0926 -0.1632 0.3863 +54020TIP3 H172123 6.064 3.729 14.274 0.8831 0.0466 0.3917 +54020TIP3 H272124 5.995 3.659 14.159 -2.6301 2.6581 0.7334 +54021TIP3 OH272125 3.870 7.734 12.639 0.3639 0.0682 -0.4647 +54021TIP3 H172126 3.959 7.751 12.612 0.6280 0.8595 0.8066 +54021TIP3 H272127 3.829 7.820 12.645 -0.2219 -0.2177 -0.2116 +54022TIP3 OH272128 5.394 5.670 14.644 -0.4796 0.1428 0.0964 +54022TIP3 H172129 5.461 5.713 14.591 0.4600 -1.0757 0.2689 +54022TIP3 H272130 5.384 5.583 14.605 0.2565 -0.7991 1.8877 +54023TIP3 OH272131 9.508 2.385 8.361 0.0583 0.4519 -0.2654 +54023TIP3 H172132 9.495 2.290 8.367 0.9551 0.3563 0.3253 +54023TIP3 H272133 9.420 2.420 8.345 -0.1630 -0.5316 -1.3309 +54024TIP3 OH272134 4.874 5.932 11.519 -0.2154 -0.3343 -0.0410 +54024TIP3 H172135 4.926 5.857 11.549 1.4465 1.3899 1.7264 +54024TIP3 H272136 4.863 5.918 11.425 -1.0896 -3.4002 0.4098 +54025TIP3 OH272137 0.614 2.546 13.610 -0.1302 -0.0056 0.1164 +54025TIP3 H172138 0.682 2.567 13.674 1.1359 1.4091 -1.6208 +54025TIP3 H272139 0.659 2.542 13.526 -2.3923 2.6814 -1.3757 +54026TIP3 OH272140 7.303 8.151 11.905 0.5710 0.3634 0.2221 +54026TIP3 H172141 7.397 8.154 11.922 0.9799 0.8687 -1.8621 +54026TIP3 H272142 7.288 8.217 11.837 -0.7110 -1.8842 -1.8503 +54027TIP3 OH272143 3.461 6.416 15.007 0.2309 -0.0750 -0.2571 +54027TIP3 H172144 3.425 6.481 14.946 -1.6567 0.3054 1.1482 +54027TIP3 H272145 3.411 6.336 14.988 -0.8924 0.2382 1.1886 +54028TIP3 OH272146 4.680 10.593 10.013 0.5636 0.4233 -0.4928 +54028TIP3 H172147 4.740 10.643 10.068 -0.1806 -1.1874 1.9453 +54028TIP3 H272148 4.604 10.649 10.002 0.7947 0.8315 -0.0146 +54029TIP3 OH272149 0.371 6.836 12.245 -0.1511 -0.1078 -0.1040 +54029TIP3 H172150 0.389 6.779 12.320 -1.8272 -2.5002 -1.3670 +54029TIP3 H272151 0.441 6.816 12.182 -1.1444 -1.4525 -0.8430 +54030TIP3 OH272152 7.050 7.116 13.359 0.0579 -0.1296 0.7834 +54030TIP3 H172153 6.965 7.109 13.402 -1.4488 -1.4309 -2.1340 +54030TIP3 H272154 7.054 7.207 13.327 -1.2929 -0.6160 -0.9137 +54031TIP3 OH272155 7.212 0.155 12.964 -0.3681 -0.1235 0.2887 +54031TIP3 H172156 7.140 0.178 13.022 0.1143 -1.1683 1.3499 +54031TIP3 H272157 7.223 0.061 12.975 0.3761 -0.1847 -0.7761 +54032TIP3 OH272158 2.047 3.942 11.628 0.3315 -0.0122 -0.3120 +54032TIP3 H172159 1.972 3.894 11.664 -0.5095 0.4439 -1.4069 +54032TIP3 H272160 2.122 3.886 11.647 -0.1277 -0.0769 1.5984 +54033TIP3 OH272161 9.010 2.029 11.413 0.1626 -0.4760 -0.1158 +54033TIP3 H172162 8.995 2.119 11.443 -0.1664 -0.9203 1.1092 +54033TIP3 H272163 8.922 1.997 11.391 0.3078 -0.4250 -0.7933 +54034TIP3 OH272164 2.633 2.364 14.368 -0.0740 0.2977 -0.4365 +54034TIP3 H172165 2.586 2.282 14.351 0.6937 -0.0685 -0.8386 +54034TIP3 H272166 2.724 2.337 14.385 0.1307 1.0439 -0.2862 +54035TIP3 OH272167 2.356 8.747 13.881 -0.1338 0.2663 0.0316 +54035TIP3 H172168 2.369 8.670 13.826 0.1227 -0.0748 0.5656 +54035TIP3 H272169 2.309 8.808 13.825 -0.0558 -0.1545 -0.5023 +54036TIP3 OH272170 4.298 5.118 14.822 0.1695 -0.2555 0.5518 +54036TIP3 H172171 4.310 5.028 14.793 -0.8843 -0.2631 0.1265 +54036TIP3 H272172 4.385 5.158 14.811 0.1285 -0.6030 -1.4136 +54037TIP3 OH272173 0.868 0.538 11.474 0.5290 0.0252 0.2731 +54037TIP3 H172174 0.893 0.627 11.500 -1.0204 0.8575 -0.9159 +54037TIP3 H272175 0.819 0.550 11.392 -0.5260 -1.8407 0.5832 +54038TIP3 OH272176 3.386 6.363 9.699 0.3412 0.6573 -0.2639 +54038TIP3 H172177 3.319 6.315 9.748 0.0833 0.8435 -0.4291 +54038TIP3 H272178 3.464 6.308 9.704 -0.1266 -0.1010 -0.9947 +54039TIP3 OH272179 10.517 8.210 12.411 0.0437 0.1592 0.0853 +54039TIP3 H172180 10.466 8.281 12.450 -0.8365 -1.2893 1.6735 +54039TIP3 H272181 10.590 8.255 12.367 0.4271 1.9717 2.3835 +54040TIP3 OH272182 9.580 2.181 10.711 -0.0454 -0.9419 0.6082 +54040TIP3 H172183 9.651 2.159 10.770 -0.0546 -0.0656 0.9656 +54040TIP3 H272184 9.544 2.097 10.682 2.8044 -1.5316 -1.6463 +54041TIP3 OH272185 6.278 6.197 15.854 0.3890 -0.4851 -0.0681 +54041TIP3 H172186 6.333 6.232 15.784 0.2581 1.9812 0.9397 +54041TIP3 H272187 6.195 6.243 15.844 0.1606 -0.5646 1.2893 +54042TIP3 OH272188 3.234 3.269 14.016 -0.8168 -0.1998 -0.2930 +54042TIP3 H172189 3.170 3.330 14.053 0.6952 0.8847 0.6662 +54042TIP3 H272190 3.185 3.188 14.002 -2.3100 0.4855 0.6948 +54043TIP3 OH272191 4.076 4.835 10.290 -0.2975 0.1263 0.1088 +54043TIP3 H172192 4.045 4.800 10.374 -0.6710 1.7810 0.6857 +54043TIP3 H272193 4.164 4.866 10.307 -1.5077 3.4966 0.8385 +54044TIP3 OH272194 9.991 0.339 11.926 0.1434 -0.1500 0.4318 +54044TIP3 H172195 10.070 0.304 11.966 -0.6385 1.3044 3.5576 +54044TIP3 H272196 10.022 0.387 11.849 2.1673 -0.4638 1.0076 +54045TIP3 OH272197 5.745 7.923 14.805 -0.3306 -0.4759 -0.2188 +54045TIP3 H172198 5.677 7.885 14.861 0.2570 -2.4565 -0.7517 +54045TIP3 H272199 5.697 7.962 14.732 -0.9482 -0.8936 -0.0439 +54046TIP3 OH272200 10.248 6.587 8.744 0.1497 -0.0435 0.1004 +54046TIP3 H172201 10.257 6.681 8.757 0.5604 -0.1612 0.7135 +54046TIP3 H272202 10.287 6.548 8.822 -2.2579 -0.6838 1.0719 +54047TIP3 OH272203 2.321 5.778 12.747 -0.0719 -0.2572 -0.0322 +54047TIP3 H172204 2.319 5.856 12.802 1.0538 0.9496 -1.6331 +54047TIP3 H272205 2.236 5.777 12.704 -0.6649 -0.7853 1.1006 +54048TIP3 OH272206 8.314 4.659 9.811 -0.1372 -0.3030 -0.8161 +54048TIP3 H172207 8.278 4.735 9.856 1.0388 -0.3849 0.3099 +54048TIP3 H272208 8.345 4.601 9.881 0.5299 -1.0488 -1.6965 +54049TIP3 OH272209 4.573 10.730 8.029 0.3695 -0.2329 0.1145 +54049TIP3 H172210 4.644 10.679 7.990 0.8807 0.3425 0.2558 +54049TIP3 H272211 4.502 10.725 7.966 0.5682 -0.7450 -0.0764 +54050TIP3 OH272212 6.198 6.080 15.548 -0.1810 0.8463 0.0547 +54050TIP3 H172213 6.185 6.111 15.458 0.3909 2.3118 0.4513 +54050TIP3 H272214 6.292 6.065 15.555 0.0209 2.3691 0.8915 +54051TIP3 OH272215 10.096 1.795 15.416 -0.3457 -0.0791 0.1747 +54051TIP3 H172216 10.006 1.823 15.399 -0.5775 -0.3371 0.9599 +54051TIP3 H272217 10.149 1.850 15.359 -0.9905 0.1499 -0.2162 +54052TIP3 OH272218 5.789 9.089 8.258 1.0301 0.1794 -0.0327 +54052TIP3 H172219 5.727 9.017 8.250 0.2214 0.9284 -0.7512 +54052TIP3 H272220 5.805 9.097 8.352 -0.8402 0.6787 0.2778 +54053TIP3 OH272221 7.247 9.486 10.228 0.0096 0.2074 0.0019 +54053TIP3 H172222 7.225 9.394 10.215 -3.4223 0.7912 0.6173 +54053TIP3 H272223 7.245 9.498 10.323 -1.1892 1.1839 -0.1146 +54054TIP3 OH272224 7.672 0.551 10.439 -0.2443 -0.3120 0.2919 +54054TIP3 H172225 7.626 0.632 10.462 -0.9779 -0.9779 1.2645 +54054TIP3 H272226 7.609 0.501 10.388 0.2577 -0.2254 -0.4299 +54055TIP3 OH272227 9.586 7.177 7.484 0.2396 0.8339 0.3487 +54055TIP3 H172228 9.582 7.109 7.551 2.5431 1.0654 0.8019 +54055TIP3 H272229 9.587 7.129 7.401 -1.1471 0.4871 0.5112 +54056TIP3 OH272230 6.154 10.132 12.642 0.3576 -0.4828 -0.3433 +54056TIP3 H172231 6.106 10.214 12.643 -0.0446 -0.6964 1.3336 +54056TIP3 H272232 6.087 10.065 12.631 0.5442 -0.6404 -0.5249 +54057TIP3 OH272233 8.609 2.083 9.596 0.0249 -0.3947 0.3231 +54057TIP3 H172234 8.550 2.133 9.652 0.5066 0.7291 -0.1366 +54057TIP3 H272235 8.657 2.026 9.657 -1.9538 -1.8170 0.6234 +54058TIP3 OH272236 6.295 11.065 12.682 -0.1168 0.2096 -0.2796 +54058TIP3 H172237 6.365 11.112 12.729 0.2548 -0.5984 -0.0046 +54058TIP3 H272238 6.299 11.100 12.593 0.7529 0.0611 -0.3108 +54059TIP3 OH272239 0.363 0.533 12.428 -0.3391 0.1952 0.6466 +54059TIP3 H172240 0.272 0.511 12.407 -0.4355 0.9186 0.2431 +54059TIP3 H272241 0.407 0.449 12.439 -0.6824 -0.1944 -0.7802 +54060TIP3 OH272242 6.539 7.727 10.323 -0.3409 -0.1363 0.5346 +54060TIP3 H172243 6.606 7.796 10.320 -0.4667 -0.0212 0.2771 +54060TIP3 H272244 6.567 7.669 10.394 -1.6268 1.6129 2.6205 +54061TIP3 OH272245 9.078 4.245 8.233 -0.4536 -0.1314 0.4096 +54061TIP3 H172246 9.035 4.263 8.149 -1.7391 -0.6547 0.9290 +54061TIP3 H272247 9.036 4.305 8.295 0.5743 0.3361 0.6693 +54062TIP3 OH272248 5.959 7.591 14.501 -0.1890 -0.3532 0.4661 +54062TIP3 H172249 5.957 7.514 14.558 1.9455 0.4683 1.7869 +54062TIP3 H272250 5.954 7.666 14.560 0.9846 0.5306 -0.4879 +54063TIP3 OH272251 11.124 8.424 10.759 0.1319 -0.2018 0.5817 +54063TIP3 H172252 11.081 8.461 10.836 0.1318 1.1058 -0.0202 +54063TIP3 H272253 11.136 8.332 10.780 -1.0065 -0.1319 1.6346 +54064TIP3 OH272254 9.204 8.440 14.482 -0.6193 -0.0027 0.3720 +54064TIP3 H172255 9.116 8.438 14.520 -1.3086 -0.0138 -1.1335 +54064TIP3 H272256 9.204 8.368 14.419 0.7067 -0.4225 0.8112 +54065TIP3 OH272257 2.967 6.918 9.774 0.1520 0.3936 0.8757 +54065TIP3 H172258 2.917 6.971 9.711 -1.5289 -0.7041 1.2080 +54065TIP3 H272259 2.954 6.962 9.858 -1.6499 -0.7049 1.2388 +54066TIP3 OH272260 5.837 6.253 11.787 0.2257 -0.0761 -0.4045 +54066TIP3 H172261 5.904 6.273 11.852 0.2853 2.0275 -1.0575 +54066TIP3 H272262 5.783 6.185 11.828 1.2297 0.0335 1.1579 +54067TIP3 OH272263 7.954 2.949 14.718 0.4715 -0.0401 -0.3135 +54067TIP3 H172264 8.030 2.892 14.727 -0.9391 -2.0249 -0.2094 +54067TIP3 H272265 7.982 3.033 14.753 2.0278 -1.2579 1.5636 +54068TIP3 OH272266 4.133 11.473 10.359 -0.2720 0.2708 0.0946 +54068TIP3 H172267 4.067 11.526 10.313 -0.5743 0.3513 0.6093 +54068TIP3 H272268 4.175 11.422 10.291 -2.1657 -1.2026 -0.0417 +54069TIP3 OH272269 10.903 7.750 13.663 0.0703 0.0379 0.4447 +54069TIP3 H172270 10.851 7.800 13.599 1.1828 0.4025 -0.1946 +54069TIP3 H272271 10.854 7.669 13.675 0.0402 -0.2233 -1.2057 +54070TIP3 OH272272 9.682 0.783 10.795 -0.0363 -0.3922 0.4211 +54070TIP3 H172273 9.704 0.795 10.887 -0.1938 2.2622 0.1995 +54070TIP3 H272274 9.586 0.777 10.793 -0.0521 -0.1710 0.4347 +54071TIP3 OH272275 9.933 10.809 11.133 -0.0695 0.6868 0.3268 +54071TIP3 H172276 9.935 10.889 11.185 -0.0504 0.1357 1.1844 +54071TIP3 H272277 9.970 10.835 11.048 -2.0073 2.0868 -0.1503 +54072TIP3 OH272278 9.042 9.560 11.120 0.8254 0.7473 0.0302 +54072TIP3 H172279 9.097 9.485 11.137 -0.6790 -0.7626 -1.3331 +54072TIP3 H272280 9.044 9.571 11.025 -2.2316 -0.3018 -0.2845 +54073TIP3 OH272281 6.470 5.558 12.968 0.5534 0.1459 0.2435 +54073TIP3 H172282 6.381 5.524 12.979 -0.2412 1.8025 -0.7010 +54073TIP3 H272283 6.462 5.652 12.983 1.9587 0.4663 -0.7891 +54074TIP3 OH272284 3.727 1.284 15.282 -0.2808 0.5976 0.4291 +54074TIP3 H172285 3.745 1.313 15.192 0.6248 3.2176 1.3780 +54074TIP3 H272286 3.811 1.251 15.313 -0.4332 0.3286 0.5629 +54075TIP3 OH272287 7.005 8.480 13.985 0.7941 0.1046 0.4236 +54075TIP3 H172288 7.048 8.553 13.941 1.4435 -1.1535 -1.1383 +54075TIP3 H272289 6.927 8.519 14.025 0.4382 1.4464 -1.4134 +54076TIP3 OH272290 7.786 6.924 12.310 -0.0807 -0.1043 0.1456 +54076TIP3 H172291 7.802 6.831 12.327 1.6416 0.4207 1.7420 +54076TIP3 H272292 7.835 6.970 12.379 -0.9953 1.9923 -0.5178 +54077TIP3 OH272293 3.163 10.136 9.099 0.1699 -0.4525 0.3495 +54077TIP3 H172294 3.217 10.067 9.062 1.0065 -1.5278 3.2713 +54077TIP3 H272295 3.092 10.090 9.143 -0.6137 0.7076 0.3437 +54078TIP3 OH272296 3.879 8.828 8.381 0.5703 0.7784 0.2228 +54078TIP3 H172297 3.939 8.762 8.416 -0.5662 -0.1084 0.5512 +54078TIP3 H272298 3.863 8.888 8.453 1.2551 1.1785 0.0537 +54079TIP3 OH272299 5.441 6.808 10.405 -0.0054 0.0542 -0.5432 +54079TIP3 H172300 5.404 6.819 10.317 -0.4351 -0.4549 -0.4337 +54079TIP3 H272301 5.366 6.783 10.460 -0.0555 1.9034 0.3108 +54080TIP3 OH272302 5.402 10.785 7.702 0.3591 -0.2390 -0.1217 +54080TIP3 H172303 5.415 10.713 7.640 1.2129 1.4204 -1.9580 +54080TIP3 H272304 5.335 10.840 7.661 0.0449 0.2847 1.0441 +54081TIP3 OH272305 8.171 8.782 7.835 -0.3551 0.1719 -0.2806 +54081TIP3 H172306 8.235 8.744 7.775 -0.3556 -0.0254 -0.1559 +54081TIP3 H272307 8.214 8.859 7.872 -0.5119 0.5447 -0.8630 +54082TIP3 OH272308 7.694 7.207 12.334 -0.1215 0.1133 -0.1068 +54082TIP3 H172309 7.620 7.189 12.391 0.3057 0.6478 0.6532 +54082TIP3 H272310 7.708 7.127 12.285 0.2919 -0.8241 1.4804 +54083TIP3 OH272311 9.249 5.281 9.545 -0.2333 -0.3711 -0.2642 +54083TIP3 H172312 9.162 5.306 9.513 0.1583 -0.0962 -1.1328 +54083TIP3 H272313 9.257 5.327 9.629 -0.7964 -0.1516 -0.3218 +54084TIP3 OH272314 5.958 7.856 8.362 0.2866 -0.2785 0.1834 +54084TIP3 H172315 5.950 7.904 8.280 -1.2606 -0.5658 0.1333 +54084TIP3 H272316 5.931 7.919 8.429 0.9754 -0.2286 0.4254 +54085TIP3 OH272317 0.900 6.156 12.600 -0.8611 0.2627 -0.5866 +54085TIP3 H172318 0.947 6.208 12.665 1.7065 -1.7645 -0.6524 +54085TIP3 H272319 0.900 6.210 12.521 -0.1327 1.0261 -0.0768 +54086TIP3 OH272320 5.585 10.007 10.262 0.1931 0.3787 -0.3233 +54086TIP3 H172321 5.531 10.056 10.324 -1.5134 -2.7403 0.8969 +54086TIP3 H272322 5.540 10.020 10.178 0.1204 1.3197 -0.1548 +54087TIP3 OH272323 3.423 9.876 12.277 0.0163 0.3104 -0.0453 +54087TIP3 H172324 3.448 9.930 12.352 0.0590 -0.2430 0.3460 +54087TIP3 H272325 3.358 9.928 12.230 0.0487 0.6969 0.3343 +54088TIP3 OH272326 11.046 5.298 13.724 0.0909 0.1480 -0.4657 +54088TIP3 H172327 11.013 5.241 13.794 2.1856 -0.7803 -0.1678 +54088TIP3 H272328 10.967 5.333 13.683 -1.2231 -0.5566 1.3146 +54089TIP3 OH272329 5.462 6.326 11.986 0.6419 -0.3933 -0.1394 +54089TIP3 H172330 5.442 6.404 11.934 -0.4631 -0.1698 0.5914 +54089TIP3 H272331 5.553 6.339 12.013 0.7891 0.1553 -0.8583 +54090TIP3 OH272332 10.222 7.798 13.665 -0.2509 -0.1884 -0.1538 +54090TIP3 H172333 10.296 7.805 13.725 -0.8077 -0.5331 0.5951 +54090TIP3 H272334 10.152 7.847 13.708 -0.7943 -0.8216 -0.2886 +54091TIP3 OH272335 8.559 9.637 11.152 -0.2339 0.3301 -0.2372 +54091TIP3 H172336 8.495 9.679 11.095 1.3725 0.4398 -2.0618 +54091TIP3 H272337 8.642 9.676 11.127 0.7962 -1.1558 0.7235 +54092TIP3 OH272338 3.334 3.265 8.413 -0.3999 0.3195 -0.3350 +54092TIP3 H172339 3.316 3.260 8.507 1.4920 2.7977 0.2693 +54092TIP3 H272340 3.411 3.323 8.406 1.4834 -2.2028 -3.2091 +54093TIP3 OH272341 5.148 0.869 7.702 0.4374 -0.1458 0.1161 +54093TIP3 H172342 5.103 0.917 7.632 -1.4583 -2.6317 -0.5164 +54093TIP3 H272343 5.113 0.907 7.783 0.9628 1.2302 -0.2630 +54094TIP3 OH272344 6.281 7.080 13.775 0.5721 -0.0586 0.4617 +54094TIP3 H172345 6.299 7.005 13.831 0.3182 -0.9036 -0.5655 +54094TIP3 H272346 6.365 7.098 13.732 0.0525 -1.4286 -1.2492 +54095TIP3 OH272347 2.394 4.101 11.478 0.1680 -0.3604 0.5121 +54095TIP3 H172348 2.356 4.168 11.422 0.5353 -1.0118 -0.5406 +54095TIP3 H272349 2.484 4.090 11.446 0.7200 -0.0394 1.8748 +54096TIP3 OH272350 6.420 0.976 15.303 0.0043 -0.6297 0.3379 +54096TIP3 H172351 6.453 1.039 15.239 0.1264 -0.8374 0.1927 +54096TIP3 H272352 6.473 0.993 15.381 0.0927 -0.6039 0.2740 +54097TIP3 OH272353 1.875 6.809 14.372 -0.0689 -0.0179 0.3343 +54097TIP3 H172354 1.894 6.740 14.309 1.6460 2.2518 -1.8326 +54097TIP3 H272355 1.938 6.796 14.443 0.7356 -0.2689 -0.4154 +54098TIP3 OH272356 3.005 4.861 7.949 -0.5400 0.4300 -0.0874 +54098TIP3 H172357 2.964 4.914 7.881 0.6778 1.8560 0.2577 +54098TIP3 H272358 3.096 4.889 7.951 -0.9911 2.2788 3.7581 +54099TIP3 OH272359 6.182 5.442 13.644 0.1733 -0.0793 -0.1927 +54099TIP3 H172360 6.175 5.385 13.567 1.4185 -1.6873 0.8072 +54099TIP3 H272361 6.269 5.482 13.637 0.7452 -1.0747 0.8790 +54100TIP3 OH272362 11.337 6.404 10.510 0.0441 0.0227 0.1662 +54100TIP3 H172363 11.245 6.404 10.537 0.0415 -1.5638 0.2386 +54100TIP3 H272364 11.361 6.496 10.508 -1.4115 0.4393 0.6214 +54101TIP3 OH272365 3.125 7.594 15.220 0.2608 0.5845 0.0632 +54101TIP3 H172366 3.071 7.631 15.150 -0.3110 0.7964 0.6012 +54101TIP3 H272367 3.097 7.503 15.225 2.2089 -0.1756 -1.7754 +54102TIP3 OH272368 4.931 8.232 14.566 -0.4095 -0.4685 0.4892 +54102TIP3 H172369 4.940 8.175 14.490 -0.8421 -0.8003 0.6838 +54102TIP3 H272370 4.888 8.178 14.632 -2.3765 0.5419 0.1266 +54103TIP3 OH272371 11.437 1.393 11.418 0.1169 -0.1500 0.0246 +54103TIP3 H172372 11.483 1.310 11.430 -0.2496 -0.6514 -1.7751 +54103TIP3 H272373 11.345 1.371 11.429 0.0415 0.0946 -0.1277 +54104TIP3 OH272374 9.601 5.835 10.752 -0.0468 0.0439 -0.1803 +54104TIP3 H172375 9.548 5.861 10.677 1.8398 0.2767 -1.5181 +54104TIP3 H272376 9.612 5.741 10.743 -1.9837 -0.3748 1.3345 +54105TIP3 OH272377 1.794 0.954 14.817 0.7684 0.1991 -0.1819 +54105TIP3 H172378 1.769 0.941 14.726 -0.9606 3.3910 -0.2851 +54105TIP3 H272379 1.711 0.962 14.864 1.6022 -1.6431 1.8149 +54106TIP3 OH272380 11.049 7.699 8.747 0.2913 -0.1007 -0.1141 +54106TIP3 H172381 11.128 7.652 8.721 0.0619 -0.3672 -0.3435 +54106TIP3 H272382 11.029 7.757 8.674 2.3413 2.7475 1.4038 +54107TIP3 OH272383 5.318 8.221 13.780 -0.6218 0.4046 -1.0484 +54107TIP3 H172384 5.394 8.232 13.723 -0.1126 -1.5718 -0.8148 +54107TIP3 H272385 5.292 8.130 13.769 -1.5205 0.4081 0.6472 +54108TIP3 OH272386 5.982 9.874 14.058 0.3631 0.0466 -0.2678 +54108TIP3 H172387 6.071 9.881 14.022 0.7790 -0.3460 0.6683 +54108TIP3 H272388 5.942 9.959 14.040 1.1342 0.4381 -0.1591 +54109TIP3 OH272389 5.303 3.065 13.656 -0.3503 -0.0392 -0.1279 +54109TIP3 H172390 5.320 3.149 13.698 -2.0726 1.3267 -1.9585 +54109TIP3 H272391 5.223 3.032 13.698 1.1521 -1.6122 1.6696 +54110TIP3 OH272392 8.787 0.026 10.467 -0.5121 0.2491 -0.2445 +54110TIP3 H172393 8.779 0.047 10.560 0.0677 0.4036 -0.2271 +54110TIP3 H272394 8.699 0.041 10.431 -0.7602 0.0961 0.2932 +54111TIP3 OH272395 2.964 4.223 8.944 0.0362 0.8764 0.3175 +54111TIP3 H172396 2.906 4.149 8.930 0.6132 0.6402 -0.9903 +54111TIP3 H272397 3.049 4.194 8.910 1.0125 1.1390 2.3475 +54112TIP3 OH272398 3.724 9.510 9.704 0.2824 0.3126 -0.1279 +54112TIP3 H172399 3.697 9.537 9.792 0.2335 -0.9917 0.2829 +54112TIP3 H272400 3.816 9.486 9.714 -0.1338 -1.3426 -0.0517 +54113TIP3 OH272401 8.234 0.409 8.270 0.0462 0.1258 0.6098 +54113TIP3 H172402 8.220 0.346 8.199 -2.1954 0.0890 1.0209 +54113TIP3 H272403 8.209 0.362 8.349 1.8569 0.3999 1.4014 +54114TIP3 OH272404 8.005 1.177 14.278 0.0207 -0.7097 -0.4016 +54114TIP3 H172405 7.991 1.165 14.184 0.2973 -1.8089 -0.3201 +54114TIP3 H272406 8.004 1.088 14.314 -1.0769 -0.2575 0.7914 +54115TIP3 OH272407 1.802 0.154 8.669 -0.0395 -0.5711 0.5941 +54115TIP3 H172408 1.825 0.235 8.622 1.3681 -1.2278 0.1236 +54115TIP3 H272409 1.784 0.183 8.759 0.4624 0.2592 0.4366 +54116TIP3 OH272410 5.658 8.172 14.067 0.0987 0.8400 -0.5876 +54116TIP3 H172411 5.684 8.264 14.058 -0.1723 1.2262 1.8388 +54116TIP3 H272412 5.624 8.166 14.156 0.8081 -1.7859 -0.4188 +54117TIP3 OH272413 11.037 2.819 8.395 0.2819 -0.0862 -0.3072 +54117TIP3 H172414 11.048 2.828 8.490 1.5044 -0.0625 -0.4312 +54117TIP3 H272415 11.093 2.745 8.372 -2.4243 -2.1952 -0.5988 +54118TIP3 OH272416 2.700 6.494 11.479 -0.3532 0.1033 -0.2005 +54118TIP3 H172417 2.629 6.481 11.542 -2.7324 -0.5440 -2.8120 +54118TIP3 H272418 2.715 6.588 11.479 0.8082 -0.0010 2.3369 +54119TIP3 OH272419 4.067 2.839 12.104 0.4471 -0.1379 0.3305 +54119TIP3 H172420 4.118 2.860 12.027 0.4043 -1.2024 -0.0110 +54119TIP3 H272421 4.119 2.871 12.178 0.8567 0.1799 -0.0978 +54120TIP3 OH272422 3.323 1.373 12.906 -0.1286 0.2184 -0.0873 +54120TIP3 H172423 3.303 1.282 12.885 -0.3280 0.5901 -1.6044 +54120TIP3 H272424 3.247 1.403 12.956 -0.0749 -0.4319 0.3934 +54121TIP3 OH272425 5.536 1.749 11.178 0.2552 0.2655 0.2766 +54121TIP3 H172426 5.447 1.716 11.167 0.6217 -0.3369 -1.1291 +54121TIP3 H272427 5.528 1.843 11.160 -0.3039 0.4713 1.4866 +54122TIP3 OH272428 3.677 3.525 9.078 0.1465 -0.1221 0.0343 +54122TIP3 H172429 3.725 3.608 9.083 -0.8351 0.3967 1.3696 +54122TIP3 H272430 3.711 3.483 8.999 1.6603 0.9199 0.0775 +54123TIP3 OH272431 5.906 1.863 11.993 -0.5162 0.2007 0.4119 +54123TIP3 H172432 5.834 1.852 11.932 -1.1762 -1.0959 1.3724 +54123TIP3 H272433 5.956 1.781 11.987 0.2000 0.6088 0.6226 +54124TIP3 OH272434 0.860 1.014 9.415 -0.1685 -0.0464 -0.2952 +54124TIP3 H172435 0.902 1.042 9.496 -1.6115 -0.6134 0.7020 +54124TIP3 H272436 0.787 1.075 9.402 -0.6984 -0.6911 -0.4656 +54125TIP3 OH272437 0.328 0.206 12.155 0.2447 -0.6111 -0.7330 +54125TIP3 H172438 0.404 0.263 12.144 0.9878 -1.7055 -1.5085 +54125TIP3 H272439 0.343 0.134 12.093 -0.0058 -2.3313 1.0997 +54126TIP3 OH272440 9.872 5.535 11.313 0.1296 -0.0240 -0.9087 +54126TIP3 H172441 9.818 5.523 11.391 0.8798 0.1958 -0.3479 +54126TIP3 H272442 9.877 5.630 11.302 0.3588 -0.0457 -0.9949 +54127TIP3 OH272443 1.780 1.766 13.801 -0.2355 0.2985 0.5450 +54127TIP3 H172444 1.832 1.723 13.869 0.7442 0.5168 -0.0350 +54127TIP3 H272445 1.840 1.830 13.762 -0.6699 -0.0296 -0.7226 +54128TIP3 OH272446 1.110 6.734 12.006 -0.2722 0.4944 0.4038 +54128TIP3 H172447 1.106 6.723 12.101 0.1915 1.0736 0.4978 +54128TIP3 H272448 1.193 6.781 11.991 -0.4824 0.6622 -0.2557 +54129TIP3 OH272449 3.655 3.303 14.176 -0.1109 -0.2015 0.0806 +54129TIP3 H172450 3.750 3.304 14.192 0.1330 -0.6778 -1.2509 +54129TIP3 H272451 3.627 3.393 14.196 0.3571 -0.4087 1.8602 +54130TIP3 OH272452 10.727 4.175 12.923 0.2730 0.6635 0.2382 +54130TIP3 H172453 10.674 4.135 12.854 1.7070 -0.3913 -0.3070 +54130TIP3 H272454 10.752 4.260 12.888 0.2871 0.4891 -0.1757 +54131TIP3 OH272455 0.972 10.648 11.622 -0.4647 0.4605 -0.3906 +54131TIP3 H172456 0.996 10.727 11.573 -0.0037 0.8949 0.5049 +54131TIP3 H272457 0.991 10.670 11.713 -2.0984 -0.0238 0.0974 +54132TIP3 OH272458 0.648 3.128 14.802 -0.5755 0.0079 -0.4692 +54132TIP3 H172459 0.611 3.146 14.716 -2.0642 -2.2197 -0.3863 +54132TIP3 H272460 0.669 3.034 14.800 0.4099 0.1400 1.2207 +54133TIP3 OH272461 1.785 9.036 11.895 -0.1386 0.8782 -0.3118 +54133TIP3 H172462 1.759 8.994 11.814 -0.9937 -0.6075 0.6944 +54133TIP3 H272463 1.847 9.104 11.868 -1.9317 1.8207 -2.3904 +54134TIP3 OH272464 7.563 9.432 11.314 -0.7463 -0.0729 -0.4381 +54134TIP3 H172465 7.577 9.400 11.225 0.4899 -0.6664 -0.0398 +54134TIP3 H272466 7.615 9.512 11.320 1.9907 -1.8200 0.7701 +54135TIP3 OH272467 4.501 5.678 8.638 -0.3625 -0.3373 0.2115 +54135TIP3 H172468 4.435 5.726 8.688 0.2989 1.2422 -0.3759 +54135TIP3 H272469 4.465 5.671 8.550 -0.6380 -1.3179 0.3919 +54136TIP3 OH272470 1.614 4.688 10.493 -0.2362 -0.0241 -0.4651 +54136TIP3 H172471 1.524 4.710 10.470 -0.7593 0.2683 1.6434 +54136TIP3 H272472 1.617 4.592 10.490 -0.4506 -0.0172 -1.0522 +54137TIP3 OH272473 8.122 5.909 13.316 -0.8690 0.1276 -0.1392 +54137TIP3 H172474 8.061 5.844 13.281 0.0991 -1.7843 1.5163 +54137TIP3 H272475 8.073 5.991 13.314 -3.2527 -1.1880 0.4357 +54138TIP3 OH272476 0.719 2.445 9.067 -0.7406 0.3085 0.6518 +54138TIP3 H172477 0.758 2.518 9.116 0.5144 0.5099 -0.5638 +54138TIP3 H272478 0.695 2.381 9.133 2.3000 -0.1033 1.5099 +54139TIP3 OH272479 3.934 3.643 9.744 -0.6665 -0.4829 -0.7329 +54139TIP3 H172480 3.981 3.651 9.661 1.8122 1.5029 0.7313 +54139TIP3 H272481 3.865 3.709 9.738 0.2869 0.5363 -0.7638 +54140TIP3 OH272482 7.343 5.641 8.589 -0.9457 -0.0982 -0.2180 +54140TIP3 H172483 7.254 5.675 8.580 -1.8407 -1.9327 1.0908 +54140TIP3 H272484 7.358 5.592 8.508 -1.8254 -1.2307 0.2839 +54141TIP3 OH272485 2.758 9.339 15.211 -0.4527 0.0659 0.1902 +54141TIP3 H172486 2.811 9.278 15.160 -2.1497 -0.6099 -0.8425 +54141TIP3 H272487 2.790 9.425 15.185 -0.6050 -0.2975 -1.2570 +54142TIP3 OH272488 9.001 0.722 7.923 -0.3767 -0.2848 0.1879 +54142TIP3 H172489 9.010 0.707 7.829 -1.3785 -1.4213 0.2518 +54142TIP3 H272490 8.971 0.637 7.958 0.3486 0.0066 1.5823 +54143TIP3 OH272491 0.532 2.279 8.072 -0.1378 0.0187 -0.2285 +54143TIP3 H172492 0.467 2.316 8.012 0.5766 0.7879 -0.5539 +54143TIP3 H272493 0.485 2.271 8.155 -0.6685 0.5045 -0.4690 +54144TIP3 OH272494 0.570 6.056 13.213 0.5542 0.4318 -0.0260 +54144TIP3 H172495 0.489 6.074 13.260 0.7265 -0.6847 0.7353 +54144TIP3 H272496 0.545 5.997 13.143 0.4549 1.3624 -0.7904 +54145TIP3 OH272497 5.209 4.470 8.166 -0.4879 0.6155 -0.5034 +54145TIP3 H172498 5.304 4.474 8.151 -0.5059 0.1803 -0.7370 +54145TIP3 H272499 5.200 4.429 8.252 -0.4179 2.2021 0.3050 +54146TIP3 OH272500 0.418 3.439 13.251 0.4056 0.4385 0.2209 +54146TIP3 H172501 0.491 3.463 13.309 -0.5200 -0.9274 2.0779 +54146TIP3 H272502 0.460 3.396 13.177 1.7186 3.2363 -0.8044 +54147TIP3 OH272503 6.951 2.169 13.696 -0.4791 -0.2268 0.0571 +54147TIP3 H172504 6.994 2.146 13.614 0.3149 1.4756 -0.0413 +54147TIP3 H272505 6.953 2.088 13.747 1.0414 -0.7269 -0.7227 +54148TIP3 OH272506 5.698 6.824 15.689 -0.3794 -0.1823 -0.1198 +54148TIP3 H172507 5.623 6.854 15.740 -1.2817 -1.6822 -0.5148 +54148TIP3 H272508 5.723 6.741 15.730 0.8340 0.1133 -0.2250 +54149TIP3 OH272509 9.118 0.127 8.612 0.1769 0.3209 0.1032 +54149TIP3 H172510 9.119 0.170 8.527 0.6885 -1.6741 -0.9678 +54149TIP3 H272511 9.060 0.181 8.666 1.0963 2.5095 -0.9905 +54150TIP3 OH272512 4.311 8.257 14.066 -0.1357 -0.2099 -0.5112 +54150TIP3 H172513 4.373 8.295 14.004 -1.1369 1.3428 -0.6201 +54150TIP3 H272514 4.358 8.184 14.106 2.2567 1.6413 0.3293 +54151TIP3 OH272515 1.810 5.113 11.079 0.3382 -0.0017 0.3274 +54151TIP3 H172516 1.802 5.053 11.153 -0.7242 -0.3844 -0.0772 +54151TIP3 H272517 1.756 5.189 11.104 2.1654 1.1161 1.1104 +54152TIP3 OH272518 2.871 0.302 10.489 0.3621 0.2019 0.0311 +54152TIP3 H172519 2.815 0.360 10.438 0.7790 -0.2620 -0.9721 +54152TIP3 H272520 2.888 0.228 10.431 -0.5758 -1.1985 1.4561 +54153TIP3 OH272521 10.150 5.941 10.359 0.8813 -0.0294 -0.2413 +54153TIP3 H172522 10.174 6.033 10.372 1.6796 -0.2732 0.0949 +54153TIP3 H272523 10.060 5.935 10.390 0.3921 0.8870 -1.3919 +54154TIP3 OH272524 9.774 5.825 7.706 -0.7056 -0.3984 0.3507 +54154TIP3 H172525 9.696 5.778 7.676 -0.9419 1.4737 -2.3951 +54154TIP3 H272526 9.751 5.918 7.697 1.9619 0.2330 -1.1486 +54155TIP3 OH272527 3.264 5.135 9.648 0.2474 0.4153 -0.4762 +54155TIP3 H172528 3.316 5.214 9.650 1.0373 -0.0514 -1.5230 +54155TIP3 H272529 3.326 5.065 9.627 -0.2183 -0.6882 1.5160 +54156TIP3 OH272530 3.318 4.015 13.158 -1.0763 0.2433 0.0801 +54156TIP3 H172531 3.322 3.922 13.181 1.4587 -0.6335 -3.2271 +54156TIP3 H272532 3.275 4.017 13.073 2.0555 1.5941 -1.6163 +54157TIP3 OH272533 6.956 5.122 14.770 -0.4543 0.1810 0.2500 +54157TIP3 H172534 6.923 5.101 14.683 -0.1160 1.9479 -0.3347 +54157TIP3 H272535 6.971 5.037 14.811 2.9011 -0.9131 -2.7225 +54158TIP3 OH272536 6.848 4.479 11.332 -0.0674 -0.9811 0.3994 +54158TIP3 H172537 6.921 4.435 11.376 1.7365 -0.4704 -1.9085 +54158TIP3 H272538 6.849 4.446 11.243 -0.6549 1.3316 -0.5563 +54159TIP3 OH272539 8.221 3.261 12.951 -0.2575 -0.2791 -0.5933 +54159TIP3 H172540 8.281 3.211 13.007 0.4134 0.0487 -1.0065 +54159TIP3 H272541 8.220 3.212 12.868 0.4040 0.3850 -1.0011 +54160TIP3 OH272542 3.840 5.023 10.425 0.6920 -0.1430 0.4991 +54160TIP3 H172543 3.807 5.006 10.513 -0.5117 0.7349 0.2480 +54160TIP3 H272544 3.788 4.966 10.368 -0.5246 1.3101 0.0902 +54161TIP3 OH272545 3.286 8.298 11.168 -0.1317 -0.2988 0.3877 +54161TIP3 H172546 3.249 8.215 11.199 0.0050 -0.4762 0.0875 +54161TIP3 H272547 3.356 8.318 11.230 -1.4003 0.5903 1.5885 +54162TIP3 OH272548 6.246 6.403 13.970 -0.2360 0.5107 -0.2110 +54162TIP3 H172549 6.269 6.464 14.041 1.3223 -1.7612 1.3806 +54162TIP3 H272550 6.328 6.359 13.949 -0.9108 0.3151 -2.7221 +54163TIP3 OH272551 10.480 6.766 13.295 -0.0085 0.5574 0.3238 +54163TIP3 H172552 10.522 6.783 13.379 -0.2985 -0.3445 0.6601 +54163TIP3 H272553 10.502 6.842 13.241 0.4945 0.9622 1.0904 +54164TIP3 OH272554 4.183 8.258 8.860 -0.4688 -0.1462 0.0000 +54164TIP3 H172555 4.151 8.348 8.851 1.1935 0.5522 0.6732 +54164TIP3 H272556 4.107 8.203 8.842 -2.1202 1.4052 1.9035 +54165TIP3 OH272557 2.199 10.654 13.197 0.2454 -0.7145 -0.3703 +54165TIP3 H172558 2.263 10.600 13.242 0.0513 -0.3239 0.3957 +54165TIP3 H272559 2.249 10.700 13.130 1.6529 2.3680 2.4514 +54166TIP3 OH272560 11.416 3.024 12.365 0.0440 -0.1477 -0.0715 +54166TIP3 H172561 11.363 3.017 12.286 -0.7339 0.2374 0.4086 +54166TIP3 H272562 11.472 2.946 12.363 -0.7968 -0.7544 -0.3909 +54167TIP3 OH272563 4.439 10.281 14.076 -0.5795 -0.2078 0.2061 +54167TIP3 H172564 4.532 10.306 14.081 -0.5271 -0.1670 -0.7974 +54167TIP3 H272565 4.400 10.348 14.021 -1.2764 -0.0678 0.8580 +54168TIP3 OH272566 7.077 3.259 13.377 -0.5368 -0.4899 0.2917 +54168TIP3 H172567 7.076 3.286 13.285 -0.1168 -0.3310 0.3336 +54168TIP3 H272568 7.091 3.340 13.426 -4.5389 0.1162 0.7446 +54169TIP3 OH272569 5.854 10.134 12.999 -0.0832 -0.4118 0.0326 +54169TIP3 H172570 5.860 10.228 13.017 0.9325 -0.1921 -1.2621 +54169TIP3 H272571 5.942 10.101 13.020 -0.6001 -1.1888 1.0176 +54170TIP3 OH272572 3.838 3.622 10.081 -0.6737 -0.1843 0.9271 +54170TIP3 H172573 3.804 3.708 10.055 0.1335 0.4548 1.9057 +54170TIP3 H272574 3.838 3.624 10.177 2.0292 -0.1525 0.9936 +54171TIP3 OH272575 7.904 5.845 8.079 -0.1866 0.1428 -0.5103 +54171TIP3 H172576 7.822 5.799 8.099 -0.1792 0.3121 -0.0658 +54171TIP3 H272577 7.882 5.938 8.088 0.3830 0.1598 0.9701 +54172TIP3 OH272578 3.713 1.483 13.134 -0.1712 1.1075 0.6028 +54172TIP3 H172579 3.802 1.497 13.166 -0.0817 1.0270 0.3941 +54172TIP3 H272580 3.667 1.442 13.207 0.3882 -0.3126 0.1825 +54173TIP3 OH272581 7.460 11.542 12.947 0.4456 0.4782 -0.4547 +54173TIP3 H172582 7.455 11.637 12.953 -0.6493 0.4432 -0.6933 +54173TIP3 H272583 7.423 11.521 12.861 0.8764 -0.1490 -0.4914 +54174TIP3 OH272584 9.732 1.956 12.666 -0.1541 -0.1508 -0.3711 +54174TIP3 H172585 9.789 2.034 12.668 -0.7609 0.3546 -1.5388 +54174TIP3 H272586 9.649 1.986 12.701 -0.3086 -0.3423 -0.5714 +54175TIP3 OH272587 3.449 6.622 10.155 -0.0032 0.2294 0.6382 +54175TIP3 H172588 3.461 6.716 10.144 0.6779 -0.0669 -1.7701 +54175TIP3 H272589 3.538 6.586 10.154 -0.3041 -0.5462 -0.1260 +54176TIP3 OH272590 5.339 4.885 13.587 -0.4286 -0.1884 0.6947 +54176TIP3 H172591 5.335 4.972 13.625 -0.9234 0.3250 -0.4665 +54176TIP3 H272592 5.429 4.875 13.558 -0.6000 0.3751 -0.0873 +54177TIP3 OH272593 1.933 3.426 8.291 0.6308 0.0405 -0.0278 +54177TIP3 H172594 2.023 3.413 8.263 0.3355 0.2544 -1.1048 +54177TIP3 H272595 1.940 3.452 8.383 1.5915 -1.1130 0.2452 +54178TIP3 OH272596 7.891 4.697 9.180 -0.0881 0.0742 0.3159 +54178TIP3 H172597 7.915 4.697 9.273 0.9209 1.3331 0.0744 +54178TIP3 H272598 7.894 4.789 9.155 -0.0540 -0.2857 -1.0494 +54179TIP3 OH272599 7.173 3.752 9.665 -0.3813 -0.0956 -0.6472 +54179TIP3 H172600 7.220 3.669 9.657 0.8832 0.3200 1.7494 +54179TIP3 H272601 7.100 3.744 9.603 0.1451 -2.6612 -1.0375 +54180TIP3 OH272602 4.682 3.630 14.150 0.4925 0.3384 -0.6073 +54180TIP3 H172603 4.675 3.535 14.152 -1.0751 0.4238 0.3586 +54180TIP3 H272604 4.762 3.650 14.197 -0.4276 -0.4604 1.4334 +54181TIP3 OH272605 5.199 11.550 11.429 -0.8942 0.2652 0.5707 +54181TIP3 H172606 5.209 11.526 11.521 1.1530 -0.0028 0.3311 +54181TIP3 H272607 5.191 11.645 11.430 -0.0367 0.3406 0.9862 +54182TIP3 OH272608 9.002 9.307 11.843 0.7187 0.1353 -0.2433 +54182TIP3 H172609 8.943 9.243 11.881 0.1017 0.7158 -0.2053 +54182TIP3 H272610 9.087 9.262 11.838 0.6397 -0.1907 1.1247 +54183TIP3 OH272611 2.431 11.253 11.867 -0.1796 0.1935 -0.9996 +54183TIP3 H172612 2.344 11.271 11.831 -0.6664 -0.8259 -0.3880 +54183TIP3 H272613 2.488 11.318 11.826 -1.2678 1.0266 -1.2437 +54184TIP3 OH272614 2.290 8.170 13.516 0.6273 -0.1825 -0.6532 +54184TIP3 H172615 2.281 8.191 13.609 -3.0588 0.8131 -1.0805 +54184TIP3 H272616 2.376 8.203 13.492 0.2939 2.7260 1.6780 +54185TIP3 OH272617 11.080 10.891 12.264 0.7824 0.9295 0.1270 +54185TIP3 H172618 11.031 10.900 12.182 -0.1721 -0.7571 0.4472 +54185TIP3 H272619 11.141 10.819 12.248 0.4097 0.4094 0.9489 +54186TIP3 OH272620 9.938 1.311 10.150 -0.1769 0.7922 0.0080 +54186TIP3 H172621 10.013 1.251 10.146 0.8135 2.0734 -2.0051 +54186TIP3 H272622 9.863 1.256 10.127 0.4432 -0.0595 -0.0558 +54187TIP3 OH272623 8.794 7.581 9.895 -0.2422 0.2382 0.0917 +54187TIP3 H172624 8.752 7.531 9.825 -0.8696 1.0306 -0.1176 +54187TIP3 H272625 8.765 7.671 9.880 1.7304 0.8671 -0.1950 +54188TIP3 OH272626 2.181 8.765 14.501 -0.3036 0.5761 -0.2687 +54188TIP3 H172627 2.207 8.846 14.545 1.6745 1.0951 -2.1960 +54188TIP3 H272628 2.261 8.736 14.457 -1.3436 -1.6898 -0.7602 +54189TIP3 OH272629 11.049 1.091 14.051 -0.4973 -0.4389 0.0034 +54189TIP3 H172630 10.957 1.072 14.033 -0.8439 -0.7305 1.8540 +54189TIP3 H272631 11.075 1.025 14.115 1.0694 -0.4697 -0.6239 +54190TIP3 OH272632 6.571 0.301 11.097 -0.0752 -0.6110 0.6828 +54190TIP3 H172633 6.506 0.232 11.084 -0.7197 0.2126 -0.5874 +54190TIP3 H272634 6.528 0.381 11.069 1.1281 0.1250 0.8447 +54191TIP3 OH272635 0.581 6.107 10.148 -0.3783 0.5269 0.1677 +54191TIP3 H172636 0.559 6.055 10.225 -0.7490 1.2962 0.5859 +54191TIP3 H272637 0.569 6.198 10.175 -1.0792 0.7991 -0.9644 +54192TIP3 OH272638 9.009 2.221 9.057 0.4986 -0.2011 0.2705 +54192TIP3 H172639 9.070 2.195 8.988 -0.5984 -1.3727 -0.2903 +54192TIP3 H272640 8.934 2.258 9.010 -0.8193 -2.1872 0.7258 +54193TIP3 OH272641 10.980 1.465 12.391 -0.5852 -0.4777 -0.2371 +54193TIP3 H172642 10.939 1.511 12.464 1.0240 -0.2757 0.5868 +54193TIP3 H272643 11.011 1.382 12.429 0.1990 -0.4054 -0.6935 +54194TIP3 OH272644 5.780 10.488 11.964 0.1596 -0.6164 -0.0691 +54194TIP3 H172645 5.859 10.524 12.005 -1.5630 0.5426 2.4760 +54194TIP3 H272646 5.709 10.516 12.021 -2.2032 -1.0687 -2.6093 +54195TIP3 OH272647 4.682 0.028 13.003 0.3904 0.0503 0.3735 +54195TIP3 H172648 4.726 -0.055 12.983 0.2985 -0.2009 1.1573 +54195TIP3 H272649 4.752 0.094 12.998 1.2094 -0.5023 2.8265 +54196TIP3 OH272650 0.027 2.523 7.828 0.1686 -0.4137 -0.0854 +54196TIP3 H172651 -0.045 2.542 7.767 -1.2666 -1.8562 1.0716 +54196TIP3 H272652 0.079 2.457 7.783 -1.0190 -1.6477 0.3100 +54197TIP3 OH272653 9.454 1.691 9.075 0.4298 -0.0921 0.4378 +54197TIP3 H172654 9.541 1.654 9.067 0.4873 0.1327 -0.0576 +54197TIP3 H272655 9.400 1.620 9.109 0.3204 -0.9929 -1.4829 +54198TIP3 OH272656 5.160 6.704 9.004 -0.4127 0.2794 -0.0932 +54198TIP3 H172657 5.153 6.747 9.090 0.1116 -1.3857 0.8368 +54198TIP3 H272658 5.253 6.711 8.982 -0.4744 0.3406 -0.3360 +54199TIP3 OH272659 0.212 11.196 12.931 -0.0976 -1.0419 -0.3568 +54199TIP3 H172660 0.176 11.279 12.963 -0.7650 -0.8422 -1.5887 +54199TIP3 H272661 0.211 11.204 12.836 0.1189 -2.3498 -0.4842 +54200TIP3 OH272662 7.734 3.958 9.613 0.2831 0.2430 0.1912 +54200TIP3 H172663 7.652 3.909 9.611 1.2983 -1.5543 0.3508 +54200TIP3 H272664 7.754 3.968 9.706 -0.3733 1.8450 0.1965 +54201TIP3 OH272665 0.855 1.105 11.135 -0.2391 -0.5519 0.4496 +54201TIP3 H172666 0.941 1.135 11.106 -1.5317 2.1428 -0.9289 +54201TIP3 H272667 0.867 1.012 11.153 2.1820 -1.0623 -2.8599 +54202TIP3 OH272668 7.443 6.327 11.108 0.0480 -0.1369 -0.1421 +54202TIP3 H172669 7.486 6.390 11.051 0.5235 -0.4657 -0.1592 +54202TIP3 H272670 7.503 6.252 11.111 -1.3357 -1.3734 -1.6084 +54203TIP3 OH272671 5.515 3.818 14.056 -0.4572 -0.3598 0.0639 +54203TIP3 H172672 5.508 3.743 13.997 0.4156 -1.2312 1.0248 +54203TIP3 H272673 5.437 3.871 14.037 -1.4690 -1.8648 -0.1356 +54204TIP3 OH272674 0.466 6.212 10.485 0.5276 -1.0015 -0.1771 +54204TIP3 H172675 0.519 6.291 10.486 2.9079 -2.4191 -2.1072 +54204TIP3 H272676 0.397 6.230 10.422 0.8306 -0.3463 -0.3269 +54205TIP3 OH272677 7.747 5.649 6.603 0.1355 -0.3127 -0.9466 +54205TIP3 H172678 7.789 5.591 6.667 0.7552 2.2627 1.1387 +54205TIP3 H272679 7.665 5.604 6.581 -0.9895 -0.6694 3.0084 +54206TIP3 OH272680 4.367 8.667 9.833 0.5328 -0.2526 -0.1408 +54206TIP3 H172681 4.350 8.757 9.861 -0.5969 -0.3868 -0.3311 +54206TIP3 H272682 4.460 8.665 9.813 0.5034 0.9772 -0.4935 +54207TIP3 OH272683 10.893 11.316 9.020 0.1603 0.0752 -0.5436 +54207TIP3 H172684 10.891 11.221 9.023 2.1814 -0.1006 -2.3668 +54207TIP3 H272685 10.948 11.341 9.094 1.3167 -0.3517 -1.2253 +54208TIP3 OH272686 3.174 10.313 10.510 -0.1738 -0.4485 0.1834 +54208TIP3 H172687 3.180 10.247 10.580 -1.1965 -0.0786 0.6402 +54208TIP3 H272688 3.203 10.394 10.550 -1.2704 -0.1217 0.3623 +54209TIP3 OH272689 7.639 9.091 13.135 0.0684 0.5023 -0.7943 +54209TIP3 H172690 7.696 9.039 13.192 0.2930 1.1696 -0.4091 +54209TIP3 H272691 7.614 9.030 13.065 -1.4221 -0.7848 0.7906 +54210TIP3 OH272692 8.093 9.074 7.947 -0.1972 -0.0547 0.0376 +54210TIP3 H172693 8.013 9.100 7.993 0.8072 1.0502 1.2650 +54210TIP3 H272694 8.069 9.076 7.854 -2.2520 -2.2296 0.4428 +54211TIP3 OH272695 7.942 10.284 6.868 0.4008 -0.3347 -0.2290 +54211TIP3 H172696 7.914 10.375 6.877 -0.1230 -0.6460 1.6766 +54211TIP3 H272697 7.861 10.235 6.855 0.6157 -0.6112 -0.5470 +54212TIP3 OH272698 5.711 1.627 10.487 -0.5582 0.1144 0.2676 +54212TIP3 H172699 5.776 1.653 10.552 0.3734 -2.2491 0.3691 +54212TIP3 H272700 5.630 1.614 10.538 -1.1202 2.7309 0.1870 +54213TIP3 OH272701 5.939 0.647 11.169 0.2937 -0.6057 0.5822 +54213TIP3 H172702 5.947 0.677 11.260 -0.1846 -0.8278 0.6985 +54213TIP3 H272703 5.850 0.614 11.162 0.3651 -0.6965 0.0602 +54214TIP3 OH272704 9.343 7.861 12.233 -0.2598 0.1705 -0.5974 +54214TIP3 H172705 9.418 7.876 12.175 -0.4815 0.3691 -0.8338 +54214TIP3 H272706 9.267 7.868 12.176 -0.3920 -1.7359 -0.7016 +54215TIP3 OH272707 2.169 10.972 14.470 1.2400 -0.1159 -0.1292 +54215TIP3 H172708 2.153 11.015 14.386 2.9064 0.9745 0.0537 +54215TIP3 H272709 2.082 10.960 14.508 0.5987 3.2218 -0.1943 +54216TIP3 OH272710 5.486 6.435 10.772 0.5620 -0.5357 -0.5455 +54216TIP3 H172711 5.423 6.368 10.797 -0.5704 0.6484 -0.0864 +54216TIP3 H272712 5.472 6.447 10.678 -0.8874 0.6335 -0.2274 +54217TIP3 OH272713 6.649 6.405 8.386 -0.6272 -0.0383 -0.4720 +54217TIP3 H172714 6.556 6.429 8.385 -0.4513 1.0137 1.5540 +54217TIP3 H272715 6.687 6.452 8.312 -1.6369 -0.1473 -1.0732 +54218TIP3 OH272716 10.262 9.862 14.177 0.1106 0.0002 0.5156 +54218TIP3 H172717 10.315 9.893 14.104 1.2258 -2.6687 0.1208 +54218TIP3 H272718 10.187 9.819 14.136 -1.5888 2.1770 1.0686 +54219TIP3 OH272719 3.299 5.322 10.795 0.4391 -0.6088 0.1363 +54219TIP3 H172720 3.370 5.328 10.731 -0.6212 0.5643 -1.0009 +54219TIP3 H272721 3.332 5.264 10.863 3.0370 1.0454 0.4148 +54220TIP3 OH272722 7.185 1.377 8.763 0.1952 0.4136 0.1155 +54220TIP3 H172723 7.112 1.376 8.825 0.8163 -1.8246 0.9213 +54220TIP3 H272724 7.161 1.310 8.698 -0.5499 2.8479 -2.3138 +54221TIP3 OH272725 9.701 7.493 11.191 0.0552 0.3757 0.1589 +54221TIP3 H172726 9.756 7.559 11.149 1.4985 -0.7903 0.1411 +54221TIP3 H272727 9.656 7.449 11.119 -1.0704 1.4163 0.1818 +54222TIP3 OH272728 4.714 6.044 13.336 -0.2152 0.2397 0.0192 +54222TIP3 H172729 4.714 5.970 13.397 1.0784 -0.9768 -1.3615 +54222TIP3 H272730 4.746 6.118 13.388 -0.7395 -0.3442 1.2233 +54223TIP3 OH272731 10.240 11.210 14.601 0.1401 0.2173 0.1298 +54223TIP3 H172732 10.167 11.269 14.615 1.7251 2.2238 0.3904 +54223TIP3 H272733 10.252 11.166 14.685 -0.1982 0.5247 0.3381 +54224TIP3 OH272734 3.823 6.477 12.730 -0.6646 0.3793 -0.9656 +54224TIP3 H172735 3.748 6.478 12.669 -0.4186 -2.3209 -1.4402 +54224TIP3 H272736 3.897 6.449 12.676 0.3213 1.2322 -0.0931 +54225TIP3 OH272737 1.101 8.278 11.718 -0.2293 0.4613 -0.2008 +54225TIP3 H172738 1.180 8.319 11.753 0.7456 2.1649 -3.8742 +54225TIP3 H272739 1.128 8.189 11.697 0.0492 0.3587 0.5713 +54226TIP3 OH272740 8.291 4.786 10.916 -0.1266 -0.0391 0.4605 +54226TIP3 H172741 8.377 4.782 10.874 -0.2587 -0.6319 0.2285 +54226TIP3 H272742 8.280 4.699 10.956 -1.1967 -0.4803 -0.7057 +54227TIP3 OH272743 8.768 4.981 14.572 0.9670 -0.0421 0.3038 +54227TIP3 H172744 8.863 4.967 14.568 1.4273 2.1070 1.7801 +54227TIP3 H272745 8.748 5.034 14.495 0.9442 -0.5617 -0.0497 +54228TIP3 OH272746 7.867 -0.008 10.161 -0.6338 -0.4286 0.8667 +54228TIP3 H172747 7.826 -0.049 10.237 -0.5290 0.5229 1.4494 +54228TIP3 H272748 7.830 0.080 10.157 -0.8470 -0.5485 -0.3578 +54229TIP3 OH272749 8.307 5.654 8.504 -0.2955 0.2717 -0.2721 +54229TIP3 H172750 8.232 5.704 8.474 -0.7437 -0.6565 -0.7393 +54229TIP3 H272751 8.338 5.701 8.582 -0.9649 1.0155 -0.4453 +54230TIP3 OH272752 0.835 3.423 8.779 0.3333 -0.7694 0.1153 +54230TIP3 H172753 0.851 3.428 8.874 0.9191 -2.3983 0.1370 +54230TIP3 H272754 0.753 3.375 8.771 -1.0561 1.4898 -0.1974 +54231TIP3 OH272755 8.802 6.185 11.920 -0.7519 -0.1336 -0.5299 +54231TIP3 H172756 8.721 6.136 11.908 -1.3388 1.0685 -1.7292 +54231TIP3 H272757 8.867 6.119 11.941 -1.9356 -1.1784 -0.0277 +54232TIP3 OH272758 2.868 6.633 10.469 0.1328 -0.4932 -0.4301 +54232TIP3 H172759 2.941 6.572 10.461 0.2323 -0.4742 0.2551 +54232TIP3 H272760 2.871 6.662 10.561 0.1752 0.6508 -0.7769 +54233TIP3 OH272761 7.619 4.023 14.502 0.0786 0.2026 0.0126 +54233TIP3 H172762 7.539 4.023 14.449 -0.0800 1.4797 0.2259 +54233TIP3 H272763 7.690 4.016 14.439 -0.1915 -2.9502 -0.0880 +54234TIP3 OH272764 5.707 0.198 12.269 -0.2587 0.2681 -0.3429 +54234TIP3 H172765 5.714 0.262 12.197 -1.8053 -0.9645 -1.6718 +54234TIP3 H272766 5.641 0.235 12.327 -2.5140 -0.8416 -2.0420 +54235TIP3 OH272767 2.408 6.445 10.124 -0.2826 0.0834 0.1308 +54235TIP3 H172768 2.422 6.438 10.219 -0.0184 -0.9840 0.0192 +54235TIP3 H272769 2.406 6.355 10.093 -2.1074 0.3524 -0.6449 +54236TIP3 OH272770 9.018 6.973 9.376 0.1380 0.0851 -0.2212 +54236TIP3 H172771 8.968 6.894 9.396 -0.7695 0.7010 0.0146 +54236TIP3 H272772 9.095 6.967 9.432 -1.5815 1.0050 2.4571 +54237TIP3 OH272773 5.262 2.204 10.854 0.3706 0.2214 0.1887 +54237TIP3 H172774 5.274 2.197 10.759 -0.0550 -0.6390 0.1946 +54237TIP3 H272775 5.249 2.114 10.884 3.7965 0.0425 1.5362 +54238TIP3 OH272776 11.418 1.263 13.686 0.3555 -0.6368 -0.1289 +54238TIP3 H172777 11.430 1.355 13.664 -0.7383 -0.9774 -2.3294 +54238TIP3 H272778 11.346 1.263 13.749 0.5780 0.0086 0.1429 +54239TIP3 OH272779 1.165 1.150 8.259 -0.3952 -0.0576 -0.1210 +54239TIP3 H172780 1.112 1.071 8.263 -1.0860 0.3697 -0.6557 +54239TIP3 H272781 1.102 1.221 8.245 0.3536 0.3916 -1.4121 +54240TIP3 OH272782 8.524 7.825 12.260 0.2196 -0.9108 0.4694 +54240TIP3 H172783 8.513 7.775 12.180 0.6237 -0.1605 -0.0715 +54240TIP3 H272784 8.611 7.803 12.292 0.0181 -1.2904 0.7717 +54241TIP3 OH272785 0.200 0.259 12.588 0.3419 0.7948 -0.3088 +54241TIP3 H172786 0.202 0.207 12.668 -0.1957 0.0143 -0.7941 +54241TIP3 H272787 0.292 0.268 12.563 0.3991 -3.1703 -2.2556 +54242TIP3 OH272788 1.232 3.078 7.338 0.2485 0.4792 -0.1867 +54242TIP3 H172789 1.138 3.060 7.336 0.5710 -1.3384 -1.3253 +54242TIP3 H272790 1.239 3.164 7.379 -1.8775 0.5018 0.2474 +54243TIP3 OH272791 1.663 0.447 13.056 1.1661 -0.8400 -0.1193 +54243TIP3 H172792 1.717 0.522 13.031 -0.6781 1.3891 1.9996 +54243TIP3 H272793 1.722 0.387 13.100 2.3936 0.2250 -0.2702 +54244TIP3 OH272794 9.399 6.290 10.365 0.3451 0.0354 0.5005 +54244TIP3 H172795 9.419 6.370 10.317 -0.6591 0.0672 0.1106 +54244TIP3 H272796 9.459 6.225 10.330 1.1230 0.5873 0.7720 +54245TIP3 OH272797 10.113 11.451 12.486 -0.2484 -0.0073 -0.1112 +54245TIP3 H172798 10.094 11.486 12.399 0.5821 -3.2447 -1.7185 +54245TIP3 H272799 10.198 11.408 12.477 -0.0659 -0.3302 2.3825 +54246TIP3 OH272800 3.235 2.478 12.018 -0.4182 -0.7110 -0.0601 +54246TIP3 H172801 3.207 2.400 11.970 1.9928 -1.7456 0.0750 +54246TIP3 H272802 3.257 2.447 12.106 0.2451 0.1498 0.1013 +54247TIP3 OH272803 2.621 7.979 14.472 -0.1539 0.0134 0.9900 +54247TIP3 H172804 2.692 8.022 14.424 -0.5781 -0.3770 -0.0212 +54247TIP3 H272805 2.557 8.049 14.487 0.6857 0.5238 2.4824 +54248TIP3 OH272806 1.956 8.623 14.507 -0.8212 0.0275 -0.0002 +54248TIP3 H172807 1.934 8.568 14.582 -0.9872 2.1506 1.5997 +54248TIP3 H272808 2.021 8.685 14.540 0.0736 0.2397 -1.9691 +54249TIP3 OH272809 10.648 7.221 13.580 -0.5477 -0.0667 -0.4354 +54249TIP3 H172810 10.723 7.179 13.621 0.2746 -0.3659 -2.1562 +54249TIP3 H272811 10.633 7.171 13.500 -0.7852 1.7017 -1.5586 +54250TIP3 OH272812 2.518 9.042 13.277 -0.0961 0.4503 -0.2207 +54250TIP3 H172813 2.510 9.131 13.312 -0.1084 0.8946 -1.3141 +54250TIP3 H272814 2.467 8.988 13.338 -2.4022 1.5987 -1.0014 +54251TIP3 OH272815 6.261 5.489 15.344 -0.0462 -0.1100 0.0263 +54251TIP3 H172816 6.243 5.492 15.250 0.1824 -2.5588 -0.1525 +54251TIP3 H272817 6.178 5.462 15.384 -0.7031 2.7250 0.8174 +54252TIP3 OH272818 1.167 1.806 9.434 -0.4011 -0.2139 0.6540 +54252TIP3 H172819 1.246 1.768 9.394 0.9157 1.0373 1.9416 +54252TIP3 H272820 1.156 1.758 9.516 -0.3319 0.3129 0.9812 +54253TIP3 OH272821 5.696 6.263 13.113 0.1468 -0.9437 0.3134 +54253TIP3 H172822 5.692 6.181 13.162 0.0837 -1.3354 -0.3459 +54253TIP3 H272823 5.784 6.265 13.076 0.5038 -0.2211 1.1577 +54254TIP3 OH272824 3.752 1.011 12.542 -0.1600 -0.0383 -0.4039 +54254TIP3 H172825 3.812 1.055 12.482 0.6895 0.7807 0.9881 +54254TIP3 H272826 3.809 0.976 12.611 -1.3170 1.6230 1.4929 +54255TIP3 OH272827 2.101 10.677 7.994 -0.5553 0.4287 0.0186 +54255TIP3 H172828 2.176 10.678 7.935 0.1955 -0.0935 0.9228 +54255TIP3 H272829 2.121 10.743 8.060 -0.7574 0.1029 0.4132 +54256TIP3 OH272830 9.904 5.420 11.875 0.3576 -0.1252 -0.7228 +54256TIP3 H172831 9.841 5.369 11.926 -0.4683 0.6924 -0.9032 +54256TIP3 H272832 9.934 5.359 11.807 -0.7381 -0.3514 -1.0347 +54257TIP3 OH272833 9.134 0.367 12.466 -0.0078 -0.3086 0.0453 +54257TIP3 H172834 9.042 0.391 12.471 -0.3102 -1.1639 -0.9997 +54257TIP3 H272835 9.155 0.370 12.372 0.8718 -0.6736 0.2125 +54258TIP3 OH272836 0.628 1.763 7.391 -0.1103 0.5356 -0.1619 +54258TIP3 H172837 0.625 1.830 7.323 0.0884 1.4284 0.6846 +54258TIP3 H272838 0.717 1.770 7.427 -0.1338 -0.0903 0.0331 +54259TIP3 OH272839 8.940 5.531 15.605 -0.1335 -0.0346 -0.5461 +54259TIP3 H172840 8.898 5.585 15.537 -2.2757 -0.9943 -0.0813 +54259TIP3 H272841 8.916 5.573 15.687 -0.9439 -1.0605 -0.2342 +54260TIP3 OH272842 9.944 4.929 11.302 0.0073 0.3720 -0.5111 +54260TIP3 H172843 10.004 5.001 11.282 1.3025 -0.6773 -0.5806 +54260TIP3 H272844 9.889 4.922 11.223 0.6448 0.5432 -0.9846 +54261TIP3 OH272845 9.768 8.920 11.740 -0.2585 0.8416 0.4810 +54261TIP3 H172846 9.814 8.878 11.667 0.1174 0.6608 0.8153 +54261TIP3 H272847 9.687 8.954 11.701 -1.0198 -0.9787 0.3816 +54262TIP3 OH272848 6.484 1.884 11.824 -0.2042 -0.3552 0.0122 +54262TIP3 H172849 6.442 1.798 11.826 -0.2891 -0.3097 0.1596 +54262TIP3 H272850 6.438 1.930 11.753 -1.6955 0.3483 1.3772 +54263TIP3 OH272851 8.276 8.450 7.187 0.0587 -0.3719 0.0259 +54263TIP3 H172852 8.187 8.466 7.219 0.7919 0.1349 1.9465 +54263TIP3 H272853 8.295 8.524 7.130 -0.9717 -0.8303 -0.9423 +54264TIP3 OH272854 10.552 2.488 13.515 0.0293 -0.1008 -0.2247 +54264TIP3 H172855 10.625 2.531 13.471 0.1050 -1.1830 -1.2250 +54264TIP3 H272856 10.593 2.422 13.570 -0.1454 0.0878 0.1329 +54265TIP3 OH272857 0.463 4.251 13.136 -0.2218 0.0020 0.2987 +54265TIP3 H172858 0.485 4.340 13.107 0.0612 0.1684 1.0226 +54265TIP3 H272859 0.536 4.197 13.107 0.1335 0.1941 0.8291 +54266TIP3 OH272860 5.012 11.024 11.154 0.0750 -0.4794 -0.1337 +54266TIP3 H172861 4.997 11.111 11.190 1.6679 -0.5876 0.9009 +54266TIP3 H272862 5.019 11.037 11.060 2.0134 0.8209 0.1374 +54267TIP3 OH272863 6.435 10.839 12.729 -0.0495 -0.5933 0.0962 +54267TIP3 H172864 6.407 10.816 12.817 -1.4788 -0.4622 -0.3084 +54267TIP3 H272865 6.372 10.905 12.699 0.9038 -0.0166 -0.7210 +54268TIP3 OH272866 7.028 0.801 13.395 -0.1103 0.5100 -0.5436 +54268TIP3 H172867 7.053 0.812 13.487 -0.2946 0.0999 -0.4434 +54268TIP3 H272868 7.046 0.709 13.375 1.4314 0.9632 -1.3818 +54269TIP3 OH272869 7.154 2.867 10.246 0.8732 0.5773 -0.2900 +54269TIP3 H172870 7.123 2.783 10.214 -0.0339 0.9357 -0.3765 +54269TIP3 H272871 7.209 2.846 10.321 0.1093 -0.0529 0.0985 +54270TIP3 OH272872 8.365 4.470 14.458 -0.2902 0.4692 -0.0045 +54270TIP3 H172873 8.366 4.536 14.527 -1.7948 -0.1889 0.6745 +54270TIP3 H272874 8.346 4.519 14.378 0.3446 1.0759 0.2056 +54271TIP3 OH272875 2.289 3.976 8.728 0.6253 0.0432 0.4495 +54271TIP3 H172876 2.374 4.015 8.712 0.1967 1.0182 0.5038 +54271TIP3 H272877 2.240 3.991 8.646 1.2016 -2.4854 -0.4685 +54272TIP3 OH272878 7.411 6.838 13.500 0.1884 -0.1134 -0.2334 +54272TIP3 H172879 7.382 6.926 13.478 1.3740 0.3468 -0.0010 +54272TIP3 H272880 7.335 6.797 13.540 -0.2002 0.9954 0.1867 +54273TIP3 OH272881 2.227 5.911 11.312 0.1209 0.4179 0.1231 +54273TIP3 H172882 2.321 5.927 11.321 -0.1151 1.6755 0.5288 +54273TIP3 H272883 2.188 5.998 11.308 -1.0363 -0.0895 -0.0235 +54274TIP3 OH272884 1.446 0.096 10.537 -0.0387 -0.0132 -0.0190 +54274TIP3 H172885 1.470 0.100 10.445 0.4424 1.8939 0.1498 +54274TIP3 H272886 1.508 0.035 10.576 -0.1717 -0.7436 -0.9145 +54275TIP3 OH272887 8.034 5.624 7.396 -1.0146 0.6266 -0.1170 +54275TIP3 H172888 8.071 5.711 7.381 -1.2224 0.7424 0.0458 +54275TIP3 H272889 8.002 5.626 7.486 -1.4120 0.5261 -0.2543 +54276TIP3 OH272890 3.913 4.200 14.427 -0.1663 0.4597 0.3303 +54276TIP3 H172891 3.979 4.145 14.468 0.0740 -1.0076 -1.9069 +54276TIP3 H272892 3.963 4.268 14.381 -0.0569 -1.2156 -2.1773 +54277TIP3 OH272893 6.063 5.776 11.329 0.3738 -0.0070 0.1305 +54277TIP3 H172894 6.037 5.765 11.238 -0.5845 -0.2762 0.4212 +54277TIP3 H272895 6.057 5.687 11.366 1.5444 -0.0463 0.2639 +54278TIP3 OH272896 4.322 5.516 8.051 0.6425 0.1974 0.2134 +54278TIP3 H172897 4.248 5.500 8.109 1.5953 0.5864 1.5793 +54278TIP3 H272898 4.395 5.470 8.092 1.6344 1.5506 0.0533 +54279TIP3 OH272899 9.284 5.480 8.524 -0.0347 0.3653 0.1622 +54279TIP3 H172900 9.375 5.503 8.546 0.7284 -0.5678 -1.7380 +54279TIP3 H272901 9.273 5.392 8.558 0.6411 -0.4787 -1.6584 +54280TIP3 OH272902 4.349 5.224 8.537 -0.0075 -0.0103 0.1331 +54280TIP3 H172903 4.424 5.229 8.477 1.0884 0.8781 1.4987 +54280TIP3 H272904 4.387 5.239 8.623 -1.5267 -1.3232 1.0798 +54281TIP3 OH272905 4.517 0.381 9.015 0.9320 0.2860 -0.9837 +54281TIP3 H172906 4.604 0.372 9.054 0.7341 -1.1906 -0.8149 +54281TIP3 H272907 4.464 0.315 9.060 -0.8130 2.4669 0.3227 +54282TIP3 OH272908 5.178 7.589 11.855 0.3827 0.4127 0.2073 +54282TIP3 H172909 5.177 7.640 11.774 0.2615 -0.4641 -0.3716 +54282TIP3 H272910 5.270 7.565 11.866 0.3015 -0.0488 -0.0678 +54283TIP3 OH272911 1.900 3.342 12.017 0.0097 0.3572 0.4312 +54283TIP3 H172912 1.968 3.395 12.058 0.4584 -0.0582 0.2321 +54283TIP3 H272913 1.887 3.269 12.078 -0.6853 0.7372 0.7600 +54284TIP3 OH272914 7.265 1.718 14.509 -0.4115 0.1410 -0.7750 +54284TIP3 H172915 7.204 1.659 14.465 -0.7370 0.0644 -0.2285 +54284TIP3 H272916 7.209 1.780 14.555 -0.0801 1.3819 -1.9835 +54285TIP3 OH272917 7.485 2.305 10.534 0.6181 -0.0012 0.0806 +54285TIP3 H172918 7.466 2.363 10.608 -1.1517 1.2895 -1.2709 +54285TIP3 H272919 7.516 2.224 10.574 0.0654 0.7596 2.2112 +54286TIP3 OH272920 3.715 3.114 8.014 0.0646 -0.3802 0.0017 +54286TIP3 H172921 3.734 3.085 7.925 3.4873 -0.9073 0.7921 +54286TIP3 H272922 3.681 3.036 8.058 -1.8709 -0.0621 -0.7875 +54287TIP3 OH272923 7.817 5.647 7.167 0.5763 0.1016 -0.4793 +54287TIP3 H172924 7.895 5.601 7.199 -0.3111 -0.4302 1.0457 +54287TIP3 H272925 7.767 5.580 7.121 0.8519 0.3565 -1.1515 +54288TIP3 OH272926 1.308 2.861 13.860 0.1231 -0.3284 -0.1924 +54288TIP3 H172927 1.367 2.886 13.790 0.6225 0.8374 0.6087 +54288TIP3 H272928 1.353 2.791 13.907 0.5641 0.0753 -0.0092 +54289TIP3 OH272929 3.772 4.945 11.164 -0.1399 0.0857 0.4320 +54289TIP3 H172930 3.781 4.999 11.242 -1.8810 0.8504 0.1637 +54289TIP3 H272931 3.752 5.007 11.094 -0.5370 -0.7434 -0.2103 +54290TIP3 OH272932 6.385 0.641 11.906 0.0321 0.4310 0.7156 +54290TIP3 H172933 6.464 0.596 11.936 0.2508 0.3709 0.0665 +54290TIP3 H272934 6.328 0.645 11.983 -0.0321 -1.0402 0.7685 +54291TIP3 OH272935 6.248 3.222 9.484 -0.0366 0.1429 0.3137 +54291TIP3 H172936 6.253 3.238 9.389 -0.4902 -0.4140 0.1874 +54291TIP3 H272937 6.244 3.309 9.523 4.5417 0.7029 0.1371 +54292TIP3 OH272938 8.056 0.290 14.754 0.1472 0.7366 0.6531 +54292TIP3 H172939 8.021 0.379 14.752 1.1676 1.1545 0.6891 +54292TIP3 H272940 8.145 0.299 14.721 -0.5298 -0.6618 -1.7983 +54293TIP3 OH272941 4.436 6.579 13.093 0.5997 -0.3496 0.0580 +54293TIP3 H172942 4.408 6.529 13.169 1.0365 -0.6969 -0.0042 +54293TIP3 H272943 4.531 6.587 13.103 0.8956 -1.7055 -1.1970 +54294TIP3 OH272944 4.681 6.597 13.230 -0.0976 0.2928 -0.0189 +54294TIP3 H172945 4.692 6.650 13.309 0.0086 0.6454 -0.2694 +54294TIP3 H272946 4.752 6.624 13.172 0.1006 -0.2952 -0.0575 +54295TIP3 OH272947 6.008 6.356 15.545 -0.1575 -0.1665 -0.0788 +54295TIP3 H172948 5.976 6.373 15.633 -0.1844 -1.0846 0.1000 +54295TIP3 H272949 6.103 6.345 15.555 -0.1723 -0.3608 -0.1489 +54296TIP3 OH272950 7.266 11.103 10.478 -0.1158 -0.1438 -0.3361 +54296TIP3 H172951 7.298 11.017 10.503 -1.5546 -0.5010 0.3682 +54296TIP3 H272952 7.228 11.139 10.558 0.3838 1.1303 -0.6369 +54297TIP3 OH272953 11.444 9.389 10.832 -0.1023 -0.7228 -0.0073 +54297TIP3 H172954 11.464 9.342 10.751 1.2420 -1.0147 0.4710 +54297TIP3 H272955 11.371 9.447 10.808 -1.9844 -3.1287 -0.5863 +54298TIP3 OH272956 9.445 6.673 10.560 0.0654 -0.0060 0.1302 +54298TIP3 H172957 9.443 6.624 10.478 1.0720 0.5806 -0.2654 +54298TIP3 H272958 9.357 6.710 10.569 -0.5122 -1.3160 0.1027 +54299TIP3 OH272959 4.030 6.326 7.639 0.3520 -0.2211 -0.2898 +54299TIP3 H172960 4.007 6.351 7.549 -0.0114 -1.2605 -0.5009 +54299TIP3 H272961 3.946 6.311 7.682 0.5383 -1.5271 -0.3238 +54300TIP3 OH272962 4.740 11.270 10.037 -0.3209 0.4498 -0.7989 +54300TIP3 H172963 4.820 11.256 10.089 -1.4878 -1.1960 0.6975 +54300TIP3 H272964 4.690 11.333 10.088 -0.9463 -0.2517 -0.5262 +54301TIP3 OH272965 7.119 8.353 11.807 -0.3536 -0.3340 0.6347 +54301TIP3 H172966 7.201 8.383 11.844 0.6395 0.1422 -1.7474 +54301TIP3 H272967 7.075 8.433 11.777 -0.8019 -0.7294 0.2063 +54302TIP3 OH272968 10.295 4.370 8.671 -0.3932 -0.4752 0.3360 +54302TIP3 H172969 10.366 4.349 8.609 0.0668 -0.5565 0.8768 +54302TIP3 H272970 10.227 4.306 8.653 0.0639 -0.9948 0.4334 +54303TIP3 OH272971 7.683 5.137 14.968 0.1884 -0.4867 0.3260 +54303TIP3 H172972 7.740 5.127 14.892 1.3920 1.1711 0.9628 +54303TIP3 H272973 7.622 5.206 14.943 -0.6673 -1.2662 0.1872 +54304TIP3 OH272974 2.085 3.824 7.402 -0.0178 0.1426 0.3349 +54304TIP3 H172975 1.998 3.826 7.362 1.1223 -0.5344 -2.3898 +54304TIP3 H272976 2.087 3.901 7.459 -1.9896 0.8262 -0.4298 +54305TIP3 OH272977 7.755 1.386 7.723 -0.1640 0.3349 0.5307 +54305TIP3 H172978 7.691 1.377 7.652 0.3417 0.1469 0.0968 +54305TIP3 H272979 7.818 1.316 7.707 -0.7552 -0.5670 1.9329 +54306TIP3 OH272980 8.828 6.566 14.185 -0.0193 0.0550 0.4934 +54306TIP3 H172981 8.904 6.613 14.152 0.6591 -0.6142 1.0515 +54306TIP3 H272982 8.824 6.486 14.133 -0.1409 -0.0743 0.6988 +54307TIP3 OH272983 11.275 4.192 10.071 -0.2845 0.3343 0.1100 +54307TIP3 H172984 11.191 4.177 10.027 1.5328 -0.1606 -3.5775 +54307TIP3 H272985 11.341 4.166 10.006 2.7695 1.4106 2.5463 +54308TIP3 OH272986 8.758 7.096 11.776 -0.1795 0.9599 0.5388 +54308TIP3 H172987 8.714 7.179 11.759 0.9128 1.4429 -0.1176 +54308TIP3 H272988 8.846 7.122 11.806 -0.0046 0.0477 0.8263 +54309TIP3 OH272989 4.136 1.918 10.174 0.4369 0.5482 -0.5902 +54309TIP3 H172990 4.189 1.867 10.236 -1.0235 1.7070 1.7781 +54309TIP3 H272991 4.162 2.009 10.191 -1.1527 1.0078 -0.4847 +54310TIP3 OH272992 1.511 11.307 11.637 -0.3752 -0.1799 0.0779 +54310TIP3 H172993 1.515 11.212 11.628 0.7074 -0.1180 -0.1923 +54310TIP3 H272994 1.481 11.338 11.552 0.1442 -0.2295 -0.1268 +54311TIP3 OH272995 6.769 9.276 13.126 0.1990 -0.1701 0.0696 +54311TIP3 H172996 6.744 9.185 13.112 0.5245 -0.5351 1.7010 +54311TIP3 H272997 6.853 9.285 13.082 -0.1009 -0.4861 -0.5817 +54312TIP3 OH272998 10.713 3.142 9.555 -0.0075 0.4431 0.3039 +54312TIP3 H172999 10.670 3.223 9.583 0.8381 0.3034 2.1339 +54312TIP3 H273000 10.705 3.083 9.630 0.9243 -0.5731 -0.3598 +54313TIP3 OH273001 10.712 10.871 14.553 0.4168 0.0830 0.2257 +54313TIP3 H173002 10.691 10.834 14.639 0.4735 -0.5760 -0.0372 +54313TIP3 H273003 10.757 10.953 14.572 -0.1324 0.2519 0.8178 +54314TIP3 OH273004 5.489 9.720 10.048 -0.1269 -0.7736 0.5126 +54314TIP3 H173005 5.431 9.766 10.109 0.6024 -0.6503 1.1380 +54314TIP3 H273006 5.485 9.772 9.968 1.6421 1.2193 1.5798 +54315TIP3 OH273007 4.521 4.291 14.349 0.6986 0.4701 -0.1298 +54315TIP3 H173008 4.431 4.310 14.320 0.8434 0.8389 -0.3425 +54315TIP3 H273009 4.555 4.231 14.283 0.4509 -0.0502 0.2072 +54316TIP3 OH273010 11.082 10.072 13.802 -0.7324 0.2985 -0.2323 +54316TIP3 H173011 10.997 10.110 13.823 0.7804 3.2828 1.0829 +54316TIP3 H273012 11.100 10.012 13.875 -0.8154 1.2729 0.6069 +54317TIP3 OH273013 4.954 2.647 12.147 0.4152 -0.4555 -0.2038 +54317TIP3 H173014 4.881 2.680 12.096 -0.3176 0.3332 1.2817 +54317TIP3 H273015 5.027 2.706 12.127 0.3108 -0.5215 -0.7798 +54318TIP3 OH273016 8.517 6.669 14.235 0.4626 0.5764 0.5619 +54318TIP3 H173017 8.533 6.668 14.141 -2.0024 -2.4436 0.0267 +54318TIP3 H273018 8.551 6.586 14.267 1.0440 1.4432 2.3480 +54319TIP3 OH273019 6.884 0.986 13.543 -0.2352 0.1941 0.3306 +54319TIP3 H173020 6.930 0.942 13.614 1.1783 1.0157 -0.0358 +54319TIP3 H273021 6.933 0.962 13.464 1.7540 3.6969 0.2757 +54320TIP3 OH273022 6.611 8.132 9.871 -0.7349 -0.3137 0.3392 +54320TIP3 H173023 6.518 8.156 9.870 -1.1038 -1.4323 2.2733 +54320TIP3 H273024 6.653 8.199 9.925 -0.8040 -0.9717 1.2199 +54321TIP3 OH273025 9.521 10.890 12.820 0.6387 0.5964 -0.3651 +54321TIP3 H173026 9.596 10.908 12.764 0.5765 1.1202 -0.2875 +54321TIP3 H273027 9.453 10.950 12.789 0.2636 0.1663 -0.4050 +54322TIP3 OH273028 2.733 5.359 12.159 -0.0088 -0.5655 -0.3776 +54322TIP3 H173029 2.651 5.388 12.121 0.0142 0.7484 0.5406 +54322TIP3 H273030 2.795 5.359 12.085 -0.3456 0.3895 -0.6661 +54323TIP3 OH273031 2.940 4.779 10.253 0.1871 0.4561 -0.0784 +54323TIP3 H173032 2.845 4.780 10.262 0.1751 -0.2448 -0.0375 +54323TIP3 H273033 2.969 4.861 10.293 -0.3478 0.3389 0.5630 +54324TIP3 OH273034 3.372 4.047 10.427 0.0637 0.3141 -0.1546 +54324TIP3 H173035 3.357 4.120 10.367 1.8007 0.8827 0.0504 +54324TIP3 H273036 3.463 4.022 10.412 -0.8802 -2.9299 -1.3880 +54325TIP3 OH273037 1.129 4.360 11.359 -0.1312 -0.5752 -0.2584 +54325TIP3 H173038 1.208 4.375 11.306 -0.8851 -0.4218 -1.3906 +54325TIP3 H273039 1.119 4.440 11.410 1.4670 -1.3289 1.3221 +54326TIP3 OH273040 9.965 1.829 8.942 0.7111 0.3308 0.6725 +54326TIP3 H173041 9.932 1.742 8.920 -0.1320 0.7231 0.3703 +54326TIP3 H273042 9.891 1.888 8.927 1.9285 1.4425 -1.4645 +54327TIP3 OH273043 9.265 7.412 9.244 -0.2020 -0.3076 -0.1242 +54327TIP3 H173044 9.243 7.404 9.151 -0.0542 -0.5130 -0.1408 +54327TIP3 H273045 9.180 7.426 9.287 -0.2310 0.1553 -0.3297 +54328TIP3 OH273046 5.619 8.974 13.522 -0.2652 0.0572 -0.3828 +54328TIP3 H173047 5.622 8.889 13.477 -0.8620 0.0105 -0.3425 +54328TIP3 H273048 5.621 9.038 13.451 -1.5785 -0.0229 -0.5045 +54329TIP3 OH273049 6.600 1.739 9.210 0.3629 0.1451 0.2771 +54329TIP3 H173050 6.580 1.800 9.139 1.6904 0.4992 0.1828 +54329TIP3 H273051 6.587 1.790 9.290 -0.7921 -0.1525 0.3001 +54330TIP3 OH273052 10.981 3.559 13.796 -0.4400 -0.2726 -0.2187 +54330TIP3 H173053 10.975 3.622 13.725 -1.0170 -0.5913 -0.4613 +54330TIP3 H273054 10.929 3.484 13.767 -1.1363 -0.1970 0.7509 +54331TIP3 OH273055 9.993 10.455 13.964 -0.1474 0.4039 -0.3883 +54331TIP3 H173056 10.082 10.431 13.993 -0.7344 -0.4612 0.7758 +54331TIP3 H273057 9.990 10.550 13.975 0.9884 0.5886 -1.4834 +54332TIP3 OH273058 9.450 3.031 11.545 -0.3615 -0.4533 0.0902 +54332TIP3 H173059 9.369 3.049 11.496 0.4702 -1.1515 -1.6355 +54332TIP3 H273060 9.433 3.067 11.632 -1.8815 1.0087 -0.7273 +54333TIP3 OH273061 10.116 1.183 9.953 -0.1712 -0.5437 0.3571 +54333TIP3 H173062 10.066 1.182 9.872 -0.2537 0.3846 0.3822 +54333TIP3 H273063 10.144 1.093 9.965 -0.9361 -0.8710 -0.2161 +54334TIP3 OH273064 6.367 6.768 12.387 0.6161 0.0328 0.3063 +54334TIP3 H173065 6.439 6.823 12.418 1.6712 -0.9668 -0.3231 +54334TIP3 H273066 6.308 6.830 12.343 1.4510 0.7628 0.1763 +54335TIP3 OH273067 9.243 6.993 12.728 -0.1106 0.2646 -0.4022 +54335TIP3 H173068 9.176 7.052 12.693 -0.8528 -0.4486 -0.2237 +54335TIP3 H273069 9.310 7.051 12.764 0.1091 1.0146 -1.9364 +54336TIP3 OH273070 4.883 6.247 11.239 -0.1310 1.0537 -0.0947 +54336TIP3 H173071 4.938 6.301 11.182 -1.0618 1.2488 -0.8334 +54336TIP3 H273072 4.912 6.158 11.224 -1.3905 0.9254 -2.0990 +54337TIP3 OH273073 8.007 3.540 13.118 0.0539 0.1124 0.0452 +54337TIP3 H173074 8.096 3.506 13.108 -0.0007 -0.4734 1.3756 +54337TIP3 H273075 7.954 3.463 13.137 -0.5737 0.5896 0.2670 +54338TIP3 OH273076 7.470 1.149 10.029 0.0143 -0.4710 -0.9678 +54338TIP3 H173077 7.437 1.119 10.113 2.9070 -1.7846 -0.1593 +54338TIP3 H273078 7.463 1.245 10.034 0.3732 -0.4952 0.9204 +54339TIP3 OH273079 11.077 0.056 7.579 0.1835 0.0326 -0.1936 +54339TIP3 H173080 11.167 0.072 7.606 -0.0101 0.2260 0.3505 +54339TIP3 H273081 11.084 -0.010 7.509 0.8075 0.7119 -0.7856 +54340TIP3 OH273082 10.484 6.509 8.422 0.4727 -0.1022 0.1054 +54340TIP3 H173083 10.439 6.593 8.410 -2.1256 -1.2278 1.1827 +54340TIP3 H273084 10.544 6.503 8.347 0.1484 2.3229 -0.4354 +54341TIP3 OH273085 7.319 7.102 13.482 -0.0652 0.5415 -0.3733 +54341TIP3 H173086 7.369 7.181 13.461 -0.2806 0.8119 0.1022 +54341TIP3 H273087 7.236 7.113 13.436 0.2515 0.1649 -1.0379 +54342TIP3 OH273088 9.714 6.269 10.965 -0.3912 0.0856 0.0448 +54342TIP3 H173089 9.795 6.229 10.997 -0.2205 -0.5796 -1.1823 +54342TIP3 H273090 9.739 6.318 10.887 -1.0286 0.5953 0.1483 +54343TIP3 OH273091 9.525 8.052 15.078 -0.4359 0.0240 -0.4711 +54343TIP3 H173092 9.576 7.971 15.084 -1.5240 -0.6144 0.7220 +54343TIP3 H273093 9.551 8.103 15.155 0.0737 0.7290 -1.0934 +54344TIP3 OH273094 0.749 4.333 13.126 -0.2126 0.0490 -0.0448 +54344TIP3 H173095 0.832 4.380 13.127 -0.5976 0.7439 0.6978 +54344TIP3 H273096 0.685 4.397 13.098 -0.6344 -0.2386 0.2517 +54345TIP3 OH273097 4.479 3.523 10.584 -0.1593 -0.2322 0.0098 +54345TIP3 H173098 4.563 3.546 10.625 -0.1923 0.1992 -0.1561 +54345TIP3 H273099 4.488 3.431 10.560 -0.1038 -0.4649 0.8933 +54346TIP3 OH273100 11.034 2.361 12.116 -0.2038 -0.5769 0.3744 +54346TIP3 H173101 10.976 2.365 12.040 0.0860 -1.0635 0.1163 +54346TIP3 H273102 10.975 2.353 12.191 -0.5562 1.4575 0.3696 +54347TIP3 OH273103 7.141 3.482 14.187 -0.3680 0.0404 -0.4643 +54347TIP3 H173104 7.234 3.460 14.182 -0.1900 0.0953 1.6264 +54347TIP3 H273105 7.135 3.544 14.259 -1.8675 1.2050 -1.5247 +54348TIP3 OH273106 9.021 2.489 8.479 0.0274 -0.2676 0.3137 +54348TIP3 H173107 8.948 2.436 8.510 0.1990 -0.4101 0.4755 +54348TIP3 H273108 9.075 2.503 8.557 0.8306 -1.2080 -0.0672 +54349TIP3 OH273109 11.472 8.917 10.720 -0.3454 0.3151 0.4391 +54349TIP3 H173110 11.511 8.983 10.778 -0.0888 0.1645 0.4415 +54349TIP3 H273111 11.527 8.840 10.731 -0.7337 0.0516 0.5477 +54350TIP3 OH273112 6.804 10.262 12.133 0.0384 0.0113 -0.1543 +54350TIP3 H173113 6.787 10.350 12.167 -2.3687 -0.3501 -0.2904 +54350TIP3 H273114 6.718 10.222 12.124 1.0371 -2.1732 -0.6736 +54351TIP3 OH273115 11.413 2.837 14.357 0.0007 -0.1092 0.1702 +54351TIP3 H173116 11.501 2.813 14.327 0.0846 -2.6027 2.0840 +54351TIP3 H273117 11.355 2.805 14.288 0.5126 1.1725 -0.9075 +54352TIP3 OH273118 6.783 6.277 8.857 0.1190 -0.5344 -0.3119 +54352TIP3 H173119 6.837 6.328 8.917 1.1278 -0.2939 -1.3847 +54352TIP3 H273120 6.841 6.255 8.785 -0.3755 -3.0057 -0.0254 +54353TIP3 OH273121 9.487 6.056 8.369 0.4023 0.0523 0.0204 +54353TIP3 H173122 9.526 6.136 8.403 1.6050 0.1411 -1.4485 +54353TIP3 H273123 9.471 6.002 8.446 2.1013 0.6275 0.8267 +54354TIP3 OH273124 4.504 5.601 13.582 -0.1189 0.4129 0.1366 +54354TIP3 H173125 4.567 5.532 13.562 1.0873 0.7901 2.3208 +54354TIP3 H273126 4.462 5.621 13.498 1.7325 -0.7640 -1.1345 +54355TIP3 OH273127 7.400 0.098 9.489 0.1245 0.2150 0.1202 +54355TIP3 H173128 7.485 0.104 9.532 0.4299 0.3445 -0.4940 +54355TIP3 H273129 7.419 0.068 9.401 -0.7346 -2.9420 0.8731 +54356TIP3 OH273130 3.149 6.937 12.068 0.1335 0.1787 -0.0535 +54356TIP3 H173131 3.113 6.997 12.003 -1.4037 -0.7524 -0.1085 +54356TIP3 H273132 3.097 6.954 12.147 2.5534 1.9434 1.3241 +54357TIP3 OH273133 11.021 6.094 9.288 -0.5493 0.1159 -0.3355 +54357TIP3 H173134 10.928 6.068 9.287 -0.5591 -0.0294 1.5517 +54357TIP3 H273135 11.067 6.022 9.245 -1.3605 0.6133 -2.1756 +54358TIP3 OH273136 7.871 2.116 13.658 0.1881 0.1106 -1.3646 +54358TIP3 H173137 7.914 2.095 13.741 -4.2408 0.8084 1.4234 +54358TIP3 H273138 7.848 2.031 13.620 1.7533 -0.1996 -1.6660 +54359TIP3 OH273139 1.788 5.358 14.825 -0.3403 0.7181 0.7399 +54359TIP3 H173140 1.808 5.265 14.824 -1.1539 0.5352 -0.3243 +54359TIP3 H273141 1.794 5.384 14.917 0.3049 -0.2850 0.9903 +54360TIP3 OH273142 6.243 4.783 8.461 -0.4893 0.0635 -0.2327 +54360TIP3 H173143 6.326 4.739 8.440 -0.3291 0.8435 -1.2966 +54360TIP3 H273144 6.218 4.828 8.380 -1.2323 0.9924 0.4885 +54361TIP3 OH273145 7.055 10.134 12.565 -0.0237 0.4736 0.3693 +54361TIP3 H173146 7.119 10.134 12.494 -0.1190 -1.1160 0.2579 +54361TIP3 H273147 7.097 10.086 12.637 0.0890 2.0832 1.4385 +54362TIP3 OH273148 8.174 11.295 11.718 -0.7997 -0.0236 -0.3325 +54362TIP3 H173149 8.083 11.281 11.692 -1.0239 2.8420 -1.5476 +54362TIP3 H273150 8.177 11.271 11.811 -2.6122 -0.7797 -0.4282 +54363TIP3 OH273151 8.661 3.209 8.697 0.0685 0.7612 -0.1156 +54363TIP3 H173152 8.753 3.180 8.697 0.2321 1.1917 -1.6250 +54363TIP3 H273153 8.651 3.257 8.779 1.3549 1.1466 -0.1592 +54364TIP3 OH273154 3.731 5.690 9.431 -0.3345 -0.4139 0.1335 +54364TIP3 H173155 3.800 5.641 9.477 0.3010 -0.5387 -0.9216 +54364TIP3 H273156 3.673 5.622 9.397 -0.7787 -0.3227 0.6966 +54365TIP3 OH273157 0.978 7.196 9.940 -0.3147 -0.5172 -0.6293 +54365TIP3 H173158 0.949 7.145 10.015 0.7669 1.1830 1.0300 +54365TIP3 H273159 1.054 7.149 9.906 1.2385 0.3448 1.4438 +54366TIP3 OH273160 9.707 2.663 15.348 0.3079 0.0667 -0.3381 +54366TIP3 H173161 9.666 2.587 15.305 -2.0668 1.3551 -0.5214 +54366TIP3 H273162 9.767 2.624 15.411 -2.5743 -2.1590 1.3382 +54367TIP3 OH273163 2.359 1.236 14.488 -0.0420 -0.5052 -0.1335 +54367TIP3 H173164 2.321 1.264 14.404 -1.5833 -0.4170 0.5558 +54367TIP3 H273165 2.331 1.303 14.550 2.2702 0.1940 0.2445 +54368TIP3 OH273166 10.867 3.454 11.971 -0.0247 0.4375 0.3405 +54368TIP3 H173167 10.959 3.453 11.997 -0.2252 1.2302 1.1536 +54368TIP3 H273168 10.853 3.542 11.937 -0.4904 0.3300 0.2505 +54369TIP3 OH273169 4.320 6.669 14.649 0.7185 -0.3037 0.4598 +54369TIP3 H173170 4.268 6.592 14.674 -0.3917 0.1091 -0.4909 +54369TIP3 H273171 4.314 6.727 14.725 -2.2613 0.7586 -0.4305 +54370TIP3 OH273172 1.775 3.712 10.270 -0.6812 -0.0891 0.3417 +54370TIP3 H173173 1.825 3.737 10.348 -1.2270 -1.7356 1.2651 +54370TIP3 H273174 1.835 3.727 10.197 0.5441 -0.3383 1.2654 +54371TIP3 OH273175 10.756 8.895 12.331 -0.0957 -0.1709 0.2499 +54371TIP3 H173176 10.772 8.808 12.366 3.1247 -0.5025 -1.6476 +54371TIP3 H273177 10.688 8.882 12.264 0.6836 -1.3674 -0.3426 +54372TIP3 OH273178 8.790 8.023 14.699 0.1831 -0.6662 0.0634 +54372TIP3 H173179 8.717 7.995 14.754 0.0045 -2.5965 -1.0744 +54372TIP3 H273180 8.836 8.089 14.751 -0.6560 -1.5700 2.0315 +54373TIP3 OH273181 8.645 7.409 10.836 -0.1071 -0.4822 -0.6833 +54373TIP3 H173182 8.680 7.479 10.891 2.1600 -0.3498 -2.1481 +54373TIP3 H273183 8.553 7.431 10.823 -0.0604 0.8352 0.9167 +54374TIP3 OH273184 10.167 3.873 12.546 -0.1956 0.6515 0.1958 +54374TIP3 H173185 10.252 3.841 12.573 -0.7412 0.3390 1.6437 +54374TIP3 H273186 10.183 3.917 12.462 1.5987 1.6537 0.9966 +54375TIP3 OH273187 6.934 8.317 9.280 -0.2798 0.3090 0.5344 +54375TIP3 H173188 7.004 8.375 9.312 -0.1007 0.1050 0.5174 +54375TIP3 H273189 6.959 8.296 9.190 -0.6413 0.6601 0.3504 +54376TIP3 OH273190 9.833 8.260 14.212 0.2819 0.1343 -0.0040 +54376TIP3 H173191 9.772 8.187 14.225 1.1748 -0.9264 -1.4473 +54376TIP3 H273192 9.776 8.337 14.204 -0.7116 -0.4636 0.9384 +54377TIP3 OH273193 6.746 6.162 11.248 -0.6714 0.5637 -0.2022 +54377TIP3 H173194 6.783 6.249 11.235 -0.6863 0.7478 0.9156 +54377TIP3 H273195 6.733 6.128 11.159 1.4609 0.7876 -0.6730 +54378TIP3 OH273196 1.647 4.611 9.428 0.2956 0.6507 0.0497 +54378TIP3 H173197 1.719 4.657 9.472 -1.1661 0.9522 2.2827 +54378TIP3 H273198 1.685 4.580 9.346 4.9509 -4.4212 3.4114 +54379TIP3 OH273199 5.687 8.848 11.899 -0.1529 -0.3595 -0.1721 +54379TIP3 H173200 5.754 8.846 11.967 -0.1374 -0.2385 -0.1835 +54379TIP3 H273201 5.731 8.886 11.823 -0.4804 0.5798 0.0947 +54380TIP3 OH273202 8.022 10.117 14.499 -0.0343 0.1437 0.2310 +54380TIP3 H173203 8.014 10.128 14.594 0.9719 -0.3603 0.3835 +54380TIP3 H273204 8.017 10.023 14.485 -2.4531 0.2996 -0.4650 +54381TIP3 OH273205 7.450 8.671 11.917 -0.0416 -0.1969 0.7274 +54381TIP3 H173206 7.480 8.709 12.000 -0.8702 1.4737 0.3129 +54381TIP3 H273207 7.451 8.744 11.855 -1.3533 -0.9322 -0.2239 +54382TIP3 OH273208 4.090 7.762 9.784 -0.5793 0.1021 -0.3323 +54382TIP3 H173209 4.037 7.804 9.716 0.9037 -0.0793 -1.6656 +54382TIP3 H273210 4.121 7.681 9.743 1.9753 0.9407 -0.2042 +54383TIP3 OH273211 8.463 0.810 8.803 0.0333 -1.0529 -0.0725 +54383TIP3 H173212 8.454 0.902 8.828 -0.7457 -0.6685 -1.6147 +54383TIP3 H273213 8.448 0.762 8.884 -0.2140 0.1590 0.6333 +54384TIP3 OH273214 0.223 6.845 11.250 0.1802 0.6537 0.8195 +54384TIP3 H173215 0.235 6.932 11.288 0.3552 0.5926 0.9034 +54384TIP3 H273216 0.191 6.862 11.162 -1.4334 0.7890 1.3874 +54385TIP3 OH273217 9.648 9.043 12.663 -0.0755 -0.1919 0.2784 +54385TIP3 H173218 9.615 8.953 12.664 0.4474 -0.4042 -0.4976 +54385TIP3 H273219 9.724 9.041 12.721 1.5908 -0.9532 -1.7516 +54386TIP3 OH273220 3.718 1.129 12.857 -0.2219 0.0504 0.1115 +54386TIP3 H173221 3.810 1.137 12.879 -0.3688 1.2559 0.3180 +54386TIP3 H273222 3.706 1.185 12.780 -1.0256 0.9168 0.8344 +54387TIP3 OH273223 4.749 2.504 8.042 0.2925 0.2886 -0.2201 +54387TIP3 H173224 4.803 2.444 8.094 0.9644 0.9683 -0.1126 +54387TIP3 H273225 4.801 2.585 8.037 0.0291 0.4016 -1.5349 +54388TIP3 OH273226 0.250 2.890 10.343 -0.7161 -0.3654 -0.0157 +54388TIP3 H173227 0.156 2.883 10.323 -0.9604 0.6464 0.6587 +54388TIP3 H273228 0.255 2.876 10.438 -0.5905 2.2925 0.4663 +54389TIP3 OH273229 3.529 3.704 9.378 -0.3771 -0.1477 -0.8431 +54389TIP3 H173230 3.477 3.713 9.458 -1.5217 0.4571 -1.6175 +54389TIP3 H273231 3.571 3.790 9.367 1.5815 -0.9183 0.2755 +54390TIP3 OH273232 7.155 6.299 8.522 -0.2805 0.1351 0.3399 +54390TIP3 H173233 7.114 6.370 8.473 0.1062 -1.3793 -2.3877 +54390TIP3 H273234 7.085 6.236 8.537 -0.1920 0.1772 0.9831 +54391TIP3 OH273235 9.456 0.238 8.918 0.4714 -0.3707 -0.3179 +54391TIP3 H173236 9.540 0.230 8.962 0.7434 2.1607 -0.2503 +54391TIP3 H273237 9.465 0.184 8.839 0.6018 -3.4964 1.6502 +54392TIP3 OH273238 6.909 0.705 7.347 0.2174 -0.0203 0.3191 +54392TIP3 H173239 6.935 0.791 7.381 -2.3512 0.3428 1.6276 +54392TIP3 H273240 6.840 0.724 7.284 -0.8333 -1.0881 1.0886 +54393TIP3 OH273241 8.448 4.342 15.043 0.4697 -0.0343 0.1980 +54393TIP3 H173242 8.505 4.337 14.967 1.1787 -1.1253 0.7816 +54393TIP3 H273243 8.490 4.287 15.109 -1.2903 -0.9419 0.6225 +54394TIP3 OH273244 0.283 1.227 12.162 -0.2650 0.5275 -0.0782 +54394TIP3 H173245 0.274 1.307 12.111 -1.1752 0.9447 0.6985 +54394TIP3 H273246 0.194 1.207 12.191 0.1359 -0.0231 0.8316 +54395TIP3 OH273247 9.247 2.225 11.622 -0.4219 0.1603 0.5554 +54395TIP3 H173248 9.155 2.252 11.624 -0.2004 1.4270 -1.8455 +54395TIP3 H273249 9.287 2.271 11.695 -1.5137 0.3673 1.0475 +54396TIP3 OH273250 0.570 3.144 11.206 -0.2728 0.2420 0.0449 +54396TIP3 H173251 0.641 3.202 11.180 1.1491 -0.4956 1.9929 +54396TIP3 H273252 0.509 3.146 11.133 0.3423 3.1295 -0.5048 +54397TIP3 OH273253 0.761 1.906 14.648 -0.1974 0.2448 -0.0920 +54397TIP3 H173254 0.725 1.820 14.628 1.2812 -0.7685 1.3474 +54397TIP3 H273255 0.685 1.965 14.645 -1.1812 -1.0084 -1.4286 +54398TIP3 OH273256 0.895 1.844 9.427 0.1310 -0.7079 0.1355 +54398TIP3 H173257 0.860 1.903 9.360 1.1062 -0.0181 0.2114 +54398TIP3 H273258 0.987 1.833 9.403 0.3953 -0.7729 1.1398 +54399TIP3 OH273259 9.711 4.710 11.515 0.5359 0.5389 -0.3876 +54399TIP3 H173260 9.633 4.655 11.512 -0.3021 1.6289 0.2373 +54399TIP3 H273261 9.686 4.789 11.468 0.9033 1.3050 0.6487 +54400TIP3 OH273262 6.142 3.012 13.026 0.2517 -0.0512 -0.2622 +54400TIP3 H173263 6.157 2.922 12.998 0.8690 -0.0249 -0.0345 +54400TIP3 H273264 6.209 3.063 12.980 -0.4403 0.3753 -0.8210 +54401TIP3 OH273265 10.166 8.794 9.949 0.1594 -0.0651 -0.0984 +54401TIP3 H173266 10.085 8.788 9.999 -0.6127 2.1565 -0.9624 +54401TIP3 H273267 10.234 8.805 10.015 0.0209 -3.1203 0.7104 +54402TIP3 OH273268 0.089 6.601 12.383 0.1541 0.0551 0.0045 +54402TIP3 H173269 0.180 6.577 12.363 0.1703 -0.5815 0.7700 +54402TIP3 H273270 0.096 6.679 12.438 0.3799 -1.1528 1.8055 +54403TIP3 OH273271 9.747 2.843 10.917 0.0249 0.0108 0.5403 +54403TIP3 H173272 9.672 2.786 10.900 0.2732 -0.2831 0.4039 +54403TIP3 H273273 9.818 2.783 10.940 0.6293 0.1591 -0.8240 +54404TIP3 OH273274 9.597 6.032 14.052 -0.3202 0.0278 0.6822 +54404TIP3 H173275 9.680 6.000 14.086 -0.0679 -0.8079 -0.6218 +54404TIP3 H273276 9.621 6.102 13.991 -0.4896 -0.6953 -0.2437 +54405TIP3 OH273277 9.783 4.307 9.350 0.3032 -0.1743 -0.2280 +54405TIP3 H173278 9.872 4.283 9.373 0.3406 0.9736 0.9578 +54405TIP3 H273279 9.742 4.332 9.433 -1.7948 -2.6407 -0.3930 +54406TIP3 OH273280 0.837 8.716 12.683 -0.0061 0.8303 0.5441 +54406TIP3 H173281 0.874 8.741 12.768 -1.8008 0.5209 1.4691 +54406TIP3 H273282 0.749 8.753 12.684 -0.8652 -1.0894 -0.2126 +54407TIP3 OH273283 2.742 7.192 10.371 -0.3638 0.0939 0.3438 +54407TIP3 H173284 2.652 7.160 10.360 -0.9691 1.1687 1.8020 +54407TIP3 H273285 2.733 7.286 10.385 0.7334 -0.0847 2.8148 +54408TIP3 OH273286 1.557 1.478 10.697 -0.8698 -0.1575 -0.2200 +54408TIP3 H173287 1.514 1.548 10.649 -1.4709 -1.0011 -0.9519 +54408TIP3 H273288 1.493 1.452 10.763 0.0933 1.2402 1.3245 +54409TIP3 OH273289 6.558 11.046 11.733 -0.2888 -0.0870 -0.1324 +54409TIP3 H173290 6.642 11.083 11.703 0.4377 -0.3564 1.4651 +54409TIP3 H273291 6.523 11.003 11.655 0.3710 1.1991 -1.2114 +54410TIP3 OH273292 6.247 10.534 11.904 0.0664 0.1099 0.0412 +54410TIP3 H173293 6.304 10.552 11.829 0.3534 -0.9185 0.0044 +54410TIP3 H273294 6.224 10.442 11.896 0.2460 -0.0694 1.3025 +54411TIP3 OH273295 6.940 9.767 11.466 -0.0820 0.1187 0.2519 +54411TIP3 H173296 6.895 9.750 11.549 -1.5312 0.3540 -0.4415 +54411TIP3 H273297 6.981 9.684 11.443 -2.8548 -1.1528 -0.6089 +54412TIP3 OH273298 0.218 5.307 13.097 -0.3239 0.0293 0.1447 +54412TIP3 H173299 0.173 5.371 13.153 -0.9194 0.2337 -0.5483 +54412TIP3 H273300 0.307 5.304 13.131 -1.2095 -1.6009 2.6065 +54413TIP3 OH273301 8.235 5.311 13.126 0.2555 0.5164 0.1496 +54413TIP3 H173302 8.150 5.331 13.163 -0.5027 0.1012 -1.2906 +54413TIP3 H273303 8.262 5.230 13.170 0.6682 1.4936 1.7562 +54414TIP3 OH273304 10.328 9.091 14.385 -0.3076 -0.1079 0.1050 +54414TIP3 H173305 10.245 9.046 14.399 0.2095 -1.0206 0.3801 +54414TIP3 H273306 10.390 9.044 14.441 0.7850 -0.6606 -1.5092 +54415TIP3 OH273307 8.261 0.795 8.019 0.5131 0.3344 -0.4436 +54415TIP3 H173308 8.310 0.851 7.959 -1.2314 0.2031 -2.0599 +54415TIP3 H273309 8.271 0.707 7.984 0.4481 0.0850 0.1474 +54416TIP3 OH273310 4.084 7.824 13.957 0.3787 0.0734 -0.2757 +54416TIP3 H173311 4.009 7.775 13.990 0.5519 0.6971 1.0982 +54416TIP3 H273312 4.156 7.760 13.956 0.6817 0.3011 1.8030 +54417TIP3 OH273313 1.074 3.188 8.340 0.2396 -0.0674 -0.4437 +54417TIP3 H173314 1.084 3.104 8.295 0.4124 0.1363 -0.7864 +54417TIP3 H273315 1.069 3.165 8.433 -1.0072 -0.5677 -0.6115 +54418TIP3 OH273316 7.267 10.783 11.285 -0.3800 0.1377 0.5577 +54418TIP3 H173317 7.340 10.730 11.251 -1.0148 0.0145 -0.6744 +54418TIP3 H273318 7.307 10.840 11.351 0.3928 -1.5985 1.6551 +54419TIP3 OH273319 10.790 5.038 15.195 -0.7782 -0.5384 0.0565 +54419TIP3 H173320 10.732 5.026 15.119 -3.2598 -0.2176 1.7788 +54419TIP3 H273321 10.779 4.958 15.247 0.1224 -0.3375 0.5878 +54420TIP3 OH273322 11.406 10.513 9.316 -0.2453 0.5533 0.3202 +54420TIP3 H173323 11.339 10.501 9.249 -0.0363 0.0514 0.1946 +54420TIP3 H273324 11.359 10.551 9.390 -0.2817 2.0829 -0.4592 +54421TIP3 OH273325 10.508 10.309 14.257 0.1212 -0.2506 -0.0579 +54421TIP3 H173326 10.419 10.315 14.224 0.3012 -0.5576 -0.6089 +54421TIP3 H273327 10.562 10.350 14.189 0.3293 0.6731 0.6264 +54422TIP3 OH273328 7.218 4.090 12.285 -0.6306 -0.0901 0.1044 +54422TIP3 H173329 7.213 4.060 12.194 -0.8590 1.2291 -0.3334 +54422TIP3 H273330 7.130 4.123 12.303 -0.2413 0.8137 0.3854 +54423TIP3 OH273331 8.967 0.891 10.247 -0.8645 -0.5568 0.4746 +54423TIP3 H173332 8.972 0.812 10.301 -0.1772 -0.6804 0.2363 +54423TIP3 H273333 8.912 0.866 10.173 1.0012 -1.4961 -0.6888 +54424TIP3 OH273334 4.761 0.738 11.563 0.1618 0.0786 -0.4284 +54424TIP3 H173335 4.701 0.785 11.507 0.6123 0.0835 -0.9147 +54424TIP3 H273336 4.803 0.674 11.506 -0.3942 -0.8794 0.2086 +54425TIP3 OH273337 5.619 2.327 8.444 -0.3740 0.0109 0.0937 +54425TIP3 H173338 5.541 2.382 8.432 -1.3367 -0.9142 1.7607 +54425TIP3 H273339 5.603 2.281 8.526 0.4780 -2.6338 -1.1338 +54426TIP3 OH273340 10.597 5.159 13.080 -0.1570 0.2378 1.0926 +54426TIP3 H173341 10.628 5.105 13.007 0.2798 0.7670 0.8819 +54426TIP3 H273342 10.537 5.102 13.128 -0.9985 0.1077 -0.0821 +54427TIP3 OH273343 9.578 8.055 8.088 -0.0500 0.4959 -0.4590 +54427TIP3 H173344 9.549 7.966 8.067 -0.8667 0.3761 0.9991 +54427TIP3 H273345 9.538 8.110 8.020 -0.7045 -0.1060 -0.5757 +54428TIP3 OH273346 9.783 5.120 10.388 -1.2048 0.2609 0.2491 +54428TIP3 H173347 9.843 5.150 10.456 -0.1228 -0.5787 -0.2980 +54428TIP3 H273348 9.806 5.172 10.311 -1.9934 0.7670 0.3482 +54429TIP3 OH273349 0.626 1.699 14.889 0.1826 -0.8026 -0.1945 +54429TIP3 H173350 0.555 1.673 14.948 -0.0800 -0.8728 -0.5350 +54429TIP3 H273351 0.608 1.790 14.868 -0.0144 -0.9246 -0.5667 +54430TIP3 OH273352 5.631 1.411 13.042 0.2174 -0.4975 -0.5933 +54430TIP3 H173353 5.615 1.317 13.051 -1.0869 -0.4396 -1.8388 +54430TIP3 H273354 5.684 1.434 13.117 -0.3330 -2.0349 0.3133 +54431TIP3 OH273355 7.126 5.402 9.228 -0.1982 -0.1027 -0.2445 +54431TIP3 H173356 7.072 5.384 9.150 0.7123 -2.8995 -0.3537 +54431TIP3 H273357 7.073 5.371 9.301 0.1483 -0.2935 -0.0736 +54432TIP3 OH273358 5.939 1.317 10.809 -0.7742 0.4427 0.3711 +54432TIP3 H173359 5.863 1.258 10.812 -0.8596 0.5677 0.7411 +54432TIP3 H273360 5.904 1.398 10.771 -1.0623 0.8363 1.4554 +54433TIP3 OH273361 8.621 2.770 11.587 -0.1464 0.0125 -0.6354 +54433TIP3 H173362 8.691 2.719 11.546 0.8850 1.9729 -1.4732 +54433TIP3 H273363 8.637 2.761 11.681 1.4167 0.6015 -0.8106 +54434TIP3 OH273364 11.051 6.031 8.426 -0.1807 -0.4432 -0.1616 +54434TIP3 H173365 11.134 5.992 8.398 -0.4112 -0.5053 -0.7627 +54434TIP3 H273366 11.027 5.981 8.505 0.7744 0.1347 0.5191 +54435TIP3 OH273367 6.955 0.051 9.671 -0.3138 0.5151 0.2762 +54435TIP3 H173368 6.886 0.005 9.719 -0.4907 2.2282 1.7862 +54435TIP3 H273369 6.926 0.142 9.671 0.0378 0.6905 -2.5723 +54436TIP3 OH273370 1.448 8.165 13.744 0.2653 -0.1331 -0.4450 +54436TIP3 H173371 1.471 8.140 13.655 0.9655 -0.5055 -0.1695 +54436TIP3 H273372 1.482 8.253 13.755 0.9349 -0.4045 -0.2802 +54437TIP3 OH273373 11.105 7.816 7.514 -0.0997 -0.1961 0.3602 +54437TIP3 H173374 11.029 7.875 7.516 1.2864 1.7385 -0.3695 +54437TIP3 H273375 11.140 7.820 7.603 1.0145 1.6340 -0.0875 +54438TIP3 OH273376 4.991 4.160 15.574 -0.0833 0.1832 -0.3763 +54438TIP3 H173377 4.944 4.243 15.561 0.2933 0.4868 0.1549 +54438TIP3 H273378 5.084 4.183 15.564 0.0799 0.0096 0.6936 +54439TIP3 OH273379 10.896 0.456 11.760 -0.4946 0.0257 0.4985 +54439TIP3 H173380 10.855 0.377 11.794 0.2172 -0.1657 0.9234 +54439TIP3 H273381 10.923 0.505 11.838 -1.4142 0.9535 0.2554 +54440TIP3 OH273382 0.665 3.139 10.684 0.0018 0.6381 -0.2097 +54440TIP3 H173383 0.612 3.083 10.739 0.4667 0.7289 0.3353 +54440TIP3 H273384 0.751 3.096 10.680 0.2065 1.0408 -0.2100 +54441TIP3 OH273385 8.265 4.474 8.516 -0.2846 0.1156 -0.1515 +54441TIP3 H173386 8.338 4.441 8.465 0.3158 2.9219 -1.2898 +54441TIP3 H273387 8.191 4.419 8.491 1.3489 -3.0598 1.3143 +54442TIP3 OH273388 2.747 0.193 10.948 -0.3162 -0.0858 -0.3171 +54442TIP3 H173389 2.766 0.116 10.895 0.9005 -0.1582 0.1752 +54442TIP3 H273390 2.778 0.266 10.895 -1.3379 0.0640 -0.7229 +54443TIP3 OH273391 10.045 9.842 8.919 -0.0089 0.4379 0.0667 +54443TIP3 H173392 10.063 9.936 8.910 -0.5417 0.5148 -0.2615 +54443TIP3 H273393 10.079 9.819 9.005 0.1426 0.9340 0.1426 +54444TIP3 OH273394 7.250 10.672 13.163 0.3754 -0.4156 -0.2294 +54444TIP3 H173395 7.212 10.690 13.077 2.0129 -0.6221 -1.0521 +54444TIP3 H273396 7.309 10.745 13.179 0.9521 -0.9570 0.1681 +54445TIP3 OH273397 10.123 5.086 7.524 0.1562 0.5378 -0.2822 +54445TIP3 H173398 10.031 5.080 7.550 0.5543 2.8907 2.3106 +54445TIP3 H273399 10.125 5.158 7.461 0.2757 1.0473 0.2899 +54446TIP3 OH273400 10.707 1.106 12.832 0.2212 0.2185 0.0670 +54446TIP3 H173401 10.674 1.181 12.782 -0.8299 -0.5691 -0.4617 +54446TIP3 H273402 10.635 1.083 12.891 1.3390 0.9511 1.7985 +54447TIP3 OH273403 6.061 3.982 7.132 -0.2385 0.0136 0.6176 +54447TIP3 H173404 6.029 4.061 7.176 -0.2823 0.5224 -0.3176 +54447TIP3 H273405 6.008 3.911 7.169 0.0873 0.3462 1.7727 +54448TIP3 OH273406 11.554 0.636 13.213 -0.1833 0.4176 0.1393 +54448TIP3 H173407 11.578 0.564 13.155 -0.8346 -0.4087 0.8828 +54448TIP3 H273408 11.523 0.705 13.154 0.4644 0.1130 -0.5747 +54449TIP3 OH273409 11.194 2.993 8.067 0.0078 0.6061 -0.2683 +54449TIP3 H173410 11.245 3.070 8.091 0.4469 0.1561 0.2918 +54449TIP3 H273411 11.140 3.021 7.994 -1.5579 2.1384 1.3682 +54450TIP3 OH273412 8.547 2.579 9.442 -0.1638 -0.4746 0.5298 +54450TIP3 H173413 8.539 2.581 9.537 0.7747 1.4510 0.6204 +54450TIP3 H273414 8.634 2.616 9.425 -1.6084 2.4814 -1.1659 +54451TIP3 OH273415 7.600 9.296 12.578 0.5630 -0.1534 0.7603 +54451TIP3 H173416 7.507 9.320 12.576 0.5088 -0.2407 1.6174 +54451TIP3 H273417 7.611 9.236 12.504 0.5426 1.8711 -0.9795 +54452TIP3 OH273418 3.935 2.693 9.582 0.7085 -0.0101 0.5926 +54452TIP3 H173419 3.948 2.739 9.665 1.1139 -0.7534 0.9580 +54452TIP3 H273420 3.958 2.602 9.602 -0.0912 -0.3743 -0.1022 +54453TIP3 OH273421 6.185 8.023 12.705 0.7386 0.1115 0.3169 +54453TIP3 H173422 6.229 7.939 12.690 0.1189 -0.7503 2.7756 +54453TIP3 H273423 6.256 8.085 12.721 1.2572 -1.0458 3.2137 +54454TIP3 OH273424 9.000 7.420 12.122 -0.3415 -0.1996 0.5501 +54454TIP3 H173425 8.930 7.361 12.093 -2.0819 1.1522 1.8200 +54454TIP3 H273426 9.045 7.372 12.192 -0.1072 -0.9922 -0.1309 +54455TIP3 OH273427 7.410 3.982 10.892 0.1034 0.4746 0.3851 +54455TIP3 H173428 7.365 4.057 10.853 -1.3531 -1.2223 -1.4823 +54455TIP3 H273429 7.489 3.972 10.839 -0.7752 -0.5080 -0.8180 +54456TIP3 OH273430 4.868 3.395 15.337 0.3817 0.6700 -0.9143 +54456TIP3 H173431 4.949 3.365 15.294 0.6177 -1.2068 0.6499 +54456TIP3 H273432 4.892 3.402 15.430 -2.0029 -3.6776 0.3244 +54457TIP3 OH273433 9.590 8.179 8.923 -0.1778 -0.0795 0.5833 +54457TIP3 H173434 9.601 8.267 8.961 1.8065 -0.3162 0.6892 +54457TIP3 H273435 9.506 8.183 8.877 0.2095 2.1413 -0.0789 +54458TIP3 OH273436 5.132 0.174 8.428 0.2654 -0.2636 0.1251 +54458TIP3 H173437 5.050 0.127 8.411 -1.8529 3.0188 0.2704 +54458TIP3 H273438 5.135 0.183 8.523 0.7868 -0.3358 0.1175 +54459TIP3 OH273439 11.444 5.660 10.592 -0.2379 -0.3750 0.7985 +54459TIP3 H173440 11.409 5.726 10.532 -1.2659 -0.9743 0.7041 +54459TIP3 H273441 11.367 5.629 10.641 -0.1517 -2.7176 -0.3777 +54460TIP3 OH273442 0.357 5.030 13.022 0.2054 0.2274 -0.1794 +54460TIP3 H173443 0.332 5.123 13.019 0.2585 0.3667 2.1016 +54460TIP3 H273444 0.450 5.031 13.046 -0.4480 -0.3482 2.8172 +54461TIP3 OH273445 5.607 1.246 15.101 -0.1671 0.0353 0.0734 +54461TIP3 H173446 5.585 1.331 15.139 -1.5603 -0.8626 1.4311 +54461TIP3 H273447 5.664 1.205 15.166 -0.2097 -0.3894 -0.1557 +54462TIP3 OH273448 8.102 1.401 13.388 0.2118 0.0271 0.1182 +54462TIP3 H173449 8.109 1.360 13.301 0.7696 0.7504 -0.1834 +54462TIP3 H273450 8.190 1.432 13.407 0.0213 0.1509 0.8130 +54463TIP3 OH273451 4.941 6.072 9.594 0.2082 -0.0792 -0.8304 +54463TIP3 H173452 4.847 6.080 9.609 0.1426 -0.3919 -1.0572 +54463TIP3 H273453 4.955 6.110 9.507 0.3347 0.2225 -0.6803 +54464TIP3 OH273454 7.992 10.892 14.400 0.2182 -0.7754 0.1193 +54464TIP3 H173455 7.966 10.835 14.328 0.9847 -2.6737 1.2667 +54464TIP3 H273456 7.929 10.873 14.470 -0.9143 1.5094 -0.1944 +54465TIP3 OH273457 7.382 6.565 14.436 -0.0937 0.0097 -0.1940 +54465TIP3 H173458 7.475 6.575 14.456 -0.4485 -0.7912 2.2082 +54465TIP3 H273459 7.379 6.562 14.340 2.2357 0.8670 -0.3799 +54466TIP3 OH273460 5.136 11.552 10.122 0.4319 0.6744 -1.0684 +54466TIP3 H173461 5.212 11.600 10.154 0.8189 1.0134 -2.4245 +54466TIP3 H273462 5.130 11.576 10.029 -0.2264 -0.7945 -1.4315 +54467TIP3 OH273463 3.455 9.025 8.104 -0.6878 -0.0567 0.3493 +54467TIP3 H173464 3.522 8.977 8.151 0.3654 -0.7251 -1.7037 +54467TIP3 H273465 3.429 9.095 8.163 0.3812 -0.9710 1.9651 +54468TIP3 OH273466 7.342 2.220 8.034 0.0677 -0.6678 -0.3157 +54468TIP3 H173467 7.401 2.174 8.093 -0.4455 0.1930 0.9152 +54468TIP3 H273468 7.267 2.162 8.024 1.0364 -1.7342 -1.8276 +54469TIP3 OH273469 7.615 0.006 12.201 0.2524 0.4255 0.1699 +54469TIP3 H173470 7.650 0.092 12.222 0.9441 0.4124 -0.8706 +54469TIP3 H273471 7.660 -0.053 12.261 -0.1706 0.7625 0.8354 +54470TIP3 OH273472 1.544 4.263 7.251 -0.1163 -0.3833 -0.2381 +54470TIP3 H173473 1.636 4.248 7.274 0.0916 0.1875 -0.6825 +54470TIP3 H273474 1.513 4.178 7.218 0.2292 -0.5950 -0.0281 +54471TIP3 OH273475 2.735 9.307 12.451 0.9060 -0.4396 0.0421 +54471TIP3 H173476 2.715 9.246 12.380 0.3524 0.7854 -0.8884 +54471TIP3 H273477 2.729 9.254 12.530 -0.2074 -1.4490 -0.6827 +54472TIP3 OH273478 3.938 2.656 9.287 -0.2174 0.1645 0.9499 +54472TIP3 H173479 4.000 2.585 9.301 -0.7684 -0.5815 -0.1648 +54472TIP3 H273480 3.926 2.696 9.373 0.6434 -0.6462 1.4598 +54473TIP3 OH273481 3.328 0.315 10.810 0.0567 -0.2840 -0.2891 +54473TIP3 H173482 3.255 0.318 10.748 -0.1003 -1.1432 -0.1651 +54473TIP3 H273483 3.311 0.236 10.863 -0.5350 1.1129 1.7284 +54474TIP3 OH273484 8.152 10.788 11.814 0.4905 0.1681 -0.3656 +54474TIP3 H173485 8.163 10.875 11.776 1.8816 1.2650 2.3112 +54474TIP3 H273486 8.233 10.773 11.863 -0.3639 -1.9889 0.5054 +54475TIP3 OH273487 11.144 8.617 10.565 -0.4136 -0.2799 -0.1103 +54475TIP3 H173488 11.149 8.543 10.626 0.5925 0.0864 0.2653 +54475TIP3 H273489 11.050 8.634 10.555 -0.6248 1.1132 3.1306 +54476TIP3 OH273490 9.702 4.778 12.672 0.2782 0.3775 -0.3261 +54476TIP3 H173491 9.630 4.763 12.734 -0.3610 0.1082 -1.1096 +54476TIP3 H273492 9.778 4.795 12.727 0.0710 -1.3695 0.5784 +54477TIP3 OH273493 7.546 5.949 13.164 -0.3891 0.9731 0.4050 +54477TIP3 H173494 7.496 6.027 13.189 -0.6049 1.3132 -1.0110 +54477TIP3 H273495 7.485 5.876 13.174 -0.4026 1.0654 1.0471 +54478TIP3 OH273496 3.750 2.019 14.136 0.3932 -0.3084 0.3649 +54478TIP3 H173497 3.759 1.946 14.197 -0.5903 -0.5636 0.2236 +54478TIP3 H273498 3.698 1.983 14.064 -0.1833 0.5488 0.3402 +54479TIP3 OH273499 5.960 10.996 11.910 0.6516 -0.1105 -0.5177 +54479TIP3 H173500 5.972 10.956 11.824 0.4202 1.3246 -1.2484 +54479TIP3 H273501 5.954 11.089 11.892 -1.2527 0.0872 0.8506 +54480TIP3 OH273502 9.688 0.633 13.682 -0.0632 0.4538 -0.1303 +54480TIP3 H173503 9.747 0.559 13.698 -1.1975 0.0779 2.9281 +54480TIP3 H273504 9.676 0.674 13.768 -2.5750 1.7681 -0.9921 +54481TIP3 OH273505 9.753 10.203 7.744 -0.1520 -0.5039 0.2379 +54481TIP3 H173506 9.665 10.231 7.719 -0.6928 -1.3148 1.2015 +54481TIP3 H273507 9.809 10.276 7.718 -1.2139 0.3927 0.4015 +54482TIP3 OH273508 4.077 2.475 14.331 0.5042 0.1789 -0.3843 +54482TIP3 H173509 4.059 2.564 14.301 -0.9213 -0.4673 -1.5956 +54482TIP3 H273510 4.169 2.461 14.311 1.1622 1.8428 1.1644 +54483TIP3 OH273511 9.188 8.062 7.806 0.6530 -0.0712 0.2932 +54483TIP3 H173512 9.127 8.133 7.826 0.2532 -0.6663 1.2372 +54483TIP3 H273513 9.161 8.030 7.721 -0.9050 -0.8834 1.0645 +54484TIP3 OH273514 6.271 7.940 12.362 -0.0054 0.0833 -0.2903 +54484TIP3 H173515 6.330 7.901 12.297 0.7513 0.7947 -0.0546 +54484TIP3 H273516 6.328 7.998 12.413 -0.5489 -0.5632 1.1057 +54485TIP3 OH273517 4.024 10.500 13.874 0.3403 0.0845 0.1633 +54485TIP3 H173518 3.935 10.467 13.858 0.4734 0.2972 -1.1864 +54485TIP3 H273519 4.017 10.554 13.953 -0.8644 0.5661 -0.2542 +54486TIP3 OH273520 6.398 8.262 11.402 0.2381 -0.0850 -0.0046 +54486TIP3 H173521 6.359 8.250 11.488 -0.3596 0.5987 -0.1761 +54486TIP3 H273522 6.492 8.252 11.417 0.2217 0.9779 0.8961 +54487TIP3 OH273523 7.682 9.838 7.588 0.0576 -0.1211 -0.6955 +54487TIP3 H173524 7.649 9.807 7.673 2.5043 1.7289 1.0577 +54487TIP3 H273525 7.742 9.769 7.560 0.7953 0.1786 0.1182 +54488TIP3 OH273526 9.561 6.254 8.535 -0.8128 0.4725 -0.2854 +54488TIP3 H173527 9.602 6.323 8.484 0.6987 -1.5681 -2.0096 +54488TIP3 H273528 9.611 6.250 8.616 -2.2091 2.6524 0.7918 +54489TIP3 OH273529 2.298 9.637 8.423 0.4888 -0.6898 -0.3702 +54489TIP3 H173530 2.238 9.693 8.472 1.7246 -0.1734 0.6198 +54489TIP3 H273531 2.284 9.549 8.459 -0.7904 -0.8808 -1.2769 +54490TIP3 OH273532 7.462 7.386 15.006 -0.3489 0.0256 -0.0305 +54490TIP3 H173533 7.483 7.448 14.937 -2.6187 1.7072 0.6414 +54490TIP3 H273534 7.429 7.309 14.960 2.3123 -0.7147 -0.8689 +54491TIP3 OH273535 9.312 6.550 13.842 0.0980 -0.3334 0.0194 +54491TIP3 H173536 9.388 6.607 13.827 0.5244 -0.5327 1.2988 +54491TIP3 H273537 9.280 6.530 13.754 0.8257 0.6850 -0.5081 +54492TIP3 OH273538 10.651 11.305 7.994 0.0332 0.2918 0.3961 +54492TIP3 H173539 10.695 11.384 7.963 -0.3150 -0.0457 -1.0576 +54492TIP3 H273540 10.711 11.234 7.973 -1.3889 -0.2542 -2.2761 +54493TIP3 OH273541 4.556 3.974 13.532 -0.2756 0.1325 1.0986 +54493TIP3 H173542 4.603 3.958 13.613 -0.4652 0.5143 1.2851 +54493TIP3 H273543 4.586 4.059 13.502 -1.0628 0.5226 1.3807 +54494TIP3 OH273544 3.914 7.613 10.440 -0.2750 -0.5569 -0.3150 +54494TIP3 H173545 3.892 7.598 10.532 -1.2278 -0.0850 -0.4564 +54494TIP3 H273546 4.002 7.651 10.443 -0.5329 0.0150 0.4452 +54495TIP3 OH273547 0.496 10.904 8.624 0.1950 -0.3282 0.3739 +54495TIP3 H173548 0.430 10.963 8.660 0.1227 -0.7980 1.0379 +54495TIP3 H273549 0.448 10.823 8.607 0.4192 -0.3896 0.0341 +54496TIP3 OH273550 4.588 7.383 9.597 -0.7006 0.2525 -0.6403 +54496TIP3 H173551 4.629 7.412 9.516 -0.3217 -0.0100 -0.5444 +54496TIP3 H273552 4.536 7.458 9.626 -1.7857 -0.0499 -1.7382 +54497TIP3 OH273553 2.432 8.511 9.192 0.0254 0.4817 -0.0367 +54497TIP3 H173554 2.465 8.502 9.103 -1.8359 1.5112 -0.8867 +54497TIP3 H273555 2.505 8.548 9.241 0.5341 1.5959 -1.5581 +54498TIP3 OH273556 9.696 4.544 12.892 -0.1809 -0.2465 -0.6332 +54498TIP3 H173557 9.656 4.459 12.874 -0.3667 -0.3343 0.1598 +54498TIP3 H273558 9.628 4.608 12.871 -0.1928 -0.3216 -0.8150 +54499TIP3 OH273559 8.105 11.248 13.096 0.0896 -0.2655 0.7693 +54499TIP3 H173560 8.115 11.210 13.183 -0.3638 -3.8214 -0.5662 +54499TIP3 H273561 8.011 11.263 13.087 0.3479 2.2654 1.6141 +54500TIP3 OH273562 4.312 2.065 14.161 -0.1393 0.4155 0.4558 +54500TIP3 H173563 4.256 2.013 14.219 -2.7310 1.5355 -0.8639 +54500TIP3 H273564 4.319 2.150 14.205 -1.5950 1.0663 -0.5013 +54501TIP3 OH273565 8.480 7.592 12.474 -0.5957 0.4247 -0.0335 +54501TIP3 H173566 8.494 7.582 12.379 -0.1891 0.7946 -0.0156 +54501TIP3 H273567 8.565 7.619 12.508 -0.5761 -0.3197 0.5385 +54502TIP3 OH273568 6.310 9.056 14.734 -0.5968 -0.5863 0.3354 +54502TIP3 H173569 6.283 9.047 14.643 1.1793 -0.3972 -0.2499 +54502TIP3 H273570 6.300 8.968 14.771 1.5409 -1.4462 -0.9319 +54503TIP3 OH273571 9.511 7.943 12.465 -0.1881 -0.4737 0.1863 +54503TIP3 H173572 9.465 7.910 12.388 1.9431 -2.0939 -0.5167 +54503TIP3 H273573 9.590 7.984 12.430 0.2590 -0.2041 1.4498 +54504TIP3 OH273574 11.512 0.721 9.181 0.6895 -0.1833 -0.2075 +54504TIP3 H173575 11.510 0.696 9.089 0.1401 0.4694 -0.3778 +54504TIP3 H273576 11.605 0.719 9.204 0.7821 -0.9055 -0.6131 +54505TIP3 OH273577 1.656 4.373 14.145 0.3559 0.3110 0.3757 +54505TIP3 H173578 1.618 4.321 14.216 -0.7512 0.6532 0.0499 +54505TIP3 H273579 1.724 4.317 14.108 -0.7620 -0.8960 0.0866 +54506TIP3 OH273580 1.651 8.074 10.942 -0.6716 -0.3260 0.1745 +54506TIP3 H173581 1.741 8.099 10.921 -0.1978 -2.2151 -0.2592 +54506TIP3 H273582 1.654 8.053 11.036 -0.3547 -1.4652 -0.0721 +54507TIP3 OH273583 6.278 7.933 15.203 0.2569 0.1310 -0.1730 +54507TIP3 H173584 6.206 7.971 15.254 0.0754 -0.1394 -0.2254 +54507TIP3 H273585 6.237 7.861 15.154 0.4049 0.4762 -0.8103 +54508TIP3 OH273586 10.901 3.279 10.789 0.0853 -0.0616 -0.1174 +54508TIP3 H173587 10.822 3.330 10.770 0.1525 -0.0337 -0.3253 +54508TIP3 H273588 10.882 3.192 10.755 0.2543 0.0224 -0.4322 +54509TIP3 OH273589 6.917 4.751 11.403 0.0372 0.1166 0.4689 +54509TIP3 H173590 6.892 4.659 11.397 -1.6262 0.5384 0.6333 +54509TIP3 H273591 6.974 4.766 11.328 1.4111 -1.3483 1.1521 +54510TIP3 OH273592 0.980 3.817 12.788 0.1094 0.0437 -0.1568 +54510TIP3 H173593 0.965 3.781 12.700 -0.1380 0.7252 -0.3954 +54510TIP3 H273594 1.029 3.748 12.833 -0.1839 -0.5151 -0.6719 +54511TIP3 OH273595 8.686 0.784 9.001 0.2903 0.4240 0.2117 +54511TIP3 H173596 8.703 0.690 8.989 3.2318 0.9186 -0.3755 +54511TIP3 H273597 8.665 0.793 9.094 -0.5607 -0.8460 0.1749 +54512TIP3 OH273598 6.969 4.515 8.813 -0.1269 0.2903 0.7123 +54512TIP3 H173599 7.040 4.474 8.764 0.2540 1.1592 0.5104 +54512TIP3 H273600 6.893 4.460 8.796 0.0874 0.3671 -0.5584 +54513TIP3 OH273601 0.893 0.756 9.328 0.1077 0.2685 -0.0724 +54513TIP3 H173602 0.855 0.776 9.243 -0.6525 0.0863 0.2231 +54513TIP3 H273603 0.891 0.839 9.376 -0.1833 0.1918 0.0468 +54514TIP3 OH273604 6.326 2.886 13.587 0.1853 0.1944 0.5441 +54514TIP3 H173605 6.278 2.842 13.657 0.4698 2.4183 2.2331 +54514TIP3 H273606 6.264 2.891 13.515 -0.4291 -1.3395 0.9285 +54515TIP3 OH273607 1.748 9.827 10.108 -0.2248 -0.1448 0.2018 +54515TIP3 H173608 1.759 9.818 10.013 0.4874 1.7449 0.0578 +54515TIP3 H273609 1.821 9.778 10.145 -0.5556 -0.9698 -0.2183 +54516TIP3 OH273610 9.196 3.117 9.185 0.4068 -0.2495 0.2870 +54516TIP3 H173611 9.131 3.166 9.236 0.6417 -0.9494 1.2970 +54516TIP3 H273612 9.228 3.179 9.120 -0.2473 0.5351 0.7024 +54517TIP3 OH273613 10.321 8.565 11.419 -0.5394 -0.9548 -0.3259 +54517TIP3 H173614 10.227 8.550 11.425 -0.5897 -0.7011 -0.4534 +54517TIP3 H273615 10.339 8.568 11.325 -0.2719 -1.7985 -0.3116 +54518TIP3 OH273616 0.397 7.469 10.760 -0.1274 -0.4352 0.1139 +54518TIP3 H173617 0.438 7.388 10.731 0.9995 0.1249 0.0674 +54518TIP3 H273618 0.304 7.448 10.769 -0.1083 -1.3003 -1.4480 +54519TIP3 OH273619 8.324 9.010 11.580 0.3478 -0.1953 0.4620 +54519TIP3 H173620 8.376 9.067 11.523 0.4864 0.6714 1.4157 +54519TIP3 H273621 8.235 9.046 11.575 0.6261 0.7838 1.8443 +54520TIP3 OH273622 1.727 4.108 12.703 0.3102 0.5278 -0.7185 +54520TIP3 H173623 1.750 4.131 12.793 3.5766 0.0668 -1.2972 +54520TIP3 H273624 1.669 4.177 12.675 -0.4755 0.9044 1.5959 +54521TIP3 OH273625 2.326 1.436 9.606 -0.1238 0.2688 -0.5083 +54521TIP3 H173626 2.413 1.441 9.565 0.0814 1.8802 0.0692 +54521TIP3 H273627 2.334 1.491 9.684 -0.8951 -1.6608 1.0030 +54522TIP3 OH273628 6.788 7.978 9.076 -0.2361 0.3266 -0.5537 +54522TIP3 H173629 6.878 8.009 9.069 0.4901 -1.0118 1.8383 +54522TIP3 H273630 6.783 7.905 9.014 0.3251 0.3701 -0.6600 +54523TIP3 OH273631 10.870 9.322 9.958 0.5089 0.4406 -0.6002 +54523TIP3 H173632 10.831 9.237 9.978 0.8078 0.4553 0.0854 +54523TIP3 H273633 10.964 9.309 9.967 0.5360 0.9520 0.0187 +54524TIP3 OH273634 9.538 9.588 10.253 -0.2247 0.1048 -0.1265 +54524TIP3 H173635 9.499 9.640 10.183 1.7206 -0.3345 -1.6324 +54524TIP3 H273636 9.572 9.510 10.209 2.6630 0.6444 0.8916 +54525TIP3 OH273637 2.281 3.099 8.726 0.4089 0.7963 -0.2366 +54525TIP3 H173638 2.216 3.058 8.783 0.5441 1.2880 0.2815 +54525TIP3 H273639 2.365 3.067 8.758 0.4953 1.2124 -0.0480 +54526TIP3 OH273640 4.510 8.612 11.758 0.3596 0.4649 -0.2018 +54526TIP3 H173641 4.503 8.593 11.851 -0.3709 0.5577 -0.2288 +54526TIP3 H273642 4.453 8.547 11.716 0.0300 0.9492 -0.5117 +54527TIP3 OH273643 8.280 7.201 9.551 -0.1336 -0.8419 0.2008 +54527TIP3 H173644 8.242 7.217 9.465 2.7120 -0.9619 -1.1756 +54527TIP3 H273645 8.267 7.108 9.566 -0.7273 -0.8045 -0.0420 +54528TIP3 OH273646 6.414 9.232 13.609 0.4046 -0.0566 -0.8975 +54528TIP3 H173647 6.459 9.247 13.525 0.7697 0.9985 -0.5365 +54528TIP3 H273648 6.476 9.182 13.661 1.0611 1.1135 -0.5168 +54529TIP3 OH273649 0.609 7.822 8.032 0.2166 0.2580 -0.6734 +54529TIP3 H173650 0.690 7.771 8.030 -0.5205 -0.9835 -0.1748 +54529TIP3 H273651 0.574 7.808 8.120 -0.4895 0.8702 -0.8469 +54530TIP3 OH273652 3.225 0.301 8.920 -0.2567 -0.2908 0.0846 +54530TIP3 H173653 3.191 0.212 8.928 -1.2677 0.1294 0.7107 +54530TIP3 H273654 3.189 0.333 8.837 0.1203 -0.4628 -0.1487 +54531TIP3 OH273655 6.962 6.928 13.758 0.4354 -0.5237 -0.3877 +54531TIP3 H173656 7.018 6.952 13.831 1.4343 1.1417 -1.6484 +54531TIP3 H273657 6.873 6.933 13.793 0.7752 1.9835 0.3118 +54532TIP3 OH273658 3.546 10.976 11.029 0.0035 0.3236 -0.0364 +54532TIP3 H173659 3.603 11.027 10.971 -0.0245 0.6989 0.2565 +54532TIP3 H273660 3.604 10.909 11.066 0.0698 0.2173 -0.3317 +54533TIP3 OH273661 11.518 0.749 8.603 0.5359 0.7300 0.1552 +54533TIP3 H173662 11.567 0.811 8.657 -0.6750 0.6855 1.3580 +54533TIP3 H273663 11.575 0.671 8.600 1.0635 1.0934 0.5247 +54534TIP3 OH273664 2.181 5.056 11.168 -0.3518 -0.0793 0.1773 +54534TIP3 H173665 2.219 5.011 11.092 -1.7321 -0.4024 -0.3579 +54534TIP3 H273666 2.087 5.041 11.159 -0.7405 1.8155 0.7048 +54535TIP3 OH273667 10.422 0.799 13.935 0.1909 0.3034 0.0907 +54535TIP3 H173668 10.385 0.741 13.867 2.2527 0.0635 -0.8885 +54535TIP3 H273669 10.386 0.885 13.914 0.3466 0.1285 -0.9735 +54536TIP3 OH273670 -0.008 4.154 11.189 0.2388 -0.3601 -0.0362 +54536TIP3 H173671 0.080 4.146 11.227 0.8668 -3.3421 -1.7766 +54536TIP3 H273672 -0.066 4.112 11.253 0.5530 -1.0225 -0.1771 +54537TIP3 OH273673 11.560 6.046 13.199 0.0172 0.6829 -0.0374 +54537TIP3 H173674 11.560 5.960 13.157 3.9568 0.4542 -0.0148 +54537TIP3 H273675 11.533 6.028 13.289 1.7020 -0.8061 0.2357 +54538TIP3 OH273676 0.573 6.747 8.459 0.3911 -0.8039 -0.6075 +54538TIP3 H173677 0.547 6.797 8.382 -1.3090 -0.4554 0.1579 +54538TIP3 H273678 0.491 6.716 8.496 0.9554 0.9069 2.3254 +54539TIP3 OH273679 3.591 7.149 14.633 -0.2213 -0.5333 -0.2931 +54539TIP3 H173680 3.635 7.132 14.550 0.7670 0.4212 0.0127 +54539TIP3 H273681 3.618 7.076 14.689 0.1150 -0.5264 -0.4420 +54540TIP3 OH273682 5.615 2.989 14.292 0.1218 0.3829 0.5361 +54540TIP3 H173683 5.678 3.041 14.242 0.7537 0.8438 1.7771 +54540TIP3 H273684 5.542 3.048 14.309 -1.1985 -0.4564 -1.8181 +54541TIP3 OH273685 2.561 10.313 10.413 -0.3851 -0.1373 0.2707 +54541TIP3 H173686 2.544 10.248 10.481 -0.8937 -0.4829 -0.1725 +54541TIP3 H273687 2.641 10.356 10.440 -0.0326 -0.9610 0.5796 +54542TIP3 OH273688 4.131 0.985 9.997 0.3695 -0.1865 -0.3024 +54542TIP3 H173689 4.167 0.918 9.939 0.2416 0.6421 -1.3741 +54542TIP3 H273690 4.038 0.990 9.972 0.1092 -0.4411 0.5954 +54543TIP3 OH273691 7.716 5.052 8.426 -0.0785 -0.1803 -0.4882 +54543TIP3 H173692 7.695 5.024 8.515 -0.2682 0.3215 -0.3715 +54543TIP3 H273693 7.755 5.138 8.437 -1.0615 0.3455 -0.9633 +54544TIP3 OH273694 6.115 3.545 10.636 -0.7911 -0.0409 0.1736 +54544TIP3 H173695 6.161 3.609 10.581 -2.2920 0.2547 -0.7658 +54544TIP3 H273696 6.099 3.470 10.579 -2.2782 0.2299 0.1961 +54545TIP3 OH273697 6.602 0.973 8.429 -0.5932 -0.0887 0.3370 +54545TIP3 H173698 6.688 0.969 8.471 0.1888 0.2960 -1.1408 +54545TIP3 H273699 6.606 0.905 8.362 -0.7159 1.1821 -0.9967 +54546TIP3 OH273700 1.152 7.786 10.230 0.0538 -0.4722 -0.1039 +54546TIP3 H173701 1.074 7.731 10.228 0.3017 -0.8221 -0.1921 +54546TIP3 H273702 1.196 7.771 10.146 -0.0050 0.0493 -0.2341 +54547TIP3 OH273703 8.721 2.766 11.895 0.4249 0.5919 -0.3871 +54547TIP3 H173704 8.713 2.739 11.986 0.9069 -1.5041 -0.9199 +54547TIP3 H273705 8.717 2.862 11.898 -1.3481 0.5087 1.6187 +54548TIP3 OH273706 9.349 5.593 12.216 0.3538 -0.3391 0.2812 +54548TIP3 H173707 9.321 5.566 12.304 -1.1908 -0.5961 -0.2697 +54548TIP3 H273708 9.445 5.587 12.219 0.2887 -1.1268 1.6955 +54549TIP3 OH273709 9.123 4.791 13.119 -0.1328 0.3959 -0.6187 +54549TIP3 H173710 9.094 4.757 13.204 -0.2084 -1.5229 -1.3637 +54549TIP3 H273711 9.042 4.817 13.075 -0.1020 1.2914 -0.1800 +54550TIP3 OH273712 2.989 0.679 14.493 -0.4955 -0.3172 -0.3939 +54550TIP3 H173713 2.954 0.596 14.462 -1.0054 -0.0994 -0.4151 +54550TIP3 H273714 2.920 0.714 14.550 0.0918 -0.3370 0.3495 +54551TIP3 OH273715 5.557 6.994 10.169 -0.1441 -0.0835 -0.2904 +54551TIP3 H173716 5.617 6.975 10.241 -1.2517 -0.1130 0.6625 +54551TIP3 H273717 5.579 6.930 10.101 0.4249 -0.5446 0.3146 +54552TIP3 OH273718 2.694 9.113 12.244 -0.1616 -0.4667 0.0265 +54552TIP3 H173719 2.667 9.177 12.178 1.4114 -0.8483 -1.0615 +54552TIP3 H273720 2.692 9.029 12.198 0.7277 -0.7713 0.5195 +54553TIP3 OH273721 0.785 8.585 8.745 -0.1604 0.1503 0.7428 +54553TIP3 H173722 0.816 8.569 8.656 -1.1835 0.0136 0.3948 +54553TIP3 H273723 0.788 8.498 8.787 -0.7311 0.0105 0.4948 +54554TIP3 OH273724 9.112 5.821 14.657 0.1391 0.0083 -0.2742 +54554TIP3 H173725 9.191 5.875 14.663 1.0019 -1.3074 0.9411 +54554TIP3 H273726 9.121 5.774 14.574 0.9094 -0.5111 0.0925 +54555TIP3 OH273727 7.359 4.770 8.629 0.4715 -0.4261 0.9362 +54555TIP3 H173728 7.389 4.688 8.669 1.6216 -0.6687 -0.3423 +54555TIP3 H273729 7.333 4.825 8.704 -2.2897 -2.6110 1.7591 +54556TIP3 OH273730 0.803 7.388 11.427 -0.3358 -0.4599 0.2173 +54556TIP3 H173731 0.743 7.373 11.500 -0.6114 -0.9373 -0.1007 +54556TIP3 H273732 0.887 7.408 11.468 -0.8324 0.7915 0.6730 +54557TIP3 OH273733 5.526 3.869 14.405 -0.3947 -0.0734 -0.0808 +54557TIP3 H173734 5.591 3.903 14.342 0.5245 0.1568 0.9700 +54557TIP3 H273735 5.495 3.947 14.451 0.8408 -0.4952 1.5200 +54558TIP3 OH273736 4.906 3.751 11.245 -0.3364 0.2444 -0.3020 +54558TIP3 H173737 4.856 3.707 11.314 0.4642 0.1219 0.2216 +54558TIP3 H273738 4.979 3.792 11.292 -0.6543 1.5123 -0.8758 +54559TIP3 OH273739 3.193 7.614 9.790 0.0251 -0.3860 -0.0848 +54559TIP3 H173740 3.179 7.705 9.764 -1.4742 -0.8726 -1.1372 +54559TIP3 H273741 3.149 7.606 9.875 -2.1252 -0.7014 -1.1588 +54560TIP3 OH273742 10.391 2.657 11.878 -0.9204 0.0342 0.4510 +54560TIP3 H173743 10.430 2.744 11.888 -2.5291 0.7287 1.1316 +54560TIP3 H273744 10.413 2.611 11.959 1.6203 -0.9475 -0.7310 +54561TIP3 OH273745 1.576 11.472 9.301 0.0499 -0.2535 0.2865 +54561TIP3 H173746 1.641 11.437 9.363 -0.8050 -0.7975 0.8946 +54561TIP3 H273747 1.623 11.541 9.254 0.4536 0.8500 2.2033 +54562TIP3 OH273748 8.869 5.759 12.830 0.1281 -0.4541 -0.3264 +54562TIP3 H173749 8.791 5.712 12.858 1.0027 -1.8719 -0.1763 +54562TIP3 H273750 8.837 5.822 12.765 -1.4662 0.6703 1.4466 +54563TIP3 OH273751 4.177 11.401 8.845 -0.1479 0.1235 -0.0055 +54563TIP3 H173752 4.098 11.348 8.832 -0.5254 0.2817 1.4541 +54563TIP3 H273753 4.178 11.461 8.770 0.0379 -1.5785 -1.4526 +54564TIP3 OH273754 6.575 8.617 14.641 -0.5947 -0.2262 0.1081 +54564TIP3 H173755 6.502 8.676 14.660 -0.1281 0.2625 0.4123 +54564TIP3 H273756 6.541 8.557 14.575 -0.9077 0.7181 -0.6011 +54565TIP3 OH273757 7.218 6.193 14.514 0.4489 -0.0780 0.3482 +54565TIP3 H173758 7.213 6.217 14.422 -0.7609 -0.6966 0.2211 +54565TIP3 H273759 7.134 6.221 14.551 1.2210 0.8552 1.4474 +54566TIP3 OH273760 7.255 0.356 7.343 -0.1220 0.3916 -0.5086 +54566TIP3 H173761 7.272 0.263 7.329 -1.2572 0.0430 0.2740 +54566TIP3 H273762 7.189 0.379 7.277 -0.9978 0.2347 0.2835 +54567TIP3 OH273763 7.322 1.665 13.741 0.5219 -0.1156 -0.0134 +54567TIP3 H173764 7.228 1.649 13.733 0.8535 -2.2623 -0.2416 +54567TIP3 H273765 7.330 1.760 13.741 -1.6368 0.1206 -0.0572 +54568TIP3 OH273766 1.981 0.926 10.514 -0.3639 0.3859 -0.0578 +54568TIP3 H173767 1.982 0.983 10.438 -0.3848 2.2500 1.2810 +54568TIP3 H273768 1.904 0.952 10.564 -0.6830 -1.2051 0.3394 +54569TIP3 OH273769 4.029 10.876 13.445 -0.0987 -0.0525 -0.3328 +54569TIP3 H173770 3.942 10.837 13.443 0.0461 -0.3435 -1.6258 +54569TIP3 H273771 4.020 10.949 13.507 -1.0007 -0.6329 0.2585 +54570TIP3 OH273772 9.008 7.740 13.230 0.3619 0.2616 -0.5269 +54570TIP3 H173773 9.032 7.740 13.323 0.3750 -1.9692 -0.4764 +54570TIP3 H273774 9.092 7.744 13.184 0.4167 0.1397 -0.4363 +54571TIP3 OH273775 3.058 1.632 12.199 0.2701 -0.4655 -0.3628 +54571TIP3 H173776 3.133 1.577 12.177 0.0434 -0.1935 -1.9314 +54571TIP3 H273777 2.982 1.577 12.181 0.0698 -0.0462 -0.8402 +54572TIP3 OH273778 9.439 2.025 8.715 -0.5045 -0.1249 -0.1086 +54572TIP3 H173779 9.470 1.945 8.671 -1.7173 -1.6225 1.5937 +54572TIP3 H273780 9.490 2.028 8.797 0.0352 1.2851 -0.4693 +54573TIP3 OH273781 1.710 10.169 13.253 0.4310 0.3190 -0.1460 +54573TIP3 H173782 1.755 10.249 13.228 -2.0053 1.9323 0.2738 +54573TIP3 H273783 1.635 10.199 13.305 -0.0095 -2.3103 0.8839 +54574TIP3 OH273784 8.722 3.262 10.998 -0.0695 -0.2513 0.2444 +54574TIP3 H173785 8.676 3.184 11.028 -1.1930 0.8344 1.4449 +54574TIP3 H273786 8.737 3.247 10.904 0.7667 -2.3729 0.6539 +54575TIP3 OH273787 9.893 6.976 8.720 -0.0635 -0.5689 0.1390 +54575TIP3 H173788 9.843 6.923 8.782 0.5862 -2.3964 -0.8251 +54575TIP3 H273789 9.827 7.015 8.662 -0.4828 -1.8028 -0.2394 +54576TIP3 OH273790 6.525 5.843 16.016 0.2598 -0.0435 -0.2813 +54576TIP3 H173791 6.474 5.867 15.939 -0.2359 0.7867 0.2869 +54576TIP3 H273792 6.518 5.748 16.021 -0.4815 -0.0160 -0.7277 +54577TIP3 OH273793 0.576 7.101 10.857 -1.0750 0.3988 -0.1274 +54577TIP3 H173794 0.653 7.157 10.865 -0.5317 -0.4997 1.2931 +54577TIP3 H273795 0.549 7.110 10.766 -0.0526 1.7156 -0.3260 +54578TIP3 OH273796 1.891 10.641 12.302 -0.6334 -0.1833 0.0107 +54578TIP3 H173797 1.841 10.642 12.383 -0.7524 1.3291 -0.0574 +54578TIP3 H273798 1.885 10.550 12.272 -2.8782 -0.1966 0.2912 +54579TIP3 OH273799 9.721 2.310 13.724 0.3956 -0.1126 -0.4277 +54579TIP3 H173800 9.739 2.217 13.734 0.6738 0.0237 0.3860 +54579TIP3 H273801 9.653 2.314 13.657 -0.8250 -1.0074 0.7036 +54580TIP3 OH273802 3.360 4.314 11.159 0.3316 0.3776 -0.2836 +54580TIP3 H173803 3.296 4.383 11.178 1.5398 2.0974 -2.0944 +54580TIP3 H273804 3.319 4.259 11.093 0.3516 0.9307 -0.7589 +54581TIP3 OH273805 6.369 11.275 10.982 0.4637 -0.5281 0.1696 +54581TIP3 H173806 6.325 11.195 10.954 -2.9211 1.8197 -1.9298 +54581TIP3 H273807 6.342 11.286 11.073 -0.5874 -0.8175 -0.0994 +54582TIP3 OH273808 2.362 8.082 8.180 0.6170 0.1702 -0.0045 +54582TIP3 H173809 2.419 8.117 8.112 0.4009 0.4816 -0.0269 +54582TIP3 H273810 2.280 8.132 8.172 -0.1597 -1.1618 -0.8440 +54583TIP3 OH273811 1.030 8.584 14.457 -0.1091 0.7685 0.0245 +54583TIP3 H173812 0.984 8.610 14.537 -2.0331 -2.7448 0.2897 +54583TIP3 H273813 1.075 8.503 14.480 -0.0592 0.0822 -2.2087 +54584TIP3 OH273814 5.019 10.658 10.918 -0.0823 -0.3590 -0.2397 +54584TIP3 H173815 4.946 10.718 10.909 0.1125 0.3383 2.2834 +54584TIP3 H273816 4.987 10.588 10.975 0.4217 -1.4766 -1.2678 +54585TIP3 OH273817 5.958 0.651 12.697 0.3860 0.1809 -0.7160 +54585TIP3 H173818 5.915 0.622 12.778 -0.6455 -0.5857 -1.5075 +54585TIP3 H273819 6.018 0.580 12.675 -0.1083 -0.1041 -1.1738 +54586TIP3 OH273820 3.345 7.167 15.319 -0.0595 -0.0147 0.1673 +54586TIP3 H173821 3.383 7.101 15.262 -0.8627 0.7886 -1.3777 +54586TIP3 H273822 3.263 7.128 15.350 -0.1557 -0.0395 -0.1175 +54587TIP3 OH273823 10.799 9.128 6.902 -0.4337 0.0783 0.2120 +54587TIP3 H173824 10.727 9.187 6.925 -0.5769 0.3285 -0.8457 +54587TIP3 H273825 10.877 9.170 6.939 -0.8141 -0.2097 1.3967 +54588TIP3 OH273826 1.480 8.795 9.485 0.1469 -0.0991 -0.2579 +54588TIP3 H173827 1.472 8.890 9.476 1.9280 0.0503 -0.5923 +54588TIP3 H273828 1.419 8.773 9.556 -1.4876 1.0372 -1.2132 +54589TIP3 OH273829 0.412 6.539 14.176 0.7814 -0.0615 -0.5998 +54589TIP3 H173830 0.440 6.617 14.129 0.5017 -0.2122 -1.0287 +54589TIP3 H273831 0.316 6.545 14.179 0.8108 0.0753 0.1885 +54590TIP3 OH273832 1.911 5.673 8.546 -0.8154 0.4462 -0.0143 +54590TIP3 H173833 1.845 5.606 8.566 -1.9766 1.3737 -0.5643 +54590TIP3 H273834 1.930 5.661 8.453 -1.0818 0.9100 -0.1327 +54591TIP3 OH273835 0.092 5.419 10.501 -0.5589 -0.9538 0.1258 +54591TIP3 H173836 0.090 5.459 10.588 -2.0311 -1.5373 0.3842 +54591TIP3 H273837 0.152 5.474 10.451 0.0477 -0.4120 1.4086 +54592TIP3 OH273838 2.780 7.978 11.950 0.0841 -0.5956 -0.0077 +54592TIP3 H173839 2.734 8.053 11.989 -1.1008 -0.6206 -1.2798 +54592TIP3 H273840 2.837 8.017 11.884 1.9344 -0.5719 1.5206 +54593TIP3 OH273841 8.178 7.694 8.880 -0.0069 0.3922 0.4437 +54593TIP3 H173842 8.135 7.623 8.832 -0.8137 -0.4405 2.3053 +54593TIP3 H273843 8.266 7.699 8.841 -0.4613 -0.5262 -0.7971 +54594TIP3 OH273844 2.136 11.551 12.656 -0.7412 -0.1630 0.4163 +54594TIP3 H173845 2.204 11.616 12.638 -1.6292 0.6950 0.0595 +54594TIP3 H273846 2.184 11.469 12.668 0.4091 0.5661 0.9646 +54595TIP3 OH273847 5.611 10.266 9.077 -0.2388 -0.0647 0.2260 +54595TIP3 H173848 5.649 10.317 9.148 0.4384 0.3791 -0.4405 +54595TIP3 H273849 5.516 10.269 9.093 -0.0242 -1.3641 2.0205 +54596TIP3 OH273850 10.293 1.476 12.760 -0.0363 0.1622 0.1947 +54596TIP3 H173851 10.255 1.525 12.687 -0.6901 2.6254 2.0381 +54596TIP3 H273852 10.224 1.474 12.826 0.5422 -1.9573 0.8099 +54597TIP3 OH273853 0.695 6.651 13.798 0.2404 0.5609 0.6151 +54597TIP3 H173854 0.694 6.560 13.826 0.6485 0.5271 0.5278 +54597TIP3 H273855 0.657 6.650 13.710 2.4165 0.1106 -0.3942 +54598TIP3 OH273856 3.450 0.588 10.641 0.0867 -0.3085 -0.2932 +54598TIP3 H173857 3.372 0.633 10.675 0.3456 -0.0216 -0.0744 +54598TIP3 H273858 3.415 0.520 10.583 -0.2891 0.5015 -1.0339 +54599TIP3 OH273859 11.151 1.709 11.167 0.4448 -0.5170 0.0293 +54599TIP3 H173860 11.188 1.791 11.199 -0.4031 -0.7833 1.7943 +54599TIP3 H273861 11.225 1.663 11.128 1.6060 -0.2384 1.8001 +54600TIP3 OH273862 4.386 0.162 11.001 -0.0317 0.0330 0.5642 +54600TIP3 H173863 4.422 0.110 11.073 -0.0073 -2.8470 -1.3716 +54600TIP3 H273864 4.461 0.208 10.965 0.1477 0.6269 1.6612 +54601TIP3 OH273865 4.600 2.000 13.745 -0.0692 -0.3579 -0.0616 +54601TIP3 H173866 4.524 2.018 13.800 0.4320 1.1242 0.1705 +54601TIP3 H273867 4.644 1.927 13.788 -0.9545 -0.7621 0.1901 +54602TIP3 OH273868 9.951 8.049 9.728 0.0671 0.0561 0.2933 +54602TIP3 H173869 9.908 8.051 9.643 -1.8353 -1.4408 1.1409 +54602TIP3 H273870 9.970 8.141 9.748 -2.7465 0.8352 -0.1896 +54603TIP3 OH273871 2.722 2.913 12.998 -0.4979 0.3474 0.4557 +54603TIP3 H173872 2.763 2.998 13.013 -3.4485 1.8388 0.7866 +54603TIP3 H273873 2.739 2.895 12.905 -0.1085 1.4443 0.2967 +54604TIP3 OH273874 10.811 0.403 14.076 0.7167 -0.0100 -0.5491 +54604TIP3 H173875 10.782 0.395 14.167 -0.5056 -2.0903 -1.0677 +54604TIP3 H273876 10.867 0.327 14.061 -1.0082 -1.0452 -2.1550 +54605TIP3 OH273877 4.949 2.532 8.934 0.5006 -0.4130 0.2952 +54605TIP3 H173878 5.012 2.591 8.976 -1.2515 1.5410 0.3460 +54605TIP3 H273879 4.887 2.508 9.003 -0.8216 0.5997 -0.4833 +54606TIP3 OH273880 6.158 10.577 12.461 -0.0142 0.2207 0.2416 +54606TIP3 H173881 6.214 10.519 12.408 -1.6009 0.2282 -1.5680 +54606TIP3 H273882 6.182 10.665 12.433 1.1629 0.4096 1.7158 +54607TIP3 OH273883 8.364 10.732 12.333 0.6208 -0.3785 -0.1524 +54607TIP3 H173884 8.390 10.725 12.425 0.3637 -1.8442 -0.1717 +54607TIP3 H273885 8.279 10.688 12.329 -0.0651 0.9512 -0.8328 +54608TIP3 OH273886 10.867 5.544 10.380 0.2951 -0.1470 0.1694 +54608TIP3 H173887 10.822 5.619 10.341 -1.2287 -0.9832 0.2303 +54608TIP3 H273888 10.800 5.476 10.383 1.7247 -1.6045 -0.1283 +54609TIP3 OH273889 8.728 9.128 13.937 0.3392 -0.5829 0.0029 +54609TIP3 H173890 8.783 9.177 13.998 0.5422 -0.8250 0.0199 +54609TIP3 H273891 8.643 9.171 13.940 -0.0089 -1.3081 1.3513 +54610TIP3 OH273892 2.981 4.874 11.009 -0.0978 -0.3042 0.3250 +54610TIP3 H173893 2.966 4.848 11.100 2.3243 -0.4969 0.7319 +54610TIP3 H273894 3.059 4.824 10.982 -0.5418 0.0240 -1.7474 +54611TIP3 OH273895 10.407 5.484 12.035 0.5842 -0.0226 0.0654 +54611TIP3 H173896 10.405 5.400 11.990 2.4717 -0.3518 0.5167 +54611TIP3 H273897 10.499 5.497 12.057 0.2240 1.8505 0.6074 +54612TIP3 OH273898 5.413 2.665 10.159 -0.3426 -0.3943 -0.1836 +54612TIP3 H173899 5.447 2.583 10.121 0.1505 -0.1176 -0.3567 +54612TIP3 H273900 5.446 2.664 10.249 -1.3042 -0.9325 0.1659 +54613TIP3 OH273901 8.116 2.564 11.914 -0.1138 0.1734 -0.0717 +54613TIP3 H173902 8.031 2.588 11.877 -0.9125 -1.3540 0.6944 +54613TIP3 H273903 8.104 2.572 12.009 -0.0850 -2.0113 0.1672 +54614TIP3 OH273904 11.490 3.271 10.143 0.2272 0.4656 0.2452 +54614TIP3 H173905 11.405 3.282 10.100 0.3632 1.1188 0.1417 +54614TIP3 H273906 11.552 3.314 10.084 0.8893 -1.4292 -0.5369 +54615TIP3 OH273907 1.968 2.176 11.971 0.2486 -0.1708 -0.1868 +54615TIP3 H173908 1.986 2.251 11.914 -1.4876 0.1096 -0.4067 +54615TIP3 H273909 1.990 2.207 12.059 0.6039 0.2074 -0.4018 +54616TIP3 OH273910 4.283 9.357 13.094 -0.4158 -0.0291 0.3416 +54616TIP3 H173911 4.284 9.368 12.999 -0.1662 2.9030 0.6067 +54616TIP3 H273912 4.202 9.309 13.111 -0.1742 -1.1289 -1.3628 +54617TIP3 OH273913 8.030 3.798 14.628 0.9191 0.4216 -0.4978 +54617TIP3 H173914 7.977 3.789 14.549 -1.1118 -0.7119 0.8968 +54617TIP3 H273915 8.031 3.892 14.646 -1.3470 0.4325 -0.1726 +54618TIP3 OH273916 8.244 3.634 12.228 0.1702 -0.3939 0.6182 +54618TIP3 H173917 8.305 3.560 12.227 2.0096 1.0570 -0.6512 +54618TIP3 H273918 8.294 3.706 12.265 -1.1278 0.6032 0.4992 +54619TIP3 OH273919 2.151 3.370 11.810 0.7837 -0.0098 0.2044 +54619TIP3 H173920 2.107 3.444 11.767 0.6517 -0.4604 -0.4581 +54619TIP3 H273921 2.084 3.301 11.812 1.1586 -0.3797 0.0716 +54620TIP3 OH273922 3.504 5.634 10.562 0.7946 0.2167 0.2168 +54620TIP3 H173923 3.452 5.583 10.624 0.7664 -0.6178 -0.4727 +54620TIP3 H273924 3.553 5.568 10.513 4.5388 0.9802 2.5000 +54621TIP3 OH273925 7.970 0.416 12.982 0.1293 0.2350 0.0783 +54621TIP3 H173926 8.043 0.402 13.042 2.3240 -0.0264 -2.5062 +54621TIP3 H273927 7.899 0.363 13.018 0.9163 1.0143 3.0494 +54622TIP3 OH273928 5.278 2.180 13.628 -0.1732 0.1305 -0.0117 +54622TIP3 H173929 5.283 2.239 13.703 -0.3057 0.6034 -0.3695 +54622TIP3 H273930 5.185 2.158 13.622 -0.1179 -0.1539 0.1480 +54623TIP3 OH273931 0.739 7.391 9.435 0.1372 -0.3130 0.6998 +54623TIP3 H173932 0.792 7.438 9.370 -0.8736 -1.0485 -0.7106 +54623TIP3 H273933 0.803 7.356 9.497 1.2267 -0.2912 -0.3601 +54624TIP3 OH273934 2.828 5.876 8.243 0.2859 -0.5474 0.3442 +54624TIP3 H173935 2.896 5.933 8.281 0.6710 0.6822 -1.9850 +54624TIP3 H273936 2.875 5.797 8.218 0.4707 -0.4995 0.5364 +54625TIP3 OH273937 11.130 0.384 10.604 0.1343 -0.1217 -0.1823 +54625TIP3 H173938 11.176 0.468 10.611 -3.3171 1.8774 0.4838 +54625TIP3 H273939 11.200 0.319 10.594 3.0016 2.6956 0.1711 +54626TIP3 OH273940 10.499 7.574 12.986 -1.1070 0.2059 0.0959 +54626TIP3 H173941 10.427 7.559 13.046 -0.4596 1.2520 1.1877 +54626TIP3 H273942 10.573 7.527 13.024 -0.4608 1.6063 0.6520 +54627TIP3 OH273943 1.159 1.278 9.824 -0.0299 0.5244 0.5287 +54627TIP3 H173944 1.233 1.269 9.884 -1.0345 -1.2571 1.5745 +54627TIP3 H273945 1.081 1.266 9.879 -1.0024 -0.9495 -1.0548 +54628TIP3 OH273946 4.321 9.142 12.539 -0.4124 0.4238 0.4523 +54628TIP3 H173947 4.254 9.211 12.546 -1.7048 -0.7012 -0.3861 +54628TIP3 H273948 4.313 9.109 12.449 -2.3081 -3.2005 1.7629 +54629TIP3 OH273949 5.444 6.139 9.070 -0.1977 0.3769 -0.1176 +54629TIP3 H173950 5.532 6.164 9.045 0.4998 -0.2975 1.4695 +54629TIP3 H273951 5.392 6.219 9.061 0.5933 0.8116 -0.9411 +54630TIP3 OH273952 11.439 4.392 12.265 -0.1972 0.0420 0.4361 +54630TIP3 H173953 11.465 4.440 12.343 -0.7823 -1.5109 1.6511 +54630TIP3 H273954 11.440 4.457 12.195 1.5880 1.2026 1.4623 +54631TIP3 OH273955 2.857 2.771 14.085 -0.0804 -0.4975 -0.1982 +54631TIP3 H173956 2.787 2.736 14.139 -0.2016 -1.9144 -1.2303 +54631TIP3 H273957 2.813 2.817 14.014 -0.0612 -2.2201 -1.4018 +54632TIP3 OH273958 9.172 8.387 12.376 -0.2043 -0.4606 -0.1608 +54632TIP3 H173959 9.184 8.455 12.310 -1.5673 -0.6596 -0.6576 +54632TIP3 H273960 9.171 8.305 12.327 0.7973 -0.8038 0.3629 +54633TIP3 OH273961 8.892 10.390 9.885 0.4553 0.6420 -0.7228 +54633TIP3 H173962 8.985 10.394 9.907 0.2858 -0.8902 0.4584 +54633TIP3 H273963 8.890 10.344 9.801 0.7362 -0.2668 -0.2474 +54634TIP3 OH273964 10.106 5.812 14.227 0.0004 -0.5350 0.2211 +54634TIP3 H173965 10.178 5.766 14.183 0.4381 -0.2794 0.6712 +54634TIP3 H273966 10.037 5.815 14.161 -0.4285 -2.7378 0.4696 +54635TIP3 OH273967 7.499 7.256 12.827 -0.3439 -0.1687 0.1423 +54635TIP3 H173968 7.567 7.238 12.892 0.5172 2.1935 -0.0095 +54635TIP3 H273969 7.530 7.212 12.748 0.1976 -0.4627 0.5079 +54636TIP3 OH273970 0.869 3.698 9.231 0.4487 0.0310 -0.3122 +54636TIP3 H173971 0.954 3.733 9.257 0.4554 -1.8151 2.5576 +54636TIP3 H273972 0.846 3.635 9.299 -3.4165 0.6604 -0.7672 +54637TIP3 OH273973 2.460 6.317 11.023 0.2582 -0.3486 -0.2562 +54637TIP3 H173974 2.469 6.222 11.027 -0.0331 -0.4285 -1.1127 +54637TIP3 H273975 2.488 6.348 11.109 3.1054 -0.9626 -0.8712 +54638TIP3 OH273976 2.545 1.492 10.108 -0.4833 -0.2246 -0.3993 +54638TIP3 H173977 2.474 1.553 10.128 -0.5615 -0.6755 0.7352 +54638TIP3 H273978 2.566 1.450 10.191 0.4910 -0.7751 -0.8960 +54639TIP3 OH273979 2.608 4.525 14.141 -0.2122 -0.1730 -0.5399 +54639TIP3 H173980 2.679 4.516 14.078 -0.4171 0.8283 -0.9260 +54639TIP3 H273981 2.548 4.588 14.101 -0.6185 0.0640 0.4126 +54640TIP3 OH273982 3.574 6.480 8.560 0.4081 0.3074 0.4460 +54640TIP3 H173983 3.503 6.538 8.590 1.0476 1.5970 -0.4410 +54640TIP3 H273984 3.653 6.520 8.596 0.9147 0.3165 -0.6505 +54641TIP3 OH273985 2.144 8.247 8.199 0.0122 0.0531 -0.1289 +54641TIP3 H173986 2.104 8.273 8.282 0.1752 1.0006 -0.3299 +54641TIP3 H273987 2.153 8.329 8.150 -0.4521 -0.5494 -1.2550 +54642TIP3 OH273988 1.310 0.395 12.056 0.1995 -0.0025 -0.0238 +54642TIP3 H173989 1.243 0.332 12.085 1.3850 0.1318 3.4402 +54642TIP3 H273990 1.372 0.342 12.006 -0.9395 -0.7085 -0.7454 +54643TIP3 OH273991 8.201 9.818 13.039 0.2750 0.3252 -0.0842 +54643TIP3 H173992 8.207 9.898 12.987 0.3919 0.5531 0.2744 +54643TIP3 H273993 8.292 9.796 13.059 0.2060 0.5014 0.4207 +54644TIP3 OH273994 6.737 1.273 10.195 0.4742 0.0440 -0.8330 +54644TIP3 H173995 6.718 1.357 10.153 0.6553 1.0565 0.9960 +54644TIP3 H273996 6.698 1.281 10.282 -0.0596 -2.0407 -0.8255 +54645TIP3 OH273997 10.064 4.332 11.077 0.4039 0.3277 -0.0138 +54645TIP3 H173998 10.122 4.389 11.127 0.3297 -0.1381 0.6209 +54645TIP3 H273999 10.115 4.253 11.062 0.8147 0.8627 -1.6463 +54646TIP3 OH274000 4.689 3.944 14.667 0.1251 0.2483 -0.1196 +54646TIP3 H174001 4.697 4.039 14.676 1.3562 0.0181 1.9080 +54646TIP3 H274002 4.732 3.924 14.585 1.3183 1.3080 0.2049 +54647TIP3 OH274003 0.772 10.941 11.233 0.5361 -0.1045 0.0218 +54647TIP3 H174004 0.720 10.898 11.166 2.2953 1.5963 -2.6220 +54647TIP3 H274005 0.863 10.924 11.207 1.2672 1.4974 1.3662 +54648TIP3 OH274006 3.940 7.540 8.280 -0.4602 0.5257 0.5355 +54648TIP3 H174007 4.030 7.554 8.309 -0.7131 2.1360 0.6158 +54648TIP3 H274008 3.888 7.603 8.330 -1.6967 -0.5754 0.7107 +54649TIP3 OH274009 11.304 3.868 12.575 0.3127 -0.2085 -0.7640 +54649TIP3 H174010 11.309 3.949 12.524 1.4463 1.6110 2.0064 +54649TIP3 H274011 11.295 3.799 12.510 -1.4065 2.1546 -3.2437 +54650TIP3 OH274012 7.275 5.234 10.755 0.0772 0.2072 0.1096 +54650TIP3 H174013 7.297 5.149 10.716 -1.5004 -0.6643 0.9814 +54650TIP3 H274014 7.305 5.298 10.691 -0.9777 -1.1017 -1.8212 +54651TIP3 OH274015 3.019 7.475 12.753 0.3576 0.3726 -0.0431 +54651TIP3 H174016 3.042 7.415 12.682 -0.4283 0.7827 -0.6656 +54651TIP3 H274017 2.948 7.430 12.800 -0.6462 1.0532 -0.8738 +54652TIP3 OH274018 3.186 4.031 11.726 -0.2806 0.1600 -0.8384 +54652TIP3 H174019 3.221 4.027 11.637 1.6913 -1.1895 -0.0642 +54652TIP3 H274020 3.258 4.003 11.782 -2.5068 -2.5507 0.9450 +54653TIP3 OH274021 6.228 3.106 13.803 -0.1931 -0.4535 0.8851 +54653TIP3 H174022 6.145 3.153 13.799 -0.0933 -0.1524 2.0190 +54653TIP3 H274023 6.265 3.114 13.715 -1.7539 -1.3266 0.1041 +54654TIP3 OH274024 3.921 5.738 14.605 -0.3257 -0.3837 -0.7234 +54654TIP3 H174025 3.912 5.814 14.548 0.7517 0.1268 -0.2364 +54654TIP3 H274026 4.004 5.751 14.650 -0.0970 -1.8736 -0.6595 +54655TIP3 OH274027 9.891 4.964 14.561 0.0248 0.1157 -0.2471 +54655TIP3 H174028 9.907 5.006 14.646 -0.3575 0.1788 -0.2041 +54655TIP3 H274029 9.976 4.928 14.536 0.4246 1.1018 -0.3838 +54656TIP3 OH274030 1.779 0.900 9.196 -0.1776 0.2927 0.3018 +54656TIP3 H174031 1.848 0.954 9.236 1.5082 -2.2933 1.1387 +54656TIP3 H274032 1.752 0.841 9.266 -0.7878 -1.0228 -0.9978 +54657TIP3 OH274033 1.669 0.500 9.109 -0.0451 0.1654 0.1181 +54657TIP3 H174034 1.618 0.581 9.099 -3.4166 -1.3882 2.6264 +54657TIP3 H274035 1.725 0.515 9.185 1.8707 1.1613 -1.4047 +54658TIP3 OH274036 3.488 3.748 12.397 0.1892 0.4433 -0.1377 +54658TIP3 H174037 3.395 3.760 12.379 0.7302 0.8427 -3.1504 +54658TIP3 H274038 3.501 3.653 12.398 -0.1451 0.3951 -0.3340 +54659TIP3 OH274039 3.360 2.913 12.042 0.3187 0.2421 -0.1129 +54659TIP3 H174040 3.426 2.867 11.990 -0.3099 -1.0678 0.2030 +54659TIP3 H274041 3.400 2.922 12.129 0.2840 -0.1065 -0.0585 +54660TIP3 OH274042 1.402 8.636 12.435 -0.6294 -0.3140 -0.0992 +54660TIP3 H174043 1.340 8.670 12.498 -1.4331 -0.4817 -0.7841 +54660TIP3 H274044 1.462 8.709 12.419 -0.6922 -0.1263 0.5011 +54661TIP3 OH274045 3.841 9.379 11.082 0.3975 0.0679 0.6653 +54661TIP3 H174046 3.889 9.429 11.016 0.2777 -1.3456 -0.5592 +54661TIP3 H274047 3.901 9.310 11.109 -0.7200 -1.5035 -0.6149 +54662TIP3 OH274048 2.699 8.460 12.899 0.2440 -0.3697 0.0570 +54662TIP3 H174049 2.606 8.449 12.879 0.3348 -0.2133 -0.4578 +54662TIP3 H274050 2.716 8.395 12.968 -0.1815 -0.5962 -0.0453 +54663TIP3 OH274051 8.853 4.142 11.210 0.2582 0.3982 0.3128 +54663TIP3 H174052 8.868 4.217 11.152 -0.0798 0.0103 -0.2914 +54663TIP3 H274053 8.832 4.180 11.295 -3.6794 1.1370 -0.8022 +54664TIP3 OH274054 7.784 9.599 11.164 0.2157 0.6842 0.0060 +54664TIP3 H174055 7.813 9.519 11.209 -1.4046 -0.2218 -0.4807 +54664TIP3 H274056 7.793 9.578 11.071 0.9511 1.5567 -0.1380 +54665TIP3 OH274057 2.765 1.419 8.029 -0.0695 -0.4387 0.0398 +54665TIP3 H174058 2.833 1.468 7.983 -0.6755 0.5463 0.1711 +54665TIP3 H274059 2.774 1.445 8.121 -0.3850 -0.5870 0.1145 +54666TIP3 OH274060 1.040 5.259 13.653 -0.1769 0.1904 0.0341 +54666TIP3 H174061 1.006 5.328 13.595 0.5225 0.0202 -0.5854 +54666TIP3 H274062 1.099 5.305 13.713 -1.1030 0.4099 0.8084 +54667TIP3 OH274063 0.372 6.976 9.669 0.3973 -0.5773 0.8304 +54667TIP3 H174064 0.427 6.962 9.592 -0.3497 -2.4481 0.5566 +54667TIP3 H274065 0.299 7.029 9.637 1.2589 0.6233 0.8291 +54668TIP3 OH274066 1.539 8.557 12.201 0.4172 -0.0556 -0.6636 +54668TIP3 H174067 1.537 8.605 12.283 1.1480 0.7120 -1.0780 +54668TIP3 H274068 1.450 8.523 12.191 0.1994 0.2212 0.2127 +54669TIP3 OH274069 1.548 5.715 12.781 0.4599 0.2882 -0.6601 +54669TIP3 H174070 1.516 5.794 12.824 0.3128 -0.3958 0.5227 +54669TIP3 H274071 1.612 5.747 12.717 0.9258 1.3151 0.2879 +54670TIP3 OH274072 1.506 6.125 9.421 0.0807 0.1319 -0.0493 +54670TIP3 H174073 1.533 6.041 9.457 0.0713 -0.2431 -0.8968 +54670TIP3 H274074 1.500 6.110 9.327 -1.9773 0.5159 -0.0103 +54671TIP3 OH274075 1.987 3.863 13.010 0.4757 -0.0769 0.0350 +54671TIP3 H174076 2.057 3.800 12.993 1.7638 1.8939 -2.6336 +54671TIP3 H274077 2.026 3.927 13.070 0.2158 -0.1675 0.3010 +54672TIP3 OH274078 6.497 5.616 15.227 -0.1797 0.1392 -0.3399 +54672TIP3 H174079 6.429 5.593 15.291 -0.5105 0.9780 -0.3769 +54672TIP3 H274080 6.493 5.545 15.163 -0.4865 -0.2271 0.0670 +54673TIP3 OH274081 8.495 10.181 14.512 0.2434 -0.4116 0.0087 +54673TIP3 H174082 8.570 10.158 14.457 -1.2330 -0.1909 -2.2435 +54673TIP3 H274083 8.418 10.157 14.460 -1.2924 1.6106 1.1587 +54674TIP3 OH274084 3.986 2.786 8.362 0.2823 0.4813 -0.2363 +54674TIP3 H174085 3.892 2.805 8.358 0.0980 0.3302 2.1369 +54674TIP3 H274086 3.990 2.692 8.380 1.0595 -0.5220 -4.6185 +54675TIP3 OH274087 3.227 5.963 8.287 0.3627 0.2916 0.6669 +54675TIP3 H174088 3.204 6.029 8.353 -0.3133 0.0198 0.7078 +54675TIP3 H274089 3.180 5.884 8.314 -0.8425 0.4818 -0.7683 +54676TIP3 OH274090 11.053 0.824 10.308 0.1955 0.5123 0.3949 +54676TIP3 H174091 11.066 0.751 10.247 -1.6811 0.4991 -0.0490 +54676TIP3 H274092 11.028 0.783 10.391 -1.3857 0.6124 0.0047 +54677TIP3 OH274093 5.451 9.096 9.163 0.3865 -0.4392 -0.4079 +54677TIP3 H174094 5.444 9.019 9.107 -1.8188 1.0700 -2.3972 +54677TIP3 H274095 5.531 9.140 9.134 0.4573 -0.8276 -0.8078 +54678TIP3 OH274096 9.644 9.264 11.200 -0.3448 -0.5895 0.3661 +54678TIP3 H174097 9.636 9.252 11.105 1.5179 0.1303 0.0901 +54678TIP3 H274098 9.592 9.342 11.219 -1.1800 -1.0507 0.0517 +54679TIP3 OH274099 8.327 4.579 10.083 -0.2122 -0.4998 -0.5803 +54679TIP3 H174100 8.410 4.535 10.068 -0.5214 -0.9987 -0.8828 +54679TIP3 H274101 8.268 4.509 10.113 -0.0886 0.1414 1.2830 +54680TIP3 OH274102 10.450 10.583 12.272 -0.5002 0.2253 -0.3276 +54680TIP3 H174103 10.447 10.495 12.311 -1.1507 -0.3497 -1.6171 +54680TIP3 H274104 10.435 10.642 12.346 2.3525 -0.5581 1.0346 +54681TIP3 OH274105 11.579 2.332 14.488 -0.3488 -0.1551 0.3129 +54681TIP3 H174106 11.487 2.356 14.495 -1.4242 -3.8200 0.7350 +54681TIP3 H274107 11.614 2.347 14.576 -1.1316 -0.7589 0.7394 +54682TIP3 OH274108 7.091 5.354 11.023 -0.3398 -0.1767 0.1847 +54682TIP3 H174109 7.090 5.364 11.118 -0.1878 0.0388 0.1626 +54682TIP3 H274110 7.165 5.407 10.994 -0.6723 0.1396 -0.0946 +54683TIP3 OH274111 1.194 6.455 14.627 0.2985 0.0192 0.6090 +54683TIP3 H174112 1.237 6.444 14.712 -1.2573 1.9426 1.7315 +54683TIP3 H274113 1.157 6.543 14.630 -0.7358 -0.2675 -1.6561 +54684TIP3 OH274114 0.211 8.513 14.121 -0.0168 0.6905 0.4799 +54684TIP3 H174115 0.269 8.459 14.067 1.0015 0.8839 1.3317 +54684TIP3 H274116 0.166 8.451 14.177 -1.8851 0.3815 -1.2589 +54685TIP3 OH274117 0.435 1.385 10.956 -0.8137 -0.2637 0.0188 +54685TIP3 H174118 0.498 1.352 10.893 -2.4960 -0.1233 -1.8371 +54685TIP3 H274119 0.465 1.473 10.977 -0.3017 -0.2573 -0.7106 +54686TIP3 OH274120 9.750 2.613 7.806 -0.0130 -0.4047 0.2230 +54686TIP3 H174121 9.785 2.560 7.735 -0.7312 -0.8613 0.2026 +54686TIP3 H274122 9.796 2.583 7.884 -0.9002 -1.5577 0.3264 +54687TIP3 OH274123 1.195 9.625 9.237 0.3096 -0.1149 -0.0681 +54687TIP3 H174124 1.173 9.534 9.218 -0.8190 0.1496 -0.0859 +54687TIP3 H274125 1.279 9.620 9.284 0.5169 -1.1166 -0.5270 +54688TIP3 OH274126 5.157 5.999 12.986 -0.2241 -0.4678 0.0694 +54688TIP3 H174127 5.113 6.006 12.901 -0.0463 0.1698 0.0250 +54688TIP3 H274128 5.250 6.006 12.965 0.0061 -2.6263 0.0676 +54689TIP3 OH274129 0.636 8.709 14.438 -0.2209 0.0827 -0.4186 +54689TIP3 H174130 0.604 8.697 14.528 -1.0122 -1.2810 -0.8488 +54689TIP3 H274131 0.594 8.790 14.409 2.5503 2.3909 1.4562 +54690TIP3 OH274132 8.314 6.106 9.183 0.2227 -0.2750 0.0551 +54690TIP3 H174133 8.258 6.029 9.181 -1.4493 0.9006 -0.6304 +54690TIP3 H274134 8.292 6.150 9.265 -0.2442 0.4501 -0.4488 +54691TIP3 OH274135 11.398 5.962 14.860 -0.1388 0.2268 0.5541 +54691TIP3 H174136 11.386 5.903 14.935 -0.6146 -1.2378 -0.6259 +54691TIP3 H274137 11.309 5.986 14.834 -0.0551 -0.3608 -0.3349 +54692TIP3 OH274138 5.239 5.476 9.599 0.1076 -0.5803 0.5280 +54692TIP3 H174139 5.205 5.387 9.609 -1.2657 -0.0785 0.5318 +54692TIP3 H274140 5.278 5.496 9.684 -0.2673 -0.8995 0.7804 +54693TIP3 OH274141 11.411 2.633 14.688 0.5916 0.1746 -0.6223 +54693TIP3 H174142 11.409 2.627 14.784 -1.4345 -1.2499 -0.6945 +54693TIP3 H274143 11.499 2.666 14.668 1.9560 -1.7777 1.6301 +54694TIP3 OH274144 0.991 5.941 10.953 0.5519 -1.0967 -0.1876 +54694TIP3 H174145 0.901 5.972 10.958 0.6944 -0.6785 -0.1881 +54694TIP3 H274146 1.025 5.976 10.871 0.8982 -0.7386 0.0979 +54695TIP3 OH274147 3.406 10.653 8.589 0.0163 0.5750 0.4429 +54695TIP3 H174148 3.418 10.669 8.496 -0.3800 0.3874 0.3594 +54695TIP3 H274149 3.494 10.652 8.625 0.3750 -1.9296 -0.3386 +54696TIP3 OH274150 3.283 4.791 13.377 -0.1524 0.2106 0.2866 +54696TIP3 H174151 3.279 4.886 13.362 0.1160 0.2965 0.7423 +54696TIP3 H274152 3.338 4.759 13.305 0.8591 0.5810 0.8715 +54697TIP3 OH274153 10.228 1.975 12.403 -0.1681 0.3609 -0.5168 +54697TIP3 H174154 10.226 1.915 12.477 -2.8534 -0.3350 -1.0547 +54697TIP3 H274155 10.261 1.922 12.330 0.9107 0.5896 -0.2079 +54698TIP3 OH274156 5.946 6.377 14.654 0.7998 -0.2361 0.6177 +54698TIP3 H174157 5.901 6.410 14.731 0.8735 -0.2508 0.6674 +54698TIP3 H274158 5.976 6.290 14.680 -1.4925 -1.3866 -0.2906 +54699TIP3 OH274159 8.272 1.301 10.310 0.2329 -0.4803 0.3640 +54699TIP3 H174160 8.203 1.271 10.370 -2.0774 -0.9398 -2.2793 +54699TIP3 H274161 8.332 1.228 10.304 -0.7918 -1.3491 0.3634 +54700TIP3 OH274162 4.061 5.367 8.910 0.1273 0.0727 -0.3954 +54700TIP3 H174163 3.988 5.421 8.879 -0.3203 0.0418 0.5813 +54700TIP3 H274164 4.027 5.324 8.988 0.1390 -2.3892 -1.6562 +54701TIP3 OH274165 1.288 6.066 14.542 0.4237 -0.2743 -0.1302 +54701TIP3 H174166 1.314 6.125 14.613 -1.1409 1.3013 -0.7652 +54701TIP3 H274167 1.225 6.006 14.582 -0.2336 0.4223 -0.0840 +54702TIP3 OH274168 7.913 10.187 13.037 -0.5033 -0.2370 0.6442 +54702TIP3 H174169 7.850 10.245 12.994 -0.1065 0.2568 0.7225 +54702TIP3 H274170 7.973 10.161 12.967 0.1378 0.5601 0.8871 +54703TIP3 OH274171 8.863 5.247 8.964 -0.1945 -0.1552 0.3404 +54703TIP3 H174172 8.886 5.213 9.050 -0.2936 0.0027 0.4297 +54703TIP3 H274173 8.932 5.215 8.906 -0.7733 -1.2972 0.2427 +54704TIP3 OH274174 0.755 7.571 8.974 -0.2076 0.3724 0.2542 +54704TIP3 H174175 0.668 7.610 8.982 0.5407 2.1352 0.2891 +54704TIP3 H274176 0.801 7.597 9.054 0.5932 0.1170 -0.1062 +54705TIP3 OH274177 2.002 6.882 8.462 -0.0485 0.0613 -0.4390 +54705TIP3 H174178 2.030 6.854 8.375 0.2560 0.2362 -0.4016 +54705TIP3 H274179 2.084 6.905 8.507 -0.0356 -1.6498 0.4854 +54706TIP3 OH274180 0.600 2.740 8.713 -0.1782 -0.2127 -0.3619 +54706TIP3 H174181 0.516 2.752 8.669 -0.2194 -0.6838 -0.4161 +54706TIP3 H274182 0.578 2.690 8.792 -0.1971 1.1596 0.5242 +54707TIP3 OH274183 0.958 8.007 10.466 -0.2450 -0.0004 -0.5791 +54707TIP3 H174184 0.866 7.998 10.440 -0.1051 -2.4776 -0.4288 +54707TIP3 H274185 0.954 8.056 10.549 -1.2662 1.2267 -1.3060 +54708TIP3 OH274186 2.714 4.823 9.464 -0.6470 0.5826 -0.4966 +54708TIP3 H174187 2.636 4.777 9.432 -0.5984 0.7415 -0.8431 +54708TIP3 H274188 2.683 4.913 9.479 -1.3017 0.0190 2.1611 +54709TIP3 OH274189 8.745 7.619 12.575 0.0113 -0.8380 -0.3155 +54709TIP3 H174190 8.820 7.672 12.603 0.3315 -1.3111 -0.2644 +54709TIP3 H274191 8.784 7.543 12.533 -0.4540 -0.5675 -1.2644 +54710TIP3 OH274192 1.850 3.064 10.973 -0.5235 0.2038 0.3743 +54710TIP3 H174193 1.842 3.100 10.885 1.1155 -0.4999 -0.0982 +54710TIP3 H274194 1.812 3.132 11.030 -0.1302 1.3958 -0.7336 +54711TIP3 OH274195 2.763 0.743 11.859 0.3419 0.5422 -0.2375 +54711TIP3 H174196 2.734 0.805 11.926 -0.4097 -2.0458 1.9592 +54711TIP3 H274197 2.840 0.700 11.897 1.2117 0.4698 -1.9648 +54712TIP3 OH274198 10.030 7.306 10.260 0.0513 -0.3168 0.2392 +54712TIP3 H174199 10.072 7.276 10.179 1.6528 0.9536 0.5508 +54712TIP3 H274200 9.937 7.294 10.244 0.4444 -2.9063 -0.6313 +54713TIP3 OH274201 10.269 4.345 12.289 -0.4831 0.1273 -0.3428 +54713TIP3 H174202 10.254 4.321 12.380 1.5544 0.5800 0.1625 +54713TIP3 H274203 10.351 4.301 12.266 -0.4901 0.7594 -1.6613 +54714TIP3 OH274204 2.599 9.573 8.163 -0.3153 0.0135 0.0458 +54714TIP3 H174205 2.563 9.497 8.118 -0.8709 -1.6284 2.9975 +54714TIP3 H274206 2.663 9.536 8.224 1.6642 2.2701 -0.4929 +54715TIP3 OH274207 6.622 6.300 14.599 0.3232 -0.0869 -0.1405 +54715TIP3 H174208 6.652 6.216 14.565 1.6451 1.7293 -4.1396 +54715TIP3 H274209 6.671 6.365 14.548 -3.3593 3.1199 -0.0421 +54716TIP3 OH274210 9.526 2.521 8.621 0.5346 -0.1710 0.0483 +54716TIP3 H174211 9.544 2.483 8.535 -0.4254 -1.7408 0.4886 +54716TIP3 H274212 9.479 2.602 8.602 0.2576 -0.5336 -0.9120 +54717TIP3 OH274213 11.531 5.324 9.575 0.2119 0.2253 -0.4448 +54717TIP3 H174214 11.509 5.300 9.485 0.7943 0.5212 -0.6742 +54717TIP3 H274215 11.506 5.416 9.582 -0.0730 0.1321 -0.2191 +54718TIP3 OH274216 5.005 8.480 7.848 -0.0934 -0.2849 -0.5324 +54718TIP3 H174217 4.961 8.503 7.930 0.1418 -0.1789 -0.4358 +54718TIP3 H274218 4.946 8.416 7.807 -0.7445 0.4590 -0.7896 +54719TIP3 OH274219 10.689 3.145 9.063 0.0214 -0.0321 -0.0010 +54719TIP3 H174220 10.777 3.168 9.034 -0.5745 1.7434 -0.4617 +54719TIP3 H274221 10.650 3.227 9.091 -1.2362 -0.9133 0.9610 +54720TIP3 OH274222 2.954 10.672 11.145 0.4061 0.2779 -0.4294 +54720TIP3 H174223 2.904 10.599 11.109 -0.1965 0.6771 -0.4093 +54720TIP3 H274224 2.970 10.730 11.071 -0.9574 1.1693 -0.0583 +54721TIP3 OH274225 0.833 8.878 14.695 0.2247 0.1605 -0.4487 +54721TIP3 H174226 0.792 8.930 14.627 -0.1320 -0.2304 -0.5321 +54721TIP3 H274227 0.830 8.788 14.663 0.1168 -0.0186 0.0485 +54722TIP3 OH274228 9.899 7.978 8.836 -0.2448 0.6503 -0.0406 +54722TIP3 H174229 9.827 7.982 8.773 0.7232 -0.1928 -1.2326 +54722TIP3 H274230 9.921 7.885 8.842 1.5630 1.0196 -0.6534 +54723TIP3 OH274231 9.833 3.801 8.581 -0.0479 -0.6053 0.1662 +54723TIP3 H174232 9.817 3.790 8.675 0.1537 -1.5173 0.0989 +54723TIP3 H274233 9.854 3.894 8.572 0.9438 -0.6996 1.1884 +54724TIP3 OH274234 0.336 2.702 10.810 -0.3922 -0.1724 0.5778 +54724TIP3 H174235 0.308 2.751 10.733 -2.2972 -2.4919 -0.3386 +54724TIP3 H274236 0.263 2.710 10.871 0.6129 0.6685 1.7206 +54725TIP3 OH274237 0.905 9.603 11.679 0.0144 0.1568 -0.3041 +54725TIP3 H174238 0.838 9.643 11.623 -0.7936 1.4153 1.4615 +54725TIP3 H274239 0.872 9.515 11.696 -1.0141 0.6233 0.2187 +54726TIP3 OH274240 4.020 7.711 9.238 0.3597 0.0854 -0.5977 +54726TIP3 H174241 4.057 7.625 9.259 -0.0555 -0.2779 -1.3510 +54726TIP3 H274242 4.060 7.735 9.154 -1.7171 -0.6945 -1.8755 +54727TIP3 OH274243 9.886 5.881 10.433 -0.1877 0.1250 0.4329 +54727TIP3 H174244 9.883 5.944 10.505 2.4051 0.8730 -0.0016 +54727TIP3 H274245 9.821 5.914 10.370 0.9955 2.3761 0.2688 +54728TIP3 OH274246 5.768 3.666 8.486 0.2854 -0.2983 0.1980 +54728TIP3 H174247 5.734 3.641 8.400 1.0771 1.7811 -0.8028 +54728TIP3 H274248 5.805 3.586 8.522 -2.3524 -1.8200 -0.2313 +54729TIP3 OH274249 6.324 2.165 7.799 -0.0301 0.0155 0.8676 +54729TIP3 H174250 6.370 2.081 7.793 0.4505 0.3394 -0.2611 +54729TIP3 H274251 6.391 2.230 7.783 -0.9419 0.4819 -1.4736 +54730TIP3 OH274252 8.645 9.331 8.812 0.2429 -0.0928 0.1475 +54730TIP3 H174253 8.617 9.243 8.787 -0.9251 0.0918 0.7343 +54730TIP3 H274254 8.716 9.317 8.874 0.5220 -0.6020 -0.2772 +54731TIP3 OH274255 2.610 9.765 10.356 -0.1383 -0.4735 0.5321 +54731TIP3 H174256 2.554 9.723 10.421 -0.6716 -0.1661 0.2832 +54731TIP3 H274257 2.690 9.786 10.403 0.1650 -1.8100 0.6428 +54732TIP3 OH274258 8.298 7.983 12.869 -0.6799 0.7109 0.1393 +54732TIP3 H174259 8.313 7.973 12.963 -0.8682 0.3480 0.1302 +54732TIP3 H274260 8.360 7.924 12.828 0.6056 2.1164 -0.0340 +54733TIP3 OH274261 3.939 10.527 14.616 -0.0005 0.3372 -0.4191 +54733TIP3 H174262 3.932 10.462 14.686 1.7756 1.3888 0.8450 +54733TIP3 H274263 3.954 10.610 14.662 1.0849 1.0923 -2.0173 +54734TIP3 OH274264 10.866 0.657 9.006 -0.3220 -0.2909 -0.8028 +54734TIP3 H174265 10.904 0.578 9.045 -2.8760 -0.7689 0.9596 +54734TIP3 H274266 10.866 0.721 9.076 0.5861 0.9258 -1.8695 +54735TIP3 OH274267 4.317 1.927 11.878 0.3657 -0.3509 0.2087 +54735TIP3 H174268 4.361 2.012 11.887 -1.1247 0.2764 2.4412 +54735TIP3 H274269 4.224 1.949 11.875 0.0206 -1.8353 -1.2126 +54736TIP3 OH274270 9.582 1.136 14.557 -0.1333 -0.0539 0.4422 +54736TIP3 H174271 9.624 1.118 14.641 -0.2466 -0.7775 0.3514 +54736TIP3 H274272 9.488 1.139 14.578 -0.0698 1.3268 0.6057 +54737TIP3 OH274273 5.810 4.627 13.901 0.2963 0.2233 -0.3693 +54737TIP3 H174274 5.778 4.576 13.827 0.7159 -0.3818 -0.1451 +54737TIP3 H274275 5.750 4.607 13.972 -0.1183 0.8198 -0.5375 +54738TIP3 OH274276 8.506 6.433 11.008 0.5627 -0.0349 0.1595 +54738TIP3 H174277 8.436 6.475 11.059 -1.2145 -0.0168 -2.1172 +54738TIP3 H274278 8.471 6.348 10.983 -0.0107 1.0563 -3.4259 +54739TIP3 OH274279 0.468 6.958 9.403 0.4364 0.7336 0.6003 +54739TIP3 H174280 0.456 6.936 9.311 2.8242 1.1619 0.1050 +54739TIP3 H274281 0.476 7.053 9.405 -0.1052 0.7766 1.3341 +54740TIP3 OH274282 3.551 8.169 11.239 0.5395 -0.3182 -0.3749 +54740TIP3 H174283 3.583 8.082 11.215 0.8723 -0.3467 0.1609 +54740TIP3 H274284 3.494 8.153 11.315 0.1455 -0.1331 -0.6247 +54741TIP3 OH274285 10.618 2.642 8.941 0.2383 0.1660 -0.2222 +54741TIP3 H174286 10.629 2.563 8.994 -0.3017 -0.7077 -1.3568 +54741TIP3 H274287 10.706 2.661 8.908 0.3468 -0.0464 -0.0601 +54742TIP3 OH274288 0.440 10.712 12.937 0.5459 -0.1879 -0.0476 +54742TIP3 H174289 0.351 10.681 12.920 0.3385 -0.1560 0.8847 +54742TIP3 H274290 0.431 10.807 12.949 0.9583 0.0473 -1.4964 +54743TIP3 OH274291 8.032 5.879 13.633 -0.3703 -0.1183 0.1739 +54743TIP3 H174292 8.122 5.848 13.648 0.8639 2.7793 -0.4246 +54743TIP3 H274293 8.026 5.889 13.538 -0.7014 1.2021 0.3057 +54744TIP3 OH274294 9.500 8.056 9.348 0.0090 0.0601 0.0447 +54744TIP3 H174295 9.449 8.112 9.290 -0.1960 0.3962 0.5419 +54744TIP3 H274296 9.590 8.061 9.313 -0.3802 -0.9635 -1.1526 +54745TIP3 OH274297 2.206 0.085 8.483 -0.4340 0.3534 -0.0587 +54745TIP3 H174298 2.150 0.110 8.557 0.7604 -0.7732 1.2657 +54745TIP3 H274299 2.217 -0.009 8.492 1.2230 0.4663 -0.6066 +54746TIP3 OH274300 9.512 3.360 10.741 0.4124 0.5992 -0.2876 +54746TIP3 H174301 9.512 3.390 10.650 -0.2456 0.3302 -0.3852 +54746TIP3 H274302 9.424 3.323 10.754 0.8419 -0.3005 0.1542 +54747TIP3 OH274303 9.515 5.849 13.841 0.6058 -0.2231 0.0329 +54747TIP3 H174304 9.504 5.892 13.926 0.6789 -0.8671 0.3811 +54747TIP3 H274305 9.610 5.835 13.834 0.5619 -0.5298 0.0320 +54748TIP3 OH274306 6.900 7.433 10.049 0.4068 0.9209 0.2247 +54748TIP3 H174307 6.903 7.444 10.144 -2.7162 -0.5728 0.6269 +54748TIP3 H274308 6.808 7.413 10.030 1.1365 0.0136 -2.9872 +54749TIP3 OH274309 10.497 8.437 14.637 -0.1421 0.2849 -0.1280 +54749TIP3 H174310 10.512 8.409 14.727 1.4320 1.8570 0.1479 +54749TIP3 H274311 10.578 8.416 14.592 -1.4961 -2.0814 -1.6888 +54750TIP3 OH274312 6.955 1.743 14.376 0.1339 0.0837 0.4203 +54750TIP3 H174313 7.016 1.800 14.423 -1.3792 1.6252 0.5864 +54750TIP3 H274314 7.009 1.704 14.307 0.8444 3.3700 -1.0899 +54751TIP3 OH274315 2.901 7.234 10.145 0.1421 0.2765 0.0728 +54751TIP3 H174316 2.821 7.265 10.103 1.6606 2.4727 -1.4282 +54751TIP3 H274317 2.883 7.241 10.239 -1.0107 1.9187 -0.2354 +54752TIP3 OH274318 0.505 0.567 10.019 -0.3470 -0.0586 -0.5542 +54752TIP3 H174319 0.413 0.585 10.001 -0.7138 -1.0827 0.1845 +54752TIP3 H274320 0.534 0.642 10.072 -1.1831 -0.4214 0.4624 +54753TIP3 OH274321 2.508 2.641 7.779 0.2045 0.1495 -0.4048 +54753TIP3 H174322 2.438 2.699 7.748 -0.5217 1.3380 3.0311 +54753TIP3 H274323 2.563 2.628 7.702 -3.7723 -1.0458 -3.4265 +54754TIP3 OH274324 8.613 3.796 14.365 0.5800 -0.9117 0.5582 +54754TIP3 H174325 8.602 3.718 14.310 0.1651 0.4073 -1.3597 +54754TIP3 H274326 8.581 3.770 14.451 1.1650 -3.0637 0.1839 +54755TIP3 OH274327 10.591 10.965 8.354 0.7767 0.4193 0.4137 +54755TIP3 H174328 10.646 10.905 8.404 -1.2078 -2.2367 -0.3293 +54755TIP3 H274329 10.569 10.917 8.274 -0.5468 2.3509 -0.4711 +54756TIP3 OH274330 1.852 0.917 7.336 -0.1282 0.4742 0.1911 +54756TIP3 H174331 1.910 0.972 7.390 1.3807 -1.5106 0.7091 +54756TIP3 H274332 1.825 0.846 7.395 -0.7829 -0.1877 -0.8746 +54757TIP3 OH274333 8.794 2.451 9.194 0.3939 -0.0483 -0.1656 +54757TIP3 H174334 8.708 2.414 9.215 0.3332 1.4125 2.6739 +54757TIP3 H274335 8.777 2.511 9.121 -0.7525 -0.7033 -0.4512 +54758TIP3 OH274336 3.751 8.152 14.207 -0.2758 1.0041 0.0117 +54758TIP3 H174337 3.841 8.183 14.216 0.2266 -0.2580 -0.4628 +54758TIP3 H274338 3.721 8.187 14.123 0.5082 -0.2766 -0.8307 +54759TIP3 OH274339 9.127 4.719 11.605 0.5477 0.0075 0.3511 +54759TIP3 H174340 9.128 4.812 11.580 3.6207 0.1014 0.3795 +54759TIP3 H274341 9.117 4.672 11.522 0.8599 0.3708 0.1030 +54760TIP3 OH274342 5.889 3.735 10.666 0.2765 -0.1375 0.2525 +54760TIP3 H174343 5.949 3.661 10.660 1.8690 1.1819 -1.4803 +54760TIP3 H274344 5.919 3.784 10.743 0.6287 -0.1695 0.1400 +54761TIP3 OH274345 1.635 11.524 13.346 0.1438 -0.3032 0.5709 +54761TIP3 H174346 1.672 11.551 13.261 0.0039 0.0484 0.6215 +54761TIP3 H274347 1.706 11.539 13.408 0.1002 -0.1444 0.5831 +54762TIP3 OH274348 3.157 1.102 11.896 0.1213 0.4780 -0.4834 +54762TIP3 H174349 3.157 1.076 11.804 -0.7026 -1.4524 0.0269 +54762TIP3 H274350 3.248 1.093 11.924 -0.2654 -3.7284 0.0674 +54763TIP3 OH274351 7.235 1.171 9.442 -0.4665 0.8723 0.0526 +54763TIP3 H174352 7.235 1.239 9.510 0.4452 0.8897 0.0442 +54763TIP3 H274353 7.247 1.090 9.490 1.7615 1.0204 -0.1922 +54764TIP3 OH274354 8.256 7.633 12.616 -0.1668 -0.0037 0.4328 +54764TIP3 H174355 8.199 7.688 12.563 0.8568 0.6992 0.0274 +54764TIP3 H274356 8.341 7.635 12.571 0.0050 -1.6052 0.6196 +54765TIP3 OH274357 9.736 10.667 14.420 0.5880 -0.5306 0.0170 +54765TIP3 H174358 9.812 10.723 14.407 -1.3003 1.8898 -1.4438 +54765TIP3 H274359 9.763 10.606 14.489 2.8037 2.2416 1.8665 +54766TIP3 OH274360 6.340 4.855 8.184 1.3242 -0.0783 -0.2673 +54766TIP3 H174361 6.300 4.805 8.113 1.9180 -0.1711 -0.5419 +54766TIP3 H274362 6.434 4.844 8.171 1.4421 0.1655 0.3472 +54767TIP3 OH274363 11.087 4.998 10.552 -0.0714 0.2612 0.2841 +54767TIP3 H174364 11.028 5.017 10.479 -0.1038 -0.6060 0.0802 +54767TIP3 H274365 11.096 5.082 10.597 -1.7754 0.3425 0.5399 +54768TIP3 OH274366 0.997 2.102 13.278 0.0321 -0.2229 0.0873 +54768TIP3 H174367 1.048 2.156 13.218 -0.0888 0.4161 0.5457 +54768TIP3 H274368 1.047 2.021 13.288 1.5568 0.8187 1.3944 +54769TIP3 OH274369 0.748 2.477 8.291 0.4072 0.3126 -0.1086 +54769TIP3 H174370 0.713 2.505 8.376 -0.5769 0.6640 -0.6084 +54769TIP3 H274371 0.740 2.382 8.291 -1.0077 0.4080 -0.3760 +54770TIP3 OH274372 0.115 7.534 12.289 -0.1040 -0.2626 -0.0802 +54770TIP3 H174373 0.150 7.485 12.364 -1.3388 0.7145 1.2116 +54770TIP3 H274374 0.096 7.468 12.223 0.1957 -1.2685 0.8111 +54771TIP3 OH274375 1.145 9.868 11.107 -0.2091 -0.5294 0.2922 +54771TIP3 H174376 1.235 9.847 11.081 -0.6232 -0.0089 -1.7831 +54771TIP3 H274377 1.121 9.941 11.049 -1.7061 -0.1561 1.3456 +54772TIP3 OH274378 6.350 8.540 11.654 -0.0838 -0.5040 -0.5236 +54772TIP3 H174379 6.336 8.525 11.561 -0.0590 -0.3214 -0.5584 +54772TIP3 H274380 6.345 8.453 11.694 -0.0339 -0.5898 -0.7023 +54773TIP3 OH274381 6.572 8.384 12.787 0.4315 0.0145 -0.0300 +54773TIP3 H174382 6.604 8.469 12.757 0.4429 0.7359 1.8629 +54773TIP3 H274383 6.633 8.321 12.748 0.9912 0.9432 -0.7183 +54774TIP3 OH274384 0.290 9.418 13.372 0.8850 0.1894 0.0062 +54774TIP3 H174385 0.302 9.433 13.279 -1.0274 -0.6612 -0.4167 +54774TIP3 H274386 0.367 9.367 13.399 0.6457 -1.0186 -1.4840 +54775TIP3 OH274387 2.321 5.103 13.022 0.3521 0.1437 0.0772 +54775TIP3 H174388 2.262 5.144 13.086 -1.9069 -0.7120 -1.3267 +54775TIP3 H274389 2.301 5.146 12.939 -1.2599 -2.7531 -1.2106 +54776TIP3 OH274390 11.175 3.528 11.624 -0.1082 -0.1280 -0.0094 +54776TIP3 H174391 11.240 3.516 11.694 1.2011 0.9402 -0.9938 +54776TIP3 H274392 11.148 3.619 11.632 1.0054 0.3968 -1.6211 +54777TIP3 OH274393 10.166 5.146 10.287 0.2782 0.1132 -0.2155 +54777TIP3 H174394 10.252 5.117 10.317 0.7713 2.0836 0.4278 +54777TIP3 H274395 10.185 5.207 10.216 -0.6261 0.1659 -0.4252 +54778TIP3 OH274396 11.513 10.458 10.270 0.1751 -0.6735 -0.1313 +54778TIP3 H174397 11.447 10.423 10.211 1.2659 -2.4002 -0.3940 +54778TIP3 H274398 11.573 10.506 10.213 1.6088 -2.9120 -0.6181 +54779TIP3 OH274399 7.230 5.862 13.977 0.1793 -0.1466 -0.4413 +54779TIP3 H174400 7.292 5.889 14.045 -0.6348 1.4570 -0.2855 +54779TIP3 H274401 7.285 5.827 13.907 1.1397 -0.2566 0.3454 +54780TIP3 OH274402 3.355 3.184 9.410 -0.5520 0.6379 -0.1684 +54780TIP3 H174403 3.382 3.218 9.325 2.2857 0.8640 0.7271 +54780TIP3 H274404 3.327 3.262 9.459 0.8523 1.0018 0.1054 +54781TIP3 OH274405 8.546 0.981 13.253 -0.2122 -0.0147 -0.5664 +54781TIP3 H174406 8.455 1.005 13.273 0.5104 0.6342 2.6242 +54781TIP3 H274407 8.590 1.065 13.238 0.4366 0.0065 1.1642 +54782TIP3 OH274408 6.082 4.606 10.016 0.2388 -0.1721 0.8114 +54782TIP3 H174409 6.155 4.599 10.077 0.4552 -1.4255 0.4443 +54782TIP3 H274410 6.111 4.557 9.939 0.9524 3.2669 -1.3113 +54783TIP3 OH274411 3.837 5.676 11.918 0.3978 -0.6103 -0.1198 +54783TIP3 H174412 3.908 5.726 11.878 1.3245 -0.4111 1.6581 +54783TIP3 H274413 3.876 5.590 11.936 0.7626 -0.0303 2.2488 +54784TIP3 OH274414 5.835 0.095 14.721 -0.5176 0.4613 0.0497 +54784TIP3 H174415 5.891 0.121 14.648 -0.2935 1.5581 0.5968 +54784TIP3 H274416 5.890 0.107 14.799 -0.6015 -1.1118 0.3890 +54785TIP3 OH274417 10.295 0.442 12.558 -0.2256 -0.1625 -0.4986 +54785TIP3 H174418 10.378 0.417 12.517 0.1917 -0.2129 0.3423 +54785TIP3 H274419 10.232 0.377 12.527 0.5944 -1.6599 0.7825 +54786TIP3 OH274420 4.027 3.388 8.390 -0.2225 0.0733 0.7325 +54786TIP3 H174421 4.011 3.450 8.319 -0.7871 -0.6256 0.2363 +54786TIP3 H274422 3.947 3.388 8.441 -1.1304 -1.9024 -0.5771 +54787TIP3 OH274423 4.956 5.111 13.646 -0.0974 -0.7482 0.1441 +54787TIP3 H174424 4.975 5.018 13.632 -0.7970 -0.7688 -0.8040 +54787TIP3 H274425 4.971 5.152 13.560 2.0066 0.3657 0.9763 +54788TIP3 OH274426 6.780 4.832 9.362 -0.0168 -0.2226 -0.1406 +54788TIP3 H174427 6.722 4.888 9.413 0.8442 -0.9870 1.8190 +54788TIP3 H274428 6.810 4.887 9.290 0.1455 1.5743 1.2271 +54789TIP3 OH274429 5.674 4.703 9.100 -0.2466 -0.3934 -0.1668 +54789TIP3 H174430 5.763 4.674 9.082 0.1935 1.1335 -0.5450 +54789TIP3 H274431 5.628 4.692 9.017 0.6711 2.5640 -1.1941 +54790TIP3 OH274432 0.815 4.929 7.921 -0.2030 0.0713 0.2676 +54790TIP3 H174433 0.822 4.920 7.826 1.5961 -1.6362 0.5027 +54790TIP3 H274434 0.740 4.987 7.934 -1.8466 -1.3389 -2.1337 +54791TIP3 OH274435 4.098 10.480 12.309 0.4944 0.3478 -0.1644 +54791TIP3 H174436 4.027 10.486 12.246 1.2039 0.8728 -0.9221 +54791TIP3 H274437 4.090 10.559 12.362 0.2148 0.1574 0.0852 +54792TIP3 OH274438 2.039 8.081 11.030 -0.6999 -0.1354 0.1602 +54792TIP3 H174439 1.988 8.050 10.955 -1.0061 -0.5194 0.5207 +54792TIP3 H274440 2.067 8.169 11.006 -2.8217 0.7148 0.5508 +54793TIP3 OH274441 9.022 3.207 8.875 -0.1056 0.3168 -0.3873 +54793TIP3 H174442 8.955 3.276 8.877 -0.1374 0.2834 1.1131 +54793TIP3 H274443 9.105 3.255 8.873 -0.1231 0.4285 0.8309 +54794TIP3 OH274444 10.276 2.469 11.704 0.5464 -0.4798 0.1517 +54794TIP3 H174445 10.315 2.526 11.769 -0.5218 0.7043 -0.2033 +54794TIP3 H274446 10.341 2.464 11.634 0.5363 0.6071 0.0390 +54795TIP3 OH274447 9.508 6.527 12.375 -0.2727 0.4325 0.7548 +54795TIP3 H174448 9.520 6.534 12.470 0.6837 0.9561 0.6145 +54795TIP3 H274449 9.584 6.477 12.346 0.1963 1.4918 0.1076 +54796TIP3 OH274450 3.434 8.759 8.587 -0.2108 -0.1193 0.1476 +54796TIP3 H174451 3.366 8.695 8.611 -0.5338 0.3472 0.4920 +54796TIP3 H274452 3.464 8.730 8.501 -1.3171 0.0421 -0.3080 +54797TIP3 OH274453 0.815 7.317 8.700 0.1974 0.0081 0.0099 +54797TIP3 H174454 0.746 7.270 8.654 -0.6953 1.2376 0.0153 +54797TIP3 H274455 0.892 7.262 8.693 -0.0299 -0.0832 -2.5454 +54798TIP3 OH274456 6.835 2.312 13.448 0.0397 -0.2098 -0.3238 +54798TIP3 H174457 6.760 2.269 13.406 -0.2853 0.4429 -0.4225 +54798TIP3 H274458 6.861 2.251 13.518 -1.4520 0.1666 0.5985 +54799TIP3 OH274459 5.614 7.864 9.041 0.2193 0.2856 -0.1165 +54799TIP3 H174460 5.613 7.771 9.062 1.3284 0.7821 2.4922 +54799TIP3 H274461 5.551 7.903 9.101 -0.9005 1.1540 -1.7991 +54800TIP3 OH274462 10.286 2.673 7.339 0.2269 0.8297 0.1936 +54800TIP3 H174463 10.200 2.700 7.307 -0.4744 -0.9231 0.5040 +54800TIP3 H274464 10.323 2.622 7.267 -0.9644 -2.3346 1.6416 +54801TIP3 OH274465 11.085 3.496 8.533 -0.1742 -0.4727 0.7318 +54801TIP3 H174466 11.127 3.412 8.549 -1.2572 -1.2372 -0.2497 +54801TIP3 H274467 11.069 3.532 8.620 1.3799 -0.7069 1.1429 +54802TIP3 OH274468 8.595 0.427 10.879 0.0304 -0.6918 -0.0184 +54802TIP3 H174469 8.649 0.441 10.802 -0.6985 -0.5848 -0.5204 +54802TIP3 H274470 8.653 0.446 10.953 0.4975 0.0092 -0.5563 +54803TIP3 OH274471 0.794 2.372 12.249 -0.1195 0.1807 -0.1907 +54803TIP3 H174472 0.746 2.445 12.286 -1.7765 -0.9423 -0.0077 +54803TIP3 H274473 0.867 2.358 12.309 -0.7761 0.5995 0.7285 +54804TIP3 OH274474 6.478 2.963 13.862 0.3406 0.0449 -0.5448 +54804TIP3 H174475 6.488 3.038 13.803 0.2918 0.9723 0.5984 +54804TIP3 H274476 6.386 2.965 13.888 0.8659 1.0632 1.3692 +54805TIP3 OH274477 7.387 9.196 10.812 0.0885 -0.5493 -0.0892 +54805TIP3 H174478 7.303 9.221 10.773 0.0236 2.6027 1.7413 +54805TIP3 H274479 7.373 9.204 10.906 2.4717 0.1872 0.2491 +54806TIP3 OH274480 3.312 8.285 12.432 -0.1456 0.2013 -0.1415 +54806TIP3 H174481 3.318 8.283 12.337 -0.7886 -0.9013 -0.1726 +54806TIP3 H274482 3.234 8.339 12.450 -0.6737 -0.5019 -0.2835 +54807TIP3 OH274483 7.556 7.559 8.893 -0.2484 -0.7925 -0.4816 +54807TIP3 H174484 7.648 7.577 8.876 -0.8330 0.9157 -2.2444 +54807TIP3 H274485 7.547 7.566 8.988 1.2287 0.0157 -0.3735 +54808TIP3 OH274486 5.648 9.244 10.007 0.4855 0.3642 -0.3568 +54808TIP3 H174487 5.724 9.189 9.992 -0.2255 -1.6556 2.5891 +54808TIP3 H274488 5.573 9.191 9.979 -0.0455 0.9964 -0.1706 +54809TIP3 OH274489 7.880 6.331 9.569 -0.2018 -0.3706 -0.6256 +54809TIP3 H174490 7.921 6.264 9.624 -0.3120 -0.8208 -1.0811 +54809TIP3 H274491 7.953 6.371 9.522 -0.1482 -0.2500 -0.4412 +54810TIP3 OH274492 9.149 9.686 9.335 0.1658 -0.1680 0.7487 +54810TIP3 H174493 9.228 9.740 9.341 1.0153 -1.3735 0.8814 +54810TIP3 H274494 9.099 9.726 9.263 1.7002 -0.3395 -0.4908 +54811TIP3 OH274495 0.505 2.250 8.931 0.1074 -0.5781 0.0465 +54811TIP3 H174496 0.484 2.158 8.914 -1.6198 -0.4612 1.2517 +54811TIP3 H274497 0.499 2.258 9.026 -0.1865 0.8756 -0.0766 +54812TIP3 OH274498 1.688 0.498 8.418 -1.0918 -0.6130 -0.0272 +54812TIP3 H174499 1.755 0.462 8.476 -1.2594 0.0771 0.6157 +54812TIP3 H274500 1.639 0.421 8.388 -1.3347 -0.9622 1.1810 +54813TIP3 OH274501 9.948 10.784 12.119 -0.6988 0.1961 -0.2473 +54813TIP3 H174502 9.853 10.788 12.106 -0.7132 2.4489 0.0888 +54813TIP3 H274503 9.960 10.784 12.214 -0.3400 -1.8058 -0.2426 +54814TIP3 OH274504 0.372 0.583 13.582 -0.0290 0.6230 0.2871 +54814TIP3 H174505 0.462 0.599 13.552 -0.1607 -1.1895 -1.2547 +54814TIP3 H274506 0.318 0.596 13.505 -0.9260 0.2608 0.8413 +54815TIP3 OH274507 3.290 1.712 11.299 -0.1790 -0.1846 -0.0040 +54815TIP3 H174508 3.333 1.633 11.267 1.1019 0.8636 -1.0159 +54815TIP3 H274509 3.357 1.780 11.291 -1.6586 1.2805 -0.4542 +54816TIP3 OH274510 5.673 0.771 12.787 0.0041 0.0624 -0.1726 +54816TIP3 H174511 5.635 0.794 12.872 2.7102 0.6732 0.9677 +54816TIP3 H274512 5.671 0.675 12.785 -0.6972 0.0643 0.2693 +54817TIP3 OH274513 1.683 6.587 8.460 0.1208 -0.1011 0.0267 +54817TIP3 H174514 1.706 6.659 8.519 -0.6267 0.3006 -0.1502 +54817TIP3 H274515 1.732 6.512 8.492 -1.6848 -0.4018 2.3619 +54818TIP3 OH274516 2.138 7.129 14.206 0.0123 0.8580 0.1089 +54818TIP3 H174517 2.201 7.078 14.257 0.1079 -1.2537 -1.9720 +54818TIP3 H274518 2.071 7.065 14.181 -0.6366 2.0875 -1.4036 +54819TIP3 OH274519 3.333 11.261 12.817 -0.3350 -0.3419 0.2153 +54819TIP3 H174520 3.279 11.184 12.800 0.8045 -1.8400 2.8560 +54819TIP3 H274521 3.311 11.286 12.907 0.5294 1.4330 -0.0149 +54820TIP3 OH274522 11.408 11.088 11.703 -0.2569 -0.2933 -0.7187 +54820TIP3 H174523 11.465 11.059 11.775 -1.0918 -0.0106 0.0828 +54820TIP3 H274524 11.319 11.074 11.736 -0.7066 2.2956 -0.6235 +54821TIP3 OH274525 5.252 4.795 9.605 0.1626 0.0693 -0.3372 +54821TIP3 H174526 5.234 4.743 9.683 0.7897 -1.2393 -1.0308 +54821TIP3 H274527 5.319 4.858 9.634 0.1001 -0.1318 0.2678 +54822TIP3 OH274528 8.122 8.110 15.588 0.3704 -0.2480 -0.5732 +54822TIP3 H174529 8.170 8.191 15.578 -0.3739 0.1517 -1.0005 +54822TIP3 H274530 8.048 8.133 15.645 0.3455 -0.7095 -0.4102 +54823TIP3 OH274531 0.040 10.258 9.907 0.4222 0.2291 -0.5370 +54823TIP3 H174532 0.023 10.351 9.888 0.9803 0.0682 -1.9380 +54823TIP3 H274533 -0.046 10.216 9.896 0.2787 0.4979 -0.4598 +54824TIP3 OH274534 4.118 5.596 7.256 -0.0772 -0.6364 0.3117 +54824TIP3 H174535 4.087 5.686 7.253 1.7748 0.0383 0.0493 +54824TIP3 H274536 4.213 5.604 7.266 0.3149 -2.5227 -1.2269 +54825TIP3 OH274537 11.422 9.212 15.077 -0.1600 -0.3930 0.2435 +54825TIP3 H174538 11.478 9.284 15.107 -1.2350 0.7094 -0.2818 +54825TIP3 H274539 11.371 9.188 15.154 -0.1674 -0.2196 0.2945 +54826TIP3 OH274540 3.919 9.320 14.630 0.6219 -0.3246 0.0211 +54826TIP3 H174541 3.939 9.393 14.688 2.2303 -0.8709 0.2058 +54826TIP3 H274542 3.852 9.354 14.571 -1.5863 0.0485 2.5433 +54827TIP3 OH274543 0.227 7.172 14.341 0.0800 -0.2560 0.9593 +54827TIP3 H174544 0.229 7.171 14.437 0.6509 0.3551 0.9653 +54827TIP3 H274545 0.197 7.085 14.316 -0.7699 -0.1920 1.7076 +54828TIP3 OH274546 1.934 3.612 11.430 -0.2726 0.1160 -0.2211 +54828TIP3 H174547 1.937 3.689 11.487 -0.1808 -0.5377 0.6751 +54828TIP3 H274548 1.881 3.548 11.478 -1.9416 0.2458 -1.7767 +54829TIP3 OH274549 8.949 5.957 11.885 -0.1115 -0.2803 -0.4980 +54829TIP3 H174550 8.902 5.960 11.802 -0.1558 -0.6830 -0.4875 +54829TIP3 H274551 9.034 5.997 11.866 -0.8309 1.4681 -0.2628 +54830TIP3 OH274552 8.271 0.674 8.283 0.3650 -0.7141 -0.6508 +54830TIP3 H174553 8.219 0.594 8.284 0.9194 -1.0894 -1.0336 +54830TIP3 H274554 8.257 0.710 8.195 -1.3053 0.5793 0.0959 +54831TIP3 OH274555 11.039 4.408 14.063 0.2284 -0.0540 -0.0265 +54831TIP3 H174556 11.062 4.317 14.043 2.5038 0.2267 0.9331 +54831TIP3 H274557 11.005 4.443 13.981 -0.8237 -1.7783 -0.3780 +54832TIP3 OH274558 5.217 8.484 8.228 0.4187 -0.0349 -0.6876 +54832TIP3 H174559 5.154 8.413 8.214 -1.7843 1.7442 -0.4919 +54832TIP3 H274560 5.227 8.490 8.323 -0.7131 0.8893 -0.5912 +54833TIP3 OH274561 10.514 7.675 9.618 0.1323 0.1769 -0.0954 +54833TIP3 H174562 10.485 7.718 9.537 2.7404 0.7959 -0.7705 +54833TIP3 H274563 10.460 7.716 9.686 -0.8490 0.9684 -1.2932 +54834TIP3 OH274564 7.920 8.364 9.586 -0.3197 -0.1465 0.5922 +54834TIP3 H174565 7.836 8.410 9.582 0.5189 1.4015 -0.5391 +54834TIP3 H274566 7.905 8.290 9.644 -2.2051 0.6268 1.1530 +54835TIP3 OH274567 3.826 8.989 13.135 0.0620 -0.3382 -0.1514 +54835TIP3 H174568 3.761 8.926 13.167 -1.0883 0.7145 -0.3343 +54835TIP3 H274569 3.859 9.032 13.214 1.3649 -1.5852 0.0431 +54836TIP3 OH274570 2.225 5.364 8.415 0.5872 -0.2949 0.3751 +54836TIP3 H174571 2.312 5.395 8.440 1.8735 -2.2102 -1.4371 +54836TIP3 H274572 2.186 5.437 8.367 1.9569 -0.0460 -0.3983 +54837TIP3 OH274573 8.639 11.475 11.288 -0.6405 -0.1891 0.3113 +54837TIP3 H174574 8.613 11.398 11.238 -1.4392 0.5161 -0.3934 +54837TIP3 H274575 8.733 11.481 11.275 -0.6947 -0.5763 -0.3034 +54838TIP3 OH274576 4.199 3.275 9.019 0.3544 -0.0507 -0.4824 +54838TIP3 H174577 4.167 3.188 8.993 1.7569 -0.4208 -1.0700 +54838TIP3 H274578 4.188 3.329 8.941 1.3714 -0.2519 -0.7775 +54839TIP3 OH274579 5.676 3.033 12.732 -0.2516 0.1294 0.1456 +54839TIP3 H174580 5.654 2.979 12.808 -0.9895 -0.3264 -0.3778 +54839TIP3 H274581 5.771 3.038 12.733 -0.2629 0.7065 1.4929 +54840TIP3 OH274582 3.775 3.872 9.980 0.1731 0.2338 -0.6752 +54840TIP3 H174583 3.687 3.857 10.013 -0.6589 2.0826 -1.8563 +54840TIP3 H274584 3.766 3.869 9.885 1.9645 -2.2430 -0.8728 +54841TIP3 OH274585 0.604 9.275 12.111 0.8689 -0.2937 -0.2122 +54841TIP3 H174586 0.546 9.213 12.156 0.6595 -0.0303 -0.1182 +54841TIP3 H274587 0.634 9.335 12.179 -0.4960 0.9122 -0.6224 +54842TIP3 OH274588 8.653 0.378 12.813 0.8083 0.0986 -0.3269 +54842TIP3 H174589 8.563 0.407 12.831 1.3213 1.3195 0.4100 +54842TIP3 H274590 8.645 0.284 12.797 -0.3754 -0.1595 1.4922 +54843TIP3 OH274591 8.461 3.262 13.797 -0.2397 0.2532 0.2254 +54843TIP3 H174592 8.503 3.286 13.714 -2.1222 2.3059 -0.2399 +54843TIP3 H274593 8.388 3.205 13.770 0.8534 -1.4761 0.8026 +54844TIP3 OH274594 7.450 0.651 13.172 -0.7305 -0.5802 -0.7130 +54844TIP3 H174595 7.360 0.623 13.155 -0.7208 -0.2490 -1.3265 +54844TIP3 H274596 7.484 0.676 13.086 -0.6687 1.1217 -0.2270 +54845TIP3 OH274597 9.813 5.871 14.091 0.6066 -0.4034 -0.1170 +54845TIP3 H174598 9.790 5.810 14.161 1.3551 -1.6518 -0.9073 +54845TIP3 H274599 9.803 5.819 14.011 -0.6439 1.1184 -0.9910 +54846TIP3 OH274600 5.908 8.636 12.287 0.5273 -0.0200 -0.1690 +54846TIP3 H174601 5.863 8.571 12.342 0.3672 0.0670 -0.1981 +54846TIP3 H274602 5.841 8.701 12.267 0.9232 0.6610 0.6503 +54847TIP3 OH274603 6.543 2.427 10.413 -0.1790 0.1852 0.3466 +54847TIP3 H174604 6.477 2.472 10.466 -1.5630 -0.5081 -0.7282 +54847TIP3 H274605 6.549 2.479 10.333 -0.7953 -0.7743 -0.3339 +54848TIP3 OH274606 1.954 5.577 10.239 0.2686 -0.5873 -0.4097 +54848TIP3 H174607 1.861 5.565 10.223 -0.2275 0.1541 1.5323 +54848TIP3 H274608 1.958 5.620 10.325 2.4688 -2.4132 0.5073 +54849TIP3 OH274609 8.455 9.796 10.070 -0.3972 0.2161 0.2565 +54849TIP3 H174610 8.371 9.842 10.074 0.1254 1.1738 0.5619 +54849TIP3 H274611 8.510 9.852 10.015 0.6131 0.5581 1.5735 +54850TIP3 OH274612 0.709 2.424 13.238 0.2927 0.1732 -0.3781 +54850TIP3 H174613 0.676 2.459 13.155 -1.5386 -0.6570 -0.0331 +54850TIP3 H274614 0.767 2.493 13.270 0.7172 0.7004 -2.1208 +54851TIP3 OH274615 2.399 2.847 8.852 -0.2516 -0.3036 0.4635 +54851TIP3 H174616 2.463 2.918 8.839 -1.0477 0.3536 0.0230 +54851TIP3 H274617 2.382 2.848 8.946 2.5310 -2.4242 1.1236 +54852TIP3 OH274618 1.915 6.133 10.523 -0.3821 -0.0803 -0.3191 +54852TIP3 H174619 1.900 6.227 10.511 0.3128 0.0301 -0.3569 +54852TIP3 H274620 2.009 6.126 10.540 -0.6106 -0.6552 0.8106 +54853TIP3 OH274621 9.744 1.478 13.774 0.4984 0.1489 -0.0814 +54853TIP3 H174622 9.780 1.411 13.831 -3.2195 -0.8146 1.4341 +54853TIP3 H274623 9.721 1.550 13.832 -0.5269 0.4469 -0.8147 +54854TIP3 OH274624 3.535 3.461 8.408 -0.0537 0.8001 0.1074 +54854TIP3 H174625 3.505 3.533 8.464 -0.7823 -0.9518 2.0936 +54854TIP3 H274626 3.609 3.497 8.360 0.5657 2.4530 2.1425 +54855TIP3 OH274627 0.278 4.600 13.827 0.1045 -0.2684 0.2911 +54855TIP3 H174628 0.342 4.554 13.773 3.7032 2.2401 1.9955 +54855TIP3 H274629 0.207 4.621 13.767 2.2180 -0.6826 -2.5741 +54856TIP3 OH274630 3.210 8.436 11.573 -0.0033 0.1254 -0.0340 +54856TIP3 H174631 3.298 8.401 11.590 0.1333 0.4236 -0.1267 +54856TIP3 H274632 3.153 8.359 11.577 0.3687 -0.1996 -0.8251 +54857TIP3 OH274633 6.250 9.495 13.487 0.5860 0.0125 -0.7995 +54857TIP3 H174634 6.292 9.488 13.401 -0.4917 -0.5168 -1.3096 +54857TIP3 H274635 6.163 9.455 13.474 0.9021 -1.3473 0.8825 +54858TIP3 OH274636 3.987 10.544 8.441 -0.1740 -0.2240 0.3162 +54858TIP3 H174637 3.963 10.604 8.370 0.3802 -0.5583 -0.1578 +54858TIP3 H274638 3.959 10.590 8.520 0.8887 1.0131 0.0267 +54859TIP3 OH274639 5.685 10.671 10.155 -0.0130 0.0644 0.0048 +54859TIP3 H174640 5.615 10.674 10.091 0.3097 0.5026 -0.3351 +54859TIP3 H274641 5.665 10.741 10.217 0.8061 1.0865 -0.8331 +54860TIP3 OH274642 8.699 4.996 10.689 -0.0849 -0.0687 -0.6344 +54860TIP3 H174643 8.697 5.090 10.710 3.3107 -0.2252 1.1907 +54860TIP3 H274644 8.760 4.959 10.753 -0.3548 -3.3574 -2.0790 +54861TIP3 OH274645 4.564 7.770 8.428 -0.7798 0.0664 -0.5285 +54861TIP3 H174646 4.608 7.687 8.414 -2.1761 -1.3227 2.3134 +54861TIP3 H274647 4.597 7.801 8.513 -4.0626 -0.4045 1.0924 +54862TIP3 OH274648 10.037 0.048 12.263 -0.1346 1.0856 -0.2722 +54862TIP3 H174649 10.032 -0.025 12.200 0.7291 0.0469 0.8069 +54862TIP3 H274650 9.983 0.117 12.224 -1.3015 -0.2599 -1.1698 +54863TIP3 OH274651 7.345 6.735 15.122 0.3662 -0.4418 -0.0253 +54863TIP3 H174652 7.312 6.661 15.173 0.8560 0.0030 0.9486 +54863TIP3 H274653 7.337 6.810 15.180 -3.6842 1.1105 -2.1913 +54864TIP3 OH274654 1.260 5.129 12.501 0.2457 -0.4141 0.5639 +54864TIP3 H174655 1.225 5.069 12.435 0.8295 0.9382 -1.0490 +54864TIP3 H274656 1.188 5.141 12.563 -1.9755 1.5096 -2.0990 +54865TIP3 OH274657 9.187 7.711 11.030 -0.1512 0.2787 0.2659 +54865TIP3 H174658 9.238 7.632 11.050 -0.1978 0.2198 0.1528 +54865TIP3 H274659 9.242 7.759 10.968 -0.2311 0.2180 0.1488 +54866TIP3 OH274660 8.248 1.976 11.590 1.4505 -0.0132 -0.2740 +54866TIP3 H174661 8.326 2.004 11.543 1.9027 -0.8036 -0.0046 +54866TIP3 H274662 8.216 2.056 11.633 2.3331 0.2328 -0.0613 +54867TIP3 OH274663 5.079 2.756 14.834 0.9753 0.2513 0.0343 +54867TIP3 H174664 5.081 2.753 14.930 -0.5098 -0.1773 0.0746 +54867TIP3 H274665 5.077 2.850 14.814 0.6475 0.3398 0.4502 +54868TIP3 OH274666 7.018 6.176 13.828 -0.8087 -0.3066 -0.0940 +54868TIP3 H174667 7.004 6.089 13.790 -0.2259 0.3580 -1.9289 +54868TIP3 H274668 6.946 6.229 13.796 0.3979 0.5991 -1.4257 +54869TIP3 OH274669 5.212 6.176 10.043 0.5727 -0.0357 -0.1334 +54869TIP3 H174670 5.203 6.081 10.043 0.3542 -0.0367 1.5470 +54869TIP3 H274671 5.306 6.191 10.035 0.5989 -0.3742 -0.5183 +54870TIP3 OH274672 7.763 5.007 10.937 0.8179 0.5519 0.0441 +54870TIP3 H174673 7.753 4.932 10.878 2.1171 -0.1915 0.7093 +54870TIP3 H274674 7.694 4.996 11.002 0.4958 0.3849 -0.3236 +54871TIP3 OH274675 8.265 6.958 14.185 -0.6010 -0.0390 0.0050 +54871TIP3 H174676 8.245 6.880 14.133 -2.2967 -0.8556 1.7672 +54871TIP3 H274677 8.188 7.013 14.175 0.1003 0.9023 -0.2843 +54872TIP3 OH274678 6.942 7.429 10.568 -0.1873 -0.0214 0.0842 +54872TIP3 H174679 6.993 7.353 10.595 0.9236 0.1429 -1.4524 +54872TIP3 H274680 6.851 7.405 10.588 0.0302 -2.1506 -1.2141 +54873TIP3 OH274681 1.821 2.626 10.303 -0.2488 0.0085 -0.6095 +54873TIP3 H174682 1.755 2.571 10.346 0.7511 0.0191 1.0558 +54873TIP3 H274683 1.884 2.645 10.373 0.6836 1.2933 -1.7615 +54874TIP3 OH274684 10.636 11.221 14.301 0.2700 -0.1925 0.3850 +54874TIP3 H174685 10.553 11.194 14.262 -0.1526 -1.5507 2.0658 +54874TIP3 H274686 10.614 11.237 14.393 1.6435 0.5950 0.5979 +54875TIP3 OH274687 2.778 5.891 12.824 -0.0901 -0.3513 0.4085 +54875TIP3 H174688 2.766 5.958 12.756 2.9292 0.0662 0.1813 +54875TIP3 H274689 2.765 5.808 12.777 0.2463 -0.0269 -0.2751 +54876TIP3 OH274690 5.920 6.939 8.208 -0.2611 -0.4337 0.0651 +54876TIP3 H174691 5.941 7.005 8.274 -0.7655 -1.1446 0.9590 +54876TIP3 H274692 6.005 6.908 8.176 0.0580 -1.4599 1.7951 +54877TIP3 OH274693 5.007 3.187 9.820 0.0314 -0.0001 -0.2897 +54877TIP3 H174694 5.040 3.182 9.730 0.0708 0.1509 -0.2856 +54877TIP3 H274695 5.086 3.196 9.873 -0.0586 2.1905 -0.4125 +54878TIP3 OH274696 10.648 2.150 11.118 -0.5405 0.2705 0.5246 +54878TIP3 H174697 10.611 2.200 11.191 -1.9634 0.4837 -0.3143 +54878TIP3 H274698 10.650 2.212 11.046 -0.3598 -0.3110 0.0235 +54879TIP3 OH274699 2.787 6.100 9.628 -0.3311 0.0224 0.1064 +54879TIP3 H174700 2.735 6.019 9.618 -0.7358 0.1584 1.0059 +54879TIP3 H274701 2.795 6.134 9.539 -2.4323 0.3707 -0.0142 +54880TIP3 OH274702 6.024 10.394 12.630 0.4716 -0.0653 -1.0127 +54880TIP3 H174703 6.065 10.462 12.577 0.9263 -0.4104 -1.1068 +54880TIP3 H274704 5.983 10.441 12.702 1.0295 0.2869 -0.9188 +54881TIP3 OH274705 4.070 10.240 14.401 -0.4696 0.1806 0.3417 +54881TIP3 H174706 4.150 10.264 14.448 0.3782 -2.4690 0.3954 +54881TIP3 H274707 4.005 10.226 14.470 -0.1928 -0.3313 0.5032 +54882TIP3 OH274708 11.415 8.921 8.219 -0.6473 -0.1231 0.1851 +54882TIP3 H174709 11.431 8.886 8.131 -0.2717 -0.3062 0.3220 +54882TIP3 H274710 11.388 9.012 8.205 -0.7882 -0.2144 -0.1304 +54883TIP3 OH274711 0.057 4.648 12.886 -0.4780 -0.3060 0.2216 +54883TIP3 H174712 0.120 4.649 12.958 -0.7670 -0.4590 0.4852 +54883TIP3 H274713 0.011 4.564 12.897 -0.9684 -0.0405 0.2540 +54884TIP3 OH274714 8.520 5.714 13.575 -0.5720 0.4087 0.0364 +54884TIP3 H174715 8.576 5.782 13.538 0.5904 -0.4126 0.2086 +54884TIP3 H274716 8.550 5.633 13.532 -1.0183 -0.1738 0.8005 +54885TIP3 OH274717 2.135 3.683 14.707 0.5360 -0.1869 -0.5409 +54885TIP3 H174718 2.072 3.727 14.765 -0.1724 1.7304 -2.6231 +54885TIP3 H274719 2.107 3.591 14.707 -1.4459 0.3619 -0.3196 +54886TIP3 OH274720 5.272 11.109 13.771 0.6780 -0.0632 -0.2028 +54886TIP3 H174721 5.367 11.117 13.758 0.6149 -0.3084 -0.8561 +54886TIP3 H274722 5.236 11.106 13.682 -0.1573 2.3211 -0.0167 +54887TIP3 OH274723 3.859 4.881 10.134 0.3313 0.1207 -0.1414 +54887TIP3 H174724 3.915 4.893 10.057 1.3255 -0.0790 0.5419 +54887TIP3 H274725 3.918 4.849 10.202 -0.6647 -0.3226 0.5250 +54888TIP3 OH274726 0.059 3.132 13.455 0.5969 -0.7248 -0.1006 +54888TIP3 H174727 -0.027 3.130 13.414 -0.2253 0.0728 1.4737 +54888TIP3 H274728 0.092 3.220 13.438 -0.6900 0.3885 2.6215 +54889TIP3 OH274729 10.333 4.234 8.950 0.3280 0.5020 0.5672 +54889TIP3 H174730 10.313 4.142 8.933 0.7546 0.4398 0.3889 +54889TIP3 H274731 10.334 4.274 8.863 1.9552 0.2989 0.4686 +54890TIP3 OH274732 6.939 0.847 13.954 0.6061 -0.1533 -0.4520 +54890TIP3 H174733 6.975 0.890 13.877 -0.5314 1.3481 -0.1850 +54890TIP3 H274734 6.948 0.910 14.024 -0.3802 -0.6390 0.1398 +54891TIP3 OH274735 11.129 1.904 14.572 0.3278 0.4859 0.5011 +54891TIP3 H174736 11.148 1.988 14.529 0.6559 0.4629 0.6029 +54891TIP3 H274737 11.190 1.842 14.533 -1.2533 -0.1797 -1.0550 +54892TIP3 OH274738 3.870 4.233 13.514 0.0269 0.0368 0.3119 +54892TIP3 H174739 3.895 4.283 13.436 -2.8536 -1.6963 -1.9641 +54892TIP3 H274740 3.791 4.276 13.547 -0.1655 -0.6502 0.7763 +54893TIP3 OH274741 0.259 6.264 10.894 -0.5651 -0.3349 0.3349 +54893TIP3 H174742 0.227 6.273 10.984 1.8830 -0.7764 1.3235 +54893TIP3 H274743 0.218 6.336 10.847 -1.3141 0.3692 1.9760 +54894TIP3 OH274744 8.239 6.386 8.830 0.1060 0.6333 -0.0801 +54894TIP3 H174745 8.299 6.313 8.847 -0.6912 0.1671 0.7998 +54894TIP3 H274746 8.251 6.445 8.905 -2.4339 -0.7628 1.5594 +54895TIP3 OH274747 4.143 1.797 13.579 0.4865 0.4155 -0.7156 +54895TIP3 H174748 4.170 1.780 13.669 0.3185 -1.3245 -0.9452 +54895TIP3 H274749 4.173 1.886 13.561 0.5734 0.7758 1.0257 +54896TIP3 OH274750 2.768 0.765 10.259 0.1687 0.1519 -0.0267 +54896TIP3 H174751 2.690 0.714 10.239 1.2268 -1.9602 0.8933 +54896TIP3 H274752 2.744 0.816 10.336 -0.8832 1.0231 -0.9015 +54897TIP3 OH274753 7.555 8.464 12.142 0.7594 0.4865 0.4910 +54897TIP3 H174754 7.635 8.502 12.177 0.0497 1.9847 0.5595 +54897TIP3 H274755 7.519 8.531 12.084 0.1351 -0.6082 -0.4318 +54898TIP3 OH274756 2.396 8.912 8.927 0.4958 -0.2837 0.0499 +54898TIP3 H174757 2.330 8.842 8.920 -2.1445 2.0769 -0.3961 +54898TIP3 H274758 2.415 8.935 8.836 0.2785 0.4829 0.1944 +54899TIP3 OH274759 0.587 6.974 8.187 -0.1476 -0.1507 -0.0530 +54899TIP3 H174760 0.646 6.937 8.121 -1.6876 -1.7490 -0.6181 +54899TIP3 H274761 0.510 6.917 8.184 -0.8495 0.6038 2.1397 +54900TIP3 OH274762 3.618 10.815 12.628 0.3933 0.3701 -0.0906 +54900TIP3 H174763 3.653 10.892 12.585 -1.3301 1.1837 -0.1281 +54900TIP3 H274764 3.532 10.802 12.587 0.4174 -1.2362 0.3050 +54901TIP3 OH274765 5.217 9.555 11.517 -0.6276 -0.2520 -0.1955 +54901TIP3 H174766 5.268 9.634 11.533 -0.5304 0.2063 -2.4418 +54901TIP3 H274767 5.283 9.488 11.495 -0.7436 -0.8264 1.1505 +54902TIP3 OH274768 8.187 0.548 14.032 0.0262 0.7535 -0.2724 +54902TIP3 H174769 8.209 0.600 14.109 0.7586 -2.3301 1.7985 +54902TIP3 H274770 8.270 0.533 13.988 -0.0968 0.8485 -0.5418 +54903TIP3 OH274771 1.613 4.406 7.616 -0.1888 -0.2177 -0.8238 +54903TIP3 H174772 1.574 4.488 7.647 -0.7074 -0.9989 0.6863 +54903TIP3 H274773 1.707 4.417 7.629 -0.1403 0.5502 -1.7110 +54904TIP3 OH274774 0.598 2.347 10.998 0.1525 -0.4979 0.7481 +54904TIP3 H174775 0.544 2.419 11.027 0.2903 -1.0647 2.5200 +54904TIP3 H274776 0.621 2.368 10.907 -1.9301 0.3733 0.3889 +54905TIP3 OH274777 4.946 5.013 14.734 -0.1018 0.2532 0.3653 +54905TIP3 H174778 4.903 4.950 14.676 -1.1761 -0.2527 1.6622 +54905TIP3 H274779 4.981 5.080 14.675 -0.0803 -0.8733 -0.9390 +54906TIP3 OH274780 4.917 3.119 8.717 -0.2386 0.1639 -0.7626 +54906TIP3 H174781 4.890 3.143 8.629 0.8996 -1.1065 -1.4910 +54906TIP3 H274782 5.004 3.080 8.706 0.1994 0.5260 0.9973 +54907TIP3 OH274783 9.218 1.254 8.822 -0.2119 -0.0073 -0.1106 +54907TIP3 H174784 9.232 1.160 8.810 1.8608 0.1967 0.3991 +54907TIP3 H274785 9.160 1.259 8.899 -1.7452 -0.8648 -1.1477 +54908TIP3 OH274786 6.457 11.556 12.660 -0.0177 0.5446 0.1577 +54908TIP3 H174787 6.489 11.506 12.584 -1.5545 -0.8432 0.3597 +54908TIP3 H274788 6.533 11.565 12.717 0.8716 0.5553 -0.9852 +54909TIP3 OH274789 5.700 10.107 13.588 -0.6978 0.3739 0.0613 +54909TIP3 H174790 5.744 10.025 13.612 0.8118 0.8004 -1.0422 +54909TIP3 H274791 5.630 10.080 13.528 0.1837 -0.1075 -0.7989 +54910TIP3 OH274792 11.513 10.877 10.927 -0.0061 0.0977 0.2286 +54910TIP3 H174793 11.516 10.913 11.015 -0.2398 1.0061 -0.1179 +54910TIP3 H274794 11.425 10.839 10.919 -0.7367 1.7914 -0.2589 +54911TIP3 OH274795 11.289 7.688 10.374 -0.3171 0.0062 -0.8012 +54911TIP3 H174796 11.264 7.624 10.307 0.9976 -1.6775 0.2574 +54911TIP3 H274797 11.368 7.729 10.340 0.3448 -0.8416 -0.3162 +54912TIP3 OH274798 6.338 4.441 13.449 -0.3041 -0.5911 0.5780 +54912TIP3 H174799 6.422 4.397 13.439 0.2248 -0.0445 2.2771 +54912TIP3 H274800 6.274 4.379 13.414 0.7465 -1.2164 -0.2957 +54913TIP3 OH274801 1.864 10.318 12.886 -0.1200 -0.8163 -0.2417 +54913TIP3 H174802 1.954 10.350 12.892 -0.2950 -0.6105 1.8623 +54913TIP3 H274803 1.818 10.361 12.957 -1.7624 -1.3795 -0.9092 +54914TIP3 OH274804 7.191 10.272 6.974 -0.3863 -0.0069 1.1682 +54914TIP3 H174805 7.127 10.202 6.973 -0.1767 -0.3211 3.6012 +54914TIP3 H274806 7.255 10.245 7.040 0.6615 1.6471 0.8903 +54915TIP3 OH274807 10.350 2.962 14.097 -0.0786 -1.0558 0.1246 +54915TIP3 H174808 10.328 2.899 14.027 -0.4519 0.2533 -0.9969 +54915TIP3 H274809 10.432 2.930 14.134 -0.8256 -2.8130 0.3586 +54916TIP3 OH274810 1.363 1.269 13.917 0.0155 -0.1357 0.1698 +54916TIP3 H174811 1.393 1.230 13.834 0.0420 -0.5713 0.3809 +54916TIP3 H274812 1.423 1.341 13.933 -0.1235 0.0924 -0.3034 +54917TIP3 OH274813 1.506 7.178 12.306 0.2960 0.6912 0.1508 +54917TIP3 H174814 1.556 7.097 12.314 0.3773 0.7425 0.1682 +54917TIP3 H274815 1.428 7.164 12.360 0.8631 1.0523 1.0929 +54918TIP3 OH274816 5.603 8.675 12.634 0.5727 0.3224 0.3713 +54918TIP3 H174817 5.512 8.699 12.651 0.5305 1.0404 -0.7455 +54918TIP3 H274818 5.646 8.758 12.614 1.3661 -0.0687 0.4333 +54919TIP3 OH274819 3.658 1.147 8.013 -0.1443 0.3039 0.5403 +54919TIP3 H174820 3.643 1.175 8.103 1.5730 -0.3079 1.0635 +54919TIP3 H274821 3.710 1.218 7.974 0.7521 -0.2781 0.6398 +54920TIP3 OH274822 4.194 3.584 11.506 -0.3723 0.1353 -0.2732 +54920TIP3 H174823 4.227 3.673 11.492 0.3083 0.2559 1.7874 +54920TIP3 H274824 4.272 3.528 11.494 -0.4451 -0.0270 0.0013 +54921TIP3 OH274825 7.588 1.021 13.849 0.0877 -0.0180 0.3029 +54921TIP3 H174826 7.661 1.079 13.828 1.7430 -1.4355 1.7597 +54921TIP3 H274827 7.557 0.991 13.763 0.2084 1.7378 -0.4098 +54922TIP3 OH274828 7.949 5.896 12.407 -0.2268 0.2501 -0.3368 +54922TIP3 H174829 7.908 5.875 12.491 0.4264 -0.1698 -0.1118 +54922TIP3 H274830 7.966 5.991 12.412 0.2028 0.1542 0.1954 +54923TIP3 OH274831 1.874 2.583 11.626 0.3603 -0.2256 0.0196 +54923TIP3 H174832 1.910 2.649 11.566 1.3570 -0.8603 -0.1139 +54923TIP3 H274833 1.814 2.532 11.572 -1.5384 1.4223 0.4707 +54924TIP3 OH274834 9.632 7.105 8.907 0.0070 0.4389 -0.4587 +54924TIP3 H174835 9.620 7.055 8.826 0.7787 0.4799 -0.6082 +54924TIP3 H274836 9.544 7.112 8.944 -1.0600 3.6383 -3.1547 +54925TIP3 OH274837 11.072 2.326 9.878 -0.1930 -0.3601 0.1269 +54925TIP3 H174838 11.101 2.235 9.872 -0.7591 -0.5597 0.4147 +54925TIP3 H274839 11.072 2.357 9.788 0.8439 -0.3735 0.1036 +54926TIP3 OH274840 2.653 0.466 10.423 -0.1903 0.0610 0.7594 +54926TIP3 H174841 2.573 0.474 10.475 0.1967 1.8175 1.1620 +54926TIP3 H274842 2.630 0.406 10.352 -1.8957 0.5828 0.8206 +54927TIP3 OH274843 1.632 0.145 11.148 0.4121 0.2286 -0.4098 +54927TIP3 H174844 1.546 0.114 11.176 1.2737 0.2954 2.7685 +54927TIP3 H274845 1.665 0.078 11.089 -1.2786 -0.4609 -0.6013 +54928TIP3 OH274846 2.114 3.919 12.135 -0.1148 0.5094 -0.3383 +54928TIP3 H174847 2.132 3.861 12.061 -0.0598 -0.3149 0.3047 +54928TIP3 H274848 2.073 3.996 12.096 0.4505 0.3456 -1.2934 +54929TIP3 OH274849 9.853 10.351 14.298 -0.1153 0.3020 0.1761 +54929TIP3 H174850 9.855 10.373 14.391 0.0895 2.3220 -0.2595 +54929TIP3 H274851 9.941 10.373 14.266 -0.1804 -0.3839 -0.4885 +54930TIP3 OH274852 6.927 5.083 13.000 -0.0957 0.1820 0.2279 +54930TIP3 H174853 6.926 4.994 12.964 1.9232 1.4282 -3.4439 +54930TIP3 H274854 6.996 5.127 12.951 -0.0864 3.4558 2.8767 +54931TIP3 OH274855 0.246 10.088 12.352 0.2520 0.0219 -0.7722 +54931TIP3 H174856 0.203 10.172 12.335 0.1606 0.2495 0.4910 +54931TIP3 H274857 0.174 10.029 12.374 0.4419 0.0124 -0.1598 +54932TIP3 OH274858 10.646 5.542 11.192 -0.3605 0.1065 0.1284 +54932TIP3 H174859 10.664 5.633 11.169 -1.0436 0.1162 -0.3617 +54932TIP3 H274860 10.675 5.491 11.116 2.9530 -0.4167 1.5352 +54933TIP3 OH274861 10.711 3.735 10.418 0.2520 0.7142 0.0012 +54933TIP3 H174862 10.794 3.783 10.423 1.0781 -0.7377 1.0242 +54933TIP3 H274863 10.723 3.675 10.345 2.0054 -2.6682 2.7501 +54934TIP3 OH274864 8.736 7.250 9.156 -0.0999 0.3838 0.1822 +54934TIP3 H174865 8.711 7.193 9.083 -0.0059 0.7061 -0.1010 +54934TIP3 H274866 8.668 7.234 9.222 1.0447 -1.6222 0.9690 +54935TIP3 OH274867 1.436 6.925 9.103 0.3267 -0.2585 0.4305 +54935TIP3 H174868 1.357 6.965 9.068 0.5475 0.6364 0.9297 +54935TIP3 H274869 1.410 6.888 9.188 0.1035 -1.2774 -0.0646 +54936TIP3 OH274870 10.183 4.601 12.278 0.2273 -0.4124 -0.4182 +54936TIP3 H174871 10.206 4.508 12.268 -0.9768 -0.5979 -1.8930 +54936TIP3 H274872 10.264 4.648 12.255 1.1606 -1.0636 1.3485 +54937TIP3 OH274873 1.681 4.135 15.019 -0.0803 -0.3390 -0.1867 +54937TIP3 H174874 1.727 4.052 15.006 0.2827 -0.1301 -0.2420 +54937TIP3 H274875 1.591 4.117 14.990 0.3707 -0.2682 -1.6888 +54938TIP3 OH274876 3.184 9.589 9.682 0.3941 0.0091 0.2824 +54938TIP3 H174877 3.101 9.581 9.728 0.7188 -3.2761 0.5456 +54938TIP3 H274878 3.187 9.513 9.624 2.7626 0.5964 -0.4993 +54939TIP3 OH274879 9.663 9.558 11.425 0.1876 0.0295 -0.0639 +54939TIP3 H174880 9.616 9.612 11.489 1.2952 -0.7985 1.5144 +54939TIP3 H274881 9.660 9.469 11.462 1.7035 -0.2899 -0.6446 +54940TIP3 OH274882 8.624 6.765 11.322 -0.4005 0.3601 -0.5962 +54940TIP3 H174883 8.553 6.827 11.312 0.0381 0.9542 -0.0778 +54940TIP3 H274884 8.629 6.749 11.416 -2.0920 -2.3431 -0.8357 +54941TIP3 OH274885 0.319 2.521 9.662 0.2310 -0.1148 -0.7307 +54941TIP3 H174886 0.406 2.513 9.701 -0.2020 -1.0136 0.0994 +54941TIP3 H274887 0.308 2.441 9.611 -0.5774 -0.5915 0.1702 +54942TIP3 OH274888 4.713 2.758 13.626 0.1798 0.2586 -0.4854 +54942TIP3 H174889 4.790 2.702 13.622 0.4131 0.1030 2.8477 +54942TIP3 H274890 4.640 2.698 13.641 -0.4509 0.5128 -2.2940 +54943TIP3 OH274891 7.344 11.040 8.508 -0.3595 0.1789 0.3018 +54943TIP3 H174892 7.336 10.999 8.422 -1.2842 0.2198 0.3592 +54943TIP3 H274893 7.412 11.107 8.497 -1.3227 1.0138 -0.7174 +54944TIP3 OH274894 11.166 2.365 13.944 -0.4527 0.4331 -0.2918 +54944TIP3 H174895 11.157 2.359 13.849 -1.6510 0.3554 -0.1825 +54944TIP3 H274896 11.172 2.459 13.961 2.5049 0.4244 -0.6337 +54945TIP3 OH274897 9.410 0.083 13.947 -0.1925 0.0797 -0.2693 +54945TIP3 H174898 9.450 0.109 14.030 0.3003 2.5670 -1.1817 +54945TIP3 H274899 9.451 0.000 13.925 2.4152 1.1543 0.2304 +54946TIP3 OH274900 3.706 1.569 10.064 -0.2013 -0.1619 0.2181 +54946TIP3 H174901 3.770 1.596 10.130 0.6530 1.5775 -1.2260 +54946TIP3 H274902 3.705 1.641 10.000 -1.2518 -1.5806 -1.4781 +54947TIP3 OH274903 6.573 6.563 10.316 0.1413 -0.0382 0.2660 +54947TIP3 H174904 6.513 6.509 10.368 -2.1130 0.1511 -1.9363 +54947TIP3 H274905 6.659 6.523 10.329 -0.5876 -1.0044 2.7108 +54948TIP3 OH274906 9.059 5.535 13.440 -0.2237 0.0530 0.7658 +54948TIP3 H174907 9.154 5.536 13.453 -0.0190 -0.3157 -0.5032 +54948TIP3 H274908 9.033 5.447 13.466 0.0012 -0.2885 -0.1121 +54949TIP3 OH274909 5.838 2.698 13.564 0.0737 0.2490 -0.1999 +54949TIP3 H174910 5.906 2.631 13.556 -1.3070 -1.2692 0.2774 +54949TIP3 H274911 5.779 2.664 13.631 -0.8167 1.8379 -0.1364 +54950TIP3 OH274912 0.783 7.582 13.192 0.4668 -0.1481 0.0532 +54950TIP3 H174913 0.852 7.584 13.259 1.0870 -1.5504 -0.4914 +54950TIP3 H274914 0.831 7.572 13.110 -0.3199 0.7920 -0.5326 +54951TIP3 OH274915 4.653 1.130 11.128 -0.3765 -0.4142 -0.4542 +54951TIP3 H174916 4.582 1.127 11.192 -0.3679 0.7667 -0.3660 +54951TIP3 H274917 4.620 1.186 11.058 -0.4214 -1.7707 -1.5592 +54952TIP3 OH274918 4.254 0.476 11.909 -0.2172 0.1415 0.2496 +54952TIP3 H174919 4.256 0.455 12.003 1.2321 1.8862 0.6578 +54952TIP3 H274920 4.343 0.457 11.879 -0.1903 1.2199 -0.3844 +54953TIP3 OH274921 2.159 3.483 13.873 0.0767 0.2556 -0.2088 +54953TIP3 H174922 2.215 3.485 13.950 2.3216 0.5788 -1.7540 +54953TIP3 H274923 2.134 3.574 13.859 1.5591 0.5521 -1.1145 +54954TIP3 OH274924 6.046 1.628 9.224 -0.1823 -1.0464 0.2286 +54954TIP3 H174925 5.971 1.670 9.266 0.2702 0.9924 -0.8565 +54954TIP3 H274926 6.116 1.634 9.290 0.4595 1.9194 -0.5853 +54955TIP3 OH274927 4.843 2.487 13.373 0.4949 -0.0015 0.4711 +54955TIP3 H174928 4.803 2.569 13.344 -1.1903 -0.8254 0.3180 +54955TIP3 H274929 4.916 2.514 13.429 0.1780 1.5931 0.1627 +54956TIP3 OH274930 7.172 11.564 14.747 0.1612 -0.0138 -0.5207 +54956TIP3 H174931 7.179 11.478 14.706 -0.7698 0.0771 -0.8833 +54956TIP3 H274932 7.243 11.615 14.708 1.3410 -0.8826 0.4054 +54957TIP3 OH274933 6.324 10.907 8.150 -0.3596 0.0155 -0.0461 +54957TIP3 H174934 6.232 10.931 8.163 -0.4964 -0.8635 0.7250 +54957TIP3 H274935 6.356 10.886 8.238 1.2715 2.5728 0.0897 +54958TIP3 OH274936 10.243 3.480 14.603 0.0463 0.0856 0.4916 +54958TIP3 H174937 10.167 3.534 14.581 -0.0646 -0.1989 0.1674 +54958TIP3 H274938 10.256 3.494 14.697 0.9614 1.8905 0.1449 +54959TIP3 OH274939 5.777 10.234 8.355 0.2453 0.1462 -0.2152 +54959TIP3 H174940 5.720 10.267 8.285 -0.1881 1.1205 0.5857 +54959TIP3 H274941 5.718 10.211 8.426 0.7708 0.2406 0.2595 +54960TIP3 OH274942 9.546 10.058 12.092 0.1849 0.5320 0.1062 +54960TIP3 H174943 9.537 9.996 12.020 -2.4153 -0.8055 1.4251 +54960TIP3 H274944 9.612 10.018 12.150 0.0096 0.0220 -0.0396 +54961TIP3 OH274945 0.918 3.258 15.149 0.1863 -0.2476 -0.1574 +54961TIP3 H174946 0.884 3.185 15.201 1.2442 -2.0162 -1.8406 +54961TIP3 H274947 1.003 3.277 15.188 -0.8620 1.4949 1.5053 +54962TIP3 OH274948 8.960 3.884 11.409 0.3176 0.1449 -0.3340 +54962TIP3 H174949 8.910 3.833 11.473 1.4209 -1.0173 -0.3447 +54962TIP3 H274950 8.898 3.903 11.339 -0.1158 -1.3194 -0.3767 +54963TIP3 OH274951 6.126 6.281 12.694 -0.3228 0.7375 -0.4332 +54963TIP3 H174952 6.031 6.275 12.695 -0.2535 -0.8553 0.2475 +54963TIP3 H274953 6.145 6.374 12.682 -1.9717 1.6060 2.6216 +54964TIP3 OH274954 9.591 1.526 11.200 -0.4142 -0.2433 -0.2295 +54964TIP3 H174955 9.543 1.454 11.240 -1.0477 0.3445 0.0947 +54964TIP3 H274956 9.527 1.596 11.192 0.6129 0.9421 1.2358 +54965TIP3 OH274957 2.579 11.194 12.839 -0.3416 -0.0902 -0.2671 +54965TIP3 H174958 2.597 11.110 12.796 0.9385 0.4643 -0.8648 +54965TIP3 H274959 2.485 11.209 12.824 0.0905 0.2509 -3.2646 +54966TIP3 OH274960 0.455 3.295 10.114 -0.2145 -0.2243 -0.0112 +54966TIP3 H174961 0.390 3.277 10.046 -0.3588 1.4499 -0.3462 +54966TIP3 H274962 0.453 3.217 10.169 0.2030 -1.8337 -2.1291 +54967TIP3 OH274963 5.058 5.565 13.110 0.0257 0.4261 -0.2637 +54967TIP3 H174964 5.112 5.598 13.181 -1.1639 -1.3664 1.6015 +54967TIP3 H274965 5.088 5.475 13.097 0.6427 0.8961 -2.5432 +54968TIP3 OH274966 8.644 7.052 13.408 -0.1592 0.1022 0.5280 +54968TIP3 H174967 8.632 7.086 13.319 -1.6469 -1.8006 -0.0706 +54968TIP3 H274968 8.586 7.104 13.462 0.1425 0.7392 0.2481 +54969TIP3 OH274969 6.831 9.122 9.907 -0.1411 -0.1468 0.2694 +54969TIP3 H174970 6.772 9.050 9.931 -1.0751 0.5191 0.0060 +54969TIP3 H274971 6.782 9.173 9.843 0.7572 0.3810 -0.0060 +54970TIP3 OH274972 4.149 4.354 14.636 -0.0145 -0.0403 0.3315 +54970TIP3 H174973 4.167 4.431 14.691 -1.8688 -0.2246 1.2827 +54970TIP3 H274974 4.109 4.390 14.557 0.9885 0.0845 -0.1438 +54971TIP3 OH274975 6.712 1.709 8.571 -0.5739 0.0805 0.0487 +54971TIP3 H174976 6.695 1.786 8.626 -1.5658 -0.7778 0.9938 +54971TIP3 H274977 6.670 1.729 8.488 0.5435 1.2057 -0.2756 +54972TIP3 OH274978 0.744 1.285 11.671 -0.5203 0.2723 0.2710 +54972TIP3 H174979 0.751 1.201 11.625 0.7528 0.3306 0.3026 +54972TIP3 H274980 0.833 1.321 11.667 -1.0725 1.6807 0.1459 +54973TIP3 OH274981 1.024 10.779 14.477 -0.1804 0.0929 0.0780 +54973TIP3 H174982 1.106 10.758 14.432 0.6778 0.3354 1.4581 +54973TIP3 H274983 1.033 10.871 14.502 -0.3621 -0.1878 1.2301 +54974TIP3 OH274984 1.357 10.686 13.635 -0.2333 0.1975 -0.3645 +54974TIP3 H174985 1.426 10.738 13.676 -0.7900 0.8560 -0.2465 +54974TIP3 H274986 1.311 10.645 13.708 -0.2114 0.0699 -0.4219 +54975TIP3 OH274987 1.322 4.607 9.756 0.0145 -0.0704 -0.0406 +54975TIP3 H174988 1.247 4.609 9.816 -0.2518 -2.6295 -0.1707 +54975TIP3 H274989 1.285 4.579 9.672 0.6350 1.9431 -1.0308 +54976TIP3 OH274990 9.946 2.454 14.204 -0.1815 -0.0459 -0.2433 +54976TIP3 H174991 10.026 2.500 14.227 0.5950 -0.9711 -1.0130 +54976TIP3 H274992 9.974 2.365 14.184 -1.1537 0.0010 -2.0515 +54977TIP3 OH274993 5.435 2.311 12.005 0.7588 0.0502 -0.1967 +54977TIP3 H174994 5.410 2.402 11.995 0.3185 0.0558 0.8332 +54977TIP3 H274995 5.471 2.305 12.094 0.3159 -0.8721 -0.0626 +54978TIP3 OH274996 1.318 1.476 10.828 -0.5506 -0.7207 0.0668 +54978TIP3 H174997 1.327 1.559 10.875 -0.9438 0.7628 -2.3542 +54978TIP3 H274998 1.249 1.491 10.764 1.6155 -1.7482 -2.7254 +54979TIP3 OH274999 5.233 10.278 12.152 -0.2449 0.6608 0.2436 +54979TIP3 H175000 5.167 10.210 12.169 -0.0468 0.4418 0.1511 +54979TIP3 H275001 5.258 10.265 12.060 2.0770 -1.2182 1.0011 +54980TIP3 OH275002 9.632 2.270 11.869 0.3480 0.6652 -0.3055 +54980TIP3 H175003 9.700 2.242 11.808 0.0835 -0.3072 -0.1629 +54980TIP3 H275004 9.679 2.321 11.935 1.2216 -1.3413 0.6876 +54981TIP3 OH275005 0.471 1.068 9.488 0.2117 0.2731 -0.4675 +54981TIP3 H175006 0.460 0.977 9.517 -1.1965 0.3411 -0.7357 +54981TIP3 H275007 0.400 1.116 9.530 0.6414 1.1753 -0.7336 +54982TIP3 OH275008 3.031 1.309 12.739 -0.1832 0.1822 0.2496 +54982TIP3 H175009 3.080 1.227 12.739 -0.4894 -0.0051 -0.2689 +54982TIP3 H275010 3.041 1.343 12.828 0.5893 -0.0287 0.2461 +54983TIP3 OH275011 5.036 1.334 14.889 0.1437 -0.1998 0.0517 +54983TIP3 H175012 5.130 1.328 14.871 0.1077 -0.2397 -0.1289 +54983TIP3 H275013 5.004 1.245 14.874 0.1692 -0.3122 0.6493 +54984TIP3 OH275014 2.368 0.274 8.601 -0.1596 -0.2324 -0.3294 +54984TIP3 H175015 2.413 0.208 8.654 -0.8307 -2.0779 -1.8897 +54984TIP3 H275016 2.301 0.224 8.553 0.1113 1.3515 -2.5423 +54985TIP3 OH275017 11.525 3.787 9.270 -0.0882 -0.1139 0.1786 +54985TIP3 H175018 11.596 3.822 9.324 -0.5140 -0.1128 0.7576 +54985TIP3 H275019 11.561 3.706 9.233 -0.5974 -1.5633 2.5806 +54986TIP3 OH275020 9.669 8.770 12.749 -1.0688 0.4001 0.5451 +54986TIP3 H175021 9.687 8.750 12.841 1.1611 -0.4773 -0.0278 +54986TIP3 H275022 9.704 8.696 12.701 1.1176 2.4532 -1.2503 +54987TIP3 OH275023 8.628 1.324 13.540 0.4235 0.0587 0.2568 +54987TIP3 H175024 8.627 1.240 13.493 0.1456 -0.4696 1.1757 +54987TIP3 H275025 8.632 1.299 13.632 1.7125 1.0750 0.5048 +54988TIP3 OH275026 6.160 5.936 10.612 0.0312 0.2578 -0.2015 +54988TIP3 H175027 6.113 5.980 10.683 -0.5791 -0.4042 -0.1786 +54988TIP3 H275028 6.135 5.984 10.533 -0.0136 0.4227 -0.0884 +54989TIP3 OH275029 9.606 4.564 14.315 0.5826 -0.1023 0.0056 +54989TIP3 H175030 9.538 4.631 14.310 0.3455 -0.3563 -0.2017 +54989TIP3 H275031 9.682 4.610 14.350 -0.2408 -0.2521 2.1034 +54990TIP3 OH275032 6.366 2.524 11.482 0.4729 -0.1981 0.3690 +54990TIP3 H175033 6.380 2.574 11.563 0.1864 0.3910 0.0621 +54990TIP3 H275034 6.422 2.447 11.492 1.3002 0.4245 0.6417 +54991TIP3 OH275035 3.516 6.700 12.685 0.3298 0.2706 -0.7812 +54991TIP3 H175036 3.552 6.620 12.646 1.8392 1.7644 -2.6563 +54991TIP3 H275037 3.592 6.758 12.694 -0.9740 2.0587 -0.9668 +54992TIP3 OH275038 10.026 5.021 13.338 0.1477 -0.3251 -0.2009 +54992TIP3 H175039 10.001 4.931 13.317 -0.6005 0.0353 -0.9483 +54992TIP3 H275040 10.006 5.070 13.259 -0.2239 0.6352 0.4631 +54993TIP3 OH275041 3.097 9.300 13.982 -0.1204 -0.1962 0.4549 +54993TIP3 H175042 3.098 9.391 14.013 1.5828 0.5013 -1.4023 +54993TIP3 H275043 3.034 9.299 13.910 -0.4732 -0.6209 0.7602 +54994TIP3 OH275044 10.842 6.992 10.332 0.4761 -0.4363 -0.1287 +54994TIP3 H175045 10.833 6.976 10.426 1.3130 2.1572 0.4893 +54994TIP3 H275046 10.932 6.964 10.312 0.6248 -0.1068 0.0705 +54995TIP3 OH275047 4.436 6.733 14.161 -0.1471 0.1601 -0.7448 +54995TIP3 H175048 4.398 6.719 14.074 -0.4045 -0.1073 -0.5935 +54995TIP3 H275049 4.382 6.680 14.219 -0.5926 1.1184 -0.2673 +54996TIP3 OH275050 9.560 11.249 13.447 -0.3012 -0.1166 0.0347 +54996TIP3 H175051 9.476 11.279 13.480 0.2747 2.2600 -0.5010 +54996TIP3 H275052 9.569 11.291 13.362 1.3002 -0.5590 -0.0476 +54997TIP3 OH275053 8.940 3.977 9.286 -0.5551 -0.4324 0.5854 +54997TIP3 H175054 8.928 3.885 9.308 0.0793 -0.8911 -0.9342 +54997TIP3 H275055 8.862 4.020 9.323 -1.6387 -1.8013 -0.0121 +54998TIP3 OH275056 4.548 9.971 14.072 -0.2731 0.0962 -1.0435 +54998TIP3 H175057 4.613 9.901 14.062 -1.1907 -0.6199 -2.2942 +54998TIP3 H275058 4.586 10.045 14.025 1.2639 0.9072 1.3099 +54999TIP3 OH275059 0.023 11.040 11.890 0.0312 0.2930 -0.3218 +54999TIP3 H175060 0.085 11.091 11.942 -0.3589 -0.0121 0.4556 +54999TIP3 H275061 0.076 10.971 11.850 0.0926 -0.3892 0.8996 +55000TIP3 OH275062 6.075 10.309 12.213 -0.7965 -0.3231 -0.0778 +55000TIP3 H175063 6.147 10.321 12.276 0.3233 -1.1596 -1.1413 +55000TIP3 H275064 6.011 10.256 12.260 -0.8784 0.6616 0.9854 +55001TIP3 OH275065 0.089 7.951 8.582 -0.5282 -0.4753 0.3491 +55001TIP3 H175066 0.102 7.988 8.494 -1.9072 -0.3577 0.1769 +55001TIP3 H275067 0.066 7.860 8.567 0.4436 -0.7824 0.6615 +55002TIP3 OH275068 6.488 1.903 8.071 -0.1646 -0.3835 0.2315 +55002TIP3 H175069 6.425 1.907 7.999 -0.8198 -0.5251 0.7957 +55002TIP3 H275070 6.571 1.932 8.032 -0.6710 0.2264 -0.3996 +55003TIP3 OH275071 7.272 7.491 8.407 0.2012 0.1761 0.0362 +55003TIP3 H175072 7.306 7.480 8.496 -0.4322 -1.8231 0.0821 +55003TIP3 H275073 7.236 7.580 8.406 2.8285 1.3774 0.8111 +55004TIP3 OH275074 9.938 8.739 8.250 -0.0433 0.3663 -1.0996 +55004TIP3 H175075 10.006 8.787 8.202 0.0906 0.5420 -0.7382 +55004TIP3 H275076 9.987 8.684 8.312 -0.2490 1.1104 -0.2559 +55005TIP3 OH275077 1.233 2.782 13.140 -0.3379 -0.3474 -0.0324 +55005TIP3 H175078 1.270 2.712 13.193 -0.3820 -0.6383 -0.3874 +55005TIP3 H275079 1.289 2.786 13.062 -0.3358 0.0077 -0.0156 +55006TIP3 OH275080 8.932 5.190 9.868 0.2038 -0.0307 0.1378 +55006TIP3 H175081 8.886 5.151 9.942 0.5778 -1.4578 -0.3484 +55006TIP3 H275082 8.879 5.167 9.791 1.1985 -0.8565 -0.3157 +55007TIP3 OH275083 8.594 7.888 8.637 -0.0601 -0.0814 0.3438 +55007TIP3 H175084 8.685 7.880 8.667 -0.3675 1.9657 2.0371 +55007TIP3 H275085 8.543 7.834 8.698 -0.3550 1.8578 1.9305 +55008TIP3 OH275086 2.987 10.967 13.977 0.0905 0.0351 0.0242 +55008TIP3 H175087 2.991 10.931 13.889 0.8500 -0.4913 0.2609 +55008TIP3 H275088 3.046 10.912 14.028 -1.5119 -0.6474 1.2217 +55009TIP3 OH275089 1.804 8.634 11.906 0.2567 0.1070 0.2644 +55009TIP3 H175090 1.892 8.642 11.871 0.0767 0.2298 -0.1707 +55009TIP3 H275091 1.815 8.587 11.989 0.5244 -1.6078 -0.6889 +55010TIP3 OH275092 2.800 10.281 13.882 0.0514 0.0914 -0.3373 +55010TIP3 H175093 2.776 10.364 13.841 -0.3351 -0.9691 -2.3952 +55010TIP3 H275094 2.729 10.222 13.860 0.9195 -1.1287 0.0289 +55011TIP3 OH275095 10.974 6.904 7.730 -0.5961 -0.3968 -0.8314 +55011TIP3 H175096 10.960 6.999 7.729 -1.4642 -0.4607 1.2313 +55011TIP3 H275097 11.068 6.893 7.719 -0.2299 0.8278 0.7232 +55012TIP3 OH275098 8.106 3.426 13.908 0.2666 0.6142 -0.5670 +55012TIP3 H175099 8.140 3.342 13.938 0.1895 0.6203 -0.4602 +55012TIP3 H275100 8.172 3.490 13.936 -1.2597 1.0435 2.4990 +55013TIP3 OH275101 9.723 1.253 11.096 0.3069 0.0377 -0.0229 +55013TIP3 H175102 9.810 1.245 11.134 0.3764 -1.1049 -0.3911 +55013TIP3 H275103 9.666 1.271 11.171 0.2517 -3.4570 0.9236 +55014TIP3 OH275104 11.126 4.496 8.132 0.4609 -0.3121 0.0202 +55014TIP3 H175105 11.202 4.534 8.087 1.1159 2.0304 2.8229 +55014TIP3 H275106 11.162 4.454 8.210 -0.9190 -1.5424 0.0384 +55015TIP3 OH275107 7.934 7.127 13.643 0.0730 -0.0940 0.1020 +55015TIP3 H175108 7.891 7.053 13.685 -0.5922 0.2968 0.1184 +55015TIP3 H275109 7.878 7.148 13.568 0.7773 -0.2237 -0.4717 +55016TIP3 OH275110 4.752 7.007 14.978 0.0633 0.0930 0.5532 +55016TIP3 H175111 4.721 6.992 14.888 0.3032 -1.3862 0.6825 +55016TIP3 H275112 4.847 6.998 14.973 0.1872 1.2106 0.7554 +55017TIP3 OH275113 0.244 7.563 14.512 0.7221 0.0017 -0.2102 +55017TIP3 H175114 0.334 7.537 14.491 0.7530 0.0035 -0.0764 +55017TIP3 H275115 0.252 7.612 14.594 0.4471 -1.0117 0.4344 +55018TIP3 OH275116 11.308 1.725 14.485 0.2627 -0.1192 1.0641 +55018TIP3 H175117 11.382 1.709 14.543 1.0708 -0.1769 0.0493 +55018TIP3 H275118 11.255 1.645 14.489 1.8936 -1.3644 -0.5321 +55019TIP3 OH275119 11.323 6.478 11.011 0.4041 0.4548 0.0857 +55019TIP3 H175120 11.236 6.507 11.040 -0.1261 -1.4634 0.5440 +55019TIP3 H275121 11.305 6.422 10.935 0.8300 -2.7395 2.1437 +55020TIP3 OH275122 7.669 7.079 12.029 0.2712 -0.3170 -0.2691 +55020TIP3 H175123 7.627 7.165 12.034 -0.0741 -0.5547 1.3330 +55020TIP3 H275124 7.746 7.093 11.974 0.2552 1.0252 0.0193 +55021TIP3 OH275125 9.817 4.046 12.244 0.6614 0.2668 -0.1486 +55021TIP3 H175126 9.800 3.975 12.182 0.7475 0.1337 -0.0201 +55021TIP3 H275127 9.912 4.056 12.243 0.6268 0.5813 -0.3885 +55022TIP3 OH275128 10.278 0.547 8.527 0.3142 -0.0691 -0.0221 +55022TIP3 H175129 10.322 0.628 8.502 -1.0265 0.3617 -1.0874 +55022TIP3 H275130 10.188 0.573 8.546 0.0736 -1.1823 0.4605 +55023TIP3 OH275131 5.765 3.688 12.509 0.1177 -0.2679 0.4182 +55023TIP3 H175132 5.751 3.782 12.510 0.2517 -0.2472 1.6404 +55023TIP3 H275133 5.677 3.650 12.508 0.0586 -0.1338 0.6545 +55024TIP3 OH275134 4.156 8.104 10.231 0.4012 -0.0564 -0.1279 +55024TIP3 H175135 4.162 8.075 10.322 -0.1595 0.4670 0.0802 +55024TIP3 H275136 4.062 8.113 10.215 0.5236 0.5012 -0.5529 +55025TIP3 OH275137 6.236 0.344 9.239 0.0175 -0.7057 0.0150 +55025TIP3 H175138 6.198 0.373 9.322 0.7599 0.0603 0.1038 +55025TIP3 H275139 6.208 0.253 9.230 -2.6567 0.1005 -0.4499 +55026TIP3 OH275140 8.131 6.173 14.122 -0.2919 -0.0972 0.4349 +55026TIP3 H175141 8.212 6.192 14.169 -0.3931 3.3155 -0.5127 +55026TIP3 H275142 8.160 6.137 14.038 0.3043 1.0807 0.1115 +55027TIP3 OH275143 3.349 8.511 8.131 0.3141 0.2463 0.1170 +55027TIP3 H175144 3.416 8.448 8.104 1.2808 0.5143 1.7566 +55027TIP3 H275145 3.266 8.465 8.118 0.8315 -0.3605 -1.2388 +55028TIP3 OH275146 6.511 10.466 13.723 -0.7568 -0.4097 -0.2700 +55028TIP3 H175147 6.550 10.508 13.647 1.6646 -0.4742 0.8490 +55028TIP3 H275148 6.454 10.533 13.761 1.1212 1.0419 0.0831 +55029TIP3 OH275149 4.463 3.201 11.937 -0.2695 0.2543 -0.3005 +55029TIP3 H175150 4.406 3.214 11.862 -1.3756 0.6400 0.5892 +55029TIP3 H275151 4.549 3.232 11.907 -0.5807 -0.0131 -1.5341 +55030TIP3 OH275152 0.687 5.734 14.002 -0.3855 -0.4057 -0.0334 +55030TIP3 H175153 0.693 5.675 13.926 -2.6518 -0.7903 0.0358 +55030TIP3 H275154 0.691 5.675 14.077 4.6359 0.1117 0.4883 +55031TIP3 OH275155 0.959 4.657 14.147 -0.5442 0.6846 -0.1634 +55031TIP3 H175156 1.047 4.686 14.168 -0.7347 0.9375 0.2855 +55031TIP3 H275157 0.903 4.695 14.214 -1.1855 1.6573 -1.2026 +55032TIP3 OH275158 8.517 1.746 14.485 -0.1333 -0.0258 -1.0348 +55032TIP3 H175159 8.547 1.775 14.398 2.6366 2.3235 0.5097 +55032TIP3 H275160 8.492 1.655 14.473 0.9060 -0.0170 -4.1240 +55033TIP3 OH275161 10.168 0.040 10.909 -0.8195 -0.2509 0.0140 +55033TIP3 H175162 10.115 0.113 10.876 2.5539 1.5081 -2.1960 +55033TIP3 H275163 10.138 -0.036 10.859 -2.2139 0.3185 -0.0640 +55034TIP3 OH275164 9.613 8.216 15.292 0.1098 -0.3861 0.3993 +55034TIP3 H175165 9.555 8.281 15.330 0.6388 0.1314 0.3443 +55034TIP3 H275166 9.675 8.194 15.362 -0.9508 -1.9564 0.9084 +55035TIP3 OH275167 4.351 4.750 12.927 0.1061 -0.4583 -0.4101 +55035TIP3 H175168 4.427 4.805 12.907 -0.7834 1.3267 0.8525 +55035TIP3 H275169 4.291 4.765 12.853 -0.2965 0.6483 0.1125 +55036TIP3 OH275170 4.714 4.677 8.996 -0.6463 -0.2602 0.1730 +55036TIP3 H175171 4.777 4.612 9.030 1.3716 1.4052 -0.1681 +55036TIP3 H275172 4.646 4.624 8.954 0.4579 -2.1756 0.6462 +55037TIP3 OH275173 6.678 3.176 9.094 -0.3030 0.3481 0.5253 +55037TIP3 H175174 6.758 3.166 9.043 -2.0348 -0.2049 -2.3340 +55037TIP3 H275175 6.665 3.091 9.135 -0.2513 -0.1101 -0.3759 +55038TIP3 OH275176 7.228 8.820 12.688 -0.6086 0.2685 0.1145 +55038TIP3 H175177 7.182 8.827 12.604 -1.0882 0.8417 0.4159 +55038TIP3 H275178 7.246 8.910 12.713 3.3183 0.0918 -1.3587 +55039TIP3 OH275179 0.003 0.169 10.122 -0.4877 -0.4684 0.3763 +55039TIP3 H175180 0.086 0.133 10.092 -0.7701 0.2512 -1.4137 +55039TIP3 H275181 0.024 0.255 10.157 -0.1749 -1.2552 2.1935 +55040TIP3 OH275182 8.311 0.255 10.853 0.0013 0.1122 -0.0953 +55040TIP3 H175183 8.287 0.202 10.929 -0.5274 0.7664 0.2048 +55040TIP3 H275184 8.407 0.258 10.855 0.0053 -0.2225 0.3041 +55041TIP3 OH275185 5.659 9.983 11.894 -0.4392 -0.4300 -0.0006 +55041TIP3 H175186 5.718 9.990 11.819 -2.3688 -1.4702 -1.6949 +55041TIP3 H275187 5.697 10.042 11.960 0.4343 1.8284 -2.3704 +55042TIP3 OH275188 10.876 6.469 8.187 -0.0222 0.2781 0.5853 +55042TIP3 H175189 10.954 6.524 8.185 1.1021 -1.2453 -1.1505 +55042TIP3 H275190 10.906 6.384 8.220 -0.7900 -0.5114 -0.6461 +55043TIP3 OH275191 11.283 9.885 14.564 0.4521 0.8735 -0.2447 +55043TIP3 H175192 11.347 9.872 14.634 0.5079 -0.3131 -0.4928 +55043TIP3 H275193 11.324 9.846 14.487 0.3958 2.1667 -0.9709 +55044TIP3 OH275194 1.816 1.437 10.770 -0.1797 0.6704 -0.1257 +55044TIP3 H175195 1.721 1.429 10.759 -0.0385 -0.8383 -0.5005 +55044TIP3 H275196 1.852 1.360 10.725 1.1317 0.4371 1.2403 +55045TIP3 OH275197 9.571 6.134 10.163 -0.2205 0.2761 -0.4664 +55045TIP3 H175198 9.621 6.189 10.102 0.4952 0.5799 0.3763 +55045TIP3 H275199 9.540 6.061 10.109 -1.8868 1.8811 -1.8220 +55046TIP3 OH275200 5.122 8.469 14.349 -0.5938 0.5303 0.0497 +55046TIP3 H175201 5.172 8.535 14.300 -0.1486 -0.1118 -0.3712 +55046TIP3 H275202 5.033 8.479 14.316 -0.2888 0.0482 -0.9855 +55047TIP3 OH275203 10.994 2.882 8.666 -0.2180 0.1782 -0.0307 +55047TIP3 H175204 11.072 2.917 8.709 0.6556 -0.2272 -1.2106 +55047TIP3 H275205 10.940 2.959 8.648 1.3587 0.9330 -1.9633 +55048TIP3 OH275206 2.278 9.006 14.632 0.1803 -0.2374 0.1910 +55048TIP3 H175207 2.310 9.081 14.583 1.6572 -0.3191 0.9861 +55048TIP3 H275208 2.265 9.039 14.721 -1.0721 -0.4471 0.1051 +55049TIP3 OH275209 9.156 11.164 13.080 -0.0876 0.3245 0.1151 +55049TIP3 H175210 9.145 11.252 13.117 -0.1630 0.2473 0.2729 +55049TIP3 H275211 9.218 11.120 13.138 -0.2266 0.1952 0.1658 +55050TIP3 OH275212 3.610 4.042 11.921 0.1805 -0.0469 0.2242 +55050TIP3 H175213 3.683 4.101 11.902 0.4207 -0.2851 0.4092 +55050TIP3 H275214 3.537 4.078 11.870 0.9247 -0.9517 -1.5779 +55051TIP3 OH275215 6.363 11.495 8.665 -0.4215 -0.1400 -0.2756 +55051TIP3 H175216 6.321 11.425 8.715 -1.0761 0.5229 0.1282 +55051TIP3 H275217 6.406 11.451 8.592 -0.1336 -1.0449 0.4216 +55052TIP3 OH275218 8.617 1.934 8.286 0.1092 0.1211 -0.4669 +55052TIP3 H175219 8.643 1.863 8.345 3.1561 0.3234 -1.3975 +55052TIP3 H275220 8.531 1.909 8.254 0.8799 -2.9720 -0.4257 +55053TIP3 OH275221 11.539 1.716 9.229 -0.1265 -0.1057 -0.1580 +55053TIP3 H175222 11.548 1.621 9.221 1.1167 0.1443 -2.5701 +55053TIP3 H275223 11.627 1.746 9.252 0.1113 0.6227 -1.9020 +55054TIP3 OH275224 3.784 7.358 15.369 0.1123 0.1640 -0.0587 +55054TIP3 H175225 3.805 7.285 15.310 0.6056 0.4003 -0.1804 +55054TIP3 H275226 3.690 7.370 15.359 -0.2932 -1.5068 1.1711 +55055TIP3 OH275227 6.527 4.715 14.765 -0.0526 -0.0530 -0.7817 +55055TIP3 H175228 6.578 4.729 14.686 -0.3302 -1.4083 -1.2262 +55055TIP3 H275229 6.522 4.620 14.775 -1.3898 0.0553 -0.0384 +55056TIP3 OH275230 6.379 4.335 11.935 -0.3482 -0.1921 -0.4202 +55056TIP3 H175231 6.439 4.382 11.992 -1.0591 -0.3355 0.4643 +55056TIP3 H275232 6.345 4.401 11.874 -0.7707 0.2816 0.3262 +55057TIP3 OH275233 7.140 9.959 11.543 0.3875 0.2076 -0.2319 +55057TIP3 H175234 7.096 9.879 11.513 -0.4780 -0.1253 1.7489 +55057TIP3 H275235 7.232 9.933 11.554 0.2745 -0.2842 -0.4125 +55058TIP3 OH275236 2.813 10.244 10.550 0.6164 0.2092 0.2535 +55058TIP3 H175237 2.743 10.188 10.583 0.8965 -0.3479 -0.0932 +55058TIP3 H275238 2.862 10.189 10.489 0.5887 0.9726 -0.4876 +55059TIP3 OH275239 5.924 8.423 7.952 0.1916 0.0264 -0.4918 +55059TIP3 H175240 5.886 8.335 7.958 1.0539 -0.3772 -0.7596 +55059TIP3 H275241 6.017 8.409 7.968 0.6708 0.5916 -2.5048 +55060TIP3 OH275242 1.097 3.937 10.727 -0.0028 0.2063 -0.8860 +55060TIP3 H175243 1.054 4.006 10.678 -0.2062 0.4212 -0.4064 +55060TIP3 H275244 1.039 3.861 10.719 -0.3343 0.4135 -0.4788 +55061TIP3 OH275245 4.461 1.264 12.341 -0.2549 0.2083 0.0018 +55061TIP3 H175246 4.388 1.292 12.286 0.8750 0.4768 -1.4162 +55061TIP3 H275247 4.539 1.283 12.290 0.7650 -1.5386 0.7880 +55062TIP3 OH275248 3.663 8.078 7.400 0.5422 -0.7414 0.3357 +55062TIP3 H175249 3.631 7.995 7.365 1.8849 -1.2073 0.1354 +55062TIP3 H275250 3.752 8.085 7.366 1.5128 -0.6703 2.7103 +55063TIP3 OH275251 0.200 0.218 10.705 0.3452 -0.0162 0.1558 +55063TIP3 H175252 0.150 0.231 10.786 0.5016 -0.4092 0.3201 +55063TIP3 H275253 0.264 0.289 10.705 -0.3081 0.5781 -0.1322 +55064TIP3 OH275254 4.140 7.685 10.735 0.0765 -0.5518 0.4227 +55064TIP3 H175255 4.115 7.616 10.796 0.1266 0.1405 1.2378 +55064TIP3 H275256 4.194 7.641 10.670 -0.3842 -1.3917 0.5978 +55065TIP3 OH275257 3.731 4.101 12.732 -0.3487 0.5175 -0.0712 +55065TIP3 H175258 3.798 4.044 12.695 -0.8902 -0.1970 0.0292 +55065TIP3 H275259 3.666 4.109 12.662 0.1264 1.7205 -0.4007 +55066TIP3 OH275260 2.950 3.976 8.034 0.2149 0.1330 0.1392 +55066TIP3 H175261 2.952 4.072 8.041 -1.0900 0.1968 -0.0930 +55066TIP3 H275262 2.892 3.949 8.105 0.3234 -0.4603 0.0032 +55067TIP3 OH275263 5.661 2.882 11.619 0.1493 0.1155 -0.7294 +55067TIP3 H175264 5.590 2.854 11.560 -0.7511 2.7100 -1.0227 +55067TIP3 H275265 5.695 2.962 11.578 0.1237 1.4742 1.7352 +55068TIP3 OH275266 10.758 0.285 13.613 -0.1722 -0.1661 -0.0166 +55068TIP3 H175267 10.807 0.346 13.557 -0.1689 0.5938 0.7752 +55068TIP3 H275268 10.757 0.203 13.565 0.3302 0.3075 -0.8610 +55069TIP3 OH275269 4.565 8.541 13.490 -0.2873 0.0568 -0.5176 +55069TIP3 H175270 4.471 8.556 13.478 -0.5648 -0.6629 0.5962 +55069TIP3 H275271 4.575 8.525 13.583 0.8546 -0.4988 -0.7197 +55070TIP3 OH275272 10.020 0.690 7.752 0.0917 0.0619 -0.5538 +55070TIP3 H175273 10.024 0.732 7.838 0.4893 -0.7425 -0.1696 +55070TIP3 H275274 10.003 0.762 7.691 1.4438 0.9042 0.0038 +55071TIP3 OH275275 2.649 4.115 12.246 0.2150 0.7512 0.8396 +55071TIP3 H175276 2.605 4.085 12.166 1.1131 0.4792 0.4344 +55071TIP3 H275277 2.577 4.139 12.305 -0.4675 0.8779 -0.0135 +55072TIP3 OH275278 8.398 7.511 10.778 0.6796 -0.2650 -0.3325 +55072TIP3 H175279 8.377 7.602 10.800 2.1318 -0.1642 0.8428 +55072TIP3 H275280 8.342 7.490 10.704 -2.3258 0.3923 1.6049 +55073TIP3 OH275281 0.279 8.805 12.096 -0.3950 0.7185 -0.0678 +55073TIP3 H175282 0.223 8.741 12.053 -0.1368 0.8670 -0.6506 +55073TIP3 H275283 0.341 8.831 12.028 -0.2750 1.3212 0.2628 +55074TIP3 OH275284 8.044 11.539 12.062 -0.1511 -0.1379 -0.2859 +55074TIP3 H175285 7.959 11.517 12.100 0.8998 -1.4534 1.4725 +55074TIP3 H275286 8.070 11.461 12.015 0.1991 0.1662 -0.6023 +55075TIP3 OH275287 1.265 7.066 14.329 -0.2611 -0.5184 0.0966 +55075TIP3 H175288 1.350 7.071 14.285 -0.1870 -2.4864 -0.1003 +55075TIP3 H275289 1.268 7.135 14.396 1.7218 -0.8898 0.4553 +55076TIP3 OH275290 4.615 8.762 14.245 0.0236 -0.4081 -0.6703 +55076TIP3 H175291 4.571 8.678 14.257 0.9367 -0.6824 1.2110 +55076TIP3 H275292 4.671 8.749 14.168 -0.8505 -1.0474 -1.2173 +55077TIP3 OH275293 10.593 5.832 12.121 0.2440 -0.1809 -0.3609 +55077TIP3 H175294 10.519 5.791 12.165 0.4972 -1.1889 -0.8420 +55077TIP3 H275295 10.556 5.867 12.039 0.4054 -1.2240 -0.8898 +55078TIP3 OH275296 9.536 9.225 11.709 -0.3059 0.6266 0.0004 +55078TIP3 H175297 9.589 9.263 11.639 -0.0279 -0.0756 -0.1786 +55078TIP3 H275298 9.533 9.131 11.689 -1.1614 0.5730 0.3072 +55079TIP3 OH275299 2.926 0.811 12.920 0.2431 -0.2927 -0.4849 +55079TIP3 H175300 2.838 0.832 12.950 0.3670 1.3281 -1.1391 +55079TIP3 H275301 2.937 0.861 12.839 1.9239 -0.0804 -0.1726 +55080TIP3 OH275302 10.577 11.183 13.236 -0.4186 0.0964 0.1622 +55080TIP3 H175303 10.659 11.134 13.227 -2.1309 -2.9395 -0.4206 +55080TIP3 H275304 10.579 11.217 13.325 1.4130 0.0550 0.1791 +55081TIP3 OH275305 9.960 5.705 9.959 0.6148 0.0180 0.3681 +55081TIP3 H175306 9.936 5.613 9.960 1.2162 -0.1691 -0.7806 +55081TIP3 H275307 10.015 5.716 10.036 0.2002 -0.4768 0.7456 +55082TIP3 OH275308 7.030 0.851 11.974 -0.1932 0.4505 0.0804 +55082TIP3 H175309 7.079 0.903 12.038 0.1142 0.1823 0.0683 +55082TIP3 H275310 7.037 0.900 11.893 -1.8433 1.5553 0.5690 +55083TIP3 OH275311 1.885 5.621 14.995 0.0802 -0.2819 -0.3025 +55083TIP3 H175312 1.930 5.542 14.963 0.0827 0.2147 -1.5797 +55083TIP3 H275313 1.794 5.593 15.007 -0.0657 -0.3325 -1.3991 +55084TIP3 OH275314 6.984 10.305 13.166 0.3111 0.1730 0.3712 +55084TIP3 H175315 7.069 10.337 13.135 1.1788 0.0182 2.4083 +55084TIP3 H275316 6.999 10.212 13.184 -0.5461 -0.0505 -0.0235 +55085TIP3 OH275317 8.895 0.580 11.447 0.2106 -0.1139 -0.0937 +55085TIP3 H175318 8.957 0.651 11.464 1.9764 -1.5811 -0.0418 +55085TIP3 H275319 8.844 0.610 11.372 0.6607 1.3343 0.1434 +55086TIP3 OH275320 3.825 5.280 10.305 0.2309 0.2064 0.0399 +55086TIP3 H175321 3.915 5.290 10.276 0.3443 1.3554 0.7498 +55086TIP3 H275322 3.821 5.191 10.340 -0.3387 -2.0520 -4.8020 +55087TIP3 OH275323 10.207 3.438 9.711 -0.2714 -0.1446 -0.3333 +55087TIP3 H175324 10.137 3.462 9.650 -0.0087 0.5783 -0.3580 +55087TIP3 H275325 10.241 3.355 9.676 -0.2627 0.1545 -1.0526 +55088TIP3 OH275326 5.276 4.258 9.990 -0.2502 0.2142 0.6034 +55088TIP3 H175327 5.304 4.324 9.927 -0.1881 -0.3800 -0.0191 +55088TIP3 H275328 5.187 4.235 9.961 -0.3326 0.1474 0.9113 +55089TIP3 OH275329 5.464 5.562 14.955 -0.0161 -0.3126 0.1621 +55089TIP3 H175330 5.451 5.468 14.968 0.0278 -0.3532 -0.0958 +55089TIP3 H275331 5.457 5.575 14.861 -0.0634 -0.0492 0.2008 +55090TIP3 OH275332 5.060 3.902 11.437 0.4454 0.3788 -0.0963 +55090TIP3 H175333 5.150 3.932 11.422 -0.2493 2.1184 -1.0455 +55090TIP3 H275334 5.007 3.981 11.432 -1.3905 -0.8565 -1.6467 +55091TIP3 OH275335 0.583 11.441 8.737 0.4766 -0.3186 0.3115 +55091TIP3 H175336 0.672 11.426 8.704 0.1309 -3.2060 0.4260 +55091TIP3 H275337 0.594 11.452 8.831 0.6325 -2.3645 0.5712 +55092TIP3 OH275338 9.816 4.531 9.158 -0.4259 -0.2615 0.5582 +55092TIP3 H175339 9.810 4.456 9.217 -0.3487 -0.1726 0.6811 +55092TIP3 H275340 9.725 4.561 9.149 -0.4642 -0.4096 0.4566 +55093TIP3 OH275341 7.797 1.475 14.355 -0.1913 0.1491 0.6103 +55093TIP3 H175342 7.719 1.425 14.377 -0.6605 -0.3214 -1.8477 +55093TIP3 H275343 7.846 1.418 14.297 1.9939 0.4805 2.0057 +55094TIP3 OH275344 3.666 9.543 14.647 -0.1198 -0.4448 -0.0735 +55094TIP3 H175345 3.729 9.532 14.575 0.5096 -0.6678 0.4993 +55094TIP3 H275346 3.707 9.608 14.704 -1.5370 1.2343 -0.9170 +55095TIP3 OH275347 2.122 8.289 11.914 0.3345 -0.2152 0.5095 +55095TIP3 H175348 2.096 8.220 11.853 -0.9834 0.3993 0.3452 +55095TIP3 H275349 2.185 8.341 11.865 -1.7356 1.1037 -0.9280 +55096TIP3 OH275350 4.024 1.189 14.080 -0.2954 -0.7278 -0.2760 +55096TIP3 H175351 4.096 1.178 14.141 -0.5339 -0.0247 0.1377 +55096TIP3 H275352 4.065 1.188 13.993 0.6698 2.5583 -0.0070 +55097TIP3 OH275353 2.862 8.069 14.331 -0.0115 0.2921 -0.3294 +55097TIP3 H175354 2.938 8.091 14.278 -1.0318 -0.7229 -2.3188 +55097TIP3 H275355 2.794 8.130 14.302 -0.3625 0.2835 0.4383 +55098TIP3 OH275356 1.656 8.011 13.182 -0.0879 -0.1573 0.1458 +55098TIP3 H175357 1.741 8.043 13.213 0.2030 0.0458 -0.7985 +55098TIP3 H275358 1.621 8.084 13.130 -0.9220 -0.1761 0.6611 +55099TIP3 OH275359 4.063 6.282 12.836 0.0767 0.2872 0.3322 +55099TIP3 H175360 4.088 6.268 12.927 1.8163 -0.4887 -0.2078 +55099TIP3 H275361 4.019 6.201 12.810 -0.6081 0.5916 0.5390 +55100TIP3 OH275362 1.929 10.664 13.226 0.5978 0.3792 0.1519 +55100TIP3 H175363 2.024 10.656 13.217 0.5675 -1.3107 0.9450 +55100TIP3 H275364 1.913 10.649 13.319 -0.5132 -0.1261 -0.1070 +55101TIP3 OH275365 7.605 1.241 12.928 0.1656 0.1302 -0.0793 +55101TIP3 H175366 7.688 1.203 12.901 -0.1292 0.5921 -1.7627 +55101TIP3 H275367 7.564 1.173 12.982 0.5028 -1.1945 -1.4072 +55102TIP3 OH275368 0.452 3.938 10.136 -0.3499 -0.2591 0.2692 +55102TIP3 H175369 0.435 3.972 10.223 0.7000 0.2807 0.2682 +55102TIP3 H275370 0.405 3.854 10.134 -1.6134 0.3958 0.8251 +55103TIP3 OH275371 10.033 7.975 8.571 0.1351 0.3760 0.3187 +55103TIP3 H175372 10.090 8.048 8.546 0.0038 0.2011 -0.5266 +55103TIP3 H275373 9.951 8.017 8.598 0.4134 0.5903 0.8448 +55104TIP3 OH275374 4.751 4.465 13.960 0.2849 0.1378 -0.1258 +55104TIP3 H175375 4.687 4.527 13.994 0.6733 -0.1545 1.2110 +55104TIP3 H275376 4.702 4.411 13.898 -0.7915 -0.1479 0.9475 +55105TIP3 OH275377 7.144 1.221 7.892 0.2523 -0.3265 -0.0984 +55105TIP3 H175378 7.230 1.230 7.932 2.4348 -0.3857 -4.1592 +55105TIP3 H275379 7.131 1.126 7.884 0.2897 -0.3176 -0.2892 +55106TIP3 OH275380 8.072 8.231 12.931 0.0424 -0.2868 0.2203 +55106TIP3 H175381 8.020 8.155 12.904 0.6022 -0.7797 0.4937 +55106TIP3 H275382 8.162 8.199 12.930 0.5540 1.0549 -1.9679 +55107TIP3 OH275383 3.081 4.252 11.823 -0.5265 0.6176 -0.6177 +55107TIP3 H175384 3.109 4.167 11.790 -1.3097 0.8928 -2.0653 +55107TIP3 H275385 3.154 4.282 11.877 0.3451 -0.3543 -1.2147 +55108TIP3 OH275386 0.382 2.654 12.583 -0.2177 -0.6191 -0.4014 +55108TIP3 H175387 0.317 2.684 12.645 0.1161 -0.0145 -0.3317 +55108TIP3 H275388 0.350 2.685 12.498 -1.4665 -2.7617 -0.7749 +55109TIP3 OH275389 5.752 1.958 9.381 -0.7653 -0.6026 -0.4031 +55109TIP3 H175390 5.776 2.051 9.386 0.2419 -0.9114 0.9949 +55109TIP3 H275391 5.769 1.934 9.290 1.9755 -0.1636 -0.0873 +55110TIP3 OH275392 0.732 4.714 12.728 0.7938 0.1180 0.3657 +55110TIP3 H175393 0.802 4.652 12.709 0.2436 -0.3343 -0.2462 +55110TIP3 H275394 0.722 4.711 12.823 -0.0909 -1.7430 0.2711 +55111TIP3 OH275395 6.659 6.379 7.989 -0.0328 0.0857 -0.2893 +55111TIP3 H175396 6.735 6.391 7.932 -0.0694 0.4162 -0.2739 +55111TIP3 H275397 6.635 6.287 7.979 -0.7693 0.4097 -1.7202 +55112TIP3 OH275398 9.113 4.838 11.266 0.0477 0.2950 -0.2861 +55112TIP3 H175399 9.189 4.781 11.282 0.8571 1.9190 2.0813 +55112TIP3 H275400 9.083 4.862 11.353 -1.1082 2.3917 -1.2192 +55113TIP3 OH275401 4.547 6.212 10.218 -0.2136 -0.5380 0.0353 +55113TIP3 H175402 4.608 6.144 10.191 -1.5207 -1.3534 -0.9234 +55113TIP3 H275403 4.535 6.267 10.140 1.6352 1.5065 1.0568 +55114TIP3 OH275404 4.009 7.159 12.419 0.2000 0.4704 -0.2610 +55114TIP3 H175405 4.047 7.123 12.339 -0.4234 -0.2483 -0.2494 +55114TIP3 H275406 4.057 7.240 12.434 0.4361 0.5369 -1.2752 +55115TIP3 OH275407 9.332 11.500 9.753 0.0072 0.7632 0.1774 +55115TIP3 H175408 9.425 11.485 9.772 -0.3483 0.1133 1.5296 +55115TIP3 H275409 9.322 11.471 9.662 0.7088 -1.2383 0.6783 +55116TIP3 OH275410 2.145 5.057 10.314 0.3052 0.5646 0.9855 +55116TIP3 H175411 2.205 5.128 10.339 3.6732 -1.7286 0.1001 +55116TIP3 H275412 2.161 4.988 10.378 -2.0846 0.1171 1.1898 +55117TIP3 OH275413 11.509 10.377 8.041 0.3552 0.2595 0.1629 +55117TIP3 H175414 11.534 10.377 7.948 1.6131 0.3197 0.4788 +55117TIP3 H275415 11.413 10.380 8.040 0.0855 -3.6111 -1.1628 +55118TIP3 OH275416 1.232 11.118 8.868 0.1378 -0.1427 0.0658 +55118TIP3 H175417 1.259 11.124 8.959 0.1428 0.9464 0.0060 +55118TIP3 H275418 1.137 11.109 8.870 0.1525 -0.2737 0.1752 +55119TIP3 OH275419 5.236 2.902 9.677 0.2480 -0.0444 0.0419 +55119TIP3 H175420 5.231 2.997 9.666 -1.2642 -0.0869 0.1092 +55119TIP3 H275421 5.295 2.889 9.751 0.5661 0.8336 -0.0512 +55120TIP3 OH275422 7.317 8.396 15.309 -0.2746 0.2659 0.6136 +55120TIP3 H175423 7.305 8.342 15.231 -1.2065 -0.4100 1.1989 +55120TIP3 H275424 7.391 8.453 15.288 0.1555 -0.6183 -0.3634 +55121TIP3 OH275425 1.211 8.266 10.762 -0.3274 0.2101 -0.5276 +55121TIP3 H175426 1.236 8.316 10.839 2.7404 -0.3055 -1.0793 +55121TIP3 H275427 1.165 8.329 10.706 -1.2039 0.9725 0.9885 +55122TIP3 OH275428 4.818 9.268 10.719 -0.3911 0.0988 0.7785 +55122TIP3 H175429 4.850 9.301 10.803 1.2305 -0.4100 0.3921 +55122TIP3 H275430 4.883 9.202 10.693 -1.4935 -0.5920 -0.3127 +55123TIP3 OH275431 8.087 2.188 11.851 0.6431 0.2621 -0.6919 +55123TIP3 H175432 8.168 2.154 11.889 -0.2425 -1.4127 -0.2045 +55123TIP3 H275433 8.078 2.275 11.890 0.8165 -0.5975 1.3977 +55124TIP3 OH275434 9.153 10.510 9.903 0.0424 -0.2569 -0.3057 +55124TIP3 H175435 9.148 10.588 9.847 2.8665 0.9864 0.9680 +55124TIP3 H275436 9.211 10.450 9.855 1.0392 0.0855 0.4363 +55125TIP3 OH275437 3.669 5.829 12.795 -0.2082 -0.1031 0.3704 +55125TIP3 H175438 3.647 5.866 12.881 1.4620 2.3287 -0.1505 +55125TIP3 H275439 3.586 5.826 12.748 -1.1750 -1.5722 2.0216 +55126TIP3 OH275440 0.075 1.428 7.422 -0.1362 -0.1458 -0.0358 +55126TIP3 H175441 0.157 1.399 7.461 -0.2577 1.4897 1.5738 +55126TIP3 H275442 0.076 1.392 7.333 1.2091 -2.1081 0.7219 +55127TIP3 OH275443 4.047 1.319 7.596 0.2278 0.1385 0.3260 +55127TIP3 H175444 4.032 1.269 7.516 0.3226 0.9975 -0.2409 +55127TIP3 H275445 4.079 1.404 7.566 0.3620 0.4408 1.2823 +55128TIP3 OH275446 7.490 4.055 13.798 0.1905 0.2112 0.0376 +55128TIP3 H175447 7.569 4.027 13.752 -0.2488 -1.8988 0.4702 +55128TIP3 H275448 7.523 4.094 13.879 0.8152 -0.3289 0.0551 +55129TIP3 OH275449 6.479 0.831 13.702 0.1259 -0.5214 -0.2955 +55129TIP3 H175450 6.570 0.848 13.725 0.4395 -2.4624 0.0127 +55129TIP3 H275451 6.430 0.861 13.779 0.3345 1.6604 -0.9348 +55130TIP3 OH275452 1.455 10.145 13.934 -0.2980 0.3671 -0.1316 +55130TIP3 H175453 1.467 10.240 13.937 1.6419 0.1562 2.9001 +55130TIP3 H275454 1.373 10.130 13.980 -0.3457 0.5489 -0.1557 +55131TIP3 OH275455 1.927 6.570 14.589 0.0990 -0.6315 0.3096 +55131TIP3 H175456 1.983 6.513 14.536 0.7471 -1.2528 1.5972 +55131TIP3 H275457 1.862 6.511 14.628 0.7945 -0.5525 1.6801 +55132TIP3 OH275458 1.552 6.185 12.777 -0.1695 -0.1257 -0.0829 +55132TIP3 H175459 1.541 6.097 12.812 -3.5532 0.7134 1.3830 +55132TIP3 H275460 1.507 6.184 12.693 -1.1675 0.4009 0.4204 +55133TIP3 OH275461 11.053 10.203 8.244 0.1073 -0.0302 -0.3801 +55133TIP3 H175462 10.963 10.179 8.267 0.2078 0.1959 0.2635 +55133TIP3 H275463 11.107 10.138 8.289 0.2015 -2.1359 -3.2219 +55134TIP3 OH275464 5.999 7.533 7.243 -0.5307 -0.3757 0.2900 +55134TIP3 H175465 5.918 7.498 7.280 -1.5547 1.5713 -0.0228 +55134TIP3 H275466 6.063 7.524 7.313 -1.6744 0.4495 1.4848 +55135TIP3 OH275467 9.709 9.831 12.861 -0.4116 0.2499 -0.4932 +55135TIP3 H175468 9.663 9.782 12.793 -0.0641 0.0337 -0.5723 +55135TIP3 H275469 9.644 9.841 12.930 -0.2195 -1.1227 -0.0826 +55136TIP3 OH275470 5.408 11.457 12.009 -0.2946 -0.5024 -0.2520 +55136TIP3 H175471 5.425 11.536 12.061 -2.5489 -0.2770 0.2408 +55136TIP3 H275472 5.333 11.415 12.052 -1.3240 -1.0791 -2.4639 +55137TIP3 OH275473 2.581 7.490 14.822 0.7746 -0.1138 0.2752 +55137TIP3 H175474 2.503 7.455 14.865 1.2623 -0.7263 0.6681 +55137TIP3 H275475 2.612 7.558 14.882 1.3305 -0.8193 0.7939 +55138TIP3 OH275476 6.689 3.773 11.025 -0.2293 0.1516 0.6323 +55138TIP3 H175477 6.729 3.740 11.106 0.3837 -0.3345 0.1485 +55138TIP3 H275478 6.732 3.723 10.956 -2.1285 -0.8689 0.1097 +55139TIP3 OH275479 9.217 2.005 13.156 0.2080 -0.1024 0.1448 +55139TIP3 H175480 9.244 2.003 13.248 1.6026 -0.1172 -0.2433 +55139TIP3 H275481 9.126 2.033 13.159 0.5431 0.9873 1.4692 +55140TIP3 OH275482 5.405 5.167 10.995 -0.0849 0.2959 -0.5346 +55140TIP3 H175483 5.420 5.154 11.089 -1.0252 0.5987 -0.3311 +55140TIP3 H275484 5.357 5.089 10.967 0.3006 0.1469 -0.8037 +55141TIP3 OH275485 5.958 6.308 10.989 1.1656 -0.4893 0.6248 +55141TIP3 H175486 5.996 6.267 11.067 0.0420 -0.8173 1.0134 +55141TIP3 H275487 5.864 6.309 11.006 0.4465 -3.6875 -2.1374 +55142TIP3 OH275488 0.333 3.472 11.778 -0.1625 -0.1179 0.0700 +55142TIP3 H175489 0.341 3.391 11.728 0.5256 -0.0529 0.0668 +55142TIP3 H275490 0.322 3.541 11.712 0.2529 -0.0907 0.0292 +55143TIP3 OH275491 1.184 6.557 7.673 -0.0505 -0.1725 -0.4434 +55143TIP3 H175492 1.173 6.512 7.589 -0.8407 -0.9446 0.0596 +55143TIP3 H275493 1.155 6.647 7.656 -2.7519 -0.9443 -0.3893 +55144TIP3 OH275494 8.942 4.428 10.417 0.0017 -0.0034 -0.5152 +55144TIP3 H175495 9.012 4.490 10.436 -0.1867 0.0269 0.0804 +55144TIP3 H275496 8.985 4.358 10.368 0.3173 0.3374 -0.7335 +55145TIP3 OH275497 2.335 4.732 8.803 0.3763 0.0860 0.0867 +55145TIP3 H175498 2.271 4.665 8.826 -1.3060 1.6281 0.1239 +55145TIP3 H275499 2.418 4.685 8.796 -0.8488 -2.0972 -0.5901 +55146TIP3 OH275500 5.074 10.845 10.136 0.6266 -0.2545 0.4677 +55146TIP3 H175501 5.165 10.845 10.165 0.5019 0.4565 0.8690 +55146TIP3 H275502 5.050 10.752 10.134 1.7583 -0.5545 -0.9179 +55147TIP3 OH275503 9.225 0.566 10.236 -0.3008 0.0999 -0.7795 +55147TIP3 H175504 9.305 0.515 10.244 -0.9533 -0.8356 0.1359 +55147TIP3 H275505 9.170 0.535 10.308 -0.6954 2.1932 -0.1133 +55148TIP3 OH275506 9.216 10.583 13.948 0.5516 -0.3445 -0.5317 +55148TIP3 H175507 9.151 10.517 13.924 -0.5780 0.6391 -0.3000 +55148TIP3 H275508 9.274 10.588 13.873 -1.9701 1.5288 -2.5677 +55149TIP3 OH275509 3.691 8.699 14.710 -0.0255 0.0781 -0.0157 +55149TIP3 H175510 3.732 8.748 14.639 -1.3338 0.4326 -0.5648 +55149TIP3 H275511 3.739 8.725 14.789 -1.4462 3.3371 -0.0498 +55150TIP3 OH275512 5.303 9.195 13.764 -0.7905 0.2117 0.2462 +55150TIP3 H175513 5.337 9.275 13.723 -0.4404 0.6479 1.3546 +55150TIP3 H275514 5.366 9.174 13.832 0.6720 -2.6721 -1.8077 +55151TIP3 OH275515 8.340 11.515 11.176 0.1293 -0.1862 0.2324 +55151TIP3 H175516 8.346 11.491 11.083 -1.4479 -0.2933 0.1242 +55151TIP3 H275517 8.420 11.481 11.215 0.7659 -0.2537 -1.0626 +55152TIP3 OH275518 1.607 3.999 11.572 -0.7616 0.4568 0.7401 +55152TIP3 H175519 1.578 3.999 11.481 -2.3400 0.0578 1.2159 +55152TIP3 H275520 1.572 4.081 11.608 0.0818 0.7418 0.9261 +55153TIP3 OH275521 2.977 5.295 12.795 0.0021 -0.0251 0.7059 +55153TIP3 H175522 3.061 5.253 12.778 0.0690 -0.5245 2.0712 +55153TIP3 H275523 2.948 5.328 12.710 0.8357 -1.2199 -0.0712 +55154TIP3 OH275524 6.652 6.832 12.051 0.1168 -0.0779 0.8080 +55154TIP3 H175525 6.615 6.767 11.991 1.9738 -0.0512 -0.4240 +55154TIP3 H275526 6.641 6.915 12.006 1.1409 0.0005 0.7003 +55155TIP3 OH275527 7.479 2.105 13.339 -0.0755 -0.3109 0.3329 +55155TIP3 H175528 7.434 2.022 13.353 -0.8048 0.2866 1.7433 +55155TIP3 H275529 7.572 2.083 13.345 -0.2659 -0.7803 2.5997 +55156TIP3 OH275530 1.810 1.550 14.294 -0.0632 -0.4444 0.0983 +55156TIP3 H175531 1.720 1.584 14.294 -0.4670 -1.4217 1.3530 +55156TIP3 H275532 1.805 1.470 14.243 0.6999 0.8275 -2.0945 +55157TIP3 OH275533 6.142 3.009 11.075 -0.1979 -0.0465 -0.4473 +55157TIP3 H175534 6.189 3.029 10.994 0.0476 -1.3279 -0.6519 +55157TIP3 H275535 6.157 3.085 11.131 0.5164 0.3992 -1.2165 +55158TIP3 OH275536 7.140 5.823 12.117 0.2410 0.5011 -0.2085 +55158TIP3 H175537 7.048 5.833 12.089 0.1570 -0.8986 -0.4825 +55158TIP3 H275538 7.188 5.811 12.035 0.2005 -2.0796 0.0624 +55159TIP3 OH275539 5.754 10.293 12.503 -0.1493 -0.3864 -0.7310 +55159TIP3 H175540 5.843 10.312 12.532 -0.0828 -2.9135 1.1285 +55159TIP3 H275541 5.699 10.321 12.576 -0.6316 -1.0023 -0.8474 +55160TIP3 OH275542 3.047 2.902 10.649 0.1358 -0.3653 0.0463 +55160TIP3 H175543 3.031 2.833 10.585 -0.5156 -0.7458 0.6077 +55160TIP3 H275544 3.011 2.981 10.609 -1.6584 -0.8870 0.5620 +55161TIP3 OH275545 3.781 0.696 12.560 0.2626 -0.4499 -0.1514 +55161TIP3 H175546 3.738 0.736 12.635 -2.0046 -2.3314 -0.3511 +55161TIP3 H275547 3.866 0.668 12.593 -0.7833 -1.4862 1.8529 +55162TIP3 OH275548 7.845 5.362 8.317 -0.5433 -0.0660 -0.0410 +55162TIP3 H175549 7.805 5.438 8.359 -0.4374 0.2334 -0.4756 +55162TIP3 H275550 7.898 5.322 8.387 0.7749 1.2429 -0.2247 +55163TIP3 OH275551 3.110 3.448 11.097 0.0247 -0.1031 0.5128 +55163TIP3 H175552 3.106 3.371 11.039 0.3594 0.2656 -0.0096 +55163TIP3 H275553 3.032 3.440 11.152 -0.8411 0.0449 -0.6576 +55164TIP3 OH275554 11.057 5.762 13.351 -0.1990 -0.1859 0.2232 +55164TIP3 H175555 10.987 5.815 13.390 0.5152 1.3046 -0.4285 +55164TIP3 H275556 11.040 5.765 13.257 0.5388 -0.0725 0.0859 +55165TIP3 OH275557 4.968 1.056 9.617 0.4801 0.6304 -0.5090 +55165TIP3 H175558 4.943 0.968 9.645 -2.7466 1.6450 0.1854 +55165TIP3 H275559 5.038 1.041 9.553 -0.4205 -2.4829 -0.9551 +55166TIP3 OH275560 6.498 11.548 11.239 -0.6433 -0.5508 -0.1582 +55166TIP3 H175561 6.474 11.497 11.161 0.5957 0.2368 -1.0934 +55166TIP3 H275562 6.584 11.516 11.264 -0.4473 0.1261 0.0684 +55167TIP3 OH275563 4.290 4.378 12.361 -0.1373 -1.1506 -0.4799 +55167TIP3 H175564 4.257 4.468 12.359 -0.4317 -1.2384 0.2302 +55167TIP3 H275565 4.345 4.375 12.439 0.4530 -1.3924 -0.8981 +55168TIP3 OH275566 10.165 10.461 9.969 0.3445 -0.6538 -0.2996 +55168TIP3 H175567 10.251 10.502 9.957 1.0992 -2.0398 0.2142 +55168TIP3 H275568 10.115 10.527 10.016 1.2632 0.0032 -0.1954 +55169TIP3 OH275569 9.581 3.246 10.987 -0.2121 0.1189 -0.2606 +55169TIP3 H175570 9.487 3.240 11.006 -0.0650 1.0108 0.8296 +55169TIP3 H275571 9.585 3.299 10.907 -0.6120 0.7449 0.1227 +55170TIP3 OH275572 5.218 5.696 13.336 0.1900 0.0008 0.2460 +55170TIP3 H175573 5.159 5.660 13.402 -0.0871 -1.0510 -0.5562 +55170TIP3 H275574 5.255 5.775 13.377 0.5359 -0.9819 1.8997 +55171TIP3 OH275575 5.227 11.241 10.982 -0.1659 0.3503 0.5317 +55171TIP3 H175576 5.203 11.261 11.073 3.9600 -1.9917 2.4313 +55171TIP3 H275577 5.168 11.170 10.956 -1.2364 0.8722 1.4418 +55172TIP3 OH275578 9.022 4.238 11.871 0.1039 0.0828 -0.5898 +55172TIP3 H175579 9.068 4.299 11.814 0.8697 0.0309 -0.0509 +55172TIP3 H275580 8.988 4.293 11.942 0.4434 -0.0518 -0.3186 +55173TIP3 OH275581 8.218 1.620 8.326 -0.0610 -0.0626 0.0662 +55173TIP3 H175582 8.189 1.533 8.355 -1.5066 -0.1534 -1.4838 +55173TIP3 H275583 8.289 1.602 8.264 -1.8722 -0.3550 -2.0418 +55174TIP3 OH275584 6.064 2.767 8.065 -0.0265 0.1105 -0.3846 +55174TIP3 H175585 6.109 2.761 8.150 -1.0884 -1.7634 0.1014 +55174TIP3 H275586 6.132 2.751 8.000 0.6991 1.0394 0.1307 +55175TIP3 OH275587 9.832 3.687 15.333 0.4455 0.3027 0.3931 +55175TIP3 H175588 9.790 3.607 15.365 -0.8691 1.1618 0.8730 +55175TIP3 H275589 9.869 3.662 15.248 -0.5171 -0.6515 0.2316 +55176TIP3 OH275590 10.965 4.885 10.152 0.2307 0.3373 0.2177 +55176TIP3 H175591 10.915 4.818 10.104 -1.8242 1.2932 0.9126 +55176TIP3 H275592 10.998 4.838 10.229 0.7256 -0.3966 -0.4207 +55177TIP3 OH275593 2.859 8.335 14.023 0.0935 -0.0858 0.7785 +55177TIP3 H175594 2.809 8.408 14.060 -0.3557 -0.9617 1.9421 +55177TIP3 H275595 2.912 8.303 14.096 1.8152 0.3102 -0.2207 +55178TIP3 OH275596 2.390 8.293 8.424 -0.0653 -0.1261 0.0424 +55178TIP3 H175597 2.470 8.274 8.473 -0.7480 -1.3910 0.7271 +55178TIP3 H275598 2.358 8.207 8.396 -2.2752 0.1041 1.5775 +55179TIP3 OH275599 3.496 10.308 11.578 0.1359 0.2735 0.8996 +55179TIP3 H175600 3.444 10.234 11.549 0.7083 1.0104 -2.4006 +55179TIP3 H275601 3.432 10.372 11.608 -0.7515 0.1767 -0.6658 +55180TIP3 OH275602 9.227 1.585 8.607 -0.5763 -0.1496 -0.0068 +55180TIP3 H175603 9.239 1.624 8.693 1.0838 -0.1822 -0.1956 +55180TIP3 H275604 9.282 1.507 8.608 -0.7140 -0.2737 -1.0103 +55181TIP3 OH275605 0.158 9.747 8.544 0.2309 -0.0747 -0.1516 +55181TIP3 H175606 0.248 9.752 8.510 0.5499 1.9573 0.8302 +55181TIP3 H275607 0.160 9.677 8.608 1.0059 -0.3487 -0.4604 +55182TIP3 OH275608 5.053 1.658 13.953 -0.2141 0.1947 0.3318 +55182TIP3 H175609 5.113 1.589 13.981 1.5942 0.5262 -2.2918 +55182TIP3 H275610 5.107 1.737 13.950 -1.4564 1.0806 0.3013 +55183TIP3 OH275611 6.103 2.440 11.439 0.0721 0.1484 -0.1552 +55183TIP3 H175612 6.139 2.384 11.508 1.1270 0.7129 -0.2238 +55183TIP3 H275613 6.175 2.500 11.417 -0.8001 1.0718 -0.5660 +55184TIP3 OH275614 10.696 1.497 8.205 -0.3890 0.1437 0.0496 +55184TIP3 H175615 10.776 1.545 8.224 0.7451 -1.1610 -1.1593 +55184TIP3 H275616 10.720 1.439 8.133 -2.7824 0.6035 -1.1951 +55185TIP3 OH275617 8.344 4.497 14.045 -0.0395 -0.2635 0.6267 +55185TIP3 H175618 8.264 4.452 14.074 -0.5131 0.2890 0.2043 +55185TIP3 H275619 8.317 4.588 14.033 0.3579 -0.2970 -0.6824 +55186TIP3 OH275620 11.454 9.456 11.847 -0.1436 0.2801 -0.0103 +55186TIP3 H175621 11.409 9.414 11.921 -1.1739 1.5631 0.1363 +55186TIP3 H275622 11.439 9.550 11.861 0.5361 0.5974 -1.2977 +55187TIP3 OH275623 0.430 5.215 8.166 0.5807 0.9843 -0.1010 +55187TIP3 H175624 0.414 5.244 8.076 -0.7330 0.5240 -0.0460 +55187TIP3 H275625 0.380 5.276 8.220 0.6316 0.7193 0.2474 +55188TIP3 OH275626 5.201 1.717 10.928 -0.1794 -0.4961 -0.2417 +55188TIP3 H175627 5.203 1.804 10.968 1.6953 -0.9987 0.8677 +55188TIP3 H275628 5.268 1.721 10.860 0.5219 -1.3138 0.3893 +55189TIP3 OH275629 1.277 1.987 9.180 0.0337 0.2120 -0.4014 +55189TIP3 H175630 1.262 2.072 9.219 -1.3430 -0.2044 0.0401 +55189TIP3 H275631 1.349 1.949 9.230 -1.3186 -0.0774 1.4378 +55190TIP3 OH275632 1.092 8.054 10.052 0.2019 -0.3057 -0.4916 +55190TIP3 H175633 1.126 8.062 9.963 2.0085 0.2365 0.2012 +55190TIP3 H275634 1.061 8.142 10.075 -2.7470 -0.9757 -1.4475 +55191TIP3 OH275635 4.862 7.282 13.336 -0.0910 0.8830 1.0491 +55191TIP3 H175636 4.850 7.311 13.426 -4.0930 -1.1286 1.3674 +55191TIP3 H275637 4.791 7.325 13.288 -0.1281 -0.7202 -0.4195 +55192TIP3 OH275638 5.312 0.289 12.320 -0.0644 -0.2450 -0.1365 +55192TIP3 H175639 5.276 0.376 12.305 0.5704 -0.3540 -2.6582 +55192TIP3 H275640 5.389 0.304 12.375 -0.4439 0.6755 0.1575 +55193TIP3 OH275641 2.801 11.492 13.677 0.3485 -0.3336 -0.1325 +55193TIP3 H175642 2.863 11.479 13.748 0.8623 1.3694 -0.2104 +55193TIP3 H275643 2.748 11.567 13.705 -0.5443 -0.6778 -0.8315 +55194TIP3 OH275644 10.088 6.202 10.005 0.0471 0.1418 -0.1503 +55194TIP3 H175645 10.147 6.249 9.946 -0.8217 1.1195 -0.2644 +55194TIP3 H275646 10.112 6.110 9.995 0.1895 0.3269 -1.7305 +55195TIP3 OH275647 3.307 2.616 12.855 0.2536 -0.1816 0.6016 +55195TIP3 H175648 3.221 2.610 12.895 -0.1482 -0.7117 -0.3327 +55195TIP3 H275649 3.299 2.686 12.790 0.5353 -0.2139 0.5305 +55196TIP3 OH275650 1.952 3.768 10.948 0.2747 -0.5592 -0.7120 +55196TIP3 H175651 2.020 3.721 10.901 0.6404 -0.4213 -0.3224 +55196TIP3 H275652 1.926 3.838 10.888 0.8726 -0.2680 -0.6391 +55197TIP3 OH275653 1.388 1.910 9.609 -0.1185 -0.1857 0.5388 +55197TIP3 H175654 1.465 1.962 9.632 0.0736 1.8943 -3.8140 +55197TIP3 H275655 1.417 1.853 9.538 -2.4236 0.2198 -0.8256 +55198TIP3 OH275656 1.292 4.692 13.263 0.0418 -0.2167 -0.6095 +55198TIP3 H175657 1.342 4.667 13.185 -1.1423 -0.5667 -1.3017 +55198TIP3 H275658 1.266 4.783 13.246 0.3850 -0.0619 -0.2944 +55199TIP3 OH275659 0.350 3.210 11.038 0.1267 -0.3590 -0.3147 +55199TIP3 H175660 0.278 3.211 10.974 1.7250 -0.2473 -2.2115 +55199TIP3 H275661 0.410 3.278 11.007 1.5185 -1.1214 0.6243 +55200TIP3 OH275662 5.978 4.755 10.323 0.3153 0.2449 0.1718 +55200TIP3 H175663 5.903 4.726 10.375 0.2495 -0.3197 -0.2246 +55200TIP3 H275664 5.938 4.801 10.248 0.4050 0.9497 0.5503 +55201TIP3 OH275665 10.975 2.658 12.999 0.3777 -0.2214 0.2766 +55201TIP3 H175666 10.925 2.706 12.932 -0.9030 -1.5621 0.2147 +55201TIP3 H275667 11.066 2.685 12.985 -0.0926 0.9142 -0.8018 +55202TIP3 OH275668 6.908 7.621 7.915 0.2408 -0.3447 0.3925 +55202TIP3 H175669 6.951 7.704 7.935 -0.1812 0.1271 -0.5956 +55202TIP3 H275670 6.861 7.598 7.995 0.6258 0.2025 0.7802 +55203TIP3 OH275671 10.313 10.381 8.436 0.5611 -0.2065 -0.0509 +55203TIP3 H175672 10.376 10.453 8.435 -2.8663 3.2121 1.1315 +55203TIP3 H275673 10.293 10.368 8.529 -0.6325 -0.9474 -0.3867 +55204TIP3 OH275674 11.344 8.805 9.089 0.9713 0.0832 0.7230 +55204TIP3 H175675 11.419 8.838 9.139 0.8029 0.2938 0.8390 +55204TIP3 H275676 11.278 8.874 9.096 1.3037 0.5735 -0.6431 +55205TIP3 OH275677 6.343 9.569 11.162 0.2638 0.0441 -0.4093 +55205TIP3 H175678 6.403 9.494 11.167 1.2294 0.8766 1.5709 +55205TIP3 H275679 6.384 9.629 11.100 1.1564 0.2933 0.3921 +55206TIP3 OH275680 7.103 8.682 14.732 0.2611 0.3431 -0.7871 +55206TIP3 H175681 7.008 8.694 14.728 -0.0699 -0.6179 2.0629 +55206TIP3 H275682 7.127 8.652 14.644 -2.2320 -0.4338 -1.2765 +55207TIP3 OH275683 10.852 6.188 13.555 -0.2670 -0.0678 0.1083 +55207TIP3 H175684 10.821 6.158 13.641 0.3066 -1.2182 -0.0639 +55207TIP3 H275685 10.771 6.206 13.506 -0.6333 -0.7817 0.4263 +55208TIP3 OH275686 8.620 4.450 11.379 0.3933 0.2491 0.2142 +55208TIP3 H175687 8.600 4.379 11.319 2.8372 -0.6078 0.2762 +55208TIP3 H275688 8.648 4.407 11.459 2.1892 1.2054 0.1631 +55209TIP3 OH275689 6.922 9.964 13.809 0.8196 -0.1327 -0.0093 +55209TIP3 H175690 6.945 10.050 13.774 0.0023 -0.0383 -0.3172 +55209TIP3 H275691 7.003 9.933 13.850 0.9787 1.0126 0.5989 +55210TIP3 OH275692 5.798 4.111 13.312 -0.0892 -0.0881 0.4834 +55210TIP3 H175693 5.802 4.015 13.308 1.6522 -0.0168 -0.0539 +55210TIP3 H275694 5.749 4.136 13.234 -0.3501 -0.5310 0.5000 +55211TIP3 OH275695 3.496 3.990 14.486 0.3802 0.3525 0.1981 +55211TIP3 H175696 3.427 3.937 14.524 0.5604 -0.2553 -0.3135 +55211TIP3 H275697 3.544 4.025 14.561 1.0327 -1.2298 0.5401 +55212TIP3 OH275698 0.723 4.001 12.480 0.9279 -0.2131 0.0099 +55212TIP3 H175699 0.781 4.047 12.541 1.9346 -2.0539 0.5198 +55212TIP3 H275700 0.774 3.993 12.400 0.7068 -0.3178 -0.1215 +55213TIP3 OH275701 4.046 0.899 11.970 -0.5125 0.4156 -0.1736 +55213TIP3 H175702 3.990 0.953 12.026 0.7678 2.5613 -0.8289 +55213TIP3 H275703 4.060 0.953 11.892 -0.4238 -1.5589 -1.5947 +55214TIP3 OH275704 8.291 3.760 11.658 -0.6097 -0.1052 -0.4678 +55214TIP3 H175705 8.270 3.761 11.751 -0.6947 -0.1113 -0.4863 +55214TIP3 H275706 8.296 3.852 11.633 0.1126 -0.0978 -0.3053 +55215TIP3 OH275707 10.422 5.012 14.431 0.0692 -0.3636 0.4120 +55215TIP3 H175708 10.382 5.042 14.512 0.7981 -2.8380 1.7677 +55215TIP3 H275709 10.505 5.061 14.426 -0.9163 1.3609 -0.0211 +55216TIP3 OH275710 9.972 3.207 9.786 -0.4862 0.1232 -0.2317 +55216TIP3 H175711 10.003 3.206 9.695 -0.9917 -0.4403 -0.4078 +55216TIP3 H275712 10.043 3.247 9.836 -0.3430 0.7506 -0.9262 +55217TIP3 OH275713 9.045 11.402 15.825 0.2459 0.0271 0.0666 +55217TIP3 H175714 9.061 11.470 15.759 0.4592 0.2989 0.3957 +55217TIP3 H275715 8.966 11.431 15.870 -1.5125 -1.5142 -1.8206 +55218TIP3 OH275716 4.527 6.198 7.912 -1.1862 -0.1951 0.1223 +55218TIP3 H175717 4.463 6.201 7.983 0.1476 -0.8810 1.4164 +55218TIP3 H275718 4.579 6.119 7.930 -0.8155 -0.3830 -1.6292 +55219TIP3 OH275719 4.213 5.593 10.597 0.1600 0.1340 -0.0556 +55219TIP3 H175720 4.127 5.599 10.639 0.1585 1.5030 -0.2330 +55219TIP3 H275721 4.251 5.513 10.634 -0.3683 0.5919 1.5622 +55220TIP3 OH275722 9.798 1.946 14.607 0.1044 -0.8457 0.0697 +55220TIP3 H175723 9.866 1.882 14.587 0.7097 0.3698 -2.0945 +55220TIP3 H275724 9.731 1.896 14.654 0.8750 -2.9066 -0.8855 +55221TIP3 OH275725 6.520 9.383 9.234 -0.6188 -0.1738 -0.0188 +55221TIP3 H175726 6.528 9.332 9.315 -2.5340 -1.7083 -0.7120 +55221TIP3 H275727 6.603 9.367 9.187 -0.0134 -0.2912 1.0640 +55222TIP3 OH275728 10.915 10.774 13.855 -0.0733 -0.1219 0.0711 +55222TIP3 H175729 11.010 10.760 13.859 -0.4342 -3.5101 0.0475 +55222TIP3 H275730 10.893 10.767 13.762 -0.2481 2.3054 -0.1348 +55223TIP3 OH275731 0.925 1.275 8.009 -0.0362 -0.3542 -0.5357 +55223TIP3 H175732 0.985 1.290 7.936 -0.5702 -0.6300 -1.0462 +55223TIP3 H275733 0.874 1.198 7.982 -1.4435 0.5917 -0.6697 +55224TIP3 OH275734 6.931 7.585 14.575 0.0086 -0.3176 -0.9047 +55224TIP3 H175735 7.025 7.575 14.564 -0.0221 -1.2362 -0.4388 +55224TIP3 H275736 6.903 7.636 14.499 0.6709 -1.2463 -1.7947 +55225TIP3 OH275737 8.834 2.230 11.430 0.2770 -0.9702 0.7051 +55225TIP3 H175738 8.766 2.163 11.420 -0.6602 -0.0448 0.6344 +55225TIP3 H275739 8.856 2.256 11.341 0.7622 -1.2941 0.7265 +55226TIP3 OH275740 5.465 6.979 13.641 -0.0264 -0.4916 -0.0628 +55226TIP3 H175741 5.413 6.908 13.604 -0.7026 -0.8139 1.4102 +55226TIP3 H275742 5.428 7.059 13.604 -0.2799 -0.8298 -0.5345 +55227TIP3 OH275743 6.665 0.103 8.974 0.2235 -0.1968 -0.1621 +55227TIP3 H175744 6.727 0.137 9.038 -0.6716 1.0676 0.0666 +55227TIP3 H275745 6.710 0.029 8.934 1.5152 0.1349 0.6268 +55228TIP3 OH275746 1.099 11.014 14.601 -0.0295 -0.4518 -0.2019 +55228TIP3 H175747 1.134 10.998 14.688 1.5514 -0.2969 -0.7781 +55228TIP3 H275748 1.092 11.109 14.594 2.0777 -0.2932 -1.0149 +55229TIP3 OH275749 4.346 9.536 10.549 -0.3374 0.3132 -0.8065 +55229TIP3 H175750 4.340 9.440 10.557 0.6813 0.1945 -1.2646 +55229TIP3 H275751 4.294 9.569 10.622 -1.7723 -0.5642 -1.3675 +55230TIP3 OH275752 9.735 10.229 9.786 -0.0866 0.4830 0.1119 +55230TIP3 H175753 9.821 10.271 9.792 0.5063 -0.7798 0.7823 +55230TIP3 H275754 9.746 10.143 9.828 -1.8779 0.5993 0.9529 +55231TIP3 OH275755 3.728 1.067 8.619 0.6845 0.8640 0.3929 +55231TIP3 H175756 3.728 1.010 8.542 1.6809 -1.2207 1.8361 +55231TIP3 H275757 3.637 1.095 8.628 -0.2992 -2.0465 0.6183 +55232TIP3 OH275758 5.859 2.582 9.195 0.1517 0.2050 -0.0552 +55232TIP3 H175759 5.895 2.511 9.142 -3.1642 -1.6397 -0.1269 +55232TIP3 H275760 5.882 2.559 9.285 0.0940 -0.3769 -0.1826 +55233TIP3 OH275761 2.176 0.565 13.580 -0.1394 0.0417 0.1863 +55233TIP3 H175762 2.193 0.656 13.604 -1.4006 0.3770 -0.0789 +55233TIP3 H275763 2.255 0.518 13.605 -0.0832 0.9311 1.8186 +55234TIP3 OH275764 8.188 2.082 11.113 -0.0961 0.2097 0.5636 +55234TIP3 H175765 8.165 2.020 11.183 -0.3175 -1.8895 -1.2754 +55234TIP3 H275766 8.141 2.162 11.137 -0.6593 -0.6189 2.4981 +55235TIP3 OH275767 9.541 8.284 13.641 0.4698 0.3174 -0.2306 +55235TIP3 H175768 9.446 8.272 13.642 0.2863 1.6244 -0.2801 +55235TIP3 H275769 9.564 8.303 13.732 0.6156 0.4701 -0.2977 +55236TIP3 OH275770 4.397 3.780 8.245 0.8223 0.1893 0.2995 +55236TIP3 H175771 4.365 3.695 8.215 1.0868 0.7191 -1.5900 +55236TIP3 H275772 4.491 3.766 8.259 1.0424 0.3879 -0.9135 +55237TIP3 OH275773 8.310 6.015 12.016 0.1081 0.2485 0.4939 +55237TIP3 H175774 8.297 5.952 11.945 -4.0895 0.8257 0.5006 +55237TIP3 H275775 8.253 5.984 12.086 0.5498 2.2536 1.8058 +55238TIP3 OH275776 9.884 11.314 8.969 -0.5985 -0.4522 -0.0547 +55238TIP3 H175777 9.798 11.295 9.008 -0.8419 -0.7484 -0.7088 +55238TIP3 H275778 9.867 11.315 8.875 -0.8744 4.2775 -0.1745 +55239TIP3 OH275779 0.666 7.093 14.455 0.4316 0.1885 -0.0635 +55239TIP3 H175780 0.721 7.017 14.468 0.2323 -0.2064 -1.3755 +55239TIP3 H275781 0.616 7.074 14.376 1.2806 2.1811 -1.1757 +55240TIP3 OH275782 5.302 3.285 15.136 0.1042 0.2533 0.2747 +55240TIP3 H175783 5.361 3.356 15.161 1.7023 -0.5313 -1.0639 +55240TIP3 H275784 5.294 3.231 15.214 1.4802 0.1920 0.3935 +55241TIP3 OH275785 6.156 5.773 15.954 -0.0467 0.2183 0.5039 +55241TIP3 H175786 6.149 5.842 15.889 1.9823 0.6977 0.7426 +55241TIP3 H275787 6.076 5.721 15.942 -1.0069 1.8469 -0.5179 +55242TIP3 OH275788 3.454 9.202 9.565 0.1109 0.9520 -0.1554 +55242TIP3 H175789 3.454 9.106 9.572 0.7643 0.9323 -0.3689 +55242TIP3 H275790 3.447 9.219 9.471 -0.0876 1.1191 -0.1112 +55243TIP3 OH275791 5.316 0.739 8.054 -0.4549 -0.0801 0.0723 +55243TIP3 H175792 5.318 0.734 7.958 -0.0552 0.8325 0.0237 +55243TIP3 H275793 5.226 0.714 8.077 -1.1320 1.4942 -0.6752 +55244TIP3 OH275794 5.958 7.385 8.283 0.1130 -0.5350 0.5482 +55244TIP3 H175795 5.992 7.303 8.319 -0.1577 -1.4823 -1.1976 +55244TIP3 H275796 5.909 7.357 8.205 0.2022 1.3187 -0.2110 +55245TIP3 OH275797 5.450 5.510 13.721 -0.1669 0.9416 -0.3788 +55245TIP3 H175798 5.386 5.440 13.708 0.9049 0.0836 -1.2733 +55245TIP3 H275799 5.478 5.501 13.812 -1.5490 1.5439 0.1178 +55246TIP3 OH275800 10.361 8.201 9.251 -0.1574 -0.0675 -0.2075 +55246TIP3 H175801 10.385 8.293 9.238 -0.1305 -0.1607 -0.8316 +55246TIP3 H275802 10.419 8.171 9.321 0.1277 0.2746 -0.2945 +55247TIP3 OH275803 7.523 3.710 8.880 0.3693 0.8162 0.0191 +55247TIP3 H175804 7.590 3.749 8.824 0.2404 1.2492 0.1617 +55247TIP3 H275805 7.560 3.625 8.905 1.5134 1.6217 1.2348 +55248TIP3 OH275806 11.102 9.744 14.285 0.0295 0.3383 0.0969 +55248TIP3 H175807 11.087 9.685 14.211 -0.0219 -1.2184 1.2950 +55248TIP3 H275808 11.186 9.786 14.265 -1.0515 1.7163 -1.9211 +55249TIP3 OH275809 8.113 8.147 8.086 -0.2051 0.5773 0.3647 +55249TIP3 H175810 8.123 8.138 8.181 -0.5107 -0.1961 0.3261 +55249TIP3 H275811 8.160 8.228 8.065 2.2372 -0.6183 0.7960 +55250TIP3 OH275812 5.140 10.195 11.365 0.5952 -0.3827 0.0241 +55250TIP3 H175813 5.093 10.175 11.446 -0.7601 0.4048 -0.5354 +55250TIP3 H275814 5.178 10.111 11.338 -0.5888 -1.0744 0.4460 +55251TIP3 OH275815 9.894 3.791 12.969 0.0508 -0.0950 1.1830 +55251TIP3 H175816 9.879 3.818 12.878 -0.9345 -0.4556 1.2295 +55251TIP3 H275817 9.971 3.734 12.965 0.4236 0.4385 0.6754 +55252TIP3 OH275818 3.055 3.045 8.292 0.2358 0.2320 -0.2139 +55252TIP3 H175819 3.037 3.135 8.266 -0.3621 0.6031 1.3732 +55252TIP3 H275820 3.022 3.038 8.381 -0.9943 -1.9773 -0.7556 +55253TIP3 OH275821 4.981 10.690 7.262 0.0648 0.4251 -0.0163 +55253TIP3 H175822 5.056 10.743 7.288 0.1472 0.2163 0.1668 +55253TIP3 H275823 4.914 10.709 7.328 0.6770 -1.0352 1.0710 +55254TIP3 OH275824 0.985 5.430 9.359 -0.3655 -0.3143 0.1869 +55254TIP3 H175825 0.916 5.468 9.305 -0.9743 -2.6644 -0.8357 +55254TIP3 H275826 1.064 5.438 9.306 -0.5734 -0.7959 -0.2091 +55255TIP3 OH275827 4.198 2.174 11.998 -0.4369 0.2763 -0.0639 +55255TIP3 H175828 4.256 2.125 12.056 -0.2587 0.8598 0.2587 +55255TIP3 H275829 4.174 2.253 12.048 -0.8790 0.4227 -0.4932 +55256TIP3 OH275830 4.057 4.538 10.126 -0.0347 0.3084 -0.0538 +55256TIP3 H175831 4.064 4.634 10.120 -0.9579 0.2839 -3.1493 +55256TIP3 H275832 4.147 4.507 10.116 0.0793 0.8368 -0.7351 +55257TIP3 OH275833 6.001 11.405 12.537 -0.3065 -0.3392 -0.1950 +55257TIP3 H175834 5.955 11.323 12.555 -1.9134 0.4724 -0.3498 +55257TIP3 H275835 5.933 11.462 12.500 0.3390 1.5847 1.4162 +55258TIP3 OH275836 5.122 2.289 11.907 -0.1523 0.6699 0.6705 +55258TIP3 H175837 5.115 2.198 11.937 2.6702 0.3086 0.4912 +55258TIP3 H275838 5.144 2.339 11.985 -1.3731 1.1943 0.7050 +55259TIP3 OH275839 0.567 7.087 13.890 -0.6227 -0.5583 0.0004 +55259TIP3 H175840 0.585 7.081 13.796 -0.9997 0.8504 -0.1936 +55259TIP3 H275841 0.474 7.064 13.898 -0.1858 -2.3898 0.2844 +55260TIP3 OH275842 9.452 8.302 10.861 0.0916 0.2519 0.1160 +55260TIP3 H175843 9.413 8.229 10.909 -1.4410 -0.8870 -2.6091 +55260TIP3 H275844 9.393 8.375 10.879 0.2491 0.1977 0.9101 +55261TIP3 OH275845 10.919 5.116 13.886 0.0475 0.1813 0.1751 +55261TIP3 H175846 10.826 5.120 13.862 0.3366 0.8371 -0.8906 +55261TIP3 H275847 10.921 5.056 13.961 -1.1092 -0.5856 -0.3655 +55262TIP3 OH275848 7.562 2.145 7.599 -0.4119 -0.1858 0.2179 +55262TIP3 H175849 7.509 2.066 7.593 -1.4260 0.5734 -1.6302 +55262TIP3 H275850 7.498 2.216 7.606 0.4544 0.5530 1.0005 +55263TIP3 OH275851 2.851 11.219 12.962 -0.5008 -0.0856 -0.3460 +55263TIP3 H175852 2.865 11.157 13.033 1.5667 0.2877 -0.3810 +55263TIP3 H275853 2.757 11.236 12.963 -1.0846 -2.8900 -0.0924 +55264TIP3 OH275854 2.170 3.521 9.243 0.5369 0.1657 0.1305 +55264TIP3 H175855 2.107 3.506 9.313 -0.0801 -1.2989 -0.6968 +55264TIP3 H275856 2.156 3.612 9.216 -1.5215 -0.2208 -0.2842 +55265TIP3 OH275857 5.178 2.457 7.908 0.1223 0.0235 1.1860 +55265TIP3 H175858 5.138 2.513 7.842 0.2745 2.4828 3.0436 +55265TIP3 H275859 5.120 2.380 7.913 0.2110 -0.3403 -1.8308 +55266TIP3 OH275860 8.141 4.135 14.315 0.3630 -0.3055 0.1387 +55266TIP3 H175861 8.205 4.068 14.290 -0.6103 -0.7859 -1.1643 +55266TIP3 H275862 8.173 4.168 14.399 1.1732 -2.0238 0.5509 +55267TIP3 OH275863 4.973 2.981 12.559 0.3228 -0.1497 0.6898 +55267TIP3 H175864 5.067 2.997 12.556 0.4334 -0.8635 -1.9962 +55267TIP3 H275865 4.963 2.892 12.524 -1.3412 -0.1929 1.1944 +55268TIP3 OH275866 5.331 3.223 14.530 0.5097 -0.1331 -0.3642 +55268TIP3 H175867 5.237 3.231 14.544 0.3997 0.7374 -1.4340 +55268TIP3 H275868 5.360 3.156 14.592 -0.5293 0.7798 1.1572 +55269TIP3 OH275869 10.234 3.213 12.663 0.0758 0.0244 -0.3322 +55269TIP3 H175870 10.272 3.239 12.579 -0.6669 0.8455 -0.4362 +55269TIP3 H275871 10.167 3.280 12.680 -1.4523 -1.4537 -0.2547 +55270TIP3 OH275872 10.627 10.064 10.336 0.0477 0.1608 -0.2583 +55270TIP3 H175873 10.589 9.983 10.301 -0.7365 1.2415 -2.0452 +55270TIP3 H275874 10.691 10.034 10.401 -1.5213 -1.8105 0.4764 +55271TIP3 OH275875 2.557 10.243 12.576 -0.7418 0.0028 -0.3273 +55271TIP3 H175876 2.520 10.181 12.638 0.7915 -2.1392 -1.4008 +55271TIP3 H275877 2.564 10.325 12.624 -1.8066 -0.9482 1.5277 +55272TIP3 OH275878 5.673 9.468 14.297 0.1478 -0.1465 0.4192 +55272TIP3 H175879 5.727 9.445 14.373 -0.8018 0.4780 1.3183 +55272TIP3 H275880 5.642 9.384 14.262 0.5603 -0.4393 0.7572 +55273TIP3 OH275881 3.141 1.391 10.697 0.4387 -0.0181 -0.3338 +55273TIP3 H175882 3.231 1.394 10.728 0.1239 -2.6778 1.1967 +55273TIP3 H275883 3.144 1.429 10.609 3.3312 -1.2864 -0.8978 +55274TIP3 OH275884 8.347 1.171 11.595 -0.0952 0.2919 -0.1234 +55274TIP3 H175885 8.283 1.241 11.584 -1.7449 -1.1152 0.1459 +55274TIP3 H275886 8.295 1.090 11.596 1.7331 -0.9595 -0.4273 +55275TIP3 OH275887 1.448 3.692 12.041 0.1101 -0.3099 0.1950 +55275TIP3 H175888 1.445 3.692 11.945 -1.0026 0.9627 0.1916 +55275TIP3 H275889 1.525 3.745 12.062 0.0107 -0.0841 -0.0016 +55276TIP3 OH275890 1.111 9.195 11.311 0.5050 -0.8766 0.2333 +55276TIP3 H175891 1.110 9.126 11.377 -2.0028 -0.0584 1.1884 +55276TIP3 H275892 1.042 9.170 11.249 2.1349 -1.1035 -1.5626 +55277TIP3 OH275893 7.124 3.179 9.610 -0.3067 0.1267 -0.7901 +55277TIP3 H175894 7.060 3.175 9.538 0.1075 0.1942 -1.1641 +55277TIP3 H275895 7.208 3.166 9.567 -0.1672 -1.2765 -0.1391 +55278TIP3 OH275896 4.397 4.334 13.368 0.2312 -0.1124 -0.0972 +55278TIP3 H175897 4.368 4.286 13.291 -1.0664 0.2733 0.1204 +55278TIP3 H275898 4.466 4.391 13.336 1.2297 -1.5066 -0.5173 +55279TIP3 OH275899 5.757 6.756 15.022 -0.3742 0.1119 0.3795 +55279TIP3 H175900 5.771 6.778 15.114 -1.6219 -0.6612 0.7791 +55279TIP3 H275901 5.679 6.701 15.022 -0.2135 -0.1616 -1.1143 +55280TIP3 OH275902 1.708 5.322 13.169 -0.7182 0.3671 -0.1649 +55280TIP3 H175903 1.754 5.367 13.240 1.3311 -0.1605 -1.0659 +55280TIP3 H275904 1.685 5.391 13.108 -0.3658 0.5639 -0.0793 +55281TIP3 OH275905 8.889 9.753 10.734 0.0741 0.3134 0.1213 +55281TIP3 H175906 8.893 9.776 10.827 1.7333 -1.5317 0.5971 +55281TIP3 H275907 8.975 9.778 10.700 -0.3099 0.4391 -0.7757 +55282TIP3 OH275908 6.219 7.008 12.325 0.1210 0.3372 0.2241 +55282TIP3 H175909 6.225 7.090 12.374 -0.8273 1.5241 -1.5287 +55282TIP3 H275910 6.164 7.029 12.250 -1.6770 -2.4086 0.6509 +55283TIP3 OH275911 5.789 0.506 8.521 -0.3251 0.1816 0.0962 +55283TIP3 H175912 5.853 0.574 8.499 -1.6969 2.2152 2.0127 +55283TIP3 H275913 5.818 0.472 8.606 -0.4401 -0.6781 -0.1900 +55284TIP3 OH275914 6.673 3.934 12.438 -0.2429 -0.2963 -0.3450 +55284TIP3 H175915 6.721 3.932 12.521 -0.2196 0.3877 -0.3420 +55284TIP3 H275916 6.647 4.025 12.427 0.6215 -0.1852 -1.6027 +55285TIP3 OH275917 5.308 0.415 11.328 -0.5712 -0.1536 0.1723 +55285TIP3 H175918 5.266 0.416 11.242 -1.4885 -0.4443 0.6049 +55285TIP3 H275919 5.288 0.502 11.365 -0.9670 -0.3646 0.4592 +55286TIP3 OH275920 9.070 9.361 14.859 0.1484 0.3959 0.3362 +55286TIP3 H175921 9.152 9.353 14.907 -1.4127 -1.5774 2.9461 +55286TIP3 H275922 9.053 9.456 14.855 2.4738 0.8354 -0.2595 +55287TIP3 OH275923 6.118 9.576 14.145 0.3008 -0.0986 -0.0169 +55287TIP3 H175924 6.101 9.482 14.141 1.6388 -0.3309 -1.3214 +55287TIP3 H275925 6.191 9.589 14.085 0.3062 1.7490 0.3400 +55288TIP3 OH275926 5.676 4.530 13.647 0.0816 -0.1773 0.1176 +55288TIP3 H175927 5.659 4.606 13.592 1.8691 1.0820 1.2315 +55288TIP3 H275928 5.724 4.470 13.590 1.7992 1.0558 0.2240 +55289TIP3 OH275929 5.361 9.179 8.522 -0.0958 -0.0474 0.6365 +55289TIP3 H175930 5.381 9.223 8.440 0.5767 -0.2860 0.6675 +55289TIP3 H275931 5.446 9.170 8.566 -0.2034 -1.3868 0.6173 +55290TIP3 OH275932 4.316 1.384 10.449 -0.5413 0.0571 -0.3384 +55290TIP3 H175933 4.298 1.383 10.355 0.4853 -4.5307 -0.7366 +55290TIP3 H275934 4.231 1.374 10.491 -0.7327 -1.0800 -0.9844 +55291TIP3 OH275935 4.949 4.115 9.620 0.4998 0.0407 0.1638 +55291TIP3 H175936 4.898 4.091 9.542 -0.4458 -1.2848 1.1421 +55291TIP3 H275937 5.018 4.172 9.587 -0.5828 0.4665 -1.4692 +55292TIP3 OH275938 9.456 10.554 10.488 -0.1491 -0.0741 -0.2632 +55292TIP3 H175939 9.364 10.530 10.479 -0.9018 2.2009 0.5895 +55292TIP3 H275940 9.487 10.506 10.564 -0.7412 -0.5551 -0.3216 +55293TIP3 OH275941 7.113 6.255 9.604 0.6866 0.4340 -0.0461 +55293TIP3 H175942 7.060 6.324 9.643 -0.7436 -0.8254 0.3486 +55293TIP3 H275943 7.081 6.174 9.645 2.0613 -0.5121 -0.7417 +55294TIP3 OH275944 8.704 4.210 13.546 0.2843 -0.0060 0.7681 +55294TIP3 H175945 8.652 4.167 13.614 -1.6590 1.4324 0.2864 +55294TIP3 H275946 8.790 4.222 13.585 0.0729 -1.8036 1.8911 +55295TIP3 OH275947 2.284 3.394 10.803 -0.0040 0.2609 0.3626 +55295TIP3 H175948 2.365 3.345 10.791 -0.3043 -0.4510 1.1573 +55295TIP3 H275949 2.253 3.369 10.890 -0.3788 1.5582 0.6240 +55296TIP3 OH275950 0.798 2.392 12.652 0.3462 -0.3900 -0.3723 +55296TIP3 H175951 0.856 2.468 12.659 0.2358 -0.2475 -0.9648 +55296TIP3 H275952 0.710 2.427 12.669 0.0231 0.0361 -2.6610 +55297TIP3 OH275953 2.781 7.140 12.409 0.0539 0.1258 0.0390 +55297TIP3 H175954 2.837 7.077 12.454 1.6908 0.5388 -1.3280 +55297TIP3 H275955 2.710 7.157 12.470 0.8404 -1.2440 1.3929 +55298TIP3 OH275956 8.762 7.387 13.094 -0.5625 0.0276 0.0347 +55298TIP3 H175957 8.849 7.363 13.063 -0.7138 -0.3018 -0.1322 +55298TIP3 H275958 8.750 7.335 13.174 -0.3689 0.5154 0.3896 +55299TIP3 OH275959 4.969 8.061 13.765 0.3977 -0.5528 -0.0752 +55299TIP3 H175960 4.949 8.151 13.794 1.8886 -0.2321 0.0597 +55299TIP3 H275961 5.013 8.073 13.681 -0.4967 -1.2540 -0.6564 +55300TIP3 OH275962 4.788 2.138 13.299 -0.3332 0.5880 -0.2574 +55300TIP3 H175963 4.760 2.140 13.391 -1.5476 5.2399 -0.4737 +55300TIP3 H275964 4.878 2.173 13.301 -0.2158 0.3344 -0.8384 +55301TIP3 OH275965 9.567 5.683 11.088 -0.0084 0.1507 -0.2402 +55301TIP3 H175966 9.546 5.775 11.106 -0.6866 0.2469 -1.3895 +55301TIP3 H275967 9.654 5.670 11.126 0.7760 1.6962 -1.4062 +55302TIP3 OH275968 3.713 0.685 13.130 -0.4981 -0.1438 -0.1657 +55302TIP3 H175969 3.701 0.615 13.066 -0.4168 -0.3984 0.0930 +55302TIP3 H275970 3.661 0.657 13.205 1.1849 -0.9828 0.7577 +55303TIP3 OH275971 4.582 10.684 10.983 -0.5872 0.1494 -0.1803 +55303TIP3 H175972 4.642 10.724 10.920 -0.8613 1.0060 0.0847 +55303TIP3 H275973 4.612 10.594 10.991 0.6350 0.5349 -0.1046 +55304TIP3 OH275974 7.516 3.178 14.375 0.2444 -0.0811 -0.1205 +55304TIP3 H175975 7.610 3.191 14.388 0.1785 -0.3527 0.6963 +55304TIP3 H275976 7.511 3.105 14.313 0.5925 -1.0854 0.9706 +55305TIP3 OH275977 7.458 3.356 12.267 -0.4525 0.5276 0.3634 +55305TIP3 H175978 7.399 3.420 12.307 0.9235 0.7201 2.2139 +55305TIP3 H275979 7.427 3.272 12.300 -0.2099 0.5513 0.6519 +55306TIP3 OH275980 4.641 7.651 10.146 0.3506 0.2595 -0.2200 +55306TIP3 H175981 4.621 7.679 10.235 -0.3018 1.2253 -0.6465 +55306TIP3 H275982 4.724 7.694 10.126 0.9185 -0.6248 0.2011 +55307TIP3 OH275983 6.345 4.812 13.001 -0.4728 -0.2196 -0.6471 +55307TIP3 H175984 6.288 4.849 12.934 0.4418 -0.0268 -1.3506 +55307TIP3 H275985 6.302 4.831 13.084 -0.7385 1.1633 -1.0748 +55308TIP3 OH275986 7.582 2.289 13.795 0.2638 -0.6789 -0.3113 +55308TIP3 H175987 7.574 2.303 13.701 -1.0391 -0.8906 -0.2460 +55308TIP3 H275988 7.492 2.280 13.826 0.4898 1.5340 1.2851 +55309TIP3 OH275989 6.360 9.581 14.602 0.0963 -0.4196 0.1742 +55309TIP3 H175990 6.338 9.509 14.544 -0.8024 0.0197 -0.0420 +55309TIP3 H275991 6.451 9.602 14.581 0.1559 -1.0495 -0.2209 +55310TIP3 OH275992 3.454 5.080 10.557 0.4113 0.2847 0.2752 +55310TIP3 H175993 3.453 4.985 10.556 1.5527 0.0954 3.3770 +55310TIP3 H275994 3.390 5.106 10.491 -1.0508 -2.6413 0.3785 +55311TIP3 OH275995 3.239 7.646 7.920 -0.6517 0.2605 -0.2848 +55311TIP3 H175996 3.287 7.572 7.955 -0.5973 -0.3765 -1.6485 +55311TIP3 H275997 3.149 7.616 7.913 -0.8224 0.6693 0.0988 +55312TIP3 OH275998 4.285 7.805 8.447 0.0257 0.3564 -0.0334 +55312TIP3 H175999 4.378 7.809 8.423 -0.0689 -0.2144 -0.5140 +55312TIP3 H276000 4.275 7.873 8.514 1.2818 -1.0237 1.6690 +55313TIP3 OH276001 0.536 3.148 13.315 0.0980 -0.1678 0.2626 +55313TIP3 H176002 0.549 3.236 13.280 0.6545 -0.9663 -1.6415 +55313TIP3 H276003 0.624 3.111 13.321 0.0240 -0.0863 2.5690 +55314TIP3 OH276004 7.157 8.905 10.181 -0.1208 0.2165 0.6402 +55314TIP3 H176005 7.155 8.925 10.087 5.1348 -1.0106 -0.0182 +55314TIP3 H276006 7.163 8.810 10.186 -2.8454 0.0185 2.5308 +55315TIP3 OH276007 9.824 0.160 9.740 -0.8178 -0.5534 -0.1670 +55315TIP3 H176008 9.912 0.165 9.777 -0.3998 0.6111 -1.2532 +55315TIP3 H276009 9.822 0.076 9.693 0.0818 -0.1439 -0.9800 +55316TIP3 OH276010 6.162 9.579 8.277 -0.9722 -0.0707 0.0516 +55316TIP3 H176011 6.224 9.649 8.294 -0.9321 -0.5075 1.9938 +55316TIP3 H276012 6.213 9.511 8.232 -0.1817 -0.1441 1.0172 +55317TIP3 OH276013 3.490 9.320 12.849 -0.3972 0.3568 0.3207 +55317TIP3 H176014 3.456 9.264 12.779 2.8560 0.2391 -1.3630 +55317TIP3 H276015 3.533 9.259 12.910 -1.9518 0.5954 1.7160 +55318TIP3 OH276016 6.792 5.787 10.891 0.2102 -0.5990 -0.4294 +55318TIP3 H176017 6.861 5.725 10.915 -1.6185 -1.7022 2.4623 +55318TIP3 H276018 6.722 5.732 10.855 -0.0288 0.2541 -1.3150 +55319TIP3 OH276019 8.562 0.124 9.161 -0.5182 0.0152 0.0534 +55319TIP3 H176020 8.570 0.074 9.242 -0.1067 0.4767 0.2934 +55319TIP3 H276021 8.521 0.062 9.100 1.1744 -1.0746 -0.0457 +55320TIP3 OH276022 7.717 5.350 9.548 -0.0847 0.7020 -0.2171 +55320TIP3 H176023 7.726 5.427 9.604 -0.2805 1.3812 -1.0944 +55320TIP3 H276024 7.652 5.376 9.483 0.9688 0.3423 -1.4438 +55321TIP3 OH276025 4.737 5.304 12.693 0.3512 0.3494 0.8038 +55321TIP3 H176026 4.724 5.394 12.665 -0.0651 0.5318 1.5716 +55321TIP3 H276027 4.732 5.253 12.612 1.9375 1.1240 0.1654 +55322TIP3 OH276028 7.371 5.696 9.947 -0.8647 -0.1319 0.0070 +55322TIP3 H176029 7.414 5.678 10.031 -0.3982 -0.3841 -0.2808 +55322TIP3 H276030 7.284 5.728 9.971 -0.5886 0.1928 0.5978 +55323TIP3 OH276031 3.168 7.195 14.170 0.1029 -0.1382 -0.0763 +55323TIP3 H176032 3.253 7.202 14.127 1.3878 -1.6768 2.0304 +55323TIP3 H276033 3.118 7.135 14.115 0.0868 1.2240 -1.6440 +55324TIP3 OH276034 3.217 3.998 12.891 0.1087 0.6401 -0.0071 +55324TIP3 H176035 3.231 3.904 12.890 3.0104 0.9332 1.3729 +55324TIP3 H276036 3.155 4.015 12.820 -0.7935 -2.2929 -0.0388 +55325TIP3 OH276037 1.715 6.684 11.720 0.2188 -0.5670 0.0681 +55325TIP3 H176038 1.677 6.666 11.634 -2.1717 0.7350 0.7515 +55325TIP3 H276039 1.769 6.762 11.707 -1.1300 0.3912 -0.0921 +55326TIP3 OH276040 5.481 10.621 9.379 -0.8018 -0.3261 0.1875 +55326TIP3 H176041 5.452 10.565 9.451 -0.4771 0.7366 1.1805 +55326TIP3 H276042 5.431 10.591 9.303 0.4719 -2.9728 0.2881 +55327TIP3 OH276043 7.119 9.171 10.740 0.0663 0.3135 -0.2287 +55327TIP3 H176044 7.066 9.214 10.673 0.6881 -0.4601 -1.2283 +55327TIP3 H276045 7.096 9.079 10.734 -0.1458 0.2749 0.8924 +55328TIP3 OH276046 1.535 1.853 13.717 -0.2379 -0.3625 0.6091 +55328TIP3 H176047 1.590 1.814 13.785 -1.8330 -1.3388 1.3891 +55328TIP3 H276048 1.503 1.779 13.666 0.4863 0.3208 -0.9134 +55329TIP3 OH276049 4.479 4.824 12.611 0.0788 0.3621 -0.0697 +55329TIP3 H176050 4.389 4.855 12.621 -0.0640 0.2696 -0.9549 +55329TIP3 H276051 4.530 4.874 12.675 -0.6946 -0.0106 0.8452 +55330TIP3 OH276052 4.512 5.789 10.129 0.2899 0.0015 -0.6840 +55330TIP3 H176053 4.558 5.779 10.046 0.9469 0.3067 -0.3649 +55330TIP3 H276054 4.472 5.704 10.145 1.2027 -0.4382 -0.6959 +55331TIP3 OH276055 9.992 9.395 13.545 0.3664 0.0732 0.2241 +55331TIP3 H176056 9.959 9.475 13.587 1.3244 2.3336 -2.9194 +55331TIP3 H276057 9.921 9.366 13.489 0.6718 -0.2250 -0.0125 +55332TIP3 OH276058 8.063 10.811 13.955 0.3619 -0.1664 -0.1151 +55332TIP3 H176059 8.009 10.769 13.888 -0.4150 2.4110 -1.2048 +55332TIP3 H276060 8.149 10.820 13.913 0.6270 -0.9076 0.2464 +55333TIP3 OH276061 8.837 8.222 9.139 -0.0366 0.2229 0.1447 +55333TIP3 H176062 8.824 8.183 9.053 -0.3610 -1.5907 0.9683 +55333TIP3 H276063 8.923 8.192 9.167 -1.0110 -1.4906 1.5302 +55334TIP3 OH276064 2.165 1.077 13.824 -0.5497 -0.0048 -0.1207 +55334TIP3 H176065 2.127 1.068 13.911 -2.1137 0.1032 -0.7539 +55334TIP3 H276066 2.138 1.165 13.795 0.3502 0.1432 -0.5268 +55335TIP3 OH276067 5.446 1.243 11.025 -0.5361 -0.5477 -0.5535 +55335TIP3 H176068 5.532 1.267 11.059 1.0743 -3.6283 -2.0132 +55335TIP3 H276069 5.386 1.254 11.099 1.6801 -1.2535 1.4597 +55336TIP3 OH276070 0.706 4.708 9.611 -0.8784 -0.2328 0.5877 +55336TIP3 H176071 0.749 4.770 9.552 -0.5724 -0.9789 -0.0015 +55336TIP3 H276072 0.724 4.741 9.699 2.2111 -1.2719 0.4686 +55337TIP3 OH276073 4.274 3.212 10.360 -0.0154 -0.0082 0.8499 +55337TIP3 H176074 4.332 3.271 10.313 -2.9210 3.4169 1.1433 +55337TIP3 H276075 4.312 3.206 10.448 1.2318 -0.0525 0.3336 +55338TIP3 OH276076 0.115 1.177 10.276 0.1760 -0.1518 0.2203 +55338TIP3 H176077 0.130 1.143 10.364 0.0044 2.7268 1.4973 +55338TIP3 H276078 0.041 1.126 10.243 -0.4837 -0.5863 2.2186 +55339TIP3 OH276079 5.909 0.205 14.349 0.6006 0.0681 0.5067 +55339TIP3 H176080 5.910 0.178 14.257 -2.2717 -1.2158 0.7675 +55339TIP3 H276081 5.832 0.260 14.357 0.9100 0.3105 2.1377 +55340TIP3 OH276082 3.570 6.161 9.789 -0.0347 0.0691 -0.2206 +55340TIP3 H176083 3.561 6.066 9.777 -0.1675 0.0432 0.0508 +55340TIP3 H276084 3.530 6.177 9.875 0.2660 0.3283 -0.1295 +55341TIP3 OH276085 1.340 7.293 13.649 0.6769 0.0495 0.0741 +55341TIP3 H176086 1.335 7.226 13.717 0.3589 0.0104 0.0148 +55341TIP3 H276087 1.249 7.309 13.624 0.8096 -0.1990 -0.6007 +55342TIP3 OH276088 1.495 2.114 9.024 -0.0977 0.1601 -0.1708 +55342TIP3 H176089 1.469 2.147 8.938 -0.6786 -0.8952 -0.4111 +55342TIP3 H276090 1.415 2.075 9.061 0.7002 -1.6070 -0.2059 +55343TIP3 OH276091 11.339 3.548 14.310 -0.2639 0.0427 -0.2670 +55343TIP3 H176092 11.371 3.511 14.393 -0.6858 2.0536 0.8595 +55343TIP3 H276093 11.356 3.480 14.245 -0.7353 -1.9610 1.6084 +55344TIP3 OH276094 0.087 5.412 14.424 -0.4834 0.1622 0.0649 +55344TIP3 H176095 0.082 5.502 14.456 1.2020 0.2767 0.1297 +55344TIP3 H276096 -0.000 5.393 14.391 -1.3172 1.2497 1.5317 +55345TIP3 OH276097 2.726 7.469 10.348 0.4670 0.2083 -1.0998 +55345TIP3 H176098 2.816 7.493 10.325 0.8724 1.1100 1.2186 +55345TIP3 H276099 2.688 7.548 10.386 -0.7598 -0.6587 -0.4550 +55346TIP3 OH276100 3.520 2.437 13.980 0.1659 0.0347 0.0016 +55346TIP3 H176101 3.485 2.422 13.892 1.0584 -0.3192 -0.3083 +55346TIP3 H276102 3.604 2.390 13.981 0.3171 0.2955 0.9398 +55347TIP3 OH276103 7.983 10.942 13.159 0.1291 -0.4256 -0.2700 +55347TIP3 H176104 7.891 10.957 13.133 -0.1096 2.4382 1.7132 +55347TIP3 H276105 8.023 10.900 13.083 -2.3194 0.2654 -2.0594 +55348TIP3 OH276106 8.574 6.463 9.353 0.7664 0.0489 -0.4574 +55348TIP3 H176107 8.568 6.548 9.308 -0.0253 0.5054 0.4725 +55348TIP3 H276108 8.614 6.405 9.288 -3.1903 -0.1682 -3.0334 +55349TIP3 OH276109 7.688 11.479 14.166 -0.0666 -0.3806 0.0008 +55349TIP3 H176110 7.706 11.513 14.078 0.3779 0.0930 0.2680 +55349TIP3 H276111 7.727 11.392 14.166 4.1254 1.2384 1.1371 +55350TIP3 OH276112 3.027 1.949 7.873 0.2233 -0.2498 -0.1137 +55350TIP3 H176113 3.073 1.973 7.793 -0.9050 -0.8665 -0.9595 +55350TIP3 H276114 2.953 1.896 7.844 0.2262 -1.1305 1.3903 +55351TIP3 OH276115 7.842 6.959 9.317 0.6205 0.1925 0.5966 +55351TIP3 H176116 7.827 6.905 9.395 -3.7744 0.8660 0.4913 +55351TIP3 H276117 7.817 6.903 9.244 -1.5235 1.4263 0.2937 +55352TIP3 OH276118 11.098 8.874 11.051 0.4222 0.1911 -0.1703 +55352TIP3 H176119 11.139 8.881 10.965 -1.6414 -0.3929 -1.2697 +55352TIP3 H276120 11.140 8.943 11.103 2.4407 -0.1035 -1.2858 +55353TIP3 OH276121 3.531 0.901 8.061 -0.5529 -0.1691 0.5281 +55353TIP3 H176122 3.457 0.936 8.111 -1.2383 0.2870 -0.7612 +55353TIP3 H276123 3.584 0.977 8.039 -0.8835 -0.2099 -0.4294 +55354TIP3 OH276124 7.896 2.431 9.891 -0.0774 -0.3002 -0.1933 +55354TIP3 H176125 7.899 2.524 9.867 0.2502 -0.7343 -1.9319 +55354TIP3 H276126 7.956 2.389 9.830 -0.3125 -1.6841 0.5021 +55355TIP3 OH276127 7.633 8.896 12.084 0.2845 0.2133 0.9881 +55355TIP3 H176128 7.579 8.917 12.008 1.1292 -2.0432 -0.3346 +55355TIP3 H276129 7.577 8.842 12.139 -0.2716 1.7136 1.9681 +55356TIP3 OH276130 8.598 3.479 14.634 -0.8507 -0.1330 0.5162 +55356TIP3 H176131 8.537 3.416 14.597 -0.8574 -0.5761 1.2709 +55356TIP3 H276132 8.603 3.457 14.727 0.1407 0.1545 0.5508 +55357TIP3 OH276133 6.212 1.965 8.185 -0.5917 -0.6234 0.2952 +55357TIP3 H176134 6.274 1.900 8.152 0.5403 0.4084 0.3022 +55357TIP3 H276135 6.133 1.915 8.207 -0.5269 -1.6944 -1.6637 +55358TIP3 OH276136 3.916 4.576 9.134 0.4763 -0.2138 0.1713 +55358TIP3 H176137 3.954 4.660 9.160 0.5229 0.2003 -1.1553 +55358TIP3 H276138 3.982 4.511 9.157 0.5383 0.1309 0.9960 +55359TIP3 OH276139 1.719 5.295 11.648 -0.4627 -0.4839 -0.2793 +55359TIP3 H176140 1.728 5.360 11.578 -0.3563 -0.6039 -0.3783 +55359TIP3 H276141 1.799 5.242 11.641 -1.3198 -1.7087 -1.3264 +55360TIP3 OH276142 1.071 8.504 10.677 0.0737 -0.1533 -0.2536 +55360TIP3 H176143 0.989 8.502 10.727 0.0356 -0.8829 -0.3256 +55360TIP3 H276144 1.137 8.532 10.740 -0.3534 1.2726 -0.3976 +55361TIP3 OH276145 7.134 10.706 8.367 -0.7246 -0.0600 -0.2950 +55361TIP3 H176146 7.214 10.754 8.345 0.0784 -0.5295 1.4315 +55361TIP3 H276147 7.075 10.772 8.402 -0.0284 -0.0994 1.0347 +55362TIP3 OH276148 5.035 3.664 11.608 0.0301 -0.4364 0.8946 +55362TIP3 H176149 5.055 3.730 11.542 1.6011 1.6497 3.2524 +55362TIP3 H276150 5.105 3.599 11.599 1.7979 1.1770 2.0182 +55363TIP3 OH276151 0.394 3.238 9.682 0.3274 0.5203 0.0256 +55363TIP3 H176152 0.310 3.274 9.653 -0.2846 -1.5610 -0.9181 +55363TIP3 H276153 0.460 3.290 9.636 -0.5376 0.0703 -1.7672 +55364TIP3 OH276154 4.922 7.038 12.873 0.2309 0.8558 -0.1120 +55364TIP3 H176155 4.959 7.113 12.826 2.7401 0.0981 0.4606 +55364TIP3 H276156 4.998 6.982 12.891 -1.3258 -1.0746 0.8354 +55365TIP3 OH276157 5.680 5.469 10.924 -0.2584 0.1780 0.5005 +55365TIP3 H176158 5.596 5.474 10.970 -1.5430 -1.5757 -1.5117 +55365TIP3 H276159 5.659 5.434 10.838 2.6791 -1.3807 0.2869 +55366TIP3 OH276160 8.166 9.133 8.548 -0.2017 -0.2107 0.0343 +55366TIP3 H176161 8.114 9.078 8.489 -0.0778 -0.2515 -0.0357 +55366TIP3 H276162 8.248 9.086 8.560 0.9027 1.0622 -1.9287 +55367TIP3 OH276163 4.625 11.310 10.798 -0.1671 0.0896 -0.3646 +55367TIP3 H176164 4.621 11.258 10.879 -0.2300 -2.2233 -1.7584 +55367TIP3 H276165 4.609 11.400 10.827 1.2108 -0.4217 2.3589 +55368TIP3 OH276166 6.810 8.675 11.064 -0.7375 0.5031 -0.3215 +55368TIP3 H176167 6.892 8.718 11.039 -0.0939 -0.1099 0.6771 +55368TIP3 H276168 6.792 8.614 10.993 -0.3823 0.7126 -0.5934 +55369TIP3 OH276169 7.841 8.188 8.055 -0.1034 -0.0844 -0.0935 +55369TIP3 H176170 7.831 8.281 8.076 -0.6459 -0.0993 -0.2799 +55369TIP3 H276171 7.935 8.172 8.064 -0.3205 -0.2541 3.0063 +55370TIP3 OH276172 7.382 7.961 12.157 -0.3484 0.2528 -0.6118 +55370TIP3 H176173 7.405 8.054 12.159 0.3748 0.0732 0.9238 +55370TIP3 H276174 7.461 7.917 12.127 -0.2881 0.0396 -0.1468 +55371TIP3 OH276175 7.584 3.170 8.972 -0.0852 0.0704 0.1310 +55371TIP3 H176176 7.666 3.133 9.003 0.2187 0.5335 -0.1024 +55371TIP3 H276177 7.516 3.111 9.006 0.1352 1.0862 2.5488 +55372TIP3 OH276178 1.971 10.836 11.043 -0.1840 -0.7332 0.3977 +55372TIP3 H176179 1.953 10.742 11.041 -0.9616 -0.5815 -0.2263 +55372TIP3 H276180 2.029 10.851 10.968 0.1247 -0.7473 0.6312 +55373TIP3 OH276181 8.943 2.966 8.024 0.7608 -0.8285 -0.2473 +55373TIP3 H176182 8.991 2.884 8.030 0.9441 -0.7782 -1.0099 +55373TIP3 H276183 8.888 2.957 7.946 0.9447 -0.1422 -0.4620 +55374TIP3 OH276184 11.521 10.587 13.175 -0.4319 0.8952 0.1591 +55374TIP3 H176185 11.556 10.540 13.099 -0.6650 -0.6442 0.9561 +55374TIP3 H276186 11.437 10.622 13.145 0.0916 1.4928 -0.6765 +55375TIP3 OH276187 9.992 10.795 12.872 0.1253 0.3961 -0.0629 +55375TIP3 H176188 10.082 10.781 12.901 0.1350 -1.6399 -0.9318 +55375TIP3 H276189 9.942 10.725 12.914 -0.8438 0.8252 -0.4784 +55376TIP3 OH276190 7.379 4.962 11.368 -0.4256 0.1191 0.1668 +55376TIP3 H176191 7.330 5.035 11.406 -1.7280 -1.2239 1.2015 +55376TIP3 H276192 7.454 5.003 11.326 -0.0945 1.9072 2.3022 +55377TIP3 OH276193 7.617 9.769 11.595 0.0834 -0.3747 0.0548 +55377TIP3 H176194 7.585 9.858 11.581 1.9468 0.2153 -0.7685 +55377TIP3 H276195 7.618 9.730 11.508 0.4872 -0.7628 0.2267 +55378TIP3 OH276196 1.087 0.227 9.932 0.1906 0.2297 -0.1761 +55378TIP3 H176197 1.175 0.205 9.902 -0.0283 0.0050 -0.6609 +55378TIP3 H276198 1.096 0.314 9.971 0.5108 0.4599 -0.7514 +55379TIP3 OH276199 2.467 4.674 9.430 0.1653 0.0992 -0.2312 +55379TIP3 H176200 2.497 4.641 9.515 3.3852 1.8106 -0.5341 +55379TIP3 H276201 2.393 4.617 9.407 -0.6758 -0.5993 3.5219 +55380TIP3 OH276202 4.470 7.325 10.472 -0.4247 0.1268 0.0981 +55380TIP3 H176203 4.481 7.283 10.558 0.7644 0.8823 0.3356 +55380TIP3 H276204 4.449 7.253 10.413 -0.4938 -0.5127 0.8886 +55381TIP3 OH276205 3.465 6.548 14.349 0.0141 -0.1813 0.3159 +55381TIP3 H176206 3.497 6.474 14.296 -1.5859 0.4036 -1.5834 +55381TIP3 H276207 3.532 6.560 14.416 2.7384 -0.3407 -2.1706 +55382TIP3 OH276208 6.966 11.543 15.143 -0.0734 0.3010 0.1767 +55382TIP3 H176209 6.949 11.626 15.098 -0.0750 -1.2715 -2.9991 +55382TIP3 H276210 6.882 11.517 15.179 0.3624 2.6436 3.2286 +55383TIP3 OH276211 0.323 3.430 7.186 -0.2829 -0.6206 0.6204 +55383TIP3 H176212 0.296 3.341 7.164 -0.4594 -0.1582 -1.1121 +55383TIP3 H276213 0.242 3.481 7.187 -0.2251 -0.5038 1.9276 +55384TIP3 OH276214 6.507 11.489 12.342 0.1645 -0.6581 -0.2124 +55384TIP3 H176215 6.450 11.549 12.389 1.0160 -1.7511 2.3543 +55384TIP3 H276216 6.481 11.499 12.250 -1.2664 1.8973 0.3617 +55385TIP3 OH276217 8.330 4.508 10.665 -0.4335 0.1661 -0.3905 +55385TIP3 H176218 8.247 4.506 10.712 0.4595 2.2788 1.4373 +55385TIP3 H276219 8.392 4.467 10.725 0.3871 1.3084 -0.4293 +55386TIP3 OH276220 8.393 11.422 13.789 -0.1683 -0.0957 -0.2390 +55386TIP3 H176221 8.393 11.354 13.721 0.0241 -2.0620 1.6068 +55386TIP3 H276222 8.304 11.421 13.824 -0.5315 1.5700 -1.0105 +55387TIP3 OH276223 5.014 1.345 10.294 0.3720 -0.8971 -0.3137 +55387TIP3 H176224 5.017 1.419 10.354 -0.9584 -1.2217 0.1933 +55387TIP3 H276225 4.969 1.379 10.216 -0.4412 -1.2128 0.0079 +55388TIP3 OH276226 10.159 7.120 12.762 0.0307 -0.1568 0.4488 +55388TIP3 H176227 10.085 7.073 12.725 1.5250 -2.0550 -0.3457 +55388TIP3 H276228 10.167 7.087 12.852 -0.2045 0.2184 0.6109 +55389TIP3 OH276229 9.893 7.804 7.675 0.4018 0.0133 0.0436 +55389TIP3 H176230 9.852 7.850 7.748 0.2013 0.5650 -0.4076 +55389TIP3 H276231 9.987 7.815 7.689 0.3576 0.4661 0.0014 +55390TIP3 OH276232 0.905 9.565 14.226 -0.9971 0.1464 -0.0590 +55390TIP3 H176233 0.964 9.638 14.206 0.7952 -0.3050 2.9724 +55390TIP3 H276234 0.929 9.497 14.164 0.8415 0.4213 0.2967 +55391TIP3 OH276235 2.848 10.933 9.735 0.3604 -0.3154 0.4635 +55391TIP3 H176236 2.848 10.947 9.641 -0.0152 1.4614 0.6985 +55391TIP3 H276237 2.777 10.988 9.768 0.7634 -0.5695 1.8308 +55392TIP3 OH276238 6.226 6.186 12.948 0.3389 0.8938 -0.5370 +55392TIP3 H176239 6.208 6.208 12.857 -0.6403 -2.3299 -1.2897 +55392TIP3 H276240 6.319 6.166 12.951 -0.0239 -1.1647 -1.4674 +55393TIP3 OH276241 6.663 7.462 9.267 0.3972 -0.1774 -0.5725 +55393TIP3 H176242 6.720 7.395 9.230 0.1738 -0.2028 -0.8755 +55393TIP3 H276243 6.722 7.523 9.310 0.5489 -1.0710 0.5389 +55394TIP3 OH276244 2.157 6.230 9.068 0.7118 0.1773 0.2828 +55394TIP3 H176245 2.223 6.165 9.091 -0.3083 -0.0456 2.8563 +55394TIP3 H276246 2.207 6.302 9.030 2.5366 0.0784 2.2960 +55395TIP3 OH276247 9.149 9.195 12.379 0.0597 0.3635 0.0915 +55395TIP3 H176248 9.242 9.188 12.358 0.8972 3.0121 2.3472 +55395TIP3 H276249 9.127 9.111 12.418 2.5678 0.8763 2.9595 +55396TIP3 OH276250 0.906 8.770 11.387 0.0704 0.4145 -0.0456 +55396TIP3 H176251 0.861 8.700 11.340 0.0535 0.3891 0.0080 +55396TIP3 H276252 0.877 8.850 11.344 0.5405 0.3557 -0.4892 +55397TIP3 OH276253 9.152 1.872 13.901 0.2949 0.0873 -0.0837 +55397TIP3 H176254 9.193 1.802 13.953 1.2074 -0.6439 -1.7079 +55397TIP3 H276255 9.060 1.848 13.896 0.7921 -1.7369 -1.6401 +55398TIP3 OH276256 7.155 2.466 9.962 0.0283 -0.0705 0.5272 +55398TIP3 H176257 7.136 2.466 9.868 1.9722 -0.8058 0.0912 +55398TIP3 H276258 7.210 2.389 9.975 -1.8216 -1.1647 2.6650 +55399TIP3 OH276259 5.778 2.555 12.981 0.8951 0.4407 -0.4611 +55399TIP3 H176260 5.700 2.605 13.004 -0.8234 -2.0760 -0.5382 +55399TIP3 H276261 5.789 2.569 12.887 -1.1460 -1.3211 -1.0291 +55400TIP3 OH276262 5.800 2.590 14.871 -0.4993 -0.1717 0.0103 +55400TIP3 H176263 5.793 2.626 14.960 0.4221 0.9172 -0.3438 +55400TIP3 H276264 5.723 2.624 14.826 -0.7614 -0.4049 0.2736 +55401TIP3 OH276265 7.474 9.148 12.779 -0.2539 -0.7806 0.2035 +55401TIP3 H176266 7.486 9.199 12.860 -1.6618 -0.8292 0.4687 +55401TIP3 H276267 7.529 9.192 12.715 0.7601 -0.6322 1.1389 +55402TIP3 OH276268 0.704 4.528 7.594 0.3135 0.4125 0.4371 +55402TIP3 H176269 0.631 4.561 7.647 -0.0374 1.1201 -0.4525 +55402TIP3 H276270 0.703 4.583 7.515 0.5224 -0.9102 -0.5258 +55403TIP3 OH276271 0.219 10.611 12.049 -0.2930 0.4577 0.0783 +55403TIP3 H176272 0.211 10.672 11.976 1.8636 -1.6677 -2.1178 +55403TIP3 H276273 0.311 10.585 12.049 -0.8755 -1.9450 1.5823 +55404TIP3 OH276274 11.477 9.050 11.156 0.3209 -0.5942 -0.1785 +55404TIP3 H176275 11.385 9.073 11.141 0.6427 3.0416 2.3314 +55404TIP3 H276276 11.477 9.004 11.240 0.8781 0.7788 0.6034 +55405TIP3 OH276277 3.505 9.564 12.756 -0.6231 -0.2009 0.1068 +55405TIP3 H176278 3.517 9.474 12.787 -1.0769 -0.3593 -0.1573 +55405TIP3 H276279 3.412 9.569 12.733 -0.8195 0.6257 1.0149 +55406TIP3 OH276280 6.487 6.203 10.977 -0.0021 0.6944 -0.9056 +55406TIP3 H176281 6.562 6.148 11.000 -0.2766 0.1712 -1.2441 +55406TIP3 H276282 6.476 6.261 11.052 0.8348 0.8846 -0.9161 +55407TIP3 OH276283 5.939 8.099 8.534 -0.3456 0.0571 0.6849 +55407TIP3 H176284 6.004 8.157 8.573 -0.3803 1.2909 -0.9949 +55407TIP3 H276285 5.855 8.142 8.552 -0.4142 0.2542 -0.0681 +55408TIP3 OH276286 1.843 3.134 15.052 -0.7355 -0.0235 0.1022 +55408TIP3 H176287 1.863 3.071 15.121 1.1829 0.6516 0.2313 +55408TIP3 H276288 1.821 3.215 15.099 1.1669 0.6114 -0.0025 +55409TIP3 OH276289 4.450 3.279 13.855 -0.2481 0.1652 0.2553 +55409TIP3 H176290 4.436 3.253 13.764 0.3440 -0.2839 0.2868 +55409TIP3 H276291 4.418 3.205 13.907 0.0541 0.1240 0.3870 +55410TIP3 OH276292 0.574 8.751 11.497 -0.0034 -0.1730 0.3307 +55410TIP3 H176293 0.627 8.777 11.572 2.3600 -3.0232 -0.1568 +55410TIP3 H276294 0.558 8.657 11.510 -1.7117 -0.2106 -1.5159 +55411TIP3 OH276295 6.418 10.620 11.120 -0.3033 -0.3812 0.6728 +55411TIP3 H176296 6.357 10.673 11.068 0.3404 0.4971 0.7881 +55411TIP3 H276297 6.384 10.531 11.113 -0.3641 -0.2576 -1.0587 +55412TIP3 OH276298 3.545 4.282 14.346 -0.3815 -0.7758 -0.1927 +55412TIP3 H176299 3.613 4.247 14.287 -0.6535 -2.3791 0.3964 +55412TIP3 H276300 3.509 4.205 14.389 0.7653 0.3705 3.1675 +55413TIP3 OH276301 8.241 6.969 8.576 -0.1897 0.6070 0.0806 +55413TIP3 H176302 8.264 7.024 8.652 0.7565 1.2019 -0.6153 +55413TIP3 H276303 8.152 6.939 8.595 0.0115 0.7742 1.4087 +55414TIP3 OH276304 3.995 1.042 11.523 -0.0643 -0.0925 -0.3730 +55414TIP3 H176305 3.916 1.095 11.529 -0.2594 -0.5184 1.1460 +55414TIP3 H276306 3.983 0.973 11.588 1.0195 -0.8963 -0.9878 +55415TIP3 OH276307 8.279 1.768 10.676 -0.0070 -0.0464 0.2637 +55415TIP3 H176308 8.343 1.764 10.605 -0.8173 0.9006 -0.5399 +55415TIP3 H276309 8.313 1.835 10.736 -0.3780 0.6724 -0.3138 +55416TIP3 OH276310 3.207 5.599 15.087 0.4325 0.4563 -0.1508 +55416TIP3 H176311 3.114 5.582 15.078 0.4561 0.2114 0.0359 +55416TIP3 H276312 3.212 5.680 15.137 0.3186 0.6114 -0.3941 +55417TIP3 OH276313 9.184 8.115 8.289 -0.2468 0.5194 -0.2704 +55417TIP3 H176314 9.210 8.060 8.214 -0.1523 -0.0762 0.1885 +55417TIP3 H276315 9.105 8.072 8.323 0.4131 0.0670 0.7214 +55418TIP3 OH276316 10.551 7.079 13.360 0.4456 0.1092 0.4639 +55418TIP3 H176317 10.468 7.062 13.405 0.8503 0.3607 1.3405 +55418TIP3 H276318 10.533 7.063 13.268 -0.8834 1.2402 0.4988 +55419TIP3 OH276319 9.706 11.468 7.975 0.8191 0.1095 0.6880 +55419TIP3 H176320 9.653 11.513 8.041 -0.1304 -1.0826 0.7704 +55419TIP3 H276321 9.689 11.375 7.989 0.2229 -0.1798 -1.4875 +55420TIP3 OH276322 6.038 8.130 9.002 -0.0708 -0.5045 0.1522 +55420TIP3 H176323 5.966 8.069 8.987 -0.7362 0.7812 -2.5932 +55420TIP3 H276324 6.084 8.095 9.078 -2.9226 -1.9850 1.3596 +55421TIP3 OH276325 6.881 4.353 9.170 -0.6099 -0.2909 0.0926 +55421TIP3 H176326 6.796 4.395 9.166 0.1561 1.2494 -1.9264 +55421TIP3 H276327 6.886 4.300 9.090 -0.4177 -2.0058 1.1738 +55422TIP3 OH276328 4.256 0.986 8.128 -0.1425 -0.4672 -0.4928 +55422TIP3 H176329 4.235 1.076 8.152 -0.1123 -0.0099 -2.0482 +55422TIP3 H276330 4.226 0.978 8.037 0.9602 -1.6379 -0.7917 +55423TIP3 OH276331 0.735 8.737 12.006 0.6740 -0.0294 0.0795 +55423TIP3 H176332 0.684 8.786 12.070 -2.3960 -0.9705 -1.4404 +55423TIP3 H276333 0.789 8.678 12.059 -1.9063 -0.9495 1.9147 +55424TIP3 OH276334 4.636 8.948 9.988 0.6283 -0.0651 -0.3575 +55424TIP3 H176335 4.655 9.023 9.932 0.5316 -0.9928 -1.6783 +55424TIP3 H276336 4.646 8.872 9.931 0.8603 -1.0843 0.9781 +55425TIP3 OH276337 4.355 9.237 11.254 -0.5661 -0.0783 0.5912 +55425TIP3 H176338 4.406 9.284 11.188 0.3435 1.6367 2.3870 +55425TIP3 H276339 4.411 9.164 11.280 -0.5357 -0.2259 0.1168 +55426TIP3 OH276340 10.343 6.357 13.024 -0.1948 -0.3003 0.1365 +55426TIP3 H176341 10.272 6.411 12.990 -0.2034 -0.8167 -0.6873 +55426TIP3 H276342 10.317 6.267 13.005 0.1818 -0.5640 0.8000 +55427TIP3 OH276343 2.935 5.387 9.939 -0.2131 0.3641 0.3605 +55427TIP3 H176344 2.840 5.384 9.928 -0.0623 -0.1542 -0.9015 +55427TIP3 H276345 2.959 5.299 9.968 0.1364 -0.2768 -1.7300 +55428TIP3 OH276346 4.281 9.799 15.068 -0.0410 -0.6869 -0.0404 +55428TIP3 H176347 4.210 9.855 15.098 0.7339 0.7009 -0.6762 +55428TIP3 H276348 4.361 9.847 15.090 0.7081 -2.1352 0.5220 +55429TIP3 OH276349 8.126 2.162 9.557 0.2127 0.2968 0.1103 +55429TIP3 H176350 8.161 2.083 9.516 0.0050 -0.7481 1.8226 +55429TIP3 H276351 8.034 2.166 9.529 0.1350 -0.2704 0.2757 +55430TIP3 OH276352 7.697 6.194 10.942 0.1724 0.0810 -0.2100 +55430TIP3 H176353 7.652 6.110 10.929 3.5213 -2.0468 0.5153 +55430TIP3 H276354 7.736 6.187 11.029 -0.2393 2.9031 0.3024 +55431TIP3 OH276355 7.625 6.768 13.318 -0.1312 0.5506 0.4661 +55431TIP3 H176356 7.606 6.674 13.322 -2.0329 0.8691 -0.1168 +55431TIP3 H276357 7.562 6.808 13.378 0.8480 1.4596 0.9274 +55432TIP3 OH276358 4.918 8.034 11.582 0.1597 -0.6821 0.0143 +55432TIP3 H176359 4.955 8.026 11.670 -2.1543 -1.9166 0.9761 +55432TIP3 H276360 4.832 8.074 11.596 -0.0584 -0.4344 -1.7807 +55433TIP3 OH276361 9.781 8.004 13.715 -0.0740 0.6651 -0.3708 +55433TIP3 H176362 9.782 8.052 13.631 -0.3132 -0.3797 -0.9876 +55433TIP3 H276363 9.715 8.049 13.767 -0.5514 0.7969 -1.0692 +55434TIP3 OH276364 3.863 11.264 9.753 -0.2059 -0.0607 -0.3609 +55434TIP3 H176365 3.891 11.189 9.807 -0.1050 0.7275 0.7154 +55434TIP3 H276366 3.917 11.337 9.784 -0.2635 0.4538 -1.4421 +55435TIP3 OH276367 6.143 11.041 9.536 0.1472 0.0351 0.0678 +55435TIP3 H176368 6.114 10.957 9.572 1.6772 0.0701 1.5034 +55435TIP3 H276369 6.121 11.105 9.604 3.8956 -0.0104 1.5673 +55436TIP3 OH276370 1.703 5.557 14.657 0.0500 0.0674 -0.7184 +55436TIP3 H176371 1.784 5.556 14.606 0.1527 1.3152 -0.6151 +55436TIP3 H276372 1.726 5.510 14.738 1.1004 1.5210 -0.1186 +55437TIP3 OH276373 6.951 3.096 13.730 0.1131 0.6913 0.7559 +55437TIP3 H176374 7.045 3.101 13.713 0.3114 -0.6670 1.2719 +55437TIP3 H276375 6.911 3.101 13.643 0.6389 1.4939 0.5492 +55438TIP3 OH276376 6.896 9.667 9.283 0.1518 -0.1264 0.2700 +55438TIP3 H176377 6.830 9.707 9.340 0.4512 0.8000 -0.0226 +55438TIP3 H276378 6.961 9.630 9.343 0.6129 1.0924 0.5391 +55439TIP3 OH276379 8.804 5.299 13.144 -0.3803 0.4251 0.2799 +55439TIP3 H176380 8.718 5.260 13.159 -0.1585 0.1408 0.8413 +55439TIP3 H276381 8.852 5.284 13.226 -0.1118 1.4106 0.3157 +55440TIP3 OH276382 11.588 4.681 13.736 -0.7221 -0.8801 0.1492 +55440TIP3 H176383 11.589 4.622 13.812 1.6354 -0.0337 0.8927 +55440TIP3 H276384 11.534 4.755 13.763 -0.6835 -1.0336 0.6524 +55441TIP3 OH276385 7.603 5.305 12.338 -0.8703 0.4493 -0.1130 +55441TIP3 H176386 7.562 5.325 12.254 -0.3971 1.9197 -0.0109 +55441TIP3 H276387 7.674 5.369 12.347 -1.9737 1.4560 2.1813 +55442TIP3 OH276388 4.651 5.188 12.926 0.0783 0.5990 -0.3178 +55442TIP3 H176389 4.560 5.220 12.927 -0.5460 -1.0452 -0.7216 +55442TIP3 H276390 4.691 5.234 12.853 -0.5228 1.0805 -0.3624 +55443TIP3 OH276391 6.242 8.201 14.505 -0.3038 -0.5750 0.3622 +55443TIP3 H176392 6.169 8.154 14.465 0.2444 -0.9592 -0.2201 +55443TIP3 H276393 6.320 8.156 14.471 0.2610 0.9888 -0.5158 +55444TIP3 OH276394 4.716 6.461 14.253 -0.3399 0.3522 -0.2008 +55444TIP3 H176395 4.786 6.518 14.285 1.2954 -1.2807 -0.7174 +55444TIP3 H276396 4.761 6.388 14.211 -2.3706 -0.2336 -1.5315 +55445TIP3 OH276397 4.580 3.124 10.982 -0.3109 -0.5787 -0.2152 +55445TIP3 H176398 4.488 3.112 11.006 -0.2035 -2.6661 -0.6512 +55445TIP3 H276399 4.580 3.201 10.926 -1.7238 -0.2732 0.1469 +55446TIP3 OH276400 5.364 2.868 14.706 0.6234 0.3110 -0.1300 +55446TIP3 H176401 5.421 2.795 14.730 -1.9210 -1.7942 -0.0480 +55446TIP3 H276402 5.310 2.834 14.634 -1.1742 1.7987 0.4285 +55447TIP3 OH276403 5.762 4.024 12.028 -0.2177 -0.0406 0.1771 +55447TIP3 H176404 5.815 3.999 12.104 -0.2184 1.7853 0.8289 +55447TIP3 H276405 5.735 4.114 12.046 -2.4927 -0.4664 -0.7353 +55448TIP3 OH276406 9.020 5.626 10.090 0.2066 -0.1506 -0.0557 +55448TIP3 H176407 8.975 5.615 10.005 0.8983 -0.9493 -0.3312 +55448TIP3 H276408 9.108 5.655 10.067 1.5233 -3.5724 0.1213 +55449TIP3 OH276409 7.318 7.039 10.337 -0.6624 0.1530 0.0851 +55449TIP3 H176410 7.245 7.079 10.382 -2.9885 -3.0112 -0.5085 +55449TIP3 H276411 7.378 7.012 10.408 0.0836 2.7948 0.5677 +55450TIP3 OH276412 6.992 10.432 8.913 -0.3337 0.3074 -0.0926 +55450TIP3 H176413 7.071 10.475 8.881 -0.4845 0.7103 0.0656 +55450TIP3 H276414 6.920 10.485 8.879 -0.5316 0.0681 -0.0563 +55451TIP3 OH276415 7.092 4.063 9.853 0.2491 -0.3499 0.0980 +55451TIP3 H176416 7.021 4.005 9.881 -0.5370 1.0035 1.0864 +55451TIP3 H276417 7.086 4.064 9.757 -1.3964 0.0720 0.1693 +55452TIP3 OH276418 8.767 11.015 13.286 0.8675 0.3705 0.2406 +55452TIP3 H176419 8.739 11.103 13.261 0.2287 0.8692 2.4643 +55452TIP3 H276420 8.748 11.010 13.380 0.4204 -2.3238 0.0894 +55453TIP3 OH276421 8.853 4.693 9.520 -0.0695 0.0461 -0.1198 +55453TIP3 H176422 8.831 4.643 9.598 -1.0766 -0.9557 -1.0145 +55453TIP3 H276423 8.806 4.776 9.530 -0.7542 -0.3522 0.0181 +55454TIP3 OH276424 0.736 9.880 8.910 -0.4947 -0.1053 -0.4596 +55454TIP3 H176425 0.709 9.795 8.873 -1.6526 0.2944 -0.5940 +55454TIP3 H276426 0.797 9.858 8.979 -2.4865 -1.2353 1.0543 +55455TIP3 OH276427 3.665 10.731 11.636 -0.1015 0.4340 0.0247 +55455TIP3 H176428 3.631 10.817 11.660 -1.2460 -0.1321 0.5199 +55455TIP3 H276429 3.728 10.710 11.706 -1.7482 -0.2250 1.3750 +55456TIP3 OH276430 5.258 1.972 11.292 0.0161 0.5555 0.3431 +55456TIP3 H176431 5.325 1.923 11.339 0.6722 1.1402 0.0272 +55456TIP3 H276432 5.188 1.984 11.356 -0.2757 -0.9889 0.3632 +55457TIP3 OH276433 9.477 10.076 7.210 -0.0321 0.9182 -0.1858 +55457TIP3 H176434 9.427 10.142 7.257 -0.3254 1.4786 -1.2619 +55457TIP3 H276435 9.548 10.124 7.167 2.3175 -0.0023 2.3414 +55458TIP3 OH276436 3.336 1.786 7.808 0.0381 -0.4501 -0.1799 +55458TIP3 H176437 3.260 1.834 7.774 -0.6013 -0.8279 0.6786 +55458TIP3 H276438 3.411 1.821 7.759 -0.3423 1.7489 0.6922 +55459TIP3 OH276439 0.063 2.202 8.505 0.0872 0.2724 0.2914 +55459TIP3 H176440 0.097 2.270 8.447 1.0435 1.1867 1.8683 +55459TIP3 H276441 0.135 2.183 8.565 -1.1064 -0.0949 1.6616 +55460TIP3 OH276442 0.799 3.897 8.156 0.1222 -0.3303 0.1178 +55460TIP3 H176443 0.746 3.974 8.175 0.0886 -0.1465 -0.6967 +55460TIP3 H276444 0.872 3.929 8.104 2.5307 -0.1448 3.3194 +55461TIP3 OH276445 10.361 11.326 11.987 -0.4003 -0.3735 0.3955 +55461TIP3 H176446 10.375 11.390 12.056 -0.1266 -0.5903 0.5448 +55461TIP3 H276447 10.360 11.242 12.032 0.8774 -0.6175 0.0266 +55462TIP3 OH276448 7.804 4.517 12.141 0.1259 0.4606 -0.1872 +55462TIP3 H176449 7.822 4.516 12.235 1.6947 -3.0828 -0.3569 +55462TIP3 H276450 7.734 4.582 12.131 -1.3756 -0.2610 3.6902 +55463TIP3 OH276451 10.059 10.608 8.985 0.6937 -0.1370 -0.2612 +55463TIP3 H176452 9.966 10.619 8.967 1.0020 -0.6610 -2.6164 +55463TIP3 H276453 10.086 10.693 9.021 -0.8995 -0.4262 1.7760 +55464TIP3 OH276454 10.341 4.893 12.362 -0.2808 -0.2511 0.1459 +55464TIP3 H176455 10.388 4.810 12.358 -2.2731 -1.4075 -0.0883 +55464TIP3 H276456 10.278 4.889 12.290 0.2248 1.9145 -0.5219 +55465TIP3 OH276457 0.408 6.364 8.494 -0.4926 0.1936 -0.3291 +55465TIP3 H176458 0.397 6.324 8.580 0.3014 0.0575 -0.2886 +55465TIP3 H276459 0.474 6.310 8.451 1.0602 1.7854 -0.0533 +55466TIP3 OH276460 1.796 10.755 13.830 0.0912 -0.7862 -0.3103 +55466TIP3 H176461 1.843 10.830 13.866 -0.2860 -0.8431 0.3116 +55466TIP3 H276462 1.865 10.694 13.805 0.3512 -1.3847 1.7126 +55467TIP3 OH276463 6.122 11.422 7.584 -0.4940 -0.7414 -0.0649 +55467TIP3 H176464 6.148 11.331 7.594 -1.8167 -1.0312 0.9259 +55467TIP3 H276465 6.027 11.422 7.595 -0.3615 0.9476 1.5410 +55468TIP3 OH276466 9.129 10.867 13.089 -0.3863 -0.0824 0.2884 +55468TIP3 H176467 9.140 10.818 13.008 0.0670 -1.6179 1.2254 +55468TIP3 H276468 9.219 10.887 13.117 -0.5077 -0.1777 0.7557 +55469TIP3 OH276469 9.833 0.753 8.806 0.3644 -0.2905 -0.2838 +55469TIP3 H176470 9.825 0.734 8.899 1.7986 0.6253 0.0666 +55469TIP3 H276471 9.781 0.832 8.792 -1.3664 -1.4392 -0.6825 +55470TIP3 OH276472 0.619 8.086 12.708 -0.0103 0.1386 -0.2850 +55470TIP3 H176473 0.533 8.120 12.682 -0.4122 -1.4497 -1.1391 +55470TIP3 H276474 0.600 8.003 12.751 1.1414 -0.6989 -1.3362 +55471TIP3 OH276475 2.308 3.532 8.817 0.5800 0.4321 0.4128 +55471TIP3 H176476 2.282 3.620 8.845 1.4217 0.2646 1.8057 +55471TIP3 H276477 2.400 3.540 8.793 -0.3153 0.8277 -3.6753 +55472TIP3 OH276478 9.651 6.481 13.715 0.1641 -0.2233 -0.8728 +55472TIP3 H176479 9.737 6.477 13.757 -0.5196 -0.6032 0.5265 +55472TIP3 H276480 9.614 6.564 13.744 -0.0160 -0.1431 -1.3306 +55473TIP3 OH276481 6.142 10.123 13.003 -0.4286 -0.2149 -0.2213 +55473TIP3 H176482 6.116 10.180 12.931 -0.7756 -0.6275 -0.4313 +55473TIP3 H276483 6.170 10.182 13.073 0.6786 0.1717 -0.9838 +55474TIP3 OH276484 0.198 3.186 7.124 -0.5053 -0.0286 -0.3973 +55474TIP3 H176485 0.132 3.152 7.062 -0.2160 -0.4173 -0.5000 +55474TIP3 H276486 0.234 3.107 7.165 -1.6831 0.2702 1.3118 +55475TIP3 OH276487 6.339 10.895 11.262 -0.2737 0.6059 0.3755 +55475TIP3 H176488 6.280 10.965 11.289 0.0334 1.6307 -1.4488 +55475TIP3 H276489 6.322 10.883 11.168 0.2993 -1.1837 0.4497 +55476TIP3 OH276490 9.335 8.849 10.966 0.1659 -0.3228 0.3041 +55476TIP3 H176491 9.372 8.786 11.028 -1.1519 -0.7627 0.6697 +55476TIP3 H276492 9.254 8.808 10.937 0.4103 0.2082 -1.1778 +55477TIP3 OH276493 8.334 7.871 9.881 0.3197 -0.0050 0.5278 +55477TIP3 H176494 8.412 7.924 9.866 -0.4922 0.4219 -3.3400 +55477TIP3 H276495 8.367 7.781 9.886 1.2147 0.3504 1.5558 +55478TIP3 OH276496 10.013 5.583 7.409 -0.4353 0.1501 -0.1578 +55478TIP3 H176497 10.084 5.617 7.356 0.9300 0.3548 1.7130 +55478TIP3 H276498 9.943 5.564 7.346 2.2304 -2.9224 -2.5247 +55479TIP3 OH276499 1.810 0.694 14.141 -0.1040 -0.6666 0.4498 +55479TIP3 H176500 1.889 0.738 14.170 0.2950 -2.1717 1.7956 +55479TIP3 H276501 1.837 0.604 14.125 -1.3543 -0.9964 0.0856 +55480TIP3 OH276502 0.046 7.669 14.174 -0.6955 0.4670 -0.4496 +55480TIP3 H176503 0.128 7.709 14.147 0.2627 -0.5738 0.7438 +55480TIP3 H276504 0.073 7.598 14.232 -2.3038 -1.6425 -2.1192 +55481TIP3 OH276505 6.108 7.006 14.333 0.3195 0.4814 0.3899 +55481TIP3 H176506 6.024 7.040 14.361 -0.5787 -1.0745 -0.2875 +55481TIP3 H276507 6.141 6.956 14.408 0.6989 1.1550 0.6831 +55482TIP3 OH276508 6.878 2.903 13.902 -0.0465 0.2778 -0.0160 +55482TIP3 H176509 6.915 2.963 13.838 -3.1421 -0.6275 -2.9513 +55482TIP3 H276510 6.786 2.926 13.906 -1.0728 -3.2264 -0.1717 +55483TIP3 OH276511 10.576 7.198 7.817 -0.5094 -0.4358 0.2622 +55483TIP3 H176512 10.549 7.110 7.790 -1.2504 -0.4666 1.0713 +55483TIP3 H276513 10.586 7.246 7.734 0.7279 -1.4857 -0.2408 +55484TIP3 OH276514 3.134 10.431 9.494 0.2566 -0.5295 0.0062 +55484TIP3 H176515 3.060 10.467 9.445 0.9276 1.7163 0.5756 +55484TIP3 H276516 3.181 10.377 9.430 -0.2329 0.4120 -1.1783 +55485TIP3 OH276517 1.610 8.087 13.489 0.0285 0.2075 0.3184 +55485TIP3 H176518 1.701 8.060 13.480 -0.1335 -1.5033 2.8026 +55485TIP3 H276519 1.560 8.014 13.451 -0.3140 -0.6880 2.3609 +55486TIP3 OH276520 0.639 5.062 12.011 -0.0558 -0.0674 0.0689 +55486TIP3 H176521 0.637 5.140 12.065 -2.5691 0.4946 -0.7013 +55486TIP3 H276522 0.617 4.990 12.071 -1.7840 0.4117 0.0601 +55487TIP3 OH276523 3.989 9.974 9.147 0.2677 -0.4744 0.2410 +55487TIP3 H176524 3.932 9.963 9.223 0.5625 -0.3733 0.4756 +55487TIP3 H276525 3.972 9.896 9.094 -1.0328 0.1636 -0.3151 +55488TIP3 OH276526 7.161 9.182 11.366 -0.0519 0.1770 0.1491 +55488TIP3 H176527 7.091 9.136 11.319 0.2200 0.5680 -0.6616 +55488TIP3 H276528 7.240 9.132 11.347 -0.4126 -1.7123 3.0625 +55489TIP3 OH276529 -0.014 5.162 12.775 -0.2283 -0.1704 -0.3211 +55489TIP3 H176530 -0.029 5.106 12.851 -1.3531 -0.5683 -0.8063 +55489TIP3 H276531 0.073 5.198 12.788 0.1888 -1.3843 0.4278 +55490TIP3 OH276532 10.544 4.274 9.331 0.3676 -0.0395 0.3946 +55490TIP3 H176533 10.551 4.186 9.369 -0.6871 -0.7092 -0.8625 +55490TIP3 H276534 10.576 4.332 9.399 3.3540 -1.5495 0.4199 +55491TIP3 OH276535 10.146 1.326 12.476 -0.2837 0.7230 0.0872 +55491TIP3 H176536 10.196 1.383 12.533 0.0557 1.3446 -0.8036 +55491TIP3 H276537 10.135 1.245 12.525 0.7551 0.9339 0.6775 +55492TIP3 OH276538 8.898 3.684 11.001 -0.3811 0.0228 0.4498 +55492TIP3 H176539 8.849 3.762 11.028 0.5480 1.2956 -1.3685 +55492TIP3 H276540 8.911 3.635 11.082 -2.1475 1.0749 1.4336 +55493TIP3 OH276541 9.765 5.143 9.308 -0.2448 -0.1091 -0.4444 +55493TIP3 H176542 9.837 5.105 9.258 -1.1356 -1.8275 -0.5207 +55493TIP3 H276543 9.802 5.161 9.395 1.1214 2.2269 -1.4077 +55494TIP3 OH276544 2.487 9.691 11.101 -0.5543 0.3507 0.1630 +55494TIP3 H176545 2.393 9.692 11.120 -0.8936 0.3530 -1.4274 +55494TIP3 H276546 2.495 9.734 11.016 0.9456 0.7454 0.4753 +55495TIP3 OH276547 1.356 5.493 10.484 -0.0761 -0.0750 0.5979 +55495TIP3 H176548 1.415 5.453 10.547 -0.6661 -0.6135 0.8114 +55495TIP3 H276549 1.399 5.575 10.460 0.5971 -0.3056 0.9972 +55496TIP3 OH276550 3.543 3.293 7.886 -0.1717 0.7535 -0.0857 +55496TIP3 H176551 3.585 3.250 7.960 -1.0741 1.3678 0.8145 +55496TIP3 H276552 3.571 3.243 7.810 0.8078 0.1313 0.6676 +55497TIP3 OH276553 10.805 1.646 12.196 -0.4463 0.2823 -0.0923 +55497TIP3 H176554 10.783 1.716 12.258 1.8092 0.0480 1.0956 +55497TIP3 H276555 10.746 1.575 12.219 -1.3224 1.0609 0.1217 +55498TIP3 OH276556 11.449 5.974 14.379 0.7897 0.6988 -0.2604 +55498TIP3 H176557 11.462 5.927 14.461 0.0859 1.3593 0.2456 +55498TIP3 H276558 11.535 6.010 14.359 0.9156 0.7413 0.3252 +55499TIP3 OH276559 9.211 2.609 11.560 0.2042 1.1894 -0.1262 +55499TIP3 H176560 9.154 2.554 11.506 -0.0986 -0.2013 1.5430 +55499TIP3 H276561 9.166 2.693 11.565 -0.6276 0.7810 -0.5843 +55500TIP3 OH276562 10.412 8.565 8.114 -0.4583 0.1919 0.2212 +55500TIP3 H176563 10.353 8.622 8.063 1.3563 1.3470 -0.7126 +55500TIP3 H276564 10.354 8.501 8.155 -2.3192 1.0625 -0.9002 +55501TIP3 OH276565 10.334 10.028 11.278 0.2882 0.2915 -0.4351 +55501TIP3 H176566 10.305 9.943 11.309 0.9340 0.8591 1.9365 +55501TIP3 H276567 10.265 10.089 11.305 0.8990 0.8228 -0.0460 +55502TIP3 OH276568 1.895 8.818 9.227 -0.2299 -0.2054 -0.1755 +55502TIP3 H176569 1.910 8.843 9.318 0.0735 -0.1455 -0.2434 +55502TIP3 H276570 1.909 8.723 9.225 0.3849 -0.1134 -0.2901 +55503TIP3 OH276571 5.722 10.558 12.622 0.5504 -0.4133 -0.5171 +55503TIP3 H176572 5.726 10.576 12.528 2.4501 -1.3776 -0.6701 +55503TIP3 H276573 5.742 10.643 12.662 -2.1425 0.4733 -0.8727 +55504TIP3 OH276574 2.821 8.879 11.267 -0.4693 0.6257 -0.4674 +55504TIP3 H176575 2.899 8.859 11.215 -0.5984 -0.3553 -0.3171 +55504TIP3 H276576 2.854 8.919 11.347 -0.1616 0.7849 -0.6764 +55505TIP3 OH276577 10.861 2.329 14.181 0.4961 -0.2322 -0.0270 +55505TIP3 H176578 10.866 2.414 14.139 -0.8780 -0.1959 -0.1438 +55505TIP3 H276579 10.842 2.268 14.110 -0.5872 -0.3398 0.3460 +55506TIP3 OH276580 10.809 3.892 7.663 -0.5335 0.3514 0.4712 +55506TIP3 H176581 10.745 3.925 7.600 0.8120 2.5125 0.1068 +55506TIP3 H276582 10.870 3.841 7.609 -0.8999 -0.1181 0.4986 +55507TIP3 OH276583 10.951 7.200 8.884 -0.5249 -0.1152 -0.3938 +55507TIP3 H176584 10.973 7.112 8.915 -0.7332 -0.2803 -0.7226 +55507TIP3 H276585 11.021 7.221 8.822 -0.0454 0.2602 0.2540 +55508TIP3 OH276586 10.270 0.599 11.431 0.2204 -0.3400 -0.0416 +55508TIP3 H176587 10.299 0.672 11.486 1.4710 0.3983 -1.6007 +55508TIP3 H276588 10.262 0.637 11.344 -0.7842 -1.6996 -0.5774 +55509TIP3 OH276589 4.109 3.862 7.926 0.3279 0.0958 -0.6212 +55509TIP3 H176590 4.030 3.810 7.915 1.0163 -0.8625 -1.2303 +55509TIP3 H276591 4.181 3.800 7.912 1.1861 1.0210 -0.4622 +55510TIP3 OH276592 1.717 4.244 10.973 -0.9528 -0.4794 0.4868 +55510TIP3 H176593 1.653 4.312 10.993 0.0537 0.8242 -0.5769 +55510TIP3 H276594 1.665 4.173 10.934 -2.1154 -0.6755 2.2475 +55511TIP3 OH276595 8.861 1.571 11.682 -0.5819 0.7992 0.2381 +55511TIP3 H176596 8.862 1.573 11.586 -1.6626 -0.4567 0.1735 +55511TIP3 H276597 8.842 1.480 11.704 -0.2867 1.0543 1.6587 +55512TIP3 OH276598 1.874 9.843 13.517 -0.4615 -0.6380 -0.1153 +55512TIP3 H176599 1.857 9.783 13.589 -0.8587 -1.4602 -0.8767 +55512TIP3 H276600 1.793 9.845 13.467 0.0785 -0.7308 -1.0123 +55513TIP3 OH276601 1.457 4.829 12.076 0.0347 -0.2058 0.2847 +55513TIP3 H176602 1.544 4.791 12.086 -0.6966 -2.2437 -0.4474 +55513TIP3 H276603 1.441 4.875 12.158 1.4615 -0.5056 0.7561 +55514TIP3 OH276604 7.685 1.249 12.575 -0.3594 -0.8045 -1.1318 +55514TIP3 H176605 7.708 1.285 12.489 1.5195 0.3186 -0.2176 +55514TIP3 H276606 7.742 1.295 12.636 -1.8812 -1.3424 0.7817 +55515TIP3 OH276607 4.375 7.108 10.350 0.0627 -0.3573 0.1592 +55515TIP3 H176608 4.397 7.069 10.265 -0.1493 -1.1981 0.4793 +55515TIP3 H276609 4.415 7.049 10.414 -1.8637 -1.1247 0.7189 +55516TIP3 OH276610 8.798 7.192 7.824 0.6226 0.5627 0.3720 +55516TIP3 H176611 8.844 7.186 7.740 -2.2679 0.6351 -1.3785 +55516TIP3 H276612 8.712 7.152 7.807 0.2643 -0.3612 3.6385 +55517TIP3 OH276613 3.483 4.356 10.894 0.3393 0.3804 -0.3252 +55517TIP3 H176614 3.447 4.352 10.982 -1.0114 0.5802 -0.8442 +55517TIP3 H276615 3.576 4.334 10.905 0.1717 0.2889 1.1146 +55518TIP3 OH276616 5.156 4.830 12.842 -0.3392 0.2481 0.2681 +55518TIP3 H176617 5.084 4.855 12.900 -1.1422 1.5368 -1.1986 +55518TIP3 H276618 5.127 4.859 12.755 2.2403 1.4025 -0.2795 +55519TIP3 OH276619 6.066 4.890 15.688 0.1060 -0.1378 -0.2998 +55519TIP3 H176620 6.099 4.957 15.748 -0.2894 -0.2035 -0.0101 +55519TIP3 H276621 6.025 4.824 15.744 1.2681 -1.0793 -0.5088 +55520TIP3 OH276622 3.316 9.784 9.105 0.0430 0.2902 0.2059 +55520TIP3 H176623 3.251 9.714 9.112 0.7469 -0.4282 -0.2517 +55520TIP3 H276624 3.299 9.824 9.020 -0.2509 0.5700 0.3936 +55521TIP3 OH276625 4.712 9.735 12.017 0.1197 -0.3768 -0.0116 +55521TIP3 H176626 4.648 9.783 11.964 0.4691 -1.1096 -1.1228 +55521TIP3 H276627 4.678 9.740 12.106 -1.9058 -1.4073 -0.6781 +55522TIP3 OH276628 11.198 0.897 11.306 0.4115 -0.5076 -0.1431 +55522TIP3 H176629 11.167 0.832 11.244 -2.0630 -0.6636 1.1418 +55522TIP3 H276630 11.201 0.850 11.390 2.1036 0.1267 0.2042 +55523TIP3 OH276631 4.134 2.252 8.292 -0.0411 0.3412 0.3043 +55523TIP3 H176632 4.190 2.215 8.224 0.1421 1.9733 -0.4842 +55523TIP3 H276633 4.054 2.200 8.288 0.5073 -0.4772 -0.2030 +55524TIP3 OH276634 7.906 1.682 14.517 0.3461 -0.0749 -0.2526 +55524TIP3 H176635 7.873 1.685 14.607 -1.4800 -0.1490 -0.8680 +55524TIP3 H276636 7.850 1.617 14.474 2.0975 -1.0811 -1.1267 +55525TIP3 OH276637 10.665 1.048 10.634 -0.6319 -0.5388 0.0025 +55525TIP3 H176638 10.610 0.999 10.695 -0.3766 1.6542 2.1547 +55525TIP3 H276639 10.752 1.009 10.642 -0.4133 0.2173 1.7326 +55526TIP3 OH276640 2.487 3.047 13.948 0.5107 0.2286 -0.3870 +55526TIP3 H176641 2.521 3.106 14.016 -0.3199 -2.1230 2.2323 +55526TIP3 H276642 2.503 3.095 13.867 1.0206 3.5006 1.4240 +55527TIP3 OH276643 11.154 8.262 7.844 0.7504 -0.1216 -0.3288 +55527TIP3 H176644 11.164 8.215 7.762 -1.7787 0.8307 -1.2861 +55527TIP3 H276645 11.237 8.309 7.856 2.0525 -2.1291 -1.0431 +55528TIP3 OH276646 8.170 3.576 12.771 0.7245 0.1448 -0.2062 +55528TIP3 H176647 8.246 3.555 12.826 1.6382 0.3430 -1.3496 +55528TIP3 H276648 8.127 3.649 12.816 2.2994 1.2845 -0.4732 +55529TIP3 OH276649 4.137 10.889 9.581 -0.4380 -0.0941 -0.0515 +55529TIP3 H176650 4.096 10.954 9.523 0.8846 0.8364 0.0118 +55529TIP3 H276651 4.203 10.846 9.526 0.1121 0.0689 0.4793 +55530TIP3 OH276652 0.985 10.899 7.451 0.4725 0.1872 -0.1766 +55530TIP3 H176653 0.944 10.812 7.443 -2.2213 1.3611 -0.3443 +55530TIP3 H276654 0.966 10.926 7.541 0.5484 0.9469 -0.3858 +55531TIP3 OH276655 7.874 11.211 13.383 -0.0054 -0.4810 0.3700 +55531TIP3 H176656 7.800 11.159 13.413 0.1156 -1.0391 -0.2745 +55531TIP3 H276657 7.884 11.188 13.290 0.1035 0.6286 0.0935 +55532TIP3 OH276658 10.044 8.212 13.959 -0.7039 0.5195 0.4893 +55532TIP3 H176659 9.992 8.278 14.006 -0.2337 0.4905 1.0597 +55532TIP3 H276660 10.088 8.163 14.028 1.0952 1.3562 -0.0021 +55533TIP3 OH276661 3.714 2.808 8.334 0.9759 -0.4732 -0.2147 +55533TIP3 H176662 3.659 2.842 8.264 -0.0931 -1.7826 -0.0649 +55533TIP3 H276663 3.694 2.863 8.410 2.5554 1.3083 -1.0200 +55534TIP3 OH276664 0.186 0.678 13.775 0.0239 -0.1029 -0.2287 +55534TIP3 H176665 0.260 0.714 13.823 -1.2773 0.1009 1.7215 +55534TIP3 H276666 0.226 0.636 13.698 2.2797 -1.1558 1.4055 +55535TIP3 OH276667 8.837 2.281 12.772 -0.1214 0.0633 0.5012 +55535TIP3 H176668 8.791 2.245 12.696 0.5051 0.7638 -0.2407 +55535TIP3 H276669 8.885 2.207 12.808 -0.1210 -0.2022 -0.0312 +55536TIP3 OH276670 2.942 8.503 8.549 -0.3591 -0.0330 0.5185 +55536TIP3 H176671 2.970 8.541 8.633 2.1070 -0.1526 -0.1585 +55536TIP3 H276672 2.990 8.552 8.483 -2.5730 0.3306 -0.9253 +55537TIP3 OH276673 2.194 0.381 8.996 -0.0223 0.0499 0.2916 +55537TIP3 H176674 2.177 0.442 9.068 -0.0006 1.3828 -0.7865 +55537TIP3 H276675 2.112 0.334 8.984 -0.1885 0.1936 0.8406 +55538TIP3 OH276676 1.443 4.697 9.107 -0.1798 -0.1200 -0.2881 +55538TIP3 H176677 1.522 4.747 9.130 -0.2324 0.2487 -0.8854 +55538TIP3 H276678 1.427 4.719 9.015 -0.0842 -1.4129 -0.6301 +55539TIP3 OH276679 10.891 4.018 13.645 -0.4162 -0.0492 -0.7387 +55539TIP3 H176680 10.803 4.049 13.663 -0.5730 -0.5733 -0.5957 +55539TIP3 H276681 10.880 3.925 13.623 -0.0194 0.0996 -1.6500 +55540TIP3 OH276682 0.945 6.133 9.029 0.0742 -0.2408 0.2230 +55540TIP3 H176683 1.034 6.151 9.060 -0.7521 0.0205 2.6245 +55540TIP3 H276684 0.931 6.198 8.960 1.4404 0.2945 0.3992 +55541TIP3 OH276685 11.301 9.777 12.611 0.3056 -0.0949 -0.6625 +55541TIP3 H176686 11.280 9.758 12.520 -2.0294 1.0672 -0.4275 +55541TIP3 H276687 11.282 9.696 12.658 1.4531 -0.6765 -1.1517 +55542TIP3 OH276688 2.643 0.371 8.927 -0.3102 0.1685 -0.1914 +55542TIP3 H176689 2.573 0.410 8.874 -2.5824 -2.8176 0.3489 +55542TIP3 H276690 2.683 0.305 8.869 -0.3971 -0.6376 0.6527 +55543TIP3 OH276691 5.685 6.840 13.557 0.0896 0.4500 -0.0980 +55543TIP3 H176692 5.739 6.908 13.516 -0.6031 1.2392 0.2633 +55543TIP3 H276693 5.613 6.888 13.597 0.6977 -0.2680 2.0155 +55544TIP3 OH276694 9.559 0.965 11.703 0.2147 -0.0271 0.2065 +55544TIP3 H176695 9.602 1.025 11.764 2.3573 0.8480 -2.0094 +55544TIP3 H276696 9.478 1.009 11.679 1.5601 1.9080 -1.0754 +55545TIP3 OH276697 7.632 3.664 12.069 -0.4488 0.1031 -0.7515 +55545TIP3 H176698 7.671 3.583 12.100 -0.8540 0.2121 0.0646 +55545TIP3 H276699 7.640 3.660 11.973 -1.3609 -1.3568 -0.7961 +55546TIP3 OH276700 7.222 7.645 13.602 0.0549 -0.5539 -0.0758 +55546TIP3 H176701 7.272 7.606 13.673 2.2108 -0.5559 -1.5065 +55546TIP3 H276702 7.183 7.724 13.641 0.2768 -1.1322 1.3689 +55547TIP3 OH276703 6.979 8.769 14.249 0.1119 -0.0216 0.4871 +55547TIP3 H176704 7.017 8.696 14.298 0.6556 0.0366 0.1509 +55547TIP3 H276705 6.906 8.729 14.201 -0.3994 -0.0872 1.2966 +55548TIP3 OH276706 11.583 9.568 8.170 -0.2805 -0.3762 0.3966 +55548TIP3 H176707 11.543 9.567 8.083 -0.3069 -0.0661 0.4057 +55548TIP3 H276708 11.558 9.652 8.207 -0.6486 -0.6979 0.8814 +55549TIP3 OH276709 0.168 10.276 8.726 0.4060 0.1672 0.3267 +55549TIP3 H176710 0.081 10.292 8.763 -1.1563 -1.9013 -2.1510 +55549TIP3 H276711 0.202 10.201 8.775 0.3196 0.2632 0.5368 +55550TIP3 OH276712 9.666 6.188 11.869 0.2909 0.6343 -0.1172 +55550TIP3 H176713 9.718 6.243 11.927 1.2845 0.3775 -0.7433 +55550TIP3 H276714 9.711 6.103 11.870 -0.8276 0.0195 0.2993 +55551TIP3 OH276715 9.063 3.439 7.880 -0.1012 -0.3324 -0.7380 +55551TIP3 H176716 9.117 3.506 7.921 -2.3677 1.5887 -0.6278 +55551TIP3 H276717 9.109 3.415 7.800 0.8741 1.2713 -0.6975 +55552TIP3 OH276718 8.708 8.653 13.486 0.1518 -0.6033 0.2218 +55552TIP3 H176719 8.767 8.680 13.557 0.8202 -0.7381 -0.2652 +55552TIP3 H276720 8.764 8.651 13.409 -0.6734 -0.0079 -0.4049 +55553TIP3 OH276721 4.836 11.028 9.082 -0.1149 -0.4818 -0.0248 +55553TIP3 H176722 4.776 11.077 9.138 -0.4650 -1.1020 0.1593 +55553TIP3 H276723 4.788 11.015 9.001 0.4035 0.4427 -0.4980 +55554TIP3 OH276724 3.051 6.587 14.771 0.0690 -0.2230 -0.5454 +55554TIP3 H176725 3.087 6.527 14.836 0.5545 1.2535 0.5933 +55554TIP3 H276726 3.117 6.590 14.702 0.7205 0.0955 0.0748 +55555TIP3 OH276727 6.455 7.287 10.144 0.0954 0.3765 0.0354 +55555TIP3 H176728 6.503 7.242 10.213 1.6094 1.9975 0.1054 +55555TIP3 H276729 6.521 7.305 10.077 -0.4920 2.2688 -0.0767 +55556TIP3 OH276730 7.593 6.188 9.432 0.3629 0.1059 -0.2731 +55556TIP3 H176731 7.615 6.194 9.339 0.3533 -1.3369 -0.3935 +55556TIP3 H276732 7.631 6.267 9.471 0.0191 0.9294 -1.5507 +55557TIP3 OH276733 4.273 8.172 11.595 0.0950 0.0079 -0.8541 +55557TIP3 H176734 4.201 8.118 11.628 -0.5394 1.6146 0.5181 +55557TIP3 H276735 4.330 8.110 11.550 -1.2086 -1.6057 -0.3903 +55558TIP3 OH276736 3.493 9.180 14.361 -0.4154 0.3504 -0.2403 +55558TIP3 H176737 3.419 9.157 14.304 0.0930 -1.7421 -0.1481 +55558TIP3 H276738 3.524 9.096 14.395 2.0966 1.1425 -0.3687 +55559TIP3 OH276739 6.689 7.506 14.736 0.1725 -0.5405 0.2447 +55559TIP3 H176740 6.721 7.417 14.752 0.4244 -0.1518 2.1234 +55559TIP3 H276741 6.764 7.553 14.702 0.2792 -0.8216 0.0877 +55560TIP3 OH276742 1.727 9.588 9.364 0.3968 -0.1363 0.7709 +55560TIP3 H176743 1.775 9.654 9.314 -0.0177 -0.0567 0.4685 +55560TIP3 H276744 1.790 9.518 9.377 0.6029 -0.0263 0.3878 +55561TIP3 OH276745 6.363 0.290 12.114 0.8294 -0.0673 0.3350 +55561TIP3 H176746 6.307 0.214 12.099 -1.6529 1.8582 -0.9926 +55561TIP3 H276747 6.416 0.298 12.035 0.0795 0.3323 -0.1406 +55562TIP3 OH276748 2.521 10.576 14.176 -0.0091 -0.3928 -0.1293 +55562TIP3 H176749 2.504 10.649 14.237 0.0383 -1.2505 0.9397 +55562TIP3 H276750 2.534 10.619 14.092 -0.9760 0.7773 0.2708 +55563TIP3 OH276751 3.161 5.142 14.073 0.3701 0.2198 0.4242 +55563TIP3 H176752 3.140 5.130 13.981 0.2302 1.0231 0.3437 +55563TIP3 H276753 3.222 5.215 14.074 -0.3977 0.8750 1.0404 +55564TIP3 OH276754 1.972 9.717 14.117 -0.0232 0.5733 -0.1447 +55564TIP3 H176755 1.980 9.806 14.082 0.1346 0.4057 -0.5369 +55564TIP3 H276756 2.041 9.668 14.072 0.0360 0.3045 0.2399 +55565TIP3 OH276757 7.123 6.787 12.209 -0.3165 -0.3104 0.3198 +55565TIP3 H176758 7.067 6.840 12.266 0.9194 -0.3523 1.6328 +55565TIP3 H276759 7.107 6.697 12.236 -0.3099 -0.3965 0.0450 +55566TIP3 OH276760 2.963 2.923 8.537 -0.1689 0.0507 -0.0370 +55566TIP3 H176761 2.892 2.949 8.479 1.8726 2.3244 -1.7481 +55566TIP3 H276762 3.017 2.865 8.484 0.1303 -0.3169 0.6572 +55567TIP3 OH276763 8.720 10.970 10.758 -0.3882 -0.1915 0.0189 +55567TIP3 H176764 8.810 10.998 10.737 -0.2585 -0.2807 0.4595 +55567TIP3 H276765 8.682 10.950 10.672 -0.6477 1.8111 -0.3729 +55568TIP3 OH276766 2.066 11.048 11.967 0.1235 -0.0935 -0.5748 +55568TIP3 H176767 2.062 11.014 12.057 2.4055 1.9868 0.4246 +55568TIP3 H276768 2.130 10.993 11.923 0.8662 0.3891 -0.1326 +55569TIP3 OH276769 2.695 8.628 12.112 0.1498 0.0990 -0.0423 +55569TIP3 H176770 2.659 8.669 12.190 0.0169 -1.4476 0.7443 +55569TIP3 H276771 2.750 8.557 12.146 1.3914 0.4017 -1.3118 +55570TIP3 OH276772 10.329 0.290 10.434 0.3064 -0.0906 -0.0238 +55570TIP3 H176773 10.285 0.317 10.514 0.5561 0.5146 -0.0839 +55570TIP3 H276774 10.422 0.284 10.459 0.2030 -1.5113 0.1486 +55571TIP3 OH276775 1.591 8.241 8.522 -0.5509 0.3696 -0.0243 +55571TIP3 H176776 1.667 8.229 8.579 -0.4095 0.3028 -0.2267 +55571TIP3 H276777 1.625 8.292 8.448 -0.3121 -1.0586 -0.9312 +55572TIP3 OH276778 10.076 2.262 10.984 -0.0976 -0.2839 -0.1019 +55572TIP3 H176779 10.070 2.273 10.889 -0.0586 -0.3187 -0.1081 +55572TIP3 H276780 10.044 2.345 11.020 -2.7491 -1.2491 -0.0866 +55573TIP3 OH276781 4.724 3.527 14.767 0.4778 0.4604 -0.5907 +55573TIP3 H176782 4.737 3.476 14.686 -0.8654 -0.0649 -0.4916 +55573TIP3 H276783 4.770 3.609 14.750 3.9479 -1.2232 -0.2158 +55574TIP3 OH276784 6.051 5.356 14.760 0.1143 0.4709 -0.5040 +55574TIP3 H176785 5.956 5.339 14.758 0.4470 -1.7141 -0.9550 +55574TIP3 H276786 6.071 5.389 14.672 -0.1628 0.5366 -0.5462 +55575TIP3 OH276787 0.037 4.768 7.978 0.3974 -0.4403 -0.6699 +55575TIP3 H176788 0.111 4.707 7.978 -0.0849 -1.0722 0.6128 +55575TIP3 H276789 0.066 4.841 8.031 0.4889 -0.1732 -1.0848 +55576TIP3 OH276790 10.719 9.329 13.999 0.1577 0.3154 -0.0948 +55576TIP3 H176791 10.735 9.295 13.911 -1.4339 2.0487 -1.1202 +55576TIP3 H276792 10.626 9.312 14.015 -0.0532 1.8036 0.4076 +55577TIP3 OH276793 2.705 6.952 8.412 -0.4074 -0.1719 0.3955 +55577TIP3 H176794 2.666 6.911 8.490 -0.5708 -1.2507 -0.2346 +55577TIP3 H276795 2.794 6.918 8.410 -0.0068 0.8169 0.7787 +55578TIP3 OH276796 7.849 6.136 14.415 0.4878 -0.0529 0.3513 +55578TIP3 H176797 7.908 6.061 14.419 0.8645 0.2307 0.1094 +55578TIP3 H276798 7.841 6.165 14.506 1.3331 0.3843 0.2926 +55579TIP3 OH276799 5.328 11.397 9.950 -0.3414 -0.0165 0.0648 +55579TIP3 H176800 5.362 11.363 9.867 1.1233 -0.1711 0.7062 +55579TIP3 H276801 5.290 11.482 9.927 -1.5625 -0.8222 -1.0664 +55580TIP3 OH276802 9.788 1.003 12.540 -0.6832 -0.1926 -0.6850 +55580TIP3 H176803 9.800 1.098 12.545 1.8938 -0.4848 -0.2073 +55580TIP3 H276804 9.727 0.983 12.611 -0.0431 0.9342 0.2210 +55581TIP3 OH276805 10.601 11.064 15.146 0.1538 -0.1924 0.0469 +55581TIP3 H176806 10.639 10.986 15.103 0.1751 0.7424 -1.7141 +55581TIP3 H276807 10.640 11.138 15.099 -0.8237 0.8684 0.8672 +55582TIP3 OH276808 5.772 5.999 10.921 -0.0148 -0.1420 0.6896 +55582TIP3 H176809 5.843 6.024 10.980 -0.5282 -0.5359 1.4983 +55582TIP3 H276810 5.809 5.932 10.865 0.5588 0.4249 0.3730 +55583TIP3 OH276811 2.164 7.175 15.194 -0.2399 -0.2776 -0.1141 +55583TIP3 H176812 2.249 7.134 15.180 -0.6744 -1.7896 1.3601 +55583TIP3 H276813 2.102 7.102 15.193 -1.2448 0.5266 1.0341 +55584TIP3 OH276814 0.643 7.669 10.370 0.3381 -0.1092 0.3644 +55584TIP3 H176815 0.599 7.680 10.455 2.5795 0.9005 1.4672 +55584TIP3 H276816 0.664 7.575 10.366 1.5347 0.0699 1.6627 +55585TIP3 OH276817 6.304 5.959 11.329 0.3141 0.4981 0.1821 +55585TIP3 H176818 6.349 6.042 11.344 -2.1800 2.1134 -0.5875 +55585TIP3 H276819 6.254 5.944 11.410 0.8164 -0.3323 0.3510 +55586TIP3 OH276820 5.868 7.153 10.165 0.5280 -0.2054 0.4495 +55586TIP3 H176821 5.941 7.103 10.128 0.2608 -0.7683 0.6734 +55586TIP3 H276822 5.867 7.130 10.258 0.8749 0.8069 0.7135 +55587TIP3 OH276823 8.071 6.554 11.304 -0.1873 -0.1685 -0.3172 +55587TIP3 H176824 7.998 6.495 11.288 -1.0860 0.6494 0.5688 +55587TIP3 H276825 8.115 6.517 11.381 -0.3608 -0.0474 -0.1585 +55588TIP3 OH276826 9.468 7.994 13.152 0.1422 -0.4443 0.0854 +55588TIP3 H176827 9.540 8.057 13.159 -0.3755 0.6333 -2.8471 +55588TIP3 H276828 9.402 8.040 13.101 -2.7188 -1.4144 2.6085 +55589TIP3 OH276829 3.627 7.340 10.106 0.3585 -0.1745 -0.7926 +55589TIP3 H176830 3.634 7.272 10.172 1.2047 1.4080 0.8339 +55589TIP3 H276831 3.537 7.332 10.073 -0.4095 -0.4570 1.2005 +55590TIP3 OH276832 9.534 9.601 8.893 -0.0738 0.0864 0.1427 +55590TIP3 H176833 9.617 9.628 8.853 -0.3941 1.1219 0.1414 +55590TIP3 H276834 9.498 9.537 8.831 0.1167 0.5963 -0.5099 +55591TIP3 OH276835 6.116 0.061 12.104 -0.1262 0.2552 -0.0109 +55591TIP3 H176836 6.122 -0.034 12.117 -2.3087 0.1824 0.7463 +55591TIP3 H276837 6.151 0.074 12.015 0.6328 -1.1766 0.0347 +55592TIP3 OH276838 9.369 9.457 6.710 -0.5622 0.0162 0.1766 +55592TIP3 H176839 9.291 9.466 6.765 0.0278 -1.2433 1.2938 +55592TIP3 H276840 9.439 9.497 6.761 -0.3100 0.4122 -0.4639 +55593TIP3 OH276841 9.577 5.353 14.468 -0.1931 -0.4015 0.4890 +55593TIP3 H176842 9.621 5.269 14.460 1.0334 0.2844 -0.5288 +55593TIP3 H276843 9.578 5.389 14.380 -0.4994 0.7688 0.9393 +55594TIP3 OH276844 7.821 9.098 11.478 0.6480 0.3306 -0.3493 +55594TIP3 H176845 7.792 9.179 11.521 0.2424 0.2759 -0.5181 +55594TIP3 H276846 7.903 9.075 11.523 1.2923 1.3629 -0.9529 +55595TIP3 OH276847 7.238 0.334 12.609 0.4478 -0.0163 0.2086 +55595TIP3 H176848 7.269 0.243 12.612 0.6666 0.0768 0.7437 +55595TIP3 H276849 7.309 0.386 12.646 0.0085 0.2905 0.6338 +55596TIP3 OH276850 3.793 9.666 11.817 -0.0307 0.2039 0.7241 +55596TIP3 H176851 3.884 9.697 11.814 -0.1387 0.5227 0.6257 +55596TIP3 H276852 3.791 9.604 11.889 0.2112 0.3786 0.8844 +55597TIP3 OH276853 8.427 7.954 12.588 -0.5880 0.3657 0.1975 +55597TIP3 H176854 8.337 7.987 12.584 -0.5469 0.4190 -0.6506 +55597TIP3 H276855 8.462 7.971 12.500 0.7894 1.8692 0.9723 +55598TIP3 OH276856 1.498 8.062 12.739 -0.0932 -0.1045 -0.3271 +55598TIP3 H176857 1.527 8.051 12.648 -0.0587 -0.0744 -0.3196 +55598TIP3 H276858 1.472 8.154 12.744 1.5611 0.3828 0.1612 +55599TIP3 OH276859 7.457 4.040 11.298 0.1360 -0.0117 -0.1219 +55599TIP3 H176860 7.493 4.126 11.281 0.2119 0.3260 1.5711 +55599TIP3 H276861 7.527 3.992 11.342 -0.8049 0.0703 1.5862 +55600TIP3 OH276862 1.477 0.031 11.521 0.2142 0.3471 0.0487 +55600TIP3 H176863 1.414 0.088 11.477 -0.7935 -0.7287 0.0470 +55600TIP3 H276864 1.562 0.070 11.501 -0.4188 1.6435 -0.2314 +55601TIP3 OH276865 10.817 6.347 7.881 -0.2497 -0.6832 -1.2023 +55601TIP3 H176866 10.743 6.403 7.903 -0.7844 -2.5584 2.5843 +55601TIP3 H276867 10.895 6.398 7.904 -0.6980 -0.9893 1.2615 +55602TIP3 OH276868 0.019 10.260 10.976 -0.3649 0.0752 0.0562 +55602TIP3 H176869 0.061 10.328 10.924 -1.0443 1.0540 0.7420 +55602TIP3 H276870 -0.048 10.223 10.918 -1.3564 1.3972 0.3205 +55603TIP3 OH276871 5.252 5.494 9.150 0.2062 -0.1198 0.5291 +55603TIP3 H176872 5.271 5.403 9.174 0.7365 0.5742 3.0718 +55603TIP3 H276873 5.169 5.514 9.193 0.1689 0.6326 0.1302 +55604TIP3 OH276874 7.354 3.085 9.074 -0.3967 0.0998 0.4392 +55604TIP3 H176875 7.270 3.099 9.030 -0.0526 -0.6756 -0.4891 +55604TIP3 H276876 7.330 3.060 9.163 -1.1232 0.8508 0.4692 +55605TIP3 OH276877 8.617 4.016 9.612 -0.8455 -0.7631 0.1120 +55605TIP3 H176878 8.615 4.088 9.549 0.3954 -1.9063 -1.3141 +55605TIP3 H276879 8.529 3.978 9.608 -0.5880 -1.2614 -1.5215 +55606TIP3 OH276880 2.357 1.162 9.445 -0.1356 0.0349 -0.1451 +55606TIP3 H176881 2.384 1.108 9.518 -0.1748 0.2977 0.0644 +55606TIP3 H276882 2.370 1.252 9.475 1.8430 0.1586 -1.1756 +55607TIP3 OH276883 8.952 1.272 13.614 0.2490 -0.3532 -0.4247 +55607TIP3 H176884 8.908 1.192 13.642 0.8842 -0.4226 0.3849 +55607TIP3 H276885 8.989 1.250 13.529 -1.6056 -0.1682 -1.3489 +55608TIP3 OH276886 3.359 11.401 11.595 -0.3379 0.7965 0.2313 +55608TIP3 H176887 3.291 11.467 11.581 -1.7977 -0.5928 0.4565 +55608TIP3 H276888 3.360 11.350 11.514 -1.1822 -0.5649 1.0371 +55609TIP3 OH276889 2.289 2.130 11.534 0.2298 -0.1160 0.4152 +55609TIP3 H176890 2.276 2.099 11.624 -2.8949 -1.4029 -0.3427 +55609TIP3 H276891 2.350 2.204 11.543 -1.3093 0.9713 3.8501 +55610TIP3 OH276892 9.311 9.026 14.809 0.0023 0.0879 -0.6458 +55610TIP3 H176893 9.274 9.110 14.780 0.0857 -0.1344 -1.4269 +55610TIP3 H276894 9.397 9.023 14.768 0.4792 0.1391 0.3380 +55611TIP3 OH276895 3.785 2.614 12.967 -0.0595 0.0780 0.7377 +55611TIP3 H176896 3.724 2.542 12.983 0.1554 -0.1988 0.3233 +55611TIP3 H276897 3.734 2.678 12.916 -0.3253 0.3385 1.3180 +55612TIP3 OH276898 9.344 9.401 12.005 -0.9836 -0.4146 0.0384 +55612TIP3 H176899 9.337 9.353 11.923 -2.5884 -0.1444 -0.0153 +55612TIP3 H276900 9.384 9.339 12.066 0.4887 -0.5299 -0.9855 +55613TIP3 OH276901 6.388 7.099 8.554 0.3217 -0.0255 -0.0079 +55613TIP3 H176902 6.452 7.149 8.504 1.2742 -1.9367 -0.8477 +55613TIP3 H276903 6.341 7.048 8.488 2.2074 -3.3057 0.9325 +55614TIP3 OH276904 0.798 2.594 10.559 0.6584 0.4185 0.5299 +55614TIP3 H176905 0.765 2.653 10.491 -0.0434 0.6763 1.0777 +55614TIP3 H276906 0.888 2.623 10.574 0.6073 0.7815 0.1617 +55615TIP3 OH276907 10.645 1.469 10.356 0.4641 0.1211 -0.0062 +55615TIP3 H176908 10.595 1.399 10.399 -1.2236 0.4683 -1.2740 +55615TIP3 H276909 10.645 1.541 10.419 1.1904 -0.5961 0.8330 +55616TIP3 OH276910 4.555 1.871 14.721 -0.1528 -0.3858 -0.1623 +55616TIP3 H176911 4.506 1.829 14.792 -0.2417 -0.1457 -0.0798 +55616TIP3 H276912 4.644 1.879 14.755 -0.2680 0.0261 0.0540 +55617TIP3 OH276913 4.642 9.385 8.890 0.1715 0.0260 -0.3800 +55617TIP3 H176914 4.591 9.328 8.833 0.8131 -0.8160 -0.1446 +55617TIP3 H276915 4.607 9.368 8.978 1.0183 -0.7869 -0.1751 +55618TIP3 OH276916 8.991 6.791 8.491 0.7068 0.0537 -0.7364 +55618TIP3 H176917 8.924 6.857 8.472 0.4572 0.2827 0.8344 +55618TIP3 H276918 8.942 6.709 8.500 0.8369 -0.0708 -1.1306 +55619TIP3 OH276919 1.981 6.356 9.848 0.0592 -0.4215 0.8462 +55619TIP3 H176920 1.921 6.377 9.776 0.4868 -0.3940 0.4956 +55619TIP3 H276921 1.983 6.436 9.901 0.4861 -0.1023 0.3596 +55620TIP3 OH276922 0.111 0.985 12.522 0.1040 -0.8960 -0.2767 +55620TIP3 H176923 0.175 0.915 12.533 -0.2710 -1.1266 0.4544 +55620TIP3 H276924 0.121 1.011 12.430 -0.8137 -2.9688 -1.0334 +55621TIP3 OH276925 8.181 5.310 14.258 0.1849 -0.1807 0.1397 +55621TIP3 H176926 8.240 5.368 14.305 0.8509 -1.2245 0.5972 +55621TIP3 H276927 8.215 5.222 14.272 -1.9108 -0.9210 1.1079 +55622TIP3 OH276928 3.855 4.120 11.164 0.3685 -0.0117 0.7503 +55622TIP3 H176929 3.928 4.091 11.109 1.9594 -1.1528 3.2758 +55622TIP3 H276930 3.839 4.211 11.138 2.3808 0.1184 -0.1904 +55623TIP3 OH276931 1.651 4.266 8.847 0.2309 0.1642 -0.0490 +55623TIP3 H176932 1.663 4.187 8.899 -1.5921 1.1202 1.9816 +55623TIP3 H276933 1.655 4.338 8.910 -2.2791 1.3871 -1.1242 +55624TIP3 OH276934 11.334 1.731 11.926 0.1360 0.5027 0.0490 +55624TIP3 H176935 11.425 1.713 11.900 0.4182 0.4419 1.0550 +55624TIP3 H276936 11.282 1.667 11.877 0.6908 0.1433 -0.0788 +55625TIP3 OH276937 1.617 3.870 12.600 0.0534 -0.0727 -0.7512 +55625TIP3 H176938 1.620 3.958 12.637 0.2467 -1.1932 2.1673 +55625TIP3 H276939 1.528 3.839 12.618 0.2398 -0.7671 -0.9836 +55626TIP3 OH276940 4.351 7.636 13.197 -0.4955 -0.1353 -0.1553 +55626TIP3 H176941 4.392 7.593 13.122 -0.7376 -0.0555 -0.3347 +55626TIP3 H276942 4.388 7.592 13.274 -0.7083 -0.6332 -0.3358 +55627TIP3 OH276943 0.543 5.398 11.920 -0.3612 -0.2120 0.4367 +55627TIP3 H176944 0.497 5.405 12.004 -0.2009 -2.9613 0.8467 +55627TIP3 H276945 0.604 5.472 11.920 -1.5063 0.8063 1.9676 +55628TIP3 OH276946 3.336 11.053 14.451 0.0108 -0.1758 0.5857 +55628TIP3 H176947 3.324 11.067 14.545 -0.7511 0.6902 0.3801 +55628TIP3 H276948 3.344 11.142 14.415 2.3148 -0.5455 0.0512 +55629TIP3 OH276949 7.842 4.007 14.024 -0.1261 -0.0975 -0.2214 +55629TIP3 H176950 7.893 3.959 13.959 0.0516 -0.3640 0.1136 +55629TIP3 H276951 7.763 3.954 14.036 -0.3222 0.1345 -0.4805 +55630TIP3 OH276952 7.652 6.612 12.875 0.4776 0.0028 0.6496 +55630TIP3 H176953 7.675 6.654 12.957 -0.9317 -0.7890 1.4870 +55630TIP3 H276954 7.558 6.596 12.881 -0.0044 1.4401 -1.8321 +55631TIP3 OH276955 0.150 9.070 8.364 0.2057 -0.6102 0.6237 +55631TIP3 H176956 0.109 8.983 8.361 -0.7925 -0.1566 -2.4273 +55631TIP3 H276957 0.110 9.117 8.291 3.8892 0.9946 -0.5625 +55632TIP3 OH276958 7.372 4.518 11.174 0.2634 -0.1176 -0.0016 +55632TIP3 H176959 7.445 4.482 11.226 1.1156 0.9305 -0.4300 +55632TIP3 H276960 7.346 4.446 11.116 1.1089 -0.4454 0.0090 +55633TIP3 OH276961 10.554 7.937 9.129 -0.2601 -0.5906 -0.0998 +55633TIP3 H176962 10.645 7.914 9.150 -0.0008 -0.1219 -0.6758 +55633TIP3 H276963 10.502 7.896 9.198 0.4553 -0.2569 0.6600 +55634TIP3 OH276964 8.260 6.860 13.439 0.1180 -0.3900 0.3176 +55634TIP3 H176965 8.303 6.861 13.525 -0.8981 -0.1548 0.8316 +55634TIP3 H276966 8.276 6.947 13.403 0.0544 -0.3024 0.5053 +55635TIP3 OH276967 6.809 4.658 13.188 0.1752 0.1461 -0.0445 +55635TIP3 H176968 6.898 4.693 13.199 0.0944 -0.1880 1.8736 +55635TIP3 H276969 6.762 4.728 13.142 1.5670 0.0490 -1.7596 +55636TIP3 OH276970 3.284 8.790 10.229 -0.4859 0.3182 -0.1006 +55636TIP3 H176971 3.378 8.784 10.246 -0.1373 0.6214 -1.7147 +55636TIP3 H276972 3.251 8.847 10.298 0.8387 1.6447 -0.4995 +55637TIP3 OH276973 3.335 4.029 11.492 -0.2127 -0.1754 0.1012 +55637TIP3 H176974 3.361 4.117 11.521 -2.7204 0.3576 0.9721 +55637TIP3 H276975 3.319 4.039 11.398 -1.0215 0.4688 0.2937 +55638TIP3 OH276976 10.825 10.624 8.756 -0.4253 0.2242 0.6675 +55638TIP3 H176977 10.871 10.627 8.840 2.7646 -0.1444 -0.8808 +55638TIP3 H276978 10.839 10.710 8.718 -0.1524 -0.1975 -0.2286 +55639TIP3 OH276979 0.889 7.792 12.430 0.0240 0.4245 -0.0969 +55639TIP3 H176980 0.937 7.848 12.369 0.3129 -0.3686 -0.6133 +55639TIP3 H276981 0.943 7.713 12.437 -1.4537 -0.7250 -1.0970 +55640TIP3 OH276982 4.728 1.883 10.863 0.1614 -0.0241 0.0521 +55640TIP3 H176983 4.781 1.866 10.941 1.1844 -2.6743 -1.1231 +55640TIP3 H276984 4.677 1.803 10.851 0.3247 0.1585 -2.2037 +55641TIP3 OH276985 2.925 2.467 12.641 -0.0638 -0.8197 0.8546 +55641TIP3 H176986 2.902 2.374 12.645 -1.2834 -0.4921 2.2968 +55641TIP3 H276987 2.861 2.510 12.698 -0.8541 1.1948 -1.4232 +55642TIP3 OH276988 0.882 5.742 12.242 0.3085 -0.9792 -0.1856 +55642TIP3 H176989 0.853 5.790 12.164 0.6649 0.1227 0.3388 +55642TIP3 H276990 0.858 5.799 12.315 1.1633 -1.3830 0.4243 +55643TIP3 OH276991 5.259 8.617 11.118 -0.0076 -0.5500 -0.8017 +55643TIP3 H176992 5.287 8.601 11.028 1.0551 1.9563 -0.9964 +55643TIP3 H276993 5.339 8.610 11.169 -0.6964 -2.5496 0.1136 +55644TIP3 OH276994 2.756 5.706 8.547 0.2821 -0.0908 -0.1780 +55644TIP3 H176995 2.770 5.613 8.530 1.8432 0.0726 0.0972 +55644TIP3 H276996 2.830 5.732 8.600 0.7877 1.7004 -1.6677 +55645TIP3 OH276997 11.353 10.162 8.721 0.1908 -0.3466 -0.3967 +55645TIP3 H176998 11.427 10.197 8.771 -0.1889 -1.5487 1.0938 +55645TIP3 H276999 11.359 10.204 8.636 1.2259 1.3440 0.4664 +55646TIP3 OH277000 3.123 6.114 15.153 0.0496 0.0448 0.0989 +55646TIP3 H177001 3.028 6.110 15.137 -0.0651 -0.0592 0.7978 +55646TIP3 H277002 3.137 6.199 15.193 0.1144 -0.3117 0.8572 +55647TIP3 OH277003 1.647 6.846 13.221 -0.3373 0.0197 -0.0712 +55647TIP3 H177004 1.699 6.824 13.144 -1.2571 2.5533 -1.5311 +55647TIP3 H277005 1.701 6.908 13.270 -1.6266 2.2296 -1.3075 +55648TIP3 OH277006 2.696 6.193 9.871 0.4491 -0.0608 0.1136 +55648TIP3 H177007 2.669 6.283 9.891 -2.4271 -0.7679 -0.1857 +55648TIP3 H277008 2.724 6.196 9.780 -0.1883 0.4257 -0.0727 +55649TIP3 OH277009 0.908 4.803 10.076 -0.5248 -0.2964 -0.5384 +55649TIP3 H177010 0.885 4.719 10.116 -1.1454 0.6475 1.1884 +55649TIP3 H277011 0.993 4.825 10.112 -0.0719 -0.4688 -1.4835 +55650TIP3 OH277012 4.784 1.061 12.489 0.7821 0.3738 -0.3460 +55650TIP3 H177013 4.867 1.056 12.536 0.2507 -0.5726 0.5250 +55650TIP3 H277014 4.753 1.150 12.506 1.0511 0.3512 0.3079 +55651TIP3 OH277015 11.164 10.004 10.723 0.2713 -0.7416 -0.2621 +55651TIP3 H177016 11.148 10.057 10.645 1.8041 -0.5807 -0.4893 +55651TIP3 H277017 11.202 10.064 10.787 0.4166 -1.1938 0.0829 +55652TIP3 OH277018 1.929 1.730 10.141 -0.2202 0.3647 -0.1266 +55652TIP3 H177019 1.918 1.812 10.093 -1.1749 0.5447 0.3898 +55652TIP3 H277020 1.972 1.755 10.223 0.1024 0.2564 -0.2620 +55653TIP3 OH277021 3.200 0.234 12.252 -0.6450 0.0725 0.4317 +55653TIP3 H177022 3.279 0.233 12.199 -0.6618 0.6459 0.3956 +55653TIP3 H277023 3.188 0.326 12.276 -0.3900 -0.2265 1.7958 +55654TIP3 OH277024 2.114 2.972 11.537 0.0623 0.0143 0.1358 +55654TIP3 H177025 2.034 2.950 11.490 0.3144 -1.6406 0.4050 +55654TIP3 H277026 2.175 3.000 11.468 -0.7502 1.3700 -0.0565 +55655TIP3 OH277027 2.029 3.738 7.915 0.0333 -0.0711 0.5825 +55655TIP3 H177028 2.096 3.670 7.909 -0.4346 -0.5352 0.6049 +55655TIP3 H277029 2.029 3.779 7.829 0.1278 -0.2774 0.4835 +55656TIP3 OH277030 8.172 4.277 9.264 -0.1410 0.0749 -0.4010 +55656TIP3 H177031 8.142 4.242 9.180 0.8793 0.0818 -0.7800 +55656TIP3 H277032 8.195 4.199 9.316 0.5735 0.1079 -0.6529 +55657TIP3 OH277033 4.129 8.890 13.893 0.3147 0.3836 -0.1250 +55657TIP3 H177034 4.183 8.867 13.817 0.4421 -0.9657 0.3417 +55657TIP3 H277035 4.057 8.827 13.891 -0.1950 0.9375 0.3510 +55658TIP3 OH277036 10.747 4.853 13.169 -0.7128 -0.0418 -0.3813 +55658TIP3 H177037 10.726 4.894 13.085 -0.7811 0.7737 0.0242 +55658TIP3 H277038 10.668 4.865 13.222 -1.0483 -1.4482 -0.5162 +55659TIP3 OH277039 4.719 10.681 9.561 0.4331 0.2390 -0.2292 +55659TIP3 H177040 4.795 10.726 9.523 0.5074 0.0438 -0.3128 +55659TIP3 H277041 4.741 10.670 9.653 -0.9069 3.2258 0.5682 +55660TIP3 OH277042 10.524 11.341 9.782 -0.1710 -0.5691 0.2281 +55660TIP3 H177043 10.558 11.420 9.824 1.3631 -0.8799 -0.3808 +55660TIP3 H277044 10.572 11.335 9.700 -1.9462 -0.8708 -0.8411 +55661TIP3 OH277045 10.412 4.275 14.607 -0.1154 -0.9580 -0.3940 +55661TIP3 H177046 10.404 4.291 14.701 -0.6625 2.5734 -0.8981 +55661TIP3 H277047 10.462 4.194 14.600 0.3912 -1.0514 2.9288 +55662TIP3 OH277048 4.737 1.358 12.527 0.1835 -0.5155 -0.5477 +55662TIP3 H177049 4.784 1.361 12.610 1.6423 -1.3205 -1.3134 +55662TIP3 H277050 4.645 1.359 12.552 0.5509 1.2782 0.9967 +55663TIP3 OH277051 2.485 3.859 13.774 0.0498 0.5393 -0.5202 +55663TIP3 H177052 2.434 3.875 13.854 0.3035 0.2618 -0.3025 +55663TIP3 H277053 2.433 3.900 13.705 -1.4507 -1.3550 -0.6010 +55664TIP3 OH277054 3.263 8.358 8.430 0.0088 -0.4507 -0.2411 +55664TIP3 H177055 3.346 8.312 8.418 -0.3807 -1.5396 1.0065 +55664TIP3 H277056 3.199 8.303 8.387 -0.4989 -1.2495 1.4682 +55665TIP3 OH277057 1.943 3.580 12.468 0.2015 0.1857 -0.3493 +55665TIP3 H177058 2.028 3.569 12.425 -0.6887 -0.4470 -2.0202 +55665TIP3 H277059 1.912 3.490 12.483 -0.8403 0.3822 -1.1859 +55666TIP3 OH277060 4.791 2.572 14.691 0.0169 -0.2520 -0.2902 +55666TIP3 H177061 4.803 2.555 14.784 -0.7440 0.8890 0.0318 +55666TIP3 H277062 4.735 2.501 14.661 -0.6549 -0.0256 0.3794 +55667TIP3 OH277063 10.653 5.486 14.349 -0.3261 0.2988 0.3720 +55667TIP3 H177064 10.590 5.556 14.365 -0.5905 -0.0330 0.8028 +55667TIP3 H277065 10.703 5.516 14.273 -0.7902 0.7119 0.2209 +55668TIP3 OH277066 5.930 6.062 15.635 0.7051 -0.2166 0.2822 +55668TIP3 H177067 5.900 6.143 15.677 0.9017 -0.9312 1.8625 +55668TIP3 H277068 6.013 6.086 15.594 0.7779 0.3810 0.7671 +55669TIP3 OH277069 2.784 1.889 10.741 -0.4204 -0.1639 0.5529 +55669TIP3 H177070 2.803 1.826 10.672 -1.6521 0.3794 -0.3206 +55669TIP3 H277071 2.834 1.967 10.716 -1.3133 0.2294 -0.0779 +55670TIP3 OH277072 4.372 2.783 12.392 -0.5176 0.0296 0.4761 +55670TIP3 H177073 4.445 2.829 12.352 -0.3291 -0.5410 0.1486 +55670TIP3 H277074 4.302 2.848 12.397 -0.8177 -0.0807 -1.5250 +55671TIP3 OH277075 1.625 5.918 13.987 -0.1598 -0.8729 -0.1224 +55671TIP3 H177076 1.675 5.842 14.016 0.2756 -1.6890 -2.7086 +55671TIP3 H277077 1.666 5.943 13.904 -0.1473 2.3676 0.7328 +55672TIP3 OH277078 10.729 5.557 8.290 -0.4400 0.1529 -0.0888 +55672TIP3 H177079 10.637 5.574 8.310 -0.5805 -0.1785 -0.4528 +55672TIP3 H277080 10.744 5.467 8.322 -0.9558 -0.8213 -2.4024 +55673TIP3 OH277081 8.379 3.970 15.021 -0.0104 0.1885 0.0006 +55673TIP3 H177082 8.460 3.972 14.971 -0.2020 1.7187 -0.3062 +55673TIP3 H277083 8.336 3.888 14.996 0.6470 0.1810 -1.1188 +55674TIP3 OH277084 10.288 7.864 8.513 0.2028 0.2920 -0.0632 +55674TIP3 H177085 10.197 7.871 8.540 0.3714 1.8696 0.1614 +55674TIP3 H277086 10.325 7.798 8.572 -0.4428 0.7018 0.8223 +55675TIP3 OH277087 3.147 5.757 14.160 0.0430 -0.0704 -0.6159 +55675TIP3 H177088 3.230 5.796 14.136 -0.1035 0.1500 -0.7614 +55675TIP3 H277089 3.168 5.665 14.176 0.6919 0.3355 1.1936 +55676TIP3 OH277090 0.165 1.470 11.421 -0.0174 -0.5384 -0.1898 +55676TIP3 H177091 0.178 1.381 11.388 -3.0029 -1.1587 0.0300 +55676TIP3 H277092 0.071 1.478 11.433 0.1604 2.6149 0.0352 +55677TIP3 OH277093 10.550 5.061 9.968 -0.5787 -0.1245 0.3818 +55677TIP3 H177094 10.632 5.013 9.959 -1.4000 -1.3501 -0.8725 +55677TIP3 H277095 10.482 4.997 9.949 -1.8148 1.0480 0.6902 +55678TIP3 OH277096 5.965 8.861 13.529 -0.0886 0.4864 -0.2856 +55678TIP3 H177097 5.940 8.866 13.437 -0.5534 1.0709 -0.1311 +55678TIP3 H277098 6.031 8.929 13.540 1.2877 -0.7470 -0.5824 +55679TIP3 OH277099 9.086 2.800 11.852 -0.4016 -0.6266 -0.3207 +55679TIP3 H177100 9.065 2.806 11.759 0.9541 -0.3502 -0.6399 +55679TIP3 H277101 9.103 2.707 11.867 -0.4493 -0.6470 -0.3915 +55680TIP3 OH277102 1.082 8.230 13.064 -0.2636 0.1094 0.4885 +55680TIP3 H177103 1.148 8.283 13.109 1.2486 0.5373 -1.9831 +55680TIP3 H277104 1.020 8.293 13.029 -1.3942 -0.2127 1.8335 +55681TIP3 OH277105 10.698 2.367 10.573 -0.4982 -0.1979 -0.0651 +55681TIP3 H177106 10.790 2.391 10.573 -0.8705 1.3229 0.1701 +55681TIP3 H277107 10.651 2.450 10.579 -1.8897 -0.9403 -0.1577 +55682TIP3 OH277108 3.774 5.171 11.332 -0.9931 -0.4916 -0.0204 +55682TIP3 H177109 3.735 5.237 11.275 -2.0774 -2.4285 -1.6996 +55682TIP3 H277110 3.727 5.179 11.415 -1.8273 0.1872 -0.5436 +55683TIP3 OH277111 3.182 7.518 9.541 0.7768 0.6833 0.6131 +55683TIP3 H177112 3.110 7.551 9.486 1.1083 -0.1062 -0.3333 +55683TIP3 H277113 3.171 7.562 9.625 -0.4839 0.9966 0.3007 +55684TIP3 OH277114 6.658 1.109 14.418 0.0869 -0.8739 0.5027 +55684TIP3 H177115 6.609 1.172 14.364 2.5789 -0.3374 -1.3044 +55684TIP3 H277116 6.645 1.025 14.375 0.0839 -0.8797 0.5148 +55685TIP3 OH277117 6.530 10.856 13.818 0.4162 0.0033 -0.1026 +55685TIP3 H177118 6.584 10.794 13.869 1.6731 0.5392 -0.7308 +55685TIP3 H277119 6.589 10.886 13.749 -0.6908 0.6947 -0.7583 +55686TIP3 OH277120 9.775 3.734 12.638 0.8308 0.4095 -0.3013 +55686TIP3 H177121 9.680 3.723 12.633 0.6144 0.2647 2.5316 +55686TIP3 H277122 9.788 3.829 12.631 0.6490 0.3305 -2.1031 +55687TIP3 OH277123 7.738 2.613 7.874 0.0814 0.3207 0.4508 +55687TIP3 H177124 7.817 2.611 7.820 -0.6528 0.5245 -0.6708 +55687TIP3 H277125 7.727 2.523 7.904 0.9450 0.3690 0.9437 +55688TIP3 OH277126 9.537 5.484 11.678 -0.1070 -0.0141 -0.4759 +55688TIP3 H177127 9.528 5.473 11.583 -0.9147 -0.2873 -0.3783 +55688TIP3 H277128 9.562 5.398 11.710 1.3415 0.3580 -0.5587 +55689TIP3 OH277129 7.053 10.345 10.679 -0.1079 -0.6199 -0.2381 +55689TIP3 H177130 6.964 10.376 10.664 0.2808 1.1381 0.8106 +55689TIP3 H277131 7.061 10.339 10.775 1.0399 -0.2839 -0.2940 +55690TIP3 OH277132 6.961 5.859 14.101 -0.1775 0.0361 0.0794 +55690TIP3 H177133 7.041 5.873 14.050 0.0946 -1.8204 -0.0690 +55690TIP3 H277134 6.941 5.766 14.090 -1.9439 0.2914 0.7368 +55691TIP3 OH277135 4.102 10.635 12.907 -0.2376 -0.4105 -0.5820 +55691TIP3 H177136 4.044 10.649 12.832 0.7143 -0.2913 -1.3190 +55691TIP3 H277137 4.107 10.540 12.915 1.0862 -0.4844 -1.8523 +55692TIP3 OH277138 4.224 1.350 13.163 0.1099 0.2050 0.1308 +55692TIP3 H177139 4.310 1.325 13.131 -0.7453 0.2838 -2.5143 +55692TIP3 H277140 4.222 1.446 13.152 -0.9760 0.0063 -1.8523 +55693TIP3 OH277141 2.895 6.974 10.328 -0.3707 -0.4031 -0.4002 +55693TIP3 H177142 2.830 6.907 10.310 -0.9377 -0.4330 1.4749 +55693TIP3 H277143 2.843 7.051 10.352 0.2854 0.2225 -0.9597 +55694TIP3 OH277144 3.449 0.778 12.061 0.2140 0.3249 0.0677 +55694TIP3 H177145 3.394 0.823 12.125 0.3553 -1.3508 1.4438 +55694TIP3 H277146 3.421 0.687 12.064 0.6069 0.0854 -1.9033 +55695TIP3 OH277147 3.624 4.054 11.520 0.5422 -0.0346 -0.4380 +55695TIP3 H177148 3.656 3.968 11.549 -0.3980 -0.5794 -0.9543 +55695TIP3 H277149 3.530 4.043 11.513 0.5476 0.6219 -1.8884 +55696TIP3 OH277150 6.116 2.157 8.384 0.3945 0.0873 -0.5595 +55696TIP3 H177151 6.127 2.233 8.328 1.3429 0.0376 -0.4530 +55696TIP3 H277152 6.204 2.119 8.392 0.3939 0.3906 1.3833 +55697TIP3 OH277153 11.117 2.652 12.305 -0.1873 0.0895 -0.3078 +55697TIP3 H177154 11.151 2.679 12.220 0.4120 1.0628 0.2220 +55697TIP3 H277155 11.100 2.558 12.295 2.8238 -0.5353 -0.5953 +55698TIP3 OH277156 10.301 1.323 9.685 -0.3624 -0.1583 0.3288 +55698TIP3 H177157 10.329 1.289 9.600 1.8806 0.7163 0.6408 +55698TIP3 H277158 10.358 1.279 9.748 -2.9481 -1.9192 1.6568 +55699TIP3 OH277159 9.429 2.651 14.630 -0.3277 -0.5365 0.0840 +55699TIP3 H177160 9.423 2.622 14.721 0.3979 -2.3769 -0.4051 +55699TIP3 H277161 9.397 2.742 14.631 0.8060 -0.0903 2.3670 +55700TIP3 OH277162 7.135 5.074 11.749 -0.0874 0.5734 -0.1882 +55700TIP3 H177163 7.058 5.022 11.729 -1.5138 2.8806 -1.0352 +55700TIP3 H277164 7.204 5.010 11.768 -2.1039 -1.5471 0.2980 +55701TIP3 OH277165 5.643 9.141 8.619 -0.1401 -0.4214 -0.5669 +55701TIP3 H177166 5.613 9.055 8.590 0.1218 -0.4078 -0.8931 +55701TIP3 H277167 5.729 9.124 8.657 0.0166 -0.2717 -0.8502 +55702TIP3 OH277168 0.171 2.040 11.441 0.3177 -0.2160 0.3297 +55702TIP3 H177169 0.081 2.048 11.410 0.3543 -3.1109 -0.7769 +55702TIP3 H277170 0.212 2.123 11.416 -2.0975 1.4313 1.3735 +55703TIP3 OH277171 2.054 4.966 12.905 0.1078 0.1071 0.1365 +55703TIP3 H177172 2.135 4.923 12.877 0.0084 0.1298 -0.1939 +55703TIP3 H277173 2.028 4.919 12.985 -1.0612 -1.8062 -1.2807 +55704TIP3 OH277174 4.033 0.946 8.491 -0.1891 0.0301 0.6939 +55704TIP3 H177175 4.117 0.928 8.448 -0.2181 0.9452 0.2190 +55704TIP3 H277176 4.056 0.966 8.582 -0.2971 -3.9310 1.7592 +55705TIP3 OH277177 5.481 5.592 15.578 -0.3437 0.0438 0.5409 +55705TIP3 H177178 5.484 5.665 15.641 -0.4815 0.6761 -0.1706 +55705TIP3 H277179 5.542 5.527 15.615 0.1918 0.7385 0.9185 +55706TIP3 OH277180 10.673 6.347 8.953 -0.6158 0.5924 -0.4775 +55706TIP3 H177181 10.598 6.399 8.924 -1.2890 -0.6042 -0.9295 +55706TIP3 H277182 10.715 6.317 8.873 -1.8058 -1.7552 -0.3219 +55707TIP3 OH277183 6.098 3.394 7.881 -0.5850 -0.3478 0.9035 +55707TIP3 H177184 6.137 3.315 7.842 -0.8889 0.1019 -0.3756 +55707TIP3 H277185 6.171 3.438 7.923 -0.0251 -0.3744 -0.0063 +55708TIP3 OH277186 11.400 2.010 11.682 0.0667 -0.2717 0.0521 +55708TIP3 H177187 11.488 1.976 11.698 -0.1656 -0.8039 0.2477 +55708TIP3 H277188 11.366 2.032 11.768 -0.4722 -1.3226 0.1315 +55709TIP3 OH277189 5.497 7.350 13.807 0.7120 0.0374 -0.3717 +55709TIP3 H177190 5.488 7.349 13.712 0.4667 0.4694 -0.3561 +55709TIP3 H277191 5.411 7.378 13.839 0.9343 0.3563 -0.0465 +55710TIP3 OH277192 4.923 9.994 8.226 -0.0862 0.2317 0.4727 +55710TIP3 H177193 5.015 10.009 8.206 -0.1405 -1.0544 -0.8855 +55710TIP3 H277194 4.888 9.950 8.149 -1.4369 -0.8298 1.6332 +55711TIP3 OH277195 9.478 4.687 11.882 0.1083 0.2006 0.8649 +55711TIP3 H177196 9.549 4.704 11.944 -0.6163 0.5863 1.6177 +55711TIP3 H277197 9.467 4.592 11.882 1.4288 0.0129 -0.2066 +55712TIP3 OH277198 9.207 8.495 11.527 -0.3857 -0.1538 -0.3130 +55712TIP3 H177199 9.140 8.525 11.466 -0.8709 0.0979 0.3223 +55712TIP3 H277200 9.282 8.552 11.510 -0.3207 -0.4577 -1.0507 +55713TIP3 OH277201 0.060 8.973 14.343 0.2014 0.0156 0.0172 +55713TIP3 H177202 0.135 8.917 14.362 -0.3392 0.0364 2.7389 +55713TIP3 H277203 0.087 9.024 14.267 1.7003 -2.1135 -0.9796 +55714TIP3 OH277204 2.737 3.661 13.821 -0.2828 -0.3042 -0.5534 +55714TIP3 H177205 2.712 3.753 13.830 -0.8064 -0.4524 -0.4216 +55714TIP3 H277206 2.661 3.613 13.855 0.4534 -0.7704 0.4782 +55715TIP3 OH277207 8.685 5.532 12.975 -0.7142 0.1631 0.0888 +55715TIP3 H177208 8.673 5.499 12.886 -2.1836 -0.3254 0.4273 +55715TIP3 H277209 8.723 5.458 13.023 0.0147 0.4041 -0.1105 +55716TIP3 OH277210 7.944 5.721 11.686 -0.3842 -0.0372 -0.2241 +55716TIP3 H177211 7.881 5.661 11.645 -0.2169 0.6484 -1.5366 +55716TIP3 H277212 7.989 5.667 11.750 -1.4565 -0.8592 -0.1227 +55717TIP3 OH277213 2.518 8.431 14.696 -0.6600 -0.0679 0.2878 +55717TIP3 H177214 2.585 8.500 14.696 0.4341 -1.1132 0.1872 +55717TIP3 H277215 2.436 8.479 14.684 -0.1017 1.3836 1.8168 +55718TIP3 OH277216 9.831 6.342 11.349 -0.4042 -0.7710 0.2085 +55718TIP3 H177217 9.895 6.350 11.419 -1.3676 -1.5594 1.2193 +55718TIP3 H277218 9.831 6.428 11.307 2.6929 -1.2836 -1.1192 +55719TIP3 OH277219 3.067 6.915 10.960 0.5190 0.0723 0.0462 +55719TIP3 H177220 3.102 6.967 10.888 0.6966 0.4610 0.4036 +55719TIP3 H277221 3.095 6.962 11.039 -2.2568 1.3771 0.3687 +55720TIP3 OH277222 9.251 3.300 14.356 -0.2205 -0.4959 0.1489 +55720TIP3 H177223 9.230 3.390 14.383 -2.1350 -1.0512 0.6576 +55720TIP3 H277224 9.271 3.255 14.438 -0.4663 -0.8191 0.0317 +55721TIP3 OH277225 4.860 6.136 10.372 0.1192 -0.1731 -0.3052 +55721TIP3 H177226 4.820 6.095 10.294 -1.1254 0.9903 -0.3166 +55721TIP3 H277227 4.814 6.096 10.445 -1.0165 1.0448 -0.3116 +55722TIP3 OH277228 1.763 3.485 11.612 0.0601 -0.5944 -0.1931 +55722TIP3 H177229 1.818 3.416 11.648 0.5974 -0.1081 -0.0717 +55722TIP3 H277230 1.692 3.438 11.568 -0.5778 -1.2010 1.4053 +55723TIP3 OH277231 10.527 3.919 10.054 -0.2153 -0.2650 0.1178 +55723TIP3 H177232 10.599 3.857 10.056 -0.2203 -0.2859 -0.4482 +55723TIP3 H277233 10.470 3.888 9.984 0.8121 1.5312 -1.5905 +55724TIP3 OH277234 1.384 5.402 12.219 -0.1976 0.3306 -0.4208 +55724TIP3 H177235 1.480 5.401 12.207 -0.2025 -0.3629 -0.4184 +55724TIP3 H277236 1.372 5.399 12.314 -0.2237 -0.0708 -0.4349 +55725TIP3 OH277237 3.321 11.137 11.099 0.2093 0.0998 -0.4411 +55725TIP3 H177238 3.399 11.086 11.076 -0.3247 0.3021 -2.9692 +55725TIP3 H277239 3.291 11.173 11.015 -2.2328 0.5629 0.5723 +55726TIP3 OH277240 5.550 4.553 10.905 -0.6426 -0.4864 0.7692 +55726TIP3 H177241 5.551 4.460 10.927 -0.5545 -0.4272 1.0262 +55726TIP3 H277242 5.542 4.597 10.989 -0.0576 -0.2475 0.7063 +55727TIP3 OH277243 8.249 8.006 13.160 -0.0010 0.2362 -0.4181 +55727TIP3 H177244 8.212 8.090 13.134 1.6607 1.2490 0.3226 +55727TIP3 H277245 8.238 8.004 13.256 -0.0122 -0.3841 -0.4275 +55728TIP3 OH277246 10.184 6.475 13.539 -0.0055 0.5785 -0.2996 +55728TIP3 H177247 10.223 6.453 13.623 -0.9135 -0.0586 -0.0237 +55728TIP3 H277248 10.157 6.390 13.503 -0.4537 0.9322 -0.8109 +55729TIP3 OH277249 3.966 2.475 10.784 -0.0565 0.3366 0.0882 +55729TIP3 H177250 3.918 2.402 10.743 -0.2909 0.3321 0.3649 +55729TIP3 H277251 3.954 2.461 10.878 -0.9207 1.2791 0.1318 +55730TIP3 OH277252 8.880 4.650 10.031 0.2183 -0.1526 -0.4240 +55730TIP3 H177253 8.957 4.706 10.035 0.2740 -0.2855 1.7554 +55730TIP3 H277254 8.807 4.708 10.051 0.2638 -0.7430 1.7258 +55731TIP3 OH277255 4.170 7.368 15.165 -0.2367 0.4991 0.4155 +55731TIP3 H177256 4.164 7.434 15.234 1.2736 0.2451 0.8294 +55731TIP3 H277257 4.086 7.373 15.119 -0.7438 1.6112 1.4181 +55732TIP3 OH277258 5.949 6.316 13.408 0.3660 0.1984 -0.0135 +55732TIP3 H177259 6.007 6.243 13.430 0.4109 0.2395 0.0056 +55732TIP3 H277260 5.953 6.321 13.313 0.9683 0.6676 0.0320 +55733TIP3 OH277261 11.130 3.416 11.982 0.1451 -0.4539 -0.0553 +55733TIP3 H177262 11.113 3.328 11.949 -0.2994 -0.4990 0.2878 +55733TIP3 H277263 11.198 3.451 11.923 -1.6200 0.0080 -1.9184 +55734TIP3 OH277264 0.674 10.545 14.694 -0.2745 0.0480 -0.5757 +55734TIP3 H177265 0.768 10.533 14.677 0.1823 -0.3754 1.8839 +55734TIP3 H277266 0.667 10.632 14.732 -0.4927 -0.7819 1.3955 +55735TIP3 OH277267 9.205 1.488 9.926 0.2959 -0.0487 -0.0784 +55735TIP3 H177268 9.212 1.404 9.972 1.6242 1.1703 2.1260 +55735TIP3 H277269 9.247 1.472 9.841 0.0270 -1.7364 0.0676 +55736TIP3 OH277270 3.330 3.138 12.536 0.2465 0.3021 0.0062 +55736TIP3 H177271 3.342 3.229 12.562 0.5081 0.6749 -1.3791 +55736TIP3 H277272 3.308 3.141 12.443 -0.6061 -1.0034 0.1327 +55737TIP3 OH277273 6.423 5.852 12.968 -0.2238 -0.1605 0.1029 +55737TIP3 H177274 6.336 5.879 12.940 -1.3283 -0.2356 3.0900 +55737TIP3 H277275 6.473 5.934 12.972 -1.1733 0.3916 1.4337 +55738TIP3 OH277276 1.045 11.034 11.731 0.5054 0.2015 -0.4652 +55738TIP3 H177277 1.027 10.957 11.784 -0.4550 0.5409 -0.2845 +55738TIP3 H277278 1.111 11.083 11.780 1.4259 -0.6825 -0.7747 +55739TIP3 OH277279 8.588 1.415 11.427 -0.0300 -0.5275 0.0332 +55739TIP3 H177280 8.498 1.392 11.406 -0.5487 0.0698 1.4582 +55739TIP3 H277281 8.631 1.332 11.446 -0.8708 -0.6865 1.4055 +55740TIP3 OH277282 2.763 2.241 10.795 -0.3877 0.1140 0.4046 +55740TIP3 H177283 2.816 2.321 10.801 0.7235 -0.5196 -0.5273 +55740TIP3 H277284 2.672 2.272 10.798 -0.0004 1.5325 -1.0192 +55741TIP3 OH277285 10.534 0.637 11.762 0.4432 0.0414 0.1629 +55741TIP3 H177286 10.522 0.730 11.777 1.2604 -0.1919 2.7741 +55741TIP3 H277287 10.469 0.594 11.818 0.9002 -0.9627 -0.0379 +55742TIP3 OH277288 4.017 0.958 11.004 -0.4651 -0.5190 0.1921 +55742TIP3 H177289 3.967 0.963 10.922 0.2838 -1.5476 -0.3525 +55742TIP3 H277290 4.028 0.864 11.019 2.6102 -0.3795 -0.5441 +55743TIP3 OH277291 5.334 3.253 11.604 -0.1273 -0.5188 0.2003 +55743TIP3 H177292 5.427 3.244 11.584 -0.3334 -0.6286 -0.7432 +55743TIP3 H277293 5.289 3.212 11.530 -0.9348 0.5485 0.0764 +55744TIP3 OH277294 2.508 9.617 8.614 0.1249 0.0439 -0.1975 +55744TIP3 H177295 2.451 9.586 8.544 0.4245 -1.1811 0.0736 +55744TIP3 H277296 2.470 9.582 8.694 0.4531 0.4200 0.1301 +55745TIP3 OH277297 5.465 0.428 11.981 -0.0587 -0.2590 -0.5073 +55745TIP3 H177298 5.532 0.361 11.996 0.6919 0.8262 1.1895 +55745TIP3 H277299 5.384 0.387 12.010 0.3338 -0.5866 0.1639 +55746TIP3 OH277300 1.529 10.967 12.604 0.7122 0.5418 -0.8242 +55746TIP3 H177301 1.559 11.031 12.539 0.1831 2.9240 1.1151 +55746TIP3 H277302 1.540 11.011 12.688 -1.3898 -1.2378 0.5101 +55747TIP3 OH277303 7.598 11.301 12.996 -0.1343 -0.5689 0.2710 +55747TIP3 H177304 7.525 11.241 13.008 -1.5759 0.7804 -1.3288 +55747TIP3 H277305 7.557 11.387 12.985 1.7886 0.5029 0.9674 +55748TIP3 OH277306 8.454 6.563 13.513 0.2357 -0.4150 -0.2323 +55748TIP3 H177307 8.528 6.582 13.570 -1.4136 -0.9607 2.2369 +55748TIP3 H277308 8.398 6.640 13.519 -1.1166 -1.4370 0.8832 +55749TIP3 OH277309 10.629 6.229 12.440 0.3850 0.2423 -0.6464 +55749TIP3 H177310 10.656 6.181 12.362 -0.2205 0.6314 -1.1114 +55749TIP3 H277311 10.631 6.165 12.511 -1.1005 -0.6572 -1.3853 +55750TIP3 OH277312 9.445 9.684 7.604 -0.2373 0.4995 0.3688 +55750TIP3 H177313 9.481 9.623 7.540 -0.8934 -0.0683 0.5244 +55750TIP3 H277314 9.418 9.760 7.553 1.8177 1.2438 0.3394 +55751TIP3 OH277315 10.039 5.792 8.806 0.0665 0.1213 -0.3485 +55751TIP3 H177316 10.001 5.877 8.785 -0.0742 -0.0050 -0.6030 +55751TIP3 H277317 10.122 5.813 8.849 0.0786 0.3855 -0.5037 +55752TIP3 OH277318 7.117 7.908 14.557 -0.4408 0.0487 0.7523 +55752TIP3 H177319 7.115 7.991 14.509 0.1530 0.2542 1.0664 +55752TIP3 H277320 7.210 7.887 14.564 -0.5441 -0.2021 1.4255 +55753TIP3 OH277321 4.855 5.456 12.073 -0.7937 0.7269 -0.4779 +55753TIP3 H177322 4.927 5.512 12.104 0.4580 -2.0738 2.1460 +55753TIP3 H277323 4.897 5.396 12.011 -0.9113 -0.5046 0.5858 +55754TIP3 OH277324 7.434 10.450 7.952 0.0389 -0.0656 0.2872 +55754TIP3 H177325 7.455 10.468 8.044 -0.1471 0.5017 0.2193 +55754TIP3 H277326 7.504 10.492 7.903 0.2501 -0.5415 0.1695 +55755TIP3 OH277327 0.263 8.677 7.910 -0.6811 0.3259 -0.1950 +55755TIP3 H177328 0.222 8.635 7.834 0.4971 2.2749 -2.0114 +55755TIP3 H277329 0.356 8.682 7.888 0.0809 -0.8725 2.3308 +55756TIP3 OH277330 7.493 9.727 12.646 -0.7690 0.1411 -0.3775 +55756TIP3 H177331 7.481 9.660 12.579 -0.4117 -0.6456 0.3270 +55756TIP3 H277332 7.578 9.708 12.685 -0.3900 1.3827 -0.5758 +55757TIP3 OH277333 0.895 4.576 12.108 -0.2961 0.0992 0.1664 +55757TIP3 H177334 0.911 4.651 12.049 0.3906 -0.2184 -0.0599 +55757TIP3 H277335 0.876 4.616 12.193 -0.9338 0.5557 -0.1815 +55758TIP3 OH277336 5.319 10.192 9.785 0.2975 -0.3261 -0.4709 +55758TIP3 H177337 5.376 10.159 9.855 0.4176 -1.2078 -0.9667 +55758TIP3 H277338 5.236 10.209 9.829 0.4427 -0.6339 -0.0631 +55759TIP3 OH277339 8.829 8.968 11.383 -0.4248 -0.3931 -0.0262 +55759TIP3 H177340 8.844 9.062 11.391 1.0363 -0.4800 -1.2729 +55759TIP3 H277341 8.912 8.927 11.408 -0.4094 -1.2326 -1.3498 +55760TIP3 OH277342 2.075 2.897 6.803 0.1139 -0.3824 0.4509 +55760TIP3 H177343 2.022 2.819 6.785 -0.2806 -0.1373 0.5590 +55760TIP3 H277344 2.062 2.914 6.896 3.3739 -2.5806 1.4915 +55761TIP3 OH277345 8.013 10.398 14.127 -0.1105 -0.8125 0.0153 +55761TIP3 H177346 8.009 10.318 14.179 -0.7267 0.1556 1.5076 +55761TIP3 H277347 8.099 10.394 14.084 -0.1780 -2.3065 -0.0211 +55762TIP3 OH277348 10.644 6.487 11.568 0.1622 -0.0202 0.3514 +55762TIP3 H177349 10.726 6.503 11.616 0.3830 0.2159 -0.1016 +55762TIP3 H277350 10.591 6.435 11.629 0.4854 0.1757 0.8085 +55763TIP3 OH277351 2.585 8.760 13.630 0.2422 -0.6798 0.2039 +55763TIP3 H177352 2.566 8.738 13.721 1.0065 0.4398 0.6637 +55763TIP3 H277353 2.632 8.683 13.596 1.9679 -0.2469 1.4506 +55764TIP3 OH277354 8.584 10.017 9.927 0.1837 0.1328 -0.0597 +55764TIP3 H177355 8.671 10.020 9.887 0.2931 -0.7069 0.1036 +55764TIP3 H277356 8.524 10.002 9.854 0.1343 1.0819 -0.2207 +55765TIP3 OH277357 6.618 2.982 14.261 -0.1228 -0.2988 0.0120 +55765TIP3 H177358 6.561 2.951 14.331 -1.9056 -0.0322 -1.2461 +55765TIP3 H277359 6.616 3.078 14.269 1.2145 -0.3097 0.7353 +55766TIP3 OH277360 4.107 7.134 10.819 0.1242 -0.5663 0.4489 +55766TIP3 H177361 4.190 7.160 10.778 0.1067 1.7228 1.6655 +55766TIP3 H277362 4.131 7.065 10.880 0.3569 -3.0708 -2.2941 +55767TIP3 OH277363 2.889 3.760 11.294 0.5015 -0.0339 0.0444 +55767TIP3 H177364 2.915 3.810 11.371 0.7302 -0.7415 0.4370 +55767TIP3 H277365 2.925 3.673 11.308 -0.8776 -0.6610 -0.0631 +55768TIP3 OH277366 4.682 10.728 13.543 -0.1036 -0.6423 0.0662 +55768TIP3 H177367 4.632 10.647 13.535 -1.6735 -0.0346 2.4500 +55768TIP3 H277368 4.733 10.716 13.623 3.2520 -0.9702 -1.9316 +55769TIP3 OH277369 11.277 8.724 12.796 -0.2482 -0.3033 -0.2883 +55769TIP3 H177370 11.293 8.807 12.841 0.2612 -1.4205 1.7609 +55769TIP3 H277371 11.189 8.732 12.761 -0.2428 1.0625 -0.0604 +55770TIP3 OH277372 0.756 7.725 13.723 0.2831 -0.1136 -0.2369 +55770TIP3 H177373 0.805 7.797 13.762 -2.0950 1.7990 -0.5763 +55770TIP3 H277374 0.740 7.752 13.633 -0.1760 -1.3217 -0.5422 +55771TIP3 OH277375 1.160 7.818 13.245 -0.1074 0.2458 0.3822 +55771TIP3 H177376 1.217 7.893 13.259 0.3461 -0.1250 0.5712 +55771TIP3 H277377 1.109 7.840 13.168 1.3788 -0.0312 -0.7297 +55772TIP3 OH277378 4.266 11.347 10.111 -0.6822 -0.2363 0.2603 +55772TIP3 H177379 4.329 11.276 10.105 -0.7700 -0.3275 0.4061 +55772TIP3 H277380 4.206 11.332 10.038 -0.9698 -0.5805 0.5568 +55773TIP3 OH277381 10.566 4.093 9.793 0.9528 0.3866 -0.3263 +55773TIP3 H177382 10.472 4.091 9.776 0.8773 0.7443 0.0350 +55773TIP3 H277383 10.601 4.022 9.740 0.2327 -1.0920 1.0855 +55774TIP3 OH277384 0.269 8.332 14.871 -0.2296 0.3082 0.3328 +55774TIP3 H177385 0.199 8.346 14.934 0.6344 -0.5409 1.5417 +55774TIP3 H277386 0.270 8.237 14.857 0.5949 0.3210 0.2405 +55775TIP3 OH277387 8.285 3.209 12.279 -0.0082 0.4080 0.1086 +55775TIP3 H177388 8.332 3.131 12.250 -0.7885 0.3965 -1.1630 +55775TIP3 H277389 8.340 3.282 12.250 -0.5750 0.3847 -1.0600 +55776TIP3 OH277390 0.751 3.125 9.152 0.0454 -0.1709 0.8534 +55776TIP3 H177391 0.705 3.161 9.228 0.3276 -0.2138 1.0469 +55776TIP3 H277392 0.686 3.067 9.111 -0.4133 0.5581 0.5285 +55777TIP3 OH277393 1.469 8.045 12.149 0.3181 -0.3460 -0.7579 +55777TIP3 H177394 1.422 8.087 12.221 -2.1098 -1.3489 -1.6495 +55777TIP3 H277395 1.487 7.956 12.181 2.4220 0.2274 -0.1491 +55778TIP3 OH277396 7.643 8.642 11.514 -0.3927 0.1925 -0.2165 +55778TIP3 H177397 7.552 8.622 11.539 -0.4939 0.1786 -0.5906 +55778TIP3 H277398 7.694 8.621 11.592 -0.8953 1.6921 0.5611 +55779TIP3 OH277399 2.213 4.482 7.665 0.1372 -1.0976 0.2101 +55779TIP3 H177400 2.225 4.563 7.714 -1.0121 0.0122 -1.2627 +55779TIP3 H277401 2.268 4.492 7.588 -0.4031 -1.4802 -0.2351 +55780TIP3 OH277402 7.457 6.057 10.631 -0.7127 -0.1834 -0.0175 +55780TIP3 H177403 7.462 5.984 10.693 -0.7700 -0.9360 -0.8702 +55780TIP3 H277404 7.540 6.055 10.584 -1.1180 -0.3782 -0.7599 +55781TIP3 OH277405 11.010 6.219 14.090 0.1003 -0.3527 0.0008 +55781TIP3 H177406 11.097 6.181 14.084 0.3239 0.1752 -0.1580 +55781TIP3 H277407 10.970 6.202 14.004 0.5358 0.5600 -0.3963 +55782TIP3 OH277408 9.890 5.585 14.005 -0.6452 0.3096 -0.2125 +55782TIP3 H177409 9.920 5.554 14.090 -0.5508 0.7444 -0.0843 +55782TIP3 H277410 9.945 5.538 13.942 -2.1943 -1.7255 -0.1694 +55783TIP3 OH277411 9.057 0.986 8.949 0.1987 0.2419 0.0460 +55783TIP3 H177412 8.981 0.969 8.893 -0.1307 -0.3663 0.6711 +55783TIP3 H277413 9.133 0.974 8.891 -0.1664 1.0228 -0.6297 +55784TIP3 OH277414 6.117 3.933 11.562 -0.3808 -0.3531 -0.4462 +55784TIP3 H177415 6.203 3.909 11.598 -1.1129 -0.0495 1.6696 +55784TIP3 H277416 6.075 3.849 11.543 -0.1813 -0.5569 -0.0150 +55785TIP3 OH277417 10.642 2.447 13.142 -0.3331 0.2080 0.2554 +55785TIP3 H177418 10.568 2.444 13.081 -0.4677 -2.2293 0.4581 +55785TIP3 H277419 10.623 2.523 13.198 -2.0487 0.3551 -0.4440 +55786TIP3 OH277420 11.205 8.061 14.631 0.4352 0.5509 -0.2280 +55786TIP3 H177421 11.176 8.026 14.715 0.3293 1.0610 -0.0488 +55786TIP3 H277422 11.294 8.027 14.620 -0.3060 -1.2904 -0.9315 +55787TIP3 OH277423 9.022 3.107 11.890 0.3338 0.2163 -0.0120 +55787TIP3 H177424 9.026 3.023 11.845 -3.2359 -1.2438 1.9389 +55787TIP3 H277425 8.954 3.156 11.844 -1.5148 -0.2753 1.9902 +55788TIP3 OH277426 10.536 4.520 13.040 0.2909 -0.5070 0.5579 +55788TIP3 H177427 10.629 4.533 13.022 0.3214 0.7491 1.5128 +55788TIP3 H277428 10.526 4.536 13.133 -1.1297 1.0832 0.1944 +55789TIP3 OH277429 8.836 10.593 7.549 0.2901 -0.0125 -0.0447 +55789TIP3 H177430 8.817 10.524 7.485 4.7082 -1.2640 -0.3343 +55789TIP3 H277431 8.845 10.672 7.497 -0.9815 0.0213 -0.2400 +55790TIP3 OH277432 10.613 7.630 8.713 0.0936 0.5871 -0.1122 +55790TIP3 H177433 10.643 7.717 8.742 -0.9767 1.0139 -0.2293 +55790TIP3 H277434 10.675 7.569 8.752 1.6027 1.4754 -1.0474 +55791TIP3 OH277435 8.794 1.925 11.297 0.5758 0.1424 -0.0113 +55791TIP3 H177436 8.827 1.945 11.209 1.3741 -0.6216 0.1004 +55791TIP3 H277437 8.737 1.849 11.284 -0.4315 0.8921 -0.0655 +55792TIP3 OH277438 2.617 6.554 13.733 0.2290 -0.0109 0.2761 +55792TIP3 H177439 2.696 6.500 13.720 0.4321 0.2274 0.5109 +55792TIP3 H277440 2.631 6.630 13.677 -0.0594 -0.1954 -0.0559 +55793TIP3 OH277441 6.691 0.323 10.824 -0.4149 -0.3653 0.3538 +55793TIP3 H177442 6.639 0.307 10.903 0.4308 0.3019 1.0674 +55793TIP3 H277443 6.737 0.405 10.841 -0.0810 -0.2926 -0.7711 +55794TIP3 OH277444 5.169 0.543 12.559 -0.2228 -0.2839 0.0611 +55794TIP3 H177445 5.133 0.524 12.472 1.4476 -2.5702 -0.2364 +55794TIP3 H277446 5.188 0.457 12.596 -0.2908 0.6608 2.4732 +55795TIP3 OH277447 3.992 5.514 7.549 -0.1123 0.7006 -0.7778 +55795TIP3 H177448 4.000 5.543 7.458 2.3918 0.8585 -0.5735 +55795TIP3 H277449 3.986 5.594 7.600 1.0620 0.7128 -0.6380 +55796TIP3 OH277450 1.863 0.250 9.589 0.2017 0.3065 -0.2096 +55796TIP3 H177451 1.775 0.235 9.553 0.2373 -0.5261 0.0265 +55796TIP3 H277452 1.922 0.231 9.515 0.2205 -0.1624 -0.0792 +55797TIP3 OH277453 4.387 9.347 14.282 0.1560 -0.3464 0.3503 +55797TIP3 H177454 4.331 9.301 14.345 -0.0873 0.2406 0.5643 +55797TIP3 H277455 4.426 9.419 14.331 0.5568 -0.3288 0.0204 +55798TIP3 OH277456 4.368 10.837 14.768 0.2642 -0.8075 -0.4102 +55798TIP3 H177457 4.351 10.784 14.845 -1.0155 -1.0606 -0.8465 +55798TIP3 H277458 4.449 10.800 14.731 -0.8096 -2.7672 -0.9364 +55799TIP3 OH277459 0.590 3.527 7.615 -0.0730 0.1960 -0.3291 +55799TIP3 H177460 0.678 3.551 7.586 -0.5941 0.4523 -1.7934 +55799TIP3 H277461 0.541 3.609 7.612 0.5231 1.0193 4.4332 +55800TIP3 OH277462 4.113 8.172 8.300 -0.1386 0.4476 0.4645 +55800TIP3 H177463 4.038 8.224 8.329 -0.1423 1.1858 -0.8060 +55800TIP3 H277464 4.176 8.181 8.371 -1.2107 -0.1612 1.5465 +55801TIP3 OH277465 0.990 9.780 9.053 -0.4710 0.6243 0.0481 +55801TIP3 H177466 1.018 9.796 9.143 -0.4929 0.4833 0.0803 +55801TIP3 H277467 1.017 9.690 9.035 0.2537 0.9162 -0.3630 +55802TIP3 OH277468 7.774 5.919 7.135 0.8714 0.3746 0.1348 +55802TIP3 H177469 7.779 5.823 7.125 -0.5095 0.3042 -0.0656 +55802TIP3 H277470 7.811 5.935 7.221 1.0913 -0.3434 0.1877 +55803TIP3 OH277471 2.314 9.283 11.894 -0.0108 0.0274 -0.1070 +55803TIP3 H177472 2.267 9.358 11.929 0.2177 -0.3228 0.9916 +55803TIP3 H277473 2.343 9.235 11.971 -1.4473 -2.0250 -0.7684 +55804TIP3 OH277474 9.984 1.475 9.656 0.3650 -0.1912 -0.5132 +55804TIP3 H177475 10.041 1.492 9.582 -0.0061 0.2172 -0.7091 +55804TIP3 H277476 9.925 1.550 9.659 1.7163 0.8646 1.4903 +55805TIP3 OH277477 9.294 10.294 10.957 -0.3563 -0.1797 -0.1002 +55805TIP3 H177478 9.360 10.229 10.979 0.7199 0.5833 -0.9019 +55805TIP3 H277479 9.343 10.362 10.910 -1.4884 1.0556 0.4445 +55806TIP3 OH277480 5.589 9.364 11.219 0.0399 0.0453 -0.2496 +55806TIP3 H177481 5.542 9.316 11.287 -1.2290 1.1352 -0.3126 +55806TIP3 H277482 5.555 9.328 11.137 0.1036 0.1005 -0.3005 +55807TIP3 OH277483 0.136 2.164 15.205 0.2249 -0.0353 -0.1044 +55807TIP3 H177484 0.055 2.130 15.244 1.4077 -0.3414 2.3268 +55807TIP3 H277485 0.203 2.102 15.234 1.3825 0.2752 -1.9641 +55808TIP3 OH277486 2.232 8.292 10.971 -0.1458 -0.4539 0.3572 +55808TIP3 H177487 2.320 8.267 11.001 -0.1718 -1.4520 -0.3324 +55808TIP3 H277488 2.192 8.334 11.047 0.5899 -0.8543 0.9904 +55809TIP3 OH277489 3.618 2.050 10.864 -0.2187 -0.1902 -0.1094 +55809TIP3 H177490 3.579 1.964 10.876 1.2588 -0.9503 -0.4302 +55809TIP3 H277491 3.593 2.075 10.775 -1.7374 0.3320 0.4332 +55810TIP3 OH277492 6.708 3.079 13.110 -0.0953 -0.0102 -0.1701 +55810TIP3 H177493 6.637 3.030 13.151 -0.2795 1.4492 1.3916 +55810TIP3 H277494 6.677 3.170 13.109 0.2041 0.1594 -3.0133 +55811TIP3 OH277495 6.787 1.823 11.158 0.4629 0.5918 -0.1327 +55811TIP3 H177496 6.696 1.796 11.143 0.5865 0.0665 0.0477 +55811TIP3 H277497 6.779 1.906 11.205 0.0696 0.4097 0.1347 +55812TIP3 OH277498 5.363 6.991 14.187 0.1562 -0.6626 -0.0648 +55812TIP3 H177499 5.270 6.994 14.164 0.3546 0.8626 -0.7712 +55812TIP3 H277500 5.403 6.937 14.120 0.0541 0.2378 -0.8728 +55813TIP3 OH277501 9.045 7.502 11.866 -0.4637 0.0415 0.6702 +55813TIP3 H177502 9.023 7.476 11.956 -0.2480 -0.2783 0.6334 +55813TIP3 H277503 9.108 7.573 11.876 0.3535 -0.6745 0.7821 +55814TIP3 OH277504 6.955 9.177 8.818 0.3278 -0.3144 -1.0579 +55814TIP3 H177505 7.049 9.164 8.832 0.6184 -0.2484 -2.7411 +55814TIP3 H277506 6.949 9.216 8.731 -1.1453 1.5685 -0.1937 +55815TIP3 OH277507 5.808 3.152 11.147 -0.0906 0.0675 0.6607 +55815TIP3 H177508 5.829 3.068 11.106 -1.9452 0.1224 -0.5080 +55815TIP3 H277509 5.884 3.208 11.128 1.1030 -1.2671 1.3385 +55816TIP3 OH277510 6.642 11.439 13.092 -0.0915 0.4309 0.6966 +55816TIP3 H177511 6.632 11.509 13.156 1.1750 -0.9504 2.5023 +55816TIP3 H277512 6.593 11.365 13.128 -1.7731 0.4077 -1.3801 +55817TIP3 OH277513 9.307 5.103 10.890 0.2298 -0.5286 -0.0860 +55817TIP3 H177514 9.319 5.082 10.797 0.6675 -2.0915 0.3016 +55817TIP3 H277515 9.295 5.198 10.891 0.0368 -0.4974 -1.7558 +55818TIP3 OH277516 2.094 2.282 14.450 -0.4436 -0.1369 -0.1562 +55818TIP3 H177517 2.008 2.243 14.461 -0.3419 -0.2705 0.2047 +55818TIP3 H277518 2.125 2.297 14.540 0.0853 -0.4805 -0.2756 +55819TIP3 OH277519 11.302 11.232 10.832 -0.2051 0.4283 -0.2592 +55819TIP3 H177520 11.258 11.270 10.756 1.8486 -0.2357 -1.8765 +55819TIP3 H277521 11.239 11.168 10.866 -0.6438 -0.3251 -2.3311 +55820TIP3 OH277522 6.150 4.743 14.099 0.7632 -0.2462 -0.6691 +55820TIP3 H177523 6.184 4.795 14.026 0.1400 2.4417 0.8077 +55820TIP3 H277524 6.098 4.674 14.058 -0.2940 1.6905 -2.7629 +55821TIP3 OH277525 8.875 10.969 8.898 0.0132 0.3263 -0.2424 +55821TIP3 H177526 8.799 10.944 8.846 -0.1756 -1.4920 0.8506 +55821TIP3 H277527 8.950 10.939 8.847 -0.1187 -0.3207 -0.0579 +55822TIP3 OH277528 3.223 2.103 12.886 0.1962 0.6608 -0.2983 +55822TIP3 H177529 3.312 2.137 12.876 1.0278 -0.9198 1.2461 +55822TIP3 H277530 3.171 2.179 12.913 0.9585 1.6876 -1.6026 +55823TIP3 OH277531 9.895 9.489 13.193 0.2907 0.1116 0.2342 +55823TIP3 H177532 9.971 9.495 13.250 0.4480 2.9954 -0.1325 +55823TIP3 H277533 9.882 9.578 13.161 -0.4661 -1.1360 -3.3924 +55824TIP3 OH277534 6.973 4.657 15.698 -0.3273 0.4156 -0.6414 +55824TIP3 H177535 7.038 4.653 15.769 -0.7255 -1.9395 -0.3231 +55824TIP3 H277536 7.017 4.706 15.628 0.8598 0.9685 0.4427 +55825TIP3 OH277537 0.142 11.313 12.319 -0.1332 0.0040 -0.2135 +55825TIP3 H177538 0.196 11.245 12.360 1.0222 -0.8382 -2.9381 +55825TIP3 H277539 0.181 11.395 12.350 1.8849 -0.5940 -0.9957 +55826TIP3 OH277540 8.476 6.273 10.278 0.1114 0.6297 -0.1826 +55826TIP3 H177541 8.399 6.292 10.332 0.7514 1.6593 0.4160 +55826TIP3 H277542 8.521 6.357 10.271 1.0507 0.0963 -0.7214 +55827TIP3 OH277543 10.850 9.878 8.865 -0.4951 -0.3770 0.5809 +55827TIP3 H177544 10.778 9.824 8.899 -1.5708 0.7894 0.2493 +55827TIP3 H277545 10.806 9.943 8.811 0.7383 0.9621 1.1430 +55828TIP3 OH277546 9.071 3.512 11.520 0.1730 -0.3230 -0.2040 +55828TIP3 H177547 9.076 3.591 11.574 1.3246 -1.0397 0.8049 +55828TIP3 H277548 8.986 3.474 11.541 0.0779 0.0746 0.1417 +55829TIP3 OH277549 1.484 7.282 12.031 -0.2466 -0.1428 0.3832 +55829TIP3 H177550 1.493 7.377 12.029 0.7973 -0.2193 0.8215 +55829TIP3 H277551 1.469 7.261 12.124 0.2225 -0.4479 0.3971 +55830TIP3 OH277552 7.504 10.292 8.886 -0.1422 0.1385 -0.0598 +55830TIP3 H177553 7.533 10.370 8.840 -0.9596 0.8605 0.6245 +55830TIP3 H277554 7.449 10.245 8.823 1.5926 -0.7102 -1.0081 +55831TIP3 OH277555 0.491 8.120 9.476 -0.0060 0.2123 0.0704 +55831TIP3 H177556 0.558 8.188 9.467 1.2426 -0.8765 0.9484 +55831TIP3 H277557 0.492 8.097 9.569 -1.0110 -0.4383 -0.0643 +55832TIP3 OH277558 6.783 7.197 11.274 0.0922 0.5361 0.4648 +55832TIP3 H177559 6.767 7.104 11.286 -0.7116 0.5312 -0.5178 +55832TIP3 H277560 6.741 7.238 11.350 -1.6089 0.2500 -0.2705 +55833TIP3 OH277561 7.003 9.184 13.259 -0.3540 -0.2279 -0.4157 +55833TIP3 H177562 6.979 9.216 13.347 -1.0305 -1.0361 -0.2861 +55833TIP3 H277563 7.057 9.253 13.222 0.4675 -0.1390 0.8805 +55834TIP3 OH277564 6.690 2.411 9.100 -0.1033 0.0664 0.4068 +55834TIP3 H177565 6.655 2.402 9.189 0.2508 -0.4292 0.4987 +55834TIP3 H277566 6.764 2.351 9.098 -0.1654 0.0135 -0.2592 +55835TIP3 OH277567 4.045 11.245 14.276 -0.5767 -0.0661 0.2401 +55835TIP3 H177568 4.095 11.256 14.195 -0.9933 1.2747 0.1361 +55835TIP3 H277569 3.959 11.214 14.246 -0.3001 -0.9159 0.2976 +55836TIP3 OH277570 0.864 3.675 10.595 -0.4919 -0.1304 -0.3779 +55836TIP3 H177571 0.834 3.765 10.579 0.7653 0.3410 -0.1575 +55836TIP3 H277572 0.891 3.643 10.509 -0.2144 -0.0246 -0.3301 +55837TIP3 OH277573 9.200 8.651 8.985 -0.7231 0.2085 0.7777 +55837TIP3 H177574 9.193 8.728 9.041 -0.5736 1.1751 -0.4818 +55837TIP3 H277575 9.145 8.671 8.909 0.5117 -0.2482 -0.2832 +55838TIP3 OH277576 1.065 6.756 7.934 0.0019 -0.2752 -0.1054 +55838TIP3 H177577 1.038 6.763 8.026 1.4260 2.7240 0.2290 +55838TIP3 H277578 1.147 6.706 7.937 1.1992 1.5873 0.6641 +55839TIP3 OH277579 9.054 0.729 7.655 -0.0180 -0.0006 -0.3218 +55839TIP3 H177580 9.015 0.673 7.587 1.1993 -0.5140 -0.6232 +55839TIP3 H277581 9.080 0.809 7.609 1.4931 -0.6484 -0.6543 +55840TIP3 OH277582 6.250 5.321 11.266 -0.6785 0.7224 0.7273 +55840TIP3 H177583 6.189 5.381 11.310 -1.2131 0.1570 0.7718 +55840TIP3 H277584 6.201 5.239 11.258 -0.0006 0.3299 0.5476 +55841TIP3 OH277585 5.013 2.207 12.320 0.1313 0.0429 -0.1962 +55841TIP3 H177586 5.035 2.192 12.412 -0.1594 -3.3071 -0.5480 +55841TIP3 H277587 5.077 2.272 12.290 2.3194 -1.1470 1.5800 +55842TIP3 OH277588 1.210 10.442 8.186 0.5265 -0.1419 -0.0638 +55842TIP3 H177589 1.196 10.537 8.193 0.9267 -0.0571 -0.3478 +55842TIP3 H277590 1.192 10.408 8.274 0.2666 0.1832 0.0104 +55843TIP3 OH277591 10.810 7.283 9.986 -0.1742 -0.0872 0.2836 +55843TIP3 H177592 10.718 7.307 9.996 -0.6926 -1.3843 -0.9674 +55843TIP3 H277593 10.853 7.365 9.960 -1.2829 0.2198 -0.6868 +55844TIP3 OH277594 8.396 0.892 9.197 0.2438 -0.1248 0.0917 +55844TIP3 H177595 8.375 0.813 9.147 -0.1030 -0.4586 0.7585 +55844TIP3 H277596 8.484 0.877 9.231 0.5062 0.1290 -0.4469 +55845TIP3 OH277597 8.511 10.892 8.201 0.0822 0.4487 0.0097 +55845TIP3 H177598 8.510 10.971 8.147 0.3538 0.4031 -0.0645 +55845TIP3 H277599 8.466 10.826 8.147 2.3848 -0.2459 -1.1883 +55846TIP3 OH277600 0.724 10.113 12.963 0.2007 -0.3831 -0.1512 +55846TIP3 H177601 0.803 10.137 13.010 0.9725 0.7305 -1.9132 +55846TIP3 H277602 0.687 10.196 12.933 -1.8800 -0.8536 0.9610 +55847TIP3 OH277603 2.995 2.090 12.366 0.0911 0.6377 0.3455 +55847TIP3 H177604 2.946 2.040 12.301 1.2554 -0.0049 -0.0770 +55847TIP3 H277605 3.059 2.028 12.401 -1.0296 0.7200 2.7512 +55848TIP3 OH277606 10.171 3.346 8.758 0.2927 -0.0471 -0.6605 +55848TIP3 H177607 10.238 3.412 8.777 1.0479 -1.4433 1.8736 +55848TIP3 H277608 10.090 3.396 8.749 1.2192 1.4207 -1.1398 +55849TIP3 OH277609 7.739 1.712 13.354 0.1375 -0.0715 -0.3762 +55849TIP3 H177610 7.822 1.676 13.384 1.0248 2.7669 0.9208 +55849TIP3 H277611 7.672 1.656 13.394 1.4037 -0.0755 1.8909 +55850TIP3 OH277612 3.524 2.819 12.911 0.5123 -0.1581 0.0128 +55850TIP3 H177613 3.502 2.911 12.898 1.2592 0.1348 0.7340 +55850TIP3 H277614 3.469 2.791 12.983 0.9333 -0.0217 0.3905 +55851TIP3 OH277615 6.820 6.332 14.831 0.5581 0.1859 0.1687 +55851TIP3 H177616 6.756 6.356 14.764 0.2831 -2.8130 -0.7877 +55851TIP3 H277617 6.903 6.363 14.795 0.1863 0.1881 -0.7310 +55852TIP3 OH277618 3.321 2.408 9.499 0.1470 -0.4577 0.0018 +55852TIP3 H177619 3.314 2.386 9.407 -0.3579 -1.7950 0.3346 +55852TIP3 H277620 3.399 2.463 9.505 0.5654 -0.9065 -1.1285 +55853TIP3 OH277621 10.011 11.460 13.834 -0.5382 0.5204 0.6979 +55853TIP3 H177622 10.054 11.531 13.787 -1.2272 0.7401 0.4011 +55853TIP3 H277623 10.068 11.444 13.910 0.6558 0.0643 -0.2636 +55854TIP3 OH277624 1.592 10.685 7.566 0.5895 0.0994 -0.1487 +55854TIP3 H177625 1.572 10.592 7.577 -1.7284 0.6573 1.0235 +55854TIP3 H277626 1.508 10.724 7.539 1.1336 2.0556 0.8350 +55855TIP3 OH277627 2.297 8.089 7.812 0.0762 0.0021 0.0355 +55855TIP3 H177628 2.382 8.045 7.804 0.1240 0.2682 -1.2364 +55855TIP3 H277629 2.233 8.019 7.804 0.0866 0.1810 -3.9543 +55856TIP3 OH277630 2.664 4.033 14.218 -0.0959 -0.4116 0.2738 +55856TIP3 H177631 2.647 3.985 14.299 1.6654 0.6051 1.3191 +55856TIP3 H277632 2.619 4.117 14.231 -0.5162 -0.5738 -0.1579 +55857TIP3 OH277633 5.605 6.835 9.964 -0.5115 0.3648 -0.6552 +55857TIP3 H177634 5.558 6.765 9.918 -0.6194 0.7512 -1.1514 +55857TIP3 H277635 5.627 6.898 9.895 1.6298 -0.2679 -0.6483 +55858TIP3 OH277636 7.383 7.604 9.507 -0.0052 0.1846 -0.3783 +55858TIP3 H177637 7.443 7.629 9.577 -1.2686 2.6146 -0.0509 +55858TIP3 H277638 7.370 7.510 9.519 0.4513 0.3781 2.1584 +55859TIP3 OH277639 6.575 9.244 13.348 -0.4864 0.0556 0.5024 +55859TIP3 H177640 6.590 9.155 13.379 -0.3775 -0.6553 -1.4332 +55859TIP3 H277641 6.662 9.278 13.328 -0.5454 0.5380 1.0274 +55860TIP3 OH277642 7.585 9.976 8.387 -0.2625 -0.3690 0.5903 +55860TIP3 H177643 7.650 9.986 8.317 -0.5265 2.1839 0.6233 +55860TIP3 H277644 7.539 9.895 8.364 -0.7071 0.6183 -2.5477 +55861TIP3 OH277645 8.693 4.700 8.317 -0.0572 -0.2486 0.5501 +55861TIP3 H177646 8.658 4.752 8.390 1.4606 0.0501 1.0971 +55861TIP3 H277647 8.781 4.675 8.346 0.0253 -1.3406 -0.5991 +55862TIP3 OH277648 2.832 7.192 10.938 0.2905 0.0069 0.1629 +55862TIP3 H177649 2.820 7.109 10.891 0.7859 0.6570 -1.1595 +55862TIP3 H277650 2.760 7.247 10.908 0.8639 0.5783 -0.1876 +55863TIP3 OH277651 3.678 0.696 8.688 1.2549 0.1866 -0.1675 +55863TIP3 H177652 3.677 0.602 8.707 -4.3942 0.2945 1.9312 +55863TIP3 H277653 3.659 0.701 8.594 -1.3724 -0.9332 0.2333 +55864TIP3 OH277654 7.782 10.654 12.892 0.2908 0.3960 0.3963 +55864TIP3 H177655 7.770 10.623 12.802 1.3113 0.7772 0.1230 +55864TIP3 H277656 7.831 10.735 12.884 -0.7351 1.1344 1.2361 +55865TIP3 OH277657 8.491 6.638 11.923 0.3739 -0.1648 -0.3264 +55865TIP3 H177658 8.576 6.681 11.936 0.5531 0.3568 -2.7114 +55865TIP3 H277659 8.512 6.545 11.918 0.5468 -0.1992 0.6899 +55866TIP3 OH277660 1.917 10.456 10.607 0.3023 -0.1750 -0.0691 +55866TIP3 H177661 1.907 10.526 10.542 -2.4223 -0.4784 -0.0979 +55866TIP3 H277662 1.959 10.384 10.559 1.5539 0.8183 -0.4984 +55867TIP3 OH277663 2.000 4.129 12.009 -0.3367 0.2820 -0.0460 +55867TIP3 H177664 2.020 4.206 11.956 0.8847 1.3362 1.8428 +55867TIP3 H277665 1.944 4.075 11.953 -0.9399 2.3619 -1.5513 +55868TIP3 OH277666 9.724 7.777 11.655 0.5885 -0.1918 0.5336 +55868TIP3 H177667 9.657 7.727 11.701 1.8894 -1.9298 0.6142 +55868TIP3 H277668 9.741 7.729 11.574 1.5279 0.3649 0.3769 +55869TIP3 OH277669 1.653 11.519 10.650 -0.4561 1.0778 -0.3481 +55869TIP3 H177670 1.728 11.576 10.632 0.7416 -0.9036 -2.0866 +55869TIP3 H277671 1.659 11.499 10.743 0.4893 1.8700 -0.2276 +55870TIP3 OH277672 7.668 4.977 11.829 0.1275 0.4409 -0.3123 +55870TIP3 H177673 7.622 4.893 11.837 1.1337 0.0220 1.6111 +55870TIP3 H277674 7.720 4.969 11.749 -0.5363 -0.3774 -0.6761 +55871TIP3 OH277675 6.976 5.929 13.762 0.3304 0.6320 0.2362 +55871TIP3 H177676 6.883 5.911 13.751 0.0366 1.1855 1.6861 +55871TIP3 H277677 7.014 5.846 13.789 0.0089 0.7491 1.0542 +55872TIP3 OH277678 4.190 6.857 8.907 -0.1838 -0.0066 -0.2326 +55872TIP3 H177679 4.213 6.801 8.981 -0.8394 0.6780 0.5156 +55872TIP3 H277680 4.255 6.927 8.907 0.7068 -0.8108 -1.2409 +55873TIP3 OH277681 5.058 5.898 8.560 -0.2165 -0.1213 -0.3435 +55873TIP3 H177682 5.027 5.884 8.471 -0.8108 2.6053 -0.6531 +55873TIP3 H277683 5.151 5.921 8.550 -0.6325 1.6153 -0.4506 +55874TIP3 OH277684 10.398 5.039 13.428 -0.4079 -0.5669 -0.1062 +55874TIP3 H177685 10.338 5.036 13.354 1.1006 2.8719 -1.7320 +55874TIP3 H277686 10.471 4.982 13.403 -0.0670 0.3066 -1.1785 +55875TIP3 OH277687 7.462 6.557 12.470 0.0284 -0.5647 0.2838 +55875TIP3 H177688 7.412 6.603 12.403 0.0501 -0.1012 0.5816 +55875TIP3 H277689 7.458 6.614 12.547 0.8227 -0.6212 0.3777 +55876TIP3 OH277690 7.626 2.604 11.457 0.1603 0.0463 0.4310 +55876TIP3 H177691 7.622 2.669 11.528 1.6330 -1.0884 1.6099 +55876TIP3 H277692 7.709 2.620 11.414 -0.0724 -0.2132 -0.1252 +55877TIP3 OH277693 6.871 10.801 14.352 -0.2947 0.7840 -0.0728 +55877TIP3 H177694 6.790 10.777 14.396 0.2577 -0.4052 0.3576 +55877TIP3 H277695 6.844 10.834 14.266 -1.2500 0.9119 0.2741 +55878TIP3 OH277696 4.808 4.018 13.919 0.0966 -0.1015 -0.0537 +55878TIP3 H177697 4.875 4.031 13.852 0.2245 1.4780 0.3270 +55878TIP3 H277698 4.740 3.967 13.876 0.5287 0.2170 -1.1450 +55879TIP3 OH277699 9.628 7.696 14.098 0.2158 0.4448 0.6791 +55879TIP3 H177700 9.627 7.648 14.181 1.6332 -2.4191 -0.8192 +55879TIP3 H277701 9.554 7.661 14.049 -0.7917 2.3336 0.7589 +55880TIP3 OH277702 11.318 5.641 12.757 -0.7982 -0.4606 0.0221 +55880TIP3 H177703 11.380 5.674 12.691 -0.3661 -0.4111 0.4524 +55880TIP3 H277704 11.370 5.631 12.836 -1.7122 1.2674 0.8849 +55881TIP3 OH277705 8.999 7.644 14.650 0.2109 0.0892 -0.2132 +55881TIP3 H177706 8.933 7.669 14.715 0.7517 -1.0161 0.8158 +55881TIP3 H277707 8.949 7.612 14.576 -0.4220 -0.7336 0.5525 +55882TIP3 OH277708 0.155 9.339 14.894 0.1948 -0.0525 0.2331 +55882TIP3 H177709 0.223 9.401 14.870 -0.9568 1.3615 0.4829 +55882TIP3 H277710 0.166 9.326 14.988 0.7161 -0.5928 0.1022 +55883TIP3 OH277711 1.849 7.237 14.053 0.1846 -0.3149 0.0675 +55883TIP3 H177712 1.851 7.175 14.125 0.6299 -0.9987 -0.5123 +55883TIP3 H277713 1.926 7.293 14.067 -2.2052 2.6141 2.6727 +55884TIP3 OH277714 5.294 7.459 14.277 0.0049 0.1503 -0.0522 +55884TIP3 H177715 5.274 7.519 14.350 0.2808 0.0677 0.0906 +55884TIP3 H277716 5.384 7.480 14.252 0.5427 -1.0240 0.8038 +55885TIP3 OH277717 3.205 2.791 14.314 -0.0361 -0.2126 0.2224 +55885TIP3 H177718 3.197 2.734 14.391 -3.2566 -0.3387 -0.0714 +55885TIP3 H277719 3.298 2.813 14.310 0.6514 -2.2146 2.6746 +55886TIP3 OH277720 4.395 4.200 9.838 0.1988 -0.1178 -0.5317 +55886TIP3 H177721 4.364 4.268 9.898 -1.1182 -0.8428 -0.3342 +55886TIP3 H277722 4.427 4.248 9.761 -0.0980 0.7480 -0.1299 +55887TIP3 OH277723 9.292 10.908 11.261 0.4116 -0.2346 -0.6522 +55887TIP3 H177724 9.244 10.841 11.214 1.7425 -0.0132 -2.4091 +55887TIP3 H277725 9.376 10.867 11.282 0.6481 0.3833 -0.3730 +55888TIP3 OH277726 3.069 5.299 8.257 0.1604 0.2452 0.2876 +55888TIP3 H177727 3.109 5.227 8.207 0.7467 1.3552 -0.8989 +55888TIP3 H277728 3.038 5.360 8.190 -0.7377 0.8972 1.2733 +55889TIP3 OH277729 2.842 6.205 9.342 -0.0602 0.0810 -0.2901 +55889TIP3 H177730 2.933 6.189 9.369 -0.5269 -0.0317 1.3093 +55889TIP3 H277731 2.836 6.165 9.255 2.2719 2.8462 -1.8974 +55890TIP3 OH277732 10.971 1.181 12.833 0.2750 0.2920 0.0924 +55890TIP3 H177733 11.014 1.146 12.911 1.0614 -0.0865 -0.5063 +55890TIP3 H277734 10.878 1.164 12.848 0.2038 1.9281 1.8083 +55891TIP3 OH277735 1.425 1.218 10.869 -0.6377 -0.2683 -0.2052 +55891TIP3 H177736 1.367 1.293 10.882 0.5931 0.9423 -1.3061 +55891TIP3 H277737 1.370 1.151 10.828 -1.8433 -0.1304 1.1299 +55892TIP3 OH277738 1.265 4.177 10.529 0.1176 -0.0697 0.4688 +55892TIP3 H177739 1.172 4.189 10.549 0.0471 -0.1161 0.1772 +55892TIP3 H277740 1.293 4.262 10.494 0.1546 -0.0959 0.4345 +55893TIP3 OH277741 7.295 0.305 13.204 0.2779 0.4523 -0.0283 +55893TIP3 H177742 7.266 0.393 13.182 1.5484 0.6238 -1.1604 +55893TIP3 H277743 7.291 0.257 13.121 -0.9964 -0.7744 0.6726 +55894TIP3 OH277744 2.943 2.855 14.385 -0.3411 0.3111 0.0550 +55894TIP3 H177745 2.991 2.889 14.309 -1.2872 -0.6629 -1.0154 +55894TIP3 H277746 2.859 2.900 14.382 -0.7321 -0.4103 -0.0214 +55895TIP3 OH277747 3.079 10.368 13.812 0.4320 -0.4092 -0.4211 +55895TIP3 H177748 2.989 10.340 13.831 0.2867 0.6272 0.5119 +55895TIP3 H277749 3.087 10.359 13.717 -0.4561 -1.0916 -0.4419 +55896TIP3 OH277750 11.237 8.471 9.865 -0.3414 0.2121 0.2550 +55896TIP3 H177751 11.182 8.532 9.816 0.6417 -0.0513 -1.2485 +55896TIP3 H277752 11.310 8.525 9.897 0.2712 -0.0441 -0.6591 +55897TIP3 OH277753 0.150 8.710 8.438 -0.3055 0.4327 -0.3179 +55897TIP3 H177754 0.212 8.648 8.477 0.1372 -0.4339 -2.3009 +55897TIP3 H277755 0.129 8.770 8.510 0.2729 -1.1954 1.3078 +55898TIP3 OH277756 4.976 9.035 7.770 -0.8187 -0.3217 0.1257 +55898TIP3 H177757 4.985 9.130 7.777 -1.0940 -0.3650 1.2931 +55898TIP3 H277758 5.058 9.006 7.730 -1.0890 0.4760 -1.0593 +55899TIP3 OH277759 1.307 9.996 8.968 0.4523 -0.0598 -1.0670 +55899TIP3 H177760 1.219 9.997 8.929 -0.2347 0.0148 0.4310 +55899TIP3 H277761 1.338 9.907 8.953 -0.4479 -0.5039 -0.4114 +55900TIP3 OH277762 7.473 4.390 12.877 0.8308 0.1476 -0.2630 +55900TIP3 H177763 7.457 4.311 12.928 0.7627 0.4619 0.2035 +55900TIP3 H277764 7.568 4.401 12.880 0.7057 1.0878 1.2077 +55901TIP3 OH277765 3.704 9.402 9.456 0.3822 0.0450 -0.3302 +55901TIP3 H177766 3.694 9.439 9.543 -0.7125 -1.0991 0.0682 +55901TIP3 H277767 3.744 9.316 9.470 0.9604 0.1892 -1.0269 +55902TIP3 OH277768 1.461 10.207 10.624 -0.0587 -0.6947 -0.4756 +55902TIP3 H177769 1.461 10.117 10.591 0.3396 -0.8620 -0.0311 +55902TIP3 H277770 1.552 10.235 10.617 0.0093 -0.6897 0.3582 +55903TIP3 OH277771 0.511 8.561 10.325 0.1899 0.5790 0.1961 +55903TIP3 H177772 0.419 8.586 10.336 0.6586 1.9611 1.4314 +55903TIP3 H277773 0.523 8.554 10.231 -0.7583 2.2465 -0.0962 +55904TIP3 OH277774 9.156 0.286 11.047 0.0211 0.6537 1.1478 +55904TIP3 H177775 9.243 0.307 11.080 -0.3782 -0.3305 3.0062 +55904TIP3 H277776 9.128 0.212 11.102 -1.2389 -0.2671 -0.6461 +55905TIP3 OH277777 1.106 4.310 12.778 0.4803 -0.1015 0.4900 +55905TIP3 H177778 1.179 4.357 12.737 -1.0560 0.1080 -2.2144 +55905TIP3 H277779 1.139 4.221 12.790 1.1728 -0.0446 -0.7989 +55906TIP3 OH277780 7.738 0.388 12.540 0.6073 0.1188 0.8211 +55906TIP3 H177781 7.765 0.443 12.613 0.1038 1.6930 -0.1227 +55906TIP3 H277782 7.670 0.331 12.576 0.0220 1.2011 1.4967 +55907TIP3 OH277783 0.487 1.722 9.608 -0.1365 -0.2121 -0.0547 +55907TIP3 H177784 0.438 1.804 9.605 -2.4739 -1.5622 -2.0179 +55907TIP3 H277785 0.443 1.670 9.676 -0.0922 -0.6672 -0.3714 +55908TIP3 OH277786 6.737 2.543 9.999 -0.5837 -0.2713 0.2398 +55908TIP3 H177787 6.797 2.476 10.032 -0.8142 0.3412 2.0203 +55908TIP3 H277788 6.773 2.569 9.915 1.0319 -0.7114 0.7653 +55909TIP3 OH277789 11.173 2.969 13.342 0.2550 -0.2511 0.2608 +55909TIP3 H177790 11.231 2.935 13.410 0.5009 -0.5719 -0.1036 +55909TIP3 H277791 11.223 3.041 13.302 1.4210 -1.9621 -1.5899 +55910TIP3 OH277792 9.635 7.269 9.631 -0.6200 0.8594 -0.7616 +55910TIP3 H177793 9.597 7.203 9.573 -1.1557 0.9402 -0.5151 +55910TIP3 H277794 9.683 7.220 9.697 -2.5064 0.5747 0.4996 +55911TIP3 OH277795 11.244 7.022 13.388 0.0407 -0.0708 -0.0611 +55911TIP3 H177796 11.186 7.086 13.348 -1.5530 -1.5375 -0.2198 +55911TIP3 H277797 11.216 7.017 13.480 0.9491 0.2935 0.2519 +55912TIP3 OH277798 7.370 3.446 14.445 0.0511 0.1583 0.2925 +55912TIP3 H177799 7.388 3.529 14.490 -2.1808 0.0621 1.5195 +55912TIP3 H277800 7.420 3.451 14.364 -1.2545 3.4619 -0.4747 +55913TIP3 OH277801 1.178 0.938 10.198 -0.0709 0.6928 -0.5538 +55913TIP3 H177802 1.253 0.957 10.253 0.5577 -1.5825 -0.5376 +55913TIP3 H277803 1.215 0.907 10.115 -0.8894 -1.4938 -0.1818 +55914TIP3 OH277804 8.231 0.174 15.750 0.2632 -0.1801 -0.4985 +55914TIP3 H177805 8.211 0.084 15.724 0.6311 -0.1472 -0.9046 +55914TIP3 H277806 8.246 0.169 15.845 0.5496 -0.5979 -0.5643 +55915TIP3 OH277807 1.676 11.080 12.836 0.2477 -0.6072 -0.3605 +55915TIP3 H177808 1.737 11.149 12.810 0.8989 -1.3330 -0.7987 +55915TIP3 H277809 1.732 11.009 12.867 -0.4374 -0.2004 2.0797 +55916TIP3 OH277810 3.464 7.813 8.370 -0.1953 -0.2912 -0.4097 +55916TIP3 H177811 3.373 7.820 8.396 0.0634 1.2654 0.1481 +55916TIP3 H277812 3.470 7.860 8.287 0.2653 0.3443 -0.0196 +55917TIP3 OH277813 0.079 10.897 9.518 0.7478 0.2320 0.1402 +55917TIP3 H177814 0.168 10.929 9.532 0.9271 0.2297 -0.9283 +55917TIP3 H277815 0.080 10.857 9.431 -0.1497 -0.3039 0.3542 +55918TIP3 OH277816 6.092 4.376 10.587 -0.0084 0.1336 -0.4195 +55918TIP3 H177817 6.154 4.444 10.562 -0.7965 1.9571 2.2034 +55918TIP3 H277818 6.145 4.295 10.586 2.0684 1.3946 0.3795 +55919TIP3 OH277819 7.527 7.586 14.619 -0.0377 0.2484 0.1036 +55919TIP3 H177820 7.613 7.577 14.660 0.4561 1.1687 -0.6811 +55919TIP3 H277821 7.546 7.593 14.525 -1.0448 -0.5177 -0.1676 +55920TIP3 OH277822 0.301 7.347 13.020 0.0394 -0.1091 -0.4085 +55920TIP3 H177823 0.285 7.376 12.930 -0.4973 -0.2200 -0.3568 +55920TIP3 H277824 0.383 7.298 13.015 0.0829 0.0001 -0.8166 +55921TIP3 OH277825 0.556 3.546 10.256 -0.1298 0.2494 -0.1491 +55921TIP3 H177826 0.535 3.472 10.199 -0.1397 0.2906 -0.1995 +55921TIP3 H277827 0.522 3.521 10.342 -1.7596 0.9344 -0.5506 +55922TIP3 OH277828 3.906 3.385 12.665 0.3472 -0.7583 -0.1292 +55922TIP3 H177829 3.940 3.396 12.753 -1.4627 -2.1804 0.8177 +55922TIP3 H277830 3.906 3.291 12.650 0.5478 -0.5478 -1.6289 +55923TIP3 OH277831 6.174 10.094 10.338 0.6039 0.0501 0.1606 +55923TIP3 H177832 6.099 10.089 10.279 1.7932 -0.2011 -1.3945 +55923TIP3 H277833 6.232 10.160 10.299 2.1022 -1.1764 0.2124 +55924TIP3 OH277834 1.717 6.597 11.154 -0.0352 0.3735 -0.0892 +55924TIP3 H177835 1.779 6.617 11.225 -0.8213 0.2093 0.6613 +55924TIP3 H277836 1.678 6.682 11.133 0.9088 0.5987 -1.0388 +55925TIP3 OH277837 1.460 8.648 10.540 0.0364 -0.2091 0.5586 +55925TIP3 H177838 1.551 8.676 10.549 0.4083 -1.5089 1.0205 +55925TIP3 H277839 1.413 8.697 10.608 0.6720 -0.6752 1.3518 +55926TIP3 OH277840 4.471 6.734 13.845 -0.0350 -0.4305 -0.3197 +55926TIP3 H177841 4.559 6.715 13.877 0.1930 -0.1022 -0.7391 +55926TIP3 H277842 4.477 6.726 13.750 0.1290 1.8434 -0.5655 +55927TIP3 OH277843 9.712 9.902 8.312 -0.0618 -0.0487 -0.8315 +55927TIP3 H177844 9.769 9.944 8.248 1.2422 1.7218 1.3420 +55927TIP3 H277845 9.658 9.973 8.347 -0.1914 -0.7966 0.5757 +55928TIP3 OH277846 8.759 7.924 12.848 0.2453 -0.1818 0.7935 +55928TIP3 H177847 8.782 7.838 12.815 0.8599 0.5930 -0.9496 +55928TIP3 H277848 8.837 7.953 12.896 0.4848 -0.1481 0.3933 +55929TIP3 OH277849 9.885 4.429 12.280 -0.2167 -0.4042 -0.3180 +55929TIP3 H177850 9.818 4.429 12.348 0.5858 -3.0941 0.6124 +55929TIP3 H277851 9.910 4.521 12.270 -1.7636 0.2877 1.5934 +55930TIP3 OH277852 7.723 7.991 14.906 -0.1256 0.6778 1.2796 +55930TIP3 H177853 7.786 8.061 14.887 -0.3319 0.9189 1.4659 +55930TIP3 H277854 7.655 8.034 14.959 -0.3754 0.3915 1.1959 +55931TIP3 OH277855 11.042 1.988 10.933 0.0531 0.1469 -0.3223 +55931TIP3 H177856 11.014 1.931 11.005 -0.4402 -0.9486 -1.3525 +55931TIP3 H277857 11.133 2.010 10.955 0.8685 -2.4169 -0.6710 +55932TIP3 OH277858 8.364 8.958 8.341 -0.4740 0.7234 -0.3977 +55932TIP3 H177859 8.424 9.009 8.395 -1.1189 0.7563 0.3102 +55932TIP3 H277860 8.420 8.918 8.274 0.2865 0.9948 0.0584 +55933TIP3 OH277861 4.640 4.966 11.124 0.3221 0.0470 -0.3184 +55933TIP3 H177862 4.568 4.959 11.062 -0.4972 -1.1621 0.7283 +55933TIP3 H277863 4.597 4.970 11.210 1.4858 -0.3743 0.3036 +55934TIP3 OH277864 0.711 1.154 8.523 0.5146 -0.2996 -0.2410 +55934TIP3 H177865 0.642 1.196 8.575 1.7650 0.3564 0.9435 +55934TIP3 H277866 0.743 1.223 8.465 2.8036 0.6489 1.9398 +55935TIP3 OH277867 2.908 10.973 10.297 0.0029 0.3612 0.3825 +55935TIP3 H177868 2.944 10.976 10.208 0.1100 1.9193 0.4603 +55935TIP3 H277869 2.974 10.926 10.348 -1.1752 -2.9251 -0.7962 +55936TIP3 OH277870 10.529 4.725 8.280 -0.6897 0.0308 -0.4795 +55936TIP3 H177871 10.604 4.711 8.337 0.7368 -1.5021 -2.5818 +55936TIP3 H277872 10.478 4.644 8.287 -1.3002 0.4262 -0.2789 +55937TIP3 OH277873 7.928 4.749 15.877 0.1095 0.5148 0.5289 +55937TIP3 H177874 7.972 4.779 15.797 -0.2157 -0.9476 -0.2363 +55937TIP3 H277875 7.935 4.823 15.938 0.7938 1.4782 -0.6800 +55938TIP3 OH277876 0.299 9.722 14.209 -0.1002 0.1635 0.1449 +55938TIP3 H177877 0.277 9.632 14.187 3.0216 -0.6918 0.0146 +55938TIP3 H277878 0.226 9.774 14.174 -1.1526 -2.1495 -1.3413 +55939TIP3 OH277879 1.743 6.303 12.937 0.5252 0.0144 0.0494 +55939TIP3 H177880 1.789 6.312 12.854 -0.8226 1.5015 -0.5940 +55939TIP3 H277881 1.655 6.276 12.913 0.3080 -0.1957 1.0480 +55940TIP3 OH277882 3.284 2.656 11.809 -0.5129 0.1824 0.4147 +55940TIP3 H177883 3.331 2.730 11.847 0.8057 0.1714 -1.1038 +55940TIP3 H277884 3.270 2.597 11.883 1.3832 0.4535 1.0466 +55941TIP3 OH277885 1.634 2.057 15.253 0.1652 -0.1555 -0.0280 +55941TIP3 H177886 1.607 2.145 15.227 -0.1254 -0.5289 -1.0432 +55941TIP3 H277887 1.603 2.048 15.343 -0.9900 0.3073 -0.3609 +55942TIP3 OH277888 5.897 11.219 12.831 0.1840 0.5985 -0.4072 +55942TIP3 H177889 5.819 11.243 12.882 -1.7285 -1.8996 -1.9322 +55942TIP3 H277890 5.942 11.302 12.816 -2.1979 2.1641 0.4766 +55943TIP3 OH277891 0.267 7.309 12.587 0.1209 0.5577 -0.6059 +55943TIP3 H177892 0.292 7.311 12.495 0.4502 1.9678 -0.5083 +55943TIP3 H277893 0.343 7.345 12.633 -0.9686 2.2010 -0.0363 +55944TIP3 OH277894 7.021 7.691 11.112 -0.2386 0.2787 -0.1809 +55944TIP3 H177895 7.093 7.661 11.167 0.8301 -0.3358 -1.8392 +55944TIP3 H277896 6.966 7.614 11.101 0.3893 -0.0457 -1.2045 +55945TIP3 OH277897 2.848 4.246 14.700 0.4735 0.1383 -0.4084 +55945TIP3 H177898 2.788 4.202 14.760 0.6393 0.5982 0.0975 +55945TIP3 H277899 2.820 4.338 14.701 -0.9716 -0.1988 -2.7521 +55946TIP3 OH277900 10.547 3.137 10.728 -0.4051 0.2677 0.5300 +55946TIP3 H177901 10.480 3.090 10.679 -0.8983 1.6503 -0.1867 +55946TIP3 H277902 10.549 3.095 10.814 -1.7695 -0.1757 0.3672 +55947TIP3 OH277903 5.712 3.867 9.033 -0.1343 -0.1869 -0.6716 +55947TIP3 H177904 5.787 3.816 9.002 0.6205 -0.1665 0.9871 +55947TIP3 H277905 5.743 3.958 9.033 -0.3825 -0.1004 -0.6015 +55948TIP3 OH277906 5.321 3.786 14.748 0.0023 -0.1281 0.6331 +55948TIP3 H177907 5.320 3.874 14.785 -1.0108 -0.7731 2.2462 +55948TIP3 H277908 5.408 3.778 14.709 0.1658 1.5270 0.5809 +55949TIP3 OH277909 4.645 5.536 13.149 0.3987 -0.0245 0.2492 +55949TIP3 H177910 4.612 5.586 13.074 0.9119 -0.3321 -0.1889 +55949TIP3 H277911 4.577 5.545 13.215 0.2808 0.8772 0.0159 +55950TIP3 OH277912 1.751 9.513 14.634 0.1131 0.7584 0.3867 +55950TIP3 H177913 1.666 9.512 14.678 -0.6511 0.1841 -1.0436 +55950TIP3 H277914 1.815 9.518 14.706 -1.0947 0.7002 1.5108 +55951TIP3 OH277915 5.734 10.037 11.034 0.4555 -0.3550 -0.1150 +55951TIP3 H177916 5.743 10.039 11.129 0.1940 -0.9256 -0.0712 +55951TIP3 H277917 5.824 10.031 11.002 0.6554 1.4414 0.0208 +55952TIP3 OH277918 8.880 6.702 9.671 -0.0948 -0.2411 -0.3694 +55952TIP3 H177919 8.880 6.797 9.659 -2.9302 -0.3670 -2.3180 +55952TIP3 H277920 8.908 6.690 9.762 -1.8770 2.6291 0.7277 +55953TIP3 OH277921 6.606 10.298 9.027 -0.4255 -0.0582 0.5046 +55953TIP3 H177922 6.667 10.357 9.071 -1.3051 1.1432 0.1599 +55953TIP3 H277923 6.520 10.336 9.044 -0.8471 0.0594 -1.6365 +55954TIP3 OH277924 1.082 10.163 8.122 -0.5858 0.7722 0.0750 +55954TIP3 H177925 1.029 10.242 8.112 -0.3836 0.8313 -0.6183 +55954TIP3 H277926 1.062 10.131 8.210 -0.8512 1.4607 0.2732 +55955TIP3 OH277927 8.938 1.771 14.139 0.6800 0.1187 0.0757 +55955TIP3 H177928 8.928 1.866 14.147 0.3204 0.2241 -1.3144 +55955TIP3 H277929 8.963 1.741 14.226 1.1639 1.5388 0.4391 +55956TIP3 OH277930 8.709 4.840 11.077 0.5882 0.6649 -0.2532 +55956TIP3 H177931 8.719 4.760 11.127 0.1745 -0.0578 -1.2971 +55956TIP3 H277932 8.630 4.881 11.112 0.9100 0.7261 0.4145 +55957TIP3 OH277933 5.757 1.640 11.521 -1.1245 0.1376 -0.4022 +55957TIP3 H177934 5.756 1.595 11.436 0.6951 0.3112 -0.5584 +55957TIP3 H277935 5.739 1.572 11.585 0.1385 -0.5437 -0.7473 +55958TIP3 OH277936 4.045 11.267 7.416 0.7647 -0.2966 0.8553 +55958TIP3 H177937 3.998 11.190 7.384 1.1334 -0.0580 -0.3001 +55958TIP3 H277938 3.980 11.336 7.420 0.9515 -0.0132 -0.5680 +55959TIP3 OH277939 4.735 3.266 13.372 -0.0565 0.4707 -0.2357 +55959TIP3 H177940 4.732 3.323 13.295 -0.5332 0.6049 -0.1264 +55959TIP3 H277941 4.673 3.196 13.351 1.0493 -0.3915 -0.6605 +55960TIP3 OH277942 6.315 9.800 13.601 -0.5770 -0.8357 -0.1045 +55960TIP3 H177943 6.318 9.767 13.691 -1.1848 -1.7258 -0.4043 +55960TIP3 H277944 6.253 9.742 13.556 -0.8581 0.0628 -0.9080 +55961TIP3 OH277945 9.404 6.574 9.523 0.0720 0.4373 -0.7972 +55961TIP3 H177946 9.346 6.639 9.482 -0.1864 0.5617 -0.2534 +55961TIP3 H277947 9.372 6.567 9.613 0.3534 -0.1510 -0.7362 +55962TIP3 OH277948 8.646 7.404 9.693 -0.0393 0.0247 -0.5993 +55962TIP3 H177949 8.655 7.315 9.659 -2.0777 -0.5567 0.2676 +55962TIP3 H277950 8.561 7.434 9.659 -1.2584 0.1329 2.2626 +55963TIP3 OH277951 6.048 3.042 8.001 0.1691 -0.3024 -0.4966 +55963TIP3 H177952 6.134 3.062 7.963 0.8209 0.8660 1.4513 +55963TIP3 H277953 6.054 2.951 8.029 1.6546 0.3777 1.6574 +55964TIP3 OH277954 9.691 11.532 8.555 0.6990 -0.0030 0.5759 +55964TIP3 H177955 9.749 11.590 8.504 -0.3273 0.7564 0.2369 +55964TIP3 H277956 9.605 11.544 8.515 0.5971 -2.4441 -0.0489 +55965TIP3 OH277957 10.068 4.707 12.507 -0.6467 -0.1934 0.1421 +55965TIP3 H177958 10.107 4.685 12.422 -1.4502 0.7587 -0.4869 +55965TIP3 H277959 10.104 4.793 12.528 0.2795 -0.8247 1.2321 +55966TIP3 OH277960 0.847 11.459 8.713 0.1140 0.2950 0.0347 +55966TIP3 H177961 0.858 11.523 8.783 -0.6888 1.1761 -0.6208 +55966TIP3 H277962 0.936 11.432 8.691 0.3567 -2.3390 3.4433 +55967TIP3 OH277963 11.307 1.101 10.366 0.5495 -0.3057 0.3315 +55967TIP3 H177964 11.350 1.185 10.352 -0.4020 0.1583 0.0620 +55967TIP3 H277965 11.223 1.109 10.320 0.5298 -1.4789 0.1358 +55968TIP3 OH277966 11.159 2.629 13.959 0.4194 0.3402 -0.4258 +55968TIP3 H177967 11.211 2.691 13.908 -0.1449 2.2421 1.1365 +55968TIP3 H277968 11.160 2.665 14.048 -1.7602 -0.7237 0.1061 +55969TIP3 OH277969 0.367 7.759 11.281 0.1549 -0.7368 0.0785 +55969TIP3 H177970 0.391 7.792 11.195 -2.0604 -1.1012 -0.7649 +55969TIP3 H277971 0.421 7.681 11.294 -0.9946 -1.9747 -2.0269 +55970TIP3 OH277972 8.446 9.505 10.038 -0.0634 0.4507 -0.1353 +55970TIP3 H177973 8.474 9.451 10.112 0.9882 0.5238 -0.4559 +55970TIP3 H277974 8.465 9.595 10.065 -0.5102 0.5502 -0.1465 +55971TIP3 OH277975 10.339 10.823 12.067 -0.0548 0.7290 -0.2679 +55971TIP3 H177976 10.389 10.790 11.993 0.6042 2.2061 -0.5070 +55971TIP3 H277977 10.369 10.772 12.142 0.6241 0.5001 -0.6952 +55972TIP3 OH277978 0.953 1.552 14.271 0.1329 -0.4855 0.2517 +55972TIP3 H177979 0.925 1.462 14.288 -1.5437 -0.3377 -1.3672 +55972TIP3 H277980 0.957 1.558 14.176 -1.9047 1.7138 0.2110 +55973TIP3 OH277981 4.355 2.874 13.900 0.0930 -0.2345 0.6642 +55973TIP3 H177982 4.435 2.867 13.952 0.1564 0.7174 0.7155 +55973TIP3 H277983 4.306 2.945 13.940 0.0165 0.3395 -0.3967 +55974TIP3 OH277984 2.411 11.397 13.848 -0.5017 -0.3476 0.2443 +55974TIP3 H177985 2.465 11.417 13.924 -0.4023 -0.3137 0.1656 +55974TIP3 H277986 2.367 11.479 13.827 0.2159 -0.0892 -0.3250 +55975TIP3 OH277987 8.253 2.966 9.158 -0.0366 0.4047 0.1431 +55975TIP3 H177988 8.295 2.894 9.205 -0.8544 -0.7779 -0.8969 +55975TIP3 H277989 8.325 3.026 9.138 0.8139 -0.5703 0.2115 +55976TIP3 OH277990 2.722 9.097 8.019 0.0072 -0.4871 0.2313 +55976TIP3 H177991 2.808 9.062 8.044 0.6554 -0.1939 -1.4502 +55976TIP3 H277992 2.736 9.135 7.932 -1.6019 0.4623 0.3499 +55977TIP3 OH277993 5.878 2.449 8.455 0.2046 0.5375 -0.4000 +55977TIP3 H177994 5.796 2.453 8.406 0.7154 0.5002 -1.2799 +55977TIP3 H277995 5.869 2.372 8.511 -0.1999 0.2798 -0.8105 +55978TIP3 OH277996 1.836 10.705 10.820 -0.2198 -0.3144 0.2628 +55978TIP3 H177997 1.806 10.774 10.879 -0.2858 -1.7903 2.0890 +55978TIP3 H277998 1.781 10.629 10.843 0.0117 -1.0492 -1.4785 +55979TIP3 OH277999 5.830 4.556 10.904 0.7498 -0.2177 0.5366 +55979TIP3 H178000 5.737 4.566 10.882 1.0544 0.3688 -0.5661 +55979TIP3 H278001 5.857 4.643 10.933 1.0761 -0.2479 0.3277 +55980TIP3 OH278002 4.721 6.295 8.974 -0.1388 0.1557 -0.3053 +55980TIP3 H178003 4.769 6.371 8.941 0.0614 0.2922 0.2891 +55980TIP3 H278004 4.633 6.329 8.993 -0.0271 0.2583 0.0323 +55981TIP3 OH278005 6.441 1.473 9.357 0.5750 -0.2063 -0.5154 +55981TIP3 H178006 6.364 1.512 9.399 0.6513 -0.0197 -0.5450 +55981TIP3 H278007 6.515 1.524 9.390 0.6492 -0.1512 -0.7630 +55982TIP3 OH278008 3.438 6.545 8.795 -0.5462 -0.1454 -0.4490 +55982TIP3 H178009 3.491 6.469 8.818 -1.4596 -0.9867 -1.0042 +55982TIP3 H278010 3.417 6.586 8.878 3.2185 1.8805 -0.2911 +55983TIP3 OH278011 3.308 2.399 8.603 -0.1984 -0.1320 0.1648 +55983TIP3 H178012 3.264 2.372 8.522 -0.6419 1.7266 -0.2618 +55983TIP3 H278013 3.396 2.424 8.575 -0.2712 0.2716 0.2954 +55984TIP3 OH278014 2.162 6.202 9.708 -0.1780 0.3867 -0.0833 +55984TIP3 H178015 2.109 6.254 9.770 -0.2805 -1.1274 1.1624 +55984TIP3 H278016 2.253 6.222 9.733 -0.2110 -0.8768 1.2177 +55985TIP3 OH278017 0.037 5.603 12.815 0.1649 0.1417 -0.0933 +55985TIP3 H178018 0.056 5.554 12.735 -0.7958 0.5420 -0.5880 +55985TIP3 H278019 0.085 5.685 12.806 1.8032 -0.6789 0.7503 +55986TIP3 OH278020 10.890 5.474 10.652 -0.1462 0.0379 -0.0992 +55986TIP3 H178021 10.883 5.505 10.562 -0.7411 -0.7766 -0.3392 +55986TIP3 H278022 10.853 5.545 10.704 1.4450 1.1269 -0.3485 +55987TIP3 OH278023 0.956 10.095 10.441 0.3346 0.1254 -0.1653 +55987TIP3 H178024 1.041 10.053 10.433 1.1560 1.7869 -0.5201 +55987TIP3 H278025 0.919 10.093 10.353 -0.4071 -1.3360 0.1387 +55988TIP3 OH278026 2.108 9.082 13.896 0.0494 0.3197 0.7220 +55988TIP3 H178027 2.062 9.082 13.812 0.2477 0.4732 0.6120 +55988TIP3 H278028 2.189 9.130 13.878 -0.2079 0.9258 1.1646 +55989TIP3 OH278029 5.895 3.092 15.272 -0.6027 0.6622 0.1061 +55989TIP3 H178030 5.832 3.163 15.259 -0.9389 0.3473 -0.0018 +55989TIP3 H278031 5.869 3.025 15.208 0.2528 0.8068 -0.4061 +55990TIP3 OH278032 7.468 0.840 13.369 0.3480 0.4548 0.0281 +55990TIP3 H178033 7.506 0.787 13.298 0.5268 1.7176 -0.8560 +55990TIP3 H278034 7.385 0.871 13.334 0.1575 0.6026 0.6000 +55991TIP3 OH278035 6.118 -0.012 8.470 -0.0137 0.0361 0.2453 +55991TIP3 H178036 6.190 -0.060 8.510 0.4612 2.6130 2.8288 +55991TIP3 H278037 6.154 0.075 8.451 -2.1939 1.1694 0.9172 +55992TIP3 OH278038 11.336 3.004 11.172 0.2540 0.0731 -0.2389 +55992TIP3 H178039 11.270 3.057 11.218 1.9529 0.3839 1.9914 +55992TIP3 H278040 11.300 2.993 11.084 -1.8216 1.9288 0.2819 +55993TIP3 OH278041 7.887 6.016 14.772 0.1565 -0.1780 0.2481 +55993TIP3 H178042 7.821 6.058 14.716 1.6383 2.5767 0.4303 +55993TIP3 H278043 7.841 5.998 14.854 -0.2180 2.7336 0.7898 +55994TIP3 OH278044 9.968 10.955 10.006 0.0693 -0.2749 0.7026 +55994TIP3 H178045 9.933 11.035 9.968 2.6840 0.1773 -1.0741 +55994TIP3 H278046 10.002 10.906 9.931 0.5618 -1.9802 1.9787 +55995TIP3 OH278047 9.139 0.762 8.614 1.1512 0.1311 -0.0654 +55995TIP3 H178048 9.112 0.808 8.535 -0.6425 -0.9742 -0.1588 +55995TIP3 H278049 9.171 0.677 8.583 1.2389 0.0114 0.3403 +55996TIP3 OH278050 4.316 10.908 12.015 -0.5171 -0.3927 0.8723 +55996TIP3 H178051 4.235 10.869 12.048 -0.4093 -0.7436 0.7215 +55996TIP3 H278052 4.292 10.941 11.928 -0.6525 0.0375 1.0658 +55997TIP3 OH278053 7.872 0.797 13.457 0.1628 -0.1978 -0.4666 +55997TIP3 H178054 7.825 0.730 13.408 -0.6553 -0.6890 0.9336 +55997TIP3 H278055 7.815 0.875 13.452 1.9749 1.1228 -3.7130 +55998TIP3 OH278056 8.387 8.572 13.697 -1.3140 0.4471 0.2628 +55998TIP3 H178057 8.384 8.552 13.603 -0.7097 -0.2720 0.3906 +55998TIP3 H278058 8.400 8.488 13.739 -0.3957 0.9017 0.9253 +55999TIP3 OH278059 3.683 0.861 14.268 0.2757 -1.0175 0.0673 +55999TIP3 H178060 3.732 0.937 14.238 -2.4188 0.9101 0.1641 +55999TIP3 H278061 3.626 0.838 14.195 -1.0637 -1.0200 1.0709 +56000TIP3 OH278062 6.260 6.369 12.304 0.4614 -0.1195 -0.0064 +56000TIP3 H178063 6.191 6.303 12.297 0.9249 -0.8408 1.8127 +56000TIP3 H278064 6.213 6.450 12.328 0.2654 -0.7230 1.7559 +56001TIP3 OH278065 8.913 2.675 13.795 -0.1294 0.1661 -0.2056 +56001TIP3 H178066 8.820 2.667 13.817 0.3377 1.6103 2.6740 +56001TIP3 H278067 8.914 2.678 13.699 -2.7374 -2.8580 -0.5015 +56002TIP3 OH278068 11.336 6.483 13.281 -0.0656 0.0121 -0.0497 +56002TIP3 H178069 11.379 6.437 13.353 1.7792 1.6969 0.0253 +56002TIP3 H278070 11.272 6.540 13.323 0.2479 0.2067 0.1680 +56003TIP3 OH278071 8.344 3.094 13.381 -0.2895 -0.0560 -0.4084 +56003TIP3 H178072 8.386 3.178 13.360 0.7925 -0.8112 -1.3799 +56003TIP3 H278073 8.392 3.061 13.457 0.5190 -0.6380 -1.1530 +56004TIP3 OH278074 6.040 11.322 15.452 -0.4999 -0.3365 0.6038 +56004TIP3 H178075 6.005 11.392 15.398 1.2253 -0.9258 -1.4017 +56004TIP3 H278076 5.964 11.270 15.477 -1.6760 1.6271 1.2920 +56005TIP3 OH278077 2.958 1.318 9.504 -0.5914 0.1021 -0.0175 +56005TIP3 H178078 2.906 1.258 9.558 -0.1815 -0.5804 -0.3704 +56005TIP3 H278079 3.042 1.273 9.492 -0.0116 1.0628 0.3066 +56006TIP3 OH278080 5.149 5.382 15.312 0.6964 0.0240 0.3391 +56006TIP3 H178081 5.129 5.330 15.390 -0.0896 -0.5366 -0.2245 +56006TIP3 H278082 5.229 5.429 15.335 0.8910 -0.7016 1.2120 +56007TIP3 OH278083 9.071 10.195 11.046 -0.0760 -0.1483 -0.1195 +56007TIP3 H178084 9.011 10.239 10.985 -0.4918 0.9925 1.0736 +56007TIP3 H278085 9.157 10.226 11.020 0.1218 -2.0732 -2.0800 +56008TIP3 OH278086 8.305 10.716 7.295 0.3518 0.1398 -0.0020 +56008TIP3 H178087 8.399 10.698 7.296 0.1555 -1.1003 -0.9146 +56008TIP3 H278088 8.267 10.645 7.346 -0.1633 0.0200 -0.5386 +56009TIP3 OH278089 9.991 2.054 9.526 -0.5714 0.2624 0.6141 +56009TIP3 H178090 9.998 2.145 9.553 -1.5924 0.3587 0.5676 +56009TIP3 H278091 9.937 2.056 9.447 3.0033 0.0865 -2.0623 +56010TIP3 OH278092 4.806 4.292 9.818 -0.3905 -0.3360 -0.0948 +56010TIP3 H178093 4.873 4.347 9.858 0.8127 -3.2182 2.2420 +56010TIP3 H278094 4.853 4.236 9.757 -1.1670 -0.4423 -0.6146 +56011TIP3 OH278095 9.275 11.413 10.472 -0.1332 -0.4470 0.1702 +56011TIP3 H178096 9.291 11.506 10.489 -1.5953 -0.3363 1.1512 +56011TIP3 H278097 9.304 11.368 10.551 0.0464 -0.7676 -0.0736 +56012TIP3 OH278098 8.002 1.806 9.574 0.6632 -0.2846 -0.0989 +56012TIP3 H178099 7.924 1.812 9.520 1.3866 1.1709 -1.0689 +56012TIP3 H278100 8.074 1.822 9.513 1.6350 -0.5494 0.9541 +56013TIP3 OH278101 3.324 9.526 13.337 -0.0625 -0.3436 -0.2613 +56013TIP3 H178102 3.309 9.611 13.295 0.5201 -0.3219 -0.4216 +56013TIP3 H278103 3.418 9.514 13.335 -0.1592 -1.1016 -0.4300 +56014TIP3 OH278104 2.498 7.237 9.008 0.2420 0.5070 0.2059 +56014TIP3 H178105 2.548 7.205 8.932 2.1526 -0.4713 1.7934 +56014TIP3 H278106 2.416 7.187 9.004 0.9167 -0.6117 -0.4410 +56015TIP3 OH278107 1.449 2.868 10.636 0.8440 -0.0191 -0.5324 +56015TIP3 H178108 1.469 2.798 10.573 0.5095 -0.9577 0.3675 +56015TIP3 H278109 1.425 2.943 10.582 0.7067 -0.7555 -1.5293 +56016TIP3 OH278110 1.838 7.411 11.064 0.3689 0.2030 -0.3878 +56016TIP3 H178111 1.771 7.421 10.996 1.6072 -0.0922 -1.7089 +56016TIP3 H278112 1.919 7.400 11.015 1.2511 -0.4394 1.1619 +56017TIP3 OH278113 3.515 9.263 10.456 0.4334 0.1363 0.3624 +56017TIP3 H178114 3.468 9.260 10.372 1.1123 0.7305 -0.0525 +56017TIP3 H278115 3.463 9.322 10.510 0.4748 0.4654 0.0474 +56018TIP3 OH278116 10.117 1.875 10.849 0.4217 -0.7913 0.1700 +56018TIP3 H178117 10.088 1.849 10.937 -0.3996 0.2942 0.2499 +56018TIP3 H278118 10.041 1.858 10.793 1.1155 -1.9586 -0.4406 +56019TIP3 OH278119 10.867 5.812 9.663 -0.4304 -0.1675 -0.5686 +56019TIP3 H178120 10.812 5.888 9.683 0.6643 0.1664 1.3885 +56019TIP3 H278121 10.810 5.737 9.679 -1.0449 0.1969 -0.9823 +56020TIP3 OH278122 4.429 11.554 12.123 0.5872 -0.0570 -0.0621 +56020TIP3 H178123 4.373 11.521 12.194 2.6527 0.1133 1.7680 +56020TIP3 H278124 4.484 11.620 12.165 1.4121 0.5636 -2.0199 +56021TIP3 OH278125 10.012 6.809 8.972 0.4973 0.1132 -0.5091 +56021TIP3 H178126 10.107 6.811 8.987 0.6147 -1.1520 -0.8862 +56021TIP3 H278127 10.003 6.812 8.876 0.0193 2.5726 -0.4459 +56022TIP3 OH278128 2.248 7.010 13.140 0.3125 -0.5501 0.0123 +56022TIP3 H178129 2.316 7.075 13.161 0.0081 0.2242 -1.3349 +56022TIP3 H278130 2.208 7.043 13.060 -0.4272 -1.9734 -0.2122 +56023TIP3 OH278131 5.259 2.241 8.940 0.0024 -0.5502 -0.2828 +56023TIP3 H178132 5.266 2.309 8.873 0.2211 -0.4713 -0.1812 +56023TIP3 H278133 5.185 2.187 8.912 -1.7276 1.0866 0.8716 +56024TIP3 OH278134 6.058 3.418 14.054 0.2698 0.3515 -0.0662 +56024TIP3 H178135 6.128 3.435 13.991 0.5672 0.7936 0.3801 +56024TIP3 H278136 6.005 3.498 14.053 0.9333 0.8336 1.0796 +56025TIP3 OH278137 7.704 0.228 8.856 0.3533 -0.6469 -0.1889 +56025TIP3 H178138 7.693 0.300 8.794 -0.5549 -1.2213 -0.7125 +56025TIP3 H278139 7.799 0.215 8.862 0.4355 -1.0478 -2.0047 +56026TIP3 OH278140 5.087 6.901 12.584 0.1579 -0.2743 0.4026 +56026TIP3 H178141 5.106 6.988 12.620 1.0838 -0.5392 0.5770 +56026TIP3 H278142 5.030 6.861 12.650 0.8918 -0.3209 1.0223 +56027TIP3 OH278143 11.240 8.483 11.292 0.1314 -0.0186 0.2865 +56027TIP3 H178144 11.168 8.470 11.230 1.3063 -2.5045 -0.7173 +56027TIP3 H278145 11.291 8.554 11.255 0.5849 -1.1909 -1.4679 +56028TIP3 OH278146 2.685 8.951 13.023 0.0531 0.0169 0.0697 +56028TIP3 H178147 2.685 8.988 13.111 1.3327 1.1521 -0.3725 +56028TIP3 H278148 2.610 8.891 13.022 0.6178 -0.8390 2.2620 +56029TIP3 OH278149 3.984 5.873 8.860 0.0174 0.1022 -0.4813 +56029TIP3 H178150 3.944 5.952 8.825 0.7098 0.0420 -1.4412 +56029TIP3 H278151 3.960 5.804 8.798 0.2451 -0.2594 -0.1782 +56030TIP3 OH278152 10.105 7.889 11.105 0.5298 0.6444 0.1365 +56030TIP3 H178153 10.145 7.853 11.185 0.1661 -0.1311 -0.0224 +56030TIP3 H278154 10.075 7.976 11.131 0.1590 0.2934 0.9396 +56031TIP3 OH278155 9.806 8.887 10.200 0.8356 0.6364 -0.0349 +56031TIP3 H178156 9.872 8.953 10.221 0.6090 0.6489 0.6883 +56031TIP3 H278157 9.754 8.926 10.130 2.1541 0.2443 -1.2679 +56032TIP3 OH278158 5.549 3.964 8.710 0.6114 0.4148 0.1371 +56032TIP3 H178159 5.485 3.932 8.773 0.5032 2.3123 1.0466 +56032TIP3 H278160 5.627 3.909 8.724 -0.4514 -1.2777 -0.3304 +56033TIP3 OH278161 3.528 9.100 8.774 0.1020 0.0841 -0.1218 +56033TIP3 H178162 3.597 9.111 8.709 -0.8040 0.7651 -0.9914 +56033TIP3 H278163 3.447 9.108 8.725 -0.6208 -1.0099 0.8293 +56034TIP3 OH278164 1.698 8.947 10.633 -0.2174 -0.3318 0.0442 +56034TIP3 H178165 1.692 8.856 10.604 -0.5032 -0.7612 1.3637 +56034TIP3 H278166 1.647 8.996 10.569 1.7419 -0.7527 -1.9637 +56035TIP3 OH278167 0.621 8.939 13.876 0.2654 0.1238 0.1426 +56035TIP3 H178168 0.562 8.879 13.831 -0.1450 0.6436 -0.0215 +56035TIP3 H278169 0.686 8.883 13.917 0.4051 -0.3837 -0.7547 +56036TIP3 OH278170 3.445 2.791 9.720 0.1101 0.1479 -0.3196 +56036TIP3 H178171 3.455 2.734 9.796 0.3364 0.6336 0.0223 +56036TIP3 H278172 3.500 2.751 9.652 1.3663 0.6965 0.3437 +56037TIP3 OH278173 2.167 6.193 8.553 -0.4403 0.5586 -0.3916 +56037TIP3 H178174 2.094 6.145 8.514 1.2155 -0.9701 -1.7715 +56037TIP3 H278175 2.210 6.236 8.480 1.3163 -0.3679 0.0479 +56038TIP3 OH278176 1.577 6.367 13.474 -0.5404 0.1610 0.0835 +56038TIP3 H178177 1.494 6.390 13.433 0.1748 0.0646 -1.5096 +56038TIP3 H278178 1.638 6.434 13.445 0.2589 -0.5670 0.0296 +56039TIP3 OH278179 7.407 2.889 12.683 -0.2409 0.1047 0.1935 +56039TIP3 H178180 7.494 2.918 12.657 -0.6556 0.3342 -0.9832 +56039TIP3 H278181 7.391 2.934 12.766 0.8734 -0.1825 0.5752 +56040TIP3 OH278182 9.581 7.050 14.179 -0.4107 -0.2990 0.3035 +56040TIP3 H178183 9.511 6.985 14.172 0.3317 -1.2589 1.5150 +56040TIP3 H278184 9.645 7.025 14.112 -0.2633 -0.6417 0.5731 +56041TIP3 OH278185 3.409 8.266 10.501 -0.4080 -0.1273 0.4406 +56041TIP3 H178186 3.327 8.221 10.522 -0.4723 -1.0154 -1.4648 +56041TIP3 H278187 3.391 8.310 10.418 0.9030 0.0264 0.2199 +56042TIP3 OH278188 1.179 1.585 11.217 -0.1065 0.1435 -0.3267 +56042TIP3 H178189 1.224 1.504 11.238 1.5289 1.0128 -0.3203 +56042TIP3 H278190 1.238 1.631 11.158 -1.8192 0.5422 -1.8248 +56043TIP3 OH278191 5.128 5.008 14.123 -0.4590 0.1493 -0.0888 +56043TIP3 H178192 5.039 5.038 14.103 -0.2758 1.0906 0.4315 +56043TIP3 H278193 5.183 5.086 14.110 0.2259 -0.3088 0.0071 +56044TIP3 OH278194 9.263 6.593 9.216 0.1506 -0.3002 -0.0867 +56044TIP3 H178195 9.347 6.613 9.258 -1.0876 0.3809 2.2650 +56044TIP3 H278196 9.242 6.504 9.245 -0.8778 0.3020 1.1589 +56045TIP3 OH278197 3.532 6.495 9.225 0.5306 -0.5738 -0.5297 +56045TIP3 H178198 3.591 6.532 9.159 1.0040 -2.6284 -1.3157 +56045TIP3 H278199 3.583 6.499 9.307 0.8685 -0.2435 -0.7529 +56046TIP3 OH278200 6.192 8.852 12.603 -0.0537 -0.3385 -0.5203 +56046TIP3 H178201 6.104 8.874 12.572 -1.2404 -1.6673 1.5999 +56046TIP3 H278202 6.211 8.767 12.562 -0.2604 -0.5804 -0.1244 +56047TIP3 OH278203 6.717 8.579 12.626 0.7160 0.4818 0.1934 +56047TIP3 H178204 6.810 8.587 12.644 0.3933 3.2049 1.1030 +56047TIP3 H278205 6.707 8.609 12.535 0.8275 -0.8906 -0.2886 +56048TIP3 OH278206 1.537 2.496 11.602 0.3393 -0.2979 -0.2841 +56048TIP3 H178207 1.445 2.478 11.586 0.4944 -1.7397 0.3329 +56048TIP3 H278208 1.579 2.485 11.517 0.3118 -2.3131 -0.0954 +56049TIP3 OH278209 3.119 0.632 12.586 0.2862 -0.0218 0.3010 +56049TIP3 H178210 3.064 0.702 12.549 0.1796 -1.8230 -3.4723 +56049TIP3 H278211 3.058 0.559 12.600 0.9470 -0.4595 0.9310 +56050TIP3 OH278212 1.497 2.412 12.136 -0.1763 0.3019 0.4405 +56050TIP3 H178213 1.560 2.341 12.148 -1.3708 -0.9368 -0.4366 +56050TIP3 H278214 1.447 2.387 12.058 -0.7218 2.0397 0.1916 +56051TIP3 OH278215 6.586 8.983 13.418 0.2083 0.5343 -0.3656 +56051TIP3 H178216 6.630 8.913 13.370 -0.0034 -0.9407 1.4665 +56051TIP3 H278217 6.501 8.945 13.442 0.5900 0.9176 1.7434 +56052TIP3 OH278218 1.306 9.960 9.470 0.4365 -0.1615 0.1362 +56052TIP3 H178219 1.381 9.911 9.504 1.1783 0.4820 -0.5430 +56052TIP3 H278220 1.256 9.985 9.548 1.6266 0.5286 0.6953 +56053TIP3 OH278221 7.358 2.241 14.084 0.5382 0.1833 0.1146 +56053TIP3 H178222 7.325 2.316 14.134 0.3525 -0.2814 0.6892 +56053TIP3 H278223 7.444 2.223 14.121 -0.5454 -1.6431 1.8994 +56054TIP3 OH278224 5.299 5.931 11.792 -0.3435 -0.3630 -0.4927 +56054TIP3 H178225 5.310 5.966 11.880 0.5665 0.3289 -0.8697 +56054TIP3 H278226 5.259 6.003 11.743 -2.1088 -1.1822 -0.3521 +56055TIP3 OH278227 4.368 11.130 12.164 -0.0877 -0.3919 -0.7097 +56055TIP3 H178228 4.358 11.054 12.107 1.3844 -0.0022 -1.5280 +56055TIP3 H278229 4.460 11.155 12.156 -0.3116 0.8887 0.2957 +56056TIP3 OH278230 3.340 1.521 9.504 -0.1672 -0.3203 -0.6604 +56056TIP3 H178231 3.341 1.601 9.451 -0.1428 0.0666 -0.0856 +56056TIP3 H278232 3.424 1.521 9.549 -0.9311 0.3449 0.8141 +56057TIP3 OH278233 4.691 0.401 7.416 0.7564 -0.0088 0.8649 +56057TIP3 H178234 4.643 0.397 7.333 2.3121 -0.1082 -0.0918 +56057TIP3 H278235 4.724 0.491 7.420 -0.6401 0.4698 2.2020 +56058TIP3 OH278236 4.100 2.370 14.984 -0.5439 0.3288 -0.3809 +56058TIP3 H178237 4.005 2.384 14.985 -0.7912 -1.1091 0.3378 +56058TIP3 H278238 4.120 2.343 15.074 0.6209 0.9700 -0.4289 +56059TIP3 OH278239 6.705 5.217 9.609 -0.2515 -0.3200 0.3748 +56059TIP3 H178240 6.686 5.308 9.585 2.0258 -0.0827 -0.8360 +56059TIP3 H278241 6.777 5.224 9.672 0.7256 -1.2703 -0.5859 +56060TIP3 OH278242 1.002 5.501 13.921 0.2137 -0.4845 -0.1553 +56060TIP3 H178243 0.930 5.455 13.878 -0.3307 -2.0479 2.1995 +56060TIP3 H278244 1.017 5.451 14.002 0.6134 2.6539 1.8894 +56061TIP3 OH278245 0.695 10.347 7.810 -0.0506 0.1080 0.3879 +56061TIP3 H178246 0.627 10.408 7.779 0.7100 2.4117 2.9323 +56061TIP3 H278247 0.736 10.316 7.729 -1.3404 1.9511 -1.0964 +56062TIP3 OH278248 2.059 4.848 11.426 0.3086 -1.1927 -0.5812 +56062TIP3 H178249 2.151 4.856 11.401 0.1442 -1.0849 -1.1592 +56062TIP3 H278250 2.060 4.851 11.522 0.7979 0.0892 -0.6027 +56063TIP3 OH278251 4.215 1.548 7.864 0.6433 0.0960 -0.6284 +56063TIP3 H178252 4.304 1.518 7.884 1.1090 1.6168 -0.2509 +56063TIP3 H278253 4.214 1.560 7.769 1.2469 1.2068 -0.5119 +56064TIP3 OH278254 10.331 5.402 8.261 0.7307 0.5416 0.5045 +56064TIP3 H178255 10.359 5.408 8.170 0.4148 -0.3352 0.3451 +56064TIP3 H278256 10.251 5.455 8.266 1.3105 1.4430 0.5200 +56065TIP3 OH278257 11.106 11.382 13.395 -0.2626 -0.1059 -0.6220 +56065TIP3 H178258 11.019 11.408 13.367 -0.0121 0.1206 -1.2057 +56065TIP3 H278259 11.116 11.292 13.364 -0.7250 -0.5621 0.4754 +56066TIP3 OH278260 4.702 11.015 13.505 -0.3933 -0.4502 -0.1217 +56066TIP3 H178261 4.710 10.920 13.494 2.7947 -0.1148 -2.0482 +56066TIP3 H278262 4.652 11.044 13.428 2.3043 -0.3155 -1.9940 +56067TIP3 OH278263 6.630 0.381 8.688 -0.0133 0.2181 0.2644 +56067TIP3 H178264 6.574 0.434 8.630 2.1385 -0.3353 -2.5644 +56067TIP3 H278265 6.610 0.290 8.664 1.5179 0.0006 -0.3368 +56068TIP3 OH278266 2.955 9.030 15.180 -0.2268 -0.0376 -0.7566 +56068TIP3 H178267 3.040 9.013 15.221 0.2012 2.5670 -0.3349 +56068TIP3 H278268 2.895 8.968 15.221 0.7190 0.6675 1.9268 +56069TIP3 OH278269 1.494 10.171 13.648 0.3333 0.9513 0.3572 +56069TIP3 H178270 1.530 10.212 13.727 1.4858 0.9786 -0.1769 +56069TIP3 H278271 1.517 10.079 13.656 0.0160 0.8636 0.2806 +56070TIP3 OH278272 2.831 4.214 8.414 0.7114 0.2551 -0.1665 +56070TIP3 H178273 2.823 4.243 8.504 -1.8806 0.5010 -0.3853 +56070TIP3 H278274 2.861 4.123 8.420 1.2282 0.4820 0.8822 +56071TIP3 OH278275 2.332 2.599 14.454 0.6008 -0.8930 0.4095 +56071TIP3 H178276 2.284 2.616 14.535 1.6655 -1.1949 1.1245 +56071TIP3 H278277 2.358 2.507 14.461 -0.5529 -1.3603 -0.9604 +56072TIP3 OH278278 1.245 10.635 13.906 -0.2922 -0.4818 0.3624 +56072TIP3 H178279 1.248 10.708 13.966 3.1093 -0.9169 0.8793 +56072TIP3 H278280 1.155 10.602 13.913 -1.3020 2.2732 1.6667 +56073TIP3 OH278281 9.047 0.130 10.415 0.5275 0.1450 0.3025 +56073TIP3 H178282 8.972 0.092 10.460 0.5303 -0.1860 0.0323 +56073TIP3 H278283 9.031 0.225 10.417 -1.3734 0.0077 -2.2194 +56074TIP3 OH278284 11.423 10.608 14.304 -0.0024 -0.2440 -0.5942 +56074TIP3 H178285 11.437 10.517 14.330 -1.5639 0.1083 1.8125 +56074TIP3 H278286 11.505 10.652 14.325 0.0471 -0.7097 0.1957 +56075TIP3 OH278287 9.249 3.004 7.929 -0.0538 -0.4103 0.3631 +56075TIP3 H178288 9.307 2.944 7.975 -0.6397 -0.1773 1.4501 +56075TIP3 H278289 9.176 2.949 7.899 0.0577 -0.4687 0.1986 +56076TIP3 OH278290 4.574 4.353 9.043 0.0120 -0.1333 -0.1593 +56076TIP3 H178291 4.591 4.403 8.963 -1.1907 -1.0631 -1.0502 +56076TIP3 H278292 4.510 4.405 9.092 3.3608 2.2668 2.1088 +56077TIP3 OH278293 8.957 4.065 7.395 0.3206 0.0693 0.1982 +56077TIP3 H178294 8.978 3.984 7.349 0.6199 -0.3415 1.0355 +56077TIP3 H278295 9.042 4.101 7.420 0.1977 0.7558 -0.3518 +56078TIP3 OH278296 4.895 10.799 9.176 -0.0908 1.1127 0.2808 +56078TIP3 H178297 4.811 10.760 9.151 -0.6094 1.8829 0.7925 +56078TIP3 H278298 4.886 10.892 9.155 1.0853 1.0164 -0.8084 +56079TIP3 OH278299 2.019 5.749 13.883 -0.1264 -0.6435 0.1509 +56079TIP3 H178300 2.078 5.713 13.949 0.8217 1.9697 0.8449 +56079TIP3 H278301 2.000 5.837 13.913 -0.5097 0.2957 -2.5273 +56080TIP3 OH278302 4.916 2.117 14.602 -0.3445 0.0013 -0.1121 +56080TIP3 H178303 4.935 2.025 14.582 0.6610 0.2913 -0.5220 +56080TIP3 H278304 4.873 2.150 14.522 -0.7972 -0.1280 0.0721 +56081TIP3 OH278305 4.841 6.371 13.436 0.6227 0.2047 -0.0146 +56081TIP3 H178306 4.883 6.364 13.351 -0.2333 0.3875 -0.4612 +56081TIP3 H278307 4.748 6.376 13.417 0.4446 0.7165 0.9025 +56082TIP3 OH278308 8.795 0.174 11.001 0.7519 -0.1635 0.3583 +56082TIP3 H178309 8.855 0.138 11.066 0.1406 -0.6001 0.6920 +56082TIP3 H278310 8.779 0.263 11.031 2.2771 0.4349 -0.4763 +56083TIP3 OH278311 8.076 1.238 10.521 -0.1281 0.6006 -0.1045 +56083TIP3 H178312 8.004 1.228 10.582 -0.0927 0.2953 -0.1066 +56083TIP3 H278313 8.149 1.191 10.562 -0.6111 -1.2106 -1.1997 +56084TIP3 OH278314 4.013 2.493 10.508 -0.0283 0.0369 0.4255 +56084TIP3 H178315 4.066 2.422 10.471 -0.0320 0.2306 0.0456 +56084TIP3 H278316 3.949 2.448 10.563 0.8211 -0.1677 1.2715 +56085TIP3 OH278317 5.898 7.962 9.418 0.0470 0.1102 -0.4798 +56085TIP3 H178318 5.931 7.943 9.506 -0.6269 0.1853 -0.2082 +56085TIP3 H278319 5.969 8.010 9.376 1.7684 -2.7696 -1.1362 +56086TIP3 OH278320 7.930 7.947 7.822 0.4043 -0.1470 0.1831 +56086TIP3 H178321 7.890 7.879 7.767 2.4028 0.3947 -2.0929 +56086TIP3 H278322 8.018 7.913 7.841 -0.1146 -0.1784 2.9219 +56087TIP3 OH278323 2.497 1.044 9.644 0.1060 -0.2781 -0.0481 +56087TIP3 H178324 2.455 1.063 9.728 -0.7383 1.0107 -0.7218 +56087TIP3 H278325 2.469 0.955 9.623 -1.5197 0.1775 0.0201 +56088TIP3 OH278326 8.823 4.974 13.957 -0.3555 -0.2615 0.6008 +56088TIP3 H178327 8.893 4.994 13.895 -1.1907 0.4433 -0.1289 +56088TIP3 H278328 8.789 5.060 13.983 -0.5600 -0.5768 1.4155 +56089TIP3 OH278329 6.018 11.260 11.708 -0.5171 -0.1520 -0.3492 +56089TIP3 H178330 5.981 11.271 11.620 1.8142 -0.6249 -1.4712 +56089TIP3 H278331 6.103 11.218 11.693 -0.1965 -0.5515 2.1797 +56090TIP3 OH278332 8.086 10.183 7.081 0.5627 -0.2947 -0.0283 +56090TIP3 H178333 8.054 10.205 6.993 1.0303 -0.9137 -0.3670 +56090TIP3 H278334 8.156 10.245 7.097 -0.2192 0.5066 0.3564 +56091TIP3 OH278335 5.315 5.945 14.437 -0.5631 -0.2562 0.1007 +56091TIP3 H178336 5.365 6.016 14.477 -1.2157 -0.3895 1.1911 +56091TIP3 H278337 5.375 5.870 14.439 -0.0805 0.1109 -0.5142 +56092TIP3 OH278338 0.686 7.941 12.980 0.0629 -0.1101 0.2156 +56092TIP3 H178339 0.646 7.864 13.020 -0.6340 -0.0754 -0.3895 +56092TIP3 H278340 0.747 7.904 12.916 -0.3788 -0.1724 -0.1795 +56093TIP3 OH278341 10.633 8.028 10.292 0.2774 0.6356 0.5918 +56093TIP3 H178342 10.633 7.953 10.351 -1.2419 -0.2067 -0.3974 +56093TIP3 H278343 10.611 7.991 10.206 -2.1943 2.3619 0.3729 +56094TIP3 OH278344 5.415 9.783 12.485 -0.4190 -0.3858 -0.3640 +56094TIP3 H178345 5.322 9.765 12.471 -0.1686 -0.1217 -2.9255 +56094TIP3 H278346 5.460 9.716 12.434 0.6933 1.2768 -1.6932 +56095TIP3 OH278347 3.447 5.424 8.652 0.1406 0.5426 0.1838 +56095TIP3 H178348 3.421 5.343 8.609 -0.0412 -0.1089 1.4727 +56095TIP3 H278349 3.397 5.492 8.607 0.5643 0.0037 -1.1491 +56096TIP3 OH278350 2.662 1.636 12.594 0.1866 0.1676 -0.4027 +56096TIP3 H178351 2.723 1.682 12.536 -0.5072 -0.0366 -1.3089 +56096TIP3 H278352 2.703 1.642 12.680 1.9275 -0.6988 -1.1090 +56097TIP3 OH278353 0.427 10.602 7.417 0.4657 0.1902 0.0269 +56097TIP3 H178354 0.354 10.605 7.355 0.1400 -1.6237 0.2584 +56097TIP3 H278355 0.505 10.622 7.364 -0.0052 0.4102 -0.5895 +56098TIP3 OH278356 2.030 3.197 14.198 0.0282 0.1098 0.4049 +56098TIP3 H178357 2.034 3.292 14.182 1.2711 -0.0695 -0.4538 +56098TIP3 H278358 2.119 3.173 14.223 -0.2627 -0.8451 0.5504 +56099TIP3 OH278359 7.351 9.367 14.216 0.4488 -0.2382 -0.0878 +56099TIP3 H178360 7.330 9.347 14.307 0.5508 -0.9337 -0.2099 +56099TIP3 H278361 7.437 9.327 14.201 0.8083 0.5769 -0.2605 +56100TIP3 OH278362 5.642 6.788 13.134 -0.2800 0.0327 -0.5485 +56100TIP3 H178363 5.649 6.692 13.137 0.3142 0.0837 -0.1135 +56100TIP3 H278364 5.550 6.805 13.152 -0.2679 -0.4376 -0.0011 +56101TIP3 OH278365 4.905 9.593 10.152 0.2906 -0.5452 0.1260 +56101TIP3 H178366 4.931 9.522 10.093 -0.1518 -0.3947 -0.2518 +56101TIP3 H278367 4.813 9.577 10.170 -0.4649 1.1871 -1.7827 +56102TIP3 OH278368 9.811 3.353 13.718 0.6513 -0.0444 -0.2159 +56102TIP3 H178369 9.764 3.285 13.766 1.3683 -0.2897 0.1472 +56102TIP3 H278370 9.849 3.409 13.786 -0.6949 1.2876 -0.4973 +56103TIP3 OH278371 3.642 5.619 12.194 0.4459 0.0724 0.3041 +56103TIP3 H178372 3.721 5.570 12.172 0.5055 0.2859 0.0445 +56103TIP3 H278373 3.651 5.638 12.288 0.9252 0.4919 0.1782 +56104TIP3 OH278374 7.567 1.140 14.810 -0.5938 -0.0971 -0.1250 +56104TIP3 H178375 7.540 1.222 14.768 -0.4949 1.0983 1.9852 +56104TIP3 H278376 7.592 1.083 14.738 0.6004 2.1815 -1.6398 +56105TIP3 OH278377 5.856 9.379 14.570 -0.3546 -0.2446 -0.1080 +56105TIP3 H178378 5.872 9.469 14.599 1.7168 -0.3513 -0.7836 +56105TIP3 H278379 5.826 9.334 14.649 -1.7346 1.0718 0.1752 +56106TIP3 OH278380 11.222 6.812 8.615 -0.0210 0.1413 -0.0577 +56106TIP3 H178381 11.176 6.741 8.570 1.3275 -0.1340 -1.0526 +56106TIP3 H278382 11.210 6.888 8.558 -0.0373 0.3068 0.1657 +56107TIP3 OH278383 8.239 0.046 14.455 0.5545 0.0776 0.0238 +56107TIP3 H178384 8.163 0.015 14.504 1.4419 0.1380 1.4816 +56107TIP3 H278385 8.212 0.040 14.363 -1.2276 0.1619 0.5067 +56108TIP3 OH278386 6.233 7.390 13.879 -0.1121 0.4693 0.3640 +56108TIP3 H178387 6.319 7.432 13.884 0.3561 -0.4663 0.2163 +56108TIP3 H278388 6.251 7.297 13.874 -1.1740 0.1849 1.4174 +56109TIP3 OH278389 1.847 5.293 11.354 -0.4142 0.2269 -0.5329 +56109TIP3 H178390 1.908 5.265 11.286 -2.2744 -0.2107 -2.0787 +56109TIP3 H278391 1.799 5.214 11.379 -1.2633 0.7949 -0.3072 +56110TIP3 OH278392 7.857 3.542 12.488 0.1653 0.0117 0.0362 +56110TIP3 H178393 7.888 3.587 12.409 2.7661 0.9043 1.4232 +56110TIP3 H278394 7.923 3.475 12.504 -1.0175 -1.0222 0.7552 +56111TIP3 OH278395 5.069 2.786 12.845 -0.3902 0.1966 -0.5765 +56111TIP3 H178396 4.994 2.729 12.859 -0.7199 -0.0027 -2.7813 +56111TIP3 H278397 5.047 2.867 12.890 -1.7178 -0.0422 -0.7638 +56112TIP3 OH278398 2.810 4.537 12.837 0.4850 -0.0510 -0.2535 +56112TIP3 H178399 2.893 4.509 12.798 0.2036 -1.0134 -0.1869 +56112TIP3 H278400 2.804 4.489 12.919 -1.3210 -2.0180 -1.4313 +56113TIP3 OH278401 11.329 11.339 7.790 0.2503 -0.2341 0.3493 +56113TIP3 H178402 11.255 11.304 7.739 -0.3745 -0.8301 1.6099 +56113TIP3 H278403 11.328 11.433 7.772 -0.5486 -0.3009 -0.0105 +56114TIP3 OH278404 11.292 10.212 12.365 0.3971 0.1957 0.2605 +56114TIP3 H178405 11.307 10.131 12.316 -2.5980 0.8796 -2.1180 +56114TIP3 H278406 11.239 10.185 12.440 -0.1308 -0.1345 -0.2253 +56115TIP3 OH278407 1.152 0.037 9.358 -0.3188 0.1761 0.0645 +56115TIP3 H178408 1.193 0.121 9.376 0.3013 0.4607 -2.3012 +56115TIP3 H278409 1.058 0.054 9.363 -0.1989 1.0394 -0.4116 +56116TIP3 OH278410 4.219 6.240 9.414 -0.0404 0.4305 0.2546 +56116TIP3 H178411 4.149 6.305 9.411 -0.6614 -0.1744 1.1607 +56116TIP3 H278412 4.187 6.172 9.474 1.7201 0.6040 1.4862 +56117TIP3 OH278413 1.884 9.709 14.510 -0.7376 -0.1233 -0.4560 +56117TIP3 H178414 1.795 9.743 14.523 -1.0228 -1.0704 0.1482 +56117TIP3 H278415 1.875 9.614 14.517 0.4375 -0.1939 0.3623 +56118TIP3 OH278416 9.970 4.380 8.426 0.4293 0.2654 -0.3374 +56118TIP3 H178417 10.021 4.414 8.353 1.1532 0.6729 0.3415 +56118TIP3 H278418 9.884 4.423 8.417 0.8233 1.0689 -0.4007 +56119TIP3 OH278419 0.392 0.936 14.108 -0.0065 0.2430 -0.2541 +56119TIP3 H178420 0.448 0.880 14.161 0.1036 0.7709 0.1868 +56119TIP3 H278421 0.306 0.930 14.149 -0.1489 -0.1166 -0.5951 +56120TIP3 OH278422 10.417 0.809 15.019 0.4256 0.8407 0.2328 +56120TIP3 H178423 10.435 0.886 14.965 -0.1047 0.0229 -1.1603 +56120TIP3 H278424 10.476 0.742 14.985 -0.3758 0.1252 0.2269 +56121TIP3 OH278425 2.418 8.737 12.929 0.4206 0.2881 0.1027 +56121TIP3 H178426 2.390 8.694 13.010 2.2808 -1.8024 -0.2702 +56121TIP3 H278427 2.499 8.692 12.904 0.3924 1.4598 -2.4622 +56122TIP3 OH278428 6.308 10.780 7.784 0.1277 -0.8001 -0.0436 +56122TIP3 H178429 6.360 10.851 7.748 0.3423 -1.2935 -0.7241 +56122TIP3 H278430 6.279 10.730 7.708 -0.9186 -0.8361 0.3506 +56123TIP3 OH278431 10.972 8.171 11.413 0.2533 0.4890 -0.1778 +56123TIP3 H178432 10.981 8.239 11.479 0.5477 -0.1707 0.4757 +56123TIP3 H278433 11.060 8.160 11.377 0.7263 -1.1654 1.3762 +56124TIP3 OH278434 5.802 2.245 12.162 0.0311 -0.4721 0.5147 +56124TIP3 H178435 5.801 2.228 12.068 -1.1368 -1.1240 0.6387 +56124TIP3 H278436 5.843 2.331 12.170 0.4945 -0.5787 -0.5540 +56125TIP3 OH278437 2.434 11.236 13.614 -0.1319 -0.0892 0.2857 +56125TIP3 H178438 2.349 11.270 13.586 -0.3326 -0.6736 0.1568 +56125TIP3 H278439 2.428 11.233 13.710 -1.0866 -2.1164 0.2298 +56126TIP3 OH278440 7.337 10.491 6.865 0.1640 0.3246 -0.0994 +56126TIP3 H178441 7.287 10.564 6.828 0.3613 -0.3474 -1.7638 +56126TIP3 H278442 7.273 10.419 6.872 0.0366 0.5334 1.2788 +56127TIP3 OH278443 3.597 1.151 9.152 0.2985 -0.2266 -0.6986 +56127TIP3 H178444 3.591 1.062 9.118 -0.9874 -0.3046 -0.3061 +56127TIP3 H278445 3.558 1.146 9.239 -0.4687 0.8718 -0.9614 +56128TIP3 OH278446 6.281 10.550 9.308 0.5315 -0.3756 -0.1675 +56128TIP3 H178447 6.214 10.618 9.309 0.1167 -0.7803 0.9876 +56128TIP3 H278448 6.318 10.550 9.396 1.4091 -0.7837 -0.5228 +56129TIP3 OH278449 8.105 10.301 11.850 0.3798 0.0676 -0.4623 +56129TIP3 H178450 8.160 10.316 11.927 1.5016 -2.0101 -0.8149 +56129TIP3 H278451 8.138 10.220 11.811 -1.1683 0.2320 -2.2665 +56130TIP3 OH278452 6.177 4.311 8.898 0.5587 0.2022 0.1037 +56130TIP3 H178453 6.129 4.233 8.925 -1.2252 0.2206 -2.6032 +56130TIP3 H278454 6.254 4.278 8.852 0.8591 0.0990 0.6720 +56131TIP3 OH278455 6.622 8.216 11.817 0.7072 0.4263 -0.1550 +56131TIP3 H178456 6.529 8.242 11.812 0.5252 -0.4310 -2.4644 +56131TIP3 H278457 6.658 8.271 11.887 -1.0214 2.4594 -0.7446 +56132TIP3 OH278458 2.498 0.101 8.792 -0.1345 0.2263 -0.0530 +56132TIP3 H178459 2.500 0.007 8.777 -0.0617 0.2004 0.1197 +56132TIP3 H278460 2.499 0.110 8.888 -1.4638 0.3599 -0.0284 +56133TIP3 OH278461 4.650 6.079 13.083 -0.0737 -0.0773 -0.5863 +56133TIP3 H178462 4.681 6.051 13.169 -0.0555 -1.9164 -1.1345 +56133TIP3 H278463 4.666 6.173 13.080 2.1256 -0.3565 0.5156 +56134TIP3 OH278464 1.466 3.864 11.175 0.2780 0.2125 -0.1233 +56134TIP3 H178465 1.384 3.815 11.171 -0.2034 0.9645 0.2432 +56134TIP3 H278466 1.529 3.802 11.210 0.4622 -1.1156 -2.6056 +56135TIP3 OH278467 3.786 0.509 14.116 0.5598 0.3340 -0.9161 +56135TIP3 H178468 3.702 0.498 14.070 1.2083 -2.0393 -1.6660 +56135TIP3 H278469 3.847 0.454 14.068 2.2863 1.0473 0.3561 +56136TIP3 OH278470 10.356 9.021 9.401 -0.4448 0.1459 -0.1326 +56136TIP3 H178471 10.329 8.936 9.435 -0.0501 -0.3777 -1.0768 +56136TIP3 H278472 10.278 9.056 9.359 -0.6275 0.2814 0.3223 +56137TIP3 OH278473 4.901 0.800 9.641 0.7245 -0.6479 0.1749 +56137TIP3 H178474 4.825 0.785 9.698 0.7200 0.3761 0.4642 +56137TIP3 H278475 4.920 0.715 9.603 -0.9076 -0.8233 -0.3136 +56138TIP3 OH278476 1.288 7.762 9.686 -1.0463 0.9378 0.2926 +56138TIP3 H178477 1.320 7.690 9.632 -0.7045 1.1344 0.2292 +56138TIP3 H278478 1.350 7.833 9.670 -0.2289 0.6217 1.8736 +56139TIP3 OH278479 11.593 4.564 10.674 -0.1428 0.6842 -0.6237 +56139TIP3 H178480 11.564 4.630 10.611 -1.2182 -0.4344 -1.3370 +56139TIP3 H278481 11.523 4.499 10.675 0.4435 0.0314 0.7881 +56140TIP3 OH278482 10.922 1.222 8.212 0.2950 -0.7992 0.2789 +56140TIP3 H178483 11.003 1.246 8.257 0.5912 -0.8618 -0.2152 +56140TIP3 H278484 10.889 1.305 8.176 -0.3302 -0.6235 1.2241 +56141TIP3 OH278485 5.634 4.193 13.091 0.1684 -0.2727 -0.0853 +56141TIP3 H178486 5.583 4.214 13.013 -0.3012 -1.6011 -0.1515 +56141TIP3 H278487 5.617 4.265 13.152 -0.0579 0.3832 -0.9181 +56142TIP3 OH278488 5.211 3.307 12.717 -0.0729 -0.1481 0.2907 +56142TIP3 H178489 5.299 3.334 12.742 -0.6276 1.1857 0.8819 +56142TIP3 H278490 5.154 3.344 12.784 -1.1577 -0.3130 -0.5080 +56143TIP3 OH278491 9.844 9.810 13.163 -0.2126 -0.2189 -0.1919 +56143TIP3 H178492 9.770 9.834 13.108 -0.1387 1.4450 0.3741 +56143TIP3 H278493 9.921 9.831 13.111 -0.1212 -0.9175 -0.3562 +56144TIP3 OH278494 4.812 3.135 8.094 -0.2121 0.4599 -0.1307 +56144TIP3 H178495 4.862 3.093 8.024 2.8526 2.3925 0.6881 +56144TIP3 H278496 4.806 3.068 8.163 0.2059 -0.2028 -0.7240 +56145TIP3 OH278497 10.771 11.417 12.042 0.6355 0.2590 0.4079 +56145TIP3 H178498 10.801 11.404 11.952 0.4031 1.0804 0.2043 +56145TIP3 H278499 10.848 11.398 12.096 0.4517 -1.4540 0.1288 +56146TIP3 OH278500 1.416 1.525 10.431 -0.3420 0.2548 -0.0351 +56146TIP3 H178501 1.322 1.529 10.450 -0.2902 1.0101 0.0950 +56146TIP3 H278502 1.439 1.434 10.448 -0.9568 0.1678 0.3910 +56147TIP3 OH278503 5.196 9.034 12.330 -0.0645 0.7281 0.5772 +56147TIP3 H178504 5.155 9.114 12.364 0.4291 0.8230 0.9637 +56147TIP3 H278505 5.161 9.025 12.241 1.9428 2.9127 -0.5511 +56148TIP3 OH278506 9.519 6.517 12.657 0.6862 0.6404 0.6118 +56148TIP3 H178507 9.563 6.456 12.716 0.1420 -0.5474 -0.1912 +56148TIP3 H278508 9.462 6.568 12.715 0.5462 -0.1525 1.1930 +56149TIP3 OH278509 8.808 11.337 12.342 0.1257 -0.3813 -0.1072 +56149TIP3 H178510 8.754 11.258 12.346 -0.9044 0.3195 0.0584 +56149TIP3 H278511 8.897 11.304 12.327 -0.5105 -1.5022 -1.6403 +56150TIP3 OH278512 10.469 7.876 7.080 -0.0745 -0.0611 0.5316 +56150TIP3 H178513 10.531 7.948 7.091 -1.7560 1.0434 4.4077 +56150TIP3 H278514 10.412 7.906 7.009 -0.4396 2.3208 1.7084 +56151TIP3 OH278515 3.527 9.803 10.849 -0.0036 0.4565 0.0382 +56151TIP3 H178516 3.507 9.893 10.823 0.3208 0.5186 0.0074 +56151TIP3 H278517 3.621 9.802 10.862 0.2100 -0.2272 -1.3675 +56152TIP3 OH278518 5.407 0.876 11.440 -0.1377 -0.5311 0.1366 +56152TIP3 H178519 5.364 0.944 11.387 -0.4811 -0.3977 0.5713 +56152TIP3 H278520 5.397 0.908 11.530 -0.1016 -1.0495 0.3264 +56153TIP3 OH278521 6.922 1.095 8.341 -0.1303 -0.5340 0.0841 +56153TIP3 H178522 6.924 1.035 8.416 -0.6154 -1.0506 -0.3142 +56153TIP3 H278523 7.009 1.136 8.341 -0.1933 -0.3647 1.0576 +56154TIP3 OH278524 3.611 7.821 9.056 -0.3077 0.2939 -0.6140 +56154TIP3 H178525 3.686 7.870 9.022 0.9037 -1.3802 -0.4805 +56154TIP3 H278526 3.629 7.811 9.150 0.1814 -1.5212 -0.8578 +56155TIP3 OH278527 6.914 11.560 10.663 -0.3493 0.1872 0.2959 +56155TIP3 H178528 6.896 11.505 10.587 0.5525 0.3306 -0.0323 +56155TIP3 H278529 6.925 11.498 10.735 -0.6838 0.0232 0.2115 +56156TIP3 OH278530 8.606 9.786 11.607 0.0155 0.5793 -0.2923 +56156TIP3 H178531 8.645 9.837 11.536 0.9095 0.4076 0.0713 +56156TIP3 H278532 8.612 9.842 11.684 -0.0352 0.3740 -0.1364 +56157TIP3 OH278533 5.755 7.649 8.160 -0.6256 0.5757 0.0445 +56157TIP3 H178534 5.804 7.606 8.091 0.2339 0.5063 0.6731 +56157TIP3 H278535 5.795 7.736 8.167 -0.6789 0.5715 0.4626 +56158TIP3 OH278536 2.758 1.817 11.940 -0.4073 -0.1593 0.2555 +56158TIP3 H178537 2.842 1.798 11.897 1.5784 0.2155 3.6111 +56158TIP3 H278538 2.732 1.902 11.904 0.7090 -0.1956 -0.7227 +56159TIP3 OH278539 10.170 2.798 13.904 0.0710 -0.0874 0.1978 +56159TIP3 H178540 10.228 2.723 13.893 -0.3344 -0.3120 -0.4564 +56159TIP3 H278541 10.138 2.817 13.815 -0.0832 0.6543 0.4009 +56160TIP3 OH278542 10.196 6.271 9.757 -0.3597 0.2885 0.1270 +56160TIP3 H178543 10.252 6.347 9.741 0.8347 -0.8331 -1.3632 +56160TIP3 H278544 10.146 6.261 9.676 1.0672 -1.7331 -0.5696 +56161TIP3 OH278545 7.645 4.868 14.068 0.2556 0.2882 0.0500 +56161TIP3 H178546 7.624 4.913 13.986 -0.3296 1.5519 0.8502 +56161TIP3 H278547 7.606 4.782 14.059 0.3844 0.3285 -1.0823 +56162TIP3 OH278548 2.921 10.566 9.175 0.1174 0.2790 -0.1170 +56162TIP3 H178549 2.987 10.573 9.106 -0.1101 0.9782 -0.2680 +56162TIP3 H278550 2.949 10.629 9.241 0.6365 -0.7709 0.6949 +56163TIP3 OH278551 3.454 6.959 13.446 -0.0866 -0.7075 -0.0283 +56163TIP3 H178552 3.491 6.944 13.359 1.9030 0.2682 0.5725 +56163TIP3 H278553 3.491 6.890 13.500 0.8431 0.2245 0.5668 +56164TIP3 OH278554 8.770 1.194 11.473 0.3990 0.7097 0.1686 +56164TIP3 H178555 8.795 1.202 11.381 0.5466 0.7902 0.2167 +56164TIP3 H278556 8.815 1.115 11.503 0.1478 0.5392 0.1049 +56165TIP3 OH278557 10.776 0.952 8.309 0.4326 -0.2212 -0.3534 +56165TIP3 H178558 10.793 1.044 8.288 -0.0363 0.2892 1.4057 +56165TIP3 H278559 10.842 0.904 8.258 1.0585 1.1133 -0.8501 +56166TIP3 OH278560 11.077 6.284 12.610 0.4112 -0.4780 0.1414 +56166TIP3 H178561 11.111 6.372 12.626 -0.2668 -0.3578 0.9750 +56166TIP3 H278562 11.136 6.226 12.659 0.7870 -0.4869 -0.3113 +56167TIP3 OH278563 8.772 3.676 11.436 0.3979 -0.0597 -0.3622 +56167TIP3 H178564 8.798 3.597 11.483 2.7379 0.6120 -0.3927 +56167TIP3 H278565 8.729 3.644 11.356 1.7685 -1.3451 -0.6338 +56168TIP3 OH278566 8.390 0.803 10.681 -0.0667 -0.0265 0.2186 +56168TIP3 H178567 8.483 0.805 10.658 0.0059 1.5199 0.4873 +56168TIP3 H278568 8.361 0.894 10.670 -0.1211 0.9445 5.5047 +56169TIP3 OH278569 6.942 10.474 8.222 0.1314 -0.2818 0.3477 +56169TIP3 H178570 6.921 10.558 8.264 -1.5263 -0.2973 -0.3838 +56169TIP3 H278571 6.866 10.419 8.239 0.6465 -1.2150 -0.2822 +56170TIP3 OH278572 1.774 11.361 12.136 0.4368 -0.0123 0.2966 +56170TIP3 H178573 1.770 11.266 12.127 -1.3626 0.1232 -0.9000 +56170TIP3 H278574 1.687 11.387 12.167 0.0696 1.3965 -1.6779 +56171TIP3 OH278575 5.792 1.961 12.567 -0.0566 -0.5533 0.3361 +56171TIP3 H178576 5.708 2.002 12.586 0.1269 -0.3695 0.7748 +56171TIP3 H278577 5.792 1.947 12.473 0.0969 0.9479 0.0963 +56172TIP3 OH278578 3.677 10.913 9.756 -0.4769 -0.1006 -0.1524 +56172TIP3 H178579 3.589 10.948 9.761 0.3067 2.6319 -2.7332 +56172TIP3 H278580 3.719 10.941 9.837 -1.1196 1.2813 -0.2772 +56173TIP3 OH278581 5.012 1.042 12.945 0.0834 0.3515 -0.1029 +56173TIP3 H178582 5.105 1.025 12.959 0.0939 -0.8413 -1.3348 +56173TIP3 H278583 5.010 1.126 12.899 0.5710 0.3247 -0.1828 +56174TIP3 OH278584 8.627 10.774 12.299 -0.0701 0.4456 0.6272 +56174TIP3 H178585 8.640 10.869 12.290 -0.9399 0.6892 1.6324 +56174TIP3 H278586 8.532 10.763 12.299 0.0247 -0.4212 0.6379 +56175TIP3 OH278587 6.367 9.286 14.544 0.1041 -0.3722 0.0798 +56175TIP3 H178588 6.444 9.287 14.487 -1.0100 -2.5728 -1.6100 +56175TIP3 H278589 6.383 9.213 14.604 0.6886 1.1426 1.8656 +56176TIP3 OH278590 4.572 1.299 10.918 -0.3204 0.2934 -0.2980 +56176TIP3 H178591 4.497 1.280 10.974 -0.5461 -2.0905 -1.2644 +56176TIP3 H278592 4.535 1.306 10.830 0.3826 0.9916 -0.5518 +56177TIP3 OH278593 5.248 8.443 7.947 -0.0288 -0.1538 0.1181 +56177TIP3 H178594 5.155 8.446 7.924 -0.0247 -1.2950 -0.0824 +56177TIP3 H278595 5.250 8.451 8.042 -0.2799 0.5583 0.0724 +56178TIP3 OH278596 11.175 3.147 10.258 -0.5793 0.1685 -0.2030 +56178TIP3 H178597 11.208 3.145 10.348 -0.4093 0.1606 -0.2641 +56178TIP3 H278598 11.218 3.072 10.216 0.3675 0.9348 -0.6379 +56179TIP3 OH278599 1.203 4.225 13.155 0.3473 -0.0274 0.5896 +56179TIP3 H178600 1.119 4.189 13.184 -0.1295 -0.0433 -0.7276 +56179TIP3 H278601 1.249 4.151 13.117 0.1531 0.3339 -0.3984 +56180TIP3 OH278602 8.411 3.331 8.825 -0.5233 0.2297 -0.6933 +56180TIP3 H178603 8.431 3.395 8.757 -0.1509 -0.5384 -1.3305 +56180TIP3 H278604 8.489 3.329 8.880 -0.9350 1.0578 -0.0565 +56181TIP3 OH278605 1.472 5.944 12.892 -0.1203 0.7783 0.1961 +56181TIP3 H178606 1.384 5.908 12.905 0.6600 -1.0297 0.6406 +56181TIP3 H278607 1.487 6.000 12.968 -0.6925 0.7409 0.3426 +56182TIP3 OH278608 7.163 1.421 13.567 0.5184 0.1027 -0.0806 +56182TIP3 H178609 7.175 1.365 13.490 0.0541 -0.1363 0.0117 +56182TIP3 H278610 7.115 1.497 13.534 2.4955 1.2344 -0.5226 +56183TIP3 OH278611 9.619 1.313 15.171 0.3512 -0.5355 -0.2981 +56183TIP3 H178612 9.597 1.362 15.250 -0.2858 0.1502 -0.8885 +56183TIP3 H278613 9.658 1.232 15.203 2.7531 0.9006 0.7226 +56184TIP3 OH278614 3.495 0.008 13.115 -0.1810 -0.3867 0.1625 +56184TIP3 H178615 3.467 0.009 13.023 -0.1725 -0.5208 0.1578 +56184TIP3 H278616 3.582 0.048 13.114 -0.1658 -0.4213 0.1060 +56185TIP3 OH278617 1.810 3.585 13.513 -0.1198 -0.1679 -0.4716 +56185TIP3 H178618 1.868 3.556 13.443 1.2647 -2.2096 1.3710 +56185TIP3 H278619 1.760 3.506 13.536 0.1845 0.1446 1.4414 +56186TIP3 OH278620 5.392 6.850 13.895 0.0518 0.2239 -0.7727 +56186TIP3 H178621 5.415 6.899 13.815 2.0826 -0.0645 -0.4234 +56186TIP3 H278622 5.411 6.759 13.873 2.1365 0.2960 0.4708 +56187TIP3 OH278623 7.043 11.158 14.099 0.0113 -0.0098 0.8060 +56187TIP3 H178624 7.118 11.216 14.113 0.5904 -0.6634 0.4430 +56187TIP3 H278625 7.052 11.090 14.166 1.4635 -1.8059 -1.0808 +56188TIP3 OH278626 10.321 -0.015 8.454 0.5836 -0.3734 0.2455 +56188TIP3 H178627 10.324 0.081 8.458 2.0233 -0.4206 1.0439 +56188TIP3 H278628 10.231 -0.037 8.476 0.5250 0.7641 1.2750 +56189TIP3 OH278629 8.758 1.411 11.989 -0.1951 -0.2506 -0.1812 +56189TIP3 H178630 8.744 1.372 11.902 0.8285 -2.5191 0.6089 +56189TIP3 H278631 8.819 1.483 11.973 -2.0551 1.1276 -1.6647 +56190TIP3 OH278632 7.147 10.833 10.655 0.1744 -0.1590 0.0422 +56190TIP3 H178633 7.081 10.832 10.586 0.7274 1.1501 -0.5308 +56190TIP3 H278634 7.174 10.741 10.663 -0.4823 -0.4516 -0.9035 +56191TIP3 OH278635 3.507 7.767 14.374 0.0620 0.4751 -0.5641 +56191TIP3 H178636 3.463 7.697 14.326 -0.5654 -0.5111 1.3456 +56191TIP3 H278637 3.600 7.758 14.349 0.0051 -1.1041 -0.2853 +56192TIP3 OH278638 8.126 7.455 12.015 0.5242 -0.3187 0.1605 +56192TIP3 H178639 8.069 7.506 11.958 -0.1544 -0.0825 1.0267 +56192TIP3 H278640 8.067 7.393 12.058 1.0481 -0.5925 0.4987 +56193TIP3 OH278641 8.903 1.554 12.685 -0.3913 -0.3184 -0.3495 +56193TIP3 H178642 8.919 1.644 12.658 0.5532 -0.3278 0.1501 +56193TIP3 H278643 8.814 1.556 12.723 -0.5996 0.2707 -0.8568 +56194TIP3 OH278644 6.730 6.979 14.846 -0.4935 -0.0903 -0.5838 +56194TIP3 H178645 6.740 6.884 14.834 0.5902 0.0011 -0.5091 +56194TIP3 H278646 6.641 6.989 14.880 -1.0230 -0.9751 -1.6526 +56195TIP3 OH278647 5.293 9.423 11.107 0.3635 0.2324 -0.0886 +56195TIP3 H178648 5.276 9.336 11.144 -2.1220 0.1317 -1.3204 +56195TIP3 H278649 5.331 9.406 11.021 -0.1212 0.3445 -0.3299 +56196TIP3 OH278650 9.773 4.529 13.176 -0.0964 -0.0410 -0.2635 +56196TIP3 H178651 9.718 4.479 13.116 -1.4245 0.9855 0.0518 +56196TIP3 H278652 9.751 4.496 13.263 1.4751 -1.1912 -0.2668 +56197TIP3 OH278653 9.560 0.410 11.456 -0.2801 -0.0808 -0.1788 +56197TIP3 H178654 9.613 0.337 11.424 -1.2514 -0.8721 -0.0106 +56197TIP3 H278655 9.616 0.487 11.442 -0.1299 -0.5217 -2.5841 +56198TIP3 OH278656 6.407 1.383 14.424 0.0051 0.0008 -0.2848 +56198TIP3 H178657 6.385 1.472 14.396 1.3164 0.2968 -0.4434 +56198TIP3 H278658 6.335 1.329 14.392 -0.4764 0.9047 -0.7649 +56199TIP3 OH278659 10.974 3.705 7.562 -0.5652 0.6665 0.3316 +56199TIP3 H178660 10.959 3.629 7.618 -1.0688 0.3016 -0.2894 +56199TIP3 H278661 11.049 3.681 7.508 -1.4258 0.1345 -0.6642 +56200TIP3 OH278662 9.389 6.916 13.510 -0.5799 0.2861 0.4886 +56200TIP3 H178663 9.425 6.886 13.593 1.1773 2.4076 0.5905 +56200TIP3 H278664 9.324 6.982 13.534 -0.9075 0.0713 0.2005 +56201TIP3 OH278665 8.163 9.370 7.735 0.1451 0.1643 -0.0323 +56201TIP3 H178666 8.131 9.400 7.650 -1.8997 0.4103 0.7642 +56201TIP3 H278667 8.198 9.283 7.718 -1.3430 -0.2945 -0.9525 +56202TIP3 OH278668 3.810 6.903 13.001 0.5846 0.3774 -0.3769 +56202TIP3 H178669 3.758 6.829 12.968 -1.5478 0.9021 1.4983 +56202TIP3 H278670 3.769 6.980 12.963 1.1542 0.7283 -0.2876 +56203TIP3 OH278671 9.868 10.350 10.626 -0.1302 0.1012 -0.0542 +56203TIP3 H178672 9.824 10.288 10.567 1.8227 -0.6295 -0.8259 +56203TIP3 H278673 9.809 10.425 10.630 -0.9540 -0.3949 -1.8823 +56204TIP3 OH278674 5.379 1.244 7.992 -0.3150 -0.2705 0.0072 +56204TIP3 H178675 5.399 1.158 8.029 -4.6701 -0.7139 2.0115 +56204TIP3 H278676 5.353 1.226 7.902 -1.6661 -1.2270 0.5519 +56205TIP3 OH278677 8.892 9.103 8.392 -0.2840 -0.4340 -0.0729 +56205TIP3 H178678 8.929 9.043 8.327 -2.7402 -0.9882 -1.0424 +56205TIP3 H278679 8.842 9.047 8.451 -1.0666 0.4485 0.1242 +56206TIP3 OH278680 0.842 4.508 12.392 0.0118 0.0915 -0.0626 +56206TIP3 H178681 0.754 4.477 12.414 -0.1920 2.2816 2.6509 +56206TIP3 H278682 0.871 4.448 12.323 -3.3154 -1.1113 -0.6155 +56207TIP3 OH278683 1.106 2.915 8.569 -0.5536 -1.1480 -0.5446 +56207TIP3 H178684 1.140 2.856 8.637 -2.7499 -2.5754 -0.5772 +56207TIP3 H278685 1.012 2.919 8.586 -0.8056 0.4065 -2.0639 +56208TIP3 OH278686 5.448 8.528 14.532 0.2651 0.2460 0.1711 +56208TIP3 H178687 5.517 8.561 14.589 2.0769 -0.2101 -1.6214 +56208TIP3 H278688 5.461 8.574 14.449 -1.7958 0.3533 -0.1496 +56209TIP3 OH278689 7.551 8.424 10.179 0.0123 -0.0623 -0.0863 +56209TIP3 H178690 7.531 8.331 10.170 -0.2266 0.0675 -1.0405 +56209TIP3 H278691 7.625 8.438 10.120 0.8749 0.1181 0.9905 +56210TIP3 OH278692 3.100 1.453 14.051 0.0529 -0.0656 -0.0023 +56210TIP3 H178693 3.144 1.537 14.063 -1.0268 0.6241 -0.6668 +56210TIP3 H278694 3.012 1.467 14.085 0.4351 -1.5642 1.7590 +56211TIP3 OH278695 1.689 5.497 10.222 -0.0975 -0.9040 -0.2213 +56211TIP3 H178696 1.700 5.422 10.164 -1.8201 -1.8544 0.5942 +56211TIP3 H278697 1.611 5.542 10.190 -0.8708 -1.2398 1.1064 +56212TIP3 OH278698 9.087 8.688 9.770 -0.6867 -0.2015 -0.1891 +56212TIP3 H178699 9.157 8.687 9.835 0.2022 -1.6487 -1.1133 +56212TIP3 H278700 9.011 8.653 9.816 -0.3582 -0.2019 0.3583 +56213TIP3 OH278701 6.183 4.313 14.128 -0.5557 0.7300 -0.3428 +56213TIP3 H178702 6.184 4.391 14.184 -2.8566 -0.3323 1.3562 +56213TIP3 H278703 6.095 4.311 14.090 -0.6985 -1.1961 -0.0355 +56214TIP3 OH278704 3.057 3.234 7.414 -0.6848 0.0551 -0.3786 +56214TIP3 H178705 3.121 3.300 7.439 -0.6337 -0.6096 1.3493 +56214TIP3 H278706 3.103 3.177 7.352 -0.8275 1.7644 -2.1376 +56215TIP3 OH278707 1.623 1.651 11.100 -0.4719 -0.7577 -0.3939 +56215TIP3 H178708 1.662 1.564 11.093 0.9378 -0.4154 1.9192 +56215TIP3 H278709 1.613 1.665 11.194 -3.3860 0.4732 -0.7934 +56216TIP3 OH278710 7.658 0.520 11.552 0.9115 0.1635 -0.0692 +56216TIP3 H178711 7.602 0.525 11.629 -0.7493 1.1149 -1.2760 +56216TIP3 H278712 7.637 0.435 11.512 -0.6390 1.0183 -1.1687 +56217TIP3 OH278713 1.693 6.039 11.581 -0.1840 0.2432 -0.0669 +56217TIP3 H178714 1.735 5.972 11.526 -0.2178 0.2124 -0.0554 +56217TIP3 H278715 1.729 6.122 11.550 2.1259 0.0632 1.8449 +56218TIP3 OH278716 4.703 7.855 14.150 0.1306 -0.4314 -0.3588 +56218TIP3 H178717 4.793 7.833 14.128 0.5523 0.8690 -0.0313 +56218TIP3 H278718 4.696 7.840 14.244 0.5210 1.0264 -0.0665 +56219TIP3 OH278719 10.637 0.267 14.860 0.0951 0.5310 0.2727 +56219TIP3 H178720 10.627 0.261 14.955 0.5174 -0.6119 0.2554 +56219TIP3 H278721 10.706 0.333 14.848 -1.4651 2.3348 0.6470 +56220TIP3 OH278722 11.482 6.204 9.063 0.2543 0.4715 -0.1091 +56220TIP3 H178723 11.427 6.169 9.133 2.3847 1.3319 2.1269 +56220TIP3 H278724 11.528 6.127 9.029 -1.7225 -0.1487 -1.5477 +56221TIP3 OH278725 4.235 1.854 14.664 -0.3579 0.7951 -0.8996 +56221TIP3 H178726 4.181 1.804 14.725 2.3170 1.3207 2.1467 +56221TIP3 H278727 4.208 1.945 14.678 0.7505 0.9885 0.1105 +56222TIP3 OH278728 7.638 6.836 13.050 -0.0083 -0.2624 0.2026 +56222TIP3 H178729 7.638 6.823 13.145 0.0436 -2.4290 -0.0398 +56222TIP3 H278730 7.551 6.809 13.022 0.3136 -0.6404 -0.4651 +56223TIP3 OH278731 8.257 6.211 11.226 -0.3838 0.0470 -0.0844 +56223TIP3 H178732 8.192 6.172 11.285 -0.4833 0.7430 0.2761 +56223TIP3 H278733 8.206 6.254 11.158 -0.3033 0.7477 0.2978 +56224TIP3 OH278734 8.810 5.574 12.434 0.1738 0.1093 -0.5244 +56224TIP3 H178735 8.758 5.624 12.370 0.4766 -0.9184 -1.6069 +56224TIP3 H278736 8.893 5.620 12.439 -0.0862 0.5662 -0.3738 +56225TIP3 OH278737 5.377 0.050 12.826 -0.0288 -0.0178 0.8338 +56225TIP3 H178738 5.437 -0.009 12.872 1.0747 0.1884 -0.3096 +56225TIP3 H278739 5.421 0.135 12.828 -0.3139 0.1525 0.0280 +56226TIP3 OH278740 3.723 6.664 9.064 1.0418 -0.7991 0.0609 +56226TIP3 H178741 3.700 6.707 8.982 1.4183 -0.5031 0.1075 +56226TIP3 H278742 3.818 6.648 9.057 1.3029 0.2570 0.8998 +56227TIP3 OH278743 6.355 9.254 8.910 0.1176 0.0564 0.1731 +56227TIP3 H178744 6.371 9.165 8.879 -0.0985 0.0441 0.0946 +56227TIP3 H278745 6.388 9.310 8.840 -1.9400 0.0182 -0.9102 +56228TIP3 OH278746 10.837 5.916 13.402 -0.0929 0.2221 0.4355 +56228TIP3 H178747 10.798 5.946 13.485 -1.9451 -0.7990 -0.0133 +56228TIP3 H278748 10.766 5.871 13.357 1.7388 -2.1539 -0.2799 +56229TIP3 OH278749 3.277 5.072 13.408 0.3121 0.2596 0.0554 +56229TIP3 H178750 3.265 5.159 13.371 0.0089 -0.3603 -1.3743 +56229TIP3 H278751 3.367 5.071 13.439 1.4972 0.0047 -3.0512 +56230TIP3 OH278752 1.302 9.228 8.997 -0.3100 0.1174 -0.1545 +56230TIP3 H178753 1.380 9.272 8.962 -0.1373 1.0154 1.2692 +56230TIP3 H278754 1.337 9.165 9.060 -0.6632 -0.7153 -0.7785 +56231TIP3 OH278755 11.328 8.214 13.145 -0.1445 -0.3654 0.4324 +56231TIP3 H178756 11.281 8.131 13.135 -4.6681 1.8818 0.2640 +56231TIP3 H278757 11.354 8.237 13.056 0.7220 -1.3328 0.4154 +56232TIP3 OH278758 9.045 5.719 12.394 -0.1169 -0.5069 0.1013 +56232TIP3 H178759 9.030 5.785 12.327 -1.5021 0.0929 0.9684 +56232TIP3 H278760 9.091 5.765 12.464 0.5226 -0.9151 -0.0359 +56233TIP3 OH278761 10.932 8.687 10.174 -0.4305 -0.5646 0.7878 +56233TIP3 H178762 10.881 8.727 10.244 0.3426 3.6932 -0.7723 +56233TIP3 H278763 10.881 8.703 10.094 1.3492 0.0377 -0.2921 +56234TIP3 OH278764 7.414 3.979 8.764 -0.0292 0.6452 -0.4907 +56234TIP3 H178765 7.400 3.884 8.766 -0.6688 0.5985 -3.2071 +56234TIP3 H278766 7.349 4.014 8.825 -1.3273 -0.5490 -1.1232 +56235TIP3 OH278767 4.500 1.440 7.881 0.4449 0.0754 0.3040 +56235TIP3 H178768 4.567 1.488 7.833 -0.0714 0.0216 -0.4934 +56235TIP3 H278769 4.546 1.363 7.915 0.2216 -1.5938 -2.7936 +56236TIP3 OH278770 7.622 7.842 10.574 -0.6553 0.6208 -0.2430 +56236TIP3 H178771 7.532 7.869 10.553 -2.3764 -3.0238 1.5935 +56236TIP3 H278772 7.644 7.892 10.653 -1.6882 0.4398 0.1786 +56237TIP3 OH278773 4.377 10.865 10.990 0.1231 -0.1272 0.4035 +56237TIP3 H178774 4.435 10.788 10.988 0.8713 0.4456 -1.3801 +56237TIP3 H278775 4.376 10.891 11.082 1.0831 -1.3494 0.7914 +56238TIP3 OH278776 2.032 4.462 9.501 0.1491 -0.0094 0.8388 +56238TIP3 H178777 2.040 4.410 9.581 -0.9824 -0.8608 0.4270 +56238TIP3 H278778 1.947 4.505 9.509 0.4493 0.6665 0.5122 +56239TIP3 OH278779 1.580 8.615 14.007 -0.4921 -0.3045 -0.1062 +56239TIP3 H178780 1.575 8.708 13.988 -0.7545 -0.4159 -0.6027 +56239TIP3 H278781 1.525 8.574 13.940 0.5305 -0.9024 -0.6037 +56240TIP3 OH278782 5.411 8.561 9.048 -0.3095 0.4084 1.1628 +56240TIP3 H178783 5.475 8.490 9.057 0.5440 1.3379 2.9875 +56240TIP3 H278784 5.391 8.564 8.954 1.5461 -0.5694 0.6946 +56241TIP3 OH278785 2.338 4.974 12.014 -0.0456 0.1002 0.4835 +56241TIP3 H178786 2.386 5.022 12.082 -0.4496 1.7155 -0.3383 +56241TIP3 H278787 2.316 4.891 12.056 1.1594 0.3800 1.7657 +56242TIP3 OH278788 7.835 6.648 13.641 0.4823 -0.3677 -0.3426 +56242TIP3 H178789 7.856 6.589 13.569 -0.6684 0.8101 -1.7169 +56242TIP3 H278790 7.739 6.644 13.648 0.4761 0.5093 0.2441 +56243TIP3 OH278791 9.590 2.349 13.084 0.1819 0.0688 -0.6231 +56243TIP3 H178792 9.497 2.349 13.064 -0.0267 0.7513 0.2902 +56243TIP3 H278793 9.631 2.398 13.013 -0.0329 -0.9673 -1.4872 +56244TIP3 OH278794 11.563 11.397 12.120 -0.3991 -0.3759 0.2415 +56244TIP3 H178795 11.500 11.455 12.164 -1.1064 -0.3029 -0.8206 +56244TIP3 H278796 11.627 11.376 12.187 -0.4082 1.2320 0.8068 +56245TIP3 OH278797 6.553 4.175 12.355 0.1813 0.7078 -0.0311 +56245TIP3 H178798 6.571 4.269 12.347 0.4082 0.5443 -1.7000 +56245TIP3 H278799 6.508 4.152 12.274 1.6721 -0.9741 -0.4349 +56246TIP3 OH278800 7.335 4.175 13.043 -0.2052 0.4839 0.0917 +56246TIP3 H178801 7.306 4.102 13.098 0.0683 -0.3152 -0.8054 +56246TIP3 H278802 7.416 4.204 13.083 1.3684 -1.7344 -1.2555 +56247TIP3 OH278803 11.076 10.471 13.094 0.0527 -0.2868 -0.2216 +56247TIP3 H178804 10.985 10.477 13.064 -0.6971 -0.5020 1.8699 +56247TIP3 H278805 11.114 10.556 13.070 -0.6295 -0.2583 -1.2807 +56248TIP3 OH278806 7.415 9.857 9.497 -0.1580 0.4196 0.3312 +56248TIP3 H178807 7.488 9.805 9.464 -1.0153 0.6797 -2.2628 +56248TIP3 H278808 7.337 9.809 9.469 -0.9677 1.2810 1.0449 +56249TIP3 OH278809 8.777 9.219 10.741 -0.1253 -0.2280 0.2173 +56249TIP3 H178810 8.682 9.227 10.743 -0.1014 0.8793 -1.4524 +56249TIP3 H278811 8.794 9.127 10.721 -0.8754 -0.1489 -0.8250 +56250TIP3 OH278812 10.965 5.178 11.244 0.3301 -0.5883 -1.0349 +56250TIP3 H178813 10.902 5.243 11.215 2.3373 0.5813 -3.1854 +56250TIP3 H278814 11.018 5.223 11.310 0.0875 -0.9605 -0.5747 +56251TIP3 OH278815 3.396 4.783 10.619 -0.4137 0.4563 0.3561 +56251TIP3 H178816 3.365 4.693 10.608 -0.1584 0.4071 0.0288 +56251TIP3 H278817 3.342 4.819 10.690 0.4743 -0.4218 1.5239 +56252TIP3 OH278818 1.486 9.321 11.050 -0.4650 0.2568 0.5872 +56252TIP3 H178819 1.445 9.237 11.032 0.0301 0.3929 -1.4317 +56252TIP3 H278820 1.422 9.369 11.103 -0.1261 -1.8933 3.1424 +56253TIP3 OH278821 8.526 4.037 13.321 -0.1216 -0.0827 -0.2228 +56253TIP3 H178822 8.552 3.953 13.361 -0.1921 -0.4287 -0.8887 +56253TIP3 H278823 8.435 4.024 13.296 -0.2662 0.3534 0.0761 +56254TIP3 OH278824 6.885 2.540 9.509 -0.3733 -0.3765 0.1986 +56254TIP3 H178825 6.876 2.568 9.600 2.8315 1.2667 0.1653 +56254TIP3 H278826 6.803 2.567 9.467 -0.7854 1.4180 1.9991 +56255TIP3 OH278827 2.143 0.229 13.694 -0.6887 0.0678 0.1687 +56255TIP3 H178828 2.196 0.309 13.698 -0.0795 -0.3571 0.6444 +56255TIP3 H278829 2.071 0.246 13.755 0.6074 -0.5729 1.9689 +56256TIP3 OH278830 4.060 10.638 14.100 -0.4473 0.5793 -0.0466 +56256TIP3 H178831 4.064 10.604 14.190 -0.3194 -3.1837 -1.2919 +56256TIP3 H278832 4.146 10.675 14.084 -0.8742 2.5235 1.7132 +56257TIP3 OH278833 1.092 1.993 14.912 -0.1888 0.7435 0.1095 +56257TIP3 H178834 1.166 1.948 14.954 0.6570 0.4784 -1.6019 +56257TIP3 H278835 1.019 1.932 14.919 0.8419 -0.7814 -1.8332 +56258TIP3 OH278836 3.822 9.906 12.763 -0.3720 0.5296 0.3320 +56258TIP3 H178837 3.826 9.879 12.855 0.8829 1.7292 0.6618 +56258TIP3 H278838 3.728 9.909 12.744 -0.6492 -2.2640 0.7442 +56259TIP3 OH278839 4.331 2.447 9.612 -0.4635 -0.2676 0.0887 +56259TIP3 H178840 4.375 2.518 9.565 -0.7216 1.6604 2.5521 +56259TIP3 H278841 4.402 2.386 9.635 0.1393 0.3168 -0.1921 +56260TIP3 OH278842 8.780 6.456 9.547 -0.1736 0.5322 0.6844 +56260TIP3 H178843 8.698 6.473 9.502 0.4428 0.1545 -0.6619 +56260TIP3 H278844 8.799 6.536 9.596 -0.6768 1.1280 -0.0766 +56261TIP3 OH278845 5.324 6.376 14.319 0.1006 -0.2050 0.4847 +56261TIP3 H178846 5.292 6.462 14.295 0.2445 -0.3960 -0.4411 +56261TIP3 H278847 5.361 6.340 14.238 -1.3181 -1.7385 0.4473 +56262TIP3 OH278848 6.390 4.230 9.896 0.0483 0.4515 -0.7957 +56262TIP3 H178849 6.465 4.287 9.879 1.8409 -2.2983 -3.1768 +56262TIP3 H278850 6.402 4.200 9.986 0.8850 1.2825 -0.6215 +56263TIP3 OH278851 5.659 10.566 9.671 0.1187 -0.1108 -0.3917 +56263TIP3 H178852 5.605 10.487 9.673 0.0309 -0.0417 0.5600 +56263TIP3 H278853 5.749 10.535 9.670 0.0836 -0.2254 -0.0281 +56264TIP3 OH278854 6.332 2.111 10.574 0.4123 0.0798 0.1205 +56264TIP3 H178855 6.404 2.115 10.637 -0.8715 0.2777 1.6340 +56264TIP3 H278856 6.262 2.164 10.613 -0.5566 -0.0422 -1.3317 +56265TIP3 OH278857 9.746 4.251 13.889 0.4907 0.3198 0.0902 +56265TIP3 H178858 9.763 4.317 13.956 1.1418 -1.2367 1.5233 +56265TIP3 H278859 9.705 4.300 13.818 1.3397 2.3328 0.9039 +56266TIP3 OH278860 4.618 3.819 15.102 -0.1427 -0.7666 0.0837 +56266TIP3 H178861 4.674 3.763 15.155 -0.7743 -1.0037 0.5097 +56266TIP3 H278862 4.648 3.805 15.013 2.4144 1.2728 0.4993 +56267TIP3 OH278863 1.753 2.009 9.046 0.0015 0.3380 0.0498 +56267TIP3 H178864 1.662 2.017 9.073 0.1077 -0.8543 0.8418 +56267TIP3 H278865 1.762 2.071 8.974 -1.2547 0.9492 0.3867 +56268TIP3 OH278866 7.832 10.093 11.107 0.4381 0.3510 -0.3990 +56268TIP3 H178867 7.751 10.086 11.157 0.9649 -1.8219 0.2639 +56268TIP3 H278868 7.849 10.004 11.076 2.7775 0.6448 -0.1361 +56269TIP3 OH278869 2.529 6.755 14.407 -0.3970 0.8576 0.3861 +56269TIP3 H178870 2.589 6.829 14.403 -1.3048 1.8708 3.0397 +56269TIP3 H278871 2.444 6.794 14.429 -1.7417 -0.6758 -1.6390 +56270TIP3 OH278872 5.923 5.662 15.881 0.0207 -0.5733 -0.3539 +56270TIP3 H178873 5.905 5.581 15.832 -0.6812 0.1909 -1.3946 +56270TIP3 H278874 5.837 5.697 15.902 0.3239 -0.2156 0.3180 +56271TIP3 OH278875 2.887 2.780 10.453 0.0867 0.6294 -0.7163 +56271TIP3 H178876 2.817 2.717 10.439 1.5305 -1.0443 -0.7277 +56271TIP3 H278877 2.858 2.859 10.406 -0.8261 -0.7152 -2.5497 +56272TIP3 OH278878 5.835 3.202 14.523 -0.9445 -0.4141 0.0821 +56272TIP3 H178879 5.835 3.128 14.584 -1.0149 -1.0403 -0.6621 +56272TIP3 H278880 5.797 3.166 14.443 -0.5481 0.3121 -0.4353 +56273TIP3 OH278881 0.601 5.705 9.375 -0.2953 0.6002 0.0847 +56273TIP3 H178882 0.613 5.641 9.445 0.6757 0.6569 -0.0127 +56273TIP3 H278883 0.620 5.789 9.416 0.8652 0.5798 -0.3712 +56274TIP3 OH278884 0.270 10.259 12.064 0.1846 -0.1067 -0.4238 +56274TIP3 H178885 0.266 10.301 12.151 0.1082 -1.1323 0.0779 +56274TIP3 H278886 0.336 10.191 12.074 0.2303 -0.1783 -1.2066 +56275TIP3 OH278887 1.705 1.712 7.736 -0.3572 0.1879 -0.9038 +56275TIP3 H178888 1.644 1.651 7.776 -2.0415 1.1490 -1.8735 +56275TIP3 H278889 1.655 1.752 7.665 1.1125 1.6955 -1.1459 +56276TIP3 OH278890 1.306 10.952 7.992 -0.1757 0.2129 0.1831 +56276TIP3 H178891 1.315 10.878 8.052 0.0079 2.1322 2.6863 +56276TIP3 H278892 1.309 10.913 7.905 -1.1866 -2.8076 1.3879 +56277TIP3 OH278893 7.345 10.178 12.681 -0.2863 -0.1778 -0.5129 +56277TIP3 H178894 7.362 10.272 12.691 -1.2850 -0.1605 1.6830 +56277TIP3 H278895 7.316 10.168 12.590 -1.4453 1.8718 -0.4375 +56278TIP3 OH278896 3.291 11.376 13.615 -0.0241 -0.0816 -0.0259 +56278TIP3 H178897 3.369 11.418 13.581 -0.1796 0.3419 0.1233 +56278TIP3 H278898 3.220 11.437 13.595 -0.1563 0.0538 0.7976 +56279TIP3 OH278899 9.421 0.740 10.875 -0.1358 -0.1937 0.3322 +56279TIP3 H178900 9.440 0.788 10.955 -0.5229 0.0245 0.2953 +56279TIP3 H278901 9.350 0.680 10.899 -0.1934 -0.1882 0.1747 +56280TIP3 OH278902 5.655 2.164 11.882 0.1054 -0.2025 -0.1734 +56280TIP3 H178903 5.624 2.083 11.922 0.4455 -1.7128 -2.7596 +56280TIP3 H278904 5.579 2.222 11.885 -0.1098 -0.5253 1.8138 +56281TIP3 OH278905 9.248 8.791 7.531 0.4926 -0.6528 -0.0113 +56281TIP3 H178906 9.311 8.860 7.551 -1.4558 1.4813 -0.8455 +56281TIP3 H278907 9.295 8.710 7.552 3.1447 0.8337 0.3321 +56282TIP3 OH278908 3.644 6.451 11.988 -0.2276 -0.4691 -0.1076 +56282TIP3 H178909 3.595 6.526 12.023 0.2892 -0.0860 -0.2047 +56282TIP3 H278910 3.589 6.417 11.917 -0.6608 -0.4433 0.2106 +56283TIP3 OH278911 7.927 7.246 12.153 0.0181 -0.0168 -0.0850 +56283TIP3 H178912 7.857 7.262 12.216 0.4118 -0.3974 0.4537 +56283TIP3 H278913 7.962 7.160 12.176 0.4550 0.0319 -0.5450 +56284TIP3 OH278914 8.857 1.922 10.041 -0.3923 -0.1466 0.2204 +56284TIP3 H178915 8.844 1.834 10.075 0.3939 -0.2308 0.3027 +56284TIP3 H278916 8.942 1.919 9.998 0.4859 1.0665 1.8166 +56285TIP3 OH278917 3.959 5.425 12.012 -0.1686 0.4091 0.2326 +56285TIP3 H178918 3.999 5.344 11.981 -2.0337 -0.4325 -0.0926 +56285TIP3 H278919 4.009 5.449 12.090 0.9479 -0.5785 -0.1591 +56286TIP3 OH278920 7.665 2.196 14.048 -0.3107 -0.3143 -0.4038 +56286TIP3 H178921 7.703 2.112 14.022 -0.4144 -0.8389 1.0154 +56286TIP3 H278922 7.659 2.246 13.967 2.0485 -0.7555 -0.9257 +56287TIP3 OH278923 7.599 4.857 7.961 -0.7304 0.1212 -0.1915 +56287TIP3 H178924 7.580 4.920 7.892 0.5298 0.2445 -0.4321 +56287TIP3 H278925 7.618 4.911 8.038 -0.6001 0.0146 -0.1488 +56288TIP3 OH278926 8.001 10.045 13.917 -0.4809 0.2958 -0.2134 +56288TIP3 H178927 8.044 10.020 13.835 -0.2685 0.8200 -0.2686 +56288TIP3 H278928 8.026 10.137 13.929 -0.3815 0.1773 0.5208 +56289TIP3 OH278929 6.476 6.232 15.003 0.0325 -0.6716 -0.2448 +56289TIP3 H178930 6.407 6.265 14.946 -0.9606 -0.4862 1.0131 +56289TIP3 H278931 6.441 6.150 15.038 -0.0008 -0.0890 1.1668 +56290TIP3 OH278932 2.237 9.061 8.009 0.3388 -0.2971 0.2944 +56290TIP3 H178933 2.233 9.014 7.926 2.2397 -0.4159 0.2335 +56290TIP3 H278934 2.316 9.029 8.051 2.3353 3.4476 -0.1695 +56291TIP3 OH278935 8.405 0.945 14.176 0.5608 -0.6429 0.1712 +56291TIP3 H178936 8.483 0.931 14.122 1.3637 0.1142 1.1074 +56291TIP3 H278937 8.439 0.969 14.262 -0.7083 -0.5873 0.6775 +56292TIP3 OH278938 6.374 7.990 13.248 0.0446 -0.1414 0.1622 +56292TIP3 H178939 6.448 7.948 13.204 -0.8079 -2.2487 0.6076 +56292TIP3 H278940 6.360 7.938 13.327 0.3317 2.4088 2.0049 +56293TIP3 OH278941 0.317 1.923 9.602 0.2254 0.0182 -0.4589 +56293TIP3 H178942 0.267 1.966 9.533 -1.9706 -0.8176 0.5119 +56293TIP3 H278943 0.250 1.883 9.658 1.9379 0.1616 1.8230 +56294TIP3 OH278944 7.699 8.903 8.319 0.4241 0.2417 0.5853 +56294TIP3 H178945 7.739 8.831 8.368 -2.0777 -2.6820 -1.2425 +56294TIP3 H278946 7.615 8.917 8.362 -0.8391 -0.8465 -1.3820 +56295TIP3 OH278947 11.453 4.873 11.946 0.1400 0.0724 -0.1803 +56295TIP3 H178948 11.419 4.954 11.908 -1.2162 0.3348 1.4908 +56295TIP3 H278949 11.542 4.866 11.910 -0.2295 1.5036 -1.5128 +56296TIP3 OH278950 8.805 8.964 10.698 0.2118 0.5290 -0.1123 +56296TIP3 H178951 8.727 8.913 10.676 0.4078 0.0347 0.3001 +56296TIP3 H278952 8.838 8.923 10.778 1.1410 0.4414 -0.5228 +56297TIP3 OH278953 5.931 9.559 10.253 -0.0265 0.1362 0.5440 +56297TIP3 H178954 5.881 9.523 10.326 -1.5888 -0.0926 -0.5965 +56297TIP3 H278955 5.866 9.603 10.198 0.8023 -1.1387 -1.5729 +56298TIP3 OH278956 5.794 0.121 9.764 -0.1672 -0.2280 -0.5499 +56298TIP3 H178957 5.841 0.123 9.680 -0.1726 2.4955 -0.5745 +56298TIP3 H278958 5.861 0.144 9.829 -0.8936 1.3222 -0.3026 +56299TIP3 OH278959 5.687 6.587 12.599 -0.0889 -0.2115 -0.0600 +56299TIP3 H178960 5.671 6.648 12.671 -1.7570 -1.4403 0.6724 +56299TIP3 H278961 5.602 6.546 12.582 0.5388 -0.8690 -1.8946 +56300TIP3 OH278962 1.598 3.511 8.822 0.6443 -0.2052 -0.6784 +56300TIP3 H178963 1.577 3.522 8.915 0.2178 0.5159 -0.8534 +56300TIP3 H278964 1.522 3.465 8.786 1.4133 -1.7287 -0.4071 +56301TIP3 OH278965 6.744 10.037 9.834 0.2566 -0.4176 -0.7555 +56301TIP3 H178966 6.658 10.021 9.796 -0.3108 1.3917 -0.3390 +56301TIP3 H278967 6.776 10.116 9.790 1.4271 -0.6874 -0.4378 +56302TIP3 OH278968 8.423 6.109 11.635 0.6441 0.0568 0.5529 +56302TIP3 H178969 8.424 6.185 11.576 -2.3786 1.4489 2.0711 +56302TIP3 H278970 8.364 6.047 11.592 -1.2921 0.9358 1.8162 +56303TIP3 OH278971 0.180 6.959 15.163 0.0919 -0.1765 0.5067 +56303TIP3 H178972 0.252 6.905 15.193 0.7807 1.2595 1.5717 +56303TIP3 H278973 0.222 7.032 15.117 -0.7976 -0.3530 -0.6468 +56304TIP3 OH278974 3.722 7.395 8.398 0.2437 -0.1355 0.5885 +56304TIP3 H178975 3.770 7.345 8.464 0.3670 1.1411 1.4959 +56304TIP3 H278976 3.786 7.410 8.328 0.2626 -1.0329 0.3978 +56305TIP3 OH278977 3.431 1.735 13.553 0.9672 0.1663 0.3673 +56305TIP3 H178978 3.454 1.649 13.517 -1.2895 -0.0043 -0.9223 +56305TIP3 H278979 3.426 1.721 13.647 0.8658 -1.0939 0.1969 +56306TIP3 OH278980 4.001 7.444 12.512 -0.2309 -0.3846 0.4549 +56306TIP3 H178981 4.095 7.439 12.528 -0.0973 -0.2945 -0.2406 +56306TIP3 H278982 3.967 7.500 12.581 0.2845 -0.1052 0.4875 +56307TIP3 OH278983 2.045 9.592 13.078 0.6346 -0.2696 -0.3986 +56307TIP3 H178984 1.998 9.669 13.108 1.6868 -0.2365 1.3347 +56307TIP3 H278985 1.979 9.539 13.034 -0.7201 0.4066 0.7210 +56308TIP3 OH278986 4.583 11.482 8.277 0.2798 -0.4229 0.3983 +56308TIP3 H178987 4.539 11.535 8.343 -0.2272 2.3034 -1.9552 +56308TIP3 H278988 4.518 11.472 8.207 1.0335 -2.5915 -0.0706 +56309TIP3 OH278989 4.147 5.883 14.183 0.2852 -0.1051 0.1091 +56309TIP3 H178990 4.182 5.926 14.105 -2.2126 1.0327 -0.4911 +56309TIP3 H278991 4.077 5.827 14.150 -0.6172 0.1640 1.4873 +56310TIP3 OH278992 3.583 1.456 12.893 -0.4654 0.3264 -0.1683 +56310TIP3 H178993 3.624 1.454 12.980 -1.1412 -1.6605 0.1557 +56310TIP3 H278994 3.493 1.430 12.909 -0.7096 0.3522 -1.4372 +56311TIP3 OH278995 8.657 10.466 14.387 -0.1867 0.4568 -0.5263 +56311TIP3 H178996 8.699 10.477 14.472 -3.1158 1.2813 0.9347 +56311TIP3 H278997 8.665 10.552 14.345 0.6072 0.2611 -0.7945 +56312TIP3 OH278998 8.969 10.020 14.149 0.0173 -0.8547 0.2654 +56312TIP3 H178999 8.912 10.068 14.089 -0.0558 -0.0501 0.9509 +56312TIP3 H279000 9.025 10.088 14.187 0.5630 -1.4566 0.5583 +56313TIP3 OH279001 8.912 8.676 12.138 -0.4252 -0.1722 -0.5331 +56313TIP3 H179002 8.846 8.639 12.197 -1.0793 -1.3528 -1.9176 +56313TIP3 H279003 8.870 8.673 12.052 0.6507 1.1031 -1.1251 +56314TIP3 OH279004 0.927 9.866 10.688 0.1392 -0.2956 0.3892 +56314TIP3 H179005 0.921 9.780 10.647 -1.8004 -0.2541 0.4857 +56314TIP3 H279006 0.890 9.926 10.624 0.6989 0.3452 0.6588 +56315TIP3 OH279007 3.431 8.424 10.739 0.5284 -0.0740 0.0824 +56315TIP3 H179008 3.447 8.508 10.696 -1.0795 0.0135 -0.3801 +56315TIP3 H279009 3.439 8.359 10.669 0.4039 -0.1785 0.1645 +56316TIP3 OH279010 2.739 5.324 11.366 0.8231 -0.1795 0.0770 +56316TIP3 H179011 2.712 5.414 11.382 0.3102 -0.2759 -0.2056 +56316TIP3 H279012 2.673 5.271 11.411 1.9324 -0.4225 1.5057 +56317TIP3 OH279013 7.815 6.644 8.763 0.6018 0.2060 0.4236 +56317TIP3 H179014 7.801 6.629 8.857 1.1255 2.2235 0.8799 +56317TIP3 H279015 7.890 6.588 8.741 2.3135 1.7527 1.9321 +56318TIP3 OH279016 7.021 10.071 6.992 0.0426 0.1856 -0.8492 +56318TIP3 H179017 7.034 10.056 6.898 0.1416 -1.0761 -0.6511 +56318TIP3 H279018 6.928 10.056 7.006 0.3616 -1.6113 -0.4314 +56319TIP3 OH279019 8.435 8.129 7.846 -0.4472 0.1739 0.3266 +56319TIP3 H179020 8.453 8.218 7.877 -2.5551 0.2817 1.4570 +56319TIP3 H279021 8.397 8.141 7.759 -0.3946 0.3587 0.3286 +56320TIP3 OH279022 10.610 6.476 8.186 -0.1263 0.4077 -0.5128 +56320TIP3 H179023 10.601 6.488 8.091 0.4598 0.7032 -0.5317 +56320TIP3 H279024 10.704 6.467 8.201 -0.0425 2.1882 0.2411 +56321TIP3 OH279025 6.895 1.875 9.321 -0.4287 -0.1534 -0.2366 +56321TIP3 H179026 6.874 1.787 9.352 -1.6330 0.3471 0.4332 +56321TIP3 H279027 6.941 1.916 9.394 -1.2855 0.2877 0.0685 +56322TIP3 OH279028 7.708 4.887 10.485 -0.3739 0.2991 0.7837 +56322TIP3 H179029 7.687 4.940 10.409 -2.3498 -0.2843 0.8814 +56322TIP3 H279030 7.720 4.950 10.556 -0.2462 0.7372 0.3769 +56323TIP3 OH279031 3.164 1.305 8.818 0.0542 0.7776 -0.1883 +56323TIP3 H179032 3.112 1.226 8.801 1.1337 0.2987 -1.4698 +56323TIP3 H279033 3.233 1.276 8.878 1.4067 0.3123 -1.9089 +56324TIP3 OH279034 0.353 3.957 13.795 0.0181 0.0359 0.0434 +56324TIP3 H179035 0.438 3.985 13.761 0.0379 0.3700 0.3513 +56324TIP3 H279036 0.289 3.994 13.734 0.1017 -0.3399 -0.2698 +56325TIP3 OH279037 1.345 8.457 9.619 -0.3149 -0.2402 -0.2840 +56325TIP3 H179038 1.397 8.461 9.699 -0.0327 -2.9318 -0.2120 +56325TIP3 H279039 1.397 8.502 9.553 0.4052 0.2194 0.5789 +56326TIP3 OH279040 10.577 5.239 8.998 -0.8290 0.5780 0.0066 +56326TIP3 H179041 10.614 5.327 8.991 -0.6358 0.4928 -0.0363 +56326TIP3 H279042 10.528 5.228 8.917 -0.7871 0.6146 -0.0235 +56327TIP3 OH279043 0.693 3.763 8.554 0.1582 -0.0166 0.0925 +56327TIP3 H179044 0.754 3.792 8.622 0.2285 1.0042 -0.3868 +56327TIP3 H279045 0.643 3.841 8.531 -0.1866 -0.4492 -0.6986 +56328TIP3 OH279046 7.519 8.763 8.727 0.4367 -0.3260 -0.5440 +56328TIP3 H179047 7.440 8.713 8.750 1.2129 -0.0635 3.4244 +56328TIP3 H279048 7.504 8.792 8.637 -2.5400 -2.9110 -1.0474 +56329TIP3 OH279049 2.739 8.049 10.339 0.0941 -0.5209 0.2578 +56329TIP3 H179050 2.820 7.998 10.344 -0.0584 -0.8590 -0.5976 +56329TIP3 H279051 2.673 7.987 10.306 -0.3055 -0.0096 0.0848 +56330TIP3 OH279052 10.675 11.350 13.825 0.6520 0.3597 0.0518 +56330TIP3 H179053 10.640 11.409 13.892 1.7533 1.6704 -0.4905 +56330TIP3 H279054 10.769 11.353 13.837 0.8968 0.8366 -1.6942 +56331TIP3 OH279055 2.867 9.737 12.825 -0.1236 0.0224 -0.6162 +56331TIP3 H179056 2.803 9.806 12.809 0.4921 0.5641 -0.7765 +56331TIP3 H279057 2.839 9.665 12.768 0.0345 0.6607 -1.5331 +56332TIP3 OH279058 7.468 0.649 12.091 -0.1470 -0.7099 0.4608 +56332TIP3 H179059 7.429 0.565 12.068 -0.8637 0.0488 -1.3204 +56332TIP3 H279060 7.396 0.698 12.131 -0.1627 -0.4256 0.0909 +56333TIP3 OH279061 2.510 1.805 10.756 0.2248 0.1440 -0.1381 +56333TIP3 H179062 2.586 1.859 10.736 -0.1778 0.4449 -0.8781 +56333TIP3 H279063 2.463 1.853 10.824 1.7001 -0.9750 1.7719 +56334TIP3 OH279064 8.901 10.010 8.573 1.1036 0.6315 -0.5151 +56334TIP3 H179065 8.908 10.003 8.668 0.1070 0.1363 -0.4690 +56334TIP3 H279066 8.826 9.955 8.550 2.6295 -1.0190 -1.8288 +56335TIP3 OH279067 0.439 6.249 12.047 -0.4110 0.4407 -0.1260 +56335TIP3 H179068 0.452 6.170 11.995 -0.8016 -0.7715 1.5485 +56335TIP3 H279069 0.431 6.218 12.137 1.8489 2.5642 0.9253 +56336TIP3 OH279070 3.467 3.079 12.844 0.0426 0.6038 -0.0502 +56336TIP3 H179071 3.508 3.132 12.776 0.9673 2.0077 1.5379 +56336TIP3 H279072 3.377 3.068 12.813 0.1340 2.1224 -0.9946 +56337TIP3 OH279073 2.935 2.898 13.397 0.1515 -0.7072 0.0594 +56337TIP3 H179074 2.851 2.884 13.352 0.0407 0.2083 -0.0390 +56337TIP3 H279075 2.933 2.990 13.422 0.5132 -1.0224 1.3333 +56338TIP3 OH279076 1.968 0.442 7.812 0.4529 0.1275 0.2768 +56338TIP3 H179077 1.965 0.511 7.746 0.4897 0.3238 0.4786 +56338TIP3 H279078 1.876 0.418 7.825 0.5871 -1.6881 -1.6787 +56339TIP3 OH279079 4.667 8.366 8.445 1.3786 -0.9531 -0.3710 +56339TIP3 H179080 4.744 8.407 8.407 2.0148 0.1104 1.9152 +56339TIP3 H279081 4.699 8.320 8.522 -0.3256 0.1643 1.0856 +56340TIP3 OH279082 3.301 10.329 13.973 -0.1251 -0.0684 0.2239 +56340TIP3 H179083 3.325 10.237 13.960 -0.0954 -0.3588 2.1290 +56340TIP3 H279084 3.234 10.345 13.906 0.3667 -1.2496 -0.6036 +56341TIP3 OH279085 7.979 9.299 9.521 -0.1580 0.0204 -0.0414 +56341TIP3 H179086 8.042 9.360 9.559 0.0260 -0.7599 0.9494 +56341TIP3 H279087 7.925 9.271 9.596 -0.1920 -1.0856 -0.4650 +56342TIP3 OH279088 7.963 9.460 7.888 0.5704 0.3010 0.5897 +56342TIP3 H179089 7.965 9.400 7.962 -1.3589 -1.5809 -0.7739 +56342TIP3 H279090 8.041 9.438 7.836 0.3399 -0.4185 0.5478 +56343TIP3 OH279091 3.194 8.867 14.455 0.3577 0.2818 -0.1584 +56343TIP3 H179092 3.194 8.792 14.395 1.7776 0.2779 -0.1799 +56343TIP3 H279093 3.190 8.827 14.542 0.0898 0.2223 -0.1968 +56344TIP3 OH279094 5.313 4.431 9.773 0.2161 0.4989 0.2775 +56344TIP3 H179095 5.336 4.484 9.697 0.9764 -1.4007 -0.8810 +56344TIP3 H279096 5.239 4.477 9.813 0.8060 2.3664 -0.6871 +56345TIP3 OH279097 5.155 1.587 8.699 -0.2915 0.2357 0.2702 +56345TIP3 H179098 5.173 1.661 8.642 0.1644 0.4037 0.6278 +56345TIP3 H279099 5.097 1.622 8.767 -1.4612 -0.1439 -0.5015 +56346TIP3 OH279100 8.581 7.172 9.970 0.2129 -0.9048 0.4031 +56346TIP3 H179101 8.597 7.164 9.876 -3.1202 0.5388 -0.4361 +56346TIP3 H279102 8.574 7.266 9.986 -1.0602 -1.1816 1.6915 +56347TIP3 OH279103 6.184 5.646 9.457 1.0346 -0.3765 0.0780 +56347TIP3 H179104 6.114 5.675 9.516 1.6012 -0.0442 0.6007 +56347TIP3 H279105 6.179 5.707 9.383 1.8700 0.7601 0.9211 +56348TIP3 OH279106 4.469 1.996 10.264 -0.0949 -0.1862 0.2376 +56348TIP3 H179107 4.436 1.909 10.284 -1.2237 0.4318 1.1362 +56348TIP3 H279108 4.564 1.987 10.271 -0.0591 -1.7362 -1.3459 +56349TIP3 OH279109 6.629 9.385 7.547 0.4841 0.0822 -0.4719 +56349TIP3 H179110 6.625 9.292 7.526 -0.7087 0.4198 -1.8202 +56349TIP3 H279111 6.540 9.408 7.573 1.2844 0.3049 2.5602 +56350TIP3 OH279112 2.604 1.974 11.574 0.2650 0.0629 -0.0682 +56350TIP3 H179113 2.536 1.922 11.617 0.0086 -0.1097 -0.6711 +56350TIP3 H279114 2.663 1.910 11.536 -0.3071 0.1838 -1.2218 +56351TIP3 OH279115 9.337 11.005 10.775 -0.1905 0.5186 -0.3948 +56351TIP3 H179116 9.293 11.016 10.691 0.0525 -0.5969 -0.6732 +56351TIP3 H279117 9.329 10.912 10.795 -0.2307 0.7650 0.8128 +56352TIP3 OH279118 3.818 8.427 14.509 0.4070 0.3910 0.0402 +56352TIP3 H179119 3.728 8.397 14.520 0.4658 0.1189 -0.1989 +56352TIP3 H279120 3.829 8.435 14.414 -0.0518 2.5571 0.1234 +56353TIP3 OH279121 1.651 1.262 11.347 -0.6580 -0.0236 0.4096 +56353TIP3 H179122 1.669 1.209 11.269 -1.0623 -0.6797 0.7542 +56353TIP3 H279123 1.678 1.206 11.421 -1.4764 0.0697 0.7966 +56354TIP3 OH279124 0.625 3.153 11.601 0.2199 0.4277 -0.3518 +56354TIP3 H179125 0.707 3.159 11.553 -0.0383 1.1232 -0.7293 +56354TIP3 H279126 0.558 3.182 11.539 -0.4128 -0.8260 -0.2838 +56355TIP3 OH279127 1.297 9.969 9.734 -0.1497 -0.1808 0.2388 +56355TIP3 H179128 1.284 10.011 9.820 -1.1011 -0.1027 0.0748 +56355TIP3 H279129 1.388 9.940 9.735 -0.3367 -0.8411 1.5809 +56356TIP3 OH279130 6.695 6.705 14.838 -0.1276 0.0093 -0.2261 +56356TIP3 H179131 6.780 6.688 14.880 0.5405 0.9548 -1.1448 +56356TIP3 H279132 6.641 6.630 14.863 0.8209 -0.3767 0.7691 +56357TIP3 OH279133 9.076 7.165 8.892 0.0448 -0.6106 0.2493 +56357TIP3 H179134 9.019 7.164 8.816 -0.4172 0.6235 0.5504 +56357TIP3 H279135 9.023 7.128 8.963 0.6901 -2.3702 -0.1325 +56358TIP3 OH279136 8.655 7.267 13.759 0.2119 -0.5716 0.5137 +56358TIP3 H179137 8.723 7.334 13.752 -0.9692 0.6258 -0.1267 +56358TIP3 H279138 8.573 7.317 13.757 -0.7092 -2.0429 0.2316 +56359TIP3 OH279139 9.391 1.855 7.546 -0.4519 -0.4673 0.0840 +56359TIP3 H179140 9.302 1.850 7.513 0.3257 -1.0557 -2.0981 +56359TIP3 H279141 9.382 1.862 7.641 -2.7658 -3.1831 0.1765 +56360TIP3 OH279142 7.433 11.178 14.665 0.0235 0.5589 0.2792 +56360TIP3 H179143 7.363 11.127 14.706 0.5083 0.0721 0.5274 +56360TIP3 H279144 7.506 11.172 14.727 0.8981 -0.4835 -0.7988 +56361TIP3 OH279145 9.751 3.821 10.965 -0.3457 -0.5705 0.4554 +56361TIP3 H179146 9.670 3.770 10.969 -2.1479 1.7681 -2.0249 +56361TIP3 H279147 9.784 3.807 10.876 0.3283 0.7310 0.4695 +56362TIP3 OH279148 10.699 10.107 8.683 -0.1992 0.3420 0.3182 +56362TIP3 H179149 10.732 10.195 8.668 0.5273 0.0974 0.4592 +56362TIP3 H279150 10.652 10.085 8.602 -0.7144 1.0004 0.4352 +56363TIP3 OH279151 11.591 8.680 13.784 0.0398 0.5190 -0.3445 +56363TIP3 H179152 11.560 8.748 13.724 0.1062 -0.8527 -2.0050 +56363TIP3 H279153 11.516 8.622 13.795 0.2777 0.3224 0.2667 +56364TIP3 OH279154 0.754 8.604 13.072 0.1203 0.5633 0.5923 +56364TIP3 H179155 0.683 8.667 13.058 0.5824 0.9594 -0.0130 +56364TIP3 H279156 0.721 8.546 13.141 -0.2719 1.5373 1.2476 +56365TIP3 OH279157 10.571 2.524 9.368 0.0995 0.3308 -0.8385 +56365TIP3 H179158 10.568 2.482 9.282 -1.1285 1.9602 -1.6259 +56365TIP3 H279159 10.540 2.456 9.429 1.3527 -0.9699 -1.5759 +56366TIP3 OH279160 6.672 4.742 13.689 0.5827 0.0130 -0.1522 +56366TIP3 H179161 6.613 4.752 13.614 0.5769 1.9549 0.0663 +56366TIP3 H279162 6.709 4.655 13.679 -1.5404 -0.8704 -0.8626 +56367TIP3 OH279163 4.221 1.497 10.862 0.0427 0.0090 -0.5525 +56367TIP3 H179164 4.184 1.568 10.914 -0.4502 0.1663 -1.1096 +56367TIP3 H279165 4.146 1.442 10.840 0.4973 -1.0067 0.3471 +56368TIP3 OH279166 4.740 7.362 15.030 0.1852 -0.4284 -0.1911 +56368TIP3 H179167 4.701 7.388 14.947 -0.6513 0.2846 0.4037 +56368TIP3 H279168 4.689 7.286 15.058 0.9751 -1.1635 -0.6897 +56369TIP3 OH279169 4.758 4.880 13.572 0.0497 0.4000 0.2286 +56369TIP3 H179170 4.831 4.820 13.588 -0.2299 -0.6704 -2.1734 +56369TIP3 H279171 4.779 4.957 13.626 2.0015 -0.5893 0.9964 +56370TIP3 OH279172 6.749 2.021 11.931 -0.4942 0.3786 -0.1889 +56370TIP3 H179173 6.698 1.940 11.925 -0.2642 0.1922 0.2990 +56370TIP3 H279174 6.699 2.077 11.991 0.2998 -0.1483 1.0138 +56371TIP3 OH279175 4.235 9.773 11.205 -0.0437 0.4883 -0.1934 +56371TIP3 H179176 4.300 9.797 11.139 1.8650 -1.1465 0.9890 +56371TIP3 H279177 4.241 9.843 11.271 0.8647 0.1214 0.1257 +56372TIP3 OH279178 7.086 3.202 9.017 -1.0893 -0.4310 0.4377 +56372TIP3 H179179 7.021 3.141 9.050 -0.3654 -0.5184 1.7602 +56372TIP3 H279180 7.037 3.259 8.957 -2.3918 -0.4786 1.4096 +56373TIP3 OH279181 7.529 9.239 11.521 -0.0558 -0.2025 0.7959 +56373TIP3 H179182 7.530 9.290 11.440 0.7832 -0.3831 0.6882 +56373TIP3 H279183 7.581 9.290 11.582 -1.4679 0.4026 1.5309 +56374TIP3 OH279184 0.147 5.713 10.509 0.1569 0.5766 0.2898 +56374TIP3 H179185 0.148 5.808 10.495 0.6163 0.4097 -0.9036 +56374TIP3 H279186 0.061 5.695 10.547 0.9714 1.7710 2.9812 +56375TIP3 OH279187 7.940 2.155 13.374 0.1536 -0.3468 0.4515 +56375TIP3 H179188 7.936 2.163 13.469 0.6390 -2.1869 0.6757 +56375TIP3 H279189 8.034 2.150 13.355 0.0382 -0.6647 -0.0471 +56376TIP3 OH279190 9.923 11.320 12.613 -0.0810 0.0172 0.2716 +56376TIP3 H179191 9.847 11.305 12.556 0.3191 0.2993 -0.3426 +56376TIP3 H279192 9.979 11.379 12.563 0.8916 -0.7735 0.4124 +56377TIP3 OH279193 0.066 5.476 10.768 0.2322 0.3838 0.1326 +56377TIP3 H179194 0.098 5.524 10.844 0.7481 0.2311 0.0179 +56377TIP3 H279195 -0.027 5.498 10.763 -0.0980 -0.5838 1.5356 +56378TIP3 OH279196 7.625 5.757 7.338 0.0310 0.6828 -0.1803 +56378TIP3 H179197 7.712 5.736 7.304 1.6358 2.5288 2.3676 +56378TIP3 H279198 7.603 5.682 7.394 -1.3670 -1.0442 -2.8276 +56379TIP3 OH279199 9.336 10.689 11.896 0.4123 0.0666 -0.4796 +56379TIP3 H179200 9.401 10.736 11.843 -1.0760 0.4217 -2.0886 +56379TIP3 H279201 9.268 10.664 11.833 -1.8474 1.1908 1.3649 +56380TIP3 OH279202 2.820 10.723 11.633 -0.5196 0.1291 0.2563 +56380TIP3 H179203 2.852 10.784 11.567 -0.3079 -0.4239 -0.1603 +56380TIP3 H279204 2.889 10.719 11.699 0.1205 -0.7651 -0.4466 +56381TIP3 OH279205 5.261 2.475 12.634 0.5326 0.2716 -0.3760 +56381TIP3 H179206 5.294 2.412 12.570 -0.5088 -2.5726 1.6442 +56381TIP3 H279207 5.321 2.466 12.708 0.1360 1.4193 0.0934 +56382TIP3 OH279208 10.684 10.666 11.500 -0.6132 0.0710 -0.2506 +56382TIP3 H179209 10.596 10.641 11.471 -0.1580 -1.2635 -0.5578 +56382TIP3 H279210 10.728 10.697 11.420 0.0420 -1.8508 -0.6930 +56383TIP3 OH279211 7.163 5.951 14.412 0.8536 -0.1368 -0.6096 +56383TIP3 H179212 7.162 5.994 14.326 1.3849 1.6733 0.2213 +56383TIP3 H279213 7.180 6.023 14.473 1.0988 -1.4810 0.9518 +56384TIP3 OH279214 6.944 11.358 13.914 0.2563 0.5313 -0.3840 +56384TIP3 H179215 6.861 11.405 13.925 0.0449 0.0971 -0.0998 +56384TIP3 H279216 6.938 11.285 13.976 0.1728 -0.4336 -1.5142 +56385TIP3 OH279217 2.832 1.907 11.310 0.2616 -0.2401 0.2740 +56385TIP3 H179218 2.776 1.912 11.232 -0.6266 0.8971 0.9635 +56385TIP3 H279219 2.919 1.887 11.275 -0.3393 -0.9656 -0.9056 +56386TIP3 OH279220 4.670 6.512 7.685 0.4457 -0.1619 -0.1034 +56386TIP3 H179221 4.712 6.566 7.752 1.8111 0.9515 -1.7809 +56386TIP3 H279222 4.729 6.437 7.675 -0.7706 -1.3641 1.2785 +56387TIP3 OH279223 9.225 10.100 13.483 -0.2801 0.1139 -0.9411 +56387TIP3 H179224 9.152 10.161 13.494 -0.5344 -0.4463 1.0569 +56387TIP3 H279225 9.304 10.154 13.492 -0.5030 0.2712 0.3302 +56388TIP3 OH279226 11.445 4.010 11.644 0.0137 -0.0763 0.3999 +56388TIP3 H179227 11.500 4.086 11.660 0.8118 -0.8514 1.4214 +56388TIP3 H279228 11.390 4.003 11.721 -1.5450 0.6617 -0.5893 +56389TIP3 OH279229 0.984 10.193 13.040 0.1522 0.4314 -0.0985 +56389TIP3 H179230 1.052 10.192 12.974 1.2852 0.1686 1.0426 +56389TIP3 H279231 1.029 10.172 13.122 -1.5302 -1.1711 0.4759 +56390TIP3 OH279232 9.248 8.026 8.767 0.0936 -0.5923 -0.1093 +56390TIP3 H179233 9.315 7.964 8.737 3.3850 0.4971 3.9807 +56390TIP3 H279234 9.277 8.111 8.734 -0.3608 -0.3523 0.0953 +56391TIP3 OH279235 6.080 9.852 10.671 0.3351 0.3374 -0.0381 +56391TIP3 H179236 6.175 9.843 10.680 0.7758 2.9257 -0.9921 +56391TIP3 H279237 6.066 9.947 10.669 -2.3184 0.0234 0.2822 +56392TIP3 OH279238 8.134 8.042 9.875 -0.2792 0.0341 -0.3016 +56392TIP3 H179239 8.206 7.980 9.867 -0.0052 0.4286 -1.0267 +56392TIP3 H279240 8.088 8.015 9.954 1.3953 0.5576 0.8945 +56393TIP3 OH279241 3.196 6.492 14.215 -0.0176 0.6828 -0.4203 +56393TIP3 H179242 3.245 6.484 14.133 -0.6680 1.1911 -0.8735 +56393TIP3 H279243 3.263 6.506 14.282 0.7478 -2.1417 -0.4553 +56394TIP3 OH279244 6.260 7.262 7.669 0.2493 -0.7605 -0.3701 +56394TIP3 H179245 6.285 7.194 7.732 0.8963 0.8435 1.1817 +56394TIP3 H279246 6.192 7.221 7.615 -0.3191 -2.2083 1.3584 +56395TIP3 OH279247 10.488 7.410 14.944 0.2493 0.7754 1.0143 +56395TIP3 H179248 10.501 7.499 14.911 -3.5091 1.6617 1.5177 +56395TIP3 H279249 10.548 7.404 15.019 0.8746 2.7567 0.7376 +56396TIP3 OH279250 9.226 3.480 12.241 0.2288 -0.0863 -0.1909 +56396TIP3 H179251 9.251 3.388 12.239 -0.6073 -0.3076 -1.3717 +56396TIP3 H279252 9.300 3.526 12.201 0.9490 -0.1505 1.0309 +56397TIP3 OH279253 6.043 9.226 8.698 0.3257 0.7177 -0.1942 +56397TIP3 H179254 6.062 9.234 8.792 0.0029 2.3354 -0.2385 +56397TIP3 H279255 6.051 9.315 8.664 -1.8215 0.5764 -1.2640 +56398TIP3 OH279256 1.766 6.112 11.276 -0.4611 -0.1758 -0.2140 +56398TIP3 H179257 1.745 6.139 11.187 0.5515 -0.9138 -0.7072 +56398TIP3 H279258 1.737 6.185 11.332 0.8599 1.2752 -1.3437 +56399TIP3 OH279259 8.850 3.115 9.954 -0.2652 -0.1884 0.6880 +56399TIP3 H179260 8.852 3.113 10.050 -1.1335 1.6449 0.7896 +56399TIP3 H279261 8.757 3.102 9.932 -0.0141 -0.9743 0.0751 +56400TIP3 OH279262 8.015 2.984 14.411 0.0376 0.1450 -0.3853 +56400TIP3 H179263 8.060 3.039 14.476 0.5974 -0.4713 -0.2334 +56400TIP3 H279264 7.973 2.916 14.463 0.1044 -0.0895 -0.6394 +56401TIP3 OH279265 3.197 5.594 13.093 0.3876 -0.1070 0.4490 +56401TIP3 H179266 3.124 5.542 13.128 -0.6666 1.5318 0.8254 +56401TIP3 H279267 3.154 5.658 13.036 1.6459 0.3412 -0.0200 +56402TIP3 OH279268 9.554 4.544 8.074 -0.4934 -0.1809 0.1463 +56402TIP3 H179269 9.533 4.551 7.981 -0.4159 1.1414 0.2092 +56402TIP3 H279270 9.627 4.605 8.087 1.6462 -2.6465 0.4764 +56403TIP3 OH279271 7.433 11.412 11.093 0.0699 0.1926 0.2176 +56403TIP3 H179272 7.378 11.431 11.170 -1.8916 -1.4449 -0.6854 +56403TIP3 H279273 7.430 11.493 11.041 -2.7752 -0.2651 -0.4961 +56404TIP3 OH279274 10.687 0.671 7.996 0.1840 -0.1109 0.0576 +56404TIP3 H179275 10.600 0.711 8.007 -0.1002 -0.4146 -0.9726 +56404TIP3 H279276 10.733 0.731 7.937 1.1786 0.7650 1.6662 +56405TIP3 OH279277 7.374 2.929 12.966 0.3269 0.3736 0.2314 +56405TIP3 H179278 7.452 2.873 12.956 1.4898 2.1720 -1.6449 +56405TIP3 H279279 7.391 2.978 13.047 0.3310 -0.4151 0.7221 +56406TIP3 OH279280 5.615 4.954 13.922 -0.2640 -0.1343 -0.3708 +56406TIP3 H179281 5.651 4.936 13.835 -0.9357 0.9295 -0.8824 +56406TIP3 H279282 5.689 4.991 13.971 0.4675 -1.8879 -0.0604 +56407TIP3 OH279283 11.557 9.483 13.300 0.0564 0.0193 0.0193 +56407TIP3 H179284 11.636 9.484 13.245 0.3500 0.1870 0.4433 +56407TIP3 H279285 11.514 9.399 13.279 -0.4551 0.5979 -1.3354 +56408TIP3 OH279286 8.587 9.011 9.683 0.4042 -0.0244 0.0898 +56408TIP3 H179287 8.597 9.004 9.778 -2.3239 -2.7626 0.3454 +56408TIP3 H279288 8.618 8.927 9.650 -1.6799 -0.4400 -1.0124 +56409TIP3 OH279289 10.784 8.980 9.113 0.6597 0.6164 0.3472 +56409TIP3 H179290 10.778 8.933 9.197 -1.1847 -0.3731 -0.2797 +56409TIP3 H279291 10.864 8.947 9.073 -0.0236 -1.2311 0.4115 +56410TIP3 OH279292 8.327 8.858 13.092 -0.8052 -0.1223 -0.0006 +56410TIP3 H179293 8.347 8.783 13.037 -2.1420 -0.8760 0.4738 +56410TIP3 H279294 8.392 8.855 13.162 -0.6561 -0.6465 -0.1628 +56411TIP3 OH279295 4.155 4.105 11.629 -0.2884 0.1395 0.2068 +56411TIP3 H179296 4.189 4.081 11.716 -0.7691 -1.3926 -0.0027 +56411TIP3 H279297 4.228 4.151 11.587 0.6672 -0.8692 0.7019 +56412TIP3 OH279298 8.354 6.267 12.098 0.6385 -0.7648 -0.2292 +56412TIP3 H179299 8.356 6.179 12.060 -0.0482 -0.3996 -1.1552 +56412TIP3 H279300 8.261 6.283 12.115 0.8147 -0.4239 0.4557 +56413TIP3 OH279301 4.906 1.159 11.883 0.4044 0.1737 -0.3012 +56413TIP3 H179302 4.917 1.205 11.966 -0.8176 -0.8647 0.4757 +56413TIP3 H279303 4.811 1.157 11.869 0.1974 -3.4313 0.5539 +56414TIP3 OH279304 7.739 8.835 9.321 -0.0466 -0.0229 -0.2071 +56414TIP3 H179305 7.745 8.920 9.278 0.0674 0.5503 0.9196 +56414TIP3 H279306 7.677 8.848 9.393 0.1127 -0.8376 0.0919 +56415TIP3 OH279307 11.460 6.393 9.351 0.0461 -0.4721 0.2684 +56415TIP3 H179308 11.441 6.460 9.416 -2.1374 -0.9540 0.1910 +56415TIP3 H279309 11.455 6.310 9.399 3.6038 -0.6761 0.5719 +56416TIP3 OH279310 9.359 7.898 13.994 -0.3653 -0.3592 -0.3580 +56416TIP3 H179311 9.404 7.889 13.910 -0.0178 -0.5783 -0.1521 +56416TIP3 H279312 9.341 7.808 14.022 -1.8540 -0.2564 -0.9147 +56417TIP3 OH279313 7.287 2.766 8.835 -0.2523 0.1729 -0.1984 +56417TIP3 H179314 7.237 2.848 8.838 -0.9742 -0.2534 -0.2969 +56417TIP3 H279315 7.333 2.769 8.751 0.5486 0.9405 0.2510 +56418TIP3 OH279316 8.210 3.550 11.249 0.0124 -0.1989 0.0173 +56418TIP3 H179317 8.193 3.526 11.340 -2.1847 0.2141 -0.2053 +56418TIP3 H279318 8.150 3.495 11.198 -0.4028 1.1004 -0.9761 +56419TIP3 OH279319 6.878 6.158 7.948 -0.0341 0.0460 0.2771 +56419TIP3 H179320 6.879 6.216 7.872 -1.3734 -1.7768 -1.2246 +56419TIP3 H279321 6.913 6.211 8.020 2.4190 1.4764 -1.8367 +56420TIP3 OH279322 9.760 7.177 8.456 -0.3403 0.2520 0.3124 +56420TIP3 H179323 9.772 7.259 8.503 -1.9039 -0.3317 1.7949 +56420TIP3 H279324 9.842 7.166 8.407 -0.6070 3.3940 -1.1305 +56421TIP3 OH279325 7.576 9.279 14.453 0.0980 -0.3651 0.4235 +56421TIP3 H179326 7.627 9.198 14.445 -0.8029 -1.0228 1.0681 +56421TIP3 H279327 7.620 9.341 14.396 -0.5198 -2.0007 -2.0123 +56422TIP3 OH279328 11.262 10.396 10.079 0.2356 -0.7597 -0.2471 +56422TIP3 H179329 11.258 10.490 10.099 -0.9999 -0.7702 -0.3596 +56422TIP3 H279330 11.179 10.362 10.112 -0.5563 -1.3254 -2.6828 +56423TIP3 OH279331 7.871 0.706 12.427 0.1506 -0.6624 0.2808 +56423TIP3 H179332 7.954 0.709 12.380 -0.9074 -1.5768 -1.7476 +56423TIP3 H279333 7.820 0.639 12.382 -2.4946 1.3325 0.0673 +56424TIP3 OH279334 11.564 9.056 9.830 0.3445 -0.1346 0.2575 +56424TIP3 H179335 11.604 8.970 9.826 -1.0426 -0.8886 1.4832 +56424TIP3 H279336 11.502 9.058 9.757 -0.6130 -0.7399 1.0283 +56425TIP3 OH279337 1.707 10.428 12.223 -0.0447 0.0042 0.3626 +56425TIP3 H179338 1.717 10.508 12.172 0.2279 -0.0455 0.3376 +56425TIP3 H279339 1.644 10.376 12.174 0.7880 -0.3766 -0.3367 +56426TIP3 OH279340 10.728 1.797 8.367 0.5729 0.2719 0.0438 +56426TIP3 H179341 10.759 1.881 8.333 -2.5297 1.9888 1.0503 +56426TIP3 H279342 10.764 1.793 8.456 -3.1748 3.2716 2.0259 +56427TIP3 OH279343 6.794 3.839 14.805 0.4524 0.1033 0.0930 +56427TIP3 H179344 6.721 3.794 14.763 1.0495 -0.4494 -0.3787 +56427TIP3 H279345 6.858 3.770 14.822 0.7745 0.5433 0.6978 +56428TIP3 OH279346 6.446 10.071 6.797 -0.1190 0.0201 -0.2359 +56428TIP3 H179347 6.450 10.149 6.852 -0.5864 -0.9072 1.1658 +56428TIP3 H279348 6.421 10.000 6.857 -0.4605 -1.0722 -1.6101 +56429TIP3 OH279349 9.392 7.597 15.208 0.6400 0.2291 0.1363 +56429TIP3 H179350 9.478 7.640 15.215 0.1389 1.1223 1.1500 +56429TIP3 H279351 9.412 7.504 15.213 1.7525 0.2799 -2.0049 +56430TIP3 OH279352 10.337 5.717 11.356 0.1478 -0.2924 0.1884 +56430TIP3 H179353 10.297 5.659 11.291 0.3980 1.6355 -1.8172 +56430TIP3 H279354 10.303 5.685 11.440 -0.8415 -2.4001 -0.9153 +56431TIP3 OH279355 5.330 4.758 10.989 0.3997 -0.4594 -0.1942 +56431TIP3 H179356 5.238 4.774 10.969 0.0106 -1.6330 0.5745 +56431TIP3 H279357 5.378 4.809 10.923 -0.8100 -1.7072 -2.1362 +56432TIP3 OH279358 8.556 7.897 7.510 0.0686 -0.4831 -0.0635 +56432TIP3 H179359 8.534 7.832 7.443 0.0046 0.4572 -0.9790 +56432TIP3 H279360 8.587 7.973 7.461 1.9361 -0.4662 1.0543 +56433TIP3 OH279361 1.215 7.077 9.898 -0.2144 0.1610 -0.1813 +56433TIP3 H179362 1.261 7.000 9.931 1.2484 0.8270 -0.5598 +56433TIP3 H279363 1.204 7.060 9.804 0.4833 0.5819 -0.3424 +56434TIP3 OH279364 10.011 3.653 14.599 0.3893 0.3232 0.3177 +56434TIP3 H179365 10.004 3.688 14.688 -2.0729 -2.2331 1.2820 +56434TIP3 H279366 10.017 3.731 14.543 -0.8457 2.1371 2.5313 +56435TIP3 OH279367 10.034 7.191 9.784 -0.2460 -0.3352 0.2226 +56435TIP3 H179368 10.091 7.238 9.722 0.6238 -0.9664 0.5260 +56435TIP3 H279369 10.055 7.230 9.869 1.1722 -1.8722 0.6186 +56436TIP3 OH279370 5.865 5.835 8.992 -0.3452 -0.6982 0.0158 +56436TIP3 H179371 5.801 5.841 8.921 -0.9498 -1.2772 0.5017 +56436TIP3 H279372 5.948 5.857 8.951 -1.0176 1.5083 -0.3325 +56437TIP3 OH279373 7.769 8.278 10.604 0.4291 0.1965 -0.6983 +56437TIP3 H179374 7.683 8.240 10.625 1.7712 -2.8484 -0.1152 +56437TIP3 H279375 7.814 8.281 10.688 0.7595 2.3105 -0.9072 +56438TIP3 OH279376 2.825 9.815 10.530 -0.1357 0.6440 -0.0475 +56438TIP3 H179377 2.850 9.891 10.478 -1.5634 1.6395 0.6583 +56438TIP3 H279378 2.898 9.754 10.519 -0.5457 0.5590 -3.6038 +56439TIP3 OH279379 5.661 8.381 8.287 -0.3538 0.6215 0.0159 +56439TIP3 H179380 5.575 8.366 8.248 0.2382 -1.4186 -0.6414 +56439TIP3 H279381 5.681 8.472 8.265 -1.6431 0.6412 -1.2481 +56440TIP3 OH279382 11.068 9.511 8.120 0.6403 0.3265 -0.1127 +56440TIP3 H179383 11.128 9.467 8.181 0.3708 0.6383 0.3795 +56440TIP3 H279384 11.120 9.584 8.085 -0.1844 2.1647 2.2074 +56441TIP3 OH279385 7.946 1.547 13.577 -0.3763 -0.1158 -0.0457 +56441TIP3 H179386 7.997 1.534 13.498 -0.7939 -0.1168 -0.3157 +56441TIP3 H279387 7.995 1.501 13.645 1.8261 2.6130 0.4338 +56442TIP3 OH279388 0.972 5.946 13.626 0.2106 0.4838 -0.4471 +56442TIP3 H179389 1.002 5.855 13.633 0.5483 0.3879 -2.4560 +56442TIP3 H279390 0.944 5.969 13.714 0.0316 -1.5979 0.0902 +56443TIP3 OH279391 1.411 0.484 13.920 -0.1768 0.4569 -0.0989 +56443TIP3 H179392 1.437 0.395 13.895 3.9447 1.6019 -0.5157 +56443TIP3 H279393 1.391 0.527 13.837 0.6102 0.6573 -0.1921 +56444TIP3 OH279394 1.116 2.112 12.897 -0.1473 -0.0715 0.4675 +56444TIP3 H179395 1.028 2.085 12.872 -0.1834 2.2579 -2.5112 +56444TIP3 H279396 1.169 2.032 12.886 -1.6550 -1.1905 1.0968 +56445TIP3 OH279397 11.057 3.227 12.715 -0.2168 -0.0482 0.4475 +56445TIP3 H179398 11.112 3.260 12.786 0.2431 0.6606 -0.2225 +56445TIP3 H279399 11.118 3.211 12.642 -0.5751 -1.4318 0.4206 +56446TIP3 OH279400 1.206 10.549 12.468 -0.1408 0.5310 -0.5948 +56446TIP3 H179401 1.224 10.465 12.509 4.1715 0.9548 -1.1793 +56446TIP3 H279402 1.153 10.597 12.533 0.8700 -1.1474 1.5942 +56447TIP3 OH279403 0.947 11.014 10.628 -0.1645 0.6075 0.1976 +56447TIP3 H179404 1.022 11.065 10.658 -0.2930 0.5724 0.5955 +56447TIP3 H279405 0.986 10.941 10.580 0.0518 0.6822 0.2576 +56448TIP3 OH279406 10.695 8.482 8.633 -0.2977 -0.2521 -0.5335 +56448TIP3 H179407 10.677 8.392 8.661 -1.6913 0.3661 0.7596 +56448TIP3 H279408 10.631 8.535 8.682 -1.9573 1.1096 -3.8782 +56449TIP3 OH279409 3.882 6.298 8.519 0.1254 -0.2024 0.4652 +56449TIP3 H179410 3.878 6.329 8.610 1.7219 -0.8276 0.7783 +56449TIP3 H279411 3.805 6.241 8.510 -0.8465 0.9918 0.9632 +56450TIP3 OH279412 10.469 5.861 11.141 0.1379 0.0953 -0.2445 +56450TIP3 H179413 10.418 5.840 11.219 -0.1054 0.4508 -0.3029 +56450TIP3 H279414 10.423 5.819 11.069 1.6706 -2.2945 0.0607 +56451TIP3 OH279415 7.182 9.002 7.950 0.3342 -0.7198 -0.3917 +56451TIP3 H179416 7.144 8.982 7.864 -0.3756 0.1029 -0.2809 +56451TIP3 H279417 7.229 8.922 7.975 1.9921 -0.4071 -2.2819 +56452TIP3 OH279418 1.835 0.701 11.043 0.0288 -0.4398 0.4395 +56452TIP3 H179419 1.789 0.623 11.013 0.4814 -0.6122 0.1968 +56452TIP3 H279420 1.831 0.761 10.969 -0.3310 -0.2199 0.6296 +56453TIP3 OH279421 8.148 7.795 11.150 -0.6204 0.2589 0.0242 +56453TIP3 H179422 8.178 7.722 11.203 0.0307 1.1089 0.8638 +56453TIP3 H279423 8.134 7.866 11.213 -2.1468 0.5983 -0.6437 +56454TIP3 OH279424 0.636 9.192 10.792 -0.1048 -0.1618 -0.1324 +56454TIP3 H179425 0.584 9.212 10.870 1.5555 -0.3647 1.0831 +56454TIP3 H279426 0.684 9.113 10.814 -1.0782 -1.4101 -2.1538 +56455TIP3 OH279427 7.365 1.434 11.551 -0.4770 0.7340 -0.1719 +56455TIP3 H179428 7.442 1.392 11.513 0.9504 3.0462 0.0026 +56455TIP3 H279429 7.352 1.513 11.498 -1.0540 1.7983 1.4900 +56456TIP3 OH279430 3.884 10.543 8.930 -0.3426 0.3046 -0.0459 +56456TIP3 H179431 3.910 10.460 8.971 -1.0692 0.5090 0.8666 +56456TIP3 H279432 3.789 10.545 8.940 -0.1809 2.0785 1.6133 +56457TIP3 OH279433 4.989 8.032 8.771 -0.1351 0.1796 -0.1706 +56457TIP3 H179434 4.899 8.061 8.782 -0.2366 -0.3916 0.6184 +56457TIP3 H279435 5.035 8.068 8.847 0.7678 2.1568 -1.5826 +56458TIP3 OH279436 5.817 7.486 9.879 -0.1982 0.0527 0.0872 +56458TIP3 H179437 5.905 7.449 9.880 0.2888 1.1780 0.3728 +56458TIP3 H279438 5.782 7.469 9.966 -0.3591 -0.6071 -0.1036 +56459TIP3 OH279439 6.685 9.854 6.978 0.1906 -0.2229 0.0080 +56459TIP3 H179440 6.592 9.858 6.997 -0.1584 1.0156 -1.7254 +56459TIP3 H279441 6.719 9.941 7.002 0.2679 0.3907 -2.1486 +56460TIP3 OH279442 9.247 6.590 8.666 -0.1322 0.3053 0.0712 +56460TIP3 H179443 9.325 6.634 8.632 -0.3829 1.6055 1.0693 +56460TIP3 H279444 9.249 6.608 8.760 -0.2164 -1.9565 0.5501 +56461TIP3 OH279445 4.252 1.967 9.777 -0.1955 -0.0921 0.0583 +56461TIP3 H179446 4.208 2.050 9.761 0.0860 -0.1671 -1.1388 +56461TIP3 H279447 4.185 1.901 9.757 -1.0152 -0.2008 2.6885 +56462TIP3 OH279448 4.054 8.719 10.438 -0.2009 0.3992 0.0340 +56462TIP3 H179449 4.142 8.756 10.449 -0.8399 1.7015 1.1333 +56462TIP3 H279450 4.056 8.637 10.487 0.7686 -0.2652 -1.0681 +56463TIP3 OH279451 2.354 8.512 13.737 0.1047 -0.7456 -0.6218 +56463TIP3 H179452 2.321 8.492 13.650 -2.8793 -1.5173 0.5763 +56463TIP3 H279453 2.356 8.428 13.782 -2.8271 0.0998 1.3707 +56464TIP3 OH279454 1.940 4.532 14.970 -0.3487 -0.0105 0.6804 +56464TIP3 H179455 1.874 4.589 14.929 0.0806 -0.3301 -0.5170 +56464TIP3 H279456 1.904 4.512 15.056 -2.3839 -1.0751 -0.3201 +56465TIP3 OH279457 7.286 6.169 13.856 -0.2622 -0.5644 0.1593 +56465TIP3 H179458 7.192 6.187 13.867 -0.6024 -2.1792 0.0261 +56465TIP3 H279459 7.293 6.129 13.769 0.6289 -0.0922 -0.0040 +56466TIP3 OH279460 10.828 2.036 8.217 -0.7247 0.4241 -0.2724 +56466TIP3 H179461 10.864 2.061 8.302 -0.2651 -1.0436 -0.0100 +56466TIP3 H279462 10.900 1.990 8.173 -1.8309 -1.4396 -0.2494 +56467TIP3 OH279463 10.242 4.311 9.277 -0.4061 0.3025 0.8025 +56467TIP3 H179464 10.216 4.368 9.205 -0.3752 1.9053 2.0064 +56467TIP3 H279465 10.304 4.363 9.328 0.1894 -1.0855 1.5591 +56468TIP3 OH279466 7.505 4.362 10.468 -0.0141 -0.5523 0.0739 +56468TIP3 H179467 7.515 4.341 10.376 -1.2002 -0.5267 -0.0695 +56468TIP3 H279468 7.413 4.388 10.478 0.4661 0.9839 0.9429 +56469TIP3 OH279469 0.153 4.299 13.781 -0.3378 -0.2124 -0.3912 +56469TIP3 H179470 0.093 4.365 13.817 1.4237 1.2703 -0.0040 +56469TIP3 H279471 0.227 4.299 13.841 0.7224 -0.9112 -1.6495 +56470TIP3 OH279472 2.555 5.134 8.578 -0.1716 -0.4683 -0.0287 +56470TIP3 H179473 2.641 5.104 8.610 1.8227 2.6022 -1.9546 +56470TIP3 H279474 2.558 5.120 8.484 -1.7693 -0.1659 -0.1531 +56471TIP3 OH279475 7.002 6.232 8.181 -0.0196 -0.3454 0.0246 +56471TIP3 H179476 6.985 6.257 8.272 -0.3096 2.3317 -0.6770 +56471TIP3 H279477 7.047 6.148 8.187 -0.7075 -0.6046 2.5865 +56472TIP3 OH279478 0.508 3.532 9.602 -0.6632 0.3960 -0.1313 +56472TIP3 H179479 0.536 3.493 9.685 0.3459 -1.9086 -1.4395 +56472TIP3 H279480 0.544 3.620 9.604 1.2664 -0.3471 0.9823 +56473TIP3 OH279481 7.265 3.308 8.587 -0.0209 0.6387 -0.2744 +56473TIP3 H179482 7.177 3.276 8.608 -0.2481 1.6200 0.3412 +56473TIP3 H279483 7.322 3.266 8.651 -0.3266 1.4590 0.5657 +56474TIP3 OH279484 9.449 10.054 15.055 0.5301 -0.3938 -0.1086 +56474TIP3 H179485 9.408 9.995 14.992 0.8404 0.8953 -1.5934 +56474TIP3 H279486 9.526 10.007 15.087 0.2656 -1.1418 -0.5566 +56475TIP3 OH279487 7.840 2.984 9.604 -0.4977 0.2113 0.2536 +56475TIP3 H179488 7.761 2.936 9.581 0.2299 -1.2418 0.6620 +56475TIP3 H279489 7.861 2.955 9.693 0.2848 0.8590 0.2953 +56476TIP3 OH279490 0.224 8.485 7.655 -0.2732 -0.2834 0.1637 +56476TIP3 H179491 0.162 8.413 7.641 -2.2402 1.3967 -0.0720 +56476TIP3 H279492 0.177 8.564 7.629 2.2472 1.0223 -0.7612 +56477TIP3 OH279493 11.140 4.710 13.009 0.3200 -0.5778 0.2777 +56477TIP3 H179494 11.056 4.752 12.990 0.1483 -0.0742 2.0294 +56477TIP3 H279495 11.118 4.634 13.063 1.0356 -0.0058 1.3979 +56478TIP3 OH279496 3.982 3.373 12.929 -0.5539 0.0688 0.1680 +56478TIP3 H179497 3.990 3.446 12.991 0.8470 2.3186 -2.4380 +56478TIP3 H279498 4.064 3.324 12.937 -0.8836 -0.3856 0.8873 +56479TIP3 OH279499 9.940 2.420 12.221 0.1053 -0.1627 -0.4847 +56479TIP3 H179500 9.882 2.427 12.145 1.3662 -1.4400 -1.6114 +56479TIP3 H279501 9.993 2.500 12.218 -1.2658 0.8163 0.3209 +56480TIP3 OH279502 0.827 1.474 10.050 0.5160 0.3699 -0.4438 +56480TIP3 H179503 0.811 1.554 10.000 2.3546 0.1002 -1.5650 +56480TIP3 H279504 0.914 1.446 10.023 0.0865 -1.8061 0.2331 +56481TIP3 OH279505 0.603 9.604 13.086 -0.1850 -0.3177 -0.1060 +56481TIP3 H179506 0.654 9.548 13.027 0.0124 -0.5486 0.2791 +56481TIP3 H279507 0.631 9.578 13.174 1.7960 2.0791 0.0964 +56482TIP3 OH279508 6.943 2.159 12.185 0.0305 0.2691 0.3139 +56482TIP3 H179509 7.010 2.173 12.251 -0.4598 0.6497 0.7391 +56482TIP3 H279510 6.971 2.080 12.139 0.1207 -0.2922 1.3065 +56483TIP3 OH279511 9.740 9.836 7.515 -0.4263 -0.2648 0.5397 +56483TIP3 H179512 9.772 9.881 7.437 -1.4111 -1.3213 -0.5191 +56483TIP3 H279513 9.795 9.868 7.587 2.1473 -1.0768 -0.9597 +56484TIP3 OH279514 3.225 7.585 10.676 0.0263 0.3051 0.2734 +56484TIP3 H179515 3.316 7.607 10.657 -0.2737 0.6697 -0.8495 +56484TIP3 H279516 3.202 7.520 10.610 -1.0487 1.5644 -0.6582 +56485TIP3 OH279517 8.594 4.195 15.251 -0.0339 0.2998 -0.3279 +56485TIP3 H179518 8.625 4.141 15.178 0.5971 0.4034 -0.1482 +56485TIP3 H279519 8.669 4.252 15.271 -0.2494 0.3656 0.3048 +56486TIP3 OH279520 7.883 9.090 13.511 -0.1191 0.3183 -0.4748 +56486TIP3 H179521 7.863 9.018 13.571 1.6985 -0.5016 -0.7760 +56486TIP3 H279522 7.830 9.163 13.543 2.4596 0.7025 3.7501 +56487TIP3 OH279523 5.223 0.232 11.503 -0.1235 0.3103 0.9009 +56487TIP3 H179524 5.192 0.291 11.571 -0.1195 2.4912 -0.8481 +56487TIP3 H279525 5.270 0.288 11.442 -1.9508 -1.0556 -2.0352 +56488TIP3 OH279526 7.973 8.288 10.804 -0.7772 0.0912 -0.1470 +56488TIP3 H179527 8.026 8.234 10.862 -1.8678 0.4835 1.2755 +56488TIP3 H279528 8.032 8.355 10.771 -0.0125 -0.4666 0.0813 +56489TIP3 OH279529 7.492 8.175 10.703 -0.2135 0.1680 -0.8600 +56489TIP3 H179530 7.424 8.110 10.686 1.6636 -1.5425 -2.4663 +56489TIP3 H279531 7.574 8.126 10.693 1.2812 2.5270 -0.8746 +56490TIP3 OH279532 11.495 0.112 10.747 -0.0724 -0.1069 0.1558 +56490TIP3 H179533 11.552 0.134 10.821 0.1791 -0.5477 0.0951 +56490TIP3 H279534 11.546 0.049 10.696 -1.1317 -1.5552 0.8233 +56491TIP3 OH279535 8.944 0.111 7.643 0.1431 0.8733 -0.1532 +56491TIP3 H179536 8.930 0.179 7.709 3.6526 0.3668 1.3343 +56491TIP3 H279537 9.029 0.131 7.605 0.3949 -1.5574 -1.0822 +56492TIP3 OH279538 10.394 2.089 8.096 -1.0349 -0.5661 0.6621 +56492TIP3 H179539 10.417 2.166 8.148 0.5432 1.4932 -2.6711 +56492TIP3 H279540 10.478 2.049 8.073 -0.7656 2.1034 -4.7820 +56493TIP3 OH279541 7.368 5.214 8.267 0.2871 -0.4091 0.4244 +56493TIP3 H179542 7.453 5.218 8.310 -0.1799 0.0075 1.3341 +56493TIP3 H279543 7.383 5.254 8.181 0.5549 1.6283 1.3566 +56494TIP3 OH279544 0.054 4.174 9.585 0.3245 0.3061 0.4399 +56494TIP3 H179545 -0.006 4.215 9.648 -0.2044 -0.3163 0.3438 +56494TIP3 H279546 0.142 4.194 9.619 0.0956 1.7693 0.2378 +56495TIP3 OH279547 1.352 0.110 7.784 0.1837 -0.5622 0.2078 +56495TIP3 H179548 1.261 0.124 7.759 0.3891 -0.1238 -0.3224 +56495TIP3 H279549 1.353 0.121 7.880 -0.0338 1.1003 0.0443 +56496TIP3 OH279550 9.980 11.069 14.417 0.3480 -0.6842 -0.1598 +56496TIP3 H179551 10.011 11.154 14.450 -0.6026 -0.1959 -0.5044 +56496TIP3 H279552 9.891 11.085 14.388 0.2054 -1.7776 -0.3749 +56497TIP3 OH279553 2.863 9.659 11.490 -0.4027 0.0927 -0.3871 +56497TIP3 H179554 2.798 9.604 11.447 0.7353 -1.2287 -0.4880 +56497TIP3 H279555 2.853 9.745 11.449 -2.2248 -0.0088 -0.2243 +56498TIP3 OH279556 7.275 6.577 14.905 -0.1529 -0.1904 0.3707 +56498TIP3 H179557 7.317 6.629 14.973 0.7431 -1.7779 1.1053 +56498TIP3 H279558 7.344 6.518 14.874 -0.8964 -0.3903 -0.9977 +56499TIP3 OH279559 3.099 8.654 13.774 0.0910 0.0819 0.3480 +56499TIP3 H179560 3.110 8.727 13.713 -1.0983 0.1702 0.2193 +56499TIP3 H279561 3.090 8.696 13.860 -0.5214 0.0937 0.2829 +56500TIP3 OH279562 9.495 6.259 14.697 -0.0187 -0.0335 -0.3020 +56500TIP3 H179563 9.467 6.216 14.777 -1.0760 1.6103 0.2688 +56500TIP3 H279564 9.497 6.190 14.631 -3.7014 -0.6787 0.0441 +56501TIP3 OH279565 9.224 5.040 13.367 -0.1985 -0.2772 0.7582 +56501TIP3 H179566 9.316 5.013 13.357 0.1598 -0.0346 2.8842 +56501TIP3 H279567 9.193 5.051 13.277 1.8062 -0.4970 -0.0306 +56502TIP3 OH279568 10.437 9.293 7.822 0.1097 -0.1733 0.2253 +56502TIP3 H179569 10.425 9.380 7.783 0.6529 -0.6275 -0.9782 +56502TIP3 H279570 10.396 9.233 7.760 -1.3062 -0.7149 1.5952 +56503TIP3 OH279571 8.332 3.493 9.939 -0.8029 0.6472 -0.6995 +56503TIP3 H179572 8.270 3.422 9.957 0.0158 -0.0132 -0.3895 +56503TIP3 H279573 8.300 3.567 9.990 -0.0768 -0.3718 1.3576 +56504TIP3 OH279574 0.583 5.086 9.503 -0.4076 0.5809 0.2772 +56504TIP3 H179575 0.598 5.124 9.590 1.3514 -1.5540 0.9941 +56504TIP3 H279576 0.608 5.155 9.442 0.4470 1.3869 1.4918 +56505TIP3 OH279577 8.348 9.331 9.123 -0.3180 -0.0787 -0.2773 +56505TIP3 H179578 8.425 9.285 9.157 -1.8953 0.8002 5.8347 +56505TIP3 H279579 8.383 9.408 9.080 2.2625 -0.7372 0.4616 +56506TIP3 OH279580 10.308 7.264 13.255 0.3015 -0.3170 0.3008 +56506TIP3 H179581 10.398 7.292 13.273 -0.1234 1.3639 0.0393 +56506TIP3 H279582 10.281 7.317 13.180 -0.1987 -2.3897 -1.0725 +56507TIP3 OH279583 7.442 3.461 10.063 0.9521 -0.2369 0.2198 +56507TIP3 H179584 7.468 3.372 10.040 1.1722 -0.3796 0.9983 +56507TIP3 H279585 7.468 3.514 9.988 -0.0717 -0.9645 -0.6950 +56508TIP3 OH279586 0.496 8.770 9.789 0.0348 -0.2555 0.2865 +56508TIP3 H179587 0.520 8.813 9.706 0.5473 -1.8130 -0.4196 +56508TIP3 H279588 0.535 8.826 9.856 2.5301 -0.6725 -0.6788 +56509TIP3 OH279589 10.317 1.972 13.550 -0.4583 0.4896 0.2383 +56509TIP3 H179590 10.320 1.918 13.472 1.2552 2.2633 -1.0221 +56509TIP3 H279591 10.241 2.029 13.538 1.2594 2.6230 -1.6043 +56510TIP3 OH279592 11.084 3.602 14.346 0.0533 -0.6148 0.3875 +56510TIP3 H179593 11.172 3.569 14.329 -0.0189 -0.9189 0.5907 +56510TIP3 H279594 11.029 3.523 14.347 -0.0364 -0.5508 1.4080 +56511TIP3 OH279595 9.418 5.760 11.371 -0.4240 0.2990 -0.3439 +56511TIP3 H179596 9.398 5.826 11.304 -0.1719 1.9150 1.1272 +56511TIP3 H279597 9.509 5.737 11.355 0.5197 2.7699 1.1235 +56512TIP3 OH279598 1.912 1.423 11.770 0.4522 0.5323 -0.2875 +56512TIP3 H179599 1.926 1.332 11.746 0.7757 0.3643 0.4997 +56512TIP3 H279600 1.981 1.471 11.724 -0.2122 0.4976 -1.3533 +56513TIP3 OH279601 8.872 6.566 8.338 -0.0544 -0.0350 -0.4694 +56513TIP3 H179602 8.876 6.471 8.337 0.2717 -0.0913 1.7549 +56513TIP3 H279603 8.809 6.588 8.269 0.0056 -1.8145 -1.1552 +56514TIP3 OH279604 2.013 1.763 10.403 -0.5321 0.4456 -0.2540 +56514TIP3 H179605 2.039 1.680 10.442 0.0759 0.5055 -0.5079 +56514TIP3 H279606 1.927 1.782 10.440 -0.6541 -0.2703 -0.1612 +56515TIP3 OH279607 7.929 0.307 9.292 -0.0683 0.3378 -0.2215 +56515TIP3 H179608 7.905 0.216 9.278 -2.2940 0.4465 2.1750 +56515TIP3 H279609 7.889 0.354 9.219 -0.6852 -0.3775 -0.3509 +56516TIP3 OH279610 9.508 3.685 10.989 0.7079 0.3434 -0.2116 +56516TIP3 H179611 9.439 3.734 10.944 0.7032 2.0653 1.5219 +56516TIP3 H279612 9.474 3.596 10.997 -0.2680 0.5770 -1.4526 +56517TIP3 OH279613 1.394 11.494 11.149 -0.4026 0.2182 0.8168 +56517TIP3 H179614 1.440 11.411 11.131 -0.5969 0.4651 -1.0140 +56517TIP3 H279615 1.304 11.477 11.123 -0.0110 1.6185 -1.8098 +56518TIP3 OH279616 5.848 2.032 7.946 -1.0740 -0.2132 0.3499 +56518TIP3 H179617 5.825 1.989 7.864 0.5710 -0.4372 -0.0378 +56518TIP3 H279618 5.898 1.967 7.994 1.0775 1.0276 -0.0630 +56519TIP3 OH279619 7.391 9.855 14.327 -0.2875 0.6249 -0.3586 +56519TIP3 H179620 7.344 9.773 14.310 -0.6398 0.6069 0.6189 +56519TIP3 H279621 7.470 9.848 14.273 -0.8156 0.1083 -1.0816 +56520TIP3 OH279622 6.906 3.845 13.294 -0.3077 -0.1690 0.0825 +56520TIP3 H179623 6.985 3.797 13.319 -1.6520 -2.3358 0.3991 +56520TIP3 H279624 6.939 3.922 13.247 2.0167 -0.0871 1.6669 +56521TIP3 OH279625 4.693 7.855 11.486 -0.0575 0.3019 0.0650 +56521TIP3 H179626 4.778 7.889 11.516 0.7862 -1.6051 -0.0014 +56521TIP3 H279627 4.687 7.768 11.525 -1.2468 -0.2352 -1.2184 +56522TIP3 OH279628 7.061 8.670 10.946 -0.1019 -0.4989 -0.5867 +56522TIP3 H179629 7.086 8.758 10.918 0.6349 -0.1327 1.1144 +56522TIP3 H279630 7.056 8.619 10.865 2.2026 0.4260 -1.3833 +56523TIP3 OH279631 7.327 0.668 11.029 0.2139 -0.0915 -0.0088 +56523TIP3 H179632 7.282 0.711 10.957 -0.6453 -0.1439 0.4850 +56523TIP3 H279633 7.391 0.611 10.987 -0.6022 -0.4843 -0.7483 +56524TIP3 OH279634 3.795 6.124 14.838 -0.1118 -0.5924 0.0107 +56524TIP3 H179635 3.708 6.131 14.800 -0.0175 -0.6409 -0.2182 +56524TIP3 H279636 3.801 6.033 14.868 -0.7377 -0.1671 1.5055 +56525TIP3 OH279637 2.872 8.995 9.498 0.2083 -0.0604 -0.6319 +56525TIP3 H179638 2.888 9.025 9.588 -1.8762 -0.6734 -0.0063 +56525TIP3 H279639 2.959 8.973 9.464 0.8969 -1.8485 1.9694 +56526TIP3 OH279640 8.791 5.050 13.675 0.0744 0.3868 0.6160 +56526TIP3 H179641 8.731 5.021 13.607 0.0268 0.6428 0.5479 +56526TIP3 H279642 8.758 5.010 13.756 0.7901 -0.8697 0.3261 +56527TIP3 OH279643 0.893 4.862 12.007 -0.1080 -0.0017 0.2772 +56527TIP3 H179644 0.818 4.893 11.956 -0.7222 -0.5506 0.8356 +56527TIP3 H279645 0.966 4.918 11.978 -1.0094 1.4472 0.6881 +56528TIP3 OH279646 5.129 7.542 8.537 0.3526 0.5191 -0.2018 +56528TIP3 H179647 5.065 7.613 8.526 1.6231 2.0755 1.8150 +56528TIP3 H279648 5.174 7.537 8.453 -1.7294 0.0151 -1.3658 +56529TIP3 OH279649 6.896 9.909 7.729 -0.1558 -0.0717 0.1885 +56529TIP3 H179650 6.939 9.890 7.812 0.7858 -0.2135 -0.3218 +56529TIP3 H279651 6.813 9.863 7.734 -0.2857 0.2387 1.2094 +56530TIP3 OH279652 7.596 3.765 13.009 0.2229 -0.1528 0.3043 +56530TIP3 H179653 7.643 3.837 12.967 -1.5125 0.6430 -0.3593 +56530TIP3 H279654 7.558 3.716 12.936 0.7662 -1.3303 0.7873 +56531TIP3 OH279655 7.367 0.112 12.336 1.0940 0.0448 -0.1754 +56531TIP3 H179656 7.339 0.196 12.299 -1.3478 0.0656 1.4511 +56531TIP3 H279657 7.407 0.065 12.262 -0.2573 1.4609 -1.9059 +56532TIP3 OH279658 0.793 5.207 13.079 -0.7885 -0.7076 0.4683 +56532TIP3 H179659 0.836 5.234 13.161 0.2288 1.6815 -0.7382 +56532TIP3 H279660 0.865 5.187 13.020 -1.2924 1.5129 -1.0192 +56533TIP3 OH279661 1.389 4.875 9.710 0.2074 -0.7509 -0.1608 +56533TIP3 H179662 1.386 4.785 9.743 -1.9129 -1.0772 -1.0470 +56533TIP3 H279663 1.312 4.917 9.748 -0.8787 -0.4094 -2.5650 +56534TIP3 OH279664 9.916 8.704 8.681 0.0817 -0.1393 0.6340 +56534TIP3 H179665 9.830 8.680 8.648 0.3648 -1.4328 0.7749 +56534TIP3 H279666 9.953 8.621 8.713 2.0564 0.0263 -0.9950 +56535TIP3 OH279667 10.984 11.214 9.568 -0.3376 -0.2576 0.4871 +56535TIP3 H179668 11.008 11.126 9.537 -0.8315 -0.6531 1.2149 +56535TIP3 H279669 10.888 11.214 9.567 -0.3457 0.0121 1.2253 +56536TIP3 OH279670 1.317 5.607 9.182 0.1335 -0.3708 0.8750 +56536TIP3 H179671 1.366 5.643 9.109 1.3282 -2.6836 0.4636 +56536TIP3 H279672 1.297 5.683 9.237 0.2109 1.2546 -1.2163 +56537TIP3 OH279673 4.636 3.900 10.320 -0.1559 -0.1640 0.3313 +56537TIP3 H179674 4.664 3.880 10.409 -0.3563 -0.0574 0.4197 +56537TIP3 H279675 4.601 3.989 10.325 1.4293 0.5292 -0.2125 +56538TIP3 OH279676 10.374 3.287 9.412 -0.5690 -0.2934 -0.0381 +56538TIP3 H179677 10.343 3.242 9.491 1.2344 0.0125 0.9022 +56538TIP3 H279678 10.425 3.221 9.366 2.5622 0.7849 1.6299 +56539TIP3 OH279679 2.039 2.110 12.762 -0.6626 -0.2451 0.2391 +56539TIP3 H179680 1.989 2.140 12.838 0.2262 -0.7615 1.0472 +56539TIP3 H279681 1.973 2.076 12.702 -1.2808 -1.3700 1.4918 +56540TIP3 OH279682 4.261 3.666 7.839 -0.5001 -0.1487 0.0705 +56540TIP3 H179683 4.210 3.587 7.857 -0.5759 -0.2829 -0.6908 +56540TIP3 H279684 4.342 3.654 7.888 -0.2648 -0.9825 -0.5004 +56541TIP3 OH279685 6.161 1.718 13.723 -0.4431 0.1062 0.2128 +56541TIP3 H179686 6.082 1.749 13.768 -0.0783 1.4887 -0.0522 +56541TIP3 H279687 6.168 1.774 13.646 2.3285 2.0227 1.6721 +56542TIP3 OH279688 11.311 8.308 12.490 -0.2336 -0.1468 0.3104 +56542TIP3 H179689 11.220 8.323 12.465 0.1067 1.0140 -0.2810 +56542TIP3 H279690 11.355 8.286 12.408 -0.3743 -3.0337 0.8873 +56543TIP3 OH279691 5.323 1.405 9.448 0.1347 -0.2558 -0.4783 +56543TIP3 H179692 5.363 1.343 9.510 0.2003 -0.3165 -0.5807 +56543TIP3 H279693 5.392 1.423 9.384 0.0638 -0.1987 -0.5387 +56544TIP3 OH279694 8.495 11.528 14.797 0.2762 -0.1295 0.2267 +56544TIP3 H179695 8.487 11.451 14.854 -1.1147 -0.7975 -0.7918 +56544TIP3 H279696 8.579 11.566 14.820 0.1022 -0.7923 2.1869 +56545TIP3 OH279697 8.450 11.550 12.699 -0.0472 0.1744 0.5607 +56545TIP3 H179698 8.401 11.596 12.631 -0.1901 2.2475 1.9813 +56545TIP3 H279699 8.385 11.495 12.743 -0.1504 -0.4251 -0.3047 +56546TIP3 OH279700 6.937 7.398 12.769 0.3119 -0.8142 -0.3337 +56546TIP3 H179701 6.948 7.303 12.778 -1.7574 -1.1970 -1.2081 +56546TIP3 H279702 6.905 7.426 12.855 0.4721 -0.9790 -0.2189 +56547TIP3 OH279703 8.584 3.333 13.001 -0.2213 -0.3942 -0.2517 +56547TIP3 H179704 8.616 3.249 13.033 -0.2659 -0.4287 -0.3006 +56547TIP3 H279705 8.555 3.379 13.081 -0.8328 -0.6922 -0.3000 +56548TIP3 OH279706 5.564 8.159 7.495 -0.0966 -0.2700 -0.1859 +56548TIP3 H179707 5.512 8.110 7.558 -0.5637 -2.0336 -1.8490 +56548TIP3 H279708 5.582 8.242 7.538 -1.1502 -1.0471 1.8863 +56549TIP3 OH279709 11.348 6.424 8.242 -0.1343 -0.5602 -0.3343 +56549TIP3 H179710 11.407 6.498 8.226 -0.3635 -0.1255 0.7184 +56549TIP3 H279711 11.260 6.460 8.228 -0.2799 -0.4492 0.7630 +56550TIP3 OH279712 7.007 10.826 13.296 -0.4252 -0.3093 -0.9627 +56550TIP3 H179713 7.083 10.800 13.348 -1.4581 1.9279 1.8881 +56550TIP3 H279714 7.045 10.867 13.218 1.3628 0.6434 0.3233 +56551TIP3 OH279715 7.220 4.678 14.165 0.0133 0.1259 -0.4537 +56551TIP3 H179716 7.137 4.689 14.118 -0.7017 3.0019 1.1983 +56551TIP3 H279717 7.287 4.691 14.099 -0.9366 1.5854 -1.1790 +56552TIP3 OH279718 10.788 1.548 14.811 0.0279 0.0448 0.6136 +56552TIP3 H179719 10.796 1.636 14.847 1.2781 0.0282 0.4443 +56552TIP3 H279720 10.736 1.500 14.875 0.3968 0.5865 1.3374 +56553TIP3 OH279721 9.251 2.984 11.021 0.4413 -0.3416 -0.1469 +56553TIP3 H179722 9.287 2.956 10.937 1.6292 -0.2752 0.3205 +56553TIP3 H279723 9.162 2.948 11.023 0.1209 0.2999 -1.7453 +56554TIP3 OH279724 0.470 11.063 10.531 -0.3763 0.1473 -0.6571 +56554TIP3 H179725 0.549 11.030 10.489 -0.8529 -0.6437 -0.9611 +56554TIP3 H279726 0.498 11.086 10.620 -0.0481 -1.3177 -0.3442 +56555TIP3 OH279727 0.684 1.493 11.932 0.1767 -0.4681 -0.4742 +56555TIP3 H179728 0.597 1.454 11.935 0.9624 -2.3958 -1.2429 +56555TIP3 H279729 0.684 1.556 12.004 -2.0323 0.0542 -0.8462 +56556TIP3 OH279730 1.884 8.237 9.276 0.0842 0.3014 0.3847 +56556TIP3 H179731 1.871 8.308 9.338 -1.5772 -1.1195 1.7798 +56556TIP3 H279732 1.950 8.181 9.315 0.3841 0.3447 -0.0459 +56557TIP3 OH279733 10.394 0.090 12.457 -0.1934 0.1935 -0.0096 +56557TIP3 H179734 10.394 0.023 12.525 -0.0169 -0.8705 -1.0405 +56557TIP3 H279735 10.470 0.145 12.477 -0.0868 -0.1691 0.5879 +56558TIP3 OH279736 0.766 3.861 11.629 0.4769 -0.5204 -0.0252 +56558TIP3 H179737 0.725 3.812 11.701 0.7796 -1.8687 -0.7348 +56558TIP3 H279738 0.858 3.868 11.654 0.5006 -0.6147 -0.0867 +56559TIP3 OH279739 9.846 3.911 15.479 -0.4314 -0.2153 -0.7791 +56559TIP3 H179740 9.827 3.855 15.404 -0.4972 2.1897 -2.7089 +56559TIP3 H279741 9.929 3.880 15.513 0.4953 -0.3172 -2.9892 +56560TIP3 OH279742 8.615 9.218 9.134 0.7891 -0.9480 -0.3146 +56560TIP3 H179743 8.688 9.269 9.101 0.6999 -0.9105 -0.4546 +56560TIP3 H279744 8.636 9.127 9.112 2.1821 -1.3041 2.1648 +56561TIP3 OH279745 11.123 3.724 7.881 -1.0017 -0.2227 0.0915 +56561TIP3 H179746 11.218 3.732 7.886 -0.9368 -0.5548 -0.5674 +56561TIP3 H279747 11.108 3.640 7.839 -1.6223 -1.2122 2.1625 +56562TIP3 OH279748 7.485 1.494 10.784 -0.6735 0.1847 -0.3154 +56562TIP3 H179749 7.503 1.491 10.878 -0.2770 -0.7803 -0.4066 +56562TIP3 H279750 7.571 1.504 10.744 -0.5926 -1.4961 -0.6419 +56563TIP3 OH279751 10.818 0.852 10.995 0.3433 -0.6088 -0.1054 +56563TIP3 H179752 10.727 0.868 11.021 -0.0417 -1.1490 -1.0486 +56563TIP3 H279753 10.823 0.758 10.982 0.4237 -0.3691 -2.1598 +56564TIP3 OH279754 9.229 2.318 9.210 0.0338 0.8468 -0.5590 +56564TIP3 H179755 9.160 2.279 9.156 1.0180 1.2059 -2.1527 +56564TIP3 H279756 9.297 2.343 9.147 1.9789 -0.1922 1.0192 +56565TIP3 OH279757 10.216 1.109 12.602 -0.8986 0.4616 -0.3519 +56565TIP3 H179758 10.203 1.016 12.618 -1.6012 0.8570 1.8716 +56565TIP3 H279759 10.311 1.121 12.608 -0.8828 0.0310 0.4654 +56566TIP3 OH279760 4.049 6.622 10.732 0.4732 -0.3337 0.5357 +56566TIP3 H179761 4.082 6.542 10.690 -0.1252 -0.8547 1.0419 +56566TIP3 H279762 4.080 6.693 10.676 0.5028 -0.9593 -0.2577 +56567TIP3 OH279763 0.096 0.398 9.174 0.4404 0.0650 -0.0925 +56567TIP3 H179764 0.047 0.354 9.105 -0.7833 1.1307 0.0673 +56567TIP3 H279765 0.117 0.484 9.137 -0.8559 0.9281 1.0950 +56568TIP3 OH279766 0.042 1.519 10.339 0.0635 0.3208 0.1017 +56568TIP3 H179767 -0.035 1.530 10.284 -0.2171 2.6655 0.8593 +56568TIP3 H279768 0.065 1.426 10.330 -1.6441 0.0127 -1.6802 +56569TIP3 OH279769 6.984 1.186 10.269 -0.3874 -0.0262 -0.2234 +56569TIP3 H179770 6.973 1.211 10.361 -1.0199 0.2798 -0.3806 +56569TIP3 H279771 6.906 1.219 10.226 0.2541 0.4819 -1.0184 +56570TIP3 OH279772 7.664 1.714 8.353 -0.0187 0.4310 -0.2983 +56570TIP3 H179773 7.583 1.692 8.306 -0.0732 2.2212 -1.1259 +56570TIP3 H279774 7.635 1.767 8.427 0.3409 0.3386 -0.0871 +56571TIP3 OH279775 2.832 2.409 11.553 0.0262 -0.7410 0.1039 +56571TIP3 H179776 2.918 2.443 11.578 -0.0783 0.3795 -0.9696 +56571TIP3 H279777 2.851 2.329 11.504 0.5498 0.1581 -1.2038 +56572TIP3 OH279778 9.940 3.477 11.811 0.0041 -0.4240 0.5237 +56572TIP3 H179779 10.004 3.473 11.882 1.0665 -0.5080 -0.4036 +56572TIP3 H279780 9.993 3.484 11.732 -1.1757 0.8866 -0.1927 +56573TIP3 OH279781 8.718 1.234 8.758 0.3154 0.5537 -0.0373 +56573TIP3 H179782 8.741 1.247 8.850 0.4208 1.7573 -0.2135 +56573TIP3 H279783 8.625 1.256 8.753 0.3487 0.6444 -0.2474 +56574TIP3 OH279784 10.621 5.116 10.940 0.0639 -0.0981 -0.3915 +56574TIP3 H179785 10.594 5.174 10.869 -1.3142 -0.9102 -0.5522 +56574TIP3 H279786 10.577 5.150 11.018 0.1248 -0.2885 -0.2706 +56575TIP3 OH279787 9.982 2.326 9.558 -0.3922 0.2202 0.0833 +56575TIP3 H179788 9.908 2.365 9.605 1.2205 1.6078 1.5964 +56575TIP3 H279789 10.003 2.389 9.489 -0.9668 -0.4686 -0.7467 +56576TIP3 OH279790 10.850 0.133 12.711 -0.0628 -0.0098 0.0102 +56576TIP3 H179791 10.907 0.163 12.640 0.1718 -0.3845 0.0377 +56576TIP3 H279792 10.838 0.210 12.766 0.4327 0.0727 0.0118 +56577TIP3 OH279793 4.134 6.730 10.503 0.3264 -0.0259 -0.3836 +56577TIP3 H179794 4.222 6.711 10.535 0.7366 1.1994 -0.7455 +56577TIP3 H279795 4.148 6.776 10.420 -0.6620 0.0261 -0.5347 +56578TIP3 OH279796 11.326 9.814 10.562 0.2447 0.0235 0.3018 +56578TIP3 H179797 11.278 9.786 10.484 -0.5531 -2.9209 1.6733 +56578TIP3 H279798 11.272 9.882 10.601 -0.9653 -0.6445 -0.1394 +56579TIP3 OH279799 7.912 8.040 12.830 0.2768 0.6292 0.2023 +56579TIP3 H179800 7.905 8.041 12.735 0.3953 -2.0133 0.0846 +56579TIP3 H279801 7.845 8.102 12.859 0.0236 1.2601 -1.5836 +56580TIP3 OH279802 3.877 5.364 8.581 -0.0086 0.6805 0.1930 +56580TIP3 H179803 3.955 5.419 8.574 0.0043 0.7655 0.9175 +56580TIP3 H279804 3.909 5.279 8.608 -0.2459 0.9835 1.4775 +56581TIP3 OH279805 3.324 2.202 13.992 -0.1481 -0.3189 0.4754 +56581TIP3 H179806 3.331 2.284 14.042 1.9548 0.1594 -0.4965 +56581TIP3 H279807 3.323 2.230 13.901 1.0379 -1.3850 0.1114 +56582TIP3 OH279808 2.932 3.763 13.088 0.3067 -0.1689 0.0716 +56582TIP3 H179809 2.847 3.726 13.063 0.9814 -0.7917 -1.4244 +56582TIP3 H279810 2.929 3.853 13.055 0.3003 -0.2615 -0.1866 +56583TIP3 OH279811 3.330 3.025 8.243 0.2583 0.4115 0.3292 +56583TIP3 H179812 3.238 3.006 8.256 0.5870 -0.2758 1.8187 +56583TIP3 H279813 3.348 3.100 8.299 0.3349 1.4037 -0.9656 +56584TIP3 OH279814 4.502 9.597 8.780 -0.1768 0.1538 0.1160 +56584TIP3 H179815 4.521 9.678 8.828 1.9536 0.3179 -0.8790 +56584TIP3 H279816 4.551 9.530 8.827 -0.6767 -0.2798 0.0258 +56585TIP3 OH279817 10.542 6.811 8.652 0.4392 1.0635 -0.2656 +56585TIP3 H179818 10.575 6.745 8.713 0.5781 1.8983 0.5657 +56585TIP3 H279819 10.457 6.836 8.687 0.0734 0.8429 -0.9633 +56586TIP3 OH279820 3.451 11.063 9.773 -0.7195 0.4489 0.2659 +56586TIP3 H179821 3.515 11.111 9.826 0.1748 1.8698 -1.9367 +56586TIP3 H279822 3.379 11.124 9.761 -0.1234 0.8333 -1.5574 +56587TIP3 OH279823 1.385 1.952 12.778 0.1891 0.5970 0.3139 +56587TIP3 H179824 1.358 1.992 12.696 1.3685 1.8521 0.4960 +56587TIP3 H279825 1.463 1.901 12.755 0.9695 1.5537 0.7478 +56588TIP3 OH279826 5.232 8.974 9.233 -0.1137 0.1542 0.0808 +56588TIP3 H179827 5.297 9.040 9.207 -0.5427 0.1752 -0.9994 +56588TIP3 H279828 5.159 8.988 9.173 -0.3304 -1.1119 0.0286 +56589TIP3 OH279829 3.778 8.620 13.709 -0.3518 -0.1917 0.0619 +56589TIP3 H179830 3.791 8.707 13.670 0.8031 -0.5233 -0.3242 +56589TIP3 H279831 3.863 8.578 13.702 -1.1335 -1.7284 -0.6297 +56590TIP3 OH279832 7.342 0.913 11.170 -0.4553 0.2799 -0.1103 +56590TIP3 H179833 7.346 0.856 11.093 -0.2984 -0.4720 0.4471 +56590TIP3 H279834 7.272 0.876 11.224 -1.1709 1.3305 -0.2930 +56591TIP3 OH279835 2.867 11.382 11.985 -0.3124 -0.3243 0.4134 +56591TIP3 H179836 2.841 11.470 12.011 -2.0002 -0.7010 0.1581 +56591TIP3 H279837 2.844 11.376 11.893 1.9749 -0.2924 -0.2112 +56592TIP3 OH279838 9.189 0.413 8.252 -0.5775 0.3792 0.4500 +56592TIP3 H179839 9.130 0.479 8.288 0.1757 -0.0792 2.6502 +56592TIP3 H279840 9.276 0.443 8.278 0.2023 0.7423 -2.2373 +56593TIP3 OH279841 10.226 5.664 15.166 -0.1959 0.2373 0.4438 +56593TIP3 H179842 10.237 5.581 15.118 1.6307 0.4787 0.4034 +56593TIP3 H279843 10.277 5.653 15.246 -0.7496 0.9700 0.9088 +56594TIP3 OH279844 6.553 7.272 8.406 0.2637 -0.1745 0.1088 +56594TIP3 H179845 6.555 7.361 8.441 1.1638 -0.5055 0.9120 +56594TIP3 H279846 6.642 7.256 8.375 -0.0849 -0.5267 -0.7277 +56595TIP3 OH279847 6.751 6.799 8.980 -0.3258 -0.1700 0.4842 +56595TIP3 H179848 6.761 6.876 8.924 4.5476 -1.3504 -0.7240 +56595TIP3 H279849 6.670 6.758 8.950 -0.1338 1.5222 -2.7874 +56596TIP3 OH279850 10.517 2.964 8.390 -0.5068 0.3312 0.4583 +56596TIP3 H179851 10.606 2.945 8.363 -0.8204 0.0471 -0.4019 +56596TIP3 H279852 10.508 2.923 8.476 -0.4139 -1.3428 -0.2973 +56597TIP3 OH279853 10.884 11.144 14.252 -0.2457 -0.3876 0.2912 +56597TIP3 H179854 10.876 11.108 14.164 0.0928 1.4464 -0.5495 +56597TIP3 H279855 10.801 11.189 14.267 -0.0290 -0.0930 0.6252 +56598TIP3 OH279856 11.169 10.819 15.004 0.2911 -0.5049 -0.1112 +56598TIP3 H179857 11.175 10.812 15.100 2.2522 -0.8237 -0.2200 +56598TIP3 H279858 11.258 10.802 14.973 -0.6252 -2.1003 -2.1026 +56599TIP3 OH279859 0.217 11.157 10.685 -0.3469 0.5403 0.4060 +56599TIP3 H179860 0.199 11.185 10.596 -2.5409 -1.4384 0.1240 +56599TIP3 H279861 0.188 11.230 10.740 -1.3617 0.7997 -0.4439 +56600TIP3 OH279862 7.890 10.178 14.250 -0.3359 0.1024 0.1770 +56600TIP3 H179863 7.809 10.128 14.249 -0.4935 0.2872 1.8229 +56600TIP3 H279864 7.931 10.157 14.334 1.6343 -0.4440 -0.8511 +56601TIP3 OH279865 10.896 9.159 9.438 0.0140 -0.1385 0.6551 +56601TIP3 H179866 10.855 9.093 9.494 1.6156 0.7353 3.0195 +56601TIP3 H279867 10.957 9.205 9.496 0.0882 2.4083 -1.2875 +56602TIP3 OH279868 9.307 4.413 8.931 0.0201 0.2799 -0.0882 +56602TIP3 H179869 9.265 4.344 8.981 2.1205 0.5021 2.1394 +56602TIP3 H279870 9.317 4.376 8.843 1.6711 -2.5980 1.1732 +56603TIP3 OH279871 6.317 8.739 14.619 0.0230 0.2447 0.3589 +56603TIP3 H179872 6.228 8.750 14.651 -1.0336 -2.9816 -1.0466 +56603TIP3 H279873 6.316 8.772 14.530 0.7763 1.7333 0.8535 +56604TIP3 OH279874 6.638 8.911 14.231 0.1305 -0.0687 -0.2091 +56604TIP3 H179875 6.614 8.845 14.167 -0.2130 1.1081 -1.3270 +56604TIP3 H279876 6.555 8.934 14.273 0.2933 -0.5374 0.3890 +56605TIP3 OH279877 9.174 1.197 13.957 -0.7762 0.2030 -0.2901 +56605TIP3 H179878 9.118 1.155 14.023 -0.6586 1.6669 0.8046 +56605TIP3 H279879 9.129 1.279 13.938 0.3944 0.8661 -0.2672 +56606TIP3 OH279880 5.990 1.071 9.451 0.2158 -0.0992 0.3038 +56606TIP3 H179881 5.971 1.046 9.541 1.7109 0.7715 0.8900 +56606TIP3 H279882 6.034 1.156 9.457 -0.9567 0.6901 -1.3597 +56607TIP3 OH279883 11.567 4.105 7.305 -0.0678 0.1825 0.1061 +56607TIP3 H179884 11.481 4.128 7.271 0.0039 1.3197 0.6643 +56607TIP3 H279885 11.588 4.174 7.368 1.9002 0.7872 -1.1127 +56608TIP3 OH279886 5.060 3.255 14.513 0.5230 -0.2001 0.3452 +56608TIP3 H179887 4.984 3.227 14.462 -0.1447 -1.0789 1.7405 +56608TIP3 H279888 5.094 3.331 14.467 -1.9359 0.9651 0.2952 +56609TIP3 OH279889 2.697 4.700 10.071 0.3192 0.1953 -0.4288 +56609TIP3 H179890 2.615 4.669 10.032 0.6879 0.5610 -1.5223 +56609TIP3 H279891 2.717 4.781 10.025 1.7879 -0.3809 -0.8381 +56610TIP3 OH279892 4.607 1.994 9.375 -0.2136 -0.1270 -0.4805 +56610TIP3 H179893 4.647 1.913 9.408 -1.3752 -1.2004 -1.6182 +56610TIP3 H279894 4.542 2.017 9.441 0.1527 -0.0818 -0.1291 +56611TIP3 OH279895 10.633 10.412 14.054 -0.2136 0.5033 0.4387 +56611TIP3 H179896 10.597 10.380 13.971 2.2774 0.5993 -0.7464 +56611TIP3 H279897 10.654 10.504 14.038 -0.7434 0.8403 1.5658 +56612TIP3 OH279898 0.642 8.931 9.566 -0.0759 0.1350 -0.6436 +56612TIP3 H179899 0.730 8.893 9.567 0.0359 0.2744 1.7914 +56612TIP3 H279900 0.609 8.914 9.478 1.1025 -3.0020 -0.6223 +56613TIP3 OH279901 4.438 8.442 11.996 -0.9577 0.0094 0.3270 +56613TIP3 H179902 4.353 8.422 11.957 -0.6956 0.0603 -0.2750 +56613TIP3 H279903 4.418 8.460 12.088 -1.5069 -0.6592 0.3450 +56614TIP3 OH279904 11.101 2.743 9.235 -0.0532 -0.5098 0.4740 +56614TIP3 H179905 11.040 2.670 9.243 0.7988 -1.2708 0.1091 +56614TIP3 H279906 11.156 2.721 9.160 -0.6624 1.1614 -0.5514 +56615TIP3 OH279907 2.308 9.419 12.770 0.0411 0.2020 -0.5413 +56615TIP3 H179908 2.214 9.432 12.755 -0.2619 -2.5043 -1.4020 +56615TIP3 H279909 2.322 9.451 12.860 -1.8665 -0.1162 -0.0975 +56616TIP3 OH279910 11.335 9.277 7.778 -0.0038 -0.1555 0.2236 +56616TIP3 H179911 11.319 9.189 7.743 0.9791 -0.0815 -0.4273 +56616TIP3 H279912 11.393 9.319 7.714 1.2533 0.2257 1.5545 +56617TIP3 OH279913 3.309 7.720 12.114 -0.2993 -0.2103 0.3857 +56617TIP3 H179914 3.390 7.689 12.155 -0.6344 0.2130 1.4140 +56617TIP3 H279915 3.246 7.724 12.186 -0.8916 0.6380 -0.1615 +56618TIP3 OH279916 3.144 3.599 8.473 -0.0288 -0.1863 0.3325 +56618TIP3 H179917 3.217 3.609 8.535 1.4536 -2.0337 -1.0040 +56618TIP3 H279918 3.183 3.609 8.387 -1.5158 -0.5317 -0.4209 +56619TIP3 OH279919 2.212 2.425 12.028 0.1644 -0.2000 0.3736 +56619TIP3 H179920 2.194 2.487 12.099 -2.4766 -2.3710 1.7966 +56619TIP3 H279921 2.133 2.426 11.974 0.8304 -0.9402 -0.6479 +56620TIP3 OH279922 6.469 10.396 13.411 0.1113 0.3701 -0.5671 +56620TIP3 H179923 6.456 10.301 13.417 2.1700 0.0116 -1.1324 +56620TIP3 H279924 6.495 10.411 13.320 1.9427 1.1565 0.0489 +56621TIP3 OH279925 2.406 2.365 10.325 0.3680 -0.3650 0.4629 +56621TIP3 H179926 2.375 2.372 10.235 1.4533 0.5550 0.1403 +56621TIP3 H279927 2.328 2.381 10.378 0.1220 1.2162 -0.3251 +56622TIP3 OH279928 9.148 9.361 12.627 -0.3058 0.5091 -0.2287 +56622TIP3 H179929 9.226 9.319 12.662 -0.7162 0.9498 1.2819 +56622TIP3 H279930 9.132 9.315 12.544 0.3193 -1.0486 0.4574 +56623TIP3 OH279931 4.411 7.594 9.736 -0.8556 0.3575 -0.2910 +56623TIP3 H179932 4.419 7.665 9.800 -0.6020 -0.7264 0.9243 +56623TIP3 H279933 4.374 7.521 9.786 -1.5064 -0.2462 -1.6088 +56624TIP3 OH279934 8.430 8.302 10.746 -0.3582 -0.2299 -0.6627 +56624TIP3 H179935 8.411 8.241 10.818 -0.8559 -1.4664 -1.7995 +56624TIP3 H279936 8.480 8.373 10.787 -0.0336 -1.2483 0.7702 +56625TIP3 OH279937 4.334 3.635 11.200 0.3040 -0.1289 0.4124 +56625TIP3 H179938 4.358 3.542 11.191 -1.2167 -0.7515 2.2269 +56625TIP3 H279939 4.240 3.634 11.216 -0.3482 1.9535 -2.4438 +56626TIP3 OH279940 4.476 4.928 14.958 1.1499 0.2743 0.6183 +56626TIP3 H179941 4.561 4.950 14.996 1.9845 -2.6551 0.7261 +56626TIP3 H279942 4.413 4.972 15.014 2.5543 1.6303 1.2036 +56627TIP3 OH279943 10.879 1.435 10.206 0.2830 -0.2119 0.0653 +56627TIP3 H179944 10.951 1.424 10.268 0.3122 0.7531 0.2148 +56627TIP3 H279945 10.803 1.451 10.261 -0.1072 -1.4104 -0.0835 +56628TIP3 OH279946 1.893 7.428 14.881 0.6981 -0.1314 -0.5384 +56628TIP3 H179947 1.941 7.345 14.879 0.4062 -0.3074 -0.4407 +56628TIP3 H279948 1.867 7.438 14.973 -1.3846 -1.1880 -0.9332 +56629TIP3 OH279949 8.313 1.777 12.038 0.1161 0.4733 -0.3321 +56629TIP3 H179950 8.220 1.754 12.039 0.3633 -0.5612 0.0898 +56629TIP3 H279951 8.354 1.717 12.101 0.9322 1.5258 0.1690 +56630TIP3 OH279952 3.432 10.925 14.216 0.1294 0.4938 -0.3316 +56630TIP3 H179953 3.478 10.981 14.154 -1.5322 1.7087 -0.5393 +56630TIP3 H279954 3.422 10.980 14.294 0.2208 -0.2341 0.2056 +56631TIP3 OH279955 2.962 8.593 10.248 -0.5183 0.1722 -1.0730 +56631TIP3 H179956 2.934 8.683 10.234 1.2436 0.7160 -1.3795 +56631TIP3 H279957 2.881 8.542 10.249 -1.5283 1.7198 -1.1150 +56632TIP3 OH279958 4.685 8.211 11.704 0.0661 -0.2942 0.3636 +56632TIP3 H179959 4.615 8.274 11.725 0.6069 0.5609 -0.3202 +56632TIP3 H279960 4.753 8.230 11.768 0.7622 0.7290 -0.6427 +56633TIP3 OH279961 3.126 2.898 13.075 -0.1558 -0.3166 0.0039 +56633TIP3 H179962 3.205 2.850 13.097 0.9290 -0.3014 -3.2993 +56633TIP3 H279963 3.072 2.835 13.026 -0.8335 0.4864 -0.3178 +56634TIP3 OH279964 5.357 9.804 11.548 0.1794 -0.1117 -0.5192 +56634TIP3 H179965 5.390 9.775 11.634 0.2660 0.8057 -0.2325 +56634TIP3 H279966 5.402 9.887 11.533 -1.2702 0.6786 -0.5773 +56635TIP3 OH279967 0.903 5.913 8.667 0.0276 -0.1142 0.0572 +56635TIP3 H179968 0.859 5.829 8.679 1.5341 -0.7116 1.9016 +56635TIP3 H279969 0.953 5.926 8.747 1.9690 1.2488 -1.2725 +56636TIP3 OH279970 10.722 6.106 14.902 -0.7216 0.0543 -0.2210 +56636TIP3 H179971 10.656 6.106 14.972 -0.4092 -0.3602 0.0800 +56636TIP3 H279972 10.787 6.041 14.930 0.0283 0.7469 -0.3104 +56637TIP3 OH279973 9.161 3.699 11.683 -0.3148 0.3004 -0.1450 +56637TIP3 H179974 9.092 3.757 11.715 0.5834 1.6309 -0.5813 +56637TIP3 H279975 9.170 3.634 11.753 -1.9347 0.1418 -0.0421 +56638TIP3 OH279976 11.169 8.237 7.369 0.3878 0.0162 -0.8844 +56638TIP3 H179977 11.183 8.267 7.279 1.0551 0.2017 -0.7242 +56638TIP3 H279978 11.075 8.252 7.385 0.3722 0.4752 -1.3681 +56639TIP3 OH279979 9.502 8.312 14.328 -0.0884 0.1756 -0.1675 +56639TIP3 H179980 9.541 8.228 14.303 0.5841 1.0387 -2.1857 +56639TIP3 H279981 9.421 8.316 14.279 -0.0110 0.8009 -0.2463 +56640TIP3 OH279982 7.711 1.481 8.750 -0.5669 -0.6930 0.1142 +56640TIP3 H179983 7.620 1.451 8.743 -0.8289 -0.8255 2.9642 +56640TIP3 H279984 7.708 1.555 8.811 1.1863 -0.4259 -0.0587 +56641TIP3 OH279985 1.082 0.446 8.344 0.2552 -0.2854 -0.5223 +56641TIP3 H179986 0.992 0.418 8.323 -0.6001 0.1163 2.2600 +56641TIP3 H279987 1.137 0.374 8.312 -1.3802 -2.2395 0.8032 +56642TIP3 OH279988 6.022 3.616 11.568 0.6232 -0.1091 0.5356 +56642TIP3 H179989 5.990 3.581 11.651 0.2691 -0.3389 0.3084 +56642TIP3 H279990 6.116 3.598 11.568 0.1806 -3.1144 -0.5187 +56643TIP3 OH279991 10.332 0.274 13.650 0.0496 0.2228 -0.3925 +56643TIP3 H179992 10.395 0.329 13.697 -0.2022 0.7745 -0.6837 +56643TIP3 H279993 10.381 0.238 13.577 0.7671 -1.5851 0.9084 +56644TIP3 OH279994 2.359 7.834 8.255 -0.3197 0.0560 1.2289 +56644TIP3 H179995 2.331 7.783 8.179 0.3739 -0.0660 1.0434 +56644TIP3 H279996 2.362 7.925 8.223 0.6775 -0.0828 0.8857 +56645TIP3 OH279997 11.318 2.980 12.112 0.0744 -0.6031 0.2963 +56645TIP3 H179998 11.385 3.009 12.051 1.4495 1.1044 2.5043 +56645TIP3 H279999 11.246 3.042 12.101 -0.1916 -1.0017 -0.3445 +56646TIP3 OH280000 3.699 4.627 9.282 -0.2011 0.2216 -0.3797 +56646TIP3 H180001 3.755 4.585 9.216 0.6078 -0.9426 0.9992 +56646TIP3 H280002 3.697 4.565 9.355 -0.2707 1.9056 1.1008 +56647TIP3 OH280003 3.750 7.259 14.857 0.3916 0.3487 0.5133 +56647TIP3 H180004 3.690 7.270 14.783 0.1621 0.4083 0.7073 +56647TIP3 H280005 3.783 7.169 14.848 0.1788 0.2721 0.4723 +56648TIP3 OH280006 0.370 9.566 7.822 0.1941 0.1055 -0.4436 +56648TIP3 H180007 0.364 9.608 7.736 1.2516 -2.1655 -1.7249 +56648TIP3 H280008 0.299 9.502 7.822 -1.1359 1.4916 1.2947 +56649TIP3 OH280009 10.838 7.980 11.269 -0.5681 -0.0059 0.3244 +56649TIP3 H180010 10.760 7.980 11.326 -0.3017 -0.6363 0.7051 +56649TIP3 H280011 10.903 8.031 11.317 -0.6247 0.2082 0.1750 +56650TIP3 OH280012 3.046 3.625 9.691 -0.4312 0.1551 -0.3766 +56650TIP3 H180013 3.042 3.675 9.773 1.5514 -0.2923 0.0430 +56650TIP3 H280014 3.033 3.534 9.717 -0.9605 0.1204 -0.7362 +56651TIP3 OH280015 10.649 8.072 12.172 0.6091 -0.6014 -0.4690 +56651TIP3 H180016 10.609 8.050 12.256 3.8914 1.3027 1.8317 +56651TIP3 H280017 10.576 8.097 12.116 -1.6695 -0.9807 2.1166 +56652TIP3 OH280018 3.262 6.943 13.812 0.0678 -0.2256 0.2103 +56652TIP3 H180019 3.336 6.883 13.822 0.4170 0.1124 -0.3203 +56652TIP3 H280020 3.286 7.020 13.865 -0.1282 -0.3205 0.4386 +56653TIP3 OH280021 10.687 8.456 12.897 -0.0036 0.2613 0.1612 +56653TIP3 H180022 10.630 8.404 12.953 -0.5194 0.9381 0.2754 +56653TIP3 H280023 10.636 8.533 12.874 0.8051 0.8081 0.1345 +56654TIP3 OH280024 11.054 10.098 9.965 0.2690 0.3261 0.3574 +56654TIP3 H180025 11.002 10.108 10.044 -2.0361 0.9004 -1.1327 +56654TIP3 H280026 11.034 10.176 9.913 -1.3645 -1.7826 -2.4240 +56655TIP3 OH280027 6.853 4.616 12.791 -0.5432 -0.5595 -0.2210 +56655TIP3 H180028 6.794 4.542 12.807 0.5284 -0.8210 3.3399 +56655TIP3 H280029 6.940 4.582 12.813 -0.1010 1.8773 2.3556 +56656TIP3 OH280030 5.264 7.489 13.846 0.1837 -0.0597 -0.2225 +56656TIP3 H180031 5.180 7.490 13.892 0.8297 -1.1021 1.0097 +56656TIP3 H280032 5.279 7.581 13.823 -0.2951 0.4682 1.4303 +56657TIP3 OH280033 9.907 3.219 11.666 0.6750 -0.0531 0.1493 +56657TIP3 H180034 9.912 3.287 11.599 -0.5551 0.3350 0.4099 +56657TIP3 H280035 9.814 3.217 11.690 0.6743 -1.8136 0.1683 +56658TIP3 OH280036 1.771 6.433 8.718 0.0376 0.3012 -0.0178 +56658TIP3 H180037 1.828 6.370 8.762 -0.4414 -0.6060 -0.6626 +56658TIP3 H280038 1.788 6.516 8.763 0.3857 -0.3594 1.1210 +56659TIP3 OH280039 9.347 2.106 12.261 -0.1068 -0.0815 0.8904 +56659TIP3 H180040 9.432 2.076 12.290 0.1069 0.1800 0.5446 +56659TIP3 H280041 9.309 2.150 12.337 0.8206 1.4001 0.5470 +56660TIP3 OH280042 0.640 4.104 8.507 0.4067 0.5597 -0.2030 +56660TIP3 H180043 0.622 4.198 8.499 1.6541 0.6461 -2.8007 +56660TIP3 H280044 0.613 4.067 8.423 0.4635 -1.3437 0.5623 +56661TIP3 OH280045 8.530 6.391 14.127 0.1613 -0.3033 -0.5117 +56661TIP3 H180046 8.579 6.357 14.052 0.5469 -0.6285 -0.1203 +56661TIP3 H280047 8.445 6.416 14.091 0.6824 0.4464 -1.2320 +56662TIP3 OH280048 6.461 1.475 10.228 0.0395 0.7585 -0.2430 +56662TIP3 H180049 6.481 1.420 10.304 -1.2580 -0.5852 -0.8093 +56662TIP3 H280050 6.365 1.479 10.227 0.0405 0.8745 -1.7043 +56663TIP3 OH280051 7.514 1.421 12.339 0.5548 0.4961 0.3181 +56663TIP3 H180052 7.533 1.510 12.309 -0.7218 0.8386 0.4620 +56663TIP3 H280053 7.591 1.371 12.314 2.2670 2.0498 2.1434 +56664TIP3 OH280054 9.864 5.484 9.672 0.1621 -0.1410 0.1258 +56664TIP3 H180055 9.881 5.449 9.760 -0.9979 0.6079 0.6884 +56664TIP3 H280056 9.849 5.407 9.618 -0.9582 -0.5992 1.0284 +56665TIP3 OH280057 10.027 8.128 13.206 1.3119 -0.0405 0.6736 +56665TIP3 H180058 10.003 8.165 13.291 -1.5014 1.1826 -0.5143 +56665TIP3 H280059 10.086 8.193 13.168 1.4243 0.1160 1.1019 +56666TIP3 OH280060 8.857 2.117 12.535 -0.2795 0.0796 0.0624 +56666TIP3 H180061 8.894 2.030 12.524 1.0887 0.9175 -2.7944 +56666TIP3 H280062 8.764 2.102 12.550 0.2430 -1.8878 1.7687 +56667TIP3 OH280063 0.226 3.600 11.521 0.8914 -0.1522 0.0737 +56667TIP3 H180064 0.172 3.676 11.539 -1.1556 -2.2040 3.8179 +56667TIP3 H280065 0.194 3.566 11.437 -1.4331 0.5220 0.6229 +56668TIP3 OH280066 1.554 3.445 13.186 0.0767 0.0307 -0.0574 +56668TIP3 H180067 1.650 3.437 13.178 0.0210 -0.4121 -0.3565 +56668TIP3 H280068 1.541 3.488 13.270 0.5475 0.2951 -0.1117 +56669TIP3 OH280069 6.391 9.207 11.106 0.6610 -0.1828 -0.0264 +56669TIP3 H180070 6.375 9.113 11.101 -0.7387 0.0836 -2.2579 +56669TIP3 H280071 6.477 9.215 11.148 0.7822 -2.4308 0.2687 +56670TIP3 OH280072 10.752 1.237 7.378 0.1522 0.0588 0.2238 +56670TIP3 H180073 10.843 1.212 7.396 -0.1764 -1.5391 -0.2202 +56670TIP3 H280074 10.743 1.228 7.283 -0.5388 -0.0441 0.2940 +56671TIP3 OH280075 2.219 5.723 9.325 -0.5382 0.3149 0.0552 +56671TIP3 H180076 2.301 5.755 9.286 -0.7634 -0.3025 -0.9592 +56671TIP3 H280077 2.150 5.757 9.268 -0.7998 -1.7024 -0.9137 +56672TIP3 OH280078 10.135 10.361 14.225 0.0089 -0.1803 0.0477 +56672TIP3 H180079 10.126 10.273 14.262 -2.1047 -0.2966 -0.6172 +56672TIP3 H280080 10.202 10.352 14.158 0.3442 -1.0987 0.4800 +56673TIP3 OH280081 4.723 2.510 10.776 -0.1606 -0.4523 -0.8679 +56673TIP3 H180082 4.762 2.475 10.696 0.0477 -1.3961 -0.3674 +56673TIP3 H280083 4.759 2.599 10.783 1.6944 -1.1758 -0.5831 +56674TIP3 OH280084 7.798 7.743 14.775 -0.1371 0.0049 0.0791 +56674TIP3 H180085 7.751 7.813 14.821 -0.7726 0.5322 -1.2936 +56674TIP3 H280086 7.808 7.776 14.686 2.4563 -0.2983 0.1810 +56675TIP3 OH280087 5.374 5.101 11.615 0.4652 -0.0680 -0.0069 +56675TIP3 H180088 5.409 5.013 11.607 1.2332 0.2111 0.2012 +56675TIP3 H280089 5.408 5.133 11.699 -1.9887 -0.5257 1.2821 +56676TIP3 OH280090 8.603 8.393 15.664 -0.1182 0.1883 0.1034 +56676TIP3 H180091 8.590 8.467 15.724 -1.0340 -1.3484 1.9350 +56676TIP3 H280092 8.687 8.356 15.691 -0.1439 -0.0261 -0.1131 +56677TIP3 OH280093 3.577 7.900 11.197 0.2687 -0.1570 -0.2112 +56677TIP3 H180094 3.511 7.855 11.249 -0.2082 0.6527 -0.0959 +56677TIP3 H280095 3.625 7.830 11.154 0.7723 -0.8773 1.4127 +56678TIP3 OH280096 4.996 10.802 12.578 -0.1520 -0.3031 -0.4624 +56678TIP3 H180097 5.074 10.821 12.631 -0.1882 -0.0992 -0.4824 +56678TIP3 H280098 5.032 10.781 12.491 0.0458 -2.3829 0.0608 +56679TIP3 OH280099 7.062 7.211 12.436 0.0034 0.1939 -0.1053 +56679TIP3 H180100 7.053 7.281 12.371 -1.4473 -1.2347 -1.5557 +56679TIP3 H280101 7.157 7.202 12.448 0.3140 0.7044 -1.8345 +56680TIP3 OH280102 1.445 2.017 10.839 0.0141 0.7528 0.4761 +56680TIP3 H180103 1.448 1.992 10.931 -0.0288 0.4327 0.3904 +56680TIP3 H280104 1.503 1.956 10.795 0.1390 0.9911 0.3099 +56681TIP3 OH280105 4.891 5.013 13.338 -0.4440 -0.1650 -0.0075 +56681TIP3 H180106 4.902 5.104 13.364 1.9849 -0.1582 -0.8317 +56681TIP3 H280107 4.796 5.000 13.335 -0.9495 2.8915 -1.7430 +56682TIP3 OH280108 4.486 7.686 14.131 0.1499 0.1760 0.3028 +56682TIP3 H180109 4.459 7.696 14.040 -0.3442 0.1361 0.4440 +56682TIP3 H280110 4.545 7.760 14.146 -0.9107 1.0403 0.3683 +56683TIP3 OH280111 2.256 3.854 13.595 0.2658 -0.0964 -0.5561 +56683TIP3 H180112 2.191 3.812 13.538 -2.0536 2.3151 0.1419 +56683TIP3 H280113 2.232 3.827 13.683 -1.7947 3.0266 0.0004 +56684TIP3 OH280114 3.509 10.024 13.430 -0.5720 -0.0214 0.6064 +56684TIP3 H180115 3.542 9.949 13.480 0.8632 0.4321 0.4087 +56684TIP3 H280116 3.550 10.100 13.472 0.7834 0.3711 -1.2604 +56685TIP3 OH280117 3.490 10.981 9.181 0.0768 0.1684 -0.2345 +56685TIP3 H180118 3.526 11.034 9.253 2.7071 0.7571 -1.8637 +56685TIP3 H280119 3.529 10.895 9.193 0.3901 0.2217 -0.8477 +56686TIP3 OH280120 9.130 4.182 10.740 -0.0907 -0.0880 0.4034 +56686TIP3 H180121 9.045 4.137 10.739 0.2549 -0.7414 -0.4104 +56686TIP3 H280122 9.193 4.113 10.758 0.5348 -0.1120 -1.6795 +56687TIP3 OH280123 5.990 1.472 9.665 -0.5895 -0.2655 -0.0430 +56687TIP3 H180124 6.063 1.414 9.688 -1.6848 -1.6343 0.1520 +56687TIP3 H280125 6.015 1.558 9.700 1.5071 -0.3591 -1.1694 +56688TIP3 OH280126 4.516 1.523 9.280 0.2027 0.1521 0.1838 +56688TIP3 H180127 4.438 1.485 9.241 -0.7338 1.3783 0.7993 +56688TIP3 H280128 4.484 1.571 9.357 1.5537 0.6926 0.4430 +56689TIP3 OH280129 2.561 9.696 12.989 0.5189 0.3608 -0.2820 +56689TIP3 H180130 2.469 9.669 12.993 0.6830 -1.1598 -3.4287 +56689TIP3 H280131 2.570 9.738 12.904 2.5124 1.6220 0.4715 +56690TIP3 OH280132 1.221 9.087 8.588 -0.1439 0.5784 0.1429 +56690TIP3 H180133 1.166 9.009 8.576 0.9077 -0.1311 -0.2352 +56690TIP3 H280134 1.194 9.122 8.672 -1.7363 0.7256 -0.4033 +56691TIP3 OH280135 4.229 5.618 13.723 -0.1633 -0.3943 0.2801 +56691TIP3 H180136 4.167 5.546 13.724 0.4389 -0.9285 0.2127 +56691TIP3 H280137 4.315 5.576 13.732 0.5952 -0.1232 -3.6646 +56692TIP3 OH280138 1.450 3.218 11.642 -0.1944 -0.0703 -0.1378 +56692TIP3 H180139 1.401 3.195 11.721 0.6441 -0.0791 0.3989 +56692TIP3 H280140 1.503 3.141 11.624 -1.1235 -0.4508 -1.3126 +56693TIP3 OH280141 10.097 0.759 13.579 0.2404 -0.1839 -0.3954 +56693TIP3 H180142 10.163 0.702 13.620 -0.4790 -0.4094 0.4704 +56693TIP3 H280143 10.024 0.759 13.640 -1.3015 -1.3249 -2.1384 +56694TIP3 OH280144 0.454 1.653 13.628 -0.5537 -0.2590 0.8468 +56694TIP3 H180145 0.445 1.671 13.535 -0.1100 -0.0858 0.8341 +56694TIP3 H280146 0.407 1.570 13.641 -0.2240 -0.5253 0.3789 +56695TIP3 OH280147 2.720 1.563 13.856 -0.1153 0.3528 -0.7531 +56695TIP3 H180148 2.795 1.615 13.884 -0.5513 1.0550 -0.8613 +56695TIP3 H280149 2.751 1.472 13.857 0.1555 0.4426 1.0850 +56696TIP3 OH280150 7.535 9.632 9.166 -0.2911 0.5518 0.3676 +56696TIP3 H180151 7.495 9.709 9.127 1.1505 1.8420 1.3199 +56696TIP3 H280152 7.614 9.617 9.115 -1.7253 -1.8596 -1.3834 +56697TIP3 OH280153 5.437 6.172 13.231 0.3460 -0.9481 0.4772 +56697TIP3 H180154 5.504 6.108 13.257 2.3579 0.2475 -1.4780 +56697TIP3 H280155 5.437 6.236 13.302 0.2981 -1.6407 1.1238 +56698TIP3 OH280156 6.094 8.943 8.089 -0.1668 -0.0844 0.0012 +56698TIP3 H180157 6.155 8.978 8.025 0.9998 -0.0943 1.0529 +56698TIP3 H280158 6.007 8.964 8.055 0.4135 -0.0378 -1.5206 +56699TIP3 OH280159 6.586 9.425 10.895 -0.2465 -0.6119 0.0875 +56699TIP3 H180160 6.551 9.426 10.984 0.6901 1.3590 0.4809 +56699TIP3 H280161 6.680 9.413 10.907 -0.1775 -0.8578 -0.6718 +56700TIP3 OH280162 10.825 5.418 14.678 -0.2856 0.1636 0.2208 +56700TIP3 H180163 10.732 5.418 14.655 -0.6590 -1.6613 1.5242 +56700TIP3 H280164 10.866 5.364 14.611 -0.1671 0.8444 -0.2672 +56701TIP3 OH280165 1.119 6.322 9.431 -0.1286 0.4500 0.3913 +56701TIP3 H180166 1.175 6.306 9.508 0.0761 1.3263 0.4383 +56701TIP3 H280167 1.127 6.416 9.416 3.7722 -0.2237 -3.6755 +56702TIP3 OH280168 1.395 8.386 10.548 -0.3362 0.2360 0.2388 +56702TIP3 H180169 1.443 8.352 10.473 -1.7101 -0.3429 -0.4161 +56702TIP3 H280170 1.419 8.479 10.552 1.4417 -0.2097 0.4534 +56703TIP3 OH280171 3.413 4.734 12.149 -0.3110 0.5997 0.3275 +56703TIP3 H180172 3.496 4.739 12.198 0.1141 -2.3166 0.1040 +56703TIP3 H280173 3.440 4.714 12.059 -1.2131 -0.1994 0.2134 +56704TIP3 OH280174 10.983 11.413 10.759 0.2271 0.3411 -0.0798 +56704TIP3 H180175 11.065 11.425 10.712 0.3207 -1.5238 -0.4734 +56704TIP3 H280176 10.945 11.334 10.721 -1.6477 1.0319 0.2552 +56705TIP3 OH280177 1.003 2.520 13.574 0.8228 0.3859 -0.0049 +56705TIP3 H180178 1.097 2.506 13.562 0.4877 -1.3233 -0.9459 +56705TIP3 H280179 0.962 2.442 13.538 -1.0099 1.3718 -0.1959 +56706TIP3 OH280180 6.145 0.684 14.403 0.5454 0.1673 0.7060 +56706TIP3 H180181 6.203 0.726 14.339 -2.6282 -0.2022 -2.8007 +56706TIP3 H280182 6.192 0.606 14.432 2.0747 0.2131 -1.4466 +56707TIP3 OH280183 5.023 9.679 12.668 -0.7416 0.2935 -0.3057 +56707TIP3 H180184 4.939 9.639 12.691 -0.7131 1.1919 1.5569 +56707TIP3 H280185 5.020 9.767 12.708 0.5528 0.8447 -1.3363 +56708TIP3 OH280186 0.168 10.864 13.571 0.1171 -0.1844 -0.5127 +56708TIP3 H180187 0.229 10.871 13.497 2.9624 1.3810 1.8062 +56708TIP3 H280188 0.113 10.942 13.565 1.4801 0.8289 -0.0612 +56709TIP3 OH280189 5.652 6.607 10.280 0.1749 -0.2244 0.2742 +56709TIP3 H180190 5.694 6.521 10.278 1.6863 0.4808 -1.5494 +56709TIP3 H280191 5.575 6.597 10.223 0.8525 -0.1578 -0.6696 +56710TIP3 OH280192 10.452 2.074 10.423 0.3792 -0.1782 0.7223 +56710TIP3 H180193 10.465 1.983 10.395 -2.2653 -0.9098 1.5524 +56710TIP3 H280194 10.413 2.066 10.510 1.9170 1.8665 1.6874 +56711TIP3 OH280195 8.095 1.405 13.813 -0.2194 -0.6585 -0.3081 +56711TIP3 H180196 8.025 1.351 13.850 -0.1826 -1.4156 -1.2901 +56711TIP3 H280197 8.136 1.349 13.748 1.4375 -0.2956 0.3692 +56712TIP3 OH280198 2.109 8.624 15.180 0.2604 0.3249 0.2574 +56712TIP3 H180199 2.109 8.719 15.166 0.8383 0.5614 1.6904 +56712TIP3 H280200 2.024 8.606 15.221 0.7585 0.4769 1.3940 +56713TIP3 OH280201 5.618 2.151 10.782 -0.9161 0.3610 -0.1026 +56713TIP3 H180202 5.629 2.172 10.689 -3.0390 -0.0835 -0.5038 +56713TIP3 H280203 5.704 2.118 10.809 0.2943 2.2071 -1.4035 +56714TIP3 OH280204 5.344 6.306 13.808 -0.5988 -0.3003 0.1179 +56714TIP3 H180205 5.374 6.376 13.750 -1.8334 -1.3723 -1.9326 +56714TIP3 H280206 5.407 6.235 13.795 -1.3837 -0.8788 -0.6925 +56715TIP3 OH280207 2.526 2.142 10.419 -0.2282 0.2665 0.0197 +56715TIP3 H180208 2.482 2.210 10.367 -0.0678 0.9775 0.7862 +56715TIP3 H280209 2.456 2.080 10.441 0.0644 -1.2419 -2.8023 +56716TIP3 OH280210 2.063 1.675 11.388 -0.0859 0.0375 0.0318 +56716TIP3 H180211 2.142 1.625 11.403 0.0410 -0.5634 -2.3346 +56716TIP3 H280212 2.016 1.627 11.320 -1.0955 1.8891 -0.6463 +56717TIP3 OH280213 0.757 6.078 9.899 0.6275 -0.0578 0.3471 +56717TIP3 H180214 0.781 6.149 9.840 0.3341 -0.4793 -0.2924 +56717TIP3 H280215 0.669 6.101 9.930 0.5038 -0.1744 0.0853 +56718TIP3 OH280216 3.470 2.996 8.773 -0.1188 -0.3135 -0.1510 +56718TIP3 H180217 3.391 2.963 8.732 -1.9129 2.8911 0.4529 +56718TIP3 H280218 3.458 2.979 8.866 -0.8151 1.3815 0.1035 +56719TIP3 OH280219 0.119 10.432 10.535 -0.0953 0.2718 -0.2192 +56719TIP3 H180220 0.138 10.456 10.626 -0.0967 1.5748 -0.5427 +56719TIP3 H280221 0.154 10.505 10.483 2.3874 -1.6772 -1.5056 +56720TIP3 OH280222 3.139 8.560 11.205 -0.1964 -0.4349 0.0776 +56720TIP3 H180223 3.067 8.588 11.148 -1.6695 -2.5621 0.7660 +56720TIP3 H280224 3.182 8.490 11.157 0.3187 -0.3580 0.4199 +56721TIP3 OH280225 9.476 10.567 14.605 0.3022 -0.5929 0.3391 +56721TIP3 H180226 9.471 10.650 14.654 -1.6848 -0.8897 0.7040 +56721TIP3 H280227 9.567 10.539 14.617 0.5043 0.5363 1.9044 +56722TIP3 OH280228 6.232 9.853 14.726 -0.0788 0.5546 -0.1370 +56722TIP3 H180229 6.269 9.766 14.710 1.3897 1.0180 0.5012 +56722TIP3 H280230 6.142 9.847 14.695 0.4417 -0.7352 -1.5511 +56723TIP3 OH280231 4.906 6.260 14.946 0.4005 0.7216 0.2069 +56723TIP3 H180232 4.975 6.288 15.004 0.4740 -0.3073 0.6454 +56723TIP3 H280233 4.836 6.231 15.004 -0.1051 1.0467 -0.2277 +56724TIP3 OH280234 1.014 10.427 11.045 0.2544 -0.1046 -0.8974 +56724TIP3 H180235 0.956 10.421 10.969 -0.3517 -3.4379 -0.3364 +56724TIP3 H280236 0.961 10.470 11.112 0.3587 1.6938 -1.8973 +56725TIP3 OH280237 8.119 7.007 13.934 -0.7666 -0.3105 0.1611 +56725TIP3 H180238 8.077 6.930 13.973 -0.1657 -0.4531 0.5490 +56725TIP3 H280239 8.047 7.059 13.899 -1.1770 -1.0691 -0.1415 +56726TIP3 OH280240 0.853 7.837 12.787 -0.3680 -0.1300 -0.1691 +56726TIP3 H180241 0.888 7.889 12.714 0.6167 1.4142 1.3202 +56726TIP3 H280242 0.885 7.749 12.771 0.4496 0.3341 -1.2249 +56727TIP3 OH280243 4.328 0.286 8.616 -0.0420 0.2842 -0.2195 +56727TIP3 H180244 4.279 0.368 8.628 0.2158 0.2462 1.1261 +56727TIP3 H280245 4.290 0.248 8.536 -2.5012 0.0785 0.9562 +56728TIP3 OH280246 0.736 6.233 14.432 0.3250 -0.5706 -0.3953 +56728TIP3 H180247 0.718 6.214 14.524 -0.5409 0.9638 -0.2039 +56728TIP3 H280248 0.711 6.325 14.421 0.3009 -0.7453 -2.1907 +56729TIP3 OH280249 4.856 1.573 8.523 0.2127 -0.7853 -0.5101 +56729TIP3 H180250 4.843 1.666 8.543 -0.4761 -1.0459 0.2873 +56729TIP3 H280251 4.950 1.566 8.502 0.7641 -0.2914 1.6219 +56730TIP3 OH280252 5.030 9.211 10.040 0.4719 -0.0493 -0.1675 +56730TIP3 H180253 4.976 9.219 10.119 -2.5958 2.9408 -2.3141 +56730TIP3 H280254 5.091 9.284 10.046 1.4808 -0.8871 0.1888 +56731TIP3 OH280255 6.570 11.522 9.211 -0.0450 -0.3140 -0.1693 +56731TIP3 H180256 6.491 11.570 9.238 -0.1601 -0.8165 0.4050 +56731TIP3 H280257 6.614 11.581 9.149 -1.8945 -0.8180 -2.0989 +56732TIP3 OH280258 1.121 3.710 7.785 0.4727 -0.0757 -0.2570 +56732TIP3 H180259 1.211 3.718 7.816 0.0801 -1.3285 1.3194 +56732TIP3 H280260 1.121 3.631 7.731 0.0990 -0.7054 0.6510 +56733TIP3 OH280261 4.225 11.559 14.333 0.0861 0.3058 0.1789 +56733TIP3 H180262 4.162 11.561 14.261 1.0972 -1.6075 -0.8433 +56733TIP3 H280263 4.183 11.506 14.401 0.5249 -0.9341 -0.4846 +56734TIP3 OH280264 7.008 4.844 11.676 -1.1266 0.2716 -0.3513 +56734TIP3 H180265 6.926 4.882 11.710 -1.2521 -1.7214 1.8335 +56734TIP3 H280266 6.990 4.828 11.583 -2.9270 0.6063 -0.1025 +56735TIP3 OH280267 7.818 10.809 14.604 -0.7622 0.2744 0.0591 +56735TIP3 H180268 7.833 10.783 14.695 -2.3808 -0.4578 0.1554 +56735TIP3 H280269 7.737 10.859 14.606 -1.7877 -1.2359 -1.1745 +56736TIP3 OH280270 6.077 7.748 7.834 -0.1554 -0.2098 0.0557 +56736TIP3 H180271 6.123 7.686 7.777 -0.4641 -0.5897 0.2152 +56736TIP3 H280272 5.999 7.773 7.785 -0.9254 -1.2772 0.6858 +56737TIP3 OH280273 10.280 8.457 13.980 -0.7035 -0.2140 0.2993 +56737TIP3 H180274 10.229 8.383 13.949 -1.2132 0.0573 0.4823 +56737TIP3 H280275 10.216 8.516 14.019 -0.1267 -0.3725 1.5361 +56738TIP3 OH280276 4.039 7.364 9.750 -0.8266 0.2817 0.0259 +56738TIP3 H180277 3.946 7.368 9.727 -0.5593 2.9679 -1.0008 +56738TIP3 H280278 4.076 7.442 9.708 2.3244 -1.8047 -1.4174 +56739TIP3 OH280279 8.028 0.734 12.052 -0.1971 -0.2354 -0.1768 +56739TIP3 H180280 8.046 0.798 11.983 0.0333 -0.5878 -0.4420 +56739TIP3 H280281 7.933 0.738 12.063 -0.1318 0.5709 0.2169 +56740TIP3 OH280282 8.008 6.728 10.961 0.5224 -0.0256 0.3240 +56740TIP3 H180283 8.001 6.656 10.899 -2.7521 0.8470 -0.5559 +56740TIP3 H280284 7.955 6.701 11.036 -1.8695 1.7902 -0.5538 +56741TIP3 OH280285 7.944 10.835 11.984 -0.7897 -0.6288 -0.0457 +56741TIP3 H180286 8.024 10.804 11.941 -1.0301 -1.4676 0.1066 +56741TIP3 H280287 7.879 10.839 11.913 -0.5792 0.2284 -0.2070 +56742TIP3 OH280288 11.200 4.323 13.346 -0.2636 -0.1422 0.0548 +56742TIP3 H180289 11.189 4.322 13.441 -1.1902 -0.5800 -0.0447 +56742TIP3 H280290 11.291 4.350 13.333 -0.6695 1.8315 1.0055 +56743TIP3 OH280291 5.179 1.931 9.689 0.3323 0.6117 -0.2392 +56743TIP3 H180292 5.099 1.908 9.737 0.7699 -1.5097 -0.4207 +56743TIP3 H280293 5.159 2.015 9.648 -1.4110 0.6469 0.5701 +56744TIP3 OH280294 10.224 2.195 12.566 0.1015 0.8363 0.0107 +56744TIP3 H180295 10.213 2.110 12.522 0.7293 0.3819 0.6958 +56744TIP3 H280296 10.244 2.256 12.495 2.0370 -0.0601 -0.3088 +56745TIP3 OH280297 3.725 9.248 12.180 -0.6827 -0.5793 -0.2931 +56745TIP3 H180298 3.651 9.190 12.200 0.6557 -1.8389 1.2584 +56745TIP3 H280299 3.748 9.286 12.264 0.4451 -0.1973 -0.7627 +56746TIP3 OH280300 7.460 8.696 10.062 -0.3173 -0.2653 0.2121 +56746TIP3 H180301 7.387 8.676 10.119 -1.9303 0.9622 -1.3121 +56746TIP3 H280302 7.495 8.610 10.036 -0.3352 -0.8425 1.9746 +56747TIP3 OH280303 10.786 3.704 9.023 0.3746 -0.2593 -0.3455 +56747TIP3 H180304 10.811 3.718 9.115 -1.8384 -2.7885 0.7604 +56747TIP3 H280305 10.845 3.636 8.992 1.7817 1.2739 -1.2124 +56748TIP3 OH280306 1.507 11.190 12.011 -0.0876 -0.1546 -0.4723 +56748TIP3 H180307 1.589 11.151 12.040 -0.5982 -1.3714 -0.6106 +56748TIP3 H280308 1.492 11.262 12.072 0.0647 -1.1853 0.8246 +56749TIP3 OH280309 6.755 0.182 11.295 -0.0272 0.1041 0.0645 +56749TIP3 H180310 6.671 0.218 11.267 0.2461 -0.2216 -1.2719 +56749TIP3 H280311 6.735 0.093 11.324 -0.0972 -0.1136 -0.6347 +56750TIP3 OH280312 3.065 8.603 15.036 0.3286 -0.2941 -0.3581 +56750TIP3 H180313 2.977 8.591 15.001 0.2641 -1.1480 0.0724 +56750TIP3 H280314 3.094 8.515 15.060 1.4623 -0.0839 -0.8733 +56751TIP3 OH280315 2.007 2.523 7.969 0.3351 -0.3996 0.0806 +56751TIP3 H180316 2.063 2.517 8.046 -1.7565 -1.7633 1.6116 +56751TIP3 H280317 1.971 2.435 7.959 0.0914 -0.1065 -2.1414 +56752TIP3 OH280318 3.292 1.728 8.252 0.2951 -0.3542 -0.0973 +56752TIP3 H180319 3.349 1.779 8.309 0.8155 0.3537 -1.2021 +56752TIP3 H280320 3.328 1.742 8.164 -2.0216 0.7469 -0.9452 +56753TIP3 OH280321 5.778 9.280 14.032 0.3293 -0.2968 0.1072 +56753TIP3 H180322 5.768 9.343 13.961 -1.4711 0.5055 1.0073 +56753TIP3 H280323 5.868 9.293 14.063 -0.1142 2.2233 0.5712 +56754TIP3 OH280324 4.130 9.549 15.032 0.4722 -0.1389 0.1449 +56754TIP3 H180325 4.110 9.522 15.122 1.1153 -2.5870 -0.3754 +56754TIP3 H280326 4.170 9.636 15.042 -0.8263 0.3207 2.0629 +56755TIP3 OH280327 0.896 5.091 9.274 -0.4443 -0.1505 -0.1095 +56755TIP3 H180328 0.920 5.105 9.366 -0.2853 -0.6160 -0.0789 +56755TIP3 H280329 0.979 5.099 9.227 -0.0931 -2.3106 0.0527 +56756TIP3 OH280330 11.434 7.891 13.244 -0.1633 0.4081 -0.5691 +56756TIP3 H180331 11.472 7.977 13.261 0.1533 0.2220 -0.3073 +56756TIP3 H280332 11.376 7.904 13.169 1.7861 0.3560 -2.1800 +56757TIP3 OH280333 7.960 9.715 15.054 -0.2045 0.5570 -0.3088 +56757TIP3 H180334 7.876 9.685 15.088 -0.3451 0.8119 -0.4321 +56757TIP3 H280335 7.978 9.797 15.100 -0.4609 0.9763 -0.9359 +56758TIP3 OH280336 8.216 5.906 11.503 0.3040 0.1099 0.3378 +56758TIP3 H180337 8.217 5.882 11.595 -0.2992 2.3966 1.0134 +56758TIP3 H280338 8.306 5.894 11.474 0.7742 0.5105 1.5742 +56759TIP3 OH280339 6.127 9.430 9.490 0.2465 -0.6296 0.6705 +56759TIP3 H180340 6.082 9.424 9.574 0.7046 -0.2383 0.9419 +56759TIP3 H280341 6.110 9.345 9.448 0.7560 -1.1621 1.5254 +56760TIP3 OH280342 2.621 1.634 14.924 0.0314 -0.0590 0.4300 +56760TIP3 H180343 2.602 1.721 14.960 -0.4732 0.2938 -0.6545 +56760TIP3 H280344 2.539 1.586 14.935 0.4687 -0.6040 1.5283 +56761TIP3 OH280345 4.653 10.613 15.095 -0.4206 0.1202 -0.0741 +56761TIP3 H180346 4.656 10.701 15.058 -1.6463 -0.0143 -0.5622 +56761TIP3 H280347 4.643 10.626 15.189 1.5361 0.4688 0.1282 +56762TIP3 OH280348 7.353 6.358 10.597 0.2668 -0.0906 -0.2407 +56762TIP3 H180349 7.335 6.399 10.512 1.3363 -0.7911 -0.8257 +56762TIP3 H280350 7.380 6.268 10.575 -0.5932 -0.6528 0.9180 +56763TIP3 OH280351 5.074 7.817 13.495 -0.1704 -0.4899 0.4553 +56763TIP3 H180352 5.165 7.792 13.509 0.8978 2.7782 0.1524 +56763TIP3 H280353 5.056 7.796 13.404 -0.4819 -3.0009 1.0163 +56764TIP3 OH280354 10.685 11.495 9.502 0.0609 -0.3310 -0.2469 +56764TIP3 H180355 10.759 11.533 9.455 -0.8441 0.1075 -1.3565 +56764TIP3 H280356 10.681 11.543 9.584 0.9440 -0.2942 -0.2198 +56765TIP3 OH280357 2.113 0.307 14.005 0.5992 0.1623 0.2069 +56765TIP3 H180358 2.181 0.255 14.050 0.1282 -0.8684 -0.2319 +56765TIP3 H280359 2.045 0.319 14.071 -0.7255 -2.5418 -0.5377 +56766TIP3 OH280360 7.025 8.579 15.798 -0.1410 -0.7114 0.8310 +56766TIP3 H180361 7.094 8.553 15.737 -1.0399 -1.5055 0.1171 +56766TIP3 H280362 6.988 8.659 15.760 -0.0140 -0.6330 0.8749 +56767TIP3 OH280363 6.956 9.551 12.103 -0.3291 0.3329 0.1542 +56767TIP3 H180364 6.956 9.484 12.035 0.2421 1.0842 -0.6009 +56767TIP3 H280365 6.911 9.626 12.063 0.6480 1.0316 0.3281 +56768TIP3 OH280366 5.025 3.982 14.794 -0.1075 -0.3717 -0.2657 +56768TIP3 H180367 5.028 4.049 14.726 1.0430 0.9986 1.0443 +56768TIP3 H280368 5.109 3.990 14.839 -0.6241 -1.5745 0.9858 +56769TIP3 OH280369 9.928 9.116 10.356 0.1533 0.1559 0.2546 +56769TIP3 H180370 9.924 9.211 10.346 1.1785 0.1820 0.0078 +56769TIP3 H280371 10.011 9.091 10.316 0.6664 -0.6462 1.7272 +56770TIP3 OH280372 2.715 5.435 10.357 -0.5087 0.1419 0.1331 +56770TIP3 H180373 2.740 5.368 10.421 -0.8853 0.0097 0.1457 +56770TIP3 H280374 2.796 5.480 10.337 -0.6271 1.2880 1.9469 +56771TIP3 OH280375 10.369 1.255 9.422 0.1348 -0.1680 0.0543 +56771TIP3 H180376 10.332 1.182 9.373 -0.8713 -0.6231 1.4500 +56771TIP3 H280377 10.361 1.330 9.362 -1.8525 -0.5326 -0.2005 +56772TIP3 OH280378 0.589 7.661 12.862 0.0488 0.0209 0.1862 +56772TIP3 H180379 0.684 7.664 12.873 -0.1633 0.4711 2.2379 +56772TIP3 H280380 0.571 7.724 12.792 1.0476 2.0719 1.6727 +56773TIP3 OH280381 0.788 10.361 9.979 -0.2353 0.5545 0.3260 +56773TIP3 H180382 0.719 10.301 9.952 -0.2757 -0.1776 1.9660 +56773TIP3 H280383 0.793 10.425 9.907 -1.6543 -0.1594 -0.4558 +56774TIP3 OH280384 4.170 8.215 13.455 -0.3279 -0.0220 -0.1452 +56774TIP3 H180385 4.089 8.265 13.463 -1.0718 -1.3616 1.2901 +56774TIP3 H280386 4.185 8.210 13.360 -0.9822 1.6668 -0.3730 +56775TIP3 OH280387 5.926 5.298 11.437 0.0066 -0.1474 0.0838 +56775TIP3 H180388 5.979 5.222 11.463 0.7560 0.0397 -0.8235 +56775TIP3 H280389 5.972 5.373 11.474 1.9363 0.2706 -2.8265 +56776TIP3 OH280390 3.088 0.485 13.205 0.0419 0.6888 0.1517 +56776TIP3 H180391 3.036 0.504 13.127 -0.1825 -1.2968 -0.2296 +56776TIP3 H280392 3.168 0.537 13.193 -0.4294 1.2182 -0.8709 +56777TIP3 OH280393 6.123 5.305 9.026 0.4642 -0.1550 0.1422 +56777TIP3 H180394 6.098 5.351 8.946 -1.2655 0.6379 1.0680 +56777TIP3 H280395 6.052 5.242 9.039 0.8377 -0.4175 0.9320 +56778TIP3 OH280396 5.564 3.132 15.106 0.0964 0.2979 0.3053 +56778TIP3 H180397 5.610 3.113 15.024 -0.5823 -1.1037 0.2135 +56778TIP3 H280398 5.632 3.168 15.163 0.9255 -0.1214 -0.3843 +56779TIP3 OH280399 3.379 10.695 8.309 -0.3361 0.0272 0.1447 +56779TIP3 H180400 3.290 10.729 8.299 -0.5613 -1.0818 -2.5686 +56779TIP3 H280401 3.424 10.723 8.229 1.6547 0.2016 1.2720 +56780TIP3 OH280402 7.314 5.520 11.861 0.1369 0.2348 -0.1349 +56780TIP3 H180403 7.232 5.565 11.882 0.5514 1.8210 -1.6813 +56780TIP3 H280404 7.289 5.428 11.855 -1.3810 0.5851 0.1434 +56781TIP3 OH280405 3.149 8.348 8.074 0.1812 -0.0094 -0.1587 +56781TIP3 H180406 3.084 8.290 8.112 -0.3237 0.8078 0.2640 +56781TIP3 H280407 3.158 8.319 7.984 0.2181 -0.9699 0.1432 +56782TIP3 OH280408 9.183 0.740 11.525 0.6054 -0.0419 0.1531 +56782TIP3 H180409 9.254 0.721 11.464 1.1968 -0.5784 0.9875 +56782TIP3 H280410 9.225 0.747 11.610 -0.5900 -2.9512 1.1116 +56783TIP3 OH280411 7.314 7.506 13.838 -0.2785 -0.8312 0.2368 +56783TIP3 H180412 7.251 7.436 13.854 0.1354 -0.7343 2.5751 +56783TIP3 H280413 7.397 7.461 13.822 -0.5379 -0.9103 -0.9591 +56784TIP3 OH280414 9.542 11.249 10.524 0.3511 -0.5372 0.3187 +56784TIP3 H180415 9.524 11.211 10.610 0.1742 -0.0116 0.5172 +56784TIP3 H280416 9.565 11.340 10.542 1.4826 -0.7248 -0.0879 +56785TIP3 OH280417 8.829 10.356 11.292 0.0793 0.0157 -0.0293 +56785TIP3 H180418 8.755 10.383 11.347 -0.0223 -0.5787 0.1278 +56785TIP3 H280419 8.861 10.438 11.254 -2.1280 0.0974 -1.9301 +56786TIP3 OH280420 11.361 5.757 9.006 -0.0738 -0.5735 -0.5815 +56786TIP3 H180421 11.390 5.831 8.953 0.3521 -2.0797 -2.5296 +56786TIP3 H280422 11.280 5.788 9.047 1.0334 1.5819 0.1523 +56787TIP3 OH280423 4.853 7.438 10.313 -0.0457 -0.0566 -0.1738 +56787TIP3 H180424 4.840 7.415 10.220 -1.5008 -0.0703 0.0075 +56787TIP3 H280425 4.869 7.532 10.313 -2.0150 0.3261 -0.3267 +56788TIP3 OH280426 7.963 6.933 8.686 0.0776 0.1301 -0.6580 +56788TIP3 H180427 7.869 6.922 8.700 -0.0679 0.4506 -1.3666 +56788TIP3 H280428 7.976 7.028 8.682 0.7480 0.1963 1.5048 +56789TIP3 OH280429 1.201 9.847 11.923 0.3108 -0.1736 0.5350 +56789TIP3 H180430 1.107 9.832 11.937 0.3851 -1.4164 -0.1877 +56789TIP3 H280431 1.207 9.879 11.833 0.2743 3.5020 1.6630 +56790TIP3 OH280432 8.238 5.357 10.519 -0.4003 0.0012 0.1483 +56790TIP3 H180433 8.223 5.450 10.533 -0.8799 0.0611 -0.7300 +56790TIP3 H280434 8.331 5.345 10.538 -0.1571 0.7999 -0.4835 +56791TIP3 OH280435 8.372 9.391 7.502 -0.7480 -0.6248 0.1861 +56791TIP3 H180436 8.337 9.339 7.430 1.3933 -1.4783 -0.2888 +56791TIP3 H280437 8.334 9.478 7.489 -2.3665 -1.3915 -0.4807 +56792TIP3 OH280438 2.984 7.351 14.337 -0.0407 -0.1480 -0.0571 +56792TIP3 H180439 2.936 7.340 14.255 1.9172 -2.7075 -1.0023 +56792TIP3 H280440 3.074 7.327 14.316 1.0219 1.2769 2.3807 +56793TIP3 OH280441 6.545 3.254 14.305 0.3066 -0.0104 0.0397 +56793TIP3 H180442 6.458 3.292 14.317 0.1053 0.4183 -2.3664 +56793TIP3 H280443 6.590 3.269 14.389 -0.7293 3.0018 0.1499 +56794TIP3 OH280444 8.423 0.117 14.066 -0.4678 -0.0484 -0.7513 +56794TIP3 H180445 8.478 0.195 14.060 -0.2620 -0.0124 1.0844 +56794TIP3 H280446 8.482 0.045 14.042 0.0358 0.1268 -0.0708 +56795TIP3 OH280447 5.619 8.696 13.435 -0.2619 0.4235 0.0843 +56795TIP3 H180448 5.685 8.644 13.389 0.7616 1.5486 0.2289 +56795TIP3 H280449 5.620 8.662 13.524 0.9470 1.1510 0.3725 +56796TIP3 OH280450 2.938 3.931 9.575 -0.8969 -0.0482 0.2058 +56796TIP3 H180451 2.871 3.913 9.509 0.2536 -1.7225 -0.5996 +56796TIP3 H280452 3.021 3.916 9.529 -0.0270 0.0288 1.6854 +56797TIP3 OH280453 5.644 6.439 14.223 -0.0519 -0.4381 -0.6366 +56797TIP3 H180454 5.605 6.352 14.234 0.0866 -0.4599 -0.3034 +56797TIP3 H280455 5.642 6.454 14.129 0.3813 -1.0214 -0.7464 +56798TIP3 OH280456 6.156 7.693 10.122 0.0230 0.4273 0.1680 +56798TIP3 H180457 6.236 7.641 10.133 -0.8041 -0.6587 1.3924 +56798TIP3 H280458 6.097 7.635 10.073 -0.6141 0.5224 0.8058 +56799TIP3 OH280459 1.599 3.993 10.951 -0.2457 0.3361 0.0519 +56799TIP3 H180460 1.596 3.927 11.021 1.0320 0.9495 0.7156 +56799TIP3 H280461 1.507 4.012 10.932 -0.6235 0.0649 1.4916 +56800TIP3 OH280462 3.740 3.134 15.423 0.6363 0.1564 0.1592 +56800TIP3 H180463 3.668 3.089 15.378 0.8646 -0.6966 0.6306 +56800TIP3 H280464 3.797 3.064 15.454 0.3637 0.6756 1.9907 +56801TIP3 OH280465 3.542 7.173 11.123 -0.1316 -0.5682 0.1831 +56801TIP3 H180466 3.569 7.171 11.031 -0.0285 1.2663 0.1394 +56801TIP3 H280467 3.602 7.236 11.165 -0.8718 -0.5492 1.2572 +56802TIP3 OH280468 4.984 11.553 9.267 0.2494 -0.1313 -0.7984 +56802TIP3 H180469 5.029 11.566 9.184 0.9256 -0.8821 -0.5630 +56802TIP3 H280470 4.957 11.461 9.265 1.3691 -0.5192 0.3136 +56803TIP3 OH280471 2.720 2.278 9.733 -0.1256 0.6133 0.0494 +56803TIP3 H180472 2.630 2.260 9.762 0.4260 -1.6993 0.5094 +56803TIP3 H280473 2.716 2.272 9.638 -0.1804 -1.1243 0.1391 +56804TIP3 OH280474 10.008 8.531 15.402 -0.2889 -0.6054 0.5177 +56804TIP3 H180475 10.084 8.483 15.434 1.6446 1.0917 -1.2155 +56804TIP3 H280476 9.980 8.482 15.324 -0.5728 -0.8664 0.7807 +56805TIP3 OH280477 0.451 7.632 12.452 -0.1376 -0.9341 0.5083 +56805TIP3 H180478 0.532 7.591 12.484 -0.0639 0.0957 1.6910 +56805TIP3 H280479 0.401 7.652 12.531 0.1144 1.8179 0.0863 +56806TIP3 OH280480 9.349 7.931 12.732 -0.1065 -0.0915 -0.0031 +56806TIP3 H180481 9.329 7.944 12.640 0.1120 0.8186 0.0713 +56806TIP3 H280482 9.424 7.988 12.749 -0.1156 -0.2846 0.7307 +56807TIP3 OH280483 9.281 8.536 10.971 -0.0505 -0.0683 0.0041 +56807TIP3 H180484 9.220 8.497 11.032 -3.1008 3.4796 -0.4298 +56807TIP3 H280485 9.345 8.581 11.026 -0.7818 0.2785 0.5856 +56808TIP3 OH280486 2.235 1.290 12.629 -0.1787 0.4035 0.3986 +56808TIP3 H180487 2.276 1.359 12.577 0.2777 1.0430 1.5723 +56808TIP3 H280488 2.307 1.250 12.677 -0.1550 -2.0296 -1.4225 +56809TIP3 OH280489 8.951 10.415 11.571 -0.8572 0.7684 -0.3996 +56809TIP3 H180490 8.916 10.440 11.486 0.1120 0.4287 -0.9096 +56809TIP3 H280491 8.978 10.323 11.560 -1.0308 0.6212 0.3678 +56810TIP3 OH280492 3.232 8.778 8.839 0.1208 0.4263 0.3434 +56810TIP3 H180493 3.165 8.734 8.788 -1.2727 0.8082 1.7494 +56810TIP3 H280494 3.290 8.708 8.868 -0.0357 0.0017 -0.3614 +56811TIP3 OH280495 8.126 6.405 9.478 -0.2514 -0.1856 -0.5829 +56811TIP3 H180496 8.173 6.446 9.406 -0.1373 0.5024 -0.1292 +56811TIP3 H280497 8.144 6.311 9.469 -2.1374 -0.4213 -2.8054 +56812TIP3 OH280498 3.043 4.690 9.794 -0.0205 -0.4471 0.1636 +56812TIP3 H180499 3.000 4.771 9.766 -2.2740 -1.6680 -0.1734 +56812TIP3 H280500 3.043 4.694 9.890 -0.3430 -0.1419 0.1522 +56813TIP3 OH280501 9.829 7.620 13.541 -0.1878 0.4933 -0.0796 +56813TIP3 H180502 9.735 7.641 13.535 -0.1444 1.3576 1.7537 +56813TIP3 H280503 9.869 7.674 13.473 -0.7426 2.2235 0.9057 +56814TIP3 OH280504 5.428 0.302 10.044 -0.5472 -0.1171 0.4027 +56814TIP3 H180505 5.399 0.315 9.954 -1.4676 0.8834 0.8162 +56814TIP3 H280506 5.460 0.388 10.071 -2.0368 0.1044 1.6153 +56815TIP3 OH280507 4.526 5.384 8.184 0.0409 -0.1552 -0.5963 +56815TIP3 H180508 4.550 5.337 8.264 2.8182 0.9905 -0.6310 +56815TIP3 H280509 4.588 5.354 8.118 -0.2191 1.1474 -1.4847 +56816TIP3 OH280510 8.515 2.462 9.960 0.6139 0.3312 0.0115 +56816TIP3 H180511 8.549 2.414 10.036 -0.9013 1.7731 1.6801 +56816TIP3 H280512 8.434 2.417 9.938 -0.3429 1.5085 1.0084 +56817TIP3 OH280513 1.147 7.154 13.067 0.1856 0.2159 0.5410 +56817TIP3 H180514 1.129 7.176 13.158 0.1761 1.6106 0.2167 +56817TIP3 H280515 1.242 7.153 13.060 0.1854 0.1776 0.5405 +56818TIP3 OH280516 7.939 7.555 12.794 -0.2137 0.2852 0.1161 +56818TIP3 H180517 7.946 7.592 12.882 1.0292 0.2932 0.0297 +56818TIP3 H280518 7.930 7.631 12.736 0.0041 0.3378 0.1493 +56819TIP3 OH280519 7.255 11.054 14.819 0.2005 -0.1644 0.1433 +56819TIP3 H180520 7.268 10.991 14.890 -0.5695 0.7060 1.0975 +56819TIP3 H280521 7.171 11.096 14.839 -0.5123 -0.5596 -1.8170 +56820TIP3 OH280522 4.424 8.575 7.696 -0.4238 -0.0435 0.1417 +56820TIP3 H180523 4.403 8.599 7.786 -2.5582 2.2144 -0.8423 +56820TIP3 H280524 4.424 8.658 7.648 0.2898 -1.2116 -2.0287 +56821TIP3 OH280525 3.051 9.505 8.533 0.1298 -0.4510 0.3869 +56821TIP3 H180526 2.998 9.582 8.510 1.5735 0.1454 -1.1814 +56821TIP3 H280527 3.093 9.529 8.615 -1.4444 -0.6554 1.2829 +56822TIP3 OH280528 3.575 8.656 11.325 -0.7258 -0.4544 0.5974 +56822TIP3 H180529 3.606 8.587 11.266 0.5865 -0.1289 0.8703 +56822TIP3 H280530 3.517 8.710 11.271 0.8383 0.1382 -0.5728 +56823TIP3 OH280531 3.101 11.484 9.777 -0.3111 -0.0048 -0.0637 +56823TIP3 H180532 3.190 11.491 9.743 -0.0815 0.6739 0.6477 +56823TIP3 H280533 3.101 11.538 9.856 -1.6384 0.8482 -0.6048 +56824TIP3 OH280534 11.276 10.535 11.506 0.2457 -0.1490 -0.1878 +56824TIP3 H180535 11.351 10.567 11.455 0.7707 -0.5080 0.3369 +56824TIP3 H280536 11.263 10.600 11.574 -0.3768 0.2668 -0.7004 +56825TIP3 OH280537 2.613 10.416 7.395 0.5799 0.1866 -0.5831 +56825TIP3 H180538 2.689 10.450 7.441 0.2269 -1.2361 1.2074 +56825TIP3 H280539 2.551 10.489 7.394 2.2215 1.6516 -2.8814 +56826TIP3 OH280540 0.738 1.959 11.654 0.2718 0.0389 0.2876 +56826TIP3 H180541 0.718 2.052 11.655 1.0271 0.2495 -1.0371 +56826TIP3 H280542 0.740 1.936 11.561 -0.0196 -1.3332 0.5852 +56827TIP3 OH280543 6.929 6.705 13.574 0.4188 0.2917 -0.1436 +56827TIP3 H180544 6.958 6.792 13.547 0.3555 0.2351 -0.3914 +56827TIP3 H280545 6.948 6.702 13.668 -0.2020 0.8168 0.0010 +56828TIP3 OH280546 4.652 6.218 10.617 0.5453 0.7587 -0.0202 +56828TIP3 H180547 4.675 6.275 10.544 0.6788 -0.7181 -1.1815 +56828TIP3 H280548 4.725 6.156 10.623 0.7985 1.1769 1.7469 +56829TIP3 OH280549 7.221 11.082 9.763 -1.1152 0.4720 0.0271 +56829TIP3 H180550 7.218 11.149 9.831 -1.4939 0.8932 -0.3964 +56829TIP3 H280551 7.273 11.121 9.693 -1.0860 0.2062 -0.1000 +56830TIP3 OH280552 11.305 4.105 9.540 -0.2768 0.9457 -0.8558 +56830TIP3 H180553 11.321 4.196 9.566 1.8139 0.4213 -0.0692 +56830TIP3 H280554 11.296 4.058 9.623 -1.6229 0.4614 -1.2589 +56831TIP3 OH280555 8.334 4.039 14.024 -0.5151 -0.2172 -0.4987 +56831TIP3 H180556 8.426 4.064 14.021 -1.0986 2.0573 -2.3269 +56831TIP3 H280557 8.286 4.122 14.017 -2.6879 -1.4597 -1.3360 +56832TIP3 OH280558 3.223 4.612 9.032 -0.3187 -0.3612 -0.1374 +56832TIP3 H180559 3.138 4.591 9.069 -0.3188 0.2775 0.2438 +56832TIP3 H280560 3.243 4.700 9.065 0.3587 -0.3873 -0.4474 +56833TIP3 OH280561 0.332 2.991 13.471 0.1576 -0.0360 -0.2192 +56833TIP3 H180562 0.398 3.055 13.445 0.6410 0.1501 1.3769 +56833TIP3 H280563 0.260 3.045 13.505 0.5589 -0.3013 1.1125 +56834TIP3 OH280564 10.863 5.933 9.003 0.7591 -0.0836 0.3947 +56834TIP3 H180565 10.874 5.922 8.909 0.5404 -0.9557 0.4618 +56834TIP3 H280566 10.786 5.988 9.012 2.1526 2.0569 0.0308 +56835TIP3 OH280567 0.828 9.000 9.849 -0.6869 -0.0084 0.2200 +56835TIP3 H180568 0.845 8.906 9.854 -1.6091 -0.1208 1.6927 +56835TIP3 H280569 0.911 9.041 9.872 -0.5931 -0.4721 0.7075 +56836TIP3 OH280570 1.111 1.367 11.951 0.2125 -0.1735 0.2135 +56836TIP3 H180571 1.030 1.336 11.991 0.7927 -1.2308 0.6169 +56836TIP3 H280572 1.156 1.415 12.021 -1.7058 3.8008 -0.9913 +56837TIP3 OH280573 6.496 11.110 13.753 0.0309 0.3841 0.5163 +56837TIP3 H180574 6.411 11.105 13.709 0.3081 1.6552 -0.2129 +56837TIP3 H280575 6.515 11.020 13.779 -1.2676 -0.0066 0.1755 +56838TIP3 OH280576 2.542 0.429 10.958 0.1841 -0.1684 0.5104 +56838TIP3 H180577 2.587 0.351 10.925 -0.0012 -0.0080 -0.1358 +56838TIP3 H280578 2.461 0.396 10.997 0.6944 -0.4240 1.3858 +56839TIP3 OH280579 8.327 4.228 14.638 0.2264 -0.1450 -0.3959 +56839TIP3 H180580 8.338 4.314 14.598 2.9613 -0.3174 -0.2329 +56839TIP3 H280581 8.409 4.213 14.685 -1.0377 -1.9349 1.4163 +56840TIP3 OH280582 3.445 10.719 12.840 -0.0687 0.2416 0.3280 +56840TIP3 H180583 3.509 10.740 12.909 -1.2212 1.7802 0.9981 +56840TIP3 H280584 3.481 10.759 12.761 0.0867 0.5967 0.5754 +56841TIP3 OH280585 3.117 11.453 8.370 0.2190 -0.3026 -0.2462 +56841TIP3 H180586 3.027 11.486 8.365 1.0664 2.2579 -0.3984 +56841TIP3 H280587 3.108 11.358 8.377 -2.5374 -0.0142 1.5656 +56842TIP3 OH280588 3.956 1.460 12.389 -0.5445 0.1464 0.5280 +56842TIP3 H180589 3.959 1.520 12.463 0.4472 -2.1629 2.4705 +56842TIP3 H280590 3.953 1.517 12.312 0.9154 2.6600 2.2160 +56843TIP3 OH280591 8.736 5.955 14.347 0.2099 0.1422 0.3858 +56843TIP3 H180592 8.679 5.968 14.423 0.5970 1.6499 0.4439 +56843TIP3 H280593 8.736 6.039 14.301 -0.2217 -0.8062 -1.4619 +56844TIP3 OH280594 7.803 5.404 15.081 -0.1118 -0.4353 0.0616 +56844TIP3 H180595 7.780 5.495 15.061 0.0768 -0.5531 -0.7566 +56844TIP3 H280596 7.719 5.359 15.091 -0.2456 0.2876 2.8773 +56845TIP3 OH280597 9.786 6.683 9.630 0.0075 -0.1349 -0.1072 +56845TIP3 H180598 9.854 6.676 9.697 -0.0698 1.7019 0.2022 +56845TIP3 H280599 9.758 6.592 9.615 2.0332 -0.8701 0.2337 +56846TIP3 OH280600 9.550 1.809 12.871 -0.0827 0.5242 0.5776 +56846TIP3 H180601 9.540 1.860 12.952 -0.1061 -0.9808 1.5748 +56846TIP3 H280602 9.636 1.834 12.837 -0.3033 1.5707 0.7690 +56847TIP3 OH280603 6.815 9.028 13.979 -0.3955 -0.6351 -0.5172 +56847TIP3 H180604 6.795 9.014 13.886 -0.1513 0.9632 -0.8535 +56847TIP3 H280605 6.732 9.012 14.024 -0.8722 -0.1327 -1.1846 +56848TIP3 OH280606 11.181 4.544 14.248 -0.2235 0.1479 0.6608 +56848TIP3 H180607 11.241 4.485 14.293 1.7719 -0.4569 -2.4963 +56848TIP3 H280608 11.137 4.490 14.184 -2.0741 1.1951 0.9725 +56849TIP3 OH280609 11.421 4.886 8.942 0.0931 -0.1865 0.4347 +56849TIP3 H180610 11.416 4.806 8.890 0.0285 0.6477 -0.9093 +56849TIP3 H280611 11.506 4.924 8.918 0.5242 -0.2797 1.7307 +56850TIP3 OH280612 6.544 1.981 11.391 -0.2837 -0.4592 1.0644 +56850TIP3 H180613 6.605 2.018 11.455 -1.3574 1.5765 1.0100 +56850TIP3 H280614 6.586 1.996 11.306 0.1873 -1.2029 1.1673 +56851TIP3 OH280615 2.440 0.278 10.321 0.6206 -0.1867 0.1249 +56851TIP3 H180616 2.365 0.270 10.380 -0.0150 0.9464 -0.4885 +56851TIP3 H280617 2.504 0.214 10.354 -0.6821 -1.3366 0.5352 +56852TIP3 OH280618 5.679 0.225 8.716 0.0411 0.1013 0.8148 +56852TIP3 H180619 5.674 0.204 8.809 -1.5323 0.2671 0.7991 +56852TIP3 H280620 5.644 0.148 8.671 0.0256 0.3372 0.4124 +56853TIP3 OH280621 3.726 0.768 10.163 0.0134 0.0410 -0.0211 +56853TIP3 H180622 3.656 0.803 10.219 0.7277 3.3823 -0.9910 +56853TIP3 H280623 3.697 0.787 10.074 1.6073 0.4270 -0.4820 +56854TIP3 OH280624 4.218 9.640 9.743 1.0620 0.2514 -0.3191 +56854TIP3 H180625 4.199 9.681 9.827 -2.4579 -0.1631 -0.7814 +56854TIP3 H280626 4.288 9.577 9.763 -1.0277 -1.3608 2.8652 +56855TIP3 OH280627 6.781 10.829 11.595 0.6095 -0.2829 -0.3069 +56855TIP3 H180628 6.821 10.915 11.608 -0.5751 -0.1321 3.6991 +56855TIP3 H280629 6.843 10.768 11.635 -0.0609 -0.8750 -0.1563 +56856TIP3 OH280630 5.441 6.408 12.550 0.0203 -0.6576 -0.0325 +56856TIP3 H180631 5.416 6.369 12.466 0.9864 -1.3701 -0.0134 +56856TIP3 H280632 5.448 6.333 12.610 0.1938 -0.2544 0.4586 +56857TIP3 OH280633 7.752 7.199 14.645 -0.0644 0.3611 0.3255 +56857TIP3 H180634 7.663 7.165 14.642 -0.2010 0.5206 1.7958 +56857TIP3 H280635 7.807 7.123 14.629 -0.4605 0.3074 -0.8419 +56858TIP3 OH280636 4.241 2.876 11.129 -0.6852 0.1218 0.2174 +56858TIP3 H180637 4.148 2.892 11.120 -0.3588 1.6349 -0.8728 +56858TIP3 H280638 4.268 2.840 11.045 -0.2748 -0.2544 0.5021 +56859TIP3 OH280639 0.210 4.753 14.210 0.0632 0.2243 -0.0625 +56859TIP3 H180640 0.129 4.704 14.200 0.7795 -0.7352 -1.4762 +56859TIP3 H280641 0.211 4.815 14.137 1.1485 -0.6044 -0.7823 +56860TIP3 OH280642 6.316 10.413 12.311 0.3574 0.1920 -0.5102 +56860TIP3 H180643 6.365 10.477 12.260 -0.1654 0.6201 -0.4874 +56860TIP3 H280644 6.382 10.350 12.341 0.6237 -0.3107 -2.0522 +56861TIP3 OH280645 8.002 4.801 9.812 0.1028 -0.2356 0.5597 +56861TIP3 H180646 8.034 4.710 9.812 0.8023 -0.0800 -1.8229 +56861TIP3 H280647 7.922 4.799 9.864 0.4243 -2.0898 1.0598 +56862TIP3 OH280648 5.553 4.472 14.108 0.1310 -0.1937 -0.6309 +56862TIP3 H180649 5.584 4.382 14.117 -1.7933 -0.8744 -0.3290 +56862TIP3 H280650 5.509 4.474 14.022 -1.8203 -0.2322 0.3077 +56863TIP3 OH280651 1.307 2.412 14.297 0.0735 0.2581 -0.0949 +56863TIP3 H180652 1.294 2.327 14.338 0.4889 0.0543 -0.3762 +56863TIP3 H280653 1.325 2.392 14.205 1.4452 0.5668 0.0882 +56864TIP3 OH280654 8.450 0.396 9.439 0.4482 0.4829 0.0156 +56864TIP3 H180655 8.364 0.367 9.409 0.6074 -0.3760 0.3725 +56864TIP3 H280656 8.496 0.422 9.359 0.0454 0.4578 -0.2278 +56865TIP3 OH280657 2.294 9.443 10.074 0.4216 0.0436 0.0383 +56865TIP3 H180658 2.371 9.405 10.031 0.9751 0.8538 0.2863 +56865TIP3 H280659 2.240 9.368 10.097 0.7995 -0.4934 -0.7784 +56866TIP3 OH280660 5.216 7.162 13.050 -0.0277 -0.0851 0.2410 +56866TIP3 H180661 5.211 7.142 13.144 0.0141 -1.6061 -0.0593 +56866TIP3 H280662 5.250 7.083 13.010 -0.9225 0.2074 -1.1903 +56867TIP3 OH280663 1.086 2.493 11.978 -0.7522 0.1079 0.1214 +56867TIP3 H180664 1.151 2.491 11.908 1.0627 1.2916 1.6548 +56867TIP3 H280665 1.056 2.403 11.986 0.4338 -0.4045 -0.8989 +56868TIP3 OH280666 8.926 0.219 11.594 -0.4416 0.0225 -0.8286 +56868TIP3 H180667 9.012 0.255 11.571 -0.8978 -0.0189 -2.7769 +56868TIP3 H280668 8.940 0.125 11.600 -0.0713 0.1380 0.3001 +56869TIP3 OH280669 7.093 5.984 7.608 0.1165 0.9187 -0.1887 +56869TIP3 H180670 7.051 5.905 7.642 -2.6616 1.4548 -2.0090 +56869TIP3 H280671 7.147 5.953 7.535 -1.8275 0.6850 -1.6196 +56870TIP3 OH280672 10.012 11.233 8.617 -0.2877 0.0954 0.0305 +56870TIP3 H180673 10.066 11.221 8.695 -1.8096 -0.4070 1.0653 +56870TIP3 H280674 10.012 11.328 8.602 -0.3895 0.2554 0.9824 +56871TIP3 OH280675 7.666 7.340 13.993 -0.1768 -0.7062 0.1450 +56871TIP3 H180676 7.623 7.267 14.036 -1.8150 -0.7730 -1.4623 +56871TIP3 H280677 7.630 7.339 13.904 0.8843 1.1465 -0.3515 +56872TIP3 OH280678 10.637 4.317 12.475 0.2262 0.1126 -0.2112 +56872TIP3 H180679 10.650 4.363 12.392 0.0135 -0.1670 -0.4006 +56872TIP3 H280680 10.686 4.235 12.466 1.3796 0.7066 0.4825 +56873TIP3 OH280681 4.503 2.620 10.650 0.1853 -0.5152 -0.4023 +56873TIP3 H180682 4.567 2.576 10.706 0.5579 -1.4244 -1.4981 +56873TIP3 H280683 4.554 2.679 10.596 0.4360 -2.5687 -2.5726 +56874TIP3 OH280684 11.224 8.104 11.228 0.2210 -0.0840 0.5795 +56874TIP3 H180685 11.221 8.011 11.204 1.1383 -0.7157 2.6642 +56874TIP3 H280686 11.316 8.119 11.251 -0.2394 0.8768 1.8882 +56875TIP3 OH280687 3.445 6.860 10.823 0.2972 -0.1146 0.6823 +56875TIP3 H180688 3.454 6.954 10.807 0.4678 -0.3402 -0.6694 +56875TIP3 H280689 3.521 6.837 10.878 1.1053 0.2762 -0.2387 +56876TIP3 OH280690 8.729 9.000 7.452 0.3967 0.1067 -0.7337 +56876TIP3 H180691 8.745 9.081 7.406 -0.0490 0.0121 -1.0655 +56876TIP3 H280692 8.635 9.003 7.474 0.1756 -0.6951 -1.5017 +56877TIP3 OH280693 10.507 5.834 8.566 0.6964 0.3525 0.5271 +56877TIP3 H180694 10.583 5.889 8.546 -0.4257 1.4603 -0.8492 +56877TIP3 H280695 10.479 5.800 8.481 -1.5321 1.5661 0.7018 +56878TIP3 OH280696 3.692 1.945 13.884 0.7167 0.3611 -0.2842 +56878TIP3 H180697 3.681 1.850 13.879 -1.0850 0.4364 1.1477 +56878TIP3 H280698 3.605 1.980 13.865 1.2440 1.7119 -0.2943 +56879TIP3 OH280699 6.984 10.413 12.636 0.1067 0.1226 0.4379 +56879TIP3 H180700 6.911 10.468 12.609 0.3341 -0.6781 -2.1345 +56879TIP3 H280701 6.944 10.328 12.657 0.0413 0.4592 1.7392 +56880TIP3 OH280702 1.480 10.504 10.710 -0.5040 0.0888 -0.6846 +56880TIP3 H180703 1.439 10.507 10.796 0.2956 1.7222 -0.3152 +56880TIP3 H280704 1.563 10.459 10.724 -0.0256 1.0233 -0.4084 +56881TIP3 OH280705 3.843 2.967 12.983 -0.2594 -0.2371 0.2000 +56881TIP3 H180706 3.800 2.961 13.069 1.8263 -0.7070 1.2721 +56881TIP3 H280707 3.830 3.057 12.955 -3.1925 -0.7118 -0.2660 +56882TIP3 OH280708 1.521 0.687 14.120 0.2905 0.6062 0.1341 +56882TIP3 H180709 1.509 0.613 14.060 1.3430 -0.1680 0.8470 +56882TIP3 H280710 1.614 0.683 14.145 -0.4560 -0.0956 3.0835 +56883TIP3 OH280711 3.395 10.652 12.257 -0.1741 -0.2133 0.4661 +56883TIP3 H180712 3.404 10.557 12.272 -0.3881 -0.5186 -1.2031 +56883TIP3 H280713 3.470 10.675 12.203 0.7170 0.9096 2.0937 +56884TIP3 OH280714 9.601 6.882 11.689 0.4227 -0.2648 0.3198 +56884TIP3 H180715 9.606 6.976 11.710 0.8627 -0.2041 -0.0354 +56884TIP3 H280716 9.676 6.844 11.735 -0.4069 -0.6360 1.4045 +56885TIP3 OH280717 10.496 2.502 12.680 -0.5335 0.1210 -0.0627 +56885TIP3 H180718 10.470 2.585 12.640 -2.9097 0.4054 1.8141 +56885TIP3 H280719 10.433 2.489 12.751 2.0869 -1.3820 2.2005 +56886TIP3 OH280720 8.558 2.896 8.107 -0.1117 0.1410 0.6699 +56886TIP3 H180721 8.599 2.964 8.161 2.4978 -0.1664 -0.7788 +56886TIP3 H280722 8.597 2.907 8.020 -3.2444 -0.1749 -0.9117 +56887TIP3 OH280723 2.041 5.034 9.578 0.2233 -0.3825 0.2558 +56887TIP3 H180724 2.085 5.119 9.579 0.3213 -0.2911 -2.7693 +56887TIP3 H280725 1.970 5.045 9.514 -0.4032 -2.2949 0.5577 +56888TIP3 OH280726 1.187 10.423 14.853 -0.4039 -0.2698 -0.0312 +56888TIP3 H180727 1.273 10.460 14.833 -0.0943 -0.4682 0.8867 +56888TIP3 H280728 1.204 10.331 14.874 -1.1759 -0.9905 -2.3068 +56889TIP3 OH280729 8.263 6.421 13.995 -0.1898 0.2883 -0.7291 +56889TIP3 H180730 8.214 6.390 13.919 -0.0947 -1.8760 0.0331 +56889TIP3 H280731 8.224 6.375 14.069 -0.8277 2.9419 0.7277 +56890TIP3 OH280732 10.269 5.197 10.621 -0.1124 -0.6456 0.2129 +56890TIP3 H180733 10.295 5.268 10.562 0.0179 -0.1848 0.8174 +56890TIP3 H280734 10.348 5.143 10.629 -0.7658 -2.0351 -1.8490 +56891TIP3 OH280735 2.167 5.860 13.361 0.3295 -0.0669 -0.1641 +56891TIP3 H180736 2.136 5.950 13.372 -1.1669 -0.5259 -0.3996 +56891TIP3 H280737 2.170 5.825 13.450 0.3789 0.0388 -0.1232 +56892TIP3 OH280738 4.375 3.077 9.127 0.5785 -0.1968 0.0127 +56892TIP3 H180739 4.309 3.087 9.196 0.2224 0.3119 -0.3985 +56892TIP3 H280740 4.340 3.126 9.053 0.9295 -0.7967 -0.5556 +56893TIP3 OH280741 4.040 11.399 11.620 -0.0340 0.2220 -0.1037 +56893TIP3 H180742 4.036 11.347 11.540 0.1290 0.7715 -0.4707 +56893TIP3 H280743 4.079 11.340 11.685 -1.2848 -0.6474 -0.0874 +56894TIP3 OH280744 9.826 4.523 8.654 -0.0597 0.5800 0.0871 +56894TIP3 H180745 9.775 4.529 8.574 1.2982 -0.4441 -0.8836 +56894TIP3 H280746 9.765 4.487 8.719 -0.3126 -1.7600 -1.3350 +56895TIP3 OH280747 2.349 8.893 10.234 -0.1152 -0.7331 -0.3298 +56895TIP3 H180748 2.384 8.816 10.279 0.1680 -0.0608 0.6352 +56895TIP3 H280749 2.424 8.930 10.187 0.0011 -0.4373 0.0878 +56896TIP3 OH280750 5.373 11.294 12.916 0.3813 -0.2122 0.0042 +56896TIP3 H180751 5.390 11.234 12.843 1.0878 -1.1427 0.9093 +56896TIP3 H280752 5.457 11.336 12.933 0.0963 0.3856 -0.0464 +56897TIP3 OH280753 1.295 0.741 14.937 0.4663 0.0461 0.2937 +56897TIP3 H180754 1.269 0.650 14.930 -1.0599 0.2800 2.1804 +56897TIP3 H280755 1.219 0.791 14.907 0.9144 0.7256 0.2496 +56898TIP3 OH280756 10.381 6.855 12.588 0.3787 -0.3291 0.6918 +56898TIP3 H180757 10.456 6.823 12.537 1.7605 1.7269 1.2788 +56898TIP3 H280758 10.354 6.935 12.542 0.0071 0.1578 1.7328 +56899TIP3 OH280759 5.911 9.089 11.067 -0.1973 -0.5349 -0.5953 +56899TIP3 H180760 5.990 9.122 11.109 -0.8255 0.8854 -0.4369 +56899TIP3 H280761 5.942 9.026 11.002 1.0049 -0.4770 -0.0953 +56900TIP3 OH280762 4.762 9.621 7.907 0.0753 -0.0241 -0.0196 +56900TIP3 H180763 4.728 9.594 7.992 -0.5535 0.7182 -0.0233 +56900TIP3 H280764 4.709 9.572 7.844 0.1503 -0.1379 0.0064 +56901TIP3 OH280765 1.513 10.411 12.662 0.4589 -0.4221 -0.0746 +56901TIP3 H180766 1.585 10.423 12.724 1.3116 -0.6369 -0.9899 +56901TIP3 H280767 1.475 10.498 12.652 -1.6680 -0.8134 2.9792 +56902TIP3 OH280768 4.586 11.118 9.191 -0.3911 0.2079 -0.0565 +56902TIP3 H180769 4.532 11.097 9.114 -0.0080 -0.4318 -0.1554 +56902TIP3 H280770 4.525 11.110 9.265 -0.9045 1.3842 -0.3304 +56903TIP3 OH280771 7.138 8.905 9.129 -0.2463 -0.0365 -0.2382 +56903TIP3 H180772 7.195 8.979 9.106 -1.3842 1.8997 2.5766 +56903TIP3 H280773 7.054 8.946 9.150 -1.1108 -2.2389 0.8552 +56904TIP3 OH280774 3.957 7.289 10.473 -0.6112 0.2039 0.4032 +56904TIP3 H180775 3.958 7.382 10.452 0.7637 0.1207 0.0252 +56904TIP3 H280776 4.001 7.247 10.399 0.2736 -0.5661 1.3334 +56905TIP3 OH280777 5.947 11.553 15.319 -0.4422 -0.1480 -0.0944 +56905TIP3 H180778 5.857 11.565 15.349 -0.3814 -1.1600 0.5450 +56905TIP3 H280779 5.945 11.577 15.227 -1.0743 1.1172 0.2260 +56906TIP3 OH280780 8.732 3.919 11.060 0.2531 0.2828 0.1490 +56906TIP3 H180781 8.747 3.999 11.110 0.8459 0.6426 -0.5721 +56906TIP3 H280782 8.687 3.948 10.981 -0.1508 -0.1937 0.2021 +56907TIP3 OH280783 2.587 10.940 12.705 -0.3892 -0.4091 0.2375 +56907TIP3 H180784 2.637 10.892 12.771 1.6418 -0.7661 -1.4744 +56907TIP3 H280785 2.576 10.878 12.633 -0.9956 0.5213 -0.4929 +56908TIP3 OH280786 4.745 10.749 12.521 -0.3567 0.4432 0.4584 +56908TIP3 H180787 4.827 10.785 12.554 0.9723 0.3420 -2.3975 +56908TIP3 H280788 4.707 10.821 12.470 -1.9741 0.4085 1.5530 +56909TIP3 OH280789 11.401 3.836 10.035 -0.0218 0.3703 0.4325 +56909TIP3 H180790 11.461 3.765 10.056 -0.8881 -0.0954 1.4329 +56909TIP3 H280791 11.457 3.911 10.017 0.8698 -0.2777 0.4907 +56910TIP3 OH280792 8.712 10.109 9.444 -0.2243 -0.3559 -0.1245 +56910TIP3 H180793 8.705 10.183 9.504 2.7413 0.6769 -0.8544 +56910TIP3 H280794 8.696 10.148 9.358 -1.1287 -1.1104 -0.2995 +56911TIP3 OH280795 9.136 7.308 13.844 -0.2599 -0.2518 -0.1484 +56911TIP3 H180796 9.197 7.274 13.909 -1.5071 0.0024 1.1851 +56911TIP3 H280797 9.181 7.384 13.806 1.2771 -1.5193 -1.0131 +56912TIP3 OH280798 11.448 10.239 12.875 -0.3338 0.2771 -0.0801 +56912TIP3 H180799 11.483 10.307 12.817 0.6198 -0.8339 -0.8681 +56912TIP3 H280800 11.432 10.165 12.817 1.7027 -1.2666 1.1862 +56913TIP3 OH280801 5.771 7.937 11.801 -0.0046 -0.2038 0.2626 +56913TIP3 H180802 5.827 7.943 11.879 0.0452 -1.6335 0.3719 +56913TIP3 H280803 5.733 8.024 11.791 0.2794 0.0984 1.6679 +56914TIP3 OH280804 5.132 8.730 7.837 0.3462 -0.3021 -0.0513 +56914TIP3 H180805 5.124 8.635 7.829 -1.6875 -0.0744 -1.5518 +56914TIP3 H280806 5.121 8.763 7.748 -0.2075 1.3927 0.5869 +56915TIP3 OH280807 10.896 0.325 9.317 -0.1204 0.3666 0.2334 +56915TIP3 H180808 10.878 0.397 9.378 0.0668 -0.1355 0.8879 +56915TIP3 H280809 10.813 0.312 9.272 -0.2706 0.7292 0.3990 +56916TIP3 OH280810 7.815 1.818 10.565 -0.0002 0.1807 0.0710 +56916TIP3 H180811 7.791 1.735 10.605 -1.9810 0.0980 -1.1275 +56916TIP3 H280812 7.820 1.799 10.471 -1.2808 1.5157 -0.3176 +56917TIP3 OH280813 9.778 9.021 9.258 -0.1844 -0.7071 -0.0724 +56917TIP3 H180814 9.762 9.092 9.196 -1.4936 -1.1738 -0.2842 +56917TIP3 H280815 9.855 8.976 9.224 -0.4278 -0.4896 -0.9406 +56918TIP3 OH280816 10.560 0.718 8.928 0.3940 0.1453 0.5010 +56918TIP3 H180817 10.621 0.647 8.947 -0.4323 -0.4409 1.0642 +56918TIP3 H280818 10.513 0.732 9.010 -1.5937 -0.7908 -0.3997 +56919TIP3 OH280819 1.058 9.963 8.792 -0.4203 0.5074 -0.8407 +56919TIP3 H180820 1.077 9.883 8.742 1.1923 0.6461 -0.4953 +56919TIP3 H280821 0.985 9.939 8.849 0.4762 -0.9495 -0.2515 +56920TIP3 OH280822 10.648 7.706 7.238 0.2421 0.0493 -0.3275 +56920TIP3 H180823 10.598 7.760 7.177 -3.1414 -0.0131 2.1567 +56920TIP3 H280824 10.646 7.619 7.200 -0.0763 0.3777 -1.0804 +56921TIP3 OH280825 1.449 0.727 9.059 0.5288 -0.0228 0.1886 +56921TIP3 H180826 1.364 0.697 9.027 -0.7803 1.6476 1.8741 +56921TIP3 H280827 1.443 0.823 9.058 2.8703 0.1830 -0.7648 +56922TIP3 OH280828 4.469 0.309 10.007 -0.0082 0.4832 -0.1996 +56922TIP3 H180829 4.410 0.255 10.059 -0.4256 1.8167 0.7896 +56922TIP3 H280830 4.535 0.249 9.974 -0.8856 -0.7358 0.2002 +56923TIP3 OH280831 11.515 4.985 9.950 -0.3683 0.8328 0.0186 +56923TIP3 H180832 11.505 5.004 10.043 -1.7702 0.8032 -0.0954 +56923TIP3 H280833 11.585 4.920 9.945 -0.8727 0.1870 1.1458 +56924TIP3 OH280834 6.258 1.235 7.867 -0.1977 -0.3125 0.5904 +56924TIP3 H180835 6.174 1.277 7.849 -0.1630 0.2507 1.6487 +56924TIP3 H280836 6.244 1.186 7.948 0.1077 -1.3788 0.0106 +56925TIP3 OH280837 8.221 5.485 9.346 0.7725 -0.0387 0.0786 +56925TIP3 H180838 8.309 5.493 9.383 -0.2625 0.4801 2.6171 +56925TIP3 H280839 8.168 5.548 9.396 -0.8753 0.3482 -2.0185 +56926TIP3 OH280840 7.954 6.399 8.942 -0.7583 -0.0038 -0.0954 +56926TIP3 H180841 7.891 6.463 8.974 0.5608 1.3873 -0.1633 +56926TIP3 H280842 8.004 6.373 9.020 -0.1051 0.4306 -0.3607 +56927TIP3 OH280843 10.799 7.019 9.989 -0.5294 0.2022 0.4444 +56927TIP3 H180844 10.729 7.038 10.052 -0.0915 0.3451 0.8996 +56927TIP3 H280845 10.824 7.105 9.955 0.5919 0.3661 1.5720 +56928TIP3 OH280846 9.438 3.990 9.814 0.4592 -0.4184 -0.2453 +56928TIP3 H180847 9.530 3.964 9.806 0.6339 0.3262 -0.7918 +56928TIP3 H280848 9.396 3.916 9.857 1.5645 -0.2445 1.1862 +56929TIP3 OH280849 1.454 7.764 8.424 -0.4741 -0.5035 -0.0397 +56929TIP3 H180850 1.418 7.729 8.506 -0.3169 -1.1000 -0.2198 +56929TIP3 H280851 1.437 7.696 8.359 -0.0797 -0.2840 -0.3764 +56930TIP3 OH280852 6.748 10.579 8.897 0.1168 -0.2253 -0.0444 +56930TIP3 H180853 6.675 10.641 8.900 -0.5092 -0.9469 0.0301 +56930TIP3 H280854 6.746 10.536 8.982 -2.1375 -3.2934 -1.4735 +56931TIP3 OH280855 7.263 4.199 13.669 0.3462 -0.0579 0.1572 +56931TIP3 H180856 7.246 4.291 13.687 -0.4188 0.1435 -1.3979 +56931TIP3 H280857 7.334 4.175 13.728 -1.0332 0.8542 2.2907 +56932TIP3 OH280858 10.256 8.561 11.134 -0.6101 -0.2600 0.1902 +56932TIP3 H180859 10.175 8.612 11.131 0.3276 1.2861 -0.3087 +56932TIP3 H280860 10.241 8.489 11.073 -0.6480 1.5806 -2.1316 +56933TIP3 OH280861 3.668 9.150 8.540 0.0973 0.5318 0.7537 +56933TIP3 H180862 3.680 9.242 8.564 -1.4544 0.6412 1.1957 +56933TIP3 H280863 3.627 9.152 8.454 0.5384 0.2359 0.5324 +56934TIP3 OH280864 7.502 -0.006 11.809 -0.2202 -0.1025 0.3787 +56934TIP3 H180865 7.561 0.035 11.746 -1.2240 2.3682 0.9268 +56934TIP3 H280866 7.417 -0.008 11.764 -0.4676 -0.3249 0.8480 +56935TIP3 OH280867 7.702 10.350 8.120 0.6386 -0.3268 0.2528 +56935TIP3 H180868 7.656 10.420 8.166 0.1636 0.2986 -1.1257 +56935TIP3 H280869 7.794 10.372 8.129 0.6805 -1.1237 2.3008 +56936TIP3 OH280870 2.286 2.165 10.677 -1.0279 0.3526 -1.0565 +56936TIP3 H180871 2.305 2.118 10.596 -1.9024 0.5241 -1.3693 +56936TIP3 H280872 2.246 2.100 10.734 -0.1014 0.1458 -0.6233 +56937TIP3 OH280873 1.558 9.634 9.831 0.5837 -0.2867 -0.5611 +56937TIP3 H180874 1.653 9.642 9.842 0.4146 1.4714 -0.0841 +56937TIP3 H280875 1.523 9.716 9.866 -1.3746 -2.1476 2.3225 +56938TIP3 OH280876 10.143 0.789 9.690 -0.0540 0.0651 0.5226 +56938TIP3 H180877 10.159 0.697 9.714 -0.0789 0.0608 0.5221 +56938TIP3 H280878 10.214 0.837 9.734 -0.6770 0.1763 1.4400 +56939TIP3 OH280879 0.253 7.121 11.327 0.2622 -0.1173 0.3580 +56939TIP3 H180880 0.304 7.132 11.247 -1.2113 2.2322 -0.3534 +56939TIP3 H280881 0.275 7.198 11.380 -0.7980 -0.2402 1.0021 +56940TIP3 OH280882 1.614 7.933 12.493 -1.0772 -0.5388 0.0446 +56940TIP3 H180883 1.550 7.981 12.440 -0.9642 1.2104 1.4117 +56940TIP3 H280884 1.563 7.866 12.538 -1.8271 0.3072 0.4824 +56941TIP3 OH280885 6.434 6.085 16.115 0.2233 0.2274 -0.4371 +56941TIP3 H180886 6.447 6.148 16.045 1.0731 -1.1344 -1.5461 +56941TIP3 H280887 6.478 6.005 16.085 -1.7295 -1.2694 0.4123 +56942TIP3 OH280888 2.059 0.538 9.618 -0.5977 0.3054 -0.2760 +56942TIP3 H180889 2.048 0.555 9.525 1.1995 -0.8158 -0.7511 +56942TIP3 H280890 2.114 0.460 9.621 -0.2772 0.5701 1.7328 +56943TIP3 OH280891 1.545 6.573 10.533 0.0404 0.0149 0.1441 +56943TIP3 H180892 1.516 6.611 10.450 0.7444 -0.5614 -0.3808 +56943TIP3 H280893 1.640 6.579 10.530 0.1000 -0.5657 0.6374 +56944TIP3 OH280894 3.676 7.617 8.853 0.3626 0.5555 0.0285 +56944TIP3 H180895 3.635 7.590 8.770 0.8350 -0.8802 0.2325 +56944TIP3 H280896 3.650 7.708 8.864 -3.3993 -0.3764 0.4534 +56945TIP3 OH280897 1.666 7.797 9.464 -0.1269 0.4069 -0.1283 +56945TIP3 H180898 1.631 7.708 9.466 -1.1677 0.8006 0.7821 +56945TIP3 H280899 1.754 7.789 9.500 -1.1028 0.0580 2.4191 +56946TIP3 OH280900 8.284 1.086 13.939 0.2407 -0.7584 -0.2937 +56946TIP3 H180901 8.279 1.018 14.007 0.5342 0.2652 0.7821 +56946TIP3 H280902 8.376 1.087 13.913 0.4698 0.0006 0.5177 +56947TIP3 OH280903 9.072 2.840 12.667 -0.2841 -0.4674 -0.5799 +56947TIP3 H180904 9.047 2.811 12.579 -1.4525 0.4902 -0.5990 +56947TIP3 H280905 9.115 2.765 12.706 -2.3788 -1.9567 -0.9240 +56948TIP3 OH280906 0.628 4.598 14.098 -0.4534 -0.2486 0.4352 +56948TIP3 H180907 0.590 4.649 14.170 -0.6021 0.5482 -0.1859 +56948TIP3 H280908 0.667 4.522 14.140 -0.7731 0.0678 1.3286 +56949TIP3 OH280909 9.361 8.910 8.111 0.4930 0.0700 0.0639 +56949TIP3 H180910 9.353 8.907 8.016 0.3652 -0.4609 0.0853 +56949TIP3 H280911 9.354 9.002 8.134 -1.2125 0.0473 -0.2909 +56950TIP3 OH280912 6.767 2.105 7.686 0.4908 0.4329 0.0014 +56950TIP3 H180913 6.860 2.091 7.705 0.2110 -0.3223 0.8605 +56950TIP3 H280914 6.728 2.018 7.693 -0.4744 0.9071 0.7364 +56951TIP3 OH280915 3.958 3.558 14.037 -0.8373 0.4499 0.1901 +56951TIP3 H180916 4.027 3.559 13.971 1.1533 -0.1832 2.1360 +56951TIP3 H280917 3.964 3.644 14.079 -0.2355 -0.1068 1.2889 +56952TIP3 OH280918 0.907 5.810 9.959 0.0899 0.4180 -0.0520 +56952TIP3 H180919 0.853 5.887 9.945 -0.5002 0.1573 0.6957 +56952TIP3 H280920 0.863 5.762 10.029 -0.0641 -1.0553 -1.0919 +56953TIP3 OH280921 6.746 8.960 13.683 -0.0621 0.0093 0.1105 +56953TIP3 H180922 6.700 8.969 13.600 1.1075 -0.2468 -0.5790 +56953TIP3 H280923 6.839 8.961 13.660 0.2944 0.5849 1.4799 +56954TIP3 OH280924 6.549 8.959 14.914 -0.5709 -0.3435 0.4617 +56954TIP3 H180925 6.545 9.020 14.841 -0.4478 -0.9640 -0.0730 +56954TIP3 H280926 6.459 8.932 14.928 -0.8412 1.0286 1.6435 +56955TIP3 OH280927 3.198 4.801 12.967 0.7395 0.2398 -0.1238 +56955TIP3 H180928 3.103 4.788 12.963 0.7517 0.0277 0.2198 +56955TIP3 H280929 3.209 4.884 13.014 0.7539 -0.5502 1.3376 +56956TIP3 OH280930 0.849 10.739 13.236 0.1293 -0.0649 -0.5598 +56956TIP3 H180931 0.801 10.730 13.154 -0.3736 -1.7058 -0.1270 +56956TIP3 H280932 0.886 10.652 13.252 3.6068 1.1926 -1.0461 +56957TIP3 OH280933 4.170 8.226 13.172 0.2544 0.1036 -0.0376 +56957TIP3 H180934 4.100 8.161 13.169 -0.7486 0.8815 2.7567 +56957TIP3 H280935 4.179 8.256 13.082 -1.2339 -1.8193 -0.9130 +56958TIP3 OH280936 7.275 8.201 9.171 -0.1916 0.4034 -0.3963 +56958TIP3 H180937 7.238 8.236 9.090 1.7682 0.3687 -1.3686 +56958TIP3 H280938 7.304 8.278 9.219 2.8831 0.3842 -1.9260 +56959TIP3 OH280939 10.614 11.414 14.758 0.3135 -0.8990 -0.2066 +56959TIP3 H180940 10.696 11.427 14.806 -0.0609 0.7952 0.0561 +56959TIP3 H280941 10.578 11.502 14.749 -1.0805 -1.5236 -1.0399 +56960TIP3 OH280942 8.872 3.134 12.353 0.1576 -0.2447 0.4588 +56960TIP3 H180943 8.899 3.199 12.288 1.8533 -0.0584 1.3154 +56960TIP3 H280944 8.948 3.123 12.410 -1.0599 -0.9063 2.0220 +56961TIP3 OH280945 6.103 11.215 10.281 -0.3219 0.3650 0.3368 +56961TIP3 H180946 6.120 11.309 10.279 -2.7529 0.8790 0.6411 +56961TIP3 H280947 6.114 11.190 10.372 0.8513 0.2130 0.1679 +56962TIP3 OH280948 11.111 7.008 8.436 -0.3519 -0.5510 0.0637 +56962TIP3 H180949 11.027 7.012 8.482 -0.0984 -1.8981 0.6968 +56962TIP3 H280950 11.098 6.944 8.366 0.6047 -2.1697 1.2755 +56963TIP3 OH280951 6.138 5.024 10.773 -0.1324 -0.2954 -0.0212 +56963TIP3 H180952 6.072 5.055 10.711 1.7237 1.7289 -1.1297 +56963TIP3 H280953 6.110 5.061 10.857 -1.7455 -1.6526 0.1033 +56964TIP3 OH280954 7.393 3.083 9.532 0.2666 -0.0237 -0.2817 +56964TIP3 H180955 7.454 3.011 9.520 0.7770 0.5778 -1.5042 +56964TIP3 H280956 7.392 3.098 9.626 -0.0262 -1.7533 0.0202 +56965TIP3 OH280957 8.882 0.840 14.613 -0.2726 -0.1964 -0.0308 +56965TIP3 H180958 8.888 0.829 14.708 0.3385 -0.2735 -0.0769 +56965TIP3 H280959 8.942 0.775 14.577 1.2154 1.3205 -0.4021 +56966TIP3 OH280960 6.141 11.498 10.266 0.0403 0.2702 -0.4531 +56966TIP3 H180961 6.178 11.573 10.219 -0.2687 1.1154 0.6053 +56966TIP3 H280962 6.120 11.533 10.353 -1.4500 -0.6863 -0.3999 +56967TIP3 OH280963 9.267 8.908 13.603 0.3075 0.9617 -0.1507 +56967TIP3 H180964 9.222 8.986 13.636 0.6630 0.6616 1.0938 +56967TIP3 H280965 9.360 8.929 13.611 0.4178 0.0581 1.0875 +56968TIP3 OH280966 5.384 5.877 9.530 0.0750 0.1896 0.0692 +56968TIP3 H180967 5.391 5.929 9.449 1.5477 -1.5339 -0.9733 +56968TIP3 H280968 5.303 5.827 9.519 -0.5437 1.0807 0.3972 +56969TIP3 OH280969 9.264 11.266 8.683 0.1016 -0.0220 -0.5495 +56969TIP3 H180970 9.193 11.220 8.638 -0.9234 -0.3942 1.3692 +56969TIP3 H280971 9.220 11.325 8.745 1.4561 0.9967 -0.4971 +56970TIP3 OH280972 10.994 0.184 14.070 0.0032 0.6969 0.0251 +56970TIP3 H180973 11.058 0.115 14.057 0.9278 1.0005 2.4703 +56970TIP3 H280974 10.996 0.235 13.989 1.9996 0.0143 -0.3992 +56971TIP3 OH280975 11.522 0.297 8.983 -0.0603 0.2496 0.1341 +56971TIP3 H180976 11.456 0.232 8.961 0.6666 0.2847 -2.5274 +56971TIP3 H280977 11.499 0.374 8.929 1.5910 0.5655 -0.1856 +56972TIP3 OH280978 3.296 0.865 12.267 -0.3515 -0.4160 0.2688 +56972TIP3 H180979 3.372 0.911 12.301 0.3544 -2.0634 1.0357 +56972TIP3 H280980 3.236 0.857 12.341 0.9190 -3.4494 1.1432 +56973TIP3 OH280981 3.011 3.395 13.816 -0.2924 -0.1324 -0.2924 +56973TIP3 H180982 2.991 3.400 13.909 -2.0449 -0.0804 -0.6384 +56973TIP3 H280983 2.933 3.358 13.776 0.3783 -0.0541 -1.7680 +56974TIP3 OH280984 3.385 2.425 14.875 0.9960 -0.2754 -0.5117 +56974TIP3 H180985 3.361 2.518 14.869 -2.7052 -0.9551 0.7332 +56974TIP3 H280986 3.449 2.421 14.946 -1.7844 1.0680 2.3334 +56975TIP3 OH280987 1.724 6.032 12.164 0.3294 0.1214 -0.4685 +56975TIP3 H180988 1.735 6.052 12.258 -0.0761 -0.6844 -0.2412 +56975TIP3 H280989 1.813 6.014 12.134 0.1772 -2.8250 0.5430 +56976TIP3 OH280990 5.216 6.096 10.355 0.9997 0.8316 -0.0380 +56976TIP3 H180991 5.237 6.012 10.316 1.7779 1.5626 -1.2772 +56976TIP3 H280992 5.298 6.146 10.351 0.6516 1.5347 0.9920 +56977TIP3 OH280993 9.783 8.080 9.518 -0.0213 0.1582 0.1327 +56977TIP3 H180994 9.729 8.158 9.508 -1.2674 -0.6167 0.4887 +56977TIP3 H280995 9.720 8.009 9.531 1.0789 -0.8744 0.0397 +56978TIP3 OH280996 9.940 1.139 13.434 -0.2728 0.2825 0.0756 +56978TIP3 H180997 9.899 1.148 13.520 -2.3626 -0.4248 -0.7563 +56978TIP3 H280998 9.890 1.198 13.378 0.5629 0.1818 -0.8001 +56979TIP3 OH280999 8.981 7.956 13.738 0.4796 0.3589 -0.9843 +56979TIP3 H181000 8.982 7.900 13.815 -1.9846 1.1113 -0.3082 +56979TIP3 H281001 9.019 8.038 13.768 0.2650 0.3842 -0.7719 +56980TIP3 OH281002 6.549 7.882 10.707 -0.4760 -0.0825 0.0361 +56980TIP3 H181003 6.563 7.892 10.801 -0.6445 -0.4218 0.0995 +56980TIP3 H281004 6.588 7.798 10.686 -0.5116 -0.0438 -0.1825 +56981TIP3 OH281005 2.873 7.391 14.045 -0.1474 0.1205 -0.0352 +56981TIP3 H181006 2.968 7.398 14.051 0.0335 -1.6809 -0.0808 +56981TIP3 H281007 2.848 7.457 13.981 1.0821 0.5979 -0.0508 +56982TIP3 OH281008 1.103 3.504 8.687 0.0271 -0.1317 0.7001 +56982TIP3 H181009 1.010 3.492 8.708 -0.7846 1.8210 -1.3692 +56982TIP3 H281010 1.105 3.511 8.592 2.2985 0.0160 0.7231 +56983TIP3 OH281011 5.411 2.947 15.418 -0.0633 -0.5740 -0.2156 +56983TIP3 H181012 5.473 2.899 15.362 0.2108 0.0736 -0.4787 +56983TIP3 H281013 5.364 3.004 15.357 0.1894 0.0898 0.2034 +56984TIP3 OH281014 1.594 2.334 10.167 0.1812 -0.2419 -0.3523 +56984TIP3 H181015 1.633 2.312 10.082 -1.3681 -0.3156 -1.0793 +56984TIP3 H281016 1.536 2.260 10.186 0.3841 -0.1438 0.7009 +56985TIP3 OH281017 3.475 2.573 11.340 -0.2156 -0.4492 0.1989 +56985TIP3 H181018 3.390 2.550 11.379 -0.8475 0.3329 -0.6553 +56985TIP3 H281019 3.517 2.627 11.406 -0.8944 0.1205 0.1840 +56986TIP3 OH281020 1.981 6.461 11.542 0.1514 -0.0232 0.0603 +56986TIP3 H181021 2.026 6.517 11.605 -0.7547 -1.4011 2.0385 +56986TIP3 H281022 2.035 6.382 11.538 0.2406 0.0836 -0.9802 +56987TIP3 OH281023 10.326 1.102 9.180 -0.0862 -0.6387 -0.0574 +56987TIP3 H181024 10.362 1.014 9.192 -0.5782 -0.8956 -0.4567 +56987TIP3 H281025 10.238 1.088 9.145 0.0641 0.0201 -0.7317 +56988TIP3 OH281026 10.277 8.366 9.628 -0.0826 0.5293 0.2757 +56988TIP3 H181027 10.373 8.364 9.623 -0.0726 1.0973 0.2136 +56988TIP3 H281028 10.255 8.459 9.624 -0.6657 0.3705 -0.2678 +56989TIP3 OH281029 9.127 11.228 7.846 -0.7473 -0.4031 -0.3541 +56989TIP3 H181030 9.193 11.212 7.913 -1.8682 0.9303 1.1357 +56989TIP3 H281031 9.175 11.269 7.774 0.1052 0.2036 0.5438 +56990TIP3 OH281032 11.159 0.831 13.802 -0.2921 -0.0040 -0.0425 +56990TIP3 H181033 11.202 0.751 13.833 -1.5074 -1.0518 -0.9524 +56990TIP3 H281034 11.230 0.882 13.762 0.8791 0.3428 2.3039 +56991TIP3 OH281035 7.518 2.568 8.213 0.2777 0.3754 0.2073 +56991TIP3 H181036 7.477 2.491 8.254 0.9315 -0.0038 0.1552 +56991TIP3 H281037 7.540 2.624 8.287 0.4458 0.1929 0.2974 +56992TIP3 OH281038 9.840 8.852 12.351 0.2093 0.2095 0.1042 +56992TIP3 H181039 9.883 8.859 12.436 0.4958 -0.8705 0.0629 +56992TIP3 H281040 9.889 8.911 12.294 0.2437 0.6619 0.5953 +56993TIP3 OH281041 3.780 0.252 11.392 0.0639 0.0690 -0.2064 +56993TIP3 H181042 3.830 0.197 11.331 1.0218 -1.3844 1.7825 +56993TIP3 H281043 3.842 0.274 11.461 -0.8951 1.9688 0.1159 +56994TIP3 OH281044 2.894 10.490 10.077 -0.0782 -0.1627 -0.2486 +56994TIP3 H181045 2.834 10.525 10.143 1.4497 -0.0543 1.1406 +56994TIP3 H281046 2.888 10.552 10.004 -0.7118 0.5246 0.3712 +56995TIP3 OH281047 8.854 4.201 12.730 0.2052 0.2201 -0.4826 +56995TIP3 H181048 8.805 4.272 12.690 0.0829 -0.9648 -2.6368 +56995TIP3 H281049 8.930 4.190 12.673 0.8674 -0.5627 0.5222 +56996TIP3 OH281050 8.305 1.226 8.547 -0.1829 -0.0336 -0.1688 +56996TIP3 H181051 8.228 1.175 8.522 0.1456 0.5936 -2.8437 +56996TIP3 H281052 8.289 1.253 8.637 -2.3650 -1.1928 -0.1460 +56997TIP3 OH281053 3.098 7.944 13.244 -0.3674 -0.3541 0.3413 +56997TIP3 H181054 3.063 7.943 13.333 0.2676 -1.0203 0.5953 +56997TIP3 H281055 3.021 7.940 13.188 -0.7486 -0.6472 0.8716 +56998TIP3 OH281056 4.251 0.904 12.865 -0.3245 -0.0963 0.8449 +56998TIP3 H181057 4.345 0.910 12.852 -0.2383 0.8335 1.7528 +56998TIP3 H281058 4.215 0.892 12.777 0.4964 1.6980 0.2196 +56999TIP3 OH281059 1.528 0.371 14.233 -0.4968 0.0616 -0.5192 +56999TIP3 H181060 1.567 0.426 14.301 0.5665 -1.3028 0.0271 +56999TIP3 H281061 1.434 0.384 14.243 -0.4984 -1.2950 2.3428 +57000TIP3 OH281062 8.401 6.730 12.532 0.0323 0.0648 0.0522 +57000TIP3 H181063 8.435 6.798 12.590 0.3442 0.1099 -0.1794 +57000TIP3 H281064 8.323 6.769 12.492 0.0769 0.1989 0.0954 +57001TIP3 OH281065 8.128 7.198 9.033 0.0105 -0.3927 0.3442 +57001TIP3 H181066 8.116 7.120 9.087 -1.2299 -1.3299 -1.1808 +57001TIP3 H281067 8.222 7.200 9.014 0.3514 -0.4311 1.9125 +57002TIP3 OH281068 5.271 2.254 12.936 0.0077 -0.8717 -0.0499 +57002TIP3 H181069 5.188 2.254 12.888 0.5964 0.6125 -1.1824 +57002TIP3 H281070 5.289 2.347 12.951 1.6917 -1.1332 -0.2744 +57003TIP3 OH281071 7.798 6.072 13.138 0.0755 0.0406 -0.1490 +57003TIP3 H181072 7.711 6.035 13.149 0.6269 -1.2365 0.1113 +57003TIP3 H281073 7.783 6.166 13.126 -1.3278 -0.1679 -0.1963 +57004TIP3 OH281074 10.527 1.526 8.950 -0.0447 0.2274 -0.2125 +57004TIP3 H181075 10.473 1.455 8.983 -1.3108 2.5309 3.1750 +57004TIP3 H281076 10.616 1.505 8.981 -0.5672 0.4445 1.5681 +57005TIP3 OH281077 0.777 4.623 8.341 0.0899 0.1874 -0.6363 +57005TIP3 H181078 0.725 4.696 8.309 0.5283 1.1107 0.6866 +57005TIP3 H281079 0.765 4.624 8.436 -0.6909 -2.0884 -0.6406 +57006TIP3 OH281080 9.792 7.338 13.957 -0.0601 0.5382 0.1065 +57006TIP3 H181081 9.703 7.328 13.989 0.6763 -0.1376 2.0991 +57006TIP3 H281082 9.787 7.412 13.895 -1.4334 2.7638 2.6447 +57007TIP3 OH281083 4.262 2.221 8.539 0.4432 -0.2517 -0.5783 +57007TIP3 H181084 4.235 2.212 8.447 0.2883 0.0410 -0.5618 +57007TIP3 H281085 4.204 2.288 8.575 1.2986 0.5212 -0.5879 +57008TIP3 OH281086 8.291 4.818 14.864 -0.1478 0.8085 -0.0444 +57008TIP3 H181087 8.374 4.828 14.911 1.3616 0.8133 -2.5015 +57008TIP3 H281088 8.233 4.882 14.904 0.4325 -0.3086 2.8383 +57009TIP3 OH281089 0.996 7.624 13.363 0.4832 0.3553 0.5295 +57009TIP3 H181090 1.031 7.617 13.452 0.9703 0.2336 0.3307 +57009TIP3 H281091 1.044 7.697 13.325 2.4570 -1.4326 -0.6180 +57010TIP3 OH281092 0.228 8.677 10.020 0.4406 -0.4404 0.2220 +57010TIP3 H181093 0.182 8.748 9.974 0.1112 -0.4248 0.5711 +57010TIP3 H281094 0.205 8.598 9.970 1.3184 -0.2305 -0.5461 +57011TIP3 OH281095 4.236 10.029 10.105 0.0690 -0.6453 0.3938 +57011TIP3 H181096 4.215 10.121 10.121 0.8003 -0.8002 2.5678 +57011TIP3 H281097 4.209 9.984 10.185 0.9658 -2.1130 -0.0895 +57012TIP3 OH281098 9.676 7.469 12.716 -0.0680 0.1034 -0.0557 +57012TIP3 H181099 9.608 7.531 12.690 1.3884 1.5970 -0.5034 +57012TIP3 H281100 9.661 7.454 12.809 -1.1633 0.1772 -0.2066 +57013TIP3 OH281101 10.755 0.904 12.013 0.3106 -0.0954 -0.7256 +57013TIP3 H181102 10.659 0.907 12.014 0.3279 0.4132 0.6763 +57013TIP3 H281103 10.777 0.883 11.922 -1.1285 -0.3521 -1.0367 +57014TIP3 OH281104 3.538 5.915 13.658 -0.1562 0.1362 -0.6528 +57014TIP3 H181105 3.623 5.949 13.629 -0.1554 1.2264 0.5204 +57014TIP3 H281106 3.501 5.872 13.581 1.2206 0.1197 -1.3274 +57015TIP3 OH281107 2.069 8.681 9.527 0.0163 0.3727 0.3096 +57015TIP3 H181108 2.130 8.736 9.576 -0.3915 0.8733 0.2706 +57015TIP3 H281109 2.124 8.636 9.463 0.2944 1.1517 -0.0174 +57016TIP3 OH281110 4.390 3.968 14.996 0.1702 -0.5386 -0.1659 +57016TIP3 H181111 4.448 3.907 15.040 -0.3014 -1.5309 -0.8950 +57016TIP3 H281112 4.406 3.955 14.903 0.8471 1.2241 -0.3377 +57017TIP3 OH281113 6.576 9.424 11.175 0.0711 0.3702 -0.8851 +57017TIP3 H181114 6.626 9.496 11.213 0.4212 -0.6490 0.6628 +57017TIP3 H281115 6.631 9.347 11.188 -0.4750 -0.2566 -2.1449 +57018TIP3 OH281116 1.246 0.415 14.700 -0.6135 0.1979 0.2412 +57018TIP3 H181117 1.150 0.413 14.703 -0.7584 2.9892 0.0102 +57018TIP3 H281118 1.272 0.420 14.792 -0.6145 -1.4315 0.3490 +57019TIP3 OH281119 3.194 7.348 12.124 -0.1080 0.1839 -0.2874 +57019TIP3 H181120 3.157 7.410 12.187 0.4458 0.2426 -0.0104 +57019TIP3 H281121 3.156 7.374 12.040 -2.7073 -1.3438 0.2990 +57020TIP3 OH281122 8.826 6.703 7.918 -0.3444 0.2531 0.3393 +57020TIP3 H181123 8.829 6.687 7.824 -1.6382 0.5476 0.2277 +57020TIP3 H281124 8.915 6.685 7.948 0.1284 0.3070 -0.9551 +57021TIP3 OH281125 8.603 9.960 14.391 0.3288 -0.1224 -0.1385 +57021TIP3 H181126 8.647 9.880 14.362 1.2776 0.3828 -0.1485 +57021TIP3 H281127 8.533 9.974 14.327 -0.3886 -1.3882 0.3413 +57022TIP3 OH281128 4.418 5.447 13.821 0.5739 0.1469 0.5262 +57022TIP3 H181129 4.484 5.490 13.766 1.8202 -1.2012 0.8820 +57022TIP3 H281130 4.450 5.357 13.830 -2.1028 -1.0346 -0.5354 +57023TIP3 OH281131 3.799 7.397 11.073 0.2165 -0.2588 0.2064 +57023TIP3 H181132 3.822 7.490 11.075 -0.8600 -0.0011 1.0313 +57023TIP3 H281133 3.884 7.352 11.075 0.7338 0.6719 2.7746 +57024TIP3 OH281134 6.154 9.022 12.386 -0.2986 -0.1284 -0.4345 +57024TIP3 H181135 6.237 9.045 12.426 -0.0257 -0.1189 -1.0025 +57024TIP3 H281136 6.163 8.930 12.363 -0.6880 -0.3048 0.0846 +57025TIP3 OH281137 9.412 7.608 9.407 -0.7589 -0.5025 -0.1189 +57025TIP3 H181138 9.484 7.604 9.344 -2.1657 -0.2061 -1.8052 +57025TIP3 H281139 9.339 7.565 9.363 -1.8611 -0.0818 1.2255 +57026TIP3 OH281140 7.958 2.696 9.353 0.4018 0.0721 0.1821 +57026TIP3 H181141 8.025 2.747 9.400 -0.2061 -0.3063 1.5110 +57026TIP3 H281142 7.978 2.605 9.374 -0.1577 -0.0752 0.0933 +57027TIP3 OH281143 0.614 9.955 10.564 -0.0725 0.1460 0.0811 +57027TIP3 H181144 0.582 9.884 10.620 0.2705 -1.1827 -1.3074 +57027TIP3 H281145 0.623 9.914 10.477 -2.1100 2.4784 -1.3707 +57028TIP3 OH281146 1.890 3.224 10.678 -0.3487 0.8192 -0.2708 +57028TIP3 H181147 1.839 3.189 10.606 -0.8288 -1.8330 1.2363 +57028TIP3 H281148 1.981 3.216 10.649 -0.5611 0.3465 -0.8223 +57029TIP3 OH281149 7.497 8.661 14.404 0.0172 -0.6701 -0.5522 +57029TIP3 H181150 7.407 8.639 14.429 -0.3236 0.9330 -0.2374 +57029TIP3 H281151 7.506 8.629 14.315 -0.4080 -2.0472 -0.1288 +57030TIP3 OH281152 10.776 0.672 11.620 -0.2141 -0.1463 -0.4042 +57030TIP3 H181153 10.690 0.650 11.657 -0.4557 0.4054 -0.6281 +57030TIP3 H281154 10.838 0.622 11.673 -0.3957 1.8512 1.8983 +57031TIP3 OH281155 3.748 1.834 12.802 -0.2460 0.1860 -0.2107 +57031TIP3 H181156 3.769 1.872 12.717 3.2393 1.5893 1.0656 +57031TIP3 H281157 3.829 1.790 12.829 -1.5102 -0.9700 2.0034 +57032TIP3 OH281158 1.063 8.813 10.706 -0.0200 -0.6301 0.2667 +57032TIP3 H181159 1.128 8.786 10.770 -0.0426 -0.8816 0.1824 +57032TIP3 H281160 1.096 8.896 10.672 0.8509 -1.2982 -0.6063 +57033TIP3 OH281161 6.245 7.505 8.811 -0.1433 0.3751 0.2167 +57033TIP3 H181162 6.246 7.485 8.905 0.2837 -0.2870 0.0793 +57033TIP3 H281163 6.154 7.495 8.785 -1.4657 5.7755 1.6013 +57034TIP3 OH281164 0.063 8.140 12.922 -0.2068 -0.2358 0.5346 +57034TIP3 H181165 -0.008 8.204 12.909 -0.6970 -0.8631 0.0083 +57034TIP3 H281166 0.021 8.068 12.970 0.5501 0.1877 1.8831 +57035TIP3 OH281167 9.647 2.537 14.204 0.2745 0.0615 -0.7644 +57035TIP3 H181168 9.741 2.522 14.209 0.4104 1.1205 0.1761 +57035TIP3 H281169 9.639 2.622 14.160 -0.1019 1.1518 1.2651 +57036TIP3 OH281170 5.305 6.984 8.638 -0.3020 0.3959 0.1292 +57036TIP3 H181171 5.211 6.984 8.618 -0.3962 3.8073 0.0082 +57036TIP3 H281172 5.309 6.992 8.733 -0.2155 1.9304 0.0174 +57037TIP3 OH281173 8.952 8.206 8.671 -1.0163 0.8331 -0.3024 +57037TIP3 H181174 8.912 8.123 8.694 -0.2570 0.7912 1.0288 +57037TIP3 H281175 8.928 8.265 8.742 0.8616 0.9114 0.3450 +57038TIP3 OH281176 0.173 11.563 10.028 0.1460 -0.4717 0.1243 +57038TIP3 H181177 0.252 11.548 9.976 -1.3331 -1.3383 -1.9858 +57038TIP3 H281178 0.192 11.523 10.112 1.4929 -1.8253 -0.7806 +57039TIP3 OH281179 4.717 5.856 12.956 0.2854 0.5987 0.0186 +57039TIP3 H181180 4.667 5.935 12.973 0.4691 0.5952 0.6087 +57039TIP3 H281181 4.791 5.861 13.017 -0.9794 -1.1969 1.8121 +57040TIP3 OH281182 0.702 5.269 9.332 0.0351 0.4500 0.2097 +57040TIP3 H181183 0.737 5.344 9.284 0.3771 -0.5749 -1.2354 +57040TIP3 H281184 0.762 5.197 9.311 -0.5656 -0.3505 1.1378 +57041TIP3 OH281185 1.016 11.326 9.769 0.2814 -0.1985 0.2893 +57041TIP3 H181186 0.951 11.276 9.720 2.1899 -2.0154 -0.5620 +57041TIP3 H281187 1.015 11.413 9.730 -1.3077 -0.3048 0.0343 +57042TIP3 OH281188 9.556 6.145 8.902 -0.4288 0.2240 -0.2143 +57042TIP3 H181189 9.493 6.077 8.927 -1.1733 0.8729 -0.3035 +57042TIP3 H281190 9.513 6.227 8.924 1.0033 0.6555 1.1464 +57043TIP3 OH281191 6.332 2.049 11.630 -0.1856 0.1059 -0.2531 +57043TIP3 H181192 6.324 1.976 11.569 -2.0978 0.9566 -1.1143 +57043TIP3 H281193 6.243 2.082 11.640 0.3517 1.1820 1.5684 +57044TIP3 OH281194 0.085 7.317 9.369 0.7566 -0.4761 -0.6014 +57044TIP3 H181195 0.128 7.402 9.366 0.5919 -0.2724 1.3921 +57044TIP3 H281196 0.121 7.269 9.294 0.3429 1.5475 -2.1641 +57045TIP3 OH281197 10.722 1.512 14.082 -0.3275 -0.4799 0.2687 +57045TIP3 H181198 10.665 1.558 14.144 -0.0275 -0.5450 0.5940 +57045TIP3 H281199 10.752 1.434 14.129 0.5599 -0.1061 0.3375 +57046TIP3 OH281200 5.844 7.909 13.112 -0.4147 0.2269 0.3134 +57046TIP3 H181201 5.906 7.919 13.040 0.2591 -0.4244 0.7976 +57046TIP3 H281202 5.851 7.991 13.161 -0.5818 0.5073 -0.1189 +57047TIP3 OH281203 5.161 1.670 11.755 -0.0514 0.2038 -0.2483 +57047TIP3 H181204 5.074 1.641 11.728 -0.3422 -0.9130 1.6877 +57047TIP3 H281205 5.180 1.618 11.833 0.9678 2.6835 1.2940 +57048TIP3 OH281206 9.020 9.555 9.571 0.3066 -0.2791 -0.1981 +57048TIP3 H181207 9.056 9.550 9.660 -1.3693 1.5237 0.6506 +57048TIP3 H281208 9.088 9.598 9.520 0.7902 -0.1796 0.5139 +57049TIP3 OH281209 10.732 4.783 9.008 0.6917 -0.0217 -0.3339 +57049TIP3 H181210 10.684 4.812 8.930 1.5965 0.7789 -0.6142 +57049TIP3 H281211 10.687 4.704 9.036 -0.2157 0.1949 -1.1315 +57050TIP3 OH281212 7.368 10.520 7.147 -0.8085 0.0678 -0.4109 +57050TIP3 H181213 7.386 10.444 7.203 -1.4129 0.6122 0.5582 +57050TIP3 H281214 7.357 10.484 7.059 0.7070 -0.7480 -0.2891 +57051TIP3 OH281215 1.306 11.476 8.722 -0.0366 -0.0583 -0.2005 +57051TIP3 H181216 1.279 11.532 8.795 -0.7069 -0.7769 0.1239 +57051TIP3 H281217 1.344 11.399 8.764 -0.8914 -0.7070 -0.5791 +57052TIP3 OH281218 4.543 8.272 8.194 0.2963 0.0164 0.7157 +57052TIP3 H181219 4.592 8.317 8.263 -0.5380 1.4076 0.4467 +57052TIP3 H281220 4.564 8.180 8.206 0.8093 0.3010 2.3242 +57053TIP3 OH281221 2.792 7.699 9.942 -0.2879 -0.2610 -0.4069 +57053TIP3 H181222 2.789 7.726 9.850 0.3850 -1.7064 -0.8758 +57053TIP3 H281223 2.848 7.621 9.943 1.1173 0.6860 1.4830 +57054TIP3 OH281224 11.171 11.373 8.285 0.8239 -0.0752 0.0871 +57054TIP3 H181225 11.128 11.437 8.341 1.2565 -0.7039 1.1695 +57054TIP3 H281226 11.110 11.358 8.213 0.1005 0.4825 0.5766 +57055TIP3 OH281227 10.634 4.920 13.653 -0.1893 0.3636 0.4595 +57055TIP3 H181228 10.713 4.883 13.613 -0.6662 -0.3687 0.1815 +57055TIP3 H281229 10.632 5.011 13.623 1.1961 0.7531 1.4491 +57056TIP3 OH281230 3.745 4.189 10.112 -0.5604 0.1630 -0.5356 +57056TIP3 H181231 3.713 4.212 10.025 -0.9345 -0.9838 -0.7205 +57056TIP3 H281232 3.681 4.126 10.145 0.7978 -1.1835 -0.3740 +57057TIP3 OH281233 7.955 3.747 7.723 0.1481 -0.2022 -0.2913 +57057TIP3 H181234 7.992 3.740 7.635 -1.8535 -1.0774 -1.1294 +57057TIP3 H281235 7.946 3.841 7.738 -0.1116 -0.0577 -1.3015 +57058TIP3 OH281236 1.854 4.690 11.637 0.0855 -0.3925 0.3604 +57058TIP3 H181237 1.907 4.718 11.711 -0.0313 1.2529 -0.1456 +57058TIP3 H281238 1.885 4.601 11.618 1.9124 0.1291 0.7452 +57059TIP3 OH281239 1.096 9.055 9.905 -0.7864 0.4012 -0.2911 +57059TIP3 H181240 1.150 8.990 9.948 0.2443 0.6747 -1.1402 +57059TIP3 H281241 1.148 9.135 9.905 -0.7685 0.4262 -1.9630 +57060TIP3 OH281242 0.479 10.811 11.598 -0.5416 0.1621 -0.2227 +57060TIP3 H181243 0.478 10.896 11.553 0.3465 0.7834 0.8804 +57060TIP3 H281244 0.569 10.801 11.627 -0.9128 -0.6147 0.6912 +57061TIP3 OH281245 6.241 8.815 8.274 -0.1643 0.7346 0.1665 +57061TIP3 H181246 6.187 8.741 8.299 0.6448 0.3694 0.8851 +57061TIP3 H281247 6.184 8.868 8.217 -0.4550 -0.8957 -1.1470 +57062TIP3 OH281248 6.435 9.601 7.845 -0.4645 -0.2402 -0.4989 +57062TIP3 H181249 6.495 9.539 7.887 -0.5508 -0.8721 -1.2870 +57062TIP3 H281250 6.491 9.674 7.819 -0.1683 -0.4804 -0.5435 +57063TIP3 OH281251 2.598 2.230 12.396 -0.2214 -0.0078 0.2058 +57063TIP3 H181252 2.675 2.229 12.454 0.5619 0.9624 -0.7693 +57063TIP3 H281253 2.555 2.146 12.413 2.2233 -1.5825 -0.7313 +57064TIP3 OH281254 9.072 0.836 12.578 -0.5941 -0.4241 -0.1235 +57064TIP3 H181255 9.032 0.810 12.495 -0.8071 -1.3940 0.2662 +57064TIP3 H281256 9.030 0.780 12.643 1.3175 -1.4430 0.3169 +57065TIP3 OH281257 9.185 4.637 14.016 -0.3892 0.3394 -0.8476 +57065TIP3 H181258 9.231 4.719 13.998 -1.9755 1.8786 1.5224 +57065TIP3 H281259 9.101 4.664 14.052 -1.5766 -2.3765 -1.2923 +57066TIP3 OH281260 0.360 7.260 13.501 -0.2059 -0.8731 -0.0253 +57066TIP3 H181261 0.413 7.306 13.567 -0.0620 -1.0570 -0.0101 +57066TIP3 H281262 0.273 7.256 13.539 -0.9964 1.9846 -1.2598 +57067TIP3 OH281263 8.461 4.548 11.589 1.3175 -0.2687 -0.4323 +57067TIP3 H181264 8.526 4.520 11.525 1.8878 -0.2268 0.1118 +57067TIP3 H281265 8.390 4.586 11.537 0.9850 -1.7757 -1.1261 +57068TIP3 OH281266 2.212 8.717 8.888 -0.6923 0.7393 0.0859 +57068TIP3 H181267 2.269 8.642 8.872 0.9101 2.0306 -0.6231 +57068TIP3 H281268 2.131 8.696 8.841 -0.1657 -0.3978 -0.3517 +57069TIP3 OH281269 3.348 5.746 10.315 -0.3939 0.4770 0.2477 +57069TIP3 H181270 3.438 5.717 10.327 -0.6280 0.3164 1.7363 +57069TIP3 H281271 3.349 5.791 10.230 1.1072 0.5966 0.3003 +57070TIP3 OH281272 3.363 6.091 14.475 0.1006 -0.1925 1.0034 +57070TIP3 H181273 3.317 6.007 14.484 -0.8431 0.4255 2.1855 +57070TIP3 H281274 3.323 6.131 14.397 0.1514 -0.5918 0.7698 +57071TIP3 OH281275 4.672 8.066 14.453 0.2479 0.3457 -0.6121 +57071TIP3 H181276 4.691 8.075 14.546 -0.3480 -1.0415 -0.3308 +57071TIP3 H281277 4.595 8.008 14.450 0.4542 0.1166 -1.9696 +57072TIP3 OH281278 7.529 3.561 13.919 -0.4226 -0.1389 -0.2939 +57072TIP3 H181279 7.524 3.581 13.825 -2.0249 -0.1647 -0.2289 +57072TIP3 H281280 7.491 3.637 13.962 -0.4734 -0.4892 0.2894 +57073TIP3 OH281281 6.559 9.440 14.254 -0.7964 -0.2696 0.3709 +57073TIP3 H181282 6.570 9.391 14.172 -1.5732 0.0858 0.0441 +57073TIP3 H281283 6.622 9.511 14.248 -0.4907 -0.5425 0.3143 +57074TIP3 OH281284 9.846 11.481 10.012 -0.2750 -0.1229 -0.0660 +57074TIP3 H181285 9.768 11.511 9.966 -0.6466 1.8341 1.7086 +57074TIP3 H281286 9.813 11.431 10.086 0.1741 -0.1548 0.1174 +57075TIP3 OH281287 3.531 8.597 10.425 0.3088 0.6442 0.2298 +57075TIP3 H181288 3.566 8.652 10.355 -0.5455 0.3734 -0.4219 +57075TIP3 H281289 3.583 8.621 10.502 2.0823 0.1090 -0.7353 +57076TIP3 OH281290 9.531 8.682 9.775 0.0816 -0.1852 0.1848 +57076TIP3 H181291 9.552 8.611 9.714 1.6207 -1.9752 2.6122 +57076TIP3 H281292 9.454 8.651 9.822 0.1229 0.2315 0.5299 +57077TIP3 OH281293 1.653 7.045 13.699 0.1690 -0.3978 -0.1868 +57077TIP3 H181294 1.682 7.007 13.616 -0.0958 -1.7884 0.3144 +57077TIP3 H281295 1.602 6.975 13.740 -2.7651 1.4286 -0.4247 +57078TIP3 OH281296 5.355 0.489 15.478 0.1227 0.2462 -0.5262 +57078TIP3 H181297 5.381 0.579 15.461 2.2786 -0.0164 1.0080 +57078TIP3 H281298 5.381 0.472 15.568 -1.7226 -1.4392 -0.2218 +57079TIP3 OH281299 8.216 8.144 11.953 -0.5671 0.1602 -0.3181 +57079TIP3 H181300 8.308 8.132 11.979 -0.0743 -0.9429 -2.3544 +57079TIP3 H281301 8.175 8.186 12.028 0.6829 -2.9208 2.2959 +57080TIP3 OH281302 0.024 0.719 8.900 -0.5924 0.5386 -0.2204 +57080TIP3 H181303 0.096 0.677 8.852 -0.1209 1.2013 -0.1092 +57080TIP3 H281304 -0.053 0.666 8.880 0.2560 -1.3422 1.1720 +57081TIP3 OH281305 9.138 4.620 10.479 -0.6705 0.5659 -0.1379 +57081TIP3 H181306 9.164 4.660 10.396 0.1585 -0.1686 -0.2423 +57081TIP3 H281307 9.073 4.681 10.515 0.3836 1.8930 -0.3968 +57082TIP3 OH281308 4.486 10.748 10.293 -0.0317 -0.0635 -0.5906 +57082TIP3 H181309 4.395 10.721 10.309 -0.2624 -0.1837 -1.9530 +57082TIP3 H281310 4.484 10.786 10.205 1.4510 -1.0297 -1.0671 +57083TIP3 OH281311 10.177 3.508 14.858 0.1552 0.0483 0.0359 +57083TIP3 H181312 10.188 3.516 14.953 0.1226 -0.1663 0.0603 +57083TIP3 H281313 10.090 3.543 14.841 -0.8480 -2.1026 0.4160 +57084TIP3 OH281314 10.203 8.120 10.326 -0.1099 -0.3914 0.1985 +57084TIP3 H181315 10.215 8.150 10.415 -0.0381 0.5710 -0.1312 +57084TIP3 H281316 10.123 8.067 10.329 0.0038 -0.5375 0.8619 +57085TIP3 OH281317 5.132 6.079 11.080 0.1365 -0.0099 -0.1235 +57085TIP3 H181318 5.039 6.080 11.057 -0.1313 2.2008 0.8395 +57085TIP3 H281319 5.133 6.066 11.175 0.7621 0.9219 0.0092 +57086TIP3 OH281320 9.893 4.012 9.493 -0.1419 0.0140 0.1823 +57086TIP3 H181321 9.912 4.059 9.412 -0.9608 -0.4560 -0.2931 +57086TIP3 H281322 9.801 3.988 9.486 -0.2799 0.1379 1.3462 +57087TIP3 OH281323 9.934 0.791 12.806 0.0823 -0.5736 -0.6557 +57087TIP3 H181324 9.972 0.869 12.765 0.1094 -0.0184 0.3842 +57087TIP3 H281325 10.002 0.724 12.798 1.0650 0.2299 0.6338 +57088TIP3 OH281326 0.407 1.926 11.139 0.1786 -0.1776 -0.1570 +57088TIP3 H181327 0.468 1.862 11.100 0.2525 -0.6188 0.6635 +57088TIP3 H281328 0.345 1.872 11.188 0.3198 0.3950 0.6544 +57089TIP3 OH281329 8.985 4.222 15.043 -0.2344 -0.2469 0.1459 +57089TIP3 H181330 9.002 4.266 14.960 0.3279 -0.6716 0.0264 +57089TIP3 H281331 9.001 4.129 15.025 -0.5107 -0.3956 0.6236 +57090TIP3 OH281332 7.188 8.076 9.585 -0.0393 0.2514 0.2882 +57090TIP3 H181333 7.167 8.047 9.496 0.2865 0.1317 0.2484 +57090TIP3 H281334 7.108 8.060 9.635 -1.0426 2.4843 -0.4773 +57091TIP3 OH281335 9.873 9.661 12.585 -0.0322 0.0054 -0.0836 +57091TIP3 H181336 9.939 9.635 12.520 -0.7116 1.1431 -1.2967 +57091TIP3 H281337 9.790 9.650 12.539 -0.4596 2.1592 0.0886 +57092TIP3 OH281338 2.814 11.499 13.135 0.6142 -0.0832 -0.0547 +57092TIP3 H181339 2.788 11.453 13.215 0.0135 0.3005 -0.0222 +57092TIP3 H281340 2.799 11.592 13.155 -0.5184 -0.0568 -0.9633 +57093TIP3 OH281341 7.879 7.295 12.634 -0.7231 -0.5641 -0.5947 +57093TIP3 H181342 7.805 7.354 12.616 0.5746 1.2128 -0.4619 +57093TIP3 H281343 7.873 7.228 12.566 -0.8282 1.1621 -2.3918 +57094TIP3 OH281344 8.508 5.678 10.988 0.6089 0.1441 0.1243 +57094TIP3 H181345 8.593 5.711 11.018 0.2613 0.4376 0.8080 +57094TIP3 H281346 8.448 5.698 11.060 0.1226 -0.8233 0.0006 +57095TIP3 OH281347 4.682 10.476 12.499 0.6974 0.0508 0.2036 +57095TIP3 H181348 4.713 10.488 12.410 -2.2424 2.3548 -0.6824 +57095TIP3 H281349 4.740 10.530 12.553 3.2139 -2.2450 0.0223 +57096TIP3 OH281350 1.296 4.378 11.849 -0.1003 -0.3632 0.1419 +57096TIP3 H181351 1.293 4.470 11.873 -0.3292 -0.2064 -0.4689 +57096TIP3 H281352 1.207 4.346 11.861 0.0862 -0.6322 0.8298 +57097TIP3 OH281353 5.958 4.819 13.733 -0.2355 0.4856 0.4273 +57097TIP3 H181354 5.941 4.731 13.768 0.0132 -0.6777 -2.1069 +57097TIP3 H281355 6.029 4.853 13.788 1.7633 -2.1721 -0.2704 +57098TIP3 OH281356 5.136 2.151 15.593 -0.2323 -0.4164 0.0539 +57098TIP3 H181357 5.208 2.214 15.602 0.2255 -0.3818 -2.7464 +57098TIP3 H281358 5.091 2.154 15.677 2.7374 -0.0875 1.8083 +57099TIP3 OH281359 3.446 7.956 11.790 0.4269 0.5976 -0.4900 +57099TIP3 H181360 3.429 7.944 11.697 1.6452 -1.2410 -0.5205 +57099TIP3 H281361 3.536 7.928 11.803 -0.2174 -0.8318 1.4973 +57100TIP3 OH281362 8.143 7.342 12.930 0.3116 -0.7008 -0.0025 +57100TIP3 H181363 8.178 7.425 12.961 0.8264 -0.7162 -0.5177 +57100TIP3 H281364 8.052 7.341 12.961 0.5134 -0.2751 0.6210 +57101TIP3 OH281365 2.874 7.234 13.560 0.0397 -0.0076 0.3707 +57101TIP3 H181366 2.964 7.228 13.530 -0.1746 -1.2301 -0.1071 +57101TIP3 H281367 2.830 7.290 13.494 0.3967 0.4398 0.5082 +57102TIP3 OH281368 1.488 11.419 10.115 -0.5418 -0.0690 -0.1410 +57102TIP3 H181369 1.560 11.423 10.178 -1.5252 0.6485 0.9711 +57102TIP3 H281370 1.432 11.493 10.138 -2.4117 -1.4770 -0.0158 +57103TIP3 OH281371 7.854 11.412 8.567 -0.7500 0.4572 0.4495 +57103TIP3 H181372 7.886 11.369 8.488 0.3704 -0.2026 1.2305 +57103TIP3 H281373 7.782 11.357 8.598 0.9387 -1.1864 1.6759 +57104TIP3 OH281374 4.402 7.189 9.475 0.7633 0.2091 -0.2261 +57104TIP3 H181375 4.435 7.279 9.469 0.0112 0.5205 0.1565 +57104TIP3 H281376 4.382 7.177 9.567 -3.8512 1.4349 -0.8229 +57105TIP3 OH281377 8.122 8.447 11.934 0.1370 0.1163 1.0048 +57105TIP3 H181378 8.139 8.514 11.868 0.9085 -0.3490 0.7223 +57105TIP3 H281379 8.182 8.468 12.006 0.7830 -0.5878 0.6825 +57106TIP3 OH281380 10.396 2.516 11.314 0.2883 0.8274 -0.4507 +57106TIP3 H181381 10.487 2.544 11.313 0.2332 1.0446 -1.7603 +57106TIP3 H281382 10.395 2.433 11.266 0.4127 -1.4972 3.1627 +57107TIP3 OH281383 2.304 8.860 13.388 0.0506 0.1600 -0.4322 +57107TIP3 H181384 2.220 8.904 13.375 -0.3697 0.0405 1.6048 +57107TIP3 H281385 2.328 8.878 13.479 1.7851 -0.5954 -0.6818 +57108TIP3 OH281386 4.076 9.219 12.274 -0.5515 0.2199 0.2887 +57108TIP3 H181387 4.042 9.139 12.235 -1.0312 0.8336 -0.5982 +57108TIP3 H281388 4.171 9.210 12.269 -0.6008 -0.3973 0.4251 +57109TIP3 OH281389 2.447 10.373 11.200 0.2384 -0.0830 0.1233 +57109TIP3 H181390 2.472 10.405 11.114 -1.1528 1.2508 0.1684 +57109TIP3 H281391 2.407 10.287 11.183 1.8489 -0.7960 -0.2761 +57110TIP3 OH281392 8.929 10.385 10.891 0.9730 0.3499 -0.2187 +57110TIP3 H181393 8.862 10.379 10.823 0.9737 0.3223 -0.2169 +57110TIP3 H281394 8.993 10.447 10.856 -0.1235 2.0478 0.6841 +57111TIP3 OH281395 8.477 10.304 10.416 0.4144 -0.0453 0.2947 +57111TIP3 H181396 8.440 10.392 10.429 1.3009 0.6040 -1.2449 +57111TIP3 H281397 8.569 10.314 10.441 0.2199 -0.9235 1.4303 +57112TIP3 OH281398 10.103 5.931 12.099 0.1005 -0.4938 -0.2083 +57112TIP3 H181399 10.019 5.908 12.139 -1.2842 -0.4130 -2.8368 +57112TIP3 H281400 10.096 5.898 12.009 2.8157 -0.2543 -0.5963 +57113TIP3 OH281401 7.352 9.029 12.454 -0.1130 -0.0873 0.1079 +57113TIP3 H181402 7.357 9.078 12.372 0.4985 -0.6595 -0.2095 +57113TIP3 H281403 7.289 8.960 12.437 0.7885 -0.8406 -0.2356 +57114TIP3 OH281404 5.536 9.655 13.616 -0.0972 -0.6553 0.4307 +57114TIP3 H181405 5.462 9.657 13.676 -1.1543 1.3188 -0.8160 +57114TIP3 H281406 5.507 9.600 13.544 -0.1960 -0.2679 0.1663 +57115TIP3 OH281407 3.364 6.839 9.324 0.4703 -0.3196 -0.4482 +57115TIP3 H181408 3.351 6.848 9.419 -2.1861 -0.6705 -0.6935 +57115TIP3 H281409 3.297 6.896 9.286 0.1663 -1.7210 -2.0921 +57116TIP3 OH281410 3.648 4.351 13.648 0.4638 -0.5293 0.3288 +57116TIP3 H181411 3.577 4.415 13.653 2.5337 2.0080 -0.5785 +57116TIP3 H281412 3.702 4.368 13.724 1.9004 -0.0626 -0.7507 +57117TIP3 OH281413 0.968 7.574 10.261 0.0699 -0.3850 -0.1570 +57117TIP3 H181414 0.963 7.559 10.166 -0.3300 1.0979 -0.3995 +57117TIP3 H281415 0.973 7.486 10.299 0.0412 -1.0156 -1.5387 +57118TIP3 OH281416 5.711 11.185 9.984 0.0282 0.5110 -0.4135 +57118TIP3 H181417 5.723 11.273 10.020 -0.3872 1.2289 -1.9635 +57118TIP3 H281418 5.639 11.148 10.035 0.7374 0.7280 0.8012 +57119TIP3 OH281419 9.033 7.324 13.089 -0.0108 0.1422 0.0637 +57119TIP3 H181420 9.104 7.360 13.035 -0.0954 -0.3192 -0.3731 +57119TIP3 H281421 9.048 7.359 13.176 1.2405 -0.6069 0.1636 +57120TIP3 OH281422 5.845 4.487 7.699 0.1230 0.3330 0.2604 +57120TIP3 H181423 5.781 4.421 7.675 0.8253 0.3496 -1.8768 +57120TIP3 H281424 5.812 4.525 7.780 -0.6719 -2.1154 1.1481 +57121TIP3 OH281425 2.789 10.474 13.116 -0.1863 0.4490 -0.1571 +57121TIP3 H181426 2.842 10.551 13.094 -0.5746 0.1527 -2.3486 +57121TIP3 H281427 2.847 10.419 13.169 0.7715 1.3180 -0.2707 +57122TIP3 OH281428 1.909 8.619 8.892 0.7090 0.0773 -0.2515 +57122TIP3 H181429 1.866 8.567 8.824 1.3083 -0.4374 -0.2429 +57122TIP3 H281430 1.887 8.710 8.870 -0.3600 -0.1782 -0.2483 +57123TIP3 OH281431 1.800 2.678 15.182 0.3027 -0.5274 0.1775 +57123TIP3 H181432 1.808 2.592 15.141 -1.1393 0.7890 -3.2254 +57123TIP3 H281433 1.706 2.689 15.197 0.5554 0.1613 1.4215 +57124TIP3 OH281434 5.881 5.662 12.260 -0.4648 -0.0602 -0.0387 +57124TIP3 H181435 5.912 5.617 12.339 -2.2485 0.6821 1.1588 +57124TIP3 H281436 5.881 5.594 12.193 1.5094 -0.6045 0.4460 +57125TIP3 OH281437 7.870 2.615 11.353 -0.5070 0.4337 0.0773 +57125TIP3 H181438 7.923 2.672 11.297 0.1100 -0.4732 -0.2772 +57125TIP3 H281439 7.910 2.624 11.440 -0.7707 0.9636 0.1555 +57126TIP3 OH281440 3.694 11.104 10.858 0.5799 0.0432 -0.2830 +57126TIP3 H181441 3.712 11.030 10.800 0.9917 0.1871 -0.3467 +57126TIP3 H281442 3.679 11.178 10.799 -0.4811 -0.1259 -0.2327 +57127TIP3 OH281443 10.386 7.026 12.334 -0.4976 0.1825 0.5847 +57127TIP3 H181444 10.374 7.095 12.401 -0.8435 0.5693 0.1284 +57127TIP3 H281445 10.348 7.063 12.255 -1.0927 -0.7177 0.4349 +57128TIP3 OH281446 4.672 2.839 13.909 0.0168 -0.0982 -0.0312 +57128TIP3 H181447 4.693 2.933 13.914 4.2306 -0.8470 0.4486 +57128TIP3 H281448 4.642 2.826 13.820 1.5564 1.4381 -0.8523 +57129TIP3 OH281449 3.100 1.931 12.703 -0.2669 0.1953 -0.1016 +57129TIP3 H181450 3.005 1.934 12.713 -0.1994 -0.4470 0.8126 +57129TIP3 H281451 3.134 1.976 12.780 0.1820 -0.1516 -0.0909 +57130TIP3 OH281452 11.274 5.624 9.924 0.3017 0.0778 0.8118 +57130TIP3 H181453 11.187 5.657 9.903 -0.1954 -1.2824 0.6847 +57130TIP3 H281454 11.262 5.531 9.940 2.3114 -1.1044 -3.2343 +57131TIP3 OH281455 3.685 9.666 12.517 0.0386 0.8731 0.1885 +57131TIP3 H181456 3.607 9.613 12.504 0.4671 -0.0176 1.1392 +57131TIP3 H281457 3.668 9.714 12.598 0.3332 0.9572 0.2010 +57132TIP3 OH281458 3.972 1.896 9.915 -0.1646 -0.6166 -0.1340 +57132TIP3 H181459 4.022 1.863 9.990 1.0760 0.1218 -0.6063 +57132TIP3 H281460 3.880 1.892 9.944 0.3488 0.8184 1.9034 +57133TIP3 OH281461 10.092 3.654 7.665 -0.1583 -0.8042 -0.4341 +57133TIP3 H181462 10.014 3.599 7.679 -0.1839 -0.6083 0.2064 +57133TIP3 H281463 10.165 3.594 7.677 -0.1816 -0.6692 0.4716 +57134TIP3 OH281464 6.094 8.836 10.550 0.1327 -0.2580 -0.1779 +57134TIP3 H181465 6.119 8.800 10.465 1.7895 1.3828 -0.4633 +57134TIP3 H281466 6.176 8.838 10.600 -0.2312 1.3824 0.4306 +57135TIP3 OH281467 7.117 2.863 12.253 -0.4671 0.0227 -0.4057 +57135TIP3 H181468 7.136 2.769 12.255 -0.0898 0.0789 -1.0828 +57135TIP3 H281469 7.132 2.892 12.343 -2.9469 -0.9976 0.4288 +57136TIP3 OH281470 7.946 1.816 12.399 -0.3015 -0.4055 -0.2284 +57136TIP3 H181471 7.888 1.756 12.352 1.5204 -0.8331 -2.1136 +57136TIP3 H281472 8.034 1.791 12.370 0.6309 2.1413 0.1467 +57137TIP3 OH281473 4.344 0.706 14.232 0.3637 -0.2314 -0.8811 +57137TIP3 H181474 4.348 0.630 14.290 -1.6160 -0.6782 -1.2316 +57137TIP3 H281475 4.396 0.680 14.156 0.2325 -0.9931 -0.7222 +57138TIP3 OH281476 4.851 5.215 10.528 -0.9433 0.0130 -0.5027 +57138TIP3 H181477 4.855 5.234 10.622 0.4369 0.5074 -0.6324 +57138TIP3 H281478 4.840 5.120 10.523 -1.5048 0.0344 0.1469 +57139TIP3 OH281479 1.034 1.144 10.130 0.1450 0.0250 0.3881 +57139TIP3 H181480 1.085 1.066 10.150 0.0252 -0.2290 -0.2640 +57139TIP3 H281481 1.097 1.216 10.139 0.1355 -0.0877 1.4539 +57140TIP3 OH281482 4.432 1.566 11.051 -0.3511 0.1185 -0.2000 +57140TIP3 H181483 4.367 1.533 10.989 -0.8768 -1.0946 0.9616 +57140TIP3 H281484 4.393 1.554 11.137 0.6677 1.0939 0.4437 +57141TIP3 OH281485 3.363 1.368 11.431 -0.4867 0.1169 -0.6648 +57141TIP3 H181486 3.279 1.398 11.396 0.0623 0.8768 -1.3815 +57141TIP3 H281487 3.368 1.276 11.405 -0.8270 0.2325 -1.1709 +57142TIP3 OH281488 7.473 10.085 10.693 -0.3535 -0.2326 -0.5343 +57142TIP3 H181489 7.450 10.045 10.776 -1.0251 -0.2897 -0.7458 +57142TIP3 H281490 7.394 10.131 10.666 -0.4736 -1.0758 -1.6532 +57143TIP3 OH281491 10.143 1.042 12.007 0.2741 0.0497 0.2316 +57143TIP3 H181492 10.177 0.955 12.025 0.1916 0.2122 1.2064 +57143TIP3 H281493 10.220 1.093 11.982 0.2157 -0.4849 -1.1362 +57144TIP3 OH281494 3.623 11.304 10.627 0.4741 -0.2130 -0.3209 +57144TIP3 H181495 3.540 11.349 10.645 -0.7475 -2.1245 -0.7991 +57144TIP3 H281496 3.671 11.364 10.571 -1.3885 0.2395 -1.5398 +57145TIP3 OH281497 3.807 9.117 11.227 0.1438 0.0313 0.1072 +57145TIP3 H181498 3.775 9.183 11.288 1.8761 1.5579 -0.5666 +57145TIP3 H281499 3.883 9.079 11.270 -0.0627 -0.6119 -0.0830 +57146TIP3 OH281500 5.244 7.379 14.598 -0.2681 -0.1171 -0.1305 +57146TIP3 H181501 5.196 7.443 14.546 -1.6810 -0.5642 0.5702 +57146TIP3 H281502 5.281 7.429 14.671 -1.4773 -0.1051 0.4874 +57147TIP3 OH281503 11.327 9.951 13.714 0.0952 -0.0360 0.0385 +57147TIP3 H181504 11.258 9.895 13.750 -0.2963 0.0239 -0.6067 +57147TIP3 H281505 11.311 10.037 13.755 -0.8659 0.2524 -0.8780 +57148TIP3 OH281506 1.675 1.153 8.748 -0.1896 0.2929 -0.1586 +57148TIP3 H181507 1.739 1.216 8.780 -0.7145 1.2295 -0.9324 +57148TIP3 H281508 1.689 1.075 8.803 1.5179 0.5082 -0.2354 +57149TIP3 OH281509 0.532 7.786 8.320 -0.4206 0.7986 0.0372 +57149TIP3 H181510 0.618 7.828 8.325 -0.5845 1.3655 -1.5227 +57149TIP3 H281511 0.542 7.707 8.373 1.7424 -0.2467 -1.7508 +57150TIP3 OH281512 7.515 5.302 11.516 -0.3363 0.0103 0.1543 +57150TIP3 H181513 7.426 5.270 11.502 0.0206 -1.7072 1.4002 +57150TIP3 H281514 7.523 5.378 11.459 -1.8188 -1.2140 -1.8224 +57151TIP3 OH281515 6.675 2.945 9.234 -0.2370 0.1919 0.2526 +57151TIP3 H181516 6.659 2.860 9.193 -0.6628 -0.2652 1.3321 +57151TIP3 H281517 6.615 2.948 9.308 1.1409 0.6142 1.3806 +57152TIP3 OH281518 3.762 11.089 8.464 0.6029 -0.0447 -0.1794 +57152TIP3 H181519 3.715 11.148 8.523 -0.7054 -0.0401 -1.1841 +57152TIP3 H281520 3.693 11.036 8.423 1.4942 -0.2208 -1.5095 +57153TIP3 OH281521 2.754 9.484 13.680 0.3385 0.5201 0.3646 +57153TIP3 H181522 2.759 9.574 13.714 -0.1958 0.9620 -0.6749 +57153TIP3 H281523 2.681 9.487 13.618 -0.5720 -0.9742 1.3130 +57154TIP3 OH281524 7.898 10.558 8.889 0.0014 0.0627 0.0166 +57154TIP3 H181525 7.910 10.466 8.867 -0.6854 -0.4051 1.4756 +57154TIP3 H281526 7.812 10.561 8.932 0.9204 1.0010 1.9150 +57155TIP3 OH281527 7.534 0.535 13.431 -0.3352 -0.4570 0.4458 +57155TIP3 H181528 7.511 0.546 13.339 -1.1304 0.1785 0.7082 +57155TIP3 H281529 7.629 0.525 13.432 -0.4049 -1.3830 -0.5220 +57156TIP3 OH281530 7.950 4.696 13.752 -0.2343 0.2075 -0.3120 +57156TIP3 H181531 8.018 4.759 13.773 1.2988 -0.5190 -2.6585 +57156TIP3 H281532 7.997 4.614 13.736 -2.1282 -1.5303 2.3089 +57157TIP3 OH281533 2.789 9.714 14.170 -0.1684 0.7594 -0.2046 +57157TIP3 H181534 2.733 9.662 14.112 0.1228 -0.5246 0.6085 +57157TIP3 H281535 2.742 9.797 14.180 -1.2007 0.2604 -0.7065 +57158TIP3 OH281536 4.551 0.573 13.654 -0.1679 -0.0624 0.2233 +57158TIP3 H181537 4.595 0.649 13.691 -0.4728 -0.0330 0.5341 +57158TIP3 H281538 4.555 0.586 13.560 0.7577 -0.2116 0.2263 +57159TIP3 OH281539 6.290 8.517 12.778 -0.3180 0.3908 0.3950 +57159TIP3 H181540 6.206 8.513 12.734 0.5742 -1.3811 -1.2723 +57159TIP3 H281541 6.355 8.514 12.707 1.1712 1.2976 1.6472 +57160TIP3 OH281542 4.878 10.869 8.650 -0.1986 0.3981 0.1599 +57160TIP3 H181543 4.887 10.887 8.557 0.3020 1.1308 0.3441 +57160TIP3 H281544 4.852 10.777 8.654 1.3008 -0.1075 -0.6541 +57161TIP3 OH281545 4.640 6.154 10.932 0.0993 0.3561 0.3468 +57161TIP3 H181546 4.666 6.208 10.857 -0.2981 0.7299 0.4745 +57161TIP3 H281547 4.546 6.144 10.923 0.3379 -1.4909 -0.4366 +57162TIP3 OH281548 5.630 4.632 11.753 -0.1459 -0.2227 0.1663 +57162TIP3 H181549 5.677 4.660 11.674 -0.5707 1.1584 0.3821 +57162TIP3 H281550 5.586 4.551 11.727 -1.1787 0.7866 -1.3570 +57163TIP3 OH281551 0.660 5.579 12.471 0.3479 0.3471 0.0351 +57163TIP3 H181552 0.619 5.589 12.385 -0.4351 0.7369 0.4416 +57163TIP3 H281553 0.638 5.489 12.497 -0.3568 0.5910 0.3000 +57164TIP3 OH281554 7.819 3.000 14.211 0.4310 -0.4746 0.0875 +57164TIP3 H181555 7.898 2.984 14.263 0.9225 1.0152 -0.1496 +57164TIP3 H281556 7.835 3.084 14.168 -1.1688 -0.2713 -0.1851 +57165TIP3 OH281557 9.030 10.931 10.610 -0.1363 0.0024 -0.2690 +57165TIP3 H181558 9.090 10.999 10.581 -0.6506 0.9777 0.8552 +57165TIP3 H281559 9.087 10.864 10.649 0.2566 0.9106 0.7776 +57166TIP3 OH281560 4.468 1.821 9.839 0.0074 -0.1588 -0.2576 +57166TIP3 H181561 4.402 1.888 9.825 1.3199 1.0390 -0.9440 +57166TIP3 H281562 4.423 1.739 9.819 -1.5063 0.5290 0.1709 +57167TIP3 OH281563 7.937 7.553 14.343 0.6014 0.6387 -0.2163 +57167TIP3 H181564 7.874 7.624 14.344 -0.8252 -0.5480 -1.2418 +57167TIP3 H281565 7.926 7.512 14.257 0.5903 -1.4619 0.7133 +57168TIP3 OH281566 9.659 5.736 11.668 0.1479 0.3612 -0.1066 +57168TIP3 H181567 9.624 5.649 11.690 0.6691 0.0911 -0.3215 +57168TIP3 H281568 9.670 5.733 11.572 0.1042 0.6857 -0.1207 +57169TIP3 OH281569 2.063 9.931 8.673 -0.3651 -0.6331 -0.0074 +57169TIP3 H181570 2.122 10.002 8.650 0.3968 -1.4234 -0.5612 +57169TIP3 H281571 1.976 9.970 8.671 -0.1323 -0.0988 -2.0068 +57170TIP3 OH281572 3.104 10.945 10.094 -0.0699 -0.0514 -0.2623 +57170TIP3 H181573 3.149 11.015 10.141 0.3924 -0.6524 0.2000 +57170TIP3 H281574 3.171 10.904 10.041 -0.8489 1.5143 -2.6095 +57171TIP3 OH281575 0.616 0.146 9.327 -0.3373 1.0014 0.1457 +57171TIP3 H181576 0.560 0.218 9.357 -0.5029 1.4913 -1.2422 +57171TIP3 H281577 0.579 0.120 9.243 0.5169 0.1877 0.0014 +57172TIP3 OH281578 7.324 5.835 9.165 0.1871 1.0654 0.2609 +57172TIP3 H181579 7.334 5.919 9.119 -0.4593 0.4019 -1.1577 +57172TIP3 H281580 7.297 5.774 9.097 2.0146 -0.6422 0.9766 +57173TIP3 OH281581 2.604 6.805 11.027 0.0467 0.4320 -0.2387 +57173TIP3 H181582 2.690 6.765 11.045 -0.9635 -1.0312 1.7772 +57173TIP3 H281583 2.598 6.808 10.932 1.7223 -0.8297 -0.4327 +57174TIP3 OH281584 5.253 5.249 14.257 -0.4823 -0.2237 0.2216 +57174TIP3 H181585 5.172 5.277 14.300 1.1248 1.8697 2.1463 +57174TIP3 H281586 5.272 5.318 14.193 0.1417 -0.2716 0.3409 +57175TIP3 OH281587 10.215 6.749 13.215 0.4917 0.0041 0.1769 +57175TIP3 H181588 10.177 6.815 13.272 0.0176 1.3025 -1.5653 +57175TIP3 H281589 10.306 6.743 13.243 0.4334 1.0777 0.6446 +57176TIP3 OH281590 7.421 2.318 11.872 0.3818 0.2587 0.0795 +57176TIP3 H181591 7.350 2.280 11.821 -1.2866 -0.1751 2.5542 +57176TIP3 H281592 7.488 2.250 11.875 0.4055 0.2070 -1.2706 +57177TIP3 OH281593 1.332 7.729 13.842 -0.0377 0.3834 0.3185 +57177TIP3 H181594 1.364 7.661 13.782 -0.7631 0.1502 0.1848 +57177TIP3 H281595 1.400 7.796 13.841 1.4225 -0.9927 1.6054 +57178TIP3 OH281596 1.877 5.616 10.991 -0.7118 -0.2469 0.0503 +57178TIP3 H181597 1.783 5.625 11.002 -1.0391 -1.3109 -1.5211 +57178TIP3 H281598 1.888 5.585 10.901 0.9648 -2.3630 0.8886 +57179TIP3 OH281599 4.069 10.422 11.147 0.1078 -0.0976 -0.1160 +57179TIP3 H181600 4.133 10.369 11.196 -1.2931 -3.0156 -1.1948 +57179TIP3 H281601 4.095 10.411 11.055 -0.0841 1.3919 -0.3673 +57180TIP3 OH281602 6.512 4.889 12.755 -0.1320 0.2556 -0.1949 +57180TIP3 H181603 6.495 4.845 12.839 -0.6915 1.0151 0.1031 +57180TIP3 H281604 6.607 4.886 12.746 -0.0371 0.4505 0.6361 +57181TIP3 OH281605 11.451 8.052 14.467 0.0637 -0.6308 -0.0783 +57181TIP3 H181606 11.465 7.998 14.389 1.4312 1.1056 -1.1056 +57181TIP3 H281607 11.516 8.021 14.530 -1.1560 -2.1547 0.5006 +57182TIP3 OH281608 7.586 3.926 11.693 -0.3928 0.4181 -0.2967 +57182TIP3 H181609 7.615 4.006 11.650 0.9352 -0.7145 -1.6380 +57182TIP3 H281610 7.522 3.955 11.757 -1.3451 2.3709 -2.0042 +57183TIP3 OH281611 4.564 9.025 13.847 -0.1846 -0.1112 0.1219 +57183TIP3 H181612 4.477 8.999 13.878 -0.3565 -0.1790 -0.4120 +57183TIP3 H281613 4.623 9.005 13.920 -0.4492 -1.1284 0.0676 +57184TIP3 OH281614 11.087 0.400 8.289 0.0736 -0.4904 0.4147 +57184TIP3 H181615 11.084 0.325 8.229 -2.6544 0.5135 -0.8833 +57184TIP3 H281616 11.004 0.396 8.336 1.0475 0.2360 2.3028 +57185TIP3 OH281617 0.863 4.984 12.249 -0.4267 0.3696 0.2887 +57185TIP3 H181618 0.909 4.947 12.324 -0.4295 1.6172 0.9300 +57185TIP3 H281619 0.861 4.913 12.185 -0.1224 -0.6088 1.3303 +57186TIP3 OH281620 9.744 1.340 7.007 -0.4479 0.4869 0.6062 +57186TIP3 H181621 9.816 1.388 7.048 0.8520 0.8551 -1.9006 +57186TIP3 H281622 9.782 1.257 6.980 -0.5377 1.1270 -1.7663 +57187TIP3 OH281623 2.687 0.311 12.014 -0.0741 0.7461 -0.2982 +57187TIP3 H181624 2.597 0.333 12.040 0.5606 2.5326 0.5629 +57187TIP3 H281625 2.711 0.379 11.951 0.4668 -0.0961 -1.0218 +57188TIP3 OH281626 0.468 7.852 12.707 0.3285 0.7440 0.2904 +57188TIP3 H181627 0.451 7.884 12.618 -0.0687 -0.6280 -0.1523 +57188TIP3 H281628 0.403 7.896 12.761 -0.9153 -0.1005 -0.4786 +57189TIP3 OH281629 6.353 9.718 10.646 0.4512 -0.0576 0.5579 +57189TIP3 H181630 6.376 9.641 10.594 -1.8556 -0.9074 0.6901 +57189TIP3 H281631 6.342 9.788 10.581 0.2193 -0.4463 0.1667 +57190TIP3 OH281632 7.278 8.220 12.345 0.2339 0.3815 0.5711 +57190TIP3 H181633 7.211 8.220 12.276 1.2169 1.9909 -0.4619 +57190TIP3 H281634 7.361 8.226 12.297 1.0305 0.1003 1.8732 +57191TIP3 OH281635 1.344 8.032 10.081 0.2596 -0.3971 0.1492 +57191TIP3 H181636 1.249 8.040 10.076 -0.1000 -0.5062 4.0094 +57191TIP3 H281637 1.372 8.018 9.990 -3.6303 -3.0304 -0.8989 +57192TIP3 OH281638 3.565 1.496 13.533 -0.0506 -0.6082 -0.2851 +57192TIP3 H181639 3.553 1.477 13.626 -0.2319 2.0551 0.3386 +57192TIP3 H281640 3.652 1.537 13.528 -0.4269 0.1320 -1.0945 +57193TIP3 OH281641 3.723 6.472 9.445 0.0014 -0.0177 -0.5310 +57193TIP3 H181642 3.741 6.417 9.521 -0.7050 -0.5884 -0.7623 +57193TIP3 H281643 3.808 6.508 9.420 0.4898 -1.0508 -0.4011 +57194TIP3 OH281644 5.759 11.111 11.673 0.2641 0.5022 0.4338 +57194TIP3 H181645 5.795 11.153 11.751 1.0825 -0.5168 0.6365 +57194TIP3 H281646 5.741 11.021 11.701 -2.3131 0.8939 0.2860 +57195TIP3 OH281647 8.490 10.559 11.738 -0.0863 0.4860 0.3635 +57195TIP3 H181648 8.579 10.546 11.706 -0.4544 -2.0351 0.1934 +57195TIP3 H281649 8.445 10.476 11.720 -1.8069 0.8307 2.5870 +57196TIP3 OH281650 10.891 6.890 12.244 0.5589 -0.0349 0.2176 +57196TIP3 H181651 10.823 6.942 12.288 0.9748 0.7813 -0.0884 +57196TIP3 H281652 10.888 6.919 12.153 1.1222 -0.2056 0.1405 +57197TIP3 OH281653 5.191 0.169 9.392 0.4631 0.4221 0.2691 +57197TIP3 H181654 5.125 0.103 9.375 0.0732 0.8859 -0.0578 +57197TIP3 H281655 5.142 0.244 9.426 0.9259 0.4599 0.8737 +57198TIP3 OH281656 8.260 1.262 9.805 -0.0057 0.6102 0.1043 +57198TIP3 H181657 8.301 1.332 9.854 -0.4752 0.3993 0.8065 +57198TIP3 H281658 8.184 1.303 9.762 -0.5522 0.4378 0.8918 +57199TIP3 OH281659 3.838 8.086 9.288 -0.1656 0.4058 0.3116 +57199TIP3 H181660 3.750 8.111 9.260 -0.9464 1.0513 3.0623 +57199TIP3 H281661 3.857 8.007 9.238 -3.0042 -0.6979 0.7667 +57200TIP3 OH281662 0.173 3.376 9.155 -0.0481 0.1130 -0.0760 +57200TIP3 H181663 0.102 3.440 9.154 -0.0751 0.1032 0.7901 +57200TIP3 H281664 0.135 3.296 9.120 -0.5361 0.0405 0.6038 +57201TIP3 OH281665 7.024 8.662 8.410 0.1695 0.9085 0.1520 +57201TIP3 H181666 7.111 8.689 8.382 0.6349 0.1189 0.7682 +57201TIP3 H281667 6.969 8.738 8.395 0.8895 1.2920 -0.6058 +57202TIP3 OH281668 4.962 4.439 14.690 -0.2650 -0.0634 -0.0372 +57202TIP3 H181669 4.985 4.511 14.749 2.1736 -1.1411 0.4456 +57202TIP3 H281670 5.008 4.460 14.609 -0.7365 -0.3676 -0.3883 +57203TIP3 OH281671 1.254 5.211 11.673 -0.1535 0.3113 0.2813 +57203TIP3 H181672 1.198 5.280 11.708 -2.0305 -0.5032 -0.9002 +57203TIP3 H281673 1.235 5.211 11.579 0.7384 -0.9750 0.0717 +57204TIP3 OH281674 10.779 7.359 12.562 0.5254 -0.4287 0.1056 +57204TIP3 H181675 10.823 7.364 12.477 0.9923 0.9028 0.3896 +57204TIP3 H281676 10.743 7.447 12.575 -0.7103 -1.0026 0.6829 +57205TIP3 OH281677 0.734 10.713 12.986 0.0741 0.1138 -0.8005 +57205TIP3 H181678 0.783 10.773 12.931 -0.2882 -1.0842 -2.4963 +57205TIP3 H281679 0.644 10.718 12.954 -0.0173 -1.0877 -0.7861 +57206TIP3 OH281680 1.868 8.557 13.399 1.0368 -0.5556 0.7147 +57206TIP3 H181681 1.807 8.523 13.464 -0.8645 1.6010 0.1579 +57206TIP3 H281682 1.944 8.584 13.450 0.2364 -0.3840 1.8482 +57207TIP3 OH281683 5.547 6.432 9.283 0.3498 0.1012 0.1258 +57207TIP3 H181684 5.538 6.337 9.294 1.9967 0.0444 1.2676 +57207TIP3 H281685 5.520 6.448 9.193 2.6320 -1.8539 -1.0063 +57208TIP3 OH281686 11.426 2.534 6.963 0.3126 -0.3017 -0.5058 +57208TIP3 H181687 11.501 2.498 7.010 2.9173 3.8332 -1.0052 +57208TIP3 H281688 11.457 2.547 6.874 -1.4930 0.2365 -1.0965 +57209TIP3 OH281689 5.763 3.374 12.096 -0.8300 0.4113 0.5561 +57209TIP3 H181690 5.820 3.417 12.033 0.8336 -1.8763 0.3391 +57209TIP3 H281691 5.720 3.445 12.143 -0.4913 2.1948 -1.6783 +57210TIP3 OH281692 4.579 1.618 14.049 0.1270 -0.1498 -0.2117 +57210TIP3 H181693 4.576 1.535 14.001 -0.5609 0.5532 -1.4662 +57210TIP3 H281694 4.495 1.624 14.093 0.3725 -0.3473 0.2815 +57211TIP3 OH281695 6.282 3.013 8.316 0.5869 0.4419 0.1563 +57211TIP3 H181696 6.341 2.976 8.250 -1.2040 0.5188 -1.5737 +57211TIP3 H281697 6.235 2.938 8.351 -1.0587 0.6908 -1.3551 +57212TIP3 OH281698 3.796 9.784 10.875 0.5269 -0.2518 0.9309 +57212TIP3 H181699 3.822 9.815 10.788 -0.6382 0.2766 0.7525 +57212TIP3 H281700 3.877 9.751 10.914 0.9285 -1.3056 -0.6829 +57213TIP3 OH281701 7.971 3.618 12.246 0.2928 0.1499 -0.2712 +57213TIP3 H181702 7.969 3.528 12.214 0.1402 -0.9127 2.4261 +57213TIP3 H281703 8.056 3.652 12.220 -0.6801 0.3144 -3.7692 +57214TIP3 OH281704 2.945 8.685 9.192 0.1961 -0.6293 0.4369 +57214TIP3 H181705 2.997 8.649 9.264 -1.1614 -2.0772 0.7652 +57214TIP3 H281706 2.903 8.608 9.153 -1.5366 0.4440 0.0765 +57215TIP3 OH281707 0.799 5.302 13.859 -0.5420 0.0938 0.0500 +57215TIP3 H181708 0.822 5.223 13.810 2.7796 0.2171 1.1728 +57215TIP3 H281709 0.801 5.274 13.951 1.3952 1.5385 0.5090 +57216TIP3 OH281710 7.640 5.245 15.438 0.0800 -0.3282 0.0468 +57216TIP3 H181711 7.571 5.188 15.472 1.7688 -0.8695 2.8513 +57216TIP3 H281712 7.593 5.313 15.390 -2.3043 -1.4151 0.6776 +57217TIP3 OH281713 7.112 5.517 9.743 -0.7810 0.5203 -0.4290 +57217TIP3 H181714 7.193 5.474 9.716 -1.1962 -0.6513 0.1420 +57217TIP3 H281715 7.117 5.604 9.704 1.2839 0.8883 0.5404 +57218TIP3 OH281716 6.077 1.919 12.377 0.1400 0.7348 -0.3363 +57218TIP3 H181717 6.048 2.010 12.389 0.0465 0.6069 0.5258 +57218TIP3 H281718 6.028 1.888 12.301 0.3946 1.4941 -0.8199 +57219TIP3 OH281719 9.105 2.421 14.701 -0.3846 0.0813 -0.4338 +57219TIP3 H181720 9.181 2.404 14.757 -0.2370 -0.2313 -0.7266 +57219TIP3 H281721 9.035 2.367 14.738 -0.0120 -0.9324 -1.1554 +57220TIP3 OH281722 6.585 9.295 14.024 -0.2052 -0.0771 -0.1375 +57220TIP3 H181723 6.593 9.216 13.970 -1.9475 -1.0741 0.9682 +57220TIP3 H281724 6.558 9.363 13.962 -1.0104 -0.9132 -0.7430 +57221TIP3 OH281725 3.085 3.672 12.545 0.1505 0.1641 0.5845 +57221TIP3 H181726 3.118 3.743 12.490 -3.3397 0.1718 -1.8148 +57221TIP3 H281727 3.089 3.594 12.489 0.1707 -0.7147 1.7656 +57222TIP3 OH281728 2.845 3.867 12.802 0.0840 -0.3231 -0.3114 +57222TIP3 H181729 2.835 3.943 12.858 4.0477 -1.2309 2.0604 +57222TIP3 H281730 2.902 3.896 12.731 -0.7638 -0.4210 -1.0495 +57223TIP3 OH281731 6.182 7.861 13.105 0.0495 -0.9096 -0.4643 +57223TIP3 H181732 6.113 7.892 13.163 -1.1712 3.6845 -3.8097 +57223TIP3 H281733 6.262 7.900 13.141 0.4034 -2.9665 1.1874 +57224TIP3 OH281734 2.402 2.290 11.156 0.2197 0.2596 -0.1001 +57224TIP3 H181735 2.326 2.239 11.184 0.7182 -1.3907 -1.5836 +57224TIP3 H281736 2.450 2.309 11.236 -0.0305 -1.5702 0.5222 +57225TIP3 OH281737 8.836 9.236 9.678 0.1292 -0.1421 0.7739 +57225TIP3 H181738 8.789 9.232 9.761 -0.2434 1.8148 0.7116 +57225TIP3 H281739 8.776 9.195 9.615 0.3185 -1.4313 1.3910 +57226TIP3 OH281740 6.452 0.147 11.895 0.4002 -0.0959 0.2433 +57226TIP3 H181741 6.367 0.106 11.878 0.6725 -0.9426 0.8779 +57226TIP3 H281742 6.482 0.178 11.810 0.3755 -1.5861 -0.3196 +57227TIP3 OH281743 8.344 4.314 11.693 0.1434 0.9742 -0.3388 +57227TIP3 H181744 8.327 4.306 11.786 1.1133 0.4330 -0.1895 +57227TIP3 H281745 8.361 4.408 11.680 0.4399 0.9871 0.1133 +57228TIP3 OH281746 3.518 1.236 14.487 -0.2039 0.5537 0.3394 +57228TIP3 H181747 3.427 1.228 14.516 -0.5648 0.7997 -0.6794 +57228TIP3 H281748 3.567 1.182 14.549 -1.3436 -1.6135 -0.5355 +57229TIP3 OH281749 7.613 8.889 12.950 0.1964 0.0289 -0.0700 +57229TIP3 H181750 7.687 8.830 12.941 -0.8129 -0.9900 -2.9654 +57229TIP3 H281751 7.540 8.834 12.979 0.2361 0.7725 1.5399 +57230TIP3 OH281752 10.926 8.629 7.917 0.4905 0.0201 -0.0972 +57230TIP3 H181753 10.954 8.543 7.948 -1.8156 -1.2336 -1.1970 +57230TIP3 H281754 10.855 8.654 7.976 1.3294 1.3474 0.3905 +57231TIP3 OH281755 3.199 0.039 8.894 0.3316 -0.1148 0.2342 +57231TIP3 H181756 3.154 0.002 8.970 0.2905 -0.8529 -0.1455 +57231TIP3 H281757 3.199 -0.031 8.829 -1.1290 1.0367 -1.0834 +57232TIP3 OH281758 0.769 1.555 8.064 0.1418 -0.1360 0.1422 +57232TIP3 H181759 0.862 1.573 8.079 -0.2268 0.0376 2.8579 +57232TIP3 H281760 0.758 1.465 8.095 -0.8772 0.4722 1.7039 +57233TIP3 OH281761 4.793 3.949 10.109 -0.0059 0.5105 -0.0239 +57233TIP3 H181762 4.774 3.936 10.201 -0.0035 0.9612 0.0441 +57233TIP3 H281763 4.730 4.015 10.080 0.8837 1.4070 0.0071 +57234TIP3 OH281764 7.533 7.096 11.499 0.1881 0.4293 0.0882 +57234TIP3 H181765 7.514 7.126 11.588 -1.3164 -0.0004 -0.0608 +57234TIP3 H281766 7.450 7.059 11.468 0.5599 0.9427 -1.6419 +57235TIP3 OH281767 6.448 5.168 12.792 -0.4224 0.4056 -0.3337 +57235TIP3 H181768 6.514 5.233 12.814 -0.2648 -0.7305 3.0587 +57235TIP3 H281769 6.498 5.095 12.754 -0.2515 1.0641 -1.4077 +57236TIP3 OH281770 0.632 1.070 8.247 -0.0980 -0.1889 -0.4487 +57236TIP3 H181771 0.630 0.978 8.272 1.1615 -0.5815 -1.7091 +57236TIP3 H281772 0.623 1.117 8.330 -1.1141 -1.4230 0.1771 +57237TIP3 OH281773 5.710 5.030 10.824 0.1352 0.7906 0.1433 +57237TIP3 H181774 5.759 4.990 10.896 -0.7395 -1.3181 -0.3361 +57237TIP3 H281775 5.620 4.998 10.836 -0.0084 0.2447 -1.9316 +57238TIP3 OH281776 11.548 1.625 14.590 0.2931 -0.0262 0.7992 +57238TIP3 H181777 11.545 1.634 14.685 0.1465 2.0323 0.6368 +57238TIP3 H281778 11.621 1.680 14.562 -2.0158 2.6347 -0.5159 +57239TIP3 OH281779 10.626 11.382 11.696 0.1946 -0.1014 0.3027 +57239TIP3 H181780 10.710 11.428 11.684 0.5476 -1.0366 -0.9815 +57239TIP3 H281781 10.650 11.290 11.707 -0.6121 -0.2240 1.2609 +57240TIP3 OH281782 6.927 6.305 12.723 0.0774 0.0680 0.2270 +57240TIP3 H181783 6.882 6.307 12.639 -1.3981 -1.2949 0.9483 +57240TIP3 H281784 6.959 6.215 12.731 -1.3640 -0.3433 1.8853 +57241TIP3 OH281785 11.475 4.050 10.594 -0.1965 -0.1324 0.0163 +57241TIP3 H181786 11.525 3.990 10.538 0.2639 0.4853 -0.2384 +57241TIP3 H281787 11.495 4.021 10.684 3.8286 2.4568 0.1950 +57242TIP3 OH281788 1.251 0.103 8.935 -0.0420 -0.1069 0.0974 +57242TIP3 H181789 1.199 0.182 8.920 1.9984 0.9740 -1.8868 +57242TIP3 H281790 1.339 0.135 8.954 0.5352 -1.9092 0.6769 +57243TIP3 OH281791 4.399 1.943 12.404 -0.2445 -0.2511 0.0774 +57243TIP3 H181792 4.403 1.848 12.411 -1.2336 -0.2279 1.3072 +57243TIP3 H281793 4.308 1.962 12.382 0.2522 0.3654 -1.6131 +57244TIP3 OH281794 7.452 0.405 14.584 -0.0197 0.0640 0.2105 +57244TIP3 H181795 7.424 0.384 14.495 -0.5428 1.8454 -0.0848 +57244TIP3 H281796 7.396 0.478 14.611 -0.1395 -0.6807 2.1706 +57245TIP3 OH281797 8.740 2.883 12.147 0.4778 0.6081 0.7003 +57245TIP3 H181798 8.769 2.946 12.081 -0.7945 -0.7712 -1.2570 +57245TIP3 H281799 8.818 2.831 12.167 0.2786 -0.8051 -1.8974 +57246TIP3 OH281800 6.006 6.606 8.603 0.2476 -0.1123 -0.3074 +57246TIP3 H181801 5.933 6.580 8.658 -0.8997 -0.0086 -1.7101 +57246TIP3 H281802 5.978 6.689 8.563 1.1320 -0.0604 -0.8556 +57247TIP3 OH281803 7.927 8.147 11.434 0.5720 0.2652 -0.5731 +57247TIP3 H181804 7.869 8.194 11.374 1.4735 0.3594 -1.3938 +57247TIP3 H281805 8.003 8.204 11.442 0.3668 0.3902 0.8998 +57248TIP3 OH281806 5.801 9.374 9.304 0.1210 -0.2208 0.2378 +57248TIP3 H181807 5.827 9.309 9.369 -0.9807 -2.1765 -1.1621 +57248TIP3 H281808 5.881 9.424 9.286 1.0297 -1.2416 1.3117 +57249TIP3 OH281809 6.419 5.730 8.857 -0.1371 -0.0205 0.0544 +57249TIP3 H181810 6.381 5.652 8.896 1.1425 -1.2448 -1.0177 +57249TIP3 H281811 6.403 5.720 8.763 -0.4229 1.3023 -0.0656 +57250TIP3 OH281812 1.449 2.182 10.596 0.1069 -0.4573 -0.0056 +57250TIP3 H181813 1.518 2.248 10.602 -1.0981 0.8899 -0.4682 +57250TIP3 H281814 1.441 2.146 10.684 0.6523 0.1480 0.2904 +57251TIP3 OH281815 4.892 5.035 9.338 0.1593 -0.0990 -0.2828 +57251TIP3 H181816 4.948 5.112 9.331 0.8269 -0.4686 0.7514 +57251TIP3 H281817 4.813 5.058 9.290 0.7309 0.8679 -0.7846 +57252TIP3 OH281818 6.917 11.384 10.376 0.1398 -0.4013 -0.3680 +57252TIP3 H181819 7.008 11.413 10.385 -0.1830 -0.0905 3.6276 +57252TIP3 H281820 6.866 11.464 10.385 -0.6154 -0.7003 -1.7089 +57253TIP3 OH281821 2.330 9.471 13.708 -0.3133 -0.3770 0.4555 +57253TIP3 H181822 2.291 9.434 13.629 0.3318 0.1175 -0.1057 +57253TIP3 H281823 2.405 9.522 13.677 -0.5884 0.5867 1.3057 +57254TIP3 OH281824 5.412 4.983 12.458 0.4025 -0.0733 0.8148 +57254TIP3 H181825 5.321 5.015 12.455 -0.1317 -1.5768 0.2287 +57254TIP3 H281826 5.435 4.969 12.366 1.8497 1.8881 0.8306 +57255TIP3 OH281827 7.907 4.113 14.992 -0.3954 0.4654 0.2716 +57255TIP3 H181828 8.002 4.119 14.983 0.1702 -0.4198 3.9144 +57255TIP3 H281829 7.880 4.051 14.925 2.1611 -1.9099 1.2455 +57256TIP3 OH281830 1.464 10.167 10.964 -0.2717 0.5577 -0.8060 +57256TIP3 H181831 1.528 10.212 10.908 -0.1168 -0.8621 -1.8266 +57256TIP3 H281832 1.422 10.237 11.014 -0.0712 1.8419 -2.3625 +57257TIP3 OH281833 9.480 5.091 14.274 0.4901 0.3623 1.2105 +57257TIP3 H181834 9.512 5.002 14.285 -0.3661 -0.0420 0.5802 +57257TIP3 H281835 9.559 5.145 14.268 1.0957 -0.6553 -0.8230 +57258TIP3 OH281836 5.981 10.717 14.209 0.1051 -0.5080 -0.8901 +57258TIP3 H181837 6.051 10.719 14.274 0.1525 0.6562 -0.9491 +57258TIP3 H281838 5.989 10.632 14.167 1.8741 -0.1582 -1.3147 +57259TIP3 OH281839 1.297 4.117 11.186 -0.0122 -0.4038 -0.2970 +57259TIP3 H181840 1.325 4.206 11.203 -0.9320 -0.7156 3.7489 +57259TIP3 H281841 1.375 4.063 11.198 -0.0212 -0.3696 -0.0912 +57260TIP3 OH281842 4.623 10.570 12.121 -0.4526 -0.0253 0.2673 +57260TIP3 H181843 4.557 10.504 12.139 -1.8715 1.0849 -0.6204 +57260TIP3 H281844 4.655 10.549 12.033 -2.2934 1.4963 -0.8372 +57261TIP3 OH281845 0.206 9.646 13.492 0.3193 0.2726 -0.1763 +57261TIP3 H181846 0.201 9.719 13.430 -0.9091 1.1009 0.8621 +57261TIP3 H281847 0.223 9.569 13.437 1.4194 1.2871 -1.3093 +57262TIP3 OH281848 8.242 2.634 11.463 -0.1804 0.1754 -0.4330 +57262TIP3 H181849 8.319 2.608 11.413 -0.2098 0.7930 -0.8074 +57262TIP3 H281850 8.226 2.724 11.437 -1.8528 -0.3652 -1.4332 +57263TIP3 OH281851 7.605 6.471 13.345 0.0120 -0.2600 -0.2462 +57263TIP3 H181852 7.635 6.418 13.419 -0.0382 -0.2979 -0.2537 +57263TIP3 H281853 7.652 6.436 13.269 1.7636 1.1724 0.0966 +57264TIP3 OH281854 8.443 4.315 8.363 0.0217 -0.3107 -0.2871 +57264TIP3 H181855 8.516 4.308 8.301 1.5101 -1.6897 1.5177 +57264TIP3 H281856 8.387 4.240 8.343 0.3528 -0.5922 -0.1812 +57265TIP3 OH281857 1.549 5.032 12.592 0.6464 -0.4492 0.0981 +57265TIP3 H181858 1.458 5.051 12.617 0.7132 0.5751 -0.3948 +57265TIP3 H281859 1.601 5.091 12.648 1.0233 -1.1441 0.4906 +57266TIP3 OH281860 0.053 11.246 9.462 -1.0985 0.2508 0.1050 +57266TIP3 H181861 0.054 11.156 9.494 -2.5229 0.5724 1.1848 +57266TIP3 H281862 0.053 11.299 9.542 0.5316 1.2511 -0.5122 +57267TIP3 OH281863 2.418 2.456 8.960 0.0188 0.4291 0.1758 +57267TIP3 H181864 2.356 2.390 8.930 0.3364 0.0036 0.4388 +57267TIP3 H281865 2.466 2.482 8.881 1.0959 -0.9428 0.3338 +57268TIP3 OH281866 8.423 1.096 12.888 0.3675 0.0258 0.5954 +57268TIP3 H181867 8.384 1.108 12.802 -1.1003 -0.5463 1.1481 +57268TIP3 H281868 8.452 1.005 12.889 0.0989 -0.0578 0.8140 +57269TIP3 OH281869 0.549 3.781 8.109 -1.0798 1.2826 0.7170 +57269TIP3 H181870 0.537 3.783 8.014 -0.7974 2.1615 0.6875 +57269TIP3 H281871 0.632 3.826 8.124 0.2205 -1.1636 1.2036 +57270TIP3 OH281872 5.763 2.594 10.387 0.7445 -0.0232 -0.3988 +57270TIP3 H181873 5.770 2.671 10.331 -0.0401 -0.3382 -0.9352 +57270TIP3 H281874 5.822 2.613 10.460 2.1602 0.1827 -1.5475 +57271TIP3 OH281875 7.336 3.639 15.038 0.1334 0.2080 0.4870 +57271TIP3 H181876 7.362 3.586 14.962 1.7892 1.9383 -0.2422 +57271TIP3 H281877 7.241 3.637 15.036 0.1344 -1.0596 -0.7081 +57272TIP3 OH281878 10.844 1.372 7.913 1.1934 -0.4522 0.0164 +57272TIP3 H181879 10.922 1.425 7.930 0.5040 0.3655 0.7719 +57272TIP3 H281880 10.874 1.303 7.855 2.6263 -0.5504 0.8230 +57273TIP3 OH281881 9.024 4.876 9.710 -0.5373 0.2840 0.3024 +57273TIP3 H181882 8.961 4.820 9.665 1.5141 0.2095 -2.7748 +57273TIP3 H281883 9.052 4.939 9.643 4.8963 -1.6088 0.3612 +57274TIP3 OH281884 0.896 8.817 12.938 -0.0881 -0.7490 0.0079 +57274TIP3 H181885 0.925 8.857 13.020 -0.5969 -0.3918 0.0237 +57274TIP3 H281886 0.812 8.775 12.960 -1.5890 1.5543 -0.8573 +57275TIP3 OH281887 2.528 6.353 12.380 0.3456 -0.1019 0.6771 +57275TIP3 H181888 2.505 6.357 12.472 -2.5200 0.2817 0.0183 +57275TIP3 H281889 2.475 6.282 12.344 0.8005 0.2821 -0.8388 +57276TIP3 OH281890 6.162 11.337 9.210 -0.1043 -0.4868 0.0879 +57276TIP3 H181891 6.170 11.430 9.233 0.6530 -0.3427 -0.7068 +57276TIP3 H281892 6.068 11.322 9.202 -0.3148 -0.1564 1.6527 +57277TIP3 OH281893 7.211 8.629 10.172 0.4509 -0.2429 -0.2596 +57277TIP3 H181894 7.190 8.558 10.112 4.0265 -1.1547 -0.6411 +57277TIP3 H281895 7.160 8.610 10.251 0.6996 -2.7788 -0.6366 +57278TIP3 OH281896 3.697 10.451 14.984 -0.1075 1.2034 -0.1880 +57278TIP3 H181897 3.676 10.437 15.077 0.4179 2.0892 0.0797 +57278TIP3 H281898 3.631 10.402 14.936 1.1726 -1.5572 0.6671 +57279TIP3 OH281899 3.121 10.871 13.392 -0.5827 0.1547 -0.1373 +57279TIP3 H181900 3.126 10.957 13.433 3.4507 -0.1381 0.3746 +57279TIP3 H281901 3.131 10.809 13.464 0.3606 -0.5715 -0.8559 +57280TIP3 OH281902 11.537 6.021 10.797 -0.7611 0.6353 -0.5410 +57280TIP3 H181903 11.546 6.102 10.746 -0.7731 1.5736 0.8948 +57280TIP3 H281904 11.612 5.968 10.771 -0.0649 1.6267 -0.6127 +57281TIP3 OH281905 9.790 1.045 8.391 -0.1944 -0.0112 0.1428 +57281TIP3 H181906 9.719 1.073 8.448 0.3374 0.6833 0.4750 +57281TIP3 H281907 9.854 1.116 8.395 1.2699 -1.2949 1.1425 +57282TIP3 OH281908 8.603 1.778 8.755 -0.8313 0.4075 0.2909 +57282TIP3 H181909 8.661 1.818 8.820 -2.4543 -1.0390 2.7972 +57282TIP3 H281910 8.521 1.828 8.762 -0.8195 0.6983 -1.2306 +57283TIP3 OH281911 11.043 7.948 10.365 0.1648 0.1271 -0.2051 +57283TIP3 H181912 11.108 7.900 10.314 0.0836 0.0951 -0.2783 +57283TIP3 H281913 10.980 7.979 10.300 -0.1371 -0.2263 -0.0829 +57284TIP3 OH281914 -0.003 2.814 12.322 -0.0172 0.5225 0.7542 +57284TIP3 H181915 -0.005 2.754 12.248 -0.5729 1.3077 0.1185 +57284TIP3 H281916 0.076 2.866 12.309 -0.2143 0.7853 0.6195 +57285TIP3 OH281917 4.093 10.962 11.143 0.0753 -0.4952 -0.4236 +57285TIP3 H181918 4.179 10.921 11.155 0.0402 -0.3930 0.2116 +57285TIP3 H281919 4.109 11.033 11.081 0.6686 0.1628 0.4503 +57286TIP3 OH281920 5.554 9.365 8.408 -0.4645 -0.3779 -0.0425 +57286TIP3 H181921 5.645 9.361 8.437 -0.0441 -1.5766 -1.4224 +57286TIP3 H281922 5.552 9.438 8.346 0.1591 -1.7968 -1.8205 +57287TIP3 OH281923 3.139 1.526 11.095 0.3038 -0.2703 -0.0304 +57287TIP3 H181924 3.096 1.606 11.067 0.8816 0.1546 0.2846 +57287TIP3 H281925 3.232 1.547 11.096 0.3444 -0.2737 2.0873 +57288TIP3 OH281926 7.961 6.146 13.335 -0.1407 0.5951 -0.3124 +57288TIP3 H181927 7.902 6.190 13.395 -1.0932 -0.2905 -0.5646 +57288TIP3 H281928 7.904 6.105 13.270 0.6874 -0.8672 -0.1803 +57289TIP3 OH281929 11.348 5.072 11.121 0.6157 0.2548 -0.0493 +57289TIP3 H181930 11.350 4.993 11.066 1.7583 -0.8573 1.5106 +57289TIP3 H281931 11.261 5.109 11.106 0.4935 -0.5967 -1.7562 +57290TIP3 OH281932 0.114 6.866 12.110 -0.1684 -0.5026 -0.1792 +57290TIP3 H181933 0.195 6.836 12.151 0.2129 -1.1935 -1.3845 +57290TIP3 H281934 0.078 6.788 12.068 0.6251 0.5495 -3.0490 +57291TIP3 OH281935 0.063 8.830 14.049 0.6022 0.1349 -0.7838 +57291TIP3 H181936 0.038 8.749 14.005 0.3531 0.2774 -0.9078 +57291TIP3 H281937 0.044 8.899 13.984 -0.1011 0.3794 -0.3365 +57292TIP3 OH281938 0.526 0.385 14.465 -0.0774 0.3088 -0.2315 +57292TIP3 H181939 0.457 0.450 14.455 -0.5171 -0.2896 -1.1815 +57292TIP3 H281940 0.566 0.406 14.550 -2.5588 -0.4151 1.2315 +57293TIP3 OH281941 8.436 5.940 14.242 -0.6180 -0.3237 0.1909 +57293TIP3 H181942 8.388 5.866 14.205 -1.1983 -0.5533 1.3559 +57293TIP3 H281943 8.432 5.926 14.337 1.9605 -0.5001 0.3537 +57294TIP3 OH281944 11.526 5.626 9.504 -0.9340 0.3252 -0.0601 +57294TIP3 H181945 11.577 5.596 9.429 -1.5576 1.0824 -0.8130 +57294TIP3 H281946 11.591 5.653 9.569 -0.3775 -1.5187 0.1862 +57295TIP3 OH281947 8.895 8.276 12.070 -0.2522 -0.0934 0.3337 +57295TIP3 H181948 8.884 8.191 12.113 -0.4858 -0.3173 -0.1542 +57295TIP3 H281949 8.866 8.260 11.980 0.5011 0.2942 0.0190 +57296TIP3 OH281950 10.797 10.489 12.597 0.6292 0.1684 0.0724 +57296TIP3 H181951 10.842 10.416 12.556 -1.2803 -0.3128 -1.3416 +57296TIP3 H281952 10.768 10.456 12.681 -0.9789 -1.0830 -0.9060 +57297TIP3 OH281953 2.935 9.692 12.129 0.2192 0.0815 0.3251 +57297TIP3 H181954 2.886 9.742 12.063 0.7421 -0.7110 -0.7051 +57297TIP3 H281955 2.868 9.659 12.188 -0.1301 2.0603 1.1136 +57298TIP3 OH281956 11.319 9.259 13.568 -0.7878 0.3182 0.2205 +57298TIP3 H181957 11.375 9.195 13.524 -0.4719 -0.4782 1.6916 +57298TIP3 H281958 11.285 9.313 13.498 -1.7331 -1.9616 -1.2042 +57299TIP3 OH281959 3.209 2.511 11.418 -0.0900 0.0440 -0.7439 +57299TIP3 H181960 3.180 2.427 11.454 1.2130 -0.6914 -1.3469 +57299TIP3 H281961 3.181 2.509 11.326 -0.9406 0.7266 -0.5205 +57300TIP3 OH281962 9.776 5.940 11.826 0.1239 -0.1203 0.5134 +57300TIP3 H181963 9.775 5.896 11.741 1.1316 0.0255 0.4080 +57300TIP3 H281964 9.803 5.871 11.888 0.7152 0.0968 0.5024 +57301TIP3 OH281965 8.930 3.704 12.604 0.4825 -0.3070 0.5545 +57301TIP3 H181966 8.976 3.781 12.571 -0.0594 -0.3920 -0.4428 +57301TIP3 H281967 8.972 3.630 12.561 -0.0775 -0.4436 0.2365 +57302TIP3 OH281968 9.462 6.410 8.890 -0.4480 -0.1801 -0.3907 +57302TIP3 H181969 9.425 6.484 8.842 0.4471 0.7499 0.3224 +57302TIP3 H281970 9.555 6.431 8.900 -0.3228 -1.0612 0.4382 +57303TIP3 OH281971 3.563 10.623 13.962 0.9728 -0.0639 0.1104 +57303TIP3 H181972 3.567 10.529 13.978 -2.1807 -0.0707 1.4038 +57303TIP3 H281973 3.637 10.659 14.010 2.2690 -1.8376 -0.4612 +57304TIP3 OH281974 0.798 4.856 11.142 -1.2714 -0.1985 -0.3028 +57304TIP3 H181975 0.861 4.809 11.196 1.1307 0.6053 -2.2037 +57304TIP3 H281976 0.764 4.789 11.082 -2.8933 -0.7905 1.1917 +57305TIP3 OH281977 10.084 3.660 8.983 1.0337 -0.5523 0.0080 +57305TIP3 H181978 10.144 3.726 9.019 0.9520 -1.1773 1.3490 +57305TIP3 H281979 10.011 3.658 9.046 -0.1094 -0.2508 -1.2633 +57306TIP3 OH281980 6.806 6.073 13.365 0.0376 -0.0098 -0.4712 +57306TIP3 H181981 6.736 6.035 13.311 0.1247 -0.6344 -0.1451 +57306TIP3 H281982 6.770 6.157 13.394 0.4118 0.8688 -2.4113 +57307TIP3 OH281983 6.157 8.694 13.294 -0.4368 0.0074 0.1620 +57307TIP3 H181984 6.229 8.756 13.280 0.4679 -0.8446 0.8870 +57307TIP3 H281985 6.160 8.637 13.218 -0.8111 0.3997 -0.1539 +57308TIP3 OH281986 7.607 3.420 10.983 -0.0395 0.1602 0.1479 +57308TIP3 H181987 7.518 3.409 10.951 0.4114 -0.1156 -1.1037 +57308TIP3 H281988 7.609 3.508 11.020 -0.9808 -0.0574 0.7459 +57309TIP3 OH281989 3.825 9.758 8.376 -0.5981 0.1411 0.0050 +57309TIP3 H181990 3.893 9.747 8.442 -0.6361 1.3689 0.2586 +57309TIP3 H281991 3.764 9.686 8.392 1.4518 -2.0205 -1.2866 +57310TIP3 OH281992 8.939 9.318 15.255 -0.0782 -0.1859 -0.1322 +57310TIP3 H181993 9.025 9.342 15.221 1.2727 -1.2154 2.2970 +57310TIP3 H281994 8.883 9.394 15.236 1.2991 0.4738 -1.8139 +57311TIP3 OH281995 8.068 11.105 8.451 0.4365 0.3162 -0.0034 +57311TIP3 H181996 8.141 11.098 8.390 -0.1219 -0.4780 -0.5956 +57311TIP3 H281997 8.077 11.028 8.508 1.0890 1.1683 1.1002 +57312TIP3 OH281998 4.575 1.894 8.810 -1.1013 -0.9296 0.1526 +57312TIP3 H181999 4.644 1.910 8.745 0.4407 1.5193 2.1540 +57312TIP3 H282000 4.617 1.841 8.877 -2.0203 -1.6634 0.1643 +57313TIP3 OH282001 6.473 0.288 9.369 0.5223 0.3616 -0.5358 +57313TIP3 H182002 6.390 0.315 9.330 -0.5930 0.2181 1.5737 +57313TIP3 H282003 6.540 0.329 9.314 -0.9869 2.0620 -1.2166 +57314TIP3 OH282004 8.636 11.218 11.787 -0.5948 -0.3250 -0.0392 +57314TIP3 H182005 8.623 11.292 11.727 -1.2721 -0.1132 0.3537 +57314TIP3 H282006 8.729 11.195 11.777 -0.0164 1.4592 0.8185 +57315TIP3 OH282007 10.738 8.335 11.544 -0.1199 -0.2204 -0.6594 +57315TIP3 H182008 10.645 8.338 11.566 -0.0613 -0.0451 -0.4315 +57315TIP3 H282009 10.748 8.396 11.471 -0.2393 -0.4797 -0.8944 +57316TIP3 OH282010 10.295 7.891 14.273 0.6225 -0.7953 0.2935 +57316TIP3 H182011 10.269 7.817 14.218 -0.5696 -0.3814 0.2717 +57316TIP3 H282012 10.388 7.875 14.291 0.9409 -1.1861 -1.4461 +57317TIP3 OH282013 3.378 9.624 10.995 0.4472 -0.1098 0.1098 +57317TIP3 H182014 3.449 9.603 11.057 0.7101 1.5700 0.4395 +57317TIP3 H282015 3.415 9.694 10.940 0.3847 -1.8824 -2.3151 +57318TIP3 OH282016 7.146 10.257 11.505 -0.1854 0.0199 -0.1844 +57318TIP3 H182017 7.164 10.164 11.522 -0.3487 -0.1134 -0.7384 +57318TIP3 H282018 7.188 10.302 11.578 1.4888 -0.3636 -0.8697 +57319TIP3 OH282019 11.039 4.589 11.453 0.2863 0.0282 -0.1109 +57319TIP3 H182020 11.079 4.587 11.540 1.8875 0.4117 -0.8016 +57319TIP3 H282021 10.984 4.511 11.450 -1.4466 1.0796 1.9653 +57320TIP3 OH282022 6.567 1.340 13.271 0.0566 -0.0670 0.1790 +57320TIP3 H182023 6.502 1.272 13.257 0.8282 -0.9777 0.8714 +57320TIP3 H282024 6.522 1.408 13.321 -0.9770 0.3849 -1.2934 +57321TIP3 OH282025 4.644 4.599 10.591 0.0745 0.3736 -0.0691 +57321TIP3 H182026 4.643 4.647 10.674 1.6117 2.0648 -0.9319 +57321TIP3 H282027 4.560 4.619 10.551 -0.8999 -0.8777 1.2528 +57322TIP3 OH282028 9.904 1.461 12.496 0.1703 0.2914 0.1638 +57322TIP3 H182029 9.861 1.445 12.412 1.3626 -1.9326 -0.1139 +57322TIP3 H282030 9.996 1.443 12.479 0.4415 -0.1547 1.9406 +57323TIP3 OH282031 1.950 7.202 7.882 0.0738 0.0171 0.0370 +57323TIP3 H182032 1.987 7.118 7.907 2.4135 0.3512 -1.9333 +57323TIP3 H282033 2.025 7.262 7.881 -0.5729 0.9734 -3.2855 +57324TIP3 OH282034 9.041 9.045 7.650 -0.3713 0.4392 0.1608 +57324TIP3 H182035 8.954 9.029 7.686 -0.1540 -0.4001 0.3326 +57324TIP3 H282036 9.029 9.121 7.592 -1.0466 0.8294 0.7800 +57325TIP3 OH282037 11.311 9.738 9.096 -0.1815 -0.0885 0.2571 +57325TIP3 H182038 11.244 9.805 9.082 -1.0877 -1.3250 -1.6911 +57325TIP3 H282039 11.272 9.678 9.160 -0.8458 -0.6223 -0.6209 +57326TIP3 OH282040 11.114 10.662 9.902 -0.7086 -0.1320 -0.0929 +57326TIP3 H182041 11.034 10.629 9.861 0.5798 -0.8150 -2.2264 +57326TIP3 H282042 11.160 10.708 9.832 0.3562 1.0542 1.3241 +57327TIP3 OH282043 5.713 5.475 12.039 0.3813 0.1675 0.1889 +57327TIP3 H182044 5.693 5.434 11.955 1.0758 -0.0058 0.1024 +57327TIP3 H282045 5.628 5.503 12.073 -0.0567 -0.9110 0.0277 +57328TIP3 OH282046 9.138 11.562 11.470 0.8322 -0.1470 0.7073 +57328TIP3 H182047 9.152 11.468 11.480 -0.7387 -0.3684 1.1393 +57328TIP3 H282048 9.166 11.600 11.553 0.1650 -0.4160 1.0626 +57329TIP3 OH282049 6.812 11.146 11.660 0.4600 -0.4672 0.3172 +57329TIP3 H182050 6.902 11.125 11.636 -0.1527 -0.5868 -2.0621 +57329TIP3 H282051 6.815 11.238 11.687 1.1599 -0.2453 -0.4961 +57330TIP3 OH282052 2.688 0.625 9.351 0.2489 -0.3279 0.1851 +57330TIP3 H182053 2.661 0.603 9.441 -0.0095 1.4188 0.5823 +57330TIP3 H282054 2.623 0.582 9.296 0.1423 -1.0518 0.8477 +57331TIP3 OH282055 6.463 6.956 11.790 -0.1632 -0.3621 -0.2056 +57331TIP3 H182056 6.401 6.932 11.859 0.3472 -2.0204 -0.3008 +57331TIP3 H282057 6.409 6.999 11.723 -0.7743 0.6232 0.8742 +57332TIP3 OH282058 5.774 2.142 13.137 -0.3457 0.7268 -0.3172 +57332TIP3 H182059 5.846 2.205 13.137 0.6689 -0.4009 -0.4029 +57332TIP3 H282060 5.787 2.090 13.216 -0.0904 -0.5391 -1.1601 +57333TIP3 OH282061 3.236 1.613 14.471 -0.6919 0.1637 -0.5135 +57333TIP3 H182062 3.158 1.642 14.424 -2.0444 0.2038 1.5935 +57333TIP3 H282063 3.237 1.666 14.551 1.9280 0.6629 -0.7992 +57334TIP3 OH282064 5.983 1.132 12.410 -0.3130 -0.2041 -0.0591 +57334TIP3 H182065 6.026 1.052 12.379 0.7515 0.1946 0.3657 +57334TIP3 H282066 6.003 1.198 12.344 -1.4265 -0.3311 -0.5556 +57335TIP3 OH282067 9.277 6.908 9.499 -0.0162 -0.0669 0.4193 +57335TIP3 H182068 9.274 6.855 9.578 -1.5140 0.2548 0.5947 +57335TIP3 H282069 9.321 6.988 9.526 3.0023 -1.4261 -0.0341 +57336TIP3 OH282070 11.482 8.570 8.611 -0.2217 -0.3799 -0.6006 +57336TIP3 H182071 11.524 8.527 8.686 -0.8397 0.9416 0.5605 +57336TIP3 H282072 11.388 8.556 8.624 -0.5940 2.5931 0.7645 +57337TIP3 OH282073 7.317 10.803 12.321 -0.5620 -0.0082 0.7819 +57337TIP3 H182074 7.240 10.750 12.301 0.4251 -1.7695 1.4412 +57337TIP3 H282075 7.364 10.810 12.238 -1.6636 1.5997 0.2257 +57338TIP3 OH282076 2.152 -0.032 13.896 -0.2334 0.0499 -0.7878 +57338TIP3 H182077 2.140 0.055 13.858 0.4947 0.5384 0.0762 +57338TIP3 H282078 2.135 -0.020 13.989 -0.8623 -0.8959 -0.7661 +57339TIP3 OH282079 7.321 7.045 8.762 0.1465 0.4659 -0.0650 +57339TIP3 H182080 7.327 7.034 8.668 0.9437 0.8864 -0.0754 +57339TIP3 H282081 7.388 7.111 8.783 1.4750 -1.1184 1.0456 +57340TIP3 OH282082 9.225 11.435 15.438 -0.1162 -1.0483 -0.4390 +57340TIP3 H182083 9.235 11.361 15.378 2.1770 -1.2252 0.0825 +57340TIP3 H282084 9.314 11.464 15.457 -0.8849 0.7822 0.7160 +57341TIP3 OH282085 0.242 7.567 13.896 0.5609 -0.1040 -0.7301 +57341TIP3 H182086 0.236 7.613 13.980 -1.3198 -1.3042 -0.1587 +57341TIP3 H282087 0.271 7.479 13.919 -0.6658 -0.6546 -1.2282 +57342TIP3 OH282088 10.330 10.198 13.326 -0.3402 0.3542 -0.1553 +57342TIP3 H182089 10.322 10.163 13.237 -0.4550 1.5109 -0.6191 +57342TIP3 H282090 10.376 10.129 13.375 2.8252 0.9910 -1.9372 +57343TIP3 OH282091 5.756 4.760 11.538 0.2143 -0.1017 0.6184 +57343TIP3 H182092 5.804 4.840 11.516 0.2712 0.6102 3.0725 +57343TIP3 H282093 5.792 4.694 11.479 2.4542 0.9683 0.6787 +57344TIP3 OH282094 4.683 8.100 9.232 -0.2924 -0.5555 0.0200 +57344TIP3 H182095 4.688 8.164 9.162 0.6198 -1.8313 -1.1336 +57344TIP3 H282096 4.774 8.074 9.248 -0.6724 -1.9477 0.0774 +57345TIP3 OH282097 4.338 3.572 12.341 0.3852 -0.0548 0.0191 +57345TIP3 H182098 4.249 3.600 12.366 0.8646 0.0747 1.6831 +57345TIP3 H282099 4.354 3.617 12.259 -0.5820 1.0161 0.3791 +57346TIP3 OH282100 7.364 1.911 10.639 -0.5622 0.1025 -0.1506 +57346TIP3 H182101 7.441 1.958 10.609 -0.4602 0.1405 0.1693 +57346TIP3 H282102 7.312 1.977 10.685 -0.7821 0.0756 -0.3608 +57347TIP3 OH282103 0.894 8.853 9.564 -0.1229 0.2559 -0.3859 +57347TIP3 H182104 0.903 8.761 9.538 0.4597 -0.1465 1.1325 +57347TIP3 H282105 0.979 8.875 9.602 -0.4473 1.2600 -0.2337 +57348TIP3 OH282106 11.242 0.214 12.468 0.3878 -0.2216 0.5089 +57348TIP3 H182107 11.265 0.164 12.389 1.2497 -0.9044 1.1623 +57348TIP3 H282108 11.290 0.170 12.539 -0.5382 0.2351 1.4548 +57349TIP3 OH282109 0.785 1.362 15.208 0.6483 0.0689 0.6216 +57349TIP3 H182110 0.787 1.297 15.279 -0.1980 0.3137 0.8769 +57349TIP3 H282111 0.874 1.359 15.172 1.1309 0.0151 1.7519 +57350TIP3 OH282112 5.066 11.444 11.677 0.4635 0.5443 0.0445 +57350TIP3 H182113 5.074 11.417 11.769 -0.5439 1.5732 0.4660 +57350TIP3 H282114 5.022 11.529 11.682 -2.0968 -0.6006 -1.5109 +57351TIP3 OH282115 7.459 1.762 14.311 0.6076 -0.2814 0.1948 +57351TIP3 H182116 7.403 1.772 14.388 -0.3340 2.1263 -0.7116 +57351TIP3 H282117 7.403 1.784 14.237 2.0574 -0.4213 -0.9925 +57352TIP3 OH282118 8.934 1.903 11.061 0.0667 -0.3527 -0.3987 +57352TIP3 H182119 8.939 1.971 10.994 -0.2259 -0.4074 -0.4754 +57352TIP3 H282120 8.892 1.829 11.018 -0.4995 -0.2459 -0.0355 +57353TIP3 OH282121 0.807 10.816 13.984 -0.3786 0.1959 0.0835 +57353TIP3 H182122 0.833 10.852 14.069 0.2309 -1.3698 0.5884 +57353TIP3 H282123 0.735 10.872 13.956 0.7637 2.0381 0.6400 +57354TIP3 OH282124 6.669 5.537 10.868 0.6136 -0.2506 0.2965 +57354TIP3 H182125 6.703 5.522 10.956 -1.5102 1.5379 1.5423 +57354TIP3 H282126 6.590 5.483 10.863 1.5694 -1.6135 -1.2000 +57355TIP3 OH282127 11.553 10.806 12.200 -0.1884 0.6588 -0.0251 +57355TIP3 H182128 11.570 10.823 12.108 -0.7809 -0.6899 -0.4001 +57355TIP3 H282129 11.548 10.893 12.240 1.8419 1.2161 -0.9097 +57356TIP3 OH282130 6.226 10.826 12.363 0.0515 0.3114 -0.2225 +57356TIP3 H182131 6.259 10.915 12.377 1.1587 0.0153 -0.8136 +57356TIP3 H282132 6.168 10.833 12.287 -0.3304 0.6342 0.0980 +57357TIP3 OH282133 4.885 11.537 13.415 0.1120 0.4084 0.2951 +57357TIP3 H182134 4.945 11.565 13.484 1.3100 0.5634 -0.7793 +57357TIP3 H282135 4.915 11.449 13.391 1.4944 1.4086 -1.9181 +57358TIP3 OH282136 0.588 1.141 12.185 0.5623 0.2027 0.1333 +57358TIP3 H182137 0.535 1.184 12.118 0.0043 -0.8545 -0.1176 +57358TIP3 H282138 0.678 1.163 12.162 0.3228 0.7474 -0.3236 +57359TIP3 OH282139 6.766 11.361 9.063 -0.3542 0.0852 -0.6041 +57359TIP3 H182140 6.704 11.366 9.135 0.6499 1.5945 0.2125 +57359TIP3 H282141 6.839 11.309 9.097 -0.9592 -1.3673 -1.4326 +57360TIP3 OH282142 6.337 10.046 11.775 0.2067 0.1603 -0.4918 +57360TIP3 H182143 6.281 9.979 11.735 0.7467 -0.9193 0.4729 +57360TIP3 H282144 6.283 10.124 11.780 -0.9741 -0.6577 -0.2274 +57361TIP3 OH282145 5.336 0.698 9.334 0.0914 -0.2228 -0.4659 +57361TIP3 H182146 5.344 0.763 9.403 -1.6773 -0.4036 -0.0395 +57361TIP3 H282147 5.387 0.623 9.366 1.2128 0.5183 -0.4590 +57362TIP3 OH282148 5.375 1.064 13.789 -0.4005 0.1555 0.3323 +57362TIP3 H182149 5.389 0.970 13.788 -1.9798 -0.1217 0.9464 +57362TIP3 H282150 5.384 1.092 13.698 -1.6019 -0.8830 -0.1336 +57363TIP3 OH282151 11.531 5.970 13.544 0.5431 -0.2587 -0.2448 +57363TIP3 H182152 11.487 6.054 13.560 -0.7355 -0.7710 -0.9002 +57363TIP3 H282153 11.621 5.985 13.571 0.4485 1.4544 -0.7148 +57364TIP3 OH282154 3.666 2.987 8.568 0.4503 -0.3247 -0.3278 +57364TIP3 H182155 3.753 3.012 8.596 0.0010 1.4931 -0.4333 +57364TIP3 H282156 3.615 2.982 8.648 0.1219 0.9274 -0.4353 +57365TIP3 OH282157 1.425 6.715 9.716 -0.0564 0.1617 0.0691 +57365TIP3 H182158 1.436 6.626 9.682 0.4782 -0.3214 1.4402 +57365TIP3 H282159 1.499 6.764 9.679 0.7922 -0.4761 0.8900 +57366TIP3 OH282160 9.229 4.322 11.451 0.0784 -0.1166 0.0654 +57366TIP3 H182161 9.276 4.352 11.528 1.8061 -2.0011 -0.1864 +57366TIP3 H282162 9.162 4.262 11.485 -0.3912 0.4817 0.2134 +57367TIP3 OH282163 7.193 8.516 11.341 -0.2935 0.2253 0.3261 +57367TIP3 H182164 7.229 8.579 11.279 -2.4468 1.6340 0.3900 +57367TIP3 H282165 7.139 8.458 11.288 2.0627 -1.9906 0.1941 +57368TIP3 OH282166 9.566 5.152 8.824 0.1685 -0.3330 0.5826 +57368TIP3 H182167 9.541 5.161 8.916 1.8514 0.5107 1.0078 +57368TIP3 H282168 9.572 5.242 8.792 1.8177 -0.4965 0.3236 +57369TIP3 OH282169 7.705 10.602 12.632 0.7005 0.2121 -0.1333 +57369TIP3 H182170 7.738 10.550 12.559 0.1574 -3.2696 1.8695 +57369TIP3 H282171 7.615 10.626 12.606 1.3514 1.2739 -1.5576 +57370TIP3 OH282172 4.537 1.839 7.260 -0.0304 0.4553 -0.2016 +57370TIP3 H182173 4.522 1.917 7.314 -1.1973 -0.9446 1.6446 +57370TIP3 H282174 4.469 1.778 7.288 0.7468 -1.1754 -1.7157 +57371TIP3 OH282175 4.919 4.569 10.536 -0.6103 -0.1805 0.4108 +57371TIP3 H182176 4.824 4.564 10.537 -0.6177 -1.8649 -1.9165 +57371TIP3 H282177 4.942 4.584 10.444 1.3735 1.2659 1.0605 +57372TIP3 OH282178 8.268 6.927 9.582 -0.5641 0.7098 0.0479 +57372TIP3 H182179 8.287 6.836 9.607 1.2390 0.5028 -1.8260 +57372TIP3 H282180 8.181 6.943 9.618 -0.5697 -1.4535 1.2150 +57373TIP3 OH282181 1.077 7.293 13.624 0.0549 0.0231 -0.4602 +57373TIP3 H182182 0.996 7.289 13.674 0.1770 -0.0410 -0.2677 +57373TIP3 H282183 1.049 7.309 13.534 -0.2638 -1.6316 -0.6829 +57374TIP3 OH282184 3.500 7.830 13.782 0.0768 -0.2163 -0.3103 +57374TIP3 H182185 3.555 7.871 13.849 0.9640 0.8843 -1.6566 +57374TIP3 H282186 3.425 7.889 13.773 0.6227 0.3629 -1.2038 +57375TIP3 OH282187 1.731 1.782 10.458 -0.0102 0.0285 -0.4642 +57375TIP3 H182188 1.698 1.863 10.497 -2.3582 -0.6309 -0.9301 +57375TIP3 H282189 1.778 1.738 10.529 0.2314 1.2080 0.1282 +57376TIP3 OH282190 5.093 0.697 10.312 0.1459 -0.6657 -0.1061 +57376TIP3 H182191 5.082 0.621 10.370 -0.2277 -0.7496 -0.2846 +57376TIP3 H282192 5.133 0.764 10.368 3.6174 -1.9994 -0.6955 +57377TIP3 OH282193 10.327 6.166 14.292 -0.8996 0.0551 0.0094 +57377TIP3 H182194 10.351 6.258 14.288 -1.0640 0.1641 1.0853 +57377TIP3 H282195 10.379 6.131 14.365 0.6951 -1.1982 -1.6228 +57378TIP3 OH282196 0.745 9.137 14.580 0.2116 -0.5772 -0.3001 +57378TIP3 H182197 0.725 9.171 14.667 1.2576 -2.0556 0.5736 +57378TIP3 H282198 0.659 9.116 14.542 -0.2637 0.2170 0.3158 +57379TIP3 OH282199 10.690 6.016 9.757 -0.5155 0.0874 -0.0633 +57379TIP3 H182200 10.755 6.078 9.790 -0.5107 -0.4187 0.9083 +57379TIP3 H282201 10.627 6.071 9.710 0.9671 0.5101 -1.6693 +57380TIP3 OH282202 11.167 10.248 9.619 0.2148 0.4745 -0.3430 +57380TIP3 H182203 11.115 10.267 9.697 0.6000 1.9501 -0.4269 +57380TIP3 H282204 11.257 10.267 9.645 0.7561 -1.9073 -0.2455 +57381TIP3 OH282205 10.012 8.544 12.657 0.3562 0.0449 -0.5781 +57381TIP3 H182206 9.920 8.517 12.655 1.3116 -3.8822 -0.8083 +57381TIP3 H282207 10.039 8.540 12.565 0.5561 2.2591 -0.6512 +57382TIP3 OH282208 3.410 1.033 8.662 -0.4782 -0.4004 -0.0664 +57382TIP3 H182209 3.371 1.045 8.576 0.1412 -0.7372 -0.3961 +57382TIP3 H282210 3.405 0.939 8.678 2.2787 -0.8262 -1.1436 +57383TIP3 OH282211 4.838 10.563 7.992 -0.0425 0.4359 -0.3147 +57383TIP3 H182212 4.933 10.558 8.002 -0.1859 -0.8414 0.5836 +57383TIP3 H282213 4.814 10.482 7.947 -0.8068 0.2716 0.3657 +57384TIP3 OH282214 5.080 10.933 14.403 0.2742 0.0314 0.8746 +57384TIP3 H182215 5.008 10.985 14.366 0.3224 -0.2985 0.3065 +57384TIP3 H282216 5.106 10.875 14.332 -1.0888 -2.1826 2.0734 +57385TIP3 OH282217 11.232 3.223 15.268 -0.4057 0.1506 0.4531 +57385TIP3 H182218 11.304 3.263 15.315 -0.5445 0.1427 0.6706 +57385TIP3 H282219 11.171 3.296 15.250 -0.2673 0.1885 0.1265 +57386TIP3 OH282220 5.228 1.730 12.992 -0.3204 0.1955 0.0271 +57386TIP3 H182221 5.229 1.638 13.018 0.0781 -0.9657 -3.5399 +57386TIP3 H282222 5.136 1.749 12.972 -0.1857 0.0280 -0.7958 +57387TIP3 OH282223 10.054 8.923 12.191 -0.0731 0.2177 0.3145 +57387TIP3 H182224 10.075 8.912 12.098 -0.5128 0.1775 0.2157 +57387TIP3 H282225 10.102 8.852 12.235 -0.2178 -0.0357 0.0674 +57388TIP3 OH282226 1.666 5.875 8.861 -0.3816 0.0216 0.3316 +57388TIP3 H182227 1.734 5.843 8.920 0.3959 0.7131 -0.1589 +57388TIP3 H282228 1.584 5.860 8.908 0.0189 -1.6768 0.5500 +57389TIP3 OH282229 10.473 3.153 14.383 0.0859 0.5761 -0.2645 +57389TIP3 H182230 10.531 3.078 14.395 2.8320 1.9867 -3.3416 +57389TIP3 H282231 10.482 3.203 14.464 -0.1504 -1.2855 0.9758 +57390TIP3 OH282232 5.970 3.946 11.797 -0.1984 0.1111 0.4891 +57390TIP3 H182233 5.914 3.869 11.800 1.2225 -0.9390 1.2332 +57390TIP3 H282234 6.009 3.944 11.709 -0.7550 0.4337 0.2301 +57391TIP3 OH282235 7.223 8.746 9.777 0.1789 0.1492 0.1078 +57391TIP3 H182236 7.203 8.684 9.846 0.3869 -1.2945 -1.0765 +57391TIP3 H282237 7.170 8.718 9.703 0.1284 1.5138 -0.4003 +57392TIP3 OH282238 6.100 0.224 13.857 0.2943 0.3068 -0.7134 +57392TIP3 H182239 6.161 0.283 13.900 -0.4995 0.6955 -0.0908 +57392TIP3 H282240 6.100 0.251 13.765 0.9698 0.3676 -0.6962 +57393TIP3 OH282241 9.995 11.089 15.317 0.2705 0.0608 0.0503 +57393TIP3 H182242 10.068 11.065 15.260 0.5066 -1.0444 0.7831 +57393TIP3 H282243 9.967 11.175 15.285 1.9226 0.5444 -0.2244 +57394TIP3 OH282244 5.055 2.814 13.891 -0.4320 0.1259 -0.0421 +57394TIP3 H182245 5.141 2.790 13.927 -0.9008 -1.0815 0.3247 +57394TIP3 H282246 5.001 2.833 13.967 -1.1545 -1.4895 -0.1201 +57395TIP3 OH282247 0.454 5.616 14.630 0.0498 -0.2564 -0.4168 +57395TIP3 H182248 0.419 5.527 14.629 1.5674 -0.8817 -1.4189 +57395TIP3 H282249 0.514 5.619 14.556 0.7418 1.3155 0.1623 +57396TIP3 OH282250 1.760 11.078 12.076 -0.1892 -0.0253 0.1535 +57396TIP3 H182251 1.792 11.057 11.988 -2.9470 -1.3981 -0.6698 +57396TIP3 H282252 1.732 10.993 12.112 -1.0046 0.7872 1.5151 +57397TIP3 OH282253 4.908 0.504 8.051 0.3972 0.5732 0.1951 +57397TIP3 H182254 4.943 0.415 8.047 1.8594 1.1201 0.2671 +57397TIP3 H282255 4.974 0.554 8.099 -1.5918 1.1687 2.5021 +57398TIP3 OH282256 9.087 2.818 13.446 0.4529 -0.5078 -0.2832 +57398TIP3 H182257 9.131 2.860 13.372 0.7296 1.0448 0.7000 +57398TIP3 H282258 8.999 2.855 13.445 0.1813 -1.1438 -0.3339 +57399TIP3 OH282259 3.255 11.164 14.142 -0.0020 -0.0080 -0.6413 +57399TIP3 H182260 3.185 11.210 14.096 0.3762 1.8749 0.5224 +57399TIP3 H282261 3.280 11.093 14.084 -1.1216 0.8390 -2.2432 +57400TIP3 OH282262 9.073 0.858 8.365 0.1156 -0.1637 0.0657 +57400TIP3 H182263 9.005 0.924 8.377 -1.3323 -1.6125 0.1461 +57400TIP3 H282264 9.115 0.882 8.283 -0.2208 0.9728 0.2039 +57401TIP3 OH282265 11.190 4.275 10.766 -0.2819 0.2588 -0.0374 +57401TIP3 H182266 11.101 4.241 10.770 -0.3169 0.2014 -1.1593 +57401TIP3 H282267 11.237 4.225 10.833 -0.8110 -0.5410 -0.2512 +57402TIP3 OH282268 8.523 9.142 11.409 0.4387 -0.1038 0.2226 +57402TIP3 H182269 8.550 9.083 11.339 -1.6047 0.9808 -1.6218 +57402TIP3 H282270 8.530 9.230 11.370 1.1388 0.7031 2.0780 +57403TIP3 OH282271 6.330 7.759 12.903 -0.0364 0.5706 0.8457 +57403TIP3 H182272 6.278 7.699 12.849 2.5416 -2.3817 1.3630 +57403TIP3 H282273 6.269 7.787 12.972 -1.8638 0.0827 -0.4931 +57404TIP3 OH282274 9.232 6.553 14.113 0.3204 0.0902 -0.3908 +57404TIP3 H182275 9.244 6.572 14.020 -1.5060 -0.5924 -0.8145 +57404TIP3 H282276 9.221 6.458 14.118 -2.4600 0.3367 0.0693 +57405TIP3 OH282277 1.579 9.703 13.126 -0.2663 -0.5905 0.2096 +57405TIP3 H182278 1.565 9.792 13.093 0.3992 -1.0512 -1.4294 +57405TIP3 H282279 1.492 9.665 13.130 -0.4291 -0.3325 -0.5568 +57406TIP3 OH282280 1.400 10.823 7.755 -0.0048 0.4170 -0.7518 +57406TIP3 H182281 1.368 10.810 7.666 0.1448 0.1359 -0.7653 +57406TIP3 H282282 1.442 10.740 7.778 1.0783 0.9070 -0.8866 +57407TIP3 OH282283 10.475 4.666 12.314 0.2107 -0.1585 -0.2743 +57407TIP3 H182284 10.568 4.656 12.295 -0.0418 0.1470 -1.8127 +57407TIP3 H282285 10.461 4.618 12.395 1.2903 -2.1341 -1.1981 +57408TIP3 OH282286 0.730 3.958 10.063 0.1914 0.2215 -0.1511 +57408TIP3 H182287 0.636 3.970 10.052 0.1903 1.2126 0.8736 +57408TIP3 H282288 0.738 3.875 10.110 -0.1640 0.2084 -0.1127 +57409TIP3 OH282289 6.535 8.546 9.694 0.2459 -0.2713 -0.2811 +57409TIP3 H182290 6.556 8.548 9.601 1.7899 -1.7526 -0.0219 +57409TIP3 H282291 6.490 8.463 9.707 0.6744 -0.4090 0.3953 +57410TIP3 OH282292 1.406 6.810 8.444 0.5691 -0.1751 -0.2379 +57410TIP3 H182293 1.366 6.841 8.525 0.3467 -0.9931 -0.0279 +57410TIP3 H282294 1.429 6.719 8.462 -0.1782 -0.5984 -1.3406 +57411TIP3 OH282295 8.021 0.711 10.981 0.2303 0.2421 -0.3134 +57411TIP3 H182296 8.104 0.664 10.984 1.1788 1.8282 -0.2439 +57411TIP3 H282297 7.971 0.677 11.054 1.5305 0.4666 0.7178 +57412TIP3 OH282298 10.105 8.300 12.766 0.5550 -0.6924 0.6407 +57412TIP3 H182299 10.059 8.382 12.752 1.2404 -0.4075 0.0203 +57412TIP3 H282300 10.136 8.304 12.857 0.1316 -0.5036 0.7770 +57413TIP3 OH282301 7.903 9.918 8.752 -0.3273 0.2070 0.2728 +57413TIP3 H182302 7.863 9.928 8.838 0.9678 0.6824 0.8420 +57413TIP3 H282303 7.995 9.941 8.765 0.0990 -0.6154 -1.0356 +57414TIP3 OH282304 8.663 6.006 11.337 0.2174 -0.1279 0.1780 +57414TIP3 H182305 8.600 5.935 11.331 1.0451 -0.8948 0.4162 +57414TIP3 H282306 8.617 6.074 11.387 -0.1073 -1.0281 1.1537 +57415TIP3 OH282307 5.762 5.967 11.965 0.0387 -0.2510 -0.0012 +57415TIP3 H182308 5.705 5.894 11.989 -0.5039 -0.3748 -1.5766 +57415TIP3 H282309 5.851 5.934 11.982 -0.2005 -1.2900 -0.6836 +57416TIP3 OH282310 3.162 2.951 7.519 0.7737 0.6366 -0.0260 +57416TIP3 H182311 3.215 2.875 7.498 -0.0306 -0.0723 0.4601 +57416TIP3 H282312 3.079 2.936 7.474 0.4442 0.9930 0.4541 +57417TIP3 OH282313 10.513 1.032 14.870 0.2398 -0.0034 -0.0885 +57417TIP3 H182314 10.526 1.093 14.943 -0.8157 -1.5698 1.4998 +57417TIP3 H282315 10.439 1.069 14.821 0.6606 0.8187 -0.1321 +57418TIP3 OH282316 1.874 7.032 13.220 0.4799 -0.1430 -0.4660 +57418TIP3 H182317 1.935 7.005 13.289 0.1387 -0.3364 -0.2343 +57418TIP3 H282318 1.873 7.128 13.225 0.8500 -0.1340 -0.5461 +57419TIP3 OH282319 3.635 4.964 13.687 0.4731 -0.1697 -0.4808 +57419TIP3 H182320 3.629 5.056 13.662 -2.2130 0.3584 1.5831 +57419TIP3 H282321 3.547 4.929 13.672 0.6193 -1.5781 1.5497 +57420TIP3 OH282322 7.484 5.740 7.113 -0.0959 0.2772 -0.5216 +57420TIP3 H182323 7.543 5.718 7.185 -0.8308 0.8967 0.3040 +57420TIP3 H282324 7.421 5.801 7.152 -0.1149 1.1560 -1.8654 +57421TIP3 OH282325 10.766 1.741 9.444 0.1817 -0.4815 0.7687 +57421TIP3 H182326 10.676 1.772 9.444 0.3181 -0.0738 0.7354 +57421TIP3 H282327 10.811 1.799 9.382 0.0799 -1.8569 -0.6502 +57422TIP3 OH282328 2.657 0.609 13.229 -0.8485 -0.1698 -0.0722 +57422TIP3 H182329 2.716 0.614 13.154 -1.4044 -0.8380 -0.5620 +57422TIP3 H282330 2.592 0.677 13.212 0.4097 1.4074 1.0643 +57423TIP3 OH282331 10.812 4.992 11.112 -0.7101 0.2037 0.1743 +57423TIP3 H182332 10.732 5.025 11.071 -0.3774 1.5198 0.5313 +57423TIP3 H282333 10.858 5.071 11.142 0.9286 -0.4937 -0.4029 +57424TIP3 OH282334 -0.002 2.279 10.465 -0.4234 -0.1377 0.8235 +57424TIP3 H182335 0.091 2.290 10.488 0.0411 -1.0467 -0.5293 +57424TIP3 H282336 -0.006 2.298 10.372 -1.6885 0.2793 0.9438 +57425TIP3 OH282337 1.470 8.642 10.255 0.3937 -0.1213 -0.0017 +57425TIP3 H182338 1.454 8.547 10.247 0.9397 -0.3088 0.9709 +57425TIP3 H282339 1.460 8.660 10.349 3.3782 0.1848 0.3541 +57426TIP3 OH282340 9.835 10.315 10.141 -0.1158 -0.0580 0.0707 +57426TIP3 H182341 9.782 10.362 10.205 -0.1635 -0.0993 0.0620 +57426TIP3 H282342 9.906 10.376 10.119 -1.1221 0.7142 -1.2192 +57427TIP3 OH282343 6.229 8.373 10.840 -0.0401 -0.1113 -0.0037 +57427TIP3 H182344 6.288 8.379 10.765 0.0148 -1.7209 -0.1248 +57427TIP3 H282345 6.168 8.303 10.818 -1.8094 1.2515 0.2899 +57428TIP3 OH282346 2.179 8.920 12.123 0.3482 0.1977 0.0584 +57428TIP3 H182347 2.088 8.892 12.111 0.2561 0.4439 0.1696 +57428TIP3 H282348 2.228 8.869 12.058 0.0817 0.3293 -0.2510 +57429TIP3 OH282349 5.574 6.237 8.739 0.0834 -0.5641 0.1601 +57429TIP3 H182350 5.561 6.328 8.713 -1.8892 0.2807 3.4516 +57429TIP3 H282351 5.492 6.194 8.714 -1.3658 0.0079 3.4467 +57430TIP3 OH282352 7.672 10.970 15.174 -0.1463 0.0518 0.2066 +57430TIP3 H182353 7.692 11.042 15.113 -1.4736 1.4017 1.2738 +57430TIP3 H282354 7.578 10.956 15.163 -0.1152 -0.7246 0.8677 +57431TIP3 OH282355 2.093 1.216 10.446 0.1124 0.9708 0.1628 +57431TIP3 H182356 2.073 1.177 10.361 -0.5366 0.8556 0.3589 +57431TIP3 H282357 2.186 1.201 10.458 0.2393 1.1049 -0.5869 +57432TIP3 OH282358 6.922 5.317 8.739 0.2311 0.4210 0.6517 +57432TIP3 H182359 6.827 5.315 8.726 0.3221 2.5017 -0.8474 +57432TIP3 H282360 6.955 5.240 8.693 -0.7026 -0.1855 0.9796 +57433TIP3 OH282361 5.947 4.950 10.106 0.6702 0.5940 -0.0459 +57433TIP3 H182362 5.940 5.021 10.042 -1.6479 -0.8518 -1.5368 +57433TIP3 H282363 6.027 4.904 10.082 0.5241 0.8596 -1.0746 +57434TIP3 OH282364 6.094 6.670 14.736 0.3890 0.0639 -0.3644 +57434TIP3 H182365 6.021 6.720 14.701 -0.0358 0.6058 1.2230 +57434TIP3 H282366 6.119 6.716 14.816 1.2512 -1.1668 0.1126 +57435TIP3 OH282367 8.895 4.071 10.761 0.2345 0.3792 0.4352 +57435TIP3 H182368 8.833 4.054 10.831 -0.3356 -0.0968 -0.1729 +57435TIP3 H282369 8.843 4.065 10.681 0.4794 2.6710 0.0228 +57436TIP3 OH282370 9.685 8.750 8.356 0.2970 0.2490 -0.7577 +57436TIP3 H182371 9.764 8.729 8.306 0.6501 0.2596 -0.2094 +57436TIP3 H282372 9.713 8.816 8.419 -0.2165 0.4605 -0.7483 +57437TIP3 OH282373 8.268 7.535 13.453 0.2728 0.0160 0.2137 +57437TIP3 H182374 8.226 7.472 13.512 0.5231 -0.1999 0.1621 +57437TIP3 H282375 8.247 7.621 13.491 0.7315 -0.1336 0.8219 +57438TIP3 OH282376 7.416 4.926 11.037 0.1472 -0.7238 -0.1456 +57438TIP3 H182377 7.462 5.002 11.072 0.7307 -1.4785 0.7614 +57438TIP3 H282378 7.324 4.952 11.034 0.5486 0.7186 -1.7449 +57439TIP3 OH282379 9.592 11.233 8.041 0.0494 0.3588 0.1724 +57439TIP3 H182380 9.518 11.178 8.015 -0.2144 0.7549 0.0749 +57439TIP3 H282381 9.587 11.237 8.136 0.6194 -0.5406 0.2510 +57440TIP3 OH282382 5.773 10.536 10.864 -0.0469 0.6481 -0.2870 +57440TIP3 H182383 5.795 10.458 10.916 -0.7641 0.3799 -0.3779 +57440TIP3 H282384 5.683 10.521 10.835 -0.5132 1.9164 0.4401 +57441TIP3 OH282385 3.074 5.901 9.054 0.5546 0.0267 0.1529 +57441TIP3 H182386 3.044 5.914 9.144 -0.3369 1.5363 -0.3256 +57441TIP3 H282387 3.020 5.960 9.002 0.9497 -0.9230 -1.4085 +57442TIP3 OH282388 10.802 0.647 13.829 0.1877 -0.7089 0.1690 +57442TIP3 H182389 10.859 0.719 13.855 -0.2189 -0.5636 0.6856 +57442TIP3 H282390 10.742 0.686 13.765 -0.0306 -0.5834 0.4469 +57443TIP3 OH282391 9.276 0.624 15.224 -0.1158 -0.3157 0.0490 +57443TIP3 H182392 9.364 0.596 15.197 -0.5222 -0.5827 -1.0226 +57443TIP3 H282393 9.283 0.634 15.319 0.5229 -2.4148 0.2740 +57444TIP3 OH282394 8.627 0.303 8.664 -0.9341 0.7314 0.2366 +57444TIP3 H182395 8.574 0.296 8.585 -0.7318 -0.0716 0.1630 +57444TIP3 H282396 8.662 0.214 8.678 0.3226 1.2149 0.3156 +57445TIP3 OH282397 11.006 10.081 12.813 -0.2201 -0.2532 -0.0519 +57445TIP3 H182398 11.058 10.148 12.858 0.8795 -1.0586 -0.0932 +57445TIP3 H282399 10.980 10.020 12.882 -0.4741 -0.2563 -0.1511 +57446TIP3 OH282400 9.489 0.969 8.943 0.2567 -0.6900 -0.0704 +57446TIP3 H182401 9.570 0.977 8.892 0.2202 -0.8402 -0.1537 +57446TIP3 H282402 9.499 1.033 9.014 -0.1349 0.2481 -0.8434 +57447TIP3 OH282403 8.413 9.261 13.369 -0.1927 0.1000 0.1816 +57447TIP3 H182404 8.350 9.197 13.336 0.2874 -0.4499 0.3046 +57447TIP3 H282405 8.384 9.345 13.333 -1.3607 -0.0433 0.7586 +57448TIP3 OH282406 5.995 1.907 8.821 -0.4866 -0.4838 -0.2511 +57448TIP3 H182407 5.998 1.827 8.873 -1.0718 -0.2684 0.1266 +57448TIP3 H282408 5.914 1.901 8.771 -0.7859 0.0876 0.1459 +57449TIP3 OH282409 7.633 3.690 13.438 0.4330 -0.0204 -0.3905 +57449TIP3 H182410 7.590 3.634 13.373 2.1214 -0.9674 -0.7383 +57449TIP3 H282411 7.726 3.681 13.419 1.1893 -1.8770 3.3104 +57450TIP3 OH282412 10.606 11.143 8.907 0.3783 -0.2229 -0.4750 +57450TIP3 H182413 10.612 11.146 9.003 0.0381 0.8575 -0.4728 +57450TIP3 H282414 10.638 11.056 8.884 0.9539 -0.3097 0.5843 +57451TIP3 OH282415 7.199 3.703 13.536 -0.2302 0.1156 -0.2256 +57451TIP3 H182416 7.193 3.760 13.612 -1.3208 0.4256 -0.5433 +57451TIP3 H282417 7.259 3.748 13.476 -0.3321 0.4564 -0.0702 +57452TIP3 OH282418 3.714 8.318 13.992 0.3408 0.5901 0.5883 +57452TIP3 H182419 3.795 8.289 13.950 -0.4952 -0.4070 -0.4306 +57452TIP3 H282420 3.659 8.348 13.920 -1.4387 -1.9030 0.7436 +57453TIP3 OH282421 1.007 3.795 12.505 -0.2297 0.7330 0.3823 +57453TIP3 H182422 1.098 3.794 12.476 -0.8729 -0.1946 -1.8242 +57453TIP3 H282423 0.965 3.861 12.449 -0.5501 2.8399 2.8974 +57454TIP3 OH282424 6.412 9.643 9.043 -0.1909 -0.4431 -0.0578 +57454TIP3 H182425 6.490 9.595 9.073 -0.8106 -1.3977 0.1012 +57454TIP3 H282426 6.414 9.725 9.092 1.9970 0.6419 -1.8366 +57455TIP3 OH282427 0.075 2.781 14.243 -0.1190 -1.0269 -0.1900 +57455TIP3 H182428 0.115 2.707 14.290 -0.5280 -1.2542 -0.1896 +57455TIP3 H282429 0.101 2.768 14.152 1.4863 -0.0468 0.0965 +57456TIP3 OH282430 10.248 9.042 13.194 -0.1690 0.6143 0.0095 +57456TIP3 H182431 10.285 8.989 13.265 0.3170 0.1594 -0.5791 +57456TIP3 H282432 10.310 9.033 13.122 -1.5853 -0.4419 -1.1379 +57457TIP3 OH282433 10.175 1.275 13.728 -0.3296 0.2044 -0.5400 +57457TIP3 H182434 10.132 1.353 13.691 -1.2702 0.8768 1.7814 +57457TIP3 H282435 10.169 1.287 13.823 -0.3291 -2.6247 -0.0900 +57458TIP3 OH282436 0.955 6.755 8.208 -0.1592 -0.1061 -0.0527 +57458TIP3 H182437 0.936 6.702 8.285 -1.0519 1.1027 0.6000 +57458TIP3 H282438 1.048 6.777 8.216 -0.3533 0.4061 0.9595 +57459TIP3 OH282439 11.300 6.148 14.210 -0.1372 -0.4512 -0.9453 +57459TIP3 H182440 11.363 6.115 14.274 0.4365 0.1487 -1.1814 +57459TIP3 H282441 11.314 6.095 14.132 -0.4809 -0.8477 -0.7350 +57460TIP3 OH282442 10.911 8.509 13.250 -0.5502 0.0088 -0.5105 +57460TIP3 H182443 10.849 8.581 13.234 -1.9960 -1.0641 0.0036 +57460TIP3 H282444 10.864 8.431 13.221 0.5943 -0.8425 -0.1114 +57461TIP3 OH282445 10.921 7.548 9.949 0.1683 -0.1378 0.0926 +57461TIP3 H182446 10.886 7.542 9.860 0.8966 -0.5164 -0.1780 +57461TIP3 H282447 10.881 7.627 9.985 -0.4311 -0.1878 -0.4312 +57462TIP3 OH282448 6.960 6.192 14.087 0.1840 -0.2361 -0.8738 +57462TIP3 H182449 6.952 6.102 14.118 1.9682 0.4423 1.9327 +57462TIP3 H282450 6.980 6.184 13.993 -0.0834 -2.7221 -0.7655 +57463TIP3 OH282451 7.281 9.573 14.601 0.6930 -0.2812 -0.0774 +57463TIP3 H182452 7.274 9.668 14.594 0.8050 -0.1902 0.8565 +57463TIP3 H282453 7.195 9.545 14.633 0.8347 -0.4331 0.1706 +57464TIP3 OH282454 4.101 1.622 10.043 0.2897 0.3055 0.2334 +57464TIP3 H182455 4.190 1.607 10.011 0.3989 0.4215 0.4802 +57464TIP3 H282456 4.045 1.579 9.978 0.5344 0.0424 0.1938 +57465TIP3 OH282457 8.017 9.590 9.150 0.2672 -0.1838 0.2693 +57465TIP3 H182458 8.012 9.685 9.141 1.9490 0.1386 1.8609 +57465TIP3 H282459 8.110 9.570 9.140 0.1502 -1.4555 1.3352 +57466TIP3 OH282460 5.065 9.572 13.465 0.0084 0.5913 0.0495 +57466TIP3 H182461 5.099 9.532 13.545 -1.4226 -0.4752 0.1728 +57466TIP3 H282462 5.118 9.651 13.453 1.3468 -0.0921 1.1252 +57467TIP3 OH282463 8.767 5.973 9.468 0.0195 0.0854 -0.4469 +57467TIP3 H182464 8.833 5.907 9.484 -2.0026 -1.6130 1.5297 +57467TIP3 H282465 8.776 6.035 9.540 -0.1034 0.2346 -0.5570 +57468TIP3 OH282466 5.531 5.375 8.784 -0.7131 -0.3760 -0.3057 +57468TIP3 H182467 5.571 5.393 8.869 -1.6153 -0.7788 0.2169 +57468TIP3 H282468 5.601 5.333 8.733 -0.5975 -1.5179 0.7533 +57469TIP3 OH282469 9.960 4.718 12.177 0.6438 0.0591 0.0232 +57469TIP3 H182470 9.956 4.791 12.239 0.5173 -0.4817 0.6502 +57469TIP3 H282471 10.042 4.674 12.196 -0.9351 -2.1960 2.2072 +57470TIP3 OH282472 9.893 6.168 8.125 -0.5626 0.4988 0.8952 +57470TIP3 H182473 9.855 6.146 8.210 1.2616 -2.0649 1.1564 +57470TIP3 H282474 9.874 6.093 8.069 0.3517 1.0768 -0.2493 +57471TIP3 OH282475 6.141 9.216 13.852 0.3765 0.2077 1.0144 +57471TIP3 H182476 6.236 9.221 13.848 0.5492 -1.2025 2.2577 +57471TIP3 H282477 6.123 9.140 13.908 -1.4807 -0.9832 -1.0147 +57472TIP3 OH282478 6.841 11.269 12.940 -0.4943 0.3439 0.1812 +57472TIP3 H182479 6.782 11.268 12.865 1.6459 1.4325 -1.6546 +57472TIP3 H282480 6.790 11.310 13.010 -2.4211 -0.2895 -0.7696 +57473TIP3 OH282481 11.082 8.412 11.067 0.2337 0.2368 0.3307 +57473TIP3 H182482 10.997 8.376 11.044 0.1573 0.2801 0.5407 +57473TIP3 H282483 11.145 8.347 11.036 0.0605 -0.6172 1.7035 +57474TIP3 OH282484 5.503 3.626 9.271 0.2938 0.6678 0.0336 +57474TIP3 H182485 5.545 3.550 9.229 -2.3889 -0.8342 -0.1644 +57474TIP3 H282486 5.459 3.589 9.347 -2.2219 1.7109 -0.8282 +57475TIP3 OH282487 1.282 2.779 7.987 0.0104 0.2109 -0.1461 +57475TIP3 H182488 1.188 2.772 7.974 -0.0975 1.3325 -0.0389 +57475TIP3 H282489 1.302 2.711 8.051 -0.5507 -0.7108 -0.9284 +57476TIP3 OH282490 8.693 0.523 14.081 -0.1445 0.0893 -0.1370 +57476TIP3 H182491 8.695 0.555 14.171 -0.6084 -0.6012 0.1308 +57476TIP3 H282492 8.654 0.595 14.031 -1.3744 -0.1069 0.4896 +57477TIP3 OH282493 8.485 7.606 11.251 -0.1959 0.6532 0.6014 +57477TIP3 H182494 8.485 7.655 11.333 -0.9262 -0.2392 1.1633 +57477TIP3 H282495 8.392 7.589 11.234 -0.0425 0.7492 -0.3710 +57478TIP3 OH282496 6.528 5.768 8.446 0.0670 0.0988 -0.1568 +57478TIP3 H182497 6.442 5.748 8.408 -0.1475 1.1983 -0.2643 +57478TIP3 H282498 6.585 5.699 8.411 -1.0760 -1.6776 1.2514 +57479TIP3 OH282499 11.532 5.293 9.303 -0.5929 -0.2911 -0.0521 +57479TIP3 H182500 11.614 5.311 9.349 -1.2145 0.8940 0.6300 +57479TIP3 H282501 11.506 5.378 9.267 -2.6960 -0.1373 1.6935 +57480TIP3 OH282502 2.834 2.201 12.560 0.5286 -0.0421 0.0740 +57480TIP3 H182503 2.834 2.111 12.593 -1.4450 -0.0646 0.1557 +57480TIP3 H282504 2.879 2.196 12.476 2.5485 -0.6248 1.1135 +57481TIP3 OH282505 0.584 2.728 11.851 -0.1735 -0.1527 -0.1251 +57481TIP3 H182506 0.492 2.706 11.832 -0.2525 0.7993 -0.9253 +57481TIP3 H282507 0.615 2.655 11.904 -0.7712 -1.5718 -1.6528 +57482TIP3 OH282508 2.135 0.619 10.016 0.3433 0.1782 -0.4553 +57482TIP3 H182509 2.160 0.698 10.064 1.0296 0.0594 -0.5997 +57482TIP3 H282510 2.043 0.604 10.039 -0.0088 1.4174 -0.9813 +57483TIP3 OH282511 0.586 7.981 7.428 0.0605 -0.5672 0.0652 +57483TIP3 H182512 0.607 7.981 7.335 0.1076 1.3878 0.0383 +57483TIP3 H282513 0.669 8.002 7.471 -0.0953 -0.8472 0.5136 +57484TIP3 OH282514 9.666 0.311 9.892 0.0166 0.0503 0.1576 +57484TIP3 H182515 9.734 0.271 9.838 0.8365 -1.0536 1.9313 +57484TIP3 H282516 9.587 0.262 9.869 -0.4220 1.7062 -2.3231 +57485TIP3 OH282517 4.132 8.489 12.958 0.5012 -0.2281 0.3312 +57485TIP3 H182518 4.143 8.533 12.874 -1.2270 -1.3581 -0.5373 +57485TIP3 H282519 4.103 8.400 12.936 -1.0869 -0.2253 2.1044 +57486TIP3 OH282520 5.078 0.500 12.306 0.1625 -0.4107 -0.9591 +57486TIP3 H182521 5.003 0.556 12.285 -1.5239 -2.5768 -1.0434 +57486TIP3 H282522 5.121 0.485 12.222 1.2320 1.4962 -0.7962 +57487TIP3 OH282523 9.642 1.154 13.130 0.1590 0.4682 -0.1958 +57487TIP3 H182524 9.638 1.227 13.068 1.4171 0.7837 0.0659 +57487TIP3 H282525 9.678 1.193 13.210 -0.4826 -0.1468 0.4037 +57488TIP3 OH282526 10.401 9.242 11.532 0.2862 0.2863 -0.4794 +57488TIP3 H182527 10.401 9.215 11.624 0.2243 -0.5672 -0.7295 +57488TIP3 H282528 10.371 9.333 11.535 0.0346 0.1905 0.3261 +57489TIP3 OH282529 7.823 11.158 14.251 -0.2218 -0.1752 0.0619 +57489TIP3 H182530 7.806 11.142 14.344 0.3021 0.8806 0.3488 +57489TIP3 H282531 7.736 11.172 14.213 -0.3310 1.2386 0.7632 +57490TIP3 OH282532 7.444 8.599 9.623 0.1016 0.4667 0.6880 +57490TIP3 H182533 7.351 8.581 9.626 0.1639 0.0373 0.0362 +57490TIP3 H282534 7.477 8.566 9.707 -0.2564 0.2448 0.7416 +57491TIP3 OH282535 2.790 5.068 10.278 -0.5193 -0.1257 -0.1692 +57491TIP3 H182536 2.862 5.128 10.298 0.1828 -0.9837 -0.0686 +57491TIP3 H282537 2.733 5.073 10.354 0.0288 -0.3066 0.2595 +57492TIP3 OH282538 5.119 9.623 14.587 -0.0303 -0.6504 -0.8111 +57492TIP3 H182539 5.025 9.609 14.596 0.0131 -0.5681 -0.2136 +57492TIP3 H282540 5.154 9.609 14.675 0.4770 -0.3754 -0.9685 +57493TIP3 OH282541 6.744 7.679 15.584 0.2536 0.0660 -0.0413 +57493TIP3 H182542 6.771 7.620 15.514 -0.6293 -0.1418 -0.2200 +57493TIP3 H282543 6.663 7.641 15.618 -0.4394 1.2560 -0.2767 +57494TIP3 OH282544 0.796 3.589 6.911 0.2184 0.5609 -0.0441 +57494TIP3 H182545 0.733 3.557 6.975 0.2067 -0.2107 -0.4223 +57494TIP3 H282546 0.852 3.513 6.893 0.1869 0.7457 -0.9774 +57495TIP3 OH282547 4.967 8.924 9.806 0.1852 -0.4482 0.3396 +57495TIP3 H182548 5.025 8.891 9.736 0.6597 -0.4256 0.7149 +57495TIP3 H282549 4.900 8.973 9.759 0.3559 -0.6413 -0.1226 +57496TIP3 OH282550 9.117 4.139 10.105 -0.1389 0.3839 0.3599 +57496TIP3 H182551 9.059 4.175 10.038 -0.8711 0.2985 0.9358 +57496TIP3 H282552 9.204 4.140 10.065 -0.9914 -3.1545 -2.1187 +57497TIP3 OH282553 9.510 3.589 12.903 0.5530 -0.2876 0.3953 +57497TIP3 H182554 9.493 3.608 12.811 0.2456 -3.1843 -0.2243 +57497TIP3 H282555 9.559 3.666 12.934 -0.5221 1.3808 -1.7707 +57498TIP3 OH282556 10.524 8.267 13.872 -0.4631 0.4433 0.6103 +57498TIP3 H182557 10.488 8.210 13.805 1.6487 -1.1621 0.7221 +57498TIP3 H282558 10.479 8.242 13.953 -1.6908 1.0881 0.1426 +57499TIP3 OH282559 2.682 11.063 8.729 0.6709 -0.1495 0.3252 +57499TIP3 H182560 2.681 11.046 8.824 1.2090 -1.7803 0.0712 +57499TIP3 H282561 2.599 11.028 8.698 1.2584 -1.2506 -0.0415 +57500TIP3 OH282562 6.110 4.191 12.137 0.2521 -0.0355 0.5179 +57500TIP3 H182563 6.093 4.253 12.066 -0.5297 0.4703 1.1361 +57500TIP3 H282564 6.043 4.210 12.203 0.1095 -1.4134 0.8042 +57501TIP3 OH282565 10.282 0.639 9.940 0.3928 0.1718 0.5162 +57501TIP3 H182566 10.275 0.555 9.984 -1.3593 -0.3495 -0.6433 +57501TIP3 H282567 10.319 0.698 10.005 -0.1708 -1.0532 1.9907 +57502TIP3 OH282568 1.163 1.872 13.251 -0.3069 -0.2781 0.6364 +57502TIP3 H182569 1.134 1.795 13.300 -0.8986 -0.7476 -0.4093 +57502TIP3 H282570 1.184 1.839 13.164 0.0086 0.6531 0.3439 +57503TIP3 OH282571 10.671 6.972 13.864 0.2051 0.2642 0.3082 +57503TIP3 H182572 10.698 6.881 13.852 -1.1811 -0.1417 0.0711 +57503TIP3 H282573 10.576 6.971 13.848 0.3812 2.0047 -1.2185 +57504TIP3 OH282574 9.638 11.289 7.102 0.4440 0.2814 0.4539 +57504TIP3 H182575 9.602 11.216 7.051 3.1373 -0.7592 -0.0849 +57504TIP3 H282576 9.561 11.340 7.128 -1.3125 -1.2305 -1.4658 +57505TIP3 OH282577 3.437 2.777 10.668 -0.0408 0.4219 -0.1989 +57505TIP3 H182578 3.480 2.818 10.743 0.6423 0.2366 -0.4823 +57505TIP3 H282579 3.440 2.844 10.600 -2.4847 1.3606 0.5262 +57506TIP3 OH282580 6.675 6.651 13.506 0.7761 0.3786 -0.5137 +57506TIP3 H182581 6.656 6.744 13.492 0.6428 0.8837 2.5083 +57506TIP3 H282582 6.763 6.649 13.543 0.7512 -0.6958 -0.4842 +57507TIP3 OH282583 5.915 7.877 8.055 -0.0673 0.4251 -0.1208 +57507TIP3 H182584 5.827 7.900 8.027 -0.4368 -0.0173 0.6288 +57507TIP3 H282585 5.956 7.837 7.978 -0.8758 -0.3144 -0.1706 +57508TIP3 OH282586 10.500 7.122 9.748 0.5783 -0.6098 -0.2061 +57508TIP3 H182587 10.466 7.033 9.747 0.1389 -0.4450 -0.9600 +57508TIP3 H282588 10.556 7.126 9.825 -0.4461 -1.1424 0.5843 +57509TIP3 OH282589 7.855 0.964 11.549 -0.0181 0.3171 0.3936 +57509TIP3 H182590 7.795 0.984 11.477 -1.1204 1.8355 1.6949 +57509TIP3 H282591 7.856 0.868 11.553 -0.2061 0.2084 -1.3946 +57510TIP3 OH282592 2.386 8.640 8.129 -0.1827 0.0035 -0.2164 +57510TIP3 H182593 2.318 8.594 8.080 -0.1933 -1.2964 0.9518 +57510TIP3 H282594 2.341 8.676 8.205 0.0876 0.7904 -0.4204 +57511TIP3 OH282595 9.818 3.547 10.398 0.0758 0.2885 -0.0646 +57511TIP3 H182596 9.746 3.609 10.391 -0.0123 0.5331 2.1371 +57511TIP3 H282597 9.801 3.482 10.330 -1.4095 1.1220 -0.5397 +57512TIP3 OH282598 10.789 5.605 14.154 0.5220 0.2572 0.6582 +57512TIP3 H182599 10.753 5.687 14.122 0.4436 0.2260 0.6669 +57512TIP3 H282600 10.882 5.624 14.169 0.7279 0.0553 -0.3215 +57513TIP3 OH282601 0.111 7.647 15.092 -0.2749 0.0547 -0.1819 +57513TIP3 H182602 0.140 7.735 15.066 0.8015 0.0972 1.0779 +57513TIP3 H282603 0.150 7.589 15.028 1.8534 0.2103 0.9029 +57514TIP3 OH282604 2.392 9.416 10.320 0.7187 -0.3089 0.6016 +57514TIP3 H182605 2.379 9.437 10.228 -0.2829 0.7296 0.9683 +57514TIP3 H282606 2.483 9.440 10.337 0.3787 1.2497 0.3322 +57515TIP3 OH282607 9.018 6.426 11.850 -0.2737 0.1686 0.8843 +57515TIP3 H182608 8.981 6.369 11.918 0.7649 -1.2276 0.3185 +57515TIP3 H282609 8.977 6.397 11.769 2.2175 -1.7085 0.1719 +57516TIP3 OH282610 4.515 4.747 11.426 0.0826 0.0594 0.1312 +57516TIP3 H182611 4.478 4.773 11.511 -1.2098 -0.9483 -0.0839 +57516TIP3 H282612 4.531 4.830 11.380 0.8680 0.6186 1.3714 +57517TIP3 OH282613 3.034 11.167 9.009 -0.1687 0.6420 -0.4694 +57517TIP3 H182614 3.074 11.178 9.096 -0.7803 -0.0102 -0.0949 +57517TIP3 H282615 2.961 11.230 9.008 0.1055 0.9576 -0.6786 +57518TIP3 OH282616 0.843 11.405 12.908 0.4466 -0.1790 0.6314 +57518TIP3 H182617 0.871 11.391 12.998 -0.3067 -1.5738 0.6732 +57518TIP3 H282618 0.908 11.359 12.855 0.6418 0.2620 0.4873 +57519TIP3 OH282619 11.510 4.425 7.144 -0.2730 0.0423 0.2113 +57519TIP3 H182620 11.447 4.353 7.151 0.9930 -1.1128 -0.0174 +57519TIP3 H282621 11.481 4.488 7.210 -0.9810 -0.9983 0.9240 +57520TIP3 OH282622 9.635 6.860 10.600 0.2421 0.3458 0.2651 +57520TIP3 H182623 9.575 6.924 10.639 0.4518 0.8450 -0.2171 +57520TIP3 H282624 9.581 6.783 10.584 -0.3963 0.9513 -0.5885 +57521TIP3 OH282625 4.054 7.307 8.882 -0.1428 0.1105 0.4107 +57521TIP3 H182626 4.142 7.323 8.848 0.8506 0.5215 2.9827 +57521TIP3 H282627 4.021 7.395 8.903 -0.0431 -0.2099 2.0075 +57522TIP3 OH282628 7.335 4.864 15.601 0.7554 -0.4016 0.4427 +57522TIP3 H182629 7.249 4.839 15.567 0.4156 -0.7303 1.4957 +57522TIP3 H282630 7.367 4.786 15.646 2.6771 -1.0786 -1.8964 +57523TIP3 OH282631 7.879 7.485 14.078 -0.0146 -0.4025 -0.1739 +57523TIP3 H182632 7.789 7.452 14.085 -0.8213 1.6168 -0.4838 +57523TIP3 H282633 7.924 7.418 14.027 -0.5487 -2.8692 2.3193 +57524TIP3 OH282634 11.333 5.515 14.580 0.1447 -0.0856 -0.0280 +57524TIP3 H182635 11.254 5.492 14.531 -0.3469 -0.2639 0.8257 +57524TIP3 H282636 11.347 5.441 14.639 1.4187 -0.4171 -0.7121 +57525TIP3 OH282637 6.260 7.515 9.087 0.0929 0.3520 0.5866 +57525TIP3 H182638 6.354 7.524 9.077 -0.0365 1.4442 0.2176 +57525TIP3 H282639 6.242 7.550 9.175 -0.1256 1.5156 0.0961 +57526TIP3 OH282640 1.070 3.279 11.445 0.4647 -0.6592 0.0389 +57526TIP3 H182641 1.081 3.356 11.390 0.8327 0.5798 1.7617 +57526TIP3 H282642 1.155 3.235 11.443 0.7800 -0.0710 0.3964 +57527TIP3 OH282643 3.313 10.169 11.310 -0.3352 -0.3793 0.2243 +57527TIP3 H182644 3.269 10.105 11.254 -0.2866 1.2715 -1.8565 +57527TIP3 H282645 3.402 10.137 11.317 -0.7791 -1.5141 0.8210 +57528TIP3 OH282646 7.956 1.649 10.886 0.1698 0.0061 0.8183 +57528TIP3 H182647 7.965 1.736 10.848 -2.4860 -0.4032 -1.0396 +57528TIP3 H282648 7.993 1.657 10.974 0.0155 2.9709 0.7160 +57529TIP3 OH282649 1.268 3.095 13.146 0.2051 1.1444 0.6700 +57529TIP3 H182650 1.361 3.088 13.168 0.4831 0.7370 -0.5553 +57529TIP3 H282651 1.238 3.005 13.136 -0.4650 1.2534 1.5470 +57530TIP3 OH282652 8.230 4.078 8.405 0.5793 -0.6267 0.2526 +57530TIP3 H182653 8.319 4.050 8.383 1.3796 2.4149 -0.8500 +57530TIP3 H282654 8.173 4.015 8.360 2.1069 -2.2954 0.5089 +57531TIP3 OH282655 7.238 11.054 12.429 -0.8809 -0.3187 -0.2836 +57531TIP3 H182656 7.315 11.006 12.458 -1.6939 -1.6626 -0.2930 +57531TIP3 H282657 7.193 10.995 12.368 -1.8231 0.5162 -0.4401 +57532TIP3 OH282658 7.794 8.606 10.563 0.1889 0.1317 -0.6169 +57532TIP3 H182659 7.830 8.518 10.570 -1.0541 -0.2875 1.2284 +57532TIP3 H282660 7.739 8.603 10.485 -1.1501 -1.2627 0.3254 +57533TIP3 OH282661 4.328 11.026 10.406 -0.7491 -0.7146 -0.4618 +57533TIP3 H182662 4.418 10.995 10.419 -0.5393 -0.6402 -1.6257 +57533TIP3 H282663 4.302 11.060 10.491 0.1775 -1.1171 -0.0001 +57534TIP3 OH282664 3.029 11.316 11.059 0.0300 -0.4414 -0.1191 +57534TIP3 H182665 2.995 11.227 11.050 2.8655 -1.7085 0.4551 +57534TIP3 H282666 3.082 11.330 10.980 -1.7283 1.4890 -1.0611 +57535TIP3 OH282667 10.404 4.041 12.871 -0.0402 -0.3590 -0.4222 +57535TIP3 H182668 10.437 4.084 12.793 1.1961 0.4167 0.4897 +57535TIP3 H282669 10.406 4.109 12.938 -0.3284 -1.2113 0.4785 +57536TIP3 OH282670 7.225 7.790 14.894 0.4897 -0.1299 0.3109 +57536TIP3 H182671 7.260 7.716 14.843 0.6556 -0.9250 1.5381 +57536TIP3 H282672 7.139 7.806 14.855 -0.3274 -2.1631 1.1201 +57537TIP3 OH282673 9.685 3.026 9.415 -0.1687 -0.5638 0.0549 +57537TIP3 H182674 9.776 3.032 9.387 0.3079 -2.1607 1.1344 +57537TIP3 H282675 9.684 3.066 9.502 -0.8004 0.6629 -0.4933 +57538TIP3 OH282676 6.716 2.399 13.709 -0.0935 0.5744 0.5887 +57538TIP3 H182677 6.636 2.433 13.669 -0.2155 -0.3501 0.0387 +57538TIP3 H282678 6.733 2.317 13.664 2.1754 1.5996 -0.5823 +57539TIP3 OH282679 4.715 11.458 12.473 -0.1578 0.3635 0.4749 +57539TIP3 H182680 4.651 11.526 12.492 -0.3358 -0.1780 1.9319 +57539TIP3 H282681 4.678 11.378 12.511 -0.0573 -0.6299 -1.3977 +57540TIP3 OH282682 7.523 10.461 13.168 0.3064 -0.7501 -0.1425 +57540TIP3 H182683 7.618 10.462 13.181 0.2257 1.9124 0.9217 +57540TIP3 H282684 7.487 10.502 13.247 -1.7259 -1.2920 -0.7096 +57541TIP3 OH282685 4.890 1.701 7.779 0.3954 0.4362 0.7402 +57541TIP3 H182686 4.798 1.675 7.789 -0.3095 2.3997 0.0642 +57541TIP3 H282687 4.890 1.794 7.802 2.3279 0.3528 1.1823 +57542TIP3 OH282688 8.665 10.522 12.253 0.6129 -0.2196 0.1596 +57542TIP3 H182689 8.637 10.505 12.164 -1.4254 -0.3076 0.7757 +57542TIP3 H282690 8.640 10.613 12.269 -0.5331 -0.6940 1.1592 +57543TIP3 OH282691 11.538 0.855 11.398 -0.1725 -0.0452 -0.5847 +57543TIP3 H182692 11.465 0.854 11.337 0.2523 -0.2872 -1.0945 +57543TIP3 H282693 11.577 0.768 11.390 -0.2008 -0.1370 0.1441 +57544TIP3 OH282694 0.177 9.310 9.895 0.1999 0.0550 -0.0642 +57544TIP3 H182695 0.123 9.346 9.824 0.5199 -0.3883 -0.5421 +57544TIP3 H282696 0.160 9.215 9.893 0.4141 0.0052 0.2770 +57545TIP3 OH282697 3.911 3.099 10.482 0.5639 -0.4477 -0.5230 +57545TIP3 H182698 3.973 3.055 10.540 0.6326 -1.5092 -1.3594 +57545TIP3 H282699 3.825 3.080 10.520 0.6995 0.3501 0.1961 +57546TIP3 OH282700 2.145 1.312 9.293 -0.1158 0.5379 0.0676 +57546TIP3 H182701 2.127 1.327 9.386 2.3713 0.3338 0.6538 +57546TIP3 H282702 2.161 1.399 9.257 -0.1302 0.5368 0.0588 +57547TIP3 OH282703 9.492 5.868 11.864 -0.2680 0.0510 0.2595 +57547TIP3 H182704 9.575 5.867 11.815 -0.4648 0.2245 -0.0780 +57547TIP3 H282705 9.470 5.961 11.871 -1.4497 -0.0597 -1.3817 +57548TIP3 OH282706 7.175 11.537 13.171 0.5092 -0.1210 0.0316 +57548TIP3 H182707 7.081 11.523 13.164 0.2971 1.3446 -0.3864 +57548TIP3 H282708 7.210 11.453 13.202 -1.0550 -0.3433 1.3273 +57549TIP3 OH282709 10.495 4.175 12.659 0.9112 0.6542 -0.0243 +57549TIP3 H182710 10.438 4.248 12.681 -0.6528 -0.5517 0.1345 +57549TIP3 H282711 10.540 4.202 12.580 -2.5205 0.4106 -2.2809 +57550TIP3 OH282712 4.307 1.716 10.232 -0.1780 0.2215 -0.0027 +57550TIP3 H182713 4.373 1.652 10.258 -0.4903 -0.6545 -1.2572 +57550TIP3 H282714 4.253 1.670 10.167 -1.4661 1.2080 0.3271 +57551TIP3 OH282715 0.831 8.988 10.818 -0.4273 0.0248 0.1214 +57551TIP3 H182716 0.924 9.005 10.811 -0.4933 0.0174 -0.8822 +57551TIP3 H282717 0.806 8.952 10.733 -1.5464 0.9926 0.0096 +57552TIP3 OH282718 3.741 6.110 10.838 0.4494 -0.0655 0.1850 +57552TIP3 H182719 3.653 6.142 10.860 1.1991 2.5004 -0.1362 +57552TIP3 H282720 3.752 6.031 10.890 -1.4348 0.4541 1.4753 +57553TIP3 OH282721 8.618 8.601 8.922 0.4828 0.2487 -0.1842 +57553TIP3 H182722 8.703 8.619 8.963 0.5326 2.0864 -0.9722 +57553TIP3 H282723 8.557 8.655 8.971 0.1958 0.8253 -1.1463 +57554TIP3 OH282724 2.432 2.619 8.049 0.2505 -1.0119 0.1516 +57554TIP3 H182725 2.450 2.625 7.955 0.5826 -1.6082 0.1693 +57554TIP3 H282726 2.516 2.595 8.087 0.5338 0.8139 0.8040 +57555TIP3 OH282727 5.512 8.006 11.071 0.2272 -0.4076 -0.3404 +57555TIP3 H182728 5.552 7.925 11.102 0.2029 0.4219 2.0868 +57555TIP3 H282729 5.418 7.994 11.086 0.2665 0.2125 0.4950 +57556TIP3 OH282730 6.971 4.485 8.431 0.5969 -0.1994 -0.6161 +57556TIP3 H182731 7.006 4.561 8.384 -1.4862 2.6570 2.0941 +57556TIP3 H282732 7.040 4.462 8.493 1.2474 -0.5847 -1.4627 +57557TIP3 OH282733 10.081 5.545 10.883 0.2157 -0.1746 -0.5543 +57557TIP3 H182734 9.992 5.545 10.918 -0.0332 -0.4258 -1.1686 +57557TIP3 H282735 10.101 5.453 10.868 0.5009 -0.1038 -0.6140 +57558TIP3 OH282736 7.096 6.967 13.995 0.7395 -0.5515 -0.1629 +57558TIP3 H182737 7.062 6.885 14.031 1.5250 0.1181 2.3198 +57558TIP3 H282738 7.172 6.941 13.943 0.0637 -1.4966 -0.7192 +57559TIP3 OH282739 5.425 7.653 13.078 -0.4273 0.5287 0.2847 +57559TIP3 H182740 5.439 7.571 13.126 -0.1528 -0.0786 -0.8143 +57559TIP3 H282741 5.420 7.627 12.986 -1.6680 1.5792 0.0159 +57560TIP3 OH282742 4.828 4.369 14.191 0.6023 0.9184 0.1560 +57560TIP3 H182743 4.808 4.414 14.109 0.2179 2.5578 1.1089 +57560TIP3 H282744 4.793 4.280 14.179 -1.4589 1.7720 -0.6545 +57561TIP3 OH282745 11.480 7.909 12.930 0.1326 0.3623 -0.2765 +57561TIP3 H182746 11.411 7.854 12.967 -0.1661 0.8064 -0.1642 +57561TIP3 H282747 11.468 7.902 12.835 0.6644 -0.4802 -0.2923 +57562TIP3 OH282748 7.658 1.857 10.114 -0.0747 -0.1037 -0.2659 +57562TIP3 H182749 7.653 1.777 10.061 1.0290 -1.1725 1.1503 +57562TIP3 H282750 7.641 1.928 10.052 -3.6510 -1.4884 -1.1382 +57563TIP3 OH282751 1.917 9.921 12.530 -0.1759 0.0354 0.0989 +57563TIP3 H182752 1.894 9.983 12.600 -0.7252 -1.4066 1.2329 +57563TIP3 H282753 1.943 9.842 12.576 0.8238 -0.5044 -1.3247 +57564TIP3 OH282754 1.678 11.160 9.015 -0.6481 0.3009 0.1605 +57564TIP3 H182755 1.620 11.178 9.089 -0.9175 0.4975 -0.0932 +57564TIP3 H282756 1.719 11.076 9.036 -0.1625 0.7025 0.8784 +57565TIP3 OH282757 10.191 8.104 14.167 -0.1806 0.0948 -0.2839 +57565TIP3 H182758 10.225 8.027 14.213 0.2261 1.1577 1.2819 +57565TIP3 H282759 10.269 8.157 14.149 -0.5422 0.5342 -0.5902 +57566TIP3 OH282760 8.613 8.469 10.295 -0.4952 0.2750 -1.1004 +57566TIP3 H182761 8.552 8.535 10.328 -0.7348 -0.5224 0.1316 +57566TIP3 H282762 8.677 8.457 10.365 -0.8703 -1.3022 -0.9823 +57567TIP3 OH282763 5.108 3.497 13.634 -0.4229 0.4568 -0.0420 +57567TIP3 H182764 5.066 3.413 13.618 1.4361 -0.2752 -1.3969 +57567TIP3 H282765 5.201 3.480 13.626 0.1201 2.3217 1.3779 +57568TIP3 OH282766 4.972 5.684 12.832 -0.1176 -0.1248 -0.3036 +57568TIP3 H182767 5.019 5.608 12.799 -0.2803 0.3196 -1.6271 +57568TIP3 H282768 4.976 5.675 12.927 -0.8242 -2.2016 -0.4200 +57569TIP3 OH282769 7.187 3.762 9.950 -0.0567 -0.3489 0.0489 +57569TIP3 H182770 7.168 3.761 9.856 0.1942 0.3867 -0.0130 +57569TIP3 H282771 7.152 3.679 9.982 -1.0109 -0.1787 -0.5193 +57570TIP3 OH282772 4.841 3.392 14.986 0.0778 0.4734 0.4643 +57570TIP3 H182773 4.802 3.438 14.911 1.2566 0.0555 -0.4412 +57570TIP3 H282774 4.849 3.301 14.957 1.0723 0.4194 0.8827 +57571TIP3 OH282775 4.754 0.881 11.210 0.9615 -0.3906 1.0380 +57571TIP3 H182776 4.717 0.961 11.173 -0.5254 -1.6628 -0.3851 +57571TIP3 H282777 4.848 0.887 11.192 0.4484 -0.5435 -2.4120 +57572TIP3 OH282778 10.522 4.559 13.320 0.6276 0.2609 0.4118 +57572TIP3 H182779 10.576 4.509 13.382 0.0270 0.5697 1.1900 +57572TIP3 H282780 10.435 4.561 13.359 0.5414 1.5767 0.1932 +57573TIP3 OH282781 1.618 10.239 9.102 0.3577 0.2448 0.5571 +57573TIP3 H182782 1.641 10.146 9.092 1.5930 0.5867 0.0052 +57573TIP3 H282783 1.555 10.255 9.032 0.6717 -0.0174 0.2066 +57574TIP3 OH282784 1.963 7.974 14.035 -0.1659 0.2910 0.4298 +57574TIP3 H182785 1.939 8.065 14.015 -0.0881 0.2113 -0.0346 +57574TIP3 H282786 1.911 7.922 13.974 -1.8046 -0.1011 2.1005 +57575TIP3 OH282787 7.437 10.289 10.362 0.3210 0.3214 -0.0423 +57575TIP3 H182788 7.441 10.351 10.288 -2.4321 0.2218 -0.3528 +57575TIP3 H282789 7.465 10.206 10.324 0.7326 0.6452 -0.4727 +57576TIP3 OH282790 9.640 4.195 9.668 -0.3408 -0.5359 -0.5077 +57576TIP3 H182791 9.696 4.135 9.717 -1.4689 -0.7938 0.5294 +57576TIP3 H282792 9.593 4.140 9.607 -1.0614 -0.6617 0.1480 +57577TIP3 OH282793 2.683 4.746 8.296 0.6689 -0.5304 -0.8307 +57577TIP3 H182794 2.637 4.685 8.353 -0.9605 -0.8908 -2.4490 +57577TIP3 H282795 2.714 4.815 8.355 0.6858 -1.8099 0.7154 +57578TIP3 OH282796 3.920 8.026 11.251 0.0268 -0.2053 -0.0898 +57578TIP3 H182797 3.953 7.936 11.252 -0.2101 -0.2944 -0.2576 +57578TIP3 H282798 3.825 8.017 11.250 -0.0529 0.0518 1.5174 +57579TIP3 OH282799 9.724 10.939 10.217 0.3102 -0.6498 0.3213 +57579TIP3 H182800 9.629 10.929 10.212 0.5011 -2.0549 -0.9460 +57579TIP3 H282801 9.757 10.910 10.132 1.8789 -0.0739 0.6873 +57580TIP3 OH282802 9.399 9.865 7.391 -0.2209 -0.2974 0.2615 +57580TIP3 H182803 9.452 9.927 7.342 1.0017 -0.8795 0.8252 +57580TIP3 H282804 9.388 9.791 7.331 -3.0161 0.9986 -1.0410 +57581TIP3 OH282805 7.817 11.314 8.879 -0.1819 0.1680 -0.8195 +57581TIP3 H182806 7.839 11.279 8.793 -1.1997 0.7162 -1.3237 +57581TIP3 H282807 7.722 11.304 8.886 -0.2553 1.0940 -0.2072 +57582TIP3 OH282808 9.318 2.065 8.217 0.0310 -0.4158 0.0698 +57582TIP3 H182809 9.389 2.077 8.279 0.6039 -0.0158 -0.6410 +57582TIP3 H282810 9.293 2.154 8.191 -0.7553 -0.5548 0.3454 +57583TIP3 OH282811 8.825 6.670 11.677 0.1868 -0.2969 0.1654 +57583TIP3 H182812 8.762 6.741 11.665 1.1401 0.4527 -0.5440 +57583TIP3 H282813 8.778 6.591 11.652 -0.0137 0.4289 -1.9316 +57584TIP3 OH282814 0.619 0.514 8.158 0.1705 -0.0368 -0.3342 +57584TIP3 H182815 0.600 0.606 8.177 0.0666 -0.2237 0.4879 +57584TIP3 H282816 0.538 0.480 8.120 0.3536 0.3193 -1.0599 +57585TIP3 OH282817 4.743 5.616 10.657 -0.4412 -0.1121 -0.3705 +57585TIP3 H182818 4.733 5.584 10.747 1.5001 -2.7597 -0.9891 +57585TIP3 H282819 4.690 5.557 10.604 -0.0956 0.2770 -1.1723 +57586TIP3 OH282820 10.700 8.663 13.357 -0.1176 -0.2193 0.0431 +57586TIP3 H182821 10.757 8.614 13.416 0.7528 0.8579 0.1277 +57586TIP3 H282822 10.612 8.639 13.384 0.2754 -0.4956 1.1409 +57587TIP3 OH282823 11.039 1.413 11.018 -0.5730 0.2576 -0.1081 +57587TIP3 H182824 11.121 1.377 11.050 -1.6925 -0.3823 2.2905 +57587TIP3 H282825 11.064 1.467 10.943 1.8648 -0.7634 -0.1239 +57588TIP3 OH282826 9.467 1.980 9.621 -0.3069 -0.0541 -0.1998 +57588TIP3 H182827 9.382 1.956 9.586 -0.1190 -0.2982 -0.4951 +57588TIP3 H282828 9.459 1.968 9.715 -0.7150 0.2876 -0.1896 +57589TIP3 OH282829 1.903 10.030 13.128 0.0288 -0.3906 0.5215 +57589TIP3 H182830 1.903 9.942 13.166 -0.1591 -1.2856 -1.4092 +57589TIP3 H282831 1.830 10.074 13.170 -0.1909 -1.3323 1.1644 +57590TIP3 OH282832 1.394 10.222 11.899 0.0117 0.5846 0.2034 +57590TIP3 H182833 1.454 10.293 11.877 0.7925 -0.1409 -0.0379 +57590TIP3 H282834 1.403 10.159 11.828 2.1316 -1.5112 2.1509 +57591TIP3 OH282835 8.440 8.061 9.700 0.6073 -0.2295 0.1450 +57591TIP3 H182836 8.424 7.975 9.661 0.3548 0.4664 -1.3508 +57591TIP3 H282837 8.535 8.073 9.692 0.5152 0.0518 -0.5854 +57592TIP3 OH282838 8.484 8.224 14.511 0.3422 1.0948 0.2881 +57592TIP3 H182839 8.533 8.283 14.569 -1.0246 1.3761 1.2126 +57592TIP3 H282840 8.405 8.203 14.560 0.0975 -0.3276 -0.6598 +57593TIP3 OH282841 7.277 1.007 11.578 0.0084 0.3116 -0.1695 +57593TIP3 H182842 7.343 1.007 11.648 0.7547 -0.8853 -0.8296 +57593TIP3 H282843 7.314 1.062 11.510 0.5125 -0.6225 -0.6756 +57594TIP3 OH282844 11.317 6.944 13.120 0.2378 -0.0900 0.1815 +57594TIP3 H182845 11.320 6.957 13.215 1.4066 2.0483 -0.0950 +57594TIP3 H282846 11.409 6.938 13.094 0.0207 1.3096 -1.0228 +57595TIP3 OH282847 0.321 5.597 12.398 -0.1558 -0.4929 0.1469 +57595TIP3 H182848 0.396 5.584 12.340 0.4625 -0.4761 0.9331 +57595TIP3 H282849 0.351 5.661 12.462 -1.8163 1.9037 -1.2914 +57596TIP3 OH282850 8.169 10.900 10.116 -0.0918 -0.3568 -0.0169 +57596TIP3 H182851 8.151 10.982 10.163 0.4007 0.4878 -1.2740 +57596TIP3 H282852 8.224 10.925 10.042 0.2036 -1.8547 -0.3425 +57597TIP3 OH282853 6.089 2.072 11.536 0.2607 0.8620 0.0019 +57597TIP3 H182854 6.145 2.099 11.463 -0.9953 1.1791 -0.8768 +57597TIP3 H282855 6.001 2.065 11.498 -0.1479 -0.6261 1.1066 +57598TIP3 OH282856 5.022 10.881 10.398 -0.4065 0.1147 0.1226 +57598TIP3 H182857 5.032 10.897 10.305 -0.7359 0.8840 0.2176 +57598TIP3 H282858 5.089 10.816 10.418 -0.8632 -0.6749 -0.8057 +57599TIP3 OH282859 4.272 10.128 12.540 0.3820 0.0581 0.5249 +57599TIP3 H182860 4.193 10.182 12.543 0.6155 0.3622 1.6702 +57599TIP3 H282861 4.341 10.187 12.509 0.4057 0.1185 0.6914 +57600TIP3 OH282862 4.442 8.813 8.431 -0.1413 -0.5292 0.0173 +57600TIP3 H182863 4.481 8.727 8.418 0.9582 -0.1357 0.5933 +57600TIP3 H282864 4.348 8.799 8.417 0.2905 -1.1571 -3.1819 +57601TIP3 OH282865 9.305 6.390 11.723 0.1321 -0.0223 -0.4517 +57601TIP3 H182866 9.219 6.388 11.680 -0.0253 0.8200 -0.1782 +57601TIP3 H282867 9.307 6.473 11.771 1.1092 -0.0217 -0.4715 +57602TIP3 OH282868 11.493 4.259 13.309 0.0205 -0.3354 0.1175 +57602TIP3 H182869 11.465 4.245 13.400 -0.2622 -0.5565 -0.0020 +57602TIP3 H282870 11.575 4.211 13.301 0.7131 0.7233 0.6157 +57603TIP3 OH282871 9.578 8.297 10.042 0.0665 -0.2493 -0.3522 +57603TIP3 H182872 9.582 8.202 10.051 -0.2839 -0.3120 -0.8223 +57603TIP3 H282873 9.537 8.327 10.124 0.9943 -0.4211 0.1862 +57604TIP3 OH282874 8.045 1.788 12.064 0.1806 0.0759 0.2495 +57604TIP3 H182875 7.997 1.868 12.044 -0.6333 -1.0019 -2.5601 +57604TIP3 H282876 7.977 1.723 12.083 0.7446 -0.4125 0.6399 +57605TIP3 OH282877 5.974 1.092 9.721 -0.2039 -0.4810 -0.4601 +57605TIP3 H182878 6.033 1.142 9.777 0.8814 -2.8887 0.6806 +57605TIP3 H282879 5.887 1.103 9.760 -0.2634 1.5787 -1.0692 +57606TIP3 OH282880 3.464 4.951 9.702 0.2137 0.4182 0.4522 +57606TIP3 H182881 3.534 4.943 9.767 -0.1234 0.4052 0.8154 +57606TIP3 H282882 3.468 4.868 9.654 -2.1912 -1.4369 3.1451 +57607TIP3 OH282883 9.894 11.503 14.401 0.7017 -0.5797 -0.5420 +57607TIP3 H182884 9.846 11.549 14.332 0.7713 -1.3608 -1.1379 +57607TIP3 H282885 9.953 11.568 14.437 -1.7503 0.8634 1.2196 +57608TIP3 OH282886 1.804 7.821 12.884 -0.3959 -0.3565 0.4423 +57608TIP3 H182887 1.709 7.828 12.883 -0.3626 0.7423 1.8340 +57608TIP3 H282888 1.829 7.835 12.975 1.0810 -1.0219 0.1765 +57609TIP3 OH282889 3.708 9.556 12.266 0.5256 0.4344 0.8204 +57609TIP3 H182890 3.616 9.557 12.237 1.1681 1.7322 -1.4138 +57609TIP3 H282891 3.706 9.599 12.351 -1.0441 -0.3739 1.2380 +57610TIP3 OH282892 6.352 7.342 12.785 -0.1547 0.2572 -0.6520 +57610TIP3 H182893 6.306 7.259 12.796 1.0090 -0.2676 0.4269 +57610TIP3 H282894 6.431 7.319 12.736 1.2717 0.2971 1.5150 +57611TIP3 OH282895 6.687 2.890 11.997 -0.0460 0.3271 -0.0041 +57611TIP3 H182896 6.642 2.833 11.935 -0.9894 0.9168 0.1133 +57611TIP3 H282897 6.747 2.941 11.943 0.2335 -0.2144 -0.2172 +57612TIP3 OH282898 7.041 1.307 10.586 0.6633 -0.5665 -0.4195 +57612TIP3 H182899 7.136 1.307 10.597 0.6746 -1.4523 -0.4524 +57612TIP3 H282900 7.014 1.217 10.606 -0.1646 -0.3366 -0.4476 +57613TIP3 OH282901 6.850 7.093 13.547 -0.2524 -0.1738 0.4070 +57613TIP3 H182902 6.764 7.055 13.559 -0.4414 0.7646 2.4199 +57613TIP3 H282903 6.900 7.065 13.624 0.3475 1.5421 0.6847 +57614TIP3 OH282904 1.553 3.813 9.980 -0.3241 -0.2108 0.5672 +57614TIP3 H182905 1.646 3.831 9.969 -0.8165 3.0317 0.6121 +57614TIP3 H282906 1.545 3.783 10.070 0.8499 -2.5983 -0.0580 +57615TIP3 OH282907 6.087 10.221 9.396 0.1110 -0.0652 0.2132 +57615TIP3 H182908 6.045 10.268 9.323 1.0492 0.1571 -0.2018 +57615TIP3 H282909 6.072 10.278 9.472 0.4778 0.4881 -0.1174 +57616TIP3 OH282910 4.818 8.956 10.613 -0.8104 0.2536 -0.4466 +57616TIP3 H182911 4.883 9.016 10.650 -1.8142 0.9874 0.1910 +57616TIP3 H282912 4.861 8.918 10.537 0.8107 -0.2377 0.6553 +57617TIP3 OH282913 5.674 2.597 11.215 0.1642 0.2443 -0.2533 +57617TIP3 H182914 5.722 2.680 11.216 -0.6096 0.7473 -1.6712 +57617TIP3 H282915 5.742 2.530 11.207 0.8315 0.6671 1.3837 +57618TIP3 OH282916 10.957 8.722 11.989 0.0217 -0.2079 0.0546 +57618TIP3 H182917 11.008 8.705 11.910 1.5217 -0.1338 0.9651 +57618TIP3 H282918 10.964 8.816 12.003 -0.7184 -0.1366 -0.0324 +57619TIP3 OH282919 3.386 3.566 13.952 -0.4236 0.1641 0.0412 +57619TIP3 H182920 3.364 3.529 14.037 -0.3971 0.2650 0.0927 +57619TIP3 H282921 3.352 3.503 13.889 -2.2655 1.0583 0.0768 +57620TIP3 OH282922 6.569 2.262 12.727 0.6369 0.0430 -0.1778 +57620TIP3 H182923 6.624 2.340 12.721 -1.2519 1.4624 0.3187 +57620TIP3 H282924 6.500 2.276 12.663 0.6799 -1.6045 -0.6195 +57621TIP3 OH282925 3.454 2.707 9.984 -0.4673 -0.4945 0.1186 +57621TIP3 H182926 3.545 2.681 9.999 0.0049 0.1604 -1.4871 +57621TIP3 H282927 3.405 2.625 9.994 0.4402 -1.1005 -0.1816 +57622TIP3 OH282928 2.660 1.544 13.554 0.0598 0.0994 -0.4965 +57622TIP3 H182929 2.740 1.495 13.570 -0.1320 -0.7962 -2.0839 +57622TIP3 H282930 2.678 1.632 13.588 1.8896 0.0368 -1.2085 +57623TIP3 OH282931 4.937 3.446 11.052 0.1324 0.3761 -0.1435 +57623TIP3 H182932 4.901 3.370 11.008 0.6393 -0.1334 0.3011 +57623TIP3 H282933 4.980 3.496 10.983 0.0191 0.1207 -0.3988 +57624TIP3 OH282934 1.847 1.165 11.822 -0.0068 -0.2782 -0.5579 +57624TIP3 H182935 1.911 1.128 11.883 0.1447 2.3525 1.0462 +57624TIP3 H282936 1.766 1.170 11.874 -1.1534 -1.9912 -2.0346 +57625TIP3 OH282937 2.022 10.378 12.537 -0.6453 0.1553 -0.2478 +57625TIP3 H182938 2.042 10.328 12.458 -0.4866 -2.2305 1.1758 +57625TIP3 H282939 1.926 10.383 12.538 -0.7630 -1.4184 0.2363 +57626TIP3 OH282940 11.049 7.934 10.918 -0.4723 0.2992 0.6863 +57626TIP3 H182941 10.986 7.973 10.858 -0.4855 0.7285 0.9825 +57626TIP3 H282942 11.105 7.880 10.861 -1.4704 -0.5848 0.4927 +57627TIP3 OH282943 10.975 2.099 10.689 0.4180 -0.2540 -0.5387 +57627TIP3 H182944 10.886 2.092 10.653 0.9433 -0.0708 -1.9343 +57627TIP3 H282945 10.969 2.056 10.774 -0.0906 -4.0653 -2.2704 +57628TIP3 OH282946 11.270 10.997 10.639 -0.0319 0.2465 -0.6106 +57628TIP3 H182947 11.344 11.054 10.661 -0.2851 0.4187 -0.1810 +57628TIP3 H282948 11.287 10.916 10.688 -1.5732 1.3113 1.9081 +57629TIP3 OH282949 11.440 9.727 8.832 -0.3237 -0.2086 0.0489 +57629TIP3 H182950 11.395 9.703 8.913 1.8317 -1.6121 0.9451 +57629TIP3 H282951 11.510 9.786 8.860 -0.3352 0.3323 -1.0008 +57630TIP3 OH282952 2.272 1.787 7.455 -0.2835 -0.3867 -0.0201 +57630TIP3 H182953 2.223 1.706 7.451 1.6752 -1.7239 1.2922 +57630TIP3 H282954 2.354 1.764 7.499 0.8884 2.0286 -0.7327 +57631TIP3 OH282955 6.954 10.520 13.734 -0.6964 -0.5014 0.4662 +57631TIP3 H182956 6.938 10.582 13.662 1.5392 -0.3557 0.0279 +57631TIP3 H282957 7.033 10.553 13.777 -0.4813 -2.0631 1.3433 +57632TIP3 OH282958 1.569 0.790 12.301 0.4909 -0.3234 0.3990 +57632TIP3 H182959 1.559 0.779 12.396 -0.5153 0.8721 0.4610 +57632TIP3 H282960 1.543 0.706 12.264 -0.2826 -0.4268 1.1409 +57633TIP3 OH282961 0.344 2.718 7.765 0.1322 -0.0154 -0.0357 +57633TIP3 H182962 0.340 2.640 7.820 -1.2676 0.7484 1.0314 +57633TIP3 H282963 0.321 2.687 7.677 -2.8699 -0.5012 0.8009 +57634TIP3 OH282964 8.137 10.117 11.593 -0.0792 0.2379 0.5151 +57634TIP3 H182965 8.138 10.074 11.508 -0.7378 0.6783 0.2788 +57634TIP3 H282966 8.085 10.059 11.649 -0.6128 0.5186 0.3101 +57635TIP3 OH282967 3.183 3.105 12.889 0.5731 0.3310 0.4573 +57635TIP3 H182968 3.165 3.027 12.942 -0.8257 -0.3754 -0.9905 +57635TIP3 H282969 3.181 3.177 12.953 1.0460 -0.7026 1.6907 +57636TIP3 OH282970 3.197 6.502 10.165 0.1972 0.0868 -0.1060 +57636TIP3 H182971 3.175 6.481 10.256 -1.6918 0.6230 -0.4070 +57636TIP3 H282972 3.289 6.528 10.169 0.6328 -1.4490 1.3752 +57637TIP3 OH282973 9.987 9.926 11.260 0.1560 0.1625 -0.8088 +57637TIP3 H182974 9.898 9.923 11.226 -0.2543 1.7930 0.0043 +57637TIP3 H282975 9.993 9.853 11.320 0.0175 -1.1146 -2.2871 +57638TIP3 OH282976 5.537 0.920 14.025 -0.0357 -0.4509 0.1365 +57638TIP3 H182977 5.542 1.015 14.035 -0.3536 -0.6293 2.3823 +57638TIP3 H282978 5.628 0.890 14.031 -0.1163 -0.4464 1.6834 +57639TIP3 OH282979 8.835 11.060 11.054 -0.6624 -0.3641 -0.1787 +57639TIP3 H182980 8.796 11.071 10.967 -0.6625 -1.6889 -0.3690 +57639TIP3 H282981 8.780 10.994 11.097 -0.7415 0.3823 0.8874 +57640TIP3 OH282982 11.205 4.889 10.748 -0.0766 -0.5697 -0.7120 +57640TIP3 H182983 11.169 4.938 10.673 0.3765 -1.1723 -1.3383 +57640TIP3 H282984 11.194 4.948 10.822 1.1833 0.8454 -1.5826 +57641TIP3 OH282985 6.997 9.329 15.294 -0.3481 -0.3048 -0.7315 +57641TIP3 H182986 6.983 9.238 15.321 -1.8913 -0.3665 -1.6018 +57641TIP3 H282987 7.036 9.321 15.207 -1.1062 -0.1512 -1.0923 +57642TIP3 OH282988 8.276 4.479 9.067 -0.2309 -0.7326 -0.3361 +57642TIP3 H182989 8.243 4.439 9.147 0.2584 -1.4108 -0.4594 +57642TIP3 H282990 8.246 4.569 9.070 0.6579 -0.4588 1.1329 +57643TIP3 OH282991 1.893 10.852 8.263 0.3607 -0.4845 0.4601 +57643TIP3 H182992 1.895 10.946 8.282 -0.6511 -0.1745 -0.8132 +57643TIP3 H282993 1.802 10.835 8.239 0.5817 -1.7666 0.4853 +57644TIP3 OH282994 7.548 4.684 10.569 -0.2630 0.1465 0.3059 +57644TIP3 H182995 7.595 4.755 10.525 -0.1154 -1.0119 -1.5243 +57644TIP3 H282996 7.474 4.664 10.511 -1.3043 -0.0792 1.6437 +57645TIP3 OH282997 7.655 1.463 11.872 -0.0455 -0.0683 -0.0277 +57645TIP3 H182998 7.704 1.444 11.792 1.8448 -0.0314 1.0665 +57645TIP3 H282999 7.634 1.556 11.866 -0.0410 -0.0952 -0.5206 +57646TIP3 OH283000 9.598 1.012 9.225 -0.3131 0.0579 0.0719 +57646TIP3 H183001 9.648 0.939 9.189 -1.3429 -1.6787 2.0018 +57646TIP3 H283002 9.657 1.052 9.289 0.1682 0.8143 -0.8228 +57647TIP3 OH283003 0.238 1.378 9.543 0.1896 -0.3845 0.3502 +57647TIP3 H183004 0.233 1.467 9.579 0.6327 0.1731 -0.9474 +57647TIP3 H283005 0.149 1.360 9.511 0.5570 0.3484 -1.1301 +57648TIP3 OH283006 2.637 8.607 9.368 -0.5455 0.0165 0.5634 +57648TIP3 H183007 2.629 8.691 9.322 0.5509 -0.7812 -1.2247 +57648TIP3 H283008 2.717 8.615 9.420 -0.7338 0.2566 0.8177 +57649TIP3 OH283009 6.964 11.377 12.284 -0.0759 0.7815 0.0903 +57649TIP3 H183010 7.053 11.385 12.251 -0.1073 0.2860 -0.1283 +57649TIP3 H283011 6.952 11.283 12.299 -0.3620 0.9052 0.6813 +57650TIP3 OH283012 0.179 7.548 11.608 -0.3954 0.1021 -0.0003 +57650TIP3 H183013 0.263 7.584 11.637 -0.1162 0.5520 -1.2862 +57650TIP3 H283014 0.172 7.463 11.651 1.3360 -0.5204 -0.8748 +57651TIP3 OH283015 8.969 3.460 10.811 -0.2632 -0.0222 -0.1515 +57651TIP3 H183016 9.050 3.436 10.856 -0.5940 -0.7228 0.0865 +57651TIP3 H283017 8.925 3.520 10.872 0.6213 1.3574 -0.8006 +57652TIP3 OH283018 10.505 5.747 14.336 -0.5079 0.3486 0.0065 +57652TIP3 H183019 10.556 5.823 14.310 1.7401 -1.5438 -1.5290 +57652TIP3 H283020 10.452 5.726 14.259 0.1085 -0.5513 -0.1882 +57653TIP3 OH283021 5.178 7.524 13.227 0.0349 0.1089 -0.2945 +57653TIP3 H183022 5.122 7.459 13.186 0.6472 -0.8449 0.3554 +57653TIP3 H283023 5.265 7.510 13.188 0.7537 -1.1584 1.6358 +57654TIP3 OH283024 1.814 10.246 13.635 -0.0567 0.1895 -0.2127 +57654TIP3 H183025 1.778 10.170 13.589 -3.2327 0.3260 1.7909 +57654TIP3 H283026 1.854 10.209 13.714 -0.9928 0.5111 0.4225 +57655TIP3 OH283027 2.483 0.059 9.083 -0.0328 -0.1232 0.0595 +57655TIP3 H183028 2.396 0.045 9.045 -0.9769 -1.1249 2.3841 +57655TIP3 H283029 2.520 -0.029 9.092 0.2773 0.0954 1.0884 +57656TIP3 OH283030 0.639 7.268 11.598 0.6693 -0.0282 0.4370 +57656TIP3 H183031 0.557 7.299 11.636 0.4429 0.9322 -0.7604 +57656TIP3 H283032 0.686 7.228 11.671 -1.7995 -2.6777 0.7704 +57657TIP3 OH283033 10.400 1.485 8.149 -0.3414 -0.4984 -0.2635 +57657TIP3 H183034 10.452 1.419 8.104 -0.7575 -1.2281 0.3112 +57657TIP3 H283035 10.463 1.533 8.202 -0.2962 -1.6871 0.8015 +57658TIP3 OH283036 4.544 4.160 13.019 -0.2387 -0.4911 -0.2155 +57658TIP3 H183037 4.475 4.211 12.977 -0.6689 -0.3810 0.5997 +57658TIP3 H283038 4.577 4.217 13.089 -0.1040 -0.9829 0.1306 +57659TIP3 OH283039 5.275 9.337 9.216 -0.2704 -0.3325 -0.3830 +57659TIP3 H183040 5.329 9.362 9.141 -0.2517 -1.8506 -0.9085 +57659TIP3 H283041 5.333 9.286 9.272 -0.0348 1.5107 1.1571 +57660TIP3 OH283042 0.626 10.363 13.562 -0.7184 0.1020 0.4045 +57660TIP3 H183043 0.626 10.430 13.631 0.9720 -0.5637 1.1103 +57660TIP3 H283044 0.551 10.386 13.507 -0.5466 2.2218 0.9493 +57661TIP3 OH283045 2.113 9.865 11.464 -0.2732 0.2831 0.0955 +57661TIP3 H183046 2.125 9.958 11.446 1.2422 -0.1272 -1.2220 +57661TIP3 H283047 2.196 9.824 11.438 -1.1641 -1.5404 -0.0549 +57662TIP3 OH283048 5.892 5.300 12.318 0.6036 -1.3316 -0.0035 +57662TIP3 H183049 5.836 5.234 12.276 -0.0194 -0.1734 -1.0655 +57662TIP3 H283050 5.919 5.357 12.246 -1.1715 1.2287 1.1985 +57663TIP3 OH283051 4.522 7.872 9.188 0.1807 -0.4544 -0.5162 +57663TIP3 H183052 4.551 7.960 9.210 -0.8891 -0.4773 1.2055 +57663TIP3 H283053 4.426 7.876 9.195 0.1743 -2.3692 2.5175 +57664TIP3 OH283054 9.638 4.433 13.716 0.1941 0.3072 -0.1793 +57664TIP3 H183055 9.574 4.402 13.652 0.6505 0.2623 -0.6167 +57664TIP3 H283056 9.590 4.498 13.769 -0.8810 -1.3411 0.9769 +57665TIP3 OH283057 8.839 3.511 12.043 0.1986 -0.3179 0.1364 +57665TIP3 H183058 8.863 3.489 12.133 2.8690 0.9183 -0.1811 +57665TIP3 H283059 8.906 3.574 12.015 -1.2056 0.1922 -2.3520 +57666TIP3 OH283060 10.766 1.480 7.480 0.6207 0.3236 -0.2242 +57666TIP3 H183061 10.678 1.512 7.501 0.6658 -0.3772 1.1609 +57666TIP3 H283062 10.752 1.406 7.422 0.3222 0.5362 -0.4255 +57667TIP3 OH283063 6.446 5.356 12.173 0.0241 0.4705 -0.0226 +57667TIP3 H183064 6.381 5.409 12.218 0.7319 2.0818 -0.8155 +57667TIP3 H283065 6.403 5.328 12.093 -0.0825 0.5756 -0.0026 +57668TIP3 OH283066 4.492 10.208 10.603 -0.2035 -0.1147 0.2175 +57668TIP3 H183067 4.583 10.193 10.576 -0.1133 0.4785 0.1690 +57668TIP3 H283068 4.463 10.282 10.549 -0.8202 -0.4969 0.0110 +57669TIP3 OH283069 4.021 8.695 12.570 0.0646 0.4518 0.3173 +57669TIP3 H183070 4.106 8.682 12.611 0.3476 -0.6007 -0.5447 +57669TIP3 H283071 4.024 8.640 12.491 -2.6373 -2.4254 1.9598 +57670TIP3 OH283072 2.101 9.492 8.783 -0.3416 -0.0571 -0.6460 +57670TIP3 H183073 2.095 9.404 8.744 -2.2287 0.5231 -1.7725 +57670TIP3 H283074 2.195 9.506 8.794 0.0440 -1.9085 -1.1609 +57671TIP3 OH283075 6.107 5.155 9.932 0.2613 -0.2406 -0.5643 +57671TIP3 H183076 6.112 5.190 9.843 -0.6351 -0.6640 -0.7977 +57671TIP3 H283077 6.187 5.102 9.942 0.5873 0.1719 -0.9474 +57672TIP3 OH283078 4.135 0.359 7.613 0.0334 0.1458 -0.5372 +57672TIP3 H183079 4.203 0.305 7.653 0.3224 0.0729 -1.1142 +57672TIP3 H283080 4.095 0.302 7.547 -0.9764 -0.0020 0.1761 +57673TIP3 OH283081 2.950 1.100 11.143 -0.2201 -0.1435 -0.0587 +57673TIP3 H183082 3.020 1.037 11.121 -1.4735 -1.3656 -0.7324 +57673TIP3 H283083 2.977 1.181 11.100 0.5913 -0.7061 -0.6545 +57674TIP3 OH283084 1.423 10.418 13.919 0.1107 0.1988 -0.5499 +57674TIP3 H183085 1.492 10.409 13.854 2.7478 0.4297 2.0078 +57674TIP3 H283086 1.379 10.500 13.897 1.2366 0.5183 -1.7159 +57675TIP3 OH283087 8.678 0.805 11.211 -0.1913 0.1088 0.5055 +57675TIP3 H183088 8.659 0.713 11.229 0.8583 -0.5640 -1.5463 +57675TIP3 H283089 8.675 0.847 11.297 -3.1861 -1.3119 1.2288 +57676TIP3 OH283090 3.286 10.825 11.071 0.7535 -0.1845 -0.0491 +57676TIP3 H183091 3.193 10.845 11.053 0.4968 -1.6895 -0.5010 +57676TIP3 H283092 3.332 10.906 11.048 -0.4705 0.6776 0.4286 +57677TIP3 OH283093 9.265 6.195 9.096 0.0377 0.4358 0.1776 +57677TIP3 H183094 9.283 6.216 9.005 1.2528 0.6565 0.4445 +57677TIP3 H283095 9.290 6.103 9.105 -2.6774 -0.4442 -0.3334 +57678TIP3 OH283096 1.762 10.047 9.831 0.3477 0.1187 0.2683 +57678TIP3 H183097 1.701 9.990 9.784 -2.4759 1.2502 2.2541 +57678TIP3 H283098 1.721 10.134 9.826 2.7559 1.3339 0.2409 +57679TIP3 OH283099 7.494 9.291 13.019 0.3521 0.0258 -0.0947 +57679TIP3 H183100 7.547 9.244 13.083 0.6430 -0.3247 -0.5919 +57679TIP3 H283101 7.539 9.375 13.009 1.5582 -0.7344 -1.4463 +57680TIP3 OH283102 8.237 0.076 9.164 -0.1376 0.0106 -0.1128 +57680TIP3 H183103 8.232 0.137 9.090 -3.6997 -0.0221 -0.0738 +57680TIP3 H283104 8.251 -0.010 9.123 -0.6890 0.1667 -0.6438 +57681TIP3 OH283105 0.317 6.943 14.839 -0.2967 -0.1078 0.4870 +57681TIP3 H183106 0.256 7.015 14.854 0.1192 0.2413 0.5273 +57681TIP3 H283107 0.376 6.945 14.914 0.7078 0.5387 -0.2802 +57682TIP3 OH283108 7.665 8.241 11.670 -0.2620 0.2947 -0.1243 +57682TIP3 H183109 7.675 8.203 11.582 -0.9084 -0.0504 -0.0575 +57682TIP3 H283110 7.754 8.264 11.697 -0.2565 2.9179 -1.9570 +57683TIP3 OH283111 8.252 11.356 13.351 0.9662 -0.1908 -0.2340 +57683TIP3 H183112 8.319 11.396 13.406 2.0807 -2.3905 0.1407 +57683TIP3 H283113 8.236 11.419 13.281 4.2090 0.0331 -0.9211 +57684TIP3 OH283114 7.556 9.559 8.717 -0.2196 -0.2434 0.2930 +57684TIP3 H183115 7.463 9.546 8.699 0.2882 -3.1223 -0.8628 +57684TIP3 H283116 7.587 9.613 8.644 -0.8468 0.0850 0.2636 +57685TIP3 OH283117 3.136 6.149 11.721 -0.8428 -0.1717 0.0342 +57685TIP3 H183118 3.181 6.169 11.639 1.9390 -1.6184 1.0748 +57685TIP3 H283119 3.177 6.206 11.785 -0.3933 -1.5954 1.0482 +57686TIP3 OH283120 9.186 11.224 15.260 -0.3438 -0.4322 0.2025 +57686TIP3 H183121 9.195 11.172 15.180 -0.5978 -1.7784 1.0226 +57686TIP3 H283122 9.190 11.161 15.331 1.4403 0.8820 1.3787 +57687TIP3 OH283123 4.204 7.267 11.874 -0.1144 0.4298 0.1074 +57687TIP3 H183124 4.233 7.294 11.961 -1.2283 0.2873 0.5290 +57687TIP3 H283125 4.206 7.172 11.877 -1.8668 0.3812 0.5903 +57688TIP3 OH283126 2.444 1.539 11.765 0.2428 0.1179 0.3418 +57688TIP3 H183127 2.354 1.564 11.788 -0.6901 -1.5161 -1.2988 +57688TIP3 H283128 2.494 1.558 11.845 -1.4716 1.3093 1.2270 +57689TIP3 OH283129 1.170 5.275 8.506 0.0568 -0.1576 -0.1265 +57689TIP3 H183130 1.084 5.312 8.528 0.7812 0.7847 1.2319 +57689TIP3 H283131 1.230 5.349 8.509 1.3881 -1.2170 1.7141 +57690TIP3 OH283132 9.628 10.304 12.190 0.1655 0.2375 -0.4827 +57690TIP3 H183133 9.622 10.220 12.146 1.2180 0.7940 -1.7798 +57690TIP3 H283134 9.664 10.284 12.276 1.0577 -0.5900 -1.0335 +57691TIP3 OH283135 8.997 10.113 9.124 0.1405 -0.0934 0.1167 +57691TIP3 H183136 8.913 10.137 9.086 -0.0668 0.5720 0.9576 +57691TIP3 H283137 9.005 10.169 9.202 1.6136 0.2753 -0.2623 +57692TIP3 OH283138 10.653 9.176 13.294 0.6923 -0.4116 -0.1402 +57692TIP3 H183139 10.606 9.100 13.326 0.9961 -0.4759 0.1677 +57692TIP3 H283140 10.585 9.234 13.260 0.2080 0.2284 1.7882 +57693TIP3 OH283141 1.556 9.434 10.537 -0.2935 0.3586 -0.0486 +57693TIP3 H183142 1.592 9.402 10.454 1.0018 -1.1907 1.0607 +57693TIP3 H283143 1.505 9.511 10.512 -0.6074 -0.5118 -2.3906 +57694TIP3 OH283144 2.527 9.288 8.130 0.0928 0.6236 0.5568 +57694TIP3 H183145 2.605 9.232 8.134 -0.4849 -0.0993 2.4108 +57694TIP3 H283146 2.497 9.280 8.039 0.3999 -1.5509 0.6003 +57695TIP3 OH283147 2.507 10.468 10.962 0.2367 0.1442 0.4958 +57695TIP3 H183148 2.437 10.433 10.908 -0.1042 -1.6301 1.9753 +57695TIP3 H283149 2.484 10.561 10.974 -1.0313 -0.0465 -0.2847 +57696TIP3 OH283150 1.749 8.095 14.618 0.1053 -0.3690 -0.3083 +57696TIP3 H183151 1.841 8.096 14.593 0.4758 0.6027 0.9661 +57696TIP3 H283152 1.706 8.150 14.552 0.1727 -1.8911 -1.6851 +57697TIP3 OH283153 1.427 4.845 14.367 -1.3496 0.5620 0.3273 +57697TIP3 H183154 1.432 4.825 14.460 0.8370 0.7690 0.2970 +57697TIP3 H283155 1.435 4.940 14.362 -3.2321 0.7497 -0.0218 +57698TIP3 OH283156 3.933 3.366 10.725 0.1286 -0.2493 -0.5370 +57698TIP3 H183157 3.949 3.460 10.727 0.4415 -0.3043 -0.3178 +57698TIP3 H283158 3.843 3.357 10.695 0.5043 0.0751 -1.8186 +57699TIP3 OH283159 4.988 10.159 11.627 -0.3733 -0.5072 0.4433 +57699TIP3 H183160 4.893 10.168 11.630 -0.4334 -1.0390 0.1724 +57699TIP3 H283161 5.005 10.070 11.658 0.1265 0.0390 1.8237 +57700TIP3 OH283162 5.097 6.801 12.872 -0.1426 -0.1610 0.0793 +57700TIP3 H183163 5.082 6.712 12.906 0.2435 -0.3880 -0.3305 +57700TIP3 H283164 5.187 6.821 12.895 -0.2317 0.1280 0.1762 +57701TIP3 OH283165 9.120 9.476 8.324 0.0471 0.1213 -0.6322 +57701TIP3 H183166 9.069 9.556 8.321 0.4317 0.4559 0.9729 +57701TIP3 H283167 9.211 9.505 8.314 0.3878 0.1823 1.8930 +57702TIP3 OH283168 6.513 7.704 9.900 -0.8217 0.2642 -0.3417 +57702TIP3 H183169 6.446 7.770 9.916 -1.4469 -0.3895 -0.1899 +57702TIP3 H283170 6.496 7.637 9.966 1.0234 0.8492 0.7867 +57703TIP3 OH283171 0.226 3.105 13.815 0.8267 -0.4219 0.1314 +57703TIP3 H183172 0.284 3.033 13.838 -0.9382 -1.6219 1.1147 +57703TIP3 H283173 0.206 3.149 13.898 -0.4850 -0.7259 0.0069 +57704TIP3 OH283174 2.913 5.975 11.431 0.1018 -0.3093 0.2927 +57704TIP3 H183175 2.859 5.946 11.504 -0.4799 -0.0791 -0.0390 +57704TIP3 H283176 2.903 6.070 11.430 2.7985 0.1106 2.0133 +57705TIP3 OH283177 8.295 2.884 10.521 -0.1141 0.6734 0.0481 +57705TIP3 H183178 8.314 2.901 10.613 -0.5711 0.1333 0.2451 +57705TIP3 H283179 8.354 2.812 10.497 1.2460 1.9478 -0.5666 +57706TIP3 OH283180 9.760 8.221 10.348 0.0605 -0.5511 -0.1446 +57706TIP3 H183181 9.683 8.169 10.325 0.5238 -0.9964 -0.7320 +57706TIP3 H283182 9.803 8.238 10.264 -0.5997 1.6363 -0.0801 +57707TIP3 OH283183 3.478 3.739 8.026 -0.0376 -0.0730 0.0456 +57707TIP3 H183184 3.476 3.817 8.082 0.2062 -0.9273 1.2869 +57707TIP3 H283185 3.430 3.673 8.076 -1.3375 -0.3970 -1.5330 +57708TIP3 OH283186 3.081 4.289 14.856 0.5293 -0.3853 -0.0931 +57708TIP3 H183187 3.151 4.271 14.794 0.9860 -0.0969 0.3236 +57708TIP3 H283188 3.001 4.265 14.810 0.8944 -0.6374 -0.6100 +57709TIP3 OH283189 3.539 0.621 12.320 0.0408 0.1542 0.5028 +57709TIP3 H183190 3.508 0.693 12.375 0.3648 -0.5808 1.6777 +57709TIP3 H283191 3.475 0.616 12.250 -0.4634 1.0253 0.8762 +57710TIP3 OH283192 3.702 9.206 7.955 0.1564 0.2899 -0.8713 +57710TIP3 H183193 3.779 9.258 7.934 -0.7167 1.1115 -2.2076 +57710TIP3 H283194 3.641 9.269 7.994 -0.5692 0.0920 -1.6568 +57711TIP3 OH283195 10.403 5.493 10.616 -0.3660 -0.2016 0.3620 +57711TIP3 H183196 10.317 5.534 10.615 -0.1849 0.3162 2.1190 +57711TIP3 H283197 10.463 5.563 10.645 0.1960 -1.2230 1.8318 +57712TIP3 OH283198 10.482 5.693 8.309 0.0124 -0.4588 0.1020 +57712TIP3 H183199 10.534 5.759 8.262 -0.7267 0.2923 0.3141 +57712TIP3 H283200 10.425 5.656 8.243 0.3019 -0.7681 0.0205 +57713TIP3 OH283201 1.408 4.225 8.437 0.6253 -0.0432 0.0265 +57713TIP3 H183202 1.441 4.138 8.460 0.9254 0.5793 2.1101 +57713TIP3 H283203 1.382 4.217 8.345 3.4434 -1.4920 -0.7563 +57714TIP3 OH283204 8.687 10.728 10.323 -0.4222 0.4093 -0.3167 +57714TIP3 H183205 8.639 10.757 10.244 -2.0560 1.4367 0.9737 +57714TIP3 H283206 8.739 10.804 10.348 -2.2434 1.2209 1.2538 +57715TIP3 OH283207 11.117 9.294 11.823 0.1072 0.4585 0.0048 +57715TIP3 H183208 11.072 9.370 11.786 -2.3553 0.0111 1.8127 +57715TIP3 H283209 11.074 9.279 11.907 1.7339 -1.8635 0.5288 +57716TIP3 OH283210 4.841 3.014 9.993 0.4892 -0.4818 -0.1010 +57716TIP3 H183211 4.841 2.921 9.970 -0.3763 -0.1006 -1.8238 +57716TIP3 H283212 4.911 3.052 9.939 0.8042 -0.1169 0.5562 +57717TIP3 OH283213 9.064 10.131 7.246 -0.2898 0.5186 -0.5501 +57717TIP3 H183214 9.070 10.123 7.151 1.1674 0.2268 -0.4555 +57717TIP3 H283215 8.983 10.179 7.261 -2.0949 -1.8705 -1.8175 +57718TIP3 OH283216 10.463 7.508 11.006 0.3177 -0.0692 0.4505 +57718TIP3 H183217 10.396 7.452 10.967 -2.0359 0.6813 3.1098 +57718TIP3 H283218 10.545 7.475 10.969 -1.3732 -1.5902 -2.3246 +57719TIP3 OH283219 2.269 2.216 7.076 -0.1026 -0.8970 -0.3152 +57719TIP3 H183220 2.316 2.135 7.059 2.6513 0.6867 -1.0068 +57719TIP3 H283221 2.287 2.236 7.168 -0.3353 -0.8442 -0.2815 +57720TIP3 OH283222 7.973 5.865 7.712 -0.2949 -0.4657 0.3698 +57720TIP3 H183223 8.033 5.842 7.782 0.0609 0.4364 0.3754 +57720TIP3 H283224 8.027 5.913 7.649 -0.6416 -1.1264 -0.4539 +57721TIP3 OH283225 3.781 8.103 8.578 0.3973 -0.1564 -0.3131 +57721TIP3 H183226 3.729 8.154 8.641 1.1607 2.9585 -1.9968 +57721TIP3 H283227 3.725 8.029 8.556 -1.6531 0.9278 0.9018 +57722TIP3 OH283228 1.152 4.174 9.282 -0.0278 -0.3069 -0.2957 +57722TIP3 H183229 1.130 4.252 9.232 -0.8089 0.4279 1.1270 +57722TIP3 H283230 1.188 4.207 9.364 -2.4734 -1.3344 1.2991 +57723TIP3 OH283231 5.197 0.871 11.008 0.0257 0.8082 0.2264 +57723TIP3 H183232 5.256 0.807 10.967 -0.5880 -0.3433 1.0723 +57723TIP3 H283233 5.120 0.820 11.033 -0.8834 2.0705 0.1154 +57724TIP3 OH283234 0.539 10.553 9.060 0.1293 0.1876 -0.1493 +57724TIP3 H183235 0.536 10.644 9.090 -0.3392 0.4349 -0.9239 +57724TIP3 H283236 0.496 10.554 8.975 1.3904 -0.5172 -0.8282 +57725TIP3 OH283237 3.892 9.914 11.528 -0.1963 -0.0296 -0.1859 +57725TIP3 H183238 3.922 9.831 11.565 -1.6448 -0.7223 -0.4724 +57725TIP3 H283239 3.972 9.963 11.510 0.7279 -1.5504 -0.4367 +57726TIP3 OH283240 2.800 9.708 10.875 0.3354 0.3045 0.3337 +57726TIP3 H183241 2.764 9.797 10.879 0.2078 0.3010 -0.5939 +57726TIP3 H283242 2.830 9.699 10.784 3.1612 0.5096 1.1466 +57727TIP3 OH283243 10.284 4.351 11.627 0.3420 0.7753 -0.0199 +57727TIP3 H183244 10.339 4.414 11.580 -1.0280 0.4788 -2.1509 +57727TIP3 H283245 10.197 4.363 11.591 -0.9047 0.6565 2.6821 +57728TIP3 OH283246 4.427 0.978 14.579 -0.2590 0.3973 0.1052 +57728TIP3 H183247 4.437 0.963 14.485 0.6039 0.3073 0.1960 +57728TIP3 H283248 4.517 0.974 14.613 -0.6129 -0.1341 1.0125 +57729TIP3 OH283249 3.627 0.904 9.049 0.1586 -0.3556 0.4255 +57729TIP3 H183250 3.677 0.857 9.116 -1.7182 -1.8885 0.8344 +57729TIP3 H283251 3.689 0.919 8.978 1.3664 -1.5605 1.1904 +57730TIP3 OH283252 0.538 2.629 9.289 -0.3554 0.5779 0.4906 +57730TIP3 H183253 0.612 2.581 9.250 -0.6931 -0.8200 1.5061 +57730TIP3 H283254 0.462 2.577 9.266 -0.5215 -0.6055 3.4192 +57731TIP3 OH283255 11.201 8.084 9.163 -0.3054 0.2866 -0.1865 +57731TIP3 H183256 11.218 8.170 9.203 0.2556 0.1498 -0.1215 +57731TIP3 H283257 11.266 8.026 9.202 -0.6163 -0.1494 -0.3099 +57732TIP3 OH283258 7.739 9.069 14.526 0.1254 1.2210 0.0305 +57732TIP3 H183259 7.700 9.039 14.608 0.0369 0.9192 -0.1187 +57732TIP3 H283260 7.829 9.035 14.528 -0.2673 0.1003 -0.5733 +57733TIP3 OH283261 3.205 8.796 12.993 0.3480 0.1239 0.4923 +57733TIP3 H183262 3.272 8.771 12.929 -1.6781 -1.0021 -1.3509 +57733TIP3 H283263 3.163 8.872 12.954 0.5589 0.8721 1.6696 +57734TIP3 OH283264 1.630 10.449 13.744 0.0552 -0.5204 -0.1915 +57734TIP3 H183265 1.622 10.531 13.694 -0.1629 0.0976 0.8339 +57734TIP3 H283266 1.685 10.393 13.689 -1.6216 -0.5384 -1.9877 +57735TIP3 OH283267 11.079 8.697 12.253 0.2649 0.4351 -0.0035 +57735TIP3 H183268 11.047 8.698 12.163 -0.4329 -0.0158 0.2346 +57735TIP3 H283269 11.023 8.633 12.298 -0.0811 1.4280 1.0050 +57736TIP3 OH283270 3.684 5.119 9.140 0.2604 -0.0604 -0.2617 +57736TIP3 H183271 3.628 5.175 9.194 2.6877 1.9438 0.3739 +57736TIP3 H283272 3.730 5.064 9.204 -1.3138 -2.1472 -0.8173 +57737TIP3 OH283273 9.402 4.371 9.325 -0.0958 -0.1823 0.0412 +57737TIP3 H183274 9.382 4.279 9.346 -0.0688 -0.2119 -0.0634 +57737TIP3 H283275 9.398 4.416 9.410 2.1393 -0.6860 0.4811 +57738TIP3 OH283276 2.462 5.403 13.266 -0.2533 -0.2982 -0.1685 +57738TIP3 H183277 2.480 5.456 13.188 -3.1947 2.6567 0.9379 +57738TIP3 H283278 2.385 5.352 13.243 -1.0178 0.4396 0.6599 +57739TIP3 OH283279 4.457 2.474 11.553 0.3834 -0.3018 -0.7668 +57739TIP3 H183280 4.510 2.499 11.629 -0.6863 0.6126 -0.3062 +57739TIP3 H283281 4.512 2.412 11.506 2.1786 1.1170 -0.6722 +57740TIP3 OH283282 5.964 4.076 10.628 0.6411 -0.3376 -0.4944 +57740TIP3 H183283 5.974 4.158 10.678 0.4091 -0.1237 -0.7961 +57740TIP3 H283284 6.041 4.024 10.652 -0.7141 -1.3271 2.1054 +57741TIP3 OH283285 9.718 2.463 12.036 -0.1103 0.1050 -0.0248 +57741TIP3 H183286 9.647 2.485 12.096 -1.4997 1.0614 -1.8810 +57741TIP3 H283287 9.737 2.545 11.990 3.5686 0.3814 1.6316 +57742TIP3 OH283288 5.467 10.933 10.978 -0.2545 0.0284 -0.4432 +57742TIP3 H183289 5.404 10.918 11.049 -0.0426 0.4364 -0.1682 +57742TIP3 H283290 5.550 10.901 11.012 -0.1116 0.4061 -0.4341 +57743TIP3 OH283291 2.634 6.895 13.792 -0.2822 -0.4327 -0.0079 +57743TIP3 H183292 2.711 6.911 13.847 0.0531 -0.5761 -0.4303 +57743TIP3 H283293 2.657 6.819 13.739 -1.3556 -1.5389 1.0325 +57744TIP3 OH283294 1.210 0.586 11.344 0.2597 -0.5291 -0.2462 +57744TIP3 H183295 1.240 0.642 11.416 1.3455 -0.0542 -1.0367 +57744TIP3 H283296 1.290 0.563 11.297 -0.5332 0.2048 -2.0459 +57745TIP3 OH283297 3.394 2.277 14.640 -0.0484 -0.1562 -0.0162 +57745TIP3 H183298 3.361 2.344 14.699 2.9685 1.5806 -0.0635 +57745TIP3 H283299 3.450 2.222 14.695 -0.1242 -0.8134 -0.5719 +57746TIP3 OH283300 11.200 5.882 9.213 0.2775 -0.0311 -0.0636 +57746TIP3 H183301 11.292 5.909 9.209 0.3846 -0.2764 0.5680 +57746TIP3 H283302 11.200 5.808 9.274 -0.4780 0.5970 0.7198 +57747TIP3 OH283303 2.675 6.893 11.768 -0.8466 0.4536 0.0008 +57747TIP3 H183304 2.593 6.864 11.808 -0.3540 2.0859 2.3961 +57747TIP3 H283305 2.741 6.832 11.799 -0.4392 1.8055 1.9429 +57748TIP3 OH283306 4.438 1.274 11.774 -0.3615 0.1544 0.5807 +57748TIP3 H183307 4.363 1.219 11.750 -1.2640 1.1962 0.9446 +57748TIP3 H283308 4.407 1.326 11.848 1.2079 -0.4254 1.6926 +57749TIP3 OH283309 3.422 3.498 14.228 -0.0250 -0.0184 -0.4479 +57749TIP3 H183310 3.390 3.455 14.306 -0.7672 0.3548 -0.5358 +57749TIP3 H283311 3.503 3.541 14.255 0.0192 -0.3650 -0.0333 +57750TIP3 OH283312 2.354 9.683 13.262 -0.1769 0.5611 0.2260 +57750TIP3 H183313 2.449 9.698 13.260 0.0669 -0.8021 -1.9390 +57750TIP3 H283314 2.322 9.728 13.184 -0.6843 -2.2256 -1.2993 +57751TIP3 OH283315 8.626 2.272 13.855 0.1079 -0.1683 0.2366 +57751TIP3 H183316 8.664 2.345 13.903 -1.0003 -0.6553 1.9239 +57751TIP3 H283317 8.555 2.311 13.804 1.3381 0.3614 -1.1522 +57752TIP3 OH283318 5.764 1.282 11.059 -0.0534 -0.0835 0.2824 +57752TIP3 H183319 5.730 1.259 10.973 0.6065 1.3128 -0.3795 +57752TIP3 H283320 5.815 1.361 11.045 0.3164 0.0137 1.9148 +57753TIP3 OH283321 9.252 3.723 9.515 -0.0443 -0.3227 -0.3282 +57753TIP3 H183322 9.239 3.720 9.420 -0.6011 -0.0438 -0.2641 +57753TIP3 H283323 9.203 3.800 9.544 1.8373 0.8150 -0.0627 +57754TIP3 OH283324 11.449 8.494 8.339 0.6399 -0.4239 -0.3226 +57754TIP3 H183325 11.449 8.524 8.430 -1.8411 0.3871 -0.5375 +57754TIP3 H283326 11.378 8.542 8.297 1.2077 -1.3733 -2.5170 +57755TIP3 OH283327 3.748 4.413 11.157 -0.2406 -0.1262 0.1759 +57755TIP3 H183328 3.763 4.409 11.063 -0.8186 1.1975 0.0094 +57755TIP3 H283329 3.704 4.497 11.171 -0.2119 -0.3275 1.6213 +57756TIP3 OH283330 5.918 0.818 12.933 0.2506 0.0721 -0.0706 +57756TIP3 H183331 5.997 0.835 12.882 0.5107 0.2523 0.3873 +57756TIP3 H283332 5.851 0.798 12.867 0.5721 0.3391 -0.4868 +57757TIP3 OH283333 8.917 9.566 8.966 0.0225 0.4151 -0.6732 +57757TIP3 H183334 8.839 9.619 8.952 1.4370 2.0289 -3.2410 +57757TIP3 H283335 8.979 9.626 9.009 0.1582 -0.5779 0.5512 +57758TIP3 OH283336 6.782 0.959 13.044 -0.1949 -0.3205 0.1042 +57758TIP3 H183337 6.830 0.951 12.962 1.3654 -0.3702 0.9710 +57758TIP3 H283338 6.802 0.878 13.092 0.3237 0.4168 1.2012 +57759TIP3 OH283339 11.100 6.278 8.551 0.3615 0.3687 0.3925 +57759TIP3 H183340 11.193 6.257 8.554 0.1616 -0.6320 0.0579 +57759TIP3 H283341 11.058 6.199 8.516 -0.5052 1.1434 -0.3934 +57760TIP3 OH283342 9.541 7.313 14.048 0.4594 0.1171 -0.3332 +57760TIP3 H183343 9.492 7.262 13.982 0.4274 0.7375 -0.7974 +57760TIP3 H283344 9.554 7.251 14.120 -0.9082 -0.0994 -0.2399 +57761TIP3 OH283345 4.380 6.665 10.962 -0.3340 -0.4378 -0.2958 +57761TIP3 H183346 4.433 6.614 10.900 -1.1547 0.1294 -1.5077 +57761TIP3 H283347 4.410 6.755 10.950 -1.3058 -0.1609 -0.7394 +57762TIP3 OH283348 3.953 5.976 13.827 -0.0726 0.2935 -0.3318 +57762TIP3 H183349 4.033 6.020 13.858 0.0706 -0.1193 -0.1146 +57762TIP3 H283350 3.882 6.029 13.863 0.0991 0.3845 -0.1240 +57763TIP3 OH283351 3.667 11.350 8.835 -0.7551 -0.5100 -0.1800 +57763TIP3 H183352 3.603 11.421 8.828 1.1944 1.2740 -1.2154 +57763TIP3 H283353 3.673 11.332 8.928 0.6044 2.6784 0.4942 +57764TIP3 OH283354 9.074 4.739 12.307 -0.1735 -0.5028 0.6841 +57764TIP3 H183355 9.083 4.816 12.363 0.6718 -1.1362 1.4661 +57764TIP3 H283356 8.997 4.756 12.254 -1.6568 -0.2940 2.7778 +57765TIP3 OH283357 5.735 10.229 10.059 -0.7423 0.5612 0.8826 +57765TIP3 H183358 5.792 10.236 10.136 1.7597 -0.4140 -0.7599 +57765TIP3 H283359 5.748 10.312 10.012 -0.9883 0.4962 0.6950 +57766TIP3 OH283360 11.444 7.019 11.479 -0.6418 -0.6083 0.5421 +57766TIP3 H183361 11.491 7.088 11.433 -0.9529 -2.2223 -2.4718 +57766TIP3 H283362 11.496 7.002 11.557 -0.6993 3.0967 1.5582 +57767TIP3 OH283363 5.881 7.820 14.150 0.4334 -0.2930 0.1554 +57767TIP3 H183364 5.900 7.740 14.101 0.3949 -1.3939 1.8513 +57767TIP3 H283365 5.882 7.889 14.084 -0.8393 -1.8404 -1.5901 +57768TIP3 OH283366 10.932 8.387 10.560 -0.3974 0.0059 0.0026 +57768TIP3 H183367 10.999 8.394 10.628 -0.9043 0.7297 0.4422 +57768TIP3 H283368 10.978 8.404 10.479 -0.1605 1.1688 0.3645 +57769TIP3 OH283369 5.711 9.230 9.077 0.5196 -0.8227 -0.3190 +57769TIP3 H183370 5.788 9.175 9.061 0.6400 -0.9441 0.6400 +57769TIP3 H283371 5.721 9.261 9.167 1.0291 1.6963 -1.1560 +57770TIP3 OH283372 7.003 7.379 11.511 -0.6199 -0.0172 -0.2537 +57770TIP3 H183373 6.956 7.300 11.483 -1.6974 -0.1100 1.6384 +57770TIP3 H283374 7.090 7.347 11.535 -0.6364 -0.4020 -0.6776 +57771TIP3 OH283375 2.650 0.107 13.803 0.2259 0.3463 -0.1396 +57771TIP3 H183376 2.618 0.045 13.868 -0.1747 -1.1722 -1.7187 +57771TIP3 H283377 2.589 0.181 13.808 -0.3987 -0.1981 0.4904 +57772TIP3 OH283378 7.971 1.330 10.258 0.0232 0.1329 0.1818 +57772TIP3 H183379 8.062 1.306 10.242 0.4047 1.4097 0.3083 +57772TIP3 H283380 7.935 1.347 10.171 -0.2756 -0.9457 0.0840 +57773TIP3 OH283381 0.106 7.916 9.371 0.2962 -0.0460 0.2794 +57773TIP3 H183382 0.190 7.937 9.330 0.1149 -1.7752 -1.0878 +57773TIP3 H283383 0.116 7.944 9.462 2.3941 -0.2793 0.1643 +57774TIP3 OH283384 4.455 4.975 9.022 -0.1954 0.5690 0.2492 +57774TIP3 H183385 4.412 5.030 8.957 -1.0314 0.6687 0.8677 +57774TIP3 H283386 4.386 4.916 9.053 0.6160 -0.6645 -0.2234 +57775TIP3 OH283387 0.911 9.479 12.922 0.3753 -0.1712 0.1886 +57775TIP3 H183388 0.913 9.538 12.996 -0.8265 -0.7353 0.6998 +57775TIP3 H283389 0.970 9.518 12.858 0.3087 1.0753 0.8700 +57776TIP3 OH283390 2.404 11.205 10.124 -0.0068 0.4590 0.2890 +57776TIP3 H183391 2.403 11.138 10.193 1.6330 -1.6054 -1.5396 +57776TIP3 H283392 2.497 11.224 10.110 -0.2286 0.1415 -1.9210 +57777TIP3 OH283393 11.353 3.595 13.542 -0.7464 -0.4997 -0.4919 +57777TIP3 H183394 11.334 3.561 13.629 -1.8554 -1.1051 -0.9376 +57777TIP3 H283395 11.420 3.537 13.507 1.3502 1.0511 0.7313 +57778TIP3 OH283396 4.624 5.357 13.469 0.2495 -0.0155 0.3656 +57778TIP3 H183397 4.595 5.314 13.388 -1.1443 -0.5726 1.1232 +57778TIP3 H283398 4.600 5.296 13.538 -0.9226 1.5734 1.4167 +57779TIP3 OH283399 6.709 4.776 14.557 -0.6449 0.1011 0.0916 +57779TIP3 H183400 6.664 4.722 14.492 -1.4251 2.0734 -1.0959 +57779TIP3 H283401 6.802 4.756 14.544 -0.9169 -1.2306 -0.0042 +57780TIP3 OH283402 6.610 6.778 7.665 0.1634 0.0538 -0.7587 +57780TIP3 H183403 6.594 6.862 7.708 0.9106 -0.1125 -0.1306 +57780TIP3 H283404 6.704 6.777 7.649 0.1879 -0.7251 -0.6159 +57781TIP3 OH283405 11.111 0.597 13.621 -0.0738 -0.1850 -0.1905 +57781TIP3 H183406 11.137 0.689 13.624 -1.0359 0.0573 1.2432 +57781TIP3 H283407 11.090 0.574 13.711 -1.7948 -1.2339 -0.8014 +57782TIP3 OH283408 11.209 7.352 10.680 0.0143 -0.4064 0.3206 +57782TIP3 H183409 11.302 7.336 10.663 -0.0969 -0.3711 -0.3635 +57782TIP3 H283410 11.186 7.425 10.622 -0.4384 -0.4145 0.4841 +57783TIP3 OH283411 2.131 5.760 10.027 0.7663 0.9541 -0.4897 +57783TIP3 H183412 2.104 5.673 9.997 -0.9318 1.6226 -1.0137 +57783TIP3 H283413 2.177 5.798 9.952 1.6147 0.4881 -0.2203 +57784TIP3 OH283414 4.000 2.380 11.870 -0.0987 0.0684 -0.3879 +57784TIP3 H183415 3.936 2.309 11.880 -0.4028 0.4083 0.1724 +57784TIP3 H283416 4.069 2.343 11.816 -1.0136 -0.1545 -1.4450 +57785TIP3 OH283417 2.803 1.149 10.836 0.1133 -0.2786 0.2783 +57785TIP3 H183418 2.867 1.220 10.840 -0.1939 0.1351 -1.3824 +57785TIP3 H283419 2.835 1.092 10.766 -1.2222 -0.1524 -0.4664 +57786TIP3 OH283420 7.706 3.997 13.630 -0.0599 -0.0499 0.0744 +57786TIP3 H183421 7.777 3.936 13.651 0.6662 0.9181 0.4895 +57786TIP3 H283422 7.714 4.010 13.535 0.3969 0.1431 0.1368 +57787TIP3 OH283423 7.370 0.820 8.442 0.4587 -0.2640 0.2314 +57787TIP3 H183424 7.302 0.870 8.397 1.3234 -0.0505 -0.8755 +57787TIP3 H283425 7.381 0.741 8.388 0.0159 -1.0532 1.2571 +57788TIP3 OH283426 8.014 8.073 14.227 -1.0295 0.2507 0.3518 +57788TIP3 H183427 7.977 7.992 14.261 0.0556 -0.2009 0.5198 +57788TIP3 H283428 8.036 8.124 14.304 2.5130 -1.2638 0.5447 +57789TIP3 OH283429 5.707 10.862 9.129 0.5487 -0.3355 0.3093 +57789TIP3 H183430 5.734 10.782 9.175 0.4438 -0.7317 -0.3169 +57789TIP3 H283431 5.637 10.898 9.183 1.3245 -0.0673 1.1876 +57790TIP3 OH283432 8.675 2.898 14.321 -0.3671 0.6831 0.0159 +57790TIP3 H183433 8.718 2.866 14.400 -1.0126 0.6108 0.3459 +57790TIP3 H283434 8.714 2.848 14.250 1.8057 2.2489 0.0010 +57791TIP3 OH283435 11.195 4.157 11.388 0.3188 0.6423 -0.3348 +57791TIP3 H183436 11.272 4.100 11.392 1.3024 1.7396 -2.1018 +57791TIP3 H283437 11.143 4.121 11.316 -0.3731 0.4659 0.2406 +57792TIP3 OH283438 5.253 11.008 11.648 0.1312 -0.0443 -0.6513 +57792TIP3 H183439 5.223 10.958 11.572 -0.0781 0.0889 -0.6563 +57792TIP3 H283440 5.272 11.095 11.614 -0.5420 0.1912 -0.4399 +57793TIP3 OH283441 7.668 9.524 10.427 0.3734 0.2871 0.1013 +57793TIP3 H183442 7.723 9.574 10.367 -0.8742 0.7846 -0.6533 +57793TIP3 H283443 7.621 9.463 10.370 -1.0182 0.9400 0.5297 +57794TIP3 OH283444 10.392 9.665 9.847 0.2264 0.3807 -0.3309 +57794TIP3 H183445 10.352 9.737 9.896 0.1108 -0.3619 0.6919 +57794TIP3 H283446 10.393 9.695 9.756 -1.9713 0.7204 -0.2821 +57795TIP3 OH283447 5.477 0.232 11.248 -0.9535 -0.5541 0.0045 +57795TIP3 H183448 5.489 0.172 11.321 -0.1621 -0.3962 0.0185 +57795TIP3 H283449 5.436 0.309 11.286 -0.1985 -0.3231 0.3569 +57796TIP3 OH283450 8.718 7.919 14.135 -0.1162 -0.2167 0.5695 +57796TIP3 H183451 8.736 8.011 14.153 0.6970 -0.3285 0.3795 +57796TIP3 H283452 8.795 7.888 14.087 -0.6915 -0.8143 -0.0078 +57797TIP3 OH283453 4.463 4.947 10.007 -0.1716 0.2627 -0.8193 +57797TIP3 H183454 4.487 5.033 10.043 -1.8813 0.2902 0.3788 +57797TIP3 H283455 4.437 4.896 10.083 -1.4763 -0.5416 -1.7705 +57798TIP3 OH283456 10.627 9.375 14.384 -0.1367 0.1742 0.0190 +57798TIP3 H183457 10.605 9.343 14.472 2.3525 0.2348 0.7351 +57798TIP3 H283458 10.669 9.301 14.341 2.2675 1.2113 0.3715 +57799TIP3 OH283459 0.548 3.869 14.020 -0.0189 -0.3076 0.5034 +57799TIP3 H183460 0.485 3.805 14.054 -2.1297 1.7601 0.7030 +57799TIP3 H283461 0.511 3.896 13.936 0.6244 0.9318 0.6024 +57800TIP3 OH283462 9.480 1.961 8.985 0.2411 0.1449 0.0046 +57800TIP3 H183463 9.456 2.019 9.058 -2.3623 -0.1659 -0.4890 +57800TIP3 H283464 9.477 1.873 9.023 0.4306 0.0791 -0.1294 +57801TIP3 OH283465 0.597 10.669 11.342 0.1089 0.0711 0.0351 +57801TIP3 H183466 0.564 10.688 11.430 -1.7016 -0.1980 -0.5518 +57801TIP3 H283467 0.544 10.596 11.311 0.2556 0.6005 -1.5423 +57802TIP3 OH283468 3.067 0.641 10.819 -0.1939 0.2355 -0.2618 +57802TIP3 H183469 3.085 0.634 10.725 2.3743 1.3502 0.0642 +57802TIP3 H283470 3.039 0.732 10.831 1.8189 0.8456 0.2918 +57803TIP3 OH283471 3.541 2.905 8.123 0.1762 -0.2237 -0.2681 +57803TIP3 H183472 3.471 2.951 8.169 -0.5384 -1.4350 -0.0993 +57803TIP3 H283473 3.500 2.877 8.041 0.8442 0.1434 -0.7356 +57804TIP3 OH283474 10.263 11.365 9.673 -0.4625 0.0830 -0.3988 +57804TIP3 H183475 10.217 11.420 9.736 -2.4787 -0.3548 -1.3989 +57804TIP3 H283476 10.353 11.363 9.704 -1.3701 -0.1834 2.4901 +57805TIP3 OH283477 1.065 6.594 10.711 -0.1143 -0.2340 0.0981 +57805TIP3 H183478 0.980 6.601 10.755 -1.0776 1.0370 -1.8614 +57805TIP3 H283479 1.106 6.679 10.724 0.1008 -0.2502 -0.4752 +57806TIP3 OH283480 6.500 1.049 9.652 0.6025 0.1578 -0.3566 +57806TIP3 H183481 6.512 1.055 9.557 -0.6229 -1.1415 -0.6326 +57806TIP3 H283482 6.573 1.098 9.689 0.9911 0.8535 -1.9722 +57807TIP3 OH283483 11.588 8.716 13.295 0.6464 0.8426 0.3277 +57807TIP3 H183484 11.555 8.626 13.298 0.9199 0.7256 -0.1536 +57807TIP3 H283485 11.555 8.756 13.375 0.1053 0.4557 0.3047 +57808TIP3 OH283486 4.695 9.306 8.013 -0.4543 -0.7742 -0.4914 +57808TIP3 H183487 4.789 9.321 8.003 -0.3738 -0.9070 0.0403 +57808TIP3 H283488 4.686 9.211 8.024 -0.6136 -0.7172 -0.1265 +57809TIP3 OH283489 1.807 3.567 14.351 0.0940 0.5808 0.1681 +57809TIP3 H183490 1.883 3.608 14.310 -0.5068 -0.3258 -1.9922 +57809TIP3 H283491 1.776 3.632 14.414 2.3222 1.1758 0.7308 +57810TIP3 OH283492 9.402 0.654 11.765 0.0197 -0.4585 0.4066 +57810TIP3 H183493 9.383 0.688 11.853 0.9700 -1.8466 1.1911 +57810TIP3 H283494 9.492 0.681 11.748 0.1389 -0.9527 0.2428 +57811TIP3 OH283495 7.668 9.152 9.773 -0.5005 0.4928 0.3331 +57811TIP3 H183496 7.621 9.094 9.833 -1.3310 -0.3763 -1.0987 +57811TIP3 H283497 7.614 9.154 9.694 1.9000 -0.7321 -1.4935 +57812TIP3 OH283498 4.858 9.724 13.704 0.0908 -0.0185 0.6039 +57812TIP3 H183499 4.830 9.811 13.675 3.4426 0.4165 -2.1038 +57812TIP3 H283500 4.952 9.723 13.685 0.1959 -4.2167 0.5746 +57813TIP3 OH283501 11.330 10.957 12.578 0.6962 0.3967 0.2112 +57813TIP3 H183502 11.314 10.964 12.484 2.0960 -0.0788 -0.0788 +57813TIP3 H283503 11.420 10.988 12.590 1.7133 -2.4966 0.9246 +57814TIP3 OH283504 2.701 2.061 14.701 -0.6098 -0.1829 0.1735 +57814TIP3 H183505 2.738 2.034 14.785 0.0713 -1.9769 -0.6471 +57814TIP3 H283506 2.761 2.127 14.668 0.7502 -1.5243 -0.1591 +57815TIP3 OH283507 4.273 2.813 10.380 0.1208 0.5697 0.2535 +57815TIP3 H183508 4.262 2.847 10.291 -2.4687 -0.4142 0.1431 +57815TIP3 H283509 4.273 2.718 10.370 1.0731 0.4453 1.2172 +57816TIP3 OH283510 6.005 0.298 7.390 0.4358 -0.0615 0.1368 +57816TIP3 H183511 6.042 0.383 7.366 0.7881 -0.4735 -0.8283 +57816TIP3 H283512 5.922 0.294 7.342 0.8277 -0.6125 -0.5160 +57817TIP3 OH283513 4.498 9.945 10.356 -0.2930 0.2810 0.0835 +57817TIP3 H183514 4.527 9.854 10.367 0.1493 0.5070 0.8910 +57817TIP3 H283515 4.559 9.982 10.293 0.3469 0.3671 0.7350 +57818TIP3 OH283516 9.223 8.888 13.890 -0.5675 -0.2766 0.0727 +57818TIP3 H183517 9.255 8.856 13.806 -0.9549 -1.5860 0.4108 +57818TIP3 H283518 9.208 8.982 13.876 2.7213 0.3089 -0.3182 +57819TIP3 OH283519 11.227 0.634 14.420 0.2134 0.4441 -0.0489 +57819TIP3 H183520 11.165 0.692 14.464 0.3470 0.1416 0.5514 +57819TIP3 H283521 11.291 0.611 14.487 -0.4370 -1.2491 0.0493 +57820TIP3 OH283522 11.460 1.313 11.886 0.2505 0.2610 0.1762 +57820TIP3 H183523 11.497 1.336 11.971 -1.4096 -1.5165 1.4723 +57820TIP3 H283524 11.519 1.353 11.823 2.1933 0.7067 2.1361 +57821TIP3 OH283525 4.379 2.681 12.654 -0.1249 -0.1632 -0.1047 +57821TIP3 H183526 4.286 2.681 12.678 -0.5468 -1.8748 -1.5435 +57821TIP3 H283527 4.379 2.700 12.560 1.0546 0.4667 0.0080 +57822TIP3 OH283528 11.035 2.320 8.361 -0.3196 0.3996 -0.4093 +57822TIP3 H183529 10.995 2.255 8.419 -1.1023 -0.3909 -1.7798 +57822TIP3 H283530 11.110 2.274 8.323 -0.3577 0.5990 -0.7241 +57823TIP3 OH283531 2.966 7.630 11.019 0.3939 -0.2622 -0.1166 +57823TIP3 H183532 2.953 7.543 11.057 -0.9476 -0.7183 -1.5093 +57823TIP3 H283533 2.947 7.618 10.926 1.9409 1.1568 -0.6614 +57824TIP3 OH283534 11.453 7.968 8.222 -0.3968 0.0319 0.6080 +57824TIP3 H183535 11.377 7.959 8.280 0.5908 1.5047 2.2439 +57824TIP3 H283536 11.417 7.962 8.134 -1.9819 -2.1783 1.3121 +57825TIP3 OH283537 1.211 0.789 11.520 -0.6029 0.4468 0.3966 +57825TIP3 H183538 1.203 0.731 11.596 -1.1500 1.3205 1.0238 +57825TIP3 H283539 1.192 0.876 11.554 0.2839 1.0254 -0.5100 +57826TIP3 OH283540 10.513 10.668 10.642 0.6444 0.6746 0.8215 +57826TIP3 H183541 10.488 10.642 10.731 -0.6159 0.3553 0.3987 +57826TIP3 H283542 10.527 10.762 10.647 -0.0648 0.7680 1.2370 +57827TIP3 OH283543 1.693 2.633 9.132 -0.0465 0.3772 0.7335 +57827TIP3 H183544 1.614 2.687 9.139 -1.1693 -1.0307 -0.5054 +57827TIP3 H283545 1.692 2.598 9.043 2.1005 0.4608 0.6142 +57828TIP3 OH283546 8.117 1.464 11.903 -0.1104 0.7254 -0.3227 +57828TIP3 H183547 8.046 1.416 11.946 0.9375 1.1448 2.0132 +57828TIP3 H283548 8.072 1.526 11.846 -1.6796 1.0837 1.2054 +57829TIP3 OH283549 3.432 4.683 14.590 -0.2619 0.2713 -0.4055 +57829TIP3 H183550 3.448 4.777 14.582 -0.1374 0.2367 -0.5583 +57829TIP3 H283551 3.492 4.654 14.658 1.0402 -0.0339 -1.6410 +57830TIP3 OH283552 11.040 9.345 10.206 -0.4927 0.0342 0.0066 +57830TIP3 H183553 11.062 9.405 10.135 -0.2430 0.6413 0.5873 +57830TIP3 H283554 11.101 9.368 10.276 -0.3919 -0.8995 0.2371 +57831TIP3 OH283555 8.314 0.206 11.938 -0.3151 -0.1970 0.4879 +57831TIP3 H183556 8.323 0.111 11.947 0.6636 -0.1721 -0.0767 +57831TIP3 H283557 8.228 0.218 11.898 -0.1333 -0.9023 -0.1463 +57832TIP3 OH283558 4.083 1.186 13.444 0.9324 -0.4900 -0.0775 +57832TIP3 H183559 4.161 1.187 13.499 0.5364 -2.4084 0.6235 +57832TIP3 H283560 4.010 1.181 13.506 0.3256 0.0263 -0.7376 +57833TIP3 OH283561 8.473 11.525 8.905 -0.2755 -0.3691 -0.1135 +57833TIP3 H183562 8.511 11.448 8.946 -0.2825 -0.2392 0.1398 +57833TIP3 H283563 8.378 11.511 8.910 -0.3085 0.0804 0.7783 +57834TIP3 OH283564 5.938 5.741 13.114 -0.8592 0.2027 -0.6563 +57834TIP3 H183565 5.994 5.688 13.056 -1.3942 -1.3469 0.2052 +57834TIP3 H283566 5.882 5.678 13.158 0.5967 1.0938 2.7941 +57835TIP3 OH283567 6.226 6.833 7.927 -0.2542 0.1944 0.5919 +57835TIP3 H183568 6.146 6.811 7.879 0.1789 1.7763 -0.9931 +57835TIP3 H283569 6.195 6.875 8.007 -1.0333 0.3535 0.2215 +57836TIP3 OH283570 2.087 11.478 14.198 0.3003 -0.1294 0.1792 +57836TIP3 H183571 2.069 11.568 14.224 -1.2550 -0.6771 1.1706 +57836TIP3 H283572 2.040 11.425 14.262 -0.3229 -1.6381 -1.4510 +57837TIP3 OH283573 6.692 0.241 10.560 0.3513 -0.1168 -0.0491 +57837TIP3 H183574 6.669 0.302 10.630 -0.7528 0.0267 -0.5102 +57837TIP3 H283575 6.769 0.195 10.592 -0.0382 0.0580 1.1816 +57838TIP3 OH283576 5.865 5.148 11.862 -0.0671 -0.0494 -0.2324 +57838TIP3 H183577 5.922 5.148 11.940 -1.2666 0.9928 0.6768 +57838TIP3 H283578 5.859 5.056 11.838 -0.0131 -0.4574 1.1807 +57839TIP3 OH283579 0.655 8.182 12.107 -0.1393 -0.0732 -0.4607 +57839TIP3 H183580 0.605 8.228 12.039 -0.0053 -2.0097 -1.9334 +57839TIP3 H283581 0.669 8.094 12.073 1.4412 -0.6127 1.3484 +57840TIP3 OH283582 6.383 6.943 8.786 0.2094 0.4446 -0.1962 +57840TIP3 H183583 6.369 6.999 8.709 -0.6964 1.2712 0.5554 +57840TIP3 H283584 6.310 6.882 8.784 -0.2286 0.9406 0.4100 +57841TIP3 OH283585 1.792 7.124 14.573 -0.2406 0.3341 -0.5526 +57841TIP3 H183586 1.797 7.218 14.593 -0.1996 -0.2799 2.8139 +57841TIP3 H283587 1.877 7.089 14.599 -1.0480 -0.9646 0.4660 +57842TIP3 OH283588 8.731 7.574 10.631 0.3228 -0.3121 0.0792 +57842TIP3 H183589 8.700 7.518 10.702 0.5739 -1.4095 -0.6593 +57842TIP3 H283590 8.771 7.514 10.568 2.2109 0.8521 0.0832 +57843TIP3 OH283591 6.539 1.636 12.570 0.2241 0.1225 -0.2776 +57843TIP3 H183592 6.472 1.687 12.615 -1.5355 0.6969 -3.2646 +57843TIP3 H283593 6.512 1.545 12.581 0.8315 0.1014 1.2465 +57844TIP3 OH283594 11.350 5.191 9.764 0.3844 0.5684 -0.3508 +57844TIP3 H183595 11.420 5.146 9.812 0.0783 1.1987 0.7214 +57844TIP3 H283596 11.396 5.244 9.699 0.8336 0.0285 -0.4810 +57845TIP3 OH283597 3.963 11.384 11.111 -0.3408 -0.8918 -0.4071 +57845TIP3 H183598 3.900 11.312 11.106 -1.2096 -0.3038 1.4313 +57845TIP3 H283599 4.009 11.371 11.194 -0.7015 0.8042 0.0870 +57846TIP3 OH283600 9.158 1.423 14.179 -1.2928 -0.3264 0.1495 +57846TIP3 H183601 9.230 1.412 14.241 -0.1787 0.7420 -0.9087 +57846TIP3 H283602 9.107 1.496 14.214 -0.2159 0.7992 -0.5669 +57847TIP3 OH283603 8.328 6.599 8.997 -0.1016 0.7339 -0.6083 +57847TIP3 H183604 8.423 6.590 8.998 -0.0469 0.5421 -2.7030 +57847TIP3 H283605 8.312 6.668 8.933 -1.3304 2.1355 1.1219 +57848TIP3 OH283606 9.276 3.872 10.233 -0.3462 0.5356 0.1575 +57848TIP3 H183607 9.224 3.841 10.307 -1.3378 0.7770 -0.4179 +57848TIP3 H283608 9.213 3.882 10.162 0.2710 1.9740 -0.2304 +57849TIP3 OH283609 11.282 2.109 10.900 0.2591 0.3641 -0.0837 +57849TIP3 H183610 11.315 2.073 10.982 0.2224 1.5033 0.4529 +57849TIP3 H283611 11.325 2.194 10.893 -0.4247 0.6578 -0.8020 +57850TIP3 OH283612 1.726 8.692 10.517 0.3700 0.2387 0.4759 +57850TIP3 H183613 1.778 8.713 10.439 -0.7782 -0.2134 -0.4309 +57850TIP3 H283614 1.773 8.618 10.557 0.6659 0.1192 -0.0826 +57851TIP3 OH283615 5.694 3.207 12.343 0.3482 -0.5564 -0.2720 +57851TIP3 H183616 5.670 3.247 12.259 -0.7369 -0.4446 0.0758 +57851TIP3 H283617 5.749 3.133 12.319 2.2211 0.9793 -0.9481 +57852TIP3 OH283618 7.432 11.552 14.269 0.7191 0.5386 -0.0921 +57852TIP3 H183619 7.384 11.508 14.199 0.0519 2.6285 -1.0582 +57852TIP3 H283620 7.524 11.544 14.244 0.5805 0.0380 -0.4503 +57853TIP3 OH283621 4.671 9.112 12.115 -0.2773 -0.5969 0.2235 +57853TIP3 H183622 4.598 9.109 12.052 -0.8331 -1.5103 0.9013 +57853TIP3 H283623 4.670 9.203 12.147 -0.0613 -0.1477 -0.9795 +57854TIP3 OH283624 4.665 1.401 9.846 0.7881 0.4631 0.5919 +57854TIP3 H183625 4.736 1.439 9.795 3.3895 -2.4788 1.7453 +57854TIP3 H283626 4.644 1.319 9.800 1.1428 -0.7710 2.5343 +57855TIP3 OH283627 7.135 10.757 15.264 0.4298 -0.5437 0.2937 +57855TIP3 H183628 7.046 10.789 15.248 0.3324 -0.2435 1.3789 +57855TIP3 H283629 7.183 10.833 15.295 0.9492 -0.8135 0.1720 +57856TIP3 OH283630 5.949 10.648 10.018 -0.1005 -0.9673 -0.0498 +57856TIP3 H183631 5.948 10.718 9.953 -1.2419 -1.5678 -0.7301 +57856TIP3 H283632 5.922 10.690 10.100 0.5101 -0.3674 -0.1560 +57857TIP3 OH283633 5.298 9.259 13.419 -0.2297 -0.3504 -0.7659 +57857TIP3 H183634 5.244 9.195 13.372 -0.0210 -0.7345 -0.4873 +57857TIP3 H283635 5.250 9.276 13.500 0.5166 -1.4036 -0.0851 +57858TIP3 OH283636 10.807 8.627 7.056 -0.3338 0.4428 0.5003 +57858TIP3 H183637 10.763 8.691 6.999 -0.0620 0.5723 0.4327 +57858TIP3 H283638 10.738 8.592 7.111 -0.4226 1.0563 0.7821 +57859TIP3 OH283639 9.499 6.846 10.273 0.0668 0.3864 -0.2246 +57859TIP3 H183640 9.522 6.930 10.312 1.0284 -0.7119 1.7025 +57859TIP3 H283641 9.411 6.827 10.305 0.0032 0.4606 -0.3527 +57860TIP3 OH283642 6.417 8.425 13.238 0.2530 -0.0151 0.0982 +57860TIP3 H183643 6.403 8.487 13.166 -1.8191 1.6205 1.7732 +57860TIP3 H283644 6.373 8.345 13.209 -0.8831 0.7373 -0.3362 +57861TIP3 OH283645 5.579 9.219 12.054 -0.1741 -0.2042 0.1925 +57861TIP3 H183646 5.551 9.251 11.969 -2.8654 1.3419 1.5082 +57861TIP3 H283647 5.672 9.242 12.059 0.1683 -0.7430 -2.4322 +57862TIP3 OH283648 7.704 6.238 12.751 0.1763 -0.1606 0.0829 +57862TIP3 H183649 7.746 6.316 12.786 1.4104 0.2517 -2.1173 +57862TIP3 H283650 7.611 6.262 12.743 0.5100 1.0596 -0.4294 +57863TIP3 OH283651 10.968 7.584 8.452 0.2367 0.0238 0.4743 +57863TIP3 H183652 10.895 7.523 8.460 1.3913 -1.1655 3.6993 +57863TIP3 H283653 10.930 7.670 8.470 -0.6920 -0.3246 0.2162 +57864TIP3 OH283654 1.923 6.768 12.129 -0.0640 -0.1511 0.2786 +57864TIP3 H183655 1.901 6.861 12.141 -0.3463 -0.4609 2.4209 +57864TIP3 H283656 1.981 6.747 12.202 0.9018 -1.4128 -0.8125 +57865TIP3 OH283657 4.150 10.080 8.065 0.5133 -0.0577 0.3507 +57865TIP3 H183658 4.088 10.084 7.992 0.2837 -2.2694 0.3562 +57865TIP3 H283659 4.168 10.172 8.087 -1.1528 0.6346 -0.9929 +57866TIP3 OH283660 9.378 5.960 14.686 0.0417 -0.1094 -0.3201 +57866TIP3 H183661 9.411 6.010 14.761 0.1856 1.0408 -1.1189 +57866TIP3 H283662 9.455 5.945 14.632 0.3474 -2.7656 0.7063 +57867TIP3 OH283663 11.062 8.238 8.131 -0.3106 0.0905 -0.2391 +57867TIP3 H183664 11.133 8.236 8.195 0.6971 1.9063 -1.2277 +57867TIP3 H283665 11.106 8.243 8.046 -1.6334 -0.8876 -1.0239 +57868TIP3 OH283666 5.133 2.168 8.030 -0.7947 -0.1328 -0.2195 +57868TIP3 H183667 5.190 2.183 7.955 -0.6389 1.0479 0.1044 +57868TIP3 H283668 5.103 2.078 8.020 -0.2520 -0.2114 -1.3326 +57869TIP3 OH283669 10.829 9.592 9.177 -0.1451 0.5598 -0.3875 +57869TIP3 H183670 10.802 9.597 9.268 -2.1425 2.2912 -1.0181 +57869TIP3 H283671 10.800 9.674 9.138 -0.1573 -0.5135 -2.8066 +57870TIP3 OH283672 6.198 8.535 13.025 -0.1573 -0.0899 0.3706 +57870TIP3 H183673 6.132 8.468 13.010 -0.7455 0.5737 -0.0803 +57870TIP3 H283674 6.248 8.538 12.944 0.5130 -0.6647 0.7476 +57871TIP3 OH283675 2.993 1.527 8.781 0.1684 0.3586 -0.1688 +57871TIP3 H183676 2.935 1.520 8.857 -1.5970 -3.2209 -1.6156 +57871TIP3 H283677 3.050 1.451 8.787 1.1671 0.9617 -1.5485 +57872TIP3 OH283678 11.143 9.214 11.539 0.1966 -0.1004 -0.3099 +57872TIP3 H183679 11.053 9.246 11.528 1.2117 3.0623 -0.2227 +57872TIP3 H283680 11.161 9.223 11.633 0.2817 -1.9013 -0.1051 +57873TIP3 OH283681 6.438 1.492 11.085 0.5937 -0.0129 0.7680 +57873TIP3 H183682 6.529 1.468 11.102 0.2335 -0.9026 1.4928 +57873TIP3 H283683 6.397 1.412 11.054 0.2564 0.6069 -0.4569 +57874TIP3 OH283684 0.926 2.909 14.045 0.0686 -0.1671 -0.3489 +57874TIP3 H183685 1.013 2.924 14.083 -1.0251 -0.2764 2.3795 +57874TIP3 H283686 0.933 2.823 14.003 1.4363 0.1154 -0.7616 +57875TIP3 OH283687 8.797 5.807 10.706 -0.4117 0.0721 -0.1014 +57875TIP3 H183688 8.813 5.716 10.733 0.5817 0.2944 0.0884 +57875TIP3 H283689 8.839 5.860 10.774 0.3210 0.6579 -0.9892 +57876TIP3 OH283690 10.422 8.556 10.238 -0.2127 -0.3447 0.7151 +57876TIP3 H183691 10.509 8.568 10.276 -1.1877 2.0274 2.4774 +57876TIP3 H283692 10.385 8.645 10.236 -2.6094 -1.2848 0.1028 +57877TIP3 OH283693 0.689 1.055 9.779 -0.7108 0.2947 -0.1375 +57877TIP3 H183694 0.713 1.110 9.855 1.1305 0.4310 -0.7672 +57877TIP3 H283695 0.630 1.110 9.728 -1.1164 0.6071 0.6352 +57878TIP3 OH283696 10.189 3.121 14.449 -0.4332 -0.0145 -0.3744 +57878TIP3 H183697 10.281 3.147 14.454 -0.3315 -0.4384 3.3854 +57878TIP3 H283698 10.192 3.027 14.428 0.2183 -0.4800 1.5471 +57879TIP3 OH283699 9.098 8.802 9.218 0.5116 0.6852 0.3997 +57879TIP3 H183700 9.163 8.837 9.279 0.0399 1.2961 0.5639 +57879TIP3 H283701 9.069 8.877 9.167 1.2439 0.1057 -0.9341 +57880TIP3 OH283702 6.697 1.700 8.127 0.1818 0.0861 0.3104 +57880TIP3 H183703 6.654 1.785 8.120 -1.8024 -0.5086 3.3630 +57880TIP3 H283704 6.644 1.642 8.072 0.3010 0.3954 -0.1352 +57881TIP3 OH283705 5.168 7.520 8.911 -0.3329 -0.4301 0.5085 +57881TIP3 H183706 5.255 7.554 8.890 -0.7155 0.5316 0.4284 +57881TIP3 H283707 5.163 7.525 9.007 -0.1754 -0.8111 0.5379 +57882TIP3 OH283708 10.222 11.036 13.067 0.0680 0.2532 -0.2760 +57882TIP3 H183709 10.289 10.971 13.091 -0.7376 -0.4233 0.1905 +57882TIP3 H283710 10.227 11.042 12.971 -1.2789 -2.1253 -0.5655 +57883TIP3 OH283711 9.263 0.903 14.664 0.2103 0.1694 -0.3069 +57883TIP3 H183712 9.270 0.839 14.736 1.6326 0.7221 0.0880 +57883TIP3 H283713 9.192 0.869 14.609 0.6501 -1.5409 0.1003 +57884TIP3 OH283714 10.386 8.807 11.530 0.0802 0.3822 -0.2735 +57884TIP3 H183715 10.364 8.725 11.487 1.4611 0.6159 -1.4759 +57884TIP3 H283716 10.328 8.872 11.490 -0.9564 0.0531 0.6232 +57885TIP3 OH283717 9.335 9.323 8.465 0.1951 -0.4681 0.2072 +57885TIP3 H183718 9.243 9.298 8.474 -0.1225 0.5281 -0.1283 +57885TIP3 H283719 9.351 9.382 8.538 0.0512 0.7696 -0.7346 +57886TIP3 OH283720 5.767 1.448 12.612 0.1643 -0.0158 -0.7463 +57886TIP3 H183721 5.831 1.511 12.578 0.2623 -0.6347 -1.7298 +57886TIP3 H283722 5.722 1.496 12.681 1.8741 0.3521 0.1901 +57887TIP3 OH283723 9.587 1.787 9.474 -0.5543 0.3326 -0.1941 +57887TIP3 H183724 9.498 1.751 9.464 -0.7763 0.8443 -0.0816 +57887TIP3 H283725 9.574 1.872 9.515 -0.0419 0.6181 -0.6139 +57888TIP3 OH283726 9.115 4.632 8.139 0.1833 0.5237 0.1737 +57888TIP3 H183727 9.134 4.549 8.096 -0.9971 0.8299 -0.9911 +57888TIP3 H283728 9.200 4.675 8.148 0.6184 -0.1658 -0.5654 +57889TIP3 OH283729 8.012 2.850 14.024 -0.4080 -0.2019 -0.6265 +57889TIP3 H183730 8.106 2.836 14.025 -0.3579 0.1259 -0.7238 +57889TIP3 H283731 7.981 2.807 14.104 -0.1396 -0.0403 -0.4347 +57890TIP3 OH283732 9.315 8.267 11.413 -0.0830 0.0658 -0.4549 +57890TIP3 H183733 9.392 8.213 11.393 0.5282 0.5243 0.5651 +57890TIP3 H283734 9.335 8.305 11.498 -0.9570 1.1074 -0.7048 +57891TIP3 OH283735 9.948 4.975 12.323 0.9475 0.5421 0.6352 +57891TIP3 H183736 9.869 4.983 12.376 0.3431 0.0909 -0.1737 +57891TIP3 H283737 9.998 5.054 12.343 0.6493 0.4744 1.7183 +57892TIP3 OH283738 9.043 2.843 9.375 0.0600 0.0171 0.4247 +57892TIP3 H183739 9.105 2.853 9.302 0.8931 1.2708 1.2667 +57892TIP3 H283740 9.096 2.812 9.448 -0.6506 -0.5884 0.7007 +57893TIP3 OH283741 5.897 1.615 10.745 0.2420 0.4740 0.2474 +57893TIP3 H183742 5.976 1.657 10.711 -0.6590 1.4622 -0.7080 +57893TIP3 H283743 5.844 1.688 10.778 0.4560 -0.3287 2.5261 +57894TIP3 OH283744 4.070 3.684 11.154 0.4066 -0.7857 -0.6604 +57894TIP3 H183745 4.075 3.697 11.060 -0.3475 -1.3149 -0.7917 +57894TIP3 H283746 4.064 3.772 11.191 -1.8553 -0.6083 -1.3041 +57895TIP3 OH283747 9.613 11.177 9.749 -0.0511 0.2564 0.4079 +57895TIP3 H183748 9.571 11.095 9.724 -0.0698 0.3020 0.2938 +57895TIP3 H283749 9.630 11.222 9.667 0.2874 0.2055 0.4486 +57896TIP3 OH283750 4.440 6.699 10.327 -0.0730 -0.4165 -0.1494 +57896TIP3 H183751 4.459 6.781 10.374 1.0465 0.3391 -1.8164 +57896TIP3 H283752 4.396 6.727 10.247 1.4170 -1.3037 -1.3276 +57897TIP3 OH283753 2.318 8.822 11.647 0.5680 -0.3537 0.0589 +57897TIP3 H183754 2.330 8.732 11.618 -1.2040 -1.1409 1.5791 +57897TIP3 H283755 2.406 8.859 11.648 1.5184 -2.5243 0.8085 +57898TIP3 OH283756 9.953 10.670 8.666 0.9054 -0.2380 -0.3242 +57898TIP3 H183757 10.026 10.722 8.633 0.0589 -0.1962 -2.2659 +57898TIP3 H283758 9.959 10.587 8.618 0.4884 -0.7817 0.5363 +57899TIP3 OH283759 0.164 8.158 9.776 0.3023 -0.1550 -0.2333 +57899TIP3 H183760 0.172 8.068 9.744 -0.3818 -0.0661 -0.6769 +57899TIP3 H283761 0.179 8.152 9.870 1.4080 -0.5598 -0.4215 +57900TIP3 OH283762 6.387 10.742 13.014 -0.1142 0.0814 -0.0049 +57900TIP3 H183763 6.299 10.758 13.048 -0.7148 -1.7849 -0.5657 +57900TIP3 H283764 6.436 10.708 13.089 -0.3077 -0.2885 -0.0432 +57901TIP3 OH283765 2.182 6.377 13.984 -0.6056 -0.5000 -0.5348 +57901TIP3 H183766 2.209 6.354 14.073 -0.9306 1.7463 0.1879 +57901TIP3 H283767 2.258 6.355 13.929 -0.2786 -1.5892 0.3226 +57902TIP3 OH283768 2.770 3.660 14.124 -0.1331 -0.3167 -0.0099 +57902TIP3 H183769 2.804 3.630 14.208 -0.3795 -2.4584 -0.6138 +57902TIP3 H283770 2.825 3.617 14.059 -0.6736 0.3899 -0.9588 +57903TIP3 OH283771 7.145 8.218 12.119 -0.3860 0.1631 0.1439 +57903TIP3 H183772 7.057 8.240 12.089 -1.6057 -1.0676 2.5381 +57903TIP3 H283773 7.188 8.182 12.041 -2.4984 -0.5489 -0.7681 +57904TIP3 OH283774 10.352 8.214 11.377 0.0758 -0.1286 0.6475 +57904TIP3 H183775 10.349 8.120 11.393 0.2649 0.0225 1.6042 +57904TIP3 H283776 10.335 8.254 11.462 1.5967 0.7112 0.5859 +57905TIP3 OH283777 6.819 1.025 8.822 -0.8342 -0.3724 -0.1335 +57905TIP3 H183778 6.738 0.975 8.833 0.7502 -3.5846 -1.7225 +57905TIP3 H283779 6.848 1.006 8.733 2.9096 -1.5061 1.1317 +57906TIP3 OH283780 6.035 9.800 10.287 0.6177 0.5297 -0.0641 +57906TIP3 H183781 5.957 9.847 10.315 0.7836 -0.6110 2.6376 +57906TIP3 H283782 6.004 9.712 10.264 1.0181 0.2005 0.6131 +57907TIP3 OH283783 10.088 1.742 10.014 0.5554 0.0081 0.6532 +57907TIP3 H183784 10.028 1.669 10.007 1.5783 -0.7163 -1.5510 +57907TIP3 H283785 10.097 1.758 10.108 -1.5112 -1.1122 1.0914 +57908TIP3 OH283786 7.983 4.762 12.659 0.7476 -0.0371 0.7716 +57908TIP3 H183787 8.027 4.780 12.742 2.4783 0.2224 -0.1559 +57908TIP3 H283788 8.000 4.669 12.643 -0.1476 -0.2498 1.0084 +57909TIP3 OH283789 3.947 1.001 9.184 0.2968 0.4168 -0.0044 +57909TIP3 H183790 3.941 1.092 9.156 -3.2522 0.5258 0.5942 +57909TIP3 H283791 3.974 0.953 9.106 1.9346 1.8814 -0.4104 +57910TIP3 OH283792 11.236 8.705 8.700 0.0841 0.2618 0.2446 +57910TIP3 H183793 11.286 8.787 8.706 3.5603 -1.7373 1.0312 +57910TIP3 H283794 11.212 8.698 8.607 0.3390 1.7929 0.0377 +57911TIP3 OH283795 4.730 7.671 13.261 -0.4425 0.4987 0.0968 +57911TIP3 H183796 4.707 7.763 13.243 -0.4033 0.1984 -1.7015 +57911TIP3 H283797 4.819 7.662 13.227 -0.8094 -0.4264 -0.6742 +57912TIP3 OH283798 4.610 4.758 10.264 -0.1731 -0.2274 -0.4202 +57912TIP3 H183799 4.651 4.680 10.227 1.7334 0.2161 0.6367 +57912TIP3 H283800 4.589 4.734 10.354 0.6625 0.5533 -0.0080 +57913TIP3 OH283801 10.195 9.331 12.328 -0.3363 -0.2131 0.5793 +57913TIP3 H183802 10.213 9.237 12.326 1.9257 0.0866 -3.3502 +57913TIP3 H283803 10.281 9.372 12.339 -0.8564 1.3267 -0.5920 +57914TIP3 OH283804 0.917 7.799 8.628 0.1030 0.1781 -0.1698 +57914TIP3 H183805 0.994 7.777 8.576 -0.2709 -0.5812 -0.4099 +57914TIP3 H283806 0.868 7.717 8.635 -0.2996 0.4765 0.6317 +57915TIP3 OH283807 4.107 3.608 9.538 0.1452 -0.1128 0.1495 +57915TIP3 H183808 4.146 3.521 9.527 -0.8137 -0.5899 0.4238 +57915TIP3 H283809 4.048 3.618 9.464 -0.2508 0.0276 0.4789 +57916TIP3 OH283810 0.376 0.423 8.052 -0.0280 0.3963 0.1742 +57916TIP3 H183811 0.285 0.397 8.061 0.1571 -0.1113 0.5996 +57916TIP3 H283812 0.373 0.501 7.996 -0.6080 -0.3662 -0.8819 +57917TIP3 OH283813 1.090 6.567 11.415 -0.3262 0.4458 -0.3238 +57917TIP3 H183814 1.026 6.630 11.450 -0.9131 0.3977 -1.2639 +57917TIP3 H283815 1.037 6.506 11.364 0.3193 -0.4621 0.0777 +57918TIP3 OH283816 7.426 6.122 14.669 0.2704 0.5602 0.5195 +57918TIP3 H183817 7.391 6.073 14.744 0.4515 0.4357 0.5223 +57918TIP3 H283818 7.350 6.167 14.633 -0.1301 -0.5705 -0.1310 +57919TIP3 OH283819 2.324 8.820 12.361 0.0272 0.2789 0.4424 +57919TIP3 H183820 2.306 8.847 12.271 0.4353 1.2957 0.6514 +57919TIP3 H283821 2.254 8.860 12.412 -0.1135 -0.1670 0.6017 +57920TIP3 OH283822 9.822 2.743 12.065 0.1583 0.1726 0.7204 +57920TIP3 H183823 9.899 2.747 12.121 0.1343 0.4838 0.7323 +57920TIP3 H283824 9.857 2.748 11.976 0.0682 1.7388 0.7546 +57921TIP3 OH283825 5.417 4.435 8.884 0.4313 0.5041 -0.0229 +57921TIP3 H183826 5.349 4.494 8.919 -0.5778 0.9914 -2.5561 +57921TIP3 H283827 5.449 4.387 8.960 -0.2931 2.7381 1.8116 +57922TIP3 OH283828 2.674 7.375 11.950 -0.3775 -0.4051 -0.0405 +57922TIP3 H183829 2.770 7.367 11.947 -0.2971 0.0774 0.8797 +57922TIP3 H283830 2.643 7.319 11.879 0.4693 -2.8175 1.4068 +57923TIP3 OH283831 10.307 1.695 10.758 -0.2574 0.1045 0.2170 +57923TIP3 H183832 10.389 1.729 10.793 0.6166 -0.6193 -1.0357 +57923TIP3 H283833 10.243 1.764 10.775 0.6207 0.7293 1.1206 +57924TIP3 OH283834 3.340 6.956 8.905 0.2265 -0.1260 -0.4468 +57924TIP3 H183835 3.385 7.034 8.937 1.5750 -0.4815 -1.3588 +57924TIP3 H283836 3.253 6.987 8.878 0.1073 0.6934 0.8351 +57925TIP3 OH283837 1.785 2.244 9.515 0.0416 -0.0721 -0.1755 +57925TIP3 H183838 1.822 2.194 9.442 0.1640 -0.2589 0.0108 +57925TIP3 H283839 1.741 2.178 9.569 -0.4214 0.1240 -0.3064 +57926TIP3 OH283840 8.248 7.802 10.611 0.6449 0.0288 -0.0879 +57926TIP3 H183841 8.217 7.779 10.524 -0.6489 -3.0817 1.0358 +57926TIP3 H283842 8.341 7.783 10.609 0.2305 -2.2781 -0.2458 +57927TIP3 OH283843 10.255 7.699 9.839 0.1343 -0.0993 -0.4483 +57927TIP3 H183844 10.211 7.784 9.829 0.3701 -0.0676 -1.2761 +57927TIP3 H283845 10.243 7.655 9.755 -0.1195 -0.9592 0.0297 +57928TIP3 OH283846 4.246 6.583 13.475 -0.3654 -0.3827 0.4201 +57928TIP3 H183847 4.319 6.645 13.486 2.4910 -3.1404 -1.2315 +57928TIP3 H283848 4.241 6.538 13.559 0.0127 -0.3506 0.4626 +57929TIP3 OH283849 8.841 3.994 14.809 -0.9350 -0.0743 0.7022 +57929TIP3 H183850 8.856 3.963 14.719 -0.8144 0.2447 0.6133 +57929TIP3 H283851 8.830 3.913 14.860 -0.3663 -0.2721 0.5166 +57930TIP3 OH283852 0.920 9.537 6.921 -0.1188 -0.5442 1.0410 +57930TIP3 H183853 0.870 9.458 6.939 0.6931 -1.0507 1.0724 +57930TIP3 H283854 1.010 9.516 6.944 0.1565 0.3001 0.7982 +57931TIP3 OH283855 2.173 9.118 13.183 -0.0546 -0.2059 0.4293 +57931TIP3 H183856 2.245 9.180 13.173 0.1615 -0.4091 0.7052 +57931TIP3 H283857 2.208 9.035 13.152 0.0052 -0.4214 1.0643 +57932TIP3 OH283858 0.888 9.812 11.836 1.0793 -0.0357 -0.5756 +57932TIP3 H183859 0.926 9.867 11.768 1.1134 0.0944 -0.4504 +57932TIP3 H283860 0.886 9.724 11.797 0.0909 0.2309 -1.1573 +57933TIP3 OH283861 5.420 8.859 10.639 0.0983 -0.1775 0.0715 +57933TIP3 H183862 5.372 8.777 10.633 1.3472 -0.7986 -2.6017 +57933TIP3 H283863 5.488 8.842 10.705 -0.7895 -0.6247 0.8982 +57934TIP3 OH283864 0.358 8.634 12.622 0.5193 -0.5730 0.0070 +57934TIP3 H183865 0.293 8.635 12.552 -0.5270 -0.3637 0.9511 +57934TIP3 H283866 0.352 8.546 12.660 1.7448 -1.0000 -0.7517 +57935TIP3 OH283867 11.198 5.173 9.378 -0.0717 -0.0799 0.9460 +57935TIP3 H183868 11.270 5.117 9.348 0.0515 0.2180 0.6845 +57935TIP3 H283869 11.144 5.185 9.300 0.3681 0.8807 0.7785 +57936TIP3 OH283870 8.192 9.912 10.125 -0.0998 0.1616 -0.5302 +57936TIP3 H183871 8.102 9.882 10.112 -0.0742 0.4498 -1.3757 +57936TIP3 H283872 8.189 10.006 10.111 0.1666 0.3188 0.3779 +57937TIP3 OH283873 8.780 8.948 10.123 0.4385 -0.1279 0.3007 +57937TIP3 H183874 8.871 8.976 10.113 0.3199 0.3587 0.5872 +57937TIP3 H283875 8.748 8.997 10.199 0.1688 -0.8834 0.6890 +57938TIP3 OH283876 1.252 2.741 13.550 -0.3908 0.2108 0.3054 +57938TIP3 H183877 1.269 2.696 13.633 0.4958 -1.4123 -0.6954 +57938TIP3 H283878 1.327 2.799 13.540 -0.3106 0.1404 0.4754 +57939TIP3 OH283879 10.544 8.617 15.332 -0.1458 -0.4933 0.1133 +57939TIP3 H183880 10.537 8.544 15.271 0.9915 0.9396 -1.8388 +57939TIP3 H283881 10.483 8.683 15.298 0.6151 0.3896 0.4037 +57940TIP3 OH283882 0.408 6.322 13.770 0.3379 0.8630 0.5186 +57940TIP3 H183883 0.373 6.386 13.709 -1.0114 -0.3224 -0.0140 +57940TIP3 H283884 0.480 6.280 13.723 0.2081 0.9211 0.2666 +57941TIP3 OH283885 8.231 6.680 13.229 0.3996 0.1209 0.1503 +57941TIP3 H183886 8.251 6.723 13.311 -2.6173 -0.1868 1.1819 +57941TIP3 H283887 8.173 6.741 13.183 -1.3708 -1.4004 0.2257 +57942TIP3 OH283888 5.170 3.523 8.991 0.3288 -0.6263 -0.2522 +57942TIP3 H183889 5.082 3.492 8.969 -0.3678 1.2571 -0.2551 +57942TIP3 H283890 5.168 3.533 9.086 -0.3539 1.8737 -0.4781 +57943TIP3 OH283891 4.848 4.699 12.432 0.4499 0.8972 0.1990 +57943TIP3 H183892 4.859 4.729 12.342 -0.0611 -1.0898 -0.5889 +57943TIP3 H283893 4.857 4.603 12.427 0.0663 0.7034 2.1975 +57944TIP3 OH283894 1.733 6.410 14.125 0.3200 0.1711 0.3254 +57944TIP3 H183895 1.698 6.322 14.109 1.6230 -0.5272 1.1165 +57944TIP3 H283896 1.690 6.465 14.060 1.0284 -1.4267 -1.6167 +57945TIP3 OH283897 1.092 4.917 10.444 0.1385 -0.2230 0.4809 +57945TIP3 H183898 1.129 4.985 10.500 0.6037 0.8244 -1.0110 +57945TIP3 H283899 1.002 4.945 10.428 0.2605 -0.0543 0.0553 +57946TIP3 OH283900 2.165 5.834 8.887 -0.3094 0.1652 -0.1594 +57946TIP3 H183901 2.163 5.791 8.802 -1.1718 -0.4964 0.1864 +57946TIP3 H283902 2.204 5.920 8.869 0.0143 -0.1698 -1.1173 +57947TIP3 OH283903 7.761 8.391 14.361 0.1602 -0.2424 0.1510 +57947TIP3 H183904 7.711 8.470 14.339 -0.7271 -0.2803 1.8596 +57947TIP3 H283905 7.849 8.409 14.330 -0.3652 0.8107 -0.8053 +57948TIP3 OH283906 8.353 1.362 12.945 0.5170 0.0871 -0.7783 +57948TIP3 H183907 8.407 1.424 12.895 1.2563 -0.2281 -0.3744 +57948TIP3 H283908 8.377 1.276 12.911 -0.1160 -0.0257 -0.9560 +57949TIP3 OH283909 9.383 4.721 9.090 0.2057 -0.3706 -0.3489 +57949TIP3 H183910 9.446 4.760 9.029 0.5258 1.2418 0.9548 +57949TIP3 H283911 9.416 4.745 9.176 -1.8729 -0.0480 0.3888 +57950TIP3 OH283912 7.052 4.215 10.897 0.5957 0.3653 0.3998 +57950TIP3 H183913 6.991 4.142 10.901 1.1776 -0.0794 2.5395 +57950TIP3 H283914 7.088 4.213 10.809 0.8594 -2.1698 0.5141 +57951TIP3 OH283915 8.119 5.143 12.105 -0.1454 0.3306 0.6103 +57951TIP3 H183916 8.176 5.115 12.034 0.1198 0.6845 0.6808 +57951TIP3 H283917 8.035 5.102 12.086 -0.4180 1.3852 -0.5638 +57952TIP3 OH283918 1.425 6.622 12.178 -0.7361 -0.1827 -0.2389 +57952TIP3 H183919 1.428 6.623 12.082 -0.5065 0.8548 -0.2412 +57952TIP3 H283920 1.450 6.711 12.203 1.3618 -0.9908 0.8362 +57953TIP3 OH283921 5.732 11.018 9.768 -0.1150 0.3557 0.5807 +57953TIP3 H183922 5.647 10.979 9.749 0.8325 -3.2518 2.8169 +57953TIP3 H283923 5.715 11.077 9.841 -1.0095 1.6281 -0.5981 +57954TIP3 OH283924 3.955 10.106 13.649 -0.1384 -0.0912 -0.2390 +57954TIP3 H183925 4.040 10.130 13.686 -0.3615 -0.0430 0.2540 +57954TIP3 H283926 3.893 10.161 13.696 -0.5273 -0.7466 0.0301 +57955TIP3 OH283927 10.528 2.173 10.175 -0.1645 0.3592 -0.2756 +57955TIP3 H183928 10.495 2.137 10.258 2.3920 -0.4481 0.4690 +57955TIP3 H283929 10.561 2.096 10.128 -0.3363 0.9983 -1.4774 +57956TIP3 OH283930 0.104 10.362 13.030 0.1475 0.4867 -0.1546 +57956TIP3 H183931 0.112 10.331 13.120 2.6833 0.8247 -0.1985 +57956TIP3 H283932 0.030 10.313 12.994 -0.8204 0.2264 2.0314 +57957TIP3 OH283933 6.401 2.890 11.014 -0.5977 -0.1730 -0.0022 +57957TIP3 H183934 6.478 2.943 10.994 -0.8708 0.6639 1.0831 +57957TIP3 H283935 6.429 2.832 11.085 -0.9696 0.1694 0.4295 +57958TIP3 OH283936 9.024 9.259 14.354 0.3776 0.5905 0.1906 +57958TIP3 H183937 9.073 9.322 14.406 0.3592 0.0495 0.8787 +57958TIP3 H283938 9.056 9.174 14.384 -0.4783 0.2465 0.1441 +57959TIP3 OH283939 4.731 2.410 9.626 -0.2049 -0.0074 -0.4750 +57959TIP3 H183940 4.711 2.401 9.533 -0.1805 0.3079 -0.5130 +57959TIP3 H283941 4.649 2.390 9.671 0.6412 -4.1031 -0.3276 +57960TIP3 OH283942 3.133 11.161 13.399 -0.1430 -0.2417 0.4609 +57960TIP3 H183943 3.099 11.211 13.474 -0.6428 3.3887 -1.9385 +57960TIP3 H283944 3.226 11.184 13.395 0.0263 -0.9258 0.2962 +57961TIP3 OH283945 4.067 1.063 9.596 -1.0738 0.3937 -0.7248 +57961TIP3 H183946 4.044 1.135 9.654 -1.9389 -0.7929 0.4526 +57961TIP3 H283947 4.132 1.100 9.536 -0.1178 1.6504 1.0154 +57962TIP3 OH283948 1.576 8.294 13.134 0.2730 -0.3323 -0.1701 +57962TIP3 H183949 1.644 8.296 13.067 0.4452 1.6563 0.0010 +57962TIP3 H283950 1.533 8.380 13.128 0.1969 -0.1360 2.1235 +57963TIP3 OH283951 7.461 6.838 14.285 -0.4256 -0.7746 -0.2272 +57963TIP3 H183952 7.511 6.912 14.320 -0.6887 -0.1869 -1.0692 +57963TIP3 H283953 7.383 6.833 14.341 -0.6551 -0.0909 -0.4793 +57964TIP3 OH283954 9.555 0.873 9.454 -0.2819 -0.4358 0.1578 +57964TIP3 H183955 9.570 0.867 9.548 0.6284 0.0670 0.0661 +57964TIP3 H283956 9.482 0.934 9.445 -0.7904 -0.9839 0.5596 +57965TIP3 OH283957 6.396 9.170 13.132 -0.6722 -0.0869 -0.0724 +57965TIP3 H183958 6.444 9.218 13.200 0.5148 -1.4369 0.0856 +57965TIP3 H283959 6.313 9.147 13.172 -0.7589 0.7626 0.2600 +57966TIP3 OH283960 8.734 2.108 8.690 0.0250 0.0262 0.2899 +57966TIP3 H183961 8.810 2.075 8.642 -0.1214 1.4137 -0.9576 +57966TIP3 H283962 8.668 2.124 8.623 -1.4325 -1.2107 1.3594 +57967TIP3 OH283963 10.323 6.624 13.858 -0.5204 0.4536 0.1141 +57967TIP3 H183964 10.347 6.665 13.774 0.8716 -2.0662 -0.8377 +57967TIP3 H283965 10.305 6.533 13.836 0.7135 -0.5045 2.6500 +57968TIP3 OH283966 0.657 3.818 9.062 -0.0891 0.3255 0.1740 +57968TIP3 H183967 0.652 3.773 8.977 0.4318 -1.2544 0.9398 +57968TIP3 H283968 0.725 3.771 9.110 -0.3664 1.1980 1.4716 +57969TIP3 OH283969 3.510 8.482 14.681 -0.0846 0.1688 -0.0372 +57969TIP3 H183970 3.546 8.570 14.669 -0.4196 0.2251 -0.7298 +57969TIP3 H283971 3.419 8.497 14.708 0.1628 0.0295 0.8946 +57970TIP3 OH283972 4.740 7.454 11.894 0.0868 0.6436 0.2603 +57970TIP3 H183973 4.785 7.516 11.952 1.7963 0.4869 -0.8356 +57970TIP3 H283974 4.791 7.454 11.814 -1.1583 -0.5409 -0.5843 +57971TIP3 OH283975 10.278 4.019 9.237 -0.1420 -0.5260 -0.3757 +57971TIP3 H183976 10.210 4.054 9.295 0.4514 -2.2068 1.4432 +57971TIP3 H283977 10.267 4.068 9.155 0.5142 3.6941 1.8013 +57972TIP3 OH283978 2.276 0.758 10.978 -0.0810 0.2818 -0.8762 +57972TIP3 H183979 2.192 0.751 11.023 -0.1679 2.1622 -0.6704 +57972TIP3 H283980 2.253 0.785 10.889 0.1348 -2.7019 -1.9588 +57973TIP3 OH283981 9.050 10.640 7.708 -0.1269 -0.7933 -0.0449 +57973TIP3 H183982 9.124 10.637 7.647 -0.2912 -0.3172 -0.2737 +57973TIP3 H283983 8.973 10.620 7.655 -0.3044 -0.1035 -0.0568 +57974TIP3 OH283984 1.381 2.222 9.310 0.1845 -0.3317 0.6247 +57974TIP3 H183985 1.446 2.280 9.270 1.4404 0.4109 3.4401 +57974TIP3 H283986 1.301 2.275 9.315 0.4382 0.0754 0.3947 +57975TIP3 OH283987 2.776 5.533 12.396 0.0663 -0.0160 0.2883 +57975TIP3 H183988 2.763 5.467 12.328 -0.3084 -0.9299 1.2239 +57975TIP3 H283989 2.788 5.615 12.348 -0.8142 -0.5353 -0.8580 +57976TIP3 OH283990 7.654 10.984 8.464 -0.2786 -0.0250 0.4924 +57976TIP3 H183991 7.730 10.978 8.406 0.3960 2.5157 0.9877 +57976TIP3 H283992 7.624 10.894 8.475 2.1755 -1.0110 -0.3740 +57977TIP3 OH283993 9.097 10.290 9.331 -0.4089 -0.4481 0.1542 +57977TIP3 H183994 9.026 10.351 9.347 -0.6303 -0.3698 -1.0946 +57977TIP3 H283995 9.163 10.341 9.285 0.0919 -0.7488 0.5275 +57978TIP3 OH283996 8.306 0.874 13.415 -0.6046 -0.1881 0.3122 +57978TIP3 H183997 8.269 0.899 13.330 0.3941 0.4834 0.0459 +57978TIP3 H283998 8.236 0.826 13.459 -0.6444 -1.9340 -1.5064 +57979TIP3 OH283999 2.187 9.601 7.814 -0.4717 0.0884 0.3005 +57979TIP3 H184000 2.241 9.556 7.749 1.5569 1.5700 0.8274 +57979TIP3 H284001 2.174 9.536 7.883 0.8705 -0.2857 0.2368 +57980TIP3 OH284002 2.058 10.418 7.698 0.0086 0.1888 -0.1464 +57980TIP3 H184003 2.136 10.443 7.649 0.5954 -0.6027 0.3476 +57980TIP3 H284004 2.092 10.364 7.770 -1.1007 -1.2755 -0.6769 +57981TIP3 OH284005 9.784 0.621 10.368 -0.3486 0.6754 0.3676 +57981TIP3 H184006 9.762 0.667 10.448 0.5324 -2.3101 2.5191 +57981TIP3 H284007 9.860 0.568 10.391 -1.8890 -2.6606 -1.4227 +57982TIP3 OH284008 8.888 7.199 8.250 -0.3003 0.4187 0.0732 +57982TIP3 H184009 8.890 7.287 8.287 -0.0591 0.7229 -0.6472 +57982TIP3 H284010 8.941 7.205 8.171 -0.6283 -0.2723 -0.2050 +57983TIP3 OH284011 3.132 7.152 7.881 0.1003 -0.1554 -0.0249 +57983TIP3 H184012 3.210 7.098 7.875 -0.4715 -0.9024 -0.9499 +57983TIP3 H284013 3.117 7.163 7.975 1.0266 -0.4153 0.1587 +57984TIP3 OH284014 7.156 3.448 14.702 0.1566 0.6733 0.0842 +57984TIP3 H184015 7.089 3.473 14.638 -0.5151 -0.5538 0.2870 +57984TIP3 H284016 7.123 3.480 14.786 0.3659 1.0462 0.0264 +57985TIP3 OH284017 3.638 2.667 7.334 1.0665 -0.1648 0.2449 +57985TIP3 H184018 3.569 2.651 7.271 2.4204 1.2062 -1.6998 +57985TIP3 H284019 3.698 2.593 7.324 0.7481 -0.4947 0.7254 +57986TIP3 OH284020 8.776 8.339 7.378 0.7058 -0.2216 -0.4533 +57986TIP3 H184021 8.848 8.394 7.408 0.8210 -1.2075 1.1828 +57986TIP3 H284022 8.742 8.384 7.300 2.1973 0.9693 -0.4554 +57987TIP3 OH284023 3.356 6.210 13.486 -0.1848 -0.0409 -0.3613 +57987TIP3 H184024 3.449 6.209 13.462 -0.5846 0.1455 -2.0892 +57987TIP3 H284025 3.353 6.174 13.574 1.5026 -0.2712 -0.3682 +57988TIP3 OH284026 11.000 7.993 14.450 -0.2673 -0.8129 -0.3427 +57988TIP3 H184027 11.052 7.927 14.404 0.0187 -1.7842 1.2943 +57988TIP3 H284028 11.061 8.033 14.512 -0.5456 0.7423 -1.0325 +57989TIP3 OH284029 2.418 7.959 10.696 -0.0351 0.0402 -0.2900 +57989TIP3 H184030 2.500 7.932 10.737 -1.9430 -3.2450 1.8950 +57989TIP3 H284031 2.366 7.995 10.769 -1.0036 0.8254 -1.3325 +57990TIP3 OH284032 6.135 8.193 8.376 0.1964 0.2823 -0.0736 +57990TIP3 H184033 6.049 8.152 8.386 -1.0970 2.8915 0.2493 +57990TIP3 H284034 6.159 8.177 8.285 -1.1493 0.4261 -0.4698 +57991TIP3 OH284035 4.363 2.869 13.086 -0.0686 -0.3011 0.2281 +57991TIP3 H184036 4.393 2.861 12.995 -0.5939 -1.4617 0.1360 +57991TIP3 H284037 4.285 2.925 13.080 0.6871 0.7526 0.1537 +57992TIP3 OH284038 10.933 5.498 15.381 0.4753 0.7399 0.1990 +57992TIP3 H184039 10.916 5.535 15.467 0.4163 1.5899 -0.1688 +57992TIP3 H284040 10.853 5.450 15.360 1.5005 -1.8888 1.7926 +57993TIP3 OH284041 4.067 2.553 12.096 -0.5393 -0.1212 -0.2920 +57993TIP3 H184042 4.062 2.496 12.019 -3.0864 -0.6222 0.1789 +57993TIP3 H284043 4.028 2.636 12.066 0.5538 0.4624 -0.1536 +57994TIP3 OH284044 5.817 5.053 9.830 -0.1495 0.1173 0.3585 +57994TIP3 H184045 5.835 4.959 9.833 -2.1157 -0.3831 -1.2301 +57994TIP3 H284046 5.901 5.093 9.806 0.3984 -1.3850 -0.3690 +57995TIP3 OH284047 2.904 2.020 14.396 0.5226 0.0716 0.2910 +57995TIP3 H184048 2.821 1.973 14.396 -0.2561 1.3758 1.2561 +57995TIP3 H284049 2.959 1.971 14.457 0.4999 -0.8167 -0.3782 +57996TIP3 OH284050 5.317 3.726 14.289 0.2336 -0.1255 -0.2173 +57996TIP3 H184051 5.278 3.790 14.230 -0.9297 2.6208 3.2016 +57996TIP3 H284052 5.398 3.767 14.320 0.3045 -1.0069 0.8290 +57997TIP3 OH284053 8.189 10.397 15.217 0.1407 0.4701 0.6311 +57997TIP3 H184054 8.146 10.320 15.179 -1.3719 0.5420 2.1140 +57997TIP3 H284055 8.243 10.362 15.287 -0.5574 0.7202 1.3142 +57998TIP3 OH284056 1.084 11.249 12.771 -0.1961 -0.0677 0.0711 +57998TIP3 H184057 1.179 11.258 12.776 0.0766 -2.8809 2.0429 +57998TIP3 H284058 1.068 11.206 12.687 0.3771 -0.4968 0.1730 +57999TIP3 OH284059 4.863 2.828 10.478 -0.7038 0.2036 0.4027 +57999TIP3 H184060 4.799 2.869 10.419 -2.0311 -1.6459 0.4820 +57999TIP3 H284061 4.947 2.863 10.449 -1.5934 1.5640 -0.6963 +58000TIP3 OH284062 6.065 1.389 8.076 -0.0860 0.0453 0.4009 +58000TIP3 H184063 6.029 1.459 8.130 0.5615 0.2164 0.6240 +58000TIP3 H284064 6.014 1.391 7.996 0.9612 1.8450 -0.2648 +58001TIP3 OH284065 0.287 1.533 12.582 0.5078 0.6008 0.1135 +58001TIP3 H184066 0.251 1.450 12.551 -2.0330 1.4426 0.5857 +58001TIP3 H284067 0.365 1.547 12.528 -1.6788 0.2755 -3.4327 +58002TIP3 OH284068 0.175 1.503 13.782 -0.2980 -0.0976 -0.8174 +58002TIP3 H184069 0.262 1.466 13.766 0.2232 0.9448 -0.4714 +58002TIP3 H284070 0.155 1.479 13.872 -0.6902 -0.9506 -1.1233 +58003TIP3 OH284071 10.560 10.165 11.307 0.7528 0.3794 -0.0230 +58003TIP3 H184072 10.484 10.107 11.302 1.0081 0.1294 -1.1351 +58003TIP3 H284073 10.524 10.247 11.341 0.0062 0.2218 -0.4074 +58004TIP3 OH284074 4.026 4.713 11.625 -0.3362 -0.0784 -0.0594 +58004TIP3 H184075 3.946 4.742 11.581 0.5202 1.5201 -0.6163 +58004TIP3 H284076 4.017 4.747 11.714 -1.3779 -2.0496 0.6730 +58005TIP3 OH284077 8.700 10.163 9.176 0.0087 -0.0600 0.2910 +58005TIP3 H184078 8.645 10.104 9.124 -1.4704 -0.5086 2.2522 +58005TIP3 H284079 8.713 10.239 9.119 0.9658 -1.7127 -1.8383 +58006TIP3 OH284080 6.994 1.637 11.300 -0.6220 0.2534 -0.4214 +58006TIP3 H184081 7.023 1.692 11.374 -1.2473 -1.0847 0.8806 +58006TIP3 H284082 6.915 1.680 11.268 -1.2136 0.0515 0.7076 +58007TIP3 OH284083 6.023 2.892 11.478 -0.1343 -0.0395 -0.4787 +58007TIP3 H184084 5.955 2.959 11.469 -0.2189 -0.0529 0.0363 +58007TIP3 H284085 5.978 2.815 11.511 0.1038 -0.0894 -0.2611 +58008TIP3 OH284086 5.188 9.652 12.363 -0.9619 0.2216 0.6898 +58008TIP3 H184087 5.193 9.630 12.270 -0.2396 -2.8806 1.3493 +58008TIP3 H284088 5.096 9.673 12.378 -1.5370 -1.3635 -0.3594 +58009TIP3 OH284089 4.411 0.625 7.446 -0.3706 -0.1231 -0.2131 +58009TIP3 H184090 4.487 0.673 7.480 1.7805 -1.8220 -2.3396 +58009TIP3 H284091 4.384 0.673 7.368 -1.0587 0.0774 0.1389 +58010TIP3 OH284092 3.178 3.505 13.367 0.2677 -0.2834 -0.5167 +58010TIP3 H184093 3.098 3.453 13.373 0.3984 -0.4177 0.1877 +58010TIP3 H284094 3.242 3.456 13.420 0.3387 0.6799 0.3166 +58011TIP3 OH284095 2.100 6.955 10.014 -0.1376 0.0887 -0.3723 +58011TIP3 H184096 2.110 7.042 9.975 1.0881 -0.8920 -2.3900 +58011TIP3 H284097 2.147 6.896 9.955 -1.4045 -2.0541 0.6309 +58012TIP3 OH284098 10.101 9.326 14.078 -0.3615 0.0884 -0.4269 +58012TIP3 H184099 10.169 9.354 14.139 -2.2524 0.9532 1.3933 +58012TIP3 H284100 10.138 9.343 13.992 1.1370 2.0171 0.5196 +58013TIP3 OH284101 4.642 11.500 10.155 -0.2884 -0.1066 0.1909 +58013TIP3 H184102 4.619 11.503 10.248 1.4921 -2.0453 0.7431 +58013TIP3 H284103 4.690 11.582 10.139 -0.1867 0.0116 1.0868 +58014TIP3 OH284104 2.635 0.259 14.061 0.4376 0.2431 -0.1529 +58014TIP3 H184105 2.684 0.340 14.045 1.2043 -0.0900 0.4378 +58014TIP3 H284106 2.619 0.259 14.155 -0.0420 -0.0274 -0.2291 +58015TIP3 OH284107 10.184 5.275 13.339 0.5192 -0.0545 -0.3758 +58015TIP3 H184108 10.109 5.314 13.383 -0.0679 -0.5159 -0.9481 +58015TIP3 H284109 10.257 5.287 13.400 -0.2202 -0.4583 0.6089 +58016TIP3 OH284110 11.521 7.105 15.173 0.0643 -0.6983 0.4494 +58016TIP3 H184111 11.584 7.033 15.179 0.4463 -0.4852 -0.8142 +58016TIP3 H284112 11.549 7.168 15.240 0.8372 -0.8663 0.2869 +58017TIP3 OH284113 8.721 1.334 10.765 0.4714 0.5207 0.0269 +58017TIP3 H184114 8.724 1.305 10.856 0.4468 1.3777 0.3102 +58017TIP3 H284115 8.633 1.312 10.735 -0.2692 2.1436 0.8783 +58018TIP3 OH284116 3.878 6.507 13.745 -0.5583 -0.6474 0.0767 +58018TIP3 H184117 3.892 6.464 13.660 0.4464 0.6211 -0.4353 +58018TIP3 H284118 3.848 6.595 13.722 0.6836 0.0409 1.0004 +58019TIP3 OH284119 1.484 8.210 9.302 0.3484 0.1991 -0.4054 +58019TIP3 H184120 1.515 8.130 9.261 2.3106 1.6647 -2.0092 +58019TIP3 H284121 1.524 8.210 9.389 2.2548 0.4174 -1.2113 +58020TIP3 OH284122 4.828 7.092 9.448 -0.0906 -1.0492 -0.3390 +58020TIP3 H184123 4.794 7.121 9.533 0.7028 -2.0612 0.3542 +58020TIP3 H284124 4.753 7.098 9.389 -0.9671 -1.4319 0.7028 +58021TIP3 OH284125 8.278 7.842 14.140 0.1107 0.2836 0.0767 +58021TIP3 H184126 8.301 7.910 14.204 -0.5913 1.6320 -1.0598 +58021TIP3 H284127 8.191 7.866 14.109 0.3123 -0.5003 -1.1863 +58022TIP3 OH284128 4.418 10.099 9.720 -0.0074 -0.3657 -0.4979 +58022TIP3 H184129 4.483 10.036 9.751 -1.1163 -0.6286 1.5169 +58022TIP3 H284130 4.446 10.183 9.758 1.4453 0.4442 -3.1359 +58023TIP3 OH284131 3.270 8.467 10.957 0.4634 0.1522 0.0662 +58023TIP3 H184132 3.335 8.442 10.891 -1.4818 0.9415 -2.2865 +58023TIP3 H284133 3.264 8.391 11.015 2.1200 -0.6398 -0.7537 +58024TIP3 OH284134 7.250 6.934 11.517 0.4762 -0.0188 0.4823 +58024TIP3 H184135 7.308 6.885 11.459 0.0588 0.9625 -0.8328 +58024TIP3 H284136 7.282 6.916 11.605 0.5932 -2.2571 0.0290 +58025TIP3 OH284137 9.980 10.003 14.147 0.1607 -0.6234 0.0079 +58025TIP3 H184138 9.926 10.077 14.176 -0.0504 -0.5550 -0.5561 +58025TIP3 H284139 10.069 10.029 14.171 -0.0033 -0.5629 0.5853 +58026TIP3 OH284140 0.030 8.273 9.573 -0.6889 -0.6204 0.7097 +58026TIP3 H184141 0.056 8.226 9.652 -0.7811 -0.5985 0.7529 +58026TIP3 H284142 -0.058 8.305 9.591 0.1572 1.3667 1.4860 +58027TIP3 OH284143 9.992 0.983 8.631 0.3928 0.0944 0.5008 +58027TIP3 H184144 10.060 0.984 8.698 0.0551 0.6365 0.8408 +58027TIP3 H284145 9.919 1.030 8.670 -0.5451 -1.3005 0.5114 +58028TIP3 OH284146 5.025 4.628 11.957 -0.0664 0.0577 0.8516 +58028TIP3 H184147 5.084 4.689 11.913 -2.2797 0.1747 -2.2656 +58028TIP3 H284148 5.063 4.541 11.940 0.8743 0.2746 1.7246 +58029TIP3 OH284149 4.300 8.549 13.509 -0.2213 -0.4776 0.2928 +58029TIP3 H184150 4.309 8.457 13.534 0.3125 -0.7254 -0.7484 +58029TIP3 H284151 4.252 8.547 13.427 -0.4328 0.1944 0.3947 +58030TIP3 OH284152 5.328 9.206 11.276 0.0373 0.6161 -0.1271 +58030TIP3 H184153 5.375 9.171 11.200 0.4455 1.9114 -0.5064 +58030TIP3 H284154 5.382 9.184 11.351 -1.2146 -2.2164 0.0599 +58031TIP3 OH284155 11.470 4.142 14.535 0.4789 -0.3430 0.2261 +58031TIP3 H184156 11.432 4.058 14.562 -1.6226 0.2463 -0.6512 +58031TIP3 H284157 11.503 4.180 14.617 -0.8164 -0.9447 1.0699 +58032TIP3 OH284158 10.088 0.467 14.352 -0.0329 0.3018 0.2174 +58032TIP3 H184159 10.161 0.461 14.414 -0.5667 0.1293 0.8330 +58032TIP3 H284160 10.010 0.452 14.405 -0.8687 4.0965 0.3626 +58033TIP3 OH284161 6.238 10.345 7.928 0.3161 0.3307 0.1542 +58033TIP3 H184162 6.304 10.292 7.883 -0.2738 0.4059 -0.8362 +58033TIP3 H284163 6.276 10.433 7.930 0.7449 0.1342 0.6391 +58034TIP3 OH284164 7.796 9.371 11.591 -0.2411 0.2481 0.1779 +58034TIP3 H184165 7.812 9.409 11.504 -2.0157 3.1521 0.9902 +58034TIP3 H284166 7.873 9.394 11.642 -0.6842 1.6090 0.2679 +58035TIP3 OH284167 11.059 11.568 8.440 0.1382 0.3294 -0.1551 +58035TIP3 H184168 11.062 11.547 8.533 -1.4224 -0.7215 -0.3123 +58035TIP3 H284169 10.966 11.577 8.420 0.4757 1.0137 -1.5178 +58036TIP3 OH284170 10.046 8.495 13.702 0.0472 0.7401 -0.0131 +58036TIP3 H184171 10.103 8.420 13.720 0.0237 1.1566 1.9963 +58036TIP3 H284172 9.973 8.485 13.763 -0.6411 1.7007 -0.6504 +58037TIP3 OH284173 7.198 0.669 14.891 0.3826 -0.1692 -0.5575 +58037TIP3 H184174 7.154 0.699 14.970 -1.2320 -0.8440 -1.1572 +58037TIP3 H284175 7.220 0.577 14.908 0.9818 -0.0272 -0.5200 +58038TIP3 OH284176 11.376 7.564 12.500 0.0872 -0.5654 -0.3896 +58038TIP3 H184177 11.449 7.503 12.503 -1.7198 -2.8608 -0.3422 +58038TIP3 H284178 11.317 7.534 12.568 -1.6918 0.1429 -1.5423 +58039TIP3 OH284179 9.960 5.428 8.778 -0.7250 -0.2095 0.4918 +58039TIP3 H184180 10.040 5.461 8.738 -0.7052 -1.5891 -0.7203 +58039TIP3 H284181 9.924 5.368 8.712 -2.8408 0.4859 0.9311 +58040TIP3 OH284182 6.204 3.735 7.845 0.3920 0.6177 0.0728 +58040TIP3 H184183 6.225 3.660 7.900 0.6745 0.3317 -0.4173 +58040TIP3 H284184 6.289 3.765 7.813 0.1598 0.1882 -0.9749 +58041TIP3 OH284185 8.557 11.155 9.876 0.3625 -0.6488 0.3797 +58041TIP3 H184186 8.620 11.226 9.888 -0.5683 0.0993 0.9896 +58041TIP3 H284187 8.503 11.157 9.955 -0.3161 -1.3871 -0.0478 +58042TIP3 OH284188 1.462 6.388 9.425 -0.2053 0.0433 0.3663 +58042TIP3 H184189 1.503 6.302 9.437 -0.3961 -0.0899 0.0713 +58042TIP3 H284190 1.505 6.444 9.489 -0.6803 -0.4805 1.1714 +58043TIP3 OH284191 3.948 8.894 15.279 0.2193 0.0547 0.3933 +58043TIP3 H184192 3.856 8.919 15.290 -1.0801 -2.7463 -2.2789 +58043TIP3 H284193 3.984 8.959 15.219 -0.1194 0.9636 1.1605 +58044TIP3 OH284194 0.222 5.502 8.654 0.2629 -0.3462 0.2549 +58044TIP3 H184195 0.305 5.505 8.605 0.0974 -1.6575 -0.1610 +58044TIP3 H284196 0.168 5.440 8.605 -1.5043 1.4878 -0.2354 +58045TIP3 OH284197 8.798 9.560 12.795 -0.3718 0.1857 -0.1949 +58045TIP3 H184198 8.770 9.555 12.886 1.1329 0.5482 0.3184 +58045TIP3 H284199 8.757 9.485 12.753 -0.7959 -0.1943 0.8618 +58046TIP3 OH284200 10.004 9.811 7.669 0.1364 -0.2955 -0.1064 +58046TIP3 H184201 10.078 9.816 7.609 0.8451 -0.6544 0.7135 +58046TIP3 H284202 9.999 9.897 7.709 0.6990 -0.5311 0.4981 +58047TIP3 OH284203 9.297 3.496 10.929 -0.4578 -0.4845 -0.0565 +58047TIP3 H184204 9.299 3.535 10.842 -1.9608 -2.5221 -1.0946 +58047TIP3 H284205 9.233 3.548 10.978 0.6508 0.8842 -0.0284 +58048TIP3 OH284206 8.150 5.915 12.207 0.0628 -0.2655 -0.2170 +58048TIP3 H184207 8.083 5.889 12.270 1.7543 -0.4615 1.5976 +58048TIP3 H284208 8.211 5.968 12.258 2.0158 -1.2492 -1.4373 +58049TIP3 OH284209 8.803 3.370 11.522 0.0894 -0.5931 0.4283 +58049TIP3 H184210 8.732 3.378 11.458 -1.1675 -1.0785 1.6898 +58049TIP3 H284211 8.847 3.289 11.499 1.1875 0.4329 -1.2427 +58050TIP3 OH284212 5.758 11.081 7.784 0.2719 -0.2156 0.2616 +58050TIP3 H184213 5.712 11.130 7.716 2.3595 -0.6650 -1.5932 +58050TIP3 H284214 5.688 11.038 7.833 -1.3600 0.6355 -1.1819 +58051TIP3 OH284215 1.308 11.389 9.498 0.2831 0.9007 0.0104 +58051TIP3 H184216 1.274 11.477 9.481 0.4945 1.0647 0.4169 +58051TIP3 H284217 1.233 11.331 9.482 -0.0808 1.2267 0.4981 +58052TIP3 OH284218 1.753 2.411 12.639 -0.3657 -0.6219 -0.1124 +58052TIP3 H184219 1.840 2.413 12.601 -1.1392 -0.2155 -1.9894 +58052TIP3 H284220 1.732 2.318 12.648 -0.4096 -0.7600 -1.3911 +58053TIP3 OH284221 11.564 3.001 13.012 0.2541 -0.6319 0.1642 +58053TIP3 H184222 11.504 3.068 12.977 -0.6171 -2.1918 -1.4690 +58053TIP3 H284223 11.651 3.034 12.991 -0.0777 0.6831 0.7232 +58054TIP3 OH284224 6.732 6.508 9.166 -0.7979 0.1795 0.2382 +58054TIP3 H184225 6.804 6.476 9.113 -0.6507 0.2645 0.3862 +58054TIP3 H284226 6.689 6.429 9.198 -0.8316 0.1295 0.0667 +58055TIP3 OH284227 0.030 1.415 12.074 0.2792 0.2625 0.6843 +58055TIP3 H184228 0.095 1.485 12.069 2.6342 -1.5763 2.6898 +58055TIP3 H284229 -0.023 1.437 12.150 -1.1346 1.4203 -0.5672 +58056TIP3 OH284230 1.114 2.666 13.945 -0.3463 0.3757 0.3320 +58056TIP3 H184231 1.149 2.671 14.034 -1.6549 0.3333 0.8693 +58056TIP3 H284232 1.144 2.747 13.903 3.6889 -1.3623 -0.5456 +58057TIP3 OH284233 3.465 6.471 14.679 -0.1291 -0.2112 -0.0946 +58057TIP3 H184234 3.429 6.382 14.681 0.4646 -0.4692 -0.6041 +58057TIP3 H284235 3.540 6.467 14.739 1.0069 -0.5590 -1.4935 +58058TIP3 OH284236 3.142 2.329 13.635 0.2539 0.1781 0.0079 +58058TIP3 H184237 3.086 2.361 13.705 -1.8637 -2.8485 -0.1424 +58058TIP3 H284238 3.107 2.370 13.556 1.0835 1.6637 0.3741 +58059TIP3 OH284239 6.832 7.656 9.359 -0.0641 0.6405 0.3903 +58059TIP3 H184240 6.859 7.743 9.388 0.7699 0.1174 1.2491 +58059TIP3 H284241 6.885 7.596 9.411 -2.1669 -0.4473 1.4010 +58060TIP3 OH284242 6.007 8.330 12.979 -0.2945 0.4621 0.0788 +58060TIP3 H184243 6.011 8.330 12.883 -0.2847 -0.5745 0.0701 +58060TIP3 H284244 5.914 8.315 12.999 -0.6804 2.6845 0.2618 +58061TIP3 OH284245 6.941 3.336 10.566 -0.4899 0.1180 -0.0724 +58061TIP3 H184246 6.971 3.393 10.637 -0.3622 -0.5949 0.4542 +58061TIP3 H284247 7.020 3.295 10.533 -0.9171 -2.7664 2.1746 +58062TIP3 OH284248 10.994 7.477 13.260 0.0587 0.1598 0.2750 +58062TIP3 H184249 11.010 7.537 13.187 -0.1808 2.3984 1.9604 +58062TIP3 H284250 10.899 7.463 13.259 0.1591 -0.5202 -0.3430 +58063TIP3 OH284251 6.230 11.570 11.857 -0.0519 0.3728 0.2708 +58063TIP3 H184252 6.242 11.489 11.808 -1.4480 0.0316 0.4636 +58063TIP3 H284253 6.175 11.625 11.801 0.4746 1.0032 0.3559 +58064TIP3 OH284254 6.388 1.533 11.363 0.4403 -0.2984 0.2942 +58064TIP3 H184255 6.457 1.593 11.395 0.6577 0.3042 -1.2391 +58064TIP3 H284256 6.408 1.521 11.271 -0.5872 -1.4332 0.2052 +58065TIP3 OH284257 3.340 8.396 8.803 0.1497 0.2958 0.7297 +58065TIP3 H184258 3.353 8.434 8.889 3.1308 0.8091 0.1674 +58065TIP3 H284259 3.284 8.320 8.818 -0.4283 1.1013 2.8927 +58066TIP3 OH284260 10.845 1.338 11.818 -0.4788 -0.3702 -0.1739 +58066TIP3 H184261 10.794 1.327 11.738 0.3253 0.3400 -0.7930 +58066TIP3 H284262 10.936 1.332 11.790 -0.1964 -1.1478 0.8488 +58067TIP3 OH284263 7.151 5.415 13.894 0.2655 -0.3575 -0.0568 +58067TIP3 H184264 7.237 5.457 13.906 0.1769 -0.4420 0.9434 +58067TIP3 H284265 7.147 5.396 13.800 1.0385 0.2996 -0.2367 +58068TIP3 OH284266 2.841 5.090 9.301 -0.2549 -0.6136 -0.2046 +58068TIP3 H184267 2.763 5.133 9.265 -0.2495 0.5481 1.0605 +58068TIP3 H284268 2.820 5.077 9.394 0.1428 -2.5049 -0.3428 +58069TIP3 OH284269 3.823 9.416 12.680 -0.3836 -0.3829 -0.7016 +58069TIP3 H184270 3.822 9.340 12.738 0.4466 0.8707 1.0465 +58069TIP3 H284271 3.820 9.491 12.739 -3.6009 1.0303 -2.3942 +58070TIP3 OH284272 5.736 5.261 8.965 0.4175 0.3670 0.2988 +58070TIP3 H184273 5.790 5.189 8.997 -1.7805 -1.9006 -0.6977 +58070TIP3 H284274 5.742 5.254 8.869 0.8822 2.1296 0.1744 +58071TIP3 OH284275 9.819 10.916 8.592 -1.0084 -0.4569 -0.1817 +58071TIP3 H184276 9.833 10.887 8.502 -0.0748 0.3404 -0.3158 +58071TIP3 H284277 9.846 10.841 8.645 1.0541 -0.0321 -0.5316 +58072TIP3 OH284278 9.389 10.892 13.133 -0.0887 0.5044 0.1392 +58072TIP3 H184279 9.459 10.827 13.131 -0.4425 0.1244 -0.2452 +58072TIP3 H284280 9.404 10.942 13.213 1.1026 0.9792 -0.3612 +58073TIP3 OH284281 2.024 3.479 13.318 -0.0031 -0.0160 -0.4376 +58073TIP3 H184282 2.056 3.565 13.290 -0.0166 0.4663 0.9518 +58073TIP3 H284283 2.100 3.421 13.311 0.2546 0.3212 -0.4668 +58074TIP3 OH284284 0.621 4.946 13.085 -0.4583 0.3192 0.2587 +58074TIP3 H184285 0.704 4.991 13.098 -0.1617 0.1501 -0.9344 +58074TIP3 H284286 0.644 4.868 13.033 -0.6487 -2.2738 3.6601 +58075TIP3 OH284287 4.939 4.175 11.891 0.4434 -0.4285 0.3347 +58075TIP3 H184288 4.871 4.150 11.828 0.3913 -1.0822 0.6383 +58075TIP3 H284289 4.896 4.238 11.949 -0.0345 -1.1144 0.7513 +58076TIP3 OH284290 8.918 7.986 13.171 -0.1275 0.0443 0.3182 +58076TIP3 H184291 8.838 7.986 13.224 0.1600 0.5037 0.7559 +58076TIP3 H284292 8.958 7.901 13.188 -0.0768 0.1574 0.7779 +58077TIP3 OH284293 9.144 0.830 9.694 -0.1140 0.0584 -0.1768 +58077TIP3 H184294 9.064 0.854 9.741 1.0976 1.5873 1.2109 +58077TIP3 H284295 9.201 0.792 9.760 -0.1481 -2.4047 -1.4282 +58078TIP3 OH284296 6.530 6.317 13.994 -0.1914 -0.0906 0.1910 +58078TIP3 H184297 6.526 6.275 14.081 -1.3413 -0.1099 0.1362 +58078TIP3 H284298 6.606 6.276 13.952 0.0932 -0.4304 1.0120 +58079TIP3 OH284299 1.137 3.989 8.744 -0.2541 -0.1312 -0.1693 +58079TIP3 H184300 1.233 3.990 8.741 -0.1478 -2.7659 0.1969 +58079TIP3 H284301 1.115 3.928 8.814 -2.1202 -1.6489 -1.9110 +58080TIP3 OH284302 6.579 8.116 9.481 -0.0191 -0.1052 -0.3803 +58080TIP3 H184303 6.485 8.120 9.496 0.1613 -1.7677 1.7157 +58080TIP3 H284304 6.593 8.033 9.437 0.6150 -0.9143 1.2637 +58081TIP3 OH284305 4.875 10.557 12.729 0.2566 -0.3516 0.1057 +58081TIP3 H184306 4.934 10.482 12.719 0.3008 -0.1862 -1.1358 +58081TIP3 H284307 4.931 10.633 12.717 0.4186 -0.0369 2.4578 +58082TIP3 OH284308 7.904 11.485 13.483 -0.2426 0.2565 -0.2880 +58082TIP3 H184309 7.914 11.390 13.472 -0.6783 0.1674 0.0417 +58082TIP3 H284310 7.977 11.522 13.434 0.1552 -0.2627 -0.1104 +58083TIP3 OH284311 1.285 0.435 10.155 -0.0666 0.1492 -0.2250 +58083TIP3 H184312 1.279 0.466 10.065 -0.7038 -0.2025 -0.3052 +58083TIP3 H284313 1.196 0.440 10.189 0.5633 2.9882 1.3143 +58084TIP3 OH284314 10.583 9.979 9.541 -0.6784 0.5131 0.4065 +58084TIP3 H184315 10.592 10.067 9.504 2.0029 0.8030 1.5040 +58084TIP3 H284316 10.573 9.993 9.635 1.4742 -0.2996 0.8266 +58085TIP3 OH284317 2.937 3.902 14.344 -0.0605 0.2811 -0.3267 +58085TIP3 H184318 2.845 3.884 14.363 0.1628 0.0891 0.6610 +58085TIP3 H284319 2.944 3.896 14.249 -0.9967 -0.0435 -0.3842 +58086TIP3 OH284320 0.902 2.431 13.001 -0.0117 -0.6127 -0.4557 +58086TIP3 H184321 0.825 2.488 12.999 0.6534 0.3299 -0.2627 +58086TIP3 H284322 0.867 2.342 12.999 -1.1418 -0.2161 0.5737 +58087TIP3 OH284323 4.611 2.231 11.828 0.2089 0.7198 0.2673 +58087TIP3 H184324 4.596 2.307 11.885 0.7607 1.4428 -0.5265 +58087TIP3 H284325 4.706 2.227 11.817 0.1090 0.6503 -0.6595 +58088TIP3 OH284326 10.892 0.008 12.969 0.2875 -0.5521 -0.1391 +58088TIP3 H184327 10.880 0.039 12.879 1.0831 -1.0249 -0.4269 +58088TIP3 H284328 10.914 0.086 13.019 0.8901 -0.4327 -0.5775 +58089TIP3 OH284329 2.716 3.900 14.493 0.3499 -0.3347 -0.1519 +58089TIP3 H184330 2.778 3.845 14.542 2.0281 -0.1359 -1.9152 +58089TIP3 H284331 2.665 3.945 14.560 0.8239 -1.9417 1.3622 +58090TIP3 OH284332 6.277 10.551 13.837 -0.3263 0.3481 -0.4362 +58090TIP3 H184333 6.307 10.639 13.857 0.2357 -0.0655 0.6153 +58090TIP3 H284334 6.183 10.560 13.820 -0.4684 1.0057 0.6464 +58091TIP3 OH284335 5.556 5.724 9.991 0.4254 0.1223 0.2404 +58091TIP3 H184336 5.489 5.682 10.045 -0.9339 0.4643 -1.1097 +58091TIP3 H284337 5.624 5.657 9.981 -0.1318 -0.5620 0.9105 +58092TIP3 OH284338 9.627 5.775 9.052 -0.4613 -0.2443 0.5295 +58092TIP3 H184339 9.545 5.761 9.005 -0.5513 1.1099 0.2393 +58092TIP3 H284340 9.693 5.729 9.000 -1.1512 -2.2014 1.3002 +58093TIP3 OH284341 4.975 8.398 8.756 -0.3757 0.3926 0.1867 +58093TIP3 H184342 4.955 8.490 8.738 -0.0367 0.3012 -0.7045 +58093TIP3 H284343 5.063 8.385 8.722 -0.4912 -0.3083 0.1349 +58094TIP3 OH284344 1.082 7.111 11.988 -1.1900 -0.4548 -0.3331 +58094TIP3 H184345 1.044 7.062 11.915 -0.2883 -0.9652 -0.4800 +58094TIP3 H284346 1.107 7.044 12.052 -0.5432 -0.1429 -0.2476 +58095TIP3 OH284347 6.634 6.727 12.535 0.2211 -0.0542 0.4726 +58095TIP3 H184348 6.642 6.700 12.444 1.3394 2.1404 -0.1566 +58095TIP3 H284349 6.609 6.647 12.582 -0.2888 -1.2605 -1.7093 +58096TIP3 OH284350 9.248 6.099 13.598 -0.4388 0.5287 0.0511 +58096TIP3 H184351 9.282 6.084 13.510 0.1914 -0.0508 0.3830 +58096TIP3 H284352 9.280 6.187 13.620 0.2463 0.2788 0.0785 +58097TIP3 OH284353 11.513 11.061 15.042 0.3879 0.5884 0.2279 +58097TIP3 H184354 11.446 11.129 15.027 0.5471 0.4581 -1.2520 +58097TIP3 H284355 11.464 10.979 15.041 0.3910 0.5821 0.5440 +58098TIP3 OH284356 3.305 4.179 9.191 -0.1981 -0.7371 -0.2170 +58098TIP3 H184357 3.295 4.158 9.284 0.2258 -0.5594 -0.1258 +58098TIP3 H284358 3.341 4.268 9.191 -0.1689 -0.7479 -0.5510 +58099TIP3 OH284359 2.997 2.712 13.604 0.7076 0.1146 -0.2156 +58099TIP3 H184360 3.023 2.632 13.560 5.3971 0.5212 1.3159 +58099TIP3 H284361 2.978 2.774 13.532 2.5496 -0.7974 -1.5567 +58100TIP3 OH284362 5.910 9.659 11.237 -0.0037 -0.0900 0.2445 +58100TIP3 H184363 5.911 9.564 11.245 0.4767 -0.0539 0.7010 +58100TIP3 H284364 5.818 9.683 11.246 -0.2321 -0.5721 -0.7055 +58101TIP3 OH284365 0.512 9.235 11.036 0.0244 -0.0452 -0.3408 +58101TIP3 H184366 0.442 9.196 11.089 0.3803 0.2806 0.3841 +58101TIP3 H284367 0.495 9.329 11.039 1.0391 0.1407 0.6916 +58102TIP3 OH284368 2.190 1.721 12.476 -0.9118 -0.2877 -0.0346 +58102TIP3 H184369 2.284 1.715 12.460 -0.9575 0.3352 -0.5697 +58102TIP3 H284370 2.177 1.810 12.508 -1.4917 0.0927 -1.2699 +58103TIP3 OH284371 2.199 11.047 9.263 0.3995 0.6408 0.5738 +58103TIP3 H184372 2.229 10.971 9.313 0.8532 1.2921 1.3087 +58103TIP3 H284373 2.117 11.072 9.304 0.6289 1.0021 0.8192 +58104TIP3 OH284374 9.334 7.283 13.030 -0.1611 0.2832 0.6703 +58104TIP3 H184375 9.375 7.370 13.026 -2.1831 1.2639 0.2093 +58104TIP3 H284376 9.326 7.257 12.938 2.2173 -1.3450 0.8371 +58105TIP3 OH284377 2.457 2.082 9.719 0.1556 0.3001 0.3170 +58105TIP3 H184378 2.384 2.143 9.714 0.0346 0.3496 1.9826 +58105TIP3 H284379 2.452 2.031 9.638 -0.1037 2.0704 -0.8216 +58106TIP3 OH284380 1.580 2.541 12.471 0.4607 0.2257 0.3800 +58106TIP3 H184381 1.499 2.532 12.520 -0.8744 0.0401 -1.7376 +58106TIP3 H284382 1.643 2.486 12.517 -0.6011 0.3805 2.0700 +58107TIP3 OH284383 7.193 10.383 12.436 -0.5160 -0.0993 0.2399 +58107TIP3 H184384 7.115 10.370 12.491 0.1120 1.2493 1.4862 +58107TIP3 H284385 7.230 10.295 12.427 0.0167 -0.2266 2.9716 +58108TIP3 OH284386 8.234 10.080 12.915 0.3180 0.0986 0.8263 +58108TIP3 H184387 8.256 10.034 12.834 4.4138 -0.3099 1.9304 +58108TIP3 H284388 8.252 10.172 12.896 -0.4651 0.2428 0.7748 +58109TIP3 OH284389 10.411 8.080 13.705 0.2594 0.2351 -0.4718 +58109TIP3 H184390 10.496 8.040 13.686 -0.1585 -0.7076 -0.4048 +58109TIP3 H284391 10.348 8.008 13.698 -0.4345 0.7414 0.2995 +58110TIP3 OH284392 2.726 4.800 13.873 0.0509 -0.2456 -0.2190 +58110TIP3 H184393 2.637 4.787 13.905 0.3927 1.2175 1.4583 +58110TIP3 H284394 2.777 4.730 13.914 0.2553 0.8919 1.5549 +58111TIP3 OH284395 8.802 11.568 14.576 0.2330 -0.3282 -0.3191 +58111TIP3 H184396 8.889 11.586 14.610 -0.2519 1.0791 0.2250 +58111TIP3 H284397 8.743 11.583 14.650 -0.2488 -5.5584 0.7364 +58112TIP3 OH284398 0.969 11.189 12.545 0.0872 -0.0316 0.6011 +58112TIP3 H184399 0.897 11.127 12.558 -1.5432 1.7389 0.4222 +58112TIP3 H284400 1.004 11.168 12.459 0.2917 -1.3567 0.9792 +58113TIP3 OH284401 11.244 8.037 12.092 -0.4617 0.2784 -0.5960 +58113TIP3 H184402 11.215 8.098 12.025 -0.9874 0.6686 -0.0206 +58113TIP3 H284403 11.164 8.011 12.138 0.0489 1.2760 0.9363 +58114TIP3 OH284404 1.148 4.289 13.918 -0.4215 -0.1342 -0.0250 +58114TIP3 H184405 1.235 4.308 13.953 0.3038 1.0148 -2.3219 +58114TIP3 H284406 1.089 4.344 13.970 0.5288 0.9533 -0.0622 +58115TIP3 OH284407 3.986 1.913 8.335 0.5782 -0.7220 -0.4855 +58115TIP3 H184408 3.942 1.983 8.288 1.6473 0.4717 0.2380 +58115TIP3 H284409 3.990 1.944 8.426 0.6695 -1.9200 -0.0621 +58116TIP3 OH284410 3.956 6.709 15.616 -0.5630 0.0731 0.2825 +58116TIP3 H184411 3.990 6.765 15.546 -2.1937 -1.1238 -1.5797 +58116TIP3 H284412 4.021 6.640 15.626 0.9824 1.6475 1.9182 +58117TIP3 OH284413 5.470 8.437 7.802 0.6774 -0.2124 0.0964 +58117TIP3 H184414 5.514 8.512 7.843 -0.3857 -0.1999 1.2362 +58117TIP3 H284415 5.381 8.439 7.836 0.7275 -2.2201 0.4246 +58118TIP3 OH284416 1.873 10.200 8.293 0.3741 0.5032 -0.2091 +58118TIP3 H184417 1.938 10.189 8.361 3.3290 0.3431 -2.8359 +58118TIP3 H284418 1.857 10.294 8.289 -1.5857 0.3618 2.0599 +58119TIP3 OH284419 2.124 8.578 13.468 -0.5705 0.1041 0.2254 +58119TIP3 H184420 2.174 8.654 13.500 1.2074 -1.4546 1.3717 +58119TIP3 H284421 2.154 8.565 13.378 0.9331 -0.6197 0.8004 +58120TIP3 OH284422 7.986 3.781 9.914 0.9721 0.5814 0.0475 +58120TIP3 H184423 8.061 3.774 9.973 1.6048 0.3250 -0.7845 +58120TIP3 H284424 7.922 3.720 9.950 0.8297 1.3691 1.2165 +58121TIP3 OH284425 11.372 10.901 13.483 -0.4340 0.3738 -0.4789 +58121TIP3 H184426 11.291 10.951 13.493 -0.6692 0.4407 -2.3490 +58121TIP3 H284427 11.415 10.939 13.407 1.6399 0.6537 0.7531 +58122TIP3 OH284428 10.506 9.753 13.433 -0.2007 0.3555 0.5475 +58122TIP3 H184429 10.497 9.672 13.483 -0.1965 -0.1369 -0.2452 +58122TIP3 H284430 10.416 9.786 13.425 -0.6079 -1.1138 -1.6488 +58123TIP3 OH284431 7.821 10.252 8.706 0.0359 -0.0535 -0.0726 +58123TIP3 H184432 7.740 10.294 8.678 0.6714 0.1796 -1.6837 +58123TIP3 H284433 7.797 10.200 8.782 -1.1998 1.6166 0.7314 +58124TIP3 OH284434 1.313 10.196 9.904 0.7188 -0.2624 0.1043 +58124TIP3 H184435 1.268 10.278 9.882 -0.3402 -0.6865 0.6686 +58124TIP3 H284436 1.346 10.210 9.993 2.0730 0.1826 -0.4319 +58125TIP3 OH284437 11.316 7.375 13.429 0.2795 0.1565 0.2139 +58125TIP3 H184438 11.287 7.461 13.400 -0.2270 0.2292 0.9141 +58125TIP3 H284439 11.236 7.323 13.438 0.7097 -1.0496 -2.1496 +58126TIP3 OH284440 6.380 0.987 11.112 -0.0723 0.0729 0.0902 +58126TIP3 H184441 6.420 1.003 11.197 -1.4031 -3.0187 1.4419 +58126TIP3 H284442 6.288 1.009 11.124 -0.1544 0.2895 -0.8093 +58127TIP3 OH284443 6.143 3.115 12.435 0.6132 1.0202 0.0111 +58127TIP3 H184444 6.220 3.101 12.380 1.0164 1.2082 0.5170 +58127TIP3 H284445 6.161 3.197 12.481 0.8080 0.2987 1.2756 +58128TIP3 OH284446 0.158 0.952 8.909 -0.1193 -0.2873 -0.2843 +58128TIP3 H184447 0.098 0.878 8.898 -0.7568 0.3960 -1.6024 +58128TIP3 H284448 0.174 0.983 8.820 1.0523 0.4543 0.1625 +58129TIP3 OH284449 2.424 8.265 15.017 -0.2841 0.0577 0.2113 +58129TIP3 H184450 2.425 8.272 15.113 0.4227 -0.4474 0.2517 +58129TIP3 H284451 2.385 8.347 14.987 0.5478 0.7217 0.8968 +58130TIP3 OH284452 0.242 11.207 11.125 0.3271 0.7585 -0.8160 +58130TIP3 H184453 0.258 11.209 11.220 2.1449 1.9094 -1.0827 +58130TIP3 H284454 0.219 11.297 11.104 -1.2196 0.2607 -1.3276 +58131TIP3 OH284455 4.360 3.844 12.933 -0.1818 0.0153 -0.4285 +58131TIP3 H184456 4.315 3.762 12.954 -1.7002 0.9874 0.2763 +58131TIP3 H284457 4.445 3.836 12.977 -1.1810 -0.2682 1.5683 +58132TIP3 OH284458 6.330 0.261 10.668 -0.2334 0.1415 -0.1358 +58132TIP3 H184459 6.343 0.237 10.577 0.1642 0.5874 -0.2007 +58132TIP3 H284460 6.397 0.327 10.685 -0.3598 0.1226 0.4532 +58133TIP3 OH284461 8.597 4.963 13.509 -0.4053 0.9274 0.5113 +58133TIP3 H184462 8.532 5.027 13.536 -0.7164 0.4629 0.8922 +58133TIP3 H284463 8.549 4.880 13.506 -0.0928 0.7685 -0.3255 +58134TIP3 OH284464 2.438 9.325 11.644 0.8197 -0.4845 0.5850 +58134TIP3 H184465 2.461 9.417 11.631 0.5707 -0.3257 1.2052 +58134TIP3 H284466 2.426 9.316 11.739 -0.4671 -0.8309 0.4208 +58135TIP3 OH284467 4.581 9.891 8.084 -0.8901 0.1221 0.2230 +58135TIP3 H184468 4.580 9.893 8.179 0.6272 -0.1118 0.2639 +58135TIP3 H284469 4.674 9.882 8.061 -1.4139 -2.9030 -1.2059 +58136TIP3 OH284470 10.102 1.873 14.814 -0.8496 0.5828 -0.3546 +58136TIP3 H184471 10.035 1.873 14.745 -0.6683 -1.0109 -0.5831 +58136TIP3 H284472 10.055 1.900 14.893 -1.1982 1.8260 -0.9580 +58137TIP3 OH284473 2.882 5.682 10.750 -0.1666 0.3314 1.0462 +58137TIP3 H184474 2.952 5.729 10.704 -0.5592 0.3681 0.4895 +58137TIP3 H284475 2.916 5.593 10.760 -0.0278 0.3564 0.8046 +58138TIP3 OH284476 2.730 11.120 11.625 0.2195 -0.2217 -0.2519 +58138TIP3 H184477 2.788 11.081 11.690 0.2141 -0.7975 -0.5924 +58138TIP3 H284478 2.775 11.201 11.599 1.6271 -1.3828 -1.6174 +58139TIP3 OH284479 1.356 4.967 12.843 -0.2644 -0.7061 -0.2527 +58139TIP3 H184480 1.302 5.045 12.830 -0.4532 -1.0171 -1.5468 +58139TIP3 H284481 1.308 4.897 12.797 -0.0415 -1.5656 0.7824 +58140TIP3 OH284482 0.174 3.815 10.352 -0.6040 0.0803 0.6639 +58140TIP3 H184483 0.245 3.876 10.372 0.0908 -0.9617 1.4253 +58140TIP3 H284484 0.172 3.754 10.425 -0.9466 -1.1396 -0.3271 +58141TIP3 OH284485 9.482 10.823 8.190 0.2128 -0.1035 0.3630 +58141TIP3 H184486 9.417 10.756 8.171 0.2423 -1.2949 3.7251 +58141TIP3 H284487 9.565 10.788 8.156 -0.0674 -0.9818 0.5697 +58142TIP3 OH284488 0.323 4.520 14.413 0.2809 -0.4245 -0.0865 +58142TIP3 H184489 0.365 4.463 14.478 0.9623 -1.7465 -1.6254 +58142TIP3 H284490 0.395 4.559 14.364 -0.2306 -0.3071 -0.7577 +58143TIP3 OH284491 2.359 2.286 9.175 -0.2138 -0.5265 0.6187 +58143TIP3 H184492 2.346 2.345 9.249 1.1380 0.3982 0.1657 +58143TIP3 H284493 2.366 2.344 9.099 -2.5119 -1.4949 -0.4242 +58144TIP3 OH284494 11.516 3.274 12.467 0.8033 0.0729 0.0205 +58144TIP3 H184495 11.461 3.212 12.420 1.1468 0.6198 -1.1311 +58144TIP3 H284496 11.590 3.290 12.409 -0.1191 2.9144 -0.5528 +58145TIP3 OH284497 2.315 4.134 8.411 -0.0431 0.0094 0.2513 +58145TIP3 H184498 2.238 4.097 8.455 -0.2052 1.4663 1.2413 +58145TIP3 H284499 2.280 4.202 8.354 0.4624 0.2532 0.2300 +58146TIP3 OH284500 11.573 10.329 15.119 -0.2200 -0.4606 0.0885 +58146TIP3 H184501 11.481 10.339 15.142 -0.9351 -1.7118 -1.9583 +58146TIP3 H284502 11.590 10.235 15.128 -0.1442 -0.8084 -2.6561 +58147TIP3 OH284503 11.426 10.058 14.019 -0.1025 -0.1983 0.1792 +58147TIP3 H184504 11.492 10.051 13.949 0.5015 1.5587 0.5333 +58147TIP3 H284505 11.458 10.127 14.076 -1.6754 -0.1189 1.0263 +58148TIP3 OH284506 8.494 1.643 10.107 -0.6416 -0.0803 0.3733 +58148TIP3 H184507 8.496 1.573 10.172 0.4363 -0.5078 -0.1047 +58148TIP3 H284508 8.531 1.605 10.028 -0.5426 0.8741 -0.0609 +58149TIP3 OH284509 8.068 9.169 13.936 -0.4557 0.1959 -0.4448 +58149TIP3 H184510 8.072 9.216 13.852 -0.0579 0.8396 -0.0709 +58149TIP3 H284511 8.153 9.187 13.977 -0.1450 -1.1393 -0.4376 +58150TIP3 OH284512 7.873 2.004 11.966 0.8124 0.5298 0.4769 +58150TIP3 H184513 7.935 2.075 11.950 0.4273 1.2368 1.9282 +58150TIP3 H284514 7.806 2.043 12.021 0.9993 -1.1634 1.9936 +58151TIP3 OH284515 8.406 8.136 14.886 -0.5623 -0.1897 -0.0025 +58151TIP3 H184516 8.420 8.230 14.879 0.5878 -0.3355 0.0510 +58151TIP3 H284517 8.340 8.116 14.819 0.5379 0.3864 -1.3122 +58152TIP3 OH284518 3.849 8.730 10.986 0.7845 0.4499 0.0774 +58152TIP3 H184519 3.828 8.728 11.079 3.3940 1.2403 0.7777 +58152TIP3 H284520 3.850 8.638 10.959 -0.0248 0.2216 0.7938 +58153TIP3 OH284521 4.324 11.439 10.949 -0.3358 -0.2530 -0.4532 +58153TIP3 H184522 4.285 11.450 11.036 0.4395 0.3526 -0.1753 +58153TIP3 H284523 4.401 11.496 10.949 -1.3476 1.2423 -2.1680 +58154TIP3 OH284524 9.200 6.114 8.409 -0.4220 0.4302 0.0414 +58154TIP3 H184525 9.289 6.085 8.392 -0.3034 -1.5387 3.1626 +58154TIP3 H284526 9.144 6.044 8.376 -0.6362 0.5159 0.2135 +58155TIP3 OH284527 4.332 10.129 8.975 0.0272 0.2418 -0.5168 +58155TIP3 H184528 4.239 10.147 8.989 0.0805 -0.0770 0.3541 +58155TIP3 H284529 4.367 10.208 8.936 -1.0514 -0.4454 -3.0252 +58156TIP3 OH284530 3.469 11.496 8.192 -0.3585 0.2821 0.2171 +58156TIP3 H184531 3.452 11.498 8.098 -1.8220 0.1720 0.4513 +58156TIP3 H284532 3.405 11.557 8.229 -0.1037 -0.0215 1.1727 +58157TIP3 OH284533 2.842 0.856 13.728 0.1869 0.1034 0.1368 +58157TIP3 H184534 2.851 0.797 13.652 -0.1739 -0.8010 0.7786 +58157TIP3 H284535 2.828 0.943 13.689 -0.3558 -0.3989 -0.8469 +58158TIP3 OH284536 10.196 5.803 12.707 -0.0341 -0.2367 0.4614 +58158TIP3 H184537 10.253 5.731 12.734 0.8117 -0.4711 -1.7644 +58158TIP3 H284538 10.230 5.829 12.621 -2.7136 0.2298 -0.5379 +58159TIP3 OH284539 4.984 8.256 13.105 -0.9116 0.0053 -0.0988 +58159TIP3 H184540 5.050 8.294 13.048 1.3457 1.4351 3.1524 +58159TIP3 H284541 4.940 8.331 13.145 -1.3757 -0.8725 1.1243 +58160TIP3 OH284542 0.409 10.521 11.714 0.1260 -0.1425 -0.0463 +58160TIP3 H184543 0.486 10.577 11.704 -1.2219 2.9039 3.8715 +58160TIP3 H284544 0.438 10.449 11.770 -0.0041 1.9654 2.9825 +58161TIP3 OH284545 9.029 5.287 14.906 -0.3792 -0.4181 0.4782 +58161TIP3 H184546 9.061 5.336 14.830 -2.0725 -2.0980 -1.4460 +58161TIP3 H284547 8.990 5.208 14.869 -1.2112 -1.3767 3.1388 +58162TIP3 OH284548 10.744 3.769 13.825 -0.5238 0.0656 0.1300 +58162TIP3 H184549 10.702 3.692 13.861 -0.2624 0.4270 1.2448 +58162TIP3 H284550 10.834 3.742 13.807 -0.3811 0.1631 0.6994 +58163TIP3 OH284551 6.772 1.634 10.715 0.3556 -0.5202 0.5117 +58163TIP3 H184552 6.789 1.626 10.622 -1.7844 0.7643 -0.0558 +58163TIP3 H284553 6.844 1.688 10.748 0.2046 0.5022 -0.7574 +58164TIP3 OH284554 8.556 8.199 15.442 0.6219 0.2805 0.1081 +58164TIP3 H184555 8.631 8.156 15.401 1.2459 0.1837 1.2962 +58164TIP3 H284556 8.583 8.212 15.533 -1.2617 -0.8239 0.8785 +58165TIP3 OH284557 9.878 10.514 13.054 0.1307 0.2184 -0.0281 +58165TIP3 H184558 9.917 10.534 13.140 -0.9658 1.4496 0.2194 +58165TIP3 H284559 9.815 10.445 13.072 0.1254 0.2580 0.1076 +58166TIP3 OH284560 4.876 8.505 12.749 0.4832 -0.3976 -0.3676 +58166TIP3 H184561 4.899 8.594 12.722 2.9576 -0.8671 -0.0363 +58166TIP3 H284562 4.834 8.516 12.834 -0.8838 0.5573 -1.1331 +58167TIP3 OH284563 6.344 8.313 10.604 0.3532 0.3520 -0.3941 +58167TIP3 H184564 6.250 8.326 10.591 0.3570 -0.3128 -1.2398 +58167TIP3 H284565 6.357 8.219 10.591 1.2019 0.5091 -0.7882 +58168TIP3 OH284566 11.611 0.384 11.185 0.1758 0.5955 0.1807 +58168TIP3 H184567 11.577 0.331 11.113 -0.6919 -1.9869 2.3002 +58168TIP3 H284568 11.540 0.444 11.207 0.8736 2.2153 -1.7555 +58169TIP3 OH284569 11.034 0.444 11.314 0.1210 -0.2886 -0.1745 +58169TIP3 H184570 10.970 0.439 11.386 -0.1378 -0.6316 -0.4260 +58169TIP3 H284571 11.102 0.380 11.338 0.1900 -0.1829 -0.0861 +58170TIP3 OH284572 4.075 3.525 9.956 0.5559 -0.0145 0.0284 +58170TIP3 H184573 4.078 3.573 10.038 -0.3501 -0.4225 0.3126 +58170TIP3 H284574 4.011 3.572 9.902 -0.2999 -0.8382 0.2902 +58171TIP3 OH284575 0.513 9.171 7.994 0.0220 0.1403 0.5195 +58171TIP3 H184576 0.585 9.146 8.052 0.2689 -1.6096 -0.4977 +58171TIP3 H284577 0.553 9.235 7.935 0.9892 -1.3237 -0.4831 +58172TIP3 OH284578 0.077 9.894 14.370 0.0319 -0.3858 -0.1926 +58172TIP3 H184579 0.111 9.897 14.459 0.9591 -0.6343 -0.5282 +58172TIP3 H284580 0.135 9.952 14.320 0.3619 -1.3081 -0.9046 +58173TIP3 OH284581 1.879 6.714 10.937 0.4215 0.4172 0.1462 +58173TIP3 H184582 1.837 6.692 11.019 1.1868 0.7097 0.6287 +58173TIP3 H284583 1.832 6.791 10.905 -0.1507 0.0476 0.0865 +58174TIP3 OH284584 2.604 8.367 14.321 0.1422 -0.4636 0.3429 +58174TIP3 H184585 2.526 8.313 14.334 0.5196 -1.1939 -0.2919 +58174TIP3 H284586 2.643 8.373 14.408 -0.2947 -0.6206 0.5532 +58175TIP3 OH284587 4.867 9.026 14.021 -0.0288 -0.3798 0.8642 +58175TIP3 H184588 4.906 9.072 13.947 1.4787 0.1783 1.9658 +58175TIP3 H284589 4.842 9.095 14.083 -1.1484 -0.8474 0.9661 +58176TIP3 OH284590 5.335 0.446 8.021 -1.0657 -0.1553 -0.2479 +58176TIP3 H184591 5.295 0.463 8.107 -2.7243 -0.9437 -0.8216 +58176TIP3 H284592 5.371 0.531 7.994 -2.6058 0.6752 0.2054 +58177TIP3 OH284593 2.231 11.200 12.321 -0.2516 -0.2795 -0.1546 +58177TIP3 H184594 2.201 11.234 12.237 -0.0493 -2.2686 -1.0856 +58177TIP3 H284595 2.318 11.163 12.302 0.1025 -0.1503 1.0990 +58178TIP3 OH284596 1.315 6.521 8.192 -0.0060 -0.7370 -0.2942 +58178TIP3 H184597 1.230 6.477 8.179 -0.4542 0.5940 -2.4410 +58178TIP3 H284598 1.350 6.531 8.103 0.9052 1.5798 0.2615 +58179TIP3 OH284599 10.277 0.351 9.140 0.3293 0.1391 0.1957 +58179TIP3 H184600 10.258 0.443 9.126 -0.3240 0.1537 1.1200 +58179TIP3 H284601 10.193 0.307 9.129 0.5656 -0.3042 0.1354 +58180TIP3 OH284602 1.619 9.610 11.601 -0.0374 -0.6869 0.9377 +58180TIP3 H184603 1.704 9.603 11.645 -0.2848 -0.8404 1.4021 +58180TIP3 H284604 1.632 9.674 11.532 0.2848 -0.2255 1.4203 +58181TIP3 OH284605 4.621 4.143 10.009 0.2605 -0.1084 0.0685 +58181TIP3 H184606 4.556 4.104 9.951 -0.9802 -0.0856 1.3904 +58181TIP3 H284607 4.654 4.219 9.960 0.2605 -0.8543 -1.1430 +58182TIP3 OH284608 11.267 5.386 11.264 -0.5611 0.4356 -0.0690 +58182TIP3 H184609 11.322 5.457 11.231 0.2099 -1.2393 -2.7111 +58182TIP3 H284610 11.326 5.311 11.268 -1.6779 -0.4012 1.3488 +58183TIP3 OH284611 5.897 11.369 9.129 0.1316 0.1186 -0.2805 +58183TIP3 H184612 5.807 11.337 9.131 0.2742 -0.3862 -1.2986 +58183TIP3 H284613 5.888 11.464 9.125 -0.4522 0.0371 -2.6582 +58184TIP3 OH284614 1.135 3.934 14.535 -0.3151 -0.7041 0.1130 +58184TIP3 H184615 1.059 3.983 14.567 -0.1774 -0.4586 0.0712 +58184TIP3 H284616 1.123 3.846 14.570 0.9943 0.0839 2.8981 +58185TIP3 OH284617 1.219 3.753 11.149 0.6145 -0.3269 0.6990 +58185TIP3 H184618 1.181 3.809 11.082 -0.0644 -0.3587 1.0448 +58185TIP3 H284619 1.163 3.767 11.226 -0.7267 -2.8740 0.2656 +58186TIP3 OH284620 8.456 2.780 13.363 -0.3343 -0.1375 0.2344 +58186TIP3 H184621 8.379 2.729 13.387 0.0152 -0.4832 0.6592 +58186TIP3 H284622 8.458 2.853 13.425 -0.3505 -0.1003 0.1906 +58187TIP3 OH284623 11.233 0.471 12.580 0.2190 0.6941 -0.8729 +58187TIP3 H184624 11.220 0.386 12.539 0.6426 0.1692 0.0457 +58187TIP3 H284625 11.180 0.531 12.528 -0.5380 -0.2229 -1.1879 +58188TIP3 OH284626 0.178 11.127 10.395 0.4030 -0.3565 0.2219 +58188TIP3 H184627 0.174 11.199 10.332 0.7115 -0.8318 -0.3596 +58188TIP3 H284628 0.260 11.082 10.375 -0.0751 -1.2350 0.1399 +58189TIP3 OH284629 2.693 3.926 14.924 0.3708 -0.1044 -0.4852 +58189TIP3 H184630 2.599 3.930 14.909 0.4615 0.7248 -0.8889 +58189TIP3 H284631 2.732 3.926 14.836 0.8185 2.1240 -0.3377 +58190TIP3 OH284632 1.411 -0.028 14.632 -0.3133 -0.0007 -0.0292 +58190TIP3 H184633 1.421 0.064 14.607 -0.7715 0.0026 -0.2106 +58190TIP3 H284634 1.324 -0.033 14.672 -0.3492 -0.3796 -0.1480 +58191TIP3 OH284635 7.052 7.581 8.764 -0.1501 -0.4701 -0.5306 +58191TIP3 H184636 7.064 7.672 8.737 -0.3882 -0.2452 0.1099 +58191TIP3 H284637 7.140 7.543 8.762 -0.0311 -0.1860 -0.6492 +58192TIP3 OH284638 5.484 1.685 13.157 0.4005 -0.3028 -0.0396 +58192TIP3 H184639 5.465 1.746 13.086 2.1885 0.3911 0.0419 +58192TIP3 H284640 5.578 1.671 13.153 0.6273 0.0598 2.4400 +58193TIP3 OH284641 3.042 10.629 13.605 0.4400 -0.7338 0.5586 +58193TIP3 H184642 3.138 10.632 13.606 0.4408 1.4341 1.7732 +58193TIP3 H284643 3.017 10.646 13.696 -1.1029 -0.8098 0.1759 +58194TIP3 OH284644 10.296 4.737 9.369 -0.4005 -0.1935 0.2328 +58194TIP3 H184645 10.313 4.721 9.462 0.9748 -2.3811 -0.3228 +58194TIP3 H284646 10.204 4.716 9.357 -0.7535 0.7465 1.2113 +58195TIP3 OH284647 1.010 6.906 10.444 -0.0387 -0.5767 -0.0462 +58195TIP3 H184648 0.944 6.891 10.513 -2.8058 -0.6746 -2.4976 +58195TIP3 H284649 1.029 7.000 10.450 0.1638 -0.6682 1.1166 +58196TIP3 OH284650 10.370 9.559 7.688 0.1834 -0.3719 -0.4582 +58196TIP3 H184651 10.324 9.628 7.736 1.7706 -0.6165 1.5839 +58196TIP3 H284652 10.339 9.568 7.598 -4.1476 -0.8050 0.7320 +58197TIP3 OH284653 3.603 8.604 11.908 0.7338 -0.1853 -0.2176 +58197TIP3 H184654 3.590 8.582 12.000 0.6972 1.1068 0.0992 +58197TIP3 H284655 3.533 8.667 11.888 0.3443 -0.9290 -1.3160 +58198TIP3 OH284656 3.302 10.339 12.031 -0.5288 -0.0759 -0.0148 +58198TIP3 H184657 3.208 10.323 12.019 -0.7549 1.2331 -0.1002 +58198TIP3 H284658 3.343 10.298 11.955 -1.3115 1.7838 -1.5158 +58199TIP3 OH284659 2.541 11.475 11.758 0.9028 0.0216 -0.0292 +58199TIP3 H184660 2.534 11.567 11.784 -0.1826 0.2045 -0.8887 +58199TIP3 H284661 2.631 11.465 11.726 1.0989 0.7165 0.2941 +58200TIP3 OH284662 7.237 5.687 8.937 0.6410 0.3858 -0.9388 +58200TIP3 H184663 7.281 5.607 8.965 1.8268 1.3796 0.1866 +58200TIP3 H284664 7.174 5.658 8.872 1.2939 -1.4102 -0.8358 +58201TIP3 OH284665 2.524 8.306 13.460 0.7353 -0.5414 -0.6764 +58201TIP3 H184666 2.582 8.371 13.499 -0.0595 -0.1735 -0.0682 +58201TIP3 H284667 2.581 8.233 13.437 1.3850 -0.3225 0.1917 +58202TIP3 OH284668 10.844 1.605 13.623 -0.4759 0.4581 1.0014 +58202TIP3 H184669 10.787 1.625 13.697 0.4911 -0.4545 2.0455 +58202TIP3 H284670 10.911 1.547 13.660 -0.4181 -0.6861 -0.7771 +58203TIP3 OH284671 5.174 0.273 12.690 -0.1576 0.3556 -0.8502 +58203TIP3 H184672 5.240 0.209 12.714 -0.1510 0.4689 -0.5586 +58203TIP3 H284673 5.105 0.222 12.647 0.0435 0.2157 -1.0066 +58204TIP3 OH284674 6.362 2.841 12.045 -0.0680 0.0372 -0.2252 +58204TIP3 H184675 6.314 2.803 11.972 1.5055 -0.6910 -0.9372 +58204TIP3 H284676 6.393 2.925 12.012 -3.0050 1.8008 1.1337 +58205TIP3 OH284677 7.415 6.601 11.591 0.1577 -0.5047 0.1232 +58205TIP3 H184678 7.442 6.657 11.519 -0.1614 1.1132 1.2011 +58205TIP3 H284679 7.463 6.519 11.578 1.1866 0.2653 -1.1040 +58206TIP3 OH284680 6.425 7.585 10.127 0.2329 0.2447 -0.1382 +58206TIP3 H184681 6.446 7.630 10.209 0.2237 -0.6281 0.3679 +58206TIP3 H284682 6.430 7.492 10.150 -2.6541 -0.0481 -0.3492 +58207TIP3 OH284683 8.954 11.339 12.046 0.0570 -0.4151 0.3772 +58207TIP3 H184684 8.861 11.361 12.040 -0.0395 -0.9716 -0.3509 +58207TIP3 H284685 8.956 11.244 12.032 0.7823 -0.3283 -0.1311 +58208TIP3 OH284686 2.424 4.590 13.160 0.2784 -0.2169 0.0475 +58208TIP3 H184687 2.433 4.502 13.123 1.1738 -1.2064 2.4148 +58208TIP3 H284688 2.491 4.642 13.115 1.5417 -1.4343 0.4559 +58209TIP3 OH284689 10.600 5.780 11.430 -0.7389 0.7413 -0.2169 +58209TIP3 H184690 10.586 5.727 11.509 0.9693 0.4455 -0.0772 +58209TIP3 H284691 10.522 5.764 11.377 -1.6183 0.4200 1.1053 +58210TIP3 OH284692 2.652 3.376 10.243 0.6620 0.1455 -0.2583 +58210TIP3 H184693 2.598 3.445 10.204 -1.0963 0.3937 2.3126 +58210TIP3 H284694 2.624 3.296 10.198 -1.3634 0.3928 0.4497 +58211TIP3 OH284695 7.246 4.648 13.300 0.6200 -0.3784 0.1162 +58211TIP3 H184696 7.310 4.681 13.362 -1.4606 1.9282 1.2104 +58211TIP3 H284697 7.170 4.624 13.353 0.0708 -1.9049 -1.2298 +58212TIP3 OH284698 10.676 6.085 12.657 0.1337 -0.1540 0.2029 +58212TIP3 H184699 10.764 6.061 12.629 -0.3649 -0.7596 -0.8994 +58212TIP3 H284700 10.639 6.004 12.693 -0.5964 -0.3741 -1.0029 +58213TIP3 OH284701 0.555 10.308 13.226 0.1187 -0.5267 -0.7775 +58213TIP3 H184702 0.590 10.349 13.146 2.2658 0.6626 0.6796 +58213TIP3 H284703 0.625 10.249 13.255 -0.1675 -0.1118 0.8243 +58214TIP3 OH284704 2.261 2.171 12.102 -0.0099 -0.0725 -0.5001 +58214TIP3 H184705 2.352 2.191 12.123 -0.2314 -0.3094 0.7586 +58214TIP3 H284706 2.217 2.256 12.103 -0.3314 -0.2135 1.7094 +58215TIP3 OH284707 11.080 5.685 10.132 0.4629 0.0651 -0.4615 +58215TIP3 H184708 11.006 5.745 10.144 0.6014 0.0954 0.3029 +58215TIP3 H284709 11.041 5.598 10.139 0.6442 0.0823 0.9756 +58216TIP3 OH284710 5.171 1.486 13.161 0.2284 -0.1499 0.7359 +58216TIP3 H184711 5.093 1.485 13.106 -0.1706 1.3233 1.2349 +58216TIP3 H284712 5.239 1.446 13.107 -0.4688 0.0693 -0.3282 +58217TIP3 OH284713 1.263 0.065 12.470 -0.0459 0.1971 0.1494 +58217TIP3 H184714 1.353 0.071 12.438 0.1127 -0.0163 0.5521 +58217TIP3 H284715 1.219 0.007 12.408 -0.1566 1.0587 -0.5978 +58218TIP3 OH284716 10.700 4.685 11.579 0.0604 -0.1595 0.0655 +58218TIP3 H184717 10.749 4.731 11.647 2.8840 -2.5048 -0.1757 +58218TIP3 H284718 10.737 4.716 11.497 -0.5943 -0.2183 -0.2653 +58219TIP3 OH284719 4.558 8.141 10.675 0.0292 -0.3687 0.3180 +58219TIP3 H184720 4.611 8.219 10.692 -0.0925 -0.5279 1.5425 +58219TIP3 H284721 4.592 8.075 10.735 -0.3943 -1.0208 -0.1428 +58220TIP3 OH284722 6.297 9.838 10.397 0.3252 -0.1175 0.0995 +58220TIP3 H184723 6.219 9.891 10.380 0.6679 0.7730 1.2179 +58220TIP3 H284724 6.370 9.898 10.387 0.7868 -0.6097 0.4626 +58221TIP3 OH284725 4.392 9.311 13.534 -0.4952 0.0104 -0.2192 +58221TIP3 H184726 4.429 9.395 13.508 1.4822 -1.2283 -1.6808 +58221TIP3 H284727 4.407 9.306 13.629 -0.7415 1.3066 -0.0910 +58222TIP3 OH284728 3.527 8.459 12.534 -0.2458 -1.1103 0.2874 +58222TIP3 H184729 3.438 8.451 12.568 -0.8334 1.6371 -0.3778 +58222TIP3 H284730 3.519 8.432 12.442 -0.4746 -0.5281 0.1340 +58223TIP3 OH284731 7.830 6.911 13.751 0.3225 -0.3063 -0.0996 +58223TIP3 H184732 7.739 6.888 13.772 0.6616 0.2846 2.2927 +58223TIP3 H284733 7.865 6.832 13.710 -2.1037 0.5015 -4.4051 +58224TIP3 OH284734 2.595 4.548 8.765 0.4397 -0.4451 -0.0702 +58224TIP3 H184735 2.627 4.509 8.846 -0.3873 -0.2839 0.3451 +58224TIP3 H284736 2.542 4.480 8.724 0.0170 -0.1870 0.0382 +58225TIP3 OH284737 8.057 11.298 8.971 -0.3221 0.4433 -0.2988 +58225TIP3 H184738 8.049 11.250 9.053 0.8453 2.2237 0.9128 +58225TIP3 H284739 7.967 11.310 8.941 -0.8123 0.3075 1.0457 +58226TIP3 OH284740 9.405 5.318 10.207 -0.3239 -0.7906 0.8326 +58226TIP3 H184741 9.323 5.336 10.252 -0.3471 -0.4875 0.6746 +58226TIP3 H284742 9.425 5.400 10.161 1.0596 -0.1649 2.4328 +58227TIP3 OH284743 5.312 9.157 10.689 0.1481 0.0413 -0.0830 +58227TIP3 H184744 5.386 9.097 10.680 -1.5706 -1.9822 -1.6479 +58227TIP3 H284745 5.293 9.186 10.599 -2.0909 -0.9920 0.0008 +58228TIP3 OH284746 0.383 2.300 13.153 0.1812 0.5606 -0.1836 +58228TIP3 H184747 0.419 2.222 13.196 -0.1641 0.3200 -0.3285 +58228TIP3 H284748 0.318 2.265 13.092 1.8303 0.7333 -2.1599 +58229TIP3 OH284749 2.418 0.283 13.878 0.1447 0.5604 0.5781 +58229TIP3 H184750 2.428 0.267 13.972 0.1724 1.5176 0.7486 +58229TIP3 H284751 2.374 0.368 13.872 1.0555 1.0006 -0.2764 +58230TIP3 OH284752 2.768 3.114 13.553 -0.6397 0.4337 0.6283 +58230TIP3 H184753 2.764 3.019 13.566 -1.3275 0.2699 -0.5923 +58230TIP3 H284754 2.768 3.151 13.641 1.1679 -0.7332 1.1864 +58231TIP3 OH284755 10.378 11.283 12.763 -0.1551 1.0217 -0.3865 +58231TIP3 H184756 10.391 11.202 12.813 0.1950 1.2345 -0.1295 +58231TIP3 H284757 10.391 11.257 12.672 -0.2019 0.7558 -0.3182 +58232TIP3 OH284758 4.578 7.375 13.832 0.2896 0.0677 0.1706 +58232TIP3 H184759 4.641 7.394 13.902 -0.3358 0.8364 0.5384 +58232TIP3 H284760 4.627 7.322 13.769 0.7934 -0.8675 1.3090 +58233TIP3 OH284761 7.085 4.160 14.055 -0.3890 0.3009 0.0459 +58233TIP3 H184762 7.148 4.231 14.063 1.0271 -0.9615 0.7657 +58233TIP3 H284763 7.031 4.183 13.980 0.3200 1.8939 -0.0020 +58234TIP3 OH284764 6.945 1.153 14.459 0.3160 0.4419 -0.1801 +58234TIP3 H184765 6.850 1.150 14.471 0.3959 3.2554 2.1368 +58234TIP3 H284766 6.980 1.106 14.535 0.7771 1.2768 0.1250 +58235TIP3 OH284767 10.829 0.728 11.346 -0.1626 0.7257 -0.1529 +58235TIP3 H184768 10.775 0.805 11.329 -2.1891 0.2466 3.2717 +58235TIP3 H284769 10.831 0.720 11.441 0.5050 -3.0972 -0.3314 +58236TIP3 OH284770 1.972 0.556 10.698 -0.1755 -0.0474 -0.3418 +58236TIP3 H184771 1.918 0.489 10.738 0.4121 -0.8632 -0.8895 +58236TIP3 H284772 1.958 0.634 10.752 0.9621 -1.2206 1.7424 +58237TIP3 OH284773 2.245 9.750 14.259 0.2763 -0.8617 -0.0349 +58237TIP3 H184774 2.266 9.814 14.191 1.7930 -1.1575 0.1074 +58237TIP3 H284775 2.163 9.782 14.297 0.3188 0.2780 -0.8237 +58238TIP3 OH284776 5.999 2.977 14.376 0.6351 -0.5788 -0.7614 +58238TIP3 H184777 6.027 2.899 14.329 0.8638 0.0747 -1.7389 +58238TIP3 H284778 6.075 3.035 14.374 0.6177 -0.4996 0.3446 +58239TIP3 OH284779 8.842 6.752 12.469 -0.6941 -0.3524 -0.4430 +58239TIP3 H184780 8.883 6.689 12.527 -0.2783 -0.7702 -1.1824 +58239TIP3 H284781 8.914 6.791 12.420 -1.1280 -0.9497 -1.6152 +58240TIP3 OH284782 4.958 1.009 13.918 -0.5759 0.4124 0.0375 +58240TIP3 H184783 4.953 0.930 13.865 0.1034 0.7286 -0.5093 +58240TIP3 H284784 4.867 1.030 13.940 -0.6939 -2.0050 2.4411 +58241TIP3 OH284785 8.348 0.320 12.201 0.4295 0.3969 -0.3112 +58241TIP3 H184786 8.341 0.264 12.124 1.2236 -0.4472 0.2097 +58241TIP3 H284787 8.278 0.384 12.191 -0.7996 -0.9597 -0.7136 +58242TIP3 OH284788 4.701 9.252 10.152 -0.1896 -0.3844 0.2321 +58242TIP3 H184789 4.646 9.178 10.177 0.1187 -0.2077 1.5010 +58242TIP3 H284790 4.780 9.242 10.205 -0.8289 1.7411 1.7488 +58243TIP3 OH284791 0.709 1.584 10.297 -0.5914 -0.2979 0.3157 +58243TIP3 H184792 0.698 1.520 10.227 -2.3860 0.2833 0.0300 +58243TIP3 H284793 0.749 1.660 10.254 -0.2329 -0.5115 0.2650 +58244TIP3 OH284794 5.491 5.527 10.568 0.7084 0.1335 0.2050 +58244TIP3 H184795 5.452 5.457 10.622 -1.5989 1.4989 0.4297 +58244TIP3 H284796 5.508 5.598 10.630 0.7486 0.6584 -0.4008 +58245TIP3 OH284797 1.340 10.809 12.905 0.4533 -0.2009 -0.6697 +58245TIP3 H184798 1.409 10.759 12.948 1.0861 -0.5533 -2.0314 +58245TIP3 H284799 1.344 10.895 12.946 2.2302 0.0250 -1.2258 +58246TIP3 OH284800 11.508 1.564 14.322 0.1240 0.3388 0.3736 +58246TIP3 H184801 11.503 1.641 14.378 -1.4411 0.8197 -0.3636 +58246TIP3 H284802 11.569 1.506 14.366 -1.4231 0.4691 2.8528 +58247TIP3 OH284803 10.955 6.388 13.820 0.1397 0.6540 -0.2860 +58247TIP3 H184804 10.942 6.294 13.832 1.7583 0.3975 -0.4129 +58247TIP3 H284805 10.866 6.424 13.820 -0.4703 -0.7666 0.5290 +58248TIP3 OH284806 11.005 2.591 10.375 0.1940 -0.6480 0.3491 +58248TIP3 H184807 10.991 2.498 10.396 -1.3306 -0.7513 -0.9209 +58248TIP3 H284808 10.997 2.595 10.280 1.9116 0.5647 0.2116 +58249TIP3 OH284809 1.758 7.733 10.970 0.5982 0.1299 0.5956 +58249TIP3 H184810 1.761 7.706 10.878 -0.0195 0.0089 0.6102 +58249TIP3 H284811 1.849 7.756 10.990 0.2522 3.4346 -1.0025 +58250TIP3 OH284812 6.031 10.996 11.046 0.4945 -0.1394 -0.5682 +58250TIP3 H184813 6.011 10.906 11.019 -0.7007 -0.4654 1.2133 +58250TIP3 H284814 5.949 11.043 11.031 0.8682 0.4674 -0.7110 +58251TIP3 OH284815 0.272 9.555 10.377 0.4512 -0.1107 0.3736 +58251TIP3 H184816 0.196 9.548 10.320 0.0866 1.1846 0.6788 +58251TIP3 H284817 0.237 9.585 10.460 1.3030 0.6286 0.4774 +58252TIP3 OH284818 9.378 3.608 8.339 -0.9255 -0.5403 -0.4387 +58252TIP3 H184819 9.369 3.531 8.396 -1.0910 -0.6937 -0.6707 +58252TIP3 H284820 9.470 3.633 8.348 -1.0885 -0.2070 0.3499 +58253TIP3 OH284821 1.799 7.297 13.089 0.3288 0.2596 -0.6317 +58253TIP3 H184822 1.745 7.374 13.071 1.8757 1.3974 -0.5679 +58253TIP3 H284823 1.861 7.326 13.156 0.7253 -1.1431 -0.3705 +58254TIP3 OH284824 2.440 2.359 14.095 0.7833 0.3058 -0.2752 +58254TIP3 H184825 2.528 2.329 14.118 0.1187 -1.2772 0.3339 +58254TIP3 H284826 2.452 2.410 14.015 2.1922 -0.3205 -0.4967 +58255TIP3 OH284827 3.822 8.485 14.219 0.0727 0.5192 0.0121 +58255TIP3 H184828 3.888 8.542 14.179 1.7100 -1.0409 0.2996 +58255TIP3 H284829 3.768 8.455 14.145 -0.6576 2.1872 -0.1655 +58256TIP3 OH284830 8.889 6.274 12.571 -0.1325 0.1259 0.2544 +58256TIP3 H184831 8.858 6.362 12.591 -1.3438 0.1481 -1.5221 +58256TIP3 H284832 8.981 6.285 12.547 -0.5105 1.0557 -0.8288 +58257TIP3 OH284833 10.597 3.057 14.774 0.2221 -0.0750 -0.4385 +58257TIP3 H184834 10.657 3.053 14.847 0.0368 -1.8924 -0.3303 +58257TIP3 H284835 10.511 3.068 14.814 0.3886 2.3193 -0.5834 +58258TIP3 OH284836 7.450 4.572 9.922 0.5619 -0.9444 0.3168 +58258TIP3 H184837 7.440 4.636 9.992 3.5354 -0.8891 0.8030 +58258TIP3 H284838 7.484 4.623 9.848 2.0489 -1.7577 0.4103 +58259TIP3 OH284839 3.958 1.867 13.001 0.1706 0.4037 -0.2051 +58259TIP3 H184840 3.940 1.921 13.078 0.7317 -0.6873 0.7098 +58259TIP3 H284841 3.896 1.795 13.005 -0.1766 0.6310 -1.0997 +58260TIP3 OH284842 5.744 5.245 11.243 -0.3551 -0.4153 0.2087 +58260TIP3 H184843 5.794 5.293 11.178 0.3615 3.5508 3.2249 +58260TIP3 H284844 5.803 5.236 11.318 -1.9807 -2.0820 1.4055 +58261TIP3 OH284845 4.517 2.949 15.446 -0.5637 -0.0669 -0.3436 +58261TIP3 H184846 4.522 3.012 15.518 -0.9819 0.6294 -0.9083 +58261TIP3 H284847 4.515 3.003 15.367 -1.2646 -0.7705 -0.8245 +58262TIP3 OH284848 10.578 11.045 13.947 0.1864 0.0358 -0.1468 +58262TIP3 H184849 10.507 10.984 13.926 0.3525 -0.4020 0.5321 +58262TIP3 H284850 10.535 11.118 13.991 -0.0792 0.6570 -1.3969 +58263TIP3 OH284851 2.806 0.178 14.372 0.1424 -0.3703 -0.2458 +58263TIP3 H184852 2.842 0.171 14.284 -2.8440 0.3078 -1.6273 +58263TIP3 H284853 2.788 0.087 14.398 -1.6299 -0.4507 -1.5922 +58264TIP3 OH284854 0.996 3.491 12.117 -0.0058 -0.6876 0.1482 +58264TIP3 H184855 0.972 3.429 12.186 -2.4640 -0.5590 -0.5284 +58264TIP3 H284856 1.045 3.560 12.163 -0.8964 -0.9961 1.6240 +58265TIP3 OH284857 10.953 1.731 12.719 0.5266 0.6502 0.1589 +58265TIP3 H184858 10.964 1.780 12.800 -2.5885 -0.9895 1.7586 +58265TIP3 H284859 10.992 1.645 12.737 1.5592 0.8967 -0.8203 +58266TIP3 OH284860 8.111 10.291 13.883 -1.0201 -0.1952 -0.0747 +58266TIP3 H184861 8.160 10.370 13.904 0.8229 -1.2709 -0.0997 +58266TIP3 H284862 8.119 10.283 13.788 -0.9131 -0.5833 -0.0345 +58267TIP3 OH284863 11.308 6.734 12.169 0.1911 0.4586 0.4873 +58267TIP3 H184864 11.402 6.716 12.161 0.2364 1.2704 -1.4146 +58267TIP3 H284865 11.299 6.826 12.144 -1.1318 0.3310 0.4108 +58268TIP3 OH284866 5.341 7.639 11.034 0.2024 -0.6171 0.0155 +58268TIP3 H184867 5.281 7.578 11.076 1.0662 -1.3661 0.1945 +58268TIP3 H284868 5.392 7.585 10.973 0.1660 0.1458 -0.7171 +58269TIP3 OH284869 7.457 8.062 13.958 -1.2028 0.2934 0.1312 +58269TIP3 H184870 7.514 8.024 13.891 -0.7156 0.3000 0.5369 +58269TIP3 H284871 7.511 8.128 14.001 -1.7736 0.8633 -0.0039 +58270TIP3 OH284872 4.157 4.568 14.837 0.1363 -0.4554 0.2851 +58270TIP3 H184873 4.176 4.660 14.856 0.6934 -0.0883 -1.8021 +58270TIP3 H284874 4.064 4.566 14.815 -0.1496 -0.6253 1.4224 +58271TIP3 OH284875 0.605 11.427 14.238 0.0430 -0.1285 0.1056 +58271TIP3 H184876 0.518 11.442 14.276 -0.7036 -0.3641 -1.4275 +58271TIP3 H284877 0.632 11.512 14.204 -0.2428 -0.3358 -0.6771 +58272TIP3 OH284878 2.896 9.729 13.119 0.3634 0.1357 0.0157 +58272TIP3 H184879 2.865 9.717 13.030 0.7179 4.0874 -0.7874 +58272TIP3 H284880 2.911 9.640 13.151 0.8381 -1.4521 -4.0510 +58273TIP3 OH284881 0.355 3.221 14.266 -0.1510 -0.2270 -0.0969 +58273TIP3 H184882 0.440 3.258 14.293 0.3270 -0.6634 -0.9730 +58273TIP3 H284883 0.366 3.127 14.275 -0.0562 -0.3766 -1.5292 +58274TIP3 OH284884 2.945 3.585 8.097 -0.2420 -0.1408 -0.2795 +58274TIP3 H184885 2.992 3.613 8.019 -0.5428 -0.3553 -0.5427 +58274TIP3 H284886 2.854 3.611 8.081 -0.1067 0.9622 0.5464 +58275TIP3 OH284887 10.314 7.241 12.947 -0.3564 0.1968 -0.1392 +58275TIP3 H184888 10.295 7.208 12.859 1.7892 -2.8102 0.3806 +58275TIP3 H284889 10.262 7.186 13.006 1.0238 -0.3424 0.6254 +58276TIP3 OH284890 1.600 7.729 13.532 0.2795 -0.7197 -0.3698 +58276TIP3 H184891 1.591 7.656 13.594 -0.4407 3.0194 4.5518 +58276TIP3 H284892 1.691 7.755 13.539 -0.5611 2.1154 2.6155 +58277TIP3 OH284893 5.145 9.707 7.766 0.4686 -0.4409 -0.0211 +58277TIP3 H184894 5.073 9.655 7.730 -0.7830 0.4947 1.0171 +58277TIP3 H284895 5.200 9.728 7.691 -0.0475 -1.6060 -0.7571 +58278TIP3 OH284896 4.206 5.443 14.291 -0.2331 0.5910 0.1089 +58278TIP3 H184897 4.274 5.382 14.260 0.9294 1.7080 0.3775 +58278TIP3 H284898 4.182 5.493 14.214 -2.8302 -1.6076 -0.6633 +58279TIP3 OH284899 8.359 11.039 15.541 0.3441 0.4662 0.4818 +58279TIP3 H184900 8.420 11.007 15.475 0.3159 0.1058 0.6272 +58279TIP3 H284901 8.304 10.963 15.561 -1.9686 1.4339 -1.6175 +58280TIP3 OH284902 3.496 1.268 14.000 0.1721 -0.0964 0.1495 +58280TIP3 H184903 3.462 1.260 14.089 0.9859 -1.7260 0.3539 +58280TIP3 H284904 3.576 1.320 14.009 -0.0259 0.1866 0.2848 +58281TIP3 OH284905 10.484 9.302 12.015 -0.0987 -0.5287 -0.0753 +58281TIP3 H184906 10.510 9.295 12.107 -0.8555 -0.6150 0.1418 +58281TIP3 H284907 10.565 9.325 11.969 0.4400 -1.1924 0.5100 +58282TIP3 OH284908 9.753 9.470 14.861 0.1547 -0.3004 0.2322 +58282TIP3 H184909 9.804 9.550 14.864 -1.0430 0.4708 0.8067 +58282TIP3 H284910 9.694 9.482 14.786 -0.9283 -0.0504 1.0943 +58283TIP3 OH284911 3.237 1.181 13.447 -0.2397 -0.3280 -0.2061 +58283TIP3 H184912 3.156 1.134 13.431 0.4112 -1.3211 -0.7218 +58283TIP3 H284913 3.277 1.192 13.360 -0.7768 2.0099 -0.2358 +58284TIP3 OH284914 0.049 10.237 14.033 0.0088 0.1613 0.2043 +58284TIP3 H184915 0.091 10.322 14.042 0.9667 -0.4390 1.8927 +58284TIP3 H284916 0.121 10.174 14.033 -0.6843 -0.6794 -0.9059 +58285TIP3 OH284917 7.970 7.195 9.758 -0.9703 0.6623 -0.0609 +58285TIP3 H184918 7.937 7.278 9.792 -2.3138 -0.7785 2.4352 +58285TIP3 H284919 8.065 7.201 9.767 -1.0067 2.0643 -0.3679 +58286TIP3 OH284920 8.025 8.942 11.658 0.4471 -0.0825 -0.0156 +58286TIP3 H184921 7.940 8.899 11.668 0.6290 -0.3515 0.4147 +58286TIP3 H284922 8.027 9.008 11.728 -0.7051 2.1296 -1.9375 +58287TIP3 OH284923 10.549 8.713 12.890 -0.6689 -0.0148 -0.0130 +58287TIP3 H184924 10.573 8.782 12.828 1.3378 -0.2504 0.4554 +58287TIP3 H284925 10.568 8.751 12.976 1.2242 -1.3621 0.2241 +58288TIP3 OH284926 3.591 4.670 12.996 -0.6155 0.5990 0.2219 +58288TIP3 H184927 3.611 4.599 12.935 0.1638 0.8276 0.2037 +58288TIP3 H284928 3.559 4.625 13.075 1.6203 0.1011 0.8999 +58289TIP3 OH284929 8.727 2.073 10.760 -0.2621 0.3461 -0.1576 +58289TIP3 H184930 8.715 2.022 10.680 1.5139 1.2006 -1.0457 +58289TIP3 H284931 8.822 2.074 10.773 -0.4297 1.3906 1.1950 +58290TIP3 OH284932 7.557 9.588 14.465 -0.0776 0.1879 0.2471 +58290TIP3 H184933 7.502 9.556 14.536 -1.2612 2.2834 0.3685 +58290TIP3 H284934 7.600 9.666 14.501 -0.7199 1.3011 -1.3054 +58291TIP3 OH284935 11.524 2.288 10.198 -0.6585 0.0094 -0.1105 +58291TIP3 H184936 11.451 2.227 10.191 -0.7908 0.2630 -1.0419 +58291TIP3 H284937 11.582 2.266 10.125 -1.2128 1.6384 -1.0911 +58292TIP3 OH284938 2.659 5.595 11.444 0.2317 -0.1348 -0.5866 +58292TIP3 H184939 2.578 5.618 11.398 0.6594 -0.2959 -1.4422 +58292TIP3 H284940 2.719 5.667 11.424 0.0535 0.4193 0.7496 +58293TIP3 OH284941 4.093 10.681 7.277 -0.0867 -0.3761 -0.1014 +58293TIP3 H184942 4.133 10.704 7.193 0.1379 -2.3487 -0.5951 +58293TIP3 H284943 4.153 10.717 7.342 0.4513 0.0191 -0.7957 +58294TIP3 OH284944 6.050 0.483 11.530 0.3164 -0.3062 0.5836 +58294TIP3 H184945 6.010 0.396 11.533 1.5366 -0.9094 0.2166 +58294TIP3 H284946 6.073 0.502 11.621 -1.7050 0.5317 0.9817 +58295TIP3 OH284947 10.205 5.217 11.677 0.2053 0.0319 -0.0662 +58295TIP3 H184948 10.232 5.308 11.666 -0.6505 0.2099 -0.8046 +58295TIP3 H284949 10.160 5.195 11.596 0.7422 -1.1836 -0.0494 +58296TIP3 OH284950 1.728 0.979 13.984 -0.3200 -0.1941 0.5818 +58296TIP3 H184951 1.761 0.900 14.026 2.7483 -0.1923 -1.4899 +58296TIP3 H284952 1.768 1.051 14.033 1.5671 -0.1460 -0.9382 +58297TIP3 OH284953 2.974 9.176 13.518 -0.6064 0.2251 0.4262 +58297TIP3 H184954 2.913 9.105 13.541 1.8664 -1.0520 4.0312 +58297TIP3 H284955 3.050 9.131 13.482 0.8733 0.9108 2.4730 +58298TIP3 OH284956 7.701 3.592 11.420 -0.4362 0.1720 0.9158 +58298TIP3 H184957 7.706 3.543 11.337 0.6719 1.0094 0.4656 +58298TIP3 H284958 7.791 3.591 11.453 -0.7378 0.4588 1.7573 +58299TIP3 OH284959 2.262 8.004 10.440 -0.4502 -0.0114 0.3601 +58299TIP3 H184960 2.200 8.074 10.457 0.3555 0.7781 0.1610 +58299TIP3 H284961 2.278 7.964 10.525 0.1049 0.9359 0.7087 +58300TIP3 OH284962 7.496 9.955 14.664 -0.0872 -0.1809 0.3381 +58300TIP3 H184963 7.418 9.899 14.663 0.4395 -0.9195 -0.6079 +58300TIP3 H284964 7.550 9.923 14.592 0.1380 1.6799 -0.3794 +58301TIP3 OH284965 2.531 7.750 13.761 -0.2498 -0.2741 0.1181 +58301TIP3 H184966 2.501 7.835 13.794 -0.3933 -0.7508 1.2825 +58301TIP3 H284967 2.470 7.730 13.690 -0.9233 0.0933 0.5697 +58302TIP3 OH284968 7.650 2.997 13.693 0.4091 0.0181 0.2763 +58302TIP3 H184969 7.699 3.074 13.665 0.6181 -0.7194 -1.5669 +58302TIP3 H284970 7.580 3.031 13.749 0.7034 1.4990 -0.2201 +58303TIP3 OH284971 2.163 8.714 8.273 0.1982 -0.4918 0.1338 +58303TIP3 H184972 2.093 8.669 8.226 -2.0406 0.5482 2.2465 +58303TIP3 H284973 2.122 8.795 8.304 2.7687 0.8324 0.3195 +58304TIP3 OH284974 9.915 7.666 8.100 -0.5120 -0.6620 -0.4780 +58304TIP3 H184975 9.834 7.618 8.116 -0.5406 -0.2067 0.8660 +58304TIP3 H284976 9.981 7.599 8.086 -0.8096 -1.0766 0.0712 +58305TIP3 OH284977 10.165 4.180 7.393 0.1985 0.2830 0.4229 +58305TIP3 H184978 10.151 4.272 7.415 -0.3029 0.2740 0.1735 +58305TIP3 H284979 10.246 4.156 7.437 -1.0985 0.0652 2.8692 +58306TIP3 OH284980 4.368 11.479 12.388 0.4047 0.1476 -0.5787 +58306TIP3 H184981 4.273 11.466 12.397 0.6389 -0.4026 1.6354 +58306TIP3 H284982 4.391 11.539 12.459 1.9572 -1.1689 0.0853 +58307TIP3 OH284983 6.991 10.940 8.852 -0.3536 -0.3386 0.4520 +58307TIP3 H184984 7.009 11.033 8.835 0.2686 -0.6052 -0.3998 +58307TIP3 H284985 6.921 10.918 8.791 0.2136 -0.6853 -0.0822 +58308TIP3 OH284986 0.045 5.122 12.215 -0.5820 0.7134 -0.1906 +58308TIP3 H184987 -0.036 5.100 12.168 -0.5546 -0.0863 0.1202 +58308TIP3 H284988 0.110 5.135 12.146 -0.2097 -1.7526 -0.3959 +58309TIP3 OH284989 4.384 6.634 8.592 0.3037 -0.0102 -0.5000 +58309TIP3 H184990 4.335 6.585 8.658 1.2671 0.4640 0.6253 +58309TIP3 H284991 4.320 6.656 8.525 -0.8138 -0.1381 0.4980 +58310TIP3 OH284992 9.144 1.297 13.242 0.1323 -0.2369 0.0582 +58310TIP3 H184993 9.154 1.386 13.276 -1.2915 0.0937 -0.3656 +58310TIP3 H284994 9.234 1.262 13.242 0.9610 1.7395 -1.2944 +58311TIP3 OH284995 6.226 2.035 12.715 -0.1262 0.2984 -0.0635 +58311TIP3 H184996 6.135 2.057 12.734 0.1385 1.3615 -0.0094 +58311TIP3 H284997 6.220 1.962 12.654 -1.0098 0.0941 0.2429 +58312TIP3 OH284998 1.320 8.050 10.619 -0.0538 0.5358 0.0246 +58312TIP3 H184999 1.305 8.126 10.674 1.8231 1.7433 -1.0450 +58312TIP3 H285000 1.361 7.985 10.677 1.4433 1.6077 0.2156 +58313TIP3 OH285001 4.976 7.805 14.092 0.0415 0.3407 0.0283 +58313TIP3 H185002 4.985 7.835 14.002 1.2924 0.1361 0.0598 +58313TIP3 H285003 5.007 7.714 14.090 -1.4748 -0.2170 0.3685 +58314TIP3 OH285004 1.800 2.110 8.561 -0.6364 0.1061 0.0376 +58314TIP3 H185005 1.709 2.139 8.557 -1.0252 -0.9356 0.9107 +58314TIP3 H285006 1.831 2.140 8.646 0.0110 0.9193 -0.4747 +58315TIP3 OH285007 1.328 7.833 14.810 0.0976 -0.7217 0.3007 +58315TIP3 H185008 1.385 7.902 14.778 -0.4692 -0.3844 -0.0043 +58315TIP3 H285009 1.387 7.761 14.832 0.5640 -0.7346 -0.9202 +58316TIP3 OH285010 8.345 3.766 13.085 0.2542 -0.3985 0.1614 +58316TIP3 H185011 8.363 3.731 13.172 0.2169 0.5604 0.5721 +58316TIP3 H285012 8.348 3.690 13.027 -1.7216 -1.4009 1.2576 +58317TIP3 OH285013 2.169 0.392 10.623 0.1109 0.4436 0.0953 +58317TIP3 H185014 2.152 0.367 10.533 0.4158 -0.7700 0.3569 +58317TIP3 H285015 2.096 0.449 10.647 -0.6118 -0.2030 -0.5340 +58318TIP3 OH285016 11.529 8.380 10.059 0.2896 -0.5775 -0.4556 +58318TIP3 H185017 11.490 8.375 10.146 -0.1108 -1.6746 -0.6952 +58318TIP3 H285018 11.618 8.347 10.071 0.6565 0.4592 -0.2236 +58319TIP3 OH285019 10.867 6.800 12.537 0.0551 -0.4652 0.2893 +58319TIP3 H185020 10.914 6.721 12.563 1.4840 -0.2690 -1.4677 +58319TIP3 H285021 10.935 6.866 12.527 -0.6303 0.0046 -1.7223 +58320TIP3 OH285022 3.778 1.822 8.705 -0.6995 -0.2580 -0.2060 +58320TIP3 H185023 3.777 1.728 8.687 -1.2170 -0.5204 1.0488 +58320TIP3 H285024 3.794 1.863 8.620 3.8351 -1.5984 -0.2488 +58321TIP3 OH285025 7.793 2.611 13.463 0.4106 -0.4351 0.0531 +58321TIP3 H185026 7.729 2.582 13.398 -0.9524 -0.7847 1.5104 +58321TIP3 H285027 7.775 2.704 13.474 2.1217 0.1715 -1.6407 +58322TIP3 OH285028 5.078 4.932 12.145 -0.7382 -0.4312 0.3277 +58322TIP3 H185029 4.984 4.919 12.128 -1.0481 3.1571 -1.5389 +58322TIP3 H285030 5.099 5.015 12.103 3.6435 -1.6834 -0.4609 +58323TIP3 OH285031 3.117 3.680 15.443 0.0448 -0.2702 -0.1645 +58323TIP3 H185032 3.195 3.643 15.401 -0.0898 -1.1173 0.3026 +58323TIP3 H285033 3.045 3.627 15.409 0.0277 -1.5719 1.7697 +58324TIP3 OH285034 1.022 10.952 13.150 0.3877 0.5373 -0.7890 +58324TIP3 H185035 0.956 10.906 13.202 1.3825 -0.7523 -0.6221 +58324TIP3 H285036 0.975 11.027 13.112 -0.5334 1.1635 1.4257 +58325TIP3 OH285037 9.450 5.189 9.099 0.0310 0.0929 -0.0934 +58325TIP3 H185038 9.367 5.232 9.076 0.6246 0.2957 -2.0839 +58325TIP3 H285039 9.497 5.255 9.150 0.7571 1.7753 -2.7525 +58326TIP3 OH285040 3.866 0.343 11.698 0.1325 -0.3029 0.1932 +58326TIP3 H185041 3.796 0.392 11.655 0.4638 0.1137 0.1225 +58326TIP3 H285042 3.935 0.337 11.631 1.2469 1.5868 1.0822 +58327TIP3 OH285043 3.476 7.266 13.454 -0.0919 0.0839 -0.0068 +58327TIP3 H185044 3.400 7.302 13.408 1.0372 2.1941 -0.3181 +58327TIP3 H285045 3.454 7.174 13.468 -1.6863 0.0613 -2.2199 +58328TIP3 OH285046 10.774 6.023 9.418 -0.1213 -0.6245 0.9120 +58328TIP3 H185047 10.831 6.062 9.485 0.8301 0.2329 -0.3560 +58328TIP3 H285048 10.828 5.956 9.376 -0.0787 0.0621 -0.1762 +58329TIP3 OH285049 8.572 4.195 12.827 -0.4141 0.4600 0.1812 +58329TIP3 H185050 8.665 4.183 12.807 -0.3664 1.9932 -0.6597 +58329TIP3 H285051 8.526 4.164 12.750 -0.7564 -1.9810 1.2750 +58330TIP3 OH285052 9.385 5.798 14.241 -0.0043 0.4165 0.0747 +58330TIP3 H185053 9.367 5.891 14.225 1.4831 0.7031 -0.0395 +58330TIP3 H285054 9.479 5.789 14.228 -0.2279 -1.2650 -0.6632 +58331TIP3 OH285055 4.910 11.477 7.360 0.2095 -0.3370 0.5378 +58331TIP3 H185056 4.826 11.521 7.346 0.9920 1.2222 0.5697 +58331TIP3 H285057 4.895 11.387 7.332 -0.1146 1.0023 -4.4497 +58332TIP3 OH285058 1.784 1.611 13.561 0.2860 -0.1100 0.0950 +58332TIP3 H185059 1.851 1.561 13.607 -0.6396 -1.9371 -0.4408 +58332TIP3 H285060 1.763 1.683 13.621 1.9290 -0.1005 0.7276 +58333TIP3 OH285061 2.003 5.694 12.240 -0.2333 0.2460 0.1630 +58333TIP3 H185062 1.947 5.706 12.163 0.1245 1.6504 0.0929 +58333TIP3 H285063 2.089 5.671 12.203 -0.3922 -0.4638 0.2153 +58334TIP3 OH285064 7.371 7.253 10.716 -0.7784 -0.3015 0.3917 +58334TIP3 H185065 7.455 7.218 10.747 -1.2113 -1.5132 0.2494 +58334TIP3 H285066 7.391 7.344 10.693 0.5489 -0.6090 0.1978 +58335TIP3 OH285067 2.160 9.420 13.940 0.8623 0.1162 0.1794 +58335TIP3 H185068 2.232 9.439 13.880 0.2763 -0.8730 -0.9036 +58335TIP3 H285069 2.083 9.460 13.899 0.7199 0.8176 1.1124 +58336TIP3 OH285070 4.623 11.383 11.435 -0.1164 0.0235 0.4748 +58336TIP3 H185071 4.539 11.429 11.431 -0.2550 -0.2261 0.4944 +58336TIP3 H285072 4.628 11.349 11.524 1.0050 1.8877 1.1895 +58337TIP3 OH285073 2.007 10.883 12.183 -0.1348 -0.0597 -0.3600 +58337TIP3 H185074 1.932 10.875 12.241 1.3563 0.4660 1.7613 +58337TIP3 H285075 2.045 10.796 12.181 0.4185 0.1528 0.3659 +58338TIP3 OH285076 4.934 4.083 10.957 0.1201 -0.0426 0.7419 +58338TIP3 H185077 4.863 4.035 10.913 -1.4982 0.9979 2.0995 +58338TIP3 H285078 5.014 4.051 10.915 -1.1912 -0.4569 -1.6265 +58339TIP3 OH285079 8.731 5.594 8.607 0.5713 -0.8559 0.2901 +58339TIP3 H185080 8.677 5.518 8.628 0.5335 -1.2086 -0.9923 +58339TIP3 H285081 8.821 5.561 8.608 0.6491 -0.6460 0.8152 +58340TIP3 OH285082 10.387 3.292 9.025 0.4397 -0.0395 -0.0675 +58340TIP3 H185083 10.347 3.237 9.092 2.0926 0.4788 1.4205 +58340TIP3 H285084 10.313 3.332 8.979 -0.7476 -0.6339 1.2603 +58341TIP3 OH285085 4.206 4.363 13.902 -0.2089 0.0094 -0.0473 +58341TIP3 H185086 4.264 4.391 13.832 0.2049 0.8874 0.6257 +58341TIP3 H285087 4.163 4.285 13.868 0.0915 0.3302 -1.2146 +58342TIP3 OH285088 9.517 5.964 9.966 -0.4524 0.2473 -0.0312 +58342TIP3 H185089 9.603 5.923 9.954 1.1425 2.6565 2.0113 +58342TIP3 H285090 9.502 6.012 9.885 1.2837 1.5639 0.3480 +58343TIP3 OH285091 9.373 6.723 12.200 -0.0206 -0.1812 0.4338 +58343TIP3 H185092 9.412 6.651 12.250 -0.2772 -0.4008 0.3187 +58343TIP3 H285093 9.310 6.681 12.142 -0.8835 0.2176 1.0564 +58344TIP3 OH285094 1.185 9.325 13.517 0.1112 -0.3744 0.1175 +58344TIP3 H185095 1.105 9.296 13.561 -0.5226 -1.3338 -1.5367 +58344TIP3 H285096 1.242 9.248 13.518 0.6408 0.0190 0.4775 +58345TIP3 OH285097 2.184 6.085 8.210 0.1059 0.0015 -0.0363 +58345TIP3 H185098 2.214 6.130 8.289 -0.6969 0.6800 -0.0954 +58345TIP3 H285099 2.239 6.120 8.140 -0.9446 1.4405 -0.1911 +58346TIP3 OH285100 5.397 0.600 12.843 0.0379 -0.1597 -0.3864 +58346TIP3 H185101 5.313 0.627 12.880 0.0731 -0.0322 -0.3984 +58346TIP3 H285102 5.462 0.625 12.909 0.0133 -0.7812 -0.1208 +58347TIP3 OH285103 0.789 0.305 10.627 -0.5401 0.0219 0.4666 +58347TIP3 H185104 0.779 0.212 10.647 -1.3782 0.1749 0.8443 +58347TIP3 H285105 0.795 0.309 10.532 -1.7457 -0.3395 0.3537 +58348TIP3 OH285106 8.856 9.755 13.640 -0.0344 0.8629 -0.4748 +58348TIP3 H185107 8.922 9.814 13.677 2.4302 -2.1453 0.3233 +58348TIP3 H285108 8.899 9.718 13.563 -0.8986 -0.9330 -0.1215 +58349TIP3 OH285109 11.440 11.241 11.107 0.3769 -0.5914 0.9299 +58349TIP3 H185110 11.497 11.166 11.125 1.7711 0.4081 0.8152 +58349TIP3 H285111 11.412 11.228 11.016 3.2385 0.6067 -0.2560 +58350TIP3 OH285112 5.806 2.890 11.058 0.5476 -0.4243 -0.7552 +58350TIP3 H185113 5.756 2.853 11.132 -0.9312 0.4577 -1.2787 +58350TIP3 H285114 5.880 2.829 11.047 -0.5634 -1.9606 -0.1377 +58351TIP3 OH285115 7.862 10.731 13.475 0.1150 0.0270 0.5155 +58351TIP3 H185116 7.901 10.645 13.493 -1.0222 -1.0205 -1.5496 +58351TIP3 H285117 7.922 10.772 13.413 -0.9665 -0.7684 -1.1410 +58352TIP3 OH285118 3.501 3.810 8.817 0.4668 -0.4756 -0.0859 +58352TIP3 H185119 3.473 3.757 8.892 1.3668 -1.0560 -0.1487 +58352TIP3 H285120 3.528 3.893 8.855 2.7333 -1.4018 0.5249 +58353TIP3 OH285121 3.833 2.426 7.339 0.3512 -0.1891 0.0614 +58353TIP3 H185122 3.892 2.377 7.397 -2.4774 -2.1515 1.5292 +58353TIP3 H285123 3.831 2.375 7.258 0.3988 -0.3241 0.1439 +58354TIP3 OH285124 3.120 11.308 11.943 -0.0525 -0.6556 -0.1910 +58354TIP3 H185125 3.041 11.358 11.963 0.5286 -0.2146 1.1584 +58354TIP3 H285126 3.106 11.224 11.988 1.2892 0.3608 2.3455 +58355TIP3 OH285127 0.250 2.995 12.526 -0.0029 0.3060 -0.0563 +58355TIP3 H185128 0.275 2.949 12.446 -0.3391 0.6485 -0.3600 +58355TIP3 H285129 0.217 2.925 12.583 -0.6598 0.1804 -0.5768 +58356TIP3 OH285130 6.109 9.195 11.225 0.1806 -0.1810 0.1754 +58356TIP3 H185131 6.139 9.144 11.301 0.4624 0.3384 0.4272 +58356TIP3 H285132 6.190 9.216 11.178 0.0629 -0.0178 0.0465 +58357TIP3 OH285133 11.181 11.529 14.003 -0.1789 -0.0128 -0.9238 +58357TIP3 H185134 11.234 11.497 14.076 0.3281 0.8177 -0.9183 +58357TIP3 H285135 11.230 11.505 13.925 -0.5539 -0.5937 -0.9922 +58358TIP3 OH285136 11.215 8.970 12.530 -0.4879 0.4216 0.1903 +58358TIP3 H185137 11.252 8.934 12.449 0.8937 0.1183 0.9213 +58358TIP3 H285138 11.209 8.895 12.589 0.7582 1.0382 1.1438 +58359TIP3 OH285139 7.605 0.434 8.652 -0.3117 0.5993 -0.1349 +58359TIP3 H185140 7.563 0.449 8.737 -1.3751 -2.3229 -0.0277 +58359TIP3 H285141 7.544 0.376 8.605 1.2853 0.3434 -2.0269 +58360TIP3 OH285142 10.821 9.949 10.526 -0.2030 -0.9123 -0.4877 +58360TIP3 H185143 10.887 9.895 10.569 -0.8914 -0.5817 1.0199 +58360TIP3 H285144 10.829 10.035 10.566 -3.8739 -1.6801 2.4833 +58361TIP3 OH285145 5.957 4.703 14.520 -0.2533 0.0739 -0.3427 +58361TIP3 H185146 6.005 4.634 14.566 1.7141 1.0917 -0.7734 +58361TIP3 H285147 5.973 4.782 14.572 -1.6052 0.4461 -0.4409 +58362TIP3 OH285148 9.713 10.739 9.767 -0.1432 -0.5452 -0.7507 +58362TIP3 H185149 9.750 10.741 9.856 0.0676 -0.3524 -0.8418 +58362TIP3 H285150 9.618 10.731 9.781 -0.3040 1.3239 -0.4491 +58363TIP3 OH285151 2.645 2.474 13.590 -0.3043 -0.1736 0.2923 +58363TIP3 H185152 2.700 2.526 13.649 1.9162 -0.3931 -1.4496 +58363TIP3 H285153 2.581 2.536 13.555 0.0053 0.5283 0.9573 +58364TIP3 OH285154 4.096 1.069 10.533 -0.2818 0.4863 -0.3080 +58364TIP3 H185155 4.069 0.978 10.526 -3.9588 1.5117 -1.6839 +58364TIP3 H285156 4.118 1.080 10.626 -1.9558 -1.3089 0.3690 +58365TIP3 OH285157 1.888 0.431 11.842 -0.5924 0.1907 -0.6993 +58365TIP3 H185158 1.881 0.420 11.747 -0.4028 -0.5967 -0.6271 +58365TIP3 H285159 1.948 0.362 11.870 0.4415 1.2715 -0.1736 +58366TIP3 OH285160 2.316 7.815 11.335 -0.0904 -0.0357 -0.1947 +58366TIP3 H185161 2.266 7.734 11.339 0.2361 -0.2594 -0.6892 +58366TIP3 H285162 2.250 7.882 11.315 -0.5086 -0.0287 1.1124 +58367TIP3 OH285163 4.329 11.193 14.029 0.2819 -0.2848 0.9090 +58367TIP3 H185164 4.336 11.201 14.124 1.0111 0.8229 0.7892 +58367TIP3 H285165 4.406 11.142 14.004 0.5441 0.1419 0.8403 +58368TIP3 OH285166 2.357 5.293 8.092 -0.3969 -0.0064 0.1942 +58368TIP3 H185167 2.351 5.322 8.001 -0.0123 1.7901 0.7023 +58368TIP3 H285168 2.350 5.197 8.088 3.2258 -0.3541 -2.0941 +58369TIP3 OH285169 2.380 0.667 9.021 0.6480 0.3133 0.6335 +58369TIP3 H185170 2.431 0.601 9.067 1.1961 1.3962 1.6259 +58369TIP3 H285171 2.376 0.636 8.931 3.6239 0.4966 0.3487 +58370TIP3 OH285172 5.462 9.460 10.154 -0.8996 -0.0936 0.8119 +58370TIP3 H185173 5.503 9.395 10.096 -0.1666 1.0584 0.0081 +58370TIP3 H285174 5.470 9.543 10.106 -4.3488 0.1878 0.4994 +58371TIP3 OH285175 8.973 8.754 8.775 -0.1743 -0.3168 0.3156 +58371TIP3 H185176 8.994 8.723 8.687 1.0526 -2.0780 1.1524 +58371TIP3 H285177 8.891 8.710 8.796 -1.4287 1.5112 -0.5683 +58372TIP3 OH285178 11.046 8.418 9.527 0.1997 0.4538 -0.5201 +58372TIP3 H185179 10.991 8.341 9.533 0.8231 0.1077 1.7454 +58372TIP3 H285180 10.987 8.492 9.543 -0.2842 0.4512 -2.1021 +58373TIP3 OH285181 1.270 11.209 11.862 -0.3028 0.0280 0.3285 +58373TIP3 H185182 1.355 11.199 11.907 -0.1337 2.1740 0.5726 +58373TIP3 H285183 1.283 11.283 11.803 -2.0199 0.3911 0.3729 +58374TIP3 OH285184 2.276 10.932 12.825 0.1475 -0.4358 -0.7089 +58374TIP3 H185185 2.309 10.857 12.875 -0.5279 -0.8486 -0.8715 +58374TIP3 H285186 2.289 11.007 12.884 -0.6523 -0.9146 0.1023 +58375TIP3 OH285187 11.321 1.419 10.330 0.5597 -0.3603 -0.0612 +58375TIP3 H185188 11.235 1.425 10.370 -0.1631 1.1918 -1.7061 +58375TIP3 H285189 11.329 1.499 10.277 4.6437 1.7130 3.0998 +58376TIP3 OH285190 8.355 1.359 10.872 0.5233 0.2560 0.3766 +58376TIP3 H185191 8.405 1.386 10.795 0.9077 -2.6204 -0.4876 +58376TIP3 H285192 8.265 1.352 10.841 0.9056 -2.3705 -0.3037 +58377TIP3 OH285193 5.282 2.177 13.257 0.1387 -0.0002 -0.0706 +58377TIP3 H185194 5.356 2.213 13.306 -0.5955 -0.1331 1.1712 +58377TIP3 H285195 5.296 2.082 13.260 -0.3053 -0.0517 0.5544 +58378TIP3 OH285196 4.736 9.764 13.954 -0.8025 -0.2651 -0.4750 +58378TIP3 H185197 4.826 9.790 13.969 -1.1634 0.6686 0.1715 +58378TIP3 H285198 4.736 9.724 13.867 -0.1981 1.9638 -1.5508 +58379TIP3 OH285199 6.778 3.821 11.891 -0.0333 -0.3921 -0.5972 +58379TIP3 H185200 6.736 3.896 11.932 -0.9207 -0.7197 -0.8892 +58379TIP3 H285201 6.706 3.763 11.866 0.6943 -2.4840 1.7586 +58380TIP3 OH285202 2.894 6.648 12.509 0.2197 -0.1046 0.1414 +58380TIP3 H185203 2.855 6.585 12.449 -0.3825 0.5403 -0.1537 +58380TIP3 H285204 2.972 6.680 12.464 0.1601 -0.1523 0.0043 +58381TIP3 OH285205 11.315 2.701 10.186 -0.2158 0.0108 0.0665 +58381TIP3 H185206 11.264 2.691 10.106 0.3796 0.6828 -0.4198 +58381TIP3 H285207 11.400 2.661 10.166 0.0516 0.4770 0.2344 +58382TIP3 OH285208 7.902 0.588 9.129 -0.0156 -0.0260 -0.4395 +58382TIP3 H185209 7.947 0.583 9.045 -1.3842 0.4215 -1.2391 +58382TIP3 H285210 7.926 0.673 9.164 -1.0143 0.6601 -1.3525 +58383TIP3 OH285211 0.459 3.525 15.067 -0.6597 -0.5769 -0.1921 +58383TIP3 H185212 0.369 3.497 15.087 -0.3087 0.4988 3.6230 +58383TIP3 H285213 0.512 3.447 15.081 -0.5947 -0.2034 1.8185 +58384TIP3 OH285214 9.456 0.039 8.447 -0.1838 0.1111 0.1575 +58384TIP3 H185215 9.462 0.125 8.488 -1.1056 -0.2048 0.9945 +58384TIP3 H285216 9.362 0.020 8.445 -0.0396 -0.5693 -0.6756 +58385TIP3 OH285217 5.577 0.012 14.241 0.2675 0.1260 -0.0570 +58385TIP3 H185218 5.637 -0.030 14.302 0.9422 1.6429 0.3837 +58385TIP3 H285219 5.529 0.076 14.294 0.9674 1.5774 -1.0734 +58386TIP3 OH285220 1.154 4.201 14.272 -0.6852 0.3649 -0.0755 +58386TIP3 H185221 1.126 4.127 14.217 2.0393 0.9385 -2.4730 +58386TIP3 H285222 1.098 4.274 14.244 -0.6410 0.1705 -0.6860 +58387TIP3 OH285223 0.344 3.845 10.863 0.6410 0.3850 0.6173 +58387TIP3 H185224 0.420 3.864 10.918 1.1051 1.3939 -0.3467 +58387TIP3 H285225 0.381 3.821 10.778 0.0135 -2.8540 1.1358 +58388TIP3 OH285226 5.892 3.118 8.819 -0.0394 0.0589 0.1851 +58388TIP3 H185227 5.936 3.042 8.857 -1.5749 -1.3650 -0.7651 +58388TIP3 H285228 5.856 3.165 8.894 1.7078 0.4040 0.8575 +58389TIP3 OH285229 9.702 8.123 11.890 0.6110 0.2287 0.5826 +58389TIP3 H185230 9.772 8.064 11.863 0.4912 1.0789 -1.8375 +58389TIP3 H285231 9.649 8.135 11.811 -0.5961 1.8719 1.5800 +58390TIP3 OH285232 5.695 10.830 10.661 -0.0491 -0.5107 -0.0913 +58390TIP3 H185233 5.703 10.765 10.730 -0.9345 0.3000 0.7929 +58390TIP3 H285234 5.653 10.906 10.703 0.9634 0.6416 -1.0864 +58391TIP3 OH285235 4.903 7.349 10.036 -0.7370 0.2972 -0.2886 +58391TIP3 H185236 4.927 7.256 10.039 -2.2882 -0.1660 3.2049 +58391TIP3 H285237 4.851 7.359 9.957 -0.9756 -1.9716 -0.4703 +58392TIP3 OH285238 7.159 10.861 12.650 -0.2795 -0.5444 0.1794 +58392TIP3 H185239 7.089 10.823 12.597 -0.4736 1.7813 -1.4410 +58392TIP3 H285240 7.124 10.946 12.678 1.4450 0.1641 0.3211 +58393TIP3 OH285241 9.253 4.489 10.029 -0.7060 0.3473 -0.0754 +58393TIP3 H185242 9.212 4.428 9.967 -0.8818 0.2113 0.1707 +58393TIP3 H285243 9.342 4.500 9.997 -0.1549 -1.2878 0.7510 +58394TIP3 OH285244 2.139 2.580 12.256 0.0361 0.0596 0.3110 +58394TIP3 H185245 2.228 2.600 12.285 0.1926 -0.1161 -0.0457 +58394TIP3 H285246 2.095 2.665 12.253 0.2775 0.1823 0.2046 +58395TIP3 OH285247 8.095 0.016 8.660 0.3391 -0.1182 0.1185 +58395TIP3 H185248 8.118 -0.074 8.635 -0.6776 -0.4380 0.2724 +58395TIP3 H285249 8.165 0.070 8.624 0.2397 -0.8272 -1.1958 +58396TIP3 OH285250 11.227 9.091 12.983 0.9092 -0.0122 -0.0549 +58396TIP3 H185251 11.292 9.043 13.034 -0.7549 -0.1809 2.0490 +58396TIP3 H285252 11.242 9.064 12.893 2.4407 -1.5661 0.6144 +58397TIP3 OH285253 3.708 4.521 12.788 0.0558 -0.1355 0.7763 +58397TIP3 H185254 3.664 4.438 12.807 0.8779 -0.4304 1.4458 +58397TIP3 H285255 3.800 4.506 12.810 0.2714 0.8617 0.6398 +58398TIP3 OH285256 10.694 1.362 11.586 -0.3855 -0.2407 -0.1961 +58398TIP3 H185257 10.734 1.439 11.545 0.1063 -0.5916 -0.3773 +58398TIP3 H285258 10.667 1.307 11.513 0.5547 -0.8998 -0.0582 +58399TIP3 OH285259 3.486 0.618 11.442 0.1623 0.1237 -0.4228 +58399TIP3 H185260 3.492 0.569 11.360 -1.1402 0.0982 -0.5270 +58399TIP3 H285261 3.432 0.564 11.499 1.2126 0.0605 0.5294 +58400TIP3 OH285262 11.147 8.969 13.396 0.0239 0.0964 0.3532 +58400TIP3 H185263 11.206 8.925 13.335 -0.3042 -0.3868 0.3750 +58400TIP3 H285264 11.152 8.917 13.476 -1.3118 -0.6520 -0.0187 +58401TIP3 OH285265 9.280 4.560 13.323 -0.7396 0.1148 0.1869 +58401TIP3 H185266 9.196 4.529 13.289 -0.6207 -0.1424 0.1261 +58401TIP3 H285267 9.344 4.533 13.258 -0.6619 0.7141 0.0104 +58402TIP3 OH285268 5.744 11.311 14.079 -0.3199 -0.2991 -0.0153 +58402TIP3 H185269 5.839 11.301 14.087 0.1499 1.3298 -2.3295 +58402TIP3 H285270 5.733 11.393 14.030 -2.9753 0.0286 0.9708 +58403TIP3 OH285271 0.996 3.596 10.820 0.5304 -0.3430 -0.2872 +58403TIP3 H185272 0.936 3.593 10.745 1.3860 -0.4747 -0.9832 +58403TIP3 H285273 1.066 3.536 10.797 0.9668 -0.1418 0.4928 +58404TIP3 OH285274 4.602 11.039 12.468 0.5497 0.2097 -0.2917 +58404TIP3 H185275 4.635 11.029 12.379 0.5221 -0.9916 -0.1730 +58404TIP3 H285276 4.534 11.106 12.461 -0.2352 -0.6752 -1.3900 +58405TIP3 OH285277 10.131 5.345 14.109 0.1200 -0.1849 -0.6214 +58405TIP3 H185278 10.169 5.263 14.139 0.7930 0.5979 0.7603 +58405TIP3 H285279 10.037 5.334 14.120 0.1931 -0.8239 -0.6044 +58406TIP3 OH285280 1.978 9.925 12.883 -0.3616 -0.5693 -0.2872 +58406TIP3 H185281 1.954 9.946 12.973 0.8773 -0.8592 0.1253 +58406TIP3 H285282 1.918 9.978 12.830 -0.2437 0.6329 0.7121 +58407TIP3 OH285283 2.536 6.127 13.405 0.1218 0.9079 0.4054 +58407TIP3 H185284 2.625 6.091 13.410 0.3930 1.4361 -0.3420 +58407TIP3 H285285 2.500 6.116 13.493 1.4694 2.0414 1.1430 +58408TIP3 OH285286 8.138 8.280 13.790 0.3106 -0.0118 0.2227 +58408TIP3 H185287 8.221 8.236 13.771 -1.1242 -2.1073 -1.7529 +58408TIP3 H285288 8.088 8.215 13.840 -0.7922 0.5371 -0.1453 +58409TIP3 OH285289 3.223 9.603 7.871 -0.5022 -0.2402 0.2839 +58409TIP3 H185290 3.297 9.608 7.932 0.1910 1.1011 -0.6077 +58409TIP3 H285291 3.219 9.690 7.832 -2.5408 -0.2986 0.2561 +58410TIP3 OH285292 3.453 4.673 13.932 -0.0392 0.0460 -0.1994 +58410TIP3 H185293 3.388 4.605 13.951 0.1428 -0.3043 -0.8125 +58410TIP3 H285294 3.534 4.625 13.915 0.2633 0.4558 0.0562 +58411TIP3 OH285295 0.680 7.888 14.264 0.0698 0.5413 -0.2227 +58411TIP3 H185296 0.630 7.807 14.265 1.7814 -0.5646 0.3576 +58411TIP3 H285297 0.620 7.954 14.300 -1.2519 -0.5081 -0.4300 +58412TIP3 OH285298 7.715 2.273 12.778 -0.0256 -0.2912 -0.0999 +58412TIP3 H185299 7.736 2.240 12.690 -0.8651 -0.4116 -0.2651 +58412TIP3 H285300 7.746 2.204 12.837 -1.6951 -1.4139 -0.4411 +58413TIP3 OH285301 3.403 10.862 9.531 0.7399 0.4709 0.5031 +58413TIP3 H185302 3.372 10.779 9.566 -0.0241 0.8596 0.7831 +58413TIP3 H285303 3.401 10.922 9.606 1.6632 0.6513 0.3992 +58414TIP3 OH285304 6.556 1.247 11.107 -0.0184 -0.4778 -0.3388 +58414TIP3 H185305 6.510 1.164 11.100 -0.0696 -0.6632 1.6075 +58414TIP3 H285306 6.645 1.223 11.133 0.4471 0.0196 -1.3945 +58415TIP3 OH285307 3.967 3.644 11.625 -0.4236 -0.1202 -0.2246 +58415TIP3 H185308 4.018 3.688 11.693 -0.4281 -0.7767 0.2061 +58415TIP3 H285309 4.032 3.609 11.564 -0.4272 0.8416 -0.8189 +58416TIP3 OH285310 6.140 9.668 12.036 -0.3552 0.3372 0.5732 +58416TIP3 H185311 6.090 9.648 12.115 -1.2064 2.1040 0.5196 +58416TIP3 H285312 6.205 9.732 12.064 -0.3463 0.6145 -0.0766 +58417TIP3 OH285313 1.244 6.328 14.102 -0.2247 -0.0675 0.2403 +58417TIP3 H185314 1.179 6.398 14.092 0.9695 0.9015 -1.0584 +58417TIP3 H285315 1.258 6.322 14.197 0.9014 2.7001 0.3344 +58418TIP3 OH285316 4.510 5.383 15.122 0.1479 0.1800 -0.2383 +58418TIP3 H185317 4.421 5.387 15.156 1.0709 0.3675 2.3775 +58418TIP3 H285318 4.561 5.341 15.192 2.0880 -0.1598 -1.7542 +58419TIP3 OH285319 4.635 0.533 7.987 -0.5121 -0.0091 0.4488 +58419TIP3 H185320 4.730 0.540 7.984 -0.4725 -0.8447 -0.8152 +58419TIP3 H285321 4.618 0.444 8.019 -0.8682 0.0973 0.5643 +58420TIP3 OH285322 6.990 0.541 14.487 -0.1101 -0.2424 -0.1446 +58420TIP3 H185323 7.058 0.560 14.421 -0.7499 -0.5396 -0.9019 +58420TIP3 H285324 6.993 0.616 14.546 0.9651 -0.3089 -0.0929 +58421TIP3 OH285325 1.883 4.689 14.627 -0.2384 -0.1246 0.1367 +58421TIP3 H185326 1.793 4.662 14.609 -0.1592 -3.3026 3.2030 +58421TIP3 H285327 1.879 4.784 14.632 -3.3040 -0.1089 -0.3208 +58422TIP3 OH285328 8.388 3.968 8.774 0.5818 0.0213 0.2196 +58422TIP3 H185329 8.359 3.976 8.683 0.8237 -0.0445 0.1367 +58422TIP3 H285330 8.322 4.016 8.825 0.0527 -0.5422 0.0803 +58423TIP3 OH285331 7.604 0.402 15.368 -0.0248 -0.4127 -0.5198 +58423TIP3 H185332 7.645 0.486 15.391 1.1625 -1.2060 0.4356 +58423TIP3 H285333 7.651 0.374 15.290 1.8052 -1.6040 0.9092 +58424TIP3 OH285334 10.328 8.871 13.433 1.0598 0.5800 -0.2751 +58424TIP3 H185335 10.267 8.939 13.461 0.2290 -0.2724 0.0397 +58424TIP3 H285336 10.277 8.790 13.437 1.8622 0.0089 -1.1807 +58425TIP3 OH285337 1.517 1.747 11.378 -0.2119 -0.7093 -0.5182 +58425TIP3 H185338 1.532 1.655 11.401 -0.5311 -0.5800 0.2537 +58425TIP3 H285339 1.491 1.787 11.461 0.5571 0.2142 -0.7149 +58426TIP3 OH285340 3.250 2.919 9.175 -0.2197 0.3248 0.8829 +58426TIP3 H185341 3.190 2.915 9.100 0.0782 0.3194 0.6410 +58426TIP3 H285342 3.262 2.827 9.200 1.4769 0.1187 -0.5204 +58427TIP3 OH285343 10.413 9.601 13.774 0.2123 -0.1275 -0.0243 +58427TIP3 H185344 10.496 9.612 13.821 0.3799 -1.3394 0.0074 +58427TIP3 H285345 10.438 9.560 13.691 -0.3116 -0.1381 -0.1775 +58428TIP3 OH285346 4.913 0.937 12.067 0.1967 -0.2273 0.5130 +58428TIP3 H185347 4.935 1.020 12.024 -0.0889 -0.2316 0.3537 +58428TIP3 H285348 4.842 0.959 12.127 -0.6019 -0.5446 -0.2901 +58429TIP3 OH285349 8.598 4.184 11.496 1.1120 -0.0092 0.2789 +58429TIP3 H185350 8.689 4.202 11.520 1.4852 0.6395 -1.4890 +58429TIP3 H285351 8.590 4.089 11.504 2.4101 -0.2662 -0.9431 +58430TIP3 OH285352 1.194 11.219 14.367 -0.1757 -0.3677 -0.4700 +58430TIP3 H185353 1.130 11.214 14.438 -0.6121 -0.6998 -0.8822 +58430TIP3 H285354 1.183 11.138 14.318 1.2134 -0.8535 -0.0116 +58431TIP3 OH285355 11.338 11.583 11.261 0.7258 0.0390 0.5123 +58431TIP3 H185356 11.278 11.555 11.191 -0.2021 0.1089 1.2687 +58431TIP3 H285357 11.422 11.595 11.216 0.4920 -1.2783 -0.3449 +58432TIP3 OH285358 7.471 10.026 11.562 -0.1208 -0.0357 0.0955 +58432TIP3 H185359 7.521 10.107 11.554 -1.3163 0.6895 -0.2185 +58432TIP3 H285360 7.432 10.012 11.476 2.1003 -2.3547 -0.6474 +58433TIP3 OH285361 0.335 1.779 10.876 -0.2662 0.5801 -0.1877 +58433TIP3 H185362 0.289 1.717 10.933 0.8479 -0.1100 -0.0156 +58433TIP3 H285363 0.266 1.817 10.822 -0.7405 -2.7260 -2.1719 +58434TIP3 OH285364 8.149 4.927 14.515 -0.2113 0.6937 0.0705 +58434TIP3 H185365 8.097 5.001 14.547 1.3392 1.2522 1.4938 +58434TIP3 H285366 8.087 4.856 14.504 -1.1879 1.0772 2.4937 +58435TIP3 OH285367 2.639 1.123 8.951 0.3873 -0.1249 -0.7264 +58435TIP3 H185368 2.616 1.191 9.014 -0.8703 0.1366 -1.4259 +58435TIP3 H285369 2.646 1.169 8.867 -1.8284 -1.0025 -1.4588 +58436TIP3 OH285370 3.561 4.387 12.159 -0.1873 -0.4198 -0.4171 +58436TIP3 H185371 3.593 4.463 12.208 -2.4913 0.4310 -0.0778 +58436TIP3 H285372 3.582 4.407 12.068 1.5056 -0.6226 -0.1007 +58437TIP3 OH285373 5.056 5.593 13.519 -0.5717 0.1147 -0.1014 +58437TIP3 H185374 4.979 5.615 13.468 0.9138 2.8263 -1.4238 +58437TIP3 H285375 5.026 5.591 13.610 -2.4305 -0.4561 -0.6918 +58438TIP3 OH285376 5.871 11.502 13.729 -0.3241 -0.7506 0.5621 +58438TIP3 H185377 5.835 11.513 13.641 -0.2706 0.5396 0.6835 +58438TIP3 H285378 5.806 11.544 13.786 0.5213 0.0435 0.9544 +58439TIP3 OH285379 2.828 6.245 13.724 0.3615 -0.4197 0.7048 +58439TIP3 H185380 2.830 6.190 13.645 0.0537 -1.2322 1.2512 +58439TIP3 H285381 2.920 6.252 13.750 0.5099 0.2067 0.0401 +58440TIP3 OH285382 9.061 1.491 13.422 0.4308 0.2199 0.1496 +58440TIP3 H185383 8.994 1.464 13.484 0.9650 0.7932 1.0107 +58440TIP3 H285384 9.097 1.572 13.460 -0.8627 1.9692 -2.1098 +58441TIP3 OH285385 2.514 2.603 9.659 0.0368 -0.3328 -0.2499 +58441TIP3 H185386 2.476 2.687 9.634 0.7497 -0.1824 -0.8576 +58441TIP3 H285387 2.490 2.544 9.588 0.0400 -0.4943 -0.1161 +58442TIP3 OH285388 8.376 1.205 12.601 0.2562 0.0491 -0.4378 +58442TIP3 H185389 8.322 1.181 12.526 0.4497 0.8635 -0.8527 +58442TIP3 H285390 8.348 1.294 12.624 -0.2118 -0.4070 0.8453 +58443TIP3 OH285391 7.422 5.991 12.081 0.1397 0.4435 -0.3922 +58443TIP3 H185392 7.444 5.909 12.037 0.4491 0.7325 -0.7770 +58443TIP3 H285393 7.489 6.000 12.149 -0.8590 -0.4620 0.7577 +58444TIP3 OH285394 10.131 0.881 9.165 -0.2448 0.3434 0.0815 +58444TIP3 H185395 10.055 0.903 9.219 -0.3828 -0.8390 0.3851 +58444TIP3 H285396 10.157 0.794 9.194 0.2108 0.0376 -1.1816 +58445TIP3 OH285397 5.043 8.723 11.325 -0.0202 0.0868 -0.3599 +58445TIP3 H185398 5.067 8.714 11.417 -0.0840 0.8125 -0.2621 +58445TIP3 H285399 5.124 8.703 11.277 -0.4247 -2.0268 -0.2383 +58446TIP3 OH285400 0.253 6.207 11.566 0.4495 0.1076 -0.1614 +58446TIP3 H185401 0.291 6.276 11.512 1.0997 -1.1770 -1.4376 +58446TIP3 H285402 0.273 6.233 11.656 -0.2092 2.0558 -0.5354 +58447TIP3 OH285403 6.048 8.886 10.921 0.0957 -0.5947 0.0493 +58447TIP3 H185404 6.123 8.917 10.869 0.1896 -1.3661 -0.2972 +58447TIP3 H285405 6.071 8.795 10.943 -0.6893 -0.8007 0.0313 +58448TIP3 OH285406 8.470 5.297 13.379 0.7019 -0.6648 -0.1723 +58448TIP3 H185407 8.510 5.273 13.295 0.5114 0.4250 -0.5843 +58448TIP3 H285408 8.408 5.226 13.396 3.6571 -3.1586 1.1604 +58449TIP3 OH285409 7.537 1.478 12.752 -0.6788 0.6591 0.0563 +58449TIP3 H185410 7.600 1.519 12.692 -1.6175 0.4121 -1.1415 +58449TIP3 H285411 7.586 1.406 12.792 0.1942 1.3067 0.1809 +58450TIP3 OH285412 6.026 4.560 12.824 -0.4389 0.2410 -0.2071 +58450TIP3 H185413 6.028 4.478 12.776 0.5969 -0.5578 1.1122 +58450TIP3 H285414 6.085 4.546 12.898 -2.8245 0.9334 2.0166 +58451TIP3 OH285415 5.529 10.511 14.961 0.0276 0.0630 0.6349 +58451TIP3 H185416 5.624 10.505 14.948 -0.1288 -0.9144 -0.1123 +58451TIP3 H285417 5.520 10.567 15.038 1.2324 -0.3680 1.1211 +58452TIP3 OH285418 1.433 9.772 12.794 0.7063 0.0151 0.5907 +58452TIP3 H185419 1.372 9.700 12.808 1.8664 -0.9325 0.9542 +58452TIP3 H285420 1.379 9.851 12.799 -0.6575 -0.8340 -0.2324 +58453TIP3 OH285421 8.874 6.007 8.030 -0.0666 0.5600 0.2710 +58453TIP3 H185422 8.784 5.997 8.061 0.0226 -1.0504 0.1071 +58453TIP3 H285423 8.867 6.068 7.957 -1.3213 -0.8110 -0.8233 +58454TIP3 OH285424 6.239 7.026 14.920 0.4879 0.4454 0.0911 +58454TIP3 H185425 6.231 6.931 14.930 1.7544 0.5166 2.6890 +58454TIP3 H285426 6.195 7.062 14.998 0.9122 1.9419 -0.3331 +58455TIP3 OH285427 8.606 3.058 14.763 0.0433 0.3126 0.1027 +58455TIP3 H185428 8.684 3.003 14.759 0.8148 1.4217 -2.6165 +58455TIP3 H285429 8.638 3.143 14.793 0.0197 0.8515 -1.2882 +58456TIP3 OH285430 0.833 6.253 9.689 0.0742 -0.1092 0.2712 +58456TIP3 H185431 0.888 6.238 9.612 -1.3912 -1.9456 -0.4758 +58456TIP3 H285432 0.822 6.348 9.691 1.1982 0.0899 -1.0233 +58457TIP3 OH285433 4.228 10.772 10.451 0.3815 0.4070 0.0045 +58457TIP3 H185434 4.275 10.853 10.429 0.6154 0.7545 1.6477 +58457TIP3 H285435 4.207 10.782 10.544 0.9911 -1.7072 0.4162 +58458TIP3 OH285436 0.264 5.914 11.491 1.0807 -0.1866 0.2361 +58458TIP3 H185437 0.292 5.900 11.400 2.5223 -1.6410 0.8469 +58458TIP3 H285438 0.261 6.009 11.501 0.8175 -0.0016 -1.3531 +58459TIP3 OH285439 10.046 2.450 13.756 0.5085 0.0618 0.5578 +58459TIP3 H185440 10.080 2.518 13.814 2.2930 -1.4028 1.3066 +58459TIP3 H285441 10.051 2.488 13.669 0.2907 1.3249 1.0760 +58460TIP3 OH285442 3.455 9.192 9.265 -0.3497 -0.5818 0.5568 +58460TIP3 H185443 3.482 9.105 9.295 -1.6996 -1.4231 -0.5016 +58460TIP3 H285444 3.478 9.193 9.172 -0.7328 0.0295 0.4654 +58461TIP3 OH285445 7.276 4.767 12.870 -0.1149 0.1750 -0.1623 +58461TIP3 H185446 7.258 4.845 12.817 1.9697 1.4190 0.8499 +58461TIP3 H285447 7.254 4.694 12.813 0.2973 1.4773 -2.0792 +58462TIP3 OH285448 9.912 7.131 11.916 -0.0767 -0.4674 0.3694 +58462TIP3 H185449 9.998 7.102 11.886 -0.0684 -0.3833 0.3099 +58462TIP3 H285450 9.854 7.117 11.841 -0.4240 -1.8847 0.8706 +58463TIP3 OH285451 8.646 2.098 10.158 -0.5151 -0.1293 -0.3820 +58463TIP3 H185452 8.704 2.057 10.094 0.7482 0.7339 0.1778 +58463TIP3 H285453 8.692 2.089 10.242 0.1981 3.0454 -0.3195 +58464TIP3 OH285454 6.953 0.987 12.392 -0.5226 -0.4284 0.9052 +58464TIP3 H185455 7.046 0.988 12.415 -0.3086 0.1231 0.0777 +58464TIP3 H285456 6.913 1.052 12.449 0.0492 1.1434 -0.3851 +58465TIP3 OH285457 6.495 8.177 14.345 -0.1356 0.4675 -0.0879 +58465TIP3 H185458 6.520 8.174 14.253 1.7813 1.1442 0.3663 +58465TIP3 H285459 6.578 8.189 14.392 -1.3141 3.2973 1.5148 +58466TIP3 OH285460 1.151 8.467 8.375 -0.0530 -0.0952 0.8324 +58466TIP3 H185461 1.161 8.420 8.292 -0.4414 -1.0882 1.3277 +58466TIP3 H285462 1.202 8.416 8.437 -0.5821 0.0723 1.4129 +58467TIP3 OH285463 8.063 0.945 12.862 0.3934 0.1126 0.1886 +58467TIP3 H185464 8.151 0.934 12.826 -0.1717 -1.0577 -0.9290 +58467TIP3 H285465 8.007 0.897 12.801 -0.8096 -0.6101 1.8071 +58468TIP3 OH285466 9.473 4.331 9.868 -0.0651 -0.1019 0.2969 +58468TIP3 H185467 9.530 4.404 9.892 -0.4979 0.0567 0.8597 +58468TIP3 H285468 9.518 4.289 9.794 -0.5003 1.5387 -0.9394 +58469TIP3 OH285469 0.090 9.164 9.494 0.2082 0.4753 -0.2580 +58469TIP3 H185470 0.024 9.096 9.486 -1.3166 1.7346 1.0541 +58469TIP3 H285471 0.169 9.117 9.524 0.1276 -1.1120 -2.3017 +58470TIP3 OH285472 2.871 9.107 10.144 0.0135 -0.3199 -0.6373 +58470TIP3 H185473 2.868 9.072 10.234 -1.5134 1.1530 -0.0678 +58470TIP3 H285474 2.783 9.140 10.128 -0.0917 -1.6370 -3.1767 +58471TIP3 OH285475 3.076 3.272 10.105 -0.8783 0.0215 -0.2736 +58471TIP3 H185476 3.167 3.266 10.075 -0.6589 0.7116 0.2192 +58471TIP3 H285477 3.025 3.277 10.024 -0.5720 -1.2937 -0.5771 +58472TIP3 OH285478 4.814 7.452 13.551 0.3200 0.3206 -0.4984 +58472TIP3 H185479 4.866 7.502 13.614 0.2941 -1.5583 1.1074 +58472TIP3 H285480 4.752 7.516 13.515 0.2721 1.4400 1.4424 +58473TIP3 OH285481 5.670 0.362 11.623 -0.2550 0.2717 0.4074 +58473TIP3 H185482 5.722 0.313 11.558 -0.7440 0.2467 0.0305 +58473TIP3 H285483 5.733 0.423 11.662 -0.3822 1.7300 -1.5433 +58474TIP3 OH285484 5.351 1.903 12.613 -0.0038 0.5600 -0.0304 +58474TIP3 H185485 5.403 1.823 12.602 -1.7066 -0.5545 -0.3373 +58474TIP3 H285486 5.341 1.913 12.708 -0.5643 -0.1475 -0.0042 +58475TIP3 OH285487 7.357 5.464 9.058 0.4396 -0.3646 0.3141 +58475TIP3 H185488 7.402 5.382 9.039 -0.9665 -0.8376 -1.2379 +58475TIP3 H285489 7.288 5.440 9.120 0.6570 -0.1508 0.6427 +58476TIP3 OH285490 10.047 4.424 13.763 -0.1326 0.5505 -0.0185 +58476TIP3 H185491 10.112 4.488 13.737 2.7600 -1.8654 0.6890 +58476TIP3 H285492 10.045 4.361 13.690 0.7068 -1.0521 1.2817 +58477TIP3 OH285493 0.704 8.083 8.158 0.2375 -0.3909 0.4505 +58477TIP3 H185494 0.785 8.081 8.106 -0.1327 1.3988 -0.2750 +58477TIP3 H285495 0.722 8.026 8.232 1.0068 -2.5645 -1.2985 +58478TIP3 OH285496 9.994 4.121 13.893 -0.5675 -0.1734 -0.0548 +58478TIP3 H185497 9.907 4.158 13.882 -0.0733 1.3743 0.9323 +58478TIP3 H285498 10.011 4.124 13.987 0.3477 -0.9524 -0.1741 +58479TIP3 OH285499 0.069 1.271 8.566 -0.1905 0.3740 -0.1659 +58479TIP3 H185500 0.086 1.310 8.652 -2.8172 0.7747 0.2848 +58479TIP3 H285501 -0.027 1.261 8.564 0.0284 -2.4435 -1.8625 +58480TIP3 OH285502 6.675 6.079 13.936 -0.4332 0.2006 0.7090 +58480TIP3 H185503 6.680 5.986 13.960 2.7300 0.4526 1.5460 +58480TIP3 H285504 6.670 6.078 13.840 -0.9859 -0.8197 0.7309 +58481TIP3 OH285505 8.844 1.990 7.347 0.5331 -0.2493 -0.0733 +58481TIP3 H185506 8.850 2.006 7.253 2.2438 0.1532 0.0757 +58481TIP3 H285507 8.805 2.070 7.382 0.3188 -0.2150 -0.3842 +58482TIP3 OH285508 6.392 5.948 14.825 -0.2115 0.3043 -0.1539 +58482TIP3 H185509 6.390 6.037 14.788 -0.0831 -0.2683 -1.6207 +58482TIP3 H285510 6.301 5.925 14.838 -0.2554 0.5713 0.0147 +58483TIP3 OH285511 3.967 4.662 10.763 0.2133 -0.5975 0.1301 +58483TIP3 H185512 3.899 4.707 10.813 -0.0771 -1.2706 0.3442 +58483TIP3 H285513 4.019 4.616 10.828 0.3592 -0.7770 -0.1138 +58484TIP3 OH285514 9.153 7.695 8.850 -0.1079 0.0775 0.3439 +58484TIP3 H185515 9.224 7.653 8.801 -0.2407 -1.5410 1.4377 +58484TIP3 H285516 9.177 7.787 8.853 0.5765 0.0128 -1.5762 +58485TIP3 OH285517 9.541 0.346 9.577 0.5787 0.1557 -0.6404 +58485TIP3 H185518 9.463 0.316 9.623 0.8050 -0.4246 -0.6209 +58485TIP3 H285519 9.515 0.429 9.536 -0.3479 -0.5115 -1.4533 +58486TIP3 OH285520 1.199 5.647 9.432 -0.9563 -0.1634 -0.1047 +58486TIP3 H185521 1.213 5.553 9.438 -0.7397 -0.2324 -1.3000 +58486TIP3 H285522 1.126 5.665 9.492 0.3496 -0.7328 1.7294 +58487TIP3 OH285523 3.304 9.157 14.128 -0.4330 -0.3365 -0.4273 +58487TIP3 H185524 3.216 9.146 14.166 -0.1298 0.2897 0.4827 +58487TIP3 H285525 3.295 9.229 14.067 -0.4127 0.1492 0.1386 +58488TIP3 OH285526 10.118 2.907 14.262 -0.2673 0.4636 -0.2642 +58488TIP3 H185527 10.186 2.947 14.208 -1.2156 0.6775 -1.3371 +58488TIP3 H285528 10.103 2.821 14.223 1.6116 -0.9585 1.9009 +58489TIP3 OH285529 3.136 3.662 15.095 0.2612 0.2530 -0.5079 +58489TIP3 H185530 3.200 3.651 15.165 0.3408 -0.6959 -0.7142 +58489TIP3 H285531 3.138 3.578 15.048 -1.9303 -0.2359 0.1619 +58490TIP3 OH285532 6.709 9.790 9.433 -0.1097 -0.5043 -0.0435 +58490TIP3 H185533 6.685 9.732 9.505 2.0968 -3.4777 -1.4777 +58490TIP3 H285534 6.627 9.806 9.386 -1.1106 -0.7462 1.5689 +58491TIP3 OH285535 4.451 8.251 12.794 -0.3684 0.1373 -0.2487 +58491TIP3 H185536 4.479 8.311 12.725 0.3715 1.1115 0.8703 +58491TIP3 H285537 4.464 8.300 12.875 -2.0374 -0.6632 0.5499 +58492TIP3 OH285538 11.069 5.532 12.902 0.1454 -0.0298 0.3322 +58492TIP3 H185539 11.018 5.477 12.961 -0.1299 -0.5028 -0.3254 +58492TIP3 H285540 11.115 5.470 12.845 1.3654 0.3942 0.8280 +58493TIP3 OH285541 0.869 1.823 14.954 0.5463 0.2457 0.9071 +58493TIP3 H185542 0.810 1.874 15.009 -0.2887 -1.6662 1.8826 +58493TIP3 H285543 0.813 1.758 14.912 1.3905 0.7915 -1.1759 +58494TIP3 OH285544 8.021 3.043 9.362 -0.0251 0.0703 -0.3546 +58494TIP3 H185545 8.085 2.974 9.381 1.2485 0.8667 -1.5432 +58494TIP3 H285546 7.948 3.024 9.420 1.0693 -1.1844 0.6949 +58495TIP3 OH285547 0.690 1.823 11.007 0.2129 0.0892 -0.2987 +58495TIP3 H185548 0.698 1.918 11.015 -0.1580 0.0265 0.9591 +58495TIP3 H285549 0.777 1.789 11.028 0.6919 0.1911 -1.9809 +58496TIP3 OH285550 1.798 10.073 12.728 0.2447 0.1989 0.1967 +58496TIP3 H185551 1.736 10.075 12.654 0.3885 -0.0312 0.0707 +58496TIP3 H285552 1.781 10.155 12.775 0.2312 0.4002 -0.1552 +58497TIP3 OH285553 6.961 5.950 11.072 -0.6712 -0.0272 -0.1170 +58497TIP3 H185554 6.871 5.959 11.039 -0.8130 -0.5363 0.1237 +58497TIP3 H285555 7.010 5.913 10.999 -1.2229 -2.2193 0.5632 +58498TIP3 OH285556 2.950 0.887 14.832 -0.8739 -0.0839 -0.2466 +58498TIP3 H185557 3.000 0.948 14.777 0.8910 -0.9742 0.3035 +58498TIP3 H285558 2.997 0.804 14.826 -2.3013 -0.9846 0.3201 +58499TIP3 OH285559 3.328 3.673 14.803 0.2524 -0.3041 -0.4641 +58499TIP3 H185560 3.280 3.698 14.724 -1.9735 0.9366 1.1789 +58499TIP3 H285561 3.349 3.756 14.845 0.9339 -0.9614 0.5277 +58500TIP3 OH285562 1.500 11.402 12.187 0.0993 0.8023 0.0608 +58500TIP3 H185563 1.470 11.412 12.277 -0.2208 1.3383 -0.1016 +58500TIP3 H285564 1.465 11.478 12.141 0.5987 0.7473 -0.4291 +58501TIP3 OH285565 -0.022 7.827 8.942 0.2062 -0.8565 -0.3244 +58501TIP3 H185566 -0.002 7.910 8.900 1.5700 0.1319 2.0840 +58501TIP3 H285567 0.063 7.787 8.960 -0.3329 -1.6083 0.7046 +58502TIP3 OH285568 3.377 9.887 13.785 -0.2960 0.6489 -0.1226 +58502TIP3 H185569 3.398 9.823 13.853 1.6939 1.3515 -0.0156 +58502TIP3 H285570 3.442 9.872 13.717 -0.1146 2.2064 -0.3227 +58503TIP3 OH285571 3.457 9.487 12.456 0.1417 0.5467 0.0330 +58503TIP3 H185572 3.416 9.481 12.369 0.1612 -0.3440 0.0790 +58503TIP3 H285573 3.383 9.491 12.517 0.1286 1.0348 -0.0098 +58504TIP3 OH285574 8.814 3.361 10.376 0.3018 0.2062 -0.4062 +58504TIP3 H185575 8.860 3.386 10.456 -1.2410 2.9896 -0.2893 +58504TIP3 H285576 8.723 3.349 10.403 0.0691 -0.5418 -1.4572 +58505TIP3 OH285577 9.400 8.428 10.319 0.1829 -0.0798 0.8588 +58505TIP3 H185578 9.431 8.455 10.406 -0.8238 1.0362 0.8906 +58505TIP3 H285579 9.323 8.482 10.303 -0.1701 -0.9096 -0.3618 +58506TIP3 OH285580 3.577 7.814 15.019 -0.5192 0.1822 0.1929 +58506TIP3 H185581 3.592 7.754 14.946 0.0426 -0.9975 1.2449 +58506TIP3 H285582 3.506 7.774 15.069 -1.1941 1.2015 0.0834 +58507TIP3 OH285583 3.393 10.031 9.410 -0.4978 -0.4117 -0.2861 +58507TIP3 H185584 3.364 9.951 9.453 -1.3243 -0.8530 -1.6126 +58507TIP3 H285585 3.472 10.006 9.363 -0.9029 -0.5246 -0.9157 +58508TIP3 OH285586 6.272 4.842 13.879 -0.4008 0.4973 -0.1465 +58508TIP3 H185587 6.303 4.801 13.798 0.6090 -1.3461 1.0685 +58508TIP3 H285588 6.312 4.929 13.880 0.8431 -0.0401 -0.9193 +58509TIP3 OH285589 0.090 4.461 14.169 0.0622 0.5270 -0.3876 +58509TIP3 H185590 0.182 4.442 14.152 0.3121 2.1414 -1.0704 +58509TIP3 H285591 0.051 4.376 14.186 1.2323 -0.4859 -2.3201 +58510TIP3 OH285592 2.336 0.005 13.565 -0.3753 -0.0502 0.1946 +58510TIP3 H185593 2.265 -0.054 13.540 0.2306 -1.0831 0.8510 +58510TIP3 H285594 2.291 0.084 13.596 -1.2735 -0.8639 1.0635 +58511TIP3 OH285595 9.849 4.207 10.002 0.9091 -0.5923 -0.3831 +58511TIP3 H185596 9.808 4.147 10.065 1.6088 -2.4649 -1.6313 +58511TIP3 H285597 9.848 4.292 10.047 -0.8416 -1.3250 1.1429 +58512TIP3 OH285598 2.050 10.440 8.381 0.0961 -0.2377 -0.2415 +58512TIP3 H185599 2.138 10.413 8.407 0.3106 -0.3249 -1.0543 +58512TIP3 H285600 2.020 10.496 8.453 0.6156 -0.6171 0.2761 +58513TIP3 OH285601 6.970 3.662 10.310 0.2756 0.2495 0.3331 +58513TIP3 H185602 7.034 3.635 10.375 -0.9888 -0.9276 1.1538 +58513TIP3 H285603 6.937 3.581 10.272 0.8099 0.9017 -1.6608 +58514TIP3 OH285604 0.835 0.777 10.571 -0.0078 -0.4079 0.4865 +58514TIP3 H185605 0.916 0.820 10.598 0.9742 0.1499 -2.9079 +58514TIP3 H285606 0.779 0.848 10.540 -0.4188 -1.0951 -0.3879 +58515TIP3 OH285607 8.135 8.303 11.408 0.4533 0.7079 0.0757 +58515TIP3 H185608 8.179 8.371 11.357 -0.0350 1.7103 0.9430 +58515TIP3 H285609 8.170 8.314 11.497 -0.2792 0.3929 0.4083 +58516TIP3 OH285610 8.236 10.352 11.319 0.5262 0.4334 0.9003 +58516TIP3 H185611 8.165 10.291 11.340 -0.1553 1.0828 0.5201 +58516TIP3 H285612 8.207 10.436 11.353 0.4056 1.0358 -0.6205 +58517TIP3 OH285613 5.457 1.577 12.005 0.3150 0.0920 -0.7424 +58517TIP3 H185614 5.467 1.658 11.956 -0.0325 0.3477 -0.3860 +58517TIP3 H285615 5.398 1.524 11.952 2.4725 -0.9630 -2.2766 +58518TIP3 OH285616 7.579 7.580 11.499 -0.1584 -0.0692 0.0124 +58518TIP3 H185617 7.669 7.597 11.527 0.8651 -0.4825 -2.7237 +58518TIP3 H285618 7.525 7.617 11.569 2.1007 -0.5634 2.1706 +58519TIP3 OH285619 4.962 10.162 13.851 -0.0098 0.1449 -0.0053 +58519TIP3 H185620 4.905 10.097 13.893 0.3695 -0.0476 0.2179 +58519TIP3 H285621 5.027 10.183 13.918 -0.3897 1.0912 0.0793 +58520TIP3 OH285622 9.784 7.746 12.057 -0.1207 0.3900 0.0697 +58520TIP3 H185623 9.849 7.739 12.127 0.5756 -2.0639 -0.7230 +58520TIP3 H285624 9.827 7.799 11.990 0.5355 -0.0372 0.1393 +58521TIP3 OH285625 6.899 1.686 14.821 -0.0916 0.2449 0.0623 +58521TIP3 H185626 6.866 1.650 14.903 -1.2888 -0.2846 -0.6310 +58521TIP3 H285627 6.969 1.746 14.848 -0.0113 -0.4168 1.4150 +58522TIP3 OH285628 5.045 2.816 8.049 0.0084 -0.4533 -0.2407 +58522TIP3 H185629 4.958 2.802 8.013 -0.3303 -0.7117 0.6587 +58522TIP3 H285630 5.067 2.906 8.024 -0.1210 -0.6830 -1.2575 +58523TIP3 OH285631 9.918 5.969 9.654 -0.3231 0.3476 0.5574 +58523TIP3 H185632 9.931 5.934 9.742 -0.1614 -1.0855 -0.0076 +58523TIP3 H285633 9.889 5.894 9.602 1.1297 0.7572 -0.9636 +58524TIP3 OH285634 9.833 9.836 11.812 -0.5415 -0.2726 -0.6218 +58524TIP3 H185635 9.804 9.754 11.851 -2.2521 0.4380 -0.3100 +58524TIP3 H285636 9.905 9.866 11.868 -0.7443 -0.9245 -0.0026 +58525TIP3 OH285637 7.027 6.382 9.336 0.4994 0.1467 0.1784 +58525TIP3 H185638 6.968 6.337 9.276 1.6865 -1.8136 0.3679 +58525TIP3 H285639 7.042 6.319 9.407 0.6867 1.6375 1.5186 +58526TIP3 OH285640 6.046 9.615 11.461 0.0211 0.3225 0.2333 +58526TIP3 H185641 5.996 9.643 11.384 0.9439 0.1121 -0.4712 +58526TIP3 H285642 5.983 9.570 11.516 -0.5403 -0.0652 -0.7000 +58527TIP3 OH285643 0.961 2.351 10.943 0.4226 -0.3028 -0.1570 +58527TIP3 H185644 0.964 2.319 10.853 -2.4142 -0.4855 -0.2500 +58527TIP3 H285645 0.953 2.272 10.997 -2.7956 -0.0988 -0.1492 +58528TIP3 OH285646 10.593 9.741 11.367 -0.0137 0.3763 0.1512 +58528TIP3 H185647 10.580 9.751 11.462 -0.2840 -0.6978 0.2318 +58528TIP3 H285648 10.509 9.766 11.329 -0.4548 -0.8331 0.3080 +58529TIP3 OH285649 8.897 2.459 15.193 0.6714 0.1065 0.3270 +58529TIP3 H185650 8.845 2.530 15.231 -1.2957 0.0024 -1.9162 +58529TIP3 H285651 8.979 2.501 15.165 1.1271 0.6539 2.3406 +58530TIP3 OH285652 6.220 0.809 13.250 -0.0730 0.7320 -0.4488 +58530TIP3 H185653 6.216 0.899 13.219 0.8097 0.4913 -1.3585 +58530TIP3 H285654 6.242 0.758 13.171 -1.3054 -0.3707 -0.1091 +58531TIP3 OH285655 5.583 1.244 14.403 -0.0611 -0.2727 -0.0444 +58531TIP3 H185656 5.582 1.165 14.349 2.2112 -2.3676 2.6842 +58531TIP3 H285657 5.670 1.281 14.389 -0.6529 1.0809 -0.2978 +58532TIP3 OH285658 0.915 7.571 12.944 0.4905 -0.9250 -0.0799 +58532TIP3 H185659 0.916 7.513 12.868 2.0724 -0.3790 -0.5134 +58532TIP3 H285660 0.999 7.617 12.940 -0.0918 0.2935 1.0943 +58533TIP3 OH285661 8.647 8.032 11.005 -0.0715 -0.3373 0.6634 +58533TIP3 H185662 8.718 7.980 10.966 1.2151 0.8441 1.3119 +58533TIP3 H285663 8.675 8.123 10.992 -1.4138 0.1560 1.0806 +58534TIP3 OH285664 3.004 10.341 12.552 -0.1856 0.0945 -0.1120 +58534TIP3 H185665 2.918 10.311 12.524 0.8565 -0.5784 -2.9187 +58534TIP3 H285666 3.002 10.436 12.538 -0.5654 0.1347 0.1919 +58535TIP3 OH285667 9.217 1.548 12.436 -0.1643 -0.0672 0.6729 +58535TIP3 H185668 9.151 1.583 12.376 -2.3749 0.6929 3.3475 +58535TIP3 H285669 9.290 1.609 12.430 -1.3012 1.3310 0.4382 +58536TIP3 OH285670 8.865 8.032 13.465 0.1947 -0.4587 -0.4867 +58536TIP3 H185671 8.918 7.970 13.416 0.1778 -0.9422 0.0866 +58536TIP3 H285672 8.877 8.007 13.557 -1.6531 -1.1202 -0.3731 +58537TIP3 OH285673 0.283 9.982 12.622 -0.0645 -0.1172 0.2001 +58537TIP3 H185674 0.217 10.051 12.624 -1.5409 -1.3205 -2.0523 +58537TIP3 H285675 0.313 9.981 12.531 -0.0269 -2.3321 0.1788 +58538TIP3 OH285676 0.567 2.715 9.784 -0.1333 0.3472 0.2923 +58538TIP3 H185677 0.528 2.649 9.841 0.1345 0.2497 0.3652 +58538TIP3 H285678 0.661 2.698 9.789 -0.1256 0.1851 -0.3664 +58539TIP3 OH285679 6.714 5.254 9.946 -0.0465 0.7849 -0.3720 +58539TIP3 H185680 6.772 5.275 9.872 0.1483 1.7337 0.0281 +58539TIP3 H285681 6.645 5.320 9.942 0.5457 1.5211 0.9006 +58540TIP3 OH285682 10.055 8.729 10.563 -0.1167 -0.5030 -0.5606 +58540TIP3 H185683 10.053 8.654 10.503 0.8814 -0.8529 -0.1680 +58540TIP3 H285684 10.075 8.692 10.648 -0.4564 0.1239 -0.1977 +58541TIP3 OH285685 10.003 4.719 13.168 0.0899 0.5704 0.4935 +58541TIP3 H185686 9.961 4.646 13.213 -0.2686 2.0195 2.6696 +58541TIP3 H285687 9.984 4.704 13.075 0.3537 -2.2406 0.8151 +58542TIP3 OH285688 1.276 0.185 12.712 -0.3208 0.2383 0.3532 +58542TIP3 H185689 1.272 0.136 12.629 0.3262 0.5843 0.1104 +58542TIP3 H285690 1.202 0.245 12.707 -1.8284 -1.4487 1.1476 +58543TIP3 OH285691 7.577 5.706 13.694 -0.2508 0.1372 0.1094 +58543TIP3 H185692 7.554 5.619 13.662 0.1814 0.1292 -0.1745 +58543TIP3 H285693 7.568 5.700 13.789 -0.4993 -0.1335 0.0692 +58544TIP3 OH285694 10.193 4.602 10.062 -0.6682 -0.0751 0.5196 +58544TIP3 H185695 10.109 4.610 10.017 -1.0530 1.3156 1.4391 +58544TIP3 H285696 10.257 4.594 9.991 -1.4297 0.3039 -0.2312 +58545TIP3 OH285697 1.014 0.170 13.918 -0.6470 -0.3310 0.0420 +58545TIP3 H185698 1.018 0.164 13.823 -0.4306 0.2880 0.0115 +58545TIP3 H285699 1.050 0.256 13.939 -0.0640 -0.7290 0.7271 +58546TIP3 OH285700 2.792 4.870 13.222 -0.2392 -0.4763 0.3422 +58546TIP3 H185701 2.764 4.895 13.310 -1.8296 0.6978 -0.4368 +58546TIP3 H285702 2.745 4.930 13.164 2.3448 0.1847 -1.2519 +58547TIP3 OH285703 2.149 0.153 8.036 -0.0619 -0.2725 -0.1602 +58547TIP3 H185704 2.139 0.155 7.941 1.3987 1.2005 -0.3204 +58547TIP3 H285705 2.238 0.120 8.051 -0.1239 -0.1053 0.6711 +58548TIP3 OH285706 8.534 1.673 14.198 -0.2626 0.0840 -0.5443 +58548TIP3 H185707 8.513 1.642 14.110 0.1647 0.7926 -0.9006 +58548TIP3 H285708 8.449 1.695 14.236 -0.4520 -0.2636 -0.7564 +58549TIP3 OH285709 2.519 5.927 11.347 0.2083 -0.0485 0.0747 +58549TIP3 H185710 2.555 6.013 11.326 -0.6067 0.5528 1.0695 +58549TIP3 H285711 2.522 5.923 11.443 -0.4065 -0.8524 0.0632 +58550TIP3 OH285712 3.532 0.967 12.677 0.0379 -0.1103 0.2077 +58550TIP3 H185713 3.559 0.974 12.769 -2.0502 -2.3491 1.1054 +58550TIP3 H285714 3.613 0.981 12.627 0.9646 2.7491 2.2492 +58551TIP3 OH285715 9.028 3.569 10.259 -0.0386 0.2020 0.0526 +58551TIP3 H185716 9.090 3.502 10.231 -2.0814 -1.5304 -0.5097 +58551TIP3 H285717 8.998 3.539 10.345 -0.4049 0.8314 0.1514 +58552TIP3 OH285718 1.182 3.201 7.674 -0.1064 0.1091 -0.1441 +58552TIP3 H185719 1.181 3.106 7.667 -0.4804 0.1405 -0.6144 +58552TIP3 H285720 1.235 3.220 7.752 -2.2090 -0.5728 1.5459 +58553TIP3 OH285721 4.741 1.277 14.399 0.0715 0.2583 0.2751 +58553TIP3 H185722 4.755 1.270 14.494 -0.5557 0.1825 0.3631 +58553TIP3 H285723 4.675 1.346 14.390 0.5696 0.6866 -0.1420 +58554TIP3 OH285724 0.395 10.980 10.181 0.4390 0.2980 -0.5589 +58554TIP3 H185725 0.475 10.929 10.195 1.8587 2.3287 -0.9504 +58554TIP3 H285726 0.416 11.039 10.109 -0.7992 2.1115 0.4920 +58555TIP3 OH285727 0.118 4.315 12.753 0.4286 0.3722 -0.2155 +58555TIP3 H185728 0.164 4.331 12.835 1.8433 0.1560 -0.9421 +58555TIP3 H285729 0.142 4.389 12.697 -0.0208 0.1984 -0.6495 +58556TIP3 OH285730 2.719 2.501 10.591 0.4395 0.5511 -0.2812 +58556TIP3 H185731 2.691 2.535 10.505 0.4047 -0.1548 -0.5549 +58556TIP3 H285732 2.652 2.436 10.613 0.8914 0.1493 -0.0947 +58557TIP3 OH285733 3.747 3.264 14.546 -0.0327 -1.1374 -0.1446 +58557TIP3 H185734 3.739 3.227 14.634 -0.1118 -1.1548 -0.1590 +58557TIP3 H285735 3.815 3.211 14.504 -0.4356 -1.5310 -0.3048 +58558TIP3 OH285736 5.798 11.274 11.879 -0.0415 -0.0710 -0.0806 +58558TIP3 H185737 5.814 11.293 11.972 -1.5047 -1.2139 0.4583 +58558TIP3 H285738 5.869 11.318 11.833 0.6846 0.5988 1.5740 +58559TIP3 OH285739 3.192 10.584 9.075 0.6585 0.0830 0.1188 +58559TIP3 H185740 3.229 10.497 9.093 0.8034 0.2316 0.5290 +58559TIP3 H285741 3.233 10.611 8.992 0.5488 -0.2743 -0.0549 +58560TIP3 OH285742 6.741 7.397 14.378 -0.5853 -0.0817 -0.4236 +58560TIP3 H185743 6.832 7.368 14.383 -0.5596 0.1068 0.4622 +58560TIP3 H285744 6.746 7.485 14.342 -0.4720 -0.2846 -0.9172 +58561TIP3 OH285745 5.883 2.086 15.173 0.3498 0.2524 0.1660 +58561TIP3 H185746 5.944 2.069 15.102 3.7639 -1.3998 3.1601 +58561TIP3 H285747 5.866 2.000 15.212 0.5853 1.2691 2.7415 +58562TIP3 OH285748 11.439 8.956 13.085 -0.1103 0.4324 0.2382 +58562TIP3 H185749 11.492 9.035 13.095 -0.5190 0.6372 0.8829 +58562TIP3 H285750 11.495 8.895 13.037 0.4071 0.9285 0.2077 +58563TIP3 OH285751 1.882 8.638 12.952 -0.1682 0.4810 0.2454 +58563TIP3 H185752 1.844 8.700 13.015 1.2042 0.1114 1.5056 +58563TIP3 H285753 1.968 8.674 12.932 0.0227 -0.2148 -0.2207 +58564TIP3 OH285754 5.562 0.899 7.896 0.0789 0.0749 -0.3037 +58564TIP3 H185755 5.535 0.909 7.987 -0.0076 -1.9471 -0.0660 +58564TIP3 H285756 5.499 0.838 7.858 1.5220 -1.0309 -1.0279 +58565TIP3 OH285757 10.655 2.567 14.327 0.2818 -0.5347 0.2908 +58565TIP3 H185758 10.736 2.616 14.316 0.2695 -0.4385 0.6214 +58565TIP3 H285759 10.586 2.628 14.305 0.2107 -0.0818 1.6570 +58566TIP3 OH285760 1.789 9.049 13.324 -0.2719 0.2350 0.4059 +58566TIP3 H185761 1.719 9.107 13.352 1.8456 2.3189 1.7715 +58566TIP3 H285762 1.814 9.081 13.237 -0.2981 0.1642 0.3714 +58567TIP3 OH285763 5.080 3.966 11.999 -0.0838 0.3578 0.3083 +58567TIP3 H185764 5.044 4.047 11.961 -0.6236 0.5291 1.1694 +58567TIP3 H285765 5.173 3.985 12.013 0.0485 0.4218 -0.5490 +58568TIP3 OH285766 5.762 2.920 12.123 0.3398 -0.1398 0.2137 +58568TIP3 H185767 5.747 3.007 12.087 -0.1961 1.0814 3.1035 +58568TIP3 H285768 5.844 2.927 12.172 -0.2258 -0.9033 1.3406 +58569TIP3 OH285769 2.663 10.969 11.418 -0.1127 -0.1641 0.3486 +58569TIP3 H185770 2.670 11.045 11.476 1.9570 0.9717 -1.2316 +58569TIP3 H285771 2.740 10.916 11.439 0.2859 -0.0844 -0.8506 +58570TIP3 OH285772 8.192 0.296 8.516 -0.3842 -0.9227 0.0618 +58570TIP3 H185773 8.269 0.263 8.562 0.2454 -0.3190 -0.5271 +58570TIP3 H285774 8.157 0.365 8.572 0.3476 -0.2256 -0.3209 +58571TIP3 OH285775 4.551 6.495 10.808 0.4323 -0.1158 -0.4253 +58571TIP3 H185776 4.498 6.424 10.773 0.0714 0.6814 -1.5512 +58571TIP3 H285777 4.580 6.463 10.894 -3.1958 0.0119 1.0565 +58572TIP3 OH285778 3.632 5.702 8.608 0.0614 0.4512 -0.4453 +58572TIP3 H185779 3.707 5.743 8.565 -0.1830 1.1034 -0.2558 +58572TIP3 H285780 3.668 5.664 8.688 0.3975 -0.2197 -0.9015 +58573TIP3 OH285781 11.098 4.784 10.362 0.2582 0.0613 -0.0807 +58573TIP3 H185782 11.123 4.699 10.400 -2.1520 -0.9324 -0.5469 +58573TIP3 H285783 11.101 4.845 10.435 -0.6789 -1.0264 0.9058 +58574TIP3 OH285784 2.258 0.414 14.603 -0.0327 0.0278 0.6042 +58574TIP3 H185785 2.262 0.477 14.675 1.9925 0.1748 0.4308 +58574TIP3 H285786 2.283 0.331 14.643 1.7957 0.2409 -0.0102 +58575TIP3 OH285787 4.483 11.373 14.317 -0.4854 0.1082 -0.5069 +58575TIP3 H185788 4.415 11.434 14.287 0.0638 -0.0650 -2.2109 +58575TIP3 H285789 4.498 11.396 14.409 -2.2678 0.6757 -0.3177 +58576TIP3 OH285790 7.275 7.087 13.780 0.0207 -0.5641 -0.3610 +58576TIP3 H185791 7.275 7.084 13.684 1.7923 2.9282 -0.6224 +58576TIP3 H285792 7.213 7.157 13.802 -1.8721 -2.6248 1.2468 +58577TIP3 OH285793 5.338 9.463 11.859 -0.2085 0.3447 0.3329 +58577TIP3 H185794 5.271 9.400 11.832 -0.2803 1.0605 -1.2924 +58577TIP3 H285795 5.421 9.421 11.836 -0.2457 0.7215 -0.5179 +58578TIP3 OH285796 0.516 2.923 10.802 -0.0866 0.0162 -0.0383 +58578TIP3 H185797 0.583 2.874 10.850 -0.8860 -1.9940 -0.8631 +58578TIP3 H285798 0.434 2.902 10.846 -0.2925 2.2150 0.7759 +58579TIP3 OH285799 4.731 0.797 12.447 -0.7767 0.0899 0.4150 +58579TIP3 H185800 4.636 0.810 12.450 -0.7587 1.0477 -1.3130 +58579TIP3 H285801 4.767 0.885 12.441 0.1166 -0.3052 -0.3989 +58580TIP3 OH285802 10.041 2.420 12.707 0.3031 -0.2181 -0.5010 +58580TIP3 H185803 10.016 2.449 12.619 0.6786 -1.0458 -0.8872 +58580TIP3 H285804 9.965 2.440 12.762 -0.9568 -2.0554 -1.5039 +58581TIP3 OH285805 6.102 3.189 11.773 0.1871 -0.2208 0.3685 +58581TIP3 H185806 6.019 3.206 11.817 0.6409 1.0786 0.7758 +58581TIP3 H285807 6.160 3.259 11.804 0.8652 0.0484 -1.3886 +58582TIP3 OH285808 3.003 4.113 14.500 0.4316 0.2895 0.4625 +58582TIP3 H185809 2.923 4.151 14.536 0.2446 -1.1050 1.5906 +58582TIP3 H285810 2.974 4.035 14.452 1.0187 0.3271 0.0281 +58583TIP3 OH285811 4.306 1.078 8.651 0.7244 0.2175 -0.2180 +58583TIP3 H185812 4.349 1.045 8.572 -1.1848 0.2069 -1.3116 +58583TIP3 H285813 4.294 1.172 8.635 0.2848 0.2077 0.0286 +58584TIP3 OH285814 7.995 2.799 12.492 -0.1001 0.4289 0.2293 +58584TIP3 H185815 7.952 2.777 12.410 -0.3962 2.7527 -0.3262 +58584TIP3 H285816 8.086 2.819 12.468 -0.5605 2.6448 0.1348 +58585TIP3 OH285817 7.468 0.574 14.338 0.6778 -0.1243 -0.6838 +58585TIP3 H185818 7.429 0.577 14.425 1.3314 -2.8779 -0.1765 +58585TIP3 H285819 7.547 0.627 14.346 1.2953 -1.1756 0.7829 +58586TIP3 OH285820 6.597 8.857 11.110 -0.1171 -0.1101 0.3073 +58586TIP3 H185821 6.618 8.943 11.144 -1.4816 -0.6206 2.6235 +58586TIP3 H285822 6.666 8.800 11.145 -0.2442 -0.2574 0.3201 +58587TIP3 OH285823 0.121 3.358 10.843 0.2394 0.3891 -0.6014 +58587TIP3 H185824 0.037 3.325 10.875 2.0965 -0.3816 4.4316 +58587TIP3 H285825 0.124 3.449 10.875 1.7257 0.0042 0.4432 +58588TIP3 OH285826 4.615 3.535 10.033 -0.0415 0.1069 -0.6131 +58588TIP3 H185827 4.578 3.606 9.981 0.3899 2.4879 2.0904 +58588TIP3 H285828 4.691 3.505 9.983 0.3354 2.2359 -1.4032 +58589TIP3 OH285829 4.078 10.511 13.557 -0.2869 -0.2123 -0.1549 +58589TIP3 H185830 4.116 10.597 13.540 -1.4633 0.3872 0.1669 +58589TIP3 H285831 4.072 10.506 13.652 -2.8178 0.5749 -0.1865 +58590TIP3 OH285832 7.778 10.459 13.541 0.0367 0.0518 0.2838 +58590TIP3 H185833 7.822 10.374 13.541 1.4087 0.6731 -1.8669 +58590TIP3 H285834 7.688 10.439 13.563 0.5897 -1.8039 1.0376 +58591TIP3 OH285835 4.825 0.595 14.847 -0.0708 -0.0313 -0.1666 +58591TIP3 H185836 4.919 0.612 14.840 0.0919 -0.7162 0.2317 +58591TIP3 H285837 4.805 0.610 14.940 -0.0089 -1.4724 0.1093 +58592TIP3 OH285838 9.235 1.973 9.435 0.2635 -0.4422 0.1211 +58592TIP3 H185839 9.173 2.026 9.386 -0.6333 -1.4676 0.0950 +58592TIP3 H285840 9.192 1.888 9.445 2.1825 -1.6325 -1.0437 +58593TIP3 OH285841 6.964 8.244 8.531 0.0101 0.8250 0.8535 +58593TIP3 H185842 6.872 8.228 8.552 -0.1144 -0.5472 -0.4937 +58593TIP3 H285843 6.961 8.311 8.462 0.2167 2.7345 2.6126 +58594TIP3 OH285844 7.589 2.055 10.600 -0.4812 -0.3051 0.1783 +58594TIP3 H185845 7.637 2.085 10.678 -0.4370 -0.6070 0.2725 +58594TIP3 H285846 7.647 1.989 10.561 -1.5014 -1.8950 1.2086 +58595TIP3 OH285847 5.470 3.338 8.989 0.4326 0.6135 -0.1443 +58595TIP3 H185848 5.471 3.433 8.979 -1.1472 0.7498 0.6719 +58595TIP3 H285849 5.444 3.305 8.903 2.6621 0.7652 -0.9508 +58596TIP3 OH285850 7.404 1.008 8.628 -0.0072 -0.0482 0.2244 +58596TIP3 H185851 7.315 1.031 8.655 -0.4576 -0.0381 -1.1536 +58596TIP3 H285852 7.393 0.928 8.575 1.0216 -1.0311 1.4224 +58597TIP3 OH285853 1.402 8.469 13.839 0.4621 -0.1889 -0.0870 +58597TIP3 H185854 1.448 8.477 13.755 -0.8657 -2.2417 -1.0970 +58597TIP3 H285855 1.309 8.478 13.816 0.1649 2.0221 1.6237 +58598TIP3 OH285856 7.805 2.758 10.163 -0.1244 0.9280 -0.0956 +58598TIP3 H185857 7.719 2.744 10.205 0.6767 -0.8312 1.0916 +58598TIP3 H285858 7.799 2.710 10.081 -0.8662 2.3416 -0.9037 +58599TIP3 OH285859 9.253 4.068 13.101 -0.4432 0.6364 -0.1630 +58599TIP3 H185860 9.200 3.988 13.094 -1.2168 0.8999 1.8123 +58599TIP3 H285861 9.337 4.046 13.061 -0.4573 -1.3579 0.7934 +58600TIP3 OH285862 10.396 10.692 14.425 0.1709 0.3943 0.0048 +58600TIP3 H185863 10.370 10.710 14.516 -0.0854 -0.6511 0.1499 +58600TIP3 H285864 10.335 10.626 14.395 0.9098 -0.0414 -0.5828 +58601TIP3 OH285865 7.677 10.836 12.301 0.5553 0.4500 0.0561 +58601TIP3 H185866 7.599 10.892 12.299 1.5418 1.9309 0.8627 +58601TIP3 H285867 7.644 10.750 12.328 -0.9049 0.8213 -0.4599 +58602TIP3 OH285868 10.680 10.856 14.267 0.2572 0.0558 -0.1581 +58602TIP3 H185869 10.686 10.865 14.362 1.2241 0.1696 -0.2250 +58602TIP3 H285870 10.700 10.943 14.233 1.8876 -0.4318 -0.5203 +58603TIP3 OH285871 6.475 10.591 12.639 0.1754 0.4279 0.4206 +58603TIP3 H185872 6.470 10.685 12.654 2.4867 1.0880 -2.0271 +58603TIP3 H285873 6.385 10.563 12.626 -0.8257 1.7374 3.5639 +58604TIP3 OH285874 4.488 10.547 13.073 0.1449 0.0149 -0.3942 +58604TIP3 H185875 4.403 10.554 13.116 0.9153 -1.3739 1.4898 +58604TIP3 H285876 4.529 10.632 13.086 -0.1403 0.0105 0.5626 +58605TIP3 OH285877 0.302 4.269 9.704 0.3792 0.6409 -0.0315 +58605TIP3 H185878 0.331 4.226 9.785 0.8676 2.5517 0.8622 +58605TIP3 H285879 0.289 4.360 9.729 0.3524 1.2407 -2.0847 +58606TIP3 OH285880 3.345 8.883 11.257 0.2314 0.0197 0.1352 +58606TIP3 H185881 3.339 8.839 11.342 0.1659 1.9628 1.1900 +58606TIP3 H285882 3.254 8.897 11.231 0.2557 0.0382 0.0601 +58607TIP3 OH285883 5.880 8.224 13.642 0.4704 0.0348 0.0841 +58607TIP3 H185884 5.881 8.264 13.555 -0.7035 1.3272 0.6453 +58607TIP3 H285885 5.888 8.130 13.624 1.0605 0.3240 -1.3690 +58608TIP3 OH285886 11.288 4.554 13.596 -0.0532 -0.2522 0.1743 +58608TIP3 H185887 11.295 4.617 13.668 -1.6751 -0.6518 0.7260 +58608TIP3 H285888 11.304 4.469 13.637 -2.6995 -0.6714 0.4988 +58609TIP3 OH285889 10.575 9.886 9.979 -0.2283 0.4092 0.3824 +58609TIP3 H185890 10.538 9.959 9.929 1.0959 1.4035 0.7994 +58609TIP3 H285891 10.523 9.883 10.060 -1.1652 -0.0063 -0.2178 +58610TIP3 OH285892 5.526 6.675 11.221 0.6285 -0.3016 0.2445 +58610TIP3 H185893 5.559 6.725 11.146 1.7698 -0.6632 0.4817 +58610TIP3 H285894 5.591 6.690 11.290 0.7932 -1.7871 0.4403 +58611TIP3 OH285895 1.034 11.396 11.692 -0.1456 -0.0860 0.0617 +58611TIP3 H185896 1.124 11.387 11.722 -0.4969 -0.7501 0.9568 +58611TIP3 H285897 1.042 11.411 11.598 0.9171 0.6184 0.2442 +58612TIP3 OH285898 8.510 2.040 13.249 0.3577 0.0993 -0.0574 +58612TIP3 H185899 8.557 2.108 13.298 0.7041 0.1773 -0.4890 +58612TIP3 H285900 8.493 2.079 13.163 -0.3782 0.0176 0.0424 +58613TIP3 OH285901 11.109 8.659 11.751 0.3154 -0.0091 0.6872 +58613TIP3 H185902 11.083 8.636 11.662 -0.7189 -0.3331 1.0619 +58613TIP3 H285903 11.197 8.622 11.760 0.7054 0.6118 -0.4105 +58614TIP3 OH285904 6.208 1.250 10.894 -0.5708 -0.3535 0.0799 +58614TIP3 H185905 6.117 1.272 10.874 -0.4933 0.0955 0.1899 +58614TIP3 H285906 6.202 1.189 10.967 -0.7591 1.3603 1.5961 +58615TIP3 OH285907 2.833 2.876 10.840 -0.6193 -0.2873 -0.0501 +58615TIP3 H185908 2.871 2.818 10.906 2.0102 2.2856 0.9183 +58615TIP3 H285909 2.894 2.872 10.766 -0.5253 0.9563 -0.0704 +58616TIP3 OH285910 8.840 0.607 13.420 -0.0545 -0.0326 -0.3555 +58616TIP3 H185911 8.934 0.620 13.407 0.1884 -1.6011 -0.3871 +58616TIP3 H285912 8.799 0.651 13.345 0.8458 -1.7762 -1.9420 +58617TIP3 OH285913 8.429 11.355 12.948 0.3844 0.2001 -0.6018 +58617TIP3 H185914 8.373 11.410 13.003 -0.3647 -1.8985 0.8488 +58617TIP3 H285915 8.372 11.284 12.918 1.9019 -1.2095 -0.2709 +58618TIP3 OH285916 2.459 8.420 10.123 -0.2285 -0.1241 -0.3567 +58618TIP3 H185917 2.405 8.478 10.176 -0.9756 -1.5083 0.4436 +58618TIP3 H285918 2.494 8.356 10.185 1.0903 -0.1751 -1.1166 +58619TIP3 OH285919 3.906 2.962 13.645 0.1045 0.0773 -0.6922 +58619TIP3 H185920 3.909 3.046 13.691 -0.0702 -0.4966 0.3913 +58619TIP3 H285921 3.822 2.964 13.598 -0.8286 -0.2695 0.8942 +58620TIP3 OH285922 8.877 0.370 7.774 0.3132 -0.2309 0.2037 +58620TIP3 H185923 8.926 0.405 7.848 0.0786 1.3839 -0.3792 +58620TIP3 H285924 8.914 0.413 7.697 -2.3037 1.4739 -0.2226 +58621TIP3 OH285925 11.353 9.191 8.135 -0.2292 -0.7086 -0.4952 +58621TIP3 H185926 11.299 9.253 8.185 0.6311 0.2217 -0.6827 +58621TIP3 H285927 11.304 9.176 8.055 -0.3313 -0.0542 -0.5629 +58622TIP3 OH285928 10.043 2.859 13.667 0.3214 0.2784 0.0774 +58622TIP3 H185929 9.948 2.854 13.664 -0.1337 2.8034 3.6810 +58622TIP3 H285930 10.064 2.949 13.642 1.5046 0.4388 1.5003 +58623TIP3 OH285931 5.465 10.554 14.530 0.1621 -0.6208 0.5110 +58623TIP3 H185932 5.482 10.627 14.589 -0.5779 -0.9074 1.1016 +58623TIP3 H285933 5.460 10.477 14.587 1.1599 -1.1766 -0.1272 +58624TIP3 OH285934 8.461 4.154 7.987 -0.5893 0.0291 0.7124 +58624TIP3 H185935 8.454 4.074 7.935 -2.5306 0.6133 -0.0114 +58624TIP3 H285936 8.371 4.175 8.011 -0.0710 1.7786 1.2511 +58625TIP3 OH285937 10.712 0.356 7.766 0.1136 -0.2364 -0.7225 +58625TIP3 H185938 10.784 0.304 7.729 0.8636 0.0659 0.2840 +58625TIP3 H285939 10.656 0.375 7.691 0.9605 -0.6700 -1.4876 +58626TIP3 OH285940 6.787 5.914 12.277 -0.1175 0.5929 -0.0021 +58626TIP3 H185941 6.729 5.839 12.292 0.0613 0.0190 -1.8384 +58626TIP3 H285942 6.739 5.969 12.215 1.2734 0.0279 -1.6830 +58627TIP3 OH285943 10.335 2.122 10.673 0.4392 -0.4993 -0.0595 +58627TIP3 H185944 10.426 2.124 10.701 1.2676 0.8611 -2.5255 +58627TIP3 H285945 10.307 2.213 10.675 -0.8681 -0.8947 0.6121 +58628TIP3 OH285946 1.098 7.556 9.353 0.3607 0.4537 0.6084 +58628TIP3 H185947 1.014 7.554 9.307 0.7643 0.2823 -0.1302 +58628TIP3 H285948 1.152 7.616 9.302 1.1403 -0.4985 0.2892 +58629TIP3 OH285949 3.584 0.490 13.701 -0.1786 0.1310 0.3257 +58629TIP3 H185950 3.509 0.457 13.651 -1.6303 -1.1102 3.0779 +58629TIP3 H285951 3.657 0.436 13.673 -1.4926 -2.2960 1.2096 +58630TIP3 OH285952 9.532 6.160 10.578 0.5466 0.1029 -0.4346 +58630TIP3 H185953 9.447 6.120 10.598 0.2579 1.2903 0.8377 +58630TIP3 H285954 9.511 6.250 10.553 1.2203 -0.3509 -2.9183 +58631TIP3 OH285955 2.349 3.354 12.088 0.6206 0.1845 -0.3966 +58631TIP3 H185956 2.321 3.409 12.015 -0.8309 0.8846 0.6389 +58631TIP3 H285957 2.394 3.415 12.148 -3.4507 1.1118 2.1444 +58632TIP3 OH285958 10.333 3.339 10.457 -0.1236 -0.0027 0.2768 +58632TIP3 H185959 10.427 3.334 10.437 0.0771 0.6913 1.0181 +58632TIP3 H285960 10.324 3.419 10.508 -0.7519 -1.2566 2.2492 +58633TIP3 OH285961 0.969 0.649 14.780 0.8465 -0.1840 -0.6475 +58633TIP3 H185962 0.985 0.727 14.833 1.7237 -1.4177 0.9964 +58633TIP3 H285963 0.890 0.610 14.817 0.8445 -0.4786 -0.9560 +58634TIP3 OH285964 8.976 8.981 14.701 0.2421 -0.3590 0.4491 +58634TIP3 H185965 8.950 8.970 14.609 0.5452 -0.1702 0.3402 +58634TIP3 H285966 8.967 8.893 14.739 1.0403 -0.6380 -0.0021 +58635TIP3 OH285967 8.693 9.819 9.438 0.7434 0.5110 0.2184 +58635TIP3 H185968 8.695 9.912 9.464 0.7503 0.8500 -0.9221 +58635TIP3 H285969 8.631 9.778 9.498 -2.4741 2.0840 -1.7425 +58636TIP3 OH285970 10.945 6.765 9.639 -0.0839 0.4488 -0.0420 +58636TIP3 H185971 10.973 6.726 9.556 1.9079 -0.2198 0.8685 +58636TIP3 H285972 10.899 6.845 9.615 -2.0463 -1.1240 -1.8741 +58637TIP3 OH285973 3.108 11.015 11.320 0.4307 -0.0929 0.6672 +58637TIP3 H185974 3.164 11.064 11.259 0.0079 1.1099 1.2090 +58637TIP3 H285975 3.079 11.081 11.384 -2.3479 -0.4582 -0.1015 +58638TIP3 OH285976 1.304 0.262 8.270 -0.2244 -0.2103 0.0015 +58638TIP3 H185977 1.359 0.185 8.286 0.3033 -0.1363 -1.3164 +58638TIP3 H285978 1.339 0.300 8.190 -1.1158 0.8409 0.0905 +58639TIP3 OH285979 4.678 6.647 14.012 -0.2337 0.1851 -0.9657 +58639TIP3 H185980 4.765 6.679 13.990 0.1762 -0.5624 -0.4910 +58639TIP3 H285981 4.669 6.664 14.106 -1.3243 1.8902 -1.3439 +58640TIP3 OH285982 6.834 4.219 13.455 -0.4170 -0.6475 -0.3157 +58640TIP3 H185983 6.747 4.203 13.417 -1.2664 3.9846 -0.9114 +58640TIP3 H285984 6.891 4.235 13.380 0.2973 -1.0586 0.1327 +58641TIP3 OH285985 1.007 2.445 11.392 0.1554 -0.3064 -0.2497 +58641TIP3 H185986 0.922 2.432 11.350 -0.2891 -0.0108 0.5317 +58641TIP3 H285987 1.006 2.386 11.467 0.7578 -0.5010 -0.3876 +58642TIP3 OH285988 9.313 3.536 14.751 -0.2232 0.1863 0.0086 +58642TIP3 H185989 9.328 3.508 14.661 0.4136 1.0700 -0.1738 +58642TIP3 H285990 9.357 3.470 14.804 -0.3873 -0.2023 -0.3282 +58643TIP3 OH285991 2.463 1.750 11.388 -0.0971 0.0533 -0.2429 +58643TIP3 H185992 2.413 1.776 11.465 0.0874 3.6323 -1.1277 +58643TIP3 H285993 2.554 1.750 11.417 -0.1023 0.4969 -0.2152 +58644TIP3 OH285994 3.335 3.957 8.153 -0.5482 -0.1104 0.5529 +58644TIP3 H185995 3.254 3.907 8.152 -0.1534 -0.8395 2.0825 +58644TIP3 H285996 3.312 4.040 8.196 -0.1447 -1.0508 2.7213 +58645TIP3 OH285997 6.278 1.624 13.320 0.5858 0.0687 0.3127 +58645TIP3 H185998 6.295 1.709 13.280 2.4656 0.2817 1.4240 +58645TIP3 H285999 6.307 1.560 13.255 2.8383 0.3988 0.8811 +58646TIP3 OH286000 0.867 6.916 14.598 0.2050 0.8026 0.3975 +58646TIP3 H186001 0.919 6.835 14.591 0.6583 1.2116 -1.4574 +58646TIP3 H286002 0.931 6.986 14.586 -0.1462 1.4856 2.2379 +58647TIP3 OH286003 6.436 5.046 9.858 0.0859 -0.0956 0.1759 +58647TIP3 H186004 6.525 5.077 9.868 -0.6227 2.0142 0.4968 +58647TIP3 H286005 6.398 5.101 9.790 -0.9814 -0.9336 0.0477 +58648TIP3 OH286006 5.782 3.906 10.458 0.6168 -0.0743 -0.0843 +58648TIP3 H186007 5.868 3.948 10.459 0.5848 0.0712 2.0832 +58648TIP3 H286008 5.782 3.851 10.536 -0.7433 -1.1956 -0.8390 +58649TIP3 OH286009 11.546 7.753 11.539 -0.5717 -0.8849 -0.2164 +58649TIP3 H186010 11.632 7.738 11.578 -0.9015 -0.5674 0.6720 +58649TIP3 H286011 11.521 7.841 11.568 -1.1605 -0.9426 -0.5272 +58650TIP3 OH286012 8.911 5.319 8.292 -0.2207 0.0872 -0.2724 +58650TIP3 H186013 8.824 5.356 8.275 -0.6518 0.0332 1.6108 +58650TIP3 H286014 8.909 5.234 8.249 -0.4744 0.7767 -1.6832 +58651TIP3 OH286015 1.193 8.497 12.741 0.0498 0.4166 -0.6996 +58651TIP3 H186016 1.210 8.546 12.821 0.3617 -0.1771 -0.3940 +58651TIP3 H286017 1.201 8.561 12.670 0.2553 0.8403 -0.2920 +58652TIP3 OH286018 7.881 1.577 12.218 0.1422 0.1339 0.3152 +58652TIP3 H186019 7.787 1.574 12.200 0.0633 -0.1426 0.7600 +58652TIP3 H286020 7.915 1.495 12.181 0.4322 0.8251 -1.0271 +58653TIP3 OH286021 6.115 9.443 10.075 0.1584 -0.0107 -0.2826 +58653TIP3 H186022 6.055 9.460 10.148 -1.0076 -1.2229 -0.9099 +58653TIP3 H286023 6.198 9.482 10.102 0.3248 -2.0348 2.5520 +58654TIP3 OH286024 9.213 3.661 13.966 0.1628 0.1390 -0.4128 +58654TIP3 H186025 9.304 3.661 13.993 0.4131 -0.2862 -1.2341 +58654TIP3 H286026 9.179 3.577 13.995 -0.6084 1.1301 1.8747 +58655TIP3 OH286027 8.522 11.366 8.334 0.5093 -0.7524 0.1142 +58655TIP3 H186028 8.566 11.394 8.415 0.8345 0.5130 -0.4679 +58655TIP3 H286029 8.580 11.300 8.297 0.8156 -0.6875 0.4719 +58656TIP3 OH286030 8.598 1.223 8.213 -0.1745 -0.3117 0.0679 +58656TIP3 H186031 8.519 1.275 8.226 0.1419 0.8050 -2.1266 +58656TIP3 H286032 8.638 1.219 8.300 -1.0140 1.7822 0.6084 +58657TIP3 OH286033 1.293 3.397 12.371 0.7232 0.3775 0.3833 +58657TIP3 H186034 1.265 3.313 12.407 0.5381 0.4943 0.5153 +58657TIP3 H286035 1.377 3.415 12.415 0.9165 0.1190 0.1285 +58658TIP3 OH286036 7.478 5.772 11.953 -0.1505 0.0425 -0.0797 +58658TIP3 H186037 7.399 5.751 11.903 0.9309 -1.6028 -1.1504 +58658TIP3 H286038 7.502 5.690 11.996 0.1474 0.9025 1.4987 +58659TIP3 OH286039 7.377 10.113 13.286 0.5078 -0.2039 0.2840 +58659TIP3 H186040 7.466 10.142 13.267 0.0740 0.8404 -0.2505 +58659TIP3 H286041 7.321 10.168 13.231 -0.4498 -1.1468 0.2584 +58660TIP3 OH286042 0.821 5.998 13.317 -0.0664 -0.7687 0.0723 +58660TIP3 H186043 0.730 6.014 13.293 0.9634 2.1612 -2.5560 +58660TIP3 H286044 0.855 6.084 13.341 2.0940 -1.7298 0.7178 +58661TIP3 OH286045 10.058 8.488 10.439 0.2059 0.5565 -0.3198 +58661TIP3 H186046 10.068 8.468 10.346 0.3259 -0.8059 -0.0358 +58661TIP3 H286047 10.138 8.454 10.479 0.2715 1.3663 0.2523 +58662TIP3 OH286048 7.171 6.273 14.256 -0.3436 -0.0585 0.5674 +58662TIP3 H186049 7.240 6.240 14.198 0.4617 0.6764 1.0671 +58662TIP3 H286050 7.091 6.264 14.206 0.1605 -0.6595 -0.1514 +58663TIP3 OH286051 4.854 1.200 12.755 0.3713 0.1390 -0.0256 +58663TIP3 H186052 4.880 1.290 12.775 1.2413 -0.1248 0.0713 +58663TIP3 H286053 4.929 1.163 12.708 -0.4788 -0.1496 -1.2069 +58664TIP3 OH286054 2.606 8.788 14.475 -0.2812 -0.5579 0.3191 +58664TIP3 H186055 2.536 8.748 14.424 -1.0370 0.0227 0.8690 +58664TIP3 H286056 2.616 8.730 14.551 -0.8654 -0.1321 0.7386 +58665TIP3 OH286057 0.328 6.114 13.344 0.4052 0.3668 0.1359 +58665TIP3 H186058 0.298 6.163 13.420 -0.9732 -0.4810 0.1676 +58665TIP3 H286059 0.289 6.027 13.354 -0.9038 0.6004 -2.1560 +58666TIP3 OH286060 7.069 11.225 14.890 -0.2484 0.0319 -0.0496 +58666TIP3 H186061 7.004 11.296 14.881 -0.7038 -0.3660 0.0634 +58666TIP3 H286062 7.097 11.230 14.981 0.1376 0.4218 -0.1847 +58667TIP3 OH286063 8.610 1.558 12.786 0.0620 0.0142 0.0508 +58667TIP3 H186064 8.522 1.529 12.759 0.6065 -0.3410 -1.4807 +58667TIP3 H286065 8.650 1.480 12.823 0.3370 -0.3282 -0.9245 +58668TIP3 OH286066 6.557 2.288 7.726 0.0369 -0.2922 -0.1244 +58668TIP3 H186067 6.621 2.237 7.678 -1.4121 0.1394 -2.7030 +58668TIP3 H286068 6.589 2.378 7.721 -0.4860 -0.1450 -0.9758 +58669TIP3 OH286069 6.179 4.737 10.997 0.4546 0.6157 0.3115 +58669TIP3 H186070 6.208 4.828 10.990 0.5423 0.5072 -0.9363 +58669TIP3 H286071 6.084 4.741 10.988 0.4213 0.6167 0.6477 +58670TIP3 OH286072 2.705 3.332 12.354 -0.0376 0.7891 0.6650 +58670TIP3 H186073 2.793 3.338 12.393 -1.2070 0.1433 3.6677 +58670TIP3 H286074 2.659 3.409 12.387 -0.6681 1.0934 -0.8427 +58671TIP3 OH286075 8.702 2.373 10.143 0.0814 0.1136 0.2945 +58671TIP3 H186076 8.694 2.278 10.136 0.7305 0.1101 -0.4678 +58671TIP3 H286077 8.795 2.390 10.132 0.0260 0.8121 0.8564 +58672TIP3 OH286078 1.221 1.283 14.240 0.3747 0.4526 -0.3440 +58672TIP3 H186079 1.205 1.256 14.149 0.2972 2.0493 -0.8385 +58672TIP3 H286080 1.277 1.214 14.276 -0.1156 -0.5357 -1.3942 +58673TIP3 OH286081 1.287 10.551 10.925 -0.1061 -0.5107 -0.9693 +58673TIP3 H186082 1.291 10.638 10.963 1.3793 -0.3203 -1.4839 +58673TIP3 H286083 1.197 10.522 10.940 -0.3167 0.6454 0.2088 +58674TIP3 OH286084 7.805 5.483 11.615 -0.5077 0.6102 -0.0924 +58674TIP3 H186085 7.716 5.485 11.650 -0.5599 1.1473 -0.2421 +58674TIP3 H286086 7.799 5.428 11.537 -0.8932 1.3130 -0.5724 +58675TIP3 OH286087 3.409 2.296 8.183 0.6954 0.3507 0.8392 +58675TIP3 H186088 3.452 2.224 8.137 1.4461 1.0242 0.4527 +58675TIP3 H286089 3.435 2.374 8.134 1.2438 1.0579 2.2194 +58676TIP3 OH286090 2.780 6.171 12.321 0.2334 0.0668 0.4889 +58676TIP3 H186091 2.733 6.245 12.360 0.8077 0.4027 0.5600 +58676TIP3 H286092 2.713 6.104 12.309 -0.3230 0.6350 0.3251 +58677TIP3 OH286093 2.098 0.778 9.116 -0.1692 0.4940 -0.1453 +58677TIP3 H186094 2.069 0.711 9.178 -1.0628 1.0149 0.0062 +58677TIP3 H286095 2.193 0.764 9.109 -0.4414 -1.2873 -0.7134 +58678TIP3 OH286096 8.577 6.474 8.919 -0.5519 -0.0341 0.1024 +58678TIP3 H186097 8.617 6.446 9.002 -0.1141 2.7374 0.9293 +58678TIP3 H286098 8.516 6.403 8.897 0.7834 -1.7871 1.7068 +58679TIP3 OH286099 1.872 5.327 9.762 0.4197 0.3873 1.4003 +58679TIP3 H186100 1.779 5.332 9.784 0.4444 -0.6783 1.7879 +58679TIP3 H286101 1.899 5.240 9.791 1.5050 0.6274 1.1471 +58680TIP3 OH286102 3.060 3.517 11.759 -0.2467 0.5880 -0.2899 +58680TIP3 H186103 3.105 3.499 11.677 -1.5988 0.2344 -0.9837 +58680TIP3 H286104 3.014 3.436 11.780 -1.3821 1.2397 -0.1517 +58681TIP3 OH286105 11.211 9.425 13.353 -0.4066 0.2360 0.6136 +58681TIP3 H186106 11.205 9.404 13.259 -1.5078 -0.0618 0.7347 +58681TIP3 H286107 11.189 9.518 13.358 -0.7463 0.1564 0.6148 +58682TIP3 OH286108 8.636 7.800 9.879 -0.2177 -0.4608 0.3916 +58682TIP3 H186109 8.674 7.799 9.967 -0.1551 -2.6879 0.3950 +58682TIP3 H286110 8.654 7.888 9.847 2.0298 -0.3710 1.6463 +58683TIP3 OH286111 1.860 1.922 9.971 0.1960 0.1604 -0.1573 +58683TIP3 H186112 1.804 1.996 9.948 -0.7500 0.1268 1.8739 +58683TIP3 H286113 1.870 1.874 9.888 -0.5737 1.6188 -1.1392 +58684TIP3 OH286114 4.542 9.537 14.401 0.1421 -0.0705 0.3142 +58684TIP3 H186115 4.547 9.524 14.496 1.6647 0.0674 0.2884 +58684TIP3 H286116 4.624 9.500 14.368 -1.4213 -2.4124 -1.2697 +58685TIP3 OH286117 1.614 5.915 9.289 -0.0208 -0.0695 0.0495 +58685TIP3 H186118 1.640 5.825 9.310 1.8767 0.6328 0.9174 +58685TIP3 H286119 1.568 5.907 9.205 -2.6088 -2.1934 1.5074 +58686TIP3 OH286120 10.887 11.030 9.063 0.2946 0.0129 -0.3710 +58686TIP3 H186121 10.964 10.980 9.092 0.3522 -0.9762 -2.1086 +58686TIP3 H286122 10.821 10.963 9.044 -0.2614 0.7255 -0.9862 +58687TIP3 OH286123 5.312 2.006 12.858 -0.2518 0.2374 0.3069 +58687TIP3 H186124 5.303 2.093 12.895 -0.2801 -0.1556 1.2499 +58687TIP3 H286125 5.245 1.954 12.901 -1.7610 0.2379 -1.8808 +58688TIP3 OH286126 5.491 10.347 9.646 0.2407 -0.0764 -0.0210 +58688TIP3 H186127 5.444 10.285 9.702 0.2673 1.0706 1.3047 +58688TIP3 H286128 5.422 10.405 9.613 0.3710 -0.1067 -0.3537 +58689TIP3 OH286129 1.919 4.598 10.131 0.1188 0.2326 -0.6879 +58689TIP3 H186130 1.921 4.626 10.222 1.9698 -0.9739 -0.2866 +58689TIP3 H286131 1.933 4.503 10.135 -1.5682 -0.1279 -2.1581 +58690TIP3 OH286132 9.969 2.757 9.534 -0.0764 0.0439 0.1989 +58690TIP3 H186133 9.986 2.723 9.622 0.6793 -1.8077 -0.5946 +58690TIP3 H286134 9.999 2.687 9.476 -0.3583 1.3090 -1.5421 +58691TIP3 OH286135 9.298 8.677 12.234 -0.2278 -0.5362 0.0424 +58691TIP3 H186136 9.390 8.653 12.238 -0.1267 -0.1647 -0.0657 +58691TIP3 H286137 9.278 8.685 12.141 -0.2678 -0.2305 0.0751 +58692TIP3 OH286138 7.160 6.519 11.506 -0.2247 0.1734 0.2293 +58692TIP3 H186139 7.098 6.592 11.503 -1.3706 -0.7052 1.6005 +58692TIP3 H286140 7.230 6.549 11.564 -0.4773 0.3350 0.4519 +58693TIP3 OH286141 6.192 11.407 12.350 -0.2285 0.0311 0.6044 +58693TIP3 H186142 6.140 11.401 12.430 -4.5842 0.9298 -1.8508 +58693TIP3 H286143 6.216 11.500 12.346 -1.3880 0.3338 0.1793 +58694TIP3 OH286144 5.665 1.934 13.402 0.1136 -0.0532 0.2268 +58694TIP3 H186145 5.758 1.919 13.420 0.4296 -0.3257 -1.4931 +58694TIP3 H286146 5.624 1.848 13.416 0.3005 -0.1817 -0.0046 +58695TIP3 OH286147 11.043 0.166 8.152 0.3641 -0.5090 -0.1604 +58695TIP3 H186148 10.960 0.122 8.170 -0.2043 0.5761 -0.0280 +58695TIP3 H286149 11.073 0.128 8.070 0.1860 -1.5414 0.2379 +58696TIP3 OH286150 10.911 6.812 11.646 -0.2806 -0.1515 0.5115 +58696TIP3 H186151 10.971 6.824 11.720 1.4426 -0.3164 -0.7773 +58696TIP3 H286152 10.863 6.732 11.666 -0.1284 0.0137 1.6133 +58697TIP3 OH286153 6.295 0.223 11.114 -0.3431 0.5054 1.0994 +58697TIP3 H186154 6.258 0.203 11.028 -0.7281 1.6442 0.9800 +58697TIP3 H286155 6.242 0.296 11.146 0.6667 0.9766 1.7229 +58698TIP3 OH286156 7.141 1.097 8.690 0.4279 0.1492 -0.4556 +58698TIP3 H186157 7.079 1.052 8.747 -1.8895 1.5222 -1.7475 +58698TIP3 H286158 7.120 1.063 8.602 0.9613 1.2314 -1.0137 +58699TIP3 OH286159 10.954 3.901 12.982 -0.4132 -0.9305 0.0185 +58699TIP3 H186160 10.862 3.926 12.978 -0.3044 -0.5610 -0.2887 +58699TIP3 H286161 11.002 3.983 12.974 -0.0561 -1.0746 0.5982 +58700TIP3 OH286162 4.350 10.500 12.236 0.1411 -0.8856 0.2923 +58700TIP3 H186163 4.264 10.472 12.267 0.0516 -1.6477 -0.5673 +58700TIP3 H286164 4.350 10.595 12.245 -1.3464 -0.7194 -1.0042 +58701TIP3 OH286165 6.345 4.521 8.624 0.5369 0.1265 -0.1007 +58701TIP3 H186166 6.393 4.569 8.556 1.0815 -0.1020 0.1161 +58701TIP3 H286167 6.315 4.441 8.581 -0.0092 0.4544 -0.3462 +58702TIP3 OH286168 7.354 11.226 14.144 -0.4406 -0.0396 0.2348 +58702TIP3 H186169 7.381 11.157 14.205 1.2055 -0.4834 -0.9385 +58702TIP3 H286170 7.306 11.288 14.198 -0.3121 -1.1565 1.6896 +58703TIP3 OH286171 2.684 0.092 12.426 0.0507 0.3545 0.3395 +58703TIP3 H186172 2.751 0.103 12.359 -0.3006 -0.0952 -0.0924 +58703TIP3 H286173 2.734 0.088 12.508 0.5732 -0.1121 0.0135 +58704TIP3 OH286174 7.233 9.422 12.115 -0.2902 -0.6707 -0.2097 +58704TIP3 H186175 7.150 9.470 12.108 0.2989 0.3829 -0.2262 +58704TIP3 H286176 7.262 9.411 12.025 -0.0216 -0.3102 -0.1711 +58705TIP3 OH286177 7.130 7.548 9.219 -0.1017 1.1571 -0.2003 +58705TIP3 H186178 7.076 7.604 9.164 -0.1845 -1.0039 -2.5055 +58705TIP3 H286179 7.093 7.556 9.306 -2.4205 1.8046 -1.1839 +58706TIP3 OH286180 7.092 9.342 7.832 0.2201 -0.1371 0.0525 +58706TIP3 H186181 7.032 9.268 7.842 -0.5624 0.2052 -1.6671 +58706TIP3 H286182 7.065 9.383 7.750 -0.2398 2.8435 1.5737 +58707TIP3 OH286183 2.326 1.248 10.676 -0.8326 -0.7344 -0.0839 +58707TIP3 H186184 2.374 1.293 10.606 0.1040 0.6225 1.3588 +58707TIP3 H286185 2.394 1.202 10.725 -1.6012 -2.5148 -0.6152 +58708TIP3 OH286186 10.691 10.856 15.001 -0.6123 -0.1912 0.4066 +58708TIP3 H186187 10.648 10.771 14.991 -0.5437 -0.0102 -2.4012 +58708TIP3 H286188 10.710 10.883 14.911 2.9233 1.0045 1.3653 +58709TIP3 OH286189 6.732 9.697 14.230 0.2787 -0.3006 -0.1950 +58709TIP3 H186190 6.790 9.683 14.154 0.2155 1.5048 -0.6079 +58709TIP3 H286191 6.787 9.743 14.294 -0.4148 0.5370 -0.1965 +58710TIP3 OH286192 9.926 6.515 9.890 -0.8237 -0.0051 0.2115 +58710TIP3 H186193 9.867 6.546 9.959 -0.5159 -1.6366 1.2473 +58710TIP3 H286194 9.899 6.425 9.873 1.0384 -0.6420 0.3671 +58711TIP3 OH286195 8.054 5.567 14.162 0.2318 -0.2598 0.2783 +58711TIP3 H186196 8.046 5.474 14.182 0.1187 0.1546 2.3591 +58711TIP3 H286197 8.000 5.580 14.084 -3.0499 -1.2661 2.1890 +58712TIP3 OH286198 6.044 4.889 8.179 0.2147 -0.5449 0.1689 +58712TIP3 H186199 6.070 4.948 8.108 2.2318 -0.6359 0.7680 +58712TIP3 H286200 5.993 4.944 8.239 0.6380 0.1585 -0.1118 +58713TIP3 OH286201 9.724 2.592 14.553 0.0643 -0.1954 -0.2868 +58713TIP3 H186202 9.772 2.629 14.479 -0.0158 -2.3572 -1.5182 +58713TIP3 H286203 9.643 2.643 14.557 1.2860 1.8053 0.1815 +58714TIP3 OH286204 2.429 0.411 12.097 0.3945 0.2878 -0.8143 +58714TIP3 H186205 2.386 0.495 12.080 -1.3380 -0.1328 1.0063 +58714TIP3 H286206 2.398 0.387 12.184 0.0148 -2.7118 -1.6781 +58715TIP3 OH286207 6.134 2.551 12.256 -0.1358 0.1178 -0.3367 +58715TIP3 H186208 6.101 2.559 12.166 -0.1551 -0.4343 -0.3785 +58715TIP3 H286209 6.160 2.459 12.265 -2.1555 -0.3947 0.9028 +58716TIP3 OH286210 6.144 10.664 14.873 -0.0271 0.9385 0.4128 +58716TIP3 H186211 6.067 10.712 14.903 0.9041 3.5310 -0.9687 +58716TIP3 H286212 6.132 10.656 14.779 0.7564 0.1129 0.3691 +58717TIP3 OH286213 0.463 2.372 10.742 0.4009 -0.5411 -0.0291 +58717TIP3 H186214 0.405 2.387 10.668 2.6487 0.7391 -1.6535 +58717TIP3 H286215 0.545 2.341 10.704 1.8022 0.6003 1.8274 +58718TIP3 OH286216 5.497 10.592 13.056 -0.1541 0.1903 0.2544 +58718TIP3 H186217 5.477 10.593 13.150 -1.2142 -0.2586 0.0432 +58718TIP3 H286218 5.529 10.503 13.040 1.2902 0.6577 0.4275 +58719TIP3 OH286219 3.056 6.352 9.097 -0.0491 0.3750 0.3023 +58719TIP3 H186220 3.038 6.429 9.042 -0.4632 0.9920 1.2761 +58719TIP3 H286221 3.120 6.382 9.161 -0.0797 -0.1411 0.5809 +58720TIP3 OH286222 8.193 2.935 11.394 -0.8427 -0.1363 0.3150 +58720TIP3 H186223 8.217 3.007 11.451 -2.5911 0.4970 0.3200 +58720TIP3 H286224 8.276 2.902 11.360 -0.0036 3.4000 -1.5733 +58721TIP3 OH286225 0.452 0.217 9.052 -0.4144 0.5514 -0.6291 +58721TIP3 H186226 0.460 0.298 9.001 -0.7232 0.8820 -0.1666 +58721TIP3 H286227 0.381 0.235 9.114 1.1377 0.8504 1.1658 +58722TIP3 OH286228 10.428 10.798 14.185 -0.2170 -0.2898 -0.3613 +58722TIP3 H186229 10.417 10.733 14.254 -2.0157 0.4710 0.1155 +58722TIP3 H286230 10.520 10.825 14.193 -0.4387 0.0194 2.0008 +58723TIP3 OH286231 2.132 7.529 11.847 -0.0378 -0.0310 0.0492 +58723TIP3 H186232 2.172 7.583 11.915 0.4200 -0.6197 0.2534 +58723TIP3 H286233 2.067 7.586 11.806 0.0563 0.4977 0.6264 +58724TIP3 OH286234 8.555 5.157 13.102 -0.0153 0.0082 0.0312 +58724TIP3 H186235 8.576 5.066 13.081 2.2065 0.2752 0.7885 +58724TIP3 H286236 8.533 5.196 13.017 -2.0596 -1.4373 -0.1621 +58725TIP3 OH286237 4.604 8.393 14.639 0.2019 -0.1912 0.9897 +58725TIP3 H186238 4.526 8.405 14.583 -1.0319 0.7559 2.8285 +58725TIP3 H286239 4.614 8.298 14.645 0.4858 -0.3275 -0.9463 +58726TIP3 OH286240 5.800 1.380 14.748 -0.0584 -0.3181 0.5771 +58726TIP3 H186241 5.785 1.469 14.718 -1.8721 0.0172 2.2694 +58726TIP3 H286242 5.895 1.368 14.745 0.0709 0.8267 -1.8637 +58727TIP3 OH286243 10.116 1.792 9.549 -0.4910 -0.3026 0.5532 +58727TIP3 H186244 10.108 1.786 9.454 3.0001 -0.5287 0.1480 +58727TIP3 H286245 10.074 1.875 9.571 -1.0406 -0.0733 -1.2024 +58728TIP3 OH286246 7.344 7.869 11.213 0.2965 0.0561 0.1597 +58728TIP3 H186247 7.287 7.792 11.214 0.4646 -0.0710 0.1044 +58728TIP3 H286248 7.432 7.833 11.219 0.3338 0.3011 1.3376 +58729TIP3 OH286249 7.563 4.295 8.820 0.2291 0.4356 0.1897 +58729TIP3 H186250 7.565 4.201 8.839 0.4696 0.2924 -0.4943 +58729TIP3 H286251 7.653 4.325 8.838 0.3288 0.3955 -0.2258 +58730TIP3 OH286252 1.358 2.760 12.633 0.0484 0.0629 -0.0973 +58730TIP3 H186253 1.284 2.783 12.576 1.3395 0.0997 -1.8665 +58730TIP3 H286254 1.344 2.667 12.653 -0.9726 0.3143 0.3871 +58731TIP3 OH286255 5.964 6.368 14.014 0.0735 0.0279 0.0077 +58731TIP3 H186256 6.057 6.385 14.029 1.1003 -2.0595 -3.0644 +58731TIP3 H286257 5.929 6.453 13.990 0.9382 1.0020 1.9056 +58732TIP3 OH286258 1.838 11.446 8.006 -0.1853 -0.3830 0.0098 +58732TIP3 H186259 1.832 11.350 8.009 -2.8391 -0.5132 -3.0425 +58732TIP3 H286260 1.893 11.464 7.930 0.4857 0.5228 0.7007 +58733TIP3 OH286261 4.919 11.549 11.352 -0.1770 0.0303 0.1068 +58733TIP3 H186262 4.860 11.483 11.386 1.2632 -1.1314 0.4760 +58733TIP3 H286263 5.004 11.505 11.347 0.5542 1.4603 -0.9139 +58734TIP3 OH286264 2.453 1.178 13.927 -0.2073 -0.5330 -0.0010 +58734TIP3 H186265 2.513 1.204 13.997 0.1331 -0.7429 -0.2149 +58734TIP3 H286266 2.477 1.088 13.906 0.2284 -0.2065 -0.9457 +58735TIP3 OH286267 0.802 6.118 14.027 0.2658 -0.2772 0.0922 +58735TIP3 H186268 0.841 6.205 14.034 -0.3092 0.2867 -2.5867 +58735TIP3 H286269 0.873 6.061 13.997 0.2166 -0.3582 0.1272 +58736TIP3 OH286270 1.681 3.218 14.148 -0.6085 0.3097 0.4283 +58736TIP3 H186271 1.751 3.240 14.209 -0.9480 0.5518 0.7368 +58736TIP3 H286272 1.619 3.290 14.156 -0.8939 0.0938 0.1658 +58737TIP3 OH286273 8.117 2.414 13.899 -0.1595 -0.0643 -0.0361 +58737TIP3 H186274 8.041 2.470 13.883 -0.3032 0.0621 0.9988 +58737TIP3 H286275 8.109 2.344 13.834 -0.6230 0.4707 -0.5735 +58738TIP3 OH286276 3.991 6.027 12.754 -0.1499 -0.7236 0.1791 +58738TIP3 H186277 3.975 6.068 12.669 -0.5706 -2.4339 -0.6293 +58738TIP3 H286278 3.973 5.934 12.739 4.5173 -1.9958 0.8253 +58739TIP3 OH286279 1.570 2.802 9.399 0.1751 0.7503 -0.0137 +58739TIP3 H186280 1.621 2.864 9.451 0.2462 0.8787 -0.2360 +58739TIP3 H286281 1.626 2.782 9.324 2.3664 -3.3039 2.3200 +58740TIP3 OH286282 4.457 0.905 9.385 -0.1371 -0.0328 0.2173 +58740TIP3 H186283 4.498 0.958 9.453 -1.9970 1.3669 0.3409 +58740TIP3 H286284 4.467 0.956 9.305 0.2780 -0.7277 -0.1871 +58741TIP3 OH286285 5.242 3.506 11.614 -0.0888 -0.7076 -0.0984 +58741TIP3 H186286 5.269 3.509 11.522 0.6398 -1.3643 0.0791 +58741TIP3 H286287 5.280 3.425 11.647 0.1915 -0.1679 0.9509 +58742TIP3 OH286288 10.241 8.276 10.574 0.0809 0.2963 -0.0124 +58742TIP3 H186289 10.319 8.227 10.547 -0.8700 -1.3795 0.1589 +58742TIP3 H286290 10.274 8.362 10.599 1.6843 0.1261 -1.3604 +58743TIP3 OH286291 6.690 2.170 13.259 -0.4423 0.0283 0.3088 +58743TIP3 H186292 6.731 2.085 13.246 -1.1502 -0.2609 -0.0503 +58743TIP3 H286293 6.607 2.152 13.302 -0.9134 0.4648 -0.3863 +58744TIP3 OH286294 6.625 0.332 12.739 -0.5288 0.1904 -0.2726 +58744TIP3 H186295 6.657 0.311 12.827 -2.5090 -1.5112 0.1249 +58744TIP3 H286296 6.671 0.270 12.682 -3.5386 -2.9541 0.4215 +58745TIP3 OH286297 9.975 7.398 14.533 -0.1040 -0.3236 0.7689 +58745TIP3 H186298 9.880 7.387 14.544 -0.4216 1.7236 0.4936 +58745TIP3 H286299 9.991 7.490 14.555 2.0149 -0.8967 1.8868 +58746TIP3 OH286300 5.691 0.456 10.094 0.0366 -0.4613 -0.3025 +58746TIP3 H186301 5.678 0.468 10.000 0.8329 -2.5024 -0.7127 +58746TIP3 H286302 5.756 0.386 10.101 -0.2809 -0.6071 1.7719 +58747TIP3 OH286303 2.297 1.759 7.159 0.0651 0.0074 -0.0494 +58747TIP3 H186304 2.341 1.754 7.244 0.8791 1.1476 -0.3815 +58747TIP3 H286305 2.299 1.669 7.126 -0.1688 -0.4331 1.0797 +58748TIP3 OH286306 1.017 7.473 9.993 0.1530 0.1291 -0.1154 +58748TIP3 H186307 0.977 7.535 9.932 -0.3812 0.3104 0.4176 +58748TIP3 H286308 0.989 7.387 9.962 0.6193 0.1644 -0.6554 +58749TIP3 OH286309 5.621 10.154 8.584 -0.1835 -0.1306 0.1456 +58749TIP3 H186310 5.575 10.074 8.607 0.9887 -1.1005 -0.7763 +58749TIP3 H286311 5.656 10.186 8.668 0.8487 -1.5705 0.3074 +58750TIP3 OH286312 4.780 8.720 12.081 -0.6564 0.0258 0.2713 +58750TIP3 H186313 4.802 8.787 12.146 0.8333 0.3718 -0.5394 +58750TIP3 H286314 4.726 8.657 12.128 -1.6818 1.5343 1.1849 +58751TIP3 OH286315 9.686 6.259 13.125 -0.2374 -0.1481 0.3408 +58751TIP3 H186316 9.724 6.327 13.069 -1.4748 1.1422 0.9966 +58751TIP3 H286317 9.716 6.177 13.086 0.6276 0.7390 -0.9739 +58752TIP3 OH286318 6.695 0.292 7.326 0.4472 0.1085 0.6356 +58752TIP3 H186319 6.733 0.278 7.240 0.0069 -1.0231 0.6072 +58752TIP3 H286320 6.720 0.381 7.349 -0.0740 0.7150 -0.9920 +58753TIP3 OH286321 5.683 1.875 14.524 0.4017 0.3697 0.0706 +58753TIP3 H186322 5.626 1.942 14.564 -1.0165 0.0755 -1.3477 +58753TIP3 H286323 5.622 1.811 14.488 1.7072 -0.7786 -0.1633 +58754TIP3 OH286324 10.538 1.162 13.894 -0.1180 0.2239 -0.1807 +58754TIP3 H186325 10.623 1.148 13.852 0.4711 -1.6757 1.4611 +58754TIP3 H286326 10.479 1.102 13.849 0.0449 -0.3348 0.3283 +58755TIP3 OH286327 5.507 9.680 14.338 0.2986 -0.4374 -0.3283 +58755TIP3 H186328 5.567 9.755 14.349 1.1363 -0.4677 -3.7680 +58755TIP3 H286329 5.564 9.603 14.344 -0.2393 -0.7647 1.0854 +58756TIP3 OH286330 11.213 3.550 7.647 -0.7352 -0.1819 -0.0067 +58756TIP3 H186331 11.227 3.618 7.581 1.9161 -1.4085 -0.7919 +58756TIP3 H286332 11.281 3.485 7.631 0.7674 -0.0790 4.5248 +58757TIP3 OH286333 6.706 11.462 13.979 0.1138 0.0883 0.6854 +58757TIP3 H186334 6.691 11.521 14.053 -1.5598 -0.2136 0.6437 +58757TIP3 H286335 6.647 11.388 13.996 -2.0532 1.0412 -2.0249 +58758TIP3 OH286336 4.635 5.394 14.348 -0.4559 0.4081 -0.1420 +58758TIP3 H186337 4.557 5.393 14.291 -0.6913 2.0135 0.0973 +58758TIP3 H286338 4.685 5.470 14.319 1.3075 -0.8637 -0.5997 +58759TIP3 OH286339 8.272 8.875 13.473 -0.3618 0.2386 0.5097 +58759TIP3 H186340 8.358 8.881 13.431 -1.0527 -0.0064 -1.0065 +58759TIP3 H286341 8.283 8.921 13.556 1.4531 -0.5151 0.7307 +58760TIP3 OH286342 2.378 7.118 7.893 -0.0754 -0.6941 -0.1436 +58760TIP3 H186343 2.448 7.172 7.930 0.0955 -0.0878 -1.3026 +58760TIP3 H286344 2.423 7.051 7.842 -0.3049 -1.5567 0.7654 +58761TIP3 OH286345 4.555 1.790 8.418 -0.2199 0.0522 -0.2210 +58761TIP3 H186346 4.629 1.823 8.468 0.3573 -1.0046 -0.3401 +58761TIP3 H286347 4.485 1.854 8.433 0.5227 0.7395 0.3889 +58762TIP3 OH286348 8.871 5.814 13.582 -0.5462 -0.1131 -0.2490 +58762TIP3 H186349 8.858 5.844 13.492 -0.4686 -0.2732 -0.3154 +58762TIP3 H286350 8.930 5.738 13.573 0.1510 0.3868 0.0095 +58763TIP3 OH286351 3.745 1.121 13.925 -0.3006 0.0647 0.2299 +58763TIP3 H186352 3.755 1.102 14.018 -0.8141 1.1189 0.5169 +58763TIP3 H286353 3.721 1.214 13.922 -1.3792 -0.2316 -0.8949 +58764TIP3 OH286354 7.506 2.362 8.602 0.4583 -1.1964 -0.1316 +58764TIP3 H186355 7.563 2.409 8.664 -0.5995 -0.0093 -0.0067 +58764TIP3 H286356 7.481 2.282 8.648 1.9327 -1.7028 -0.1582 +58765TIP3 OH286357 8.718 6.191 10.178 -0.6761 0.1116 0.3586 +58765TIP3 H186358 8.623 6.188 10.192 -1.2186 0.5278 -2.5063 +58765TIP3 H286359 8.747 6.266 10.229 -2.1925 0.9888 0.0037 +58766TIP3 OH286360 1.310 8.847 11.077 -0.5386 -0.3526 0.3429 +58766TIP3 H186361 1.376 8.821 11.013 0.7466 -0.0252 1.5020 +58766TIP3 H286362 1.272 8.927 11.040 0.9388 0.4346 0.4840 +58767TIP3 OH286363 7.847 5.075 15.317 -0.0524 0.0679 0.1015 +58767TIP3 H186364 7.783 5.083 15.388 0.6060 -1.5540 0.9384 +58767TIP3 H286365 7.814 5.004 15.262 0.9113 -0.6908 0.4616 +58768TIP3 OH286366 2.230 0.154 9.159 -0.3877 0.0505 -0.1161 +58768TIP3 H186367 2.232 0.088 9.089 2.3208 0.8824 -0.9951 +58768TIP3 H286368 2.237 0.238 9.113 1.5327 0.6250 1.0872 +58769TIP3 OH286369 10.059 4.449 14.056 0.2924 0.3885 -0.3317 +58769TIP3 H186370 10.154 4.461 14.053 0.7378 -2.4190 -0.6391 +58769TIP3 H286371 10.033 4.438 13.965 0.0290 -0.8163 -0.1281 +58770TIP3 OH286372 4.870 3.719 14.675 -0.1337 0.2607 0.0742 +58770TIP3 H186373 4.961 3.695 14.694 0.7631 1.0013 -2.7121 +58770TIP3 H286374 4.855 3.799 14.725 0.2717 -0.5997 1.6084 +58771TIP3 OH286375 9.469 4.627 9.896 -0.7239 0.0227 0.4232 +58771TIP3 H186376 9.396 4.666 9.849 0.8412 0.9222 -1.4037 +58771TIP3 H286377 9.509 4.700 9.943 0.8448 0.2378 -1.1518 +58772TIP3 OH286378 3.509 5.997 10.318 -0.0528 -0.0221 0.3425 +58772TIP3 H186379 3.456 5.978 10.395 0.7415 0.9298 1.1591 +58772TIP3 H286380 3.467 6.073 10.278 -0.5686 -0.6242 -0.2839 +58773TIP3 OH286381 1.182 0.653 8.700 -0.6323 -0.2351 0.4568 +58773TIP3 H186382 1.157 0.733 8.655 -0.5528 -0.5473 -0.1505 +58773TIP3 H286383 1.182 0.677 8.793 -1.4971 0.2191 0.3459 +58774TIP3 OH286384 10.597 0.198 12.596 0.0287 0.1937 0.3084 +58774TIP3 H186385 10.639 0.273 12.554 -0.0491 0.5946 0.9334 +58774TIP3 H286386 10.660 0.169 12.662 -0.3067 0.2557 0.6598 +58775TIP3 OH286387 3.948 3.901 11.873 -0.0476 0.9300 0.5567 +58775TIP3 H186388 3.876 3.841 11.897 -0.3025 0.8588 -0.3570 +58775TIP3 H286389 3.931 3.980 11.925 0.2531 0.2553 1.7278 +58776TIP3 OH286390 0.305 8.063 10.035 0.0088 0.1752 0.7429 +58776TIP3 H186391 0.353 8.083 10.115 2.0384 -1.1769 -0.0687 +58776TIP3 H286392 0.234 8.005 10.064 0.6519 -0.2091 1.5790 +58777TIP3 OH286393 5.651 1.725 12.248 0.1197 0.3872 0.0830 +58777TIP3 H186394 5.699 1.657 12.199 0.1384 -0.1925 0.8734 +58777TIP3 H286395 5.574 1.679 12.282 -0.2724 0.9681 -0.0159 +58778TIP3 OH286396 9.364 9.570 10.634 -0.3615 0.0622 -0.2708 +58778TIP3 H186397 9.318 9.595 10.554 0.7626 0.5622 -0.7855 +58778TIP3 H286398 9.405 9.650 10.665 0.4949 -0.4296 -0.0710 +58779TIP3 OH286399 5.616 9.635 11.177 -0.1113 0.0062 -0.6693 +58779TIP3 H186400 5.601 9.541 11.185 -1.4388 0.2382 -0.1869 +58779TIP3 H286401 5.621 9.651 11.083 1.7413 -0.7500 -0.7460 +58780TIP3 OH286402 7.732 10.153 8.942 -0.5350 -0.5628 0.3386 +58780TIP3 H186403 7.645 10.191 8.926 -0.5664 -0.8833 -0.2823 +58780TIP3 H286404 7.714 10.061 8.964 -0.3777 -0.5227 0.6469 +58781TIP3 OH286405 11.032 2.273 10.954 -0.4348 -0.3791 0.1069 +58781TIP3 H186406 11.071 2.298 10.871 -1.8632 0.6152 -0.3013 +58781TIP3 H286407 11.035 2.177 10.954 -0.7679 -0.4106 -1.2720 +58782TIP3 OH286408 5.291 0.957 12.955 -0.0979 -0.4429 -0.2799 +58782TIP3 H186409 5.346 0.933 13.030 1.2821 -0.3883 -1.2311 +58782TIP3 H286410 5.246 0.875 12.933 0.0336 -0.6434 0.1643 +58783TIP3 OH286411 8.439 1.898 11.817 -0.3240 0.9050 -0.1127 +58783TIP3 H186412 8.376 1.898 11.745 -0.2895 -0.7211 -0.1607 +58783TIP3 H286413 8.385 1.889 11.896 -0.2234 0.4997 -0.0888 +58784TIP3 OH286414 7.957 5.359 7.828 -0.8452 -0.4958 -0.6168 +58784TIP3 H186415 8.033 5.412 7.848 0.1718 -1.8913 -0.6608 +58784TIP3 H286416 7.903 5.364 7.907 -1.0223 0.9676 -0.7980 +58785TIP3 OH286417 1.011 4.935 10.937 0.2386 -0.0131 0.7652 +58785TIP3 H186418 0.986 4.850 10.899 -1.0276 -0.1779 1.8674 +58785TIP3 H286419 0.951 4.946 11.012 1.9777 0.7368 2.1185 +58786TIP3 OH286420 9.763 5.788 8.571 0.1897 -0.2627 -0.4421 +58786TIP3 H186421 9.758 5.869 8.622 -0.9134 -0.2963 -0.4667 +58786TIP3 H286422 9.786 5.816 8.483 0.5944 -0.0574 -0.2751 +58787TIP3 OH286423 8.974 0.160 15.459 -0.3814 -0.1581 -0.3725 +58787TIP3 H186424 8.947 0.206 15.379 -2.4653 -0.2253 0.2311 +58787TIP3 H286425 8.925 0.078 15.456 2.6135 -2.0805 -1.0069 +58788TIP3 OH286426 3.413 11.069 12.378 0.2575 -0.1986 0.1286 +58788TIP3 H186427 3.432 11.004 12.445 -1.9194 -0.7997 0.2478 +58788TIP3 H286428 3.332 11.111 12.406 0.4219 1.0303 -1.0761 +58789TIP3 OH286429 5.877 8.328 11.308 0.0164 0.0775 -0.1509 +58789TIP3 H186430 5.794 8.301 11.268 -1.0029 2.1381 0.4541 +58789TIP3 H286431 5.944 8.286 11.254 -1.3540 0.6799 -2.4759 +58790TIP3 OH286432 1.237 7.811 8.925 -0.5986 -0.2439 0.9034 +58790TIP3 H186433 1.152 7.786 8.889 0.3366 0.6950 -2.2618 +58790TIP3 H286434 1.226 7.903 8.951 -1.0428 -0.6872 2.3830 +58791TIP3 OH286435 5.821 7.687 7.091 -0.5934 0.1482 0.3187 +58791TIP3 H186436 5.911 7.656 7.106 -1.2267 -2.2737 -0.3469 +58791TIP3 H286437 5.777 7.672 7.174 -0.6625 0.2493 0.2999 +58792TIP3 OH286438 1.462 7.704 12.645 -0.2464 -0.2503 0.2084 +58792TIP3 H186439 1.534 7.657 12.686 0.5034 -0.2268 -1.0323 +58792TIP3 H286440 1.411 7.739 12.719 1.1394 -0.0619 1.1151 +58793TIP3 OH286441 7.360 5.690 13.218 -0.9104 -0.3804 0.0807 +58793TIP3 H186442 7.332 5.627 13.151 -0.7883 1.1484 -1.4681 +58793TIP3 H286443 7.358 5.640 13.299 -2.6655 -1.8800 -0.8014 +58794TIP3 OH286444 4.916 6.382 12.030 -0.6705 0.1665 0.1401 +58794TIP3 H186445 4.890 6.466 11.994 2.1702 -0.0455 -2.8693 +58794TIP3 H286446 4.896 6.318 11.962 1.4547 -0.8617 0.3816 +58795TIP3 OH286447 3.831 9.949 7.529 -0.1289 -0.2206 -0.0664 +58795TIP3 H186448 3.828 9.895 7.451 2.0567 -1.5484 0.6606 +58795TIP3 H286449 3.901 10.012 7.513 0.8543 -0.9793 1.0522 +58796TIP3 OH286450 9.405 0.834 10.074 0.4202 -1.2458 0.1389 +58796TIP3 H186451 9.341 0.877 10.130 1.6339 1.8126 -0.6200 +58796TIP3 H286452 9.485 0.831 10.126 1.1872 0.3793 -0.8832 +58797TIP3 OH286453 6.156 8.578 9.439 -0.0496 0.3811 0.1352 +58797TIP3 H186454 6.125 8.490 9.415 0.1118 -0.2647 2.1254 +58797TIP3 H286455 6.238 8.588 9.390 -0.4617 -0.2409 -0.7197 +58798TIP3 OH286456 3.239 10.698 8.828 -0.9004 -0.0877 0.3222 +58798TIP3 H186457 3.250 10.678 8.735 -0.6015 1.0603 0.0861 +58798TIP3 H286458 3.184 10.777 8.829 -0.0336 0.5276 1.0665 +58799TIP3 OH286459 3.521 6.599 9.872 -0.5868 0.3019 -0.2145 +58799TIP3 H186460 3.465 6.559 9.806 1.5992 -0.9764 -1.3899 +58799TIP3 H286461 3.487 6.565 9.955 -1.1574 -0.9668 -0.9336 +58800TIP3 OH286462 3.224 11.329 13.064 -0.0917 -0.0906 -0.0886 +58800TIP3 H186463 3.227 11.278 13.145 -2.6165 -1.1367 -0.5533 +58800TIP3 H286464 3.191 11.415 13.092 0.5228 0.0655 0.1787 +58801TIP3 OH286465 1.449 0.885 13.955 0.0605 -0.1624 -0.7669 +58801TIP3 H186466 1.472 0.800 13.992 -1.0178 0.2821 1.0610 +58801TIP3 H286467 1.528 0.938 13.966 -0.6498 0.4292 2.5427 +58802TIP3 OH286468 5.709 2.400 10.952 -0.5850 0.4410 1.0224 +58802TIP3 H186469 5.765 2.322 10.952 0.7959 1.2574 -2.5343 +58802TIP3 H286470 5.620 2.366 10.947 -0.0220 -0.9511 -0.1632 +58803TIP3 OH286471 10.294 1.761 8.759 0.0363 0.7977 0.0148 +58803TIP3 H186472 10.273 1.697 8.691 0.6276 0.0698 0.5023 +58803TIP3 H286473 10.246 1.731 8.836 -1.5391 2.2463 -0.3435 +58804TIP3 OH286474 9.323 10.372 13.743 -0.3832 0.3073 0.2643 +58804TIP3 H186475 9.360 10.285 13.760 -1.2829 -0.2165 -0.3643 +58804TIP3 H286476 9.399 10.429 13.735 0.2263 -0.4284 0.6618 +58805TIP3 OH286477 0.264 5.982 14.878 -0.1768 0.0873 -0.7652 +58805TIP3 H186478 0.234 5.902 14.835 -0.8428 1.3966 -2.9148 +58805TIP3 H286479 0.191 6.042 14.871 -0.3453 0.4010 2.4313 +58806TIP3 OH286480 4.229 9.918 8.543 -0.6148 0.1385 -0.2940 +58806TIP3 H186481 4.163 9.987 8.545 -0.3259 0.4285 -0.5971 +58806TIP3 H286482 4.277 9.933 8.462 -0.8855 -0.7319 -0.6370 +58807TIP3 OH286483 5.874 4.296 12.919 -0.3339 0.0507 0.3912 +58807TIP3 H186484 5.795 4.334 12.957 0.4814 3.1980 -0.7579 +58807TIP3 H286485 5.946 4.334 12.970 0.5568 0.1059 -0.8615 +58808TIP3 OH286486 10.919 1.724 14.071 0.1879 0.0308 0.2721 +58808TIP3 H186487 10.900 1.634 14.042 1.9316 -1.1840 2.5756 +58808TIP3 H286488 10.837 1.771 14.056 -0.8456 -1.9707 -0.8680 +58809TIP3 OH286489 6.798 10.144 10.252 0.7114 0.3571 0.7781 +58809TIP3 H186490 6.837 10.111 10.172 0.4378 1.2707 0.2536 +58809TIP3 H286491 6.871 10.185 10.299 0.7424 0.4182 0.6768 +58810TIP3 OH286492 3.802 5.478 9.746 -0.3081 0.0854 -0.2207 +58810TIP3 H186493 3.713 5.473 9.779 -0.5015 -1.2273 -0.8556 +58810TIP3 H286494 3.816 5.394 9.701 1.4516 -0.0200 0.4143 +58811TIP3 OH286495 4.860 7.027 8.522 0.1171 0.2129 0.3435 +58811TIP3 H186496 4.926 7.009 8.455 -1.3579 -1.5166 -0.7784 +58811TIP3 H286497 4.901 7.003 8.605 1.1528 -0.0321 -0.2323 +58812TIP3 OH286498 3.209 9.848 7.761 0.6472 0.0822 -0.1407 +58812TIP3 H186499 3.141 9.914 7.755 1.5830 1.2417 1.3040 +58812TIP3 H286500 3.290 9.898 7.769 1.2556 -1.1695 2.4254 +58813TIP3 OH286501 6.621 11.511 8.467 -0.3773 -0.0723 -0.1466 +58813TIP3 H186502 6.700 11.467 8.436 -0.6072 -1.1393 0.7204 +58813TIP3 H286503 6.552 11.446 8.455 -1.1522 0.8833 -0.9810 +58814TIP3 OH286504 4.045 3.921 10.073 0.0569 -0.9960 0.6200 +58814TIP3 H186505 3.958 3.883 10.063 -0.0315 -0.6180 -0.1565 +58814TIP3 H286506 4.076 3.933 9.983 0.9758 -1.2631 0.8829 +58815TIP3 OH286507 7.853 11.283 6.884 -0.2669 0.1998 0.3250 +58815TIP3 H186508 7.847 11.221 6.811 1.6958 -0.0462 0.3339 +58815TIP3 H286509 7.767 11.278 6.926 -0.8038 -1.0470 -0.8402 +58816TIP3 OH286510 2.184 0.968 7.288 0.0122 -0.0841 -0.4706 +58816TIP3 H186511 2.248 0.910 7.247 1.4261 1.7371 -0.9788 +58816TIP3 H286512 2.145 0.916 7.358 0.9256 -1.7510 -1.1500 +58817TIP3 OH286513 8.021 6.561 9.849 0.0196 0.0255 -0.0530 +58817TIP3 H186514 8.035 6.640 9.901 -0.1687 0.3968 -0.5589 +58817TIP3 H286515 7.932 6.533 9.872 -0.6446 1.0495 -1.2940 +58818TIP3 OH286516 0.282 4.464 10.653 -0.1588 -0.1951 -0.3152 +58818TIP3 H186517 0.286 4.369 10.668 -0.3492 0.0090 1.1930 +58818TIP3 H286518 0.192 4.487 10.676 0.3677 0.6025 1.0352 +58819TIP3 OH286519 3.965 6.542 10.391 0.4705 -0.6490 0.5353 +58819TIP3 H186520 3.994 6.456 10.362 -0.5012 -1.4527 1.8544 +58819TIP3 H286521 4.045 6.586 10.419 1.0779 -0.8083 -0.8429 +58820TIP3 OH286522 9.849 10.966 10.616 -0.2039 -0.0572 -0.0248 +58820TIP3 H186523 9.851 11.037 10.551 -2.3068 -0.6262 -0.8005 +58820TIP3 H286524 9.853 10.886 10.564 2.6729 -0.6088 0.8696 +58821TIP3 OH286525 6.459 7.189 14.028 -0.2731 -0.0599 -0.2134 +58821TIP3 H186526 6.376 7.206 14.074 0.2370 0.2943 0.6086 +58821TIP3 H286527 6.494 7.277 14.010 0.5616 -0.1951 0.6556 +58822TIP3 OH286528 10.156 9.068 13.503 -0.1656 -0.7028 -0.5356 +58822TIP3 H186529 10.078 9.100 13.457 0.9195 3.3627 0.0393 +58822TIP3 H286530 10.127 9.058 13.594 0.0572 1.7051 -0.1311 +58823TIP3 OH286531 10.714 9.621 8.875 -0.1635 -0.0724 -0.4122 +58823TIP3 H186532 10.789 9.572 8.907 0.2250 0.8492 0.1343 +58823TIP3 H286533 10.639 9.580 8.917 0.0602 -0.7871 -0.6988 +58824TIP3 OH286534 0.074 8.350 9.260 0.2341 -0.4904 0.0917 +58824TIP3 H186535 0.134 8.328 9.330 0.1587 0.3320 0.4261 +58824TIP3 H286536 0.034 8.433 9.287 -0.8263 -0.8673 -0.2639 +58825TIP3 OH286537 5.537 2.224 12.924 0.4811 -0.2114 -0.0106 +58825TIP3 H186538 5.443 2.221 12.944 0.2202 0.7221 -0.9752 +58825TIP3 H286539 5.580 2.211 13.008 -0.5254 0.3752 0.6156 +58826TIP3 OH286540 6.059 0.284 10.464 0.4670 -0.0398 0.5747 +58826TIP3 H186541 6.149 0.276 10.496 0.0131 -0.1653 1.8715 +58826TIP3 H286542 6.038 0.377 10.476 0.8886 0.3123 -1.0955 +58827TIP3 OH286543 5.653 7.831 12.933 0.1954 -0.7352 -0.5844 +58827TIP3 H186544 5.655 7.737 12.954 0.5830 -0.1701 2.2789 +58827TIP3 H286545 5.667 7.875 13.017 -2.1879 1.9518 -1.4157 +58828TIP3 OH286546 9.703 0.576 13.322 -0.4323 0.2586 -0.0218 +58828TIP3 H186547 9.790 0.571 13.362 0.0799 0.3930 -1.0974 +58828TIP3 H286548 9.654 0.505 13.364 0.4202 -0.3064 0.0480 +58829TIP3 OH286549 1.811 2.941 11.267 -0.7774 -0.0529 0.7942 +58829TIP3 H186550 1.849 2.978 11.187 -0.7280 0.3434 0.9990 +58829TIP3 H286551 1.753 3.010 11.300 0.0261 0.2251 1.6844 +58830TIP3 OH286552 11.508 8.893 13.606 0.0470 0.2368 0.0254 +58830TIP3 H186553 11.466 8.965 13.561 0.1291 1.0427 1.1907 +58830TIP3 H286554 11.448 8.819 13.596 -0.7602 0.8800 0.1102 +58831TIP3 OH286555 1.893 0.360 7.520 -0.3013 0.0312 -0.4696 +58831TIP3 H186556 1.955 0.432 7.529 -0.2767 -0.0272 -0.1594 +58831TIP3 H286557 1.808 0.397 7.546 -0.1028 -0.3359 0.7931 +58832TIP3 OH286558 5.663 4.078 15.106 0.2687 0.0374 0.2604 +58832TIP3 H186559 5.727 4.047 15.170 0.6824 0.1236 -0.1096 +58832TIP3 H286560 5.630 4.160 15.144 0.4014 0.0112 0.4365 +58833TIP3 OH286561 10.983 9.701 12.337 -0.1931 -0.3682 0.5221 +58833TIP3 H186562 10.991 9.781 12.284 0.0882 -1.0089 -0.4343 +58833TIP3 H286563 11.068 9.692 12.380 0.8628 -1.7083 -1.6898 +58834TIP3 OH286564 10.267 7.139 9.105 -0.0661 0.2742 -0.1556 +58834TIP3 H186565 10.194 7.126 9.044 0.7851 -1.2429 -0.8953 +58834TIP3 H286566 10.345 7.132 9.051 0.6949 -0.3100 0.9777 +58835TIP3 OH286567 8.322 8.955 14.420 0.3945 -0.3915 0.0801 +58835TIP3 H186568 8.324 8.952 14.516 -0.8926 -0.1797 0.1327 +58835TIP3 H286569 8.230 8.941 14.398 0.4787 0.7089 -1.0739 +58836TIP3 OH286570 3.715 2.985 10.630 0.5825 0.2754 -0.5165 +58836TIP3 H186571 3.701 3.018 10.719 1.7951 -1.2583 0.2935 +58836TIP3 H286572 3.744 2.895 10.642 2.4807 0.5595 -2.4024 +58837TIP3 OH286573 2.089 11.221 10.397 0.0458 0.4982 0.1206 +58837TIP3 H186574 2.075 11.309 10.362 -1.5621 0.8256 1.4543 +58837TIP3 H286575 2.104 11.234 10.491 -0.0939 -0.6286 0.3170 +58838TIP3 OH286576 10.791 7.186 13.297 0.2139 0.5383 0.3756 +58838TIP3 H186577 10.711 7.133 13.297 0.0013 0.8526 1.2172 +58838TIP3 H286578 10.839 7.155 13.220 -0.1144 -0.5556 0.5907 +58839TIP3 OH286579 1.566 4.646 13.855 0.0109 0.1178 0.0035 +58839TIP3 H186580 1.481 4.630 13.895 0.1477 -0.3207 0.1279 +58839TIP3 H286581 1.628 4.601 13.912 -0.0436 -3.1211 -2.2326 +58840TIP3 OH286582 1.331 4.843 11.303 -0.3640 -0.1945 -0.0622 +58840TIP3 H186583 1.305 4.859 11.394 -2.4307 1.9208 -0.9361 +58840TIP3 H286584 1.258 4.792 11.266 -0.6609 0.9586 -1.1111 +58841TIP3 OH286585 10.977 5.691 9.105 -0.3948 0.3808 0.3345 +58841TIP3 H186586 10.956 5.633 9.032 -1.0751 -0.1541 0.9397 +58841TIP3 H286587 10.972 5.779 9.068 0.0475 0.0841 -0.4455 +58842TIP3 OH286588 9.866 1.898 11.020 0.1415 0.0737 -0.5157 +58842TIP3 H186589 9.832 1.841 10.951 -1.0467 -1.0093 0.9018 +58842TIP3 H286590 9.859 1.846 11.100 -0.8872 2.1418 0.8296 +58843TIP3 OH286591 7.596 3.293 14.889 0.0027 0.1127 -0.0719 +58843TIP3 H186592 7.584 3.343 14.808 -1.2690 0.2924 0.2137 +58843TIP3 H286593 7.515 3.307 14.938 1.1734 0.8780 1.7256 +58844TIP3 OH286594 10.143 1.919 13.867 0.2264 -0.2474 0.7701 +58844TIP3 H186595 10.135 2.004 13.823 2.0677 0.6445 2.0078 +58844TIP3 H286596 10.141 1.940 13.961 -1.1491 -1.8127 1.1344 +58845TIP3 OH286597 6.531 4.176 9.548 -0.6018 -0.2778 0.0082 +58845TIP3 H186598 6.472 4.208 9.479 -0.0398 0.5951 -0.0871 +58845TIP3 H286599 6.601 4.241 9.551 0.1371 -1.0745 0.4163 +58846TIP3 OH286600 4.528 8.028 12.219 0.8045 0.6964 0.1225 +58846TIP3 H186601 4.590 7.965 12.185 0.1539 -0.0936 0.3769 +58846TIP3 H286602 4.579 8.081 12.281 1.0923 -0.3008 0.7493 +58847TIP3 OH286603 4.351 4.259 12.845 -0.8658 -0.4002 0.3344 +58847TIP3 H186604 4.297 4.329 12.809 -0.4368 -1.1477 -1.9470 +58847TIP3 H286605 4.296 4.181 12.839 -0.7386 -0.5784 1.2622 +58848TIP3 OH286606 4.606 2.309 12.144 0.3742 0.0227 0.1955 +58848TIP3 H186607 4.689 2.266 12.123 0.7776 0.9337 -0.1208 +58848TIP3 H286608 4.623 2.356 12.225 0.5156 1.1090 -0.4434 +58849TIP3 OH286609 0.785 3.946 13.520 0.2592 -0.1350 -0.4167 +58849TIP3 H186610 0.780 4.040 13.502 -0.0638 -0.0877 -0.0902 +58849TIP3 H286611 0.878 3.927 13.526 0.3185 0.5168 1.3173 +58850TIP3 OH286612 8.382 10.602 13.349 -0.2394 0.0256 0.2229 +58850TIP3 H186613 8.400 10.575 13.259 -0.1306 0.0193 0.2459 +58850TIP3 H286614 8.463 10.645 13.377 -0.3377 0.1880 0.2564 +58851TIP3 OH286615 4.306 9.171 9.018 0.2795 -0.3591 -0.1027 +58851TIP3 H186616 4.233 9.232 9.027 -0.1870 -0.3604 -3.1149 +58851TIP3 H286617 4.383 9.224 9.038 -0.1185 1.3271 -2.5987 +58852TIP3 OH286618 4.874 0.619 9.351 0.4475 0.4585 0.3557 +58852TIP3 H186619 4.916 0.650 9.271 -0.2068 0.7448 0.1127 +58852TIP3 H286620 4.780 0.621 9.331 0.2698 0.6587 1.1703 +58853TIP3 OH286621 8.977 1.821 9.150 -0.8696 -0.1876 -0.3874 +58853TIP3 H186622 9.024 1.894 9.189 0.7009 -0.2094 -2.0749 +58853TIP3 H286623 9.047 1.761 9.121 -2.0247 -1.2089 -1.1491 +58854TIP3 OH286624 1.446 5.479 13.436 0.5354 -0.2035 0.2902 +58854TIP3 H186625 1.523 5.497 13.489 0.9907 -0.9684 -0.0985 +58854TIP3 H286626 1.421 5.390 13.457 -0.0390 -0.0830 0.1546 +58855TIP3 OH286627 5.226 6.119 8.879 0.7984 0.5591 0.5745 +58855TIP3 H186628 5.243 6.087 8.790 -2.5880 0.2377 -0.1129 +58855TIP3 H286629 5.209 6.213 8.868 -2.1847 0.0926 0.3046 +58856TIP3 OH286630 5.405 7.410 10.410 0.6352 -0.3778 -0.4062 +58856TIP3 H186631 5.457 7.354 10.352 1.5049 -3.7328 3.1862 +58856TIP3 H286632 5.315 7.377 10.401 0.4723 0.2227 -1.0189 +58857TIP3 OH286633 11.115 11.191 7.677 -0.3267 0.3955 -0.3417 +58857TIP3 H186634 11.050 11.130 7.710 0.7997 -0.3493 0.6096 +58857TIP3 H286635 11.101 11.194 7.583 0.2018 -2.1073 -0.5705 +58858TIP3 OH286636 7.493 10.291 12.034 -0.0162 0.0998 0.1079 +58858TIP3 H186637 7.499 10.209 12.084 1.7034 0.4289 0.4929 +58858TIP3 H286638 7.453 10.353 12.094 -0.9293 -0.3068 -0.0444 +58859TIP3 OH286639 2.849 7.351 12.231 0.4192 -0.4204 0.1970 +58859TIP3 H186640 2.765 7.393 12.250 0.4319 -0.3052 0.0023 +58859TIP3 H286641 2.861 7.289 12.303 1.3702 1.3391 1.6333 +58860TIP3 OH286642 3.474 11.202 11.367 0.0217 -0.5328 0.2552 +58860TIP3 H186643 3.445 11.114 11.389 -0.3403 -0.2596 0.8936 +58860TIP3 H286644 3.393 11.253 11.361 0.3149 0.0953 1.4235 +58861TIP3 OH286645 9.802 10.390 12.010 0.6521 0.1670 0.0264 +58861TIP3 H186646 9.832 10.481 12.012 0.4980 0.2506 -0.9329 +58861TIP3 H286647 9.740 10.384 12.083 1.4136 0.5510 0.7274 +58862TIP3 OH286648 6.778 7.769 13.140 -0.2727 0.1520 0.0318 +58862TIP3 H186649 6.690 7.805 13.137 -0.9880 -1.4781 0.2265 +58862TIP3 H286650 6.801 7.769 13.233 -0.7563 -0.9550 0.1623 +58863TIP3 OH286651 9.712 0.499 9.034 -0.1579 0.2425 0.0978 +58863TIP3 H186652 9.661 0.441 8.977 -0.3887 1.4783 -1.0205 +58863TIP3 H286653 9.646 0.543 9.088 0.0410 -0.7372 1.1692 +58864TIP3 OH286654 8.207 2.856 14.929 0.3002 -0.5470 -0.2015 +58864TIP3 H186655 8.132 2.802 14.905 -0.1785 0.1462 -0.2794 +58864TIP3 H286656 8.219 2.840 15.022 0.8828 -1.6580 -0.4383 +58865TIP3 OH286657 10.530 1.243 14.630 -0.0619 -0.8287 -0.0279 +58865TIP3 H186658 10.577 1.161 14.647 0.4130 -0.5172 0.1630 +58865TIP3 H286659 10.496 1.233 14.542 1.7297 -0.4179 -0.8109 +58866TIP3 OH286660 9.286 0.983 13.785 -0.1161 0.5017 -0.2002 +58866TIP3 H186661 9.374 1.014 13.806 0.1620 -1.0862 1.1678 +58866TIP3 H286662 9.231 1.018 13.855 -0.1046 -0.5717 0.3645 +58867TIP3 OH286663 3.632 4.240 10.636 0.0346 0.9096 -0.0096 +58867TIP3 H186664 3.555 4.209 10.684 0.4622 -1.3184 -0.6497 +58867TIP3 H286665 3.689 4.164 10.630 0.5095 1.3882 -3.0511 +58868TIP3 OH286666 5.368 10.211 13.565 0.5911 -0.4001 -0.5884 +58868TIP3 H186667 5.325 10.253 13.491 -0.7643 -1.7762 -0.6521 +58868TIP3 H286668 5.390 10.282 13.624 0.0977 0.5592 -1.5236 +58869TIP3 OH286669 8.096 3.544 9.269 0.3748 0.1781 0.0873 +58869TIP3 H186670 8.025 3.595 9.230 0.7833 0.7828 0.1294 +58869TIP3 H286671 8.151 3.520 9.195 -0.8589 -1.9310 -0.2348 +58870TIP3 OH286672 5.954 3.042 12.678 0.0282 -0.4977 -0.1440 +58870TIP3 H186673 6.011 2.968 12.695 0.1339 -0.4421 -0.2573 +58870TIP3 H286674 6.013 3.114 12.657 -0.0900 -0.4868 -0.4416 +58871TIP3 OH286675 1.344 1.261 12.554 -0.5952 0.4946 -0.0118 +58871TIP3 H186676 1.331 1.351 12.525 0.5889 1.2780 1.7205 +58871TIP3 H286677 1.255 1.225 12.560 -1.2114 2.0397 0.7243 +58872TIP3 OH286678 10.154 8.218 12.390 -0.0147 -0.9919 0.3990 +58872TIP3 H186679 10.135 8.312 12.386 1.8099 -0.5914 0.3295 +58872TIP3 H286680 10.206 8.201 12.312 -0.6104 -2.1589 0.2319 +58873TIP3 OH286681 11.487 5.374 12.033 0.0062 0.0341 -0.7690 +58873TIP3 H186682 11.419 5.366 12.099 0.2147 0.0394 -0.5557 +58873TIP3 H286683 11.556 5.425 12.075 1.6855 -2.8555 0.2235 +58874TIP3 OH286684 7.756 3.081 14.903 0.1178 0.2536 0.8215 +58874TIP3 H186685 7.813 3.111 14.833 -1.1296 -1.4743 -1.0443 +58874TIP3 H286686 7.686 3.146 14.908 -0.1914 -0.0054 -0.0792 +58875TIP3 OH286687 7.316 6.154 11.627 -0.4707 0.1692 -0.2435 +58875TIP3 H186688 7.406 6.159 11.657 -0.7514 -1.1528 0.9111 +58875TIP3 H286689 7.264 6.186 11.701 -0.9356 2.4144 -1.4294 +58876TIP3 OH286690 0.211 1.578 13.315 -0.4308 0.2042 -0.8690 +58876TIP3 H186691 0.160 1.639 13.368 0.2556 0.4547 -0.4855 +58876TIP3 H286692 0.299 1.617 13.311 -0.2774 -0.1924 -1.5545 +58877TIP3 OH286693 9.117 2.102 13.507 -0.1454 0.1725 0.2028 +58877TIP3 H186694 9.182 2.049 13.461 0.1780 0.6477 0.1002 +58877TIP3 H286695 9.168 2.162 13.561 -0.4368 1.5047 -0.9419 +58878TIP3 OH286696 10.337 3.700 13.615 0.2126 0.5198 0.1521 +58878TIP3 H186697 10.354 3.645 13.691 0.2354 -1.3783 -1.1701 +58878TIP3 H286698 10.244 3.686 13.596 0.4184 0.2537 -0.7000 +58879TIP3 OH286699 5.499 1.723 13.426 -0.1437 0.2433 0.0849 +58879TIP3 H186700 5.487 1.712 13.332 -2.5534 1.1487 0.2223 +58879TIP3 H286701 5.438 1.660 13.466 0.8884 -0.1788 1.0716 +58880TIP3 OH286702 10.124 -0.010 11.771 -0.1802 -0.1099 -0.0912 +58880TIP3 H186703 10.149 0.078 11.742 0.0011 0.6719 2.2717 +58880TIP3 H286704 10.205 -0.060 11.767 -0.1534 -0.0200 -0.8550 +58881TIP3 OH286705 11.106 9.149 13.749 -0.0450 -0.8277 -0.5445 +58881TIP3 H186706 11.072 9.064 13.719 -1.5855 -0.4267 -0.0290 +58881TIP3 H286707 11.137 9.192 13.669 -0.2112 -1.4571 -0.9519 +58882TIP3 OH286708 3.273 5.737 12.446 -0.2793 0.9858 0.2146 +58882TIP3 H186709 3.331 5.661 12.450 -0.0894 1.1386 0.3760 +58882TIP3 H286710 3.218 5.729 12.524 -1.6703 -0.1079 -0.8337 +58883TIP3 OH286711 4.582 2.072 14.167 -0.2608 -0.1247 -1.0342 +58883TIP3 H186712 4.501 2.027 14.191 0.5847 -0.3812 1.6938 +58883TIP3 H286713 4.633 2.006 14.121 0.5167 -1.7732 1.9670 +58884TIP3 OH286714 8.270 2.202 8.470 0.4095 -0.0197 0.3925 +58884TIP3 H186715 8.253 2.134 8.536 2.0278 -1.5804 -0.6944 +58884TIP3 H286716 8.216 2.177 8.396 1.8377 -0.8233 -0.4211 +58885TIP3 OH286717 0.141 1.464 10.635 -0.3664 0.1101 -0.1380 +58885TIP3 H186718 0.206 1.431 10.573 -2.7829 -2.5140 -1.5101 +58885TIP3 H286719 0.077 1.510 10.581 -1.7313 -0.8887 0.5661 +58886TIP3 OH286720 8.630 8.135 12.705 -0.6332 -0.5213 -0.2980 +58886TIP3 H186721 8.698 8.076 12.739 0.7423 -1.1800 -3.7393 +58886TIP3 H286722 8.565 8.076 12.665 -0.1028 0.1631 -2.2929 +58887TIP3 OH286723 8.109 1.992 14.958 0.2938 -0.7304 -0.2081 +58887TIP3 H186724 8.076 1.966 15.044 -1.9562 -1.0697 -1.0946 +58887TIP3 H286725 8.113 2.088 14.962 -0.2952 -0.7152 0.1240 +58888TIP3 OH286726 6.998 0.138 12.610 -0.1565 -0.4980 -0.2122 +58888TIP3 H186727 7.093 0.151 12.604 -0.1898 -0.5747 -1.0692 +58888TIP3 H286728 6.984 0.106 12.699 0.9552 -3.0015 -0.8497 +58889TIP3 OH286729 2.725 7.582 9.112 -0.5040 0.3929 -0.0604 +58889TIP3 H186730 2.640 7.562 9.073 0.0109 -0.4086 -0.8006 +58889TIP3 H286731 2.705 7.642 9.184 -1.9510 -1.4916 1.1861 +58890TIP3 OH286732 4.630 0.443 14.149 -0.1683 0.4578 -0.1060 +58890TIP3 H186733 4.587 0.426 14.233 -2.7211 1.0420 -1.2266 +58890TIP3 H286734 4.578 0.395 14.085 1.7097 0.0488 -1.4057 +58891TIP3 OH286735 6.900 1.209 9.547 -0.1360 -0.1643 -0.1874 +58891TIP3 H186736 6.897 1.114 9.537 -0.3761 -0.1428 -0.3301 +58891TIP3 H286737 6.967 1.224 9.613 -1.0677 -0.5139 0.8723 +58892TIP3 OH286738 4.582 9.041 8.058 0.6780 -0.3416 0.4067 +58892TIP3 H186739 4.501 9.005 8.093 0.3516 -0.1636 -0.1438 +58892TIP3 H286740 4.610 8.976 7.992 0.5308 0.0008 0.0018 +58893TIP3 OH286741 10.130 8.915 9.707 -0.3761 0.4230 -0.2881 +58893TIP3 H186742 10.139 8.876 9.794 -1.4246 -0.0224 -0.3646 +58893TIP3 H286743 10.058 8.977 9.717 -1.4935 -0.6846 -1.1781 +58894TIP3 OH286744 7.937 3.278 12.891 -0.2786 -0.3764 -0.0948 +58894TIP3 H186745 7.926 3.243 12.803 0.4647 -1.7051 0.3113 +58894TIP3 H286746 8.021 3.243 12.920 -1.2582 -1.3622 1.7525 +58895TIP3 OH286747 2.022 10.347 13.988 -0.2326 0.0389 -0.2900 +58895TIP3 H186748 2.029 10.417 14.053 -1.0938 -1.0884 1.0892 +58895TIP3 H286749 2.110 10.338 13.952 0.3282 0.5227 0.9256 +58896TIP3 OH286750 4.310 9.797 13.571 -0.1058 -0.3265 -0.3081 +58896TIP3 H186751 4.391 9.819 13.617 -0.1019 -1.8294 0.4467 +58896TIP3 H286752 4.243 9.792 13.639 -0.6124 -0.1657 -0.7842 +58897TIP3 OH286753 4.010 8.010 13.162 -0.3956 -0.1367 0.3239 +58897TIP3 H186754 3.955 7.995 13.085 -0.0518 1.4939 -0.3006 +58897TIP3 H286755 4.066 7.933 13.167 0.2884 0.1571 -1.7377 +58898TIP3 OH286756 2.058 1.752 12.764 -0.3746 -0.5472 0.4664 +58898TIP3 H186757 2.120 1.697 12.715 0.7027 -0.2837 1.5046 +58898TIP3 H286758 2.053 1.711 12.850 -0.5862 0.2176 0.8209 +58899TIP3 OH286759 2.563 10.154 14.064 -0.7884 -0.4464 -0.5339 +58899TIP3 H186760 2.550 10.134 13.971 0.8589 2.0216 -1.3758 +58899TIP3 H286761 2.495 10.218 14.085 -0.8762 -0.6587 -0.1551 +58900TIP3 OH286762 10.604 3.777 9.327 -0.2646 0.2107 0.8834 +58900TIP3 H186763 10.576 3.689 9.352 -0.0836 0.1892 1.0050 +58900TIP3 H286764 10.697 3.768 9.306 -0.0314 0.5518 1.7467 +58901TIP3 OH286765 6.891 2.561 11.401 -0.1355 0.3472 -0.2564 +58901TIP3 H186766 6.985 2.577 11.417 -0.4490 2.8091 -0.3610 +58901TIP3 H286767 6.848 2.595 11.480 -0.9897 -0.0763 -0.5346 +58902TIP3 OH286768 5.081 10.826 14.151 0.0399 -0.5799 0.1564 +58902TIP3 H186769 5.065 10.786 14.065 0.9201 -2.4080 0.8025 +58902TIP3 H286770 5.131 10.905 14.131 -0.5981 -0.4493 -1.0641 +58903TIP3 OH286771 9.299 7.866 9.454 -0.3001 -0.3406 -0.2602 +58903TIP3 H186772 9.338 7.779 9.443 -1.0326 -1.2008 2.8578 +58903TIP3 H286773 9.372 7.926 9.439 0.5262 -1.5370 -1.2780 +58904TIP3 OH286774 8.886 6.367 13.993 0.6372 -0.4167 0.2724 +58904TIP3 H186775 8.907 6.300 14.058 -1.3659 -0.6478 0.7324 +58904TIP3 H286776 8.919 6.332 13.910 -2.3509 -3.1349 0.0642 +58905TIP3 OH286777 6.305 6.046 13.689 0.7326 -0.3020 -0.0976 +58905TIP3 H186778 6.265 5.960 13.699 2.3927 -1.0876 0.2190 +58905TIP3 H286779 6.251 6.105 13.742 0.1675 -1.3444 0.5156 +58906TIP3 OH286780 6.352 10.549 11.599 0.2169 -0.3178 -0.0173 +58906TIP3 H186781 6.421 10.498 11.642 0.4209 0.2768 0.3668 +58906TIP3 H286782 6.399 10.611 11.543 -0.0096 -0.0589 0.0773 +58907TIP3 OH286783 2.653 10.448 10.667 0.0021 0.2466 -0.4074 +58907TIP3 H186784 2.706 10.369 10.654 -0.1045 0.3168 -1.3365 +58907TIP3 H286785 2.711 10.520 10.644 -0.1810 0.3807 -0.4522 +58908TIP3 OH286786 1.244 0.951 10.978 0.3569 0.2334 -0.4054 +58908TIP3 H186787 1.215 0.893 10.908 -0.5639 0.4476 -0.2046 +58908TIP3 H286788 1.164 0.983 11.019 0.7115 3.2514 -1.7966 +58909TIP3 OH286789 7.861 7.079 11.133 -0.1880 -0.3529 0.5754 +58909TIP3 H186790 7.939 7.052 11.182 0.3350 0.0691 -0.0085 +58909TIP3 H286791 7.803 7.116 11.199 0.5513 0.3114 0.8735 +58910TIP3 OH286792 0.858 8.483 11.203 0.2054 0.6822 0.3314 +58910TIP3 H186793 0.815 8.506 11.121 1.0348 1.0824 -0.0117 +58910TIP3 H286794 0.938 8.537 11.204 0.2163 0.6798 1.3925 +58911TIP3 OH286795 0.670 7.716 9.864 0.0795 0.2307 -0.5615 +58911TIP3 H186796 0.761 7.738 9.882 -0.0082 0.3382 -0.2536 +58911TIP3 H286797 0.660 7.627 9.898 -0.1229 0.4847 0.0540 +58912TIP3 OH286798 3.117 8.552 10.512 -0.0252 0.2158 0.4338 +58912TIP3 H186799 3.055 8.579 10.445 0.1252 0.1900 0.2817 +58912TIP3 H286800 3.131 8.459 10.496 -1.1834 -0.1734 1.4775 +58913TIP3 OH286801 5.275 0.290 14.524 -0.0843 0.4694 0.3082 +58913TIP3 H186802 5.341 0.225 14.549 0.1035 0.0360 -1.2128 +58913TIP3 H286803 5.323 0.373 14.523 0.6422 0.0725 -1.3886 +58914TIP3 OH286804 10.325 10.004 14.701 -0.1372 -0.4724 0.1742 +58914TIP3 H186805 10.243 10.017 14.653 -0.0279 0.9723 0.3380 +58914TIP3 H286806 10.309 9.926 14.755 -0.8472 -1.1152 -0.9293 +58915TIP3 OH286807 11.138 8.621 13.391 0.5777 0.2273 0.0455 +58915TIP3 H186808 11.163 8.696 13.337 -0.5383 1.1159 0.7191 +58915TIP3 H286809 11.057 8.589 13.352 0.0702 0.5230 0.8091 +58916TIP3 OH286810 5.745 1.517 14.392 0.3037 0.5159 -0.3724 +58916TIP3 H186811 5.840 1.523 14.383 0.1857 2.5408 -0.6971 +58916TIP3 H286812 5.730 1.511 14.486 0.7243 0.3530 -0.3129 +58917TIP3 OH286813 11.072 2.386 14.603 -0.4821 0.0292 -0.0345 +58917TIP3 H186814 11.026 2.467 14.583 -1.9500 -0.2583 1.8888 +58917TIP3 H286815 11.003 2.320 14.612 0.4782 -0.9118 0.7455 +58918TIP3 OH286816 6.486 3.287 13.136 -0.3410 0.2699 0.4853 +58918TIP3 H186817 6.416 3.306 13.198 0.7331 -0.6748 2.0744 +58918TIP3 H286818 6.545 3.363 13.143 -1.0250 0.9341 -0.6444 +58919TIP3 OH286819 0.173 1.349 15.034 -0.2402 -0.3992 -0.0900 +58919TIP3 H186820 0.181 1.308 14.948 -0.7124 1.6278 -1.1406 +58919TIP3 H286821 0.084 1.385 15.035 0.7827 2.3362 -0.0497 +58920TIP3 OH286822 5.427 8.802 11.797 -0.3156 0.0022 -0.0694 +58920TIP3 H186823 5.522 8.794 11.795 -0.1979 0.4583 1.9362 +58920TIP3 H286824 5.410 8.885 11.841 -1.6375 -0.2004 -0.1504 +58921TIP3 OH286825 11.326 1.956 6.692 0.3539 -0.0437 -0.2168 +58921TIP3 H186826 11.281 1.903 6.758 -1.1000 1.4319 0.0866 +58921TIP3 H286827 11.411 1.976 6.730 0.1723 -0.5949 0.4854 +58922TIP3 OH286828 10.898 3.271 8.939 -0.4604 0.1388 -0.2087 +58922TIP3 H186829 10.830 3.281 8.873 0.1195 -0.3761 -0.9083 +58922TIP3 H286830 10.928 3.360 8.957 -0.8153 0.3051 -0.4334 +58923TIP3 OH286831 1.631 10.787 8.222 1.0290 0.2723 -0.0270 +58923TIP3 H186832 1.546 10.749 8.201 1.6627 -1.6068 0.6297 +58923TIP3 H286833 1.650 10.756 8.311 2.6471 0.2015 -0.3720 +58924TIP3 OH286834 7.810 6.807 12.670 0.3078 -0.0897 -0.2586 +58924TIP3 H186835 7.727 6.773 12.702 1.1527 -0.9749 1.0972 +58924TIP3 H286836 7.863 6.729 12.653 0.7652 0.4538 -1.4036 +58925TIP3 OH286837 4.969 3.249 13.550 0.3753 0.1964 0.0839 +58925TIP3 H186838 4.890 3.271 13.501 0.1776 -3.1567 -1.3615 +58925TIP3 H286839 4.940 3.186 13.615 1.7669 -0.8631 -0.2738 +58926TIP3 OH286840 6.648 8.562 14.987 -0.4398 -0.3140 0.2972 +58926TIP3 H186841 6.693 8.492 15.033 -0.8411 0.1424 1.4079 +58926TIP3 H286842 6.567 8.576 15.036 -0.1752 1.2159 0.3550 +58927TIP3 OH286843 2.327 6.573 12.101 0.1175 -0.5477 -0.2777 +58927TIP3 H186844 2.284 6.642 12.050 -0.4234 -0.6894 -0.0216 +58927TIP3 H286845 2.271 6.496 12.087 -0.1736 -0.5297 0.7160 +58928TIP3 OH286846 0.925 9.576 10.043 0.1445 0.3006 -0.0005 +58928TIP3 H186847 0.833 9.598 10.029 0.4007 1.4988 0.0520 +58928TIP3 H286848 0.958 9.552 9.956 -0.6100 -1.8554 0.2486 +58929TIP3 OH286849 1.775 2.956 13.519 0.7433 0.0216 -0.8394 +58929TIP3 H186850 1.760 3.046 13.546 -1.7929 0.3166 -2.8377 +58929TIP3 H286851 1.778 2.959 13.423 0.4300 -2.0326 -0.9723 +58930TIP3 OH286852 2.391 4.607 12.541 -0.0099 0.0595 0.5647 +58930TIP3 H186853 2.366 4.584 12.631 0.0139 -0.6142 0.4013 +58930TIP3 H286854 2.487 4.607 12.543 0.0527 -2.1079 0.0289 +58931TIP3 OH286855 6.123 3.324 12.627 0.1902 0.2911 0.1815 +58931TIP3 H186856 6.106 3.340 12.720 -0.7581 -0.2224 0.1045 +58931TIP3 H286857 6.109 3.409 12.585 -0.7173 0.2316 0.3353 +58932TIP3 OH286858 9.863 0.244 8.106 0.0822 0.6361 0.3053 +58932TIP3 H186859 9.894 0.311 8.045 -1.3294 0.2163 -0.9278 +58932TIP3 H286860 9.915 0.166 8.086 2.4397 1.5040 2.4104 +58933TIP3 OH286861 9.942 0.500 9.878 0.2546 0.7701 0.0581 +58933TIP3 H186862 9.914 0.500 9.786 1.3807 0.6055 -0.3004 +58933TIP3 H286863 9.978 0.588 9.892 0.0473 0.8085 0.3551 +58934TIP3 OH286864 6.118 5.220 10.984 -0.1709 0.4582 -0.5904 +58934TIP3 H186865 6.156 5.296 10.940 -0.5961 0.3396 -1.1774 +58934TIP3 H286866 6.031 5.249 11.011 0.0722 0.5153 0.1447 +58935TIP3 OH286867 4.933 0.228 13.355 -0.3915 -0.3108 -0.3604 +58935TIP3 H186868 4.904 0.137 13.362 0.4325 -0.4899 0.9430 +58935TIP3 H286869 4.962 0.237 13.264 0.5782 -1.6849 -0.2119 +58936TIP3 OH286870 3.306 7.605 11.455 -0.7260 -0.0841 -0.3027 +58936TIP3 H186871 3.284 7.528 11.507 -0.4787 0.2469 0.3048 +58936TIP3 H286872 3.343 7.570 11.374 -0.9755 -0.6070 -0.1944 +58937TIP3 OH286873 5.444 5.946 12.041 -0.3120 -0.2013 0.2565 +58937TIP3 H186874 5.473 6.033 12.012 -0.0621 -0.4013 -0.1096 +58937TIP3 H286875 5.524 5.894 12.044 -0.5996 -0.7286 -0.6592 +58938TIP3 OH286876 6.790 11.417 11.695 -0.0935 0.0949 -0.1088 +58938TIP3 H186877 6.743 11.459 11.767 -1.8499 -0.8742 -0.6137 +58938TIP3 H286878 6.834 11.489 11.650 0.0889 0.8622 1.2420 +58939TIP3 OH286879 6.605 9.754 13.944 -0.1375 -0.2811 -0.0117 +58939TIP3 H186880 6.638 9.681 13.996 -0.5240 -0.9043 -0.6326 +58939TIP3 H286881 6.664 9.761 13.870 0.5806 0.7913 0.6246 +58940TIP3 OH286882 4.215 0.414 14.174 -0.2586 0.2391 0.3019 +58940TIP3 H186883 4.218 0.408 14.269 -1.3608 -1.1785 0.2718 +58940TIP3 H286884 4.122 0.406 14.152 -0.1586 1.6742 -0.8521 +58941TIP3 OH286885 1.376 0.225 11.791 -0.2191 0.3629 -0.0404 +58941TIP3 H186886 1.402 0.270 11.711 0.5065 0.8806 0.4717 +58941TIP3 H286887 1.450 0.168 11.812 -0.8684 -0.6325 -0.3363 +58942TIP3 OH286888 10.617 6.708 11.393 0.1219 0.1916 0.6191 +58942TIP3 H186889 10.602 6.624 11.436 0.0742 -1.7615 -2.7959 +58942TIP3 H286890 10.533 6.753 11.396 0.2189 0.3234 2.7320 +58943TIP3 OH286891 10.059 1.120 9.049 -0.1331 0.0764 0.0989 +58943TIP3 H186892 10.081 1.027 9.046 0.0293 0.1472 -1.7357 +58943TIP3 H286893 10.069 1.151 8.959 2.2411 2.4485 1.0218 +58944TIP3 OH286894 10.856 9.661 13.630 -0.5620 0.2930 0.1186 +58944TIP3 H186895 10.808 9.578 13.620 0.3395 -0.1666 -0.5917 +58944TIP3 H286896 10.882 9.663 13.722 -0.0514 -0.5348 0.0055 +58945TIP3 OH286897 6.685 3.426 9.919 0.8020 -0.6198 -0.3146 +58945TIP3 H186898 6.594 3.450 9.935 1.4374 0.7758 1.4620 +58945TIP3 H286899 6.709 3.477 9.841 0.6388 0.6433 0.4278 +58946TIP3 OH286900 8.924 3.428 12.275 -0.1634 -0.2308 -0.4177 +58946TIP3 H186901 9.006 3.392 12.240 0.7254 2.6574 -1.5377 +58946TIP3 H286902 8.942 3.443 12.368 0.5860 0.3419 -0.6480 +58947TIP3 OH286903 5.161 10.011 12.237 -0.8626 -0.0512 0.4949 +58947TIP3 H186904 5.224 10.042 12.302 0.6149 -0.2480 -0.7706 +58947TIP3 H286905 5.123 9.932 12.276 1.4451 -1.3265 0.3822 +58948TIP3 OH286906 3.835 2.349 15.032 -0.5802 -0.1248 -0.0990 +58948TIP3 H186907 3.742 2.366 15.048 -0.4763 0.0080 0.3743 +58948TIP3 H286908 3.855 2.271 15.084 -0.2441 0.3050 0.4293 +58949TIP3 OH286909 8.240 2.472 13.208 0.5424 -0.2930 -0.0721 +58949TIP3 H186910 8.210 2.536 13.144 1.1550 1.1929 1.0899 +58949TIP3 H286911 8.187 2.487 13.285 0.1251 -1.7688 -0.0410 +58950TIP3 OH286912 1.549 0.050 13.685 0.1081 -0.2604 -0.2720 +58950TIP3 H186913 1.513 -0.025 13.733 -1.9885 1.2912 0.7146 +58950TIP3 H286914 1.598 0.010 13.613 1.0113 -2.6159 1.4963 +58951TIP3 OH286915 3.630 3.646 13.859 0.1229 -0.4408 0.1808 +58951TIP3 H186916 3.544 3.641 13.900 -0.7401 -3.1485 -1.6436 +58951TIP3 H286917 3.678 3.572 13.895 0.9037 -0.2063 -0.3578 +58952TIP3 OH286918 5.139 6.085 10.619 0.0671 0.5276 0.2513 +58952TIP3 H186919 5.043 6.085 10.614 0.0562 0.9802 0.3492 +58952TIP3 H286920 5.167 6.114 10.532 0.0647 1.8641 0.6706 +58953TIP3 OH286921 8.397 11.154 14.187 0.2251 0.2220 0.3834 +58953TIP3 H186922 8.386 11.159 14.282 0.5719 0.8477 0.3984 +58953TIP3 H286923 8.339 11.083 14.159 -1.1863 1.1529 0.8602 +58954TIP3 OH286924 5.511 5.543 9.435 -0.3199 0.4946 0.1796 +58954TIP3 H186925 5.482 5.467 9.384 0.8027 0.9576 -1.2013 +58954TIP3 H286926 5.431 5.595 9.448 -0.9658 -0.5385 0.5369 +58955TIP3 OH286927 1.861 0.857 11.307 0.0541 -0.2091 -0.2218 +58955TIP3 H186928 1.793 0.835 11.244 -1.0298 1.8021 0.1754 +58955TIP3 H286929 1.823 0.833 11.392 0.5177 -0.5971 -0.1172 +58956TIP3 OH286930 4.064 2.699 10.670 -0.2322 -0.0318 -0.1520 +58956TIP3 H186931 4.049 2.654 10.587 -1.0661 1.1027 -0.6384 +58956TIP3 H286932 4.078 2.629 10.733 1.4642 -0.9139 -1.4162 +58957TIP3 OH286933 8.712 5.747 11.638 -0.6934 0.4687 0.1056 +58957TIP3 H186934 8.727 5.717 11.727 1.0113 2.4696 0.5646 +58957TIP3 H286935 8.782 5.708 11.586 0.8923 2.6062 0.5099 +58958TIP3 OH286936 4.355 0.892 14.004 0.0890 0.5772 0.0455 +58958TIP3 H186937 4.288 0.858 13.945 -2.1324 0.1537 2.6338 +58958TIP3 H286938 4.430 0.834 13.990 -1.0226 -0.6862 -0.9846 +58959TIP3 OH286939 8.571 6.728 11.582 -0.4221 0.2669 0.4599 +58959TIP3 H186940 8.555 6.634 11.585 -0.0077 0.1858 0.2001 +58959TIP3 H286941 8.543 6.760 11.668 1.1735 -0.3700 1.2609 +58960TIP3 OH286942 7.896 9.668 10.285 -0.5107 -0.4012 0.3484 +58960TIP3 H186943 7.945 9.720 10.349 -2.4525 0.0593 1.5618 +58960TIP3 H286944 7.887 9.725 10.209 2.3489 -1.1690 -0.7191 +58961TIP3 OH286945 8.404 9.991 11.698 0.3299 -0.0006 -0.0301 +58961TIP3 H186946 8.362 10.043 11.630 -0.2521 -0.5108 -0.0708 +58961TIP3 H286947 8.408 10.050 11.774 0.3220 0.3329 -0.2877 +58962TIP3 OH286948 2.058 10.491 11.777 -0.2210 -0.0380 0.3954 +58962TIP3 H186949 2.066 10.551 11.851 -2.3487 -0.1839 0.8004 +58962TIP3 H286950 1.993 10.427 11.805 0.9970 -1.7832 -0.5470 +58963TIP3 OH286951 5.338 8.056 13.402 0.6309 0.8780 -0.7489 +58963TIP3 H186952 5.296 8.061 13.316 -0.4508 1.6796 -0.1939 +58963TIP3 H286953 5.350 8.147 13.428 1.7656 0.6513 -0.4123 +58964TIP3 OH286954 11.460 1.438 9.174 0.1881 -0.3231 0.2160 +58964TIP3 H186955 11.441 1.350 9.207 0.4251 -0.4307 0.0702 +58964TIP3 H286956 11.440 1.433 9.081 -0.9813 0.1264 0.4347 +58965TIP3 OH286957 2.281 6.946 9.341 -0.0146 -0.5993 0.8314 +58965TIP3 H186958 2.375 6.961 9.336 0.3284 -2.6684 0.1159 +58965TIP3 H286959 2.246 7.024 9.384 1.6662 1.4527 -1.2746 +58966TIP3 OH286960 4.304 4.591 14.032 0.4394 -0.0431 -0.2591 +58966TIP3 H186961 4.278 4.501 14.017 -1.7838 0.2838 1.1108 +58966TIP3 H286962 4.225 4.642 14.015 1.4568 1.5731 -0.3433 +58967TIP3 OH286963 3.845 3.460 12.055 0.0997 -0.5949 -0.1313 +58967TIP3 H186964 3.866 3.400 11.983 3.6176 2.1940 -1.7298 +58967TIP3 H286965 3.910 3.440 12.122 1.7064 1.6107 -0.9226 +58968TIP3 OH286966 9.389 5.612 9.630 0.0031 0.2383 0.1228 +58968TIP3 H186967 9.362 5.552 9.699 -0.4337 0.9575 0.5894 +58968TIP3 H286968 9.438 5.558 9.568 -1.3861 -0.8342 -0.0817 +58969TIP3 OH286969 5.538 10.051 12.229 -0.5426 0.3316 -0.2076 +58969TIP3 H186970 5.460 10.049 12.284 -1.2384 -0.5517 -1.1826 +58969TIP3 H286971 5.562 10.143 12.224 -0.5051 0.4321 1.4990 +58970TIP3 OH286972 5.711 7.043 12.706 0.2229 0.1478 0.3443 +58970TIP3 H186973 5.691 6.954 12.734 0.1135 -0.3465 -1.2048 +58970TIP3 H286974 5.787 7.069 12.758 -1.5528 0.3252 3.0130 +58971TIP3 OH286975 4.237 10.550 10.281 -0.6733 0.5092 0.3291 +58971TIP3 H186976 4.179 10.561 10.206 -0.7250 -0.3205 0.2480 +58971TIP3 H286977 4.199 10.605 10.349 -1.3907 0.1866 0.1883 +58972TIP3 OH286978 6.280 6.766 9.976 0.5579 -0.1308 -0.3864 +58972TIP3 H186979 6.241 6.720 10.050 0.4608 1.6440 0.7404 +58972TIP3 H286980 6.363 6.801 10.011 0.9620 -0.0395 -1.4003 +58973TIP3 OH286981 0.514 1.642 10.465 0.0768 -0.1888 -0.5577 +58973TIP3 H186982 0.582 1.609 10.407 0.6928 1.1815 -0.6492 +58973TIP3 H286983 0.440 1.661 10.408 0.2246 -0.0773 -0.7139 +58974TIP3 OH286984 4.213 6.871 9.837 0.1800 0.1395 0.2055 +58974TIP3 H186985 4.269 6.836 9.768 -0.2959 2.5232 -1.5247 +58974TIP3 H286986 4.126 6.876 9.798 -0.3664 0.4039 1.3948 +58975TIP3 OH286987 1.082 11.404 8.585 0.1123 -0.3937 0.0783 +58975TIP3 H186988 1.163 11.451 8.606 -0.3829 -0.0222 1.2234 +58975TIP3 H286989 1.092 11.379 8.493 1.0656 0.5879 -0.1082 +58976TIP3 OH286990 3.719 10.810 15.059 -0.0652 -0.7260 0.0090 +58976TIP3 H186991 3.743 10.838 15.148 -1.8525 0.7983 0.0827 +58976TIP3 H286992 3.709 10.715 15.065 1.0345 -0.7853 1.1345 +58977TIP3 OH286993 7.681 10.547 11.164 0.2063 -0.5974 0.5349 +58977TIP3 H186994 7.666 10.476 11.102 -1.9607 -1.2021 1.6540 +58977TIP3 H286995 7.775 10.563 11.159 0.3140 -1.4751 -1.9298 +58978TIP3 OH286996 4.790 7.862 14.660 -0.1973 -0.8365 -0.0601 +58978TIP3 H186997 4.773 7.948 14.698 -1.1744 -0.7803 -0.6129 +58978TIP3 H286998 4.885 7.853 14.666 -0.2319 -0.4635 1.5845 +58979TIP3 OH286999 0.402 10.028 13.710 -0.1542 -0.3611 0.1876 +58979TIP3 H187000 0.356 10.103 13.747 0.4119 -0.6394 1.5315 +58979TIP3 H287001 0.402 10.044 13.616 0.8459 1.8765 0.4892 +58980TIP3 OH287002 9.816 6.360 12.319 -0.8772 -0.5431 0.5165 +58980TIP3 H187003 9.899 6.406 12.329 -1.4094 0.6192 -0.1896 +58980TIP3 H287004 9.807 6.310 12.399 0.5603 -0.7882 0.5529 +58981TIP3 OH287005 9.421 1.784 7.815 0.6413 -0.0589 0.2204 +58981TIP3 H187006 9.434 1.856 7.876 -0.3968 0.2708 0.0715 +58981TIP3 H287007 9.342 1.739 7.847 -0.3093 0.5115 -1.2274 +58982TIP3 OH287008 7.054 5.997 8.325 0.0152 0.1194 -0.0944 +58982TIP3 H187009 7.080 5.999 8.417 0.2106 0.6253 -0.1613 +58982TIP3 H287010 6.971 5.949 8.325 -0.2798 0.6201 0.4131 +58983TIP3 OH287011 11.320 1.601 13.339 0.4653 0.4396 0.2333 +58983TIP3 H187012 11.388 1.582 13.274 -0.1163 2.4586 -1.0639 +58983TIP3 H287013 11.251 1.645 13.289 -2.2503 -2.2496 1.3130 +58984TIP3 OH287014 10.551 3.481 11.934 0.2007 -0.2405 -0.5257 +58984TIP3 H187015 10.462 3.516 11.936 -1.0818 -3.1646 -1.0149 +58984TIP3 H287016 10.591 3.512 12.015 -0.4611 2.8358 -1.2336 +58985TIP3 OH287017 1.122 7.201 13.330 -0.7053 0.3053 0.5166 +58985TIP3 H187018 1.186 7.158 13.387 -0.0429 0.0578 -0.3896 +58985TIP3 H287019 1.038 7.160 13.352 -0.4934 0.3716 1.4529 +58986TIP3 OH287020 2.400 10.423 9.629 -0.3697 -0.2874 -0.2516 +58986TIP3 H187021 2.385 10.362 9.557 0.0569 0.3041 -0.8593 +58986TIP3 H287022 2.446 10.497 9.588 2.2458 -1.0670 1.0897 +58987TIP3 OH287023 2.954 2.262 9.897 -0.8606 -0.1893 -0.5687 +58987TIP3 H187024 2.973 2.355 9.904 0.4364 -0.5354 1.3625 +58987TIP3 H287025 2.871 2.257 9.851 -0.6421 1.8775 -1.2705 +58988TIP3 OH287026 8.911 2.275 13.446 0.9605 -0.4353 -0.8336 +58988TIP3 H187027 8.897 2.231 13.363 0.9021 -0.4431 -0.8201 +58988TIP3 H287028 8.994 2.241 13.478 0.3869 -1.3781 -0.2927 +58989TIP3 OH287029 8.207 1.607 15.009 0.3672 0.1614 -0.4158 +58989TIP3 H187030 8.188 1.666 14.937 -1.4532 -0.4817 -0.4969 +58989TIP3 H287031 8.303 1.597 15.006 0.5536 1.8194 -1.3706 +58990TIP3 OH287032 7.059 7.910 13.480 0.6027 0.2778 0.5494 +58990TIP3 H187033 7.017 7.995 13.465 0.3471 -0.0399 -0.6470 +58990TIP3 H287034 7.077 7.908 13.574 -0.3148 1.2309 0.7614 +58991TIP3 OH287035 7.344 6.077 9.017 0.2771 -0.0870 -0.2345 +58991TIP3 H187036 7.276 6.144 9.002 -0.4368 -0.9307 -0.8407 +58991TIP3 H287037 7.374 6.053 8.929 0.0661 -1.0238 -0.0591 +58992TIP3 OH287038 9.038 0.499 11.220 0.4680 -0.2448 -0.2678 +58992TIP3 H187039 9.018 0.486 11.312 1.1201 1.3581 0.1493 +58992TIP3 H287040 9.109 0.437 11.202 -0.3002 -1.2313 0.0324 +58993TIP3 OH287041 1.545 6.539 13.976 -0.2893 0.0215 -0.3309 +58993TIP3 H187042 1.455 6.566 13.994 -0.7919 -0.9301 -1.3165 +58993TIP3 H287043 1.537 6.458 13.925 1.1257 -0.1819 -0.2821 +58994TIP3 OH287044 8.429 11.144 10.136 0.2363 -0.1775 -0.0407 +58994TIP3 H187045 8.415 11.184 10.221 -1.2425 -0.2931 -0.1981 +58994TIP3 H287046 8.361 11.182 10.080 -0.3089 -1.8341 -0.5567 +58995TIP3 OH287047 1.132 9.263 12.871 0.2363 -0.4234 -0.0327 +58995TIP3 H187048 1.127 9.273 12.966 0.0491 -0.1306 -0.0718 +58995TIP3 H287049 1.148 9.351 12.839 1.5787 -0.6985 -0.1936 +58996TIP3 OH287050 7.050 1.321 14.244 -0.5825 0.0327 0.4231 +58996TIP3 H187051 7.034 1.286 14.332 -2.6718 -1.6568 -0.5476 +58996TIP3 H287052 7.121 1.266 14.210 0.4489 0.8930 1.1233 +58997TIP3 OH287053 3.076 4.352 13.116 -0.5068 -0.2520 -0.3434 +58997TIP3 H187054 2.994 4.311 13.142 -0.4590 -0.2771 -0.2321 +58997TIP3 H287055 3.143 4.308 13.169 -0.2158 -1.4461 -1.6239 +58998TIP3 OH287056 6.884 4.688 10.137 0.0240 0.6185 0.2218 +58998TIP3 H187057 6.913 4.762 10.084 0.5405 -0.0086 -0.3809 +58998TIP3 H287058 6.797 4.666 10.101 -0.4684 1.3978 0.8986 +58999TIP3 OH287059 2.617 1.894 10.206 0.0619 -0.1166 0.0052 +58999TIP3 H187060 2.670 1.830 10.159 1.1953 2.6376 -2.8075 +58999TIP3 H287061 2.586 1.954 10.138 -0.3744 2.7104 2.4844 +59000TIP3 OH287062 9.361 11.158 12.149 0.1637 0.2603 -0.2066 +59000TIP3 H187063 9.402 11.218 12.212 -0.8217 1.2717 -0.5072 +59000TIP3 H287064 9.292 11.114 12.198 -0.3574 0.7713 -0.4730 +59001TIP3 OH287065 2.915 0.607 8.387 -0.1300 0.2571 0.5238 +59001TIP3 H187066 2.966 0.611 8.468 0.4032 2.0651 0.1581 +59001TIP3 H287067 2.966 0.550 8.330 0.2779 0.1899 0.9453 +59002TIP3 OH287068 8.797 5.315 11.906 -0.1015 -0.5068 0.3529 +59002TIP3 H187069 8.846 5.395 11.892 1.2047 -1.3012 0.1815 +59002TIP3 H287070 8.705 5.340 11.897 0.3405 0.4677 -2.4597 +59003TIP3 OH287071 5.003 10.625 11.985 0.3790 0.4516 0.0483 +59003TIP3 H187072 5.060 10.588 12.053 0.8501 -2.2927 -1.6966 +59003TIP3 H287073 5.058 10.626 11.906 -0.9931 0.8950 -0.9334 +59004TIP3 OH287074 6.780 10.244 8.296 -0.5152 0.3091 -0.2304 +59004TIP3 H187075 6.773 10.167 8.353 0.0222 -1.5721 -2.5435 +59004TIP3 H287076 6.693 10.254 8.257 -0.4896 0.6532 -0.2026 +59005TIP3 OH287077 7.647 8.945 10.474 0.2093 -0.0606 0.2478 +59005TIP3 H187078 7.654 8.912 10.385 0.2681 -0.9995 0.5832 +59005TIP3 H287079 7.566 8.907 10.508 -0.1408 0.8010 0.3891 +59006TIP3 OH287080 1.850 3.522 13.975 -0.1748 0.3812 0.6673 +59006TIP3 H187081 1.864 3.609 13.938 -1.2657 -0.3322 -1.6312 +59006TIP3 H287082 1.755 3.511 13.973 0.0153 -1.8156 -1.7147 +59007TIP3 OH287083 9.894 8.575 14.385 -0.3218 -0.0922 -0.1754 +59007TIP3 H187084 9.863 8.660 14.354 0.1296 -0.1120 -0.6717 +59007TIP3 H287085 9.817 8.517 14.377 -0.7631 0.3665 0.5950 +59008TIP3 OH287086 2.835 6.406 15.055 -0.0653 0.0058 -0.2199 +59008TIP3 H187087 2.789 6.473 15.005 0.5853 1.4431 1.0363 +59008TIP3 H287088 2.923 6.404 15.018 -0.2288 -0.5264 -0.5869 +59009TIP3 OH287089 6.736 9.295 11.711 -0.1529 -0.4481 -0.3831 +59009TIP3 H187090 6.700 9.306 11.623 -0.2583 -0.9983 -0.4082 +59009TIP3 H287091 6.708 9.374 11.757 -2.5485 -1.4157 -0.0250 +59010TIP3 OH287092 11.475 11.308 13.569 -0.1527 -0.6896 -0.6339 +59010TIP3 H187093 11.471 11.306 13.664 -1.5530 -1.1938 -0.6853 +59010TIP3 H287094 11.471 11.401 13.546 0.1709 -0.5703 -0.2159 +59011TIP3 OH287095 0.585 0.626 12.273 -0.4319 -0.0999 0.7282 +59011TIP3 H187096 0.593 0.588 12.185 -1.3216 1.5967 -0.1305 +59011TIP3 H287097 0.513 0.578 12.313 -0.3262 -0.5764 0.3592 +59012TIP3 OH287098 7.792 4.287 12.015 0.3006 -0.1775 -0.6199 +59012TIP3 H187099 7.784 4.371 12.060 0.1136 0.0421 -1.0539 +59012TIP3 H287100 7.742 4.226 12.070 0.0263 0.0976 -0.5590 +59013TIP3 OH287101 2.333 4.803 13.348 0.1211 -0.2955 0.6187 +59013TIP3 H187102 2.397 4.858 13.393 -1.3258 1.3373 0.7907 +59013TIP3 H287103 2.383 4.727 13.318 2.4155 1.4591 -0.3337 +59014TIP3 OH287104 5.429 5.573 8.134 -0.1401 0.4301 -0.2793 +59014TIP3 H187105 5.505 5.632 8.132 -0.1446 0.4871 0.7887 +59014TIP3 H287106 5.381 5.599 8.212 -0.2320 -0.8851 0.1250 +59015TIP3 OH287107 9.183 10.792 10.241 -0.1170 -0.5733 -0.6636 +59015TIP3 H187108 9.105 10.766 10.193 -2.1746 2.2498 0.8657 +59015TIP3 H287109 9.189 10.887 10.229 0.9572 -0.1850 2.1282 +59016TIP3 OH287110 10.413 1.647 12.172 0.5126 0.1017 0.1719 +59016TIP3 H187111 10.483 1.595 12.212 0.1374 -0.1874 0.4673 +59016TIP3 H287112 10.458 1.707 12.113 0.9244 -0.8246 -0.4732 +59017TIP3 OH287113 5.003 11.367 14.173 0.2142 -0.0704 -0.8035 +59017TIP3 H187114 4.925 11.415 14.146 1.8208 3.3808 0.0972 +59017TIP3 H287115 5.034 11.325 14.092 -1.7716 -0.4071 -1.4490 +59018TIP3 OH287116 1.537 0.426 10.228 -0.4075 0.0757 -0.4281 +59018TIP3 H187117 1.568 0.371 10.156 -0.8518 1.4668 -1.7280 +59018TIP3 H287118 1.444 0.440 10.210 -0.5243 0.4604 0.4255 +59019TIP3 OH287119 9.878 8.676 11.866 -0.1032 0.0645 0.4235 +59019TIP3 H187120 9.848 8.733 11.936 -1.9547 -1.0299 0.5958 +59019TIP3 H287121 9.834 8.710 11.787 0.0703 -0.1444 0.2356 +59020TIP3 OH287122 2.934 1.029 10.593 0.3377 -0.8927 0.0663 +59020TIP3 H187123 2.889 0.947 10.572 0.2867 -0.9843 0.5317 +59020TIP3 H287124 3.026 1.006 10.599 0.4079 -0.7747 -0.5252 +59021TIP3 OH287125 11.534 5.639 14.448 0.0730 0.3607 0.1900 +59021TIP3 H187126 11.477 5.601 14.515 1.0243 -0.9194 0.2985 +59021TIP3 H287127 11.547 5.730 14.477 -0.3010 0.0995 1.2297 +59022TIP3 OH287128 2.916 1.381 9.856 -0.3099 -0.0710 -0.0972 +59022TIP3 H187129 2.989 1.430 9.820 -1.0397 -0.1568 -1.8045 +59022TIP3 H287130 2.919 1.297 9.811 -0.6089 -0.6218 0.8875 +59023TIP3 OH287131 8.264 0.204 13.806 -0.4311 0.0459 -0.1522 +59023TIP3 H187132 8.323 0.275 13.834 1.4475 -1.2201 -0.6957 +59023TIP3 H287133 8.303 0.125 13.843 -2.0211 -0.8291 -0.2517 +59024TIP3 OH287134 0.940 3.467 11.164 -0.2734 -0.0697 -0.1608 +59024TIP3 H187135 0.863 3.481 11.108 0.8334 0.8116 -1.5541 +59024TIP3 H287136 1.013 3.460 11.102 1.0452 1.1892 1.1676 +59025TIP3 OH287137 4.852 10.074 10.003 0.1345 0.4451 0.4886 +59025TIP3 H187138 4.792 10.025 10.059 1.3392 -1.1505 0.4586 +59025TIP3 H287139 4.801 10.149 9.973 -1.3376 -0.0325 1.6729 +59026TIP3 OH287140 3.637 5.279 13.756 -0.0410 0.1186 -0.4492 +59026TIP3 H187141 3.662 5.366 13.787 0.0288 -0.0601 0.0092 +59026TIP3 H287142 3.581 5.295 13.680 2.3821 0.5259 -2.2839 +59027TIP3 OH287143 6.936 2.766 8.956 -0.2673 0.1666 0.3943 +59027TIP3 H187144 6.960 2.731 9.042 0.2350 0.5659 0.4218 +59027TIP3 H287145 6.959 2.696 8.895 1.7380 0.7920 0.3404 +59028TIP3 OH287146 3.796 10.012 8.751 0.7270 -0.0591 -0.0479 +59028TIP3 H187147 3.832 10.100 8.764 0.1217 0.1976 -0.1055 +59028TIP3 H287148 3.802 9.970 8.837 -0.9764 0.7849 0.5131 +59029TIP3 OH287149 3.622 5.037 10.172 -0.6583 0.1401 0.1291 +59029TIP3 H187150 3.691 4.971 10.179 -0.7223 0.1613 1.1964 +59029TIP3 H287151 3.652 5.096 10.103 1.1695 1.0454 1.6002 +59030TIP3 OH287152 11.047 10.156 9.368 -0.5669 0.2619 0.1663 +59030TIP3 H187153 11.085 10.209 9.297 -2.1557 -0.1241 -1.0332 +59030TIP3 H287154 11.102 10.175 9.443 2.0665 -0.3819 -1.4657 +59031TIP3 OH287155 4.460 6.294 11.661 0.0415 -0.3757 -0.1015 +59031TIP3 H187156 4.531 6.257 11.608 0.0132 -0.5860 0.0068 +59031TIP3 H287157 4.460 6.242 11.741 -0.8638 -1.0102 -0.4976 +59032TIP3 OH287158 1.936 5.210 12.812 -0.1260 -0.1536 0.1728 +59032TIP3 H187159 1.991 5.135 12.832 0.3345 -0.3935 -1.7818 +59032TIP3 H287160 1.863 5.174 12.761 0.7780 0.8177 -1.9256 +59033TIP3 OH287161 8.634 2.247 12.202 -0.8158 -0.1781 0.2419 +59033TIP3 H187162 8.685 2.167 12.191 0.1667 0.4412 0.1840 +59033TIP3 H287163 8.673 2.290 12.279 -0.4753 0.8787 -0.5047 +59034TIP3 OH287164 10.043 7.513 13.341 -0.1933 -0.3017 -0.4519 +59034TIP3 H187165 9.961 7.487 13.382 -1.0715 -0.0628 -1.9627 +59034TIP3 H287166 10.023 7.597 13.299 1.4906 0.9249 1.0498 +59035TIP3 OH287167 10.689 2.184 7.259 0.0317 0.1372 -0.9321 +59035TIP3 H187168 10.730 2.187 7.172 1.2969 -0.2453 -0.3726 +59035TIP3 H287169 10.705 2.271 7.295 -0.4484 0.2788 -1.0549 +59036TIP3 OH287170 0.313 1.132 12.906 0.5292 -0.1256 -0.0644 +59036TIP3 H187171 0.325 1.160 12.997 -0.4022 0.2539 -0.0515 +59036TIP3 H287172 0.307 1.213 12.856 -1.7341 -0.2689 -0.0894 +59037TIP3 OH287173 5.496 0.326 12.738 -0.1532 0.6266 -0.2070 +59037TIP3 H187174 5.425 0.387 12.760 -0.5169 0.0960 0.1180 +59037TIP3 H287175 5.562 0.342 12.806 -0.7975 -0.2244 0.6541 +59038TIP3 OH287176 2.287 1.587 14.226 0.7440 -0.3430 0.0605 +59038TIP3 H187177 2.204 1.572 14.181 0.8085 3.9752 -2.0392 +59038TIP3 H287178 2.267 1.574 14.319 -2.3656 0.5768 -0.3648 +59039TIP3 OH287179 11.029 11.049 13.774 -0.1819 -0.3575 0.4415 +59039TIP3 H187180 10.945 11.046 13.729 0.4396 0.9661 -0.8733 +59039TIP3 H287181 11.094 11.043 13.704 0.8312 -1.0167 1.4049 +59040TIP3 OH287182 8.718 10.173 12.692 -0.7567 -0.6376 0.0156 +59040TIP3 H187183 8.677 10.218 12.765 -0.1740 0.2718 -0.2004 +59040TIP3 H287184 8.653 10.108 12.664 -1.7069 0.2175 0.1893 +59041TIP3 OH287185 6.892 3.087 11.936 0.2283 0.0439 -0.2571 +59041TIP3 H187186 6.947 3.118 12.008 0.4637 0.3944 -0.5852 +59041TIP3 H287187 6.866 3.166 11.890 -1.0567 -0.0716 0.2485 +59042TIP3 OH287188 0.842 1.510 12.870 -0.2128 0.0648 -0.0851 +59042TIP3 H187189 0.857 1.441 12.935 0.6645 1.5011 1.3448 +59042TIP3 H287190 0.897 1.583 12.900 -1.6556 1.6585 -1.0772 +59043TIP3 OH287191 10.733 7.750 13.307 0.7277 -0.1922 0.4821 +59043TIP3 H187192 10.685 7.700 13.373 -1.3490 2.6579 1.2771 +59043TIP3 H287193 10.710 7.708 13.224 -0.9824 -0.5413 1.1046 +59044TIP3 OH287194 7.078 11.334 11.663 -0.2514 -1.1573 0.3007 +59044TIP3 H187195 7.002 11.392 11.653 1.5057 1.0479 -0.8910 +59044TIP3 H287196 7.074 11.277 11.586 -1.6302 -2.2956 1.1545 +59045TIP3 OH287197 5.763 5.310 14.622 0.2813 -0.0038 0.4583 +59045TIP3 H187198 5.676 5.278 14.644 0.9665 -0.4151 2.9276 +59045TIP3 H287199 5.785 5.370 14.694 0.2214 3.9216 -2.4474 +59046TIP3 OH287200 7.685 6.492 12.074 -0.3896 -0.1445 0.0581 +59046TIP3 H187201 7.667 6.470 12.165 -0.7576 4.1702 1.2719 +59046TIP3 H287202 7.776 6.519 12.073 0.6027 -3.1186 -1.7067 +59047TIP3 OH287203 2.743 3.453 13.086 0.1501 -0.2410 0.1695 +59047TIP3 H187204 2.721 3.518 13.152 1.4702 -0.7515 1.1498 +59047TIP3 H287205 2.751 3.504 13.005 -2.5417 0.2336 0.1193 +59048TIP3 OH287206 4.630 9.745 12.297 0.5194 -1.1367 0.4840 +59048TIP3 H187207 4.712 9.732 12.345 -0.7168 -2.6809 2.3825 +59048TIP3 H287208 4.580 9.806 12.352 -0.1807 -1.4265 0.1854 +59049TIP3 OH287209 5.154 0.581 10.838 0.0955 1.1702 -0.1700 +59049TIP3 H187210 5.082 0.632 10.874 0.8669 1.3114 1.2540 +59049TIP3 H287211 5.181 0.629 10.759 -1.0425 1.3624 -0.4558 +59050TIP3 OH287212 7.416 0.610 14.057 -0.1086 0.0062 0.4852 +59050TIP3 H187213 7.465 0.611 14.139 -0.9195 2.5307 1.0369 +59050TIP3 H287214 7.476 0.571 13.994 -0.2117 -4.0804 2.5765 +59051TIP3 OH287215 0.815 8.473 7.637 0.5432 -0.1409 -0.3910 +59051TIP3 H187216 0.857 8.517 7.563 -0.5706 -1.0371 -1.6036 +59051TIP3 H287217 0.826 8.534 7.710 -0.8681 2.1675 -1.9662 +59052TIP3 OH287218 5.746 10.476 14.229 0.5713 0.1127 -0.7670 +59052TIP3 H187219 5.704 10.491 14.144 -0.2346 0.3970 -0.3268 +59052TIP3 H287220 5.839 10.488 14.212 0.3083 1.5179 -1.3422 +59053TIP3 OH287221 5.736 9.017 13.773 -0.4649 -0.0064 0.3266 +59053TIP3 H187222 5.719 9.010 13.679 -2.4174 0.4351 0.6219 +59053TIP3 H287223 5.814 8.962 13.787 0.6448 0.9433 -1.7198 +59054TIP3 OH287224 4.800 1.456 9.308 0.0919 0.3898 -0.0483 +59054TIP3 H187225 4.796 1.372 9.354 -0.3207 0.2775 -0.2877 +59054TIP3 H287226 4.710 1.490 9.311 0.0950 0.4633 -0.6141 +59055TIP3 OH287227 8.322 10.975 7.578 -0.1209 0.4015 -0.3232 +59055TIP3 H187228 8.294 10.997 7.667 0.8605 1.9687 -0.3733 +59055TIP3 H287229 8.246 10.998 7.523 -0.6109 -0.2693 0.0599 +59056TIP3 OH287230 7.314 2.627 14.005 -0.1396 -0.2309 0.3638 +59056TIP3 H187231 7.288 2.592 14.090 -1.8539 -1.7011 -0.6993 +59056TIP3 H287232 7.248 2.594 13.944 1.0509 0.7626 -1.5615 +59057TIP3 OH287233 3.665 10.149 7.794 0.8313 -0.0390 0.0577 +59057TIP3 H187234 3.646 10.242 7.810 0.0012 0.1765 -1.8433 +59057TIP3 H287235 3.616 10.129 7.714 -0.6077 -2.6594 1.4951 +59058TIP3 OH287236 6.507 9.529 10.046 -0.2065 0.2160 0.4358 +59058TIP3 H187237 6.511 9.509 9.952 1.3644 0.6624 0.3822 +59058TIP3 H287238 6.576 9.475 10.084 -1.2864 -0.4805 1.4521 +59059TIP3 OH287239 0.597 5.073 8.906 -0.2410 0.2873 -0.7958 +59059TIP3 H187240 0.682 5.092 8.945 -0.2839 -1.4871 0.2417 +59059TIP3 H287241 0.571 4.989 8.943 -2.4046 0.7199 -1.1541 +59060TIP3 OH287242 3.951 5.011 14.779 -0.4561 0.0814 0.3406 +59060TIP3 H187243 3.942 5.105 14.797 -3.2105 -0.0714 0.1111 +59060TIP3 H287244 3.925 5.002 14.687 0.2946 -0.8558 0.2100 +59061TIP3 OH287245 1.547 7.479 13.661 -0.0856 0.7050 -0.5621 +59061TIP3 H187246 1.471 7.422 13.657 -0.5045 1.0337 1.7173 +59061TIP3 H287247 1.620 7.421 13.684 -0.4758 0.9650 1.5521 +59062TIP3 OH287248 9.546 5.914 12.362 0.2833 0.5748 -0.5044 +59062TIP3 H187249 9.483 5.875 12.423 1.6787 -0.9354 0.0427 +59062TIP3 H287250 9.574 5.842 12.307 0.8456 1.4297 -1.3647 +59063TIP3 OH287251 0.490 7.039 13.394 -0.2068 -0.4573 -0.4886 +59063TIP3 H187252 0.436 7.107 13.434 -0.4604 -0.5660 -0.6495 +59063TIP3 H287253 0.546 7.086 13.332 1.2886 -0.0538 1.0956 +59064TIP3 OH287254 8.303 9.042 13.699 0.2256 -0.6550 0.5907 +59064TIP3 H187255 8.390 9.061 13.735 0.5037 0.5338 -0.6442 +59064TIP3 H287256 8.263 8.984 13.764 0.6546 1.4241 2.8835 +59065TIP3 OH287257 6.203 1.039 8.018 -0.0859 0.9259 -0.2887 +59065TIP3 H187258 6.163 1.007 7.937 -0.0689 0.2355 -0.0347 +59065TIP3 H287259 6.221 0.959 8.068 0.6322 1.2995 0.0564 +59066TIP3 OH287260 10.553 0.375 10.721 -0.1081 0.4981 0.1833 +59066TIP3 H187261 10.467 0.338 10.742 0.6628 0.0313 2.9280 +59066TIP3 H287262 10.609 0.299 10.708 -0.0682 0.8011 -1.6426 +59067TIP3 OH287263 5.967 3.548 14.727 0.0391 -0.0709 -0.2352 +59067TIP3 H187264 6.023 3.610 14.773 0.8713 -0.3512 -0.8511 +59067TIP3 H287265 5.922 3.601 14.661 -0.8814 0.2620 0.6340 +59068TIP3 OH287266 9.831 8.026 11.191 0.0803 -0.3932 -0.5778 +59068TIP3 H187267 9.875 8.051 11.272 0.4700 -0.6220 -0.7150 +59068TIP3 H287268 9.817 8.109 11.144 -1.0941 -0.1419 0.1880 +59069TIP3 OH287269 7.013 9.671 11.800 -0.1149 -0.3428 -0.3734 +59069TIP3 H187270 6.964 9.610 11.745 -0.2254 -0.2417 -0.3869 +59069TIP3 H287271 6.946 9.717 11.851 -0.1608 0.8314 -1.4297 +59070TIP3 OH287272 3.594 7.443 8.648 -0.0807 0.2774 -0.1666 +59070TIP3 H187273 3.524 7.497 8.611 0.2598 -0.2738 -1.7150 +59070TIP3 H287274 3.644 7.413 8.571 0.8792 -0.6620 0.7893 +59071TIP3 OH287275 1.463 9.388 8.467 0.2760 0.5082 -0.4187 +59071TIP3 H187276 1.456 9.298 8.500 -2.6990 0.9534 0.4731 +59071TIP3 H287277 1.503 9.378 8.380 0.5686 -1.5930 -0.0956 +59072TIP3 OH287278 4.542 10.573 9.374 -0.3668 0.3691 -0.2028 +59072TIP3 H187279 4.596 10.619 9.438 -1.4909 1.7872 -0.2246 +59072TIP3 H287280 4.594 10.573 9.294 -0.3243 1.5989 -0.1903 +59073TIP3 OH287281 1.119 5.156 13.402 -0.3995 0.0123 -0.3769 +59073TIP3 H187282 1.104 5.243 13.365 -0.7349 -0.4382 -1.3368 +59073TIP3 H287283 1.032 5.116 13.406 -0.0331 -0.9822 -1.7677 +59074TIP3 OH287284 2.231 8.281 12.719 0.2315 -0.4012 -0.5912 +59074TIP3 H187285 2.147 8.270 12.763 -0.6162 2.4840 -1.2543 +59074TIP3 H287286 2.209 8.284 12.626 1.4026 -1.8286 -0.9460 +59075TIP3 OH287287 7.508 0.145 15.384 0.3278 0.6133 0.0191 +59075TIP3 H187288 7.539 0.232 15.409 1.8984 -0.1737 0.9992 +59075TIP3 H287289 7.579 0.109 15.331 0.1742 -0.4539 0.5120 +59076TIP3 OH287290 2.022 6.556 9.014 0.4679 -0.3089 0.8486 +59076TIP3 H187291 1.968 6.482 8.988 -1.6408 1.3052 0.4230 +59076TIP3 H287292 2.083 6.568 8.941 -1.5300 0.5379 -0.7589 +59077TIP3 OH287293 4.231 0.970 11.194 -0.4047 -0.1298 -0.2950 +59077TIP3 H187294 4.293 0.897 11.186 0.2684 0.4504 -0.4495 +59077TIP3 H287295 4.167 0.955 11.124 0.1739 -0.1441 -0.8289 +59078TIP3 OH287296 10.807 9.964 12.519 0.7224 -0.6236 -0.3441 +59078TIP3 H187297 10.865 9.895 12.552 0.0665 -1.2096 -0.4067 +59078TIP3 H287298 10.755 9.990 12.595 1.8300 0.7108 0.0004 +59079TIP3 OH287299 5.748 0.083 8.376 0.2364 0.5848 -0.1648 +59079TIP3 H187300 5.709 0.150 8.320 -0.6876 -0.3151 -0.6254 +59079TIP3 H287301 5.800 0.029 8.316 2.9518 2.2189 0.5405 +59080TIP3 OH287302 10.527 6.972 11.450 -0.5450 0.4131 0.0368 +59080TIP3 H187303 10.596 6.990 11.514 -0.5921 0.3761 0.0984 +59080TIP3 H287304 10.464 6.918 11.498 -0.6008 0.4207 -0.0285 +59081TIP3 OH287305 5.353 4.770 9.229 0.0248 -0.3678 -0.2305 +59081TIP3 H187306 5.293 4.832 9.269 0.4474 -1.3412 2.0582 +59081TIP3 H287307 5.440 4.793 9.263 0.9588 0.6064 -2.9686 +59082TIP3 OH287308 9.215 3.717 11.069 -0.0914 -0.2395 -0.2568 +59082TIP3 H187309 9.194 3.809 11.053 -1.0857 -0.4628 -0.3216 +59082TIP3 H287310 9.148 3.687 11.130 0.4880 -0.8113 0.1155 +59083TIP3 OH287311 0.039 10.528 9.823 0.0886 -0.5117 0.4282 +59083TIP3 H187312 -0.038 10.573 9.857 -0.8904 -2.1076 0.4229 +59083TIP3 H287313 0.095 10.598 9.789 -1.3489 0.6875 0.4526 +59084TIP3 OH287314 1.677 6.856 11.929 -0.4001 -0.5899 0.4135 +59084TIP3 H187315 1.741 6.841 11.998 1.4738 1.7492 -0.6714 +59084TIP3 H287316 1.683 6.778 11.874 0.9107 -0.8082 0.8172 +59085TIP3 OH287317 3.000 1.526 12.565 -0.4355 0.1246 0.6276 +59085TIP3 H187318 3.083 1.558 12.532 -1.0213 0.9650 -0.0989 +59085TIP3 H287319 3.020 1.442 12.606 0.6658 0.0562 -0.0251 +59086TIP3 OH287320 10.158 8.879 11.941 -0.2298 -0.6088 0.5015 +59086TIP3 H187321 10.175 8.915 11.855 -1.2464 1.9532 1.2715 +59086TIP3 H287322 10.224 8.812 11.953 2.8897 2.0427 -0.4849 +59087TIP3 OH287323 2.946 3.333 12.466 -0.0848 -0.8331 -0.1588 +59087TIP3 H187324 3.026 3.357 12.419 -0.4023 0.0133 -0.2897 +59087TIP3 H287325 2.977 3.306 12.553 0.4592 -1.9196 -0.6654 +59088TIP3 OH287326 1.653 9.994 13.811 -0.3838 -0.0992 0.0508 +59088TIP3 H187327 1.744 10.011 13.837 -0.1441 -1.1362 -0.0789 +59088TIP3 H287328 1.601 10.037 13.879 0.2080 0.1477 0.3596 +59089TIP3 OH287329 3.984 3.845 14.109 0.1551 0.0608 -0.3128 +59089TIP3 H187330 3.918 3.843 14.179 0.8263 -1.1103 0.3192 +59089TIP3 H287331 3.934 3.868 14.030 -1.2102 -1.6434 -0.0183 +59090TIP3 OH287332 9.932 2.133 11.905 0.1534 0.2825 -0.6788 +59090TIP3 H187333 10.026 2.146 11.897 0.3528 -1.1264 -0.8282 +59090TIP3 H287334 9.918 2.115 11.998 0.2385 -0.8978 -0.8804 +59091TIP3 OH287335 5.891 2.597 14.434 -0.4655 -0.1838 -0.1520 +59091TIP3 H187336 5.830 2.536 14.392 -1.3919 1.0422 -0.6327 +59091TIP3 H287337 5.938 2.638 14.362 0.4333 -0.5820 0.1857 +59092TIP3 OH287338 4.469 7.587 12.232 0.0077 -0.0190 -0.4864 +59092TIP3 H187339 4.415 7.665 12.220 -0.6309 -0.3469 0.1667 +59092TIP3 H287340 4.528 7.610 12.305 -1.5094 -0.8050 1.0541 +59093TIP3 OH287341 9.449 2.753 10.083 0.0613 0.1470 -0.1160 +59093TIP3 H187342 9.533 2.799 10.082 0.8915 -1.3043 -0.5653 +59093TIP3 H287343 9.417 2.763 10.172 -0.0085 1.9350 -0.3141 +59094TIP3 OH287344 10.769 3.228 12.062 0.1164 0.0255 -0.4960 +59094TIP3 H187345 10.788 3.311 12.019 1.7406 -0.0824 -0.0417 +59094TIP3 H287346 10.677 3.211 12.043 0.2696 0.9746 -2.1956 +59095TIP3 OH287347 11.275 1.175 9.668 -0.6568 0.2736 -0.7455 +59095TIP3 H187348 11.222 1.251 9.645 -2.0838 -0.2527 0.5898 +59095TIP3 H287349 11.346 1.210 9.722 -0.6100 0.7939 -1.1440 +59096TIP3 OH287350 10.627 6.124 15.435 0.0540 -0.1459 -0.0747 +59096TIP3 H187351 10.706 6.112 15.487 -1.1257 0.4108 1.9780 +59096TIP3 H287352 10.597 6.035 15.416 0.4297 -0.3596 0.3266 +59097TIP3 OH287353 4.166 8.737 12.113 -0.0368 0.6702 -0.1735 +59097TIP3 H187354 4.081 8.697 12.131 1.0218 -1.5858 0.1276 +59097TIP3 H287355 4.186 8.712 12.023 0.5627 0.7210 -0.0554 +59098TIP3 OH287356 10.999 6.078 12.106 0.1220 0.4232 -0.4993 +59098TIP3 H187357 11.041 6.144 12.161 -0.2614 -0.2855 0.6674 +59098TIP3 H287358 10.959 6.017 12.168 2.7965 -2.4962 -1.4436 +59099TIP3 OH287359 4.376 1.625 14.222 0.1189 -0.4340 0.7387 +59099TIP3 H187360 4.324 1.554 14.259 1.7067 -0.7414 2.5778 +59099TIP3 H287361 4.358 1.700 14.280 -0.0429 0.1069 -0.0031 +59100TIP3 OH287362 3.698 1.761 13.081 -0.0813 -0.3477 -0.0907 +59100TIP3 H187363 3.673 1.784 12.992 1.4734 -0.7363 -0.6677 +59100TIP3 H287364 3.720 1.668 13.077 1.9759 0.0667 0.1635 +59101TIP3 OH287365 0.863 6.416 12.498 0.4495 -0.3947 0.6988 +59101TIP3 H187366 0.818 6.394 12.580 -0.6173 -0.8914 0.0058 +59101TIP3 H287367 0.955 6.427 12.523 0.1033 -0.3001 1.9950 +59102TIP3 OH287368 5.352 1.951 12.237 0.3685 0.0968 -0.2917 +59102TIP3 H187369 5.351 1.892 12.312 0.0181 -0.6431 -0.8574 +59102TIP3 H287370 5.262 1.950 12.205 0.0497 1.9611 0.4471 +59103TIP3 OH287371 2.080 6.894 11.398 -0.4745 0.0508 0.2766 +59103TIP3 H187372 2.157 6.849 11.364 0.6169 -0.0822 2.6896 +59103TIP3 H287373 2.079 6.978 11.353 0.7393 -0.1891 -0.2211 +59104TIP3 OH287374 8.712 10.665 7.793 0.3711 0.1698 0.0470 +59104TIP3 H187375 8.627 10.686 7.756 0.9080 0.1061 -1.2713 +59104TIP3 H287376 8.763 10.631 7.719 1.6835 0.6287 0.7021 +59105TIP3 OH287377 5.003 3.370 12.897 0.3275 0.2265 0.0510 +59105TIP3 H187378 5.047 3.385 12.980 0.0966 -1.3349 0.4847 +59105TIP3 H287379 4.917 3.411 12.908 0.5599 0.6526 0.3073 +59106TIP3 OH287380 10.214 10.814 15.006 -0.0417 0.0750 -0.8693 +59106TIP3 H187381 10.290 10.851 14.961 0.3462 0.1848 -0.1211 +59106TIP3 H287382 10.249 10.744 15.061 -0.3177 0.8282 0.2996 +59107TIP3 OH287383 3.783 0.723 9.618 0.8080 0.2475 0.1507 +59107TIP3 H187384 3.861 0.747 9.568 1.1610 1.3269 1.1895 +59107TIP3 H287385 3.710 0.757 9.567 1.0912 0.3863 -0.1654 +59108TIP3 OH287386 10.791 9.756 9.855 0.1307 -0.3263 -0.2947 +59108TIP3 H187387 10.721 9.807 9.896 1.0396 -0.5266 1.5919 +59108TIP3 H287388 10.746 9.683 9.812 -0.8441 -0.2854 0.6333 +59109TIP3 OH287389 9.952 8.274 11.619 0.1389 0.0882 0.5558 +59109TIP3 H187390 9.928 8.228 11.699 1.3449 1.0632 1.5200 +59109TIP3 H287391 10.006 8.347 11.648 1.0538 0.1745 -1.1759 +59110TIP3 OH287392 3.863 7.665 12.963 0.2416 0.2004 -0.5809 +59110TIP3 H187393 3.861 7.640 12.871 -0.7122 1.4025 -0.9051 +59110TIP3 H287394 3.857 7.760 12.963 -1.9600 0.1277 0.7747 +59111TIP3 OH287395 6.706 9.239 9.062 -0.1281 0.0704 -0.1897 +59111TIP3 H187396 6.690 9.148 9.087 1.8792 -0.6886 -1.4974 +59111TIP3 H287397 6.675 9.246 8.972 -1.3717 1.0588 0.2723 +59112TIP3 OH287398 9.572 10.294 11.533 -0.2233 -0.6916 0.3895 +59112TIP3 H187399 9.598 10.360 11.468 -1.7035 -0.5606 -0.0961 +59112TIP3 H287400 9.494 10.330 11.575 -0.4622 -1.6808 0.8246 +59113TIP3 OH287401 11.148 10.559 10.884 -0.0130 0.3413 0.5222 +59113TIP3 H187402 11.162 10.485 10.944 -0.6332 1.0048 1.4996 +59113TIP3 H287403 11.124 10.517 10.801 -3.4553 -0.6191 1.7996 +59114TIP3 OH287404 3.048 2.514 13.423 0.1453 0.5640 -0.2044 +59114TIP3 H187405 2.986 2.492 13.354 -0.4627 2.3322 -0.2605 +59114TIP3 H287406 3.124 2.549 13.377 -0.1587 1.5031 -0.0125 +59115TIP3 OH287407 7.311 0.632 14.638 0.1760 0.1565 -0.3356 +59115TIP3 H187408 7.333 0.723 14.658 1.1011 -0.4987 2.0630 +59115TIP3 H287409 7.234 0.613 14.691 1.7942 -1.2406 1.7263 +59116TIP3 OH287410 1.430 4.151 14.223 0.5522 0.0805 0.0393 +59116TIP3 H187411 1.484 4.168 14.301 2.5673 0.1152 -1.2926 +59116TIP3 H287412 1.341 4.170 14.252 1.2782 0.5923 2.1922 +59117TIP3 OH287413 2.029 5.812 11.888 0.4003 -0.3605 0.4001 +59117TIP3 H187414 2.118 5.839 11.865 -0.1061 0.1153 -1.1242 +59117TIP3 H287415 2.024 5.720 11.862 -0.0518 0.0724 -1.1193 +59118TIP3 OH287416 1.272 8.320 13.255 -0.0506 0.9375 0.1014 +59118TIP3 H187417 1.209 8.388 13.277 1.1968 1.4675 2.3618 +59118TIP3 H287418 1.354 8.368 13.238 0.0509 0.1976 -1.6430 +59119TIP3 OH287419 4.497 10.828 10.016 -0.3083 0.4463 -0.5995 +59119TIP3 H187420 4.467 10.840 9.926 -1.3678 1.1694 -0.1713 +59119TIP3 H287421 4.566 10.895 10.027 -1.2517 1.4237 -0.4224 +59120TIP3 OH287422 9.367 1.100 13.232 0.3650 0.2222 -0.2559 +59120TIP3 H187423 9.395 1.036 13.297 -2.1469 -1.0195 -0.2527 +59120TIP3 H287424 9.310 1.050 13.173 1.2539 1.6809 -2.4536 +59121TIP3 OH287425 0.581 3.197 9.363 -0.0129 0.2044 -0.5868 +59121TIP3 H187426 0.503 3.226 9.316 -1.5784 -0.7908 1.2621 +59121TIP3 H287427 0.564 3.105 9.383 1.7996 -0.1240 -0.4011 +59122TIP3 OH287428 7.230 11.364 12.172 0.7229 0.2732 -0.3022 +59122TIP3 H187429 7.187 11.308 12.107 -2.7335 1.5777 0.5905 +59122TIP3 H287430 7.317 11.381 12.136 -0.4163 -0.4422 -3.7403 +59123TIP3 OH287431 3.262 0.645 7.598 -0.6554 -0.0860 -0.1285 +59123TIP3 H187432 3.264 0.605 7.511 -1.2867 -1.6034 0.5160 +59123TIP3 H287433 3.289 0.736 7.584 -0.1825 -0.4585 -1.8124 +59124TIP3 OH287434 4.900 8.733 9.132 0.1148 -0.2806 -0.7941 +59124TIP3 H187435 4.901 8.641 9.104 2.6288 -0.0775 -1.6295 +59124TIP3 H287436 4.808 8.759 9.126 -0.7242 -2.8115 -0.2273 +59125TIP3 OH287437 6.396 4.205 12.563 -0.4690 0.2858 -0.0282 +59125TIP3 H187438 6.444 4.201 12.480 -1.0006 -0.8169 -0.2999 +59125TIP3 H287439 6.345 4.286 12.556 -2.8835 -1.2689 -2.1722 +59126TIP3 OH287440 10.413 9.200 14.026 0.1283 -0.8099 0.2340 +59126TIP3 H187441 10.392 9.264 14.093 0.2550 -1.0674 0.5217 +59126TIP3 H287442 10.358 9.125 14.047 1.6682 -1.6999 1.3040 +59127TIP3 OH287443 10.540 6.629 14.609 0.2399 -0.4370 -0.2952 +59127TIP3 H187444 10.585 6.545 14.598 0.3242 -0.2757 -1.2290 +59127TIP3 H287445 10.580 6.667 14.688 -1.0913 -2.0744 1.2663 +59128TIP3 OH287446 4.093 5.565 14.026 0.0503 -0.2465 0.0113 +59128TIP3 H187447 4.023 5.616 14.068 2.4998 2.8701 0.7056 +59128TIP3 H287448 4.086 5.587 13.933 -0.5472 -0.8540 -0.0951 +59129TIP3 OH287449 0.356 9.506 14.852 -0.0226 0.1770 0.7205 +59129TIP3 H187450 0.440 9.462 14.858 0.1631 0.6257 1.5487 +59129TIP3 H287451 0.378 9.599 14.857 -0.5158 0.3170 0.3182 +59130TIP3 OH287452 4.091 0.937 8.781 -0.2516 0.1250 -0.0790 +59130TIP3 H187453 4.168 0.965 8.731 -0.2809 1.0233 0.3556 +59130TIP3 H287454 4.127 0.903 8.863 -0.2799 -0.0323 -0.1321 +59131TIP3 OH287455 8.926 8.513 10.000 0.2793 0.7349 -0.3834 +59131TIP3 H187456 8.978 8.552 10.071 -1.6480 -0.6659 1.9466 +59131TIP3 H287457 8.947 8.420 10.005 -2.1319 0.1824 0.4197 +59132TIP3 OH287458 0.339 4.398 14.046 -0.3483 -0.4159 0.2437 +59132TIP3 H187459 0.401 4.346 13.995 -2.6906 -1.7887 -1.4023 +59132TIP3 H287460 0.355 4.488 14.018 -1.4339 -1.0798 -3.0738 +59133TIP3 OH287461 6.930 8.177 11.916 -0.1265 -0.6028 -0.4397 +59133TIP3 H187462 6.836 8.187 11.901 -0.3998 -0.9063 0.9768 +59133TIP3 H287463 6.970 8.242 11.858 -1.2424 0.0587 -0.5029 +59134TIP3 OH287464 2.892 7.385 13.001 0.4305 0.4080 -0.3582 +59134TIP3 H187465 2.900 7.469 13.045 0.2080 0.6625 -0.8028 +59134TIP3 H287466 2.798 7.376 12.983 0.0906 -0.9988 1.7631 +59135TIP3 OH287467 2.559 10.636 11.645 -0.2535 0.7794 -0.0363 +59135TIP3 H187468 2.641 10.676 11.617 0.6271 -1.2391 -0.5004 +59135TIP3 H287469 2.491 10.694 11.610 0.9419 1.5122 -1.2310 +59136TIP3 OH287470 7.978 8.620 14.484 0.3199 -0.0330 -0.0654 +59136TIP3 H187471 7.915 8.555 14.454 1.2962 -1.6655 1.2259 +59136TIP3 H287472 8.037 8.572 14.541 0.5530 2.1777 1.7278 +59137TIP3 OH287473 7.366 4.455 12.378 0.8506 0.1187 -0.2505 +59137TIP3 H187474 7.305 4.423 12.444 -0.2136 -0.7268 -1.5804 +59137TIP3 H287475 7.450 4.415 12.401 0.8438 0.9260 1.3296 +59138TIP3 OH287476 2.638 8.849 10.269 -0.1018 0.2074 -0.2107 +59138TIP3 H187477 2.599 8.844 10.182 0.5327 -0.3925 -0.4630 +59138TIP3 H287478 2.651 8.758 10.296 -0.6278 0.3791 0.6690 +59139TIP3 OH287479 4.139 9.362 12.584 0.3713 -0.4682 -0.2167 +59139TIP3 H187480 4.064 9.358 12.525 -0.7405 -1.4293 1.1825 +59139TIP3 H287481 4.161 9.455 12.587 -1.5644 0.0394 0.2527 +59140TIP3 OH287482 0.312 7.237 12.003 0.1641 0.3316 -0.3242 +59140TIP3 H187483 0.281 7.324 12.028 -1.3869 -0.7381 1.7817 +59140TIP3 H287484 0.314 7.188 12.086 1.4539 -1.5155 -1.3771 +59141TIP3 OH287485 4.694 3.004 13.539 0.5164 -1.0706 -0.4429 +59141TIP3 H187486 4.710 2.911 13.556 -1.2417 -1.3224 -0.0016 +59141TIP3 H287487 4.720 3.017 13.448 0.1980 -2.1406 -0.6935 +59142TIP3 OH287488 9.825 11.161 13.744 0.4119 0.0452 -0.4627 +59142TIP3 H187489 9.767 11.099 13.789 0.1232 0.6012 -0.0513 +59142TIP3 H287490 9.907 11.114 13.735 -0.0416 -0.6871 -0.8772 +59143TIP3 OH287491 7.565 11.310 11.534 -0.4946 -0.2926 -0.6835 +59143TIP3 H187492 7.578 11.404 11.524 2.5307 -0.6259 -0.7463 +59143TIP3 H287493 7.483 11.302 11.584 -1.5589 2.2606 -1.8314 +59144TIP3 OH287494 3.449 3.309 14.754 0.2445 -0.1143 0.3523 +59144TIP3 H187495 3.370 3.255 14.756 -0.1066 0.2422 -1.6475 +59144TIP3 H287496 3.520 3.248 14.770 -0.2643 -0.8926 -0.2896 +59145TIP3 OH287497 10.812 2.364 9.331 0.1731 0.0079 0.5142 +59145TIP3 H187498 10.756 2.290 9.356 -0.1452 0.0660 0.0096 +59145TIP3 H287499 10.807 2.424 9.405 -0.6501 0.1306 0.3709 +59146TIP3 OH287500 9.974 10.378 7.683 0.6575 -0.2097 0.3754 +59146TIP3 H187501 10.036 10.419 7.623 -0.6007 1.4089 0.0992 +59146TIP3 H287502 9.998 10.285 7.683 2.6741 0.2674 -0.1520 +59147TIP3 OH287503 2.933 7.624 12.000 0.3514 0.6176 0.0151 +59147TIP3 H187504 2.855 7.638 11.946 -0.3588 -0.8251 0.6249 +59147TIP3 H287505 2.990 7.569 11.945 -0.7036 -1.5191 0.9401 +59148TIP3 OH287506 7.473 2.076 8.211 0.2476 0.9204 0.4130 +59148TIP3 H187507 7.412 2.070 8.284 -1.1342 4.3888 -0.2806 +59148TIP3 H287508 7.545 2.130 8.244 1.9536 -1.2338 0.4936 +59149TIP3 OH287509 7.033 1.070 10.913 0.7914 0.2957 0.2949 +59149TIP3 H187510 7.088 1.062 10.991 0.2326 -0.1591 0.6537 +59149TIP3 H287511 6.968 1.137 10.936 0.8118 0.3773 0.1106 +59150TIP3 OH287512 3.131 0.710 7.839 -0.8672 -0.0854 0.3732 +59150TIP3 H187513 3.134 0.689 7.746 0.0034 1.2258 0.0849 +59150TIP3 H287514 3.107 0.803 7.842 0.5718 0.2775 1.3976 +59151TIP3 OH287515 5.841 5.625 9.961 -0.0467 -0.1297 0.2815 +59151TIP3 H187516 5.913 5.599 10.020 1.9558 2.8347 -0.6296 +59151TIP3 H287517 5.878 5.619 9.873 -0.4578 2.5097 -0.1495 +59152TIP3 OH287518 9.763 9.832 14.141 -0.9035 0.4516 -0.1656 +59152TIP3 H187519 9.717 9.841 14.225 -0.9370 -0.4125 -0.0788 +59152TIP3 H287520 9.824 9.906 14.138 -0.8665 0.4570 0.6411 +59153TIP3 OH287521 1.403 0.564 13.659 -0.2300 -0.2849 -0.1389 +59153TIP3 H187522 1.472 0.500 13.646 2.2904 1.9534 1.2045 +59153TIP3 H287523 1.381 0.594 13.570 -0.8666 -2.3180 -0.7090 +59154TIP3 OH287524 5.471 3.383 10.408 0.1948 0.2444 -0.1083 +59154TIP3 H187525 5.559 3.355 10.384 0.2513 0.0989 0.2577 +59154TIP3 H287526 5.477 3.479 10.411 0.0434 0.2944 -1.1943 +59155TIP3 OH287527 6.471 4.596 8.869 -0.1548 -0.0757 -0.0551 +59155TIP3 H187528 6.420 4.595 8.788 -1.9311 -0.5590 1.0282 +59155TIP3 H287529 6.510 4.684 8.872 -1.7946 0.6971 -0.4036 +59156TIP3 OH287530 3.552 8.457 13.778 0.6682 0.2267 -0.3869 +59156TIP3 H187531 3.548 8.442 13.683 -0.0822 -0.3297 -0.2709 +59156TIP3 H287532 3.610 8.532 13.787 -0.7010 1.4699 -1.4247 +59157TIP3 OH287533 7.903 6.590 9.228 0.2829 0.1014 0.5210 +59157TIP3 H187534 7.983 6.538 9.215 0.9981 0.9386 1.3510 +59157TIP3 H287535 7.884 6.580 9.321 -1.2920 -1.0431 0.1040 +59158TIP3 OH287536 4.476 5.670 14.520 0.4526 -0.6582 -0.1546 +59158TIP3 H187537 4.516 5.708 14.599 2.0187 -1.0488 -0.7112 +59158TIP3 H287538 4.404 5.729 14.499 2.5124 1.8518 -0.7499 +59159TIP3 OH287539 1.884 9.341 9.438 0.2603 0.4317 0.7910 +59159TIP3 H187540 1.860 9.292 9.360 1.1447 -0.6247 1.1537 +59159TIP3 H287541 1.961 9.392 9.412 -0.4933 1.4542 0.4930 +59160TIP3 OH287542 9.084 1.664 11.364 -0.6519 -0.2642 0.0434 +59160TIP3 H187543 9.109 1.708 11.446 -0.2792 1.6058 -1.0116 +59160TIP3 H287544 8.990 1.653 11.371 -0.5568 -0.6163 0.9491 +59161TIP3 OH287545 7.324 8.928 12.032 0.1478 -0.5399 -0.1820 +59161TIP3 H187546 7.288 9.009 12.067 0.1806 -0.7281 0.2893 +59161TIP3 H287547 7.269 8.908 11.956 -0.5794 -0.6858 0.3747 +59162TIP3 OH287548 10.577 10.731 8.660 0.6639 -1.0938 0.4654 +59162TIP3 H187549 10.584 10.663 8.726 2.1363 -0.5464 0.9244 +59162TIP3 H287550 10.668 10.748 8.634 0.2931 0.3576 0.0265 +59163TIP3 OH287551 8.895 11.316 11.173 0.2721 -0.7812 0.5616 +59163TIP3 H187552 8.925 11.359 11.093 0.5006 -1.7002 0.1412 +59163TIP3 H287553 8.860 11.232 11.144 0.0342 -0.9792 1.3878 +59164TIP3 OH287554 0.187 3.465 13.851 0.4405 0.1165 0.2073 +59164TIP3 H187555 0.198 3.402 13.922 -0.1417 0.2645 0.4386 +59164TIP3 H287556 0.094 3.461 13.830 0.6356 -0.0596 -0.6806 +59165TIP3 OH287557 7.602 4.637 14.428 -0.3334 0.1408 -0.2386 +59165TIP3 H187558 7.599 4.545 14.453 -0.5282 -0.1050 -1.1295 +59165TIP3 H287559 7.694 4.654 14.410 -0.7439 -1.1966 -4.6457 +59166TIP3 OH287560 9.459 9.235 12.191 -0.4578 -0.2363 0.4383 +59166TIP3 H187561 9.387 9.174 12.205 -0.9243 0.2075 -0.0025 +59166TIP3 H287562 9.536 9.178 12.178 -1.3904 -0.9307 -3.2004 +59167TIP3 OH287563 3.661 7.792 11.542 -0.1815 0.0445 -0.9188 +59167TIP3 H187564 3.571 7.824 11.536 -0.5578 -1.0018 -0.9110 +59167TIP3 H287565 3.694 7.829 11.625 -0.3985 0.8935 -1.1987 +59168TIP3 OH287566 7.593 3.024 10.810 0.5705 -0.6719 -0.0889 +59168TIP3 H187567 7.647 3.063 10.741 -0.1257 -0.9119 -0.7820 +59168TIP3 H287568 7.541 2.957 10.766 -0.5348 -0.2345 0.4840 +59169TIP3 OH287569 3.811 1.667 14.176 0.1555 0.3731 -0.3779 +59169TIP3 H187570 3.727 1.666 14.129 0.0999 -0.3804 -0.2658 +59169TIP3 H287571 3.831 1.575 14.192 0.8246 0.5670 -0.0728 +59170TIP3 OH287572 0.148 5.514 11.058 -0.5056 -0.0550 0.1655 +59170TIP3 H187573 0.189 5.536 11.142 1.4275 -0.2982 -0.6394 +59170TIP3 H287574 0.123 5.422 11.067 -2.5810 0.5509 1.2686 +59171TIP3 OH287575 0.343 4.092 11.035 0.1775 0.5155 0.2572 +59171TIP3 H187576 0.398 4.085 10.957 -1.4804 -1.6911 -0.8547 +59171TIP3 H287577 0.267 4.142 11.006 -1.4088 -2.0347 -0.2613 +59172TIP3 OH287578 1.137 0.360 11.578 -0.2755 0.0667 0.5310 +59172TIP3 H187579 1.217 0.379 11.627 0.7425 -1.3917 -0.4773 +59172TIP3 H287580 1.098 0.446 11.561 1.6638 0.9056 0.0809 +59173TIP3 OH287581 1.078 3.975 13.654 -0.7588 -0.0658 -0.0147 +59173TIP3 H187582 1.045 4.001 13.740 1.4456 -1.4926 1.3598 +59173TIP3 H287583 1.129 4.051 13.625 -1.0830 0.2273 0.1695 +59174TIP3 OH287584 9.405 10.793 8.934 -0.3678 -0.0600 0.0069 +59174TIP3 H187585 9.435 10.876 8.972 0.4467 0.4792 -1.7252 +59174TIP3 H287586 9.328 10.817 8.882 -0.1772 -0.3993 -0.4379 +59175TIP3 OH287587 3.601 9.854 11.482 0.0686 0.1184 -0.1272 +59175TIP3 H187588 3.696 9.866 11.487 0.0277 0.1170 0.6498 +59175TIP3 H287589 3.590 9.765 11.447 0.3663 -0.5725 1.4409 +59176TIP3 OH287590 0.746 1.315 14.170 -0.0765 -0.3141 0.5078 +59176TIP3 H187591 0.745 1.409 14.187 1.0761 -0.5215 1.8988 +59176TIP3 H287592 0.654 1.290 14.169 -0.3912 0.1246 4.5345 +59177TIP3 OH287593 4.323 3.232 11.716 -0.3146 -0.0084 0.3677 +59177TIP3 H187594 4.312 3.301 11.651 -0.5455 -1.7730 -1.5787 +59177TIP3 H287595 4.340 3.153 11.665 2.7513 -0.9648 2.5331 +59178TIP3 OH287596 10.540 7.649 10.232 -0.4655 -0.1034 0.6827 +59178TIP3 H187597 10.449 7.625 10.216 -0.0360 -1.7018 0.4263 +59178TIP3 H287598 10.575 7.576 10.284 0.8030 0.2183 0.3105 +59179TIP3 OH287599 2.445 9.525 12.029 0.7160 -0.0223 -0.1761 +59179TIP3 H187600 2.489 9.610 12.041 1.5595 -0.3893 -0.5660 +59179TIP3 H287601 2.355 9.548 12.005 0.6570 0.7507 0.6924 +59180TIP3 OH287602 6.065 11.193 15.075 0.3524 0.2325 0.4835 +59180TIP3 H187603 6.043 11.283 15.101 0.1631 0.2162 0.3827 +59180TIP3 H287604 5.995 11.140 15.113 -1.2565 0.4505 -1.9429 +59181TIP3 OH287605 11.115 1.734 9.277 -0.9054 0.5903 0.0494 +59181TIP3 H187606 11.064 1.661 9.242 -2.7118 0.4317 2.6882 +59181TIP3 H287607 11.049 1.792 9.314 0.7107 1.8714 1.0263 +59182TIP3 OH287608 2.681 1.749 8.199 0.1808 0.0740 0.2629 +59182TIP3 H187609 2.730 1.670 8.220 0.3719 -0.1719 -1.0021 +59182TIP3 H287610 2.748 1.816 8.184 0.1376 -0.1489 -1.0270 +59183TIP3 OH287611 11.357 6.969 9.580 -0.2221 0.1758 -0.1192 +59183TIP3 H187612 11.316 6.910 9.643 0.8152 -0.0067 0.3960 +59183TIP3 H287613 11.438 6.925 9.555 -0.9333 -0.1128 -2.1587 +59184TIP3 OH287614 6.320 1.176 10.352 0.8833 -0.5723 0.1193 +59184TIP3 H187615 6.380 1.236 10.398 -0.7246 2.3589 -1.2713 +59184TIP3 H287616 6.234 1.195 10.391 0.1149 -0.9073 -1.3607 +59185TIP3 OH287617 3.685 9.766 7.989 -0.5755 0.1322 -0.1246 +59185TIP3 H187618 3.749 9.714 8.038 -1.5688 -1.7659 -0.7414 +59185TIP3 H287619 3.735 9.805 7.918 0.3192 0.5414 0.7049 +59186TIP3 OH287620 11.189 5.847 14.597 -0.2739 -0.3474 -0.0163 +59186TIP3 H187621 11.280 5.818 14.607 -0.2017 -0.2139 -0.2820 +59186TIP3 H287622 11.167 5.887 14.681 1.2189 3.2504 -1.1814 +59187TIP3 OH287623 6.004 1.608 12.203 -0.5097 -0.3864 -0.1534 +59187TIP3 H187624 5.924 1.628 12.253 -0.3069 2.4373 -0.8210 +59187TIP3 H287625 6.054 1.551 12.261 -3.0170 -2.4330 0.2184 +59188TIP3 OH287626 7.055 2.323 9.739 0.1471 -0.0777 -0.1942 +59188TIP3 H187627 7.022 2.240 9.776 1.6833 -1.0525 -0.9215 +59188TIP3 H287628 6.987 2.349 9.677 -0.3756 -0.7715 0.0594 +59189TIP3 OH287629 5.680 1.166 9.439 -0.0999 -0.0317 -0.1982 +59189TIP3 H187630 5.724 1.224 9.376 0.0504 -0.7931 -0.8068 +59189TIP3 H287631 5.750 1.113 9.477 0.1372 1.8647 2.2474 +59190TIP3 OH287632 4.955 7.450 15.174 -0.1427 0.1000 0.0102 +59190TIP3 H187633 4.930 7.513 15.241 -2.1490 -3.1851 2.6833 +59190TIP3 H287634 4.874 7.432 15.126 0.5925 0.1470 -1.2989 +59191TIP3 OH287635 3.340 7.857 12.451 -0.0348 -1.0557 0.7780 +59191TIP3 H187636 3.275 7.822 12.390 0.0911 0.2665 -0.1572 +59191TIP3 H287637 3.423 7.817 12.424 0.0227 -0.4627 0.0427 +59192TIP3 OH287638 7.260 5.481 13.042 0.3091 -0.1283 0.0326 +59192TIP3 H187639 7.352 5.461 13.030 0.4169 0.4955 -0.1823 +59192TIP3 H287640 7.214 5.413 12.994 0.6077 -1.5337 1.6449 +59193TIP3 OH287641 8.808 0.358 13.295 -0.4942 -0.0758 -0.1309 +59193TIP3 H187642 8.862 0.322 13.365 1.1765 1.6365 -0.4614 +59193TIP3 H287643 8.774 0.440 13.329 0.2447 0.7246 -1.2460 +59194TIP3 OH287644 11.057 3.113 14.196 -0.1503 -0.3148 0.1168 +59194TIP3 H187645 11.069 3.129 14.102 -0.0551 -1.4187 -0.0704 +59194TIP3 H287646 11.065 3.018 14.205 2.8076 -0.0161 1.6797 +59195TIP3 OH287647 10.448 0.849 13.141 0.0524 -0.1277 0.0119 +59195TIP3 H187648 10.363 0.856 13.096 0.7232 -0.6402 -1.3870 +59195TIP3 H287649 10.458 0.933 13.186 -0.2764 0.7668 -1.5163 +59196TIP3 OH287650 4.217 0.368 12.157 0.1567 0.0873 -0.6623 +59196TIP3 H187651 4.289 0.349 12.217 0.3654 -0.3990 -1.0550 +59196TIP3 H287652 4.146 0.400 12.213 -0.4417 -2.4318 0.1945 +59197TIP3 OH287653 0.335 1.738 11.598 0.2480 0.7273 0.5020 +59197TIP3 H187654 0.398 1.799 11.558 -1.1795 1.8873 -0.0570 +59197TIP3 H287655 0.285 1.704 11.524 0.5128 -0.5533 0.8949 +59198TIP3 OH287656 9.277 5.106 12.263 -0.4871 0.1499 -0.5972 +59198TIP3 H187657 9.236 5.021 12.246 0.5113 -0.5903 0.5208 +59198TIP3 H287658 9.335 5.120 12.188 0.7465 -1.0718 0.1003 +59199TIP3 OH287659 2.583 5.826 8.377 -0.0218 0.1001 0.5269 +59199TIP3 H187660 2.621 5.759 8.434 -1.4930 -1.0015 0.2776 +59199TIP3 H287661 2.657 5.860 8.327 1.1991 0.5899 2.5474 +59200TIP3 OH287662 7.183 10.333 11.941 0.1393 0.0224 -0.2401 +59200TIP3 H187663 7.237 10.310 11.866 1.3057 2.5792 -0.2779 +59200TIP3 H287664 7.226 10.291 12.016 -0.3086 -1.4609 -0.7747 +59201TIP3 OH287665 8.758 9.954 11.407 -0.5135 -0.1660 0.6034 +59201TIP3 H187666 8.830 9.996 11.361 -1.0794 1.2523 0.9554 +59201TIP3 H287667 8.683 9.963 11.349 -0.4240 -1.7586 0.1772 +59202TIP3 OH287668 2.212 2.488 8.598 0.2227 -0.0175 0.0827 +59202TIP3 H187669 2.280 2.553 8.617 -0.3582 0.3708 0.9528 +59202TIP3 H287670 2.255 2.422 8.544 1.6485 -0.4603 1.6796 +59203TIP3 OH287671 8.463 6.012 9.801 -0.2396 -0.0122 0.0342 +59203TIP3 H187672 8.551 5.994 9.834 -0.2506 -2.3235 -0.9775 +59203TIP3 H287673 8.437 6.093 9.844 1.2797 -0.7381 2.5478 +59204TIP3 OH287674 1.870 7.123 8.417 -0.0759 -0.3195 -0.3453 +59204TIP3 H187675 1.915 7.045 8.449 -0.7461 -0.4465 0.2990 +59204TIP3 H287676 1.832 7.163 8.495 -1.2800 -0.3293 -0.9063 +59205TIP3 OH287677 11.400 3.694 12.056 0.4414 -0.4724 -0.2140 +59205TIP3 H187678 11.476 3.746 12.028 0.1918 -0.6196 -1.2128 +59205TIP3 H287679 11.438 3.624 12.110 1.2428 -1.5409 -2.0570 +59206TIP3 OH287680 2.153 1.979 10.276 -0.3455 0.1452 0.2057 +59206TIP3 H187681 2.133 2.051 10.217 -1.3898 -0.0318 0.3074 +59206TIP3 H287682 2.067 1.950 10.308 0.0366 -1.2399 0.0381 +59207TIP3 OH287683 4.733 2.717 13.237 0.1803 0.1090 -0.3431 +59207TIP3 H187684 4.654 2.763 13.264 0.4132 -0.4321 1.3851 +59207TIP3 H287685 4.803 2.781 13.250 0.1385 0.3133 -1.0749 +59208TIP3 OH287686 0.937 3.537 12.544 -0.1316 0.0904 -0.0980 +59208TIP3 H187687 0.966 3.628 12.549 2.2448 -0.5142 -1.2635 +59208TIP3 H287688 0.989 3.492 12.611 -0.0181 -0.6642 -0.6726 +59209TIP3 OH287689 3.390 3.398 13.539 -0.2003 0.0667 -0.0814 +59209TIP3 H187690 3.470 3.383 13.590 -0.1266 1.0779 0.1230 +59209TIP3 H287691 3.326 3.428 13.604 -1.2376 -2.2224 0.0225 +59210TIP3 OH287692 10.661 11.565 10.548 -0.1953 0.1556 0.1889 +59210TIP3 H187693 10.593 11.515 10.592 -1.2073 -0.6286 -2.1003 +59210TIP3 H287694 10.729 11.501 10.527 -0.9766 -0.1200 -1.7308 +59211TIP3 OH287695 9.916 1.525 9.956 -0.0563 0.4681 -0.1893 +59211TIP3 H187696 9.848 1.471 9.915 0.4608 -0.1571 -0.2482 +59211TIP3 H287697 9.954 1.468 10.023 -0.3882 1.2229 0.6560 +59212TIP3 OH287698 2.394 2.163 10.019 0.0207 0.0661 -0.0460 +59212TIP3 H187699 2.379 2.070 10.004 -0.4924 0.0851 0.3299 +59212TIP3 H287700 2.315 2.206 9.988 0.7286 0.4981 -1.3199 +59213TIP3 OH287701 4.388 3.420 9.236 -0.2857 0.0493 -0.4070 +59213TIP3 H187702 4.312 3.400 9.180 -0.2106 0.9920 -0.8628 +59213TIP3 H287703 4.420 3.503 9.203 0.5055 0.0208 0.2752 +59214TIP3 OH287704 11.006 8.413 14.077 0.3168 -0.2962 -0.1937 +59214TIP3 H187705 10.929 8.468 14.060 0.4524 -0.1115 -0.2221 +59214TIP3 H287706 11.008 8.404 14.172 0.5153 0.0769 -0.1591 +59215TIP3 OH287707 3.353 7.297 10.554 0.0639 0.4908 -0.0994 +59215TIP3 H187708 3.411 7.327 10.484 -0.1544 -1.2195 -1.0974 +59215TIP3 H287709 3.266 7.329 10.528 0.4631 3.0742 1.4095 +59216TIP3 OH287710 9.843 5.947 12.177 -0.4626 -0.6583 0.3076 +59216TIP3 H187711 9.839 6.014 12.246 1.2952 0.0920 -0.2704 +59216TIP3 H287712 9.769 5.890 12.196 -1.0203 0.4821 1.8273 +59217TIP3 OH287713 1.424 6.663 12.503 -0.2516 -0.4373 -0.4131 +59217TIP3 H187714 1.513 6.628 12.499 0.1422 0.3487 0.8918 +59217TIP3 H287715 1.386 6.622 12.581 -1.0267 -0.7113 -0.9193 +59218TIP3 OH287716 6.145 8.387 14.670 -0.1614 -0.1385 -0.0886 +59218TIP3 H187717 6.168 8.360 14.759 1.7686 0.0024 -0.5099 +59218TIP3 H287718 6.172 8.314 14.615 -1.8430 -0.4610 -0.5674 +59219TIP3 OH287719 9.606 11.047 12.079 -0.0191 -0.0996 -0.5824 +59219TIP3 H187720 9.526 11.076 12.124 1.1163 -0.3629 1.7872 +59219TIP3 H287721 9.582 10.962 12.041 -0.6976 -0.4971 0.6747 +59220TIP3 OH287722 9.794 6.035 13.024 -0.7366 0.1668 -0.0162 +59220TIP3 H187723 9.787 5.991 13.108 -1.6877 0.7602 0.2274 +59220TIP3 H287724 9.836 5.970 12.966 1.6272 0.3754 1.3337 +59221TIP3 OH287725 5.222 4.166 8.137 0.0187 0.3354 -0.0291 +59221TIP3 H187726 5.197 4.257 8.154 -2.8499 -0.5045 0.9104 +59221TIP3 H287727 5.229 4.126 8.224 -0.9267 -0.7927 -0.4291 +59222TIP3 OH287728 4.762 3.341 14.197 0.5041 0.2363 0.5593 +59222TIP3 H187729 4.792 3.264 14.245 1.7533 0.6535 0.4818 +59222TIP3 H287730 4.842 3.384 14.168 -0.1231 2.0561 1.3818 +59223TIP3 OH287731 11.491 8.181 11.767 0.2015 -0.0146 0.0881 +59223TIP3 H187732 11.561 8.207 11.707 -0.2397 1.9865 0.4018 +59223TIP3 H287733 11.533 8.174 11.852 0.3623 -0.6458 -0.0315 +59224TIP3 OH287734 10.973 9.044 12.670 0.4043 0.1883 -0.5822 +59224TIP3 H187735 11.030 8.970 12.649 -1.3427 -1.0123 -1.3589 +59224TIP3 H287736 10.902 9.038 12.607 0.0203 2.3482 -0.4108 +59225TIP3 OH287737 10.060 7.437 12.654 -0.3485 0.4783 0.0130 +59225TIP3 H187738 10.092 7.417 12.742 0.6024 -1.4416 -0.7095 +59225TIP3 H287739 10.136 7.424 12.597 -1.2154 0.6052 -1.2171 +59226TIP3 OH287740 7.684 0.805 12.097 -0.9810 0.1967 -0.2742 +59226TIP3 H187741 7.600 0.758 12.098 -0.9325 0.1145 0.9279 +59226TIP3 H287742 7.671 0.878 12.158 0.2668 -0.6305 1.0264 +59227TIP3 OH287743 0.948 9.105 10.134 0.5975 0.5602 0.0035 +59227TIP3 H187744 1.015 9.101 10.066 -0.4419 -2.5376 -1.0189 +59227TIP3 H287745 0.870 9.139 10.090 0.0417 -1.0417 -0.3146 +59228TIP3 OH287746 0.267 10.107 14.344 0.9221 -0.0651 -0.5236 +59228TIP3 H187747 0.247 10.198 14.364 2.2524 -0.1099 1.3198 +59228TIP3 H287748 0.339 10.110 14.282 1.1574 0.1393 -0.2397 +59229TIP3 OH287749 0.891 2.041 8.185 -0.4138 0.3383 -0.4456 +59229TIP3 H187750 0.814 1.995 8.218 0.8421 -1.5878 -0.0089 +59229TIP3 H287751 0.942 1.973 8.141 0.5797 1.7606 -1.5888 +59230TIP3 OH287752 10.522 3.002 13.540 0.6593 0.1690 -0.5629 +59230TIP3 H187753 10.483 3.086 13.565 -5.9700 -2.9836 2.5054 +59230TIP3 H287754 10.509 2.996 13.446 -0.6264 1.8650 -0.5429 +59231TIP3 OH287755 4.805 3.933 13.653 0.3438 -0.3800 0.4408 +59231TIP3 H187756 4.839 3.966 13.570 1.1862 0.5203 1.1246 +59231TIP3 H287757 4.804 3.838 13.641 -2.8161 -0.2184 -1.8292 +59232TIP3 OH287758 4.916 4.792 12.969 -0.2374 0.6775 -0.2320 +59232TIP3 H187759 4.897 4.705 12.934 1.7924 0.6383 -1.3919 +59232TIP3 H287760 4.835 4.818 13.013 -0.9022 -1.7896 0.1842 +59233TIP3 OH287761 6.573 9.828 12.037 -0.0521 0.2046 0.2861 +59233TIP3 H187762 6.600 9.771 12.109 1.5823 -1.9133 -1.8178 +59233TIP3 H287763 6.497 9.783 11.999 0.7033 -0.1512 -0.8546 +59234TIP3 OH287764 8.548 8.970 13.792 -0.3333 -0.2283 -0.0307 +59234TIP3 H187765 8.621 9.021 13.829 -1.0828 0.8153 0.0543 +59234TIP3 H287766 8.580 8.943 13.705 1.0277 -1.7818 0.8898 +59235TIP3 OH287767 11.346 7.951 11.685 0.6142 0.0934 0.1462 +59235TIP3 H187768 11.397 8.028 11.706 0.1332 0.2383 0.8372 +59235TIP3 H287769 11.342 7.901 11.767 -1.9204 1.0205 0.6884 +59236TIP3 OH287770 7.855 1.968 14.285 0.2078 -0.2882 -0.1921 +59236TIP3 H187771 7.930 1.979 14.227 -0.1474 1.5422 -0.3507 +59236TIP3 H287772 7.808 1.893 14.249 0.8806 -0.2052 -1.2883 +59237TIP3 OH287773 4.519 1.656 12.358 -0.2211 0.4742 -0.0825 +59237TIP3 H187774 4.491 1.634 12.446 -1.2938 -0.0584 -0.5331 +59237TIP3 H287775 4.613 1.673 12.366 0.0279 -1.1361 0.8809 +59238TIP3 OH287776 2.717 0.539 14.079 -0.1645 0.5389 -0.4644 +59238TIP3 H187777 2.684 0.555 13.991 -0.8972 3.0438 0.1990 +59238TIP3 H287778 2.796 0.593 14.085 0.1810 -0.0276 0.2408 +59239TIP3 OH287779 8.713 6.295 9.198 0.3614 0.1600 -0.2493 +59239TIP3 H187780 8.692 6.205 9.173 0.3439 -0.3157 1.3969 +59239TIP3 H287781 8.799 6.311 9.159 0.4212 -0.6161 -0.4441 +59240TIP3 OH287782 10.150 6.557 12.909 0.0740 -0.0184 0.1505 +59240TIP3 H187783 10.079 6.571 12.973 0.7489 -0.5280 1.0321 +59240TIP3 H287784 10.137 6.626 12.844 -1.6423 -0.5000 -0.0902 +59241TIP3 OH287785 5.370 5.061 11.328 -0.1109 0.1229 0.6934 +59241TIP3 H187786 5.388 4.968 11.323 1.1531 0.3331 0.9733 +59241TIP3 H287787 5.378 5.082 11.421 -0.1346 0.5617 0.6014 +59242TIP3 OH287788 9.730 1.300 13.334 0.7303 0.4919 0.0481 +59242TIP3 H187789 9.756 1.388 13.362 -0.8470 0.8075 0.6142 +59242TIP3 H287790 9.661 1.275 13.395 1.5254 -1.3924 0.2483 +59243TIP3 OH287791 2.740 5.440 8.352 -0.0285 -0.2541 -0.3602 +59243TIP3 H187792 2.803 5.501 8.313 1.3939 -0.8098 0.9767 +59243TIP3 H287793 2.712 5.384 8.280 -0.5154 1.2365 -1.3771 +59244TIP3 OH287794 7.492 9.352 13.910 -0.6563 0.0471 0.4722 +59244TIP3 H187795 7.537 9.369 13.993 -0.4752 -1.1265 0.6400 +59244TIP3 H287796 7.497 9.257 13.900 0.5646 0.2848 -1.5955 +59245TIP3 OH287797 10.318 9.925 9.464 -0.1658 0.2648 0.3646 +59245TIP3 H187798 10.400 9.938 9.511 0.5021 -0.0186 -0.7063 +59245TIP3 H287799 10.294 9.834 9.483 0.5866 -0.1438 -0.5652 +59246TIP3 OH287800 0.359 8.243 14.011 0.7107 0.2855 -0.2181 +59246TIP3 H187801 0.276 8.221 13.969 1.2712 2.4695 -2.7947 +59246TIP3 H287802 0.414 8.165 13.999 -0.6804 -0.9137 0.8880 +59247TIP3 OH287803 0.322 2.341 13.484 -0.2822 0.1475 0.2162 +59247TIP3 H187804 0.275 2.345 13.400 0.2374 -2.1723 -0.2334 +59247TIP3 H287805 0.410 2.311 13.460 0.5413 1.5121 1.3949 +59248TIP3 OH287806 10.766 2.500 8.263 0.1393 0.4480 0.1633 +59248TIP3 H187807 10.828 2.456 8.321 0.8687 0.6661 -0.4281 +59248TIP3 H287808 10.751 2.585 8.305 0.6752 0.6101 0.0445 +59249TIP3 OH287809 2.567 7.180 11.776 -0.4990 -0.2461 0.1220 +59249TIP3 H187810 2.619 7.100 11.783 0.1988 0.2827 1.3929 +59249TIP3 H287811 2.532 7.179 11.687 2.3923 -0.2278 -1.1122 +59250TIP3 OH287812 6.602 4.138 13.034 0.4276 -0.1566 -0.2539 +59250TIP3 H187813 6.607 4.051 12.994 0.7947 -0.3327 0.1619 +59250TIP3 H287814 6.693 4.160 13.055 0.3122 0.2290 -0.1577 +59251TIP3 OH287815 3.822 6.378 10.719 -0.1930 -0.1174 -0.5989 +59251TIP3 H187816 3.860 6.378 10.806 -1.1588 -0.6877 -0.1591 +59251TIP3 H287817 3.889 6.341 10.662 -0.3710 -1.9051 0.2904 +59252TIP3 OH287818 1.181 10.985 15.034 -0.6628 -0.3980 0.1484 +59252TIP3 H187819 1.130 11.048 14.983 0.2336 -0.4533 -0.8300 +59252TIP3 H287820 1.270 11.019 15.034 -0.9257 0.7196 3.4529 +59253TIP3 OH287821 1.663 10.032 10.491 -0.5049 -0.4841 -0.0652 +59253TIP3 H187822 1.681 9.942 10.518 1.2200 0.0021 0.5892 +59253TIP3 H287823 1.702 10.086 10.561 -0.5416 0.7700 -0.9702 +59254TIP3 OH287824 4.371 11.050 9.363 -0.1528 -0.0553 0.6388 +59254TIP3 H187825 4.399 11.059 9.455 -0.6063 -2.7612 1.1022 +59254TIP3 H287826 4.326 11.132 9.345 1.1206 1.1237 2.3870 +59255TIP3 OH287827 6.658 6.632 11.607 -0.0794 0.0160 0.2840 +59255TIP3 H187828 6.689 6.597 11.523 0.5145 0.7016 0.2045 +59255TIP3 H287829 6.562 6.633 11.598 -0.0354 -0.1976 -0.2725 +59256TIP3 OH287830 10.054 1.462 13.334 0.5055 -0.5291 0.4881 +59256TIP3 H187831 10.050 1.451 13.239 -1.6117 0.8680 0.3527 +59256TIP3 H287832 10.032 1.376 13.369 -0.0258 -0.7252 -0.3031 +59257TIP3 OH287833 10.995 0.323 14.521 -0.2326 0.5337 -0.2404 +59257TIP3 H187834 11.012 0.378 14.598 -0.0567 -0.8567 0.7481 +59257TIP3 H287835 11.080 0.286 14.498 -0.4898 0.0311 -0.3881 +59258TIP3 OH287836 6.666 9.422 7.909 -0.6305 0.5665 -0.3551 +59258TIP3 H187837 6.720 9.465 7.842 -0.5655 0.8310 -0.1321 +59258TIP3 H287838 6.724 9.413 7.984 -1.1821 1.7673 0.2426 +59259TIP3 OH287839 6.385 7.090 11.571 -0.4142 -0.5105 0.7036 +59259TIP3 H187840 6.431 7.038 11.504 -0.6834 1.1903 -0.9032 +59259TIP3 H287841 6.310 7.127 11.524 0.1004 1.7867 1.5637 +59260TIP3 OH287842 6.775 7.261 8.938 0.2688 0.3039 0.2754 +59260TIP3 H187843 6.858 7.213 8.938 -0.0134 -0.1891 0.2067 +59260TIP3 H287844 6.721 7.214 8.875 0.7402 2.0402 -1.5585 +59261TIP3 OH287845 4.623 5.258 15.347 -0.2543 0.3803 0.0181 +59261TIP3 H187846 4.711 5.225 15.366 -0.4855 -0.1231 0.2371 +59261TIP3 H287847 4.591 5.291 15.431 -0.3030 0.4874 -0.0421 +59262TIP3 OH287848 8.432 5.877 14.585 0.9882 -0.3601 -0.3657 +59262TIP3 H187849 8.410 5.951 14.640 -1.2233 -0.8262 -0.5214 +59262TIP3 H287850 8.502 5.831 14.632 2.0902 1.5393 -0.0680 +59263TIP3 OH287851 10.894 8.988 10.407 -0.1096 0.0884 -0.5725 +59263TIP3 H187852 10.833 9.037 10.463 -0.7609 0.1052 -1.2931 +59263TIP3 H287853 10.855 8.992 10.320 -0.1205 -1.6408 -0.6659 +59264TIP3 OH287854 5.628 2.832 13.792 -0.2626 -0.1384 0.1997 +59264TIP3 H187855 5.685 2.908 13.780 1.0865 -1.2241 -0.6879 +59264TIP3 H287856 5.569 2.833 13.717 0.7559 -0.7494 -0.6498 +59265TIP3 OH287857 8.955 10.270 12.623 0.0772 0.1057 0.0473 +59265TIP3 H187858 8.874 10.240 12.665 -1.1495 1.9127 -0.8758 +59265TIP3 H287859 9.021 10.205 12.649 -1.3580 -0.7264 1.8836 +59266TIP3 OH287860 0.516 0.256 11.275 0.1767 0.2206 0.1041 +59266TIP3 H187861 0.436 0.306 11.292 -0.8402 -1.0699 -0.6305 +59266TIP3 H287862 0.565 0.260 11.357 0.0364 2.1939 0.1397 +59267TIP3 OH287863 4.433 8.877 12.212 -0.6220 -0.1567 -0.2520 +59267TIP3 H187864 4.369 8.811 12.185 -2.4663 1.6501 -0.5556 +59267TIP3 H287865 4.514 8.850 12.169 -1.8366 -1.0425 -2.1731 +59268TIP3 OH287866 11.112 6.597 12.914 0.2594 -0.2910 0.0567 +59268TIP3 H187867 11.205 6.594 12.937 0.3144 0.3457 -0.0721 +59268TIP3 H287868 11.076 6.665 12.970 -0.1824 -0.6982 0.2754 +59269TIP3 OH287869 3.468 3.344 9.229 0.0120 0.1272 -0.0179 +59269TIP3 H187870 3.525 3.406 9.185 -0.6375 0.4507 -0.4217 +59269TIP3 H287871 3.456 3.381 9.316 -0.6891 0.7876 -0.3828 +59270TIP3 OH287872 2.296 5.542 13.891 -0.2800 0.6055 0.0993 +59270TIP3 H187873 2.342 5.609 13.942 0.7540 -0.0511 0.0656 +59270TIP3 H287874 2.353 5.525 13.817 -1.0755 0.4846 -0.4959 +59271TIP3 OH287875 1.457 4.646 13.014 0.1021 -0.4326 -0.3725 +59271TIP3 H187876 1.503 4.719 13.056 -2.2622 0.7890 0.2940 +59271TIP3 H287877 1.431 4.680 12.929 0.6703 -1.2098 -0.8655 +59272TIP3 OH287878 7.369 11.521 14.015 0.7761 0.5981 0.1694 +59272TIP3 H187879 7.462 11.508 13.994 0.6282 1.0656 -0.8507 +59272TIP3 H287880 7.323 11.452 13.967 0.7297 -1.2061 2.5870 +59273TIP3 OH287881 5.961 9.648 14.632 0.1651 -0.4100 -0.5581 +59273TIP3 H187882 6.027 9.682 14.571 -1.1171 -0.0506 -1.8068 +59273TIP3 H287883 5.962 9.709 14.705 0.2405 0.4062 -1.2173 +59274TIP3 OH287884 5.502 3.253 9.456 0.1228 -0.1411 -0.1651 +59274TIP3 H187885 5.549 3.170 9.454 4.0370 1.7777 1.7440 +59274TIP3 H287886 5.536 3.302 9.380 0.1796 0.7827 0.4370 +59275TIP3 OH287887 6.961 0.780 8.285 0.1444 -0.5140 -0.2954 +59275TIP3 H187888 6.982 0.870 8.261 -0.2511 -0.5436 -0.7848 +59275TIP3 H287889 6.923 0.786 8.372 2.5792 -0.5111 0.8378 +59276TIP3 OH287890 9.502 11.025 14.078 -0.5373 1.0486 0.1338 +59276TIP3 H187891 9.552 11.030 14.160 -0.6002 1.9325 0.1318 +59276TIP3 H287892 9.439 10.956 14.093 3.0433 -2.9334 -1.2148 +59277TIP3 OH287893 5.026 5.909 13.404 0.1974 0.1878 -0.2507 +59277TIP3 H187894 4.976 5.882 13.327 -0.4750 -0.4493 0.3970 +59277TIP3 H287895 5.091 5.971 13.370 -0.0234 -0.1622 -1.3411 +59278TIP3 OH287896 9.977 11.282 14.565 0.7027 0.2761 0.8428 +59278TIP3 H187897 9.901 11.276 14.623 0.1146 -0.6531 0.0025 +59278TIP3 H287898 9.959 11.358 14.509 -0.4361 -0.8901 -0.4552 +59279TIP3 OH287899 7.096 0.023 8.065 0.0567 -0.3208 0.5716 +59279TIP3 H187900 7.030 -0.012 8.006 -0.0109 1.0274 -0.1973 +59279TIP3 H287901 7.152 0.076 8.009 0.2790 0.6088 1.6378 +59280TIP3 OH287902 10.578 6.967 13.107 -0.3291 0.1649 0.3758 +59280TIP3 H187903 10.545 6.955 13.018 -0.5966 0.6736 0.4053 +59280TIP3 H287904 10.668 6.934 13.104 1.0830 3.6642 -1.1098 +59281TIP3 OH287905 3.995 1.075 13.771 0.6546 -0.0930 -0.3091 +59281TIP3 H187906 3.983 0.992 13.725 -0.2562 0.1995 -0.6321 +59281TIP3 H287907 3.907 1.099 13.800 1.2355 -0.3622 1.7902 +59282TIP3 OH287908 1.808 2.259 13.646 0.1596 0.1027 0.0598 +59282TIP3 H187909 1.714 2.238 13.646 0.0853 0.4290 0.0359 +59282TIP3 H287910 1.849 2.186 13.600 -0.0596 -0.1499 0.2701 +59283TIP3 OH287911 9.935 3.865 13.765 -0.2200 0.6745 -0.0934 +59283TIP3 H187912 10.008 3.824 13.813 -0.2766 0.3850 -0.2492 +59283TIP3 H287913 9.954 3.959 13.768 1.1184 0.5016 -1.6341 +59284TIP3 OH287914 9.728 7.258 11.315 -0.4699 0.5999 0.3035 +59284TIP3 H187915 9.657 7.195 11.328 0.0135 0.2715 1.5067 +59284TIP3 H287916 9.689 7.329 11.264 -1.3851 -0.0364 0.0991 +59285TIP3 OH287917 3.054 9.422 11.320 -0.0984 -0.5845 -0.1742 +59285TIP3 H187918 3.033 9.462 11.405 2.4923 0.9669 -0.1670 +59285TIP3 H287919 2.997 9.467 11.258 -0.1911 0.1160 0.4053 +59286TIP3 OH287920 3.796 10.148 11.638 -0.0427 0.3918 0.1957 +59286TIP3 H187921 3.856 10.082 11.605 -0.5803 1.4718 -3.3340 +59286TIP3 H287922 3.853 10.214 11.678 1.0190 0.5444 -1.4802 +59287TIP3 OH287923 2.791 4.491 10.206 -0.3388 0.4007 -0.1527 +59287TIP3 H187924 2.787 4.444 10.123 0.9719 -0.3214 0.1563 +59287TIP3 H287925 2.784 4.584 10.182 0.4695 0.2284 -1.1247 +59288TIP3 OH287926 9.785 0.331 10.151 0.0369 0.0473 -0.5384 +59288TIP3 H187927 9.764 0.342 10.058 -0.6811 0.5288 -0.3274 +59288TIP3 H287928 9.729 0.394 10.195 0.9392 0.3742 0.1629 +59289TIP3 OH287929 7.222 7.784 13.234 -0.4389 -0.2220 -0.0854 +59289TIP3 H187930 7.217 7.805 13.327 -0.0716 0.4074 -0.1981 +59289TIP3 H287931 7.145 7.826 13.196 0.6188 1.5551 -0.4080 +59290TIP3 OH287932 1.280 4.627 11.992 -0.3015 0.1715 -0.6158 +59290TIP3 H187933 1.344 4.697 12.004 -1.8480 1.9735 -2.1170 +59290TIP3 H287934 1.217 4.639 12.063 -1.2365 1.2009 -1.5522 +59291TIP3 OH287935 7.347 3.929 13.183 -0.0141 0.3495 -0.6876 +59291TIP3 H187936 7.341 3.954 13.276 0.7400 -2.6230 0.2821 +59291TIP3 H287937 7.439 3.907 13.171 -0.6813 -2.4438 -1.1889 +59292TIP3 OH287938 3.003 10.336 8.351 -0.4142 -0.0842 0.3404 +59292TIP3 H187939 3.087 10.376 8.373 -1.0556 0.5484 1.6996 +59292TIP3 H287940 3.020 10.290 8.269 0.6787 1.9542 -0.6638 +59293TIP3 OH287941 10.832 3.982 7.164 0.1097 0.6557 -0.1719 +59293TIP3 H187942 10.856 3.896 7.199 1.4946 0.7302 -0.8612 +59293TIP3 H287943 10.737 3.985 7.169 -0.0284 -1.2949 -0.9774 +59294TIP3 OH287944 6.779 7.724 11.940 0.6105 -0.5349 -0.6164 +59294TIP3 H187945 6.809 7.753 11.854 -0.1077 -0.9677 -1.0173 +59294TIP3 H287946 6.855 7.681 11.979 1.0806 0.0821 -0.8368 +59295TIP3 OH287947 6.246 3.200 14.144 -0.8822 0.1573 -0.4373 +59295TIP3 H187948 6.178 3.160 14.090 -2.7553 1.5614 0.7588 +59295TIP3 H287949 6.264 3.284 14.103 0.9450 -0.6085 -1.3173 +59296TIP3 OH287950 1.174 7.140 8.404 -0.1366 0.5811 -0.1656 +59296TIP3 H187951 1.179 7.048 8.430 -3.3917 -0.0228 -1.2864 +59296TIP3 H287952 1.265 7.169 8.405 1.1772 -2.9628 -0.9261 +59297TIP3 OH287953 11.301 4.223 7.265 0.0144 0.2442 0.4975 +59297TIP3 H187954 11.280 4.279 7.340 -1.4972 3.0023 -1.7980 +59297TIP3 H287955 11.218 4.213 7.219 0.9018 -1.3475 -0.8414 +59298TIP3 OH287956 5.256 0.111 14.287 -0.2075 -0.2110 0.4984 +59298TIP3 H187957 5.274 0.181 14.350 1.4248 -1.3510 1.3626 +59298TIP3 H287958 5.197 0.052 14.334 -0.2538 -0.2538 0.3856 +59299TIP3 OH287959 8.083 11.006 12.728 0.0972 0.2738 0.5620 +59299TIP3 H187960 8.076 11.037 12.638 0.8713 0.4479 0.5588 +59299TIP3 H287961 8.133 10.925 12.721 -0.5070 -0.1232 0.7548 +59300TIP3 OH287962 10.758 4.050 12.464 0.5810 -1.0665 0.2709 +59300TIP3 H187963 10.850 4.075 12.452 0.2169 0.5669 0.6288 +59300TIP3 H287964 10.752 4.027 12.557 -0.3293 3.8166 1.7296 +59301TIP3 OH287965 3.129 4.705 14.270 0.3042 0.2683 0.2498 +59301TIP3 H187966 3.111 4.611 14.275 -0.5792 0.4732 1.4982 +59301TIP3 H287967 3.225 4.711 14.269 0.4693 -0.6047 2.8483 +59302TIP3 OH287968 10.380 6.124 9.201 0.4831 -0.4752 0.0144 +59302TIP3 H187969 10.410 6.035 9.180 -0.1954 -0.4799 -0.9944 +59302TIP3 H287970 10.300 6.112 9.251 0.6714 -0.4284 0.3334 +59303TIP3 OH287971 6.793 2.802 10.957 -0.1751 0.2033 0.3177 +59303TIP3 H187972 6.810 2.730 11.019 0.7074 1.6024 1.7957 +59303TIP3 H287973 6.747 2.868 11.009 -0.0612 1.1307 -0.7263 +59304TIP3 OH287974 6.553 10.490 13.128 0.1995 -0.1846 -0.3441 +59304TIP3 H187975 6.616 10.557 13.154 -0.5094 -0.5570 2.6596 +59304TIP3 H287976 6.520 10.520 13.043 1.2121 2.2889 0.0577 +59305TIP3 OH287977 11.104 8.463 12.637 -0.2568 -0.2727 0.1405 +59305TIP3 H187978 11.069 8.429 12.555 0.8916 -1.9528 0.2868 +59305TIP3 H287979 11.117 8.386 12.692 1.1574 0.5438 1.0373 +59306TIP3 OH287980 9.272 3.260 14.664 0.3457 -0.2228 -0.2594 +59306TIP3 H187981 9.283 3.168 14.641 0.6672 -0.7898 1.8764 +59306TIP3 H287982 9.189 3.263 14.712 -1.1066 1.1642 -2.6800 +59307TIP3 OH287983 4.617 7.049 14.407 0.5149 0.1868 -0.6931 +59307TIP3 H187984 4.551 7.081 14.344 2.1417 0.9805 -2.0789 +59307TIP3 H287985 4.690 7.109 14.397 0.7850 0.4462 2.1666 +59308TIP3 OH287986 9.237 11.114 13.348 0.3268 -0.5013 -0.6539 +59308TIP3 H187987 9.234 11.195 13.400 2.3390 -0.1863 -0.9572 +59308TIP3 H287988 9.152 11.073 13.362 0.5521 -0.1107 2.3735 +59309TIP3 OH287989 6.146 4.530 14.628 -0.4214 0.0122 0.2649 +59309TIP3 H187990 6.219 4.486 14.672 -0.2273 0.6272 0.5625 +59309TIP3 H287991 6.073 4.468 14.636 -0.8886 0.7905 3.0000 +59310TIP3 OH287992 9.549 8.254 12.111 -0.1607 0.6124 0.5708 +59310TIP3 H187993 9.532 8.348 12.112 -0.9011 0.4789 0.9612 +59310TIP3 H287994 9.567 8.234 12.020 -1.0333 0.9465 0.3210 +59311TIP3 OH287995 5.762 4.314 8.420 0.3769 0.1962 -0.1844 +59311TIP3 H187996 5.698 4.259 8.466 0.8239 -0.4413 -0.3122 +59311TIP3 H287997 5.719 4.399 8.414 -0.2067 -0.0483 0.2897 +59312TIP3 OH287998 4.804 4.764 13.856 -0.0548 -0.1982 0.4906 +59312TIP3 H187999 4.711 4.749 13.871 0.1630 -1.3368 0.8410 +59312TIP3 H288000 4.847 4.724 13.932 0.6611 1.7460 1.1796 +59313TIP3 OH288001 4.560 5.662 7.569 -0.7191 0.2112 -0.1816 +59313TIP3 H188002 4.635 5.614 7.604 -1.5568 -2.0743 -1.3055 +59313TIP3 H288003 4.566 5.748 7.609 3.0202 0.4630 -0.9273 +59314TIP3 OH288004 9.540 7.980 13.510 0.2897 -0.3026 -0.2683 +59314TIP3 H188005 9.609 7.973 13.576 0.3705 0.2207 -0.2924 +59314TIP3 H288006 9.587 7.976 13.426 0.5120 1.7209 -0.3033 +59315TIP3 OH288007 5.346 5.494 9.838 -0.0881 -0.5175 -0.6943 +59315TIP3 H188008 5.348 5.470 9.930 -1.6162 1.4507 -0.0663 +59315TIP3 H288009 5.437 5.507 9.814 0.2809 -0.3244 0.7674 +59316TIP3 OH288010 11.038 7.359 8.205 -0.5009 0.0412 -0.4227 +59316TIP3 H188011 11.100 7.296 8.168 -1.0336 -0.2290 -0.8712 +59316TIP3 H288012 10.993 7.312 8.275 0.0258 0.3397 0.1191 +59317TIP3 OH288013 11.501 10.435 12.691 0.4594 -0.7004 -0.2631 +59317TIP3 H188014 11.433 10.487 12.648 -0.0120 -1.6346 -0.6710 +59317TIP3 H288015 11.580 10.488 12.682 -0.3398 0.7730 0.9254 +59318TIP3 OH288016 8.707 0.939 14.107 0.0453 -0.1239 0.3793 +59318TIP3 H188017 8.764 0.933 14.030 0.6522 -1.2759 0.8862 +59318TIP3 H288018 8.691 1.033 14.117 -0.4236 0.0339 -1.4026 +59319TIP3 OH288019 9.120 0.026 10.183 -0.2684 0.2370 0.0065 +59319TIP3 H188020 9.080 0.082 10.116 0.8299 -0.0417 -0.9185 +59319TIP3 H288021 9.079 0.054 10.265 -0.5504 1.6426 -0.5774 +59320TIP3 OH288022 4.742 0.400 8.282 0.0598 -0.7386 -0.0889 +59320TIP3 H188023 4.735 0.452 8.362 -0.3463 -0.6802 -0.1616 +59320TIP3 H288024 4.811 0.444 8.232 -1.7839 1.1193 -1.1478 +59321TIP3 OH288025 8.647 11.601 12.965 0.3154 -0.3877 0.3570 +59321TIP3 H188026 8.625 11.508 12.958 2.5973 -1.0030 0.7984 +59321TIP3 H288027 8.706 11.618 12.892 0.9796 0.3816 1.0499 +59322TIP3 OH288028 3.890 11.321 8.184 -0.6298 -0.0847 -0.2549 +59322TIP3 H188029 3.928 11.304 8.270 -1.0519 0.8967 0.1406 +59322TIP3 H288030 3.797 11.337 8.202 -0.7846 -0.1846 -0.9366 +59323TIP3 OH288031 6.808 7.096 7.909 0.2868 -0.1819 -0.0979 +59323TIP3 H188032 6.745 7.158 7.946 1.6176 1.5371 -0.5755 +59323TIP3 H288033 6.771 7.071 7.824 -1.3208 -1.8159 1.0200 +59324TIP3 OH288034 5.904 11.202 11.448 0.5041 -0.5096 -0.9573 +59324TIP3 H188035 5.831 11.175 11.503 1.1341 -2.4927 -1.0048 +59324TIP3 H288036 5.948 11.120 11.424 2.4982 0.5708 -1.2787 +59325TIP3 OH288037 9.303 6.088 12.295 -0.2094 -0.3604 -0.1117 +59325TIP3 H188038 9.276 6.018 12.236 -1.0561 0.1289 -0.3079 +59325TIP3 H288039 9.395 6.104 12.271 -0.0840 -1.2040 -0.2504 +59326TIP3 OH288040 5.705 2.827 14.505 0.1843 0.9993 0.5745 +59326TIP3 H188041 5.666 2.869 14.428 -1.6874 -1.4480 0.0593 +59326TIP3 H288042 5.782 2.781 14.471 -0.1067 0.6911 0.3194 +59327TIP3 OH288043 6.645 2.621 9.384 -0.0700 0.0167 -0.3941 +59327TIP3 H188044 6.645 2.525 9.383 -0.0387 0.0142 -0.2371 +59327TIP3 H288045 6.618 2.646 9.296 2.0969 -0.1407 -1.1734 +59328TIP3 OH288046 9.356 10.679 12.643 0.1039 0.1498 0.6410 +59328TIP3 H188047 9.450 10.678 12.622 0.3073 0.9081 1.4597 +59328TIP3 H288048 9.349 10.627 12.723 -0.2716 -0.3856 0.2728 +59329TIP3 OH288049 10.019 2.186 11.491 -0.4448 0.2955 0.0114 +59329TIP3 H188050 9.943 2.142 11.452 -0.6486 0.7603 -0.1256 +59329TIP3 H288051 10.092 2.126 11.476 -0.9521 -0.5818 0.9556 +59330TIP3 OH288052 4.251 2.592 13.063 -0.1118 -0.4282 0.2269 +59330TIP3 H188053 4.163 2.628 13.055 -0.1477 -0.7386 -0.8765 +59330TIP3 H288054 4.287 2.634 13.142 -0.4892 1.2903 -0.4759 +59331TIP3 OH288055 6.735 0.186 12.510 0.4332 0.5897 0.7730 +59331TIP3 H188056 6.737 0.093 12.530 -0.8090 0.6298 1.1980 +59331TIP3 H288057 6.815 0.221 12.549 0.1823 -0.0717 1.9345 +59332TIP3 OH288058 11.039 10.491 12.735 -0.3117 0.4658 -0.3678 +59332TIP3 H188059 10.997 10.507 12.650 -0.1238 1.4069 -0.2884 +59332TIP3 H288060 11.117 10.441 12.713 -1.1485 -0.7919 -0.5728 +59333TIP3 OH288061 8.705 1.595 13.629 -0.5960 0.3954 0.0492 +59333TIP3 H188062 8.708 1.662 13.560 -0.0258 0.0957 -0.2180 +59333TIP3 H288063 8.659 1.522 13.588 -3.3740 1.4309 1.0694 +59334TIP3 OH288064 2.888 10.518 10.524 -0.0306 -0.7872 -0.5029 +59334TIP3 H188065 2.976 10.543 10.549 -1.0472 0.9509 1.6962 +59334TIP3 H288066 2.885 10.423 10.538 1.2130 -0.7161 0.3688 +59335TIP3 OH288067 1.434 9.847 14.115 -0.1583 -0.2774 0.1745 +59335TIP3 H188068 1.408 9.768 14.068 0.2644 -0.2632 -0.0968 +59335TIP3 H288069 1.435 9.821 14.207 0.7837 -0.8342 0.0228 +59336TIP3 OH288070 10.015 7.362 12.029 0.2277 -0.2829 -0.8009 +59336TIP3 H188071 9.945 7.327 12.085 -1.1280 0.9854 -1.6242 +59336TIP3 H288072 10.014 7.307 11.951 1.6251 -1.5922 0.0593 +59337TIP3 OH288073 9.477 0.789 8.548 -0.3980 0.2565 -0.5978 +59337TIP3 H188074 9.564 0.751 8.537 0.8996 2.4877 1.1246 +59337TIP3 H288075 9.458 0.830 8.463 1.0488 1.2564 -0.4638 +59338TIP3 OH288076 8.846 4.971 11.972 0.3724 0.3896 -0.5986 +59338TIP3 H188077 8.851 5.041 12.037 -1.2683 1.2175 -1.3209 +59338TIP3 H288078 8.923 4.984 11.917 1.6334 -0.1557 0.9642 +59339TIP3 OH288079 9.888 3.678 13.268 -0.5595 -0.3396 0.0011 +59339TIP3 H188080 9.822 3.632 13.321 0.7053 -1.0329 1.0351 +59339TIP3 H288081 9.896 3.764 13.310 0.4940 -0.9142 1.0173 +59340TIP3 OH288082 5.035 0.341 14.637 -0.0876 0.9608 0.5474 +59340TIP3 H188083 5.119 0.312 14.601 -0.5593 -1.1174 0.9954 +59340TIP3 H288084 5.020 0.427 14.596 0.8550 0.0887 -1.8308 +59341TIP3 OH288085 6.316 10.867 7.438 0.2022 0.1518 0.1975 +59341TIP3 H188086 6.363 10.825 7.365 -2.4975 0.1138 -1.6804 +59341TIP3 H288087 6.281 10.793 7.488 -0.4255 0.1437 -0.2385 +59342TIP3 OH288088 7.102 8.653 15.217 0.3151 -0.4989 0.5274 +59342TIP3 H188089 7.058 8.634 15.134 0.0288 1.1886 0.2626 +59342TIP3 H288090 7.039 8.626 15.283 0.7402 -2.3288 0.2547 +59343TIP3 OH288091 4.025 11.095 14.526 -0.4113 0.4645 0.1287 +59343TIP3 H188092 3.989 11.169 14.576 0.3504 1.1241 -0.2734 +59343TIP3 H288093 4.036 11.130 14.438 -0.3672 -0.2414 -0.1460 +59344TIP3 OH288094 7.814 1.323 14.999 0.1808 -0.0125 -0.0134 +59344TIP3 H188095 7.884 1.319 15.063 0.7143 -1.1575 -0.6531 +59344TIP3 H288096 7.793 1.417 14.992 1.5577 0.3362 0.2709 +59345TIP3 OH288097 9.849 9.477 14.166 -0.5297 0.0309 0.2672 +59345TIP3 H188098 9.873 9.541 14.233 -1.9951 1.7625 -0.7627 +59345TIP3 H288099 9.894 9.507 14.087 0.0024 -1.1363 0.1040 +59346TIP3 OH288100 10.375 0.813 8.534 0.3512 0.1357 -0.3094 +59346TIP3 H188101 10.465 0.816 8.502 0.9648 -0.8937 1.1764 +59346TIP3 H288102 10.377 0.863 8.615 -0.5603 0.6092 -0.5787 +59347TIP3 OH288103 6.400 7.764 13.511 0.1644 0.6436 -0.5823 +59347TIP3 H188104 6.418 7.679 13.471 0.7453 0.3989 0.1557 +59347TIP3 H288105 6.390 7.745 13.604 -1.8147 1.1062 -0.6728 +59348TIP3 OH288106 9.191 6.930 14.386 0.0597 0.8128 0.1435 +59348TIP3 H188107 9.101 6.961 14.401 -0.3225 -0.5809 0.9605 +59348TIP3 H288108 9.223 6.907 14.473 0.4644 -0.6111 -0.3464 +59349TIP3 OH288109 3.594 9.790 14.041 -0.4308 -0.3932 -0.3454 +59349TIP3 H188110 3.508 9.818 14.071 -0.5605 1.0064 -1.8835 +59349TIP3 H288111 3.650 9.866 14.055 0.0004 -0.4778 -1.5173 +59350TIP3 OH288112 9.514 1.284 11.311 -0.5514 0.6281 0.6104 +59350TIP3 H188113 9.431 1.245 11.337 0.2683 -1.0161 0.8914 +59350TIP3 H288114 9.579 1.241 11.367 0.5210 1.7217 0.2445 +59351TIP3 OH288115 5.180 11.106 10.652 -0.3024 -0.0549 -0.1302 +59351TIP3 H188116 5.183 11.181 10.593 0.0297 -0.6262 -0.8430 +59351TIP3 H288117 5.239 11.041 10.613 0.7459 -0.0526 1.3588 +59352TIP3 OH288118 9.750 8.154 9.143 0.0259 0.1238 -0.5228 +59352TIP3 H188119 9.703 8.097 9.082 0.1361 0.2736 -0.7496 +59352TIP3 H288120 9.708 8.239 9.134 -0.0763 0.1045 -0.2524 +59353TIP3 OH288121 11.186 0.554 14.167 0.0359 0.1185 -0.1569 +59353TIP3 H188122 11.173 0.580 14.259 -1.4839 -0.7893 -0.0779 +59353TIP3 H288123 11.221 0.466 14.172 2.6933 1.0808 -0.4572 +59354TIP3 OH288124 4.635 8.837 9.155 -0.0438 -0.3417 0.3854 +59354TIP3 H188125 4.637 8.778 9.230 -0.5258 0.4648 1.0521 +59354TIP3 H288126 4.550 8.821 9.113 0.7424 -1.6985 -0.7605 +59355TIP3 OH288127 6.799 2.302 11.527 -0.3247 0.7299 0.1201 +59355TIP3 H188128 6.766 2.336 11.610 0.5649 -1.0202 1.2582 +59355TIP3 H288129 6.845 2.376 11.487 -2.9380 2.3377 -0.0871 +59356TIP3 OH288130 3.174 5.680 8.307 -0.1884 -0.0244 -0.2565 +59356TIP3 H188131 3.243 5.694 8.242 0.9664 0.8732 1.1049 +59356TIP3 H288132 3.217 5.635 8.379 -1.8999 -2.9266 -0.8670 +59357TIP3 OH288133 4.683 10.875 11.545 -0.0134 0.2755 -0.0055 +59357TIP3 H188134 4.672 10.781 11.529 0.1053 0.0211 1.3071 +59357TIP3 H288135 4.778 10.887 11.551 -0.0175 0.5298 -0.4304 +59358TIP3 OH288136 1.399 7.794 7.767 0.8521 0.0072 -0.3522 +59358TIP3 H188137 1.490 7.809 7.743 0.9622 0.5485 0.3724 +59358TIP3 H288138 1.379 7.707 7.733 1.8044 -0.3313 -0.0641 +59359TIP3 OH288139 9.776 5.903 9.908 -0.5719 -0.2838 -0.4013 +59359TIP3 H188140 9.854 5.848 9.912 0.6547 1.1947 -2.0727 +59359TIP3 H288141 9.721 5.863 9.841 0.2772 0.3986 -1.5511 +59360TIP3 OH288142 8.218 3.240 7.788 0.6954 -0.2042 0.4026 +59360TIP3 H188143 8.270 3.319 7.801 0.1431 -0.3127 4.3879 +59360TIP3 H288144 8.282 3.171 7.772 1.3436 0.5245 -0.2531 +59361TIP3 OH288145 9.720 6.206 13.440 -1.0187 0.1252 0.0841 +59361TIP3 H188146 9.672 6.229 13.360 0.1106 -0.4154 -0.7775 +59361TIP3 H288147 9.656 6.157 13.492 -0.5057 -4.1565 -2.7625 +59362TIP3 OH288148 9.610 1.183 11.941 -0.1052 0.1399 0.4627 +59362TIP3 H188149 9.700 1.150 11.936 0.0521 0.7034 -0.6340 +59362TIP3 H288150 9.606 1.252 11.876 -1.2620 0.3258 0.7098 +59363TIP3 OH288151 4.816 1.693 14.178 0.6123 0.2752 0.4083 +59363TIP3 H188152 4.869 1.657 14.106 -0.4085 -0.4986 0.0187 +59363TIP3 H288153 4.726 1.668 14.157 0.4156 -1.2871 2.6909 +59364TIP3 OH288154 3.967 10.278 11.816 0.2877 0.4889 0.4789 +59364TIP3 H188155 4.039 10.338 11.799 1.8418 -1.1767 0.9226 +59364TIP3 H288156 3.999 10.219 11.884 -1.3834 -0.5013 0.4763 +59365TIP3 OH288157 5.860 7.138 14.372 -0.1585 -0.4226 0.1545 +59365TIP3 H188158 5.817 7.185 14.444 -0.0372 -1.2558 0.7835 +59365TIP3 H288159 5.790 7.085 14.334 -0.0270 -0.6329 0.2072 +59366TIP3 OH288160 8.062 8.692 9.530 0.0697 -0.4364 -0.0349 +59366TIP3 H188161 8.156 8.673 9.518 -0.0922 -1.0960 -0.3245 +59366TIP3 H288162 8.060 8.779 9.568 0.8573 -0.9611 1.2717 +59367TIP3 OH288163 8.372 9.312 13.692 0.0476 0.3688 -0.2552 +59367TIP3 H188164 8.293 9.257 13.694 1.0018 -1.0387 1.6298 +59367TIP3 H288165 8.361 9.366 13.614 -1.5573 -1.6038 -1.4959 +59368TIP3 OH288166 8.872 6.009 11.599 0.2107 -0.6315 0.8962 +59368TIP3 H188167 8.929 5.945 11.555 0.3328 -0.7440 1.2119 +59368TIP3 H288168 8.788 5.964 11.609 0.0502 -0.4498 0.3925 +59369TIP3 OH288169 10.701 10.226 14.704 0.6748 -0.0252 0.1655 +59369TIP3 H188170 10.778 10.196 14.753 1.0034 1.6312 0.7377 +59369TIP3 H288171 10.696 10.320 14.723 -0.6314 0.1826 -1.0515 +59370TIP3 OH288172 2.490 9.791 12.066 -0.5669 -0.4081 0.3650 +59370TIP3 H188173 2.431 9.863 12.044 -0.9719 -0.6441 0.6500 +59370TIP3 H288174 2.569 9.834 12.099 0.5191 0.0017 -2.5043 +59371TIP3 OH288175 4.049 1.664 11.882 0.1750 0.3772 -0.0093 +59371TIP3 H188176 4.095 1.748 11.883 -0.1041 0.5310 -0.0701 +59371TIP3 H288177 4.114 1.602 11.847 0.7552 0.3389 1.0916 +59372TIP3 OH288178 9.690 9.224 10.925 -0.0988 0.2628 0.6322 +59372TIP3 H188179 9.667 9.140 10.885 0.4868 0.4784 -0.1902 +59372TIP3 H288180 9.648 9.289 10.867 -0.9215 0.5321 1.5082 +59373TIP3 OH288181 10.419 9.022 12.978 0.3803 -0.2319 -0.2216 +59373TIP3 H188182 10.358 8.986 12.914 1.6667 -0.3365 -1.4482 +59373TIP3 H288183 10.502 9.029 12.931 1.0448 0.9973 1.0364 +59374TIP3 OH288184 7.452 2.847 14.352 -0.1461 -0.2370 0.0103 +59374TIP3 H188185 7.358 2.859 14.367 -0.2907 0.2324 -1.1640 +59374TIP3 H288186 7.466 2.879 14.263 0.8682 -1.7189 -0.4004 +59375TIP3 OH288187 8.263 10.281 8.781 0.5406 0.2886 -0.1355 +59375TIP3 H188188 8.223 10.210 8.833 1.2001 -1.7759 -2.2578 +59375TIP3 H288189 8.188 10.329 8.746 0.0599 0.3066 0.8728 +59376TIP3 OH288190 8.535 2.140 8.487 -0.2071 0.1133 0.4499 +59376TIP3 H188191 8.513 2.058 8.442 -2.0786 -0.5235 2.3458 +59376TIP3 H288192 8.453 2.190 8.487 -0.6938 -0.4499 4.0981 +59377TIP3 OH288193 2.561 4.301 14.516 -0.3345 -0.5741 0.3762 +59377TIP3 H188194 2.591 4.216 14.549 -1.9713 -0.6705 1.7841 +59377TIP3 H288195 2.612 4.365 14.566 -0.7540 -0.7374 1.0267 +59378TIP3 OH288196 1.293 11.547 12.007 0.6056 0.9154 -0.3567 +59378TIP3 H188197 1.287 11.521 11.915 2.1055 -1.5646 0.1415 +59378TIP3 H288198 1.373 11.599 12.012 1.4724 -0.3872 -0.2187 +59379TIP3 OH288199 2.118 10.500 8.909 -0.0919 -0.1810 -0.3972 +59379TIP3 H188200 2.199 10.470 8.951 -0.6490 -1.2870 -0.0695 +59379TIP3 H288201 2.143 10.515 8.818 0.4969 -0.4352 -0.2847 +59380TIP3 OH288202 1.514 6.762 11.082 0.1909 -0.1831 0.1452 +59380TIP3 H188203 1.465 6.694 11.128 0.2159 -1.0563 -1.0695 +59380TIP3 H288204 1.487 6.754 10.991 1.8813 -0.0507 -0.3982 +59381TIP3 OH288205 6.046 3.525 10.297 -0.1377 0.3810 0.5983 +59381TIP3 H188206 5.984 3.508 10.368 0.2186 -0.7408 0.6622 +59381TIP3 H288207 5.992 3.525 10.218 -0.1073 -1.6821 0.5347 +59382TIP3 OH288208 1.601 11.486 14.436 -0.6227 0.3083 -0.3514 +59382TIP3 H188209 1.600 11.506 14.529 -0.2197 -0.7047 -0.1158 +59382TIP3 H288210 1.509 11.474 14.412 -0.6642 -0.3586 0.1299 +59383TIP3 OH288211 2.031 1.839 13.126 0.1547 -0.0835 0.5567 +59383TIP3 H188212 2.125 1.848 13.138 0.0233 1.7163 0.4969 +59383TIP3 H288213 1.997 1.824 13.214 0.4476 -0.4986 0.6067 +59384TIP3 OH288214 0.316 9.441 13.107 0.0775 -0.1506 0.2854 +59384TIP3 H188215 0.393 9.496 13.094 -0.5172 0.4108 -1.0809 +59384TIP3 H288216 0.252 9.475 13.044 -0.1295 -2.7262 -1.0201 +59385TIP3 OH288217 11.582 9.905 10.580 0.5258 -0.3027 -0.0013 +59385TIP3 H188218 11.584 10.000 10.566 1.2272 -0.2126 0.6470 +59385TIP3 H288219 11.491 9.881 10.567 0.3612 0.4453 -0.2909 +59386TIP3 OH288220 5.693 10.625 8.908 -0.8725 0.6571 0.1919 +59386TIP3 H188221 5.663 10.715 8.900 -0.6959 0.8162 1.1797 +59386TIP3 H288222 5.758 10.628 8.978 -0.9556 -0.2590 0.3156 +59387TIP3 OH288223 10.751 2.687 9.463 -0.2133 -0.4708 -0.5022 +59387TIP3 H188224 10.767 2.757 9.399 -0.2923 -0.5504 -0.6084 +59387TIP3 H288225 10.681 2.635 9.425 -1.5564 0.5480 0.5061 +59388TIP3 OH288226 10.062 11.564 11.346 0.4551 -0.1074 -0.5848 +59388TIP3 H188227 10.107 11.529 11.422 1.5268 2.7682 0.2066 +59388TIP3 H288228 9.970 11.570 11.373 0.6967 0.1670 0.1892 +59389TIP3 OH288229 1.065 8.353 11.031 -0.2096 0.0599 0.3321 +59389TIP3 H188230 1.053 8.368 11.125 0.1952 -2.4852 0.8710 +59389TIP3 H288231 1.116 8.272 11.026 1.5300 1.1853 -2.0979 +59390TIP3 OH288232 2.749 11.318 8.732 0.1500 0.1460 -0.4609 +59390TIP3 H188233 2.730 11.225 8.745 -1.4184 0.5813 0.7118 +59390TIP3 H288234 2.667 11.362 8.755 0.9689 1.8392 -0.6738 +59391TIP3 OH288235 9.609 10.996 13.366 0.5311 -0.6143 0.2186 +59391TIP3 H188236 9.588 11.088 13.386 -2.4238 -0.8531 -1.2557 +59391TIP3 H288237 9.694 11.000 13.323 -0.8320 1.9187 -2.6299 +59392TIP3 OH288238 1.522 1.460 13.717 -0.5114 -0.0898 -0.5316 +59392TIP3 H188239 1.531 1.449 13.811 -1.6411 -1.3804 -0.5479 +59392TIP3 H288240 1.600 1.510 13.691 -0.8240 1.4290 1.2466 +59393TIP3 OH288241 4.121 5.902 11.273 -0.2424 -0.8535 0.2720 +59393TIP3 H188242 4.153 5.967 11.336 0.4219 -1.2365 0.3320 +59393TIP3 H288243 4.193 5.890 11.212 -0.1388 -1.9707 0.5984 +59394TIP3 OH288244 5.721 1.888 8.246 0.1044 -0.3167 -0.3406 +59394TIP3 H188245 5.762 1.951 8.304 -1.4017 0.1382 0.2673 +59394TIP3 H288246 5.627 1.900 8.259 -0.2459 -1.3731 -1.6224 +59395TIP3 OH288247 7.386 9.077 13.982 0.9034 0.3094 -0.2856 +59395TIP3 H188248 7.477 9.048 13.989 0.2961 -1.6865 -0.0239 +59395TIP3 H288249 7.349 9.023 13.912 -0.2693 0.5277 0.1421 +59396TIP3 OH288250 1.008 2.017 14.553 -0.3788 -0.6016 -0.4198 +59396TIP3 H188251 0.924 2.001 14.597 0.0766 -0.3325 0.5825 +59396TIP3 H288252 1.005 2.109 14.529 0.4729 -0.0011 1.5658 +59397TIP3 OH288253 11.346 8.827 12.337 0.8816 0.0291 0.3190 +59397TIP3 H188254 11.270 8.784 12.297 0.3702 0.7724 0.4629 +59397TIP3 H288255 11.378 8.887 12.270 1.2742 -0.2020 0.2997 +59398TIP3 OH288256 5.101 10.121 10.557 -0.1368 0.3457 0.4816 +59398TIP3 H188257 5.072 10.106 10.467 1.6699 1.8284 -0.3957 +59398TIP3 H288258 5.050 10.196 10.587 1.0703 1.5117 -0.2697 +59399TIP3 OH288259 0.917 9.072 14.869 -0.4514 -0.9450 -0.0417 +59399TIP3 H188260 0.889 8.992 14.825 -1.2755 0.5647 -2.4624 +59399TIP3 H288261 0.837 9.123 14.879 0.3816 0.5487 -0.6918 +59400TIP3 OH288262 10.998 8.714 14.896 0.0296 -0.5986 0.0771 +59400TIP3 H188263 10.954 8.749 14.974 -2.1149 0.3758 -1.4603 +59400TIP3 H288264 11.091 8.711 14.921 -0.3087 1.5342 2.0080 +59401TIP3 OH288265 5.869 4.708 13.102 0.0637 -0.2095 0.9920 +59401TIP3 H188266 5.796 4.769 13.095 0.0628 -0.2878 0.1438 +59401TIP3 H288267 5.841 4.632 13.050 1.2521 0.2820 -0.4572 +59402TIP3 OH288268 6.402 10.208 12.646 0.4140 -0.4962 0.1538 +59402TIP3 H188269 6.310 10.196 12.623 1.2761 -1.9420 -3.1141 +59402TIP3 H288270 6.426 10.127 12.692 -0.0032 0.0877 1.4500 +59403TIP3 OH288271 7.693 8.201 12.801 0.5181 -0.5175 0.6383 +59403TIP3 H188272 7.625 8.137 12.821 -2.0125 1.3712 -1.1715 +59403TIP3 H288273 7.680 8.271 12.864 0.6226 -0.0473 0.1483 +59404TIP3 OH288274 11.083 10.955 13.495 0.7946 -0.1429 -0.0598 +59404TIP3 H188275 11.008 10.911 13.456 0.2826 1.5974 -1.1443 +59404TIP3 H288276 11.109 11.021 13.431 2.0809 0.5344 1.0955 +59405TIP3 OH288277 0.570 7.546 13.452 -0.5261 -0.3817 -0.8825 +59405TIP3 H188278 0.493 7.560 13.396 0.5389 1.0257 -2.1073 +59405TIP3 H288279 0.581 7.630 13.498 0.1427 -0.6460 -0.5534 +59406TIP3 OH288280 10.227 2.988 11.811 1.1600 -0.2457 -0.3088 +59406TIP3 H188281 10.136 2.992 11.840 1.6947 0.1674 1.4397 +59406TIP3 H288282 10.247 3.078 11.782 1.2000 -0.1873 -0.0967 +59407TIP3 OH288283 3.535 1.810 7.448 0.2153 0.4117 0.5524 +59407TIP3 H188284 3.452 1.829 7.403 -0.2780 0.0690 1.2890 +59407TIP3 H288285 3.543 1.715 7.443 1.4843 0.5519 -1.0652 +59408TIP3 OH288286 8.063 4.287 8.452 0.0535 0.1648 -0.0837 +59408TIP3 H188287 7.974 4.253 8.459 0.4515 -1.6613 -2.3789 +59408TIP3 H288288 8.119 4.209 8.459 1.5797 1.3759 2.2082 +59409TIP3 OH288289 8.398 6.914 11.289 0.5902 -0.0618 -0.1279 +59409TIP3 H188290 8.327 6.901 11.227 0.0971 -0.0621 0.4354 +59409TIP3 H288291 8.359 6.900 11.375 1.3078 -0.2343 0.1810 +59410TIP3 OH288292 0.417 1.394 15.170 0.7474 -0.1500 0.4647 +59410TIP3 H188293 0.447 1.304 15.186 0.4375 -0.6587 -1.5615 +59410TIP3 H288294 0.323 1.385 15.155 0.8649 0.3916 -0.6080 +59411TIP3 OH288295 11.030 11.208 10.138 0.1975 0.1014 -0.0194 +59411TIP3 H188296 10.997 11.271 10.074 -1.4164 -0.2233 0.4612 +59411TIP3 H288297 11.046 11.260 10.217 -0.9890 -0.0508 0.3308 +59412TIP3 OH288298 7.958 9.570 13.402 -0.0835 0.3409 -0.1528 +59412TIP3 H188299 7.902 9.588 13.478 -0.5696 0.5967 -0.5614 +59412TIP3 H288300 7.955 9.474 13.393 0.0830 0.3004 0.2314 +59413TIP3 OH288301 4.477 11.406 13.323 0.5814 -0.2622 0.0687 +59413TIP3 H188302 4.442 11.359 13.399 0.7517 1.2645 1.1335 +59413TIP3 H288303 4.401 11.420 13.267 0.6274 -2.2618 -0.5483 +59414TIP3 OH288304 1.740 3.432 10.177 -0.3982 -0.5208 0.8103 +59414TIP3 H188305 1.653 3.429 10.138 -0.9234 -0.9383 1.9734 +59414TIP3 H288306 1.755 3.525 10.196 -0.4977 -0.4227 0.4049 +59415TIP3 OH288307 6.156 2.933 14.037 0.1993 0.4411 0.7323 +59415TIP3 H188308 6.151 2.989 13.960 -2.8885 0.1762 0.6301 +59415TIP3 H288309 6.179 2.847 14.002 1.1013 0.7977 0.4190 +59416TIP3 OH288310 4.629 2.871 8.234 -0.6909 0.0259 0.3485 +59416TIP3 H188311 4.556 2.825 8.276 -0.5478 1.4002 2.2456 +59416TIP3 H288312 4.611 2.964 8.249 0.5529 0.4625 -0.7125 +59417TIP3 OH288313 3.008 3.277 13.409 -0.6449 0.6983 0.2526 +59417TIP3 H188314 2.914 3.258 13.408 -0.6299 0.6183 -0.9304 +59417TIP3 H288315 3.041 3.236 13.329 0.1995 1.7438 0.0518 +59418TIP3 OH288316 11.155 4.847 9.169 -0.1875 0.0215 0.2358 +59418TIP3 H188317 11.077 4.891 9.203 0.8597 1.1768 1.2719 +59418TIP3 H288318 11.177 4.896 9.090 -0.4663 -0.2564 -0.0143 +59419TIP3 OH288319 8.039 10.562 12.944 -0.6869 -0.2962 -0.3291 +59419TIP3 H188320 7.947 10.587 12.949 -0.6224 -0.2033 0.7744 +59419TIP3 H288321 8.052 10.531 12.854 -2.2540 -2.1123 0.0191 +59420TIP3 OH288322 7.038 5.970 9.570 -0.4133 0.7595 -0.2998 +59420TIP3 H188323 7.107 5.922 9.616 0.4509 -0.1506 -2.3861 +59420TIP3 H288324 6.984 5.902 9.530 -2.4370 1.4733 1.0867 +59421TIP3 OH288325 3.761 0.794 12.296 -0.4659 -0.4193 0.0090 +59421TIP3 H188326 3.780 0.768 12.386 -1.5643 1.4900 0.8348 +59421TIP3 H288327 3.673 0.759 12.280 -0.9550 0.6426 0.2881 +59422TIP3 OH288328 2.396 3.993 13.395 0.1138 0.1282 -0.2437 +59422TIP3 H188329 2.340 3.941 13.453 -1.3467 -1.7723 -3.1230 +59422TIP3 H288330 2.481 3.950 13.399 -0.7606 -1.9147 -1.6431 +59423TIP3 OH288331 6.104 1.599 8.263 0.1671 -0.3787 0.1376 +59423TIP3 H188332 6.170 1.656 8.303 -0.0000 -0.6496 0.8194 +59423TIP3 H288333 6.067 1.550 8.337 0.3562 -1.4191 -0.4429 +59424TIP3 OH288334 2.859 2.301 7.996 -0.4714 0.1094 -0.2078 +59424TIP3 H188335 2.941 2.349 7.985 -0.4483 0.4764 1.3557 +59424TIP3 H288336 2.859 2.236 7.926 0.5548 0.9327 -0.9897 +59425TIP3 OH288337 7.629 2.494 9.485 0.1215 -0.5627 -0.4834 +59425TIP3 H188338 7.608 2.419 9.540 0.8355 -0.3398 0.1105 +59425TIP3 H288339 7.594 2.472 9.399 -1.2333 -0.8044 0.1160 +59426TIP3 OH288340 2.279 1.878 8.009 -0.2125 0.1479 -0.0102 +59426TIP3 H188341 2.307 1.861 7.919 0.5781 2.0689 -0.1660 +59426TIP3 H288342 2.316 1.806 8.060 0.8197 -0.0189 -0.9702 +59427TIP3 OH288343 4.049 4.348 14.139 -0.2639 -0.1138 0.4063 +59427TIP3 H188344 4.086 4.349 14.051 0.5332 0.0217 0.7315 +59427TIP3 H288345 3.990 4.423 14.141 0.2050 0.2725 0.1780 +59428TIP3 OH288346 0.805 9.055 13.659 -0.0414 -0.2570 0.0910 +59428TIP3 H188347 0.737 9.055 13.726 0.0952 -0.9357 0.2303 +59428TIP3 H288348 0.857 8.977 13.676 -1.3608 -1.7199 -2.1732 +59429TIP3 OH288349 3.335 2.171 9.101 -0.5413 -0.1883 0.2734 +59429TIP3 H188350 3.327 2.131 9.014 0.7109 -0.9307 0.4818 +59429TIP3 H288351 3.275 2.122 9.156 -4.2196 2.5677 -0.8338 +59430TIP3 OH288352 -0.007 8.221 12.334 -0.4887 -0.1514 -0.2117 +59430TIP3 H188353 0.013 8.200 12.425 -1.8919 -0.0553 0.1413 +59430TIP3 H288354 0.026 8.311 12.322 1.9413 -1.0223 -0.5667 +59431TIP3 OH288355 7.380 2.565 13.486 0.5903 -0.2406 0.1240 +59431TIP3 H188356 7.445 2.498 13.509 0.0266 -1.0373 -0.5339 +59431TIP3 H288357 7.309 2.516 13.445 -0.4615 0.6165 0.8831 +59432TIP3 OH288358 4.840 4.284 10.357 0.5871 0.4045 0.2925 +59432TIP3 H188359 4.747 4.286 10.334 0.2753 2.1059 1.5090 +59432TIP3 H288360 4.845 4.218 10.426 0.1611 0.7226 0.6360 +59433TIP3 OH288361 10.916 6.054 10.088 -0.2989 0.3428 -0.4854 +59433TIP3 H188362 10.962 6.047 10.004 -0.1177 -2.9598 -0.2396 +59433TIP3 H288363 10.829 6.018 10.070 -0.2618 -0.3935 0.7023 +59434TIP3 OH288364 2.195 6.778 12.877 -0.6498 0.0662 0.2683 +59434TIP3 H188365 2.217 6.787 12.784 1.1171 -2.5107 0.3241 +59434TIP3 H288366 2.160 6.863 12.902 -2.5348 0.4375 -3.0718 +59435TIP3 OH288367 10.806 4.541 11.206 -0.3261 0.0041 0.8352 +59435TIP3 H188368 10.806 4.610 11.273 0.7836 -0.8641 1.7740 +59435TIP3 H288369 10.893 4.502 11.213 0.5311 1.0446 -2.3756 +59436TIP3 OH288370 6.404 9.366 12.631 0.1809 0.0054 -0.0229 +59436TIP3 H188371 6.492 9.401 12.647 -0.3377 1.1152 0.5259 +59436TIP3 H288372 6.364 9.364 12.718 -0.2752 -0.6766 -0.2464 +59437TIP3 OH288373 9.076 11.302 8.376 0.0312 -0.6971 -0.0892 +59437TIP3 H188374 9.069 11.268 8.287 -0.1889 -1.1513 0.0964 +59437TIP3 H288375 9.119 11.232 8.426 -0.3788 -0.6909 0.2842 +59438TIP3 OH288376 0.891 10.300 12.127 0.4039 -0.1164 0.2930 +59438TIP3 H188377 0.948 10.340 12.192 0.5680 0.6252 -0.2801 +59438TIP3 H288378 0.946 10.236 12.082 0.6801 0.3018 0.0196 +59439TIP3 OH288379 2.022 1.809 13.433 0.1077 -0.0905 -0.3344 +59439TIP3 H188380 2.035 1.775 13.522 -1.7209 -0.2550 -0.1011 +59439TIP3 H288381 2.107 1.795 13.390 0.2637 -2.4186 0.5859 +59440TIP3 OH288382 2.051 5.499 9.974 0.2431 0.0105 0.2055 +59440TIP3 H188383 2.001 5.454 9.905 0.1350 0.9635 -0.3555 +59440TIP3 H288384 2.006 5.476 10.055 0.8569 -1.8093 0.0748 +59441TIP3 OH288385 7.694 11.133 14.525 -0.2333 -0.2950 -0.8628 +59441TIP3 H188386 7.697 11.060 14.587 1.2058 0.5943 0.2017 +59441TIP3 H288387 7.605 11.131 14.490 -1.4068 -0.3921 1.8428 +59442TIP3 OH288388 2.060 1.271 13.243 -0.6086 0.0842 -0.2841 +59442TIP3 H188389 2.026 1.232 13.164 -1.0142 0.2130 -0.1732 +59442TIP3 H288390 2.128 1.210 13.273 -1.6487 -0.8669 0.2322 +59443TIP3 OH288391 0.194 3.035 14.500 0.9445 0.0987 0.2773 +59443TIP3 H188392 0.244 3.106 14.541 0.5447 0.9764 -0.7091 +59443TIP3 H288393 0.237 3.022 14.415 0.0053 0.3038 -0.2419 +59444TIP3 OH288394 7.514 8.451 9.872 0.7453 0.0403 0.3622 +59444TIP3 H188395 7.525 8.378 9.811 -1.3575 -0.1196 0.0996 +59444TIP3 H288396 7.603 8.476 9.896 1.5322 -2.3617 0.1717 +59445TIP3 OH288397 11.266 2.685 12.071 0.2030 -0.5383 -0.1758 +59445TIP3 H188398 11.265 2.780 12.057 -3.1810 0.0443 2.5590 +59445TIP3 H288399 11.345 2.669 12.121 0.9253 0.7775 -0.8404 +59446TIP3 OH288400 5.780 11.571 7.856 0.0658 -0.5851 0.5148 +59446TIP3 H188401 5.845 11.608 7.796 -0.1985 -0.8325 0.0686 +59446TIP3 H288402 5.810 11.481 7.872 -0.2936 -0.7771 0.1183 +59447TIP3 OH288403 0.322 8.273 11.472 -0.0348 0.3313 -0.4451 +59447TIP3 H188404 0.324 8.276 11.376 1.9782 -1.1943 -0.5227 +59447TIP3 H288405 0.253 8.210 11.493 -2.2428 2.5175 -0.7326 +59448TIP3 OH288406 1.412 5.424 14.691 0.0037 -0.1840 -0.6209 +59448TIP3 H188407 1.412 5.456 14.781 -0.0280 -0.2356 -0.6028 +59448TIP3 H288408 1.504 5.404 14.673 0.0060 -0.2013 -0.5903 +59449TIP3 OH288409 4.858 2.649 12.400 0.0563 -0.0014 -0.8689 +59449TIP3 H188410 4.908 2.662 12.320 1.0187 3.8223 0.1453 +59449TIP3 H288411 4.924 2.639 12.469 -0.7032 -0.0304 -0.1231 +59450TIP3 OH288412 2.075 10.417 14.447 -0.0715 -0.4193 0.5732 +59450TIP3 H188413 1.998 10.458 14.485 -0.6645 -0.2754 -0.7273 +59450TIP3 H288414 2.061 10.422 14.352 1.7701 0.0721 0.2738 +59451TIP3 OH288415 8.887 5.315 12.443 -0.3947 -0.0462 0.1805 +59451TIP3 H188416 8.863 5.407 12.442 -1.2643 -0.2649 -0.3161 +59451TIP3 H288417 8.983 5.315 12.440 -0.3979 0.8334 -0.6375 +59452TIP3 OH288418 2.993 10.465 14.914 0.1351 -0.1281 -0.3447 +59452TIP3 H188419 2.973 10.524 14.987 0.8026 0.0192 -0.2785 +59452TIP3 H288420 3.088 10.465 14.908 0.0642 2.2282 -3.1586 +59453TIP3 OH288421 11.349 7.892 13.944 -0.0294 -0.3720 0.4292 +59453TIP3 H188422 11.309 7.948 14.010 -1.3393 -0.7920 0.0083 +59453TIP3 H288423 11.295 7.813 13.943 0.5473 -0.7660 -0.4663 +59454TIP3 OH288424 6.196 0.372 14.603 0.0620 -0.0758 -0.1747 +59454TIP3 H188425 6.274 0.394 14.552 -0.5732 -0.3634 -1.3146 +59454TIP3 H288426 6.229 0.328 14.680 1.0536 0.2084 -0.4289 +59455TIP3 OH288427 8.094 3.903 10.929 0.1797 -0.7005 0.2580 +59455TIP3 H188428 8.073 3.966 10.998 0.3283 -0.4050 0.0401 +59455TIP3 H288429 8.177 3.864 10.956 0.9660 0.4312 -0.4296 +59456TIP3 OH288430 10.076 2.839 13.286 -0.2104 0.2050 0.4248 +59456TIP3 H188431 10.015 2.783 13.333 -0.6103 0.7283 0.5447 +59456TIP3 H288432 10.020 2.895 13.232 0.1540 0.7409 0.5897 +59457TIP3 OH288433 1.562 7.378 12.600 -0.0798 0.4242 0.0634 +59457TIP3 H188434 1.640 7.408 12.647 0.3893 -2.4852 1.3769 +59457TIP3 H288435 1.524 7.311 12.658 -2.1641 0.0152 -1.6603 +59458TIP3 OH288436 5.614 6.787 14.081 0.1945 -0.9469 -0.5806 +59458TIP3 H188437 5.588 6.696 14.067 1.7473 -1.3726 -0.8652 +59458TIP3 H288438 5.666 6.809 14.004 0.1089 0.0875 -0.3536 +59459TIP3 OH288439 6.835 10.495 10.566 0.0732 -0.2217 0.0526 +59459TIP3 H188440 6.881 10.569 10.528 1.7155 0.3041 2.7985 +59459TIP3 H288441 6.776 10.534 10.631 -1.4562 -1.1589 -0.7158 +59460TIP3 OH288442 7.055 10.397 9.195 -0.1283 0.2631 -0.0331 +59460TIP3 H188443 7.140 10.433 9.170 -0.7526 1.3936 -0.6241 +59460TIP3 H288444 7.002 10.404 9.116 -0.9514 0.1531 0.4961 +59461TIP3 OH288445 3.166 2.320 8.359 0.3426 0.2816 0.3522 +59461TIP3 H188446 3.079 2.339 8.325 -0.2882 -1.5229 0.8183 +59461TIP3 H288447 3.218 2.299 8.282 -0.0491 -0.0849 0.1829 +59462TIP3 OH288448 0.280 2.300 10.540 -0.5000 -0.5802 -0.3047 +59462TIP3 H188449 0.298 2.329 10.451 -1.3890 0.1374 -0.2607 +59462TIP3 H288450 0.329 2.218 10.549 0.3892 -0.1493 -1.1116 +59463TIP3 OH288451 0.343 0.805 12.464 -0.6344 -0.3176 -0.0777 +59463TIP3 H188452 0.341 0.819 12.559 0.4584 0.0995 -0.0956 +59463TIP3 H288453 0.342 0.710 12.453 -0.0953 -0.3791 0.3834 +59464TIP3 OH288454 4.714 4.576 11.529 -0.5449 -0.4146 0.3180 +59464TIP3 H188455 4.805 4.601 11.511 -0.3416 -1.4007 -0.1375 +59464TIP3 H288456 4.665 4.657 11.520 0.3481 0.2346 1.0614 +59465TIP3 OH288457 5.671 5.117 15.540 0.1959 -0.2400 0.4901 +59465TIP3 H188458 5.765 5.125 15.530 0.1517 0.9301 0.8325 +59465TIP3 H288459 5.642 5.204 15.569 -1.0875 -0.3526 -0.3726 +59466TIP3 OH288460 2.226 1.668 12.195 -0.1483 -0.1747 0.1246 +59466TIP3 H188461 2.192 1.653 12.283 1.4638 0.0077 0.8125 +59466TIP3 H288462 2.309 1.714 12.209 -0.1586 0.4090 -1.5170 +59467TIP3 OH288463 0.252 1.133 13.756 -0.1362 0.6297 -0.0098 +59467TIP3 H188464 0.282 1.126 13.846 -0.7310 0.9341 0.2136 +59467TIP3 H288465 0.309 1.200 13.717 0.7390 -0.1634 -0.1326 +59468TIP3 OH288466 11.434 4.970 13.559 -0.0483 -0.1391 -0.1932 +59468TIP3 H188467 11.351 4.924 13.548 -1.0884 1.5950 0.1406 +59468TIP3 H288468 11.463 4.989 13.470 -0.8295 0.6222 -0.3021 +59469TIP3 OH288469 2.428 2.086 8.215 0.1123 -0.2045 0.3820 +59469TIP3 H188470 2.401 2.171 8.248 0.9812 0.0312 0.4934 +59469TIP3 H288471 2.350 2.052 8.171 -0.4568 0.3283 0.9624 +59470TIP3 OH288472 10.836 10.533 10.751 0.5226 0.1641 -0.4878 +59470TIP3 H188473 10.770 10.496 10.809 0.4821 0.8369 -0.0895 +59470TIP3 H288474 10.896 10.460 10.733 0.0657 -0.2650 -0.2830 +59471TIP3 OH288475 6.873 11.481 12.046 -0.8003 0.2344 0.4186 +59471TIP3 H188476 6.963 11.497 12.019 -0.7005 -0.7462 0.1522 +59471TIP3 H288477 6.880 11.454 12.138 -0.7627 -0.3713 0.2434 +59472TIP3 OH288478 8.258 3.995 13.190 -0.1745 -0.2489 -0.0281 +59472TIP3 H188479 8.305 3.940 13.127 -0.9639 1.0821 -1.8672 +59472TIP3 H288480 8.166 3.973 13.177 -0.3979 0.5145 0.2023 +59473TIP3 OH288481 7.169 4.386 8.662 -0.6074 0.6100 0.3457 +59473TIP3 H188482 7.203 4.330 8.592 0.3308 1.8058 -0.2077 +59473TIP3 H288483 7.222 4.363 8.739 -1.3557 -0.4104 0.5746 +59474TIP3 OH288484 9.778 4.233 8.926 0.3376 -0.2634 0.9015 +59474TIP3 H188485 9.808 4.293 8.858 1.4217 -0.5164 1.1344 +59474TIP3 H288486 9.858 4.194 8.962 -0.2623 -0.8546 1.6657 +59475TIP3 OH288487 10.922 10.540 11.777 -0.0802 0.0665 0.1221 +59475TIP3 H188488 10.989 10.597 11.739 -1.2234 0.9291 -0.6744 +59475TIP3 H288489 10.945 10.534 11.869 1.0078 0.4787 -0.1116 +59476TIP3 OH288490 6.002 8.026 12.906 -0.6413 -0.3434 -0.5904 +59476TIP3 H188491 5.994 8.120 12.923 1.5276 -0.5145 2.0523 +59476TIP3 H288492 6.072 8.018 12.842 -0.6325 -0.1793 -0.6001 +59477TIP3 OH288493 0.538 7.904 13.977 -0.3392 -0.1100 -0.7085 +59477TIP3 H188494 0.538 7.809 13.966 3.0447 -0.1963 -0.9567 +59477TIP3 H288495 0.540 7.939 13.888 -3.5675 0.4081 -0.7164 +59478TIP3 OH288496 3.055 3.341 7.823 0.8214 0.0971 -0.0596 +59478TIP3 H188497 3.136 3.290 7.827 0.7871 0.1046 1.5086 +59478TIP3 H288498 2.985 3.276 7.821 0.8268 0.0875 0.0677 +59479TIP3 OH288499 10.120 6.930 9.731 -0.0386 0.3192 0.3896 +59479TIP3 H188500 10.061 6.931 9.657 0.5463 0.3514 -0.0857 +59479TIP3 H288501 10.107 7.014 9.774 0.7935 0.9987 -0.6363 +59480TIP3 OH288502 8.869 3.100 13.290 0.1763 0.3744 0.0731 +59480TIP3 H188503 8.937 3.040 13.260 -0.4574 -0.3983 0.1452 +59480TIP3 H288504 8.898 3.130 13.376 -0.8031 -2.0414 1.3355 +59481TIP3 OH288505 9.881 6.227 9.832 -0.2641 -0.1811 -0.3360 +59481TIP3 H188506 9.971 6.214 9.861 1.7956 0.2881 -5.4527 +59481TIP3 H288507 9.846 6.138 9.819 -0.8876 -0.3725 2.1279 +59482TIP3 OH288508 8.326 5.660 12.133 -0.3914 0.3499 0.0479 +59482TIP3 H188509 8.263 5.730 12.151 -0.2285 0.7783 -0.9707 +59482TIP3 H288510 8.272 5.587 12.103 -0.6143 -0.1796 1.6619 +59483TIP3 OH288511 2.477 1.796 8.894 0.6818 -0.5287 0.6758 +59483TIP3 H188512 2.405 1.733 8.883 0.2339 0.0829 0.0129 +59483TIP3 H288513 2.488 1.803 8.989 -0.8827 0.1959 0.8330 +59484TIP3 OH288514 7.601 3.672 11.084 -0.5433 0.8728 -0.0562 +59484TIP3 H188515 7.668 3.736 11.109 0.9622 -0.9613 0.8897 +59484TIP3 H288516 7.519 3.712 11.111 0.3692 2.2777 0.8061 +59485TIP3 OH288517 2.695 4.534 10.837 0.5044 0.1506 -0.8396 +59485TIP3 H188518 2.704 4.550 10.743 -2.6475 3.0167 -0.8769 +59485TIP3 H288519 2.709 4.620 10.877 -2.0747 -0.1122 0.8533 +59486TIP3 OH288520 4.049 6.344 8.158 -0.0142 -0.1338 -0.1536 +59486TIP3 H188521 4.104 6.421 8.175 -1.1662 0.9889 -1.2815 +59486TIP3 H288522 4.041 6.341 8.062 -0.5796 -1.2481 -0.0923 +59487TIP3 OH288523 2.577 5.525 10.132 -0.2295 -0.1026 -0.0211 +59487TIP3 H188524 2.608 5.477 10.209 -0.4343 -0.4946 -0.1845 +59487TIP3 H288525 2.511 5.585 10.166 -1.2427 -1.1612 -0.0736 +59488TIP3 OH288526 4.247 4.366 11.227 0.1379 -0.7842 -0.0503 +59488TIP3 H188527 4.173 4.386 11.285 -0.9317 -3.4996 -0.3337 +59488TIP3 H288528 4.323 4.402 11.273 -1.0532 -0.0001 1.4240 +59489TIP3 OH288529 1.053 11.242 8.363 -0.4907 -0.1498 -0.2666 +59489TIP3 H188530 1.013 11.156 8.350 0.7518 -0.4041 -3.0515 +59489TIP3 H288531 1.138 11.237 8.319 0.6129 1.8463 1.4073 +59490TIP3 OH288532 2.105 11.282 13.818 -0.5096 0.0800 -0.4132 +59490TIP3 H188533 2.146 11.295 13.732 -0.6481 0.9132 -0.3591 +59490TIP3 H288534 2.127 11.361 13.867 0.1508 -0.6902 0.5647 +59491TIP3 OH288535 10.802 10.763 8.361 0.1586 -0.0660 0.4517 +59491TIP3 H188536 10.814 10.785 8.269 0.1327 -0.0557 0.4513 +59491TIP3 H288537 10.890 10.758 8.397 0.3315 -2.3621 -0.1007 +59492TIP3 OH288538 7.385 6.145 14.117 -0.2871 0.2409 -0.0349 +59492TIP3 H188539 7.353 6.141 14.027 0.1733 -0.5033 -0.1668 +59492TIP3 H288540 7.413 6.056 14.137 -0.2693 0.4301 0.8028 +59493TIP3 OH288541 0.473 1.300 8.173 -0.0824 -0.0151 -0.3107 +59493TIP3 H188542 0.404 1.262 8.228 0.7088 -0.7143 0.2368 +59493TIP3 H288543 0.426 1.355 8.110 -1.0961 -0.0569 0.3751 +59494TIP3 OH288544 8.725 5.532 14.614 -0.3282 -0.0038 0.2762 +59494TIP3 H188545 8.757 5.492 14.695 -0.7877 0.9513 0.9616 +59494TIP3 H288546 8.746 5.625 14.624 -2.0751 0.4366 0.1571 +59495TIP3 OH288547 7.712 0.135 11.654 0.4958 -0.4996 0.0350 +59495TIP3 H188548 7.753 0.219 11.676 2.2822 -1.1848 -0.5058 +59495TIP3 H288549 7.669 0.151 11.570 -1.1423 0.4501 0.9891 +59496TIP3 OH288550 6.602 5.437 15.754 -0.1952 0.2755 0.0017 +59496TIP3 H188551 6.536 5.506 15.764 0.1495 0.7634 -0.9864 +59496TIP3 H288552 6.565 5.377 15.690 -0.2885 -0.2251 0.5140 +59497TIP3 OH288553 4.854 3.081 11.752 0.6988 -0.2229 0.4473 +59497TIP3 H188554 4.879 3.022 11.681 -0.1597 -0.0334 -0.0250 +59497TIP3 H288555 4.885 3.038 11.832 -0.3586 -1.5575 0.1632 +59498TIP3 OH288556 7.771 7.629 11.971 0.8596 0.0853 -0.0251 +59498TIP3 H188557 7.863 7.640 11.946 0.7626 1.3751 0.1306 +59498TIP3 H288558 7.746 7.546 11.931 2.1734 -0.4519 0.1906 +59499TIP3 OH288559 3.514 7.684 13.560 -0.4421 0.0468 -0.0911 +59499TIP3 H188560 3.519 7.752 13.627 -0.0371 -0.7804 0.7451 +59499TIP3 H288561 3.560 7.721 13.484 -0.8803 0.9831 0.0968 +59500TIP3 OH288562 7.205 9.157 12.242 -0.2754 0.2488 0.0084 +59500TIP3 H188563 7.177 9.243 12.212 -1.2668 -0.1654 -0.2904 +59500TIP3 H288564 7.131 9.099 12.222 -0.1724 -0.4127 1.4220 +59501TIP3 OH288565 8.849 1.243 13.999 0.3130 0.2717 -0.2213 +59501TIP3 H188566 8.910 1.180 14.037 -0.3547 1.1221 2.4604 +59501TIP3 H288567 8.772 1.239 14.056 -0.0251 2.9945 -0.3662 +59502TIP3 OH288568 7.018 0.742 14.676 -0.8633 0.1487 -0.1665 +59502TIP3 H188569 7.067 0.761 14.756 1.1084 -0.1948 -1.2306 +59502TIP3 H288570 6.994 0.829 14.642 -1.0855 0.3172 0.4016 +59503TIP3 OH288571 8.001 8.999 8.330 -0.4965 -0.2714 -0.7215 +59503TIP3 H188572 8.049 8.937 8.275 0.0789 1.9743 -2.9747 +59503TIP3 H288573 7.909 8.983 8.309 -0.2638 1.1524 -3.2498 +59504TIP3 OH288574 0.162 2.552 10.994 -0.2773 -0.6138 -0.0971 +59504TIP3 H188575 0.141 2.537 10.902 0.0489 1.2822 -0.5004 +59504TIP3 H288576 0.234 2.491 11.012 0.5922 -0.0346 -1.4813 +59505TIP3 OH288577 2.146 1.980 12.528 -0.3960 -0.5653 0.1973 +59505TIP3 H188578 2.091 2.044 12.483 0.1152 -0.1476 0.1612 +59505TIP3 H288579 2.103 1.966 12.612 0.1385 0.7552 0.7114 +59506TIP3 OH288580 4.005 9.453 9.691 0.2959 -0.1499 0.0463 +59506TIP3 H188581 4.088 9.430 9.650 0.0905 -0.4587 -0.2026 +59506TIP3 H288582 4.030 9.505 9.768 0.7395 -0.5559 0.1877 +59507TIP3 OH288583 11.349 2.224 12.481 0.6522 -0.3387 0.2072 +59507TIP3 H188584 11.441 2.246 12.466 0.4077 0.5510 -0.0366 +59507TIP3 H288585 11.316 2.295 12.536 0.1951 -0.8358 0.5839 +59508TIP3 OH288586 3.831 1.570 10.544 0.3133 -0.4128 0.0670 +59508TIP3 H188587 3.740 1.555 10.568 0.3577 -1.4029 -0.3541 +59508TIP3 H288588 3.828 1.600 10.453 0.3548 0.3309 0.3086 +59509TIP3 OH288589 5.160 10.924 12.808 0.1179 0.0463 -0.1340 +59509TIP3 H188590 5.197 10.986 12.870 -0.6936 0.0525 0.3554 +59509TIP3 H288591 5.215 10.845 12.818 2.3504 1.2234 -2.0959 +59510TIP3 OH288592 3.617 7.053 9.411 0.2516 0.6550 -0.0360 +59510TIP3 H188593 3.601 6.990 9.341 0.6661 0.2125 0.2586 +59510TIP3 H288594 3.705 7.087 9.393 1.0540 -0.6652 1.1532 +59511TIP3 OH288595 10.782 3.250 14.673 0.1622 0.7134 -0.0247 +59511TIP3 H188596 10.742 3.175 14.718 -0.3204 0.4025 -0.9307 +59511TIP3 H288597 10.719 3.272 14.604 1.6456 0.0523 -1.6638 +59512TIP3 OH288598 4.191 2.814 10.124 0.2439 -0.2508 -0.0674 +59512TIP3 H188599 4.149 2.895 10.152 0.5640 -0.7264 1.9537 +59512TIP3 H288600 4.249 2.840 10.052 -1.8257 0.7769 -1.4842 +59513TIP3 OH288601 1.473 1.402 11.881 -0.2381 -0.1619 0.4472 +59513TIP3 H188602 1.492 1.311 11.905 -1.8727 -0.5353 0.4532 +59513TIP3 H288603 1.544 1.426 11.821 -0.0492 -1.6085 0.0430 +59514TIP3 OH288604 10.166 3.264 11.744 -0.5168 0.7563 -0.1042 +59514TIP3 H188605 10.074 3.236 11.738 0.0856 -1.7119 1.0899 +59514TIP3 H288606 10.165 3.333 11.810 -1.5607 1.1589 -0.5025 +59515TIP3 OH288607 5.247 4.171 7.874 -0.0077 -0.1671 -0.2458 +59515TIP3 H188608 5.178 4.107 7.857 0.8899 -1.2628 0.0989 +59515TIP3 H288609 5.259 4.168 7.969 0.6097 -0.0999 -0.3182 +59516TIP3 OH288610 9.125 6.933 11.372 -0.1957 -0.7774 0.1474 +59516TIP3 H188611 9.145 6.992 11.299 -1.0110 -0.1355 0.4276 +59516TIP3 H288612 9.070 6.985 11.430 0.6151 -1.1956 1.3415 +59517TIP3 OH288613 3.508 6.530 11.381 0.3574 -0.2828 -0.3134 +59517TIP3 H188614 3.445 6.467 11.348 1.0682 -1.9701 1.3377 +59517TIP3 H288615 3.455 6.597 11.424 -0.3692 -0.5866 -0.7261 +59518TIP3 OH288616 1.514 1.039 12.579 0.5999 -0.1825 0.0230 +59518TIP3 H188617 1.466 1.122 12.584 2.5575 1.0084 0.1641 +59518TIP3 H288618 1.450 0.976 12.546 -1.7972 0.6551 2.7336 +59519TIP3 OH288619 7.078 3.178 12.891 -0.1507 0.0790 -0.4370 +59519TIP3 H188620 7.019 3.103 12.898 -2.3389 1.7840 0.4922 +59519TIP3 H288621 7.022 3.251 12.866 1.3939 1.9547 1.2497 +59520TIP3 OH288622 10.508 4.229 12.170 -0.0451 0.0077 0.1356 +59520TIP3 H188623 10.557 4.157 12.209 0.2931 0.8796 1.3599 +59520TIP3 H288624 10.489 4.199 12.081 3.1679 -0.1716 -0.6193 +59521TIP3 OH288625 10.813 2.794 11.855 0.6214 0.1650 0.1169 +59521TIP3 H188626 10.842 2.720 11.908 0.4795 0.9499 1.3243 +59521TIP3 H288627 10.810 2.868 11.916 2.0765 1.5018 -1.3058 +59522TIP3 OH288628 10.866 8.769 10.579 0.5129 0.6480 -0.5775 +59522TIP3 H188629 10.883 8.855 10.540 0.7877 1.5330 1.3756 +59522TIP3 H288630 10.771 8.760 10.576 0.4539 1.1884 -0.4760 +59523TIP3 OH288631 7.281 5.709 14.438 -0.0257 0.0709 -0.1229 +59523TIP3 H188632 7.230 5.785 14.411 -0.4822 0.2583 1.1930 +59523TIP3 H288633 7.363 5.746 14.472 -0.3585 0.0127 0.7684 +59524TIP3 OH288634 6.139 7.128 8.838 0.0586 -0.1985 0.5217 +59524TIP3 H188635 6.217 7.113 8.892 1.4412 2.9498 -0.3423 +59524TIP3 H288636 6.106 7.212 8.868 -0.7186 0.3473 -1.6780 +59525TIP3 OH288637 4.568 10.347 10.193 0.0329 -0.6837 -0.1629 +59525TIP3 H188638 4.570 10.430 10.146 1.3518 -0.6529 -0.0915 +59525TIP3 H288639 4.525 10.286 10.132 -3.8220 0.6278 0.9169 +59526TIP3 OH288640 10.512 8.355 13.509 -0.0593 -0.1113 0.5145 +59526TIP3 H188641 10.536 8.441 13.544 1.0078 -0.3316 0.3578 +59526TIP3 H288642 10.593 8.304 13.513 0.0694 -0.2228 -2.0549 +59527TIP3 OH288643 8.291 3.547 9.065 -0.5390 0.5193 0.1680 +59527TIP3 H188644 8.384 3.569 9.064 -0.2556 -0.5835 0.4444 +59527TIP3 H288645 8.250 3.615 9.012 0.7633 -0.4070 -2.2046 +59528TIP3 OH288646 2.023 7.574 10.103 0.5065 -1.0763 -0.3665 +59528TIP3 H188647 1.947 7.624 10.072 0.9337 -0.8088 -1.0002 +59528TIP3 H288648 2.082 7.570 10.028 0.5413 -2.4369 -0.2943 +59529TIP3 OH288649 5.312 0.807 12.687 0.3120 0.1009 0.0952 +59529TIP3 H188650 5.399 0.846 12.677 -0.1712 1.7146 1.5395 +59529TIP3 H288651 5.328 0.722 12.728 1.1903 1.2790 2.4462 +59530TIP3 OH288652 6.367 1.487 12.386 -0.1029 -0.0871 0.2113 +59530TIP3 H188653 6.373 1.419 12.318 -1.0557 0.3013 -0.2671 +59530TIP3 H288654 6.367 1.438 12.468 0.3816 -0.6009 -0.0888 +59531TIP3 OH288655 0.923 1.693 11.126 0.0770 -0.2610 -0.8521 +59531TIP3 H188656 0.990 1.639 11.168 -0.7345 0.9754 2.2818 +59531TIP3 H288657 0.972 1.748 11.064 1.4563 -1.6012 -1.0141 +59532TIP3 OH288658 3.069 5.170 13.800 -0.6152 0.2716 0.1472 +59532TIP3 H188659 2.994 5.218 13.765 -0.7902 1.6429 2.2109 +59532TIP3 H288660 3.136 5.177 13.732 -2.2438 -0.8343 -1.6717 +59533TIP3 OH288661 2.399 9.483 14.402 -0.4956 -0.4543 0.6243 +59533TIP3 H188662 2.322 9.479 14.345 0.4094 -0.0693 -0.6643 +59533TIP3 H288663 2.373 9.543 14.472 -1.5172 -0.6749 0.4550 +59534TIP3 OH288664 9.004 9.248 13.029 -0.3855 -0.8325 0.2772 +59534TIP3 H188665 9.004 9.219 12.938 -0.9197 -1.7705 0.5652 +59534TIP3 H288666 9.045 9.334 13.027 0.5792 -1.2875 -0.7111 +59535TIP3 OH288667 3.845 11.549 8.414 -0.1292 0.1150 -0.4056 +59535TIP3 H188668 3.787 11.474 8.398 -0.0965 -0.0668 0.2867 +59535TIP3 H288669 3.879 11.572 8.327 2.3415 -2.6926 -0.3790 +59536TIP3 OH288670 3.376 8.027 13.575 -0.5204 -0.6297 -0.4976 +59536TIP3 H188671 3.319 7.950 13.575 0.1245 -1.1684 -2.2146 +59536TIP3 H288672 3.456 7.996 13.532 0.0212 0.8178 -0.5563 +59537TIP3 OH288673 8.712 2.586 11.343 0.1893 -0.0477 -0.7106 +59537TIP3 H188674 8.794 2.545 11.370 0.4503 2.8311 4.0627 +59537TIP3 H288675 8.738 2.655 11.283 0.9248 -0.7787 -1.2357 +59538TIP3 OH288676 11.290 7.793 7.736 0.2577 0.3069 -0.0567 +59538TIP3 H188677 11.384 7.795 7.721 0.5386 1.3412 1.5036 +59538TIP3 H288678 11.281 7.780 7.831 -1.1481 0.5214 -0.1313 +59539TIP3 OH288679 2.676 0.689 13.543 -0.2629 0.0873 0.0627 +59539TIP3 H188680 2.711 0.626 13.480 0.7330 -1.1801 1.7976 +59539TIP3 H288681 2.630 0.753 13.489 0.9745 -0.6402 -1.9854 +59540TIP3 OH288682 6.548 7.231 13.042 -0.2047 -0.5440 0.2801 +59540TIP3 H188683 6.498 7.295 13.094 -0.5275 -0.0669 -0.6012 +59540TIP3 H288684 6.518 7.245 12.952 2.4569 0.7028 -0.5133 +59541TIP3 OH288685 7.737 8.270 14.598 0.3014 0.4076 -0.0888 +59541TIP3 H188686 7.647 8.239 14.606 0.5861 -0.9593 -1.5450 +59541TIP3 H288687 7.742 8.309 14.510 1.2642 -0.0494 -0.2561 +59542TIP3 OH288688 6.762 11.461 12.454 -0.1538 -0.8627 0.6846 +59542TIP3 H188689 6.675 11.473 12.418 -0.0324 1.8251 1.0531 +59542TIP3 H288690 6.814 11.425 12.382 -0.7392 0.9939 -0.7377 +59543TIP3 OH288691 4.870 5.807 14.201 0.0026 0.1190 0.3792 +59543TIP3 H188692 4.791 5.858 14.223 -0.6825 -0.8129 0.1415 +59543TIP3 H288693 4.941 5.870 14.208 -0.8821 1.2747 -0.4946 +59544TIP3 OH288694 9.244 4.953 13.668 -0.1243 -0.1971 -0.6013 +59544TIP3 H188695 9.290 4.884 13.620 1.6245 0.5038 -0.0039 +59544TIP3 H288696 9.248 5.029 13.610 0.6205 0.2241 -0.0024 +59545TIP3 OH288697 1.007 7.177 11.233 0.5400 -0.9210 -0.0873 +59545TIP3 H188698 1.081 7.169 11.294 0.1686 1.3775 0.7408 +59545TIP3 H288699 0.966 7.260 11.256 -1.2982 -1.3351 -1.6738 +59546TIP3 OH288700 11.473 10.502 10.906 0.3375 -0.0231 0.3131 +59546TIP3 H188701 11.567 10.522 10.902 -0.2778 3.6748 0.4970 +59546TIP3 H288702 11.453 10.501 10.999 0.0585 -0.0446 0.2528 +59547TIP3 OH288703 10.582 10.523 8.016 -0.4899 -0.2158 0.5490 +59547TIP3 H188704 10.605 10.495 8.105 2.3283 -1.7418 -0.5144 +59547TIP3 H288705 10.577 10.441 7.967 -0.8242 0.6797 -0.9402 +59548TIP3 OH288706 1.144 8.113 11.133 0.0691 0.7667 0.3776 +59548TIP3 H188707 1.131 8.019 11.122 1.0143 0.7044 -0.4125 +59548TIP3 H288708 1.132 8.129 11.226 -2.0889 0.2081 0.2513 +59549TIP3 OH288709 5.812 6.151 13.912 0.5551 0.0254 -0.3451 +59549TIP3 H188710 5.766 6.128 13.992 -0.0226 -1.8876 -1.1755 +59549TIP3 H288711 5.860 6.231 13.934 1.8854 -1.4017 2.4846 +59550TIP3 OH288712 10.410 10.838 13.869 0.0231 -0.3471 0.0529 +59550TIP3 H188713 10.318 10.850 13.843 0.1903 2.0226 0.3104 +59550TIP3 H288714 10.407 10.774 13.939 -1.5829 0.3526 0.6804 +59551TIP3 OH288715 1.892 9.603 12.097 0.1082 -0.0754 -0.0433 +59551TIP3 H188716 1.891 9.699 12.092 1.5959 -0.0925 -2.0069 +59551TIP3 H288717 1.971 9.582 12.146 -0.6292 -0.3378 1.0862 +59552TIP3 OH288718 2.643 2.950 10.523 0.0022 -0.0365 0.2455 +59552TIP3 H188719 2.627 2.865 10.565 1.8871 -1.4687 -1.7506 +59552TIP3 H288720 2.596 2.945 10.440 -2.5156 2.2166 1.3713 +59553TIP3 OH288721 10.801 10.727 13.628 -0.2928 -0.0587 0.0849 +59553TIP3 H188722 10.730 10.663 13.632 0.3005 -0.7497 -0.1217 +59553TIP3 H288723 10.804 10.754 13.536 -1.9046 1.8738 0.5442 +59554TIP3 OH288724 4.923 0.930 9.252 0.1588 -0.1448 -0.5042 +59554TIP3 H188725 4.977 0.856 9.222 0.3232 -0.4468 0.4936 +59554TIP3 H288726 4.879 0.897 9.331 -0.0151 0.7205 -0.2299 +59555TIP3 OH288727 11.180 2.148 12.820 -0.2376 0.1995 0.6374 +59555TIP3 H188728 11.085 2.137 12.823 -0.6533 2.7559 -0.4018 +59555TIP3 H288729 11.199 2.210 12.891 0.9469 -1.5766 1.9529 +59556TIP3 OH288730 3.304 1.424 9.224 -0.6235 -0.1888 -0.5293 +59556TIP3 H188731 3.245 1.500 9.226 0.5799 0.8583 -1.9444 +59556TIP3 H288732 3.345 1.423 9.311 -1.4777 0.0849 -0.1127 +59557TIP3 OH288733 2.862 7.178 12.708 0.3067 0.1536 0.4826 +59557TIP3 H188734 2.916 7.231 12.649 1.3783 -0.0409 1.2694 +59557TIP3 H288735 2.893 7.088 12.694 -2.1989 -0.5103 -1.6223 +59558TIP3 OH288736 7.537 5.425 11.041 -0.5245 0.1783 -0.0571 +59558TIP3 H188737 7.599 5.404 10.972 -0.3323 -0.1204 0.2044 +59558TIP3 H288738 7.557 5.515 11.065 -0.3488 0.1602 -0.1378 +59559TIP3 OH288739 6.312 10.121 9.240 0.0002 0.4838 0.2316 +59559TIP3 H188740 6.272 10.150 9.322 -0.0876 0.9554 0.0287 +59559TIP3 H288741 6.324 10.202 9.190 3.2512 0.6856 1.1459 +59560TIP3 OH288742 2.440 2.340 11.677 0.3493 -0.0532 0.4432 +59560TIP3 H188743 2.369 2.291 11.718 -1.2022 1.3423 -0.4705 +59560TIP3 H288744 2.501 2.357 11.748 -1.6674 1.2701 1.9672 +59561TIP3 OH288745 1.843 0.869 9.705 0.2210 0.7814 -0.9055 +59561TIP3 H188746 1.913 0.815 9.740 1.4838 1.4054 -2.3323 +59561TIP3 H288747 1.779 0.876 9.776 1.3471 -0.2469 0.2458 +59562TIP3 OH288748 0.370 4.688 10.500 -0.2158 0.4584 -0.9306 +59562TIP3 H188749 0.315 4.617 10.532 1.6188 -0.7539 -0.2798 +59562TIP3 H288750 0.384 4.668 10.408 -0.9467 0.8377 -1.1281 +59563TIP3 OH288751 4.339 4.527 10.079 0.2576 0.1062 -0.4546 +59563TIP3 H188752 4.309 4.441 10.049 -1.1812 0.1365 0.7975 +59563TIP3 H288753 4.353 4.577 9.999 -1.0001 -0.6141 -1.1573 +59564TIP3 OH288754 2.022 7.201 9.250 -0.2478 0.2462 -0.4549 +59564TIP3 H188755 1.966 7.247 9.312 0.3456 1.9790 -1.1381 +59564TIP3 H288756 1.964 7.175 9.179 -1.0133 -2.1038 0.9059 +59565TIP3 OH288757 7.694 5.640 6.050 0.5098 -0.3100 -0.0204 +59565TIP3 H188758 7.691 5.644 6.145 1.2783 -0.9928 0.0438 +59565TIP3 H288759 7.634 5.569 6.027 -2.9961 2.4425 -0.3594 +59566TIP3 OH288760 6.220 2.790 9.956 0.4052 0.2301 0.1545 +59566TIP3 H188761 6.256 2.873 9.988 0.2285 1.6180 -2.9267 +59566TIP3 H288762 6.135 2.812 9.920 -0.9009 -1.8789 1.6794 +59567TIP3 OH288763 3.530 4.182 14.729 -0.0050 0.0335 -0.1491 +59567TIP3 H188764 3.609 4.157 14.680 -0.2079 -2.6463 0.7523 +59567TIP3 H288765 3.555 4.263 14.773 1.6024 0.2607 -1.3704 +59568TIP3 OH288766 2.201 7.225 10.358 -0.6150 0.2501 0.2159 +59568TIP3 H188767 2.215 7.131 10.344 -1.2565 0.0785 0.6623 +59568TIP3 H288768 2.288 7.263 10.356 -0.4331 -0.1831 -1.1755 +59569TIP3 OH288769 4.653 10.737 12.869 -0.5571 0.4593 -0.5478 +59569TIP3 H188770 4.634 10.826 12.843 2.4545 1.1946 -0.6342 +59569TIP3 H288771 4.676 10.692 12.788 0.3335 0.3244 -0.2348 +59570TIP3 OH288772 5.685 0.900 11.419 -0.4546 -0.1657 0.1278 +59570TIP3 H188773 5.594 0.870 11.412 -0.4802 -0.0653 0.0312 +59570TIP3 H288774 5.737 0.820 11.411 -0.4347 -0.0008 -2.1118 +59571TIP3 OH288775 8.410 4.869 12.066 0.5369 0.0147 0.2515 +59571TIP3 H188776 8.480 4.928 12.038 0.6085 0.2657 0.9310 +59571TIP3 H288777 8.381 4.826 11.986 -0.0055 1.5110 -0.4006 +59572TIP3 OH288778 8.334 1.515 14.489 -0.2402 -0.3849 0.1719 +59572TIP3 H188779 8.272 1.471 14.431 -0.3404 -0.1209 0.0730 +59572TIP3 H288780 8.304 1.606 14.491 0.1136 -0.2660 0.1630 +59573TIP3 OH288781 9.296 9.650 11.511 0.0790 -0.3092 0.4465 +59573TIP3 H188782 9.241 9.684 11.583 -1.0965 -1.4125 0.0956 +59573TIP3 H288783 9.313 9.727 11.456 -1.1217 0.0666 0.5689 +59574TIP3 OH288784 0.406 2.253 12.795 0.2720 0.1131 -0.2324 +59574TIP3 H188785 0.435 2.163 12.807 -0.8995 -0.7086 -2.9521 +59574TIP3 H288786 0.330 2.262 12.853 2.0672 0.3760 2.2676 +59575TIP3 OH288787 9.745 9.649 8.676 -0.0045 0.1113 -0.1866 +59575TIP3 H188788 9.773 9.729 8.631 0.3815 -0.2799 -0.6533 +59575TIP3 H288789 9.760 9.579 8.612 -1.2356 -0.2231 -0.1252 +59576TIP3 OH288790 3.573 4.228 9.900 0.0261 -0.1518 -0.3518 +59576TIP3 H188791 3.505 4.276 9.948 0.7662 0.6291 -0.0640 +59576TIP3 H288792 3.629 4.296 9.864 0.9031 -0.7962 -0.2270 +59577TIP3 OH288793 0.777 6.384 12.206 0.3121 0.2086 0.0968 +59577TIP3 H188794 0.708 6.404 12.269 -0.0944 -0.9370 0.0497 +59577TIP3 H288795 0.801 6.293 12.225 0.4053 -0.0514 -1.1773 +59578TIP3 OH288796 1.184 3.343 10.500 -0.4384 0.3773 0.6556 +59578TIP3 H188797 1.153 3.323 10.588 -0.9679 0.9492 0.6015 +59578TIP3 H288798 1.113 3.393 10.460 -1.3977 -2.0968 -1.0150 +59579TIP3 OH288799 2.262 4.655 11.751 0.1556 -0.1703 0.0030 +59579TIP3 H188800 2.321 4.601 11.699 1.3867 0.8489 0.2930 +59579TIP3 H288801 2.317 4.688 11.823 -0.9509 0.2474 0.6770 +59580TIP3 OH288802 6.042 9.481 12.597 0.3431 0.5366 0.1855 +59580TIP3 H188803 6.113 9.425 12.629 0.2775 -0.8491 -1.8861 +59580TIP3 H288804 6.084 9.565 12.580 0.6311 0.9244 2.5239 +59581TIP3 OH288805 0.888 2.930 12.498 -0.0502 0.4296 0.1281 +59581TIP3 H188806 0.890 2.844 12.541 0.8538 -0.3281 -1.3408 +59581TIP3 H288807 0.953 2.982 12.546 0.3320 -0.1313 0.2391 +59582TIP3 OH288808 3.533 2.955 10.886 -0.1880 -0.0877 -0.8961 +59582TIP3 H188809 3.556 2.965 10.978 0.1499 -0.0690 -0.9815 +59582TIP3 H288810 3.508 3.043 10.858 1.9759 0.3925 -1.4319 +59583TIP3 OH288811 4.285 0.499 9.571 0.4868 -0.1322 -0.3604 +59583TIP3 H188812 4.344 0.489 9.496 -0.0683 -0.1868 -0.7922 +59583TIP3 H288813 4.334 0.555 9.632 0.4579 0.9401 -1.2914 +59584TIP3 OH288814 2.667 7.882 10.089 0.1705 -0.4750 0.0453 +59584TIP3 H188815 2.582 7.839 10.082 -0.4116 0.6313 0.0804 +59584TIP3 H288816 2.721 7.840 10.023 -0.4828 -1.0154 -0.1582 +59585TIP3 OH288817 9.829 1.032 13.995 0.2299 -0.0652 -0.0541 +59585TIP3 H188818 9.774 0.958 13.969 -0.3518 0.2010 0.4094 +59585TIP3 H288819 9.906 0.992 14.036 -0.1113 -0.4128 0.2522 +59586TIP3 OH288820 0.662 5.236 12.215 0.8039 -0.6213 0.3677 +59586TIP3 H188821 0.719 5.309 12.191 0.1231 0.1529 1.0432 +59586TIP3 H288822 0.720 5.174 12.260 1.0619 0.3105 1.3575 +59587TIP3 OH288823 8.791 8.158 11.835 0.0337 0.0186 0.2024 +59587TIP3 H188824 8.776 8.191 11.746 1.9536 0.2837 -0.0551 +59587TIP3 H288825 8.722 8.092 11.847 -0.0137 -0.3309 -1.6403 +59588TIP3 OH288826 1.162 5.225 11.416 -0.1485 -0.2650 0.4767 +59588TIP3 H188827 1.070 5.247 11.430 0.3893 1.0997 2.3540 +59588TIP3 H288828 1.163 5.130 11.402 -1.7915 -0.3762 0.9619 +59589TIP3 OH288829 6.250 2.293 13.194 0.6172 -0.8553 -0.5401 +59589TIP3 H188830 6.243 2.234 13.118 -1.8995 -1.5821 0.1655 +59589TIP3 H288831 6.319 2.254 13.247 0.7530 -1.7258 -1.3183 +59590TIP3 OH288832 2.567 8.348 9.438 -0.0403 0.5126 0.2430 +59590TIP3 H188833 2.528 8.344 9.350 -2.1343 2.7917 0.9561 +59590TIP3 H288834 2.615 8.430 9.439 1.1737 -0.1813 0.8187 +59591TIP3 OH288835 0.190 9.351 13.668 0.0688 0.1224 -0.0505 +59591TIP3 H188836 0.198 9.429 13.614 -0.0494 0.1370 -0.0473 +59591TIP3 H288837 0.237 9.283 13.620 -1.8640 -0.4401 -1.2798 +59592TIP3 OH288838 1.740 2.459 11.414 0.1718 0.3484 -0.3989 +59592TIP3 H188839 1.740 2.365 11.431 -1.9061 0.5665 1.1828 +59592TIP3 H288840 1.758 2.466 11.320 2.5463 -1.4655 -0.1731 +59593TIP3 OH288841 0.443 1.005 8.699 -0.1118 0.4259 0.1527 +59593TIP3 H188842 0.433 0.950 8.777 0.2186 -0.3545 -0.3357 +59593TIP3 H288843 0.431 0.944 8.626 1.1661 0.8145 -0.4139 +59594TIP3 OH288844 8.195 6.339 8.523 -1.0428 -0.1721 0.0956 +59594TIP3 H188845 8.198 6.357 8.617 -1.7749 0.9671 -0.0713 +59594TIP3 H288846 8.284 6.316 8.500 -0.5687 0.8308 0.8406 +59595TIP3 OH288847 5.441 3.389 14.833 0.7870 0.2157 0.1982 +59595TIP3 H188848 5.480 3.303 14.824 -0.2979 -0.4646 1.6813 +59595TIP3 H288849 5.516 3.450 14.830 1.4804 -0.6695 -1.7343 +59596TIP3 OH288850 2.070 11.199 14.282 0.3881 0.2290 0.1501 +59596TIP3 H188851 2.151 11.213 14.234 1.3260 -0.6591 1.3958 +59596TIP3 H288852 2.015 11.148 14.223 0.3200 1.6329 -1.0732 +59597TIP3 OH288853 5.241 1.959 11.021 -0.3398 0.5259 -0.4633 +59597TIP3 H188854 5.233 1.978 11.114 -1.0051 0.7133 -0.5554 +59597TIP3 H288855 5.334 1.970 11.002 -0.1347 0.1278 0.2543 +59598TIP3 OH288856 6.149 11.561 13.257 -0.0579 -0.2895 -0.0498 +59598TIP3 H188857 6.074 11.540 13.201 0.5058 -0.5813 -0.7015 +59598TIP3 H288858 6.211 11.604 13.198 0.0818 0.4154 0.5967 +59599TIP3 OH288859 11.522 10.359 14.372 0.2594 0.2359 0.0419 +59599TIP3 H188860 11.617 10.355 14.363 0.3540 -1.4620 1.1901 +59599TIP3 H288861 11.496 10.267 14.384 -1.3803 0.7921 1.0357 +59600TIP3 OH288862 0.219 9.049 9.219 -0.9449 0.0613 -0.1831 +59600TIP3 H188863 0.247 9.004 9.140 -2.3648 -0.5573 -0.3637 +59600TIP3 H288864 0.126 9.065 9.206 -0.7803 1.7928 0.4971 +59601TIP3 OH288865 0.267 3.829 9.601 0.0009 -0.3973 0.5992 +59601TIP3 H188866 0.291 3.860 9.688 -0.7034 2.1333 -0.0399 +59601TIP3 H288867 0.347 3.837 9.549 -0.4640 1.7526 0.1187 +59602TIP3 OH288868 3.877 5.201 13.210 -0.6923 0.4549 -0.6157 +59602TIP3 H188869 3.949 5.171 13.266 -2.1051 0.5430 1.3746 +59602TIP3 H288870 3.841 5.121 13.172 -0.4115 0.2675 -0.4879 +59603TIP3 OH288871 1.277 6.887 11.706 0.3002 0.9338 -0.3881 +59603TIP3 H188872 1.289 6.819 11.641 -1.7223 -0.0326 0.1505 +59603TIP3 H288873 1.348 6.874 11.769 -0.2923 -1.0216 -0.0501 +59604TIP3 OH288874 9.133 10.765 9.771 -0.3549 0.5175 -0.0495 +59604TIP3 H188875 9.117 10.839 9.713 -1.4328 0.9942 0.8247 +59604TIP3 H288876 9.107 10.796 9.858 0.3989 -0.4641 0.5543 +59605TIP3 OH288877 3.293 3.543 12.070 -0.2921 0.3241 -0.7329 +59605TIP3 H188878 3.340 3.463 12.048 -0.1031 0.1262 0.3452 +59605TIP3 H288879 3.245 3.565 11.990 0.0236 -0.6012 -1.1937 +59606TIP3 OH288880 9.578 7.411 13.035 0.0795 -0.3600 0.4295 +59606TIP3 H188881 9.601 7.498 13.069 0.8733 -0.6695 0.7155 +59606TIP3 H288882 9.658 7.359 13.047 0.3509 -0.5465 -1.7434 +59607TIP3 OH288883 1.849 11.525 11.098 -0.3125 -0.2613 -0.1292 +59607TIP3 H188884 1.859 11.549 11.006 1.2696 0.0076 0.0749 +59607TIP3 H288885 1.909 11.450 11.109 -0.5904 -0.3780 0.6406 +59608TIP3 OH288886 0.927 1.644 8.373 -0.1266 0.7003 0.3257 +59608TIP3 H188887 0.977 1.712 8.419 -0.5125 0.8895 0.4768 +59608TIP3 H288888 0.915 1.575 8.438 0.5815 0.3190 0.0614 +59609TIP3 OH288889 11.493 2.008 15.320 -0.3868 0.0255 -0.0420 +59609TIP3 H188890 11.563 1.963 15.368 -0.3487 0.0510 -0.0744 +59609TIP3 H288891 11.440 1.938 15.282 -1.7132 -0.0706 1.8462 +59610TIP3 OH288892 2.010 10.657 13.713 -0.3023 0.0515 -0.4785 +59610TIP3 H188893 2.048 10.571 13.730 0.8531 0.7357 0.5093 +59610TIP3 H288894 2.071 10.719 13.752 -1.1797 1.3274 -1.0608 +59611TIP3 OH288895 0.823 7.218 10.918 0.1199 0.6163 0.3940 +59611TIP3 H188896 0.876 7.215 10.998 -0.0106 0.9406 0.4986 +59611TIP3 H288897 0.773 7.299 10.927 -1.4002 -0.3262 0.9517 +59612TIP3 OH288898 3.151 10.042 13.790 0.1716 -0.1359 -0.6731 +59612TIP3 H188899 3.214 9.974 13.813 -0.6127 -1.4975 -2.3054 +59612TIP3 H288900 3.187 10.083 13.711 -0.1213 0.2994 -0.5871 +59613TIP3 OH288901 10.814 5.571 11.442 0.1378 -0.5331 -0.3279 +59613TIP3 H188902 10.775 5.529 11.365 1.6687 0.0841 -1.4923 +59613TIP3 H288903 10.782 5.520 11.516 -0.5793 -1.7695 -1.4496 +59614TIP3 OH288904 0.600 9.304 12.621 0.4368 -0.5245 -0.5588 +59614TIP3 H188905 0.631 9.334 12.707 0.9829 -1.0063 -0.5790 +59614TIP3 H288906 0.517 9.260 12.640 -0.9586 1.8814 -0.6680 +59615TIP3 OH288907 10.328 6.261 8.395 0.2655 -0.1930 0.4317 +59615TIP3 H188908 10.260 6.288 8.457 -0.9697 1.8843 -1.6421 +59615TIP3 H288909 10.385 6.337 8.387 0.9307 -0.7496 -0.2948 +59616TIP3 OH288910 7.933 2.467 13.136 0.4002 -0.6392 0.0819 +59616TIP3 H188911 7.919 2.535 13.070 2.4264 -0.2870 -0.0525 +59616TIP3 H288912 7.942 2.515 13.218 0.6594 -0.8298 0.1669 +59617TIP3 OH288913 3.577 4.213 13.228 0.0058 -0.1556 0.4329 +59617TIP3 H188914 3.567 4.305 13.254 -3.5580 -0.7945 1.9906 +59617TIP3 H288915 3.510 4.199 13.162 0.2116 -1.7165 0.5139 +59618TIP3 OH288916 4.339 1.241 11.043 -0.0649 -0.8412 0.0602 +59618TIP3 H188917 4.291 1.197 11.113 -1.8752 1.2426 0.2452 +59618TIP3 H288918 4.290 1.322 11.027 2.3055 0.4838 -1.1425 +59619TIP3 OH288919 1.206 2.597 9.751 -0.0110 0.1645 -0.7425 +59619TIP3 H188920 1.202 2.517 9.699 2.0980 0.1727 -1.0026 +59619TIP3 H288921 1.266 2.654 9.704 0.5430 0.8870 0.7566 +59620TIP3 OH288922 2.828 6.810 14.026 -0.0073 0.1398 -0.3256 +59620TIP3 H188923 2.865 6.740 14.079 0.5627 0.9192 0.3203 +59620TIP3 H288924 2.881 6.887 14.046 0.8996 0.2625 -2.7753 +59621TIP3 OH288925 9.967 4.853 8.222 0.8911 0.2122 -0.9155 +59621TIP3 H188926 9.904 4.837 8.292 -0.3014 0.4099 -1.9014 +59621TIP3 H288927 10.048 4.814 8.253 -0.3943 -2.5027 -0.7435 +59622TIP3 OH288928 6.111 6.287 11.240 -0.0027 0.6744 -0.4831 +59622TIP3 H188929 6.146 6.267 11.327 -1.8671 0.8995 0.3810 +59622TIP3 H288930 6.137 6.377 11.224 0.3410 0.6373 -0.1559 +59623TIP3 OH288931 6.239 1.330 9.692 -0.6379 -0.5375 -0.8780 +59623TIP3 H188932 6.323 1.375 9.702 -0.4792 -0.6951 -1.4751 +59623TIP3 H288933 6.209 1.315 9.781 -0.2374 -0.0935 -0.6643 +59624TIP3 OH288934 0.519 6.739 10.649 0.0382 -0.2392 0.1298 +59624TIP3 H188935 0.514 6.829 10.619 -1.9250 0.0616 1.1878 +59624TIP3 H288936 0.582 6.740 10.721 2.0701 -0.2880 -1.5624 +59625TIP3 OH288937 10.741 5.028 12.727 -0.5078 0.6582 0.0271 +59625TIP3 H188938 10.702 5.073 12.652 1.7689 1.3979 -0.8014 +59625TIP3 H288939 10.758 4.939 12.694 -0.1502 0.7770 -0.1137 +59626TIP3 OH288940 5.838 3.989 8.528 0.0536 -1.0984 0.9706 +59626TIP3 H188941 5.785 3.968 8.605 -0.0793 -0.4587 1.0551 +59626TIP3 H288942 5.802 3.932 8.459 -0.5943 -0.8421 1.0880 +59627TIP3 OH288943 5.187 5.481 10.710 0.5303 -0.0720 -0.1759 +59627TIP3 H188944 5.118 5.527 10.758 -0.0500 -0.9431 -0.1618 +59627TIP3 H288945 5.217 5.544 10.645 -0.5050 0.2037 -0.4025 +59628TIP3 OH288946 8.577 2.350 13.266 -0.4506 -0.3597 -0.3243 +59628TIP3 H188947 8.515 2.395 13.208 -0.6778 -1.5620 -1.0297 +59628TIP3 H288948 8.579 2.405 13.345 -5.0191 -1.9666 1.2005 +59629TIP3 OH288949 7.254 9.304 13.181 0.5378 -0.3578 -0.1558 +59629TIP3 H188950 7.333 9.315 13.128 0.8224 -0.9735 0.1333 +59629TIP3 H288951 7.281 9.330 13.269 -0.0712 1.1711 -0.3910 +59630TIP3 OH288952 6.280 10.986 10.595 -0.1476 -0.3546 0.0550 +59630TIP3 H188953 6.369 10.991 10.631 -0.3185 -0.3187 0.4735 +59630TIP3 H288954 6.246 11.075 10.603 -0.6696 -0.6295 1.0546 +59631TIP3 OH288955 7.175 3.348 13.137 0.1755 -0.3818 0.8233 +59631TIP3 H188956 7.125 3.419 13.097 -0.3567 -1.2192 -0.0554 +59631TIP3 H288957 7.217 3.388 13.213 0.4591 1.0508 -0.0344 +59632TIP3 OH288958 4.436 9.609 12.059 0.4477 -0.5067 0.0934 +59632TIP3 H188959 4.413 9.548 12.129 -0.2535 -3.0279 -2.1936 +59632TIP3 H288960 4.528 9.592 12.041 0.4378 -0.3746 -0.0853 +59633TIP3 OH288961 1.477 8.873 13.975 -0.4932 0.3569 0.1409 +59633TIP3 H188962 1.510 8.945 14.028 -2.0143 0.6064 0.8047 +59633TIP3 H288963 1.399 8.842 14.022 1.4021 -3.3284 1.2346 +59634TIP3 OH288964 1.924 6.524 12.000 0.5127 0.8667 -0.6369 +59634TIP3 H188965 2.007 6.531 11.952 2.1138 -0.5087 1.7445 +59634TIP3 H288966 1.916 6.608 12.045 0.4338 1.1221 -1.1161 +59635TIP3 OH288967 7.647 2.532 13.903 0.1410 0.2584 -0.0803 +59635TIP3 H188968 7.609 2.453 13.863 -1.3226 0.4978 0.7481 +59635TIP3 H288969 7.580 2.599 13.890 1.2863 1.3389 -0.6014 +59636TIP3 OH288970 10.476 3.345 14.580 -0.8899 0.1695 0.3574 +59636TIP3 H188971 10.517 3.409 14.638 0.2883 0.2999 -0.5767 +59636TIP3 H288972 10.387 3.378 14.568 0.4611 3.4133 -2.4603 +59637TIP3 OH288973 1.404 8.071 11.388 -0.0947 -0.0491 -0.4060 +59637TIP3 H188974 1.425 8.155 11.428 1.9359 -0.3326 -0.7728 +59637TIP3 H288975 1.314 8.053 11.416 0.4872 0.7645 2.2312 +59638TIP3 OH288976 7.436 4.006 14.303 0.2754 -1.0520 -0.2094 +59638TIP3 H188977 7.421 4.086 14.252 1.2242 0.9335 2.3779 +59638TIP3 H288978 7.352 3.960 14.302 0.1518 -0.9526 -3.1206 +59639TIP3 OH288979 8.267 5.894 12.484 -0.2180 0.0483 -0.0533 +59639TIP3 H188980 8.315 5.970 12.452 0.3426 -0.0585 0.5153 +59639TIP3 H288981 8.334 5.838 12.524 -0.8279 -0.0447 0.8646 +59640TIP3 OH288982 5.924 11.424 8.264 0.1889 0.7031 0.0872 +59640TIP3 H188983 5.834 11.400 8.240 0.1617 0.8904 0.0080 +59640TIP3 H288984 5.978 11.359 8.219 0.0364 -0.0676 0.9762 +59641TIP3 OH288985 5.339 2.962 13.341 0.0428 -0.2455 -0.1284 +59641TIP3 H188986 5.332 2.868 13.324 -0.1605 -0.6463 1.9484 +59641TIP3 H288987 5.351 3.001 13.254 0.3986 -2.1996 -1.0120 +59642TIP3 OH288988 10.072 0.144 9.553 1.0611 0.7209 0.3522 +59642TIP3 H188989 10.161 0.162 9.523 1.3756 -0.4201 0.5245 +59642TIP3 H288990 10.076 0.153 9.648 0.9829 0.7007 0.3583 +59643TIP3 OH288991 10.209 7.455 11.820 -0.4464 -0.2281 0.5238 +59643TIP3 H188992 10.230 7.397 11.747 -2.1197 0.6898 -0.7587 +59643TIP3 H288993 10.132 7.503 11.791 -0.3062 1.2068 2.3432 +59644TIP3 OH288994 10.102 5.489 10.196 0.0268 0.2599 -0.3462 +59644TIP3 H188995 10.150 5.407 10.183 0.1049 0.0969 0.8785 +59644TIP3 H288996 10.165 5.557 10.171 -0.8734 -0.0332 -4.0076 +59645TIP3 OH288997 8.497 1.952 9.100 -0.0212 1.0043 -0.1344 +59645TIP3 H188998 8.566 1.999 9.053 0.8243 0.8280 0.9025 +59645TIP3 H288999 8.507 1.980 9.191 0.5368 -1.2014 0.5246 +59646TIP3 OH289000 8.934 11.079 11.920 0.6056 0.4841 0.3932 +59646TIP3 H189001 8.981 11.005 11.957 1.2426 0.8506 0.3508 +59646TIP3 H289002 8.930 11.061 11.826 -1.3336 -0.6206 0.6594 +59647TIP3 OH289003 8.408 10.686 15.048 0.1554 -0.4573 -0.3569 +59647TIP3 H189004 8.473 10.738 15.095 -1.3401 3.2740 -2.0480 +59647TIP3 H289005 8.323 10.721 15.077 -0.9671 -1.8744 -1.7359 +59648TIP3 OH289006 2.157 4.952 10.859 0.0776 0.0162 -0.0308 +59648TIP3 H189007 2.095 4.899 10.910 0.9112 -0.2657 0.7410 +59648TIP3 H289008 2.219 4.888 10.824 1.3456 0.4813 1.2641 +59649TIP3 OH289009 9.010 10.316 14.199 0.0960 -0.3758 -0.1810 +59649TIP3 H189010 9.088 10.371 14.209 -0.3879 0.6716 -1.8726 +59649TIP3 H289011 8.982 10.298 14.289 -0.0119 2.5651 0.4628 +59650TIP3 OH289012 6.375 6.631 10.637 0.2287 1.2063 0.1605 +59650TIP3 H189013 6.404 6.553 10.591 0.0510 -0.9925 3.3904 +59650TIP3 H289014 6.456 6.674 10.666 0.3162 1.9610 -1.1353 +59651TIP3 OH289015 5.284 2.140 8.304 -0.0127 -0.9040 0.0401 +59651TIP3 H189016 5.225 2.204 8.345 -0.0506 -1.4793 0.9263 +59651TIP3 H289017 5.305 2.177 8.219 1.7222 1.3770 1.3448 +59652TIP3 OH289018 10.872 8.695 12.866 -0.3475 0.1216 -0.2665 +59652TIP3 H189019 10.827 8.717 12.948 -0.7486 -0.8204 -0.2153 +59652TIP3 H289020 10.877 8.599 12.868 0.9476 0.1748 -0.6584 +59653TIP3 OH289021 0.628 8.300 10.215 -0.0831 -0.1412 0.1171 +59653TIP3 H189022 0.592 8.284 10.128 1.2870 -0.1542 -0.4604 +59653TIP3 H289023 0.599 8.389 10.237 -1.2378 -0.4835 0.0841 +59654TIP3 OH289024 11.028 0.967 9.288 -0.2493 0.3320 0.0927 +59654TIP3 H189025 11.096 1.020 9.246 0.4927 -2.0799 -2.0199 +59654TIP3 H289026 11.075 0.891 9.322 -1.7992 -1.2801 -1.1856 +59655TIP3 OH289027 9.960 9.320 12.920 0.1400 -0.1948 0.5009 +59655TIP3 H189028 9.993 9.321 12.830 1.1120 -0.5285 0.8424 +59655TIP3 H289029 9.914 9.403 12.929 -0.8521 -0.5887 -0.6196 +59656TIP3 OH289030 0.056 7.459 13.156 -0.2077 -0.1823 -0.3308 +59656TIP3 H189031 0.059 7.452 13.251 0.5685 0.9551 -0.2647 +59656TIP3 H289032 0.147 7.473 13.129 -0.4798 -0.0048 -1.2016 +59657TIP3 OH289033 0.221 6.295 13.500 0.2681 -0.0104 -0.0958 +59657TIP3 H189034 0.232 6.390 13.501 1.7171 -0.1575 -0.0670 +59657TIP3 H289035 0.161 6.277 13.572 -0.9317 0.9565 -0.7918 +59658TIP3 OH289036 8.396 9.240 9.696 0.1257 0.0144 0.1890 +59658TIP3 H189037 8.415 9.274 9.608 2.1499 1.0643 0.9754 +59658TIP3 H289038 8.431 9.151 9.695 -1.3172 -0.5794 -0.5305 +59659TIP3 OH289039 6.077 8.345 9.327 0.1783 -0.1977 0.7086 +59659TIP3 H189040 6.151 8.307 9.279 0.8997 1.4745 0.4459 +59659TIP3 H289041 6.069 8.291 9.406 1.1231 -0.9165 0.3292 +59660TIP3 OH289042 7.098 3.894 11.060 -0.2466 0.9295 -0.0968 +59660TIP3 H189043 7.083 3.959 11.129 0.4941 2.1879 -1.0748 +59660TIP3 H289044 7.027 3.909 10.997 -2.2539 -1.6799 1.3468 +59661TIP3 OH289045 9.176 11.038 12.829 -0.1440 0.0302 -0.2542 +59661TIP3 H189046 9.244 11.102 12.806 -2.0797 2.2831 -0.1079 +59661TIP3 H289047 9.150 11.061 12.918 0.5132 -2.3588 0.6276 +59662TIP3 OH289048 7.534 10.281 9.178 0.1958 0.7534 0.0033 +59662TIP3 H189049 7.542 10.248 9.088 -0.5206 -0.0841 0.2349 +59662TIP3 H289050 7.529 10.202 9.232 -2.3136 1.1844 0.5099 +59663TIP3 OH289051 0.928 5.507 12.473 0.2907 0.3524 -0.5780 +59663TIP3 H189052 0.987 5.576 12.442 0.0869 0.5861 -0.4475 +59663TIP3 H289053 0.842 5.550 12.479 0.1349 0.0510 -0.6298 +59664TIP3 OH289054 4.046 9.657 10.551 -0.2911 0.4701 0.6126 +59664TIP3 H189055 4.072 9.581 10.604 -0.2200 1.2869 1.7778 +59664TIP3 H289056 4.024 9.620 10.466 0.7795 -0.7352 0.8302 +59665TIP3 OH289057 0.808 6.265 10.624 0.0605 0.2704 -0.5494 +59665TIP3 H189058 0.855 6.339 10.663 -0.0391 -0.1314 0.3533 +59665TIP3 H289059 0.747 6.306 10.563 -1.3764 1.0977 1.3602 +59666TIP3 OH289060 4.227 0.099 9.367 0.4629 0.7945 -0.1402 +59666TIP3 H189061 4.135 0.128 9.363 -0.0247 -0.3167 1.8760 +59666TIP3 H289062 4.232 0.028 9.303 -0.1627 0.6211 0.0011 +59667TIP3 OH289063 5.425 3.423 13.617 0.1843 -0.4488 -0.8168 +59667TIP3 H189064 5.368 3.375 13.677 1.1323 -0.7790 -0.1512 +59667TIP3 H289065 5.455 3.499 13.667 1.1264 -0.8196 -0.7958 +59668TIP3 OH289066 3.639 7.983 12.273 -0.4524 -0.7977 -0.0307 +59668TIP3 H189067 3.603 8.026 12.196 0.9401 0.9454 0.2288 +59668TIP3 H289068 3.590 8.022 12.346 0.3352 -0.1297 0.1555 +59669TIP3 OH289069 11.087 4.239 12.683 -0.5734 0.0869 0.4086 +59669TIP3 H189070 11.164 4.230 12.739 -1.3450 0.3873 1.5435 +59669TIP3 H289071 11.039 4.157 12.695 -0.6684 0.0861 0.0525 +59670TIP3 OH289072 0.149 3.187 11.498 0.8376 0.6384 0.0590 +59670TIP3 H189073 0.080 3.227 11.551 2.3568 1.8886 1.1828 +59670TIP3 H289074 0.133 3.221 11.410 -0.4052 0.3117 0.1356 +59671TIP3 OH289075 3.502 1.030 10.441 -0.5524 -0.1253 0.0249 +59671TIP3 H189076 3.408 1.025 10.455 -0.4901 -1.7836 -0.0028 +59671TIP3 H289077 3.525 1.120 10.466 -2.0382 0.1367 0.5460 +59672TIP3 OH289078 3.345 6.205 14.724 0.1756 0.1006 0.4741 +59672TIP3 H189079 3.262 6.187 14.768 -0.3977 -0.8403 -0.9246 +59672TIP3 H289080 3.338 6.161 14.640 0.5897 3.0460 -1.2700 +59673TIP3 OH289081 4.232 7.328 11.595 -0.0404 0.1766 -0.1454 +59673TIP3 H189082 4.216 7.341 11.688 0.2554 0.5926 -0.1457 +59673TIP3 H289083 4.181 7.397 11.552 -0.4419 -0.2230 -0.3129 +59674TIP3 OH289084 8.504 4.986 14.365 0.6346 -0.5737 0.0416 +59674TIP3 H189085 8.568 4.915 14.373 -0.1672 -1.3418 -0.1714 +59674TIP3 H289086 8.556 5.062 14.338 1.4924 -1.1136 0.1285 +59675TIP3 OH289087 4.493 1.302 13.121 -0.1864 -0.9605 0.1184 +59675TIP3 H189088 4.478 1.320 13.214 0.2255 2.5059 -0.3365 +59675TIP3 H289089 4.554 1.228 13.120 1.4412 0.1809 2.7356 +59676TIP3 OH289090 3.074 0.888 12.445 -0.0766 -0.2118 -0.4486 +59676TIP3 H189091 3.121 0.970 12.462 -0.4158 -0.5450 2.8827 +59676TIP3 H289092 2.982 0.910 12.453 -0.1485 -1.0094 1.4345 +59677TIP3 OH289093 0.303 11.161 7.999 0.6253 -0.4188 -0.1667 +59677TIP3 H189094 0.246 11.172 7.923 -0.1324 2.7086 0.7134 +59677TIP3 H289095 0.245 11.129 8.068 0.4899 0.3092 0.0595 +59678TIP3 OH289096 9.757 5.121 14.357 0.3990 0.1425 -0.2532 +59678TIP3 H189097 9.807 5.077 14.425 -0.1006 0.1495 0.1205 +59678TIP3 H289098 9.761 5.061 14.282 -1.3824 -1.2108 0.6504 +59679TIP3 OH289099 2.599 4.307 12.642 0.2740 -0.3671 0.4677 +59679TIP3 H189100 2.561 4.250 12.575 -2.2558 1.4310 0.2391 +59679TIP3 H289101 2.615 4.390 12.596 -0.3268 0.4949 1.7702 +59680TIP3 OH289102 8.194 1.324 8.782 0.8308 -0.9604 0.2673 +59680TIP3 H189103 8.248 1.389 8.828 2.2888 -2.6750 1.1363 +59680TIP3 H289104 8.104 1.348 8.802 1.2617 1.3915 -0.3386 +59681TIP3 OH289105 7.751 10.708 11.780 -0.3798 0.4877 0.4094 +59681TIP3 H189106 7.718 10.621 11.804 -1.3029 0.0316 -2.1595 +59681TIP3 H289107 7.789 10.695 11.693 -0.1587 2.5889 0.1557 +59682TIP3 OH289108 4.176 7.363 13.596 -0.3626 -0.2994 -0.4041 +59682TIP3 H189109 4.114 7.432 13.621 0.4367 0.4194 -0.3453 +59682TIP3 H289110 4.160 7.351 13.502 1.1112 1.7181 -0.9818 +59683TIP3 OH289111 5.255 7.607 13.479 0.4536 -0.0292 -0.1567 +59683TIP3 H189112 5.332 7.555 13.504 0.9303 -0.3246 -2.0756 +59683TIP3 H289113 5.229 7.572 13.394 -2.5731 -0.7529 0.9216 +59684TIP3 OH289114 5.423 7.615 12.560 0.0801 0.3698 -0.2967 +59684TIP3 H189115 5.488 7.558 12.518 0.0310 0.4108 -0.4305 +59684TIP3 H289116 5.455 7.703 12.544 0.2157 0.3750 0.0105 +59685TIP3 OH289117 2.246 1.519 9.071 -0.5027 -0.2265 0.1552 +59685TIP3 H189118 2.304 1.503 9.145 -1.9328 -3.2066 0.7945 +59685TIP3 H289119 2.294 1.487 8.995 -0.6747 -1.1861 0.4448 +59686TIP3 OH289120 0.965 9.464 9.795 0.4544 -0.3408 0.1669 +59686TIP3 H189121 0.906 9.388 9.787 -1.3348 0.9536 0.4083 +59686TIP3 H289122 0.997 9.478 9.706 0.0629 -0.8108 -0.0538 +59687TIP3 OH289123 9.584 5.052 13.119 0.0481 0.5452 0.1524 +59687TIP3 H189124 9.521 4.981 13.131 2.4461 -1.5952 0.9269 +59687TIP3 H289125 9.609 5.046 13.027 0.0964 0.5190 0.1671 +59688TIP3 OH289126 3.909 0.075 12.972 0.3282 -0.2842 0.1003 +59688TIP3 H189127 3.935 0.105 12.885 0.4437 -1.1815 -0.1788 +59688TIP3 H289128 3.942 -0.014 12.978 -2.1882 -1.3137 -0.0714 +59689TIP3 OH289129 4.449 2.421 9.277 0.1934 0.2009 -0.4464 +59689TIP3 H189130 4.524 2.396 9.330 -0.2887 2.3309 1.3728 +59689TIP3 H289131 4.373 2.385 9.323 -0.0966 0.5092 -0.6740 +59690TIP3 OH289132 0.096 4.492 12.470 -0.2831 0.0472 -0.1148 +59690TIP3 H189133 0.155 4.505 12.544 0.5807 1.1638 -0.9730 +59690TIP3 H289134 0.012 4.525 12.500 -0.7530 -2.3001 1.4091 +59691TIP3 OH289135 3.133 9.720 13.504 -0.1579 -0.4429 -0.5197 +59691TIP3 H189136 3.179 9.746 13.424 0.4883 0.7021 0.1867 +59691TIP3 H289137 3.140 9.796 13.562 -2.4261 -0.4632 -0.1238 +59692TIP3 OH289138 7.618 0.552 10.764 0.0154 0.2045 -0.4595 +59692TIP3 H189139 7.589 0.518 10.849 0.7097 -1.7283 -0.9586 +59692TIP3 H289140 7.713 0.556 10.771 -0.0113 1.5777 -0.6237 +59693TIP3 OH289141 10.689 0.471 15.122 0.6638 0.1468 0.1199 +59693TIP3 H189142 10.739 0.527 15.182 -0.4920 -0.7318 1.9889 +59693TIP3 H289143 10.694 0.383 15.161 2.1488 -1.0725 -2.5469 +59694TIP3 OH289144 1.883 5.838 12.446 -0.2819 -0.1478 0.5619 +59694TIP3 H189145 1.936 5.802 12.517 -1.7896 -3.6056 0.1541 +59694TIP3 H289146 1.910 5.790 12.368 -2.6045 -0.6617 -0.0183 +59695TIP3 OH289147 10.153 3.697 9.845 -0.7509 0.1712 0.1748 +59695TIP3 H189148 10.091 3.625 9.827 0.9806 -1.2207 -0.5287 +59695TIP3 H289149 10.216 3.660 9.907 -0.2113 1.3196 0.3364 +59696TIP3 OH289150 9.416 7.639 9.056 -0.8440 -0.2263 0.1033 +59696TIP3 H189151 9.478 7.583 9.104 -0.8251 1.2484 1.9184 +59696TIP3 H289152 9.412 7.601 8.969 1.6203 -1.1547 0.3130 +59697TIP3 OH289153 7.314 10.281 10.884 0.8172 -0.1607 -0.2618 +59697TIP3 H189154 7.292 10.371 10.908 0.5665 -0.2330 -0.2234 +59697TIP3 H289155 7.289 10.274 10.792 -0.4339 -0.6020 0.1012 +59698TIP3 OH289156 8.368 10.658 14.264 -0.2894 -0.0740 -0.5484 +59698TIP3 H189157 8.357 10.590 14.331 -1.6311 0.5983 -0.0638 +59698TIP3 H289158 8.437 10.623 14.207 -0.9960 -1.8841 -0.3732 +59699TIP3 OH289159 3.238 3.185 14.897 0.2779 0.2115 -0.3234 +59699TIP3 H189160 3.260 3.093 14.883 1.8354 0.4255 0.4224 +59699TIP3 H289161 3.179 3.185 14.972 0.0118 -0.2046 -0.5331 +59700TIP3 OH289162 6.272 3.432 13.861 0.1528 -0.1259 -0.2564 +59700TIP3 H189163 6.326 3.393 13.792 -0.1406 0.3076 -0.7298 +59700TIP3 H289164 6.285 3.526 13.852 -1.1528 0.0242 -0.7688 +59701TIP3 OH289165 0.350 7.851 12.372 0.2039 -0.0456 0.1253 +59701TIP3 H189166 0.384 7.763 12.388 1.3846 0.0314 -1.6854 +59701TIP3 H289167 0.423 7.910 12.389 0.0982 0.3807 -0.8029 +59702TIP3 OH289168 4.578 5.970 12.235 0.2010 -0.1151 -0.3454 +59702TIP3 H189169 4.622 6.001 12.314 2.2046 -0.3615 -1.2946 +59702TIP3 H289170 4.645 5.974 12.167 -1.0558 -1.2491 -1.7291 +59703TIP3 OH289171 9.916 7.558 7.221 0.2772 -0.4468 -0.1874 +59703TIP3 H189172 9.972 7.594 7.152 0.0512 0.9324 0.3111 +59703TIP3 H289173 9.853 7.628 7.240 -0.1278 -1.0770 0.8861 +59704TIP3 OH289174 8.549 3.940 10.300 0.0757 -0.3753 0.8184 +59704TIP3 H189175 8.495 3.936 10.380 -0.0123 2.2159 0.9796 +59704TIP3 H289176 8.487 3.960 10.230 0.3949 -0.8155 0.4052 +59705TIP3 OH289177 11.319 2.967 9.329 -0.5135 -0.7710 -0.2057 +59705TIP3 H189178 11.372 2.899 9.369 -0.8573 0.4102 2.4957 +59705TIP3 H289179 11.244 2.920 9.292 -1.0519 -1.8885 2.1029 +59706TIP3 OH289180 0.810 7.498 14.188 0.2062 -0.1930 -0.5660 +59706TIP3 H189181 0.722 7.518 14.157 -0.4942 2.1712 2.4776 +59706TIP3 H289182 0.797 7.429 14.254 0.6816 -0.1338 -0.4067 +59707TIP3 OH289183 9.846 5.099 8.161 0.0180 0.3174 -0.0127 +59707TIP3 H189184 9.888 5.042 8.097 0.9487 1.1755 -0.1726 +59707TIP3 H289185 9.913 5.115 8.228 -0.2276 1.2184 0.0316 +59708TIP3 OH289186 10.008 10.501 10.939 0.9456 0.3127 0.5643 +59708TIP3 H189187 10.043 10.533 11.022 0.1317 -0.4336 1.2128 +59708TIP3 H289188 9.929 10.454 10.962 0.3268 0.6620 -0.7197 +59709TIP3 OH289189 4.144 2.278 10.403 -0.3867 -0.2775 -0.2309 +59709TIP3 H189190 4.156 2.190 10.440 -2.2879 -1.2942 -1.8587 +59709TIP3 H289191 4.211 2.284 10.336 -0.3030 -0.5192 -0.1730 +59710TIP3 OH289192 6.982 4.249 12.379 0.2253 -0.6873 -0.6817 +59710TIP3 H189193 7.000 4.340 12.357 -1.2091 -0.6302 -1.7976 +59710TIP3 H289194 6.908 4.252 12.439 2.4092 -0.9970 2.2254 +59711TIP3 OH289195 11.018 2.754 11.650 -0.0296 -0.3141 0.2825 +59711TIP3 H189196 10.953 2.762 11.720 -1.1085 2.2687 -0.8952 +59711TIP3 H289197 10.979 2.798 11.575 1.9867 -1.0686 -1.3129 +59712TIP3 OH289198 9.732 2.178 14.989 -0.3876 0.6265 -0.0639 +59712TIP3 H189199 9.686 2.095 14.978 0.7954 -0.1137 0.4516 +59712TIP3 H289200 9.680 2.241 14.938 -0.0598 -0.8781 -2.3983 +59713TIP3 OH289201 0.104 3.428 10.376 0.1189 -0.7511 -0.3222 +59713TIP3 H189202 0.017 3.450 10.408 0.4366 -0.0002 0.0616 +59713TIP3 H289203 0.106 3.333 10.374 -0.2587 -0.8071 0.9543 +59714TIP3 OH289204 10.636 7.529 9.025 0.8234 0.4264 0.1256 +59714TIP3 H189205 10.556 7.582 9.031 1.1282 1.0114 -0.7638 +59714TIP3 H289206 10.703 7.592 8.998 1.7282 0.0716 1.4890 +59715TIP3 OH289207 7.642 7.584 12.682 -0.3030 -0.4807 0.6987 +59715TIP3 H189208 7.625 7.538 12.600 0.6802 1.7183 -0.8435 +59715TIP3 H289209 7.736 7.604 12.679 -0.7459 1.9157 1.0525 +59716TIP3 OH289210 10.536 7.151 11.973 0.2843 -0.7394 -0.1747 +59716TIP3 H189211 10.597 7.217 11.941 -0.1666 -0.4302 -0.4150 +59716TIP3 H289212 10.451 7.196 11.974 -0.0860 -1.4065 -0.6636 +59717TIP3 OH289213 2.894 1.413 11.787 -0.4563 0.6459 -0.5030 +59717TIP3 H189214 2.817 1.358 11.779 -1.8023 2.5756 -1.5833 +59717TIP3 H289215 2.891 1.470 11.710 0.5239 2.5943 0.8220 +59718TIP3 OH289216 6.483 10.381 14.371 0.0887 0.2190 0.7832 +59718TIP3 H189217 6.509 10.433 14.447 -1.3584 1.1250 0.7058 +59718TIP3 H289218 6.485 10.442 14.298 -0.2229 -0.1978 0.4170 +59719TIP3 OH289219 10.425 11.528 12.178 -0.2354 -0.7059 -0.2170 +59719TIP3 H189220 10.474 11.599 12.136 0.7659 -0.6073 1.0448 +59719TIP3 H289221 10.439 11.541 12.272 -3.0562 -0.4252 0.2694 +59720TIP3 OH289222 9.171 9.474 9.148 0.0290 0.2832 -0.2864 +59720TIP3 H189223 9.153 9.551 9.202 0.0395 0.5215 -0.6190 +59720TIP3 H289224 9.267 9.467 9.147 0.0100 -0.1056 0.2565 +59721TIP3 OH289225 6.958 5.781 14.545 0.6613 -0.2503 0.1627 +59721TIP3 H189226 6.966 5.693 14.508 -0.6584 0.3551 -1.6838 +59721TIP3 H289227 7.028 5.831 14.504 -0.8706 0.4497 -1.7426 +59722TIP3 OH289228 4.129 2.043 10.779 -0.1653 -0.0062 -0.3560 +59722TIP3 H189229 4.204 2.042 10.719 0.9641 0.0727 1.0075 +59722TIP3 H289230 4.119 2.135 10.804 0.1167 -0.1807 0.4443 +59723TIP3 OH289231 9.899 11.142 12.187 -0.4744 -0.2019 -0.3461 +59723TIP3 H189232 9.847 11.064 12.205 -1.8753 0.4610 -1.3099 +59723TIP3 H289233 9.835 11.209 12.162 0.5649 1.6253 1.5365 +59724TIP3 OH289234 8.538 3.660 10.240 0.5117 -0.3435 0.1593 +59724TIP3 H189235 8.586 3.670 10.157 0.1889 -1.4280 -0.1880 +59724TIP3 H289236 8.540 3.746 10.280 0.6865 0.2067 -0.9823 +59725TIP3 OH289237 9.299 9.850 8.397 -0.2148 0.3819 0.4198 +59725TIP3 H189238 9.245 9.926 8.419 0.3862 1.2622 -0.9981 +59725TIP3 H289239 9.354 9.880 8.325 0.1984 -1.3412 -0.0217 +59726TIP3 OH289240 1.516 6.800 13.451 -0.1522 0.3559 0.2536 +59726TIP3 H189241 1.600 6.817 13.494 -1.4487 1.8904 2.3848 +59726TIP3 H289242 1.536 6.802 13.357 2.2365 0.2511 0.7052 +59727TIP3 OH289243 6.961 10.988 11.248 0.0168 0.0231 -0.3747 +59727TIP3 H189244 6.906 11.059 11.281 2.6840 1.9194 0.4203 +59727TIP3 H289245 6.923 10.908 11.284 -1.2823 1.3738 1.4205 +59728TIP3 OH289246 5.149 2.946 8.578 -0.4087 -0.3329 -0.1928 +59728TIP3 H189247 5.222 2.919 8.634 1.5334 3.1730 -0.7456 +59728TIP3 H289248 5.176 2.920 8.490 0.4871 1.3678 -0.4574 +59729TIP3 OH289249 1.241 10.394 6.637 0.2213 0.0640 0.8346 +59729TIP3 H189250 1.215 10.333 6.706 0.1621 -0.3650 0.4444 +59729TIP3 H289251 1.228 10.344 6.556 1.7779 0.0187 0.5927 +59730TIP3 OH289252 1.959 5.985 14.003 0.0738 -0.0059 0.1872 +59730TIP3 H189253 1.918 5.984 14.089 1.2945 -0.0394 0.8025 +59730TIP3 H289254 1.939 6.071 13.968 1.0944 0.7189 1.3069 +59731TIP3 OH289255 0.689 1.363 14.558 -0.5723 0.0337 0.1620 +59731TIP3 H189256 0.652 1.324 14.479 -0.7788 1.2384 -0.3460 +59731TIP3 H289257 0.782 1.344 14.552 -0.7437 -0.8864 0.2228 +59732TIP3 OH289258 10.567 6.363 14.070 0.2336 0.1265 -0.1978 +59732TIP3 H189259 10.516 6.443 14.080 0.4137 0.2588 -0.3430 +59732TIP3 H289260 10.645 6.389 14.022 0.3200 -0.1249 -0.1989 +59733TIP3 OH289261 9.441 0.158 12.968 -0.2275 -0.1320 -0.4702 +59733TIP3 H189262 9.386 0.175 12.891 0.4428 -0.4287 -1.0209 +59733TIP3 H289263 9.378 0.129 13.035 -0.7255 -0.7602 -1.1796 +59734TIP3 OH289264 3.847 0.248 14.476 0.2231 -0.1818 0.5887 +59734TIP3 H189265 3.889 0.327 14.443 -0.3523 -0.4060 -0.7509 +59734TIP3 H289266 3.887 0.234 14.562 0.3901 1.4949 0.8145 +59735TIP3 OH289267 4.271 9.391 8.816 0.1066 -0.6061 -0.0097 +59735TIP3 H189268 4.265 9.485 8.828 -2.3923 -0.5166 -1.2248 +59735TIP3 H289269 4.228 9.355 8.894 -2.4333 -0.5195 -1.2529 +59736TIP3 OH289270 10.476 2.844 11.269 0.6858 -0.2157 0.4976 +59736TIP3 H189271 10.512 2.904 11.334 0.3077 0.1125 0.4033 +59736TIP3 H289272 10.382 2.863 11.267 1.0232 1.7179 -2.0904 +59737TIP3 OH289273 0.015 7.887 12.046 0.0636 -0.1024 -0.6303 +59737TIP3 H189274 0.033 7.980 12.030 1.1046 -0.3303 -0.8343 +59737TIP3 H289275 0.020 7.878 12.141 0.5927 -0.0684 -0.6514 +59738TIP3 OH289276 6.501 6.718 8.916 0.0441 -0.4654 -0.0969 +59738TIP3 H189277 6.478 6.646 8.858 2.4401 -0.9291 -0.5945 +59738TIP3 H289278 6.455 6.794 8.881 -1.8402 -1.5328 -0.0758 +59739TIP3 OH289279 1.889 4.991 8.484 -0.1888 -0.4611 -0.3541 +59739TIP3 H189280 1.948 4.991 8.560 -0.6775 0.3481 0.0425 +59739TIP3 H289281 1.869 4.898 8.470 -0.2490 -0.6161 0.6415 +59740TIP3 OH289282 3.051 6.968 14.066 -0.2398 -0.1389 -0.4298 +59740TIP3 H189283 3.106 6.899 14.030 -2.5868 -2.2183 -0.2795 +59740TIP3 H289284 3.026 7.021 13.990 -0.7498 -1.2199 -1.0288 +59741TIP3 OH289285 8.840 0.877 9.604 0.0538 -0.1857 0.2402 +59741TIP3 H189286 8.747 0.878 9.581 -0.5567 -3.9443 1.7708 +59741TIP3 H289287 8.849 0.946 9.670 -1.1997 1.3535 -1.1175 +59742TIP3 OH289288 7.858 4.443 14.287 -0.2676 0.1462 0.2640 +59742TIP3 H189289 7.842 4.380 14.217 1.8240 0.9477 -1.0105 +59742TIP3 H289290 7.910 4.394 14.351 -1.7348 -0.4289 1.0748 +59743TIP3 OH289291 10.028 8.467 10.133 -0.5337 0.1756 0.6398 +59743TIP3 H189292 9.989 8.380 10.132 -0.7359 0.2674 -0.3755 +59743TIP3 H289293 10.116 8.454 10.099 -0.3652 0.2897 1.0202 +59744TIP3 OH289294 4.639 8.674 12.535 -0.3307 -0.4340 -0.2462 +59744TIP3 H189295 4.733 8.666 12.555 -0.2941 0.8595 0.1512 +59744TIP3 H289296 4.614 8.759 12.570 -1.1424 0.2714 -2.4301 +59745TIP3 OH289297 3.361 8.909 13.219 -0.4608 -0.2984 -0.0861 +59745TIP3 H189298 3.329 8.855 13.146 2.0845 -1.3868 -0.5106 +59745TIP3 H289299 3.441 8.949 13.185 -0.5696 1.1759 1.3266 +59746TIP3 OH289300 10.187 8.723 13.849 0.4180 -0.0025 0.0906 +59746TIP3 H189301 10.153 8.811 13.831 -1.4795 -0.6069 0.4655 +59746TIP3 H289302 10.141 8.666 13.787 -2.2441 -1.3789 3.0405 +59747TIP3 OH289303 10.017 0.131 10.398 -0.1508 -0.5866 -0.2325 +59747TIP3 H189304 9.924 0.135 10.421 -0.2270 -3.7323 0.4055 +59747TIP3 H289305 10.020 0.076 10.320 1.1153 0.5098 -0.9954 +59748TIP3 OH289306 2.367 8.673 13.203 -0.0165 0.0685 -0.6961 +59748TIP3 H189307 2.457 8.645 13.223 0.3452 1.6308 -0.0074 +59748TIP3 H289308 2.344 8.731 13.275 -1.5310 -0.1710 -0.9703 +59749TIP3 OH289309 8.592 5.965 12.141 0.3786 0.3001 -0.3754 +59749TIP3 H189310 8.499 5.987 12.139 0.3486 0.2483 0.1521 +59749TIP3 H289311 8.612 5.934 12.053 -0.0470 0.5365 -0.5565 +59750TIP3 OH289312 1.062 4.518 8.766 0.6792 0.1223 0.2330 +59750TIP3 H189313 0.978 4.562 8.760 0.8966 0.2747 -2.9502 +59750TIP3 H289314 1.041 4.425 8.768 0.4289 0.1648 -0.3871 +59751TIP3 OH289315 4.566 0.201 8.726 0.5160 -0.0379 0.1759 +59751TIP3 H189316 4.482 0.219 8.684 -0.3413 -2.1032 0.8815 +59751TIP3 H289317 4.574 0.269 8.793 -0.7568 0.0237 0.3004 +59752TIP3 OH289318 8.588 0.199 11.984 -0.7874 0.0118 -0.1694 +59752TIP3 H189319 8.501 0.233 11.964 -0.1650 0.9039 -1.5817 +59752TIP3 H289320 8.606 0.137 11.913 -0.0954 0.1887 -0.1533 +59753TIP3 OH289321 4.164 9.549 13.352 -0.6318 -0.3595 -0.5537 +59753TIP3 H189322 4.152 9.544 13.447 -0.5360 1.7024 -0.3855 +59753TIP3 H289323 4.150 9.460 13.322 0.2332 -1.2575 1.4887 +59754TIP3 OH289324 9.581 7.033 12.623 0.2031 0.6357 0.2018 +59754TIP3 H189325 9.621 7.065 12.542 1.6594 -1.2050 0.1270 +59754TIP3 H289326 9.520 6.966 12.595 -0.2522 0.9014 0.5573 +59755TIP3 OH289327 9.338 0.117 10.046 -0.1524 0.0224 0.0871 +59755TIP3 H189328 9.297 0.202 10.029 -0.7786 0.1048 1.7997 +59755TIP3 H289329 9.274 0.071 10.100 0.7395 -1.0448 0.2582 +59756TIP3 OH289330 4.927 8.191 10.592 -0.9621 0.8554 -0.1518 +59756TIP3 H189331 4.887 8.259 10.647 -1.2738 0.4584 0.1130 +59756TIP3 H289332 4.994 8.238 10.541 0.8854 0.8817 2.1421 +59757TIP3 OH289333 4.305 4.377 10.658 0.2739 -0.2596 0.1826 +59757TIP3 H189334 4.356 4.428 10.594 -0.0897 1.3090 1.0788 +59757TIP3 H289335 4.369 4.351 10.724 0.6672 -1.9550 -0.7914 +59758TIP3 OH289336 0.715 10.436 13.035 0.3648 -0.3157 -0.2509 +59758TIP3 H189337 0.801 10.408 13.004 1.1861 0.3267 1.3299 +59758TIP3 H289338 0.705 10.526 13.003 0.6282 -0.1168 0.2241 +59759TIP3 OH289339 9.211 6.695 8.196 0.2628 0.0417 0.0246 +59759TIP3 H189340 9.191 6.643 8.274 -0.5633 -1.7889 -1.3361 +59759TIP3 H289341 9.305 6.712 8.202 0.0124 1.0713 2.0320 +59760TIP3 OH289342 9.702 7.446 10.925 -0.0456 -0.2062 0.1169 +59760TIP3 H189343 9.639 7.409 10.863 0.1737 0.3573 -0.4407 +59760TIP3 H289344 9.732 7.527 10.884 -1.0519 0.9968 1.6193 +59761TIP3 OH289345 2.541 0.271 13.108 -0.4877 -0.3457 -0.7848 +59761TIP3 H189346 2.574 0.191 13.066 2.2393 0.9488 -1.3685 +59761TIP3 H289347 2.595 0.280 13.187 -0.0524 1.3654 -1.2340 +59762TIP3 OH289348 4.931 4.102 13.465 0.0994 0.0850 0.6021 +59762TIP3 H189349 4.896 4.189 13.446 1.8058 0.4363 -1.2322 +59762TIP3 H289350 4.898 4.047 13.395 0.7192 -0.2659 0.5787 +59763TIP3 OH289351 7.830 10.311 11.940 0.1055 0.5531 -0.2753 +59763TIP3 H189352 7.800 10.221 11.928 0.8105 0.4985 -1.7979 +59763TIP3 H289353 7.922 10.310 11.913 0.0007 1.8250 -0.7453 +59764TIP3 OH289354 5.080 9.875 11.593 0.1544 0.4752 -0.6911 +59764TIP3 H189355 5.030 9.799 11.625 -0.6996 0.3290 -2.2728 +59764TIP3 H289356 5.159 9.875 11.646 0.0484 -1.3676 -0.4554 +59765TIP3 OH289357 8.105 4.996 15.168 0.6422 -0.4790 0.5657 +59765TIP3 H189358 8.200 5.003 15.179 0.4066 0.7341 2.2193 +59765TIP3 H289359 8.072 4.984 15.257 -0.8431 0.4006 0.1677 +59766TIP3 OH289360 2.171 2.736 10.749 0.1019 -0.1343 0.0931 +59766TIP3 H189361 2.201 2.695 10.830 1.1630 0.6735 0.1488 +59766TIP3 H289362 2.091 2.689 10.725 -0.6087 0.0395 1.9601 +59767TIP3 OH289363 5.406 3.903 7.540 0.5510 -0.2539 -0.0720 +59767TIP3 H189364 5.327 3.924 7.491 0.2768 0.5608 0.7063 +59767TIP3 H289365 5.417 3.808 7.528 0.6614 -0.0473 -1.9240 +59768TIP3 OH289366 4.780 8.166 13.412 0.4000 -0.0102 0.0426 +59768TIP3 H189367 4.770 8.243 13.355 1.1540 0.9178 1.1183 +59768TIP3 H289368 4.766 8.091 13.354 -0.5507 0.9311 -0.9974 +59769TIP3 OH289369 5.964 10.334 9.164 0.0492 -0.1990 0.0885 +59769TIP3 H189370 5.889 10.362 9.216 1.2139 -0.1614 1.8493 +59769TIP3 H289371 5.997 10.415 9.125 0.3510 0.1254 0.9751 +59770TIP3 OH289372 10.792 2.023 9.617 1.0374 -0.5372 0.6835 +59770TIP3 H189373 10.715 2.079 9.610 1.1975 -0.3961 -0.0130 +59770TIP3 H289374 10.769 1.959 9.684 1.4038 1.2108 2.5501 +59771TIP3 OH289375 11.511 0.515 11.994 -0.1236 0.6375 0.3284 +59771TIP3 H189376 11.566 0.450 12.037 -0.7196 -0.4488 -0.4991 +59771TIP3 H289377 11.457 0.465 11.933 -0.1486 1.9713 -0.8119 +59772TIP3 OH289378 9.466 8.593 10.541 -0.6177 -0.9034 -0.1720 +59772TIP3 H189379 9.395 8.631 10.593 0.3203 0.3979 0.2205 +59772TIP3 H289380 9.533 8.568 10.605 0.2051 -0.0359 -0.6626 +59773TIP3 OH289381 7.267 11.558 8.429 -0.1587 -0.1862 0.3347 +59773TIP3 H189382 7.287 11.508 8.350 -1.9563 -0.9504 0.3197 +59773TIP3 H289383 7.331 11.630 8.428 -0.4253 0.1141 -2.0673 +59774TIP3 OH289384 10.563 3.083 12.534 0.5507 0.2138 0.7662 +59774TIP3 H189385 10.561 3.001 12.485 0.0876 1.1350 -0.8740 +59774TIP3 H289386 10.641 3.128 12.502 1.3108 0.0379 2.3299 +59775TIP3 OH289387 11.247 2.020 10.620 -0.0161 0.2207 0.0738 +59775TIP3 H189388 11.280 2.014 10.710 -0.3589 0.5343 0.2219 +59775TIP3 H289389 11.153 2.031 10.630 0.2532 3.9366 -0.1914 +59776TIP3 OH289390 10.994 2.701 9.673 0.2843 -0.1398 -0.4872 +59776TIP3 H189391 10.902 2.678 9.688 0.1002 0.4261 -0.7188 +59776TIP3 H289392 11.038 2.617 9.662 -0.0424 -0.4671 0.5187 +59777TIP3 OH289393 0.848 8.196 12.329 -0.5329 0.0299 -0.4994 +59777TIP3 H189394 0.795 8.248 12.389 -0.6115 0.5960 -1.0448 +59777TIP3 H289395 0.790 8.180 12.254 -0.0702 0.3446 -0.9398 +59778TIP3 OH289396 4.608 3.779 11.536 0.2501 -0.3320 -0.4322 +59778TIP3 H189397 4.577 3.718 11.470 1.0869 0.1794 -1.3274 +59778TIP3 H289398 4.604 3.865 11.494 -2.2294 0.4878 1.2658 +59779TIP3 OH289399 0.569 8.786 13.031 0.0811 -0.5267 -0.0150 +59779TIP3 H189400 0.563 8.857 12.968 1.3115 -1.0106 -0.7077 +59779TIP3 H289401 0.493 8.731 13.012 0.4406 -0.6691 -1.0859 +59780TIP3 OH289402 8.051 1.121 8.522 -0.6090 -0.1607 0.2029 +59780TIP3 H189403 8.039 1.027 8.510 1.1668 -0.4468 0.3825 +59780TIP3 H289404 7.963 1.154 8.543 -0.9929 -2.0511 1.9126 +59781TIP3 OH289405 4.331 3.456 8.634 -0.1826 0.0282 0.1703 +59781TIP3 H189406 4.333 3.477 8.727 2.1320 0.2860 0.1061 +59781TIP3 H289407 4.299 3.536 8.592 -1.4031 -0.1486 0.7229 +59782TIP3 OH289408 7.723 7.097 10.541 -0.2730 -0.2738 -0.7412 +59782TIP3 H189409 7.642 7.045 10.546 -1.1233 0.8770 -1.9752 +59782TIP3 H289410 7.728 7.125 10.450 1.2189 0.1835 -0.5462 +59783TIP3 OH289411 9.556 10.641 9.289 0.3488 0.4699 0.9573 +59783TIP3 H189412 9.636 10.652 9.341 1.2011 3.8335 -0.7420 +59783TIP3 H289413 9.564 10.707 9.220 -1.6992 -2.2570 -2.2028 +59784TIP3 OH289414 7.700 3.389 11.243 -0.0069 0.1733 0.3738 +59784TIP3 H189415 7.684 3.380 11.149 0.5886 -0.3697 0.3176 +59784TIP3 H289416 7.614 3.375 11.283 0.1072 -1.9456 0.0335 +59785TIP3 OH289417 3.016 1.658 8.327 -0.2184 -0.0540 0.8140 +59785TIP3 H189418 3.103 1.693 8.308 -1.1915 2.9080 1.4039 +59785TIP3 H289419 3.031 1.595 8.398 1.3990 0.7022 1.1969 +59786TIP3 OH289420 2.268 1.761 11.184 -0.7991 0.0919 0.2099 +59786TIP3 H189421 2.203 1.825 11.213 -0.2093 0.7944 0.0171 +59786TIP3 H289422 2.328 1.752 11.258 -2.6080 -2.6819 1.5118 +59787TIP3 OH289423 8.388 10.310 11.617 0.2041 0.2052 -0.0446 +59787TIP3 H189424 8.301 10.340 11.644 0.6574 0.4733 1.2356 +59787TIP3 H289425 8.373 10.256 11.540 -0.9791 1.1200 -0.4912 +59788TIP3 OH289426 1.882 0.167 12.543 -0.0184 -0.5467 0.0582 +59788TIP3 H189427 1.854 0.141 12.455 1.1964 -0.7781 -0.2769 +59788TIP3 H289428 1.872 0.263 12.544 2.5909 -0.1843 -1.3419 +59789TIP3 OH289429 3.287 3.039 10.064 0.0285 0.0819 0.4814 +59789TIP3 H189430 3.223 3.056 9.995 0.3366 1.8686 0.5665 +59789TIP3 H289431 3.235 3.023 10.143 -0.3169 -0.4946 0.1399 +59790TIP3 OH289432 0.834 0.444 12.943 0.0280 -0.2359 0.4789 +59790TIP3 H189433 0.753 0.439 12.892 -1.1808 1.0265 2.1599 +59790TIP3 H289434 0.887 0.508 12.897 -0.1182 -0.7046 -0.3689 +59791TIP3 OH289435 6.918 10.857 9.894 0.0794 0.2664 0.0094 +59791TIP3 H189436 6.977 10.842 9.821 -1.9509 -1.2816 -1.4475 +59791TIP3 H289437 6.923 10.951 9.911 0.5260 0.6960 -2.2130 +59792TIP3 OH289438 6.654 1.466 8.282 0.3217 -0.7151 -0.1369 +59792TIP3 H189439 6.591 1.518 8.332 0.1431 -1.3137 0.2722 +59792TIP3 H289440 6.677 1.521 8.207 -0.9066 -0.5979 -0.4456 +59793TIP3 OH289441 8.283 6.229 10.085 -0.1299 0.6490 -0.0217 +59793TIP3 H189442 8.371 6.265 10.095 1.1679 -1.9343 -1.0896 +59793TIP3 H289443 8.263 6.240 9.992 -0.3932 0.1007 -0.0340 +59794TIP3 OH289444 10.253 0.255 12.006 0.4844 0.2236 0.1690 +59794TIP3 H189445 10.253 0.283 12.097 1.4825 0.9735 -0.0402 +59794TIP3 H289446 10.247 0.160 12.010 0.7356 0.2359 1.0313 +59795TIP3 OH289447 3.899 4.835 8.794 -0.1531 0.4970 -0.8620 +59795TIP3 H189448 3.882 4.743 8.813 1.4797 0.2714 -0.3123 +59795TIP3 H289449 3.832 4.883 8.844 -0.5204 -0.3622 -0.5151 +59796TIP3 OH289450 8.726 11.324 9.382 -0.5269 0.0648 0.2181 +59796TIP3 H189451 8.701 11.231 9.387 1.1016 -0.4427 -0.2420 +59796TIP3 H289452 8.792 11.327 9.313 -1.3267 1.7793 -0.5217 +59797TIP3 OH289453 5.583 1.343 11.902 0.5543 0.1652 0.5132 +59797TIP3 H189454 5.631 1.261 11.916 -0.7417 -0.7126 0.0644 +59797TIP3 H289455 5.578 1.384 11.988 2.2160 0.3613 0.5379 +59798TIP3 OH289456 7.620 9.210 11.959 0.1927 0.5249 0.1806 +59798TIP3 H189457 7.605 9.270 12.032 0.4892 0.2697 0.4536 +59798TIP3 H289458 7.680 9.144 11.994 0.6243 0.5983 -0.3951 +59799TIP3 OH289459 10.041 9.928 15.016 -0.4506 -0.1366 -0.1896 +59799TIP3 H189460 10.122 9.896 14.977 0.2029 -0.0043 1.0231 +59799TIP3 H289461 10.013 9.858 15.075 -1.3060 -0.2412 -0.6976 +59800TIP3 OH289462 2.390 3.226 12.721 -0.0169 0.1803 0.4090 +59800TIP3 H189463 2.461 3.197 12.663 -0.6128 -0.1154 -0.1913 +59800TIP3 H289464 2.351 3.144 12.754 -0.2221 0.3348 0.5543 +59801TIP3 OH289465 9.145 5.120 13.117 0.4024 -0.2394 -0.3840 +59801TIP3 H189466 9.060 5.136 13.076 -0.0433 -2.1204 -0.2990 +59801TIP3 H289467 9.198 5.081 13.047 0.4986 -0.9963 0.0977 +59802TIP3 OH289468 11.104 5.737 13.080 0.6281 0.0531 0.2944 +59802TIP3 H189469 11.119 5.667 13.016 -0.2710 -0.7895 0.9900 +59802TIP3 H289470 11.131 5.817 13.034 1.6469 -0.7299 -0.5200 +59803TIP3 OH289471 3.975 3.174 14.429 0.1704 -0.0644 0.2501 +59803TIP3 H189472 3.975 3.079 14.424 1.0972 -0.0638 0.2107 +59803TIP3 H289473 4.038 3.202 14.363 -0.5004 0.6068 -0.1320 +59804TIP3 OH289474 5.986 6.586 15.405 -0.0366 0.3196 -0.4173 +59804TIP3 H189475 6.000 6.501 15.446 0.2305 0.0846 -0.9845 +59804TIP3 H289476 5.893 6.585 15.380 -0.1104 0.3196 -0.1429 +59805TIP3 OH289477 3.294 2.183 11.182 0.5353 -0.2890 -0.1035 +59805TIP3 H189478 3.342 2.218 11.107 -0.8483 0.3917 -0.7204 +59805TIP3 H289479 3.210 2.154 11.144 0.5211 -1.6303 0.8861 +59806TIP3 OH289480 11.319 5.103 10.296 -0.4131 -0.0657 -0.0715 +59806TIP3 H189481 11.318 5.067 10.385 0.5032 0.3894 0.1298 +59806TIP3 H289482 11.379 5.177 10.301 -1.0290 0.5034 -0.8680 +59807TIP3 OH289483 0.484 9.374 11.510 -0.3166 0.2284 -0.2779 +59807TIP3 H189484 0.454 9.458 11.542 0.0507 0.3138 -0.1501 +59807TIP3 H289485 0.501 9.322 11.589 -0.9772 -0.1239 -0.3597 +59808TIP3 OH289486 3.963 6.149 9.176 0.2753 0.3317 0.1687 +59808TIP3 H189487 4.027 6.100 9.228 1.0642 -0.8726 -1.8293 +59808TIP3 H289488 3.895 6.086 9.155 -0.0483 0.8018 -0.2198 +59809TIP3 OH289489 6.882 1.654 9.473 0.0339 0.1772 -0.3875 +59809TIP3 H189490 6.922 1.574 9.437 1.2151 0.7825 -0.4548 +59809TIP3 H289491 6.852 1.628 9.560 1.3284 -0.1018 0.0045 +59810TIP3 OH289492 0.641 3.331 14.991 -0.3147 -0.0659 0.0553 +59810TIP3 H189493 0.712 3.308 15.050 -0.2880 -1.8359 -0.6101 +59810TIP3 H289494 0.635 3.258 14.930 -0.1098 1.8253 -2.3952 +59811TIP3 OH289495 10.464 2.482 8.370 -0.2759 0.1530 0.5886 +59811TIP3 H189496 10.382 2.520 8.338 0.3343 -0.6802 -2.2829 +59811TIP3 H289497 10.437 2.424 8.441 -1.9976 0.8470 0.5721 +59812TIP3 OH289498 9.039 6.330 9.621 -0.2459 0.0028 -0.2115 +59812TIP3 H189499 9.047 6.295 9.532 0.1647 1.7683 -0.9121 +59812TIP3 H289500 8.964 6.390 9.616 -0.9626 -0.7526 0.9551 +59813TIP3 OH289501 8.837 11.405 13.810 -0.2274 -0.2452 0.4040 +59813TIP3 H189502 8.849 11.346 13.885 2.4245 1.4973 1.5040 +59813TIP3 H289503 8.926 11.423 13.780 -0.9372 2.7700 -0.1575 +59814TIP3 OH289504 1.829 3.269 14.377 0.1361 -0.1793 0.3611 +59814TIP3 H189505 1.908 3.238 14.335 0.2046 -0.8130 0.9370 +59814TIP3 H289506 1.838 3.364 14.378 1.3275 -0.2762 1.2401 +59815TIP3 OH289507 10.018 6.187 13.170 -0.3369 0.2447 0.2707 +59815TIP3 H189508 9.961 6.117 13.137 -1.5649 1.3427 -0.0319 +59815TIP3 H289509 10.065 6.218 13.092 -1.3427 1.1253 -0.0104 +59816TIP3 OH289510 9.097 8.791 12.357 0.5945 0.1252 -0.2916 +59816TIP3 H189511 9.176 8.742 12.334 1.1604 0.9324 -0.0931 +59816TIP3 H289512 9.025 8.733 12.331 1.1890 0.5448 -3.1527 +59817TIP3 OH289513 3.478 6.712 15.257 -0.2980 -0.0753 0.5757 +59817TIP3 H189514 3.416 6.686 15.325 -1.0699 0.5352 0.1229 +59817TIP3 H289515 3.549 6.756 15.305 -1.5693 1.7455 0.8971 +59818TIP3 OH289516 1.568 2.720 8.219 0.0371 -0.5113 0.8245 +59818TIP3 H189517 1.590 2.793 8.277 -0.2737 0.0702 0.2301 +59818TIP3 H289518 1.588 2.753 8.131 -2.3225 -0.2626 0.3125 +59819TIP3 OH289519 10.864 0.611 15.289 0.3195 0.0908 0.4406 +59819TIP3 H189520 10.946 0.647 15.322 0.1712 1.4614 -0.6188 +59819TIP3 H289521 10.804 0.615 15.364 1.1060 -0.6189 1.1251 +59820TIP3 OH289522 8.507 0.062 10.982 0.4976 0.5893 -0.3600 +59820TIP3 H189523 8.548 0.009 11.051 -0.1396 0.0715 -0.3803 +59820TIP3 H289524 8.578 0.081 10.921 1.1077 1.1631 0.4939 +59821TIP3 OH289525 3.212 3.364 12.956 0.7356 -0.0091 -0.0878 +59821TIP3 H189526 3.190 3.435 13.016 0.2645 0.6017 -0.9710 +59821TIP3 H289527 3.148 3.370 12.886 0.8219 -1.1743 -0.2965 +59822TIP3 OH289528 4.455 3.234 10.613 0.2113 0.6283 0.1752 +59822TIP3 H189529 4.368 3.213 10.646 0.4656 0.6702 0.9089 +59822TIP3 H289530 4.491 3.151 10.583 0.3155 0.4196 0.8572 +59823TIP3 OH289531 9.535 1.335 8.708 -0.1542 0.0959 0.6968 +59823TIP3 H189532 9.549 1.411 8.652 -1.9518 0.3713 0.5692 +59823TIP3 H289533 9.623 1.310 8.736 0.8222 0.0279 -2.0905 +59824TIP3 OH289534 5.078 0.129 7.303 0.3557 -0.0620 -0.2533 +59824TIP3 H189535 5.015 0.059 7.320 -0.4168 0.8198 0.6731 +59824TIP3 H289536 5.088 0.131 7.208 -1.0981 -0.1527 -0.4246 +59825TIP3 OH289537 10.219 3.857 12.962 0.0566 -0.0304 0.1042 +59825TIP3 H189538 10.261 3.939 12.936 -0.3313 0.0966 -0.1360 +59825TIP3 H289539 10.136 3.884 13.001 0.0400 -0.2959 0.2559 +59826TIP3 OH289540 4.858 8.401 13.577 -0.7158 0.2884 0.6137 +59826TIP3 H189541 4.921 8.359 13.635 -1.2655 -1.9286 -0.2769 +59826TIP3 H289542 4.838 8.334 13.511 -1.2188 2.1751 -1.2838 +59827TIP3 OH289543 3.903 2.538 14.091 -0.0823 -0.2717 0.0604 +59827TIP3 H189544 3.977 2.479 14.082 0.8284 0.3579 2.7006 +59827TIP3 H289545 3.828 2.481 14.107 0.0182 -0.8468 -1.3779 +59828TIP3 OH289546 1.085 1.366 9.521 -0.1946 0.3729 0.5541 +59828TIP3 H189547 1.057 1.281 9.554 -0.2518 0.8219 1.7045 +59828TIP3 H289548 1.168 1.383 9.565 -0.4279 1.1237 0.7339 +59829TIP3 OH289549 10.271 10.445 11.969 0.1542 0.2800 0.2497 +59829TIP3 H189550 10.261 10.456 12.064 -2.3458 -0.1613 0.0981 +59829TIP3 H289551 10.339 10.378 11.960 1.3088 1.1815 1.6486 +59830TIP3 OH289552 2.277 5.390 11.927 -0.0010 -0.3110 0.3367 +59830TIP3 H189553 2.194 5.344 11.913 0.0697 -0.2436 -0.3373 +59830TIP3 H289554 2.343 5.320 11.929 0.1504 -0.2373 -1.0412 +59831TIP3 OH289555 4.354 0.147 11.741 0.0238 0.1516 0.0802 +59831TIP3 H189556 4.419 0.163 11.810 1.0726 -0.4147 -0.7366 +59831TIP3 H289557 4.295 0.082 11.778 -0.0491 0.6156 0.8120 +59832TIP3 OH289558 8.416 1.125 9.604 0.0027 -0.9136 0.9344 +59832TIP3 H189559 8.355 1.150 9.673 -1.9250 -3.3422 0.2728 +59832TIP3 H289560 8.400 1.188 9.534 1.0941 0.8105 2.1404 +59833TIP3 OH289561 1.227 2.658 14.225 -0.4464 -0.2070 0.1183 +59833TIP3 H189562 1.304 2.702 14.260 0.5890 -0.5261 -1.6543 +59833TIP3 H289563 1.251 2.565 14.224 -0.7549 -0.2878 -0.6383 +59834TIP3 OH289564 2.411 4.443 8.395 0.4504 0.7217 -0.0321 +59834TIP3 H189565 2.446 4.520 8.439 0.6132 0.8880 -0.4395 +59834TIP3 H289566 2.339 4.414 8.450 0.7179 0.8599 0.3926 +59835TIP3 OH289567 11.353 2.015 13.039 0.0754 0.2281 0.6699 +59835TIP3 H189568 11.442 2.015 13.003 0.6752 1.8013 2.0164 +59835TIP3 H289569 11.306 2.079 12.985 0.4228 1.1026 1.3788 +59836TIP3 OH289570 7.565 0.909 15.332 0.1443 -0.3524 0.2943 +59836TIP3 H189571 7.592 0.818 15.314 3.6520 0.3502 1.2533 +59836TIP3 H289572 7.573 0.952 15.247 -0.6379 -0.7211 0.0226 +59837TIP3 OH289573 3.102 4.592 12.224 0.0976 -0.0230 0.3222 +59837TIP3 H189574 3.035 4.561 12.163 0.7061 0.8002 -0.8012 +59837TIP3 H289575 3.086 4.543 12.304 -0.3067 -1.6409 -0.6992 +59838TIP3 OH289576 4.328 5.992 10.656 0.3001 0.2615 0.7443 +59838TIP3 H189577 4.397 5.935 10.623 -0.3723 0.0602 -0.3932 +59838TIP3 H289578 4.260 5.931 10.687 0.4882 0.4546 1.5434 +59839TIP3 OH289579 7.844 0.013 14.826 0.0809 0.0580 -0.1113 +59839TIP3 H189580 7.861 0.069 14.902 1.1560 0.3478 -0.5367 +59839TIP3 H289581 7.801 -0.064 14.862 -1.7036 1.2559 0.4607 +59840TIP3 OH289582 8.990 6.025 12.935 0.5097 -0.1203 0.3247 +59840TIP3 H189583 8.919 6.079 12.972 0.2238 0.7762 -1.4188 +59840TIP3 H289584 8.946 5.946 12.904 0.6839 -0.6792 1.4609 +59841TIP3 OH289585 2.708 10.583 12.539 -0.5973 -0.1417 -0.0254 +59841TIP3 H189586 2.801 10.593 12.515 -0.9248 -0.3810 -1.5073 +59841TIP3 H289587 2.708 10.580 12.635 0.5785 3.1027 0.1869 +59842TIP3 OH289588 1.774 2.772 11.038 -0.5117 -0.0502 0.4962 +59842TIP3 H189589 1.813 2.836 10.978 -1.8349 -0.8354 -1.3156 +59842TIP3 H289590 1.681 2.795 11.039 -1.1538 -2.2873 -0.7549 +59843TIP3 OH289591 5.122 3.919 9.705 0.5923 -0.6401 0.5672 +59843TIP3 H189592 5.054 3.965 9.656 -0.2744 -2.2753 0.1401 +59843TIP3 H289593 5.167 3.867 9.638 2.6970 0.8431 0.7408 +59844TIP3 OH289594 3.124 2.754 7.268 0.0073 -0.0043 -0.2854 +59844TIP3 H189595 3.060 2.820 7.293 -0.1754 -0.6824 1.1360 +59844TIP3 H289596 3.077 2.697 7.208 -0.7046 -0.4260 0.6462 +59845TIP3 OH289597 4.357 7.582 14.870 -0.1095 -0.4108 -0.3964 +59845TIP3 H189598 4.442 7.597 14.830 -0.1236 1.6376 0.2523 +59845TIP3 H289599 4.347 7.486 14.871 2.3620 -0.7126 -0.0871 +59846TIP3 OH289600 11.248 2.884 11.722 -0.6656 0.0066 0.1282 +59846TIP3 H189601 11.295 2.911 11.643 -0.1549 0.0391 0.4415 +59846TIP3 H289602 11.175 2.831 11.689 0.4578 -1.3283 -0.2886 +59847TIP3 OH289603 0.499 0.087 10.522 0.0193 0.1057 0.7652 +59847TIP3 H189604 0.524 0.033 10.447 0.6975 -0.1953 1.1961 +59847TIP3 H289605 0.573 0.080 10.582 0.5541 2.2458 0.4493 +59848TIP3 OH289606 5.069 4.491 7.923 -0.5193 0.1789 -0.1605 +59848TIP3 H189607 5.106 4.486 8.011 1.1775 -0.5614 -0.8687 +59848TIP3 H289608 5.096 4.577 7.891 0.4700 -0.2751 -0.5972 +59849TIP3 OH289609 6.301 0.958 14.782 0.0625 0.9289 -0.0484 +59849TIP3 H189610 6.283 1.049 14.804 1.6229 1.3315 -0.2989 +59849TIP3 H289611 6.329 0.918 14.865 -1.8736 0.2917 0.3560 +59850TIP3 OH289612 3.527 9.886 10.271 -0.7885 0.0745 0.6444 +59850TIP3 H189613 3.446 9.841 10.249 0.1470 -1.8744 0.9648 +59850TIP3 H289614 3.567 9.832 10.339 1.3437 0.3027 -0.3290 +59851TIP3 OH289615 7.989 2.775 9.095 0.6767 -0.1291 -0.2767 +59851TIP3 H189616 7.981 2.759 9.189 0.0713 -0.2043 -0.3385 +59851TIP3 H289617 8.061 2.837 9.088 -0.8559 1.8397 0.4628 +59852TIP3 OH289618 3.714 4.561 13.964 0.6412 -0.4591 -0.2494 +59852TIP3 H189619 3.739 4.473 13.939 -0.9575 -1.2070 0.6289 +59852TIP3 H289620 3.760 4.618 13.902 2.7261 -1.8039 -0.0345 +59853TIP3 OH289621 1.531 3.074 13.769 -0.3533 0.1079 -0.0209 +59853TIP3 H189622 1.601 3.139 13.772 -0.9948 0.8397 -0.5749 +59853TIP3 H289623 1.511 3.055 13.861 1.0028 -0.6072 0.1562 +59854TIP3 OH289624 3.578 8.310 14.481 -0.3887 0.2158 0.4245 +59854TIP3 H189625 3.543 8.341 14.397 -1.3324 -1.9676 -0.0652 +59854TIP3 H289626 3.538 8.367 14.547 0.1006 1.7506 -0.5422 +59855TIP3 OH289627 0.777 4.597 8.018 -0.0372 0.8005 0.3690 +59855TIP3 H189628 0.754 4.667 7.957 1.4142 0.2044 -0.9446 +59855TIP3 H289629 0.867 4.616 8.043 0.5066 -0.7528 -0.2888 +59856TIP3 OH289630 5.651 11.306 9.187 -0.0355 -0.1232 -0.2723 +59856TIP3 H189631 5.592 11.334 9.117 -3.2840 0.5840 2.5052 +59856TIP3 H289632 5.594 11.265 9.252 2.9627 -1.8138 1.5171 +59857TIP3 OH289633 7.140 11.264 11.927 0.1918 -0.3921 0.4986 +59857TIP3 H189634 7.178 11.183 11.894 -0.2769 -0.5278 0.2890 +59857TIP3 H289635 7.104 11.307 11.849 0.6287 0.1216 0.5737 +59858TIP3 OH289636 1.049 4.923 11.333 -0.3078 -0.6411 0.4537 +59858TIP3 H189637 1.120 4.897 11.391 -0.2352 -2.3252 -0.3471 +59858TIP3 H289638 0.986 4.966 11.392 0.8761 -0.0321 1.3343 +59859TIP3 OH289639 3.152 2.169 14.690 -0.4343 0.1303 0.0346 +59859TIP3 H189640 3.142 2.078 14.662 -2.1758 0.4025 -0.3723 +59859TIP3 H289641 3.246 2.186 14.684 0.1270 -2.0303 1.4180 +59860TIP3 OH289642 2.902 8.443 13.785 0.4717 -0.6743 0.0510 +59860TIP3 H189643 2.969 8.512 13.790 -1.8692 1.8924 -1.1677 +59860TIP3 H289644 2.899 8.407 13.874 1.7036 0.9111 0.7968 +59861TIP3 OH289645 7.905 6.293 9.977 0.2622 -0.4149 -0.1016 +59861TIP3 H189646 7.914 6.377 10.023 0.3321 0.1729 -1.1555 +59861TIP3 H289647 7.882 6.231 10.046 0.8079 0.3438 0.7973 +59862TIP3 OH289648 5.157 4.869 10.371 0.4015 -0.0573 0.4034 +59862TIP3 H189649 5.195 4.781 10.365 1.2043 0.3292 -0.3945 +59862TIP3 H289650 5.109 4.880 10.289 2.4790 1.2186 -0.7112 +59863TIP3 OH289651 8.369 2.672 11.886 -0.5326 0.1565 0.3194 +59863TIP3 H189652 8.435 2.702 11.948 0.1313 -0.0013 -0.2905 +59863TIP3 H289653 8.289 2.664 11.937 -0.5478 2.1654 0.6834 +59864TIP3 OH289654 5.321 3.973 11.391 -0.5596 0.2707 -0.3704 +59864TIP3 H189655 5.350 3.913 11.460 -0.9846 1.0868 0.5511 +59864TIP3 H289656 5.394 4.034 11.380 -0.9040 0.7875 0.1377 +59865TIP3 OH289657 8.313 9.828 10.706 -0.8911 -0.2999 -0.3088 +59865TIP3 H189658 8.350 9.740 10.714 -0.0920 0.0883 0.4540 +59865TIP3 H289659 8.387 9.883 10.681 -1.2565 0.2608 -0.1695 +59866TIP3 OH289660 10.546 1.005 13.384 0.3222 -0.1148 0.1190 +59866TIP3 H189661 10.527 1.081 13.440 -0.4506 -1.3475 1.6101 +59866TIP3 H289662 10.574 1.043 13.301 0.9758 1.7938 1.1562 +59867TIP3 OH289663 4.963 2.662 11.335 -0.6387 -0.2441 0.0695 +59867TIP3 H189664 4.979 2.725 11.405 1.3062 1.2318 -1.5897 +59867TIP3 H289665 4.870 2.674 11.314 -0.7288 0.8053 0.9639 +59868TIP3 OH289666 3.388 0.457 13.500 -0.2895 0.4960 0.1306 +59868TIP3 H189667 3.340 0.390 13.452 1.4238 -0.5588 -0.1613 +59868TIP3 H289668 3.323 0.494 13.560 -1.7957 0.0445 -1.1569 +59869TIP3 OH289669 5.224 1.865 10.259 -0.2714 0.2767 -0.3297 +59869TIP3 H189670 5.158 1.824 10.202 -1.5356 0.7196 0.7858 +59869TIP3 H289671 5.240 1.950 10.218 -1.2614 0.6441 0.0115 +59870TIP3 OH289672 8.909 9.561 14.625 1.1380 -0.2525 -0.6721 +59870TIP3 H189673 8.984 9.579 14.569 0.8761 -1.5036 -1.4646 +59870TIP3 H289674 8.938 9.583 14.713 2.5073 -0.9079 -0.9398 +59871TIP3 OH289675 3.043 6.793 13.790 0.4659 0.3254 0.3479 +59871TIP3 H189676 3.127 6.838 13.788 1.4742 -1.3486 1.6825 +59871TIP3 H289677 3.044 6.744 13.873 -2.6479 1.7600 1.3872 +59872TIP3 OH289678 8.361 4.783 14.615 -0.0673 -0.0788 -0.0034 +59872TIP3 H189679 8.277 4.822 14.590 0.4758 0.9678 -0.2333 +59872TIP3 H289680 8.365 4.795 14.710 -0.1967 -0.1880 0.0173 +59873TIP3 OH289681 1.126 11.089 13.934 0.1559 -0.4033 -0.0378 +59873TIP3 H189682 1.088 11.056 13.852 1.0125 0.5064 -0.8261 +59873TIP3 H289683 1.221 11.087 13.919 0.4928 -2.4928 1.8352 +59874TIP3 OH289684 0.594 10.255 13.968 0.3542 -0.3898 0.8075 +59874TIP3 H189685 0.516 10.297 13.932 -0.3211 -1.3380 1.1371 +59874TIP3 H289686 0.666 10.311 13.940 -0.2625 -0.4412 -0.9932 +59875TIP3 OH289687 10.353 5.663 11.821 0.2616 0.4607 0.6153 +59875TIP3 H189688 10.294 5.730 11.856 2.7273 2.1196 1.8929 +59875TIP3 H289689 10.358 5.597 11.891 0.0065 0.3685 0.5466 +59876TIP3 OH289690 0.313 2.809 8.687 -0.1930 0.5082 -0.0910 +59876TIP3 H189691 0.336 2.901 8.685 -0.4427 0.5640 -2.0668 +59876TIP3 H289692 0.217 2.808 8.692 -0.1610 0.3347 0.6136 +59877TIP3 OH289693 10.079 2.421 10.058 -0.3544 -0.2644 0.1661 +59877TIP3 H189694 10.021 2.356 10.020 -0.6768 2.2707 -4.4352 +59877TIP3 H289695 10.152 2.427 9.997 0.4366 2.5037 1.2038 +59878TIP3 OH289696 10.941 2.648 11.277 0.3353 -0.5136 0.3655 +59878TIP3 H189697 10.945 2.646 11.181 -1.8178 0.1057 0.2043 +59878TIP3 H289698 11.029 2.670 11.304 0.6261 0.9619 -1.5721 +59879TIP3 OH289699 9.273 9.527 12.914 0.4836 0.5626 -0.5693 +59879TIP3 H189700 9.287 9.515 13.008 0.3204 2.1538 -0.3131 +59879TIP3 H289701 9.356 9.499 12.874 1.0920 1.2326 0.1790 +59880TIP3 OH289702 5.593 0.863 12.127 -0.3503 0.3905 -0.8215 +59880TIP3 H189703 5.565 0.803 12.196 -1.0913 2.5712 0.9243 +59880TIP3 H289704 5.684 0.839 12.109 -0.1215 -0.2361 0.9648 +59881TIP3 OH289705 8.980 2.698 14.733 0.4116 -0.0831 -0.6255 +59881TIP3 H189706 8.903 2.685 14.789 0.7054 0.9516 0.0365 +59881TIP3 H289707 9.006 2.609 14.708 -0.2342 -0.5144 0.1871 +59882TIP3 OH289708 7.273 0.502 11.255 -0.3335 -0.0597 -0.2959 +59882TIP3 H189709 7.299 0.570 11.194 -1.5488 -0.2631 -1.0929 +59882TIP3 H289710 7.178 0.496 11.245 -0.3063 -1.6075 0.0111 +59883TIP3 OH289711 8.808 2.309 10.550 0.1242 -0.0913 0.1401 +59883TIP3 H189712 8.720 2.315 10.586 -0.5148 0.6079 -1.4705 +59883TIP3 H289713 8.864 2.350 10.616 -0.9296 0.7173 0.5531 +59884TIP3 OH289714 2.876 6.297 14.265 -0.2600 0.4691 0.0604 +59884TIP3 H189715 2.835 6.260 14.343 0.3026 -0.8530 -0.2422 +59884TIP3 H289716 2.860 6.391 14.271 -0.6088 0.3306 1.5291 +59885TIP3 OH289717 11.167 7.186 10.459 -0.0387 0.1301 0.5087 +59885TIP3 H189718 11.156 7.218 10.549 1.0347 0.2222 0.6194 +59885TIP3 H289719 11.136 7.257 10.404 2.0025 1.2869 0.7640 +59886TIP3 OH289720 3.517 3.596 15.646 -0.0663 0.2751 -0.1414 +59886TIP3 H189721 3.474 3.529 15.699 0.0096 1.8798 2.0839 +59886TIP3 H289722 3.610 3.575 15.651 -0.0051 0.7374 0.8914 +59887TIP3 OH289723 6.777 3.243 9.742 0.3569 -0.6435 -0.2648 +59887TIP3 H189724 6.729 3.263 9.822 -0.4003 -2.2816 -0.2648 +59887TIP3 H289725 6.858 3.294 9.749 0.7081 -1.3691 1.9834 +59888TIP3 OH289726 1.255 5.379 13.741 0.4475 0.2571 -0.2088 +59888TIP3 H189727 1.321 5.401 13.807 2.4099 1.1510 -2.3566 +59888TIP3 H289728 1.272 5.287 13.719 -0.4130 -0.1394 0.6779 +59889TIP3 OH289729 9.542 0.172 10.245 -0.1329 -0.1593 -0.1625 +59889TIP3 H189730 9.506 0.115 10.177 0.4499 1.2744 -1.7433 +59889TIP3 H289731 9.636 0.172 10.228 0.1908 -0.7571 1.4627 +59890TIP3 OH289732 9.188 4.288 9.808 -0.7017 0.2612 0.6448 +59890TIP3 H189733 9.128 4.215 9.793 -2.1122 1.4540 0.3290 +59890TIP3 H289734 9.273 4.246 9.824 -1.6158 -1.4682 1.1830 +59891TIP3 OH289735 6.068 10.672 10.774 -0.0142 -0.2820 -0.1098 +59891TIP3 H189736 6.018 10.743 10.815 -1.2759 -1.3982 0.3762 +59891TIP3 H289737 6.099 10.709 10.692 -1.3391 0.6019 -0.2570 +59892TIP3 OH289738 10.111 0.113 14.537 0.0257 0.2765 -0.3199 +59892TIP3 H189739 10.201 0.093 14.514 0.2288 -0.2628 0.8353 +59892TIP3 H289740 10.109 0.109 14.633 -1.1133 0.7596 -0.2991 +59893TIP3 OH289741 9.509 2.958 14.596 0.1497 0.2912 -0.6115 +59893TIP3 H189742 9.588 3.002 14.565 0.0779 1.4240 0.7086 +59893TIP3 H289743 9.502 2.983 14.688 0.3022 -2.8294 0.3544 +59894TIP3 OH289744 0.647 7.189 12.044 0.3832 0.6209 0.0297 +59894TIP3 H189745 0.561 7.187 12.086 -0.5726 0.8603 -1.8191 +59894TIP3 H289746 0.708 7.167 12.114 -1.2451 -0.3307 1.2313 +59895TIP3 OH289747 4.343 3.604 12.059 0.3904 0.1515 -0.0455 +59895TIP3 H189748 4.432 3.575 12.079 0.5009 1.5245 1.7021 +59895TIP3 H289749 4.346 3.699 12.070 -0.6877 0.5387 -2.5400 +59896TIP3 OH289750 0.499 4.467 11.572 -0.5688 -0.2199 0.4038 +59896TIP3 H189751 0.587 4.463 11.609 -1.2184 -0.5445 1.9559 +59896TIP3 H289752 0.505 4.417 11.490 0.8031 0.2280 0.2024 +59897TIP3 OH289753 4.297 11.028 13.751 -0.7151 -0.2678 -0.1134 +59897TIP3 H189754 4.353 11.099 13.783 -0.6580 -0.0128 -0.7713 +59897TIP3 H289755 4.281 10.974 13.828 -0.5472 0.3179 0.3389 +59898TIP3 OH289756 3.603 3.270 8.749 0.0208 0.0131 0.2814 +59898TIP3 H189757 3.553 3.333 8.803 -0.3012 -0.7768 0.9262 +59898TIP3 H289758 3.537 3.207 8.720 0.7319 -1.5416 1.8544 +59899TIP3 OH289759 7.247 8.391 14.202 -0.1421 0.1885 1.0077 +59899TIP3 H189760 7.217 8.439 14.280 -1.5034 2.2859 -0.6929 +59899TIP3 H289761 7.187 8.419 14.132 0.8550 -1.8252 -0.7657 +59900TIP3 OH289762 4.688 0.694 9.770 0.6557 0.1599 0.1447 +59900TIP3 H189763 4.655 0.712 9.858 1.2617 -2.4528 1.0061 +59900TIP3 H289764 4.611 0.697 9.714 0.0901 0.8528 0.9438 +59901TIP3 OH289765 5.712 9.034 10.566 0.0734 -0.7273 0.0006 +59901TIP3 H189766 5.656 8.958 10.584 -1.3104 0.6704 1.9372 +59901TIP3 H289767 5.658 9.090 10.509 0.2693 -0.2577 0.2741 +59902TIP3 OH289768 10.624 10.038 12.759 -0.0209 0.2303 0.0555 +59902TIP3 H189769 10.663 10.042 12.846 -0.4132 0.6766 0.2152 +59902TIP3 H289770 10.537 10.000 12.773 -0.4020 1.0464 -0.0182 +59903TIP3 OH289771 8.085 9.535 8.483 0.9956 0.0058 0.5946 +59903TIP3 H189772 8.079 9.537 8.387 -0.0805 1.5024 0.6502 +59903TIP3 H289773 8.040 9.615 8.511 0.7143 -0.7429 2.3866 +59904TIP3 OH289774 4.557 1.724 15.303 -0.8162 -0.1671 0.3641 +59904TIP3 H189775 4.628 1.661 15.291 -0.1065 1.0098 -2.3906 +59904TIP3 H289776 4.483 1.687 15.255 0.2634 1.8952 -3.3049 +59905TIP3 OH289777 3.637 11.099 14.104 -0.2510 0.3167 -0.2619 +59905TIP3 H189778 3.676 11.027 14.054 0.0842 0.5938 -0.3943 +59905TIP3 H289779 3.696 11.113 14.178 1.0637 2.1477 -1.5873 +59906TIP3 OH289780 4.914 0.568 11.934 -0.4539 -0.1645 1.0721 +59906TIP3 H189781 5.008 0.551 11.924 0.7079 3.4527 3.8245 +59906TIP3 H289782 4.892 0.531 12.020 -0.8983 1.2081 1.5669 +59907TIP3 OH289783 0.796 10.656 12.298 -0.4979 0.3828 0.2235 +59907TIP3 H189784 0.829 10.570 12.272 -1.7933 -0.5511 1.5068 +59907TIP3 H289785 0.839 10.717 12.238 2.0464 -0.9128 0.5942 +59908TIP3 OH289786 8.715 4.362 12.592 -0.2996 0.2795 0.2833 +59908TIP3 H189787 8.645 4.383 12.654 -0.4604 -0.5942 0.4108 +59908TIP3 H289788 8.670 4.340 12.511 -0.2134 -0.6189 0.4605 +59909TIP3 OH289789 8.597 11.393 9.739 0.8985 -0.2056 -0.2462 +59909TIP3 H189790 8.566 11.349 9.660 -0.3829 0.7242 -0.3026 +59909TIP3 H289791 8.577 11.486 9.723 1.1542 0.0604 0.9264 +59910TIP3 OH289792 1.091 4.639 11.463 -0.2546 -0.4017 -0.0112 +59910TIP3 H189793 1.149 4.623 11.537 -2.0278 -2.1766 1.0935 +59910TIP3 H289794 1.040 4.716 11.490 -2.0513 -2.0190 1.4567 +59911TIP3 OH289795 4.942 7.532 14.742 0.0560 -0.4597 -0.6259 +59911TIP3 H189796 4.930 7.441 14.717 1.6262 -1.0100 0.4929 +59911TIP3 H289797 4.977 7.529 14.831 1.1292 1.1840 -0.9358 +59912TIP3 OH289798 5.882 0.344 12.609 0.0102 -0.3621 -0.1120 +59912TIP3 H189799 5.832 0.267 12.635 0.4825 -0.4404 0.6165 +59912TIP3 H289800 5.966 0.335 12.655 -0.0116 0.6932 0.1692 +59913TIP3 OH289801 1.721 7.840 14.334 0.0560 -0.1688 -0.2368 +59913TIP3 H189802 1.670 7.825 14.255 0.4605 0.4783 -0.6360 +59913TIP3 H289803 1.809 7.861 14.302 0.4283 -0.7031 0.4131 +59914TIP3 OH289804 0.903 0.544 9.859 -0.0157 0.2101 0.4187 +59914TIP3 H189805 0.900 0.639 9.847 -1.1830 0.1962 0.4614 +59914TIP3 H289806 0.951 0.511 9.783 -0.3159 0.7744 -0.0232 +59915TIP3 OH289807 2.113 5.295 12.565 0.4321 -0.0681 1.0630 +59915TIP3 H189808 2.177 5.292 12.494 0.3797 -0.1362 1.0191 +59915TIP3 H289809 2.053 5.366 12.540 0.7275 0.2748 1.3100 +59916TIP3 OH289810 5.079 9.312 12.933 0.1439 0.8154 0.7929 +59916TIP3 H189811 5.049 9.401 12.952 -2.7487 -0.2906 1.9695 +59916TIP3 H289812 5.012 9.276 12.875 0.1921 -1.2035 1.9177 +59917TIP3 OH289813 8.287 3.142 10.420 0.0920 0.7113 -0.0660 +59917TIP3 H189814 8.377 3.143 10.387 -0.2341 -2.4306 -1.4416 +59917TIP3 H289815 8.278 3.055 10.460 -1.5197 2.0263 2.7126 +59918TIP3 OH289816 3.755 2.271 14.000 -0.1125 -0.2673 0.5481 +59918TIP3 H189817 3.766 2.185 14.041 -0.5356 -0.9425 -0.7061 +59918TIP3 H289818 3.755 2.254 13.906 -0.6691 1.0503 0.2794 +59919TIP3 OH289819 8.251 3.958 10.272 0.2668 0.1172 -0.4916 +59919TIP3 H189820 8.282 3.926 10.357 0.7243 -0.9495 -1.0429 +59919TIP3 H289821 8.172 4.008 10.293 -0.3672 -1.2274 0.4225 +59920TIP3 OH289822 11.368 11.260 8.401 0.1152 0.1396 -0.6751 +59920TIP3 H189823 11.390 11.181 8.352 -0.8406 -0.5751 0.0049 +59920TIP3 H289824 11.311 11.310 8.342 -2.0170 -1.2736 0.0630 +59921TIP3 OH289825 1.505 10.995 11.394 -0.2483 -0.3594 -0.3119 +59921TIP3 H189826 1.485 11.015 11.485 0.2625 0.7733 -0.4279 +59921TIP3 H289827 1.515 10.900 11.391 -0.8792 -0.4712 0.6789 +59922TIP3 OH289828 3.821 7.469 13.906 0.0775 -0.1416 -0.1205 +59922TIP3 H189829 3.748 7.478 13.844 -0.9939 0.2322 1.1401 +59922TIP3 H289830 3.896 7.505 13.860 -0.7161 0.2492 -1.1560 +59923TIP3 OH289831 1.900 1.828 14.673 -0.3045 -0.0118 0.3471 +59923TIP3 H189832 1.827 1.767 14.659 2.0098 -2.8164 -0.3824 +59923TIP3 H289833 1.940 1.837 14.587 -1.4998 4.0654 0.0184 +59924TIP3 OH289834 7.977 9.729 14.780 0.8445 0.0542 -0.3616 +59924TIP3 H189835 7.907 9.788 14.752 1.3870 1.0053 0.2347 +59924TIP3 H289836 7.954 9.706 14.870 0.7314 -0.5156 -0.5299 +59925TIP3 OH289837 6.832 4.319 13.974 -0.2185 -0.1560 -0.0719 +59925TIP3 H189838 6.880 4.344 13.895 -0.3074 0.5280 0.0872 +59925TIP3 H289839 6.826 4.399 14.025 -0.3121 -0.5561 0.5543 +59926TIP3 OH289840 6.293 5.412 10.158 -0.1425 0.5810 -0.2485 +59926TIP3 H189841 6.381 5.443 10.182 0.8535 -2.4160 0.3786 +59926TIP3 H289842 6.300 5.395 10.064 0.1144 -0.0806 -0.1149 +59927TIP3 OH289843 9.577 3.493 13.189 -0.3729 -0.6999 -0.3284 +59927TIP3 H189844 9.546 3.478 13.278 1.6587 -0.6948 0.4471 +59927TIP3 H289845 9.540 3.577 13.164 -0.0777 -0.1511 0.9755 +59928TIP3 OH289846 10.043 2.817 10.594 -0.4569 0.1276 0.0104 +59928TIP3 H189847 10.012 2.862 10.516 2.5853 0.7209 -1.0089 +59928TIP3 H289848 10.133 2.847 10.604 0.8878 -3.6460 0.8608 +59929TIP3 OH289849 8.569 0.212 13.207 -0.3546 0.1686 0.3885 +59929TIP3 H189850 8.644 0.219 13.266 -0.5099 -1.2733 0.7885 +59929TIP3 H289851 8.597 0.150 13.140 -1.3044 -0.6690 0.7506 +59930TIP3 OH289852 5.108 7.849 14.413 0.5993 0.2545 0.9053 +59930TIP3 H189853 5.128 7.830 14.321 0.7171 -0.3566 1.0493 +59930TIP3 H289854 5.065 7.934 14.412 -0.2618 -0.1702 0.1735 +59931TIP3 OH289855 2.412 0.041 11.064 0.1151 0.6816 0.7057 +59931TIP3 H189856 2.333 0.034 11.118 0.8273 1.5216 1.8996 +59931TIP3 H289857 2.473 0.092 11.118 1.3890 0.2405 -0.2891 +59932TIP3 OH289858 5.246 1.894 14.445 -0.3130 -0.4884 0.3298 +59932TIP3 H189859 5.278 1.984 14.454 0.0406 -0.5822 0.0620 +59932TIP3 H289860 5.321 1.846 14.409 -0.5479 -0.8568 0.3284 +59933TIP3 OH289861 6.128 6.034 9.563 -0.5102 -0.0144 -0.0734 +59933TIP3 H189862 6.063 5.965 9.563 -0.6358 0.1007 0.6988 +59933TIP3 H289863 6.093 6.101 9.621 -0.7778 1.0712 -1.4314 +59934TIP3 OH289864 8.176 1.733 9.761 -0.0564 -0.1614 -0.0404 +59934TIP3 H189865 8.226 1.814 9.751 -0.7445 0.1974 -0.7149 +59934TIP3 H289866 8.102 1.744 9.701 -1.5728 -0.1846 1.7586 +59935TIP3 OH289867 4.506 2.584 10.227 -0.1752 0.1589 0.1803 +59935TIP3 H189868 4.458 2.568 10.309 0.9036 -1.3296 0.5619 +59935TIP3 H289869 4.568 2.654 10.250 -1.5008 1.4747 -0.0799 +59936TIP3 OH289870 10.657 9.065 11.838 -0.3141 -0.0757 0.6753 +59936TIP3 H189871 10.706 9.144 11.862 -0.2385 0.5052 -1.2318 +59936TIP3 H289872 10.725 8.998 11.828 -0.3273 -0.2707 1.8280 +59937TIP3 OH289873 7.726 5.271 13.378 0.2699 -0.3053 0.0423 +59937TIP3 H189874 7.699 5.190 13.335 -0.9198 -0.6469 1.3660 +59937TIP3 H289875 7.697 5.262 13.468 0.9574 1.2098 0.4556 +59938TIP3 OH289876 11.169 7.785 11.282 0.3136 -0.4252 0.1388 +59938TIP3 H189877 11.174 7.792 11.378 0.3978 -0.8503 0.1648 +59938TIP3 H289878 11.257 7.758 11.255 0.0980 -1.0165 0.0048 +59939TIP3 OH289879 1.802 3.101 12.170 0.5925 -0.4506 -0.2020 +59939TIP3 H189880 1.707 3.088 12.160 0.5207 -0.8725 0.8547 +59939TIP3 H289881 1.841 3.020 12.137 0.4198 -1.3450 1.6105 +59940TIP3 OH289882 4.298 7.988 14.121 0.0640 -0.2313 -0.4780 +59940TIP3 H189883 4.248 8.048 14.065 0.3622 0.2904 -0.1900 +59940TIP3 H289884 4.285 7.902 14.080 1.9702 0.3898 -2.6339 +59941TIP3 OH289885 5.266 0.341 13.307 0.4504 0.6227 -0.4849 +59941TIP3 H189886 5.192 0.399 13.327 -2.2390 -2.6354 0.1552 +59941TIP3 H289887 5.296 0.311 13.393 -0.2509 -1.1018 -0.7932 +59942TIP3 OH289888 11.336 9.421 11.401 0.0315 0.1437 -0.5188 +59942TIP3 H189889 11.340 9.512 11.431 1.0479 0.9239 -2.7547 +59942TIP3 H289890 11.242 9.402 11.393 -0.2325 0.4192 1.4207 +59943TIP3 OH289891 0.512 5.604 11.146 0.0318 -0.4331 0.1081 +59943TIP3 H189892 0.591 5.585 11.198 -1.3626 -0.2734 2.4252 +59943TIP3 H289893 0.494 5.522 11.100 0.9515 -0.8150 0.4066 +59944TIP3 OH289894 4.705 8.322 12.589 0.1485 0.0115 0.1197 +59944TIP3 H189895 4.745 8.391 12.643 0.3490 0.1612 -0.2172 +59944TIP3 H289896 4.618 8.356 12.569 0.9268 1.0966 -1.7063 +59945TIP3 OH289897 3.091 3.011 11.644 0.0774 -0.0248 0.0801 +59945TIP3 H189898 3.135 3.014 11.729 1.0606 2.0953 -0.4274 +59945TIP3 H289899 3.137 2.941 11.596 0.4757 -0.2705 0.8032 +59946TIP3 OH289900 1.127 4.253 13.643 -0.2034 -0.0297 0.5578 +59946TIP3 H189901 1.071 4.317 13.599 -0.7250 -1.2943 -0.6765 +59946TIP3 H289902 1.115 4.271 13.736 -1.7016 0.5416 0.2791 +59947TIP3 OH289903 4.508 0.263 10.348 -0.0964 -0.3214 -0.3611 +59947TIP3 H189904 4.421 0.303 10.338 -0.4845 -1.2627 -0.8903 +59947TIP3 H289905 4.569 0.331 10.319 -0.8084 -0.4477 -2.3147 +59948TIP3 OH289906 6.062 2.530 13.519 -0.1856 -0.3501 0.1582 +59948TIP3 H189907 6.154 2.504 13.522 -0.4877 -1.4432 0.5367 +59948TIP3 H289908 6.051 2.571 13.433 -0.3545 -4.2662 -1.9101 +59949TIP3 OH289909 5.207 2.154 14.114 0.5296 0.1063 0.0628 +59949TIP3 H189910 5.219 2.185 14.204 -2.5859 -0.6128 0.8599 +59949TIP3 H289911 5.243 2.065 14.115 0.0387 -0.0982 0.7887 +59950TIP3 OH289912 7.934 4.125 11.071 -0.1251 -0.2274 0.6651 +59950TIP3 H189913 7.974 4.131 11.157 0.7302 -0.2861 0.2820 +59950TIP3 H289914 7.843 4.151 11.085 -0.2786 -1.2705 1.7733 +59951TIP3 OH289915 6.134 0.185 11.673 0.0706 -0.7318 -0.3876 +59951TIP3 H189916 6.177 0.257 11.718 -1.8926 1.1200 -1.3410 +59951TIP3 H289917 6.178 0.180 11.588 0.5233 -0.9910 -0.1418 +59952TIP3 OH289918 9.050 7.161 10.203 -0.8086 0.6311 -0.4821 +59952TIP3 H189919 8.968 7.127 10.167 -0.3537 -0.0327 -0.8998 +59952TIP3 H289920 9.035 7.163 10.298 -1.2134 0.2525 -0.5351 +59953TIP3 OH289921 9.379 6.347 14.453 0.2894 0.7122 0.2160 +59953TIP3 H189922 9.428 6.378 14.530 3.1901 0.2195 -1.2781 +59953TIP3 H289923 9.445 6.304 14.399 -1.8185 0.2698 -2.1728 +59954TIP3 OH289924 2.291 2.084 13.091 -0.1018 0.2278 0.3988 +59954TIP3 H189925 2.370 2.086 13.036 0.0576 3.5397 0.5397 +59954TIP3 H289926 2.323 2.063 13.179 0.0761 -1.8470 -0.1051 +59955TIP3 OH289927 2.500 4.772 11.833 0.0107 -0.4497 0.1604 +59955TIP3 H189928 2.596 4.772 11.839 0.0287 -0.5114 -0.1107 +59955TIP3 H289929 2.471 4.764 11.923 0.2441 1.4529 0.4473 +59956TIP3 OH289930 2.094 0.515 13.050 0.2079 0.0356 0.0253 +59956TIP3 H189931 2.076 0.423 13.066 2.1525 -0.7238 -1.7748 +59956TIP3 H289932 2.189 0.523 13.060 0.2496 1.5232 -1.2033 +59957TIP3 OH289933 5.257 3.574 14.941 -0.7172 -0.5867 0.3193 +59957TIP3 H189934 5.296 3.637 14.880 -3.2861 -1.5501 -2.6386 +59957TIP3 H289935 5.306 3.493 14.926 -2.2176 -1.2091 -1.7424 +59958TIP3 OH289936 9.838 1.004 10.611 -0.5719 0.0016 0.4655 +59958TIP3 H189937 9.791 1.079 10.648 -1.2698 -0.2920 0.1840 +59958TIP3 H289938 9.824 0.933 10.673 1.1084 0.3971 1.3662 +59959TIP3 OH289939 6.929 5.089 12.651 -0.1736 -0.5826 0.0641 +59959TIP3 H189940 7.019 5.059 12.659 -0.6629 -2.2367 -0.3008 +59959TIP3 H289941 6.879 5.033 12.709 -1.1362 -0.5274 -0.6792 +59960TIP3 OH289942 5.603 9.338 12.731 0.1965 0.5607 -0.1029 +59960TIP3 H189943 5.693 9.331 12.701 0.8071 -0.6567 1.8692 +59960TIP3 H289944 5.562 9.255 12.707 0.3757 0.0336 1.3544 +59961TIP3 OH289945 3.942 7.194 11.895 0.3217 0.3007 -0.1994 +59961TIP3 H189946 4.022 7.242 11.872 0.6406 0.3003 0.8539 +59961TIP3 H289947 3.893 7.188 11.813 0.1004 2.7435 -0.3228 +59962TIP3 OH289948 10.813 9.077 9.693 0.5464 -0.2541 0.1674 +59962TIP3 H189949 10.835 8.990 9.725 0.5703 -0.6353 -0.8619 +59962TIP3 H289950 10.728 9.067 9.652 0.0834 0.4379 0.9128 +59963TIP3 OH289951 6.951 8.036 9.726 0.1232 0.0439 0.3422 +59963TIP3 H189952 6.909 8.055 9.641 -0.4987 -0.2717 0.5687 +59963TIP3 H289953 6.891 7.975 9.768 -0.6536 1.8040 1.9112 +59964TIP3 OH289954 1.358 1.041 14.321 0.1017 0.3883 -0.0526 +59964TIP3 H189955 1.334 0.948 14.326 0.2517 0.3842 0.7374 +59964TIP3 H289956 1.440 1.042 14.273 1.2917 -0.1409 1.8366 +59965TIP3 OH289957 1.275 2.074 7.548 0.7682 -0.2586 -0.0378 +59965TIP3 H189958 1.208 2.029 7.497 0.1241 1.4829 -0.8201 +59965TIP3 H289959 1.357 2.055 7.502 0.5451 -0.8035 -0.2162 +59966TIP3 OH289960 0.529 4.494 14.783 -0.0125 -0.4197 -0.2719 +59966TIP3 H189961 0.447 4.543 14.775 1.3589 2.3558 1.3030 +59966TIP3 H289962 0.527 4.456 14.871 1.0863 1.2069 0.5051 +59967TIP3 OH289963 9.940 0.788 11.440 0.0709 0.0432 -0.3911 +59967TIP3 H189964 9.922 0.846 11.514 -0.3595 -0.2120 -0.2877 +59967TIP3 H289965 9.982 0.844 11.375 0.7831 0.1928 0.1842 +59968TIP3 OH289966 2.156 11.245 11.776 0.3885 -0.4270 -0.4422 +59968TIP3 H189967 2.120 11.183 11.713 0.2012 -0.0538 -0.7048 +59968TIP3 H289968 2.096 11.319 11.774 -0.0219 -0.7069 0.7059 +59969TIP3 OH289969 1.973 6.478 8.350 0.3738 -0.1499 0.3642 +59969TIP3 H189970 2.065 6.450 8.353 0.5815 0.5039 0.2706 +59969TIP3 H289971 1.966 6.528 8.268 -0.0414 -0.1042 0.4244 +59970TIP3 OH289972 10.822 1.229 13.097 0.6342 -0.7569 -0.2398 +59970TIP3 H189973 10.837 1.317 13.065 1.6989 -0.7657 0.2056 +59970TIP3 H289974 10.829 1.236 13.192 -0.7767 -1.0524 -0.0888 +59971TIP3 OH289975 7.838 0.327 14.117 -0.3144 -0.3058 -0.8803 +59971TIP3 H189976 7.766 0.300 14.174 -0.3803 -0.2746 -0.9482 +59971TIP3 H289977 7.871 0.246 14.080 0.1712 -0.3967 -0.2768 +59972TIP3 OH289978 5.797 7.575 11.262 -0.7857 -0.1467 0.5683 +59972TIP3 H189979 5.772 7.515 11.192 -0.1855 -1.1810 1.2037 +59972TIP3 H289980 5.739 7.552 11.335 -2.2752 1.7711 0.0579 +59973TIP3 OH289981 5.542 2.097 12.698 0.0981 0.0389 0.0713 +59973TIP3 H189982 5.476 2.031 12.679 0.2378 0.1168 -0.7043 +59973TIP3 H289983 5.531 2.115 12.792 -1.1650 0.2576 -0.0935 +59974TIP3 OH289984 3.659 11.313 13.212 0.3384 0.3775 0.5130 +59974TIP3 H189985 3.702 11.249 13.156 -3.3458 -1.7362 -0.2468 +59974TIP3 H289986 3.626 11.380 13.152 0.6541 0.7915 0.7965 +59975TIP3 OH289987 4.058 0.616 11.697 0.0925 0.1253 0.2347 +59975TIP3 H189988 4.001 0.575 11.631 -1.0844 0.1232 1.2240 +59975TIP3 H289989 4.077 0.545 11.759 -0.1743 0.5452 0.7952 +59976TIP3 OH289990 6.240 2.176 13.971 -0.0669 0.2475 -0.5714 +59976TIP3 H189991 6.260 2.133 14.055 -1.6692 0.6803 0.0782 +59976TIP3 H289992 6.314 2.235 13.956 0.7688 -0.6251 -0.0159 +59977TIP3 OH289993 10.125 3.600 11.618 -0.0596 -0.2286 0.4569 +59977TIP3 H189994 10.105 3.676 11.563 0.6793 -0.4992 -0.1970 +59977TIP3 H289995 10.148 3.638 11.703 1.8832 0.4184 -0.2963 +59978TIP3 OH289996 1.849 0.941 8.320 -0.5422 0.3634 -0.0082 +59978TIP3 H189997 1.889 0.961 8.404 1.1545 -0.1784 -0.6469 +59978TIP3 H289998 1.918 0.957 8.255 -2.2790 2.3846 -1.5073 +59979TIP3 OH289999 8.581 5.686 12.242 0.0124 0.1753 0.4994 +59979TIP3 H190000 8.497 5.651 12.212 -0.5851 2.3928 -0.6824 +59979TIP3 H290001 8.576 5.780 12.221 2.6274 0.4461 0.7652 +59980TIP3 OH290002 8.021 9.344 11.762 -0.2578 0.4931 0.4107 +59980TIP3 H190003 7.989 9.413 11.821 -0.7855 0.5846 0.0136 +59980TIP3 H290004 8.015 9.264 11.814 1.0891 0.8397 1.1509 +59981TIP3 OH290005 4.056 0.149 9.745 -0.0248 0.0488 0.6677 +59981TIP3 H190006 4.014 0.223 9.789 0.8216 0.3341 1.0203 +59981TIP3 H290007 4.142 0.182 9.718 0.2560 -0.7209 0.5878 +59982TIP3 OH290008 4.584 9.715 12.912 0.0177 -0.6800 -0.6732 +59982TIP3 H190009 4.623 9.715 12.999 1.2849 2.7823 -1.1011 +59982TIP3 H290010 4.652 9.680 12.855 -0.1581 -1.2766 -0.5233 +59983TIP3 OH290011 6.177 3.588 12.771 0.0498 0.2186 0.2321 +59983TIP3 H190012 6.167 3.533 12.848 -0.2120 0.8465 0.6475 +59983TIP3 H290013 6.090 3.590 12.731 0.2606 -0.3787 -0.2717 +59984TIP3 OH290014 1.575 3.510 13.940 -0.1492 0.2866 -0.0826 +59984TIP3 H190015 1.507 3.526 13.873 -0.2352 0.9480 0.1562 +59984TIP3 H290016 1.535 3.541 14.021 -0.6512 -1.9154 0.5847 +59985TIP3 OH290017 5.722 6.030 15.152 -0.0555 0.2323 -0.0360 +59985TIP3 H190018 5.633 5.995 15.152 -0.4579 1.2198 -0.2826 +59985TIP3 H290019 5.733 6.069 15.238 0.5862 -0.9313 0.4373 +59986TIP3 OH290020 8.057 4.676 15.339 0.6763 -0.5541 -0.4476 +59986TIP3 H190021 8.150 4.658 15.322 0.5437 -1.3961 -0.3214 +59986TIP3 H290022 8.020 4.691 15.252 1.2084 1.2496 -0.3893 +59987TIP3 OH290023 3.737 6.658 14.080 0.0525 -0.0073 -0.3173 +59987TIP3 H190024 3.683 6.736 14.075 0.8574 0.7163 1.3913 +59987TIP3 H290025 3.825 6.691 14.100 0.5128 -1.3126 -0.0893 +59988TIP3 OH290026 5.005 11.111 12.709 0.0445 0.7416 -0.1631 +59988TIP3 H190027 5.045 11.035 12.751 -0.0327 0.6057 -0.3383 +59988TIP3 H290028 5.002 11.090 12.616 0.8321 1.3187 -0.3352 +59989TIP3 OH290029 8.891 0.517 12.518 -0.5679 0.5355 -0.5657 +59989TIP3 H190030 8.891 0.570 12.598 0.4738 -0.1903 -0.0559 +59989TIP3 H290031 8.863 0.577 12.449 -1.2533 1.2411 0.2993 +59990TIP3 OH290032 3.444 1.095 12.939 -0.8205 0.1752 -0.1889 +59990TIP3 H190033 3.449 1.000 12.949 0.0789 0.4174 3.0138 +59990TIP3 H290034 3.531 1.122 12.911 -1.1495 0.0820 -1.3585 +59991TIP3 OH290035 9.384 2.466 14.060 0.3702 0.3518 -0.2532 +59991TIP3 H190036 9.416 2.521 14.132 -3.9521 0.8042 1.6242 +59991TIP3 H290037 9.424 2.381 14.075 2.3194 1.3330 0.5133 +59992TIP3 OH290038 0.724 3.559 13.245 0.3213 0.1508 0.0464 +59992TIP3 H190039 0.721 3.508 13.325 0.6527 -0.6553 -0.4407 +59992TIP3 H290040 0.699 3.648 13.271 -0.3805 -0.2850 0.8825 +59993TIP3 OH290041 8.099 11.188 13.522 -0.5893 -0.4732 -0.3634 +59993TIP3 H190042 8.160 11.246 13.477 0.8635 -1.1250 0.7078 +59993TIP3 H290043 8.020 11.189 13.467 0.7517 -0.4790 -2.3951 +59994TIP3 OH290044 1.312 6.577 7.924 0.0781 0.2295 -0.5171 +59994TIP3 H190045 1.281 6.541 7.841 0.8363 -1.0058 -0.2817 +59994TIP3 H290046 1.379 6.641 7.899 0.2462 -0.0756 -0.8596 +59995TIP3 OH290047 5.597 0.456 13.249 0.1352 -0.1012 -0.1055 +59995TIP3 H190048 5.669 0.444 13.311 -0.2578 -0.0036 0.3715 +59995TIP3 H290049 5.532 0.508 13.296 -0.5917 -0.8546 -0.2513 +59996TIP3 OH290050 6.470 10.000 13.984 0.0171 -0.3965 0.4821 +59996TIP3 H190051 6.501 10.057 13.914 0.3203 -1.3386 -0.1656 +59996TIP3 H290052 6.495 9.912 13.957 -0.2691 -0.8316 1.5585 +59997TIP3 OH290053 5.207 7.130 14.827 0.1526 0.4114 0.7537 +59997TIP3 H190054 5.264 7.206 14.821 -0.6539 1.0312 0.8220 +59997TIP3 H290055 5.133 7.159 14.880 -0.6604 -0.1027 -0.0679 +59998TIP3 OH290056 1.513 3.446 12.119 -0.0940 -0.4888 -0.0591 +59998TIP3 H190057 1.474 3.533 12.129 -1.3995 -1.0980 0.4359 +59998TIP3 H290058 1.522 3.435 12.024 -0.7677 -0.1698 -0.1666 +59999TIP3 OH290059 5.655 9.571 11.618 -0.1599 -0.1019 0.3044 +59999TIP3 H190060 5.593 9.604 11.683 0.6994 0.3055 0.9323 +59999TIP3 H290061 5.655 9.637 11.549 -0.3998 -0.0876 0.3177 +60000TIP3 OH290062 5.100 7.285 11.203 0.0432 0.3790 -0.0268 +60000TIP3 H190063 5.095 7.241 11.287 -0.0714 2.3676 1.0724 +60000TIP3 H290064 5.145 7.223 11.146 0.4299 -0.8891 1.5873 +60001TIP3 OH290065 0.661 1.368 13.684 0.3366 0.3949 0.2001 +60001TIP3 H190066 0.716 1.299 13.722 -0.3479 -0.0387 0.4313 +60001TIP3 H290067 0.722 1.427 13.640 0.9850 -0.0486 0.4972 +60002TIP3 OH290068 10.164 11.176 12.176 -0.7894 0.0917 0.5875 +60002TIP3 H190069 10.079 11.131 12.178 -0.2734 -0.9343 0.1538 +60002TIP3 H290070 10.142 11.268 12.161 -1.8798 0.0185 1.5907 +60003TIP3 OH290071 0.886 10.678 10.724 -0.3740 -0.4179 -0.2492 +60003TIP3 H190072 0.912 10.587 10.739 -0.3521 -0.3887 -0.1080 +60003TIP3 H290073 0.874 10.715 10.811 -3.5769 -1.1812 -0.2555 +60004TIP3 OH290074 0.934 0.392 14.204 0.1618 -0.3900 -0.2504 +60004TIP3 H190075 0.858 0.335 14.199 0.6259 -0.9348 -1.4205 +60004TIP3 H290076 0.913 0.454 14.273 -2.2980 0.8306 -1.9350 +60005TIP3 OH290077 10.605 2.215 10.793 0.1475 0.7168 0.2162 +60005TIP3 H190078 10.582 2.293 10.843 -5.0779 0.0293 -0.5348 +60005TIP3 H290079 10.649 2.249 10.714 0.5296 2.5694 1.1758 +60006TIP3 OH290080 7.150 3.619 12.283 0.0743 -0.5354 0.0349 +60006TIP3 H190081 7.220 3.604 12.219 -0.2786 -1.2767 -0.1931 +60006TIP3 H290082 7.190 3.599 12.368 0.5687 0.5323 0.0725 +60007TIP3 OH290083 7.377 7.226 14.311 -0.3340 -0.3129 -0.5062 +60007TIP3 H190084 7.339 7.148 14.353 0.5568 -1.7123 -2.1769 +60007TIP3 H290085 7.424 7.270 14.382 -0.5411 -1.4883 0.4050 +60008TIP3 OH290086 6.245 10.407 11.401 -0.2406 0.2448 -0.0382 +60008TIP3 H190087 6.265 10.459 11.479 -0.3299 -0.4404 0.4536 +60008TIP3 H290088 6.249 10.316 11.431 1.4029 -0.1190 -1.2261 +60009TIP3 OH290089 11.052 1.113 15.475 0.2353 0.3797 0.1694 +60009TIP3 H190090 11.072 1.194 15.521 1.0646 -0.1806 0.8190 +60009TIP3 H290091 10.967 1.086 15.509 1.3736 -0.6818 2.3770 +60010TIP3 OH290092 3.149 8.806 9.453 -0.1476 0.1698 -0.2662 +60010TIP3 H190093 3.163 8.821 9.360 1.2449 1.2385 0.0833 +60010TIP3 H290094 3.176 8.715 9.467 -0.3645 0.0024 -0.8798 +60011TIP3 OH290095 11.128 10.637 12.482 -0.2199 0.0164 0.0455 +60011TIP3 H190096 11.067 10.702 12.449 -1.5202 -1.5624 -0.8397 +60011TIP3 H290097 11.124 10.566 12.418 1.0488 -0.9817 1.0204 +60012TIP3 OH290098 6.904 8.473 9.660 -0.5346 0.8187 0.2428 +60012TIP3 H190099 6.855 8.550 9.686 -2.7483 -0.0670 -1.0116 +60012TIP3 H290100 6.837 8.405 9.648 1.3502 -1.5035 1.8724 +60013TIP3 OH290101 8.943 9.201 12.756 -0.0867 0.2096 -0.2382 +60013TIP3 H190102 8.966 9.115 12.719 -1.5520 0.1385 -1.0659 +60013TIP3 H290103 9.001 9.263 12.711 1.3620 -0.3550 0.7503 +60014TIP3 OH290104 8.411 4.911 12.485 0.3418 0.6793 -0.6575 +60014TIP3 H190105 8.393 4.962 12.406 1.5609 0.3345 -1.1709 +60014TIP3 H290106 8.386 4.970 12.557 0.4867 1.5040 -1.2682 +60015TIP3 OH290107 9.468 0.461 13.068 -0.7706 0.4426 0.4267 +60015TIP3 H190108 9.469 0.402 13.143 1.9992 -0.4828 -0.2189 +60015TIP3 H290109 9.530 0.530 13.090 0.4627 -0.1023 -1.1254 +60016TIP3 OH290110 6.008 3.034 15.498 0.4153 0.2926 0.0059 +60016TIP3 H190111 5.954 3.065 15.425 -0.5402 -0.0615 0.5460 +60016TIP3 H290112 6.063 2.965 15.459 0.8919 1.0292 -0.6682 +60017TIP3 OH290113 8.389 0.629 10.897 -0.5723 -0.0474 -0.3001 +60017TIP3 H190114 8.458 0.564 10.908 0.2987 0.8141 -0.5939 +60017TIP3 H290115 8.400 0.662 10.808 -2.1446 -0.7728 -0.7893 +60018TIP3 OH290116 11.110 5.438 9.508 0.2273 -0.4643 0.2651 +60018TIP3 H190117 11.178 5.451 9.574 0.2098 -0.8843 0.3736 +60018TIP3 H290118 11.121 5.347 9.481 0.9056 0.0024 -1.0858 +60019TIP3 OH290119 6.070 8.830 14.696 0.0847 -0.2273 0.5315 +60019TIP3 H190120 6.013 8.760 14.665 0.1911 0.3521 -1.0757 +60019TIP3 H290121 6.009 8.900 14.721 0.0395 0.1265 -0.5154 +60020TIP3 OH290122 6.952 2.313 9.380 -0.4752 -0.4495 0.2981 +60020TIP3 H190123 6.934 2.391 9.432 -0.7471 0.2558 -0.8104 +60020TIP3 H290124 6.865 2.275 9.363 -0.3383 -1.0623 0.9128 +60021TIP3 OH290125 4.371 6.044 7.401 0.0829 0.1123 -0.2952 +60021TIP3 H190126 4.305 6.103 7.437 -0.8261 -1.4214 0.6617 +60021TIP3 H290127 4.455 6.082 7.430 -0.4251 1.3362 -0.3783 +60022TIP3 OH290128 7.462 8.719 12.205 0.0771 0.3427 -0.1208 +60022TIP3 H190129 7.487 8.708 12.297 0.6748 -0.7657 -0.3982 +60022TIP3 H290130 7.369 8.743 12.209 0.3113 1.1681 0.7958 +60023TIP3 OH290131 11.429 3.292 13.144 0.7560 0.2616 -0.1765 +60023TIP3 H190132 11.437 3.283 13.049 2.0439 -0.9404 0.0122 +60023TIP3 H290133 11.344 3.253 13.165 1.2623 -1.1492 -0.6611 +60024TIP3 OH290134 1.683 4.682 12.120 -0.0375 0.1698 0.7635 +60024TIP3 H190135 1.721 4.661 12.206 0.5733 -0.7202 0.2961 +60024TIP3 H290136 1.692 4.601 12.070 -0.7068 0.5750 -0.0337 +60025TIP3 OH290137 6.762 8.341 10.456 0.0091 0.5137 0.2061 +60025TIP3 H190138 6.855 8.363 10.458 0.5221 -1.4980 1.1290 +60025TIP3 H290139 6.758 8.257 10.409 -1.5607 1.3203 -1.2447 +60026TIP3 OH290140 10.974 3.485 12.943 -0.0815 -0.8448 -0.3831 +60026TIP3 H190141 10.886 3.500 12.908 0.5419 -0.7308 -2.0026 +60026TIP3 H290142 11.010 3.573 12.955 -0.7451 -0.8316 1.8983 +60027TIP3 OH290143 10.223 0.270 8.207 -0.1971 -0.2034 0.2390 +60027TIP3 H190144 10.219 0.186 8.162 -0.4073 -0.6229 1.0237 +60027TIP3 H290145 10.166 0.327 8.156 1.9811 0.2528 -1.8658 +60028TIP3 OH290146 1.673 1.699 14.586 0.4031 0.5846 -0.2842 +60028TIP3 H190147 1.658 1.613 14.626 1.3481 1.4924 2.2124 +60028TIP3 H290148 1.600 1.709 14.525 -2.2499 -0.2584 2.4554 +60029TIP3 OH290149 11.194 6.675 10.687 0.0867 0.5223 -0.1312 +60029TIP3 H190150 11.197 6.729 10.766 0.0187 -0.6816 0.7218 +60029TIP3 H290151 11.140 6.600 10.711 1.2263 -0.5797 -0.8443 +60030TIP3 OH290152 9.190 7.399 8.989 -0.4892 0.3235 -0.7238 +60030TIP3 H190153 9.140 7.335 8.939 0.9000 -0.0223 -1.7298 +60030TIP3 H290154 9.226 7.459 8.924 0.8638 0.2258 -0.1048 +60031TIP3 OH290155 6.129 2.211 13.509 -0.0583 0.7556 -0.3734 +60031TIP3 H190156 6.207 2.170 13.473 0.1339 0.7736 0.0203 +60031TIP3 H290157 6.158 2.250 13.591 -0.7077 -0.1255 0.2942 +60032TIP3 OH290158 6.751 10.806 11.333 -0.1323 -0.2051 -0.1092 +60032TIP3 H190159 6.744 10.804 11.428 -1.4697 1.2546 -0.1317 +60032TIP3 H290160 6.671 10.763 11.302 -0.6667 1.0348 -0.5322 +60033TIP3 OH290161 7.948 4.700 15.095 -0.3364 -0.6007 -0.3279 +60033TIP3 H190162 7.931 4.656 15.012 -1.7839 1.2862 -1.1336 +60033TIP3 H290163 7.915 4.789 15.082 -0.1983 -0.1007 2.1253 +60034TIP3 OH290164 0.148 6.314 11.190 -0.2382 0.1458 -0.7863 +60034TIP3 H190165 0.070 6.341 11.238 -0.5839 -0.8964 -0.7314 +60034TIP3 H290166 0.217 6.311 11.256 -0.9585 -2.3990 -0.0175 +60035TIP3 OH290167 7.310 10.305 13.491 -0.4487 -0.4431 -0.0095 +60035TIP3 H190168 7.314 10.281 13.398 -0.3367 -0.8071 0.0836 +60035TIP3 H290169 7.273 10.393 13.492 -0.3948 -0.4143 -0.4038 +60036TIP3 OH290170 6.741 8.724 9.799 -0.2596 0.4671 0.3955 +60036TIP3 H190171 6.793 8.688 9.871 -0.3113 -0.4122 0.0027 +60036TIP3 H290172 6.651 8.703 9.822 -0.1391 -2.0384 -1.0792 +60037TIP3 OH290173 5.625 1.257 11.271 -0.1201 0.4037 -0.0743 +60037TIP3 H190174 5.675 1.219 11.199 1.2531 -0.4407 1.2947 +60037TIP3 H290175 5.652 1.349 11.273 0.2034 0.3157 -0.3197 +60038TIP3 OH290176 3.309 0.434 8.658 0.4557 -0.5833 -0.6014 +60038TIP3 H190177 3.378 0.423 8.723 0.7536 1.8177 -0.4471 +60038TIP3 H290178 3.339 0.385 8.582 0.1110 -3.4482 0.9541 +60039TIP3 OH290179 10.098 11.179 12.780 0.1047 0.2515 -0.0379 +60039TIP3 H190180 10.053 11.229 12.713 0.7330 -1.1602 -1.5658 +60039TIP3 H290181 10.169 11.236 12.809 1.5829 -0.1210 -2.6469 +60040TIP3 OH290182 7.218 5.078 13.197 0.1263 -0.5023 -0.6326 +60040TIP3 H190183 7.197 4.987 13.178 0.6679 -1.2255 1.8538 +60040TIP3 H290184 7.312 5.077 13.218 0.2941 0.7571 -1.2345 +60041TIP3 OH290185 2.177 10.221 9.590 0.2692 -0.1892 0.1697 +60041TIP3 H190186 2.153 10.143 9.539 1.5108 0.9183 -2.3055 +60041TIP3 H290187 2.192 10.189 9.679 0.6822 -2.7702 -0.7577 +60042TIP3 OH290188 9.285 10.660 14.417 -0.0561 0.2817 -0.2167 +60042TIP3 H190189 9.358 10.616 14.461 -0.3925 -1.1022 -0.9919 +60042TIP3 H290190 9.315 10.751 14.407 0.7815 0.1829 1.1366 +60043TIP3 OH290191 8.919 3.828 11.750 -0.2007 -0.4144 -0.0498 +60043TIP3 H190192 8.883 3.804 11.835 1.1322 -0.4649 0.5230 +60043TIP3 H290193 8.877 3.911 11.728 -0.9561 -0.6689 0.3962 +60044TIP3 OH290194 5.743 7.251 14.592 -0.4195 -0.3702 -0.6150 +60044TIP3 H190195 5.780 7.309 14.658 -2.9360 0.2043 0.4122 +60044TIP3 H290196 5.655 7.285 14.576 -0.4295 -1.3533 -3.2542 +60045TIP3 OH290197 3.923 7.825 10.814 0.7423 -0.5397 0.5053 +60045TIP3 H190198 3.860 7.779 10.758 0.8890 0.1163 -0.2157 +60045TIP3 H290199 4.004 7.774 10.803 0.7316 -0.5018 0.2314 +60046TIP3 OH290200 2.536 8.123 12.754 0.2009 0.0876 -0.7225 +60046TIP3 H190201 2.496 8.090 12.674 -0.2872 -1.1545 0.0038 +60046TIP3 H290202 2.495 8.208 12.769 0.8269 0.6707 -2.1574 +60047TIP3 OH290203 0.577 4.662 12.183 0.2010 -0.4798 -0.0670 +60047TIP3 H190204 0.641 4.687 12.250 0.1555 -0.4755 -0.0250 +60047TIP3 H290205 0.533 4.585 12.220 -1.3325 0.7871 0.8778 +60048TIP3 OH290206 7.476 11.188 9.992 0.3981 -0.1319 0.8584 +60048TIP3 H190207 7.408 11.255 9.982 -1.1582 -1.7880 -0.3430 +60048TIP3 H290208 7.455 11.144 10.074 0.1333 -0.4651 0.6206 +60049TIP3 OH290209 5.530 4.893 9.813 0.5172 -0.3694 0.4773 +60049TIP3 H190210 5.567 4.942 9.886 -0.0309 -0.3252 0.7276 +60049TIP3 H290211 5.555 4.802 9.829 0.7307 -0.3057 0.5089 +60050TIP3 OH290212 3.509 8.069 9.914 -0.2764 0.0929 -0.1443 +60050TIP3 H190213 3.515 8.138 9.980 -0.0903 1.4505 -1.5451 +60050TIP3 H290214 3.463 8.109 9.841 3.0826 0.0196 -2.5242 +60051TIP3 OH290215 1.882 9.782 9.247 0.0691 -0.2541 0.2886 +60051TIP3 H190216 1.955 9.738 9.204 -0.2943 -0.4561 -0.1311 +60051TIP3 H290217 1.867 9.861 9.195 0.9626 0.5796 1.2610 +60052TIP3 OH290218 10.421 6.859 12.875 0.2277 -0.3565 -0.4732 +60052TIP3 H190219 10.426 6.767 12.901 -1.1112 0.0239 1.4133 +60052TIP3 H290220 10.391 6.856 12.784 1.0846 -1.7680 -0.7525 +60053TIP3 OH290221 6.553 7.597 12.077 0.1210 -0.4330 -0.0166 +60053TIP3 H190222 6.613 7.641 12.017 1.3330 -1.4393 0.4196 +60053TIP3 H290223 6.528 7.517 12.032 0.1059 -0.6285 0.3358 +60054TIP3 OH290224 9.988 5.949 13.724 1.1395 -0.8189 -0.0042 +60054TIP3 H190225 10.005 5.941 13.630 1.2897 0.1302 -0.0649 +60054TIP3 H290226 9.946 6.034 13.734 -1.1344 -1.9264 0.5107 +60055TIP3 OH290227 1.271 2.597 8.564 0.1151 -0.3638 -0.1037 +60055TIP3 H190228 1.205 2.541 8.604 0.3958 -0.5378 0.1161 +60055TIP3 H290229 1.355 2.564 8.598 0.3828 -0.7272 -1.0754 +60056TIP3 OH290230 7.520 8.936 11.824 -0.7914 -0.1856 0.0028 +60056TIP3 H190231 7.427 8.938 11.806 -0.5371 -1.0270 -1.5919 +60056TIP3 H290232 7.546 9.028 11.830 -1.7206 0.0490 0.5507 +60057TIP3 OH290233 4.798 1.873 11.534 -0.0663 0.4079 -0.1232 +60057TIP3 H190234 4.795 1.787 11.576 -1.6245 -1.0038 -2.8408 +60057TIP3 H290235 4.711 1.911 11.551 -0.3726 0.2187 -1.1806 +60058TIP3 OH290236 0.179 1.175 11.877 -0.1702 0.1829 -0.2494 +60058TIP3 H190237 0.253 1.212 11.925 0.4849 1.2687 -1.9859 +60058TIP3 H290238 0.209 1.088 11.851 0.5759 0.6508 -1.0259 +60059TIP3 OH290239 6.164 2.766 12.919 0.4731 -0.4870 -0.7142 +60059TIP3 H190240 6.250 2.728 12.900 0.3047 -0.8017 -0.8573 +60059TIP3 H290241 6.114 2.752 12.839 0.0325 -1.0333 -0.3485 +60060TIP3 OH290242 4.794 8.416 13.254 -0.4029 0.0159 -0.2336 +60060TIP3 H190243 4.819 8.501 13.288 0.0985 -0.2331 0.0338 +60060TIP3 H290244 4.702 8.425 13.230 -0.6979 0.2631 0.9650 +60061TIP3 OH290245 8.256 0.863 8.467 -0.3268 -0.5099 0.2119 +60061TIP3 H190246 8.253 0.774 8.432 1.5923 -0.5517 0.0365 +60061TIP3 H290247 8.269 0.918 8.390 -0.2634 -0.2062 0.4382 +60062TIP3 OH290248 2.821 11.424 13.411 0.2131 -0.2869 0.3663 +60062TIP3 H190249 2.770 11.345 13.395 1.2241 -0.7420 -0.8299 +60062TIP3 H290250 2.798 11.450 13.500 -0.6910 -1.5059 0.5216 +60063TIP3 OH290251 5.590 7.584 13.965 0.1522 0.2244 -0.3350 +60063TIP3 H190252 5.681 7.609 13.949 0.6483 -0.2364 1.5536 +60063TIP3 H290253 5.585 7.492 13.939 0.3859 0.0886 0.0934 +60064TIP3 OH290254 10.292 5.069 13.145 -0.5511 0.2375 0.0445 +60064TIP3 H190255 10.231 5.134 13.180 -0.8139 1.4557 -2.4459 +60064TIP3 H290256 10.258 4.985 13.177 -1.9949 1.0812 0.8559 +60065TIP3 OH290257 8.702 2.853 10.713 0.1060 0.4691 -0.3499 +60065TIP3 H190258 8.692 2.870 10.807 -1.5206 -0.2723 -0.3688 +60065TIP3 H290259 8.656 2.925 10.671 0.6198 0.6628 -0.5956 +60066TIP3 OH290260 10.287 8.575 12.936 0.0957 -0.5377 0.1324 +60066TIP3 H190261 10.257 8.504 12.992 0.4220 -0.4850 0.3776 +60066TIP3 H290262 10.376 8.593 12.965 0.7923 -1.4591 -1.3558 +60067TIP3 OH290263 6.393 4.146 12.138 0.4127 -0.0084 -0.0075 +60067TIP3 H190264 6.415 4.195 12.058 2.4079 0.3737 0.7139 +60067TIP3 H290265 6.305 4.176 12.160 0.5103 1.2069 -1.0944 +60068TIP3 OH290266 8.421 8.260 13.829 0.4033 0.0729 -0.0226 +60068TIP3 H190267 8.452 8.309 13.905 -0.1918 -1.5767 1.3669 +60068TIP3 H290268 8.478 8.184 13.825 -0.2325 -0.3835 -0.5772 +60069TIP3 OH290269 2.343 3.158 12.295 0.7915 -0.0201 0.5638 +60069TIP3 H190270 2.361 3.068 12.270 -2.4695 -0.7518 0.4409 +60069TIP3 H290271 2.362 3.210 12.217 2.6277 -0.5536 0.6180 +60070TIP3 OH290272 7.860 10.568 6.874 0.3773 0.2256 0.1226 +60070TIP3 H190273 7.777 10.612 6.854 0.1585 -0.5165 -0.6650 +60070TIP3 H290274 7.898 10.621 6.944 -0.6069 0.7657 0.2813 +60071TIP3 OH290275 10.263 2.867 8.745 0.4064 -0.4961 -0.5609 +60071TIP3 H190276 10.252 2.901 8.834 0.3413 0.1307 -0.8021 +60071TIP3 H290277 10.174 2.866 8.709 0.6890 1.7923 -1.5120 +60072TIP3 OH290278 7.718 11.379 9.847 -0.3060 -0.1864 -0.1113 +60072TIP3 H190279 7.718 11.325 9.769 -0.5590 -0.0390 -0.2162 +60072TIP3 H290280 7.627 11.410 9.855 -0.4948 -0.9122 0.7283 +60073TIP3 OH290281 10.957 3.890 10.402 0.0974 0.4601 -0.3769 +60073TIP3 H190282 10.976 3.832 10.328 0.5796 0.4974 -0.2906 +60073TIP3 H290283 11.043 3.906 10.442 -0.2090 0.0511 0.4856 +60074TIP3 OH290284 1.208 8.157 9.537 0.0366 0.3213 0.4408 +60074TIP3 H190285 1.200 8.159 9.442 -0.1469 0.6096 0.4616 +60074TIP3 H290286 1.182 8.068 9.561 0.7973 0.0132 0.1594 +60075TIP3 OH290287 4.800 7.085 11.885 0.2620 0.2833 0.6317 +60075TIP3 H190288 4.790 6.997 11.919 -0.8900 0.2081 0.1479 +60075TIP3 H290289 4.713 7.109 11.854 0.9107 0.9208 -0.8333 +60076TIP3 OH290290 10.094 10.186 7.968 0.2173 0.4183 0.4335 +60076TIP3 H190291 10.045 10.247 8.024 1.5641 2.4273 -0.4528 +60076TIP3 H290292 10.155 10.143 8.027 -0.7840 -0.1381 1.0876 +60077TIP3 OH290293 3.556 2.515 8.093 0.1354 -0.0804 -0.3026 +60077TIP3 H190294 3.615 2.477 8.028 -0.6014 -2.2290 0.1933 +60077TIP3 H290295 3.611 2.529 8.170 0.5350 0.3304 -0.6631 +60078TIP3 OH290296 7.767 9.380 8.677 0.1515 0.4384 -0.3408 +60078TIP3 H190297 7.756 9.360 8.584 -0.1923 1.4085 -0.5201 +60078TIP3 H290298 7.694 9.438 8.698 -0.7313 -1.0655 0.9562 +60079TIP3 OH290299 3.333 10.303 9.748 -0.4369 -0.0532 0.4748 +60079TIP3 H190300 3.253 10.301 9.801 -1.7585 -1.0824 -1.4243 +60079TIP3 H290301 3.305 10.339 9.664 0.4584 -2.7388 -1.1114 +60080TIP3 OH290302 6.552 9.721 10.944 -0.5493 0.2447 0.2181 +60080TIP3 H190303 6.631 9.752 10.988 -0.0330 -0.0555 -0.4934 +60080TIP3 H290304 6.579 9.642 10.898 -1.5425 -0.5363 0.9294 +60081TIP3 OH290305 9.563 4.367 12.456 -0.2035 0.9859 -0.2307 +60081TIP3 H190306 9.487 4.313 12.476 -1.4581 2.5308 -0.6160 +60081TIP3 H290307 9.597 4.331 12.374 -0.8313 0.5913 -0.3245 +60082TIP3 OH290308 6.920 3.122 12.473 -0.6152 0.2803 0.4690 +60082TIP3 H190309 7.015 3.110 12.478 -0.3105 1.4380 -1.3742 +60082TIP3 H290310 6.883 3.039 12.500 0.9437 -0.2901 0.9359 +60083TIP3 OH290311 7.961 0.585 8.118 0.0997 0.2030 0.3960 +60083TIP3 H190312 7.869 0.569 8.096 -0.1503 -0.3301 1.7213 +60083TIP3 H290313 8.010 0.553 8.042 -0.7389 -1.1176 0.3751 +60084TIP3 OH290314 5.364 7.545 12.811 0.1246 -0.1959 0.6989 +60084TIP3 H190315 5.391 7.565 12.721 1.5549 -0.1826 1.1119 +60084TIP3 H290316 5.402 7.460 12.829 -1.2132 -0.7766 0.8898 +60085TIP3 OH290317 3.754 3.222 13.054 0.5548 0.1315 -0.0596 +60085TIP3 H190318 3.670 3.260 13.030 0.6504 0.7408 0.5270 +60085TIP3 H290319 3.819 3.279 13.013 0.6830 -0.2847 -0.4350 +60086TIP3 OH290320 5.366 3.068 8.306 0.4918 -0.2929 0.8365 +60086TIP3 H190321 5.342 2.976 8.297 1.1003 -0.2891 -1.5580 +60086TIP3 H290322 5.287 3.116 8.279 1.4487 -0.2439 -2.3145 +60087TIP3 OH290323 0.584 6.472 14.387 -0.6309 0.0492 0.0898 +60087TIP3 H190324 0.539 6.492 14.305 1.1250 -1.8465 -1.4482 +60087TIP3 H290325 0.532 6.516 14.454 -3.5983 -0.3844 -1.7329 +60088TIP3 OH290326 7.739 7.909 13.074 0.0102 -0.1936 -0.2421 +60088TIP3 H190327 7.743 7.963 12.995 0.5459 -1.5002 -1.1492 +60088TIP3 H290328 7.679 7.955 13.132 -0.2806 0.8781 -1.3570 +60089TIP3 OH290329 3.168 1.562 10.465 -0.1313 0.2608 0.3152 +60089TIP3 H190330 3.129 1.640 10.425 -0.4364 -0.6910 -1.3487 +60089TIP3 H290331 3.235 1.534 10.403 -1.7081 -2.2096 -0.4752 +60090TIP3 OH290332 2.500 6.447 13.119 0.0035 0.1466 0.1872 +60090TIP3 H190333 2.432 6.380 13.123 0.2604 -0.1440 -0.2963 +60090TIP3 H290334 2.574 6.409 13.166 1.3543 -1.3367 -2.8801 +60091TIP3 OH290335 0.434 9.770 13.743 0.2666 0.5568 0.2027 +60091TIP3 H190336 0.414 9.856 13.780 -1.3517 1.2733 -2.0660 +60091TIP3 H290337 0.352 9.742 13.703 1.5877 -0.5268 -1.9403 +60092TIP3 OH290338 6.466 5.872 12.370 0.4186 0.3531 -0.2076 +60092TIP3 H190339 6.440 5.961 12.394 1.3404 0.3546 0.8776 +60092TIP3 H290340 6.534 5.849 12.433 0.2724 -1.0900 -0.5319 +60093TIP3 OH290341 2.142 2.337 13.193 0.2900 0.0974 0.2151 +60093TIP3 H190342 2.146 2.369 13.103 2.6716 0.6908 0.4641 +60093TIP3 H290343 2.157 2.242 13.186 -1.6760 -0.2200 -0.1347 +60094TIP3 OH290344 7.526 9.911 10.933 0.2369 -0.3988 0.2896 +60094TIP3 H190345 7.466 9.839 10.915 0.7685 -1.1905 1.5001 +60094TIP3 H290346 7.610 9.882 10.896 1.1350 -1.6847 3.0283 +60095TIP3 OH290347 1.633 11.095 13.791 0.2379 -0.3355 0.5078 +60095TIP3 H190348 1.704 11.135 13.842 -0.4539 1.7981 -0.0875 +60095TIP3 H290349 1.673 11.075 13.706 0.2190 0.7079 0.2317 +60096TIP3 OH290350 9.402 4.355 13.538 0.1781 -0.8998 -0.2006 +60096TIP3 H190351 9.340 4.293 13.500 1.5366 -1.8194 -1.0256 +60096TIP3 H290352 9.364 4.441 13.522 -1.2393 -1.4641 0.0118 +60097TIP3 OH290353 6.808 11.421 11.110 -0.1536 0.0121 0.2143 +60097TIP3 H190354 6.814 11.356 11.180 0.1874 1.1457 1.2705 +60097TIP3 H290355 6.896 11.429 11.075 -0.3617 -0.6939 -0.4916 +60098TIP3 OH290356 0.657 7.184 13.624 -0.2576 -0.2507 0.8637 +60098TIP3 H190357 0.689 7.099 13.595 -0.8455 -0.0117 -0.5223 +60098TIP3 H290358 0.667 7.241 13.548 -1.5825 0.4690 1.2055 +60099TIP3 OH290359 5.691 1.723 15.162 -0.0667 0.0819 0.0147 +60099TIP3 H190360 5.614 1.777 15.145 -0.8719 -1.2181 -0.6219 +60099TIP3 H290361 5.738 1.722 15.078 1.1753 1.6323 0.6499 +60100TIP3 OH290362 5.729 11.391 15.144 0.5414 -0.4570 -0.1814 +60100TIP3 H190363 5.750 11.411 15.235 -0.8197 1.4304 -0.2355 +60100TIP3 H290364 5.675 11.464 15.115 -1.0157 -2.1652 -1.8203 +60101TIP3 OH290365 9.403 11.420 14.629 -0.1272 -0.6213 0.3641 +60101TIP3 H190366 9.486 11.453 14.594 0.3858 -0.0887 2.0152 +60101TIP3 H290367 9.418 11.327 14.643 0.1088 -0.5713 0.4437 +60102TIP3 OH290368 6.755 11.543 8.730 -0.1055 0.1267 0.1193 +60102TIP3 H190369 6.679 11.517 8.678 -0.4500 1.8346 -0.2903 +60102TIP3 H290370 6.784 11.462 8.772 -1.9895 -0.6132 0.0975 +60103TIP3 OH290371 7.325 8.058 11.518 -0.1823 -0.3236 -0.0777 +60103TIP3 H190372 7.416 8.081 11.501 -0.5126 -0.1106 -1.7195 +60103TIP3 H290373 7.277 8.141 11.513 -0.7178 -0.6862 -1.1727 +60104TIP3 OH290374 2.742 3.594 11.881 0.3318 0.1327 0.2244 +60104TIP3 H190375 2.812 3.590 11.816 1.1980 -0.5140 1.1700 +60104TIP3 H290376 2.778 3.550 11.958 -0.6842 0.8430 1.1328 +60105TIP3 OH290377 3.068 10.721 10.280 0.0408 0.3592 0.5777 +60105TIP3 H190378 3.049 10.726 10.186 -1.5997 0.5143 0.8814 +60105TIP3 H290379 2.986 10.748 10.322 0.6699 0.0471 2.0633 +60106TIP3 OH290380 7.412 2.040 11.596 -0.2852 -0.5514 0.8526 +60106TIP3 H190381 7.429 2.132 11.576 1.2003 -1.1295 -0.8424 +60106TIP3 H290382 7.455 2.025 11.680 -1.2657 0.4784 1.5608 +60107TIP3 OH290383 9.904 5.223 8.577 -0.6205 -0.2493 -0.5680 +60107TIP3 H190384 9.822 5.260 8.544 -0.2347 -0.3370 -1.6333 +60107TIP3 H290385 9.938 5.170 8.505 -0.4019 -1.4877 0.3988 +60108TIP3 OH290386 7.934 11.454 10.946 0.2293 0.2132 -0.6258 +60108TIP3 H190387 7.858 11.510 10.931 -1.3391 -1.6322 0.0272 +60108TIP3 H290388 7.906 11.367 10.916 1.7690 -0.6913 0.4240 +60109TIP3 OH290389 6.905 1.643 12.763 -0.3778 0.3643 0.0456 +60109TIP3 H190390 6.886 1.572 12.701 0.3654 -0.1232 0.3579 +60109TIP3 H290391 6.843 1.712 12.740 -2.7431 -1.2147 1.2076 +60110TIP3 OH290392 4.931 11.133 9.547 -0.1132 0.2237 0.4757 +60110TIP3 H190393 4.955 11.044 9.522 0.1688 0.8305 -1.5282 +60110TIP3 H290394 5.014 11.180 9.550 -0.4485 0.9186 -0.6405 +60111TIP3 OH290395 7.251 2.765 14.844 -0.5165 0.0587 -0.2466 +60111TIP3 H190396 7.224 2.783 14.754 2.2411 0.6199 -1.0310 +60111TIP3 H290397 7.178 2.714 14.881 -3.1487 2.4123 -1.7602 +60112TIP3 OH290398 9.365 5.248 14.769 0.1312 -0.0769 -0.0525 +60112TIP3 H190399 9.407 5.323 14.727 0.1797 -1.1076 -1.9457 +60112TIP3 H290400 9.273 5.255 14.743 0.2557 -0.9955 -0.7845 +60113TIP3 OH290401 11.421 0.523 10.790 -0.0268 -0.2950 0.4045 +60113TIP3 H190402 11.362 0.499 10.862 -1.2171 2.0737 0.3128 +60113TIP3 H290403 11.451 0.439 10.754 -1.5405 -1.5489 1.9228 +60114TIP3 OH290404 8.597 11.139 14.668 0.3969 -0.2123 0.1045 +60114TIP3 H190405 8.571 11.053 14.701 -0.5469 0.4531 1.1587 +60114TIP3 H290406 8.525 11.165 14.611 -0.0659 0.5326 1.0099 +60115TIP3 OH290407 6.181 3.162 15.199 -0.5137 0.0259 0.2319 +60115TIP3 H190408 6.090 3.143 15.177 -0.6359 0.9203 -0.0893 +60115TIP3 H290409 6.214 3.081 15.238 -1.2056 -0.5807 -0.4096 +60116TIP3 OH290410 9.317 9.859 9.005 0.6473 -0.3611 0.1280 +60116TIP3 H190411 9.318 9.850 8.910 -0.7920 0.9947 -0.0548 +60116TIP3 H290412 9.400 9.821 9.034 0.6923 -1.6707 -1.5690 +60117TIP3 OH290413 6.587 5.172 14.441 0.1260 0.0855 0.4517 +60117TIP3 H190414 6.564 5.229 14.514 0.4629 -0.0181 0.6415 +60117TIP3 H290415 6.578 5.227 14.364 -2.4376 -0.4140 0.3348 +60118TIP3 OH290416 4.540 4.952 12.126 -0.0672 0.0751 -0.1344 +60118TIP3 H190417 4.521 4.953 12.220 0.3500 -1.2435 -0.0155 +60118TIP3 H290418 4.542 4.859 12.103 -1.5013 0.4000 -1.7469 +60119TIP3 OH290419 1.864 6.483 7.454 -0.2705 -0.4213 -0.0951 +60119TIP3 H190420 1.804 6.441 7.393 1.1754 0.4021 -2.2061 +60119TIP3 H290421 1.908 6.411 7.498 -0.3451 -1.0889 -1.0865 +60120TIP3 OH290422 10.522 0.918 11.709 0.7966 -0.1027 -0.2574 +60120TIP3 H190423 10.447 0.935 11.653 1.3259 1.8144 -0.4494 +60120TIP3 H290424 10.597 0.912 11.650 1.1129 0.2656 0.0912 +60121TIP3 OH290425 7.784 5.265 15.664 0.2427 -0.0987 0.0045 +60121TIP3 H190426 7.722 5.289 15.733 0.3417 0.6440 -0.1648 +60121TIP3 H290427 7.729 5.247 15.587 0.3108 2.5313 -0.7419 +60122TIP3 OH290428 6.164 8.923 9.839 0.2990 -0.0218 -0.1484 +60122TIP3 H190429 6.235 8.904 9.900 -1.1410 0.2782 1.7438 +60122TIP3 H290430 6.151 8.841 9.792 0.7861 -0.6055 0.6975 +60123TIP3 OH290431 0.525 2.890 13.186 0.2682 0.0769 -0.4893 +60123TIP3 H190432 0.514 2.818 13.249 1.2612 0.6795 0.4025 +60123TIP3 H290433 0.497 2.968 13.234 -1.7772 0.2031 -1.7844 +60124TIP3 OH290434 10.755 5.385 13.412 -0.4874 0.3394 -0.2693 +60124TIP3 H190435 10.812 5.448 13.455 0.5815 -0.5503 -0.3289 +60124TIP3 H290436 10.761 5.306 13.467 -0.7728 -0.1218 -0.8827 +60125TIP3 OH290437 10.573 3.077 11.382 -0.0490 0.2881 -0.5520 +60125TIP3 H190438 10.523 3.117 11.453 -0.0893 -0.2612 -0.2703 +60125TIP3 H290439 10.571 3.143 11.312 -2.1017 -0.1375 -0.9702 +60126TIP3 OH290440 6.203 1.744 12.940 -0.5061 -0.4474 0.5062 +60126TIP3 H190441 6.202 1.811 13.009 -0.1656 0.3455 -0.2286 +60126TIP3 H290442 6.220 1.662 12.986 -0.9324 -0.0336 1.4349 +60127TIP3 OH290443 5.747 8.557 9.731 0.2325 -0.1094 -0.0382 +60127TIP3 H190444 5.799 8.633 9.703 -0.0062 0.2134 0.3735 +60127TIP3 H290445 5.669 8.595 9.771 -1.2015 -0.6016 -2.2213 +60128TIP3 OH290446 11.551 3.988 10.324 0.4435 -0.1398 1.0585 +60128TIP3 H190447 11.587 3.900 10.314 -1.8299 -0.9711 -0.3564 +60128TIP3 H290448 11.463 3.974 10.359 -0.1726 1.5284 0.2506 +60129TIP3 OH290449 10.553 0.758 7.709 -0.0782 0.1501 -0.0668 +60129TIP3 H190450 10.486 0.717 7.763 -0.4919 0.3450 -0.4267 +60129TIP3 H290451 10.539 0.721 7.622 0.6830 -0.2805 -0.0175 +60130TIP3 OH290452 6.977 6.852 14.698 -0.0885 0.2340 -0.1891 +60130TIP3 H190453 6.981 6.816 14.610 0.6870 -0.6843 0.1978 +60130TIP3 H290454 6.949 6.778 14.753 -1.1770 0.9545 0.2556 +60131TIP3 OH290455 10.870 2.802 10.502 -0.0238 0.0110 0.1153 +60131TIP3 H190456 10.876 2.865 10.431 -1.2906 -0.7331 -0.6912 +60131TIP3 H290457 10.903 2.720 10.466 -1.8181 -0.6796 -0.0527 +60132TIP3 OH290458 11.561 6.846 14.171 -0.0807 0.4550 -0.1927 +60132TIP3 H190459 11.516 6.930 14.181 0.2275 0.6758 -0.6065 +60132TIP3 H290460 11.494 6.781 14.190 0.1827 0.7921 2.1183 +60133TIP3 OH290461 8.757 4.521 9.742 0.6764 -0.1719 -0.1827 +60133TIP3 H190462 8.823 4.462 9.777 -0.5390 -1.9627 -0.7688 +60133TIP3 H290463 8.682 4.511 9.801 0.4634 0.8508 -0.2591 +60134TIP3 OH290464 8.735 7.483 14.904 0.3597 -0.0085 -0.0806 +60134TIP3 H190465 8.779 7.433 14.835 -0.0313 1.1254 -1.2069 +60134TIP3 H290466 8.726 7.571 14.867 -0.5322 0.4418 1.1397 +60135TIP3 OH290467 10.691 8.174 8.916 0.0716 0.0500 0.2615 +60135TIP3 H190468 10.622 8.233 8.946 -2.3846 -0.7624 -3.1859 +60135TIP3 H290469 10.676 8.093 8.964 -1.8794 -0.3005 -0.8366 +60136TIP3 OH290470 4.039 2.346 12.821 -0.5636 0.3455 -0.3935 +60136TIP3 H190471 4.129 2.377 12.824 -0.1104 -0.9458 -0.0334 +60136TIP3 H290472 4.006 2.375 12.736 0.5253 -0.0225 -0.9543 +60137TIP3 OH290473 4.799 9.784 8.812 -0.4104 0.1976 -0.2733 +60137TIP3 H190474 4.882 9.806 8.771 -0.7766 -0.8703 -1.6520 +60137TIP3 H290475 4.812 9.696 8.848 -1.1820 -0.3436 -1.2674 +60138TIP3 OH290476 5.960 11.231 8.889 -0.8225 0.0234 -0.4461 +60138TIP3 H190477 5.922 11.255 8.973 0.4671 1.1410 -0.1511 +60138TIP3 H290478 6.041 11.281 8.884 -0.4545 -0.6683 -1.9889 +60139TIP3 OH290479 4.654 4.214 13.419 -0.7858 -0.3561 -0.1096 +60139TIP3 H190480 4.579 4.236 13.364 0.4261 -1.0986 -2.1561 +60139TIP3 H290481 4.670 4.293 13.470 -1.2790 0.7746 -1.6441 +60140TIP3 OH290482 7.322 1.242 11.919 0.3903 -0.0987 0.0900 +60140TIP3 H190483 7.347 1.250 12.011 -1.7828 -2.0852 0.9339 +60140TIP3 H290484 7.229 1.265 11.917 0.1701 -1.0016 -1.4399 +60141TIP3 OH290485 1.529 1.335 13.448 -0.2158 0.1227 0.2884 +60141TIP3 H190486 1.616 1.364 13.422 -0.4372 0.6938 0.1616 +60141TIP3 H290487 1.521 1.364 13.539 -0.2874 0.1127 0.2854 +60142TIP3 OH290488 6.007 2.836 9.631 -0.1029 0.4539 -0.6091 +60142TIP3 H190489 6.097 2.809 9.609 -0.5522 -0.0791 -1.8867 +60142TIP3 H290490 5.997 2.812 9.723 0.6978 -0.5309 -0.7604 +60143TIP3 OH290491 9.721 11.188 14.454 -0.5182 -0.5206 0.7187 +60143TIP3 H190492 9.664 11.239 14.396 0.7366 2.0749 1.6119 +60143TIP3 H290493 9.700 11.220 14.542 0.6788 -1.2054 1.2819 +60144TIP3 OH290494 2.776 5.374 8.719 0.2035 0.0732 0.3851 +60144TIP3 H190495 2.743 5.427 8.791 -1.0705 -0.0004 -0.1244 +60144TIP3 H290496 2.870 5.394 8.715 0.2455 0.2285 1.9119 +60145TIP3 OH290497 8.399 11.234 13.588 0.4985 -0.2005 -0.5090 +60145TIP3 H190498 8.321 11.208 13.540 0.0580 -1.2775 0.7445 +60145TIP3 H290499 8.459 11.160 13.579 0.7488 -0.0497 -0.1317 +60146TIP3 OH290500 5.879 5.037 8.371 0.0002 0.7821 0.3815 +60146TIP3 H190501 5.864 5.126 8.338 0.8931 1.0326 0.6193 +60146TIP3 H290502 5.876 5.046 8.466 1.0651 0.7577 0.4348 +60147TIP3 OH290503 9.062 7.672 12.205 0.2270 -0.1991 0.0249 +60147TIP3 H190504 9.002 7.689 12.132 -0.1670 0.5305 0.5133 +60147TIP3 H290505 9.125 7.610 12.169 0.5379 0.8004 -1.2012 +60148TIP3 OH290506 4.010 2.476 9.723 -0.2299 -0.2637 -0.6139 +60148TIP3 H190507 3.946 2.408 9.743 -0.6785 0.5582 0.9070 +60148TIP3 H290508 4.053 2.494 9.806 0.3431 0.8486 -1.1303 +60149TIP3 OH290509 8.982 0.295 8.778 0.3435 -0.2160 0.1495 +60149TIP3 H190510 8.906 0.264 8.827 -1.4814 2.9572 -0.3868 +60149TIP3 H290511 9.019 0.365 8.831 0.5554 0.8264 -1.2999 +60150TIP3 OH290512 4.068 4.148 13.688 0.0197 -0.1237 0.6088 +60150TIP3 H190513 4.008 4.160 13.614 0.9565 1.9361 0.0920 +60150TIP3 H290514 4.142 4.100 13.652 0.9393 1.7414 -0.1519 +60151TIP3 OH290515 7.373 4.267 10.780 -0.0725 0.1518 0.9025 +60151TIP3 H190516 7.461 4.299 10.761 -0.8183 1.5415 -0.3615 +60151TIP3 H290517 7.335 4.248 10.694 -1.9340 2.1782 1.2093 +60152TIP3 OH290518 5.640 2.543 11.582 0.3287 0.2438 0.2944 +60152TIP3 H190519 5.566 2.531 11.522 0.8920 0.9451 -0.5579 +60152TIP3 H290520 5.700 2.471 11.561 0.1077 -0.0575 0.6733 +60153TIP3 OH290521 8.420 11.246 14.472 -0.0411 -0.2104 -0.1247 +60153TIP3 H190522 8.461 11.333 14.467 -0.4188 -0.0594 -0.7113 +60153TIP3 H290523 8.329 11.262 14.449 -0.2936 -0.6425 0.5591 +60154TIP3 OH290524 6.422 4.124 11.394 -0.0226 -0.3143 0.0697 +60154TIP3 H190525 6.487 4.163 11.336 0.7455 -0.7341 0.6325 +60154TIP3 H290526 6.365 4.197 11.418 -0.6654 -0.2301 -1.5858 +60155TIP3 OH290527 8.567 11.568 7.329 -0.6341 0.4955 0.5081 +60155TIP3 H190528 8.516 11.575 7.248 -0.5439 2.7850 0.5862 +60155TIP3 H290529 8.503 11.585 7.398 -0.5548 -0.7043 0.8984 +60156TIP3 OH290530 5.516 7.659 11.844 0.0528 -0.6518 0.3031 +60156TIP3 H190531 5.566 7.660 11.926 1.6131 -2.3757 -0.5635 +60156TIP3 H290532 5.512 7.751 11.818 0.3570 -0.1726 1.8232 +60157TIP3 OH290533 3.311 1.123 10.764 0.3144 -0.0331 -0.3410 +60157TIP3 H190534 3.282 1.176 10.690 -0.9439 0.6328 0.5912 +60157TIP3 H290535 3.373 1.179 10.811 0.7647 -0.2854 -0.6225 +60158TIP3 OH290536 7.132 1.298 11.614 -0.4987 -0.9964 -0.2226 +60158TIP3 H190537 7.215 1.346 11.618 -0.9126 -0.2244 -0.6055 +60158TIP3 H290538 7.156 1.211 11.580 0.2779 -1.1049 0.5809 +60159TIP3 OH290539 2.941 3.282 14.271 -0.4347 0.4614 0.3969 +60159TIP3 H190540 2.885 3.282 14.349 -1.4722 -2.8978 -0.1991 +60159TIP3 H290541 3.012 3.221 14.293 0.9164 1.7451 -0.2711 +60160TIP3 OH290542 3.707 1.397 7.776 0.5760 -0.2830 -0.4204 +60160TIP3 H190543 3.712 1.442 7.692 1.3606 -1.6169 -1.1257 +60160TIP3 H290544 3.795 1.407 7.813 0.0165 0.9809 0.6434 +60161TIP3 OH290545 3.146 7.107 13.383 0.1022 0.6014 0.1335 +60161TIP3 H190546 3.063 7.080 13.344 -0.2076 3.6707 -1.6666 +60161TIP3 H290547 3.210 7.044 13.349 -0.8104 0.9116 -2.4258 +60162TIP3 OH290548 9.155 8.727 8.185 0.2593 -0.1551 0.3503 +60162TIP3 H190549 9.222 8.790 8.157 0.3291 -0.5716 -0.4372 +60162TIP3 H290550 9.205 8.656 8.225 0.3812 -0.9565 -1.1734 +60163TIP3 OH290551 3.323 11.193 8.986 -0.4186 0.0105 -0.1402 +60163TIP3 H190552 3.406 11.202 8.938 -0.0241 -1.1899 0.2736 +60163TIP3 H290553 3.303 11.099 8.981 -0.0393 -0.2794 2.5435 +60164TIP3 OH290554 2.552 0.917 8.041 -0.1561 -0.1893 0.1219 +60164TIP3 H190555 2.568 0.946 7.951 -0.9980 1.4131 0.4628 +60164TIP3 H290556 2.633 0.935 8.087 0.2890 -1.0417 -0.2969 +60165TIP3 OH290557 10.459 3.933 11.205 0.4312 0.1621 -0.0334 +60165TIP3 H190558 10.378 3.913 11.252 1.1960 -1.1793 0.7770 +60165TIP3 H290559 10.441 4.015 11.160 -2.3539 -1.4381 -2.1514 +60166TIP3 OH290560 0.457 4.819 10.717 -0.0876 0.6837 -0.6383 +60166TIP3 H190561 0.393 4.805 10.786 -0.4974 -0.7430 -1.2843 +60166TIP3 H290562 0.424 4.770 10.642 0.3620 2.1681 -1.8616 +60167TIP3 OH290563 6.425 0.608 11.439 0.0809 -0.1360 -0.0274 +60167TIP3 H190564 6.380 0.657 11.507 1.6186 2.1313 -0.5149 +60167TIP3 H290565 6.387 0.639 11.357 1.7991 1.1934 -0.3966 +60168TIP3 OH290566 4.753 5.926 8.622 -0.1674 -0.3271 0.2579 +60168TIP3 H190567 4.844 5.953 8.631 0.0354 -0.4901 -1.0634 +60168TIP3 H290568 4.708 5.968 8.695 0.8001 0.5438 0.3755 +60169TIP3 OH290569 10.087 4.058 10.637 0.2813 -0.0689 -0.2770 +60169TIP3 H190570 10.130 4.076 10.553 1.0237 1.7562 0.4261 +60169TIP3 H290571 10.006 4.108 10.633 0.1250 -0.3031 -0.0510 +60170TIP3 OH290572 11.250 2.382 8.595 -0.4254 -0.0467 -0.1201 +60170TIP3 H190573 11.157 2.360 8.587 -0.1618 -1.2689 0.0015 +60170TIP3 H290574 11.263 2.396 8.689 0.1509 -3.1024 0.3623 +60171TIP3 OH290575 2.785 6.357 13.053 -0.5547 -0.0172 0.5273 +60171TIP3 H190576 2.763 6.441 13.012 0.9236 0.5243 0.7776 +60171TIP3 H290577 2.720 6.297 13.019 0.0534 0.6035 -1.9829 +60172TIP3 OH290578 10.426 0.344 14.235 -0.2141 -0.3182 0.0481 +60172TIP3 H190579 10.341 0.376 14.206 0.5176 0.3863 -1.4508 +60172TIP3 H290580 10.474 0.423 14.259 0.6585 -0.5094 -0.9805 +60173TIP3 OH290581 6.950 6.852 13.301 -0.3000 0.0800 0.0915 +60173TIP3 H190582 6.987 6.937 13.323 1.3780 -0.7577 0.6289 +60173TIP3 H290583 6.858 6.871 13.279 -0.9785 1.5620 3.6142 +60174TIP3 OH290584 5.113 0.583 14.463 0.2685 -0.1047 0.3630 +60174TIP3 H190585 5.019 0.573 14.453 0.2574 -0.9537 1.1656 +60174TIP3 H290586 5.148 0.572 14.375 -0.4521 1.3728 -0.1401 +60175TIP3 OH290587 3.461 5.405 11.486 -0.1806 -0.0004 0.5144 +60175TIP3 H190588 3.394 5.431 11.548 0.0307 1.2597 0.2485 +60175TIP3 H290589 3.501 5.487 11.457 0.2420 -0.5965 -0.7071 +60176TIP3 OH290590 1.672 3.727 14.165 -0.2851 -0.3305 -0.1450 +60176TIP3 H190591 1.724 3.689 14.236 1.0753 -2.2816 -2.0473 +60176TIP3 H290592 1.734 3.783 14.117 -1.5916 2.3013 1.0219 +60177TIP3 OH290593 6.459 3.973 14.610 0.1721 0.1421 -0.2238 +60177TIP3 H190594 6.418 3.902 14.560 0.1456 0.1157 -0.1648 +60177TIP3 H290595 6.480 3.934 14.694 1.1092 -0.0862 -0.5522 +60178TIP3 OH290596 5.397 11.341 13.420 0.6368 0.6158 0.2264 +60178TIP3 H190597 5.339 11.369 13.350 1.8691 -0.7708 -1.4308 +60178TIP3 H290598 5.361 11.382 13.499 -2.4630 -0.0408 -0.7294 +60179TIP3 OH290599 9.884 5.070 8.823 0.2318 -0.9928 -0.8564 +60179TIP3 H190600 9.789 5.076 8.822 0.2006 -1.4817 -1.2556 +60179TIP3 H290601 9.911 5.100 8.737 0.5653 0.8455 -0.1661 +60180TIP3 OH290602 8.380 0.391 12.902 -0.3570 0.9825 0.8891 +60180TIP3 H190603 8.393 0.304 12.940 -3.4403 0.4170 0.8963 +60180TIP3 H290604 8.316 0.377 12.832 1.4839 2.7977 -1.3165 +60181TIP3 OH290605 5.456 2.528 7.944 -0.6041 -0.5009 0.0930 +60181TIP3 H190606 5.505 2.470 7.885 -1.2616 -1.9992 0.9533 +60181TIP3 H290607 5.364 2.505 7.928 -0.8657 0.1460 0.6331 +60182TIP3 OH290608 2.840 7.914 12.789 -0.1098 0.0251 -0.5645 +60182TIP3 H190609 2.825 8.000 12.829 -0.0818 -0.9355 1.6305 +60182TIP3 H290610 2.931 7.918 12.758 -0.2434 0.9055 -0.8936 +60183TIP3 OH290611 5.465 1.939 8.344 0.2951 1.1108 -0.4777 +60183TIP3 H190612 5.444 1.927 8.436 0.3145 1.9426 -0.3534 +60183TIP3 H290613 5.416 2.017 8.318 -0.9404 0.0154 -1.5832 +60184TIP3 OH290614 3.570 7.887 13.382 0.4442 0.0250 -0.0979 +60184TIP3 H190615 3.513 7.920 13.313 1.7135 -0.5636 -1.4930 +60184TIP3 H290616 3.637 7.954 13.393 -0.7396 0.9785 1.9325 +60185TIP3 OH290617 10.748 4.135 10.032 0.2743 0.0292 0.5778 +60185TIP3 H190618 10.720 4.125 10.123 0.5545 0.3461 0.7014 +60185TIP3 H290619 10.692 4.074 9.983 0.8349 -0.9385 1.0926 +60186TIP3 OH290620 8.349 6.004 11.038 0.3614 0.3806 -0.1665 +60186TIP3 H190621 8.290 6.047 11.100 -0.6086 1.2799 -1.6575 +60186TIP3 H290622 8.435 6.039 11.060 -0.4035 3.3819 -1.4432 +60187TIP3 OH290623 11.173 4.289 9.761 0.2967 0.5013 0.2708 +60187TIP3 H190624 11.111 4.220 9.787 1.5587 -0.8110 -0.0708 +60187TIP3 H290625 11.128 4.336 9.691 -0.1798 -0.6796 -0.2440 +60188TIP3 OH290626 6.221 5.040 12.865 -0.3029 0.5172 0.3143 +60188TIP3 H190627 6.303 5.083 12.842 -1.1362 1.2679 -1.4865 +60188TIP3 H290628 6.182 5.095 12.933 0.6825 0.1232 1.2203 +60189TIP3 OH290629 5.354 5.403 12.513 0.3369 0.2604 0.3728 +60189TIP3 H190630 5.414 5.475 12.528 -1.3620 1.9676 -0.6463 +60189TIP3 H290631 5.308 5.393 12.597 0.4669 0.4573 0.4687 +60190TIP3 OH290632 3.295 2.176 11.447 0.0389 0.1890 -0.5682 +60190TIP3 H190633 3.388 2.154 11.458 0.2601 1.0795 -0.5662 +60190TIP3 H290634 3.282 2.181 11.353 -0.2041 -0.7101 -0.5896 +60191TIP3 OH290635 11.086 2.387 13.648 0.1792 -0.2275 0.2260 +60191TIP3 H190636 11.181 2.383 13.634 0.1883 -0.2499 0.2967 +60191TIP3 H290637 11.049 2.347 13.569 0.1799 1.1123 -0.4887 +60192TIP3 OH290638 2.373 8.993 12.626 -0.3148 0.2657 0.1013 +60192TIP3 H190639 2.464 9.015 12.647 0.4182 -1.5615 -0.9190 +60192TIP3 H290640 2.325 9.011 12.707 0.7998 1.9225 0.4577 +60193TIP3 OH290641 2.628 1.344 9.145 -0.5674 0.1642 -0.5072 +60193TIP3 H190642 2.693 1.400 9.188 0.2741 -0.0210 -1.4944 +60193TIP3 H290643 2.545 1.387 9.160 -0.2109 0.4596 0.7164 +60194TIP3 OH290644 0.097 11.503 12.970 0.5350 -0.0957 -0.4690 +60194TIP3 H190645 0.162 11.549 12.917 2.7278 -2.0838 0.3373 +60194TIP3 H290646 0.102 11.545 13.056 -0.2667 0.6091 -0.7441 +60195TIP3 OH290647 8.341 0.566 15.239 0.0198 0.2335 0.0063 +60195TIP3 H190648 8.308 0.557 15.149 2.6242 -0.5993 -0.9719 +60195TIP3 H290649 8.400 0.641 15.235 0.2175 0.1386 1.0139 +60196TIP3 OH290650 8.751 0.420 9.904 -0.0968 0.2608 -0.2003 +60196TIP3 H190651 8.814 0.459 9.964 -0.1224 1.0142 -0.6520 +60196TIP3 H290652 8.735 0.487 9.838 -0.9257 -0.1316 -0.4244 +60197TIP3 OH290653 1.778 2.308 11.763 -0.1966 -0.3852 -0.0264 +60197TIP3 H190654 1.705 2.353 11.720 0.3437 -0.5750 -1.1702 +60197TIP3 H290655 1.744 2.219 11.778 0.3639 -1.0285 -2.2076 +60198TIP3 OH290656 10.356 8.708 15.133 -0.6295 -0.4104 -0.2493 +60198TIP3 H190657 10.265 8.680 15.121 -1.0491 0.4684 0.6817 +60198TIP3 H290658 10.350 8.782 15.193 0.6531 0.0827 -0.6931 +60199TIP3 OH290659 3.803 0.448 9.646 -0.0019 0.3958 -0.3142 +60199TIP3 H190660 3.812 0.542 9.632 -0.0122 0.2062 -1.7464 +60199TIP3 H290661 3.796 0.411 9.558 -0.9287 -0.8585 0.2520 +60200TIP3 OH290662 8.743 3.259 13.892 -0.5329 0.1156 0.0641 +60200TIP3 H190663 8.660 3.221 13.862 -1.4694 0.8487 1.6315 +60200TIP3 H290664 8.720 3.347 13.921 0.8339 0.3901 0.3743 +60201TIP3 OH290665 5.062 0.987 13.559 -0.1663 0.0238 0.1161 +60201TIP3 H190666 4.998 0.992 13.631 0.5880 1.7075 0.7248 +60201TIP3 H290667 5.022 1.036 13.488 -0.6376 -1.1104 -0.4212 +60202TIP3 OH290668 11.365 11.086 8.184 -0.0512 -0.0904 -0.2951 +60202TIP3 H190669 11.418 11.122 8.113 -0.7358 0.2295 -0.6518 +60202TIP3 H290670 11.368 10.991 8.170 -1.7046 0.0399 -1.8925 +60203TIP3 OH290671 0.275 3.808 8.686 -0.0498 -0.2052 0.2294 +60203TIP3 H190672 0.307 3.740 8.745 0.4671 -0.5387 -0.4236 +60203TIP3 H290673 0.290 3.773 8.598 -0.8215 0.2812 -0.1064 +60204TIP3 OH290674 7.340 1.544 12.557 0.3763 -0.1377 -0.2799 +60204TIP3 H190675 7.384 1.568 12.475 1.2437 1.0691 0.4880 +60204TIP3 H290676 7.412 1.519 12.616 -0.0321 0.8085 0.6656 +60205TIP3 OH290677 9.789 1.776 9.310 -0.5537 0.2588 0.0057 +60205TIP3 H190678 9.748 1.811 9.389 -0.5268 -0.6855 0.4440 +60205TIP3 H290679 9.715 1.756 9.252 -0.6362 -0.0655 0.2209 +60206TIP3 OH290680 5.061 6.031 14.244 -0.2624 -0.0151 0.0856 +60206TIP3 H190681 5.017 6.067 14.166 -0.4905 -0.5008 -0.0131 +60206TIP3 H290682 5.128 6.097 14.266 -1.0297 0.7338 0.2379 +60207TIP3 OH290683 9.444 3.502 12.505 -0.3738 -0.7333 -0.0042 +60207TIP3 H190684 9.416 3.411 12.514 -0.0607 -0.9774 -1.3636 +60207TIP3 H290685 9.498 3.504 12.426 -0.0335 0.5559 0.2238 +60208TIP3 OH290686 2.568 4.233 13.323 -0.7277 -0.4623 -0.6065 +60208TIP3 H190687 2.654 4.193 13.314 -0.5705 -0.1757 -0.3880 +60208TIP3 H290688 2.506 4.161 13.308 -0.4472 -0.9058 0.2722 +60209TIP3 OH290689 5.582 10.563 13.384 -0.1871 -0.5106 0.4119 +60209TIP3 H190690 5.652 10.513 13.427 0.0203 0.6232 1.4777 +60209TIP3 H290691 5.505 10.548 13.438 -0.4723 -0.7830 -0.0646 +60210TIP3 OH290692 2.713 10.002 12.197 0.2848 0.2670 0.0277 +60210TIP3 H190693 2.734 10.094 12.187 -1.4094 0.5071 -1.6888 +60210TIP3 H290694 2.720 9.986 12.291 -1.1979 2.6034 0.5982 +60211TIP3 OH290695 10.794 10.782 13.020 0.1377 0.4607 0.4595 +60211TIP3 H190696 10.831 10.694 13.029 1.5944 0.9702 -0.2368 +60211TIP3 H290697 10.810 10.806 12.929 1.1782 2.0200 0.9918 +60212TIP3 OH290698 10.798 4.784 11.350 0.3682 0.5761 -0.2443 +60212TIP3 H190699 10.774 4.844 11.279 -0.2087 1.0535 0.3277 +60212TIP3 H290700 10.894 4.782 11.350 0.3691 0.6462 -0.9675 +60213TIP3 OH290701 5.785 0.743 10.809 0.7237 -0.7202 0.9118 +60213TIP3 H190702 5.829 0.792 10.740 0.7788 -0.1353 1.3596 +60213TIP3 H290703 5.771 0.656 10.771 -1.2931 0.2133 -0.6939 +60214TIP3 OH290704 6.861 5.577 10.659 -0.0167 0.9690 0.0954 +60214TIP3 H190705 6.804 5.537 10.725 0.3137 0.0787 -0.1393 +60214TIP3 H290706 6.826 5.546 10.576 0.8467 0.3521 -0.0500 +60215TIP3 OH290707 0.374 4.701 8.990 0.0260 0.1933 -0.6293 +60215TIP3 H190708 0.283 4.679 9.010 -0.5489 1.5082 -1.6285 +60215TIP3 H290709 0.413 4.618 8.965 -0.7967 -0.4577 0.1650 +60216TIP3 OH290710 4.597 3.480 12.058 -0.2628 -0.2686 0.4205 +60216TIP3 H190711 4.660 3.528 12.112 -1.2945 0.0155 1.4162 +60216TIP3 H290712 4.631 3.391 12.055 1.0309 0.2245 -0.4216 +60217TIP3 OH290713 7.048 11.299 9.030 0.0936 0.1567 -0.2871 +60217TIP3 H190714 7.061 11.213 9.070 -2.0398 0.2497 0.7648 +60217TIP3 H290715 7.128 11.347 9.051 0.1226 -0.6510 1.6837 +60218TIP3 OH290716 3.904 10.569 12.098 0.0762 -0.1064 -0.0250 +60218TIP3 H190717 3.948 10.586 12.014 0.3694 -2.9728 -0.5584 +60218TIP3 H290718 3.856 10.650 12.116 1.0265 1.0802 -2.2971 +60219TIP3 OH290719 6.696 3.498 10.872 -0.1734 0.2361 0.1739 +60219TIP3 H190720 6.671 3.406 10.869 0.1051 0.1822 -0.6497 +60219TIP3 H290721 6.618 3.545 10.843 0.3395 0.1262 -1.4393 +60220TIP3 OH290722 8.907 10.267 10.399 0.1880 0.0808 -0.0710 +60220TIP3 H190723 8.892 10.308 10.314 2.0652 1.2745 0.0935 +60220TIP3 H290724 8.876 10.331 10.463 1.6397 0.5888 0.1627 +60221TIP3 OH290725 8.469 1.324 8.887 -0.0259 0.1360 -0.0280 +60221TIP3 H190726 8.483 1.413 8.856 2.4877 -0.5168 -1.0175 +60221TIP3 H290727 8.519 1.318 8.968 -0.2454 -0.3657 0.0786 +60222TIP3 OH290728 3.846 5.860 12.174 0.1068 0.3425 0.7093 +60222TIP3 H190729 3.853 5.860 12.270 -0.2616 -0.0343 0.7402 +60222TIP3 H290730 3.769 5.807 12.156 -0.3121 1.1062 0.2293 +60223TIP3 OH290731 10.716 7.071 12.604 -0.1063 -0.2948 -0.6452 +60223TIP3 H190732 10.716 7.165 12.622 -1.3886 -0.9074 3.7086 +60223TIP3 H290733 10.790 7.036 12.655 0.9689 -1.6213 -2.9640 +60224TIP3 OH290734 4.016 5.532 10.910 -0.8335 -0.4227 0.1913 +60224TIP3 H190735 3.936 5.522 10.858 1.0092 -0.4546 -2.9301 +60224TIP3 H290736 4.035 5.625 10.906 0.6579 -0.7325 -1.5606 +60225TIP3 OH290737 11.043 1.351 10.404 0.3022 -0.1705 0.7654 +60225TIP3 H190738 11.027 1.259 10.385 -2.3130 0.5716 -1.3357 +60225TIP3 H290739 11.008 1.364 10.492 0.2161 -1.0800 0.8746 +60226TIP3 OH290740 8.694 3.604 9.683 -0.3773 0.4618 -0.0990 +60226TIP3 H190741 8.628 3.535 9.684 0.1614 -0.0536 0.7600 +60226TIP3 H290742 8.664 3.664 9.615 -2.3358 0.8251 0.9976 +60227TIP3 OH290743 10.239 1.136 14.763 0.2414 0.1487 0.1857 +60227TIP3 H190744 10.210 1.049 14.738 -0.2171 0.2224 0.4436 +60227TIP3 H290745 10.216 1.143 14.856 1.4414 0.0678 0.5028 +60228TIP3 OH290746 9.090 0.360 14.465 -0.2619 -0.3360 -0.5965 +60228TIP3 H190747 9.058 0.414 14.393 -0.9797 -0.2709 -0.2408 +60228TIP3 H290748 9.176 0.329 14.436 -0.3007 0.1445 -1.2388 +60229TIP3 OH290749 2.641 11.274 9.987 -0.8952 -0.0459 0.3040 +60229TIP3 H190750 2.734 11.264 9.969 -0.7815 0.2746 0.6996 +60229TIP3 H290751 2.616 11.354 9.941 -0.6493 0.6615 1.3651 +60230TIP3 OH290752 7.105 3.446 13.588 0.0575 0.5004 -0.7800 +60230TIP3 H190753 7.149 3.525 13.558 -0.9215 1.6553 0.7018 +60230TIP3 H290754 7.083 3.463 13.679 1.2086 -2.1249 0.0939 +60231TIP3 OH290755 8.550 10.868 14.124 -0.0988 -0.4388 0.0318 +60231TIP3 H190756 8.528 10.776 14.104 -1.2899 -0.8182 2.7095 +60231TIP3 H290757 8.465 10.912 14.129 0.4009 0.5314 0.1277 +60232TIP3 OH290758 0.598 11.475 13.924 0.5104 -0.4106 0.1246 +60232TIP3 H190759 0.643 11.500 13.844 1.3584 -2.2788 -0.0376 +60232TIP3 H290760 0.647 11.518 13.994 -1.4708 2.9876 -0.3502 +60233TIP3 OH290761 2.075 9.229 14.250 0.4674 -0.4446 -0.2062 +60233TIP3 H190762 2.156 9.180 14.265 0.1055 -1.0989 -0.3131 +60233TIP3 H290763 2.099 9.320 14.264 0.9830 -0.7146 0.7731 +60234TIP3 OH290764 10.593 0.648 14.915 -0.2698 0.2940 0.3845 +60234TIP3 H190765 10.632 0.644 14.828 0.0975 -0.1331 0.5696 +60234TIP3 H290766 10.637 0.579 14.965 -0.1841 0.8033 1.0260 +60235TIP3 OH290767 5.284 1.040 15.034 -0.6568 -1.2773 0.6029 +60235TIP3 H190768 5.306 0.952 15.004 -2.1140 -1.6418 0.5389 +60235TIP3 H290769 5.211 1.027 15.094 -0.7433 -0.1210 0.7690 +60236TIP3 OH290770 7.935 9.896 7.326 0.0324 -0.6584 -0.3710 +60236TIP3 H190771 7.883 9.817 7.341 -0.0524 -0.5001 0.1840 +60236TIP3 H290772 7.940 9.903 7.231 0.8608 -1.8692 -0.4427 +60237TIP3 OH290773 5.383 3.895 10.845 0.3017 0.2664 -0.5256 +60237TIP3 H190774 5.474 3.904 10.819 0.4640 2.2721 0.5613 +60237TIP3 H290775 5.386 3.870 10.937 -0.2446 0.7886 -0.3602 +60238TIP3 OH290776 6.921 2.357 10.070 -0.6048 -0.5949 -0.3163 +60238TIP3 H190777 6.931 2.267 10.101 -0.1931 0.1648 1.9412 +60238TIP3 H290778 7.007 2.381 10.037 -0.4349 -0.7084 0.0378 +60239TIP3 OH290779 6.044 1.767 10.549 0.5548 -0.6719 0.0406 +60239TIP3 H190780 5.959 1.811 10.558 0.3955 -1.0986 0.6638 +60239TIP3 H290781 6.043 1.733 10.459 -0.2946 -1.3924 0.3008 +60240TIP3 OH290782 10.257 1.409 11.592 0.0421 0.0347 0.4139 +60240TIP3 H190783 10.265 1.361 11.510 -1.5931 -1.3144 0.9789 +60240TIP3 H290784 10.278 1.346 11.660 1.3436 1.1287 1.0737 +60241TIP3 OH290785 4.699 8.388 11.378 -0.4115 0.0408 0.2643 +60241TIP3 H190786 4.708 8.476 11.341 -0.7653 -0.2590 -0.5414 +60241TIP3 H290787 4.648 8.339 11.314 -1.4160 -0.3688 1.3180 +60242TIP3 OH290788 1.790 1.326 13.352 0.5064 0.1834 0.0464 +60242TIP3 H190789 1.823 1.288 13.433 -1.2927 -0.3953 0.5604 +60242TIP3 H290790 1.855 1.302 13.286 1.8544 0.4184 1.2473 +60243TIP3 OH290791 3.017 1.702 14.316 0.2571 -0.1074 -0.0527 +60243TIP3 H190792 3.026 1.777 14.257 0.2842 -0.5821 -0.6542 +60243TIP3 H290793 2.936 1.659 14.287 0.3370 -0.4112 0.1759 +60244TIP3 OH290794 1.523 5.424 13.929 -0.2732 0.0259 0.0918 +60244TIP3 H190795 1.567 5.343 13.902 0.0631 -0.2356 1.3860 +60244TIP3 H290796 1.515 5.475 13.848 0.9169 -0.6311 -0.4588 +60245TIP3 OH290797 9.683 2.461 8.822 -0.2359 -0.6232 0.5646 +60245TIP3 H190798 9.643 2.499 8.744 1.3634 -0.1949 -0.0921 +60245TIP3 H290799 9.647 2.511 8.895 -0.2501 0.2902 -0.0601 +60246TIP3 OH290800 11.176 10.724 13.903 -0.4429 0.0822 -0.5587 +60246TIP3 H190801 11.240 10.665 13.942 -0.1530 0.4156 -0.5234 +60246TIP3 H290802 11.194 10.721 13.809 0.2869 0.9297 -0.4636 +60247TIP3 OH290803 2.272 6.213 7.689 -0.0553 0.1277 -0.3889 +60247TIP3 H190804 2.296 6.288 7.634 0.5358 -0.0806 -0.4230 +60247TIP3 H290805 2.354 6.164 7.699 -0.1101 0.2428 0.7941 +60248TIP3 OH290806 10.223 6.774 14.227 0.2925 -0.1585 -0.0975 +60248TIP3 H190807 10.275 6.704 14.187 -2.0760 -1.8967 -0.3159 +60248TIP3 H290808 10.198 6.739 14.313 0.9968 1.4179 0.7914 +60249TIP3 OH290809 6.193 11.398 8.864 0.1006 -0.1981 -0.0973 +60249TIP3 H190810 6.207 11.480 8.912 0.3913 -0.0310 -0.4603 +60249TIP3 H290811 6.272 11.346 8.881 0.6952 0.2922 -1.2422 +60250TIP3 OH290812 0.968 6.294 13.096 0.2607 0.3677 0.3002 +60250TIP3 H190813 0.952 6.204 13.068 0.6946 0.3975 -0.0533 +60250TIP3 H290814 0.948 6.294 13.190 0.2453 -0.0914 0.2992 +60251TIP3 OH290815 0.220 9.225 14.667 0.0328 0.2628 -0.5218 +60251TIP3 H190816 0.246 9.288 14.600 0.2885 1.1552 0.4068 +60251TIP3 H290817 0.177 9.277 14.734 -0.7908 -0.7033 -0.2663 +60252TIP3 OH290818 11.050 9.659 8.469 0.0576 0.0125 0.1264 +60252TIP3 H190819 11.143 9.636 8.470 -0.5229 -2.7528 0.5169 +60252TIP3 H290820 11.020 9.642 8.558 -1.4568 -2.6731 -0.7648 +60253TIP3 OH290821 0.608 8.896 10.998 0.2155 -0.1652 -0.2494 +60253TIP3 H190822 0.651 8.979 11.019 -0.3715 -0.0789 0.7000 +60253TIP3 H290823 0.578 8.863 11.083 1.6086 -2.0315 -0.4030 +60254TIP3 OH290824 6.359 1.800 11.505 -0.1942 0.3310 -0.0027 +60254TIP3 H190825 6.399 1.714 11.520 0.5648 1.0807 3.0059 +60254TIP3 H290826 6.431 1.854 11.470 0.5970 0.7880 2.1820 +60255TIP3 OH290827 8.850 7.463 11.684 0.2570 -0.0420 0.1408 +60255TIP3 H190828 8.893 7.437 11.603 0.1720 -0.8628 0.3557 +60255TIP3 H290829 8.921 7.475 11.747 0.1991 -1.5101 0.5284 +60256TIP3 OH290830 7.023 1.995 8.211 -0.0365 -0.1167 -0.1077 +60256TIP3 H190831 7.006 1.911 8.253 -0.4192 -0.2559 -0.5285 +60256TIP3 H290832 7.085 1.974 8.141 0.6434 0.1235 0.4155 +60257TIP3 OH290833 8.292 11.060 15.043 -0.3639 0.3214 0.4179 +60257TIP3 H190834 8.265 11.150 15.062 -2.1462 0.2782 -1.5384 +60257TIP3 H290835 8.266 11.011 15.121 -2.0899 1.0342 0.3310 +60258TIP3 OH290836 9.634 10.753 13.512 0.3466 0.3066 -0.6508 +60258TIP3 H190837 9.627 10.826 13.450 -0.4310 0.7131 -0.1052 +60258TIP3 H290838 9.703 10.779 13.573 0.3978 0.3739 -0.7379 +60259TIP3 OH290839 3.255 5.477 8.931 0.1970 -0.3693 0.2512 +60259TIP3 H190840 3.257 5.382 8.940 -2.4272 -0.6200 -0.6770 +60259TIP3 H290841 3.278 5.493 8.840 -0.4247 -0.2374 0.1092 +60260TIP3 OH290842 8.702 2.707 7.786 -0.0213 -0.1985 -0.0116 +60260TIP3 H190843 8.667 2.678 7.701 -1.3000 -1.3045 0.8551 +60260TIP3 H290844 8.758 2.636 7.815 -0.8212 -0.5276 0.7690 +60261TIP3 OH290845 8.572 8.842 12.049 0.1802 -0.4695 0.0401 +60261TIP3 H190846 8.491 8.804 12.013 -0.7314 -1.3091 2.7288 +60261TIP3 H290847 8.541 8.907 12.112 1.6672 0.2584 0.0464 +60262TIP3 OH290848 5.510 4.699 12.469 -0.0320 0.0485 0.7445 +60262TIP3 H190849 5.485 4.787 12.495 0.7974 0.7119 -0.5986 +60262TIP3 H290850 5.429 4.659 12.438 -0.7532 -0.2774 2.8722 +60263TIP3 OH290851 9.592 8.754 12.464 0.6307 -0.4294 -0.1156 +60263TIP3 H190852 9.513 8.705 12.440 1.0771 -1.4068 0.3238 +60263TIP3 H290853 9.596 8.746 12.559 -0.4472 2.3363 0.2539 +60264TIP3 OH290854 3.564 9.820 12.712 0.2559 0.3712 0.2540 +60264TIP3 H190855 3.484 9.867 12.686 1.1902 0.7492 -2.2696 +60264TIP3 H290856 3.543 9.728 12.698 0.3060 0.4843 -0.6339 +60265TIP3 OH290857 6.023 0.119 13.484 -0.0667 0.1902 -0.7479 +60265TIP3 H190858 6.084 0.108 13.411 -1.0488 -0.4546 -1.4858 +60265TIP3 H290859 6.062 0.068 13.556 0.4361 0.0749 -1.0978 +60266TIP3 OH290860 8.819 2.695 14.146 0.1362 0.1717 0.0332 +60266TIP3 H190861 8.778 2.634 14.085 2.2345 -0.6935 -0.6084 +60266TIP3 H290862 8.884 2.742 14.093 -0.8142 2.3807 0.7169 +60267TIP3 OH290863 2.083 0.406 10.245 0.1689 0.0700 0.3306 +60267TIP3 H190864 2.128 0.490 10.232 -0.6262 0.2904 -1.2507 +60267TIP3 H290865 2.001 0.416 10.197 -0.0814 -1.5144 0.3898 +60268TIP3 OH290866 5.820 3.182 8.051 0.1271 -0.1560 0.0382 +60268TIP3 H190867 5.800 3.172 8.144 -0.3421 0.1722 -0.0277 +60268TIP3 H290868 5.905 3.139 8.041 1.1548 1.5505 1.0086 +60269TIP3 OH290869 0.155 4.841 15.099 -0.8100 0.2901 -0.2558 +60269TIP3 H190870 0.085 4.896 15.134 0.0674 0.2477 1.7026 +60269TIP3 H290871 0.131 4.752 15.125 -0.7888 0.0799 -0.9335 +60270TIP3 OH290872 1.827 4.618 13.126 -0.0690 -0.4183 -0.2286 +60270TIP3 H190873 1.853 4.698 13.171 -0.7260 -0.0045 -0.5728 +60270TIP3 H290874 1.770 4.572 13.187 -0.5615 -0.0980 -0.4475 +60271TIP3 OH290875 10.889 6.088 15.598 -0.0779 0.0741 0.1970 +60271TIP3 H190876 10.977 6.107 15.564 -0.2858 -1.5132 -1.3802 +60271TIP3 H290877 10.904 6.060 15.688 1.1072 -0.6344 -0.1963 +60272TIP3 OH290878 5.161 5.532 15.065 0.0085 -0.4577 0.4510 +60272TIP3 H190879 5.098 5.481 15.117 -0.3401 -1.4211 -0.8806 +60272TIP3 H290880 5.245 5.489 15.081 0.2226 0.3435 1.6003 +60273TIP3 OH290881 10.580 7.085 14.268 0.4555 0.0973 0.1876 +60273TIP3 H190882 10.543 7.018 14.326 -0.5194 0.4974 0.0462 +60273TIP3 H290883 10.667 7.102 14.303 0.2872 -0.4445 0.8891 +60274TIP3 OH290884 10.279 4.391 14.879 0.0802 0.2470 0.0278 +60274TIP3 H190885 10.278 4.316 14.937 0.8650 0.5853 0.4920 +60274TIP3 H290886 10.197 4.437 14.898 1.2377 1.4924 2.4138 +60275TIP3 OH290887 2.196 6.715 14.227 0.0676 -0.0544 -0.0785 +60275TIP3 H190888 2.109 6.741 14.198 -0.4760 -1.6000 0.0430 +60275TIP3 H290889 2.204 6.749 14.316 -0.0462 0.8348 -0.3985 +60276TIP3 OH290890 8.262 3.203 12.584 0.6333 -0.5437 0.1022 +60276TIP3 H190891 8.316 3.126 12.600 1.5133 -0.1508 -0.8401 +60276TIP3 H290892 8.264 3.214 12.489 -1.0800 -0.4812 0.0496 +60277TIP3 OH290893 6.676 0.238 12.984 0.0508 0.0418 0.8836 +60277TIP3 H190894 6.726 0.294 13.044 0.8528 1.8381 -1.3352 +60277TIP3 H290895 6.585 0.249 13.012 0.1084 2.9964 0.1835 +60278TIP3 OH290896 2.464 11.307 14.397 0.0318 -0.5768 -0.1704 +60278TIP3 H190897 2.428 11.275 14.480 1.4806 0.8948 1.0993 +60278TIP3 H290898 2.557 11.318 14.414 0.0801 1.4249 -1.4343 +60279TIP3 OH290899 1.403 5.237 15.521 -0.0184 -0.0820 -0.4132 +60279TIP3 H190900 1.466 5.305 15.545 0.3165 -1.4148 2.9542 +60279TIP3 H290901 1.456 5.163 15.492 -0.1999 -0.2133 -0.4148 +60280TIP3 OH290902 3.300 7.385 13.738 -0.0375 -0.1422 0.0913 +60280TIP3 H190903 3.267 7.337 13.662 -0.7741 1.2333 -0.4850 +60280TIP3 H290904 3.260 7.472 13.732 2.2401 1.0290 0.3495 +60281TIP3 OH290905 8.948 7.126 14.226 -0.0160 -0.3776 0.5990 +60281TIP3 H190906 8.888 7.061 14.263 0.1715 -0.8690 0.0562 +60281TIP3 H290907 8.996 7.078 14.158 -0.6277 0.5988 -0.5529 +60282TIP3 OH290908 5.268 1.208 12.050 0.6944 -0.0680 -0.2346 +60282TIP3 H190909 5.212 1.156 12.107 1.5565 -1.8272 -0.9101 +60282TIP3 H290910 5.319 1.143 12.001 0.6582 1.3714 -2.3168 +60283TIP3 OH290911 1.167 2.376 11.143 -0.1583 -0.1210 0.4971 +60283TIP3 H190912 1.104 2.378 11.215 -0.2520 1.5377 0.4028 +60283TIP3 H290913 1.113 2.371 11.064 -0.0531 -2.0691 0.5000 +60284TIP3 OH290914 3.018 6.191 10.768 -0.4787 -0.0111 0.2702 +60284TIP3 H190915 2.981 6.270 10.728 -0.5294 -0.2570 -0.1746 +60284TIP3 H290916 3.003 6.122 10.704 0.1695 -0.2466 0.3676 +60285TIP3 OH290917 7.040 10.178 10.333 -0.0606 -0.5456 0.0242 +60285TIP3 H190918 7.066 10.260 10.376 -0.2613 -0.1389 -0.6055 +60285TIP3 H290919 7.122 10.130 10.322 -0.0075 -0.6465 0.8394 +60286TIP3 OH290920 6.160 10.737 9.730 -0.4039 -0.2119 0.1395 +60286TIP3 H190921 6.087 10.780 9.775 -0.5525 -1.6184 1.2826 +60286TIP3 H290922 6.131 10.647 9.717 1.1139 -0.8031 0.6154 +60287TIP3 OH290923 6.401 9.583 11.958 0.8183 -0.1060 -0.9267 +60287TIP3 H190924 6.386 9.495 11.922 0.0311 -0.8255 1.0394 +60287TIP3 H290925 6.318 9.608 11.998 1.3616 1.0629 -0.4815 +60288TIP3 OH290926 9.896 9.258 9.903 0.2551 -0.2506 -0.2626 +60288TIP3 H190927 9.859 9.340 9.935 0.6933 -0.2641 0.3053 +60288TIP3 H290928 9.983 9.282 9.872 0.1796 -0.4092 -0.6030 +60289TIP3 OH290929 6.478 3.224 14.765 0.3978 0.1508 -0.5985 +60289TIP3 H190930 6.526 3.239 14.846 -0.6622 -2.3436 0.6048 +60289TIP3 H290931 6.389 3.254 14.783 -0.2562 -1.8719 -0.1816 +60290TIP3 OH290932 8.994 5.203 13.503 0.3417 -0.4501 -0.6140 +60290TIP3 H190933 9.062 5.155 13.456 -0.9685 -2.3653 -0.6808 +60290TIP3 H290934 8.913 5.160 13.478 -0.9286 1.6913 -0.4644 +60291TIP3 OH290935 9.631 0.318 12.286 0.4240 -0.4905 -0.3380 +60291TIP3 H190936 9.650 0.383 12.218 -1.4741 0.1807 -0.2864 +60291TIP3 H290937 9.717 0.286 12.314 1.2949 0.1856 -2.1081 +60292TIP3 OH290938 9.223 4.251 13.356 0.2636 0.5723 -0.3867 +60292TIP3 H190939 9.154 4.317 13.350 1.4271 1.7682 -1.2899 +60292TIP3 H290940 9.227 4.211 13.269 -1.1445 -1.5155 0.4302 +60293TIP3 OH290941 5.777 5.582 13.578 -0.3536 0.1095 -0.0951 +60293TIP3 H190942 5.748 5.521 13.646 0.8264 0.0886 0.4110 +60293TIP3 H290943 5.750 5.668 13.610 -0.3590 0.0332 0.1065 +60294TIP3 OH290944 3.478 0.859 10.234 -0.3767 -0.0837 0.1684 +60294TIP3 H190945 3.441 0.888 10.151 -3.6474 -0.6428 1.2991 +60294TIP3 H290946 3.454 0.927 10.297 0.5798 -0.4826 1.0018 +60295TIP3 OH290947 9.182 3.941 14.202 0.0712 -0.3103 -0.0545 +60295TIP3 H190948 9.266 3.905 14.172 0.4169 0.1884 0.2902 +60295TIP3 H290949 9.137 3.966 14.121 0.3462 -0.3862 -0.2344 +60296TIP3 OH290950 5.366 6.067 10.760 0.2713 0.0699 0.0161 +60296TIP3 H190951 5.419 6.055 10.681 0.2641 0.1167 0.0043 +60296TIP3 H290952 5.276 6.059 10.731 0.2875 -0.9977 0.1921 +60297TIP3 OH290953 4.421 0.059 7.124 0.0207 0.0643 -0.8830 +60297TIP3 H190954 4.341 0.113 7.118 0.2327 0.4794 -0.1454 +60297TIP3 H290955 4.388 -0.031 7.128 -0.3574 0.1556 -1.7723 +60298TIP3 OH290956 4.206 1.737 9.325 0.5015 0.3497 -0.2983 +60298TIP3 H190957 4.171 1.664 9.274 1.1749 0.4573 -0.9347 +60298TIP3 H290958 4.132 1.797 9.335 -0.1031 -0.4768 0.3736 +60299TIP3 OH290959 4.433 2.917 12.826 -0.3419 0.0054 0.4390 +60299TIP3 H190960 4.524 2.931 12.798 -0.7762 2.0330 -0.1514 +60299TIP3 H290961 4.400 2.849 12.766 -0.1026 1.5009 -1.5017 +60300TIP3 OH290962 7.756 9.744 14.071 -0.4876 -0.2782 0.0845 +60300TIP3 H190963 7.846 9.738 14.039 -0.5941 1.2134 -0.5449 +60300TIP3 H290964 7.755 9.688 14.149 0.5418 -1.6196 -0.8216 +60301TIP3 OH290965 1.879 8.061 13.437 0.1876 -0.1838 0.4365 +60301TIP3 H190966 1.962 8.015 13.423 -1.1023 -2.5854 0.1504 +60301TIP3 H290967 1.879 8.131 13.372 1.2525 -1.2221 -0.7274 +60302TIP3 OH290968 4.092 9.231 13.277 0.5852 0.0287 0.1578 +60302TIP3 H190969 4.128 9.167 13.216 -0.1289 0.6663 -0.9746 +60302TIP3 H290970 4.107 9.193 13.364 -0.3625 -1.9534 -0.4941 +60303TIP3 OH290971 9.108 9.000 10.781 -0.2636 0.4573 -0.4868 +60303TIP3 H190972 9.059 9.074 10.816 -1.9191 -0.4844 -0.6963 +60303TIP3 H290973 9.064 8.923 10.816 1.7975 -0.4781 0.2512 +60304TIP3 OH290974 6.751 10.291 12.789 0.0218 -0.2884 0.1725 +60304TIP3 H190975 6.773 10.336 12.870 1.7820 0.0969 -0.4652 +60304TIP3 H290976 6.724 10.362 12.729 -0.7837 -0.5164 0.2478 +60305TIP3 OH290977 7.863 9.872 12.678 0.1648 -0.0773 -0.6280 +60305TIP3 H190978 7.873 9.968 12.677 -0.0007 -0.0631 -0.9943 +60305TIP3 H290979 7.951 9.838 12.667 0.3353 0.0260 0.3164 +60306TIP3 OH290980 8.710 0.218 9.703 0.1835 -0.2691 -0.4232 +60306TIP3 H190981 8.794 0.189 9.739 -0.0565 -0.4719 -0.0189 +60306TIP3 H290982 8.710 0.313 9.715 0.4950 -0.2291 -0.7260 +60307TIP3 OH290983 0.524 3.598 7.045 -0.1951 -0.3625 0.5052 +60307TIP3 H190984 0.525 3.569 6.954 1.0652 0.3034 0.2837 +60307TIP3 H290985 0.435 3.580 7.076 -0.6348 -0.5796 -0.8532 +60308TIP3 OH290986 8.858 10.855 7.942 -0.6438 -0.2711 -0.0415 +60308TIP3 H190987 8.791 10.792 7.917 -1.3479 0.5037 -0.1427 +60308TIP3 H290988 8.809 10.932 7.970 0.2105 0.4001 -0.3694 +60309TIP3 OH290989 4.366 5.433 10.009 0.4618 0.3873 0.1902 +60309TIP3 H190990 4.289 5.397 9.965 1.2204 0.1376 -0.9910 +60309TIP3 H290991 4.425 5.457 9.937 3.1323 -2.9861 1.0211 +60310TIP3 OH290992 6.219 3.684 11.888 -0.3545 0.2105 -0.2302 +60310TIP3 H190993 6.176 3.763 11.921 -0.7989 0.9500 -2.3910 +60310TIP3 H290994 6.281 3.716 11.822 0.4071 -1.1639 -0.2280 +60311TIP3 OH290995 10.892 2.105 12.783 0.0886 -0.0019 0.0840 +60311TIP3 H190996 10.802 2.075 12.768 -0.2835 0.8456 0.5361 +60311TIP3 H290997 10.920 2.139 12.698 -0.3934 0.6582 0.1810 +60312TIP3 OH290998 0.236 8.420 9.902 -0.2723 -0.1022 0.3226 +60312TIP3 H190999 0.188 8.368 9.837 0.7983 -2.0481 0.9967 +60312TIP3 H291000 0.302 8.467 9.850 -0.2065 -0.6996 -0.1461 +60313TIP3 OH291001 7.932 4.379 11.776 0.5689 -0.8150 0.2894 +60313TIP3 H191002 7.880 4.397 11.699 0.1333 -2.1949 0.2311 +60313TIP3 H291003 7.882 4.415 11.849 1.1219 0.7534 -0.0616 +60314TIP3 OH291004 9.300 4.089 8.311 -0.4753 -0.0013 0.2652 +60314TIP3 H191005 9.265 4.072 8.399 -2.8385 -1.3265 -0.8323 +60314TIP3 H291006 9.233 4.144 8.269 -1.3357 -2.5192 -1.9071 +60315TIP3 OH291007 1.233 6.152 9.072 0.0727 0.2493 -0.7123 +60315TIP3 H191008 1.297 6.083 9.055 2.1007 1.2175 2.2459 +60315TIP3 H291009 1.280 6.233 9.053 -0.3285 0.9731 1.2047 +60316TIP3 OH291010 1.888 0.002 10.072 0.0613 -0.5066 -0.4557 +60316TIP3 H191011 1.914 -0.024 9.983 -0.6308 0.3296 -0.9085 +60316TIP3 H291012 1.807 0.051 10.060 -1.0972 -2.0197 0.8231 +60317TIP3 OH291013 5.812 3.721 12.223 0.4098 -0.8016 0.6082 +60317TIP3 H191014 5.721 3.714 12.252 0.6527 -1.5565 1.2464 +60317TIP3 H291015 5.852 3.638 12.251 0.6456 -1.6726 -2.0020 +60318TIP3 OH291016 5.610 8.383 11.391 -0.1032 -0.7145 0.3834 +60318TIP3 H191017 5.683 8.399 11.451 0.8027 -1.5227 -0.4464 +60318TIP3 H291018 5.627 8.295 11.357 -0.0228 0.0947 -1.7917 +60319TIP3 OH291019 8.114 5.281 11.350 0.4451 0.2487 -0.5383 +60319TIP3 H191020 8.204 5.291 11.318 1.3987 -0.5569 1.7348 +60319TIP3 H291021 8.091 5.191 11.329 -0.5275 0.9016 -2.5986 +60320TIP3 OH291022 5.638 2.946 10.856 0.1727 0.2481 -0.1576 +60320TIP3 H191023 5.691 2.942 10.936 -0.9965 -0.4309 0.6063 +60320TIP3 H291024 5.638 2.857 10.823 -0.3019 0.2863 -0.2726 +60321TIP3 OH291025 1.878 9.754 13.230 0.5463 0.1763 -0.0309 +60321TIP3 H191026 1.864 9.753 13.325 -1.2806 -0.5791 -0.2667 +60321TIP3 H291027 1.793 9.729 13.193 1.3069 0.1570 -1.8607 +60322TIP3 OH291028 6.806 3.403 13.444 -0.2151 0.5297 0.1339 +60322TIP3 H191029 6.900 3.405 13.459 -0.1916 1.4139 -0.0763 +60322TIP3 H291030 6.767 3.432 13.527 -0.3044 0.2769 0.1835 +60323TIP3 OH291031 11.171 8.586 13.030 -0.0475 -0.5573 0.4638 +60323TIP3 H191032 11.173 8.611 12.938 -0.2167 -0.9833 0.3457 +60323TIP3 H291033 11.117 8.508 13.033 0.5998 -1.0011 0.8112 +60324TIP3 OH291034 0.315 1.429 7.988 0.0538 0.3039 -0.5333 +60324TIP3 H191035 0.337 1.496 8.052 0.2497 -0.4791 0.2340 +60324TIP3 H291036 0.298 1.478 7.907 1.1875 1.2021 -0.2580 +60325TIP3 OH291037 11.108 5.886 10.616 -0.1869 -0.3794 0.6541 +60325TIP3 H191038 11.130 5.945 10.688 -0.7065 0.7223 -0.0672 +60325TIP3 H291039 11.038 5.831 10.650 -0.2102 -0.0820 1.0959 +60326TIP3 OH291040 6.997 5.308 10.653 -0.0722 0.1539 -0.7366 +60326TIP3 H191041 6.979 5.388 10.604 -0.4460 -0.7206 -2.0552 +60326TIP3 H291042 7.091 5.312 10.671 0.2499 0.0641 -2.3189 +60327TIP3 OH291043 9.540 1.993 14.917 -0.3263 0.2989 -0.8217 +60327TIP3 H191044 9.558 1.962 15.006 -1.8171 -2.8925 -1.4690 +60327TIP3 H291045 9.572 1.923 14.861 -0.2873 1.8021 -2.7784 +60328TIP3 OH291046 0.793 4.470 7.205 -0.4025 -0.2044 -0.1194 +60328TIP3 H191047 0.883 4.440 7.193 -0.3635 -0.1837 0.1090 +60328TIP3 H291048 0.802 4.559 7.240 -0.5154 0.0132 -0.6302 +60329TIP3 OH291049 1.314 3.526 11.503 -0.1585 0.4166 -0.4545 +60329TIP3 H191050 1.251 3.529 11.574 -0.5501 -2.4397 -0.5654 +60329TIP3 H291051 1.262 3.507 11.425 0.6230 -0.3577 -0.8187 +60330TIP3 OH291052 8.738 10.723 14.282 0.3831 -0.3107 0.3209 +60330TIP3 H191053 8.683 10.758 14.211 1.3325 0.3562 -0.1123 +60330TIP3 H291054 8.823 10.708 14.240 0.6084 -1.0820 1.0403 +60331TIP3 OH291055 2.224 0.308 10.894 0.1358 0.8133 -0.3128 +60331TIP3 H191056 2.214 0.362 10.815 1.0991 1.9437 0.3064 +60331TIP3 H291057 2.161 0.236 10.882 -0.3604 1.4380 -1.6926 +60332TIP3 OH291058 3.084 9.594 9.030 -0.3029 -0.3873 -0.3101 +60332TIP3 H191059 3.101 9.517 9.085 2.8344 -1.2423 -2.2237 +60332TIP3 H291060 3.040 9.655 9.089 1.1664 -1.9230 2.6586 +60333TIP3 OH291061 10.820 10.767 9.586 -0.5087 0.3745 0.1145 +60333TIP3 H191062 10.836 10.836 9.650 0.4023 0.5352 -0.2706 +60333TIP3 H291063 10.729 10.781 9.558 -1.0904 0.0054 1.7025 +60334TIP3 OH291064 1.428 9.453 10.819 0.2787 0.0150 -0.2343 +60334TIP3 H191065 1.473 9.421 10.742 0.6607 1.5904 -0.7035 +60334TIP3 H291066 1.454 9.393 10.889 0.4754 -1.0226 -1.1666 +60335TIP3 OH291067 5.064 2.021 11.969 -0.8082 -0.3493 -0.1504 +60335TIP3 H191068 5.061 2.001 11.876 0.4659 -1.0387 -0.0674 +60335TIP3 H291069 5.000 1.962 12.009 -3.2009 1.6451 -0.8096 +60336TIP3 OH291070 10.002 7.956 12.932 0.3630 -0.1146 0.0003 +60336TIP3 H191071 10.084 7.907 12.937 1.7022 1.9407 -0.4705 +60336TIP3 H291072 10.003 8.012 13.009 -2.3410 -2.3959 1.8975 +60337TIP3 OH291073 9.916 1.919 7.797 0.2014 0.0168 0.3777 +60337TIP3 H191074 9.835 1.962 7.769 0.0361 -0.0626 0.7255 +60337TIP3 H291075 9.960 1.895 7.716 -0.8188 -1.2597 0.1592 +60338TIP3 OH291076 11.259 10.788 11.049 0.0303 -0.4180 -0.3846 +60338TIP3 H191077 11.219 10.859 10.999 0.3414 -0.2262 -0.3646 +60338TIP3 H291078 11.185 10.730 11.071 -0.1323 -0.4297 -0.9327 +60339TIP3 OH291079 2.367 11.507 14.222 -0.1153 0.4552 0.0897 +60339TIP3 H191080 2.276 11.488 14.200 0.4822 -0.2926 -1.9863 +60339TIP3 H291081 2.396 11.432 14.273 -0.1299 -0.2703 -0.9418 +60340TIP3 OH291082 5.905 7.760 11.654 -0.1400 0.4525 -0.0538 +60340TIP3 H191083 5.869 7.678 11.689 0.1073 0.1808 -0.4323 +60340TIP3 H291084 5.848 7.828 11.689 0.0534 0.1771 0.8042 +60341TIP3 OH291085 0.685 4.325 14.607 0.4313 0.6882 -0.1384 +60341TIP3 H191086 0.638 4.378 14.671 -2.9021 -1.2094 -0.7812 +60341TIP3 H291087 0.731 4.260 14.660 0.3478 1.0850 0.4376 +60342TIP3 OH291088 1.080 4.396 12.202 -0.0120 -0.4726 0.0444 +60342TIP3 H191089 1.017 4.443 12.148 2.0967 0.1310 -2.0632 +60342TIP3 H291090 1.111 4.461 12.265 -0.6745 -0.4650 0.3692 +60343TIP3 OH291091 8.715 8.578 12.946 -0.5276 -0.1817 -0.2257 +60343TIP3 H191092 8.641 8.564 13.005 -1.7129 -0.0438 -1.6184 +60343TIP3 H291093 8.751 8.490 12.932 0.1008 -0.1559 1.0773 +60344TIP3 OH291094 8.529 5.307 9.796 -0.0245 0.7246 -0.7021 +60344TIP3 H191095 8.554 5.307 9.889 0.5923 -1.8314 -0.8040 +60344TIP3 H291096 8.551 5.396 9.766 -0.2328 1.6135 1.5685 +60345TIP3 OH291097 3.388 4.531 9.952 -0.2414 -0.0539 -0.1102 +60345TIP3 H191098 3.325 4.460 9.963 -0.7849 0.2159 -1.3064 +60345TIP3 H291099 3.363 4.572 9.869 0.4796 1.1111 0.2312 +60346TIP3 OH291100 9.237 8.028 13.334 -0.2160 0.3313 0.4571 +60346TIP3 H191101 9.328 8.025 13.304 -0.1244 -1.3953 0.8231 +60346TIP3 H291102 9.200 7.944 13.308 -1.1068 0.1512 2.1717 +60347TIP3 OH291103 7.129 0.235 10.288 0.3190 -0.2728 -0.2045 +60347TIP3 H191104 7.089 0.207 10.205 -1.2264 1.4696 -0.1119 +60347TIP3 H291105 7.054 0.255 10.345 1.3571 -1.4290 1.6394 +60348TIP3 OH291106 8.490 0.426 13.436 0.6790 0.6823 0.3817 +60348TIP3 H191107 8.512 0.449 13.527 -0.9345 -1.4186 1.4014 +60348TIP3 H291108 8.496 0.508 13.388 0.2920 2.1331 2.6749 +60349TIP3 OH291109 10.957 6.115 10.348 0.7175 0.0548 -0.1412 +60349TIP3 H191110 10.939 6.106 10.255 1.4673 1.3665 -0.4291 +60349TIP3 H291111 11.051 6.133 10.353 0.7178 -0.1455 0.8831 +60350TIP3 OH291112 10.905 2.561 9.170 -0.0984 0.6153 -0.2087 +60350TIP3 H191113 10.856 2.490 9.211 -1.3489 2.5483 1.8227 +60350TIP3 H291114 10.952 2.518 9.098 -1.3133 -2.1173 0.4831 +60351TIP3 OH291115 3.500 4.713 11.899 -0.2292 0.6690 -0.0801 +60351TIP3 H191116 3.591 4.690 11.881 -0.4760 1.4811 -2.8616 +60351TIP3 H291117 3.478 4.778 11.832 -1.8773 3.1297 2.5681 +60352TIP3 OH291118 0.134 9.444 14.512 0.0138 -0.2926 0.0958 +60352TIP3 H191119 0.103 9.506 14.579 1.1339 0.0214 0.3323 +60352TIP3 H291120 0.055 9.397 14.485 -0.4331 -0.5848 1.7957 +60353TIP3 OH291121 2.562 4.785 12.989 -0.2739 0.0490 0.1302 +60353TIP3 H191122 2.552 4.858 13.050 0.9804 0.6822 -0.3818 +60353TIP3 H291123 2.612 4.822 12.916 -1.8519 -0.6372 -1.3602 +60354TIP3 OH291124 10.203 6.360 10.602 -0.4826 0.0408 0.1083 +60354TIP3 H191125 10.196 6.265 10.586 1.1448 -0.0201 -0.4135 +60354TIP3 H291126 10.245 6.394 10.523 2.6205 0.5914 1.8614 +60355TIP3 OH291127 7.632 0.720 9.843 0.2396 0.2181 -0.0370 +60355TIP3 H191128 7.633 0.626 9.826 -1.1874 0.1442 0.1826 +60355TIP3 H291129 7.609 0.728 9.936 0.5814 0.7842 0.0053 +60356TIP3 OH291130 11.160 1.448 11.423 0.0796 -0.0026 -0.5346 +60356TIP3 H191131 11.095 1.483 11.362 1.0587 2.0522 -0.4861 +60356TIP3 H291132 11.227 1.516 11.428 1.6501 -1.5250 0.3464 +60357TIP3 OH291133 0.152 10.637 14.625 -0.2507 0.1209 0.2472 +60357TIP3 H191134 0.129 10.698 14.695 -2.6659 0.5911 -0.8530 +60357TIP3 H291135 0.197 10.565 14.669 0.9540 1.7579 1.8354 +60358TIP3 OH291136 2.668 7.279 9.206 0.1126 -0.0245 0.2824 +60358TIP3 H191137 2.596 7.305 9.149 0.3747 0.7147 0.2670 +60358TIP3 H291138 2.695 7.193 9.174 -2.1128 -1.3134 1.6045 +60359TIP3 OH291139 1.649 7.725 10.337 0.4297 0.3451 -0.1158 +60359TIP3 H191140 1.729 7.676 10.355 1.1384 1.4260 -0.2398 +60359TIP3 H291141 1.578 7.667 10.366 1.3368 0.1439 1.8243 +60360TIP3 OH291142 3.882 3.349 15.062 -0.4609 0.4711 0.4400 +60360TIP3 H191143 3.962 3.326 15.016 -1.9663 -0.9511 -1.6875 +60360TIP3 H291144 3.851 3.267 15.100 -0.5584 1.1519 1.9173 +60361TIP3 OH291145 0.995 4.014 13.207 -0.0450 0.1266 -0.5917 +60361TIP3 H191146 0.934 4.084 13.231 -2.2594 0.3992 -5.6801 +60361TIP3 H291147 0.966 3.939 13.259 -1.0629 1.6231 1.1354 +60362TIP3 OH291148 8.288 5.422 11.930 -0.2911 -0.4322 0.2338 +60362TIP3 H191149 8.204 5.443 11.889 0.0797 -1.6423 -1.2120 +60362TIP3 H291150 8.264 5.384 12.015 -1.0659 2.1013 1.2472 +60363TIP3 OH291151 7.035 9.486 14.626 -0.5635 -0.1209 0.3793 +60363TIP3 H191152 7.004 9.396 14.616 -0.1579 -0.2443 0.1997 +60363TIP3 H291153 7.019 9.527 14.540 0.3152 -0.3616 0.0883 +60364TIP3 OH291154 11.244 5.047 11.405 0.7863 -0.0590 -0.1861 +60364TIP3 H191155 11.275 4.959 11.426 2.0113 0.3178 -0.3299 +60364TIP3 H291156 11.304 5.077 11.336 1.1001 1.3214 0.6663 +60365TIP3 OH291157 4.558 8.994 12.465 -0.0885 0.1986 -0.2973 +60365TIP3 H191158 4.502 9.069 12.485 -1.7351 -1.4431 1.7024 +60365TIP3 H291159 4.517 8.954 12.388 -0.0558 0.5167 -0.4827 +60366TIP3 OH291160 7.138 4.911 10.474 -0.0374 0.7508 0.9722 +60366TIP3 H191161 7.140 5.000 10.440 -0.3618 1.3384 2.4023 +60366TIP3 H291162 7.063 4.870 10.430 -1.3075 1.9226 1.9390 +60367TIP3 OH291163 0.974 0.346 14.699 0.7704 0.6014 0.0213 +60367TIP3 H191164 0.891 0.392 14.696 0.7344 0.5989 0.7146 +60367TIP3 H291165 0.961 0.268 14.645 -0.3410 -0.4394 1.7110 +60368TIP3 OH291166 1.436 9.440 11.742 -0.5517 -0.2756 -0.1298 +60368TIP3 H191167 1.432 9.506 11.811 -0.9262 0.7030 -1.0619 +60368TIP3 H291168 1.523 9.450 11.703 0.1181 -1.6354 0.9508 +60369TIP3 OH291169 9.180 1.721 11.887 -0.0225 0.2926 0.4935 +60369TIP3 H191170 9.160 1.814 11.895 0.8174 0.4953 0.3071 +60369TIP3 H291171 9.135 1.694 11.807 2.1249 1.2339 -1.1030 +60370TIP3 OH291172 4.470 0.385 7.610 -0.4825 0.2903 -0.2406 +60370TIP3 H191173 4.479 0.390 7.515 2.6091 -1.1812 -0.1683 +60370TIP3 H291174 4.555 0.353 7.640 -2.4245 -2.8600 2.7028 +60371TIP3 OH291175 9.719 11.521 14.907 -0.3798 0.0398 0.5185 +60371TIP3 H191176 9.663 11.482 14.975 -0.3351 -0.9861 -0.0091 +60371TIP3 H291177 9.741 11.608 14.941 -2.0139 0.3364 0.8800 +60372TIP3 OH291178 11.544 5.765 13.362 0.0754 0.2831 -0.5784 +60372TIP3 H191179 11.460 5.787 13.321 -0.5187 -0.1601 0.3513 +60372TIP3 H291180 11.549 5.823 13.438 -0.6866 -1.4872 0.8975 +60373TIP3 OH291181 1.396 10.820 14.069 0.2190 0.3622 0.3543 +60373TIP3 H191182 1.462 10.755 14.046 -0.0199 0.3985 -0.4466 +60373TIP3 H291183 1.392 10.879 13.994 0.5910 1.4461 1.1490 +60374TIP3 OH291184 5.246 10.694 8.442 -0.6315 -0.4228 -0.1161 +60374TIP3 H191185 5.247 10.711 8.348 -0.6951 -1.2854 -0.2799 +60374TIP3 H291186 5.225 10.601 8.450 2.6504 -1.2417 0.6063 +60375TIP3 OH291187 0.110 1.413 11.754 0.2356 0.0468 0.0772 +60375TIP3 H191188 0.125 1.335 11.807 -0.2892 -0.0048 0.1534 +60375TIP3 H291189 0.194 1.429 11.711 0.2737 -0.7106 -0.1443 +60376TIP3 OH291190 3.082 1.260 13.866 0.2861 0.0175 -0.1491 +60376TIP3 H191191 3.130 1.284 13.787 1.6755 -1.0239 0.3410 +60376TIP3 H291192 3.106 1.328 13.929 -0.5525 0.6569 -0.5026 +60377TIP3 OH291193 0.874 1.331 14.873 -0.3434 0.0900 0.4125 +60377TIP3 H191194 0.788 1.352 14.909 0.5243 0.4569 2.3624 +60377TIP3 H291195 0.881 1.236 14.880 -0.5566 0.0647 0.2950 +60378TIP3 OH291196 1.599 5.373 9.821 0.1948 0.5670 0.1149 +60378TIP3 H191197 1.624 5.333 9.904 1.8939 2.6115 0.6769 +60378TIP3 H291198 1.567 5.460 9.845 0.3910 1.0654 -1.3464 +60379TIP3 OH291199 4.091 6.125 9.742 0.7104 0.0276 0.1653 +60379TIP3 H191200 4.056 6.045 9.702 0.0397 0.3620 0.0841 +60379TIP3 H291201 4.185 6.107 9.750 0.7602 -0.3002 -0.9577 +60380TIP3 OH291202 4.842 5.550 13.722 0.0382 -0.0626 0.1898 +60380TIP3 H191203 4.867 5.468 13.766 -1.0210 0.2276 1.3922 +60380TIP3 H291204 4.772 5.586 13.777 2.1163 2.9477 1.1581 +60381TIP3 OH291205 1.041 8.433 10.409 -0.0083 0.0858 0.5855 +60381TIP3 H191206 1.043 8.445 10.504 -0.8737 3.4649 0.3033 +60381TIP3 H291207 1.054 8.521 10.374 0.6890 -1.1243 -2.4730 +60382TIP3 OH291208 8.381 4.968 8.570 0.0964 -0.2449 0.1618 +60382TIP3 H191209 8.419 4.974 8.658 0.8899 2.2065 -0.2635 +60382TIP3 H291210 8.402 5.052 8.530 -2.0678 -0.4981 -1.6591 +60383TIP3 OH291211 0.157 5.359 11.820 0.2003 0.0185 -0.1174 +60383TIP3 H191212 0.198 5.286 11.866 -0.2542 0.6629 1.3987 +60383TIP3 H291213 0.067 5.360 11.853 0.5088 1.9534 0.8477 +60384TIP3 OH291214 0.498 0.237 9.793 -0.0920 0.4283 0.4080 +60384TIP3 H191215 0.557 0.276 9.857 -1.6097 2.6951 0.5591 +60384TIP3 H291216 0.531 0.267 9.708 0.2750 -0.2024 0.3249 +60385TIP3 OH291217 1.219 10.695 13.406 -0.7230 -0.1411 0.1685 +60385TIP3 H191218 1.266 10.713 13.487 -0.6245 -0.6809 0.2316 +60385TIP3 H291219 1.179 10.779 13.383 -1.3795 -0.1632 1.1736 +60386TIP3 OH291220 0.412 9.352 8.180 0.5297 0.4582 -0.6076 +60386TIP3 H191221 0.425 9.283 8.115 1.7773 1.1961 -1.1909 +60386TIP3 H291222 0.479 9.337 8.246 0.9432 1.2089 -0.8424 +60387TIP3 OH291223 10.943 7.858 8.537 -0.1372 -0.2760 0.3894 +60387TIP3 H191224 10.929 7.910 8.458 1.9662 0.5054 0.4685 +60387TIP3 H291225 10.934 7.921 8.608 1.4219 -0.1855 0.5404 +60388TIP3 OH291226 0.388 2.950 14.332 -0.0812 -0.0396 0.6408 +60388TIP3 H191227 0.374 2.879 14.268 1.7026 -0.0298 0.2031 +60388TIP3 H291228 0.415 2.905 14.412 -0.6229 0.0544 0.8792 +60389TIP3 OH291229 5.103 2.721 10.811 0.0811 0.2461 0.1236 +60389TIP3 H191230 5.177 2.774 10.840 1.3339 0.0776 -2.4887 +60389TIP3 H291231 5.073 2.676 10.890 1.7831 1.4802 1.5416 +60390TIP3 OH291232 1.484 3.724 10.228 0.5302 -1.1442 0.0703 +60390TIP3 H191233 1.556 3.667 10.255 0.4535 -0.6933 1.3016 +60390TIP3 H291234 1.507 3.810 10.263 -0.2461 -0.8287 -0.1729 +60391TIP3 OH291235 9.120 6.319 10.404 -0.3367 0.2340 -0.4291 +60391TIP3 H191236 9.213 6.314 10.382 0.1476 -0.4670 1.5595 +60391TIP3 H291237 9.077 6.262 10.341 0.8487 -1.1164 -0.0612 +60392TIP3 OH291238 4.591 6.879 9.045 0.0886 -0.1449 -0.2312 +60392TIP3 H191239 4.533 6.924 8.984 1.3993 0.0104 -1.4032 +60392TIP3 H291240 4.582 6.929 9.126 -1.3701 -0.1111 -0.3762 +60393TIP3 OH291241 5.832 1.315 13.854 -0.7015 0.0178 -0.2636 +60393TIP3 H191242 5.800 1.403 13.837 0.9262 0.7912 0.4349 +60393TIP3 H291243 5.828 1.271 13.769 -1.7480 0.6778 -0.5716 +60394TIP3 OH291244 10.173 2.411 15.093 -0.1964 0.5514 -0.3523 +60394TIP3 H191245 10.215 2.407 15.007 0.1210 -0.7300 -0.1614 +60394TIP3 H291246 10.079 2.408 15.074 -0.1205 -0.5270 -0.6523 +60395TIP3 OH291247 6.472 2.986 11.548 -0.1751 0.2349 0.3102 +60395TIP3 H191248 6.506 3.071 11.578 -0.5286 -0.4116 2.7507 +60395TIP3 H291249 6.378 2.990 11.569 -0.6360 0.0360 -1.5754 +60396TIP3 OH291250 5.945 3.248 13.440 -0.3485 0.2585 -0.7012 +60396TIP3 H191251 5.864 3.197 13.451 -0.5364 0.7049 0.1169 +60396TIP3 H291252 5.926 3.307 13.367 -1.3096 1.3389 0.3634 +60397TIP3 OH291253 8.985 10.081 10.623 0.0829 -0.5721 0.3528 +60397TIP3 H191254 8.903 10.082 10.671 0.7461 3.2521 1.7780 +60397TIP3 H291255 8.966 10.127 10.542 0.5740 -0.6332 0.2010 +60398TIP3 OH291256 5.980 11.449 15.065 -0.6268 -0.6366 -0.1652 +60398TIP3 H191257 5.887 11.427 15.078 -0.6912 0.2587 1.0405 +60398TIP3 H291258 5.978 11.527 15.009 -0.6427 -0.2888 0.3082 +60399TIP3 OH291259 6.104 6.738 13.617 0.1062 0.4519 0.4627 +60399TIP3 H191260 6.169 6.681 13.577 1.7186 0.0916 3.3092 +60399TIP3 H291261 6.129 6.826 13.590 2.2949 0.3850 1.9752 +60400TIP3 OH291262 5.940 5.898 12.565 -0.0880 0.3903 0.0174 +60400TIP3 H191263 5.888 5.969 12.601 -0.2611 -0.8401 2.4028 +60400TIP3 H291264 6.030 5.929 12.570 -0.1747 0.5134 0.8915 +60401TIP3 OH291265 9.839 0.202 12.579 0.6106 -0.2744 -0.7984 +60401TIP3 H191266 9.934 0.190 12.569 0.8737 -0.2226 1.1365 +60401TIP3 H291267 9.806 0.116 12.603 0.7131 0.2839 1.6484 +60402TIP3 OH291268 5.837 0.419 13.882 0.5184 -0.3036 -0.0275 +60402TIP3 H191269 5.868 0.375 13.961 0.3795 -0.5722 -0.1218 +60402TIP3 H291270 5.914 0.466 13.850 0.1412 1.2140 1.1952 +60403TIP3 OH291271 8.109 2.013 14.153 0.1596 0.2158 0.0221 +60403TIP3 H191272 8.105 2.107 14.172 0.7448 0.0725 0.9052 +60403TIP3 H291273 8.200 1.989 14.171 0.1901 -0.3865 -0.8904 +60404TIP3 OH291274 5.998 10.956 14.079 -0.0331 -0.2403 -0.8530 +60404TIP3 H191275 6.085 10.979 14.112 0.7963 -1.7070 -1.9057 +60404TIP3 H291276 5.977 10.873 14.121 -1.6609 0.8490 0.6035 +60405TIP3 OH291277 9.561 10.031 13.347 -0.1373 0.2311 -0.1172 +60405TIP3 H191278 9.545 9.946 13.386 0.1355 -0.0983 -0.7011 +60405TIP3 H291279 9.504 10.091 13.395 -3.9915 -0.9918 -2.6853 +60406TIP3 OH291280 7.563 3.769 14.676 -0.4449 -0.3097 -0.0603 +60406TIP3 H191281 7.596 3.753 14.588 -0.3369 -0.4984 0.0138 +60406TIP3 H291282 7.489 3.709 14.685 1.2251 -2.3681 0.9684 +60407TIP3 OH291283 0.301 4.882 12.133 -0.1634 0.0788 -0.5033 +60407TIP3 H191284 0.251 4.841 12.204 0.2788 0.0147 -0.2274 +60407TIP3 H291285 0.389 4.891 12.168 -0.3560 1.7052 -0.3832 +60408TIP3 OH291286 2.949 8.617 9.877 -0.3591 0.2427 -0.3535 +60408TIP3 H191287 3.038 8.599 9.907 0.0452 2.2263 -0.2365 +60408TIP3 H291288 2.959 8.686 9.811 -1.8573 1.0758 0.2295 +60409TIP3 OH291289 7.008 0.202 13.128 0.1009 0.6570 -0.3903 +60409TIP3 H191290 7.077 0.213 13.194 -0.9282 0.3512 0.7781 +60409TIP3 H291291 6.930 0.180 13.179 -0.2521 -1.8352 -1.8543 +60410TIP3 OH291292 8.029 1.977 11.335 -0.7086 -0.2171 -0.8255 +60410TIP3 H191293 8.092 1.986 11.407 -0.6020 1.4945 -1.1033 +60410TIP3 H291294 7.945 2.003 11.373 -0.5821 1.0919 -1.3912 +60411TIP3 OH291295 5.881 8.127 10.521 -0.3576 -0.4483 0.2250 +60411TIP3 H191296 5.947 8.103 10.586 1.6482 2.1297 -0.6837 +60411TIP3 H291297 5.908 8.082 10.441 -1.2401 -1.4194 0.4493 +60412TIP3 OH291298 7.421 7.177 14.045 0.5555 0.3492 0.5980 +60412TIP3 H191299 7.409 7.205 14.136 0.6900 -1.4336 1.2116 +60412TIP3 H291300 7.333 7.177 14.008 0.5606 1.5576 0.5735 +60413TIP3 OH291301 5.779 1.344 9.245 0.1758 -0.0749 -0.7753 +60413TIP3 H191302 5.830 1.419 9.277 0.8744 -1.3481 1.2894 +60413TIP3 H291303 5.842 1.292 9.195 0.0544 -0.0048 -1.0020 +60414TIP3 OH291304 5.811 3.368 11.341 -0.2755 0.2378 -0.3013 +60414TIP3 H191305 5.883 3.338 11.397 1.1058 0.5990 -1.8142 +60414TIP3 H291306 5.821 3.320 11.260 0.1178 2.4233 -1.6408 +60415TIP3 OH291307 5.862 4.268 8.746 -0.6062 0.3151 0.0825 +60415TIP3 H191308 5.857 4.350 8.795 -0.0185 -0.1290 0.9207 +60415TIP3 H291309 5.862 4.294 8.654 -0.6613 1.2382 0.3363 +60416TIP3 OH291310 7.068 7.680 12.928 -0.0072 0.4533 -0.4525 +60416TIP3 H191311 7.034 7.664 13.016 -0.0691 0.0215 -0.5510 +60416TIP3 H291312 7.021 7.758 12.898 1.4579 1.8012 0.6442 +60417TIP3 OH291313 10.525 0.482 11.524 -0.1739 -0.1519 0.2876 +60417TIP3 H191314 10.440 0.480 11.479 0.6417 0.8246 -1.4236 +60417TIP3 H291315 10.515 0.550 11.590 -0.5417 0.4241 -0.3416 +60418TIP3 OH291316 7.689 6.046 12.144 -0.1372 0.0649 0.3289 +60418TIP3 H191317 7.677 6.012 12.232 -2.0316 0.4116 0.2395 +60418TIP3 H291318 7.784 6.045 12.131 0.1108 -1.0420 1.9322 +60419TIP3 OH291319 10.771 3.081 13.220 -0.3433 0.4938 0.2079 +60419TIP3 H191320 10.814 3.158 13.184 0.6659 -0.4597 -0.7133 +60419TIP3 H291321 10.829 3.051 13.290 -0.6659 0.4956 0.4802 +60420TIP3 OH291322 4.063 2.088 13.581 -0.0510 0.1848 -0.5742 +60420TIP3 H191323 4.047 2.155 13.515 0.4513 0.6135 -0.2663 +60420TIP3 H291324 4.120 2.131 13.646 0.3099 -0.5505 -0.3964 +60421TIP3 OH291325 4.335 9.067 9.379 -0.1124 0.5368 0.3978 +60421TIP3 H191326 4.370 9.007 9.446 0.4660 -0.9660 -1.1552 +60421TIP3 H291327 4.406 9.130 9.364 0.6616 -0.4711 -0.3459 +60422TIP3 OH291328 8.159 8.491 9.724 0.2211 0.0390 -0.2378 +60422TIP3 H191329 8.093 8.447 9.670 -0.2429 1.3194 -0.7645 +60422TIP3 H291330 8.195 8.559 9.667 -0.6264 1.7714 1.1804 +60423TIP3 OH291331 7.717 1.748 14.198 -0.1653 -0.2356 0.0237 +60423TIP3 H191332 7.707 1.655 14.218 -1.4196 -0.0269 0.4356 +60423TIP3 H291333 7.630 1.786 14.213 0.2099 0.9260 -0.5717 +60424TIP3 OH291334 0.377 5.487 11.735 0.5012 -0.4099 0.7202 +60424TIP3 H191335 0.444 5.454 11.794 0.7545 0.3075 0.8445 +60424TIP3 H291336 0.297 5.439 11.760 0.2851 0.8006 2.5622 +60425TIP3 OH291337 3.191 8.232 7.824 0.4058 -0.2710 -0.1208 +60425TIP3 H191338 3.248 8.289 7.772 0.2204 0.2275 0.2160 +60425TIP3 H291339 3.103 8.263 7.806 0.3289 -0.1831 0.3782 +60426TIP3 OH291340 9.326 3.907 12.434 -0.3211 -0.2093 0.1353 +60426TIP3 H191341 9.249 3.860 12.403 -1.3943 -0.6682 3.1420 +60426TIP3 H291342 9.399 3.848 12.415 -0.9885 -0.8053 -0.6561 +60427TIP3 OH291343 5.172 0.579 11.833 -0.1418 -0.1842 -0.1451 +60427TIP3 H191344 5.190 0.546 11.745 1.6988 -2.7814 1.0539 +60427TIP3 H291345 5.132 0.665 11.819 1.1434 0.0335 -3.4753 +60428TIP3 OH291346 10.162 5.170 9.447 -0.4528 -0.2735 -0.0985 +60428TIP3 H191347 10.208 5.096 9.487 -0.1236 -0.9436 -1.6586 +60428TIP3 H291348 10.226 5.241 9.448 -0.5785 -0.1587 0.8834 +60429TIP3 OH291349 4.359 6.821 12.977 0.1366 -0.1828 0.4231 +60429TIP3 H191350 4.276 6.836 13.022 0.7187 1.1709 1.1393 +60429TIP3 H291351 4.379 6.729 12.993 -1.8809 -0.9292 -0.9722 +60430TIP3 OH291352 11.372 5.599 12.299 -0.0580 0.5034 0.0147 +60430TIP3 H191353 11.292 5.581 12.251 0.4877 -0.0922 -0.6954 +60430TIP3 H291354 11.391 5.517 12.345 -0.2655 0.8847 0.8026 +60431TIP3 OH291355 3.883 1.454 11.977 -0.2522 -0.0446 -1.1084 +60431TIP3 H191356 3.857 1.488 12.063 1.4099 0.3058 -0.7000 +60431TIP3 H291357 3.949 1.516 11.946 -1.1349 0.0693 -2.8616 +60432TIP3 OH291358 7.513 5.643 9.546 0.4374 -0.0849 0.1841 +60432TIP3 H191359 7.531 5.600 9.463 0.4622 -2.3549 1.2891 +60432TIP3 H291360 7.492 5.733 9.522 -1.3539 -1.0892 -2.4363 +60433TIP3 OH291361 4.514 0.281 12.675 -0.3549 0.0504 0.0362 +60433TIP3 H191362 4.574 0.288 12.600 -1.6321 1.4245 -0.9085 +60433TIP3 H291363 4.548 0.344 12.739 0.1604 -0.4018 0.2181 +60434TIP3 OH291364 6.065 4.490 11.338 0.4308 0.0186 0.5331 +60434TIP3 H191365 6.027 4.426 11.278 0.4454 -2.5029 3.0125 +60434TIP3 H291366 6.007 4.566 11.332 -0.4718 -0.7678 -1.4212 +60435TIP3 OH291367 6.479 6.544 12.693 -0.0091 0.3317 1.0987 +60435TIP3 H191368 6.561 6.517 12.734 -0.8481 0.3673 2.8984 +60435TIP3 H291369 6.424 6.465 12.695 0.8996 -0.6391 -2.8920 +60436TIP3 OH291370 6.986 0.823 14.294 0.2288 0.5363 -0.0580 +60436TIP3 H191371 7.058 0.761 14.279 1.3174 1.7819 -0.1765 +60436TIP3 H291372 7.010 0.868 14.375 -1.9680 -1.0967 1.5855 +60437TIP3 OH291373 4.749 1.217 7.144 -0.0279 -0.2339 0.2890 +60437TIP3 H191374 4.665 1.194 7.105 -0.4879 1.1681 0.3852 +60437TIP3 H291375 4.788 1.279 7.083 1.2308 -1.3034 -0.0458 +60438TIP3 OH291376 10.487 10.073 9.799 0.3836 -0.4735 0.2002 +60438TIP3 H191377 10.396 10.104 9.801 0.0099 -1.4763 -0.4219 +60438TIP3 H291378 10.539 10.153 9.788 -0.2611 0.3246 2.4317 +60439TIP3 OH291379 1.063 0.663 8.152 0.0087 -0.0127 -0.0128 +60439TIP3 H191380 1.101 0.608 8.220 1.9856 0.0226 -1.0083 +60439TIP3 H291381 1.031 0.601 8.086 -0.0640 -0.0178 0.0277 +60440TIP3 OH291382 9.061 1.178 12.878 0.2751 -0.0186 -0.8128 +60440TIP3 H191383 9.150 1.207 12.895 0.1945 -0.5721 0.7680 +60440TIP3 H291384 9.008 1.226 12.941 -0.4412 -0.2517 -1.2297 +60441TIP3 OH291385 0.142 3.714 10.610 -0.1198 0.0392 0.0202 +60441TIP3 H191386 0.076 3.652 10.642 -0.1998 0.2925 0.3512 +60441TIP3 H291387 0.131 3.792 10.665 0.1162 0.2730 -0.2563 +60442TIP3 OH291388 6.656 4.407 8.901 0.5019 0.3552 -0.1109 +60442TIP3 H191389 6.633 4.324 8.860 2.7990 0.2385 -1.3370 +60442TIP3 H291390 6.596 4.471 8.862 0.4105 -0.3184 -1.1064 +60443TIP3 OH291391 6.194 7.458 9.505 0.0134 -0.1556 -0.2773 +60443TIP3 H191392 6.147 7.375 9.498 -1.5245 0.8127 -1.8307 +60443TIP3 H291393 6.175 7.504 9.424 0.5599 1.8774 0.6932 +60444TIP3 OH291394 8.816 8.079 10.502 -0.4645 -0.4156 0.3554 +60444TIP3 H191395 8.734 8.041 10.473 0.2594 -1.1844 -0.7389 +60444TIP3 H291396 8.882 8.012 10.484 0.6395 0.7901 -0.2922 +60445TIP3 OH291397 4.744 9.877 12.541 0.0323 0.1039 0.3372 +60445TIP3 H191398 4.658 9.918 12.534 -0.5547 -0.8890 1.2813 +60445TIP3 H291399 4.781 9.913 12.622 0.8695 1.1411 -0.4841 +60446TIP3 OH291400 5.634 8.853 10.299 -0.2655 -0.1133 -0.0848 +60446TIP3 H191401 5.707 8.802 10.333 -1.4971 -0.5847 2.1057 +60446TIP3 H291402 5.558 8.795 10.307 -0.8947 0.2212 -2.6173 +60447TIP3 OH291403 10.169 9.046 11.724 -0.3084 0.2621 0.4197 +60447TIP3 H191404 10.259 9.078 11.720 -0.4924 0.8903 0.9880 +60447TIP3 H291405 10.153 9.008 11.638 0.9017 -1.0106 0.7143 +60448TIP3 OH291406 8.123 1.542 10.574 -0.3582 0.2771 -0.2839 +60448TIP3 H191407 8.140 1.484 10.649 1.7785 0.3697 -0.6242 +60448TIP3 H291408 8.180 1.618 10.590 -1.4459 1.2789 -0.9783 +60449TIP3 OH291409 7.373 6.815 11.040 0.1121 -0.3770 0.3120 +60449TIP3 H191410 7.438 6.816 11.110 -0.3334 -1.3362 0.7613 +60449TIP3 H291411 7.422 6.830 10.960 0.6984 0.2196 0.7717 +60450TIP3 OH291412 7.187 7.235 14.624 0.2253 0.1956 -0.4972 +60450TIP3 H191413 7.147 7.180 14.691 -3.3481 0.9706 -1.7463 +60450TIP3 H291414 7.236 7.174 14.569 -2.2794 -1.5620 -0.9349 +60451TIP3 OH291415 8.272 2.933 8.119 -0.3149 -0.6017 0.3794 +60451TIP3 H191416 8.366 2.934 8.098 -0.6280 3.7392 -1.7597 +60451TIP3 H291417 8.268 2.965 8.210 0.2336 -1.8907 0.8878 +60452TIP3 OH291418 0.222 2.049 10.952 0.0913 0.2210 0.8207 +60452TIP3 H191419 0.190 1.978 11.008 1.3554 -1.6253 -0.6774 +60452TIP3 H291420 0.314 2.029 10.937 -0.1912 0.5027 -1.9737 +60453TIP3 OH291421 5.672 0.966 10.571 0.1593 -0.3525 0.3732 +60453TIP3 H191422 5.642 0.911 10.498 1.4996 -2.5895 1.4142 +60453TIP3 H291423 5.750 1.010 10.537 -0.5377 0.4625 -0.2416 +60454TIP3 OH291424 5.893 1.946 14.344 0.4801 0.3774 0.6789 +60454TIP3 H191425 5.813 1.920 14.390 0.6882 0.5628 1.1510 +60454TIP3 H291426 5.880 2.038 14.323 0.9101 0.6390 1.5036 +60455TIP3 OH291427 7.304 2.837 11.808 -0.3005 0.8000 -0.3118 +60455TIP3 H191428 7.209 2.831 11.820 -0.2284 2.3051 1.4213 +60455TIP3 H291429 7.321 2.931 11.799 1.1000 0.6069 0.1259 +60456TIP3 OH291430 6.838 7.499 11.690 0.0031 -0.5529 -0.6794 +60456TIP3 H191431 6.886 7.497 11.607 0.9067 -1.4008 -0.1636 +60456TIP3 H291432 6.828 7.592 11.710 1.2010 -0.3479 -0.9509 +60457TIP3 OH291433 11.276 1.094 15.313 0.7795 0.1089 -0.0349 +60457TIP3 H191434 11.186 1.073 15.339 1.0628 -0.4868 0.4877 +60457TIP3 H291435 11.314 1.134 15.391 1.1997 -0.3594 0.0027 +60458TIP3 OH291436 8.272 4.008 11.580 -0.2095 -0.0792 0.2772 +60458TIP3 H191437 8.203 4.068 11.606 1.6978 1.6148 1.6994 +60458TIP3 H291438 8.297 4.037 11.492 -0.5274 -0.0007 0.2099 +60459TIP3 OH291439 3.919 1.609 10.801 0.3146 0.0128 0.5989 +60459TIP3 H191440 3.938 1.701 10.781 3.0291 -0.8023 -1.2201 +60459TIP3 H291441 3.879 1.576 10.721 0.4369 -0.6318 0.8045 +60460TIP3 OH291442 10.165 1.718 13.650 0.1137 0.3011 -0.7508 +60460TIP3 H191443 10.105 1.729 13.577 0.1246 -0.7610 -0.9407 +60460TIP3 H291444 10.196 1.806 13.670 -2.9991 1.2136 0.6436 +60461TIP3 OH291445 5.215 10.802 11.149 0.2169 0.1958 -0.0708 +60461TIP3 H191446 5.189 10.891 11.124 -0.1808 -0.2584 -1.3572 +60461TIP3 H291447 5.133 10.761 11.179 0.1438 -0.1293 -0.7066 +60462TIP3 OH291448 9.508 7.600 13.887 -0.1856 -0.2574 0.0381 +60462TIP3 H191449 9.596 7.604 13.850 0.0189 -0.3242 0.5167 +60462TIP3 H291450 9.458 7.547 13.825 -0.5099 1.7128 -1.4893 +60463TIP3 OH291451 10.466 5.459 13.657 0.0031 0.0050 -0.2650 +60463TIP3 H191452 10.395 5.435 13.598 -1.8149 0.7433 1.5364 +60463TIP3 H291453 10.503 5.539 13.619 -0.1477 -0.3534 -1.1808 +60464TIP3 OH291454 4.040 3.456 9.162 -0.3050 0.1216 0.0306 +60464TIP3 H191455 4.075 3.370 9.138 -0.6507 0.2656 -1.0206 +60464TIP3 H291456 3.976 3.437 9.230 -1.7627 -0.6827 -1.4918 +60465TIP3 OH291457 5.763 7.565 13.601 0.0944 -0.4396 -0.1286 +60465TIP3 H191458 5.808 7.495 13.647 -2.4509 -2.6919 -0.7724 +60465TIP3 H291459 5.817 7.582 13.523 2.0256 0.1752 1.2687 +60466TIP3 OH291460 9.981 6.604 12.127 -0.1977 -0.2755 -0.3230 +60466TIP3 H191461 10.046 6.561 12.071 -0.8513 -0.0085 -1.3094 +60466TIP3 H291462 9.944 6.673 12.072 0.3623 1.1477 1.0148 +60467TIP3 OH291463 10.295 5.017 14.919 0.7551 -0.7440 0.0216 +60467TIP3 H191464 10.212 4.971 14.909 0.3262 0.3976 -2.0699 +60467TIP3 H291465 10.272 5.102 14.957 1.3602 -1.5006 2.2527 +60468TIP3 OH291466 3.138 4.683 10.084 -0.6233 -0.0160 0.2132 +60468TIP3 H191467 3.158 4.590 10.085 -1.5123 -0.3904 -3.3534 +60468TIP3 H291468 3.060 4.692 10.139 -0.1361 -1.2311 1.1389 +60469TIP3 OH291469 0.618 0.701 13.492 -0.9435 0.2713 -0.0796 +60469TIP3 H191470 0.576 0.786 13.481 -0.7054 0.3050 -0.7656 +60469TIP3 H291471 0.706 0.721 13.524 -1.3918 0.2039 1.2767 +60470TIP3 OH291472 6.347 9.893 12.539 -0.0720 0.1642 -0.0323 +60470TIP3 H191473 6.322 9.982 12.565 0.1206 0.5380 -1.0806 +60470TIP3 H291474 6.365 9.899 12.445 0.6950 -0.8152 0.0281 +60471TIP3 OH291475 5.411 0.780 13.811 -0.5926 -0.0939 0.3959 +60471TIP3 H191476 5.447 0.831 13.883 0.3873 -0.8002 0.4346 +60471TIP3 H291477 5.488 0.744 13.767 -1.1840 0.1678 -0.8858 +60472TIP3 OH291478 9.555 4.084 12.685 -0.4389 -0.1051 0.7862 +60472TIP3 H191479 9.628 4.080 12.622 -0.8962 -0.9385 0.2867 +60472TIP3 H291480 9.477 4.088 12.630 -0.7895 0.5988 1.3218 +60473TIP3 OH291481 7.875 1.506 13.005 -1.1299 0.2229 -0.1131 +60473TIP3 H191482 7.858 1.599 13.020 -2.4895 0.1479 -1.0217 +60473TIP3 H291483 7.845 1.463 13.085 1.8337 0.7293 1.3835 +60474TIP3 OH291484 4.160 8.019 11.363 0.4016 0.2315 -0.3179 +60474TIP3 H191485 4.181 7.932 11.327 -0.3996 0.0406 -0.3474 +60474TIP3 H291486 4.074 8.040 11.325 0.0756 0.5376 0.5743 +60475TIP3 OH291487 4.603 10.848 9.329 -0.5746 -0.2299 0.9684 +60475TIP3 H191488 4.606 10.921 9.268 -1.6642 0.0205 1.1896 +60475TIP3 H291489 4.595 10.888 9.415 -0.0222 -0.5927 1.1900 +60476TIP3 OH291490 3.449 4.236 8.276 0.5703 0.0648 -0.3681 +60476TIP3 H191491 3.466 4.329 8.289 -1.3295 0.2117 1.6151 +60476TIP3 H291492 3.526 4.192 8.311 1.0599 0.8431 -0.4388 +60477TIP3 OH291493 9.443 0.926 12.542 -0.4846 0.6963 0.1340 +60477TIP3 H191494 9.389 0.847 12.536 0.5372 -0.0889 1.0907 +60477TIP3 H291495 9.460 0.949 12.450 0.2655 -0.9377 -0.1743 +60478TIP3 OH291496 1.163 5.055 9.848 -0.2603 -0.0980 -0.0453 +60478TIP3 H191497 1.080 5.096 9.871 1.0077 3.1735 -0.6894 +60478TIP3 H291498 1.229 5.106 9.896 1.4220 -2.9705 0.9636 +60479TIP3 OH291499 8.735 0.911 13.524 0.3207 -0.5891 0.1275 +60479TIP3 H191500 8.786 0.842 13.566 2.0148 0.7605 0.4251 +60479TIP3 H291501 8.723 0.882 13.434 0.6702 -1.4157 0.3384 +60480TIP3 OH291502 6.126 7.161 8.090 -0.0292 0.4405 -0.1930 +60480TIP3 H191503 6.118 7.224 8.161 -1.3155 0.6957 -0.5458 +60480TIP3 H291504 6.186 7.094 8.124 2.6434 2.5606 -0.3817 +60481TIP3 OH291505 8.237 6.733 10.242 0.5691 0.5680 -0.1441 +60481TIP3 H191506 8.256 6.684 10.162 -0.7245 -0.2679 0.0338 +60481TIP3 H291507 8.169 6.795 10.216 0.0484 0.2038 0.3286 +60482TIP3 OH291508 9.497 11.291 8.849 0.1638 -0.0136 0.3972 +60482TIP3 H191509 9.422 11.265 8.796 -0.3386 -0.1211 1.1434 +60482TIP3 H291510 9.573 11.261 8.800 -0.3194 -0.7974 0.1157 +60483TIP3 OH291511 9.847 8.711 14.960 -0.3150 0.1085 -0.1435 +60483TIP3 H191512 9.804 8.776 14.904 -2.8519 0.7180 2.2879 +60483TIP3 H291513 9.776 8.676 15.015 1.4553 -2.7770 0.5067 +60484TIP3 OH291514 7.609 10.762 13.859 -1.0141 -0.6995 -0.2053 +60484TIP3 H191515 7.686 10.795 13.814 -0.8397 1.3162 1.4134 +60484TIP3 H291516 7.641 10.688 13.911 -0.2073 -0.0760 0.2123 +60485TIP3 OH291517 2.036 3.498 7.655 -0.6589 -0.5849 0.5291 +60485TIP3 H191518 2.094 3.555 7.605 -0.5184 -1.1905 -0.0145 +60485TIP3 H291519 1.949 3.535 7.642 -0.5225 -0.2632 0.5137 +60486TIP3 OH291520 5.951 1.902 13.432 0.0374 -0.2147 -0.3358 +60486TIP3 H191521 6.037 1.875 13.463 -0.0592 0.6197 0.7146 +60486TIP3 H291522 5.968 1.945 13.348 1.1368 2.7908 1.2713 +60487TIP3 OH291523 8.857 0.605 9.187 -0.6493 -0.7240 0.1483 +60487TIP3 H191524 8.855 0.625 9.280 -0.3147 0.0627 0.0021 +60487TIP3 H291525 8.908 0.677 9.148 -1.9911 -0.2436 -0.8196 +60488TIP3 OH291526 3.123 10.899 9.759 -0.0751 -0.2947 0.3067 +60488TIP3 H191527 3.028 10.894 9.774 -0.0145 -1.6816 0.3279 +60488TIP3 H291528 3.157 10.817 9.792 1.4539 1.0281 2.2417 +60489TIP3 OH291529 4.810 11.216 11.277 0.4299 0.0936 -0.0781 +60489TIP3 H191530 4.725 11.250 11.304 -1.0470 -2.3912 -1.2108 +60489TIP3 H291531 4.871 11.249 11.343 -1.3335 2.0812 0.7021 +60490TIP3 OH291532 8.351 1.166 14.646 -0.2467 0.4015 -0.4286 +60490TIP3 H191533 8.361 1.213 14.729 3.3390 -1.5556 0.4684 +60490TIP3 H291534 8.327 1.077 14.671 -0.5295 0.1244 -1.6240 +60491TIP3 OH291535 7.408 9.820 9.033 0.2380 -0.1341 -0.7519 +60491TIP3 H191536 7.385 9.888 8.969 -3.4170 1.3330 1.7451 +60491TIP3 H291537 7.324 9.785 9.062 1.8767 -3.3778 0.5882 +60492TIP3 OH291538 6.397 0.461 14.421 -0.0715 0.3422 0.7015 +60492TIP3 H191539 6.425 0.372 14.401 -0.3614 0.5516 -0.7459 +60492TIP3 H291540 6.383 0.502 14.336 -0.3145 1.6631 1.3408 +60493TIP3 OH291541 0.521 8.378 14.456 -0.4239 -0.1213 0.0462 +60493TIP3 H191542 0.445 8.435 14.463 0.4639 0.9804 1.2918 +60493TIP3 H291543 0.579 8.407 14.527 0.5683 -1.8175 -0.0200 +60494TIP3 OH291544 8.658 0.376 10.508 0.0626 -0.0129 -0.2253 +60494TIP3 H191545 8.635 0.290 10.544 1.2943 0.0963 0.8839 +60494TIP3 H291546 8.590 0.393 10.443 -0.4141 -1.6589 -0.2085 +60495TIP3 OH291547 1.538 10.627 14.363 0.3604 0.3544 -0.0432 +60495TIP3 H191548 1.496 10.562 14.306 -5.0586 1.0903 2.5341 +60495TIP3 H291549 1.563 10.579 14.441 1.5861 0.5182 -0.3061 +60496TIP3 OH291550 11.467 5.422 13.782 -0.4845 0.3753 0.7630 +60496TIP3 H191551 11.416 5.387 13.709 -1.1534 -1.1074 1.8932 +60496TIP3 H291552 11.527 5.485 13.741 -1.4230 0.2356 -0.9351 +60497TIP3 OH291553 8.357 11.505 7.767 -0.2393 0.0167 0.4176 +60497TIP3 H191554 8.443 11.517 7.727 -0.1276 0.0868 0.6832 +60497TIP3 H291555 8.375 11.485 7.859 -0.4938 -0.2479 0.4131 +60498TIP3 OH291556 8.625 0.535 11.326 -0.1615 0.1565 -0.2281 +60498TIP3 H191557 8.529 0.544 11.331 -0.2925 -1.5244 1.5424 +60498TIP3 H291558 8.645 0.463 11.385 2.0233 -0.9630 -2.1712 +60499TIP3 OH291559 1.779 7.062 14.282 0.5483 0.1205 0.5761 +60499TIP3 H191560 1.761 7.086 14.372 -1.3057 0.3577 0.1761 +60499TIP3 H291561 1.806 6.971 14.286 0.3286 0.0842 1.3465 +60500TIP3 OH291562 2.259 8.833 9.635 0.2873 -0.2946 -0.5208 +60500TIP3 H191563 2.334 8.850 9.578 1.3990 -0.0943 0.9356 +60500TIP3 H291564 2.293 8.779 9.705 -0.5950 0.8615 0.8791 +60501TIP3 OH291565 1.806 4.273 11.395 -0.2087 -0.2749 -0.6502 +60501TIP3 H191566 1.888 4.225 11.408 -0.5839 -0.7155 0.1765 +60501TIP3 H291567 1.749 4.211 11.351 -0.7048 -0.6213 0.4464 +60502TIP3 OH291568 5.378 9.108 8.056 0.7605 -0.4099 0.6411 +60502TIP3 H191569 5.438 9.034 8.043 1.1190 0.1053 -0.8869 +60502TIP3 H291570 5.384 9.157 7.974 -0.7086 0.4188 1.0054 +60503TIP3 OH291571 1.986 0.947 9.443 0.2761 -0.4191 0.0134 +60503TIP3 H191572 1.962 1.033 9.410 0.2075 -0.0879 0.8866 +60503TIP3 H291573 1.913 0.922 9.500 0.6263 -0.7263 0.3378 +60504TIP3 OH291574 9.135 0.502 14.122 -0.1325 -0.3827 -0.7965 +60504TIP3 H191575 9.162 0.592 14.139 -0.8518 -0.4254 0.8271 +60504TIP3 H291576 9.116 0.498 14.029 0.4879 0.9830 -0.9887 +60505TIP3 OH291577 2.504 8.948 8.097 0.4518 -0.0610 -0.4599 +60505TIP3 H191578 2.489 8.909 8.011 1.3465 -1.1388 -0.1485 +60505TIP3 H291579 2.573 9.012 8.082 -1.8407 2.4060 -1.2126 +60506TIP3 OH291580 2.471 1.724 12.396 0.4691 0.2964 0.6011 +60506TIP3 H191581 2.523 1.648 12.372 0.6396 1.2095 -2.2046 +60506TIP3 H291582 2.522 1.799 12.367 -1.3776 1.3068 -0.2045 +60507TIP3 OH291583 2.678 11.497 9.305 0.5024 0.0278 -0.2398 +60507TIP3 H191584 2.628 11.475 9.226 1.2543 -2.4946 -0.0907 +60507TIP3 H291585 2.616 11.545 9.360 -0.4721 0.5599 -1.7491 +60508TIP3 OH291586 5.264 4.530 10.669 -0.0243 -0.3750 -0.4309 +60508TIP3 H191587 5.250 4.436 10.679 0.5719 -0.3429 0.9833 +60508TIP3 H291588 5.181 4.570 10.696 -0.2408 -0.4854 -0.9260 +60509TIP3 OH291589 10.723 5.065 10.508 -0.2773 -0.0257 0.1352 +60509TIP3 H191590 10.707 4.977 10.543 -0.7146 -0.5376 -1.2781 +60509TIP3 H291591 10.783 5.051 10.435 -0.1079 0.8936 0.0878 +60510TIP3 OH291592 8.463 5.579 14.861 -0.0470 0.2047 0.2145 +60510TIP3 H191593 8.512 5.498 14.876 -0.4085 -0.4284 -1.7053 +60510TIP3 H291594 8.384 5.570 14.914 -0.2345 -0.8687 -0.2278 +60511TIP3 OH291595 0.543 0.574 14.013 0.1352 0.3657 0.0833 +60511TIP3 H191596 0.495 0.496 14.041 -0.1339 0.3769 -0.3361 +60511TIP3 H291597 0.491 0.610 13.942 0.6863 0.4633 -0.2818 +60512TIP3 OH291598 9.002 10.675 14.200 -0.1471 -0.8275 -0.2765 +60512TIP3 H191599 9.026 10.762 14.231 -0.8821 -0.7398 0.0661 +60512TIP3 H291600 9.053 10.663 14.120 0.5523 -0.4053 0.0993 +60513TIP3 OH291601 6.111 3.475 12.281 -0.2698 -0.2473 -0.0565 +60513TIP3 H191602 6.206 3.487 12.292 -0.4155 1.9736 -0.8149 +60513TIP3 H291603 6.102 3.384 12.251 1.7480 -0.0778 -1.3873 +60514TIP3 OH291604 4.305 8.830 14.940 0.3166 -0.6501 0.0364 +60514TIP3 H191605 4.214 8.855 14.929 0.6905 1.6404 1.3602 +60514TIP3 H291606 4.353 8.887 14.880 0.9008 -1.9538 -0.7870 +60515TIP3 OH291607 9.437 4.622 10.356 0.5745 -0.6860 -0.1944 +60515TIP3 H191608 9.410 4.531 10.348 1.6518 -0.9594 -0.9825 +60515TIP3 H291609 9.368 4.671 10.310 -0.5073 -0.9851 1.0466 +60516TIP3 OH291610 8.606 5.975 12.770 0.1517 -0.0900 0.2844 +60516TIP3 H191611 8.669 5.985 12.698 2.1145 -1.6642 1.6581 +60516TIP3 H291612 8.643 6.028 12.840 1.0573 -2.4804 1.7281 +60517TIP3 OH291613 1.943 3.458 8.573 -0.4045 0.5575 -0.0295 +60517TIP3 H191614 2.032 3.492 8.586 0.0852 0.0875 -1.8340 +60517TIP3 H291615 1.888 3.515 8.625 0.9559 0.7821 1.2523 +60518TIP3 OH291616 11.263 8.335 12.185 0.1368 -0.0704 -0.5720 +60518TIP3 H191617 11.318 8.413 12.190 0.8204 -0.4059 -2.2208 +60518TIP3 H291618 11.299 8.285 12.112 -1.4977 -0.9894 -0.7881 +60519TIP3 OH291619 5.302 2.663 11.137 -0.0399 -0.1593 0.3340 +60519TIP3 H191620 5.249 2.716 11.197 -0.4729 -0.1334 -0.0606 +60519TIP3 H291621 5.303 2.713 11.056 0.8090 -0.0460 0.4120 +60520TIP3 OH291622 0.190 7.333 10.341 -0.0112 -0.7521 -0.0245 +60520TIP3 H191623 0.100 7.315 10.316 0.0886 0.7717 -1.7284 +60520TIP3 H291624 0.191 7.426 10.364 1.1456 -0.6848 -0.2461 +60521TIP3 OH291625 9.868 4.526 10.090 -0.4574 0.1116 -0.3893 +60521TIP3 H191626 9.823 4.606 10.117 1.1006 0.8320 0.1584 +60521TIP3 H291627 9.883 4.477 10.171 -0.3054 -0.1426 -0.5667 +60522TIP3 OH291628 8.798 6.166 13.744 -0.1560 -0.1127 -0.0574 +60522TIP3 H191629 8.868 6.108 13.775 0.3237 0.5800 0.1850 +60522TIP3 H291630 8.764 6.123 13.665 1.6010 0.3092 -1.0882 +60523TIP3 OH291631 5.087 1.347 9.302 -0.0423 0.1202 -0.2410 +60523TIP3 H191632 5.172 1.366 9.342 0.2751 -0.4171 -0.6575 +60523TIP3 H291633 5.025 1.399 9.353 0.0787 -1.9986 2.2560 +60524TIP3 OH291634 6.048 4.212 11.869 0.6882 0.4420 -0.2983 +60524TIP3 H191635 6.035 4.234 11.776 0.1560 -2.2755 -0.9573 +60524TIP3 H291636 6.028 4.118 11.874 0.5929 0.5404 2.6140 +60525TIP3 OH291637 11.434 6.231 13.038 0.5170 -0.2678 -0.1404 +60525TIP3 H191638 11.349 6.247 13.079 1.1658 1.3705 0.6374 +60525TIP3 H291639 11.482 6.179 13.103 1.0517 1.1468 0.6335 +60526TIP3 OH291640 1.549 6.850 8.864 -0.0823 -0.9411 -0.2912 +60526TIP3 H191641 1.521 6.886 8.948 -0.8926 -0.4013 -0.7888 +60526TIP3 H291642 1.641 6.827 8.878 0.7793 2.1094 -0.1780 +60527TIP3 OH291643 9.759 2.521 15.656 -0.5208 -0.8865 0.3697 +60527TIP3 H191644 9.719 2.532 15.743 -3.4559 -0.7592 -0.8787 +60527TIP3 H291645 9.777 2.428 15.650 2.0185 -0.5849 1.9648 +60528TIP3 OH291646 0.692 3.080 12.777 0.4355 0.0607 -0.5861 +60528TIP3 H191647 0.721 3.162 12.817 -1.6376 1.5795 -1.9851 +60528TIP3 H291648 0.597 3.089 12.769 0.3024 -1.8670 -2.1360 +60529TIP3 OH291649 10.008 10.005 10.579 -0.3682 0.1833 0.2129 +60529TIP3 H191650 9.942 9.936 10.584 -0.5628 0.3482 -0.0790 +60529TIP3 H291651 9.991 10.049 10.496 0.9860 -0.6496 -0.5362 +60530TIP3 OH291652 9.270 0.261 14.281 0.1607 -0.0045 0.0396 +60530TIP3 H191653 9.250 0.351 14.255 0.1881 -0.0584 -0.1710 +60530TIP3 H291654 9.365 0.254 14.270 0.1466 -0.0862 -0.0259 +60531TIP3 OH291655 1.123 4.201 8.453 0.6737 0.6082 -0.1078 +60531TIP3 H191656 1.177 4.122 8.445 1.4809 0.8287 2.2983 +60531TIP3 H291657 1.181 4.266 8.492 -0.7043 1.5789 0.4006 +60532TIP3 OH291658 9.998 6.175 10.982 0.1924 0.4759 0.6025 +60532TIP3 H191659 10.004 6.103 10.919 -0.9748 0.5150 0.4194 +60532TIP3 H291660 10.042 6.248 10.939 2.9545 -0.5217 1.4844 +60533TIP3 OH291661 6.229 11.042 10.892 -0.2593 0.3791 0.4727 +60533TIP3 H191662 6.160 11.039 10.958 -1.0485 -0.6787 -0.3534 +60533TIP3 H291663 6.182 11.045 10.808 0.6978 0.1739 -0.0945 +60534TIP3 OH291664 6.120 1.011 11.055 -0.0819 0.8377 -0.4623 +60534TIP3 H191665 6.081 0.940 11.005 -2.2280 1.5869 0.0317 +60534TIP3 H291666 6.074 1.009 11.139 1.4283 1.3916 0.4120 +60535TIP3 OH291667 10.946 3.055 13.441 0.0417 0.6917 0.4812 +60535TIP3 H191668 10.992 3.134 13.467 -0.3804 0.9523 0.4517 +60535TIP3 H291669 11.012 3.000 13.399 0.4711 0.7589 1.0650 +60536TIP3 OH291670 11.424 5.575 13.118 0.4330 0.0369 -0.1350 +60536TIP3 H191671 11.400 5.495 13.071 -1.1522 0.5346 -0.2491 +60536TIP3 H291672 11.434 5.548 13.209 0.5434 -0.4038 -0.2775 +60537TIP3 OH291673 6.917 11.460 13.202 -0.2725 0.1254 -0.1164 +60537TIP3 H191674 6.933 11.368 13.223 0.2659 -0.0551 -1.2706 +60537TIP3 H291675 6.846 11.486 13.262 -0.3558 -0.9970 0.2969 +60538TIP3 OH291676 7.123 6.528 14.022 0.0964 -0.3642 0.3284 +60538TIP3 H191677 7.046 6.491 13.977 -0.5253 0.4401 0.7017 +60538TIP3 H291678 7.184 6.549 13.951 -0.2000 -0.6123 -0.0086 +60539TIP3 OH291679 7.172 5.970 8.070 -0.5630 -0.0919 -0.4450 +60539TIP3 H191680 7.125 5.958 8.153 -0.0650 0.3239 -0.0949 +60539TIP3 H291681 7.104 5.965 8.003 -1.0377 -0.0053 0.0210 +60540TIP3 OH291682 5.732 9.855 8.846 -0.2336 -0.3416 0.2123 +60540TIP3 H191683 5.808 9.899 8.809 -0.4095 -2.2492 -2.7930 +60540TIP3 H291684 5.763 9.819 8.929 1.4666 0.7241 0.0985 +60541TIP3 OH291685 0.565 1.066 13.779 -0.6415 -0.0306 -0.1379 +60541TIP3 H191686 0.616 1.023 13.848 -1.4935 -0.8060 0.0271 +60541TIP3 H291687 0.532 1.146 13.820 0.1133 0.2867 -0.1316 +60542TIP3 OH291688 0.565 10.210 10.154 -0.1404 -0.0496 -0.1297 +60542TIP3 H191689 0.536 10.179 10.069 -0.4398 2.5771 -1.0622 +60542TIP3 H291690 0.623 10.141 10.186 -0.4630 -1.3578 -2.1913 +60543TIP3 OH291691 3.005 0.322 8.591 0.8258 0.2184 0.3592 +60543TIP3 H191692 3.082 0.287 8.636 1.6852 1.5098 -0.0392 +60543TIP3 H291693 2.979 0.398 8.644 2.5503 2.4701 -1.8299 +60544TIP3 OH291694 4.372 9.582 8.536 0.2630 0.4949 -0.0628 +60544TIP3 H191695 4.401 9.494 8.512 -1.2858 -0.4409 1.2032 +60544TIP3 H291696 4.433 9.609 8.605 0.5296 0.2488 -0.1986 +60545TIP3 OH291697 9.254 1.190 9.913 0.2532 0.2665 -0.1321 +60545TIP3 H191698 9.171 1.152 9.884 0.9389 -1.5482 0.1731 +60545TIP3 H291699 9.300 1.211 9.832 0.2524 -0.4548 -0.3225 +60546TIP3 OH291700 5.847 1.389 10.146 -0.8191 0.2557 0.4439 +60546TIP3 H191701 5.827 1.387 10.052 -1.0256 -0.2956 0.4968 +60546TIP3 H291702 5.766 1.417 10.188 -1.3094 -1.3162 0.6003 +60547TIP3 OH291703 2.854 4.768 12.521 0.4609 0.0945 -0.0500 +60547TIP3 H191704 2.922 4.807 12.467 -0.4791 1.1127 -0.5515 +60547TIP3 H291705 2.901 4.726 12.593 1.6273 0.4760 -0.5685 +60548TIP3 OH291706 4.157 3.937 9.581 -0.5684 0.2890 -0.1201 +60548TIP3 H191707 4.182 3.946 9.673 -0.5554 0.3947 -0.1340 +60548TIP3 H291708 4.221 3.991 9.533 1.7941 -2.6442 -0.5635 +60549TIP3 OH291709 0.487 5.773 13.583 0.2658 0.2980 0.5976 +60549TIP3 H191710 0.400 5.791 13.546 -0.0680 -0.6250 0.9061 +60549TIP3 H291711 0.508 5.852 13.634 -1.3718 -0.2922 2.3119 +60550TIP3 OH291712 6.961 5.854 10.228 -0.0188 0.0328 0.3558 +60550TIP3 H191713 6.985 5.946 10.236 -0.3696 0.0087 2.0082 +60550TIP3 H291714 6.867 5.855 10.209 -0.0817 0.0230 0.6569 +60551TIP3 OH291715 6.794 6.402 9.886 -0.0765 -0.8935 -0.3534 +60551TIP3 H191716 6.761 6.409 9.796 1.5950 1.9386 -0.8491 +60551TIP3 H291717 6.885 6.377 9.876 0.7100 1.4723 0.3640 +60552TIP3 OH291718 11.481 4.632 14.613 -0.6713 -0.0144 0.1485 +60552TIP3 H191719 11.507 4.551 14.658 -0.8372 -0.9985 -1.4221 +60552TIP3 H291720 11.500 4.614 14.520 -2.1092 1.1792 -0.4122 +60553TIP3 OH291721 8.684 10.746 13.776 0.1054 0.0850 0.3104 +60553TIP3 H191722 8.773 10.751 13.741 0.3475 0.0730 0.8948 +60553TIP3 H291723 8.667 10.835 13.808 -1.2501 0.9126 -2.4697 +60554TIP3 OH291724 8.120 8.132 14.997 -0.3244 -0.5163 0.1525 +60554TIP3 H191725 8.185 8.201 14.981 -0.0398 -0.8257 -0.0496 +60554TIP3 H291726 8.036 8.173 14.976 -0.1851 -0.1495 0.2895 +60555TIP3 OH291727 11.002 3.716 14.573 -0.2820 -0.5428 0.4159 +60555TIP3 H191728 11.025 3.675 14.490 -0.4443 1.7436 -0.8374 +60555TIP3 H291729 10.908 3.733 14.566 -0.5959 -1.6286 1.7012 +60556TIP3 OH291730 11.125 1.854 8.582 0.0152 -1.1168 0.5356 +60556TIP3 H191731 11.098 1.798 8.655 3.1860 -2.6254 0.7588 +60556TIP3 H291732 11.110 1.802 8.504 0.8483 -1.3948 0.5487 +60557TIP3 OH291733 9.861 7.756 11.345 -0.0084 0.3324 0.0461 +60557TIP3 H191734 9.782 7.703 11.353 1.9534 -3.1223 -1.1523 +60557TIP3 H291735 9.868 7.775 11.251 1.4377 -1.0200 -0.1650 +60558TIP3 OH291736 11.519 2.513 12.792 -0.0895 -0.1352 -0.3753 +60558TIP3 H191737 11.575 2.468 12.729 -1.5157 -0.4829 -1.4559 +60558TIP3 H291738 11.566 2.594 12.813 0.5503 -0.1375 -1.6895 +60559TIP3 OH291739 7.009 0.524 11.144 0.3262 -0.4399 -0.0529 +60559TIP3 H191740 6.953 0.583 11.094 -2.1072 0.4403 3.3756 +60559TIP3 H291741 6.970 0.437 11.131 0.1604 -0.3388 -0.2344 +60560TIP3 OH291742 1.042 3.220 14.243 -0.0600 0.1936 0.2277 +60560TIP3 H191743 1.137 3.228 14.250 -0.0253 0.2163 -0.2495 +60560TIP3 H291744 1.008 3.268 14.319 0.3812 -2.3501 2.1742 +60561TIP3 OH291745 1.366 4.323 8.146 0.0553 -0.3211 -0.2945 +60561TIP3 H191746 1.302 4.284 8.086 -2.0644 -1.2663 2.3571 +60561TIP3 H291747 1.347 4.416 8.144 1.7182 0.0814 -2.8284 +60562TIP3 OH291748 2.214 2.525 8.183 -0.7164 0.1472 -0.5133 +60562TIP3 H191749 2.285 2.476 8.224 -0.4306 -0.0497 -1.2371 +60562TIP3 H291750 2.257 2.596 8.137 -1.1583 1.4028 0.9212 +60563TIP3 OH291751 3.726 3.784 8.420 -0.0056 -0.4061 0.2741 +60563TIP3 H191752 3.723 3.745 8.508 -1.8257 0.4078 0.6147 +60563TIP3 H291753 3.719 3.709 8.361 -0.7807 -0.8240 0.8694 +60564TIP3 OH291754 6.199 5.875 12.778 -0.1146 -0.3429 0.4629 +60564TIP3 H191755 6.200 5.931 12.700 -2.0763 -0.5549 0.2239 +60564TIP3 H291756 6.119 5.900 12.824 0.2511 -1.2536 1.6450 +60565TIP3 OH291757 3.044 0.207 10.927 -0.1840 -0.1374 -0.1164 +60565TIP3 H191758 3.051 0.148 11.002 1.0847 0.9167 0.6533 +60565TIP3 H291759 3.044 0.295 10.967 0.1304 0.4287 -1.3333 +60566TIP3 OH291760 11.565 0.482 13.601 0.6014 0.2360 0.0050 +60566TIP3 H191761 11.609 0.567 13.605 2.1350 -0.5497 1.0524 +60566TIP3 H291762 11.484 0.499 13.554 0.4449 2.4494 0.9518 +60567TIP3 OH291763 0.574 1.532 14.259 0.4419 -0.3137 -0.2160 +60567TIP3 H191764 0.527 1.592 14.317 0.0295 -0.0040 -0.8644 +60567TIP3 H291765 0.593 1.584 14.181 1.1469 -0.6782 -0.2906 +60568TIP3 OH291766 10.444 1.416 13.987 0.0885 -0.0029 0.3734 +60568TIP3 H191767 10.442 1.440 14.080 -0.5203 1.3091 0.0412 +60568TIP3 H291768 10.469 1.324 13.987 1.2754 0.2884 1.7802 +60569TIP3 OH291769 9.181 9.605 13.512 -0.8702 -0.5263 0.1560 +60569TIP3 H191770 9.153 9.647 13.594 0.6595 0.9500 -0.0196 +60569TIP3 H291771 9.120 9.532 13.501 -1.8637 -0.0530 1.9833 +60570TIP3 OH291772 7.508 0.162 13.376 0.3845 0.8821 0.4896 +60570TIP3 H191773 7.455 0.239 13.354 0.8642 1.6725 1.9314 +60570TIP3 H291774 7.598 0.189 13.356 0.4014 0.0726 -0.5804 +60571TIP3 OH291775 4.228 1.128 14.247 -0.6328 0.2368 -0.0083 +60571TIP3 H191776 4.284 1.061 14.207 -0.2513 0.4412 0.1723 +60571TIP3 H291777 4.207 1.094 14.334 -0.5871 0.2694 0.0158 +60572TIP3 OH291778 9.813 9.184 15.013 0.3162 0.5039 0.7061 +60572TIP3 H191779 9.783 9.172 15.103 1.3584 -1.2063 0.8708 +60572TIP3 H291780 9.905 9.157 15.014 0.2653 0.1387 -0.9412 +60573TIP3 OH291781 2.122 10.455 12.955 -0.1825 -0.0872 -0.1530 +60573TIP3 H191782 2.170 10.448 12.873 1.9862 0.7036 0.9683 +60573TIP3 H291783 2.136 10.546 12.983 -1.1788 -0.2391 0.9213 +60574TIP3 OH291784 5.717 7.890 12.345 0.2813 0.3500 0.1207 +60574TIP3 H191785 5.804 7.929 12.353 0.3332 0.6974 -1.8297 +60574TIP3 H291786 5.733 7.796 12.351 0.9003 0.3757 -0.9359 +60575TIP3 OH291787 2.655 9.878 12.751 -0.6492 -0.1697 0.6257 +60575TIP3 H191788 2.685 9.953 12.803 2.0878 0.1439 -1.1802 +60575TIP3 H291789 2.577 9.910 12.707 -1.5889 0.3671 2.5919 +60576TIP3 OH291790 2.234 4.452 11.469 0.0459 -0.1837 -0.0658 +60576TIP3 H191791 2.245 4.377 11.410 0.5978 -1.5707 1.7225 +60576TIP3 H291792 2.315 4.456 11.519 -0.0268 1.5599 -0.0193 +60577TIP3 OH291793 0.961 1.273 9.239 -0.2534 -0.1297 0.2300 +60577TIP3 H191794 0.903 1.348 9.227 0.1914 0.3079 0.7391 +60577TIP3 H291795 0.906 1.205 9.277 -0.3477 0.4199 1.1100 +60578TIP3 OH291796 1.985 2.611 10.512 -0.0087 -0.2129 -0.3150 +60578TIP3 H191797 2.049 2.539 10.513 -0.4301 -0.5966 -0.4626 +60578TIP3 H291798 1.928 2.593 10.587 -0.0894 -0.0071 -0.3264 +60579TIP3 OH291799 2.645 1.179 11.118 -0.0636 -0.2671 -0.3532 +60579TIP3 H191800 2.736 1.147 11.123 -0.0659 -0.3903 -1.0972 +60579TIP3 H291801 2.623 1.175 11.026 -1.3227 -1.5851 -0.0160 +60580TIP3 OH291802 6.975 5.435 10.416 0.3915 -0.2039 0.3513 +60580TIP3 H191803 6.913 5.406 10.348 -1.9287 -0.3605 2.3635 +60580TIP3 H291804 7.018 5.511 10.379 -1.4761 0.2695 -0.9898 +60581TIP3 OH291805 0.758 10.578 9.795 0.0298 -0.0716 -0.0152 +60581TIP3 H191806 0.672 10.603 9.829 0.1801 2.1971 -1.1531 +60581TIP3 H291807 0.814 10.653 9.814 0.9751 -0.1970 -2.0946 +60582TIP3 OH291808 9.142 8.902 13.000 -0.4435 -0.2244 -0.7912 +60582TIP3 H191809 9.138 8.896 13.095 1.4614 -1.2198 -0.7337 +60582TIP3 H291810 9.091 8.827 12.969 -0.6261 -0.1976 -0.5587 +60583TIP3 OH291811 7.193 3.707 9.074 0.2704 0.4900 0.5761 +60583TIP3 H191812 7.194 3.629 9.018 -0.0841 -0.5758 2.0003 +60583TIP3 H291813 7.210 3.780 9.014 1.1539 -0.7245 -0.7121 +60584TIP3 OH291814 2.104 2.699 9.654 -0.2792 -0.2263 -0.1009 +60584TIP3 H191815 2.009 2.704 9.662 -0.3194 0.6602 -0.9559 +60584TIP3 H291816 2.119 2.657 9.569 0.1049 -0.8858 0.2820 +60585TIP3 OH291817 5.572 2.218 13.881 -0.3904 0.1717 0.0571 +60585TIP3 H191818 5.597 2.169 13.960 0.0593 0.2237 -0.0500 +60585TIP3 H291819 5.655 2.235 13.837 -0.7369 -0.8332 -1.0108 +60586TIP3 OH291820 4.333 6.162 13.709 0.5873 -0.0318 -0.4979 +60586TIP3 H191821 4.402 6.159 13.775 1.6840 -0.5991 -1.6272 +60586TIP3 H291822 4.293 6.075 13.712 1.0559 -0.2737 -0.9816 +60587TIP3 OH291823 2.126 11.552 14.819 -0.1550 -0.3263 0.0767 +60587TIP3 H191824 2.200 11.567 14.878 0.3843 0.5135 -0.7923 +60587TIP3 H291825 2.120 11.456 14.813 0.4715 -0.4074 0.6219 +60588TIP3 OH291826 0.573 3.328 14.612 -0.1322 -0.6824 -0.5191 +60588TIP3 H191827 0.545 3.394 14.548 -1.4873 -0.2034 0.5170 +60588TIP3 H291828 0.648 3.367 14.655 -0.2359 -0.2917 -0.6878 +60589TIP3 OH291829 11.286 1.642 12.392 -0.1708 -0.2829 0.1262 +60589TIP3 H191830 11.307 1.651 12.485 -1.0449 -0.8713 0.3909 +60589TIP3 H291831 11.200 1.683 12.382 0.8073 1.6814 -0.8503 +60590TIP3 OH291832 8.757 0.407 8.175 0.2434 0.0567 0.2160 +60590TIP3 H191833 8.668 0.414 8.141 0.9799 0.6154 -1.7474 +60590TIP3 H291834 8.760 0.469 8.247 -0.9502 0.0568 0.2803 +60591TIP3 OH291835 10.609 0.205 10.375 0.3559 -0.5034 -0.2646 +60591TIP3 H191836 10.619 0.122 10.421 0.9196 -0.8701 -1.0382 +60591TIP3 H291837 10.668 0.265 10.421 -0.8335 -0.2247 0.9682 +60592TIP3 OH291838 5.665 5.833 12.447 -0.2165 0.6688 -0.6021 +60592TIP3 H191839 5.751 5.869 12.469 0.4343 0.0994 -2.0769 +60592TIP3 H291840 5.621 5.904 12.400 0.1195 0.4098 -1.3316 +60593TIP3 OH291841 1.556 2.841 7.934 0.1031 -0.7246 -0.4372 +60593TIP3 H191842 1.599 2.778 7.875 3.1674 0.0618 0.7607 +60593TIP3 H291843 1.463 2.823 7.923 0.7292 -4.9249 -0.7934 +60594TIP3 OH291844 0.056 3.322 8.087 0.2256 0.2994 0.3849 +60594TIP3 H191845 0.143 3.321 8.128 -0.2371 -1.5194 1.4056 +60594TIP3 H291846 0.073 3.297 7.996 0.7469 -0.3943 0.6610 +60595TIP3 OH291847 0.042 8.764 13.024 0.0436 0.5029 0.1809 +60595TIP3 H191848 0.030 8.742 13.116 -0.7854 0.6984 0.1292 +60595TIP3 H291849 0.137 8.766 13.012 0.1569 0.1954 0.9590 +60596TIP3 OH291850 8.142 8.462 14.632 -0.3502 0.2971 -0.3327 +60596TIP3 H191851 8.149 8.367 14.633 0.8716 0.3488 -1.3627 +60596TIP3 H291852 8.134 8.487 14.725 -1.1354 -0.8113 -0.0876 +60597TIP3 OH291853 8.668 10.111 13.483 0.1843 0.3386 0.0657 +60597TIP3 H191854 8.664 10.099 13.388 0.5793 2.5936 -0.2754 +60597TIP3 H291855 8.582 10.147 13.506 0.6050 1.1943 0.3200 +60598TIP3 OH291856 0.571 1.057 11.701 0.4703 0.1920 -0.4508 +60598TIP3 H191857 0.572 1.150 11.722 -0.8599 0.5396 -1.7572 +60598TIP3 H291858 0.545 1.053 11.609 -1.9517 -1.5546 0.2102 +60599TIP3 OH291859 9.605 10.849 10.708 -0.1326 -0.0240 0.0073 +60599TIP3 H191860 9.546 10.867 10.634 0.1106 -1.3840 -0.5399 +60599TIP3 H291861 9.691 10.874 10.675 -0.3268 1.8268 0.7583 +60600TIP3 OH291862 7.099 5.220 8.328 0.4259 -0.2364 -0.1985 +60600TIP3 H191863 7.187 5.206 8.292 -0.1384 -1.5703 -1.1675 +60600TIP3 H291864 7.045 5.153 8.286 -0.9166 0.0810 0.9272 +60601TIP3 OH291865 1.850 2.770 11.855 -0.0850 -0.2888 0.1145 +60601TIP3 H191866 1.877 2.694 11.804 0.9279 0.2676 -0.2067 +60601TIP3 H291867 1.754 2.771 11.849 -0.0101 -0.5273 -1.3392 +60602TIP3 OH291868 3.828 4.160 13.151 -0.1001 0.1344 -0.2605 +60602TIP3 H191869 3.803 4.068 13.145 0.2443 -0.0828 1.2659 +60602TIP3 H291870 3.757 4.201 13.200 -0.6721 0.8851 -1.6541 +60603TIP3 OH291871 3.761 10.970 13.903 -0.8435 -0.2692 0.5080 +60603TIP3 H191872 3.677 10.996 13.864 -0.3527 -0.1479 -0.4945 +60603TIP3 H291873 3.827 11.002 13.841 -0.0856 -0.9877 0.9316 +60604TIP3 OH291874 2.936 10.226 9.654 0.2214 -0.0791 0.2922 +60604TIP3 H191875 2.935 10.309 9.607 -0.5194 1.2523 2.5343 +60604TIP3 H291876 3.010 10.178 9.616 1.0213 1.8163 -0.6687 +60605TIP3 OH291877 9.829 3.460 14.678 0.1178 0.3057 -0.1609 +60605TIP3 H191878 9.894 3.525 14.651 0.0239 0.0041 -1.1539 +60605TIP3 H291879 9.849 3.382 14.626 -0.8427 0.1114 -0.2710 +60606TIP3 OH291880 10.605 4.526 10.474 0.5807 0.6319 -1.0825 +60606TIP3 H191881 10.539 4.461 10.451 1.0002 -0.3188 0.2827 +60606TIP3 H291882 10.679 4.506 10.416 0.6369 -0.0018 -0.8021 +60607TIP3 OH291883 5.806 3.372 13.663 0.1467 0.5928 0.7263 +60607TIP3 H191884 5.747 3.436 13.700 -1.5056 0.7610 -1.9588 +60607TIP3 H291885 5.749 3.306 13.623 1.7924 -0.9176 0.7292 +60608TIP3 OH291886 1.328 1.251 8.957 0.1824 -0.4554 0.2180 +60608TIP3 H191887 1.303 1.331 8.911 -0.8463 -1.5546 -1.2514 +60608TIP3 H291888 1.292 1.261 9.045 0.2968 0.7925 0.1375 +60609TIP3 OH291889 11.437 5.046 9.311 0.3423 0.3536 0.0234 +60609TIP3 H191890 11.480 5.132 9.316 2.9003 -0.8552 0.1194 +60609TIP3 H291891 11.476 5.004 9.235 -0.1004 -1.1425 0.5915 +60610TIP3 OH291892 2.573 8.843 9.293 -0.1637 -0.1021 0.4041 +60610TIP3 H191893 2.479 8.824 9.299 -0.3834 1.0653 0.9049 +60610TIP3 H291894 2.579 8.912 9.227 0.4707 -0.9178 -0.4131 +60611TIP3 OH291895 5.485 6.284 14.764 0.1584 -0.4426 -1.2034 +60611TIP3 H191896 5.476 6.376 14.742 -1.3141 -0.3150 -0.2248 +60611TIP3 H291897 5.506 6.283 14.858 0.1623 -1.0963 -1.2042 +60612TIP3 OH291898 1.845 7.685 9.923 -0.5897 0.0006 0.6310 +60612TIP3 H191899 1.867 7.743 9.850 -2.0151 -0.7191 -0.4136 +60612TIP3 H291900 1.804 7.743 9.987 1.6725 0.8464 1.4285 +60613TIP3 OH291901 9.924 4.070 15.295 0.2845 0.8658 -0.0103 +60613TIP3 H191902 9.873 4.149 15.275 -2.1330 -0.7654 -0.7495 +60613TIP3 H291903 9.888 4.039 15.378 1.3266 0.5838 0.3514 +60614TIP3 OH291904 7.122 4.009 14.468 0.2040 0.6106 0.5325 +60614TIP3 H191905 7.081 4.065 14.401 1.0092 -1.1515 -1.5608 +60614TIP3 H291906 7.050 3.957 14.502 0.0204 0.4263 -0.1192 +60615TIP3 OH291907 1.736 1.780 11.758 -0.2039 0.4757 0.3827 +60615TIP3 H191908 1.743 1.718 11.685 -1.7549 -0.6876 1.1503 +60615TIP3 H291909 1.656 1.754 11.803 -0.0166 2.0429 1.7064 +60616TIP3 OH291910 3.099 0.675 8.920 0.0915 0.0748 -0.0535 +60616TIP3 H191911 3.075 0.640 9.005 -0.9818 1.4009 0.2324 +60616TIP3 H291912 3.168 0.739 8.939 0.5402 -0.3278 -0.3080 +60617TIP3 OH291913 1.010 5.121 14.909 -1.0687 -0.4514 0.5109 +60617TIP3 H191914 0.916 5.110 14.901 -1.3467 0.4654 2.0424 +60617TIP3 H291915 1.037 5.058 14.976 -0.5507 -0.8539 -0.0640 +60618TIP3 OH291916 7.039 6.773 11.519 0.4310 0.2230 -0.0691 +60618TIP3 H191917 7.102 6.843 11.502 0.2790 -0.0324 -1.8229 +60618TIP3 H291918 6.956 6.818 11.531 0.2071 0.3638 -1.8378 +60619TIP3 OH291919 10.244 2.032 11.026 -0.2018 0.1317 -0.8394 +60619TIP3 H191920 10.183 2.106 11.027 0.0209 0.3289 0.1835 +60619TIP3 H291921 10.229 1.990 10.942 -1.9618 0.0037 -0.5157 +60620TIP3 OH291922 4.880 11.280 9.319 -0.7679 0.3213 0.4482 +60620TIP3 H191923 4.878 11.222 9.395 0.7983 0.2037 0.4304 +60620TIP3 H291924 4.967 11.266 9.280 -0.7190 1.9500 -0.1115 +60621TIP3 OH291925 4.426 10.340 13.703 0.3900 0.4709 0.4994 +60621TIP3 H191926 4.357 10.294 13.655 1.0879 2.5245 -2.8130 +60621TIP3 H291927 4.380 10.384 13.775 -1.3504 -0.1624 -0.1661 +60622TIP3 OH291928 11.485 9.989 12.687 0.2921 0.1018 0.2867 +60622TIP3 H191929 11.546 9.971 12.616 0.3114 0.3355 0.2442 +60622TIP3 H291930 11.421 9.918 12.682 2.2578 -1.9626 2.2640 +60623TIP3 OH291931 10.362 3.884 14.966 0.2086 0.0506 -0.0487 +60623TIP3 H191932 10.373 3.826 15.041 2.8201 -0.0863 -0.4191 +60623TIP3 H291933 10.391 3.969 14.997 1.7357 -0.0970 -0.9443 +60624TIP3 OH291934 4.772 10.125 10.533 0.6298 -0.3918 0.4013 +60624TIP3 H191935 4.765 10.040 10.576 0.9357 -1.8426 -2.1882 +60624TIP3 H291936 4.815 10.106 10.450 -2.4264 1.6684 -1.8630 +60625TIP3 OH291937 6.960 4.741 14.086 0.2175 -0.0104 -0.4766 +60625TIP3 H191938 6.938 4.818 14.138 0.4132 0.5257 -1.1719 +60625TIP3 H291939 6.880 4.688 14.086 0.3210 -0.1867 0.6437 +60626TIP3 OH291940 11.467 5.994 9.265 -0.0865 0.1388 -0.4624 +60626TIP3 H191941 11.437 6.022 9.352 0.1145 1.6950 -0.8693 +60626TIP3 H291942 11.559 5.968 9.279 -0.7942 -2.2309 0.2867 +60627TIP3 OH291943 3.078 9.295 14.357 -0.6590 0.5848 -0.1804 +60627TIP3 H191944 3.107 9.378 14.395 -0.2032 1.4117 -2.1632 +60627TIP3 H291945 3.001 9.320 14.304 -0.0727 -0.1021 -1.3880 +60628TIP3 OH291946 8.665 9.013 11.650 0.4359 -0.1474 -0.2422 +60628TIP3 H191947 8.696 9.068 11.722 -0.3273 0.8243 -0.6294 +60628TIP3 H291948 8.605 9.069 11.601 0.0613 -1.1591 -0.9801 +60629TIP3 OH291949 9.511 11.257 8.534 0.2580 -0.2373 0.3264 +60629TIP3 H191950 9.533 11.168 8.560 0.4680 0.1659 1.6132 +60629TIP3 H291951 9.419 11.266 8.555 -0.6096 -1.0829 -2.6321 +60630TIP3 OH291952 6.263 8.202 10.056 -0.0500 0.4714 0.4261 +60630TIP3 H191953 6.281 8.124 10.108 -1.6699 0.2382 0.6840 +60630TIP3 H291954 6.344 8.253 10.061 0.2296 -0.0670 2.2538 +60631TIP3 OH291955 0.468 10.754 14.062 -0.0188 0.0146 -0.5943 +60631TIP3 H191956 0.373 10.745 14.059 0.0845 -1.3181 -0.5061 +60631TIP3 H291957 0.491 10.801 13.982 -0.6736 -0.5332 -1.1112 +60632TIP3 OH291958 8.541 11.262 11.163 -0.2470 0.1255 -0.1238 +60632TIP3 H191959 8.585 11.206 11.099 1.1649 -0.4572 1.2681 +60632TIP3 H291960 8.490 11.201 11.217 0.2899 0.3208 0.6167 +60633TIP3 OH291961 10.027 4.921 14.268 0.1130 0.4281 -0.3312 +60633TIP3 H191962 10.040 4.958 14.181 2.2180 0.9202 0.1284 +60633TIP3 H291963 10.068 4.835 14.264 -0.8298 -0.0447 -0.1380 +60634TIP3 OH291964 10.922 1.722 10.993 0.3520 0.1056 0.1397 +60634TIP3 H191965 10.995 1.722 11.054 0.2934 2.3687 0.2747 +60634TIP3 H291966 10.860 1.785 11.030 0.1702 1.3048 -2.0585 +60635TIP3 OH291967 7.192 1.935 8.007 -0.7118 0.2514 -0.8821 +60635TIP3 H191968 7.203 1.845 8.037 -0.6021 1.1601 2.0796 +60635TIP3 H291969 7.222 1.933 7.916 2.1510 -2.0999 -0.0570 +60636TIP3 OH291970 7.812 6.141 11.193 -0.2525 -0.3901 0.2643 +60636TIP3 H191971 7.801 6.075 11.261 -1.3139 0.0241 0.5314 +60636TIP3 H291972 7.899 6.125 11.157 0.5176 -0.3807 1.9856 +60637TIP3 OH291973 11.071 7.213 13.327 0.2358 0.4490 0.0162 +60637TIP3 H191974 11.066 7.300 13.286 0.3008 0.1388 -0.6593 +60637TIP3 H291975 10.979 7.188 13.340 0.2177 0.9130 0.8641 +60638TIP3 OH291976 2.608 5.506 11.918 -0.1992 0.1646 -0.2424 +60638TIP3 H191977 2.580 5.592 11.950 -0.0230 1.1745 -2.5984 +60638TIP3 H291978 2.529 5.452 11.925 -0.7302 0.9364 -0.1076 +60639TIP3 OH291979 0.425 3.212 11.434 0.0492 -0.5854 0.1171 +60639TIP3 H191980 0.466 3.185 11.352 2.0970 0.4692 0.7382 +60639TIP3 H291981 0.331 3.216 11.414 0.4203 -1.1245 -1.9267 +60640TIP3 OH291982 9.781 9.773 10.019 -0.3010 -0.0354 0.3369 +60640TIP3 H191983 9.797 9.864 9.994 -0.0924 -0.5831 -1.6065 +60640TIP3 H291984 9.697 9.777 10.067 -1.8132 0.8309 -2.2024 +60641TIP3 OH291985 10.797 3.375 13.726 -0.1860 -0.2779 -0.0590 +60641TIP3 H191986 10.824 3.283 13.720 1.8397 0.2928 -0.5441 +60641TIP3 H291987 10.737 3.388 13.654 -1.4024 -1.4829 0.6934 +60642TIP3 OH291988 5.774 10.041 14.646 0.4585 0.0836 -0.4009 +60642TIP3 H191989 5.700 10.004 14.693 1.3990 -2.6347 -0.8940 +60642TIP3 H291990 5.785 10.129 14.684 -0.9776 -0.6622 1.9472 +60643TIP3 OH291991 7.163 7.165 12.944 -0.0352 0.4103 -0.8170 +60643TIP3 H191992 7.070 7.174 12.963 -0.2416 -1.1816 -0.9229 +60643TIP3 H291993 7.200 7.124 13.022 -0.2668 -2.9751 -2.3216 +60644TIP3 OH291994 10.199 4.755 8.321 -0.3107 -0.3928 -0.6911 +60644TIP3 H191995 10.185 4.754 8.416 0.7673 0.7609 -0.4915 +60644TIP3 H291996 10.276 4.699 8.308 0.6081 0.8203 -0.6564 +60645TIP3 OH291997 8.321 2.848 13.917 0.0772 0.0158 0.2068 +60645TIP3 H191998 8.320 2.754 13.937 0.9398 -0.0340 0.0461 +60645TIP3 H291999 8.393 2.883 13.969 -0.1218 0.5567 0.1214 +60646TIP3 OH292000 4.743 1.520 11.343 0.0023 -0.0355 0.0932 +60646TIP3 H192001 4.801 1.469 11.286 0.9163 1.2937 -0.2204 +60646TIP3 H292002 4.718 1.596 11.290 -1.4718 -0.2358 0.4802 +60647TIP3 OH292003 2.299 9.644 12.969 0.0258 -0.1169 -0.0569 +60647TIP3 H192004 2.303 9.695 12.889 2.4040 -0.0390 0.0217 +60647TIP3 H292005 2.208 9.648 12.997 -0.2715 2.3121 -1.1660 +60648TIP3 OH292006 4.943 2.522 8.348 0.4133 -0.0781 -0.1352 +60648TIP3 H192007 4.938 2.600 8.402 -1.3911 -0.0402 -0.2966 +60648TIP3 H292008 4.988 2.550 8.268 1.7079 0.2385 0.6871 +60649TIP3 OH292009 9.884 6.697 14.140 -0.8807 0.2469 -0.8186 +60649TIP3 H192010 9.929 6.643 14.205 1.3570 3.8458 0.9969 +60649TIP3 H292011 9.949 6.709 14.070 -0.7929 1.5635 -0.5402 +60650TIP3 OH292012 10.941 11.394 14.001 -0.2007 -0.4341 -0.3742 +60650TIP3 H192013 10.884 11.412 14.076 -1.3795 0.1559 -1.3787 +60650TIP3 H292014 11.024 11.434 14.024 -0.4003 -0.6703 0.8204 +60651TIP3 OH292015 8.168 1.754 11.758 -0.3780 -0.3520 0.2718 +60651TIP3 H192016 8.077 1.725 11.754 -0.2936 -0.4597 -1.6743 +60651TIP3 H292017 8.179 1.811 11.682 1.3779 -0.9672 0.0131 +60652TIP3 OH292018 8.491 10.988 7.842 0.9134 -0.0319 0.5454 +60652TIP3 H192019 8.548 11.035 7.904 1.3819 0.9651 -0.5843 +60652TIP3 H292020 8.529 11.007 7.756 -0.5799 -0.1332 -0.1729 +60653TIP3 OH292021 4.274 8.672 12.748 0.2633 0.2331 -0.0056 +60653TIP3 H192022 4.294 8.753 12.795 -2.9921 1.7312 -0.9657 +60653TIP3 H292023 4.300 8.690 12.658 -0.0190 0.0231 -0.1308 +60654TIP3 OH292024 9.781 1.650 14.320 0.2647 -0.2956 -0.2540 +60654TIP3 H192025 9.732 1.608 14.391 1.1447 1.9978 1.8820 +60654TIP3 H292026 9.735 1.733 14.306 0.8952 -0.1366 -1.4645 +60655TIP3 OH292027 2.443 4.896 10.034 -0.5557 -0.5988 -0.3370 +60655TIP3 H192028 2.367 4.837 10.038 -0.3940 -0.7535 1.2749 +60655TIP3 H292029 2.405 4.983 10.041 -0.7111 -0.5372 -1.6326 +60656TIP3 OH292030 5.177 10.594 8.815 0.5247 -0.5997 0.1308 +60656TIP3 H192031 5.264 10.589 8.855 0.2827 0.4068 0.8072 +60656TIP3 H292032 5.164 10.687 8.796 0.2646 -0.9356 -1.5095 +60657TIP3 OH292033 0.397 2.605 14.009 -0.1167 0.4343 0.4455 +60657TIP3 H192034 0.381 2.519 13.972 -0.8163 -0.0472 1.8110 +60657TIP3 H292035 0.353 2.666 13.950 -0.9657 -0.2799 0.3332 +60658TIP3 OH292036 8.752 8.987 9.031 -0.4077 0.2972 0.4636 +60658TIP3 H192037 8.787 9.075 9.015 -2.6592 0.9435 -1.5385 +60658TIP3 H292038 8.827 8.929 9.016 0.5569 1.7459 -0.7322 +60659TIP3 OH292039 10.444 0.339 14.677 0.1555 0.4670 0.1993 +60659TIP3 H192040 10.443 0.377 14.765 -0.1538 -2.8742 1.8079 +60659TIP3 H292041 10.530 0.297 14.671 -0.3217 -0.4277 -0.5355 +60660TIP3 OH292042 7.341 4.202 15.059 -0.0571 0.2585 0.1234 +60660TIP3 H192043 7.290 4.222 14.980 2.5951 -0.4655 -1.9076 +60660TIP3 H292044 7.382 4.284 15.083 -2.3409 0.9668 2.0633 +60661TIP3 OH292045 9.186 3.548 14.499 0.0664 0.1454 0.2000 +60661TIP3 H192046 9.166 3.597 14.579 -0.5338 -0.0440 0.1683 +60661TIP3 H292047 9.150 3.602 14.428 0.1494 0.0683 0.0992 +60662TIP3 OH292048 11.325 8.135 13.554 0.7355 -0.4246 0.1738 +60662TIP3 H192049 11.355 8.211 13.605 -1.5321 1.3423 -0.9698 +60662TIP3 H292050 11.270 8.172 13.485 1.4701 -2.9529 -1.9258 +60663TIP3 OH292051 8.348 7.849 11.975 -0.4354 0.2384 -0.8982 +60663TIP3 H192052 8.357 7.883 11.886 -0.0124 -0.4177 -1.1092 +60663TIP3 H292053 8.417 7.783 11.983 0.5489 1.3675 0.4408 +60664TIP3 OH292054 8.721 1.352 12.924 -0.0371 0.3832 0.2205 +60664TIP3 H192055 8.731 1.257 12.917 1.5836 0.5308 0.2897 +60664TIP3 H292056 8.796 1.381 12.975 0.4382 1.8925 -1.2624 +60665TIP3 OH292057 10.488 3.000 7.975 0.8086 0.4628 0.2025 +60665TIP3 H192058 10.464 3.089 7.999 2.3882 1.0637 -0.3285 +60665TIP3 H292059 10.509 3.004 7.882 1.5403 -0.2983 0.3103 +60666TIP3 OH292060 7.005 0.967 12.867 -0.6882 -0.0164 -0.6360 +60666TIP3 H192061 6.945 0.946 12.795 -0.2632 0.1581 -1.0519 +60666TIP3 H292062 7.070 1.024 12.827 -0.1540 -0.3327 -0.2353 +60667TIP3 OH292063 10.922 3.733 12.646 -0.0545 0.2781 0.4572 +60667TIP3 H192064 10.839 3.690 12.628 -0.9148 1.2676 1.9183 +60667TIP3 H292065 10.988 3.664 12.632 -1.1376 -0.6687 -0.1456 +60668TIP3 OH292066 0.131 4.520 10.994 0.3035 0.2793 0.4800 +60668TIP3 H192067 0.129 4.425 10.979 -0.3980 0.5597 -1.4103 +60668TIP3 H292068 0.040 4.543 11.012 0.3362 0.7053 0.1107 +60669TIP3 OH292069 0.137 2.452 12.043 -0.3785 -0.0890 0.0750 +60669TIP3 H192070 0.059 2.503 12.067 0.4440 1.9140 -1.2401 +60669TIP3 H292071 0.103 2.364 12.025 -1.9663 0.1155 1.7322 +60670TIP3 OH292072 0.010 0.252 13.149 -0.0844 0.0944 0.0306 +60670TIP3 H192073 0.002 0.161 13.179 1.8747 -0.2470 -0.3554 +60670TIP3 H292074 0.050 0.298 13.222 -2.4742 1.0676 0.8238 +60671TIP3 OH292075 1.425 0.559 11.165 0.5878 0.1343 0.4107 +60671TIP3 H192076 1.487 0.524 11.102 1.4259 0.0472 1.2637 +60671TIP3 H292077 1.467 0.638 11.200 0.3534 -0.0697 1.1871 +60672TIP3 OH292078 10.272 1.047 13.849 0.2281 -0.6162 0.5026 +60672TIP3 H192079 10.320 1.011 13.774 -0.0068 1.2047 -0.5827 +60672TIP3 H292080 10.224 1.122 13.813 -1.5740 -0.9461 2.0510 +60673TIP3 OH292081 10.831 5.523 9.548 -0.0567 0.0015 0.0892 +60673TIP3 H192082 10.916 5.480 9.548 -0.0343 0.0424 0.2494 +60673TIP3 H292083 10.773 5.462 9.595 0.0836 0.3478 0.7320 +60674TIP3 OH292084 5.289 11.343 14.015 -0.8190 0.1600 0.7682 +60674TIP3 H192085 5.331 11.421 13.979 -0.0810 0.0562 1.3656 +60674TIP3 H292086 5.201 11.342 13.976 -0.5257 0.7971 0.0756 +60675TIP3 OH292087 3.003 5.766 12.633 0.5559 -0.6412 -0.2003 +60675TIP3 H192088 3.071 5.798 12.573 -0.2875 0.6929 -0.4830 +60675TIP3 H292089 2.965 5.846 12.670 -0.5104 -1.3843 0.3393 +60676TIP3 OH292090 8.711 1.766 8.514 0.7188 -0.5202 0.3006 +60676TIP3 H192091 8.670 1.765 8.600 0.5830 -2.8524 0.2659 +60676TIP3 H292092 8.782 1.830 8.521 1.4688 -1.5030 2.5401 +60677TIP3 OH292093 2.673 4.491 11.790 -0.4681 0.1433 -0.4429 +60677TIP3 H192094 2.671 4.418 11.851 -5.0221 0.9171 0.7289 +60677TIP3 H292095 2.699 4.566 11.843 -1.7590 0.3401 -0.0503 +60678TIP3 OH292096 1.088 5.551 10.580 0.1354 0.2202 0.2411 +60678TIP3 H192097 1.167 5.595 10.549 1.3157 -0.1840 2.5148 +60678TIP3 H292098 1.087 5.468 10.531 1.5170 -0.0781 0.6731 +60679TIP3 OH292099 9.363 4.724 11.232 -0.4288 0.4663 -0.1239 +60679TIP3 H192100 9.378 4.811 11.194 -0.5127 0.3748 -0.3643 +60679TIP3 H292101 9.399 4.663 11.168 -1.1022 0.2811 -0.3271 +60680TIP3 OH292102 2.133 0.288 11.904 0.5549 0.2153 0.6831 +60680TIP3 H192103 2.125 0.335 11.986 0.4800 0.9308 0.2750 +60680TIP3 H292104 2.131 0.196 11.929 0.8457 0.4251 1.5076 +60681TIP3 OH292105 7.776 0.345 10.160 0.0444 -0.1258 0.0418 +60681TIP3 H192106 7.735 0.310 10.239 2.0385 -2.0900 0.3183 +60681TIP3 H292107 7.870 0.332 10.174 0.5750 1.1436 -1.9141 +60682TIP3 OH292108 0.858 0.068 12.750 0.1914 -0.2447 -0.1973 +60682TIP3 H192109 0.859 -0.008 12.809 0.3259 -0.0584 0.0459 +60682TIP3 H292110 0.908 0.039 12.674 -0.0278 -0.5076 -0.2441 +60683TIP3 OH292111 8.113 11.233 11.986 0.0446 -0.4361 0.4652 +60683TIP3 H192112 8.108 11.137 11.977 -2.0979 -0.4290 0.9751 +60683TIP3 H292113 8.027 11.258 12.021 0.4513 1.7177 0.0514 +60684TIP3 OH292114 5.413 5.484 10.106 -0.3022 0.4886 -0.0239 +60684TIP3 H192115 5.503 5.452 10.115 -0.6635 -1.3017 -2.0529 +60684TIP3 H292116 5.359 5.413 10.139 -1.0179 0.6100 -0.8909 +60685TIP3 OH292117 2.341 3.130 14.863 0.7219 -0.2293 -0.5015 +60685TIP3 H192118 2.411 3.072 14.892 1.1569 -0.3814 -1.8363 +60685TIP3 H292119 2.275 3.071 14.825 0.2577 -0.0093 -0.0566 +60686TIP3 OH292120 8.948 11.014 12.643 -0.1072 0.1653 -0.5106 +60686TIP3 H192121 9.006 11.014 12.719 0.5078 0.3474 -0.9778 +60686TIP3 H292122 8.989 11.075 12.581 0.7519 -1.8660 -2.0296 +60687TIP3 OH292123 0.704 4.936 8.567 -0.3350 -0.2770 0.7082 +60687TIP3 H192124 0.651 4.860 8.589 -0.1065 -0.9734 -1.0129 +60687TIP3 H292125 0.757 4.952 8.645 0.0541 -2.2571 0.8921 +60688TIP3 OH292126 5.613 3.190 13.571 -0.5119 0.0357 -0.4753 +60688TIP3 H192127 5.547 3.247 13.610 -1.1117 -0.1138 -1.2532 +60688TIP3 H292128 5.581 3.174 13.482 -0.6186 -1.9048 -0.1299 +60689TIP3 OH292129 2.190 2.805 11.283 1.6041 -0.7542 0.2664 +60689TIP3 H192130 2.268 2.758 11.315 1.1645 -0.6672 1.5280 +60689TIP3 H292131 2.224 2.888 11.251 1.9672 -0.3333 1.6516 +60690TIP3 OH292132 8.317 0.302 13.274 0.7354 -0.0793 -0.2820 +60690TIP3 H192133 8.386 0.314 13.338 0.3291 0.1677 0.1094 +60690TIP3 H292134 8.356 0.246 13.207 1.1768 -0.2881 0.1487 +60691TIP3 OH292135 10.911 11.346 11.823 -0.1189 -0.2776 0.3502 +60691TIP3 H192136 10.889 11.299 11.743 0.0532 2.7412 -1.6306 +60691TIP3 H292137 11.005 11.335 11.833 -0.0592 -0.2713 -0.1777 +60692TIP3 OH292138 5.537 1.967 10.380 0.6752 -0.0579 -0.6966 +60692TIP3 H192139 5.475 2.040 10.375 1.4096 0.5077 -2.1756 +60692TIP3 H292140 5.481 1.889 10.385 -0.1276 0.5860 2.2335 +60693TIP3 OH292141 6.693 5.607 13.457 0.3783 0.4093 0.0854 +60693TIP3 H192142 6.775 5.616 13.408 1.1148 -0.1815 1.1564 +60693TIP3 H292143 6.684 5.513 13.472 -0.5111 0.4657 -0.0166 +60694TIP3 OH292144 6.867 8.880 8.925 -0.2131 -0.4959 0.7810 +60694TIP3 H192145 6.870 8.966 8.883 -1.0598 0.0526 1.7975 +60694TIP3 H292146 6.924 8.825 8.872 -1.9215 -0.0837 -1.6278 +60695TIP3 OH292147 1.390 10.600 14.713 0.1237 0.2276 -0.1066 +60695TIP3 H192148 1.460 10.584 14.650 0.0456 1.8330 -0.6311 +60695TIP3 H292149 1.430 10.656 14.779 0.0223 -0.9136 0.9714 +60696TIP3 OH292150 9.850 10.609 13.739 -0.4388 0.5305 -0.3256 +60696TIP3 H192151 9.805 10.614 13.823 -1.9173 2.5114 -1.1678 +60696TIP3 H292152 9.849 10.515 13.717 -2.9659 0.3111 0.3693 +60697TIP3 OH292153 7.300 7.680 14.026 0.1801 -0.2797 -0.8104 +60697TIP3 H192154 7.388 7.701 14.058 -0.2532 0.9394 -0.3405 +60697TIP3 H292155 7.315 7.621 13.952 1.5075 1.2480 -1.8492 +60698TIP3 OH292156 9.325 8.566 9.915 -0.1432 0.0097 0.3417 +60698TIP3 H192157 9.272 8.619 9.973 -0.8687 0.2838 -0.5457 +60698TIP3 H292158 9.293 8.477 9.927 -0.6418 0.1384 0.0057 +60699TIP3 OH292159 9.179 7.056 8.230 0.3381 -0.2863 0.1842 +60699TIP3 H192160 9.212 6.971 8.259 0.4624 0.0395 1.0292 +60699TIP3 H292161 9.160 7.104 8.311 -1.7816 -0.2729 -0.2628 +60700TIP3 OH292162 3.710 1.513 12.651 0.6149 0.3990 0.6912 +60700TIP3 H192163 3.763 1.433 12.642 2.5417 1.6604 -0.0757 +60700TIP3 H292164 3.646 1.493 12.718 0.3486 -2.1351 -0.2219 +60701TIP3 OH292165 9.912 3.868 12.038 -0.5530 0.0641 -0.1509 +60701TIP3 H192166 9.962 3.826 12.108 0.2360 1.0317 -0.1194 +60701TIP3 H292167 9.868 3.795 11.994 1.0517 -0.8402 -0.3224 +60702TIP3 OH292168 0.824 8.313 13.955 0.0131 -0.2433 0.4701 +60702TIP3 H192169 0.874 8.328 14.035 1.0832 -1.2292 0.0109 +60702TIP3 H292170 0.761 8.244 13.978 0.9269 -1.1760 0.2397 +60703TIP3 OH292171 9.455 11.368 13.080 0.0067 0.3494 -0.1776 +60703TIP3 H192172 9.420 11.282 13.059 -2.2246 0.3484 2.9479 +60703TIP3 H292173 9.550 11.357 13.074 -0.2400 -1.9004 -1.1416 +60704TIP3 OH292174 6.681 0.587 12.866 0.4588 -0.6402 -0.3902 +60704TIP3 H192175 6.759 0.575 12.920 0.7043 -0.3169 -0.6681 +60704TIP3 H292176 6.656 0.498 12.841 0.7705 -0.7438 -0.3464 +60705TIP3 OH292177 3.173 0.259 8.086 -0.0207 0.1859 -0.2422 +60705TIP3 H192178 3.098 0.228 8.035 -0.2278 0.8264 -0.3367 +60705TIP3 H292179 3.249 0.226 8.039 -0.2100 -2.8669 1.3288 +60706TIP3 OH292180 0.112 2.452 15.355 0.7041 0.4529 -0.1357 +60706TIP3 H192181 0.135 2.362 15.332 1.2741 0.3444 0.8297 +60706TIP3 H292182 0.026 2.466 15.314 1.1835 -0.0877 -1.3922 +60707TIP3 OH292183 3.293 7.279 11.270 -0.1354 0.6222 -0.2035 +60707TIP3 H192184 3.369 7.233 11.235 0.9722 -0.3844 3.1813 +60707TIP3 H292185 3.313 7.371 11.259 2.1035 0.4093 1.4090 +60708TIP3 OH292186 10.342 1.876 13.260 -0.4686 -0.5149 0.7751 +60708TIP3 H192187 10.256 1.855 13.223 -0.5214 1.0122 -0.0372 +60708TIP3 H292188 10.394 1.797 13.246 -1.0702 -0.6566 -0.8554 +60709TIP3 OH292189 8.096 1.712 11.168 0.2408 0.1548 0.1869 +60709TIP3 H192190 8.041 1.769 11.221 0.8690 -0.6412 1.7575 +60709TIP3 H292191 8.166 1.684 11.227 1.5020 -0.0529 -1.3288 +60710TIP3 OH292192 3.575 7.631 14.818 -0.1204 -0.4431 1.2126 +60710TIP3 H192193 3.556 7.544 14.853 0.5466 -1.4152 -0.7483 +60710TIP3 H292194 3.660 7.623 14.775 -0.7996 0.7007 -0.4796 +60711TIP3 OH292195 8.064 7.005 11.351 0.2749 0.1548 -0.0743 +60711TIP3 H192196 8.123 6.970 11.418 1.7792 0.8876 -0.9607 +60711TIP3 H292197 7.976 6.997 11.389 0.9564 -0.7677 1.3772 +60712TIP3 OH292198 11.159 10.701 13.617 -0.1319 0.0285 -0.7622 +60712TIP3 H192199 11.163 10.645 13.540 0.3146 -0.2791 -0.5224 +60712TIP3 H292200 11.172 10.790 13.583 -0.0156 -0.0969 -1.0474 +60713TIP3 OH292201 8.139 5.748 14.568 0.0476 -0.0084 0.2395 +60713TIP3 H192202 8.112 5.745 14.660 1.4242 1.0964 0.7179 +60713TIP3 H292203 8.234 5.744 14.570 0.1231 0.3309 -1.1169 +60714TIP3 OH292204 6.023 1.531 14.388 0.0705 0.1294 0.5976 +60714TIP3 H192205 6.059 1.565 14.471 2.5904 0.8629 -0.7038 +60714TIP3 H292206 6.099 1.510 14.336 -1.4578 -2.4997 -0.7605 +60715TIP3 OH292207 8.765 6.588 11.992 0.3817 -0.0733 0.5629 +60715TIP3 H192208 8.807 6.593 11.905 -0.1573 -0.6958 0.2597 +60715TIP3 H292209 8.811 6.654 12.044 -0.2498 1.3437 -0.6018 +60716TIP3 OH292210 8.669 10.237 11.641 -0.1421 -0.0077 -0.3647 +60716TIP3 H192211 8.584 10.269 11.611 0.7818 0.2264 -3.0816 +60716TIP3 H292212 8.686 10.159 11.587 0.3070 -1.6031 1.9079 +60717TIP3 OH292213 5.681 11.516 10.593 -0.2771 -0.1680 -0.1411 +60717TIP3 H192214 5.728 11.435 10.574 -1.2417 -1.1139 1.2953 +60717TIP3 H292215 5.743 11.569 10.643 0.1148 -0.3045 -0.4725 +60718TIP3 OH292216 10.250 6.884 10.745 0.2608 -0.0061 -0.1185 +60718TIP3 H192217 10.198 6.956 10.779 -1.3185 -1.5174 0.8444 +60718TIP3 H292218 10.223 6.808 10.796 -0.3894 -1.9199 -3.0260 +60719TIP3 OH292219 9.154 7.978 14.606 -0.4632 -0.0649 0.1122 +60719TIP3 H192220 9.089 7.932 14.553 -0.7118 -1.0570 1.2428 +60719TIP3 H292221 9.224 7.914 14.619 1.7770 1.5599 -2.7282 +60720TIP3 OH292222 11.112 8.057 8.427 -0.3176 0.2707 0.2981 +60720TIP3 H192223 11.168 8.049 8.504 -0.1132 2.3821 0.4302 +60720TIP3 H292224 11.060 8.136 8.443 -0.7663 0.3702 -1.3995 +60721TIP3 OH292225 10.770 5.948 10.452 -0.5339 -0.6673 -0.0549 +60721TIP3 H192226 10.795 5.901 10.532 -0.8232 -2.9472 -1.2135 +60721TIP3 H292227 10.850 5.988 10.421 -0.3162 -0.1624 1.0881 +60722TIP3 OH292228 7.917 3.279 13.178 0.1798 -0.1661 0.2298 +60722TIP3 H192229 7.920 3.267 13.083 -1.8592 -2.5964 0.3714 +60722TIP3 H292230 7.985 3.221 13.212 0.2454 -0.0498 0.2972 +60723TIP3 OH292231 2.392 5.171 10.082 0.6693 -0.1320 0.1848 +60723TIP3 H192232 2.378 5.232 10.010 1.2767 0.8035 0.8308 +60723TIP3 H292233 2.398 5.227 10.160 1.0233 -1.0362 0.8318 +60724TIP3 OH292234 3.742 8.710 12.146 0.2137 0.3062 -0.3071 +60724TIP3 H192235 3.755 8.706 12.241 -0.9228 -0.6102 -0.1715 +60724TIP3 H292236 3.793 8.637 12.111 1.1557 1.0253 -0.4880 +60725TIP3 OH292237 1.909 5.948 9.394 -0.2721 0.1429 -0.2859 +60725TIP3 H192238 1.818 5.964 9.369 -0.9254 -0.4083 1.5568 +60725TIP3 H292239 1.952 5.921 9.312 -2.1901 -1.3262 -0.8997 +60726TIP3 OH292240 7.108 7.865 12.234 -0.0921 0.1561 0.2257 +60726TIP3 H192241 7.037 7.892 12.175 0.2457 0.2132 -0.1579 +60726TIP3 H292242 7.188 7.889 12.188 0.1737 0.9748 1.0901 +60727TIP3 OH292243 1.060 3.098 10.441 0.3217 -0.4041 0.0642 +60727TIP3 H192244 1.090 3.188 10.455 0.6782 -0.3327 -1.0879 +60727TIP3 H292245 1.085 3.052 10.522 0.2519 0.4902 0.6082 +60728TIP3 OH292246 6.822 2.911 9.712 0.2788 -0.4680 -1.0859 +60728TIP3 H192247 6.875 2.976 9.759 -0.6554 -0.7394 0.4177 +60728TIP3 H292248 6.777 2.961 9.644 1.8069 -0.0951 -1.8674 +60729TIP3 OH292249 7.596 3.255 13.941 -0.6553 0.2670 0.3201 +60729TIP3 H192250 7.550 3.192 13.885 -0.2198 0.8495 -0.7248 +60729TIP3 H292251 7.547 3.336 13.929 -0.1348 0.5702 0.2260 +60730TIP3 OH292252 11.401 4.037 9.282 0.0125 -0.0154 0.4825 +60730TIP3 H192253 11.435 3.948 9.290 1.0899 0.5113 2.4098 +60730TIP3 H292254 11.360 4.055 9.367 -1.4650 0.8413 -0.3674 +60731TIP3 OH292255 0.565 4.737 11.916 -0.2187 -0.1221 0.0315 +60731TIP3 H192256 0.611 4.656 11.892 1.1015 0.3175 0.9150 +60731TIP3 H292257 0.553 4.729 12.011 -0.2560 0.6182 0.0914 +60732TIP3 OH292258 10.044 2.473 11.155 -0.2255 -0.0009 0.0150 +60732TIP3 H192259 10.096 2.550 11.131 -2.6960 2.1899 1.1510 +60732TIP3 H292260 10.062 2.460 11.248 -1.5179 0.7065 0.3899 +60733TIP3 OH292261 5.517 2.019 10.991 -0.6739 0.4170 -0.1505 +60733TIP3 H192262 5.519 2.083 11.061 1.5920 -0.9648 1.1742 +60733TIP3 H292263 5.552 2.065 10.915 -0.4416 1.1506 0.3950 +60734TIP3 OH292264 0.058 2.128 14.874 -0.5323 -0.0009 0.3478 +60734TIP3 H192265 0.127 2.086 14.925 -0.8025 0.6810 1.2973 +60734TIP3 H292266 0.047 2.213 14.914 -0.6453 0.6333 -0.9676 +60735TIP3 OH292267 7.811 9.474 7.070 -0.2451 0.0852 -0.4181 +60735TIP3 H192268 7.721 9.492 7.095 -0.3745 -2.0272 0.8172 +60735TIP3 H292269 7.856 9.455 7.152 0.7436 -1.2079 -1.2166 +60736TIP3 OH292270 5.820 0.058 12.565 -0.1514 -0.1105 0.3688 +60736TIP3 H192271 5.727 0.048 12.588 -0.2643 -0.1361 -0.0951 +60736TIP3 H292272 5.822 0.053 12.470 -0.0918 3.1486 0.1004 +60737TIP3 OH292273 2.801 2.434 9.231 0.0462 -0.7758 -0.2376 +60737TIP3 H192274 2.779 2.449 9.139 -1.6002 0.6279 0.3427 +60737TIP3 H292275 2.853 2.511 9.256 -1.1221 -0.1907 0.4757 +60738TIP3 OH292276 6.999 1.278 8.974 0.0579 -0.1785 0.2898 +60738TIP3 H192277 6.913 1.240 8.959 0.1930 -0.7226 0.8744 +60738TIP3 H292278 6.995 1.313 9.063 -0.2203 1.6256 -0.3848 +60739TIP3 OH292279 2.674 11.194 13.423 -0.2407 0.2896 -0.1381 +60739TIP3 H192280 2.732 11.122 13.447 1.6496 2.0511 0.8715 +60739TIP3 H292281 2.610 11.199 13.494 -0.8728 -0.8719 -0.6163 +60740TIP3 OH292282 5.788 10.960 8.279 -0.4922 -0.3125 0.2636 +60740TIP3 H192283 5.716 10.915 8.323 -1.8108 -0.0554 -1.5442 +60740TIP3 H292284 5.753 11.046 8.256 -0.1976 -0.7369 -2.0428 +60741TIP3 OH292285 7.827 10.383 13.869 -0.3995 0.4390 0.0193 +60741TIP3 H192286 7.897 10.357 13.929 0.4671 1.5111 -0.4894 +60741TIP3 H292287 7.865 10.453 13.816 -1.1709 -0.3910 -1.7241 +60742TIP3 OH292288 9.820 7.596 8.902 0.6666 0.4998 -0.6417 +60742TIP3 H192289 9.848 7.594 8.994 -0.9356 -3.2723 -0.0570 +60742TIP3 H292290 9.898 7.570 8.853 0.9033 0.2053 -0.1167 +60743TIP3 OH292291 2.817 8.670 11.596 0.6982 0.5131 0.3057 +60743TIP3 H192292 2.735 8.643 11.638 -0.0349 2.4298 0.2194 +60743TIP3 H292293 2.861 8.723 11.662 1.9912 -0.6322 0.4088 +60744TIP3 OH292294 5.182 0.923 8.733 0.2010 0.4097 -0.3347 +60744TIP3 H192295 5.119 0.995 8.736 -2.0632 -1.4322 -0.8633 +60744TIP3 H292296 5.131 0.847 8.705 2.0652 -1.8559 1.9290 +60745TIP3 OH292297 1.333 5.268 9.946 -0.0725 -0.1097 0.0881 +60745TIP3 H192298 1.316 5.291 10.038 0.0443 -1.6974 0.5405 +60745TIP3 H292299 1.308 5.346 9.897 -1.9109 0.1364 1.3061 +60746TIP3 OH292300 3.294 10.889 9.027 -0.0799 0.1577 0.1048 +60746TIP3 H192301 3.309 10.803 8.987 -1.0236 -0.0564 0.1715 +60746TIP3 H292302 3.381 10.921 9.050 0.3324 -0.5101 -0.4868 +60747TIP3 OH292303 4.048 10.566 10.048 0.0989 0.1682 -0.4522 +60747TIP3 H192304 3.954 10.577 10.036 0.1525 1.0477 -0.1748 +60747TIP3 H292305 4.086 10.585 9.962 0.0589 0.3522 -0.4290 +60748TIP3 OH292306 4.717 11.359 14.121 0.3582 -0.2194 -0.0275 +60748TIP3 H192307 4.703 11.266 14.103 0.6739 -0.0819 -1.0988 +60748TIP3 H292308 4.661 11.379 14.195 0.3052 -1.2716 0.2272 +60749TIP3 OH292309 5.359 1.163 14.212 0.2838 -0.5388 -0.4061 +60749TIP3 H192310 5.299 1.089 14.201 2.0409 -2.0548 -0.3642 +60749TIP3 H292311 5.378 1.193 14.123 -2.4275 1.6587 -0.3594 +60750TIP3 OH292312 8.011 2.325 13.620 0.0917 -0.2386 0.3028 +60750TIP3 H192313 7.964 2.400 13.658 1.6046 0.0381 1.7481 +60750TIP3 H292314 7.958 2.249 13.644 -1.8794 0.3610 -1.8436 +60751TIP3 OH292315 5.863 7.743 9.747 1.1361 0.2526 -0.2199 +60751TIP3 H192316 5.848 7.664 9.800 1.0805 0.1245 -0.4245 +60751TIP3 H292317 5.930 7.716 9.683 -1.0741 -0.5944 -2.3318 +60752TIP3 OH292318 1.413 6.247 14.710 -0.4061 0.1859 -0.0774 +60752TIP3 H192319 1.430 6.340 14.728 0.2126 -0.0205 0.4242 +60752TIP3 H292320 1.500 6.207 14.706 -0.4882 0.0756 -2.9115 +60753TIP3 OH292321 3.825 4.125 8.634 0.5289 -0.1675 -0.3957 +60753TIP3 H192322 3.888 4.193 8.653 1.8757 -1.3695 -0.3955 +60753TIP3 H292323 3.819 4.073 8.714 -1.5005 0.6782 0.0726 +60754TIP3 OH292324 1.476 4.377 13.003 -0.3311 0.0159 -0.3908 +60754TIP3 H192325 1.456 4.471 13.009 1.5222 0.3787 1.7036 +60754TIP3 H292326 1.454 4.343 13.090 0.7078 -1.1075 -0.5442 +60755TIP3 OH292327 0.978 6.553 8.822 -0.1510 -0.4267 -0.0843 +60755TIP3 H192328 1.026 6.527 8.744 -1.6353 0.1169 -1.2170 +60755TIP3 H292329 0.926 6.475 8.845 -1.5218 0.1450 -1.0918 +60756TIP3 OH292330 1.844 4.126 13.157 -0.0317 -0.0253 -0.0210 +60756TIP3 H192331 1.887 4.209 13.179 -1.5811 0.8248 -0.0660 +60756TIP3 H292332 1.859 4.071 13.234 -2.1346 1.5997 1.6712 +60757TIP3 OH292333 10.824 7.062 10.687 -0.1131 0.2148 0.4944 +60757TIP3 H192334 10.759 7.018 10.742 -0.5479 -0.5494 -0.5875 +60757TIP3 H292335 10.873 6.991 10.645 1.7329 0.7704 1.5896 +60758TIP3 OH292336 10.231 2.948 11.274 -0.1891 -0.7154 0.1906 +60758TIP3 H192337 10.181 3.004 11.215 -0.2177 -0.3655 0.5418 +60758TIP3 H292338 10.207 2.977 11.362 0.7752 -0.3983 0.3681 +60759TIP3 OH292339 9.989 8.312 8.603 -0.3351 0.0192 -0.0367 +60759TIP3 H192340 9.896 8.331 8.611 -0.6386 -0.2170 -2.2668 +60759TIP3 H292341 10.033 8.387 8.643 -1.4920 1.0383 -0.6338 +60760TIP3 OH292342 0.153 3.330 9.600 -0.5314 -0.3092 -0.1430 +60760TIP3 H192343 0.100 3.312 9.678 -2.7136 1.1078 -1.1800 +60760TIP3 H292344 0.148 3.425 9.590 -0.3743 -0.4702 -2.0327 +60761TIP3 OH292345 10.199 0.604 12.764 -0.6479 -0.2102 0.3307 +60761TIP3 H192346 10.227 0.551 12.690 -2.0916 0.1349 -0.4885 +60761TIP3 H292347 10.235 0.559 12.841 2.8161 0.6117 -0.6136 +60762TIP3 OH292348 0.450 9.785 10.748 0.3926 0.4554 -0.1063 +60762TIP3 H192349 0.451 9.799 10.843 -0.7951 -0.8668 0.1401 +60762TIP3 H292350 0.358 9.769 10.727 1.0173 -3.7270 -0.6711 +60763TIP3 OH292351 5.149 2.844 12.157 -0.3503 -0.0702 -0.3469 +60763TIP3 H192352 5.205 2.826 12.233 1.9013 3.4689 -0.9483 +60763TIP3 H292353 5.089 2.912 12.186 -0.8874 -0.1723 -1.1822 +60764TIP3 OH292354 6.173 9.065 13.582 0.1234 -0.2321 0.2582 +60764TIP3 H192355 6.241 9.007 13.546 2.7626 1.2479 2.4627 +60764TIP3 H292356 6.221 9.142 13.613 -2.8879 1.8932 0.0585 +60765TIP3 OH292357 2.992 10.707 11.846 -0.1475 0.3781 0.0838 +60765TIP3 H192358 3.062 10.644 11.866 0.1965 0.2590 -1.3740 +60765TIP3 H292359 3.037 10.791 11.843 0.7409 -0.0015 -4.0057 +60766TIP3 OH292360 6.153 3.224 12.134 0.5962 0.3829 -0.1943 +60766TIP3 H192361 6.220 3.289 12.113 0.2320 1.5529 1.9130 +60766TIP3 H292362 6.201 3.149 12.168 0.8990 0.6497 -0.0336 +60767TIP3 OH292363 11.380 1.575 9.690 -0.2409 0.1407 0.1154 +60767TIP3 H192364 11.387 1.604 9.599 -1.2773 1.0362 0.2978 +60767TIP3 H292365 11.306 1.515 9.690 0.3621 -0.6173 0.2040 +60768TIP3 OH292366 6.552 8.716 10.863 0.6768 0.7224 0.3429 +60768TIP3 H192367 6.600 8.634 10.875 -2.4577 -1.5909 -1.3008 +60768TIP3 H292368 6.541 8.751 10.951 -0.9238 -2.6155 1.6339 +60769TIP3 OH292369 4.947 3.836 15.555 0.2153 0.0632 -0.4795 +60769TIP3 H192370 4.928 3.922 15.518 -0.9419 0.1898 0.3446 +60769TIP3 H292371 4.887 3.828 15.629 1.1695 -0.9486 0.2217 +60770TIP3 OH292372 0.107 11.437 11.843 0.4048 0.0532 0.0656 +60770TIP3 H192373 0.059 11.402 11.918 0.9870 -0.7514 0.0674 +60770TIP3 H292374 0.044 11.496 11.801 -0.0199 0.3194 1.0247 +60771TIP3 OH292375 7.914 2.677 8.103 0.3173 0.5636 0.2312 +60771TIP3 H192376 7.860 2.695 8.026 -0.6393 0.9871 0.9850 +60771TIP3 H292377 8.003 2.676 8.070 -0.1413 -0.1725 -1.0510 +60772TIP3 OH292378 9.432 7.441 14.540 -0.1864 0.1586 0.1052 +60772TIP3 H192379 9.346 7.422 14.579 -1.0386 -0.2009 -1.8323 +60772TIP3 H292380 9.488 7.369 14.570 -1.2887 -1.0959 -0.7034 +60773TIP3 OH292381 1.681 10.323 9.788 -0.0494 -0.0355 0.2044 +60773TIP3 H192382 1.667 10.378 9.865 -0.4690 0.2549 -0.0762 +60773TIP3 H292383 1.595 10.315 9.748 0.0601 -0.6631 0.0816 +60774TIP3 OH292384 9.920 3.014 12.602 -0.7668 0.4634 0.0914 +60774TIP3 H192385 9.842 2.965 12.576 0.3205 -0.8169 -0.8997 +60774TIP3 H292386 9.904 3.037 12.693 -1.0161 -2.5232 0.9135 +60775TIP3 OH292387 8.894 5.843 13.304 -0.2269 0.5263 0.1238 +60775TIP3 H192388 8.840 5.764 13.298 0.5105 0.1659 -3.4648 +60775TIP3 H292389 8.845 5.909 13.255 0.1311 1.7703 1.3735 +60776TIP3 OH292390 11.100 7.027 10.004 -0.1008 0.2827 -0.1494 +60776TIP3 H192391 11.005 7.010 10.000 -0.7145 3.1993 -0.2058 +60776TIP3 H292392 11.108 7.107 10.055 2.5124 -0.5784 0.9533 +60777TIP3 OH292393 2.775 6.594 7.461 0.6419 0.0882 0.4832 +60777TIP3 H192394 2.833 6.527 7.497 1.7912 -0.3285 -1.9730 +60777TIP3 H292395 2.719 6.546 7.400 -0.3877 0.9755 0.6966 +60778TIP3 OH292396 1.964 2.247 14.124 -0.7034 0.0917 0.9158 +60778TIP3 H192397 2.051 2.207 14.124 -0.7183 -0.1704 -1.8605 +60778TIP3 H292398 1.981 2.340 14.143 0.1737 0.0230 0.5305 +60779TIP3 OH292399 4.003 3.544 13.144 -0.4475 -0.5363 -0.3001 +60779TIP3 H192400 3.910 3.565 13.151 -0.3532 0.2577 -1.1616 +60779TIP3 H292401 4.027 3.508 13.229 -1.5530 -0.7933 -0.0882 +60780TIP3 OH292402 1.017 3.922 9.291 -0.0031 0.5520 -0.2611 +60780TIP3 H192403 1.051 4.011 9.279 0.6492 0.4422 0.6532 +60780TIP3 H292404 1.072 3.885 9.360 -0.0544 -0.6871 -0.8779 +60781TIP3 OH292405 4.367 6.475 11.978 0.4669 0.0113 0.0360 +60781TIP3 H192406 4.421 6.396 11.970 -1.9820 -2.1815 2.8569 +60781TIP3 H292407 4.384 6.507 12.066 -0.2301 1.3838 -0.3024 +60782TIP3 OH292408 7.721 5.794 13.327 -0.1188 -1.1368 0.2811 +60782TIP3 H192409 7.666 5.827 13.256 -0.0294 -1.5381 0.0203 +60782TIP3 H292410 7.804 5.773 13.285 0.2006 -0.6402 0.6521 +60783TIP3 OH292411 1.910 0.931 12.596 0.0083 -0.3649 -0.2370 +60783TIP3 H192412 1.859 0.994 12.647 0.2091 -0.3882 -0.0020 +60783TIP3 H292413 1.934 0.863 12.660 0.2771 -0.3865 -0.3596 +60784TIP3 OH292414 5.960 10.185 13.348 -0.3975 0.0927 0.3852 +60784TIP3 H192415 5.926 10.096 13.333 -0.4922 0.4405 -1.6966 +60784TIP3 H292416 5.884 10.242 13.343 -0.2385 0.3860 1.0736 +60785TIP3 OH292417 0.189 7.588 12.661 -0.7602 -0.3374 0.5278 +60785TIP3 H192418 0.167 7.628 12.745 0.1116 -0.1816 0.6979 +60785TIP3 H292419 0.269 7.538 12.679 -1.3943 -1.5151 0.1313 +60786TIP3 OH292420 11.101 6.271 11.316 -0.1086 0.2141 0.1182 +60786TIP3 H192421 11.185 6.264 11.271 0.1113 -0.2643 0.5886 +60786TIP3 H292422 11.036 6.277 11.246 0.2780 0.1120 -0.2516 +60787TIP3 OH292423 3.259 9.507 12.948 0.1927 -0.7048 0.4271 +60787TIP3 H192424 3.200 9.459 13.007 -0.8385 -2.4946 -1.9260 +60787TIP3 H292425 3.334 9.449 12.937 0.1841 -0.5844 -0.3226 +60788TIP3 OH292426 9.313 8.430 13.798 0.0836 0.4210 0.2273 +60788TIP3 H192427 9.380 8.494 13.820 0.4988 -0.3209 1.1671 +60788TIP3 H292428 9.265 8.416 13.880 0.8185 -1.4224 0.3726 +60789TIP3 OH292429 3.700 6.212 7.977 -0.6441 0.4062 -0.4481 +60789TIP3 H192430 3.751 6.191 8.056 0.1593 1.0873 -0.7736 +60789TIP3 H292431 3.617 6.247 8.011 -1.1959 -1.3128 0.0890 +60790TIP3 OH292432 8.622 10.889 11.121 0.4424 -0.7276 -0.0575 +60790TIP3 H192433 8.557 10.932 11.176 -1.3773 -1.5373 -1.4886 +60790TIP3 H292434 8.626 10.799 11.153 0.8798 -0.6767 0.0403 +60791TIP3 OH292435 7.289 7.176 9.208 0.0540 0.4830 0.2088 +60791TIP3 H192436 7.270 7.246 9.146 -0.8206 -1.2058 -1.5405 +60791TIP3 H292437 7.379 7.150 9.189 0.3271 1.0078 0.7561 +60792TIP3 OH292438 11.021 7.606 13.008 0.4424 -0.8026 -0.0775 +60792TIP3 H192439 10.968 7.682 12.984 -0.5143 -1.1476 0.8591 +60792TIP3 H292440 11.000 7.540 12.942 2.6365 0.2707 -1.9793 +60793TIP3 OH292441 9.588 7.251 8.245 0.1945 -0.1365 0.1999 +60793TIP3 H192442 9.652 7.319 8.226 0.8120 -0.9038 -0.5760 +60793TIP3 H292443 9.599 7.232 8.338 -0.0570 0.8736 0.4480 +60794TIP3 OH292444 10.088 5.544 10.482 -0.1630 -0.3630 -0.0052 +60794TIP3 H192445 10.006 5.590 10.498 1.3985 2.6182 0.0659 +60794TIP3 H292446 10.091 5.531 10.387 -0.6692 -0.4775 -0.0092 +60795TIP3 OH292447 4.545 4.685 12.146 0.3514 0.6294 -0.0889 +60795TIP3 H192448 4.537 4.691 12.241 1.2626 -0.1486 0.0485 +60795TIP3 H292449 4.522 4.594 12.125 3.5090 -0.2489 -0.1953 +60796TIP3 OH292450 9.112 7.760 10.667 -0.5423 0.2358 0.1485 +60796TIP3 H192451 9.193 7.710 10.658 -0.0881 0.4744 2.1877 +60796TIP3 H292452 9.142 7.848 10.693 -1.4237 -0.0373 2.3199 +60797TIP3 OH292453 0.635 4.988 11.741 0.1633 -0.1386 0.1428 +60797TIP3 H192454 0.634 4.905 11.787 2.4580 0.1538 0.8721 +60797TIP3 H292455 0.709 5.036 11.780 -0.2279 1.6733 -1.2030 +60798TIP3 OH292456 7.864 2.718 12.944 0.5951 0.1742 0.0042 +60798TIP3 H192457 7.902 2.786 12.889 -0.9278 0.5504 -0.6196 +60798TIP3 H292458 7.851 2.643 12.885 -2.2920 1.0173 -0.5966 +60799TIP3 OH292459 9.874 1.077 12.874 0.4065 -0.4259 -0.3929 +60799TIP3 H192460 9.861 1.003 12.935 -0.8424 0.0972 0.0239 +60799TIP3 H292461 9.788 1.090 12.835 0.7547 0.4580 -0.8824 +60800TIP3 OH292462 6.020 7.203 12.731 -0.0316 -0.0122 0.6599 +60800TIP3 H192463 5.986 7.232 12.647 -1.4019 -0.0138 1.1898 +60800TIP3 H292464 6.106 7.165 12.711 -0.6182 -0.5981 -0.8207 +60801TIP3 OH292465 3.563 7.394 12.307 -0.0622 -0.5952 -0.2964 +60801TIP3 H192466 3.513 7.315 12.286 0.1554 -0.6696 -0.5407 +60801TIP3 H292467 3.616 7.410 12.229 1.6159 -1.5254 0.6006 +60802TIP3 OH292468 11.336 5.606 10.207 -0.0406 0.5342 -0.3040 +60802TIP3 H192469 11.340 5.673 10.275 -1.2260 1.7509 -1.3780 +60802TIP3 H292470 11.264 5.633 10.150 0.5962 -0.6963 -1.7858 +60803TIP3 OH292471 3.652 4.310 11.407 -0.4354 -0.1108 0.4727 +60803TIP3 H192472 3.672 4.332 11.316 -0.5973 2.8397 1.0467 +60803TIP3 H292473 3.634 4.216 11.406 2.1153 -0.7179 -2.0665 +60804TIP3 OH292474 5.606 0.079 9.984 0.3779 -0.8858 -0.4451 +60804TIP3 H192475 5.559 0.143 10.037 -1.3288 -0.1499 -2.6822 +60804TIP3 H292476 5.655 0.131 9.920 2.7837 -1.7248 0.5966 +60805TIP3 OH292477 3.461 10.617 11.938 -0.2767 0.0893 -0.3040 +60805TIP3 H192478 3.538 10.562 11.951 0.3345 0.6551 -1.4175 +60805TIP3 H292479 3.391 10.555 11.916 -0.1011 -0.4058 0.4862 +60806TIP3 OH292480 1.613 4.014 13.483 0.2555 0.5030 0.0028 +60806TIP3 H192481 1.614 3.990 13.391 -1.0929 -0.5469 0.2297 +60806TIP3 H292482 1.522 4.003 13.510 0.7799 -0.1258 1.6791 +60807TIP3 OH292483 8.151 8.357 13.367 -0.0027 -0.0061 -0.7759 +60807TIP3 H192484 8.143 8.267 13.397 -0.3034 0.4458 0.5843 +60807TIP3 H292485 8.095 8.407 13.427 2.0897 1.4077 0.1046 +60808TIP3 OH292486 9.572 3.258 10.458 0.1662 -0.3292 -0.5250 +60808TIP3 H192487 9.667 3.245 10.458 0.4091 1.1454 1.4810 +60808TIP3 H292488 9.536 3.170 10.470 1.3887 -0.5898 1.5134 +60809TIP3 OH292489 5.027 0.947 14.231 -0.5725 0.0638 0.5931 +60809TIP3 H192490 4.995 0.982 14.148 -0.7989 -0.6444 0.3769 +60809TIP3 H292491 5.103 0.894 14.208 0.6256 1.4905 1.0724 +60810TIP3 OH292492 3.549 1.849 8.483 -0.6145 0.1685 -0.1070 +60810TIP3 H192493 3.456 1.870 8.486 -0.3810 1.2473 -0.1057 +60810TIP3 H292494 3.593 1.925 8.520 0.2820 -0.2681 -0.2296 +60811TIP3 OH292495 1.397 4.412 10.504 -0.6828 -0.0733 -0.0352 +60811TIP3 H192496 1.490 4.406 10.482 -0.2371 1.2664 1.2975 +60811TIP3 H292497 1.386 4.500 10.540 -1.7670 -1.2384 2.8311 +60812TIP3 OH292498 11.333 3.544 11.849 0.6383 -0.6136 -0.2700 +60812TIP3 H192499 11.342 3.595 11.929 -0.3736 0.1692 -0.6315 +60812TIP3 H292500 11.422 3.514 11.829 1.1751 0.6170 0.2017 +60813TIP3 OH292501 3.660 3.551 13.598 -0.2733 0.4627 0.4122 +60813TIP3 H192502 3.610 3.581 13.674 0.1219 0.4337 0.6866 +60813TIP3 H292503 3.615 3.591 13.523 -0.2315 1.0857 0.7136 +60814TIP3 OH292504 5.489 4.253 9.455 0.1841 -0.2275 -0.0674 +60814TIP3 H192505 5.521 4.194 9.388 0.9992 -0.1469 0.2422 +60814TIP3 H292506 5.416 4.206 9.496 0.1894 -0.5975 -0.4859 +60815TIP3 OH292507 6.710 11.506 11.394 0.2691 0.1848 -0.2873 +60815TIP3 H192508 6.781 11.524 11.455 -0.2689 -1.0930 0.7595 +60815TIP3 H292509 6.662 11.432 11.433 -0.4822 -0.2470 -1.9266 +60816TIP3 OH292510 5.619 2.812 9.220 0.1254 -0.6372 0.3862 +60816TIP3 H192511 5.559 2.848 9.285 0.1682 -0.7758 0.5019 +60816TIP3 H292512 5.706 2.842 9.249 0.0222 0.3807 -0.3146 +60817TIP3 OH292513 8.856 3.899 9.610 -0.4220 -0.0316 0.8943 +60817TIP3 H192514 8.866 3.842 9.534 -0.1917 -1.1941 1.7674 +60817TIP3 H292515 8.761 3.909 9.621 -0.4758 1.3284 -0.3612 +60818TIP3 OH292516 2.070 6.499 13.783 0.0489 0.1103 0.3377 +60818TIP3 H192517 2.100 6.474 13.870 -0.6896 1.0967 0.8890 +60818TIP3 H292518 2.031 6.586 13.794 2.0601 1.3473 -1.4064 +60819TIP3 OH292519 8.588 1.938 12.342 -0.1892 0.0097 -0.0811 +60819TIP3 H192520 8.530 1.995 12.291 -0.5655 -0.0835 0.2383 +60819TIP3 H292521 8.665 1.927 12.286 -0.6392 -0.1772 -0.6740 +60820TIP3 OH292522 7.185 1.478 14.718 0.0619 -0.0508 0.1195 +60820TIP3 H192523 7.278 1.468 14.736 0.3770 1.4724 -0.5370 +60820TIP3 H292524 7.171 1.430 14.636 0.0449 -1.0615 0.6883 +60821TIP3 OH292525 10.139 3.958 15.171 0.5806 -0.2214 -0.3338 +60821TIP3 H192526 10.085 3.950 15.250 0.3114 -0.4362 -0.5359 +60821TIP3 H292527 10.142 3.870 15.135 -0.5335 0.1422 -1.3669 +60822TIP3 OH292528 5.161 4.352 11.841 -0.2046 -0.2184 0.0832 +60822TIP3 H192529 5.081 4.302 11.856 0.0153 -0.4826 0.4133 +60822TIP3 H292530 5.177 4.344 11.747 -2.2508 2.4511 -0.6044 +60823TIP3 OH292531 2.329 1.040 11.307 1.1674 -0.4043 -0.2023 +60823TIP3 H192532 2.365 1.129 11.305 0.6086 -0.1325 0.9218 +60823TIP3 H292533 2.343 1.010 11.397 -1.0939 -0.3973 0.2181 +60824TIP3 OH292534 0.678 6.878 9.951 -0.3418 0.2886 -0.3737 +60824TIP3 H192535 0.706 6.792 9.922 -0.7237 0.0361 -0.0015 +60824TIP3 H292536 0.746 6.938 9.920 0.9781 -0.3798 1.0739 +60825TIP3 OH292537 10.113 5.755 9.727 0.2737 0.0566 -0.3674 +60825TIP3 H192538 10.132 5.663 9.710 -1.7511 -0.3096 -0.9370 +60825TIP3 H292539 10.060 5.755 9.807 -1.7673 0.4069 -1.6248 +60826TIP3 OH292540 8.425 1.946 12.752 -0.0202 -0.1731 -0.2977 +60826TIP3 H192541 8.506 1.968 12.799 -0.6459 2.4116 -0.2616 +60826TIP3 H292542 8.378 1.887 12.811 0.8198 0.1504 0.7288 +60827TIP3 OH292543 9.854 2.722 13.935 0.4617 0.9743 -0.2077 +60827TIP3 H192544 9.931 2.696 13.985 1.0611 0.6528 -1.2501 +60827TIP3 H292545 9.868 2.815 13.916 1.1221 0.6871 -1.2466 +60828TIP3 OH292546 1.646 7.584 7.882 -0.0382 0.5366 0.0747 +60828TIP3 H192547 1.599 7.506 7.855 2.4737 -1.2872 0.6382 +60828TIP3 H292548 1.678 7.622 7.800 -0.3785 0.3908 -0.1293 +60829TIP3 OH292549 1.762 11.075 11.333 -0.4135 -0.1034 -0.4747 +60829TIP3 H192550 1.677 11.030 11.328 -0.5415 0.1601 -0.6737 +60829TIP3 H292551 1.740 11.168 11.327 -0.0712 -0.0522 -0.9539 +60830TIP3 OH292552 0.422 5.659 9.128 -0.0814 -0.1045 -0.4165 +60830TIP3 H192553 0.478 5.635 9.202 -1.5562 -0.6434 0.5619 +60830TIP3 H292554 0.423 5.581 9.072 0.7412 0.1689 -0.7976 +60831TIP3 OH292555 8.355 2.170 11.936 -0.6803 0.0441 0.3303 +60831TIP3 H192556 8.405 2.248 11.956 0.9904 -1.2512 1.4763 +60831TIP3 H292557 8.418 2.109 11.898 -1.6061 -1.2597 0.7914 +60832TIP3 OH292558 10.796 6.881 12.902 -0.0611 0.2549 0.3919 +60832TIP3 H192559 10.883 6.854 12.931 0.0116 0.4255 0.3307 +60832TIP3 H292560 10.759 6.802 12.863 0.6721 0.5777 -1.0324 +60833TIP3 OH292561 1.403 8.032 8.428 0.8718 0.1350 -0.0959 +60833TIP3 H192562 1.483 8.083 8.430 1.1053 0.0213 -2.8513 +60833TIP3 H292563 1.432 7.941 8.438 0.9088 0.2085 0.4851 +60834TIP3 OH292564 7.726 6.346 13.097 0.2535 0.3212 -0.0308 +60834TIP3 H192565 7.789 6.369 13.029 -1.0061 1.7928 -0.7536 +60834TIP3 H292566 7.641 6.374 13.062 -0.7240 -0.9589 1.2080 +60835TIP3 OH292567 1.533 10.131 8.302 0.0908 -0.5600 -0.6746 +60835TIP3 H192568 1.523 10.156 8.210 1.0531 -0.8186 -0.8530 +60835TIP3 H292569 1.550 10.213 8.348 -4.1920 0.2446 -0.0644 +60836TIP3 OH292570 5.823 5.367 12.934 -0.3420 -0.1120 0.1302 +60836TIP3 H192571 5.810 5.278 12.967 2.4405 -1.2795 -1.5894 +60836TIP3 H292572 5.786 5.365 12.846 0.7135 0.0804 -0.3247 +60837TIP3 OH292573 8.224 3.594 13.692 0.0261 0.5455 -0.3622 +60837TIP3 H192574 8.183 3.530 13.750 0.0720 -0.6423 -1.5805 +60837TIP3 H292575 8.291 3.636 13.746 -0.4744 0.0564 0.6642 +60838TIP3 OH292576 11.393 6.845 14.913 0.1167 0.0276 0.2357 +60838TIP3 H192577 11.298 6.857 14.924 -0.2017 -0.7814 -1.3394 +60838TIP3 H292578 11.411 6.759 14.950 0.0150 -0.3280 -0.5265 +60839TIP3 OH292579 6.551 3.733 14.717 0.0879 -0.7033 -0.3025 +60839TIP3 H192580 6.508 3.664 14.666 -0.2087 0.1066 -1.1739 +60839TIP3 H292581 6.496 3.742 14.795 -0.6457 -0.5355 -0.8243 +60840TIP3 OH292582 2.089 7.975 11.291 -0.6646 0.4791 0.0915 +60840TIP3 H192583 2.057 7.900 11.242 -2.1489 0.7693 0.5695 +60840TIP3 H292584 2.089 8.047 11.227 -1.2791 0.5509 0.1731 +60841TIP3 OH292585 2.062 7.016 11.909 0.3067 -0.0109 -0.0012 +60841TIP3 H192586 2.087 7.076 11.980 1.5586 0.6854 -1.0000 +60841TIP3 H292587 2.119 7.039 11.836 -0.5513 -1.1107 -1.0679 +60842TIP3 OH292588 6.700 5.061 10.959 0.2860 0.3096 -0.0759 +60842TIP3 H192589 6.741 5.137 10.918 1.1161 0.3120 0.7269 +60842TIP3 H292590 6.744 4.986 10.920 -0.9288 0.1961 -1.2904 +60843TIP3 OH292591 5.917 11.611 14.138 0.4476 0.5898 -0.4879 +60843TIP3 H192592 5.926 11.532 14.192 0.8145 0.9881 0.0397 +60843TIP3 H292593 5.974 11.593 14.062 0.6447 0.4069 -0.3004 +60844TIP3 OH292594 9.882 8.032 14.873 -0.5022 -0.3341 -0.1983 +60844TIP3 H192595 9.967 8.056 14.910 0.7605 -2.6316 -1.3729 +60844TIP3 H292596 9.825 8.021 14.949 0.4547 0.4773 0.6754 +60845TIP3 OH292597 6.059 2.667 8.881 -0.1563 0.5102 -0.1761 +60845TIP3 H192598 6.103 2.629 8.805 -2.2450 2.1053 -2.3418 +60845TIP3 H292599 5.967 2.645 8.869 -0.3995 -0.7820 2.9857 +60846TIP3 OH292600 2.141 10.163 11.384 -0.2150 -0.5633 -0.0102 +60846TIP3 H192601 2.205 10.185 11.451 -0.4315 1.4425 -0.3800 +60846TIP3 H292602 2.059 10.201 11.415 -0.3622 0.2416 -1.2844 +60847TIP3 OH292603 5.209 5.374 13.582 0.5781 0.4865 0.0030 +60847TIP3 H192604 5.151 5.329 13.521 -1.2261 0.3863 1.6729 +60847TIP3 H292605 5.178 5.465 13.582 0.7482 0.5470 0.5456 +60848TIP3 OH292606 6.327 5.241 14.723 0.1330 0.4463 -0.0314 +60848TIP3 H192607 6.259 5.308 14.730 0.1166 0.4710 -0.3863 +60848TIP3 H292608 6.301 5.188 14.647 0.2444 0.1507 0.1343 +60849TIP3 OH292609 1.292 8.451 9.056 -0.2511 0.3085 -0.1590 +60849TIP3 H192610 1.244 8.417 8.980 -0.7578 1.1180 -0.2128 +60849TIP3 H292611 1.382 8.421 9.042 -1.0186 -2.8846 0.9154 +60850TIP3 OH292612 10.139 3.368 13.829 -0.3421 0.1557 -0.5758 +60850TIP3 H192613 10.077 3.422 13.878 1.1021 0.9308 0.5179 +60850TIP3 H292614 10.167 3.423 13.756 -0.9448 -0.2043 -1.0859 +60851TIP3 OH292615 9.772 4.750 14.437 0.6300 0.2837 0.4601 +60851TIP3 H192616 9.842 4.754 14.373 2.0226 -0.6134 1.8455 +60851TIP3 H292617 9.801 4.808 14.508 -1.3434 2.0553 -0.0938 +60852TIP3 OH292618 4.179 9.357 9.967 0.6438 0.5449 -0.1052 +60852TIP3 H192619 4.174 9.298 9.892 0.0375 -0.5795 0.7926 +60852TIP3 H292620 4.096 9.404 9.966 0.2723 -0.0858 0.3384 +60853TIP3 OH292621 11.189 5.618 13.578 0.0292 -0.2143 -0.1729 +60853TIP3 H192622 11.260 5.676 13.607 -0.0754 0.5999 -1.4655 +60853TIP3 H292623 11.149 5.664 13.505 -2.0865 -0.4882 0.7379 +60854TIP3 OH292624 11.202 11.406 12.349 -0.5364 -0.1610 -0.4152 +60854TIP3 H192625 11.265 11.475 12.327 -0.0419 -0.5267 -0.1584 +60854TIP3 H292626 11.239 11.363 12.426 -1.4651 0.0935 0.1960 +60855TIP3 OH292627 5.743 6.329 12.386 -0.5969 0.1599 -0.4843 +60855TIP3 H192628 5.772 6.337 12.295 -1.1521 0.1028 -0.6695 +60855TIP3 H292629 5.675 6.395 12.395 -1.7908 -1.0140 -0.6294 +60856TIP3 OH292630 10.948 7.808 9.322 0.2150 0.0149 -0.0627 +60856TIP3 H192631 10.987 7.856 9.395 0.0526 0.5374 -0.3180 +60856TIP3 H292632 11.005 7.732 9.310 0.2415 -0.0716 0.6062 +60857TIP3 OH292633 7.632 11.411 9.499 0.7930 -0.3649 0.5384 +60857TIP3 H192634 7.674 11.427 9.414 -0.3317 -0.3693 -0.0344 +60857TIP3 H292635 7.649 11.491 9.549 1.0092 -0.1455 0.1219 +60858TIP3 OH292636 1.447 4.432 9.463 -0.1650 -0.0367 0.3840 +60858TIP3 H192637 1.489 4.512 9.430 -0.0662 -0.7053 -1.1662 +60858TIP3 H292638 1.460 4.367 9.394 -0.3980 -1.3628 1.5405 +60859TIP3 OH292639 0.759 3.961 12.834 0.3575 0.3541 0.1619 +60859TIP3 H192640 0.782 4.035 12.777 -1.9447 0.1654 -1.1388 +60859TIP3 H292641 0.835 3.903 12.829 2.1732 2.5068 1.1303 +60860TIP3 OH292642 3.411 6.783 8.687 -0.1237 -0.0374 0.5876 +60860TIP3 H192643 3.421 6.694 8.722 -0.8063 -0.0673 0.7112 +60860TIP3 H292644 3.398 6.838 8.765 -2.8103 -0.2556 0.3707 +60861TIP3 OH292645 2.051 9.998 10.563 -0.3165 0.0584 0.5193 +60861TIP3 H192646 2.069 9.960 10.477 0.9138 1.5760 0.0610 +60861TIP3 H292647 2.034 9.922 10.619 -2.9127 -0.9079 -1.3874 +60862TIP3 OH292648 11.122 9.369 10.897 0.6693 0.0753 -0.1183 +60862TIP3 H192649 11.156 9.455 10.871 -0.9401 0.9627 0.5202 +60862TIP3 H292650 11.027 9.379 10.889 0.4303 -1.4347 0.6641 +60863TIP3 OH292651 7.109 5.383 8.060 -0.2870 -0.2083 0.0384 +60863TIP3 H192652 7.113 5.478 8.066 1.6365 -0.1768 -0.9885 +60863TIP3 H292653 7.126 5.352 8.149 0.1377 0.4024 0.1738 +60864TIP3 OH292654 9.708 9.837 14.439 -0.2624 0.0597 0.2437 +60864TIP3 H192655 9.705 9.930 14.462 -2.1623 0.3675 -0.9824 +60864TIP3 H292656 9.699 9.791 14.523 -2.2197 1.0668 0.6538 +60865TIP3 OH292657 1.196 8.065 14.130 0.2862 -0.1094 -0.6456 +60865TIP3 H192658 1.102 8.070 14.151 -0.2795 -1.7327 -2.5812 +60865TIP3 H292659 1.202 8.097 14.040 1.9136 1.7301 0.0468 +60866TIP3 OH292660 10.809 10.367 10.465 0.0072 0.1124 0.8153 +60866TIP3 H192661 10.887 10.397 10.418 -0.6374 0.9633 0.2591 +60866TIP3 H292662 10.843 10.307 10.531 1.1194 0.3602 0.4948 +60867TIP3 OH292663 0.977 9.651 13.439 0.9452 0.4890 -0.1011 +60867TIP3 H192664 0.977 9.739 13.477 1.4588 0.7280 -0.6214 +60867TIP3 H292665 0.897 9.610 13.471 1.6318 0.4691 1.6753 +60868TIP3 OH292666 0.926 4.579 10.218 -0.3139 0.2073 0.2724 +60868TIP3 H192667 0.986 4.568 10.291 0.4343 -0.5259 -0.4330 +60868TIP3 H292668 0.881 4.494 10.211 0.1134 0.0403 -0.5397 +60869TIP3 OH292669 11.061 6.209 12.873 -0.0924 -0.4009 0.6416 +60869TIP3 H192670 11.104 6.123 12.869 0.4996 -0.0552 -0.9485 +60869TIP3 H292671 11.108 6.256 12.942 0.4875 -0.8748 0.5750 +60870TIP3 OH292672 2.893 2.330 12.213 0.1068 -0.6000 0.2933 +60870TIP3 H192673 2.959 2.345 12.146 -0.4791 -1.4000 -0.4895 +60870TIP3 H292674 2.937 2.275 12.278 0.2982 -0.9221 -0.1017 +60871TIP3 OH292675 4.322 11.454 8.085 0.1343 -0.2296 -0.1223 +60871TIP3 H192676 4.332 11.454 7.990 0.6257 1.2694 -0.1034 +60871TIP3 H292677 4.232 11.426 8.100 -0.0959 -0.0237 -1.0663 +60872TIP3 OH292678 6.248 7.736 11.946 -0.2947 0.2863 -0.3578 +60872TIP3 H192679 6.282 7.761 11.860 1.2217 1.0952 0.4509 +60872TIP3 H292680 6.317 7.761 12.008 -0.7307 -1.5813 0.9715 +60873TIP3 OH292681 2.742 10.830 14.038 -0.0371 -0.0422 -0.2420 +60873TIP3 H192682 2.817 10.891 14.034 0.5295 -0.7433 -3.1687 +60873TIP3 H292683 2.755 10.781 14.119 2.2909 0.3619 -0.2970 +60874TIP3 OH292684 10.844 2.875 10.782 0.7521 -0.6371 0.0102 +60874TIP3 H192685 10.863 2.966 10.756 0.2802 -0.4867 0.1967 +60874TIP3 H292686 10.831 2.830 10.698 -0.6792 -0.1687 -0.0420 +60875TIP3 OH292687 3.303 10.099 7.696 -0.1077 0.3684 0.5673 +60875TIP3 H192688 3.306 10.180 7.646 -1.1786 -0.3964 -0.8291 +60875TIP3 H292689 3.385 10.054 7.675 -1.2894 -0.7522 -2.0552 +60876TIP3 OH292690 11.523 0.897 12.738 -0.6568 0.0810 0.1646 +60876TIP3 H192691 11.575 0.941 12.671 -0.4011 -0.6634 -0.1383 +60876TIP3 H292692 11.527 0.804 12.714 -0.7361 -0.1727 1.0992 +60877TIP3 OH292693 0.543 11.552 12.222 0.4342 -0.0353 0.9016 +60877TIP3 H192694 0.472 11.574 12.283 0.7852 1.0979 0.9333 +60877TIP3 H292695 0.611 11.514 12.277 0.2767 -0.1305 1.0332 +60878TIP3 OH292696 6.372 11.340 11.732 0.0001 -0.2252 0.3688 +60878TIP3 H192697 6.342 11.381 11.651 -0.7059 1.5152 1.4758 +60878TIP3 H292698 6.318 11.261 11.740 -0.0440 -0.3231 -0.7405 +60879TIP3 OH292699 9.977 2.548 12.958 0.2619 0.1604 0.2221 +60879TIP3 H192700 10.034 2.534 13.034 0.0612 0.0358 0.3495 +60879TIP3 H292701 10.033 2.593 12.894 0.0443 1.5864 0.9853 +60880TIP3 OH292702 6.534 11.108 9.893 -0.5140 0.3196 -0.0332 +60880TIP3 H192703 6.500 11.025 9.861 1.3004 0.2487 -1.9990 +60880TIP3 H292704 6.516 11.170 9.823 1.2458 0.7819 -0.1196 +60881TIP3 OH292705 8.946 2.398 10.746 -0.5914 0.3275 -0.2914 +60881TIP3 H192706 8.988 2.342 10.811 -2.7381 -0.8843 0.1673 +60881TIP3 H292707 8.990 2.482 10.754 1.3863 -0.7268 0.4135 +60882TIP3 OH292708 6.675 2.405 11.866 -0.4987 -0.1215 0.1839 +60882TIP3 H192709 6.630 2.320 11.862 0.9950 -1.0332 1.5543 +60882TIP3 H292710 6.755 2.387 11.915 -0.3159 2.1907 0.8178 +60883TIP3 OH292711 5.799 6.714 8.379 0.2305 0.1535 -0.4430 +60883TIP3 H192712 5.845 6.798 8.376 1.1871 -0.2981 0.8359 +60883TIP3 H292713 5.708 6.736 8.361 0.8231 1.1204 -2.6263 +60884TIP3 OH292714 10.200 7.179 9.547 0.0826 0.4092 0.1575 +60884TIP3 H192715 10.261 7.253 9.538 -0.2238 0.6806 0.2701 +60884TIP3 H292716 10.252 7.102 9.527 0.3076 0.6909 -0.3740 +60885TIP3 OH292717 5.732 2.783 10.172 -0.2777 -0.5017 -0.5896 +60885TIP3 H192718 5.650 2.823 10.202 0.8779 0.7741 1.0469 +60885TIP3 H292719 5.799 2.850 10.189 1.6327 -2.7691 1.5126 +60886TIP3 OH292720 4.914 5.938 10.930 -0.2511 0.0314 0.6048 +60886TIP3 H192721 4.877 5.854 10.902 1.3488 -0.2271 -0.9042 +60886TIP3 H292722 4.971 5.914 11.004 0.7058 -0.3474 -0.2319 +60887TIP3 OH292723 1.790 0.541 8.863 0.3515 -0.0154 0.2795 +60887TIP3 H192724 1.825 0.538 8.951 1.2653 0.7655 -0.0330 +60887TIP3 H292725 1.698 0.568 8.874 0.9130 1.7550 0.9103 +60888TIP3 OH292726 8.964 1.139 11.696 -0.2175 0.5668 -0.4366 +60888TIP3 H192727 9.025 1.203 11.659 0.7196 1.3428 2.1539 +60888TIP3 H292728 8.985 1.057 11.652 1.3004 1.2632 -1.0928 +60889TIP3 OH292729 1.959 3.934 12.734 -0.3517 -0.3844 -0.2317 +60889TIP3 H192730 1.920 4.019 12.718 1.5653 0.7825 0.8793 +60889TIP3 H292731 1.957 3.924 12.829 2.1772 -0.1144 -0.0794 +60890TIP3 OH292732 7.102 4.313 9.328 -0.3834 0.0755 0.0034 +60890TIP3 H192733 7.030 4.343 9.273 1.8806 1.8334 -2.2777 +60890TIP3 H292734 7.133 4.232 9.286 0.2860 0.5130 -0.3807 +60891TIP3 OH292735 8.151 6.234 11.724 0.0309 -0.2323 0.0907 +60891TIP3 H192736 8.240 6.202 11.736 0.4453 1.5351 2.6447 +60891TIP3 H292737 8.096 6.155 11.722 1.4640 -1.2721 0.5699 +60892TIP3 OH292738 2.872 9.479 9.240 0.1132 -0.4140 -0.2117 +60892TIP3 H192739 2.847 9.447 9.327 -0.4975 0.4189 -0.0679 +60892TIP3 H292740 2.801 9.450 9.183 0.7252 -1.3297 -0.5249 +60893TIP3 OH292741 7.810 2.287 8.563 0.1501 0.0731 -0.6491 +60893TIP3 H192742 7.755 2.361 8.537 -0.5632 -0.7660 -1.5794 +60893TIP3 H292743 7.894 2.304 8.522 0.2969 0.8385 -0.0660 +60894TIP3 OH292744 10.644 4.831 14.334 -0.2603 -0.0330 0.3229 +60894TIP3 H192745 10.717 4.864 14.386 0.4715 -1.1401 0.0134 +60894TIP3 H292746 10.652 4.736 14.337 -2.7967 -0.3105 1.8665 +60895TIP3 OH292747 1.173 11.376 14.009 0.2359 0.6721 -0.2881 +60895TIP3 H192748 1.188 11.293 13.964 1.1230 1.1311 -0.8773 +60895TIP3 H292749 1.134 11.352 14.092 -1.2694 -0.2168 -1.2071 +60896TIP3 OH292750 5.890 1.114 12.944 -0.3095 -0.1609 -0.2319 +60896TIP3 H192751 5.895 1.161 12.861 1.9020 -0.1949 -0.1667 +60896TIP3 H292752 5.897 1.022 12.920 1.1177 -0.1320 0.0285 +60897TIP3 OH292753 3.806 9.920 11.166 0.1385 -0.0674 0.5758 +60897TIP3 H192754 3.797 9.867 11.087 1.1475 -1.1564 1.1517 +60897TIP3 H292755 3.872 9.874 11.218 1.8983 2.3124 0.6559 +60898TIP3 OH292756 10.031 1.262 7.248 -0.3350 0.1030 -0.2729 +60898TIP3 H192757 9.937 1.283 7.256 -1.1654 -2.4868 -1.9033 +60898TIP3 H292758 10.043 1.185 7.304 0.3372 -0.6952 -1.4713 +60899TIP3 OH292759 0.745 2.456 15.258 -0.1084 -0.8190 -0.1705 +60899TIP3 H192760 0.789 2.371 15.252 -1.1614 -1.4989 1.1971 +60899TIP3 H292761 0.815 2.520 15.242 1.3142 -1.8628 1.4898 +60900TIP3 OH292762 1.672 1.979 12.036 -0.1261 0.0464 -0.6552 +60900TIP3 H192763 1.740 1.912 12.027 2.2502 2.2647 -0.3610 +60900TIP3 H292764 1.607 1.940 12.095 1.9985 -1.3616 0.8867 +60901TIP3 OH292765 11.404 10.607 13.995 -0.2154 0.1186 -0.2452 +60901TIP3 H192766 11.492 10.643 13.980 -0.0917 0.7579 1.6705 +60901TIP3 H292767 11.403 10.585 14.088 -1.8734 -0.5367 -0.3814 +60902TIP3 OH292768 1.255 4.973 11.531 0.1139 -0.1407 0.2372 +60902TIP3 H192769 1.198 4.992 11.605 1.4312 -1.4521 1.6395 +60902TIP3 H292770 1.330 5.032 11.542 -0.6775 1.2734 -1.3639 +60903TIP3 OH292771 9.659 3.929 11.705 -0.7523 0.0852 0.6413 +60903TIP3 H192772 9.679 3.835 11.709 0.4226 0.3117 0.4858 +60903TIP3 H292773 9.664 3.951 11.612 -0.2460 0.4550 0.7512 +60904TIP3 OH292774 5.917 8.477 8.695 -0.0129 0.5427 -0.4779 +60904TIP3 H192775 5.989 8.446 8.640 -1.1969 -1.8341 -0.7926 +60904TIP3 H292776 5.951 8.471 8.784 -0.0935 -1.5690 -0.5440 +60905TIP3 OH292777 4.294 11.307 13.514 0.2102 -0.2899 0.3893 +60905TIP3 H192778 4.288 11.320 13.609 0.2711 -1.1253 0.5180 +60905TIP3 H292779 4.325 11.217 13.504 -0.7147 -0.5402 -0.4371 +60906TIP3 OH292780 10.925 2.424 13.141 -0.2844 0.1739 -0.0336 +60906TIP3 H192781 10.836 2.392 13.128 -0.7680 0.8373 1.4717 +60906TIP3 H292782 10.920 2.518 13.123 0.2955 0.0868 -0.7044 +60907TIP3 OH292783 0.554 2.485 12.722 0.1561 0.1391 -0.3008 +60907TIP3 H192784 0.502 2.532 12.656 -2.0648 0.3545 1.4835 +60907TIP3 H292785 0.499 2.411 12.748 2.2175 -1.6228 -0.6935 +60908TIP3 OH292786 3.616 5.227 12.076 0.5362 0.0050 0.5536 +60908TIP3 H192787 3.690 5.192 12.126 -0.3395 -1.3866 0.9260 +60908TIP3 H292788 3.570 5.284 12.138 0.7418 0.1149 0.6079 +60909TIP3 OH292789 11.002 1.259 14.301 -0.2170 0.0662 -0.3593 +60909TIP3 H192790 11.024 1.220 14.216 1.0071 -2.4535 0.9934 +60909TIP3 H292791 10.906 1.258 14.303 -0.2976 0.9031 -1.9806 +60910TIP3 OH292792 2.371 2.339 14.573 0.0303 0.3800 -0.6209 +60910TIP3 H192793 2.391 2.253 14.534 -1.7246 0.6121 -2.1657 +60910TIP3 H292794 2.394 2.329 14.665 -1.9325 -2.4521 -0.3060 +60911TIP3 OH292795 0.433 7.444 12.786 -0.3375 0.5190 0.0148 +60911TIP3 H192796 0.507 7.383 12.778 0.4744 1.4420 0.3354 +60911TIP3 H292797 0.469 7.519 12.833 -1.6525 0.7132 0.7464 +60912TIP3 OH292798 1.640 6.450 14.866 0.9983 -0.2335 -0.0694 +60912TIP3 H192799 1.650 6.411 14.953 0.1236 -1.3119 -0.4330 +60912TIP3 H292800 1.545 6.463 14.857 1.1748 0.8985 -0.4300 +60913TIP3 OH292801 5.342 3.970 8.522 -0.2390 0.0669 0.1550 +60913TIP3 H192802 5.415 3.991 8.582 -0.0379 1.2359 -0.4628 +60913TIP3 H292803 5.311 4.055 8.493 -0.9966 -0.4703 -0.6312 +60914TIP3 OH292804 4.983 10.265 12.362 -0.1943 -0.1191 -0.0962 +60914TIP3 H192805 4.945 10.209 12.294 0.0681 -1.3523 0.7409 +60914TIP3 H292806 4.975 10.354 12.327 -0.2447 -0.7026 -1.6417 +60915TIP3 OH292807 6.945 11.410 12.649 0.2094 -0.0735 -0.0357 +60915TIP3 H192808 6.919 11.487 12.598 0.0276 1.4189 2.1757 +60915TIP3 H292809 7.032 11.432 12.683 0.2541 -0.9536 0.4483 +60916TIP3 OH292810 8.654 6.715 13.635 0.1699 0.0116 -0.3530 +60916TIP3 H192811 8.700 6.756 13.562 -1.0392 0.0686 -1.1061 +60916TIP3 H292812 8.710 6.732 13.711 1.9474 -0.8828 -1.3948 +60917TIP3 OH292813 0.352 0.730 13.129 0.5915 -0.4819 -0.5743 +60917TIP3 H192814 0.365 0.666 13.199 0.6299 0.4293 0.2804 +60917TIP3 H292815 0.402 0.807 13.158 -1.4512 0.8227 -0.3340 +60918TIP3 OH292816 11.515 6.397 8.859 -0.0270 -0.2638 0.3059 +60918TIP3 H192817 11.437 6.426 8.813 1.6140 -0.1066 -2.5731 +60918TIP3 H292818 11.482 6.365 8.944 -3.3426 -1.3484 -1.2200 +60919TIP3 OH292819 4.519 7.028 12.530 -0.4846 0.1957 0.5559 +60919TIP3 H192820 4.539 6.941 12.496 -1.5338 0.7046 -1.5297 +60919TIP3 H292821 4.463 7.012 12.606 0.6597 -0.9595 1.1794 +60920TIP3 OH292822 7.555 5.155 11.116 0.5994 -0.5387 0.0346 +60920TIP3 H192823 7.599 5.168 11.200 -1.1374 -1.3713 1.1282 +60920TIP3 H292824 7.521 5.242 11.094 0.8674 -0.3592 0.3194 +60921TIP3 OH292825 2.298 10.955 10.760 -0.5360 -0.5143 -0.3602 +60921TIP3 H192826 2.342 10.934 10.842 0.4467 -1.9429 -1.2075 +60921TIP3 H292827 2.235 10.885 10.748 -1.2086 0.0953 -0.4759 +60922TIP3 OH292828 8.037 3.432 8.315 0.2051 0.4208 0.0170 +60922TIP3 H192829 8.031 3.389 8.230 -0.6624 -0.0163 0.2818 +60922TIP3 H292830 7.971 3.501 8.311 1.8832 2.0554 -0.5635 +60923TIP3 OH292831 9.058 4.529 10.790 -0.1243 -0.0483 -0.1012 +60923TIP3 H192832 9.073 4.512 10.883 -2.0989 -0.1137 0.2366 +60923TIP3 H292833 9.138 4.498 10.747 -0.4658 -3.1586 1.2293 +60924TIP3 OH292834 5.592 6.595 13.559 0.0646 -0.2228 0.1885 +60924TIP3 H192835 5.665 6.534 13.547 0.4495 0.2066 0.3164 +60924TIP3 H292836 5.629 6.681 13.539 -0.3070 0.0409 0.6178 +60925TIP3 OH292837 8.659 5.891 15.322 0.6877 -0.2412 0.3395 +60925TIP3 H192838 8.632 5.956 15.386 -3.0278 1.2972 -2.4071 +60925TIP3 H292839 8.712 5.941 15.259 0.4264 -0.5979 -0.1685 +60926TIP3 OH292840 7.023 6.690 14.936 0.0800 -0.8142 0.4108 +60926TIP3 H192841 7.098 6.644 14.899 1.1849 0.0662 1.4571 +60926TIP3 H292842 7.005 6.644 15.018 0.6267 0.0369 1.0254 +60927TIP3 OH292843 5.277 4.046 14.900 0.5455 -0.0016 0.2777 +60927TIP3 H192844 5.298 3.976 14.962 0.0911 0.6707 1.2161 +60927TIP3 H292845 5.358 4.098 14.895 0.5125 0.0743 0.4998 +60928TIP3 OH292846 11.267 3.712 9.828 0.1119 0.0175 -0.6296 +60928TIP3 H192847 11.323 3.717 9.751 0.2991 -0.8793 -0.5636 +60928TIP3 H292848 11.311 3.767 9.894 -0.1194 0.8940 -1.1869 +60929TIP3 OH292849 10.006 2.515 9.369 0.2331 -0.8571 -0.3886 +60929TIP3 H192850 10.086 2.528 9.319 0.4932 0.6402 0.3507 +60929TIP3 H292851 9.951 2.460 9.313 1.1194 -0.5289 -1.6216 +60930TIP3 OH292852 9.920 0.778 9.994 -0.2093 0.7360 -0.2500 +60930TIP3 H192853 9.856 0.725 10.041 -1.1437 1.2259 -0.9322 +60930TIP3 H292854 9.978 0.812 10.062 -0.2967 -0.2180 0.3080 +60931TIP3 OH292855 7.054 6.442 14.761 0.7059 -0.6636 -0.6440 +60931TIP3 H192856 7.131 6.461 14.814 0.1981 -1.8126 0.5877 +60931TIP3 H292857 7.080 6.463 14.671 2.3127 -0.6598 -0.2082 +60932TIP3 OH292858 0.016 6.321 14.135 -0.1578 0.4017 -0.5741 +60932TIP3 H192859 -0.003 6.305 14.227 -0.9041 -0.4641 -0.8568 +60932TIP3 H292860 -0.005 6.238 14.091 2.3075 0.0482 -1.2530 +60933TIP3 OH292861 1.864 4.137 10.523 0.1808 0.4655 -0.2719 +60933TIP3 H192862 1.810 4.059 10.533 0.3924 0.4996 1.6953 +60933TIP3 H292863 1.801 4.208 10.506 -0.0650 -0.0212 -1.4344 +60934TIP3 OH292864 2.601 5.019 12.449 0.4394 0.3535 -0.1406 +60934TIP3 H192865 2.674 5.064 12.406 -0.1196 -0.5313 -2.1878 +60934TIP3 H292866 2.604 4.930 12.413 -0.2947 -0.3750 1.4836 +60935TIP3 OH292867 4.329 3.634 14.218 1.0772 0.0433 0.1657 +60935TIP3 H192868 4.348 3.726 14.206 0.3835 0.2708 0.7211 +60935TIP3 H292869 4.306 3.602 14.131 1.0129 0.4683 0.0264 +60936TIP3 OH292870 9.703 10.174 12.456 0.0855 -0.5698 -0.8680 +60936TIP3 H192871 9.716 10.155 12.549 -1.9167 0.6021 -0.2985 +60936TIP3 H292872 9.698 10.087 12.414 2.4356 -1.1105 -0.1665 +60937TIP3 OH292873 4.220 2.992 13.664 -0.2603 -0.0997 -0.1900 +60937TIP3 H192874 4.130 2.959 13.661 -0.2819 -0.1837 0.8546 +60937TIP3 H292875 4.253 2.964 13.749 0.9799 -0.5945 -0.8106 +60938TIP3 OH292876 2.335 6.133 11.575 0.1821 0.1239 0.5112 +60938TIP3 H192877 2.335 6.198 11.645 0.6167 -1.1369 1.7065 +60938TIP3 H292878 2.426 6.131 11.544 -0.1654 1.2735 -0.7065 +60939TIP3 OH292879 0.982 8.121 10.726 0.6208 1.0800 -0.4897 +60939TIP3 H192880 0.925 8.160 10.793 1.8261 2.8297 -0.4184 +60939TIP3 H292881 1.069 8.157 10.744 1.3337 0.1873 -1.9308 +60940TIP3 OH292882 8.810 10.659 10.825 -0.2132 0.5866 0.1449 +60940TIP3 H192883 8.887 10.629 10.776 0.4795 0.4728 1.2648 +60940TIP3 H292884 8.847 10.703 10.901 -1.2740 0.7093 0.5972 +60941TIP3 OH292885 8.151 0.725 12.412 -0.5937 0.0692 -0.4097 +60941TIP3 H192886 8.111 0.661 12.471 0.7316 -0.4623 -0.0626 +60941TIP3 H292887 8.180 0.796 12.469 -1.5878 0.7718 -0.7345 +60942TIP3 OH292888 5.763 10.594 14.562 -0.1836 0.1488 0.3743 +60942TIP3 H192889 5.762 10.654 14.636 0.5776 1.1967 -0.4307 +60942TIP3 H292890 5.678 10.607 14.519 -0.3682 0.0118 0.7006 +60943TIP3 OH292891 3.317 9.893 14.140 -0.1500 0.6168 -0.4966 +60943TIP3 H192892 3.225 9.881 14.161 -0.4087 -0.4025 -2.0626 +60943TIP3 H292893 3.364 9.854 14.214 -0.9933 -0.3281 -0.4440 +60944TIP3 OH292894 3.200 7.888 9.782 0.1881 0.9165 0.0571 +60944TIP3 H192895 3.153 7.947 9.724 -0.2540 2.8654 2.2357 +60944TIP3 H292896 3.160 7.903 9.868 -0.8429 -3.5361 0.6077 +60945TIP3 OH292897 4.268 0.150 13.299 0.2206 0.0937 -0.8696 +60945TIP3 H192898 4.315 0.099 13.365 -0.3823 0.9421 0.2363 +60945TIP3 H292899 4.333 0.169 13.232 1.2985 0.7221 0.3357 +60946TIP3 OH292900 1.492 7.921 9.639 0.3603 -0.2366 0.2193 +60946TIP3 H192901 1.466 8.004 9.600 0.5287 0.6504 1.8622 +60946TIP3 H292902 1.546 7.878 9.573 0.1629 0.8987 -0.7017 +60947TIP3 OH292903 10.231 8.709 12.230 -0.2627 0.2724 -0.0193 +60947TIP3 H192904 10.301 8.709 12.295 -0.9947 2.4657 0.8502 +60947TIP3 H292905 10.275 8.718 12.146 0.6203 -1.3238 0.2235 +60948TIP3 OH292906 1.904 6.638 14.120 -0.4930 -0.3366 -0.0079 +60948TIP3 H192907 1.867 6.553 14.144 1.7558 -1.6824 -1.0080 +60948TIP3 H292908 1.908 6.637 14.024 -0.0090 0.7055 -0.0123 +60949TIP3 OH292909 9.045 2.749 14.021 0.3129 -0.0730 0.3648 +60949TIP3 H192910 9.005 2.721 13.939 0.0372 0.2126 0.4015 +60949TIP3 H292911 9.070 2.667 14.064 -0.8048 -0.2936 0.6340 +60950TIP3 OH292912 11.452 4.886 12.909 -0.1852 -0.0663 -0.1309 +60950TIP3 H192913 11.381 4.841 12.954 0.7491 -1.0733 0.3709 +60950TIP3 H292914 11.504 4.816 12.870 0.1478 0.6908 -1.1073 +60951TIP3 OH292915 4.022 10.781 10.861 0.4270 0.1546 -0.1631 +60951TIP3 H192916 4.103 10.822 10.833 0.3794 0.7431 0.5460 +60951TIP3 H292917 3.967 10.780 10.783 1.0765 -0.1703 -0.6241 +60952TIP3 OH292918 1.343 5.498 14.439 -0.2584 0.1807 -0.3763 +60952TIP3 H192919 1.392 5.447 14.504 0.4911 0.8614 -0.3947 +60952TIP3 H292920 1.370 5.588 14.454 -1.8546 0.6387 -0.1123 +60953TIP3 OH292921 10.544 3.881 13.644 -0.7542 0.1868 -0.5474 +60953TIP3 H192922 10.607 3.819 13.682 -0.7420 0.9058 0.6401 +60953TIP3 H292923 10.460 3.833 13.646 -0.5511 -0.1772 -0.6173 +60954TIP3 OH292924 1.281 2.628 14.941 -0.3120 0.2634 -0.8186 +60954TIP3 H192925 1.262 2.718 14.913 -0.5927 -0.1820 -2.1116 +60954TIP3 H292926 1.282 2.577 14.860 -0.4959 -0.9689 -0.0696 +60955TIP3 OH292927 4.125 2.994 8.219 0.1651 -0.0739 -0.1992 +60955TIP3 H192928 4.072 3.070 8.196 0.9548 0.2497 -1.0502 +60955TIP3 H292929 4.069 2.940 8.274 -0.3750 1.1698 0.4914 +60956TIP3 OH292930 6.338 10.867 9.237 -0.0276 -0.2811 -0.3299 +60956TIP3 H192931 6.359 10.920 9.314 -2.2738 -1.3036 1.1084 +60956TIP3 H292932 6.284 10.924 9.183 -1.4154 -0.6002 0.6333 +60957TIP3 OH292933 1.544 5.863 12.461 -0.1061 -0.2451 0.0990 +60957TIP3 H192934 1.607 5.930 12.486 0.2590 -0.4872 -0.1626 +60957TIP3 H292935 1.470 5.911 12.424 -0.9832 0.1849 2.2777 +60958TIP3 OH292936 3.595 7.037 8.767 0.1779 -0.1826 0.4133 +60958TIP3 H192937 3.654 7.110 8.789 -0.2183 0.8415 -1.6072 +60958TIP3 H292938 3.519 7.051 8.822 0.5797 0.2748 0.8705 +60959TIP3 OH292939 9.350 2.887 13.816 0.2604 0.1068 -0.1349 +60959TIP3 H192940 9.379 2.797 13.802 1.1224 -0.2554 3.2470 +60959TIP3 H292941 9.255 2.882 13.812 0.2486 -1.1935 0.9716 +60960TIP3 OH292942 6.933 5.528 14.966 -0.1764 0.1125 -0.1276 +60960TIP3 H192943 6.994 5.576 15.021 -2.4182 1.0881 1.6498 +60960TIP3 H292944 6.876 5.482 15.027 -1.3367 -0.6403 -1.7030 +60961TIP3 OH292945 5.824 3.760 15.008 -0.1820 0.2438 0.1229 +60961TIP3 H192946 5.851 3.796 15.093 -1.9325 2.2891 -0.1165 +60961TIP3 H292947 5.834 3.833 14.947 -0.7473 -0.6479 -1.0676 +60962TIP3 OH292948 4.426 2.452 13.364 0.4014 0.1973 -0.0002 +60962TIP3 H192949 4.473 2.426 13.285 -0.4376 -0.1231 -0.4079 +60962TIP3 H292950 4.384 2.535 13.342 -2.4377 -1.3777 -1.0386 +60963TIP3 OH292951 2.500 7.505 8.974 0.2496 -0.2572 -0.0652 +60963TIP3 H192952 2.433 7.541 8.915 0.8461 0.3258 -0.3923 +60963TIP3 H292953 2.507 7.413 8.949 -0.6018 -0.3865 0.1360 +60964TIP3 OH292954 7.214 9.835 8.448 0.4308 -0.3876 -0.2546 +60964TIP3 H192955 7.182 9.746 8.464 -1.7204 -0.0476 -2.0993 +60964TIP3 H292956 7.187 9.884 8.526 -0.1881 -0.9529 -0.0996 +60965TIP3 OH292957 2.241 3.343 8.614 0.2759 -0.4867 -0.1277 +60965TIP3 H192958 2.282 3.408 8.672 0.7552 -0.9079 0.0151 +60965TIP3 H292959 2.228 3.266 8.669 1.2636 -1.0918 -0.7029 +60966TIP3 OH292960 4.101 8.417 9.967 0.9294 0.5844 0.1333 +60966TIP3 H192961 4.173 8.354 9.970 0.1546 -0.3031 0.3561 +60966TIP3 H292962 4.085 8.430 9.873 1.2334 0.6226 0.0844 +60967TIP3 OH292963 4.445 4.639 8.310 -0.3503 0.0621 0.4764 +60967TIP3 H192964 4.478 4.722 8.343 0.6403 -0.4779 0.8907 +60967TIP3 H292965 4.352 4.656 8.291 -0.4227 0.9803 1.5169 +60968TIP3 OH292966 4.182 4.843 14.909 0.2132 0.0033 -0.9716 +60968TIP3 H192967 4.211 4.897 14.983 -0.1278 -0.7359 -0.2881 +60968TIP3 H292968 4.146 4.906 14.847 -0.2167 0.5762 -0.1676 +60969TIP3 OH292969 9.435 9.448 14.079 -0.1756 -0.0886 -0.2617 +60969TIP3 H192970 9.424 9.355 14.099 -1.1536 0.2253 0.7791 +60969TIP3 H292971 9.407 9.456 13.988 2.9719 -1.3078 -1.4711 +60970TIP3 OH292972 6.248 6.535 11.193 -0.1024 -0.1793 -0.4024 +60970TIP3 H192973 6.179 6.601 11.205 0.3255 0.7208 -2.4951 +60970TIP3 H292974 6.329 6.581 11.215 0.1210 -0.2673 -1.0296 +60971TIP3 OH292975 0.749 6.842 10.255 0.1100 0.3948 -0.0667 +60971TIP3 H192976 0.744 6.838 10.350 0.5030 -0.0307 -0.0604 +60971TIP3 H292977 0.661 6.821 10.225 -0.2811 1.5323 0.2196 +60972TIP3 OH292978 1.049 1.241 13.594 0.0663 0.8732 0.4343 +60972TIP3 H192979 1.121 1.177 13.594 -1.6851 -1.1894 0.6433 +60972TIP3 H292980 1.021 1.245 13.503 -1.0589 -0.1730 0.7051 +60973TIP3 OH292981 11.452 9.510 11.154 -0.0924 0.1236 -0.7033 +60973TIP3 H192982 11.369 9.471 11.179 0.6939 -0.2551 1.5861 +60973TIP3 H292983 11.508 9.500 11.232 1.4563 2.1128 -1.4540 +60974TIP3 OH292984 6.620 4.791 13.043 -0.0338 -0.1133 0.4722 +60974TIP3 H192985 6.524 4.797 13.046 -0.1898 -1.4584 -0.5823 +60974TIP3 H292986 6.650 4.874 13.080 -1.5589 -0.4627 2.7318 +60975TIP3 OH292987 5.389 0.031 14.049 -0.2601 -0.0133 -0.1003 +60975TIP3 H192988 5.482 0.020 14.068 -0.5136 -2.8066 -0.0459 +60975TIP3 H292989 5.354 0.078 14.124 1.2117 1.8184 -0.5071 +60976TIP3 OH292990 4.488 9.505 13.342 -0.0987 -0.1230 -0.4717 +60976TIP3 H192991 4.549 9.482 13.271 -1.4470 -1.0757 -1.3563 +60976TIP3 H292992 4.401 9.496 13.303 -0.8443 0.5139 0.9794 +60977TIP3 OH292993 10.962 7.466 12.084 -0.4929 -0.3130 0.3730 +60977TIP3 H192994 10.925 7.480 12.171 1.9346 -0.9799 1.6221 +60977TIP3 H292995 10.927 7.381 12.057 -0.6430 -0.5004 1.1098 +60978TIP3 OH292996 5.230 2.045 10.065 0.1827 -0.3261 -0.3985 +60978TIP3 H192997 5.155 2.094 10.029 -0.4057 -1.6877 -1.0684 +60978TIP3 H292998 5.306 2.094 10.035 -0.3956 2.0752 1.6861 +60979TIP3 OH292999 10.605 8.866 8.924 0.4363 0.6350 -0.3937 +60979TIP3 H193000 10.649 8.916 8.856 0.2940 0.2095 -0.8003 +60979TIP3 H293001 10.670 8.859 8.994 1.0035 0.0683 -0.9656 +60980TIP3 OH293002 11.528 0.771 13.862 -0.2912 -0.3100 0.7308 +60980TIP3 H193003 11.493 0.826 13.792 -0.2772 -1.2067 0.0015 +60980TIP3 H293004 11.605 0.730 13.824 -0.3697 -0.9201 1.2215 +60981TIP3 OH293005 3.267 0.079 8.284 -0.4962 0.1213 0.3313 +60981TIP3 H193006 3.222 0.137 8.223 0.3709 0.3846 -0.0658 +60981TIP3 H293007 3.199 0.019 8.315 -1.1170 0.5207 -0.2495 +60982TIP3 OH293008 10.513 8.080 8.111 0.3125 -0.1574 -0.0250 +60982TIP3 H193009 10.453 8.081 8.037 -0.2845 2.1718 0.3877 +60982TIP3 H293010 10.597 8.053 8.074 -0.4581 -1.1906 -1.0791 +60983TIP3 OH293011 9.934 6.469 14.578 0.0283 0.2562 -0.3939 +60983TIP3 H193012 9.857 6.469 14.520 0.1541 0.0535 -0.5620 +60983TIP3 H293013 9.898 6.447 14.664 -0.3033 1.4748 -0.1950 +60984TIP3 OH293014 9.487 7.697 8.303 -0.6954 -0.0826 -0.8462 +60984TIP3 H193015 9.494 7.645 8.223 0.2852 1.1100 -1.5686 +60984TIP3 H293016 9.404 7.745 8.294 -0.8746 -0.3919 -0.8594 +60985TIP3 OH293017 3.386 6.671 13.120 0.0923 0.5299 -0.7802 +60985TIP3 H193018 3.355 6.757 13.148 2.1948 1.0918 0.0253 +60985TIP3 H293019 3.372 6.614 13.195 1.6475 0.9763 -0.1164 +60986TIP3 OH293020 11.434 1.427 8.890 0.0905 -0.1568 -0.2580 +60986TIP3 H193021 11.349 1.386 8.871 -0.1378 0.6182 -0.9949 +60986TIP3 H293022 11.496 1.354 8.894 -0.8000 -0.8844 1.6024 +60987TIP3 OH293023 4.027 7.040 8.818 0.3770 -0.7417 -0.0028 +60987TIP3 H193024 4.066 6.982 8.884 2.3032 1.1212 0.6268 +60987TIP3 H293025 4.033 7.127 8.858 -0.9562 0.1002 -1.5540 +60988TIP3 OH293026 0.424 11.501 9.058 0.2584 0.0182 0.4058 +60988TIP3 H193027 0.353 11.513 9.121 -0.2313 -0.5037 -0.0346 +60988TIP3 H293028 0.444 11.590 9.029 0.4859 0.2634 1.2839 +60989TIP3 OH293029 4.065 11.165 13.999 0.0351 0.3377 -0.0177 +60989TIP3 H193030 4.160 11.160 13.994 0.5020 3.7484 2.2094 +60989TIP3 H293031 4.040 11.089 14.052 1.7507 0.4596 1.0489 +60990TIP3 OH293032 3.296 2.157 10.266 -0.4705 0.7080 -0.4356 +60990TIP3 H193033 3.368 2.220 10.271 0.4283 -0.1301 -1.9767 +60990TIP3 H293034 3.227 2.196 10.319 0.0701 2.9736 -1.2552 +60991TIP3 OH293035 5.679 0.880 11.030 -0.2242 -1.0743 -0.0367 +60991TIP3 H193036 5.732 0.840 10.961 -0.0383 -1.0182 0.0734 +60991TIP3 H293037 5.598 0.905 10.986 -0.4727 -1.8591 -0.0440 +60992TIP3 OH293038 1.673 4.876 8.205 -0.0571 0.0414 0.1554 +60992TIP3 H193039 1.660 4.969 8.222 -0.1322 0.1793 -0.6101 +60992TIP3 H293040 1.706 4.840 8.287 -0.3967 0.6710 0.5649 +60993TIP3 OH293041 4.923 0.239 8.933 1.0144 0.2689 0.8983 +60993TIP3 H193042 4.862 0.278 8.995 -0.2453 -1.8208 1.0715 +60993TIP3 H293043 4.956 0.161 8.978 1.7673 -0.0921 -0.2300 +60994TIP3 OH293044 9.710 3.373 12.781 0.0329 0.5338 -0.2514 +60994TIP3 H193045 9.624 3.396 12.817 0.4453 0.8193 0.5537 +60994TIP3 H293046 9.773 3.405 12.846 0.7080 -0.7752 -0.2479 +60995TIP3 OH293047 0.110 2.041 14.565 -0.5724 -0.1456 0.4594 +60995TIP3 H193048 0.169 2.109 14.535 1.5073 -1.8846 0.4013 +60995TIP3 H293049 0.111 2.050 14.661 0.4475 -0.6612 0.5078 +60996TIP3 OH293050 4.109 11.509 9.141 -0.0512 -0.7987 -0.1225 +60996TIP3 H193051 4.026 11.530 9.099 0.1497 -1.9268 -1.1380 +60996TIP3 H293052 4.153 11.450 9.080 2.6931 1.8064 -0.8666 +60997TIP3 OH293053 6.223 3.712 10.438 0.4243 -0.6287 -0.2248 +60997TIP3 H193054 6.180 3.667 10.365 -0.0242 -0.3528 -0.1398 +60997TIP3 H293055 6.287 3.769 10.396 -0.6416 0.4124 -0.5033 +60998TIP3 OH293056 5.486 8.207 12.447 0.1165 -0.3460 -0.3110 +60998TIP3 H193057 5.490 8.303 12.442 0.9923 -0.3626 -0.0713 +60998TIP3 H293058 5.472 8.189 12.539 -0.7377 -0.4388 -0.4529 +60999TIP3 OH293059 3.555 9.414 14.198 0.4887 -0.0121 0.0554 +60999TIP3 H193060 3.470 9.447 14.227 1.3320 2.6357 -0.2314 +60999TIP3 H293061 3.555 9.322 14.224 -1.9682 0.2132 1.1310 +61000TIP3 OH293062 6.746 2.688 10.676 -0.4072 0.2259 0.5887 +61000TIP3 H193063 6.734 2.758 10.740 0.1557 0.0392 0.9051 +61000TIP3 H293064 6.819 2.717 10.621 -0.3469 0.0160 0.5539 +61001TIP3 OH293065 1.523 5.618 9.990 -0.2241 0.4357 -0.3079 +61001TIP3 H193066 1.439 5.595 9.950 -1.6031 2.1635 1.3495 +61001TIP3 H293067 1.535 5.710 9.967 0.1356 0.7902 1.1897 +61002TIP3 OH293068 3.074 3.926 15.320 -0.2406 0.4025 0.4370 +61002TIP3 H193069 3.003 3.938 15.257 2.2459 -0.2586 -2.7745 +61002TIP3 H293070 3.083 3.831 15.328 1.3610 0.4152 -0.6891 +61003TIP3 OH293071 2.547 3.709 8.282 -0.3720 0.1771 -0.2579 +61003TIP3 H193072 2.464 3.752 8.262 -0.7395 -0.1069 0.6099 +61003TIP3 H293073 2.574 3.748 8.366 0.4926 0.4401 -0.6461 +61004TIP3 OH293074 5.137 4.883 14.874 0.4761 -0.3312 0.0458 +61004TIP3 H193075 5.079 4.942 14.826 -1.0819 -1.2556 0.7245 +61004TIP3 H293076 5.221 4.929 14.877 -0.6416 1.8001 0.4911 +61005TIP3 OH293077 4.561 3.972 11.945 -0.1412 0.1260 0.2310 +61005TIP3 H193078 4.590 3.915 11.874 -1.6352 -0.7475 0.2759 +61005TIP3 H293079 4.547 4.057 11.903 -2.2840 -0.6902 -0.8903 +61006TIP3 OH293080 9.712 10.213 13.606 -0.3885 0.0407 -0.6594 +61006TIP3 H193081 9.736 10.161 13.529 -2.6645 -2.0197 -0.1178 +61006TIP3 H293082 9.719 10.151 13.679 -1.6277 0.9494 0.2660 +61007TIP3 OH293083 10.458 9.962 14.004 -0.0822 0.1551 0.8519 +61007TIP3 H193084 10.540 9.937 14.045 -0.1169 -0.2426 0.6799 +61007TIP3 H293085 10.477 10.045 13.959 0.3091 -0.0998 0.5440 +61008TIP3 OH293086 11.447 10.954 13.020 -0.1026 -0.4147 0.2778 +61008TIP3 H193087 11.472 10.984 13.108 -2.9727 -0.9594 1.3852 +61008TIP3 H293088 11.407 11.031 12.980 0.4467 -0.4063 -0.2734 +61009TIP3 OH293089 3.449 2.307 10.750 -0.3364 -0.1455 -0.3598 +61009TIP3 H193090 3.493 2.348 10.676 0.3662 1.3548 0.8357 +61009TIP3 H293091 3.357 2.330 10.739 -0.3549 -0.5961 -1.1715 +61010TIP3 OH293092 6.355 1.342 11.741 0.2516 -0.6341 -0.0194 +61010TIP3 H193093 6.284 1.395 11.703 0.6527 -0.6299 -0.7957 +61010TIP3 H293094 6.371 1.274 11.676 0.7824 -0.7879 0.2686 +61011TIP3 OH293095 8.908 6.927 10.912 0.6851 -0.5816 -0.3773 +61011TIP3 H193096 8.850 6.868 10.863 -2.5788 1.5344 0.6533 +61011TIP3 H293097 8.878 6.920 11.002 -0.0022 2.6825 -0.2333 +61012TIP3 OH293098 6.642 10.433 7.603 -0.5831 0.4744 0.3197 +61012TIP3 H193099 6.737 10.435 7.603 -0.5562 -0.3883 0.1796 +61012TIP3 H293100 6.617 10.439 7.695 -0.3643 0.0350 0.4117 +61013TIP3 OH293101 7.894 4.151 10.561 -0.8674 0.1891 -0.0164 +61013TIP3 H193102 7.800 4.168 10.551 -0.7878 0.9707 0.4735 +61013TIP3 H293103 7.912 4.171 10.653 -0.7238 -2.5629 0.6610 +61014TIP3 OH293104 3.857 3.675 10.788 -0.0620 -1.1377 0.5892 +61014TIP3 H193105 3.767 3.696 10.813 -0.3313 -2.3326 0.6788 +61014TIP3 H293106 3.862 3.700 10.696 -0.2266 -0.2940 0.8018 +61015TIP3 OH293107 5.416 6.262 10.330 0.1106 0.1712 -0.4742 +61015TIP3 H193108 5.354 6.335 10.319 -0.4999 -0.3746 -0.7473 +61015TIP3 H293109 5.473 6.290 10.401 -1.5052 -0.0111 0.9661 +61016TIP3 OH293110 8.730 1.971 7.911 -0.4816 -0.1361 0.0050 +61016TIP3 H193111 8.724 1.990 7.818 -1.5854 -0.0747 0.0735 +61016TIP3 H293112 8.660 2.023 7.951 1.6223 1.9749 1.2380 +61017TIP3 OH293113 0.875 3.354 12.340 0.0811 0.6249 -0.0269 +61017TIP3 H193114 0.810 3.286 12.357 0.7910 -0.1229 -0.2143 +61017TIP3 H293115 0.882 3.402 12.422 -0.2006 0.2656 0.2074 +61018TIP3 OH293116 0.246 0.477 7.742 0.2279 0.3432 -0.1480 +61018TIP3 H193117 0.320 0.537 7.734 1.3652 -0.7751 1.4382 +61018TIP3 H293118 0.275 0.398 7.695 -0.8859 0.6488 -1.4256 +61019TIP3 OH293119 9.762 7.202 9.220 0.5686 -0.2700 -0.2559 +61019TIP3 H193120 9.810 7.174 9.298 2.0085 -1.8615 -1.6284 +61019TIP3 H293121 9.671 7.208 9.249 0.7833 -2.5147 1.1717 +61020TIP3 OH293122 7.792 4.252 9.876 0.2476 0.3010 -0.9015 +61020TIP3 H193123 7.698 4.258 9.896 -0.0484 2.9956 -2.5304 +61020TIP3 H293124 7.807 4.158 9.863 -1.8565 -0.3749 0.8050 +61021TIP3 OH293125 0.319 0.416 13.867 -0.3768 -0.1929 -0.2070 +61021TIP3 H193126 0.279 0.448 13.786 -0.5302 -0.3538 -0.1932 +61021TIP3 H293127 0.299 0.322 13.869 -1.9818 0.1369 0.9521 +61022TIP3 OH293128 3.028 5.822 13.661 -0.4150 0.1605 0.3765 +61022TIP3 H193129 2.949 5.864 13.626 0.3430 0.3695 -1.1387 +61022TIP3 H293130 3.083 5.894 13.691 -1.5607 -0.0405 3.3176 +61023TIP3 OH293131 3.239 4.441 13.575 -0.0799 -0.1059 -0.0459 +61023TIP3 H193132 3.186 4.496 13.517 0.5611 1.8936 1.1658 +61023TIP3 H293133 3.232 4.353 13.538 0.5667 1.1060 -3.3222 +61024TIP3 OH293134 1.357 5.005 10.624 0.1135 -0.1767 0.0050 +61024TIP3 H193135 1.364 5.036 10.715 1.2962 -0.5319 0.0472 +61024TIP3 H293136 1.390 5.078 10.572 -0.1867 -0.1290 -0.1224 +61025TIP3 OH293137 3.764 0.783 11.957 0.2544 0.8648 -0.3797 +61025TIP3 H193138 3.751 0.693 11.987 1.0302 0.6278 -0.7517 +61025TIP3 H293139 3.826 0.821 12.019 -0.3423 1.2591 -0.0150 +61026TIP3 OH293140 0.552 2.938 9.091 -0.8210 0.0573 -0.7622 +61026TIP3 H193141 0.471 2.986 9.076 -2.8446 -2.3888 1.3770 +61026TIP3 H293142 0.545 2.905 9.180 1.5498 -2.0277 -1.2256 +61027TIP3 OH293143 8.887 8.748 13.660 0.1102 0.5264 0.3072 +61027TIP3 H193144 8.944 8.674 13.641 0.0703 0.4736 0.3894 +61027TIP3 H293145 8.912 8.776 13.748 0.6564 1.1013 -0.0191 +61028TIP3 OH293146 6.627 3.314 14.555 0.2988 0.6491 -0.6393 +61028TIP3 H193147 6.565 3.288 14.624 -0.6524 0.5489 -1.5041 +61028TIP3 H293148 6.634 3.409 14.565 -0.6992 0.7789 -1.0914 +61029TIP3 OH293149 2.187 6.985 14.911 0.0208 -1.1124 0.0394 +61029TIP3 H193150 2.193 6.963 15.004 1.5129 0.2795 0.3164 +61029TIP3 H293151 2.258 7.047 14.896 -1.7047 0.6540 -1.4617 +61030TIP3 OH293152 1.403 7.660 8.035 -0.3082 -0.5644 0.2731 +61030TIP3 H193153 1.349 7.682 7.958 -1.3555 -0.7275 0.9357 +61030TIP3 H293154 1.489 7.696 8.015 -0.6320 -0.3787 -0.8695 +61031TIP3 OH293155 5.700 3.877 9.952 0.5442 0.0445 -0.5948 +61031TIP3 H193156 5.620 3.889 10.003 0.1585 -0.4319 -1.0856 +61031TIP3 H293157 5.670 3.851 9.865 1.2233 0.0833 -0.8473 +61032TIP3 OH293158 6.613 5.355 13.452 -0.1645 -0.1599 0.3016 +61032TIP3 H193159 6.570 5.368 13.537 -0.6952 1.3136 -0.1453 +61032TIP3 H293160 6.540 5.344 13.391 0.1708 -0.0609 -0.1178 +61033TIP3 OH293161 0.440 7.766 14.329 -0.1679 0.2655 -0.1317 +61033TIP3 H193162 0.412 7.675 14.339 2.6053 -0.6848 -0.0509 +61033TIP3 H293163 0.401 7.812 14.403 -0.2028 -1.2496 0.8326 +61034TIP3 OH293164 6.828 5.705 12.762 0.3565 -0.1411 0.2052 +61034TIP3 H193165 6.822 5.653 12.842 -1.2290 -0.6367 -0.2066 +61034TIP3 H293166 6.755 5.766 12.768 -0.1243 -0.5644 -1.1192 +61035TIP3 OH293167 2.444 4.427 13.514 -0.2055 0.8676 0.0975 +61035TIP3 H193168 2.441 4.409 13.420 2.3703 1.0778 -0.0747 +61035TIP3 H293169 2.492 4.353 13.551 0.2100 1.5941 1.0306 +61036TIP3 OH293170 5.530 1.438 14.194 -0.2611 -0.7338 0.1386 +61036TIP3 H193171 5.595 1.501 14.225 -0.4566 -0.1760 -0.5415 +61036TIP3 H293172 5.534 1.366 14.256 0.8129 -0.5835 0.2621 +61037TIP3 OH293173 10.538 10.055 8.474 -0.1852 -0.4656 0.2472 +61037TIP3 H193174 10.458 10.002 8.472 0.8126 -2.0266 0.3335 +61037TIP3 H293175 10.535 10.106 8.393 -0.7710 -1.2498 -0.2386 +61038TIP3 OH293176 2.743 9.899 12.442 0.2258 0.2082 1.0140 +61038TIP3 H193177 2.694 9.895 12.524 -1.4209 -1.3502 0.0288 +61038TIP3 H293178 2.789 9.815 12.437 -0.6652 -0.2380 -0.1953 +61039TIP3 OH293179 5.087 3.402 10.340 0.2278 -0.0334 0.2131 +61039TIP3 H193180 5.015 3.368 10.288 -1.7452 1.0936 2.0543 +61039TIP3 H293181 5.145 3.326 10.352 -1.1831 -1.2629 -0.4244 +61040TIP3 OH293182 9.935 3.902 13.491 -0.3286 0.5860 0.0016 +61040TIP3 H193183 9.858 3.959 13.483 -0.9020 -0.2120 -0.1884 +61040TIP3 H293184 9.920 3.853 13.572 -0.5948 -0.4257 -0.6543 +61041TIP3 OH293185 2.861 3.172 14.531 -0.2440 -0.7355 -0.4428 +61041TIP3 H193186 2.813 3.251 14.554 -0.0229 -0.7826 0.1884 +61041TIP3 H293187 2.802 3.123 14.474 0.3422 0.8017 -2.4886 +61042TIP3 OH293188 7.835 11.224 10.107 -0.1681 0.3171 0.3710 +61042TIP3 H193189 7.770 11.276 10.060 0.3214 0.4206 -0.2044 +61042TIP3 H293190 7.852 11.273 10.187 1.8171 2.1889 -1.0795 +61043TIP3 OH293191 11.240 7.304 11.659 -0.9225 -0.2028 0.2751 +61043TIP3 H193192 11.206 7.348 11.736 -0.2312 -0.5366 0.7777 +61043TIP3 H293193 11.301 7.367 11.620 -0.6310 -0.3586 0.4775 +61044TIP3 OH293194 2.447 6.108 10.739 0.1189 -0.3337 0.1612 +61044TIP3 H193195 2.514 6.117 10.672 -0.1708 -1.3038 -0.2834 +61044TIP3 H293196 2.497 6.104 10.821 0.4754 0.8009 0.0174 +61045TIP3 OH293197 8.861 0.477 8.532 -0.1732 0.5028 -0.0472 +61045TIP3 H193198 8.769 0.452 8.542 -0.2830 1.5537 2.1745 +61045TIP3 H293199 8.905 0.440 8.609 1.0311 1.0284 -0.4499 +61046TIP3 OH293200 3.158 5.888 14.440 -0.2592 0.2171 -0.1308 +61046TIP3 H193201 3.075 5.911 14.482 -0.9273 -0.3262 -1.1323 +61046TIP3 H293202 3.133 5.854 14.354 1.0490 0.7662 -0.7468 +61047TIP3 OH293203 1.514 2.576 13.605 -0.1187 0.0158 0.1727 +61047TIP3 H193204 1.531 2.671 13.601 -0.2644 0.0573 0.5125 +61047TIP3 H293205 1.547 2.543 13.522 0.7558 0.2394 0.4194 +61048TIP3 OH293206 3.267 4.247 13.286 0.5130 -0.6373 -0.3796 +61048TIP3 H193207 3.288 4.165 13.241 -1.3562 -0.7336 -1.1644 +61048TIP3 H293208 3.295 4.233 13.376 -1.4291 -2.8974 -0.0285 +61049TIP3 OH293209 3.310 3.779 13.271 0.4714 -0.0092 -0.2784 +61049TIP3 H193210 3.317 3.787 13.366 2.6595 0.8654 -0.4649 +61049TIP3 H293211 3.268 3.694 13.258 -0.4667 0.1258 1.4521 +61050TIP3 OH293212 6.874 0.282 13.726 -0.7392 0.6263 0.1281 +61050TIP3 H193213 6.813 0.216 13.757 -0.9181 0.2718 -0.9384 +61050TIP3 H293214 6.950 0.232 13.696 -0.4093 0.9858 0.3481 +61051TIP3 OH293215 8.103 8.133 8.347 0.3662 -0.7449 -0.1263 +61051TIP3 H193216 8.130 8.222 8.371 0.8476 -0.9533 0.0986 +61051TIP3 H293217 8.037 8.110 8.413 -1.3807 0.2607 -1.4304 +61052TIP3 OH293218 6.069 2.417 12.606 -0.0159 0.0523 0.0975 +61052TIP3 H193219 6.067 2.335 12.557 -2.1233 -0.5512 1.0743 +61052TIP3 H293220 5.995 2.467 12.572 -1.2341 -0.1860 2.2628 +61053TIP3 OH293221 2.292 4.829 13.866 0.1296 0.0217 0.3478 +61053TIP3 H193222 2.252 4.754 13.823 -0.4143 -0.2337 1.2789 +61053TIP3 H293223 2.336 4.876 13.795 2.1514 -2.1949 -0.0111 +61054TIP3 OH293224 8.079 0.093 13.317 -0.3769 0.5369 -0.1363 +61054TIP3 H193225 8.080 0.124 13.227 -0.4318 -0.4332 -0.4885 +61054TIP3 H293226 8.154 0.136 13.358 -0.2710 0.8815 -0.6816 +61055TIP3 OH293227 5.045 7.696 11.345 -0.1470 -0.1878 -0.2581 +61055TIP3 H193228 4.967 7.686 11.400 -0.4897 1.2812 -0.4351 +61055TIP3 H293229 5.060 7.790 11.340 0.4077 -0.3172 -1.9464 +61056TIP3 OH293230 7.337 8.341 14.552 -0.1471 -0.1063 -0.0630 +61056TIP3 H193231 7.396 8.315 14.481 0.0244 -0.9250 0.3624 +61056TIP3 H293232 7.274 8.400 14.510 1.3637 1.3422 -0.3785 +61057TIP3 OH293233 7.205 1.248 8.229 0.0926 0.0825 -0.0943 +61057TIP3 H193234 7.280 1.282 8.179 0.1279 0.8390 0.4492 +61057TIP3 H293235 7.222 1.275 8.319 0.6137 -2.2525 0.5813 +61058TIP3 OH293236 4.480 7.247 15.905 -0.2927 0.2249 -0.2168 +61058TIP3 H193237 4.522 7.162 15.912 -0.6395 0.0478 -0.2949 +61058TIP3 H293238 4.387 7.228 15.906 -0.4012 0.7052 1.2688 +61059TIP3 OH293239 0.472 8.128 14.275 -0.1324 -0.3522 0.0894 +61059TIP3 H193240 0.387 8.122 14.232 -0.0188 4.5984 -1.4488 +61059TIP3 H293241 0.451 8.155 14.365 -0.1853 -0.8044 0.2152 +61060TIP3 OH293242 3.859 3.852 13.415 0.1136 -0.1567 -0.5657 +61060TIP3 H193243 3.809 3.931 13.395 -0.1077 -0.2535 -0.4027 +61060TIP3 H293244 3.950 3.877 13.402 0.2660 0.9360 2.0159 +61061TIP3 OH293245 6.566 10.413 9.490 -0.0095 -0.1104 -0.1170 +61061TIP3 H193246 6.638 10.466 9.523 -0.9421 2.1736 -1.5288 +61061TIP3 H293247 6.488 10.453 9.529 -0.7052 -0.8200 -0.7608 +61062TIP3 OH293248 0.104 8.443 10.440 0.0785 -0.0591 0.2697 +61062TIP3 H193249 0.064 8.529 10.426 -1.3338 -0.8595 -0.8472 +61062TIP3 H293250 0.154 8.427 10.360 1.2881 0.1863 0.9502 +61063TIP3 OH293251 11.503 1.306 9.791 0.3799 0.0827 -0.1006 +61063TIP3 H193252 11.501 1.353 9.875 -1.4256 -1.4008 0.7609 +61063TIP3 H293253 11.578 1.247 9.798 -0.7147 -1.2335 1.2379 +61064TIP3 OH293254 4.518 5.638 12.913 0.2485 0.9491 0.1821 +61064TIP3 H193255 4.553 5.726 12.901 -0.4835 1.1460 -0.5811 +61064TIP3 H293256 4.429 5.642 12.878 0.5347 -0.3423 -0.7789 +61065TIP3 OH293257 7.595 5.992 12.653 -0.3690 0.0137 0.0771 +61065TIP3 H193258 7.519 5.965 12.704 0.8307 -2.4115 0.7667 +61065TIP3 H293259 7.655 6.030 12.717 0.1071 -0.6784 0.0586 +61066TIP3 OH293260 9.057 11.510 12.713 -0.4638 -0.2425 -0.3245 +61066TIP3 H193261 9.035 11.576 12.780 0.4015 -0.4348 0.1665 +61066TIP3 H293262 8.984 11.513 12.651 0.4335 2.5817 -1.4007 +61067TIP3 OH293263 0.355 7.401 12.356 -0.8097 -0.8155 -0.3384 +61067TIP3 H193264 0.400 7.482 12.382 1.2699 -1.9658 -0.1425 +61067TIP3 H293265 0.324 7.418 12.267 1.1933 -0.3859 -1.0011 +61068TIP3 OH293266 2.305 7.890 12.711 -0.4770 -0.1639 -0.5464 +61068TIP3 H193267 2.323 7.971 12.663 -0.2747 -0.4563 -0.9569 +61068TIP3 H293268 2.217 7.904 12.747 -0.6991 -0.0197 -1.1424 +61069TIP3 OH293269 1.873 8.401 10.061 0.6643 -0.3954 -0.1154 +61069TIP3 H193270 1.857 8.315 10.024 -1.9543 1.1599 -3.0753 +61069TIP3 H293271 1.964 8.421 10.039 0.4720 -1.3316 -1.8664 +61070TIP3 OH293272 0.818 1.650 11.736 -0.5395 -0.7542 0.1573 +61070TIP3 H193273 0.785 1.582 11.795 -1.7242 -0.5737 -0.2664 +61070TIP3 H293274 0.746 1.713 11.728 0.3989 0.3566 0.2277 +61071TIP3 OH293275 2.108 4.377 9.075 0.0062 0.2817 -0.4832 +61071TIP3 H193276 2.178 4.319 9.046 -0.9613 -0.5832 -1.1756 +61071TIP3 H293277 2.076 4.338 9.156 -1.0444 -0.5442 -1.2593 +61072TIP3 OH293278 2.597 2.482 8.732 0.0002 0.7153 0.9117 +61072TIP3 H193279 2.526 2.510 8.674 0.3999 -1.5791 -0.8061 +61072TIP3 H293280 2.662 2.552 8.725 -0.3146 0.8811 -0.8067 +61073TIP3 OH293281 1.140 0.658 9.290 -0.4053 -0.4454 -0.7599 +61073TIP3 H193282 1.175 0.730 9.237 -1.1522 -0.0927 -0.7848 +61073TIP3 H293283 1.050 0.684 9.309 0.7401 1.1476 3.6100 +61074TIP3 OH293284 7.965 8.065 13.937 0.3907 -0.2207 -0.2328 +61074TIP3 H193285 7.976 8.035 14.027 3.0545 -0.5580 -0.6091 +61074TIP3 H293286 7.979 7.987 13.884 -1.3804 -0.0807 -1.0037 +61075TIP3 OH293287 4.706 7.650 10.866 -0.1863 0.7936 -0.0466 +61075TIP3 H193288 4.653 7.729 10.874 -0.0536 0.8306 0.5233 +61075TIP3 H293289 4.795 7.681 10.856 -0.0682 0.7118 0.7296 +61076TIP3 OH293290 3.361 0.729 12.526 0.0309 0.1559 -0.4283 +61076TIP3 H193291 3.384 0.810 12.571 0.3336 -1.3174 2.2828 +61076TIP3 H293292 3.283 0.697 12.572 0.2581 -1.3682 -1.0447 +61077TIP3 OH293293 0.224 8.389 8.554 0.0424 -0.1011 0.1469 +61077TIP3 H193294 0.261 8.420 8.472 -1.1641 -1.2423 -0.8737 +61077TIP3 H293295 0.299 8.375 8.611 0.8212 1.7831 -0.3434 +61078TIP3 OH293296 7.316 8.204 14.808 -0.0320 0.6270 0.0409 +61078TIP3 H193297 7.293 8.204 14.716 -0.4976 -0.1886 0.1484 +61078TIP3 H293298 7.392 8.146 14.814 -2.2224 -2.4496 0.6447 +61079TIP3 OH293299 4.593 0.762 13.968 0.3414 0.0859 -0.2014 +61079TIP3 H193300 4.635 0.765 13.882 0.6001 0.2263 -0.0708 +61079TIP3 H293301 4.659 0.725 14.026 -0.0363 -0.5646 -0.1779 +61080TIP3 OH293302 1.681 11.502 12.640 0.1461 -0.1935 0.0249 +61080TIP3 H193303 1.763 11.479 12.597 0.7681 -1.2101 1.6490 +61080TIP3 H293304 1.704 11.573 12.699 0.0420 -0.9112 0.9646 +61081TIP3 OH293305 4.256 3.054 15.109 -0.4099 0.4782 -0.0976 +61081TIP3 H193306 4.334 3.072 15.161 0.3272 3.0372 -1.8808 +61081TIP3 H293307 4.242 2.960 15.117 1.6891 0.2547 1.8321 +61082TIP3 OH293308 9.692 4.475 13.436 -0.0019 -0.2545 0.5321 +61082TIP3 H193309 9.650 4.561 13.433 0.7514 0.0942 -0.5002 +61082TIP3 H293310 9.713 4.462 13.529 -1.3271 0.0644 0.8975 +61083TIP3 OH293311 0.552 6.384 11.110 -0.0107 -0.3986 -0.6890 +61083TIP3 H193312 0.486 6.449 11.134 0.0080 -0.3288 -0.8253 +61083TIP3 H293313 0.630 6.411 11.158 0.0066 -0.2999 -0.7706 +61084TIP3 OH293314 9.830 5.602 13.387 -0.0759 -0.0021 0.1113 +61084TIP3 H193315 9.782 5.527 13.352 0.0804 0.7413 -1.8251 +61084TIP3 H293316 9.763 5.660 13.422 -0.3751 -0.1146 -0.2741 +61085TIP3 OH293317 4.283 3.124 8.753 -0.0799 0.1494 0.2948 +61085TIP3 H193318 4.205 3.127 8.809 -0.5643 2.0069 -0.4107 +61085TIP3 H293319 4.249 3.119 8.664 0.5833 1.2862 -0.0402 +61086TIP3 OH293320 4.888 3.573 12.606 -0.0774 -0.6078 0.7625 +61086TIP3 H193321 4.827 3.631 12.563 2.4747 1.6407 -0.0806 +61086TIP3 H293322 4.900 3.610 12.694 0.6610 -0.5347 0.6406 +61087TIP3 OH293323 1.414 1.183 10.313 -0.1035 -0.3653 -0.5344 +61087TIP3 H193324 1.482 1.212 10.252 0.3519 -2.7584 -1.2690 +61087TIP3 H293325 1.454 1.193 10.400 0.9249 -1.0574 -0.9157 +61088TIP3 OH293326 0.169 9.940 7.984 -0.1536 -0.1646 -0.1868 +61088TIP3 H193327 0.120 9.980 8.055 -1.1147 -1.2158 -0.2203 +61088TIP3 H293328 0.213 9.865 8.024 0.7476 0.2776 -0.3367 +61089TIP3 OH293329 8.172 6.402 12.458 0.2708 -0.2374 -0.4194 +61089TIP3 H193330 8.200 6.455 12.532 -2.2258 -0.6787 0.9569 +61089TIP3 H293331 8.171 6.462 12.384 -0.2113 1.0495 0.6015 +61090TIP3 OH293332 1.272 2.593 10.684 0.1530 -0.2770 0.0261 +61090TIP3 H193333 1.282 2.544 10.765 -0.6566 -1.2551 -0.4488 +61090TIP3 H293334 1.361 2.620 10.662 0.4259 -0.3030 1.0469 +61091TIP3 OH293335 11.360 0.415 9.615 -0.4823 -0.1012 -0.7010 +61091TIP3 H193336 11.356 0.509 9.629 0.1684 -0.4474 2.6181 +61091TIP3 H293337 11.453 0.397 9.601 -0.2685 -0.4326 0.9413 +61092TIP3 OH293338 8.736 0.225 8.945 -0.0777 0.4026 -0.1416 +61092TIP3 H193339 8.688 0.210 9.026 -1.0069 -0.1149 -0.7612 +61092TIP3 H293340 8.676 0.277 8.891 -1.0872 -2.3617 -1.9059 +61093TIP3 OH293341 7.865 5.055 12.017 0.2073 -0.0784 -0.4494 +61093TIP3 H193342 7.814 5.038 12.097 0.8231 1.5657 0.3375 +61093TIP3 H293343 7.802 5.042 11.946 -1.9832 3.4691 0.5264 +61094TIP3 OH293344 3.955 10.985 14.898 -0.1401 -0.6793 -0.2841 +61094TIP3 H193345 3.940 10.913 14.837 -2.1201 -0.0143 -0.6452 +61094TIP3 H293346 4.027 10.955 14.953 0.5349 -2.0112 -1.8145 +61095TIP3 OH293347 5.592 8.976 11.464 -0.9419 0.1764 -0.3828 +61095TIP3 H193348 5.662 9.018 11.413 0.4887 -0.7756 0.7054 +61095TIP3 H293349 5.582 9.031 11.541 0.3495 -0.9339 0.6354 +61096TIP3 OH293350 5.257 9.482 12.609 -0.1421 -0.1541 0.4594 +61096TIP3 H193351 5.190 9.548 12.627 1.3897 2.4810 -2.6020 +61096TIP3 H293352 5.336 9.515 12.651 0.4453 -0.5026 -0.3511 +61097TIP3 OH293353 2.615 0.315 14.565 0.4177 -0.4923 -0.4308 +61097TIP3 H193354 2.595 0.405 14.538 1.2193 -0.2557 -0.2792 +61097TIP3 H293355 2.659 0.277 14.489 -2.7333 -1.8389 -1.7528 +61098TIP3 OH293356 4.334 1.059 11.984 -0.8281 -0.5366 -0.1143 +61098TIP3 H193357 4.398 1.000 11.944 -0.7881 0.0551 -0.9542 +61098TIP3 H293358 4.272 1.078 11.913 -0.1180 1.4490 -0.2485 +61099TIP3 OH293359 0.067 9.026 12.772 0.7018 0.6160 0.1467 +61099TIP3 H193360 0.130 8.973 12.821 -1.5943 -0.3638 2.2473 +61099TIP3 H293361 0.023 8.964 12.714 1.3957 1.2479 -1.1074 +61100TIP3 OH293362 1.276 2.269 14.736 -0.1878 1.1007 0.1540 +61100TIP3 H193363 1.236 2.228 14.813 -0.6705 -1.4234 -1.2991 +61100TIP3 H293364 1.205 2.320 14.697 -1.5934 -1.6482 -1.2361 +61101TIP3 OH293365 4.842 0.651 15.110 -0.3323 -0.0749 -0.2803 +61101TIP3 H193366 4.928 0.692 15.106 -0.4048 0.0415 -0.6571 +61101TIP3 H293367 4.787 0.717 15.153 -0.3832 0.1099 -0.6280 +61102TIP3 OH293368 5.006 0.594 12.778 -0.3754 0.5107 -0.2647 +61102TIP3 H193369 5.049 0.566 12.696 -0.5397 -0.9346 0.1067 +61102TIP3 H293370 4.980 0.684 12.762 1.8836 1.1146 -0.8808 +61103TIP3 OH293371 1.985 4.699 12.696 0.4112 0.2000 0.6305 +61103TIP3 H193372 2.001 4.679 12.789 -1.2051 0.1004 0.9223 +61103TIP3 H293373 1.913 4.762 12.697 -0.2174 -0.4577 -0.5782 +61104TIP3 OH293374 4.172 7.098 9.128 0.6550 0.1478 -0.2614 +61104TIP3 H193375 4.097 7.155 9.141 0.8464 0.4458 -0.4449 +61104TIP3 H293376 4.138 7.010 9.142 0.5354 0.3504 0.8067 +61105TIP3 OH293377 5.868 8.583 11.999 -0.2628 -0.1934 -0.2839 +61105TIP3 H193378 5.914 8.635 12.065 -2.1977 1.6941 -0.2875 +61105TIP3 H293379 5.902 8.615 11.915 0.4898 -0.8775 -0.2376 +61106TIP3 OH293380 5.750 5.913 10.100 0.0083 -0.3441 -0.0905 +61106TIP3 H193381 5.779 5.997 10.066 1.4054 -1.4020 -1.6790 +61106TIP3 H293382 5.681 5.885 10.040 -0.9635 -0.0318 0.8561 +61107TIP3 OH293383 5.283 10.691 12.945 0.1167 -0.4744 -0.1065 +61107TIP3 H193384 5.236 10.739 13.013 -1.3380 -1.3611 -0.4432 +61107TIP3 H293385 5.367 10.668 12.985 -0.6523 -0.8627 1.3615 +61108TIP3 OH293386 2.359 7.171 14.801 0.1203 0.3376 -0.3200 +61108TIP3 H193387 2.327 7.230 14.733 0.5860 0.0892 -0.7571 +61108TIP3 H293388 2.444 7.141 14.769 -0.9197 -2.0979 -1.0261 +61109TIP3 OH293389 0.801 11.552 11.810 0.1510 -0.0920 0.1189 +61109TIP3 H193390 0.829 11.611 11.880 0.2900 1.2108 -0.9954 +61109TIP3 H293391 0.882 11.520 11.771 0.2571 2.6457 -2.2449 +61110TIP3 OH293392 6.879 8.127 9.462 0.2040 0.1184 -1.0826 +61110TIP3 H193393 6.793 8.133 9.505 0.1691 -0.4893 -1.0587 +61110TIP3 H293394 6.891 8.213 9.420 0.1581 0.6537 -0.0211 +61111TIP3 OH293395 4.025 3.400 13.473 0.3172 0.1205 0.0910 +61111TIP3 H193396 4.012 3.494 13.487 1.7750 0.4722 -0.7809 +61111TIP3 H293397 4.114 3.383 13.505 0.2714 -0.8549 -0.2738 +61112TIP3 OH293398 3.112 6.300 12.808 -0.2079 -0.1801 0.0019 +61112TIP3 H193399 3.059 6.379 12.797 0.5016 0.5353 1.4417 +61112TIP3 H293400 3.126 6.293 12.902 0.5344 -1.5016 -0.1812 +61113TIP3 OH293401 5.840 8.329 13.382 0.4180 -0.8421 -0.4135 +61113TIP3 H193402 5.765 8.279 13.349 1.2028 -2.0240 -0.4426 +61113TIP3 H293403 5.816 8.421 13.364 -0.9204 -1.1997 -0.6129 +61114TIP3 OH293404 6.058 8.630 9.150 -0.6681 0.6765 0.4713 +61114TIP3 H193405 6.040 8.721 9.124 0.0955 0.4599 -0.9259 +61114TIP3 H293406 6.011 8.577 9.085 1.1812 0.0998 -0.4546 +61115TIP3 OH293407 8.955 9.944 10.944 0.1905 -0.2581 -0.3050 +61115TIP3 H193408 9.023 9.999 10.981 -0.8334 1.0014 -0.2114 +61115TIP3 H293409 8.873 9.988 10.968 -0.6579 -1.7017 -0.4370 +61116TIP3 OH293410 10.777 5.675 11.872 -0.4012 0.1106 0.2548 +61116TIP3 H193411 10.815 5.762 11.885 -2.0026 1.1689 -1.5328 +61116TIP3 H293412 10.726 5.659 11.951 1.3884 -0.0688 1.4127 +61117TIP3 OH293413 10.153 9.510 13.325 0.0032 0.7347 0.1246 +61117TIP3 H193414 10.195 9.596 13.333 2.1623 -0.3532 1.3967 +61117TIP3 H293415 10.140 9.481 13.415 1.1328 -1.0869 -0.2558 +61118TIP3 OH293416 7.658 4.836 10.091 0.5430 0.2262 -0.8239 +61118TIP3 H193417 7.669 4.789 10.009 1.9944 0.8596 -1.0256 +61118TIP3 H293418 7.630 4.769 10.154 -0.2013 -0.3321 -1.7310 +61119TIP3 OH293419 3.779 5.499 10.800 -0.9038 0.2530 0.4881 +61119TIP3 H193420 3.753 5.420 10.752 -0.9409 0.6554 -0.1574 +61119TIP3 H293421 3.701 5.523 10.851 -0.4426 -0.9548 1.8517 +61120TIP3 OH293422 6.970 7.943 10.150 0.0247 -0.5085 -0.2693 +61120TIP3 H193423 6.930 7.893 10.079 0.8779 0.0764 -1.1855 +61120TIP3 H293424 7.046 7.985 10.110 -1.1066 2.1947 0.2356 +61121TIP3 OH293425 2.397 6.798 8.582 -0.3320 0.0525 0.1948 +61121TIP3 H193426 2.427 6.737 8.515 1.0694 0.3037 0.5539 +61121TIP3 H293427 2.477 6.826 8.626 -1.2215 -0.1133 1.9984 +61122TIP3 OH293428 8.946 6.213 9.340 0.6247 -0.3410 -0.0623 +61122TIP3 H193429 8.854 6.215 9.366 0.3872 0.3553 -0.9234 +61122TIP3 H293430 8.956 6.128 9.296 0.0870 0.0487 -0.9847 +61123TIP3 OH293431 10.568 1.621 14.273 0.3126 0.1367 -0.7764 +61123TIP3 H193432 10.477 1.592 14.266 0.7214 -1.2030 -0.9183 +61123TIP3 H293433 10.595 1.593 14.360 0.4843 0.8752 -0.5884 +61124TIP3 OH293434 9.898 1.134 7.981 -0.0960 -0.5753 0.0587 +61124TIP3 H193435 9.935 1.117 8.068 1.0925 -2.2235 -0.6906 +61124TIP3 H293436 9.918 1.054 7.931 1.3557 1.1866 -2.4079 +61125TIP3 OH293437 1.855 5.093 9.896 -0.4058 -0.0957 -0.1753 +61125TIP3 H193438 1.950 5.080 9.901 -0.4339 -0.1705 0.2094 +61125TIP3 H293439 1.821 5.007 9.869 -0.1796 0.5440 -2.6464 +61126TIP3 OH293440 3.285 10.346 14.258 0.3834 -0.0873 -0.4045 +61126TIP3 H193441 3.370 10.348 14.301 -0.5765 -1.9188 1.7500 +61126TIP3 H293442 3.306 10.340 14.164 2.5569 1.6097 -0.1154 +61127TIP3 OH293443 5.346 6.563 10.111 -0.1391 0.2033 -0.3050 +61127TIP3 H193444 5.275 6.624 10.089 -0.5377 -0.5243 -1.0839 +61127TIP3 H293445 5.315 6.515 10.187 -0.2298 0.3020 -0.2813 +61128TIP3 OH293446 10.566 5.874 12.984 0.0704 0.4864 0.0455 +61128TIP3 H193447 10.570 5.783 13.015 1.1703 0.3398 -0.4525 +61128TIP3 H293448 10.658 5.902 12.981 -0.2990 1.8937 0.9629 +61129TIP3 OH293449 1.596 11.260 11.071 0.0664 -0.6256 -0.2815 +61129TIP3 H193450 1.679 11.220 11.095 0.1763 -0.5603 -0.5547 +61129TIP3 H293451 1.535 11.187 11.064 0.1841 -0.7068 -0.4348 +61130TIP3 OH293452 2.156 7.187 12.083 0.6967 0.0014 0.2977 +61130TIP3 H193453 2.243 7.180 12.044 0.8059 -0.6040 0.6327 +61130TIP3 H293454 2.169 7.236 12.165 1.2868 -2.6838 1.9369 +61131TIP3 OH293455 9.720 0.115 11.013 -0.2606 -0.1573 -0.0626 +61131TIP3 H193456 9.634 0.079 10.991 0.2713 -1.1556 -0.5225 +61131TIP3 H293457 9.777 0.039 11.022 0.6455 0.5133 -0.0204 +61132TIP3 OH293458 10.784 3.284 12.790 0.1882 0.2465 -0.6590 +61132TIP3 H193459 10.879 3.282 12.774 0.2838 -1.5603 -0.1011 +61132TIP3 H293460 10.767 3.205 12.841 -1.6692 0.4065 -0.9689 +61133TIP3 OH293461 3.846 1.009 12.151 0.6194 -0.3633 0.1584 +61133TIP3 H193462 3.830 0.921 12.184 0.3087 -0.8148 -1.1505 +61133TIP3 H293463 3.773 1.061 12.185 -0.3002 -1.0571 -0.6939 +61134TIP3 OH293464 1.579 1.828 13.103 0.3094 0.0771 0.7220 +61134TIP3 H193465 1.630 1.764 13.152 0.5022 0.2661 0.7712 +61134TIP3 H293466 1.638 1.858 13.033 0.3693 0.4986 0.9456 +61135TIP3 OH293467 1.774 4.222 14.791 -0.0153 0.3225 -0.3470 +61135TIP3 H193468 1.762 4.137 14.749 -2.6528 1.1905 -1.6259 +61135TIP3 H293469 1.765 4.204 14.884 1.1152 -0.9848 -0.4507 +61136TIP3 OH293470 2.131 1.778 9.077 -0.1310 -0.7160 0.2559 +61136TIP3 H193471 2.199 1.712 9.068 0.7940 0.3101 -0.5991 +61136TIP3 H293472 2.127 1.821 8.991 -0.0572 0.9261 1.0257 +61137TIP3 OH293473 9.786 4.257 11.097 -0.3161 -0.0406 -0.2483 +61137TIP3 H193474 9.868 4.290 11.061 -1.7580 1.6994 -2.2080 +61137TIP3 H293475 9.810 4.176 11.141 2.4557 0.4959 -0.5847 +61138TIP3 OH293476 10.243 10.272 13.693 -0.1924 -0.6745 -0.8171 +61138TIP3 H193477 10.155 10.311 13.694 0.6026 1.2586 0.4330 +61138TIP3 H293478 10.244 10.218 13.614 -1.6585 1.2814 -2.2993 +61139TIP3 OH293479 5.818 2.289 14.522 0.1936 0.1562 -0.0788 +61139TIP3 H193480 5.843 2.259 14.435 0.9372 1.2409 -0.2616 +61139TIP3 H293481 5.741 2.236 14.544 0.2471 -0.4332 -1.2076 +61140TIP3 OH293482 5.541 2.677 13.056 0.7423 0.5728 0.0131 +61140TIP3 H193483 5.479 2.669 13.128 0.5405 1.6808 -0.0241 +61140TIP3 H293484 5.568 2.769 13.057 1.4866 0.3793 -0.7119 +61141TIP3 OH293485 7.197 0.898 14.458 0.3067 0.7450 -0.3610 +61141TIP3 H193486 7.262 0.892 14.528 1.0768 0.5395 -1.0753 +61141TIP3 H293487 7.248 0.896 14.378 -0.5924 0.5672 -0.9442 +61142TIP3 OH293488 0.128 6.773 9.968 0.6547 0.5446 -0.3386 +61142TIP3 H193489 0.059 6.778 9.902 0.4751 0.0933 -0.1962 +61142TIP3 H293490 0.205 6.809 9.925 1.1521 -1.8279 -1.6459 +61143TIP3 OH293491 7.344 9.874 13.092 -0.0364 0.2770 0.4936 +61143TIP3 H193492 7.299 9.958 13.080 -1.3486 -0.5492 -0.6090 +61143TIP3 H293493 7.398 9.888 13.170 -2.5025 1.2359 2.1892 +61144TIP3 OH293494 7.764 5.761 12.622 0.2655 -0.3112 -0.5424 +61144TIP3 H193495 7.697 5.826 12.643 0.4189 -0.6095 0.9944 +61144TIP3 H293496 7.738 5.683 12.671 1.4319 -0.6055 -0.3531 +61145TIP3 OH293497 5.204 0.938 10.428 -0.4941 0.0192 0.2935 +61145TIP3 H193498 5.141 1.009 10.411 -0.7677 -0.2962 -0.0290 +61145TIP3 H293499 5.272 0.950 10.361 -1.3302 -0.9375 -0.7741 +61146TIP3 OH293500 10.399 3.479 11.541 0.2294 -0.1117 -0.1107 +61146TIP3 H193501 10.311 3.481 11.579 -0.0932 -2.0140 -0.6668 +61146TIP3 H293502 10.384 3.471 11.447 0.9890 -0.1081 -0.2329 +61147TIP3 OH293503 2.955 2.202 10.206 -0.4664 0.0649 0.0465 +61147TIP3 H193504 2.973 2.290 10.172 1.2865 -0.4486 -0.4695 +61147TIP3 H293505 2.956 2.147 10.128 -3.1679 -0.2517 0.1455 +61148TIP3 OH293506 8.826 5.660 15.342 -0.2067 0.4419 0.3565 +61148TIP3 H193507 8.775 5.601 15.287 -0.2333 0.0409 0.8041 +61148TIP3 H293508 8.772 5.739 15.349 -0.9518 -0.1247 1.1429 +61149TIP3 OH293509 1.167 9.685 12.265 -0.0235 -0.5674 -0.4989 +61149TIP3 H193510 1.189 9.595 12.241 -0.3792 -1.0779 0.9806 +61149TIP3 H293511 1.251 9.724 12.290 -0.1363 -1.1811 0.9488 +61150TIP3 OH293512 9.977 3.905 14.427 0.3438 -0.3044 -0.1733 +61150TIP3 H193513 10.051 3.944 14.380 -0.1939 -0.2534 -0.9900 +61150TIP3 H293514 9.918 3.875 14.358 -1.3547 1.4608 0.4225 +61151TIP3 OH293515 3.080 2.404 13.906 0.4043 -0.3144 -0.3887 +61151TIP3 H193516 3.105 2.489 13.941 3.1664 -0.9829 -0.5052 +61151TIP3 H293517 3.040 2.358 13.980 0.2823 0.5246 0.0733 +61152TIP3 OH293518 10.210 7.437 14.123 0.4251 -0.3502 0.0520 +61152TIP3 H193519 10.229 7.420 14.030 0.1218 -2.3024 0.2932 +61152TIP3 H293520 10.216 7.351 14.164 0.5915 0.4947 1.8714 +61153TIP3 OH293521 8.192 10.212 10.114 -0.8296 0.2907 -0.3053 +61153TIP3 H193522 8.261 10.276 10.097 -0.0575 -0.7622 -1.2738 +61153TIP3 H293523 8.149 10.243 10.193 0.5885 1.1133 0.1627 +61154TIP3 OH293524 9.552 1.895 13.513 0.0336 -0.1461 0.1104 +61154TIP3 H193525 9.644 1.894 13.539 0.0142 -0.3770 0.1764 +61154TIP3 H293526 9.510 1.831 13.570 -0.5792 1.4421 1.4969 +61155TIP3 OH293527 7.479 5.461 8.758 0.2223 -0.1790 0.1346 +61155TIP3 H193528 7.419 5.404 8.710 0.6973 0.2679 -1.0221 +61155TIP3 H293529 7.459 5.549 8.728 -0.3585 0.2775 1.7511 +61156TIP3 OH293530 3.996 1.913 9.642 0.1015 -0.2356 0.4505 +61156TIP3 H193531 3.955 1.835 9.606 -0.5744 -0.5601 1.8563 +61156TIP3 H293532 3.970 1.914 9.734 1.2246 0.9100 0.7890 +61157TIP3 OH293533 0.715 10.855 7.833 -0.0439 0.4625 -0.2383 +61157TIP3 H193534 0.646 10.856 7.899 0.5492 -0.6046 0.4218 +61157TIP3 H293535 0.750 10.944 7.834 0.6888 0.1969 1.6947 +61158TIP3 OH293536 9.786 6.075 14.329 -0.0460 0.2594 -0.2534 +61158TIP3 H193537 9.803 5.981 14.337 -0.6143 0.1019 -0.7900 +61158TIP3 H293538 9.869 6.112 14.298 0.0422 -0.1345 -0.4937 +61159TIP3 OH293539 3.751 8.304 8.297 -1.1378 -0.0482 0.4628 +61159TIP3 H193540 3.823 8.278 8.355 -0.9837 -0.0991 0.2533 +61159TIP3 H293541 3.744 8.399 8.309 -0.0893 0.1931 -0.5513 +61160TIP3 OH293542 1.747 8.888 13.772 0.2499 -0.1432 0.1099 +61160TIP3 H193543 1.695 8.893 13.692 0.8074 -3.7943 -0.6801 +61160TIP3 H293544 1.684 8.893 13.843 -0.4418 1.4703 -0.5914 +61161TIP3 OH293545 2.671 11.471 12.847 0.2180 0.2683 0.5267 +61161TIP3 H193546 2.678 11.485 12.942 0.4995 0.0328 0.5406 +61161TIP3 H293547 2.635 11.383 12.839 -0.3791 0.5169 0.4198 +61162TIP3 OH293548 1.256 1.861 14.286 0.3051 0.6893 -0.4658 +61162TIP3 H193549 1.170 1.839 14.321 0.6979 -0.0980 0.0559 +61162TIP3 H293550 1.243 1.867 14.191 -0.5295 1.6390 -0.3033 +61163TIP3 OH293551 4.123 6.188 12.286 0.5185 0.0833 -0.4576 +61163TIP3 H193552 4.086 6.274 12.270 -0.3082 -0.3907 -1.2155 +61163TIP3 H293553 4.063 6.147 12.349 1.1802 0.2301 0.2855 +61164TIP3 OH293554 4.894 7.849 10.794 -0.0007 0.4675 -0.1653 +61164TIP3 H193555 4.925 7.887 10.876 -1.2204 2.6893 -0.6680 +61164TIP3 H293556 4.958 7.780 10.775 2.3018 2.1788 0.8682 +61165TIP3 OH293557 9.352 5.765 10.930 -0.0437 -0.2005 0.4138 +61165TIP3 H193558 9.392 5.848 10.905 -1.5810 0.5726 0.3989 +61165TIP3 H293559 9.425 5.710 10.957 1.2247 0.4444 -1.5132 +61166TIP3 OH293560 2.964 0.059 9.605 -0.3021 0.0045 -0.0741 +61166TIP3 H193561 2.950 0.151 9.628 0.3275 0.3460 -1.0009 +61166TIP3 H293562 3.027 0.027 9.670 -0.5760 0.2024 0.2924 +61167TIP3 OH293563 9.822 1.500 11.004 0.5466 -0.1936 0.0191 +61167TIP3 H193564 9.824 1.564 11.075 1.1887 -0.1844 -0.0016 +61167TIP3 H293565 9.745 1.446 11.023 1.3125 -0.8926 1.3552 +61168TIP3 OH293566 6.320 1.028 11.394 0.2153 0.0790 -0.0831 +61168TIP3 H193567 6.322 1.072 11.478 -2.8025 0.3515 -0.0628 +61168TIP3 H293568 6.230 0.998 11.384 0.7502 -0.9647 -2.7076 +61169TIP3 OH293569 1.529 5.109 13.174 0.3303 -0.1351 -0.2311 +61169TIP3 H193570 1.607 5.164 13.171 -0.9502 1.7222 -1.2025 +61169TIP3 H293571 1.550 5.034 13.118 1.9536 -0.4866 0.7910 +61170TIP3 OH293572 9.678 4.962 9.687 0.1727 1.0870 0.6433 +61170TIP3 H193573 9.621 4.945 9.612 -0.7701 2.3520 1.0170 +61170TIP3 H293574 9.625 5.018 9.744 1.1063 0.6882 1.9416 +61171TIP3 OH293575 4.874 1.392 13.857 0.5370 0.3438 0.1005 +61171TIP3 H193576 4.887 1.339 13.935 -1.6432 -0.1246 0.2007 +61171TIP3 H293577 4.856 1.328 13.788 -1.3881 0.8582 0.0670 +61172TIP3 OH293578 5.778 6.921 13.904 -0.6039 0.0937 -0.0157 +61172TIP3 H193579 5.730 7.001 13.884 -0.5219 0.1614 0.0542 +61172TIP3 H293580 5.852 6.922 13.842 -1.0643 -0.3529 -0.5833 +61173TIP3 OH293581 0.116 5.066 10.802 0.4539 -0.0018 0.2780 +61173TIP3 H193582 0.040 5.085 10.747 -0.9063 -0.0157 2.0962 +61173TIP3 H293583 0.109 4.972 10.820 2.0141 -0.4410 -1.0771 +61174TIP3 OH293584 11.387 6.591 12.977 0.2318 0.1020 0.2192 +61174TIP3 H193585 11.412 6.576 13.068 0.4168 -0.7100 0.0364 +61174TIP3 H293586 11.407 6.684 12.963 2.3000 -0.2546 0.3762 +61175TIP3 OH293587 0.351 4.571 10.213 0.3363 -0.1655 0.0850 +61175TIP3 H193588 0.439 4.604 10.190 1.2807 -3.0014 -0.7398 +61175TIP3 H293589 0.320 4.531 10.132 -1.1567 -0.4423 0.7815 +61176TIP3 OH293590 10.806 6.795 13.608 0.4954 0.1840 -0.3018 +61176TIP3 H193591 10.814 6.887 13.631 0.5814 -0.0644 0.7283 +61176TIP3 H293592 10.712 6.777 13.609 0.5182 0.0655 0.3632 +61177TIP3 OH293593 5.494 3.462 14.541 -0.2314 0.2215 -0.4847 +61177TIP3 H193594 5.421 3.402 14.552 -0.8888 0.9138 -0.8969 +61177TIP3 H293595 5.560 3.432 14.603 -0.5278 -0.9261 -0.7025 +61178TIP3 OH293596 2.028 4.713 11.878 -0.3217 -0.3593 0.0380 +61178TIP3 H193597 2.045 4.689 11.969 -0.3068 -1.7382 -0.3104 +61178TIP3 H293598 2.105 4.683 11.830 -0.6190 -0.2311 -0.5295 +61179TIP3 OH293599 1.602 1.255 13.103 -0.7427 -0.4127 -0.0447 +61179TIP3 H193600 1.643 1.340 13.090 -0.2596 -0.5993 0.2333 +61179TIP3 H293601 1.515 1.264 13.063 -0.2124 -0.2044 -1.1849 +61180TIP3 OH293602 10.357 2.418 13.906 0.9615 -0.2462 0.2948 +61180TIP3 H193603 10.431 2.361 13.884 0.5290 -1.1766 1.1727 +61180TIP3 H293604 10.284 2.357 13.918 0.3523 0.5578 0.7010 +61181TIP3 OH293605 10.791 10.139 8.295 -0.4768 -0.0151 0.6441 +61181TIP3 H193606 10.699 10.168 8.298 -0.4210 0.0691 1.8197 +61181TIP3 H293607 10.787 10.045 8.313 -0.2987 0.0640 1.0978 +61182TIP3 OH293608 6.844 10.307 14.517 -0.4034 -0.1786 0.3363 +61182TIP3 H193609 6.764 10.338 14.560 -0.9638 0.5518 -1.1706 +61182TIP3 H293610 6.825 10.216 14.495 -1.8156 0.6108 -2.1077 +61183TIP3 OH293611 4.397 0.325 12.359 -0.6811 0.1301 -0.2712 +61183TIP3 H193612 4.460 0.265 12.320 -1.4674 -1.1297 0.3468 +61183TIP3 H293613 4.451 0.390 12.404 0.1973 -1.3255 0.8616 +61184TIP3 OH293614 2.417 7.194 12.022 0.1177 0.1612 0.6217 +61184TIP3 H193615 2.448 7.180 11.932 -0.3890 1.1524 0.2885 +61184TIP3 H293616 2.460 7.275 12.049 1.6552 -1.0325 1.9156 +61185TIP3 OH293617 6.780 4.869 12.726 0.3550 -0.0078 -0.5225 +61185TIP3 H193618 6.823 4.785 12.742 0.7148 0.2539 -0.0899 +61185TIP3 H293619 6.752 4.864 12.634 -2.1552 -1.7247 0.2426 +61186TIP3 OH293620 4.409 9.109 12.838 -0.8185 -0.3565 0.0190 +61186TIP3 H193621 4.334 9.134 12.893 -1.1575 -1.1574 -0.0611 +61186TIP3 H293622 4.384 9.137 12.750 -0.5270 0.4003 0.1690 +61187TIP3 OH293623 4.745 3.407 11.267 -0.0671 -0.1616 -0.1671 +61187TIP3 H193624 4.701 3.427 11.184 -0.0423 1.5054 0.1935 +61187TIP3 H293625 4.836 3.432 11.253 0.0828 -0.5354 0.1352 +61188TIP3 OH293626 11.173 4.080 11.672 -0.1042 -0.5646 0.0051 +61188TIP3 H193627 11.101 4.122 11.720 -1.5104 -1.0883 -1.5562 +61188TIP3 H293628 11.179 4.130 11.591 2.7662 0.8164 0.9254 +61189TIP3 OH293629 9.521 4.577 7.811 0.3923 -0.3480 0.0737 +61189TIP3 H193630 9.597 4.612 7.766 0.4301 -2.8669 -2.0658 +61189TIP3 H293631 9.449 4.636 7.789 0.6683 -0.8564 -2.4468 +61190TIP3 OH293632 4.905 10.271 13.184 0.2333 0.4262 0.0942 +61190TIP3 H193633 4.858 10.352 13.206 0.4342 0.7479 -0.6500 +61190TIP3 H293634 4.991 10.300 13.156 -0.3441 0.1463 -2.1604 +61191TIP3 OH293635 8.586 11.046 7.592 -0.6058 0.4753 -0.0480 +61191TIP3 H193636 8.495 11.050 7.562 -1.2029 -0.8630 1.4224 +61191TIP3 H293637 8.603 11.133 7.628 -1.6311 0.4672 0.5057 +61192TIP3 OH293638 11.337 7.457 13.063 -0.2519 0.2327 0.3972 +61192TIP3 H193639 11.419 7.440 13.108 -0.3673 -0.9907 0.1867 +61192TIP3 H293640 11.290 7.374 13.066 0.2827 -0.3598 -3.0666 +61193TIP3 OH293641 4.038 9.350 14.330 -0.1177 0.7685 -0.1842 +61193TIP3 H193642 3.967 9.293 14.359 0.0335 1.3926 1.4701 +61193TIP3 H293643 4.117 9.295 14.335 -0.2720 0.4874 -0.7142 +61194TIP3 OH293644 1.235 9.255 13.857 0.6912 -0.2333 0.6122 +61194TIP3 H193645 1.187 9.174 13.838 -0.1325 0.5171 -0.6936 +61194TIP3 H293646 1.324 9.238 13.827 0.6098 -0.7804 0.6750 +61195TIP3 OH293647 6.173 3.648 8.720 0.0049 -0.3246 -0.2496 +61195TIP3 H193648 6.118 3.710 8.673 0.9398 1.3064 0.6960 +61195TIP3 H293649 6.233 3.612 8.654 -0.1785 0.2140 -0.7073 +61196TIP3 OH293650 8.230 3.426 8.508 0.2152 -0.3384 -0.2053 +61196TIP3 H193651 8.173 3.414 8.432 2.3715 1.8161 -2.3549 +61196TIP3 H293652 8.310 3.377 8.487 0.5095 -0.4830 1.1348 +61197TIP3 OH293653 10.757 8.996 8.719 -0.3696 0.2980 -0.1883 +61197TIP3 H193654 10.779 9.089 8.728 -1.2928 0.4542 0.5207 +61197TIP3 H293655 10.691 8.994 8.650 -1.5337 0.3702 0.8878 +61198TIP3 OH293656 4.401 10.262 7.903 -0.1289 -0.3417 0.7482 +61198TIP3 H193657 4.323 10.227 7.859 0.0266 -0.5047 0.6041 +61198TIP3 H293658 4.371 10.281 7.992 0.0729 -1.9573 1.1992 +61199TIP3 OH293659 10.994 3.397 10.544 -0.3114 0.0778 1.0137 +61199TIP3 H193660 10.949 3.330 10.492 1.0146 -0.1291 0.0815 +61199TIP3 H293661 10.968 3.378 10.634 1.2093 -2.7439 1.0003 +61200TIP3 OH293662 2.458 2.433 12.743 0.1774 -0.2588 -0.7595 +61200TIP3 H193663 2.446 2.456 12.650 -3.4874 2.3970 0.1217 +61200TIP3 H293664 2.401 2.358 12.757 -1.4198 0.9749 -0.2551 +61201TIP3 OH293665 3.020 3.500 14.647 0.1212 -0.4502 -0.2596 +61201TIP3 H193666 2.947 3.444 14.621 1.1644 -1.1629 -1.9068 +61201TIP3 H293667 3.072 3.445 14.706 0.1033 -0.5081 -0.2970 +61202TIP3 OH293668 8.207 10.129 12.298 -0.7738 -0.4061 -0.2862 +61202TIP3 H193669 8.293 10.089 12.288 -1.5786 -1.9455 -1.5511 +61202TIP3 H293670 8.148 10.056 12.314 -1.5980 0.7798 3.1566 +61203TIP3 OH293671 7.992 10.029 13.280 -0.1576 -0.3502 -0.0903 +61203TIP3 H193672 7.966 10.043 13.190 -0.6348 -0.6439 0.0030 +61203TIP3 H293673 7.911 10.031 13.330 -0.1128 -2.0396 0.1123 +61204TIP3 OH293674 11.223 4.705 14.464 0.6266 -0.8223 0.1521 +61204TIP3 H193675 11.200 4.652 14.387 2.1525 -2.2004 0.5637 +61204TIP3 H293676 11.211 4.645 14.538 -0.2998 0.3218 0.9527 +61205TIP3 OH293677 8.635 1.375 13.839 0.8497 0.0716 0.1155 +61205TIP3 H193678 8.666 1.442 13.778 1.9453 -1.0205 -0.6007 +61205TIP3 H293679 8.715 1.343 13.881 0.6958 -2.2339 -1.1331 +61206TIP3 OH293680 8.283 5.346 12.206 0.0150 0.2067 0.1952 +61206TIP3 H193681 8.221 5.274 12.200 0.7197 -0.3273 -0.9141 +61206TIP3 H293682 8.340 5.323 12.279 1.1380 -1.1280 -1.0315 +61207TIP3 OH293683 8.613 4.639 12.028 0.1565 -0.3005 0.1946 +61207TIP3 H193684 8.675 4.697 12.073 -0.6015 -0.2607 1.2289 +61207TIP3 H293685 8.537 4.695 12.010 -0.6020 -0.9538 1.2412 +61208TIP3 OH293686 3.406 8.154 10.864 -0.6406 0.1896 -0.4904 +61208TIP3 H193687 3.332 8.114 10.909 0.5644 -0.6937 0.8007 +61208TIP3 H293688 3.367 8.216 10.802 -2.4409 -0.5537 -0.1356 +61209TIP3 OH293689 2.672 7.966 10.798 0.0749 -0.5861 0.2876 +61209TIP3 H193690 2.721 8.039 10.761 -0.7358 -0.2611 -0.1670 +61209TIP3 H293691 2.733 7.924 10.859 1.4062 -1.0585 -1.3006 +61210TIP3 OH293692 11.497 6.040 12.462 0.5471 -0.1542 -0.3132 +61210TIP3 H193693 11.490 6.101 12.389 1.7614 -1.3974 -1.5347 +61210TIP3 H293694 11.552 6.084 12.526 0.0866 0.6567 -0.4649 +61211TIP3 OH293695 2.101 8.698 11.142 0.4487 0.4902 0.0493 +61211TIP3 H193696 2.038 8.739 11.083 -0.8416 -1.9285 -0.3835 +61211TIP3 H293697 2.047 8.653 11.207 1.7259 -0.8009 0.2703 +61212TIP3 OH293698 5.377 3.886 15.112 -0.4657 0.0621 0.2049 +61212TIP3 H193699 5.467 3.883 15.081 -1.1188 1.2144 -2.0616 +61212TIP3 H293700 5.373 3.965 15.167 0.4646 -1.4360 2.5532 +61213TIP3 OH293701 4.599 2.038 7.935 -0.7829 0.1295 -0.0994 +61213TIP3 H193702 4.672 2.035 7.873 0.2537 1.6916 0.9655 +61213TIP3 H293703 4.544 1.964 7.911 -0.4902 0.7254 -2.9434 +61214TIP3 OH293704 4.373 11.490 11.580 -0.2076 0.1722 -0.1130 +61214TIP3 H193705 4.286 11.511 11.545 -0.0325 0.5668 -0.3257 +61214TIP3 H293706 4.406 11.573 11.614 -0.2707 -0.1569 0.7699 +61215TIP3 OH293707 4.078 10.030 10.688 -0.2542 -0.0287 0.6144 +61215TIP3 H193708 4.025 9.983 10.624 -0.6256 1.3762 -0.1552 +61215TIP3 H293709 4.164 10.036 10.648 -0.2820 0.1728 0.5813 +61216TIP3 OH293710 1.114 7.052 9.020 -0.0637 -0.3356 0.7525 +61216TIP3 H193711 1.128 6.984 9.086 -0.3748 -0.5246 0.6284 +61216TIP3 H293712 1.058 7.116 9.064 2.3798 1.2204 1.7825 +61217TIP3 OH293713 2.470 11.285 11.183 0.1637 0.3325 0.1412 +61217TIP3 H193714 2.517 11.205 11.157 0.5564 0.5563 0.1479 +61217TIP3 H293715 2.539 11.344 11.213 -0.0951 0.7767 -0.1242 +61218TIP3 OH293716 3.308 3.860 13.557 0.4239 -0.4258 -0.2772 +61218TIP3 H193717 3.402 3.874 13.547 0.4025 0.5693 0.7354 +61218TIP3 H293718 3.295 3.849 13.651 -0.4907 -0.3850 -0.3935 +61219TIP3 OH293719 1.990 1.719 10.932 0.0766 -0.3349 -0.0774 +61219TIP3 H193720 2.041 1.652 10.976 -1.1855 -1.4742 -0.2581 +61219TIP3 H293721 1.927 1.749 10.998 -0.0062 -0.0309 -0.2905 +61220TIP3 OH293722 2.578 6.260 8.978 -0.2123 -0.0873 -0.3152 +61220TIP3 H193723 2.592 6.295 8.890 0.3349 0.7205 0.0831 +61220TIP3 H293724 2.609 6.329 9.036 -1.8844 -0.0154 0.5444 +61221TIP3 OH293725 2.853 4.231 13.934 -0.2563 -0.0716 0.5325 +61221TIP3 H193726 2.922 4.280 13.888 -0.7119 -0.4779 -0.6213 +61221TIP3 H293727 2.772 4.274 13.909 -0.5696 -0.7188 0.4138 +61222TIP3 OH293728 3.743 6.125 13.890 -0.5944 0.3506 -0.4363 +61222TIP3 H193729 3.667 6.181 13.871 -2.6282 -1.1630 2.4420 +61222TIP3 H293730 3.714 6.069 13.963 3.3153 -0.3227 0.8444 +61223TIP3 OH293731 3.592 10.785 7.701 0.1901 -0.5543 0.0286 +61223TIP3 H193732 3.663 10.730 7.667 -1.3781 -2.6231 -0.1287 +61223TIP3 H293733 3.544 10.728 7.761 -1.9459 0.3907 -0.6768 +61224TIP3 OH293734 5.343 5.987 15.630 -0.3349 -0.0086 0.3117 +61224TIP3 H193735 5.409 5.980 15.561 0.7207 -2.5678 1.4574 +61224TIP3 H293736 5.366 5.919 15.692 -2.7945 0.4836 1.8988 +61225TIP3 OH293737 7.562 4.275 14.783 0.0538 0.6888 -0.4267 +61225TIP3 H193738 7.502 4.315 14.720 -1.1591 -2.2380 -1.2701 +61225TIP3 H293739 7.521 4.192 14.806 1.6402 0.5810 2.4697 +61226TIP3 OH293740 9.237 2.274 12.065 -0.4851 0.2807 0.2083 +61226TIP3 H193741 9.279 2.300 11.983 -1.7431 -0.1774 -0.6128 +61226TIP3 H293742 9.308 2.235 12.117 0.2795 0.3455 -0.7567 +61227TIP3 OH293743 9.230 8.248 11.775 -0.5249 -0.5802 0.0661 +61227TIP3 H193744 9.199 8.322 11.723 4.0861 1.0138 -0.8511 +61227TIP3 H293745 9.260 8.287 11.857 -1.2717 -2.0197 1.0522 +61228TIP3 OH293746 6.739 1.298 14.098 0.4569 -0.0648 0.3258 +61228TIP3 H193747 6.645 1.304 14.118 0.3574 1.7421 -0.4848 +61228TIP3 H293748 6.778 1.373 14.142 1.5262 -0.7801 0.6164 +61229TIP3 OH293749 0.319 8.980 8.974 -0.5258 0.2954 0.2376 +61229TIP3 H193750 0.276 9.059 8.941 0.2104 0.5069 -0.2543 +61229TIP3 H293751 0.411 9.004 8.981 -0.3853 -0.3392 0.6667 +61230TIP3 OH293752 7.448 7.870 14.564 0.0441 0.2174 -0.1854 +61230TIP3 H193753 7.410 7.855 14.477 -2.7352 0.0377 0.9785 +61230TIP3 H293754 7.483 7.785 14.591 -0.1393 0.0003 -0.6293 +61231TIP3 OH293755 0.450 4.633 9.462 0.7516 -0.6731 -0.1913 +61231TIP3 H193756 0.517 4.570 9.489 1.7522 0.9189 1.2877 +61231TIP3 H293757 0.501 4.706 9.426 -0.3820 -0.7937 -2.1471 +61232TIP3 OH293758 0.982 1.261 8.898 -0.2113 0.5826 -0.3623 +61232TIP3 H193759 0.965 1.212 8.979 -1.0945 1.6804 0.1367 +61232TIP3 H293760 1.049 1.324 8.922 0.3664 0.1470 -0.8047 +61233TIP3 OH293761 4.364 1.687 8.736 0.1299 -0.3738 0.1422 +61233TIP3 H193762 4.405 1.770 8.762 -1.9982 0.3334 1.5259 +61233TIP3 H293763 4.400 1.623 8.798 1.4184 -0.4476 -0.6295 +61234TIP3 OH293764 4.817 3.224 8.456 0.1314 0.5656 0.7947 +61234TIP3 H193765 4.801 3.268 8.373 1.6202 -0.3205 -0.0037 +61234TIP3 H293766 4.746 3.160 8.464 -0.1314 0.7960 0.3048 +61235TIP3 OH293767 10.951 9.140 11.026 -0.3139 -0.4126 0.3722 +61235TIP3 H193768 11.039 9.167 11.002 0.0956 -0.5275 1.6682 +61235TIP3 H293769 10.962 9.050 11.057 -1.0588 -0.7912 -0.4314 +61236TIP3 OH293770 2.186 3.778 9.154 -0.0580 -0.8047 -0.4407 +61236TIP3 H193771 2.149 3.865 9.147 -0.4434 -0.8022 1.1922 +61236TIP3 H293772 2.241 3.768 9.076 0.5241 1.1489 -0.3154 +61237TIP3 OH293773 8.206 1.087 11.283 0.4086 0.2237 0.1436 +61237TIP3 H193774 8.205 1.050 11.371 -0.2186 -0.0886 0.0045 +61237TIP3 H293775 8.132 1.047 11.238 0.4106 0.7721 -0.3673 +61238TIP3 OH293776 4.746 5.699 11.346 -0.2778 -0.3237 -0.1902 +61238TIP3 H193777 4.659 5.668 11.319 -1.4123 1.7313 0.8355 +61238TIP3 H293778 4.736 5.718 11.440 1.5064 -0.7441 0.1058 +61239TIP3 OH293779 10.853 2.864 11.086 0.5534 0.2374 -0.0561 +61239TIP3 H193780 10.779 2.811 11.116 0.8636 0.5040 1.2481 +61239TIP3 H293781 10.849 2.859 10.991 -1.9730 1.3533 -0.0997 +61240TIP3 OH293782 8.310 5.733 14.106 -0.1632 0.1533 -0.0551 +61240TIP3 H193783 8.241 5.717 14.042 -1.3032 -0.1650 1.2168 +61240TIP3 H293784 8.380 5.672 14.081 -0.5049 0.1694 -1.0928 +61241TIP3 OH293785 9.630 2.646 13.342 0.1329 0.4729 -0.2556 +61241TIP3 H193786 9.553 2.695 13.371 0.1350 0.3402 -0.0300 +61241TIP3 H293787 9.595 2.564 13.308 0.3305 -0.6855 2.1120 +61242TIP3 OH293788 6.217 0.932 10.211 0.0769 0.2646 -0.6536 +61242TIP3 H193789 6.270 1.008 10.190 0.6054 -0.3512 -1.6314 +61242TIP3 H293790 6.210 0.933 10.307 -0.6170 1.9712 -0.7023 +61243TIP3 OH293791 6.651 7.225 11.541 -0.0135 0.2023 0.5148 +61243TIP3 H193792 6.701 7.162 11.594 -0.4348 0.2540 0.9878 +61243TIP3 H293793 6.561 7.216 11.573 -0.7091 -1.3360 -1.6842 +61244TIP3 OH293794 5.323 8.789 12.377 0.1559 0.3466 -0.5622 +61244TIP3 H193795 5.409 8.809 12.339 -0.0116 0.2067 -1.0124 +61244TIP3 H293796 5.275 8.872 12.371 1.2256 1.3353 2.3972 +61245TIP3 OH293797 8.977 6.926 9.948 -0.3742 -0.7107 -0.4908 +61245TIP3 H193798 8.904 6.954 10.003 0.5541 1.2496 -0.1501 +61245TIP3 H293799 8.994 7.001 9.891 0.7079 -1.5138 -1.2763 +61246TIP3 OH293800 6.362 3.590 12.321 0.0860 -0.6180 -0.1141 +61246TIP3 H193801 6.371 3.669 12.269 -0.4448 0.4633 1.3730 +61246TIP3 H293802 6.451 3.571 12.352 0.1812 -0.4894 -0.3058 +61247TIP3 OH293803 3.317 4.485 14.969 0.2895 -0.1019 -0.2997 +61247TIP3 H193804 3.373 4.562 14.961 -0.8533 0.7398 -0.3954 +61247TIP3 H293805 3.275 4.477 14.884 -1.7466 0.9030 0.5376 +61248TIP3 OH293806 3.209 8.914 15.230 0.6487 -0.8956 0.2827 +61248TIP3 H193807 3.232 8.867 15.311 0.8580 0.9436 1.3458 +61248TIP3 H293808 3.284 8.972 15.214 -1.6006 2.9233 2.0508 +61249TIP3 OH293809 1.953 4.438 12.974 -0.5565 -0.5628 0.2797 +61249TIP3 H193810 1.888 4.492 13.019 0.4134 0.1108 0.8864 +61249TIP3 H293811 2.024 4.498 12.953 0.2063 -1.4478 0.2897 +61250TIP3 OH293812 7.690 10.661 10.548 -0.0392 0.1012 -0.1739 +61250TIP3 H193813 7.718 10.678 10.459 0.7151 0.4170 0.1117 +61250TIP3 H293814 7.765 10.619 10.590 -0.9237 -1.4911 -0.1013 +61251TIP3 OH293815 3.826 10.449 10.989 0.3058 -0.2482 -0.1431 +61251TIP3 H193816 3.909 10.484 11.022 0.1415 0.0409 -0.0315 +61251TIP3 H293817 3.849 10.364 10.952 0.2485 -1.4011 2.2693 +61252TIP3 OH293818 3.774 2.600 13.669 0.5060 -0.1078 0.2056 +61252TIP3 H193819 3.783 2.676 13.727 1.5795 -0.2320 0.2177 +61252TIP3 H293820 3.680 2.581 13.670 0.4127 0.3015 1.3831 +61253TIP3 OH293821 8.338 8.978 9.386 0.1401 -0.5493 -0.4213 +61253TIP3 H193822 8.391 9.033 9.442 -0.7232 0.1857 -0.3062 +61253TIP3 H293823 8.259 8.961 9.437 0.7943 -2.7491 -0.0352 +61254TIP3 OH293824 8.202 7.502 14.483 -0.6438 -0.2627 -0.1026 +61254TIP3 H193825 8.210 7.411 14.511 -1.6119 -0.2103 0.3956 +61254TIP3 H293826 8.110 7.524 14.498 -0.3933 0.8393 -0.0806 +61255TIP3 OH293827 7.720 10.861 9.628 0.5024 -0.0802 0.0301 +61255TIP3 H193828 7.640 10.810 9.636 0.1114 0.1099 -2.0791 +61255TIP3 H293829 7.753 10.840 9.540 2.4416 0.3079 0.6176 +61256TIP3 OH293830 7.613 6.612 10.787 0.0089 0.3424 0.0440 +61256TIP3 H193831 7.580 6.698 10.763 0.1956 0.1097 -1.1641 +61256TIP3 H293832 7.668 6.627 10.864 0.0826 1.3114 -0.1873 +61257TIP3 OH293833 7.040 4.342 11.479 -0.2231 -0.2194 -0.3151 +61257TIP3 H193834 6.999 4.312 11.560 0.1064 -0.1578 -0.1234 +61257TIP3 H293835 7.062 4.261 11.432 -0.6255 -0.2512 -0.4515 +61258TIP3 OH293836 1.815 0.660 12.929 -0.0417 0.3620 0.0552 +61258TIP3 H193837 1.903 0.693 12.913 -0.2802 0.0668 -2.1761 +61258TIP3 H293838 1.783 0.712 13.002 1.5236 1.3614 0.0734 +61259TIP3 OH293839 4.326 0.952 9.752 -0.1380 0.1584 0.3928 +61259TIP3 H193840 4.255 0.988 9.699 0.2365 -0.9567 -0.9524 +61259TIP3 H293841 4.300 0.861 9.767 -0.5791 0.6221 2.8168 +61260TIP3 OH293842 6.404 6.656 11.525 0.6282 -0.4236 -0.2583 +61260TIP3 H193843 6.417 6.683 11.434 -0.6631 -1.4989 -0.7945 +61260TIP3 H293844 6.314 6.684 11.546 0.9389 -0.1057 0.7264 +61261TIP3 OH293845 1.452 11.345 13.497 -0.4897 0.2936 0.0769 +61261TIP3 H193846 1.426 11.284 13.428 -1.7058 0.1673 0.6212 +61261TIP3 H293847 1.517 11.402 13.456 -0.6708 -0.2314 -0.9589 +61262TIP3 OH293848 4.453 7.036 15.633 0.5331 0.0012 -0.5278 +61262TIP3 H193849 4.503 7.000 15.560 -1.0224 -3.3665 -0.1147 +61262TIP3 H293850 4.368 7.060 15.596 0.5094 0.4343 -0.2072 +61263TIP3 OH293851 3.602 10.417 11.133 -0.1594 0.1532 0.0380 +61263TIP3 H193852 3.557 10.340 11.099 -0.7344 0.1253 0.8360 +61263TIP3 H293853 3.686 10.418 11.088 -0.9215 0.1643 -1.4279 +61264TIP3 OH293854 2.470 3.250 8.971 -0.0206 0.1885 0.1397 +61264TIP3 H193855 2.492 3.222 9.060 -0.5236 0.5785 0.3950 +61264TIP3 H293856 2.385 3.293 8.980 -1.0759 -1.5500 -0.8487 +61265TIP3 OH293857 3.660 4.664 11.177 0.5464 -0.1717 0.4843 +61265TIP3 H193858 3.599 4.707 11.118 0.4991 0.4619 0.9883 +61265TIP3 H293859 3.663 4.720 11.254 2.5599 0.3767 0.0708 +61266TIP3 OH293860 2.316 10.025 8.966 0.3597 -0.1825 -0.2105 +61266TIP3 H193861 2.278 10.071 8.892 0.1586 2.0425 1.1940 +61266TIP3 H293862 2.410 10.023 8.948 0.4161 1.1366 -0.1322 +61267TIP3 OH293863 4.691 8.779 13.229 -0.1471 -0.0270 0.0334 +61267TIP3 H193864 4.718 8.718 13.297 -0.1886 -0.8358 -0.6676 +61267TIP3 H293865 4.738 8.860 13.250 1.2969 -0.8166 -0.0410 +61268TIP3 OH293866 1.903 7.437 12.564 -0.7412 0.0614 -0.9957 +61268TIP3 H193867 1.969 7.495 12.526 -0.2652 0.4299 0.3516 +61268TIP3 H293868 1.832 7.496 12.589 -2.0278 -0.4173 -3.2152 +61269TIP3 OH293869 4.873 0.029 10.752 -0.3866 -0.9042 -0.4474 +61269TIP3 H193870 4.929 -0.042 10.720 0.8248 0.6305 -1.8773 +61269TIP3 H293871 4.838 0.069 10.672 -0.4453 0.5874 0.3082 +61270TIP3 OH293872 1.049 5.073 13.028 -0.1505 0.4766 -0.5282 +61270TIP3 H193873 1.126 5.129 13.029 0.5915 -0.4835 -1.7793 +61270TIP3 H293874 1.014 5.082 12.939 0.5710 -1.7804 -1.0964 +61271TIP3 OH293875 6.600 4.089 15.061 0.3577 0.3653 -0.4412 +61271TIP3 H193876 6.651 4.132 15.130 -0.0489 -1.1463 0.8780 +61271TIP3 H293877 6.521 4.059 15.107 -0.5351 0.4450 -1.8788 +61272TIP3 OH293878 4.320 2.343 14.251 0.0195 -0.1292 -0.2369 +61272TIP3 H193879 4.341 2.326 14.159 1.0067 0.5077 -0.1434 +61272TIP3 H293880 4.381 2.413 14.277 0.1886 -0.7328 1.0710 +61273TIP3 OH293881 5.347 2.052 14.748 0.2138 -0.2336 0.4876 +61273TIP3 H193882 5.302 2.136 14.739 0.5730 -0.0781 0.1477 +61273TIP3 H293883 5.300 2.007 14.819 -1.0324 -0.4362 -0.4336 +61274TIP3 OH293884 1.138 8.097 12.578 -0.3781 -0.0198 -0.1674 +61274TIP3 H193885 1.044 8.085 12.590 0.0474 -2.1849 1.5300 +61274TIP3 H293886 1.165 8.155 12.649 -0.0345 -1.7417 1.1737 +61275TIP3 OH293887 9.752 7.848 13.353 -0.0930 -0.2245 -0.1506 +61275TIP3 H193888 9.771 7.866 13.261 -0.1015 -0.4039 -0.1884 +61275TIP3 H293889 9.828 7.882 13.401 0.0041 -0.3103 -0.2424 +61276TIP3 OH293890 11.320 0.397 13.147 -0.1246 -0.4893 -0.5469 +61276TIP3 H193891 11.411 0.376 13.124 0.1021 0.5601 -0.6695 +61276TIP3 H293892 11.282 0.429 13.066 -0.4925 -0.5671 -0.4044 +61277TIP3 OH293893 0.815 6.224 11.808 0.5097 -0.1409 -0.9596 +61277TIP3 H193894 0.801 6.130 11.797 0.5231 -0.4007 0.9710 +61277TIP3 H293895 0.727 6.262 11.799 0.1376 -0.6065 0.4938 +61278TIP3 OH293896 1.731 4.850 9.769 0.7886 -0.2037 0.3961 +61278TIP3 H193897 1.686 4.902 9.702 0.5175 -1.2045 -0.2256 +61278TIP3 H293898 1.661 4.811 9.821 0.9981 1.8614 2.3442 +61279TIP3 OH293899 8.454 3.797 9.004 -0.3046 0.1452 0.0910 +61279TIP3 H193900 8.539 3.755 8.991 0.3084 0.5196 2.4023 +61279TIP3 H293901 8.430 3.830 8.918 1.0405 -1.5085 -0.9762 +61280TIP3 OH293902 1.091 2.356 9.301 0.5118 0.6324 0.1234 +61280TIP3 H193903 1.085 2.438 9.350 0.4979 1.0107 -0.5100 +61280TIP3 H293904 1.003 2.318 9.307 0.3419 0.9788 -0.1263 +61281TIP3 OH293905 10.344 8.772 14.341 -0.0174 0.1726 -0.3617 +61281TIP3 H193906 10.348 8.686 14.381 1.9335 -0.1766 -1.1981 +61281TIP3 H293907 10.416 8.821 14.381 -1.3340 1.5876 0.4014 +61282TIP3 OH293908 7.876 7.542 13.406 -0.2491 -0.4896 0.0896 +61282TIP3 H193909 7.970 7.561 13.397 -0.2869 0.7752 1.8018 +61282TIP3 H293910 7.836 7.589 13.333 0.6377 -4.0104 -2.9564 +61283TIP3 OH293911 6.890 4.950 14.250 0.2706 0.1058 -0.0500 +61283TIP3 H193912 6.796 4.957 14.236 0.3318 0.0292 -0.5421 +61283TIP3 H293913 6.919 5.040 14.264 0.2038 0.2013 -0.4900 +61284TIP3 OH293914 7.475 0.795 12.915 -0.2739 -0.3090 0.9622 +61284TIP3 H193915 7.506 0.834 12.834 1.4205 -1.7874 0.8433 +61284TIP3 H293916 7.416 0.725 12.887 -1.0293 0.2457 1.1001 +61285TIP3 OH293917 10.776 4.763 12.319 -0.4481 -0.0661 0.0142 +61285TIP3 H193918 10.710 4.832 12.317 -1.8355 -1.3805 -1.4040 +61285TIP3 H293919 10.784 4.735 12.228 1.5410 -0.4666 0.2679 +61286TIP3 OH293920 2.327 0.846 12.662 -0.3438 -0.5218 -0.4886 +61286TIP3 H193921 2.334 0.896 12.743 0.5980 -3.2374 1.2385 +61286TIP3 H293922 2.284 0.906 12.600 -1.1085 1.6561 1.9748 +61287TIP3 OH293923 9.607 0.338 8.157 0.9468 0.3254 -0.2118 +61287TIP3 H193924 9.682 0.280 8.168 0.9891 0.3913 -0.1464 +61287TIP3 H293925 9.645 0.424 8.140 0.8946 0.4857 0.4546 +61288TIP3 OH293926 7.213 10.122 14.506 -0.4651 -0.0743 0.0341 +61288TIP3 H193927 7.208 10.177 14.584 -1.7773 0.0518 -0.1119 +61288TIP3 H293928 7.150 10.052 14.522 1.3391 -1.7255 0.3285 +61289TIP3 OH293929 2.124 7.867 10.727 0.3946 -0.3305 -0.2953 +61289TIP3 H193930 2.214 7.841 10.743 0.2376 -1.4173 -1.1115 +61289TIP3 H293931 2.082 7.789 10.691 -0.6484 0.4217 -0.7664 +61290TIP3 OH293932 5.609 7.823 11.485 -0.5455 0.6085 -0.2213 +61290TIP3 H193933 5.519 7.791 11.497 -0.0314 -0.3847 1.2144 +61290TIP3 H293934 5.616 7.897 11.545 0.0638 -0.3000 0.8429 +61291TIP3 OH293935 3.504 4.056 12.523 -0.4320 -0.2667 -0.2772 +61291TIP3 H193936 3.500 3.963 12.500 0.0047 -0.5137 0.5980 +61291TIP3 H293937 3.540 4.099 12.446 1.8421 -1.1841 0.1781 +61292TIP3 OH293938 11.377 4.237 14.126 -0.3546 0.0938 -0.2028 +61292TIP3 H193939 11.320 4.164 14.150 -1.6295 1.3512 0.7150 +61292TIP3 H293940 11.331 4.282 14.055 0.4479 -0.0151 -0.8030 +61293TIP3 OH293941 2.787 9.362 11.804 0.4046 0.1410 -0.6116 +61293TIP3 H193942 2.763 9.450 11.777 0.5259 -0.1764 -1.8643 +61293TIP3 H293943 2.883 9.359 11.795 0.4615 0.0528 -0.0186 +61294TIP3 OH293944 0.997 1.957 11.782 -0.3468 0.0558 -0.4906 +61294TIP3 H193945 0.928 1.932 11.721 -0.5555 -0.8265 0.0831 +61294TIP3 H293946 1.075 1.912 11.749 -0.2620 0.2831 -0.5995 +61295TIP3 OH293947 1.945 5.889 15.007 -0.6363 0.4706 0.6711 +61295TIP3 H193948 1.962 5.797 14.986 -1.8490 -0.0684 1.9619 +61295TIP3 H293949 1.920 5.928 14.923 1.0849 -0.0584 -0.1283 +61296TIP3 OH293950 3.328 5.873 11.926 0.4789 -0.8734 -0.3981 +61296TIP3 H193951 3.335 5.818 12.004 -0.6533 -0.8286 -0.2497 +61296TIP3 H293952 3.417 5.901 11.909 0.8621 -1.5507 0.4002 +61297TIP3 OH293953 4.612 9.300 11.598 0.0176 0.4210 -0.6003 +61297TIP3 H193954 4.611 9.366 11.528 -1.1923 0.3366 -0.6726 +61297TIP3 H293955 4.524 9.262 11.597 -0.5395 1.4265 1.9270 +61298TIP3 OH293956 5.015 3.845 12.280 0.4914 -0.3031 0.1638 +61298TIP3 H193957 5.041 3.855 12.188 -0.3407 1.1565 0.0494 +61298TIP3 H293958 5.001 3.935 12.310 -0.8843 -0.8494 1.2281 +61299TIP3 OH293959 3.887 7.361 13.047 0.1972 0.1551 0.4568 +61299TIP3 H193960 3.897 7.450 13.012 -1.4515 0.1903 -0.0330 +61299TIP3 H293961 3.961 7.350 13.106 0.9693 1.5018 -0.1993 +61300TIP3 OH293962 9.518 4.979 12.067 0.2504 0.2640 -0.0003 +61300TIP3 H193963 9.599 4.933 12.048 1.2434 1.2780 1.5865 +61300TIP3 H293964 9.459 4.911 12.099 0.5495 -0.4306 -0.8741 +61301TIP3 OH293965 6.778 1.386 10.498 -0.4823 -0.2462 0.8393 +61301TIP3 H193966 6.834 1.309 10.501 -1.7520 -1.1762 1.4358 +61301TIP3 H293967 6.782 1.422 10.587 -0.3744 0.0336 0.7230 +61302TIP3 OH293968 6.545 2.591 13.901 0.4998 -0.7755 -0.1005 +61302TIP3 H193969 6.617 2.620 13.958 0.1373 1.8708 -0.8499 +61302TIP3 H293970 6.553 2.646 13.823 -2.9520 0.4336 0.2428 +61303TIP3 OH293971 2.478 7.419 10.142 0.6955 0.5084 -0.4769 +61303TIP3 H193972 2.450 7.425 10.234 1.5531 -0.7227 -0.1084 +61303TIP3 H293973 2.562 7.373 10.146 -0.3835 -1.7720 -2.0640 +61304TIP3 OH293974 11.583 9.392 11.529 0.5020 -0.4416 -0.0385 +61304TIP3 H193975 11.527 9.394 11.452 -0.3974 1.9195 0.5884 +61304TIP3 H293976 11.525 9.414 11.602 1.5424 -1.5489 1.1882 +61305TIP3 OH293977 3.071 8.978 9.976 0.3791 0.1960 0.0048 +61305TIP3 H193978 3.149 8.990 10.031 -0.3671 0.0099 1.1588 +61305TIP3 H293979 2.998 9.003 10.033 -0.4843 -0.7556 -0.6408 +61306TIP3 OH293980 10.681 7.388 11.851 0.4593 0.6203 0.2293 +61306TIP3 H193981 10.679 7.383 11.756 -1.3989 2.1803 0.1109 +61306TIP3 H293982 10.734 7.465 11.870 1.1629 0.0816 0.5036 +61307TIP3 OH293983 6.370 8.024 14.051 -0.0761 0.2404 0.0097 +61307TIP3 H193984 6.339 8.104 14.009 -1.2057 0.5764 1.3666 +61307TIP3 H293985 6.302 8.004 14.116 1.7641 0.0128 1.9577 +61308TIP3 OH293986 7.367 7.244 12.429 0.8078 -0.9434 0.0985 +61308TIP3 H193987 7.363 7.293 12.512 -0.1033 -2.1938 0.8322 +61308TIP3 H293988 7.337 7.306 12.363 3.3172 0.6848 0.3677 +61309TIP3 OH293989 4.936 1.537 15.028 -0.5885 -0.4601 0.1801 +61309TIP3 H193990 4.970 1.453 15.000 -0.4609 -0.5843 0.6938 +61309TIP3 H293991 4.996 1.602 14.990 -1.6439 -0.4840 -1.6415 +61310TIP3 OH293992 6.704 7.890 9.797 0.4993 0.4235 0.4014 +61310TIP3 H193993 6.630 7.832 9.817 0.3257 0.9451 1.3338 +61310TIP3 H293994 6.679 7.974 9.836 0.3241 1.4161 -1.7352 +61311TIP3 OH293995 8.102 5.066 8.636 -0.3530 0.2112 -0.6783 +61311TIP3 H193996 8.157 5.003 8.589 0.0241 0.7135 -0.9203 +61311TIP3 H293997 8.024 5.016 8.659 -0.7724 0.0684 -2.2859 +61312TIP3 OH293998 5.026 5.848 12.135 0.0698 -0.3498 0.2891 +61312TIP3 H193999 5.094 5.906 12.169 0.4936 -0.6022 -0.1289 +61312TIP3 H294000 5.072 5.768 12.112 -0.1357 -0.0477 -1.2446 +61313TIP3 OH294001 9.243 0.886 10.300 -0.2394 0.9524 0.1706 +61313TIP3 H194002 9.253 0.794 10.274 1.1301 1.5771 -1.8504 +61313TIP3 H294003 9.149 0.900 10.305 -0.4660 -0.5926 0.6806 +61314TIP3 OH294004 11.260 6.144 13.327 0.1862 -0.5206 -0.1724 +61314TIP3 H194005 11.312 6.212 13.371 -1.1809 -0.1169 0.8703 +61314TIP3 H294006 11.203 6.110 13.395 -1.6894 -0.2145 -1.5132 +61315TIP3 OH294007 0.840 5.607 11.917 0.9825 -0.2423 0.0265 +61315TIP3 H194008 0.902 5.558 11.863 2.2272 0.4641 0.7826 +61315TIP3 H294009 0.780 5.648 11.854 0.8510 -1.4691 -0.6804 +61316TIP3 OH294010 10.723 9.496 13.086 0.3076 -0.6329 0.2029 +61316TIP3 H194011 10.798 9.484 13.145 0.5094 0.9056 0.3246 +61316TIP3 H294012 10.647 9.473 13.139 0.5601 -0.2182 0.7589 +61317TIP3 OH294013 8.637 5.128 10.273 0.1618 -0.3238 0.3034 +61317TIP3 H194014 8.703 5.123 10.341 -0.2822 -1.2762 0.6863 +61317TIP3 H294015 8.686 5.113 10.191 0.7640 1.2707 0.3393 +61318TIP3 OH294016 3.950 10.729 11.110 0.1352 -0.0676 -0.2129 +61318TIP3 H194017 4.003 10.802 11.141 1.6608 -1.5712 0.8509 +61318TIP3 H294018 3.967 10.725 11.016 1.8125 -0.4129 0.0824 +61319TIP3 OH294019 3.553 6.279 14.151 0.4417 -0.0997 -0.3778 +61319TIP3 H194020 3.635 6.302 14.108 0.6943 1.5434 0.8746 +61319TIP3 H294021 3.578 6.259 14.242 -0.5547 0.8172 0.1276 +61320TIP3 OH294022 6.132 4.000 8.917 0.3866 -0.2593 0.6128 +61320TIP3 H194023 6.137 4.002 8.821 -3.3386 -0.1189 0.2738 +61320TIP3 H294024 6.142 3.908 8.940 -1.6584 -0.7837 -0.3067 +61321TIP3 OH294025 -0.031 7.926 14.244 0.6468 0.0152 0.6600 +61321TIP3 H194026 0.058 7.962 14.246 1.5104 -2.0245 1.3057 +61321TIP3 H294027 -0.022 7.844 14.195 -1.1170 0.2907 -0.1954 +61322TIP3 OH294028 0.555 7.529 14.111 0.4621 -0.1301 0.2897 +61322TIP3 H194029 0.535 7.589 14.039 -1.8393 -1.0434 0.0801 +61322TIP3 H294030 0.538 7.442 14.075 0.1813 -0.6639 1.6606 +61323TIP3 OH294031 0.758 4.617 11.669 0.0358 0.1365 -0.8874 +61323TIP3 H194032 0.772 4.557 11.595 -1.6646 -0.7384 -0.5509 +61323TIP3 H294033 0.775 4.704 11.632 0.0785 -0.3531 -2.0764 +61324TIP3 OH294034 6.713 4.752 12.463 -0.1627 -0.0220 0.1785 +61324TIP3 H194035 6.651 4.681 12.477 0.7346 -0.7465 0.6183 +61324TIP3 H294036 6.665 4.817 12.412 -1.4443 -0.3094 0.9783 +61325TIP3 OH294037 5.599 6.582 12.250 -0.2361 0.1873 -0.0170 +61325TIP3 H194038 5.692 6.602 12.253 -0.3640 0.7662 0.1293 +61325TIP3 H294039 5.577 6.581 12.156 0.2375 -1.4978 -0.1457 +61326TIP3 OH294040 2.836 9.871 13.404 -0.3467 -0.2694 -0.4495 +61326TIP3 H194041 2.801 9.954 13.438 -0.7892 -1.2133 1.5340 +61326TIP3 H294042 2.914 9.897 13.355 -0.1543 1.2920 0.6028 +61327TIP3 OH294043 8.208 2.522 15.386 0.6473 -0.0834 -0.1945 +61327TIP3 H194044 8.174 2.518 15.297 1.2809 -1.5259 -0.4018 +61327TIP3 H294045 8.286 2.577 15.379 1.7758 -1.6921 -0.9472 +61328TIP3 OH294046 8.385 7.117 8.808 0.5988 0.2079 -0.4267 +61328TIP3 H194047 8.329 7.071 8.870 1.9676 -0.3827 0.4092 +61328TIP3 H294048 8.427 7.186 8.859 1.0675 0.2830 -0.9000 +61329TIP3 OH294049 9.445 5.127 12.510 -0.1304 0.4582 -0.1417 +61329TIP3 H194050 9.373 5.130 12.448 0.2050 -1.1204 -0.6493 +61329TIP3 H294051 9.448 5.036 12.540 0.1576 1.0235 1.6778 +61330TIP3 OH294052 7.827 5.090 10.648 -0.2989 -0.4662 -0.7191 +61330TIP3 H194053 7.890 5.122 10.583 -0.1438 1.1388 0.1501 +61330TIP3 H294054 7.879 5.079 10.728 -0.9501 0.1013 -0.2022 +61331TIP3 OH294055 7.443 3.933 12.317 0.3015 -0.5757 0.1323 +61331TIP3 H194056 7.354 3.967 12.316 -0.3816 -2.3035 -1.1348 +61331TIP3 H294057 7.452 3.891 12.403 -0.5957 -1.5932 -0.2563 +61332TIP3 OH294058 5.360 7.064 12.752 0.3861 0.0269 -0.3162 +61332TIP3 H194059 5.392 6.990 12.699 3.4264 0.0795 1.2283 +61332TIP3 H294060 5.349 7.027 12.840 -1.8693 0.5859 -0.3041 +61333TIP3 OH294061 4.319 1.633 13.451 0.2041 -0.2067 -0.2817 +61333TIP3 H194062 4.401 1.683 13.452 0.0551 0.0451 0.6781 +61333TIP3 H294063 4.256 1.689 13.497 0.1130 -1.3766 1.1140 +61334TIP3 OH294064 3.562 9.448 9.233 0.0156 -0.6702 0.4619 +61334TIP3 H194065 3.488 9.387 9.241 1.6300 -2.9257 -0.5253 +61334TIP3 H294066 3.623 9.420 9.301 0.8415 -0.2185 -0.0745 +61335TIP3 OH294067 3.948 10.159 12.162 -0.0074 -0.0694 -0.9201 +61335TIP3 H194068 3.985 10.078 12.127 -0.0640 -1.5234 2.1036 +61335TIP3 H294069 3.853 10.147 12.155 -0.0112 0.0406 -1.0723 +61336TIP3 OH294070 9.848 10.863 13.661 0.4625 0.6777 -0.0068 +61336TIP3 H194071 9.857 10.769 13.676 -1.4971 0.0136 -2.3914 +61336TIP3 H294072 9.795 10.895 13.734 0.6604 -0.1609 0.5081 +61337TIP3 OH294073 8.851 8.607 11.882 -0.0852 0.1850 -0.0568 +61337TIP3 H194074 8.837 8.680 11.822 1.2144 1.1819 0.8022 +61337TIP3 H294075 8.937 8.573 11.860 -0.3836 -0.6362 0.0246 +61338TIP3 OH294076 5.361 7.781 8.547 -0.0646 0.1855 0.3923 +61338TIP3 H194077 5.307 7.776 8.626 0.3597 1.6550 0.8012 +61338TIP3 H294078 5.435 7.723 8.565 -0.5337 -0.3546 0.6054 +61339TIP3 OH294079 4.294 3.267 11.340 0.3246 -0.0737 -0.0953 +61339TIP3 H194080 4.372 3.311 11.306 -0.2217 -0.3261 -1.7571 +61339TIP3 H294081 4.222 3.326 11.316 -0.2321 -1.0109 -0.7661 +61340TIP3 OH294082 5.103 4.446 15.349 -0.4556 0.2185 -0.1121 +61340TIP3 H194083 5.137 4.471 15.435 0.6389 0.0101 -0.4807 +61340TIP3 H294084 5.051 4.522 15.322 0.7986 1.0986 -0.1234 +61341TIP3 OH294085 7.786 4.850 11.442 0.4809 0.0204 0.2416 +61341TIP3 H194086 7.809 4.828 11.352 -1.0913 1.9646 -0.6879 +61341TIP3 H294087 7.753 4.768 11.479 -4.4158 0.2579 -2.8147 +61342TIP3 OH294088 1.127 8.876 12.766 -0.2022 0.5647 -0.4589 +61342TIP3 H194089 1.086 8.941 12.709 -0.3809 -0.2439 -1.2819 +61342TIP3 H294090 1.059 8.855 12.830 -0.9834 -0.4798 -1.5818 +61343TIP3 OH294091 3.140 9.545 9.326 -0.1822 0.1152 -0.3559 +61343TIP3 H194092 3.208 9.486 9.294 0.5607 -0.6910 2.4378 +61343TIP3 H294093 3.058 9.508 9.293 0.2737 -2.4797 1.1107 +61344TIP3 OH294094 4.848 4.384 15.489 -0.1941 -0.2967 -0.0062 +61344TIP3 H194095 4.852 4.461 15.432 -0.1127 -0.3427 -0.0628 +61344TIP3 H294096 4.776 4.331 15.454 0.5960 -0.8885 -0.7781 +61345TIP3 OH294097 7.524 3.843 15.011 0.7833 0.0907 0.0263 +61345TIP3 H194098 7.490 3.911 15.069 1.3982 0.7365 -0.3474 +61345TIP3 H294099 7.463 3.770 15.021 0.4493 0.4758 0.8894 +61346TIP3 OH294100 7.039 3.838 12.140 0.0868 -0.6611 0.1723 +61346TIP3 H194101 7.092 3.769 12.180 -1.5021 -2.2494 -0.2760 +61346TIP3 H294102 6.951 3.799 12.134 -0.5057 0.8173 -1.6034 +61347TIP3 OH294103 7.392 0.601 7.728 0.0612 0.3617 0.2822 +61347TIP3 H194104 7.408 0.566 7.641 -0.1047 0.9502 0.0042 +61347TIP3 H294105 7.308 0.648 7.720 0.7193 1.5999 0.3821 +61348TIP3 OH294106 0.612 6.223 8.711 0.1312 0.0359 -0.5298 +61348TIP3 H194107 0.530 6.265 8.738 -0.4751 -2.1277 1.2504 +61348TIP3 H294108 0.586 6.136 8.681 1.5402 0.2176 -2.4791 +61349TIP3 OH294109 4.516 2.291 14.001 -0.0603 0.4345 0.4040 +61349TIP3 H194110 4.554 2.224 14.059 1.5179 -0.1740 -1.2280 +61349TIP3 H294111 4.590 2.321 13.948 -1.6084 0.2367 -2.0053 +61350TIP3 OH294112 8.859 7.401 12.776 -0.0177 -0.6963 0.1923 +61350TIP3 H194113 8.909 7.482 12.790 -1.1082 -0.0743 0.6324 +61350TIP3 H294114 8.797 7.423 12.707 -1.4910 -0.5770 1.4916 +61351TIP3 OH294115 2.870 7.186 11.633 -0.4840 0.1004 0.1558 +61351TIP3 H194116 2.796 7.131 11.607 -2.2587 2.1993 0.4605 +61351TIP3 H294117 2.841 7.228 11.714 -0.6742 3.9515 -1.7020 +61352TIP3 OH294118 2.942 0.355 9.374 0.7284 -0.0690 0.2412 +61352TIP3 H194119 2.908 0.306 9.449 0.3014 1.4949 1.1252 +61352TIP3 H294120 2.864 0.375 9.321 0.7618 0.4264 0.3726 +61353TIP3 OH294121 4.995 10.571 14.244 -0.2513 0.1050 0.3301 +61353TIP3 H194122 5.080 10.541 14.276 -0.1183 0.2558 0.1197 +61353TIP3 H294123 5.008 10.663 14.220 0.4480 -0.6887 -2.8291 +61354TIP3 OH294124 9.700 1.029 14.819 0.5009 0.5722 -0.4701 +61354TIP3 H194125 9.740 0.943 14.809 -0.0677 0.2257 0.2231 +61354TIP3 H294126 9.767 1.082 14.861 1.1396 0.7023 -1.6050 +61355TIP3 OH294127 0.839 6.262 11.213 0.0262 0.0299 0.0260 +61355TIP3 H194128 0.805 6.350 11.230 0.0589 -0.2007 1.4118 +61355TIP3 H294129 0.930 6.266 11.240 -0.2209 -0.6680 1.0361 +61356TIP3 OH294130 6.334 10.784 14.001 0.1258 0.3302 -0.3740 +61356TIP3 H194131 6.408 10.828 13.960 0.0279 0.3555 -0.5252 +61356TIP3 H294132 6.302 10.846 14.066 -0.4727 0.7952 -1.0901 +61357TIP3 OH294133 1.783 4.259 11.848 0.0882 0.6936 0.4419 +61357TIP3 H194134 1.785 4.169 11.815 -2.6549 -0.5210 3.0570 +61357TIP3 H294135 1.742 4.310 11.778 -0.0749 -0.5060 -0.3675 +61358TIP3 OH294136 6.986 9.801 7.952 -0.5197 0.5301 -0.2677 +61358TIP3 H194137 7.003 9.854 8.029 -1.0521 -0.5248 0.6119 +61358TIP3 H294138 6.950 9.719 7.987 -1.7117 0.4111 -1.6882 +61359TIP3 OH294139 2.930 2.187 11.445 0.1664 0.0471 -0.0731 +61359TIP3 H194140 2.908 2.135 11.368 0.2257 -1.0679 0.6439 +61359TIP3 H294141 2.978 2.126 11.503 0.4944 0.9718 0.6588 +61360TIP3 OH294142 1.095 1.343 11.604 -0.0336 0.7707 0.1403 +61360TIP3 H194143 1.057 1.401 11.537 -0.0974 -0.1679 -0.6535 +61360TIP3 H294144 1.092 1.256 11.565 1.0744 0.3811 0.8829 +61361TIP3 OH294145 5.823 1.067 11.976 -0.1729 -0.3952 0.3687 +61361TIP3 H194146 5.875 1.147 11.982 0.3337 -0.6175 -0.7216 +61361TIP3 H294147 5.774 1.077 11.895 0.3094 -1.4188 -0.0619 +61362TIP3 OH294148 7.168 4.635 15.879 -0.0115 0.4811 -0.1027 +61362TIP3 H194149 7.138 4.687 15.954 0.2297 2.4572 -1.2973 +61362TIP3 H294150 7.263 4.643 15.881 0.0070 0.3820 -0.4983 +61363TIP3 OH294151 4.259 11.522 11.880 0.0279 0.8500 0.2014 +61363TIP3 H194152 4.244 11.436 11.842 0.1308 1.3796 -1.0640 +61363TIP3 H294153 4.309 11.505 11.960 2.2799 -0.1100 -1.3188 +61364TIP3 OH294154 3.117 2.329 10.906 0.0565 0.4887 -0.4324 +61364TIP3 H194155 3.122 2.247 10.856 2.5494 0.1089 0.3045 +61364TIP3 H294156 3.051 2.381 10.860 -0.2477 -1.2037 -2.0382 +61365TIP3 OH294157 0.367 2.367 13.750 -0.2485 -0.9044 0.1943 +61365TIP3 H194158 0.301 2.303 13.776 -2.5176 1.5356 0.9334 +61365TIP3 H294159 0.383 2.349 13.658 -1.3158 -2.1060 0.2105 +61366TIP3 OH294160 10.018 4.764 8.535 0.0192 0.0169 0.2152 +61366TIP3 H194161 10.086 4.824 8.564 1.2626 0.0017 -2.3973 +61366TIP3 H294162 10.021 4.692 8.598 0.1416 1.5298 1.9977 +61367TIP3 OH294163 0.404 10.077 9.861 -0.0212 -0.1025 -0.1911 +61367TIP3 H194164 0.418 9.990 9.899 0.1800 -0.4812 -1.1074 +61367TIP3 H294165 0.351 10.123 9.926 -0.3843 -1.0113 0.1785 +61368TIP3 OH294166 5.089 4.785 15.609 -0.4890 0.0276 -0.5428 +61368TIP3 H194167 5.075 4.758 15.700 -1.8031 0.1251 -0.7007 +61368TIP3 H294168 5.090 4.703 15.559 1.6961 -0.1500 -0.3004 +61369TIP3 OH294169 0.017 0.522 7.892 -0.4275 0.0096 0.3344 +61369TIP3 H194170 -0.048 0.543 7.825 -1.1382 -2.3042 0.2021 +61369TIP3 H294171 0.101 0.525 7.846 -0.3483 2.8862 0.4720 +61370TIP3 OH294172 8.160 8.198 10.347 -0.0494 0.2194 0.5568 +61370TIP3 H194173 8.159 8.182 10.442 -0.6057 0.0011 0.5233 +61370TIP3 H294174 8.067 8.205 10.324 0.0396 -0.5935 -0.1047 +61371TIP3 OH294175 1.170 9.536 9.563 -0.2026 0.2360 -0.2017 +61371TIP3 H194176 1.150 9.630 9.563 -1.1681 0.1109 -3.0735 +61371TIP3 H294177 1.260 9.531 9.597 -0.7362 1.9846 1.6361 +61372TIP3 OH294178 4.681 4.536 15.844 0.2350 -0.0368 -0.1894 +61372TIP3 H194179 4.706 4.444 15.837 -0.3245 -0.1768 -0.4338 +61372TIP3 H294180 4.698 4.559 15.935 -1.0133 -0.8069 0.2617 +61373TIP3 OH294181 7.437 1.413 13.667 -0.1325 0.9403 -0.1870 +61373TIP3 H194182 7.425 1.497 13.711 0.5296 -0.0916 2.1453 +61373TIP3 H294183 7.350 1.373 13.667 -0.2099 1.1080 -0.1355 +61374TIP3 OH294184 7.882 4.682 10.458 -0.6459 -0.3844 -0.1561 +61374TIP3 H194185 7.954 4.736 10.492 0.6414 -1.4598 -1.0567 +61374TIP3 H294186 7.807 4.742 10.454 0.2230 0.8072 0.7036 +61375TIP3 OH294187 0.762 6.951 13.586 0.0653 0.0605 0.0315 +61375TIP3 H194188 0.685 6.894 13.582 -0.1159 0.3479 -0.7475 +61375TIP3 H294189 0.803 6.930 13.670 -1.0558 0.1614 0.6164 +61376TIP3 OH294190 1.506 6.645 11.538 -0.9718 0.3489 -0.2120 +61376TIP3 H194191 1.507 6.740 11.527 -1.0560 0.5788 1.4487 +61376TIP3 H294192 1.424 6.628 11.584 -0.1631 -0.3050 1.0444 +61377TIP3 OH294193 2.441 9.285 13.022 0.1025 -0.6674 0.2522 +61377TIP3 H194194 2.512 9.349 13.020 1.0020 -1.6395 0.4176 +61377TIP3 H294195 2.375 9.325 13.079 1.1125 -0.3530 1.2499 +61378TIP3 OH294196 10.465 7.176 10.356 0.3146 -0.7171 -0.1859 +61378TIP3 H194197 10.437 7.265 10.333 2.8328 -0.0054 -0.8051 +61378TIP3 H294198 10.425 7.160 10.442 -0.4316 0.9103 -0.1961 +61379TIP3 OH294199 2.536 5.556 13.060 -0.5815 -0.0803 0.0599 +61379TIP3 H194200 2.543 5.648 13.033 1.2173 0.4428 2.0420 +61379TIP3 H294201 2.622 5.518 13.039 -1.0169 -1.0953 0.0463 +61380TIP3 OH294202 8.351 2.076 10.325 0.1877 -0.0113 -0.0631 +61380TIP3 H194203 8.382 2.085 10.235 -0.9736 2.2571 -0.2976 +61380TIP3 H294204 8.286 2.007 10.320 -0.9861 1.1224 -1.3298 +61381TIP3 OH294205 8.587 8.111 12.289 -0.9751 -0.0178 0.6130 +61381TIP3 H194206 8.677 8.083 12.273 -0.7509 -0.7782 2.8376 +61381TIP3 H294207 8.534 8.034 12.270 -0.8888 -0.3454 1.6463 +61382TIP3 OH294208 7.955 7.875 12.217 0.2745 0.2757 -0.4914 +61382TIP3 H194209 7.963 7.887 12.123 0.2279 1.1347 -0.3931 +61382TIP3 H294210 7.893 7.942 12.245 0.1315 -0.1033 0.1193 +61383TIP3 OH294211 4.855 0.998 8.726 -0.7486 -1.2851 -0.0824 +61383TIP3 H194212 4.772 1.009 8.679 -0.6112 -1.2902 -0.3320 +61383TIP3 H294213 4.879 1.086 8.753 -1.7773 -1.4902 1.6560 +61384TIP3 OH294214 5.886 2.263 11.776 -0.1720 -0.3663 0.1684 +61384TIP3 H194215 5.899 2.268 11.681 2.1994 -0.7246 0.4087 +61384TIP3 H294216 5.797 2.230 11.786 -0.6663 0.1423 -1.9091 +61385TIP3 OH294217 4.911 1.613 11.665 0.4599 -0.1363 0.1197 +61385TIP3 H194218 4.818 1.621 11.689 -0.0239 1.0771 -1.9507 +61385TIP3 H294219 4.923 1.520 11.648 -1.4811 0.0713 -3.3299 +61386TIP3 OH294220 7.604 11.236 11.227 0.3815 -0.3709 -0.0898 +61386TIP3 H194221 7.612 11.270 11.316 1.2836 -4.5363 1.6336 +61386TIP3 H294222 7.559 11.305 11.179 0.5198 2.3898 3.3554 +61387TIP3 OH294223 6.743 4.220 15.244 -0.1347 0.1649 -0.1464 +61387TIP3 H194224 6.792 4.187 15.319 -2.0951 0.3516 1.2612 +61387TIP3 H294225 6.725 4.311 15.265 1.9704 1.2231 -2.3220 +61388TIP3 OH294226 4.980 1.869 14.502 0.2512 0.3762 -0.2292 +61388TIP3 H194227 4.949 1.780 14.485 -1.0610 0.8781 -0.5730 +61388TIP3 H294228 5.074 1.865 14.488 0.1284 -0.8364 -0.7830 +61389TIP3 OH294229 3.536 11.281 8.606 -0.2152 -0.1838 0.5170 +61389TIP3 H194230 3.451 11.262 8.646 -0.3195 1.1792 0.9757 +61389TIP3 H294231 3.595 11.294 8.681 0.7204 -2.3067 0.2281 +61390TIP3 OH294232 1.774 2.518 11.149 -0.1872 -0.4022 -0.1338 +61390TIP3 H194233 1.825 2.463 11.090 0.5925 0.4619 -0.2900 +61390TIP3 H294234 1.780 2.606 11.111 -0.4472 -0.0035 0.7291 +61391TIP3 OH294235 5.665 8.385 10.669 0.0830 0.4027 -0.4941 +61391TIP3 H194236 5.606 8.449 10.629 -1.2597 -0.0316 0.7103 +61391TIP3 H294237 5.663 8.309 10.610 0.9021 1.0560 -1.4031 +61392TIP3 OH294238 6.162 6.997 11.842 0.0222 -0.1740 0.2374 +61392TIP3 H194239 6.189 7.043 11.922 0.4190 -1.0766 0.6425 +61392TIP3 H294240 6.120 7.064 11.789 0.4586 0.6189 0.8653 +61393TIP3 OH294241 10.757 3.951 14.936 -0.0116 -0.1744 0.4913 +61393TIP3 H194242 10.779 3.982 15.024 -0.3164 -0.1381 0.5528 +61393TIP3 H294243 10.841 3.919 14.901 0.0154 -0.6321 0.9678 +61394TIP3 OH294244 3.799 3.451 8.821 -0.6764 -0.2694 -0.3238 +61394TIP3 H194245 3.755 3.394 8.758 0.6642 -0.3330 -1.2636 +61394TIP3 H294246 3.892 3.428 8.813 -0.0891 1.9531 -0.6545 +61395TIP3 OH294247 3.890 2.160 8.282 0.1526 0.0395 0.6693 +61395TIP3 H194248 3.821 2.194 8.339 -0.3757 -1.4364 0.9523 +61395TIP3 H294249 3.846 2.142 8.199 0.4318 0.1068 0.5059 +61396TIP3 OH294250 2.694 2.465 14.956 -0.3161 -0.6564 -0.3626 +61396TIP3 H194251 2.779 2.428 14.982 -1.7813 -2.9513 1.6450 +61396TIP3 H294252 2.641 2.388 14.934 -1.9424 0.7105 -1.4089 +61397TIP3 OH294253 0.911 1.013 11.574 -0.4323 0.2910 0.6187 +61397TIP3 H194254 0.925 1.077 11.504 -0.3329 -0.1599 0.2190 +61397TIP3 H294255 0.935 0.929 11.535 0.6664 0.1565 1.5155 +61398TIP3 OH294256 11.416 10.346 9.690 0.1906 -0.0191 0.0743 +61398TIP3 H194257 11.440 10.268 9.641 -1.8533 0.1971 -1.4019 +61398TIP3 H294258 11.496 10.398 9.695 1.1928 -1.4795 -0.2928 +61399TIP3 OH294259 3.204 2.037 9.329 0.3662 -0.2653 1.0180 +61399TIP3 H194260 3.281 2.049 9.384 -0.3095 1.9965 1.5617 +61399TIP3 H294261 3.137 2.094 9.367 -0.8575 -0.3962 -0.7855 +61400TIP3 OH294262 7.444 0.745 11.805 0.0941 -0.2035 0.4702 +61400TIP3 H194263 7.450 0.841 11.807 0.2901 -0.2201 1.9081 +61400TIP3 H294264 7.514 0.715 11.863 2.0207 -1.3875 -2.2551 +61401TIP3 OH294265 10.606 0.555 15.428 -0.3472 -0.1851 0.0462 +61401TIP3 H194266 10.602 0.490 15.498 0.9353 -0.0196 0.2951 +61401TIP3 H294267 10.546 0.522 15.361 -0.3037 -1.2194 0.5013 +61402TIP3 OH294268 8.382 8.261 9.051 0.1579 0.3520 -0.3732 +61402TIP3 H194269 8.453 8.325 9.065 -0.7547 1.0362 1.4236 +61402TIP3 H294270 8.357 8.273 8.959 -0.3749 3.0566 0.0462 +61403TIP3 OH294271 5.124 8.221 11.228 0.5032 0.4873 0.2656 +61403TIP3 H194272 5.213 8.244 11.202 0.9716 1.4591 2.5256 +61403TIP3 H294273 5.069 8.282 11.179 1.0784 0.1215 -0.8774 +61404TIP3 OH294274 6.387 5.832 15.118 0.3943 0.0206 0.8343 +61404TIP3 H194275 6.307 5.828 15.065 0.4623 1.3084 0.5941 +61404TIP3 H294276 6.405 5.741 15.143 -0.0373 -0.5297 -0.7653 +61405TIP3 OH294277 2.482 6.069 13.896 0.0276 -0.0353 -0.1622 +61405TIP3 H194278 2.388 6.068 13.914 -0.0692 2.0159 -0.3407 +61405TIP3 H294279 2.521 6.028 13.973 -1.0570 -2.5738 -0.8482 +61406TIP3 OH294280 6.384 9.394 8.654 0.1128 -0.1016 -0.1161 +61406TIP3 H194281 6.427 9.443 8.584 -1.2017 0.3840 -0.6175 +61406TIP3 H294282 6.402 9.302 8.634 -1.9296 -0.1194 -2.3227 +61407TIP3 OH294283 0.732 1.490 9.685 -0.5897 -0.6049 0.1272 +61407TIP3 H194284 0.767 1.498 9.596 0.4714 -0.5102 0.5333 +61407TIP3 H294285 0.729 1.580 9.717 -0.2973 -0.7005 0.4284 +61408TIP3 OH294286 6.534 6.468 14.793 -0.4287 -0.3287 0.4256 +61408TIP3 H194287 6.439 6.470 14.806 -0.3114 -2.9176 2.4087 +61408TIP3 H294288 6.546 6.415 14.714 -0.6041 -1.3553 1.0804 +61409TIP3 OH294289 4.096 1.958 14.301 0.4253 0.0973 0.4386 +61409TIP3 H194290 4.057 2.046 14.296 -1.2677 -0.5095 1.7668 +61409TIP3 H294291 4.127 1.951 14.391 -0.9262 -1.1827 0.8592 +61410TIP3 OH294292 4.669 3.518 10.305 0.2431 -0.2874 -0.2897 +61410TIP3 H194293 4.670 3.612 10.323 -1.4900 -0.1619 -0.6215 +61410TIP3 H294294 4.660 3.512 10.210 -1.0341 -0.7372 -0.1612 +61411TIP3 OH294295 6.041 0.421 10.887 -0.1007 -0.2819 -0.0485 +61411TIP3 H194296 5.946 0.417 10.888 -0.0900 -1.0090 1.6390 +61411TIP3 H294297 6.068 0.333 10.858 0.0499 -0.5132 0.7752 +61412TIP3 OH294298 2.728 1.333 12.567 -0.5265 0.0089 0.7615 +61412TIP3 H194299 2.816 1.305 12.543 -0.5933 1.0050 -0.7518 +61412TIP3 H294300 2.730 1.429 12.559 -1.8034 0.0251 0.4875 +61413TIP3 OH294301 8.306 1.826 12.993 0.3627 -0.1112 0.0785 +61413TIP3 H194302 8.270 1.857 13.076 0.8395 -0.7748 0.5428 +61413TIP3 H294303 8.230 1.797 12.942 0.1563 -0.6691 0.6946 +61414TIP3 OH294304 3.734 1.110 11.522 -0.2174 -0.1239 -0.1863 +61414TIP3 H194305 3.685 1.028 11.523 -0.4517 0.0221 0.2631 +61414TIP3 H294306 3.701 1.160 11.596 0.6315 -0.0391 0.1504 +61415TIP3 OH294307 3.031 9.410 14.807 -0.3213 -0.5053 -0.3867 +61415TIP3 H194308 2.950 9.459 14.823 1.2315 1.8041 1.0550 +61415TIP3 H294309 3.037 9.349 14.881 -0.1167 0.2246 0.2035 +61416TIP3 OH294310 2.414 6.641 13.881 -0.2983 -0.1558 0.4080 +61416TIP3 H194311 2.486 6.592 13.841 0.3665 -0.9952 2.4914 +61416TIP3 H294312 2.375 6.690 13.809 1.4069 -0.8492 -1.0563 +61417TIP3 OH294313 10.078 9.073 14.971 -0.1825 0.8118 0.1024 +61417TIP3 H194314 10.158 9.104 15.013 -0.1592 -0.7757 1.2854 +61417TIP3 H294315 10.107 9.005 14.910 -0.7536 -1.2743 2.0462 +61418TIP3 OH294316 6.351 6.560 14.418 0.7052 0.1960 0.4734 +61418TIP3 H194317 6.278 6.503 14.444 0.4745 -0.0154 -0.5701 +61418TIP3 H294318 6.413 6.501 14.376 0.4487 0.7068 -0.6575 +61419TIP3 OH294319 4.616 4.331 10.216 0.6310 0.3488 0.0218 +61419TIP3 H194320 4.646 4.408 10.168 -0.2863 0.0168 -1.1162 +61419TIP3 H294321 4.585 4.271 10.148 -1.4303 0.1757 1.0542 +61420TIP3 OH294322 4.302 3.787 13.704 -0.0930 -0.3113 0.4626 +61420TIP3 H194323 4.291 3.864 13.648 -0.9562 -1.2174 -0.6878 +61420TIP3 H294324 4.370 3.811 13.767 1.2963 0.5906 -1.2984 +61421TIP3 OH294325 11.259 2.627 13.429 0.2502 -0.2074 0.5987 +61421TIP3 H194326 11.323 2.563 13.398 2.8622 1.8464 1.3094 +61421TIP3 H294327 11.217 2.659 13.349 2.6302 0.7696 -0.3886 +61422TIP3 OH294328 5.931 5.683 16.206 -1.0520 -0.4374 -0.2907 +61422TIP3 H194329 5.918 5.689 16.111 0.5770 0.0750 -0.5073 +61422TIP3 H294330 5.938 5.774 16.235 0.0940 -0.6288 0.0634 +61423TIP3 OH294331 1.931 6.058 10.188 -0.5058 0.0866 0.1132 +61423TIP3 H194332 1.931 6.036 10.094 -1.7479 -1.3287 0.4074 +61423TIP3 H294333 1.998 6.126 10.196 1.4960 -1.5858 -1.3750 +61424TIP3 OH294334 4.457 1.501 13.724 -0.2515 0.5767 -0.0890 +61424TIP3 H194335 4.496 1.589 13.729 -3.7329 2.3431 -0.4583 +61424TIP3 H294336 4.374 1.510 13.772 -1.3489 -2.1335 -1.3117 +61425TIP3 OH294337 8.471 3.006 15.103 -0.4575 0.0041 0.8478 +61425TIP3 H194338 8.556 2.963 15.095 -0.1411 0.5442 1.1936 +61425TIP3 H294339 8.438 2.978 15.188 -0.4539 0.0926 0.8780 +61426TIP3 OH294340 2.169 11.357 9.779 0.2857 -0.2656 -0.5856 +61426TIP3 H194341 2.192 11.380 9.869 -0.5935 2.2310 -0.9052 +61426TIP3 H294342 2.244 11.384 9.727 1.0628 -2.3053 -0.5852 +61427TIP3 OH294343 8.583 0.357 7.747 0.3973 0.0782 0.3690 +61427TIP3 H194344 8.671 0.342 7.782 0.2677 1.7926 1.5800 +61427TIP3 H294345 8.596 0.412 7.670 0.4504 -0.6560 -0.1518 +61428TIP3 OH294346 5.371 4.135 14.173 -0.6070 0.1144 -0.6340 +61428TIP3 H194347 5.336 4.061 14.123 0.0518 -2.7399 2.7283 +61428TIP3 H294348 5.463 4.139 14.147 -0.7371 -0.0016 -1.1220 +61429TIP3 OH294349 2.827 8.289 12.232 0.1533 -0.5816 0.2212 +61429TIP3 H194350 2.759 8.263 12.169 -1.9745 0.9342 1.7454 +61429TIP3 H294351 2.783 8.285 12.317 1.7500 1.2385 1.2015 +61430TIP3 OH294352 5.308 5.087 10.468 0.1903 -0.1868 -0.6073 +61430TIP3 H194353 5.256 5.131 10.536 -0.0651 -0.6024 -0.5329 +61430TIP3 H294354 5.264 5.004 10.454 -0.2259 0.2349 -1.8689 +61431TIP3 OH294355 1.588 3.972 10.286 0.1588 0.0714 0.0398 +61431TIP3 H194356 1.643 3.962 10.363 1.5827 -0.9155 -1.0555 +61431TIP3 H294357 1.643 4.019 10.223 -0.6919 0.1500 -0.6721 +61432TIP3 OH294358 9.154 10.764 7.940 1.2912 0.0958 -0.5573 +61432TIP3 H194359 9.064 10.793 7.950 2.0147 2.2154 0.3847 +61432TIP3 H294360 9.154 10.710 7.861 -0.8493 -0.3165 -0.3205 +61433TIP3 OH294361 6.331 6.823 10.419 -0.1706 -0.1216 0.0718 +61433TIP3 H194362 6.355 6.759 10.486 -0.7173 0.0765 0.4748 +61433TIP3 H294363 6.294 6.772 10.348 -0.1581 -0.2932 0.1877 +61434TIP3 OH294364 2.121 6.730 12.306 0.0906 -0.4714 -0.1072 +61434TIP3 H194365 2.161 6.816 12.314 0.6000 -0.7736 0.8777 +61434TIP3 H294366 2.195 6.669 12.312 -0.1852 -0.9732 -1.4495 +61435TIP3 OH294367 5.678 6.928 14.318 -0.4141 0.0146 -0.2693 +61435TIP3 H194368 5.599 6.950 14.267 -0.4335 1.5355 0.3591 +61435TIP3 H294369 5.729 6.872 14.259 -1.4380 -0.0699 -1.1224 +61436TIP3 OH294370 5.033 11.389 10.563 -0.0255 0.7782 -0.1886 +61436TIP3 H194371 5.079 11.455 10.511 -0.5664 -0.4280 -2.3092 +61436TIP3 H294372 4.948 11.379 10.520 0.2206 -1.6101 -0.2765 +61437TIP3 OH294373 2.547 1.501 14.210 0.1785 0.1614 -0.5200 +61437TIP3 H194374 2.460 1.543 14.209 -0.8398 -1.8094 0.3908 +61437TIP3 H294375 2.566 1.486 14.117 0.1936 1.8024 -0.8206 +61438TIP3 OH294376 8.715 7.754 8.392 -0.0149 -0.2090 -0.2990 +61438TIP3 H194377 8.694 7.733 8.483 0.3539 -1.6539 -0.5064 +61438TIP3 H294378 8.689 7.845 8.381 0.1584 0.0674 1.3159 +61439TIP3 OH294379 5.558 5.238 15.289 0.1750 0.0482 0.3368 +61439TIP3 H194380 5.515 5.310 15.334 0.2338 -0.4379 1.1937 +61439TIP3 H294381 5.651 5.257 15.296 0.2414 2.4490 -3.7109 +61440TIP3 OH294382 0.072 4.371 9.069 -0.9011 0.4901 -0.3164 +61440TIP3 H194383 -0.005 4.314 9.062 -1.6119 1.5051 -1.1346 +61440TIP3 H294384 0.103 4.381 8.979 -2.5252 3.6319 -0.6656 +61441TIP3 OH294385 7.151 0.039 9.899 0.0581 0.3042 -0.2324 +61441TIP3 H194386 7.114 0.110 9.951 -0.2076 -0.0421 0.0538 +61441TIP3 H294387 7.086 0.025 9.830 0.1465 0.3889 -0.3331 +61442TIP3 OH294388 4.206 5.740 10.019 -0.0277 -0.1161 1.0161 +61442TIP3 H194389 4.128 5.701 9.980 0.1263 -0.2884 0.8800 +61442TIP3 H294390 4.250 5.783 9.946 -1.1069 1.8776 1.4382 +61443TIP3 OH294391 6.289 4.760 15.877 -0.0442 0.3623 -0.6119 +61443TIP3 H194392 6.309 4.853 15.866 -0.6298 0.4774 -0.7222 +61443TIP3 H294393 6.194 4.754 15.864 0.1920 -0.4868 -2.3279 +61444TIP3 OH294394 5.869 4.275 7.933 0.2231 0.4434 0.0276 +61444TIP3 H194395 5.848 4.246 8.022 -1.1212 0.1323 -0.3660 +61444TIP3 H294396 5.804 4.342 7.913 1.1710 1.2757 -0.3512 +61445TIP3 OH294397 3.611 8.644 14.258 0.3996 -0.1150 -0.0139 +61445TIP3 H194398 3.688 8.587 14.267 1.0685 0.1408 -2.9341 +61445TIP3 H294399 3.602 8.656 14.163 -4.0567 -1.1985 0.0650 +61446TIP3 OH294400 6.642 4.301 14.248 -0.0200 -0.0726 0.0029 +61446TIP3 H194401 6.581 4.263 14.311 -0.6691 1.2933 0.2336 +61446TIP3 H294402 6.619 4.260 14.165 -1.5298 0.6826 0.0165 +61447TIP3 OH294403 3.201 5.343 8.484 -0.4440 -0.6340 -0.0238 +61447TIP3 H194404 3.286 5.316 8.451 -0.8931 -1.8005 -0.2890 +61447TIP3 H294405 3.145 5.347 8.406 -0.2569 1.7920 -0.1019 +61448TIP3 OH294406 5.065 3.062 14.724 0.0537 -0.1841 -0.5535 +61448TIP3 H194407 5.065 3.140 14.668 -0.0570 -0.5203 -1.0363 +61448TIP3 H294408 5.138 3.075 14.784 0.2833 0.1083 -0.8909 +61449TIP3 OH294409 7.633 6.200 11.645 -0.2659 -0.0184 -0.0109 +61449TIP3 H194410 7.656 6.140 11.716 1.7002 -0.5559 -1.0334 +61449TIP3 H294411 7.623 6.285 11.688 0.7271 -0.3662 0.9721 +61450TIP3 OH294412 9.930 2.194 14.633 -0.2410 0.1660 -0.4097 +61450TIP3 H194413 9.957 2.141 14.558 -0.3644 0.1936 -0.4740 +61450TIP3 H294414 9.834 2.185 14.636 -0.0868 -1.6785 1.0929 +61451TIP3 OH294415 6.310 0.399 11.768 0.4699 0.0031 0.6691 +61451TIP3 H194416 6.307 0.487 11.805 2.0565 0.7963 -0.9619 +61451TIP3 H294417 6.392 0.396 11.719 -1.5479 -0.8220 -3.0146 +61452TIP3 OH294418 8.231 11.276 9.977 0.0266 -0.0406 0.4428 +61452TIP3 H194419 8.159 11.332 9.950 1.6470 1.7992 -0.3088 +61452TIP3 H294420 8.237 11.210 9.908 2.4039 3.0201 -2.6164 +61453TIP3 OH294421 4.970 5.769 13.948 -0.5023 -0.4763 0.4768 +61453TIP3 H194422 4.912 5.767 14.024 -0.4114 -1.9619 0.5405 +61453TIP3 H294423 4.982 5.677 13.924 -0.2297 -0.0666 -1.1175 +61454TIP3 OH294424 4.399 10.758 12.288 0.8973 0.4847 -0.0354 +61454TIP3 H194425 4.339 10.810 12.235 1.2225 -0.3741 -1.3097 +61454TIP3 H294426 4.483 10.803 12.279 1.0485 0.0986 -0.6455 +61455TIP3 OH294427 11.419 11.397 14.623 -0.0650 -0.0115 -0.2460 +61455TIP3 H194428 11.478 11.325 14.643 0.3615 0.6870 1.1113 +61455TIP3 H294429 11.395 11.383 14.531 1.7704 -0.6216 -0.6713 +61456TIP3 OH294430 3.599 7.648 12.497 0.0071 -0.6742 -0.0839 +61456TIP3 H194431 3.691 7.621 12.505 0.7712 2.1374 2.6540 +61456TIP3 H294432 3.588 7.664 12.403 3.0233 0.7977 -0.3425 +61457TIP3 OH294433 3.077 3.232 10.904 -0.6202 -0.3970 0.1047 +61457TIP3 H194434 3.093 3.157 10.847 -1.3972 -0.3291 -0.2231 +61457TIP3 H294435 2.982 3.231 10.919 -0.5889 0.2967 0.4011 +61458TIP3 OH294436 10.098 7.951 12.153 -0.0747 -0.8840 -0.0025 +61458TIP3 H194437 10.084 7.868 12.198 -1.3622 -0.4739 0.3908 +61458TIP3 H294438 10.048 8.015 12.204 0.1024 -0.0431 -0.8489 +61459TIP3 OH294439 11.309 11.246 11.343 0.3616 0.1489 -0.2072 +61459TIP3 H194440 11.373 11.296 11.393 1.1352 -0.9339 -0.0860 +61459TIP3 H294441 11.345 11.242 11.254 -0.0878 0.4643 -0.4098 +61460TIP3 OH294442 5.316 8.137 7.936 -0.2886 -0.1807 -0.6636 +61460TIP3 H194443 5.309 8.233 7.945 -0.2304 -0.3685 2.4054 +61460TIP3 H294444 5.238 8.113 7.886 -0.9338 1.3642 -0.4854 +61461TIP3 OH294445 10.404 1.258 12.942 -0.3501 0.2178 0.4810 +61461TIP3 H194446 10.311 1.252 12.921 -0.6067 -1.0596 1.7607 +61461TIP3 H294447 10.443 1.310 12.872 -1.6780 -0.9279 -1.1528 +61462TIP3 OH294448 8.275 10.111 14.378 -0.2544 0.8118 0.1468 +61462TIP3 H194449 8.186 10.120 14.412 0.0514 0.2127 1.1387 +61462TIP3 H294450 8.268 10.049 14.305 -0.5222 0.1363 0.7422 +61463TIP3 OH294451 8.518 9.256 12.184 0.2597 0.3905 0.1418 +61463TIP3 H194452 8.611 9.251 12.208 0.4200 2.1696 0.0616 +61463TIP3 H294453 8.482 9.172 12.209 2.1104 -0.7560 -0.7726 +61464TIP3 OH294454 4.321 10.493 13.928 -0.0901 -0.4290 -0.3910 +61464TIP3 H194455 4.330 10.572 13.981 -0.6377 0.9178 -2.2437 +61464TIP3 H294456 4.227 10.474 13.928 -0.0809 -0.4840 -0.7839 +61465TIP3 OH294457 0.720 0.865 10.922 0.8175 -0.2408 -0.7153 +61465TIP3 H194458 0.645 0.924 10.931 0.3433 -0.5722 -2.1632 +61465TIP3 H294459 0.787 0.918 10.878 0.6404 -0.5678 -1.3896 +61466TIP3 OH294460 8.625 4.835 9.061 -0.4371 0.1854 0.0854 +61466TIP3 H194461 8.564 4.870 9.125 -0.1637 0.4639 0.2018 +61466TIP3 H294462 8.694 4.902 9.055 -0.6169 0.3155 -0.7291 +61467TIP3 OH294463 3.270 5.226 14.711 0.0529 -0.5745 0.6218 +61467TIP3 H194464 3.331 5.298 14.695 0.7490 -1.2572 0.1231 +61467TIP3 H294465 3.301 5.186 14.792 -0.7297 0.0714 1.2597 +61468TIP3 OH294466 0.022 10.077 9.061 -0.0016 0.2511 -0.5315 +61468TIP3 H194467 0.041 10.030 9.142 -0.5554 1.3315 0.2589 +61468TIP3 H294468 -0.059 10.126 9.080 0.3323 1.1915 -1.4342 +61469TIP3 OH294469 4.998 8.940 14.369 0.7542 0.1746 0.7587 +61469TIP3 H194470 5.090 8.953 14.347 0.6419 -0.9477 -0.4775 +61469TIP3 H294471 4.966 8.879 14.303 -0.9528 0.7659 0.9951 +61470TIP3 OH294472 6.435 9.502 8.141 0.1318 -0.1222 0.1714 +61470TIP3 H194473 6.417 9.594 8.121 -0.2197 0.0237 1.1175 +61470TIP3 H294474 6.530 9.499 8.154 0.3604 -0.2021 -1.3514 +61471TIP3 OH294475 1.833 1.375 8.801 0.0043 -0.4744 0.3966 +61471TIP3 H194476 1.915 1.404 8.760 -1.3324 2.4494 -0.4579 +61471TIP3 H294477 1.841 1.403 8.892 -0.2172 0.3589 0.1762 +61472TIP3 OH294478 6.435 4.655 13.272 0.2710 0.2286 -0.2238 +61472TIP3 H194479 6.480 4.636 13.190 0.9726 1.3176 -0.1123 +61472TIP3 H294480 6.397 4.571 13.299 0.3214 -0.2131 -1.4780 +61473TIP3 OH294481 8.608 9.173 8.069 -0.5607 -0.3425 0.5595 +61473TIP3 H194482 8.526 9.213 8.039 -1.6975 -3.0440 -0.2592 +61473TIP3 H294483 8.675 9.237 8.047 -2.0684 0.5085 -2.1056 +61474TIP3 OH294484 10.835 11.545 10.134 0.4860 -0.8953 0.4516 +61474TIP3 H194485 10.812 11.611 10.200 0.7018 -0.5061 0.1432 +61474TIP3 H294486 10.783 11.468 10.157 -1.9855 0.2715 -0.8267 +61475TIP3 OH294487 6.256 3.861 13.193 -0.6573 0.0241 -0.1929 +61475TIP3 H194488 6.265 3.768 13.209 -1.0405 0.0695 0.2970 +61475TIP3 H294489 6.209 3.867 13.109 -2.5141 -0.2455 0.7908 +61476TIP3 OH294490 9.132 4.457 11.747 -0.2023 0.0784 0.5635 +61476TIP3 H194491 9.227 4.470 11.753 -0.1676 1.0074 -1.4364 +61476TIP3 H294492 9.101 4.529 11.694 -1.7160 -1.5511 -0.8901 +61477TIP3 OH294493 0.383 3.715 14.159 0.0521 0.0998 0.6534 +61477TIP3 H194494 0.417 3.627 14.174 -0.0901 -0.1954 -0.6410 +61477TIP3 H294495 0.295 3.702 14.125 0.4118 0.6920 -0.5413 +61478TIP3 OH294496 10.229 2.950 12.927 -0.3861 0.1317 0.2244 +61478TIP3 H194497 10.294 2.954 12.857 -0.4359 0.0655 0.1746 +61478TIP3 H294498 10.251 2.871 12.976 -0.0174 0.4675 0.6119 +61479TIP3 OH294499 6.471 4.180 14.446 -0.4182 0.7488 0.2860 +61479TIP3 H194500 6.490 4.102 14.498 0.2428 0.2690 -0.6564 +61479TIP3 H294501 6.390 4.214 14.484 -1.5105 -1.1825 -0.1675 +61480TIP3 OH294502 3.459 6.794 13.886 0.2442 -0.5401 0.1270 +61480TIP3 H194503 3.498 6.712 13.854 -0.6741 -0.4995 -1.1695 +61480TIP3 H294504 3.530 6.858 13.882 0.9360 -1.2157 1.0293 +61481TIP3 OH294505 8.857 5.995 12.610 -0.0092 0.1174 0.6025 +61481TIP3 H194506 8.841 5.988 12.516 0.9631 -1.3402 0.5179 +61481TIP3 H294507 8.861 6.089 12.627 2.1060 0.4235 -1.2490 +61482TIP3 OH294508 2.900 4.072 11.152 -0.2715 0.0542 0.1990 +61482TIP3 H194509 2.840 4.001 11.129 -0.1786 0.4533 -1.4702 +61482TIP3 H294510 2.942 4.095 11.069 1.1630 0.7329 1.0802 +61483TIP3 OH294511 4.530 5.142 13.636 -0.1430 -0.0081 -0.1794 +61483TIP3 H194512 4.543 5.156 13.730 -0.2549 0.7909 -0.2712 +61483TIP3 H294513 4.448 5.093 13.630 -0.4626 0.4807 0.1181 +61484TIP3 OH294514 3.796 2.785 14.567 -0.1849 -0.2383 -0.2048 +61484TIP3 H194515 3.734 2.736 14.620 -0.8722 -0.0900 -0.8482 +61484TIP3 H294516 3.774 2.762 14.477 -0.0729 0.7150 -0.4895 +61485TIP3 OH294517 11.041 6.347 13.471 -0.7120 0.4073 0.0971 +61485TIP3 H194518 10.975 6.289 13.507 -0.1729 -0.5518 -0.3945 +61485TIP3 H294519 11.117 6.335 13.527 -0.0571 -0.6553 -0.9623 +61486TIP3 OH294520 5.249 6.594 11.488 -0.2076 0.5403 -0.0237 +61486TIP3 H194521 5.222 6.573 11.577 1.0177 0.5999 0.3822 +61486TIP3 H294522 5.323 6.655 11.499 1.4950 -1.2248 -0.9932 +61487TIP3 OH294523 0.912 8.460 8.141 -0.2781 0.2330 0.4083 +61487TIP3 H194524 0.987 8.471 8.199 -0.1879 -1.2870 0.6327 +61487TIP3 H294525 0.914 8.367 8.116 -1.6827 0.3134 -0.1247 +61488TIP3 OH294526 11.032 6.461 11.907 -0.5393 -0.2812 -0.3481 +61488TIP3 H194527 11.073 6.380 11.876 -1.0771 0.1092 -2.2258 +61488TIP3 H294528 11.104 6.523 11.915 -0.3899 -0.3620 -0.9835 +61489TIP3 OH294529 2.673 8.085 13.502 0.0489 0.5822 -0.5296 +61489TIP3 H194530 2.643 8.053 13.587 0.1640 0.6676 -0.4582 +61489TIP3 H294531 2.653 8.013 13.442 -3.8138 2.0180 -1.2231 +61490TIP3 OH294532 8.698 8.823 14.771 -0.0367 -0.1856 0.1038 +61490TIP3 H194533 8.711 8.757 14.704 3.4916 1.1504 -0.7417 +61490TIP3 H294534 8.758 8.798 14.842 -1.0503 0.3688 1.1935 +61491TIP3 OH294535 11.123 6.226 12.330 0.0337 -0.3693 0.0715 +61491TIP3 H194536 11.172 6.304 12.305 -1.0658 0.4742 0.4602 +61491TIP3 H294537 11.089 6.245 12.417 -1.5578 -0.6183 -0.4518 +61492TIP3 OH294538 2.631 4.454 7.897 -0.1620 0.4647 0.1822 +61492TIP3 H194539 2.549 4.500 7.912 0.1832 0.2285 3.3025 +61492TIP3 H294540 2.698 4.511 7.935 0.9728 -0.0257 -0.9917 +61493TIP3 OH294541 6.529 1.561 8.909 -0.3158 0.1270 0.2631 +61493TIP3 H194542 6.528 1.484 8.853 -1.6464 0.1472 0.2275 +61493TIP3 H294543 6.581 1.535 8.985 1.8429 0.2252 -1.0997 +61494TIP3 OH294544 4.141 8.489 14.120 0.0560 0.0861 -0.0578 +61494TIP3 H194545 4.140 8.484 14.215 0.4237 0.4013 -0.0318 +61494TIP3 H294546 4.218 8.440 14.094 -0.4620 -0.6418 -0.2445 +61495TIP3 OH294547 2.745 8.824 9.861 0.1831 -0.4206 -0.0912 +61495TIP3 H194548 2.698 8.787 9.787 -1.4897 -1.3153 1.3297 +61495TIP3 H294549 2.809 8.756 9.884 -0.2824 -0.7871 0.1518 +61496TIP3 OH294550 3.860 2.262 11.322 -0.0778 0.0715 0.6850 +61496TIP3 H194551 3.878 2.215 11.240 2.9448 1.0031 0.6813 +61496TIP3 H294552 3.765 2.262 11.329 -0.3734 -1.6599 -1.8635 +61497TIP3 OH294553 4.713 0.379 8.561 0.4079 -0.6040 0.2100 +61497TIP3 H194554 4.777 0.429 8.613 -1.3524 0.6563 1.2597 +61497TIP3 H294555 4.696 0.300 8.613 -0.0237 -0.1980 0.6915 +61498TIP3 OH294556 7.617 7.307 14.428 0.0289 -0.0384 -0.0805 +61498TIP3 H194557 7.608 7.399 14.404 1.3629 0.0302 -0.3973 +61498TIP3 H294558 7.679 7.308 14.502 -0.0809 -0.6655 0.0233 +61499TIP3 OH294559 11.191 7.602 8.231 0.5670 -0.2165 0.2680 +61499TIP3 H194560 11.163 7.691 8.249 0.4637 0.2572 -1.9120 +61499TIP3 H294561 11.118 7.548 8.260 0.3891 0.4367 1.0752 +61500TIP3 OH294562 1.779 11.174 14.054 -0.0012 -0.3321 -0.7225 +61500TIP3 H194563 1.727 11.231 14.110 0.3666 -0.7630 0.0682 +61500TIP3 H294564 1.783 11.220 13.970 -1.4581 -0.1853 -0.7327 +61501TIP3 OH294565 8.044 7.136 10.754 0.0928 -0.1340 -0.2432 +61501TIP3 H194566 7.951 7.150 10.771 -0.0202 -1.3058 0.2204 +61501TIP3 H294567 8.089 7.187 10.821 -0.2964 -1.9493 1.4860 +61502TIP3 OH294568 6.857 7.315 15.682 0.0076 -0.2119 -0.3342 +61502TIP3 H194569 6.863 7.396 15.732 -1.5454 0.2617 -0.8504 +61502TIP3 H294570 6.896 7.335 15.597 1.8306 -0.7582 0.3142 +61503TIP3 OH294571 6.495 4.665 15.723 -0.3269 -0.4236 0.0973 +61503TIP3 H194572 6.420 4.686 15.779 -0.8737 -2.5521 0.2546 +61503TIP3 H294573 6.564 4.641 15.784 0.3169 0.9125 -0.0722 +61504TIP3 OH294574 5.236 2.280 9.631 0.2245 0.6851 0.0764 +61504TIP3 H194575 5.179 2.245 9.563 0.7147 1.6641 -0.8686 +61504TIP3 H294576 5.323 2.244 9.611 -0.1368 -1.4616 1.9803 +61505TIP3 OH294577 6.660 4.951 10.365 -0.0239 0.3232 -0.4643 +61505TIP3 H194578 6.668 5.041 10.395 0.8260 -0.4694 1.9802 +61505TIP3 H294579 6.689 4.952 10.274 -0.1608 2.5102 -0.5164 +61506TIP3 OH294580 9.666 2.149 9.832 0.5958 -0.0216 -0.1998 +61506TIP3 H194581 9.606 2.088 9.873 1.2259 1.0847 2.5845 +61506TIP3 H294582 9.740 2.096 9.804 -0.6019 -1.0491 -1.5458 +61507TIP3 OH294583 1.524 1.683 11.899 -0.0615 -0.1947 0.2128 +61507TIP3 H194584 1.452 1.745 11.915 -0.0616 -0.0122 -0.4854 +61507TIP3 H294585 1.485 1.597 11.914 -0.1127 -0.0502 0.9952 +61508TIP3 OH294586 10.763 0.197 10.701 0.3512 0.4944 0.0868 +61508TIP3 H194587 10.729 0.124 10.650 1.4476 2.0449 -3.1631 +61508TIP3 H294588 10.824 0.157 10.764 -0.9391 -1.5111 0.1309 +61509TIP3 OH294589 5.679 6.266 13.484 0.0039 -0.3784 0.5750 +61509TIP3 H194590 5.682 6.173 13.460 -0.7666 0.1891 -2.0623 +61509TIP3 H294591 5.758 6.304 13.447 -0.1880 0.2094 0.7479 +61510TIP3 OH294592 5.433 9.189 12.350 -0.0916 0.2546 -0.4387 +61510TIP3 H194593 5.483 9.148 12.279 -0.5583 -0.9927 -0.0679 +61510TIP3 H294594 5.344 9.158 12.338 0.0648 -1.1351 1.4964 +61511TIP3 OH294595 1.605 3.830 13.831 0.6876 -0.1090 -0.0937 +61511TIP3 H194596 1.602 3.863 13.921 -0.0109 0.2465 -0.2351 +61511TIP3 H294597 1.687 3.782 13.826 0.0322 -1.4536 1.1956 +61512TIP3 OH294598 7.877 0.987 9.510 -0.3431 -0.2517 -0.1845 +61512TIP3 H194599 7.853 0.943 9.592 0.6446 -0.2450 0.1197 +61512TIP3 H294600 7.796 0.988 9.459 -1.4511 1.3658 1.4988 +61513TIP3 OH294601 4.882 0.156 12.288 0.0465 -0.4433 -0.7257 +61513TIP3 H194602 4.895 0.065 12.264 0.2883 -0.7624 0.5655 +61513TIP3 H294603 4.958 0.179 12.341 -0.1617 0.4246 -0.7774 +61514TIP3 OH294604 5.425 11.178 14.863 -0.1222 -0.5978 -0.6212 +61514TIP3 H194605 5.469 11.113 14.809 0.9931 0.2716 -0.7782 +61514TIP3 H294606 5.383 11.126 14.933 0.6682 -1.4863 -0.7837 +61515TIP3 OH294607 0.192 4.115 13.574 -0.3156 -0.2545 0.4117 +61515TIP3 H194608 0.178 4.174 13.649 -1.4178 -0.6048 0.4970 +61515TIP3 H294609 0.115 4.059 13.573 0.8157 -1.8852 0.4778 +61516TIP3 OH294610 0.536 10.274 11.829 -0.2028 -0.3228 -0.4002 +61516TIP3 H194611 0.489 10.242 11.906 1.9674 1.0565 1.6216 +61516TIP3 H294612 0.610 10.213 11.819 0.7823 0.7646 0.0391 +61517TIP3 OH294613 6.806 9.341 12.319 -0.5771 -0.4287 0.2144 +61517TIP3 H194614 6.732 9.306 12.368 -2.6945 0.9683 -1.7898 +61517TIP3 H294615 6.862 9.382 12.385 -2.1971 -0.4726 1.6651 +61518TIP3 OH294616 8.332 10.892 13.443 0.2986 -0.5741 0.4418 +61518TIP3 H194617 8.353 10.932 13.358 0.5703 -1.4113 0.0987 +61518TIP3 H294618 8.395 10.820 13.451 -0.4661 -1.2141 0.8150 +61519TIP3 OH294619 11.422 2.058 8.490 0.0222 -0.0452 0.0048 +61519TIP3 H194620 11.352 2.052 8.556 0.9343 -0.6667 0.9475 +61519TIP3 H294621 11.479 2.128 8.523 1.5849 -1.7056 1.0041 +61520TIP3 OH294622 1.137 0.014 10.874 0.6953 0.4392 -0.0738 +61520TIP3 H194623 1.054 0.046 10.907 -0.8831 -1.9721 -1.3848 +61520TIP3 H294624 1.186 -0.014 10.951 -1.0056 -0.9055 0.5558 +61521TIP3 OH294625 6.463 5.056 11.864 0.3754 -0.0810 -0.5271 +61521TIP3 H194626 6.421 5.017 11.787 0.0733 0.7211 -0.7808 +61521TIP3 H294627 6.521 5.124 11.828 -0.3098 0.7949 -0.0282 +61522TIP3 OH294628 6.319 1.134 10.651 -0.6392 0.2891 -0.2415 +61522TIP3 H194629 6.259 1.155 10.723 -2.4434 -0.4772 -1.4454 +61522TIP3 H294630 6.386 1.079 10.692 -1.5007 0.0518 0.9255 +61523TIP3 OH294631 2.035 9.821 8.428 0.5036 0.1987 -0.3391 +61523TIP3 H194632 1.947 9.859 8.426 0.8870 1.1633 0.3985 +61523TIP3 H294633 2.061 9.828 8.520 0.8212 -1.3548 -0.2807 +61524TIP3 OH294634 7.227 1.926 12.847 -0.2570 0.3024 0.3693 +61524TIP3 H194635 7.218 1.855 12.783 -0.2412 0.9267 -0.3326 +61524TIP3 H294636 7.235 1.881 12.931 -1.4949 -0.4963 0.0805 +61525TIP3 OH294637 1.566 8.011 11.693 -0.8395 -0.0485 -0.2274 +61525TIP3 H194638 1.542 8.091 11.738 -1.2630 -0.1149 -0.3349 +61525TIP3 H294639 1.625 8.040 11.623 -0.7999 0.1416 -0.1139 +61526TIP3 OH294640 3.048 1.169 7.226 0.5764 0.1211 -0.1747 +61526TIP3 H194641 3.104 1.242 7.202 -0.3691 1.7807 2.2812 +61526TIP3 H294642 3.109 1.101 7.257 1.3515 1.0106 0.2832 +61527TIP3 OH294643 8.380 7.152 12.386 0.2567 0.2066 0.1625 +61527TIP3 H194644 8.428 7.156 12.303 -0.0049 0.5131 0.0234 +61527TIP3 H294645 8.348 7.241 12.399 -1.1906 -0.2136 -0.2945 +61528TIP3 OH294646 8.007 9.441 12.592 -0.3652 0.8034 0.1986 +61528TIP3 H194647 8.026 9.348 12.604 0.8510 0.9619 -0.3362 +61528TIP3 H294648 7.914 9.444 12.572 -0.2591 -0.3892 -0.5802 +61529TIP3 OH294649 1.572 6.191 10.615 -0.4546 -0.1435 0.1317 +61529TIP3 H194650 1.653 6.169 10.661 -1.0756 -0.4796 1.1103 +61529TIP3 H294651 1.514 6.117 10.632 -0.3268 -0.8830 -2.2725 +61530TIP3 OH294652 2.739 7.758 12.232 0.2107 -0.1843 -0.3265 +61530TIP3 H194653 2.680 7.832 12.217 -0.0738 -0.4270 -0.4296 +61530TIP3 H294654 2.745 7.752 12.328 -0.8998 -0.9000 -0.2864 +61531TIP3 OH294655 5.655 2.279 13.615 -0.4677 0.2772 0.2878 +61531TIP3 H194656 5.720 2.319 13.557 -2.1243 1.7018 -0.6693 +61531TIP3 H294657 5.600 2.226 13.557 -0.5847 -0.4030 0.9946 +61532TIP3 OH294658 2.804 2.990 9.045 -0.0155 0.0356 -0.3045 +61532TIP3 H194659 2.723 3.036 9.068 0.2966 1.6196 -2.0959 +61532TIP3 H294660 2.872 3.035 9.096 -0.0777 -0.4203 0.1891 +61533TIP3 OH294661 9.675 7.846 14.334 -0.3958 0.3405 -0.3887 +61533TIP3 H194662 9.632 7.831 14.250 -1.5298 1.2862 -0.0035 +61533TIP3 H294663 9.686 7.758 14.371 0.1065 -0.0849 -1.4964 +61534TIP3 OH294664 6.674 6.104 14.896 -0.3451 0.2708 -0.8736 +61534TIP3 H194665 6.732 6.172 14.862 -0.9127 0.5070 -1.4049 +61534TIP3 H294666 6.600 6.152 14.934 0.1881 0.0051 0.5777 +61535TIP3 OH294667 4.569 10.688 14.495 -0.3274 -0.4940 -0.4585 +61535TIP3 H194668 4.555 10.721 14.584 -0.6642 -0.4449 -0.5272 +61535TIP3 H294669 4.571 10.592 14.505 1.5017 -0.4630 -0.1377 +61536TIP3 OH294670 5.480 3.098 14.775 -0.3719 -0.3161 0.0205 +61536TIP3 H194671 5.574 3.093 14.794 0.0395 1.1163 -1.3888 +61536TIP3 H294672 5.455 3.008 14.754 0.3342 -0.9703 1.7688 +61537TIP3 OH294673 8.604 9.187 13.590 -0.6305 -0.5878 0.0386 +61537TIP3 H194674 8.518 9.191 13.631 -1.2111 -1.9100 -0.9675 +61537TIP3 H294675 8.592 9.231 13.505 0.5887 2.2575 1.2142 +61538TIP3 OH294676 4.972 1.084 10.394 -0.1879 0.2461 -0.5473 +61538TIP3 H194677 4.970 1.172 10.357 -0.3938 -0.4284 -2.2181 +61538TIP3 H294678 4.912 1.088 10.468 1.0358 1.9097 0.4273 +61539TIP3 OH294679 6.282 5.938 14.044 0.2231 -0.6154 -0.0616 +61539TIP3 H194680 6.213 5.976 13.990 -0.4416 -1.8208 -0.0868 +61539TIP3 H294681 6.318 5.867 13.991 1.2915 -0.1900 0.0727 +61540TIP3 OH294682 8.280 4.333 11.961 -0.3842 -0.2031 -0.1530 +61540TIP3 H194683 8.363 4.340 12.009 -0.0515 0.5357 -0.8056 +61540TIP3 H294684 8.220 4.389 12.008 0.5415 2.3364 -1.7761 +61541TIP3 OH294685 1.459 9.793 8.763 -0.0061 0.3528 -0.2197 +61541TIP3 H194686 1.414 9.746 8.833 -0.0453 -0.3542 -0.7008 +61541TIP3 H294687 1.501 9.724 8.711 3.3187 1.0303 1.2887 +61542TIP3 OH294688 4.321 11.301 14.669 0.5603 0.3923 0.0375 +61542TIP3 H194689 4.321 11.218 14.622 -0.2543 0.2837 0.2072 +61542TIP3 H294690 4.413 11.319 14.687 0.7551 -0.4173 -0.1035 +61543TIP3 OH294691 11.455 6.816 10.761 -0.3180 0.3283 0.6852 +61543TIP3 H194692 11.406 6.772 10.692 0.6273 1.8661 -1.0585 +61543TIP3 H294693 11.415 6.903 10.767 2.4079 1.8608 -1.2264 +61544TIP3 OH294694 4.520 3.817 12.408 0.2428 0.1791 -0.6506 +61544TIP3 H194695 4.475 3.779 12.333 1.3588 -0.9379 -0.7842 +61544TIP3 H294696 4.464 3.795 12.483 -0.5172 0.6947 -1.0547 +61545TIP3 OH294697 8.927 8.426 8.835 0.4638 0.3004 0.4037 +61545TIP3 H194698 8.966 8.418 8.922 0.7060 1.2089 0.3872 +61545TIP3 H294699 8.994 8.471 8.783 0.1465 0.1589 -0.1346 +61546TIP3 OH294700 8.178 0.477 11.008 0.4987 0.0242 0.6063 +61546TIP3 H194701 8.158 0.401 10.954 1.0200 -0.5887 1.2497 +61546TIP3 H294702 8.248 0.522 10.960 -0.6057 0.7572 -0.3571 +61547TIP3 OH294703 9.644 8.407 9.088 0.4384 -0.1742 -0.2584 +61547TIP3 H194704 9.727 8.423 9.042 -0.1510 -1.0120 -1.6993 +61547TIP3 H294705 9.622 8.491 9.128 2.0210 0.0424 0.2330 +61548TIP3 OH294706 8.382 6.864 13.681 0.2671 0.0543 0.0725 +61548TIP3 H194707 8.336 6.943 13.709 -0.1345 -0.0230 -0.3376 +61548TIP3 H294708 8.474 6.888 13.678 0.1596 0.4671 0.0780 +61549TIP3 OH294709 5.996 10.472 14.082 -0.3883 -0.1078 -0.1554 +61549TIP3 H194710 6.028 10.385 14.103 -0.2730 -0.6560 -2.3755 +61549TIP3 H294711 6.005 10.479 13.987 -0.2351 2.3932 -0.0238 +61550TIP3 OH294712 6.592 5.181 10.485 -0.5370 0.6593 -0.3809 +61550TIP3 H194713 6.591 5.277 10.488 0.2419 0.6697 2.0437 +61550TIP3 H294714 6.545 5.155 10.564 0.6820 -0.9170 -0.1426 +61551TIP3 OH294715 1.141 5.701 12.563 0.3801 -0.2190 0.6886 +61551TIP3 H194716 1.181 5.655 12.636 -1.3460 -0.9293 1.2185 +61551TIP3 H294717 1.215 5.729 12.509 1.6555 -0.1951 2.3764 +61552TIP3 OH294718 3.172 1.144 9.830 -0.2183 0.0079 0.1380 +61552TIP3 H194719 3.239 1.096 9.878 0.0092 0.3019 0.1206 +61552TIP3 H294720 3.089 1.104 9.856 0.1406 -2.8716 -2.6409 +61553TIP3 OH294721 0.782 11.431 10.065 0.2754 0.0354 -0.0621 +61553TIP3 H194722 0.841 11.370 10.109 0.0281 -0.9282 -1.0263 +61553TIP3 H294723 0.825 11.517 10.075 0.4596 -0.2143 1.5998 +61554TIP3 OH294724 5.601 4.096 12.328 -0.0745 -0.3835 0.2226 +61554TIP3 H194725 5.677 4.048 12.295 1.9268 1.7147 1.4840 +61554TIP3 H294726 5.577 4.155 12.257 3.2891 3.0622 1.5828 +61555TIP3 OH294727 7.644 0.930 8.757 0.3004 0.0736 -0.0179 +61555TIP3 H194728 7.720 0.920 8.701 -1.2205 -1.7667 -1.9360 +61555TIP3 H294729 7.579 0.973 8.702 -0.5325 0.2628 1.0704 +61556TIP3 OH294730 7.930 10.376 10.571 0.0193 0.2301 -0.0426 +61556TIP3 H194731 7.853 10.330 10.538 0.8611 -1.5318 0.3299 +61556TIP3 H294732 7.920 10.374 10.666 0.5113 -0.0084 0.0084 +61557TIP3 OH294733 5.949 3.749 13.092 0.1627 0.0474 -0.1796 +61557TIP3 H194734 5.866 3.745 13.140 -0.4552 -2.4680 -1.2924 +61557TIP3 H294735 5.932 3.702 13.010 2.4661 0.1620 -0.7904 +61558TIP3 OH294736 6.548 11.207 13.251 -0.0029 -0.6677 0.3146 +61558TIP3 H194737 6.550 11.211 13.347 -0.9793 1.3941 0.2908 +61558TIP3 H294738 6.464 11.166 13.231 0.4352 -1.5961 0.3225 +61559TIP3 OH294739 6.918 6.376 15.628 0.1525 -0.1784 0.8902 +61559TIP3 H194740 6.902 6.416 15.714 -1.5558 1.7796 -0.2470 +61559TIP3 H294741 6.970 6.441 15.581 -1.0793 -0.0542 -0.3714 +61560TIP3 OH294742 6.007 5.400 16.207 -0.6481 -0.2272 0.2204 +61560TIP3 H194743 5.991 5.493 16.221 -1.3274 -0.4171 0.7469 +61560TIP3 H294744 6.101 5.394 16.186 -0.7495 0.6472 -0.5236 +61561TIP3 OH294745 8.810 9.007 13.288 -0.7273 0.5184 -0.1948 +61561TIP3 H194746 8.872 9.054 13.232 1.3365 -2.2013 -0.3649 +61561TIP3 H294747 8.836 9.031 13.377 2.5229 -2.5557 -0.1178 +61562TIP3 OH294748 3.182 4.283 10.632 0.2358 -0.0969 -0.2679 +61562TIP3 H194749 3.257 4.333 10.601 0.2746 0.7712 1.1221 +61562TIP3 H294750 3.108 4.343 10.623 -0.0259 -0.4065 -0.2078 +61563TIP3 OH294751 6.628 1.081 13.497 0.3835 -0.0163 -0.3388 +61563TIP3 H194752 6.712 1.051 13.529 0.2075 0.9054 1.0405 +61563TIP3 H294753 6.629 1.175 13.509 -0.3919 0.1602 -1.4437 +61564TIP3 OH294754 0.045 7.109 10.011 -0.1948 -0.3988 -0.5914 +61564TIP3 H194755 0.091 7.193 10.012 0.8766 -0.9639 -0.5477 +61564TIP3 H294756 0.095 7.053 10.070 -0.1032 -1.4561 -1.6296 +61565TIP3 OH294757 6.375 5.806 15.440 -0.1757 0.2862 -0.0953 +61565TIP3 H194758 6.340 5.808 15.350 -1.6023 -1.0716 0.3912 +61565TIP3 H294759 6.379 5.898 15.465 0.8223 0.7397 -1.7498 +61566TIP3 OH294760 10.620 4.411 13.510 0.1516 -0.0879 0.3431 +61566TIP3 H194761 10.626 4.322 13.545 0.6519 0.3461 1.4114 +61566TIP3 H294762 10.586 4.463 13.582 0.3398 0.6771 -0.1089 +61567TIP3 OH294763 4.410 4.136 13.977 0.6202 -0.2760 0.3855 +61567TIP3 H194764 4.378 4.050 13.949 -2.0055 1.2839 -1.8688 +61567TIP3 H294765 4.335 4.177 14.020 1.1669 1.6358 -0.3737 +61568TIP3 OH294766 10.856 11.052 11.904 -0.0283 0.2094 0.5692 +61568TIP3 H194767 10.772 11.051 11.858 -0.1460 -1.0339 0.7995 +61568TIP3 H294768 10.882 11.144 11.901 -1.0468 0.5041 -0.1311 +61569TIP3 OH294769 10.056 8.414 12.015 -0.0402 -0.5628 0.3134 +61569TIP3 H194770 10.029 8.342 11.958 -0.3338 0.5814 -1.0652 +61569TIP3 H294771 9.980 8.430 12.071 -0.5303 -0.3875 -0.3785 +61570TIP3 OH294772 4.327 4.205 15.134 -0.0291 -0.2777 0.0203 +61570TIP3 H194773 4.323 4.126 15.081 -0.0059 -1.8385 2.1858 +61570TIP3 H294774 4.287 4.180 15.217 2.5696 1.0390 1.8365 +61571TIP3 OH294775 4.357 4.850 14.656 -0.4692 0.2361 -0.5908 +61571TIP3 H194776 4.342 4.782 14.721 -0.6139 -0.4656 -1.3466 +61571TIP3 H294777 4.451 4.869 14.662 -0.8295 1.7375 1.3152 +61572TIP3 OH294778 5.013 11.031 13.944 0.0026 -0.0773 -0.1700 +61572TIP3 H194779 5.003 11.043 13.849 1.3125 0.9649 -0.2012 +61572TIP3 H294780 5.100 11.065 13.963 -1.2440 2.2268 1.8419 +61573TIP3 OH294781 7.202 2.214 9.476 -0.5773 -0.5678 0.4428 +61573TIP3 H194782 7.272 2.278 9.486 -0.5462 -0.5499 0.1158 +61573TIP3 H294783 7.122 2.267 9.469 -0.4662 -0.5272 -0.6254 +61574TIP3 OH294784 9.300 1.912 13.399 0.3330 -0.2871 0.1181 +61574TIP3 H194785 9.268 1.830 13.435 -0.8119 0.0880 0.0021 +61574TIP3 H294786 9.393 1.914 13.422 0.0394 -0.9145 1.4131 +61575TIP3 OH294787 1.997 8.726 10.388 0.0464 0.0110 0.6723 +61575TIP3 H194788 1.995 8.821 10.398 -2.6649 0.0615 0.2690 +61575TIP3 H294789 2.027 8.712 10.298 -0.7980 0.5365 0.3034 +61576TIP3 OH294790 1.664 0.491 11.429 0.0815 -0.1124 0.0435 +61576TIP3 H194791 1.664 0.586 11.430 -3.3830 0.0032 -0.4123 +61576TIP3 H294792 1.650 0.468 11.337 -1.0352 -0.9680 0.4005 +61577TIP3 OH294793 4.785 7.278 9.185 0.1682 -0.3330 0.0546 +61577TIP3 H194794 4.719 7.256 9.251 -0.1505 -0.9595 -0.4594 +61577TIP3 H294795 4.853 7.211 9.196 0.3782 -0.1143 0.1045 +61578TIP3 OH294796 3.776 8.500 13.273 0.3448 0.3526 -0.1738 +61578TIP3 H194797 3.775 8.448 13.354 0.4080 -1.3635 -1.2268 +61578TIP3 H294798 3.829 8.577 13.295 -1.9654 1.4257 2.2548 +61579TIP3 OH294799 2.317 2.599 14.175 0.0764 -0.3049 -0.2171 +61579TIP3 H194800 2.356 2.512 14.159 -1.4241 -1.0023 -0.2444 +61579TIP3 H294801 2.372 2.638 14.243 0.8969 -1.1880 -0.3468 +61580TIP3 OH294802 1.925 4.844 14.192 -0.4040 -0.6740 0.1620 +61580TIP3 H194803 2.001 4.807 14.147 -1.4311 -2.1854 -0.3989 +61580TIP3 H294804 1.883 4.899 14.127 -0.3180 -0.5866 0.1787 +61581TIP3 OH294805 1.524 3.435 14.293 -0.0245 -0.4335 0.1340 +61581TIP3 H194806 1.456 3.503 14.288 -1.2588 -1.6085 0.4751 +61581TIP3 H294807 1.601 3.481 14.327 -0.4978 1.0309 -0.6818 +61582TIP3 OH294808 7.816 10.135 11.495 0.2529 -0.6104 -0.4950 +61582TIP3 H194809 7.876 10.077 11.449 0.0179 -0.8622 -0.4892 +61582TIP3 H294810 7.769 10.077 11.556 1.2731 -0.1244 0.8101 +61583TIP3 OH294811 11.316 1.966 12.671 -0.1422 -0.6773 -0.0357 +61583TIP3 H194812 11.377 2.023 12.625 -1.2270 0.0392 -0.6306 +61583TIP3 H294813 11.257 2.026 12.717 0.3787 -1.3636 1.6256 +61584TIP3 OH294814 6.710 8.749 13.266 0.8349 -0.6562 0.6257 +61584TIP3 H194815 6.789 8.780 13.222 0.9995 -1.0957 0.6061 +61584TIP3 H294816 6.649 8.730 13.195 0.0045 1.4923 0.6929 +61585TIP3 OH294817 3.868 8.100 10.814 -0.1575 -0.2879 0.4924 +61585TIP3 H194818 3.905 8.015 10.838 -0.4475 0.1416 2.6732 +61585TIP3 H294819 3.773 8.087 10.822 -0.2558 -0.0582 -0.2682 +61586TIP3 OH294820 5.805 2.625 10.866 0.0880 0.0466 -0.3694 +61586TIP3 H194821 5.755 2.552 10.901 -1.1147 1.5660 1.2643 +61586TIP3 H294822 5.838 2.671 10.943 -1.4780 2.7361 -1.1549 +61587TIP3 OH294823 11.489 1.402 15.064 -0.0032 -0.2231 -0.3508 +61587TIP3 H194824 11.437 1.323 15.083 -1.4728 -0.1981 -3.5778 +61587TIP3 H294825 11.437 1.474 15.100 0.2050 -0.5468 0.6091 +61588TIP3 OH294826 6.714 2.882 12.492 -1.0350 0.0380 0.4187 +61588TIP3 H194827 6.748 2.842 12.412 1.2393 0.1271 1.2848 +61588TIP3 H294828 6.733 2.818 12.561 0.0347 1.3225 1.3669 +61589TIP3 OH294829 1.115 10.103 8.465 0.1277 -0.0058 0.4085 +61589TIP3 H194830 1.021 10.087 8.462 -0.2218 1.3884 2.0227 +61589TIP3 H294831 1.130 10.136 8.554 2.0186 0.4928 -0.0652 +61590TIP3 OH294832 3.155 9.261 10.485 0.0637 -0.0804 -0.4676 +61590TIP3 H194833 3.158 9.327 10.415 1.0367 0.8484 0.4306 +61590TIP3 H294834 3.190 9.306 10.562 0.6480 -1.6200 0.1900 +61591TIP3 OH294835 0.002 7.058 14.883 -0.3190 0.3043 0.2756 +61591TIP3 H194836 -0.061 6.998 14.924 0.3259 0.6552 1.8425 +61591TIP3 H294837 0.066 7.076 14.951 -0.3712 2.6346 -0.1988 +61592TIP3 OH294838 8.484 7.312 14.629 -0.2690 -0.0807 -0.4929 +61592TIP3 H194839 8.471 7.279 14.718 -0.4478 1.3774 0.0455 +61592TIP3 H294840 8.562 7.368 14.634 0.5083 -1.0038 -1.5579 +61593TIP3 OH294841 1.994 2.774 14.323 0.0015 -0.3868 -0.6205 +61593TIP3 H194842 1.977 2.812 14.237 -0.7696 -1.1395 -0.8154 +61593TIP3 H294843 1.968 2.682 14.314 -0.8198 -0.2986 0.6234 +61594TIP3 OH294844 4.395 0.035 12.965 0.4274 0.0452 0.8011 +61594TIP3 H194845 4.370 -0.039 13.021 -0.2258 -0.1268 0.2930 +61594TIP3 H294846 4.483 0.015 12.936 0.9691 0.3561 2.1290 +61595TIP3 OH294847 11.514 5.868 14.624 0.2345 -0.2247 -0.8630 +61595TIP3 H194848 11.471 5.927 14.686 0.5829 -0.1987 -0.6430 +61595TIP3 H294849 11.574 5.817 14.678 1.2890 0.4969 -1.3358 +61596TIP3 OH294850 6.757 10.276 13.582 -0.3072 0.4409 0.5371 +61596TIP3 H194851 6.732 10.190 13.548 0.0748 0.5915 -0.1460 +61596TIP3 H294852 6.775 10.329 13.504 -1.5969 1.4781 0.9036 +61597TIP3 OH294853 4.362 10.493 11.046 0.4478 0.3511 -1.0216 +61597TIP3 H194854 4.314 10.486 10.963 -0.9670 0.1737 -0.2215 +61597TIP3 H294855 4.424 10.564 11.032 -0.2091 0.7478 -2.0327 +61598TIP3 OH294856 4.253 2.682 9.199 -0.5500 -0.4445 -0.2693 +61598TIP3 H194857 4.348 2.671 9.207 -0.4687 -1.0122 -1.6989 +61598TIP3 H294858 4.225 2.713 9.285 0.7852 -1.2899 0.5129 +61599TIP3 OH294859 10.797 11.098 8.210 -0.6019 0.6464 -0.9459 +61599TIP3 H194860 10.782 11.081 8.117 1.7089 0.1558 -1.2889 +61599TIP3 H294861 10.716 11.069 8.253 -1.5823 0.5819 -2.7590 +61600TIP3 OH294862 0.896 6.052 13.060 -0.1531 0.0777 0.1518 +61600TIP3 H194863 0.863 6.030 13.148 1.5144 2.8549 1.6197 +61600TIP3 H294864 0.857 5.986 13.003 -1.2511 -1.9261 2.9704 +61601TIP3 OH294865 2.419 0.131 10.754 -0.0859 -0.5831 -0.1377 +61601TIP3 H194866 2.408 0.118 10.848 0.1040 -0.1637 -0.0539 +61601TIP3 H294867 2.365 0.207 10.734 -0.4016 -0.8801 -0.4347 +61602TIP3 OH294868 3.115 5.685 13.438 -0.0855 0.8161 -0.0390 +61602TIP3 H194869 3.098 5.735 13.518 -0.7231 0.3655 0.1130 +61602TIP3 H294870 3.196 5.722 13.404 -0.4864 1.8817 0.1286 +61603TIP3 OH294871 6.714 9.739 8.483 -0.3309 0.9503 0.2646 +61603TIP3 H194872 6.780 9.800 8.450 -1.3423 1.3240 -1.1384 +61603TIP3 H294873 6.648 9.794 8.525 -0.4710 0.6910 0.3915 +61604TIP3 OH294874 5.153 7.259 8.402 -0.3212 0.1909 -0.3403 +61604TIP3 H194875 5.224 7.288 8.346 -0.2458 1.0138 0.1701 +61604TIP3 H294876 5.167 7.304 8.485 -1.2240 0.0837 -0.1129 +61605TIP3 OH294877 9.124 9.550 14.450 -0.3577 -0.1471 -0.5671 +61605TIP3 H194878 9.210 9.531 14.486 -0.0980 -2.2475 -2.1496 +61605TIP3 H294879 9.139 9.566 14.357 -1.7260 -1.0343 -0.9647 +61606TIP3 OH294880 8.937 5.267 10.880 -0.4265 -0.1563 0.3800 +61606TIP3 H194881 8.849 5.229 10.892 -0.3830 0.1073 1.6889 +61606TIP3 H294882 8.979 5.210 10.816 -1.3501 -0.6417 0.1874 +61607TIP3 OH294883 4.649 4.097 12.714 -0.1139 -0.4796 0.1635 +61607TIP3 H194884 4.622 4.062 12.630 -0.9566 -2.4172 1.1706 +61607TIP3 H294885 4.576 4.078 12.773 0.6497 0.3724 1.4564 +61608TIP3 OH294886 5.758 10.882 10.372 -0.7126 0.3617 0.6299 +61608TIP3 H194887 5.696 10.952 10.355 -0.0568 1.0356 0.9271 +61608TIP3 H294888 5.785 10.896 10.463 -0.6478 -0.3322 0.7209 +61609TIP3 OH294889 8.517 9.317 13.927 -0.1184 0.3494 0.0876 +61609TIP3 H194890 8.573 9.395 13.918 1.3102 -0.6126 0.2063 +61609TIP3 H294891 8.490 9.297 13.837 -0.8569 1.2170 0.1051 +61610TIP3 OH294892 1.664 0.927 14.582 0.4070 -0.2693 -0.0116 +61610TIP3 H194893 1.686 0.849 14.533 2.4406 0.1531 0.1404 +61610TIP3 H294894 1.574 0.947 14.558 0.5074 -1.5454 -1.5354 +61611TIP3 OH294895 6.581 2.661 8.730 0.4306 -0.1644 -0.1252 +61611TIP3 H194896 6.548 2.575 8.757 1.0629 -0.5049 -0.4183 +61611TIP3 H294897 6.538 2.677 8.645 -1.6535 0.9627 1.0547 +61612TIP3 OH294898 2.920 4.800 12.962 0.1410 -0.0359 -0.2425 +61612TIP3 H194899 2.866 4.772 13.036 -1.1402 0.4098 -0.9760 +61612TIP3 H294900 2.857 4.817 12.891 1.2987 -0.0822 -1.3191 +61613TIP3 OH294901 6.315 3.989 8.259 0.4506 -0.0231 -0.3568 +61613TIP3 H194902 6.312 4.036 8.176 2.8433 -2.1430 -1.7658 +61613TIP3 H294903 6.360 4.049 8.319 2.4835 -0.0162 -1.8075 +61614TIP3 OH294904 6.803 0.467 13.102 -0.0789 -0.6676 0.4829 +61614TIP3 H194905 6.840 0.385 13.134 -1.4611 -0.8233 1.7699 +61614TIP3 H294906 6.810 0.527 13.175 -0.4262 -0.0793 0.0396 +61615TIP3 OH294907 10.051 7.662 14.542 0.6058 0.3040 -0.0857 +61615TIP3 H194908 10.056 7.673 14.447 0.9648 -0.7813 -0.2027 +61615TIP3 H294909 9.977 7.717 14.569 -1.1223 -1.3025 -1.3145 +61616TIP3 OH294910 8.109 8.899 12.623 0.1545 -0.3552 0.3795 +61616TIP3 H194911 8.021 8.876 12.595 0.1349 -1.6865 1.4567 +61616TIP3 H294912 8.117 8.863 12.711 1.3076 0.9409 0.8532 +61617TIP3 OH294913 1.741 4.953 12.144 -0.3545 -0.6908 0.0646 +61617TIP3 H194914 1.739 4.858 12.151 -0.6718 -0.8300 -1.5369 +61617TIP3 H294915 1.834 4.974 12.136 -0.3638 -1.2321 -2.8944 +61618TIP3 OH294916 0.770 3.542 14.124 0.0443 0.1314 0.4057 +61618TIP3 H194917 0.768 3.623 14.175 -1.5480 -0.5240 1.4615 +61618TIP3 H294918 0.726 3.564 14.041 -0.5307 0.3195 0.7562 +61619TIP3 OH294919 0.516 5.118 8.478 -0.2544 0.0365 -0.1147 +61619TIP3 H194920 0.565 5.040 8.506 -2.8054 -1.0520 1.7426 +61619TIP3 H294921 0.457 5.086 8.410 -0.4327 0.6356 -0.2459 +61620TIP3 OH294922 5.131 1.440 13.693 -0.2167 0.3988 -0.0353 +61620TIP3 H194923 5.124 1.350 13.726 -1.1388 -0.1769 -1.6491 +61620TIP3 H294924 5.092 1.494 13.761 -0.5270 -0.5415 0.5468 +61621TIP3 OH294925 6.497 4.655 14.102 0.4419 0.1914 -0.9583 +61621TIP3 H194926 6.426 4.707 14.140 -0.3391 -0.5340 -1.3901 +61621TIP3 H294927 6.460 4.618 14.022 1.1850 -0.5102 -0.9941 +61622TIP3 OH294928 1.969 9.125 13.673 -0.1336 -0.4158 0.0078 +61622TIP3 H194929 1.935 9.051 13.622 0.6670 -0.8840 0.1330 +61622TIP3 H294930 1.981 9.195 13.609 -1.6041 -0.1261 0.0091 +61623TIP3 OH294931 1.422 7.073 9.562 -0.2818 -0.3814 -0.3704 +61623TIP3 H194932 1.435 7.145 9.624 0.0408 -0.9404 0.2301 +61623TIP3 H294933 1.493 7.011 9.582 0.1010 -0.3704 -1.6065 +61624TIP3 OH294934 2.995 7.355 11.098 0.4042 0.2700 0.2376 +61624TIP3 H194935 2.971 7.288 11.035 1.6480 1.3728 -1.4999 +61624TIP3 H294936 3.090 7.346 11.108 0.5490 1.5442 0.1933 +61625TIP3 OH294937 1.944 10.816 9.299 0.5312 0.0567 -0.0416 +61625TIP3 H194938 1.951 10.729 9.260 1.4375 -0.0403 0.3149 +61625TIP3 H294939 1.962 10.803 9.392 0.0068 0.5296 0.1354 +61626TIP3 OH294940 0.630 0.586 10.956 0.6347 -0.1316 -0.6113 +61626TIP3 H194941 0.652 0.679 10.948 -2.0411 0.5025 -1.7953 +61626TIP3 H294942 0.628 0.554 10.866 0.0250 -0.9458 -0.3224 +61627TIP3 OH294943 2.140 3.043 11.077 0.1300 0.6400 -0.4545 +61627TIP3 H194944 2.104 3.110 11.135 0.8032 0.4851 0.1673 +61627TIP3 H294945 2.078 3.038 11.004 -1.3615 0.0307 0.7930 +61628TIP3 OH294946 6.269 4.260 8.531 -0.0033 0.3156 -0.1808 +61628TIP3 H194947 6.192 4.243 8.476 0.7865 0.1488 -1.2586 +61628TIP3 H294948 6.344 4.238 8.476 0.8123 -1.9646 1.6727 +61629TIP3 OH294949 8.746 4.687 15.786 -0.0995 -0.1188 0.1985 +61629TIP3 H194950 8.727 4.774 15.820 0.3259 -0.8101 2.3296 +61629TIP3 H294951 8.660 4.651 15.762 -0.5934 -0.0393 1.7228 +61630TIP3 OH294952 5.355 0.324 13.048 0.3824 0.5144 -0.1912 +61630TIP3 H194953 5.297 0.257 13.010 1.1485 0.8608 -2.0902 +61630TIP3 H294954 5.325 0.333 13.138 0.2921 -2.4275 0.1684 +61631TIP3 OH294955 8.279 5.271 14.823 0.4883 0.4429 0.5250 +61631TIP3 H194956 8.213 5.324 14.779 0.3616 0.9042 1.2598 +61631TIP3 H294957 8.334 5.238 14.752 -2.1778 -2.3455 -0.5116 +61632TIP3 OH294958 7.928 5.036 11.190 -0.3193 -0.1227 -0.2777 +61632TIP3 H194959 7.926 5.031 11.094 -1.0137 -1.7347 -0.2041 +61632TIP3 H294960 7.839 5.062 11.214 -0.6405 -1.3739 -0.0254 +61633TIP3 OH294961 5.265 10.373 13.797 0.2210 -0.3404 -0.3724 +61633TIP3 H194962 5.193 10.408 13.745 -0.4362 -0.2967 0.5506 +61633TIP3 H294963 5.237 10.284 13.821 -0.9165 0.6655 2.4743 +61634TIP3 OH294964 1.115 2.298 14.995 0.2153 -0.3571 0.0692 +61634TIP3 H194965 1.080 2.235 15.058 -0.5988 1.1160 1.1559 +61634TIP3 H294966 1.060 2.288 14.918 -2.1785 1.3237 1.4494 +61635TIP3 OH294967 10.823 0.192 14.342 0.1147 -0.0713 -0.3016 +61635TIP3 H194968 10.896 0.244 14.376 0.6830 -2.9023 3.4943 +61635TIP3 H294969 10.865 0.126 14.286 0.0437 0.1676 -0.6430 +61636TIP3 OH294970 3.327 1.713 12.127 -0.0401 -0.0452 0.4702 +61636TIP3 H194971 3.321 1.650 12.056 1.3164 -0.4082 0.6589 +61636TIP3 H294972 3.236 1.733 12.149 -0.4752 -0.7898 -0.5890 +61637TIP3 OH294973 3.912 1.584 11.641 0.1414 0.1357 0.2401 +61637TIP3 H194974 3.860 1.504 11.640 0.8705 -0.3530 -1.4974 +61637TIP3 H294975 3.970 1.574 11.717 1.2513 -1.7138 -0.7764 +61638TIP3 OH294976 11.228 4.299 15.286 -0.1400 0.2943 -0.0259 +61638TIP3 H194977 11.292 4.253 15.340 -0.2022 -0.1216 -0.3064 +61638TIP3 H294978 11.207 4.238 15.215 1.5926 1.6046 -1.8158 +61639TIP3 OH294979 6.625 8.619 12.344 0.0625 0.0373 -0.4262 +61639TIP3 H194980 6.641 8.643 12.253 1.3104 0.0703 -0.2137 +61639TIP3 H294981 6.560 8.683 12.374 -0.5149 -0.1005 -1.3372 +61640TIP3 OH294982 8.237 10.801 14.779 -0.1520 -0.2282 -0.4483 +61640TIP3 H194983 8.320 10.822 14.821 -1.5968 0.1627 2.3984 +61640TIP3 H294984 8.208 10.720 14.821 -0.7757 -0.9087 -2.1028 +61641TIP3 OH294985 5.964 7.209 13.997 0.0952 -0.2961 -0.2789 +61641TIP3 H194986 5.992 7.178 13.911 -0.0202 -1.0489 -0.0504 +61641TIP3 H294987 5.873 7.178 14.005 -0.4685 1.1833 -0.5672 +61642TIP3 OH294988 3.745 3.094 15.105 0.2144 0.0885 -0.0521 +61642TIP3 H194989 3.664 3.145 15.096 0.1675 -0.0100 -0.1898 +61642TIP3 H294990 3.716 3.010 15.142 0.1678 -0.1894 -0.7049 +61643TIP3 OH294991 2.340 5.364 9.324 -0.3836 0.0275 -1.0295 +61643TIP3 H194992 2.425 5.340 9.363 -0.5381 1.0296 -0.0376 +61643TIP3 H294993 2.362 5.426 9.254 -0.4200 2.6373 1.1270 +61644TIP3 OH294994 7.859 2.819 13.806 0.0653 -0.4283 0.0521 +61644TIP3 H194995 7.780 2.872 13.809 0.4316 0.1608 -0.4363 +61644TIP3 H294996 7.899 2.832 13.892 -0.9556 -1.6845 0.7537 +61645TIP3 OH294997 6.171 5.224 13.033 -0.4975 -1.2020 -0.2201 +61645TIP3 H194998 6.130 5.311 13.035 1.7173 -0.0985 -0.3993 +61645TIP3 H294999 6.208 5.212 13.120 -1.5391 -2.3946 0.0909 +61646TIP3 OH295000 3.140 1.641 9.212 -0.2053 0.3658 0.0277 +61646TIP3 H195001 3.121 1.684 9.295 1.8519 1.9048 -0.2275 +61646TIP3 H295002 3.174 1.710 9.156 0.6563 -1.0905 -1.3344 +61647TIP3 OH295003 6.001 7.056 13.766 -0.1569 -0.3181 0.2838 +61647TIP3 H195004 6.096 7.064 13.777 0.0866 0.2734 -1.7760 +61647TIP3 H295005 5.990 7.017 13.679 -1.7801 1.5041 -0.4199 +61648TIP3 OH295006 8.848 2.933 13.636 -0.1684 0.0281 0.1615 +61648TIP3 H195007 8.782 2.939 13.706 0.4216 0.8763 0.6687 +61648TIP3 H295008 8.806 2.881 13.568 -1.6908 1.2003 0.1323 +61649TIP3 OH295009 11.198 5.961 12.628 0.4575 0.1006 -0.0097 +61649TIP3 H195010 11.228 5.950 12.538 -0.6318 0.2337 -0.4116 +61649TIP3 H295011 11.232 6.046 12.655 0.7027 0.1044 -0.3346 +61650TIP3 OH295012 1.779 8.691 14.163 -0.5133 0.2829 0.1079 +61650TIP3 H195013 1.712 8.663 14.100 0.3886 -0.9804 -0.3368 +61650TIP3 H295014 1.838 8.745 14.111 -0.3903 0.1751 0.1350 +61651TIP3 OH295015 0.521 2.266 11.985 -0.4651 -0.9846 0.3101 +61651TIP3 H195016 0.451 2.203 11.967 -1.3142 -0.9089 2.8755 +61651TIP3 H295017 0.580 2.219 12.044 0.2347 -0.1771 0.2686 +61652TIP3 OH295018 3.211 4.538 11.290 0.0602 0.0354 0.2417 +61652TIP3 H195019 3.250 4.549 11.377 0.3347 -0.2598 0.1592 +61652TIP3 H295020 3.118 4.522 11.308 0.5378 -2.8299 0.6885 +61653TIP3 OH295021 8.278 0.991 9.924 0.0672 0.2369 0.0612 +61653TIP3 H195022 8.214 1.049 9.883 -0.4120 -0.8611 -0.8050 +61653TIP3 H295023 8.291 0.921 9.860 1.2287 -0.1952 0.7420 +61654TIP3 OH295024 9.474 3.724 11.323 -0.2374 0.5703 -0.0104 +61654TIP3 H195025 9.486 3.774 11.242 1.8799 -0.4177 -0.3916 +61654TIP3 H295026 9.394 3.759 11.362 -0.6489 1.9074 -1.9177 +61655TIP3 OH295027 4.211 7.964 13.568 -0.0222 -0.1875 -0.1683 +61655TIP3 H195028 4.183 8.044 13.523 1.1502 -0.5007 -1.5687 +61655TIP3 H295029 4.132 7.911 13.575 -0.3585 0.0869 -1.4971 +61656TIP3 OH295030 5.621 6.366 15.261 0.0392 -0.0703 0.7393 +61656TIP3 H195031 5.652 6.447 15.302 -0.9686 0.8736 -0.2822 +61656TIP3 H295032 5.653 6.296 15.318 -0.2369 1.1170 2.4305 +61657TIP3 OH295033 3.261 1.244 9.558 0.0173 -0.0469 0.2892 +61657TIP3 H195034 3.260 1.335 9.529 -0.4118 0.1693 0.9540 +61657TIP3 H295035 3.255 1.249 9.653 0.0627 -0.7696 0.3369 +61658TIP3 OH295036 6.043 6.295 10.462 -0.4313 0.3374 -0.3179 +61658TIP3 H195037 6.052 6.284 10.557 -1.1756 -1.2451 -0.4046 +61658TIP3 H295038 6.120 6.345 10.437 0.1700 0.1379 1.0262 +61659TIP3 OH295039 8.435 8.572 11.869 0.3412 0.3902 -0.4360 +61659TIP3 H195040 8.378 8.626 11.923 -0.9140 -1.1977 -0.1014 +61659TIP3 H295041 8.512 8.556 11.923 -1.3195 -2.0347 1.4689 +61660TIP3 OH295042 10.286 5.135 14.201 -0.7959 0.3087 0.0020 +61660TIP3 H195043 10.295 5.043 14.226 0.3344 0.4039 -0.0151 +61660TIP3 H295044 10.372 5.173 14.216 -1.4677 1.5744 0.8185 +61661TIP3 OH295045 3.567 6.461 10.716 -0.0452 0.1906 0.1140 +61661TIP3 H195046 3.650 6.421 10.740 0.0989 1.2048 1.4524 +61661TIP3 H295047 3.588 6.520 10.644 0.2299 -0.1692 -0.1015 +61662TIP3 OH295048 4.064 10.733 12.441 -0.1778 -0.0239 0.4924 +61662TIP3 H195049 3.976 10.736 12.478 0.5380 -0.5755 2.3337 +61662TIP3 H295050 4.122 10.748 12.515 1.2831 1.5368 -0.8825 +61663TIP3 OH295051 10.156 1.044 10.340 0.2642 -0.3448 0.1669 +61663TIP3 H195052 10.067 1.070 10.364 0.5276 -0.8652 1.8172 +61663TIP3 H295053 10.154 1.036 10.245 -1.1947 0.5630 0.0937 +61664TIP3 OH295054 8.793 4.593 12.399 -0.3333 -0.2416 -0.0241 +61664TIP3 H195055 8.855 4.534 12.356 -0.7087 0.1426 -1.1479 +61664TIP3 H295056 8.767 4.654 12.330 -1.9700 -0.4111 0.4012 +61665TIP3 OH295057 10.935 8.284 13.497 0.1368 0.3812 0.5405 +61665TIP3 H195058 10.871 8.291 13.426 0.2591 -1.6981 0.1631 +61665TIP3 H295059 11.019 8.304 13.456 0.1003 0.0440 0.2969 +61666TIP3 OH295060 2.108 4.750 13.629 -0.0611 0.0833 -0.6060 +61666TIP3 H195061 2.013 4.742 13.623 -0.3849 0.6783 2.4970 +61666TIP3 H295062 2.137 4.666 13.666 0.0850 1.3463 2.3368 +61667TIP3 OH295063 2.868 11.090 8.030 0.3523 0.3414 0.3070 +61667TIP3 H195064 2.877 11.029 7.956 0.3336 0.5035 0.1710 +61667TIP3 H295065 2.894 11.175 7.995 -1.8401 0.8828 -0.1748 +61668TIP3 OH295066 8.511 10.883 10.193 -0.2676 -0.4034 -0.4882 +61668TIP3 H195067 8.486 10.969 10.158 2.3163 0.3984 -0.6075 +61668TIP3 H295068 8.465 10.877 10.276 -1.7719 0.3559 -1.2265 +61669TIP3 OH295069 6.816 3.795 12.945 -0.0687 0.5959 -0.0987 +61669TIP3 H195070 6.824 3.703 12.918 0.4264 0.7947 -0.6373 +61669TIP3 H295071 6.730 3.799 12.988 0.7594 -0.5802 1.7961 +61670TIP3 OH295072 9.222 5.679 14.439 -0.5704 -0.4640 0.1999 +61670TIP3 H195073 9.256 5.757 14.395 -2.9553 0.1697 -0.7039 +61670TIP3 H295074 9.208 5.616 14.369 0.5206 -1.4180 0.8125 +61671TIP3 OH295075 7.421 6.782 9.753 0.1812 0.3930 -0.4043 +61671TIP3 H195076 7.350 6.720 9.768 -0.2143 0.8457 -0.3842 +61671TIP3 H295077 7.406 6.815 9.664 -0.0579 1.0181 -0.1441 +61672TIP3 OH295078 7.248 0.849 10.484 0.8598 -0.1377 0.3465 +61672TIP3 H195079 7.175 0.856 10.545 -1.3413 0.4162 -2.1565 +61672TIP3 H295080 7.311 0.915 10.514 0.6862 -1.0069 2.8814 +61673TIP3 OH295081 7.911 4.426 15.430 -0.3309 -0.1600 0.8419 +61673TIP3 H195082 7.983 4.397 15.485 -0.3480 0.8423 1.4135 +61673TIP3 H295083 7.953 4.460 15.350 0.1718 3.2575 2.3600 +61674TIP3 OH295084 10.692 9.050 12.558 0.1646 -0.3521 0.1228 +61674TIP3 H195085 10.628 9.109 12.517 1.3204 1.2720 0.5772 +61674TIP3 H295086 10.725 8.998 12.485 -0.8140 -0.4048 -0.3095 +61675TIP3 OH295087 2.040 5.484 13.053 -0.1695 -0.2882 -0.1261 +61675TIP3 H195088 1.950 5.510 13.074 -0.2669 0.3910 -1.2940 +61675TIP3 H295089 2.094 5.546 13.102 -0.3515 -0.0169 -0.2672 +61676TIP3 OH295090 8.079 9.025 12.363 -0.2758 0.1383 -0.8760 +61676TIP3 H195091 8.133 9.099 12.337 -1.4064 1.7415 1.0897 +61676TIP3 H295092 8.126 8.985 12.437 -1.1839 0.8542 0.1120 +61677TIP3 OH295093 6.587 8.610 11.839 -0.4024 0.4173 -0.1260 +61677TIP3 H195094 6.537 8.590 11.760 -0.8793 -0.5254 0.3926 +61677TIP3 H295095 6.675 8.578 11.821 -0.7951 -0.8753 0.1356 +61678TIP3 OH295096 3.171 10.699 11.471 -0.1967 -0.0857 0.0893 +61678TIP3 H195097 3.099 10.640 11.448 -1.7290 2.2554 -1.5050 +61678TIP3 H295098 3.136 10.752 11.543 0.0095 0.8810 -0.5086 +61679TIP3 OH295099 2.381 2.711 15.428 -0.3012 0.0701 0.4086 +61679TIP3 H195100 2.306 2.769 15.412 0.7541 1.0113 -1.5412 +61679TIP3 H295101 2.346 2.641 15.483 -2.8973 -0.1599 -1.3596 +61680TIP3 OH295102 7.930 0.841 9.234 -0.0753 -0.2547 0.2396 +61680TIP3 H195103 7.893 0.896 9.165 -2.0420 -0.7558 0.8229 +61680TIP3 H295104 7.908 0.887 9.315 -0.6588 -1.2757 0.6711 +61681TIP3 OH295105 4.481 3.261 14.151 -0.1432 -0.3243 0.7205 +61681TIP3 H195106 4.463 3.332 14.090 0.6163 -1.3728 -0.7732 +61681TIP3 H295107 4.575 3.266 14.168 -0.2845 -0.2647 1.5361 +61682TIP3 OH295108 10.738 4.564 14.418 0.2316 0.4818 -0.6340 +61682TIP3 H195109 10.768 4.531 14.334 0.2992 -0.1998 -0.3488 +61682TIP3 H295110 10.814 4.553 14.476 0.4103 1.5739 -0.6388 +61683TIP3 OH295111 6.218 4.040 10.965 0.3681 0.2240 -0.0985 +61683TIP3 H195112 6.279 3.995 11.024 -0.9395 -0.0902 1.0706 +61683TIP3 H295113 6.271 4.065 10.890 1.3448 -2.5360 -0.4297 +61684TIP3 OH295114 8.307 3.708 8.588 -0.3243 -0.7077 -0.2238 +61684TIP3 H195115 8.278 3.618 8.575 -2.5342 -0.0706 -0.0564 +61684TIP3 H295116 8.254 3.759 8.527 -0.5745 0.7044 1.1241 +61685TIP3 OH295117 1.503 4.773 14.646 0.0807 0.3707 -0.0062 +61685TIP3 H195118 1.568 4.819 14.700 1.1825 -1.5664 0.4170 +61685TIP3 H295119 1.424 4.772 14.700 0.6475 -0.0020 0.8313 +61686TIP3 OH295120 5.279 2.702 13.607 -0.2429 0.4038 -0.4606 +61686TIP3 H195121 5.350 2.766 13.601 0.5531 -0.4097 0.0985 +61686TIP3 H295122 5.295 2.656 13.689 -2.4165 1.3522 0.5867 +61687TIP3 OH295123 5.990 7.976 9.692 0.1150 0.2735 0.6344 +61687TIP3 H195124 6.005 8.034 9.767 -2.0022 0.4883 0.9450 +61687TIP3 H295125 5.964 7.893 9.731 0.6539 -0.1379 0.1400 +61688TIP3 OH295126 4.702 6.257 13.816 0.1388 -0.2453 0.5403 +61688TIP3 H195127 4.646 6.321 13.859 1.6468 0.2298 1.8863 +61688TIP3 H295128 4.789 6.273 13.852 1.1376 -1.0357 -1.3848 +61689TIP3 OH295129 7.484 10.003 13.542 0.1132 -0.2929 0.2102 +61689TIP3 H195130 7.487 10.058 13.463 0.2194 0.1690 0.5284 +61689TIP3 H295131 7.412 10.039 13.593 0.9629 0.3554 0.9943 +61690TIP3 OH295132 3.841 9.955 12.420 -0.1086 0.4046 -0.2438 +61690TIP3 H195133 3.802 9.867 12.419 2.1645 -0.6744 0.2983 +61690TIP3 H295134 3.775 10.009 12.464 -2.0283 -0.7476 -1.5517 +61691TIP3 OH295135 1.369 9.221 14.526 -0.4996 -0.0569 0.2022 +61691TIP3 H195136 1.443 9.189 14.475 -0.1967 -0.6905 1.0194 +61691TIP3 H295137 1.386 9.191 14.615 -1.8742 -0.4553 0.3575 +61692TIP3 OH295138 11.266 0.606 9.277 0.2176 -0.3713 0.5950 +61692TIP3 H195139 11.355 0.623 9.246 -0.0736 0.7040 0.2892 +61692TIP3 H295140 11.245 0.683 9.330 -1.4823 0.7680 -1.5502 +61693TIP3 OH295141 9.602 4.346 11.750 -0.1622 0.1553 0.3404 +61693TIP3 H195142 9.618 4.319 11.841 -1.2524 -0.2048 0.4361 +61693TIP3 H295143 9.558 4.271 11.710 2.2420 -0.5927 -1.1380 +61694TIP3 OH295144 2.820 3.629 12.589 0.6966 0.0104 -0.7895 +61694TIP3 H195145 2.784 3.708 12.549 0.2520 0.9261 1.2756 +61694TIP3 H295146 2.914 3.634 12.570 0.3462 -0.2812 -2.7585 +61695TIP3 OH295147 4.044 9.592 15.330 0.0462 0.3118 0.3296 +61695TIP3 H195148 3.959 9.554 15.354 -0.1456 -0.3227 -1.2155 +61695TIP3 H295149 4.022 9.672 15.283 0.1359 -0.8209 -1.8113 +61696TIP3 OH295150 10.103 4.950 15.203 -0.1222 -0.4651 0.4432 +61696TIP3 H195151 10.067 5.038 15.197 1.2681 0.1009 0.0105 +61696TIP3 H295152 10.179 4.959 15.261 -0.0997 -1.4292 0.5875 +61697TIP3 OH295153 0.171 10.225 7.664 0.0143 -0.2801 0.4606 +61697TIP3 H195154 0.226 10.170 7.607 -0.3780 -1.0587 0.8146 +61697TIP3 H295155 0.229 10.295 7.693 0.5889 -0.6254 0.1692 +61698TIP3 OH295156 8.613 3.510 9.142 0.2402 -0.2737 -0.0301 +61698TIP3 H195157 8.562 3.489 9.220 0.3306 1.5766 0.5710 +61698TIP3 H295158 8.695 3.546 9.176 1.6986 -2.4969 -0.9793 +61699TIP3 OH295159 8.092 5.378 9.954 -0.1287 -0.2920 0.1044 +61699TIP3 H195160 8.045 5.409 10.031 1.9944 2.5436 0.4475 +61699TIP3 H295161 8.174 5.341 9.989 0.5641 0.4290 -0.7094 +61700TIP3 OH295162 4.006 6.650 11.477 0.6863 0.3019 -0.3649 +61700TIP3 H195163 3.988 6.731 11.526 0.9666 0.1984 -0.0797 +61700TIP3 H295164 3.969 6.581 11.531 0.6737 0.2182 -0.4822 +61701TIP3 OH295165 5.973 1.284 11.925 0.1977 0.1208 -0.0638 +61701TIP3 H195166 5.955 1.378 11.933 0.0892 0.0683 0.3338 +61701TIP3 H295167 6.000 1.272 11.834 0.9854 0.6615 0.0929 +61702TIP3 OH295168 2.817 8.088 9.596 -0.2520 -0.0352 -0.4959 +61702TIP3 H195169 2.779 8.073 9.509 -0.7214 -0.1716 -0.2747 +61702TIP3 H295170 2.741 8.096 9.654 -0.0516 2.6914 -0.4885 +61703TIP3 OH295171 7.759 2.223 9.664 -0.3356 0.1548 -0.1681 +61703TIP3 H195172 7.795 2.182 9.743 -1.3863 -0.5775 -0.0428 +61703TIP3 H295173 7.728 2.308 9.694 -3.7160 -1.3335 1.0692 +61704TIP3 OH295174 3.397 4.823 13.641 -0.3484 -0.1320 -0.3037 +61704TIP3 H195175 3.329 4.847 13.704 -0.1672 -0.2426 -0.0660 +61704TIP3 H295176 3.351 4.818 13.557 -0.9005 -1.4914 0.0569 +61705TIP3 OH295177 6.626 7.328 13.527 -0.0615 0.4102 0.0568 +61705TIP3 H195178 6.592 7.243 13.555 -2.1413 1.0422 -0.3392 +61705TIP3 H295179 6.658 7.313 13.438 0.2864 -0.1134 0.2671 +61706TIP3 OH295180 9.157 5.698 15.569 0.3138 -0.5791 0.4592 +61706TIP3 H195181 9.122 5.611 15.586 1.5813 -1.2924 -0.4170 +61706TIP3 H295182 9.222 5.685 15.500 0.8511 0.9932 0.6220 +61707TIP3 OH295183 8.969 11.412 7.590 1.0631 -0.1726 -0.0409 +61707TIP3 H195184 8.956 11.498 7.629 2.0839 -0.2701 0.5555 +61707TIP3 H295185 8.983 11.428 7.497 1.9843 0.3702 0.1897 +61708TIP3 OH295186 5.687 0.372 14.390 -0.3862 -0.1475 -0.1767 +61708TIP3 H195187 5.598 0.406 14.403 -0.3132 0.3447 -0.8683 +61708TIP3 H295188 5.742 0.450 14.388 -0.0771 -0.3775 -0.7481 +61709TIP3 OH295189 5.505 9.095 10.236 -0.1677 -0.3694 -0.1084 +61709TIP3 H195190 5.540 9.012 10.268 -1.8783 -1.2020 -0.3068 +61709TIP3 H295191 5.465 9.136 10.313 2.7061 1.4684 0.5574 +61710TIP3 OH295192 10.452 2.172 11.592 0.1452 0.0298 -0.0610 +61710TIP3 H195193 10.501 2.237 11.643 0.0856 2.7840 -3.1815 +61710TIP3 H295194 10.519 2.114 11.556 0.8880 1.6386 -1.4366 +61711TIP3 OH295195 0.997 7.380 15.132 0.5557 -0.0353 -0.0637 +61711TIP3 H195196 1.027 7.458 15.179 1.3573 0.8224 -1.9304 +61711TIP3 H295197 1.064 7.364 15.066 0.0813 -1.9579 -0.1217 +61712TIP3 OH295198 7.592 4.991 15.673 -0.1674 0.2427 -0.9394 +61712TIP3 H195199 7.516 5.017 15.622 -2.4277 0.6464 2.2897 +61712TIP3 H295200 7.562 4.996 15.764 4.3596 2.5947 0.7337 +61713TIP3 OH295201 7.166 4.368 16.020 -0.3549 0.1807 -0.0923 +61713TIP3 H195202 7.205 4.425 15.954 1.6586 -0.8241 0.1534 +61713TIP3 H295203 7.078 4.403 16.034 -0.0655 1.6778 -1.7509 +61714TIP3 OH295204 0.629 0.381 13.535 0.0999 -0.5508 -0.6485 +61714TIP3 H195205 0.620 0.287 13.547 -2.7319 -0.4419 -1.0844 +61714TIP3 H295206 0.643 0.415 13.624 0.5712 -1.3323 -0.4180 +61715TIP3 OH295207 1.124 8.431 13.804 -0.1320 0.1525 -0.4658 +61715TIP3 H195208 1.080 8.437 13.719 -1.3919 0.5605 0.1988 +61715TIP3 H295209 1.123 8.338 13.825 -0.4847 0.1330 -0.5623 +61716TIP3 OH295210 10.944 3.257 13.063 -0.1855 0.0380 -0.0408 +61716TIP3 H195211 10.986 3.186 13.014 0.0772 -0.1096 0.3944 +61716TIP3 H295212 10.956 3.334 13.008 1.9591 0.3099 0.7336 +61717TIP3 OH295213 2.195 6.094 13.740 0.3080 0.5620 -0.1008 +61717TIP3 H195214 2.117 6.108 13.795 1.6956 -0.7992 2.3850 +61717TIP3 H295215 2.256 6.163 13.768 0.4088 0.9719 -1.2845 +61718TIP3 OH295216 11.115 11.010 9.453 -0.6511 -0.1185 0.0873 +61718TIP3 H195217 11.201 10.970 9.468 -1.4313 -1.0573 2.7075 +61718TIP3 H295218 11.075 10.955 9.385 -0.6296 -2.2536 1.6696 +61719TIP3 OH295219 0.873 8.791 11.023 -0.0874 0.2749 0.7830 +61719TIP3 H195220 0.894 8.817 10.934 -0.6947 -1.2358 0.1505 +61719TIP3 H295221 0.792 8.838 11.044 -0.2922 0.1594 0.2768 +61720TIP3 OH295222 6.752 6.729 14.493 0.3697 -0.0158 0.1555 +61720TIP3 H195223 6.833 6.742 14.443 -0.6234 -1.4630 -2.0072 +61720TIP3 H295224 6.683 6.754 14.432 -0.8604 0.8952 1.8543 +61721TIP3 OH295225 2.723 2.408 14.055 0.1225 -0.4977 0.1834 +61721TIP3 H195226 2.719 2.489 14.107 1.3723 -0.6921 0.6182 +61721TIP3 H295227 2.728 2.438 13.964 1.6263 -0.0186 0.3932 +61722TIP3 OH295228 9.088 8.465 12.130 0.5274 0.1536 -0.0493 +61722TIP3 H195229 9.039 8.546 12.122 0.5195 -0.0344 -2.9129 +61722TIP3 H295230 9.021 8.396 12.130 0.6485 0.0349 -0.4879 +61723TIP3 OH295231 5.125 1.484 14.271 0.2023 -0.4155 0.0725 +61723TIP3 H195232 5.045 1.443 14.236 1.3080 -1.7622 -1.0111 +61723TIP3 H295233 5.093 1.549 14.333 -1.7134 -2.2301 1.1257 +61724TIP3 OH295234 5.277 4.681 11.648 -0.7074 -0.2601 -0.2621 +61724TIP3 H195235 5.252 4.731 11.725 -0.0643 -0.9133 0.3871 +61724TIP3 H295236 5.354 4.727 11.614 -1.0706 0.1053 -0.6013 +61725TIP3 OH295237 6.557 5.488 10.517 0.3074 0.6211 0.1109 +61725TIP3 H195238 6.582 5.577 10.540 -2.2781 1.4722 0.0158 +61725TIP3 H295239 6.461 5.491 10.509 -0.0813 -2.5128 1.6795 +61726TIP3 OH295240 5.958 5.795 15.565 -0.1298 -0.2917 0.1179 +61726TIP3 H195241 5.918 5.751 15.640 -1.5650 2.1818 0.9292 +61726TIP3 H295242 5.977 5.883 15.596 -0.2505 0.6428 -2.2384 +61727TIP3 OH295243 6.357 6.698 13.271 -0.1144 0.3175 0.5545 +61727TIP3 H195244 6.307 6.624 13.304 1.4856 -0.4098 1.4407 +61727TIP3 H295245 6.316 6.775 13.311 -0.7198 -0.2255 0.9950 +61728TIP3 OH295246 5.425 1.339 8.401 0.1060 0.1512 -0.0057 +61728TIP3 H195247 5.331 1.322 8.397 0.0613 -0.0170 1.3413 +61728TIP3 H295248 5.466 1.253 8.398 0.2389 0.2270 -0.6552 +61729TIP3 OH295249 10.297 1.317 11.857 -1.0110 0.7669 -0.2237 +61729TIP3 H195250 10.372 1.372 11.837 -0.7137 0.2369 -0.6040 +61729TIP3 H295251 10.274 1.339 11.947 1.6376 -1.3325 1.1218 +61730TIP3 OH295252 9.634 10.100 11.259 -0.0011 0.2266 -0.0623 +61730TIP3 H195253 9.598 10.157 11.327 0.6417 0.3458 0.1817 +61730TIP3 H295254 9.625 10.012 11.295 0.6837 0.3180 0.3416 +61731TIP3 OH295255 2.464 6.537 11.666 -0.1071 -0.1287 -0.2284 +61731TIP3 H195256 2.426 6.456 11.701 -1.5755 0.5098 -0.2395 +61731TIP3 H295257 2.397 6.571 11.606 -0.7642 2.3990 1.7074 +61732TIP3 OH295258 5.942 5.946 8.683 -0.2656 0.1037 -0.1746 +61732TIP3 H195259 5.913 6.024 8.635 -0.1261 -1.7293 -3.5513 +61732TIP3 H295260 5.861 5.896 8.698 -0.0853 -0.1581 -0.0795 +61733TIP3 OH295261 1.190 9.878 12.881 -0.2491 -0.3993 0.3677 +61733TIP3 H195262 1.166 9.795 12.841 -0.6406 -0.6872 1.1852 +61733TIP3 H295263 1.184 9.863 12.975 -0.1247 0.4951 0.5330 +61734TIP3 OH295264 8.623 7.057 11.543 -0.2036 0.2966 0.6556 +61734TIP3 H195265 8.677 7.072 11.466 -0.8853 -0.0891 0.0911 +61734TIP3 H295266 8.682 7.074 11.617 0.3412 1.0604 0.0619 +61735TIP3 OH295267 7.984 1.043 11.140 -0.2363 -0.0995 -0.1708 +61735TIP3 H195268 7.943 0.976 11.086 1.1065 -0.0296 -1.3253 +61735TIP3 H295269 7.917 1.065 11.205 -2.0931 0.1303 -2.0437 +61736TIP3 OH295270 5.992 11.541 11.434 0.9350 0.3990 0.3640 +61736TIP3 H195271 6.001 11.450 11.461 0.3756 0.0832 -0.4811 +61736TIP3 H295272 6.073 11.560 11.386 0.1476 -0.3346 -1.3224 +61737TIP3 OH295273 9.243 6.262 8.170 0.5758 -0.3523 0.1834 +61737TIP3 H195274 9.167 6.249 8.114 0.2121 -0.2578 0.6507 +61737TIP3 H295275 9.214 6.237 8.258 0.5065 1.4461 0.7179 +61738TIP3 OH295276 9.905 4.398 12.640 0.2045 0.0423 -0.2902 +61738TIP3 H195277 9.828 4.348 12.667 -0.7675 0.6120 -1.9235 +61738TIP3 H295278 9.884 4.489 12.660 0.3479 0.2251 -0.9354 +61739TIP3 OH295279 10.359 4.644 8.800 -0.2337 0.6114 0.7200 +61739TIP3 H195280 10.384 4.553 8.786 0.3200 1.0391 -1.5342 +61739TIP3 H295281 10.293 4.661 8.732 0.5875 2.2067 0.2627 +61740TIP3 OH295282 10.551 5.698 13.550 -0.1568 -0.1138 0.2502 +61740TIP3 H195283 10.558 5.756 13.474 -0.7492 -0.3366 0.0130 +61740TIP3 H295284 10.623 5.724 13.608 -1.0813 1.6701 0.6941 +61741TIP3 OH295285 5.805 1.267 7.345 -0.5200 -0.0674 -0.9426 +61741TIP3 H195286 5.750 1.339 7.315 -0.6108 1.4923 2.4731 +61741TIP3 H295287 5.887 1.309 7.373 0.6361 -1.7404 -1.6187 +61742TIP3 OH295288 10.874 8.104 12.463 0.0384 -0.4713 0.2309 +61742TIP3 H195289 10.877 8.164 12.538 2.5091 1.9616 -1.5963 +61742TIP3 H295290 10.845 8.159 12.391 0.3236 -2.0594 -1.1412 +61743TIP3 OH295291 0.553 4.919 10.230 -0.3550 -0.0005 -0.0164 +61743TIP3 H195292 0.462 4.947 10.221 0.4730 2.5652 -1.7527 +61743TIP3 H295293 0.579 4.951 10.317 -0.6351 0.9560 -0.2666 +61744TIP3 OH295294 0.516 8.448 11.547 0.5119 -0.4026 -0.1108 +61744TIP3 H195295 0.450 8.382 11.530 0.2778 -0.2338 0.1321 +61744TIP3 H295296 0.573 8.409 11.614 -0.7157 0.3460 1.4342 +61745TIP3 OH295297 2.618 10.991 8.083 -0.7865 0.4592 0.0756 +61745TIP3 H195298 2.623 11.017 8.175 -0.3694 -2.6939 1.0528 +61745TIP3 H295299 2.701 11.020 8.046 -0.5952 0.9894 0.8788 +61746TIP3 OH295300 8.111 4.508 12.105 0.2106 -0.1720 -0.2237 +61746TIP3 H195301 8.115 4.543 12.016 -1.3293 -3.5287 -1.7704 +61746TIP3 H295302 8.018 4.503 12.125 0.4436 -1.5439 0.6605 +61747TIP3 OH295303 8.225 2.191 13.320 -0.1994 0.3970 -0.1897 +61747TIP3 H195304 8.216 2.283 13.298 0.9070 0.8224 1.0378 +61747TIP3 H295305 8.256 2.190 13.411 -1.3204 -1.2088 0.2363 +61748TIP3 OH295306 7.819 5.927 7.438 -0.2503 0.4420 -0.0573 +61748TIP3 H195307 7.851 5.911 7.527 0.6742 -1.6023 -0.6956 +61748TIP3 H295308 7.734 5.885 7.435 0.9856 -2.1940 -0.9273 +61749TIP3 OH295309 11.130 1.688 9.884 0.0446 0.7467 -0.1491 +61749TIP3 H195310 11.160 1.598 9.869 0.3108 0.9098 -0.5770 +61749TIP3 H295311 11.041 1.677 9.918 1.1238 0.1868 2.7824 +61750TIP3 OH295312 9.290 5.101 11.564 0.3352 0.1683 0.2770 +61750TIP3 H195313 9.272 5.192 11.588 3.7605 1.2281 -0.6712 +61750TIP3 H295314 9.341 5.066 11.637 -1.0125 -1.1069 0.6710 +61751TIP3 OH295315 9.349 1.776 12.682 0.2228 -0.2938 0.0832 +61751TIP3 H195316 9.420 1.807 12.738 -1.1463 0.6637 1.3665 +61751TIP3 H295317 9.339 1.683 12.705 2.1557 -0.9382 -1.3855 +61752TIP3 OH295318 4.865 4.376 12.298 -0.3977 0.1081 -0.0940 +61752TIP3 H195319 4.816 4.412 12.372 0.7642 3.0868 -0.5958 +61752TIP3 H295320 4.938 4.437 12.287 0.8603 -1.6418 -2.1677 +61753TIP3 OH295321 9.242 0.783 11.995 -0.2847 0.0869 0.2856 +61753TIP3 H195322 9.323 0.827 12.021 -0.5932 0.4040 0.7297 +61753TIP3 H295323 9.179 0.808 12.063 -0.5016 -0.9420 0.4746 +61754TIP3 OH295324 5.403 5.496 13.375 0.3484 -0.4907 0.0469 +61754TIP3 H195325 5.344 5.568 13.354 -0.4692 -1.2425 -0.3134 +61754TIP3 H295326 5.430 5.512 13.465 0.5790 0.5288 -0.1923 +61755TIP3 OH295327 1.237 6.199 13.193 -0.1194 -0.1144 0.6429 +61755TIP3 H195328 1.255 6.286 13.228 0.1558 0.7538 -1.5106 +61755TIP3 H295329 1.165 6.213 13.132 1.3888 -0.9398 -1.4149 +61756TIP3 OH295330 7.127 9.441 8.266 -0.5196 -0.5267 -0.4778 +61756TIP3 H195331 7.144 9.358 8.221 0.0781 -0.5537 -0.2001 +61756TIP3 H295332 7.194 9.501 8.233 -0.6876 -0.2703 -0.3556 +61757TIP3 OH295333 2.065 1.538 13.349 0.1123 0.2025 0.0308 +61757TIP3 H195334 2.016 1.457 13.335 0.4120 -0.1595 1.0607 +61757TIP3 H295335 2.007 1.593 13.402 -0.2637 0.8508 -1.0072 +61758TIP3 OH295336 5.949 2.115 12.732 0.8200 0.7307 0.0162 +61758TIP3 H195337 5.914 2.056 12.665 -0.0400 -0.5309 1.4834 +61758TIP3 H295338 5.903 2.198 12.718 2.2470 1.2164 -2.2589 +61759TIP3 OH295339 10.990 9.896 9.265 1.7302 0.1821 -0.4971 +61759TIP3 H195340 11.031 9.970 9.308 1.0202 0.2213 0.1465 +61759TIP3 H295341 10.900 9.896 9.298 1.8323 -1.2136 -0.1492 +61760TIP3 OH295342 6.215 11.529 14.557 -0.1724 -0.3772 0.2300 +61760TIP3 H195343 6.147 11.596 14.568 -0.7989 -0.9038 -0.3185 +61760TIP3 H295344 6.296 11.578 14.546 -0.8073 0.3405 -1.5472 +61761TIP3 OH295345 10.008 1.719 13.418 -0.5691 -0.8922 -0.2709 +61761TIP3 H195346 10.015 1.630 13.384 -0.9749 -0.3137 -1.9546 +61761TIP3 H295347 10.049 1.774 13.351 -1.5162 0.3081 0.1012 +61762TIP3 OH295348 4.069 9.932 12.110 0.2200 0.1047 0.0695 +61762TIP3 H195349 4.094 9.931 12.203 2.2248 -0.4881 -0.4396 +61762TIP3 H295350 4.041 9.842 12.092 1.7288 -0.2991 -0.3567 +61763TIP3 OH295351 4.443 2.521 15.340 0.3895 -0.0415 -0.2601 +61763TIP3 H195352 4.523 2.475 15.365 -0.1124 -0.3285 0.8805 +61763TIP3 H295353 4.472 2.588 15.278 1.2824 -1.1467 -1.0657 +61764TIP3 OH295354 5.385 0.729 7.786 -0.1972 -0.1635 -0.2085 +61764TIP3 H195355 5.320 0.759 7.722 2.0954 0.7656 -2.2425 +61764TIP3 H295356 5.421 0.649 7.748 -0.3270 -0.8401 1.0457 +61765TIP3 OH295357 2.160 10.829 12.620 -0.2266 0.3601 0.5854 +61765TIP3 H195358 2.232 10.783 12.577 -1.4229 -0.7387 -0.3561 +61765TIP3 H295359 2.200 10.873 12.694 1.1797 -1.4414 0.9821 +61766TIP3 OH295360 7.958 5.914 11.126 -0.4169 0.2658 -0.0172 +61766TIP3 H195361 8.019 5.899 11.198 -1.8403 0.0821 1.2020 +61766TIP3 H295362 8.001 5.875 11.050 1.9099 1.9400 0.3018 +61767TIP3 OH295363 3.289 4.994 8.314 0.9576 0.0940 -0.1902 +61767TIP3 H195364 3.241 5.041 8.246 0.9335 0.5436 0.1306 +61767TIP3 H295365 3.228 4.927 8.345 0.5554 0.6166 0.1653 +61768TIP3 OH295366 3.617 2.179 9.118 -0.3346 -0.5292 0.5044 +61768TIP3 H195367 3.522 2.187 9.109 -0.0777 0.8252 -1.8371 +61768TIP3 H295368 3.638 2.097 9.074 -0.2768 0.1059 -0.6975 +61769TIP3 OH295369 5.898 9.793 7.962 0.1234 0.2325 -0.0736 +61769TIP3 H195370 5.879 9.744 8.041 -1.0940 0.1918 -0.3725 +61769TIP3 H295371 5.990 9.774 7.943 0.3490 0.0284 1.1608 +61770TIP3 OH295372 6.445 11.530 10.199 0.7468 0.3367 -0.0279 +61770TIP3 H195373 6.373 11.573 10.153 2.0528 1.5683 -0.9851 +61770TIP3 H295374 6.435 11.437 10.176 -1.2375 0.2805 0.8766 +61771TIP3 OH295375 2.826 6.001 12.582 -0.0746 -0.2726 0.5731 +61771TIP3 H195376 2.770 6.076 12.598 0.6490 0.1490 1.2141 +61771TIP3 H295377 2.778 5.948 12.518 -1.3263 -0.0751 1.3027 +61772TIP3 OH295378 2.335 2.149 13.404 -0.4534 -0.0092 0.4479 +61772TIP3 H195379 2.425 2.182 13.406 -1.1218 2.0388 -0.5355 +61772TIP3 H295380 2.341 2.061 13.441 2.1874 -0.5480 -1.0077 +61773TIP3 OH295381 9.707 8.484 12.675 0.0007 -0.1476 0.3921 +61773TIP3 H195382 9.674 8.449 12.758 -0.7319 -0.6298 -0.0852 +61773TIP3 H295383 9.659 8.434 12.608 1.3625 -0.5286 -0.3318 +61774TIP3 OH295384 5.403 3.709 9.843 -0.3879 0.7529 0.2343 +61774TIP3 H195385 5.340 3.747 9.905 -0.5167 0.2677 0.4011 +61774TIP3 H295386 5.349 3.667 9.777 -0.2399 0.6863 0.1555 +61775TIP3 OH295387 5.144 5.705 11.834 -0.4961 0.2965 0.2105 +61775TIP3 H195388 5.175 5.674 11.919 -0.4512 -0.5142 -0.0887 +61775TIP3 H295389 5.176 5.795 11.828 0.9914 -0.2069 0.3137 +61776TIP3 OH295390 2.963 1.855 8.602 0.2833 0.0131 0.1151 +61776TIP3 H195391 3.007 1.771 8.586 1.2390 0.2140 1.4813 +61776TIP3 H295392 2.961 1.863 8.697 2.2995 2.5634 0.0562 +61777TIP3 OH295393 6.613 5.692 15.532 0.1533 0.4603 -0.6259 +61777TIP3 H195394 6.528 5.721 15.500 -1.2572 -1.4718 1.0853 +61777TIP3 H295395 6.643 5.761 15.591 -1.6459 -0.0489 0.9711 +61778TIP3 OH295396 9.024 1.098 14.155 -0.4830 -0.0856 0.3113 +61778TIP3 H195397 9.063 1.018 14.190 0.4722 0.5752 0.7964 +61778TIP3 H295398 9.024 1.159 14.229 0.3703 0.9064 -0.4729 +61779TIP3 OH295399 5.929 3.956 12.688 -0.0383 0.1268 -0.0871 +61779TIP3 H195400 5.983 3.960 12.610 0.0400 -1.0635 -0.1265 +61779TIP3 H295401 5.839 3.949 12.655 -0.1080 0.7574 -0.0440 +61780TIP3 OH295402 9.109 6.364 13.351 0.1459 -0.0600 0.3840 +61780TIP3 H195403 9.187 6.368 13.295 0.5846 -3.5415 0.5150 +61780TIP3 H295404 9.046 6.314 13.300 -0.5185 -0.7358 1.8259 +61781TIP3 OH295405 1.838 6.413 13.690 -0.4137 -0.1489 -0.2272 +61781TIP3 H195406 1.929 6.441 13.680 -0.6232 0.2258 -1.2585 +61781TIP3 H295407 1.800 6.424 13.602 -1.4868 -0.1712 0.2199 +61782TIP3 OH295408 0.885 2.203 15.191 -0.0238 0.4119 0.0244 +61782TIP3 H195409 0.953 2.138 15.207 -0.1843 -0.6826 -3.0174 +61782TIP3 H295410 0.811 2.153 15.158 -0.7389 1.9523 -0.8596 +61783TIP3 OH295411 6.483 1.340 15.349 -0.2426 -0.2593 -0.0308 +61783TIP3 H195412 6.397 1.299 15.352 -0.1098 -0.5313 0.1715 +61783TIP3 H295413 6.466 1.433 15.361 -0.4561 -0.3852 0.6904 +61784TIP3 OH295414 4.270 10.448 13.200 -0.6837 0.9390 0.1815 +61784TIP3 H195415 4.303 10.417 13.283 0.8387 -0.4290 -0.8765 +61784TIP3 H295416 4.181 10.478 13.219 -0.6359 -0.0300 2.1288 +61785TIP3 OH295417 6.039 5.482 15.514 0.2540 -0.2037 0.1464 +61785TIP3 H195418 5.956 5.468 15.561 -0.0193 -0.5160 -0.4207 +61785TIP3 H295419 6.037 5.575 15.491 0.5753 0.0488 1.0879 +61786TIP3 OH295420 8.624 5.492 13.492 -0.0491 -0.0362 0.2894 +61786TIP3 H195421 8.584 5.415 13.450 -1.1476 0.3701 0.5681 +61786TIP3 H295422 8.645 5.462 13.580 0.0482 -0.1736 0.2221 +61787TIP3 OH295423 2.746 0.359 12.821 0.1859 0.1747 -0.3349 +61787TIP3 H195424 2.786 0.413 12.889 -1.3059 0.9073 -0.0046 +61787TIP3 H295425 2.781 0.271 12.837 0.1785 0.4170 1.1201 +61788TIP3 OH295426 3.610 2.111 10.602 0.2720 -0.2841 -0.1752 +61788TIP3 H195427 3.648 2.046 10.543 -0.9445 -0.6936 -0.5332 +61788TIP3 H295428 3.529 2.138 10.559 -0.2085 0.0499 0.9063 +61789TIP3 OH295429 6.524 8.446 8.662 -0.3207 0.3676 0.1705 +61789TIP3 H195430 6.558 8.535 8.678 1.5479 -0.5444 1.7825 +61789TIP3 H295431 6.516 8.409 8.750 0.6856 -1.6343 -0.5353 +61790TIP3 OH295432 0.152 4.893 7.737 0.2360 0.3386 0.0388 +61790TIP3 H195433 0.104 4.845 7.805 0.3278 -2.4433 -1.6930 +61790TIP3 H295434 0.114 4.981 7.740 -3.6597 -1.1178 0.1189 +61791TIP3 OH295435 7.510 8.053 9.130 -0.2385 -0.2110 -0.0355 +61791TIP3 H195436 7.422 8.090 9.122 -0.5757 -0.7329 1.0592 +61791TIP3 H295437 7.532 8.024 9.041 -1.3793 -0.5428 -0.2213 +61792TIP3 OH295438 4.780 6.510 11.535 0.3983 0.2604 -0.3253 +61792TIP3 H195439 4.758 6.601 11.512 1.0613 0.6389 0.4661 +61792TIP3 H295440 4.875 6.511 11.544 0.6190 -0.9556 -2.1028 +61793TIP3 OH295441 7.317 1.879 13.369 -0.5047 -0.0820 -0.4415 +61793TIP3 H195442 7.373 1.803 13.384 0.6435 0.6434 -0.9919 +61793TIP3 H295443 7.249 1.872 13.437 1.5637 0.3017 1.7965 +61794TIP3 OH295444 7.315 3.336 12.610 0.1169 0.1833 0.1297 +61794TIP3 H195445 7.289 3.331 12.702 -2.0397 -1.4274 -0.4969 +61794TIP3 H295446 7.409 3.320 12.611 0.1525 0.2987 2.0527 +61795TIP3 OH295447 7.493 10.997 8.851 -0.4887 -0.1184 -0.1792 +61795TIP3 H195448 7.441 10.957 8.920 0.3333 0.8701 1.0630 +61795TIP3 H295449 7.482 10.939 8.775 -3.0980 -0.1157 0.1088 +61796TIP3 OH295450 6.931 2.037 8.549 0.5017 -0.2389 0.0731 +61796TIP3 H195451 6.997 1.981 8.508 1.5617 0.9205 0.1348 +61796TIP3 H295452 6.916 2.107 8.486 0.6059 0.4362 0.7864 +61797TIP3 OH295453 0.378 4.292 9.291 -0.2557 0.4527 -0.7517 +61797TIP3 H195454 0.427 4.354 9.236 -0.0457 0.1918 -0.8616 +61797TIP3 H295455 0.425 4.291 9.374 -0.1931 0.3552 -0.7887 +61798TIP3 OH295456 7.944 6.399 14.760 -0.7784 -0.1788 0.0544 +61798TIP3 H195457 7.870 6.457 14.779 0.0548 0.6756 0.7808 +61798TIP3 H295458 7.977 6.373 14.847 0.2543 0.0803 -0.2551 +61799TIP3 OH295459 9.159 5.343 11.961 0.5236 0.1280 0.4913 +61799TIP3 H195460 9.201 5.304 12.037 -1.4951 0.1572 1.6780 +61799TIP3 H295461 9.166 5.437 11.975 -2.7902 0.2219 2.5050 +61800TIP3 OH295462 0.520 7.948 9.743 -0.1326 0.6535 -0.2449 +61800TIP3 H195463 0.534 7.879 9.807 -1.9417 0.2381 -0.2325 +61800TIP3 H295464 0.606 7.988 9.730 0.6440 -0.5959 0.8900 +61801TIP3 OH295465 0.093 0.614 11.453 -0.0682 -0.1933 -0.6532 +61801TIP3 H195466 0.118 0.607 11.361 0.9730 -1.4647 -0.3086 +61801TIP3 H295467 0.161 0.668 11.492 -0.7548 0.7223 -0.7047 +61802TIP3 OH295468 4.737 2.147 13.569 0.5000 0.5780 0.1708 +61802TIP3 H195469 4.710 2.235 13.595 -0.4006 0.6486 -0.8886 +61802TIP3 H295470 4.693 2.089 13.632 -1.8057 0.7304 -1.1648 +61803TIP3 OH295471 10.568 4.333 8.668 -0.1974 -0.2768 -0.2470 +61803TIP3 H195472 10.534 4.304 8.753 0.5146 -0.7040 -0.1017 +61803TIP3 H295473 10.637 4.270 8.648 0.1909 0.3123 -0.7596 +61804TIP3 OH295474 10.651 5.975 11.626 0.0789 0.5789 0.0188 +61804TIP3 H195475 10.616 5.915 11.560 -2.1055 0.3621 1.2967 +61804TIP3 H295476 10.628 5.934 11.710 -0.8710 2.8707 0.9345 +61805TIP3 OH295477 7.282 1.639 10.680 0.1316 0.1659 -0.1394 +61805TIP3 H195478 7.330 1.719 10.702 -1.0443 1.1464 -1.0055 +61805TIP3 H295479 7.338 1.568 10.711 2.5461 1.2105 -1.7559 +61806TIP3 OH295480 8.535 11.015 8.926 -0.1079 0.7283 -0.7370 +61806TIP3 H195481 8.527 10.978 9.015 -0.3727 -0.5573 -1.2665 +61806TIP3 H295482 8.572 11.102 8.940 -0.7521 0.8175 0.6874 +61807TIP3 OH295483 8.915 3.548 7.213 -0.2061 -0.6932 0.3527 +61807TIP3 H195484 8.872 3.466 7.185 -0.5683 -0.3345 -0.1567 +61807TIP3 H295485 8.979 3.520 7.278 -1.7808 -1.1575 1.7737 +61808TIP3 OH295486 3.801 9.825 13.787 -0.7384 -0.1661 -0.5552 +61808TIP3 H195487 3.773 9.898 13.843 -0.1691 0.2461 -0.7946 +61808TIP3 H295488 3.843 9.764 13.848 -0.1872 0.2474 -0.5125 +61809TIP3 OH295489 2.748 6.748 11.505 -0.1932 -1.2560 0.0231 +61809TIP3 H195490 2.713 6.815 11.564 -0.8073 -1.2075 -0.3891 +61809TIP3 H295491 2.810 6.795 11.449 -0.9655 -0.9390 -0.5679 +61810TIP3 OH295492 6.900 0.148 14.841 0.5262 0.5622 0.2268 +61810TIP3 H195493 6.954 0.183 14.771 -0.3349 0.8376 -0.3226 +61810TIP3 H295494 6.930 0.193 14.920 -0.1143 2.0846 -0.3606 +61811TIP3 OH295495 9.758 3.748 8.828 0.5406 0.5538 -0.4823 +61811TIP3 H195496 9.761 3.822 8.889 0.3382 0.1309 0.0506 +61811TIP3 H295497 9.721 3.676 8.880 2.0352 -0.3222 -0.5641 +61812TIP3 OH295498 4.648 4.488 13.494 -0.0652 0.0885 -0.5458 +61812TIP3 H195499 4.674 4.546 13.422 -1.4805 1.4734 0.0049 +61812TIP3 H295500 4.586 4.540 13.546 -2.1750 -2.2131 -0.5472 +61813TIP3 OH295501 7.049 2.445 10.421 0.0863 -0.6671 -0.2002 +61813TIP3 H195502 6.958 2.456 10.447 0.1381 -0.4409 -0.1078 +61813TIP3 H295503 7.064 2.350 10.421 0.0619 -0.6743 0.5139 +61814TIP3 OH295504 8.050 0.126 11.852 -0.0718 0.1233 -0.4984 +61814TIP3 H195505 8.062 0.067 11.926 -1.9188 0.3748 0.0491 +61814TIP3 H295506 7.969 0.174 11.871 0.6836 1.9440 -1.5259 +61815TIP3 OH295507 9.782 4.894 13.282 -0.6527 0.2876 -0.7694 +61815TIP3 H195508 9.736 4.936 13.210 -1.4428 -2.6824 -2.1427 +61815TIP3 H295509 9.819 4.814 13.244 1.9931 0.3853 1.3163 +61816TIP3 OH295510 8.321 0.837 9.703 -0.3916 -0.7043 -0.2444 +61816TIP3 H195511 8.287 0.894 9.633 -0.9736 -1.0606 -0.2559 +61816TIP3 H295512 8.355 0.761 9.656 0.8165 -0.1828 -0.2678 +61817TIP3 OH295513 0.926 4.501 12.945 -0.1469 -0.2545 0.2897 +61817TIP3 H195514 0.958 4.453 12.868 2.5286 1.7567 0.0004 +61817TIP3 H295515 0.998 4.497 13.008 -2.1803 -1.6611 2.7358 +61818TIP3 OH295516 8.729 9.513 13.922 0.1024 0.2035 -0.0764 +61818TIP3 H195517 8.700 9.602 13.904 2.0246 0.4665 -2.3430 +61818TIP3 H295518 8.797 9.523 13.988 0.1420 0.3846 -0.1442 +61819TIP3 OH295519 10.921 1.089 12.162 0.1064 0.4143 0.0071 +61819TIP3 H195520 10.877 1.007 12.185 0.1146 0.0685 -1.1590 +61819TIP3 H295521 10.989 1.100 12.229 -2.0689 1.2778 2.2470 +61820TIP3 OH295522 3.492 6.925 11.218 -0.6065 0.5495 0.3688 +61820TIP3 H195523 3.522 7.015 11.204 -2.4938 1.0270 -1.0735 +61820TIP3 H295524 3.529 6.875 11.145 -2.8855 1.0911 -1.2743 +61821TIP3 OH295525 7.620 8.470 13.273 -0.0174 0.1145 -0.0757 +61821TIP3 H195526 7.703 8.516 13.288 0.0261 0.0741 -0.1893 +61821TIP3 H295527 7.563 8.500 13.343 -0.2929 1.0601 -0.6881 +61822TIP3 OH295528 6.099 4.761 13.489 0.9026 -0.0549 0.3845 +61822TIP3 H195529 6.178 4.723 13.527 0.9346 0.5875 0.9756 +61822TIP3 H295530 6.044 4.781 13.565 0.6715 0.6000 0.0481 +61823TIP3 OH295531 5.973 0.212 9.954 -0.4015 -0.0946 0.5158 +61823TIP3 H195532 5.969 0.222 10.049 -1.9110 1.7308 0.3042 +61823TIP3 H295533 6.066 0.226 9.933 -0.7052 4.3869 1.3305 +61824TIP3 OH295534 11.343 8.502 11.807 -0.5770 0.4302 -0.0451 +61824TIP3 H195535 11.368 8.472 11.719 0.5338 2.1932 -0.3953 +61824TIP3 H295536 11.422 8.487 11.860 -0.7137 0.7940 0.2641 +61825TIP3 OH295537 5.408 3.573 8.859 0.6945 0.2295 0.3485 +61825TIP3 H195538 5.335 3.586 8.920 1.2769 0.8507 0.9347 +61825TIP3 H295539 5.419 3.657 8.816 -1.2604 -0.8079 -2.4548 +61826TIP3 OH295540 5.983 0.891 13.362 0.3996 0.3225 0.4574 +61826TIP3 H195541 5.921 0.878 13.290 1.1562 0.6434 -0.2593 +61826TIP3 H295542 6.064 0.851 13.332 0.3320 -0.8983 1.7429 +61827TIP3 OH295543 7.760 5.728 11.953 -0.3412 0.7204 0.1464 +61827TIP3 H195544 7.694 5.775 11.900 -0.5043 2.1250 1.5223 +61827TIP3 H295545 7.709 5.680 12.017 -0.1170 -0.5790 -0.6158 +61828TIP3 OH295546 9.420 6.062 11.362 -0.6943 0.1820 -0.3593 +61828TIP3 H195547 9.486 6.024 11.420 -2.0414 1.7218 2.3554 +61828TIP3 H295548 9.342 6.071 11.416 -2.0605 1.7379 -2.4291 +61829TIP3 OH295549 10.655 4.485 10.140 0.0849 -0.4643 -0.1787 +61829TIP3 H195550 10.731 4.489 10.198 0.9040 -0.9707 -1.1731 +61829TIP3 H295551 10.587 4.442 10.191 0.2900 0.4465 0.9072 +61830TIP3 OH295552 8.317 8.298 8.780 0.2294 -0.3079 0.0230 +61830TIP3 H195553 8.223 8.286 8.771 -0.1416 3.2042 -3.7673 +61830TIP3 H295554 8.356 8.225 8.731 -0.5207 -1.2213 0.7651 +61831TIP3 OH295555 2.559 0.568 12.882 -0.2803 0.3556 0.2057 +61831TIP3 H195556 2.603 0.484 12.870 -1.0476 0.1445 -1.3385 +61831TIP3 H295557 2.473 0.555 12.842 0.5408 2.6901 -2.6535 +61832TIP3 OH295558 8.566 2.429 11.985 -0.0189 0.5256 -0.2434 +61832TIP3 H195559 8.554 2.516 12.023 -1.5179 -0.4634 1.6878 +61832TIP3 H295560 8.585 2.372 12.059 -0.3372 -1.0310 -1.3132 +61833TIP3 OH295561 8.262 9.401 12.749 -0.4451 -0.1780 0.1750 +61833TIP3 H195562 8.203 9.415 12.824 -0.2738 0.7293 0.1502 +61833TIP3 H295563 8.224 9.452 12.679 -0.8515 -1.3861 -0.5201 +61834TIP3 OH295564 3.035 4.037 12.677 0.0892 0.4009 0.7002 +61834TIP3 H195565 3.107 4.039 12.613 1.3216 -1.0793 1.9848 +61834TIP3 H295566 2.981 4.113 12.653 0.9977 0.4459 -1.5040 +61835TIP3 OH295567 10.304 0.803 12.039 -0.0795 -0.3094 0.2698 +61835TIP3 H195568 10.330 0.762 11.956 0.9441 0.6654 0.0876 +61835TIP3 H295569 10.312 0.733 12.104 -2.5469 -1.5712 -0.6655 +61836TIP3 OH295570 8.533 11.517 9.380 -0.9711 0.1911 -0.4501 +61836TIP3 H195571 8.601 11.458 9.414 -0.8593 -0.6526 -2.0375 +61836TIP3 H295572 8.512 11.574 9.454 1.6760 0.6883 0.0279 +61837TIP3 OH295573 3.176 6.868 13.137 -0.0995 0.3690 0.1029 +61837TIP3 H195574 3.108 6.857 13.204 -1.4663 1.1071 -1.1029 +61837TIP3 H295575 3.159 6.954 13.100 0.2506 -0.2443 -1.5791 +61838TIP3 OH295576 3.550 4.316 12.821 -0.8085 -0.6140 0.0681 +61838TIP3 H195577 3.604 4.237 12.817 -0.5044 -0.5352 1.7618 +61838TIP3 H295578 3.466 4.285 12.858 -1.3281 -0.4382 -0.9320 +61839TIP3 OH295579 9.156 9.779 14.023 -0.0380 0.4154 -0.3436 +61839TIP3 H195580 9.063 9.778 14.046 0.0665 0.4720 0.0920 +61839TIP3 H295581 9.177 9.872 14.013 -0.2005 0.3728 -1.1748 +61840TIP3 OH295582 0.348 9.881 10.995 -0.9258 -0.0992 -0.4136 +61840TIP3 H195583 0.274 9.862 10.938 -1.8827 0.0475 0.7462 +61840TIP3 H295584 0.313 9.939 11.062 0.4978 0.8347 -0.4311 +61841TIP3 OH295585 5.927 8.919 11.731 -0.1358 -0.1344 0.4037 +61841TIP3 H195586 5.900 8.980 11.799 1.4619 -1.5154 2.3881 +61841TIP3 H295587 5.968 8.974 11.664 -0.4986 1.1391 1.1940 +61842TIP3 OH295588 0.335 0.530 12.745 -0.5457 0.2557 -0.2198 +61842TIP3 H195589 0.358 0.543 12.653 1.6786 0.1420 0.2675 +61842TIP3 H295590 0.344 0.436 12.760 0.3984 0.4440 0.4256 +61843TIP3 OH295591 5.021 7.704 12.384 0.4740 0.6615 0.1234 +61843TIP3 H195592 5.057 7.775 12.437 0.5869 -0.0173 0.9744 +61843TIP3 H295593 4.993 7.638 12.447 3.7348 -1.7178 -0.6126 +61844TIP3 OH295594 3.035 9.849 14.115 0.7561 0.2020 -0.5770 +61844TIP3 H195595 2.950 9.807 14.123 0.2039 1.5082 0.8942 +61844TIP3 H295596 3.018 9.930 14.068 0.3806 2.3157 2.8223 +61845TIP3 OH295597 1.785 10.172 12.329 0.2775 -0.0196 -0.1469 +61845TIP3 H195598 1.787 10.266 12.312 -0.2505 -0.4041 -2.7337 +61845TIP3 H295599 1.720 10.162 12.399 -0.0353 1.5026 -0.1915 +61846TIP3 OH295600 8.948 6.992 12.649 0.4911 -0.3886 -0.4323 +61846TIP3 H195601 8.964 6.961 12.739 -0.8068 -0.8834 -0.3509 +61846TIP3 H295602 8.853 7.001 12.644 0.7225 2.7445 -0.7699 +61847TIP3 OH295603 8.594 9.989 12.093 -0.5981 -0.2005 -0.2312 +61847TIP3 H195604 8.543 10.013 12.170 -1.3609 -0.1985 -0.7253 +61847TIP3 H295605 8.672 9.946 12.128 1.2887 3.6367 0.8029 +61848TIP3 OH295606 5.758 3.426 8.927 -0.0385 -0.3135 -0.7901 +61848TIP3 H195607 5.814 3.364 8.974 -1.4385 -1.4255 -0.5236 +61848TIP3 H295608 5.683 3.438 8.985 -1.0710 -0.4895 -2.0640 +61849TIP3 OH295609 1.216 1.505 14.372 0.0502 -0.2707 -0.0478 +61849TIP3 H195610 1.215 1.430 14.313 -0.8031 -0.6730 0.4689 +61849TIP3 H295611 1.129 1.543 14.365 -0.0849 -0.3485 0.9681 +61850TIP3 OH295612 0.206 5.941 12.325 0.0567 -0.2586 -0.2378 +61850TIP3 H195613 0.135 5.879 12.305 -0.5807 -0.5625 2.5474 +61850TIP3 H295614 0.164 6.027 12.326 -0.7638 -0.5731 2.8809 +61851TIP3 OH295615 7.106 4.825 10.786 -0.5674 -0.6287 1.2806 +61851TIP3 H195616 7.082 4.819 10.693 -1.5781 -0.0062 1.4920 +61851TIP3 H295617 7.163 4.749 10.800 -1.1696 -1.2774 0.3758 +61852TIP3 OH295618 10.784 4.716 10.018 -0.2440 -0.3653 0.3613 +61852TIP3 H195619 10.701 4.678 10.046 -0.9395 0.5442 -0.3828 +61852TIP3 H295620 10.838 4.641 9.994 -0.9568 -0.9546 0.5602 +61853TIP3 OH295621 7.998 8.947 10.844 0.3340 -0.4143 -0.2995 +61853TIP3 H195622 7.980 8.962 10.751 -0.5715 0.4514 -0.0028 +61853TIP3 H295623 7.933 8.882 10.871 -1.3437 1.4520 0.3720 +61854TIP3 OH295624 3.986 3.088 13.972 -0.2599 0.0356 0.0240 +61854TIP3 H195625 3.932 3.026 14.021 -0.6851 1.0160 0.8414 +61854TIP3 H295626 3.926 3.125 13.907 0.5664 -2.0347 -2.0250 +61855TIP3 OH295627 3.417 7.438 9.776 -0.3933 -0.4368 -0.4425 +61855TIP3 H195628 3.342 7.499 9.770 -1.1665 -1.4475 -1.4534 +61855TIP3 H295629 3.378 7.351 9.765 1.1013 -0.9011 -2.5226 +61856TIP3 OH295630 8.721 2.906 13.886 0.0396 0.0115 0.2944 +61856TIP3 H195631 8.653 2.904 13.954 1.3717 -0.0357 1.6924 +61856TIP3 H295632 8.789 2.963 13.922 2.1242 -2.3743 0.3887 +61857TIP3 OH295633 7.621 1.188 11.958 0.2197 -0.1436 0.4636 +61857TIP3 H195634 7.610 1.281 11.939 0.0756 0.0869 1.6100 +61857TIP3 H295635 7.632 1.147 11.872 0.3624 0.9354 -0.0466 +61858TIP3 OH295636 10.361 3.936 13.927 0.1517 -0.0712 -0.2932 +61858TIP3 H195637 10.454 3.944 13.909 0.2724 -2.3944 -1.0111 +61858TIP3 H295638 10.322 4.014 13.887 1.7545 1.0362 0.1771 +61859TIP3 OH295639 2.935 3.963 14.756 0.0900 0.3447 -0.1701 +61859TIP3 H195640 2.961 3.942 14.846 -1.8120 -0.5163 0.2347 +61859TIP3 H295641 2.946 4.058 14.750 1.4236 0.2616 0.5391 +61860TIP3 OH295642 7.196 4.550 11.976 -0.0286 0.3076 -0.0112 +61860TIP3 H195643 7.152 4.538 11.892 0.0474 1.4852 -0.2490 +61860TIP3 H295644 7.191 4.645 11.992 0.9112 0.2464 0.7753 +61861TIP3 OH295645 5.789 9.083 11.313 0.6936 0.0305 -0.1211 +61861TIP3 H195646 5.852 9.015 11.338 0.5424 0.1473 0.5927 +61861TIP3 H295647 5.813 9.105 11.223 -0.0179 -1.8427 -0.8282 +61862TIP3 OH295648 7.859 5.002 15.669 0.2161 -0.0657 0.0285 +61862TIP3 H195649 7.767 4.981 15.657 0.1472 0.6557 -0.8571 +61862TIP3 H295650 7.861 5.096 15.685 0.7930 -0.0834 0.1053 +61863TIP3 OH295651 7.951 6.524 13.399 0.1608 0.3768 -0.2692 +61863TIP3 H195652 7.967 6.438 13.361 -0.9033 -0.2021 0.5278 +61863TIP3 H295653 7.998 6.585 13.342 0.2851 -0.6499 -1.2951 +61864TIP3 OH295654 9.946 6.626 14.924 0.0374 -0.2703 0.4616 +61864TIP3 H195655 9.910 6.547 14.964 -1.1220 0.0960 0.2008 +61864TIP3 H295656 9.968 6.683 14.998 0.0058 -0.4754 0.6284 +61865TIP3 OH295657 8.256 4.297 13.187 0.3263 -0.0097 -0.5944 +61865TIP3 H195658 8.323 4.296 13.256 -1.3632 -0.6818 1.1415 +61865TIP3 H295659 8.237 4.205 13.171 -0.2669 0.1720 -0.9663 +61866TIP3 OH295660 3.496 8.902 9.251 -0.5079 0.7750 -0.1152 +61866TIP3 H195661 3.542 8.829 9.209 -0.4401 0.3101 0.7589 +61866TIP3 H295662 3.516 8.894 9.344 -1.9436 0.8596 0.2302 +61867TIP3 OH295663 8.715 10.487 13.004 -0.3674 0.2297 0.4217 +61867TIP3 H195664 8.685 10.528 13.085 -1.0358 -1.3262 1.0019 +61867TIP3 H295665 8.809 10.502 13.003 -0.4975 1.1600 0.9438 +61868TIP3 OH295666 6.865 9.813 12.002 0.0635 0.1074 -0.5024 +61868TIP3 H195667 6.902 9.880 11.945 0.5747 1.8383 1.7043 +61868TIP3 H295668 6.775 9.840 12.017 -0.1498 -0.4805 -0.6837 +61869TIP3 OH295669 0.390 7.806 14.599 0.4148 0.6134 -0.3034 +61869TIP3 H195670 0.333 7.782 14.673 -0.4887 -0.7219 -1.3882 +61869TIP3 H295671 0.477 7.779 14.627 -0.1233 -1.2050 -0.2493 +61870TIP3 OH295672 10.827 11.121 14.673 0.4997 0.2522 0.1104 +61870TIP3 H195673 10.885 11.194 14.653 -0.8730 1.4344 0.2421 +61870TIP3 H295674 10.872 11.072 14.742 3.0746 -1.1099 -2.3896 +61871TIP3 OH295675 11.482 3.563 11.578 0.2679 -0.0743 0.5109 +61871TIP3 H195676 11.391 3.582 11.557 -0.1497 -1.8755 0.5255 +61871TIP3 H295677 11.527 3.647 11.570 -1.5846 1.1026 1.6531 +61872TIP3 OH295678 7.657 7.456 12.441 -0.8312 0.4893 -0.0883 +61872TIP3 H195679 7.664 7.532 12.383 -2.3846 0.5307 -0.2810 +61872TIP3 H295680 7.670 7.381 12.384 0.6403 0.5905 0.0886 +61873TIP3 OH295681 1.439 6.346 11.486 0.1244 -0.0011 -0.3394 +61873TIP3 H195682 1.351 6.327 11.519 -0.2994 1.5106 -0.5068 +61873TIP3 H295683 1.460 6.432 11.524 0.1700 1.1986 -2.8344 +61874TIP3 OH295684 10.298 11.076 14.839 -0.2762 -1.1698 0.1106 +61874TIP3 H195685 10.388 11.096 14.864 -0.3782 1.1614 -1.1186 +61874TIP3 H295686 10.246 11.104 14.915 -0.1008 -0.3620 -0.0516 +61875TIP3 OH295687 5.094 7.552 14.967 0.5326 0.0597 0.3477 +61875TIP3 H195688 5.183 7.540 14.999 0.5266 -0.3655 0.2238 +61875TIP3 H295689 5.038 7.534 15.043 0.4416 -2.8449 -0.2745 +61876TIP3 OH295690 8.626 5.793 14.771 0.3959 0.5568 0.1567 +61876TIP3 H195691 8.687 5.832 14.835 0.7258 -1.0320 0.8610 +61876TIP3 H295692 8.586 5.720 14.818 -1.3432 0.9540 -0.6372 +61877TIP3 OH295693 1.493 5.171 9.092 0.8107 -0.1109 -0.4490 +61877TIP3 H195694 1.457 5.097 9.140 -1.1989 0.7755 -0.4747 +61877TIP3 H295695 1.418 5.207 9.044 2.2891 0.3192 -2.5798 +61878TIP3 OH295696 7.259 9.622 8.090 0.0508 -0.5788 -0.6455 +61878TIP3 H195697 7.233 9.714 8.093 0.9385 -0.3301 0.1941 +61878TIP3 H295698 7.268 9.603 7.996 -1.2788 -0.1580 -0.8696 +61879TIP3 OH295699 9.420 0.430 14.514 -0.3571 0.0410 0.2603 +61879TIP3 H195700 9.437 0.465 14.427 -1.4923 -3.7640 -1.6966 +61879TIP3 H295701 9.496 0.376 14.534 -0.5346 0.1272 1.2302 +61880TIP3 OH295702 11.264 6.481 12.270 -0.0108 0.3217 -0.4218 +61880TIP3 H195703 11.244 6.572 12.248 -1.4039 0.4283 1.0762 +61880TIP3 H295704 11.332 6.487 12.337 -0.3602 0.2842 -0.0610 +61881TIP3 OH295705 6.603 8.372 10.676 -0.0009 -0.0574 -0.1312 +61881TIP3 H195706 6.673 8.362 10.611 -0.0586 -1.0365 -0.0638 +61881TIP3 H295707 6.523 8.349 10.629 0.0099 -1.2251 0.3852 +61882TIP3 OH295708 11.388 11.153 12.086 0.5497 -0.2874 0.3689 +61882TIP3 H195709 11.406 11.247 12.093 -0.6578 0.0835 -1.1895 +61882TIP3 H295710 11.474 11.112 12.095 1.9926 1.2667 -4.0557 +61883TIP3 OH295711 8.984 5.642 14.003 -0.6967 0.1160 0.0918 +61883TIP3 H195712 8.900 5.673 13.970 0.6254 0.3233 -3.4331 +61883TIP3 H295713 9.033 5.721 14.023 -0.2889 0.0872 -0.7756 +61884TIP3 OH295714 5.925 9.073 8.505 0.2415 0.3732 -0.2194 +61884TIP3 H195715 5.974 8.992 8.522 0.1202 0.2078 -0.6673 +61884TIP3 H295716 5.961 9.135 8.568 0.5622 0.0619 -0.0908 +61885TIP3 OH295717 7.421 1.641 8.251 0.4293 -0.2253 -0.0763 +61885TIP3 H195718 7.433 1.574 8.184 0.3731 0.0432 -0.3600 +61885TIP3 H295719 7.346 1.611 8.302 1.7600 -1.5085 1.2124 +61886TIP3 OH295720 11.330 2.952 8.532 0.8215 -0.0472 -0.1774 +61886TIP3 H195721 11.358 2.888 8.597 1.9389 0.6096 0.0070 +61886TIP3 H295722 11.305 2.899 8.456 -0.4614 -0.8204 0.7332 +61887TIP3 OH295723 7.193 0.964 14.881 -0.4478 -0.8294 0.3123 +61887TIP3 H195724 7.266 0.914 14.919 -0.9021 -1.3957 0.4573 +61887TIP3 H295725 7.148 1.001 14.957 0.4076 0.5706 0.1651 +61888TIP3 OH295726 7.235 7.434 10.941 -0.1770 0.4290 0.3969 +61888TIP3 H195727 7.162 7.450 10.882 -1.2904 -0.4806 1.4623 +61888TIP3 H295728 7.290 7.372 10.894 -0.9348 -0.1161 0.2070 +61889TIP3 OH295729 0.804 9.004 11.898 -0.1642 -0.1335 0.2648 +61889TIP3 H195730 0.824 9.042 11.984 0.7591 0.1453 -0.0620 +61889TIP3 H295731 0.768 8.918 11.918 0.6970 -0.3603 0.9207 +61890TIP3 OH295732 8.721 3.084 11.673 0.3114 -0.3030 0.4166 +61890TIP3 H195733 8.794 3.118 11.621 0.4082 -1.4993 -0.2670 +61890TIP3 H295734 8.643 3.121 11.631 0.4048 -1.0295 -0.4153 +61891TIP3 OH295735 8.343 8.434 12.560 -0.3844 0.3243 0.1555 +61891TIP3 H195736 8.356 8.431 12.654 0.1286 1.4896 0.1315 +61891TIP3 H295737 8.329 8.527 12.540 0.2151 0.1869 -1.0022 +61892TIP3 OH295738 4.972 1.337 10.010 -0.2276 0.6625 -0.1537 +61892TIP3 H195739 4.918 1.267 10.047 -3.0403 1.4397 -2.4105 +61892TIP3 H295740 5.026 1.294 9.944 -0.8846 0.3999 -0.5255 +61893TIP3 OH295741 11.373 4.940 14.415 0.3367 0.4377 0.0527 +61893TIP3 H195742 11.342 4.851 14.436 -0.0723 0.9655 1.9041 +61893TIP3 H295743 11.463 4.941 14.447 0.8736 0.2206 -1.4187 +61894TIP3 OH295744 3.259 6.466 9.295 0.1688 -0.1936 -0.4381 +61894TIP3 H195745 3.350 6.471 9.266 0.2945 1.1693 0.1206 +61894TIP3 H295746 3.258 6.510 9.380 -0.8105 -1.2184 0.1172 +61895TIP3 OH295747 8.261 3.768 8.275 0.1266 -0.4700 0.3094 +61895TIP3 H195748 8.220 3.682 8.267 -0.3838 -0.6819 3.7364 +61895TIP3 H295749 8.343 3.760 8.226 -1.0262 -2.0303 -1.5342 +61896TIP3 OH295750 10.624 5.006 8.653 -0.1534 -0.3080 -0.1912 +61896TIP3 H195751 10.612 5.101 8.659 -0.4591 -0.3838 0.4457 +61896TIP3 H295752 10.603 4.973 8.741 -1.6676 -1.1555 -0.8345 +61897TIP3 OH295753 3.277 10.329 9.260 0.7521 -0.2141 0.4360 +61897TIP3 H195754 3.225 10.255 9.231 -1.5513 1.0576 1.0209 +61897TIP3 H295755 3.341 10.344 9.190 -1.3042 -0.3387 -1.5659 +61898TIP3 OH295756 9.056 0.482 8.985 -0.2080 0.9601 -0.1949 +61898TIP3 H195757 9.005 0.478 9.066 -1.2075 0.8422 -0.8120 +61898TIP3 H295758 9.027 0.563 8.942 1.0652 1.5635 0.0298 +61899TIP3 OH295759 10.022 4.391 12.933 -0.1961 -0.5599 -0.1022 +61899TIP3 H195760 10.057 4.379 13.021 -2.0838 -0.7352 0.6562 +61899TIP3 H295761 9.935 4.353 12.936 0.3319 -2.2268 -2.5577 +61900TIP3 OH295762 1.155 9.841 14.548 0.0856 0.3407 0.0735 +61900TIP3 H195763 1.122 9.830 14.637 0.2428 3.0258 0.5572 +61900TIP3 H295764 1.250 9.848 14.557 0.0605 1.2087 -0.1945 +61901TIP3 OH295765 9.049 1.240 12.623 0.2808 0.0864 0.0248 +61901TIP3 H195766 9.143 1.237 12.604 0.1168 -1.4809 -0.6795 +61901TIP3 H295767 9.043 1.217 12.716 0.6313 0.9639 0.2734 +61902TIP3 OH295768 11.519 8.771 11.687 0.1470 -0.1790 0.3381 +61902TIP3 H195769 11.434 8.815 11.689 0.0704 -0.2890 3.2069 +61902TIP3 H295770 11.581 8.840 11.663 -0.6621 -0.0286 -1.4664 +61903TIP3 OH295771 7.867 10.870 11.532 0.0323 0.1496 0.5305 +61903TIP3 H195772 7.799 10.937 11.533 -0.5313 -0.4028 -0.2104 +61903TIP3 H295773 7.840 10.808 11.465 0.2341 -1.1652 1.6157 +61904TIP3 OH295774 1.933 6.154 11.794 0.4735 -0.1423 -0.0611 +61904TIP3 H195775 1.842 6.177 11.777 0.7107 0.8154 -0.0747 +61904TIP3 H295776 1.931 6.108 11.878 -0.1527 -1.1028 -0.5899 +61905TIP3 OH295777 2.958 5.627 8.148 0.0378 -0.0361 -0.6758 +61905TIP3 H195778 3.032 5.630 8.208 -0.5704 -1.9519 0.2583 +61905TIP3 H295779 2.961 5.539 8.110 -1.5814 -0.0543 -0.8333 +61906TIP3 OH295780 5.961 3.188 13.923 -0.0392 -0.1280 -0.7541 +61906TIP3 H195781 5.917 3.153 14.001 0.3316 -0.7670 -0.8187 +61906TIP3 H295782 5.985 3.277 13.947 -1.1734 0.1655 -0.6474 +61907TIP3 OH295783 4.361 4.345 13.654 0.2239 -0.6651 0.3398 +61907TIP3 H195784 4.359 4.323 13.561 0.8962 -0.0138 0.1606 +61907TIP3 H295785 4.422 4.282 13.692 -0.0687 -0.9466 0.3560 +61908TIP3 OH295786 2.051 4.182 11.486 0.3576 -0.5379 -0.2923 +61908TIP3 H195787 2.047 4.100 11.534 0.5111 -0.8528 -0.8051 +61908TIP3 H295788 2.129 4.174 11.431 1.8006 0.9473 1.4143 +61909TIP3 OH295789 10.921 8.106 14.200 -0.2991 0.6288 0.1519 +61909TIP3 H195790 10.944 8.082 14.290 -1.4576 1.3523 0.6533 +61909TIP3 H295791 10.896 8.198 14.205 -2.7721 0.0662 -0.4071 +61910TIP3 OH295792 5.991 2.650 10.201 -0.3291 0.3708 -0.5165 +61910TIP3 H195793 6.035 2.616 10.123 1.7970 0.3255 0.6105 +61910TIP3 H295794 5.921 2.706 10.168 -0.6635 -1.0904 -2.4146 +61911TIP3 OH295795 0.731 2.459 7.655 0.2390 -0.2906 0.3836 +61911TIP3 H195796 0.753 2.480 7.564 0.8460 0.1122 0.6159 +61911TIP3 H295797 0.681 2.378 7.649 -0.8640 0.4184 -0.4127 +61912TIP3 OH295798 2.437 8.915 11.063 0.0015 0.1189 -0.1004 +61912TIP3 H195799 2.503 8.968 11.107 -0.0243 0.8873 -0.9716 +61912TIP3 H295800 2.353 8.950 11.093 -0.0475 -0.9684 1.1423 +61913TIP3 OH295801 0.441 10.567 13.325 0.5812 -0.6893 -0.9576 +61913TIP3 H195802 0.390 10.628 13.271 4.7644 2.6460 -1.6930 +61913TIP3 H295803 0.520 10.551 13.274 3.6487 0.5519 2.9285 +61914TIP3 OH295804 9.724 5.766 14.976 -0.5987 -0.0301 0.1898 +61914TIP3 H195805 9.673 5.842 15.003 -0.4105 0.4179 -0.6794 +61914TIP3 H295806 9.806 5.773 15.026 -0.7176 0.1514 0.3601 +61915TIP3 OH295807 10.221 7.519 10.569 0.4017 0.0909 -0.6086 +61915TIP3 H195808 10.168 7.443 10.591 1.6867 -0.6270 0.1523 +61915TIP3 H295809 10.158 7.587 10.543 -0.7828 -1.1369 -1.0427 +61916TIP3 OH295810 0.482 6.946 7.816 0.2483 0.2226 0.0002 +61916TIP3 H195811 0.412 6.995 7.773 0.1419 0.0521 -0.0207 +61916TIP3 H295812 0.516 6.887 7.749 1.4108 1.3292 -0.4363 +61917TIP3 OH295813 3.059 6.861 9.083 0.6389 -0.0118 0.4878 +61917TIP3 H195814 3.019 6.857 8.996 3.2111 -1.0985 -0.7440 +61917TIP3 H295815 3.036 6.778 9.124 1.7415 -0.7186 -0.2915 +61918TIP3 OH295816 2.225 6.477 14.805 -0.6139 0.3985 0.0584 +61918TIP3 H195817 2.266 6.523 14.731 0.4092 -0.9084 -0.2401 +61918TIP3 H295818 2.177 6.405 14.764 0.5679 -0.7827 0.6614 +61919TIP3 OH295819 5.409 4.271 14.412 0.2139 -0.2625 0.1994 +61919TIP3 H195820 5.403 4.215 14.335 0.3372 0.3518 -0.2620 +61919TIP3 H295821 5.434 4.211 14.483 1.7789 -0.5776 -0.5764 +61920TIP3 OH295822 0.562 2.803 14.113 -0.7605 -0.2435 -0.2006 +61920TIP3 H195823 0.654 2.796 14.087 -0.4142 -1.5504 1.2410 +61920TIP3 H295824 0.520 2.724 14.076 -0.9421 -0.4873 0.5178 +61921TIP3 OH295825 9.729 7.438 11.588 -0.3833 0.1050 0.6922 +61921TIP3 H195826 9.714 7.480 11.503 0.6383 1.3448 1.0959 +61921TIP3 H295827 9.668 7.481 11.647 -0.0021 0.3665 0.9042 +61922TIP3 OH295828 10.663 0.080 12.132 0.4483 -0.0650 -0.1682 +61922TIP3 H195829 10.701 -0.007 12.115 1.9862 0.7075 -0.8558 +61922TIP3 H295830 10.711 0.112 12.209 -0.5839 -0.0720 0.5007 +61923TIP3 OH295831 11.407 6.645 14.266 0.8569 -0.2267 0.0300 +61923TIP3 H195832 11.394 6.557 14.229 0.4867 -0.3204 0.3757 +61923TIP3 H295833 11.329 6.660 14.320 0.5005 0.6636 -0.7082 +61924TIP3 OH295834 5.017 7.472 12.052 0.1861 0.1339 0.2712 +61924TIP3 H195835 4.943 7.533 12.057 1.1310 1.2417 1.4203 +61924TIP3 H295836 5.077 7.512 11.989 -0.4683 -1.1072 -1.1818 +61925TIP3 OH295837 2.953 2.598 14.497 0.1971 -0.3412 -0.1664 +61925TIP3 H195838 2.875 2.544 14.490 -0.5268 0.5749 0.5089 +61925TIP3 H295839 2.941 2.666 14.431 -1.2115 1.7101 2.0105 +61926TIP3 OH295840 3.939 11.265 10.346 -0.3111 0.0917 0.3971 +61926TIP3 H195841 3.924 11.171 10.356 0.2444 0.1440 2.1305 +61926TIP3 H295842 4.032 11.277 10.366 -0.1620 0.9068 -0.7089 +61927TIP3 OH295843 7.603 2.373 14.575 -0.5281 -0.3630 -0.1899 +61927TIP3 H195844 7.556 2.411 14.501 -0.0799 -1.2017 -0.9344 +61927TIP3 H295845 7.688 2.349 14.539 1.2202 2.6208 1.4685 +61928TIP3 OH295846 1.930 1.984 12.292 -0.1116 -0.4035 -0.2618 +61928TIP3 H195847 1.895 1.898 12.271 1.3183 -1.3033 0.8433 +61928TIP3 H295848 2.011 1.990 12.242 1.6662 -1.2536 2.3129 +61929TIP3 OH295849 4.088 10.304 9.844 0.8712 0.3700 -0.0418 +61929TIP3 H195850 4.087 10.240 9.772 0.1051 0.3704 -0.0349 +61929TIP3 H295851 4.056 10.385 9.804 1.5597 0.6870 0.0237 +61930TIP3 OH295852 11.081 9.992 8.626 -0.2720 -0.1646 -0.0869 +61930TIP3 H195853 11.091 10.047 8.703 -1.0483 -0.2477 0.0874 +61930TIP3 H295854 11.128 9.911 8.647 -2.2864 -1.0681 1.2177 +61931TIP3 OH295855 2.356 2.874 9.141 -0.9989 -0.1807 0.3636 +61931TIP3 H195856 2.386 2.787 9.168 -0.7429 0.3385 1.8447 +61931TIP3 H295857 2.388 2.932 9.210 0.3592 1.3577 -1.4800 +61932TIP3 OH295858 8.181 7.590 11.561 0.3378 0.1377 -0.2032 +61932TIP3 H195859 8.142 7.608 11.475 -0.7271 2.1582 0.6273 +61932TIP3 H295860 8.275 7.601 11.548 0.2452 -0.2307 -1.2568 +61933TIP3 OH295861 6.047 7.272 13.005 -0.2736 0.3857 -0.2989 +61933TIP3 H195862 6.040 7.359 13.045 0.6038 0.2278 0.2334 +61933TIP3 H295863 5.995 7.278 12.925 -2.6603 0.5191 1.1662 +61934TIP3 OH295864 6.939 8.247 8.993 0.2780 -0.2968 0.2393 +61934TIP3 H195865 6.994 8.177 9.029 0.7790 -0.5709 -1.0083 +61934TIP3 H295866 6.900 8.208 8.914 -1.3634 0.0437 0.8293 +61935TIP3 OH295867 1.400 8.774 13.005 -0.5258 -0.3504 -0.3617 +61935TIP3 H195868 1.309 8.747 12.997 -0.4515 -0.1787 -2.1260 +61935TIP3 H295869 1.397 8.870 13.006 -0.3535 -0.3366 -0.7841 +61936TIP3 OH295870 9.356 4.864 15.517 -0.0902 -0.3484 0.0813 +61936TIP3 H195871 9.384 4.789 15.569 0.6823 -0.6878 -0.7992 +61936TIP3 H295872 9.261 4.857 15.512 0.0629 -2.1733 -1.2920 +61937TIP3 OH295873 3.382 3.940 8.552 0.3337 0.1411 0.3325 +61937TIP3 H195874 3.395 3.854 8.510 1.4338 -0.4047 1.7126 +61937TIP3 H295875 3.447 3.996 8.511 1.8085 -0.5417 1.6265 +61938TIP3 OH295876 0.203 3.167 10.653 -0.2810 0.2678 -0.4825 +61938TIP3 H195877 0.155 3.203 10.578 0.9079 0.4161 -1.1897 +61938TIP3 H295878 0.192 3.233 10.722 -2.9725 -0.7041 0.1714 +61939TIP3 OH295879 7.906 8.211 14.806 -0.1129 -0.5199 -0.1035 +61939TIP3 H195880 7.995 8.213 14.771 0.4563 -1.5402 1.2105 +61939TIP3 H295881 7.851 8.247 14.736 1.3252 0.1324 -0.9258 +61940TIP3 OH295882 10.258 11.228 13.947 -0.0664 0.1531 -1.2118 +61940TIP3 H195883 10.204 11.258 14.021 0.4947 -2.3409 0.3570 +61940TIP3 H295884 10.213 11.149 13.916 2.6137 -2.2107 0.3616 +61941TIP3 OH295885 5.793 6.989 15.460 0.1010 -0.2654 0.1747 +61941TIP3 H195886 5.799 6.941 15.543 -2.5437 0.8027 1.0657 +61941TIP3 H295887 5.772 7.079 15.485 -0.4301 0.1580 -1.6380 +61942TIP3 OH295888 10.746 1.231 14.168 -0.0617 -0.0619 0.1831 +61942TIP3 H195889 10.746 1.149 14.217 0.7471 -0.3355 -0.2634 +61942TIP3 H295890 10.681 1.218 14.099 0.0318 -0.3086 0.1436 +61943TIP3 OH295891 10.677 0.260 9.196 0.3738 0.1541 -0.4203 +61943TIP3 H195892 10.615 0.277 9.126 -2.6706 -1.0260 1.7670 +61943TIP3 H295893 10.703 0.169 9.183 1.2336 0.4722 -0.9988 +61944TIP3 OH295894 5.155 3.276 10.728 0.4385 -0.0533 -0.6009 +61944TIP3 H195895 5.198 3.213 10.671 0.4886 1.1603 -1.9527 +61944TIP3 H295896 5.141 3.353 10.673 -0.2867 0.8563 0.7943 +61945TIP3 OH295897 1.891 9.061 12.365 0.7413 0.2924 0.0136 +61945TIP3 H195898 1.835 8.983 12.368 0.5901 0.3120 -1.6582 +61945TIP3 H295899 1.971 9.034 12.410 1.7150 -1.7400 -2.6283 +61946TIP3 OH295900 10.696 9.816 14.162 -0.4906 0.0575 -0.1259 +61946TIP3 H195901 10.704 9.771 14.246 2.0304 0.0119 -0.3176 +61946TIP3 H295902 10.744 9.898 14.174 0.0506 -0.0215 -1.5462 +61947TIP3 OH295903 5.644 0.887 13.372 -0.0086 0.5179 0.1503 +61947TIP3 H195904 5.625 0.960 13.312 0.4585 -0.1659 -0.8679 +61947TIP3 H295905 5.728 0.852 13.341 -1.1365 -1.6981 -0.6930 +61948TIP3 OH295906 11.029 4.535 12.030 0.1697 -0.3065 -0.1328 +61948TIP3 H195907 11.117 4.562 12.004 -0.6897 2.7003 -0.2839 +61948TIP3 H295908 11.041 4.496 12.117 1.5167 1.4570 0.5463 +61949TIP3 OH295909 10.272 6.892 14.999 0.2391 -0.8914 -0.4875 +61949TIP3 H195910 10.289 6.835 15.074 -0.2444 3.1390 3.0631 +61949TIP3 H295911 10.356 6.933 14.980 0.2620 -1.5694 -1.9370 +61950TIP3 OH295912 10.398 5.395 15.300 0.5949 -0.0723 -0.1165 +61950TIP3 H195913 10.311 5.359 15.286 1.3376 -2.2616 0.4861 +61950TIP3 H295914 10.384 5.472 15.355 -0.7768 -2.1460 2.6665 +61951TIP3 OH295915 1.423 5.455 11.885 -0.2342 -0.1061 -0.6881 +61951TIP3 H195916 1.331 5.449 11.860 -0.6386 0.6193 0.5142 +61951TIP3 H295917 1.439 5.548 11.898 0.8212 -0.1723 -1.3454 +61952TIP3 OH295918 1.168 9.545 11.654 0.3236 0.1873 -0.3467 +61952TIP3 H195919 1.213 9.615 11.701 0.2610 -1.0362 1.5989 +61952TIP3 H295920 1.075 9.569 11.659 0.4564 1.1024 -1.6759 +61953TIP3 OH295921 10.596 4.938 12.236 -0.2093 0.8001 0.8710 +61953TIP3 H195922 10.506 4.910 12.253 -0.3601 1.3254 0.9503 +61953TIP3 H295923 10.588 5.002 12.165 -0.0102 1.6084 1.5705 +61954TIP3 OH295924 5.354 7.068 10.454 0.1271 0.7401 -0.1539 +61954TIP3 H195925 5.424 7.120 10.494 1.3500 0.8111 -2.2149 +61954TIP3 H295926 5.398 6.989 10.422 -0.7294 0.7663 -1.4713 +61955TIP3 OH295927 6.818 6.443 14.116 -0.1515 -0.5894 0.3564 +61955TIP3 H195928 6.852 6.358 14.145 1.7070 0.8269 2.6962 +61955TIP3 H295929 6.739 6.455 14.168 -0.3399 -0.8026 0.1242 +61956TIP3 OH295930 7.717 6.188 14.643 -0.1500 0.2008 0.2695 +61956TIP3 H195931 7.625 6.164 14.656 -0.0189 0.6504 2.3641 +61956TIP3 H295932 7.722 6.279 14.670 0.5008 0.9032 -2.0544 +61957TIP3 OH295933 5.578 11.084 10.440 -0.5207 -0.3405 -0.0137 +61957TIP3 H195934 5.518 11.022 10.480 -0.0214 -0.1538 1.0678 +61957TIP3 H295935 5.548 11.170 10.471 -2.7919 0.3344 -3.4884 +61958TIP3 OH295936 4.148 2.943 12.797 0.1526 -0.1984 0.6137 +61958TIP3 H195937 4.127 2.867 12.850 -1.1834 1.6833 2.9736 +61958TIP3 H295938 4.176 3.010 12.860 1.1478 1.3531 -1.3346 +61959TIP3 OH295939 5.353 5.802 8.520 -0.2962 -0.1020 0.4017 +61959TIP3 H195940 5.325 5.739 8.453 1.1975 -0.5915 0.1971 +61959TIP3 H295941 5.353 5.752 8.601 0.4164 -0.2389 0.3217 +61960TIP3 OH295942 6.817 0.306 14.440 -0.0759 -0.4640 -0.0246 +61960TIP3 H195943 6.868 0.271 14.367 -0.7990 -1.0967 -0.2412 +61960TIP3 H295944 6.861 0.388 14.463 0.0628 -0.1556 -1.2906 +61961TIP3 OH295945 9.615 5.341 10.489 0.5315 0.6825 0.0576 +61961TIP3 H195946 9.565 5.350 10.408 0.3498 -0.3008 0.0523 +61961TIP3 H295947 9.695 5.297 10.463 -0.6414 -2.0624 0.7808 +61962TIP3 OH295948 3.666 7.278 11.455 0.7313 0.7004 0.1133 +61962TIP3 H195949 3.587 7.282 11.508 0.7212 -0.3856 0.2118 +61962TIP3 H295950 3.688 7.369 11.437 -0.3334 1.0255 0.3874 +61963TIP3 OH295951 9.784 7.238 10.168 -0.2971 0.1335 0.1202 +61963TIP3 H195952 9.731 7.163 10.141 2.2432 -1.8853 0.4340 +61963TIP3 H295953 9.725 7.288 10.225 -2.2306 -1.3414 -0.4626 +61964TIP3 OH295954 10.208 7.964 11.872 0.6915 -0.2914 -0.2787 +61964TIP3 H195955 10.174 7.933 11.956 -0.2623 0.1917 -0.4746 +61964TIP3 H295956 10.263 7.893 11.840 -1.0247 -1.5693 -0.4749 +61965TIP3 OH295957 7.660 5.651 12.845 -0.0906 -0.1734 -0.1355 +61965TIP3 H195958 7.683 5.740 12.870 -0.6984 -0.0560 0.0153 +61965TIP3 H295959 7.736 5.598 12.870 -0.4746 0.0156 1.5123 +61966TIP3 OH295960 8.746 11.111 14.341 -0.3870 1.0332 0.1549 +61966TIP3 H195961 8.666 11.076 14.380 0.1746 0.1859 0.5880 +61966TIP3 H295962 8.747 11.203 14.368 -0.3870 0.6551 1.5688 +61967TIP3 OH295963 1.032 3.534 11.605 0.1514 -0.0006 0.3084 +61967TIP3 H195964 1.063 3.505 11.691 -0.9849 3.5086 2.0954 +61967TIP3 H295965 0.946 3.493 11.595 -0.1252 0.2844 1.3503 +61968TIP3 OH295966 1.800 7.405 14.601 -0.1985 -0.0689 -0.1734 +61968TIP3 H195967 1.838 7.408 14.689 -2.2371 -0.3687 0.7904 +61968TIP3 H295968 1.764 7.492 14.587 -0.6653 -0.2859 -0.3370 +61969TIP3 OH295969 10.469 6.174 9.616 0.1550 0.4045 0.0040 +61969TIP3 H195970 10.418 6.251 9.643 1.1318 1.3674 -0.7964 +61969TIP3 H295971 10.482 6.186 9.522 1.1953 -0.2037 0.0562 +61970TIP3 OH295972 10.509 6.372 11.821 0.2348 -0.0194 0.0767 +61970TIP3 H195973 10.500 6.421 11.902 0.7153 -0.3583 0.3375 +61970TIP3 H295974 10.430 6.318 11.817 0.5935 -0.6081 0.7386 +61971TIP3 OH295975 8.141 5.438 8.274 0.0632 -0.3516 -0.4520 +61971TIP3 H195976 8.090 5.361 8.246 -1.3892 0.3271 0.1846 +61971TIP3 H295977 8.102 5.462 8.358 -0.5441 1.9519 -1.3196 +61972TIP3 OH295978 6.588 6.598 13.163 0.1755 -0.3065 -0.1668 +61972TIP3 H195979 6.644 6.573 13.237 0.1106 -1.9022 -0.6234 +61972TIP3 H295980 6.502 6.614 13.202 0.6035 0.8709 0.3564 +61973TIP3 OH295981 5.575 0.874 9.214 -0.1199 -0.2023 -0.2182 +61973TIP3 H195982 5.508 0.920 9.264 0.3071 -0.3339 0.4789 +61973TIP3 H295983 5.591 0.930 9.138 -0.1267 0.4393 0.2530 +61974TIP3 OH295984 4.446 5.227 14.580 0.0956 -0.5393 0.2404 +61974TIP3 H195985 4.383 5.241 14.509 1.3681 -0.8968 -1.0000 +61974TIP3 H295986 4.421 5.292 14.646 0.6050 1.8472 -1.7412 +61975TIP3 OH295987 4.686 10.738 13.134 0.0378 -0.2054 0.0742 +61975TIP3 H195988 4.688 10.698 13.047 0.7707 -1.7433 0.7594 +61975TIP3 H295989 4.776 10.769 13.148 -0.3671 1.1519 -0.1823 +61976TIP3 OH295990 3.738 4.468 9.504 -0.0517 -0.4073 -0.2423 +61976TIP3 H195991 3.651 4.485 9.540 -0.0371 1.2572 -0.8951 +61976TIP3 H295992 3.797 4.481 9.578 -0.2655 -0.3340 -0.0829 +61977TIP3 OH295993 6.268 8.861 11.942 -0.2729 -0.7139 -0.1768 +61977TIP3 H195994 6.265 8.951 11.976 1.3836 0.1026 -2.0337 +61977TIP3 H295995 6.206 8.813 11.998 0.4512 1.0518 2.3275 +61978TIP3 OH295996 7.512 1.402 14.144 -0.0296 0.5665 -0.2669 +61978TIP3 H195997 7.445 1.465 14.115 0.4018 0.6885 -1.0378 +61978TIP3 H295998 7.556 1.376 14.063 -0.1186 -0.6451 0.0446 +61979TIP3 OH295999 4.451 7.598 12.637 -0.0573 0.2214 0.0008 +61979TIP3 H196000 4.381 7.663 12.643 -0.6899 -0.4597 0.1862 +61979TIP3 H296001 4.530 7.645 12.666 -0.1337 1.4173 -1.5800 +61980TIP3 OH296002 1.191 2.881 11.432 0.1278 0.3250 0.7938 +61980TIP3 H196003 1.106 2.925 11.437 0.5396 1.2322 0.1596 +61980TIP3 H296004 1.254 2.952 11.422 1.0565 -0.2867 2.0823 +61981TIP3 OH296005 0.929 4.795 8.135 0.3966 -0.0618 0.2699 +61981TIP3 H196006 0.906 4.851 8.060 0.2760 -2.5482 -1.7093 +61981TIP3 H296007 0.845 4.767 8.170 0.3530 -1.7885 -1.0731 +61982TIP3 OH296008 5.661 6.913 9.396 0.2333 0.0934 0.5529 +61982TIP3 H196009 5.720 6.987 9.387 -0.6225 0.6802 -0.5830 +61982TIP3 H296010 5.624 6.901 9.308 0.0025 -1.3791 0.8244 +61983TIP3 OH296011 10.817 0.547 9.530 0.5844 0.5852 0.2406 +61983TIP3 H196012 10.741 0.594 9.495 1.0447 0.3861 -1.1120 +61983TIP3 H296013 10.782 0.495 9.603 -0.3596 1.3076 0.3247 +61984TIP3 OH296014 8.252 10.957 12.061 -0.3970 0.4751 -0.0210 +61984TIP3 H196015 8.296 10.876 12.087 -1.8387 0.2261 1.9080 +61984TIP3 H296016 8.318 11.007 12.013 1.0972 -1.0306 0.3948 +61985TIP3 OH296017 8.614 1.434 7.979 0.2023 0.1451 0.2144 +61985TIP3 H196018 8.704 1.419 7.951 0.6151 2.7279 -0.0060 +61985TIP3 H296019 8.596 1.363 8.040 2.4174 -0.3535 0.3481 +61986TIP3 OH296020 10.100 3.827 15.502 0.1469 0.3110 -0.2567 +61986TIP3 H196021 10.150 3.804 15.580 2.6111 1.5527 -1.3645 +61986TIP3 H296022 10.135 3.772 15.433 -1.3187 -0.0657 -0.7495 +61987TIP3 OH296023 6.481 0.280 13.656 -0.1923 -0.0633 0.5119 +61987TIP3 H196024 6.400 0.233 13.673 0.4075 -0.6313 1.9032 +61987TIP3 H296025 6.455 0.373 13.655 -1.3724 -0.3296 -2.2269 +61988TIP3 OH296026 0.896 3.929 13.873 -0.4468 -0.4967 -0.0526 +61988TIP3 H196027 0.926 3.915 13.963 2.5866 -0.3698 -0.9157 +61988TIP3 H296028 0.920 3.848 13.828 0.7084 0.5008 -1.3064 +61989TIP3 OH296029 8.996 5.522 14.740 0.0127 0.2885 -0.3229 +61989TIP3 H196030 8.955 5.544 14.823 0.4487 -0.0562 -0.0089 +61989TIP3 H296031 9.010 5.606 14.696 1.7739 0.6831 0.8998 +61990TIP3 OH296032 5.226 10.559 12.161 -0.1927 -0.0710 0.3488 +61990TIP3 H196033 5.223 10.467 12.137 -2.3465 -0.4070 1.6867 +61990TIP3 H296034 5.310 10.570 12.205 1.3853 -0.6637 -2.3056 +61991TIP3 OH296035 5.736 5.169 13.127 0.0951 0.3858 0.5019 +61991TIP3 H196036 5.803 5.165 13.196 0.0367 0.4555 0.5639 +61991TIP3 H296037 5.664 5.217 13.168 -0.8253 -1.4293 1.1478 +61992TIP3 OH296038 10.983 5.033 12.414 0.0340 -0.1563 0.0451 +61992TIP3 H196039 10.993 5.004 12.324 1.0203 0.0728 0.0778 +61992TIP3 H296040 11.030 5.116 12.419 -1.6549 0.8360 0.2861 +61993TIP3 OH296041 4.280 0.714 13.214 0.5793 -0.1280 0.4530 +61993TIP3 H196042 4.376 0.710 13.212 0.6183 0.3739 1.0116 +61993TIP3 H296043 4.256 0.673 13.297 0.3484 0.3399 0.6188 +61994TIP3 OH296044 3.276 8.347 9.488 -0.0800 -0.3111 -0.5003 +61994TIP3 H196045 3.289 8.318 9.578 0.8042 -0.3802 -0.6375 +61994TIP3 H296046 3.295 8.269 9.435 6.2572 1.1105 -1.1537 +61995TIP3 OH296047 2.085 6.473 14.358 -0.1642 0.2027 0.5516 +61995TIP3 H196048 2.168 6.450 14.400 0.9004 3.4414 0.4891 +61995TIP3 H296049 2.110 6.525 14.282 -2.2147 -1.9552 -1.8122 +61996TIP3 OH296050 7.845 4.758 11.200 0.3902 -0.1540 0.4403 +61996TIP3 H196051 7.861 4.727 11.111 1.6215 -1.6287 1.1333 +61996TIP3 H296052 7.902 4.834 11.209 1.2658 -0.7958 0.3885 +61997TIP3 OH296053 11.168 6.482 10.310 0.4256 0.0733 0.3937 +61997TIP3 H196054 11.150 6.575 10.323 -0.1632 0.2145 -1.2136 +61997TIP3 H296055 11.260 6.478 10.285 0.1967 0.3333 -0.5011 +61998TIP3 OH296056 10.798 6.208 11.556 -0.3245 0.2719 -0.1872 +61998TIP3 H196057 10.760 6.121 11.571 1.4117 -0.5141 -0.1023 +61998TIP3 H296058 10.862 6.219 11.626 0.0113 1.3045 -0.6349 +61999TIP3 OH296059 8.132 1.929 13.233 -0.0772 -0.1602 -0.1476 +61999TIP3 H196060 8.191 1.866 13.276 2.3578 0.2802 -2.5351 +61999TIP3 H296061 8.175 2.013 13.246 -0.2047 0.2004 -1.7901 +62000TIP3 OH296062 11.411 6.056 12.099 0.5034 0.4352 0.1760 +62000TIP3 H196063 11.496 6.069 12.058 0.8320 -0.0990 0.6730 +62000TIP3 H296064 11.358 6.130 12.069 0.0725 -0.9377 -2.8655 +62001TIP3 OH296065 1.719 5.586 12.545 0.8324 -0.0814 -0.2827 +62001TIP3 H196066 1.736 5.677 12.569 -0.5754 0.7160 -2.1124 +62001TIP3 H296067 1.667 5.591 12.465 1.4273 -2.5190 -0.9058 +62002TIP3 OH296068 5.505 3.879 10.143 0.1445 0.0716 -0.0266 +62002TIP3 H196069 5.465 3.807 10.192 1.1941 -1.1249 -0.8565 +62002TIP3 H296070 5.444 3.896 10.071 -0.4544 0.5277 0.5691 +62003TIP3 OH296071 2.804 1.797 7.804 -0.1117 0.3092 -0.4401 +62003TIP3 H196072 2.783 1.766 7.716 -0.0334 0.4913 -0.5235 +62003TIP3 H296073 2.729 1.771 7.857 0.6452 -1.4521 -0.1680 +62004TIP3 OH296074 10.461 9.467 12.360 0.3716 0.3363 -0.3722 +62004TIP3 H196075 10.505 9.429 12.436 0.1523 -0.3438 -0.5814 +62004TIP3 H296076 10.480 9.561 12.366 0.0687 0.3467 0.7127 +62005TIP3 OH296077 11.380 7.564 11.308 -0.1300 -0.7855 -0.1218 +62005TIP3 H196078 11.332 7.491 11.349 0.5267 -0.8407 0.5788 +62005TIP3 H296079 11.464 7.566 11.354 -0.1831 0.4959 -0.0430 +62006TIP3 OH296080 2.811 0.142 8.765 0.1506 0.3742 -0.2817 +62006TIP3 H196081 2.871 0.207 8.729 1.2595 -1.1927 -1.3975 +62006TIP3 H296082 2.769 0.103 8.689 -0.3105 -0.3781 0.3445 +62007TIP3 OH296083 0.094 7.620 13.465 -0.1733 -0.1137 -0.2266 +62007TIP3 H196084 0.155 7.677 13.512 -0.3056 0.1366 -0.3590 +62007TIP3 H296085 0.018 7.613 13.522 0.0498 -0.5808 0.0265 +62008TIP3 OH296086 3.955 7.885 14.448 0.0883 -0.6000 0.1639 +62008TIP3 H196087 4.035 7.935 14.459 -0.4550 0.7039 -1.4196 +62008TIP3 H296088 3.886 7.951 14.437 -0.7160 -1.6454 -1.5819 +62009TIP3 OH296089 2.533 6.428 12.646 -0.5056 0.4569 0.6142 +62009TIP3 H196090 2.628 6.430 12.662 -0.3448 -1.0394 -0.0152 +62009TIP3 H296091 2.496 6.480 12.717 0.6184 -0.7723 2.1535 +62010TIP3 OH296092 5.441 8.580 8.411 0.7414 0.6126 0.3250 +62010TIP3 H196093 5.471 8.566 8.321 0.9229 0.7824 0.3600 +62010TIP3 H296094 5.517 8.559 8.465 0.7354 0.8432 0.4231 +62011TIP3 OH296095 6.896 1.332 13.237 0.1237 0.3739 0.5471 +62011TIP3 H196096 6.898 1.379 13.154 -0.6258 0.3741 0.5186 +62011TIP3 H296097 6.803 1.323 13.257 0.2951 0.3995 1.4007 +62012TIP3 OH296098 2.864 1.808 14.850 -0.7130 -0.2011 0.2904 +62012TIP3 H196099 2.792 1.749 14.872 -0.6774 0.0173 1.0060 +62012TIP3 H296100 2.844 1.890 14.896 -0.1403 -0.0547 0.2885 +62013TIP3 OH296101 2.450 7.879 14.236 0.1867 -0.4388 0.9069 +62013TIP3 H196102 2.365 7.844 14.211 -1.0195 1.8469 1.4671 +62013TIP3 H296103 2.513 7.820 14.196 -1.6349 -0.5186 -2.2000 +62014TIP3 OH296104 6.480 10.988 7.698 0.1483 0.0685 0.1342 +62014TIP3 H196105 6.571 11.008 7.718 0.2535 -0.6504 0.3928 +62014TIP3 H296106 6.453 11.058 7.638 0.6870 0.6218 0.5235 +62015TIP3 OH296107 4.737 10.080 11.450 0.1051 -0.0554 -0.0106 +62015TIP3 H196108 4.690 10.065 11.368 -1.6974 0.3567 0.8980 +62015TIP3 H296109 4.676 10.131 11.504 0.3788 -2.0870 2.3848 +62016TIP3 OH296110 3.520 2.562 12.270 0.1695 0.0054 -0.0461 +62016TIP3 H196111 3.599 2.612 12.253 0.2637 -0.2651 -0.4458 +62016TIP3 H296112 3.467 2.617 12.327 -0.2623 1.0808 -1.4336 +62017TIP3 OH296113 10.964 3.364 14.266 -0.3914 0.3339 -0.1497 +62017TIP3 H196114 10.968 3.287 14.209 -2.7240 -0.8443 1.1601 +62017TIP3 H296115 10.980 3.329 14.354 0.6255 1.7209 0.2433 +62018TIP3 OH296116 4.088 1.300 9.717 0.2200 0.0225 -0.0120 +62018TIP3 H196117 4.036 1.354 9.776 -1.1023 0.0976 -1.2058 +62018TIP3 H296118 4.166 1.278 9.768 -0.4884 0.7653 1.4618 +62019TIP3 OH296119 9.377 9.379 11.449 -0.0904 -0.6838 0.0011 +62019TIP3 H196120 9.358 9.450 11.509 0.6750 -0.9591 0.5941 +62019TIP3 H296121 9.425 9.420 11.378 -0.8043 -0.3931 -0.3215 +62020TIP3 OH296122 10.391 10.397 10.448 0.7683 0.4700 0.0835 +62020TIP3 H196123 10.452 10.388 10.375 0.3303 0.8896 -0.3525 +62020TIP3 H296124 10.412 10.482 10.487 0.7823 0.3980 0.2341 +62021TIP3 OH296125 5.619 8.505 12.359 0.3769 0.1525 0.0851 +62021TIP3 H196126 5.588 8.566 12.426 0.8515 0.0385 0.4154 +62021TIP3 H296127 5.601 8.549 12.276 -0.1646 0.3221 0.2868 +62022TIP3 OH296128 9.759 7.133 9.816 -0.1706 -0.1123 0.3832 +62022TIP3 H196129 9.756 7.113 9.910 1.3103 -0.2676 0.4289 +62022TIP3 H296130 9.853 7.141 9.797 -0.4592 0.0227 -1.0677 +62023TIP3 OH296131 9.584 1.528 14.978 -0.1609 0.2948 -0.3409 +62023TIP3 H196132 9.521 1.585 15.023 -0.9156 -1.2379 0.6518 +62023TIP3 H296133 9.616 1.469 15.047 -0.4502 -1.3476 -1.5525 +62024TIP3 OH296134 10.036 9.955 12.452 0.2931 0.1115 0.1889 +62024TIP3 H196135 10.060 9.882 12.394 0.7199 -0.4760 1.0864 +62024TIP3 H296136 10.028 10.030 12.394 -0.0801 -0.6278 -0.7528 +62025TIP3 OH296137 5.677 5.240 11.680 -0.4234 -0.0480 -0.1780 +62025TIP3 H196138 5.738 5.214 11.611 -2.5252 -1.1430 -1.7405 +62025TIP3 H296139 5.722 5.217 11.761 1.2606 -0.7463 -1.2398 +62026TIP3 OH296140 3.003 10.832 10.914 0.2336 0.0541 0.0358 +62026TIP3 H196141 3.072 10.783 10.870 0.5882 0.2566 0.3573 +62026TIP3 H296142 2.973 10.895 10.849 0.1640 -0.2132 -0.1934 +62027TIP3 OH296143 7.834 11.209 13.096 0.1407 0.5353 -0.0365 +62027TIP3 H196144 7.746 11.244 13.101 -0.0679 -0.1633 2.3375 +62027TIP3 H296145 7.825 11.126 13.050 -0.0619 1.3788 -1.6050 +62028TIP3 OH296146 10.314 5.611 14.158 0.4698 -0.3397 -0.0184 +62028TIP3 H196147 10.247 5.543 14.168 -0.1325 0.2631 0.1970 +62028TIP3 H296148 10.363 5.586 14.080 -0.2097 -0.6392 -0.3591 +62029TIP3 OH296149 2.498 4.762 14.047 0.0184 0.8312 -0.4059 +62029TIP3 H196150 2.428 4.801 13.995 0.1639 -0.1807 -1.3913 +62029TIP3 H296151 2.499 4.813 14.128 -1.9751 0.7585 -0.2897 +62030TIP3 OH296152 8.554 4.811 15.302 -0.4950 0.4799 0.4256 +62030TIP3 H196153 8.608 4.859 15.239 -2.4767 1.6935 -0.4816 +62030TIP3 H296154 8.596 4.726 15.309 1.1792 1.1531 -0.6619 +62031TIP3 OH296155 3.092 6.678 10.845 0.0909 -0.1750 -0.2352 +62031TIP3 H196156 3.183 6.651 10.853 1.0238 2.0747 -2.0929 +62031TIP3 H296157 3.082 6.749 10.909 -0.7542 -1.1472 0.7705 +62032TIP3 OH296158 10.149 10.559 14.416 0.6476 0.6309 -0.3692 +62032TIP3 H196159 10.147 10.485 14.355 1.3721 -0.3035 0.7124 +62032TIP3 H296160 10.191 10.525 14.495 -1.2650 1.4856 1.0997 +62033TIP3 OH296161 6.723 9.973 11.268 0.8706 -0.0917 0.1852 +62033TIP3 H196162 6.636 9.938 11.284 0.6387 -0.4119 -1.5998 +62033TIP3 H296163 6.755 9.998 11.355 -0.0972 -2.0234 1.1744 +62034TIP3 OH296164 2.115 10.504 10.368 -0.3480 0.1940 -0.3738 +62034TIP3 H196165 2.163 10.441 10.421 0.2928 0.3735 -0.7313 +62034TIP3 H296166 2.067 10.450 10.305 -1.1889 -0.0252 0.4276 +62035TIP3 OH296167 9.534 1.025 13.895 -0.2561 -0.3038 1.1302 +62035TIP3 H196168 9.520 0.954 13.957 -0.8427 -0.5249 0.7524 +62035TIP3 H296169 9.576 1.094 13.946 -0.1766 -0.7119 1.6259 +62036TIP3 OH296170 6.461 7.374 9.474 -0.0019 0.3095 -0.2024 +62036TIP3 H196171 6.500 7.404 9.392 0.0854 0.1056 -0.2356 +62036TIP3 H296172 6.379 7.423 9.480 0.3054 0.8210 -0.0795 +62037TIP3 OH296173 0.799 3.276 12.916 0.8047 0.1807 -0.3258 +62037TIP3 H196174 0.894 3.279 12.906 1.0208 0.8787 1.5141 +62037TIP3 H296175 0.775 3.365 12.942 0.0193 -0.5938 1.7923 +62038TIP3 OH296176 9.014 0.309 15.121 0.4169 -0.5679 0.3948 +62038TIP3 H196177 8.942 0.265 15.166 1.1017 -0.7013 1.3999 +62038TIP3 H296178 8.980 0.329 15.034 -0.3337 -1.9397 0.3560 +62039TIP3 OH296179 8.688 9.927 8.190 0.4101 -0.6813 -1.0930 +62039TIP3 H196180 8.766 9.884 8.154 1.1114 1.2830 -2.0471 +62039TIP3 H296181 8.722 9.997 8.245 -0.6833 -0.2021 -1.0075 +62040TIP3 OH296182 0.212 9.472 10.120 0.4577 -0.5202 0.4911 +62040TIP3 H196183 0.217 9.457 10.025 0.4238 -0.1192 0.4254 +62040TIP3 H296184 0.147 9.408 10.150 -0.1899 -0.0544 0.1109 +62041TIP3 OH296185 0.443 4.889 8.001 0.9595 -0.0045 -0.1253 +62041TIP3 H196186 0.382 4.820 7.975 0.1527 0.4720 0.4318 +62041TIP3 H296187 0.510 4.844 8.053 -0.0411 -0.2615 0.9757 +62042TIP3 OH296188 7.280 0.484 13.517 0.2624 0.4681 -0.1997 +62042TIP3 H196189 7.292 0.576 13.538 2.5083 0.3611 -0.7593 +62042TIP3 H296190 7.368 0.451 13.500 -0.4390 -1.8797 0.2956 +62043TIP3 OH296191 0.165 4.166 10.683 -0.3784 -0.4317 -0.3970 +62043TIP3 H196192 0.080 4.196 10.716 0.3282 0.0626 1.0564 +62043TIP3 H296193 0.170 4.075 10.713 0.0376 -0.1406 0.4586 +62044TIP3 OH296194 6.913 7.939 12.063 0.4917 -0.1868 -0.0790 +62044TIP3 H196195 6.916 8.014 12.004 -1.3875 -0.9451 -1.1998 +62044TIP3 H296196 6.876 7.868 12.011 0.3079 -1.3410 1.5411 +62045TIP3 OH296197 9.665 4.750 10.442 -0.5791 0.6464 -0.0006 +62045TIP3 H196198 9.720 4.696 10.498 -0.8859 1.6681 1.3259 +62045TIP3 H296199 9.589 4.695 10.422 0.0081 -0.0827 -0.2709 +62046TIP3 OH296200 10.062 3.173 12.399 -0.2585 0.2128 0.7469 +62046TIP3 H196201 10.038 3.141 12.486 0.6933 -1.9217 0.2718 +62046TIP3 H296202 10.157 3.180 12.402 -0.3105 1.3921 0.2578 +62047TIP3 OH296203 5.902 0.215 11.481 -0.0680 -0.7775 0.0461 +62047TIP3 H196204 5.947 0.132 11.497 4.7029 1.1326 -1.6887 +62047TIP3 H296205 5.873 0.209 11.390 0.3541 -0.5556 -0.1071 +62048TIP3 OH296206 8.965 4.019 13.429 -0.0485 -0.2806 0.0598 +62048TIP3 H196207 9.050 3.980 13.407 -0.3712 -1.0036 0.0893 +62048TIP3 H296208 8.939 3.975 13.510 -0.0927 0.5045 0.4867 +62049TIP3 OH296209 10.691 9.896 15.248 -0.5678 0.7130 -0.0691 +62049TIP3 H196210 10.705 9.823 15.308 -2.1646 -0.0997 -0.6429 +62049TIP3 H296211 10.613 9.940 15.281 -0.6372 1.1045 -0.7441 +62050TIP3 OH296212 10.474 9.419 8.600 -0.0013 0.6401 -0.1768 +62050TIP3 H196213 10.485 9.513 8.585 -0.6994 0.7561 -0.0335 +62050TIP3 H296214 10.546 9.378 8.553 0.0106 1.2173 -0.6747 +62051TIP3 OH296215 1.824 8.441 9.437 0.1000 0.0564 0.3943 +62051TIP3 H196216 1.730 8.455 9.447 -0.3425 -0.9775 -1.7786 +62051TIP3 H296217 1.860 8.528 9.419 -0.8259 0.1312 -1.1897 +62052TIP3 OH296218 1.791 6.388 10.528 0.0528 0.2838 -0.1310 +62052TIP3 H196219 1.800 6.473 10.571 -0.4077 0.7329 -0.9070 +62052TIP3 H296220 1.706 6.355 10.557 -0.7263 1.0412 -1.4339 +62053TIP3 OH296221 11.282 6.578 11.925 -0.0437 0.0428 0.4946 +62053TIP3 H196222 11.278 6.597 12.018 1.1693 0.5948 0.4607 +62053TIP3 H296223 11.337 6.647 11.889 -1.7860 0.7838 -0.9112 +62054TIP3 OH296224 9.932 9.670 14.879 0.0995 -0.0696 -0.1580 +62054TIP3 H196225 10.025 9.656 14.858 -0.0903 -2.2967 0.2381 +62054TIP3 H296226 9.928 9.760 14.912 2.0906 0.1204 -0.3052 +62055TIP3 OH296227 9.074 1.386 11.992 0.6851 0.1783 -0.1111 +62055TIP3 H196228 9.033 1.314 12.039 3.5554 -0.2769 1.9896 +62055TIP3 H296229 9.124 1.343 11.922 2.7528 -0.0664 1.4099 +62056TIP3 OH296230 6.804 5.692 9.589 0.1993 0.0261 0.2930 +62056TIP3 H196231 6.895 5.688 9.559 0.3247 0.1417 0.6536 +62056TIP3 H296232 6.807 5.656 9.678 0.1027 1.2090 0.7837 +62057TIP3 OH296233 6.778 10.034 11.520 0.0283 -0.7445 0.1568 +62057TIP3 H196234 6.836 9.960 11.536 -0.5795 -1.0798 0.8653 +62057TIP3 H296235 6.700 10.015 11.572 -0.0325 0.5155 0.5644 +62058TIP3 OH296236 5.141 5.194 12.040 -0.6479 -0.1156 -0.2839 +62058TIP3 H196237 5.210 5.164 11.982 -0.8960 -0.1657 -0.5535 +62058TIP3 H296238 5.185 5.253 12.102 -0.6678 1.2469 -1.5268 +62059TIP3 OH296239 6.117 7.840 14.984 -0.5975 -0.7496 0.6085 +62059TIP3 H196240 6.056 7.820 15.054 0.0066 -1.0954 1.0432 +62059TIP3 H296241 6.143 7.754 14.949 -2.6150 -0.5763 -1.5765 +62060TIP3 OH296242 7.469 4.731 14.655 -0.3802 -0.2133 0.4904 +62060TIP3 H196243 7.550 4.739 14.706 -1.2846 -0.4135 2.0381 +62060TIP3 H296244 7.497 4.696 14.570 0.9353 -2.4293 1.7286 +62061TIP3 OH296245 6.348 8.622 10.488 0.2311 -0.1597 -0.2742 +62061TIP3 H196246 6.270 8.632 10.433 0.9015 0.3532 -1.1431 +62061TIP3 H296247 6.336 8.536 10.529 -1.5281 0.5420 0.8072 +62062TIP3 OH296248 5.135 11.442 10.817 -0.4283 -0.0564 -0.2810 +62062TIP3 H196249 5.094 11.389 10.748 -0.3264 0.9771 -1.1605 +62062TIP3 H296250 5.133 11.386 10.895 -1.0584 -1.0349 -0.9805 +62063TIP3 OH296251 1.153 7.414 14.909 0.1705 0.1757 -0.1227 +62063TIP3 H196252 1.239 7.458 14.909 0.1117 0.4503 -2.4385 +62063TIP3 H296253 1.135 7.398 14.816 -1.6202 -1.2447 0.4137 +62064TIP3 OH296254 8.201 9.689 13.360 -0.0785 -0.1108 0.3484 +62064TIP3 H196255 8.109 9.665 13.370 0.1552 -1.2352 0.0291 +62064TIP3 H296256 8.228 9.645 13.278 0.5769 0.7116 0.1068 +62065TIP3 OH296257 9.312 4.175 14.327 0.3759 0.5747 -0.6724 +62065TIP3 H196258 9.288 4.083 14.315 3.8133 -0.7379 1.2674 +62065TIP3 H296259 9.238 4.212 14.375 0.0072 -1.8782 0.8287 +62066TIP3 OH296260 10.771 0.334 12.881 -0.0994 -0.1872 -0.0580 +62066TIP3 H196261 10.725 0.285 12.949 -1.3843 2.5724 1.2144 +62066TIP3 H296262 10.706 0.397 12.849 1.2494 0.2708 -2.0832 +62067TIP3 OH296263 4.077 9.426 12.016 -0.0066 -0.3379 0.2771 +62067TIP3 H196264 4.032 9.342 12.008 0.7619 -0.6614 -0.8842 +62067TIP3 H296265 4.148 9.409 12.078 0.6499 -0.7884 -0.5769 +62068TIP3 OH296266 0.222 1.695 11.245 0.5652 -0.3050 -0.2059 +62068TIP3 H196267 0.195 1.621 11.299 -0.1756 -0.7856 -1.2051 +62068TIP3 H296268 0.205 1.667 11.155 1.0549 0.7642 -0.6532 +62069TIP3 OH296269 1.508 4.597 11.787 0.4056 0.1488 0.3174 +62069TIP3 H196270 1.488 4.549 11.867 -0.1840 -2.1606 -1.1166 +62069TIP3 H296271 1.589 4.557 11.755 0.6103 1.0083 -0.2711 +62070TIP3 OH296272 2.094 5.521 10.691 0.3408 0.1941 0.0879 +62070TIP3 H196273 2.176 5.498 10.647 0.9478 -0.0571 1.3157 +62070TIP3 H296274 2.110 5.503 10.783 -1.0449 0.3244 0.3747 +62071TIP3 OH296275 11.288 3.002 10.898 -0.3430 -0.1928 0.1501 +62071TIP3 H196276 11.366 3.045 10.862 -1.0184 0.6720 -0.3380 +62071TIP3 H296277 11.238 2.976 10.820 -1.2695 0.6590 0.4323 +62072TIP3 OH296278 8.358 4.162 11.359 -0.2062 -0.0609 0.1868 +62072TIP3 H196279 8.424 4.121 11.303 0.9474 -0.8397 2.0294 +62072TIP3 H296280 8.405 4.233 11.403 -1.0222 0.3558 0.4014 +62073TIP3 OH296281 8.686 5.054 8.325 -0.0085 -0.1231 0.0589 +62073TIP3 H196282 8.686 5.135 8.273 2.2580 -0.6297 -0.8227 +62073TIP3 H296283 8.715 4.986 8.264 -0.0278 -1.2585 1.2777 +62074TIP3 OH296284 1.605 9.027 12.109 -0.1777 0.0379 0.2584 +62074TIP3 H196285 1.665 9.029 12.034 1.8324 -1.1232 1.7281 +62074TIP3 H296286 1.604 9.117 12.141 -0.9177 0.5094 -1.0157 +62075TIP3 OH296287 0.525 6.410 9.770 0.2258 0.0579 -0.1356 +62075TIP3 H196288 0.479 6.334 9.807 0.9729 -0.5279 -0.3844 +62075TIP3 H296289 0.462 6.449 9.709 -0.4169 0.0595 0.5159 +62076TIP3 OH296290 8.077 2.875 11.775 -0.2073 -0.4335 0.0873 +62076TIP3 H196291 8.133 2.800 11.796 2.3301 0.8887 -1.3917 +62076TIP3 H296292 8.099 2.940 11.841 1.5756 0.7653 -1.5706 +62077TIP3 OH296293 4.912 5.322 15.187 0.3734 0.3643 -0.0739 +62077TIP3 H196294 4.991 5.365 15.220 0.4254 1.0734 -1.0453 +62077TIP3 H296295 4.894 5.253 15.250 1.1721 0.8544 0.7248 +62078TIP3 OH296296 8.965 2.467 11.398 0.1585 -0.1322 0.2493 +62078TIP3 H196297 8.999 2.442 11.312 3.3787 1.3349 0.9537 +62078TIP3 H296298 8.912 2.392 11.425 -0.5043 -0.8830 -2.6993 +62079TIP3 OH296299 5.301 5.783 10.733 0.6657 -0.1659 -0.3674 +62079TIP3 H196300 5.208 5.775 10.710 0.4792 -1.4794 0.6964 +62079TIP3 H296301 5.302 5.844 10.806 0.7422 0.4597 -0.8832 +62080TIP3 OH296302 1.337 5.756 14.505 -0.4521 -0.2000 0.8212 +62080TIP3 H196303 1.280 5.767 14.582 -0.1812 0.8896 0.8877 +62080TIP3 H296304 1.424 5.780 14.537 -0.0789 -1.1394 0.5271 +62081TIP3 OH296305 8.268 2.515 14.253 0.2392 -0.0045 0.1688 +62081TIP3 H196306 8.325 2.590 14.238 0.1237 -0.0065 -0.2798 +62081TIP3 H296307 8.325 2.439 14.238 0.1420 -0.0064 -0.1929 +62082TIP3 OH296308 4.101 10.292 8.786 -0.0817 -0.5310 0.1654 +62082TIP3 H196309 4.031 10.300 8.722 0.9621 -0.7932 -1.0491 +62082TIP3 H296310 4.174 10.253 8.737 -0.0721 -3.2211 2.1014 +62083TIP3 OH296311 10.546 10.843 11.050 0.5788 -0.4220 0.0147 +62083TIP3 H196312 10.557 10.913 11.114 -2.9652 2.7013 -2.3748 +62083TIP3 H296313 10.602 10.869 10.977 1.5479 -1.8295 0.2129 +62084TIP3 OH296314 3.419 2.660 8.283 -0.5344 0.2878 0.1891 +62084TIP3 H196315 3.471 2.726 8.239 1.5621 -0.7236 0.9807 +62084TIP3 H296316 3.389 2.601 8.214 -0.1860 0.6126 -0.2368 +62085TIP3 OH296317 0.800 5.028 14.480 -0.4868 -0.3351 0.0067 +62085TIP3 H196318 0.757 4.995 14.559 -1.0554 -2.3227 -1.0615 +62085TIP3 H296319 0.868 5.088 14.512 1.0485 -3.0277 2.1822 +62086TIP3 OH296320 4.772 7.011 10.230 -0.4232 0.1984 0.3635 +62086TIP3 H196321 4.805 7.073 10.295 3.9342 0.2693 -1.5552 +62086TIP3 H296322 4.806 6.926 10.257 0.2758 0.0017 -1.0167 +62087TIP3 OH296323 11.302 3.133 13.618 0.5998 0.0263 -0.0456 +62087TIP3 H196324 11.386 3.107 13.656 0.4291 0.0024 0.3200 +62087TIP3 H296325 11.242 3.062 13.641 0.3100 0.3792 0.3057 +62088TIP3 OH296326 8.480 6.809 10.333 0.2824 -0.1502 -0.1524 +62088TIP3 H196327 8.488 6.893 10.288 -0.0656 -0.0706 -0.0685 +62088TIP3 H296328 8.386 6.788 10.328 0.0576 0.3703 1.4517 +62089TIP3 OH296329 0.213 7.095 10.693 -0.1343 -0.3220 -0.3736 +62089TIP3 H196330 0.177 7.007 10.702 -0.6033 -0.2957 -1.7284 +62089TIP3 H296331 0.137 7.150 10.675 0.2883 0.1658 -0.6942 +62090TIP3 OH296332 6.892 9.290 14.048 0.0770 -0.2865 -0.3424 +62090TIP3 H196333 6.842 9.209 14.056 1.6496 -1.5244 -2.0253 +62090TIP3 H296334 6.943 9.294 14.129 -0.1366 -0.9092 -0.1655 +62091TIP3 OH296335 1.880 11.558 9.025 -0.1233 -0.5577 0.5546 +62091TIP3 H196336 1.855 11.519 8.941 0.3001 -1.0384 0.6428 +62091TIP3 H296337 1.913 11.484 9.077 1.0294 -0.0363 0.6078 +62092TIP3 OH296338 11.380 4.531 11.389 0.5159 0.2255 -0.2110 +62092TIP3 H196339 11.334 4.462 11.436 -2.1120 -0.2593 -3.1549 +62092TIP3 H296340 11.462 4.543 11.437 1.1290 -4.8482 0.5241 +62093TIP3 OH296341 4.078 1.505 9.517 0.2238 0.4360 -0.4637 +62093TIP3 H196342 4.084 1.419 9.559 0.3593 1.0641 0.8768 +62093TIP3 H296343 4.102 1.490 9.426 -1.6084 -1.2764 -0.7166 +62094TIP3 OH296344 6.349 7.378 7.983 -0.4421 0.5539 -0.1131 +62094TIP3 H196345 6.293 7.441 8.027 0.3915 1.3336 -0.1492 +62094TIP3 H296346 6.323 7.293 8.019 -0.2881 1.1050 1.3300 +62095TIP3 OH296347 8.085 2.228 9.212 -0.6630 0.3118 -0.2819 +62095TIP3 H196348 7.990 2.218 9.214 -0.4978 -1.5711 0.0085 +62095TIP3 H296349 8.118 2.154 9.263 1.0162 -0.2983 -2.1066 +62096TIP3 OH296350 11.336 1.137 10.968 0.2438 -0.4986 -0.0951 +62096TIP3 H196351 11.420 1.110 11.005 1.3042 0.9374 -1.3210 +62096TIP3 H296352 11.284 1.165 11.043 0.7354 -1.6863 0.7093 +62097TIP3 OH296353 11.209 8.173 10.923 1.2617 0.1838 -0.2143 +62097TIP3 H196354 11.147 8.114 10.966 0.6526 0.7594 -0.2897 +62097TIP3 H296355 11.278 8.115 10.890 -0.7552 -0.8848 -2.9305 +62098TIP3 OH296356 0.787 7.022 9.548 -0.1012 0.5070 0.2933 +62098TIP3 H196357 0.702 7.062 9.567 0.8660 1.4858 3.1187 +62098TIP3 H296358 0.789 6.943 9.603 -0.0752 -0.8623 -1.5861 +62099TIP3 OH296359 11.283 5.307 13.049 0.2847 -0.3214 -0.0361 +62099TIP3 H196360 11.191 5.288 13.067 0.5189 -1.1626 0.2784 +62099TIP3 H296361 11.304 5.253 12.973 0.4741 0.0015 -0.2142 +62100TIP3 OH296362 5.309 2.278 13.904 0.2943 -0.8521 -0.2817 +62100TIP3 H196363 5.275 2.216 13.969 -1.2666 1.0527 0.8340 +62100TIP3 H296364 5.396 2.245 13.884 0.8338 -1.6090 2.7398 +62101TIP3 OH296365 8.139 2.478 12.777 -0.4629 -0.0935 -0.2220 +62101TIP3 H196366 8.074 2.420 12.735 1.3039 -2.2563 -0.1593 +62101TIP3 H296367 8.156 2.546 12.712 -1.8916 -0.1778 -0.7137 +62102TIP3 OH296368 10.279 7.083 13.449 -0.2882 0.1546 0.4485 +62102TIP3 H196369 10.288 7.151 13.382 0.3747 -0.2537 0.1189 +62102TIP3 H296370 10.188 7.054 13.441 -0.0584 -0.2984 -0.6719 +62103TIP3 OH296371 7.939 5.181 12.391 -0.4148 -0.8551 0.3122 +62103TIP3 H196372 7.937 5.250 12.324 1.4957 -1.3916 -0.3732 +62103TIP3 H296373 7.942 5.100 12.341 -0.9648 -1.3656 1.0971 +62104TIP3 OH296374 0.379 8.029 10.715 0.3447 0.8869 0.5577 +62104TIP3 H196375 0.356 7.991 10.630 -0.3756 1.6293 0.4055 +62104TIP3 H296376 0.350 8.120 10.709 2.5419 1.6368 0.7074 +62105TIP3 OH296377 4.582 1.112 12.785 0.1199 0.4107 -0.0988 +62105TIP3 H196378 4.670 1.146 12.772 0.2342 -0.0050 -0.4347 +62105TIP3 H296379 4.525 1.177 12.744 0.2785 0.6117 -0.0037 +62106TIP3 OH296380 0.886 6.221 9.363 -0.3453 -0.5630 0.2472 +62106TIP3 H196381 0.972 6.262 9.373 -0.9403 1.3751 -1.7631 +62106TIP3 H296382 0.824 6.293 9.378 -1.5822 -1.5644 0.1029 +62107TIP3 OH296383 11.048 4.580 12.327 -0.6541 -0.0457 0.8188 +62107TIP3 H196384 10.998 4.522 12.384 0.8842 -1.4832 0.7844 +62107TIP3 H296385 11.129 4.532 12.309 0.0116 1.4725 -0.4848 +62108TIP3 OH296386 10.247 8.790 9.450 0.3051 -0.2369 0.2791 +62108TIP3 H196387 10.220 8.806 9.540 0.7391 -0.8179 0.5183 +62108TIP3 H296388 10.187 8.722 9.419 0.6199 -0.5585 0.3701 +62109TIP3 OH296389 10.492 9.870 8.009 0.1539 -0.3354 0.4009 +62109TIP3 H196390 10.413 9.910 8.045 1.3043 2.0229 0.4454 +62109TIP3 H296391 10.478 9.872 7.914 1.0033 2.1062 0.2696 +62110TIP3 OH296392 7.841 2.975 13.217 0.2930 -0.8270 0.6438 +62110TIP3 H196393 7.808 3.058 13.182 0.7889 -0.8120 0.2062 +62110TIP3 H296394 7.920 2.957 13.166 -1.1420 -2.8301 -1.0546 +62111TIP3 OH296395 2.772 7.196 15.475 0.0504 -0.8598 -0.0172 +62111TIP3 H196396 2.685 7.221 15.505 0.3611 0.2571 0.0261 +62111TIP3 H296397 2.778 7.232 15.387 0.7649 -0.1542 0.3032 +62112TIP3 OH296398 10.047 3.385 12.735 0.8111 -0.2143 -0.4624 +62112TIP3 H196399 9.983 3.407 12.667 -0.2340 -0.8561 0.2849 +62112TIP3 H296400 10.064 3.467 12.781 1.7733 0.2993 -1.6705 +62113TIP3 OH296401 9.727 3.803 13.956 -0.0984 -0.6287 -0.4309 +62113TIP3 H196402 9.769 3.806 13.870 -1.9548 -0.8276 -1.3890 +62113TIP3 H296403 9.680 3.720 13.957 -0.4100 -0.4631 0.6537 +62114TIP3 OH296404 1.436 8.541 13.192 -0.4239 -0.2093 -0.1636 +62114TIP3 H196405 1.418 8.563 13.283 0.0145 -1.5126 0.2623 +62114TIP3 H296406 1.357 8.568 13.144 0.1788 2.4577 0.2229 +62115TIP3 OH296407 0.172 8.738 7.588 0.0147 -0.1395 0.0232 +62115TIP3 H196408 0.121 8.812 7.555 0.0507 -0.1533 -0.0630 +62115TIP3 H296409 0.255 8.776 7.615 -0.8366 0.2647 2.2710 +62116TIP3 OH296410 7.904 10.793 10.214 -0.0695 -0.9134 0.0994 +62116TIP3 H196411 7.905 10.766 10.305 -0.4375 0.5517 0.5706 +62116TIP3 H296412 7.983 10.846 10.204 -0.6228 -0.0994 -0.0987 +62117TIP3 OH296413 8.490 6.330 14.494 0.3125 0.0017 -0.4095 +62117TIP3 H196414 8.486 6.415 14.536 -1.0608 -1.3022 2.3548 +62117TIP3 H296415 8.456 6.269 14.559 0.6669 -2.6076 -2.4779 +62118TIP3 OH296416 1.588 10.061 10.183 -0.0017 0.5387 0.1173 +62118TIP3 H196417 1.635 9.984 10.151 -2.7271 -1.5979 0.8626 +62118TIP3 H296418 1.584 10.049 10.278 -1.2787 1.0588 0.1501 +62119TIP3 OH296419 8.539 6.756 9.904 0.2036 0.2348 0.1159 +62119TIP3 H196420 8.513 6.724 9.818 -2.0529 -2.1049 1.5015 +62119TIP3 H296421 8.609 6.697 9.932 -1.8346 -1.7553 1.4024 +62120TIP3 OH296422 0.341 0.066 11.219 0.0504 0.1405 0.1620 +62120TIP3 H196423 0.424 0.112 11.232 0.1231 0.2102 -0.4824 +62120TIP3 H296424 0.312 0.041 11.307 -0.2591 1.8891 0.5974 +62121TIP3 OH296425 0.569 5.382 7.859 -0.0375 0.2105 0.6438 +62121TIP3 H196426 0.606 5.295 7.845 0.5248 0.7143 -1.2614 +62121TIP3 H296427 0.486 5.380 7.811 1.2681 1.5341 -1.9233 +62122TIP3 OH296428 9.471 8.870 13.101 -0.0769 0.7762 -0.6816 +62122TIP3 H196429 9.378 8.858 13.081 0.0928 -1.1448 -0.5205 +62122TIP3 H296430 9.515 8.801 13.051 1.2663 1.5571 -0.6306 +62123TIP3 OH296431 9.521 10.107 14.736 -0.2958 0.3266 -0.0551 +62123TIP3 H196432 9.451 10.053 14.772 0.2243 1.2910 2.7451 +62123TIP3 H296433 9.566 10.142 14.814 3.7193 -0.7451 -1.6125 +62124TIP3 OH296434 2.113 10.258 13.145 -0.5190 -0.1374 -0.4331 +62124TIP3 H196435 2.086 10.318 13.075 0.5515 -0.2678 -0.9876 +62124TIP3 H296436 2.067 10.176 13.125 -0.7905 0.0433 -0.5557 +62125TIP3 OH296437 1.190 8.680 9.193 -0.6729 -0.8785 0.3705 +62125TIP3 H196438 1.244 8.617 9.147 -0.9634 0.3085 -1.7034 +62125TIP3 H296439 1.116 8.628 9.226 -1.5229 -1.5268 -2.2986 +62126TIP3 OH296440 8.941 10.484 12.005 -0.1161 0.0039 -0.1480 +62126TIP3 H196441 8.969 10.403 12.047 2.2283 0.0338 -1.4530 +62126TIP3 H296442 8.948 10.551 12.073 0.7620 -0.4221 0.1886 +62127TIP3 OH296443 9.947 1.551 14.825 -0.0985 0.2081 -0.7147 +62127TIP3 H196444 9.911 1.577 14.909 0.2917 -2.6719 0.4633 +62127TIP3 H296445 10.024 1.606 14.813 -1.4280 2.2465 -0.3706 +62128TIP3 OH296446 6.864 2.593 11.129 0.3662 0.0254 -0.0251 +62128TIP3 H196447 6.867 2.583 11.225 -0.5386 1.7684 0.2205 +62128TIP3 H296448 6.804 2.525 11.100 -0.8442 0.6645 0.8798 +62129TIP3 OH296449 7.558 8.323 14.024 0.0973 -0.1085 -0.7620 +62129TIP3 H196450 7.646 8.360 14.033 -0.0595 -0.2728 2.9261 +62129TIP3 H296451 7.499 8.397 14.036 -0.3054 -0.2699 -1.6203 +62130TIP3 OH296452 7.933 3.519 11.531 -0.2837 0.2767 -0.0235 +62130TIP3 H196453 7.913 3.547 11.620 0.7300 1.9391 -0.2685 +62130TIP3 H296454 7.959 3.427 11.539 -0.3043 0.3772 1.3593 +62131TIP3 OH296455 6.001 8.771 14.152 0.0168 0.2000 0.3087 +62131TIP3 H196456 5.935 8.735 14.092 0.3753 3.2547 -2.1565 +62131TIP3 H296457 6.084 8.734 14.120 0.0809 0.9334 -0.4147 +62132TIP3 OH296458 3.667 10.998 13.009 -0.2993 -0.0996 -0.3132 +62132TIP3 H196459 3.659 11.064 12.941 1.6347 0.2668 -0.2617 +62132TIP3 H296460 3.625 10.920 12.973 1.2598 -0.1160 -2.2672 +62133TIP3 OH296461 2.701 7.425 8.223 0.0448 -0.4918 0.0291 +62133TIP3 H196462 2.697 7.389 8.134 -1.0029 2.2118 -1.1184 +62133TIP3 H296463 2.629 7.383 8.269 0.5760 -1.9006 -0.3816 +62134TIP3 OH296464 9.973 1.279 8.310 0.0819 0.6080 -0.2852 +62134TIP3 H196465 9.987 1.328 8.392 -0.1013 0.9876 -0.4786 +62134TIP3 H296466 10.028 1.324 8.246 0.8185 -0.1473 -0.2091 +62135TIP3 OH296467 1.462 5.634 13.746 -0.0750 -0.0402 0.1296 +62135TIP3 H196468 1.526 5.617 13.677 -2.3312 -0.8623 -1.9084 +62135TIP3 H296469 1.444 5.728 13.738 0.3562 0.0578 0.2634 +62136TIP3 OH296470 10.714 5.317 10.328 0.0766 -0.0875 0.0043 +62136TIP3 H196471 10.635 5.282 10.286 -1.3210 0.8055 1.7285 +62136TIP3 H296472 10.735 5.253 10.397 1.2927 -0.6501 -0.8475 +62137TIP3 OH296473 5.272 6.423 14.050 -0.0712 0.0467 -0.1660 +62137TIP3 H196474 5.265 6.411 13.955 -1.4264 -0.4041 -0.0331 +62137TIP3 H296475 5.183 6.446 14.077 0.0608 -0.8844 1.1366 +62138TIP3 OH296476 2.768 2.947 13.896 -0.0645 0.9808 0.5225 +62138TIP3 H196477 2.730 3.026 13.935 -0.0515 0.8017 0.8992 +62138TIP3 H296478 2.696 2.885 13.892 0.5082 0.0392 2.8060 +62139TIP3 OH296479 3.374 7.080 11.929 -0.1875 -0.2161 -0.5353 +62139TIP3 H196480 3.284 7.101 11.902 -0.3824 -1.9136 -1.3470 +62139TIP3 H296481 3.379 6.985 11.922 1.9218 -0.0923 -1.3079 +62140TIP3 OH296482 11.252 9.716 8.056 -0.5779 -0.3428 -0.2236 +62140TIP3 H196483 11.308 9.788 8.088 -0.4297 -0.1941 -0.8059 +62140TIP3 H296484 11.308 9.668 7.994 -0.2453 -1.7310 1.0898 +62141TIP3 OH296485 10.261 5.304 13.868 0.1290 -0.1495 -0.2187 +62141TIP3 H196486 10.249 5.360 13.945 0.9462 0.3177 -0.4229 +62141TIP3 H296487 10.346 5.262 13.882 0.0201 -0.4944 -0.5948 +62142TIP3 OH296488 11.311 1.321 13.363 -0.1356 -0.3756 -0.3745 +62142TIP3 H196489 11.312 1.416 13.374 1.5053 -0.4154 0.1309 +62142TIP3 H296490 11.232 1.293 13.410 -0.6117 0.7219 -0.4778 +62143TIP3 OH296491 7.922 10.186 7.707 0.4504 0.1749 0.0031 +62143TIP3 H196492 7.920 10.100 7.749 -0.5794 0.2447 0.1219 +62143TIP3 H296493 7.928 10.166 7.613 1.4221 0.0047 0.0872 +62144TIP3 OH296494 2.680 2.505 8.090 -0.0470 0.1729 -0.3371 +62144TIP3 H196495 2.711 2.513 8.181 -0.6581 -1.7297 0.0803 +62144TIP3 H296496 2.748 2.454 8.046 0.2667 1.1235 -0.9849 +62145TIP3 OH296497 8.077 11.101 14.200 -0.0805 0.3024 -0.0100 +62145TIP3 H196498 8.089 11.023 14.255 1.1422 1.0317 0.8001 +62145TIP3 H296499 7.986 11.126 14.214 0.1895 0.4457 1.6694 +62146TIP3 OH296500 6.915 3.865 14.562 -0.4237 0.4049 0.0882 +62146TIP3 H196501 6.841 3.879 14.503 -1.0862 -0.2353 0.7356 +62146TIP3 H296502 6.886 3.901 14.645 -0.0081 0.1625 0.3390 +62147TIP3 OH296503 1.642 1.725 9.789 -0.4912 0.0125 -0.1720 +62147TIP3 H196504 1.637 1.818 9.767 1.2018 -0.0237 -0.9529 +62147TIP3 H296505 1.604 1.718 9.876 -1.7928 1.2157 -0.6020 +62148TIP3 OH296506 0.467 5.252 7.165 0.5057 0.2337 0.1023 +62148TIP3 H196507 0.495 5.168 7.200 -0.2070 -0.4036 -0.8099 +62148TIP3 H296508 0.371 5.250 7.173 0.1931 -0.4482 -2.9094 +62149TIP3 OH296509 0.121 3.012 11.996 0.5911 0.5043 0.5937 +62149TIP3 H196510 0.168 3.095 11.998 -1.3572 1.6692 0.9940 +62149TIP3 H296511 0.116 2.990 11.903 1.1146 0.8351 0.4804 +62150TIP3 OH296512 7.470 2.272 15.515 0.1703 0.2773 -0.3157 +62150TIP3 H196513 7.383 2.267 15.475 -0.9452 -0.4740 2.0689 +62150TIP3 H296514 7.527 2.225 15.454 -1.9675 -3.3057 0.1874 +62151TIP3 OH296515 6.520 9.907 9.257 -0.1553 -0.2761 -0.0877 +62151TIP3 H196516 6.580 9.953 9.197 0.6800 -1.3583 -0.1125 +62151TIP3 H296517 6.444 9.965 9.264 1.4777 1.8778 1.1135 +62152TIP3 OH296518 10.756 4.941 9.861 0.0320 0.8648 0.1839 +62152TIP3 H196519 10.814 4.916 9.789 -1.8671 -0.6223 -0.9251 +62152TIP3 H296520 10.780 4.883 9.932 0.2473 0.6156 -0.0889 +62153TIP3 OH296521 10.093 5.002 12.615 -0.0575 0.1501 -0.1992 +62153TIP3 H196522 10.043 5.075 12.651 1.0426 1.0917 -0.5046 +62153TIP3 H296523 10.173 5.043 12.581 1.2204 -1.3766 0.8764 +62154TIP3 OH296524 2.204 0.834 13.670 -0.1261 -0.2322 -0.1667 +62154TIP3 H196525 2.192 0.918 13.714 0.5975 -0.0755 -0.2564 +62154TIP3 H296526 2.226 0.857 13.580 0.4495 -0.5021 -0.1018 +62155TIP3 OH296527 8.475 10.405 13.726 -0.2896 -0.2237 -0.5922 +62155TIP3 H196528 8.511 10.454 13.652 -1.1201 0.2512 -0.6957 +62155TIP3 H296529 8.504 10.315 13.712 1.9883 0.3378 0.0487 +62156TIP3 OH296530 5.536 5.869 14.836 0.2738 0.2881 -0.3810 +62156TIP3 H196531 5.502 5.903 14.918 -0.3486 0.0846 -0.5468 +62156TIP3 H296532 5.462 5.823 14.797 0.2730 1.2110 -1.5175 +62157TIP3 OH296533 6.525 2.409 13.458 0.0502 -0.0451 -0.0386 +62157TIP3 H196534 6.458 2.349 13.425 0.0866 -0.7702 1.1241 +62157TIP3 H296535 6.477 2.489 13.478 -0.2604 -0.1607 -0.3056 +62158TIP3 OH296536 0.830 11.486 15.239 -0.0770 -0.5524 -0.1224 +62158TIP3 H196537 0.788 11.571 15.256 1.4292 0.1071 0.5096 +62158TIP3 H296538 0.923 11.503 15.252 0.3224 -2.1478 -0.7275 +62159TIP3 OH296539 4.262 3.995 13.538 0.1086 -0.3418 0.5426 +62159TIP3 H196540 4.345 3.983 13.494 -0.7147 -2.1667 -0.6126 +62159TIP3 H296541 4.200 4.014 13.468 -0.6161 0.1129 1.2863 +62160TIP3 OH296542 2.892 10.872 12.181 -0.9376 -0.7323 -0.0511 +62160TIP3 H196543 2.912 10.778 12.180 1.4953 -0.3248 -2.2575 +62160TIP3 H296544 2.804 10.878 12.145 -0.2211 -2.1063 -2.2307 +62161TIP3 OH296545 4.632 2.336 14.610 0.0252 -0.0023 0.7773 +62161TIP3 H196546 4.577 2.259 14.595 0.3739 -0.0877 -0.1400 +62161TIP3 H296547 4.702 2.328 14.545 -0.4247 1.5648 0.0724 +62162TIP3 OH296548 8.086 1.712 12.880 -0.0255 0.4436 0.2807 +62162TIP3 H196549 8.045 1.711 12.793 1.7439 -0.9717 -0.6118 +62162TIP3 H296550 8.017 1.680 12.939 -0.4278 -1.4728 -1.1057 +62163TIP3 OH296551 0.666 8.930 12.195 -0.3340 -0.0863 -0.2382 +62163TIP3 H196552 0.745 8.975 12.222 -0.6481 0.6050 -0.4342 +62163TIP3 H296553 0.601 9.000 12.186 -1.2720 -0.7617 0.9951 +62164TIP3 OH296554 8.670 7.506 9.348 -0.4416 -0.2981 -0.2598 +62164TIP3 H196555 8.596 7.553 9.386 0.0684 -0.1628 0.5851 +62164TIP3 H296556 8.634 7.420 9.325 -0.9767 -0.0609 -0.3170 +62165TIP3 OH296557 6.112 5.318 13.414 0.9603 -0.1691 0.5483 +62165TIP3 H196558 6.174 5.252 13.384 0.4795 -0.7388 0.7893 +62165TIP3 H296559 6.047 5.269 13.464 -0.6675 0.1641 -1.1473 +62166TIP3 OH296560 4.088 5.067 10.517 0.2539 -0.1311 0.4752 +62166TIP3 H196561 3.999 5.048 10.488 0.7999 0.0429 -1.4574 +62166TIP3 H296562 4.105 5.155 10.484 1.3231 -0.3648 0.3899 +62167TIP3 OH296563 3.785 7.443 14.420 0.1976 0.6728 -0.1784 +62167TIP3 H196564 3.732 7.400 14.353 -0.6604 -1.4571 1.7520 +62167TIP3 H296565 3.875 7.429 14.391 -0.1562 1.8546 -2.0391 +62168TIP3 OH296566 2.421 1.472 11.043 -0.2226 -0.2389 -0.0193 +62168TIP3 H196567 2.480 1.412 10.998 -1.5657 -0.8333 -1.0854 +62168TIP3 H296568 2.434 1.455 11.136 2.4625 0.8493 -0.1003 +62169TIP3 OH296569 6.988 3.854 10.116 -0.0122 0.3025 -0.0429 +62169TIP3 H196570 7.031 3.807 10.046 -1.1578 0.3662 -0.8182 +62169TIP3 H296571 6.987 3.792 10.190 -1.1928 -0.8021 -0.9394 +62170TIP3 OH296572 4.395 7.734 11.766 0.2485 0.3262 0.1990 +62170TIP3 H196573 4.433 7.647 11.752 1.5616 0.6700 1.3913 +62170TIP3 H296574 4.469 7.788 11.794 -1.1086 0.9847 2.8280 +62171TIP3 OH296575 2.622 7.549 12.457 -0.6088 -0.3970 0.2780 +62171TIP3 H196576 2.600 7.556 12.364 -1.1364 0.4427 0.4583 +62171TIP3 H296577 2.546 7.585 12.503 -0.3151 -0.7197 1.0322 +62172TIP3 OH296578 6.901 10.666 12.785 -0.0956 0.0413 -0.3100 +62172TIP3 H196579 6.823 10.636 12.831 0.4357 -0.1452 0.5001 +62172TIP3 H296580 6.949 10.717 12.850 0.9102 -0.6226 -0.5056 +62173TIP3 OH296581 0.336 8.062 14.560 0.6058 0.4484 0.6505 +62173TIP3 H196582 0.309 8.079 14.650 0.5284 -0.9140 0.9033 +62173TIP3 H296583 0.346 7.967 14.555 -1.8959 0.1698 -1.4565 +62174TIP3 OH296584 11.579 6.385 11.900 -0.6709 0.0239 -0.1132 +62174TIP3 H196585 11.579 6.418 11.810 -1.6450 1.9351 0.5192 +62174TIP3 H296586 11.516 6.313 11.898 -2.2247 1.3243 -0.6015 +62175TIP3 OH296587 10.887 9.528 12.141 -0.2549 -0.1038 -0.3584 +62175TIP3 H196588 10.796 9.555 12.148 -0.8423 -1.9710 -0.2768 +62175TIP3 H296589 10.922 9.540 12.229 -0.0407 1.7533 -0.6554 +62176TIP3 OH296590 6.055 2.922 12.163 -0.0046 0.4337 0.1218 +62176TIP3 H196591 6.072 2.922 12.257 -1.6459 -2.2467 0.5340 +62176TIP3 H296592 6.140 2.904 12.122 0.3701 -0.5017 1.2570 +62177TIP3 OH296593 7.056 0.951 11.720 -0.2442 -0.1042 0.5269 +62177TIP3 H196594 6.984 1.006 11.690 -0.1400 -0.0583 0.3581 +62177TIP3 H296595 7.122 0.958 11.651 -1.0032 -1.9865 -0.4614 +62178TIP3 OH296596 3.550 8.663 11.578 0.2394 0.3109 -0.3005 +62178TIP3 H196597 3.560 8.656 11.483 1.9389 -0.1167 -0.1134 +62178TIP3 H296598 3.556 8.573 11.610 -1.5394 0.3017 0.1550 +62179TIP3 OH296599 4.049 4.288 8.626 -0.0898 -0.2380 -0.3647 +62179TIP3 H196600 4.126 4.260 8.676 -1.3409 0.1982 1.9586 +62179TIP3 H296601 4.051 4.383 8.631 0.4619 -0.1075 -2.3712 +62180TIP3 OH296602 5.590 0.706 13.046 0.3450 0.0971 0.6967 +62180TIP3 H196603 5.608 0.613 13.058 2.2000 0.3022 -0.1349 +62180TIP3 H296604 5.658 0.750 13.097 -0.5224 1.0165 1.0972 +62181TIP3 OH296605 6.852 9.924 8.179 0.5062 0.3879 -0.7382 +62181TIP3 H196606 6.858 9.920 8.274 1.3279 0.3394 -0.7852 +62181TIP3 H296607 6.896 10.006 8.155 -1.6371 1.5462 -0.9406 +62182TIP3 OH296608 10.532 8.278 11.151 0.2477 0.6186 0.0644 +62182TIP3 H196609 10.520 8.372 11.138 -2.5186 0.1307 -1.8201 +62182TIP3 H296610 10.471 8.255 11.221 -0.7549 -0.0404 -0.9761 +62183TIP3 OH296611 2.274 8.568 14.710 -1.3698 0.3451 0.2413 +62183TIP3 H196612 2.256 8.567 14.804 -0.0308 0.8569 0.5327 +62183TIP3 H296613 2.226 8.643 14.677 -3.3642 -0.8911 0.1427 +62184TIP3 OH296614 8.032 8.540 11.616 -0.0280 0.1101 0.0000 +62184TIP3 H196615 8.071 8.455 11.638 1.9731 0.7133 -1.0782 +62184TIP3 H296616 8.097 8.604 11.643 0.2369 1.1039 -2.7823 +62185TIP3 OH296617 2.450 3.950 12.103 0.3783 -0.1453 0.0319 +62185TIP3 H196618 2.377 4.010 12.086 1.1036 0.8947 0.4587 +62185TIP3 H296619 2.444 3.884 12.035 -0.4565 0.4095 -0.4483 +62186TIP3 OH296620 2.869 1.272 10.451 0.2265 -0.0166 0.0427 +62186TIP3 H196621 2.906 1.194 10.493 0.4695 0.1385 0.1183 +62186TIP3 H296622 2.937 1.300 10.390 -0.3683 -0.6099 -0.9266 +62187TIP3 OH296623 9.635 0.680 12.516 0.3961 0.0759 0.0401 +62187TIP3 H196624 9.645 0.586 12.506 -0.7116 -0.4027 2.5192 +62187TIP3 H296625 9.540 0.695 12.511 0.1826 0.4508 3.0084 +62188TIP3 OH296626 1.963 0.848 14.462 -0.1904 0.4707 -0.9208 +62188TIP3 H196627 1.877 0.805 14.459 0.2471 -0.7011 1.2813 +62188TIP3 H296628 2.002 0.818 14.544 1.2122 3.1634 -0.4987 +62189TIP3 OH296629 3.666 5.621 14.177 0.5247 -0.8269 0.3474 +62189TIP3 H196630 3.691 5.529 14.177 3.6672 -0.0767 1.6867 +62189TIP3 H296631 3.648 5.641 14.269 -0.5691 -0.1481 0.0134 +62190TIP3 OH296632 0.374 7.724 9.343 -0.3819 -0.9164 -0.4370 +62190TIP3 H196633 0.289 7.686 9.317 -0.9772 0.6923 -0.9658 +62190TIP3 H296634 0.385 7.696 9.434 -0.0973 -3.4776 -1.1678 +62191TIP3 OH296635 5.151 7.140 15.432 0.1981 -0.0550 -0.6054 +62191TIP3 H196636 5.119 7.050 15.423 -0.9760 0.3026 -0.3067 +62191TIP3 H296637 5.205 7.139 15.510 1.0713 -0.7256 -1.2068 +62192TIP3 OH296638 5.402 8.392 12.661 -0.0116 -0.2390 -0.1412 +62192TIP3 H196639 5.432 8.446 12.734 0.0787 -0.5839 0.0796 +62192TIP3 H296640 5.350 8.451 12.607 0.3508 0.1445 -0.0699 +62193TIP3 OH296641 1.116 7.433 13.945 0.1625 -1.1163 -0.3464 +62193TIP3 H196642 1.087 7.405 14.033 0.6107 0.1708 0.2287 +62193TIP3 H296643 1.074 7.370 13.886 -2.3862 -0.4469 0.5790 +62194TIP3 OH296644 3.615 4.767 10.401 -0.0530 0.6146 0.4125 +62194TIP3 H196645 3.538 4.743 10.452 0.0174 -0.0264 0.2266 +62194TIP3 H296646 3.589 4.753 10.310 -0.4002 2.3844 0.2037 +62195TIP3 OH296647 10.345 0.047 14.035 -0.2905 -0.2106 -0.6497 +62195TIP3 H196648 10.362 -0.040 14.069 0.0119 0.2285 0.3436 +62195TIP3 H296649 10.432 0.087 14.028 -0.5369 0.5481 0.3900 +62196TIP3 OH296650 0.671 2.596 12.957 -0.1365 0.3350 0.3732 +62196TIP3 H196651 0.631 2.559 12.878 0.1206 -0.8810 0.7839 +62196TIP3 H296652 0.677 2.690 12.939 -1.2125 0.2547 -0.5466 +62197TIP3 OH296653 9.561 5.395 14.203 0.3709 -0.4192 0.4065 +62197TIP3 H196654 9.616 5.411 14.127 -0.5358 -0.1314 -0.2042 +62197TIP3 H296655 9.499 5.328 14.174 -1.2966 1.1638 0.2043 +62198TIP3 OH296656 1.456 9.548 9.604 -0.1695 -0.0677 -0.2545 +62198TIP3 H196657 1.519 9.478 9.586 0.5498 0.0243 1.5939 +62198TIP3 H296658 1.471 9.569 9.697 -0.8872 2.0072 -0.5592 +62199TIP3 OH296659 1.153 10.802 14.790 0.0904 0.5783 -0.1738 +62199TIP3 H196660 1.060 10.780 14.785 0.3996 -1.1141 0.7652 +62199TIP3 H296661 1.197 10.718 14.797 1.8119 1.2790 -1.7906 +62200TIP3 OH296662 3.752 4.916 14.612 0.3862 0.1201 -0.6332 +62200TIP3 H196663 3.825 4.863 14.581 2.1413 1.5867 0.7543 +62200TIP3 H296664 3.729 4.878 14.697 0.7602 0.7498 -0.2432 +62201TIP3 OH296665 5.341 6.954 11.273 0.0785 0.0161 0.3771 +62201TIP3 H196666 5.302 6.868 11.257 0.6816 -0.1886 -0.0381 +62201TIP3 H296667 5.339 6.997 11.187 2.7901 -0.8546 -0.2167 +62202TIP3 OH296668 6.117 5.816 9.244 -0.2926 -0.1119 -0.0156 +62202TIP3 H196669 6.096 5.740 9.189 1.3273 -0.7156 0.1451 +62202TIP3 H296670 6.157 5.878 9.183 -1.1796 0.4371 -0.0540 +62203TIP3 OH296671 4.984 4.682 13.266 0.1235 0.0706 0.3953 +62203TIP3 H196672 4.998 4.710 13.176 1.0694 -1.4031 0.0551 +62203TIP3 H296673 5.043 4.737 13.318 -1.2463 1.7177 0.2990 +62204TIP3 OH296674 6.862 1.370 11.917 -0.3080 -0.3125 -0.5583 +62204TIP3 H196675 6.888 1.353 11.826 -1.2181 -0.3329 -0.8261 +62204TIP3 H296676 6.841 1.463 11.918 0.7760 -0.0555 -0.0801 +62205TIP3 OH296677 0.448 5.235 11.586 -0.0085 0.0766 -0.0419 +62205TIP3 H196678 0.439 5.329 11.571 2.0653 0.3544 0.1848 +62205TIP3 H296679 0.411 5.220 11.673 -0.1583 0.7188 0.0080 +62206TIP3 OH296680 3.148 6.665 13.563 -0.2126 0.4582 0.6049 +62206TIP3 H196681 3.088 6.715 13.618 -1.6695 -0.6702 0.0896 +62206TIP3 H296682 3.214 6.632 13.623 -1.1321 0.1994 1.4864 +62207TIP3 OH296683 1.551 4.677 9.875 -0.4916 -0.3802 -0.6732 +62207TIP3 H196684 1.625 4.618 9.885 -0.1336 0.0384 -0.8536 +62207TIP3 H296685 1.491 4.631 9.816 0.3219 -0.0468 -1.7721 +62208TIP3 OH296686 2.870 4.533 13.675 -0.1858 0.3857 -0.3151 +62208TIP3 H196687 2.877 4.544 13.770 -0.3427 -0.5513 -0.1884 +62208TIP3 H296688 2.923 4.604 13.639 0.0386 0.6283 0.4741 +62209TIP3 OH296689 2.661 8.223 12.021 0.1792 -0.3202 -0.8050 +62209TIP3 H196690 2.567 8.226 12.004 -0.0367 0.1354 0.3888 +62209TIP3 H296691 2.699 8.280 11.954 -0.2980 -1.0572 -1.7415 +62210TIP3 OH296692 5.466 9.668 8.551 0.2186 0.4845 0.5064 +62210TIP3 H196693 5.515 9.595 8.590 0.9749 0.2871 -0.7567 +62210TIP3 H296694 5.460 9.645 8.458 -1.7649 0.8049 0.5209 +62211TIP3 OH296695 5.474 4.797 8.337 -0.0625 -0.2760 0.1505 +62211TIP3 H196696 5.493 4.891 8.332 0.8585 -0.3976 1.0978 +62211TIP3 H296697 5.467 4.769 8.245 -1.1595 0.8569 -0.1346 +62212TIP3 OH296698 0.480 9.622 10.191 -0.5995 0.0385 -0.2484 +62212TIP3 H196699 0.419 9.592 10.259 0.1801 2.0817 1.4879 +62212TIP3 H296700 0.553 9.560 10.196 1.2653 2.1470 3.6736 +62213TIP3 OH296701 11.037 0.861 7.967 0.0905 0.5374 0.0612 +62213TIP3 H196702 11.036 0.956 7.981 -1.4539 0.5483 0.1163 +62213TIP3 H296703 10.985 0.848 7.888 -1.8084 -0.3914 1.3716 +62214TIP3 OH296704 10.492 4.871 8.865 -0.4167 0.1750 -0.2136 +62214TIP3 H196705 10.432 4.918 8.923 0.1657 -1.5168 1.8955 +62214TIP3 H296706 10.455 4.783 8.859 0.3127 -0.0753 -1.3069 +62215TIP3 OH296707 11.575 3.635 12.822 0.3527 0.0340 -0.1609 +62215TIP3 H196708 11.608 3.563 12.876 -2.7371 0.8276 3.1443 +62215TIP3 H296709 11.488 3.606 12.795 -0.1854 1.7527 -0.3628 +62216TIP3 OH296710 4.301 6.131 13.393 -0.5065 -0.6917 0.4487 +62216TIP3 H196711 4.304 6.138 13.489 1.6280 0.3514 0.3721 +62216TIP3 H296712 4.339 6.213 13.362 0.5588 -1.7762 -1.2545 +62217TIP3 OH296713 6.330 3.695 13.847 0.2731 0.0078 -0.1468 +62217TIP3 H196714 6.276 3.768 13.878 -0.1986 -0.0117 -0.9142 +62217TIP3 H296715 6.401 3.689 13.912 0.9183 1.8194 -0.6301 +62218TIP3 OH296716 7.023 3.788 11.662 -0.0477 -0.1000 0.1513 +62218TIP3 H196717 6.955 3.828 11.716 -2.5864 -2.4599 -1.0600 +62218TIP3 H296718 7.078 3.740 11.723 0.2487 1.3771 1.0925 +62219TIP3 OH296719 3.954 6.385 11.862 -0.7984 -0.4614 -0.1470 +62219TIP3 H196720 3.945 6.346 11.775 0.7322 -0.0688 -0.5170 +62219TIP3 H296721 3.999 6.319 11.914 0.1023 0.0474 -0.2465 +62220TIP3 OH296722 4.728 11.394 13.642 0.1563 0.6059 0.2347 +62220TIP3 H196723 4.739 11.454 13.716 2.7760 0.3147 0.1671 +62220TIP3 H296724 4.703 11.450 13.569 1.4157 1.4998 0.4540 +62221TIP3 OH296725 6.041 8.138 14.096 -0.2135 0.4445 -0.1852 +62221TIP3 H196726 5.989 8.092 14.030 0.0406 0.9639 -0.7544 +62221TIP3 H296727 6.069 8.069 14.156 -0.8085 0.0295 -0.3697 +62222TIP3 OH296728 10.871 10.960 12.492 0.2168 -0.0419 -0.1419 +62222TIP3 H196729 10.865 11.055 12.499 2.7687 0.1480 0.4954 +62222TIP3 H296730 10.943 10.945 12.430 1.5998 -1.4776 1.6974 +62223TIP3 OH296731 5.331 7.678 12.231 -0.3315 -0.7126 -0.0181 +62223TIP3 H196732 5.276 7.706 12.304 0.7581 0.3886 0.4095 +62223TIP3 H296733 5.407 7.735 12.235 0.7182 -2.0067 -0.7760 +62224TIP3 OH296734 6.307 3.068 9.940 -0.1261 -0.0530 -0.3354 +62224TIP3 H196735 6.234 3.130 9.933 0.3112 0.5153 0.0483 +62224TIP3 H296736 6.372 3.101 9.878 -0.4899 -0.9888 -1.2347 +62225TIP3 OH296737 0.354 10.813 11.241 0.1858 0.7483 0.2236 +62225TIP3 H196738 0.436 10.772 11.213 -0.2097 -0.5996 0.9810 +62225TIP3 H296739 0.383 10.893 11.286 0.9430 1.5081 -1.5085 +62226TIP3 OH296740 3.217 10.694 10.781 -0.3310 0.1563 -0.0741 +62226TIP3 H196741 3.217 10.635 10.706 -1.6851 0.5265 -0.3908 +62226TIP3 H296742 3.301 10.739 10.776 0.2879 -1.0127 -0.4028 +62227TIP3 OH296743 11.350 5.492 7.534 -0.5620 0.0120 0.5326 +62227TIP3 H196744 11.363 5.437 7.611 -0.8401 -0.2446 0.4011 +62227TIP3 H296745 11.317 5.575 7.569 -1.7279 -0.4692 0.6210 +62228TIP3 OH296746 4.806 6.408 10.396 -0.0352 -0.0581 -0.0018 +62228TIP3 H196747 4.838 6.320 10.377 1.2438 0.3996 -0.1127 +62228TIP3 H296748 4.801 6.450 10.310 -0.2369 0.1020 0.0883 +62229TIP3 OH296749 1.138 7.671 11.886 0.1369 -0.9159 -0.3800 +62229TIP3 H196750 1.221 7.686 11.841 0.4313 0.0485 0.4493 +62229TIP3 H296751 1.152 7.589 11.935 1.3057 0.2182 1.2770 +62230TIP3 OH296752 2.144 8.948 8.711 0.1909 0.3896 -0.0267 +62230TIP3 H196753 2.107 8.866 8.679 -0.9432 0.6498 0.5642 +62230TIP3 H296754 2.233 8.950 8.675 -0.0120 -0.7468 -0.6362 +62231TIP3 OH296755 0.840 0.636 11.870 0.3775 -0.1859 -0.2781 +62231TIP3 H196756 0.844 0.596 11.957 0.2256 0.2017 -0.0914 +62231TIP3 H296757 0.781 0.710 11.880 -2.7530 -2.2772 -1.5494 +62232TIP3 OH296758 5.791 10.834 7.031 0.4996 -0.2997 0.6585 +62232TIP3 H196759 5.803 10.739 7.027 1.4484 -0.1439 -1.7342 +62232TIP3 H296760 5.863 10.865 7.085 1.1269 -0.8114 0.1335 +62233TIP3 OH296761 2.562 1.430 9.459 0.0099 0.4341 -0.8360 +62233TIP3 H196762 2.630 1.460 9.519 -0.4004 -0.7899 0.3141 +62233TIP3 H296763 2.588 1.341 9.436 -2.0023 -0.7534 1.0364 +62234TIP3 OH296764 3.694 10.476 12.613 -0.2357 -0.2849 -0.0085 +62234TIP3 H196765 3.705 10.449 12.522 0.7703 1.2244 -0.3615 +62234TIP3 H296766 3.599 10.479 12.626 -0.3877 -1.3224 -0.7351 +62235TIP3 OH296767 8.942 10.618 8.772 0.4811 0.1362 -0.3651 +62235TIP3 H196768 8.869 10.668 8.735 -0.6997 0.1660 1.8474 +62235TIP3 H296769 9.019 10.672 8.755 -0.3479 1.2381 -0.7296 +62236TIP3 OH296770 4.945 6.972 8.768 -0.8672 -0.5911 0.2873 +62236TIP3 H196771 4.946 7.062 8.801 2.1412 0.0465 -1.1667 +62236TIP3 H296772 4.987 6.921 8.837 1.4224 -0.0173 -0.5761 +62237TIP3 OH296773 3.008 3.475 14.090 -0.6229 -0.1686 0.1452 +62237TIP3 H196774 3.075 3.540 14.111 -0.7523 0.0326 -0.0576 +62237TIP3 H296775 2.997 3.426 14.171 -0.5760 0.1125 0.3260 +62238TIP3 OH296776 1.709 7.857 14.758 -0.1992 -0.0981 -0.5367 +62238TIP3 H196777 1.681 7.944 14.730 -1.1986 0.0663 0.8702 +62238TIP3 H296778 1.727 7.867 14.852 -0.6820 -1.4840 -0.2801 +62239TIP3 OH296779 2.851 4.037 13.031 -0.2128 -0.1070 -0.6287 +62239TIP3 H196780 2.821 4.108 12.974 -0.1917 -0.7757 -1.4940 +62239TIP3 H296781 2.827 4.065 13.119 -1.6341 0.2568 -1.1114 +62240TIP3 OH296782 4.950 4.700 14.103 0.3299 -0.1282 -0.0081 +62240TIP3 H196783 4.932 4.689 14.196 -0.3896 1.0701 0.0199 +62240TIP3 H296784 4.963 4.794 14.092 1.3241 -0.3590 -0.9652 +62241TIP3 OH296785 2.121 7.567 10.367 -0.2721 -0.3577 -0.5613 +62241TIP3 H196786 2.104 7.571 10.273 0.0163 0.9004 -0.5794 +62241TIP3 H296787 2.215 7.549 10.374 0.1098 1.4283 -0.5643 +62242TIP3 OH296788 10.449 6.767 8.223 0.0304 0.1755 0.1903 +62242TIP3 H196789 10.478 6.686 8.181 2.4586 1.1215 -0.1431 +62242TIP3 H296790 10.378 6.798 8.167 0.5661 -0.6110 -0.9800 +62243TIP3 OH296791 8.349 4.270 8.888 -0.0843 -0.1419 -0.5729 +62243TIP3 H196792 8.368 4.204 8.954 -0.0056 -0.3498 -0.8019 +62243TIP3 H296793 8.331 4.349 8.938 -0.0494 -0.3033 -0.3022 +62244TIP3 OH296794 8.451 3.189 9.348 0.0457 0.0351 0.1693 +62244TIP3 H196795 8.536 3.153 9.321 0.4657 1.4264 -0.4782 +62244TIP3 H296796 8.396 3.180 9.271 0.6243 2.1161 -0.5603 +62245TIP3 OH296797 7.822 3.233 10.948 0.4090 0.4647 -0.0822 +62245TIP3 H196798 7.847 3.227 10.856 -1.0239 0.3493 -0.4818 +62245TIP3 H296799 7.739 3.281 10.947 -0.7614 -1.4311 0.9397 +62246TIP3 OH296800 11.539 4.943 8.586 0.1124 0.6423 0.0634 +62246TIP3 H196801 11.540 5.035 8.611 -1.2535 0.5450 0.6196 +62246TIP3 H296802 11.610 4.903 8.636 0.4410 1.3188 0.1391 +62247TIP3 OH296803 2.253 9.438 13.187 0.4878 0.0643 0.0873 +62247TIP3 H196804 2.309 9.508 13.222 -0.6653 -0.6536 3.7857 +62247TIP3 H296805 2.176 9.484 13.153 0.2570 0.7005 1.4113 +62248TIP3 OH296806 1.752 7.683 14.569 0.3405 -0.1829 0.2285 +62248TIP3 H196807 1.742 7.741 14.493 -1.8660 -0.4400 0.2567 +62248TIP3 H296808 1.711 7.731 14.641 -1.4029 -1.6466 0.2842 +62249TIP3 OH296809 6.593 9.214 14.399 0.2635 0.2334 -0.1866 +62249TIP3 H196810 6.622 9.173 14.317 -0.4870 -0.6259 -0.0448 +62249TIP3 H296811 6.578 9.305 14.376 -0.8665 -0.1940 -1.2693 +62250TIP3 OH296812 8.183 9.571 14.721 0.1198 0.0480 0.3769 +62250TIP3 H196813 8.115 9.638 14.729 -0.9049 -0.8289 -0.5900 +62250TIP3 H296814 8.228 9.572 14.805 -0.9063 0.8484 0.9423 +62251TIP3 OH296815 4.873 7.285 8.363 -0.3357 -0.2221 -0.2368 +62251TIP3 H196816 4.947 7.345 8.351 0.7093 -1.2787 0.5918 +62251TIP3 H296817 4.913 7.206 8.402 -2.0081 -0.5622 0.8816 +62252TIP3 OH296818 6.845 2.860 12.239 0.4367 0.1050 0.1884 +62252TIP3 H196819 6.933 2.898 12.230 -0.0110 1.5375 1.4171 +62252TIP3 H296820 6.801 2.884 12.157 0.8310 0.4060 0.0584 +62253TIP3 OH296821 6.225 7.950 10.154 0.0603 -0.4441 -0.1206 +62253TIP3 H196822 6.266 7.948 10.241 -0.0219 -1.3256 -0.0960 +62253TIP3 H296823 6.193 7.861 10.141 0.6423 -0.4950 -1.3351 +62254TIP3 OH296824 3.280 0.426 11.747 0.4752 -0.2313 0.3844 +62254TIP3 H196825 3.323 0.346 11.776 -0.7382 -0.8907 0.4548 +62254TIP3 H296826 3.291 0.487 11.820 1.0074 -0.4874 0.5206 +62255TIP3 OH296827 6.077 9.735 12.988 -0.2999 0.5541 -0.3976 +62255TIP3 H196828 6.046 9.735 13.078 0.9991 1.6375 0.0876 +62255TIP3 H296829 6.027 9.666 12.945 0.3924 -1.2837 1.6064 +62256TIP3 OH296830 10.602 7.604 13.910 0.0370 -0.0360 -0.2834 +62256TIP3 H196831 10.541 7.616 13.837 0.8451 1.4333 -0.7554 +62256TIP3 H296832 10.563 7.533 13.962 -1.1524 -0.3288 -1.5023 +62257TIP3 OH296833 9.652 9.495 14.592 -0.3210 0.3039 0.1344 +62257TIP3 H196834 9.671 9.504 14.499 2.0153 -0.4414 0.4697 +62257TIP3 H296835 9.676 9.580 14.630 1.8605 -0.3948 0.4500 +62258TIP3 OH296836 9.435 8.664 15.380 0.2588 0.6691 0.3467 +62258TIP3 H196837 9.498 8.661 15.452 -0.3249 -1.3384 0.8372 +62258TIP3 H296838 9.469 8.732 15.321 0.6921 2.4352 2.5192 +62259TIP3 OH296839 1.100 1.653 13.013 -0.1594 -0.0245 -0.5214 +62259TIP3 H196840 1.114 1.630 13.104 -0.3951 0.6797 -0.2989 +62259TIP3 H296841 1.184 1.691 12.984 -0.9528 2.5367 0.2944 +62260TIP3 OH296842 9.376 8.185 12.498 -0.1641 0.7543 -0.1995 +62260TIP3 H196843 9.358 8.188 12.404 1.3787 -0.6996 -0.6034 +62260TIP3 H296844 9.446 8.120 12.507 -0.5345 0.5733 2.0097 +62261TIP3 OH296845 1.215 11.437 12.267 0.7730 -0.3363 -0.0350 +62261TIP3 H196846 1.122 11.418 12.259 0.3026 1.3515 0.9192 +62261TIP3 H296847 1.240 11.470 12.180 0.0893 0.6910 0.1459 +62262TIP3 OH296848 2.498 10.233 12.047 0.2374 0.5465 -0.2227 +62262TIP3 H196849 2.452 10.256 11.966 -0.1235 -0.7851 -0.4069 +62262TIP3 H296850 2.555 10.161 12.023 -0.0811 -0.0565 0.7751 +62263TIP3 OH296851 2.462 7.998 13.865 0.3681 -0.3605 -0.2296 +62263TIP3 H196852 2.371 7.975 13.882 0.4894 -0.4127 0.3885 +62263TIP3 H296853 2.490 8.046 13.943 0.3645 1.1803 -1.1328 +62264TIP3 OH296854 4.954 0.186 13.022 0.0001 0.1108 -0.2301 +62264TIP3 H196855 4.947 0.235 12.941 0.0868 1.3867 0.4988 +62264TIP3 H296856 5.032 0.132 13.012 0.8394 1.3290 -0.4628 +62265TIP3 OH296857 4.596 7.025 9.297 -0.4985 0.3430 -0.1717 +62265TIP3 H196858 4.601 6.952 9.359 2.1977 -0.8461 -1.5994 +62265TIP3 H296859 4.519 7.075 9.325 -1.0739 -1.6990 2.3228 +62266TIP3 OH296860 8.360 0.558 11.406 -0.1365 -0.2276 0.4552 +62266TIP3 H196861 8.303 0.509 11.347 1.1785 0.0916 -1.1556 +62266TIP3 H296862 8.347 0.517 11.492 -1.1623 -1.5387 -0.2931 +62267TIP3 OH296863 2.451 4.338 13.028 -0.5778 -0.0390 -0.4375 +62267TIP3 H196864 2.434 4.272 13.095 -2.2887 -0.8881 -1.6394 +62267TIP3 H296865 2.378 4.330 12.967 0.3973 1.3882 -1.8804 +62268TIP3 OH296866 8.450 2.478 12.681 -0.1151 -0.2590 0.4290 +62268TIP3 H196867 8.423 2.387 12.693 1.1888 -0.7157 0.0738 +62268TIP3 H296868 8.527 2.488 12.737 0.0366 0.4785 0.1042 +62269TIP3 OH296869 10.893 0.773 13.429 -0.1293 -0.4197 -0.2878 +62269TIP3 H196870 10.869 0.752 13.338 1.5736 0.2783 -0.9464 +62269TIP3 H296871 10.986 0.797 13.424 0.3510 -1.5885 1.8562 +62270TIP3 OH296872 9.965 3.215 14.622 0.2917 0.0600 0.5382 +62270TIP3 H196873 10.001 3.231 14.709 0.7562 -2.3983 0.8645 +62270TIP3 H296874 10.040 3.189 14.569 0.0193 1.5601 -0.6569 +62271TIP3 OH296875 7.688 10.547 12.164 -0.9244 0.0453 -0.0206 +62271TIP3 H196876 7.734 10.472 12.202 -1.2489 -0.7806 -1.1961 +62271TIP3 H296877 7.686 10.528 12.070 -1.0094 1.5409 -0.3395 +62272TIP3 OH296878 5.479 10.053 13.344 0.3821 -0.6065 -0.5363 +62272TIP3 H196879 5.412 10.069 13.411 0.6750 0.1471 -0.4066 +62272TIP3 H296880 5.429 10.029 13.266 0.0314 -1.3730 -0.0824 +62273TIP3 OH296881 11.438 6.279 14.995 0.5861 -0.0136 0.1628 +62273TIP3 H196882 11.389 6.288 15.076 2.6722 -0.0975 1.4981 +62273TIP3 H296883 11.530 6.282 15.021 1.3381 -0.7062 -2.1161 +62274TIP3 OH296884 8.208 7.815 9.372 -0.1158 0.0300 -0.5751 +62274TIP3 H196885 8.158 7.782 9.446 0.6199 -1.3682 -0.6609 +62274TIP3 H296886 8.191 7.909 9.371 -0.5895 -0.0164 1.0052 +62275TIP3 OH296887 8.572 9.312 13.161 -0.0064 -0.2882 -0.0118 +62275TIP3 H196888 8.504 9.334 13.098 0.9989 -0.7681 -1.3081 +62275TIP3 H296889 8.524 9.289 13.241 -1.4922 -2.3519 -1.3899 +62276TIP3 OH296890 7.277 2.639 12.165 -0.5613 -0.0590 0.5822 +62276TIP3 H196891 7.286 2.678 12.078 0.2499 -0.0256 0.6737 +62276TIP3 H296892 7.356 2.587 12.176 -1.1067 -0.8191 0.9272 +62277TIP3 OH296893 8.743 0.949 12.016 0.3754 -0.3399 0.5620 +62277TIP3 H196894 8.690 1.013 11.968 2.5959 1.0956 -0.1421 +62277TIP3 H296895 8.751 0.874 11.957 0.2146 -0.0182 0.1338 +62278TIP3 OH296896 5.336 1.558 11.117 -0.6372 -0.2162 0.0436 +62278TIP3 H196897 5.275 1.576 11.189 -1.4295 -1.4777 -0.2858 +62278TIP3 H296898 5.288 1.584 11.039 -0.4920 -0.5759 -0.1665 +62279TIP3 OH296899 4.351 3.641 14.559 0.3624 0.1514 -0.0492 +62279TIP3 H196900 4.420 3.629 14.494 1.2274 1.2350 0.6569 +62279TIP3 H296901 4.359 3.732 14.587 -0.6985 0.0058 0.7981 +62280TIP3 OH296902 4.038 6.450 12.531 -0.3802 0.0972 0.1379 +62280TIP3 H196903 4.027 6.534 12.485 0.3923 -0.5305 -1.2512 +62280TIP3 H296904 4.132 6.447 12.551 -0.2565 -0.7719 -0.5272 +62281TIP3 OH296905 10.265 11.501 11.130 -0.6330 -0.6422 -0.1297 +62281TIP3 H196906 10.219 11.530 11.051 -1.5935 -0.2460 0.5589 +62281TIP3 H296907 10.200 11.508 11.200 0.8114 1.1561 1.1196 +62282TIP3 OH296908 0.088 1.856 12.681 -0.2182 -1.0100 0.2977 +62282TIP3 H196909 0.045 1.928 12.637 1.4197 0.3528 0.8225 +62282TIP3 H296910 0.018 1.792 12.696 -1.6962 0.3922 -0.2900 +62283TIP3 OH296911 5.685 8.697 14.401 0.2318 0.0342 -0.4123 +62283TIP3 H196912 5.653 8.655 14.481 -0.4408 -0.1120 -0.7549 +62283TIP3 H296913 5.758 8.642 14.373 0.9121 0.4697 0.4730 +62284TIP3 OH296914 2.962 1.565 7.927 -0.2468 -0.2237 -0.1398 +62284TIP3 H196915 3.045 1.604 7.955 -0.3299 0.2235 -0.5015 +62284TIP3 H296916 2.907 1.640 7.904 -0.7508 -0.5142 0.0819 +62285TIP3 OH296917 10.469 9.494 13.528 -0.2372 -0.1961 -0.3651 +62285TIP3 H196918 10.556 9.470 13.495 -0.2836 0.2603 -0.8358 +62285TIP3 H296919 10.414 9.418 13.508 0.1473 -0.6841 0.3631 +62286TIP3 OH296920 8.032 3.367 12.617 0.2060 0.0956 -0.3165 +62286TIP3 H196921 8.058 3.437 12.677 0.7310 0.8295 -1.3673 +62286TIP3 H296922 8.111 3.314 12.606 -0.4045 -1.2117 1.1318 +62287TIP3 OH296923 9.339 9.410 14.873 0.4816 -0.2148 -0.2931 +62287TIP3 H196924 9.388 9.346 14.925 -2.3794 -0.1237 2.8595 +62287TIP3 H296925 9.392 9.490 14.877 1.3759 -0.8376 0.7082 +62288TIP3 OH296926 11.416 4.811 11.601 -0.1081 -0.2129 0.3442 +62288TIP3 H196927 11.431 4.798 11.507 0.8322 -0.5604 0.5313 +62288TIP3 H296928 11.467 4.742 11.643 -0.7586 -0.2382 1.1083 +62289TIP3 OH296929 2.858 10.992 10.713 0.2193 -0.1650 -0.2044 +62289TIP3 H196930 2.845 11.086 10.724 1.5194 -0.0534 0.5075 +62289TIP3 H296931 2.774 10.960 10.681 -0.0159 1.3562 -1.2272 +62290TIP3 OH296932 11.159 5.713 8.678 0.1163 -0.0362 -0.3643 +62290TIP3 H196933 11.135 5.622 8.661 0.7132 -0.1341 -0.7017 +62290TIP3 H296934 11.076 5.758 8.691 -0.2131 -0.5002 -0.8527 +62291TIP3 OH296935 6.351 10.815 9.545 0.1636 0.1303 0.1293 +62291TIP3 H196936 6.372 10.858 9.628 1.1506 0.6430 -0.3611 +62291TIP3 H296937 6.255 10.811 9.543 0.1324 -0.5105 1.5876 +62292TIP3 OH296938 0.548 1.289 12.647 0.4049 0.2774 0.4647 +62292TIP3 H196939 0.457 1.260 12.643 0.3380 0.5190 0.2324 +62292TIP3 H296940 0.582 1.249 12.727 0.1501 0.0318 0.4528 +62293TIP3 OH296941 9.950 4.761 9.122 0.2925 -0.9646 0.0348 +62293TIP3 H196942 10.040 4.742 9.098 0.7397 -0.8799 1.5436 +62293TIP3 H296943 9.907 4.676 9.122 0.6783 -1.1659 0.4619 +62294TIP3 OH296944 7.519 10.504 9.713 0.1086 0.1651 -0.0409 +62294TIP3 H196945 7.567 10.521 9.632 0.0696 -0.2891 -0.1627 +62294TIP3 H296946 7.512 10.408 9.717 -0.0408 0.1928 0.4100 +62295TIP3 OH296947 1.672 11.413 14.714 -0.6919 -0.0831 0.7454 +62295TIP3 H196948 1.599 11.354 14.731 -0.3844 -0.7281 -0.1110 +62295TIP3 H296949 1.750 11.357 14.719 -0.2935 0.4883 1.1003 +62296TIP3 OH296950 3.678 4.373 11.925 -0.1960 0.5551 -0.6894 +62296TIP3 H196951 3.717 4.315 11.860 -1.1922 -0.6220 -0.2698 +62296TIP3 H296952 3.713 4.460 11.903 0.7392 -0.0673 -1.7892 +62297TIP3 OH296953 10.509 8.939 14.534 0.4508 0.4189 -0.3084 +62297TIP3 H196954 10.533 9.009 14.594 -1.5464 -0.9854 2.3669 +62297TIP3 H296955 10.582 8.877 14.539 0.0966 0.0858 1.1565 +62298TIP3 OH296956 10.788 2.065 15.153 -0.5751 -0.2644 -0.6955 +62298TIP3 H196957 10.803 2.099 15.065 -2.0225 1.5985 -0.2739 +62298TIP3 H296958 10.693 2.066 15.164 -0.3878 0.9637 1.3816 +62299TIP3 OH296959 4.001 11.530 13.251 -0.1986 0.1483 -0.1138 +62299TIP3 H196960 3.915 11.501 13.219 -0.4388 0.4409 0.2475 +62299TIP3 H296961 3.980 11.594 13.320 0.2993 -1.2245 1.3581 +62300TIP3 OH296962 0.656 11.030 13.545 0.5926 1.0219 0.4411 +62300TIP3 H196963 0.655 10.936 13.564 -1.8408 0.9343 0.2167 +62300TIP3 H296964 0.614 11.069 13.622 2.0199 2.0140 0.7492 +62301TIP3 OH296965 1.047 3.465 7.643 0.4406 0.1611 -0.0899 +62301TIP3 H196966 1.080 3.426 7.562 0.6696 -1.2590 0.6555 +62301TIP3 H296967 1.047 3.393 7.706 0.7410 1.3430 1.3148 +62302TIP3 OH296968 5.133 5.218 10.625 -0.1068 -0.0170 0.1391 +62302TIP3 H196969 5.159 5.302 10.662 0.2523 0.0320 -0.2095 +62302TIP3 H296970 5.074 5.241 10.552 1.2340 0.0287 -0.9742 +62303TIP3 OH296971 11.223 8.109 7.599 -0.0890 -0.5957 -1.0069 +62303TIP3 H196972 11.213 8.136 7.508 0.8568 -0.4632 -1.0736 +62303TIP3 H296973 11.314 8.083 7.607 0.0780 0.2780 0.1387 +62304TIP3 OH296974 9.763 8.017 7.129 0.2654 0.3731 0.2723 +62304TIP3 H196975 9.679 8.059 7.109 -0.3179 -0.6969 0.3900 +62304TIP3 H296976 9.810 8.081 7.182 0.1299 1.5817 -1.0041 +62305TIP3 OH296977 4.157 7.829 11.888 -0.4157 -0.7901 -0.0312 +62305TIP3 H196978 4.089 7.771 11.855 -1.1920 -1.2552 2.1782 +62305TIP3 H296979 4.239 7.784 11.867 -0.5301 0.4830 -4.0661 +62306TIP3 OH296980 2.637 9.148 11.660 -0.0605 0.4988 0.1459 +62306TIP3 H196981 2.672 9.214 11.720 0.2190 0.4876 -0.0025 +62306TIP3 H296982 2.547 9.177 11.642 -0.2854 0.2891 0.8746 +62307TIP3 OH296983 0.066 9.234 11.269 -0.0793 0.5972 0.0212 +62307TIP3 H196984 -0.011 9.192 11.231 1.8351 -1.8128 -1.4294 +62307TIP3 H296985 0.087 9.304 11.208 0.7727 -0.8670 -1.4284 +62308TIP3 OH296986 1.103 9.117 8.856 -0.2521 0.3209 0.3241 +62308TIP3 H196987 1.177 9.163 8.897 0.5234 -0.1215 -0.5299 +62308TIP3 H296988 1.087 9.042 8.914 0.0221 0.3807 0.4814 +62309TIP3 OH296989 8.587 10.474 12.000 -0.4847 -0.0113 0.0965 +62309TIP3 H196990 8.566 10.515 11.916 1.9502 -1.7072 -1.4556 +62309TIP3 H296991 8.570 10.380 11.986 1.7852 -0.5871 0.7991 +62310TIP3 OH296992 9.986 10.785 14.390 -0.2109 -0.0720 0.4700 +62310TIP3 H196993 10.016 10.865 14.434 -1.3843 0.2471 0.7222 +62310TIP3 H296994 10.044 10.717 14.423 -1.7064 -0.0641 3.4459 +62311TIP3 OH296995 2.196 2.220 13.642 -0.0961 -0.2025 0.4245 +62311TIP3 H196996 2.229 2.220 13.552 -0.5067 -3.6100 0.1432 +62311TIP3 H296997 2.145 2.301 13.649 -0.7260 -0.2301 -2.6655 +62312TIP3 OH296998 3.811 3.711 10.515 -0.5506 -0.0878 0.2060 +62312TIP3 H196999 3.851 3.739 10.433 -0.9077 -0.7216 -0.1947 +62312TIP3 H297000 3.752 3.640 10.490 -0.5328 -0.4095 1.0325 +62313TIP3 OH297001 9.539 4.180 10.944 0.3730 -0.4544 -0.0840 +62313TIP3 H197002 9.591 4.207 11.020 -0.1911 -1.6533 0.7638 +62313TIP3 H297003 9.567 4.239 10.874 -0.6280 2.1639 1.5582 +62314TIP3 OH297004 9.267 7.638 14.026 -0.1087 -0.3324 -0.0117 +62314TIP3 H197005 9.277 7.609 14.116 1.9223 3.8176 1.3839 +62314TIP3 H297006 9.346 7.607 13.981 0.9722 0.9872 0.8755 +62315TIP3 OH297007 10.649 4.977 14.110 0.1087 0.6579 -0.2064 +62315TIP3 H197008 10.741 4.986 14.136 0.0625 -0.2875 0.3384 +62315TIP3 H297009 10.606 4.941 14.188 -0.3847 -0.5461 -1.0110 +62316TIP3 OH297010 5.176 4.875 13.353 -0.2811 0.2173 -0.0242 +62316TIP3 H197011 5.256 4.850 13.306 -0.1561 -0.5052 0.5705 +62316TIP3 H297012 5.202 4.882 13.444 -1.2128 -1.5062 0.4071 +62317TIP3 OH297013 4.977 11.255 11.490 0.1533 -0.3124 0.4199 +62317TIP3 H197014 4.937 11.199 11.556 0.2818 -0.2880 0.5185 +62317TIP3 H297015 5.017 11.326 11.540 0.4908 -0.4407 0.3346 +62318TIP3 OH297016 4.286 0.470 12.660 0.0270 -0.1062 0.2705 +62318TIP3 H197017 4.294 0.524 12.738 1.0573 1.9542 -1.1538 +62318TIP3 H297018 4.352 0.402 12.671 0.5598 0.4979 0.9546 +62319TIP3 OH297019 3.357 0.620 12.920 -0.4490 -0.6273 0.0559 +62319TIP3 H197020 3.329 0.535 12.885 0.4269 -0.9830 0.1907 +62319TIP3 H297021 3.284 0.679 12.899 -1.0417 -1.3886 -0.0999 +62320TIP3 OH297022 9.360 4.797 12.229 -0.2704 -0.0781 -0.5185 +62320TIP3 H197023 9.424 4.738 12.269 -0.7648 -0.1523 0.1980 +62320TIP3 H297024 9.281 4.744 12.220 -0.0378 -0.1926 -2.0483 +62321TIP3 OH297025 -0.022 0.739 9.831 0.5285 0.0633 -0.5595 +62321TIP3 H197026 0.008 0.650 9.813 2.2242 0.7367 -1.1913 +62321TIP3 H297027 0.057 0.788 9.852 -0.3300 1.5165 -0.5613 +62322TIP3 OH297028 2.141 0.359 12.161 0.2795 0.4831 -0.2536 +62322TIP3 H197029 2.111 0.314 12.240 1.4716 -0.7487 -0.4635 +62322TIP3 H297030 2.153 0.450 12.188 -0.7033 0.3830 0.5919 +62323TIP3 OH297031 6.458 0.351 11.516 0.1136 -0.1953 -0.4553 +62323TIP3 H197032 6.394 0.293 11.474 0.5017 -1.1384 0.2124 +62323TIP3 H297033 6.432 0.439 11.490 -1.1883 -0.5928 -0.5659 +62324TIP3 OH297034 1.325 1.327 8.396 -0.5275 0.5623 0.1369 +62324TIP3 H197035 1.368 1.288 8.472 0.8696 0.9527 -0.4375 +62324TIP3 H297036 1.275 1.255 8.358 1.7454 -0.6702 -0.7121 +62325TIP3 OH297037 3.578 3.335 10.163 0.1285 0.6083 0.0793 +62325TIP3 H197038 3.557 3.242 10.158 2.8314 -0.3993 3.2776 +62325TIP3 H297039 3.600 3.360 10.074 -1.8050 -1.4516 -1.0775 +62326TIP3 OH297040 3.294 7.321 15.099 0.3417 -0.2284 -0.3731 +62326TIP3 H197041 3.216 7.295 15.049 -0.4854 1.4335 -0.0287 +62326TIP3 H297042 3.269 7.308 15.190 -0.0068 1.3781 -0.1995 +62327TIP3 OH297043 5.743 1.642 8.061 0.3870 0.0762 0.0996 +62327TIP3 H197044 5.701 1.705 8.119 0.6287 0.3306 0.0047 +62327TIP3 H297045 5.836 1.666 8.062 0.4221 -0.0285 -0.2479 +62328TIP3 OH297046 6.961 1.081 13.790 0.0035 0.4574 0.6505 +62328TIP3 H197047 6.986 1.133 13.867 2.4267 -0.2902 0.4557 +62328TIP3 H297048 7.035 1.091 13.730 -0.4276 -1.4888 -0.2664 +62329TIP3 OH297049 3.765 8.482 8.854 0.6343 0.0630 0.2066 +62329TIP3 H197050 3.807 8.528 8.782 1.6228 0.3467 0.9434 +62329TIP3 H297051 3.827 8.489 8.926 -1.1306 1.4107 1.6720 +62330TIP3 OH297052 2.879 10.156 13.091 0.2693 0.0097 -0.2553 +62330TIP3 H197053 2.940 10.230 13.083 -1.1725 0.9873 -4.3185 +62330TIP3 H297054 2.932 10.087 13.130 3.1469 1.6893 -0.8399 +62331TIP3 OH297055 4.961 9.986 11.041 0.2080 -0.2986 -0.0627 +62331TIP3 H197056 4.952 10.030 11.126 -1.1004 -0.7637 0.0708 +62331TIP3 H297057 4.978 9.894 11.064 -0.2940 -0.4520 -0.2913 +62332TIP3 OH297058 0.680 1.874 10.449 0.2987 0.2233 0.8024 +62332TIP3 H197059 0.608 1.812 10.438 1.1191 -0.5806 -0.3706 +62332TIP3 H297060 0.731 1.865 10.368 -0.3753 3.5355 -0.1379 +62333TIP3 OH297061 10.206 3.191 13.356 -0.1741 -0.1490 -0.2166 +62333TIP3 H197062 10.300 3.178 13.366 -0.1060 -0.2463 -0.8866 +62333TIP3 H297063 10.187 3.157 13.268 -0.8460 -0.2058 -0.0545 +62334TIP3 OH297064 5.899 2.655 10.620 0.1032 0.1754 -0.1978 +62334TIP3 H197065 5.863 2.639 10.707 -0.9171 -2.3184 -1.0002 +62334TIP3 H297066 5.943 2.740 10.627 -2.5568 1.5053 1.9043 +62335TIP3 OH297067 8.020 4.697 14.626 0.2600 -0.1244 -0.1154 +62335TIP3 H197068 7.984 4.680 14.713 3.1426 1.3646 1.5040 +62335TIP3 H297069 8.076 4.622 14.608 0.2385 -0.0795 -0.3735 +62336TIP3 OH297070 7.458 2.315 11.567 0.0460 0.3802 0.4469 +62336TIP3 H197071 7.398 2.349 11.633 -1.7996 0.4987 -1.2123 +62336TIP3 H297072 7.512 2.391 11.544 0.3743 0.4610 1.4341 +62337TIP3 OH297073 8.276 2.135 12.202 -0.4759 -0.3667 -0.2095 +62337TIP3 H197074 8.193 2.183 12.202 -1.2913 -1.7137 -1.2089 +62337TIP3 H297075 8.317 2.157 12.118 -0.0346 -0.0998 0.0680 +62338TIP3 OH297076 6.847 6.502 10.915 -0.6174 0.0300 -0.1724 +62338TIP3 H197077 6.902 6.517 10.838 0.7607 0.1078 0.7975 +62338TIP3 H297078 6.775 6.447 10.882 0.1266 -0.2322 -1.4418 +62339TIP3 OH297079 2.875 3.708 10.680 -0.1831 -0.0133 -0.2802 +62339TIP3 H197080 2.798 3.653 10.693 0.8808 -1.3010 0.8800 +62339TIP3 H297081 2.948 3.647 10.680 0.9098 1.2557 -0.6134 +62340TIP3 OH297082 3.452 5.940 9.262 -0.0671 0.2692 -0.1158 +62340TIP3 H197083 3.414 6.012 9.212 -0.2570 -0.5542 -1.1993 +62340TIP3 H297084 3.502 5.983 9.331 -0.5731 1.4277 -0.4353 +62341TIP3 OH297085 4.703 1.363 10.429 -0.0798 0.1515 -0.1321 +62341TIP3 H197086 4.775 1.422 10.404 1.8365 -2.1078 -0.3517 +62341TIP3 H297087 4.708 1.360 10.525 0.9345 -0.8658 -0.1914 +62342TIP3 OH297088 0.672 1.268 11.280 0.1737 -0.4985 0.6292 +62342TIP3 H197089 0.724 1.218 11.217 1.0531 0.4755 0.5601 +62342TIP3 H297090 0.659 1.353 11.238 -0.1598 -0.2073 1.3068 +62343TIP3 OH297091 10.701 8.822 14.281 0.4642 -0.3077 0.5874 +62343TIP3 H197092 10.675 8.836 14.190 -1.4123 -0.3615 1.0804 +62343TIP3 H297093 10.697 8.727 14.293 -0.7562 -0.2066 1.1083 +62344TIP3 OH297094 2.303 0.629 11.982 0.0800 0.7356 0.0298 +62344TIP3 H197095 2.221 0.599 11.942 0.2217 -2.1697 1.6275 +62344TIP3 H297096 2.274 0.694 12.047 -0.8098 0.6936 -0.3036 +62345TIP3 OH297097 7.004 0.146 7.154 0.0053 -0.0963 0.0341 +62345TIP3 H197098 7.098 0.128 7.147 0.1061 0.9564 -1.8506 +62345TIP3 H297099 6.995 0.239 7.135 -1.3395 0.0892 1.3306 +62346TIP3 OH297100 3.152 3.610 7.878 0.1327 0.6475 0.0569 +62346TIP3 H197101 3.118 3.521 7.880 1.3741 0.1717 1.0600 +62346TIP3 H297102 3.242 3.601 7.848 0.7066 1.3883 1.4619 +62347TIP3 OH297103 3.342 0.737 10.915 0.6714 0.0122 0.0688 +62347TIP3 H197104 3.291 0.657 10.913 -1.0589 1.0720 -0.2593 +62347TIP3 H297105 3.313 0.787 10.839 2.3162 0.6236 -0.2178 +62348TIP3 OH297106 11.369 4.876 12.480 -0.1157 0.4011 -0.3387 +62348TIP3 H197107 11.435 4.806 12.473 0.5435 0.9957 -0.2568 +62348TIP3 H297108 11.308 4.844 12.547 -0.5523 -0.6486 -1.2050 +62349TIP3 OH297109 0.833 11.011 14.222 0.0702 0.5781 0.4136 +62349TIP3 H197110 0.922 11.020 14.255 0.0686 0.5216 0.4329 +62349TIP3 H297111 0.815 11.095 14.178 0.0657 0.6570 0.5678 +62350TIP3 OH297112 11.561 3.667 13.722 0.4518 0.2606 0.8337 +62350TIP3 H197113 11.479 3.671 13.672 1.6093 0.7669 -1.1713 +62350TIP3 H297114 11.620 3.616 13.666 1.6782 0.3875 1.9682 +62351TIP3 OH297115 4.662 5.318 11.281 0.0903 0.3545 -0.2936 +62351TIP3 H197116 4.580 5.357 11.250 -0.0422 2.2421 2.1169 +62351TIP3 H297117 4.707 5.390 11.326 1.8649 -1.2746 0.6636 +62352TIP3 OH297118 1.119 7.693 13.624 0.0359 0.0160 0.0587 +62352TIP3 H197119 1.078 7.714 13.708 -2.2974 -1.6493 -0.5526 +62352TIP3 H297120 1.182 7.763 13.609 -0.2495 0.9271 2.6823 +62353TIP3 OH297121 11.421 5.343 13.352 0.1191 -0.6474 0.1158 +62353TIP3 H197122 11.373 5.328 13.434 3.9953 -1.5172 2.5109 +62353TIP3 H297123 11.397 5.269 13.297 0.1848 -2.1666 2.0009 +62354TIP3 OH297124 2.580 6.112 12.630 -0.0121 0.4824 -0.4864 +62354TIP3 H197125 2.558 6.203 12.648 -1.2724 0.5017 -1.9251 +62354TIP3 H297126 2.528 6.062 12.692 -3.0313 0.6098 -2.7089 +62355TIP3 OH297127 7.085 10.016 11.262 0.3636 -0.6462 0.4339 +62355TIP3 H197128 7.027 10.067 11.205 0.6402 -0.6965 0.1073 +62355TIP3 H297129 7.028 9.984 11.332 -0.0030 -0.7055 0.1063 +62356TIP3 OH297130 1.857 6.604 12.619 0.2722 -0.1348 -0.2250 +62356TIP3 H197131 1.936 6.639 12.579 0.0328 2.1173 1.0789 +62356TIP3 H297132 1.785 6.643 12.568 -0.0145 -0.4869 -0.0969 +62357TIP3 OH297133 6.135 2.811 10.443 0.5801 -0.3004 -0.5564 +62357TIP3 H197134 6.072 2.805 10.371 -0.8746 -0.3876 0.6614 +62357TIP3 H297135 6.091 2.866 10.509 1.2146 -1.4576 0.8963 +62358TIP3 OH297136 0.929 8.418 14.206 0.2963 0.4068 0.2473 +62358TIP3 H197137 0.913 8.360 14.281 0.2020 -0.2042 -0.2309 +62358TIP3 H297138 0.851 8.473 14.201 0.0840 0.1197 0.3124 +62359TIP3 OH297139 3.496 3.144 14.028 0.6181 0.4920 -0.7354 +62359TIP3 H197140 3.565 3.192 14.074 0.0515 0.1430 0.5275 +62359TIP3 H297141 3.424 3.207 14.022 0.3576 0.2467 -0.2815 +62360TIP3 OH297142 0.852 4.777 14.369 -0.2183 -0.5575 0.3283 +62360TIP3 H197143 0.874 4.867 14.345 -0.2078 -0.9994 -1.4537 +62360TIP3 H297144 0.847 4.779 14.464 2.6232 0.6724 0.5650 +62361TIP3 OH297145 0.406 3.669 13.849 0.3221 0.0392 0.6686 +62361TIP3 H197146 0.333 3.608 13.836 -0.4633 1.2088 -0.7582 +62361TIP3 H297147 0.369 3.755 13.828 1.5803 0.9415 1.9414 +62362TIP3 OH297148 11.380 2.237 9.595 0.8374 0.3285 -0.0450 +62362TIP3 H197149 11.290 2.207 9.606 0.7629 -0.6271 -2.6971 +62362TIP3 H297150 11.431 2.182 9.655 -0.0146 -1.1380 -0.6111 +62363TIP3 OH297151 4.785 9.760 11.234 0.1670 0.4295 0.3736 +62363TIP3 H197152 4.728 9.835 11.220 0.3847 0.4280 -0.5817 +62363TIP3 H297153 4.815 9.769 11.325 0.4516 1.6860 0.1735 +62364TIP3 OH297154 5.847 3.553 10.084 0.2868 -0.1384 0.8110 +62364TIP3 H197155 5.881 3.640 10.061 0.1187 -0.1270 0.6106 +62364TIP3 H297156 5.770 3.541 10.028 0.2367 -0.3646 0.9269 +62365TIP3 OH297157 5.525 11.086 8.175 -0.3751 -0.6180 -0.4314 +62365TIP3 H197158 5.455 11.092 8.239 -0.3056 -0.2882 -0.3868 +62365TIP3 H297159 5.485 11.114 8.093 -0.1415 0.1302 -0.2901 +62366TIP3 OH297160 7.527 6.971 13.798 -0.1011 0.1253 -0.4034 +62366TIP3 H197161 7.533 6.907 13.868 -0.2631 1.1488 0.5763 +62366TIP3 H297162 7.434 6.991 13.791 0.1609 2.6890 1.6512 +62367TIP3 OH297163 5.382 0.322 9.777 0.7800 0.2394 0.1311 +62367TIP3 H197164 5.343 0.383 9.715 -0.7630 -1.5282 -0.7295 +62367TIP3 H297165 5.459 0.287 9.732 -0.1897 -0.8453 -0.7446 +62368TIP3 OH297166 2.527 9.353 9.967 -0.0107 -0.0296 0.0475 +62368TIP3 H197167 2.562 9.300 10.038 0.7313 0.9814 0.4511 +62368TIP3 H297168 2.604 9.388 9.922 -0.4790 0.6107 -0.2762 +62369TIP3 OH297169 4.399 10.970 11.519 -0.1130 -0.2103 0.0232 +62369TIP3 H197170 4.422 11.057 11.551 -2.0732 0.8217 -1.1709 +62369TIP3 H297171 4.483 10.927 11.504 0.8898 0.6415 2.6873 +62370TIP3 OH297172 3.768 1.724 8.372 -0.5114 -0.3550 -0.0341 +62370TIP3 H197173 3.697 1.777 8.408 -0.1327 -0.4582 0.9077 +62370TIP3 H297174 3.829 1.787 8.335 -0.7804 -0.2265 -0.2573 +62371TIP3 OH297175 0.366 3.459 8.427 -0.4245 0.7614 -0.1659 +62371TIP3 H197176 0.446 3.470 8.376 0.3562 0.2306 0.8988 +62371TIP3 H297177 0.334 3.548 8.443 -0.8964 0.9271 -1.8613 +62372TIP3 OH297178 2.502 2.869 12.404 -0.7511 -0.1945 0.1304 +62372TIP3 H197179 2.426 2.877 12.345 -1.3248 0.1594 0.8892 +62372TIP3 H297180 2.577 2.860 12.346 -1.1467 1.4877 -0.7044 +62373TIP3 OH297181 1.903 6.195 9.534 -0.3827 -0.0074 0.5521 +62373TIP3 H197182 1.920 6.127 9.469 0.6013 2.0082 -1.4306 +62373TIP3 H297183 1.989 6.220 9.567 -0.8254 -0.5871 2.2887 +62374TIP3 OH297184 8.024 2.079 10.244 -0.3575 -0.7201 0.5268 +62374TIP3 H197185 8.034 2.086 10.339 1.5611 -0.3006 0.3494 +62374TIP3 H297186 7.993 2.165 10.217 0.6147 -0.3147 0.6448 +62375TIP3 OH297187 7.971 4.934 12.277 -0.0751 0.3518 -0.1891 +62375TIP3 H197188 7.900 4.884 12.317 0.1633 0.6888 0.6939 +62375TIP3 H297189 8.047 4.876 12.284 -0.0441 0.3917 -0.1982 +62376TIP3 OH297190 7.936 9.227 14.707 0.4579 -0.4138 0.6800 +62376TIP3 H197191 7.875 9.281 14.656 -0.9712 -1.8022 0.8672 +62376TIP3 H297192 8.022 9.260 14.682 -0.2820 0.4012 -0.9752 +62377TIP3 OH297193 8.543 3.681 12.134 -0.4949 0.2906 0.0689 +62377TIP3 H197194 8.532 3.720 12.221 0.4569 -0.7161 0.6719 +62377TIP3 H297195 8.481 3.609 12.132 -0.4912 0.2927 -0.0646 +62378TIP3 OH297196 4.315 2.296 7.911 0.0269 -0.2091 -0.2937 +62378TIP3 H197197 4.274 2.260 7.833 1.5083 -1.5874 -0.4845 +62378TIP3 H297198 4.317 2.223 7.973 -2.5377 1.2277 1.7043 +62379TIP3 OH297199 3.047 10.140 14.873 -0.4087 0.3763 -0.3731 +62379TIP3 H197200 3.006 10.140 14.959 0.4252 -1.2196 0.0755 +62379TIP3 H297201 3.132 10.181 14.887 -0.4094 0.4236 -0.5056 +62380TIP3 OH297202 9.158 8.441 9.654 -0.2303 -0.1354 0.0475 +62380TIP3 H197203 9.100 8.482 9.590 -0.4073 0.0590 0.3277 +62380TIP3 H297204 9.098 8.399 9.716 -0.0641 -0.2007 0.1629 +62381TIP3 OH297205 4.879 3.948 14.425 0.5340 -0.1655 -0.7215 +62381TIP3 H197206 4.968 3.917 14.440 0.6567 -0.9646 -2.7113 +62381TIP3 H297207 4.889 4.043 14.418 1.2383 -0.2396 -0.8741 +62382TIP3 OH297208 8.223 5.677 8.925 0.0761 0.3907 -0.0306 +62382TIP3 H197209 8.133 5.687 8.893 -0.3267 -0.8176 0.6747 +62382TIP3 H297210 8.248 5.765 8.952 -1.7847 0.3626 2.0707 +62383TIP3 OH297211 0.754 8.962 13.400 0.0302 0.3932 0.0255 +62383TIP3 H197212 0.770 8.991 13.490 -1.1395 -0.2507 0.4646 +62383TIP3 H297213 0.681 8.901 13.407 1.1240 -1.1349 -1.1213 +62384TIP3 OH297214 6.727 5.267 12.120 0.1043 -0.2539 -0.0417 +62384TIP3 H197215 6.656 5.322 12.152 0.4714 0.9947 -1.2677 +62384TIP3 H297216 6.686 5.182 12.102 -1.0117 0.3482 -0.4388 +62385TIP3 OH297217 5.888 8.993 13.289 -0.1751 0.1389 -0.0581 +62385TIP3 H197218 5.909 9.054 13.360 -1.3438 -0.1779 0.5975 +62385TIP3 H297219 5.811 9.032 13.248 0.1992 0.0577 -0.8476 +62386TIP3 OH297220 2.912 8.993 9.150 0.5249 0.6283 -0.2097 +62386TIP3 H197221 2.894 8.919 9.208 -2.7993 0.1719 -1.6258 +62386TIP3 H297222 2.957 8.955 9.075 1.3622 0.5621 0.3153 +62387TIP3 OH297223 9.931 0.704 15.482 0.3266 -0.1898 0.3043 +62387TIP3 H197224 9.887 0.653 15.550 -0.2302 -0.1940 -0.0538 +62387TIP3 H297225 9.869 0.775 15.462 -0.6053 -1.5425 -1.8921 +62388TIP3 OH297226 4.036 3.244 10.937 0.0742 -0.0495 -0.1768 +62388TIP3 H197227 3.994 3.299 10.870 -1.4554 -0.7154 0.1990 +62388TIP3 H297228 4.013 3.286 11.020 -1.0026 -1.1530 0.1080 +62389TIP3 OH297229 11.551 9.959 11.095 0.0630 0.1030 -0.0821 +62389TIP3 H197230 11.551 10.052 11.072 0.8514 0.4318 1.1623 +62389TIP3 H297231 11.464 9.943 11.133 -1.0354 -0.3098 -2.5641 +62390TIP3 OH297232 0.412 4.636 8.125 0.5997 0.2425 -0.3923 +62390TIP3 H197233 0.481 4.578 8.158 -0.5405 -0.6304 0.5803 +62390TIP3 H297234 0.338 4.577 8.109 -0.2346 1.2879 -0.4520 +62391TIP3 OH297235 10.533 4.069 8.822 -0.6202 -0.7748 -0.3395 +62391TIP3 H197236 10.628 4.055 8.822 -0.3812 0.7292 -0.5100 +62391TIP3 H297237 10.506 4.054 8.913 -0.1931 -0.9771 -0.2443 +62392TIP3 OH297238 4.516 7.604 13.461 -0.4009 -0.4512 0.1482 +62392TIP3 H197239 4.489 7.689 13.495 -0.1297 -0.2499 -0.1394 +62392TIP3 H297240 4.579 7.624 13.392 -0.6125 -0.8683 -0.1740 +62393TIP3 OH297241 3.645 9.278 8.269 0.7796 -0.1423 -0.0133 +62393TIP3 H197242 3.592 9.294 8.191 0.4555 -2.5183 -0.3523 +62393TIP3 H297243 3.709 9.212 8.242 3.0391 1.5605 0.7946 +62394TIP3 OH297244 2.274 8.172 14.063 0.2870 0.7565 0.4730 +62394TIP3 H197245 2.333 8.242 14.092 -0.5276 1.2318 1.0208 +62394TIP3 H297246 2.221 8.152 14.140 1.0950 -1.1066 0.5808 +62395TIP3 OH297247 8.059 7.447 10.932 -0.1753 -0.2846 0.4598 +62395TIP3 H197248 8.099 7.532 10.916 -0.0165 -0.7524 -1.9749 +62395TIP3 H297249 8.130 7.392 10.964 0.1515 0.0252 0.2733 +62396TIP3 OH297250 9.326 10.089 11.803 -0.4262 -0.2230 0.1131 +62396TIP3 H197251 9.395 10.085 11.736 -0.2733 1.0636 0.1731 +62396TIP3 H297252 9.336 10.008 11.852 1.5634 0.2843 0.6239 +62397TIP3 OH297253 3.439 3.955 9.852 0.4356 -0.3311 0.3297 +62397TIP3 H197254 3.432 3.901 9.773 -2.5682 -1.6384 1.3381 +62397TIP3 H297255 3.470 4.040 9.819 -2.5857 -0.1647 -2.7040 +62398TIP3 OH297256 6.469 1.472 9.670 -0.3264 -0.1361 -0.1479 +62398TIP3 H197257 6.509 1.535 9.611 0.0082 0.7299 0.9804 +62398TIP3 H297258 6.537 1.406 9.686 0.2685 0.6878 0.8138 +62399TIP3 OH297259 9.031 7.118 11.851 -0.3907 -0.4977 0.4416 +62399TIP3 H197260 9.055 7.025 11.848 0.5930 -0.2616 0.3688 +62399TIP3 H297261 9.078 7.152 11.927 -1.0119 -0.1255 0.6642 +62400TIP3 OH297262 9.865 2.459 9.812 -0.2307 -0.7276 0.5601 +62400TIP3 H197263 9.939 2.516 9.798 -0.2644 -1.0204 -0.9059 +62400TIP3 H297264 9.790 2.507 9.778 -0.7689 -0.3819 2.1329 +62401TIP3 OH297265 4.566 2.585 12.875 0.4064 -0.1018 -0.6954 +62401TIP3 H197266 4.603 2.631 12.800 -0.1375 -0.6499 -1.3158 +62401TIP3 H297267 4.472 2.595 12.865 0.2783 -1.2056 -0.7690 +62402TIP3 OH297268 5.188 6.982 14.434 -0.0642 0.5360 -0.1868 +62402TIP3 H197269 5.277 7.010 14.455 -1.1055 3.1443 1.2638 +62402TIP3 H297270 5.156 7.048 14.372 -1.5659 0.6994 0.7140 +62403TIP3 OH297271 7.773 4.444 10.568 -0.2780 -0.1262 -0.0688 +62403TIP3 H197272 7.806 4.527 10.535 -1.7491 0.5720 0.1161 +62403TIP3 H297273 7.694 4.427 10.515 0.0220 -1.4350 -0.1392 +62404TIP3 OH297274 1.083 9.289 9.594 -0.0876 -0.3158 0.7093 +62404TIP3 H197275 1.160 9.250 9.635 -0.8712 -0.7692 1.7860 +62404TIP3 H297276 1.114 9.374 9.561 1.1016 -0.9091 0.2415 +62405TIP3 OH297277 9.568 0.756 12.108 0.3605 0.0305 -0.0906 +62405TIP3 H197278 9.510 0.811 12.160 -1.8781 -1.1592 -1.2170 +62405TIP3 H297279 9.625 0.818 12.062 -1.1307 1.3494 -0.2374 +62406TIP3 OH297280 1.846 2.798 7.963 -0.0105 -0.7827 -0.0709 +62406TIP3 H197281 1.926 2.804 8.015 0.0033 -0.1870 -0.1634 +62406TIP3 H297282 1.856 2.715 7.915 0.0042 -1.3099 0.8105 +62407TIP3 OH297283 4.466 9.557 13.775 0.4358 0.1131 0.0765 +62407TIP3 H197284 4.532 9.558 13.706 -1.3557 -0.4801 -1.7727 +62407TIP3 H297285 4.446 9.465 13.788 -0.8613 0.3125 -0.3154 +62408TIP3 OH297286 5.016 5.307 14.350 0.4840 0.1945 0.0553 +62408TIP3 H197287 4.992 5.268 14.434 1.5998 0.1980 0.3894 +62408TIP3 H297288 4.996 5.400 14.360 0.7681 0.2233 0.3819 +62409TIP3 OH297289 1.158 6.742 13.286 -0.3622 -0.0212 -0.3262 +62409TIP3 H197290 1.239 6.775 13.248 -0.5552 0.3526 -0.4268 +62409TIP3 H297291 1.186 6.683 13.355 -0.0072 -0.2138 -0.6325 +62410TIP3 OH297292 5.816 8.724 13.807 -0.5104 0.6927 -0.2244 +62410TIP3 H197293 5.763 8.655 13.766 -0.7593 -1.3223 3.1443 +62410TIP3 H297294 5.907 8.699 13.786 -0.6599 1.5231 -2.0833 +62411TIP3 OH297295 6.604 10.832 9.433 0.3414 -0.1960 0.5514 +62411TIP3 H197296 6.521 10.845 9.479 0.4032 0.3692 0.5106 +62411TIP3 H297297 6.659 10.786 9.496 0.3457 0.3657 0.9654 +62412TIP3 OH297298 6.306 1.255 8.830 0.3239 -0.6540 0.1070 +62412TIP3 H197299 6.339 1.179 8.782 0.7690 0.1302 -0.8589 +62412TIP3 H297300 6.320 1.329 8.771 0.7214 0.3265 1.3799 +62413TIP3 OH297301 6.733 3.122 9.509 -0.3843 0.1440 0.1637 +62413TIP3 H197302 6.754 3.182 9.581 1.1601 0.0035 -0.1374 +62413TIP3 H297303 6.805 3.133 9.447 0.1201 -2.2105 0.2239 +62414TIP3 OH297304 2.683 6.515 15.572 0.2195 0.2805 -0.1045 +62414TIP3 H197305 2.697 6.424 15.545 0.8511 -0.1076 1.4535 +62414TIP3 H297306 2.720 6.521 15.660 -1.4772 1.5738 0.5760 +62415TIP3 OH297307 2.828 10.638 13.447 0.0765 -0.6617 0.3278 +62415TIP3 H197308 2.910 10.629 13.494 0.4622 0.0717 -0.1812 +62415TIP3 H297309 2.804 10.548 13.423 -0.0633 -1.0326 1.7720 +62416TIP3 OH297310 4.736 5.559 14.148 0.0617 0.8052 0.0438 +62416TIP3 H197311 4.789 5.635 14.171 1.0224 0.1836 -0.0680 +62416TIP3 H297312 4.796 5.501 14.101 0.3409 -1.5524 3.0068 +62417TIP3 OH297313 6.564 0.908 11.530 -0.2866 -0.3856 -0.8027 +62417TIP3 H197314 6.559 0.976 11.598 -0.5662 0.7652 -1.9378 +62417TIP3 H297315 6.490 0.851 11.547 -2.9887 2.2852 -2.5787 +62418TIP3 OH297316 3.660 0.410 13.045 -0.0213 0.0415 -0.3251 +62418TIP3 H197317 3.571 0.395 13.075 -0.5132 1.1494 -1.1973 +62418TIP3 H297318 3.653 0.417 12.950 0.5686 2.7239 -0.2441 +62419TIP3 OH297319 6.484 3.672 13.262 0.0422 -0.0712 0.5708 +62419TIP3 H197320 6.549 3.603 13.249 -0.8216 -0.6314 -1.1523 +62419TIP3 H297321 6.401 3.624 13.272 -0.5143 0.6746 -0.2596 +62420TIP3 OH297322 5.662 5.022 12.802 -0.0125 0.7628 -0.3319 +62420TIP3 H197323 5.740 5.017 12.858 0.1579 2.9166 -0.2929 +62420TIP3 H297324 5.659 4.937 12.758 1.1626 -0.1425 1.2055 +62421TIP3 OH297325 10.731 2.609 12.843 -0.2706 0.2677 -0.0370 +62421TIP3 H197326 10.714 2.641 12.931 0.2107 0.4865 -0.0212 +62421TIP3 H297327 10.650 2.565 12.817 -0.4443 0.2875 0.4738 +62422TIP3 OH297328 11.246 2.645 13.017 -0.4694 0.1783 -0.1673 +62422TIP3 H197329 11.288 2.691 12.944 1.0718 -1.4779 -0.4150 +62422TIP3 H297330 11.307 2.655 13.090 -0.9990 0.0957 0.2909 +62423TIP3 OH297331 1.449 7.570 9.240 -0.3728 0.7499 -0.2469 +62423TIP3 H197332 1.470 7.607 9.154 -1.5562 0.4633 -0.6714 +62423TIP3 H297333 1.523 7.513 9.260 0.3087 1.4546 -0.6883 +62424TIP3 OH297334 4.020 6.668 14.142 -0.3527 -0.1121 0.3037 +62424TIP3 H197335 4.037 6.595 14.202 0.9495 0.0302 0.1368 +62424TIP3 H297336 4.064 6.643 14.061 -1.4274 0.0621 -0.3565 +62425TIP3 OH297337 1.732 6.391 14.629 0.0005 -0.2134 0.5113 +62425TIP3 H197338 1.707 6.299 14.624 0.5679 -0.3040 -2.5381 +62425TIP3 H297339 1.696 6.422 14.713 -2.9914 -2.3778 0.1659 +62426TIP3 OH297340 0.910 10.126 13.780 -0.0327 0.1814 0.1956 +62426TIP3 H197341 0.823 10.118 13.742 -0.4923 1.1710 1.0011 +62426TIP3 H297342 0.913 10.058 13.848 -0.5088 0.7259 0.7669 +62427TIP3 OH297343 3.557 2.378 15.080 -0.4465 0.2234 0.0734 +62427TIP3 H197344 3.507 2.319 15.137 -0.8784 -0.2505 -0.7802 +62427TIP3 H297345 3.563 2.460 15.130 0.3294 -0.5850 1.3579 +62428TIP3 OH297346 4.470 10.278 12.384 0.1539 0.8041 -0.2723 +62428TIP3 H197347 4.551 10.320 12.413 0.4889 -0.0453 0.0551 +62428TIP3 H297348 4.428 10.342 12.328 2.0249 0.5112 -2.1010 +62429TIP3 OH297349 5.979 4.340 14.551 0.2357 0.2414 -0.1612 +62429TIP3 H197350 5.939 4.287 14.620 -1.1637 0.9559 -0.3913 +62429TIP3 H297351 5.961 4.291 14.470 1.2532 -0.2377 -0.1103 +62430TIP3 OH297352 4.405 3.873 14.673 -0.6775 0.1754 -0.0872 +62430TIP3 H197353 4.364 3.949 14.713 0.7151 0.6810 0.4574 +62430TIP3 H297354 4.484 3.908 14.631 -1.0567 -0.6656 -1.5693 +62431TIP3 OH297355 7.149 2.368 13.736 -0.0130 -0.3337 -0.1356 +62431TIP3 H197356 7.153 2.412 13.651 -0.8546 -2.0961 -1.1443 +62431TIP3 H297357 7.071 2.314 13.731 -1.2310 1.0187 2.5693 +62432TIP3 OH297358 0.927 9.921 13.524 0.4762 0.3935 0.1053 +62432TIP3 H197359 0.956 9.980 13.455 1.0340 -0.5294 -0.4543 +62432TIP3 H297360 0.863 9.973 13.574 -1.0887 0.5881 -1.9824 +62433TIP3 OH297361 2.878 1.014 14.537 0.3749 0.5271 -0.6117 +62433TIP3 H197362 2.969 1.043 14.547 0.3799 -0.1627 2.0207 +62433TIP3 H297363 2.875 0.929 14.579 -1.2337 -0.0902 -1.8694 +62434TIP3 OH297364 1.042 4.104 11.402 0.2454 0.5315 -0.5580 +62434TIP3 H197365 1.061 4.198 11.409 1.0499 0.3377 0.0940 +62434TIP3 H297366 1.128 4.064 11.388 -0.2371 -0.0061 -2.1323 +62435TIP3 OH297367 2.412 4.466 14.799 -0.0665 0.4438 -0.5787 +62435TIP3 H197368 2.360 4.502 14.871 1.1557 0.4967 0.3117 +62435TIP3 H297369 2.429 4.376 14.825 1.3221 0.7823 -0.2345 +62436TIP3 OH297370 2.006 4.332 10.131 -0.2919 -0.0574 -0.1355 +62436TIP3 H197371 1.929 4.276 10.144 -2.2036 2.7245 1.6729 +62436TIP3 H297372 2.069 4.301 10.197 -1.1327 -0.3335 0.5511 +62437TIP3 OH297373 10.043 8.607 14.746 0.0133 -0.4229 0.1434 +62437TIP3 H197374 9.984 8.650 14.809 -0.3794 -0.5639 -0.1252 +62437TIP3 H297375 10.113 8.571 14.800 1.0626 1.6369 0.2887 +62438TIP3 OH297376 7.316 10.266 11.721 0.1869 0.3829 0.5173 +62438TIP3 H197377 7.307 10.175 11.750 -1.2799 0.2970 -0.1130 +62438TIP3 H297378 7.408 10.273 11.695 0.1645 -1.1572 -0.1364 +62439TIP3 OH297379 10.749 1.780 7.886 0.2126 0.0525 -0.1881 +62439TIP3 H197380 10.666 1.737 7.903 0.1639 0.0723 -0.3722 +62439TIP3 H297381 10.754 1.787 7.790 -0.1059 1.0969 -0.1407 +62440TIP3 OH297382 1.421 7.779 11.760 -0.0014 0.2482 0.1605 +62440TIP3 H197383 1.498 7.722 11.753 -0.1850 0.1186 -0.9671 +62440TIP3 H297384 1.457 7.865 11.781 0.2870 -0.2294 1.8085 +62441TIP3 OH297385 0.114 5.853 12.694 0.7764 -0.2965 0.2521 +62441TIP3 H197386 0.040 5.825 12.641 1.5529 -1.0140 -0.4964 +62441TIP3 H297387 0.084 5.933 12.737 -0.3903 -0.5215 -0.1006 +62442TIP3 OH297388 11.270 3.812 10.547 -0.1813 -0.0257 -0.0666 +62442TIP3 H197389 11.259 3.906 10.544 0.9354 0.1534 0.5866 +62442TIP3 H297390 11.291 3.787 10.457 0.8577 0.5520 0.0005 +62443TIP3 OH297391 8.528 5.273 14.182 -0.5748 -0.1348 0.1140 +62443TIP3 H197392 8.487 5.341 14.235 -0.4542 -0.0209 0.0636 +62443TIP3 H297393 8.605 5.246 14.232 -0.9367 -0.6365 0.3994 +62444TIP3 OH297394 3.048 10.170 12.762 -0.1210 -0.3624 0.3401 +62444TIP3 H197395 3.098 10.106 12.713 0.2434 0.7662 -0.8308 +62444TIP3 H297396 3.019 10.233 12.696 1.6600 2.0556 1.6967 +62445TIP3 OH297397 9.402 5.510 12.576 -0.0514 -0.9559 -0.6427 +62445TIP3 H197398 9.384 5.604 12.575 0.5451 -0.7808 1.2143 +62445TIP3 H297399 9.497 5.505 12.566 -0.0058 -1.3115 -0.0619 +62446TIP3 OH297400 1.421 7.655 10.876 -0.3898 -0.2855 0.2142 +62446TIP3 H197401 1.343 7.666 10.822 -0.8918 2.6201 1.3357 +62446TIP3 H297402 1.424 7.560 10.894 -1.9435 -0.8982 -2.2342 +62447TIP3 OH297403 6.796 10.458 12.993 -0.0637 0.2494 -0.4338 +62447TIP3 H197404 6.763 10.522 13.057 -0.1230 -0.1055 -0.1037 +62447TIP3 H297405 6.883 10.434 13.025 0.0936 0.4089 -0.7365 +62448TIP3 OH297406 10.317 7.165 14.214 0.0811 0.0806 0.3483 +62448TIP3 H197407 10.264 7.184 14.291 0.1780 -3.0477 1.3663 +62448TIP3 H297408 10.406 7.158 14.247 0.2389 -0.5121 -0.1639 +62449TIP3 OH297409 1.549 1.273 10.527 0.1801 -0.0416 -0.3808 +62449TIP3 H197410 1.577 1.339 10.591 -2.5299 -1.8355 3.0079 +62449TIP3 H297411 1.604 1.197 10.545 -0.7520 -0.6356 0.0188 +62450TIP3 OH297412 2.750 0.896 11.221 0.2637 -0.4416 -0.4663 +62450TIP3 H197413 2.695 0.918 11.146 -0.2532 -1.2922 -0.3480 +62450TIP3 H297414 2.824 0.957 11.216 0.9224 -1.3274 -2.4159 +62451TIP3 OH297415 2.503 10.910 8.550 0.1199 0.0972 -0.0266 +62451TIP3 H197416 2.452 10.861 8.486 -1.3834 1.0672 0.3898 +62451TIP3 H297417 2.559 10.844 8.590 -1.2866 -1.1659 -0.0351 +62452TIP3 OH297418 11.476 7.827 11.202 0.2820 -0.2175 -0.6779 +62452TIP3 H197419 11.533 7.902 11.187 -0.7486 0.8596 0.5802 +62452TIP3 H297420 11.520 7.775 11.269 -0.4311 0.9337 0.7475 +62453TIP3 OH297421 10.633 5.454 12.438 -0.3117 -0.1030 0.1315 +62453TIP3 H197422 10.639 5.456 12.533 -0.8214 -0.7449 0.1886 +62453TIP3 H297423 10.540 5.441 12.420 -0.5008 1.8511 -0.5087 +62454TIP3 OH297424 9.697 11.168 12.789 -0.3817 0.3292 -0.1883 +62454TIP3 H197425 9.754 11.241 12.768 -0.3400 0.2667 -0.2976 +62454TIP3 H297426 9.756 11.098 12.818 -0.2538 -0.2430 -1.7194 +62455TIP3 OH297427 9.784 2.549 11.007 -0.2194 0.1784 0.0953 +62455TIP3 H197428 9.736 2.474 10.971 1.4586 0.1869 -2.4153 +62455TIP3 H297429 9.863 2.511 11.044 -0.3786 0.5212 0.8038 +62456TIP3 OH297430 6.482 5.688 12.166 -0.0013 -1.0184 0.2806 +62456TIP3 H197431 6.458 5.603 12.202 0.4400 -1.1886 0.1808 +62456TIP3 H297432 6.459 5.751 12.235 1.9710 -1.4482 1.4095 +62457TIP3 OH297433 5.348 9.808 11.011 0.0566 0.6595 -0.1087 +62457TIP3 H197434 5.345 9.819 11.106 0.2818 -1.2864 0.1695 +62457TIP3 H297435 5.438 9.829 10.987 0.3100 0.0490 0.2878 +62458TIP3 OH297436 2.907 9.785 8.829 -0.5742 -0.1016 0.0594 +62458TIP3 H197437 2.922 9.797 8.923 -1.4990 -1.0027 0.3319 +62458TIP3 H297438 2.907 9.874 8.794 -1.9032 0.3763 1.1856 +62459TIP3 OH297439 5.378 8.603 13.352 -0.1598 -0.0054 -0.0219 +62459TIP3 H197440 5.401 8.517 13.316 0.2617 0.2681 -0.4225 +62459TIP3 H297441 5.463 8.646 13.368 -0.3359 -0.0795 1.2189 +62460TIP3 OH297442 2.455 6.112 15.490 0.0218 0.3761 0.4961 +62460TIP3 H197443 2.393 6.184 15.502 0.0772 0.7111 -1.0885 +62460TIP3 H297444 2.437 6.078 15.402 0.9222 -0.6632 0.6832 +62461TIP3 OH297445 8.023 8.730 8.670 0.2903 -0.3507 0.0084 +62461TIP3 H197446 7.952 8.794 8.669 -0.3295 -0.9983 0.8120 +62461TIP3 H297447 8.078 8.756 8.744 1.5995 0.8632 -1.3392 +62462TIP3 OH297448 6.488 7.709 9.214 -0.2772 0.2612 -0.1360 +62462TIP3 H197449 6.517 7.736 9.302 1.3027 -0.3020 -0.4441 +62462TIP3 H297450 6.531 7.624 9.201 0.6185 0.9534 -1.9718 +62463TIP3 OH297451 0.230 4.670 11.394 0.4916 0.4624 0.4361 +62463TIP3 H197452 0.305 4.614 11.375 0.0267 -0.0192 0.0010 +62463TIP3 H297453 0.267 4.744 11.443 1.0416 -0.4777 1.4771 +62464TIP3 OH297454 1.655 7.549 13.147 -0.0245 0.0732 -0.3658 +62464TIP3 H197455 1.603 7.518 13.222 -0.7565 -0.9895 -1.2809 +62464TIP3 H297456 1.609 7.627 13.117 -1.0907 -0.8255 -1.1299 +62465TIP3 OH297457 1.348 3.652 9.893 -0.0987 0.6841 -0.3316 +62465TIP3 H197458 1.372 3.586 9.828 -0.1673 1.1904 -0.8774 +62465TIP3 H297459 1.430 3.697 9.914 -0.0239 0.3318 0.1555 +62466TIP3 OH297460 9.953 9.611 12.904 -0.3960 0.4274 0.5909 +62466TIP3 H197461 10.029 9.662 12.875 -0.6911 0.8389 0.5289 +62466TIP3 H297462 9.879 9.671 12.893 -0.7164 0.0603 0.7385 +62467TIP3 OH297463 9.774 2.672 11.289 -0.5857 -0.5700 -0.6140 +62467TIP3 H197464 9.704 2.732 11.263 -0.1292 -0.0433 -0.6274 +62467TIP3 H297465 9.803 2.633 11.207 0.1354 0.3084 -0.7862 +62468TIP3 OH297466 0.469 2.279 14.258 0.0960 0.2405 0.1500 +62468TIP3 H197467 0.484 2.292 14.164 -0.4335 -1.6728 -0.2400 +62468TIP3 H297468 0.454 2.368 14.292 0.3742 0.9852 -1.5450 +62469TIP3 OH297469 2.433 6.453 14.291 -0.9102 -0.2295 -0.2009 +62469TIP3 H197470 2.450 6.415 14.377 0.3666 -0.1765 -0.4071 +62469TIP3 H297471 2.409 6.378 14.236 -1.3734 -0.3118 0.1094 +62470TIP3 OH297472 2.112 2.310 14.732 -0.2671 0.3479 -0.0348 +62470TIP3 H197473 2.033 2.326 14.783 0.3867 0.3839 0.9971 +62470TIP3 H297474 2.183 2.345 14.785 0.4511 0.3309 -0.9499 +62471TIP3 OH297475 0.912 3.922 12.287 -0.1882 -0.1199 0.8115 +62471TIP3 H197476 0.896 3.870 12.209 -0.7701 0.8598 0.2475 +62471TIP3 H297477 0.979 3.984 12.261 -0.9051 0.6959 0.8386 +62472TIP3 OH297478 0.072 1.329 14.420 -0.4676 0.1095 0.4425 +62472TIP3 H197479 -0.006 1.300 14.373 -0.7863 0.2149 0.9022 +62472TIP3 H297480 0.069 1.283 14.504 0.7151 -0.9735 -0.0842 +62473TIP3 OH297481 5.392 2.631 15.245 -0.2885 0.5233 0.4506 +62473TIP3 H197482 5.449 2.556 15.261 -0.2658 0.4246 -0.0738 +62473TIP3 H297483 5.450 2.699 15.211 -0.7764 -0.3569 -2.4573 +62474TIP3 OH297484 2.487 5.757 12.535 -0.0656 -0.4115 -0.1227 +62474TIP3 H197485 2.428 5.769 12.608 0.2914 -0.2979 0.1493 +62474TIP3 H297486 2.531 5.673 12.552 -0.6975 -0.8749 -0.7138 +62475TIP3 OH297487 5.457 10.697 11.187 0.0382 -0.1613 -0.6788 +62475TIP3 H197488 5.362 10.709 11.185 0.1735 0.9774 -1.9093 +62475TIP3 H297489 5.471 10.611 11.148 -0.6756 -2.4040 3.4860 +62476TIP3 OH297490 10.181 9.491 11.204 -0.2033 -0.3418 -0.9034 +62476TIP3 H197491 10.104 9.511 11.257 -0.0914 -0.8693 -0.5394 +62476TIP3 H297492 10.255 9.503 11.263 0.0039 0.2101 -1.2637 +62477TIP3 OH297493 9.229 10.419 7.461 -0.6698 0.2449 0.2633 +62477TIP3 H197494 9.201 10.403 7.551 -0.5487 -0.0499 0.2477 +62477TIP3 H297495 9.240 10.514 7.457 0.4290 0.1644 0.8868 +62478TIP3 OH297496 11.265 10.745 8.427 -0.3261 -0.2687 0.9683 +62478TIP3 H197497 11.339 10.781 8.475 0.7512 -1.0856 -0.0138 +62478TIP3 H297498 11.289 10.756 8.334 -2.1562 0.8931 0.5745 +62479TIP3 OH297499 8.262 10.490 14.010 -0.2108 -0.1190 -0.3054 +62479TIP3 H197500 8.246 10.574 14.054 1.3694 0.7866 -1.3417 +62479TIP3 H297501 8.304 10.436 14.077 -0.2367 0.3056 0.0596 +62480TIP3 OH297502 10.965 3.523 11.118 -0.3604 0.0223 -0.1049 +62480TIP3 H197503 11.052 3.499 11.087 -0.4975 -1.4796 0.5834 +62480TIP3 H297504 10.960 3.617 11.104 1.1007 0.0260 -0.8144 +62481TIP3 OH297505 9.706 6.714 12.537 -0.4278 -0.1664 0.5765 +62481TIP3 H197506 9.621 6.758 12.530 0.3757 1.1873 -1.0283 +62481TIP3 H297507 9.750 6.732 12.455 0.8103 -2.2308 0.7118 +62482TIP3 OH297508 9.512 9.799 8.132 -0.0560 0.3399 0.1740 +62482TIP3 H197509 9.585 9.778 8.190 -0.4780 -1.7794 0.0301 +62482TIP3 H297510 9.543 9.776 8.044 -0.2162 1.3446 -0.1596 +62483TIP3 OH297511 11.169 9.077 11.269 0.4780 0.0536 -0.2075 +62483TIP3 H197512 11.195 9.159 11.312 -0.0929 1.0571 -1.6992 +62483TIP3 H297513 11.152 9.017 11.342 -0.7546 1.7725 1.0163 +62484TIP3 OH297514 10.100 3.440 8.354 -0.5509 -0.1105 -0.1526 +62484TIP3 H197515 10.034 3.478 8.412 0.4360 0.0721 0.9007 +62484TIP3 H297516 10.154 3.515 8.327 1.3991 -0.6554 1.9219 +62485TIP3 OH297517 6.401 2.191 8.945 -0.4614 0.0004 -0.1446 +62485TIP3 H197518 6.315 2.169 8.908 0.7649 -2.2801 -1.8938 +62485TIP3 H297519 6.383 2.210 9.037 -3.0717 1.5353 -0.8558 +62486TIP3 OH297520 10.017 4.165 9.318 0.2608 -0.4487 -0.0510 +62486TIP3 H197521 10.093 4.223 9.317 0.7595 -1.0633 0.5800 +62486TIP3 H297522 9.995 4.151 9.226 -0.3795 1.3793 -0.2003 +62487TIP3 OH297523 7.722 9.956 13.879 -0.4114 -0.7315 -0.2001 +62487TIP3 H197524 7.813 9.985 13.888 -0.5907 -0.1979 -0.0815 +62487TIP3 H297525 7.711 9.889 13.947 -0.9647 1.3085 1.8465 +62488TIP3 OH297526 2.577 5.318 10.852 0.5652 -0.2287 0.0737 +62488TIP3 H197527 2.497 5.301 10.901 -0.4587 1.2152 -0.9894 +62488TIP3 H297528 2.592 5.237 10.803 -2.6230 0.6738 -2.8055 +62489TIP3 OH297529 9.987 2.689 11.479 -0.4148 0.8172 -0.2539 +62489TIP3 H197530 9.911 2.668 11.425 -0.8621 2.1287 -0.1598 +62489TIP3 H297531 10.040 2.609 11.476 -1.5479 0.0419 -0.7093 +62490TIP3 OH297532 10.700 8.583 8.069 -0.2948 -0.5199 0.3270 +62490TIP3 H197533 10.605 8.581 8.067 -0.3544 0.9329 0.2573 +62490TIP3 H297534 10.727 8.492 8.057 -1.6136 -0.6378 -2.2888 +62491TIP3 OH297535 5.340 7.957 12.088 0.0464 0.3646 0.0961 +62491TIP3 H197536 5.316 7.869 12.117 0.7198 0.1325 -0.0299 +62491TIP3 H297537 5.381 7.944 12.002 -1.2112 0.9689 -0.6119 +62492TIP3 OH297538 11.051 2.249 8.065 0.2195 -0.5190 -0.4206 +62492TIP3 H197539 11.021 2.315 8.127 0.8087 0.7052 -1.4094 +62492TIP3 H297540 10.973 2.228 8.013 0.4829 0.9296 -1.4432 +62493TIP3 OH297541 5.521 9.671 9.638 0.1199 0.1088 0.0407 +62493TIP3 H197542 5.488 9.694 9.551 2.2053 -1.6126 -1.3000 +62493TIP3 H297543 5.613 9.650 9.624 0.7569 0.6180 2.8618 +62494TIP3 OH297544 0.741 8.212 9.500 -0.0004 -0.1392 0.1640 +62494TIP3 H197545 0.804 8.144 9.524 -0.8709 -0.5847 1.2344 +62494TIP3 H297546 0.730 8.264 9.580 -0.7691 0.1169 -0.1049 +62495TIP3 OH297547 10.677 7.167 11.026 -0.6926 0.2768 0.1375 +62495TIP3 H197548 10.670 7.072 11.019 2.2354 -0.0814 0.7063 +62495TIP3 H297549 10.688 7.184 11.120 -0.1294 1.0529 -0.0534 +62496TIP3 OH297550 10.010 0.463 10.421 -0.2854 0.2518 -0.4489 +62496TIP3 H197551 10.095 0.480 10.380 0.1818 0.3639 0.5388 +62496TIP3 H297552 10.003 0.368 10.421 0.3266 0.1874 0.3807 +62497TIP3 OH297553 3.650 2.938 11.683 -0.1757 -0.5993 -0.2492 +62497TIP3 H197554 3.651 3.029 11.653 -0.5643 -0.8124 -0.9522 +62497TIP3 H297555 3.735 2.926 11.725 -0.3177 0.2293 0.3006 +62498TIP3 OH297556 9.255 1.982 11.824 0.0868 -0.2535 -0.2172 +62498TIP3 H197557 9.342 2.013 11.850 0.0923 -0.3919 -0.0649 +62498TIP3 H297558 9.198 2.058 11.837 0.2690 -0.0139 -0.7917 +62499TIP3 OH297559 10.802 10.420 11.573 0.6229 -0.0746 0.6687 +62499TIP3 H197560 10.843 10.427 11.659 -0.1667 0.1422 1.0349 +62499TIP3 H297561 10.774 10.509 11.551 -1.3160 -0.4746 1.2847 +62500TIP3 OH297562 9.704 8.058 8.404 -0.3647 -0.0939 0.1173 +62500TIP3 H197563 9.734 7.989 8.345 1.0403 0.6113 -0.0361 +62500TIP3 H297564 9.691 8.014 8.488 0.9728 -0.4700 0.1450 +62501TIP3 OH297565 5.520 2.425 14.370 0.2136 0.2652 -0.1398 +62501TIP3 H197566 5.447 2.478 14.340 0.1122 0.2502 0.0736 +62501TIP3 H297567 5.591 2.443 14.309 -0.0464 0.0911 -0.4917 +62502TIP3 OH297568 2.920 10.417 15.261 0.0028 -1.5355 -0.4880 +62502TIP3 H197569 2.831 10.429 15.294 0.6604 -1.4366 1.3465 +62502TIP3 H297570 2.945 10.503 15.228 1.0281 -0.2524 3.2511 +62503TIP3 OH297571 5.716 8.475 11.635 0.4411 -0.1370 0.2417 +62503TIP3 H197572 5.655 8.539 11.597 1.2876 -0.3501 -1.6056 +62503TIP3 H297573 5.796 8.525 11.651 0.0120 0.0175 2.1574 +62504TIP3 OH297574 1.597 2.717 11.760 -0.2623 -0.1167 0.0990 +62504TIP3 H197575 1.598 2.644 11.698 0.5363 0.3642 -0.4756 +62504TIP3 H297576 1.513 2.709 11.805 -0.0015 -1.6399 0.3635 +62505TIP3 OH297577 4.642 7.108 8.226 -0.2384 -0.6750 -0.5591 +62505TIP3 H197578 4.589 7.134 8.302 0.1730 -1.3727 -0.0181 +62505TIP3 H297579 4.730 7.097 8.262 0.4080 0.9416 -1.5370 +62506TIP3 OH297580 1.735 9.909 11.826 -0.2989 -0.0746 0.0212 +62506TIP3 H197581 1.732 9.953 11.911 -1.7611 -0.8707 0.4116 +62506TIP3 H297582 1.748 9.980 11.763 -1.3732 0.7897 0.7325 +62507TIP3 OH297583 3.473 9.175 10.853 -0.1319 -0.3187 -0.9038 +62507TIP3 H197584 3.493 9.097 10.904 -3.1970 -0.6290 0.0342 +62507TIP3 H297585 3.392 9.153 10.807 -1.8461 2.6557 0.3739 +62508TIP3 OH297586 11.108 4.845 11.657 0.3186 -0.1061 0.1998 +62508TIP3 H197587 11.071 4.932 11.637 -1.7893 -1.2687 -1.4805 +62508TIP3 H297588 11.186 4.839 11.603 1.0972 1.1025 1.1359 +62509TIP3 OH297589 9.403 0.681 11.373 -0.2659 0.2572 -0.2605 +62509TIP3 H197590 9.459 0.666 11.297 0.6137 -0.2316 0.4613 +62509TIP3 H297591 9.413 0.601 11.425 0.6305 1.3312 1.2740 +62510TIP3 OH297592 7.330 6.969 12.791 -0.3481 -0.5331 0.0493 +62510TIP3 H197593 7.424 6.985 12.780 -0.3478 -1.8445 -2.9838 +62510TIP3 H297594 7.296 7.053 12.823 1.8821 -0.2053 1.8526 +62511TIP3 OH297595 5.154 10.900 8.750 -0.4074 0.3797 1.2697 +62511TIP3 H197596 5.064 10.874 8.729 -0.4807 1.1248 0.6059 +62511TIP3 H297597 5.146 10.950 8.831 -1.0690 3.1005 -0.3430 +62512TIP3 OH297598 1.678 8.010 10.538 -0.5773 0.0249 0.0059 +62512TIP3 H197599 1.680 7.951 10.463 -1.5979 -0.0823 0.0527 +62512TIP3 H297600 1.589 8.003 10.572 -0.9648 2.1195 -0.4296 +62513TIP3 OH297601 4.455 1.276 10.664 1.0048 0.2106 -0.4257 +62513TIP3 H197602 4.453 1.330 10.585 1.2242 -0.4150 -0.8645 +62513TIP3 H297603 4.406 1.197 10.641 -2.2217 1.5472 1.2397 +62514TIP3 OH297604 6.531 6.775 14.333 -0.0446 -0.0547 -0.1864 +62514TIP3 H197605 6.564 6.723 14.260 1.9593 2.0085 -0.8682 +62514TIP3 H297606 6.458 6.824 14.297 0.8669 0.8693 -0.8293 +62515TIP3 OH297607 3.709 3.784 11.558 -0.0942 -0.1279 -0.0746 +62515TIP3 H197608 3.781 3.727 11.583 -0.9459 0.1977 3.5900 +62515TIP3 H297609 3.630 3.732 11.574 -0.7938 1.1490 0.8164 +62516TIP3 OH297610 7.441 1.072 12.142 0.0141 0.8424 1.1392 +62516TIP3 H197611 7.515 1.093 12.085 -0.3170 1.4793 0.9314 +62516TIP3 H297612 7.481 1.042 12.224 0.4987 -0.4708 0.4513 +62517TIP3 OH297613 0.492 1.631 11.071 0.0646 0.3343 -0.0579 +62517TIP3 H197614 0.492 1.649 11.165 0.8617 -0.5751 0.1377 +62517TIP3 H297615 0.556 1.692 11.035 -0.9287 1.3461 -0.1743 +62518TIP3 OH297616 4.865 6.246 14.179 0.2351 -0.5005 0.0156 +62518TIP3 H197617 4.884 6.215 14.091 -2.2513 -0.3324 -0.6465 +62518TIP3 H297618 4.804 6.181 14.215 0.5471 -0.1121 1.3189 +62519TIP3 OH297619 11.487 9.094 13.408 0.1397 -0.1085 0.0850 +62519TIP3 H197620 11.441 9.116 13.327 0.2379 -1.4432 -0.3611 +62519TIP3 H297621 11.572 9.137 13.400 -0.3646 0.9391 0.1405 +62520TIP3 OH297622 10.127 2.441 11.417 0.1741 -0.0560 -0.1811 +62520TIP3 H197623 10.219 2.466 11.421 0.4259 -0.8388 -0.9613 +62520TIP3 H297624 10.127 2.347 11.433 -0.4108 -0.1989 -0.9695 +62521TIP3 OH297625 7.760 5.924 12.900 0.3258 0.2601 -0.1675 +62521TIP3 H197626 7.747 5.992 12.966 0.6576 -0.9816 1.2437 +62521TIP3 H297627 7.854 5.909 12.899 0.1196 -1.5421 1.0597 +62522TIP3 OH297628 5.598 3.185 13.954 0.2151 -0.1418 0.4711 +62522TIP3 H197629 5.552 3.269 13.945 1.6882 0.5659 -1.0451 +62522TIP3 H297630 5.691 3.210 13.961 0.5216 -1.5770 2.1508 +62523TIP3 OH297631 2.158 0.763 9.774 -0.3842 0.2525 -0.0816 +62523TIP3 H197632 2.138 0.711 9.852 -0.3994 0.0169 -0.2385 +62523TIP3 H297633 2.158 0.699 9.702 -1.4221 0.6188 -0.4323 +62524TIP3 OH297634 5.845 8.709 10.409 -0.2204 -0.0816 -0.6814 +62524TIP3 H197635 5.852 8.623 10.451 0.1914 -0.0793 -0.7390 +62524TIP3 H297636 5.890 8.768 10.469 -1.3052 0.2673 -0.1868 +62525TIP3 OH297637 6.750 10.953 13.285 0.1297 0.6340 -0.5767 +62525TIP3 H197638 6.827 10.901 13.308 -1.0436 -0.4689 1.0955 +62525TIP3 H297639 6.758 11.032 13.339 -0.7636 -0.3011 1.0100 +62526TIP3 OH297640 4.500 10.439 12.726 0.7763 0.9140 -0.1403 +62526TIP3 H197641 4.563 10.409 12.660 1.1514 -1.0658 1.0191 +62526TIP3 H297642 4.474 10.526 12.697 -0.6759 -0.6109 -4.0333 +62527TIP3 OH297643 9.560 7.684 13.446 -0.0237 0.3466 -0.8712 +62527TIP3 H197644 9.587 7.597 13.418 0.9663 -0.1429 1.3460 +62527TIP3 H297645 9.593 7.743 13.377 2.0475 -0.7645 -0.9110 +62528TIP3 OH297646 6.500 7.606 15.383 -0.0794 0.9491 -0.2411 +62528TIP3 H197647 6.476 7.604 15.475 -1.0582 1.0617 -0.4841 +62528TIP3 H297648 6.550 7.525 15.370 0.2659 1.0459 0.4341 +62529TIP3 OH297649 0.917 3.319 14.016 0.5317 -0.0021 -0.6496 +62529TIP3 H197650 0.872 3.375 14.079 1.5068 2.3527 -1.8892 +62529TIP3 H297651 0.959 3.252 14.069 -2.2424 -0.7765 0.7520 +62530TIP3 OH297652 1.525 6.417 10.753 -0.1504 0.3250 -0.1884 +62530TIP3 H197653 1.551 6.487 10.694 -2.9444 0.8741 -0.8960 +62530TIP3 H297654 1.525 6.338 10.699 -0.5427 0.4461 -0.3735 +62531TIP3 OH297655 10.687 11.497 11.000 0.1608 0.1122 -0.1757 +62531TIP3 H197656 10.662 11.404 11.000 2.3734 -0.5508 -0.1041 +62531TIP3 H297657 10.613 11.542 10.960 -1.6066 -1.4712 1.1325 +62532TIP3 OH297658 11.260 5.634 7.902 0.4502 0.5075 -0.4272 +62532TIP3 H197659 11.203 5.682 7.963 0.2349 0.5393 -0.6529 +62532TIP3 H297660 11.252 5.682 7.819 1.5628 1.0933 -0.2172 +62533TIP3 OH297661 7.391 8.097 12.638 0.0693 0.1741 0.0874 +62533TIP3 H197662 7.302 8.061 12.645 -1.0611 2.0865 -2.7103 +62533TIP3 H297663 7.442 8.028 12.596 -0.8143 0.0460 -0.8042 +62534TIP3 OH297664 8.117 9.395 12.989 -0.4417 0.2630 -0.3746 +62534TIP3 H197665 8.144 9.305 13.007 1.7938 0.5030 -2.0885 +62534TIP3 H297666 8.022 9.391 12.980 -0.3822 -1.9149 -0.3927 +62535TIP3 OH297667 1.587 3.401 10.544 -0.2625 0.4799 -0.2057 +62535TIP3 H197668 1.524 3.435 10.480 -0.2981 -0.0069 -0.4379 +62535TIP3 H297669 1.647 3.346 10.492 1.2047 2.0242 -0.2213 +62536TIP3 OH297670 2.018 7.298 10.146 0.6836 0.7998 -0.3101 +62536TIP3 H197671 2.024 7.390 10.170 -3.6166 0.8373 1.4581 +62536TIP3 H297672 2.029 7.251 10.229 -1.9038 0.1361 -0.2627 +62537TIP3 OH297673 6.227 1.754 12.091 0.0972 -0.0211 -0.5464 +62537TIP3 H197674 6.159 1.687 12.090 -0.2837 0.3619 -1.0891 +62537TIP3 H297675 6.251 1.763 12.183 -0.2975 -0.4527 -0.3981 +62538TIP3 OH297676 2.862 2.121 10.571 -0.4643 -0.0505 -0.4177 +62538TIP3 H197677 2.945 2.155 10.602 0.2366 -0.8829 -1.3024 +62538TIP3 H297678 2.800 2.138 10.642 0.9126 -1.3346 1.1707 +62539TIP3 OH297679 4.392 4.529 11.753 -0.2599 -0.1825 -0.2952 +62539TIP3 H197680 4.462 4.488 11.702 3.6952 0.0341 4.2759 +62539TIP3 H297681 4.416 4.622 11.757 -0.3105 -0.2112 1.8641 +62540TIP3 OH297682 0.963 1.317 14.421 0.3929 0.0168 -0.6387 +62540TIP3 H197683 1.023 1.277 14.358 -0.1229 -0.1921 -1.0051 +62540TIP3 H297684 0.948 1.249 14.487 -1.5185 -0.9285 -1.9522 +62541TIP3 OH297685 0.458 2.196 9.549 0.1349 0.6209 -0.1165 +62541TIP3 H197686 0.445 2.216 9.456 0.2413 2.6363 0.2569 +62541TIP3 H297687 0.549 2.166 9.555 -0.4550 -1.4872 -0.9182 +62542TIP3 OH297688 0.530 1.234 14.352 0.1797 -0.4584 -0.3755 +62542TIP3 H197689 0.510 1.311 14.299 0.9977 0.2603 0.3318 +62542TIP3 H297690 0.453 1.178 14.342 0.0377 -0.0527 -1.7725 +62543TIP3 OH297691 9.290 9.070 9.798 0.1461 -0.1809 0.1825 +62543TIP3 H197692 9.308 9.153 9.753 0.8465 0.8575 2.2624 +62543TIP3 H297693 9.210 9.038 9.756 -1.1311 2.4068 0.4281 +62544TIP3 OH297694 0.100 6.362 12.963 -0.1421 0.1354 -0.7312 +62544TIP3 H197695 0.145 6.304 13.024 -2.2183 -2.3320 -1.3971 +62544TIP3 H297696 0.010 6.329 12.960 -1.3894 3.2707 -1.3757 +62545TIP3 OH297697 9.222 6.778 13.303 -0.4292 -0.2542 -0.4567 +62545TIP3 H197698 9.277 6.778 13.381 -0.3774 -0.2248 -0.4926 +62545TIP3 H297699 9.242 6.860 13.259 -2.3727 0.9802 0.8215 +62546TIP3 OH297700 7.380 7.864 15.112 -0.6305 0.7138 -0.0834 +62546TIP3 H197701 7.308 7.829 15.059 -0.9833 -1.1127 1.5100 +62546TIP3 H297702 7.459 7.833 15.069 -0.9181 -0.8744 0.4606 +62547TIP3 OH297703 2.241 7.036 10.670 0.2095 -0.1961 -0.3483 +62547TIP3 H197704 2.167 7.096 10.665 -0.3647 -0.7990 0.6442 +62547TIP3 H297705 2.250 7.001 10.581 -0.3420 0.2842 -0.5974 +62548TIP3 OH297706 6.095 8.831 9.346 -0.3951 0.4103 0.0484 +62548TIP3 H197707 6.088 8.736 9.354 0.5046 0.3234 -0.0922 +62548TIP3 H297708 6.011 8.864 9.377 -0.0005 -0.3249 2.0755 +62549TIP3 OH297709 6.236 4.322 11.460 -0.1382 -0.3356 -0.3015 +62549TIP3 H197710 6.219 4.405 11.416 -0.0875 0.3365 0.8840 +62549TIP3 H297711 6.176 4.259 11.418 -3.1276 1.1651 1.3646 +62550TIP3 OH297712 0.777 2.379 11.266 0.1867 -0.4729 -0.5925 +62550TIP3 H197713 0.720 2.349 11.196 0.1163 -0.5007 -0.5241 +62550TIP3 H297714 0.718 2.423 11.328 0.5061 1.2582 -1.4747 +62551TIP3 OH297715 6.220 9.260 10.593 -0.1333 0.0117 -0.1680 +62551TIP3 H197716 6.130 9.228 10.603 0.2528 -1.0403 0.0623 +62551TIP3 H297717 6.246 9.286 10.682 0.3696 -1.3240 0.1012 +62552TIP3 OH297718 1.480 3.432 10.062 -0.3764 0.6225 0.1125 +62552TIP3 H197719 1.420 3.499 10.030 -1.0113 0.1233 0.2461 +62552TIP3 H297720 1.515 3.391 9.983 -0.1335 0.9740 0.0343 +62553TIP3 OH297721 9.597 5.748 13.506 0.3367 0.1076 0.3274 +62553TIP3 H197722 9.539 5.674 13.525 0.9172 -0.4916 -0.1948 +62553TIP3 H297723 9.631 5.775 13.591 1.5471 -1.4185 0.3667 +62554TIP3 OH297724 8.279 11.340 9.374 0.4569 0.4043 -0.4666 +62554TIP3 H197725 8.290 11.303 9.287 1.2211 1.9774 -1.0712 +62554TIP3 H297726 8.301 11.432 9.364 -1.3258 1.0488 0.9743 +62555TIP3 OH297727 10.684 6.172 11.881 0.2095 0.3617 -0.4285 +62555TIP3 H197728 10.697 6.123 11.800 -0.4687 0.2600 -0.4751 +62555TIP3 H297729 10.669 6.262 11.853 -0.5282 0.2383 -0.4486 +62556TIP3 OH297730 3.430 1.654 12.759 -0.2725 -0.8333 -0.1153 +62556TIP3 H197731 3.498 1.701 12.710 0.0595 1.0218 1.9689 +62556TIP3 H297732 3.479 1.596 12.818 -0.6177 -1.7759 -0.7365 +62557TIP3 OH297733 0.303 8.589 11.392 0.3941 0.7071 -0.3087 +62557TIP3 H197734 0.210 8.569 11.402 0.4343 1.1085 1.2310 +62557TIP3 H297735 0.346 8.539 11.461 1.2300 1.1306 -0.5016 +62558TIP3 OH297736 3.614 6.923 9.816 -0.4241 -0.3538 -0.1090 +62558TIP3 H197737 3.568 6.999 9.853 -0.3151 0.2149 -1.0954 +62558TIP3 H297738 3.557 6.849 9.835 -1.2799 0.1938 -0.4410 +62559TIP3 OH297739 2.157 8.459 10.250 0.2686 -0.9417 0.0876 +62559TIP3 H197740 2.131 8.523 10.184 -0.0024 0.8960 1.8569 +62559TIP3 H297741 2.218 8.506 10.306 -2.4329 -1.0305 3.4170 +62560TIP3 OH297742 0.170 1.012 10.501 -0.1003 0.2340 -0.1089 +62560TIP3 H197743 0.126 0.928 10.490 1.4967 -0.3634 -2.4468 +62560TIP3 H297744 0.135 1.046 10.584 -3.3368 -1.1318 -0.7642 +62561TIP3 OH297745 8.803 2.544 10.402 0.5317 0.0281 0.1851 +62561TIP3 H197746 8.839 2.486 10.469 2.5522 2.1147 1.0617 +62561TIP3 H297747 8.839 2.513 10.319 0.5215 -0.7250 0.4635 +62562TIP3 OH297748 9.660 4.158 9.169 -0.1688 0.0049 -0.0345 +62562TIP3 H197749 9.706 4.221 9.224 -0.3612 0.8409 -0.8121 +62562TIP3 H297750 9.660 4.197 9.081 1.6931 -2.0920 -1.0599 +62563TIP3 OH297751 7.148 5.678 10.303 -0.3558 -1.2933 -0.1613 +62563TIP3 H197752 7.079 5.743 10.292 0.9556 0.2852 0.5265 +62563TIP3 H297753 7.220 5.726 10.344 1.1580 -2.8808 -0.8337 +62564TIP3 OH297754 3.166 11.376 14.696 0.1742 -0.5394 -0.4515 +62564TIP3 H197755 3.171 11.334 14.782 -0.4561 0.1484 -0.0721 +62564TIP3 H297756 3.089 11.336 14.654 0.2666 -0.6097 -0.5556 +62565TIP3 OH297757 5.896 1.294 14.364 -0.3658 -0.1225 -0.2803 +62565TIP3 H197758 5.921 1.257 14.279 -0.8803 0.0373 -0.5012 +62565TIP3 H297759 5.962 1.361 14.382 0.2586 -0.7592 -0.1341 +62566TIP3 OH297760 10.766 8.467 9.208 -0.5554 -0.0444 -0.5367 +62566TIP3 H197761 10.773 8.519 9.289 -1.2951 0.2820 -0.6751 +62566TIP3 H297762 10.855 8.466 9.173 -0.3758 0.4717 -0.1161 +62567TIP3 OH297763 5.413 7.015 15.882 -0.2146 -0.5555 -0.8306 +62567TIP3 H197764 5.413 6.921 15.869 -1.1320 -0.7437 0.3790 +62567TIP3 H297765 5.499 7.034 15.920 -0.6928 -1.2008 0.6595 +62568TIP3 OH297766 6.503 7.034 10.673 0.2894 0.0769 0.0596 +62568TIP3 H197767 6.493 6.942 10.695 1.8113 -0.8354 -2.5898 +62568TIP3 H297768 6.588 7.059 10.711 1.2063 -0.4795 -1.5150 +62569TIP3 OH297769 10.667 3.481 8.562 -0.1172 -0.0227 -0.6452 +62569TIP3 H197770 10.707 3.449 8.481 -1.3816 0.2216 -1.3905 +62569TIP3 H297771 10.574 3.488 8.541 -0.8958 -2.2457 1.5295 +62570TIP3 OH297772 7.215 3.233 14.418 0.2668 -0.5690 0.3322 +62570TIP3 H197773 7.256 3.315 14.444 -0.1562 0.1372 -1.1621 +62570TIP3 H297774 7.266 3.202 14.344 0.0881 -1.3926 0.5396 +62571TIP3 OH297775 1.958 4.419 8.133 0.6097 0.7757 0.2167 +62571TIP3 H197776 1.976 4.386 8.045 0.7997 0.6565 0.3000 +62571TIP3 H297777 1.926 4.508 8.119 2.2143 1.3735 0.1097 +62572TIP3 OH297778 4.588 5.919 9.357 -0.6728 0.5701 0.0148 +62572TIP3 H197779 4.665 5.886 9.403 -0.4828 0.5374 -0.3183 +62572TIP3 H297780 4.624 5.981 9.293 -1.0889 2.1958 1.2852 +62573TIP3 OH297781 4.695 5.348 15.628 0.4975 -0.5120 -0.0219 +62573TIP3 H197782 4.658 5.267 15.663 -4.0185 0.6678 -1.4322 +62573TIP3 H297783 4.681 5.413 15.697 1.9180 -0.3715 0.1723 +62574TIP3 OH297784 11.067 0.855 8.242 -0.0079 0.1592 -0.2004 +62574TIP3 H197785 11.114 0.773 8.255 -0.3013 -0.0757 -0.5914 +62574TIP3 H297786 11.025 0.845 8.156 -1.8821 -0.1939 0.6884 +62575TIP3 OH297787 4.292 8.935 9.865 -0.0518 -0.1437 -0.2884 +62575TIP3 H197788 4.309 9.001 9.931 2.4574 -1.9415 1.0313 +62575TIP3 H297789 4.330 8.970 9.784 -2.0073 1.5080 -0.5735 +62576TIP3 OH297790 9.236 4.817 11.834 0.5044 -0.2250 0.3502 +62576TIP3 H197791 9.203 4.788 11.749 2.4753 1.0625 -0.9349 +62576TIP3 H297792 9.315 4.766 11.848 -0.2190 -1.0074 1.8630 +62577TIP3 OH297793 4.771 9.142 12.556 -0.0470 -0.6384 -0.6225 +62577TIP3 H197794 4.832 9.171 12.489 0.2669 0.0241 -0.0659 +62577TIP3 H297795 4.731 9.063 12.520 -0.5710 0.2128 -1.9873 +62578TIP3 OH297796 6.344 3.791 12.909 -0.1090 0.4254 0.3346 +62578TIP3 H197797 6.303 3.727 12.850 0.4083 0.6249 -0.2527 +62578TIP3 H297798 6.280 3.861 12.917 0.1824 0.8547 -0.7795 +62579TIP3 OH297799 7.267 10.069 14.183 1.0882 0.2778 -0.1562 +62579TIP3 H197800 7.248 10.157 14.214 0.2082 -0.1133 0.4444 +62579TIP3 H297801 7.310 10.025 14.256 0.6440 -0.0900 -0.1101 +62580TIP3 OH297802 8.761 4.526 14.435 0.5170 -0.5621 -0.1462 +62580TIP3 H197803 8.821 4.540 14.508 -0.3764 -0.2446 0.5476 +62580TIP3 H297804 8.815 4.538 14.357 1.5311 -1.1143 0.4522 +62581TIP3 OH297805 4.213 4.455 15.084 0.7487 0.3878 0.4181 +62581TIP3 H197806 4.255 4.369 15.086 -1.0348 -0.5112 0.6279 +62581TIP3 H297807 4.213 4.478 14.991 -0.7382 -0.8883 0.0574 +62582TIP3 OH297808 9.208 2.603 12.148 -0.1633 -0.2645 0.4652 +62582TIP3 H197809 9.219 2.536 12.214 0.4431 -0.1240 0.5102 +62582TIP3 H297810 9.296 2.621 12.116 -0.4168 -0.1518 -0.2031 +62583TIP3 OH297811 4.715 11.372 13.205 -0.2387 -0.1589 -0.2762 +62583TIP3 H197812 4.764 11.450 13.229 0.0346 -1.0283 2.3586 +62583TIP3 H297813 4.633 11.380 13.253 -1.1922 -0.4354 -1.8005 +62584TIP3 OH297814 3.584 8.235 9.057 0.2722 0.2830 0.4335 +62584TIP3 H197815 3.490 8.234 9.075 0.3690 0.0361 0.9334 +62584TIP3 H297816 3.590 8.214 8.964 -0.0756 -1.6739 0.8194 +62585TIP3 OH297817 4.886 5.123 14.189 -0.1443 -0.5931 -0.0263 +62585TIP3 H197818 4.947 5.170 14.245 -0.4142 0.7591 -0.8168 +62585TIP3 H297819 4.800 5.141 14.228 -0.1300 -1.7839 0.5915 +62586TIP3 OH297820 3.715 5.743 12.478 -0.0426 0.4039 -0.0986 +62586TIP3 H197821 3.689 5.770 12.566 0.5142 0.3634 0.0800 +62586TIP3 H297822 3.796 5.790 12.461 0.0730 0.0880 -0.4268 +62587TIP3 OH297823 7.081 8.006 12.766 -0.1652 -0.0945 -0.0963 +62587TIP3 H197824 7.094 7.999 12.672 0.9238 -1.3004 0.1070 +62587TIP3 H297825 7.002 7.954 12.784 0.1525 -0.6385 -0.2475 +62588TIP3 OH297826 10.939 8.059 8.729 0.1730 -0.2353 -0.3351 +62588TIP3 H197827 10.976 8.102 8.652 -1.8927 0.0140 -1.2663 +62588TIP3 H297828 10.974 8.108 8.803 0.6969 0.7543 -1.2140 +62589TIP3 OH297829 5.423 1.056 9.372 -0.0579 0.7283 -0.3625 +62589TIP3 H197830 5.509 1.040 9.410 -0.2659 0.3243 -0.0465 +62589TIP3 H297831 5.379 1.114 9.435 -1.1626 -1.5823 1.1508 +62590TIP3 OH297832 9.909 10.119 10.362 0.1025 0.0856 -0.1888 +62590TIP3 H197833 9.815 10.128 10.378 -0.3020 -2.8835 -0.3973 +62590TIP3 H297834 9.926 10.176 10.286 -1.4847 0.7301 -0.0971 +62591TIP3 OH297835 11.016 3.760 13.313 0.2268 0.1883 0.2057 +62591TIP3 H197836 11.091 3.751 13.253 1.6969 -0.0404 1.9670 +62591TIP3 H297837 10.990 3.851 13.305 0.8046 0.3171 -0.3101 +62592TIP3 OH297838 5.960 4.437 13.304 -0.2671 0.1247 -0.3921 +62592TIP3 H197839 6.028 4.371 13.298 -1.0261 -0.7072 -0.1018 +62592TIP3 H297840 5.941 4.460 13.213 -0.6493 -0.7713 -0.5592 +62593TIP3 OH297841 3.778 4.298 10.886 -1.0137 0.6977 -0.0596 +62593TIP3 H197842 3.821 4.331 10.807 2.6528 -2.5276 0.3038 +62593TIP3 H297843 3.773 4.203 10.872 -1.3881 0.1632 3.0868 +62594TIP3 OH297844 9.720 3.617 7.661 0.3655 -0.0627 -0.1584 +62594TIP3 H197845 9.696 3.679 7.729 1.2086 -0.1389 0.2163 +62594TIP3 H297846 9.765 3.546 7.707 -1.2031 -1.3238 -0.4781 +62595TIP3 OH297847 7.074 2.426 12.969 -0.0661 -0.0551 -0.1529 +62595TIP3 H197848 7.140 2.358 12.955 -0.2800 -0.2743 -0.1002 +62595TIP3 H297849 7.024 2.396 13.045 -0.7318 -0.2893 -0.6707 +62596TIP3 OH297850 3.787 7.893 8.240 -0.0078 0.1081 0.7096 +62596TIP3 H197851 3.734 7.899 8.320 -0.2168 -0.0232 0.5799 +62596TIP3 H297852 3.877 7.891 8.272 -0.0658 0.6170 0.9186 +62597TIP3 OH297853 8.083 7.751 14.783 -0.3057 0.1764 0.0124 +62597TIP3 H197854 7.990 7.726 14.781 0.1445 -1.6626 -0.4437 +62597TIP3 H297855 8.097 7.785 14.871 -0.8890 -1.9405 0.9934 +62598TIP3 OH297856 0.487 3.777 13.017 -0.4061 -0.5049 0.0647 +62598TIP3 H197857 0.404 3.730 13.031 -1.7468 1.1976 -1.5825 +62598TIP3 H297858 0.525 3.784 13.104 -2.3907 -0.7243 1.0194 +62599TIP3 OH297859 2.171 7.237 8.126 0.1188 -0.3864 0.0366 +62599TIP3 H197860 2.182 7.300 8.055 -3.5672 0.6055 0.1599 +62599TIP3 H297861 2.157 7.154 8.082 0.7574 -0.3544 -0.2494 +62600TIP3 OH297862 2.792 3.164 13.023 -0.1149 0.6420 0.5091 +62600TIP3 H197863 2.764 3.174 12.932 -0.2692 -0.2909 0.4388 +62600TIP3 H297864 2.742 3.230 13.071 1.2004 2.2995 -0.2931 +62601TIP3 OH297865 6.158 1.463 13.613 -0.2137 1.0462 0.7427 +62601TIP3 H197866 6.188 1.425 13.695 -1.7623 1.1817 1.3936 +62601TIP3 H297867 6.154 1.557 13.630 0.5570 1.1974 0.1381 +62602TIP3 OH297868 8.019 1.010 12.511 -0.3372 -0.4824 0.1385 +62602TIP3 H197869 7.979 0.980 12.593 -0.9981 -0.0648 -0.0289 +62602TIP3 H297870 8.047 1.100 12.530 1.0544 -0.9435 0.4316 +62603TIP3 OH297871 8.721 3.658 10.455 -0.5191 0.8236 0.2318 +62603TIP3 H197872 8.740 3.588 10.516 0.6667 0.7860 -0.1608 +62603TIP3 H297873 8.654 3.622 10.397 0.9022 -0.4404 -0.6985 +62604TIP3 OH297874 1.359 5.542 12.642 0.2735 0.1514 -0.0754 +62604TIP3 H197875 1.416 5.588 12.703 -1.4190 0.4947 1.3141 +62604TIP3 H297876 1.357 5.452 12.675 0.1958 0.0831 -0.2671 +62605TIP3 OH297877 4.847 3.335 10.191 0.1099 -0.1293 -0.2871 +62605TIP3 H197878 4.778 3.387 10.232 -0.9566 -2.8066 1.6386 +62605TIP3 H297879 4.830 3.343 10.097 -1.6266 0.8621 0.0613 +62606TIP3 OH297880 5.017 11.295 13.370 -0.0619 -0.4354 0.5204 +62606TIP3 H197881 5.051 11.303 13.459 1.1049 -0.3229 0.0833 +62606TIP3 H297882 5.023 11.201 13.351 2.3694 -0.1697 -0.4079 +62607TIP3 OH297883 5.789 3.098 8.324 -0.0854 -0.0692 -1.2130 +62607TIP3 H197884 5.762 3.103 8.416 -0.5836 0.3037 -1.3695 +62607TIP3 H297885 5.884 3.109 8.325 -0.1967 0.9622 -0.8138 +62608TIP3 OH297886 2.890 5.122 10.914 -1.3521 -0.2693 -0.3058 +62608TIP3 H197887 2.905 5.038 10.956 -1.8327 -0.6205 -0.8257 +62608TIP3 H297888 2.824 5.165 10.968 1.2756 1.2644 1.9691 +62609TIP3 OH297889 6.267 7.709 14.020 -0.2605 0.1305 0.1988 +62609TIP3 H197890 6.348 7.708 14.071 -1.1448 0.6504 1.6714 +62609TIP3 H297891 6.241 7.617 14.015 0.3147 -0.0207 -0.1308 +62610TIP3 OH297892 9.793 9.892 10.975 -0.0752 -0.5811 -0.2142 +62610TIP3 H197893 9.808 9.804 11.010 1.2366 -0.4108 -0.3025 +62610TIP3 H297894 9.746 9.877 10.893 -0.4941 -1.1515 0.1210 +62611TIP3 OH297895 10.591 7.735 10.852 0.0692 0.3457 0.1500 +62611TIP3 H197896 10.555 7.811 10.806 -0.3639 0.1274 0.1181 +62611TIP3 H297897 10.551 7.659 10.808 1.1164 0.0581 -0.3552 +62612TIP3 OH297898 5.249 2.518 13.022 0.0074 0.1791 -0.4134 +62612TIP3 H197899 5.280 2.588 13.079 -0.3837 0.5467 -0.6428 +62612TIP3 H297900 5.155 2.511 13.042 -0.4246 1.1650 -1.8577 +62613TIP3 OH297901 2.018 11.307 11.161 -0.5816 0.8980 -0.5739 +62613TIP3 H197902 2.005 11.222 11.202 1.5063 1.2031 0.8489 +62613TIP3 H297903 2.098 11.297 11.109 -0.6787 1.8065 -0.9265 +62614TIP3 OH297904 8.851 1.390 9.739 -0.1088 -0.1267 -0.0182 +62614TIP3 H197905 8.897 1.474 9.733 0.8988 -0.7704 -2.6952 +62614TIP3 H297906 8.788 1.392 9.667 -2.0608 -0.6157 1.5780 +62615TIP3 OH297907 11.505 2.033 10.496 -0.1391 -0.2887 0.2296 +62615TIP3 H197908 11.415 2.015 10.521 -0.2554 -1.1357 -0.7564 +62615TIP3 H297909 11.509 2.129 10.488 -1.4446 -0.3397 -1.4538 +62616TIP3 OH297910 8.800 0.637 9.473 -0.5020 0.1529 0.0367 +62616TIP3 H197911 8.844 0.567 9.521 1.4036 1.0059 -0.3622 +62616TIP3 H297912 8.833 0.718 9.513 -2.2919 0.8581 0.1778 +62617TIP3 OH297913 8.835 0.985 13.837 0.0650 -0.5689 0.1652 +62617TIP3 H197914 8.810 0.952 13.750 -0.6757 -0.2485 0.2432 +62617TIP3 H297915 8.900 0.922 13.869 1.6964 0.2713 -1.3453 +62618TIP3 OH297916 4.894 6.151 9.981 -0.7007 0.5810 0.2202 +62618TIP3 H197917 4.937 6.070 9.952 -1.1342 -0.1367 1.5254 +62618TIP3 H297918 4.806 6.124 10.008 -0.9030 1.5105 0.5351 +62619TIP3 OH297919 0.327 8.410 12.764 -0.1031 0.3167 0.7288 +62619TIP3 H197920 0.321 8.373 12.852 1.4805 0.7267 1.0354 +62619TIP3 H297921 0.330 8.334 12.707 -1.0552 0.0451 1.0076 +62620TIP3 OH297922 5.130 10.696 9.172 -0.3436 -0.2947 0.1815 +62620TIP3 H197923 5.134 10.614 9.221 -1.3317 -0.2983 0.2642 +62620TIP3 H297924 5.037 10.715 9.164 -0.2131 -0.1526 -1.4572 +62621TIP3 OH297925 1.998 5.901 14.639 0.3364 0.1318 -0.1369 +62621TIP3 H197926 2.044 5.966 14.587 -0.8588 1.5074 0.4618 +62621TIP3 H297927 1.950 5.952 14.704 -2.3935 -1.1683 -0.9906 +62622TIP3 OH297928 9.246 10.743 10.714 0.3786 0.3207 0.4097 +62622TIP3 H197929 9.323 10.696 10.744 0.9208 0.6718 -0.4065 +62622TIP3 H297930 9.175 10.679 10.720 0.6215 0.1342 1.6048 +62623TIP3 OH297931 1.605 3.973 13.204 -0.1236 -0.3019 -0.2102 +62623TIP3 H197932 1.616 3.890 13.159 0.0773 -0.0029 -0.7238 +62623TIP3 H297933 1.684 4.023 13.182 0.2646 -0.3625 0.9435 +62624TIP3 OH297934 2.763 2.892 9.904 0.1853 0.0816 0.4298 +62624TIP3 H197935 2.770 2.823 9.837 -1.0413 -1.7385 2.0622 +62624TIP3 H297936 2.689 2.864 9.958 -0.4481 2.7946 1.1045 +62625TIP3 OH297937 6.557 6.625 14.103 -0.1888 0.5197 -0.0163 +62625TIP3 H197938 6.549 6.530 14.107 -1.0749 0.6099 0.6595 +62625TIP3 H297939 6.467 6.657 14.102 0.0121 1.2904 -2.4847 +62626TIP3 OH297940 10.148 1.900 11.850 0.0302 0.4640 0.0401 +62626TIP3 H197941 10.218 1.966 11.856 -0.1912 0.7432 -0.3693 +62626TIP3 H297942 10.158 1.863 11.762 0.8197 -0.8119 0.6440 +62627TIP3 OH297943 10.540 4.583 8.565 0.3713 -0.2199 0.2334 +62627TIP3 H197944 10.543 4.487 8.565 0.1453 -0.2357 1.4545 +62627TIP3 H297945 10.469 4.605 8.625 0.6469 0.7213 0.2323 +62628TIP3 OH297946 7.023 4.220 14.311 -0.1654 -0.1057 -0.6949 +62628TIP3 H197947 7.072 4.302 14.312 -1.1560 0.4968 0.8533 +62628TIP3 H297948 7.037 4.185 14.222 -0.1513 1.9791 -1.5682 +62629TIP3 OH297949 9.551 6.115 12.196 -0.0507 -0.9986 -0.0366 +62629TIP3 H197950 9.635 6.156 12.174 0.7814 -2.2466 0.6813 +62629TIP3 H297951 9.574 6.049 12.262 -1.5286 -1.7287 -0.2323 +62630TIP3 OH297952 9.875 8.406 8.935 0.0567 0.6021 -0.1227 +62630TIP3 H197953 9.915 8.438 8.854 0.9197 0.7202 0.3374 +62630TIP3 H297954 9.899 8.313 8.938 -1.0963 0.2743 -0.6574 +62631TIP3 OH297955 5.035 7.791 14.757 0.4332 -0.4367 0.0985 +62631TIP3 H197956 5.130 7.779 14.763 0.4486 0.2366 1.4784 +62631TIP3 H297957 4.999 7.703 14.762 0.9892 -0.7806 -1.2421 +62632TIP3 OH297958 0.592 8.902 9.272 0.3463 -0.2571 0.3647 +62632TIP3 H197959 0.679 8.864 9.263 0.8353 0.6817 1.0318 +62632TIP3 H297960 0.587 8.969 9.204 -0.6205 -1.6272 -0.9954 +62633TIP3 OH297961 1.786 6.935 7.895 -0.2638 0.5078 -0.2252 +62633TIP3 H197962 1.872 6.897 7.877 -0.5495 0.6839 -2.1495 +62633TIP3 H297963 1.796 6.977 7.980 1.6829 0.8651 -0.5765 +62634TIP3 OH297964 3.696 10.104 9.876 -0.0874 0.2523 -1.0076 +62634TIP3 H197965 3.605 10.086 9.852 -0.1534 0.3619 -0.8440 +62634TIP3 H297966 3.691 10.177 9.937 0.0797 -0.0041 -0.6810 +62635TIP3 OH297967 2.915 3.925 11.508 0.1088 -0.1410 -0.7742 +62635TIP3 H197968 2.933 3.888 11.594 0.7703 0.2991 -0.7142 +62635TIP3 H297969 2.933 4.019 11.518 -2.6144 0.4466 -0.6194 +62636TIP3 OH297970 0.266 8.342 12.458 0.5382 0.1076 0.6204 +62636TIP3 H197971 0.198 8.408 12.446 -1.2925 -1.6572 0.5359 +62636TIP3 H297972 0.299 8.325 12.370 -0.6425 -0.6713 0.2954 +62637TIP3 OH297973 8.170 4.376 15.253 0.2589 -0.4442 0.6242 +62637TIP3 H197974 8.162 4.320 15.175 0.1526 0.1840 0.1789 +62637TIP3 H297975 8.207 4.458 15.220 -0.0932 -0.0552 1.1822 +62638TIP3 OH297976 1.566 0.113 14.129 0.4707 0.2898 -0.2448 +62638TIP3 H197977 1.482 0.093 14.088 1.3454 -0.0311 -2.0009 +62638TIP3 H297978 1.553 0.196 14.174 -0.9375 -0.0666 0.0390 +62639TIP3 OH297979 0.565 9.626 12.167 0.1846 0.0780 -0.6319 +62639TIP3 H197980 0.630 9.625 12.238 1.1331 -0.6396 -1.4832 +62639TIP3 H297981 0.615 9.647 12.088 -0.8473 0.8102 -1.1115 +62640TIP3 OH297982 0.420 2.876 13.811 0.1388 0.3790 0.2710 +62640TIP3 H197983 0.475 2.947 13.776 -1.6502 1.7765 0.1705 +62640TIP3 H297984 0.412 2.815 13.739 -0.5060 1.4347 -0.5834 +62641TIP3 OH297985 8.560 2.577 14.497 -0.1353 0.4974 0.1809 +62641TIP3 H197986 8.528 2.630 14.424 1.5454 -0.2115 -1.1382 +62641TIP3 H297987 8.490 2.581 14.562 -2.1875 0.2689 -1.8849 +62642TIP3 OH297988 0.549 11.076 13.308 -0.1517 -0.0284 -0.0262 +62642TIP3 H197989 0.468 11.026 13.310 -0.5372 0.4916 3.6579 +62642TIP3 H297990 0.585 11.068 13.397 1.6240 3.2358 -0.2753 +62643TIP3 OH297991 7.423 6.359 13.737 -0.0295 -0.0201 -0.5042 +62643TIP3 H197992 7.503 6.379 13.786 -0.0784 -0.4697 -0.2387 +62643TIP3 H297993 7.387 6.281 13.780 0.4498 -1.0279 -1.8688 +62644TIP3 OH297994 5.219 6.556 12.679 -0.2202 -0.1399 -0.0260 +62644TIP3 H197995 5.137 6.513 12.658 -0.4866 0.6610 -0.6707 +62644TIP3 H297996 5.284 6.515 12.622 -0.5494 0.5745 -0.9331 +62645TIP3 OH297997 1.787 10.268 11.297 -0.2076 -0.6725 -0.2344 +62645TIP3 H197998 1.861 10.213 11.269 0.4009 -0.0028 0.0326 +62645TIP3 H297999 1.761 10.231 11.382 0.1799 -0.5712 -0.0688 +62646TIP3 OH298000 10.823 1.083 13.472 0.1677 -0.1562 -0.2277 +62646TIP3 H198001 10.745 1.129 13.440 0.5811 1.0255 0.3941 +62646TIP3 H298002 10.794 0.992 13.484 -1.1937 0.3133 0.2585 +62647TIP3 OH298003 2.528 1.380 11.559 -0.1598 0.1138 -0.2384 +62647TIP3 H198004 2.503 1.430 11.637 -2.3531 -0.4533 -0.4993 +62647TIP3 H298005 2.591 1.316 11.591 -1.5217 -0.5576 1.2712 +62648TIP3 OH298006 5.349 5.187 14.515 -0.2762 -0.4141 -0.6075 +62648TIP3 H198007 5.392 5.103 14.530 0.2833 -0.6963 -3.2661 +62648TIP3 H298008 5.284 5.170 14.447 -1.3060 1.0060 -0.0503 +62649TIP3 OH298009 2.406 4.872 10.534 -0.0065 0.2208 -0.2146 +62649TIP3 H198010 2.319 4.840 10.513 -0.2819 0.8980 -0.1349 +62649TIP3 H298011 2.434 4.919 10.456 0.0319 0.5324 -0.0162 +62650TIP3 OH298012 6.734 7.380 12.292 -0.1456 -0.1949 -0.1210 +62650TIP3 H198013 6.730 7.442 12.219 -1.1949 0.6265 0.5921 +62650TIP3 H298014 6.806 7.410 12.346 -0.2600 0.0467 -0.1003 +62651TIP3 OH298015 1.279 9.900 13.849 0.2464 -0.6485 0.4977 +62651TIP3 H198016 1.258 9.967 13.914 -0.2211 -0.6518 0.3535 +62651TIP3 H298017 1.373 9.887 13.858 0.3518 0.0629 0.4921 +62652TIP3 OH298018 11.161 10.303 11.385 -0.6183 -0.2419 -0.4333 +62652TIP3 H198019 11.179 10.392 11.415 -0.0987 -0.6791 0.6236 +62652TIP3 H298020 11.240 10.254 11.408 -0.8937 -0.9667 -1.0234 +62653TIP3 OH298021 4.334 5.767 9.759 0.1256 0.1703 -0.2430 +62653TIP3 H198022 4.319 5.695 9.698 0.9734 0.2653 -0.5835 +62653TIP3 H298023 4.429 5.767 9.774 0.2579 1.6564 -0.8366 +62654TIP3 OH298024 3.771 7.725 14.326 0.5848 -0.2928 0.3220 +62654TIP3 H198025 3.786 7.632 14.345 2.2096 -0.3974 -1.2946 +62654TIP3 H298026 3.836 7.771 14.380 -0.2310 -0.0623 1.1355 +62655TIP3 OH298027 1.104 9.801 7.764 -0.1679 -0.0624 0.1983 +62655TIP3 H198028 1.183 9.814 7.712 0.9667 0.0557 1.8614 +62655TIP3 H298029 1.033 9.801 7.700 1.1131 0.3398 -1.2983 +62656TIP3 OH298030 4.162 11.576 12.751 0.7938 -0.3548 -0.1765 +62656TIP3 H198031 4.176 11.568 12.657 0.6622 -0.6515 -0.1731 +62656TIP3 H298032 4.133 11.488 12.779 2.7526 -0.8452 0.4718 +62657TIP3 OH298033 2.850 0.975 12.717 -0.0087 -0.1251 -0.0876 +62657TIP3 H198034 2.864 1.028 12.639 1.1785 -1.0078 -0.5108 +62657TIP3 H298035 2.762 0.939 12.706 0.3341 -0.6469 -1.2893 +62658TIP3 OH298036 4.689 7.157 15.713 0.4495 0.4650 0.1121 +62658TIP3 H198037 4.621 7.100 15.677 0.9565 -0.4658 0.5719 +62658TIP3 H298038 4.649 7.195 15.791 0.2394 0.4137 0.0312 +62659TIP3 OH298039 3.232 5.788 12.876 0.2478 0.1128 0.2712 +62659TIP3 H198040 3.258 5.824 12.791 0.3075 1.0415 0.6844 +62659TIP3 H298041 3.256 5.855 12.940 -4.8954 2.0935 0.5673 +62660TIP3 OH298042 1.809 0.499 9.332 -0.0491 -0.6997 -0.3027 +62660TIP3 H198043 1.795 0.444 9.408 -0.7652 0.0936 0.1566 +62660TIP3 H298044 1.903 0.497 9.318 -0.1450 -2.9155 -0.9853 +62661TIP3 OH298045 3.314 4.615 13.131 -0.7582 0.5926 0.2405 +62661TIP3 H198046 3.343 4.552 13.066 -2.3194 1.2049 -1.1150 +62661TIP3 H298047 3.247 4.667 13.086 -3.1686 -0.0416 2.7998 +62662TIP3 OH298048 4.956 9.433 13.260 -0.2592 -0.0127 -0.3609 +62662TIP3 H198049 4.928 9.354 13.306 2.1502 -0.7355 0.0390 +62662TIP3 H298050 5.010 9.480 13.324 0.6715 0.4881 -1.4701 +62663TIP3 OH298051 3.170 7.953 13.995 0.0908 -0.1946 -0.0284 +62663TIP3 H198052 3.124 8.008 13.932 0.2880 -0.7943 -0.7066 +62663TIP3 H298053 3.182 7.869 13.951 0.9727 -0.3668 0.4909 +62664TIP3 OH298054 10.424 10.943 13.250 -0.2123 0.0463 0.5337 +62664TIP3 H198055 10.333 10.943 13.279 -0.6156 -2.8833 -0.4347 +62664TIP3 H298056 10.442 11.035 13.229 -2.3363 0.9885 2.4345 +62665TIP3 OH298057 2.467 7.188 12.900 0.9772 0.7258 -0.7693 +62665TIP3 H198058 2.416 7.263 12.870 -0.0445 0.1863 -0.4285 +62665TIP3 H298059 2.410 7.113 12.885 1.0322 0.2699 1.0746 +62666TIP3 OH298060 7.340 4.122 14.573 0.4695 0.6145 -0.1845 +62666TIP3 H198061 7.265 4.080 14.530 0.7334 0.5026 -0.5353 +62666TIP3 H298062 7.379 4.053 14.626 -0.9012 1.1698 1.6841 +62667TIP3 OH298063 5.087 6.521 12.941 -0.2741 -0.0061 -0.3597 +62667TIP3 H198064 5.136 6.488 13.016 1.7504 0.5187 -1.3958 +62667TIP3 H298065 5.074 6.444 12.886 -0.4756 -0.1041 -0.1808 +62668TIP3 OH298066 8.410 2.607 9.017 -0.2503 -0.3539 0.1966 +62668TIP3 H198067 8.361 2.525 9.010 -1.5917 0.4999 -1.0520 +62668TIP3 H298068 8.398 2.648 8.931 1.7573 0.4175 0.2394 +62669TIP3 OH298069 4.998 6.375 13.649 0.2282 -0.4376 -0.0397 +62669TIP3 H198070 5.007 6.281 13.667 2.4299 -0.2663 -0.0011 +62669TIP3 H298071 4.942 6.379 13.572 0.3171 -1.8097 -0.2147 +62670TIP3 OH298072 4.492 3.368 14.886 0.3564 0.2244 -0.2019 +62670TIP3 H198073 4.513 3.294 14.942 -3.4230 0.3052 1.5618 +62670TIP3 H298074 4.538 3.442 14.926 0.8732 -0.4171 0.4193 +62671TIP3 OH298075 6.132 8.678 9.693 -0.1084 -0.2802 -0.4745 +62671TIP3 H198076 6.052 8.720 9.662 0.8815 0.8690 -1.6120 +62671TIP3 H298077 6.168 8.635 9.615 0.3079 -0.9393 0.0641 +62672TIP3 OH298078 10.078 0.560 12.429 -0.7626 0.2539 0.1934 +62672TIP3 H198079 10.016 0.633 12.433 1.1184 1.9891 -0.7028 +62672TIP3 H298080 10.162 0.598 12.454 0.6039 -1.1848 -1.9083 +62673TIP3 OH298081 3.330 4.150 14.001 0.5269 -0.1242 -0.0618 +62673TIP3 H198082 3.283 4.104 14.071 -0.6943 0.8814 -0.1945 +62673TIP3 H298083 3.289 4.120 13.920 -0.1315 0.9953 -0.1632 +62674TIP3 OH298084 10.871 11.288 8.383 -0.0504 0.3636 0.1274 +62674TIP3 H198085 10.842 11.220 8.322 -0.2425 -1.0417 1.7234 +62674TIP3 H298086 10.864 11.370 8.333 1.3220 -0.8783 -2.2440 +62675TIP3 OH298087 4.379 2.747 12.018 0.4880 0.4339 -0.2691 +62675TIP3 H198088 4.434 2.804 12.071 -1.1167 0.6355 1.2921 +62675TIP3 H298089 4.316 2.806 11.976 -0.0755 0.0121 -0.0463 +62676TIP3 OH298090 4.839 2.646 14.075 0.0138 -0.1391 -0.0959 +62676TIP3 H198091 4.788 2.565 14.067 0.8006 -0.5833 -0.7968 +62676TIP3 H298092 4.789 2.711 14.025 -1.2386 0.1457 1.4498 +62677TIP3 OH298093 6.020 1.356 8.871 0.4035 0.5227 0.9364 +62677TIP3 H198094 6.115 1.348 8.871 0.4772 0.3090 -2.1741 +62677TIP3 H298095 6.003 1.446 8.845 -0.2088 0.1903 0.1371 +62678TIP3 OH298096 8.573 1.953 14.328 -0.1119 -0.8170 0.2335 +62678TIP3 H198097 8.560 1.918 14.416 0.9296 -1.2985 0.2051 +62678TIP3 H298098 8.629 2.029 14.340 -0.2118 -0.7049 0.0117 +62679TIP3 OH298099 2.005 6.001 12.102 0.4223 0.3271 -0.2717 +62679TIP3 H198100 2.080 5.982 12.158 -0.3013 -0.1519 0.5594 +62679TIP3 H298101 2.015 5.940 12.029 0.1895 -0.6033 0.4565 +62680TIP3 OH298102 1.635 3.035 9.966 0.8142 -0.4717 0.4798 +62680TIP3 H198103 1.677 2.954 9.937 2.4203 0.3088 0.5353 +62680TIP3 H298104 1.615 3.083 9.886 1.4604 -0.1506 0.5101 +62681TIP3 OH298105 6.686 3.591 13.624 0.3654 -0.2018 0.1119 +62681TIP3 H198106 6.722 3.630 13.545 0.3295 -1.1644 -0.3922 +62681TIP3 H298107 6.599 3.629 13.633 0.9412 1.0611 0.5479 +62682TIP3 OH298108 8.868 9.888 14.828 -0.2327 0.1980 0.2444 +62682TIP3 H198109 8.920 9.965 14.850 0.6256 -0.0222 -0.9083 +62682TIP3 H298110 8.787 9.924 14.790 -0.2626 0.5302 0.6217 +62683TIP3 OH298111 9.675 6.991 10.035 0.4664 -0.2284 -0.7330 +62683TIP3 H198112 9.703 6.945 10.114 1.0274 -1.3115 -1.5480 +62683TIP3 H298113 9.583 6.966 10.024 -0.1483 1.3122 0.5202 +62684TIP3 OH298114 5.540 1.383 13.401 0.0476 0.0352 0.4850 +62684TIP3 H198115 5.482 1.344 13.335 0.2146 -1.0932 0.9854 +62684TIP3 H298116 5.612 1.420 13.350 1.2144 -2.5889 0.0997 +62685TIP3 OH298117 6.890 7.028 15.739 0.3586 -0.2518 -0.3519 +62685TIP3 H198118 6.819 7.045 15.800 1.4468 1.1340 0.5924 +62685TIP3 H298119 6.896 7.107 15.685 1.7523 0.0535 0.2022 +62686TIP3 OH298120 7.318 8.204 13.108 -0.6258 0.3374 0.4375 +62686TIP3 H198121 7.230 8.214 13.145 -0.9530 0.0458 -0.2405 +62686TIP3 H298122 7.307 8.227 13.016 -0.0008 0.2297 0.3346 +62687TIP3 OH298123 1.223 3.180 9.707 0.4028 0.1628 -1.0209 +62687TIP3 H198124 1.156 3.124 9.745 1.5280 -0.6877 -0.2286 +62687TIP3 H298125 1.217 3.262 9.757 -0.4823 0.3543 -1.4204 +62688TIP3 OH298126 5.358 5.105 11.898 0.2788 -0.0216 -0.3999 +62688TIP3 H198127 5.402 5.021 11.886 0.0970 0.0069 -1.3990 +62688TIP3 H298128 5.428 5.169 11.905 0.4152 -0.1471 -0.6018 +62689TIP3 OH298129 10.669 1.632 13.844 -0.1869 0.2730 -0.1730 +62689TIP3 H198130 10.681 1.575 13.920 -0.5208 -0.4310 -0.6416 +62689TIP3 H298131 10.574 1.638 13.833 -0.2093 1.7538 0.4726 +62690TIP3 OH298132 1.079 5.229 10.473 0.1249 0.0943 0.6976 +62690TIP3 H198133 1.065 5.220 10.567 -2.6070 -2.4130 0.2141 +62690TIP3 H298134 0.995 5.261 10.439 1.1240 1.1646 -0.8943 +62691TIP3 OH298135 7.430 5.308 12.099 0.2127 -0.2028 0.4664 +62691TIP3 H198136 7.336 5.292 12.108 -0.1511 1.8205 0.7678 +62691TIP3 H298137 7.453 5.268 12.015 -1.0130 -0.3639 0.1872 +62692TIP3 OH298138 9.531 10.299 11.923 -0.1250 -0.0546 0.0773 +62692TIP3 H198139 9.566 10.346 11.999 -2.0041 1.9176 -0.1746 +62692TIP3 H298140 9.483 10.226 11.960 -0.7744 0.7213 0.8064 +62693TIP3 OH298141 7.587 7.785 12.112 -0.2872 0.4088 0.2022 +62693TIP3 H198142 7.601 7.777 12.206 -0.3474 -1.0240 0.0996 +62693TIP3 H298143 7.656 7.732 12.073 -0.7803 0.3140 -0.5466 +62694TIP3 OH298144 2.321 10.892 14.078 0.0928 0.1686 -0.1433 +62694TIP3 H198145 2.373 10.905 14.157 -0.3019 1.6430 -0.0922 +62694TIP3 H298146 2.382 10.853 14.015 0.9795 0.8569 0.2599 +62695TIP3 OH298147 3.953 6.631 15.288 0.4228 0.7326 0.3294 +62695TIP3 H198148 4.012 6.560 15.310 -0.7153 0.0431 1.2971 +62695TIP3 H298149 3.997 6.710 15.318 1.5173 0.4036 -0.3711 +62696TIP3 OH298150 1.687 6.399 10.234 0.0813 0.6447 -0.3044 +62696TIP3 H198151 1.673 6.335 10.303 -0.3686 2.2978 1.1914 +62696TIP3 H298152 1.747 6.464 10.272 1.3503 0.6207 -2.1187 +62697TIP3 OH298153 0.668 0.099 10.774 -0.1731 0.3006 0.4607 +62697TIP3 H198154 0.646 0.122 10.864 0.7867 -1.2523 1.1367 +62697TIP3 H298155 0.665 0.003 10.772 1.8070 0.2063 -0.5879 +62698TIP3 OH298156 5.356 3.823 12.698 -0.0554 0.1115 -0.0958 +62698TIP3 H198157 5.413 3.895 12.725 -1.6163 0.9578 1.1272 +62698TIP3 H298158 5.269 3.848 12.730 -0.7884 -1.9795 -0.2922 +62699TIP3 OH298159 9.476 5.294 11.123 0.4104 0.2435 0.4187 +62699TIP3 H198160 9.408 5.301 11.190 0.3098 1.4305 0.2115 +62699TIP3 H298161 9.432 5.317 11.041 0.6807 -0.5793 0.0312 +62700TIP3 OH298162 9.603 3.728 10.367 0.2003 -0.0252 -0.2213 +62700TIP3 H198163 9.550 3.650 10.382 -3.6160 2.0573 -1.3864 +62700TIP3 H298164 9.615 3.731 10.272 1.6898 0.0093 -0.0410 +62701TIP3 OH298165 5.307 7.958 13.671 0.0445 0.1477 -0.8264 +62701TIP3 H198166 5.320 7.980 13.578 1.6122 -0.1415 -0.7018 +62701TIP3 H298167 5.351 7.874 13.682 1.5104 1.0490 0.5754 +62702TIP3 OH298168 1.882 3.117 14.804 0.1845 -0.0128 0.0922 +62702TIP3 H198169 1.881 3.114 14.900 2.2456 1.8315 0.2434 +62702TIP3 H298170 1.970 3.088 14.780 1.1188 3.2370 -0.9458 +62703TIP3 OH298171 3.449 0.621 7.289 0.4467 -0.0843 0.2730 +62703TIP3 H198172 3.487 0.639 7.202 -0.1375 1.2972 0.2741 +62703TIP3 H298173 3.356 0.610 7.273 0.2003 1.0500 0.8070 +62704TIP3 OH298174 4.669 5.050 15.135 -0.8834 -0.3806 0.0242 +62704TIP3 H198175 4.654 5.126 15.192 0.0176 -0.2052 0.0416 +62704TIP3 H298176 4.714 5.086 15.059 3.0447 -1.3182 1.6485 +62705TIP3 OH298177 0.639 8.348 11.299 -0.1116 -0.2247 0.2423 +62705TIP3 H198178 0.607 8.380 11.383 -1.6955 3.5015 -1.5574 +62705TIP3 H298179 0.734 8.354 11.306 -0.2536 2.3508 1.0863 +62706TIP3 OH298180 1.085 3.129 10.882 -0.0388 0.1498 0.1859 +62706TIP3 H198181 1.049 3.077 10.954 1.8262 0.1368 1.1530 +62706TIP3 H298182 1.127 3.066 10.824 -0.1515 0.3237 -0.0923 +62707TIP3 OH298183 4.310 4.974 11.889 0.1016 -0.5694 0.4119 +62707TIP3 H198184 4.333 5.040 11.824 -0.3997 -1.1653 -0.3890 +62707TIP3 H298185 4.297 5.023 11.970 0.4569 0.2206 0.0018 +62708TIP3 OH298186 6.999 8.904 13.587 0.2047 -0.4576 -0.1976 +62708TIP3 H198187 7.076 8.959 13.606 0.3937 -0.7486 -0.1005 +62708TIP3 H298188 7.000 8.893 13.492 0.8832 -1.3034 -0.1078 +62709TIP3 OH298189 8.112 7.541 9.514 0.2807 -0.3585 0.1010 +62709TIP3 H198190 8.135 7.587 9.594 0.6118 0.4206 -0.4310 +62709TIP3 H298191 8.033 7.586 9.482 -0.6448 -1.5124 0.6698 +62710TIP3 OH298192 2.900 -0.010 10.843 0.1454 -0.4711 1.0146 +62710TIP3 H198193 2.858 -0.030 10.926 -3.3136 2.6701 0.3244 +62710TIP3 H298194 2.957 0.065 10.862 2.2972 -2.0690 1.1423 +62711TIP3 OH298195 11.472 6.367 11.307 -0.1222 0.7675 0.3702 +62711TIP3 H198196 11.422 6.303 11.256 1.2811 0.7783 -1.0764 +62711TIP3 H298197 11.485 6.325 11.392 0.3188 -0.6543 -0.3780 +62712TIP3 OH298198 8.285 2.972 11.928 -0.3048 0.3331 -0.1787 +62712TIP3 H198199 8.350 2.972 11.858 -0.3160 0.7448 -0.1895 +62712TIP3 H298200 8.337 2.973 12.009 -0.2813 -0.9187 -0.1659 +62713TIP3 OH298201 10.298 9.338 12.920 -0.1422 -0.0404 0.2810 +62713TIP3 H198202 10.393 9.349 12.925 0.0634 -1.3488 -0.4225 +62713TIP3 H298203 10.277 9.349 12.827 -0.8477 1.3265 0.5695 +62714TIP3 OH298204 4.169 0.212 8.399 -0.2258 0.3123 0.2056 +62714TIP3 H198205 4.089 0.242 8.441 0.3807 1.5033 0.5808 +62714TIP3 H298206 4.193 0.283 8.339 -0.3276 -0.7521 -1.1322 +62715TIP3 OH298207 11.012 2.297 13.397 -0.0655 -0.1330 -0.7482 +62715TIP3 H198208 10.994 2.369 13.337 -1.7898 -0.3174 -0.5231 +62715TIP3 H298209 10.943 2.233 13.379 0.5198 -1.0378 0.1091 +62716TIP3 OH298210 10.383 7.657 14.124 0.1648 0.2576 -0.4083 +62716TIP3 H198211 10.414 7.653 14.214 1.7646 -0.1083 -0.9481 +62716TIP3 H298212 10.317 7.588 14.118 1.9279 -1.5578 -0.1737 +62717TIP3 OH298213 2.006 6.937 13.625 0.1835 0.1545 0.2306 +62717TIP3 H198214 1.992 7.029 13.601 0.9463 0.2902 0.2632 +62717TIP3 H298215 2.062 6.903 13.555 -1.4578 -0.7646 -0.6917 +62718TIP3 OH298216 3.987 6.194 14.463 0.3320 -0.4592 -0.1438 +62718TIP3 H198217 4.057 6.182 14.527 1.4528 -1.9327 -1.5810 +62718TIP3 H298218 4.011 6.273 14.415 0.2855 -0.2145 0.2264 +62719TIP3 OH298219 5.899 5.887 15.019 -0.6586 0.2651 0.1665 +62719TIP3 H198220 5.823 5.946 15.019 -0.9058 -0.0427 -0.9716 +62719TIP3 H298221 5.887 5.833 15.097 -0.3064 1.8357 1.3877 +62720TIP3 OH298222 5.423 3.929 10.500 -0.2564 -0.0124 0.0389 +62720TIP3 H198223 5.510 3.889 10.503 -0.9683 -1.7350 3.8605 +62720TIP3 H298224 5.435 4.015 10.541 0.0348 0.9192 -1.8974 +62721TIP3 OH298225 1.839 1.175 13.580 0.3937 0.5041 0.3168 +62721TIP3 H198226 1.819 1.205 13.669 0.9367 -0.1148 0.6637 +62721TIP3 H298227 1.838 1.079 13.587 0.2741 0.4508 -0.3862 +62722TIP3 OH298228 6.254 4.678 9.339 -0.0868 -0.3281 1.0025 +62722TIP3 H198229 6.294 4.622 9.272 0.0661 0.9437 -0.0076 +62722TIP3 H298230 6.161 4.674 9.321 -0.1290 -0.7057 1.2959 +62723TIP3 OH298231 6.441 10.079 10.444 -0.0859 0.4813 -0.2707 +62723TIP3 H198232 6.439 10.098 10.350 1.4167 -1.4624 -0.7667 +62723TIP3 H298233 6.437 10.165 10.486 -1.2409 1.3772 -2.0793 +62724TIP3 OH298234 5.504 1.192 8.724 0.0058 0.5927 -0.1876 +62724TIP3 H198235 5.455 1.120 8.764 -0.9950 1.6540 0.5837 +62724TIP3 H298236 5.459 1.271 8.755 0.8933 1.5408 -1.2396 +62725TIP3 OH298237 4.739 3.358 14.556 0.1482 -0.3757 0.7564 +62725TIP3 H198238 4.732 3.272 14.596 -0.5217 0.3685 2.3642 +62725TIP3 H298239 4.654 3.373 14.514 0.4320 -0.6811 0.0667 +62726TIP3 OH298240 6.174 8.030 8.160 0.6520 0.2169 0.5914 +62726TIP3 H198241 6.252 7.973 8.158 0.2380 -0.4207 1.7489 +62726TIP3 H298242 6.116 7.992 8.094 1.0519 0.3077 0.1764 +62727TIP3 OH298243 5.383 2.480 11.415 -0.5084 -0.1327 -0.0522 +62727TIP3 H198244 5.301 2.444 11.447 -0.2227 0.7516 1.8134 +62727TIP3 H298245 5.362 2.515 11.329 -1.8835 -0.6278 0.0599 +62728TIP3 OH298246 4.675 7.777 14.409 -0.3297 0.5033 -0.0098 +62728TIP3 H198247 4.618 7.711 14.449 -0.0997 0.1040 -0.3262 +62728TIP3 H298248 4.721 7.816 14.483 1.4351 -1.4791 0.0365 +62729TIP3 OH298249 8.118 9.942 10.853 -0.0675 0.1669 0.0192 +62729TIP3 H198250 8.174 9.890 10.795 0.7202 0.4341 0.5218 +62729TIP3 H298251 8.076 9.878 10.910 -0.7253 -0.0850 -0.7203 +62730TIP3 OH298252 2.221 10.785 10.372 -0.5631 0.2163 0.3897 +62730TIP3 H198253 2.162 10.711 10.363 -0.5746 0.2327 0.3310 +62730TIP3 H298254 2.273 10.766 10.450 -1.8693 1.0376 1.5201 +62731TIP3 OH298255 5.760 9.923 12.847 0.0925 -0.4382 -0.5140 +62731TIP3 H198256 5.789 10.006 12.884 1.1757 -1.0465 0.0411 +62731TIP3 H298257 5.724 9.874 12.921 1.8394 -1.4725 -0.2935 +62732TIP3 OH298258 10.447 5.332 12.683 -0.5935 -0.4050 -0.0661 +62732TIP3 H198259 10.423 5.276 12.757 -1.5999 1.1133 0.8311 +62732TIP3 H298260 10.539 5.356 12.700 -1.2116 1.0880 1.5736 +62733TIP3 OH298261 1.226 2.833 11.046 0.3476 0.2829 -1.0654 +62733TIP3 H198262 1.221 2.800 10.957 -0.0151 0.1564 -1.0012 +62733TIP3 H298263 1.138 2.866 11.064 0.1188 -0.6408 -0.3972 +62734TIP3 OH298264 4.195 7.494 11.104 -0.1666 -0.2148 -0.4288 +62734TIP3 H198265 4.280 7.470 11.142 2.6599 3.7125 -3.4071 +62734TIP3 H298266 4.165 7.568 11.157 -0.6798 -0.2612 -0.6496 +62735TIP3 OH298267 8.894 0.943 12.897 0.2325 -0.4355 -0.1689 +62735TIP3 H198268 8.952 1.019 12.908 -0.4533 -0.0059 0.6319 +62735TIP3 H298269 8.921 0.884 12.968 -0.1666 -0.3187 0.0824 +62736TIP3 OH298270 6.850 7.742 13.868 0.1167 -0.3979 0.4649 +62736TIP3 H198271 6.821 7.681 13.800 0.2746 -0.5532 0.5354 +62736TIP3 H298272 6.885 7.817 13.820 -1.0452 0.1077 0.3799 +62737TIP3 OH298273 4.837 3.286 12.116 0.3049 -0.4693 0.0617 +62737TIP3 H198274 4.919 3.334 12.107 -0.2932 0.4472 -0.7407 +62737TIP3 H298275 4.807 3.272 12.026 -1.6288 1.3987 0.3225 +62738TIP3 OH298276 6.261 7.505 11.333 -0.1035 -0.1026 0.7807 +62738TIP3 H198277 6.233 7.581 11.384 0.6564 -0.1008 1.2030 +62738TIP3 H298278 6.193 7.440 11.348 -0.9920 0.6295 0.0677 +62739TIP3 OH298279 11.196 6.708 14.458 0.0335 -0.2774 -0.0881 +62739TIP3 H198280 11.252 6.785 14.462 2.1038 -1.6562 -0.8211 +62739TIP3 H298281 11.159 6.701 14.546 1.9122 0.0938 0.7754 +62740TIP3 OH298282 0.183 7.362 8.607 -0.6301 0.5114 0.4703 +62740TIP3 H198283 0.244 7.290 8.622 1.6932 2.6030 1.5692 +62740TIP3 H298284 0.122 7.357 8.681 -1.6217 -1.3078 -0.3933 +62741TIP3 OH298285 10.685 6.683 12.741 0.0324 -0.4310 0.0552 +62741TIP3 H198286 10.590 6.683 12.751 -0.0402 1.6081 -0.2156 +62741TIP3 H298287 10.700 6.657 12.650 -0.3095 0.0466 -0.1372 +62742TIP3 OH298288 10.447 9.870 10.223 0.1401 0.0118 -0.0715 +62742TIP3 H198289 10.357 9.891 10.249 0.1817 0.1114 -0.0071 +62742TIP3 H298290 10.451 9.774 10.227 0.1457 0.0265 0.2896 +62743TIP3 OH298291 8.369 3.210 9.631 -0.1939 -0.2334 -0.2404 +62743TIP3 H198292 8.276 3.205 9.611 -0.2730 0.2387 -0.0002 +62743TIP3 H298293 8.412 3.208 9.545 -0.3370 -1.9488 -0.2969 +62744TIP3 OH298294 6.082 11.541 13.911 0.2210 0.0191 -0.9194 +62744TIP3 H198295 6.112 11.631 13.909 0.6550 -0.1308 -2.5550 +62744TIP3 H298296 6.025 11.533 13.834 -1.2007 -0.6451 0.1693 +62745TIP3 OH298297 5.974 5.630 14.374 0.5852 0.2181 0.0486 +62745TIP3 H198298 5.952 5.716 14.410 -1.0203 -0.7414 1.5162 +62745TIP3 H298299 5.901 5.608 14.317 1.1584 -0.0490 -0.6044 +62746TIP3 OH298300 0.533 1.100 11.447 -0.3070 -0.5763 0.7204 +62746TIP3 H198301 0.536 1.025 11.388 -1.5232 1.4768 -2.2277 +62746TIP3 H298302 0.603 1.158 11.414 -0.7585 0.4770 1.5553 +62747TIP3 OH298303 7.857 0.863 12.695 -0.6907 -0.3573 0.0530 +62747TIP3 H198304 7.778 0.909 12.723 -0.2882 1.3596 -1.4815 +62747TIP3 H298305 7.828 0.807 12.623 -0.4605 0.6366 -0.8361 +62748TIP3 OH298306 6.866 10.841 15.204 -0.2204 -0.5641 -0.3655 +62748TIP3 H198307 6.789 10.793 15.175 -0.4580 -1.5457 1.6534 +62748TIP3 H298308 6.833 10.927 15.231 -0.9337 -1.4350 1.7667 +62749TIP3 OH298309 7.971 10.627 13.761 0.1555 0.4018 0.6397 +62749TIP3 H198310 7.894 10.675 13.730 -0.2380 -0.6307 -0.0626 +62749TIP3 H298311 8.038 10.643 13.695 -0.2432 -0.6723 -0.0454 +62750TIP3 OH298312 3.740 7.552 11.422 0.3435 0.3973 -0.2048 +62750TIP3 H198313 3.680 7.600 11.479 1.3168 -1.1846 2.2981 +62750TIP3 H298314 3.783 7.620 11.370 -1.7697 1.7580 -0.2867 +62751TIP3 OH298315 6.617 0.426 13.965 0.3170 -0.0798 -0.0279 +62751TIP3 H198316 6.703 0.464 13.949 0.0694 1.1009 1.2127 +62751TIP3 H298317 6.568 0.496 14.008 -1.1720 -0.8325 -0.4224 +62752TIP3 OH298318 1.410 0.378 13.022 0.5251 0.2491 0.6502 +62752TIP3 H198319 1.499 0.388 13.058 -0.2004 1.9394 2.1415 +62752TIP3 H298320 1.367 0.461 13.043 -0.7577 0.3437 -2.0431 +62753TIP3 OH298321 3.647 1.096 10.059 -0.0699 1.0902 -0.3925 +62753TIP3 H198322 3.627 1.129 10.147 0.3566 0.7977 -0.1815 +62753TIP3 H298323 3.568 1.049 10.032 0.2073 0.2188 0.2959 +62754TIP3 OH298324 6.681 5.309 14.112 0.2426 -0.1282 0.2020 +62754TIP3 H198325 6.646 5.240 14.056 0.9464 0.9507 -1.6451 +62754TIP3 H298326 6.766 5.330 14.074 1.5702 -0.5397 2.7428 +62755TIP3 OH298327 4.428 0.378 13.981 -0.3741 -1.0725 -0.0377 +62755TIP3 H198328 4.416 0.408 13.891 0.5232 -1.6269 -0.3490 +62755TIP3 H298329 4.372 0.436 14.033 1.4798 1.3733 -0.5875 +62756TIP3 OH298330 6.308 9.556 10.243 0.3377 -0.2110 0.6776 +62756TIP3 H198331 6.253 9.633 10.233 0.9271 0.1019 -0.3270 +62756TIP3 H298332 6.384 9.573 10.187 0.0576 -1.8821 -0.3143 +62757TIP3 OH298333 11.197 0.489 11.705 0.1525 0.1107 0.1465 +62757TIP3 H198334 11.222 0.428 11.774 -2.0410 -1.0400 0.0104 +62757TIP3 H298335 11.104 0.504 11.718 -0.1646 0.4824 -2.0738 +62758TIP3 OH298336 6.830 2.408 12.687 -0.0320 -0.5384 0.0194 +62758TIP3 H198337 6.838 2.493 12.732 -2.3775 0.0200 -0.5036 +62758TIP3 H298338 6.917 2.369 12.695 0.5904 1.0499 2.0001 +62759TIP3 OH298339 4.644 2.335 13.172 -0.7849 -0.5500 -0.0818 +62759TIP3 H198340 4.697 2.383 13.236 -3.2212 -2.3072 3.5535 +62759TIP3 H298341 4.677 2.246 13.175 -1.7569 -0.9322 -0.3083 +62760TIP3 OH298342 7.882 3.627 11.777 -0.0218 -0.4897 -0.4505 +62760TIP3 H198343 7.901 3.698 11.838 0.9892 -0.8455 -0.3216 +62760TIP3 H298344 7.789 3.636 11.757 0.1720 1.1040 -0.7415 +62761TIP3 OH298345 5.175 8.045 13.179 -0.8408 -0.3452 0.0362 +62761TIP3 H198346 5.093 8.088 13.155 -0.2619 0.3385 -0.7641 +62761TIP3 H298347 5.208 8.010 13.096 -1.0423 -1.9067 0.5875 +62762TIP3 OH298348 10.093 4.391 11.879 0.1070 0.1052 -0.2420 +62762TIP3 H198349 10.020 4.352 11.927 0.7194 -0.6205 0.1173 +62762TIP3 H298350 10.052 4.458 11.824 -0.9413 -0.8232 -0.6398 +62763TIP3 OH298351 9.784 6.268 12.599 -0.1333 0.1682 0.3195 +62763TIP3 H198352 9.721 6.234 12.663 1.9379 -0.7355 1.9982 +62763TIP3 H298353 9.798 6.359 12.625 -0.4349 0.2511 0.1935 +62764TIP3 OH298354 11.527 8.642 9.921 0.4168 0.0465 0.1569 +62764TIP3 H198355 11.550 8.549 9.932 -3.7690 -1.1576 0.5589 +62764TIP3 H298356 11.466 8.660 9.994 1.1680 3.1919 0.1431 +62765TIP3 OH298357 1.346 5.962 13.958 -0.3363 0.0484 -0.3448 +62765TIP3 H198358 1.422 5.987 14.011 -1.4616 0.6843 1.0531 +62765TIP3 H298359 1.317 5.879 13.996 -0.9805 0.3637 -0.1278 +62766TIP3 OH298360 1.775 6.607 10.706 0.2069 0.6976 0.4535 +62766TIP3 H198361 1.778 6.608 10.802 -1.1589 -0.3550 0.5339 +62766TIP3 H298362 1.820 6.687 10.680 0.9796 0.7840 1.9604 +62767TIP3 OH298363 8.887 7.924 11.166 0.2511 -0.5243 -0.3023 +62767TIP3 H198364 8.791 7.915 11.173 -0.0228 1.4898 -0.8192 +62767TIP3 H298365 8.911 7.976 11.243 0.9284 -1.0062 -0.1909 +62768TIP3 OH298366 1.754 8.307 14.438 0.1947 0.1285 0.7671 +62768TIP3 H198367 1.714 8.393 14.422 0.6046 -0.0846 -1.7712 +62768TIP3 H298368 1.848 8.325 14.437 0.2749 -0.3189 0.4798 +62769TIP3 OH298369 7.783 0.491 12.107 -0.1646 0.2683 0.1362 +62769TIP3 H198370 7.750 0.581 12.097 -1.6693 -0.1727 0.8228 +62769TIP3 H298371 7.704 0.438 12.121 0.7703 -1.0292 0.6616 +62770TIP3 OH298372 3.887 8.120 9.861 0.1294 0.4409 0.1118 +62770TIP3 H198373 3.865 8.034 9.898 0.4796 0.1643 -0.3068 +62770TIP3 H298374 3.958 8.102 9.800 0.8852 1.1810 0.7567 +62771TIP3 OH298375 6.547 0.215 14.372 -0.2421 0.0891 -0.0135 +62771TIP3 H198376 6.628 0.258 14.400 0.6315 -0.6330 -1.3121 +62771TIP3 H298377 6.569 0.175 14.288 -2.4623 1.3215 -1.2499 +62772TIP3 OH298378 2.328 5.152 9.726 -0.8481 0.2094 0.0141 +62772TIP3 H198379 2.280 5.198 9.656 0.0737 0.2689 -0.5996 +62772TIP3 H298380 2.361 5.222 9.782 -1.5676 0.1632 0.5086 +62773TIP3 OH298381 2.894 11.267 12.535 0.0288 0.3984 0.1381 +62773TIP3 H198382 2.892 11.171 12.526 0.3994 -0.0754 3.5786 +62773TIP3 H298383 2.809 11.296 12.503 -0.3148 -1.1483 -0.4460 +62774TIP3 OH298384 2.623 4.636 13.487 0.8425 -0.1338 -0.5657 +62774TIP3 H198385 2.546 4.579 13.487 -1.6131 2.8251 1.6999 +62774TIP3 H298386 2.672 4.610 13.565 -0.3198 0.7541 0.5165 +62775TIP3 OH298387 4.813 3.756 10.996 -0.1627 -0.2116 -0.2365 +62775TIP3 H198388 4.889 3.717 10.954 0.7095 2.4976 -1.4153 +62775TIP3 H298389 4.841 3.773 11.086 -0.1678 -1.1917 -0.0424 +62776TIP3 OH298390 10.143 10.165 8.405 -0.1511 0.2508 0.4468 +62776TIP3 H198391 10.210 10.227 8.433 -0.9954 0.6950 1.5763 +62776TIP3 H298392 10.170 10.081 8.441 1.4245 -0.2601 -1.7694 +62777TIP3 OH298393 10.449 9.731 10.770 -0.0136 -0.1090 0.2002 +62777TIP3 H198394 10.544 9.740 10.763 0.2094 -1.3182 1.2699 +62777TIP3 H298395 10.431 9.733 10.864 -1.0632 0.2049 0.0080 +62778TIP3 OH298396 5.414 5.493 15.344 0.0262 -0.1272 0.2719 +62778TIP3 H198397 5.427 5.536 15.429 -2.8745 -0.4649 1.0056 +62778TIP3 H298398 5.413 5.565 15.281 2.8402 0.0785 0.3393 +62779TIP3 OH298399 7.036 1.755 10.743 0.0776 -0.1939 0.2614 +62779TIP3 H198400 7.029 1.745 10.838 -1.7076 -0.0325 0.1772 +62779TIP3 H298401 7.110 1.699 10.719 -1.4019 -2.8132 1.3915 +62780TIP3 OH298402 7.783 2.293 12.081 0.0175 0.0786 -0.0731 +62780TIP3 H198403 7.749 2.267 11.996 -0.1243 -0.2196 0.0725 +62780TIP3 H298404 7.705 2.310 12.134 0.1098 0.8670 -0.1860 +62781TIP3 OH298405 7.124 2.453 13.461 -0.2113 0.3254 0.1824 +62781TIP3 H198406 7.029 2.448 13.465 -0.2653 1.3093 0.2922 +62781TIP3 H298407 7.143 2.504 13.382 0.2066 0.5424 0.4173 +62782TIP3 OH298408 7.949 5.713 10.069 -0.3716 0.1720 0.3435 +62782TIP3 H198409 7.886 5.642 10.055 -1.1965 0.9725 -0.1155 +62782TIP3 H298410 8.013 5.677 10.130 -1.0636 -0.7941 0.5146 +62783TIP3 OH298411 7.328 4.911 14.505 0.0617 -0.2281 -0.1354 +62783TIP3 H198412 7.372 4.846 14.560 0.2138 -0.3260 -0.3688 +62783TIP3 H298413 7.234 4.894 14.518 -0.0100 1.5943 2.2966 +62784TIP3 OH298414 10.469 3.142 11.627 0.2928 -0.1794 -0.0265 +62784TIP3 H198415 10.520 3.166 11.704 -0.0370 0.5570 -0.0279 +62784TIP3 H298416 10.399 3.207 11.623 0.4929 -0.0022 -1.1196 +62785TIP3 OH298417 9.361 5.300 13.186 -0.1497 -0.0543 0.0667 +62785TIP3 H198418 9.290 5.235 13.184 0.1787 -0.4316 0.5056 +62785TIP3 H298419 9.320 5.380 13.219 -0.5542 -0.0384 -0.4555 +62786TIP3 OH298420 3.152 10.814 12.838 0.0049 -0.3338 0.2175 +62786TIP3 H198421 3.239 10.774 12.846 -1.0967 -2.4401 4.0241 +62786TIP3 H298422 3.153 10.886 12.901 -1.1850 -0.8274 0.8295 +62787TIP3 OH298423 5.028 5.882 9.933 -0.7880 0.4401 0.1975 +62787TIP3 H198424 4.979 5.824 9.876 1.1527 1.2711 -2.5144 +62787TIP3 H298425 5.076 5.823 9.992 -0.5373 -0.6216 -1.0324 +62788TIP3 OH298426 4.384 2.771 8.580 -0.4701 0.2500 -0.1694 +62788TIP3 H198427 4.412 2.714 8.508 0.7760 -0.7153 1.0477 +62788TIP3 H298428 4.465 2.796 8.624 -1.1973 1.0225 0.7838 +62789TIP3 OH298429 0.568 8.732 8.094 -0.4977 0.2431 0.1261 +62789TIP3 H198430 0.630 8.790 8.137 -0.7228 1.5098 -1.1626 +62789TIP3 H298431 0.566 8.762 8.003 -0.3660 -2.0306 -0.6971 +62790TIP3 OH298432 6.677 5.927 15.681 -0.0487 -0.1243 -0.1260 +62790TIP3 H198433 6.624 5.964 15.611 -1.0570 -0.8939 0.2067 +62790TIP3 H298434 6.727 6.001 15.715 0.6619 0.2129 -1.8083 +62791TIP3 OH298435 5.210 7.042 15.700 0.5366 0.2224 0.4269 +62791TIP3 H198436 5.278 7.030 15.767 -1.6065 1.0513 2.9160 +62791TIP3 H298437 5.136 7.080 15.748 -1.2870 0.4657 -2.3821 +62792TIP3 OH298438 7.534 11.370 10.640 0.3298 -0.5713 -0.2743 +62792TIP3 H198439 7.602 11.427 10.673 -1.0738 0.5017 0.8642 +62792TIP3 H298440 7.467 11.369 10.708 -1.1065 -1.0545 -1.6271 +62793TIP3 OH298441 4.808 1.114 13.626 -0.3957 -0.1706 0.3158 +62793TIP3 H198442 4.751 1.064 13.567 -2.3372 1.9146 0.2674 +62793TIP3 H298443 4.785 1.205 13.608 3.1960 0.8339 0.1586 +62794TIP3 OH298444 11.407 8.678 11.195 0.5927 -0.1906 -0.1733 +62794TIP3 H198445 11.424 8.715 11.108 0.5677 0.4487 0.0902 +62794TIP3 H298446 11.371 8.751 11.245 1.3855 -0.3255 0.6174 +62795TIP3 OH298447 3.343 8.093 9.388 -0.3227 0.0156 0.2914 +62795TIP3 H198448 3.302 8.011 9.415 -0.8263 0.9238 2.4592 +62795TIP3 H298449 3.437 8.076 9.395 -0.1724 -1.6439 -3.4123 +62796TIP3 OH298450 3.083 9.964 12.410 0.5631 0.3888 0.7080 +62796TIP3 H198451 3.063 9.870 12.408 -0.6358 0.6399 -0.1265 +62796TIP3 H298452 3.094 9.988 12.318 -1.4541 1.5056 0.7124 +62797TIP3 OH298453 2.972 3.737 12.188 -0.4490 -0.6751 -0.0477 +62797TIP3 H198454 2.952 3.647 12.160 -1.4185 -0.4067 -0.2776 +62797TIP3 H298455 2.893 3.787 12.164 0.7018 0.5690 -1.4418 +62798TIP3 OH298456 9.316 4.455 9.587 0.0719 -0.3852 0.1416 +62798TIP3 H198457 9.375 4.527 9.611 -0.5345 0.2815 -0.3403 +62798TIP3 H298458 9.293 4.414 9.671 -0.7900 0.9370 0.5662 +62799TIP3 OH298459 7.215 5.422 12.414 -0.4947 -0.0903 -0.1582 +62799TIP3 H198460 7.242 5.514 12.412 2.6558 -0.9125 -0.7046 +62799TIP3 H298461 7.282 5.378 12.466 -0.6515 -2.3968 -1.7360 +62800TIP3 OH298462 9.457 5.979 7.663 0.0623 -0.1186 0.4760 +62800TIP3 H198463 9.474 5.889 7.634 1.1874 0.3782 -0.4923 +62800TIP3 H298464 9.509 5.989 7.743 1.9336 0.3945 -0.7407 +62801TIP3 OH298465 0.662 2.796 12.636 -0.2864 -0.1111 0.2647 +62801TIP3 H198466 0.639 2.842 12.717 0.2014 2.3566 -0.9025 +62801TIP3 H298467 0.624 2.849 12.567 -0.8588 -2.2662 -1.1716 +62802TIP3 OH298468 8.360 10.241 9.734 0.4220 -0.0389 -0.1788 +62802TIP3 H198469 8.328 10.321 9.776 -2.5991 -2.6444 3.1589 +62802TIP3 H298470 8.422 10.204 9.797 -0.0024 -1.4120 -0.5245 +62803TIP3 OH298471 9.401 2.113 7.744 0.2339 0.1201 0.3190 +62803TIP3 H198472 9.468 2.174 7.712 -1.7014 2.0014 -0.3832 +62803TIP3 H298473 9.424 2.098 7.835 1.9846 0.1239 -0.0785 +62804TIP3 OH298474 9.648 5.725 12.198 0.3776 -0.1940 0.3886 +62804TIP3 H198475 9.639 5.634 12.224 1.7697 -0.3736 0.3211 +62804TIP3 H298476 9.672 5.722 12.105 -2.4438 0.3717 -0.4504 +62805TIP3 OH298477 10.001 9.683 13.591 0.0134 0.1491 -0.2425 +62805TIP3 H198478 9.986 9.726 13.676 0.2505 -2.1430 1.0358 +62805TIP3 H298479 9.914 9.681 13.550 -0.3396 0.1906 0.4860 +62806TIP3 OH298480 11.371 5.525 14.035 -0.0092 0.6343 0.4020 +62806TIP3 H198481 11.393 5.618 14.041 -2.6798 1.3355 0.5671 +62806TIP3 H298482 11.392 5.502 13.945 -0.2902 1.6810 0.0517 +62807TIP3 OH298483 4.957 7.986 11.035 -0.1564 0.6879 -0.2366 +62807TIP3 H198484 4.891 8.013 11.098 0.3797 -0.7542 0.9959 +62807TIP3 H298485 5.030 7.955 11.089 0.1127 -1.0857 -1.5385 +62808TIP3 OH298486 3.045 9.183 12.777 0.1804 -0.1493 -0.1115 +62808TIP3 H198487 3.003 9.098 12.795 0.1912 -0.3469 -0.9693 +62808TIP3 H298488 2.972 9.243 12.765 0.1086 -0.5040 -1.6520 +62809TIP3 OH298489 9.917 3.059 8.915 -0.1488 -0.3699 -0.0996 +62809TIP3 H198490 9.896 3.109 8.836 -0.6576 -1.4432 -0.6658 +62809TIP3 H298491 9.833 3.049 8.960 -0.1844 -1.2941 -0.3502 +62810TIP3 OH298492 6.092 10.659 12.812 0.2852 0.1645 0.2354 +62810TIP3 H198493 6.103 10.584 12.871 0.7766 -1.0484 -1.3492 +62810TIP3 H298494 6.094 10.735 12.870 0.2491 -1.0053 1.8400 +62811TIP3 OH298495 4.211 3.593 15.295 -0.2526 -0.1145 0.1363 +62811TIP3 H198496 4.237 3.605 15.387 -1.4489 -2.1482 0.7983 +62811TIP3 H298497 4.280 3.636 15.245 1.8859 -1.2447 1.9416 +62812TIP3 OH298498 8.065 7.893 11.948 0.0169 0.0501 -0.3838 +62812TIP3 H198499 8.054 7.988 11.955 0.0305 -0.0004 0.3933 +62812TIP3 H298500 8.155 7.877 11.977 -0.6297 -0.3981 1.4477 +62813TIP3 OH298501 9.513 3.501 11.524 0.3595 0.1787 -0.0165 +62813TIP3 H198502 9.533 3.551 11.603 0.5906 0.9677 -0.5610 +62813TIP3 H298503 9.489 3.567 11.459 1.7951 -0.2863 -1.0896 +62814TIP3 OH298504 5.776 5.387 13.765 0.2050 -0.1822 -0.0191 +62814TIP3 H198505 5.859 5.387 13.813 0.1006 -2.4197 0.2629 +62814TIP3 H298506 5.711 5.418 13.828 0.8368 2.1693 -0.4116 +62815TIP3 OH298507 0.575 4.358 7.952 -0.4034 0.1773 -0.3075 +62815TIP3 H198508 0.666 4.380 7.933 -0.5116 1.7221 0.7688 +62815TIP3 H298509 0.524 4.412 7.891 -0.6236 0.7577 0.3782 +62816TIP3 OH298510 0.152 1.863 10.096 -0.0689 -0.4710 -0.3066 +62816TIP3 H198511 0.070 1.837 10.136 -0.4868 -0.0138 -0.8429 +62816TIP3 H298512 0.216 1.861 10.167 -0.5796 -0.6685 0.1482 +62817TIP3 OH298513 5.609 6.779 12.802 -0.5122 0.0513 -0.1859 +62817TIP3 H198514 5.609 6.806 12.893 -1.5523 -2.8137 0.7678 +62817TIP3 H298515 5.531 6.820 12.764 -0.3024 0.9175 0.3036 +62818TIP3 OH298516 6.516 6.984 15.602 0.0139 0.6121 0.0330 +62818TIP3 H198517 6.556 7.016 15.683 2.6063 -0.0785 -0.8499 +62818TIP3 H298518 6.489 7.063 15.556 -0.3758 1.0766 1.0279 +62819TIP3 OH298519 10.132 3.712 13.923 0.2636 0.4644 1.0065 +62819TIP3 H198520 10.215 3.734 13.881 0.4480 0.1290 1.1923 +62819TIP3 H298521 10.154 3.700 14.015 0.3449 -1.3727 0.7852 +62820TIP3 OH298522 8.569 5.298 9.242 -0.6775 -0.0912 -0.1680 +62820TIP3 H198523 8.541 5.307 9.151 -0.8027 -0.9132 -0.2202 +62820TIP3 H298524 8.487 5.305 9.292 -0.5284 1.0724 -0.0507 +62821TIP3 OH298525 5.479 6.140 10.077 0.1978 0.2457 -0.3787 +62821TIP3 H198526 5.494 6.046 10.085 1.3739 0.5038 0.8722 +62821TIP3 H298527 5.470 6.170 10.167 1.0130 1.5022 -0.6941 +62822TIP3 OH298528 9.228 4.169 10.417 0.1737 -0.4253 0.0156 +62822TIP3 H198529 9.157 4.156 10.481 -0.0278 -1.2645 -0.3618 +62822TIP3 H298530 9.198 4.122 10.339 -0.1483 1.6140 -1.1457 +62823TIP3 OH298531 3.880 1.385 14.208 -0.6038 -0.0139 0.1896 +62823TIP3 H198532 3.900 1.369 14.301 -0.1688 0.4006 0.1727 +62823TIP3 H298533 3.933 1.320 14.161 -1.5229 -0.8436 0.2572 +62824TIP3 OH298534 11.184 5.364 14.153 -0.4600 0.0412 -0.5834 +62824TIP3 H198535 11.259 5.403 14.108 -0.1526 1.9777 1.4049 +62824TIP3 H298536 11.177 5.276 14.116 1.8452 0.3299 -1.9134 +62825TIP3 OH298537 10.194 8.391 14.949 -0.5473 -0.3072 -1.2126 +62825TIP3 H198538 10.166 8.461 15.008 -1.6608 -1.8045 0.1544 +62825TIP3 H298539 10.289 8.390 14.956 -0.6427 -0.3798 0.5455 +62826TIP3 OH298540 2.074 11.465 10.263 0.0910 0.0953 -0.1405 +62826TIP3 H198541 2.068 11.561 10.259 -1.4504 0.1144 1.3767 +62826TIP3 H298542 2.016 11.435 10.194 -1.3026 0.2996 0.8977 +62827TIP3 OH298543 1.057 7.819 8.109 -0.5006 -0.2003 0.2241 +62827TIP3 H198544 1.122 7.841 8.042 1.6176 -1.5703 1.7107 +62827TIP3 H298545 1.109 7.800 8.187 -2.4515 -3.7499 0.8770 +62828TIP3 OH298546 5.001 3.654 10.355 -0.1454 -0.2072 0.1809 +62828TIP3 H198547 4.976 3.669 10.264 0.5227 0.2434 0.0589 +62828TIP3 H298548 5.021 3.561 10.359 -0.9411 -0.3889 0.0657 +62829TIP3 OH298549 8.460 6.280 11.414 0.1210 -0.1560 0.2152 +62829TIP3 H198550 8.402 6.264 11.340 -1.0488 0.2776 1.0037 +62829TIP3 H298551 8.532 6.331 11.377 -0.3723 -0.0625 -0.6492 +62830TIP3 OH298552 3.930 4.952 13.943 0.8643 -0.0262 0.3656 +62830TIP3 H198553 3.889 4.943 14.029 0.7439 -1.4932 0.1777 +62830TIP3 H298554 3.951 4.862 13.916 1.5005 0.4549 -0.8496 +62831TIP3 OH298555 5.265 8.667 13.732 -0.4415 -0.0093 -0.0672 +62831TIP3 H198556 5.299 8.757 13.736 0.6903 -0.4435 0.6909 +62831TIP3 H298557 5.224 8.661 13.646 0.1727 0.9915 -0.4528 +62832TIP3 OH298558 3.229 7.723 13.032 -0.3547 0.6315 0.5843 +62832TIP3 H198559 3.301 7.739 13.093 -0.7800 1.2406 0.9463 +62832TIP3 H298560 3.222 7.804 12.981 -1.5590 1.0691 1.3881 +62833TIP3 OH298561 9.287 5.543 14.209 -0.2821 -0.2479 -0.1765 +62833TIP3 H198562 9.321 5.633 14.213 -1.3287 0.2178 -1.0409 +62833TIP3 H298563 9.346 5.498 14.149 -1.1807 0.5709 -1.7366 +62834TIP3 OH298564 4.945 8.442 9.036 0.1410 0.5831 -0.3277 +62834TIP3 H198565 5.023 8.403 9.076 0.1202 1.4871 0.6240 +62834TIP3 H298566 4.953 8.420 8.943 0.6818 -0.7377 0.0046 +62835TIP3 OH298567 4.255 0.999 13.150 -0.1037 -0.0591 0.0672 +62835TIP3 H198568 4.256 1.006 13.055 -3.1936 0.6844 -0.0288 +62835TIP3 H298569 4.235 0.907 13.167 2.8712 -0.7816 0.1666 +62836TIP3 OH298570 9.552 2.960 12.167 0.0093 0.3191 -0.4898 +62836TIP3 H198571 9.578 2.980 12.077 -0.4382 0.2325 -0.6428 +62836TIP3 H298572 9.595 2.877 12.187 0.3068 0.4624 -0.5379 +62837TIP3 OH298573 7.986 5.272 13.669 0.0588 -0.1083 -0.0168 +62837TIP3 H198574 8.041 5.337 13.625 1.6320 -1.7484 -0.5630 +62837TIP3 H298575 8.037 5.245 13.745 -0.4674 -0.8801 0.0755 +62838TIP3 OH298576 4.757 6.314 15.597 -0.0686 -0.2561 0.1206 +62838TIP3 H198577 4.695 6.387 15.603 1.5913 1.1032 1.8981 +62838TIP3 H298578 4.721 6.247 15.655 0.0060 0.4338 0.9728 +62839TIP3 OH298579 5.268 5.699 12.384 0.5957 -0.0458 0.4086 +62839TIP3 H198580 5.337 5.693 12.450 0.4019 -1.7451 0.4914 +62839TIP3 H298581 5.193 5.735 12.431 0.7471 -0.3340 0.8741 +62840TIP3 OH298582 7.919 1.714 12.650 -0.0238 0.1559 0.2136 +62840TIP3 H198583 7.825 1.697 12.646 0.1209 -0.4528 -0.9289 +62840TIP3 H298584 7.941 1.749 12.563 1.0608 -1.1055 -0.0487 +62841TIP3 OH298585 6.631 7.087 14.240 -0.2325 0.8083 -0.2854 +62841TIP3 H198586 6.717 7.050 14.221 -1.4208 -3.1311 0.9798 +62841TIP3 H298587 6.574 7.052 14.172 -1.4261 0.4638 0.8433 +62842TIP3 OH298588 4.723 8.650 12.953 -0.2996 0.1739 0.2018 +62842TIP3 H198589 4.698 8.713 12.885 -0.5214 0.3401 0.4393 +62842TIP3 H298590 4.721 8.700 13.034 0.7137 0.1743 0.2445 +62843TIP3 OH298591 9.174 6.301 14.203 0.3772 0.4772 -0.3340 +62843TIP3 H198592 9.084 6.274 14.184 0.5360 0.1628 -0.6653 +62843TIP3 H298593 9.191 6.269 14.291 1.2441 -2.4208 -1.4373 +62844TIP3 OH298594 8.657 3.327 8.948 0.4310 -0.0958 -0.1553 +62844TIP3 H198595 8.641 3.371 9.032 0.4452 1.9185 -1.1539 +62844TIP3 H298596 8.724 3.381 8.905 0.8453 -1.4175 -1.2384 +62845TIP3 OH298597 5.660 3.374 12.568 -0.1889 0.4563 0.6946 +62845TIP3 H198598 5.702 3.307 12.515 -0.2757 0.1737 0.9849 +62845TIP3 H298599 5.625 3.436 12.504 -1.9421 -0.8549 0.3123 +62846TIP3 OH298600 0.075 5.492 13.340 -0.0272 -0.0119 0.0180 +62846TIP3 H198601 0.032 5.568 13.379 -1.2950 -1.3360 1.2874 +62846TIP3 H298602 0.008 5.424 13.337 0.9582 -0.9889 -1.4713 +62847TIP3 OH298603 3.450 4.317 8.956 0.7877 -0.4606 0.1380 +62847TIP3 H198604 3.478 4.331 9.046 1.0112 0.7278 -0.1014 +62847TIP3 H298605 3.417 4.402 8.927 -0.3740 -1.1255 -0.5317 +62848TIP3 OH298606 3.634 2.501 13.462 -0.0420 0.4010 0.2169 +62848TIP3 H198607 3.639 2.415 13.504 -1.3446 -0.1462 -0.6828 +62848TIP3 H298608 3.695 2.555 13.511 0.6332 -0.9790 0.9509 +62849TIP3 OH298609 4.427 5.245 13.312 0.3461 0.1351 -0.3095 +62849TIP3 H198610 4.381 5.217 13.233 -0.5783 2.7915 -0.8150 +62849TIP3 H298611 4.365 5.301 13.358 1.9494 1.2623 0.6177 +62850TIP3 OH298612 7.481 2.403 14.821 0.0715 -0.0842 0.1507 +62850TIP3 H198613 7.537 2.405 14.743 -0.1491 2.2494 -0.0107 +62850TIP3 H298614 7.543 2.403 14.894 0.2838 -0.0736 -0.0259 +62851TIP3 OH298615 10.178 8.247 13.705 -0.5425 -0.1730 -0.5787 +62851TIP3 H198616 10.264 8.206 13.721 -1.0865 -0.8892 0.6595 +62851TIP3 H298617 10.126 8.224 13.782 -2.3776 -1.1402 -2.0232 +62852TIP3 OH298618 4.440 3.841 13.283 0.0375 -1.1997 -0.3751 +62852TIP3 H198619 4.492 3.870 13.358 -0.4384 0.0165 -0.5013 +62852TIP3 H298620 4.498 3.780 13.237 0.8744 -0.8411 0.1721 +62853TIP3 OH298621 4.783 10.854 13.791 -0.2127 0.2714 -0.2281 +62853TIP3 H198622 4.782 10.840 13.886 2.0762 1.3349 0.0243 +62853TIP3 H298623 4.697 10.891 13.771 -1.8800 -2.6409 0.9063 +62854TIP3 OH298624 8.683 0.828 10.344 -0.0303 0.2285 -0.3931 +62854TIP3 H198625 8.719 0.916 10.329 -1.8112 1.3097 1.2432 +62854TIP3 H298626 8.604 0.825 10.291 0.4201 -0.7289 -1.0487 +62855TIP3 OH298627 0.625 5.794 8.530 -0.4076 0.0405 0.0781 +62855TIP3 H198628 0.556 5.858 8.547 -0.3454 0.4361 -1.1146 +62855TIP3 H298629 0.659 5.772 8.617 -0.7459 1.2716 0.5402 +62856TIP3 OH298630 0.806 1.030 8.023 -0.2574 0.2902 -0.0576 +62856TIP3 H198631 0.797 1.047 8.117 -1.1699 0.0790 -0.0899 +62856TIP3 H298632 0.897 1.003 8.012 -0.1915 0.1170 0.8071 +62857TIP3 OH298633 8.368 5.579 12.742 -0.5957 -0.3211 0.2429 +62857TIP3 H198634 8.379 5.573 12.647 1.2928 -1.2639 0.4808 +62857TIP3 H298635 8.364 5.673 12.759 -0.9574 -0.1380 -0.7685 +62858TIP3 OH298636 7.411 7.736 12.597 0.0677 0.7546 0.5483 +62858TIP3 H198637 7.356 7.680 12.652 1.4336 0.9022 2.1450 +62858TIP3 H298638 7.498 7.696 12.601 0.2537 0.8559 -1.4473 +62859TIP3 OH298639 5.966 11.402 14.485 -0.3564 -0.8790 0.3615 +62859TIP3 H198640 6.003 11.321 14.520 1.1066 -0.7470 -0.8031 +62859TIP3 H298641 6.036 11.466 14.493 -1.8359 0.6086 2.2472 +62860TIP3 OH298642 6.925 5.779 15.610 -0.6296 0.5193 -0.4365 +62860TIP3 H198643 6.996 5.806 15.668 -1.3997 1.5234 0.0746 +62860TIP3 H298644 6.854 5.841 15.628 -0.9412 0.7937 -2.3793 +62861TIP3 OH298645 9.317 3.786 11.916 0.2189 -0.6567 0.1616 +62861TIP3 H198646 9.402 3.828 11.931 -0.5072 0.4207 1.5246 +62861TIP3 H298647 9.258 3.859 11.896 -0.7266 -1.1887 0.9092 +62862TIP3 OH298648 4.957 5.325 13.823 -0.3873 -0.2116 -0.2919 +62862TIP3 H198649 5.051 5.336 13.835 -0.1617 -0.3954 -1.7275 +62862TIP3 H298650 4.948 5.246 13.770 -1.3518 -0.2360 -0.1119 +62863TIP3 OH298651 6.519 0.346 12.413 0.0975 0.0790 -0.6420 +62863TIP3 H198652 6.571 0.281 12.459 0.2937 0.5419 -0.2012 +62863TIP3 H298653 6.566 0.361 12.331 1.0018 0.9573 0.0279 +62864TIP3 OH298654 3.923 1.688 10.264 0.1627 0.3916 0.0669 +62864TIP3 H198655 3.974 1.724 10.337 0.5940 -2.9981 1.6220 +62864TIP3 H298656 3.982 1.693 10.189 0.2570 2.5786 0.2244 +62865TIP3 OH298657 0.450 8.107 10.275 -0.0769 0.0072 0.0111 +62865TIP3 H198658 0.433 8.050 10.349 -2.6148 1.4732 0.6825 +62865TIP3 H298659 0.519 8.166 10.305 -1.1216 0.6200 1.2982 +62866TIP3 OH298660 9.204 7.453 14.711 -0.2255 0.0953 -0.0043 +62866TIP3 H198661 9.118 7.489 14.690 -1.9637 -2.0414 2.7434 +62866TIP3 H298662 9.244 7.517 14.769 -1.0662 -0.0064 0.7045 +62867TIP3 OH298663 7.078 5.120 15.601 -0.2070 -0.5408 0.4932 +62867TIP3 H198664 7.128 5.199 15.583 -0.6570 0.1416 2.0951 +62867TIP3 H298665 7.055 5.126 15.694 -1.3437 -1.9274 0.3417 +62868TIP3 OH298666 6.733 5.731 11.985 -0.0337 0.7556 0.0041 +62868TIP3 H198667 6.658 5.756 12.039 -0.2390 1.1300 -0.4434 +62868TIP3 H298668 6.748 5.639 12.006 -1.0011 0.5045 -0.3497 +62869TIP3 OH298669 5.694 8.842 14.029 0.2088 0.8539 -0.6632 +62869TIP3 H198670 5.737 8.834 13.945 0.6005 1.4475 -0.5293 +62869TIP3 H298671 5.684 8.752 14.061 3.1280 0.7309 0.1973 +62870TIP3 OH298672 10.873 7.473 13.918 0.3064 0.1365 -0.2370 +62870TIP3 H198673 10.802 7.535 13.936 0.3727 -0.0118 0.5538 +62870TIP3 H298674 10.840 7.389 13.950 1.2039 0.2371 1.0248 +62871TIP3 OH298675 9.780 9.254 14.620 -0.3478 0.1302 -0.0615 +62871TIP3 H198676 9.707 9.222 14.674 0.2124 -0.0086 0.6147 +62871TIP3 H298677 9.761 9.347 14.606 0.0451 0.4195 1.2602 +62872TIP3 OH298678 3.891 5.281 14.815 -0.2869 -0.7000 0.4460 +62872TIP3 H198679 3.857 5.318 14.896 0.1597 -0.7177 0.6451 +62872TIP3 H298680 3.984 5.305 14.815 -0.2179 -0.9546 0.0849 +62873TIP3 OH298681 3.711 6.629 14.505 -0.0228 0.0709 -0.1505 +62873TIP3 H198682 3.727 6.601 14.415 1.9378 -0.4796 0.3293 +62873TIP3 H298683 3.746 6.559 14.559 -1.1375 0.4085 1.0738 +62874TIP3 OH298684 4.050 3.346 12.206 -0.3701 -1.1306 -0.0269 +62874TIP3 H198685 4.113 3.364 12.276 -0.1100 -1.2456 -0.2299 +62874TIP3 H298686 4.104 3.335 12.127 -0.4573 -3.1608 0.1322 +62875TIP3 OH298687 8.567 4.516 10.007 0.2413 0.1600 -0.1146 +62875TIP3 H198688 8.620 4.509 10.086 -0.7200 0.0402 0.5437 +62875TIP3 H298689 8.598 4.446 9.950 2.0055 1.1953 -0.5300 +62876TIP3 OH298690 9.961 0.970 13.203 -0.0636 -0.6256 0.2873 +62876TIP3 H198691 9.881 0.920 13.220 -0.2300 -0.9130 -1.1593 +62876TIP3 H298692 9.965 1.035 13.273 -1.7029 -0.4471 0.2426 +62877TIP3 OH298693 4.246 8.431 9.301 0.5445 -0.0781 -0.0334 +62877TIP3 H198694 4.156 8.402 9.310 1.2304 -1.8343 1.9521 +62877TIP3 H298695 4.296 8.351 9.286 1.9557 0.6513 0.5421 +62878TIP3 OH298696 8.728 9.730 13.327 -0.0004 -0.0556 -0.3020 +62878TIP3 H198697 8.664 9.801 13.334 -0.3671 -0.3868 -0.2630 +62878TIP3 H298698 8.716 9.679 13.407 -0.0830 -0.4412 -0.5528 +62879TIP3 OH298699 5.351 4.909 15.677 -0.4743 0.3623 -0.1206 +62879TIP3 H198700 5.286 4.839 15.687 -0.7913 0.6652 -0.0342 +62879TIP3 H298701 5.328 4.972 15.745 0.3695 0.1226 0.4007 +62880TIP3 OH298702 6.961 3.408 11.279 0.0139 0.0004 0.2866 +62880TIP3 H198703 7.001 3.418 11.193 -2.0985 0.8868 -0.6613 +62880TIP3 H298704 6.868 3.423 11.264 -0.4913 -0.4231 2.6376 +62881TIP3 OH298705 7.768 3.607 14.140 -0.3888 0.5937 -0.1149 +62881TIP3 H198706 7.772 3.587 14.047 -1.2613 -1.0477 0.1700 +62881TIP3 H298707 7.835 3.551 14.180 -1.5662 -0.4488 0.4789 +62882TIP3 OH298708 2.713 6.770 10.290 0.2118 0.5125 -0.5138 +62882TIP3 H198709 2.700 6.705 10.220 1.2795 -0.0798 -0.1856 +62882TIP3 H298710 2.736 6.718 10.367 -0.6858 1.1796 0.2222 +62883TIP3 OH298711 0.656 9.571 10.812 0.1675 0.1793 -0.0097 +62883TIP3 H198712 0.589 9.624 10.769 0.0104 0.3127 0.3954 +62883TIP3 H298713 0.671 9.498 10.752 1.5171 1.4793 -1.3229 +62884TIP3 OH298714 10.663 9.689 10.497 -0.4775 -0.2179 0.1052 +62884TIP3 H198715 10.717 9.612 10.514 -0.4177 -0.5378 -1.4316 +62884TIP3 H298716 10.722 9.751 10.454 -0.6310 0.5398 0.9466 +62885TIP3 OH298717 5.661 8.572 15.252 -0.1336 0.1062 0.0782 +62885TIP3 H198718 5.725 8.506 15.276 1.0608 1.2477 0.1793 +62885TIP3 H298719 5.699 8.617 15.176 -0.8209 0.7795 0.1118 +62886TIP3 OH298720 7.143 8.088 8.674 0.0754 0.2246 0.4699 +62886TIP3 H198721 7.229 8.130 8.676 -0.4864 1.5657 -1.0879 +62886TIP3 H298722 7.084 8.156 8.642 -1.2395 -1.1928 -0.2446 +62887TIP3 OH298723 0.376 0.101 14.166 0.1226 0.1011 -0.6868 +62887TIP3 H198724 0.389 0.048 14.245 -1.5854 -0.9563 -1.0587 +62887TIP3 H298725 0.299 0.063 14.124 0.1707 1.5111 -2.1579 +62888TIP3 OH298726 0.466 10.248 12.878 -0.6717 -0.4353 0.1657 +62888TIP3 H198727 0.444 10.284 12.792 0.8236 0.7995 0.2643 +62888TIP3 H298728 0.418 10.303 12.940 -0.7478 -0.5239 0.1866 +62889TIP3 OH298729 8.362 6.177 8.139 -0.7467 0.6861 0.2419 +62889TIP3 H198730 8.343 6.262 8.100 -0.8039 0.0463 -1.2007 +62889TIP3 H298731 8.458 6.173 8.142 -0.6768 0.0477 -1.5404 +62890TIP3 OH298732 0.411 1.374 13.760 -0.0796 -0.1103 0.5833 +62890TIP3 H198733 0.429 1.366 13.854 -0.3318 1.0493 0.7386 +62890TIP3 H298734 0.497 1.378 13.719 0.0488 -1.3907 0.6664 +62891TIP3 OH298735 7.271 5.185 11.514 -0.1235 -0.8767 -0.0839 +62891TIP3 H198736 7.222 5.265 11.495 0.1191 -0.6023 0.4267 +62891TIP3 H298737 7.229 5.150 11.592 -0.2416 -1.2636 -0.3177 +62892TIP3 OH298738 0.940 8.107 14.214 0.6123 -0.0241 -0.6309 +62892TIP3 H198739 0.924 8.149 14.298 0.6608 2.0247 -1.5725 +62892TIP3 H298740 0.855 8.106 14.170 0.4978 -1.4650 -0.4328 +62893TIP3 OH298741 7.920 2.337 10.147 0.0929 -0.6679 -0.2351 +62893TIP3 H198742 7.936 2.418 10.195 0.7430 -0.8351 -0.1677 +62893TIP3 H298743 7.913 2.364 10.055 -1.6011 -0.2860 -0.0250 +62894TIP3 OH298744 5.626 5.998 15.429 0.7838 -0.0122 -0.1386 +62894TIP3 H198745 5.620 5.903 15.413 1.7487 0.0871 -1.1826 +62894TIP3 H298746 5.649 6.005 15.521 1.2908 -0.8137 -0.1948 +62895TIP3 OH298747 6.230 8.516 14.420 0.1250 0.1325 0.0012 +62895TIP3 H198748 6.214 8.596 14.471 1.6796 0.4830 -0.0081 +62895TIP3 H298749 6.163 8.455 14.450 -1.3231 1.5399 -0.2423 +62896TIP3 OH298750 0.657 6.258 9.145 -0.0348 0.2543 0.2495 +62896TIP3 H198751 0.616 6.327 9.093 -1.2721 -0.5161 0.1722 +62896TIP3 H298752 0.744 6.247 9.106 -0.9420 -0.3599 -1.7198 +62897TIP3 OH298753 8.321 10.043 14.117 0.4410 0.0087 0.5427 +62897TIP3 H198754 8.290 9.956 14.090 -1.2964 0.0710 2.0939 +62897TIP3 H298755 8.342 10.088 14.036 -2.0019 -0.6749 -0.5505 +62898TIP3 OH298756 9.636 4.732 13.467 0.0249 -0.2224 -0.2264 +62898TIP3 H198757 9.671 4.741 13.556 -0.3478 -0.4708 -0.0531 +62898TIP3 H298758 9.649 4.819 13.428 -0.4007 0.0847 0.2911 +62899TIP3 OH298759 8.053 4.764 13.465 0.2204 -0.2092 -0.6943 +62899TIP3 H198760 8.035 4.858 13.471 -0.3036 -0.3763 1.1684 +62899TIP3 H298761 8.025 4.729 13.550 0.6126 -2.0202 -1.2615 +62900TIP3 OH298762 2.993 8.898 10.667 0.1265 -0.4553 0.1465 +62900TIP3 H198763 2.971 8.980 10.622 1.4308 -1.4227 -2.4094 +62900TIP3 H298764 2.928 8.835 10.635 -0.0051 -0.7686 1.0046 +62901TIP3 OH298765 5.240 4.403 12.924 0.1364 -0.0933 -0.5245 +62901TIP3 H198766 5.251 4.410 13.019 -1.0589 0.6123 -0.4245 +62901TIP3 H298767 5.269 4.487 12.890 0.1632 -0.1941 -0.7547 +62902TIP3 OH298768 6.193 9.880 9.173 0.4259 0.1934 0.2470 +62902TIP3 H198769 6.221 9.968 9.197 3.0628 -0.2140 -0.9869 +62902TIP3 H298770 6.142 9.891 9.093 -0.4080 0.6827 0.8288 +62903TIP3 OH298771 7.820 2.667 12.217 -0.3384 0.0345 0.2255 +62903TIP3 H198772 7.731 2.698 12.205 -0.2366 0.0109 -0.6775 +62903TIP3 H298773 7.862 2.680 12.132 -0.1163 -1.9935 -0.0101 +62904TIP3 OH298774 2.481 10.290 8.176 0.1497 0.4586 0.3796 +62904TIP3 H198775 2.479 10.279 8.081 4.5711 0.3237 0.0569 +62904TIP3 H298776 2.523 10.210 8.208 -0.3183 0.9479 2.3541 +62905TIP3 OH298777 11.554 6.211 11.565 -0.1001 0.2551 -0.2711 +62905TIP3 H198778 11.504 6.168 11.636 0.9419 -2.4080 -1.0041 +62905TIP3 H298779 11.645 6.185 11.582 0.1289 -0.7975 -2.7309 +62906TIP3 OH298780 3.880 7.530 9.430 0.4691 -0.0884 -0.2372 +62906TIP3 H198781 3.826 7.477 9.488 0.6963 -0.9523 -0.8003 +62906TIP3 H298782 3.901 7.472 9.357 0.7057 0.7842 -0.8790 +62907TIP3 OH298783 10.271 8.434 7.557 0.0396 -0.4684 -0.4298 +62907TIP3 H198784 10.337 8.469 7.496 -0.6104 -0.4143 -1.1206 +62907TIP3 H298785 10.230 8.362 7.509 -0.1913 -0.6992 0.1107 +62908TIP3 OH298786 3.078 2.083 7.399 0.8313 -0.3854 0.2339 +62908TIP3 H198787 3.102 2.151 7.462 -0.1086 0.8645 -0.7002 +62908TIP3 H298788 3.115 2.113 7.316 0.9518 -1.3539 -0.0774 +62909TIP3 OH298789 1.909 9.518 11.419 -0.4247 -0.1632 -0.3981 +62909TIP3 H198790 1.856 9.474 11.352 -1.4623 1.7400 -0.8962 +62909TIP3 H298791 1.893 9.611 11.405 -0.8216 0.3217 2.6257 +62910TIP3 OH298792 7.277 9.412 10.508 0.6325 0.4184 0.2793 +62910TIP3 H198793 7.308 9.325 10.483 -0.7371 0.2898 -1.1221 +62910TIP3 H298794 7.190 9.396 10.544 0.2104 1.2321 -0.3592 +62911TIP3 OH298795 9.791 9.705 13.409 -0.2152 -0.0838 0.0975 +62911TIP3 H198796 9.840 9.741 13.335 0.8547 -0.5238 0.5679 +62911TIP3 H298797 9.710 9.673 13.371 -0.1479 0.6710 -0.7075 +62912TIP3 OH298798 5.658 2.824 10.546 0.1713 -0.5731 0.1389 +62912TIP3 H198799 5.732 2.764 10.557 1.5529 1.1292 0.4408 +62912TIP3 H298800 5.697 2.907 10.520 -1.8189 -0.1748 -1.9094 +62913TIP3 OH298801 6.843 0.262 11.062 0.3932 -0.0162 -0.5873 +62913TIP3 H198802 6.849 0.216 11.146 1.3514 -0.8037 -1.0690 +62913TIP3 H298803 6.750 0.280 11.051 0.2594 0.2447 0.7139 +62914TIP3 OH298804 1.831 0.833 10.799 -0.0058 -0.3701 0.2175 +62914TIP3 H198805 1.781 0.853 10.720 0.3626 -0.4752 -0.0489 +62914TIP3 H298806 1.880 0.913 10.817 1.1306 -0.8496 -0.5926 +62915TIP3 OH298807 10.264 10.115 15.074 0.4453 -0.1031 0.0376 +62915TIP3 H198808 10.205 10.054 15.029 -1.3250 -0.5685 2.7511 +62915TIP3 H298809 10.312 10.158 15.003 -1.4278 -1.4501 -2.2137 +62916TIP3 OH298810 5.967 9.056 9.717 -0.3060 0.0951 -0.1580 +62916TIP3 H198811 5.954 9.149 9.733 -0.7101 0.0520 -0.2207 +62916TIP3 H298812 6.042 9.032 9.772 -0.5865 0.3281 0.3342 +62917TIP3 OH298813 10.614 1.598 14.558 0.0549 0.1502 0.1285 +62917TIP3 H198814 10.656 1.536 14.618 0.2013 0.8717 0.7800 +62917TIP3 H298815 10.522 1.599 14.586 0.3669 1.4509 1.2007 +62918TIP3 OH298816 0.569 4.342 10.242 0.3566 -0.0083 0.8281 +62918TIP3 H198817 0.538 4.433 10.242 -1.9968 -0.7381 1.3804 +62918TIP3 H298818 0.525 4.302 10.167 -0.9759 -1.3554 2.2555 +62919TIP3 OH298819 11.538 1.630 7.580 -0.0057 0.1774 -0.5144 +62919TIP3 H198820 11.554 1.560 7.517 -4.7277 -1.5754 -0.1823 +62919TIP3 H298821 11.514 1.706 7.527 0.1410 0.0048 -0.8270 +62920TIP3 OH298822 10.867 4.484 7.573 -0.0441 -0.4965 -0.3498 +62920TIP3 H198823 10.822 4.403 7.547 0.9416 -0.6301 -1.7579 +62920TIP3 H298824 10.823 4.553 7.523 -0.9673 -0.0888 0.9436 +62921TIP3 OH298825 9.035 5.910 9.816 0.1962 -0.2381 -0.2248 +62921TIP3 H198826 8.986 5.835 9.848 0.3592 -0.0300 0.5302 +62921TIP3 H298827 9.077 5.879 9.736 -0.1737 -0.7817 -0.2119 +62922TIP3 OH298828 8.508 5.405 15.194 -0.0183 -0.1914 0.5939 +62922TIP3 H198829 8.547 5.493 15.189 -0.1481 -0.1876 -0.7648 +62922TIP3 H298830 8.507 5.384 15.288 -0.4990 1.4820 0.9916 +62923TIP3 OH298831 8.100 7.512 9.097 -0.1443 -0.2751 0.7603 +62923TIP3 H198832 8.043 7.460 9.041 -2.2419 0.5916 1.9515 +62923TIP3 H298833 8.151 7.566 9.037 -1.0790 -0.5833 -0.3389 +62924TIP3 OH298834 1.327 5.871 9.529 -0.0663 -0.2863 -0.0718 +62924TIP3 H198835 1.272 5.944 9.502 0.2695 -0.4499 -1.2262 +62924TIP3 H298836 1.281 5.793 9.499 0.6266 -0.4386 -0.7812 +62925TIP3 OH298837 11.301 7.442 9.700 0.3652 0.3505 0.0251 +62925TIP3 H198838 11.217 7.409 9.734 -0.1640 0.6057 -0.9898 +62925TIP3 H298839 11.305 7.409 9.610 1.7036 -0.2502 0.2773 +62926TIP3 OH298840 9.105 5.415 10.216 0.3335 -0.5778 -0.5791 +62926TIP3 H198841 9.093 5.445 10.306 1.7753 -0.5062 -0.3897 +62926TIP3 H298842 9.061 5.482 10.163 0.4966 0.0220 0.0183 +62927TIP3 OH298843 6.077 11.006 11.325 0.4133 0.4263 0.4396 +62927TIP3 H198844 6.075 10.912 11.343 1.9540 0.5541 1.4554 +62927TIP3 H298845 6.046 11.014 11.235 -1.3004 -0.8806 0.8485 +62928TIP3 OH298846 10.941 4.745 13.998 0.2482 -0.4010 -0.0233 +62928TIP3 H198847 11.026 4.752 14.042 -0.0386 -0.4858 0.5524 +62928TIP3 H298848 10.882 4.799 14.052 -0.3413 -1.3387 0.2903 +62929TIP3 OH298849 8.850 2.097 14.592 0.5218 0.5376 -0.5080 +62929TIP3 H198850 8.861 2.039 14.668 -0.5789 -0.5746 -1.1565 +62929TIP3 H298851 8.795 2.168 14.624 1.0715 0.7276 0.0432 +62930TIP3 OH298852 0.862 11.245 10.262 -0.3653 -0.4154 -0.0511 +62930TIP3 H198853 0.931 11.292 10.309 0.0050 -1.7059 0.7625 +62930TIP3 H298854 0.909 11.193 10.197 -0.5062 -1.4714 0.6542 +62931TIP3 OH298855 7.453 4.317 11.507 -0.2478 0.2248 0.0509 +62931TIP3 H198856 7.489 4.336 11.420 0.7867 0.1821 0.4541 +62931TIP3 H298857 7.502 4.241 11.537 0.6779 1.2867 1.3924 +62932TIP3 OH298858 7.780 6.012 14.177 0.9257 -0.4242 -0.0793 +62932TIP3 H198859 7.874 5.992 14.175 1.0173 -0.3033 1.4735 +62932TIP3 H298860 7.768 6.059 14.260 -0.5078 -0.4439 -0.2572 +62933TIP3 OH298861 7.575 0.829 10.824 0.1640 0.2466 -0.2480 +62933TIP3 H198862 7.486 0.863 10.823 -0.1534 -0.5435 0.3108 +62933TIP3 H298863 7.571 0.748 10.773 0.7741 0.6737 -1.0173 +62934TIP3 OH298864 5.067 3.406 15.150 -0.3781 -0.3555 0.3598 +62934TIP3 H198865 4.994 3.374 15.097 0.1063 -0.0981 -0.4699 +62934TIP3 H298866 5.144 3.363 15.114 -0.0419 -0.1757 0.8566 +62935TIP3 OH298867 7.159 5.957 10.849 0.4002 -0.3671 0.0844 +62935TIP3 H198868 7.168 6.032 10.791 -0.7135 -0.1772 0.1351 +62935TIP3 H298869 7.161 5.881 10.791 1.7183 -0.3187 0.0516 +62936TIP3 OH298870 10.384 7.715 11.984 0.1600 -0.3196 -0.4040 +62936TIP3 H198871 10.419 7.713 12.072 -1.3031 -0.3519 0.2079 +62936TIP3 H298872 10.458 7.742 11.929 0.9937 0.0663 0.8653 +62937TIP3 OH298873 4.685 1.043 13.956 -0.3005 -0.3473 -0.5799 +62937TIP3 H198874 4.694 1.044 14.051 1.8851 -0.5867 -0.7446 +62937TIP3 H298875 4.617 0.978 13.939 -1.4876 0.4648 0.8426 +62938TIP3 OH298876 9.406 0.954 12.242 0.6228 -0.2535 -0.3376 +62938TIP3 H198877 9.391 0.990 12.155 0.6235 -0.8916 -0.6062 +62938TIP3 H298878 9.327 0.978 12.292 -0.3575 -1.6843 -1.1143 +62939TIP3 OH298879 5.939 4.687 14.255 0.2330 0.2897 -0.1164 +62939TIP3 H198880 5.928 4.771 14.210 -1.2379 0.1398 -0.1120 +62939TIP3 H298881 5.902 4.701 14.342 -0.8274 -0.5624 -0.3973 +62940TIP3 OH298882 2.006 11.471 11.751 0.5833 -0.2759 0.2276 +62940TIP3 H198883 1.912 11.454 11.754 0.6448 -0.8698 -0.8779 +62940TIP3 H298884 2.015 11.545 11.690 0.7042 0.9740 1.6824 +62941TIP3 OH298885 1.070 6.876 8.515 0.2836 -0.2968 0.3226 +62941TIP3 H198886 1.098 6.865 8.605 1.2181 -0.0712 0.0770 +62941TIP3 H298887 1.054 6.787 8.483 -0.7767 -0.3369 0.9140 +62942TIP3 OH298888 5.971 5.966 12.896 0.6008 0.2499 -0.1309 +62942TIP3 H198889 5.950 5.951 12.988 1.3830 0.3324 0.0678 +62942TIP3 H298890 5.891 6.005 12.860 -0.3487 -1.4287 0.0723 +62943TIP3 OH298891 4.533 8.854 11.214 -0.3959 -0.1166 -0.5444 +62943TIP3 H198892 4.485 8.878 11.294 0.3444 1.3319 -0.5024 +62943TIP3 H298893 4.619 8.827 11.245 -0.1461 0.3317 -0.8325 +62944TIP3 OH298894 9.580 10.081 8.494 -0.0179 -0.1913 -0.6103 +62944TIP3 H198895 9.565 10.174 8.476 -0.4400 -0.0497 0.4232 +62944TIP3 H298896 9.497 10.050 8.532 0.3008 -0.8597 -0.4419 +62945TIP3 OH298897 0.810 3.412 10.073 0.6140 0.4786 -0.7801 +62945TIP3 H198898 0.806 3.317 10.074 0.0683 0.4962 0.3549 +62945TIP3 H298899 0.789 3.436 9.983 -1.7805 -0.4000 -0.5339 +62946TIP3 OH298900 6.538 2.413 8.862 0.0709 -0.1837 -0.0968 +62946TIP3 H198901 6.494 2.336 8.899 0.5001 -0.4230 -0.0782 +62946TIP3 H298902 6.602 2.438 8.928 0.4440 -0.2630 -0.4260 +62947TIP3 OH298903 6.633 7.951 10.439 0.2303 -0.4752 0.2471 +62947TIP3 H198904 6.563 7.954 10.504 -0.3913 2.1850 -0.4470 +62947TIP3 H298905 6.705 7.906 10.483 -0.8434 -0.4867 2.0682 +62948TIP3 OH298906 2.715 10.681 10.833 -0.2081 0.2018 -0.2022 +62948TIP3 H198907 2.682 10.593 10.855 -0.0217 -0.2190 -1.4801 +62948TIP3 H298908 2.808 10.678 10.855 -0.2656 0.1813 0.0429 +62949TIP3 OH298909 6.812 6.235 12.301 0.8117 0.2408 0.6030 +62949TIP3 H198910 6.901 6.246 12.334 0.8610 1.3558 0.1206 +62949TIP3 H298911 6.760 6.212 12.378 1.3288 0.6215 1.0690 +62950TIP3 OH298912 8.061 2.527 13.453 0.7048 -0.2745 -0.2574 +62950TIP3 H198913 8.047 2.449 13.507 1.4084 -0.8941 -0.9254 +62950TIP3 H298914 7.974 2.563 13.438 0.1510 -1.9778 -1.4236 +62951TIP3 OH298915 9.582 7.889 9.053 -0.8113 -0.3116 -0.5275 +62951TIP3 H198916 9.652 7.859 9.111 -0.1871 -0.8217 -1.5193 +62951TIP3 H298917 9.506 7.837 9.079 -0.3799 -0.9787 -0.5631 +62952TIP3 OH298918 3.895 7.103 9.510 0.3562 -0.1084 0.0342 +62952TIP3 H198919 3.978 7.129 9.469 -0.1021 -0.6477 -1.2820 +62952TIP3 H298920 3.920 7.040 9.578 0.9248 -1.6272 -1.5156 +62953TIP3 OH298921 7.272 9.693 12.201 -0.4825 0.1199 -0.3690 +62953TIP3 H198922 7.236 9.727 12.119 -0.3481 -0.9273 -0.8849 +62953TIP3 H298923 7.241 9.602 12.205 0.0268 -0.0283 0.4273 +62954TIP3 OH298924 4.037 1.158 10.273 0.4387 -0.2360 -0.0372 +62954TIP3 H198925 4.049 1.122 10.361 -0.3180 -1.0926 -0.2607 +62954TIP3 H298926 4.091 1.236 10.270 -0.4818 0.5051 1.6224 +62955TIP3 OH298927 7.447 1.892 11.374 0.1768 0.0152 -0.6375 +62955TIP3 H198928 7.535 1.921 11.350 -0.2205 0.4749 -1.6037 +62955TIP3 H298929 7.430 1.935 11.457 0.6001 0.4916 -0.7860 +62956TIP3 OH298930 4.291 3.491 13.984 -0.7724 -0.0753 -0.1686 +62956TIP3 H198931 4.251 3.550 13.921 0.6587 0.6565 -0.4233 +62956TIP3 H298932 4.308 3.410 13.935 -1.2106 -0.1142 -0.2586 +62957TIP3 OH298933 5.608 11.427 11.496 -0.2760 -0.3512 -0.1068 +62957TIP3 H198934 5.674 11.436 11.565 -2.1607 -0.4986 1.8089 +62957TIP3 H298935 5.598 11.332 11.486 -1.2613 -0.3448 0.7138 +62958TIP3 OH298936 8.562 8.675 15.708 0.0911 -0.1814 0.3428 +62958TIP3 H198937 8.567 8.771 15.704 -0.5076 -0.1515 0.2342 +62958TIP3 H298938 8.505 8.651 15.635 0.9001 -0.6894 -0.1389 +62959TIP3 OH298939 8.097 6.498 10.395 0.3995 0.1266 -0.2849 +62959TIP3 H198940 8.145 6.566 10.349 0.3542 1.0589 0.9664 +62959TIP3 H298941 8.162 6.432 10.417 0.6219 0.1951 -0.7459 +62960TIP3 OH298942 10.411 10.308 9.086 -0.4139 -0.2982 -0.5048 +62960TIP3 H198943 10.358 10.238 9.122 -1.7822 0.8597 -0.1983 +62960TIP3 H298944 10.424 10.369 9.158 -1.0496 0.8003 -1.2864 +62961TIP3 OH298945 4.803 8.527 7.600 0.1060 0.0289 0.1371 +62961TIP3 H198946 4.805 8.600 7.662 -1.3296 -1.2815 1.8514 +62961TIP3 H298947 4.789 8.450 7.655 -1.4408 -1.1982 -1.8335 +62962TIP3 OH298948 5.796 0.338 11.056 0.3558 -0.1854 -0.3771 +62962TIP3 H198949 5.779 0.406 11.122 0.8281 1.2321 -1.6777 +62962TIP3 H298950 5.783 0.255 11.104 0.1350 0.7918 1.3438 +62963TIP3 OH298951 11.553 5.214 8.686 -0.1766 -0.1697 -0.3891 +62963TIP3 H198952 11.624 5.248 8.741 -0.4376 1.6922 -1.1298 +62963TIP3 H298953 11.473 5.235 8.734 -0.2988 -0.7264 -0.3484 +62964TIP3 OH298954 1.084 10.219 8.738 -0.2315 0.2345 0.1112 +62964TIP3 H198955 1.083 10.124 8.743 -2.0715 0.1523 -1.0289 +62964TIP3 H298956 1.081 10.248 8.829 0.4709 -0.7750 0.4787 +62965TIP3 OH298957 9.900 3.303 11.271 -0.2798 -0.4672 -0.1368 +62965TIP3 H198958 9.888 3.308 11.366 0.0250 0.8847 -0.1416 +62965TIP3 H298959 9.818 3.339 11.236 -0.2320 -0.5887 -0.3703 +62966TIP3 OH298960 8.014 10.981 9.701 -0.5037 -0.5096 -0.3992 +62966TIP3 H198961 7.952 11.002 9.770 0.6298 3.1537 -0.2577 +62966TIP3 H298962 7.961 10.942 9.632 -2.4437 -0.1371 0.8047 +62967TIP3 OH298963 7.426 7.247 12.014 0.2422 -0.8637 0.3800 +62967TIP3 H198964 7.389 7.332 12.039 1.0532 -0.2686 -0.3537 +62967TIP3 H298965 7.354 7.185 12.025 -0.3232 -0.1057 1.0712 +62968TIP3 OH298966 6.863 10.988 9.361 -0.1304 -0.0780 -0.2461 +62968TIP3 H198967 6.941 10.941 9.390 -0.1876 0.3351 0.5861 +62968TIP3 H298968 6.824 10.931 9.295 0.4334 -0.6594 -0.0836 +62969TIP3 OH298969 11.225 4.483 14.651 0.1066 0.0556 0.4700 +62969TIP3 H198970 11.208 4.436 14.733 -0.7165 2.4011 1.7499 +62969TIP3 H298971 11.314 4.517 14.662 -0.1716 0.7554 0.6302 +62970TIP3 OH298972 5.240 0.045 9.839 -0.3813 -0.2199 1.1778 +62970TIP3 H198973 5.294 0.124 9.847 2.6047 -1.8213 -1.0867 +62970TIP3 H298974 5.177 0.066 9.770 0.5583 0.1209 0.4037 +62971TIP3 OH298975 7.288 3.918 11.542 0.5499 0.3963 -0.3104 +62971TIP3 H198976 7.371 3.967 11.542 0.8938 -0.1814 -0.3424 +62971TIP3 H298977 7.236 3.960 11.611 1.4959 -0.2684 0.8512 +62972TIP3 OH298978 6.664 5.468 9.496 0.1392 0.7414 -0.7072 +62972TIP3 H198979 6.699 5.556 9.510 -0.0962 0.6993 0.2142 +62972TIP3 H298980 6.588 5.482 9.439 -0.2491 1.2121 -0.0858 +62973TIP3 OH298981 6.418 4.593 12.802 -0.0707 -0.3767 -0.0761 +62973TIP3 H198982 6.386 4.637 12.881 0.4814 3.2756 -1.6980 +62973TIP3 H298983 6.486 4.534 12.834 -2.2572 -1.7484 2.4624 +62974TIP3 OH298984 7.249 7.433 13.045 0.0073 -0.3792 -0.9026 +62974TIP3 H198985 7.339 7.453 13.023 -0.0689 -0.0597 -0.9246 +62974TIP3 H298986 7.209 7.404 12.962 -0.1948 0.5145 -1.1266 +62975TIP3 OH298987 8.682 3.790 11.909 0.6620 0.4627 0.5032 +62975TIP3 H198988 8.633 3.767 11.830 -0.0833 0.8497 0.8331 +62975TIP3 H298989 8.642 3.736 11.978 0.1954 1.3135 0.9133 +62976TIP3 OH298990 11.230 3.725 8.460 -0.5200 -0.0580 0.1750 +62976TIP3 H198991 11.168 3.775 8.513 -0.5921 0.1979 -0.1507 +62976TIP3 H298992 11.235 3.639 8.503 1.3754 0.9397 2.1257 +62977TIP3 OH298993 0.907 1.823 13.810 0.1410 0.2401 -0.2293 +62977TIP3 H198994 0.912 1.799 13.903 -0.9383 0.8933 0.0193 +62977TIP3 H298995 0.893 1.918 13.811 0.1908 0.2599 -1.0639 +62978TIP3 OH298996 4.394 9.299 13.822 0.1576 -0.1555 0.1098 +62978TIP3 H198997 4.350 9.327 13.902 0.6927 1.8326 -0.2409 +62978TIP3 H298998 4.450 9.226 13.850 -0.3588 -0.1009 1.3499 +62979TIP3 OH298999 10.391 4.081 11.504 0.0734 0.3461 0.0524 +62979TIP3 H199000 10.478 4.058 11.471 -0.3568 0.4808 -1.2555 +62979TIP3 H299001 10.405 4.161 11.556 0.5647 1.1220 -1.2266 +62980TIP3 OH299002 8.438 2.825 11.356 -0.2192 -0.0015 0.2208 +62980TIP3 H199003 8.471 2.780 11.277 0.0860 -1.8851 1.3505 +62980TIP3 H299004 8.490 2.788 11.427 -1.2508 0.8444 1.4460 +62981TIP3 OH299005 6.208 3.142 14.405 0.4101 0.1330 0.4811 +62981TIP3 H199006 6.219 3.217 14.464 0.1299 -0.6516 1.5547 +62981TIP3 H299007 6.235 3.175 14.320 3.7331 0.4788 1.5275 +62982TIP3 OH299008 11.008 6.780 10.292 0.3884 0.2909 0.0074 +62982TIP3 H199009 10.948 6.759 10.221 1.2344 -1.6896 -0.1699 +62982TIP3 H299010 10.970 6.738 10.369 0.6621 0.4782 0.2454 +62983TIP3 OH299011 3.495 5.243 12.628 -0.6956 -0.4180 -0.6814 +62983TIP3 H199012 3.509 5.243 12.722 -0.5754 0.3502 -0.6941 +62983TIP3 H299013 3.582 5.243 12.590 -0.7317 -1.6974 -0.8142 +62984TIP3 OH299014 5.333 1.577 9.737 0.0431 -0.0136 -0.0515 +62984TIP3 H199015 5.311 1.619 9.820 1.2403 -1.1750 0.8813 +62984TIP3 H299016 5.267 1.508 9.728 0.1324 -0.1200 0.1092 +62985TIP3 OH299017 3.177 7.820 13.556 0.0585 0.3461 -0.3062 +62985TIP3 H199018 3.082 7.822 13.545 -0.2620 -0.7347 1.7951 +62985TIP3 H299019 3.204 7.739 13.512 -0.2319 -0.2066 0.5131 +62986TIP3 OH299020 4.388 11.239 8.638 -0.1231 0.3138 0.0024 +62986TIP3 H199021 4.327 11.180 8.681 -1.4225 1.3878 -0.3021 +62986TIP3 H299022 4.355 11.246 8.548 1.8589 -0.9772 -0.9019 +62987TIP3 OH299023 5.513 9.305 11.481 0.0889 -0.1071 -0.0300 +62987TIP3 H199024 5.566 9.367 11.532 -1.0397 -0.6738 1.9364 +62987TIP3 H299025 5.427 9.306 11.524 -1.0487 -0.3737 -2.1718 +62988TIP3 OH299026 9.032 4.030 12.554 0.3179 0.3960 -0.2406 +62988TIP3 H199027 9.084 4.090 12.500 -1.1020 1.8108 -0.1026 +62988TIP3 H299028 9.095 3.994 12.617 1.5781 0.2886 -1.5021 +62989TIP3 OH299029 10.110 8.995 10.551 -0.0443 0.1704 0.0525 +62989TIP3 H199030 10.049 9.046 10.497 0.3855 -0.2671 -0.8596 +62989TIP3 H299031 10.089 8.904 10.532 1.3848 0.0117 -0.8559 +62990TIP3 OH299032 6.988 10.706 10.450 0.8902 -0.2739 -0.2124 +62990TIP3 H199033 6.921 10.774 10.458 0.2696 -0.9355 0.3871 +62990TIP3 H299034 7.038 10.730 10.372 0.4260 0.6398 -0.2383 +62991TIP3 OH299035 1.349 1.075 14.589 0.3487 -0.5487 0.1680 +62991TIP3 H199036 1.361 0.988 14.628 -0.8057 -0.8184 -0.0326 +62991TIP3 H299037 1.336 1.058 14.496 -0.5460 -0.2329 0.2242 +62992TIP3 OH299038 10.502 3.664 11.137 -0.4221 -0.4601 0.1254 +62992TIP3 H199039 10.469 3.753 11.130 -0.9028 -0.7184 -1.3375 +62992TIP3 H299040 10.537 3.658 11.226 0.3283 1.4085 -0.0082 +62993TIP3 OH299041 0.068 1.804 13.945 0.4610 -0.0698 -0.4148 +62993TIP3 H199042 0.023 1.888 13.937 -1.8021 -1.1581 0.0004 +62993TIP3 H299043 0.143 1.811 13.886 -0.3150 1.8144 -1.2661 +62994TIP3 OH299044 5.730 10.392 12.833 -0.6331 -0.0150 -0.0782 +62994TIP3 H199045 5.812 10.401 12.882 -0.9697 -2.3808 1.0470 +62994TIP3 H299046 5.734 10.461 12.768 2.4309 -0.2548 -0.2966 +62995TIP3 OH299047 11.020 0.779 14.895 0.0498 -0.2955 0.1723 +62995TIP3 H199048 11.081 0.849 14.919 1.8831 -1.9804 0.7043 +62995TIP3 H299049 11.074 0.700 14.892 -2.1804 -1.9822 1.0865 +62996TIP3 OH299050 4.382 5.634 7.326 -0.6173 -0.0650 0.0471 +62996TIP3 H199051 4.391 5.703 7.260 0.7531 0.2046 0.4846 +62996TIP3 H299052 4.463 5.638 7.376 -1.4638 -0.5129 1.5284 +62997TIP3 OH299053 4.926 8.420 10.772 -0.0131 -0.0878 0.1078 +62997TIP3 H199054 4.896 8.510 10.766 -0.9198 -0.4393 -1.3323 +62997TIP3 H299055 5.018 8.423 10.744 0.3439 0.5297 1.2731 +62998TIP3 OH299056 7.312 9.018 9.805 -0.3257 0.1758 0.4758 +62998TIP3 H199057 7.393 9.007 9.855 -0.5072 -0.0829 0.7210 +62998TIP3 H299058 7.293 8.930 9.770 -0.4450 0.2567 0.3367 +62999TIP3 OH299059 9.317 7.410 13.464 0.4289 0.5251 0.7630 +62999TIP3 H199060 9.325 7.316 13.482 0.2037 -0.0272 -1.6721 +62999TIP3 H299061 9.379 7.426 13.394 -2.3616 1.2250 -1.7669 +63000TIP3 OH299062 11.002 2.324 10.468 0.6464 -0.5987 0.8307 +63000TIP3 H199063 11.037 2.335 10.380 2.0280 0.8851 1.5198 +63000TIP3 H299064 10.982 2.231 10.475 0.1587 -0.6866 -1.1507 +63001TIP3 OH299065 4.036 8.067 8.717 -0.7649 0.1707 -0.3135 +63001TIP3 H199066 3.978 8.036 8.648 -1.2551 -2.2867 1.1078 +63001TIP3 H299067 4.103 7.999 8.725 0.4948 1.4097 0.2625 +63002TIP3 OH299068 4.216 11.380 13.777 0.3770 0.5594 -0.0503 +63002TIP3 H199069 4.179 11.312 13.834 1.2528 -0.4219 -0.6152 +63002TIP3 H299070 4.262 11.439 13.837 0.4564 0.0942 0.3525 +63003TIP3 OH299071 4.656 1.088 13.138 0.0772 -0.2983 0.1688 +63003TIP3 H199072 4.734 1.080 13.192 -0.5778 -0.2657 1.1388 +63003TIP3 H299073 4.687 1.073 13.049 1.0843 -0.9003 0.6018 +63004TIP3 OH299074 4.765 6.916 12.127 0.0314 0.1881 -0.4846 +63004TIP3 H199075 4.809 6.963 12.197 -1.8257 -0.5630 1.3098 +63004TIP3 H299076 4.811 6.832 12.121 -0.2920 -0.0695 0.4506 +63005TIP3 OH299077 6.740 6.714 11.096 0.5683 -0.4584 -0.0532 +63005TIP3 H199078 6.831 6.729 11.125 0.6670 -1.2055 0.0483 +63005TIP3 H299079 6.747 6.644 11.031 0.0362 -0.7450 0.1864 +63006TIP3 OH299080 9.960 1.286 15.446 0.7463 -0.0551 -0.4804 +63006TIP3 H199081 9.929 1.283 15.537 -0.7099 -0.4452 -0.9504 +63006TIP3 H299082 9.934 1.201 15.409 -0.7287 0.9257 -1.8460 +63007TIP3 OH299083 10.863 7.066 13.672 0.0623 0.4168 0.5804 +63007TIP3 H199084 10.926 7.137 13.688 -0.9256 1.5718 -0.4273 +63007TIP3 H299085 10.835 7.038 13.759 1.3616 0.4196 1.0266 +63008TIP3 OH299086 5.519 1.427 9.276 0.0401 -0.8046 -0.2457 +63008TIP3 H199087 5.594 1.375 9.247 1.0586 0.6168 -0.2499 +63008TIP3 H299088 5.523 1.507 9.224 -1.4068 -0.6331 -0.1328 +63009TIP3 OH299089 5.470 6.312 15.029 -0.5620 -0.7086 -0.0627 +63009TIP3 H199090 5.467 6.224 15.067 -2.5104 0.0365 1.7499 +63009TIP3 H299091 5.533 6.360 15.083 -1.7363 -0.2238 0.9159 +63010TIP3 OH299092 10.872 10.029 13.307 0.1631 0.1832 0.2075 +63010TIP3 H199093 10.802 9.994 13.362 -0.2376 -0.3705 -0.6281 +63010TIP3 H299094 10.934 10.069 13.369 1.1630 -2.8594 1.3537 +63011TIP3 OH299095 9.341 7.663 12.440 -0.7764 -0.0915 -0.2802 +63011TIP3 H199096 9.352 7.733 12.375 -0.8126 1.2299 1.0824 +63011TIP3 H299097 9.250 7.673 12.469 -1.4271 -2.0225 -1.4975 +63012TIP3 OH299098 0.757 2.588 9.527 -0.0193 -0.1775 -0.1748 +63012TIP3 H199099 0.849 2.611 9.539 -0.3577 0.5609 1.2276 +63012TIP3 H299100 0.734 2.622 9.440 1.4024 -1.7396 -1.2276 +63013TIP3 OH299101 1.748 2.402 14.265 -0.0654 0.4521 0.5585 +63013TIP3 H199102 1.716 2.492 14.275 1.5600 1.1763 -0.3968 +63013TIP3 H299103 1.793 2.402 14.181 1.1837 -0.8894 1.1867 +63014TIP3 OH299104 11.487 8.189 11.292 -0.1504 -0.3203 -0.6140 +63014TIP3 H199105 11.474 8.283 11.280 0.0352 0.2923 2.8398 +63014TIP3 H299106 11.533 8.160 11.214 1.1470 2.7801 -1.1074 +63015TIP3 OH299107 9.111 7.460 14.289 0.0509 -0.5060 -0.1128 +63015TIP3 H199108 9.068 7.433 14.208 -1.2671 0.1929 0.3169 +63015TIP3 H299109 9.202 7.433 14.278 0.6429 2.0227 -3.0547 +63016TIP3 OH299110 5.504 9.590 12.750 -0.3222 0.4959 0.3475 +63016TIP3 H199111 5.538 9.501 12.742 -2.5048 -0.6040 2.2130 +63016TIP3 H299112 5.571 9.645 12.708 0.6095 -2.0571 -1.7944 +63017TIP3 OH299113 8.438 6.147 15.190 0.0781 -0.3298 0.0080 +63017TIP3 H199114 8.519 6.191 15.212 -0.1866 0.2657 -0.1912 +63017TIP3 H299115 8.458 6.095 15.112 0.6291 -1.2890 0.7696 +63018TIP3 OH299116 6.930 0.573 13.736 -0.4408 -0.0011 -0.1796 +63018TIP3 H199117 6.892 0.572 13.824 -0.6426 -0.6146 -0.2679 +63018TIP3 H299118 6.918 0.484 13.704 -0.0812 0.1370 -0.7086 +63019TIP3 OH299119 9.459 6.765 8.560 0.5261 0.1611 0.0488 +63019TIP3 H199120 9.375 6.809 8.544 0.3850 0.4711 1.5383 +63019TIP3 H299121 9.524 6.821 8.517 -0.0048 -0.0987 -1.1445 +63020TIP3 OH299122 8.411 9.856 11.007 0.1143 0.4433 -0.0959 +63020TIP3 H199123 8.477 9.866 10.939 -2.9418 -0.6678 -3.5658 +63020TIP3 H299124 8.332 9.895 10.970 -1.9512 -0.9105 2.5218 +63021TIP3 OH299125 8.894 3.534 9.100 0.5418 0.5249 0.6569 +63021TIP3 H199126 8.954 3.585 9.154 1.0180 -0.3959 1.0362 +63021TIP3 H299127 8.929 3.541 9.012 0.6367 0.8106 0.7156 +63022TIP3 OH299128 7.908 4.454 9.057 -0.0490 0.0894 0.0263 +63022TIP3 H199129 7.928 4.537 9.099 0.1834 -0.3709 0.8537 +63022TIP3 H299130 7.838 4.416 9.111 0.2788 -0.5245 0.0242 +63023TIP3 OH299131 1.254 4.129 6.973 -0.0127 0.8538 -0.4989 +63023TIP3 H199132 1.161 4.122 6.956 -0.3188 2.0293 0.5575 +63023TIP3 H299133 1.271 4.223 6.981 0.8838 0.6091 1.0877 +63024TIP3 OH299134 9.652 4.862 11.312 0.0095 -0.3073 0.0888 +63024TIP3 H199135 9.588 4.878 11.241 -0.3357 -0.3514 0.3867 +63024TIP3 H299136 9.699 4.784 11.284 -0.8482 -0.9515 0.4066 +63025TIP3 OH299137 4.655 2.453 12.384 -0.1755 -0.2069 0.7523 +63025TIP3 H199138 4.720 2.524 12.386 0.2769 -0.4711 -1.3783 +63025TIP3 H299139 4.702 2.376 12.416 0.3844 -0.2473 -0.1300 +63026TIP3 OH299140 7.003 7.120 14.229 -0.8466 -0.0924 0.1296 +63026TIP3 H199141 7.037 7.069 14.303 -0.3217 -1.0681 -0.7499 +63026TIP3 H299142 7.034 7.072 14.152 -4.5401 -1.3481 -0.7906 +63027TIP3 OH299143 3.786 1.579 8.135 -0.3979 -0.1741 0.5683 +63027TIP3 H199144 3.812 1.644 8.071 -1.6102 -0.1198 0.1026 +63027TIP3 H299145 3.754 1.629 8.210 -0.6897 -0.2276 0.4816 +63028TIP3 OH299146 9.513 0.054 9.558 -0.1823 -0.1634 0.2350 +63028TIP3 H199147 9.456 0.081 9.486 0.9391 0.2532 -0.5343 +63028TIP3 H299148 9.545 0.137 9.595 1.8482 -0.3417 -0.9660 +63029TIP3 OH299149 8.909 6.148 14.178 -0.3270 0.0332 -0.0480 +63029TIP3 H199150 8.929 6.067 14.225 -0.0046 0.7642 1.1244 +63029TIP3 H299151 8.835 6.186 14.225 -1.7645 -0.4966 -1.7584 +63030TIP3 OH299152 5.516 2.635 14.179 0.4032 -0.1821 -0.0754 +63030TIP3 H199153 5.553 2.661 14.095 0.7368 -0.8104 -0.1246 +63030TIP3 H299154 5.555 2.696 14.242 0.0847 0.3458 -0.3785 +63031TIP3 OH299155 9.354 5.520 12.888 -0.3362 0.0820 0.3675 +63031TIP3 H199156 9.272 5.566 12.905 -1.2293 -1.4065 0.2560 +63031TIP3 H299157 9.362 5.520 12.793 -0.5348 -0.2946 0.3469 +63032TIP3 OH299158 6.000 3.332 11.109 0.1477 -0.1331 -0.1657 +63032TIP3 H199159 6.015 3.410 11.056 -1.1903 -0.0547 -0.4560 +63032TIP3 H299160 6.086 3.311 11.145 0.7226 0.8817 -0.8914 +63033TIP3 OH299161 9.039 2.335 13.834 -0.5154 0.1336 0.6777 +63033TIP3 H199162 9.121 2.321 13.880 -0.5768 -0.4862 0.6095 +63033TIP3 H299163 9.016 2.249 13.799 -1.5734 0.1422 1.3329 +63034TIP3 OH299164 1.671 3.380 15.184 0.0592 0.1565 0.1637 +63034TIP3 H199165 1.727 3.429 15.124 -1.0627 1.7040 0.3293 +63034TIP3 H299166 1.705 3.401 15.271 -0.7321 1.0693 0.2620 +63035TIP3 OH299167 9.695 7.756 8.696 0.0226 0.7834 0.3070 +63035TIP3 H199168 9.762 7.719 8.639 -0.0783 1.7256 -0.4588 +63035TIP3 H299169 9.700 7.704 8.776 0.3388 -0.4193 -0.4589 +63036TIP3 OH299170 3.083 9.918 9.749 -0.3179 -0.0776 0.1839 +63036TIP3 H199171 3.142 9.953 9.682 -2.6114 1.6131 -1.0813 +63036TIP3 H299172 3.054 9.834 9.713 -0.7760 0.3610 -0.4951 +63037TIP3 OH299173 2.754 1.106 13.631 -0.3397 0.1292 0.2764 +63037TIP3 H199174 2.660 1.114 13.617 -0.2958 0.6866 0.2735 +63037TIP3 H299175 2.774 1.170 13.700 0.3707 1.5655 -1.1821 +63038TIP3 OH299176 7.384 6.537 11.282 0.0501 0.1332 -0.3771 +63038TIP3 H199177 7.398 6.461 11.225 0.6286 0.2224 -0.3591 +63038TIP3 H299178 7.290 6.556 11.274 0.0535 -0.0907 -1.0041 +63039TIP3 OH299179 6.328 4.504 13.906 0.2539 -0.2640 -0.3605 +63039TIP3 H199180 6.266 4.576 13.896 -0.2912 -0.9251 -2.1108 +63039TIP3 H299181 6.286 4.445 13.969 -0.5500 -0.3213 -0.9303 +63040TIP3 OH299182 10.586 4.858 7.815 0.0562 -0.5892 0.6935 +63040TIP3 H199183 10.601 4.769 7.849 -1.6789 -1.2962 -0.2503 +63040TIP3 H299184 10.593 4.848 7.720 -2.3286 -0.2527 0.4104 +63041TIP3 OH299185 0.871 8.070 12.581 -0.3225 -0.4399 0.4747 +63041TIP3 H199186 0.858 8.104 12.493 0.7843 0.0202 0.4736 +63041TIP3 H299187 0.785 8.077 12.623 -0.6635 0.1002 -0.3050 +63042TIP3 OH299188 10.774 5.658 12.829 0.2624 0.1487 0.5959 +63042TIP3 H199189 10.850 5.705 12.794 -0.2445 0.6240 0.1291 +63042TIP3 H299190 10.796 5.645 12.921 0.3200 1.5165 0.8036 +63043TIP3 OH299191 4.478 9.180 8.793 -0.1266 -0.1093 0.5973 +63043TIP3 H199192 4.548 9.116 8.782 -1.0636 -1.0388 -0.2067 +63043TIP3 H299193 4.429 9.150 8.869 -0.0520 0.1465 0.7461 +63044TIP3 OH299194 3.054 8.354 12.877 -0.2159 -0.0997 -0.2479 +63044TIP3 H199195 3.099 8.284 12.924 -1.1525 -0.5243 0.0295 +63044TIP3 H299196 3.075 8.433 12.927 2.0511 0.1037 -1.3725 +63045TIP3 OH299197 0.099 2.496 8.759 0.3596 -0.2627 0.5451 +63045TIP3 H199198 0.090 2.441 8.837 2.3520 -0.4757 0.6927 +63045TIP3 H299199 0.101 2.586 8.793 -3.1860 0.0293 0.2780 +63046TIP3 OH299200 10.342 3.994 12.038 -0.6040 -0.2262 0.3352 +63046TIP3 H199201 10.329 4.068 11.979 -0.7324 0.3557 1.0777 +63046TIP3 H299202 10.430 3.962 12.017 -0.3745 0.4090 0.3007 +63047TIP3 OH299203 0.736 5.895 8.996 0.0994 0.0335 -0.0224 +63047TIP3 H199204 0.810 5.935 8.950 0.6485 -1.4105 -0.4578 +63047TIP3 H299205 0.666 5.959 8.989 0.8314 0.7636 -0.9911 +63048TIP3 OH299206 5.224 2.861 10.175 -0.1669 0.2179 0.5650 +63048TIP3 H199207 5.174 2.846 10.256 0.6765 0.8875 1.2316 +63048TIP3 H299208 5.261 2.776 10.153 -1.9099 -0.3910 -0.1762 +63049TIP3 OH299209 10.401 10.696 10.222 -1.0880 0.1059 -0.2951 +63049TIP3 H199210 10.495 10.677 10.218 -0.8823 1.1582 -0.8883 +63049TIP3 H299211 10.370 10.679 10.133 -1.8950 -2.1575 0.3304 +63050TIP3 OH299212 2.318 0.118 12.065 -0.5292 0.2585 -0.5856 +63050TIP3 H199213 2.282 0.206 12.075 1.5651 1.4064 -2.3416 +63050TIP3 H299214 2.359 0.100 12.150 0.3070 1.6308 -0.6625 +63051TIP3 OH299215 10.381 1.761 14.828 -0.1204 -0.7583 -0.2610 +63051TIP3 H199216 10.300 1.807 14.848 -0.3650 -1.8687 1.4922 +63051TIP3 H299217 10.352 1.676 14.793 0.3082 -0.4799 -1.3277 +63052TIP3 OH299218 0.466 3.435 9.876 0.0175 -0.2300 0.5213 +63052TIP3 H199219 0.414 3.375 9.822 2.6647 -1.2235 -1.1141 +63052TIP3 H299220 0.469 3.392 9.962 0.2644 -1.4892 -0.0881 +63053TIP3 OH299221 0.948 5.395 12.715 -0.5298 0.6669 -0.5059 +63053TIP3 H199222 0.950 5.301 12.694 -0.9050 0.4877 0.2083 +63053TIP3 H299223 0.957 5.439 12.631 -0.6176 -0.0129 -0.8794 +63054TIP3 OH299224 9.406 1.335 13.922 0.5692 -0.0527 -0.1756 +63054TIP3 H199225 9.490 1.315 13.962 0.8278 -1.1900 -1.2482 +63054TIP3 H299226 9.345 1.273 13.961 0.2784 0.5651 0.3688 +63055TIP3 OH299227 11.514 10.821 10.171 0.6089 0.6839 -0.0011 +63055TIP3 H199228 11.444 10.867 10.217 -0.7764 -2.2631 1.1293 +63055TIP3 H299229 11.585 10.815 10.235 0.4423 0.4967 0.1681 +63056TIP3 OH299230 10.940 11.370 9.939 0.0403 -0.0935 -0.6107 +63056TIP3 H199231 10.923 11.456 9.977 0.5670 -0.1562 -0.2252 +63056TIP3 H299232 10.967 11.388 9.849 2.0686 0.2995 0.0271 +63057TIP3 OH299233 2.032 2.830 12.521 -0.2670 0.3675 -0.1260 +63057TIP3 H199234 2.002 2.789 12.440 -1.1982 0.4990 0.1333 +63057TIP3 H299235 1.951 2.858 12.564 0.1008 -0.8477 1.4548 +63058TIP3 OH299236 5.533 1.846 12.950 -0.2197 0.6219 -0.0168 +63058TIP3 H199237 5.598 1.901 12.907 -0.3929 0.1648 -0.8993 +63058TIP3 H299238 5.451 1.894 12.942 -0.1651 0.7651 0.2590 +63059TIP3 OH299239 7.047 9.767 14.097 -0.1813 0.3368 0.2618 +63059TIP3 H199240 7.005 9.689 14.059 0.9522 -0.1583 -0.0346 +63059TIP3 H299241 7.129 9.733 14.133 0.0283 1.3007 0.6996 +63060TIP3 OH299242 8.205 1.376 11.122 -0.4331 0.3650 0.0820 +63060TIP3 H199243 8.162 1.295 11.095 -0.3475 0.4394 -0.2839 +63060TIP3 H299244 8.270 1.392 11.054 -1.3471 1.4558 -0.5560 +63061TIP3 OH299245 0.117 9.067 10.164 0.3759 0.5414 0.3069 +63061TIP3 H199246 0.188 9.058 10.101 0.5819 1.7464 0.3356 +63061TIP3 H299247 0.073 8.982 10.162 0.8739 0.2767 -0.8455 +63062TIP3 OH299248 7.946 11.171 10.892 0.4869 -0.3174 -0.2459 +63062TIP3 H199249 7.862 11.155 10.936 -0.0749 -0.0699 -1.2192 +63062TIP3 H299250 8.010 11.167 10.963 -0.1030 -2.4707 0.2424 +63063TIP3 OH299251 5.105 4.133 8.761 -0.1599 0.1240 0.5209 +63063TIP3 H199252 5.116 4.146 8.855 -0.1859 -0.4561 0.6093 +63063TIP3 H299253 5.013 4.152 8.745 0.0748 1.2575 0.4263 +63064TIP3 OH299254 0.778 4.182 13.386 -0.0424 -0.3231 0.1775 +63064TIP3 H199255 0.718 4.231 13.330 0.1648 0.6809 0.8019 +63064TIP3 H299256 0.847 4.245 13.407 0.7892 -1.2118 0.1523 +63065TIP3 OH299257 5.133 2.437 12.137 0.3694 -0.4782 0.1011 +63065TIP3 H199258 5.210 2.494 12.133 -0.0821 0.1431 0.2389 +63065TIP3 H299259 5.061 2.494 12.164 -0.5031 -0.6855 -1.6243 +63066TIP3 OH299260 8.022 9.916 14.164 -0.8019 -0.0025 -0.6185 +63066TIP3 H199261 8.082 9.861 14.114 0.9784 1.7414 -0.5364 +63066TIP3 H299262 8.013 9.996 14.111 -0.1883 1.2130 1.0195 +63067TIP3 OH299263 3.758 11.316 12.152 0.1567 0.1943 -0.0335 +63067TIP3 H199264 3.697 11.245 12.131 2.3084 -1.6749 -0.4656 +63067TIP3 H299265 3.713 11.368 12.217 -2.0333 -0.8350 -0.6245 +63068TIP3 OH299266 5.607 9.823 13.088 0.1186 0.2254 0.5047 +63068TIP3 H199267 5.660 9.851 13.162 0.8865 -0.5412 0.2601 +63068TIP3 H299268 5.534 9.885 13.086 1.4751 1.8940 0.2800 +63069TIP3 OH299269 9.219 7.216 8.458 0.2920 0.5685 0.4812 +63069TIP3 H199270 9.179 7.186 8.540 0.1327 0.7685 0.4788 +63069TIP3 H299271 9.313 7.212 8.475 0.2846 -0.1402 0.4045 +63070TIP3 OH299272 2.505 2.997 13.415 0.3726 0.5082 0.0126 +63070TIP3 H199273 2.415 3.020 13.439 0.0141 -0.7294 -0.0689 +63070TIP3 H299274 2.539 3.074 13.371 -0.6141 1.0373 0.1581 +63071TIP3 OH299275 7.357 6.521 14.165 -0.0089 0.1138 -0.5020 +63071TIP3 H199276 7.270 6.499 14.133 -0.3980 0.6745 0.1439 +63071TIP3 H299277 7.407 6.542 14.087 -0.9457 1.4852 -0.7548 +63072TIP3 OH299278 6.608 4.423 9.859 -1.1557 0.6590 0.8961 +63072TIP3 H199279 6.578 4.504 9.817 0.1405 1.4392 1.3731 +63072TIP3 H299280 6.671 4.453 9.924 -1.6803 -0.6642 2.0522 +63073TIP3 OH299281 9.837 8.977 11.471 0.3626 -0.5121 0.6973 +63073TIP3 H199282 9.761 8.989 11.414 0.1719 -1.4393 0.7268 +63073TIP3 H299283 9.864 9.065 11.497 -1.4489 -0.2144 1.6824 +63074TIP3 OH299284 10.838 3.500 11.362 -0.5542 -1.0355 -0.1624 +63074TIP3 H199285 10.806 3.413 11.386 0.7474 -1.5412 -0.1969 +63074TIP3 H299286 10.886 3.487 11.280 -1.0155 -0.1386 -0.5919 +63075TIP3 OH299287 6.721 5.315 14.992 0.5425 0.0677 -0.0217 +63075TIP3 H199288 6.644 5.368 15.014 0.3459 -0.2051 -0.0422 +63075TIP3 H299289 6.743 5.342 14.903 -0.2109 -0.6377 -0.4405 +63076TIP3 OH299290 1.406 9.240 11.959 0.0635 -0.0187 0.1924 +63076TIP3 H199291 1.417 9.183 11.883 2.1227 -1.3723 1.4080 +63076TIP3 H299292 1.432 9.327 11.928 -0.4245 -0.2748 -0.9739 +63077TIP3 OH299293 6.590 9.115 13.819 -0.3971 0.2460 0.1665 +63077TIP3 H199294 6.525 9.045 13.824 1.2573 -1.4037 -0.3446 +63077TIP3 H299295 6.660 9.079 13.765 0.4331 2.3901 -0.2728 +63078TIP3 OH299296 8.412 5.135 13.651 0.3072 0.7465 -0.2551 +63078TIP3 H199297 8.469 5.212 13.650 -0.7244 1.5538 0.4070 +63078TIP3 H299298 8.327 5.170 13.678 -0.0420 -0.7349 0.6001 +63079TIP3 OH299299 5.155 1.111 9.434 -0.3243 -0.2085 -0.3336 +63079TIP3 H199300 5.209 1.077 9.363 0.6205 -0.7959 0.6286 +63079TIP3 H299301 5.127 1.198 9.405 0.3135 -0.3082 -1.2704 +63080TIP3 OH299302 9.603 7.913 10.974 0.0740 -0.6461 -0.1325 +63080TIP3 H199303 9.669 7.914 11.044 -0.1471 -0.5601 0.0804 +63080TIP3 H299304 9.608 8.001 10.936 -0.8910 -0.1543 0.8261 +63081TIP3 OH299305 7.913 8.993 10.181 0.1897 0.2402 -0.0327 +63081TIP3 H199306 7.933 8.900 10.193 0.4091 0.0825 -1.5217 +63081TIP3 H299307 7.819 8.995 10.164 -0.1056 0.4588 1.4677 +63082TIP3 OH299308 3.858 3.227 13.757 -0.1630 0.0492 -0.2995 +63082TIP3 H199309 3.897 3.270 13.681 0.6755 0.6462 0.4519 +63082TIP3 H299310 3.784 3.283 13.781 1.1568 1.3660 0.9178 +63083TIP3 OH299311 11.238 8.804 8.422 -0.0724 0.3589 -0.2773 +63083TIP3 H199312 11.175 8.876 8.416 -0.2928 0.1295 -0.7205 +63083TIP3 H299313 11.299 8.820 8.350 0.3994 0.5998 0.1728 +63084TIP3 OH299314 7.658 7.022 14.374 0.6414 -0.2326 -0.1571 +63084TIP3 H199315 7.649 7.117 14.384 0.4957 -0.2842 0.1901 +63084TIP3 H299316 7.747 7.003 14.404 0.5792 -0.2423 0.0188 +63085TIP3 OH299317 5.646 8.161 11.883 0.2062 -0.6815 0.1715 +63085TIP3 H199318 5.594 8.233 11.846 0.0698 -1.4827 -1.2369 +63085TIP3 H299319 5.663 8.189 11.973 1.2630 1.7100 -0.6920 +63086TIP3 OH299320 5.501 5.949 11.423 -0.5248 0.4571 -0.0783 +63086TIP3 H199321 5.517 5.870 11.474 2.2349 -0.8571 -2.6332 +63086TIP3 H299322 5.409 5.943 11.398 -0.8250 -1.0223 1.2657 +63087TIP3 OH299323 5.162 0.461 15.249 -0.2715 -0.1219 0.0634 +63087TIP3 H199324 5.200 0.452 15.336 -0.2922 0.0688 0.0913 +63087TIP3 H299325 5.085 0.515 15.261 0.3880 0.9199 -0.2553 +63088TIP3 OH299326 6.475 9.852 11.370 0.0339 -0.0134 0.2575 +63088TIP3 H199327 6.473 9.779 11.308 -0.8367 0.3016 -0.0974 +63088TIP3 H299328 6.430 9.819 11.447 -1.3783 0.4848 -0.3114 +63089TIP3 OH299329 7.056 4.306 11.796 -0.1721 0.4098 -0.0926 +63089TIP3 H199330 7.041 4.401 11.789 -0.6818 0.2169 -2.8563 +63089TIP3 H299331 6.969 4.270 11.812 0.0537 0.3808 1.1771 +63090TIP3 OH299332 1.712 5.268 10.067 -0.6105 -0.4623 0.3707 +63090TIP3 H199333 1.784 5.225 10.021 -0.8004 -1.8699 1.3207 +63090TIP3 H299334 1.721 5.240 10.158 0.0599 2.6426 1.3893 +63091TIP3 OH299335 8.859 7.569 14.431 0.0015 0.1404 0.3948 +63091TIP3 H199336 8.803 7.508 14.382 0.3799 1.0708 -1.2970 +63091TIP3 H299337 8.944 7.563 14.388 0.4712 0.7166 1.2181 +63092TIP3 OH299338 7.171 3.904 14.144 -0.0996 -0.0240 0.5771 +63092TIP3 H199339 7.101 3.840 14.130 1.5126 -1.2749 -2.7456 +63092TIP3 H299340 7.132 3.988 14.119 -0.6423 -0.5730 -0.4529 +63093TIP3 OH299341 4.262 7.298 12.127 0.6350 0.7883 0.0731 +63093TIP3 H199342 4.266 7.265 12.217 1.7308 -2.6241 -1.0670 +63093TIP3 H299343 4.354 7.307 12.100 0.5072 -2.5564 -1.9809 +63094TIP3 OH299344 0.137 5.666 9.718 -0.2383 0.8468 0.5210 +63094TIP3 H199345 0.090 5.703 9.793 -0.7329 1.5813 -0.1400 +63094TIP3 H299346 0.230 5.685 9.736 -0.5471 5.2584 -1.1610 +63095TIP3 OH299347 1.517 0.117 12.063 -0.0552 -0.0456 -0.4273 +63095TIP3 H199348 1.564 0.087 11.985 0.3610 0.5589 -0.4151 +63095TIP3 H299349 1.577 0.179 12.105 -1.1643 1.3465 -0.8272 +63096TIP3 OH299350 9.682 0.675 11.432 -0.2366 0.0705 0.0919 +63096TIP3 H199351 9.638 0.661 11.516 -2.0718 0.8376 -0.6825 +63096TIP3 H299352 9.766 0.714 11.455 -0.3311 -0.5719 1.6067 +63097TIP3 OH299353 9.421 1.763 11.722 0.3779 -0.3689 0.2842 +63097TIP3 H199354 9.343 1.739 11.771 -0.9388 1.0295 -1.0209 +63097TIP3 H299355 9.390 1.824 11.656 2.6630 0.6329 0.0348 +63098TIP3 OH299356 6.797 4.230 11.904 -0.3903 -1.1238 -0.1468 +63098TIP3 H199357 6.761 4.164 11.963 2.0187 -1.5506 0.9761 +63098TIP3 H299358 6.768 4.203 11.817 -0.8703 -2.6856 0.4633 +63099TIP3 OH299359 0.472 3.219 12.271 0.2873 0.6288 0.4270 +63099TIP3 H199360 0.486 3.313 12.257 -0.8514 0.8611 0.7695 +63099TIP3 H299361 0.558 3.186 12.298 0.5852 1.6765 0.8185 +63100TIP3 OH299362 9.915 6.666 8.711 0.2851 -0.5762 -0.0225 +63100TIP3 H199363 9.909 6.698 8.621 0.5896 -1.6732 -0.4493 +63100TIP3 H299364 9.993 6.611 8.712 -1.6318 -3.4995 -0.0485 +63101TIP3 OH299365 2.986 4.441 14.178 -0.6352 -0.2178 0.1236 +63101TIP3 H199366 2.947 4.357 14.201 -0.4529 -0.2175 0.4418 +63101TIP3 H299367 3.081 4.426 14.184 -0.5782 -0.2521 -0.7528 +63102TIP3 OH299368 1.028 7.376 7.950 -0.3023 -1.0252 0.5189 +63102TIP3 H199369 0.990 7.304 8.001 0.2481 -1.1987 0.6981 +63102TIP3 H299370 1.109 7.339 7.915 -0.6623 -0.8965 -0.4723 +63103TIP3 OH299371 10.902 3.784 11.093 0.4592 -0.5010 0.4641 +63103TIP3 H199372 10.845 3.808 11.020 0.5664 0.3543 0.6500 +63103TIP3 H299373 10.849 3.799 11.171 0.4254 -1.1858 0.5817 +63104TIP3 OH299374 4.665 8.521 13.752 0.2111 -0.5013 -0.0875 +63104TIP3 H199375 4.735 8.470 13.710 -0.1079 -1.7721 0.8801 +63104TIP3 H299376 4.700 8.610 13.755 1.0150 -0.7466 -1.3105 +63105TIP3 OH299377 5.161 6.133 15.508 -0.7099 0.2938 -0.5179 +63105TIP3 H199378 5.166 6.062 15.571 -0.6111 -2.7226 -3.6532 +63105TIP3 H299379 5.251 6.148 15.481 -0.7564 1.5232 -0.0502 +63106TIP3 OH299380 9.075 9.217 13.942 -0.4542 -0.2217 0.0264 +63106TIP3 H199381 9.138 9.198 14.011 -0.0699 -0.8681 -0.4842 +63106TIP3 H299382 8.990 9.217 13.986 -0.2762 -1.2261 0.3960 +63107TIP3 OH299383 1.937 2.526 13.638 -0.5872 -0.6863 -0.6903 +63107TIP3 H199384 1.876 2.453 13.641 -0.6678 -0.6244 1.8267 +63107TIP3 H299385 1.896 2.590 13.579 -2.0934 -1.3741 -0.4309 +63108TIP3 OH299386 10.998 6.430 9.778 0.3369 -0.0513 0.1399 +63108TIP3 H199387 11.005 6.388 9.864 -1.1011 -1.2312 -0.2859 +63108TIP3 H299388 10.905 6.430 9.758 0.2239 3.3420 0.0482 +63109TIP3 OH299389 3.388 6.124 15.107 -0.0647 -0.3064 0.1613 +63109TIP3 H199390 3.298 6.092 15.117 -0.0011 -0.0306 2.1652 +63109TIP3 H299391 3.442 6.055 15.146 0.6520 -0.6140 -1.3133 +63110TIP3 OH299392 7.923 4.638 12.985 -0.1463 -0.3560 0.3064 +63110TIP3 H199393 7.921 4.641 13.081 0.5948 -0.1269 0.3204 +63110TIP3 H299394 7.943 4.728 12.959 -1.6466 -0.1115 -0.1212 +63111TIP3 OH299395 4.384 5.641 14.010 0.1150 -0.3282 0.3462 +63111TIP3 H199396 4.399 5.585 13.933 -2.1238 0.2010 -0.5604 +63111TIP3 H299397 4.291 5.631 14.028 -0.4122 3.1187 0.0960 +63112TIP3 OH299398 10.543 3.884 14.738 0.2268 0.6383 -0.3941 +63112TIP3 H199399 10.467 3.897 14.795 0.4975 -1.0355 0.3903 +63112TIP3 H299400 10.614 3.930 14.782 0.5812 -1.1556 0.9927 +63113TIP3 OH299401 3.066 7.729 11.374 0.0133 0.6987 -0.2077 +63113TIP3 H199402 3.144 7.682 11.406 -0.5041 -0.2582 -0.3418 +63113TIP3 H299403 3.088 7.753 11.284 -0.5293 -1.1710 -0.8712 +63114TIP3 OH299404 9.079 2.653 10.008 -0.4998 0.2484 -0.1839 +63114TIP3 H199405 9.034 2.666 9.924 -0.5270 -1.3689 -0.4412 +63114TIP3 H299406 9.171 2.637 9.984 0.4410 3.8639 0.3489 +63115TIP3 OH299407 0.832 7.197 13.908 0.2846 0.4195 0.1168 +63115TIP3 H199408 0.741 7.170 13.920 0.7751 -1.0149 0.8154 +63115TIP3 H299409 0.827 7.278 13.856 -1.2782 -0.7255 -1.6333 +63116TIP3 OH299410 3.680 10.233 9.197 -0.3741 -0.3530 -0.3994 +63116TIP3 H199411 3.651 10.301 9.257 0.2691 1.8102 -2.3838 +63116TIP3 H299412 3.762 10.266 9.160 -0.7053 -1.5603 -2.3998 +63117TIP3 OH299413 7.624 4.723 12.199 -0.8037 -0.7925 -0.0466 +63117TIP3 H199414 7.701 4.729 12.256 -1.4980 1.8262 0.7201 +63117TIP3 H299415 7.552 4.705 12.259 -1.3474 0.6494 -0.2467 +63118TIP3 OH299416 8.685 8.848 15.174 -0.3653 0.5851 -0.1179 +63118TIP3 H199417 8.721 8.936 15.184 -0.9240 0.7844 0.2155 +63118TIP3 H299418 8.735 8.809 15.103 2.9664 -0.4109 2.4994 +63119TIP3 OH299419 9.180 7.178 9.647 -0.2455 -0.5788 0.1032 +63119TIP3 H199420 9.099 7.144 9.685 0.1651 0.8068 2.4482 +63119TIP3 H299421 9.152 7.243 9.584 -0.9584 -1.3017 -0.3495 +63120TIP3 OH299422 6.598 4.275 14.751 -0.0205 0.3651 0.2270 +63120TIP3 H199423 6.670 4.223 14.787 -0.4859 -0.9015 -0.6037 +63120TIP3 H299424 6.610 4.271 14.657 -1.1078 0.2509 0.0819 +63121TIP3 OH299425 3.311 2.096 12.216 0.3066 -0.3744 0.1393 +63121TIP3 H199426 3.296 2.179 12.262 0.8961 -0.3305 0.2664 +63121TIP3 H299427 3.321 2.122 12.124 1.2845 -0.1902 0.2763 +63122TIP3 OH299428 10.258 9.425 10.607 0.1759 -0.4016 -0.0654 +63122TIP3 H199429 10.296 9.495 10.554 -0.2743 -0.1722 -0.0916 +63122TIP3 H299430 10.217 9.366 10.543 2.3669 -1.8829 -0.2569 +63123TIP3 OH299431 4.610 7.893 11.897 0.6742 -0.2636 -0.0821 +63123TIP3 H199432 4.684 7.938 11.937 -0.3869 0.0181 1.6440 +63123TIP3 H299433 4.536 7.952 11.907 0.1865 -0.4731 -1.9111 +63124TIP3 OH299434 10.631 10.416 10.881 -0.0326 -0.3699 0.6865 +63124TIP3 H199435 10.544 10.452 10.896 -1.1439 -2.2572 -0.7594 +63124TIP3 H299436 10.662 10.390 10.968 -0.4183 1.3151 1.3559 +63125TIP3 OH299437 10.700 2.079 11.534 -0.6808 -0.0672 -0.2413 +63125TIP3 H199438 10.701 2.005 11.472 -1.3911 -0.7461 0.5383 +63125TIP3 H299439 10.777 2.064 11.589 -0.0373 0.5476 -0.9424 +63126TIP3 OH299440 11.379 9.516 8.681 0.3365 -0.0509 -0.5166 +63126TIP3 H199441 11.388 9.602 8.721 1.8668 -0.0489 -0.8205 +63126TIP3 H299442 11.361 9.457 8.754 -1.4854 0.5966 -0.3881 +63127TIP3 OH299443 8.105 11.299 11.114 0.1398 0.2995 -0.1200 +63127TIP3 H199444 8.111 11.330 11.204 -0.4107 1.0134 -0.3097 +63127TIP3 H299445 8.071 11.375 11.065 1.4563 0.2822 -1.1230 +63128TIP3 OH299446 10.592 3.636 10.860 0.5220 -0.0623 -0.6008 +63128TIP3 H199447 10.579 3.637 10.955 1.0253 0.4927 -0.5301 +63128TIP3 H299448 10.587 3.544 10.836 0.5818 -0.2277 -0.0006 +63129TIP3 OH299449 7.784 7.294 13.468 0.2313 -0.4377 -0.2705 +63129TIP3 H199450 7.826 7.381 13.474 -0.2261 -0.2814 1.0714 +63129TIP3 H299451 7.691 7.313 13.468 0.0972 -0.9505 1.2063 +63130TIP3 OH299452 9.293 6.934 13.825 0.0381 -0.2922 0.3771 +63130TIP3 H199453 9.287 6.846 13.789 -1.0851 -0.8750 1.9019 +63130TIP3 H299454 9.213 6.945 13.876 -1.2378 2.6425 -1.9356 +63131TIP3 OH299455 0.135 2.549 14.366 0.3733 -0.0720 -0.3284 +63131TIP3 H199456 0.086 2.473 14.399 1.5149 -1.0483 -0.7961 +63131TIP3 H299457 0.226 2.530 14.388 0.7553 0.8787 -1.0214 +63132TIP3 OH299458 9.937 3.513 13.928 -0.4474 -0.0770 -0.0011 +63132TIP3 H199459 10.006 3.579 13.929 2.1590 -2.5840 0.5618 +63132TIP3 H299460 9.895 3.520 14.014 1.1726 -0.4355 0.8526 +63133TIP3 OH299461 2.444 9.233 10.972 0.0836 0.6846 -0.2677 +63133TIP3 H199462 2.429 9.169 10.902 -0.3899 -0.1963 0.6129 +63133TIP3 H299463 2.484 9.182 11.042 0.0912 1.4540 0.2943 +63134TIP3 OH299464 1.863 4.295 13.385 0.2047 -0.1131 0.0546 +63134TIP3 H199465 1.790 4.317 13.327 -0.7214 -1.6703 0.5539 +63134TIP3 H299466 1.851 4.352 13.461 0.3930 0.6811 -0.4994 +63135TIP3 OH299467 4.509 3.101 15.229 0.7117 0.1047 -0.3471 +63135TIP3 H199468 4.535 3.090 15.138 -0.2241 -1.3715 -0.4771 +63135TIP3 H299469 4.500 3.195 15.241 0.9254 0.3173 -1.7580 +63136TIP3 OH299470 2.417 8.780 14.934 0.4560 0.0846 -0.3454 +63136TIP3 H199471 2.494 8.820 14.893 1.1802 0.6358 1.4491 +63136TIP3 H299472 2.385 8.846 14.996 0.5522 -1.3435 1.3383 +63137TIP3 OH299473 2.824 7.620 13.622 0.4014 0.6102 0.0633 +63137TIP3 H199474 2.903 7.570 13.602 -0.5414 -0.8569 -0.2378 +63137TIP3 H299475 2.810 7.606 13.716 0.7591 1.2732 0.2179 +63138TIP3 OH299476 11.127 1.365 8.343 0.0700 0.1653 -0.1549 +63138TIP3 H199477 11.152 1.349 8.434 -1.6413 -1.5630 0.0648 +63138TIP3 H299478 11.205 1.345 8.292 0.2183 -1.7747 0.7451 +63139TIP3 OH299479 2.692 6.018 15.152 0.1490 0.5820 -1.0140 +63139TIP3 H199480 2.717 5.941 15.101 0.7641 0.6974 -0.8949 +63139TIP3 H299481 2.602 6.001 15.179 0.2187 -0.0101 -1.1449 +63140TIP3 OH299482 6.022 9.964 9.502 -0.1692 0.3962 0.4097 +63140TIP3 H199483 6.103 9.947 9.551 -0.0930 0.2010 0.2177 +63140TIP3 H299484 6.033 10.053 9.468 0.6427 -0.1663 -0.9001 +63141TIP3 OH299485 5.535 5.183 14.212 -0.5580 0.1414 0.4031 +63141TIP3 H199486 5.560 5.230 14.132 1.2555 0.2627 0.9831 +63141TIP3 H299487 5.441 5.194 14.218 -0.4795 1.8085 -0.6711 +63142TIP3 OH299488 10.030 11.328 11.155 -0.3036 0.3482 -0.2222 +63142TIP3 H199489 9.963 11.340 11.088 0.1363 1.0146 -0.5538 +63142TIP3 H299490 10.029 11.409 11.205 0.4156 0.4685 -0.3863 +63143TIP3 OH299491 5.083 4.200 15.288 -0.3739 1.2043 0.7041 +63143TIP3 H199492 4.995 4.220 15.256 -0.1841 -0.1334 -0.7579 +63143TIP3 H299493 5.114 4.283 15.326 -0.6221 2.9944 -2.6476 +63144TIP3 OH299494 1.307 0.183 11.407 0.0321 0.2921 0.3398 +63144TIP3 H199495 1.265 0.161 11.324 -0.9820 1.7800 0.4342 +63144TIP3 H299496 1.241 0.232 11.456 0.8107 -0.0574 1.8071 +63145TIP3 OH299497 0.399 7.305 11.737 -0.2258 -0.1049 -0.0162 +63145TIP3 H199498 0.412 7.290 11.831 1.7138 -0.5134 -0.3024 +63145TIP3 H299499 0.304 7.314 11.727 -0.3789 1.8584 2.2500 +63146TIP3 OH299500 6.980 5.597 10.976 -0.2986 -0.2393 0.2141 +63146TIP3 H199501 6.932 5.610 11.058 0.4248 0.1386 0.5890 +63146TIP3 H299502 7.030 5.517 10.990 -0.4720 -0.3908 -0.0135 +63147TIP3 OH299503 5.189 6.726 14.598 0.4047 -0.1669 0.4819 +63147TIP3 H199504 5.180 6.773 14.681 2.8545 -0.0455 0.7467 +63147TIP3 H299505 5.180 6.793 14.531 -1.3364 -0.2279 0.5938 +63148TIP3 OH299506 8.380 3.895 9.715 -0.0097 -0.0663 0.6151 +63148TIP3 H199507 8.297 3.941 9.721 0.1066 -0.0465 2.9757 +63148TIP3 H299508 8.370 3.836 9.640 -3.1256 -1.9179 2.3242 +63149TIP3 OH299509 0.373 5.038 12.611 -0.3772 -0.5930 0.0360 +63149TIP3 H199510 0.387 5.120 12.659 1.6966 -1.0832 0.3462 +63149TIP3 H299511 0.429 5.045 12.535 0.8066 -2.2205 0.7135 +63150TIP3 OH299512 8.864 1.723 12.327 -0.6404 0.1829 0.2859 +63150TIP3 H199513 8.821 1.781 12.264 1.2033 0.4794 -0.7541 +63150TIP3 H299514 8.899 1.651 12.275 -0.3134 -0.3197 1.1644 +63151TIP3 OH299515 0.956 8.352 13.566 -0.0815 -0.1354 -0.2983 +63151TIP3 H199516 0.878 8.312 13.604 0.8614 -2.2411 -0.4766 +63151TIP3 H299517 0.955 8.325 13.474 0.1856 0.9399 -0.6381 +63152TIP3 OH299518 2.035 11.098 12.914 -0.3625 0.2809 -0.0933 +63152TIP3 H199519 2.052 11.101 12.820 3.7311 -2.1896 0.3332 +63152TIP3 H299520 1.991 11.014 12.927 -1.5258 0.9177 0.1854 +63153TIP3 OH299521 5.039 6.320 10.189 -0.3241 -0.2021 -0.5205 +63153TIP3 H199522 5.004 6.259 10.253 0.9415 -0.3096 0.1027 +63153TIP3 H299523 5.092 6.267 10.131 -1.4232 -0.0956 -1.6586 +63154TIP3 OH299524 2.942 0.417 14.364 0.1297 0.0929 -0.1556 +63154TIP3 H199525 2.867 0.359 14.369 -0.8956 1.4306 0.7493 +63154TIP3 H299526 3.018 0.360 14.372 -0.8453 -1.0538 1.4585 +63155TIP3 OH299527 9.868 10.516 11.347 -0.6723 -0.1245 -0.1634 +63155TIP3 H199528 9.939 10.551 11.293 0.7798 1.1593 2.3910 +63155TIP3 H299529 9.857 10.580 11.417 -1.5937 -2.2552 1.7843 +63156TIP3 OH299530 8.630 6.856 11.838 0.5806 0.0486 -0.5028 +63156TIP3 H199531 8.603 6.891 11.923 1.2463 -0.7578 0.0565 +63156TIP3 H299532 8.670 6.931 11.794 -0.9388 0.8113 -0.6559 +63157TIP3 OH299533 4.483 1.302 12.600 -0.4911 -0.1474 0.7613 +63157TIP3 H199534 4.479 1.397 12.608 1.2623 -0.0323 0.5895 +63157TIP3 H299535 4.459 1.285 12.509 -0.8232 0.1258 0.7970 +63158TIP3 OH299536 0.612 1.015 13.053 -0.0348 0.1263 0.1960 +63158TIP3 H199537 0.526 1.057 13.052 -0.0176 0.1627 -0.3895 +63158TIP3 H299538 0.624 0.986 13.143 -0.7987 -0.1607 0.2099 +63159TIP3 OH299539 7.791 6.549 8.459 -0.0436 -0.3872 -0.0567 +63159TIP3 H199540 7.859 6.539 8.393 -0.8554 -1.3693 -0.7733 +63159TIP3 H299541 7.838 6.547 8.542 1.2041 2.5975 -0.5678 +63160TIP3 OH299542 2.010 4.383 8.755 -0.2615 0.2662 0.0160 +63160TIP3 H199543 2.005 4.292 8.726 0.7920 0.4316 -0.7583 +63160TIP3 H299544 2.003 4.378 8.850 -2.4970 -0.4115 -0.1105 +63161TIP3 OH299545 10.629 8.883 11.382 -0.4078 -0.7002 0.2851 +63161TIP3 H199546 10.586 8.848 11.305 -0.3961 1.1190 -0.6022 +63161TIP3 H299547 10.560 8.885 11.449 -1.5061 1.1824 -0.8057 +63162TIP3 OH299548 5.148 9.973 12.591 0.1841 -0.0024 0.0207 +63162TIP3 H199549 5.130 9.934 12.677 -0.5925 0.9507 0.3152 +63162TIP3 H299550 5.067 10.020 12.570 -0.0514 -1.1174 -1.7471 +63163TIP3 OH299551 5.526 7.223 14.242 0.2701 0.0417 0.4036 +63163TIP3 H199552 5.485 7.266 14.317 0.1170 -0.3369 0.5374 +63163TIP3 H299553 5.465 7.153 14.218 1.1729 -1.0013 1.0621 +63164TIP3 OH299554 4.106 11.108 13.200 -0.1706 -0.1393 -0.2188 +63164TIP3 H199555 4.141 11.020 13.212 -1.0495 -0.2114 2.2056 +63164TIP3 H299556 4.182 11.160 13.170 1.0555 -1.1256 1.0421 +63165TIP3 OH299557 1.280 4.417 8.879 0.4133 0.0834 0.2723 +63165TIP3 H199558 1.201 4.455 8.842 0.5819 0.8430 0.6684 +63165TIP3 H299559 1.335 4.397 8.803 0.2417 0.4527 0.0470 +63166TIP3 OH299560 11.446 11.530 11.714 0.0631 -0.3798 -0.0668 +63166TIP3 H199561 11.469 11.466 11.647 -0.8135 -1.0408 0.2382 +63166TIP3 H299562 11.388 11.592 11.669 1.9297 0.9729 -0.6937 +63167TIP3 OH299563 11.308 4.634 12.799 0.0872 -0.6324 -0.9317 +63167TIP3 H199564 11.260 4.695 12.743 1.4673 0.0080 -1.4667 +63167TIP3 H299565 11.266 4.641 12.885 0.4317 1.3819 -0.8776 +63168TIP3 OH299566 6.717 6.965 10.920 -0.5492 -0.4832 -0.5835 +63168TIP3 H199567 6.733 6.888 10.975 -0.1323 -0.9884 -1.3989 +63168TIP3 H299568 6.758 6.944 10.836 1.8634 1.6667 -0.0666 +63169TIP3 OH299569 10.847 6.381 10.369 -0.1797 -0.5537 -0.5272 +63169TIP3 H199570 10.899 6.449 10.411 -0.3194 1.7964 -3.7997 +63169TIP3 H299571 10.911 6.318 10.338 0.1967 -0.4940 0.1035 +63170TIP3 OH299572 0.199 1.777 15.145 0.1079 -0.3525 0.7043 +63170TIP3 H199573 0.196 1.841 15.216 0.1099 -1.1928 1.4833 +63170TIP3 H299574 0.107 1.763 15.123 0.0911 -0.3260 0.7565 +63171TIP3 OH299575 9.395 3.938 8.656 0.1001 -0.2795 -0.5358 +63171TIP3 H199576 9.362 3.912 8.742 0.8995 -3.3869 -1.0238 +63171TIP3 H299577 9.444 3.861 8.625 0.2919 0.9002 -3.5487 +63172TIP3 OH299578 8.991 6.322 8.881 0.3060 0.0930 -0.0849 +63172TIP3 H199579 8.991 6.365 8.795 -0.7107 1.0495 0.3721 +63172TIP3 H299580 8.981 6.229 8.861 -0.4495 0.3494 -0.9906 +63173TIP3 OH299581 3.066 9.608 9.941 -0.5016 -0.2041 0.4425 +63173TIP3 H199582 3.034 9.684 9.989 -0.6885 0.5477 -0.8238 +63173TIP3 H299583 3.161 9.609 9.955 -0.4420 0.5550 0.0525 +63174TIP3 OH299584 2.071 7.051 14.630 -0.1273 0.1853 -0.0821 +63174TIP3 H199585 2.104 7.074 14.716 1.1037 1.2823 -0.8128 +63174TIP3 H299586 2.120 6.973 14.605 -1.2514 -0.7790 0.6249 +63175TIP3 OH299587 9.742 3.977 12.500 0.6290 -0.8009 0.4876 +63175TIP3 H199588 9.828 3.965 12.540 0.6319 -0.5413 0.5615 +63175TIP3 H299589 9.759 4.032 12.423 0.3799 0.1309 1.0933 +63176TIP3 OH299590 6.302 4.512 9.574 0.7643 -0.0521 0.2678 +63176TIP3 H199591 6.269 4.585 9.522 0.8004 0.4305 0.9094 +63176TIP3 H299592 6.380 4.546 9.617 -0.4289 0.2670 2.3228 +63177TIP3 OH299593 0.501 5.410 10.947 0.2935 -0.0620 0.2484 +63177TIP3 H199594 0.423 5.375 10.904 -1.0092 3.8778 -0.9495 +63177TIP3 H299595 0.567 5.415 10.878 0.1450 0.7898 0.1697 +63178TIP3 OH299596 9.722 10.779 7.411 0.5966 -0.5600 -0.0585 +63178TIP3 H199597 9.751 10.836 7.482 0.2710 1.9945 -1.8037 +63178TIP3 H299598 9.627 10.772 7.422 0.6306 -0.7078 0.1341 +63179TIP3 OH299599 8.291 7.903 11.594 0.3519 0.1713 -0.0726 +63179TIP3 H199600 8.304 7.997 11.591 1.6143 0.0542 0.8533 +63179TIP3 H299601 8.225 7.885 11.527 -1.0408 1.8750 0.7675 +63180TIP3 OH299602 10.469 8.427 11.608 0.1163 0.9978 0.1064 +63180TIP3 H199603 10.391 8.375 11.631 0.6189 0.8971 1.6907 +63180TIP3 H299604 10.438 8.487 11.540 -1.3604 0.9809 0.7159 +63181TIP3 OH299605 4.568 4.033 11.431 0.0255 -0.4175 -0.3724 +63181TIP3 H199606 4.494 4.060 11.485 0.7914 0.7133 0.1466 +63181TIP3 H299607 4.549 4.070 11.345 -0.5509 -1.0984 -0.5496 +63182TIP3 OH299608 1.139 5.724 11.134 0.1319 -0.0013 -0.4844 +63182TIP3 H199609 1.147 5.711 11.040 -0.1225 1.5066 -0.7436 +63182TIP3 H299610 1.065 5.785 11.144 1.8181 2.0152 0.4643 +63183TIP3 OH299611 10.677 5.425 10.922 -0.1102 -0.0788 -0.2759 +63183TIP3 H199612 10.664 5.368 10.847 -1.2472 -1.7728 1.1094 +63183TIP3 H299613 10.628 5.505 10.901 1.8775 0.6789 -2.4419 +63184TIP3 OH299614 9.601 3.303 8.769 0.0073 0.0188 0.1125 +63184TIP3 H199615 9.578 3.248 8.844 0.8549 -1.4550 -0.6555 +63184TIP3 H299616 9.553 3.264 8.696 -1.4333 1.9081 -0.0228 +63185TIP3 OH299617 0.854 7.436 13.770 -0.6567 -0.0754 -0.1112 +63185TIP3 H199618 0.855 7.443 13.674 -0.6486 -0.7440 -0.1628 +63185TIP3 H299619 0.892 7.519 13.800 0.7427 -0.4598 -0.7270 +63186TIP3 OH299620 0.579 10.133 12.471 -0.0101 -0.1545 0.3154 +63186TIP3 H199621 0.636 10.096 12.403 -1.9390 0.2099 -1.6154 +63186TIP3 H299622 0.594 10.077 12.547 0.8763 -1.7653 -0.9612 +63187TIP3 OH299623 3.176 3.281 9.725 -0.0214 -0.2575 -0.5084 +63187TIP3 H199624 3.269 3.261 9.714 0.0682 0.1547 -0.5105 +63187TIP3 H299625 3.132 3.218 9.667 0.3100 0.1744 -1.2494 +63188TIP3 OH299626 5.856 5.165 7.687 -0.2327 0.4025 -0.5906 +63188TIP3 H199627 5.766 5.187 7.663 -1.6413 -2.5326 1.3698 +63188TIP3 H299628 5.863 5.189 7.779 -0.5562 -3.0948 0.4850 +63189TIP3 OH299629 8.759 2.960 15.070 -0.2560 -0.1102 0.3205 +63189TIP3 H199630 8.778 2.961 15.164 -0.3628 0.1545 0.3411 +63189TIP3 H299631 8.820 3.023 15.032 -0.2914 -0.1305 0.2290 +63190TIP3 OH299632 0.028 7.362 14.488 0.4271 -0.3071 0.0138 +63190TIP3 H199633 0.097 7.427 14.495 -1.4620 1.7391 0.4837 +63190TIP3 H299634 0.049 7.298 14.556 1.5389 0.5351 0.5005 +63191TIP3 OH299635 4.286 10.061 13.735 -0.2279 0.0998 0.1402 +63191TIP3 H199636 4.282 10.086 13.643 2.4029 -0.0883 -0.1092 +63191TIP3 H299637 4.358 9.998 13.740 -1.1631 -0.8973 2.1268 +63192TIP3 OH299638 1.231 8.876 10.081 0.0514 0.3653 0.0164 +63192TIP3 H199639 1.318 8.915 10.075 0.5478 -0.4593 1.4056 +63192TIP3 H299640 1.240 8.807 10.147 -0.9838 -1.5832 -1.7449 +63193TIP3 OH299641 0.859 4.570 14.981 -0.2087 -0.6915 -0.2507 +63193TIP3 H199642 0.932 4.618 14.942 -0.9260 0.0062 -0.7575 +63193TIP3 H299643 0.885 4.478 14.975 1.5015 -0.3801 1.3860 +63194TIP3 OH299644 1.065 1.297 15.176 0.3088 -0.0715 0.0652 +63194TIP3 H199645 1.088 1.210 15.144 -0.1666 0.2635 -1.2581 +63194TIP3 H299646 1.146 1.330 15.215 0.9278 -0.5109 -0.7971 +63195TIP3 OH299647 3.810 7.990 10.560 -0.2116 0.2929 -0.0566 +63195TIP3 H199648 3.773 8.069 10.522 -2.6966 -0.6568 0.2037 +63195TIP3 H299649 3.857 8.021 10.638 -0.6995 1.5581 -0.2357 +63196TIP3 OH299650 0.781 5.493 12.159 -0.0758 0.2090 -0.1629 +63196TIP3 H199651 0.818 5.506 12.072 0.7179 -0.6795 0.0281 +63196TIP3 H299652 0.849 5.521 12.219 -0.2045 -0.1974 0.1796 +63197TIP3 OH299653 8.204 9.910 8.770 -0.2442 -0.3152 0.0898 +63197TIP3 H199654 8.233 9.932 8.681 0.7640 0.7408 0.6550 +63197TIP3 H299655 8.245 9.826 8.789 -0.8957 -0.8115 -0.6230 +63198TIP3 OH299656 1.604 7.045 8.427 -0.1550 -0.3262 0.1282 +63198TIP3 H199657 1.649 7.035 8.510 1.2334 -2.5190 -0.8133 +63198TIP3 H299658 1.522 6.996 8.437 0.2138 -0.9611 0.0781 +63199TIP3 OH299659 1.372 7.547 8.272 0.6207 0.2600 -0.1058 +63199TIP3 H199660 1.287 7.505 8.264 -0.7493 2.7493 0.4032 +63199TIP3 H299661 1.380 7.603 8.195 1.6377 0.3574 0.0453 +63200TIP3 OH299662 1.386 4.196 9.007 -0.4763 -0.0122 -0.6627 +63200TIP3 H199663 1.402 4.131 8.939 0.8222 1.8589 -2.2638 +63200TIP3 H299664 1.350 4.271 8.960 -1.3424 0.6717 1.0285 +63201TIP3 OH299665 6.387 3.366 10.087 -0.2435 0.0111 0.1976 +63201TIP3 H199666 6.455 3.301 10.106 0.1541 1.0961 2.9077 +63201TIP3 H299667 6.305 3.317 10.095 0.0988 -0.6071 0.0389 +63202TIP3 OH299668 0.112 9.439 9.021 -0.3187 -0.0736 0.1962 +63202TIP3 H199669 0.062 9.366 8.984 -0.2749 0.2817 -0.5910 +63202TIP3 H299670 0.062 9.467 9.097 -0.3286 -0.9306 0.5182 +63203TIP3 OH299671 11.030 4.860 12.210 -0.1508 -0.0037 0.4495 +63203TIP3 H199672 10.998 4.809 12.284 -0.2505 0.0934 0.4730 +63203TIP3 H299673 11.091 4.801 12.165 -0.4351 -0.2204 0.3466 +63204TIP3 OH299674 6.973 6.609 12.673 0.3310 0.0034 0.1937 +63204TIP3 H199675 6.962 6.664 12.595 -1.9690 0.4501 0.7561 +63204TIP3 H299676 7.053 6.560 12.656 -0.2856 -0.2135 -2.6392 +63205TIP3 OH299677 5.952 5.704 13.427 0.5765 0.0739 -0.0159 +63205TIP3 H199678 5.912 5.660 13.502 -0.1575 1.0325 0.1676 +63205TIP3 H299679 5.933 5.647 13.352 -1.5908 0.7164 -0.0202 +63206TIP3 OH299680 10.948 2.454 15.520 -0.1750 0.1990 0.2535 +63206TIP3 H199681 11.020 2.490 15.468 0.6613 0.4382 1.5241 +63206TIP3 H299682 10.896 2.403 15.458 -0.5478 2.3354 -1.3176 +63207TIP3 OH299683 3.104 3.027 9.852 0.6133 0.0405 0.0286 +63207TIP3 H199684 3.027 3.047 9.800 0.8485 -0.9890 -0.7575 +63207TIP3 H299685 3.092 2.936 9.879 1.5220 -0.1246 -0.0640 +63208TIP3 OH299686 0.920 3.151 11.641 0.4297 0.5702 -0.0005 +63208TIP3 H199687 0.952 3.152 11.731 1.5912 -0.1571 -0.3722 +63208TIP3 H299688 0.963 3.226 11.599 0.6792 0.3227 -0.1916 +63209TIP3 OH299689 2.818 4.997 8.118 0.5774 -0.3029 0.1061 +63209TIP3 H199690 2.779 4.919 8.156 -0.2320 0.1970 0.3144 +63209TIP3 H299691 2.875 4.964 8.048 -0.5718 -1.0132 -0.5176 +63210TIP3 OH299692 1.946 10.815 11.876 -0.2069 0.4434 0.4330 +63210TIP3 H199693 2.019 10.820 11.937 0.8554 0.6418 -0.8178 +63210TIP3 H299694 1.985 10.831 11.790 -1.4301 -1.1781 -0.4714 +63211TIP3 OH299695 2.782 5.869 10.152 -0.4796 0.3347 -0.2602 +63211TIP3 H199696 2.852 5.934 10.161 -1.8585 1.6780 1.5793 +63211TIP3 H299697 2.766 5.838 10.241 -0.4183 -1.9921 -0.9956 +63212TIP3 OH299698 9.795 7.105 13.804 -0.5478 -0.1946 -0.3769 +63212TIP3 H199699 9.883 7.088 13.771 -0.3481 -0.6747 0.3720 +63212TIP3 H299700 9.804 7.184 13.858 -1.0712 1.1909 -2.2056 +63213TIP3 OH299701 4.864 1.282 11.233 -0.3589 0.1496 -0.4503 +63213TIP3 H199702 4.802 1.214 11.208 -1.4351 1.0030 -0.2009 +63213TIP3 H299703 4.933 1.236 11.281 0.1352 -1.0645 -2.2100 +63214TIP3 OH299704 7.397 5.254 9.812 0.2371 0.4720 0.3257 +63214TIP3 H199705 7.485 5.217 9.808 0.1493 0.3092 -0.1171 +63214TIP3 H299706 7.407 5.344 9.783 0.5946 1.0821 2.1923 +63215TIP3 OH299707 5.110 9.536 10.337 0.1796 -0.0502 0.1226 +63215TIP3 H199708 5.134 9.446 10.358 1.4350 -0.1598 -1.5768 +63215TIP3 H299709 5.046 9.529 10.267 -0.6827 0.3773 0.8470 +63216TIP3 OH299710 2.429 4.175 12.417 -0.3098 -0.6468 0.1544 +63216TIP3 H199711 2.370 4.107 12.450 -0.8914 -0.1946 0.0827 +63216TIP3 H299712 2.370 4.249 12.396 0.1856 -0.4752 -0.6846 +63217TIP3 OH299713 7.058 10.606 12.272 -0.6417 -0.0479 0.2162 +63217TIP3 H199714 7.094 10.523 12.305 -1.2337 0.0096 1.0565 +63217TIP3 H299715 7.019 10.646 12.349 -1.1963 0.5758 -0.3845 +63218TIP3 OH299716 8.343 3.560 13.954 0.0535 0.2700 0.1050 +63218TIP3 H199717 8.417 3.562 13.894 -1.0258 3.7401 -1.3923 +63218TIP3 H299718 8.382 3.562 14.041 1.6678 -0.3377 -0.5687 +63219TIP3 OH299719 5.461 3.444 13.071 0.2656 0.4263 -0.1669 +63219TIP3 H199720 5.410 3.493 13.136 2.7558 1.0379 1.4967 +63219TIP3 H299721 5.464 3.501 12.994 0.0099 1.2169 0.3991 +63220TIP3 OH299722 7.239 8.845 13.838 -0.4805 0.2620 -0.2916 +63220TIP3 H199723 7.225 8.909 13.769 0.4507 -0.1876 -0.9099 +63220TIP3 H299724 7.193 8.882 13.914 -2.0435 0.4598 -1.2938 +63221TIP3 OH299725 11.384 7.308 9.474 -0.6170 0.4815 0.0436 +63221TIP3 H199726 11.395 7.309 9.379 0.6537 0.3186 0.1655 +63221TIP3 H299727 11.465 7.268 9.507 -1.5787 -0.6264 1.1341 +63222TIP3 OH299728 2.804 11.257 10.771 0.1419 -0.0587 -0.0004 +63222TIP3 H199729 2.734 11.283 10.831 0.3733 -0.7994 0.6138 +63222TIP3 H299730 2.844 11.339 10.743 -0.1848 0.3141 0.6017 +63223TIP3 OH299731 7.909 1.414 14.096 0.0241 -0.1187 0.1078 +63223TIP3 H199732 7.825 1.403 14.052 -0.6487 0.5855 1.1667 +63223TIP3 H299733 7.958 1.334 14.074 -1.1428 -0.8213 -0.0399 +63224TIP3 OH299734 6.240 8.382 8.887 -0.3294 0.2054 0.5447 +63224TIP3 H199735 6.244 8.467 8.844 -1.5502 0.1376 0.2573 +63224TIP3 H299736 6.331 8.360 8.906 0.0440 1.2950 0.0763 +63225TIP3 OH299737 8.962 0.164 14.254 0.2434 -0.3912 -0.0462 +63225TIP3 H199738 8.944 0.230 14.188 1.7102 -0.3202 -0.4079 +63225TIP3 H299739 9.053 0.179 14.279 0.9376 -2.8336 -0.8141 +63226TIP3 OH299740 5.166 4.070 10.833 -0.2094 -0.1973 -0.5957 +63226TIP3 H199741 5.241 4.020 10.799 -0.0744 1.0719 -2.3051 +63226TIP3 H299742 5.152 4.139 10.768 -1.9541 0.4847 0.4392 +63227TIP3 OH299743 6.631 5.878 11.270 -0.5288 -0.1086 0.1131 +63227TIP3 H199744 6.563 5.941 11.244 -0.7273 -0.6788 -0.7616 +63227TIP3 H299745 6.608 5.855 11.360 0.6252 2.4978 1.1678 +63228TIP3 OH299746 0.392 10.494 14.504 0.2990 0.5881 -0.7574 +63228TIP3 H199747 0.434 10.576 14.529 1.8208 -0.5321 0.5823 +63228TIP3 H299748 0.409 10.435 14.578 -0.5043 -1.0141 -1.7971 +63229TIP3 OH299749 10.415 2.822 11.649 0.2572 0.4296 -0.5255 +63229TIP3 H199750 10.387 2.910 11.624 1.4680 0.6914 -1.0692 +63229TIP3 H299751 10.340 2.784 11.693 -1.0059 0.9943 -2.0947 +63230TIP3 OH299752 1.270 3.503 11.796 0.1684 0.6010 0.7447 +63230TIP3 H199753 1.340 3.563 11.769 -0.0785 -0.1066 -1.7060 +63230TIP3 H299754 1.316 3.422 11.817 0.2883 0.8926 1.6268 +63231TIP3 OH299755 8.116 10.842 8.584 -0.0433 0.4263 0.6928 +63231TIP3 H199756 8.055 10.829 8.657 1.4581 -1.4001 1.7400 +63231TIP3 H299757 8.202 10.826 8.623 0.9521 1.0446 -1.1497 +63232TIP3 OH299758 10.342 9.855 13.746 -0.4565 0.0654 -0.0846 +63232TIP3 H199759 10.353 9.760 13.748 0.0127 0.1233 0.4097 +63232TIP3 H299760 10.360 9.883 13.836 -0.3456 0.6493 -0.2846 +63233TIP3 OH299761 0.617 4.448 8.202 -0.0345 0.2080 0.0472 +63233TIP3 H199762 0.606 4.418 8.112 -0.1810 1.1415 -0.2585 +63233TIP3 H299763 0.689 4.511 8.198 -0.0474 0.2610 0.5765 +63234TIP3 OH299764 2.189 9.405 7.998 0.0683 -0.4168 -0.4730 +63234TIP3 H199765 2.165 9.383 8.089 -0.0231 0.5428 -0.2571 +63234TIP3 H299766 2.252 9.337 7.973 -0.6582 -1.2756 -0.0406 +63235TIP3 OH299767 0.340 6.394 11.353 -0.0972 -0.1590 0.1919 +63235TIP3 H199768 0.362 6.485 11.375 0.3475 -0.7572 2.4179 +63235TIP3 H299769 0.424 6.348 11.355 -0.6677 -1.1916 2.1758 +63236TIP3 OH299770 4.560 3.079 10.035 -0.1029 0.3866 0.1029 +63236TIP3 H199771 4.522 3.164 10.013 -1.6185 -0.8681 -2.5871 +63236TIP3 H299772 4.655 3.092 10.028 -0.3086 1.8979 -0.0883 +63237TIP3 OH299773 8.422 2.049 13.598 -0.2255 -0.0329 -1.0735 +63237TIP3 H199774 8.492 2.110 13.570 -0.0578 -0.6010 -1.9282 +63237TIP3 H299775 8.463 1.963 13.595 -0.0682 -0.1005 1.4245 +63238TIP3 OH299776 2.167 4.926 11.689 -0.1563 0.0332 -0.0166 +63238TIP3 H199777 2.252 4.968 11.680 -0.4427 0.8291 0.9127 +63238TIP3 H299778 2.188 4.833 11.700 0.5700 0.1729 -0.1417 +63239TIP3 OH299779 4.817 3.546 11.742 -0.2262 0.8833 0.2067 +63239TIP3 H199780 4.857 3.504 11.665 -0.1052 0.0281 0.7145 +63239TIP3 H299781 4.855 3.633 11.744 -0.7810 1.1841 -1.1145 +63240TIP3 OH299782 10.514 5.159 11.183 -0.1000 0.5432 0.4653 +63240TIP3 H199783 10.426 5.188 11.159 0.8690 2.6627 -0.8371 +63240TIP3 H299784 10.541 5.219 11.252 -0.0361 -0.7986 1.6611 +63241TIP3 OH299785 5.360 2.209 14.383 -0.0316 -0.1148 0.2097 +63241TIP3 H199786 5.271 2.231 14.411 -0.1396 -0.5151 0.1945 +63241TIP3 H299787 5.402 2.293 14.365 -0.7379 0.0293 -0.8118 +63242TIP3 OH299788 9.807 3.101 13.499 -0.3564 0.0611 0.3274 +63242TIP3 H199789 9.804 3.007 13.484 -0.3980 0.0539 0.3820 +63242TIP3 H299790 9.786 3.112 13.591 -0.6922 0.1467 0.2439 +63243TIP3 OH299791 2.663 9.285 7.447 -0.1371 -0.2141 0.3412 +63243TIP3 H199792 2.583 9.237 7.426 0.3881 -0.5591 -0.9320 +63243TIP3 H299793 2.725 9.218 7.476 -0.1686 0.0073 0.9493 +63244TIP3 OH299794 0.943 0.261 10.361 0.1422 -0.1581 -0.0010 +63244TIP3 H199795 1.038 0.264 10.375 -0.0466 -0.8818 1.6627 +63244TIP3 H299796 0.930 0.311 10.280 1.6220 2.7395 1.3637 +63245TIP3 OH299797 1.993 5.818 11.398 0.2186 -0.5287 0.4196 +63245TIP3 H199798 1.995 5.876 11.474 -2.0365 0.8007 -0.4316 +63245TIP3 H299799 2.070 5.844 11.347 1.1698 -0.7199 1.6974 +63246TIP3 OH299800 2.538 10.525 13.011 -0.1150 0.5088 0.2398 +63246TIP3 H199801 2.623 10.505 13.049 0.3072 0.9283 -0.4720 +63246TIP3 H299802 2.489 10.443 13.018 0.8519 -0.1678 -0.6803 +63247TIP3 OH299803 0.739 7.823 11.104 -0.4729 -0.1686 0.1945 +63247TIP3 H199804 0.820 7.863 11.137 -0.2267 2.7665 -3.3133 +63247TIP3 H299805 0.672 7.890 11.120 -1.2079 -0.5862 -1.0161 +63248TIP3 OH299806 9.763 0.643 14.377 -0.0356 -0.3791 0.6066 +63248TIP3 H199807 9.678 0.637 14.334 -0.1548 1.5860 0.4604 +63248TIP3 H299808 9.780 0.555 14.409 -2.5800 -0.6335 1.4962 +63249TIP3 OH299809 4.876 0.845 13.089 -0.4542 -0.2693 -0.1796 +63249TIP3 H199810 4.802 0.815 13.038 1.5251 -2.6637 -1.8719 +63249TIP3 H299811 4.926 0.901 13.029 -0.0150 -0.0630 0.3643 +63250TIP3 OH299812 7.527 10.542 11.567 -0.1536 -0.2167 -0.1993 +63250TIP3 H199813 7.602 10.491 11.597 -0.9351 -0.1330 2.1049 +63250TIP3 H299814 7.465 10.476 11.535 -0.3558 -0.5920 0.9013 +63251TIP3 OH299815 0.507 8.719 13.311 -0.0270 0.0995 -0.0631 +63251TIP3 H199816 0.545 8.755 13.390 -1.3342 0.5476 0.3878 +63251TIP3 H299817 0.582 8.689 13.259 0.8973 0.7591 0.8674 +63252TIP3 OH299818 9.338 2.550 9.510 -0.5818 0.2624 0.1019 +63252TIP3 H199819 9.342 2.535 9.604 0.4274 -0.8406 -0.0841 +63252TIP3 H299820 9.288 2.476 9.476 -0.1346 0.1433 -0.3121 +63253TIP3 OH299821 6.862 5.332 13.117 0.1366 0.3693 0.3039 +63253TIP3 H199822 6.887 5.246 13.083 0.9522 0.8218 -0.2731 +63253TIP3 H299823 6.803 5.368 13.051 0.4536 0.5920 0.1398 +63254TIP3 OH299824 6.076 7.817 7.285 0.5321 -1.0503 -0.1438 +63254TIP3 H199825 6.145 7.807 7.350 -0.5201 -1.3417 0.9806 +63254TIP3 H299826 6.032 7.732 7.284 -1.5723 -0.0702 1.3134 +63255TIP3 OH299827 6.748 10.667 13.162 -0.0065 -0.1611 0.0806 +63255TIP3 H199828 6.798 10.667 13.244 0.1820 1.0333 -0.0253 +63255TIP3 H299829 6.786 10.738 13.110 -0.0111 -0.9977 -1.1265 +63256TIP3 OH299830 0.588 9.875 11.259 -0.0254 -0.0133 0.5452 +63256TIP3 H199831 0.529 9.803 11.237 -0.1713 0.8518 -2.2694 +63256TIP3 H299832 0.549 9.916 11.336 -0.1566 -2.6170 1.9736 +63257TIP3 OH299833 2.699 6.721 12.724 -0.2691 0.6025 -0.7579 +63257TIP3 H199834 2.775 6.757 12.677 -0.0738 0.6514 -0.4076 +63257TIP3 H299835 2.700 6.628 12.702 -0.0666 0.5893 -0.6991 +63258TIP3 OH299836 8.141 0.097 14.194 -0.9650 -0.3172 0.0675 +63258TIP3 H199837 8.195 0.051 14.129 -1.6713 -3.1654 1.3280 +63258TIP3 H299838 8.065 0.128 14.144 0.6938 1.8629 -1.3066 +63259TIP3 OH299839 0.518 4.245 13.907 0.4960 -0.1082 -0.7301 +63259TIP3 H199840 0.536 4.271 13.817 -1.3003 -1.0679 -1.4131 +63259TIP3 H299841 0.559 4.159 13.917 -2.2493 -1.6548 -1.8417 +63260TIP3 OH299842 0.294 0.153 7.595 -0.3310 0.7041 0.1756 +63260TIP3 H199843 0.357 0.174 7.525 1.2176 -0.7609 1.0628 +63260TIP3 H299844 0.220 0.113 7.550 0.1639 0.7940 -0.7380 +63261TIP3 OH299845 3.374 3.071 15.134 0.0385 0.0259 -0.1695 +63261TIP3 H199846 3.387 3.006 15.065 0.1809 0.0835 -0.1965 +63261TIP3 H299847 3.278 3.078 15.142 0.0215 -0.0710 -0.2745 +63262TIP3 OH299848 3.854 6.173 9.940 0.2924 0.2651 -0.3673 +63262TIP3 H199849 3.910 6.228 9.884 0.9075 -0.6116 -0.6369 +63262TIP3 H299850 3.853 6.088 9.896 0.9438 -0.5016 1.0305 +63263TIP3 OH299851 2.127 5.674 14.124 0.1328 0.3587 0.1554 +63263TIP3 H199852 2.086 5.606 14.178 -0.6112 0.9868 0.4033 +63263TIP3 H299853 2.130 5.751 14.182 -1.2654 1.2363 -0.8765 +63264TIP3 OH299854 4.256 0.025 10.548 0.0865 0.0631 0.2752 +63264TIP3 H199855 4.195 0.097 10.536 -0.2222 -0.3435 -0.7910 +63264TIP3 H299856 4.233 -0.037 10.478 1.2800 -0.3976 0.2658 +63265TIP3 OH299857 4.236 0.400 10.323 0.3359 -0.1266 0.1153 +63265TIP3 H199858 4.207 0.439 10.241 0.3580 0.6805 0.4777 +63265TIP3 H299859 4.250 0.475 10.381 0.4922 -0.6754 0.7984 +63266TIP3 OH299860 7.928 10.497 10.099 -0.4132 -0.5154 0.5609 +63266TIP3 H199861 7.932 10.590 10.075 0.8514 -1.0301 -1.4330 +63266TIP3 H299862 7.858 10.461 10.044 -1.7310 -0.5767 2.1856 +63267TIP3 OH299863 5.294 8.852 8.734 0.0853 0.2269 0.1774 +63267TIP3 H199864 5.260 8.890 8.653 -0.0308 1.6303 0.8515 +63267TIP3 H299865 5.232 8.879 8.801 1.0459 0.4842 0.9873 +63268TIP3 OH299866 3.059 6.623 13.032 -0.2591 -0.6931 0.0059 +63268TIP3 H199867 3.055 6.574 13.114 0.8372 0.4790 0.7987 +63268TIP3 H299868 3.093 6.708 13.056 -0.7813 0.0078 -1.5524 +63269TIP3 OH299869 4.687 8.083 10.889 -0.2821 0.6831 -0.1800 +63269TIP3 H199870 4.657 8.008 10.940 -0.4791 0.1694 -1.0356 +63269TIP3 H299871 4.775 8.058 10.860 -0.5513 0.5595 -0.9016 +63270TIP3 OH299872 9.196 5.245 13.685 0.2916 -0.0076 0.2063 +63270TIP3 H199873 9.198 5.335 13.717 2.7889 0.4087 -0.8092 +63270TIP3 H299874 9.107 5.231 13.654 0.1751 2.6304 -0.8637 +63271TIP3 OH299875 6.718 0.180 7.954 -0.5353 -0.1318 0.6924 +63271TIP3 H199876 6.746 0.201 8.043 -1.2031 0.2594 0.8180 +63271TIP3 H299877 6.651 0.113 7.965 -2.3798 1.6186 0.6769 +63272TIP3 OH299878 10.450 0.922 13.668 0.1553 -0.1277 -0.0320 +63272TIP3 H199879 10.409 0.873 13.596 -0.7295 -0.3930 0.6293 +63272TIP3 H299880 10.542 0.897 13.665 0.0621 -0.3960 -0.8648 +63273TIP3 OH299881 9.004 0.172 13.480 -0.8715 0.1604 0.5200 +63273TIP3 H199882 9.091 0.206 13.462 -1.1198 1.5143 1.7057 +63273TIP3 H299883 9.004 0.155 13.574 -1.4663 -1.0958 0.3044 +63274TIP3 OH299884 1.201 10.993 7.344 -0.2528 0.0038 -0.8796 +63274TIP3 H199885 1.208 11.084 7.372 0.2999 -0.1387 -0.5372 +63274TIP3 H299886 1.118 10.963 7.380 -0.0534 0.1379 -0.2961 +63275TIP3 OH299887 8.604 9.487 10.579 -0.1452 0.0463 -0.3195 +63275TIP3 H199888 8.689 9.445 10.591 -0.4801 -0.8778 -1.0565 +63275TIP3 H299889 8.608 9.528 10.493 -0.8340 -1.0237 -0.8880 +63276TIP3 OH299890 5.064 10.214 9.880 -0.1923 0.2587 -0.3137 +63276TIP3 H199891 5.005 10.141 9.896 -0.6189 0.5869 -0.3974 +63276TIP3 H299892 5.085 10.248 9.968 0.1657 -0.0845 -0.2611 +63277TIP3 OH299893 3.079 3.850 10.134 -0.2561 0.2713 -0.1935 +63277TIP3 H199894 3.150 3.905 10.169 -1.1795 1.6655 -0.4399 +63277TIP3 H299895 3.093 3.850 10.040 -0.1069 -0.1462 -0.1726 +63278TIP3 OH299896 9.173 6.092 11.836 0.3968 0.0480 0.7352 +63278TIP3 H199897 9.252 6.077 11.889 -0.3186 0.4179 1.9519 +63278TIP3 H299898 9.152 6.184 11.852 -1.4450 -0.5608 2.1182 +63279TIP3 OH299899 7.323 1.040 10.253 0.2756 0.0030 -0.1286 +63279TIP3 H199900 7.273 1.036 10.335 -0.2221 0.7072 -0.3857 +63279TIP3 H299901 7.379 0.962 10.255 -0.3503 -0.4468 0.4813 +63280TIP3 OH299902 1.671 2.687 14.246 -0.4315 0.9540 -0.0093 +63280TIP3 H199903 1.675 2.646 14.159 0.8796 -1.6920 1.1798 +63280TIP3 H299904 1.747 2.744 14.249 0.8506 -0.7008 0.1435 +63281TIP3 OH299905 8.537 1.724 9.505 -0.4114 -0.5669 0.0939 +63281TIP3 H199906 8.469 1.691 9.564 -1.3295 0.6173 -0.2654 +63281TIP3 H299907 8.615 1.674 9.528 -1.8378 -3.4024 -0.8402 +63282TIP3 OH299908 2.295 3.936 10.511 0.3134 -0.4390 -0.8985 +63282TIP3 H199909 2.375 3.984 10.531 -0.0893 -0.3302 0.5069 +63282TIP3 H299910 2.227 3.980 10.561 -0.3277 -1.5566 -0.7536 +63283TIP3 OH299911 6.335 9.587 9.433 -0.0903 -0.2117 -0.2943 +63283TIP3 H199912 6.382 9.529 9.373 -1.2342 -0.3312 -1.1011 +63283TIP3 H299913 6.259 9.537 9.461 -0.6270 0.5629 -0.3131 +63284TIP3 OH299914 1.948 2.134 11.270 -0.0888 0.3307 0.0655 +63284TIP3 H199915 1.950 2.055 11.324 0.0092 0.7160 0.6456 +63284TIP3 H299916 1.972 2.204 11.331 1.6795 0.5867 -0.8441 +63285TIP3 OH299917 9.794 0.213 14.906 -0.0718 -0.2995 0.7579 +63285TIP3 H199918 9.869 0.211 14.965 -0.2251 -0.4271 0.9483 +63285TIP3 H299919 9.751 0.296 14.925 -0.4988 -0.6406 1.2967 +63286TIP3 OH299920 7.515 10.635 13.414 -0.3057 -0.1204 -0.2920 +63286TIP3 H199921 7.471 10.640 13.498 -1.9476 0.4799 -1.1565 +63286TIP3 H299922 7.592 10.691 13.424 0.2619 -1.0912 1.1891 +63287TIP3 OH299923 2.672 3.425 11.486 -0.6661 -0.3181 -0.5993 +63287TIP3 H199924 2.659 3.337 11.450 -0.4170 -0.3677 -0.5655 +63287TIP3 H299925 2.632 3.421 11.573 0.5417 -0.7975 -0.0453 +63288TIP3 OH299926 3.618 7.496 7.640 -0.0112 0.6940 0.4450 +63288TIP3 H199927 3.683 7.493 7.711 0.5088 -0.6903 -0.0349 +63288TIP3 H299928 3.637 7.576 7.593 -0.0577 1.3952 1.5805 +63289TIP3 OH299929 3.215 9.466 12.609 -0.3192 -0.1924 -0.4380 +63289TIP3 H199930 3.134 9.484 12.561 -0.6263 2.1758 0.7928 +63289TIP3 H299931 3.188 9.411 12.683 -1.0614 1.3375 0.4888 +63290TIP3 OH299932 7.508 10.580 12.904 -0.5292 0.2115 0.3411 +63290TIP3 H199933 7.508 10.539 12.990 0.9158 -1.3346 -0.3386 +63290TIP3 H299934 7.584 10.637 12.903 1.4552 -2.2534 -0.9178 +63291TIP3 OH299935 9.019 10.767 11.911 0.2246 0.1182 -0.3348 +63291TIP3 H199936 8.968 10.702 11.862 1.8974 -1.5369 0.0024 +63291TIP3 H299937 9.051 10.827 11.844 0.2326 -0.5361 -0.9411 +63292TIP3 OH299938 4.473 2.601 13.997 -0.1130 0.3251 0.0580 +63292TIP3 H199939 4.387 2.644 13.992 -0.2258 0.2758 1.4166 +63292TIP3 H299940 4.458 2.513 13.964 -0.3051 0.6868 -0.8660 +63293TIP3 OH299941 0.953 0.541 12.478 0.0480 -0.1812 -0.4670 +63293TIP3 H199942 0.909 0.626 12.470 0.8345 0.2614 -0.1882 +63293TIP3 H299943 0.918 0.490 12.405 -1.4936 -0.1117 0.1902 +63294TIP3 OH299944 8.945 4.845 13.603 0.5373 0.0553 -0.1935 +63294TIP3 H199945 8.885 4.919 13.616 0.1081 -0.3197 -0.0554 +63294TIP3 H299946 9.016 4.862 13.665 0.3343 0.2396 -0.0081 +63295TIP3 OH299947 10.453 3.576 14.118 0.3601 0.7111 0.0799 +63295TIP3 H199948 10.534 3.542 14.155 0.1002 1.3792 1.3108 +63295TIP3 H299949 10.385 3.550 14.180 -0.6050 -0.9425 -1.5494 +63296TIP3 OH299950 6.517 10.389 10.879 0.3102 -0.1397 -0.2244 +63296TIP3 H199951 6.528 10.305 10.924 -0.7459 1.0043 2.3880 +63296TIP3 H299952 6.426 10.414 10.897 0.8520 1.9629 -0.1563 +63297TIP3 OH299953 4.001 7.462 11.432 0.1423 0.3285 0.2236 +63297TIP3 H199954 4.011 7.535 11.372 0.5293 2.7479 3.0156 +63297TIP3 H299955 3.929 7.487 11.490 0.4384 -1.3858 1.4224 +63298TIP3 OH299956 0.158 9.280 8.550 -0.2840 -0.5546 0.3807 +63298TIP3 H199957 0.182 9.198 8.508 0.4514 0.2712 -0.9065 +63298TIP3 H299958 0.155 9.344 8.479 0.9125 0.8989 1.5407 +63299TIP3 OH299959 1.621 1.556 15.077 -0.0993 0.0676 -0.3935 +63299TIP3 H199960 1.681 1.539 15.149 -0.5963 -0.9815 -0.2066 +63299TIP3 H299961 1.561 1.622 15.110 -0.7094 -0.8555 0.3976 +63300TIP3 OH299962 8.879 5.233 13.985 -0.8330 -0.1707 -0.3707 +63300TIP3 H199963 8.917 5.265 14.067 -0.6874 -0.1368 -0.4499 +63300TIP3 H299964 8.951 5.184 13.944 -1.0225 -0.5192 -0.2961 +63301TIP3 OH299965 10.082 3.136 13.617 0.3169 -0.2995 0.1225 +63301TIP3 H199966 10.088 3.161 13.524 -2.4359 -1.4488 -0.4632 +63301TIP3 H299967 10.037 3.209 13.659 -0.7499 -0.8535 -0.0158 +63302TIP3 OH299968 4.314 4.974 10.398 0.8017 0.1053 -0.0608 +63302TIP3 H199969 4.251 4.990 10.468 -1.4191 -3.0917 -1.0833 +63302TIP3 H299970 4.303 5.047 10.338 1.3017 1.8468 1.8749 +63303TIP3 OH299971 8.994 6.424 13.597 0.2697 0.2609 -0.2879 +63303TIP3 H199972 9.025 6.350 13.649 -0.5836 0.8992 1.2028 +63303TIP3 H299973 9.024 6.406 13.508 0.4931 -1.6241 0.1333 +63304TIP3 OH299974 4.193 2.005 8.966 0.0684 0.7896 0.4676 +63304TIP3 H199975 4.285 2.023 8.985 -0.2307 0.9100 1.9184 +63304TIP3 H299976 4.180 1.914 8.991 -0.5119 1.1606 1.6026 +63305TIP3 OH299977 5.463 2.693 10.434 0.3672 0.0872 0.4092 +63305TIP3 H199978 5.471 2.598 10.433 0.1048 0.0711 -0.5942 +63305TIP3 H299979 5.538 2.723 10.485 0.0857 -0.6832 1.3068 +63306TIP3 OH299980 1.718 0.621 11.982 -0.0065 -0.2927 -0.1598 +63306TIP3 H199981 1.764 0.618 12.066 0.0435 -0.4353 -0.1926 +63306TIP3 H299982 1.770 0.565 11.924 0.2381 0.2005 -0.4244 +63307TIP3 OH299983 3.373 10.966 11.529 0.1147 0.5426 0.1469 +63307TIP3 H199984 3.287 10.922 11.531 0.3251 0.1240 0.1570 +63307TIP3 H299985 3.423 10.917 11.463 1.2941 -1.0441 2.1091 +63308TIP3 OH299986 0.628 6.817 11.334 0.7664 -0.2285 0.3222 +63308TIP3 H199987 0.667 6.880 11.395 1.2560 -0.7547 0.5634 +63308TIP3 H299988 0.669 6.836 11.250 1.8811 -1.0471 0.6575 +63309TIP3 OH299989 1.103 1.563 9.916 0.2673 -0.3376 -0.2156 +63309TIP3 H199990 1.146 1.479 9.900 1.1896 0.4196 -2.1228 +63309TIP3 H299991 1.171 1.618 9.954 0.0116 -0.1173 -0.0762 +63310TIP3 OH299992 8.848 5.363 11.251 -0.2622 -0.3108 0.0660 +63310TIP3 H199993 8.884 5.274 11.256 -2.4171 -1.1731 1.6259 +63310TIP3 H299994 8.861 5.399 11.338 1.7886 1.5252 -0.8778 +63311TIP3 OH299995 11.321 9.173 14.252 -0.0773 -0.3160 0.4176 +63311TIP3 H199996 11.298 9.099 14.196 -1.4083 0.8172 -0.6032 +63311TIP3 H299997 11.374 9.230 14.196 0.3865 -0.1810 0.9827 +63312TIP3 OH299998 5.290 11.506 11.184 1.1379 0.5533 -0.0988 +63312TIP3 H199999 5.383 11.485 11.193 1.3711 0.6122 -1.8844 +63312TIP3 H2 0 5.262 11.534 11.271 1.9140 -2.7867 1.3758 +63313TIP3 OH2 1 2.147 8.701 12.720 -0.1067 -0.4717 0.1116 +63313TIP3 H1 2 2.153 8.778 12.663 1.1548 -0.2501 0.5168 +63313TIP3 H2 3 2.145 8.737 12.809 -0.0185 -0.8883 0.2855 +63314TIP3 OH2 4 9.985 2.916 12.291 -0.5485 -0.0135 0.2843 +63314TIP3 H1 5 9.938 2.997 12.306 -2.1421 -0.9281 0.4379 +63314TIP3 H2 6 10.016 2.890 12.378 0.4885 0.7094 0.1493 +63315TIP3 OH2 7 8.666 3.651 11.183 0.1921 0.0402 0.3722 +63315TIP3 H1 8 8.611 3.729 11.176 1.7866 1.1677 -0.2648 +63315TIP3 H2 9 8.635 3.594 11.112 -0.9301 0.1240 0.7841 +63316TIP3 OH2 10 6.522 3.995 9.987 -0.1716 0.3391 0.0021 +63316TIP3 H1 11 6.559 4.082 10.004 0.8541 -0.4077 1.8975 +63316TIP3 H2 12 6.598 3.941 9.964 -0.8037 -0.0682 -1.1878 +63317TIP3 OH2 13 7.139 10.223 10.030 0.2804 0.2425 -0.2220 +63317TIP3 H1 14 7.173 10.308 9.999 -0.6333 0.5778 -0.3268 +63317TIP3 H2 15 7.082 10.245 10.103 -1.1138 -0.1335 -1.1610 +63318TIP3 OH2 16 10.485 10.785 13.512 -0.0341 -0.2956 0.2499 +63318TIP3 H1 17 10.477 10.845 13.438 1.1834 0.8361 0.9932 +63318TIP3 H2 18 10.417 10.814 13.573 0.6110 0.4228 0.6482 +63319TIP3 OH2 19 2.819 3.929 10.847 0.4132 0.5053 -0.2851 +63319TIP3 H1 20 2.828 3.861 10.780 -0.5837 -0.4151 0.4693 +63319TIP3 H2 21 2.750 3.896 10.904 0.5861 1.7194 0.6521 +63320TIP3 OH2 22 11.530 3.673 13.314 0.1395 0.6279 -0.1654 +63320TIP3 H1 23 11.455 3.697 13.367 -0.3797 1.2721 -1.1673 +63320TIP3 H2 24 11.522 3.725 13.234 1.4146 0.3904 -0.4806 +63321TIP3 OH2 25 0.362 3.179 11.713 0.3169 -0.0390 0.9871 +63321TIP3 H1 26 0.325 3.183 11.625 -0.3734 0.1302 1.2771 +63321TIP3 H2 27 0.456 3.163 11.699 -0.0668 -2.0421 0.2595 +63322TIP3 OH2 28 1.776 8.173 11.209 0.1492 0.4118 0.0902 +63322TIP3 H1 29 1.745 8.258 11.241 0.7884 0.4588 0.6127 +63322TIP3 H2 30 1.838 8.196 11.139 -0.7258 0.3284 -0.7243 +63323TIP3 OH2 31 7.208 2.480 14.214 0.3379 0.8727 -0.2567 +63323TIP3 H1 32 7.222 2.483 14.309 1.7282 -1.8862 -0.2794 +63323TIP3 H2 33 7.117 2.451 14.205 0.5135 0.1035 0.2830 +63324TIP3 OH2 34 11.560 1.139 13.037 0.3660 -0.0974 0.0058 +63324TIP3 H1 35 11.580 1.172 13.125 -1.9277 -0.1794 0.6142 +63324TIP3 H2 36 11.474 1.173 13.017 -1.5200 -4.2190 -0.0090 +63325TIP3 OH2 37 3.196 10.607 10.491 0.0463 -0.0509 0.2974 +63325TIP3 H1 38 3.139 10.636 10.419 -0.0861 -0.2529 0.3182 +63325TIP3 H2 39 3.285 10.617 10.457 0.0539 1.5408 0.7356 +63326TIP3 OH2 40 1.039 3.837 11.678 0.0703 0.1321 -0.0907 +63326TIP3 H1 41 1.062 3.764 11.736 -0.1542 1.0314 1.1879 +63326TIP3 H2 42 1.083 3.913 11.717 -1.7028 1.1398 0.0807 +63327TIP3 OH2 43 7.966 4.128 12.819 0.2849 -0.1066 0.0330 +63327TIP3 H1 44 8.041 4.109 12.762 0.7226 0.2550 0.4858 +63327TIP3 H2 45 7.996 4.198 12.876 -0.8848 1.0983 -0.7685 +63328TIP3 OH2 46 3.706 1.922 12.496 -0.2378 0.0444 0.6941 +63328TIP3 H1 47 3.772 1.866 12.454 1.9608 1.6475 1.8272 +63328TIP3 H2 48 3.649 1.950 12.424 2.0248 0.8619 -0.8817 +63329TIP3 OH2 49 3.581 1.530 9.691 -0.2532 0.4091 0.4069 +63329TIP3 H1 50 3.530 1.492 9.762 -0.2846 -0.1093 0.1097 +63329TIP3 H2 51 3.622 1.607 9.730 -1.3798 0.9301 0.6147 +63330TIP3 OH2 52 0.491 8.721 13.817 0.2253 -0.2952 -0.4112 +63330TIP3 H1 53 0.404 8.692 13.787 1.0331 -1.7532 -1.4669 +63330TIP3 H2 54 0.529 8.643 13.857 0.8928 0.4537 0.4236 +63331TIP3 OH2 55 4.105 10.333 8.289 0.1861 0.7716 -0.3444 +63331TIP3 H1 56 4.152 10.379 8.219 -1.5721 1.0809 -1.3803 +63331TIP3 H2 57 4.078 10.403 8.349 2.1689 0.4523 1.0156 +63332TIP3 OH2 58 1.140 7.803 9.221 0.4038 -0.2311 0.4228 +63332TIP3 H1 59 1.186 7.780 9.140 2.4667 -1.5416 1.8600 +63332TIP3 H2 60 1.131 7.898 9.217 0.1485 -0.2978 -1.4694 +63333TIP3 OH2 61 7.289 0.732 8.728 -0.1094 0.0398 0.6811 +63333TIP3 H1 62 7.193 0.724 8.725 -0.4531 2.9236 0.6547 +63333TIP3 H2 63 7.311 0.782 8.650 1.3267 0.1087 1.1036 +63334TIP3 OH2 64 0.188 11.475 8.515 0.9015 -0.2597 0.3205 +63334TIP3 H1 65 0.239 11.550 8.483 0.8559 -0.1622 0.4729 +63334TIP3 H2 66 0.112 11.515 8.558 -0.6088 -0.4261 -2.0100 +63335TIP3 OH2 67 9.656 4.665 13.972 0.4089 -0.7458 -0.2040 +63335TIP3 H1 68 9.588 4.653 13.906 1.3805 0.8536 -1.6052 +63335TIP3 H2 69 9.676 4.577 14.003 -0.9084 -1.4313 -1.2031 +63336TIP3 OH2 70 11.438 10.176 11.420 0.2204 -0.6550 -0.1740 +63336TIP3 H1 71 11.500 10.230 11.371 -0.4229 -0.0733 -0.3688 +63336TIP3 H2 72 11.460 10.193 11.512 0.0757 -0.1164 -0.2346 +63337TIP3 OH2 73 11.609 11.563 9.334 -0.9763 0.1827 0.1032 +63337TIP3 H1 74 11.551 11.634 9.307 -2.2046 -0.9376 -0.3254 +63337TIP3 H2 75 11.579 11.540 9.422 0.0452 0.8054 0.6284 +63338TIP3 OH2 76 6.540 8.074 9.167 0.5590 -0.5152 0.4173 +63338TIP3 H1 77 6.478 8.001 9.177 -0.1881 -0.3548 -2.1742 +63338TIP3 H2 78 6.623 8.032 9.145 0.6123 -0.6268 0.8191 +63339TIP3 OH2 79 0.580 0.462 12.028 -0.3935 -0.3160 -0.1968 +63339TIP3 H1 80 0.628 0.384 12.057 -0.0474 -0.6658 -1.6633 +63339TIP3 H2 81 0.585 0.460 11.933 -0.4224 1.4953 -0.2676 +63340TIP3 OH2 82 0.539 4.851 14.543 0.0486 0.4239 -0.0771 +63340TIP3 H1 83 0.615 4.878 14.491 0.3739 -1.1118 -0.4248 +63340TIP3 H2 84 0.552 4.894 14.628 0.1258 1.9931 -0.8414 +63341TIP3 OH2 85 3.022 11.247 10.442 0.1275 -0.0363 0.0216 +63341TIP3 H1 86 2.954 11.179 10.445 0.2139 -0.1027 0.6226 +63341TIP3 H2 87 2.973 11.329 10.453 0.0425 -0.0104 -0.5258 +63342TIP3 OH2 88 3.686 2.589 9.987 -0.0909 -0.1165 -0.1752 +63342TIP3 H1 89 3.722 2.542 10.063 -0.6786 0.7952 0.6958 +63342TIP3 H2 90 3.739 2.668 9.981 -1.2429 0.7257 0.4673 +63343TIP3 OH2 91 0.008 9.892 9.570 0.2027 0.2243 0.2897 +63343TIP3 H1 92 0.075 9.946 9.612 3.4886 -2.5355 -0.9248 +63343TIP3 H2 93 -0.051 9.867 9.641 0.7916 2.2064 1.5625 +63344TIP3 OH2 94 5.937 7.370 14.208 0.4277 0.0492 -0.7294 +63344TIP3 H1 95 5.952 7.323 14.127 0.4287 -2.4225 0.6126 +63344TIP3 H2 96 5.914 7.302 14.272 -0.4120 1.9686 1.1505 +63345TIP3 OH2 97 7.791 5.590 13.489 0.3507 -0.3936 -0.2754 +63345TIP3 H1 98 7.749 5.672 13.462 -0.0112 -0.5030 -0.0572 +63345TIP3 H2 99 7.728 5.522 13.464 0.3580 -0.5526 0.1368 +63346TIP3 OH2 100 7.242 7.598 12.752 -0.1537 0.1724 -0.3641 +63346TIP3 H1 101 7.185 7.624 12.825 -1.9855 0.0679 -1.6990 +63346TIP3 H2 102 7.214 7.509 12.730 1.3131 -0.3188 -0.3546 +63347TIP3 OH2 103 4.342 9.121 12.271 -0.1041 -0.1269 0.1896 +63347TIP3 H1 104 4.381 9.037 12.247 0.3320 0.2862 -0.6132 +63347TIP3 H2 105 4.385 9.185 12.214 -1.0753 0.5186 0.1360 +63348TIP3 OH2 106 1.669 6.155 10.005 0.3045 0.0166 -0.3365 +63348TIP3 H1 107 1.744 6.156 9.946 0.1599 0.7072 -0.5200 +63348TIP3 H2 108 1.698 6.206 10.081 -0.6147 1.9869 -1.2411 +63349TIP3 OH2 109 6.330 5.010 10.531 0.1351 -0.1300 0.3141 +63349TIP3 H1 110 6.236 5.000 10.515 -0.0788 2.5747 -0.5465 +63349TIP3 H2 111 6.365 5.042 10.448 1.5856 0.1701 1.0168 +63350TIP3 OH2 112 9.041 3.236 9.769 0.6634 0.5059 -0.0384 +63350TIP3 H1 113 9.017 3.329 9.778 -1.2138 0.1565 -1.0582 +63350TIP3 H2 114 8.966 3.188 9.805 2.6380 -0.6887 2.8667 +63351TIP3 OH2 115 4.794 5.396 11.599 0.3161 0.3182 -0.0202 +63351TIP3 H1 116 4.725 5.461 11.592 -0.3538 0.1149 2.9775 +63351TIP3 H2 117 4.749 5.312 11.590 0.2258 0.2017 1.2982 +63352TIP3 OH2 118 10.271 10.213 12.522 0.5179 0.3333 -0.2323 +63352TIP3 H1 119 10.206 10.267 12.477 -2.2434 -2.0626 0.4826 +63352TIP3 H2 120 10.243 10.214 12.613 1.2188 -1.0848 0.0224 +63353TIP3 OH2 121 2.046 10.861 14.169 -1.0748 0.4789 0.9386 +63353TIP3 H1 122 2.129 10.877 14.124 -1.2589 0.4051 0.5695 +63353TIP3 H2 123 2.071 10.829 14.256 -0.7100 -0.9772 0.3253 +63354TIP3 OH2 124 7.734 2.421 8.153 -0.6258 -0.5628 0.3093 +63354TIP3 H1 125 7.657 2.467 8.187 -0.9921 -0.5259 -0.5615 +63354TIP3 H2 126 7.717 2.411 8.060 -1.3038 -3.8162 0.6352 +63355TIP3 OH2 127 8.150 6.734 14.031 -0.3306 0.3853 -0.0900 +63355TIP3 H1 128 8.183 6.743 13.941 1.0338 1.8263 0.5125 +63355TIP3 H2 129 8.173 6.645 14.057 0.7798 0.5155 -0.5958 +63356TIP3 OH2 130 9.866 6.771 12.322 0.3075 -0.5809 -0.0881 +63356TIP3 H1 131 9.876 6.712 12.248 2.0120 -0.7582 0.2391 +63356TIP3 H2 132 9.951 6.815 12.329 -0.6721 1.4019 0.1210 +63357TIP3 OH2 133 1.380 3.391 8.686 0.2501 -0.1052 0.4337 +63357TIP3 H1 134 1.363 3.305 8.648 0.6360 0.7025 -1.7178 +63357TIP3 H2 135 1.293 3.430 8.696 -0.0502 -1.2084 2.7639 +63358TIP3 OH2 136 7.931 3.718 9.141 -0.2607 -0.4121 -0.1235 +63358TIP3 H1 137 7.878 3.762 9.075 -1.9485 -1.3474 0.5329 +63358TIP3 H2 138 7.940 3.782 9.212 2.0342 0.8020 -1.3834 +63359TIP3 OH2 139 8.900 10.163 12.357 -0.3530 0.1139 0.1650 +63359TIP3 H1 140 8.915 10.231 12.424 1.5864 1.1851 -1.2548 +63359TIP3 H2 141 8.805 10.160 12.347 -0.7032 0.0971 2.7492 +63360TIP3 OH2 142 2.070 3.492 10.535 -0.0534 -0.7256 0.5570 +63360TIP3 H1 143 2.061 3.396 10.534 1.4809 -0.9302 1.4557 +63360TIP3 H2 144 2.117 3.512 10.455 1.0661 -0.9476 1.1304 +63361TIP3 OH2 145 5.083 3.665 13.871 -0.4035 -0.0398 0.1130 +63361TIP3 H1 146 5.087 3.613 13.790 1.8364 -1.6163 1.1296 +63361TIP3 H2 147 5.109 3.753 13.844 0.6063 -0.6096 -0.8818 +63362TIP3 OH2 148 3.906 5.743 14.122 -0.5259 0.2391 0.1534 +63362TIP3 H1 149 3.871 5.817 14.073 -0.8200 -0.2186 -0.3432 +63362TIP3 H2 150 3.829 5.692 14.147 -0.2888 -0.1884 0.0192 +63363TIP3 OH2 151 2.561 0.536 8.559 -0.0494 -0.3696 -0.0168 +63363TIP3 H1 152 2.512 0.545 8.641 1.6522 3.5198 0.7874 +63363TIP3 H2 153 2.507 0.583 8.495 -0.1703 -1.2533 -0.5757 +63364TIP3 OH2 154 6.472 7.922 14.655 0.6811 -0.2856 0.0170 +63364TIP3 H1 155 6.474 7.834 14.692 -0.7955 -0.0863 0.6459 +63364TIP3 H2 156 6.419 7.915 14.576 1.1270 -0.0841 -0.3066 +63365TIP3 OH2 157 4.351 2.533 11.259 -0.0364 0.7003 -0.0917 +63365TIP3 H1 158 4.377 2.545 11.168 -0.7118 1.0509 -0.2410 +63365TIP3 H2 159 4.302 2.451 11.259 -1.9088 1.7621 -0.4651 +63366TIP3 OH2 160 9.952 2.691 14.464 0.3578 0.0145 -0.2490 +63366TIP3 H1 161 10.019 2.669 14.399 1.2059 1.4913 0.0942 +63366TIP3 H2 162 9.965 2.627 14.534 0.8061 -0.2690 -0.5864 +63367TIP3 OH2 163 0.393 2.123 14.485 0.1180 0.0774 0.4707 +63367TIP3 H1 164 0.482 2.115 14.520 -0.0840 -0.4460 0.8770 +63367TIP3 H2 165 0.404 2.168 14.401 0.7128 0.4610 0.7465 +63368TIP3 OH2 166 9.133 3.816 14.597 0.0125 0.3728 -0.2830 +63368TIP3 H1 167 9.051 3.853 14.565 -0.7951 -0.2945 0.9261 +63368TIP3 H2 168 9.106 3.749 14.659 1.4786 -0.2928 -0.3229 +63369TIP3 OH2 169 9.536 3.067 13.671 -1.0362 -0.3313 -0.5262 +63369TIP3 H1 170 9.499 2.994 13.721 -1.5785 0.0496 -0.3676 +63369TIP3 H2 171 9.554 3.134 13.736 1.7601 -1.1823 -0.2769 +63370TIP3 OH2 172 3.524 9.222 9.016 -0.3287 0.3489 0.6820 +63370TIP3 H1 173 3.473 9.294 8.977 -0.9173 0.0094 0.8103 +63370TIP3 H2 174 3.543 9.164 8.943 -0.4754 0.2717 0.7050 +63371TIP3 OH2 175 0.731 0.880 8.783 -0.3813 0.4175 0.2770 +63371TIP3 H1 176 0.654 0.929 8.754 1.4094 2.5498 -1.2752 +63371TIP3 H2 177 0.746 0.815 8.715 -1.0777 -0.3512 0.8445 +63372TIP3 OH2 178 2.317 3.637 14.056 0.0365 -0.1856 -0.5828 +63372TIP3 H1 179 2.385 3.698 14.085 -0.5818 -0.0280 0.6157 +63372TIP3 H2 180 2.248 3.693 14.020 0.6294 -0.3600 -2.0449 +63373TIP3 OH2 181 3.650 10.933 8.880 0.4046 0.0060 -0.0006 +63373TIP3 H1 182 3.703 10.930 8.801 0.8763 -1.7067 0.3310 +63373TIP3 H2 183 3.565 10.968 8.850 0.3558 -1.2018 -1.4194 +63374TIP3 OH2 184 9.956 3.510 15.118 -0.0229 -0.0097 0.0053 +63374TIP3 H1 185 10.051 3.521 15.127 -0.0571 -0.7636 1.5161 +63374TIP3 H2 186 9.943 3.415 15.110 -0.6735 0.0597 0.1497 +63375TIP3 OH2 187 11.167 6.325 13.116 -0.2634 -0.5861 -0.3600 +63375TIP3 H1 188 11.203 6.408 13.149 -1.6603 0.2390 -0.8242 +63375TIP3 H2 189 11.171 6.266 13.191 2.0732 -0.5807 -0.3900 +63376TIP3 OH2 190 10.545 7.341 9.238 0.0118 -0.2286 -0.4463 +63376TIP3 H1 191 10.580 7.252 9.238 -0.2117 -0.3206 0.2712 +63376TIP3 H2 192 10.594 7.386 9.169 -0.5708 -1.1772 -1.5305 +63377TIP3 OH2 193 5.226 7.365 12.290 0.4725 -0.1745 -0.2332 +63377TIP3 H1 194 5.162 7.313 12.241 0.8206 -0.5157 -0.3276 +63377TIP3 H2 195 5.191 7.455 12.287 0.2674 -0.2685 -0.7289 +63378TIP3 OH2 196 7.316 10.433 9.928 -0.0244 0.3946 0.6926 +63378TIP3 H1 197 7.325 10.471 10.015 -0.5165 0.2451 0.8102 +63378TIP3 H2 198 7.402 10.447 9.887 0.3194 0.1688 1.3195 +63379TIP3 OH2 199 9.042 6.027 8.914 -0.2302 -0.0602 -0.5491 +63379TIP3 H1 200 9.042 6.040 9.009 -0.9686 1.0996 -0.6854 +63379TIP3 H2 201 9.118 6.075 8.882 -0.4660 0.2750 -0.6177 +63380TIP3 OH2 202 1.220 5.847 12.911 -0.0604 0.0442 -0.2809 +63380TIP3 H1 203 1.174 5.767 12.888 -1.2676 1.0527 -1.5102 +63380TIP3 H2 204 1.201 5.860 13.004 0.1198 -1.0399 -0.0758 +63381TIP3 OH2 205 8.117 1.437 7.751 0.3704 0.4481 -0.1350 +63381TIP3 H1 206 8.066 1.500 7.802 0.8021 1.5211 -0.9817 +63381TIP3 H2 207 8.197 1.423 7.803 -0.4303 -0.6901 0.8458 +63382TIP3 OH2 208 4.763 1.248 9.523 0.3479 0.0866 -0.0658 +63382TIP3 H1 209 4.822 1.180 9.555 -2.9835 -2.0177 2.2377 +63382TIP3 H2 210 4.796 1.328 9.564 1.4570 -1.0288 1.3667 +63383TIP3 OH2 211 10.269 6.531 12.565 0.4793 0.0167 0.3789 +63383TIP3 H1 212 10.302 6.611 12.606 2.1573 -0.0785 -0.6745 +63383TIP3 H2 213 10.334 6.464 12.588 0.0273 -0.6435 -0.2035 +63384TIP3 OH2 214 8.400 10.108 11.400 -0.1188 0.1613 0.2831 +63384TIP3 H1 215 8.318 10.107 11.352 0.1994 0.0309 -0.2621 +63384TIP3 H2 216 8.468 10.095 11.334 0.2382 -1.4617 0.9188 +63385TIP3 OH2 217 7.780 1.392 13.238 -0.4605 -0.3506 0.3092 +63385TIP3 H1 218 7.740 1.348 13.314 -0.7114 -0.9739 -0.1717 +63385TIP3 H2 219 7.874 1.383 13.253 -0.4276 1.9259 1.9081 +63386TIP3 OH2 220 4.233 6.858 12.495 -0.5160 -0.5356 0.1194 +63386TIP3 H1 221 4.312 6.840 12.444 -0.0349 0.5698 0.4432 +63386TIP3 H2 222 4.266 6.882 12.582 -1.1888 0.1848 0.1873 +63387TIP3 OH2 223 1.335 2.368 14.030 -0.5297 0.1445 0.3055 +63387TIP3 H1 224 1.355 2.295 13.971 -2.5429 -0.5679 0.4331 +63387TIP3 H2 225 1.362 2.446 13.981 -0.0227 -0.5690 -0.5892 +63388TIP3 OH2 226 6.503 2.628 12.514 -0.2774 0.1176 -0.0786 +63388TIP3 H1 227 6.499 2.547 12.463 0.9543 -0.1069 0.1444 +63388TIP3 H2 228 6.553 2.688 12.460 -0.9713 0.6601 -0.1315 +63389TIP3 OH2 229 11.000 5.308 14.850 -0.3157 -0.0107 -0.6003 +63389TIP3 H1 230 10.948 5.364 14.792 -0.3624 -0.9382 -1.4916 +63389TIP3 H2 231 10.942 5.289 14.924 -0.3167 1.0466 -0.3176 +63390TIP3 OH2 232 2.849 6.039 14.165 -0.0242 -0.7276 -0.0831 +63390TIP3 H1 233 2.880 6.042 14.075 -0.9766 1.0850 -0.3966 +63390TIP3 H2 234 2.851 6.130 14.195 1.0444 -1.3763 2.0294 +63391TIP3 OH2 235 6.276 3.291 8.712 -0.3322 -0.4438 0.5396 +63391TIP3 H1 236 6.187 3.281 8.679 -0.6993 1.4083 0.8484 +63391TIP3 H2 237 6.269 3.268 8.805 0.0017 -2.3445 0.1508 +63392TIP3 OH2 238 0.515 1.768 8.710 -0.2775 -0.1745 -0.2619 +63392TIP3 H1 239 0.606 1.800 8.711 -1.1006 2.3820 1.1928 +63392TIP3 H2 240 0.514 1.702 8.640 2.0893 1.6546 -2.2203 +63393TIP3 OH2 241 2.636 4.125 10.015 0.2601 0.5703 -0.1748 +63393TIP3 H1 242 2.595 4.191 10.071 0.9254 -0.7153 1.9614 +63393TIP3 H2 243 2.725 4.116 10.049 -0.1897 -2.3358 0.5714 +63394TIP3 OH2 244 2.283 2.413 12.503 -0.1268 -0.4410 0.6282 +63394TIP3 H1 245 2.348 2.419 12.433 -2.3079 -0.3121 -1.4867 +63394TIP3 H2 246 2.264 2.504 12.527 -1.5842 -0.3199 -0.8281 +63395TIP3 OH2 247 9.024 9.053 10.266 -0.3724 -0.1373 0.1262 +63395TIP3 H1 248 9.004 9.070 10.358 -0.7731 -0.0402 0.0209 +63395TIP3 H2 249 9.002 9.134 10.221 0.6092 0.1090 0.0555 +63396TIP3 OH2 250 7.186 0.100 13.845 -0.1571 -0.2869 -0.4310 +63396TIP3 H1 251 7.191 0.156 13.767 -1.0056 -0.3485 -0.5399 +63396TIP3 H2 252 7.252 0.137 13.904 -0.5107 0.6749 -0.6054 +63397TIP3 OH2 253 4.828 2.212 9.761 -0.2461 -0.1056 0.3496 +63397TIP3 H1 254 4.801 2.290 9.713 -0.5542 1.5316 2.9864 +63397TIP3 H2 255 4.753 2.189 9.815 -0.2278 -2.4208 -0.4671 +63398TIP3 OH2 256 2.954 7.120 13.867 0.5973 0.2511 -0.0619 +63398TIP3 H1 257 3.008 7.166 13.802 -0.0378 -0.2893 -1.0022 +63398TIP3 H2 258 2.867 7.160 13.857 0.6056 0.5089 0.8262 +63399TIP3 OH2 259 4.762 5.792 9.502 0.3925 -0.1181 -0.1755 +63399TIP3 H1 260 4.852 5.814 9.528 0.9838 -0.1893 -2.0205 +63399TIP3 H2 261 4.723 5.755 9.581 2.1194 -0.4511 0.5798 +63400TIP3 OH2 262 6.536 1.808 13.310 -0.2713 -0.0408 -0.4734 +63400TIP3 H1 263 6.607 1.803 13.247 0.2734 0.5646 0.0865 +63400TIP3 H2 264 6.513 1.901 13.314 2.4146 0.6576 3.1245 +63401TIP3 OH2 265 5.448 9.560 13.391 -0.1606 0.2294 0.2837 +63401TIP3 H1 266 5.422 9.470 13.409 -0.7639 0.4835 0.7165 +63401TIP3 H2 267 5.448 9.567 13.295 -3.4877 0.6870 0.2001 +63402TIP3 OH2 268 0.616 6.441 10.548 -0.3825 -0.1151 0.0449 +63402TIP3 H1 269 0.693 6.492 10.573 0.0798 -0.7771 -0.0158 +63402TIP3 H2 270 0.559 6.505 10.505 0.1828 0.3586 -0.0199 +63403TIP3 OH2 271 5.163 5.668 10.471 0.1954 0.2033 -0.0968 +63403TIP3 H1 272 5.216 5.726 10.417 0.7223 -0.7390 -0.6026 +63403TIP3 H2 273 5.152 5.588 10.419 -0.8511 -0.0184 0.4217 +63404TIP3 OH2 274 10.763 9.267 12.765 -0.1185 -0.1112 -0.5121 +63404TIP3 H1 275 10.857 9.284 12.758 -0.5984 2.4827 -1.6082 +63404TIP3 H2 276 10.755 9.172 12.753 2.3679 -0.4835 0.1609 +63405TIP3 OH2 277 0.638 1.998 13.411 0.0632 -0.2162 -0.3473 +63405TIP3 H1 278 0.599 1.976 13.326 0.5114 0.1701 -0.6542 +63405TIP3 H2 279 0.721 1.951 13.412 -0.2659 -0.8187 0.1964 +63406TIP3 OH2 280 0.217 6.109 14.588 -0.1019 -0.3524 0.4152 +63406TIP3 H1 281 0.280 6.177 14.614 0.4065 -0.6926 0.1062 +63406TIP3 H2 282 0.151 6.109 14.657 0.1924 0.0766 0.6995 +63407TIP3 OH2 283 3.226 6.945 9.945 0.6912 -0.0540 -0.0150 +63407TIP3 H1 284 3.133 6.966 9.935 0.4269 -0.9616 0.4065 +63407TIP3 H2 285 3.237 6.930 10.039 1.6531 1.7334 0.2144 +63408TIP3 OH2 286 3.541 8.715 10.721 -0.1812 0.1462 0.1721 +63408TIP3 H1 287 3.500 8.738 10.804 -2.2430 -0.4656 -0.5960 +63408TIP3 H2 288 3.623 8.763 10.720 0.7172 -1.0302 3.2462 +63409TIP3 OH2 289 4.724 10.844 14.315 0.5165 -0.2316 -0.1111 +63409TIP3 H1 290 4.689 10.776 14.373 0.7866 0.4409 0.8524 +63409TIP3 H2 291 4.686 10.925 14.346 0.6446 0.1465 -0.9032 +63410TIP3 OH2 292 2.526 8.892 10.009 0.3526 0.2635 -0.2455 +63410TIP3 H1 293 2.614 8.885 9.972 0.2665 -0.4204 -0.3311 +63410TIP3 H2 294 2.468 8.885 9.934 0.2248 0.6263 -0.1779 +63411TIP3 OH2 295 1.603 8.686 11.311 -0.5595 0.3251 0.0103 +63411TIP3 H1 296 1.662 8.761 11.306 -1.5407 1.2298 1.3869 +63411TIP3 H2 297 1.529 8.717 11.362 -0.8117 -1.7178 0.9822 +63412TIP3 OH2 298 4.387 1.053 13.381 -0.2295 0.0372 0.2614 +63412TIP3 H1 299 4.353 1.069 13.294 2.3544 -1.2773 -1.1104 +63412TIP3 H2 300 4.391 1.139 13.422 -1.5549 0.6585 -0.8636 +63413TIP3 OH2 301 8.992 6.204 8.577 -0.0835 -0.2142 -0.2724 +63413TIP3 H1 302 9.004 6.291 8.615 -0.6529 -0.0961 -0.3610 +63413TIP3 H2 303 9.076 6.185 8.536 -0.5863 1.2086 -2.1295 +63414TIP3 OH2 304 0.440 8.559 10.843 -0.4838 -0.0605 -0.2425 +63414TIP3 H1 305 0.476 8.557 10.931 -1.0195 1.4069 0.0351 +63414TIP3 H2 306 0.460 8.473 10.807 2.0046 0.1774 0.3822 +63415TIP3 OH2 307 5.132 9.420 8.169 -0.6009 0.3477 -0.2846 +63415TIP3 H1 308 5.208 9.378 8.208 -0.9112 0.6259 0.6663 +63415TIP3 H2 309 5.078 9.348 8.137 -0.5653 0.0803 0.2504 +63416TIP3 OH2 310 8.692 1.094 12.981 0.5223 0.0545 0.0256 +63416TIP3 H1 311 8.615 1.075 12.926 0.5167 -2.9585 0.9292 +63416TIP3 H2 312 8.760 1.035 12.948 1.0699 -0.5009 2.0468 +63417TIP3 OH2 313 10.800 8.656 9.941 0.7548 0.5073 0.0938 +63417TIP3 H1 314 10.813 8.573 9.895 -1.3897 0.1457 0.0561 +63417TIP3 H2 315 10.809 8.722 9.872 -0.0280 0.1343 -0.3731 +63418TIP3 OH2 316 10.267 0.643 14.729 -0.2819 0.0578 -0.0074 +63418TIP3 H1 317 10.300 0.592 14.803 1.8311 0.4084 -0.6212 +63418TIP3 H2 318 10.274 0.585 14.653 0.9687 0.7988 -0.4984 +63419TIP3 OH2 319 4.025 5.518 7.897 0.1288 -0.4446 0.3437 +63419TIP3 H1 320 3.976 5.523 7.979 -1.8636 0.1910 -0.8040 +63419TIP3 H2 321 4.022 5.425 7.873 -0.6200 -0.4004 0.2418 +63420TIP3 OH2 322 8.407 10.748 11.931 -0.0283 0.7700 0.5320 +63420TIP3 H1 323 8.433 10.658 11.908 0.7809 0.5994 1.9191 +63420TIP3 H2 324 8.490 10.793 11.947 -0.4373 1.7237 0.0368 +63421TIP3 OH2 325 0.362 6.932 9.131 -0.1018 -0.4540 0.2868 +63421TIP3 H1 326 0.453 6.957 9.116 1.2495 -2.2915 3.9466 +63421TIP3 H2 327 0.348 6.857 9.073 1.5655 -1.5277 1.1794 +63422TIP3 OH2 328 8.362 10.160 11.975 -0.0838 0.2586 -0.2915 +63422TIP3 H1 329 8.335 10.224 12.041 -1.9029 -1.0098 0.2678 +63422TIP3 H2 330 8.455 10.177 11.962 -0.2513 2.2252 0.6901 +63423TIP3 OH2 331 0.646 9.378 10.153 0.9157 0.1454 0.4753 +63423TIP3 H1 332 0.570 9.327 10.179 0.6816 -0.3415 -1.0754 +63423TIP3 H2 333 0.639 9.386 10.058 1.6209 1.9939 0.5288 +63424TIP3 OH2 334 2.880 8.108 13.141 0.3541 -0.0316 0.1889 +63424TIP3 H1 335 2.899 8.197 13.172 0.2414 0.4849 -1.1900 +63424TIP3 H2 336 2.834 8.120 13.058 -2.3090 -1.3208 1.3467 +63425TIP3 OH2 337 2.339 6.584 12.443 -0.2501 0.0368 -0.1425 +63425TIP3 H1 338 2.375 6.655 12.497 0.3658 -0.6472 0.3763 +63425TIP3 H2 339 2.415 6.530 12.421 -0.6137 -0.1066 -1.0741 +63426TIP3 OH2 340 0.221 6.998 8.722 -0.0900 0.1717 0.0083 +63426TIP3 H1 341 0.214 6.963 8.634 -0.0192 -1.3558 0.5833 +63426TIP3 H2 342 0.295 7.060 8.718 0.2187 -0.2417 -0.8758 +63427TIP3 OH2 343 4.687 4.772 9.552 0.0928 0.1552 -0.2297 +63427TIP3 H1 344 4.685 4.855 9.599 -2.4703 -0.3807 0.7636 +63427TIP3 H2 345 4.657 4.794 9.464 1.4125 0.5756 -0.5951 +63428TIP3 OH2 346 0.004 2.600 10.146 -0.0653 -0.4680 0.4099 +63428TIP3 H1 347 0.052 2.520 10.171 1.6884 0.1385 -0.8030 +63428TIP3 H2 348 0.055 2.637 10.074 -1.3775 1.2510 0.2962 +63429TIP3 OH2 349 2.795 9.869 11.951 0.2194 -0.4281 0.2756 +63429TIP3 H1 350 2.737 9.918 12.010 -1.3771 -1.5495 -0.2977 +63429TIP3 H2 351 2.782 9.909 11.865 0.5763 -0.4661 0.2002 +63430TIP3 OH2 352 10.314 0.411 10.183 0.2594 -0.4593 -0.4593 +63430TIP3 H1 353 10.225 0.379 10.171 0.2071 -0.0570 -1.2131 +63430TIP3 H2 354 10.335 0.391 10.275 -1.1945 0.9104 0.2082 +63431TIP3 OH2 355 0.002 7.249 11.367 -0.5013 0.0605 -0.3651 +63431TIP3 H1 356 0.082 7.215 11.326 -0.5960 -1.2304 0.4594 +63431TIP3 H2 357 0.000 7.342 11.343 0.2125 -0.3081 -2.0293 +63432TIP3 OH2 358 4.233 8.096 10.497 0.2193 0.1108 -0.2051 +63432TIP3 H1 359 4.240 8.057 10.584 -0.1792 0.3396 -0.0687 +63432TIP3 H2 360 4.319 8.133 10.480 0.4935 -0.5059 -0.1827 +63433TIP3 OH2 361 1.444 10.228 9.673 -0.2021 0.1745 -1.0037 +63433TIP3 H1 362 1.486 10.142 9.677 1.2162 0.8740 0.0413 +63433TIP3 H2 363 1.373 10.222 9.737 -0.6560 -0.4712 -1.5466 +63434TIP3 OH2 364 5.301 8.908 11.141 -0.2216 0.3891 -0.6310 +63434TIP3 H1 365 5.257 8.948 11.066 -1.3518 -0.4858 -0.4513 +63434TIP3 H2 366 5.304 8.815 11.120 -0.7216 0.1033 0.4924 +63435TIP3 OH2 367 5.595 0.256 13.795 0.0766 0.1910 0.4080 +63435TIP3 H1 368 5.667 0.320 13.795 -0.2467 0.5617 0.2339 +63435TIP3 H2 369 5.518 0.308 13.820 -0.3800 0.0928 -0.7595 +63436TIP3 OH2 370 1.253 8.349 12.030 -0.3202 -0.1574 0.1020 +63436TIP3 H1 371 1.270 8.370 12.122 0.5005 0.4156 -0.1672 +63436TIP3 H2 372 1.226 8.432 11.991 0.0597 -0.2372 -0.3344 +63437TIP3 OH2 373 1.955 4.916 10.656 0.0320 0.4833 0.2332 +63437TIP3 H1 374 1.878 4.965 10.628 -0.8780 1.1344 3.4201 +63437TIP3 H2 375 2.020 4.982 10.679 0.2312 0.0789 0.8756 +63438TIP3 OH2 376 4.762 9.249 11.836 0.2808 0.2884 -0.1400 +63438TIP3 H1 377 4.716 9.281 11.758 -0.9977 1.7114 1.1144 +63438TIP3 H2 378 4.750 9.154 11.834 0.3708 0.2920 -1.7225 +63439TIP3 OH2 379 2.952 7.604 10.284 0.1434 0.7277 0.1669 +63439TIP3 H1 380 2.993 7.629 10.201 -0.6584 -0.5172 -0.6303 +63439TIP3 H2 381 2.915 7.686 10.317 -1.0756 0.9453 -1.6050 +63440TIP3 OH2 382 1.434 4.353 8.672 0.2115 -0.0709 -0.0304 +63440TIP3 H1 383 1.491 4.295 8.722 -0.2089 -0.0611 0.4717 +63440TIP3 H2 384 1.430 4.314 8.584 1.1171 0.0239 -0.1179 +63441TIP3 OH2 385 10.572 5.758 9.118 0.1918 -0.1850 -0.2693 +63441TIP3 H1 386 10.579 5.835 9.061 -0.8481 0.1191 -0.0037 +63441TIP3 H2 387 10.558 5.793 9.205 3.0428 -0.6142 0.4670 +63442TIP3 OH2 388 0.492 11.297 13.154 -0.1836 -0.5509 -0.0133 +63442TIP3 H1 389 0.523 11.372 13.205 2.7745 -1.2989 -0.4841 +63442TIP3 H2 390 0.500 11.223 13.214 -1.0670 -0.8110 -0.2036 +63443TIP3 OH2 391 9.864 3.714 10.152 0.2337 -0.1865 -0.1461 +63443TIP3 H1 392 9.915 3.658 10.211 -0.6042 -0.6786 0.1202 +63443TIP3 H2 393 9.896 3.692 10.064 0.3146 -0.6629 0.0005 +63444TIP3 OH2 394 3.870 10.726 9.687 -0.3268 0.4404 -0.1578 +63444TIP3 H1 395 3.794 10.780 9.710 0.7554 2.2562 -0.6904 +63444TIP3 H2 396 3.923 10.782 9.630 1.3675 -0.8262 0.1085 +63445TIP3 OH2 397 0.606 4.735 7.419 -0.6756 0.8692 0.9472 +63445TIP3 H1 398 0.695 4.747 7.385 -0.1494 -0.1432 1.9014 +63445TIP3 H2 399 0.569 4.822 7.419 -0.3758 1.0644 -1.2840 +63446TIP3 OH2 400 7.309 5.296 14.294 0.1601 -0.1606 -0.1840 +63446TIP3 H1 401 7.310 5.260 14.206 1.9168 2.3016 -1.3006 +63446TIP3 H2 402 7.261 5.378 14.286 2.2952 1.2312 0.5610 +63447TIP3 OH2 403 9.045 8.529 12.925 0.3191 0.1233 0.5855 +63447TIP3 H1 404 9.127 8.495 12.889 0.0556 -0.5240 0.5705 +63447TIP3 H2 405 9.067 8.556 13.014 0.8466 1.2067 0.1387 +63448TIP3 OH2 406 10.486 5.321 9.937 -0.0074 0.1173 -0.2668 +63448TIP3 H1 407 10.485 5.359 9.849 1.3824 0.1848 -0.2648 +63448TIP3 H2 408 10.510 5.230 9.924 -2.3191 -0.5719 -0.1684 +63449TIP3 OH2 409 4.392 6.857 14.838 -0.3384 0.5370 -0.2756 +63449TIP3 H1 410 4.407 6.871 14.931 3.7901 0.9581 -0.7977 +63449TIP3 H2 411 4.366 6.942 14.804 1.2816 1.2334 0.1154 +63450TIP3 OH2 412 11.041 9.258 9.650 -0.0544 0.0782 -0.4521 +63450TIP3 H1 413 10.953 9.228 9.675 0.0591 -0.7960 -1.0738 +63450TIP3 H2 414 11.093 9.243 9.729 -0.3856 0.2825 -0.1889 +63451TIP3 OH2 415 0.930 3.506 13.534 -0.0305 -0.5805 -0.1872 +63451TIP3 H1 416 0.933 3.481 13.441 -3.9319 -1.4540 -0.2819 +63451TIP3 H2 417 0.890 3.431 13.578 2.4158 -0.5017 2.4429 +63452TIP3 OH2 418 6.729 6.271 12.966 -0.4500 0.0708 -0.1264 +63452TIP3 H1 419 6.820 6.264 12.993 0.0547 -1.4651 -1.9606 +63452TIP3 H2 420 6.724 6.352 12.915 0.5021 -0.9170 -1.8982 +63453TIP3 OH2 421 0.944 8.639 11.840 0.5722 0.4181 0.1096 +63453TIP3 H1 422 0.928 8.693 11.763 0.6909 -0.8732 -0.8381 +63453TIP3 H2 423 0.873 8.663 11.900 0.2687 1.1724 -0.5274 +63454TIP3 OH2 424 10.161 1.362 10.439 -0.0646 -0.0724 -0.0189 +63454TIP3 H1 425 10.133 1.290 10.495 -2.6372 0.9281 0.1317 +63454TIP3 H2 426 10.217 1.321 10.373 0.3445 -1.8032 1.3276 +63455TIP3 OH2 427 9.979 2.025 8.664 -0.5045 -0.0641 0.2669 +63455TIP3 H1 428 9.903 2.046 8.718 -0.1492 -1.8839 1.5370 +63455TIP3 H2 429 9.982 1.930 8.662 1.5524 -0.0368 -0.0067 +63456TIP3 OH2 430 8.610 11.020 9.637 0.2806 0.4409 0.6700 +63456TIP3 H1 431 8.597 11.019 9.542 1.4236 -1.0959 0.4718 +63456TIP3 H2 432 8.558 11.093 9.668 1.6447 2.4577 -1.4089 +63457TIP3 OH2 433 1.422 7.291 9.740 0.2111 0.3527 -0.2024 +63457TIP3 H1 434 1.371 7.278 9.820 0.1073 0.1244 -0.3059 +63457TIP3 H2 435 1.501 7.337 9.769 -0.7819 2.1972 -0.2651 +63458TIP3 OH2 436 1.279 1.166 11.855 0.0277 -0.1856 -0.1327 +63458TIP3 H1 437 1.239 1.253 11.857 0.0598 -0.1799 1.5839 +63458TIP3 H2 438 1.287 1.141 11.947 -2.0535 -2.9675 -0.5823 +63459TIP3 OH2 439 1.139 5.454 10.819 -0.4553 0.6113 -0.5980 +63459TIP3 H1 440 1.135 5.544 10.849 0.1234 0.3825 0.1922 +63459TIP3 H2 441 1.121 5.459 10.725 -1.4907 1.4158 -0.3625 +63460TIP3 OH2 442 8.529 4.316 8.690 0.0986 -0.4233 0.0530 +63460TIP3 H1 443 8.482 4.294 8.610 -0.8565 0.6699 0.3014 +63460TIP3 H2 444 8.473 4.284 8.761 0.7858 -1.0948 0.3112 +63461TIP3 OH2 445 8.940 1.512 8.832 0.3056 -0.0555 -0.2622 +63461TIP3 H1 446 9.023 1.547 8.862 -0.4865 1.4166 0.3362 +63461TIP3 H2 447 8.878 1.536 8.901 -0.7344 -0.5762 -0.9862 +63462TIP3 OH2 448 7.224 2.206 12.947 -0.4888 -0.3600 0.4689 +63462TIP3 H1 449 7.298 2.262 12.923 -0.7875 0.1347 0.6912 +63462TIP3 H2 450 7.245 2.121 12.909 -0.5739 0.1929 -0.8711 +63463TIP3 OH2 451 10.674 5.399 15.285 -0.3527 -0.3079 -0.1260 +63463TIP3 H1 452 10.581 5.379 15.276 -0.8821 0.5899 2.4130 +63463TIP3 H2 453 10.680 5.494 15.270 0.1413 -0.3290 -0.0992 +63464TIP3 OH2 454 3.100 0.111 14.480 0.5810 0.6588 -0.7990 +63464TIP3 H1 455 3.060 0.084 14.398 0.1956 -0.8795 -0.1432 +63464TIP3 H2 456 3.040 0.080 14.548 0.4781 2.6151 0.0680 +63465TIP3 OH2 457 9.594 3.762 12.381 -0.5324 -0.1090 0.1582 +63465TIP3 H1 458 9.652 3.687 12.368 -1.1225 -0.2095 -2.6375 +63465TIP3 H2 459 9.647 3.826 12.428 1.0753 -1.0700 -0.2635 +63466TIP3 OH2 460 0.126 7.440 10.875 -0.1808 0.0442 -0.1353 +63466TIP3 H1 461 0.058 7.460 10.940 -0.2499 -0.9725 0.1084 +63466TIP3 H2 462 0.077 7.412 10.798 -0.0796 -3.1681 0.8183 +63467TIP3 OH2 463 1.662 0.213 8.413 0.1740 0.0707 0.0458 +63467TIP3 H1 464 1.649 0.229 8.506 0.4792 -0.9182 0.2787 +63467TIP3 H2 465 1.663 0.117 8.406 0.0602 0.1367 -0.9865 +63468TIP3 OH2 466 6.006 2.863 8.353 0.5305 0.1196 0.3757 +63468TIP3 H1 467 6.094 2.825 8.356 0.0328 -1.0679 0.4125 +63468TIP3 H2 468 6.014 2.937 8.293 1.9422 1.0978 1.6682 +63469TIP3 OH2 469 3.346 6.604 10.863 -0.2541 0.1679 -0.0438 +63469TIP3 H1 470 3.369 6.688 10.824 0.7340 -0.5797 -1.1503 +63469TIP3 H2 471 3.408 6.542 10.824 0.7901 -0.6547 2.7278 +63470TIP3 OH2 472 10.383 4.434 13.924 0.3179 0.4931 0.1103 +63470TIP3 H1 473 10.366 4.339 13.930 1.4905 0.2718 0.2005 +63470TIP3 H2 474 10.377 4.453 13.830 0.8299 0.1759 0.0101 +63471TIP3 OH2 475 3.503 1.312 8.674 -0.5846 -0.3839 -0.6850 +63471TIP3 H1 476 3.477 1.233 8.723 1.7254 -0.6001 0.3025 +63471TIP3 H2 477 3.537 1.371 8.741 1.0237 0.0168 -1.7950 +63472TIP3 OH2 478 7.284 6.913 15.748 0.4231 0.0559 0.1747 +63472TIP3 H1 479 7.263 6.932 15.840 -0.4065 0.1283 -0.0216 +63472TIP3 H2 480 7.212 6.953 15.699 1.5427 1.1534 -0.5968 +63473TIP3 OH2 481 10.535 6.746 10.973 0.2853 0.1518 -0.1861 +63473TIP3 H1 482 10.618 6.792 10.988 0.7631 0.4108 -2.9674 +63473TIP3 H2 483 10.560 6.654 10.964 0.0474 0.0258 0.4254 +63474TIP3 OH2 484 1.591 1.426 13.984 -0.1742 0.4551 0.3772 +63474TIP3 H1 485 1.621 1.380 14.062 0.3932 1.9107 1.0717 +63474TIP3 H2 486 1.518 1.479 14.015 -0.5713 0.3095 -0.3060 +63475TIP3 OH2 487 10.850 10.881 8.693 0.8277 0.0043 0.0073 +63475TIP3 H1 488 10.916 10.873 8.624 0.0788 1.1818 -0.8878 +63475TIP3 H2 489 10.815 10.969 8.682 0.7845 0.3009 2.0081 +63476TIP3 OH2 490 9.471 5.796 13.270 0.3720 -0.1046 -0.2281 +63476TIP3 H1 491 9.521 5.825 13.194 0.0739 -0.7908 -0.7004 +63476TIP3 H2 492 9.537 5.783 13.339 0.6039 0.8221 -0.2625 +63477TIP3 OH2 493 7.724 1.737 8.851 0.0442 -0.5227 -0.1909 +63477TIP3 H1 494 7.764 1.820 8.877 1.0292 -0.2316 -2.4477 +63477TIP3 H2 495 7.630 1.752 8.860 0.2445 -0.2509 2.3840 +63478TIP3 OH2 496 3.345 3.418 14.487 0.2560 -0.5539 -0.1735 +63478TIP3 H1 497 3.421 3.413 14.544 0.0943 0.3332 0.1300 +63478TIP3 H2 498 3.290 3.345 14.514 1.0037 -1.2167 -0.4106 +63479TIP3 OH2 499 1.341 8.336 11.489 0.1532 -0.2559 -0.5674 +63479TIP3 H1 500 1.364 8.404 11.552 1.0361 -0.6039 -0.5058 +63479TIP3 H2 501 1.299 8.268 11.542 0.1992 -0.2088 -0.4712 +63480TIP3 OH2 502 3.998 4.704 13.871 0.1927 0.5293 0.3990 +63480TIP3 H1 503 4.075 4.710 13.814 -0.7988 0.9594 -0.9293 +63480TIP3 H2 504 3.926 4.679 13.812 -1.2017 2.5725 1.1323 +63481TIP3 OH2 505 8.675 3.504 12.405 -0.0237 -0.1207 -0.6946 +63481TIP3 H1 506 8.676 3.566 12.477 0.0026 0.3237 -1.0722 +63481TIP3 H2 507 8.768 3.490 12.385 0.0066 -1.0912 0.0707 +63482TIP3 OH2 508 1.951 2.775 11.420 0.1388 -0.2979 0.2068 +63482TIP3 H1 509 2.034 2.782 11.375 -0.5705 -0.3095 -1.1415 +63482TIP3 H2 510 1.896 2.842 11.380 -0.6018 -0.5066 0.8465 +63483TIP3 OH2 511 0.054 3.680 10.159 -0.0209 -0.4371 -0.0814 +63483TIP3 H1 512 0.091 3.594 10.179 1.3937 -0.5053 -2.5742 +63483TIP3 H2 513 0.106 3.742 10.211 0.3595 -0.9211 0.1170 +63484TIP3 OH2 514 5.136 8.040 7.750 0.2306 0.1899 -0.4271 +63484TIP3 H1 515 5.080 7.976 7.705 0.5373 -0.6215 0.3018 +63484TIP3 H2 516 5.225 8.017 7.723 0.5000 -0.8504 1.1754 +63485TIP3 OH2 517 1.820 3.961 10.786 0.5487 0.2002 -0.5644 +63485TIP3 H1 518 1.758 4.001 10.847 1.9910 0.7163 0.6217 +63485TIP3 H2 519 1.765 3.920 10.720 -1.0834 0.0881 0.7843 +63486TIP3 OH2 520 2.280 6.324 15.447 0.4521 0.1655 -0.0289 +63486TIP3 H1 521 2.312 6.415 15.445 0.8624 0.0084 -1.1295 +63486TIP3 H2 522 2.245 6.310 15.360 0.0779 -0.6374 0.2487 +63487TIP3 OH2 523 1.857 6.011 14.257 0.1118 0.0290 -0.2738 +63487TIP3 H1 524 1.899 6.097 14.248 -0.2011 0.0223 -2.1333 +63487TIP3 H2 525 1.783 6.026 14.315 0.5335 0.8349 0.0684 +63488TIP3 OH2 526 0.695 0.456 8.421 0.3826 0.2273 -0.4190 +63488TIP3 H1 527 0.755 0.381 8.426 -1.4286 -1.2269 1.6503 +63488TIP3 H2 528 0.661 0.453 8.332 1.4290 -0.5147 -0.8163 +63489TIP3 OH2 529 11.344 7.591 14.286 -0.2281 -0.2110 0.2153 +63489TIP3 H1 530 11.375 7.527 14.351 1.5090 -1.1744 -1.4502 +63489TIP3 H2 531 11.424 7.634 14.255 -0.8841 -0.3361 -1.8072 +63490TIP3 OH2 532 0.791 7.275 15.255 -0.9614 -0.7965 -0.0755 +63490TIP3 H1 533 0.871 7.281 15.204 -0.0372 -2.0001 1.1625 +63490TIP3 H2 534 0.761 7.366 15.264 2.0315 0.1279 2.1003 +63491TIP3 OH2 535 8.018 3.770 12.939 0.3362 0.3809 -0.1699 +63491TIP3 H1 536 7.975 3.847 12.975 1.1472 -0.2058 2.2837 +63491TIP3 H2 537 8.013 3.705 13.009 0.5458 -1.4829 -1.7935 +63492TIP3 OH2 538 10.673 2.225 12.218 -0.4140 0.5892 0.0961 +63492TIP3 H1 539 10.769 2.226 12.217 -0.4057 0.9712 0.7167 +63492TIP3 H2 540 10.649 2.281 12.291 -1.0751 -1.1153 1.2543 +63493TIP3 OH2 541 1.588 5.825 14.612 -0.6607 -0.0012 -0.2103 +63493TIP3 H1 542 1.623 5.739 14.634 0.3556 0.6251 0.7370 +63493TIP3 H2 543 1.601 5.876 14.692 -1.3678 0.9972 -0.7205 +63494TIP3 OH2 544 10.701 10.745 11.974 0.0028 0.5372 0.2787 +63494TIP3 H1 545 10.702 10.684 12.048 -1.2642 -1.8816 -1.5446 +63494TIP3 H2 546 10.793 10.757 11.952 0.3032 -1.8107 -0.0566 +63495TIP3 OH2 547 5.899 6.787 9.945 0.0111 -0.0946 0.8480 +63495TIP3 H1 548 5.890 6.791 10.040 -0.9233 2.6142 0.7263 +63495TIP3 H2 549 5.811 6.802 9.911 0.3947 -0.5912 -0.4597 +63496TIP3 OH2 550 1.603 8.888 14.381 -0.4389 0.0548 -0.2213 +63496TIP3 H1 551 1.687 8.888 14.335 0.5425 -0.1994 1.4646 +63496TIP3 H2 552 1.623 8.847 14.466 -1.1237 3.9884 2.1260 +63497TIP3 OH2 553 9.842 10.218 13.962 -0.7514 -0.2482 -0.1984 +63497TIP3 H1 554 9.885 10.298 13.991 -0.2659 -0.8601 0.8451 +63497TIP3 H2 555 9.749 10.238 13.967 -0.6774 -0.1892 1.4549 +63498TIP3 OH2 556 7.380 6.416 9.976 0.5536 -0.4726 -0.1023 +63498TIP3 H1 557 7.391 6.437 9.883 -0.3963 0.4234 -0.0248 +63498TIP3 H2 558 7.392 6.321 9.980 -0.7137 -0.7139 -1.3578 +63499TIP3 OH2 559 8.404 6.568 10.762 -0.6013 0.3086 0.0828 +63499TIP3 H1 560 8.428 6.511 10.835 0.9130 0.2287 -0.4392 +63499TIP3 H2 561 8.323 6.611 10.790 -0.9781 -1.0007 1.0804 +63500TIP3 OH2 562 11.395 8.136 10.346 -0.1171 -0.3752 -0.0526 +63500TIP3 H1 563 11.324 8.196 10.370 0.0415 -0.6908 1.2430 +63500TIP3 H2 564 11.437 8.113 10.429 2.3126 0.7838 -0.8610 +63501TIP3 OH2 565 1.796 5.538 8.877 -0.2453 -0.0001 -0.2802 +63501TIP3 H1 566 1.766 5.456 8.914 -0.6008 0.4881 0.5421 +63501TIP3 H2 567 1.875 5.515 8.828 0.4803 -0.6039 1.1255 +63502TIP3 OH2 568 3.426 7.048 14.311 0.2791 -0.2820 0.8307 +63502TIP3 H1 569 3.347 7.017 14.266 -0.4259 -0.5885 2.2497 +63502TIP3 H2 570 3.469 6.969 14.342 -0.5850 0.0017 2.8885 +63503TIP3 OH2 571 7.076 4.503 13.464 -0.0282 -0.0751 0.1152 +63503TIP3 H1 572 7.114 4.471 13.546 0.0258 -2.8169 -0.8679 +63503TIP3 H2 573 6.983 4.516 13.484 -0.4344 -2.6522 0.2070 +63504TIP3 OH2 574 1.358 3.103 10.543 0.1222 -0.1362 -0.4786 +63504TIP3 H1 575 1.395 3.167 10.604 -0.6242 -0.0076 -0.1547 +63504TIP3 H2 576 1.343 3.152 10.463 1.2174 -0.3326 -0.8315 +63505TIP3 OH2 577 1.756 6.480 9.760 -0.4984 0.5153 -0.1399 +63505TIP3 H1 578 1.689 6.413 9.744 0.7187 -0.8544 0.3383 +63505TIP3 H2 579 1.726 6.556 9.710 -2.4665 -0.0048 0.1507 +63506TIP3 OH2 580 6.856 7.663 14.270 0.0324 -0.3709 0.7648 +63506TIP3 H1 581 6.930 7.691 14.216 0.3924 -2.1599 0.2551 +63506TIP3 H2 582 6.805 7.743 14.284 0.4719 0.3511 -1.3566 +63507TIP3 OH2 583 6.619 2.908 9.933 -0.4384 -0.1277 -0.1904 +63507TIP3 H1 584 6.608 2.861 10.015 -0.6066 -0.6064 -0.4793 +63507TIP3 H2 585 6.711 2.896 9.909 -0.1877 0.6826 0.3213 +63508TIP3 OH2 586 9.931 4.850 11.791 0.1325 0.2101 0.2637 +63508TIP3 H1 587 9.890 4.764 11.799 -2.0396 1.1697 0.4349 +63508TIP3 H2 588 9.969 4.851 11.704 -0.0922 -0.8229 0.1476 +63509TIP3 OH2 589 5.482 1.606 8.554 0.4364 0.2409 -0.7147 +63509TIP3 H1 590 5.463 1.520 8.515 1.1099 0.0444 -0.6243 +63509TIP3 H2 591 5.540 1.649 8.490 1.3364 0.0180 -0.0753 +63510TIP3 OH2 592 10.143 11.518 9.360 -0.2486 -0.3741 0.5894 +63510TIP3 H1 593 10.233 11.537 9.333 -0.5091 0.5958 0.3396 +63510TIP3 H2 594 10.123 11.585 9.425 -1.4874 0.8003 -0.9111 +63511TIP3 OH2 595 10.706 10.886 8.926 0.1233 0.3152 0.0626 +63511TIP3 H1 596 10.639 10.818 8.930 0.3345 0.1443 1.4193 +63511TIP3 H2 597 10.761 10.861 8.852 0.2623 -1.0708 0.6021 +63512TIP3 OH2 598 5.192 2.582 14.671 -0.5361 -0.0731 0.3854 +63512TIP3 H1 599 5.246 2.630 14.609 -0.5711 0.1288 0.5080 +63512TIP3 H2 600 5.145 2.651 14.719 -1.4283 -0.2674 -0.1956 +63513TIP3 OH2 601 10.106 4.567 8.721 0.1003 0.4373 0.8727 +63513TIP3 H1 602 10.016 4.536 8.734 0.0366 -0.1410 -0.7830 +63513TIP3 H2 603 10.156 4.488 8.702 0.5723 0.9761 -0.1698 +63514TIP3 OH2 604 4.395 3.838 8.810 0.3408 -0.1668 -0.1770 +63514TIP3 H1 605 4.425 3.902 8.876 -0.9481 0.9812 -0.6572 +63514TIP3 H2 606 4.388 3.889 8.730 -0.6636 -0.9277 -0.5898 +63515TIP3 OH2 607 8.067 6.266 12.165 0.4105 0.3661 -0.0596 +63515TIP3 H1 608 7.986 6.308 12.136 0.0130 -0.0100 0.5025 +63515TIP3 H2 609 8.046 6.228 12.250 0.5168 -1.6606 -0.8778 +63516TIP3 OH2 610 11.367 4.006 8.063 -0.2691 -0.0065 0.0717 +63516TIP3 H1 611 11.325 3.927 8.099 -0.1080 -0.3076 -0.3949 +63516TIP3 H2 612 11.457 3.979 8.044 0.0413 0.5366 0.7276 +63517TIP3 OH2 613 11.210 7.268 13.908 -0.2037 -0.2900 0.2553 +63517TIP3 H1 614 11.190 7.326 13.981 -0.9591 2.0831 -1.7057 +63517TIP3 H2 615 11.133 7.273 13.852 0.6968 -1.3078 -1.1484 +63518TIP3 OH2 616 2.609 6.770 9.548 0.2956 -0.2822 -0.1313 +63518TIP3 H1 617 2.553 6.722 9.487 1.0896 -1.2816 -0.1023 +63518TIP3 H2 618 2.665 6.703 9.587 0.6801 0.5255 0.7419 +63519TIP3 OH2 619 6.878 6.532 15.155 -0.0668 -0.9962 -0.1940 +63519TIP3 H1 620 6.805 6.515 15.095 0.4291 1.2234 -1.5516 +63519TIP3 H2 621 6.837 6.542 15.241 -1.0654 -1.9599 -0.5299 +63520TIP3 OH2 622 5.647 4.907 13.123 0.7621 0.5044 0.0272 +63520TIP3 H1 623 5.593 4.922 13.045 -1.1972 -0.2479 1.1535 +63520TIP3 H2 624 5.684 4.993 13.143 -0.3016 1.1426 -0.6358 +63521TIP3 OH2 625 6.977 11.555 12.923 -0.5692 -0.7138 -0.0644 +63521TIP3 H1 626 6.935 11.484 12.971 1.4036 -0.7781 1.6917 +63521TIP3 H2 627 6.970 11.631 12.981 0.9534 -0.5295 -0.0893 +63522TIP3 OH2 628 10.320 7.765 11.700 0.4086 -1.0892 -0.2352 +63522TIP3 H1 629 10.265 7.689 11.680 -1.1450 -0.0167 -0.3201 +63522TIP3 H2 630 10.402 7.729 11.733 -0.5794 -2.7794 0.4953 +63523TIP3 OH2 631 0.116 9.252 15.181 0.0891 -0.1277 0.0309 +63523TIP3 H1 632 0.189 9.278 15.238 0.0892 0.1924 -0.1134 +63523TIP3 H2 633 0.078 9.176 15.224 0.5257 -0.3111 0.0950 +63524TIP3 OH2 634 2.555 9.866 13.602 -0.3102 -0.6881 -0.0447 +63524TIP3 H1 635 2.633 9.830 13.643 0.6895 1.6034 0.2294 +63524TIP3 H2 636 2.543 9.951 13.645 -4.2482 -1.7952 1.4667 +63525TIP3 OH2 637 0.874 4.151 9.194 1.0108 0.1375 0.2560 +63525TIP3 H1 638 0.828 4.117 9.117 -0.3730 0.8888 0.7037 +63525TIP3 H2 639 0.956 4.186 9.160 -0.9341 3.5181 -1.5276 +63526TIP3 OH2 640 10.336 2.566 12.406 -0.2920 -0.0425 -0.0628 +63526TIP3 H1 641 10.327 2.619 12.485 0.0350 -0.8180 0.5118 +63526TIP3 H2 642 10.253 2.576 12.360 -0.1963 1.0411 -0.0253 +63527TIP3 OH2 643 9.036 0.413 10.534 -0.1748 0.5464 -0.2965 +63527TIP3 H1 644 9.046 0.384 10.625 0.3430 0.2815 -0.4304 +63527TIP3 H2 645 9.051 0.507 10.537 0.0747 0.5050 -0.1359 +63528TIP3 OH2 646 1.174 7.380 12.541 0.3915 0.2862 0.4945 +63528TIP3 H1 647 1.236 7.437 12.497 0.4547 -1.2583 -1.5818 +63528TIP3 H2 648 1.216 7.358 12.625 1.5804 1.0764 0.1191 +63529TIP3 OH2 649 8.826 11.455 12.599 -0.2556 1.5586 -0.6963 +63529TIP3 H1 650 8.855 11.405 12.523 1.2394 -0.1994 0.9306 +63529TIP3 H2 651 8.751 11.406 12.634 -0.0287 1.5472 -0.2119 +63530TIP3 OH2 652 6.203 6.112 16.251 0.3410 -0.1901 -0.0360 +63530TIP3 H1 653 6.287 6.108 16.206 -0.1552 1.2011 -1.1600 +63530TIP3 H2 654 6.193 6.204 16.276 0.8185 -0.9331 3.4865 +63531TIP3 OH2 655 1.358 2.467 12.606 -0.1561 0.5765 0.5156 +63531TIP3 H1 656 1.405 2.385 12.620 0.3991 0.7432 -0.3083 +63531TIP3 H2 657 1.286 2.465 12.669 0.4207 -0.0995 1.1615 +63532TIP3 OH2 658 8.415 8.274 13.553 0.0973 -0.2317 -0.3916 +63532TIP3 H1 659 8.405 8.237 13.641 -1.3119 -1.1908 -0.9149 +63532TIP3 H2 660 8.503 8.249 13.526 0.5190 0.0074 0.7101 +63533TIP3 OH2 661 4.889 3.132 14.917 0.0453 0.0772 0.3171 +63533TIP3 H1 662 4.938 3.112 14.838 1.2553 -1.4864 1.4099 +63533TIP3 H2 663 4.933 3.083 14.986 -0.5675 1.9071 2.1075 +63534TIP3 OH2 664 1.999 2.311 12.221 -0.6765 0.2179 0.2848 +63534TIP3 H1 665 2.044 2.393 12.240 1.1697 -1.0578 1.7748 +63534TIP3 H2 666 1.952 2.289 12.301 -0.6011 -0.5072 0.1456 +63535TIP3 OH2 667 4.239 7.075 14.714 0.7529 -0.2474 0.9098 +63535TIP3 H1 668 4.298 7.110 14.648 0.0071 1.4240 1.0857 +63535TIP3 H2 669 4.162 7.045 14.665 0.1282 1.1456 0.9964 +63536TIP3 OH2 670 1.328 10.793 11.152 0.9664 -0.5999 -0.4423 +63536TIP3 H1 671 1.335 10.764 11.243 0.5656 0.5960 -0.0133 +63536TIP3 H2 672 1.238 10.825 11.144 1.1252 -0.3129 -1.1451 +63537TIP3 OH2 673 7.442 3.605 10.588 0.0978 -0.5615 -0.0282 +63537TIP3 H1 674 7.535 3.614 10.608 -0.2350 0.3293 1.1943 +63537TIP3 H2 675 7.404 3.565 10.667 -0.2648 -2.8093 -1.2488 +63538TIP3 OH2 676 10.437 1.727 9.135 0.3187 0.1600 -0.2729 +63538TIP3 H1 677 10.441 1.676 9.053 0.1112 -0.7990 0.2938 +63538TIP3 H2 678 10.473 1.812 9.112 -0.4955 0.1822 -1.5701 +63539TIP3 OH2 679 8.306 2.353 10.312 0.3663 0.2348 0.5233 +63539TIP3 H1 680 8.331 2.261 10.322 -1.5419 -0.3386 0.4943 +63539TIP3 H2 681 8.227 2.362 10.365 0.0932 1.6807 -0.0766 +63540TIP3 OH2 682 4.603 3.281 9.277 -0.1700 -0.0646 -0.0571 +63540TIP3 H1 683 4.527 3.339 9.269 -0.0602 0.0288 -0.4517 +63540TIP3 H2 684 4.594 3.241 9.363 -0.8577 -0.3166 -0.2368 +63541TIP3 OH2 685 11.560 6.139 9.547 -0.0824 -0.4016 0.0354 +63541TIP3 H1 686 11.480 6.085 9.545 -0.1825 -0.2458 -0.3017 +63541TIP3 H2 687 11.631 6.076 9.555 -0.1792 -0.6112 -0.6502 +63542TIP3 OH2 688 9.296 0.321 15.304 0.3595 0.2324 -0.7389 +63542TIP3 H1 689 9.244 0.390 15.262 -0.4369 -0.0256 -0.1886 +63542TIP3 H2 690 9.368 0.305 15.242 -0.4342 0.3021 -1.7052 +63543TIP3 OH2 691 6.004 3.522 12.017 -0.3413 0.1391 0.1963 +63543TIP3 H1 692 6.053 3.506 12.098 -0.5808 2.4678 0.8667 +63543TIP3 H2 693 6.056 3.585 11.968 -2.0968 1.9247 0.4839 +63544TIP3 OH2 694 0.503 10.255 15.094 -0.6539 0.0893 0.6955 +63544TIP3 H1 695 0.590 10.257 15.134 -1.3597 -0.0782 2.3228 +63544TIP3 H2 696 0.482 10.347 15.077 0.1497 0.0749 -0.4478 +63545TIP3 OH2 697 5.834 6.070 12.231 0.3706 -0.1803 -0.6141 +63545TIP3 H1 698 5.764 6.038 12.288 -1.0372 1.2570 -1.4214 +63545TIP3 H2 699 5.837 6.007 12.159 1.1373 -1.1971 0.2847 +63546TIP3 OH2 700 2.636 5.210 13.333 0.0335 -1.0833 -0.2296 +63546TIP3 H1 701 2.583 5.282 13.298 2.2909 0.1450 -1.3914 +63546TIP3 H2 702 2.635 5.144 13.264 -1.2567 -1.8080 0.4410 +63547TIP3 OH2 703 0.792 5.628 9.698 0.2667 0.5098 0.4112 +63547TIP3 H1 704 0.732 5.584 9.637 1.2281 -0.1843 -0.0687 +63547TIP3 H2 705 0.785 5.721 9.677 -0.0508 0.3536 -0.1792 +63548TIP3 OH2 706 4.175 4.960 13.119 -0.3020 0.0022 0.3909 +63548TIP3 H1 707 4.246 4.906 13.083 0.5182 -0.1034 2.0740 +63548TIP3 H2 708 4.199 5.049 13.096 0.3338 -0.0415 0.8641 +63549TIP3 OH2 709 10.100 4.062 13.321 -0.2430 0.4862 0.2557 +63549TIP3 H1 710 10.064 4.036 13.237 0.6709 0.1031 -0.0345 +63549TIP3 H2 711 10.078 3.990 13.380 2.6380 -1.3025 -0.6393 +63550TIP3 OH2 712 8.867 8.241 14.862 0.1563 -1.0170 -0.6441 +63550TIP3 H1 713 8.913 8.325 14.865 0.3526 -1.1110 -0.9057 +63550TIP3 H2 714 8.797 8.249 14.927 -1.0394 0.0647 -1.9983 +63551TIP3 OH2 715 1.478 0.878 11.079 0.5745 0.1772 -0.9882 +63551TIP3 H1 716 1.542 0.920 11.021 -0.4695 -0.6875 -2.8563 +63551TIP3 H2 717 1.394 0.915 11.053 -0.0515 -1.0903 -0.8463 +63552TIP3 OH2 718 3.825 5.589 9.121 0.0257 0.0195 0.1067 +63552TIP3 H1 719 3.906 5.539 9.120 0.4053 0.6160 -0.8190 +63552TIP3 H2 720 3.852 5.679 9.137 -0.0932 0.7050 -2.8852 +63553TIP3 OH2 721 3.851 9.973 10.353 0.1426 0.6921 -0.2633 +63553TIP3 H1 722 3.793 9.915 10.303 -0.1756 -1.2594 2.1750 +63553TIP3 H2 723 3.939 9.938 10.340 -0.2287 -1.7940 2.7333 +63554TIP3 OH2 724 7.679 2.665 9.928 -0.7043 -0.6746 0.5771 +63554TIP3 H1 725 7.596 2.678 9.974 -0.8476 1.6714 -0.2410 +63554TIP3 H2 726 7.673 2.720 9.850 0.8272 -2.0447 -0.5871 +63555TIP3 OH2 727 9.926 5.367 9.055 -0.1676 -0.3829 0.0636 +63555TIP3 H1 728 9.958 5.393 8.968 -0.6572 0.4835 0.1319 +63555TIP3 H2 729 9.939 5.272 9.058 1.9479 -0.1476 -0.0996 +63556TIP3 OH2 730 1.324 0.772 14.309 -0.6964 -0.7395 0.2363 +63556TIP3 H1 731 1.339 0.710 14.381 0.0694 0.5165 1.2047 +63556TIP3 H2 732 1.392 0.751 14.245 -0.3095 -0.7643 0.6508 +63557TIP3 OH2 733 10.663 5.512 9.009 0.4539 -0.1107 -0.3533 +63557TIP3 H1 734 10.632 5.592 9.051 2.0799 0.8180 -0.8226 +63557TIP3 H2 735 10.735 5.541 8.953 -1.4307 -1.2889 -3.6738 +63558TIP3 OH2 736 9.896 4.812 9.432 0.8879 0.0629 0.0656 +63558TIP3 H1 737 9.929 4.732 9.474 -1.1016 -1.6228 -1.3538 +63558TIP3 H2 738 9.954 4.881 9.463 1.6094 -1.6184 2.8022 +63559TIP3 OH2 739 10.833 5.956 12.939 0.0403 -0.2527 0.6395 +63559TIP3 H1 740 10.902 5.905 12.897 -0.3077 -1.2542 1.2528 +63559TIP3 H2 741 10.875 5.999 13.013 0.0926 -0.5489 0.7812 +63560TIP3 OH2 742 3.106 6.410 15.012 0.1683 -0.0523 -0.1238 +63560TIP3 H1 743 3.146 6.454 15.088 0.4784 -0.2472 -0.1716 +63560TIP3 H2 744 3.172 6.347 14.984 -0.2083 -0.4405 -0.1524 +63561TIP3 OH2 745 11.085 9.870 15.122 0.2430 -0.2232 0.3322 +63561TIP3 H1 746 11.076 9.791 15.069 -0.0662 0.8730 -1.3395 +63561TIP3 H2 747 11.173 9.902 15.102 0.3844 -0.1634 1.0352 +63562TIP3 OH2 748 0.463 0.092 7.799 -0.2976 -0.2930 0.8244 +63562TIP3 H1 749 0.393 0.100 7.734 -0.4137 -2.1688 0.6788 +63562TIP3 H2 750 0.540 0.128 7.756 -0.5611 -0.7338 -0.0280 +63563TIP3 OH2 751 9.122 3.828 13.062 -0.1314 -0.0765 -0.0363 +63563TIP3 H1 752 9.114 3.753 13.003 -0.3229 -1.5162 1.7676 +63563TIP3 H2 753 9.033 3.845 13.091 -0.1266 1.0447 -0.6184 +63564TIP3 OH2 754 2.906 1.984 9.513 -0.4782 -0.2180 -0.3709 +63564TIP3 H1 755 2.826 1.999 9.564 0.0094 0.4255 0.2350 +63564TIP3 H2 756 2.897 2.043 9.438 -0.6145 -0.2090 -0.3483 +63565TIP3 OH2 757 6.421 10.585 12.117 -0.0556 0.5375 0.8191 +63565TIP3 H1 758 6.476 10.663 12.118 -0.5662 0.9197 0.1270 +63565TIP3 H2 759 6.356 10.602 12.048 0.2709 -0.7952 0.1426 +63566TIP3 OH2 760 10.583 6.938 10.464 0.0277 -0.5564 -0.1751 +63566TIP3 H1 761 10.543 6.985 10.537 2.5834 1.0003 0.3628 +63566TIP3 H2 762 10.580 7.000 10.391 2.2867 0.0772 0.1864 +63567TIP3 OH2 763 4.965 11.276 8.153 0.1352 0.2374 -0.1752 +63567TIP3 H1 764 4.983 11.196 8.103 0.3843 0.3079 -0.2024 +63567TIP3 H2 765 4.876 11.265 8.185 -0.3229 0.5444 -1.3106 +63568TIP3 OH2 766 0.737 9.183 11.672 0.2379 -0.0814 0.1327 +63568TIP3 H1 767 0.662 9.242 11.672 1.0277 0.9567 0.8335 +63568TIP3 H2 768 0.749 9.159 11.764 1.1098 0.2087 0.0993 +63569TIP3 OH2 769 9.757 2.009 8.856 -0.0393 -0.2790 0.4153 +63569TIP3 H1 770 9.666 2.002 8.882 -0.1584 1.7118 0.6810 +63569TIP3 H2 771 9.780 2.100 8.872 1.6355 -0.4253 -0.8444 +63570TIP3 OH2 772 10.560 8.742 11.763 -0.1082 0.8609 -0.3201 +63570TIP3 H1 773 10.651 8.761 11.739 0.0547 -0.9758 -1.3973 +63570TIP3 H2 774 10.512 8.750 11.680 -0.7312 0.7435 0.0277 +63571TIP3 OH2 775 4.747 1.883 14.915 0.3074 0.0573 0.4849 +63571TIP3 H1 776 4.842 1.881 14.912 0.2993 -1.8477 -0.9338 +63571TIP3 H2 777 4.725 1.909 15.004 2.1460 0.6137 0.7998 +63572TIP3 OH2 778 8.561 10.040 11.201 -0.1511 0.2904 0.2963 +63572TIP3 H1 779 8.503 9.981 11.152 1.5202 -0.5667 -0.7719 +63572TIP3 H2 780 8.621 10.074 11.135 0.1346 1.7016 1.2444 +63573TIP3 OH2 781 11.528 6.214 13.807 -0.2351 0.1496 0.5296 +63573TIP3 H1 782 11.612 6.172 13.825 -0.0849 0.6245 0.9609 +63573TIP3 H2 783 11.551 6.297 13.766 -0.4234 0.9188 1.9157 +63574TIP3 OH2 784 2.795 5.780 11.260 0.5455 0.2303 -1.0309 +63574TIP3 H1 785 2.829 5.845 11.322 1.0510 -0.1514 -0.9025 +63574TIP3 H2 786 2.706 5.809 11.241 -0.0756 -0.3429 0.8263 +63575TIP3 OH2 787 0.420 9.868 12.382 -0.0703 0.8827 0.5862 +63575TIP3 H1 788 0.377 9.946 12.347 -0.2889 -0.0461 -1.3664 +63575TIP3 H2 789 0.503 9.863 12.334 -1.5356 -1.8915 -2.0010 +63576TIP3 OH2 790 3.807 8.477 7.719 -0.0329 0.4406 -0.4176 +63576TIP3 H1 791 3.747 8.415 7.677 1.4439 -1.6881 0.4421 +63576TIP3 H2 792 3.765 8.497 7.803 0.6272 -1.5226 0.4523 +63577TIP3 OH2 793 6.975 10.002 11.854 -0.1353 -0.5333 -0.2784 +63577TIP3 H1 794 7.058 9.994 11.805 0.8430 2.1305 0.7406 +63577TIP3 H2 795 6.965 10.097 11.867 -1.0227 -1.0087 3.4685 +63578TIP3 OH2 796 1.531 8.337 9.071 0.2557 0.3922 -0.5657 +63578TIP3 H1 797 1.520 8.303 9.160 -1.2406 1.4820 -0.2845 +63578TIP3 H2 798 1.601 8.284 9.033 0.3997 -0.6053 0.9986 +63579TIP3 OH2 799 0.313 6.023 7.979 0.2342 0.5407 -0.6300 +63579TIP3 H1 800 0.269 6.103 8.007 -1.4477 -0.5434 -0.0355 +63579TIP3 H2 801 0.278 6.005 7.892 0.8496 0.6054 -0.8995 +63580TIP3 OH2 802 11.073 4.647 9.757 0.0930 -0.3934 -0.1681 +63580TIP3 H1 803 11.081 4.720 9.819 1.1165 1.1106 -1.9790 +63580TIP3 H2 804 11.058 4.570 9.813 1.1304 0.8552 1.9579 +63581TIP3 OH2 805 0.694 4.485 11.903 -0.2741 0.2046 0.4308 +63581TIP3 H1 806 0.747 4.486 11.983 0.4195 -0.4492 -0.0076 +63581TIP3 H2 807 0.734 4.418 11.849 -1.0036 0.3452 -0.2962 +63582TIP3 OH2 808 5.155 8.271 11.513 0.2575 -1.0900 0.7865 +63582TIP3 H1 809 5.154 8.263 11.418 -1.2857 1.0124 0.5442 +63582TIP3 H2 810 5.213 8.346 11.529 0.2112 -1.1950 1.4630 +63583TIP3 OH2 811 6.828 9.059 15.792 0.2410 0.6580 -0.2710 +63583TIP3 H1 812 6.891 9.045 15.722 0.1400 1.4678 -0.5353 +63583TIP3 H2 813 6.794 8.972 15.812 -0.8775 0.5835 -2.3120 +63584TIP3 OH2 814 1.541 7.811 8.761 -0.2714 0.3441 0.4737 +63584TIP3 H1 815 1.456 7.766 8.758 0.3031 -0.7492 0.0218 +63584TIP3 H2 816 1.599 7.756 8.708 -0.1854 3.0632 -2.5507 +63585TIP3 OH2 817 10.677 7.751 9.305 0.5702 0.6981 0.0949 +63585TIP3 H1 818 10.762 7.784 9.333 1.9387 -0.1704 -2.6980 +63585TIP3 H2 819 10.696 7.665 9.267 -1.6590 0.2374 -0.1034 +63586TIP3 OH2 820 10.554 9.472 10.182 -0.0837 1.0851 0.1735 +63586TIP3 H1 821 10.473 9.510 10.148 0.6713 1.1406 -1.6758 +63586TIP3 H2 822 10.537 9.377 10.185 0.3555 0.8725 -2.0762 +63587TIP3 OH2 823 9.456 1.501 14.720 -0.5028 -0.4914 -0.5570 +63587TIP3 H1 824 9.362 1.486 14.733 0.0529 -3.4486 0.8267 +63587TIP3 H2 825 9.494 1.489 14.807 1.2183 0.3100 -1.1657 +63588TIP3 OH2 826 2.062 7.861 12.479 -0.1715 0.0703 -0.0244 +63588TIP3 H1 827 2.015 7.909 12.411 0.4658 2.4120 1.0988 +63588TIP3 H2 828 2.029 7.896 12.561 0.6933 -1.0811 0.8548 +63589TIP3 OH2 829 4.281 10.643 9.849 0.3939 0.1323 -0.2903 +63589TIP3 H1 830 4.305 10.616 9.760 -3.9167 -3.5106 -0.6902 +63589TIP3 H2 831 4.336 10.589 9.905 -0.4267 -1.4735 -0.9555 +63590TIP3 OH2 832 1.567 3.984 14.078 -0.0839 0.4073 0.1016 +63590TIP3 H1 833 1.515 4.050 14.125 0.3934 1.0895 -0.3085 +63590TIP3 H2 834 1.592 3.921 14.146 -0.9843 0.3593 0.4037 +63591TIP3 OH2 835 11.288 5.341 13.598 -0.3018 0.4406 -0.1607 +63591TIP3 H1 836 11.236 5.420 13.583 0.4137 1.4586 2.1752 +63591TIP3 H2 837 11.239 5.293 13.666 1.5272 1.2651 1.8543 +63592TIP3 OH2 838 2.656 3.918 11.606 -0.3181 -0.1538 -0.5321 +63592TIP3 H1 839 2.647 3.824 11.590 0.7019 -0.1975 -0.8744 +63592TIP3 H2 840 2.712 3.949 11.535 -0.4698 0.6804 -0.2937 +63593TIP3 OH2 841 0.474 4.440 12.320 -0.2487 0.0302 -0.1666 +63593TIP3 H1 842 0.390 4.409 12.286 1.2079 -1.3568 -2.8514 +63593TIP3 H2 843 0.516 4.362 12.355 0.8754 0.1931 -1.0939 +63594TIP3 OH2 844 6.378 5.115 9.596 0.6699 -0.7241 -0.5523 +63594TIP3 H1 845 6.324 5.036 9.604 0.4595 -0.4447 1.2778 +63594TIP3 H2 846 6.462 5.084 9.562 -0.0629 -1.4139 -1.8013 +63595TIP3 OH2 847 2.325 9.534 11.363 -0.3638 -0.1031 0.1253 +63595TIP3 H1 848 2.396 9.599 11.371 0.3800 -1.0350 1.5269 +63595TIP3 H2 849 2.368 9.457 11.326 -0.9543 -0.2292 -0.2976 +63596TIP3 OH2 850 10.788 0.945 7.177 -0.0039 0.2388 -0.7872 +63596TIP3 H1 851 10.743 0.932 7.094 0.0433 -0.3225 -0.7272 +63596TIP3 H2 852 10.881 0.954 7.153 0.3574 -2.4423 -0.6141 +63597TIP3 OH2 853 3.203 8.465 12.665 0.0548 -0.3083 -0.3058 +63597TIP3 H1 854 3.159 8.494 12.586 -1.0021 -0.8576 0.0587 +63597TIP3 H2 855 3.132 8.447 12.727 0.8078 -0.8826 0.4199 +63598TIP3 OH2 856 0.264 5.347 9.366 -0.3229 0.2373 -0.1833 +63598TIP3 H1 857 0.344 5.330 9.316 0.0344 -0.8406 0.6869 +63598TIP3 H2 858 0.245 5.439 9.352 1.1362 0.5348 -0.3462 +63599TIP3 OH2 859 7.342 6.747 12.604 0.0661 0.2889 -0.0837 +63599TIP3 H1 860 7.338 6.831 12.558 -3.5248 0.1110 -0.3984 +63599TIP3 H2 861 7.342 6.771 12.696 -0.8108 0.6828 -0.1720 +63600TIP3 OH2 862 10.479 0.904 10.772 0.0390 -0.6818 0.1571 +63600TIP3 H1 863 10.430 0.943 10.700 -1.0929 0.2908 1.4083 +63600TIP3 H2 864 10.494 0.813 10.744 -0.5739 -0.3887 -1.1964 +63601TIP3 OH2 865 9.134 7.312 11.675 -0.2623 -0.2433 0.2846 +63601TIP3 H1 866 9.110 7.227 11.713 2.1404 -1.6023 -1.0505 +63601TIP3 H2 867 9.081 7.375 11.724 -1.8439 -2.4330 1.6007 +63602TIP3 OH2 868 9.309 2.400 10.768 -0.3368 -0.8075 -0.5635 +63602TIP3 H1 869 9.237 2.446 10.811 0.6589 2.3488 -1.9427 +63602TIP3 H2 870 9.388 2.429 10.814 0.2772 -2.4452 -0.5029 +63603TIP3 OH2 871 5.913 0.339 9.011 0.4974 -0.7308 0.1861 +63603TIP3 H1 872 5.900 0.256 8.964 -1.0605 -0.3012 -0.2223 +63603TIP3 H2 873 5.961 0.394 8.949 -0.0252 -0.7454 -0.2375 +63604TIP3 OH2 874 4.900 9.181 12.782 -0.0592 -0.0904 0.1168 +63604TIP3 H1 875 4.936 9.101 12.821 -1.9245 -1.1736 -0.2927 +63604TIP3 H2 876 4.857 9.151 12.702 -0.8307 1.3329 -0.0250 +63605TIP3 OH2 877 11.162 10.696 11.732 0.1611 0.1928 -0.1722 +63605TIP3 H1 878 11.207 10.708 11.815 -2.3684 0.8262 1.2259 +63605TIP3 H2 879 11.128 10.782 11.709 -1.1765 -0.4155 -0.6087 +63606TIP3 OH2 880 5.877 6.773 12.531 -0.3667 -0.2179 -0.3932 +63606TIP3 H1 881 5.893 6.777 12.437 0.9239 0.3250 -0.1816 +63606TIP3 H2 882 5.815 6.701 12.543 -1.2422 0.2850 -1.7342 +63607TIP3 OH2 883 3.101 7.588 10.060 0.4812 -0.5863 0.3584 +63607TIP3 H1 884 3.171 7.554 10.115 0.0722 -1.1633 0.5328 +63607TIP3 H2 885 3.067 7.511 10.014 0.1607 -0.2678 0.0598 +63608TIP3 OH2 886 0.415 7.965 8.497 0.2871 0.0721 0.5474 +63608TIP3 H1 887 0.464 7.901 8.445 2.3819 0.7059 1.6226 +63608TIP3 H2 888 0.376 8.023 8.432 0.1595 -0.9980 -0.3803 +63609TIP3 OH2 889 8.593 11.177 10.895 -0.3318 0.4364 0.2436 +63609TIP3 H1 890 8.649 11.235 10.844 0.2496 0.8305 1.3110 +63609TIP3 H2 891 8.602 11.092 10.852 -1.5214 1.1818 -1.5837 +63610TIP3 OH2 892 9.280 5.393 10.915 -0.8299 -0.3432 -0.0113 +63610TIP3 H1 893 9.228 5.412 10.993 1.5228 0.6715 1.4267 +63610TIP3 H2 894 9.231 5.432 10.843 -1.7777 1.0942 1.3565 +63611TIP3 OH2 895 1.713 5.091 13.598 -0.6251 1.0662 -0.2331 +63611TIP3 H1 896 1.647 5.096 13.529 -0.4847 0.2157 -0.4348 +63611TIP3 H2 897 1.730 4.998 13.610 -1.7160 1.0900 1.9935 +63612TIP3 OH2 898 7.755 9.595 13.217 -0.0130 0.0309 0.0489 +63612TIP3 H1 899 7.812 9.595 13.293 -1.0074 1.7671 0.8680 +63612TIP3 H2 900 7.806 9.638 13.148 0.2107 0.1957 0.3157 +63613TIP3 OH2 901 7.706 10.246 12.598 -0.0619 0.0113 0.4183 +63613TIP3 H1 902 7.669 10.303 12.531 2.3875 -2.1638 -3.1321 +63613TIP3 H2 903 7.662 10.162 12.584 2.2516 -1.1530 -0.2956 +63614TIP3 OH2 904 0.480 9.764 9.408 0.1894 -0.3978 0.2223 +63614TIP3 H1 905 0.398 9.763 9.359 1.0537 -0.2824 -1.2624 +63614TIP3 H2 906 0.549 9.761 9.342 1.4577 2.1707 1.2621 +63615TIP3 OH2 907 6.493 0.642 13.081 -0.0289 -0.2133 -0.2329 +63615TIP3 H1 908 6.411 0.673 13.043 0.0006 0.9719 0.6215 +63615TIP3 H2 909 6.548 0.619 13.006 -0.3987 0.9530 -0.8766 +63616TIP3 OH2 910 11.474 9.460 12.874 -0.5117 -0.8189 0.0748 +63616TIP3 H1 911 11.434 9.492 12.793 -2.9029 0.6489 1.6886 +63616TIP3 H2 912 11.481 9.365 12.861 -2.9757 -0.9323 -1.0457 +63617TIP3 OH2 913 9.987 7.565 10.402 -0.2360 -0.3826 -0.1971 +63617TIP3 H1 914 10.023 7.492 10.351 1.7534 0.3634 0.0364 +63617TIP3 H2 915 9.964 7.631 10.337 -0.0704 -0.4069 -0.2798 +63618TIP3 OH2 916 3.335 5.356 13.925 0.0183 0.1882 -0.0686 +63618TIP3 H1 917 3.417 5.396 13.897 -0.4563 1.2814 0.0810 +63618TIP3 H2 918 3.267 5.413 13.891 -0.7968 -1.7738 -1.9640 +63619TIP3 OH2 919 10.582 3.389 12.459 -0.3580 0.2658 -0.4507 +63619TIP3 H1 920 10.622 3.401 12.545 0.1366 -1.8154 -0.3319 +63619TIP3 H2 921 10.493 3.422 12.469 -0.4172 -0.2747 0.9794 +63620TIP3 OH2 922 5.128 1.220 8.097 0.2136 -0.1866 0.0361 +63620TIP3 H1 923 5.215 1.242 8.064 -0.1676 0.6666 -0.4501 +63620TIP3 H2 924 5.072 1.289 8.063 0.0353 1.8540 3.9473 +63621TIP3 OH2 925 10.400 8.306 8.289 0.3530 -0.1150 0.0795 +63621TIP3 H1 926 10.488 8.276 8.312 1.5857 3.1671 0.0865 +63621TIP3 H2 927 10.385 8.381 8.345 -0.8508 1.7331 -2.5321 +63622TIP3 OH2 928 11.101 3.808 10.920 0.1574 -0.2070 -0.2632 +63622TIP3 H1 929 11.017 3.784 10.960 0.3661 -1.2884 -0.4355 +63622TIP3 H2 930 11.098 3.768 10.833 -0.1329 1.8064 -1.2418 +63623TIP3 OH2 931 1.000 0.921 8.250 0.1282 0.1934 -0.0473 +63623TIP3 H1 932 1.040 0.900 8.335 -0.5212 1.2510 0.5391 +63623TIP3 H2 933 1.020 0.845 8.195 0.9430 -0.3163 0.9160 +63624TIP3 OH2 934 4.365 4.112 8.993 -0.6103 0.1097 0.2659 +63624TIP3 H1 935 4.443 4.147 9.036 0.3059 -0.4024 -0.9234 +63624TIP3 H2 936 4.303 4.097 9.064 0.6901 -0.2911 1.3638 +63625TIP3 OH2 937 7.797 8.579 11.732 -0.4533 0.5183 -0.6103 +63625TIP3 H1 938 7.878 8.558 11.686 -1.0451 -0.4039 -1.2694 +63625TIP3 H2 939 7.806 8.537 11.817 -0.7219 -0.5933 -1.1206 +63626TIP3 OH2 940 7.909 3.089 8.027 -0.0721 0.2537 -0.2859 +63626TIP3 H1 941 7.890 3.080 8.120 1.2376 1.2900 0.1126 +63626TIP3 H2 942 7.945 3.004 8.001 -0.2760 0.0170 0.1908 +63627TIP3 OH2 943 6.039 6.798 15.000 0.5331 0.3899 -0.4755 +63627TIP3 H1 944 5.948 6.779 15.023 1.3043 -2.4185 0.7271 +63627TIP3 H2 945 6.056 6.884 15.037 -0.8548 -0.2583 1.8348 +63628TIP3 OH2 946 5.751 8.865 10.040 -0.2535 0.7087 -0.0141 +63628TIP3 H1 947 5.804 8.787 10.054 -0.1871 0.9823 1.3909 +63628TIP3 H2 948 5.709 8.881 10.125 -1.6747 1.1649 -0.7793 +63629TIP3 OH2 949 3.661 9.230 13.528 -0.0476 0.1952 0.2222 +63629TIP3 H1 950 3.593 9.172 13.561 0.1904 -0.4722 -0.4299 +63629TIP3 H2 951 3.686 9.283 13.604 0.4047 -1.2154 1.0930 +63630TIP3 OH2 952 5.450 10.530 11.686 -0.2423 0.5467 0.6011 +63630TIP3 H1 953 5.377 10.545 11.626 -0.2608 -2.6671 -0.3739 +63630TIP3 H2 954 5.520 10.586 11.654 -0.9503 0.5004 -1.1400 +63631TIP3 OH2 955 4.477 3.109 8.279 -0.4183 0.0704 0.4183 +63631TIP3 H1 956 4.481 3.098 8.374 0.0553 1.3686 0.5683 +63631TIP3 H2 957 4.414 3.180 8.266 0.5929 0.8994 -0.1303 +63632TIP3 OH2 958 8.516 8.564 13.163 0.2545 -0.0306 0.4555 +63632TIP3 H1 959 8.452 8.501 13.197 -0.9350 0.5097 -0.6746 +63632TIP3 H2 960 8.556 8.601 13.241 0.1766 -1.3686 1.1705 +63633TIP3 OH2 961 11.182 4.355 12.235 -0.4085 -0.2551 -0.0912 +63633TIP3 H1 962 11.274 4.342 12.255 -0.3222 -1.5114 -1.1580 +63633TIP3 H2 963 11.159 4.281 12.178 -1.6245 0.9641 -1.2565 +63634TIP3 OH2 964 6.713 6.107 11.576 0.4964 0.2129 -0.9353 +63634TIP3 H1 965 6.795 6.060 11.559 1.1250 0.3790 1.3396 +63634TIP3 H2 966 6.739 6.199 11.584 -0.2252 0.5342 -2.0830 +63635TIP3 OH2 967 0.857 8.684 14.267 0.1021 0.4096 -0.0862 +63635TIP3 H1 968 0.922 8.624 14.305 -0.5924 -1.3062 -1.4497 +63635TIP3 H2 969 0.780 8.674 14.323 1.0592 2.7891 1.8055 +63636TIP3 OH2 970 10.515 10.163 8.175 -0.0469 0.0155 0.3857 +63636TIP3 H1 971 10.422 10.144 8.168 -0.5425 1.2753 2.8335 +63636TIP3 H2 972 10.546 10.160 8.084 -2.2498 -1.2775 -0.4117 +63637TIP3 OH2 973 3.751 3.577 9.498 -0.0048 0.5253 -0.1745 +63637TIP3 H1 974 3.668 3.587 9.451 0.1940 1.5668 -0.3235 +63637TIP3 H2 975 3.815 3.622 9.443 1.0758 -1.9254 -1.0708 +63638TIP3 OH2 976 5.297 10.032 14.041 -0.2540 -0.5686 0.2092 +63638TIP3 H1 977 5.349 9.994 13.970 -0.2512 -0.4280 0.1345 +63638TIP3 H2 978 5.359 10.086 14.090 0.1750 -2.0326 1.3840 +63639TIP3 OH2 979 9.221 8.405 7.948 -0.4515 0.0391 0.3418 +63639TIP3 H1 980 9.285 8.362 7.891 -0.0608 0.1047 0.7236 +63639TIP3 H2 981 9.271 8.429 8.026 -0.5380 1.6416 -0.0648 +63640TIP3 OH2 982 3.017 8.032 9.042 0.4261 0.2037 0.4753 +63640TIP3 H1 983 2.929 8.000 9.024 1.1255 -0.6165 -1.8179 +63640TIP3 H2 984 3.063 7.957 9.080 1.1046 -0.5613 -1.7250 +63641TIP3 OH2 985 9.089 6.240 13.833 -0.7515 -0.7193 -0.2859 +63641TIP3 H1 986 9.072 6.146 13.831 0.3166 -0.9263 -2.5447 +63641TIP3 H2 987 9.177 6.248 13.869 -0.2176 -0.7359 -1.5435 +63642TIP3 OH2 988 5.336 2.159 11.581 0.3714 0.5668 0.3371 +63642TIP3 H1 989 5.303 2.087 11.635 1.4375 -2.4974 -2.7101 +63642TIP3 H2 990 5.262 2.219 11.573 -0.9624 -0.7420 2.1135 +63643TIP3 OH2 991 8.248 3.755 14.244 0.0464 0.3419 0.0455 +63643TIP3 H1 992 8.296 3.837 14.237 1.3415 -0.4107 -0.3258 +63643TIP3 H2 993 8.315 3.689 14.262 -1.2431 -0.2420 3.6242 +63644TIP3 OH2 994 1.730 0.337 13.813 -0.5372 -0.0523 0.2282 +63644TIP3 H1 995 1.664 0.280 13.852 -0.9876 0.1449 -0.2298 +63644TIP3 H2 996 1.762 0.288 13.737 -1.2851 0.5056 -0.4568 +63645TIP3 OH2 997 10.605 7.280 13.047 -0.5408 0.0706 -0.1165 +63645TIP3 H1 998 10.533 7.236 13.002 -0.7055 -0.6896 0.8445 +63645TIP3 H2 999 10.678 7.217 13.043 -0.3074 0.3371 -0.0545 +63646TIP3 OH2 1000 1.686 8.218 14.020 -0.1444 0.3265 -0.1192 +63646TIP3 H1 1001 1.777 8.247 14.017 0.3648 -1.0739 0.7476 +63646TIP3 H2 1002 1.654 8.231 13.931 0.3061 2.5584 -0.0231 +63647TIP3 OH2 1003 7.222 2.129 8.788 0.5014 0.8451 -0.5775 +63647TIP3 H1 1004 7.179 2.045 8.801 1.8462 0.5189 3.1824 +63647TIP3 H2 1005 7.153 2.194 8.799 0.3701 0.2799 3.4317 +63648TIP3 OH2 1006 9.041 5.605 15.189 0.0743 0.1614 -0.0838 +63648TIP3 H1 1007 9.117 5.615 15.246 0.8070 -2.7741 -0.3845 +63648TIP3 H2 1008 8.966 5.629 15.244 0.9284 -0.7251 1.5306 +63649TIP3 OH2 1009 2.750 5.889 12.030 0.1659 -0.2372 0.0201 +63649TIP3 H1 1010 2.779 5.949 11.960 0.8762 -0.6585 -0.0514 +63649TIP3 H2 1011 2.678 5.840 11.991 -2.4744 2.5191 0.9589 +63650TIP3 OH2 1012 9.942 1.716 8.582 0.3531 -0.1992 0.4849 +63650TIP3 H1 1013 10.013 1.668 8.540 0.6271 -1.0849 1.8655 +63650TIP3 H2 1014 9.864 1.697 8.529 0.4362 -2.3055 1.0345 +63651TIP3 OH2 1015 2.970 5.391 10.623 0.2422 -0.5713 -0.4881 +63651TIP3 H1 1016 3.006 5.455 10.561 0.8208 -0.5737 -0.1602 +63651TIP3 H2 1017 2.998 5.423 10.709 -1.5557 0.0909 -0.1138 +63652TIP3 OH2 1018 10.157 6.763 14.767 0.4443 -0.3575 -0.8889 +63652TIP3 H1 1019 10.179 6.842 14.815 0.5404 0.0798 -1.6411 +63652TIP3 H2 1020 10.082 6.726 14.814 0.7048 -0.0886 -0.2508 +63653TIP3 OH2 1021 0.850 1.507 11.358 -0.2208 -0.1912 0.0059 +63653TIP3 H1 1022 0.902 1.579 11.394 0.4515 -0.7907 0.2621 +63653TIP3 H2 1023 0.824 1.537 11.271 1.7466 -0.4243 -0.7056 +63654TIP3 OH2 1024 9.444 2.706 12.015 -0.1339 0.6074 0.2318 +63654TIP3 H1 1025 9.427 2.669 11.928 1.3557 -1.2583 0.6695 +63654TIP3 H2 1026 9.400 2.792 12.013 -2.5169 -0.5182 -1.3621 +63655TIP3 OH2 1027 8.938 4.699 9.241 -0.3606 0.1291 -0.1178 +63655TIP3 H1 1028 8.960 4.695 9.334 -2.0256 0.4779 0.3223 +63655TIP3 H2 1029 9.021 4.720 9.197 -0.0975 2.9504 1.5469 +63656TIP3 OH2 1030 9.902 9.456 8.969 0.3158 0.1559 0.6459 +63656TIP3 H1 1031 9.925 9.379 8.917 0.1993 0.7737 -0.3541 +63656TIP3 H2 1032 9.878 9.421 9.054 1.1015 -0.8409 0.4822 +63657TIP3 OH2 1033 4.169 6.448 15.271 -0.5619 -0.1579 -0.2282 +63657TIP3 H1 1034 4.222 6.380 15.229 1.4849 0.5729 1.0001 +63657TIP3 H2 1035 4.227 6.523 15.278 -2.9096 1.9892 -2.0049 +63658TIP3 OH2 1036 10.290 5.105 14.650 -0.7985 -0.2462 -0.0479 +63658TIP3 H1 1037 10.326 5.077 14.733 0.4159 -0.5355 -0.6540 +63658TIP3 H2 1038 10.218 5.043 14.633 -1.0423 -0.1958 0.7533 +63659TIP3 OH2 1039 7.641 5.235 7.576 0.2143 -0.0195 -0.5905 +63659TIP3 H1 1040 7.637 5.162 7.514 0.0116 -2.2630 1.8647 +63659TIP3 H2 1041 7.727 5.274 7.562 0.1332 -0.3764 -2.3181 +63660TIP3 OH2 1042 5.408 5.963 14.083 0.1665 0.2328 -0.0645 +63660TIP3 H1 1043 5.383 5.892 14.142 -3.0982 1.5305 0.2761 +63660TIP3 H2 1044 5.351 5.953 14.007 2.3307 0.3066 -1.8341 +63661TIP3 OH2 1045 5.296 9.171 13.125 0.1765 0.0166 0.1356 +63661TIP3 H1 1046 5.374 9.220 13.100 -0.2444 0.6708 0.0701 +63661TIP3 H2 1047 5.227 9.204 13.067 -0.0457 -0.9007 -0.1409 +63662TIP3 OH2 1048 3.827 10.703 10.676 -0.3957 -0.2974 0.2357 +63662TIP3 H1 1049 3.746 10.695 10.727 0.5478 0.0727 1.8721 +63662TIP3 H2 1050 3.821 10.634 10.610 -2.0649 -0.2289 0.2763 +63663TIP3 OH2 1051 3.857 11.233 14.999 -0.0272 0.1185 0.3705 +63663TIP3 H1 1052 3.868 11.144 14.965 0.3605 0.0411 0.6937 +63663TIP3 H2 1053 3.768 11.235 15.032 -0.7222 0.4521 -1.4147 +63664TIP3 OH2 1054 2.878 2.963 11.488 -0.4815 -0.2428 -0.3226 +63664TIP3 H1 1055 2.839 2.891 11.538 -2.4520 -0.0471 -1.5180 +63664TIP3 H2 1056 2.952 2.991 11.542 0.8534 -3.6230 -0.1551 +63665TIP3 OH2 1057 3.491 6.562 11.716 -0.4371 -0.4950 0.7669 +63665TIP3 H1 1058 3.463 6.625 11.650 -0.9898 -0.4912 1.0011 +63665TIP3 H2 1059 3.460 6.598 11.799 0.6783 -0.2465 1.1069 +63666TIP3 OH2 1060 0.946 6.904 12.712 -0.4375 -0.4116 0.1355 +63666TIP3 H1 1061 0.976 6.888 12.802 1.6921 -1.5917 -0.7235 +63666TIP3 H2 1062 0.985 6.988 12.689 1.0105 -1.1901 -0.4214 +63667TIP3 OH2 1063 8.830 6.706 9.079 0.5165 -0.2914 0.1304 +63667TIP3 H1 1064 8.850 6.612 9.085 -1.3829 -0.7461 -0.0713 +63667TIP3 H2 1065 8.915 6.748 9.067 1.4788 -1.9229 0.9279 +63668TIP3 OH2 1066 4.856 0.527 10.010 0.0855 -0.1401 0.4432 +63668TIP3 H1 1067 4.823 0.512 9.922 -0.6432 0.2611 0.6364 +63668TIP3 H2 1068 4.821 0.613 10.034 1.4907 0.4170 0.5683 +63669TIP3 OH2 1069 5.705 9.910 11.420 0.3364 0.4330 0.8947 +63669TIP3 H1 1070 5.728 9.963 11.344 -0.6093 -0.6716 -0.2175 +63669TIP3 H2 1071 5.629 9.955 11.459 -0.0791 0.2438 0.3190 +63670TIP3 OH2 1072 7.337 9.346 12.458 -0.1308 -0.9727 0.0975 +63670TIP3 H1 1073 7.330 9.252 12.448 1.4085 -0.9252 -1.9780 +63670TIP3 H2 1074 7.254 9.380 12.424 -0.6659 -1.5542 0.8033 +63671TIP3 OH2 1075 5.512 5.570 12.245 -0.2524 0.6102 0.4868 +63671TIP3 H1 1076 5.561 5.490 12.262 -1.4366 -0.4417 -0.9127 +63671TIP3 H2 1077 5.457 5.581 12.322 2.1165 1.8930 2.1683 +63672TIP3 OH2 1078 0.616 7.258 12.346 0.1884 -0.4521 0.1632 +63672TIP3 H1 1079 0.526 7.267 12.377 0.2858 -1.1213 0.6738 +63672TIP3 H2 1080 0.638 7.166 12.363 0.7156 -0.4924 -0.6498 +63673TIP3 OH2 1081 2.266 7.384 12.809 0.3058 0.2581 0.1333 +63673TIP3 H1 1082 2.262 7.369 12.715 0.9511 -2.2244 0.4305 +63673TIP3 H2 1083 2.182 7.425 12.831 -0.7634 -1.1001 -1.2286 +63674TIP3 OH2 1084 5.837 6.663 13.694 0.5217 -0.5774 -0.6592 +63674TIP3 H1 1085 5.773 6.729 13.668 -0.4750 -1.3304 -0.1935 +63674TIP3 H2 1086 5.922 6.703 13.675 0.1508 2.0868 2.3901 +63675TIP3 OH2 1087 0.011 4.615 11.546 0.0485 0.2030 0.3196 +63675TIP3 H1 1088 0.085 4.631 11.487 0.2167 -0.4182 0.3633 +63675TIP3 H2 1089 0.049 4.580 11.626 -0.2994 -0.2684 0.2869 +63676TIP3 OH2 1090 2.955 1.032 9.143 -0.2206 -0.7911 0.1917 +63676TIP3 H1 1091 3.025 0.982 9.183 1.3990 0.7909 -0.5450 +63676TIP3 H2 1092 2.987 1.053 9.056 -0.3368 2.3533 0.8008 +63677TIP3 OH2 1093 9.746 1.098 10.186 -0.1047 0.3247 -0.6227 +63677TIP3 H1 1094 9.657 1.062 10.195 -0.9870 2.4069 -0.4824 +63677TIP3 H2 1095 9.802 1.035 10.232 -1.5206 -0.9203 -0.5129 +63678TIP3 OH2 1096 4.556 0.109 13.236 -0.0419 0.8582 0.2991 +63678TIP3 H1 1097 4.583 0.088 13.146 -1.0310 1.5361 -0.1676 +63678TIP3 H2 1098 4.592 0.037 13.288 0.6169 0.4925 -0.6178 +63679TIP3 OH2 1099 7.707 8.144 14.178 0.0786 -0.1032 0.1410 +63679TIP3 H1 1100 7.673 8.191 14.102 -0.4498 -1.0896 -0.2563 +63679TIP3 H2 1101 7.802 8.152 14.171 0.0296 -0.0117 -0.5088 +63680TIP3 OH2 1102 5.486 10.499 11.978 -0.0679 -0.3852 0.2607 +63680TIP3 H1 1103 5.472 10.409 12.008 -2.3565 -0.0574 0.3497 +63680TIP3 H2 1104 5.455 10.500 11.888 -0.1883 0.3510 0.3016 +63681TIP3 OH2 1105 8.940 6.014 11.222 0.3099 0.2411 0.0533 +63681TIP3 H1 1106 8.879 6.034 11.293 -0.0256 0.3954 -0.2735 +63681TIP3 H2 1107 8.932 5.920 11.208 0.6634 0.1443 0.4779 +63682TIP3 OH2 1108 1.826 11.421 13.129 -0.0061 0.4730 0.3365 +63682TIP3 H1 1109 1.909 11.467 13.118 1.1238 -1.3120 1.0806 +63682TIP3 H2 1110 1.795 11.408 13.039 1.7130 -0.9025 -0.0975 +63683TIP3 OH2 1111 0.221 4.661 13.113 -0.0586 -0.3390 -0.4197 +63683TIP3 H1 1112 0.305 4.705 13.097 -0.3295 1.9290 3.2418 +63683TIP3 H2 1113 0.237 4.603 13.187 -1.5944 -0.1184 0.1354 +63684TIP3 OH2 1114 0.038 7.640 11.923 -0.5353 0.2402 0.2254 +63684TIP3 H1 1115 0.083 7.680 11.848 1.4277 -0.4544 0.9638 +63684TIP3 H2 1116 0.031 7.711 11.987 1.5843 -0.1132 0.9462 +63685TIP3 OH2 1117 0.471 6.034 7.037 -0.3476 0.5301 0.4188 +63685TIP3 H1 1118 0.526 6.093 7.088 1.0593 -0.8483 0.5657 +63685TIP3 H2 1119 0.410 5.997 7.101 1.3193 -1.0846 1.1461 +63686TIP3 OH2 1120 7.204 9.625 13.057 -0.2224 -0.0457 -0.0751 +63686TIP3 H1 1121 7.242 9.713 13.066 -0.4435 0.1972 -1.4191 +63686TIP3 H2 1122 7.277 9.570 13.028 -0.5429 0.1119 -1.1933 +63687TIP3 OH2 1123 11.066 7.035 13.908 0.3700 -0.2464 -0.1883 +63687TIP3 H1 1124 11.136 7.100 13.919 -0.2478 0.7413 -1.7350 +63687TIP3 H2 1125 11.024 7.031 13.994 1.2967 0.3625 0.3167 +63688TIP3 OH2 1126 8.762 10.794 14.581 0.0706 -0.0241 -0.5764 +63688TIP3 H1 1127 8.853 10.815 14.601 -0.0876 0.2976 -0.1885 +63688TIP3 H2 1128 8.759 10.698 14.579 0.2811 -0.0503 0.0663 +63689TIP3 OH2 1129 9.981 4.303 13.205 -0.2062 -0.0558 0.2852 +63689TIP3 H1 1130 9.945 4.214 13.206 0.6388 -0.4727 -1.3525 +63689TIP3 H2 1131 9.928 4.352 13.267 -1.4608 -1.4220 0.3422 +63690TIP3 OH2 1132 6.701 8.245 14.502 0.6273 0.3428 -0.3929 +63690TIP3 H1 1133 6.673 8.217 14.589 1.5849 -0.8028 -0.4236 +63690TIP3 H2 1134 6.776 8.301 14.518 -1.0523 2.7190 -0.3544 +63691TIP3 OH2 1135 4.990 8.659 13.862 0.1246 -0.1208 1.0868 +63691TIP3 H1 1136 5.083 8.655 13.839 -0.0209 0.8451 0.2606 +63691TIP3 H2 1137 4.958 8.737 13.817 -1.5744 -1.6050 -0.4242 +63692TIP3 OH2 1138 5.581 8.739 15.454 0.2498 -0.0718 0.2597 +63692TIP3 H1 1139 5.526 8.800 15.405 0.8229 1.0933 1.0287 +63692TIP3 H2 1140 5.625 8.687 15.386 -1.6425 -0.9415 -0.3679 +63693TIP3 OH2 1141 3.971 6.418 15.065 -0.1395 0.2675 0.4061 +63693TIP3 H1 1142 4.013 6.382 14.987 -1.6261 -0.8876 0.0757 +63693TIP3 H2 1143 4.021 6.381 15.138 0.7669 0.7158 0.0279 +63694TIP3 OH2 1144 7.256 9.011 15.290 0.0840 0.0324 0.5209 +63694TIP3 H1 1145 7.295 8.924 15.297 -0.1161 0.0074 1.4916 +63694TIP3 H2 1146 7.305 9.054 15.220 0.2827 -0.8007 0.1346 +63695TIP3 OH2 1147 6.374 3.827 14.928 -0.2733 0.1716 0.5121 +63695TIP3 H1 1148 6.372 3.798 15.019 1.6094 0.7059 0.7665 +63695TIP3 H2 1149 6.389 3.921 14.932 1.0746 0.0276 -0.3104 +63696TIP3 OH2 1150 3.915 5.279 9.138 0.0229 0.4142 0.0696 +63696TIP3 H1 1151 3.955 5.193 9.153 -0.8793 -0.7273 -3.2135 +63696TIP3 H2 1152 3.821 5.262 9.134 -0.1215 1.3097 -1.5461 +63697TIP3 OH2 1153 0.436 10.986 14.659 0.4381 0.4645 0.3528 +63697TIP3 H1 1154 0.392 10.982 14.744 -0.9842 -0.4883 -0.3993 +63697TIP3 H2 1155 0.381 11.042 14.605 0.0227 -0.8467 -0.6441 +63698TIP3 OH2 1156 5.776 10.390 13.477 0.1354 -0.0705 0.0319 +63698TIP3 H1 1157 5.730 10.314 13.441 -1.4216 0.4573 0.8321 +63698TIP3 H2 1158 5.856 10.354 13.514 0.9396 -0.8735 -2.2988 +63699TIP3 OH2 1159 7.823 1.001 12.310 -0.3366 -0.0543 0.2324 +63699TIP3 H1 1160 7.893 1.025 12.370 -0.5374 2.3574 -0.3814 +63699TIP3 H2 1161 7.777 0.929 12.354 0.8183 0.1765 1.9233 +63700TIP3 OH2 1162 1.409 -0.027 7.545 -0.2232 -0.3677 -0.3736 +63700TIP3 H1 1163 1.483 0.017 7.502 -1.1014 3.0317 1.1894 +63700TIP3 H2 1164 1.406 0.012 7.632 -1.4315 -3.4437 1.0890 +63701TIP3 OH2 1165 3.545 7.421 15.003 -0.2564 -0.2136 1.0165 +63701TIP3 H1 1166 3.456 7.392 15.024 0.3386 -1.0046 2.6588 +63701TIP3 H2 1167 3.589 7.343 14.971 0.1067 -0.0549 1.1251 +63702TIP3 OH2 1168 3.036 6.347 9.672 0.4154 0.1788 -0.4158 +63702TIP3 H1 1169 3.026 6.342 9.767 -0.4960 -0.5559 -0.5379 +63702TIP3 H2 1170 3.091 6.425 9.658 0.2922 0.4819 0.6880 +63703TIP3 OH2 1171 0.666 10.410 12.667 0.3027 -0.0907 -0.1266 +63703TIP3 H1 1172 0.723 10.403 12.744 0.6705 0.3388 -0.3550 +63703TIP3 H2 1173 0.722 10.449 12.599 -0.8120 2.3590 0.2499 +63704TIP3 OH2 1174 10.064 5.414 14.489 -0.3086 0.4995 -0.8372 +63704TIP3 H1 1175 10.067 5.338 14.431 -1.4217 -0.4273 0.2664 +63704TIP3 H2 1176 10.155 5.430 14.513 -0.1015 -0.8230 -0.6813 +63705TIP3 OH2 1177 5.691 7.423 12.031 0.0922 -0.1202 0.7161 +63705TIP3 H1 1178 5.664 7.341 11.988 1.2200 -0.2495 0.2085 +63705TIP3 H2 1179 5.776 7.444 11.991 -0.1342 1.2551 0.9153 +63706TIP3 OH2 1180 11.323 6.190 12.716 -0.2608 -0.0732 0.1132 +63706TIP3 H1 1181 11.381 6.191 12.640 1.0690 2.0514 1.0674 +63706TIP3 H2 1182 11.365 6.248 12.779 -1.5767 -1.3653 2.3039 +63707TIP3 OH2 1183 1.303 6.460 8.703 -0.6077 -0.5771 -0.2592 +63707TIP3 H1 1184 1.239 6.390 8.712 -0.2818 -1.1263 -1.7855 +63707TIP3 H2 1185 1.320 6.465 8.609 3.1936 -1.9845 0.1605 +63708TIP3 OH2 1186 9.597 6.401 11.699 -0.2032 0.0545 -0.2344 +63708TIP3 H1 1187 9.504 6.407 11.720 -0.5502 0.1827 -1.7411 +63708TIP3 H2 1188 9.630 6.332 11.757 -1.1260 0.3135 0.6282 +63709TIP3 OH2 1189 1.010 6.608 14.284 0.2415 0.7033 0.4522 +63709TIP3 H1 1190 0.945 6.594 14.215 -1.1309 0.2456 1.7670 +63709TIP3 H2 1191 1.045 6.695 14.267 0.9593 0.0671 -1.5919 +63710TIP3 OH2 1192 3.888 8.702 15.449 -0.0884 -0.5994 -0.3212 +63710TIP3 H1 1193 3.938 8.750 15.383 2.1838 -0.4065 1.4125 +63710TIP3 H2 1194 3.825 8.765 15.483 0.3000 0.0025 -0.6961 +63711TIP3 OH2 1195 9.191 0.194 12.826 -0.5055 -0.5139 0.2578 +63711TIP3 H1 1196 9.163 0.147 12.905 1.4250 0.1697 1.4085 +63711TIP3 H2 1197 9.109 0.223 12.786 -1.5873 -1.9033 1.3518 +63712TIP3 OH2 1198 0.933 2.180 14.812 -0.0917 0.4137 0.1235 +63712TIP3 H1 1199 0.983 2.107 14.847 1.2562 1.4439 0.4668 +63712TIP3 H2 1200 0.847 2.174 14.853 0.3294 -0.4034 0.9037 +63713TIP3 OH2 1201 6.484 9.648 12.464 0.4321 0.3875 -0.0739 +63713TIP3 H1 1202 6.536 9.596 12.525 0.8118 0.7918 -0.0487 +63713TIP3 H2 1203 6.437 9.710 12.519 -0.0150 0.0755 -0.1048 +63714TIP3 OH2 1204 2.943 10.535 11.445 0.5885 -0.3827 -0.0859 +63714TIP3 H1 1205 2.914 10.447 11.467 1.4001 -0.7705 -0.5442 +63714TIP3 H2 1206 2.867 10.591 11.465 0.3520 -1.0625 1.0092 +63715TIP3 OH2 1207 5.822 4.464 10.572 -0.3250 -0.3438 0.3600 +63715TIP3 H1 1208 5.821 4.557 10.552 -0.3806 -0.1691 1.1485 +63715TIP3 H2 1209 5.914 4.445 10.593 -0.1988 -0.6042 -0.3981 +63716TIP3 OH2 1210 2.926 3.311 10.351 -0.0907 0.4868 0.6659 +63716TIP3 H1 1211 2.968 3.294 10.267 1.0999 1.4584 1.0413 +63716TIP3 H2 1212 2.842 3.350 10.329 0.6072 1.6279 -0.0880 +63717TIP3 OH2 1213 1.750 7.007 11.428 0.3239 0.2428 -0.8916 +63717TIP3 H1 1214 1.781 7.017 11.337 1.4454 0.2676 -0.5229 +63717TIP3 H2 1215 1.793 6.927 11.459 -0.3027 0.0675 -0.4755 +63718TIP3 OH2 1216 4.456 8.868 11.743 0.4060 0.7277 -0.3313 +63718TIP3 H1 1217 4.376 8.874 11.691 0.1629 1.2842 0.0936 +63718TIP3 H2 1218 4.477 8.774 11.743 -0.2917 0.5599 -0.3743 +63719TIP3 OH2 1219 5.682 6.024 11.724 -0.2424 0.2816 0.0515 +63719TIP3 H1 1220 5.673 5.947 11.668 -0.9555 0.3410 0.0770 +63719TIP3 H2 1221 5.727 5.992 11.802 -1.2443 -0.2914 0.4147 +63720TIP3 OH2 1222 5.189 8.375 13.948 0.2931 -0.1689 -0.0905 +63720TIP3 H1 1223 5.260 8.432 13.976 -0.9049 0.8530 1.0042 +63720TIP3 H2 1224 5.224 8.329 13.871 1.3656 1.8824 -0.9143 +63721TIP3 OH2 1225 11.445 6.456 12.480 -0.1724 0.0480 0.4553 +63721TIP3 H1 1226 11.470 6.455 12.572 -0.6843 2.9103 0.7270 +63721TIP3 H2 1227 11.514 6.507 12.437 -0.9209 0.3980 -0.3660 +63722TIP3 OH2 1228 9.978 7.150 8.316 -0.2220 -0.2477 -0.1806 +63722TIP3 H1 1229 10.012 7.062 8.297 0.4932 0.2083 -1.0763 +63722TIP3 H2 1230 10.006 7.203 8.241 -0.3247 0.8399 0.5348 +63723TIP3 OH2 1231 5.018 7.753 13.230 -0.1781 -0.0957 0.4696 +63723TIP3 H1 1232 5.039 7.660 13.235 -0.8117 -0.2753 0.0240 +63723TIP3 H2 1233 5.059 7.782 13.148 -0.2724 -0.0668 0.4320 +63724TIP3 OH2 1234 7.993 5.542 12.287 -0.4135 -0.5128 -0.2909 +63724TIP3 H1 1235 7.961 5.484 12.218 0.0328 -0.3091 -0.6756 +63724TIP3 H2 1236 7.914 5.585 12.320 -0.5123 0.3412 -1.5522 +63725TIP3 OH2 1237 8.395 10.945 11.663 -0.0171 -0.0901 0.2164 +63725TIP3 H1 1238 8.302 10.941 11.639 -0.3359 0.6830 1.2514 +63725TIP3 H2 1239 8.396 10.989 11.748 1.1802 -1.3328 0.8850 +63726TIP3 OH2 1240 0.401 9.636 11.734 0.3668 0.2288 0.8072 +63726TIP3 H1 1241 0.350 9.717 11.730 0.8590 0.5273 -2.1934 +63726TIP3 H2 1242 0.336 9.566 11.741 -0.1937 0.7934 1.2896 +63727TIP3 OH2 1243 10.517 6.484 12.281 -0.3172 0.1995 -0.1222 +63727TIP3 H1 1244 10.433 6.494 12.325 -0.8553 0.4191 -1.1561 +63727TIP3 H2 1245 10.536 6.391 12.286 -0.6869 0.1311 0.0015 +63728TIP3 OH2 1246 6.392 3.378 8.485 0.8163 0.0701 -0.2211 +63728TIP3 H1 1247 6.454 3.447 8.510 1.7621 -0.6637 -0.4757 +63728TIP3 H2 1248 6.359 3.345 8.569 0.9477 0.3044 -0.0745 +63729TIP3 OH2 1249 7.191 3.038 11.598 -0.4568 -0.0784 -0.0383 +63729TIP3 H1 1250 7.138 3.083 11.531 -0.7417 0.0752 0.2865 +63729TIP3 H2 1251 7.277 3.026 11.557 -0.1702 1.3655 0.1107 +63730TIP3 OH2 1252 7.760 0.652 15.349 0.3747 -0.5579 0.4086 +63730TIP3 H1 1253 7.855 0.656 15.352 0.5226 1.3161 -2.5213 +63730TIP3 H2 1254 7.731 0.721 15.409 0.7171 -2.0155 2.3563 +63731TIP3 OH2 1255 6.902 7.157 12.645 -0.6784 0.0858 -0.0815 +63731TIP3 H1 1256 6.958 7.167 12.568 1.8068 -0.8607 1.4791 +63731TIP3 H2 1257 6.908 7.064 12.666 -1.1508 0.3664 1.3501 +63732TIP3 OH2 1258 8.787 7.890 7.869 -0.1791 -0.1160 0.0394 +63732TIP3 H1 1259 8.865 7.876 7.816 -0.0684 -0.3992 0.2706 +63732TIP3 H2 1260 8.816 7.876 7.959 -0.3245 0.5162 0.1900 +63733TIP3 OH2 1261 10.072 6.986 13.767 -0.1143 0.1144 -0.0006 +63733TIP3 H1 1262 10.110 6.999 13.854 0.9565 -2.7843 0.0736 +63733TIP3 H2 1263 10.142 7.011 13.707 -0.4724 1.0763 -0.0314 +63734TIP3 OH2 1264 10.235 5.672 7.629 0.5639 -0.5181 0.1923 +63734TIP3 H1 1265 10.306 5.736 7.616 -0.1783 -0.1315 -2.5007 +63734TIP3 H2 1266 10.279 5.587 7.622 0.8658 -0.2839 -0.9207 +63735TIP3 OH2 1267 10.059 10.876 10.889 -0.3415 0.0460 -0.1748 +63735TIP3 H1 1268 10.154 10.884 10.894 -0.3286 -0.2189 -0.0159 +63735TIP3 H2 1269 10.040 10.861 10.796 -0.2367 0.2104 -0.2227 +63736TIP3 OH2 1270 9.187 5.319 11.681 0.2358 -0.2074 -0.1679 +63736TIP3 H1 1271 9.198 5.403 11.635 -0.0783 -0.1025 -0.0564 +63736TIP3 H2 1272 9.176 5.344 11.773 -0.8054 -0.3021 -0.2561 +63737TIP3 OH2 1273 2.893 10.717 14.293 -0.2946 -0.4110 -0.3224 +63737TIP3 H1 1274 2.830 10.671 14.348 0.4112 1.1027 1.9275 +63737TIP3 H2 1275 2.950 10.649 14.259 -1.0623 -1.4630 0.4249 +63738TIP3 OH2 1276 6.040 2.380 10.593 0.0090 0.2232 -0.0692 +63738TIP3 H1 1277 6.108 2.395 10.527 0.2524 1.7538 0.5052 +63738TIP3 H2 1278 5.986 2.459 10.591 -0.1896 0.1426 1.3118 +63739TIP3 OH2 1279 6.626 3.950 13.863 -0.1762 0.2146 -0.5818 +63739TIP3 H1 1280 6.610 3.856 13.859 -1.0147 0.3803 -3.3316 +63739TIP3 H2 1281 6.676 3.969 13.784 1.9138 1.8165 0.9888 +63740TIP3 OH2 1282 2.392 3.789 9.764 0.4156 -0.3402 0.4402 +63740TIP3 H1 1283 2.350 3.820 9.844 -2.2547 1.1717 -1.3878 +63740TIP3 H2 1284 2.479 3.830 9.764 0.0505 0.4767 2.0363 +63741TIP3 OH2 1285 6.274 5.682 16.173 -0.2494 -0.2294 -0.2993 +63741TIP3 H1 1286 6.227 5.701 16.092 -2.0057 0.3049 0.7971 +63741TIP3 H2 1287 6.235 5.741 16.238 0.2273 -1.5244 1.2264 +63742TIP3 OH2 1288 7.905 5.228 14.293 -0.1146 -0.6637 0.0853 +63742TIP3 H1 1289 7.889 5.184 14.210 0.0416 0.0184 -0.3180 +63742TIP3 H2 1290 7.993 5.265 14.284 0.6558 -2.1026 1.2495 +63743TIP3 OH2 1291 1.202 11.094 10.666 0.5047 -0.4459 -0.5552 +63743TIP3 H1 1292 1.216 11.184 10.695 -0.2427 -0.4253 -0.2222 +63743TIP3 H2 1293 1.280 11.072 10.615 -0.3340 1.2060 -2.6900 +63744TIP3 OH2 1294 9.821 1.794 13.582 0.0805 -0.3141 0.3726 +63744TIP3 H1 1295 9.900 1.788 13.528 -1.3522 -0.7984 -1.8103 +63744TIP3 H2 1296 9.850 1.772 13.670 1.8168 -3.8234 -0.8789 +63745TIP3 OH2 1297 7.470 0.434 10.293 0.1677 -0.2498 0.3519 +63745TIP3 H1 1298 7.411 0.494 10.338 1.5116 0.2796 1.5076 +63745TIP3 H2 1299 7.427 0.415 10.210 -1.2100 0.7657 0.7975 +63746TIP3 OH2 1300 7.590 9.093 9.352 0.2674 -0.3747 -0.0423 +63746TIP3 H1 1301 7.586 9.132 9.439 -0.2856 -1.4557 0.4448 +63746TIP3 H2 1302 7.501 9.103 9.317 0.7122 0.8680 -0.8716 +63747TIP3 OH2 1303 2.933 9.288 13.762 -0.3816 -0.3941 -0.2442 +63747TIP3 H1 1304 2.966 9.262 13.676 0.1684 -0.8630 0.1012 +63747TIP3 H2 1305 2.852 9.336 13.743 0.0331 0.0128 -1.0581 +63748TIP3 OH2 1306 4.585 4.356 11.640 -0.1775 -0.1963 -0.3314 +63748TIP3 H1 1307 4.630 4.441 11.640 -0.4935 0.0952 2.7988 +63748TIP3 H2 1308 4.655 4.292 11.650 -0.1360 0.0118 0.9443 +63749TIP3 OH2 1309 6.121 1.821 14.242 -0.5133 0.2683 0.1795 +63749TIP3 H1 1310 6.072 1.753 14.196 -1.0796 -1.5165 3.1091 +63749TIP3 H2 1311 6.054 1.879 14.278 -0.0364 2.4238 -2.1620 +63750TIP3 OH2 1312 3.117 7.329 9.961 -0.4141 -0.0646 0.2452 +63750TIP3 H1 1313 3.205 7.293 9.972 -0.3599 0.6434 2.7729 +63750TIP3 H2 1314 3.060 7.270 10.009 -1.3372 -0.4190 -1.2201 +63751TIP3 OH2 1315 6.050 10.448 11.081 0.6481 0.1247 -0.1351 +63751TIP3 H1 1316 6.067 10.445 10.987 1.1197 0.8261 -0.0736 +63751TIP3 H2 1317 6.111 10.384 11.119 0.8467 0.2499 -0.2459 +63752TIP3 OH2 1318 0.082 6.207 8.747 -0.1413 -0.3334 0.4388 +63752TIP3 H1 1319 0.041 6.131 8.789 -0.0772 0.5973 2.2910 +63752TIP3 H2 1320 0.029 6.282 8.774 2.4693 0.8948 2.6830 +63753TIP3 OH2 1321 0.403 1.354 11.928 -0.6376 0.4367 -0.1780 +63753TIP3 H1 1322 0.412 1.362 11.833 -0.8887 1.7078 -0.1039 +63753TIP3 H2 1323 0.349 1.429 11.954 0.5243 0.8636 1.1164 +63754TIP3 OH2 1324 3.237 8.241 13.688 0.1640 0.6302 0.2973 +63754TIP3 H1 1325 3.289 8.167 13.657 -1.6381 -0.5795 -0.0271 +63754TIP3 H2 1326 3.164 8.201 13.735 0.0455 2.2905 1.6142 +63755TIP3 OH2 1327 3.486 0.717 14.129 0.1455 -0.6823 0.1262 +63755TIP3 H1 1328 3.415 0.659 14.102 -1.9755 -0.0312 3.7265 +63755TIP3 H2 1329 3.455 0.805 14.108 -0.5013 -0.3476 2.2519 +63756TIP3 OH2 1330 0.725 7.335 9.133 -0.4129 0.2752 0.2934 +63756TIP3 H1 1331 0.753 7.397 9.065 0.0014 0.2399 0.4283 +63756TIP3 H2 1332 0.661 7.383 9.185 -2.0978 -0.2672 -1.1815 +63757TIP3 OH2 1333 3.021 2.272 12.969 0.5037 -0.6723 0.7122 +63757TIP3 H1 1334 3.000 2.227 13.051 -0.4579 -0.2455 0.7128 +63757TIP3 H2 1335 2.941 2.263 12.916 0.7552 -0.0615 0.2253 +63758TIP3 OH2 1336 6.190 2.525 10.351 0.0469 0.1216 -0.0503 +63758TIP3 H1 1337 6.214 2.526 10.259 -1.0753 0.8601 -0.3523 +63758TIP3 H2 1338 6.139 2.605 10.364 -0.8472 -0.5721 0.9124 +63759TIP3 OH2 1339 4.324 6.449 11.498 -0.0537 0.0585 0.2709 +63759TIP3 H1 1340 4.278 6.481 11.576 -0.7733 1.2029 -0.5830 +63759TIP3 H2 1341 4.378 6.377 11.529 -1.3001 -0.3380 1.5849 +63760TIP3 OH2 1342 0.269 3.967 12.852 0.2568 0.4594 0.2003 +63760TIP3 H1 1343 0.212 3.935 12.781 1.0106 0.8944 -0.6088 +63760TIP3 H2 1344 0.277 3.891 12.911 -1.7283 0.5860 0.7352 +63761TIP3 OH2 1345 6.173 7.554 12.753 0.4246 0.0208 -0.3390 +63761TIP3 H1 1346 6.231 7.478 12.742 0.5085 -0.0160 0.3074 +63761TIP3 H2 1347 6.127 7.537 12.835 -1.2346 -0.4144 -1.3226 +63762TIP3 OH2 1348 10.030 4.397 11.435 -0.2566 -0.3706 -0.0327 +63762TIP3 H1 1349 10.030 4.491 11.416 1.3625 -0.6135 -1.4492 +63762TIP3 H2 1350 9.937 4.375 11.447 -0.7890 1.1082 -1.2091 +63763TIP3 OH2 1351 0.899 0.822 11.130 -0.0309 -0.1148 -0.2137 +63763TIP3 H1 1352 0.905 0.747 11.071 -0.0605 1.4804 -2.3634 +63763TIP3 H2 1353 0.806 0.826 11.155 0.2903 -1.8014 1.3693 +63764TIP3 OH2 1354 7.071 6.815 11.915 -0.8665 0.0111 0.0119 +63764TIP3 H1 1355 7.162 6.796 11.892 -0.0772 2.0673 1.1726 +63764TIP3 H2 1356 7.066 6.800 12.009 -1.9176 -0.6553 -0.1321 +63765TIP3 OH2 1357 3.663 4.436 14.815 0.1446 -0.7850 0.3129 +63765TIP3 H1 1358 3.683 4.503 14.749 2.1114 -1.0602 0.5676 +63765TIP3 H2 1359 3.620 4.485 14.885 -0.4853 -0.1961 -0.4606 +63766TIP3 OH2 1360 10.854 2.768 14.325 0.0051 -0.2828 -0.2686 +63766TIP3 H1 1361 10.945 2.776 14.298 -0.1288 0.3069 -0.5652 +63766TIP3 H2 1362 10.821 2.858 14.327 -0.5290 -0.4759 -0.0233 +63767TIP3 OH2 1363 4.258 5.310 10.655 0.3570 -0.1798 0.3122 +63767TIP3 H1 1364 4.337 5.267 10.621 -0.1455 -1.2667 0.4917 +63767TIP3 H2 1365 4.197 5.308 10.582 0.1685 -0.1907 0.4712 +63768TIP3 OH2 1366 10.562 10.838 9.569 -0.5848 0.1857 0.0366 +63768TIP3 H1 1367 10.539 10.909 9.628 -0.1347 -0.4815 1.0540 +63768TIP3 H2 1368 10.489 10.833 9.507 -2.6257 -1.0418 2.3647 +63769TIP3 OH2 1369 6.707 8.915 10.482 0.2632 -0.5088 0.2089 +63769TIP3 H1 1370 6.722 8.833 10.434 1.0571 -0.1919 -0.0968 +63769TIP3 H2 1371 6.614 8.931 10.472 0.2580 -0.9078 -0.4981 +63770TIP3 OH2 1372 3.432 2.601 7.708 -0.8732 -0.2615 0.6173 +63770TIP3 H1 1373 3.426 2.508 7.686 -0.5468 0.3917 -2.8147 +63770TIP3 H2 1374 3.446 2.645 7.624 0.3683 2.7999 2.2485 +63771TIP3 OH2 1375 8.445 1.892 11.421 0.2978 0.2291 -0.3853 +63771TIP3 H1 1376 8.366 1.841 11.440 0.5043 0.0186 -0.0797 +63771TIP3 H2 1377 8.469 1.869 11.332 -0.8309 1.4117 -1.0333 +63772TIP3 OH2 1378 8.593 10.515 10.957 -0.3220 0.0573 -0.1116 +63772TIP3 H1 1379 8.559 10.491 10.871 -0.0800 -0.6830 -0.0058 +63772TIP3 H2 1380 8.672 10.567 10.938 0.3236 -0.9814 -0.3401 +63773TIP3 OH2 1381 9.048 8.204 10.625 0.1133 -0.2543 0.0799 +63773TIP3 H1 1382 9.121 8.151 10.594 1.4806 1.2045 0.6619 +63773TIP3 H2 1383 8.973 8.174 10.574 1.1205 -1.7585 -0.5754 +63774TIP3 OH2 1384 1.767 2.973 12.503 -0.8787 0.3335 -0.2413 +63774TIP3 H1 1385 1.681 2.932 12.488 -0.5908 -0.6297 0.6185 +63774TIP3 H2 1386 1.800 2.992 12.415 -1.4521 -0.4036 -0.6313 +63775TIP3 OH2 1387 2.327 8.806 7.512 0.1842 0.2813 0.1436 +63775TIP3 H1 1388 2.337 8.767 7.426 -3.8170 1.3773 -1.0459 +63775TIP3 H2 1389 2.339 8.733 7.573 -0.9248 -1.4625 -1.6075 +63776TIP3 OH2 1390 9.736 3.253 12.236 0.4944 -0.1981 -0.2375 +63776TIP3 H1 1391 9.660 3.199 12.258 0.6663 -0.7589 -0.9603 +63776TIP3 H2 1392 9.804 3.224 12.297 0.9145 -1.6168 -1.3026 +63777TIP3 OH2 1393 3.646 0.556 14.345 0.1835 -0.0573 -0.3114 +63777TIP3 H1 1394 3.708 0.516 14.284 0.4624 0.8804 -0.6515 +63777TIP3 H2 1395 3.646 0.649 14.322 -0.4721 0.1399 0.4537 +63778TIP3 OH2 1396 3.315 10.496 11.598 0.0422 -0.6094 0.0943 +63778TIP3 H1 1397 3.278 10.534 11.677 1.8303 -1.0135 1.1830 +63778TIP3 H2 1398 3.331 10.570 11.540 1.6159 0.1017 1.3831 +63779TIP3 OH2 1399 9.886 0.861 14.282 -0.2120 0.1054 -0.9604 +63779TIP3 H1 1400 9.924 0.824 14.202 -1.9022 -0.4718 -1.5416 +63779TIP3 H2 1401 9.827 0.793 14.314 0.3071 0.3973 0.7153 +63780TIP3 OH2 1402 5.416 4.030 9.940 -0.5078 -0.1536 0.9775 +63780TIP3 H1 1403 5.394 4.119 9.968 0.7755 0.5060 -0.0119 +63780TIP3 H2 1404 5.334 3.996 9.904 -0.9758 0.6786 1.2146 +63781TIP3 OH2 1405 10.808 8.624 14.036 -0.2000 -0.1693 0.0412 +63781TIP3 H1 1406 10.823 8.719 14.030 1.2864 -0.3395 0.6405 +63781TIP3 H2 1407 10.713 8.615 14.036 -0.3790 1.1932 -1.8591 +63782TIP3 OH2 1408 0.488 7.467 14.438 -0.5420 0.6949 -0.2266 +63782TIP3 H1 1409 0.559 7.488 14.499 -0.5829 1.9503 -0.5745 +63782TIP3 H2 1410 0.528 7.480 14.351 -0.9725 0.6196 -0.4379 +63783TIP3 OH2 1411 2.229 3.457 12.380 -0.0968 -0.1311 -0.0488 +63783TIP3 H1 1412 2.257 3.375 12.339 -2.3693 -0.6470 -0.7400 +63783TIP3 H2 1413 2.290 3.471 12.453 2.4241 -0.6033 -1.9506 +63784TIP3 OH2 1414 6.122 10.609 7.293 -0.0094 -0.3828 -0.2092 +63784TIP3 H1 1415 6.032 10.640 7.282 -0.1167 -1.2884 -2.5038 +63784TIP3 H2 1416 6.145 10.572 7.208 1.6249 -2.5722 1.0753 +63785TIP3 OH2 1417 4.036 9.086 14.684 -0.6941 0.0843 0.1794 +63785TIP3 H1 1418 4.072 9.122 14.765 -0.9068 -1.3662 0.9413 +63785TIP3 H2 1419 4.002 9.163 14.638 0.5561 1.0915 0.8614 +63786TIP3 OH2 1420 0.474 7.768 13.586 -0.3243 0.2010 -0.2164 +63786TIP3 H1 1421 0.379 7.753 13.592 -0.3781 1.0749 2.0882 +63786TIP3 H2 1422 0.488 7.850 13.634 1.9606 -1.6610 2.6188 +63787TIP3 OH2 1423 6.371 4.191 13.755 -0.7158 -0.1056 0.0549 +63787TIP3 H1 1424 6.342 4.144 13.833 -1.3316 -0.9086 -0.6462 +63787TIP3 H2 1425 6.460 4.220 13.776 -0.3147 -1.5983 0.4903 +63788TIP3 OH2 1426 0.854 9.606 8.038 0.2437 -0.0740 -0.2580 +63788TIP3 H1 1427 0.840 9.596 7.944 -2.1490 -1.6914 0.2001 +63788TIP3 H2 1428 0.949 9.618 8.047 0.6227 -0.6966 -2.7830 +63789TIP3 OH2 1429 8.687 7.804 9.214 -0.4303 -0.1804 0.5126 +63789TIP3 H1 1430 8.645 7.864 9.276 -0.2111 -0.9730 1.4581 +63789TIP3 H2 1431 8.774 7.789 9.251 -0.0983 -0.2467 -0.2801 +63790TIP3 OH2 1432 11.146 9.626 9.272 -0.3668 0.2675 -0.2191 +63790TIP3 H1 1433 11.073 9.686 9.260 -0.0911 1.0386 1.6355 +63790TIP3 H2 1434 11.146 9.606 9.366 0.4505 -1.4861 -0.5430 +63791TIP3 OH2 1435 6.949 6.949 15.025 0.7791 -0.1925 -0.5789 +63791TIP3 H1 1436 6.950 6.857 14.997 0.5258 -0.6731 0.9146 +63791TIP3 H2 1437 6.871 6.986 14.984 0.5484 -0.8059 -0.7046 +63792TIP3 OH2 1438 4.782 1.405 13.275 -0.3982 0.2459 0.3169 +63792TIP3 H1 1439 4.719 1.474 13.295 -1.0752 -0.5576 1.0770 +63792TIP3 H2 1440 4.833 1.395 13.355 0.0070 0.1924 0.0509 +63793TIP3 OH2 1441 0.418 6.507 13.282 0.3093 0.1394 0.2746 +63793TIP3 H1 1442 0.457 6.516 13.369 0.0309 0.7471 0.3383 +63793TIP3 H2 1443 0.329 6.540 13.293 0.6897 1.4696 -0.5608 +63794TIP3 OH2 1444 6.117 4.987 9.236 -0.4838 0.2498 0.0189 +63794TIP3 H1 1445 6.081 4.898 9.237 0.7970 -0.3026 0.7896 +63794TIP3 H2 1446 6.176 4.987 9.160 -0.6060 0.4893 -0.0743 +63795TIP3 OH2 1447 10.017 9.751 9.731 -0.4570 0.8261 0.0545 +63795TIP3 H1 1448 10.068 9.785 9.805 1.6331 -0.9939 -0.4347 +63795TIP3 H2 1449 9.978 9.670 9.764 0.1214 0.2385 -0.6487 +63796TIP3 OH2 1450 4.303 0.019 7.433 -0.4188 -0.1264 -0.2595 +63796TIP3 H1 1451 4.271 -0.048 7.373 -0.4945 -0.5646 0.2561 +63796TIP3 H2 1452 4.224 0.051 7.477 -0.1716 -1.4858 1.2977 +63797TIP3 OH2 1453 3.330 11.561 12.621 -0.2287 -0.5268 0.2636 +63797TIP3 H1 1454 3.239 11.531 12.628 -0.2857 -0.3734 0.1835 +63797TIP3 H2 1455 3.363 11.517 12.542 -0.6993 0.6069 -0.5834 +63798TIP3 OH2 1456 9.240 5.128 14.522 0.0618 0.6216 -0.4042 +63798TIP3 H1 1457 9.270 5.113 14.433 -0.3021 0.5998 -0.5240 +63798TIP3 H2 1458 9.163 5.184 14.513 -1.3258 -1.1596 -0.2787 +63799TIP3 OH2 1459 10.139 1.817 11.575 0.2257 -0.1030 -0.1585 +63799TIP3 H1 1460 10.141 1.791 11.483 0.2336 1.5048 -0.6283 +63799TIP3 H2 1461 10.050 1.849 11.589 -0.3761 -2.0547 0.9340 +63800TIP3 OH2 1462 9.587 0.622 11.149 -0.1063 -0.1696 0.0127 +63800TIP3 H1 1463 9.651 0.572 11.099 -1.0868 -0.0012 -1.4602 +63800TIP3 H2 1464 9.639 0.668 11.215 0.9794 -1.9593 0.4589 +63801TIP3 OH2 1465 8.271 0.289 8.974 0.2040 0.6031 -0.0767 +63801TIP3 H1 1466 8.341 0.345 8.939 -0.0880 2.3145 1.8730 +63801TIP3 H2 1467 8.196 0.306 8.917 0.1020 2.3241 0.5053 +63802TIP3 OH2 1468 11.077 9.027 8.373 0.7714 0.5406 0.0054 +63802TIP3 H1 1469 11.003 9.062 8.324 -1.4375 -1.2681 1.8069 +63802TIP3 H2 1470 11.092 9.092 8.443 -1.5861 -0.6501 1.7678 +63803TIP3 OH2 1471 3.370 6.504 12.900 0.1462 -0.1646 -0.0758 +63803TIP3 H1 1472 3.389 6.578 12.957 -0.2817 -0.5657 0.5920 +63803TIP3 H2 1473 3.277 6.513 12.877 0.0033 -0.6711 0.2777 +63804TIP3 OH2 1474 0.450 11.425 11.564 -0.5032 0.2627 -0.0810 +63804TIP3 H1 1475 0.387 11.381 11.506 0.4024 0.7772 -1.5035 +63804TIP3 H2 1476 0.426 11.518 11.559 -0.0648 0.3783 -0.0819 +63805TIP3 OH2 1477 8.691 9.815 13.841 -0.1794 0.2024 0.3363 +63805TIP3 H1 1478 8.605 9.828 13.801 0.2893 0.9647 -0.4543 +63805TIP3 H2 1479 8.753 9.833 13.771 0.6540 0.6136 1.1575 +63806TIP3 OH2 1480 9.159 10.997 8.123 0.3123 -0.1761 -0.5949 +63806TIP3 H1 1481 9.142 10.905 8.145 0.4497 -0.4460 -1.5732 +63806TIP3 H2 1482 9.170 10.997 8.028 -0.5303 0.9861 -0.7184 +63807TIP3 OH2 1483 11.555 3.256 14.444 0.4085 -0.0780 -0.1751 +63807TIP3 H1 1484 11.551 3.165 14.417 1.2628 0.4204 -2.1751 +63807TIP3 H2 1485 11.464 3.280 14.462 0.1827 -1.3114 0.3997 +63808TIP3 OH2 1486 10.657 0.199 15.142 0.0846 0.4316 -0.0216 +63808TIP3 H1 1487 10.694 0.111 15.145 -0.9897 -0.0544 -0.3247 +63808TIP3 H2 1488 10.582 0.195 15.202 0.5614 1.4165 0.6670 +63809TIP3 OH2 1489 1.615 2.158 11.507 -0.2337 0.1894 -0.7683 +63809TIP3 H1 1490 1.652 2.156 11.595 0.0299 -0.2748 -0.8871 +63809TIP3 H2 1491 1.533 2.206 11.516 -0.5942 -0.5246 -0.1156 +63810TIP3 OH2 1492 10.137 1.988 9.092 -0.2322 -0.5125 -0.1725 +63810TIP3 H1 1493 10.062 2.042 9.116 -0.4417 -1.1111 0.5485 +63810TIP3 H2 1494 10.106 1.933 9.020 -0.0240 0.2978 -0.8992 +63811TIP3 OH2 1495 9.932 4.454 14.538 0.5412 0.1721 0.1352 +63811TIP3 H1 1496 9.883 4.378 14.568 1.5825 -0.0855 1.2518 +63811TIP3 H2 1497 9.968 4.428 14.453 0.4848 -0.3917 0.2846 +63812TIP3 OH2 1498 0.715 11.056 13.048 0.2834 0.5466 -0.4871 +63812TIP3 H1 1499 0.666 11.024 13.124 -0.2602 -0.0554 -1.0751 +63812TIP3 H2 1500 0.733 11.147 13.068 -1.0740 0.7848 -0.2348 +63813TIP3 OH2 1501 10.549 10.258 10.642 0.2719 0.0805 1.0024 +63813TIP3 H1 1502 10.576 10.322 10.707 0.9496 0.3754 0.4444 +63813TIP3 H2 1503 10.479 10.301 10.592 1.1872 0.6537 0.1928 +63814TIP3 OH2 1504 7.445 9.461 8.280 0.0760 1.0796 0.3715 +63814TIP3 H1 1505 7.479 9.378 8.246 1.7207 2.1548 -0.7962 +63814TIP3 H2 1506 7.407 9.439 8.365 3.2631 -0.4336 1.6014 +63815TIP3 OH2 1507 7.514 2.424 12.101 0.0244 -0.1641 -0.0033 +63815TIP3 H1 1508 7.561 2.503 12.074 0.7857 -0.6928 -0.2466 +63815TIP3 H2 1509 7.479 2.388 12.019 -1.2627 0.4836 0.2207 +63816TIP3 OH2 1510 1.022 10.941 8.463 -0.0597 -0.2054 -1.1565 +63816TIP3 H1 1511 0.952 10.951 8.527 -0.1638 2.0250 -1.5337 +63816TIP3 H2 1512 0.979 10.948 8.378 0.3035 -1.4399 -1.4637 +63817TIP3 OH2 1513 8.011 5.451 10.223 0.2419 -0.3475 -0.2092 +63817TIP3 H1 1514 7.933 5.395 10.219 0.3440 -0.6048 0.9201 +63817TIP3 H2 1515 8.017 5.476 10.315 0.1657 1.5956 -0.6860 +63818TIP3 OH2 1516 11.500 9.778 11.433 0.1660 -0.4737 0.8474 +63818TIP3 H1 1517 11.442 9.837 11.384 0.1241 -1.6332 -0.5563 +63818TIP3 H2 1518 11.475 9.790 11.524 2.1209 3.8726 1.0517 +63819TIP3 OH2 1519 1.647 9.137 10.842 0.1147 -0.0949 -0.4456 +63819TIP3 H1 1520 1.564 9.145 10.794 -0.0744 -0.5481 -0.2029 +63819TIP3 H2 1521 1.694 9.067 10.797 -0.5014 -1.2544 0.6210 +63820TIP3 OH2 1522 7.327 9.072 15.053 0.6460 0.5261 0.0706 +63820TIP3 H1 1523 7.287 8.991 15.023 0.5419 0.2054 1.0176 +63820TIP3 H2 1524 7.375 9.106 14.977 -1.8530 1.2495 -1.3082 +63821TIP3 OH2 1525 1.126 9.462 12.477 0.4130 0.2747 0.0598 +63821TIP3 H1 1526 1.069 9.527 12.436 0.7699 0.4894 -0.1027 +63821TIP3 H2 1527 1.160 9.507 12.554 1.3792 0.6129 -0.5470 +63822TIP3 OH2 1528 9.728 5.880 12.628 -0.1229 0.1622 0.2169 +63822TIP3 H1 1529 9.662 5.858 12.695 0.8027 -0.8169 0.8406 +63822TIP3 H2 1530 9.772 5.797 12.610 0.1616 0.5751 -1.0569 +63823TIP3 OH2 1531 4.095 4.012 14.902 0.1540 0.4395 0.0792 +63823TIP3 H1 1532 4.176 4.057 14.879 -1.1250 2.3900 -0.9399 +63823TIP3 H2 1533 4.026 4.078 14.888 -1.5639 -0.9390 1.4799 +63824TIP3 OH2 1534 10.377 0.425 8.027 -0.5265 0.7241 0.2194 +63824TIP3 H1 1535 10.465 0.392 8.042 -0.8917 0.5954 2.4581 +63824TIP3 H2 1536 10.332 0.413 8.111 -2.3948 1.6489 -0.5785 +63825TIP3 OH2 1537 5.005 4.053 14.124 -0.3000 0.6247 -0.6391 +63825TIP3 H1 1538 4.930 4.045 14.066 -0.4071 -2.2692 -0.2741 +63825TIP3 H2 1539 4.970 4.038 14.212 0.4431 1.0063 -0.2616 +63826TIP3 OH2 1540 8.108 11.174 10.279 -0.0025 -0.3093 -0.0320 +63826TIP3 H1 1541 8.041 11.242 10.292 -0.0754 -0.4487 0.3218 +63826TIP3 H2 1542 8.185 11.208 10.325 -0.1426 -0.6260 0.4311 +63827TIP3 OH2 1543 0.969 1.160 14.161 -0.0355 -0.0673 -0.1012 +63827TIP3 H1 1544 0.907 1.233 14.168 -1.2991 -0.9825 -1.3191 +63827TIP3 H2 1545 1.053 1.202 14.139 -0.2874 1.1506 1.1358 +63828TIP3 OH2 1546 5.029 11.477 7.971 -0.3865 0.4751 0.1158 +63828TIP3 H1 1547 4.953 11.514 8.016 -0.6264 1.1749 -0.8440 +63828TIP3 H2 1548 5.038 11.389 8.008 -2.8154 -0.3528 -1.0772 +63829TIP3 OH2 1549 7.612 0.931 13.591 0.1853 -0.1029 0.3156 +63829TIP3 H1 1550 7.578 0.851 13.550 0.6907 -0.6157 0.8631 +63829TIP3 H2 1551 7.585 1.002 13.533 -2.4337 -0.3799 1.0874 +63830TIP3 OH2 1552 2.318 6.751 14.807 -0.0568 -0.4487 0.4256 +63830TIP3 H1 1553 2.267 6.822 14.847 1.0226 0.8972 -0.4947 +63830TIP3 H2 1554 2.290 6.751 14.715 -0.9295 -2.0651 0.6492 +63831TIP3 OH2 1555 11.409 8.649 13.530 0.0934 0.9082 0.6974 +63831TIP3 H1 1556 11.329 8.651 13.477 0.1819 0.7964 0.5606 +63831TIP3 H2 1557 11.405 8.565 13.575 1.5656 -0.4518 -1.5160 +63832TIP3 OH2 1558 3.846 8.426 9.474 0.0379 -0.5227 0.0218 +63832TIP3 H1 1559 3.803 8.375 9.542 -0.1146 -0.9907 -0.4175 +63832TIP3 H2 1560 3.793 8.410 9.395 -0.3343 0.7355 -0.0075 +63833TIP3 OH2 1561 10.741 3.962 10.888 -1.0782 0.4647 0.3671 +63833TIP3 H1 1562 10.775 3.924 10.806 -1.5950 0.7405 0.0208 +63833TIP3 H2 1563 10.648 3.940 10.888 -1.0876 0.4868 0.8790 +63834TIP3 OH2 1564 5.558 9.452 9.250 -0.1346 -0.3909 -0.3406 +63834TIP3 H1 1565 5.493 9.441 9.319 -1.0311 -1.0081 -1.2518 +63834TIP3 H2 1566 5.640 9.423 9.289 -0.7462 -1.3441 0.2837 +63835TIP3 OH2 1567 5.105 6.995 15.097 0.0067 0.2837 -0.4044 +63835TIP3 H1 1568 5.122 7.088 15.082 -1.2598 0.6071 0.0352 +63835TIP3 H2 1569 5.102 6.986 15.192 -1.9774 0.2452 -0.4265 +63836TIP3 OH2 1570 2.591 8.809 12.286 0.2595 -0.1110 -1.0814 +63836TIP3 H1 1571 2.603 8.744 12.355 0.4922 0.3581 -0.6710 +63836TIP3 H2 1572 2.526 8.869 12.321 0.3532 0.1122 -1.2873 +63837TIP3 OH2 1573 8.649 7.846 13.746 -0.3350 -0.0637 0.0068 +63837TIP3 H1 1574 8.607 7.932 13.736 0.8634 0.3767 -1.7263 +63837TIP3 H2 1575 8.606 7.807 13.822 -1.0369 1.9931 0.7378 +63838TIP3 OH2 1576 1.147 7.720 8.471 -0.2769 0.0215 0.6796 +63838TIP3 H1 1577 1.165 7.629 8.447 -2.4308 -0.7668 1.8061 +63838TIP3 H2 1578 1.224 7.746 8.523 -0.0613 -1.4910 1.1834 +63839TIP3 OH2 1579 5.023 0.437 11.593 0.1188 -0.3182 -0.0667 +63839TIP3 H1 1580 4.928 0.439 11.602 0.0878 -2.0122 0.3914 +63839TIP3 H2 1581 5.039 0.440 11.499 -0.4201 -0.7716 -0.1748 +63840TIP3 OH2 1582 7.884 0.810 9.758 0.1377 -0.0739 -0.3666 +63840TIP3 H1 1583 7.824 0.750 9.713 -1.0916 0.6489 0.2553 +63840TIP3 H2 1584 7.849 0.817 9.847 1.7044 -0.3585 0.3015 +63841TIP3 OH2 1585 1.517 5.604 8.781 -0.1994 0.1671 0.0674 +63841TIP3 H1 1586 1.485 5.680 8.829 0.0261 -0.8273 1.8620 +63841TIP3 H2 1587 1.596 5.576 8.828 1.0943 0.1974 -1.9511 +63842TIP3 OH2 1588 9.787 7.862 12.582 -0.5872 -0.5134 0.6921 +63842TIP3 H1 1589 9.845 7.923 12.536 -0.8981 -0.5082 0.3076 +63842TIP3 H2 1590 9.789 7.783 12.529 0.3152 -1.0747 1.5225 +63843TIP3 OH2 1591 0.855 4.817 9.402 0.6054 0.1981 -0.0152 +63843TIP3 H1 1592 0.902 4.838 9.321 0.1195 -1.0991 -0.6538 +63843TIP3 H2 1593 0.924 4.792 9.463 0.9651 1.0465 -0.0601 +63844TIP3 OH2 1594 11.109 9.130 14.911 -0.4446 0.2282 0.1847 +63844TIP3 H1 1595 11.088 9.090 14.996 -0.7052 0.0902 0.0562 +63844TIP3 H2 1596 11.087 9.223 14.923 -1.2444 0.0666 0.0197 +63845TIP3 OH2 1597 4.330 4.317 10.956 0.4476 0.2925 -0.2192 +63845TIP3 H1 1598 4.242 4.302 10.922 0.4735 0.1335 -0.2188 +63845TIP3 H2 1599 4.321 4.309 11.051 0.3994 0.6141 -0.1965 +63846TIP3 OH2 1600 -0.009 1.035 11.032 0.0800 0.4894 0.8257 +63846TIP3 H1 1601 -0.027 0.943 11.055 0.6399 0.2169 0.2325 +63846TIP3 H2 1602 0.086 1.037 11.017 -0.2051 0.6963 -1.1601 +63847TIP3 OH2 1603 1.334 7.819 13.514 0.4281 -0.1665 0.6770 +63847TIP3 H1 1604 1.424 7.785 13.517 0.7756 0.6514 0.0109 +63847TIP3 H2 1605 1.334 7.882 13.441 -0.7179 -0.2331 0.5992 +63848TIP3 OH2 1606 1.081 3.744 11.413 0.4308 0.4410 -0.3473 +63848TIP3 H1 1607 1.048 3.781 11.495 2.4318 -1.2736 1.3477 +63848TIP3 H2 1608 1.096 3.652 11.433 0.1349 -0.2516 -2.9707 +63849TIP3 OH2 1609 0.438 3.573 12.432 0.5734 0.1912 -0.1572 +63849TIP3 H1 1610 0.494 3.545 12.504 -0.1060 -2.5541 -0.5734 +63849TIP3 H2 1611 0.479 3.536 12.354 0.3369 1.6298 -1.0071 +63850TIP3 OH2 1612 4.328 6.950 12.735 -0.3003 0.3545 -0.5727 +63850TIP3 H1 1613 4.334 6.926 12.828 0.1758 -2.2164 -1.1896 +63850TIP3 H2 1614 4.275 7.030 12.734 0.7570 1.1899 1.9868 +63851TIP3 OH2 1615 3.041 2.288 14.166 0.3998 0.5614 0.0197 +63851TIP3 H1 1616 2.977 2.307 14.235 1.6215 0.4816 1.2198 +63851TIP3 H2 1617 3.121 2.263 14.213 1.3062 0.5856 -1.4310 +63852TIP3 OH2 1618 8.393 7.389 11.956 -1.0036 -0.0363 -0.0191 +63852TIP3 H1 1619 8.305 7.405 11.989 -1.0238 -2.0227 1.0436 +63852TIP3 H2 1620 8.434 7.475 11.954 -3.1116 1.0218 -1.0942 +63853TIP3 OH2 1621 7.989 5.573 8.515 -0.5459 0.2944 0.3619 +63853TIP3 H1 1622 7.959 5.635 8.448 0.3941 0.3967 0.0274 +63853TIP3 H2 1623 7.917 5.570 8.578 -1.1428 0.7488 -0.2798 +63854TIP3 OH2 1624 3.318 3.850 13.870 -0.2917 0.2807 -0.1762 +63854TIP3 H1 1625 3.280 3.768 13.899 0.6937 0.2049 0.9774 +63854TIP3 H2 1626 3.413 3.837 13.880 0.1727 0.2233 -3.4959 +63855TIP3 OH2 1627 2.544 7.171 10.858 1.0398 -0.2940 -0.4612 +63855TIP3 H1 1628 2.602 7.099 10.836 0.8662 -0.4845 -0.3002 +63855TIP3 H2 1629 2.492 7.139 10.931 -0.6323 -0.8771 -1.8248 +63856TIP3 OH2 1630 1.037 3.924 11.016 -0.4998 0.1152 -0.2874 +63856TIP3 H1 1631 0.998 3.923 10.928 -0.3684 0.9686 -0.3705 +63856TIP3 H2 1632 0.967 3.895 11.074 -1.0798 0.9957 -0.5106 +63857TIP3 OH2 1633 7.552 7.747 9.140 0.1216 0.8259 0.9248 +63857TIP3 H1 1634 7.551 7.790 9.054 -0.1779 0.1603 0.5834 +63857TIP3 H2 1635 7.484 7.791 9.189 -1.1663 -0.1673 0.1001 +63858TIP3 OH2 1636 4.875 2.658 9.640 -0.2170 0.1918 -0.1086 +63858TIP3 H1 1637 4.959 2.635 9.600 0.2867 -0.7078 1.3947 +63858TIP3 H2 1638 4.823 2.578 9.635 -0.5502 0.3915 0.0686 +63859TIP3 OH2 1639 9.376 7.319 11.836 -0.4201 0.3770 0.3046 +63859TIP3 H1 1640 9.464 7.286 11.818 -1.0164 -0.5910 -0.9629 +63859TIP3 H2 1641 9.326 7.298 11.758 -1.6200 1.5516 0.7223 +63860TIP3 OH2 1642 2.275 9.203 12.151 0.6132 0.9445 -0.0473 +63860TIP3 H1 1643 2.214 9.129 12.152 0.7054 0.8331 1.5661 +63860TIP3 H2 1644 2.342 9.178 12.215 -0.1133 2.9957 1.6457 +63861TIP3 OH2 1645 4.689 8.993 11.753 0.9014 -0.4069 -0.9302 +63861TIP3 H1 1646 4.597 8.973 11.771 0.2360 2.1641 -1.1368 +63861TIP3 H2 1647 4.701 8.971 11.660 0.5360 -0.8329 -0.8792 +63862TIP3 OH2 1648 9.175 8.306 8.504 0.4208 -0.0209 0.0548 +63862TIP3 H1 1649 9.124 8.252 8.564 -0.8786 1.1204 0.0576 +63862TIP3 H2 1650 9.167 8.263 8.420 -0.3756 -0.0105 0.1107 +63863TIP3 OH2 1651 7.959 1.897 9.985 -0.4211 0.5660 0.4919 +63863TIP3 H1 1652 8.013 1.863 9.913 -1.2012 1.3737 -0.5040 +63863TIP3 H2 1653 7.983 1.843 10.060 -0.3578 -1.0183 -0.6116 +63864TIP3 OH2 1654 0.818 -0.013 11.074 0.0925 0.2314 -0.3376 +63864TIP3 H1 1655 0.828 0.068 11.124 -1.1370 -0.0795 0.4871 +63864TIP3 H2 1656 0.808 0.015 10.984 -2.2569 1.2116 0.1474 +63865TIP3 OH2 1657 0.262 10.082 13.016 -0.4895 0.1483 0.2607 +63865TIP3 H1 1658 0.358 10.087 13.014 -0.5249 0.8037 -0.2546 +63865TIP3 H2 1659 0.236 10.149 13.079 -0.6520 0.8462 -0.5350 +63866TIP3 OH2 1660 8.125 6.070 10.266 -0.2136 -0.2089 0.3984 +63866TIP3 H1 1661 8.199 6.131 10.272 2.5226 -3.0919 -1.1257 +63866TIP3 H2 1662 8.105 6.066 10.172 -1.5829 -0.3289 0.6733 +63867TIP3 OH2 1663 6.477 2.549 9.668 0.0575 -0.6104 -0.2949 +63867TIP3 H1 1664 6.533 2.515 9.598 0.8976 -0.8690 0.4746 +63867TIP3 H2 1665 6.520 2.630 9.695 -0.6010 -0.1930 -0.4901 +63868TIP3 OH2 1666 3.860 10.674 12.671 -0.2093 0.0805 -0.3090 +63868TIP3 H1 1667 3.823 10.591 12.641 -0.8636 0.0312 0.6152 +63868TIP3 H2 1668 3.793 10.739 12.652 0.8637 0.6716 -2.3630 +63869TIP3 OH2 1669 2.805 3.701 13.363 0.4795 0.2360 -0.0993 +63869TIP3 H1 1670 2.884 3.716 13.311 1.1253 0.5226 0.9310 +63869TIP3 H2 1671 2.835 3.648 13.436 0.2109 2.1891 1.5207 +63870TIP3 OH2 1672 1.647 5.490 12.885 -0.0796 0.4939 -0.1531 +63870TIP3 H1 1673 1.737 5.467 12.862 0.2690 -1.0618 2.2988 +63870TIP3 H2 1674 1.632 5.575 12.845 1.6593 -0.2303 -2.5537 +63871TIP3 OH2 1675 7.959 8.843 7.680 0.0570 -0.6822 0.5367 +63871TIP3 H1 1676 8.001 8.820 7.597 -0.4226 1.7347 -0.4926 +63871TIP3 H2 1677 8.030 8.845 7.744 1.2024 1.1744 -0.6887 +63872TIP3 OH2 1678 8.240 8.582 14.120 -0.1974 -0.1311 -0.4418 +63872TIP3 H1 1679 8.328 8.590 14.158 -0.0786 0.6602 -0.8621 +63872TIP3 H2 1680 8.219 8.670 14.089 -1.0746 -0.3530 -0.4995 +63873TIP3 OH2 1681 3.265 8.241 10.010 -0.0442 -0.1111 0.0319 +63873TIP3 H1 1682 3.351 8.249 10.052 0.5737 -0.7596 -1.0584 +63873TIP3 H2 1683 3.222 8.325 10.028 1.7196 1.1573 -1.3485 +63874TIP3 OH2 1684 3.472 7.353 11.664 0.1560 -0.1959 0.1952 +63874TIP3 H1 1685 3.500 7.315 11.747 -1.4421 0.7569 1.2317 +63874TIP3 H2 1686 3.459 7.446 11.683 1.0075 0.3032 -1.4838 +63875TIP3 OH2 1687 2.341 5.661 13.492 -0.1011 0.0444 0.4089 +63875TIP3 H1 1688 2.288 5.721 13.544 0.7818 2.7067 -1.5408 +63875TIP3 H2 1689 2.291 5.579 13.492 -3.0073 1.6750 0.6232 +63876TIP3 OH2 1690 0.893 9.128 12.909 -0.1089 -0.5370 0.4082 +63876TIP3 H1 1691 0.899 9.130 13.004 -0.5407 0.2651 0.4212 +63876TIP3 H2 1692 0.969 9.178 12.879 -0.4906 0.0215 0.3561 +63877TIP3 OH2 1693 8.507 3.428 11.062 -0.1384 0.1243 -0.1404 +63877TIP3 H1 1694 8.568 3.373 11.013 -0.9938 -1.3387 0.3824 +63877TIP3 H2 1695 8.429 3.434 11.006 -1.2923 -1.9106 1.1113 +63878TIP3 OH2 1696 3.985 6.335 11.591 0.6433 -0.4861 0.5402 +63878TIP3 H1 1697 3.906 6.362 11.544 0.5381 -1.2315 0.2713 +63878TIP3 H2 1698 4.052 6.327 11.524 0.9633 0.1650 0.7719 +63879TIP3 OH2 1699 3.419 10.387 12.287 0.0456 -0.4777 -0.0529 +63879TIP3 H1 1700 3.376 10.367 12.203 0.6052 -0.1658 -0.4216 +63879TIP3 H2 1701 3.371 10.335 12.351 -0.6886 -0.3669 -0.5005 +63880TIP3 OH2 1702 3.360 2.774 13.144 0.5720 0.1125 0.0282 +63880TIP3 H1 1703 3.446 2.748 13.177 -0.0409 -0.0109 1.6404 +63880TIP3 H2 1704 3.306 2.782 13.223 -0.8440 0.3861 -0.9352 +63881TIP3 OH2 1705 11.170 6.015 10.849 0.0437 -0.1667 0.1558 +63881TIP3 H1 1706 11.116 5.992 10.924 2.3613 0.4356 2.1277 +63881TIP3 H2 1707 11.229 5.940 10.838 0.7196 0.3899 -0.0793 +63882TIP3 OH2 1708 9.565 5.036 13.888 -0.0604 0.4321 -0.2611 +63882TIP3 H1 1709 9.544 5.079 13.805 0.1685 0.5465 -0.2600 +63882TIP3 H2 1710 9.651 5.071 13.912 0.9309 -1.2854 -1.1236 +63883TIP3 OH2 1711 2.088 3.929 14.609 0.3985 0.0967 0.1407 +63883TIP3 H1 1712 2.154 3.993 14.638 -1.0525 1.2319 1.1300 +63883TIP3 H2 1713 2.114 3.847 14.651 0.0578 1.0148 2.2749 +63884TIP3 OH2 1714 3.952 10.228 14.095 0.3881 -0.3149 0.1213 +63884TIP3 H1 1715 3.995 10.203 14.177 1.2688 0.7317 -0.0051 +63884TIP3 H2 1716 4.023 10.233 14.031 -0.2931 -1.1351 -0.7224 +63885TIP3 OH2 1717 10.782 9.287 8.797 -0.5553 0.3289 0.2279 +63885TIP3 H1 1718 10.800 9.352 8.730 -0.6884 0.7201 0.5696 +63885TIP3 H2 1719 10.833 9.316 8.873 -0.7940 0.1638 0.4551 +63886TIP3 OH2 1720 9.081 9.103 13.699 0.5322 0.6038 0.0905 +63886TIP3 H1 1721 9.056 9.139 13.785 -1.3264 1.2982 -0.6959 +63886TIP3 H2 1722 8.998 9.091 13.653 1.5257 1.0522 -1.9405 +63887TIP3 OH2 1723 2.708 7.571 13.883 -0.2644 0.3383 -0.4457 +63887TIP3 H1 1724 2.650 7.633 13.839 1.3791 1.4505 -1.1255 +63887TIP3 H2 1725 2.649 7.502 13.914 -1.8790 1.1560 -1.5251 +63888TIP3 OH2 1726 5.009 1.793 11.185 0.9132 0.2209 0.3149 +63888TIP3 H1 1727 5.081 1.827 11.239 0.9299 0.4759 0.1361 +63888TIP3 H2 1728 5.030 1.701 11.170 1.7128 0.5359 -0.5615 +63889TIP3 OH2 1729 6.796 6.213 10.205 0.3849 -0.5422 0.3487 +63889TIP3 H1 1730 6.881 6.170 10.211 1.1875 0.9971 0.7712 +63889TIP3 H2 1731 6.815 6.305 10.226 -1.0991 0.1566 -1.1523 +63890TIP3 OH2 1732 3.657 5.632 8.870 -0.3460 -0.1974 -0.5669 +63890TIP3 H1 1733 3.587 5.682 8.912 -1.2132 0.8629 -3.0584 +63890TIP3 H2 1734 3.713 5.603 8.942 -1.9391 1.1094 1.2989 +63891TIP3 OH2 1735 11.088 4.868 14.673 0.2811 0.0509 -0.1951 +63891TIP3 H1 1736 11.095 4.939 14.738 0.6755 -2.1041 2.2918 +63891TIP3 H2 1737 11.172 4.822 14.678 -0.8047 -2.0230 0.1023 +63892TIP3 OH2 1738 8.004 2.878 13.464 0.6126 -0.2790 0.4823 +63892TIP3 H1 1739 8.043 2.849 13.546 0.4055 0.0037 0.6782 +63892TIP3 H2 1740 8.032 2.812 13.400 -0.2934 -1.2182 1.0277 +63893TIP3 OH2 1741 7.654 3.942 10.757 -0.4752 -0.3320 -0.0636 +63893TIP3 H1 1742 7.645 4.021 10.703 -0.4579 0.5733 1.2153 +63893TIP3 H2 1743 7.691 3.876 10.698 1.8782 1.3117 -0.5501 +63894TIP3 OH2 1744 3.443 2.546 14.445 -0.4902 -0.1480 0.4964 +63894TIP3 H1 1745 3.350 2.567 14.449 -0.9984 -1.8581 -1.0608 +63894TIP3 H2 1746 3.462 2.540 14.352 1.6844 2.0506 0.7069 +63895TIP3 OH2 1747 11.051 8.767 14.590 0.1140 -0.1052 -0.2611 +63895TIP3 H1 1748 11.027 8.773 14.682 -0.9672 1.3273 -0.5988 +63895TIP3 H2 1749 11.145 8.747 14.591 0.2173 0.3398 1.1570 +63896TIP3 OH2 1750 4.918 5.308 11.857 0.0639 -0.1558 0.6226 +63896TIP3 H1 1751 4.907 5.310 11.762 -0.3383 -1.8938 0.6100 +63896TIP3 H2 1752 4.987 5.244 11.873 -0.6588 -0.7433 1.5381 +63897TIP3 OH2 1753 3.625 8.006 10.920 0.7509 0.1216 0.1360 +63897TIP3 H1 1754 3.616 8.012 11.015 -1.2761 -3.9082 0.4452 +63897TIP3 H2 1755 3.556 8.063 10.886 0.9589 0.9708 1.0784 +63898TIP3 OH2 1756 2.502 7.147 9.370 0.3824 0.2955 0.2734 +63898TIP3 H1 1757 2.428 7.207 9.370 -0.2393 -0.3652 2.8081 +63898TIP3 H2 1758 2.571 7.195 9.323 -0.9918 1.7245 -0.3841 +63899TIP3 OH2 1759 9.475 8.937 9.620 -0.0666 0.1760 -0.4469 +63899TIP3 H1 1760 9.447 8.971 9.705 3.0928 2.2835 -0.0722 +63899TIP3 H2 1761 9.499 8.846 9.637 -2.7294 -0.5181 0.0206 +63900TIP3 OH2 1762 9.213 10.692 11.541 -0.0315 -0.0782 -0.2172 +63900TIP3 H1 1763 9.231 10.636 11.617 -0.0598 -2.4021 -1.8372 +63900TIP3 H2 1764 9.253 10.647 11.467 -4.0690 -0.5596 -2.4384 +63901TIP3 OH2 1765 5.338 9.598 9.813 -0.7104 -0.0947 0.4806 +63901TIP3 H1 1766 5.405 9.627 9.751 -1.5661 -0.8473 -0.8354 +63901TIP3 H2 1767 5.324 9.674 9.870 -1.1091 1.2239 -1.3030 +63902TIP3 OH2 1768 8.038 9.917 12.380 0.0549 0.0227 0.5835 +63902TIP3 H1 1769 8.091 9.878 12.310 -1.0643 0.3904 -0.4894 +63902TIP3 H2 1770 7.966 9.856 12.392 0.5685 -0.3623 1.8909 +63903TIP3 OH2 1771 10.918 7.030 14.989 -0.0947 0.2525 -0.5318 +63903TIP3 H1 1772 10.893 7.041 15.080 1.3936 1.7047 -0.2379 +63903TIP3 H2 1773 10.836 7.040 14.940 -0.6628 1.1626 0.5610 +63904TIP3 OH2 1774 10.350 2.291 11.116 0.4428 0.1533 0.2910 +63904TIP3 H1 1775 10.266 2.331 11.094 1.1777 1.6039 0.0530 +63904TIP3 H2 1776 10.344 2.202 11.080 -1.0421 0.1656 0.4395 +63905TIP3 OH2 1777 6.441 8.236 12.213 -0.2879 0.5477 -0.1689 +63905TIP3 H1 1778 6.520 8.258 12.162 0.1116 -1.6239 -0.6024 +63905TIP3 H2 1779 6.370 8.236 12.148 -0.0663 -0.5843 -0.4341 +63906TIP3 OH2 1780 6.800 1.447 14.591 0.5682 0.0179 -0.1103 +63906TIP3 H1 1781 6.889 1.480 14.602 0.5471 0.5257 -1.2738 +63906TIP3 H2 1782 6.810 1.370 14.535 0.3811 -0.6118 0.7038 +63907TIP3 OH2 1783 2.180 10.645 12.352 -0.0263 -0.3859 -0.1253 +63907TIP3 H1 1784 2.086 10.643 12.368 -0.1062 -0.0761 -0.5584 +63907TIP3 H2 1785 2.217 10.597 12.426 -0.6653 -2.2838 -0.9652 +63908TIP3 OH2 1786 3.436 0.349 13.191 -0.3667 0.1022 0.5163 +63908TIP3 H1 1787 3.394 0.320 13.110 1.0163 -1.1664 0.1983 +63908TIP3 H2 1788 3.409 0.284 13.256 -0.7654 0.6194 0.8766 +63909TIP3 OH2 1789 5.223 10.296 12.525 -0.1210 -0.1188 -0.2898 +63909TIP3 H1 1790 5.251 10.387 12.509 1.3559 -0.7218 -1.3294 +63909TIP3 H2 1791 5.140 10.288 12.477 0.8069 0.1080 -2.0191 +63910TIP3 OH2 1792 7.619 6.460 11.435 -0.1706 0.0134 -0.7446 +63910TIP3 H1 1793 7.549 6.455 11.370 0.1107 -2.3879 -0.9341 +63910TIP3 H2 1794 7.619 6.375 11.478 0.4641 1.1241 1.5974 +63911TIP3 OH2 1795 0.542 2.633 15.184 -0.1345 0.2853 -0.1430 +63911TIP3 H1 1796 0.583 2.684 15.114 0.1635 -0.6095 -0.6377 +63911TIP3 H2 1797 0.611 2.575 15.215 -0.4454 0.2397 0.4727 +63912TIP3 OH2 1798 9.053 5.194 12.652 0.0072 0.0173 0.3375 +63912TIP3 H1 1799 9.038 5.195 12.747 0.7823 2.2605 0.4997 +63912TIP3 H2 1800 9.010 5.273 12.621 -0.5175 -0.8664 -1.2676 +63913TIP3 OH2 1801 1.761 10.946 8.663 -0.6768 0.3906 0.0936 +63913TIP3 H1 1802 1.727 10.884 8.728 -0.9384 0.6374 0.1949 +63913TIP3 H2 1803 1.850 10.965 8.692 -0.6803 0.2511 0.1986 +63914TIP3 OH2 1804 1.430 0.285 14.557 -0.0878 -0.3094 -0.1826 +63914TIP3 H1 1805 1.354 0.322 14.602 -0.6866 0.9407 -2.0781 +63914TIP3 H2 1806 1.491 0.358 14.549 -0.0855 -0.4229 -1.5084 +63915TIP3 OH2 1807 8.162 11.433 10.520 -0.0810 -0.0333 0.3161 +63915TIP3 H1 1808 8.155 11.493 10.445 -1.8707 0.9473 1.2066 +63915TIP3 H2 1809 8.163 11.491 10.597 3.2230 -0.9207 1.1050 +63916TIP3 OH2 1810 4.350 9.473 12.308 -0.4766 0.8633 -0.2460 +63916TIP3 H1 1811 4.370 9.417 12.383 -0.5717 0.8609 -0.2235 +63916TIP3 H2 1812 4.269 9.517 12.331 0.1558 1.8324 0.2098 +63917TIP3 OH2 1813 8.653 10.606 8.499 -0.4989 0.2034 0.5095 +63917TIP3 H1 1814 8.686 10.520 8.526 -0.2725 0.2582 0.4043 +63917TIP3 H2 1815 8.562 10.589 8.473 -0.5993 0.0815 0.9292 +63918TIP3 OH2 1816 8.244 6.482 12.719 -0.0315 0.3056 0.1039 +63918TIP3 H1 1817 8.215 6.404 12.766 -0.5223 0.1205 -0.4838 +63918TIP3 H2 1818 8.335 6.495 12.747 0.1475 -0.6449 0.0012 +63919TIP3 OH2 1819 5.231 8.413 8.497 -0.2054 0.5988 0.2189 +63919TIP3 H1 1820 5.325 8.426 8.501 -0.0298 -0.5831 0.2061 +63919TIP3 H2 1821 5.213 8.347 8.563 -0.9894 0.5919 0.0086 +63920TIP3 OH2 1822 3.953 6.181 12.510 -0.1595 0.5978 -0.4182 +63920TIP3 H1 1823 4.006 6.259 12.527 0.7757 -0.3959 1.4632 +63920TIP3 H2 1824 3.867 6.216 12.484 0.8832 2.2299 -1.9742 +63921TIP3 OH2 1825 2.326 11.341 12.713 -0.3770 0.1458 -0.4131 +63921TIP3 H1 1826 2.308 11.261 12.663 -0.1432 -0.2587 0.1335 +63921TIP3 H2 1827 2.403 11.379 12.672 0.3431 -0.6538 0.1824 +63922TIP3 OH2 1828 10.289 6.749 10.299 -0.4988 -0.0609 0.5056 +63922TIP3 H1 1829 10.312 6.695 10.223 0.7459 1.2685 -0.1050 +63922TIP3 H2 1830 10.348 6.719 10.368 -1.5317 -1.1694 0.9546 +63923TIP3 OH2 1831 2.929 0.546 12.169 0.1432 0.2805 -0.4474 +63923TIP3 H1 1832 2.851 0.526 12.221 0.0333 0.6010 -0.4894 +63923TIP3 H2 1833 2.943 0.640 12.182 -0.1111 0.4440 -1.3107 +63924TIP3 OH2 1834 10.402 9.625 10.510 0.3885 -0.0987 0.1046 +63924TIP3 H1 1835 10.377 9.668 10.592 0.8776 -0.2184 0.3200 +63924TIP3 H2 1836 10.482 9.669 10.483 -1.3224 2.0458 -1.9279 +63925TIP3 OH2 1837 1.056 9.018 12.554 0.1851 0.4132 0.2251 +63925TIP3 H1 1838 0.967 9.052 12.556 0.7821 2.5913 -2.9887 +63925TIP3 H2 1839 1.081 9.022 12.462 3.2467 -1.1677 0.8694 +63926TIP3 OH2 1840 4.649 4.047 8.943 -0.3603 0.0564 0.0378 +63926TIP3 H1 1841 4.613 4.011 9.024 0.8055 0.0629 0.5835 +63926TIP3 H2 1842 4.724 4.099 8.972 -0.9645 1.5078 -0.8880 +63927TIP3 OH2 1843 4.847 9.923 9.139 -0.2031 -0.6702 0.1421 +63927TIP3 H1 1844 4.791 9.998 9.162 -1.0763 -0.3785 -2.6369 +63927TIP3 H2 1845 4.875 9.941 9.049 0.8460 -2.9551 -0.0440 +63928TIP3 OH2 1846 6.425 3.280 11.121 -0.2891 -0.0265 0.7101 +63928TIP3 H1 1847 6.518 3.289 11.140 -0.4215 0.7768 1.0057 +63928TIP3 H2 1848 6.422 3.248 11.030 0.2901 -1.5509 1.1988 +63929TIP3 OH2 1849 9.703 2.918 11.663 0.1520 0.4782 -0.3487 +63929TIP3 H1 1850 9.646 2.974 11.610 -1.2388 -0.4184 0.1266 +63929TIP3 H2 1851 9.692 2.831 11.626 2.6000 0.5104 -1.3373 +63930TIP3 OH2 1852 1.691 10.291 10.338 0.5173 0.3411 0.0339 +63930TIP3 H1 1853 1.659 10.201 10.334 0.4909 0.3062 0.8948 +63930TIP3 H2 1854 1.786 10.283 10.335 0.5047 0.3106 -0.2981 +63931TIP3 OH2 1855 7.028 11.305 13.483 -0.5054 -0.0506 -0.0819 +63931TIP3 H1 1856 7.123 11.304 13.490 -0.4544 -0.3434 -0.6896 +63931TIP3 H2 1857 6.998 11.359 13.556 0.2095 1.3151 -0.7729 +63932TIP3 OH2 1858 10.863 4.942 9.193 -0.2818 -0.8512 -0.1062 +63932TIP3 H1 1859 10.828 4.884 9.125 -1.2283 -0.7536 0.2799 +63932TIP3 H2 1860 10.785 4.981 9.234 0.3126 0.3329 -0.0401 +63933TIP3 OH2 1861 3.264 10.013 12.603 0.3703 -0.1714 0.6600 +63933TIP3 H1 1862 3.295 9.936 12.651 0.0736 -1.5153 -1.1717 +63933TIP3 H2 1863 3.224 9.977 12.524 -3.0316 1.6529 1.3567 +63934TIP3 OH2 1864 3.450 5.898 8.587 0.0559 0.6430 0.0047 +63934TIP3 H1 1865 3.390 5.865 8.519 -0.5871 0.2384 0.7483 +63934TIP3 H2 1866 3.508 5.824 8.606 2.4757 1.7364 -2.4333 +63935TIP3 OH2 1867 6.162 0.985 12.576 -0.0005 -0.0910 -0.4507 +63935TIP3 H1 1868 6.162 0.910 12.516 1.3429 -0.6453 0.1917 +63935TIP3 H2 1869 6.076 1.025 12.564 0.1686 -0.2739 -2.5978 +63936TIP3 OH2 1870 5.146 6.872 9.224 -0.1394 0.0071 -0.2922 +63936TIP3 H1 1871 5.226 6.864 9.276 0.3326 3.4252 -0.3123 +63936TIP3 H2 1872 5.080 6.823 9.274 1.3254 -0.6489 1.0876 +63937TIP3 OH2 1873 10.767 10.400 13.496 -0.2053 -0.3907 0.1216 +63937TIP3 H1 1874 10.814 10.416 13.579 0.7940 -0.5568 -0.3962 +63937TIP3 H2 1875 10.836 10.396 13.430 -1.0935 1.2816 -0.9806 +63938TIP3 OH2 1876 5.197 4.455 13.701 0.1161 0.3448 0.0975 +63938TIP3 H1 1877 5.170 4.546 13.714 0.9041 0.2364 3.3466 +63938TIP3 H2 1878 5.143 4.405 13.763 -1.0033 -1.6089 -2.2971 +63939TIP3 OH2 1879 2.444 3.685 10.799 -0.3533 -0.2176 0.5772 +63939TIP3 H1 1880 2.395 3.758 10.837 0.4564 -0.1760 1.5741 +63939TIP3 H2 1881 2.379 3.637 10.748 -1.8895 -1.0953 3.1325 +63940TIP3 OH2 1882 5.095 6.890 9.727 0.1477 -0.5686 -0.2887 +63940TIP3 H1 1883 5.186 6.905 9.705 0.2941 -1.0813 -0.0402 +63940TIP3 H2 1884 5.094 6.806 9.772 -0.6448 -1.2444 -1.5274 +63941TIP3 OH2 1885 1.611 1.535 9.598 0.4335 0.0758 0.0644 +63941TIP3 H1 1886 1.688 1.480 9.586 -0.7096 -1.1863 -2.1471 +63941TIP3 H2 1887 1.633 1.593 9.671 3.5646 -0.0023 -0.7162 +63942TIP3 OH2 1888 10.691 5.427 12.713 0.3220 -0.2416 0.2673 +63942TIP3 H1 1889 10.725 5.499 12.766 0.3242 -0.9306 1.2408 +63942TIP3 H2 1890 10.752 5.355 12.730 -1.2340 -1.3339 1.5917 +63943TIP3 OH2 1891 10.081 6.779 10.509 -0.3518 0.1890 0.1276 +63943TIP3 H1 1892 10.153 6.791 10.446 -0.7014 -1.5351 -0.6516 +63943TIP3 H2 1893 10.042 6.866 10.518 0.5689 0.7395 -1.0011 +63944TIP3 OH2 1894 4.209 9.453 14.575 -0.2365 0.5670 -0.5954 +63944TIP3 H1 1895 4.123 9.436 14.613 0.2265 -0.6715 -0.0498 +63944TIP3 H2 1896 4.189 9.489 14.488 -1.2997 0.1467 -0.5482 +63945TIP3 OH2 1897 10.043 1.924 12.668 -0.1209 0.2163 -0.4850 +63945TIP3 H1 1898 10.009 2.013 12.669 0.7610 0.5784 1.4121 +63945TIP3 H2 1899 10.111 1.923 12.736 0.7046 -1.5911 -1.2643 +63946TIP3 OH2 1900 4.018 10.654 13.175 0.3337 -0.6509 0.4234 +63946TIP3 H1 1901 4.046 10.617 13.092 1.5669 -1.3374 1.1220 +63946TIP3 H2 1902 4.079 10.726 13.192 -0.1319 -0.2784 0.5760 +63947TIP3 OH2 1903 7.592 11.179 15.337 -0.3946 0.2768 -0.7529 +63947TIP3 H1 1904 7.687 11.174 15.328 -0.4673 -2.6817 -0.7679 +63947TIP3 H2 1905 7.558 11.122 15.268 -2.1529 0.3434 0.0002 +63948TIP3 OH2 1906 11.109 0.108 12.146 -0.3053 -0.3480 0.3909 +63948TIP3 H1 1907 11.199 0.075 12.140 0.4118 1.0515 2.4854 +63948TIP3 H2 1908 11.073 0.092 12.059 2.0556 -0.7161 -0.6152 +63949TIP3 OH2 1909 9.142 2.677 8.710 -0.8131 0.4802 0.1157 +63949TIP3 H1 1910 9.199 2.737 8.661 0.3131 0.5413 1.4491 +63949TIP3 H2 1911 9.102 2.732 8.778 0.5755 -0.3242 1.6284 +63950TIP3 OH2 1912 11.491 3.285 11.528 -0.3552 -0.3653 -0.0652 +63950TIP3 H1 1913 11.481 3.267 11.435 0.2728 2.0920 -0.6663 +63950TIP3 H2 1914 11.470 3.378 11.537 -0.4268 -0.5511 2.2602 +63951TIP3 OH2 1915 10.467 6.009 13.610 -0.5092 0.2858 0.4527 +63951TIP3 H1 1916 10.463 5.998 13.515 2.0512 0.4428 0.2653 +63951TIP3 H2 1917 10.499 6.098 13.623 1.2239 -0.4181 1.3608 +63952TIP3 OH2 1918 6.620 7.373 15.447 0.1124 -0.4477 0.1071 +63952TIP3 H1 1919 6.671 7.293 15.450 0.0850 -0.4316 1.4570 +63952TIP3 H2 1920 6.556 7.364 15.517 -1.2407 -0.1226 -1.0362 +63953TIP3 OH2 1921 6.009 8.162 13.252 0.3760 0.0318 -0.1097 +63953TIP3 H1 1922 5.958 8.185 13.174 0.7004 0.2791 -0.2504 +63953TIP3 H2 1923 5.944 8.156 13.322 -0.0626 -1.2433 -0.6037 +63954TIP3 OH2 1924 7.453 10.150 9.495 -0.3717 0.0081 0.4367 +63954TIP3 H1 1925 7.370 10.154 9.448 0.0290 -2.2370 -0.5800 +63954TIP3 H2 1926 7.464 10.058 9.517 0.9376 0.5429 2.2962 +63955TIP3 OH2 1927 0.352 10.420 11.177 0.2710 -0.1474 -0.0705 +63955TIP3 H1 1928 0.374 10.465 11.258 -0.2608 0.5131 -0.2792 +63955TIP3 H2 1929 0.400 10.468 11.109 -1.0110 0.7185 -0.4090 +63956TIP3 OH2 1930 3.194 5.471 14.244 -0.3255 0.1643 0.3191 +63956TIP3 H1 1931 3.286 5.476 14.270 -0.3528 -0.3138 0.5139 +63956TIP3 H2 1932 3.151 5.426 14.316 -0.9042 1.2807 0.6855 +63957TIP3 OH2 1933 4.125 -0.021 12.479 -0.0349 0.6865 -0.2839 +63957TIP3 H1 1934 4.065 -0.041 12.407 -1.0047 0.5090 0.5385 +63957TIP3 H2 1935 4.123 0.074 12.486 0.7523 0.7661 -1.0489 +63958TIP3 OH2 1936 1.769 5.684 9.676 0.2057 0.1673 -0.5878 +63958TIP3 H1 1937 1.727 5.699 9.760 0.6499 -2.3674 0.1827 +63958TIP3 H2 1938 1.702 5.639 9.624 0.3535 0.5786 -1.1441 +63959TIP3 OH2 1939 8.313 8.215 15.229 0.0332 0.5371 -0.0795 +63959TIP3 H1 1940 8.394 8.164 15.230 0.1257 0.5973 -1.5081 +63959TIP3 H2 1941 8.324 8.275 15.155 -1.8701 -0.3966 -1.1861 +63960TIP3 OH2 1942 9.903 1.472 10.357 0.0583 -0.7941 -0.3009 +63960TIP3 H1 1943 9.895 1.437 10.268 0.1621 -0.6277 -0.3770 +63960TIP3 H2 1944 9.993 1.452 10.382 -0.8466 -3.7815 1.0231 +63961TIP3 OH2 1945 9.917 9.539 13.896 -0.3674 -0.1050 0.6768 +63961TIP3 H1 1946 9.838 9.534 13.841 -0.5198 0.9073 0.7906 +63961TIP3 H2 1947 9.977 9.475 13.857 -0.7569 0.0459 -0.2065 +63962TIP3 OH2 1948 2.005 3.622 11.770 0.2854 0.3792 0.1641 +63962TIP3 H1 1949 1.939 3.604 11.837 0.5971 2.6269 1.1580 +63962TIP3 H2 1950 1.960 3.679 11.708 1.4548 2.6849 1.3269 +63963TIP3 OH2 1951 9.719 10.571 8.350 0.4967 0.6560 0.3995 +63963TIP3 H1 1952 9.717 10.572 8.255 -0.3167 1.2707 0.4167 +63963TIP3 H2 1953 9.811 10.554 8.372 0.5264 -0.4402 -0.4880 +63964TIP3 OH2 1954 6.941 2.982 9.126 0.3732 -0.4503 -0.4493 +63964TIP3 H1 1955 6.864 3.002 9.179 0.0838 -0.4450 -0.8683 +63964TIP3 H2 1956 6.927 2.893 9.096 1.6608 -1.3407 1.4001 +63965TIP3 OH2 1957 5.597 0.408 12.977 -0.5822 0.0737 -0.1675 +63965TIP3 H1 1958 5.502 0.417 12.977 -0.4243 2.3906 1.1117 +63965TIP3 H2 1959 5.620 0.391 13.068 0.2752 -0.0426 -0.3924 +63966TIP3 OH2 1960 8.928 3.300 11.178 -0.2865 0.0247 -0.2897 +63966TIP3 H1 1961 9.006 3.293 11.123 -0.6577 -1.8944 -0.6205 +63966TIP3 H2 1962 8.855 3.278 11.120 -1.1804 2.2314 -0.0979 +63967TIP3 OH2 1963 0.687 10.779 8.172 0.5732 0.0917 -0.1733 +63967TIP3 H1 1964 0.633 10.741 8.103 -0.1442 0.7113 0.0489 +63967TIP3 H2 1965 0.629 10.838 8.220 1.4874 0.9140 -0.0478 +63968TIP3 OH2 1966 1.191 10.690 9.777 0.9231 -0.2610 0.2965 +63968TIP3 H1 1967 1.204 10.658 9.687 1.5821 0.6065 0.0689 +63968TIP3 H2 1968 1.244 10.769 9.782 -0.2523 0.5216 0.9938 +63969TIP3 OH2 1969 6.607 8.183 10.892 -0.5967 0.2474 0.3339 +63969TIP3 H1 1970 6.648 8.228 10.966 0.5731 -0.1978 -0.0324 +63969TIP3 H2 1971 6.611 8.246 10.820 2.1338 -0.7940 -0.5205 +63970TIP3 OH2 1972 11.153 9.035 9.177 -0.1806 -0.2385 -0.0698 +63970TIP3 H1 1973 11.178 9.066 9.264 -3.2142 0.8380 0.5201 +63970TIP3 H2 1974 11.096 8.960 9.193 -0.3670 -0.3571 -1.1797 +63971TIP3 OH2 1975 11.416 4.814 9.761 -0.6507 0.0380 0.1359 +63971TIP3 H1 1976 11.326 4.790 9.782 -0.6750 1.5462 2.0947 +63971TIP3 H2 1977 11.434 4.890 9.816 1.8583 -0.2561 -0.1498 +63972TIP3 OH2 1978 2.283 1.103 13.319 -0.5004 0.0139 -0.4721 +63972TIP3 H1 1979 2.218 1.047 13.362 0.3151 0.0406 0.8629 +63972TIP3 H2 1980 2.285 1.072 13.229 -1.0283 -1.2312 -0.0868 +63973TIP3 OH2 1981 3.246 1.799 13.314 -0.1535 0.0585 -0.4374 +63973TIP3 H1 1982 3.309 1.762 13.375 0.1930 -0.2057 -0.9461 +63973TIP3 H2 1983 3.286 1.881 13.285 -1.3203 1.3535 1.3769 +63974TIP3 OH2 1984 5.427 0.703 14.368 0.3538 0.2398 0.0453 +63974TIP3 H1 1985 5.466 0.627 14.411 -0.0498 1.0168 1.9208 +63974TIP3 H2 1986 5.472 0.778 14.408 -3.3774 1.2395 2.9331 +63975TIP3 OH2 1987 1.218 8.220 12.815 -0.0708 0.3759 -0.1736 +63975TIP3 H1 1988 1.204 8.206 12.909 1.4869 1.2098 0.2248 +63975TIP3 H2 1989 1.220 8.315 12.805 -0.4767 0.2934 -1.1088 +63976TIP3 OH2 1990 9.578 11.527 12.859 0.3628 -0.1302 0.3664 +63976TIP3 H1 1991 9.532 11.587 12.917 1.2862 0.7598 0.2040 +63976TIP3 H2 1992 9.629 11.471 12.918 0.2904 -0.0874 0.4689 +63977TIP3 OH2 1993 7.877 7.189 11.875 0.1763 0.0264 -0.1496 +63977TIP3 H1 1994 7.897 7.239 11.954 -2.9847 -1.9496 2.1585 +63977TIP3 H2 1995 7.955 7.134 11.861 1.0454 0.8608 1.2234 +63978TIP3 OH2 1996 5.897 6.365 15.121 0.0272 0.4195 -0.4721 +63978TIP3 H1 1997 5.866 6.319 15.199 -0.7494 0.2059 -0.8897 +63978TIP3 H2 1998 5.985 6.394 15.143 -0.5418 1.2147 0.8332 +63979TIP3 OH2 1999 6.136 7.658 9.689 0.2941 -0.0290 -0.8617 +63979TIP3 H1 2000 6.125 7.603 9.767 -0.2786 -0.4763 -1.2522 +63979TIP3 H2 2001 6.182 7.601 9.627 -0.6606 -0.2137 -1.4138 +63980TIP3 OH2 2002 7.533 4.592 12.671 -0.1474 -0.7855 -0.2603 +63980TIP3 H1 2003 7.472 4.558 12.736 1.0381 -2.6978 -0.0833 +63980TIP3 H2 2004 7.615 4.545 12.687 0.9913 0.7116 -1.3644 +63981TIP3 OH2 2005 5.972 3.419 13.178 -1.2884 -0.2497 -0.3788 +63981TIP3 H1 2006 6.000 3.468 13.255 -1.1722 -0.0078 -0.5728 +63981TIP3 H2 2007 5.877 3.430 13.174 -1.1773 0.5989 -0.8545 +63982TIP3 OH2 2008 1.527 4.959 13.396 -0.7970 -0.0594 0.4413 +63982TIP3 H1 2009 1.538 4.997 13.309 -0.7755 -1.3103 -0.1218 +63982TIP3 H2 2010 1.466 4.887 13.383 1.1043 -1.8510 0.9644 +63983TIP3 OH2 2011 7.252 4.408 13.997 -0.6306 0.5441 0.6544 +63983TIP3 H1 2012 7.278 4.435 13.909 -1.1093 -1.0940 -0.0343 +63983TIP3 H2 2013 7.317 4.449 14.055 -1.0106 2.6307 -0.3071 +63984TIP3 OH2 2014 1.335 3.876 14.353 -0.0083 0.0664 -0.1052 +63984TIP3 H1 2015 1.330 3.953 14.296 -0.6886 2.3215 2.7529 +63984TIP3 H2 2016 1.273 3.894 14.423 2.1361 -1.5498 2.4206 +63985TIP3 OH2 2017 4.888 0.067 11.632 0.0138 -0.1286 -1.2756 +63985TIP3 H1 2018 4.889 0.110 11.546 -1.6653 1.7235 -0.4485 +63985TIP3 H2 2019 4.910 0.137 11.693 -1.7229 -0.6593 0.0406 +63986TIP3 OH2 2020 3.753 8.941 15.545 -0.3113 0.3102 0.0713 +63986TIP3 H1 2021 3.763 9.019 15.599 -0.4730 1.0157 -0.8865 +63986TIP3 H2 2022 3.726 8.975 15.459 0.6266 -0.7277 -0.6561 +63987TIP3 OH2 2023 7.881 11.514 12.779 -0.2038 0.2735 0.3602 +63987TIP3 H1 2024 7.807 11.532 12.721 -0.1936 -1.7233 -0.3378 +63987TIP3 H2 2025 7.951 11.573 12.749 -0.2522 -0.5898 -1.5512 +63988TIP3 OH2 2026 1.266 9.350 10.503 -0.0348 0.0691 -0.1142 +63988TIP3 H1 2027 1.273 9.289 10.429 0.4900 -1.7394 1.3597 +63988TIP3 H2 2028 1.322 9.424 10.478 0.5066 -0.7145 -1.3229 +63989TIP3 OH2 2029 6.004 10.638 8.802 -0.0926 0.1443 0.5471 +63989TIP3 H1 2030 5.971 10.718 8.760 -0.7754 -0.0622 0.6808 +63989TIP3 H2 2031 6.099 10.648 8.800 -0.1613 0.8196 0.2827 +63990TIP3 OH2 2032 5.909 2.645 11.525 0.0538 -0.2759 0.1685 +63990TIP3 H1 2033 5.832 2.641 11.469 -0.5556 -2.5598 1.0608 +63990TIP3 H2 2034 5.969 2.581 11.487 1.3667 1.1162 -0.2290 +63991TIP3 OH2 2035 6.044 9.965 8.200 -0.2673 -0.8537 0.3631 +63991TIP3 H1 2036 6.088 10.045 8.175 -0.3913 -1.3653 -1.6392 +63991TIP3 H2 2037 6.073 9.900 8.136 -2.4409 -1.6659 0.1139 +63992TIP3 OH2 2038 9.165 7.795 11.271 -0.6514 0.5099 0.9242 +63992TIP3 H1 2039 9.108 7.864 11.238 0.0828 1.1013 0.8614 +63992TIP3 H2 2040 9.185 7.741 11.194 -0.6770 0.6266 0.8362 +63993TIP3 OH2 2041 0.442 1.688 14.432 -0.2603 0.5678 0.4505 +63993TIP3 H1 2042 0.448 1.752 14.503 -0.5333 -0.4350 1.4091 +63993TIP3 H2 2043 0.439 1.741 14.352 -1.9268 1.8129 1.2707 +63994TIP3 OH2 2044 5.255 3.123 14.933 0.3572 0.0797 -0.4606 +63994TIP3 H1 2045 5.342 3.105 14.899 0.2658 -1.6950 0.1625 +63994TIP3 H2 2046 5.267 3.199 14.989 1.3876 0.2139 -0.8341 +63995TIP3 OH2 2047 9.161 3.330 13.249 -0.4221 0.1988 -0.3824 +63995TIP3 H1 2048 9.124 3.321 13.337 0.1924 -1.0116 -0.2229 +63995TIP3 H2 2049 9.183 3.422 13.242 -1.5778 0.5469 0.2814 +63996TIP3 OH2 2050 4.415 9.896 11.365 -0.0042 -0.5500 -0.4747 +63996TIP3 H1 2051 4.399 9.814 11.412 1.4474 -0.7284 -0.2532 +63996TIP3 H2 2052 4.387 9.964 11.426 1.3741 -0.8001 0.4890 +63997TIP3 OH2 2053 8.034 3.332 8.667 -0.2210 -0.4194 -0.2277 +63997TIP3 H1 2054 8.046 3.246 8.628 1.0953 -0.9386 1.2399 +63997TIP3 H2 2055 8.096 3.388 8.621 0.0375 -0.6065 -0.1057 +63998TIP3 OH2 2056 5.998 0.517 13.124 -0.0564 0.1363 0.3380 +63998TIP3 H1 2057 6.001 0.460 13.201 -0.3821 -1.0666 -0.4972 +63998TIP3 H2 2058 6.084 0.506 13.084 -0.1938 0.0610 0.0600 +63999TIP3 OH2 2059 5.795 3.072 13.754 -0.1735 0.2137 -0.1298 +63999TIP3 H1 2060 5.736 3.121 13.698 0.5887 0.0924 -1.0684 +63999TIP3 H2 2061 5.843 3.139 13.803 -0.4190 0.3407 -0.0624 +64000TIP3 OH2 2062 1.299 11.443 12.669 0.5095 0.1459 -0.2923 +64000TIP3 H1 2063 1.371 11.497 12.703 1.2365 -1.4125 0.7009 +64000TIP3 H2 2064 1.221 11.498 12.681 1.3411 1.3509 -0.1843 +64001TIP3 OH2 2065 4.571 7.481 16.052 -0.0454 0.8642 -0.2493 +64001TIP3 H1 2066 4.661 7.448 16.056 -0.5880 -0.7564 -0.8837 +64001TIP3 H2 2067 4.524 7.418 15.998 -1.5399 1.7865 -0.0821 +64002TIP3 OH2 2068 9.208 7.202 14.639 -0.6545 0.3230 -0.0189 +64002TIP3 H1 2069 9.204 7.276 14.699 -0.0160 1.2057 -1.0206 +64002TIP3 H2 2070 9.137 7.216 14.577 -1.2377 -0.5185 0.4357 +64003TIP3 OH2 2071 10.344 11.391 11.718 -0.1168 -0.0069 -0.4989 +64003TIP3 H1 2072 10.438 11.402 11.704 0.6100 0.4412 3.4772 +64003TIP3 H2 2073 10.337 11.357 11.808 -3.7475 -1.2014 -1.0610 +64004TIP3 OH2 2074 11.518 0.492 11.632 0.0986 0.0472 -0.3123 +64004TIP3 H1 2075 11.572 0.531 11.563 -0.7728 0.4078 -0.8076 +64004TIP3 H2 2076 11.454 0.560 11.654 -1.9295 -1.2900 -1.7268 +64005TIP3 OH2 2077 3.576 10.126 8.974 0.4130 0.2046 -0.2088 +64005TIP3 H1 2078 3.647 10.151 9.033 1.3643 -1.3486 -0.6286 +64005TIP3 H2 2079 3.586 10.032 8.963 -1.3687 0.0378 -0.7720 +64006TIP3 OH2 2080 10.507 11.099 10.296 0.0476 -0.3087 -0.3899 +64006TIP3 H1 2081 10.446 11.171 10.284 -0.1229 -0.7115 -2.4444 +64006TIP3 H2 2082 10.453 11.026 10.327 -0.3043 -0.3169 -1.0054 +64007TIP3 OH2 2083 3.774 9.252 14.354 0.0128 -0.2860 0.0486 +64007TIP3 H1 2084 3.802 9.163 14.336 0.2892 -0.0964 -0.4881 +64007TIP3 H2 2085 3.684 9.243 14.385 -0.7764 -0.6017 -2.1555 +64008TIP3 OH2 2086 0.414 6.714 11.571 0.4349 0.2896 0.1851 +64008TIP3 H1 2087 0.390 6.802 11.541 -0.2923 -0.3363 -1.0926 +64008TIP3 H2 2088 0.338 6.684 11.620 -0.1736 -0.4407 -1.1693 +64009TIP3 OH2 2089 3.435 2.926 11.283 0.4294 -0.1294 0.1267 +64009TIP3 H1 2090 3.482 2.999 11.243 0.7711 0.6016 1.7695 +64009TIP3 H2 2091 3.495 2.894 11.351 -0.2954 -1.0458 0.3480 +64010TIP3 OH2 2092 2.879 6.130 10.108 -0.0019 -0.1657 -0.2584 +64010TIP3 H1 2093 2.811 6.146 10.043 0.6784 2.1888 -0.4901 +64010TIP3 H2 2094 2.959 6.118 10.056 0.0573 -1.4057 0.0749 +64011TIP3 OH2 2095 0.573 6.259 11.432 0.3101 0.1010 0.2138 +64011TIP3 H1 2096 0.663 6.269 11.402 -0.1137 1.1767 -0.7774 +64011TIP3 H2 2097 0.543 6.177 11.394 0.1718 0.8427 -1.3601 +64012TIP3 OH2 2098 1.791 9.307 9.874 -0.6061 0.2543 0.0920 +64012TIP3 H1 2099 1.786 9.242 9.943 -0.5200 -1.7883 -1.7211 +64012TIP3 H2 2100 1.884 9.310 9.850 -0.6714 0.7494 -0.1270 +64013TIP3 OH2 2101 0.934 6.524 10.473 -0.5185 -0.3744 0.3666 +64013TIP3 H1 2102 0.987 6.544 10.396 -0.0019 -0.6366 0.6421 +64013TIP3 H2 2103 0.988 6.552 10.547 -0.5961 -0.9979 0.6681 +64014TIP3 OH2 2104 5.680 10.597 13.994 0.0075 -0.5912 0.0892 +64014TIP3 H1 2105 5.601 10.582 13.942 0.3722 0.6905 -0.9138 +64014TIP3 H2 2106 5.752 10.578 13.933 0.4476 0.0777 0.3872 +64015TIP3 OH2 2107 10.409 11.071 12.125 -0.1420 -0.1880 0.1429 +64015TIP3 H1 2108 10.404 10.976 12.135 -0.7668 -0.2752 -0.8369 +64015TIP3 H2 2109 10.318 11.101 12.136 -0.6132 -0.1052 -2.9240 +64016TIP3 OH2 2110 10.866 7.947 12.081 -0.1942 0.2725 0.2746 +64016TIP3 H1 2111 10.796 8.009 12.104 1.4383 1.7396 1.5996 +64016TIP3 H2 2112 10.847 7.869 12.133 -1.9188 -0.1581 -0.9173 +64017TIP3 OH2 2113 5.604 10.720 12.835 -0.2631 0.1982 0.6970 +64017TIP3 H1 2114 5.685 10.760 12.868 0.6191 -0.6621 -0.3654 +64017TIP3 H2 2115 5.579 10.658 12.903 1.2256 -1.1512 0.0816 +64018TIP3 OH2 2116 2.117 5.584 11.349 0.2198 -0.7418 0.4451 +64018TIP3 H1 2117 2.068 5.666 11.339 0.3478 -0.9506 -4.0645 +64018TIP3 H2 2118 2.072 5.537 11.419 -1.2593 2.1610 1.6321 +64019TIP3 OH2 2119 6.398 7.480 13.137 -0.0718 0.7415 -0.2957 +64019TIP3 H1 2120 6.327 7.538 13.164 -0.2369 0.3822 0.0528 +64019TIP3 H2 2121 6.436 7.522 13.060 -0.6131 0.9676 -0.4390 +64020TIP3 OH2 2122 8.800 1.713 10.437 -0.4836 0.3447 -0.4817 +64020TIP3 H1 2123 8.845 1.636 10.472 -0.9330 0.0873 -0.4706 +64020TIP3 H2 2124 8.784 1.693 10.345 -1.7072 -0.1032 -0.1912 +64021TIP3 OH2 2125 11.211 5.067 13.756 -0.0191 -0.3462 0.5307 +64021TIP3 H1 2126 11.122 5.089 13.730 0.5282 0.5486 -0.7496 +64021TIP3 H2 2127 11.263 5.083 13.677 1.0574 -2.3731 0.7585 +64022TIP3 OH2 2128 3.839 0.317 8.230 0.7952 0.1042 0.1500 +64022TIP3 H1 2129 3.886 0.235 8.216 -1.0423 -1.0157 0.2481 +64022TIP3 H2 2130 3.850 0.335 8.324 0.8023 -0.2852 0.2256 +64023TIP3 OH2 2131 10.210 9.286 10.386 0.5524 0.5061 -0.3256 +64023TIP3 H1 2132 10.218 9.214 10.323 -0.6279 -1.6425 1.8076 +64023TIP3 H2 2133 10.182 9.361 10.333 0.8512 -0.8245 -2.5092 +64024TIP3 OH2 2134 7.304 9.434 11.554 0.1569 -0.0114 -0.0100 +64024TIP3 H1 2135 7.320 9.344 11.582 0.0784 0.6247 2.3458 +64024TIP3 H2 2136 7.387 9.463 11.516 0.8678 -0.4700 1.1293 +64025TIP3 OH2 2137 9.452 6.563 10.309 0.1318 -0.1885 -0.1038 +64025TIP3 H1 2138 9.417 6.543 10.223 -0.2936 -0.5290 0.1421 +64025TIP3 H2 2139 9.478 6.655 10.304 -0.8406 0.0863 -0.2827 +64026TIP3 OH2 2140 11.358 4.262 7.935 -0.1912 0.3102 -0.0504 +64026TIP3 H1 2141 11.282 4.309 7.969 1.1805 1.7900 1.1162 +64026TIP3 H2 2142 11.358 4.178 7.981 -0.9482 0.3944 0.1162 +64027TIP3 OH2 2143 2.668 3.162 11.509 0.5341 -0.0227 0.2309 +64027TIP3 H1 2144 2.717 3.083 11.487 -0.6054 -1.5183 2.6302 +64027TIP3 H2 2145 2.721 3.207 11.574 1.1350 1.2415 -1.0581 +64028TIP3 OH2 2146 4.998 11.221 8.527 -0.2625 -0.0459 -0.5621 +64028TIP3 H1 2147 4.956 11.223 8.441 -1.7010 -2.3858 -0.0086 +64028TIP3 H2 2148 4.967 11.300 8.571 -0.3546 0.6348 -1.8040 +64029TIP3 OH2 2149 10.226 11.015 12.568 -0.3945 -0.2110 0.1503 +64029TIP3 H1 2150 10.203 11.107 12.553 -3.0601 -0.7850 0.2291 +64029TIP3 H2 2151 10.283 11.017 12.645 0.1855 1.4173 -0.2697 +64030TIP3 OH2 2152 7.691 1.819 11.221 0.8852 -0.1599 -0.6300 +64030TIP3 H1 2153 7.765 1.812 11.281 -0.5022 -0.1621 1.1722 +64030TIP3 H2 2154 7.709 1.897 11.169 1.9052 0.1043 0.1004 +64031TIP3 OH2 2155 4.386 6.454 9.948 0.2474 -0.1665 0.5856 +64031TIP3 H1 2156 4.388 6.548 9.966 0.4317 0.1504 -0.9610 +64031TIP3 H2 2157 4.477 6.429 9.938 0.1379 0.1705 -2.0381 +64032TIP3 OH2 2158 3.986 7.611 12.274 0.6085 -0.5568 0.5150 +64032TIP3 H1 2159 4.030 7.570 12.348 1.6768 -0.0945 0.1520 +64032TIP3 H2 2160 4.046 7.600 12.200 0.3462 0.5073 0.1121 +64033TIP3 OH2 2161 8.083 4.462 10.475 0.3307 0.6120 -0.0411 +64033TIP3 H1 2162 8.050 4.551 10.471 -1.2793 0.0208 -0.4333 +64033TIP3 H2 2163 8.022 4.416 10.532 2.3433 0.2142 1.9261 +64034TIP3 OH2 2164 10.214 2.245 12.822 0.0138 -0.5566 0.2426 +64034TIP3 H1 2165 10.134 2.292 12.799 0.5721 0.8473 1.0502 +64034TIP3 H2 2166 10.255 2.225 12.738 -0.1142 0.6435 -0.1219 +64035TIP3 OH2 2167 1.797 5.744 12.035 -0.6132 0.1358 -0.6549 +64035TIP3 H1 2168 1.873 5.746 11.977 -0.3882 0.3052 -0.3641 +64035TIP3 H2 2169 1.744 5.672 12.004 -0.0559 -0.3367 -0.5280 +64036TIP3 OH2 2170 5.643 2.022 14.086 -0.5280 0.1843 -0.0746 +64036TIP3 H1 2171 5.557 2.014 14.128 -1.0791 1.5583 -0.8626 +64036TIP3 H2 2172 5.660 1.935 14.051 -0.3804 -0.8178 2.2742 +64037TIP3 OH2 2173 11.227 1.250 13.887 -0.2639 -0.1901 -0.5531 +64037TIP3 H1 2174 11.257 1.323 13.941 -0.8537 -0.3084 -0.0475 +64037TIP3 H2 2175 11.160 1.207 13.941 -0.2523 -0.8214 -1.0368 +64038TIP3 OH2 2176 1.651 2.235 7.993 0.5581 0.5330 0.5033 +64038TIP3 H1 2177 1.636 2.171 8.062 -0.5961 0.4258 0.1664 +64038TIP3 H2 2178 1.581 2.299 8.003 -1.7173 -1.1931 -2.5179 +64039TIP3 OH2 2179 2.521 9.229 13.479 -0.0399 0.1711 0.9625 +64039TIP3 H1 2180 2.613 9.254 13.486 -0.2602 1.3055 0.0761 +64039TIP3 H2 2181 2.490 9.228 13.569 0.2906 1.9940 1.1343 +64040TIP3 OH2 2182 4.394 8.041 11.927 -0.0771 0.0426 0.3712 +64040TIP3 H1 2183 4.395 8.134 11.949 1.0015 0.7147 -2.2452 +64040TIP3 H2 2184 4.301 8.019 11.921 -0.3488 0.7875 1.5171 +64041TIP3 OH2 2185 8.075 9.458 13.989 -0.0031 0.1499 -0.0189 +64041TIP3 H1 2186 8.107 9.380 13.944 -0.6838 -0.2014 0.0868 +64041TIP3 H2 2187 8.073 9.432 14.082 -1.4512 -0.1668 -0.1100 +64042TIP3 OH2 2188 7.718 10.185 10.319 -0.0746 0.3241 -0.0784 +64042TIP3 H1 2189 7.691 10.265 10.274 -0.6213 -0.8569 -1.9418 +64042TIP3 H2 2190 7.660 10.180 10.395 -1.0276 0.9587 -0.7374 +64043TIP3 OH2 2191 3.103 6.074 14.819 -0.5232 0.7291 -0.1853 +64043TIP3 H1 2192 3.028 6.113 14.863 -0.9797 0.0086 -0.3142 +64043TIP3 H2 2193 3.112 5.988 14.859 0.1399 0.7503 -0.2782 +64044TIP3 OH2 2194 10.459 0.768 11.008 -0.8718 -0.1564 -0.0705 +64044TIP3 H1 2195 10.446 0.705 10.937 -1.3797 0.1026 -0.2137 +64044TIP3 H2 2196 10.476 0.851 10.964 1.5652 -0.4869 0.1016 +64045TIP3 OH2 2197 9.856 9.731 7.165 -0.2495 -0.0594 0.0724 +64045TIP3 H1 2198 9.867 9.816 7.207 0.8126 -0.5286 0.7712 +64045TIP3 H2 2199 9.782 9.691 7.211 -0.4992 0.3124 0.0017 +64046TIP3 OH2 2200 9.963 5.256 10.552 0.1554 -0.3288 0.4924 +64046TIP3 H1 2201 10.056 5.263 10.531 0.9354 -0.9217 3.3118 +64046TIP3 H2 2202 9.931 5.346 10.552 0.6436 -0.1452 -0.7664 +64047TIP3 OH2 2203 10.310 10.065 11.992 0.3688 -0.0535 0.8474 +64047TIP3 H1 2204 10.291 10.158 12.005 -0.2952 -0.0928 0.2298 +64047TIP3 H2 2205 10.401 10.055 12.019 0.2469 0.6440 1.5500 +64048TIP3 OH2 2206 2.157 0.028 13.194 -0.5944 0.1378 -0.0623 +64048TIP3 H1 2207 2.103 0.029 13.274 0.2404 0.4410 0.5105 +64048TIP3 H2 2208 2.211 -0.051 13.203 -1.1433 -0.3375 -0.7886 +64049TIP3 OH2 2209 4.167 10.794 13.850 -0.0707 0.0146 -0.0063 +64049TIP3 H1 2210 4.079 10.760 13.838 0.7768 -2.9472 1.2522 +64049TIP3 H2 2211 4.215 10.766 13.773 0.1730 0.1644 0.0871 +64050TIP3 OH2 2212 4.900 0.143 9.470 -0.2511 0.2955 -0.2121 +64050TIP3 H1 2213 4.806 0.152 9.486 -0.2715 -0.4232 0.0887 +64050TIP3 H2 2214 4.906 0.074 9.403 0.1481 -1.1684 1.2565 +64051TIP3 OH2 2215 6.538 9.744 12.742 0.1307 0.3029 0.0339 +64051TIP3 H1 2216 6.481 9.820 12.755 -1.1026 -0.8595 1.8175 +64051TIP3 H2 2217 6.623 9.782 12.717 0.1175 2.4413 2.7577 +64052TIP3 OH2 2218 1.687 8.704 10.105 0.3894 0.3211 -0.0069 +64052TIP3 H1 2219 1.626 8.657 10.160 0.3837 -0.9688 -1.0630 +64052TIP3 H2 2220 1.712 8.641 10.037 1.1234 1.5444 -0.9188 +64053TIP3 OH2 2221 5.609 7.532 9.418 -0.0807 -0.3588 0.3059 +64053TIP3 H1 2222 5.686 7.499 9.372 -1.4737 -2.1944 -0.8426 +64053TIP3 H2 2223 5.618 7.498 9.507 0.2626 -0.8593 0.0841 +64054TIP3 OH2 2224 4.401 10.591 11.640 0.2306 0.7083 -0.1029 +64054TIP3 H1 2225 4.408 10.631 11.727 1.0328 0.3418 0.0095 +64054TIP3 H2 2226 4.482 10.617 11.596 -0.1742 0.8916 -0.7398 +64055TIP3 OH2 2227 4.063 7.934 12.643 -0.0605 0.1082 -0.1570 +64055TIP3 H1 2228 4.125 7.959 12.575 0.0368 0.1140 -0.0675 +64055TIP3 H2 2229 4.103 7.857 12.685 0.2567 0.5723 0.4065 +64056TIP3 OH2 2230 7.649 5.994 13.533 -0.1133 0.1448 -0.1379 +64056TIP3 H1 2231 7.607 5.949 13.606 0.4476 -1.7951 -0.9673 +64056TIP3 H2 2232 7.667 5.926 13.469 -0.0390 1.6996 -1.8622 +64057TIP3 OH2 2233 3.479 10.136 13.859 0.3403 -0.2224 0.4334 +64057TIP3 H1 2234 3.441 10.060 13.815 2.3297 -0.8392 -0.3267 +64057TIP3 H2 2235 3.533 10.098 13.928 2.0222 0.4210 -0.4855 +64058TIP3 OH2 2236 9.439 10.283 13.490 -0.5999 -0.3010 -0.0300 +64058TIP3 H1 2237 9.500 10.353 13.467 -1.0939 -0.0509 -0.6077 +64058TIP3 H2 2238 9.476 10.244 13.569 -0.2239 0.4944 0.1983 +64059TIP3 OH2 2239 2.827 3.534 14.380 -0.0832 0.3243 0.7545 +64059TIP3 H1 2240 2.796 3.483 14.455 -0.4502 2.8613 2.4686 +64059TIP3 H2 2241 2.884 3.601 14.419 -1.4750 2.6767 -1.0021 +64060TIP3 OH2 2242 0.825 7.404 12.170 0.4046 -0.0139 0.3131 +64060TIP3 H1 2243 0.880 7.332 12.139 0.4055 0.7217 -1.4680 +64060TIP3 H2 2244 0.755 7.361 12.219 0.6341 -1.1979 -0.3673 +64061TIP3 OH2 2245 1.257 3.661 10.897 -0.2488 -0.1224 0.4866 +64061TIP3 H1 2246 1.161 3.663 10.904 -0.2244 -0.3223 0.9104 +64061TIP3 H2 2247 1.287 3.653 10.988 0.1367 -1.1369 0.2875 +64062TIP3 OH2 2248 4.302 11.040 14.581 -0.1547 -0.1748 -0.5848 +64062TIP3 H1 2249 4.213 11.040 14.548 -0.7810 0.5063 1.0124 +64062TIP3 H2 2250 4.299 10.985 14.659 -0.7804 4.6227 3.2481 +64063TIP3 OH2 2251 9.330 9.115 11.065 0.1957 0.1885 -0.0109 +64063TIP3 H1 2252 9.318 9.022 11.048 -1.2120 0.2369 0.6175 +64063TIP3 H2 2253 9.366 9.150 10.983 -0.0411 -0.7603 -0.5318 +64064TIP3 OH2 2254 10.749 8.301 10.281 -0.5787 -0.0684 -1.0695 +64064TIP3 H1 2255 10.699 8.221 10.292 -0.9849 0.3429 0.2425 +64064TIP3 H2 2256 10.701 8.367 10.331 1.5886 0.2013 0.8269 +64065TIP3 OH2 2257 10.956 5.852 7.259 0.1775 -0.2050 -0.3062 +64065TIP3 H1 2258 10.969 5.809 7.344 0.0215 0.8243 0.2567 +64065TIP3 H2 2259 11.017 5.927 7.260 -0.9452 0.7382 -0.4344 +64066TIP3 OH2 2260 8.184 4.567 14.994 0.5887 0.1376 0.3203 +64066TIP3 H1 2261 8.126 4.626 15.043 -0.2608 -1.0712 0.8345 +64066TIP3 H2 2262 8.155 4.576 14.903 -0.7058 -0.7230 0.6151 +64067TIP3 OH2 2263 11.406 8.485 13.810 0.0026 0.0108 0.2150 +64067TIP3 H1 2264 11.335 8.439 13.855 -0.0930 -1.7457 -1.5849 +64067TIP3 H2 2265 11.419 8.436 13.729 1.9681 1.4478 -0.4252 +64068TIP3 OH2 2266 7.179 10.840 14.004 -0.3985 0.1894 -0.1284 +64068TIP3 H1 2267 7.265 10.867 14.037 -0.4796 -0.1022 0.3411 +64068TIP3 H2 2268 7.132 10.811 14.083 0.3616 -3.2213 -0.7561 +64069TIP3 OH2 2269 8.785 5.765 9.174 -0.6357 -0.7931 0.0314 +64069TIP3 H1 2270 8.792 5.683 9.223 1.5501 -1.3972 -1.1584 +64069TIP3 H2 2271 8.799 5.740 9.083 -0.4518 0.8415 -0.4214 +64070TIP3 OH2 2272 1.921 8.658 11.363 -0.3417 0.0594 0.0710 +64070TIP3 H1 2273 1.909 8.733 11.422 2.2511 0.9187 -0.3599 +64070TIP3 H2 2274 1.899 8.582 11.416 -0.3190 0.9706 1.4382 +64071TIP3 OH2 2275 4.108 9.633 11.820 -0.6159 0.0692 0.2200 +64071TIP3 H1 2276 4.114 9.574 11.895 0.2373 1.5264 1.3475 +64071TIP3 H2 2277 4.142 9.581 11.746 0.0492 -0.8705 1.1527 +64072TIP3 OH2 2278 3.180 6.793 14.319 -0.2816 0.1935 0.5125 +64072TIP3 H1 2279 3.219 6.767 14.236 1.4970 -0.1836 1.4259 +64072TIP3 H2 2280 3.110 6.854 14.294 1.3392 1.5034 -1.1839 +64073TIP3 OH2 2281 11.553 3.968 13.637 0.0513 -0.3979 0.2126 +64073TIP3 H1 2282 11.488 3.955 13.568 -0.0095 1.8350 -0.2173 +64073TIP3 H2 2283 11.552 3.886 13.686 2.1932 -3.4170 -4.0764 +64074TIP3 OH2 2284 3.401 10.023 11.587 0.2922 -0.5061 0.4037 +64074TIP3 H1 2285 3.330 9.985 11.535 -1.2250 1.4184 0.9305 +64074TIP3 H2 2286 3.477 9.969 11.568 -1.5682 -3.4560 0.7307 +64075TIP3 OH2 2287 6.265 11.322 13.905 -0.1131 0.0930 0.0711 +64075TIP3 H1 2288 6.248 11.297 13.996 -1.0440 1.2292 0.2421 +64075TIP3 H2 2289 6.188 11.374 13.881 1.6097 2.6594 -0.2768 +64076TIP3 OH2 2290 6.850 3.353 13.804 -0.3154 0.4783 -0.0518 +64076TIP3 H1 2291 6.873 3.263 13.780 0.4388 0.6199 0.1190 +64076TIP3 H2 2292 6.858 3.354 13.900 2.9560 1.5640 -0.2244 +64077TIP3 OH2 2293 9.793 2.993 13.912 0.1605 -0.3247 -0.1786 +64077TIP3 H1 2294 9.874 3.044 13.917 0.3174 -0.4274 -1.3644 +64077TIP3 H2 2295 9.725 3.057 13.890 -0.1796 -0.1664 1.2383 +64078TIP3 OH2 2296 2.146 1.512 11.694 -0.2297 -0.2563 -0.3814 +64078TIP3 H1 2297 2.195 1.450 11.748 -0.6983 -0.6778 -0.4277 +64078TIP3 H2 2298 2.174 1.493 11.604 1.9261 1.6697 -0.1932 +64079TIP3 OH2 2299 4.248 5.158 8.909 0.2165 0.1413 -0.1845 +64079TIP3 H1 2300 4.327 5.204 8.880 -0.4033 2.9598 2.1624 +64079TIP3 H2 2301 4.178 5.223 8.904 -1.3871 -1.4297 0.5629 +64080TIP3 OH2 2302 6.091 5.185 12.506 -0.0865 0.2003 -0.4272 +64080TIP3 H1 2303 6.140 5.236 12.571 -0.4123 0.7845 -0.6358 +64080TIP3 H2 2304 6.032 5.249 12.465 1.3774 0.2912 -2.5851 +64081TIP3 OH2 2305 5.122 2.340 11.049 -0.0348 0.1809 0.3215 +64081TIP3 H1 2306 5.173 2.302 10.978 -2.4435 -1.3583 -0.6980 +64081TIP3 H2 2307 5.172 2.318 11.128 1.7609 0.3245 -0.7018 +64082TIP3 OH2 2308 2.107 10.893 14.807 -0.1582 -0.5037 -0.1479 +64082TIP3 H1 2309 2.044 10.964 14.821 0.5079 -0.1144 1.0288 +64082TIP3 H2 2310 2.078 10.851 14.726 -1.7907 -0.1933 0.2300 +64083TIP3 OH2 2311 11.104 10.837 14.593 0.7592 -0.3666 -0.1863 +64083TIP3 H1 2312 11.163 10.785 14.538 0.9277 0.0198 -0.3760 +64083TIP3 H2 2313 11.096 10.920 14.547 -0.3836 -0.6078 -0.4561 +64084TIP3 OH2 2314 0.425 3.292 9.149 0.1854 -0.1952 0.2503 +64084TIP3 H1 2315 0.340 3.335 9.151 -0.1931 -0.9107 -0.2160 +64084TIP3 H2 2316 0.486 3.361 9.123 -0.1431 0.4810 1.2217 +64085TIP3 OH2 2317 6.515 10.849 13.360 -0.1823 0.0719 0.5207 +64085TIP3 H1 2318 6.593 10.894 13.328 0.1256 -1.0144 -0.3230 +64085TIP3 H2 2319 6.451 10.919 13.375 0.6387 0.8824 0.3071 +64086TIP3 OH2 2320 2.596 6.594 9.129 -0.0506 -0.3666 0.3308 +64086TIP3 H1 2321 2.639 6.554 9.204 1.4169 0.1223 -0.2204 +64086TIP3 H2 2322 2.592 6.688 9.151 -0.3011 -0.3280 0.1235 +64087TIP3 OH2 2323 6.055 9.388 12.239 -0.3304 0.3026 -0.3738 +64087TIP3 H1 2324 6.143 9.360 12.266 -0.0080 1.3892 -0.2249 +64087TIP3 H2 2325 6.057 9.483 12.249 -1.5449 0.3328 -0.3438 +64088TIP3 OH2 2326 9.109 8.013 12.071 -0.0090 -0.0172 0.0234 +64088TIP3 H1 2327 9.014 8.002 12.083 0.0721 -0.5028 0.2846 +64088TIP3 H2 2328 9.123 7.999 11.977 -0.3357 1.2171 -0.2225 +64089TIP3 OH2 2329 9.444 7.170 13.836 0.0575 -0.2420 0.0788 +64089TIP3 H1 2330 9.387 7.094 13.829 -0.8862 0.4773 -0.3691 +64089TIP3 H2 2331 9.503 7.162 13.761 -0.5722 -0.1275 -0.4487 +64090TIP3 OH2 2332 3.752 3.176 9.749 0.1371 -0.4814 0.1476 +64090TIP3 H1 2333 3.738 3.270 9.755 0.5638 -0.3775 -0.5038 +64090TIP3 H2 2334 3.669 3.142 9.715 -0.7215 -0.5788 2.1878 +64091TIP3 OH2 2335 6.009 2.882 13.618 -0.0579 -0.4757 0.3787 +64091TIP3 H1 2336 5.930 2.829 13.611 -0.0588 -0.6834 1.6507 +64091TIP3 H2 2337 5.979 2.965 13.657 0.4149 -0.7494 1.3526 +64092TIP3 OH2 2338 8.130 0.058 10.295 -0.6323 -0.1615 0.5024 +64092TIP3 H1 2339 8.052 0.009 10.270 -0.3964 -0.2486 -0.0876 +64092TIP3 H2 2340 8.203 0.012 10.252 -0.3875 0.5854 0.0891 +64093TIP3 OH2 2341 9.804 10.054 12.690 0.4207 0.0598 0.1224 +64093TIP3 H1 2342 9.783 9.986 12.754 0.1285 0.6137 0.6196 +64093TIP3 H2 2343 9.887 10.026 12.653 0.0130 -0.8796 -0.1061 +64094TIP3 OH2 2344 8.284 10.891 14.131 0.1413 0.0474 -0.3523 +64094TIP3 H1 2345 8.304 10.812 14.182 -1.3149 0.7831 1.5250 +64094TIP3 H2 2346 8.204 10.869 14.084 -0.3729 0.4216 0.3200 +64095TIP3 OH2 2347 11.501 11.222 7.963 0.1740 -0.2281 0.1036 +64095TIP3 H1 2348 11.576 11.184 7.917 0.4892 0.1793 0.2706 +64095TIP3 H2 2349 11.441 11.250 7.893 1.1581 1.4295 -0.1280 +64096TIP3 OH2 2350 2.614 11.411 11.381 -0.6117 -0.1309 -0.1401 +64096TIP3 H1 2351 2.531 11.440 11.419 -0.8931 -0.5459 -0.4351 +64096TIP3 H2 2352 2.677 11.418 11.452 -0.9141 0.1091 0.1075 +64097TIP3 OH2 2353 10.495 5.894 12.727 -0.0224 -0.0912 -0.2490 +64097TIP3 H1 2354 10.496 5.873 12.820 0.9812 0.5773 -0.0882 +64097TIP3 H2 2355 10.415 5.944 12.714 1.4001 2.7500 0.9820 +64098TIP3 OH2 2356 10.250 4.586 13.689 0.2367 0.0673 -0.6375 +64098TIP3 H1 2357 10.345 4.599 13.681 0.9948 -2.6385 2.2031 +64098TIP3 H2 2358 10.218 4.668 13.728 1.7640 0.3316 0.1423 +64099TIP3 OH2 2359 7.018 6.753 14.421 0.2067 0.1017 0.0187 +64099TIP3 H1 2360 7.008 6.779 14.329 1.0441 0.3751 -0.0029 +64099TIP3 H2 2361 7.082 6.815 14.456 -0.9008 0.6941 1.0824 +64100TIP3 OH2 2362 1.600 0.388 11.831 0.3927 0.6159 0.8021 +64100TIP3 H1 2363 1.684 0.429 11.810 -0.3007 0.5051 -2.7303 +64100TIP3 H2 2364 1.535 0.454 11.808 -0.5925 0.3902 2.7251 +64101TIP3 OH2 2365 5.058 6.359 7.565 -0.3442 0.4150 -0.5387 +64101TIP3 H1 2366 5.001 6.303 7.619 0.7064 0.7398 0.9942 +64101TIP3 H2 2367 5.006 6.437 7.548 -0.4548 0.6536 0.7433 +64102TIP3 OH2 2368 0.972 10.670 8.572 0.0889 -0.1374 0.0123 +64102TIP3 H1 2369 1.007 10.743 8.520 0.3944 0.7480 1.4172 +64102TIP3 H2 2370 0.888 10.702 8.605 0.3720 -0.3038 0.8977 +64103TIP3 OH2 2371 7.441 3.609 12.793 0.3457 0.0895 -0.6681 +64103TIP3 H1 2372 7.373 3.549 12.822 -0.4694 0.6191 -1.4497 +64103TIP3 H2 2373 7.504 3.553 12.747 0.9186 -0.5325 0.8050 +64104TIP3 OH2 2374 1.380 0.834 14.705 -0.1150 0.5307 0.6330 +64104TIP3 H1 2375 1.377 0.793 14.791 2.5842 -3.9409 -1.0312 +64104TIP3 H2 2376 1.299 0.806 14.662 0.1153 -0.1769 0.6510 +64105TIP3 OH2 2377 7.926 0.577 14.003 0.5720 -0.3633 0.2339 +64105TIP3 H1 2378 7.881 0.508 14.053 -0.2725 -1.4846 -1.9682 +64105TIP3 H2 2379 8.015 0.544 13.993 0.2094 -1.0859 -0.6858 +64106TIP3 OH2 2380 5.527 6.572 9.867 -0.2448 0.1887 -0.4573 +64106TIP3 H1 2381 5.560 6.482 9.857 1.4198 0.7546 -0.5069 +64106TIP3 H2 2382 5.456 6.564 9.930 0.7320 -1.0114 0.5720 +64107TIP3 OH2 2383 6.058 8.089 15.263 0.2436 0.2019 0.1175 +64107TIP3 H1 2384 5.973 8.048 15.247 0.5318 -0.8753 1.1142 +64107TIP3 H2 2385 6.059 8.167 15.208 -2.2265 1.3976 1.6140 +64108TIP3 OH2 2386 3.857 5.781 13.319 0.1094 -0.3991 0.4528 +64108TIP3 H1 2387 3.794 5.746 13.382 0.2504 -1.6623 -0.0809 +64108TIP3 H2 2388 3.806 5.838 13.262 -0.5103 -1.2402 0.1600 +64109TIP3 OH2 2389 7.388 2.828 10.692 -0.2814 0.1898 0.3470 +64109TIP3 H1 2390 7.337 2.793 10.619 0.1295 0.5191 -0.1090 +64109TIP3 H2 2391 7.347 2.912 10.712 0.3009 0.6410 -0.2820 +64110TIP3 OH2 2392 2.655 4.419 13.818 0.1601 0.0228 -0.3454 +64110TIP3 H1 2393 2.695 4.505 13.825 0.8855 -0.4409 1.9027 +64110TIP3 H2 2394 2.561 4.435 13.824 0.0064 0.8925 -3.2877 +64111TIP3 OH2 2395 4.175 2.934 8.542 -0.6365 0.3788 0.2192 +64111TIP3 H1 2396 4.262 2.894 8.546 -1.3095 -1.0642 1.6593 +64111TIP3 H2 2397 4.133 2.891 8.468 0.4364 2.4652 -1.7405 +64112TIP3 OH2 2398 4.620 6.504 8.636 0.4301 0.6870 -0.1935 +64112TIP3 H1 2399 4.531 6.537 8.632 0.5372 1.0299 0.1095 +64112TIP3 H2 2400 4.675 6.581 8.619 0.6486 0.2249 -1.6860 +64113TIP3 OH2 2401 8.625 10.206 11.930 -0.1732 0.4411 -0.1621 +64113TIP3 H1 2402 8.639 10.215 11.835 -2.6986 -1.2802 -0.8088 +64113TIP3 H2 2403 8.642 10.114 11.948 -1.4944 0.3370 0.6758 +64114TIP3 OH2 2404 0.225 5.917 13.016 -0.0202 -0.0949 -0.2350 +64114TIP3 H1 2405 0.305 5.889 12.970 -0.7700 0.4717 -1.9951 +64114TIP3 H2 2406 0.189 5.836 13.052 1.1376 -0.4178 0.2553 +64115TIP3 OH2 2407 11.389 3.946 8.582 0.4469 0.1881 0.1678 +64115TIP3 H1 2408 11.324 3.893 8.535 0.4434 1.3224 -1.1792 +64115TIP3 H2 2409 11.441 3.987 8.512 0.1245 2.3363 1.1293 +64116TIP3 OH2 2410 7.294 9.716 7.433 -0.0087 -0.0792 -0.2289 +64116TIP3 H1 2411 7.226 9.655 7.404 -0.5130 0.4428 -0.1756 +64116TIP3 H2 2412 7.346 9.733 7.354 0.9025 -1.5162 0.0265 +64117TIP3 OH2 2413 6.280 8.268 13.925 0.5355 0.3309 -0.3291 +64117TIP3 H1 2414 6.204 8.302 13.878 0.1770 0.5008 0.3627 +64117TIP3 H2 2415 6.292 8.329 13.998 0.8498 -0.1389 0.0148 +64118TIP3 OH2 2416 9.605 3.196 13.914 -0.3143 -0.1452 -0.0337 +64118TIP3 H1 2417 9.621 3.282 13.953 0.9703 -1.5527 2.8564 +64118TIP3 H2 2418 9.533 3.160 13.966 0.9476 -1.8304 0.6052 +64119TIP3 OH2 2419 8.880 10.018 7.883 0.6784 0.0088 -0.6241 +64119TIP3 H1 2420 8.934 9.943 7.857 0.5190 -1.0163 1.7022 +64119TIP3 H2 2421 8.805 10.015 7.825 0.5582 -1.8456 -0.4348 +64120TIP3 OH2 2422 10.330 8.385 12.094 0.8979 0.3777 -0.4486 +64120TIP3 H1 2423 10.323 8.290 12.098 0.1683 0.4775 1.1529 +64120TIP3 H2 2424 10.252 8.413 12.045 1.3674 0.1481 -1.3554 +64121TIP3 OH2 2425 10.052 10.001 14.586 0.0488 -0.5088 0.3176 +64121TIP3 H1 2426 10.033 9.926 14.530 -0.7190 -0.3095 0.3070 +64121TIP3 H2 2427 10.012 9.979 14.670 -0.7324 0.1631 0.1297 +64122TIP3 OH2 2428 4.964 5.300 13.427 0.5821 0.4890 0.1947 +64122TIP3 H1 2429 4.918 5.360 13.486 1.8261 -0.1005 1.8654 +64122TIP3 H2 2430 4.925 5.316 13.341 -2.0275 0.7130 1.2984 +64123TIP3 OH2 2431 4.581 2.865 12.183 0.2696 -0.1991 0.6544 +64123TIP3 H1 2432 4.647 2.856 12.113 -1.0911 -0.9424 -0.5992 +64123TIP3 H2 2433 4.601 2.949 12.224 2.1239 -0.4952 0.4733 +64124TIP3 OH2 2434 3.495 6.179 13.165 -0.2335 0.3007 -0.4544 +64124TIP3 H1 2435 3.507 6.228 13.083 -0.6167 -0.3569 -0.9146 +64124TIP3 H2 2436 3.422 6.120 13.147 -0.1645 -0.0189 0.2904 +64125TIP3 OH2 2437 5.539 0.751 12.375 -0.0871 -0.1142 -0.5547 +64125TIP3 H1 2438 5.574 0.777 12.461 -0.4156 -0.9563 -0.1568 +64125TIP3 H2 2439 5.445 0.770 12.382 -0.5743 -2.5534 0.2153 +64126TIP3 OH2 2440 7.647 6.505 10.196 -0.5684 -0.4928 -0.4727 +64126TIP3 H1 2441 7.647 6.434 10.261 0.4378 0.8465 1.0884 +64126TIP3 H2 2442 7.559 6.504 10.160 -1.2245 -1.1818 1.0608 +64127TIP3 OH2 2443 5.065 6.149 12.385 0.9071 0.4430 0.2444 +64127TIP3 H1 2444 4.996 6.150 12.318 1.4300 -0.7751 -0.3437 +64127TIP3 H2 2445 5.132 6.090 12.350 0.8914 -0.8106 2.1525 +64128TIP3 OH2 2446 7.574 8.120 11.404 -0.1586 -0.0754 -0.1882 +64128TIP3 H1 2447 7.635 8.046 11.400 -0.0993 0.0097 -0.9957 +64128TIP3 H2 2448 7.614 8.187 11.348 0.2158 0.9015 1.1894 +64129TIP3 OH2 2449 3.971 11.528 7.926 -0.5067 -0.0804 0.1667 +64129TIP3 H1 2450 4.023 11.450 7.904 -0.8356 -0.8835 1.9962 +64129TIP3 H2 2451 3.940 11.561 7.842 0.8816 -1.0385 -0.7772 +64130TIP3 OH2 2452 2.695 6.493 10.862 -0.1975 -0.1879 -0.2926 +64130TIP3 H1 2453 2.663 6.425 10.922 0.0550 -0.1353 -0.0947 +64130TIP3 H2 2454 2.786 6.468 10.846 -0.5998 -0.8677 -1.5879 +64131TIP3 OH2 2455 8.326 2.317 9.466 0.2534 0.1482 -0.2620 +64131TIP3 H1 2456 8.376 2.329 9.546 0.0592 1.3892 -0.3082 +64131TIP3 H2 2457 8.258 2.254 9.489 1.7549 -1.5334 -0.1834 +64132TIP3 OH2 2458 9.588 5.312 10.843 -0.0314 -0.1343 -0.7413 +64132TIP3 H1 2459 9.584 5.262 10.925 1.0708 1.2211 0.1968 +64132TIP3 H2 2460 9.654 5.267 10.790 -1.5927 -1.7114 -1.4225 +64133TIP3 OH2 2461 2.970 8.688 14.402 0.2065 0.1748 0.1392 +64133TIP3 H1 2462 3.014 8.738 14.470 -0.8910 0.6531 0.5221 +64133TIP3 H2 2463 2.938 8.610 14.446 0.8257 -0.2647 -0.1801 +64134TIP3 OH2 2464 3.529 7.390 15.283 -0.3439 0.3380 0.6618 +64134TIP3 H1 2465 3.483 7.309 15.263 -0.1645 0.3377 0.2455 +64134TIP3 H2 2466 3.546 7.430 15.198 -0.2136 0.6910 0.8523 +64135TIP3 OH2 2467 0.781 6.432 12.771 -0.0217 0.5358 0.1018 +64135TIP3 H1 2468 0.719 6.365 12.798 1.4362 -0.4091 1.3289 +64135TIP3 H2 2469 0.785 6.492 12.845 1.0714 0.1365 0.3987 +64136TIP3 OH2 2470 11.134 10.547 14.347 -0.0413 -0.1036 -0.3739 +64136TIP3 H1 2471 11.093 10.574 14.265 -0.9360 1.0066 0.4052 +64136TIP3 H2 2472 11.224 10.580 14.342 -0.9412 2.7128 0.3152 +64137TIP3 OH2 2473 1.493 3.056 7.248 -0.2085 -0.3541 0.0824 +64137TIP3 H1 2474 1.403 3.075 7.276 -0.0018 1.1001 -0.1704 +64137TIP3 H2 2475 1.505 2.963 7.270 -1.9095 -0.7119 -0.2928 +64138TIP3 OH2 2476 3.467 0.204 11.798 -0.1862 0.3242 -0.6020 +64138TIP3 H1 2477 3.413 0.127 11.814 0.8742 -0.3516 -0.2319 +64138TIP3 H2 2478 3.483 0.203 11.703 0.2802 -0.2190 -0.5180 +64139TIP3 OH2 2479 8.659 1.814 12.839 -0.6466 -0.2610 -0.0670 +64139TIP3 H1 2480 8.638 1.734 12.789 -0.7481 -1.2549 1.4911 +64139TIP3 H2 2481 8.624 1.797 12.927 -0.4149 1.3997 0.3784 +64140TIP3 OH2 2482 2.114 1.475 8.731 0.2998 0.2098 0.1822 +64140TIP3 H1 2483 2.070 1.541 8.784 0.5263 2.1149 -1.8423 +64140TIP3 H2 2484 2.200 1.465 8.771 0.4016 1.4650 0.3154 +64141TIP3 OH2 2485 4.724 3.129 9.602 -0.1279 0.0822 -0.4593 +64141TIP3 H1 2486 4.671 3.075 9.660 -0.1408 0.3734 -0.2015 +64141TIP3 H2 2487 4.667 3.201 9.576 0.9496 1.9786 2.0496 +64142TIP3 OH2 2488 7.547 7.481 9.794 -0.3232 0.4389 -0.7241 +64142TIP3 H1 2489 7.504 7.396 9.800 1.6778 -0.5921 -0.0526 +64142TIP3 H2 2490 7.518 7.528 9.872 0.2793 -0.5028 0.0863 +64143TIP3 OH2 2491 6.279 10.100 13.740 -0.4933 -0.1074 -0.1511 +64143TIP3 H1 2492 6.369 10.128 13.757 -0.1978 -1.9496 1.7533 +64143TIP3 H2 2493 6.277 10.082 13.646 2.1625 -3.0813 0.1901 +64144TIP3 OH2 2494 5.405 9.346 7.572 0.5679 -0.1977 -0.8400 +64144TIP3 H1 2495 5.351 9.290 7.516 0.1467 -1.1782 0.5052 +64144TIP3 H2 2496 5.383 9.435 7.545 -0.1438 -0.6344 -1.7556 +64145TIP3 OH2 2497 5.014 7.925 12.191 -0.3145 -1.1062 0.1149 +64145TIP3 H1 2498 5.097 7.967 12.215 -0.3920 0.0339 -1.3919 +64145TIP3 H2 2499 5.030 7.832 12.201 1.4374 -0.9612 -0.8962 +64146TIP3 OH2 2500 1.348 3.062 7.922 0.0123 0.7286 0.1569 +64146TIP3 H1 2501 1.331 2.977 7.964 0.2348 0.5608 -0.0963 +64146TIP3 H2 2502 1.386 3.040 7.837 0.5912 1.0921 0.3196 +64147TIP3 OH2 2503 4.179 4.690 8.351 -0.1960 0.2060 -0.0185 +64147TIP3 H1 2504 4.181 4.736 8.434 2.7057 -1.8852 1.2484 +64147TIP3 H2 2505 4.098 4.719 8.308 -0.2536 3.6699 2.1294 +64148TIP3 OH2 2506 7.600 9.624 9.436 -0.1158 0.0237 0.2271 +64148TIP3 H1 2507 7.518 9.617 9.389 0.6751 1.6551 -1.4971 +64148TIP3 H2 2508 7.665 9.584 9.378 0.6189 0.5456 0.6673 +64149TIP3 OH2 2509 1.536 4.896 7.527 0.3199 0.0700 0.4431 +64149TIP3 H1 2510 1.488 4.891 7.609 -0.8824 -1.1838 -0.2903 +64149TIP3 H2 2511 1.485 4.956 7.473 -0.7912 -1.6754 -0.5274 +64150TIP3 OH2 2512 9.037 11.574 10.789 -0.5532 0.8885 -0.3282 +64150TIP3 H1 2513 8.945 11.601 10.788 -0.8030 0.1018 -1.9765 +64150TIP3 H2 2514 9.041 11.502 10.726 0.4653 -1.5480 2.3043 +64151TIP3 OH2 2515 3.482 10.629 10.021 -0.2156 -0.1912 -0.1231 +64151TIP3 H1 2516 3.488 10.621 9.926 -0.7564 -0.5134 -0.1366 +64151TIP3 H2 2517 3.433 10.709 10.036 -1.2656 -0.8098 -0.1530 +64152TIP3 OH2 2518 8.555 7.800 13.182 -0.4193 0.1836 -0.0325 +64152TIP3 H1 2519 8.612 7.729 13.213 0.3843 0.1058 -1.6004 +64152TIP3 H2 2520 8.538 7.779 13.091 -0.2508 1.9555 -0.5049 +64153TIP3 OH2 2521 1.694 3.157 14.612 0.2189 0.2688 1.1517 +64153TIP3 H1 2522 1.767 3.143 14.673 1.1858 1.0072 0.2037 +64153TIP3 H2 2523 1.735 3.197 14.535 -1.0353 -0.2876 0.1718 +64154TIP3 OH2 2524 9.343 7.402 8.269 -0.1424 -0.0256 0.1719 +64154TIP3 H1 2525 9.431 7.376 8.297 -0.2601 -0.8924 -0.2514 +64154TIP3 H2 2526 9.285 7.362 8.334 -0.2799 -0.2206 -0.0715 +64155TIP3 OH2 2527 11.218 1.665 8.368 0.2583 -0.0842 -0.0322 +64155TIP3 H1 2528 11.234 1.571 8.378 -1.1957 -0.3097 0.3588 +64155TIP3 H2 2529 11.240 1.684 8.277 -2.3989 -1.4642 -1.0481 +64156TIP3 OH2 2530 3.018 6.558 12.775 -0.2925 -0.7286 0.3969 +64156TIP3 H1 2531 3.046 6.618 12.706 -2.5448 -0.6227 -0.4917 +64156TIP3 H2 2532 3.041 6.603 12.857 -1.3810 1.0941 -0.2549 +64157TIP3 OH2 2533 1.948 1.368 7.816 0.2356 0.9060 0.2736 +64157TIP3 H1 2534 1.856 1.355 7.797 0.1039 1.2038 0.6901 +64157TIP3 H2 2535 1.986 1.280 7.813 -0.3397 0.5905 1.5174 +64158TIP3 OH2 2536 6.007 9.674 13.271 0.1727 0.4354 0.4291 +64158TIP3 H1 2537 5.964 9.614 13.333 0.2345 -0.4383 -0.3539 +64158TIP3 H2 2538 6.101 9.662 13.288 0.2325 -0.4834 -0.4099 +64159TIP3 OH2 2539 5.432 7.149 14.627 0.6216 0.5780 0.1709 +64159TIP3 H1 2540 5.353 7.124 14.676 1.3522 2.3638 2.4618 +64159TIP3 H2 2541 5.424 7.244 14.615 1.5569 0.5039 -1.2818 +64160TIP3 OH2 2542 1.368 10.354 11.140 0.1675 0.3377 0.1852 +64160TIP3 H1 2543 1.337 10.431 11.093 -1.4430 0.0673 0.7241 +64160TIP3 H2 2544 1.397 10.387 11.225 1.1442 0.5569 -0.2214 +64161TIP3 OH2 2545 7.132 0.270 14.682 -0.0496 0.1454 -0.5890 +64161TIP3 H1 2546 7.123 0.233 14.594 0.5517 1.0833 -1.0598 +64161TIP3 H2 2547 7.204 0.220 14.722 -1.7882 -1.8553 0.2533 +64162TIP3 OH2 2548 5.703 9.253 14.772 0.0188 0.6035 -0.0151 +64162TIP3 H1 2549 5.740 9.227 14.856 0.9166 -0.4243 -0.7148 +64162TIP3 H2 2550 5.626 9.305 14.796 -0.3793 -0.5719 1.4484 +64163TIP3 OH2 2551 4.971 9.758 10.403 -0.2214 0.0225 0.0681 +64163TIP3 H1 2552 4.992 9.786 10.492 3.2819 -0.5704 -0.4268 +64163TIP3 H2 2553 5.020 9.676 10.392 -1.2877 -0.3864 -2.1328 +64164TIP3 OH2 2554 4.083 11.150 8.118 0.3433 -0.5087 -0.4403 +64164TIP3 H1 2555 4.047 11.072 8.076 0.0985 -0.7972 0.2836 +64164TIP3 H2 2556 4.006 11.205 8.137 0.3540 -0.7656 0.3882 +64165TIP3 OH2 2557 3.075 3.111 15.113 0.5018 0.2722 -0.2151 +64165TIP3 H1 2558 2.987 3.141 15.091 0.8636 -0.0878 -2.3943 +64165TIP3 H2 2559 3.093 3.149 15.199 -2.1821 -0.5312 0.8125 +64166TIP3 OH2 2560 4.939 8.965 8.591 0.3967 0.3201 -0.0902 +64166TIP3 H1 2561 5.016 8.930 8.547 0.0809 0.1461 -0.5133 +64166TIP3 H2 2562 4.963 8.968 8.683 0.6527 -0.4220 -0.1267 +64167TIP3 OH2 2563 5.372 11.594 14.643 0.2811 0.0779 0.2857 +64167TIP3 H1 2564 5.387 11.535 14.717 -0.5960 -3.1831 -1.9464 +64167TIP3 H2 2565 5.281 11.580 14.618 0.3126 1.7194 -0.9525 +64168TIP3 OH2 2566 3.821 10.193 11.196 0.2736 0.1640 0.2238 +64168TIP3 H1 2567 3.816 10.099 11.213 0.2264 0.1747 0.2704 +64168TIP3 H2 2568 3.881 10.201 11.122 0.7701 0.1361 0.6126 +64169TIP3 OH2 2569 1.281 5.510 9.813 -0.1156 -1.2328 0.7346 +64169TIP3 H1 2570 1.188 5.528 9.827 0.2667 1.2393 0.6098 +64169TIP3 H2 2571 1.289 5.500 9.719 -0.0213 0.5714 0.5092 +64170TIP3 OH2 2572 3.259 10.264 12.469 -0.1647 0.6175 0.2819 +64170TIP3 H1 2573 3.281 10.172 12.484 -1.6925 0.2292 0.2801 +64170TIP3 H2 2574 3.163 10.265 12.465 -0.1244 1.8243 -2.0428 +64171TIP3 OH2 2575 0.878 6.321 10.919 -0.3134 0.2349 -0.0447 +64171TIP3 H1 2576 0.858 6.341 11.010 1.0540 1.6199 -0.0103 +64171TIP3 H2 2577 0.967 6.286 10.921 -1.0061 -1.6478 -0.6496 +64172TIP3 OH2 2578 0.486 11.259 13.671 -0.2863 0.3301 0.3978 +64172TIP3 H1 2579 0.417 11.320 13.643 -0.8432 -0.1138 0.8013 +64172TIP3 H2 2580 0.471 11.247 13.764 -1.1479 -1.6165 0.0643 +64173TIP3 OH2 2581 1.050 7.061 13.990 0.1496 -0.1471 0.1076 +64173TIP3 H1 2582 1.046 7.079 14.084 3.5422 2.2035 -0.0115 +64173TIP3 H2 2583 0.986 7.122 13.952 -0.3842 -0.2609 0.8025 +64174TIP3 OH2 2584 1.816 3.434 13.132 -0.4969 0.3644 -0.0668 +64174TIP3 H1 2585 1.864 3.431 13.050 -1.5860 -0.5075 -0.7004 +64174TIP3 H2 2586 1.882 3.457 13.198 0.5903 0.0707 -1.0232 +64175TIP3 OH2 2587 9.842 1.711 11.787 -0.0655 0.8515 -0.0408 +64175TIP3 H1 2588 9.839 1.763 11.868 2.4558 -0.0556 0.7196 +64175TIP3 H2 2589 9.862 1.775 11.718 0.7918 1.2319 0.5419 +64176TIP3 OH2 2590 5.249 6.176 11.639 -0.6782 0.0966 0.1057 +64176TIP3 H1 2591 5.337 6.186 11.676 -1.0209 -0.5221 1.1303 +64176TIP3 H2 2592 5.248 6.235 11.563 1.8570 -2.5663 -2.2431 +64177TIP3 OH2 2593 0.722 9.215 14.268 -0.2565 -0.0915 -0.2156 +64177TIP3 H1 2594 0.755 9.199 14.179 2.3294 -0.7908 0.7619 +64177TIP3 H2 2595 0.736 9.132 14.314 0.0376 0.7350 1.2515 +64178TIP3 OH2 2596 4.086 6.696 12.345 -0.1451 -0.3062 0.2208 +64178TIP3 H1 2597 4.147 6.753 12.391 -0.5414 1.6217 -1.5270 +64178TIP3 H2 2598 4.124 6.684 12.258 -1.8306 0.2775 -0.6337 +64179TIP3 OH2 2599 6.570 11.455 11.877 -0.2768 -0.1622 -0.0451 +64179TIP3 H1 2600 6.504 11.429 11.813 0.1309 -1.7310 0.1343 +64179TIP3 H2 2601 6.522 11.462 11.959 -0.1143 -2.1803 0.2679 +64180TIP3 OH2 2602 3.231 1.712 14.727 0.0061 0.3404 0.1704 +64180TIP3 H1 2603 3.226 1.625 14.767 -1.8506 -0.1536 -1.0123 +64180TIP3 H2 2604 3.320 1.742 14.747 0.2857 -1.2799 1.6792 +64181TIP3 OH2 2605 1.871 6.989 11.184 0.3639 -0.5186 0.6091 +64181TIP3 H1 2606 1.875 6.982 11.089 0.9646 0.8359 0.5158 +64181TIP3 H2 2607 1.962 7.000 11.212 0.3038 -1.9314 1.4516 +64182TIP3 OH2 2608 2.578 9.368 14.248 0.2127 0.0528 -0.0696 +64182TIP3 H1 2609 2.518 9.401 14.315 0.5951 1.2893 -0.3247 +64182TIP3 H2 2610 2.540 9.284 14.221 -1.2130 0.6533 0.0029 +64183TIP3 OH2 2611 2.084 7.288 10.627 0.3403 0.3614 -0.1794 +64183TIP3 H1 2612 1.989 7.287 10.617 0.4150 -1.1153 -0.9289 +64183TIP3 H2 2613 2.118 7.284 10.538 1.1274 0.8734 0.0819 +64184TIP3 OH2 2614 0.867 7.130 12.208 -0.7971 0.1871 -0.6167 +64184TIP3 H1 2615 0.862 7.055 12.148 1.5976 -0.6540 0.1376 +64184TIP3 H2 2616 0.960 7.141 12.225 -1.2416 2.1395 0.8262 +64185TIP3 OH2 2617 5.368 2.677 13.265 -0.1811 -0.3411 -0.2827 +64185TIP3 H1 2618 5.297 2.623 13.300 0.8260 -1.4221 0.1855 +64185TIP3 H2 2619 5.443 2.656 13.321 0.6032 0.4873 -0.9935 +64186TIP3 OH2 2620 9.262 5.829 10.000 -0.4238 -0.4162 -0.2942 +64186TIP3 H1 2621 9.344 5.866 9.970 -0.5658 -1.1394 -1.6279 +64186TIP3 H2 2622 9.195 5.875 9.951 -0.8343 0.1305 0.7429 +64187TIP3 OH2 2623 6.208 8.999 15.468 -0.3992 0.1677 -0.1767 +64187TIP3 H1 2624 6.166 8.987 15.382 -0.0694 0.4605 -0.3816 +64187TIP3 H2 2625 6.157 8.944 15.527 -0.6346 -0.0323 -0.5592 +64188TIP3 OH2 2626 1.656 10.478 11.213 0.1576 -0.4079 0.2504 +64188TIP3 H1 2627 1.628 10.520 11.294 -0.5706 -1.7331 0.7210 +64188TIP3 H2 2628 1.700 10.397 11.241 1.2889 -0.1232 -0.6263 +64189TIP3 OH2 2629 10.338 6.350 13.783 -0.2697 0.7723 0.3139 +64189TIP3 H1 2630 10.265 6.292 13.806 -1.0477 1.1345 -1.0858 +64189TIP3 H2 2631 10.399 6.294 13.735 1.0822 0.1472 2.6605 +64190TIP3 OH2 2632 9.150 9.583 10.844 0.4806 -0.5777 0.3728 +64190TIP3 H1 2633 9.161 9.664 10.794 -0.1764 -0.6856 0.0405 +64190TIP3 H2 2634 9.239 9.550 10.856 0.6995 -0.1757 -0.1078 +64191TIP3 OH2 2635 6.711 1.139 10.731 -0.2678 0.2577 -0.0081 +64191TIP3 H1 2636 6.680 1.229 10.734 -0.7566 0.1949 -1.8969 +64191TIP3 H2 2637 6.642 1.088 10.775 -0.4827 0.6827 0.1504 +64192TIP3 OH2 2638 4.227 11.050 8.765 -0.0405 0.0825 -0.1164 +64192TIP3 H1 2639 4.247 10.965 8.803 -1.7420 0.0146 0.7530 +64192TIP3 H2 2640 4.131 11.056 8.769 -0.0025 1.7670 -0.7492 +64193TIP3 OH2 2641 7.053 8.241 7.906 0.1695 0.0316 0.1705 +64193TIP3 H1 2642 7.080 8.280 7.823 -1.0647 0.9949 0.1859 +64193TIP3 H2 2643 6.998 8.167 7.881 0.5200 -0.2148 0.1305 +64194TIP3 OH2 2644 8.298 0.743 12.171 0.6077 0.4691 0.2865 +64194TIP3 H1 2645 8.231 0.766 12.236 1.9414 1.4799 1.3653 +64194TIP3 H2 2646 8.317 0.826 12.126 2.4417 0.6472 1.2928 +64195TIP3 OH2 2647 0.688 5.538 13.820 0.4076 -0.1620 0.0088 +64195TIP3 H1 2648 0.736 5.455 13.824 -1.8384 -1.5637 -0.3850 +64195TIP3 H2 2649 0.649 5.539 13.732 -1.8287 -0.0614 0.9395 +64196TIP3 OH2 2650 5.369 5.939 12.666 -0.0426 -0.1743 -0.1669 +64196TIP3 H1 2651 5.383 6.029 12.636 -1.4724 0.5705 1.2494 +64196TIP3 H2 2652 5.432 5.927 12.736 0.4773 -0.4537 -0.6790 +64197TIP3 OH2 2653 5.407 8.620 15.185 -0.3036 0.3084 0.5200 +64197TIP3 H1 2654 5.495 8.595 15.214 -0.6076 -1.4658 0.0280 +64197TIP3 H2 2655 5.378 8.684 15.249 1.1964 0.6334 0.9097 +64198TIP3 OH2 2656 8.670 6.843 8.200 0.3372 0.1681 -0.1185 +64198TIP3 H1 2657 8.763 6.834 8.180 0.3318 -0.1000 -0.0209 +64198TIP3 H2 2658 8.625 6.808 8.123 0.3050 1.8993 -0.9363 +64199TIP3 OH2 2659 2.007 1.285 14.647 -0.3373 0.2703 1.0602 +64199TIP3 H1 2660 2.001 1.321 14.558 -2.6100 0.3854 1.2040 +64199TIP3 H2 2661 2.093 1.313 14.678 0.4481 0.3816 -1.0232 +64200TIP3 OH2 2662 2.881 0.173 12.964 -0.0434 -0.2902 0.2690 +64200TIP3 H1 2663 2.875 0.193 13.057 -0.7902 -0.5915 0.2894 +64200TIP3 H2 2664 2.966 0.210 12.937 0.6880 -1.1472 1.2939 +64201TIP3 OH2 2665 6.871 5.469 11.997 0.6503 -0.0967 -0.1034 +64201TIP3 H1 2666 6.940 5.484 12.061 0.7625 -0.1397 -0.2138 +64201TIP3 H2 2667 6.827 5.390 12.028 -0.0527 0.5510 0.5699 +64202TIP3 OH2 2668 1.877 2.421 13.252 -0.1388 0.6300 -0.3894 +64202TIP3 H1 2669 1.972 2.406 13.252 -0.2291 -0.2293 -2.2395 +64202TIP3 H2 2670 1.839 2.342 13.290 -0.1167 1.4610 1.4920 +64203TIP3 OH2 2671 4.227 0.233 12.879 -0.4714 0.3482 0.1395 +64203TIP3 H1 2672 4.186 0.197 12.800 -1.5951 -0.3419 0.9998 +64203TIP3 H2 2673 4.281 0.162 12.912 0.6972 0.9347 -0.4646 +64204TIP3 OH2 2674 7.541 11.059 12.466 -0.2504 -0.0290 0.3082 +64204TIP3 H1 2675 7.574 11.143 12.499 -0.9546 0.4773 -0.2298 +64204TIP3 H2 2676 7.590 10.993 12.514 -0.8651 0.6686 1.9752 +64205TIP3 OH2 2677 5.807 5.078 12.189 -0.3709 -0.1648 0.3283 +64205TIP3 H1 2678 5.840 5.055 12.276 -1.1668 2.0547 1.3080 +64205TIP3 H2 2679 5.872 5.043 12.129 0.4649 -1.3396 1.8303 +64206TIP3 OH2 2680 8.347 8.266 10.183 0.1533 -0.5252 0.0708 +64206TIP3 H1 2681 8.295 8.261 10.103 -0.9424 0.7564 0.6501 +64206TIP3 H2 2682 8.287 8.238 10.252 0.5198 0.0604 0.6399 +64207TIP3 OH2 2683 5.489 6.189 12.704 -0.1137 0.2855 0.6170 +64207TIP3 H1 2684 5.459 6.219 12.790 -0.5481 0.0493 0.5531 +64207TIP3 H2 2685 5.567 6.137 12.722 1.1921 2.1330 0.6583 +64208TIP3 OH2 2686 9.457 11.326 12.357 -0.6503 0.8354 0.7283 +64208TIP3 H1 2687 9.377 11.361 12.396 -0.2913 1.4088 0.9629 +64208TIP3 H2 2688 9.497 11.401 12.313 0.4360 0.8854 1.7411 +64209TIP3 OH2 2689 0.345 0.056 12.820 -0.6802 -0.6883 0.0840 +64209TIP3 H1 2690 0.378 -0.033 12.834 -0.8723 -0.5892 1.2199 +64209TIP3 H2 2691 0.424 0.111 12.820 -0.5098 -0.8911 -1.1283 +64210TIP3 OH2 2692 7.384 7.190 16.033 0.1492 -0.2143 -0.7024 +64210TIP3 H1 2693 7.337 7.108 16.020 -1.3778 0.4697 0.1657 +64210TIP3 H2 2694 7.319 7.258 16.017 1.1176 0.8058 -0.4548 +64211TIP3 OH2 2695 1.717 9.693 13.690 0.0093 -0.1543 0.1431 +64211TIP3 H1 2696 1.663 9.630 13.642 0.6671 0.5965 -1.6690 +64211TIP3 H2 2697 1.653 9.748 13.736 -0.5808 -1.8578 1.4344 +64212TIP3 OH2 2698 7.167 10.716 12.892 0.0416 -0.4187 -0.1107 +64212TIP3 H1 2699 7.167 10.620 12.881 -1.3139 -0.2675 -1.8511 +64212TIP3 H2 2700 7.163 10.750 12.802 -1.2983 1.2363 0.5325 +64213TIP3 OH2 2701 0.732 3.662 12.405 0.4835 0.0047 0.5154 +64213TIP3 H1 2702 0.733 3.758 12.399 -1.0609 -0.0482 -1.5415 +64213TIP3 H2 2703 0.815 3.640 12.447 1.0391 2.2177 0.7021 +64214TIP3 OH2 2704 5.677 8.616 14.659 -0.8269 -0.2437 -0.6214 +64214TIP3 H1 2705 5.768 8.591 14.646 -0.9258 -1.0523 0.1390 +64214TIP3 H2 2706 5.679 8.678 14.732 -0.8681 -0.1110 -0.7313 +64215TIP3 OH2 2707 8.974 1.453 9.365 -0.0613 0.1356 0.0769 +64215TIP3 H1 2708 9.015 1.480 9.283 -1.9039 -0.2272 -1.0079 +64215TIP3 H2 2709 9.016 1.370 9.387 -0.8122 -0.6913 -1.4941 +64216TIP3 OH2 2710 6.590 5.461 14.612 0.1184 -0.2416 -0.3230 +64216TIP3 H1 2711 6.681 5.448 14.640 -0.2004 -2.4212 -0.0942 +64216TIP3 H2 2712 6.540 5.458 14.693 -0.1221 1.9750 -0.3386 +64217TIP3 OH2 2713 7.123 7.268 15.914 0.0712 -0.7095 0.4675 +64217TIP3 H1 2714 7.043 7.242 15.961 0.1507 0.6046 1.3618 +64217TIP3 H2 2715 7.100 7.351 15.872 0.9101 -0.4278 0.5557 +64218TIP3 OH2 2716 1.146 10.052 14.319 0.2580 0.4607 0.8533 +64218TIP3 H1 2717 1.222 10.109 14.327 1.6045 -0.8812 -1.3542 +64218TIP3 H2 2718 1.148 9.998 14.398 0.2070 1.9519 1.9180 +64219TIP3 OH2 2719 8.213 8.027 7.196 -0.3023 0.2286 -0.2403 +64219TIP3 H1 2720 8.205 8.051 7.104 -2.1311 -1.8129 -0.6896 +64219TIP3 H2 2721 8.126 7.995 7.220 0.2858 0.2026 2.0524 +64220TIP3 OH2 2722 2.813 5.489 12.993 0.2591 0.5226 -0.0035 +64220TIP3 H1 2723 2.826 5.423 12.925 -1.8795 -0.3710 0.3685 +64220TIP3 H2 2724 2.860 5.455 13.069 0.6476 0.3381 -0.3209 +64221TIP3 OH2 2725 6.839 11.162 10.667 -0.1510 0.2846 0.4223 +64221TIP3 H1 2726 6.761 11.199 10.707 -1.3256 -2.6829 1.0597 +64221TIP3 H2 2727 6.819 11.160 10.573 0.0531 1.3819 0.3312 +64222TIP3 OH2 2728 9.614 8.811 9.396 0.3121 -0.3433 0.1111 +64222TIP3 H1 2729 9.678 8.854 9.340 0.8332 -1.6190 -0.3195 +64222TIP3 H2 2730 9.574 8.881 9.448 1.9795 0.4874 0.3027 +64223TIP3 OH2 2731 10.358 9.098 12.501 -0.8765 -0.3116 -0.3229 +64223TIP3 H1 2732 10.335 9.188 12.520 0.3775 0.1525 -0.8834 +64223TIP3 H2 2733 10.348 9.090 12.406 0.0359 -0.4451 -0.4170 +64224TIP3 OH2 2734 10.788 8.833 11.026 0.0256 0.3876 0.0038 +64224TIP3 H1 2735 10.833 8.812 10.944 0.9183 -2.1966 1.0530 +64224TIP3 H2 2736 10.855 8.823 11.093 -0.6157 2.7260 1.0879 +64225TIP3 OH2 2737 6.359 3.797 10.844 -0.4157 0.2790 0.1475 +64225TIP3 H1 2738 6.397 3.876 10.881 -0.8705 -0.3087 1.9340 +64225TIP3 H2 2739 6.398 3.726 10.893 -2.2622 -0.4417 0.6475 +64226TIP3 OH2 2740 10.372 9.413 8.079 0.2624 -0.9164 0.0348 +64226TIP3 H1 2741 10.435 9.342 8.064 1.3391 -0.3320 1.5012 +64226TIP3 H2 2742 10.424 9.493 8.073 -0.5333 -0.3569 0.3655 +64227TIP3 OH2 2743 10.831 7.775 14.526 0.7244 -0.3217 -0.0147 +64227TIP3 H1 2744 10.894 7.715 14.566 0.8026 1.4315 2.7732 +64227TIP3 H2 2745 10.885 7.843 14.486 0.6353 0.1878 0.7170 +64228TIP3 OH2 2746 7.698 9.262 9.031 -0.0776 0.0856 0.0766 +64228TIP3 H1 2747 7.734 9.277 9.118 3.3616 -0.9830 -0.9955 +64228TIP3 H2 2748 7.620 9.317 9.027 0.2254 0.9568 3.4264 +64229TIP3 OH2 2749 5.284 8.111 14.068 0.4185 0.2954 -0.5160 +64229TIP3 H1 2750 5.283 8.178 14.136 -2.3998 1.1501 -1.2384 +64229TIP3 H2 2751 5.337 8.148 13.997 1.0158 0.6190 0.0969 +64230TIP3 OH2 2752 6.790 10.889 10.448 -0.1215 -0.4116 -0.5253 +64230TIP3 H1 2753 6.774 10.968 10.396 3.2602 0.9754 0.2727 +64230TIP3 H2 2754 6.723 10.892 10.517 0.4402 2.3444 0.0164 +64231TIP3 OH2 2755 5.702 0.462 9.802 -0.0898 0.0530 0.1243 +64231TIP3 H1 2756 5.681 0.537 9.747 1.3452 0.3927 0.0099 +64231TIP3 H2 2757 5.667 0.386 9.755 -0.4175 0.5149 -0.3812 +64232TIP3 OH2 2758 6.443 9.308 12.893 -0.1320 -0.3539 -0.2371 +64232TIP3 H1 2759 6.446 9.252 12.970 -1.2376 -0.1096 0.0015 +64232TIP3 H2 2760 6.525 9.291 12.848 0.0725 -1.2767 0.4493 +64233TIP3 OH2 2761 9.534 4.281 14.417 0.1100 -0.0183 -0.0464 +64233TIP3 H1 2762 9.551 4.357 14.361 0.7201 -1.7930 -2.4455 +64233TIP3 H2 2763 9.444 4.257 14.397 -0.2828 0.3928 1.1642 +64234TIP3 OH2 2764 1.403 1.731 13.487 0.3180 0.0410 1.3107 +64234TIP3 H1 2765 1.383 1.823 13.472 -2.2100 -0.4681 1.0478 +64234TIP3 H2 2766 1.410 1.693 13.399 -0.8614 -0.3989 1.3887 +64235TIP3 OH2 2767 6.285 0.906 13.864 -0.1909 0.2436 -0.0039 +64235TIP3 H1 2768 6.233 0.887 13.786 -1.7339 0.1886 1.0027 +64235TIP3 H2 2769 6.256 0.993 13.891 1.6695 1.0728 -0.4978 +64236TIP3 OH2 2770 9.010 3.319 9.355 -0.3521 -0.0878 -0.2080 +64236TIP3 H1 2771 8.939 3.280 9.304 -0.5459 -1.0761 0.7769 +64236TIP3 H2 2772 8.965 3.364 9.427 -0.0436 0.4357 -0.3452 +64237TIP3 OH2 2773 3.003 9.511 7.337 -0.2367 0.0074 -0.0618 +64237TIP3 H1 2774 3.076 9.458 7.306 -0.0484 0.1354 0.1572 +64237TIP3 H2 2775 2.927 9.478 7.290 0.0050 0.0424 -0.4818 +64238TIP3 OH2 2776 10.472 2.999 8.907 -0.3488 0.5413 0.2293 +64238TIP3 H1 2777 10.387 3.043 8.912 0.2648 1.8017 -0.0980 +64238TIP3 H2 2778 10.533 3.059 8.950 0.3697 -0.3878 0.5336 +64239TIP3 OH2 2779 6.770 8.661 13.002 -0.1823 0.4222 0.3195 +64239TIP3 H1 2780 6.804 8.597 12.940 3.3093 1.8647 0.5325 +64239TIP3 H2 2781 6.736 8.732 12.947 0.5433 0.5670 0.0519 +64240TIP3 OH2 2782 7.045 2.155 13.156 -0.1714 0.4556 -0.8053 +64240TIP3 H1 2783 7.093 2.164 13.074 2.9135 3.2380 1.0565 +64240TIP3 H2 2784 6.982 2.226 13.156 1.5319 2.0554 0.1293 +64241TIP3 OH2 2785 8.784 9.396 13.682 0.0284 0.1689 -0.2077 +64241TIP3 H1 2786 8.720 9.326 13.669 -0.2114 0.5461 -1.1342 +64241TIP3 H2 2787 8.760 9.435 13.767 -1.1431 0.4709 -0.6593 +64242TIP3 OH2 2788 2.848 7.916 8.401 -0.4915 -0.3829 0.1024 +64242TIP3 H1 2789 2.831 8.010 8.402 0.4460 -0.2028 -0.0768 +64242TIP3 H2 2790 2.764 7.877 8.379 -1.0414 0.3732 0.7919 +64243TIP3 OH2 2791 10.063 3.136 13.944 -0.0220 0.1713 -0.6699 +64243TIP3 H1 2792 10.117 3.062 13.916 0.3437 -0.3118 1.1863 +64243TIP3 H2 2793 10.100 3.212 13.899 -0.3081 -0.7044 -2.4977 +64244TIP3 OH2 2794 0.226 11.241 12.671 0.5815 0.2066 0.1086 +64244TIP3 H1 2795 0.247 11.195 12.589 0.6602 1.2473 -0.4773 +64244TIP3 H2 2796 0.224 11.334 12.646 1.1488 0.5863 1.4106 +64245TIP3 OH2 2797 0.996 0.627 13.106 -0.1711 0.1116 0.5546 +64245TIP3 H1 2798 0.999 0.630 13.202 -0.0752 2.3628 0.5251 +64245TIP3 H2 2799 0.919 0.574 13.086 -0.6038 0.1988 1.8800 +64246TIP3 OH2 2800 4.205 8.869 11.635 -0.1310 -0.0843 -0.4207 +64246TIP3 H1 2801 4.127 8.918 11.662 0.3079 0.9258 -0.9144 +64246TIP3 H2 2802 4.170 8.787 11.600 -0.8138 -0.6329 1.4419 +64247TIP3 OH2 2803 7.516 7.918 12.427 0.6514 0.9290 -0.4850 +64247TIP3 H1 2804 7.471 7.855 12.483 0.1756 1.4562 -0.2658 +64247TIP3 H2 2805 7.458 7.930 12.352 1.1377 0.4667 -0.9390 +64248TIP3 OH2 2806 4.917 0.139 14.047 -0.0186 0.2772 -0.0318 +64248TIP3 H1 2807 4.956 0.125 14.134 -0.2923 -0.1033 0.0309 +64248TIP3 H2 2808 4.823 0.136 14.063 -0.0668 -0.3036 -0.4274 +64249TIP3 OH2 2809 8.263 0.897 12.667 -0.0341 0.3294 0.6938 +64249TIP3 H1 2810 8.341 0.931 12.623 -0.4121 1.3723 0.7968 +64249TIP3 H2 2811 8.293 0.816 12.708 1.5063 1.6012 2.2564 +64250TIP3 OH2 2812 0.282 11.115 12.038 0.2415 0.2248 0.2301 +64250TIP3 H1 2813 0.328 11.189 11.998 0.7447 0.4372 1.1770 +64250TIP3 H2 2814 0.352 11.060 12.072 -0.0936 -1.0449 -1.0352 +64251TIP3 OH2 2815 6.596 11.282 10.816 -0.3836 0.8581 0.2366 +64251TIP3 H1 2816 6.532 11.273 10.887 1.4462 -1.0276 1.7612 +64251TIP3 H2 2817 6.609 11.376 10.807 -2.7975 1.2698 0.3602 +64252TIP3 OH2 2818 0.786 4.333 10.533 -0.1000 -0.3897 -0.4261 +64252TIP3 H1 2819 0.788 4.315 10.439 -1.3221 1.1630 -0.7860 +64252TIP3 H2 2820 0.737 4.415 10.541 -0.0164 -0.4870 1.5731 +64253TIP3 OH2 2821 9.117 2.571 14.430 -0.6065 0.6343 -0.1622 +64253TIP3 H1 2822 9.022 2.585 14.431 -0.6942 0.0839 -0.5407 +64253TIP3 H2 2823 9.135 2.519 14.508 -0.4865 1.4981 0.4019 +64254TIP3 OH2 2824 6.646 9.223 8.789 0.3049 0.5380 -0.5207 +64254TIP3 H1 2825 6.629 9.243 8.697 2.3896 -0.0012 -1.0679 +64254TIP3 H2 2826 6.603 9.139 8.804 -3.8516 2.5191 0.3257 +64255TIP3 OH2 2827 9.545 4.628 12.346 0.3126 -0.1638 -0.2580 +64255TIP3 H1 2828 9.550 4.533 12.353 0.5643 -0.0630 1.6453 +64255TIP3 H2 2829 9.636 4.657 12.356 0.3491 0.2699 -1.6199 +64256TIP3 OH2 2830 10.375 0.803 14.242 0.0256 0.0310 0.6832 +64256TIP3 H1 2831 10.302 0.743 14.261 -0.4386 0.0809 -0.8192 +64256TIP3 H2 2832 10.398 0.785 14.151 1.0113 0.9590 0.7299 +64257TIP3 OH2 2833 8.612 1.264 13.213 0.3103 -0.6405 0.0343 +64257TIP3 H1 2834 8.642 1.266 13.123 1.9341 -0.1039 0.5464 +64257TIP3 H2 2835 8.605 1.356 13.239 1.2171 -0.7834 0.8564 +64258TIP3 OH2 2836 3.473 0.137 10.301 -0.0476 0.0926 -0.2035 +64258TIP3 H1 2837 3.396 0.182 10.268 -0.9583 0.1422 1.8570 +64258TIP3 H2 2838 3.480 0.059 10.246 -2.0924 -0.3587 0.1089 +64259TIP3 OH2 2839 8.813 9.470 9.385 -0.1904 -0.1525 0.1676 +64259TIP3 H1 2840 8.838 9.380 9.406 0.5275 0.2335 1.0391 +64259TIP3 H2 2841 8.873 9.524 9.436 -2.8844 0.8405 2.5573 +64260TIP3 OH2 2842 0.017 0.212 9.532 -0.0413 -0.4445 0.5254 +64260TIP3 H1 2843 -0.006 0.156 9.607 1.6817 -0.9309 0.7351 +64260TIP3 H2 2844 0.109 0.236 9.547 0.3004 -0.4070 -1.3394 +64261TIP3 OH2 2845 3.455 5.819 12.258 -0.0404 0.1539 0.1211 +64261TIP3 H1 2846 3.506 5.744 12.228 -0.0563 0.1365 0.1371 +64261TIP3 H2 2847 3.385 5.781 12.312 0.6442 0.2641 1.1067 +64262TIP3 OH2 2848 8.347 1.090 10.568 -0.5348 -0.2480 0.2071 +64262TIP3 H1 2849 8.426 1.136 10.538 -0.4077 -0.6099 -0.0224 +64262TIP3 H2 2850 8.340 1.112 10.660 1.8024 -2.9271 1.1872 +64263TIP3 OH2 2851 1.154 7.452 8.720 0.0129 0.1584 -0.3890 +64263TIP3 H1 2852 1.089 7.464 8.790 1.1019 1.7175 0.4180 +64263TIP3 H2 2853 1.111 7.393 8.657 -1.5942 -0.0403 0.8225 +64264TIP3 OH2 2854 8.058 0.052 11.288 0.0272 0.4772 -0.3744 +64264TIP3 H1 2855 8.131 -0.007 11.309 -0.5567 -0.3300 -0.5451 +64264TIP3 H2 2856 8.036 0.093 11.372 -0.1474 -0.2461 -0.0502 +64265TIP3 OH2 2857 5.600 4.861 9.304 0.1481 0.0387 -0.0019 +64265TIP3 H1 2858 5.638 4.834 9.388 -1.8735 -1.0565 0.6242 +64265TIP3 H2 2859 5.660 4.825 9.238 2.2899 1.7188 0.9073 +64266TIP3 OH2 2860 2.490 5.456 12.489 0.4100 0.3635 -0.1947 +64266TIP3 H1 2861 2.507 5.455 12.584 1.7342 0.0633 -0.4173 +64266TIP3 H2 2862 2.437 5.377 12.474 0.0079 0.5274 0.3256 +64267TIP3 OH2 2863 6.147 0.159 10.864 -0.0575 -0.1256 0.2749 +64267TIP3 H1 2864 6.224 0.193 10.817 -0.0825 1.0717 1.0487 +64267TIP3 H2 2865 6.147 0.065 10.846 0.1070 0.2324 -1.8717 +64268TIP3 OH2 2866 8.511 0.878 10.942 0.2836 -0.2587 -0.7489 +64268TIP3 H1 2867 8.503 0.915 11.029 -0.6141 -1.6133 -0.2238 +64268TIP3 H2 2868 8.433 0.824 10.931 0.4181 -0.1683 -2.3625 +64269TIP3 OH2 2869 7.282 3.101 14.204 0.1256 -0.4155 -0.0065 +64269TIP3 H1 2870 7.336 3.107 14.125 -0.9445 1.8095 -0.6577 +64269TIP3 H2 2871 7.208 3.046 14.178 -0.5923 0.8998 -0.8213 +64270TIP3 OH2 2872 2.039 2.065 11.682 -0.1776 -0.4197 0.3576 +64270TIP3 H1 2873 2.092 2.095 11.756 1.2188 -1.0837 -0.3365 +64270TIP3 H2 2874 2.007 1.979 11.709 -0.9367 -0.0138 0.7818 +64271TIP3 OH2 2875 9.932 4.064 7.378 -0.6514 -0.4054 0.3925 +64271TIP3 H1 2876 10.012 4.113 7.396 0.2853 0.0012 -3.8853 +64271TIP3 H2 2877 9.959 3.972 7.384 0.6607 -0.2956 -2.2075 +64272TIP3 OH2 2878 7.664 7.918 13.435 0.1159 -0.2241 -0.2300 +64272TIP3 H1 2879 7.691 8.009 13.440 1.8939 -0.6795 -0.9251 +64272TIP3 H2 2880 7.601 7.916 13.363 -3.8246 1.2530 2.8094 +64273TIP3 OH2 2881 10.471 0.780 12.601 -0.1994 -0.1217 0.0709 +64273TIP3 H1 2882 10.480 0.872 12.575 -0.0658 -0.4754 -1.2276 +64273TIP3 H2 2883 10.386 0.775 12.644 -0.7715 0.3777 -0.9675 +64274TIP3 OH2 2884 1.245 9.362 14.314 -0.5900 -0.1087 -0.0181 +64274TIP3 H1 2885 1.299 9.312 14.375 -0.6291 0.0435 0.1452 +64274TIP3 H2 2886 1.192 9.297 14.269 -0.0383 -0.2943 -0.4178 +64275TIP3 OH2 2887 6.381 4.442 14.767 -0.0237 -0.4584 -0.1382 +64275TIP3 H1 2888 6.453 4.383 14.746 -1.2270 -2.1177 0.1852 +64275TIP3 H2 2889 6.384 4.450 14.863 0.0815 -0.0693 -0.1736 +64276TIP3 OH2 2890 5.947 10.423 12.983 0.4640 0.3353 -0.5198 +64276TIP3 H1 2891 5.928 10.475 13.061 -1.7328 0.6010 -1.1799 +64276TIP3 H2 2892 6.037 10.447 12.960 1.5051 -0.3716 2.3473 +64277TIP3 OH2 2893 9.285 5.852 12.103 -0.0223 0.1308 -0.1419 +64277TIP3 H1 2894 9.351 5.891 12.045 0.9110 -1.9654 -0.6140 +64277TIP3 H2 2895 9.320 5.765 12.123 -1.6565 -0.2311 1.3562 +64278TIP3 OH2 2896 8.330 8.831 8.865 0.0048 -0.2388 -0.0955 +64278TIP3 H1 2897 8.281 8.817 8.946 -2.1435 -0.5833 -1.3876 +64278TIP3 H2 2898 8.284 8.902 8.821 1.2807 0.1052 -0.9277 +64279TIP3 OH2 2899 3.209 3.892 14.596 -0.1689 -0.4007 -0.1502 +64279TIP3 H1 2900 3.126 3.940 14.593 0.1449 0.1266 -0.3912 +64279TIP3 H2 2901 3.198 3.822 14.531 0.0001 0.3728 -1.0346 +64280TIP3 OH2 2902 7.015 5.231 13.334 0.1282 -0.2271 -0.3640 +64280TIP3 H1 2903 6.989 5.286 13.260 0.0495 -0.6879 -0.6832 +64280TIP3 H2 2904 7.071 5.164 13.294 1.9308 0.8129 0.3102 +64281TIP3 OH2 2905 10.309 7.514 13.819 -0.3106 -0.0959 0.1957 +64281TIP3 H1 2906 10.357 7.548 13.743 0.5365 -3.1800 -0.8038 +64281TIP3 H2 2907 10.244 7.581 13.838 1.2430 2.0458 -1.4857 +64282TIP3 OH2 2908 4.348 11.396 11.234 -0.1009 -0.3456 0.4831 +64282TIP3 H1 2909 4.329 11.359 11.320 -1.9216 0.6523 0.5569 +64282TIP3 H2 2910 4.390 11.480 11.254 0.7012 -0.7007 0.3511 +64283TIP3 OH2 2911 10.000 0.206 15.074 -0.2633 -0.2210 -0.7165 +64283TIP3 H1 2912 10.091 0.234 15.071 0.2867 -1.7767 0.3003 +64283TIP3 H2 2913 9.971 0.226 15.163 -0.4413 -1.0602 -0.5737 +64284TIP3 OH2 2914 4.785 1.730 9.769 -0.4263 -0.1918 0.3492 +64284TIP3 H1 2915 4.697 1.770 9.773 0.1431 1.3098 -1.0960 +64284TIP3 H2 2916 4.845 1.804 9.778 0.6951 -0.9662 -0.5756 +64285TIP3 OH2 2917 7.957 10.559 11.166 -0.0110 0.4094 0.6628 +64285TIP3 H1 2918 7.986 10.603 11.246 2.3634 0.2935 -0.0574 +64285TIP3 H2 2919 7.982 10.468 11.178 1.1159 0.5388 -0.5064 +64286TIP3 OH2 2920 0.809 10.240 8.721 0.7175 0.1164 0.2877 +64286TIP3 H1 2921 0.799 10.167 8.660 0.2301 -0.4387 1.0009 +64286TIP3 H2 2922 0.903 10.258 8.723 0.6954 0.4269 -0.9315 +64287TIP3 OH2 2923 11.217 5.662 10.990 0.6597 -0.0351 -0.4088 +64287TIP3 H1 2924 11.252 5.602 10.925 0.9388 0.3000 -0.5724 +64287TIP3 H2 2925 11.290 5.719 11.013 0.0390 1.2526 -1.4210 +64288TIP3 OH2 2926 2.205 1.811 14.473 -0.2102 -0.3525 0.0046 +64288TIP3 H1 2927 2.145 1.841 14.404 0.7413 0.1271 -0.6331 +64288TIP3 H2 2928 2.198 1.715 14.471 -1.8646 -0.2750 0.7759 +64289TIP3 OH2 2929 0.116 10.625 13.670 0.3762 0.4106 0.4898 +64289TIP3 H1 2930 0.021 10.630 13.673 0.1415 -0.6086 -2.4618 +64289TIP3 H2 2931 0.143 10.707 13.628 1.0506 1.6739 3.2012 +64290TIP3 OH2 2932 9.501 11.395 15.039 -0.4445 -0.0308 0.2436 +64290TIP3 H1 2933 9.437 11.356 14.979 -1.2959 -0.8064 1.6020 +64290TIP3 H2 2934 9.534 11.321 15.090 2.4528 0.1480 -1.1652 +64291TIP3 OH2 2935 2.098 7.832 11.934 0.1020 0.2677 0.7052 +64291TIP3 H1 2936 2.078 7.922 11.907 -1.7359 -0.4162 -0.3922 +64291TIP3 H2 2937 2.013 7.792 11.949 0.8816 -1.3274 1.0918 +64292TIP3 OH2 2938 9.996 4.087 10.312 -0.1734 0.3142 0.4069 +64292TIP3 H1 2939 9.934 4.062 10.243 -0.8832 1.8322 0.4390 +64292TIP3 H2 2940 9.957 4.053 10.393 -0.5430 0.5315 0.3232 +64293TIP3 OH2 2941 8.112 8.749 12.859 -0.4451 0.4502 0.0826 +64293TIP3 H1 2942 8.086 8.777 12.947 0.2338 1.9543 -0.1608 +64293TIP3 H2 2943 8.194 8.701 12.872 -0.4697 0.4671 0.2978 +64294TIP3 OH2 2944 6.642 11.087 8.397 0.1856 0.1533 -0.8789 +64294TIP3 H1 2945 6.635 11.113 8.489 -0.6181 -1.9002 -0.2980 +64294TIP3 H2 2946 6.583 11.147 8.351 0.4486 1.0842 -0.0396 +64295TIP3 OH2 2947 5.417 0.685 11.944 0.2854 -0.0280 0.0575 +64295TIP3 H1 2948 5.327 0.654 11.948 -0.1809 1.3083 0.8679 +64295TIP3 H2 2949 5.471 0.609 11.967 -0.7491 -0.4368 1.2320 +64296TIP3 OH2 2950 8.666 0.792 10.624 -0.2936 -0.0128 0.0876 +64296TIP3 H1 2951 8.709 0.708 10.639 -0.8423 -0.1155 1.1677 +64296TIP3 H2 2952 8.709 0.827 10.546 0.0177 -1.2423 -0.3222 +64297TIP3 OH2 2953 9.899 7.882 11.844 -0.1706 0.2061 0.4768 +64297TIP3 H1 2954 9.971 7.820 11.833 -0.1267 0.2716 0.3961 +64297TIP3 H2 2955 9.851 7.876 11.761 -0.8138 -0.5495 0.8785 +64298TIP3 OH2 2956 9.765 9.502 9.953 0.3802 -0.2439 0.3625 +64298TIP3 H1 2957 9.708 9.461 10.018 -2.5477 -0.7454 -2.2935 +64298TIP3 H2 2958 9.765 9.595 9.978 0.6581 -0.6363 1.9531 +64299TIP3 OH2 2959 8.177 5.873 9.170 0.0631 0.1173 -0.6415 +64299TIP3 H1 2960 8.135 5.831 9.244 0.9462 -0.2900 -0.3546 +64299TIP3 H2 2961 8.111 5.873 9.101 -0.4307 -0.4084 -0.1715 +64300TIP3 OH2 2962 3.593 7.184 13.703 -0.4228 0.3140 -0.1451 +64300TIP3 H1 2963 3.577 7.233 13.622 -0.6435 1.3618 0.5063 +64300TIP3 H2 2964 3.625 7.250 13.764 -1.6418 -0.1682 1.0600 +64301TIP3 OH2 2965 11.158 1.115 10.723 0.0175 -0.4358 -0.1650 +64301TIP3 H1 2966 11.193 1.101 10.811 2.1376 0.3102 -0.8443 +64301TIP3 H2 2967 11.203 1.193 10.692 -1.9482 0.3046 -1.3055 +64302TIP3 OH2 2968 10.462 8.724 10.722 -0.0135 0.3397 0.1232 +64302TIP3 H1 2969 10.501 8.750 10.638 0.6598 0.7502 0.5500 +64302TIP3 H2 2970 10.379 8.771 10.726 -0.1417 0.1620 -0.4003 +64303TIP3 OH2 2971 3.341 0.542 12.152 -0.2915 0.9012 -0.1383 +64303TIP3 H1 2972 3.286 0.513 12.225 0.8109 0.2838 0.4677 +64303TIP3 H2 2973 3.308 0.493 12.077 -0.7554 0.7508 0.1578 +64304TIP3 OH2 2974 9.083 3.640 12.029 -0.2903 0.9485 -0.0781 +64304TIP3 H1 2975 9.146 3.711 12.018 -1.7264 2.0836 -1.3762 +64304TIP3 H2 2976 9.119 3.587 12.100 2.4721 1.1167 -1.2293 +64305TIP3 OH2 2977 5.535 10.331 13.017 -0.4205 0.3845 0.1847 +64305TIP3 H1 2978 5.600 10.327 12.947 -0.0550 0.7917 0.4971 +64305TIP3 H2 2979 5.463 10.276 12.986 -1.0149 1.9028 -1.2579 +64306TIP3 OH2 2980 8.108 9.701 12.594 0.1852 -0.0006 -0.0669 +64306TIP3 H1 2981 8.077 9.612 12.611 0.6453 -0.2257 -0.3953 +64306TIP3 H2 2982 8.120 9.704 12.499 -1.5806 0.9811 -0.3015 +64307TIP3 OH2 2983 10.688 4.436 12.221 -0.2970 0.3428 -0.6960 +64307TIP3 H1 2984 10.615 4.394 12.175 -0.7504 0.1330 0.1975 +64307TIP3 H2 2985 10.731 4.490 12.154 -1.8988 1.2965 -0.9993 +64308TIP3 OH2 2986 3.218 8.855 8.436 0.4490 -0.7086 -0.4449 +64308TIP3 H1 2987 3.281 8.811 8.493 0.4245 3.1764 3.0765 +64308TIP3 H2 2988 3.270 8.913 8.382 0.1960 1.1025 1.1273 +64309TIP3 OH2 2989 2.564 1.637 11.979 0.1487 -0.1745 -0.0380 +64309TIP3 H1 2990 2.491 1.689 12.013 -0.4238 -0.6406 -0.5235 +64309TIP3 H2 2991 2.633 1.701 11.961 -0.4562 0.3905 -0.4096 +64310TIP3 OH2 2992 6.599 4.792 13.424 0.4582 -0.1833 0.0839 +64310TIP3 H1 2993 6.525 4.758 13.373 0.3330 -1.1562 0.8787 +64310TIP3 H2 2994 6.674 4.741 13.394 0.9120 1.0730 -1.0044 +64311TIP3 OH2 2995 11.303 7.693 13.398 -0.2924 0.0227 0.5152 +64311TIP3 H1 2996 11.367 7.743 13.347 1.9534 -2.1725 1.0068 +64311TIP3 H2 2997 11.298 7.739 13.482 1.9519 -0.6561 1.0674 +64312TIP3 OH2 2998 8.636 0.782 9.270 0.5524 -0.7167 -0.3439 +64312TIP3 H1 2999 8.658 0.784 9.363 -2.3740 -1.0054 0.4587 +64312TIP3 H2 3000 8.661 0.694 9.242 2.3591 -0.3125 -0.1584 +64313TIP3 OH2 3001 7.961 9.684 12.981 -0.3315 0.4787 0.6347 +64313TIP3 H1 3002 8.034 9.732 13.020 2.1087 0.6747 -3.6325 +64313TIP3 H2 3003 7.995 9.595 12.971 -0.8768 0.4250 -0.8615 +64314TIP3 OH2 3004 8.767 11.531 8.937 -0.0369 0.4333 0.0731 +64314TIP3 H1 3005 8.858 11.540 8.965 -0.0109 0.9519 -0.1576 +64314TIP3 H2 3006 8.738 11.621 8.922 -0.3044 0.2114 -0.7624 +64315TIP3 OH2 3007 6.265 7.319 12.268 -0.0089 -0.3280 -0.0028 +64315TIP3 H1 3008 6.183 7.353 12.305 -0.0055 -0.7520 0.3914 +64315TIP3 H2 3009 6.326 7.315 12.342 0.8976 1.5523 -0.5877 +64316TIP3 OH2 3010 1.689 2.582 13.987 -0.8020 -0.1837 -0.8905 +64316TIP3 H1 3011 1.679 2.496 13.947 0.7213 -0.3939 -0.8779 +64316TIP3 H2 3012 1.764 2.621 13.942 -0.6274 0.5898 0.0281 +64317TIP3 OH2 3013 11.597 8.459 11.223 -0.1928 0.7549 0.2395 +64317TIP3 H1 3014 11.577 8.472 11.316 1.2432 2.8352 0.3355 +64317TIP3 H2 3015 11.556 8.534 11.179 1.3394 1.2530 -0.4185 +64318TIP3 OH2 3016 2.252 9.153 10.729 -0.8383 -0.1540 -0.2806 +64318TIP3 H1 3017 2.332 9.170 10.678 -0.0594 0.1498 1.0114 +64318TIP3 H2 3018 2.223 9.067 10.700 0.5314 -0.7158 -0.0328 +64319TIP3 OH2 3019 8.510 1.754 14.754 -0.8815 0.2912 0.6975 +64319TIP3 H1 3020 8.499 1.764 14.659 -0.8335 0.9865 0.7535 +64319TIP3 H2 3021 8.531 1.843 14.784 -0.6305 0.0234 1.3236 +64320TIP3 OH2 3022 1.689 10.826 11.158 -0.7333 0.0520 0.6770 +64320TIP3 H1 3023 1.762 10.768 11.179 -0.6170 -0.4633 -0.9543 +64320TIP3 H2 3024 1.615 10.790 11.207 -0.2469 -0.3791 1.1077 +64321TIP3 OH2 3025 2.368 8.654 9.931 -0.4859 -0.1621 -0.1354 +64321TIP3 H1 3026 2.385 8.624 9.842 -0.3331 1.6002 -0.7389 +64321TIP3 H2 3027 2.439 8.616 9.983 -0.2877 -0.7959 -0.8490 +64322TIP3 OH2 3028 0.370 0.367 11.565 0.1659 -0.2463 -0.1490 +64322TIP3 H1 3029 0.333 0.374 11.478 -0.0160 0.5945 -0.0180 +64322TIP3 H2 3030 0.440 0.433 11.567 1.3272 -1.4266 -0.2162 +64323TIP3 OH2 3031 1.585 11.312 8.543 0.0510 0.1186 0.2958 +64323TIP3 H1 3032 1.545 11.265 8.617 -1.7874 -0.6538 -1.0989 +64323TIP3 H2 3033 1.565 11.404 8.560 -1.4882 -0.1648 0.1509 +64324TIP3 OH2 3034 1.093 4.954 11.819 -0.0685 -0.2945 0.2188 +64324TIP3 H1 3035 1.186 4.930 11.809 -0.5768 -2.1492 -0.5205 +64324TIP3 H2 3036 1.092 5.049 11.808 1.6661 -0.3137 -0.4858 +64325TIP3 OH2 3037 6.743 9.348 15.356 -0.2153 0.4181 -0.3290 +64325TIP3 H1 3038 6.837 9.367 15.363 0.0814 -0.3246 -1.8381 +64325TIP3 H2 3039 6.720 9.312 15.441 0.7882 0.9349 0.1841 +64326TIP3 OH2 3040 2.541 11.032 14.704 0.5510 -0.3009 -0.0522 +64326TIP3 H1 3041 2.624 11.048 14.750 0.4606 1.5263 -0.4278 +64326TIP3 H2 3042 2.565 10.979 14.628 1.2598 -0.4394 0.2640 +64327TIP3 OH2 3043 0.144 4.780 11.886 -0.4749 0.3127 -0.5107 +64327TIP3 H1 3044 0.188 4.807 11.967 -0.2655 -1.7093 0.0905 +64327TIP3 H2 3045 0.214 4.740 11.834 -1.0989 -0.7364 -0.5690 +64328TIP3 OH2 3046 9.800 0.987 11.236 0.6587 0.0920 0.0636 +64328TIP3 H1 3047 9.842 0.939 11.165 2.0953 -0.0443 0.9704 +64328TIP3 H2 3048 9.849 1.069 11.241 -0.6548 0.9240 -0.3260 +64329TIP3 OH2 3049 9.717 7.819 8.267 -0.2987 -0.2693 -0.5423 +64329TIP3 H1 3050 9.635 7.786 8.302 -0.9011 0.8756 -0.8230 +64329TIP3 H2 3051 9.692 7.867 8.188 0.7874 -0.9460 -1.3280 +64330TIP3 OH2 3052 10.416 9.999 8.781 0.4483 0.2438 0.0983 +64330TIP3 H1 3053 10.455 10.080 8.815 -1.8350 0.3757 2.7634 +64330TIP3 H2 3054 10.347 10.029 8.722 0.4920 0.1835 0.0162 +64331TIP3 OH2 3055 2.621 5.170 9.172 0.2123 -0.0618 0.1440 +64331TIP3 H1 3056 2.599 5.260 9.197 -0.6633 -0.0630 -0.5388 +64331TIP3 H2 3057 2.578 5.159 9.087 -2.6151 -2.2094 1.6950 +64332TIP3 OH2 3058 8.092 10.986 11.626 -0.4362 -0.1668 -0.7278 +64332TIP3 H1 3059 8.074 11.071 11.585 -1.0923 -1.8436 -4.3115 +64332TIP3 H2 3060 8.011 10.936 11.615 0.3835 -1.7259 0.0086 +64333TIP3 OH2 3061 3.724 0.154 13.144 -0.1465 -0.8607 -0.5414 +64333TIP3 H1 3062 3.685 0.234 13.110 -1.3686 -1.4862 -0.6560 +64333TIP3 H2 3063 3.780 0.123 13.072 -0.0868 -0.4077 -0.6963 +64334TIP3 OH2 3064 0.109 4.106 9.273 0.4431 -0.1822 0.1843 +64334TIP3 H1 3065 0.023 4.075 9.244 1.1139 -0.4858 -1.6431 +64334TIP3 H2 3066 0.167 4.032 9.256 1.0106 -0.1620 1.8665 +64335TIP3 OH2 3067 4.127 6.462 14.667 -0.1660 -0.1639 -0.5160 +64335TIP3 H1 3068 4.089 6.466 14.580 -0.3348 -0.1124 -0.4412 +64335TIP3 H2 3069 4.079 6.392 14.712 0.6666 -0.9450 -0.8165 +64336TIP3 OH2 3070 8.688 2.997 9.331 0.4792 -0.2473 -0.2251 +64336TIP3 H1 3071 8.695 2.905 9.306 -0.7054 -0.2088 -0.8023 +64336TIP3 H2 3072 8.725 3.002 9.418 -1.1756 -1.6692 0.6286 +64337TIP3 OH2 3073 8.489 9.370 11.259 -0.3008 0.0335 -0.2546 +64337TIP3 H1 3074 8.512 9.460 11.237 3.1954 -0.4754 0.7502 +64337TIP3 H2 3075 8.492 9.324 11.176 3.4110 -0.0962 -0.1785 +64338TIP3 OH2 3076 6.817 8.544 9.063 -0.5908 -0.0300 -0.2525 +64338TIP3 H1 3077 6.739 8.591 9.033 -1.1013 2.3755 4.0747 +64338TIP3 H2 3078 6.784 8.461 9.096 -1.1893 0.4929 0.5027 +64339TIP3 OH2 3079 11.255 2.429 12.687 0.2037 -0.4632 -0.1849 +64339TIP3 H1 3080 11.269 2.348 12.735 -1.9727 -1.5096 -1.2015 +64339TIP3 H2 3081 11.322 2.489 12.721 0.3880 -1.9299 2.2597 +64340TIP3 OH2 3082 0.209 3.337 11.275 -0.4269 0.4396 -0.3898 +64340TIP3 H1 3083 0.179 3.425 11.254 -0.4774 0.4496 -0.2810 +64340TIP3 H2 3084 0.248 3.304 11.194 -1.0782 0.2867 -0.6476 +64341TIP3 OH2 3085 9.054 7.927 12.787 0.0174 0.6591 0.5827 +64341TIP3 H1 3086 9.041 8.022 12.793 -2.0146 0.3167 3.2176 +64341TIP3 H2 3087 9.149 7.916 12.784 0.2852 2.7622 -0.3113 +64342TIP3 OH2 3088 7.049 8.012 15.084 -0.0827 1.1438 0.3494 +64342TIP3 H1 3089 6.992 8.000 15.008 -2.7604 -1.7515 2.5571 +64342TIP3 H2 3090 7.126 7.959 15.065 -1.6649 -1.3347 0.4014 +64343TIP3 OH2 3091 5.869 1.969 12.941 -0.0273 0.1813 -0.1236 +64343TIP3 H1 3092 5.905 2.036 12.882 -0.6295 -0.2944 -1.0526 +64343TIP3 H2 3093 5.849 2.016 13.021 1.4095 0.7257 -0.0523 +64344TIP3 OH2 3094 2.513 3.127 10.086 0.6434 0.6552 -0.4852 +64344TIP3 H1 3095 2.518 3.059 10.153 0.2790 1.9805 0.9717 +64344TIP3 H2 3096 2.420 3.150 10.082 0.6790 0.6686 -1.3706 +64345TIP3 OH2 3097 2.837 6.947 13.563 0.0144 -0.0991 0.0182 +64345TIP3 H1 3098 2.852 7.003 13.487 -0.0139 1.7105 1.2727 +64345TIP3 H2 3099 2.875 6.996 13.636 -1.4850 -0.9559 1.4353 +64346TIP3 OH2 3100 3.563 11.451 11.208 -0.0908 -0.6068 -0.0125 +64346TIP3 H1 3101 3.585 11.366 11.246 -2.7432 -1.5954 -0.4419 +64346TIP3 H2 3102 3.605 11.451 11.122 -1.9438 -2.5982 -1.0230 +64347TIP3 OH2 3103 9.865 11.548 11.832 0.0857 0.0860 -0.2484 +64347TIP3 H1 3104 9.952 11.572 11.801 0.0527 1.7433 0.8316 +64347TIP3 H2 3105 9.833 11.486 11.766 1.6308 0.2847 -1.2456 +64348TIP3 OH2 3106 2.206 8.230 9.715 -0.5614 0.2357 0.6842 +64348TIP3 H1 3107 2.285 8.211 9.664 0.3678 1.9926 1.3918 +64348TIP3 H2 3108 2.135 8.190 9.665 0.4840 0.6542 -1.2293 +64349TIP3 OH2 3109 9.545 3.017 10.598 0.2404 0.5856 0.0380 +64349TIP3 H1 3110 9.619 3.063 10.638 0.5723 0.4559 -0.4112 +64349TIP3 H2 3111 9.514 2.957 10.666 0.0228 1.2185 0.5102 +64350TIP3 OH2 3112 1.855 6.664 12.919 0.2771 -0.1558 0.7254 +64350TIP3 H1 3113 1.852 6.642 12.826 -2.7457 -0.1322 0.7110 +64350TIP3 H2 3114 1.884 6.755 12.921 1.9175 -0.6191 -0.0244 +64351TIP3 OH2 3115 9.511 0.541 14.276 0.3818 0.1001 -0.2560 +64351TIP3 H1 3116 9.500 0.522 14.183 1.2376 0.8934 -0.5341 +64351TIP3 H2 3117 9.456 0.617 14.293 0.2624 -0.0152 -0.1295 +64352TIP3 OH2 3118 5.321 1.516 13.513 -0.1670 -0.0205 1.1089 +64352TIP3 H1 3119 5.270 1.475 13.583 -1.3550 1.0569 0.9131 +64352TIP3 H2 3120 5.399 1.461 13.505 0.8005 0.6597 4.3268 +64353TIP3 OH2 3121 3.800 5.967 13.598 -0.2804 -0.5689 -0.0446 +64353TIP3 H1 3122 3.831 6.051 13.564 -0.8478 0.1450 1.1298 +64353TIP3 H2 3123 3.858 5.948 13.671 -1.2217 -0.3204 0.7849 +64354TIP3 OH2 3124 0.509 7.226 9.783 0.1508 0.2868 -0.0021 +64354TIP3 H1 3125 0.492 7.135 9.809 -2.3309 1.1085 1.5903 +64354TIP3 H2 3126 0.603 7.238 9.798 0.9842 -2.5406 -2.1955 +64355TIP3 OH2 3127 0.662 10.248 10.613 -0.1263 0.1198 0.1595 +64355TIP3 H1 3128 0.659 10.162 10.571 -0.2793 -0.5876 1.5655 +64355TIP3 H2 3129 0.607 10.238 10.691 -0.7957 1.7356 -0.0766 +64356TIP3 OH2 3130 11.082 10.194 13.429 0.1089 0.1741 -0.0702 +64356TIP3 H1 3131 11.083 10.212 13.523 -2.4455 -0.7376 0.1959 +64356TIP3 H2 3132 11.160 10.239 13.395 3.2981 -2.5163 2.9601 +64357TIP3 OH2 3133 8.936 2.319 11.692 0.6084 -0.3300 0.0657 +64357TIP3 H1 3134 8.875 2.299 11.621 0.0830 0.0600 0.4021 +64357TIP3 H2 3135 8.927 2.413 11.707 0.1517 -0.5325 1.1514 +64358TIP3 OH2 3136 9.722 2.439 10.706 0.2139 0.1057 0.1005 +64358TIP3 H1 3137 9.678 2.355 10.692 -0.5454 0.6288 -0.7286 +64358TIP3 H2 3138 9.804 2.416 10.750 -0.8716 -0.8843 1.6899 +64359TIP3 OH2 3139 7.126 11.197 12.944 0.5206 0.1470 0.6707 +64359TIP3 H1 3140 7.036 11.230 12.945 1.0572 1.6846 1.4556 +64359TIP3 H2 3141 7.133 11.145 13.024 0.3928 0.2190 0.7286 +64360TIP3 OH2 3142 1.828 3.617 8.776 -0.6997 -0.5634 0.3815 +64360TIP3 H1 3143 1.825 3.668 8.857 -2.0877 0.1118 -0.0463 +64360TIP3 H2 3144 1.742 3.573 8.772 -0.4649 -0.9775 -0.4762 +64361TIP3 OH2 3145 2.730 0.883 8.985 0.0047 -0.0846 -0.7812 +64361TIP3 H1 3146 2.697 0.970 8.964 -0.0219 0.0055 -0.3660 +64361TIP3 H2 3147 2.804 0.898 9.044 -1.2890 -0.4021 1.0042 +64362TIP3 OH2 3148 4.475 9.676 14.859 0.3009 0.4830 0.3920 +64362TIP3 H1 3149 4.425 9.748 14.899 -2.8182 0.0015 -2.2420 +64362TIP3 H2 3150 4.449 9.598 14.908 -1.0627 0.3538 -0.4760 +64363TIP3 OH2 3151 10.794 6.994 8.800 0.7171 -0.2588 -0.0045 +64363TIP3 H1 3152 10.816 7.071 8.853 3.3519 -0.8769 -0.0331 +64363TIP3 H2 3153 10.701 6.980 8.815 0.4035 2.2498 0.8929 +64364TIP3 OH2 3154 10.027 9.285 12.636 -0.0237 0.1305 0.1704 +64364TIP3 H1 3155 10.114 9.320 12.614 -0.8481 2.4431 0.4156 +64364TIP3 H2 3156 10.013 9.217 12.569 1.6052 0.2797 -0.3925 +64365TIP3 OH2 3157 3.109 9.552 14.484 -0.3253 0.4333 -0.1110 +64365TIP3 H1 3158 3.112 9.524 14.576 3.3360 1.9303 0.3962 +64365TIP3 H2 3159 3.099 9.647 14.488 -1.0023 0.4225 -1.3131 +64366TIP3 OH2 3160 2.195 3.478 7.900 -1.0327 0.5114 -0.1881 +64366TIP3 H1 3161 2.147 3.475 7.817 1.0751 -0.4535 -1.4928 +64366TIP3 H2 3162 2.236 3.391 7.906 0.8471 1.3950 0.5593 +64367TIP3 OH2 3163 9.213 10.641 13.397 0.8760 0.0984 -0.2857 +64367TIP3 H1 3164 9.262 10.714 13.435 1.6575 0.3093 -1.6293 +64367TIP3 H2 3165 9.219 10.655 13.302 0.6471 -1.4593 -0.5585 +64368TIP3 OH2 3166 10.683 4.737 11.009 0.0784 0.1995 0.0124 +64368TIP3 H1 3167 10.699 4.662 11.066 -1.6961 -0.4886 -0.3378 +64368TIP3 H2 3168 10.738 4.807 11.046 2.1229 -1.3451 0.0738 +64369TIP3 OH2 3169 9.634 3.878 13.316 -0.2332 0.0533 0.1952 +64369TIP3 H1 3170 9.627 3.808 13.381 0.7316 -0.0705 0.1809 +64369TIP3 H2 3171 9.550 3.923 13.321 -0.2780 -0.1161 1.3401 +64370TIP3 OH2 3172 0.218 0.202 10.976 -0.1763 -0.1702 0.2274 +64370TIP3 H1 3173 0.240 0.167 11.063 1.7575 -1.4046 -0.6838 +64370TIP3 H2 3174 0.291 0.261 10.955 -0.6979 0.2289 -0.4970 +64371TIP3 OH2 3175 10.016 4.663 11.376 0.1268 -0.1964 -0.0125 +64371TIP3 H1 3176 10.111 4.658 11.381 0.0998 0.2881 1.5125 +64371TIP3 H2 3177 9.997 4.753 11.352 0.0572 -0.2235 -0.0586 +64372TIP3 OH2 3178 7.500 8.527 8.450 -0.1385 -0.0421 0.1605 +64372TIP3 H1 3179 7.469 8.615 8.429 0.2815 0.1427 0.3091 +64372TIP3 H2 3180 7.420 8.477 8.469 -0.4584 0.0227 -0.9797 +64373TIP3 OH2 3181 11.384 7.944 12.350 0.3368 -0.7962 -0.3827 +64373TIP3 H1 3182 11.364 7.993 12.270 0.9733 0.5295 0.2351 +64373TIP3 H2 3183 11.479 7.944 12.355 0.3159 0.6196 1.2023 +64374TIP3 OH2 3184 0.946 11.157 8.674 0.2428 -0.3071 0.3658 +64374TIP3 H1 3185 0.978 11.235 8.630 0.3667 -0.4029 0.2855 +64374TIP3 H2 3186 0.870 11.130 8.624 1.3830 -1.4159 -0.8421 +64375TIP3 OH2 3187 5.692 -0.002 13.955 0.5644 0.6380 0.0759 +64375TIP3 H1 3188 5.713 0.012 14.048 -0.1773 0.4947 0.2711 +64375TIP3 H2 3189 5.669 0.086 13.923 0.6548 0.6599 0.0709 +64376TIP3 OH2 3190 0.763 9.909 6.956 0.1641 0.2669 -0.1252 +64376TIP3 H1 3191 0.681 9.952 6.979 1.2740 2.0676 0.6096 +64376TIP3 H2 3192 0.761 9.826 7.004 -0.2790 1.2553 1.6520 +64377TIP3 OH2 3193 4.685 10.442 10.906 0.5137 0.3473 -0.5289 +64377TIP3 H1 3194 4.690 10.464 10.813 -1.9238 -0.5470 -0.9536 +64377TIP3 H2 3195 4.684 10.346 10.907 3.7741 0.2001 0.7374 +64378TIP3 OH2 3196 2.240 0.027 12.927 0.1823 -0.5035 -0.1761 +64378TIP3 H1 3197 2.209 0.058 12.842 0.5847 -0.6993 -0.3985 +64378TIP3 H2 3198 2.203 0.088 12.990 1.2566 0.6533 -0.6296 +64379TIP3 OH2 3199 3.809 0.064 12.594 0.3927 -0.3625 0.6612 +64379TIP3 H1 3200 3.852 0.144 12.625 -2.6517 1.2496 1.0471 +64379TIP3 H2 3201 3.795 0.079 12.501 1.1401 -1.1493 0.4085 +64380TIP3 OH2 3202 1.960 1.429 9.055 -0.0073 -0.2699 -0.2220 +64380TIP3 H1 3203 1.916 1.460 9.134 -0.4352 1.5766 -1.1323 +64380TIP3 H2 3204 2.038 1.484 9.049 -0.3274 0.0798 -1.4098 +64381TIP3 OH2 3205 6.228 4.441 9.834 -0.2082 -0.3812 0.5393 +64381TIP3 H1 3206 6.286 4.366 9.842 1.1464 0.5418 -0.2769 +64381TIP3 H2 3207 6.249 4.480 9.749 -1.2420 0.6287 0.7127 +64382TIP3 OH2 3208 3.674 5.869 8.061 0.1277 0.8580 -1.1445 +64382TIP3 H1 3209 3.633 5.851 7.977 0.3540 0.5537 -1.1869 +64382TIP3 H2 3210 3.603 5.903 8.116 -0.5362 -1.0805 -0.7387 +64383TIP3 OH2 3211 10.216 8.626 13.496 -0.2085 0.6441 0.0283 +64383TIP3 H1 3212 10.177 8.576 13.424 -0.4762 0.2794 0.4188 +64383TIP3 H2 3213 10.187 8.580 13.575 2.4463 -0.7464 0.3326 +64384TIP3 OH2 3214 3.889 0.649 8.900 -0.4945 0.9305 0.6676 +64384TIP3 H1 3215 3.847 0.704 8.834 0.2517 0.4481 -0.2362 +64384TIP3 H2 3216 3.927 0.711 8.962 -0.2216 1.4239 0.0119 +64385TIP3 OH2 3217 6.709 2.116 12.931 0.0515 -0.1567 -0.0561 +64385TIP3 H1 3218 6.798 2.130 12.901 0.3326 0.0250 0.8185 +64385TIP3 H2 3219 6.654 2.142 12.858 0.6438 2.3322 0.3137 +64386TIP3 OH2 3220 7.916 4.059 11.567 0.0247 0.7376 0.0328 +64386TIP3 H1 3221 7.986 4.097 11.620 1.2799 -0.3453 -0.8146 +64386TIP3 H2 3222 7.932 3.965 11.568 -1.5861 0.4224 0.0300 +64387TIP3 OH2 3223 2.779 9.521 12.613 0.0999 -0.3067 0.2918 +64387TIP3 H1 3224 2.718 9.476 12.554 -0.3372 -0.8205 1.1210 +64387TIP3 H2 3225 2.835 9.452 12.647 -0.1267 -0.1356 1.0357 +64388TIP3 OH2 3226 5.618 11.489 10.931 0.3464 0.2169 0.4840 +64388TIP3 H1 3227 5.712 11.500 10.946 0.5712 0.4998 -0.9999 +64388TIP3 H2 3228 5.579 11.570 10.965 1.0675 1.8317 -2.2233 +64389TIP3 OH2 3229 10.106 8.629 15.085 0.3706 -0.6844 0.0031 +64389TIP3 H1 3230 10.068 8.632 15.174 -0.0576 -0.9376 -0.1651 +64389TIP3 H2 3231 10.050 8.687 15.034 -0.0084 -1.3170 -0.3239 +64390TIP3 OH2 3232 5.787 11.150 13.283 -0.3138 -0.1567 0.1484 +64390TIP3 H1 3233 5.860 11.090 13.298 -1.4229 -1.3392 0.9492 +64390TIP3 H2 3234 5.753 11.169 13.370 -0.6540 0.8078 -0.1780 +64391TIP3 OH2 3235 10.581 5.106 7.930 -0.0628 0.0892 0.3985 +64391TIP3 H1 3236 10.589 5.019 7.890 -1.4634 -0.4372 1.2149 +64391TIP3 H2 3237 10.523 5.154 7.871 -0.6836 -0.1092 0.8336 +64392TIP3 OH2 3238 8.516 3.535 8.649 -0.4398 -0.3927 -0.2536 +64392TIP3 H1 3239 8.591 3.566 8.701 -0.5290 1.3113 -1.0528 +64392TIP3 H2 3240 8.454 3.608 8.651 -1.6743 -1.4096 -0.4058 +64393TIP3 OH2 3241 3.771 9.055 9.538 0.3648 0.2135 -0.2073 +64393TIP3 H1 3242 3.806 9.117 9.601 -0.8541 -0.2425 0.9816 +64393TIP3 H2 3243 3.848 9.010 9.503 1.1101 0.9500 0.4488 +64394TIP3 OH2 3244 6.388 5.932 15.806 0.0035 0.1203 0.3937 +64394TIP3 H1 3245 6.327 5.998 15.842 -1.7302 -0.5038 -1.2368 +64394TIP3 H2 3246 6.414 5.968 15.721 -0.5971 -1.0598 -0.3069 +64395TIP3 OH2 3247 9.735 8.985 13.112 -0.3155 0.3809 0.0123 +64395TIP3 H1 3248 9.656 8.932 13.103 -0.7787 0.9061 0.8821 +64395TIP3 H2 3249 9.765 8.969 13.201 -1.2019 2.5414 0.7747 +64396TIP3 OH2 3250 7.204 5.102 7.679 0.0740 0.3215 -0.0346 +64396TIP3 H1 3251 7.290 5.069 7.708 0.6139 0.6373 -1.2241 +64396TIP3 H2 3252 7.204 5.194 7.707 0.7273 0.7157 -1.2260 +64397TIP3 OH2 3253 3.492 1.896 8.784 -0.0180 -0.1538 -0.1493 +64397TIP3 H1 3254 3.517 1.821 8.731 0.7776 0.0948 -0.1336 +64397TIP3 H2 3255 3.506 1.972 8.728 -1.6668 -0.0461 -0.4835 +64398TIP3 OH2 3256 8.557 5.957 15.038 0.3046 -0.1660 -0.2708 +64398TIP3 H1 3257 8.579 5.864 15.036 -1.1016 -0.5172 -1.5083 +64398TIP3 H2 3258 8.640 6.002 15.050 0.7512 -1.6351 3.4011 +64399TIP3 OH2 3259 6.649 10.654 13.982 -0.1877 0.2206 -0.2860 +64399TIP3 H1 3260 6.599 10.625 14.059 0.8958 0.1094 0.3986 +64399TIP3 H2 3261 6.669 10.574 13.935 0.3334 0.1458 0.0602 +64400TIP3 OH2 3262 1.240 6.241 11.879 0.6908 0.7003 0.6549 +64400TIP3 H1 3263 1.144 6.239 11.885 0.6495 0.0735 0.0733 +64400TIP3 H2 3264 1.263 6.152 11.851 1.2553 1.4783 -1.5472 +64401TIP3 OH2 3265 8.991 8.184 12.991 0.0256 -0.0185 0.2733 +64401TIP3 H1 3266 8.969 8.102 13.035 2.2106 -0.0951 1.3688 +64401TIP3 H2 3267 8.920 8.244 13.016 0.6388 -0.3468 3.1620 +64402TIP3 OH2 3268 8.945 2.659 9.773 -0.1909 0.1190 0.0102 +64402TIP3 H1 3269 8.871 2.719 9.766 -1.2898 -1.1593 0.2897 +64402TIP3 H2 3270 8.917 2.581 9.725 0.3015 -1.0195 1.5184 +64403TIP3 OH2 3271 4.756 7.236 12.962 -0.7522 -0.4047 0.2803 +64403TIP3 H1 3272 4.792 7.164 12.910 0.4677 -0.7182 1.5131 +64403TIP3 H2 3273 4.707 7.289 12.898 -4.0524 -3.6962 -0.2498 +64404TIP3 OH2 3274 5.147 2.496 9.994 1.0089 -0.5272 0.0833 +64404TIP3 H1 3275 5.137 2.533 9.906 -1.6634 -1.9133 -0.3124 +64404TIP3 H2 3276 5.089 2.549 10.049 0.2225 -1.5759 0.3085 +64405TIP3 OH2 3277 5.266 3.164 9.082 0.7307 0.1392 -0.2972 +64405TIP3 H1 3278 5.269 3.139 8.990 2.3313 -0.1472 -0.1988 +64405TIP3 H2 3279 5.335 3.230 9.091 1.9186 -1.1939 1.0423 +64406TIP3 OH2 3280 4.647 11.076 12.090 0.2071 -0.5815 -0.2274 +64406TIP3 H1 3281 4.724 11.128 12.115 0.4737 -1.0290 -0.0966 +64406TIP3 H2 3282 4.648 11.075 11.994 0.8531 -1.2868 -0.2226 +64407TIP3 OH2 3283 6.913 5.650 13.829 -0.6703 -0.0733 -0.4114 +64407TIP3 H1 3284 6.893 5.571 13.779 -2.0826 -1.0333 1.5332 +64407TIP3 H2 3285 6.930 5.618 13.918 0.9849 1.6293 -0.0595 +64408TIP3 OH2 3286 5.616 8.474 10.018 0.1681 0.4348 -0.0911 +64408TIP3 H1 3287 5.567 8.508 10.093 1.8549 2.8231 0.0248 +64408TIP3 H2 3288 5.553 8.418 9.973 -0.9963 -0.9608 2.9328 +64409TIP3 OH2 3289 8.853 9.031 13.592 -0.1166 -0.2929 -0.1176 +64409TIP3 H1 3290 8.774 9.075 13.622 -1.5367 -2.7701 0.0550 +64409TIP3 H2 3291 8.849 8.943 13.632 3.5885 -0.0432 1.2814 +64410TIP3 OH2 3292 0.768 2.908 9.560 1.1853 0.3570 0.1455 +64410TIP3 H1 3293 0.762 2.970 9.632 -0.2366 -0.8773 1.1607 +64410TIP3 H2 3294 0.742 2.824 9.598 -0.9399 -0.1110 -2.0392 +64411TIP3 OH2 3295 10.467 1.908 12.915 0.1222 -0.4930 0.5365 +64411TIP3 H1 3296 10.528 1.954 12.973 2.1013 -0.5155 -1.3990 +64411TIP3 H2 3297 10.458 1.821 12.954 0.4661 -0.1348 1.4406 +64412TIP3 OH2 3298 1.989 4.985 13.755 -0.0519 -0.1015 -0.1841 +64412TIP3 H1 3299 1.908 4.945 13.725 0.5938 -0.0835 -2.0911 +64412TIP3 H2 3300 2.053 4.914 13.752 -0.2035 -0.4274 2.4794 +64413TIP3 OH2 3301 4.528 3.551 12.757 -0.1863 -0.1156 -0.4658 +64413TIP3 H1 3302 4.481 3.577 12.678 1.0289 1.1899 -0.8003 +64413TIP3 H2 3303 4.574 3.631 12.785 -0.2814 -0.6503 1.3374 +64414TIP3 OH2 3304 2.481 5.481 9.663 -0.4509 0.6295 -0.2369 +64414TIP3 H1 3305 2.427 5.444 9.593 -0.7714 1.5491 -0.4863 +64414TIP3 H2 3306 2.425 5.547 9.705 0.1376 0.8989 0.1418 +64415TIP3 OH2 3307 0.910 5.030 14.216 -0.2515 0.1478 0.3780 +64415TIP3 H1 3308 0.863 5.045 14.298 -1.4587 0.7380 -0.3880 +64415TIP3 H2 3309 0.996 4.998 14.242 -0.4974 0.6656 1.8746 +64416TIP3 OH2 3310 10.337 7.476 9.390 -0.1520 0.3494 -0.4561 +64416TIP3 H1 3311 10.397 7.416 9.345 -1.2887 -0.0300 -1.5254 +64416TIP3 H2 3312 10.373 7.484 9.479 -0.0698 -2.1101 -0.1951 +64417TIP3 OH2 3313 5.456 6.676 8.904 0.1707 -0.3869 -0.0039 +64417TIP3 H1 3314 5.506 6.744 8.858 -0.8503 0.5473 0.2017 +64417TIP3 H2 3315 5.447 6.605 8.841 1.0853 -0.2398 -0.3038 +64418TIP3 OH2 3316 4.906 10.360 11.355 -0.3718 -0.4766 -0.1140 +64418TIP3 H1 3317 4.956 10.281 11.372 -1.0748 -1.2454 -1.4626 +64418TIP3 H2 3318 4.823 10.346 11.400 0.7354 1.0699 2.6671 +64419TIP3 OH2 3319 1.938 8.109 13.736 -0.6058 -0.4911 -0.6890 +64419TIP3 H1 3320 1.955 8.139 13.647 -1.3057 0.5213 -0.5094 +64419TIP3 H2 3321 1.989 8.168 13.792 -1.5936 0.0742 -0.3506 +64420TIP3 OH2 3322 9.392 8.764 12.781 0.7080 0.2065 0.2733 +64420TIP3 H1 3323 9.487 8.776 12.781 0.8777 -0.6125 -1.8992 +64420TIP3 H2 3324 9.356 8.852 12.768 1.5678 0.0688 -6.4022 +64421TIP3 OH2 3325 5.971 4.488 13.579 -0.3022 0.0914 -0.4134 +64421TIP3 H1 3326 6.007 4.484 13.490 3.0635 -1.5814 0.8531 +64421TIP3 H2 3327 5.933 4.402 13.593 1.0873 -0.4100 0.4254 +64422TIP3 OH2 3328 11.024 7.607 10.924 -0.6341 0.2325 -0.1918 +64422TIP3 H1 3329 11.007 7.524 10.968 -0.2829 1.1277 1.7320 +64422TIP3 H2 3330 11.054 7.582 10.836 0.0611 -1.6983 0.5456 +64423TIP3 OH2 3331 2.533 0.381 12.624 -0.2834 -0.1101 0.2254 +64423TIP3 H1 3332 2.625 0.397 12.643 -0.2719 -0.2197 0.2608 +64423TIP3 H2 3333 2.499 0.466 12.595 -0.2993 0.0483 0.7122 +64424TIP3 OH2 3334 11.045 5.365 11.445 -0.2479 -0.0040 -0.1103 +64424TIP3 H1 3335 11.005 5.450 11.431 -0.5942 -0.3669 -1.4873 +64424TIP3 H2 3336 11.128 5.369 11.398 -0.4772 -0.5685 -0.5849 +64425TIP3 OH2 3337 5.816 2.407 8.872 0.1045 0.1018 0.0730 +64425TIP3 H1 3338 5.830 2.495 8.837 -0.4091 0.5887 1.0227 +64425TIP3 H2 3339 5.727 2.385 8.845 -0.0001 0.1463 0.3774 +64426TIP3 OH2 3340 9.995 5.862 13.469 0.4499 0.5773 -0.3474 +64426TIP3 H1 3341 10.079 5.833 13.434 0.4628 2.0363 -1.6077 +64426TIP3 H2 3342 9.935 5.791 13.447 1.4371 -0.8148 1.2018 +64427TIP3 OH2 3343 0.031 4.671 14.894 0.0224 0.5978 -0.4790 +64427TIP3 H1 3344 0.010 4.595 14.947 2.8282 0.2656 0.3272 +64427TIP3 H2 3345 0.015 4.746 14.952 -1.0061 0.5433 -0.6670 +64428TIP3 OH2 3346 10.927 11.197 10.957 0.4535 -0.1785 0.0610 +64428TIP3 H1 3347 10.857 11.134 10.938 0.3854 0.0050 -0.3013 +64428TIP3 H2 3348 10.914 11.267 10.894 -1.1145 1.5214 2.1329 +64429TIP3 OH2 3349 1.139 6.253 10.936 0.7269 0.4808 -0.5644 +64429TIP3 H1 3350 1.150 6.334 10.986 1.6642 0.2113 -0.3282 +64429TIP3 H2 3351 1.183 6.186 10.987 -0.5958 -0.3241 -0.4381 +64430TIP3 OH2 3352 8.584 7.953 9.440 0.6564 0.1956 -0.0857 +64430TIP3 H1 3353 8.675 7.956 9.471 1.2993 1.2213 -1.9352 +64430TIP3 H2 3354 8.560 8.045 9.429 -0.0498 -0.0959 -1.1107 +64431TIP3 OH2 3355 4.461 1.748 14.499 -0.8058 0.0408 -0.6040 +64431TIP3 H1 3356 4.373 1.766 14.533 -0.7103 0.7950 -0.7413 +64431TIP3 H2 3357 4.520 1.785 14.564 -0.6235 1.6715 -1.6425 +64432TIP3 OH2 3358 5.735 9.987 14.965 0.0008 -0.1077 0.0761 +64432TIP3 H1 3359 5.766 10.077 14.969 2.0919 -0.7225 -0.6945 +64432TIP3 H2 3360 5.663 9.988 14.903 0.0207 1.0217 0.0598 +64433TIP3 OH2 3361 1.551 8.847 13.564 0.0586 -0.2694 0.1827 +64433TIP3 H1 3362 1.521 8.838 13.474 0.1139 -2.5285 0.3466 +64433TIP3 H2 3363 1.471 8.854 13.616 -0.0747 -1.3999 0.1575 +64434TIP3 OH2 3364 8.971 10.513 12.505 0.0835 -0.0078 -0.7800 +64434TIP3 H1 3365 8.943 10.459 12.578 0.8998 0.9538 0.2675 +64434TIP3 H2 3366 9.046 10.467 12.468 -0.6452 -0.7580 -1.3648 +64435TIP3 OH2 3367 8.142 2.797 13.707 -0.3852 -0.2010 0.1126 +64435TIP3 H1 3368 8.205 2.813 13.777 0.0230 0.5760 -0.4193 +64435TIP3 H2 3369 8.058 2.786 13.752 -0.0748 -0.0209 0.7432 +64436TIP3 OH2 3370 2.612 11.055 11.155 0.1444 -0.5225 -0.5627 +64436TIP3 H1 3371 2.640 11.029 11.243 -1.3005 2.8326 1.0199 +64436TIP3 H2 3372 2.694 11.072 11.109 0.9056 -0.2032 0.8504 +64437TIP3 OH2 3373 8.147 4.988 11.519 0.0986 0.1360 -0.0615 +64437TIP3 H1 3374 8.090 4.910 11.513 -0.0492 0.0805 1.7007 +64437TIP3 H2 3375 8.235 4.954 11.504 0.0795 -0.4745 1.0684 +64438TIP3 OH2 3376 5.193 1.178 8.380 0.1138 -0.2745 0.5611 +64438TIP3 H1 3377 5.210 1.088 8.408 1.3255 0.1672 1.3046 +64438TIP3 H2 3378 5.183 1.172 8.285 -1.0261 -1.3496 0.7184 +64439TIP3 OH2 3379 6.220 7.243 9.262 0.2282 0.4094 -0.6570 +64439TIP3 H1 3380 6.135 7.200 9.255 -0.3686 1.7689 -2.5286 +64439TIP3 H2 3381 6.266 7.195 9.331 -1.7809 -0.7910 -0.0795 +64440TIP3 OH2 3382 6.266 7.572 14.356 -0.2682 0.1773 0.4415 +64440TIP3 H1 3383 6.188 7.603 14.403 -0.6838 2.1430 -1.3950 +64440TIP3 H2 3384 6.232 7.528 14.279 0.4386 0.1892 0.1179 +64441TIP3 OH2 3385 9.005 1.500 10.453 -0.1924 -0.0653 0.5598 +64441TIP3 H1 3386 9.023 1.417 10.409 1.6707 -0.0727 1.2457 +64441TIP3 H2 3387 9.050 1.566 10.400 -2.3776 0.6901 -0.4747 +64442TIP3 OH2 3388 0.204 7.973 8.839 0.0915 0.3466 0.3009 +64442TIP3 H1 3389 0.277 8.031 8.817 0.1513 1.3046 2.6676 +64442TIP3 H2 3390 0.146 7.977 8.763 1.6330 0.9535 -0.9056 +64443TIP3 OH2 3391 8.796 7.791 12.321 -0.0287 0.0183 0.2750 +64443TIP3 H1 3392 8.802 7.767 12.229 -1.2874 -1.7726 0.6055 +64443TIP3 H2 3393 8.842 7.721 12.367 2.7097 2.0879 0.9606 +64444TIP3 OH2 3394 1.275 6.899 12.550 -0.2215 -0.0454 -0.4291 +64444TIP3 H1 3395 1.332 6.827 12.522 1.2279 0.0144 2.0893 +64444TIP3 H2 3396 1.197 6.855 12.586 0.1542 -0.3242 0.0563 +64445TIP3 OH2 3397 11.538 6.507 10.102 0.2508 -0.0496 -0.0497 +64445TIP3 H1 3398 11.538 6.580 10.163 0.5065 0.2929 -0.4576 +64445TIP3 H2 3399 11.617 6.519 10.050 0.8237 -1.1571 0.5280 +64446TIP3 OH2 3400 10.143 8.923 14.496 -0.1801 0.1765 -0.3712 +64446TIP3 H1 3401 10.050 8.924 14.472 -0.0601 0.1589 -0.8570 +64446TIP3 H2 3402 10.184 8.867 14.430 0.3186 0.9275 -0.7162 +64447TIP3 OH2 3403 6.896 7.764 10.467 -0.1934 0.3496 0.6160 +64447TIP3 H1 3404 6.847 7.748 10.547 0.8213 -2.2375 0.8215 +64447TIP3 H2 3405 6.987 7.772 10.495 -0.0280 1.2062 -0.1141 +64448TIP3 OH2 3406 2.118 7.384 14.292 -0.6874 0.2920 -0.1263 +64448TIP3 H1 3407 2.122 7.289 14.281 1.0127 -0.1708 3.0623 +64448TIP3 H2 3408 2.171 7.419 14.220 -0.4167 -1.2694 -0.7322 +64449TIP3 OH2 3409 8.145 8.605 12.283 0.5373 0.2796 0.5234 +64449TIP3 H1 3410 8.125 8.586 12.375 -1.8569 -1.2460 -0.2268 +64449TIP3 H2 3411 8.173 8.521 12.247 -0.2125 0.4616 -0.5203 +64450TIP3 OH2 3412 9.328 5.019 7.569 0.1856 -0.2082 -0.4361 +64450TIP3 H1 3413 9.315 5.105 7.610 0.1928 -0.4660 0.1224 +64450TIP3 H2 3414 9.296 5.030 7.480 0.0448 0.3340 -0.3260 +64451TIP3 OH2 3415 2.077 9.987 10.275 0.2606 -0.3193 0.1094 +64451TIP3 H1 3416 2.005 10.033 10.232 -0.9870 -0.1391 2.2984 +64451TIP3 H2 3417 2.104 9.921 10.210 -1.7264 -0.2659 -0.8477 +64452TIP3 OH2 3418 8.572 8.867 13.530 0.2791 -0.1486 0.1383 +64452TIP3 H1 3419 8.586 8.772 13.526 -4.2016 -1.0223 -0.2451 +64452TIP3 H2 3420 8.593 8.898 13.441 2.1164 -0.6418 0.3660 +64453TIP3 OH2 3421 7.132 4.625 10.249 -0.1286 0.0434 0.0312 +64453TIP3 H1 3422 7.139 4.534 10.220 0.2336 -0.2465 1.0255 +64453TIP3 H2 3423 7.044 4.652 10.222 0.5122 0.1062 -2.2229 +64454TIP3 OH2 3424 7.339 11.506 9.706 0.3098 -0.1817 0.0594 +64454TIP3 H1 3425 7.270 11.546 9.759 -1.2995 0.1476 -2.1370 +64454TIP3 H2 3426 7.352 11.568 9.634 0.2409 -1.9381 -1.5335 +64455TIP3 OH2 3427 8.804 6.947 11.191 0.5167 -0.3330 -0.1932 +64455TIP3 H1 3428 8.731 6.904 11.235 1.1054 0.6526 1.9036 +64455TIP3 H2 3429 8.815 7.030 11.238 2.0224 0.2350 -1.4326 +64456TIP3 OH2 3430 10.832 4.699 7.376 -0.3857 -0.2486 0.8452 +64456TIP3 H1 3431 10.871 4.767 7.321 1.5872 0.7779 3.3162 +64456TIP3 H2 3432 10.738 4.717 7.373 -0.2010 0.6396 -0.9672 +64457TIP3 OH2 3433 8.619 1.550 13.217 -0.4399 -0.0112 -0.3110 +64457TIP3 H1 3434 8.583 1.638 13.209 -0.2447 0.0816 -0.2053 +64457TIP3 H2 3435 8.714 1.563 13.213 -0.3412 -0.0396 1.1226 +64458TIP3 OH2 3436 6.200 7.415 10.240 -0.1833 0.5165 0.2829 +64458TIP3 H1 3437 6.205 7.386 10.331 -0.3879 1.8273 0.7355 +64458TIP3 H2 3438 6.281 7.383 10.200 0.5854 1.1467 1.3049 +64459TIP3 OH2 3439 1.178 7.646 12.943 0.5287 0.0567 -0.0500 +64459TIP3 H1 3440 1.241 7.718 12.955 0.9457 -0.1943 -0.6726 +64459TIP3 H2 3441 1.184 7.596 13.025 -0.2442 1.0828 0.6516 +64460TIP3 OH2 3442 0.638 5.459 9.532 0.2491 0.6324 -0.1151 +64460TIP3 H1 3443 0.626 5.384 9.589 0.1793 0.1491 -0.7526 +64460TIP3 H2 3444 0.701 5.430 9.466 -0.6240 0.7372 -1.0317 +64461TIP3 OH2 3445 5.244 3.539 10.020 0.5031 -0.4978 -0.2219 +64461TIP3 H1 3446 5.209 3.628 10.018 0.3748 -0.5517 -0.3313 +64461TIP3 H2 3447 5.324 3.546 10.073 0.2763 -0.3971 0.1116 +64462TIP3 OH2 3448 0.355 6.774 14.423 -0.1198 -0.2848 0.7939 +64462TIP3 H1 3449 0.405 6.836 14.476 2.6356 -1.1322 -0.6375 +64462TIP3 H2 3450 0.367 6.690 14.468 -0.5853 -0.4492 0.6142 +64463TIP3 OH2 3451 6.766 10.481 14.307 0.0403 -0.3601 0.9249 +64463TIP3 H1 3452 6.831 10.452 14.371 -0.4992 0.8170 2.0489 +64463TIP3 H2 3453 6.771 10.576 14.308 0.3238 -0.2961 -1.1569 +64464TIP3 OH2 3454 8.841 9.622 14.916 0.1222 -0.0415 0.4706 +64464TIP3 H1 3455 8.746 9.617 14.901 0.3640 0.8206 -1.8672 +64464TIP3 H2 3456 8.863 9.713 14.896 1.4488 -0.2190 1.0490 +64465TIP3 OH2 3457 0.464 6.963 14.601 0.1093 -0.0547 0.2143 +64465TIP3 H1 3458 0.455 7.053 14.569 -0.8247 -0.3437 -0.3682 +64465TIP3 H2 3459 0.415 6.962 14.684 -1.8076 -0.5504 -0.8598 +64466TIP3 OH2 3460 9.375 3.042 14.040 -0.0504 -0.0878 -0.3430 +64466TIP3 H1 3461 9.377 2.983 14.115 -0.4180 -0.8043 -0.8943 +64466TIP3 H2 3462 9.366 2.985 13.964 1.4606 0.5387 -1.0469 +64467TIP3 OH2 3463 10.216 11.029 13.388 -0.3472 -0.0054 -0.0782 +64467TIP3 H1 3464 10.121 11.039 13.382 -0.2830 -0.2435 -2.6665 +64467TIP3 H2 3465 10.242 11.090 13.457 -2.3382 0.1954 0.5738 +64468TIP3 OH2 3466 3.995 3.914 11.501 -0.0816 -0.0559 0.0362 +64468TIP3 H1 3467 4.034 3.978 11.561 -0.0892 0.8677 -0.9071 +64468TIP3 H2 3468 3.929 3.869 11.554 -0.1503 0.7939 0.7016 +64469TIP3 OH2 3469 9.319 7.544 8.526 0.4365 0.3994 0.1583 +64469TIP3 H1 3470 9.228 7.565 8.508 -0.0020 0.3468 2.0242 +64469TIP3 H2 3471 9.368 7.576 8.450 -1.0005 1.5543 -0.3131 +64470TIP3 OH2 3472 9.388 1.555 8.063 -0.4996 0.0424 -0.0525 +64470TIP3 H1 3473 9.449 1.517 8.000 1.9012 0.5505 1.8152 +64470TIP3 H2 3474 9.439 1.623 8.107 -2.5153 0.6600 1.4732 +64471TIP3 OH2 3475 6.468 0.765 7.759 0.4445 0.4711 -0.8669 +64471TIP3 H1 3476 6.529 0.715 7.705 -0.0999 -1.2699 0.0425 +64471TIP3 H2 3477 6.420 0.819 7.696 -0.2178 -1.5356 -2.2028 +64472TIP3 OH2 3478 10.180 11.329 7.979 -0.0010 -0.2949 0.4472 +64472TIP3 H1 3479 10.206 11.238 7.964 1.3571 0.2399 -0.7350 +64472TIP3 H2 3480 10.194 11.343 8.072 1.2845 -0.8755 0.3645 +64473TIP3 OH2 3481 3.156 7.379 13.045 0.2872 -0.0361 -0.4365 +64473TIP3 H1 3482 3.063 7.391 13.028 0.0775 -1.4357 -0.4368 +64473TIP3 H2 3483 3.200 7.424 12.973 -0.3577 1.1666 -0.0936 +64474TIP3 OH2 3484 9.526 7.697 12.660 -0.2004 0.2973 0.2421 +64474TIP3 H1 3485 9.571 7.781 12.663 0.4433 -0.0716 1.6271 +64474TIP3 H2 3486 9.482 7.697 12.574 1.7266 1.0238 -0.8139 +64475TIP3 OH2 3487 9.369 0.103 10.454 0.2222 -0.1096 0.1484 +64475TIP3 H1 3488 9.285 0.122 10.412 -0.4535 -0.2922 1.3666 +64475TIP3 H2 3489 9.430 0.166 10.417 -0.3992 -0.1077 -0.9081 +64476TIP3 OH2 3490 4.191 5.187 14.025 -0.0451 0.5701 -0.0462 +64476TIP3 H1 3491 4.139 5.112 13.996 1.0489 -0.2048 -0.0696 +64476TIP3 H2 3492 4.162 5.259 13.969 -1.4666 0.3118 0.3055 +64477TIP3 OH2 3493 3.755 5.510 11.560 0.2640 -0.1784 -0.1072 +64477TIP3 H1 3494 3.709 5.524 11.642 -0.0622 0.8732 -0.4577 +64477TIP3 H2 3495 3.819 5.441 11.580 -1.0102 -1.1975 0.5442 +64478TIP3 OH2 3496 10.574 2.075 13.106 1.2354 0.0936 0.4464 +64478TIP3 H1 3497 10.558 2.164 13.138 -0.6791 0.2886 -0.8517 +64478TIP3 H2 3498 10.520 2.019 13.162 1.3663 -0.0856 0.3942 +64479TIP3 OH2 3499 8.206 10.537 10.906 0.3931 0.3013 -0.4230 +64479TIP3 H1 3500 8.213 10.623 10.949 1.6606 -0.4128 0.8597 +64479TIP3 H2 3501 8.210 10.474 10.977 0.7712 -0.8779 -1.4531 +64480TIP3 OH2 3502 8.902 8.340 9.535 -0.2939 0.3126 0.1484 +64480TIP3 H1 3503 8.949 8.320 9.616 0.7441 1.7857 -0.0540 +64480TIP3 H2 3504 8.848 8.417 9.557 -1.3568 -0.3390 -0.0960 +64481TIP3 OH2 3505 6.858 4.059 12.217 -0.0856 -0.0801 0.4534 +64481TIP3 H1 3506 6.909 4.127 12.262 1.2517 -0.2737 -0.6993 +64481TIP3 H2 3507 6.918 3.984 12.212 -1.0475 -0.8729 0.4599 +64482TIP3 OH2 3508 5.885 1.557 11.930 0.2298 -0.1802 0.0238 +64482TIP3 H1 3509 5.884 1.566 12.025 -1.0437 0.2508 -0.0135 +64482TIP3 H2 3510 5.795 1.532 11.907 0.2478 0.7654 -1.1567 +64483TIP3 OH2 3511 8.463 8.953 12.442 -0.2211 0.4740 -0.0680 +64483TIP3 H1 3512 8.408 9.007 12.499 -0.9027 -1.0804 0.8158 +64483TIP3 H2 3513 8.552 8.966 12.474 -0.2439 1.8447 -0.5277 +64484TIP3 OH2 3514 6.408 10.009 14.897 -0.2289 -0.3787 -0.1022 +64484TIP3 H1 3515 6.343 9.967 14.841 -0.2986 1.2605 -1.3452 +64484TIP3 H2 3516 6.389 9.978 14.985 -3.5659 1.0000 -0.2020 +64485TIP3 OH2 3517 2.761 5.830 11.598 -0.6738 0.2256 0.0932 +64485TIP3 H1 3518 2.669 5.814 11.619 -0.3648 -0.2193 1.1939 +64485TIP3 H2 3519 2.802 5.744 11.601 -0.3615 0.3092 -1.2189 +64486TIP3 OH2 3520 9.686 11.372 12.493 -0.2467 0.2308 -0.6436 +64486TIP3 H1 3521 9.656 11.445 12.547 2.5032 2.4171 -1.7845 +64486TIP3 H2 3522 9.610 11.349 12.439 -2.3431 -0.4605 2.3642 +64487TIP3 OH2 3523 4.951 8.103 9.633 0.1715 -0.2599 0.3825 +64487TIP3 H1 3524 5.033 8.070 9.598 2.2321 2.0402 2.5748 +64487TIP3 H2 3525 4.944 8.192 9.598 -1.9309 -0.6981 -0.4775 +64488TIP3 OH2 3526 6.335 0.845 8.444 -0.3864 0.6441 0.3791 +64488TIP3 H1 3527 6.272 0.889 8.502 -0.7533 -0.3102 0.7131 +64488TIP3 H2 3528 6.416 0.894 8.457 -0.3116 0.1022 2.1442 +64489TIP3 OH2 3529 6.846 7.749 13.409 -0.0371 -0.2962 -0.2469 +64489TIP3 H1 3530 6.872 7.658 13.422 -0.9126 -0.4686 0.4150 +64489TIP3 H2 3531 6.920 7.800 13.441 0.3451 -0.7770 -0.3662 +64490TIP3 OH2 3532 10.816 0.613 13.198 -0.1682 -0.3212 -0.0651 +64490TIP3 H1 3533 10.729 0.614 13.158 0.0215 -0.4377 -0.4903 +64490TIP3 H2 3534 10.876 0.629 13.125 0.1042 0.8862 0.4052 +64491TIP3 OH2 3535 2.135 2.950 14.753 -0.6857 -0.3482 0.3688 +64491TIP3 H1 3536 2.062 2.892 14.731 -0.4326 -0.2786 -0.7061 +64491TIP3 H2 3537 2.203 2.928 14.690 -0.3422 0.6589 0.3674 +64492TIP3 OH2 3538 5.988 10.464 11.532 0.2294 -0.1959 -0.4748 +64492TIP3 H1 3539 6.058 10.418 11.486 0.3102 2.6230 -3.5148 +64492TIP3 H2 3540 5.922 10.396 11.549 1.2249 -1.8465 -2.7302 +64493TIP3 OH2 3541 5.500 6.567 9.512 -0.3190 -0.4042 0.3641 +64493TIP3 H1 3542 5.539 6.543 9.428 1.2449 -0.5418 1.0864 +64493TIP3 H2 3543 5.532 6.500 9.573 -0.0345 0.6358 1.3901 +64494TIP3 OH2 3544 7.638 2.659 11.096 0.5929 -0.3164 -0.0129 +64494TIP3 H1 3545 7.719 2.709 11.086 0.7264 -0.4120 0.5552 +64494TIP3 H2 3546 7.569 2.722 11.077 0.7930 -0.1576 -0.2166 +64495TIP3 OH2 3547 4.741 0.131 10.495 0.0323 0.3384 0.1205 +64495TIP3 H1 3548 4.702 0.048 10.466 1.4786 -0.3523 0.0719 +64495TIP3 H2 3549 4.813 0.147 10.433 1.5585 0.1605 1.7544 +64496TIP3 OH2 3550 0.437 4.898 13.835 0.1669 -0.1733 0.3843 +64496TIP3 H1 3551 0.379 4.973 13.848 -0.9191 -0.5533 -1.7673 +64496TIP3 H2 3552 0.480 4.915 13.751 0.9389 -1.3118 0.5214 +64497TIP3 OH2 3553 4.279 11.249 9.052 -0.6799 0.2277 0.4520 +64497TIP3 H1 3554 4.252 11.302 8.976 2.4289 0.0040 -0.9250 +64497TIP3 H2 3555 4.248 11.161 9.032 0.1525 0.1608 -0.6124 +64498TIP3 OH2 3556 2.866 10.803 8.414 0.2466 0.2378 0.6610 +64498TIP3 H1 3557 2.882 10.716 8.451 -0.1904 -0.1075 0.0586 +64498TIP3 H2 3558 2.798 10.788 8.349 0.7136 0.9118 0.0136 +64499TIP3 OH2 3559 8.872 2.461 13.197 -0.1495 0.2798 0.2136 +64499TIP3 H1 3560 8.857 2.446 13.290 0.9203 -0.6410 0.2604 +64499TIP3 H2 3561 8.800 2.417 13.153 -0.3164 0.1751 0.5919 +64500TIP3 OH2 3562 3.539 7.852 14.636 0.4908 0.8929 0.2288 +64500TIP3 H1 3563 3.515 7.801 14.559 1.6584 -1.0432 1.0881 +64500TIP3 H2 3564 3.524 7.793 14.710 1.2054 2.0423 1.3335 +64501TIP3 OH2 3565 4.759 0.352 12.518 0.5824 0.1414 0.2067 +64501TIP3 H1 3566 4.717 0.435 12.498 -1.5581 -0.8180 0.3926 +64501TIP3 H2 3567 4.776 0.312 12.433 1.0223 0.4858 0.1313 +64502TIP3 OH2 3568 7.500 10.162 13.867 -0.2052 -0.1408 0.4095 +64502TIP3 H1 3569 7.578 10.137 13.817 0.6780 -1.8357 2.4600 +64502TIP3 H2 3570 7.427 10.125 13.819 0.7376 -3.0480 1.0298 +64503TIP3 OH2 3571 1.675 8.413 10.308 0.4492 -0.1727 -0.6751 +64503TIP3 H1 3572 1.733 8.383 10.378 -0.5567 2.0150 1.2393 +64503TIP3 H2 3573 1.734 8.457 10.246 0.9615 2.2894 1.3800 +64504TIP3 OH2 3574 8.388 6.551 14.602 0.3997 -0.1856 0.3291 +64504TIP3 H1 3575 8.293 6.547 14.596 0.2707 2.6128 -1.8696 +64504TIP3 H2 3576 8.407 6.543 14.695 -2.0278 -0.3178 0.8751 +64505TIP3 OH2 3577 2.412 10.035 12.674 -0.0364 0.2503 -0.4284 +64505TIP3 H1 3578 2.362 10.034 12.593 -1.6246 2.2675 0.4405 +64505TIP3 H2 3579 2.363 9.979 12.734 0.7592 -0.6802 -0.6198 +64506TIP3 OH2 3580 2.233 11.260 11.363 -0.7224 0.5687 -0.3592 +64506TIP3 H1 3581 2.297 11.263 11.292 1.3567 -0.5437 1.3551 +64506TIP3 H2 3582 2.269 11.318 11.430 -2.1931 0.9114 0.1639 +64507TIP3 OH2 3583 6.678 9.533 11.869 0.5291 -0.3305 -0.3477 +64507TIP3 H1 3584 6.596 9.565 11.906 0.2377 -1.1218 -0.2977 +64507TIP3 H2 3585 6.713 9.474 11.935 0.6878 -0.6962 -0.7499 +64508TIP3 OH2 3586 10.356 0.508 11.936 -0.4799 0.2047 -0.6816 +64508TIP3 H1 3587 10.354 0.527 12.030 1.6085 -3.0602 0.1921 +64508TIP3 H2 3588 10.332 0.415 11.930 2.3635 -0.5123 -3.0087 +64509TIP3 OH2 3589 0.307 9.680 8.080 0.3567 0.5323 0.0160 +64509TIP3 H1 3590 0.384 9.646 8.125 1.4029 1.4820 -1.0049 +64509TIP3 H2 3591 0.317 9.650 7.989 -1.0592 -0.2604 0.0882 +64510TIP3 OH2 3592 9.110 4.123 7.908 -0.3432 -0.6509 -0.0825 +64510TIP3 H1 3593 9.080 4.189 7.845 0.3637 -0.3538 -0.1303 +64510TIP3 H2 3594 9.147 4.175 7.980 0.0319 -0.9928 -0.0274 +64511TIP3 OH2 3595 1.372 1.522 12.458 0.2910 -0.1383 -0.0851 +64511TIP3 H1 3596 1.340 1.607 12.487 -0.6070 -0.0334 -1.3274 +64511TIP3 H2 3597 1.430 1.542 12.384 3.1905 -0.3358 1.9694 +64512TIP3 OH2 3598 2.917 11.052 8.316 -0.1460 -0.2866 0.4247 +64512TIP3 H1 3599 2.925 11.022 8.225 -2.9711 1.5582 -0.5735 +64512TIP3 H2 3600 2.892 10.973 8.365 -2.7047 -0.6526 -1.2477 +64513TIP3 OH2 3601 2.675 8.798 11.913 -0.1229 -0.1688 0.0150 +64513TIP3 H1 3602 2.754 8.852 11.905 -0.7876 1.1021 1.5664 +64513TIP3 H2 3603 2.698 8.731 11.977 0.1633 -0.7368 -0.6672 +64514TIP3 OH2 3604 4.342 11.456 15.277 0.3379 0.2749 0.3105 +64514TIP3 H1 3605 4.261 11.438 15.326 0.2223 1.2575 0.5039 +64514TIP3 H2 3606 4.314 11.509 15.203 0.7583 0.2770 0.1498 +64515TIP3 OH2 3607 7.055 7.851 10.900 -0.3379 -0.1527 -0.3982 +64515TIP3 H1 3608 6.968 7.891 10.901 0.1468 0.9565 1.0841 +64515TIP3 H2 3609 7.057 7.797 10.979 1.0516 1.6038 0.8408 +64516TIP3 OH2 3610 0.841 8.472 10.818 0.0134 0.4790 0.2028 +64516TIP3 H1 3611 0.768 8.472 10.880 -0.7095 -0.3183 -0.6147 +64516TIP3 H2 3612 0.803 8.439 10.736 1.2619 0.1561 -0.2720 +64517TIP3 OH2 3613 10.104 2.119 8.420 0.3363 0.0795 0.1340 +64517TIP3 H1 3614 10.068 2.072 8.495 0.7803 -0.3020 0.1064 +64517TIP3 H2 3615 10.112 2.210 8.451 -0.4071 0.1234 0.2237 +64518TIP3 OH2 3616 10.319 9.369 12.616 -0.4213 -0.7029 1.1221 +64518TIP3 H1 3617 10.289 9.458 12.597 0.1730 0.5738 5.2074 +64518TIP3 H2 3618 10.410 9.380 12.644 0.4303 -3.0016 -0.3922 +64519TIP3 OH2 3619 9.286 10.114 9.053 -0.6003 0.4449 -0.3973 +64519TIP3 H1 3620 9.193 10.130 9.072 -0.3712 2.9622 -0.9666 +64519TIP3 H2 3621 9.287 10.034 9.000 -1.9144 -2.4849 3.5346 +64520TIP3 OH2 3622 7.099 6.098 11.864 0.0621 -0.4004 -0.4823 +64520TIP3 H1 3623 7.028 6.045 11.901 0.5659 -0.8839 -0.1851 +64520TIP3 H2 3624 7.055 6.163 11.810 -0.6502 -0.1630 0.3652 +64521TIP3 OH2 3625 9.691 5.353 13.047 0.2861 0.0603 -0.1648 +64521TIP3 H1 3626 9.766 5.400 13.011 0.1871 1.0477 0.8799 +64521TIP3 H2 3627 9.706 5.351 13.141 0.7417 -2.8398 -0.1983 +64522TIP3 OH2 3628 6.488 7.454 13.913 -0.0739 0.4713 0.1792 +64522TIP3 H1 3629 6.470 7.534 13.863 -0.1981 0.4017 0.1118 +64522TIP3 H2 3630 6.544 7.483 13.985 -0.6796 0.7502 0.5505 +64523TIP3 OH2 3631 0.089 0.643 10.438 -0.4107 -0.1420 0.0578 +64523TIP3 H1 3632 0.047 0.702 10.501 -0.9729 1.7056 -1.9305 +64523TIP3 H2 3633 0.182 0.647 10.460 -0.4761 1.2724 0.1589 +64524TIP3 OH2 3634 2.650 7.463 10.948 -0.6281 0.3889 -0.1153 +64524TIP3 H1 3635 2.668 7.533 10.885 -1.5389 -0.5258 -1.4277 +64524TIP3 H2 3636 2.561 7.433 10.928 -0.9575 0.0731 1.6251 +64525TIP3 OH2 3637 8.541 8.701 13.932 -0.3447 -0.1132 -0.5183 +64525TIP3 H1 3638 8.481 8.720 14.005 -0.2523 -1.5440 -0.0372 +64525TIP3 H2 3639 8.541 8.781 13.880 -0.8448 0.7566 0.7550 +64526TIP3 OH2 3640 9.219 1.652 13.113 0.2023 0.2864 0.6446 +64526TIP3 H1 3641 9.203 1.746 13.103 -2.5058 0.1873 2.6263 +64526TIP3 H2 3642 9.180 1.612 13.035 -1.3381 0.7093 1.1483 +64527TIP3 OH2 3643 11.259 9.595 10.808 0.3110 0.0713 -0.6190 +64527TIP3 H1 3644 11.240 9.667 10.747 0.1628 0.7503 0.2113 +64527TIP3 H2 3645 11.256 9.636 10.895 0.6488 -0.8558 -0.1617 +64528TIP3 OH2 3646 2.851 6.246 10.466 -0.3095 -0.0024 -0.4711 +64528TIP3 H1 3647 2.946 6.247 10.448 -0.4201 -1.0249 -1.2343 +64528TIP3 H2 3648 2.826 6.339 10.466 0.3719 0.2278 -2.1965 +64529TIP3 OH2 3649 1.033 1.181 14.628 0.1411 0.6314 0.4820 +64529TIP3 H1 3650 1.088 1.106 14.607 2.5266 1.3506 3.3965 +64529TIP3 H2 3651 0.990 1.157 14.710 -3.2441 0.5305 -1.1563 +64530TIP3 OH2 3652 6.602 3.789 9.411 -0.0032 -0.3629 0.0130 +64530TIP3 H1 3653 6.630 3.831 9.330 0.9752 -0.8784 0.0650 +64530TIP3 H2 3654 6.639 3.701 9.406 -0.7076 -0.7046 0.6073 +64531TIP3 OH2 3655 9.129 6.535 10.643 -0.4423 -0.1344 -0.1309 +64531TIP3 H1 3656 9.182 6.459 10.619 0.5682 0.5455 -0.1203 +64531TIP3 H2 3657 9.130 6.590 10.565 0.9890 1.0500 0.6861 +64532TIP3 OH2 3658 10.682 9.183 11.552 -0.2131 0.4547 -0.0935 +64532TIP3 H1 3659 10.594 9.184 11.516 0.2686 0.9585 -1.2741 +64532TIP3 H2 3660 10.669 9.192 11.647 -1.4406 -0.0173 -0.1990 +64533TIP3 OH2 3661 7.717 8.737 8.954 -0.3581 0.0088 0.2300 +64533TIP3 H1 3662 7.653 8.791 8.907 1.0613 0.9560 -0.6812 +64533TIP3 H2 3663 7.710 8.766 9.046 -0.0971 1.3046 -0.1309 +64534TIP3 OH2 3664 4.531 5.798 11.509 0.3338 -0.2312 0.7612 +64534TIP3 H1 3665 4.555 5.877 11.558 1.7282 -0.4736 0.5093 +64534TIP3 H2 3666 4.504 5.831 11.424 -1.2430 0.1226 1.3582 +64535TIP3 OH2 3667 1.200 7.946 7.918 -0.2763 -0.5037 -0.3136 +64535TIP3 H1 3668 1.247 7.949 7.835 0.6962 -0.8131 0.2224 +64535TIP3 H2 3669 1.267 7.956 7.985 -0.8511 -1.9040 0.5043 +64536TIP3 OH2 3670 7.828 8.628 13.706 0.2801 -0.5509 0.5237 +64536TIP3 H1 3671 7.793 8.606 13.793 0.0566 -0.9240 0.3443 +64536TIP3 H2 3672 7.837 8.723 13.707 -2.0201 -0.2733 0.1232 +64537TIP3 OH2 3673 1.128 11.140 12.334 -0.1397 0.2522 0.0610 +64537TIP3 H1 3674 1.115 11.164 12.242 1.3152 1.3337 0.1122 +64537TIP3 H2 3675 1.195 11.200 12.365 1.0603 -1.6092 1.2114 +64538TIP3 OH2 3676 8.538 0.040 10.146 0.2228 0.2273 0.3642 +64538TIP3 H1 3677 8.506 0.110 10.090 -0.6250 -0.3255 0.1343 +64538TIP3 H2 3678 8.631 0.031 10.124 0.5027 1.6907 0.8610 +64539TIP3 OH2 3679 10.084 1.769 9.269 0.2994 -0.2829 -0.4852 +64539TIP3 H1 3680 10.120 1.841 9.217 0.8829 1.9149 2.6813 +64539TIP3 H2 3681 9.991 1.788 9.275 0.4013 0.0614 0.0817 +64540TIP3 OH2 3682 9.750 0.127 13.789 -0.3447 0.0703 -0.0563 +64540TIP3 H1 3683 9.678 0.184 13.761 -1.1535 -0.5203 0.7655 +64540TIP3 H2 3684 9.767 0.152 13.880 -0.6196 -0.8818 0.2736 +64541TIP3 OH2 3685 3.355 3.215 11.346 0.6355 -0.1879 0.0020 +64541TIP3 H1 3686 3.323 3.132 11.312 -1.8012 0.6679 0.0176 +64541TIP3 H2 3687 3.368 3.270 11.269 4.3549 -1.1237 -0.2288 +64542TIP3 OH2 3688 7.458 3.594 13.177 -0.0406 -0.5005 0.5064 +64542TIP3 H1 3689 7.478 3.652 13.103 0.3727 0.2924 1.2184 +64542TIP3 H2 3690 7.481 3.507 13.146 0.2328 -0.1646 -0.2646 +64543TIP3 OH2 3691 11.280 0.332 11.459 0.0990 0.0537 -0.5132 +64543TIP3 H1 3692 11.258 0.402 11.521 -1.6793 0.4156 -1.4869 +64543TIP3 H2 3693 11.298 0.256 11.514 0.9664 0.9604 0.5163 +64544TIP3 OH2 3694 1.094 11.446 8.977 -0.1369 -0.4729 -0.0309 +64544TIP3 H1 3695 1.180 11.481 8.997 -0.3600 -1.2882 2.8010 +64544TIP3 H2 3696 1.052 11.514 8.924 0.9476 1.6179 1.6499 +64545TIP3 OH2 3697 0.989 2.537 14.762 -0.1303 0.1478 0.1064 +64545TIP3 H1 3698 0.917 2.529 14.699 0.1178 1.0236 -0.3068 +64545TIP3 H2 3699 0.949 2.577 14.839 -0.9187 -2.8212 1.3967 +64546TIP3 OH2 3700 8.423 7.167 14.384 0.1055 0.3109 0.0069 +64546TIP3 H1 3701 8.433 7.210 14.470 0.8445 -0.6820 0.4373 +64546TIP3 H2 3702 8.423 7.240 14.322 1.0237 0.9823 0.7424 +64547TIP3 OH2 3703 5.369 5.346 9.344 -0.1725 -0.5960 -0.3350 +64547TIP3 H1 3704 5.402 5.275 9.289 -0.8750 -1.5041 0.3764 +64547TIP3 H2 3705 5.336 5.301 9.422 -2.5679 0.2976 -0.7601 +64548TIP3 OH2 3706 5.637 9.875 8.169 0.3375 0.1034 -0.5637 +64548TIP3 H1 3707 5.701 9.881 8.239 -0.1018 -2.6846 0.2048 +64548TIP3 H2 3708 5.688 9.845 8.093 1.1137 4.5256 -2.1073 +64549TIP3 OH2 3709 5.554 4.029 9.707 0.0165 -0.0430 -0.9999 +64549TIP3 H1 3710 5.537 4.055 9.798 1.1676 -2.2997 -0.0564 +64549TIP3 H2 3711 5.473 4.049 9.661 -0.3064 1.9352 0.3051 +64550TIP3 OH2 3712 1.259 4.468 9.228 -0.1742 -0.7021 -0.1819 +64550TIP3 H1 3713 1.272 4.528 9.302 0.3495 -2.3610 1.1512 +64550TIP3 H2 3714 1.284 4.519 9.151 1.5362 0.3859 1.0138 +64551TIP3 OH2 3715 7.228 6.552 9.316 -0.0837 0.2672 0.3624 +64551TIP3 H1 3716 7.149 6.498 9.321 -0.2854 0.6867 3.5050 +64551TIP3 H2 3717 7.294 6.495 9.277 -1.6533 -0.3815 -1.5123 +64552TIP3 OH2 3718 8.042 10.503 11.695 -0.0854 -0.0784 -0.0026 +64552TIP3 H1 3719 8.081 10.439 11.754 2.0295 -0.1129 -1.3307 +64552TIP3 H2 3720 8.054 10.587 11.739 2.4546 0.0310 -0.7280 +64553TIP3 OH2 3721 1.846 4.918 11.271 -0.4160 -0.0331 -0.1227 +64553TIP3 H1 3722 1.847 4.850 11.203 0.9364 -0.9536 0.7540 +64553TIP3 H2 3723 1.912 4.889 11.334 -1.0698 1.2059 1.1847 +64554TIP3 OH2 3724 3.253 9.284 9.966 0.2224 -0.0465 -0.0604 +64554TIP3 H1 3725 3.255 9.209 10.026 0.3181 -0.1294 -0.1658 +64554TIP3 H2 3726 3.343 9.288 9.932 0.1930 0.0614 -0.1219 +64555TIP3 OH2 3727 10.058 7.962 13.799 -0.0757 -0.0907 -0.1802 +64555TIP3 H1 3728 10.059 7.983 13.892 -1.0047 -1.8585 0.2810 +64555TIP3 H2 3729 9.966 7.966 13.774 0.3465 2.7844 -1.6954 +64556TIP3 OH2 3730 3.622 6.325 12.897 0.4729 -0.1099 0.2785 +64556TIP3 H1 3731 3.686 6.367 12.840 1.0441 0.3563 1.2340 +64556TIP3 H2 3732 3.558 6.394 12.917 0.1056 -0.3547 -0.0337 +64557TIP3 OH2 3733 10.536 5.435 14.679 0.0526 0.2913 0.2489 +64557TIP3 H1 3734 10.473 5.500 14.709 -0.5828 0.4727 -1.3766 +64557TIP3 H2 3735 10.487 5.381 14.617 1.0069 -0.7424 0.3642 +64558TIP3 OH2 3736 0.910 1.855 13.538 -0.2919 0.4249 0.0986 +64558TIP3 H1 3737 0.929 1.949 13.535 0.5339 0.3352 1.6204 +64558TIP3 H2 3738 0.914 1.833 13.631 -0.8913 -1.0511 -0.1972 +64559TIP3 OH2 3739 9.627 4.042 14.057 -0.1725 0.1837 0.0333 +64559TIP3 H1 3740 9.619 4.088 13.974 0.2999 -0.3311 -0.3044 +64559TIP3 H2 3741 9.670 3.959 14.035 -0.0757 0.0238 0.7818 +64560TIP3 OH2 3742 6.043 11.261 10.764 -0.1986 -0.2822 0.8144 +64560TIP3 H1 3743 5.953 11.284 10.787 -0.4571 -0.3160 -0.1139 +64560TIP3 H2 3744 6.095 11.336 10.793 -0.6786 0.2645 0.2860 +64561TIP3 OH2 3745 10.743 9.352 11.806 0.2305 -0.7966 0.1554 +64561TIP3 H1 3746 10.653 9.385 11.817 0.5537 0.2721 -0.3054 +64561TIP3 H2 3747 10.798 9.430 11.812 1.1313 -1.4413 0.3757 +64562TIP3 OH2 3748 6.057 5.608 15.148 -0.6237 0.2129 -0.1992 +64562TIP3 H1 3749 5.984 5.656 15.185 -0.5635 0.0235 0.1760 +64562TIP3 H2 3750 6.092 5.665 15.079 -1.0376 0.3602 -0.2901 +64563TIP3 OH2 3751 0.082 9.402 11.021 -0.6355 -0.2574 0.0893 +64563TIP3 H1 3752 0.026 9.473 11.054 -2.9310 -1.6566 -0.5899 +64563TIP3 H2 3753 0.029 9.359 10.954 1.1088 -1.9731 -0.2689 +64564TIP3 OH2 3754 5.486 9.591 12.073 -0.3925 -0.7460 -1.3036 +64564TIP3 H1 3755 5.417 9.580 12.138 -0.1113 -0.1938 -0.9095 +64564TIP3 H2 3756 5.493 9.686 12.060 1.4768 -0.6571 -0.0428 +64565TIP3 OH2 3757 0.682 0.592 10.694 -0.3856 0.0539 0.5694 +64565TIP3 H1 3758 0.748 0.632 10.638 -1.8997 0.5513 -0.9724 +64565TIP3 H2 3759 0.691 0.498 10.678 0.5809 0.0383 1.1420 +64566TIP3 OH2 3760 8.339 9.610 13.596 -0.4916 -0.0831 -0.2792 +64566TIP3 H1 3761 8.324 9.665 13.673 -2.4744 -0.1583 -0.5629 +64566TIP3 H2 3762 8.283 9.648 13.528 1.0034 -0.1788 -1.6507 +64567TIP3 OH2 3763 2.555 2.796 12.707 0.1246 0.3128 0.2885 +64567TIP3 H1 3764 2.493 2.782 12.778 0.4965 -3.9549 0.0536 +64567TIP3 H2 3765 2.501 2.827 12.634 -1.0978 0.1850 1.1059 +64568TIP3 OH2 3766 8.192 10.259 13.640 -0.3666 -0.0413 0.2211 +64568TIP3 H1 3767 8.284 10.257 13.613 -0.1150 1.4638 0.8618 +64568TIP3 H2 3768 8.143 10.247 13.558 0.4072 0.8378 -0.4010 +64569TIP3 OH2 3769 4.801 11.532 13.886 0.2666 -0.1867 0.2604 +64569TIP3 H1 3770 4.771 11.513 13.975 -0.5472 0.1335 0.0630 +64569TIP3 H2 3771 4.819 11.625 13.886 -2.0301 0.3364 -0.5210 +64570TIP3 OH2 3772 6.117 8.125 11.826 0.1280 -0.0354 0.4141 +64570TIP3 H1 3773 6.052 8.195 11.832 1.9142 1.7367 0.4736 +64570TIP3 H2 3774 6.147 8.114 11.916 0.2114 -0.5307 0.3262 +64571TIP3 OH2 3775 2.133 0.298 8.317 -0.1253 0.5480 -0.0822 +64571TIP3 H1 3776 2.137 0.211 8.356 -1.1293 -0.0330 -1.2067 +64571TIP3 H2 3777 2.130 0.358 8.392 1.6135 -0.2854 0.7193 +64572TIP3 OH2 3778 0.295 10.907 14.876 -0.3051 -0.0993 0.0844 +64572TIP3 H1 3779 0.223 10.845 14.859 -0.2673 -0.5996 1.5547 +64572TIP3 H2 3780 0.263 10.962 14.947 0.6915 -0.2054 0.6355 +64573TIP3 OH2 3781 10.296 11.250 12.434 -0.0064 -0.7002 -0.5428 +64573TIP3 H1 3782 10.279 11.248 12.340 0.5683 -0.5757 -0.6536 +64573TIP3 H2 3783 10.381 11.293 12.442 -0.9545 1.1653 0.1556 +64574TIP3 OH2 3784 8.489 7.572 13.719 -0.1099 -0.3129 0.1357 +64574TIP3 H1 3785 8.524 7.604 13.636 1.3893 0.2963 0.9551 +64574TIP3 H2 3786 8.465 7.481 13.702 -0.2366 -0.0707 -1.0586 +64575TIP3 OH2 3787 7.194 9.068 13.040 1.0652 0.6667 0.3672 +64575TIP3 H1 3788 7.191 9.118 13.121 -0.4905 -1.2420 1.5788 +64575TIP3 H2 3789 7.237 8.985 13.065 0.7244 0.1267 -0.7858 +64576TIP3 OH2 3790 0.588 1.087 12.440 -0.1335 0.1021 0.3578 +64576TIP3 H1 3791 0.540 1.164 12.471 0.9642 0.4593 1.2085 +64576TIP3 H2 3792 0.585 1.095 12.344 0.1983 1.3600 0.4321 +64577TIP3 OH2 3793 4.871 10.804 13.361 0.0598 -0.0716 0.2821 +64577TIP3 H1 3794 4.955 10.765 13.383 -0.6015 -2.5709 -1.1883 +64577TIP3 H2 3795 4.806 10.744 13.397 -1.0627 0.7080 -0.3739 +64578TIP3 OH2 3796 4.636 9.085 14.630 -0.2471 -0.2004 0.6538 +64578TIP3 H1 3797 4.659 9.038 14.550 2.2478 -0.0091 1.1553 +64578TIP3 H2 3798 4.576 9.153 14.602 -1.1394 -1.4631 -0.6623 +64579TIP3 OH2 3799 0.969 7.681 9.819 0.0151 0.0953 0.4802 +64579TIP3 H1 3800 0.973 7.764 9.867 0.5207 1.4497 -1.7358 +64579TIP3 H2 3801 0.987 7.706 9.728 -1.6807 -2.1931 -0.5665 +64580TIP3 OH2 3802 7.755 1.225 13.693 0.1737 -0.4739 -0.4529 +64580TIP3 H1 3803 7.715 1.253 13.610 0.3021 1.5748 0.1164 +64580TIP3 H2 3804 7.839 1.189 13.668 -0.3290 -1.0837 -1.3214 +64581TIP3 OH2 3805 1.588 4.845 10.925 0.3302 -0.0124 -0.1914 +64581TIP3 H1 3806 1.678 4.830 10.897 0.2062 0.7339 -1.0289 +64581TIP3 H2 3807 1.576 4.787 11.001 0.8673 -1.6337 -1.2983 +64582TIP3 OH2 3808 0.905 9.728 12.158 -0.3407 -0.1645 -0.1070 +64582TIP3 H1 3809 0.993 9.717 12.193 0.4762 0.2537 -1.8771 +64582TIP3 H2 3810 0.911 9.694 12.069 -1.8763 0.2109 -0.3785 +64583TIP3 OH2 3811 6.012 0.930 10.704 -0.1337 -0.7257 0.3008 +64583TIP3 H1 3812 6.042 0.970 10.623 0.1659 -0.4491 0.5453 +64583TIP3 H2 3813 5.973 1.001 10.754 -0.6040 -0.9579 0.2665 +64584TIP3 OH2 3814 7.870 1.166 12.864 0.4145 0.0310 -0.0814 +64584TIP3 H1 3815 7.927 1.089 12.865 -0.7467 -0.8580 -0.0618 +64584TIP3 H2 3816 7.924 1.235 12.825 1.9343 -0.4139 1.1347 +64585TIP3 OH2 3817 2.684 8.092 12.405 -0.0597 -0.2297 0.5755 +64585TIP3 H1 3818 2.653 8.073 12.317 -3.5313 2.9103 0.8575 +64585TIP3 H2 3819 2.659 8.015 12.456 -0.2558 -1.0528 -0.7266 +64586TIP3 OH2 3820 3.028 10.478 14.288 -0.3636 0.3732 0.1604 +64586TIP3 H1 3821 2.971 10.419 14.239 0.2764 -0.0321 -0.1083 +64586TIP3 H2 3822 3.114 10.435 14.287 0.4227 1.8662 -1.0560 +64587TIP3 OH2 3823 1.881 5.140 12.518 0.1962 -0.4162 -0.5711 +64587TIP3 H1 3824 1.960 5.187 12.544 0.2691 -0.7078 -0.2697 +64587TIP3 H2 3825 1.851 5.186 12.439 0.5596 -0.1908 -0.5792 +64588TIP3 OH2 3826 2.937 6.650 14.482 0.3681 0.4078 -0.3667 +64588TIP3 H1 3827 3.032 6.654 14.493 0.4293 -0.3276 -0.5744 +64588TIP3 H2 3828 2.907 6.738 14.503 0.9434 0.2604 1.2383 +64589TIP3 OH2 3829 6.383 4.171 8.758 -0.1947 0.1952 0.3418 +64589TIP3 H1 3830 6.324 4.205 8.691 0.2308 1.0805 0.3995 +64589TIP3 H2 3831 6.471 4.184 8.721 0.1041 1.6802 1.4764 +64590TIP3 OH2 3832 11.157 10.316 13.671 0.0135 -0.4759 -0.0768 +64590TIP3 H1 3833 11.250 10.337 13.670 0.0464 -0.5643 -1.9303 +64590TIP3 H2 3834 11.152 10.230 13.713 0.5508 0.2599 1.5900 +64591TIP3 OH2 3835 1.415 0.581 11.847 -0.3456 -0.5272 -0.2883 +64591TIP3 H1 3836 1.329 0.603 11.811 0.3942 1.2680 -1.0530 +64591TIP3 H2 3837 1.397 0.558 11.938 -1.3698 2.6121 0.4064 +64592TIP3 OH2 3838 11.580 8.336 14.941 -0.5699 1.0664 -0.0502 +64592TIP3 H1 3839 11.511 8.389 14.902 -1.6947 -0.0584 0.3351 +64592TIP3 H2 3840 11.546 8.247 14.939 1.1667 0.3664 -0.4771 +64593TIP3 OH2 3841 4.307 10.532 14.805 -0.2067 0.4752 -0.3687 +64593TIP3 H1 3842 4.300 10.611 14.859 1.6922 -0.2247 1.0275 +64593TIP3 H2 3843 4.292 10.460 14.867 1.0286 -0.3270 -0.9743 +64594TIP3 OH2 3844 5.940 8.564 14.623 -0.4825 -0.1120 0.8073 +64594TIP3 H1 3845 5.906 8.527 14.541 1.4310 -0.2504 0.0189 +64594TIP3 H2 3846 6.008 8.502 14.651 -0.5777 0.3327 2.1004 +64595TIP3 OH2 3847 4.952 0.635 13.690 0.3047 -0.4055 -0.1153 +64595TIP3 H1 3848 5.015 0.663 13.756 1.4691 -0.6090 -1.0996 +64595TIP3 H2 3849 4.922 0.549 13.720 0.5665 -0.3449 0.3263 +64596TIP3 OH2 3850 11.449 5.856 13.032 -0.9529 -0.1857 0.3778 +64596TIP3 H1 3851 11.393 5.855 13.110 0.4271 -1.3249 1.3990 +64596TIP3 H2 3852 11.479 5.765 13.023 0.0820 0.2356 -0.6146 +64597TIP3 OH2 3853 7.532 4.676 11.011 -0.0568 0.7442 0.4426 +64597TIP3 H1 3854 7.494 4.762 11.026 -2.3086 0.5674 -3.1799 +64597TIP3 H2 3855 7.481 4.617 11.068 -1.0866 1.3260 0.1396 +64598TIP3 OH2 3856 1.412 3.943 8.494 0.3424 -0.0026 -0.7175 +64598TIP3 H1 3857 1.353 3.868 8.508 -0.6257 0.7926 -0.4035 +64598TIP3 H2 3858 1.431 3.941 8.400 -0.2948 -0.1935 -0.8473 +64599TIP3 OH2 3859 7.390 6.235 11.907 -0.0306 -0.0547 -0.3195 +64599TIP3 H1 3860 7.315 6.284 11.942 -0.8204 -1.2254 -0.3505 +64599TIP3 H2 3861 7.416 6.177 11.978 -0.9509 -1.6717 -1.2597 +64600TIP3 OH2 3862 4.221 5.406 11.555 -0.5845 -0.6604 -0.3452 +64600TIP3 H1 3863 4.128 5.383 11.550 -0.6682 -0.4519 0.1332 +64600TIP3 H2 3864 4.235 5.469 11.485 -0.8277 -0.6240 -0.3613 +64601TIP3 OH2 3865 8.372 0.217 11.201 0.6105 0.1039 -0.6795 +64601TIP3 H1 3866 8.388 0.123 11.198 0.9474 0.1827 -1.3903 +64601TIP3 H2 3867 8.448 0.257 11.158 0.0697 0.6520 -1.1491 +64602TIP3 OH2 3868 1.845 7.003 9.793 0.3117 0.4575 -0.0080 +64602TIP3 H1 3869 1.839 6.961 9.879 0.1518 -0.5523 -0.4869 +64602TIP3 H2 3870 1.891 7.085 9.809 -0.2464 0.5721 1.1354 +64603TIP3 OH2 3871 4.357 2.000 13.895 -0.5369 -0.8024 -0.3952 +64603TIP3 H1 3872 4.341 2.020 13.987 -0.7290 -0.0426 -0.5831 +64603TIP3 H2 3873 4.280 1.949 13.868 0.4666 -2.8218 0.3685 +64604TIP3 OH2 3874 9.865 1.034 11.628 0.2927 -0.3844 -0.1992 +64604TIP3 H1 3875 9.891 1.011 11.717 0.4661 -0.2416 -0.2141 +64604TIP3 H2 3876 9.910 1.116 11.610 0.5906 -0.6268 -0.5721 +64605TIP3 OH2 3877 11.433 5.870 8.669 -0.3004 -0.1539 -0.2222 +64605TIP3 H1 3878 11.420 5.787 8.623 -1.9538 -1.4030 2.2747 +64605TIP3 H2 3879 11.346 5.893 8.703 0.7191 0.7655 2.0103 +64606TIP3 OH2 3880 9.138 0.460 13.500 1.0773 -0.3396 -0.1016 +64606TIP3 H1 3881 9.209 0.524 13.490 0.0783 0.5684 -1.9263 +64606TIP3 H2 3882 9.121 0.459 13.594 1.1199 2.1395 0.0224 +64607TIP3 OH2 3883 5.801 9.917 10.387 -0.4952 -0.2155 -0.0947 +64607TIP3 H1 3884 5.776 9.859 10.459 -0.6239 0.8122 0.7040 +64607TIP3 H2 3885 5.720 9.928 10.336 -0.5377 -0.5187 -0.0922 +64608TIP3 OH2 3886 9.974 5.841 14.635 -0.1924 -0.3978 0.1100 +64608TIP3 H1 3887 10.002 5.902 14.703 -1.0781 1.6934 -1.2853 +64608TIP3 H2 3888 10.051 5.831 14.579 -0.6348 1.2125 -0.8444 +64609TIP3 OH2 3889 10.380 6.274 12.662 0.0498 -1.3355 0.3437 +64609TIP3 H1 3890 10.370 6.274 12.567 0.5403 -0.3302 0.2793 +64609TIP3 H2 3891 10.317 6.209 12.693 -4.0782 1.9437 -0.2914 +64610TIP3 OH2 3892 2.393 0.378 13.601 0.0996 -0.6885 0.2779 +64610TIP3 H1 3893 2.413 0.340 13.686 0.1714 0.2473 0.6950 +64610TIP3 H2 3894 2.478 0.405 13.565 0.2926 -2.6873 -0.9139 +64611TIP3 OH2 3895 9.739 4.425 15.290 -0.0791 0.0808 0.3105 +64611TIP3 H1 3896 9.706 4.342 15.255 0.0245 -0.2062 0.8950 +64611TIP3 H2 3897 9.820 4.440 15.242 -0.5377 0.2844 -0.4169 +64612TIP3 OH2 3898 8.245 8.559 10.431 0.5926 0.5383 0.5382 +64612TIP3 H1 3899 8.215 8.526 10.515 -0.9684 -0.0712 -0.2062 +64612TIP3 H2 3900 8.187 8.633 10.412 -1.6161 -1.5477 -1.6008 +64613TIP3 OH2 3901 6.415 6.173 12.358 -0.1911 -0.4651 0.2116 +64613TIP3 H1 3902 6.365 6.252 12.340 -0.7737 -1.0382 -0.7946 +64613TIP3 H2 3903 6.421 6.129 12.273 -0.5280 -1.8604 0.8775 +64614TIP3 OH2 3904 1.361 6.513 11.920 0.2847 0.5957 0.4725 +64614TIP3 H1 3905 1.335 6.428 11.884 -0.5214 1.6426 -1.6015 +64614TIP3 H2 3906 1.456 6.512 11.917 0.2703 0.5523 -1.7043 +64615TIP3 OH2 3907 10.127 6.380 10.852 0.2727 -0.0119 -0.4013 +64615TIP3 H1 3908 10.140 6.414 10.764 -0.8987 -0.9837 -0.9829 +64615TIP3 H2 3909 10.213 6.345 10.877 0.7194 0.6557 -0.9782 +64616TIP3 OH2 3910 2.938 6.852 11.329 -0.1397 -0.2165 -0.0324 +64616TIP3 H1 3911 2.956 6.945 11.317 -0.4047 0.1780 2.1588 +64616TIP3 H2 3912 3.025 6.812 11.342 0.0971 -0.5561 -2.2679 +64617TIP3 OH2 3913 1.553 8.761 10.947 0.1077 -0.1952 0.2371 +64617TIP3 H1 3914 1.616 8.780 11.016 -1.8432 0.3898 1.9719 +64617TIP3 H2 3915 1.526 8.670 10.964 -0.9862 0.2164 0.8097 +64618TIP3 OH2 3916 9.563 5.679 13.006 -0.4932 0.1504 0.0504 +64618TIP3 H1 3917 9.489 5.620 13.017 0.3864 -0.7745 1.3120 +64618TIP3 H2 3918 9.639 5.620 13.001 0.4304 1.1712 1.5324 +64619TIP3 OH2 3919 0.219 0.956 7.472 0.4775 0.4256 -0.4544 +64619TIP3 H1 3920 0.235 0.892 7.542 -1.8403 -0.9760 -1.0800 +64619TIP3 H2 3921 0.281 1.027 7.489 1.0285 -0.5658 2.1064 +64620TIP3 OH2 3922 10.767 2.866 8.306 0.1973 -0.1006 0.1504 +64620TIP3 H1 3923 10.859 2.866 8.331 0.5111 -0.8367 -0.9134 +64620TIP3 H2 3924 10.763 2.920 8.227 -0.0243 -1.1480 -0.5835 +64621TIP3 OH2 3925 0.922 0.616 10.305 0.0513 -0.3347 -0.4480 +64621TIP3 H1 3926 0.833 0.610 10.340 -0.2552 1.7355 -0.7274 +64621TIP3 H2 3927 0.977 0.639 10.380 -0.0800 0.8101 -0.6731 +64622TIP3 OH2 3928 3.393 7.185 8.097 0.4221 0.0360 -0.5419 +64622TIP3 H1 3929 3.308 7.215 8.129 0.6499 0.7405 -0.5691 +64622TIP3 H2 3930 3.377 7.096 8.065 -0.4590 0.4095 -1.1763 +64623TIP3 OH2 3931 6.301 1.668 14.389 -0.0750 -0.2831 0.5202 +64623TIP3 H1 3932 6.277 1.677 14.482 0.8521 1.6692 0.6188 +64623TIP3 H2 3933 6.237 1.721 14.342 1.9103 2.3051 0.5016 +64624TIP3 OH2 3934 5.694 8.478 13.630 -0.6894 0.2336 -0.2785 +64624TIP3 H1 3935 5.779 8.434 13.621 -0.2808 0.6862 1.1675 +64624TIP3 H2 3936 5.643 8.420 13.687 -0.1543 1.5598 1.6308 +64625TIP3 OH2 3937 3.697 0.864 11.236 0.1256 0.2149 0.2460 +64625TIP3 H1 3938 3.713 0.789 11.179 -1.9098 0.0797 -0.2284 +64625TIP3 H2 3939 3.605 0.855 11.261 -0.6245 3.2958 -0.9889 +64626TIP3 OH2 3940 7.403 3.319 11.293 -0.6201 0.3756 0.0261 +64626TIP3 H1 3941 7.367 3.298 11.379 -0.6776 0.6611 0.0724 +64626TIP3 H2 3942 7.355 3.396 11.264 -0.8243 0.0903 -0.4081 +64627TIP3 OH2 3943 8.303 3.100 8.694 0.0152 -0.2302 0.2411 +64627TIP3 H1 3944 8.332 3.182 8.734 0.7056 -0.3793 0.0564 +64627TIP3 H2 3945 8.371 3.037 8.717 0.6868 -0.2098 -1.5501 +64628TIP3 OH2 3946 0.133 6.703 13.512 -0.3907 0.7243 0.2361 +64628TIP3 H1 3947 0.094 6.780 13.555 -0.0457 1.1284 -0.1611 +64628TIP3 H2 3948 0.173 6.738 13.432 -0.1117 0.1496 0.1197 +64629TIP3 OH2 3949 3.366 5.107 10.289 -0.5964 -0.8836 0.5667 +64629TIP3 H1 3950 3.364 5.031 10.231 -0.5558 -1.3631 1.1801 +64629TIP3 H2 3951 3.459 5.128 10.299 -0.6150 -0.6616 0.2836 +64630TIP3 OH2 3952 6.221 3.307 13.288 0.3650 -0.3518 0.3908 +64630TIP3 H1 3953 6.204 3.265 13.372 0.1078 2.1793 1.7006 +64630TIP3 H2 3954 6.143 3.290 13.235 0.3314 -1.5616 0.8079 +64631TIP3 OH2 3955 11.058 8.741 12.656 -0.2878 -0.2723 1.1103 +64631TIP3 H1 3956 11.060 8.647 12.639 -0.3791 0.1133 -1.3632 +64631TIP3 H2 3957 10.992 8.751 12.725 -0.8935 -1.9344 0.8262 +64632TIP3 OH2 3958 9.555 5.214 12.257 0.8627 0.1091 -0.2231 +64632TIP3 H1 3959 9.551 5.138 12.199 2.1207 -0.7943 0.8195 +64632TIP3 H2 3960 9.514 5.184 12.338 -1.0432 1.4181 -0.6368 +64633TIP3 OH2 3961 0.555 1.528 8.583 -0.1024 0.3584 0.2491 +64633TIP3 H1 3962 0.618 1.515 8.654 -0.5850 1.8902 0.9884 +64633TIP3 H2 3963 0.493 1.455 8.592 0.1237 0.2622 1.0821 +64634TIP3 OH2 3964 0.577 4.087 11.746 0.3442 -0.3105 0.8985 +64634TIP3 H1 3965 0.523 4.066 11.822 -0.6424 0.5469 0.4541 +64634TIP3 H2 3966 0.519 4.076 11.671 0.8374 0.4499 0.3962 +64635TIP3 OH2 3967 5.899 4.244 14.295 0.0218 -0.3879 -0.1468 +64635TIP3 H1 3968 5.958 4.220 14.224 0.2213 2.2617 -0.9797 +64635TIP3 H2 3969 5.811 4.237 14.258 0.0391 -0.4053 -0.1834 +64636TIP3 OH2 3970 10.704 7.571 13.546 0.1041 0.0690 -0.2165 +64636TIP3 H1 3971 10.714 7.476 13.546 1.4184 0.1996 -0.2290 +64636TIP3 H2 3972 10.613 7.585 13.574 -0.6445 -1.2282 -1.8524 +64637TIP3 OH2 3973 11.421 11.237 13.192 0.7320 -0.1008 0.0629 +64637TIP3 H1 3974 11.407 11.243 13.098 -0.5995 -0.8738 0.1807 +64637TIP3 H2 3975 11.448 11.325 13.218 1.1559 0.1138 -1.0375 +64638TIP3 OH2 3976 7.433 8.517 8.981 -0.3154 0.3388 -0.3391 +64638TIP3 H1 3977 7.410 8.424 8.990 -0.1900 0.3666 0.3438 +64638TIP3 H2 3978 7.366 8.552 8.922 -0.4928 -0.1375 -0.4316 +64639TIP3 OH2 3979 8.607 9.662 10.364 0.6100 0.2586 0.1541 +64639TIP3 H1 3980 8.610 9.757 10.350 0.9799 0.2372 0.0787 +64639TIP3 H2 3981 8.688 9.629 10.324 -0.0459 -0.2257 -0.8321 +64640TIP3 OH2 3982 7.088 2.608 12.546 -0.0572 -0.1078 0.2464 +64640TIP3 H1 3983 7.088 2.591 12.640 1.2742 -2.4090 -0.1040 +64640TIP3 H2 3984 7.002 2.578 12.515 -0.4789 0.6149 0.6874 +64641TIP3 OH2 3985 10.995 9.053 14.682 0.0995 0.1334 -0.2113 +64641TIP3 H1 3986 11.071 9.069 14.626 1.2767 1.0774 1.5383 +64641TIP3 H2 3987 11.030 9.057 14.771 -2.0855 1.1554 0.6914 +64642TIP3 OH2 3988 9.756 10.744 9.491 0.4122 0.1153 0.2460 +64642TIP3 H1 3989 9.724 10.724 9.579 0.2304 -1.5197 -0.1597 +64642TIP3 H2 3990 9.845 10.776 9.505 0.5119 -0.4577 1.0203 +64643TIP3 OH2 3991 8.659 9.981 7.454 -0.3154 0.2385 0.3242 +64643TIP3 H1 3992 8.639 9.974 7.361 1.9381 0.5981 -0.2509 +64643TIP3 H2 3993 8.704 9.900 7.476 -1.3498 -0.1044 1.2831 +64644TIP3 OH2 3994 11.297 3.767 14.703 0.0951 -0.5065 0.1754 +64644TIP3 H1 3995 11.382 3.795 14.737 -1.0532 1.8705 1.3056 +64644TIP3 H2 3996 11.270 3.696 14.760 0.5253 -0.0497 0.9679 +64645TIP3 OH2 3997 10.344 11.272 15.404 0.1963 -0.0623 0.5584 +64645TIP3 H1 3998 10.306 11.225 15.329 1.0809 -1.0987 0.7352 +64645TIP3 H2 3999 10.431 11.234 15.413 -0.0253 -0.1993 2.3311 +64646TIP3 OH2 4000 6.544 8.450 13.946 -0.0519 -0.1781 -0.0228 +64646TIP3 H1 4001 6.536 8.439 13.852 1.5545 -0.1283 -0.1863 +64646TIP3 H2 4002 6.580 8.366 13.977 2.4428 0.8444 0.0794 +64647TIP3 OH2 4003 2.448 6.993 10.060 0.5005 0.7160 -0.3547 +64647TIP3 H1 4004 2.393 7.024 9.988 -1.1014 0.8967 0.8927 +64647TIP3 H2 4005 2.414 6.905 10.079 0.1516 1.0950 0.8712 +64648TIP3 OH2 4006 0.933 5.494 13.546 -0.2923 -0.2418 0.4322 +64648TIP3 H1 4007 1.008 5.552 13.539 0.0534 -0.6623 0.6033 +64648TIP3 H2 4008 0.863 5.549 13.581 0.2822 -0.1336 1.4549 +64649TIP3 OH2 4009 8.618 4.089 14.589 -0.4824 0.4502 -0.2233 +64649TIP3 H1 4010 8.557 4.092 14.515 -1.6176 0.2283 0.6702 +64649TIP3 H2 4011 8.691 4.037 14.558 -1.7970 -1.2638 -0.6099 +64650TIP3 OH2 4012 1.921 7.586 9.224 0.1884 -0.1733 -0.1788 +64650TIP3 H1 4013 1.972 7.629 9.293 -0.1122 2.3635 -1.4103 +64650TIP3 H2 4014 1.986 7.554 9.162 0.3968 -1.0548 0.4720 +64651TIP3 OH2 4015 9.075 6.570 13.039 -0.2889 -0.4155 -0.7122 +64651TIP3 H1 4016 9.110 6.641 12.986 1.0360 -0.3010 0.2841 +64651TIP3 H2 4017 8.980 6.581 13.034 -0.1018 1.5072 -0.4544 +64652TIP3 OH2 4018 5.899 7.787 7.588 0.0447 0.2480 0.0745 +64652TIP3 H1 4019 5.986 7.783 7.549 0.2393 -0.2663 0.5472 +64652TIP3 H2 4020 5.849 7.845 7.530 1.4388 2.8099 1.2504 +64653TIP3 OH2 4021 7.177 8.591 15.571 0.2548 -0.4279 -0.1224 +64653TIP3 H1 4022 7.257 8.599 15.623 0.1674 0.7134 -0.1494 +64653TIP3 H2 4023 7.209 8.574 15.482 0.4300 -1.1227 0.0629 +64654TIP3 OH2 4024 9.372 7.727 14.500 -0.2420 0.4407 0.2117 +64654TIP3 H1 4025 9.422 7.646 14.500 -0.0478 0.4114 -3.0726 +64654TIP3 H2 4026 9.426 7.790 14.548 0.7996 -0.7292 0.6062 +64655TIP3 OH2 4027 4.782 2.794 7.960 0.4272 0.7489 0.1989 +64655TIP3 H1 4028 4.701 2.814 8.006 -0.4631 -0.8364 -0.5802 +64655TIP3 H2 4029 4.780 2.849 7.882 -0.5165 -0.1257 -0.4177 +64656TIP3 OH2 4030 10.029 4.081 14.147 -0.3601 1.0948 0.7686 +64656TIP3 H1 4031 10.019 4.115 14.235 -2.8153 -1.2485 1.5372 +64656TIP3 H2 4032 10.115 4.039 14.146 0.1001 1.9954 1.6977 +64657TIP3 OH2 4033 5.828 6.052 9.185 0.8885 0.3516 -0.0908 +64657TIP3 H1 4034 5.786 6.107 9.119 -1.4511 -1.6648 -0.4335 +64657TIP3 H2 4035 5.870 5.982 9.135 1.5693 0.3575 0.4546 +64658TIP3 OH2 4036 10.718 7.455 13.246 0.0337 0.5116 0.4393 +64658TIP3 H1 4037 10.698 7.374 13.200 2.2125 -0.2771 0.7454 +64658TIP3 H2 4038 10.647 7.465 13.310 -0.6940 -0.7138 -0.1443 +64659TIP3 OH2 4039 2.095 10.551 14.194 0.2807 -0.0082 0.9368 +64659TIP3 H1 4040 2.011 10.588 14.219 0.2013 -0.4141 1.2946 +64659TIP3 H2 4041 2.159 10.618 14.216 0.0263 0.4176 0.3919 +64660TIP3 OH2 4042 5.806 6.985 13.037 -0.4439 0.1398 -0.1993 +64660TIP3 H1 4043 5.878 6.930 13.006 -1.1532 0.4273 -2.4842 +64660TIP3 H2 4044 5.759 6.928 13.099 1.0358 -0.4494 0.4360 +64661TIP3 OH2 4045 5.967 10.583 13.215 -0.4888 0.3041 -0.0483 +64661TIP3 H1 4046 6.023 10.552 13.286 0.4632 0.4171 -0.7332 +64661TIP3 H2 4047 5.968 10.678 13.224 -2.0326 0.2516 1.0158 +64662TIP3 OH2 4048 8.283 7.550 10.295 0.4030 -0.2582 -0.2293 +64662TIP3 H1 4049 8.231 7.630 10.295 0.1510 -0.4171 -0.0449 +64662TIP3 H2 4050 8.288 7.525 10.388 -1.3785 -1.6213 -0.4269 +64663TIP3 OH2 4051 3.272 6.422 12.584 -0.0624 0.3235 0.0642 +64663TIP3 H1 4052 3.287 6.496 12.642 1.0029 1.6925 -1.8610 +64663TIP3 H2 4053 3.241 6.352 12.642 -0.8707 2.1616 1.9734 +64664TIP3 OH2 4054 10.346 8.741 9.186 -0.3266 0.3946 -0.2332 +64664TIP3 H1 4055 10.301 8.801 9.246 1.8611 0.1433 1.8076 +64664TIP3 H2 4056 10.434 8.777 9.178 0.0838 -0.8190 -1.5909 +64665TIP3 OH2 4057 3.518 1.786 11.622 -0.0068 0.9372 -0.0832 +64665TIP3 H1 4058 3.454 1.716 11.638 -2.1778 2.6406 -0.8086 +64665TIP3 H2 4059 3.475 1.866 11.652 0.6728 2.5360 -2.9564 +64666TIP3 OH2 4060 11.116 6.069 13.540 -0.0749 -0.4000 0.1527 +64666TIP3 H1 4061 11.032 6.114 13.529 -0.2862 -0.5245 1.0988 +64666TIP3 H2 4062 11.092 5.983 13.575 0.5034 0.0293 1.6891 +64667TIP3 OH2 4063 3.758 7.261 12.093 -0.1738 0.2022 0.4178 +64667TIP3 H1 4064 3.751 7.196 12.163 -0.1886 1.4825 1.6521 +64667TIP3 H2 4065 3.820 7.223 12.031 -0.5429 -1.1806 0.8612 +64668TIP3 OH2 4066 8.213 5.104 13.307 0.0732 0.2354 0.2348 +64668TIP3 H1 4067 8.167 5.084 13.389 1.7007 -0.4906 0.9969 +64668TIP3 H2 4068 8.153 5.074 13.238 -0.1832 -1.6160 1.2220 +64669TIP3 OH2 4069 2.214 5.566 9.047 0.1336 0.3093 -0.5669 +64669TIP3 H1 4070 2.124 5.581 9.076 0.0164 0.7598 -1.1364 +64669TIP3 H2 4071 2.228 5.631 8.978 1.1582 0.7587 0.0420 +64670TIP3 OH2 4072 5.375 5.022 14.847 0.1381 -0.2723 -0.2064 +64670TIP3 H1 4073 5.415 5.026 14.760 0.8906 0.6647 0.1649 +64670TIP3 H2 4074 5.436 4.968 14.899 0.1888 -0.0297 -0.0126 +64671TIP3 OH2 4075 9.755 9.064 13.687 -0.2674 0.2187 0.1974 +64671TIP3 H1 4076 9.710 9.140 13.724 -1.5339 0.6524 -2.0835 +64671TIP3 H2 4077 9.845 9.073 13.717 -0.8200 1.5028 1.6199 +64672TIP3 OH2 4078 5.640 5.219 13.551 -0.3879 0.1867 -0.2758 +64672TIP3 H1 4079 5.694 5.298 13.561 -0.7192 0.8080 -2.6571 +64672TIP3 H2 4080 5.690 5.150 13.593 0.5722 1.4129 0.6721 +64673TIP3 OH2 4081 8.484 1.517 10.652 -0.4858 0.0544 -0.4466 +64673TIP3 H1 4082 8.481 1.524 10.557 -0.8803 0.3122 -0.4160 +64673TIP3 H2 4083 8.558 1.572 10.678 0.5977 -1.2264 -0.7128 +64674TIP3 OH2 4084 3.429 0.262 14.672 -0.1718 0.0724 -0.5863 +64674TIP3 H1 4085 3.487 0.334 14.647 -0.3459 0.2036 -0.6154 +64674TIP3 H2 4086 3.408 0.279 14.764 -0.5718 0.3104 -0.7165 +64675TIP3 OH2 4087 5.569 6.960 11.463 -0.1650 -0.0118 -0.0131 +64675TIP3 H1 4088 5.655 7.000 11.450 0.3911 -0.3854 2.1339 +64675TIP3 H2 4089 5.516 6.992 11.389 1.4167 1.2945 -0.6446 +64676TIP3 OH2 4090 3.848 0.549 9.993 0.2968 0.2251 0.0816 +64676TIP3 H1 4091 3.864 0.633 10.037 0.0173 0.1995 0.2334 +64676TIP3 H2 4092 3.770 0.565 9.940 1.3816 0.6688 -1.4767 +64677TIP3 OH2 4093 10.115 6.766 12.706 0.1655 0.0054 0.1582 +64677TIP3 H1 4094 10.045 6.831 12.698 -0.6487 -0.9814 -1.0255 +64677TIP3 H2 4095 10.187 6.801 12.653 -0.4971 -0.3103 -0.9968 +64678TIP3 OH2 4096 7.837 11.467 13.744 -0.0105 -0.5294 -0.0441 +64678TIP3 H1 4097 7.846 11.372 13.745 0.7257 -0.4957 -1.0424 +64678TIP3 H2 4098 7.859 11.492 13.654 -0.7106 0.5416 0.0563 +64679TIP3 OH2 4099 2.210 7.926 13.874 0.5748 -0.2504 -0.5577 +64679TIP3 H1 4100 2.141 7.966 13.927 -0.3725 -0.6628 -1.4492 +64679TIP3 H2 4101 2.164 7.885 13.801 1.6254 -1.8725 -0.3641 +64680TIP3 OH2 4102 2.630 8.710 13.953 -0.6618 0.1024 0.0049 +64680TIP3 H1 4103 2.537 8.728 13.942 -0.6357 0.7820 0.7902 +64680TIP3 H2 4104 2.634 8.647 14.025 -0.5208 -0.0363 -0.1231 +64681TIP3 OH2 4105 6.671 9.263 9.755 0.4213 0.1100 0.2367 +64681TIP3 H1 4106 6.608 9.194 9.730 -0.6674 0.8965 0.7180 +64681TIP3 H2 4107 6.616 9.339 9.775 1.5114 0.6803 1.1677 +64682TIP3 OH2 4108 4.097 9.630 14.365 0.2512 0.0647 -0.1696 +64682TIP3 H1 4109 4.103 9.682 14.285 -0.1408 -0.9164 -0.8668 +64682TIP3 H2 4110 4.067 9.544 14.335 1.0087 -0.6093 0.9198 +64683TIP3 OH2 4111 3.028 1.920 10.391 0.2313 0.0915 -0.2963 +64683TIP3 H1 4112 3.095 1.973 10.349 1.5235 -1.8654 -0.8398 +64683TIP3 H2 4113 3.022 1.841 10.337 -1.1845 -0.6001 0.7956 +64684TIP3 OH2 4114 5.700 5.397 10.478 0.1511 -0.0114 -0.3804 +64684TIP3 H1 4115 5.642 5.473 10.480 0.6187 0.3366 0.4495 +64684TIP3 H2 4116 5.668 5.340 10.548 1.1959 0.4818 0.5198 +64685TIP3 OH2 4117 1.468 2.780 12.096 -0.6226 0.0100 -0.3404 +64685TIP3 H1 4118 1.549 2.735 12.120 -0.0951 0.6154 -0.9607 +64685TIP3 H2 4119 1.401 2.739 12.152 -0.0929 -1.2416 -0.5849 +64686TIP3 OH2 4120 9.583 2.668 10.799 0.3581 -0.2053 -0.4318 +64686TIP3 H1 4121 9.641 2.594 10.779 0.1125 -0.2483 -0.9818 +64686TIP3 H2 4122 9.516 2.630 10.857 0.0901 -0.4728 -0.9144 +64687TIP3 OH2 4123 6.662 7.318 9.944 0.3825 -0.1392 0.0736 +64687TIP3 H1 4124 6.707 7.234 9.933 -0.8258 -0.5411 -2.7661 +64687TIP3 H2 4125 6.660 7.355 9.855 -0.3758 2.2405 1.0106 +64688TIP3 OH2 4126 9.477 6.748 14.523 -0.7935 0.0370 -0.3172 +64688TIP3 H1 4127 9.490 6.690 14.598 -0.1547 -0.3803 -0.7462 +64688TIP3 H2 4128 9.445 6.830 14.562 -0.4373 -0.1615 0.4133 +64689TIP3 OH2 4129 11.054 4.686 7.769 -0.3813 0.6303 -0.0829 +64689TIP3 H1 4130 11.013 4.750 7.710 -1.2520 0.0396 -0.1423 +64689TIP3 H2 4131 10.981 4.631 7.798 -0.1390 1.4722 2.3024 +64690TIP3 OH2 4132 8.731 11.322 13.567 -0.1311 -0.1919 -0.0447 +64690TIP3 H1 4133 8.758 11.334 13.658 -0.7022 0.2842 0.0670 +64690TIP3 H2 4134 8.805 11.354 13.515 0.6690 -1.5096 0.2346 +64691TIP3 OH2 4135 10.521 1.380 10.095 -0.3023 -0.3061 -0.1243 +64691TIP3 H1 4136 10.531 1.454 10.036 0.9106 -0.5933 -0.2899 +64691TIP3 H2 4137 10.537 1.417 10.182 -1.5432 -0.0014 -0.0041 +64692TIP3 OH2 4138 1.744 5.233 10.707 -0.6316 -0.9532 0.0483 +64692TIP3 H1 4139 1.822 5.264 10.753 -1.4146 -0.9728 1.4419 +64692TIP3 H2 4140 1.768 5.146 10.675 -0.1516 -1.0479 0.6556 +64693TIP3 OH2 4141 7.954 4.059 7.996 0.0405 -0.1048 -0.2538 +64693TIP3 H1 4142 7.945 4.046 7.902 1.3469 0.6888 -0.5112 +64693TIP3 H2 4143 8.042 4.027 8.017 0.4968 1.4455 0.3426 +64694TIP3 OH2 4144 4.899 8.037 10.152 -0.5629 0.4267 0.4173 +64694TIP3 H1 4145 4.927 8.060 10.063 0.2146 -1.9387 -0.0096 +64694TIP3 H2 4146 4.940 8.104 10.207 -1.0548 1.9366 -0.9669 +64695TIP3 OH2 4147 0.098 11.537 9.032 -0.5777 0.2307 -0.1890 +64695TIP3 H1 4148 0.087 11.610 9.093 1.2468 -2.2132 3.4621 +64695TIP3 H2 4149 0.012 11.497 9.027 -0.3095 -1.3426 3.6825 +64696TIP3 OH2 4150 1.020 6.211 13.465 -0.2428 -0.5528 -0.5559 +64696TIP3 H1 4151 1.108 6.248 13.457 -0.9108 2.1675 2.5501 +64696TIP3 H2 4152 1.028 6.147 13.536 -0.5352 -1.2273 -1.1269 +64697TIP3 OH2 4153 9.737 11.043 15.409 0.0478 0.4594 0.1336 +64697TIP3 H1 4154 9.826 11.033 15.376 -0.9290 -1.9259 -2.2078 +64697TIP3 H2 4155 9.735 10.988 15.488 0.3950 -0.4659 -0.4752 +64698TIP3 OH2 4156 3.903 4.729 11.071 0.1782 -0.1591 -0.1079 +64698TIP3 H1 4157 3.904 4.825 11.071 -0.7711 -0.1362 -0.2636 +64698TIP3 H2 4158 3.823 4.706 11.118 -0.8874 -0.8319 -2.1120 +64699TIP3 OH2 4159 8.319 11.421 6.874 0.0622 -0.3059 -0.1951 +64699TIP3 H1 4160 8.252 11.408 6.942 1.0992 -1.6012 0.6348 +64699TIP3 H2 4161 8.282 11.382 6.795 -0.0646 -1.3098 0.3401 +64700TIP3 OH2 4162 0.988 10.019 11.270 -0.7334 1.0388 0.2024 +64700TIP3 H1 4163 1.039 9.977 11.201 -1.8239 -0.5665 0.3220 +64700TIP3 H2 4164 1.031 9.992 11.352 -1.3180 0.2906 0.2713 +64701TIP3 OH2 4165 5.481 7.422 13.173 0.4053 -0.1146 -0.4212 +64701TIP3 H1 4166 5.570 7.428 13.208 0.0028 -0.0459 0.6346 +64701TIP3 H2 4167 5.456 7.331 13.189 -0.0373 0.0994 0.1055 +64702TIP3 OH2 4168 11.122 3.710 12.944 0.0355 0.6105 0.3260 +64702TIP3 H1 4169 11.058 3.781 12.951 0.5494 0.9074 2.7139 +64702TIP3 H2 4170 11.207 3.754 12.939 0.3309 0.2148 1.4681 +64703TIP3 OH2 4171 11.328 0.723 13.474 0.0132 0.5079 0.3078 +64703TIP3 H1 4172 11.250 0.740 13.421 0.1602 0.7526 0.1688 +64703TIP3 H2 4173 11.364 0.642 13.439 -2.0791 -1.5764 2.5773 +64704TIP3 OH2 4174 11.389 3.684 10.343 -0.0937 -0.2660 0.3476 +64704TIP3 H1 4175 11.435 3.677 10.260 1.2221 -3.7081 1.2171 +64704TIP3 H2 4176 11.304 3.643 10.327 -0.1625 -0.1895 0.5148 +64705TIP3 OH2 4177 2.166 1.817 9.759 0.0986 0.4087 -0.0333 +64705TIP3 H1 4178 2.073 1.837 9.768 0.5397 2.1838 0.9039 +64705TIP3 H2 4179 2.179 1.737 9.811 -0.8366 0.2876 0.0206 +64706TIP3 OH2 4180 8.165 10.846 12.975 0.8167 -0.4833 -0.2441 +64706TIP3 H1 4181 8.259 10.864 12.980 0.9817 -1.6418 1.9015 +64706TIP3 H2 4182 8.159 10.752 12.960 -0.0021 -0.4862 0.0549 +64707TIP3 OH2 4183 1.723 7.267 11.731 0.1127 0.1991 -0.7678 +64707TIP3 H1 4184 1.730 7.212 11.809 -1.5539 -0.1534 -0.8309 +64707TIP3 H2 4185 1.804 7.251 11.683 0.0071 -1.6160 -0.4044 +64708TIP3 OH2 4186 2.144 7.744 15.065 0.3092 -0.4071 0.6297 +64708TIP3 H1 4187 2.222 7.757 15.011 1.0372 -0.0679 1.7318 +64708TIP3 H2 4188 2.153 7.654 15.098 -0.9848 -1.2192 -1.1141 +64709TIP3 OH2 4189 6.684 7.538 14.084 0.3154 -0.3163 -0.2229 +64709TIP3 H1 4190 6.692 7.602 14.154 0.1416 -0.6005 0.0578 +64709TIP3 H2 4191 6.736 7.575 14.012 0.2699 0.1066 -0.0427 +64710TIP3 OH2 4192 11.198 0.126 10.357 -0.4888 0.3912 -0.7002 +64710TIP3 H1 4193 11.293 0.129 10.346 -0.5497 -0.6116 -1.6022 +64710TIP3 H2 4194 11.179 0.037 10.386 -1.1270 0.6685 -0.2426 +64711TIP3 OH2 4195 7.205 1.412 11.197 -0.3256 0.0525 -0.4071 +64711TIP3 H1 4196 7.235 1.496 11.232 -3.3662 1.4402 -0.8180 +64711TIP3 H2 4197 7.172 1.433 11.109 -0.7377 -1.6891 -0.7012 +64712TIP3 OH2 4198 6.387 9.033 14.250 -0.0110 -0.1156 0.2281 +64712TIP3 H1 4199 6.369 9.017 14.342 -0.7206 1.4392 0.3897 +64712TIP3 H2 4200 6.358 9.123 14.235 3.6093 1.1041 -0.5667 +64713TIP3 OH2 4201 9.481 4.026 13.770 0.1246 0.3191 -0.0650 +64713TIP3 H1 4202 9.444 4.111 13.794 -1.9812 -0.1344 -1.4363 +64713TIP3 H2 4203 9.409 3.965 13.780 0.9099 -0.8989 -1.4790 +64714TIP3 OH2 4204 6.759 11.169 10.352 -0.0538 -0.3488 -0.3792 +64714TIP3 H1 4205 6.813 11.245 10.329 -1.6537 1.1468 0.5312 +64714TIP3 H2 4206 6.739 11.128 10.268 -0.3346 1.1170 -1.0693 +64715TIP3 OH2 4207 0.866 7.475 11.808 -0.4934 -0.3749 -0.7177 +64715TIP3 H1 4208 0.868 7.379 11.809 -0.1853 -0.3830 0.9239 +64715TIP3 H2 4209 0.945 7.501 11.856 -0.1049 0.7313 -1.9056 +64716TIP3 OH2 4210 11.423 5.245 14.457 -0.7867 0.3793 0.0292 +64716TIP3 H1 4211 11.361 5.189 14.409 -0.8169 -1.3347 1.9316 +64716TIP3 H2 4212 11.393 5.242 14.547 0.7995 1.3499 0.6333 +64717TIP3 OH2 4213 2.959 4.434 9.567 0.2779 0.3547 0.1692 +64717TIP3 H1 4214 2.900 4.464 9.636 -0.2140 -0.0548 -0.0686 +64717TIP3 H2 4215 2.922 4.472 9.486 1.7488 2.1869 0.2859 +64718TIP3 OH2 4216 2.107 0.922 13.417 0.5803 -0.1438 0.5795 +64718TIP3 H1 4217 2.022 0.903 13.458 -0.2160 -0.4085 -1.0829 +64718TIP3 H2 4218 2.095 0.896 13.325 2.0992 0.8920 0.0513 +64719TIP3 OH2 4219 2.704 2.308 13.347 0.0037 0.5659 0.2341 +64719TIP3 H1 4220 2.639 2.378 13.346 1.5154 2.0477 -0.0049 +64719TIP3 H2 4221 2.735 2.306 13.438 -1.5718 -1.3772 0.8001 +64720TIP3 OH2 4222 8.253 7.727 13.731 0.2363 0.0072 0.2180 +64720TIP3 H1 4223 8.214 7.645 13.762 -0.8023 -0.1057 -1.2812 +64720TIP3 H2 4224 8.344 7.706 13.713 0.7802 -0.0288 2.6787 +64721TIP3 OH2 4225 10.462 1.178 9.846 0.2384 0.4807 0.4717 +64721TIP3 H1 4226 10.455 1.194 9.940 0.7268 1.0614 0.4144 +64721TIP3 H2 4227 10.539 1.229 9.818 -0.2723 0.8352 -0.3515 +64722TIP3 OH2 4228 10.338 2.845 9.306 0.8084 0.0767 -0.0043 +64722TIP3 H1 4229 10.394 2.878 9.376 1.4048 0.4223 -0.6279 +64722TIP3 H2 4230 10.397 2.835 9.231 0.0339 0.5172 -0.6971 +64723TIP3 OH2 4231 6.368 6.048 14.267 0.4623 -0.9173 0.0076 +64723TIP3 H1 4232 6.461 6.065 14.252 0.1042 -0.6899 -2.1708 +64723TIP3 H2 4233 6.336 6.010 14.185 -1.6984 0.3947 0.1601 +64724TIP3 OH2 4234 5.529 10.348 14.714 -0.3844 -0.2367 0.4023 +64724TIP3 H1 4235 5.624 10.337 14.710 -0.0211 2.6098 -1.2470 +64724TIP3 H2 4236 5.517 10.422 14.774 -1.5485 -0.2532 0.1942 +64725TIP3 OH2 4237 9.596 3.540 9.979 -0.3346 0.1161 0.3299 +64725TIP3 H1 4238 9.585 3.613 10.040 0.0146 -0.1011 0.6571 +64725TIP3 H2 4239 9.691 3.531 9.969 -0.3596 -0.6189 0.6844 +64726TIP3 OH2 4240 4.619 0.732 8.304 -0.1472 -0.4184 0.1040 +64726TIP3 H1 4241 4.581 0.749 8.390 -0.4385 2.8311 -0.5447 +64726TIP3 H2 4242 4.705 0.695 8.322 0.2541 1.2346 1.8388 +64727TIP3 OH2 4243 9.338 0.236 13.472 0.3153 0.1902 -0.1158 +64727TIP3 H1 4244 9.280 0.312 13.472 0.0310 -0.0219 -0.6328 +64727TIP3 H2 4245 9.310 0.185 13.548 0.2022 0.3725 -0.0342 +64728TIP3 OH2 4246 2.907 10.118 11.496 0.2544 0.4758 -0.3046 +64728TIP3 H1 4247 2.991 10.156 11.522 0.8991 -1.9989 1.5694 +64728TIP3 H2 4248 2.917 10.100 11.402 1.8846 0.1384 -0.1016 +64729TIP3 OH2 4249 7.085 9.512 12.338 -0.0655 0.3435 -0.3849 +64729TIP3 H1 4250 7.017 9.535 12.274 -0.7436 0.1752 0.2544 +64729TIP3 H2 4251 7.117 9.596 12.370 0.3621 0.4312 -1.0242 +64730TIP3 OH2 4252 2.736 7.947 8.927 0.3311 0.5925 -0.3940 +64730TIP3 H1 4253 2.761 7.893 8.852 -0.5581 1.0360 -1.0211 +64730TIP3 H2 4254 2.648 7.917 8.949 0.3683 0.8552 0.1224 +64731TIP3 OH2 4255 5.704 4.914 13.681 -0.5286 -0.1332 -0.2965 +64731TIP3 H1 4256 5.664 4.854 13.619 -0.9369 -1.4039 1.1553 +64731TIP3 H2 4257 5.793 4.881 13.693 0.7710 2.0626 -2.6942 +64732TIP3 OH2 4258 9.703 0.089 12.008 0.2815 0.1236 -0.2218 +64732TIP3 H1 4259 9.749 0.043 11.938 -0.0104 -1.6638 0.7210 +64732TIP3 H2 4260 9.620 0.117 11.968 0.4023 -0.2853 -0.7669 +64733TIP3 OH2 4261 6.880 3.326 12.719 0.1785 -0.2908 0.1355 +64733TIP3 H1 4262 6.789 3.297 12.724 0.7095 -2.5516 -1.7282 +64733TIP3 H2 4263 6.912 3.292 12.635 3.0578 -0.4768 1.1981 +64734TIP3 OH2 4264 8.035 1.113 13.622 -0.1589 0.0200 -0.2020 +64734TIP3 H1 4265 8.052 1.019 13.614 0.7634 0.2975 -2.0136 +64734TIP3 H2 4266 8.121 1.154 13.611 -0.4169 1.0683 1.3766 +64735TIP3 OH2 4267 8.730 9.779 12.622 0.0741 0.1057 -0.0324 +64735TIP3 H1 4268 8.821 9.785 12.595 0.2614 0.5358 0.6868 +64735TIP3 H2 4269 8.729 9.709 12.687 0.2508 1.4417 1.4363 +64736TIP3 OH2 4270 2.894 7.659 8.505 -0.4710 -0.6827 0.3470 +64736TIP3 H1 4271 2.904 7.743 8.460 -0.1064 -1.6925 -1.5352 +64736TIP3 H2 4272 2.800 7.648 8.514 -0.5426 -0.4565 -0.1236 +64737TIP3 OH2 4273 9.739 11.270 14.743 -0.3074 0.4322 0.0644 +64737TIP3 H1 4274 9.772 11.200 14.800 -0.4393 1.0033 0.8494 +64737TIP3 H2 4275 9.712 11.339 14.803 -0.3510 1.0881 -0.7048 +64738TIP3 OH2 4276 0.071 4.481 9.606 0.1210 -0.0777 -0.4425 +64738TIP3 H1 4277 0.119 4.550 9.559 0.5235 0.0546 0.1393 +64738TIP3 H2 4278 0.063 4.515 9.695 -1.1306 -0.0777 -0.5480 +64739TIP3 OH2 4279 9.227 11.294 14.231 0.0270 0.6604 0.4629 +64739TIP3 H1 4280 9.237 11.259 14.142 -0.3695 -1.7340 1.2778 +64739TIP3 H2 4281 9.164 11.365 14.222 -0.7022 -0.1231 -1.0777 +64740TIP3 OH2 4282 3.474 6.220 10.858 0.0246 -0.3874 -0.2831 +64740TIP3 H1 4283 3.526 6.281 10.806 0.0471 0.0964 0.2936 +64740TIP3 H2 4284 3.409 6.185 10.797 1.0267 -1.0149 -1.0136 +64741TIP3 OH2 4285 8.777 9.768 10.038 -0.2225 -0.6746 -0.3920 +64741TIP3 H1 4286 8.814 9.682 10.053 -0.1276 -0.6128 -0.2670 +64741TIP3 H2 4287 8.728 9.760 9.956 -2.0388 -1.4570 0.6957 +64742TIP3 OH2 4288 3.309 9.936 10.521 0.2388 0.2663 -0.0756 +64742TIP3 H1 4289 3.256 9.889 10.456 -1.4667 1.0780 0.6484 +64742TIP3 H2 4290 3.342 10.013 10.475 -0.6096 0.6148 -0.1245 +64743TIP3 OH2 4291 9.287 6.135 8.815 0.1380 -0.0641 0.7914 +64743TIP3 H1 4292 9.289 6.227 8.787 0.0457 0.6449 2.9436 +64743TIP3 H2 4293 9.359 6.094 8.767 -0.5746 0.8063 -1.1356 +64744TIP3 OH2 4294 5.439 7.254 11.327 0.1349 0.0006 -0.2132 +64744TIP3 H1 4295 5.354 7.270 11.369 0.0076 -0.3898 -0.3180 +64744TIP3 H2 4296 5.483 7.339 11.330 0.5007 -0.1935 1.5596 +64745TIP3 OH2 4297 9.727 6.663 10.167 0.0073 0.3944 -0.5222 +64745TIP3 H1 4298 9.782 6.611 10.226 -1.4366 -0.9462 -0.2983 +64745TIP3 H2 4299 9.718 6.748 10.211 1.6596 0.5700 -0.4518 +64746TIP3 OH2 4300 2.392 9.397 14.775 -0.0565 -0.5255 0.0438 +64746TIP3 H1 4301 2.309 9.445 14.784 0.3691 -0.0877 1.8819 +64746TIP3 H2 4302 2.456 9.451 14.820 1.0071 -1.4718 -0.2915 +64747TIP3 OH2 4303 6.688 6.964 12.342 0.0859 0.2745 0.1744 +64747TIP3 H1 4304 6.697 6.870 12.323 -0.7619 0.5234 -1.7329 +64747TIP3 H2 4305 6.661 7.002 12.258 -1.2464 1.9693 1.3076 +64748TIP3 OH2 4306 10.425 7.599 14.378 -0.3945 -0.0067 0.3335 +64748TIP3 H1 4307 10.462 7.654 14.447 -0.1881 1.1326 -0.6540 +64748TIP3 H2 4308 10.352 7.553 14.420 -0.8108 1.3173 1.0952 +64749TIP3 OH2 4309 2.760 5.604 13.668 0.4017 -0.0526 -0.1166 +64749TIP3 H1 4310 2.851 5.614 13.697 0.0393 0.8688 0.7932 +64749TIP3 H2 4311 2.737 5.690 13.631 -0.0086 -0.3720 -0.6236 +64750TIP3 OH2 4312 10.490 2.344 14.279 0.4438 0.0490 -0.2344 +64750TIP3 H1 4313 10.546 2.295 14.340 -0.6323 -1.3698 -0.3301 +64750TIP3 H2 4314 10.537 2.426 14.264 1.5245 -0.2562 1.2241 +64751TIP3 OH2 4315 11.328 2.434 14.548 0.5746 0.2480 -0.7483 +64751TIP3 H1 4316 11.345 2.515 14.597 -0.4199 0.1631 -0.2372 +64751TIP3 H2 4317 11.239 2.409 14.573 1.7206 -2.4040 1.1364 +64752TIP3 OH2 4318 8.292 8.936 14.683 0.5624 -0.1512 -0.1158 +64752TIP3 H1 4319 8.268 8.861 14.737 1.0959 0.4953 1.0466 +64752TIP3 H2 4320 8.291 9.011 14.743 -3.8292 1.5915 -1.9323 +64753TIP3 OH2 4321 2.269 11.557 10.579 0.9347 -0.0633 0.1823 +64753TIP3 H1 4322 2.343 11.614 10.600 0.1961 1.3556 -0.8466 +64753TIP3 H2 4323 2.302 11.502 10.508 1.5530 -0.7024 0.9509 +64754TIP3 OH2 4324 9.887 3.778 8.298 -0.1686 -0.3657 -0.1455 +64754TIP3 H1 4325 9.867 3.827 8.218 -2.2832 -0.6866 0.1148 +64754TIP3 H2 4326 9.929 3.842 8.355 1.4826 -0.1660 -1.5155 +64755TIP3 OH2 4327 0.556 8.819 12.668 0.3763 0.2137 0.1451 +64755TIP3 H1 4328 0.479 8.764 12.684 1.3329 -0.9036 1.1321 +64755TIP3 H2 4329 0.573 8.811 12.575 0.3434 -0.9817 0.2298 +64756TIP3 OH2 4330 1.452 8.290 10.294 0.0769 -0.2714 -0.6108 +64756TIP3 H1 4331 1.528 8.346 10.310 -0.1883 -0.1862 0.4239 +64756TIP3 H2 4332 1.488 8.212 10.251 0.3344 1.0664 -3.0242 +64757TIP3 OH2 4333 6.139 8.176 8.742 -0.0436 -0.0117 0.2724 +64757TIP3 H1 4334 6.117 8.138 8.827 1.1342 -0.8878 0.2129 +64757TIP3 H2 4335 6.181 8.259 8.763 0.3898 -0.2982 0.5712 +64758TIP3 OH2 4336 1.360 2.042 13.426 0.4461 -0.3758 -0.1100 +64758TIP3 H1 4337 1.285 2.076 13.475 1.0928 2.1067 -0.7473 +64758TIP3 H2 4338 1.330 2.040 13.335 1.3206 1.2670 -0.4626 +64759TIP3 OH2 4339 8.604 3.327 12.719 -0.5823 -0.0650 0.4450 +64759TIP3 H1 4340 8.602 3.271 12.641 0.6381 -0.7723 0.8938 +64759TIP3 H2 4341 8.614 3.266 12.792 0.5832 0.7066 0.9543 +64760TIP3 OH2 4342 10.432 6.630 14.103 -0.2704 -0.1146 0.1418 +64760TIP3 H1 4343 10.416 6.639 14.009 2.6000 -0.3330 -0.4457 +64760TIP3 H2 4344 10.493 6.701 14.123 -0.9330 -0.0062 1.8993 +64761TIP3 OH2 4345 11.065 4.070 13.359 -0.1991 -0.5452 -0.3851 +64761TIP3 H1 4346 11.074 4.165 13.355 0.2709 -0.5000 1.2044 +64761TIP3 H2 4347 10.970 4.055 13.368 -0.1736 -0.1646 0.5544 +64762TIP3 OH2 4348 11.345 3.557 13.091 -0.5065 -0.1985 -0.4060 +64762TIP3 H1 4349 11.298 3.513 13.020 -0.9360 -0.9013 0.2945 +64762TIP3 H2 4350 11.377 3.486 13.146 -0.3623 0.3369 0.2156 +64763TIP3 OH2 4351 9.642 3.796 13.030 -0.1543 0.5028 0.7893 +64763TIP3 H1 4352 9.736 3.777 13.019 0.0896 2.7853 -2.2688 +64763TIP3 H2 4353 9.628 3.789 13.124 2.7477 -1.2525 1.2459 +64764TIP3 OH2 4354 1.616 10.405 11.944 0.7807 0.0288 0.4847 +64764TIP3 H1 4355 1.684 10.339 11.952 0.6263 -0.1575 0.2961 +64764TIP3 H2 4356 1.663 10.488 11.939 1.0652 -0.1805 -0.7560 +64765TIP3 OH2 4357 10.358 2.046 14.342 -0.0515 -0.6915 -0.3628 +64765TIP3 H1 4358 10.339 1.971 14.286 0.3113 0.0124 -1.4634 +64765TIP3 H2 4359 10.311 2.119 14.302 -2.4709 -0.7703 2.0954 +64766TIP3 OH2 4360 6.126 0.282 8.211 0.3558 -0.2453 -0.2477 +64766TIP3 H1 4361 6.136 0.194 8.174 0.2032 -0.1203 -0.5925 +64766TIP3 H2 4362 6.155 0.273 8.301 1.6196 -0.3489 -0.6381 +64767TIP3 OH2 4363 8.306 7.120 13.347 0.6802 0.0932 -0.1238 +64767TIP3 H1 4364 8.382 7.176 13.329 0.4807 0.1335 -0.8487 +64767TIP3 H2 4365 8.236 7.182 13.369 1.1999 0.0179 1.9977 +64768TIP3 OH2 4366 5.329 7.161 13.498 0.0184 0.2397 0.4496 +64768TIP3 H1 4367 5.278 7.203 13.567 -0.5491 2.0476 -0.9972 +64768TIP3 H2 4368 5.264 7.124 13.439 0.4306 0.4886 -0.1722 +64769TIP3 OH2 4369 10.102 8.458 14.532 0.1666 -0.0802 0.1211 +64769TIP3 H1 4370 10.026 8.467 14.474 0.9460 -0.0502 -0.9401 +64769TIP3 H2 4371 10.079 8.507 14.610 0.0609 2.1103 -1.1854 +64770TIP3 OH2 4372 6.326 8.872 10.061 -0.3216 -0.0030 0.4836 +64770TIP3 H1 4373 6.396 8.933 10.082 1.0896 -1.6138 0.6428 +64770TIP3 H2 4374 6.254 8.898 10.119 -0.1161 2.0399 -0.0997 +64771TIP3 OH2 4375 10.093 9.541 8.785 0.0557 0.2871 0.3216 +64771TIP3 H1 4376 10.024 9.529 8.850 -0.7675 0.3746 -0.5026 +64771TIP3 H2 4377 10.065 9.617 8.734 0.1700 -0.3598 -0.7376 +64772TIP3 OH2 4378 1.710 6.701 12.380 0.3995 0.3094 0.1754 +64772TIP3 H1 4379 1.784 6.709 12.319 0.5276 0.8118 0.3964 +64772TIP3 H2 4380 1.671 6.616 12.358 1.2496 -0.1222 0.2884 +64773TIP3 OH2 4381 7.902 8.458 8.630 -1.0648 -0.2425 -0.6956 +64773TIP3 H1 4382 7.824 8.455 8.686 -0.8327 -0.4645 -0.3825 +64773TIP3 H2 4383 7.928 8.550 8.632 0.3586 -0.6213 1.5561 +64774TIP3 OH2 4384 0.893 4.955 8.760 0.3802 -0.9131 0.2599 +64774TIP3 H1 4385 0.892 4.994 8.847 -1.4937 -0.3001 -0.0000 +64774TIP3 H2 4386 0.896 4.861 8.777 -2.1123 -0.9175 1.1016 +64775TIP3 OH2 4387 9.961 8.025 12.418 0.2202 0.4315 -0.3153 +64775TIP3 H1 4388 9.889 8.068 12.371 -1.0218 0.1130 1.2078 +64775TIP3 H2 4389 10.034 8.086 12.411 -0.9912 2.0236 0.3228 +64776TIP3 OH2 4390 10.962 5.902 11.887 -0.3521 -0.4918 -0.6834 +64776TIP3 H1 4391 10.940 5.968 11.952 -0.7235 -0.4863 -0.8091 +64776TIP3 H2 4392 11.039 5.858 11.922 2.8286 2.9644 -2.6892 +64777TIP3 OH2 4393 7.136 3.205 10.927 0.2341 -0.9656 -0.7477 +64777TIP3 H1 4394 7.135 3.293 10.963 -0.7085 -0.3074 -2.3076 +64777TIP3 H2 4395 7.102 3.150 10.998 0.8868 -0.1062 0.2616 +64778TIP3 OH2 4396 11.244 7.733 11.554 -0.2858 -0.4663 -0.5390 +64778TIP3 H1 4397 11.315 7.690 11.506 -1.0857 -0.7901 -1.4507 +64778TIP3 H2 4398 11.275 7.823 11.564 0.7763 -0.8877 0.1399 +64779TIP3 OH2 4399 0.817 8.002 11.405 -0.3381 -0.5357 -0.0313 +64779TIP3 H1 4400 0.723 7.984 11.399 -0.1037 -1.4393 -1.3320 +64779TIP3 H2 4401 0.822 8.094 11.430 -1.5706 -0.4483 -0.0420 +64780TIP3 OH2 4402 9.362 8.489 12.838 -0.1955 -0.4051 -0.2504 +64780TIP3 H1 4403 9.390 8.577 12.812 -1.6545 1.1031 2.6824 +64780TIP3 H2 4404 9.443 8.445 12.863 0.4080 0.7723 -0.0332 +64781TIP3 OH2 4405 3.292 2.864 12.649 -0.0530 0.2267 0.3770 +64781TIP3 H1 4406 3.217 2.866 12.709 -1.4346 0.8492 -1.2843 +64781TIP3 H2 4407 3.315 2.956 12.637 0.8362 0.0513 0.6678 +64782TIP3 OH2 4408 0.229 4.366 12.997 -0.3039 0.0756 -0.3079 +64782TIP3 H1 4409 0.293 4.308 13.039 0.1110 0.9105 0.2595 +64782TIP3 H2 4410 0.219 4.438 13.060 -1.4349 0.1971 -0.6199 +64783TIP3 OH2 4411 4.220 3.094 9.809 0.0640 0.6275 0.0104 +64783TIP3 H1 4412 4.142 3.067 9.760 0.3008 0.2070 -0.1449 +64783TIP3 H2 4413 4.214 3.189 9.813 0.8502 0.8448 -2.2613 +64784TIP3 OH2 4414 3.857 8.395 12.576 0.2597 0.2079 0.2066 +64784TIP3 H1 4415 3.880 8.333 12.507 0.7669 -1.5315 1.8495 +64784TIP3 H2 4416 3.867 8.345 12.657 -0.2347 2.1925 1.5571 +64785TIP3 OH2 4417 7.183 4.528 14.863 0.0518 -0.0334 -0.2651 +64785TIP3 H1 4418 7.184 4.597 14.929 -1.1545 0.1430 -0.4052 +64785TIP3 H2 4419 7.198 4.574 14.780 -0.6664 0.0596 -0.3489 +64786TIP3 OH2 4420 5.369 8.823 8.298 -0.6716 0.0261 -0.4050 +64786TIP3 H1 4421 5.327 8.810 8.213 -1.4274 1.2941 -0.2480 +64786TIP3 H2 4422 5.406 8.737 8.320 -2.7824 -1.0222 -0.7612 +64787TIP3 OH2 4423 2.459 9.924 10.617 -0.5258 -0.1894 0.2022 +64787TIP3 H1 4424 2.411 9.964 10.545 -0.2324 -0.4831 -0.1547 +64787TIP3 H2 4425 2.468 9.832 10.593 -0.3734 -0.2780 0.5819 +64788TIP3 OH2 4426 11.066 2.625 12.596 0.1928 0.4365 0.1182 +64788TIP3 H1 4427 11.116 2.550 12.627 -1.6259 -0.4741 1.0489 +64788TIP3 H2 4428 11.074 2.622 12.500 3.2908 1.4071 0.2606 +64789TIP3 OH2 4429 8.536 0.072 10.435 0.3168 0.4773 -0.3882 +64789TIP3 H1 4430 8.467 0.134 10.461 1.8305 1.4495 1.5849 +64789TIP3 H2 4431 8.516 0.050 10.344 -1.7643 1.8267 -0.3210 +64790TIP3 OH2 4432 4.501 9.223 13.262 -0.2843 0.7077 0.1588 +64790TIP3 H1 4433 4.427 9.267 13.221 -0.3296 1.3992 0.9522 +64790TIP3 H2 4434 4.497 9.248 13.354 0.5679 0.2451 0.3414 +64791TIP3 OH2 4435 4.618 6.041 11.614 -0.0351 -0.0768 0.6618 +64791TIP3 H1 4436 4.708 6.027 11.586 -0.1778 -2.1273 1.0622 +64791TIP3 H2 4437 4.625 6.077 11.702 0.3713 1.1713 0.1434 +64792TIP3 OH2 4438 5.318 10.512 13.547 0.1771 0.3990 -0.3643 +64792TIP3 H1 4439 5.383 10.563 13.596 -1.3110 1.9532 0.0860 +64792TIP3 H2 4440 5.240 10.513 13.603 -0.8248 0.2143 -1.7130 +64793TIP3 OH2 4441 2.490 10.376 11.558 -0.1017 0.6013 -0.0483 +64793TIP3 H1 4442 2.407 10.396 11.514 -1.1266 0.2684 1.6440 +64793TIP3 H2 4443 2.520 10.460 11.592 0.1131 0.6719 -0.4069 +64794TIP3 OH2 4444 9.319 2.237 10.540 0.5663 0.3272 -0.5839 +64794TIP3 H1 4445 9.387 2.304 10.536 1.3951 -0.3600 1.1308 +64794TIP3 H2 4446 9.286 2.241 10.630 -2.0085 0.9159 -1.4706 +64795TIP3 OH2 4447 5.498 5.948 10.966 -0.0946 0.1752 -0.1273 +64795TIP3 H1 4448 5.589 5.977 10.974 0.2803 -0.5533 -1.5841 +64795TIP3 H2 4449 5.463 5.997 10.892 -0.1926 -1.2194 -1.0372 +64796TIP3 OH2 4450 3.521 9.694 8.324 0.1203 -0.7123 -0.4061 +64796TIP3 H1 4451 3.434 9.727 8.348 -0.3360 0.3325 -3.1986 +64796TIP3 H2 4452 3.560 9.763 8.271 2.0699 -1.8106 -0.5155 +64797TIP3 OH2 4453 3.874 0.761 11.420 0.1656 -0.7816 -0.6836 +64797TIP3 H1 4454 3.887 0.827 11.488 -1.5458 -2.6327 1.6408 +64797TIP3 H2 4455 3.819 0.804 11.355 -1.4136 0.0022 1.0702 +64798TIP3 OH2 4456 7.090 7.692 8.388 -0.1054 -0.0604 -0.1268 +64798TIP3 H1 4457 7.089 7.733 8.475 -0.8702 2.5260 -1.2500 +64798TIP3 H2 4458 6.999 7.664 8.374 0.2342 -1.4667 0.2727 +64799TIP3 OH2 4459 10.402 1.224 14.391 -0.1872 0.3297 0.1745 +64799TIP3 H1 4460 10.353 1.301 14.360 -0.1560 0.2494 -0.0759 +64799TIP3 H2 4461 10.347 1.150 14.366 0.6340 0.1637 -1.2009 +64800TIP3 OH2 4462 0.664 7.953 10.706 -0.2335 0.3555 -0.2014 +64800TIP3 H1 4463 0.572 7.958 10.731 -0.2422 2.1623 -0.4256 +64800TIP3 H2 4464 0.698 7.877 10.753 -1.7633 -0.1952 0.0769 +64801TIP3 OH2 4465 11.218 1.321 12.569 -0.2649 0.0845 -0.8873 +64801TIP3 H1 4466 11.239 1.231 12.594 -0.2628 0.1859 -0.5142 +64801TIP3 H2 4467 11.295 1.352 12.521 -0.1943 -0.0577 -0.8645 +64802TIP3 OH2 4468 9.707 2.506 12.885 0.3758 -0.1576 0.0726 +64802TIP3 H1 4469 9.707 2.484 12.791 2.1456 0.7508 -0.2003 +64802TIP3 H2 4470 9.800 2.513 12.907 -0.0091 2.6858 1.1413 +64803TIP3 OH2 4471 10.252 4.024 13.597 -0.5083 0.0722 0.4818 +64803TIP3 H1 4472 10.289 3.938 13.616 -0.3045 0.5456 2.5046 +64803TIP3 H2 4473 10.297 4.054 13.518 0.6368 -0.9755 0.7127 +64804TIP3 OH2 4474 0.167 6.075 13.919 0.1161 -0.0156 -0.1564 +64804TIP3 H1 4475 0.105 6.036 13.981 -0.9891 0.4136 -0.9596 +64804TIP3 H2 4476 0.241 6.102 13.973 -0.0854 -1.1423 0.7363 +64805TIP3 OH2 4477 1.614 0.078 11.807 -0.2050 -0.5286 0.2108 +64805TIP3 H1 4478 1.624 0.173 11.808 -2.3380 -0.2698 1.2637 +64805TIP3 H2 4479 1.678 0.048 11.742 2.0042 1.3966 1.3481 +64806TIP3 OH2 4480 10.154 10.735 11.632 0.1903 -0.2409 0.3107 +64806TIP3 H1 4481 10.126 10.725 11.723 2.0003 -1.4372 0.7812 +64806TIP3 H2 4482 10.225 10.799 11.636 -0.4267 0.5298 -0.4512 +64807TIP3 OH2 4483 4.967 7.347 13.944 0.5257 0.0734 0.0271 +64807TIP3 H1 4484 4.933 7.271 13.991 1.8685 0.0389 0.9920 +64807TIP3 H2 4485 4.890 7.403 13.931 -0.6185 -1.7016 -1.2822 +64808TIP3 OH2 4486 1.414 3.403 10.337 0.4176 -0.0487 -0.1304 +64808TIP3 H1 4487 1.325 3.414 10.370 0.7438 3.2437 0.0017 +64808TIP3 H2 4488 1.407 3.417 10.242 0.4902 -2.3380 -0.5159 +64809TIP3 OH2 4489 10.253 7.915 11.335 0.3034 0.5024 0.2097 +64809TIP3 H1 4490 10.193 7.867 11.391 0.3008 0.0163 -0.2033 +64809TIP3 H2 4491 10.312 7.848 11.299 2.6449 1.2070 2.4436 +64810TIP3 OH2 4492 4.902 5.464 10.464 -0.8170 -0.5101 -0.2119 +64810TIP3 H1 4493 4.912 5.370 10.479 0.1396 -0.5913 -1.1979 +64810TIP3 H2 4494 4.838 5.493 10.529 -0.0872 -1.5778 1.0144 +64811TIP3 OH2 4495 1.465 10.393 14.242 0.0007 -0.0219 -0.4628 +64811TIP3 H1 4496 1.455 10.299 14.258 -0.6602 -0.2197 -1.8663 +64811TIP3 H2 4497 1.414 10.409 14.162 2.7151 0.9237 -2.1383 +64812TIP3 OH2 4498 2.025 2.700 13.232 -0.5023 -0.0917 -0.1785 +64812TIP3 H1 4499 2.074 2.661 13.304 -1.1324 -1.3542 -0.4127 +64812TIP3 H2 4500 1.947 2.646 13.224 -1.3529 1.1628 -0.5999 +64813TIP3 OH2 4501 10.729 6.156 14.640 -0.6631 0.0102 0.2905 +64813TIP3 H1 4502 10.698 6.139 14.729 1.6986 -0.6875 1.0706 +64813TIP3 H2 4503 10.719 6.072 14.595 -0.5396 -0.0336 0.3438 +64814TIP3 OH2 4504 0.104 4.229 10.350 -0.5060 -0.2067 -0.0517 +64814TIP3 H1 4505 0.079 4.137 10.344 0.5488 -0.6571 1.7914 +64814TIP3 H2 4506 0.180 4.237 10.292 0.1291 -0.8001 0.6738 +64815TIP3 OH2 4507 6.491 7.037 10.387 0.0498 0.5190 0.0757 +64815TIP3 H1 4508 6.510 7.068 10.476 3.1524 -0.0555 -0.2707 +64815TIP3 H2 4509 6.428 6.966 10.399 -1.2715 1.8577 1.5563 +64816TIP3 OH2 4510 5.627 10.356 7.223 -0.2089 -0.4964 0.6342 +64816TIP3 H1 4511 5.633 10.365 7.318 -2.8542 1.8800 0.7071 +64816TIP3 H2 4512 5.543 10.396 7.200 -0.0852 -1.7788 -2.6434 +64817TIP3 OH2 4513 1.919 0.305 11.303 0.2271 -0.5991 0.0641 +64817TIP3 H1 4514 1.889 0.249 11.375 -0.3501 -0.3841 -0.0015 +64817TIP3 H2 4515 2.014 0.306 11.312 0.0933 1.3014 2.2468 +64818TIP3 OH2 4516 7.040 9.318 14.308 -0.1077 0.2013 -0.7515 +64818TIP3 H1 4517 7.008 9.406 14.328 -1.5147 -0.1769 -1.1990 +64818TIP3 H2 4518 7.120 9.309 14.360 -0.3159 1.4889 -0.1702 +64819TIP3 OH2 4519 1.282 8.452 12.274 -0.3067 0.8412 0.2956 +64819TIP3 H1 4520 1.313 8.509 12.344 -0.8489 0.4343 0.8754 +64819TIP3 H2 4521 1.211 8.402 12.313 1.9628 -2.3644 0.7745 +64820TIP3 OH2 4522 1.690 8.324 13.784 -0.1232 -0.2839 0.0348 +64820TIP3 H1 4523 1.773 8.279 13.798 -0.2867 -0.6618 -0.1816 +64820TIP3 H2 4524 1.713 8.417 13.782 0.2076 -0.3493 0.5650 +64821TIP3 OH2 4525 9.646 9.020 12.238 -0.6319 -0.1008 0.5779 +64821TIP3 H1 4526 9.706 9.003 12.166 -1.4799 0.8552 -0.3970 +64821TIP3 H2 4527 9.692 8.989 12.316 1.6243 1.6240 0.0409 +64822TIP3 OH2 4528 8.624 3.822 13.535 0.2856 0.5933 0.1209 +64822TIP3 H1 4529 8.588 3.885 13.597 -0.2749 1.3264 -0.9254 +64822TIP3 H2 4530 8.716 3.813 13.561 0.0693 0.9059 1.0288 +64823TIP3 OH2 4531 2.674 0.907 10.483 -0.3931 -0.5584 0.2674 +64823TIP3 H1 4532 2.586 0.875 10.503 -1.0079 -0.1141 -1.6096 +64823TIP3 H2 4533 2.666 1.002 10.485 0.2568 -0.5042 0.8777 +64824TIP3 OH2 4534 1.878 4.741 9.538 0.4588 -0.1802 0.0026 +64824TIP3 H1 4535 1.832 4.798 9.600 0.8076 0.1655 -0.0521 +64824TIP3 H2 4536 1.904 4.800 9.467 -0.0921 -0.6063 -0.5612 +64825TIP3 OH2 4537 9.404 9.466 13.807 0.5534 0.3157 0.0532 +64825TIP3 H1 4538 9.367 9.400 13.749 0.6593 0.5717 -0.3082 +64825TIP3 H2 4539 9.387 9.549 13.763 2.1801 0.3963 -0.4785 +64826TIP3 OH2 4540 4.057 3.957 12.249 0.3409 -0.3085 -0.0863 +64826TIP3 H1 4541 4.120 3.889 12.273 1.9745 0.9411 -0.6855 +64826TIP3 H2 4542 4.107 4.039 12.253 -1.5110 0.8686 0.4214 +64827TIP3 OH2 4543 0.133 6.347 9.659 0.5959 0.3887 -0.1756 +64827TIP3 H1 4544 0.056 6.394 9.627 1.1085 1.0224 -0.5031 +64827TIP3 H2 4545 0.114 6.255 9.641 -0.1534 0.5237 -0.1059 +64828TIP3 OH2 4546 1.949 10.836 12.981 -0.0280 -0.4099 -0.0763 +64828TIP3 H1 4547 1.948 10.805 13.072 -0.0500 -1.0888 -0.3083 +64828TIP3 H2 4548 1.945 10.757 12.928 0.1478 -0.0245 -0.6762 +64829TIP3 OH2 4549 8.313 5.640 10.613 0.5468 -0.2560 -0.2426 +64829TIP3 H1 4550 8.277 5.716 10.567 1.1079 0.2312 0.1099 +64829TIP3 H2 4551 8.371 5.598 10.550 -0.0784 -0.6405 -0.5767 +64830TIP3 OH2 4552 0.719 1.377 8.317 -0.7273 -0.1136 0.4726 +64830TIP3 H1 4553 0.686 1.442 8.379 -0.4932 -0.6758 1.2009 +64830TIP3 H2 4554 0.641 1.342 8.274 -0.8069 1.1582 -0.4625 +64831TIP3 OH2 4555 0.503 10.031 13.103 -0.3773 -0.0286 0.2344 +64831TIP3 H1 4556 0.567 10.066 13.041 -0.3393 -1.3598 -0.5068 +64831TIP3 H2 4557 0.515 10.084 13.182 0.1277 1.1662 -0.6039 +64832TIP3 OH2 4558 8.061 10.910 13.423 0.7735 -0.1821 0.1399 +64832TIP3 H1 4559 8.060 10.924 13.329 1.5507 -2.8817 -0.3556 +64832TIP3 H2 4560 8.119 10.979 13.457 -0.9279 1.9433 -1.0583 +64833TIP3 OH2 4561 9.433 6.268 9.778 -0.3495 -0.0616 -0.0719 +64833TIP3 H1 4562 9.508 6.291 9.833 -1.4660 0.0405 1.4916 +64833TIP3 H2 4563 9.379 6.347 9.777 -2.2087 -1.1971 1.9461 +64834TIP3 OH2 4564 11.360 3.356 10.434 0.4493 0.4639 0.0608 +64834TIP3 H1 4565 11.401 3.325 10.353 -0.7695 0.8237 -0.7333 +64834TIP3 H2 4566 11.288 3.412 10.404 -2.3223 -2.1888 1.2523 +64835TIP3 OH2 4567 10.377 8.703 11.967 -0.1827 -0.1269 -0.1304 +64835TIP3 H1 4568 10.449 8.720 11.906 -0.4214 -1.8890 -0.9599 +64835TIP3 H2 4569 10.401 8.621 12.010 -0.8615 0.1895 0.9104 +64836TIP3 OH2 4570 4.272 10.710 15.531 0.2511 0.6954 -0.2666 +64836TIP3 H1 4571 4.195 10.703 15.475 0.5767 1.7280 -0.8721 +64836TIP3 H2 4572 4.346 10.709 15.471 0.7655 -0.9158 0.3558 +64837TIP3 OH2 4573 1.786 10.883 14.165 -0.2243 0.8082 -0.0232 +64837TIP3 H1 4574 1.768 10.973 14.136 -0.8877 0.5331 -0.4785 +64837TIP3 H2 4575 1.881 10.875 14.156 -0.3696 0.7393 -2.1932 +64838TIP3 OH2 4576 10.409 2.658 13.732 0.2011 -0.5318 0.4436 +64838TIP3 H1 4577 10.413 2.566 13.760 0.7969 -0.2238 1.4207 +64838TIP3 H2 4578 10.498 2.678 13.703 -0.2733 -0.6710 -1.1766 +64839TIP3 OH2 4579 3.077 0.978 7.803 0.0158 -0.1526 0.3238 +64839TIP3 H1 4580 2.992 0.993 7.845 0.4814 0.8923 0.8958 +64839TIP3 H2 4581 3.070 1.022 7.719 0.5840 1.4453 1.0807 +64840TIP3 OH2 4582 3.390 7.852 11.538 0.0233 0.0932 0.1787 +64840TIP3 H1 4583 3.343 7.775 11.506 0.8097 0.2526 -1.4715 +64840TIP3 H2 4584 3.324 7.921 11.540 -0.0945 0.0298 -0.9923 +64841TIP3 OH2 4585 3.349 1.213 12.183 -0.0165 0.1871 -0.4110 +64841TIP3 H1 4586 3.370 1.120 12.186 0.3790 0.2231 -1.6640 +64841TIP3 H2 4587 3.384 1.248 12.265 2.0108 -0.3340 -0.9977 +64842TIP3 OH2 4588 4.185 1.344 11.556 -0.2400 0.5092 -0.0057 +64842TIP3 H1 4589 4.180 1.402 11.481 1.3396 1.7553 0.7776 +64842TIP3 H2 4590 4.115 1.280 11.542 -1.4601 2.0456 -1.3609 +64843TIP3 OH2 4591 2.730 3.858 12.423 -0.5659 -0.0318 -0.0120 +64843TIP3 H1 4592 2.647 3.899 12.448 -1.1745 -1.6219 0.7610 +64843TIP3 H2 4593 2.724 3.847 12.328 -1.4883 -0.5755 0.0933 +64844TIP3 OH2 4594 2.038 11.430 10.638 -0.2153 -0.3732 -0.0873 +64844TIP3 H1 4595 2.121 11.475 10.625 0.0786 -0.8228 0.1791 +64844TIP3 H2 4596 1.971 11.491 10.607 0.2629 -0.2907 -0.9914 +64845TIP3 OH2 4597 5.469 9.792 10.513 0.2272 0.3841 0.1925 +64845TIP3 H1 4598 5.429 9.788 10.426 0.1245 -1.0226 0.2679 +64845TIP3 H2 4599 5.417 9.856 10.561 -1.8649 -1.2166 0.2163 +64846TIP3 OH2 4600 6.197 6.595 15.821 0.4431 -0.3300 -0.4788 +64846TIP3 H1 4601 6.239 6.534 15.761 -0.8818 -0.7735 -0.9977 +64846TIP3 H2 4602 6.113 6.554 15.842 0.3984 0.3617 0.7768 +64847TIP3 OH2 4603 9.661 8.585 11.184 -0.1900 0.2547 -0.2750 +64847TIP3 H1 4604 9.724 8.531 11.230 -0.5634 0.2264 0.2110 +64847TIP3 H2 4605 9.714 8.643 11.129 0.4542 2.2241 2.2279 +64848TIP3 OH2 4606 9.910 6.429 13.286 -0.1056 0.1303 0.5477 +64848TIP3 H1 4607 9.874 6.370 13.351 0.8927 -0.2493 0.7696 +64848TIP3 H2 4608 9.947 6.372 13.219 0.0133 0.5128 0.2809 +64849TIP3 OH2 4609 1.919 11.392 14.417 0.3838 0.2454 -0.1033 +64849TIP3 H1 4610 1.870 11.370 14.497 0.8339 -2.6676 -0.5068 +64849TIP3 H2 4611 1.948 11.307 14.383 1.8402 1.5462 -2.3509 +64850TIP3 OH2 4612 2.615 6.448 8.256 0.2979 0.0573 0.2214 +64850TIP3 H1 4613 2.660 6.422 8.175 -0.0972 0.1850 -0.0418 +64850TIP3 H2 4614 2.686 6.467 8.317 0.6211 -1.9455 0.5467 +64851TIP3 OH2 4615 5.121 5.490 11.026 -0.6773 0.2538 0.2790 +64851TIP3 H1 4616 5.125 5.401 10.991 0.7715 -0.0506 1.1532 +64851TIP3 H2 4617 5.157 5.483 11.115 0.0577 1.8110 0.1425 +64852TIP3 OH2 4618 4.634 9.710 14.217 -0.2159 0.2663 0.3559 +64852TIP3 H1 4619 4.570 9.639 14.212 1.1012 -1.0851 1.8472 +64852TIP3 H2 4620 4.668 9.718 14.127 0.8023 -2.1919 0.4410 +64853TIP3 OH2 4621 7.089 9.822 9.790 -0.1317 -0.0709 0.1931 +64853TIP3 H1 4622 7.098 9.877 9.868 1.5447 0.6731 -0.4929 +64853TIP3 H2 4623 7.019 9.761 9.813 0.9112 -0.4818 2.6601 +64854TIP3 OH2 4624 3.391 5.477 10.141 0.2689 0.0694 -0.2368 +64854TIP3 H1 4625 3.355 5.396 10.105 -0.1360 0.5333 -0.9033 +64854TIP3 H2 4626 3.326 5.544 10.118 0.0834 0.4175 1.2140 +64855TIP3 OH2 4627 2.133 2.799 15.331 -0.2379 -0.0442 0.0450 +64855TIP3 H1 4628 2.091 2.718 15.359 0.7473 -0.7644 -0.4974 +64855TIP3 H2 4629 2.061 2.862 15.325 -0.7795 -0.3739 2.1864 +64856TIP3 OH2 4630 10.708 8.566 8.927 0.1865 -0.1715 -0.1320 +64856TIP3 H1 4631 10.724 8.659 8.941 -0.0818 -0.4369 2.2344 +64856TIP3 H2 4632 10.727 8.525 9.011 0.7119 -2.3338 -1.2377 +64857TIP3 OH2 4633 6.320 9.553 11.444 0.4236 -0.3445 0.0949 +64857TIP3 H1 4634 6.229 9.556 11.472 0.7511 -0.1157 1.1756 +64857TIP3 H2 4635 6.318 9.576 11.351 -0.7835 -1.8715 -0.3085 +64858TIP3 OH2 4636 5.226 7.845 13.007 0.2412 0.7071 0.4965 +64858TIP3 H1 4637 5.169 7.800 12.944 0.3126 -1.6653 1.9964 +64858TIP3 H2 4638 5.283 7.776 13.041 0.8501 2.0913 2.4406 +64859TIP3 OH2 4639 2.296 1.013 15.000 -0.4158 0.6307 -0.4042 +64859TIP3 H1 4640 2.318 1.106 14.998 0.6816 0.3858 -0.6060 +64859TIP3 H2 4641 2.227 1.003 14.936 -1.1080 1.4399 0.1903 +64860TIP3 OH2 4642 10.063 7.648 10.841 -0.0571 -0.4189 0.0511 +64860TIP3 H1 4643 10.109 7.732 10.836 1.0499 -1.0155 0.0707 +64860TIP3 H2 4644 10.118 7.593 10.897 -1.4762 -0.7291 1.2227 +64861TIP3 OH2 4645 4.789 5.186 14.884 0.0326 0.0903 0.1324 +64861TIP3 H1 4646 4.820 5.277 14.882 0.3860 -0.0417 -1.0732 +64861TIP3 H2 4647 4.845 5.140 14.822 0.0170 -1.0212 0.9075 +64862TIP3 OH2 4648 7.384 3.107 13.833 0.0131 -0.3271 0.0911 +64862TIP3 H1 4649 7.305 3.157 13.813 0.3696 0.8994 1.5938 +64862TIP3 H2 4650 7.351 3.021 13.860 -1.1019 0.9281 3.2248 +64863TIP3 OH2 4651 3.189 6.591 9.602 -0.6227 -0.2526 -0.4714 +64863TIP3 H1 4652 3.279 6.568 9.579 -0.2642 0.4432 0.2048 +64863TIP3 H2 4653 3.195 6.627 9.690 -1.6841 -0.9699 -0.0862 +64864TIP3 OH2 4654 1.805 9.825 14.789 -0.0851 -0.0709 -0.3157 +64864TIP3 H1 4655 1.808 9.827 14.694 2.3354 0.5553 -0.2756 +64864TIP3 H2 4656 1.812 9.732 14.811 0.0720 -0.1630 -0.7443 +64865TIP3 OH2 4657 1.328 5.085 13.730 -0.3658 -0.1842 0.5057 +64865TIP3 H1 4658 1.378 5.049 13.803 -1.7748 -0.8181 1.2001 +64865TIP3 H2 4659 1.394 5.127 13.674 0.7627 0.1158 2.0061 +64866TIP3 OH2 4660 3.841 6.396 14.626 0.5479 -0.3673 0.3796 +64866TIP3 H1 4661 3.881 6.427 14.544 1.5488 0.8064 1.2713 +64866TIP3 H2 4662 3.854 6.301 14.624 0.8773 -0.3178 -0.6552 +64867TIP3 OH2 4663 2.058 8.903 15.159 -0.2992 0.5108 -0.3406 +64867TIP3 H1 4664 2.078 8.997 15.162 -0.2822 0.5148 -0.5706 +64867TIP3 H2 4665 1.980 8.897 15.103 -0.4874 0.4200 -0.0706 +64868TIP3 OH2 4666 8.522 2.667 12.128 0.1126 -0.0358 0.0122 +64868TIP3 H1 4667 8.486 2.644 12.214 0.2352 -0.8629 -0.1518 +64868TIP3 H2 4668 8.580 2.741 12.146 0.5921 -0.5708 0.7471 +64869TIP3 OH2 4669 6.060 9.308 13.196 -0.3083 -0.1283 -0.0236 +64869TIP3 H1 4670 6.096 9.220 13.186 -1.9588 -0.7419 -0.8336 +64869TIP3 H2 4671 6.106 9.360 13.130 -0.0577 -0.6183 -0.2399 +64870TIP3 OH2 4672 10.226 8.865 8.310 -0.2537 0.5916 -0.3616 +64870TIP3 H1 4673 10.313 8.832 8.334 -0.7228 0.0290 0.6132 +64870TIP3 H2 4674 10.226 8.957 8.337 -0.7232 0.0136 1.7628 +64871TIP3 OH2 4675 3.718 9.402 13.957 0.3344 0.0682 -0.3923 +64871TIP3 H1 4676 3.671 9.398 14.040 0.1906 0.3332 -0.4603 +64871TIP3 H2 4677 3.655 9.439 13.895 0.4424 -0.1210 -0.6196 +64872TIP3 OH2 4678 9.211 6.064 11.536 -0.1675 0.5454 -0.0330 +64872TIP3 H1 4679 9.200 6.091 11.627 -1.2418 1.4462 -0.4190 +64872TIP3 H2 4680 9.219 5.968 11.540 -3.4520 0.1794 0.7835 +64873TIP3 OH2 4681 7.401 1.118 11.368 0.5548 -0.2288 -0.2925 +64873TIP3 H1 4682 7.396 1.076 11.282 1.8585 -1.2414 0.0876 +64873TIP3 H2 4683 7.451 1.198 11.352 2.4043 -1.3139 -0.2119 +64874TIP3 OH2 4684 8.593 8.225 8.153 0.4024 0.1891 0.1286 +64874TIP3 H1 4685 8.536 8.298 8.130 0.1747 0.2877 0.9822 +64874TIP3 H2 4686 8.647 8.211 8.075 -0.6628 0.2086 -0.6194 +64875TIP3 OH2 4687 6.612 0.946 11.261 -0.2070 -0.0152 -0.2380 +64875TIP3 H1 4688 6.569 0.963 11.345 -2.8745 1.0353 -1.7005 +64875TIP3 H2 4689 6.684 1.010 11.258 -0.7487 0.6790 0.8027 +64876TIP3 OH2 4690 1.989 3.013 14.471 -0.0223 -0.5013 0.0676 +64876TIP3 H1 4691 2.014 2.952 14.403 0.6221 -0.8816 0.6313 +64876TIP3 H2 4692 2.069 3.062 14.490 -0.3372 -0.0110 0.1525 +64877TIP3 OH2 4693 6.822 4.192 11.623 -0.0545 0.8641 -0.5535 +64877TIP3 H1 4694 6.840 4.105 11.587 -0.0404 0.2700 0.8149 +64877TIP3 H2 4695 6.755 4.228 11.566 1.2629 0.7445 -2.2699 +64878TIP3 OH2 4696 1.088 9.942 11.669 -0.3029 -0.6799 0.1502 +64878TIP3 H1 4697 1.047 10.024 11.642 -1.8577 -2.1354 -2.2774 +64878TIP3 H2 4698 1.152 9.922 11.601 -0.4001 -1.8006 0.3584 +64879TIP3 OH2 4699 1.427 3.008 12.702 -0.3395 -0.1379 0.6579 +64879TIP3 H1 4700 1.468 3.039 12.622 0.3616 -0.2316 0.9727 +64879TIP3 H2 4701 1.394 2.921 12.680 -1.5789 0.4692 0.0152 +64880TIP3 OH2 4702 9.055 7.837 13.499 0.0640 0.3452 0.1926 +64880TIP3 H1 4703 9.149 7.851 13.488 0.1509 -0.8636 -0.7727 +64880TIP3 H2 4704 9.041 7.845 13.594 0.8573 2.0420 0.2169 +64881TIP3 OH2 4705 11.085 4.016 11.172 -0.1834 0.0060 -0.4688 +64881TIP3 H1 4706 11.073 3.940 11.230 -0.1494 1.1127 1.0523 +64881TIP3 H2 4707 11.102 3.978 11.086 0.0383 -1.7158 0.2883 +64882TIP3 OH2 4708 0.102 5.630 11.695 -0.4246 -0.1279 0.3668 +64882TIP3 H1 4709 0.109 5.667 11.783 -3.6025 -1.2145 1.1867 +64882TIP3 H2 4710 0.064 5.543 11.708 2.4210 -1.8929 -1.8658 +64883TIP3 OH2 4711 2.729 6.220 11.887 -0.1130 0.0028 1.2088 +64883TIP3 H1 4712 2.763 6.250 11.970 0.8866 1.5936 0.2700 +64883TIP3 H2 4713 2.756 6.286 11.824 -1.1030 -0.9912 -0.3429 +64884TIP3 OH2 4714 8.969 4.172 13.650 0.1630 -0.7159 0.0643 +64884TIP3 H1 4715 8.995 4.166 13.558 -1.1450 2.2485 -0.6302 +64884TIP3 H2 4716 9.052 4.172 13.698 0.9270 -1.3744 -1.1935 +64885TIP3 OH2 4717 10.701 2.661 8.567 -0.3179 -0.1123 -0.6352 +64885TIP3 H1 4718 10.631 2.709 8.610 0.7719 0.8051 0.1995 +64885TIP3 H2 4719 10.761 2.730 8.537 0.5709 -0.9007 -0.6987 +64886TIP3 OH2 4720 1.572 3.424 11.820 0.5690 0.0254 1.2060 +64886TIP3 H1 4721 1.611 3.348 11.776 1.4888 1.7679 -1.2254 +64886TIP3 H2 4722 1.626 3.498 11.792 -3.3356 2.3890 -1.0270 +64887TIP3 OH2 4723 0.315 8.954 12.927 0.0109 -0.0488 0.6093 +64887TIP3 H1 4724 0.353 8.978 13.011 0.8201 -1.0089 0.5327 +64887TIP3 H2 4725 0.312 8.859 12.928 0.2866 -0.0837 -0.5528 +64888TIP3 OH2 4726 6.983 5.778 9.125 -0.0178 -0.3490 0.1887 +64888TIP3 H1 4727 6.969 5.728 9.045 0.8745 0.8547 -0.7617 +64888TIP3 H2 4728 6.908 5.837 9.130 -0.0724 -0.4229 0.2333 +64889TIP3 OH2 4729 8.834 5.022 13.331 0.2507 -0.1270 0.6656 +64889TIP3 H1 4730 8.873 4.936 13.317 -0.5024 -0.3401 -0.2409 +64889TIP3 H2 4731 8.760 5.007 13.390 -0.7193 -0.3564 -0.5593 +64890TIP3 OH2 4732 5.648 11.355 8.215 -0.4979 -0.2521 -0.2116 +64890TIP3 H1 4733 5.601 11.272 8.208 1.3572 -1.2570 -2.1945 +64890TIP3 H2 4734 5.627 11.400 8.133 0.4428 0.1096 -0.2660 +64891TIP3 OH2 4735 10.377 7.006 9.486 -0.1894 -0.1105 -0.3754 +64891TIP3 H1 4736 10.321 6.933 9.461 -1.3580 0.4271 0.5365 +64891TIP3 H2 4737 10.433 6.970 9.555 1.0574 -0.8208 -1.7276 +64892TIP3 OH2 4738 0.918 9.047 12.156 0.4222 -0.0813 -0.7898 +64892TIP3 H1 4739 0.976 8.973 12.142 0.2543 -0.5092 0.6402 +64892TIP3 H2 4740 0.957 9.095 12.229 -1.1246 -0.5447 0.3994 +64893TIP3 OH2 4741 11.190 3.212 12.491 0.4133 0.5293 0.2075 +64893TIP3 H1 4742 11.249 3.234 12.419 1.2937 0.2540 0.8251 +64893TIP3 H2 4743 11.182 3.117 12.486 -0.0458 0.5733 0.0805 +64894TIP3 OH2 4744 5.171 10.041 8.271 -0.5364 0.2800 0.1796 +64894TIP3 H1 4745 5.166 9.948 8.294 -4.0627 0.6813 1.7778 +64894TIP3 H2 4746 5.253 10.050 8.223 1.1036 -3.1804 1.9531 +64895TIP3 OH2 4747 9.723 6.594 9.188 0.0730 0.1713 -0.1953 +64895TIP3 H1 4748 9.647 6.642 9.159 -0.6892 -2.2723 -2.6809 +64895TIP3 H2 4749 9.688 6.512 9.224 1.4345 -0.1070 0.5956 +64896TIP3 OH2 4750 3.715 2.535 8.309 0.2107 0.1834 0.2414 +64896TIP3 H1 4751 3.718 2.630 8.321 0.0701 0.2107 0.0568 +64896TIP3 H2 4752 3.806 2.509 8.300 0.1674 0.5146 -1.3740 +64897TIP3 OH2 4753 2.868 3.989 15.134 -1.0070 0.2398 -0.6447 +64897TIP3 H1 4754 2.941 3.970 15.075 -1.3672 -2.5607 -0.3364 +64897TIP3 H2 4755 2.790 3.976 15.081 -1.3447 1.7285 -0.5625 +64898TIP3 OH2 4756 8.004 10.890 9.326 0.2049 0.0128 -0.0164 +64898TIP3 H1 4757 8.032 10.824 9.263 -1.8340 0.3006 -1.2938 +64898TIP3 H2 4758 8.076 10.953 9.329 0.0314 0.4719 -2.7789 +64899TIP3 OH2 4759 0.681 9.895 12.006 -0.8958 0.3191 -0.6005 +64899TIP3 H1 4760 0.768 9.878 12.041 -1.6625 -0.3940 1.0846 +64899TIP3 H2 4761 0.672 9.834 11.933 -0.2094 -0.0388 -0.3923 +64900TIP3 OH2 4762 5.691 5.823 8.739 0.3371 -0.4372 -0.1263 +64900TIP3 H1 4763 5.669 5.734 8.710 1.3025 -1.2335 1.4287 +64900TIP3 H2 4764 5.621 5.846 8.800 0.0707 -0.1093 -0.5532 +64901TIP3 OH2 4765 3.491 2.029 9.373 0.3105 -0.1049 -0.3326 +64901TIP3 H1 4766 3.534 2.058 9.292 -0.3287 -0.6738 -0.8959 +64901TIP3 H2 4767 3.556 2.044 9.442 0.4842 1.3524 -0.7959 +64902TIP3 OH2 4768 5.893 7.579 14.005 -0.0414 -0.1864 -0.2344 +64902TIP3 H1 4769 5.907 7.553 13.914 -0.5635 -0.1376 -0.3336 +64902TIP3 H2 4770 5.906 7.498 14.055 -1.5406 -0.6362 -0.5327 +64903TIP3 OH2 4771 8.408 9.423 7.807 0.4749 -0.4810 -0.1206 +64903TIP3 H1 4772 8.316 9.444 7.789 0.8919 1.5997 -0.0707 +64903TIP3 H2 4773 8.420 9.336 7.770 -1.2611 -0.3883 -1.0215 +64904TIP3 OH2 4774 10.319 11.085 15.201 -0.2077 0.6318 -0.3216 +64904TIP3 H1 4775 10.403 11.046 15.179 -0.3917 -1.5934 2.3790 +64904TIP3 H2 4776 10.264 11.069 15.124 1.2869 0.3970 -1.3680 +64905TIP3 OH2 4777 4.163 10.498 8.073 0.1389 0.0072 -0.3635 +64905TIP3 H1 4778 4.077 10.540 8.084 0.5961 1.3849 -1.6458 +64905TIP3 H2 4779 4.174 10.492 7.978 1.1623 -0.8501 -0.2091 +64906TIP3 OH2 4780 8.712 8.272 12.962 0.2995 -0.5915 -0.0667 +64906TIP3 H1 4781 8.676 8.202 13.016 0.3644 -0.7146 -0.1808 +64906TIP3 H2 4782 8.680 8.252 12.873 -0.8558 0.2870 0.1128 +64907TIP3 OH2 4783 9.975 0.266 10.985 0.8658 -0.3977 0.2195 +64907TIP3 H1 4784 9.907 0.300 11.043 1.1107 -0.6503 0.6679 +64907TIP3 H2 4785 10.047 0.244 11.044 0.8181 -1.4253 -0.0855 +64908TIP3 OH2 4786 10.718 9.663 14.398 0.1879 0.0503 -0.1356 +64908TIP3 H1 4787 10.686 9.693 14.483 0.8593 0.3406 0.0239 +64908TIP3 H2 4788 10.761 9.579 14.417 -0.1667 -0.1651 -0.2859 +64909TIP3 OH2 4789 3.951 5.901 12.459 0.2765 -0.2949 -0.1318 +64909TIP3 H1 4790 4.007 5.871 12.530 -1.4290 0.4405 1.6355 +64909TIP3 H2 4791 3.959 5.996 12.460 -0.6563 -0.2020 -0.1028 +64910TIP3 OH2 4792 2.334 1.851 13.667 0.8177 -0.6335 0.2461 +64910TIP3 H1 4793 2.265 1.903 13.625 2.1879 2.4811 1.5726 +64910TIP3 H2 4794 2.409 1.860 13.609 0.6446 -2.7304 -0.3974 +64911TIP3 OH2 4795 10.098 7.618 11.453 -0.0315 0.1238 0.1751 +64911TIP3 H1 4796 10.063 7.530 11.437 0.1116 0.4156 -2.1433 +64911TIP3 H2 4797 10.032 7.677 11.416 0.7749 0.8749 -0.0943 +64912TIP3 OH2 4798 2.251 8.416 14.466 -0.2455 0.2464 -0.2700 +64912TIP3 H1 4799 2.257 8.432 14.560 1.1823 1.7367 -0.5496 +64912TIP3 H2 4800 2.274 8.324 14.456 2.5123 0.7074 0.6892 +64913TIP3 OH2 4801 3.861 9.077 13.477 -0.2727 -0.1042 0.0952 +64913TIP3 H1 4802 3.906 9.094 13.560 1.0394 -2.0806 -0.1382 +64913TIP3 H2 4803 3.794 9.145 13.472 0.5038 0.9097 2.0990 +64914TIP3 OH2 4804 4.644 8.545 12.266 -0.5046 0.1539 -0.1424 +64914TIP3 H1 4805 4.632 8.606 12.339 1.1409 -0.9829 1.1572 +64914TIP3 H2 4806 4.574 8.480 12.277 0.1117 -0.3748 0.8666 +64915TIP3 OH2 4807 10.762 3.505 14.480 -0.1566 0.5072 -0.2609 +64915TIP3 H1 4808 10.798 3.471 14.562 -1.6947 -0.6114 -0.0194 +64915TIP3 H2 4809 10.691 3.564 14.507 -0.2447 0.6444 -0.7776 +64916TIP3 OH2 4810 11.103 6.897 8.925 -0.3462 -0.9090 -0.1282 +64916TIP3 H1 4811 11.192 6.897 8.962 -0.6681 -1.6724 0.6858 +64916TIP3 H2 4812 11.106 6.829 8.857 -0.3073 -0.9489 -0.0874 +64917TIP3 OH2 4813 5.847 7.248 13.566 -0.0678 0.8941 -0.0211 +64917TIP3 H1 4814 5.771 7.239 13.508 1.1334 0.8089 -1.6719 +64917TIP3 H2 4815 5.864 7.159 13.596 0.0088 0.7352 -0.5178 +64918TIP3 OH2 4816 10.211 1.705 14.130 0.0117 -0.3482 0.5287 +64918TIP3 H1 4817 10.135 1.753 14.161 0.0136 0.4780 -0.6930 +64918TIP3 H2 4818 10.178 1.652 14.057 1.1354 2.4157 -2.1720 +64919TIP3 OH2 4819 3.207 7.729 13.811 -0.0831 0.2265 -0.3743 +64919TIP3 H1 4820 3.124 7.697 13.846 0.6618 -0.3589 0.9206 +64919TIP3 H2 4821 3.182 7.777 13.732 -2.0330 2.6339 1.4967 +64920TIP3 OH2 4822 9.127 8.576 13.220 -0.0131 -0.4178 -0.4888 +64920TIP3 H1 4823 9.192 8.608 13.283 -0.6320 0.9896 -0.5295 +64920TIP3 H2 4824 9.140 8.481 13.218 3.3205 -0.0664 -1.9133 +64921TIP3 OH2 4825 0.392 10.061 9.528 0.2139 -0.5461 -0.3519 +64921TIP3 H1 4826 0.382 9.986 9.586 -1.1953 -1.2065 -1.3803 +64921TIP3 H2 4827 0.479 10.051 9.490 0.4645 -1.0409 0.3305 +64922TIP3 OH2 4828 6.336 10.362 11.141 0.7255 -0.6256 -0.0821 +64922TIP3 H1 4829 6.303 10.373 11.230 -0.5275 0.4309 -0.6616 +64922TIP3 H2 4830 6.388 10.281 11.146 -0.0804 -1.0996 1.3826 +64923TIP3 OH2 4831 10.763 11.039 13.714 -0.0349 -0.3330 0.2041 +64923TIP3 H1 4832 10.708 11.042 13.791 0.1697 0.7643 0.3237 +64923TIP3 H2 4833 10.768 10.946 13.691 -0.7178 -0.5868 1.0512 +64924TIP3 OH2 4834 2.966 11.499 12.871 0.4944 -0.1032 -0.5154 +64924TIP3 H1 4835 2.930 11.422 12.915 1.7265 -0.4364 -0.0610 +64924TIP3 H2 4836 2.927 11.574 12.917 -0.7490 -0.4279 -0.9943 +64925TIP3 OH2 4837 11.550 11.083 12.671 0.7379 0.3216 -0.2173 +64925TIP3 H1 4838 11.557 11.144 12.745 -1.2191 -0.2446 0.4920 +64925TIP3 H2 4839 11.632 11.033 12.673 0.3766 -0.3072 2.1728 +64926TIP3 OH2 4840 0.986 4.390 14.108 0.2575 0.2186 0.7828 +64926TIP3 H1 4841 0.894 4.372 14.088 0.2049 -0.3081 1.4739 +64926TIP3 H2 4842 0.986 4.482 14.136 -0.3802 -0.2719 2.5507 +64927TIP3 OH2 4843 0.925 9.540 8.296 -0.2392 -0.0499 0.0729 +64927TIP3 H1 4844 0.984 9.612 8.318 -0.2081 -0.4793 1.5078 +64927TIP3 H2 4845 0.873 9.573 8.223 0.1653 1.2139 0.3311 +64928TIP3 OH2 4846 4.853 0.827 14.378 -0.2954 0.1286 0.6579 +64928TIP3 H1 4847 4.830 0.734 14.366 1.4076 -0.1997 -0.5065 +64928TIP3 H2 4848 4.912 0.846 14.305 -0.9480 2.2712 0.6252 +64929TIP3 OH2 4849 8.271 5.372 10.960 0.1523 0.9303 0.3719 +64929TIP3 H1 4850 8.326 5.325 10.898 -0.6063 -0.0154 0.3863 +64929TIP3 H2 4851 8.328 5.389 11.035 0.6694 0.7917 0.0146 +64930TIP3 OH2 4852 6.415 9.979 7.228 -0.0485 -0.0808 -0.4710 +64930TIP3 H1 4853 6.392 9.936 7.145 -2.3354 -1.1582 0.6194 +64930TIP3 H2 4854 6.451 10.063 7.203 0.7393 -0.9870 -2.5944 +64931TIP3 OH2 4855 5.288 4.829 9.925 -0.2144 -0.3052 -0.2266 +64931TIP3 H1 4856 5.363 4.880 9.895 -0.6179 0.9916 0.8799 +64931TIP3 H2 4857 5.323 4.743 9.946 0.9362 0.2514 0.1792 +64932TIP3 OH2 4858 11.483 1.156 9.279 0.6041 0.4228 0.2165 +64932TIP3 H1 4859 11.497 1.203 9.361 0.7689 -1.4742 1.3562 +64932TIP3 H2 4860 11.570 1.124 9.255 1.1194 3.2662 -2.3064 +64933TIP3 OH2 4861 1.804 3.352 8.967 -0.6849 -0.6188 -0.0151 +64933TIP3 H1 4862 1.761 3.392 9.043 0.0020 -0.4879 0.3071 +64933TIP3 H2 4863 1.802 3.420 8.899 -1.8041 -0.9239 -0.3202 +64934TIP3 OH2 4864 1.247 10.147 13.257 0.1656 0.1130 -0.2002 +64934TIP3 H1 4865 1.294 10.196 13.325 1.4224 -3.5258 1.8973 +64934TIP3 H2 4866 1.310 10.139 13.186 1.3147 -1.2114 0.8864 +64935TIP3 OH2 4867 2.111 8.664 10.781 0.5082 0.2543 -0.1557 +64935TIP3 H1 4868 2.032 8.636 10.827 1.6142 -0.2789 1.5375 +64935TIP3 H2 4869 2.167 8.586 10.781 1.0257 0.6063 -1.3625 +64936TIP3 OH2 4870 2.349 1.904 12.074 -0.4938 0.1495 -0.0681 +64936TIP3 H1 4871 2.265 1.862 12.093 0.2683 -1.2578 0.3302 +64936TIP3 H2 4872 2.326 1.992 12.042 -2.0680 0.1231 0.9180 +64937TIP3 OH2 4873 2.278 0.151 14.680 0.3495 0.1783 -0.3539 +64937TIP3 H1 4874 2.223 0.098 14.739 -0.3201 0.2574 -0.8933 +64937TIP3 H2 4875 2.366 0.116 14.693 0.0876 -0.3524 0.0944 +64938TIP3 OH2 4876 3.698 6.269 10.406 0.4538 0.3676 0.0369 +64938TIP3 H1 4877 3.760 6.314 10.463 2.1429 -1.1562 -0.5192 +64938TIP3 H2 4878 3.745 6.258 10.323 -0.0024 -2.0642 0.0299 +64939TIP3 OH2 4879 1.170 3.627 9.490 -0.2862 -0.1856 0.3831 +64939TIP3 H1 4880 1.184 3.611 9.397 2.3803 -0.8055 0.8032 +64939TIP3 H2 4881 1.160 3.722 9.496 0.1462 -0.0715 -0.4858 +64940TIP3 OH2 4882 1.338 0.596 14.502 -0.1409 -0.1275 0.0796 +64940TIP3 H1 4883 1.425 0.560 14.484 0.4187 0.9235 0.5973 +64940TIP3 H2 4884 1.314 0.562 14.588 -0.1786 -0.3074 -0.0033 +64941TIP3 OH2 4885 0.260 1.212 11.387 -0.5719 -0.2182 -0.4651 +64941TIP3 H1 4886 0.302 1.200 11.302 -1.3117 -3.5198 -0.4882 +64941TIP3 H2 4887 0.322 1.174 11.449 -0.9457 0.3015 0.2357 +64942TIP3 OH2 4888 9.685 1.197 11.480 0.3714 -0.2532 -0.8497 +64942TIP3 H1 4889 9.704 1.103 11.486 0.6987 -0.1383 -0.0808 +64942TIP3 H2 4890 9.770 1.239 11.483 0.1915 0.0982 -0.7148 +64943TIP3 OH2 4891 3.084 9.107 8.326 -0.2396 0.2109 -0.4141 +64943TIP3 H1 4892 3.058 9.136 8.414 1.3889 0.3623 0.0491 +64943TIP3 H2 4893 3.027 9.032 8.308 -0.7412 0.3028 0.6807 +64944TIP3 OH2 4894 2.724 0.026 12.024 -0.0329 0.3217 0.3344 +64944TIP3 H1 4895 2.712 0.028 11.929 -0.6279 -0.9737 0.3603 +64944TIP3 H2 4896 2.728 0.118 12.050 -0.3080 0.6955 -0.8829 +64945TIP3 OH2 4897 0.208 3.866 11.861 -0.3988 -0.0607 -1.0399 +64945TIP3 H1 4898 0.213 3.772 11.875 -2.9115 -0.1698 -0.3942 +64945TIP3 H2 4899 0.136 3.895 11.917 1.2892 2.5337 -0.0303 +64946TIP3 OH2 4900 2.801 4.903 13.590 0.2184 -0.0161 0.8272 +64946TIP3 H1 4901 2.746 4.861 13.656 -1.6340 -2.4583 -1.9807 +64946TIP3 H2 4902 2.875 4.842 13.579 -0.7684 -0.9929 -0.9401 +64947TIP3 OH2 4903 3.806 4.875 13.404 0.4416 0.4179 0.7356 +64947TIP3 H1 4904 3.897 4.867 13.376 1.3000 0.0065 3.4020 +64947TIP3 H2 4905 3.777 4.785 13.418 -0.8049 0.4648 -1.1091 +64948TIP3 OH2 4906 9.900 1.957 11.622 0.0098 -0.1693 -0.3531 +64948TIP3 H1 4907 9.882 2.016 11.695 -1.7753 -1.3181 0.1897 +64948TIP3 H2 4908 9.849 1.993 11.549 1.0069 0.4153 -0.7806 +64949TIP3 OH2 4909 8.744 3.938 8.458 -0.1035 0.3426 -0.8824 +64949TIP3 H1 4910 8.765 4.031 8.460 0.1637 0.2722 0.1385 +64949TIP3 H2 4911 8.824 3.896 8.427 -0.0646 0.4028 -0.8628 +64950TIP3 OH2 4912 0.680 7.471 10.053 0.2239 -0.1215 0.2400 +64950TIP3 H1 4913 0.589 7.443 10.059 -0.2186 1.3309 0.5617 +64950TIP3 H2 4914 0.716 7.454 10.140 0.1780 -0.3724 0.2127 +64951TIP3 OH2 4915 10.025 0.979 14.518 0.2211 0.5529 0.6070 +64951TIP3 H1 4916 9.986 0.950 14.435 -2.3096 -1.6307 2.3874 +64951TIP3 H2 4917 9.982 1.063 14.536 -2.2932 -0.8136 1.4886 +64952TIP3 OH2 4918 1.572 1.156 11.972 -0.2863 -0.0508 -0.0235 +64952TIP3 H1 4919 1.626 1.080 11.954 1.3763 1.3787 -1.4624 +64952TIP3 H2 4920 1.535 1.140 12.059 -0.4101 -2.6723 -0.4942 +64953TIP3 OH2 4921 0.648 8.061 8.901 1.2203 0.0592 -0.4108 +64953TIP3 H1 4922 0.598 8.119 8.958 -0.2643 -0.7968 -0.7783 +64953TIP3 H2 4923 0.687 7.996 8.960 2.4300 1.0693 -0.0597 +64954TIP3 OH2 4924 5.984 10.896 11.660 -0.4316 -0.0108 0.2638 +64954TIP3 H1 4925 5.972 10.810 11.700 -0.7175 -0.3659 -0.5671 +64954TIP3 H2 4926 5.948 10.887 11.572 2.8497 -0.1550 -1.2252 +64955TIP3 OH2 4927 3.573 6.596 13.480 -0.1535 0.1184 -0.1030 +64955TIP3 H1 4928 3.648 6.614 13.537 -0.2099 1.3617 -0.3862 +64955TIP3 H2 4929 3.612 6.582 13.394 -0.0173 -2.3430 0.2880 +64956TIP3 OH2 4930 3.229 6.641 14.576 -0.2265 0.2510 -0.4021 +64956TIP3 H1 4931 3.264 6.679 14.495 -0.7060 2.4531 0.3620 +64956TIP3 H2 4932 3.304 6.596 14.614 0.1777 -0.2585 -1.7153 +64957TIP3 OH2 4933 4.984 7.225 14.929 0.6706 0.7732 -0.1562 +64957TIP3 H1 4934 4.889 7.229 14.943 0.5275 -2.3345 0.4544 +64957TIP3 H2 4935 5.021 7.278 14.999 -0.5662 -2.1135 2.9768 +64958TIP3 OH2 4936 5.145 8.117 10.844 0.6698 -0.2181 -0.1989 +64958TIP3 H1 4937 5.096 8.085 10.920 0.4832 -0.8293 -0.5726 +64958TIP3 H2 4938 5.224 8.155 10.882 0.3136 0.0063 0.3454 +64959TIP3 OH2 4939 4.283 10.275 14.582 0.3326 0.3556 0.2716 +64959TIP3 H1 4940 4.346 10.217 14.625 0.3858 -0.1537 -0.4622 +64959TIP3 H2 4941 4.334 10.320 14.515 -0.1990 -0.5331 -0.7549 +64960TIP3 OH2 4942 0.976 11.354 10.542 -0.2461 0.0079 0.4203 +64960TIP3 H1 4943 1.030 11.362 10.621 -1.5757 -0.7441 1.4332 +64960TIP3 H2 4944 1.038 11.325 10.475 1.2198 2.0820 0.7679 +64961TIP3 OH2 4945 0.548 8.000 13.696 0.0498 0.4553 0.1958 +64961TIP3 H1 4946 0.480 8.065 13.716 1.5624 2.4398 -0.7216 +64961TIP3 H2 4947 0.624 8.029 13.746 0.4796 -1.2874 0.6182 +64962TIP3 OH2 4948 3.315 4.065 12.224 0.5901 0.7257 -0.0037 +64962TIP3 H1 4949 3.258 4.037 12.296 0.6100 -0.1584 -0.3174 +64962TIP3 H2 4950 3.272 4.033 12.145 1.3495 0.3305 -0.2673 +64963TIP3 OH2 4951 0.314 4.686 13.472 -0.1834 0.1237 0.2116 +64963TIP3 H1 4952 0.261 4.748 13.522 1.7273 3.3075 -1.4184 +64963TIP3 H2 4953 0.263 4.670 13.392 -0.4037 0.0963 0.3568 +64964TIP3 OH2 4954 2.082 4.093 13.835 -0.0328 -0.7806 0.7130 +64964TIP3 H1 4955 2.081 3.998 13.827 -2.2349 -0.6860 -1.0715 +64964TIP3 H2 4956 2.154 4.121 13.779 0.3712 -1.3728 0.9307 +64965TIP3 OH2 4957 8.792 3.972 12.431 -0.0576 -0.6693 -0.6106 +64965TIP3 H1 4958 8.879 3.973 12.471 -0.0009 -0.9091 -0.7261 +64965TIP3 H2 4959 8.783 4.058 12.391 -0.4566 -0.0983 0.6523 +64966TIP3 OH2 4960 3.620 1.314 11.686 0.3570 -0.3907 -0.7812 +64966TIP3 H1 4961 3.545 1.343 11.739 2.0448 1.2618 0.8927 +64966TIP3 H2 4962 3.593 1.329 11.596 -0.2065 3.6426 -0.1721 +64967TIP3 OH2 4963 5.388 7.916 14.608 0.2183 -0.0255 0.0508 +64967TIP3 H1 4964 5.329 7.991 14.602 2.6025 1.9147 -0.6090 +64967TIP3 H2 4965 5.374 7.881 14.696 -0.7420 1.3783 0.4756 +64968TIP3 OH2 4966 2.512 10.444 13.690 0.0246 0.2366 -0.1951 +64968TIP3 H1 4967 2.534 10.353 13.713 -0.3909 0.2845 0.4315 +64968TIP3 H2 4968 2.583 10.496 13.727 0.0757 0.1983 -0.2377 +64969TIP3 OH2 4969 1.850 6.311 12.671 0.4328 0.1698 0.1813 +64969TIP3 H1 4970 1.928 6.267 12.637 0.3749 1.1805 -1.3314 +64969TIP3 H2 4971 1.848 6.396 12.627 -0.2819 1.1021 1.9097 +64970TIP3 OH2 4972 1.729 0.960 8.915 0.0289 -0.0490 0.8089 +64970TIP3 H1 4973 1.699 0.934 9.001 0.9992 1.8188 1.7878 +64970TIP3 H2 4974 1.817 0.923 8.908 -0.5637 -1.3833 -0.0108 +64971TIP3 OH2 4975 7.411 8.456 9.344 0.1069 1.1622 0.1236 +64971TIP3 H1 4976 7.485 8.395 9.341 -0.3631 0.6229 -0.7816 +64971TIP3 H2 4977 7.420 8.499 9.429 0.5108 -0.0842 0.7422 +64972TIP3 OH2 4978 8.831 10.942 10.427 -0.1712 0.3980 -0.5261 +64972TIP3 H1 4979 8.765 11.005 10.456 -2.1922 -1.2937 -1.1332 +64972TIP3 H2 4980 8.894 10.938 10.498 -1.2474 1.4133 0.5262 +64973TIP3 OH2 4981 0.947 5.293 14.136 -0.2765 -0.2436 0.6402 +64973TIP3 H1 4982 0.879 5.307 14.203 -1.2286 -0.2403 -0.3022 +64973TIP3 H2 4983 0.965 5.199 14.142 -1.2224 -0.4760 0.1241 +64974TIP3 OH2 4984 4.581 11.258 14.771 0.1148 0.5087 -0.2185 +64974TIP3 H1 4985 4.616 11.169 14.775 -1.2229 -0.0878 -0.9615 +64974TIP3 H2 4986 4.639 11.309 14.826 1.5544 -0.6104 -0.6233 +64975TIP3 OH2 4987 0.968 1.898 10.945 -0.3082 0.2827 0.2669 +64975TIP3 H1 4988 1.051 1.937 10.917 0.0231 -0.6443 -0.0749 +64975TIP3 H2 4989 0.911 1.903 10.869 -0.2076 -0.0431 0.1674 +64976TIP3 OH2 4990 2.624 9.000 12.754 0.4487 0.0256 1.3309 +64976TIP3 H1 4991 2.633 9.002 12.849 -0.6998 -0.1549 1.4638 +64976TIP3 H2 4992 2.702 8.954 12.724 0.2884 -0.9127 2.2797 +64977TIP3 OH2 4993 4.258 8.006 12.470 -0.1901 -0.5337 -0.4047 +64977TIP3 H1 4994 4.335 7.949 12.476 -0.6334 -1.3323 -1.8182 +64977TIP3 H2 4995 4.294 8.092 12.448 0.3778 -0.5870 0.2574 +64978TIP3 OH2 4996 11.316 5.792 13.943 -0.1906 -0.3598 0.2399 +64978TIP3 H1 4997 11.323 5.789 13.847 0.2607 -0.6837 0.2824 +64978TIP3 H2 4998 11.227 5.762 13.960 -0.8093 1.1417 -0.1479 +64979TIP3 OH2 4999 9.649 5.053 12.861 0.1236 -0.3584 0.1058 +64979TIP3 H1 5000 9.743 5.034 12.861 -0.0878 -1.6051 -1.1879 +64979TIP3 H2 5001 9.639 5.122 12.796 -0.0728 -1.7790 -1.4489 +64980TIP3 OH2 5002 8.195 3.125 14.543 -0.1104 -0.2317 0.0414 +64980TIP3 H1 5003 8.228 3.078 14.620 0.4251 -0.2471 -0.1911 +64980TIP3 H2 5004 8.167 3.210 14.577 -0.5252 -0.4920 0.3650 +64981TIP3 OH2 5005 1.942 2.533 14.500 -0.0806 -0.7122 -0.0421 +64981TIP3 H1 5006 1.891 2.515 14.580 1.2434 -2.1684 0.5357 +64981TIP3 H2 5007 1.925 2.457 14.444 -1.2507 0.4541 -1.3241 +64982TIP3 OH2 5008 4.800 7.560 13.879 0.0317 -0.4963 -0.0510 +64982TIP3 H1 5009 4.841 7.561 13.793 -1.2829 -0.7870 -0.7164 +64982TIP3 H2 5010 4.782 7.652 13.898 1.8168 -0.2683 0.6915 +64983TIP3 OH2 5011 7.226 10.662 9.277 0.3826 0.0906 -0.2046 +64983TIP3 H1 5012 7.291 10.591 9.281 1.5460 1.0691 -1.1094 +64983TIP3 H2 5013 7.220 10.683 9.184 0.6348 1.6844 0.1206 +64984TIP3 OH2 5014 4.414 0.775 11.169 0.4435 0.2589 0.2269 +64984TIP3 H1 5015 4.507 0.755 11.166 0.3413 -0.4588 1.3053 +64984TIP3 H2 5016 4.374 0.697 11.207 -0.6259 0.4880 -0.3734 +64985TIP3 OH2 5017 7.666 4.173 11.607 0.2950 -0.0966 -0.1267 +64985TIP3 H1 5018 7.678 4.266 11.625 -0.4166 -0.2042 0.9937 +64985TIP3 H2 5019 7.754 4.136 11.613 0.6709 0.5705 -1.1481 +64986TIP3 OH2 5020 10.854 9.313 7.434 0.2063 0.0861 -0.3674 +64986TIP3 H1 5021 10.932 9.289 7.483 0.5378 -0.1505 -1.0061 +64986TIP3 H2 5022 10.857 9.408 7.428 -0.2520 0.1845 0.7518 +64987TIP3 OH2 5023 2.145 7.390 7.897 0.1601 -0.2242 0.7271 +64987TIP3 H1 5024 2.185 7.387 7.810 -1.3894 -0.1320 -0.0242 +64987TIP3 H2 5025 2.098 7.474 7.899 -1.0422 -0.8817 1.0734 +64988TIP3 OH2 5026 3.133 11.485 10.134 0.1795 0.0462 0.9494 +64988TIP3 H1 5027 3.163 11.525 10.216 2.3312 1.7422 -0.5519 +64988TIP3 H2 5028 3.082 11.554 10.092 0.7001 -0.1185 0.0273 +64989TIP3 OH2 5029 5.528 4.434 13.220 -0.5237 -0.2856 0.0701 +64989TIP3 H1 5030 5.436 4.458 13.231 -0.8206 -0.4466 -1.7488 +64989TIP3 H2 5031 5.562 4.426 13.309 -2.1313 0.2892 0.7645 +64990TIP3 OH2 5032 1.545 8.528 13.585 -0.8139 0.1839 0.2712 +64990TIP3 H1 5033 1.565 8.453 13.528 -0.0619 0.5492 0.0405 +64990TIP3 H2 5034 1.484 8.581 13.533 -4.5575 -2.1044 1.8686 +64991TIP3 OH2 5035 1.762 0.062 12.295 0.1608 -0.6800 -0.3386 +64991TIP3 H1 5036 1.801 -0.024 12.307 0.2940 -0.6022 -0.2055 +64991TIP3 H2 5037 1.803 0.096 12.215 -1.0398 -1.3734 -1.2842 +64992TIP3 OH2 5038 1.007 0.931 12.368 0.0048 -0.0191 -0.1324 +64992TIP3 H1 5039 1.008 0.944 12.273 0.6553 0.4354 -0.0690 +64992TIP3 H2 5040 0.925 0.885 12.385 -0.9196 1.3328 -0.7376 +64993TIP3 OH2 5041 9.053 10.678 12.814 0.3791 0.7687 0.0538 +64993TIP3 H1 5042 9.060 10.692 12.720 0.9572 1.1606 0.1499 +64993TIP3 H2 5043 9.143 10.681 12.846 0.1821 0.7181 0.6318 +64994TIP3 OH2 5044 5.348 3.455 13.343 -0.1094 0.0501 0.3469 +64994TIP3 H1 5045 5.298 3.375 13.329 -0.4231 0.1282 1.0048 +64994TIP3 H2 5046 5.394 3.441 13.426 0.4774 0.2238 0.0581 +64995TIP3 OH2 5047 3.649 8.003 12.714 -0.1345 -0.0136 0.4547 +64995TIP3 H1 5048 3.614 7.916 12.734 -0.3839 0.6092 3.0339 +64995TIP3 H2 5049 3.589 8.039 12.649 -0.2942 -1.5517 -0.3086 +64996TIP3 OH2 5050 0.660 9.886 14.181 -0.3174 0.6841 0.0565 +64996TIP3 H1 5051 0.658 9.837 14.098 -0.4009 -0.7839 0.8848 +64996TIP3 H2 5052 0.752 9.882 14.208 -0.3319 0.9653 0.1422 +64997TIP3 OH2 5053 4.309 4.167 14.770 -0.0376 0.2674 -0.0748 +64997TIP3 H1 5054 4.235 4.180 14.712 0.5721 -0.4150 -1.0315 +64997TIP3 H2 5055 4.382 4.210 14.726 1.0000 -2.4007 -1.1015 +64998TIP3 OH2 5056 11.101 1.657 13.838 -0.1471 0.1277 -0.0767 +64998TIP3 H1 5057 11.018 1.698 13.861 0.0668 0.5321 -0.0244 +64998TIP3 H2 5058 11.164 1.729 13.836 0.4106 -0.3178 0.8829 +64999TIP3 OH2 5059 0.780 2.362 8.026 -0.2416 -0.4570 -0.3873 +64999TIP3 H1 5060 0.697 2.328 8.060 -0.1381 0.5997 0.9783 +64999TIP3 H2 5061 0.756 2.440 7.976 -0.3861 -1.9536 -2.8453 +65000TIP3 OH2 5062 8.680 6.954 12.650 -0.5304 0.4898 0.5494 +65000TIP3 H1 5063 8.590 6.976 12.675 -0.8779 -1.4466 1.1958 +65000TIP3 H2 5064 8.674 6.932 12.557 -1.0049 -0.8651 0.8806 +65001TIP3 OH2 5065 7.029 7.810 14.099 0.4052 0.4464 0.1595 +65001TIP3 H1 5066 6.978 7.768 14.030 0.1552 1.3383 -0.2165 +65001TIP3 H2 5067 7.106 7.753 14.110 0.2078 0.0331 -0.5116 +65002TIP3 OH2 5068 5.830 10.215 11.590 0.1347 0.2813 -0.1880 +65002TIP3 H1 5069 5.790 10.276 11.653 -2.6087 0.3801 -1.8660 +65002TIP3 H2 5070 5.805 10.128 11.621 0.0350 0.2601 -0.3252 +65003TIP3 OH2 5071 0.973 8.045 9.258 0.0886 0.1865 0.1724 +65003TIP3 H1 5072 1.035 8.118 9.260 -0.0163 0.3350 -0.9996 +65003TIP3 H2 5073 0.942 8.036 9.348 0.5646 1.1876 0.4437 +65004TIP3 OH2 5074 1.654 9.316 8.194 -0.0866 -0.4149 0.6496 +65004TIP3 H1 5075 1.585 9.284 8.136 -1.0349 0.5934 1.1845 +65004TIP3 H2 5076 1.627 9.405 8.218 1.8811 0.3969 0.1194 +65005TIP3 OH2 5077 3.769 2.712 12.211 0.3143 -0.1298 0.4806 +65005TIP3 H1 5078 3.759 2.771 12.136 0.5804 0.1411 0.6587 +65005TIP3 H2 5079 3.804 2.767 12.281 -2.1996 0.2209 1.5690 +65006TIP3 OH2 5080 7.026 6.067 12.681 0.0579 -0.5929 0.4087 +65006TIP3 H1 5081 7.005 6.043 12.592 1.4134 -3.0443 0.6710 +65006TIP3 H2 5082 6.951 6.038 12.733 -0.7384 0.8517 0.1154 +65007TIP3 OH2 5083 9.265 8.699 7.882 0.1638 -0.0360 0.2902 +65007TIP3 H1 5084 9.253 8.635 7.813 -0.9448 0.5078 -0.0473 +65007TIP3 H2 5085 9.199 8.676 7.948 -1.9374 2.1095 -0.9027 +65008TIP3 OH2 5086 3.527 5.271 9.320 -0.2533 -0.5750 -0.2986 +65008TIP3 H1 5087 3.434 5.269 9.297 -0.2329 -0.6556 -0.3735 +65008TIP3 H2 5088 3.553 5.362 9.304 -0.3124 -0.5581 -0.3024 +65009TIP3 OH2 5089 10.795 6.392 14.838 -0.0301 -0.5650 -0.4729 +65009TIP3 H1 5090 10.807 6.307 14.880 -0.3005 -0.1826 0.3915 +65009TIP3 H2 5091 10.876 6.406 14.788 0.6378 -0.6794 0.5544 +65010TIP3 OH2 5092 5.581 10.624 15.241 -0.4718 -0.5902 0.1489 +65010TIP3 H1 5093 5.651 10.584 15.293 -0.6513 -1.0990 0.0040 +65010TIP3 H2 5094 5.615 10.710 15.216 -1.3195 0.8030 3.2713 +65011TIP3 OH2 5095 10.384 5.603 12.763 -0.3849 0.2126 0.3923 +65011TIP3 H1 5096 10.393 5.522 12.712 -2.1164 1.3703 -1.9504 +65011TIP3 H2 5097 10.469 5.645 12.756 -0.4761 0.2049 -1.4707 +65012TIP3 OH2 5098 1.583 2.319 10.940 0.2970 0.1160 -0.4287 +65012TIP3 H1 5099 1.642 2.245 10.953 1.1293 1.0228 1.3394 +65012TIP3 H2 5100 1.548 2.337 11.027 -1.3546 0.6351 -1.1595 +65013TIP3 OH2 5101 4.555 10.961 12.730 -0.0503 0.4661 -0.3089 +65013TIP3 H1 5102 4.486 11.019 12.764 0.3546 2.3400 -2.4066 +65013TIP3 H2 5103 4.551 10.974 12.635 2.2502 -0.4841 -0.5890 +65014TIP3 OH2 5104 10.822 6.232 8.753 0.3980 0.2823 0.3177 +65014TIP3 H1 5105 10.904 6.280 8.751 0.7262 -0.2814 0.1155 +65014TIP3 H2 5106 10.846 6.142 8.732 -0.1288 -0.0901 1.2499 +65015TIP3 OH2 5107 4.497 5.870 10.395 -0.7293 0.3719 -0.6486 +65015TIP3 H1 5108 4.493 5.855 10.301 -1.9436 -0.3415 -0.5143 +65015TIP3 H2 5109 4.589 5.886 10.414 -0.4504 0.3483 -1.9288 +65016TIP3 OH2 5110 0.287 9.356 9.309 -0.3139 -0.7252 0.1249 +65016TIP3 H1 5111 0.289 9.365 9.213 -0.4406 -3.0191 -0.1610 +65016TIP3 H2 5112 0.233 9.278 9.324 -2.0214 0.7555 2.2163 +65017TIP3 OH2 5113 10.769 4.112 11.804 -0.5271 0.4702 0.1422 +65017TIP3 H1 5114 10.697 4.174 11.791 0.1260 0.7719 -2.5144 +65017TIP3 H2 5115 10.848 4.165 11.798 0.0006 -0.3531 -0.3641 +65018TIP3 OH2 5116 10.452 2.371 14.673 0.3876 0.0372 0.0725 +65018TIP3 H1 5117 10.494 2.323 14.745 0.8202 1.0571 0.5355 +65018TIP3 H2 5118 10.525 2.396 14.616 0.1576 0.0527 -0.2146 +65019TIP3 OH2 5119 3.647 6.445 13.249 0.0731 0.3982 -0.1123 +65019TIP3 H1 5120 3.673 6.516 13.191 -2.0413 1.0664 -0.3328 +65019TIP3 H2 5121 3.651 6.366 13.195 -1.3233 0.9304 -1.0426 +65020TIP3 OH2 5122 1.706 9.900 15.037 -0.2311 -0.8684 0.2433 +65020TIP3 H1 5123 1.611 9.900 15.026 -0.1427 -0.5790 -0.5682 +65020TIP3 H2 5124 1.740 9.885 14.949 0.4701 -1.5472 0.6226 +65021TIP3 OH2 5125 4.243 2.557 8.949 0.0110 0.1692 -0.2322 +65021TIP3 H1 5126 4.219 2.468 8.974 -4.0523 1.1058 -0.1119 +65021TIP3 H2 5127 4.246 2.606 9.031 1.8204 0.2959 -0.3322 +65022TIP3 OH2 5128 8.293 0.673 12.805 0.3715 0.1099 -0.5602 +65022TIP3 H1 5129 8.372 0.696 12.855 -1.1184 0.1834 1.9390 +65022TIP3 H2 5130 8.294 0.577 12.801 0.5943 0.1088 -0.4914 +65023TIP3 OH2 5131 3.582 5.261 11.806 -0.6769 0.2409 -0.4695 +65023TIP3 H1 5132 3.600 5.240 11.898 -1.3157 -0.4159 -0.4790 +65023TIP3 H2 5133 3.618 5.348 11.794 1.3998 -0.5382 -0.2093 +65024TIP3 OH2 5134 2.281 1.887 10.032 0.1258 -0.3541 -0.0981 +65024TIP3 H1 5135 2.247 1.798 10.018 -1.1392 0.3127 -1.5265 +65024TIP3 H2 5136 2.244 1.913 10.117 -1.8165 -0.2088 -0.9236 +65025TIP3 OH2 5137 9.288 2.262 13.654 -0.0408 0.4511 -0.0612 +65025TIP3 H1 5138 9.288 2.266 13.750 -1.4888 -1.7374 0.1093 +65025TIP3 H2 5139 9.378 2.242 13.630 -0.1565 -1.8206 1.1110 +65026TIP3 OH2 5140 9.771 11.547 7.720 -0.2621 -0.1035 0.5615 +65026TIP3 H1 5141 9.750 11.514 7.808 0.3518 -0.8562 0.4342 +65026TIP3 H2 5142 9.849 11.498 7.694 -1.9562 -1.9229 -1.5223 +65027TIP3 OH2 5143 2.432 8.383 7.965 0.2972 0.3137 -0.1155 +65027TIP3 H1 5144 2.352 8.432 7.985 -0.2264 -0.7167 0.3897 +65027TIP3 H2 5145 2.420 8.354 7.874 0.6103 1.1054 -0.4172 +65028TIP3 OH2 5146 7.513 3.803 12.548 -0.1458 -0.1965 -0.1071 +65028TIP3 H1 5147 7.458 3.805 12.626 0.9148 -1.6104 0.7186 +65028TIP3 H2 5148 7.568 3.726 12.559 1.2677 0.5694 -1.4139 +65029TIP3 OH2 5149 10.322 9.852 7.178 0.2987 -0.3951 -0.2887 +65029TIP3 H1 5150 10.377 9.898 7.241 0.2411 -0.5237 -0.1415 +65029TIP3 H2 5151 10.253 9.915 7.156 -0.4186 -0.7749 0.7589 +65030TIP3 OH2 5152 3.603 1.232 10.627 0.3686 -0.2181 -0.1598 +65030TIP3 H1 5153 3.608 1.328 10.632 -1.1368 -0.0824 -0.7682 +65030TIP3 H2 5154 3.609 1.203 10.718 0.8673 0.4422 0.0327 +65031TIP3 OH2 5155 3.189 5.541 12.655 -0.0583 -0.3988 -0.1281 +65031TIP3 H1 5156 3.147 5.514 12.573 0.8627 0.4245 -0.9039 +65031TIP3 H2 5157 3.142 5.620 12.681 -0.8941 -1.1191 0.6076 +65032TIP3 OH2 5158 8.483 2.354 9.690 0.1830 0.0612 -0.2744 +65032TIP3 H1 5159 8.504 2.447 9.693 1.1446 -0.1737 0.9709 +65032TIP3 H2 5160 8.509 2.320 9.775 0.0548 -1.4021 -0.7840 +65033TIP3 OH2 5161 5.885 9.379 9.629 0.1401 0.2110 -0.3231 +65033TIP3 H1 5162 5.805 9.340 9.662 0.2267 -0.1962 -0.5880 +65033TIP3 H2 5163 5.857 9.461 9.588 -0.0192 0.5090 0.3777 +65034TIP3 OH2 5164 9.636 8.672 11.489 0.9078 -0.8019 -0.2269 +65034TIP3 H1 5165 9.715 8.684 11.436 1.2838 -0.9383 0.2972 +65034TIP3 H2 5166 9.649 8.588 11.533 1.3828 0.0577 1.3769 +65035TIP3 OH2 5167 9.016 0.957 11.485 -0.0132 0.0671 0.2905 +65035TIP3 H1 5168 9.045 0.987 11.399 1.4442 0.5212 0.9065 +65035TIP3 H2 5169 9.049 0.867 11.492 -0.4458 -0.1004 0.2467 +65036TIP3 OH2 5170 8.639 5.487 11.471 0.3175 -0.1510 -0.7718 +65036TIP3 H1 5171 8.651 5.551 11.400 1.1797 0.1264 -0.3912 +65036TIP3 H2 5172 8.727 5.470 11.503 -0.1036 0.2707 0.7000 +65037TIP3 OH2 5173 3.705 4.582 14.305 -0.3810 -0.4639 -0.0715 +65037TIP3 H1 5174 3.683 4.590 14.212 0.2347 -0.7136 -0.2505 +65037TIP3 H2 5175 3.633 4.532 14.343 -0.6103 -0.4088 -0.4291 +65038TIP3 OH2 5176 3.500 8.386 14.236 -0.0990 0.0746 0.7900 +65038TIP3 H1 5177 3.410 8.373 14.206 0.5089 0.3389 -1.3312 +65038TIP3 H2 5178 3.514 8.481 14.227 0.5373 -0.0305 0.6504 +65039TIP3 OH2 5179 2.421 0.522 10.590 -0.2834 0.7823 0.4974 +65039TIP3 H1 5180 2.447 0.557 10.676 -0.2301 0.9346 0.4187 +65039TIP3 H2 5181 2.345 0.467 10.609 0.3114 0.0412 0.7855 +65040TIP3 OH2 5182 4.525 7.238 14.899 -0.0396 0.2204 0.5747 +65040TIP3 H1 5183 4.430 7.230 14.905 -0.1657 1.1657 0.0404 +65040TIP3 H2 5184 4.552 7.164 14.845 -0.4864 0.0378 0.5946 +65041TIP3 OH2 5185 4.692 1.922 15.175 -0.0031 -0.8169 0.3528 +65041TIP3 H1 5186 4.666 1.851 15.235 -0.2959 -0.4429 0.6754 +65041TIP3 H2 5187 4.655 2.001 15.214 0.4973 -0.4537 0.1073 +65042TIP3 OH2 5188 5.252 0.535 14.217 -0.1410 0.1904 -0.6190 +65042TIP3 H1 5189 5.290 0.563 14.133 -0.2642 2.3789 -0.0157 +65042TIP3 H2 5190 5.307 0.577 14.283 -1.5188 0.5821 0.3328 +65043TIP3 OH2 5191 2.398 2.043 9.275 -0.5468 0.8179 -0.7566 +65043TIP3 H1 5192 2.307 2.015 9.283 0.1823 -1.1240 2.4037 +65043TIP3 H2 5193 2.393 2.126 9.229 -3.5232 -0.9702 -4.2159 +65044TIP3 OH2 5194 8.739 0.910 8.414 -0.0827 -0.2820 0.2238 +65044TIP3 H1 5195 8.788 0.990 8.436 -0.0499 -0.6179 1.4668 +65044TIP3 H2 5196 8.649 0.929 8.441 -0.3182 -0.2550 -0.5582 +65045TIP3 OH2 5197 2.638 9.114 13.918 -0.0970 -0.8511 0.7313 +65045TIP3 H1 5198 2.715 9.065 13.890 1.7953 1.4602 1.5399 +65045TIP3 H2 5199 2.661 9.148 14.005 -1.3492 1.1977 0.3396 +65046TIP3 OH2 5200 5.761 3.916 13.781 0.0110 0.0874 -0.3696 +65046TIP3 H1 5201 5.721 3.837 13.745 -1.3861 1.6108 -2.3884 +65046TIP3 H2 5202 5.690 3.958 13.831 0.6009 0.3015 0.3069 +65047TIP3 OH2 5203 0.547 7.706 10.625 0.2754 -0.1129 -0.4609 +65047TIP3 H1 5204 0.509 7.641 10.683 0.5267 0.1659 0.0207 +65047TIP3 H2 5205 0.636 7.719 10.659 0.4327 0.0338 -0.9214 +65048TIP3 OH2 5206 7.024 7.464 12.309 0.2148 -0.1165 0.5479 +65048TIP3 H1 5207 7.007 7.496 12.398 0.3200 1.1529 0.1302 +65048TIP3 H2 5208 7.016 7.541 12.253 1.7774 -0.5470 -0.3517 +65049TIP3 OH2 5209 8.805 9.696 9.716 -0.1770 -0.2908 0.2101 +65049TIP3 H1 5210 8.842 9.764 9.659 -0.4384 -0.4276 -0.1297 +65049TIP3 H2 5211 8.862 9.620 9.701 0.6271 0.0877 1.2280 +65050TIP3 OH2 5212 11.585 2.834 8.422 0.4421 0.0849 -0.5945 +65050TIP3 H1 5213 11.592 2.928 8.404 -0.6014 0.0944 -1.0337 +65050TIP3 H2 5214 11.491 2.817 8.419 0.4998 -0.6982 0.9254 +65051TIP3 OH2 5215 8.280 2.754 9.728 -0.2624 0.4527 -0.6997 +65051TIP3 H1 5216 8.351 2.691 9.741 -0.4845 0.2980 -0.1948 +65051TIP3 H2 5217 8.308 2.832 9.775 0.9650 1.5136 -3.0358 +65052TIP3 OH2 5218 9.520 9.239 14.956 -0.2321 0.5643 -0.5996 +65052TIP3 H1 5219 9.543 9.154 14.993 0.5355 1.4211 0.9864 +65052TIP3 H2 5220 9.603 9.274 14.923 -0.5337 0.7309 -1.2075 +65053TIP3 OH2 5221 4.521 8.404 13.263 0.5871 -0.7217 -0.0217 +65053TIP3 H1 5222 4.538 8.441 13.351 0.1820 0.3571 -0.3756 +65053TIP3 H2 5223 4.428 8.418 13.249 0.3939 -2.0301 -0.1364 +65054TIP3 OH2 5224 5.000 6.558 14.034 0.0163 0.2347 -0.0659 +65054TIP3 H1 5225 5.042 6.639 14.004 -0.9630 0.7829 -0.0212 +65054TIP3 H2 5226 4.963 6.581 14.119 -0.6337 -0.1345 -0.2413 +65055TIP3 OH2 5227 8.543 11.086 15.732 0.0738 0.0729 0.0668 +65055TIP3 H1 5228 8.467 11.066 15.678 0.1657 0.8382 -0.3588 +65055TIP3 H2 5229 8.528 11.176 15.763 0.7386 0.1835 0.0835 +65056TIP3 OH2 5230 3.606 0.464 8.245 -0.0167 0.4922 -0.3869 +65056TIP3 H1 5231 3.653 0.536 8.286 1.4691 1.8408 -4.0239 +65056TIP3 H2 5232 3.673 0.400 8.224 -1.2523 -1.9053 2.3246 +65057TIP3 OH2 5233 4.334 2.539 10.439 0.7306 -0.1504 -0.4006 +65057TIP3 H1 5234 4.381 2.579 10.513 0.2508 -0.2978 -0.0088 +65057TIP3 H2 5235 4.281 2.470 10.479 -0.3100 0.4260 -0.7356 +65058TIP3 OH2 5236 0.166 11.564 11.501 0.5067 0.3163 -0.0774 +65058TIP3 H1 5237 0.179 11.474 11.473 1.2401 0.1399 0.7919 +65058TIP3 H2 5238 0.111 11.603 11.432 -1.2683 -1.2482 0.3826 +65059TIP3 OH2 5239 11.368 4.056 13.141 -0.3933 0.4610 0.8227 +65059TIP3 H1 5240 11.399 4.133 13.189 0.5926 0.6216 -0.0451 +65059TIP3 H2 5241 11.446 4.002 13.130 -0.6193 0.3760 -0.5040 +65060TIP3 OH2 5242 1.998 6.064 8.861 0.0181 -0.2758 -0.3216 +65060TIP3 H1 5243 1.967 5.997 8.801 2.2817 -0.8571 -0.9329 +65060TIP3 H2 5244 2.037 6.015 8.934 0.6331 0.3674 -0.2047 +65061TIP3 OH2 5245 8.548 2.634 9.753 -0.0632 0.0131 -0.0848 +65061TIP3 H1 5246 8.539 2.596 9.840 -1.7125 -0.7509 -0.5408 +65061TIP3 H2 5247 8.630 2.682 9.756 -0.2749 0.3596 2.0304 +65062TIP3 OH2 5248 7.720 7.146 10.048 -0.1303 0.4159 -0.1658 +65062TIP3 H1 5249 7.736 7.089 9.973 0.9842 1.3254 -0.6566 +65062TIP3 H2 5250 7.696 7.230 10.010 0.6604 0.9491 0.4672 +65063TIP3 OH2 5251 3.303 4.406 12.340 0.6854 0.6634 -0.3845 +65063TIP3 H1 5252 3.334 4.466 12.273 0.9813 0.5766 -0.3299 +65063TIP3 H2 5253 3.335 4.443 12.422 0.7577 0.5014 -0.3389 +65064TIP3 OH2 5254 4.892 0.254 14.360 0.1708 -0.7085 0.7049 +65064TIP3 H1 5255 4.830 0.191 14.323 -0.7211 0.1197 0.7662 +65064TIP3 H2 5256 4.970 0.202 14.378 0.5369 -1.2322 -1.9786 +65065TIP3 OH2 5257 1.460 9.671 9.357 -0.2668 -0.1984 -0.7774 +65065TIP3 H1 5258 1.435 9.624 9.436 -2.5550 -0.5421 -1.6396 +65065TIP3 H2 5259 1.548 9.639 9.337 0.4125 -0.0244 1.6422 +65066TIP3 OH2 5260 11.278 9.640 12.956 0.2147 -0.0196 -0.1022 +65066TIP3 H1 5261 11.347 9.575 12.945 -0.2353 -0.3065 -1.4542 +65066TIP3 H2 5262 11.324 9.723 12.968 0.9055 0.1875 -3.2196 +65067TIP3 OH2 5263 4.281 11.246 12.928 -0.1572 -0.3314 -0.2372 +65067TIP3 H1 5264 4.281 11.201 12.844 0.9309 -0.1288 -0.3686 +65067TIP3 H2 5265 4.368 11.227 12.965 -1.4839 -2.5478 2.0264 +65068TIP3 OH2 5266 11.453 0.755 11.789 0.0352 -0.4096 0.3683 +65068TIP3 H1 5267 11.433 0.841 11.826 -0.9731 -0.4428 -0.0729 +65068TIP3 H2 5268 11.544 0.739 11.813 0.0519 0.5217 0.9600 +65069TIP3 OH2 5269 6.859 9.579 13.976 0.1066 -0.3861 -0.4250 +65069TIP3 H1 5270 6.839 9.488 13.997 -0.7893 0.2883 1.8866 +65069TIP3 H2 5271 6.888 9.576 13.885 -0.2155 -2.9240 -0.5197 +65070TIP3 OH2 5272 10.460 8.924 12.698 0.3614 0.2984 -0.1583 +65070TIP3 H1 5273 10.544 8.925 12.653 0.4372 -0.3163 -0.0361 +65070TIP3 H2 5274 10.409 8.992 12.654 0.8863 0.6095 -0.2934 +65071TIP3 OH2 5275 5.864 4.695 11.878 0.2570 0.5971 -0.1691 +65071TIP3 H1 5276 5.932 4.745 11.832 1.2757 -1.3409 -0.8936 +65071TIP3 H2 5277 5.801 4.671 11.810 -0.1507 0.7581 0.1469 +65072TIP3 OH2 5278 6.040 6.012 10.358 0.0888 0.0607 0.4141 +65072TIP3 H1 5279 6.071 6.102 10.368 1.0641 -0.3831 1.6021 +65072TIP3 H2 5280 6.111 5.968 10.311 1.2122 -0.8698 2.8076 +65073TIP3 OH2 5281 1.921 6.246 10.850 0.0097 -0.0801 -0.5361 +65073TIP3 H1 5282 2.009 6.214 10.833 0.7698 0.7358 1.5200 +65073TIP3 H2 5283 1.933 6.316 10.915 -2.2067 -0.4596 0.3855 +65074TIP3 OH2 5284 9.369 1.060 12.005 0.0779 0.4625 -0.3302 +65074TIP3 H1 5285 9.306 1.103 11.947 0.0242 0.6433 -0.1407 +65074TIP3 H2 5286 9.448 1.113 11.997 0.3329 0.0042 -0.8723 +65075TIP3 OH2 5287 11.433 10.046 8.269 -0.2853 -0.8209 0.1610 +65075TIP3 H1 5288 11.442 10.024 8.176 -0.7829 1.1074 -0.3900 +65075TIP3 H2 5289 11.343 10.023 8.291 -0.1937 -1.1955 0.1600 +65076TIP3 OH2 5290 7.133 7.793 10.618 0.1401 0.1759 -0.4019 +65076TIP3 H1 5291 7.220 7.762 10.640 -0.4066 -0.9974 0.2066 +65076TIP3 H2 5292 7.087 7.798 10.702 -0.1451 1.5576 -0.6217 +65077TIP3 OH2 5293 0.748 4.822 13.564 0.5351 0.6483 -0.4064 +65077TIP3 H1 5294 0.746 4.732 13.595 2.7035 0.9949 0.9845 +65077TIP3 H2 5295 0.656 4.846 13.553 -0.1031 -1.6863 -0.8076 +65078TIP3 OH2 5296 10.268 5.186 8.443 -0.3913 -0.4675 0.7306 +65078TIP3 H1 5297 10.287 5.264 8.391 -2.8087 0.4785 1.1209 +65078TIP3 H2 5298 10.334 5.122 8.415 -0.1316 0.7470 -1.7536 +65079TIP3 OH2 5299 2.590 1.401 13.271 -0.0597 -0.5189 -0.2781 +65079TIP3 H1 5300 2.502 1.384 13.307 -0.2005 -0.3749 -0.5551 +65079TIP3 H2 5301 2.643 1.423 13.348 -0.2876 -0.5064 -0.1214 +65080TIP3 OH2 5302 7.211 1.746 8.690 0.1991 -0.2286 -0.4916 +65080TIP3 H1 5303 7.286 1.750 8.749 0.7480 -1.4331 -1.0802 +65080TIP3 H2 5304 7.136 1.733 8.747 0.7499 -1.6140 -0.0531 +65081TIP3 OH2 5305 1.478 9.415 14.735 0.4354 -0.3003 -0.2860 +65081TIP3 H1 5306 1.462 9.324 14.760 0.1204 -0.1315 0.1376 +65081TIP3 H2 5307 1.405 9.463 14.774 -0.4075 -0.0955 -2.0412 +65082TIP3 OH2 5308 5.495 6.674 14.334 -0.4596 -0.1351 -0.0376 +65082TIP3 H1 5309 5.544 6.591 14.334 -1.3466 -0.6700 0.2763 +65082TIP3 H2 5310 5.539 6.728 14.268 0.6054 -0.5709 0.3013 +65083TIP3 OH2 5311 8.995 9.074 9.937 -0.6017 -0.2534 -0.3980 +65083TIP3 H1 5312 8.976 9.041 9.849 0.4235 1.1605 -1.2077 +65083TIP3 H2 5313 9.089 9.058 9.948 -0.6603 -0.1243 0.3104 +65084TIP3 OH2 5314 7.461 9.167 8.192 1.0072 -0.1510 -0.2071 +65084TIP3 H1 5315 7.548 9.175 8.231 -0.1712 1.1685 2.4022 +65084TIP3 H2 5316 7.409 9.120 8.257 -0.6804 0.6873 -0.8813 +65085TIP3 OH2 5317 11.329 1.885 9.938 0.7709 0.7416 0.1981 +65085TIP3 H1 5318 11.416 1.873 9.901 1.2563 1.8590 0.9292 +65085TIP3 H2 5319 11.288 1.799 9.930 2.3970 -0.1615 0.9741 +65086TIP3 OH2 5320 5.714 10.801 14.164 0.5043 -0.1075 0.0290 +65086TIP3 H1 5321 5.696 10.731 14.101 -0.5219 -1.0162 1.2970 +65086TIP3 H2 5322 5.809 10.801 14.173 0.8627 1.0636 -2.6049 +65087TIP3 OH2 5323 6.187 10.886 8.840 0.3353 0.4826 -0.5107 +65087TIP3 H1 5324 6.108 10.888 8.894 -0.3408 -0.3402 -1.4339 +65087TIP3 H2 5325 6.254 10.927 8.894 -0.0648 -1.1475 1.3175 +65088TIP3 OH2 5326 5.359 5.155 13.949 0.1649 -0.4930 0.4971 +65088TIP3 H1 5327 5.346 5.144 13.855 -1.2981 -0.7313 0.7035 +65088TIP3 H2 5328 5.454 5.165 13.959 0.1646 4.4706 -1.5502 +65089TIP3 OH2 5329 2.171 10.995 13.212 0.0276 0.4293 0.1879 +65089TIP3 H1 5330 2.220 10.960 13.285 0.0678 0.1269 0.0155 +65089TIP3 H2 5331 2.138 10.919 13.165 0.3410 0.6123 -0.3390 +65090TIP3 OH2 5332 9.788 5.273 12.450 0.5013 -0.1168 -0.2377 +65090TIP3 H1 5333 9.873 5.281 12.407 -0.1854 0.1052 -1.6140 +65090TIP3 H2 5334 9.739 5.213 12.395 -0.2105 -0.3182 0.5959 +65091TIP3 OH2 5335 11.411 1.219 14.323 0.4382 0.1017 0.0225 +65091TIP3 H1 5336 11.428 1.235 14.230 1.5469 0.2891 0.2384 +65091TIP3 H2 5337 11.362 1.137 14.325 -0.9684 0.8936 -0.8118 +65092TIP3 OH2 5338 2.805 10.498 8.428 -0.3828 0.5590 -0.2940 +65092TIP3 H1 5339 2.735 10.452 8.473 0.6064 -0.6859 0.0406 +65092TIP3 H2 5340 2.868 10.430 8.405 1.3252 1.7537 0.5576 +65093TIP3 OH2 5341 10.928 1.962 9.382 0.3640 -0.2258 0.1768 +65093TIP3 H1 5342 10.883 1.978 9.465 -1.3108 -1.5790 -0.4154 +65093TIP3 H2 5343 10.981 2.041 9.368 0.6568 0.0616 2.4789 +65094TIP3 OH2 5344 10.633 9.297 8.407 0.6729 0.1058 0.0416 +65094TIP3 H1 5345 10.568 9.227 8.413 1.5537 -0.6134 1.5828 +65094TIP3 H2 5346 10.676 9.281 8.322 0.9515 -1.3261 0.4184 +65095TIP3 OH2 5347 0.271 0.794 7.701 -0.1414 -0.6577 0.1351 +65095TIP3 H1 5348 0.308 0.785 7.788 -0.1411 -1.0794 0.0920 +65095TIP3 H2 5349 0.177 0.775 7.713 -0.1023 -0.9348 0.0065 +65096TIP3 OH2 5350 8.918 2.031 12.853 -0.2132 -0.0917 0.4953 +65096TIP3 H1 5351 9.000 1.996 12.818 -0.8691 -0.4599 -0.7282 +65096TIP3 H2 5352 8.864 1.953 12.869 -0.7926 0.2122 0.0480 +65097TIP3 OH2 5353 10.624 0.849 15.469 -0.2122 0.2400 -0.0980 +65097TIP3 H1 5354 10.529 0.851 15.480 -0.4295 -1.4912 -1.1561 +65097TIP3 H2 5355 10.643 0.757 15.449 1.3668 0.9641 -2.3431 +65098TIP3 OH2 5356 10.480 4.766 9.997 -0.5437 -0.3144 -1.1591 +65098TIP3 H1 5357 10.450 4.722 10.077 0.5324 -0.0626 -0.5898 +65098TIP3 H2 5358 10.534 4.700 9.953 0.8851 0.3257 -0.4191 +65099TIP3 OH2 5359 3.541 1.483 12.098 0.2792 -0.0713 0.0287 +65099TIP3 H1 5360 3.606 1.545 12.131 1.1618 -0.7925 -0.3053 +65099TIP3 H2 5361 3.458 1.513 12.136 0.9091 0.4396 1.0609 +65100TIP3 OH2 5362 1.655 7.395 9.831 -0.1952 0.8779 -0.0775 +65100TIP3 H1 5363 1.741 7.401 9.788 0.6242 -0.8341 1.1601 +65100TIP3 H2 5364 1.673 7.417 9.922 -0.5806 -1.5132 0.6421 +65101TIP3 OH2 5365 3.207 0.464 13.709 0.4580 -0.2821 -0.5163 +65101TIP3 H1 5366 3.246 0.406 13.774 -2.6013 -1.8043 0.1618 +65101TIP3 H2 5367 3.166 0.533 13.761 -2.5730 -1.8601 -0.5945 +65102TIP3 OH2 5368 2.368 9.667 12.619 0.2409 -0.5603 -0.2797 +65102TIP3 H1 5369 2.405 9.593 12.668 -0.9740 -1.4882 -0.6956 +65102TIP3 H2 5370 2.289 9.631 12.578 -0.3344 0.9561 -0.5709 +65103TIP3 OH2 5371 2.833 0.919 8.168 -0.2801 -0.1178 -0.0466 +65103TIP3 H1 5372 2.886 0.927 8.247 -0.2619 -0.1486 -0.0556 +65103TIP3 H2 5373 2.830 1.008 8.132 -1.2721 0.1414 0.6299 +65104TIP3 OH2 5374 10.626 3.979 12.243 0.3200 -0.6030 -0.3240 +65104TIP3 H1 5375 10.592 3.890 12.243 -2.8706 0.4948 0.8726 +65104TIP3 H2 5376 10.672 3.987 12.327 0.0439 -0.9239 -0.1395 +65105TIP3 OH2 5377 2.559 7.668 10.490 -0.2384 -0.0510 0.0606 +65105TIP3 H1 5378 2.532 7.727 10.420 -2.9154 -1.4000 -0.1772 +65105TIP3 H2 5379 2.551 7.720 10.570 2.4126 1.3664 -0.5094 +65106TIP3 OH2 5380 3.763 4.132 9.678 -0.0024 0.6534 0.0726 +65106TIP3 H1 5381 3.848 4.171 9.658 -0.7449 2.4091 0.1047 +65106TIP3 H2 5382 3.758 4.132 9.773 0.1332 0.1700 0.0785 +65107TIP3 OH2 5383 7.815 2.379 11.542 0.3627 -0.3833 -0.0065 +65107TIP3 H1 5384 7.754 2.441 11.504 -0.0510 -0.0556 1.1401 +65107TIP3 H2 5385 7.895 2.389 11.491 -0.8494 -1.6357 -2.2796 +65108TIP3 OH2 5386 8.946 5.050 14.241 0.2702 -0.1138 0.0752 +65108TIP3 H1 5387 8.946 4.954 14.245 1.8805 -0.2499 -1.7096 +65108TIP3 H2 5388 9.035 5.073 14.215 -0.2444 1.8563 -0.1142 +65109TIP3 OH2 5389 6.899 7.348 13.642 -0.1160 0.5418 0.3335 +65109TIP3 H1 5390 6.858 7.269 13.609 0.5024 -0.3793 1.6797 +65109TIP3 H2 5391 6.827 7.404 13.669 -0.6009 0.9054 -1.5334 +65110TIP3 OH2 5392 3.281 8.737 11.998 0.3028 -0.4424 -0.5663 +65110TIP3 H1 5393 3.261 8.646 11.976 -0.0608 -0.3356 -0.6668 +65110TIP3 H2 5394 3.319 8.773 11.918 -0.0107 -0.3653 -0.6819 +65111TIP3 OH2 5395 6.810 4.328 14.450 -0.4730 -0.4049 1.2143 +65111TIP3 H1 5396 6.895 4.284 14.441 -0.1844 -0.3461 3.1218 +65111TIP3 H2 5397 6.761 4.301 14.373 0.9402 -1.2187 0.5502 +65112TIP3 OH2 5398 7.694 2.489 10.398 -0.2314 0.2152 0.3462 +65112TIP3 H1 5399 7.615 2.455 10.440 0.3850 -0.0894 1.2892 +65112TIP3 H2 5400 7.762 2.482 10.465 0.4739 0.9941 -0.2650 +65113TIP3 OH2 5401 8.901 9.346 8.266 0.2878 -0.2568 -0.1924 +65113TIP3 H1 5402 8.980 9.387 8.301 0.1288 -0.0695 -0.0479 +65113TIP3 H2 5403 8.904 9.256 8.299 0.7726 -0.4444 -0.7299 +65114TIP3 OH2 5404 6.160 10.183 11.586 -0.5747 -0.1240 0.0299 +65114TIP3 H1 5405 6.154 10.091 11.560 0.3233 -0.2875 0.3505 +65114TIP3 H2 5406 6.072 10.204 11.619 -1.1457 -0.4912 -1.1845 +65115TIP3 OH2 5407 3.923 0.193 8.673 0.0548 0.3152 0.1779 +65115TIP3 H1 5408 3.851 0.179 8.734 -1.0735 1.0933 -0.9249 +65115TIP3 H2 5409 3.893 0.264 8.616 0.0446 -1.8451 -2.7453 +65116TIP3 OH2 5410 7.860 5.858 9.624 -0.4703 -0.1498 0.2455 +65116TIP3 H1 5411 7.918 5.871 9.699 0.0393 -0.4881 -0.0842 +65116TIP3 H2 5412 7.854 5.763 9.615 0.6587 -0.1328 -1.0377 +65117TIP3 OH2 5413 8.929 8.224 14.410 -0.7254 0.1827 -0.5978 +65117TIP3 H1 5414 8.940 8.134 14.439 -0.2193 0.2649 -0.5355 +65117TIP3 H2 5415 8.896 8.271 14.487 0.8062 0.4445 -0.0750 +65118TIP3 OH2 5416 6.507 7.745 11.528 0.1330 0.1724 -0.2794 +65118TIP3 H1 5417 6.532 7.816 11.469 -2.0001 0.6758 -0.6743 +65118TIP3 H2 5418 6.534 7.665 11.483 -1.2031 0.5618 -1.8578 +65119TIP3 OH2 5419 3.779 6.271 9.640 0.1459 0.3232 0.1730 +65119TIP3 H1 5420 3.714 6.221 9.690 1.4137 -1.8693 -0.2365 +65119TIP3 H2 5421 3.839 6.304 9.706 0.6415 -0.7715 0.2835 +65120TIP3 OH2 5422 6.447 1.103 12.622 -0.0082 -0.1946 -0.0362 +65120TIP3 H1 5423 6.466 1.194 12.643 0.2825 -0.7073 2.1372 +65120TIP3 H2 5424 6.352 1.099 12.612 -0.0365 0.3158 0.0348 +65121TIP3 OH2 5425 8.810 11.526 10.048 0.4222 0.8271 0.4114 +65121TIP3 H1 5426 8.869 11.587 10.002 0.7145 1.2349 1.3061 +65121TIP3 H2 5427 8.856 11.442 10.044 0.2288 0.7493 -0.4342 +65122TIP3 OH2 5428 0.145 7.398 9.983 -0.0213 -0.5701 -0.0244 +65122TIP3 H1 5429 0.081 7.426 9.917 -0.1195 -0.2264 0.2113 +65122TIP3 H2 5430 0.150 7.472 10.044 0.1537 -0.8400 0.2897 +65123TIP3 OH2 5431 3.162 8.765 14.701 -0.3730 0.7618 0.0249 +65123TIP3 H1 5432 3.215 8.783 14.779 0.0052 -2.1349 0.5470 +65123TIP3 H2 5433 3.072 8.775 14.730 -0.2265 2.1872 0.0909 +65124TIP3 OH2 5434 0.099 11.525 10.591 -0.2665 -0.1797 -0.0234 +65124TIP3 H1 5435 0.177 11.522 10.647 0.3676 -1.4133 -0.9034 +65124TIP3 H2 5436 0.127 11.576 10.515 -0.6733 0.2965 0.1429 +65125TIP3 OH2 5437 10.448 10.023 15.365 -0.0167 -0.7870 -0.0630 +65125TIP3 H1 5438 10.463 10.105 15.411 1.4476 -1.5909 0.9867 +65125TIP3 H2 5439 10.355 10.004 15.378 -0.3583 0.6470 -0.2656 +65126TIP3 OH2 5440 6.879 9.472 12.831 0.4521 0.3662 -0.1315 +65126TIP3 H1 5441 6.900 9.563 12.855 1.9670 0.1151 -0.4150 +65126TIP3 H2 5442 6.955 9.422 12.860 -0.3120 -0.8060 -0.1091 +65127TIP3 OH2 5443 6.220 1.858 13.503 0.4592 0.1054 -0.2431 +65127TIP3 H1 5444 6.292 1.795 13.491 0.4882 0.1434 -0.2712 +65127TIP3 H2 5445 6.262 1.944 13.492 0.4965 0.1451 0.1794 +65128TIP3 OH2 5446 8.903 4.822 12.924 0.1544 -0.5234 0.2078 +65128TIP3 H1 5447 8.844 4.879 12.873 -0.7606 -1.3366 0.3252 +65128TIP3 H2 5448 8.845 4.777 12.985 0.6700 -2.3943 -0.6015 +65129TIP3 OH2 5449 1.305 11.228 10.031 0.4100 0.2967 -0.2260 +65129TIP3 H1 5450 1.362 11.303 10.052 -0.8963 1.0704 0.6460 +65129TIP3 H2 5451 1.341 11.156 10.081 0.8905 0.6615 -0.0348 +65130TIP3 OH2 5452 7.043 10.906 13.056 0.3784 -0.1954 0.4483 +65130TIP3 H1 5453 7.089 10.847 12.996 0.6935 1.4708 -1.0134 +65130TIP3 H2 5454 6.959 10.924 13.012 -0.3322 -0.6524 1.5635 +65131TIP3 OH2 5455 3.532 9.091 13.019 0.1021 -0.2031 0.7307 +65131TIP3 H1 5456 3.618 9.099 13.061 0.1246 -1.1901 0.8919 +65131TIP3 H2 5457 3.537 9.009 12.970 -1.3939 -1.3185 2.3276 +65132TIP3 OH2 5458 9.867 8.730 11.361 0.0146 -0.7299 -0.1011 +65132TIP3 H1 5459 9.852 8.821 11.385 -0.0652 -0.6448 -0.4645 +65132TIP3 H2 5460 9.885 8.732 11.267 1.7739 -0.8955 0.2073 +65133TIP3 OH2 5461 4.299 3.312 8.406 0.0559 -0.6271 -0.4943 +65133TIP3 H1 5462 4.318 3.335 8.497 -0.4715 -0.0324 -0.5246 +65133TIP3 H2 5463 4.204 3.305 8.402 0.0937 -0.9668 -0.9314 +65134TIP3 OH2 5464 8.377 3.890 12.033 -0.2953 0.4728 0.0932 +65134TIP3 H1 5465 8.442 3.827 12.063 -0.1005 0.8536 0.4801 +65134TIP3 H2 5466 8.416 3.928 11.953 -1.4372 -1.5687 -1.5314 +65135TIP3 OH2 5467 1.823 10.423 13.162 -0.0244 -0.2316 0.1547 +65135TIP3 H1 5468 1.742 10.472 13.178 -0.1723 -0.7566 1.0963 +65135TIP3 H2 5469 1.893 10.480 13.194 0.0425 0.4760 -1.2099 +65136TIP3 OH2 5470 2.724 5.515 13.396 -0.5729 -0.5853 0.4159 +65136TIP3 H1 5471 2.638 5.476 13.384 -1.4568 1.2005 0.5828 +65136TIP3 H2 5472 2.744 5.501 13.489 -0.4007 -1.5112 0.2476 +65137TIP3 OH2 5473 5.086 7.805 8.470 0.6321 -0.7409 -0.6063 +65137TIP3 H1 5474 5.129 7.856 8.402 -0.5167 1.0187 -0.0939 +65137TIP3 H2 5475 5.157 7.777 8.528 1.6094 -2.1993 -2.4242 +65138TIP3 OH2 5476 5.834 7.609 12.278 -0.2264 0.2696 0.1056 +65138TIP3 H1 5477 5.780 7.567 12.211 0.9709 -1.0928 -0.0719 +65138TIP3 H2 5478 5.921 7.614 12.238 0.1934 0.6898 1.0551 +65139TIP3 OH2 5479 1.721 10.775 12.803 -0.0544 -0.3831 0.1810 +65139TIP3 H1 5480 1.807 10.806 12.775 -0.2467 1.1164 1.1287 +65139TIP3 H2 5481 1.694 10.714 12.735 1.3846 -0.2310 -0.5676 +65140TIP3 OH2 5482 9.176 11.130 13.633 0.3621 -0.1683 0.2500 +65140TIP3 H1 5483 9.266 11.142 13.665 0.0781 -0.2226 1.0857 +65140TIP3 H2 5484 9.145 11.218 13.615 -0.3130 0.0929 2.4852 +65141TIP3 OH2 5485 9.347 3.190 8.955 -0.6407 -0.0142 0.8629 +65141TIP3 H1 5486 9.376 3.106 8.919 0.9541 0.5211 0.8134 +65141TIP3 H2 5487 9.317 3.240 8.880 3.8463 1.5844 -0.2027 +65142TIP3 OH2 5488 0.848 0.217 8.447 0.1164 0.2175 0.0642 +65142TIP3 H1 5489 0.923 0.190 8.499 1.0132 -1.6865 -2.0959 +65142TIP3 H2 5490 0.772 0.180 8.493 0.8069 -0.7111 0.4813 +65143TIP3 OH2 5491 3.528 9.720 11.761 0.1790 -0.3717 0.1746 +65143TIP3 H1 5492 3.618 9.695 11.784 0.7983 -0.4809 -2.1311 +65143TIP3 H2 5493 3.532 9.814 11.744 -0.3711 -0.1957 0.9523 +65144TIP3 OH2 5494 9.478 11.150 13.708 0.0490 0.3800 0.0367 +65144TIP3 H1 5495 9.485 11.057 13.731 1.8993 0.4830 0.0543 +65144TIP3 H2 5496 9.521 11.157 13.622 -0.9654 1.0784 -0.4438 +65145TIP3 OH2 5497 3.370 1.377 10.897 0.6187 -0.1807 -0.4585 +65145TIP3 H1 5498 3.462 1.362 10.873 0.7590 1.9107 -1.4262 +65145TIP3 H2 5499 3.367 1.468 10.927 -1.1672 -0.1795 -0.5265 +65146TIP3 OH2 5500 4.922 6.283 11.753 -0.0856 -0.1370 0.5119 +65146TIP3 H1 5501 4.946 6.296 11.662 1.2929 0.1592 0.9029 +65146TIP3 H2 5502 4.916 6.187 11.763 0.9638 -0.2206 0.4000 +65147TIP3 OH2 5503 4.100 2.019 14.874 0.0739 0.5683 -0.3824 +65147TIP3 H1 5504 4.045 2.036 14.950 -0.2291 -0.6066 -0.3188 +65147TIP3 H2 5505 4.104 1.923 14.868 -0.6208 0.6219 -2.3491 +65148TIP3 OH2 5506 8.001 3.261 11.502 0.1173 -0.1961 -0.2215 +65148TIP3 H1 5507 7.933 3.205 11.465 0.3544 -0.3921 -0.3671 +65148TIP3 H2 5508 8.045 3.205 11.567 -1.5144 0.7151 1.7717 +65149TIP3 OH2 5509 3.590 0.488 12.582 0.2220 0.4764 0.5053 +65149TIP3 H1 5510 3.558 0.442 12.505 2.2818 -0.1371 -0.0376 +65149TIP3 H2 5511 3.630 0.568 12.547 -0.2839 1.0106 1.1180 +65150TIP3 OH2 5512 9.093 5.063 13.888 -0.5789 0.1367 0.7256 +65150TIP3 H1 5513 9.166 5.076 13.949 -0.8945 1.1270 0.9126 +65150TIP3 H2 5514 9.135 5.058 13.802 -0.3975 3.9385 0.4103 +65151TIP3 OH2 5515 9.436 2.550 11.003 0.0958 0.1658 0.4229 +65151TIP3 H1 5516 9.398 2.577 11.086 -1.8689 -0.4625 -0.2067 +65151TIP3 H2 5517 9.480 2.467 11.023 0.5022 0.5210 1.0257 +65152TIP3 OH2 5518 4.448 6.109 13.955 0.0561 0.0337 -0.4544 +65152TIP3 H1 5519 4.448 6.048 14.029 2.4662 0.7551 0.2369 +65152TIP3 H2 5520 4.458 6.196 13.996 3.4212 0.3169 -1.5695 +65153TIP3 OH2 5521 2.831 2.640 12.019 -0.5398 0.1949 -0.5140 +65153TIP3 H1 5522 2.871 2.557 11.994 -0.1700 -0.2179 1.2683 +65153TIP3 H2 5523 2.905 2.699 12.032 -0.6239 0.1002 0.5090 +65154TIP3 OH2 5524 9.178 6.227 12.502 0.2015 -0.5141 0.2632 +65154TIP3 H1 5525 9.216 6.143 12.527 -1.6913 -1.4073 0.3082 +65154TIP3 H2 5526 9.181 6.227 12.406 -0.7327 -1.1333 0.2162 +65155TIP3 OH2 5527 6.745 10.411 9.981 0.8086 0.4802 0.2118 +65155TIP3 H1 5528 6.827 10.457 9.997 0.3867 1.6597 -0.8320 +65155TIP3 H2 5529 6.684 10.480 9.953 -0.3591 -0.4609 0.3605 +65156TIP3 OH2 5530 9.035 0.814 9.144 -0.4158 0.3705 -0.6040 +65156TIP3 H1 5531 8.991 0.867 9.210 -1.6637 -2.0038 0.6074 +65156TIP3 H2 5532 9.061 0.876 9.076 0.2557 2.8191 1.7386 +65157TIP3 OH2 5533 2.648 4.774 9.750 -0.5694 -0.3364 -0.3138 +65157TIP3 H1 5534 2.669 4.786 9.657 0.0730 -0.8733 -0.2498 +65157TIP3 H2 5535 2.574 4.832 9.766 1.5662 2.5790 -0.2669 +65158TIP3 OH2 5536 11.333 0.946 8.879 0.0546 0.4476 -0.3445 +65158TIP3 H1 5537 11.376 0.889 8.815 -1.2959 -0.5708 -0.4087 +65158TIP3 H2 5538 11.257 0.896 8.908 -0.5789 1.7916 0.4334 +65159TIP3 OH2 5539 7.350 4.200 10.278 -0.3339 0.1442 -0.1984 +65159TIP3 H1 5540 7.293 4.124 10.277 0.4216 -0.4316 -0.9933 +65159TIP3 H2 5541 7.438 4.165 10.262 0.6664 0.7147 3.1679 +65160TIP3 OH2 5542 9.241 2.308 10.243 0.5037 0.0078 0.3115 +65160TIP3 H1 5543 9.208 2.263 10.321 -2.0188 0.1979 -0.5362 +65160TIP3 H2 5544 9.313 2.363 10.275 -1.6119 1.5211 2.9316 +65161TIP3 OH2 5545 2.674 2.163 10.070 -0.4214 -0.1201 0.3776 +65161TIP3 H1 5546 2.694 2.250 10.035 -1.7758 -0.8517 -2.5036 +65161TIP3 H2 5547 2.579 2.154 10.058 -0.3690 -1.8317 1.0666 +65162TIP3 OH2 5548 0.470 9.268 11.768 -0.3920 -0.7949 -0.4101 +65162TIP3 H1 5549 0.498 9.278 11.859 0.7597 -1.4873 -0.6727 +65162TIP3 H2 5550 0.378 9.295 11.768 0.4485 2.4923 0.3142 +65163TIP3 OH2 5551 7.076 1.017 7.711 0.0196 0.0009 0.0660 +65163TIP3 H1 5552 7.141 0.988 7.648 1.3848 0.3362 1.2599 +65163TIP3 H2 5553 7.006 1.054 7.658 0.9502 -0.0731 -1.2593 +65164TIP3 OH2 5554 0.526 8.888 10.322 -0.8665 -0.0303 -0.4236 +65164TIP3 H1 5555 0.612 8.858 10.291 -0.9580 0.3870 -1.1178 +65164TIP3 H2 5556 0.546 8.960 10.382 -0.7270 0.0900 -0.6126 +65165TIP3 OH2 5557 7.459 11.440 12.040 0.1154 0.1879 0.0595 +65165TIP3 H1 5558 7.502 11.501 12.101 -1.5494 0.6987 0.7837 +65165TIP3 H2 5559 7.481 11.473 11.953 2.1105 -0.2515 0.3500 +65166TIP3 OH2 5560 7.007 4.588 11.778 0.1098 0.4158 0.0883 +65166TIP3 H1 5561 7.030 4.674 11.742 -1.4464 1.8155 2.2195 +65166TIP3 H2 5562 6.920 4.600 11.816 0.2473 -1.8635 1.2873 +65167TIP3 OH2 5563 6.086 6.751 9.758 -0.6105 -0.0766 0.3470 +65167TIP3 H1 5564 6.151 6.746 9.828 -1.3231 -1.2288 0.9636 +65167TIP3 H2 5565 6.002 6.761 9.804 -0.9206 1.2393 -0.4233 +65168TIP3 OH2 5566 9.572 7.942 12.078 0.2388 -0.3568 0.3901 +65168TIP3 H1 5567 9.640 7.875 12.084 0.0221 -0.5430 0.7852 +65168TIP3 H2 5568 9.613 8.014 12.030 -0.8067 -2.4351 -4.2175 +65169TIP3 OH2 5569 6.881 10.752 8.171 0.4120 0.0184 0.4522 +65169TIP3 H1 5570 6.909 10.838 8.139 0.9835 -0.4775 -0.4436 +65169TIP3 H2 5571 6.810 10.726 8.112 1.7785 -1.1064 -0.7812 +65170TIP3 OH2 5572 9.660 4.171 15.216 0.1385 -0.0958 0.1225 +65170TIP3 H1 5573 9.652 4.134 15.128 0.9112 -1.9831 0.7960 +65170TIP3 H2 5574 9.576 4.152 15.258 0.2797 -0.4508 0.2431 +65171TIP3 OH2 5575 4.203 8.030 14.453 0.0106 0.2890 -0.1386 +65171TIP3 H1 5576 4.211 8.015 14.547 -0.2229 1.0661 0.0174 +65171TIP3 H2 5577 4.293 8.026 14.419 0.2659 1.4341 0.3575 +65172TIP3 OH2 5578 9.810 9.449 15.149 -0.1977 -0.6489 0.0001 +65172TIP3 H1 5579 9.794 9.435 15.056 1.5340 -0.3226 -0.3705 +65172TIP3 H2 5580 9.770 9.374 15.192 -0.8236 -0.9158 -1.0119 +65173TIP3 OH2 5581 11.236 10.014 11.655 0.0475 -0.0111 -0.7363 +65173TIP3 H1 5582 11.255 10.108 11.656 -3.7893 0.9691 1.8395 +65173TIP3 H2 5583 11.167 10.004 11.590 0.0695 -0.9413 -0.6317 +65174TIP3 OH2 5584 0.526 0.106 14.560 -0.0685 0.7134 0.2643 +65174TIP3 H1 5585 0.592 0.115 14.628 0.6374 -0.3563 -0.2553 +65174TIP3 H2 5586 0.512 0.195 14.527 1.2551 0.9275 0.2453 +65175TIP3 OH2 5587 2.483 0.320 12.363 -0.2949 0.5936 0.0883 +65175TIP3 H1 5588 2.473 0.351 12.453 -0.3949 0.0018 0.2884 +65175TIP3 H2 5589 2.534 0.239 12.372 0.6792 1.1216 -0.4897 +65176TIP3 OH2 5590 7.494 11.100 12.836 -0.2464 0.8962 0.2665 +65176TIP3 H1 5591 7.428 11.098 12.906 1.1988 0.3969 1.6701 +65176TIP3 H2 5592 7.487 11.014 12.794 0.0241 0.5514 0.9185 +65177TIP3 OH2 5593 2.900 5.800 14.257 0.1639 0.2691 0.8422 +65177TIP3 H1 5594 2.881 5.893 14.252 -0.8336 0.0071 -0.7714 +65177TIP3 H2 5595 2.978 5.788 14.202 -0.4555 -0.0206 0.0124 +65178TIP3 OH2 5596 10.114 6.013 9.434 -0.1907 -0.2377 0.2371 +65178TIP3 H1 5597 10.024 6.004 9.401 -0.6922 -1.5305 1.7992 +65178TIP3 H2 5598 10.103 6.048 9.523 0.8185 -0.7821 0.5887 +65179TIP3 OH2 5599 10.282 10.303 14.016 -0.4306 0.0535 -0.2183 +65179TIP3 H1 5600 10.370 10.301 13.977 0.1310 1.4322 0.8819 +65179TIP3 H2 5601 10.239 10.225 13.982 0.8562 -0.0943 -1.6380 +65180TIP3 OH2 5602 2.937 2.706 11.052 0.0482 0.0428 0.2278 +65180TIP3 H1 5603 2.915 2.629 11.105 0.1459 -0.6900 -0.7674 +65180TIP3 H2 5604 3.033 2.704 11.046 -0.0133 -0.5992 -0.9723 +65181TIP3 OH2 5605 0.878 5.039 13.426 0.0681 0.3513 -0.0866 +65181TIP3 H1 5606 0.853 5.122 13.467 2.1185 0.1045 1.8702 +65181TIP3 H2 5607 0.830 4.973 13.476 -0.2926 0.2352 -0.5747 +65182TIP3 OH2 5608 8.985 7.355 14.073 0.0606 0.0548 0.8892 +65182TIP3 H1 5609 9.042 7.334 13.998 0.2223 1.2975 0.6441 +65182TIP3 H2 5610 8.971 7.271 14.116 -1.1697 -0.9690 -1.3230 +65183TIP3 OH2 5611 9.071 2.268 10.975 -0.4896 -0.1330 0.0856 +65183TIP3 H1 5612 9.128 2.221 10.915 -0.6421 1.4319 -1.3747 +65183TIP3 H2 5613 9.130 2.316 11.032 -0.2753 1.1699 -1.1640 +65184TIP3 OH2 5614 0.276 1.187 8.349 -0.3830 0.3890 -0.7399 +65184TIP3 H1 5615 0.201 1.230 8.390 0.6495 1.3291 0.2347 +65184TIP3 H2 5616 0.238 1.126 8.287 -2.0502 -1.1145 1.6085 +65185TIP3 OH2 5617 11.179 2.917 12.535 1.0528 0.1524 -0.1579 +65185TIP3 H1 5618 11.116 2.914 12.463 -0.1657 0.8008 0.8500 +65185TIP3 H2 5619 11.189 2.826 12.562 -0.1414 0.1230 0.2373 +65186TIP3 OH2 5620 11.537 6.994 10.405 0.6150 0.2675 -0.0467 +65186TIP3 H1 5621 11.620 6.949 10.388 0.5274 -0.7786 1.9559 +65186TIP3 H2 5622 11.492 6.993 10.321 1.0084 -2.6634 -0.3375 +65187TIP3 OH2 5623 5.936 4.075 9.948 0.1548 0.3744 0.6451 +65187TIP3 H1 5624 5.910 4.107 10.035 -2.5580 1.4731 -0.4610 +65187TIP3 H2 5625 5.861 4.023 9.918 1.5371 -0.9966 -0.5857 +65188TIP3 OH2 5626 9.439 1.379 8.990 -0.8183 0.2764 -0.1760 +65188TIP3 H1 5627 9.490 1.415 8.917 1.0471 -0.5913 0.6399 +65188TIP3 H2 5628 9.359 1.345 8.949 -1.1354 2.3378 -1.3997 +65189TIP3 OH2 5629 7.160 0.589 14.269 -0.2598 0.0084 -0.1580 +65189TIP3 H1 5630 7.254 0.601 14.257 -0.3467 0.5545 -0.3191 +65189TIP3 H2 5631 7.136 0.524 14.204 -0.0252 -0.0022 -0.2372 +65190TIP3 OH2 5632 4.890 8.310 11.870 -0.0735 0.2171 -0.3385 +65190TIP3 H1 5633 4.908 8.361 11.791 -1.1946 -0.1454 -0.8520 +65190TIP3 H2 5634 4.960 8.245 11.873 -0.3002 -0.0889 -1.3260 +65191TIP3 OH2 5635 1.728 7.301 13.776 -0.2328 0.4478 -0.4276 +65191TIP3 H1 5636 1.772 7.293 13.861 0.2805 0.2954 -0.7017 +65191TIP3 H2 5637 1.707 7.210 13.752 -1.2349 0.5663 -0.0259 +65192TIP3 OH2 5638 6.794 8.751 9.336 0.0961 0.3646 -0.2746 +65192TIP3 H1 5639 6.843 8.669 9.333 2.0952 1.3852 1.7488 +65192TIP3 H2 5640 6.769 8.760 9.428 -3.0567 0.4439 -1.0536 +65193TIP3 OH2 5641 0.274 1.355 14.226 -0.5646 0.2183 -0.4683 +65193TIP3 H1 5642 0.224 1.342 14.307 -0.3261 0.7927 -0.2170 +65193TIP3 H2 5643 0.248 1.443 14.197 -1.0030 -0.1707 -1.2768 +65194TIP3 OH2 5644 6.091 10.753 10.333 0.0851 -0.3115 0.5639 +65194TIP3 H1 5645 6.062 10.822 10.273 -1.1172 -0.6117 0.7658 +65194TIP3 H2 5646 6.050 10.776 10.416 -1.3551 -1.9071 0.3393 +65195TIP3 OH2 5647 10.077 10.028 13.458 -0.0324 0.0906 0.0031 +65195TIP3 H1 5648 9.997 10.053 13.412 -0.4853 0.2031 0.8333 +65195TIP3 H2 5649 10.141 10.093 13.430 -0.1273 -0.2047 -0.9380 +65196TIP3 OH2 5650 3.411 4.627 14.328 0.1421 -0.2044 0.4121 +65196TIP3 H1 5651 3.463 4.705 14.308 1.6855 -1.1261 0.6569 +65196TIP3 H2 5652 3.383 4.639 14.419 0.3429 0.0690 0.4381 +65197TIP3 OH2 5653 10.347 2.303 12.328 -0.0110 -0.9291 0.1353 +65197TIP3 H1 5654 10.412 2.268 12.389 0.1843 0.3704 0.7034 +65197TIP3 H2 5655 10.348 2.397 12.343 -0.8838 -0.7193 -0.9889 +65198TIP3 OH2 5656 6.583 1.709 13.586 0.2957 0.0203 0.2788 +65198TIP3 H1 5657 6.650 1.752 13.640 -0.3638 1.5872 -0.0819 +65198TIP3 H2 5658 6.562 1.775 13.519 1.6346 -2.0713 -2.4111 +65199TIP3 OH2 5659 5.948 9.359 13.739 0.0350 -0.1025 -0.0720 +65199TIP3 H1 5660 6.001 9.293 13.783 -0.3022 -1.2303 -1.3015 +65199TIP3 H2 5661 5.954 9.436 13.796 2.3678 -0.4089 0.1915 +65200TIP3 OH2 5662 3.846 7.185 10.706 -0.0975 -0.4961 -0.7437 +65200TIP3 H1 5663 3.929 7.159 10.748 -0.4863 0.1062 0.4475 +65200TIP3 H2 5664 3.873 7.241 10.634 0.5296 0.1904 0.0050 +65201TIP3 OH2 5665 1.516 5.040 9.537 -0.3418 0.2923 0.3710 +65201TIP3 H1 5666 1.459 4.974 9.576 0.5124 0.0789 1.3120 +65201TIP3 H2 5667 1.563 4.993 9.468 -2.3907 0.8485 -1.5140 +65202TIP3 OH2 5668 9.745 1.017 8.747 0.0503 0.3829 -0.6146 +65202TIP3 H1 5669 9.759 1.104 8.786 -3.6914 -0.2847 2.9571 +65202TIP3 H2 5670 9.678 1.032 8.681 0.3180 0.3645 -0.8917 +65203TIP3 OH2 5671 4.569 8.833 10.901 -0.3009 0.4308 0.1082 +65203TIP3 H1 5672 4.592 8.748 10.939 -0.2063 0.9748 1.3319 +65203TIP3 H2 5673 4.650 8.883 10.901 -0.3017 0.4461 -0.8436 +65204TIP3 OH2 5674 6.306 8.820 14.902 -0.0154 0.3673 -0.1553 +65204TIP3 H1 5675 6.217 8.808 14.935 0.8766 -1.7996 1.6713 +65204TIP3 H2 5676 6.311 8.764 14.824 -0.1661 0.2943 -0.1124 +65205TIP3 OH2 5677 6.926 0.495 14.964 -0.2073 -0.6267 0.5666 +65205TIP3 H1 5678 7.020 0.481 14.950 -0.0770 -0.7544 1.4878 +65205TIP3 H2 5679 6.921 0.583 15.001 -0.6040 -0.0044 -0.8833 +65206TIP3 OH2 5680 5.785 5.954 9.771 -0.1564 -0.1938 -0.1998 +65206TIP3 H1 5681 5.788 5.972 9.677 -1.3471 2.2650 0.1471 +65206TIP3 H2 5682 5.693 5.931 9.788 -0.0602 -0.1193 0.4292 +65207TIP3 OH2 5683 2.267 6.291 13.150 -0.1437 0.2808 0.3968 +65207TIP3 H1 5684 2.215 6.360 13.191 -0.6694 -0.9071 1.8190 +65207TIP3 H2 5685 2.246 6.298 13.057 -0.6578 1.6240 0.5837 +65208TIP3 OH2 5686 8.487 1.049 11.179 -0.4794 0.1473 0.2683 +65208TIP3 H1 5687 8.400 1.073 11.210 -0.4809 -0.3143 0.6380 +65208TIP3 H2 5688 8.524 0.997 11.250 -0.5281 -1.0515 -0.5448 +65209TIP3 OH2 5689 11.103 10.968 11.674 -0.2051 -0.2575 0.1065 +65209TIP3 H1 5690 11.135 10.996 11.760 3.4483 1.7434 -1.6463 +65209TIP3 H2 5691 11.015 11.003 11.668 -0.7141 -0.7533 3.0730 +65210TIP3 OH2 5692 5.706 7.455 12.876 -1.0451 0.7365 -0.0441 +65210TIP3 H1 5693 5.734 7.476 12.787 0.4435 1.4528 0.5622 +65210TIP3 H2 5694 5.627 7.402 12.865 -0.8334 0.7488 -1.7840 +65211TIP3 OH2 5695 5.415 4.611 10.002 -0.3798 -0.0395 -0.3352 +65211TIP3 H1 5696 5.499 4.583 9.965 -0.4760 0.1264 -0.6739 +65211TIP3 H2 5697 5.409 4.563 10.085 -0.4301 -0.8318 -0.7922 +65212TIP3 OH2 5698 9.775 4.794 14.789 -0.5089 -0.0163 -0.3506 +65212TIP3 H1 5699 9.845 4.811 14.726 -0.1375 -0.4298 -0.0560 +65212TIP3 H2 5700 9.813 4.732 14.851 -0.7760 0.6097 0.4584 +65213TIP3 OH2 5701 2.511 8.750 10.860 0.2380 -0.4765 0.5045 +65213TIP3 H1 5702 2.585 8.808 10.842 -0.4394 -0.3162 -2.1986 +65213TIP3 H2 5703 2.453 8.802 10.916 0.8286 0.4905 0.2397 +65214TIP3 OH2 5704 11.301 8.917 11.763 0.1488 -0.7833 0.2779 +65214TIP3 H1 5705 11.252 8.835 11.771 -1.1217 -0.0766 0.0879 +65214TIP3 H2 5706 11.259 8.963 11.691 0.7271 0.1099 0.4979 +65215TIP3 OH2 5707 9.650 11.325 8.294 0.6490 0.3317 -0.1147 +65215TIP3 H1 5708 9.599 11.297 8.370 1.2306 2.1241 1.0017 +65215TIP3 H2 5709 9.590 11.382 8.245 1.3365 2.0538 0.9459 +65216TIP3 OH2 5710 11.514 8.578 9.389 0.1597 0.4263 0.2784 +65216TIP3 H1 5711 11.478 8.666 9.385 -0.1500 0.2823 -0.0997 +65216TIP3 H2 5712 11.461 8.533 9.455 -0.2604 0.2617 -0.1643 +65217TIP3 OH2 5713 11.207 6.384 9.209 0.0700 -0.0179 -0.1347 +65217TIP3 H1 5714 11.284 6.397 9.153 -1.0556 1.9212 -1.3635 +65217TIP3 H2 5715 11.134 6.415 9.156 -1.3319 -0.0070 1.7108 +65218TIP3 OH2 5716 0.071 0.430 10.244 -0.6974 0.3556 -0.4926 +65218TIP3 H1 5717 0.071 0.496 10.314 -0.5874 -0.6870 0.5230 +65218TIP3 H2 5718 0.163 0.421 10.219 -0.0155 -2.3630 2.3282 +65219TIP3 OH2 5719 6.564 7.792 10.982 0.2346 0.2979 0.2260 +65219TIP3 H1 5720 6.535 7.859 11.043 1.8735 1.4499 -0.1855 +65219TIP3 H2 5721 6.499 7.722 10.990 -2.3083 2.4485 -0.2949 +65220TIP3 OH2 5722 10.892 10.933 9.786 -0.7165 -0.1857 0.1124 +65220TIP3 H1 5723 10.986 10.944 9.798 -0.3486 -2.1501 -0.5934 +65220TIP3 H2 5724 10.855 11.021 9.799 1.2241 0.6610 0.1530 +65221TIP3 OH2 5725 11.355 4.369 14.362 0.3894 0.4411 0.2522 +65221TIP3 H1 5726 11.418 4.330 14.422 0.8510 -1.2469 -1.2171 +65221TIP3 H2 5727 11.368 4.321 14.280 -0.0408 2.7900 -1.2747 +65222TIP3 OH2 5728 11.156 0.173 12.748 -0.4630 0.0729 -0.1787 +65222TIP3 H1 5729 11.249 0.190 12.733 -0.1056 -0.3726 1.3807 +65222TIP3 H2 5730 11.154 0.087 12.791 -1.3208 1.2731 2.3792 +65223TIP3 OH2 5731 7.182 4.473 13.017 0.4690 0.5691 0.4978 +65223TIP3 H1 5732 7.188 4.419 12.939 -2.5235 -1.3330 1.4047 +65223TIP3 H2 5733 7.194 4.563 12.985 -0.6667 -0.1388 -2.1589 +65224TIP3 OH2 5734 8.848 4.727 10.794 -0.6269 -0.3511 0.3686 +65224TIP3 H1 5735 8.885 4.643 10.768 -0.0312 -0.5978 1.9153 +65224TIP3 H2 5736 8.896 4.751 10.873 0.2028 2.1493 -0.7993 +65225TIP3 OH2 5737 6.428 0.041 10.803 -0.0371 0.5944 -0.0275 +65225TIP3 H1 5738 6.504 0.052 10.859 0.8596 0.7737 -1.2321 +65225TIP3 H2 5739 6.452 0.084 10.721 -0.5445 -1.2981 -1.2240 +65226TIP3 OH2 5740 6.349 6.759 12.820 0.1969 -0.4214 0.9753 +65226TIP3 H1 5741 6.401 6.687 12.786 -0.4403 -0.3323 -0.2538 +65226TIP3 H2 5742 6.410 6.833 12.826 0.2818 -0.3749 -0.2340 +65227TIP3 OH2 5743 1.878 0.413 8.624 0.4776 -0.1781 -0.4121 +65227TIP3 H1 5744 1.968 0.441 8.612 -0.0117 1.6109 -0.3056 +65227TIP3 H2 5745 1.855 0.445 8.711 -0.9786 1.6904 -1.3881 +65228TIP3 OH2 5746 2.422 7.942 8.978 -0.1758 0.2010 0.2145 +65228TIP3 H1 5747 2.361 7.868 8.982 -1.3296 1.1375 0.3843 +65228TIP3 H2 5748 2.402 7.984 8.894 0.9234 -0.0358 -0.1861 +65229TIP3 OH2 5749 3.516 3.372 12.970 -0.4912 -0.2995 0.2031 +65229TIP3 H1 5750 3.537 3.369 12.877 0.7307 -1.3095 0.4860 +65229TIP3 H2 5751 3.432 3.326 12.977 0.0010 -1.2970 -0.2652 +65230TIP3 OH2 5752 6.143 1.532 11.673 -0.2505 -0.0313 0.4211 +65230TIP3 H1 5753 6.068 1.473 11.669 -1.3647 1.3344 0.5166 +65230TIP3 H2 5754 6.115 1.610 11.627 2.3188 -0.6904 -2.5959 +65231TIP3 OH2 5755 9.262 8.095 12.997 0.3804 0.3201 -0.2002 +65231TIP3 H1 5756 9.171 8.117 13.011 0.6635 0.1254 2.5029 +65231TIP3 H2 5757 9.278 8.114 12.905 -1.8866 2.0664 -0.3086 +65232TIP3 OH2 5758 8.295 1.080 13.199 0.3711 -0.5149 -0.2601 +65232TIP3 H1 5759 8.223 1.129 13.158 -0.6873 -2.6888 -1.1780 +65232TIP3 H2 5760 8.341 1.039 13.125 1.0205 -1.1504 0.4780 +65233TIP3 OH2 5761 7.679 0.851 14.809 -0.6852 0.2650 0.6320 +65233TIP3 H1 5762 7.675 0.908 14.885 -2.6422 -0.1365 0.8898 +65233TIP3 H2 5763 7.760 0.802 14.819 -0.7486 0.4484 2.2950 +65234TIP3 OH2 5764 6.714 6.512 11.355 -0.3716 -0.1193 0.0145 +65234TIP3 H1 5765 6.647 6.463 11.307 0.6660 -0.7516 -0.8227 +65234TIP3 H2 5766 6.797 6.480 11.320 0.4556 -0.8351 2.4558 +65235TIP3 OH2 5767 2.938 3.983 14.053 0.0763 0.2094 0.3999 +65235TIP3 H1 5768 2.858 3.935 14.033 1.0321 -0.3639 -2.7091 +65235TIP3 H2 5769 2.926 4.069 14.012 1.2277 -0.1279 -0.7421 +65236TIP3 OH2 5770 3.806 8.806 15.019 -0.2895 0.5903 -0.0656 +65236TIP3 H1 5771 3.856 8.828 15.098 -0.1301 0.0749 -0.0162 +65236TIP3 H2 5772 3.873 8.791 14.952 -0.2025 -2.2909 0.5400 +65237TIP3 OH2 5773 1.161 7.225 12.307 -0.1248 0.2558 -0.1977 +65237TIP3 H1 5774 1.176 7.293 12.242 1.3645 -0.2884 -0.4630 +65237TIP3 H2 5775 1.183 7.266 12.391 -0.2307 0.4068 -0.2451 +65238TIP3 OH2 5776 10.546 1.714 10.097 0.7210 0.3235 -0.1463 +65238TIP3 H1 5777 10.591 1.667 10.027 0.3846 0.6543 -0.5918 +65238TIP3 H2 5778 10.497 1.783 10.052 0.5111 0.5473 0.4170 +65239TIP3 OH2 5779 6.288 2.745 13.858 0.2353 0.4575 0.1267 +65239TIP3 H1 5780 6.370 2.698 13.871 0.2823 0.7355 0.9069 +65239TIP3 H2 5781 6.220 2.682 13.884 0.3056 0.8505 1.3123 +65240TIP3 OH2 5782 4.425 8.454 11.132 -0.3299 -0.0313 0.0039 +65240TIP3 H1 5783 4.520 8.447 11.121 -0.3859 0.3630 -0.8144 +65240TIP3 H2 5784 4.396 8.367 11.158 0.4449 0.2134 1.8604 +65241TIP3 OH2 5785 4.768 9.190 14.223 -0.4584 -0.1369 0.1315 +65241TIP3 H1 5786 4.697 9.142 14.266 0.9078 -1.4411 1.0265 +65241TIP3 H2 5787 4.794 9.256 14.287 0.0568 -0.5802 0.3848 +65242TIP3 OH2 5788 1.248 5.995 12.679 0.0913 0.5300 -0.1334 +65242TIP3 H1 5789 1.199 6.069 12.716 -1.7438 -1.1097 0.8941 +65242TIP3 H2 5790 1.246 5.928 12.747 -0.4110 -1.3510 -1.8955 +65243TIP3 OH2 5791 7.141 7.105 10.710 0.0853 0.2562 -0.1105 +65243TIP3 H1 5792 7.091 7.163 10.766 -0.4033 1.7365 -1.9688 +65243TIP3 H2 5793 7.223 7.151 10.694 0.5822 -0.5417 0.0644 +65244TIP3 OH2 5794 9.911 6.896 13.048 0.7276 -0.3592 -0.2566 +65244TIP3 H1 5795 9.923 6.802 13.055 -1.7423 -0.7016 0.1730 +65244TIP3 H2 5796 9.831 6.907 12.997 -1.6084 1.2824 3.3581 +65245TIP3 OH2 5797 6.857 10.929 11.889 0.1468 0.6301 0.4997 +65245TIP3 H1 5798 6.762 10.921 11.891 -0.1050 2.0590 -1.8902 +65245TIP3 H2 5799 6.875 11.016 11.924 0.5705 0.4645 0.7107 +65246TIP3 OH2 5800 6.564 11.060 7.363 0.1605 0.1770 0.0943 +65246TIP3 H1 5801 6.527 11.080 7.277 0.9974 -1.3463 -0.6614 +65246TIP3 H2 5802 6.525 11.125 7.422 0.1045 1.6961 -1.5464 +65247TIP3 OH2 5803 8.633 3.466 10.595 -0.1941 -0.4102 -0.3905 +65247TIP3 H1 5804 8.547 3.428 10.612 -0.3290 -0.9707 -2.1613 +65247TIP3 H2 5805 8.694 3.409 10.643 -0.6611 -0.9924 -0.4803 +65248TIP3 OH2 5806 5.651 1.607 10.222 0.2156 0.0639 -0.3211 +65248TIP3 H1 5807 5.656 1.598 10.318 -0.1886 0.8659 -0.2145 +65248TIP3 H2 5808 5.581 1.547 10.197 -0.0964 0.3017 -0.0363 +65249TIP3 OH2 5809 7.222 9.096 12.730 -0.1325 -0.6076 0.5789 +65249TIP3 H1 5810 7.188 9.112 12.818 0.9411 -0.0762 0.9245 +65249TIP3 H2 5811 7.317 9.105 12.740 0.0194 -0.8071 -0.5834 +65250TIP3 OH2 5812 6.979 3.677 9.484 0.1514 -0.4478 -0.1111 +65250TIP3 H1 5813 6.912 3.623 9.442 0.9053 -0.8716 -0.7817 +65250TIP3 H2 5814 6.933 3.758 9.506 -0.3573 -0.3605 -1.4152 +65251TIP3 OH2 5815 7.618 1.348 13.463 0.3968 0.2767 -0.7753 +65251TIP3 H1 5816 7.581 1.272 13.418 3.8588 -1.7697 -0.4750 +65251TIP3 H2 5817 7.560 1.363 13.537 -0.4537 -2.0410 -0.8930 +65252TIP3 OH2 5818 8.632 8.519 12.029 -0.0908 0.0224 0.1973 +65252TIP3 H1 5819 8.638 8.586 12.097 0.6438 0.2444 -0.0830 +65252TIP3 H2 5820 8.710 8.531 11.975 0.1772 -1.2147 0.2759 +65253TIP3 OH2 5821 7.789 5.493 14.579 0.2105 -0.2606 0.0974 +65253TIP3 H1 5822 7.774 5.586 14.598 1.0789 0.0477 -0.6354 +65253TIP3 H2 5823 7.868 5.492 14.526 -0.5982 -1.2843 -1.1629 +65254TIP3 OH2 5824 10.210 10.503 11.443 0.1815 -0.7916 0.2647 +65254TIP3 H1 5825 10.129 10.456 11.462 0.1588 -0.6390 0.5556 +65254TIP3 H2 5826 10.213 10.572 11.509 -0.3307 0.2883 -0.8027 +65255TIP3 OH2 5827 6.877 7.724 9.997 0.2641 -0.1525 -0.5578 +65255TIP3 H1 5828 6.784 7.749 10.002 0.7669 1.5951 1.0700 +65255TIP3 H2 5829 6.877 7.630 10.013 -1.0636 0.2786 2.7736 +65256TIP3 OH2 5830 2.425 7.508 9.601 -0.4098 0.7303 0.3299 +65256TIP3 H1 5831 2.366 7.584 9.595 -0.2394 0.8323 -0.1070 +65256TIP3 H2 5832 2.388 7.455 9.671 -0.2316 1.4788 1.0072 +65257TIP3 OH2 5833 5.413 5.915 13.374 -0.0504 0.1330 -0.0217 +65257TIP3 H1 5834 5.497 5.906 13.419 0.4322 1.0254 -0.7102 +65257TIP3 H2 5835 5.368 5.985 13.421 0.2790 0.7708 -0.6224 +65258TIP3 OH2 5836 3.183 9.127 14.820 -0.4802 0.6753 0.1197 +65258TIP3 H1 5837 3.140 9.145 14.736 -2.3725 0.9081 1.0977 +65258TIP3 H2 5838 3.162 9.035 14.838 0.6049 0.3888 -0.0286 +65259TIP3 OH2 5839 7.454 7.228 13.173 0.0603 0.1469 -1.0396 +65259TIP3 H1 5840 7.391 7.156 13.180 0.8405 -0.5370 -0.8863 +65259TIP3 H2 5841 7.406 7.298 13.129 -0.8414 -0.3159 -0.8140 +65260TIP3 OH2 5842 0.088 1.454 8.372 0.4945 0.8053 -0.7494 +65260TIP3 H1 5843 0.130 1.529 8.416 -1.2401 0.4326 1.7557 +65260TIP3 H2 5844 0.062 1.397 8.443 -0.4763 -1.0057 -2.4833 +65261TIP3 OH2 5845 7.276 4.308 11.033 -0.0130 0.1911 -0.2908 +65261TIP3 H1 5846 7.344 4.263 10.983 -0.0819 -1.2481 0.8290 +65261TIP3 H2 5847 7.194 4.277 10.996 -0.0613 -0.1548 0.1026 +65262TIP3 OH2 5848 4.964 2.973 11.984 -0.1679 0.3491 0.1807 +65262TIP3 H1 5849 5.052 3.003 11.964 -0.4822 1.0316 -0.2054 +65262TIP3 H2 5850 4.969 2.877 11.980 0.5350 0.3887 0.1008 +65263TIP3 OH2 5851 11.398 5.173 12.564 -0.2422 -0.0235 -0.1560 +65263TIP3 H1 5852 11.443 5.174 12.648 -0.9015 -0.7381 0.2165 +65263TIP3 H2 5853 11.401 5.081 12.536 -0.3210 0.1513 -0.7468 +65264TIP3 OH2 5854 3.665 11.509 15.076 -0.7880 0.1084 -0.2179 +65264TIP3 H1 5855 3.596 11.575 15.078 0.0346 0.9762 0.9426 +65264TIP3 H2 5856 3.635 11.441 15.137 0.2961 1.4986 1.9625 +65265TIP3 OH2 5857 8.566 8.946 15.560 -0.0979 0.0584 0.4870 +65265TIP3 H1 5858 8.533 8.936 15.471 3.0487 0.6845 -0.8999 +65265TIP3 H2 5859 8.551 9.038 15.581 2.0718 0.7547 -0.7891 +65266TIP3 OH2 5860 1.473 9.133 8.579 -0.5884 0.1074 0.3815 +65266TIP3 H1 5861 1.502 9.069 8.515 -1.2381 0.4845 -0.3069 +65266TIP3 H2 5862 1.385 9.105 8.604 0.6925 -1.7056 3.3458 +65267TIP3 OH2 5863 6.144 7.152 13.423 0.3047 -0.2240 0.0239 +65267TIP3 H1 5864 6.124 7.164 13.330 2.1977 2.2044 -0.1852 +65267TIP3 H2 5865 6.117 7.234 13.464 -0.8820 -1.4175 1.7510 +65268TIP3 OH2 5866 4.130 9.468 13.629 -0.1147 -0.0246 0.4088 +65268TIP3 H1 5867 4.194 9.532 13.662 0.5148 -0.8035 0.7405 +65268TIP3 H2 5868 4.132 9.397 13.693 -1.1515 -0.1677 0.2893 +65269TIP3 OH2 5869 10.859 9.638 8.265 0.2679 -0.2535 -0.1692 +65269TIP3 H1 5870 10.902 9.675 8.342 0.4461 -0.8065 0.0011 +65269TIP3 H2 5871 10.930 9.603 8.212 0.2719 1.2785 -1.2351 +65270TIP3 OH2 5872 9.956 5.703 9.159 -0.7761 -0.1575 -0.2621 +65270TIP3 H1 5873 9.892 5.692 9.089 -0.3597 1.1039 -0.8744 +65270TIP3 H2 5874 9.938 5.790 9.195 -0.6364 -0.5706 0.8357 +65271TIP3 OH2 5875 4.057 2.993 10.922 -0.0178 0.0434 -0.2764 +65271TIP3 H1 5876 4.038 3.087 10.917 -0.6729 -0.0589 0.1629 +65271TIP3 H2 5877 4.089 2.970 10.835 -0.4245 0.5609 -0.5673 +65272TIP3 OH2 5878 5.390 11.198 12.659 0.1487 0.1729 -0.1133 +65272TIP3 H1 5879 5.446 11.127 12.628 -1.6450 -1.2704 -0.2742 +65272TIP3 H2 5880 5.311 11.191 12.605 -0.3654 1.8500 0.3718 +65273TIP3 OH2 5881 6.107 6.198 13.209 0.8947 -0.0089 0.5742 +65273TIP3 H1 5882 6.087 6.105 13.209 1.6236 -0.1805 -0.3981 +65273TIP3 H2 5883 6.178 6.208 13.146 -1.5756 1.6939 -2.2133 +65274TIP3 OH2 5884 2.386 10.237 9.402 -0.2329 0.3245 0.2800 +65274TIP3 H1 5885 2.312 10.262 9.459 -0.0747 0.2393 0.5255 +65274TIP3 H2 5886 2.355 10.159 9.357 1.1033 -2.1747 3.3321 +65275TIP3 OH2 5887 1.437 5.687 10.803 -0.6700 0.3644 0.0675 +65275TIP3 H1 5888 1.426 5.598 10.835 1.9644 0.3805 1.3417 +65275TIP3 H2 5889 1.525 5.712 10.832 -1.1158 3.2051 -0.6805 +65276TIP3 OH2 5890 0.486 2.722 13.402 0.2452 0.6701 0.3261 +65276TIP3 H1 5891 0.417 2.696 13.462 1.9459 -0.0370 2.0751 +65276TIP3 H2 5892 0.554 2.759 13.458 1.0058 2.0783 -1.4045 +65277TIP3 OH2 5893 9.552 0.849 9.723 0.0673 -0.1981 0.4881 +65277TIP3 H1 5894 9.640 0.833 9.756 0.4185 1.6149 0.5676 +65277TIP3 H2 5895 9.494 0.823 9.795 0.6865 0.9655 1.4499 +65278TIP3 OH2 5896 7.300 7.445 8.810 -0.3918 0.1790 0.3249 +65278TIP3 H1 5897 7.326 7.382 8.743 -0.5256 -0.5264 0.9262 +65278TIP3 H2 5898 7.378 7.501 8.821 -1.0652 1.6940 -1.9281 +65279TIP3 OH2 5899 8.348 7.996 13.667 -0.0730 0.3978 0.2249 +65279TIP3 H1 5900 8.398 7.964 13.593 2.0665 -0.6242 1.9863 +65279TIP3 H2 5901 8.312 7.917 13.708 -0.4215 0.8399 0.7919 +65280TIP3 OH2 5902 6.596 0.772 13.456 -0.0871 -0.0504 0.7309 +65280TIP3 H1 5903 6.533 0.806 13.519 -1.5428 1.0582 -1.2327 +65280TIP3 H2 5904 6.648 0.848 13.431 -1.5435 0.2740 -1.6185 +65281TIP3 OH2 5905 8.401 2.594 12.376 -0.0874 -0.1760 0.1866 +65281TIP3 H1 5906 8.403 2.689 12.377 -0.3817 -0.1185 -1.5874 +65281TIP3 H2 5907 8.360 2.570 12.460 -1.0838 1.2877 0.1563 +65282TIP3 OH2 5908 10.175 5.796 10.637 -0.2278 -0.0991 -0.3919 +65282TIP3 H1 5909 10.188 5.814 10.544 2.5144 0.3251 -0.0140 +65282TIP3 H2 5910 10.163 5.701 10.642 -0.4646 -0.1163 -1.1784 +65283TIP3 OH2 5911 0.249 6.921 14.188 -0.5813 0.1183 -0.1572 +65283TIP3 H1 5912 0.285 6.854 14.245 0.0731 0.9320 0.4070 +65283TIP3 H2 5913 0.163 6.887 14.161 -0.3861 -0.7942 0.3526 +65284TIP3 OH2 5914 6.069 2.769 12.654 -0.1734 0.0841 0.3900 +65284TIP3 H1 5915 6.157 2.770 12.617 1.0061 -0.3375 2.9997 +65284TIP3 H2 5916 6.013 2.742 12.581 1.8931 -0.1167 -1.2084 +65285TIP3 OH2 5917 10.015 9.517 10.830 -0.2191 -0.2009 0.7475 +65285TIP3 H1 5918 10.002 9.574 10.754 -0.1776 -1.0532 0.0825 +65285TIP3 H2 5919 10.031 9.431 10.792 0.3780 -0.5250 1.7235 +65286TIP3 OH2 5920 11.361 4.788 10.988 -0.1641 0.4311 0.1070 +65286TIP3 H1 5921 11.302 4.770 11.060 -0.8600 0.8166 -0.3563 +65286TIP3 H2 5922 11.328 4.736 10.915 -0.7655 1.6741 -0.5458 +65287TIP3 OH2 5923 9.442 10.618 7.919 -0.4593 0.2334 -0.5821 +65287TIP3 H1 5924 9.376 10.622 7.989 -0.5763 -0.9562 -0.6044 +65287TIP3 H2 5925 9.403 10.560 7.853 0.3481 0.0185 -0.8794 +65288TIP3 OH2 5926 9.188 3.383 8.780 -0.3781 0.0811 0.2852 +65288TIP3 H1 5927 9.242 3.448 8.735 0.8173 -0.5746 0.7372 +65288TIP3 H2 5928 9.098 3.417 8.773 0.2150 1.7395 0.4772 +65289TIP3 OH2 5929 7.431 9.563 13.596 0.2142 -0.3459 0.0889 +65289TIP3 H1 5930 7.445 9.655 13.617 1.0765 -0.5144 0.2804 +65289TIP3 H2 5931 7.436 9.518 13.680 3.0814 -0.9456 -0.3164 +65290TIP3 OH2 5932 6.774 9.745 11.691 -0.3814 0.2739 0.2849 +65290TIP3 H1 5933 6.742 9.655 11.697 -0.9114 0.1119 -2.8987 +65290TIP3 H2 5934 6.704 9.799 11.728 -1.4217 -0.4947 -0.5024 +65291TIP3 OH2 5935 8.063 8.093 11.195 -0.1138 0.4951 -0.3377 +65291TIP3 H1 5936 7.967 8.090 11.196 -0.1222 -3.0387 0.2988 +65291TIP3 H2 5937 8.088 8.118 11.284 -0.4914 -0.6416 0.1052 +65292TIP3 OH2 5938 8.056 5.140 10.804 0.0828 -0.0883 -0.3743 +65292TIP3 H1 5939 8.092 5.208 10.747 -0.3640 -0.8329 -1.5878 +65292TIP3 H2 5940 8.054 5.180 10.891 -0.0002 1.3725 -1.0175 +65293TIP3 OH2 5941 5.071 2.061 7.712 -0.0600 0.0910 0.7437 +65293TIP3 H1 5942 5.117 2.142 7.734 1.7164 -0.6956 0.1002 +65293TIP3 H2 5943 5.098 1.999 7.779 -0.5262 -0.2799 0.5953 +65294TIP3 OH2 5944 6.817 9.034 10.187 -0.2438 -0.1100 -0.4376 +65294TIP3 H1 5945 6.886 9.019 10.251 -1.7852 1.1113 1.6429 +65294TIP3 H2 5946 6.802 8.948 10.147 2.8893 -0.2690 -1.5334 +65295TIP3 OH2 5947 0.637 3.566 14.858 0.1701 -0.5956 0.0243 +65295TIP3 H1 5948 0.660 3.484 14.902 0.4327 -0.3727 0.3082 +65295TIP3 H2 5949 0.542 3.574 14.870 -0.0956 -1.5538 -1.2122 +65296TIP3 OH2 5950 2.722 3.830 12.154 0.1645 -0.0647 -0.1004 +65296TIP3 H1 5951 2.750 3.907 12.105 0.5344 0.9323 1.5969 +65296TIP3 H2 5952 2.633 3.814 12.125 0.5176 0.2302 -1.3922 +65297TIP3 OH2 5953 3.134 6.893 7.668 0.2744 0.6112 -0.4651 +65297TIP3 H1 5954 3.194 6.967 7.682 0.1690 0.7223 -0.5949 +65297TIP3 H2 5955 3.071 6.926 7.604 0.7371 0.1306 -1.1902 +65298TIP3 OH2 5956 10.760 0.070 14.682 -0.1381 0.2122 0.0372 +65298TIP3 H1 5957 10.717 0.153 14.664 0.1200 -0.1710 -2.7446 +65298TIP3 H2 5958 10.755 0.022 14.600 0.2940 -2.2942 1.3772 +65299TIP3 OH2 5959 6.759 5.724 14.757 0.0403 0.9441 0.1998 +65299TIP3 H1 5960 6.830 5.742 14.818 -0.1067 -1.5657 1.2401 +65299TIP3 H2 5961 6.791 5.755 14.672 2.5061 -0.3052 0.5889 +65300TIP3 OH2 5962 1.679 8.563 14.420 0.4550 0.2918 0.4237 +65300TIP3 H1 5963 1.722 8.627 14.363 0.6054 0.2248 0.4612 +65300TIP3 H2 5964 1.691 8.598 14.508 -1.0506 1.1533 0.3236 +65301TIP3 OH2 5965 3.508 1.810 14.431 -0.3054 0.3437 0.0307 +65301TIP3 H1 5966 3.503 1.857 14.515 -1.7633 -3.0307 2.0250 +65301TIP3 H2 5967 3.417 1.796 14.406 -0.0375 -2.5504 0.3356 +65302TIP3 OH2 5968 5.725 7.509 10.534 0.3832 -0.0661 -0.2634 +65302TIP3 H1 5969 5.716 7.586 10.591 -1.4905 -0.7584 0.4501 +65302TIP3 H2 5970 5.730 7.545 10.446 -2.2563 0.8773 -0.1098 +65303TIP3 OH2 5971 1.084 1.645 12.268 0.4406 0.5838 -0.8170 +65303TIP3 H1 5972 1.082 1.551 12.250 -1.3601 -0.1004 2.2489 +65303TIP3 H2 5973 1.174 1.671 12.251 1.1281 -1.8151 -1.1897 +65304TIP3 OH2 5974 8.864 0.177 12.421 0.1399 -0.0836 -0.2525 +65304TIP3 H1 5975 8.792 0.238 12.433 -0.6598 -0.8680 -0.9142 +65304TIP3 H2 5976 8.844 0.131 12.340 1.0240 -0.8070 -0.0870 +65305TIP3 OH2 5977 9.854 7.011 13.288 0.3834 0.3817 -0.2778 +65305TIP3 H1 5978 9.884 6.965 13.209 0.6855 -0.1162 0.1214 +65305TIP3 H2 5979 9.768 6.974 13.306 0.7170 -0.2050 0.1680 +65306TIP3 OH2 5980 3.272 9.029 13.464 -0.0071 0.1694 0.7772 +65306TIP3 H1 5981 3.309 9.117 13.458 -1.5300 0.8970 1.4652 +65306TIP3 H2 5982 3.308 8.983 13.389 0.9844 1.3111 0.5142 +65307TIP3 OH2 5983 10.041 0.320 12.802 -0.3538 0.1843 -0.0184 +65307TIP3 H1 5984 9.983 0.364 12.739 0.5797 1.2661 -0.1556 +65307TIP3 H2 5985 10.056 0.234 12.764 -0.0107 0.7320 -1.1590 +65308TIP3 OH2 5986 6.516 7.491 8.995 0.0612 -0.4521 0.2087 +65308TIP3 H1 5987 6.481 7.470 8.908 -0.4716 0.0953 0.2869 +65308TIP3 H2 5988 6.587 7.428 9.008 1.8022 1.0351 -1.6421 +65309TIP3 OH2 5989 11.071 3.298 10.043 0.0718 -0.1004 0.1906 +65309TIP3 H1 5990 11.077 3.248 10.125 1.2415 0.9221 0.7530 +65309TIP3 H2 5991 11.161 3.304 10.013 -0.2854 0.0742 -0.8654 +65310TIP3 OH2 5992 6.281 8.223 13.120 -0.0313 -0.2184 -0.0172 +65310TIP3 H1 5993 6.189 8.246 13.133 -0.3579 -0.4912 -1.6916 +65310TIP3 H2 5994 6.289 8.135 13.157 -0.8398 -0.8457 -1.2836 +65311TIP3 OH2 5995 3.444 5.174 10.960 0.2891 0.1565 0.2202 +65311TIP3 H1 5996 3.456 5.147 11.051 0.0053 0.0371 0.2204 +65311TIP3 H2 5997 3.532 5.198 10.931 0.5361 -0.6865 0.2459 +65312TIP3 OH2 5998 1.396 7.232 10.457 -0.4067 -0.2128 0.2588 +65312TIP3 H1 5999 1.389 7.212 10.364 1.8496 -1.8368 0.3484 +65312TIP3 H2 6000 1.312 7.205 10.494 -1.9521 1.8941 -1.4498 +65313TIP3 OH2 6001 0.916 7.159 8.043 0.2008 -0.1509 -0.1045 +65313TIP3 H1 6002 0.919 7.124 8.132 -3.6419 0.2501 0.3607 +65313TIP3 H2 6003 0.900 7.083 7.988 0.5888 -0.1570 -0.2102 +65314TIP3 OH2 6004 5.579 3.564 12.114 0.4281 -0.1318 0.0477 +65314TIP3 H1 6005 5.492 3.527 12.127 0.2631 0.0325 -0.5786 +65314TIP3 H2 6006 5.567 3.633 12.049 0.8314 0.6484 0.7663 +65315TIP3 OH2 6007 5.469 2.836 11.427 -0.1593 0.0945 0.4214 +65315TIP3 H1 6008 5.412 2.894 11.377 -0.1930 -0.8332 -0.6541 +65315TIP3 H2 6009 5.423 2.752 11.427 1.3216 -0.7725 -0.7754 +65316TIP3 OH2 6010 4.474 8.371 13.873 0.1843 -0.1672 0.2055 +65316TIP3 H1 6011 4.417 8.336 13.804 -0.4067 0.9221 0.1131 +65316TIP3 H2 6012 4.545 8.415 13.826 0.9441 -1.2439 0.3208 +65317TIP3 OH2 6013 1.461 5.828 7.909 0.4961 -1.1179 0.0079 +65317TIP3 H1 6014 1.397 5.805 7.842 0.3962 1.5934 -0.9196 +65317TIP3 H2 6015 1.546 5.825 7.864 0.4127 0.8816 -0.3485 +65318TIP3 OH2 6016 8.951 7.407 10.488 -0.3304 0.3007 -0.8324 +65318TIP3 H1 6017 9.032 7.358 10.479 0.3894 1.0659 1.0356 +65318TIP3 H2 6018 8.960 7.480 10.426 0.6143 0.6089 -0.3532 +65319TIP3 OH2 6019 7.218 0.411 14.968 -0.4056 -0.3137 0.1831 +65319TIP3 H1 6020 7.223 0.347 14.898 -2.1214 -0.5613 0.2302 +65319TIP3 H2 6021 7.243 0.363 15.047 1.6629 0.0028 -0.2471 +65320TIP3 OH2 6022 0.169 11.281 9.850 -0.1369 0.0010 0.1601 +65320TIP3 H1 6023 0.263 11.269 9.837 -0.2842 -0.9479 -0.1376 +65320TIP3 H2 6024 0.133 11.192 9.843 -0.9005 0.1654 1.6160 +65321TIP3 OH2 6025 3.040 5.272 12.154 0.1139 -0.2915 -0.6743 +65321TIP3 H1 6026 2.988 5.313 12.085 -0.5359 -0.8643 -0.5349 +65321TIP3 H2 6027 3.073 5.345 12.206 -0.9619 0.0693 -0.4716 +65322TIP3 OH2 6028 8.280 9.071 11.947 0.5065 -0.1172 -0.5457 +65322TIP3 H1 6029 8.306 9.054 12.037 -1.0433 -2.2383 -0.4338 +65322TIP3 H2 6030 8.317 8.999 11.897 -0.2054 0.0118 -1.2838 +65323TIP3 OH2 6031 7.917 3.026 8.301 0.1876 0.3709 0.1346 +65323TIP3 H1 6032 7.984 2.963 8.330 -0.4457 0.4367 1.8766 +65323TIP3 H2 6033 7.910 3.088 8.374 -1.1769 0.8458 -0.3740 +65324TIP3 OH2 6034 0.369 8.819 11.779 0.1199 -0.5025 0.1813 +65324TIP3 H1 6035 0.280 8.783 11.784 0.6256 -1.8050 -0.0183 +65324TIP3 H2 6036 0.366 8.876 11.702 -0.2596 -1.3878 -0.4801 +65325TIP3 OH2 6037 0.406 5.943 14.495 0.1406 0.3865 -0.3372 +65325TIP3 H1 6038 0.327 5.909 14.537 1.0958 0.6443 1.7952 +65325TIP3 H2 6039 0.387 6.035 14.478 0.7082 1.0555 2.2724 +65326TIP3 OH2 6040 7.016 7.902 13.122 -0.8146 -0.5295 -0.4985 +65326TIP3 H1 6041 7.003 7.995 13.107 -1.6250 -0.3198 1.1804 +65326TIP3 H2 6042 6.928 7.867 13.136 -0.3619 -0.6911 3.0217 +65327TIP3 OH2 6043 9.594 5.220 14.948 0.1361 0.0506 -0.5712 +65327TIP3 H1 6044 9.637 5.151 14.899 0.9022 -0.7307 1.1135 +65327TIP3 H2 6045 9.505 5.223 14.913 -0.2159 -2.4628 -0.0965 +65328TIP3 OH2 6046 11.045 7.504 13.517 -0.2967 -0.0487 0.2255 +65328TIP3 H1 6047 10.988 7.578 13.537 -1.7231 -1.0698 0.1460 +65328TIP3 H2 6048 11.041 7.496 13.422 -1.7136 -1.3407 0.3403 +65329TIP3 OH2 6049 0.232 7.733 13.684 -0.7518 -0.9041 -0.0801 +65329TIP3 H1 6050 0.245 7.670 13.755 -1.4964 0.3015 1.1699 +65329TIP3 H2 6051 0.151 7.779 13.706 0.8751 2.0330 0.2797 +65330TIP3 OH2 6052 4.773 4.804 8.564 -0.2498 -0.4910 0.3700 +65330TIP3 H1 6053 4.781 4.721 8.612 2.1215 -0.1461 0.6632 +65330TIP3 H2 6054 4.726 4.862 8.625 0.0792 -0.9496 1.0791 +65331TIP3 OH2 6055 8.113 8.803 11.411 -0.1683 -0.5789 -0.0145 +65331TIP3 H1 6056 8.175 8.853 11.357 0.3522 -0.6618 0.4990 +65331TIP3 H2 6057 8.083 8.866 11.476 -2.2662 0.0851 -1.5108 +65332TIP3 OH2 6058 4.442 7.968 14.354 -0.8257 0.5021 0.5167 +65332TIP3 H1 6059 4.481 7.881 14.362 0.9034 1.2656 0.9290 +65332TIP3 H2 6060 4.419 7.976 14.262 0.0452 0.0127 0.2450 +65333TIP3 OH2 6061 2.072 5.834 14.351 -0.2369 0.1560 -0.3486 +65333TIP3 H1 6062 1.997 5.893 14.339 -0.4596 -0.1876 -0.6678 +65333TIP3 H2 6063 2.048 5.779 14.426 -0.3451 -0.0180 -0.5110 +65334TIP3 OH2 6064 10.603 7.806 11.856 -0.8402 -0.4984 0.0774 +65334TIP3 H1 6065 10.621 7.853 11.774 -3.8160 -0.1393 -0.4726 +65334TIP3 H2 6066 10.690 7.788 11.893 0.5192 2.0268 -1.6083 +65335TIP3 OH2 6067 5.696 1.801 11.805 0.1184 -0.2667 -0.3874 +65335TIP3 H1 6068 5.602 1.813 11.795 0.1617 -0.3143 -0.8905 +65335TIP3 H2 6069 5.722 1.750 11.728 0.8532 1.3350 -1.2471 +65336TIP3 OH2 6070 0.806 9.234 9.678 0.2815 0.1549 -0.8286 +65336TIP3 H1 6071 0.818 9.139 9.686 -0.8913 0.0605 0.1333 +65336TIP3 H2 6072 0.845 9.256 9.594 -1.3904 -1.5381 -2.1268 +65337TIP3 OH2 6073 11.451 2.001 14.369 0.2502 0.1014 0.3297 +65337TIP3 H1 6074 11.509 1.976 14.441 1.4301 -0.8791 -0.9069 +65337TIP3 H2 6075 11.398 1.923 14.352 0.2283 0.1993 -0.0800 +65338TIP3 OH2 6076 5.723 1.552 9.493 -0.0767 0.0962 -0.7212 +65338TIP3 H1 6077 5.815 1.540 9.514 -0.7269 -0.7693 2.1073 +65338TIP3 H2 6078 5.710 1.504 9.411 1.9644 0.2758 -1.1897 +65339TIP3 OH2 6079 5.988 6.516 13.158 -0.1040 0.8330 -0.3968 +65339TIP3 H1 6080 6.061 6.568 13.124 -1.0327 1.1005 -2.1107 +65339TIP3 H2 6081 5.985 6.440 13.101 -0.9402 0.6417 -0.1063 +65340TIP3 OH2 6082 11.464 4.281 10.771 0.4766 -0.3663 -0.2078 +65340TIP3 H1 6083 11.370 4.298 10.773 0.2642 -1.3836 -0.9583 +65340TIP3 H2 6084 11.484 4.274 10.677 1.7261 2.0615 -0.2098 +65341TIP3 OH2 6085 1.440 9.408 10.042 -0.0009 -0.9821 -0.0540 +65341TIP3 H1 6086 1.482 9.477 9.991 -1.5228 1.0005 1.2214 +65341TIP3 H2 6087 1.469 9.422 10.132 -0.8788 -1.5626 0.3418 +65342TIP3 OH2 6088 10.475 2.581 12.147 0.3513 0.1130 -0.4797 +65342TIP3 H1 6089 10.429 2.560 12.228 1.5781 -3.0342 -0.4655 +65342TIP3 H2 6090 10.564 2.605 12.176 0.3687 0.4819 -0.8288 +65343TIP3 OH2 6091 10.742 10.816 9.999 -0.3582 0.0471 -0.2710 +65343TIP3 H1 6092 10.776 10.842 9.914 0.5779 -0.5595 -0.0995 +65343TIP3 H2 6093 10.767 10.724 10.008 -0.3962 0.1144 0.6829 +65344TIP3 OH2 6094 8.039 2.751 13.198 0.4533 -0.0030 -0.4505 +65344TIP3 H1 6095 8.085 2.730 13.117 -1.2056 4.3634 -2.8275 +65344TIP3 H2 6096 7.958 2.794 13.170 -1.3812 -0.3564 3.5899 +65345TIP3 OH2 6097 4.666 0.635 11.115 0.6737 -0.0157 0.0709 +65345TIP3 H1 6098 4.696 0.724 11.132 -0.4737 0.2900 0.5699 +65345TIP3 H2 6099 4.640 0.635 11.023 1.0403 0.0478 -0.0361 +65346TIP3 OH2 6100 6.323 0.392 13.940 1.2254 -0.6999 0.2870 +65346TIP3 H1 6101 6.304 0.454 14.011 3.8454 -2.0508 2.3609 +65346TIP3 H2 6102 6.356 0.446 13.869 -0.6936 0.6228 0.3018 +65347TIP3 OH2 6103 6.820 8.085 12.262 0.1023 -0.5167 -0.5970 +65347TIP3 H1 6104 6.743 8.049 12.306 -0.2904 0.1661 -0.7225 +65347TIP3 H2 6105 6.846 8.016 12.200 -1.2206 -0.2133 -1.5261 +65348TIP3 OH2 6106 7.781 8.853 11.760 -0.4079 -0.0785 -0.8444 +65348TIP3 H1 6107 7.765 8.761 11.740 -0.8008 -0.9134 2.6318 +65348TIP3 H2 6108 7.694 8.889 11.777 -0.1431 0.5650 -0.8436 +65349TIP3 OH2 6109 5.712 4.854 12.042 -0.0916 -0.0223 0.6504 +65349TIP3 H1 6110 5.766 4.881 12.117 3.1789 -0.7587 -1.2482 +65349TIP3 H2 6111 5.765 4.789 11.996 -2.3500 -0.2757 -1.8380 +65350TIP3 OH2 6112 6.588 7.482 11.473 0.0467 -0.4213 -0.1993 +65350TIP3 H1 6113 6.660 7.524 11.426 -0.7416 -0.5841 -1.6143 +65350TIP3 H2 6114 6.619 7.392 11.489 0.4215 -0.2874 -0.1500 +65351TIP3 OH2 6115 6.020 1.069 13.757 0.6077 0.2760 0.1756 +65351TIP3 H1 6116 6.076 1.029 13.690 -0.9787 -0.9957 -0.4526 +65351TIP3 H2 6117 5.979 1.143 13.712 1.0209 0.6101 0.3424 +65352TIP3 OH2 6118 9.386 8.152 14.096 0.4393 0.3678 0.1066 +65352TIP3 H1 6119 9.342 8.158 14.181 -0.5179 -1.9741 -0.1536 +65352TIP3 H2 6120 9.349 8.074 14.055 0.9198 1.3918 -2.4740 +65353TIP3 OH2 6121 1.925 1.694 8.433 0.2404 -0.1006 -0.0740 +65353TIP3 H1 6122 1.967 1.779 8.422 -1.0606 0.5047 -0.4559 +65353TIP3 H2 6123 1.990 1.631 8.401 0.8174 0.8195 -0.7508 +65354TIP3 OH2 6124 4.100 1.768 8.092 -0.6485 -0.1474 -0.4092 +65354TIP3 H1 6125 4.170 1.705 8.111 0.3062 1.1114 0.3927 +65354TIP3 H2 6126 4.043 1.764 8.170 -1.1648 -0.7410 -0.8055 +65355TIP3 OH2 6127 3.946 10.678 8.676 0.2668 -0.0358 -0.3342 +65355TIP3 H1 6128 3.974 10.630 8.754 0.6803 -2.7727 -2.0077 +65355TIP3 H2 6129 3.919 10.764 8.708 2.7975 -0.1254 2.4673 +65356TIP3 OH2 6130 3.875 9.276 15.045 -0.0742 -0.2190 -0.6111 +65356TIP3 H1 6131 3.892 9.367 15.070 3.5130 -0.9182 0.0380 +65356TIP3 H2 6132 3.795 9.253 15.093 -0.5636 2.2798 -0.0745 +65357TIP3 OH2 6133 2.871 5.331 11.912 -0.3329 -0.0548 -0.1791 +65357TIP3 H1 6134 2.791 5.377 11.884 -0.2934 1.1022 1.4474 +65357TIP3 H2 6135 2.924 5.325 11.833 -1.6620 -0.0549 -1.1056 +65358TIP3 OH2 6136 0.532 1.473 9.470 0.3387 0.7380 0.1896 +65358TIP3 H1 6137 0.548 1.565 9.494 -1.2807 1.0399 0.2340 +65358TIP3 H2 6138 0.441 1.472 9.442 0.6526 -0.6683 -0.8451 +65359TIP3 OH2 6139 9.120 5.791 11.061 0.0221 -0.0862 -0.5576 +65359TIP3 H1 6140 9.209 5.794 11.026 0.2210 -2.4409 -0.4436 +65359TIP3 H2 6141 9.127 5.735 11.138 -1.4992 -0.0378 -0.3531 +65360TIP3 OH2 6142 10.668 7.407 11.566 0.0405 -0.2888 0.4924 +65360TIP3 H1 6143 10.620 7.447 11.493 -0.1864 0.0391 0.8186 +65360TIP3 H2 6144 10.760 7.429 11.550 -0.2401 1.8888 1.5954 +65361TIP3 OH2 6145 10.223 2.677 11.116 0.3147 0.5254 0.2709 +65361TIP3 H1 6146 10.280 2.671 11.192 1.5132 1.4168 -0.5251 +65361TIP3 H2 6147 10.157 2.742 11.140 0.9962 1.1968 0.3817 +65362TIP3 OH2 6148 4.661 7.207 8.633 0.3806 -0.3511 -0.6326 +65362TIP3 H1 6149 4.710 7.134 8.594 0.8898 -0.0932 -0.4896 +65362TIP3 H2 6150 4.661 7.187 8.727 0.2857 -0.3042 -0.6217 +65363TIP3 OH2 6151 4.985 7.050 9.939 -0.6270 0.2428 0.4215 +65363TIP3 H1 6152 4.891 7.031 9.939 -0.4043 -1.0952 -1.3123 +65363TIP3 H2 6153 5.017 7.013 9.857 1.1726 2.0060 0.2593 +65364TIP3 OH2 6154 2.884 6.668 9.865 -0.0345 -0.1071 0.0546 +65364TIP3 H1 6155 2.895 6.753 9.822 -1.5139 -0.4790 -1.1457 +65364TIP3 H2 6156 2.799 6.673 9.909 0.1935 -0.7203 0.5918 +65365TIP3 OH2 6157 4.611 -0.025 10.901 0.0600 -0.2418 -0.3606 +65365TIP3 H1 6158 4.575 0.064 10.902 0.2352 -0.1734 0.3394 +65365TIP3 H2 6159 4.705 -0.013 10.893 0.0352 -0.3842 -0.8820 +65366TIP3 OH2 6160 6.394 10.545 9.650 0.8209 -0.1219 -0.1540 +65366TIP3 H1 6161 6.449 10.534 9.727 0.6853 -0.8047 -0.1534 +65366TIP3 H2 6162 6.396 10.640 9.633 0.0952 0.1878 1.2535 +65367TIP3 OH2 6163 5.617 3.626 14.873 -0.0390 -0.7215 -0.0051 +65367TIP3 H1 6164 5.622 3.674 14.791 -0.0874 -1.4897 -0.4679 +65367TIP3 H2 6165 5.686 3.665 14.928 -1.7560 1.6479 0.6307 +65368TIP3 OH2 6166 8.834 4.024 13.823 -0.2183 0.0420 -0.1924 +65368TIP3 H1 6167 8.875 4.088 13.764 -0.7883 -0.4585 -1.1623 +65368TIP3 H2 6168 8.748 4.009 13.785 -0.8125 0.0842 1.0732 +65369TIP3 OH2 6169 0.942 10.196 10.160 0.2303 -0.3726 -0.0286 +65369TIP3 H1 6170 0.885 10.265 10.125 -1.8691 -1.5612 0.8172 +65369TIP3 H2 6171 0.945 10.130 10.090 -0.0433 -0.6351 0.2053 +65370TIP3 OH2 6172 1.105 6.542 13.017 1.0941 -0.6692 -0.3595 +65370TIP3 H1 6173 1.171 6.519 12.950 1.9372 -2.0865 0.8973 +65370TIP3 H2 6174 1.072 6.458 13.047 -0.4390 0.0100 -0.0889 +65371TIP3 OH2 6175 8.577 9.493 12.030 0.1450 0.0309 -0.6546 +65371TIP3 H1 6176 8.538 9.497 11.943 0.8097 1.6227 -0.9095 +65371TIP3 H2 6177 8.552 9.407 12.063 -2.2408 0.3391 -1.4232 +65372TIP3 OH2 6178 0.413 7.782 10.218 -0.6279 0.0827 -0.5161 +65372TIP3 H1 6179 0.492 7.739 10.248 -1.5477 -1.7362 -0.5836 +65372TIP3 H2 6180 0.444 7.862 10.176 1.0230 0.2592 0.9343 +65373TIP3 OH2 6181 11.512 9.296 13.770 -0.1044 0.1526 0.5835 +65373TIP3 H1 6182 11.445 9.329 13.711 0.2534 -0.6268 -0.2756 +65373TIP3 H2 6183 11.595 9.312 13.724 0.3830 1.6574 1.8727 +65374TIP3 OH2 6184 2.851 0.665 12.465 0.1025 -0.1843 -0.3620 +65374TIP3 H1 6185 2.779 0.655 12.403 -0.1296 0.8174 -0.2738 +65374TIP3 H2 6186 2.810 0.651 12.551 0.3120 -1.0160 -0.3864 +65375TIP3 OH2 6187 9.349 9.231 9.023 0.1826 0.1024 0.3028 +65375TIP3 H1 6188 9.394 9.302 9.068 2.6621 -1.5800 0.6441 +65375TIP3 H2 6189 9.326 9.169 9.092 -0.3922 -0.2493 -0.1898 +65376TIP3 OH2 6190 0.251 3.728 13.347 -0.9858 0.1724 0.3127 +65376TIP3 H1 6191 0.220 3.685 13.267 -0.5790 0.8529 -0.2179 +65376TIP3 H2 6192 0.234 3.664 13.416 0.8314 -1.4265 -0.6199 +65377TIP3 OH2 6193 7.083 5.855 11.555 -0.2475 -0.0941 -0.5964 +65377TIP3 H1 6194 7.014 5.842 11.491 -0.7523 3.5911 -1.0538 +65377TIP3 H2 6195 7.154 5.898 11.506 -0.6038 2.7484 1.1070 +65378TIP3 OH2 6196 10.248 10.248 11.612 -0.0335 0.5937 0.2288 +65378TIP3 H1 6197 10.156 10.275 11.604 -0.5614 -1.1906 0.0374 +65378TIP3 H2 6198 10.293 10.328 11.639 -1.7401 1.3664 0.9665 +65379TIP3 OH2 6199 6.587 5.086 14.922 0.8974 0.5267 0.1272 +65379TIP3 H1 6200 6.613 5.067 14.832 0.3110 1.4076 -0.2445 +65379TIP3 H2 6201 6.648 5.154 14.951 -0.3471 1.9022 -0.4132 +65380TIP3 OH2 6202 1.025 3.032 9.155 0.8238 -0.3069 -0.6219 +65380TIP3 H1 6203 0.994 3.057 9.069 1.7284 -0.7733 -1.0961 +65380TIP3 H2 6204 0.951 3.050 9.214 0.0169 -0.4946 -1.5620 +65381TIP3 OH2 6205 9.725 11.361 13.027 0.3244 -0.2940 -0.0273 +65381TIP3 H1 6206 9.781 11.346 13.103 1.3899 0.4692 -0.6223 +65381TIP3 H2 6207 9.708 11.273 12.993 1.6062 -0.5394 -0.1176 +65382TIP3 OH2 6208 2.088 5.212 13.657 -0.6082 -0.0610 -0.7359 +65382TIP3 H1 6209 2.047 5.130 13.683 1.1355 -0.3223 1.4639 +65382TIP3 H2 6210 2.083 5.267 13.736 1.1872 0.7013 -1.1133 +65383TIP3 OH2 6211 7.516 0.209 12.589 0.0727 0.3799 -0.0920 +65383TIP3 H1 6212 7.551 0.132 12.634 -2.4253 -0.2464 1.0018 +65383TIP3 H2 6213 7.507 0.181 12.497 -3.4504 -1.8974 0.7092 +65384TIP3 OH2 6214 10.714 9.393 8.127 0.0961 -0.0950 0.0694 +65384TIP3 H1 6215 10.687 9.485 8.115 -2.1231 -0.7364 -0.2936 +65384TIP3 H2 6216 10.807 9.393 8.103 0.1616 2.0559 0.0745 +65385TIP3 OH2 6217 4.091 8.425 12.388 0.0909 -0.0399 0.8371 +65385TIP3 H1 6218 4.119 8.387 12.472 0.0858 0.6511 1.1616 +65385TIP3 H2 6219 4.036 8.358 12.349 0.8022 -0.7298 0.9809 +65386TIP3 OH2 6220 6.999 1.308 14.865 0.2141 -0.3603 -0.0688 +65386TIP3 H1 6221 7.004 1.315 14.960 -1.0566 -0.2779 0.0155 +65386TIP3 H2 6222 7.059 1.375 14.832 0.7133 -0.4369 0.6738 +65387TIP3 OH2 6223 3.782 0.266 9.834 0.1489 0.2997 -0.3047 +65387TIP3 H1 6224 3.711 0.300 9.889 1.7545 0.6743 1.6865 +65387TIP3 H2 6225 3.789 0.329 9.763 -1.2106 0.4765 -0.3204 +65388TIP3 OH2 6226 10.169 7.214 14.440 0.2108 0.6836 -0.7099 +65388TIP3 H1 6227 10.187 7.151 14.510 -0.6601 -0.1563 -1.2054 +65388TIP3 H2 6228 10.088 7.257 14.466 -0.5086 -0.1392 -1.5074 +65389TIP3 OH2 6229 9.926 2.283 13.953 0.3350 0.1184 0.2539 +65389TIP3 H1 6230 9.936 2.373 13.924 0.1496 0.3143 0.7913 +65389TIP3 H2 6231 9.925 2.231 13.872 -1.6161 0.7826 -0.1994 +65390TIP3 OH2 6232 4.173 2.759 9.439 -0.2969 0.3729 0.7171 +65390TIP3 H1 6233 4.215 2.830 9.487 -2.2292 1.2858 1.1328 +65390TIP3 H2 6234 4.092 2.741 9.487 -1.5319 0.2479 -1.3038 +65391TIP3 OH2 6235 8.425 7.394 12.682 -0.1460 -0.6641 -0.5648 +65391TIP3 H1 6236 8.493 7.462 12.676 1.2712 -2.0005 -0.2781 +65391TIP3 H2 6237 8.454 7.326 12.621 -0.7935 -1.6374 0.1908 +65392TIP3 OH2 6238 1.490 10.100 11.266 0.1179 0.6781 0.2080 +65392TIP3 H1 6239 1.471 10.186 11.306 1.2312 1.5065 -0.9501 +65392TIP3 H2 6240 1.473 10.113 11.173 1.4854 0.0141 -0.1531 +65393TIP3 OH2 6241 3.121 7.864 15.073 -0.1854 -0.5681 -0.1912 +65393TIP3 H1 6242 3.151 7.829 14.988 1.7752 -1.1280 0.6653 +65393TIP3 H2 6243 3.039 7.818 15.090 0.2443 -1.6912 -1.0251 +65394TIP3 OH2 6244 8.405 9.500 7.178 0.1560 0.8018 0.0958 +65394TIP3 H1 6245 8.422 9.435 7.247 0.6108 -0.7269 -1.3842 +65394TIP3 H2 6246 8.314 9.487 7.154 0.1358 0.9883 0.0718 +65395TIP3 OH2 6247 5.061 4.356 10.244 -0.4030 0.3615 0.9069 +65395TIP3 H1 6248 5.120 4.289 10.279 0.9605 1.1781 0.2385 +65395TIP3 H2 6249 4.980 4.346 10.295 0.0030 -1.3369 1.2628 +65396TIP3 OH2 6250 1.780 11.254 13.348 0.1032 -0.2233 -0.1227 +65396TIP3 H1 6251 1.776 11.297 13.263 0.9831 0.7753 0.3161 +65396TIP3 H2 6252 1.788 11.326 13.411 0.3534 -0.9784 0.7352 +65397TIP3 OH2 6253 1.744 9.989 11.120 0.2193 -0.1391 0.5197 +65397TIP3 H1 6254 1.769 9.909 11.165 -0.2494 -2.1702 -2.5505 +65397TIP3 H2 6255 1.667 10.020 11.168 0.9111 -1.0136 2.2691 +65398TIP3 OH2 6256 0.433 1.976 13.962 0.4480 -0.3189 0.5614 +65398TIP3 H1 6257 0.512 1.931 13.934 0.7024 -0.4961 1.5567 +65398TIP3 H2 6258 0.372 1.965 13.888 0.4923 -2.2783 0.7651 +65399TIP3 OH2 6259 6.994 6.748 14.136 0.4114 -0.2600 0.7195 +65399TIP3 H1 6260 7.046 6.670 14.115 1.9510 1.4900 -2.8596 +65399TIP3 H2 6261 6.910 6.733 14.093 -0.3402 -1.0094 2.3625 +65400TIP3 OH2 6262 0.398 11.516 14.380 -0.1498 0.0642 -0.0029 +65400TIP3 H1 6263 0.336 11.474 14.439 0.9462 -2.2391 -0.3807 +65400TIP3 H2 6264 0.447 11.576 14.436 -0.7109 -0.3100 0.9183 +65401TIP3 OH2 6265 8.000 10.610 11.436 -0.4892 -0.0701 0.0898 +65401TIP3 H1 6266 7.908 10.632 11.454 -0.6153 -0.5943 0.0891 +65401TIP3 H2 6267 8.033 10.576 11.519 0.5756 2.9102 1.0247 +65402TIP3 OH2 6268 4.699 11.228 8.225 -0.4362 0.1388 0.0941 +65402TIP3 H1 6269 4.623 11.279 8.254 -1.5067 1.2472 -4.0052 +65402TIP3 H2 6270 4.665 11.139 8.214 -1.6691 0.8559 -2.8498 +65403TIP3 OH2 6271 8.880 1.543 14.009 -0.2458 -0.1219 0.4373 +65403TIP3 H1 6272 8.881 1.461 14.059 1.0860 0.2028 0.9748 +65403TIP3 H2 6273 8.898 1.611 14.074 -2.3656 0.7390 0.1798 +65404TIP3 OH2 6274 2.502 7.263 14.222 0.7319 -0.5330 -0.3492 +65404TIP3 H1 6275 2.469 7.180 14.255 0.2053 -0.2561 -0.1614 +65404TIP3 H2 6276 2.523 7.313 14.301 -1.4608 0.5077 -0.3705 +65405TIP3 OH2 6277 9.417 7.407 12.305 -0.4815 0.4050 0.6933 +65405TIP3 H1 6278 9.416 7.490 12.354 0.7757 2.6261 -2.6552 +65405TIP3 H2 6279 9.363 7.425 12.227 -1.9471 -2.7281 0.8457 +65406TIP3 OH2 6280 10.874 4.787 11.792 -0.0186 0.6540 0.3364 +65406TIP3 H1 6281 10.951 4.778 11.735 0.0226 3.4789 -0.1689 +65406TIP3 H2 6282 10.895 4.861 11.849 -0.1121 -1.9479 4.1098 +65407TIP3 OH2 6283 10.624 1.321 9.688 -0.5252 0.2399 0.3649 +65407TIP3 H1 6284 10.664 1.244 9.648 -0.7352 1.0463 -1.5171 +65407TIP3 H2 6285 10.655 1.395 9.636 -2.8212 1.0998 0.0703 +65408TIP3 OH2 6286 5.339 11.521 11.749 0.1398 0.5027 -0.5946 +65408TIP3 H1 6287 5.245 11.509 11.739 0.0654 0.6854 -0.0887 +65408TIP3 H2 6288 5.357 11.499 11.840 0.9183 -1.7310 -1.2114 +65409TIP3 OH2 6289 5.202 5.970 16.152 -0.0033 0.1629 0.2785 +65409TIP3 H1 6290 5.232 6.057 16.124 -2.5572 0.2827 -2.5565 +65409TIP3 H2 6291 5.262 5.910 16.107 0.0208 0.4342 -0.0613 +65410TIP3 OH2 6292 2.069 5.153 10.627 0.1503 -0.3482 0.5453 +65410TIP3 H1 6293 2.156 5.177 10.597 -0.0148 -1.1828 -0.6773 +65410TIP3 H2 6294 2.056 5.203 10.708 0.6644 1.9188 -0.7030 +65411TIP3 OH2 6295 1.245 7.452 13.183 0.5759 0.3720 -0.0895 +65411TIP3 H1 6296 1.170 7.401 13.216 0.4113 0.9371 0.4312 +65411TIP3 H2 6297 1.288 7.484 13.263 1.2297 0.2625 -0.3923 +65412TIP3 OH2 6298 5.906 3.438 11.787 -0.2824 0.2065 0.1086 +65412TIP3 H1 6299 5.819 3.403 11.806 0.2484 -0.4126 1.5745 +65412TIP3 H2 6300 5.941 3.463 11.873 1.3825 -0.5594 -0.3048 +65413TIP3 OH2 6301 8.058 7.918 8.972 -0.2043 -0.1325 0.4524 +65413TIP3 H1 6302 7.968 7.899 8.997 -0.0512 -0.2573 0.9170 +65413TIP3 H2 6303 8.081 7.846 8.912 -0.4307 -0.0643 0.2800 +65414TIP3 OH2 6304 11.411 4.982 14.121 -0.4466 -0.3491 -0.1683 +65414TIP3 H1 6305 11.442 5.045 14.056 1.5098 -1.9752 -0.8862 +65414TIP3 H2 6306 11.444 5.016 14.204 -1.2122 0.6457 -0.2410 +65415TIP3 OH2 6307 1.487 5.980 10.333 0.5757 -0.4435 -0.1703 +65415TIP3 H1 6308 1.439 6.033 10.268 1.4469 1.2339 0.4806 +65415TIP3 H2 6309 1.578 6.008 10.323 0.4726 1.5337 3.2137 +65416TIP3 OH2 6310 4.147 9.799 9.953 -0.2632 1.1637 -0.1650 +65416TIP3 H1 6311 4.163 9.886 9.989 -1.1532 0.7137 1.3990 +65416TIP3 H2 6312 4.059 9.805 9.915 0.4321 1.4632 -1.7939 +65417TIP3 OH2 6313 6.218 8.672 8.815 -0.9694 -0.0960 0.1149 +65417TIP3 H1 6314 6.250 8.741 8.873 -0.4144 0.6639 -1.0695 +65417TIP3 H2 6315 6.158 8.716 8.756 -0.8742 -0.6918 -0.4410 +65418TIP3 OH2 6316 3.868 1.446 13.732 -0.4873 0.4855 -0.5242 +65418TIP3 H1 6317 3.845 1.362 13.692 1.2621 -0.7508 0.9125 +65418TIP3 H2 6318 3.895 1.501 13.658 -0.9649 -0.4570 -1.4195 +65419TIP3 OH2 6319 10.142 10.464 12.211 -0.5277 0.6183 0.9028 +65419TIP3 H1 6320 10.068 10.517 12.240 -0.5956 -0.4995 2.9872 +65419TIP3 H2 6321 10.213 10.488 12.270 0.1137 0.0434 0.3793 +65420TIP3 OH2 6322 0.232 7.409 14.219 -0.5171 -0.2650 -0.5691 +65420TIP3 H1 6323 0.327 7.410 14.232 -0.3368 -0.1635 -1.7641 +65420TIP3 H2 6324 0.201 7.337 14.274 -0.0012 0.8352 1.2484 +65421TIP3 OH2 6325 5.825 0.887 13.797 0.1765 -0.6378 -0.6879 +65421TIP3 H1 6326 5.830 0.872 13.891 -1.8087 -0.8352 -0.5738 +65421TIP3 H2 6327 5.892 0.953 13.779 0.2760 -0.2789 0.9267 +65422TIP3 OH2 6328 8.968 8.392 14.625 0.2694 -0.2335 0.3131 +65422TIP3 H1 6329 9.025 8.328 14.667 0.7207 -0.1771 -0.1957 +65422TIP3 H2 6330 8.945 8.454 14.695 1.9467 0.5214 0.2472 +65423TIP3 OH2 6331 8.560 7.960 10.696 0.0241 -0.1927 0.3551 +65423TIP3 H1 6332 8.545 7.888 10.634 2.0115 -1.4147 1.2000 +65423TIP3 H2 6333 8.500 8.028 10.668 -0.1797 -1.2529 -2.0138 +65424TIP3 OH2 6334 9.065 5.048 11.835 -0.0974 0.1330 -0.4626 +65424TIP3 H1 6335 9.142 4.995 11.852 -0.0073 0.0934 -0.9687 +65424TIP3 H2 6336 9.100 5.137 11.821 0.1159 -0.2370 -2.7735 +65425TIP3 OH2 6337 5.559 1.699 12.586 0.0236 -0.0757 0.4310 +65425TIP3 H1 6338 5.509 1.621 12.562 -0.0889 0.4309 -1.0919 +65425TIP3 H2 6339 5.604 1.675 12.666 0.6429 -2.0316 -0.4441 +65426TIP3 OH2 6340 9.377 3.979 10.817 -0.7237 0.7128 0.6372 +65426TIP3 H1 6341 9.429 3.903 10.791 -2.0555 -0.3732 1.0620 +65426TIP3 H2 6342 9.443 4.046 10.838 0.4650 -0.1143 -0.2931 +65427TIP3 OH2 6343 1.727 4.696 14.927 0.6957 0.3740 -0.3773 +65427TIP3 H1 6344 1.686 4.617 14.893 -1.0606 0.5708 1.1159 +65427TIP3 H2 6345 1.689 4.767 14.876 1.9538 0.3366 -1.4282 +65428TIP3 OH2 6346 9.467 2.037 13.059 -0.6489 0.3486 -0.3877 +65428TIP3 H1 6347 9.372 2.029 13.066 -0.6929 1.7630 1.3825 +65428TIP3 H2 6348 9.501 2.005 13.142 0.1668 2.5499 0.2107 +65429TIP3 OH2 6349 9.848 2.801 9.098 -0.0114 0.3394 -0.1018 +65429TIP3 H1 6350 9.934 2.791 9.056 -0.6201 -0.0666 -1.3157 +65429TIP3 H2 6351 9.860 2.766 9.186 0.6836 -1.2459 -0.7750 +65430TIP3 OH2 6352 5.799 9.563 7.088 -0.4834 -0.4544 -0.6080 +65430TIP3 H1 6353 5.779 9.638 7.033 -0.9586 -0.7401 -0.8353 +65430TIP3 H2 6354 5.725 9.556 7.148 0.2234 0.1004 0.3566 +65431TIP3 OH2 6355 1.688 3.606 10.693 0.3267 -0.4601 0.0277 +65431TIP3 H1 6356 1.611 3.659 10.713 0.8481 0.5820 -0.6241 +65431TIP3 H2 6357 1.655 3.533 10.641 -0.9225 -2.6647 3.5549 +65432TIP3 OH2 6358 9.888 10.758 11.535 -0.4157 -0.5992 0.2757 +65432TIP3 H1 6359 9.970 10.789 11.573 -0.3534 0.1620 -0.4557 +65432TIP3 H2 6360 9.833 10.737 11.610 -0.5879 1.6442 0.8380 +65433TIP3 OH2 6361 6.241 0.310 9.960 -0.3982 -0.0209 -0.1892 +65433TIP3 H1 6362 6.263 0.374 9.893 -0.5335 2.4431 1.9450 +65433TIP3 H2 6363 6.228 0.362 10.039 0.8378 -2.8124 2.0436 +65434TIP3 OH2 6364 6.316 0.319 13.413 0.4085 -0.5218 -0.4302 +65434TIP3 H1 6365 6.365 0.265 13.476 0.2512 0.5596 0.6489 +65434TIP3 H2 6366 6.373 0.394 13.396 -0.0464 -0.2312 -0.6972 +65435TIP3 OH2 6367 7.805 11.370 14.580 -0.1347 0.2197 -0.4343 +65435TIP3 H1 6368 7.767 11.403 14.662 -0.0769 1.1575 -0.7755 +65435TIP3 H2 6369 7.763 11.285 14.567 -1.2598 0.7221 -0.2051 +65436TIP3 OH2 6370 4.851 7.157 10.899 0.5751 -0.3219 0.3001 +65436TIP3 H1 6371 4.831 7.230 10.958 -0.3156 -1.1826 1.0917 +65436TIP3 H2 6372 4.903 7.097 10.953 -0.5622 -1.2876 0.3356 +65437TIP3 OH2 6373 5.465 10.983 13.519 -0.7894 -0.8784 -0.4721 +65437TIP3 H1 6374 5.520 11.054 13.551 -0.5960 -1.0047 -0.5272 +65437TIP3 H2 6375 5.376 11.018 13.524 -0.5397 0.3141 -2.7865 +65438TIP3 OH2 6376 7.773 9.859 10.795 0.4304 0.8568 -0.5940 +65438TIP3 H1 6377 7.833 9.933 10.782 1.7829 0.0001 0.5013 +65438TIP3 H2 6378 7.809 9.789 10.742 0.3047 0.3698 -0.0400 +65439TIP3 OH2 6379 7.103 5.696 10.690 0.1322 0.6805 0.3922 +65439TIP3 H1 6380 7.076 5.637 10.761 1.5708 0.0277 0.4343 +65439TIP3 H2 6381 7.024 5.705 10.635 0.2031 -2.5156 -0.4427 +65440TIP3 OH2 6382 7.676 0.732 9.494 0.0561 -0.6276 0.2847 +65440TIP3 H1 6383 7.643 0.785 9.421 -1.5880 -1.6298 0.2325 +65440TIP3 H2 6384 7.607 0.737 9.560 1.1652 -0.3884 1.4602 +65441TIP3 OH2 6385 2.449 9.930 10.202 -0.0530 -0.8232 -1.0391 +65441TIP3 H1 6386 2.530 9.897 10.241 -1.7044 -2.5309 1.2319 +65441TIP3 H2 6387 2.413 9.855 10.154 -1.9778 -1.3645 1.0221 +65442TIP3 OH2 6388 4.363 5.862 7.177 0.3318 -0.1403 0.3376 +65442TIP3 H1 6389 4.393 5.915 7.252 -0.9319 -0.9570 1.4639 +65442TIP3 H2 6390 4.269 5.852 7.191 0.4342 -2.1919 -0.1547 +65443TIP3 OH2 6391 6.766 0.129 11.962 0.5544 0.1007 0.7883 +65443TIP3 H1 6392 6.681 0.111 11.920 0.5968 -2.0058 1.4851 +65443TIP3 H2 6393 6.793 0.044 11.997 2.5265 0.9379 1.3922 +65444TIP3 OH2 6394 9.975 0.599 8.619 0.5579 0.2529 0.2825 +65444TIP3 H1 6395 9.918 0.639 8.685 0.9057 1.2629 -0.0017 +65444TIP3 H2 6396 9.973 0.660 8.545 1.8224 0.2088 0.1825 +65445TIP3 OH2 6397 6.210 11.311 13.349 -0.2588 -0.4542 0.8367 +65445TIP3 H1 6398 6.195 11.405 13.348 0.3346 -0.3582 0.4535 +65445TIP3 H2 6399 6.147 11.276 13.285 -0.2993 -0.2880 0.7857 +65446TIP3 OH2 6400 5.921 2.755 9.902 -0.1760 0.0787 -0.0316 +65446TIP3 H1 6401 5.857 2.826 9.910 0.0294 0.4486 -1.4345 +65446TIP3 H2 6402 5.868 2.675 9.901 -0.4886 0.2772 0.3934 +65447TIP3 OH2 6403 8.556 8.800 8.718 -0.5130 -0.4631 -0.3450 +65447TIP3 H1 6404 8.469 8.795 8.757 -0.4517 1.5543 0.2008 +65447TIP3 H2 6405 8.605 8.728 8.756 -1.7851 -1.3022 -0.2596 +65448TIP3 OH2 6406 9.074 11.365 11.792 0.2153 -0.6194 0.7663 +65448TIP3 H1 6407 9.028 11.375 11.875 -0.2128 0.4262 0.4174 +65448TIP3 H2 6408 9.164 11.342 11.818 -0.0660 -0.9429 1.4925 +65449TIP3 OH2 6409 6.161 1.404 12.741 -0.3590 0.0277 1.0604 +65449TIP3 H1 6410 6.103 1.472 12.776 -0.3268 0.5128 0.1979 +65449TIP3 H2 6411 6.101 1.343 12.696 -0.2596 0.2587 0.6057 +65450TIP3 OH2 6412 6.239 6.476 13.658 0.3105 0.0392 -0.0712 +65450TIP3 H1 6413 6.198 6.393 13.683 0.9517 -0.5680 -0.9634 +65450TIP3 H2 6414 6.331 6.454 13.642 0.2179 0.6179 -1.6468 +65451TIP3 OH2 6415 2.804 10.404 14.495 -0.0313 0.5376 -0.1666 +65451TIP3 H1 6416 2.768 10.491 14.511 0.2136 0.6345 -0.1255 +65451TIP3 H2 6417 2.729 10.350 14.471 -0.0865 0.9231 -0.8778 +65452TIP3 OH2 6418 8.813 11.098 9.155 -0.4205 0.1546 0.6950 +65452TIP3 H1 6419 8.890 11.154 9.162 1.6559 -2.5789 1.6000 +65452TIP3 H2 6420 8.809 11.074 9.062 -0.9513 1.2036 0.4233 +65453TIP3 OH2 6421 5.127 10.566 10.670 -0.0616 -0.3930 -0.0238 +65453TIP3 H1 6422 5.209 10.614 10.677 0.0264 -0.5734 0.1651 +65453TIP3 H2 6423 5.080 10.586 10.751 -0.1313 -0.4276 -0.0555 +65454TIP3 OH2 6424 6.141 11.084 9.988 -0.1792 0.2454 0.0951 +65454TIP3 H1 6425 6.163 11.108 10.078 -1.0767 -2.3264 1.0723 +65454TIP3 H2 6426 6.184 11.000 9.974 -1.2518 -0.0967 -1.3957 +65455TIP3 OH2 6427 11.600 10.393 13.345 0.0466 0.0570 0.7754 +65455TIP3 H1 6428 11.557 10.308 13.336 -1.0500 0.4051 2.3141 +65455TIP3 H2 6429 11.558 10.448 13.280 -0.6615 -0.0676 1.1160 +65456TIP3 OH2 6430 1.785 10.085 9.467 -0.1216 0.1071 0.1924 +65456TIP3 H1 6431 1.722 10.127 9.409 -1.5475 -1.1365 0.7468 +65456TIP3 H2 6432 1.786 9.993 9.438 -0.4263 -0.4067 1.7421 +65457TIP3 OH2 6433 0.107 8.974 11.685 0.4089 0.4518 0.5483 +65457TIP3 H1 6434 0.083 9.066 11.681 1.2544 0.8167 2.7805 +65457TIP3 H2 6435 0.190 8.968 11.637 0.2296 0.7764 0.1905 +65458TIP3 OH2 6436 4.380 1.802 14.947 -0.1379 0.0336 0.7102 +65458TIP3 H1 6437 4.388 1.774 15.038 1.3807 -1.4275 0.1861 +65458TIP3 H2 6438 4.318 1.740 14.908 -0.8326 0.6923 0.7499 +65459TIP3 OH2 6439 2.430 8.017 14.924 -0.0841 0.0843 0.4544 +65459TIP3 H1 6440 2.414 8.097 14.974 -3.2029 0.7617 -1.3587 +65459TIP3 H2 6441 2.422 8.044 14.833 0.0967 -2.0706 -0.2599 +65460TIP3 OH2 6442 7.712 6.088 13.923 0.6155 -0.2286 -0.1445 +65460TIP3 H1 6443 7.741 6.008 13.879 -0.7985 -0.2391 -1.1050 +65460TIP3 H2 6444 7.729 6.072 14.016 1.3428 -1.1982 -0.4329 +65461TIP3 OH2 6445 7.427 9.426 13.357 -0.2586 0.2371 -0.1876 +65461TIP3 H1 6446 7.406 9.487 13.427 2.4312 -0.2780 1.2127 +65461TIP3 H2 6447 7.500 9.468 13.310 -0.1843 -0.6663 -0.9049 +65462TIP3 OH2 6448 8.947 0.083 12.922 -0.2535 -0.0579 -0.5173 +65462TIP3 H1 6449 8.923 0.128 12.841 -0.2563 -0.2163 -0.6035 +65462TIP3 H2 6450 8.929 0.148 12.991 1.9655 0.9511 -0.7966 +65463TIP3 OH2 6451 4.866 8.521 14.270 0.2384 0.2103 -0.1988 +65463TIP3 H1 6452 4.848 8.603 14.224 -2.0651 -0.2458 -0.2409 +65463TIP3 H2 6453 4.821 8.455 14.218 -0.5744 -0.6310 1.4987 +65464TIP3 OH2 6454 7.258 8.561 12.807 0.1561 -0.2961 0.5339 +65464TIP3 H1 6455 7.263 8.646 12.763 2.2971 -0.6359 0.0349 +65464TIP3 H2 6456 7.251 8.582 12.900 0.6628 0.4179 0.4141 +65465TIP3 OH2 6457 7.648 1.887 12.767 0.4142 0.2114 -1.1077 +65465TIP3 H1 6458 7.585 1.939 12.718 0.3202 1.0038 -0.1830 +65465TIP3 H2 6459 7.684 1.948 12.832 -0.3004 -1.0754 0.5587 +65466TIP3 OH2 6460 11.398 9.080 14.844 -0.0359 0.1910 0.3955 +65466TIP3 H1 6461 11.407 9.131 14.925 -1.0477 -0.1150 0.7127 +65466TIP3 H2 6462 11.315 9.035 14.853 0.1161 -0.3102 -0.5726 +65467TIP3 OH2 6463 3.905 10.913 11.774 0.0282 -0.2837 -0.3167 +65467TIP3 H1 6464 3.913 10.941 11.682 -1.4365 -1.7085 -0.9329 +65467TIP3 H2 6465 3.865 10.988 11.818 2.1245 1.0083 -0.4478 +65468TIP3 OH2 6466 5.707 5.265 9.224 0.0783 0.1008 -0.0933 +65468TIP3 H1 6467 5.733 5.264 9.132 -0.0914 -1.2125 -0.1522 +65468TIP3 H2 6468 5.612 5.263 9.222 -0.0222 2.3704 0.1300 +65469TIP3 OH2 6469 10.732 8.179 9.227 -0.1488 -0.7907 0.0839 +65469TIP3 H1 6470 10.660 8.154 9.285 -0.8195 -0.2960 -0.5113 +65469TIP3 H2 6471 10.704 8.263 9.189 1.5096 0.3124 1.1518 +65470TIP3 OH2 6472 6.111 9.445 11.863 -0.6493 0.2374 -0.4124 +65470TIP3 H1 6473 6.042 9.477 11.804 -1.1468 2.0875 1.0747 +65470TIP3 H2 6474 6.114 9.510 11.934 0.8085 -1.2220 0.9427 +65471TIP3 OH2 6475 4.239 10.814 12.696 0.1228 0.4364 0.4684 +65471TIP3 H1 6476 4.316 10.775 12.654 2.5781 2.9317 2.2780 +65471TIP3 H2 6477 4.231 10.769 12.779 -2.1042 -1.5731 -0.7214 +65472TIP3 OH2 6478 2.496 5.449 11.129 0.5396 -0.4860 -0.0443 +65472TIP3 H1 6479 2.448 5.505 11.191 -0.6333 -2.1332 0.5904 +65472TIP3 H2 6480 2.532 5.511 11.065 1.4538 1.2444 1.9989 +65473TIP3 OH2 6481 7.996 7.842 13.750 -0.0884 0.1952 -0.1232 +65473TIP3 H1 6482 8.090 7.825 13.738 -0.3836 -0.3793 -1.9940 +65473TIP3 H2 6483 7.961 7.841 13.661 -2.1666 -1.3752 0.6344 +65474TIP3 OH2 6484 2.951 4.788 11.276 -0.0343 0.0450 0.2023 +65474TIP3 H1 6485 3.007 4.726 11.323 -0.8232 -0.5307 0.3906 +65474TIP3 H2 6486 2.898 4.830 11.343 -0.0273 0.4009 -0.0066 +65475TIP3 OH2 6487 5.590 9.476 10.659 0.3300 0.0606 -0.2928 +65475TIP3 H1 6488 5.512 9.513 10.700 0.4553 -0.0616 0.0522 +65475TIP3 H2 6489 5.557 9.403 10.607 0.2208 -0.0179 -0.1137 +65476TIP3 OH2 6490 5.497 4.030 12.769 -0.2828 -0.3380 -0.3713 +65476TIP3 H1 6491 5.448 4.067 12.842 0.1009 -1.0864 0.2870 +65476TIP3 H2 6492 5.587 4.024 12.801 0.0835 0.1942 -1.2475 +65477TIP3 OH2 6493 1.492 7.475 11.089 0.6186 -0.3577 0.4309 +65477TIP3 H1 6494 1.430 7.410 11.055 -1.2992 1.3834 0.4087 +65477TIP3 H2 6495 1.475 7.478 11.183 1.5382 -0.7187 0.6163 +65478TIP3 OH2 6496 9.923 2.634 10.168 -0.4641 0.4445 0.2174 +65478TIP3 H1 6497 9.888 2.567 10.227 -1.2669 0.3113 -0.3828 +65478TIP3 H2 6498 9.989 2.589 10.116 -1.5007 -0.1077 -0.6800 +65479TIP3 OH2 6499 6.411 5.749 11.892 -0.0228 -0.3382 0.4802 +65479TIP3 H1 6500 6.477 5.817 11.880 0.0210 -0.6980 -1.7220 +65479TIP3 H2 6501 6.431 5.711 11.977 1.2696 0.9847 0.8056 +65480TIP3 OH2 6502 6.167 4.226 8.152 -0.6136 1.0737 -0.2092 +65480TIP3 H1 6503 6.074 4.236 8.133 -0.0480 2.6309 -2.6383 +65480TIP3 H2 6504 6.188 4.301 8.208 -0.8156 0.6595 0.4340 +65481TIP3 OH2 6505 10.137 10.442 12.930 -0.2236 -0.0189 0.0189 +65481TIP3 H1 6506 10.167 10.523 12.970 1.4934 -1.8047 2.7072 +65481TIP3 H2 6507 10.049 10.429 12.964 -0.5902 0.7877 -0.6037 +65482TIP3 OH2 6508 6.984 7.051 11.812 0.1958 0.4628 -0.1264 +65482TIP3 H1 6509 6.890 7.036 11.820 -0.0297 1.6558 -0.2784 +65482TIP3 H2 6510 7.024 6.967 11.831 -0.8419 0.2607 1.2682 +65483TIP3 OH2 6511 11.587 10.229 12.437 0.3032 -0.3523 -0.1143 +65483TIP3 H1 6512 11.541 10.236 12.521 -2.1009 0.7558 -1.4267 +65483TIP3 H2 6513 11.518 10.214 12.373 1.6233 2.3387 -2.3641 +65484TIP3 OH2 6514 4.860 6.887 14.273 -0.3570 -0.3827 0.5253 +65484TIP3 H1 6515 4.850 6.965 14.327 -2.3397 -0.6610 0.6290 +65484TIP3 H2 6516 4.791 6.893 14.207 0.1368 -1.5260 -0.1477 +65485TIP3 OH2 6517 2.139 6.728 13.145 -0.1365 0.6859 -0.2500 +65485TIP3 H1 6518 2.183 6.811 13.162 0.4851 0.2843 0.1526 +65485TIP3 H2 6519 2.164 6.706 13.055 1.4498 -0.0908 0.3426 +65486TIP3 OH2 6520 4.402 0.165 14.208 0.3021 -0.5606 -0.1438 +65486TIP3 H1 6521 4.383 0.259 14.214 0.7024 -0.5303 0.6725 +65486TIP3 H2 6522 4.349 0.125 14.276 2.6661 -0.5312 1.8408 +65487TIP3 OH2 6523 9.533 1.309 11.704 1.0986 0.0677 0.0456 +65487TIP3 H1 6524 9.581 1.266 11.634 1.3035 -1.0544 0.8361 +65487TIP3 H2 6525 9.561 1.400 11.701 2.7090 -0.4062 -0.0079 +65488TIP3 OH2 6526 8.701 0.119 12.700 0.2065 -0.0450 0.5848 +65488TIP3 H1 6527 8.744 0.040 12.666 -1.7871 -1.0706 0.2559 +65488TIP3 H2 6528 8.609 0.107 12.677 -0.4850 1.4181 2.3525 +65489TIP3 OH2 6529 7.506 10.113 10.023 -0.2349 -0.2638 -0.0678 +65489TIP3 H1 6530 7.478 10.034 10.068 0.1738 -1.7371 -2.2701 +65489TIP3 H2 6531 7.481 10.100 9.932 2.7757 0.6420 -1.1583 +65490TIP3 OH2 6532 8.192 2.768 15.179 -0.6795 -0.1346 -0.2376 +65490TIP3 H1 6533 8.189 2.672 15.174 -0.5503 -0.1614 0.1703 +65490TIP3 H2 6534 8.266 2.787 15.237 -0.5080 0.2197 -0.5701 +65491TIP3 OH2 6535 3.647 0.188 8.494 1.3368 0.0523 -0.3005 +65491TIP3 H1 6536 3.727 0.135 8.490 1.1073 -0.2148 -1.9241 +65491TIP3 H2 6537 3.579 0.127 8.522 1.9788 0.7238 3.2950 +65492TIP3 OH2 6538 3.130 8.097 10.212 -0.0346 -0.5254 0.1782 +65492TIP3 H1 6539 3.204 8.052 10.253 -0.8017 -0.1632 2.1120 +65492TIP3 H2 6540 3.171 8.161 10.154 1.2553 0.3291 1.9090 +65493TIP3 OH2 6541 10.051 7.839 14.097 -0.0584 -0.0247 0.0969 +65493TIP3 H1 6542 10.084 7.924 14.126 1.9677 -1.2552 1.6673 +65493TIP3 H2 6543 9.964 7.858 14.062 0.5011 2.7449 -0.0454 +65494TIP3 OH2 6544 8.512 11.187 12.435 -0.1060 0.0989 -0.0808 +65494TIP3 H1 6545 8.557 11.247 12.494 -0.1104 -0.0763 0.1055 +65494TIP3 H2 6546 8.467 11.126 12.494 0.5188 -0.5498 -0.2642 +65495TIP3 OH2 6547 4.963 5.449 8.930 0.1082 -0.2971 -0.2083 +65495TIP3 H1 6548 4.965 5.438 8.835 0.5198 1.6499 -0.4648 +65495TIP3 H2 6549 5.050 5.424 8.960 -0.0513 -1.0028 -0.3118 +65496TIP3 OH2 6550 10.926 3.768 12.160 0.0198 -0.4668 -0.4523 +65496TIP3 H1 6551 10.922 3.735 12.071 2.2998 -2.1972 -0.0184 +65496TIP3 H2 6552 10.937 3.862 12.150 -0.9113 -0.4863 -1.9435 +65497TIP3 OH2 6553 8.643 7.981 14.927 0.5469 0.4747 -0.3476 +65497TIP3 H1 6554 8.562 8.028 14.908 0.0352 0.0497 0.7364 +65497TIP3 H2 6555 8.666 8.007 15.016 1.1417 -0.0773 -0.3302 +65498TIP3 OH2 6556 1.212 0.182 14.429 0.5058 -0.1258 0.3359 +65498TIP3 H1 6557 1.287 0.218 14.476 0.1636 -1.0988 1.7223 +65498TIP3 H2 6558 1.240 0.095 14.400 1.1230 0.9148 -2.4399 +65499TIP3 OH2 6559 9.567 0.936 11.339 0.1333 0.3080 -0.2147 +65499TIP3 H1 6560 9.644 0.938 11.283 0.0722 2.0358 -0.2958 +65499TIP3 H2 6561 9.585 0.866 11.402 -0.0926 -2.1189 -2.7131 +65500TIP3 OH2 6562 5.271 3.274 11.888 -0.0354 0.4634 -0.1446 +65500TIP3 H1 6563 5.330 3.276 11.812 0.7336 1.1312 0.4570 +65500TIP3 H2 6564 5.184 3.285 11.850 0.3300 0.6588 -0.9504 +65501TIP3 OH2 6565 5.197 4.418 13.206 0.3224 -0.0238 0.1784 +65501TIP3 H1 6566 5.113 4.464 13.210 0.3945 0.2087 -0.6656 +65501TIP3 H2 6567 5.207 4.379 13.292 -0.7620 -0.2435 0.2204 +65502TIP3 OH2 6568 4.292 2.437 12.852 0.1495 -0.1826 0.0827 +65502TIP3 H1 6569 4.336 2.365 12.898 2.3138 -0.0375 -1.6039 +65502TIP3 H2 6570 4.283 2.506 12.918 1.9046 -0.4815 0.6876 +65503TIP3 OH2 6571 11.143 0.649 13.284 -0.6153 0.1673 -0.1498 +65503TIP3 H1 6572 11.180 0.563 13.268 -0.8431 -0.2395 1.3763 +65503TIP3 H2 6573 11.059 0.648 13.237 -0.3019 -0.1750 -0.7151 +65504TIP3 OH2 6574 4.622 7.580 14.785 -0.5418 0.3874 0.4546 +65504TIP3 H1 6575 4.609 7.504 14.728 -0.0351 -0.4104 1.3702 +65504TIP3 H2 6576 4.686 7.634 14.738 -0.3171 -0.1343 0.1458 +65505TIP3 OH2 6577 0.485 10.349 14.719 0.6111 -0.0213 -0.2319 +65505TIP3 H1 6578 0.508 10.261 14.749 -0.1764 0.1293 0.8711 +65505TIP3 H2 6579 0.560 10.403 14.744 0.2981 -0.0448 0.8154 +65506TIP3 OH2 6580 6.881 9.833 13.435 0.2208 -0.1275 0.1726 +65506TIP3 H1 6581 6.879 9.767 13.366 0.4574 -0.6781 0.6859 +65506TIP3 H2 6582 6.972 9.863 13.438 0.3155 -0.4421 0.5561 +65507TIP3 OH2 6583 11.421 10.651 13.601 -0.7752 0.4988 -0.2331 +65507TIP3 H1 6584 11.342 10.688 13.641 -0.7248 0.8197 -0.4252 +65507TIP3 H2 6585 11.441 10.710 13.529 -0.0828 0.6853 0.1022 +65508TIP3 OH2 6586 9.072 3.194 12.163 0.1101 -0.1640 0.0330 +65508TIP3 H1 6587 9.114 3.120 12.207 -1.5716 -1.0895 0.1663 +65508TIP3 H2 6588 9.052 3.162 12.075 -0.0327 0.3691 -0.1343 +65509TIP3 OH2 6589 5.017 5.253 14.629 0.2484 -0.5991 -0.0965 +65509TIP3 H1 6590 5.105 5.250 14.668 0.6445 -0.1278 -0.9303 +65509TIP3 H2 6591 4.991 5.345 14.635 0.7901 -0.2872 -1.9290 +65510TIP3 OH2 6592 0.187 2.396 14.040 0.1859 -0.3745 -0.3911 +65510TIP3 H1 6593 0.154 2.349 14.117 0.9223 0.0530 0.1976 +65510TIP3 H2 6594 0.219 2.480 14.075 -1.3828 0.7307 -1.4491 +65511TIP3 OH2 6595 8.074 11.163 7.210 -0.4189 0.0674 -0.6662 +65511TIP3 H1 6596 8.055 11.087 7.156 -0.2678 -0.0537 -0.5488 +65511TIP3 H2 6597 8.095 11.126 7.296 0.2966 0.2078 -0.7784 +65512TIP3 OH2 6598 2.163 3.707 11.957 0.0294 0.2038 0.4012 +65512TIP3 H1 6599 2.151 3.633 12.016 0.4633 -0.2487 -0.0741 +65512TIP3 H2 6600 2.137 3.673 11.871 0.9557 0.3706 0.0456 +65513TIP3 OH2 6601 1.108 6.107 9.814 -0.3862 0.4613 0.6138 +65513TIP3 H1 6602 1.092 6.149 9.898 -0.6206 1.0837 0.2615 +65513TIP3 H2 6603 1.029 6.124 9.763 0.5567 1.8604 -0.4479 +65514TIP3 OH2 6604 2.460 2.492 13.846 -1.0635 -0.1245 0.2850 +65514TIP3 H1 6605 2.366 2.489 13.829 -0.8806 -0.0004 -0.7685 +65514TIP3 H2 6606 2.500 2.451 13.769 -0.1531 1.4224 -0.0945 +65515TIP3 OH2 6607 6.152 5.008 7.963 -0.9468 -0.2154 0.2948 +65515TIP3 H1 6608 6.117 4.990 7.876 0.5712 0.5653 -0.5220 +65515TIP3 H2 6609 6.240 4.971 7.962 -0.1716 1.5158 0.7960 +65516TIP3 OH2 6610 9.657 11.097 11.154 -0.4359 0.0933 -0.8555 +65516TIP3 H1 6611 9.647 11.029 11.088 -0.5442 -1.7469 0.9729 +65516TIP3 H2 6612 9.733 11.071 11.205 0.3317 2.0717 -0.8856 +65517TIP3 OH2 6613 0.054 3.798 13.973 0.2660 -0.3043 -0.4571 +65517TIP3 H1 6614 0.036 3.747 13.895 1.0208 -1.1864 -0.0665 +65517TIP3 H2 6615 0.050 3.735 14.045 0.8690 0.2430 0.0682 +65518TIP3 OH2 6616 4.412 2.942 13.466 0.0411 0.4594 -0.5356 +65518TIP3 H1 6617 4.479 2.948 13.534 0.3104 -1.0056 -0.6290 +65518TIP3 H2 6618 4.329 2.951 13.513 0.2235 -0.5158 0.0022 +65519TIP3 OH2 6619 0.679 7.030 15.213 -0.4037 0.0831 -0.0733 +65519TIP3 H1 6620 0.709 7.115 15.244 1.0376 -0.1712 -0.6981 +65519TIP3 H2 6621 0.757 6.975 15.213 -1.2315 -1.1232 -0.0753 +65520TIP3 OH2 6622 4.437 8.594 10.453 0.4751 -0.4174 -0.2250 +65520TIP3 H1 6623 4.419 8.640 10.535 1.2754 0.0001 -0.2709 +65520TIP3 H2 6624 4.367 8.530 10.446 -1.2681 1.4197 -0.6418 +65521TIP3 OH2 6625 0.679 1.251 12.890 -0.5852 0.4713 -0.1840 +65521TIP3 H1 6626 0.636 1.178 12.934 0.0243 -0.1197 -0.5549 +65521TIP3 H2 6627 0.742 1.284 12.955 -0.0161 -0.1034 -0.4356 +65522TIP3 OH2 6628 7.216 0.631 10.062 0.2356 0.1128 -0.3655 +65522TIP3 H1 6629 7.232 0.679 9.980 1.5745 0.2787 -0.0360 +65522TIP3 H2 6630 7.253 0.544 10.046 -0.2191 -0.1074 -0.2139 +65523TIP3 OH2 6631 7.429 10.466 9.331 0.4285 -0.2429 0.0923 +65523TIP3 H1 6632 7.397 10.419 9.408 -0.8070 -0.1558 -0.3620 +65523TIP3 H2 6633 7.461 10.398 9.273 -0.5867 -0.4774 -0.2073 +65524TIP3 OH2 6634 9.444 7.110 11.530 0.5124 0.6698 -0.0926 +65524TIP3 H1 6635 9.395 7.032 11.554 -0.7990 1.8489 1.2426 +65524TIP3 H2 6636 9.480 7.090 11.443 -0.6109 -1.0142 -0.2153 +65525TIP3 OH2 6637 3.366 4.495 10.669 -0.2199 -0.0633 0.1243 +65525TIP3 H1 6638 3.411 4.472 10.751 1.7906 1.6327 -0.4202 +65525TIP3 H2 6639 3.433 4.489 10.602 -0.8500 2.1392 -0.8104 +65526TIP3 OH2 6640 0.481 5.991 8.669 0.0668 0.0620 0.0416 +65526TIP3 H1 6641 0.397 6.016 8.631 0.5189 0.8299 -0.4909 +65526TIP3 H2 6642 0.464 5.982 8.762 -0.4711 0.8335 0.0242 +65527TIP3 OH2 6643 6.974 5.116 12.083 0.0698 0.4541 0.0976 +65527TIP3 H1 6644 6.906 5.166 12.037 1.4251 2.1680 -0.1339 +65527TIP3 H2 6645 6.949 5.120 12.175 -1.3668 -0.9338 -0.1979 +65528TIP3 OH2 6646 5.531 6.657 14.902 0.0005 0.1398 0.0360 +65528TIP3 H1 6647 5.512 6.575 14.947 -1.1096 -0.2306 -1.0484 +65528TIP3 H2 6648 5.517 6.637 14.809 -0.1889 1.5333 -0.2573 +65529TIP3 OH2 6649 2.262 9.402 9.066 -0.2156 0.5210 0.6605 +65529TIP3 H1 6650 2.215 9.322 9.042 0.4657 -0.1093 1.3769 +65529TIP3 H2 6651 2.329 9.411 8.999 0.1888 0.0637 0.9968 +65530TIP3 OH2 6652 9.986 9.626 8.420 0.5556 0.0092 -0.3689 +65530TIP3 H1 6653 10.013 9.656 8.334 -0.6900 1.3643 -0.3165 +65530TIP3 H2 6654 10.023 9.690 8.481 0.1900 -0.1160 -0.0114 +65531TIP3 OH2 6655 4.444 8.730 13.146 0.0614 0.1584 0.1245 +65531TIP3 H1 6656 4.536 8.724 13.173 0.5077 -0.5392 -1.4303 +65531TIP3 H2 6657 4.416 8.817 13.174 1.3495 0.5744 0.1585 +65532TIP3 OH2 6658 11.533 6.678 9.762 -0.2298 0.6400 0.4873 +65532TIP3 H1 6659 11.440 6.699 9.774 -0.1412 1.2558 0.0808 +65532TIP3 H2 6660 11.540 6.586 9.790 -1.6061 -0.5005 -2.4943 +65533TIP3 OH2 6661 9.037 9.424 9.816 0.0199 -0.2980 -0.1784 +65533TIP3 H1 6662 8.982 9.367 9.762 1.1673 -0.7217 -0.9256 +65533TIP3 H2 6663 8.989 9.432 9.898 -1.5460 -0.0106 -1.0749 +65534TIP3 OH2 6664 1.021 3.552 13.213 -0.3574 -0.0341 0.3582 +65534TIP3 H1 6665 1.026 3.462 13.179 0.3938 -0.3618 1.2985 +65534TIP3 H2 6666 0.928 3.565 13.230 -0.6064 -0.2717 -0.6969 +65535TIP3 OH2 6667 7.837 1.374 9.991 -0.3254 -0.2735 0.0905 +65535TIP3 H1 6668 7.810 1.291 9.951 -1.3638 0.1576 -0.1436 +65535TIP3 H2 6669 7.898 1.413 9.928 0.9493 -1.2928 0.6489 +65536TIP3 OH2 6670 10.927 6.197 9.582 0.2629 0.5809 0.9924 +65536TIP3 H1 6671 10.872 6.276 9.578 0.6379 1.0974 3.7499 +65536TIP3 H2 6672 11.013 6.227 9.554 0.0946 0.8317 0.7395 +65537TIP3 OH2 6673 9.010 10.351 8.713 -0.7502 0.4219 0.2374 +65537TIP3 H1 6674 9.082 10.377 8.655 -0.4552 -1.4113 -0.2967 +65537TIP3 H2 6675 8.970 10.433 8.740 0.4874 1.4206 -0.8180 +65538TIP3 OH2 6676 8.887 9.128 14.914 -0.5541 -0.1969 -0.4362 +65538TIP3 H1 6677 8.922 9.068 14.849 -2.1197 -1.0692 -0.5245 +65538TIP3 H2 6678 8.935 9.210 14.900 1.5376 -1.3505 -0.3853 +65539TIP3 OH2 6679 5.663 9.197 14.262 -0.1473 -0.0693 0.1700 +65539TIP3 H1 6680 5.686 9.208 14.170 -0.1265 0.5537 0.2465 +65539TIP3 H2 6681 5.664 9.102 14.275 0.5298 -0.1382 -0.2946 +65540TIP3 OH2 6682 3.370 11.494 13.326 -0.2549 -0.0916 0.1754 +65540TIP3 H1 6683 3.406 11.512 13.239 1.1021 0.1798 0.7559 +65540TIP3 H2 6684 3.277 11.479 13.311 -0.2376 0.9360 -1.1991 +65541TIP3 OH2 6685 5.104 11.279 9.781 -0.0203 -0.4903 0.2668 +65541TIP3 H1 6686 5.095 11.203 9.838 -0.8269 0.6893 1.7862 +65541TIP3 H2 6687 5.182 11.324 9.814 -0.0187 -0.2276 -0.0867 +65542TIP3 OH2 6688 2.058 10.348 13.400 0.0284 -0.3397 -0.7428 +65542TIP3 H1 6689 2.102 10.334 13.316 -1.8666 0.0017 -1.8558 +65542TIP3 H2 6690 2.059 10.262 13.442 0.5380 -0.6404 -1.3384 +65543TIP3 OH2 6691 1.542 7.913 13.828 0.0265 0.0845 0.1524 +65543TIP3 H1 6692 1.511 7.994 13.787 0.2778 -0.2983 -0.8280 +65543TIP3 H2 6693 1.624 7.893 13.783 -0.1363 -0.8204 0.2350 +65544TIP3 OH2 6694 2.700 9.452 13.070 0.2697 -0.3809 -0.4608 +65544TIP3 H1 6695 2.643 9.527 13.088 0.1618 -0.6515 0.3236 +65544TIP3 H2 6696 2.777 9.467 13.124 0.7041 -0.3144 -1.0818 +65545TIP3 OH2 6697 7.273 1.375 9.634 -0.2113 -0.1739 -0.2581 +65545TIP3 H1 6698 7.260 1.470 9.621 -0.4283 -0.2111 -0.3269 +65545TIP3 H2 6699 7.219 1.355 9.710 1.2622 0.0935 0.9029 +65546TIP3 OH2 6700 2.650 7.424 12.909 0.1316 -0.8047 -0.1207 +65546TIP3 H1 6701 2.617 7.510 12.885 2.2006 0.8084 2.2928 +65546TIP3 H2 6702 2.573 7.367 12.907 -1.2324 0.9882 -2.0848 +65547TIP3 OH2 6703 5.600 5.927 13.561 -0.5531 0.2543 -0.6116 +65547TIP3 H1 6704 5.552 5.870 13.621 -1.8315 -0.1421 -1.9609 +65547TIP3 H2 6705 5.608 6.010 13.608 0.3435 -0.6570 0.9247 +65548TIP3 OH2 6706 2.447 1.206 9.858 0.5578 -0.2705 -0.4297 +65548TIP3 H1 6707 2.491 1.182 9.940 0.3467 0.7618 -0.0022 +65548TIP3 H2 6708 2.487 1.288 9.832 0.8662 -0.7629 -1.5716 +65549TIP3 OH2 6709 7.976 1.258 9.560 0.0540 0.0155 0.4203 +65549TIP3 H1 6710 8.052 1.273 9.504 0.3969 -0.8208 0.6393 +65549TIP3 H2 6711 7.930 1.185 9.518 -1.2791 1.2621 -0.3501 +65550TIP3 OH2 6712 4.968 4.068 7.858 0.5319 -0.3518 0.0560 +65550TIP3 H1 6713 5.003 4.001 7.917 -0.7774 -1.1501 -0.0267 +65550TIP3 H2 6714 4.963 4.024 7.773 -0.6366 -0.2788 0.0663 +65551TIP3 OH2 6715 8.562 6.728 9.356 0.5076 0.1485 -0.7535 +65551TIP3 H1 6716 8.638 6.786 9.348 -0.3428 1.1767 -1.7335 +65551TIP3 H2 6717 8.488 6.781 9.323 -0.4700 -1.1333 -0.6835 +65552TIP3 OH2 6718 1.590 5.405 10.592 -0.8948 0.3099 -0.3731 +65552TIP3 H1 6719 1.629 5.491 10.611 -0.8725 0.3262 -0.4909 +65552TIP3 H2 6720 1.650 5.342 10.632 -1.5444 0.3991 0.7811 +65553TIP3 OH2 6721 7.375 8.421 11.817 -0.0440 0.0928 0.8528 +65553TIP3 H1 6722 7.411 8.419 11.728 -1.7696 -1.7796 0.1031 +65553TIP3 H2 6723 7.399 8.507 11.851 0.4534 0.9728 -1.5281 +65554TIP3 OH2 6724 5.884 10.336 14.482 -0.8777 0.0108 -0.1860 +65554TIP3 H1 6725 5.828 10.400 14.439 -1.6595 0.5395 1.5245 +65554TIP3 H2 6726 5.861 10.343 14.575 -0.5260 -2.3090 0.1265 +65555TIP3 OH2 6727 7.888 6.242 13.720 0.3574 0.1071 -0.0912 +65555TIP3 H1 6728 7.859 6.203 13.802 -0.8687 1.8720 0.3745 +65555TIP3 H2 6729 7.945 6.314 13.746 -0.1576 0.7771 -0.7795 +65556TIP3 OH2 6730 6.351 8.985 13.963 -0.2563 0.3736 0.1003 +65556TIP3 H1 6731 6.255 8.983 13.965 -0.2826 -0.8390 -0.9626 +65556TIP3 H2 6732 6.376 8.994 14.055 -1.3802 1.0357 0.3723 +65557TIP3 OH2 6733 4.286 10.229 11.118 -0.0972 0.2668 -0.0939 +65557TIP3 H1 6734 4.321 10.302 11.067 -0.3976 -0.4616 -1.3719 +65557TIP3 H2 6735 4.283 10.155 11.057 -0.2046 -0.7164 1.0544 +65558TIP3 OH2 6736 4.208 9.090 8.414 0.0488 0.0344 0.3013 +65558TIP3 H1 6737 4.215 9.185 8.414 1.1393 -0.0334 0.3721 +65558TIP3 H2 6738 4.197 9.066 8.506 -2.1991 0.1885 0.1318 +65559TIP3 OH2 6739 6.543 1.367 9.958 1.2717 0.0197 0.1286 +65559TIP3 H1 6740 6.496 1.284 9.955 -2.5557 1.9419 -3.0125 +65559TIP3 H2 6741 6.520 1.405 10.043 -0.2322 -0.5540 0.0162 +65560TIP3 OH2 6742 5.036 0.678 13.233 -0.2362 -0.1504 -0.6892 +65560TIP3 H1 6743 4.975 0.729 13.180 0.8767 1.2860 -0.6604 +65560TIP3 H2 6744 4.981 0.627 13.292 -1.4104 1.5104 -0.2989 +65561TIP3 OH2 6745 3.956 2.226 14.250 -0.1954 -0.0993 0.0702 +65561TIP3 H1 6746 3.972 2.317 14.277 1.2566 -0.5260 0.7655 +65561TIP3 H2 6747 3.863 2.223 14.229 -0.1632 1.6856 -0.5158 +65562TIP3 OH2 6748 7.302 6.675 13.809 0.3769 0.5487 0.2531 +65562TIP3 H1 6749 7.316 6.768 13.831 1.2957 0.3077 0.7378 +65562TIP3 H2 6750 7.365 6.628 13.864 -0.4155 -0.4044 0.3594 +65563TIP3 OH2 6751 7.551 1.295 11.018 -0.2218 -0.2401 -0.3581 +65563TIP3 H1 6752 7.527 1.375 11.066 1.1073 -0.0059 -0.0413 +65563TIP3 H2 6753 7.646 1.289 11.028 -0.0367 -0.7618 -2.0962 +65564TIP3 OH2 6754 7.022 8.721 13.114 -0.2422 0.2618 0.8484 +65564TIP3 H1 6755 6.940 8.687 13.080 0.5287 -1.7698 0.8639 +65564TIP3 H2 6756 7.046 8.660 13.183 0.3907 1.8545 2.0982 +65565TIP3 OH2 6757 0.991 10.599 13.579 -0.5269 -0.7693 -0.0345 +65565TIP3 H1 6758 1.053 10.623 13.511 1.1245 1.1016 1.9976 +65565TIP3 H2 6759 1.015 10.509 13.603 0.7448 -0.4409 -0.0068 +65566TIP3 OH2 6760 4.226 6.984 14.341 -0.4650 -0.2969 0.6456 +65566TIP3 H1 6761 4.253 6.892 14.332 0.3565 -0.1280 1.2090 +65566TIP3 H2 6762 4.271 7.029 14.270 1.8132 0.1783 2.2533 +65567TIP3 OH2 6763 7.308 8.462 10.507 0.0139 0.1339 0.4449 +65567TIP3 H1 6764 7.217 8.488 10.491 0.4311 1.9764 0.9122 +65567TIP3 H2 6765 7.310 8.369 10.483 -2.0995 -0.0867 0.8738 +65568TIP3 OH2 6766 4.639 1.591 14.969 0.2465 -0.2003 0.3286 +65568TIP3 H1 6767 4.731 1.593 14.993 0.6241 -0.0912 -1.0557 +65568TIP3 H2 6768 4.614 1.683 14.959 0.3739 -0.2550 -0.6264 +65569TIP3 OH2 6769 11.592 2.080 14.017 -1.0195 0.6244 0.8579 +65569TIP3 H1 6770 11.540 2.132 13.956 -1.1188 -1.0828 -0.5678 +65569TIP3 H2 6771 11.600 2.136 14.095 -2.5211 2.0786 0.0294 +65570TIP3 OH2 6772 4.563 6.934 10.499 -0.6851 -0.1052 0.2726 +65570TIP3 H1 6773 4.606 6.995 10.559 -2.1324 -0.1149 1.3951 +65570TIP3 H2 6774 4.634 6.893 10.451 0.3510 2.6304 -0.7423 +65571TIP3 OH2 6775 2.446 5.791 13.289 0.0455 -0.0303 -0.2618 +65571TIP3 H1 6776 2.530 5.747 13.277 -0.4320 -1.0408 0.0399 +65571TIP3 H2 6777 2.426 5.780 13.382 -0.9201 -0.7060 -0.5417 +65572TIP3 OH2 6778 7.226 10.694 14.999 0.1078 0.1526 -0.2107 +65572TIP3 H1 6779 7.211 10.659 15.087 -2.0089 -0.2917 -0.6779 +65572TIP3 H2 6780 7.247 10.786 15.013 -1.4154 0.3898 0.7434 +65573TIP3 OH2 6781 0.125 0.813 10.815 0.1579 0.3646 0.1024 +65573TIP3 H1 6782 0.066 0.831 10.889 1.1948 2.3750 0.5315 +65573TIP3 H2 6783 0.154 0.723 10.829 -2.4263 -0.5668 0.0974 +65574TIP3 OH2 6784 7.560 10.425 13.915 -0.2946 -0.1372 -0.3989 +65574TIP3 H1 6785 7.512 10.345 13.892 -0.5614 0.3019 -1.4388 +65574TIP3 H2 6786 7.649 10.409 13.885 -0.0557 -0.4909 0.4648 +65575TIP3 OH2 6787 7.003 9.703 12.855 -0.0247 0.1381 -0.8015 +65575TIP3 H1 6788 7.067 9.658 12.911 0.1427 -0.0135 -1.1121 +65575TIP3 H2 6789 7.034 9.793 12.852 -0.1815 0.2074 -0.4384 +65576TIP3 OH2 6790 10.755 9.420 13.504 -0.5561 0.4186 0.2891 +65576TIP3 H1 6791 10.805 9.384 13.431 1.3349 -0.0982 1.7426 +65576TIP3 H2 6792 10.749 9.348 13.567 -1.2131 1.1500 1.1050 +65577TIP3 OH2 6793 4.271 3.529 8.202 -0.3544 0.0830 -0.2666 +65577TIP3 H1 6794 4.269 3.451 8.258 -0.4729 0.2847 0.0124 +65577TIP3 H2 6795 4.311 3.499 8.120 2.5995 0.4167 0.9192 +65578TIP3 OH2 6796 10.392 5.426 8.532 0.0010 0.5941 -0.5454 +65578TIP3 H1 6797 10.347 5.465 8.456 0.0672 -0.8907 -1.3986 +65578TIP3 H2 6798 10.365 5.480 8.606 -0.1313 2.0513 -1.6068 +65579TIP3 OH2 6799 2.205 4.353 8.546 0.4287 0.3461 -0.3932 +65579TIP3 H1 6800 2.137 4.321 8.488 -0.5027 0.9262 0.3524 +65579TIP3 H2 6801 2.161 4.366 8.630 1.6382 -0.0290 0.3262 +65580TIP3 OH2 6802 0.101 9.518 8.700 -0.0341 0.1982 0.1560 +65580TIP3 H1 6803 0.113 9.429 8.667 -1.1125 0.0521 0.1052 +65580TIP3 H2 6804 0.006 9.528 8.707 -0.0101 1.8235 -1.1622 +65581TIP3 OH2 6805 7.489 0.442 10.995 -0.2505 -0.8935 0.3381 +65581TIP3 H1 6806 7.427 0.414 10.927 0.5123 0.3860 -0.9291 +65581TIP3 H2 6807 7.446 0.418 11.077 -2.5803 0.1812 -0.4752 +65582TIP3 OH2 6808 5.226 5.983 11.416 0.6282 0.2220 0.6001 +65582TIP3 H1 6809 5.226 6.030 11.500 -0.9052 0.4414 0.4947 +65582TIP3 H2 6810 5.153 5.922 11.423 -0.6861 1.4879 -1.2253 +65583TIP3 OH2 6811 8.298 2.341 10.739 0.0292 0.1231 0.4243 +65583TIP3 H1 6812 8.356 2.286 10.686 -1.4581 -1.2262 0.0941 +65583TIP3 H2 6813 8.225 2.283 10.761 -1.5026 1.9129 0.2953 +65584TIP3 OH2 6814 7.400 10.645 10.421 0.2279 0.3113 -0.1110 +65584TIP3 H1 6815 7.392 10.609 10.510 2.0888 0.2556 0.0922 +65584TIP3 H2 6816 7.490 10.679 10.418 0.4285 -0.3021 -2.2101 +65585TIP3 OH2 6817 3.550 4.090 13.593 -0.3399 0.0973 0.0864 +65585TIP3 H1 6818 3.615 4.022 13.612 0.9726 0.5530 -2.3292 +65585TIP3 H2 6819 3.588 4.170 13.629 -1.6612 -0.2640 2.4967 +65586TIP3 OH2 6820 7.596 1.117 13.341 -0.0474 1.0733 -0.1552 +65586TIP3 H1 6821 7.691 1.104 13.336 0.1514 2.7327 -1.7594 +65586TIP3 H2 6822 7.563 1.074 13.262 -0.5114 1.4048 -0.1435 +65587TIP3 OH2 6823 5.943 10.733 7.642 -0.1718 0.7253 -0.1255 +65587TIP3 H1 6824 5.927 10.774 7.727 -0.2936 1.5780 -0.5520 +65587TIP3 H2 6825 5.991 10.800 7.592 0.1035 0.1454 -0.6501 +65588TIP3 OH2 6826 5.643 6.660 10.781 0.1899 -0.4259 -0.3479 +65588TIP3 H1 6827 5.637 6.565 10.789 -1.2973 -0.4599 -1.4800 +65588TIP3 H2 6828 5.692 6.687 10.858 1.0272 -2.1378 -0.2208 +65589TIP3 OH2 6829 10.505 1.743 10.944 0.1610 -0.1848 -0.4176 +65589TIP3 H1 6830 10.547 1.829 10.935 -0.2740 -0.0549 -1.2968 +65589TIP3 H2 6831 10.433 1.758 11.006 -0.5828 0.3448 -1.3907 +65590TIP3 OH2 6832 6.998 10.547 10.023 -0.1598 -0.0044 -0.1323 +65590TIP3 H1 6833 7.076 10.579 9.977 0.6903 -1.1367 0.4756 +65590TIP3 H2 6834 6.952 10.627 10.050 0.3629 0.6787 -1.1960 +65591TIP3 OH2 6835 2.797 0.287 11.493 0.2009 0.2017 0.1243 +65591TIP3 H1 6836 2.790 0.324 11.405 -1.3352 -1.9064 -0.7076 +65591TIP3 H2 6837 2.712 0.307 11.534 -0.4482 -1.7676 -0.1487 +65592TIP3 OH2 6838 6.732 2.933 11.712 -0.1291 -0.3295 -0.1769 +65592TIP3 H1 6839 6.777 3.012 11.684 -0.4514 -0.2190 -0.3881 +65592TIP3 H2 6840 6.667 2.917 11.644 -0.3961 -0.4992 0.1156 +65593TIP3 OH2 6841 8.650 0.175 13.490 0.1012 -0.0383 -0.3344 +65593TIP3 H1 6842 8.573 0.232 13.484 -0.4530 -0.6754 0.4828 +65593TIP3 H2 6843 8.617 0.093 13.525 0.8666 -0.9439 -1.6282 +65594TIP3 OH2 6844 5.530 5.868 12.878 0.3371 0.0751 0.1621 +65594TIP3 H1 6845 5.488 5.869 12.964 -1.9153 -2.0496 -0.7943 +65594TIP3 H2 6846 5.557 5.777 12.865 0.2215 0.2543 -1.5573 +65595TIP3 OH2 6847 10.858 0.577 8.744 -0.0159 -0.1744 0.3397 +65595TIP3 H1 6848 10.796 0.505 8.750 0.4496 -0.5879 0.2951 +65595TIP3 H2 6849 10.864 0.611 8.834 -1.6525 1.0421 0.0237 +65596TIP3 OH2 6850 10.983 3.737 8.150 -0.2259 -0.7554 0.6867 +65596TIP3 H1 6851 10.957 3.790 8.074 -0.9344 -1.5576 0.3514 +65596TIP3 H2 6852 11.064 3.694 8.122 -0.6445 -1.2865 0.2468 +65597TIP3 OH2 6853 3.985 0.504 10.598 0.2895 0.2829 -0.6568 +65597TIP3 H1 6854 3.913 0.443 10.618 0.9906 -0.1767 0.6111 +65597TIP3 H2 6855 3.957 0.586 10.637 0.1373 0.2912 -0.7828 +65598TIP3 OH2 6856 0.249 9.074 12.076 -0.9191 0.3023 -0.6258 +65598TIP3 H1 6857 0.317 9.097 12.139 -0.7734 -0.5793 -0.4478 +65598TIP3 H2 6858 0.237 8.980 12.087 -1.9412 0.3891 -0.8813 +65599TIP3 OH2 6859 3.221 7.147 12.404 0.1785 -1.0229 0.2640 +65599TIP3 H1 6860 3.267 7.131 12.487 0.8014 -2.0158 -0.2510 +65599TIP3 H2 6861 3.291 7.157 12.340 -0.2113 1.8652 0.1556 +65600TIP3 OH2 6862 10.175 0.084 13.827 0.2381 -0.5493 -0.5681 +65600TIP3 H1 6863 10.206 0.160 13.776 1.5505 -1.0037 -0.4785 +65600TIP3 H2 6864 10.241 0.072 13.894 -0.4304 -1.2401 -0.0214 +65601TIP3 OH2 6865 1.104 1.622 13.349 -0.6802 0.3989 0.1102 +65601TIP3 H1 6866 1.022 1.573 13.360 -0.0147 -0.8515 -0.3232 +65601TIP3 H2 6867 1.154 1.603 13.428 -0.1974 -0.0683 -0.2997 +65602TIP3 OH2 6868 10.645 11.047 12.771 -0.1000 -0.9924 0.2663 +65602TIP3 H1 6869 10.674 11.130 12.808 0.1122 -0.9764 0.0613 +65602TIP3 H2 6870 10.726 11.000 12.750 -0.2144 -1.4332 0.7884 +65603TIP3 OH2 6871 11.074 6.474 14.196 -0.6211 -0.5257 0.1325 +65603TIP3 H1 6872 11.169 6.483 14.189 -0.6878 -1.0949 -3.1319 +65603TIP3 H2 6873 11.057 6.382 14.176 -1.9756 0.2977 -3.1302 +65604TIP3 OH2 6874 6.271 6.851 15.604 0.4802 0.3263 0.9182 +65604TIP3 H1 6875 6.360 6.884 15.619 0.9314 -0.4510 0.0570 +65604TIP3 H2 6876 6.238 6.831 15.691 0.7672 1.5653 1.3308 +65605TIP3 OH2 6877 8.820 6.331 11.374 0.1214 -0.4386 0.2427 +65605TIP3 H1 6878 8.909 6.297 11.375 0.6526 0.8698 0.4814 +65605TIP3 H2 6879 8.804 6.357 11.465 -0.1121 0.2606 0.0080 +65606TIP3 OH2 6880 10.533 0.285 11.082 -0.7656 0.2583 -0.0713 +65606TIP3 H1 6881 10.579 0.281 10.998 -0.0096 -0.7573 0.3769 +65606TIP3 H2 6882 10.558 0.370 11.118 0.6995 -0.2086 0.1027 +65607TIP3 OH2 6883 5.882 9.909 13.406 0.4488 0.1552 0.1640 +65607TIP3 H1 6884 5.821 9.862 13.463 -0.9432 1.7459 0.0428 +65607TIP3 H2 6885 5.924 9.839 13.355 0.7699 -1.1939 2.1495 +65608TIP3 OH2 6886 2.391 5.731 10.198 -0.5100 0.1984 -0.2752 +65608TIP3 H1 6887 2.392 5.725 10.293 -2.5776 -1.5708 -0.2732 +65608TIP3 H2 6888 2.299 5.750 10.176 -0.1740 0.1044 -1.9250 +65609TIP3 OH2 6889 8.578 0.828 12.549 0.2151 0.2546 0.3442 +65609TIP3 H1 6890 8.629 0.881 12.489 -1.1700 2.0534 0.6971 +65609TIP3 H2 6891 8.539 0.760 12.495 1.1604 0.2086 -0.2961 +65610TIP3 OH2 6892 6.821 1.904 12.707 0.2779 0.3076 -0.5092 +65610TIP3 H1 6893 6.797 1.928 12.617 4.1170 -0.0810 -1.7865 +65610TIP3 H2 6894 6.871 1.978 12.739 0.5903 -0.3616 0.5965 +65611TIP3 OH2 6895 9.516 7.146 10.297 0.3904 0.2576 -0.2472 +65611TIP3 H1 6896 9.492 7.158 10.389 0.0201 0.6694 -0.3982 +65611TIP3 H2 6897 9.489 7.227 10.254 0.9306 0.2270 -0.6469 +65612TIP3 OH2 6898 6.300 2.590 11.137 0.3991 -0.5332 -0.6326 +65612TIP3 H1 6899 6.245 2.603 11.059 0.5724 1.1007 -0.5315 +65612TIP3 H2 6900 6.264 2.652 11.201 1.4882 -0.4457 -0.0931 +65613TIP3 OH2 6901 9.824 0.496 9.614 -0.2218 -0.1727 -0.1073 +65613TIP3 H1 6902 9.798 0.579 9.574 0.6666 -0.0964 -0.5510 +65613TIP3 H2 6903 9.742 0.449 9.626 -0.7726 0.8795 0.4146 +65614TIP3 OH2 6904 2.231 7.762 8.017 0.4396 0.1986 -0.4254 +65614TIP3 H1 6905 2.149 7.717 7.995 1.5994 -2.0358 -0.4814 +65614TIP3 H2 6906 2.273 7.780 7.933 0.8707 -0.4119 -0.3473 +65615TIP3 OH2 6907 10.092 8.413 13.311 -0.5501 -0.4945 -0.2300 +65615TIP3 H1 6908 10.103 8.406 13.216 0.2864 2.0333 -0.3966 +65615TIP3 H2 6909 10.166 8.365 13.347 0.2219 0.1352 -0.9355 +65616TIP3 OH2 6910 6.456 10.341 12.856 0.4170 0.2787 -0.0888 +65616TIP3 H1 6911 6.428 10.297 12.776 -1.0927 0.6595 0.2036 +65616TIP3 H2 6912 6.549 10.360 12.841 0.8723 -2.0163 -0.6445 +65617TIP3 OH2 6913 5.182 11.064 13.507 0.6467 0.2617 0.2995 +65617TIP3 H1 6914 5.147 10.997 13.566 0.8603 0.1032 0.2446 +65617TIP3 H2 6915 5.126 11.060 13.430 0.2345 0.6114 0.5680 +65618TIP3 OH2 6916 10.973 1.005 11.145 0.0538 -0.3266 -0.3456 +65618TIP3 H1 6917 10.927 0.958 11.076 -1.0619 1.3347 -0.7706 +65618TIP3 H2 6918 10.956 0.953 11.224 1.1878 -2.1318 -1.2065 +65619TIP3 OH2 6919 1.967 6.242 7.554 0.7543 0.6222 -0.0257 +65619TIP3 H1 6920 1.907 6.212 7.622 1.7989 1.9246 1.5469 +65619TIP3 H2 6921 2.039 6.179 7.556 -1.0456 -1.8121 -2.9176 +65620TIP3 OH2 6922 8.868 3.139 11.382 -0.0531 0.4998 -0.4732 +65620TIP3 H1 6923 8.809 3.071 11.349 1.0930 -0.5877 -0.3530 +65620TIP3 H2 6924 8.880 3.199 11.309 -0.1795 -0.0606 -0.9585 +65621TIP3 OH2 6925 7.048 10.127 8.135 0.2779 0.4964 0.1038 +65621TIP3 H1 6926 7.072 10.211 8.175 1.5763 0.5251 -0.6782 +65621TIP3 H2 6927 7.006 10.150 8.052 -2.3638 0.4328 1.3245 +65622TIP3 OH2 6928 8.203 3.402 7.410 0.0361 0.2388 0.8042 +65622TIP3 H1 6929 8.245 3.379 7.327 -0.8666 -0.9344 0.6400 +65622TIP3 H2 6930 8.112 3.373 7.399 -0.5682 1.7480 1.5296 +65623TIP3 OH2 6931 5.496 4.851 11.581 -0.2618 -0.4578 0.6608 +65623TIP3 H1 6932 5.504 4.819 11.491 -0.3149 -0.7972 0.7778 +65623TIP3 H2 6933 5.581 4.832 11.621 0.5727 1.6741 0.0523 +65624TIP3 OH2 6934 4.247 4.798 9.086 0.3141 -0.3344 0.0293 +65624TIP3 H1 6935 4.283 4.721 9.043 0.6252 1.3130 -2.9615 +65624TIP3 H2 6936 4.178 4.828 9.026 0.4661 1.8874 0.8688 +65625TIP3 OH2 6937 5.682 0.280 10.794 -0.0263 0.5518 0.1055 +65625TIP3 H1 6938 5.635 0.226 10.858 0.2491 0.3089 0.1060 +65625TIP3 H2 6939 5.732 0.342 10.847 1.6009 -0.7780 0.2327 +65626TIP3 OH2 6940 6.802 5.912 14.324 -0.2599 -0.0180 -0.4026 +65626TIP3 H1 6941 6.855 5.876 14.394 0.4372 2.0482 0.2071 +65626TIP3 H2 6942 6.848 5.888 14.244 -0.6388 -1.7144 -0.1507 +65627TIP3 OH2 6943 10.859 5.297 9.322 0.5448 0.1540 0.3641 +65627TIP3 H1 6944 10.831 5.291 9.414 -0.1899 -0.3296 0.1184 +65627TIP3 H2 6945 10.829 5.215 9.283 1.5096 0.0244 -0.1421 +65628TIP3 OH2 6946 10.110 10.851 8.530 0.4019 -0.1589 -0.1649 +65628TIP3 H1 6947 10.195 10.858 8.573 -0.9726 1.3504 2.5346 +65628TIP3 H2 6948 10.110 10.922 8.466 1.6048 -0.9645 -1.0987 +65629TIP3 OH2 6949 9.739 11.347 12.101 -0.4985 -0.3417 0.4711 +65629TIP3 H1 6950 9.805 11.410 12.073 -1.2561 0.3328 0.1782 +65629TIP3 H2 6951 9.677 11.398 12.153 -0.3881 -1.1205 1.4055 +65630TIP3 OH2 6952 7.300 10.644 13.595 0.8210 0.2419 -0.6859 +65630TIP3 H1 6953 7.259 10.637 13.681 -1.3687 1.0569 -1.5973 +65630TIP3 H2 6954 7.236 10.607 13.535 2.2196 -0.1303 -2.0190 +65631TIP3 OH2 6955 10.110 2.104 10.513 0.4157 -0.1317 0.3340 +65631TIP3 H1 6956 10.128 2.143 10.428 -0.6877 -1.4979 -0.5754 +65631TIP3 H2 6957 10.196 2.084 10.550 0.9049 0.6243 -0.3785 +65632TIP3 OH2 6958 5.578 11.494 12.953 0.1797 -0.0377 0.4076 +65632TIP3 H1 6959 5.669 11.473 12.933 0.0425 1.5815 -2.4956 +65632TIP3 H2 6960 5.580 11.524 13.044 2.3584 -0.8453 0.6993 +65633TIP3 OH2 6961 4.026 9.004 10.923 0.1412 0.0470 0.3502 +65633TIP3 H1 6962 3.933 9.005 10.898 -0.6982 0.1827 3.0348 +65633TIP3 H2 6963 4.049 8.912 10.927 -0.3835 -0.0611 1.1685 +65634TIP3 OH2 6964 9.365 4.179 12.509 0.3942 0.3238 -0.4055 +65634TIP3 H1 6965 9.360 4.092 12.470 2.8732 0.0826 -0.3122 +65634TIP3 H2 6966 9.287 4.224 12.476 -0.1198 -1.4033 -1.7155 +65635TIP3 OH2 6967 6.715 10.522 9.153 -0.0845 -0.3353 -0.0814 +65635TIP3 H1 6968 6.677 10.609 9.158 -1.3842 -0.8677 -0.3797 +65635TIP3 H2 6969 6.772 10.517 9.230 -0.5873 0.4976 0.3673 +65636TIP3 OH2 6970 9.386 1.185 10.340 -0.2204 0.3559 0.4931 +65636TIP3 H1 6971 9.396 1.168 10.434 2.8047 -1.2039 0.0019 +65636TIP3 H2 6972 9.361 1.101 10.303 -1.2533 0.9269 -0.1578 +65637TIP3 OH2 6973 3.983 5.625 9.912 -0.3605 -0.0946 0.3305 +65637TIP3 H1 6974 3.937 5.676 9.979 0.4946 1.0361 0.0709 +65637TIP3 H2 6975 3.914 5.574 9.870 -1.6648 2.5993 -1.0059 +65638TIP3 OH2 6976 11.078 0.570 12.350 0.5790 0.1658 -0.5341 +65638TIP3 H1 6977 11.043 0.524 12.273 0.5308 0.1378 -0.4951 +65638TIP3 H2 6978 11.013 0.638 12.368 1.3461 1.1742 -1.4518 +65639TIP3 OH2 6979 9.675 9.283 14.306 0.0259 -0.2083 0.1843 +65639TIP3 H1 6980 9.748 9.224 14.324 1.3020 1.5309 0.9971 +65639TIP3 H2 6981 9.704 9.335 14.232 0.7414 2.1367 1.9798 +65640TIP3 OH2 6982 8.113 4.059 14.696 0.0764 0.5229 -0.3596 +65640TIP3 H1 6983 8.171 3.992 14.732 -0.2478 0.6903 0.5099 +65640TIP3 H2 6984 8.171 4.127 14.663 0.4153 1.3833 1.8159 +65641TIP3 OH2 6985 7.242 9.227 10.119 -0.4557 -0.0648 -0.1301 +65641TIP3 H1 6986 7.278 9.155 10.171 -0.7450 -0.9949 -1.1781 +65641TIP3 H2 6987 7.257 9.201 10.028 -0.4896 1.2487 -0.5375 +65642TIP3 OH2 6988 9.942 7.031 12.636 0.1241 0.2177 0.2812 +65642TIP3 H1 6989 9.898 7.028 12.552 -0.9665 1.3467 0.7951 +65642TIP3 H2 6990 9.886 7.085 12.692 1.8578 1.2093 1.1327 +65643TIP3 OH2 6991 8.980 0.759 13.080 0.0419 0.1979 -0.4915 +65643TIP3 H1 6992 9.031 0.682 13.055 0.8280 0.7106 -0.5344 +65643TIP3 H2 6993 8.926 0.730 13.152 0.0652 -0.4886 -0.7423 +65644TIP3 OH2 6994 0.624 3.653 10.761 -0.2934 -0.5391 0.1038 +65644TIP3 H1 6995 0.538 3.640 10.720 -0.2527 -1.2407 0.2253 +65644TIP3 H2 6996 0.687 3.626 10.694 -0.1980 -0.8127 0.3017 +65645TIP3 OH2 6997 8.651 9.646 14.616 -0.2648 0.2167 0.2865 +65645TIP3 H1 6998 8.629 9.643 14.709 -0.1846 1.3251 0.3581 +65645TIP3 H2 6999 8.746 9.638 14.614 0.3189 4.6283 0.6995 +65646TIP3 OH2 7000 5.063 2.661 12.593 -1.0298 -0.2473 0.8471 +65646TIP3 H1 7001 5.085 2.720 12.665 2.0453 2.3447 -1.8928 +65646TIP3 H2 7002 5.136 2.599 12.588 -0.1754 0.8097 -1.0480 +65647TIP3 OH2 7003 9.783 10.553 8.835 -0.0068 0.5308 0.2641 +65647TIP3 H1 7004 9.701 10.582 8.795 -0.2606 -1.5430 -0.8752 +65647TIP3 H2 7005 9.851 10.585 8.776 0.0684 2.4183 1.3108 +65648TIP3 OH2 7006 6.390 2.925 14.352 0.3016 0.6797 -0.0332 +65648TIP3 H1 7007 6.344 2.982 14.291 1.5540 2.0818 0.2890 +65648TIP3 H2 7008 6.371 2.962 14.439 -0.9383 -0.9108 0.4227 +65649TIP3 OH2 7009 11.456 1.798 11.379 0.3511 -0.0422 0.6160 +65649TIP3 H1 7010 11.373 1.751 11.385 1.0292 -1.2517 0.9582 +65649TIP3 H2 7011 11.476 1.823 11.469 0.3256 0.3277 0.5224 +65650TIP3 OH2 7012 2.387 2.704 12.884 0.3307 -0.0451 -0.3952 +65650TIP3 H1 7013 2.404 2.610 12.882 -0.1694 -0.1481 -0.1116 +65650TIP3 H2 7014 2.364 2.721 12.976 1.0075 0.4598 -0.3163 +65651TIP3 OH2 7015 6.684 11.423 10.083 -0.4346 -0.1663 -0.3813 +65651TIP3 H1 7016 6.685 11.356 10.152 1.1729 2.0187 1.8853 +65651TIP3 H2 7017 6.600 11.467 10.093 0.1337 0.7070 0.8774 +65652TIP3 OH2 7018 2.616 9.016 9.081 -0.3637 0.6029 -0.0423 +65652TIP3 H1 7019 2.711 9.011 9.092 -0.4061 0.4957 0.2974 +65652TIP3 H2 7020 2.599 8.974 8.996 -0.1505 0.2090 0.1069 +65653TIP3 OH2 7021 10.830 2.904 12.535 0.1434 0.3849 -0.4941 +65653TIP3 H1 7022 10.828 3.000 12.530 0.7324 0.3961 -0.5909 +65653TIP3 H2 7023 10.738 2.879 12.540 -0.1396 0.8747 -2.2995 +65654TIP3 OH2 7024 5.029 2.274 13.309 0.0869 -0.0471 0.6408 +65654TIP3 H1 7025 5.118 2.257 13.278 -0.0293 -0.1732 0.3694 +65654TIP3 H2 7026 5.009 2.362 13.276 0.2650 0.1536 1.0629 +65655TIP3 OH2 7027 3.373 5.417 11.961 0.0943 -0.3686 0.1276 +65655TIP3 H1 7028 3.466 5.431 11.940 -0.2427 0.5707 -0.9165 +65655TIP3 H2 7029 3.372 5.391 12.052 1.4143 -0.7022 0.0685 +65656TIP3 OH2 7030 8.072 10.373 10.332 0.6643 -0.6007 -0.1425 +65656TIP3 H1 7031 8.015 10.415 10.267 3.1093 1.3988 -1.1467 +65656TIP3 H2 7032 8.021 10.376 10.413 -1.1200 -0.0521 -1.2097 +65657TIP3 OH2 7033 9.310 7.457 11.082 -0.0113 0.1304 -0.2011 +65657TIP3 H1 7034 9.390 7.408 11.062 0.2573 0.4888 -0.0136 +65657TIP3 H2 7035 9.290 7.433 11.173 -0.1793 -0.0435 -0.2828 +65658TIP3 OH2 7036 8.452 4.453 13.784 0.2957 0.0855 0.6225 +65658TIP3 H1 7037 8.441 4.546 13.766 1.3276 0.5187 2.0551 +65658TIP3 H2 7038 8.432 4.444 13.877 1.3503 -0.9127 0.7798 +65659TIP3 OH2 7039 7.483 7.328 8.610 0.2724 0.1724 -0.0183 +65659TIP3 H1 7040 7.500 7.271 8.535 0.8158 0.1185 0.1419 +65659TIP3 H2 7041 7.562 7.323 8.663 -0.0999 0.2196 0.5565 +65660TIP3 OH2 7042 6.019 7.690 11.076 -0.3871 -0.0964 0.5214 +65660TIP3 H1 7043 5.968 7.630 11.131 -0.3640 1.2627 2.1252 +65660TIP3 H2 7044 6.012 7.775 11.120 0.9776 0.7285 -0.7328 +65661TIP3 OH2 7045 10.592 9.804 11.102 -0.0603 -0.3297 0.1106 +65661TIP3 H1 7046 10.613 9.727 11.048 -0.8739 0.1676 -0.9401 +65661TIP3 H2 7047 10.626 9.781 11.189 1.9682 -0.8407 -0.7503 +65662TIP3 OH2 7048 6.182 9.505 10.466 0.2735 -0.3992 0.2109 +65662TIP3 H1 7049 6.195 9.417 10.501 -0.0004 -0.4591 0.1653 +65662TIP3 H2 7050 6.238 9.508 10.388 -0.5208 -0.9071 -0.4001 +65663TIP3 OH2 7051 4.396 3.353 15.249 -0.0860 -0.3281 0.5940 +65663TIP3 H1 7052 4.305 3.384 15.243 0.4260 0.9887 -1.7294 +65663TIP3 H2 7053 4.449 3.432 15.241 1.2650 -1.2793 -0.4155 +65664TIP3 OH2 7054 3.092 8.591 10.779 0.2376 -0.5993 0.2589 +65664TIP3 H1 7055 3.121 8.576 10.689 1.6485 0.1371 0.5554 +65664TIP3 H2 7056 3.162 8.553 10.833 -0.2093 -0.3440 1.0378 +65665TIP3 OH2 7057 7.661 4.111 11.001 0.2618 -0.2059 -0.9673 +65665TIP3 H1 7058 7.699 4.039 11.051 1.5191 0.7558 -0.4943 +65665TIP3 H2 7059 7.583 4.073 10.960 -0.4449 -1.2121 1.1473 +65666TIP3 OH2 7060 3.993 10.950 11.485 0.1244 -0.2855 -0.2709 +65666TIP3 H1 7061 3.909 10.929 11.443 -0.8976 1.1947 0.8979 +65666TIP3 H2 7062 4.048 10.874 11.469 -0.0005 0.2848 -4.6523 +65667TIP3 OH2 7063 9.554 2.237 11.247 0.1440 -0.1217 -0.1974 +65667TIP3 H1 7064 9.564 2.310 11.308 -0.5884 0.6972 -1.0291 +65667TIP3 H2 7065 9.479 2.188 11.280 0.7989 -0.6556 0.5110 +65668TIP3 OH2 7066 6.323 11.304 14.419 0.1549 0.0182 0.6606 +65668TIP3 H1 7067 6.406 11.304 14.467 0.7553 0.0016 -0.3670 +65668TIP3 H2 7068 6.280 11.385 14.446 1.7328 1.4439 -0.8671 +65669TIP3 OH2 7069 4.542 0.875 11.882 0.0171 -0.1587 0.5006 +65669TIP3 H1 7070 4.478 0.828 11.829 0.1198 -0.4260 0.6103 +65669TIP3 H2 7071 4.566 0.813 11.951 -1.2505 0.7111 1.7733 +65670TIP3 OH2 7072 2.408 5.750 14.038 0.4391 -0.6034 0.4288 +65670TIP3 H1 7073 2.377 5.838 14.060 -0.6224 -0.6836 -0.6608 +65670TIP3 H2 7074 2.489 5.765 13.989 0.2612 -0.2389 0.2440 +65671TIP3 OH2 7075 11.070 1.203 13.525 0.5516 0.2394 -0.3488 +65671TIP3 H1 7076 10.983 1.164 13.518 0.1972 0.7824 0.7445 +65671TIP3 H2 7077 11.056 1.284 13.574 1.7228 0.1615 0.1537 +65672TIP3 OH2 7078 8.946 9.285 10.134 -0.0285 0.0143 0.5258 +65672TIP3 H1 7079 8.934 9.228 10.058 0.4278 -0.5100 0.8430 +65672TIP3 H2 7080 9.019 9.343 10.109 1.7000 -1.6644 1.4033 +65673TIP3 OH2 7081 8.744 3.753 8.153 0.3151 0.1606 -0.7742 +65673TIP3 H1 7082 8.810 3.696 8.192 -1.0306 1.0020 3.1331 +65673TIP3 H2 7083 8.780 3.841 8.164 -1.1449 0.5953 0.9943 +65674TIP3 OH2 7084 8.445 4.860 14.023 0.0403 0.4857 0.7843 +65674TIP3 H1 7085 8.485 4.939 13.987 0.9075 0.3686 1.4896 +65674TIP3 H2 7086 8.474 4.789 13.965 1.3349 0.3175 1.6035 +65675TIP3 OH2 7087 8.321 8.301 15.548 0.0971 0.6424 -0.2738 +65675TIP3 H1 7088 8.393 8.257 15.504 -0.6521 0.9307 -1.8546 +65675TIP3 H2 7089 8.360 8.381 15.583 1.5661 -1.2538 2.9463 +65676TIP3 OH2 7090 11.542 4.887 8.312 0.1042 0.3525 -0.6381 +65676TIP3 H1 7091 11.467 4.827 8.306 -0.7915 1.2565 0.8856 +65676TIP3 H2 7092 11.543 4.915 8.403 1.4762 1.4409 -0.9575 +65677TIP3 OH2 7093 8.691 10.323 9.650 -0.1523 0.2201 -0.4157 +65677TIP3 H1 7094 8.631 10.333 9.577 1.1729 -1.0819 -1.7549 +65677TIP3 H2 7095 8.751 10.397 9.643 -1.1047 1.1004 0.4719 +65678TIP3 OH2 7096 0.443 10.007 11.451 -0.2616 -0.2156 0.2597 +65678TIP3 H1 7097 0.392 9.946 11.504 0.4737 0.0238 1.2788 +65678TIP3 H2 7098 0.379 10.069 11.416 -0.8476 -0.8088 0.2753 +65679TIP3 OH2 7099 9.480 4.049 10.316 -0.9400 0.6004 -0.8993 +65679TIP3 H1 7100 9.451 3.961 10.291 1.6446 -0.0671 -1.9091 +65679TIP3 H2 7101 9.414 4.107 10.280 -1.6767 -0.8512 -1.9985 +65680TIP3 OH2 7102 6.609 3.410 11.895 0.6623 -0.0194 0.2098 +65680TIP3 H1 7103 6.585 3.440 11.983 0.2953 1.6594 -0.4212 +65680TIP3 H2 7104 6.619 3.491 11.845 -0.5822 -0.9776 -1.6705 +65681TIP3 OH2 7105 6.280 0.278 7.810 0.0517 0.4526 -0.0747 +65681TIP3 H1 7106 6.198 0.249 7.849 0.9549 -1.6404 0.3942 +65681TIP3 H2 7107 6.274 0.253 7.718 0.5426 -0.6554 0.1778 +65682TIP3 OH2 7108 7.765 11.029 11.084 0.2674 -0.3612 -0.0975 +65682TIP3 H1 7109 7.726 10.949 11.048 -0.1947 -0.3110 0.2767 +65682TIP3 H2 7110 7.692 11.075 11.125 0.7148 -0.2463 0.5915 +65683TIP3 OH2 7111 1.040 4.799 13.546 -0.1094 0.0121 -0.1529 +65683TIP3 H1 7112 0.944 4.794 13.554 -0.0777 -0.3186 0.0428 +65683TIP3 H2 7113 1.062 4.729 13.484 0.0522 -0.2352 0.1847 +65684TIP3 OH2 7114 7.845 6.434 12.561 -0.3013 -0.5297 -0.4450 +65684TIP3 H1 7115 7.863 6.345 12.590 -5.5961 -1.3830 1.3674 +65684TIP3 H2 7116 7.908 6.488 12.607 0.4503 -3.0350 1.6971 +65685TIP3 OH2 7117 2.330 10.120 11.614 -0.7862 -0.7549 0.1807 +65685TIP3 H1 7118 2.283 10.165 11.684 -0.5637 0.2817 -0.3292 +65685TIP3 H2 7119 2.400 10.180 11.589 0.6692 -2.1449 0.7376 +65686TIP3 OH2 7120 10.031 4.224 13.543 -0.2203 -0.3040 -0.2651 +65686TIP3 H1 7121 10.093 4.176 13.488 0.5063 0.2412 0.0537 +65686TIP3 H2 7122 9.982 4.156 13.589 2.5276 -0.8457 2.1323 +65687TIP3 OH2 7123 6.782 0.609 10.606 0.3578 -0.5464 -0.4624 +65687TIP3 H1 7124 6.847 0.616 10.536 -0.9330 0.1656 -1.6483 +65687TIP3 H2 7125 6.770 0.700 10.635 -1.4125 -0.3952 -1.5438 +65688TIP3 OH2 7126 1.871 7.062 10.355 -0.3068 0.4930 0.1446 +65688TIP3 H1 7127 1.792 7.022 10.318 -0.0129 -1.2756 1.3096 +65688TIP3 H2 7128 1.943 7.011 10.319 0.2833 1.6642 -0.3725 +65689TIP3 OH2 7129 9.864 11.183 13.206 -0.3692 0.5076 0.2936 +65689TIP3 H1 7130 9.900 11.116 13.265 2.8540 0.8952 -1.0219 +65689TIP3 H2 7131 9.872 11.144 13.119 1.0962 2.3651 -0.4533 +65690TIP3 OH2 7132 4.019 5.711 12.689 0.3692 -0.2943 0.2801 +65690TIP3 H1 7133 4.108 5.710 12.724 0.2696 -1.2206 0.5176 +65690TIP3 H2 7134 3.973 5.643 12.737 -0.7709 0.8687 0.9001 +65691TIP3 OH2 7135 8.694 0.632 12.935 -0.2876 0.6890 -0.5133 +65691TIP3 H1 7136 8.704 0.588 12.850 -0.4632 0.8857 -0.6377 +65691TIP3 H2 7137 8.631 0.578 12.983 1.0477 -0.3467 0.1305 +65692TIP3 OH2 7138 10.053 6.719 13.887 -0.4931 -0.1575 -0.4861 +65692TIP3 H1 7139 10.146 6.700 13.875 0.1042 1.0136 1.8803 +65692TIP3 H2 7140 10.042 6.808 13.853 -0.8778 -0.4323 -1.1211 +65693TIP3 OH2 7141 9.434 6.495 8.252 -0.0888 -0.3190 0.3291 +65693TIP3 H1 7142 9.469 6.490 8.340 -0.1964 0.9018 0.4589 +65693TIP3 H2 7143 9.345 6.461 8.260 0.6172 -2.3665 0.2124 +65694TIP3 OH2 7144 10.360 9.012 7.937 0.0715 -0.0129 0.1700 +65694TIP3 H1 7145 10.433 9.071 7.956 1.5526 -0.1697 -3.9438 +65694TIP3 H2 7146 10.282 9.067 7.948 0.8459 0.6587 2.9550 +65695TIP3 OH2 7147 7.394 5.305 10.507 0.5987 -0.2250 -0.3330 +65695TIP3 H1 7148 7.419 5.282 10.417 0.1133 -1.5247 -0.1613 +65695TIP3 H2 7149 7.477 5.310 10.554 0.8316 0.1026 -0.7612 +65696TIP3 OH2 7150 2.986 7.605 13.131 0.0051 -0.3825 0.6439 +65696TIP3 H1 7151 2.937 7.677 13.173 0.1428 0.1327 -0.0549 +65696TIP3 H2 7152 3.076 7.637 13.128 -0.2340 0.2027 -1.3079 +65697TIP3 OH2 7153 5.714 6.489 14.508 0.5050 0.3796 0.6688 +65697TIP3 H1 7154 5.793 6.454 14.549 0.7424 0.1200 0.0016 +65697TIP3 H2 7155 5.735 6.493 14.415 -0.5219 -0.3834 0.3890 +65698TIP3 OH2 7156 2.569 0.085 10.436 0.3555 0.2460 0.4785 +65698TIP3 H1 7157 2.562 -0.001 10.396 1.3636 0.0727 0.6266 +65698TIP3 H2 7158 2.601 0.068 10.525 -2.5299 0.5737 1.6642 +65699TIP3 OH2 7159 8.325 9.071 9.894 0.2162 0.2370 0.6381 +65699TIP3 H1 7160 8.323 9.145 9.834 1.0793 -0.2771 -0.0518 +65699TIP3 H2 7161 8.369 9.104 9.972 0.0516 0.6133 0.5720 +65700TIP3 OH2 7162 10.738 4.884 8.176 0.0127 0.1727 -0.2463 +65700TIP3 H1 7163 10.806 4.848 8.233 0.3930 -0.1565 -0.8945 +65700TIP3 H2 7164 10.670 4.817 8.174 -0.4558 0.6074 0.6003 +65701TIP3 OH2 7165 8.849 2.090 8.190 0.0961 0.5721 -0.2177 +65701TIP3 H1 7166 8.778 2.074 8.252 0.2087 -0.4617 -0.3394 +65701TIP3 H2 7167 8.865 2.005 8.149 3.1777 0.0820 1.6827 +65702TIP3 OH2 7168 2.128 11.545 7.324 0.0498 0.1202 0.1680 +65702TIP3 H1 7169 2.211 11.499 7.334 0.1381 0.0969 -0.6508 +65702TIP3 H2 7170 2.066 11.477 7.298 -0.6695 -0.2335 2.5211 +65703TIP3 OH2 7171 9.610 6.028 9.463 -0.7877 0.1778 -0.3843 +65703TIP3 H1 7172 9.695 6.069 9.478 -1.2765 1.1011 -0.0276 +65703TIP3 H2 7173 9.552 6.101 9.443 -1.4885 -0.4449 -0.6484 +65704TIP3 OH2 7174 6.341 8.454 14.144 -0.3657 0.3992 -0.5979 +65704TIP3 H1 7175 6.380 8.453 14.231 1.2290 1.5570 -1.2497 +65704TIP3 H2 7176 6.416 8.453 14.084 -1.3631 1.3693 -1.9302 +65705TIP3 OH2 7177 7.491 1.206 9.618 0.4681 -0.4016 -0.6854 +65705TIP3 H1 7178 7.424 1.178 9.681 -1.1394 0.7768 -1.7834 +65705TIP3 H2 7179 7.489 1.302 9.622 1.0305 -0.3270 -1.7958 +65706TIP3 OH2 7180 7.569 9.369 9.937 0.0125 0.4752 -0.4160 +65706TIP3 H1 7181 7.574 9.462 9.913 -0.4789 0.6897 0.2668 +65706TIP3 H2 7182 7.599 9.322 9.859 -1.7438 1.1353 -1.5426 +65707TIP3 OH2 7183 10.353 10.482 11.700 -0.4604 0.2055 -0.5761 +65707TIP3 H1 7184 10.343 10.493 11.794 -0.3437 1.5342 -0.6927 +65707TIP3 H2 7185 10.373 10.570 11.668 -2.6360 0.2241 -2.1003 +65708TIP3 OH2 7186 6.756 8.333 9.939 -0.1770 -0.0305 0.3694 +65708TIP3 H1 7187 6.823 8.340 9.871 -1.0635 0.8231 -0.4437 +65708TIP3 H2 7188 6.800 8.362 10.019 0.6871 -0.3902 0.0325 +65709TIP3 OH2 7189 0.774 10.119 11.769 0.5849 0.2724 -0.1076 +65709TIP3 H1 7190 0.759 10.099 11.677 0.5800 1.0797 -0.2872 +65709TIP3 H2 7191 0.762 10.035 11.814 0.2796 -0.0615 -0.8004 +65710TIP3 OH2 7192 1.634 6.047 14.429 -0.2449 0.1867 0.1139 +65710TIP3 H1 7193 1.621 6.078 14.518 -2.0317 1.0303 -0.3864 +65710TIP3 H2 7194 1.619 5.953 14.433 1.7257 -0.1256 1.0326 +65711TIP3 OH2 7195 6.345 9.621 14.873 -0.3656 0.4293 -0.1004 +65711TIP3 H1 7196 6.333 9.607 14.779 -2.3054 -3.0885 0.4960 +65711TIP3 H2 7197 6.410 9.556 14.898 -1.2372 0.0467 1.2561 +65712TIP3 OH2 7198 10.095 2.707 11.967 -0.2249 0.0554 -0.1055 +65712TIP3 H1 7199 10.176 2.747 11.937 -0.2183 -0.6970 -1.1205 +65712TIP3 H2 7200 10.038 2.706 11.890 -2.4500 3.4908 1.2494 +65713TIP3 OH2 7201 1.953 7.588 8.386 0.1046 0.4026 -0.6803 +65713TIP3 H1 7202 1.905 7.534 8.324 0.9490 0.9071 -1.7935 +65713TIP3 H2 7203 2.021 7.530 8.420 0.0180 0.3076 -0.6662 +65714TIP3 OH2 7204 9.295 6.605 10.075 -0.0819 -0.2265 0.2807 +65714TIP3 H1 7205 9.285 6.697 10.048 2.2475 0.7895 2.4630 +65714TIP3 H2 7206 9.361 6.570 10.014 1.9303 0.7940 1.7266 +65715TIP3 OH2 7207 9.535 2.105 12.789 -0.2476 0.3079 -0.3287 +65715TIP3 H1 7208 9.506 2.192 12.763 -1.0938 -0.1209 -0.8834 +65715TIP3 H2 7209 9.482 2.083 12.865 -1.1700 -0.3328 -1.1265 +65716TIP3 OH2 7210 4.177 3.731 13.398 0.5342 -0.2839 -0.1233 +65716TIP3 H1 7211 4.258 3.680 13.391 0.6995 0.0841 -1.0574 +65716TIP3 H2 7212 4.205 3.814 13.436 0.3416 -0.7050 0.9591 +65717TIP3 OH2 7213 9.012 5.213 8.510 -0.1003 0.1655 0.2374 +65717TIP3 H1 7214 8.999 5.134 8.457 0.6008 -0.9896 1.7052 +65717TIP3 H2 7215 8.961 5.281 8.465 -1.0619 -1.2081 -0.8340 +65718TIP3 OH2 7216 0.592 7.434 11.938 -0.0014 0.0071 0.9098 +65718TIP3 H1 7217 0.605 7.340 11.946 0.2081 0.0262 0.7861 +65718TIP3 H2 7218 0.678 7.469 11.914 -0.1662 0.1819 0.5606 +65719TIP3 OH2 7219 8.892 11.268 10.080 -0.5021 -0.2718 -0.2468 +65719TIP3 H1 7220 8.927 11.261 9.991 2.4571 1.5323 0.6393 +65719TIP3 H2 7221 8.905 11.182 10.118 1.6597 -0.1119 -0.4939 +65720TIP3 OH2 7222 6.062 8.580 12.613 -0.0771 0.0766 -0.2510 +65720TIP3 H1 7223 6.102 8.603 12.528 -0.3146 -0.3270 -0.4706 +65720TIP3 H2 7224 5.970 8.601 12.602 0.4220 4.0847 1.2726 +65721TIP3 OH2 7225 5.916 11.425 9.506 0.5115 -0.4440 0.3721 +65721TIP3 H1 7226 5.902 11.351 9.446 -1.7899 -0.1430 0.4364 +65721TIP3 H2 7227 5.891 11.390 9.592 0.6436 0.0566 0.6160 +65722TIP3 OH2 7228 9.406 9.201 12.680 0.2383 0.0983 -0.1580 +65722TIP3 H1 7229 9.339 9.164 12.736 -0.0004 0.0810 -0.4538 +65722TIP3 H2 7230 9.481 9.142 12.689 0.3841 0.3784 0.5421 +65723TIP3 OH2 7231 9.752 7.852 12.868 0.0058 0.5175 0.2893 +65723TIP3 H1 7232 9.770 7.824 12.779 2.2760 -1.8767 1.3670 +65723TIP3 H2 7233 9.831 7.900 12.895 -0.4887 0.8978 1.1017 +65724TIP3 OH2 7234 0.571 7.222 14.148 -0.1573 0.2312 -0.5294 +65724TIP3 H1 7235 0.602 7.206 14.058 -0.4917 1.4702 -0.8866 +65724TIP3 H2 7236 0.520 7.144 14.170 0.1558 -0.2089 -1.3181 +65725TIP3 OH2 7237 5.030 8.093 13.504 0.1996 -0.1717 -0.2333 +65725TIP3 H1 7238 4.945 8.100 13.460 0.4707 1.6088 -0.5795 +65725TIP3 H2 7239 5.055 8.001 13.494 -0.8854 -0.3505 -1.6743 +65726TIP3 OH2 7240 6.313 1.384 13.856 0.4013 0.2621 0.3463 +65726TIP3 H1 7241 6.361 1.466 13.863 2.6979 -0.9196 -0.3119 +65726TIP3 H2 7242 6.379 1.316 13.873 -1.4933 -1.4547 1.3362 +65727TIP3 OH2 7243 2.308 9.671 14.579 -0.0102 -0.3131 0.4392 +65727TIP3 H1 7244 2.246 9.629 14.638 1.4303 2.2375 4.1555 +65727TIP3 H2 7245 2.286 9.764 14.582 2.1751 0.3044 -0.3717 +65728TIP3 OH2 7246 2.404 5.383 8.873 0.2350 -0.6511 -0.1756 +65728TIP3 H1 7247 2.395 5.444 8.800 -0.5145 -2.2980 -1.5203 +65728TIP3 H2 7248 2.354 5.424 8.944 0.3110 0.6083 -0.8183 +65729TIP3 OH2 7249 6.289 3.252 10.830 -0.4203 -0.0071 -0.2137 +65729TIP3 H1 7250 6.349 3.303 10.776 -1.7607 0.8926 -0.9211 +65729TIP3 H2 7251 6.330 3.166 10.836 1.1987 0.7272 -0.1830 +65730TIP3 OH2 7252 0.131 9.859 13.096 -0.0171 0.2086 0.1729 +65730TIP3 H1 7253 0.193 9.929 13.074 -0.2015 0.4958 0.5401 +65730TIP3 H2 7254 0.176 9.778 13.072 0.6606 0.3940 0.7826 +65731TIP3 OH2 7255 0.134 7.150 14.636 0.4779 0.1147 0.8286 +65731TIP3 H1 7256 0.217 7.198 14.649 -0.4619 1.6627 1.3941 +65731TIP3 H2 7257 0.107 7.124 14.724 1.0860 -1.7311 0.5089 +65732TIP3 OH2 7258 4.969 7.442 8.758 -0.1932 -0.1432 -0.2404 +65732TIP3 H1 7259 4.988 7.481 8.672 -2.6297 0.0218 -0.7673 +65732TIP3 H2 7260 5.038 7.475 8.815 0.1178 1.6993 -1.5979 +65733TIP3 OH2 7261 5.661 8.944 11.044 -0.4295 -0.2978 -0.2482 +65733TIP3 H1 7262 5.735 8.993 11.081 0.1414 0.4376 -2.2423 +65733TIP3 H2 7263 5.585 9.000 11.058 0.0631 0.7678 -1.6340 +65734TIP3 OH2 7264 10.674 0.093 13.919 0.2262 0.4777 -0.1348 +65734TIP3 H1 7265 10.675 0.178 13.962 -0.6656 -0.0858 1.0524 +65734TIP3 H2 7266 10.581 0.070 13.914 0.5488 -1.8717 2.5289 +65735TIP3 OH2 7267 5.475 6.422 16.200 0.0424 0.1681 -0.4444 +65735TIP3 H1 7268 5.394 6.375 16.186 -0.3454 0.7913 -0.3531 +65735TIP3 H2 7269 5.544 6.356 16.191 -0.4329 -0.2481 -1.1118 +65736TIP3 OH2 7270 0.877 4.795 14.655 0.0045 -0.4525 -0.8553 +65736TIP3 H1 7271 0.808 4.855 14.683 -0.7443 -1.3489 -0.7357 +65736TIP3 H2 7272 0.914 4.762 14.737 0.0596 -0.5608 -0.9244 +65737TIP3 OH2 7273 0.630 0.676 8.594 -0.1071 0.2104 -0.3555 +65737TIP3 H1 7274 0.652 0.750 8.537 -2.3990 0.5632 -0.8827 +65737TIP3 H2 7275 0.647 0.599 8.540 -0.8808 0.4884 -1.0149 +65738TIP3 OH2 7276 2.949 0.504 12.947 0.2490 0.0556 -0.0927 +65738TIP3 H1 7277 2.952 0.598 12.928 2.0299 0.0730 0.0836 +65738TIP3 H2 7278 3.025 0.468 12.901 -0.1973 -1.2392 0.1519 +65739TIP3 OH2 7279 5.240 3.505 9.730 -0.7453 -0.2301 0.0546 +65739TIP3 H1 7280 5.261 3.487 9.822 -0.2879 -0.5812 -0.1079 +65739TIP3 H2 7281 5.146 3.493 9.724 -0.4961 -2.6702 -0.0257 +65740TIP3 OH2 7282 9.015 8.691 13.897 -0.4424 -0.1928 0.1836 +65740TIP3 H1 7283 9.080 8.760 13.913 -1.5118 0.5250 1.7352 +65740TIP3 H2 7284 9.056 8.611 13.930 0.4343 -0.1312 -0.7268 +65741TIP3 OH2 7285 10.254 10.456 14.629 0.6852 -0.2542 -0.2138 +65741TIP3 H1 7286 10.324 10.494 14.683 0.0685 1.8722 -0.7843 +65741TIP3 H2 7287 10.195 10.415 14.692 1.0507 0.3464 0.5440 +65742TIP3 OH2 7288 10.393 6.995 13.824 0.1905 0.0236 0.0350 +65742TIP3 H1 7289 10.404 7.089 13.808 -0.1383 0.2454 1.0694 +65742TIP3 H2 7290 10.316 6.988 13.880 0.2200 -0.8631 -0.0117 +65743TIP3 OH2 7291 5.546 10.741 12.379 0.6462 -0.1098 0.3232 +65743TIP3 H1 7292 5.475 10.746 12.443 1.9698 0.2734 1.8382 +65743TIP3 H2 7293 5.568 10.832 12.359 0.2557 -0.2259 -0.6860 +65744TIP3 OH2 7294 6.714 2.863 8.846 0.2825 -0.3766 -0.0437 +65744TIP3 H1 7295 6.664 2.793 8.804 1.2197 -0.7785 -0.5315 +65744TIP3 H2 7296 6.793 2.820 8.879 -0.3091 -0.0318 1.9851 +65745TIP3 OH2 7297 6.088 2.287 9.442 0.2402 0.3762 -0.6169 +65745TIP3 H1 7298 6.058 2.196 9.429 -3.1463 1.4382 -1.4444 +65745TIP3 H2 7299 6.145 2.283 9.518 -0.8705 -2.3048 0.2116 +65746TIP3 OH2 7300 8.563 4.739 10.856 0.3165 -0.3006 0.6074 +65746TIP3 H1 7301 8.610 4.778 10.930 0.5978 -0.1572 0.3540 +65746TIP3 H2 7302 8.626 4.740 10.784 0.0698 -0.5134 0.3867 +65747TIP3 OH2 7303 8.581 0.588 13.648 -0.1889 -0.7562 0.5722 +65747TIP3 H1 7304 8.662 0.537 13.650 -0.5043 -1.3330 -0.6716 +65747TIP3 H2 7305 8.577 0.623 13.559 -1.7647 -1.4720 0.3402 +65748TIP3 OH2 7306 3.564 2.552 9.573 -0.2450 -0.4844 -0.8132 +65748TIP3 H1 7307 3.590 2.487 9.639 -1.5459 0.1434 0.3667 +65748TIP3 H2 7308 3.615 2.529 9.495 2.8232 -0.1134 0.9133 +65749TIP3 OH2 7309 9.940 4.645 12.879 0.0757 0.2025 -0.0079 +65749TIP3 H1 7310 9.999 4.570 12.888 0.6801 0.7151 0.3865 +65749TIP3 H2 7311 9.853 4.611 12.901 0.6235 0.0720 2.1792 +65750TIP3 OH2 7312 8.721 9.732 8.861 -0.7686 0.0464 0.6368 +65750TIP3 H1 7313 8.654 9.701 8.801 0.6267 1.4905 -1.8248 +65750TIP3 H2 7314 8.689 9.816 8.892 0.3567 1.3518 -1.5419 +65751TIP3 OH2 7315 4.589 0.781 14.917 -0.3608 -0.3739 0.2691 +65751TIP3 H1 7316 4.514 0.804 14.861 -0.7585 -0.0666 0.9142 +65751TIP3 H2 7317 4.662 0.830 14.879 -0.7115 0.1510 0.2455 +65752TIP3 OH2 7318 10.476 3.601 10.262 0.2374 -0.4669 0.1568 +65752TIP3 H1 7319 10.500 3.529 10.319 1.0243 0.7218 1.3730 +65752TIP3 H2 7320 10.556 3.623 10.214 -0.3904 -1.4073 -1.4227 +65753TIP3 OH2 7321 1.002 5.541 11.301 0.1631 0.2087 -0.4155 +65753TIP3 H1 7322 1.005 5.499 11.215 0.7425 0.3458 -0.4651 +65753TIP3 H2 7323 1.061 5.616 11.293 1.0012 -0.3457 0.3924 +65754TIP3 OH2 7324 2.754 8.589 11.313 -0.6078 0.1569 -0.2595 +65754TIP3 H1 7325 2.793 8.626 11.393 1.3627 -1.7336 -0.2457 +65754TIP3 H2 7326 2.719 8.664 11.266 1.1487 1.7502 0.8380 +65755TIP3 OH2 7327 6.388 0.491 12.752 -0.8357 -0.8348 -0.2708 +65755TIP3 H1 7328 6.438 0.572 12.757 -0.0944 -1.3661 1.9226 +65755TIP3 H2 7329 6.449 0.427 12.715 -1.2528 -0.5431 -1.5010 +65756TIP3 OH2 7330 3.256 1.494 14.897 -0.2904 0.6073 -0.2104 +65756TIP3 H1 7331 3.306 1.545 14.960 -0.4843 0.5549 -0.0136 +65756TIP3 H2 7332 3.238 1.411 14.941 0.2927 0.2428 -0.6431 +65757TIP3 OH2 7333 0.316 6.675 11.912 -0.0408 0.3543 -0.5419 +65757TIP3 H1 7334 0.354 6.616 11.978 -0.3398 0.5573 -0.1858 +65757TIP3 H2 7335 0.361 6.758 11.925 -1.7509 1.1277 1.0509 +65758TIP3 OH2 7336 3.229 3.742 10.663 -0.8008 0.0296 -0.2753 +65758TIP3 H1 7337 3.318 3.750 10.628 -0.4044 -0.4504 0.5922 +65758TIP3 H2 7338 3.173 3.758 10.587 0.0233 -0.2121 -0.9624 +65759TIP3 OH2 7339 1.085 7.757 11.037 0.4232 -0.0148 0.6070 +65759TIP3 H1 7340 1.022 7.779 11.106 0.3082 0.6971 0.2818 +65759TIP3 H2 7341 1.105 7.664 11.051 -0.4820 -0.1756 0.8948 +65760TIP3 OH2 7342 6.460 6.745 14.612 0.1909 0.0391 -0.2452 +65760TIP3 H1 7343 6.451 6.695 14.531 0.3861 -1.3004 0.5250 +65760TIP3 H2 7344 6.547 6.722 14.644 0.0844 0.4901 0.3889 +65761TIP3 OH2 7345 6.459 0.581 14.154 0.3840 0.0577 -0.2715 +65761TIP3 H1 7346 6.542 0.577 14.201 -0.0596 -0.7871 0.4525 +65761TIP3 H2 7347 6.416 0.659 14.188 -0.3732 -1.0861 1.4953 +65762TIP3 OH2 7348 8.533 1.334 9.390 0.3570 -0.1695 -0.3033 +65762TIP3 H1 7349 8.470 1.403 9.369 0.5322 0.5422 1.3554 +65762TIP3 H2 7350 8.521 1.269 9.321 -0.6630 0.9550 -1.2317 +65763TIP3 OH2 7351 1.130 6.563 9.317 0.0214 -0.1884 -0.0253 +65763TIP3 H1 7352 1.220 6.572 9.288 -0.0213 -0.7106 -0.3377 +65763TIP3 H2 7353 1.078 6.589 9.241 -0.0990 0.8555 0.3994 +65764TIP3 OH2 7354 9.768 3.928 9.021 0.2596 0.2958 -0.4142 +65764TIP3 H1 7355 9.734 4.018 9.030 -0.4344 0.0714 -0.6822 +65764TIP3 H2 7356 9.789 3.902 9.111 -0.7382 0.2799 -0.1701 +65765TIP3 OH2 7357 10.994 6.906 13.310 -1.0378 -0.2427 0.0484 +65765TIP3 H1 7358 10.977 6.989 13.354 -2.7197 -1.2450 1.3772 +65765TIP3 H2 7359 10.908 6.877 13.279 -0.7418 -2.2130 0.9609 +65766TIP3 OH2 7360 11.051 3.964 12.635 -0.6371 0.1118 -0.2299 +65766TIP3 H1 7361 11.138 3.928 12.616 -0.9975 -1.2455 0.5752 +65766TIP3 H2 7362 10.997 3.888 12.654 -1.0634 1.0749 3.0619 +65767TIP3 OH2 7363 9.992 3.322 10.498 -0.0512 0.1416 -0.4883 +65767TIP3 H1 7364 9.961 3.412 10.488 -0.0839 0.3583 1.2181 +65767TIP3 H2 7365 10.078 3.330 10.538 -0.1530 -0.5877 -0.0917 +65768TIP3 OH2 7366 4.847 9.851 8.024 0.0739 -0.1824 -0.0435 +65768TIP3 H1 7367 4.912 9.866 7.955 1.0314 -2.2927 0.3122 +65768TIP3 H2 7368 4.817 9.761 8.010 -0.3857 -0.3433 1.7080 +65769TIP3 OH2 7369 7.365 3.107 13.162 0.5054 -0.1606 -0.6705 +65769TIP3 H1 7370 7.293 3.164 13.137 0.8084 0.6903 0.2933 +65769TIP3 H2 7371 7.441 3.166 13.169 1.5162 -1.1589 -2.4951 +65770TIP3 OH2 7372 4.067 3.683 8.646 -0.5527 0.3444 0.6073 +65770TIP3 H1 7373 3.994 3.687 8.584 0.5654 0.6434 -0.7346 +65770TIP3 H2 7374 4.145 3.687 8.591 0.4863 1.3492 2.0872 +65771TIP3 OH2 7375 5.788 7.238 7.610 -0.4298 0.1821 0.3630 +65771TIP3 H1 7376 5.786 7.303 7.681 0.8251 1.0432 -0.3435 +65771TIP3 H2 7377 5.780 7.154 7.655 -3.5790 0.7966 1.1887 +65772TIP3 OH2 7378 6.984 4.356 12.699 0.2497 0.5052 0.5300 +65772TIP3 H1 7379 6.913 4.321 12.645 0.0797 1.3458 0.1866 +65772TIP3 H2 7380 7.010 4.283 12.755 -1.9757 0.5914 1.8309 +65773TIP3 OH2 7381 7.122 5.010 9.166 0.0306 0.0250 -0.0939 +65773TIP3 H1 7382 7.128 4.923 9.204 -1.9364 0.1909 0.7393 +65773TIP3 H2 7383 7.097 4.995 9.075 -0.4957 -0.2723 0.0985 +65774TIP3 OH2 7384 4.761 0.725 8.749 -0.4761 -0.4897 -0.8823 +65774TIP3 H1 7385 4.748 0.732 8.843 -3.3046 -0.0034 -1.2241 +65774TIP3 H2 7386 4.790 0.812 8.722 -1.4650 -0.0750 -0.6540 +65775TIP3 OH2 7387 5.559 0.241 14.693 -0.1994 -0.2382 -0.1618 +65775TIP3 H1 7388 5.624 0.183 14.732 -1.0888 -0.2206 1.4304 +65775TIP3 H2 7389 5.506 0.185 14.637 0.9064 -0.3280 -1.1559 +65776TIP3 OH2 7390 3.332 3.401 10.799 -0.5411 -0.2795 0.3840 +65776TIP3 H1 7391 3.257 3.351 10.832 -1.2428 -0.0512 -0.7977 +65776TIP3 H2 7392 3.356 3.458 10.871 -0.8498 -1.0719 1.1420 +65777TIP3 OH2 7393 11.275 0.623 13.913 0.0396 -0.0406 0.1615 +65777TIP3 H1 7394 11.249 0.581 13.995 -0.1435 -0.1760 0.0343 +65777TIP3 H2 7395 11.362 0.659 13.931 -1.1315 2.4658 1.3478 +65778TIP3 OH2 7396 4.619 2.849 8.724 -0.5524 -0.3329 -0.1785 +65778TIP3 H1 7397 4.683 2.781 8.742 0.6982 0.9581 0.4640 +65778TIP3 H2 7398 4.572 2.860 8.806 -1.6180 -1.2663 -0.6443 +65779TIP3 OH2 7399 7.763 8.595 12.278 0.3022 -0.4836 -0.1180 +65779TIP3 H1 7400 7.828 8.664 12.266 0.8244 -1.0654 -0.6884 +65779TIP3 H2 7401 7.692 8.637 12.328 1.0245 0.2040 0.3450 +65780TIP3 OH2 7402 9.169 0.070 15.246 -0.5219 -0.0782 -0.1806 +65780TIP3 H1 7403 9.202 0.159 15.258 1.1155 -0.5707 -0.6992 +65780TIP3 H2 7404 9.164 0.035 15.335 0.3793 0.0316 -0.0743 +65781TIP3 OH2 7405 1.717 10.657 9.684 -0.6467 -0.0028 -0.6158 +65781TIP3 H1 7406 1.776 10.656 9.759 1.6432 -0.3567 -2.3263 +65781TIP3 H2 7407 1.726 10.570 9.644 -3.1368 -0.4396 -0.3885 +65782TIP3 OH2 7408 5.815 3.087 11.471 0.0231 0.3359 -0.4678 +65782TIP3 H1 7409 5.894 3.137 11.490 0.1202 -0.1291 0.4287 +65782TIP3 H2 7410 5.744 3.151 11.475 0.0529 0.3176 1.4432 +65783TIP3 OH2 7411 11.365 10.483 12.298 -0.2047 -0.6550 -0.3121 +65783TIP3 H1 7412 11.335 10.395 12.324 -0.3854 -0.7360 -0.7781 +65783TIP3 H2 7413 11.409 10.469 12.215 -0.6261 -0.2392 -0.6093 +65784TIP3 OH2 7414 4.907 1.370 12.071 0.7812 -0.1332 0.3274 +65784TIP3 H1 7415 4.840 1.435 12.050 0.5641 -0.5625 -0.3195 +65784TIP3 H2 7416 4.889 1.347 12.162 0.2731 0.0171 0.2679 +65785TIP3 OH2 7417 9.548 10.394 14.218 0.4004 -0.0589 -0.6059 +65785TIP3 H1 7418 9.452 10.399 14.224 0.3171 -1.1741 -0.7119 +65785TIP3 H2 7419 9.580 10.430 14.300 -0.0941 0.7533 -0.7621 +65786TIP3 OH2 7420 0.136 10.697 10.869 0.1477 -0.4480 0.3073 +65786TIP3 H1 7421 0.062 10.756 10.882 -1.8250 -1.7919 -3.2472 +65786TIP3 H2 7422 0.197 10.746 10.814 0.0404 -0.6098 0.0394 +65787TIP3 OH2 7423 7.265 3.492 13.347 -0.0619 -0.3577 0.1298 +65787TIP3 H1 7424 7.338 3.542 13.311 -0.5873 0.7292 0.5301 +65787TIP3 H2 7425 7.305 3.437 13.415 0.4798 -0.2798 -0.1207 +65788TIP3 OH2 7426 3.702 11.341 7.426 -0.7948 0.1873 -0.0062 +65788TIP3 H1 7427 3.670 11.412 7.372 0.0319 0.1422 -0.5717 +65788TIP3 H2 7428 3.780 11.377 7.469 -0.8496 -0.1118 0.3499 +65789TIP3 OH2 7429 9.689 4.636 15.427 -0.0662 -0.1462 -0.3874 +65789TIP3 H1 7430 9.708 4.553 15.385 -0.6596 -1.9418 2.5833 +65789TIP3 H2 7431 9.775 4.675 15.443 0.2525 -0.4827 -1.2487 +65790TIP3 OH2 7432 5.822 8.204 11.573 0.2978 0.6025 0.0601 +65790TIP3 H1 7433 5.891 8.226 11.511 0.5424 1.8031 0.7307 +65790TIP3 H2 7434 5.831 8.269 11.643 -2.2028 1.5098 -0.3693 +65791TIP3 OH2 7435 5.154 9.479 13.694 -0.0033 0.1686 -0.8022 +65791TIP3 H1 7436 5.244 9.469 13.722 -0.4814 -0.5801 0.5485 +65791TIP3 H2 7437 5.120 9.551 13.748 -0.5811 -0.4551 -0.3165 +65792TIP3 OH2 7438 9.145 9.406 8.043 -0.6380 -0.0326 0.4389 +65792TIP3 H1 7439 9.139 9.446 8.129 0.7512 -2.5651 1.8480 +65792TIP3 H2 7440 9.226 9.441 8.005 -0.8825 0.5573 0.4570 +65793TIP3 OH2 7441 7.071 4.018 13.557 0.7488 -0.0429 0.6699 +65793TIP3 H1 7442 7.107 4.085 13.614 0.2804 0.4955 0.3407 +65793TIP3 H2 7443 7.002 3.977 13.609 0.0533 0.7142 0.3598 +65794TIP3 OH2 7444 4.530 2.522 14.288 -0.2426 0.1375 0.2028 +65794TIP3 H1 7445 4.620 2.489 14.286 -0.2004 0.2607 -0.3019 +65794TIP3 H2 7446 4.529 2.590 14.220 -0.7436 0.0619 0.1331 +65795TIP3 OH2 7447 7.260 3.550 11.212 0.1560 0.3360 0.5274 +65795TIP3 H1 7448 7.236 3.533 11.303 3.0802 -0.2952 1.3014 +65795TIP3 H2 7449 7.280 3.643 11.209 1.5136 0.0799 0.9705 +65796TIP3 OH2 7450 0.711 7.898 10.218 0.7486 0.0135 0.2428 +65796TIP3 H1 7451 0.701 7.973 10.277 1.0649 -0.2164 0.5951 +65796TIP3 H2 7452 0.692 7.822 10.274 0.9207 -0.1980 0.0128 +65797TIP3 OH2 7453 3.231 11.462 8.622 -0.1654 0.3798 0.1978 +65797TIP3 H1 7454 3.192 11.378 8.648 0.6871 -0.4750 -1.1001 +65797TIP3 H2 7455 3.200 11.476 8.532 0.0996 1.2051 0.2258 +65798TIP3 OH2 7456 6.868 4.076 9.414 0.4380 0.7653 0.6741 +65798TIP3 H1 7457 6.803 4.144 9.397 -0.7416 -0.9165 -2.1611 +65798TIP3 H2 7458 6.842 4.040 9.499 -0.8570 1.7279 0.7186 +65799TIP3 OH2 7459 2.239 3.088 13.454 -0.2819 0.4870 0.2458 +65799TIP3 H1 7460 2.168 3.037 13.494 0.0205 -0.2908 -0.1798 +65799TIP3 H2 7461 2.256 3.159 13.516 -2.2203 1.3841 -0.1847 +65800TIP3 OH2 7462 3.181 11.206 8.734 -0.5334 -0.0124 -0.1011 +65800TIP3 H1 7463 3.235 11.238 8.805 0.2232 0.1239 -0.7239 +65800TIP3 H2 7464 3.128 11.137 8.773 1.7471 -1.7957 0.0444 +65801TIP3 OH2 7465 8.308 0.662 10.422 -0.4997 0.4910 -0.0478 +65801TIP3 H1 7466 8.327 0.569 10.408 -2.7969 -0.3768 1.9541 +65801TIP3 H2 7467 8.325 0.676 10.515 0.5495 2.3144 -0.4689 +65802TIP3 OH2 7468 5.061 9.033 11.519 -0.2365 -0.6089 -0.1998 +65802TIP3 H1 7469 5.101 8.981 11.449 0.0597 0.5015 -0.8722 +65802TIP3 H2 7470 4.972 9.050 11.489 0.4609 1.4665 -1.2232 +65803TIP3 OH2 7471 6.642 0.534 11.976 0.6968 0.2470 0.3042 +65803TIP3 H1 7472 6.695 0.613 11.984 2.8295 -1.0239 -0.5506 +65803TIP3 H2 7473 6.692 0.476 11.919 -2.4972 -0.3515 -2.1959 +65804TIP3 OH2 7474 6.763 7.942 15.541 -0.3121 0.3033 0.1054 +65804TIP3 H1 7475 6.838 7.972 15.594 1.2829 0.0299 -1.8613 +65804TIP3 H2 7476 6.758 7.848 15.558 1.7745 -0.2701 -1.9320 +65805TIP3 OH2 7477 9.618 9.694 11.194 -0.0216 -0.5259 -0.1150 +65805TIP3 H1 7478 9.674 9.643 11.135 -0.9545 -0.5155 -1.0475 +65805TIP3 H2 7479 9.640 9.663 11.281 1.6115 -0.3265 -0.4336 +65806TIP3 OH2 7480 8.700 1.710 11.180 0.4984 0.2641 -0.0253 +65806TIP3 H1 7481 8.748 1.724 11.098 0.3517 -2.5254 -0.6896 +65806TIP3 H2 7482 8.608 1.720 11.156 0.4145 -1.1987 -0.4134 +65807TIP3 OH2 7483 10.394 5.001 10.378 0.0779 0.1214 0.1790 +65807TIP3 H1 7484 10.398 4.906 10.364 -2.8692 -0.0729 -0.1098 +65807TIP3 H2 7485 10.414 5.013 10.471 1.4832 -0.6408 -0.0051 +65808TIP3 OH2 7486 1.157 6.241 8.660 -0.3129 0.4038 -0.1055 +65808TIP3 H1 7487 1.226 6.175 8.651 -0.5580 0.1560 -0.1715 +65808TIP3 H2 7488 1.075 6.192 8.647 -0.4316 1.1108 -2.4782 +65809TIP3 OH2 7489 4.480 1.400 8.849 0.7129 0.1086 -0.4251 +65809TIP3 H1 7490 4.558 1.453 8.832 -0.0403 1.5618 0.4514 +65809TIP3 H2 7491 4.488 1.374 8.941 -0.8150 2.0448 0.3088 +65810TIP3 OH2 7492 4.223 7.718 15.096 0.7584 0.3521 0.0697 +65810TIP3 H1 7493 4.165 7.775 15.047 0.1562 1.5223 2.0238 +65810TIP3 H2 7494 4.237 7.643 15.038 -1.1246 0.9294 -1.2496 +65811TIP3 OH2 7495 6.048 9.169 9.446 -0.0058 0.2403 0.1389 +65811TIP3 H1 7496 6.070 9.117 9.523 -1.4866 -1.8285 -0.7101 +65811TIP3 H2 7497 5.952 9.169 9.444 -0.0017 0.9400 -1.2515 +65812TIP3 OH2 7498 8.813 10.572 10.508 0.1131 -0.3161 0.2819 +65812TIP3 H1 7499 8.764 10.629 10.448 0.1203 -0.4194 0.1774 +65812TIP3 H2 7500 8.904 10.594 10.492 0.0919 0.0480 0.6474 +65813TIP3 OH2 7501 3.220 5.310 11.259 -0.2886 -0.1945 0.4712 +65813TIP3 H1 7502 3.236 5.217 11.240 -0.4376 -0.2619 0.6768 +65813TIP3 H2 7503 3.302 5.354 11.234 -0.8896 -0.1099 -1.4942 +65814TIP3 OH2 7504 2.310 7.257 13.507 -0.1911 0.0391 -0.0195 +65814TIP3 H1 7505 2.321 7.231 13.416 1.5555 0.6404 -0.0351 +65814TIP3 H2 7506 2.330 7.179 13.557 2.8520 0.6372 -0.1150 +65815TIP3 OH2 7507 10.155 7.689 12.874 -0.3668 0.0375 0.3824 +65815TIP3 H1 7508 10.171 7.595 12.872 1.3334 0.3055 -2.0062 +65815TIP3 H2 7509 10.209 7.725 12.804 -0.8306 2.8390 1.3178 +65816TIP3 OH2 7510 1.871 9.875 8.092 -0.0347 -0.3317 -0.1726 +65816TIP3 H1 7511 1.902 9.785 8.100 1.3544 0.2728 2.1021 +65816TIP3 H2 7512 1.822 9.891 8.172 -0.5760 0.8366 -0.7183 +65817TIP3 OH2 7513 2.066 8.499 12.091 -0.1332 -0.4655 -0.5958 +65817TIP3 H1 7514 2.133 8.561 12.061 2.1013 -1.3017 2.1994 +65817TIP3 H2 7515 2.084 8.419 12.042 -1.8293 0.4079 -2.8294 +65818TIP3 OH2 7516 6.484 1.502 14.672 1.1203 -0.0228 -0.0473 +65818TIP3 H1 7517 6.393 1.494 14.701 0.4399 -0.2099 -2.0447 +65818TIP3 H2 7518 6.481 1.479 14.579 3.2006 0.1046 -0.1881 +65819TIP3 OH2 7519 9.666 0.198 13.189 0.4686 0.7694 0.3382 +65819TIP3 H1 7520 9.627 0.190 13.102 0.5686 0.5420 0.3126 +65819TIP3 H2 7521 9.700 0.110 13.208 -0.6065 0.4993 1.0957 +65820TIP3 OH2 7522 0.995 10.000 6.621 -0.1084 0.0903 0.1868 +65820TIP3 H1 7523 1.007 9.954 6.537 -0.1561 0.9922 -0.3223 +65820TIP3 H2 7524 0.947 9.937 6.675 0.8298 -0.9027 -0.0997 +65821TIP3 OH2 7525 9.304 2.583 13.520 0.0217 0.4635 -0.9537 +65821TIP3 H1 7526 9.211 2.602 13.530 0.1836 0.8153 0.0192 +65821TIP3 H2 7527 9.333 2.561 13.608 0.6171 -0.8037 -1.4454 +65822TIP3 OH2 7528 6.789 10.866 12.957 0.6075 0.4427 0.0840 +65822TIP3 H1 7529 6.781 10.879 12.862 -1.0579 -0.4889 0.0722 +65822TIP3 H2 7530 6.710 10.905 12.993 0.4521 -0.6518 0.9506 +65823TIP3 OH2 7531 7.053 8.530 10.720 -0.3028 0.0774 0.3719 +65823TIP3 H1 7532 7.050 8.437 10.739 -0.4062 -0.2367 -1.0411 +65823TIP3 H2 7533 7.048 8.535 10.624 -2.6851 1.6194 0.4896 +65824TIP3 OH2 7534 7.943 4.538 9.586 -0.0638 0.1718 -0.0164 +65824TIP3 H1 7535 7.853 4.540 9.618 -0.0862 1.3411 -0.1180 +65824TIP3 H2 7536 7.992 4.497 9.657 -0.5680 0.1588 0.3347 +65825TIP3 OH2 7537 11.247 6.340 9.705 0.4810 0.8247 -0.0410 +65825TIP3 H1 7538 11.165 6.376 9.739 0.2234 -0.1146 0.3508 +65825TIP3 H2 7539 11.223 6.304 9.619 0.2037 -0.5423 0.5983 +65826TIP3 OH2 7540 11.459 10.144 13.440 -0.1892 -0.0920 -0.3642 +65826TIP3 H1 7541 11.399 10.070 13.449 -2.0057 1.2835 -0.5403 +65826TIP3 H2 7542 11.411 10.218 13.477 1.6628 0.9827 0.0370 +65827TIP3 OH2 7543 1.746 6.046 10.741 -0.1194 -0.0397 0.5145 +65827TIP3 H1 7544 1.788 6.007 10.665 0.7026 0.3392 0.7543 +65827TIP3 H2 7545 1.814 6.102 10.779 -0.6134 0.0135 1.3463 +65828TIP3 OH2 7546 8.091 0.427 13.380 0.2697 0.0658 -0.7334 +65828TIP3 H1 7547 8.118 0.468 13.462 0.9154 -2.2665 0.3063 +65828TIP3 H2 7548 8.173 0.398 13.340 -0.1116 0.3956 -1.7864 +65829TIP3 OH2 7549 2.288 6.506 14.529 -0.2652 -0.1537 0.6324 +65829TIP3 H1 7550 2.381 6.484 14.523 -0.3430 -0.2053 -0.6664 +65829TIP3 H2 7551 2.285 6.602 14.522 -0.3278 -0.1680 0.4665 +65830TIP3 OH2 7552 7.662 7.877 11.830 -0.0864 -0.7879 0.2911 +65830TIP3 H1 7553 7.753 7.880 11.803 0.3662 -1.2699 1.6638 +65830TIP3 H2 7554 7.663 7.832 11.915 -1.5109 -0.1786 0.6761 +65831TIP3 OH2 7555 2.742 7.104 12.959 -0.1990 -0.0009 -0.4168 +65831TIP3 H1 7556 2.803 7.159 12.910 -0.3237 -0.1534 -0.7527 +65831TIP3 H2 7557 2.656 7.125 12.922 -0.2500 -0.3923 -0.5245 +65832TIP3 OH2 7558 7.071 6.479 14.436 -0.0488 -0.3489 -0.1869 +65832TIP3 H1 7559 7.084 6.571 14.416 0.9845 -0.4615 -0.1025 +65832TIP3 H2 7560 7.148 6.435 14.398 -1.5265 -1.4489 -2.0745 +65833TIP3 OH2 7561 2.799 8.110 10.063 0.0078 -0.0120 0.8752 +65833TIP3 H1 7562 2.759 8.023 10.065 -0.4070 0.1332 -0.1630 +65833TIP3 H2 7563 2.835 8.122 10.151 -1.8188 -0.3408 1.7154 +65834TIP3 OH2 7564 8.609 5.749 11.942 0.3015 0.0752 -0.0400 +65834TIP3 H1 7565 8.696 5.722 11.914 -0.0955 -0.9036 -0.3687 +65834TIP3 H2 7566 8.600 5.713 12.031 -0.2789 -1.0549 -0.5302 +65835TIP3 OH2 7567 5.361 11.400 9.628 -0.0815 -0.1419 0.5294 +65835TIP3 H1 7568 5.447 11.397 9.670 -0.0574 2.3388 0.7713 +65835TIP3 H2 7569 5.357 11.487 9.588 -2.0733 -0.6067 -0.3924 +65836TIP3 OH2 7570 3.485 8.960 12.617 0.0705 0.0264 0.1693 +65836TIP3 H1 7571 3.423 9.031 12.600 0.0376 -0.1631 -0.5370 +65836TIP3 H2 7572 3.441 8.903 12.680 -0.5545 -0.2127 -0.4755 +65837TIP3 OH2 7573 7.909 2.729 10.733 -0.1681 0.1474 -0.4340 +65837TIP3 H1 7574 7.987 2.682 10.760 -0.4223 1.0935 2.1917 +65837TIP3 H2 7575 7.842 2.661 10.722 1.1603 -0.8179 -3.8401 +65838TIP3 OH2 7576 0.789 8.116 13.194 -0.1241 -0.3829 0.0860 +65838TIP3 H1 7577 0.769 8.090 13.104 -0.7384 0.1029 0.0739 +65838TIP3 H2 7578 0.862 8.060 13.220 -0.3123 -0.9148 -0.5206 +65839TIP3 OH2 7579 5.971 7.616 8.753 0.3954 -0.2503 0.0538 +65839TIP3 H1 7580 5.937 7.614 8.663 -1.6032 0.3740 0.7418 +65839TIP3 H2 7581 6.019 7.698 8.758 -0.1125 0.0772 -0.2560 +65840TIP3 OH2 7582 11.459 7.102 14.149 -0.5132 0.0119 -0.0011 +65840TIP3 H1 7583 11.526 7.157 14.106 0.1511 0.3077 1.3448 +65840TIP3 H2 7584 11.387 7.162 14.167 -0.1246 0.2684 0.7321 +65841TIP3 OH2 7585 11.166 9.659 11.562 0.9184 0.3951 -0.4636 +65841TIP3 H1 7586 11.254 9.667 11.598 0.7932 1.8144 -0.4159 +65841TIP3 H2 7587 11.147 9.745 11.524 -0.5896 0.2462 -0.1361 +65842TIP3 OH2 7588 6.431 5.404 11.458 -0.2316 0.0972 -0.1622 +65842TIP3 H1 7589 6.388 5.349 11.394 -0.7630 -0.4468 0.6395 +65842TIP3 H2 7590 6.518 5.420 11.422 -0.4973 -0.2630 -0.9684 +65843TIP3 OH2 7591 1.636 4.586 10.148 -0.0621 0.0718 0.8184 +65843TIP3 H1 7592 1.658 4.516 10.209 1.6437 -0.2117 -0.0772 +65843TIP3 H2 7593 1.720 4.628 10.128 -0.5516 0.1649 -1.2999 +65844TIP3 OH2 7594 3.211 3.158 14.307 -0.3922 0.3955 0.9894 +65844TIP3 H1 7595 3.288 3.144 14.362 -0.2461 1.3453 1.0412 +65844TIP3 H2 7596 3.225 3.101 14.231 0.7680 1.1629 0.6101 +65845TIP3 OH2 7597 3.999 6.281 14.823 0.2502 0.6114 0.2282 +65845TIP3 H1 7598 4.065 6.219 14.854 0.1749 0.2635 -0.2904 +65845TIP3 H2 7599 3.919 6.229 14.814 0.6112 0.3238 -1.9455 +65846TIP3 OH2 7600 3.974 6.905 9.179 0.7204 -0.2993 -0.9629 +65846TIP3 H1 7601 3.899 6.959 9.157 1.2793 0.0261 -2.1001 +65846TIP3 H2 7602 3.938 6.835 9.233 -0.0793 0.9374 0.1659 +65847TIP3 OH2 7603 7.222 8.448 8.508 0.8393 0.1720 0.3299 +65847TIP3 H1 7604 7.200 8.502 8.431 0.3395 -0.1383 0.2493 +65847TIP3 H2 7605 7.138 8.436 8.553 0.9356 -0.5946 0.3140 +65848TIP3 OH2 7606 7.985 0.759 11.772 0.7575 0.0783 0.5588 +65848TIP3 H1 7607 7.997 0.685 11.832 0.4661 -0.2910 0.1693 +65848TIP3 H2 7608 7.967 0.718 11.687 2.6559 0.5656 -0.1357 +65849TIP3 OH2 7609 6.572 1.450 11.871 -0.4743 0.3001 -0.1580 +65849TIP3 H1 7610 6.482 1.455 11.839 0.0960 2.9360 -1.6282 +65849TIP3 H2 7611 6.623 1.417 11.797 -0.1315 -0.8354 0.5537 +65850TIP3 OH2 7612 4.038 8.550 13.721 -0.1472 -0.1455 -0.1569 +65850TIP3 H1 7613 4.048 8.461 13.755 -0.8035 -1.3060 -2.7486 +65850TIP3 H2 7614 4.126 8.575 13.693 -0.2642 -0.8576 -1.2687 +65851TIP3 OH2 7615 4.263 1.149 9.436 0.2470 0.2976 0.3290 +65851TIP3 H1 7616 4.268 1.221 9.373 3.4873 -2.8550 -3.5103 +65851TIP3 H2 7617 4.348 1.149 9.480 0.6082 -1.5292 -0.2825 +65852TIP3 OH2 7618 6.834 1.733 10.449 -0.1493 0.0438 -0.9096 +65852TIP3 H1 7619 6.839 1.757 10.357 -1.4753 1.8586 -0.5456 +65852TIP3 H2 7620 6.812 1.814 10.495 1.5478 -0.5625 1.1637 +65853TIP3 OH2 7621 9.617 9.767 10.438 -0.1129 -0.3477 0.2599 +65853TIP3 H1 7622 9.577 9.691 10.396 1.3275 1.1323 -4.3856 +65853TIP3 H2 7623 9.705 9.738 10.462 -0.5330 -0.8601 1.2627 +65854TIP3 OH2 7624 1.741 0.482 10.859 1.0287 0.4439 -0.1109 +65854TIP3 H1 7625 1.677 0.423 10.818 1.6920 0.6757 -1.5735 +65854TIP3 H2 7626 1.747 0.452 10.949 -0.4609 -0.1602 -0.1699 +65855TIP3 OH2 7627 7.353 3.698 11.672 -0.0624 0.3882 0.3262 +65855TIP3 H1 7628 7.312 3.730 11.752 0.9471 0.0118 1.0089 +65855TIP3 H2 7629 7.355 3.774 11.614 0.6361 1.0931 1.2512 +65856TIP3 OH2 7630 10.516 4.669 13.672 0.1786 0.9576 -0.1789 +65856TIP3 H1 7631 10.515 4.764 13.661 0.4214 1.0938 0.8509 +65856TIP3 H2 7632 10.583 4.653 13.739 -1.1884 0.2279 1.0755 +65857TIP3 OH2 7633 9.680 6.926 8.514 0.6812 0.6488 0.0251 +65857TIP3 H1 7634 9.740 6.858 8.482 -1.0574 -0.8278 -0.2545 +65857TIP3 H2 7635 9.720 7.008 8.486 2.0126 -0.3282 -1.0983 +65858TIP3 OH2 7636 2.014 4.574 14.084 0.0313 -0.1848 -0.2842 +65858TIP3 H1 7637 2.093 4.625 14.105 -1.5998 2.1833 0.4996 +65858TIP3 H2 7638 2.047 4.499 14.034 2.8611 0.2041 0.7807 +65859TIP3 OH2 7639 8.036 1.997 13.850 -0.9875 -0.3830 -0.3139 +65859TIP3 H1 7640 8.104 2.005 13.917 -0.3106 -1.1888 -0.8877 +65859TIP3 H2 7641 7.965 1.950 13.894 -1.1631 0.3918 0.2641 +65860TIP3 OH2 7642 6.878 3.087 10.901 -0.4943 0.0242 0.2094 +65860TIP3 H1 7643 6.890 2.997 10.868 -2.7206 -0.3176 0.2135 +65860TIP3 H2 7644 6.913 3.142 10.832 -0.2900 -0.8067 -0.3725 +65861TIP3 OH2 7645 9.215 8.666 13.483 -0.2357 0.1189 0.4182 +65861TIP3 H1 7646 9.157 8.612 13.536 -0.7729 0.0232 -0.2687 +65861TIP3 H2 7647 9.236 8.740 13.540 -0.4168 -0.2213 0.9410 +65862TIP3 OH2 7648 8.783 5.089 12.544 -0.4737 0.1603 0.4115 +65862TIP3 H1 7649 8.816 5.175 12.519 -2.8955 1.2210 0.5475 +65862TIP3 H2 7650 8.745 5.054 12.463 -1.5490 0.2590 0.8584 +65863TIP3 OH2 7651 7.845 4.670 12.400 -0.0392 -0.0572 -0.4139 +65863TIP3 H1 7652 7.876 4.707 12.483 -1.4353 -1.5443 0.8445 +65863TIP3 H2 7653 7.890 4.585 12.394 1.5652 0.8312 -2.2378 +65864TIP3 OH2 7654 7.763 0.411 11.016 -0.5332 0.3058 -0.1303 +65864TIP3 H1 7655 7.670 0.425 11.037 -0.4114 -0.5604 1.0837 +65864TIP3 H2 7656 7.809 0.476 11.069 -0.3902 -0.0464 0.1862 +65865TIP3 OH2 7657 2.921 2.493 10.802 0.0159 -0.1106 0.1660 +65865TIP3 H1 7658 2.909 2.565 10.864 0.1468 0.5544 -0.5651 +65865TIP3 H2 7659 2.876 2.523 10.722 -1.7784 -1.7223 0.4941 +65866TIP3 OH2 7660 0.883 10.430 9.556 -0.3658 -0.3099 -0.6671 +65866TIP3 H1 7661 0.913 10.485 9.484 -0.7796 -0.3072 -0.8410 +65866TIP3 H2 7662 0.858 10.491 9.625 2.4282 -0.3344 0.4993 +65867TIP3 OH2 7663 10.422 7.767 13.422 -0.6888 0.1714 0.4278 +65867TIP3 H1 7664 10.465 7.836 13.370 1.9230 -1.2871 0.4391 +65867TIP3 H2 7665 10.335 7.759 13.384 -0.5553 2.4337 -0.5372 +65868TIP3 OH2 7666 0.166 2.060 9.407 0.7185 -0.2341 0.7139 +65868TIP3 H1 7667 0.194 2.039 9.318 2.7500 1.6271 0.8366 +65868TIP3 H2 7668 0.149 2.154 9.406 1.6143 0.0025 2.4572 +65869TIP3 OH2 7669 9.408 11.002 9.560 -0.1829 0.2849 -0.0292 +65869TIP3 H1 7670 9.331 10.946 9.563 0.2413 -0.2993 -0.0200 +65869TIP3 H2 7671 9.460 10.968 9.488 -0.9475 2.0198 -1.4885 +65870TIP3 OH2 7672 0.737 10.036 11.512 0.0224 -0.1185 -0.6151 +65870TIP3 H1 7673 0.781 9.970 11.458 -1.0928 -0.5521 -1.0250 +65870TIP3 H2 7674 0.657 10.056 11.465 -0.4866 0.2518 0.3734 +65871TIP3 OH2 7675 11.530 5.211 13.967 0.3787 0.3152 0.5680 +65871TIP3 H1 7676 11.486 5.280 13.918 -0.1879 0.1637 0.8667 +65871TIP3 H2 7677 11.589 5.257 14.026 0.5002 0.5206 0.2886 +65872TIP3 OH2 7678 7.571 5.910 10.281 0.0352 0.0923 -0.0512 +65872TIP3 H1 7679 7.628 5.927 10.206 -0.3407 1.1231 -0.1120 +65872TIP3 H2 7680 7.614 5.953 10.355 -0.1608 0.0281 0.1006 +65873TIP3 OH2 7681 4.933 0.951 8.435 -0.5458 -0.0498 -0.2398 +65873TIP3 H1 7682 4.947 0.994 8.520 1.4406 1.4610 -1.2489 +65873TIP3 H2 7683 4.850 0.988 8.404 -0.2767 0.9443 0.1616 +65874TIP3 OH2 7684 1.423 3.749 10.689 0.7310 -0.0907 0.8297 +65874TIP3 H1 7685 1.380 3.740 10.775 0.7292 -4.9728 0.6203 +65874TIP3 H2 7686 1.351 3.760 10.627 0.5059 0.5326 1.1942 +65875TIP3 OH2 7687 10.842 5.287 15.097 0.1243 -0.0069 -0.1205 +65875TIP3 H1 7688 10.828 5.193 15.106 -0.3007 0.0221 -0.4448 +65875TIP3 H2 7689 10.810 5.325 15.179 1.4506 -0.2556 0.5289 +65876TIP3 OH2 7690 10.626 4.774 10.572 -0.4770 -0.4371 0.0942 +65876TIP3 H1 7691 10.665 4.736 10.650 -0.6584 0.0483 0.4248 +65876TIP3 H2 7692 10.628 4.703 10.507 -0.1533 -0.7807 0.4769 +65877TIP3 OH2 7693 0.724 1.725 13.326 0.0528 0.7295 0.2977 +65877TIP3 H1 7694 0.745 1.638 13.291 -1.2004 0.4874 0.1021 +65877TIP3 H2 7695 0.778 1.732 13.405 1.8958 0.7269 -0.9016 +65878TIP3 OH2 7696 5.930 0.691 13.579 0.0601 -0.5261 -0.7156 +65878TIP3 H1 7697 5.883 0.730 13.653 0.4761 -1.8368 0.2802 +65878TIP3 H2 7698 5.932 0.760 13.513 2.7675 2.0477 1.7600 +65879TIP3 OH2 7699 10.203 1.292 15.625 0.2085 -0.3375 -0.3728 +65879TIP3 H1 7700 10.212 1.201 15.655 1.6462 0.0336 0.4434 +65879TIP3 H2 7701 10.154 1.286 15.543 -1.6134 -1.6341 0.7343 +65880TIP3 OH2 7702 2.627 5.363 9.378 0.0004 -0.4458 -0.2552 +65880TIP3 H1 7703 2.619 5.459 9.371 -1.1844 -0.5229 -0.0487 +65880TIP3 H2 7704 2.677 5.350 9.458 -2.1177 -0.0374 1.2157 +65881TIP3 OH2 7705 5.913 9.921 12.611 -0.0310 -0.5407 -0.5715 +65881TIP3 H1 7706 5.833 9.943 12.564 0.1621 1.3707 -0.0770 +65881TIP3 H2 7707 5.886 9.908 12.702 0.1744 -0.1937 -0.4594 +65882TIP3 OH2 7708 6.077 2.504 9.709 -0.1947 0.0788 -0.1763 +65882TIP3 H1 7709 6.119 2.581 9.671 -1.0392 0.6411 -0.0018 +65882TIP3 H2 7710 6.144 2.436 9.705 0.5548 0.8066 -0.3721 +65883TIP3 OH2 7711 0.913 0.838 10.154 0.8386 -0.1920 -0.2058 +65883TIP3 H1 7712 0.906 0.759 10.207 1.8590 0.6687 1.2653 +65883TIP3 H2 7713 1.003 0.868 10.167 0.4088 1.3336 -0.5596 +65884TIP3 OH2 7714 7.353 6.650 8.418 -0.0892 0.5717 -0.5736 +65884TIP3 H1 7715 7.410 6.574 8.404 -0.9851 -0.2533 0.1095 +65884TIP3 H2 7716 7.265 6.617 8.399 -0.2847 2.0459 -2.4484 +65885TIP3 OH2 7717 4.480 9.948 12.476 0.5745 -0.1738 -0.8539 +65885TIP3 H1 7718 4.465 9.922 12.567 -0.0198 0.9293 -0.6181 +65885TIP3 H2 7719 4.409 10.008 12.456 0.1860 -1.0703 -2.3512 +65886TIP3 OH2 7720 8.875 8.054 12.245 0.1876 0.0998 -0.3263 +65886TIP3 H1 7721 8.951 8.072 12.301 -1.5133 1.3029 1.7100 +65886TIP3 H2 7722 8.856 7.961 12.261 0.3941 0.1515 0.2610 +65887TIP3 OH2 7723 11.359 10.394 13.511 -0.5650 -0.0215 0.3286 +65887TIP3 H1 7724 11.398 10.472 13.550 -0.6791 1.4821 -2.2703 +65887TIP3 H2 7725 11.298 10.429 13.445 -1.4586 -2.3347 -0.1626 +65888TIP3 OH2 7726 0.627 0.954 10.200 0.1287 0.2848 0.2304 +65888TIP3 H1 7727 0.689 0.884 10.182 0.8737 1.0440 -0.2667 +65888TIP3 H2 7728 0.660 1.028 10.149 -0.7619 0.9282 0.5654 +65889TIP3 OH2 7729 3.123 7.441 10.446 0.1981 -0.4371 -0.8040 +65889TIP3 H1 7730 3.064 7.399 10.508 0.5963 0.5582 0.2989 +65889TIP3 H2 7731 3.066 7.486 10.384 -0.2019 -0.9934 -0.8439 +65890TIP3 OH2 7732 10.410 10.260 10.947 -0.3074 -0.4021 0.0328 +65890TIP3 H1 7733 10.345 10.200 10.983 -0.0702 -1.2708 -0.9502 +65890TIP3 H2 7734 10.426 10.323 11.017 -1.1513 -1.0163 0.7958 +65891TIP3 OH2 7735 7.372 11.362 13.286 0.4691 0.1113 0.3002 +65891TIP3 H1 7736 7.360 11.381 13.379 -1.7571 1.9170 -0.2701 +65891TIP3 H2 7737 7.452 11.409 13.262 0.7574 0.0750 1.1760 +65892TIP3 OH2 7738 10.515 10.292 10.213 0.5336 -0.1847 -0.2477 +65892TIP3 H1 7739 10.554 10.215 10.256 1.3078 -0.0608 -0.7134 +65892TIP3 H2 7740 10.443 10.256 10.161 -0.8358 -0.2719 1.6024 +65893TIP3 OH2 7741 7.750 2.944 11.827 0.5261 -0.7075 -0.5775 +65893TIP3 H1 7742 7.702 3.019 11.864 -0.3726 -1.0372 -1.0458 +65893TIP3 H2 7743 7.841 2.974 11.822 0.1393 0.4608 -1.0341 +65894TIP3 OH2 7744 7.297 7.793 9.979 0.2900 -0.3008 -0.1372 +65894TIP3 H1 7745 7.248 7.875 9.985 -1.5728 -1.2556 -1.3815 +65894TIP3 H2 7746 7.382 7.818 9.943 0.0664 1.1768 0.3032 +65895TIP3 OH2 7747 11.161 10.398 13.955 0.5831 -0.0822 -0.0828 +65895TIP3 H1 7748 11.127 10.310 13.938 -0.4634 0.3280 -0.1725 +65895TIP3 H2 7749 11.242 10.402 13.905 -0.8803 0.0292 -2.6050 +65896TIP3 OH2 7750 8.066 1.258 12.586 -0.3297 -0.4185 0.2350 +65896TIP3 H1 7751 8.064 1.294 12.675 -1.7407 0.3660 -0.0803 +65896TIP3 H2 7752 8.048 1.333 12.529 1.0621 -0.8088 -0.7753 +65897TIP3 OH2 7753 8.085 7.835 12.919 0.3685 -0.0569 -0.0232 +65897TIP3 H1 7754 8.165 7.887 12.909 0.1156 0.2942 -0.2366 +65897TIP3 H2 7755 8.017 7.888 12.878 -0.1695 0.1105 1.0736 +65898TIP3 OH2 7756 8.447 2.726 11.087 -0.5747 0.2546 -0.2481 +65898TIP3 H1 7757 8.499 2.806 11.077 1.9734 -1.2195 0.3797 +65898TIP3 H2 7758 8.420 2.704 10.997 2.0423 -0.2148 -1.0098 +65899TIP3 OH2 7759 9.831 10.008 13.793 0.6333 0.0964 -0.2249 +65899TIP3 H1 7760 9.923 9.993 13.772 0.9165 0.4189 0.7660 +65899TIP3 H2 7761 9.832 10.059 13.874 -0.4160 0.1838 -0.2505 +65900TIP3 OH2 7762 4.924 10.853 8.365 -0.8285 0.5535 0.0356 +65900TIP3 H1 7763 4.932 10.874 8.272 -2.9883 0.8614 -0.1334 +65900TIP3 H2 7764 4.985 10.780 8.379 1.2566 2.0156 -1.0538 +65901TIP3 OH2 7765 4.994 6.680 10.301 0.0643 0.2621 -0.3811 +65901TIP3 H1 7766 4.934 6.718 10.364 0.2557 1.8867 -1.1148 +65901TIP3 H2 7767 4.963 6.591 10.288 -0.7825 0.3354 0.9642 +65902TIP3 OH2 7768 2.096 5.510 12.772 -0.1868 -0.1515 0.3441 +65902TIP3 H1 7769 2.084 5.509 12.867 -2.9952 -1.1539 0.0633 +65902TIP3 H2 7770 2.074 5.421 12.744 -0.5537 0.4452 -1.3523 +65903TIP3 OH2 7771 3.154 7.138 15.919 0.4452 -0.0341 0.1373 +65903TIP3 H1 7772 3.205 7.215 15.946 0.6173 0.4130 -1.4015 +65903TIP3 H2 7773 3.145 7.147 15.824 -1.5189 -0.7091 0.2165 +65904TIP3 OH2 7774 0.152 1.837 9.825 0.0962 0.8710 0.8591 +65904TIP3 H1 7775 0.166 1.872 9.913 -0.2731 -0.3927 1.4481 +65904TIP3 H2 7776 0.078 1.777 9.834 0.4456 0.2449 -0.1811 +65905TIP3 OH2 7777 7.933 3.749 14.366 -0.1572 -0.6201 0.3126 +65905TIP3 H1 7778 7.956 3.667 14.323 -0.4009 -1.0567 0.9976 +65905TIP3 H2 7779 7.904 3.806 14.295 3.2240 0.0681 -0.6741 +65906TIP3 OH2 7780 7.789 11.254 12.794 0.0214 -0.2561 0.4974 +65906TIP3 H1 7781 7.737 11.263 12.874 -1.7525 -0.1692 -0.6071 +65906TIP3 H2 7782 7.831 11.339 12.782 -2.1830 0.8048 -0.2498 +65907TIP3 OH2 7783 8.504 9.250 10.793 -0.3105 -0.4300 -0.3020 +65907TIP3 H1 7784 8.424 9.253 10.740 -0.5552 -1.3519 -0.0120 +65907TIP3 H2 7785 8.476 9.215 10.878 0.5530 -1.8699 -0.5579 +65908TIP3 OH2 7786 4.663 6.152 11.842 0.6572 -0.3677 -0.2151 +65908TIP3 H1 7787 4.699 6.082 11.897 -0.8854 -2.1903 -1.3951 +65908TIP3 H2 7788 4.589 6.187 11.892 1.5633 0.6242 0.4716 +65909TIP3 OH2 7789 1.136 11.304 13.112 -0.0916 -0.3472 0.4187 +65909TIP3 H1 7790 1.143 11.394 13.144 -1.2310 -0.5679 1.3610 +65909TIP3 H2 7791 1.044 11.281 13.126 0.0466 -1.4510 -0.3820 +65910TIP3 OH2 7792 7.332 8.730 15.337 0.1652 -0.3810 0.0146 +65910TIP3 H1 7793 7.406 8.671 15.323 -1.6664 -3.5063 2.2208 +65910TIP3 H2 7794 7.260 8.691 15.287 -0.3989 1.9348 -1.1481 +65911TIP3 OH2 7795 5.149 6.439 14.549 0.4028 -0.0764 0.1068 +65911TIP3 H1 7796 5.216 6.417 14.484 0.9253 -0.6409 0.8246 +65911TIP3 H2 7797 5.144 6.535 14.546 1.0217 -0.0480 -0.1674 +65912TIP3 OH2 7798 5.134 5.600 12.117 -0.4897 0.1800 0.0652 +65912TIP3 H1 7799 5.173 5.517 12.145 -0.5557 -0.4022 -1.4665 +65912TIP3 H2 7800 5.145 5.658 12.192 1.7517 -0.4715 0.3065 +65913TIP3 OH2 7801 4.500 5.035 11.353 0.1922 -0.2436 -0.8904 +65913TIP3 H1 7802 4.507 5.131 11.355 -0.3767 -0.1877 -1.1626 +65913TIP3 H2 7803 4.406 5.018 11.364 0.0029 -0.6764 -2.7616 +65914TIP3 OH2 7804 11.378 5.050 11.751 0.3132 -0.2970 0.4873 +65914TIP3 H1 7805 11.378 4.981 11.684 -0.7413 0.3292 -0.1847 +65914TIP3 H2 7806 11.381 5.131 11.700 -4.0463 0.3614 0.9434 +65915TIP3 OH2 7807 9.611 0.907 14.233 -0.0028 0.0454 -0.5366 +65915TIP3 H1 7808 9.691 0.958 14.242 0.4472 -0.7542 0.1048 +65915TIP3 H2 7809 9.631 0.841 14.167 -0.0449 -0.3317 -0.1710 +65916TIP3 OH2 7810 3.865 1.272 11.783 -0.4702 -0.0776 -0.2922 +65916TIP3 H1 7811 3.886 1.319 11.864 -0.4125 -0.2483 -0.2065 +65916TIP3 H2 7812 3.782 1.310 11.754 -1.4456 -1.2315 0.8213 +65917TIP3 OH2 7813 1.853 4.075 10.160 0.4070 0.1673 0.0232 +65917TIP3 H1 7814 1.900 4.037 10.085 0.0560 0.5421 -0.3927 +65917TIP3 H2 7815 1.872 4.016 10.233 2.6821 1.0408 0.2358 +65918TIP3 OH2 7816 9.583 10.855 10.992 0.3017 -0.8183 0.6092 +65918TIP3 H1 7817 9.599 10.841 10.899 -0.4241 -0.6832 0.4616 +65918TIP3 H2 7818 9.494 10.823 11.007 0.8216 -1.8963 1.4954 +65919TIP3 OH2 7819 5.212 3.066 12.603 0.4239 0.4820 0.3952 +65919TIP3 H1 7820 5.301 3.032 12.589 0.0145 -2.3040 3.2668 +65919TIP3 H2 7821 5.224 3.141 12.662 0.9078 0.1705 0.7033 +65920TIP3 OH2 7822 1.684 11.434 8.250 -0.2953 -0.2323 -0.2886 +65920TIP3 H1 7823 1.716 11.442 8.161 0.2654 1.8750 0.0470 +65920TIP3 H2 7824 1.749 11.479 8.304 -1.6033 0.3240 0.9281 +65921TIP3 OH2 7825 8.982 7.850 10.418 0.2358 -0.1598 0.0843 +65921TIP3 H1 7826 8.965 7.774 10.363 1.2649 -0.2369 -0.1426 +65921TIP3 H2 7827 9.037 7.818 10.488 0.9454 0.4284 -0.1877 +65922TIP3 OH2 7828 10.573 8.931 10.909 -0.4273 0.0458 -0.2831 +65922TIP3 H1 7829 10.533 8.844 10.906 -1.0103 0.1725 2.0817 +65922TIP3 H2 7830 10.654 8.918 10.959 -0.4931 0.8342 0.0415 +65923TIP3 OH2 7831 0.572 9.353 13.801 -0.5307 -0.0735 0.1536 +65923TIP3 H1 7832 0.523 9.332 13.881 -0.1227 -1.1572 0.1396 +65923TIP3 H2 7833 0.662 9.366 13.830 -0.6780 1.2357 0.0841 +65924TIP3 OH2 7834 9.618 7.680 13.088 -0.0133 0.0845 0.1538 +65924TIP3 H1 7835 9.550 7.733 13.046 0.9028 0.8868 -0.3747 +65924TIP3 H2 7836 9.696 7.695 13.034 0.4988 -1.0840 0.5470 +65925TIP3 OH2 7837 7.000 1.882 11.428 0.1593 0.8490 -0.4405 +65925TIP3 H1 7838 7.039 1.915 11.509 1.5528 0.5105 -0.9292 +65925TIP3 H2 7839 7.001 1.957 11.369 1.4404 0.5031 -0.9011 +65926TIP3 OH2 7840 6.226 0.801 15.201 0.5913 0.1054 -0.1970 +65926TIP3 H1 7841 6.256 0.717 15.236 -0.1328 0.8695 2.4671 +65926TIP3 H2 7842 6.275 0.866 15.250 -2.2655 1.3033 1.2899 +65927TIP3 OH2 7843 5.908 2.946 11.827 0.1473 -0.5110 -0.0563 +65927TIP3 H1 7844 5.890 2.969 11.918 -0.2594 -0.4558 -0.1491 +65927TIP3 H2 7845 5.948 3.025 11.790 -0.8344 -0.1006 -0.2545 +65928TIP3 OH2 7846 6.219 1.415 9.144 0.3097 0.2300 0.5228 +65928TIP3 H1 7847 6.146 1.477 9.138 0.8533 0.8715 0.4639 +65928TIP3 H2 7848 6.283 1.458 9.200 0.9269 -0.0389 0.0363 +65929TIP3 OH2 7849 0.018 6.935 13.613 0.1854 -0.3501 -0.1342 +65929TIP3 H1 7850 0.028 7.028 13.593 -1.3714 -0.1447 -0.0240 +65929TIP3 H2 7851 -0.025 6.932 13.698 0.1671 -1.1666 -0.1602 +65930TIP3 OH2 7852 3.301 10.737 13.213 -0.2638 -0.0586 -0.1442 +65930TIP3 H1 7853 3.256 10.653 13.206 2.3847 -1.7181 1.3468 +65930TIP3 H2 7854 3.253 10.783 13.281 -0.4462 -1.2848 0.5878 +65931TIP3 OH2 7855 2.900 6.001 14.571 -0.1704 -0.1501 -0.0832 +65931TIP3 H1 7856 2.854 5.945 14.633 -0.9413 0.5750 0.0160 +65931TIP3 H2 7857 2.938 6.070 14.626 1.5167 -1.0111 -0.0913 +65932TIP3 OH2 7858 4.221 4.971 9.824 -0.0734 0.5516 0.2986 +65932TIP3 H1 7859 4.241 4.963 9.731 0.6565 1.2622 0.3747 +65932TIP3 H2 7860 4.305 4.953 9.868 -0.3436 0.4924 0.7975 +65933TIP3 OH2 7861 9.650 3.229 11.477 0.1230 -0.5096 -0.9439 +65933TIP3 H1 7862 9.605 3.314 11.470 1.5431 0.8481 3.2254 +65933TIP3 H2 7863 9.583 3.168 11.506 -0.1556 0.1342 -0.2157 +65934TIP3 OH2 7864 9.776 4.694 8.081 0.6462 0.3084 -0.3699 +65934TIP3 H1 7865 9.810 4.744 8.155 1.5768 -0.4366 -0.2746 +65934TIP3 H2 7866 9.743 4.760 8.020 2.1308 1.0660 -0.3966 +65935TIP3 OH2 7867 5.091 0.815 12.467 0.4811 -0.1962 0.2187 +65935TIP3 H1 7868 5.040 0.764 12.404 0.3282 1.3201 -0.9158 +65935TIP3 H2 7869 5.144 0.749 12.513 -0.2355 -1.4558 -0.6929 +65936TIP3 OH2 7870 10.168 6.552 11.616 -0.1152 0.0788 -0.1440 +65936TIP3 H1 7871 10.185 6.491 11.543 -0.3372 2.1718 -2.0482 +65936TIP3 H2 7872 10.088 6.597 11.591 -0.5141 0.4594 1.7243 +65937TIP3 OH2 7873 1.117 1.847 10.121 -0.1801 -0.4729 -0.0187 +65937TIP3 H1 7874 1.207 1.813 10.129 0.5465 1.1696 -0.7781 +65937TIP3 H2 7875 1.116 1.891 10.036 -1.2455 0.8309 0.6392 +65938TIP3 OH2 7876 1.302 2.117 7.842 0.1727 -0.3413 0.3860 +65938TIP3 H1 7877 1.288 2.124 7.747 -2.1495 0.0726 0.7019 +65938TIP3 H2 7878 1.361 2.042 7.851 -0.0112 -0.7599 -1.3549 +65939TIP3 OH2 7879 4.618 7.748 10.395 0.2592 0.6162 -0.6725 +65939TIP3 H1 7880 4.689 7.808 10.415 0.5246 0.1968 -0.3282 +65939TIP3 H2 7881 4.618 7.685 10.468 -0.7208 0.8456 -0.4558 +65940TIP3 OH2 7882 0.059 0.478 9.755 0.2633 -0.3278 -0.6418 +65940TIP3 H1 7883 0.111 0.403 9.785 -1.5865 -2.2266 -1.8282 +65940TIP3 H2 7884 0.092 0.497 9.667 1.0473 0.6189 -0.1630 +65941TIP3 OH2 7885 5.684 8.194 12.203 0.1377 -0.5057 -0.2369 +65941TIP3 H1 7886 5.637 8.176 12.284 3.0706 0.2854 1.8085 +65941TIP3 H2 7887 5.659 8.283 12.180 -0.0470 -0.4125 0.3112 +65942TIP3 OH2 7888 1.100 2.461 13.185 0.2520 0.2690 -0.1226 +65942TIP3 H1 7889 1.169 2.422 13.131 0.5064 -0.1060 0.4618 +65942TIP3 H2 7890 1.019 2.443 13.137 0.5391 0.5961 -0.7458 +65943TIP3 OH2 7891 10.064 9.036 14.222 0.1443 0.4180 0.0032 +65943TIP3 H1 7892 9.984 9.018 14.271 0.0192 -0.1043 -0.3876 +65943TIP3 H2 7893 10.048 9.121 14.181 0.0418 0.6113 0.4406 +65944TIP3 OH2 7894 9.995 1.052 14.979 0.6944 -0.1442 0.0100 +65944TIP3 H1 7895 9.947 0.986 15.029 -0.4752 -1.1630 -2.2965 +65944TIP3 H2 7896 10.085 1.018 14.974 0.4439 -0.8313 0.1087 +65945TIP3 OH2 7897 1.476 8.187 9.604 0.2238 -0.2972 0.2230 +65945TIP3 H1 7898 1.413 8.253 9.574 2.7951 1.6554 -1.2784 +65945TIP3 H2 7899 1.530 8.233 9.668 1.6160 -1.1356 -0.3088 +65946TIP3 OH2 7900 9.030 4.231 14.429 0.2263 -0.1369 0.2348 +65946TIP3 H1 7901 8.958 4.178 14.395 -0.3524 -0.0427 1.2496 +65946TIP3 H2 7902 8.999 4.259 14.516 1.3472 0.1914 0.5406 +65947TIP3 OH2 7903 4.408 1.819 8.124 0.2903 0.2252 -0.3326 +65947TIP3 H1 7904 4.349 1.853 8.191 -0.9537 1.6347 -2.0494 +65947TIP3 H2 7905 4.423 1.728 8.149 -2.5911 -0.1869 0.2227 +65948TIP3 OH2 7906 7.627 3.347 10.453 -0.4051 0.1925 0.1009 +65948TIP3 H1 7907 7.718 3.369 10.472 -0.2251 -0.6279 0.1943 +65948TIP3 H2 7908 7.622 3.347 10.357 0.0620 -1.1933 0.0550 +65949TIP3 OH2 7909 8.601 8.783 11.519 -0.5411 -0.3831 -0.6589 +65949TIP3 H1 7910 8.626 8.862 11.567 0.5953 -0.8173 -0.5020 +65949TIP3 H2 7911 8.562 8.816 11.437 -2.0980 0.3484 0.3285 +65950TIP3 OH2 7912 4.926 2.160 14.061 0.0730 -0.0829 0.4263 +65950TIP3 H1 7913 5.017 2.186 14.046 0.3113 -1.7618 -1.4157 +65950TIP3 H2 7914 4.932 2.085 14.121 0.0629 -0.9985 -0.6667 +65951TIP3 OH2 7915 5.739 0.548 14.112 0.5474 0.0755 -0.5282 +65951TIP3 H1 7916 5.808 0.525 14.174 0.8132 1.0559 -0.4436 +65951TIP3 H2 7917 5.765 0.505 14.031 1.1026 0.1766 -0.4124 +65952TIP3 OH2 7918 8.235 9.903 7.690 0.0775 0.1708 0.4945 +65952TIP3 H1 7919 8.177 9.951 7.631 1.0815 -1.3313 -1.8848 +65952TIP3 H2 7920 8.249 9.819 7.646 1.3239 -0.8409 2.6693 +65953TIP3 OH2 7921 5.261 1.705 9.970 0.0714 -0.1846 0.1527 +65953TIP3 H1 7922 5.275 1.798 9.987 2.5202 -0.7038 1.5092 +65953TIP3 H2 7923 5.167 1.698 9.950 -0.0371 2.6326 -0.7700 +65954TIP3 OH2 7924 0.790 7.272 9.747 -0.5294 0.4071 0.2094 +65954TIP3 H1 7925 0.838 7.247 9.826 -0.4947 -0.5549 -0.0930 +65954TIP3 H2 7926 0.852 7.325 9.697 0.1440 -0.5939 -0.0457 +65955TIP3 OH2 7927 5.665 7.077 8.358 0.0545 -0.3768 0.0942 +65955TIP3 H1 7928 5.708 7.143 8.412 -0.6546 0.6649 -0.5823 +65955TIP3 H2 7929 5.573 7.080 8.383 0.2945 -2.5834 1.5152 +65956TIP3 OH2 7930 6.420 2.653 13.469 -0.1679 0.2265 -0.8022 +65956TIP3 H1 7931 6.391 2.738 13.502 -0.1002 0.3828 -1.1378 +65956TIP3 H2 7932 6.347 2.622 13.416 -0.6113 -0.4040 0.1554 +65957TIP3 OH2 7933 4.535 11.582 14.811 0.5991 -0.2495 0.5520 +65957TIP3 H1 7934 4.466 11.574 14.876 1.6186 1.6338 1.9626 +65957TIP3 H2 7935 4.605 11.524 14.842 0.4812 -0.5370 0.2836 +65958TIP3 OH2 7936 9.642 2.345 10.279 0.0090 -0.1478 -0.4569 +65958TIP3 H1 7937 9.637 2.362 10.185 0.7505 -1.4875 -0.7476 +65958TIP3 H2 7938 9.732 2.368 10.303 0.2518 -1.1580 -0.3626 +65959TIP3 OH2 7939 10.882 9.281 11.252 0.1702 -0.3949 -0.3878 +65959TIP3 H1 7940 10.932 9.277 11.171 0.7317 -1.8077 -0.0017 +65959TIP3 H2 7941 10.793 9.258 11.228 0.1063 0.2316 -0.7643 +65960TIP3 OH2 7942 10.309 9.538 11.457 -0.0200 0.3188 0.6117 +65960TIP3 H1 7943 10.297 9.519 11.550 1.7802 0.7668 0.9662 +65960TIP3 H2 7944 10.334 9.630 11.455 2.7712 -0.3758 -0.0090 +65961TIP3 OH2 7945 2.399 0.759 8.404 -0.3697 0.8499 -0.1576 +65961TIP3 H1 7946 2.397 0.729 8.313 -0.3375 1.0112 -0.2121 +65961TIP3 H2 7947 2.333 0.828 8.408 -0.0868 1.1225 -0.1590 +65962TIP3 OH2 7948 10.762 8.798 14.559 0.0377 0.0171 -0.2137 +65962TIP3 H1 7949 10.854 8.779 14.576 0.2627 0.5894 -0.7422 +65962TIP3 H2 7950 10.762 8.836 14.471 -0.4310 2.0624 0.6329 +65963TIP3 OH2 7951 9.581 0.324 13.681 -0.5745 -0.0776 0.1174 +65963TIP3 H1 7952 9.581 0.334 13.586 0.2848 0.0613 0.1254 +65963TIP3 H2 7953 9.513 0.384 13.711 0.0722 0.9112 -0.3250 +65964TIP3 OH2 7954 5.828 2.546 12.174 0.1917 0.6096 0.0949 +65964TIP3 H1 7955 5.855 2.608 12.107 0.2319 0.6760 0.1719 +65964TIP3 H2 7956 5.736 2.564 12.189 0.1326 0.4616 -0.0838 +65965TIP3 OH2 7957 6.879 4.828 10.459 -0.2162 -0.0529 0.5879 +65965TIP3 H1 7958 6.830 4.858 10.382 0.2773 -0.2254 0.2047 +65965TIP3 H2 7959 6.880 4.904 10.518 1.4974 0.8923 -0.6058 +65966TIP3 OH2 7960 9.037 4.392 14.817 0.3656 -0.3952 -0.6420 +65966TIP3 H1 7961 9.057 4.470 14.868 1.3038 -0.5191 -0.7985 +65966TIP3 H2 7962 8.992 4.426 14.739 -3.6481 -0.4075 1.4360 +65967TIP3 OH2 7963 9.405 7.013 14.599 -0.5897 -0.0591 0.0625 +65967TIP3 H1 7964 9.326 7.057 14.631 0.2002 2.0955 -0.7406 +65967TIP3 H2 7965 9.467 7.084 14.583 1.0530 -1.5676 -0.6226 +65968TIP3 OH2 7966 7.660 5.667 6.312 -0.2126 0.1731 0.5901 +65968TIP3 H1 7967 7.582 5.668 6.367 0.0459 -0.4835 0.9762 +65968TIP3 H2 7968 7.715 5.599 6.350 0.3279 0.2845 0.0136 +65969TIP3 OH2 7969 2.329 2.476 9.379 -0.2702 0.0453 -0.0352 +65969TIP3 H1 7970 2.415 2.516 9.372 -0.2894 -0.2131 -2.2449 +65969TIP3 H2 7971 2.268 2.549 9.377 -0.1534 0.3599 2.9994 +65970TIP3 OH2 7972 6.556 10.267 12.401 0.4383 0.5207 -0.3214 +65970TIP3 H1 7973 6.498 10.253 12.476 -0.3317 1.1796 -0.7850 +65970TIP3 H2 7974 6.637 10.222 12.426 -0.3134 -0.5672 0.2677 +65971TIP3 OH2 7975 2.276 2.889 12.232 -0.2696 0.2128 -0.5125 +65971TIP3 H1 7976 2.231 2.973 12.224 0.0168 0.3754 -0.4119 +65971TIP3 H2 7977 2.282 2.856 12.142 2.1997 1.6422 -0.9634 +65972TIP3 OH2 7978 1.651 3.684 12.808 0.6231 0.3004 -0.0823 +65972TIP3 H1 7979 1.629 3.734 12.730 -3.8570 0.0295 0.7756 +65972TIP3 H2 7980 1.657 3.593 12.778 1.0965 0.4465 -0.4318 +65973TIP3 OH2 7981 6.300 2.204 8.055 0.0756 -0.3672 0.2047 +65973TIP3 H1 7982 6.289 2.169 7.967 0.1352 0.2256 -0.0406 +65973TIP3 H2 7983 6.259 2.139 8.112 0.1010 -0.7855 -0.2537 +65974TIP3 OH2 7984 7.889 8.897 13.725 0.1316 0.5112 0.5368 +65974TIP3 H1 7985 7.981 8.877 13.744 -0.5637 -2.6177 1.2548 +65974TIP3 H2 7986 7.853 8.925 13.809 -0.0436 -0.5471 0.8314 +65975TIP3 OH2 7987 0.096 0.297 11.994 -0.6191 -0.0752 0.5737 +65975TIP3 H1 7988 0.122 0.327 11.907 -1.8527 0.6049 0.4184 +65975TIP3 H2 7989 0.177 0.262 12.032 -0.0727 -0.4496 -0.8580 +65976TIP3 OH2 7990 8.228 4.959 9.081 -0.5361 -0.0476 -0.1890 +65976TIP3 H1 7991 8.195 5.010 9.154 -1.7637 1.2574 -1.5872 +65976TIP3 H2 7992 8.282 5.020 9.031 0.0318 -0.8349 -0.5648 +65977TIP3 OH2 7993 11.001 1.010 8.484 -0.0450 0.1931 0.1640 +65977TIP3 H1 7994 10.977 0.949 8.414 0.3771 -1.1458 1.1508 +65977TIP3 H2 7995 10.917 1.045 8.514 -0.2949 0.0987 -0.3996 +65978TIP3 OH2 7996 4.777 0.340 9.178 0.5865 0.4375 0.0717 +65978TIP3 H1 7997 4.760 0.253 9.215 1.0001 0.1562 -0.3854 +65978TIP3 H2 7998 4.872 0.351 9.188 0.5974 0.6512 -0.2766 +65979TIP3 OH2 7999 2.190 6.801 11.973 0.1856 0.0696 0.3736 +65979TIP3 H1 8000 2.243 6.850 12.036 -0.3016 -0.7212 1.4272 +65979TIP3 H2 8001 2.115 6.859 11.956 -0.8074 -0.5806 2.2408 +65980TIP3 OH2 8002 8.262 5.044 14.279 0.2758 0.6183 -0.7431 +65980TIP3 H1 8003 8.229 5.005 14.359 -1.4929 -0.9209 -2.1318 +65980TIP3 H2 8004 8.356 5.027 14.280 -0.0545 -1.3641 -0.0486 +65981TIP3 OH2 8005 9.071 10.013 12.185 0.5138 0.2712 0.1009 +65981TIP3 H1 8006 9.011 10.067 12.237 -1.5001 -0.9571 -0.8148 +65981TIP3 H2 8007 9.072 10.056 12.099 1.2501 0.4960 0.2221 +65982TIP3 OH2 8008 4.992 4.874 11.689 0.5457 -0.1168 0.0322 +65982TIP3 H1 8009 5.060 4.887 11.755 0.0520 -0.0772 0.5407 +65982TIP3 H2 8010 4.920 4.932 11.715 -0.0793 -0.8839 0.0725 +65983TIP3 OH2 8011 11.355 11.241 12.500 0.0133 0.2885 -0.1281 +65983TIP3 H1 8012 11.418 11.195 12.555 0.2477 -0.3000 -0.8742 +65983TIP3 H2 8013 11.340 11.182 12.426 1.4434 2.0086 -1.8747 +65984TIP3 OH2 8014 0.857 1.310 9.824 -0.2390 -0.0060 0.4759 +65984TIP3 H1 8015 0.835 1.365 9.900 -3.7311 0.0905 -0.4435 +65984TIP3 H2 8016 0.812 1.351 9.751 0.3553 -1.9141 -1.0383 +65985TIP3 OH2 8017 6.945 3.601 14.586 -0.0339 -0.5254 0.7954 +65985TIP3 H1 8018 6.948 3.619 14.680 1.7275 -0.1179 0.6854 +65985TIP3 H2 8019 6.972 3.683 14.545 0.3736 -1.0548 -0.0176 +65986TIP3 OH2 8020 6.406 3.501 9.408 0.1937 -0.0388 -0.7555 +65986TIP3 H1 8021 6.473 3.459 9.355 1.6142 1.6337 -0.3661 +65986TIP3 H2 8022 6.349 3.544 9.344 1.7793 1.7976 -1.0193 +65987TIP3 OH2 8023 9.379 2.913 9.226 -0.0721 -0.3664 0.6107 +65987TIP3 H1 8024 9.325 2.985 9.192 1.3421 -0.5910 -2.4368 +65987TIP3 H2 8025 9.334 2.834 9.198 1.7350 -0.5586 -2.1041 +65988TIP3 OH2 8026 6.178 5.232 10.321 0.5758 -0.4716 -0.0807 +65988TIP3 H1 8027 6.214 5.149 10.292 -0.4565 -0.4141 -1.6830 +65988TIP3 H2 8028 6.241 5.298 10.293 0.5624 -0.5809 -0.3643 +65989TIP3 OH2 8029 7.628 10.187 13.255 0.1801 0.2081 0.4753 +65989TIP3 H1 8030 7.689 10.127 13.299 1.9621 0.6516 -1.2694 +65989TIP3 H2 8031 7.677 10.268 13.245 -0.0565 0.0763 -2.4514 +65990TIP3 OH2 8032 0.019 6.473 13.651 0.0477 0.5399 0.2219 +65990TIP3 H1 8033 0.061 6.538 13.595 -1.1124 1.9746 0.9667 +65990TIP3 H2 8034 0.076 6.468 13.728 0.6096 -0.0298 -0.2076 +65991TIP3 OH2 8035 8.424 6.660 13.947 -0.5027 0.0194 -0.0863 +65991TIP3 H1 8036 8.457 6.643 13.858 1.4313 -1.5591 0.8664 +65991TIP3 H2 8037 8.355 6.595 13.959 0.2645 -0.7918 0.0684 +65992TIP3 OH2 8038 9.002 0.580 8.324 -0.2596 -0.5251 -0.2302 +65992TIP3 H1 8039 8.930 0.554 8.381 -1.3010 1.4247 -0.5673 +65992TIP3 H2 8040 9.017 0.673 8.344 0.0596 -0.0660 -2.3298 +65993TIP3 OH2 8041 8.293 8.702 8.121 -0.1298 -0.3816 -0.1481 +65993TIP3 H1 8042 8.324 8.790 8.098 1.8211 -1.2475 -1.1007 +65993TIP3 H2 8043 8.258 8.711 8.209 2.4771 0.8683 0.8892 +65994TIP3 OH2 8044 7.792 5.325 8.047 -0.0465 0.2734 0.3772 +65994TIP3 H1 8045 7.702 5.293 8.046 0.2333 -0.6135 1.2962 +65994TIP3 H2 8046 7.816 5.323 8.140 0.9857 0.2895 0.1180 +65995TIP3 OH2 8047 9.234 0.169 13.697 0.2513 -0.4392 0.3744 +65995TIP3 H1 8048 9.149 0.160 13.739 -0.6224 1.0264 -0.9756 +65995TIP3 H2 8049 9.297 0.153 13.768 -1.0924 -2.1349 1.2604 +65996TIP3 OH2 8050 2.772 8.393 11.854 0.2348 -0.3668 -0.1706 +65996TIP3 H1 8051 2.847 8.377 11.796 0.6015 1.1123 -0.1377 +65996TIP3 H2 8052 2.764 8.488 11.857 -2.3394 -0.4749 -1.0410 +65997TIP3 OH2 8053 7.670 0.261 11.421 -0.2740 -0.0169 0.1950 +65997TIP3 H1 8054 7.728 0.246 11.346 -1.9679 1.0803 -1.4148 +65997TIP3 H2 8055 7.584 0.230 11.392 -0.8501 -0.1563 1.9351 +65998TIP3 OH2 8056 2.474 6.776 11.878 -0.4335 -0.3590 0.4012 +65998TIP3 H1 8057 2.480 6.685 11.851 -0.2757 -0.6396 1.3498 +65998TIP3 H2 8058 2.380 6.793 11.887 -0.4184 -0.8270 1.5190 +65999TIP3 OH2 8059 11.203 2.681 7.478 0.4267 -0.1114 0.2704 +65999TIP3 H1 8060 11.206 2.763 7.429 -0.5800 0.5826 1.2836 +65999TIP3 H2 8061 11.248 2.617 7.423 3.3648 1.6161 0.4497 +66000TIP3 OH2 8062 0.186 6.435 12.714 0.1344 0.3604 0.3372 +66000TIP3 H1 8063 0.282 6.437 12.712 0.1236 0.8549 0.2154 +66000TIP3 H2 8064 0.164 6.425 12.807 0.2945 1.0492 0.4529 +66001TIP3 OH2 8065 10.474 7.704 12.626 -0.2168 -0.3098 -0.1559 +66001TIP3 H1 8066 10.394 7.735 12.584 -0.5096 -0.7611 0.0563 +66001TIP3 H2 8067 10.470 7.741 12.715 -0.8722 -1.4299 0.2983 +66002TIP3 OH2 8068 0.570 7.235 8.258 0.2869 -0.3090 0.4430 +66002TIP3 H1 8069 0.606 7.147 8.253 -3.6178 -2.0159 -2.6571 +66002TIP3 H2 8070 0.478 7.222 8.279 -0.7454 2.8781 -1.4193 +66003TIP3 OH2 8071 1.366 0.108 9.664 -0.2330 -0.0508 0.2831 +66003TIP3 H1 8072 1.378 0.195 9.702 -4.2291 1.9812 -2.3485 +66003TIP3 H2 8073 1.325 0.057 9.733 -0.1544 0.9448 1.0935 +66004TIP3 OH2 8074 6.355 7.583 12.256 0.9091 -0.3229 -0.1400 +66004TIP3 H1 8075 6.315 7.500 12.232 0.7504 0.2888 -2.2675 +66004TIP3 H2 8076 6.435 7.587 12.202 1.1884 0.6577 0.3179 +66005TIP3 OH2 8077 0.519 2.684 10.582 -0.0829 -0.7613 -0.1969 +66005TIP3 H1 8078 0.467 2.711 10.658 1.0096 -0.8394 0.6038 +66005TIP3 H2 8079 0.593 2.636 10.619 1.6312 1.0136 -1.1303 +66006TIP3 OH2 8080 6.541 7.905 13.059 -0.4337 -0.1978 -0.4821 +66006TIP3 H1 8081 6.571 7.971 12.997 0.7153 -1.4292 -1.2924 +66006TIP3 H2 8082 6.502 7.836 13.005 0.6460 -1.3236 0.1113 +66007TIP3 OH2 8083 10.931 7.445 11.605 -0.0264 -0.1297 -0.1604 +66007TIP3 H1 8084 10.933 7.351 11.585 -0.3704 -0.4832 1.3677 +66007TIP3 H2 8085 10.981 7.453 11.686 -0.5950 0.9185 0.0920 +66008TIP3 OH2 8086 1.382 7.029 14.814 0.2236 0.2076 0.0495 +66008TIP3 H1 8087 1.383 6.933 14.813 -1.1814 0.1807 -0.0636 +66008TIP3 H2 8088 1.436 7.053 14.739 -1.2585 -0.5562 -1.3312 +66009TIP3 OH2 8089 4.966 3.314 12.602 -0.5855 0.7037 -0.2233 +66009TIP3 H1 8090 4.941 3.406 12.595 -1.5680 0.6379 1.6966 +66009TIP3 H2 8091 5.060 3.316 12.621 -0.7423 1.3495 0.5164 +66010TIP3 OH2 8092 3.196 2.887 9.447 -0.8966 -0.1227 0.3029 +66010TIP3 H1 8093 3.249 2.961 9.415 -2.2140 0.8945 0.3902 +66010TIP3 H2 8094 3.213 2.817 9.384 0.9162 -0.0089 0.5977 +66011TIP3 OH2 8095 8.970 5.073 10.369 0.0437 -0.1880 -0.3384 +66011TIP3 H1 8096 9.013 5.079 10.284 -1.7617 -1.1601 -1.3782 +66011TIP3 H2 8097 8.970 4.980 10.390 -2.5693 -0.4364 -1.0122 +66012TIP3 OH2 8098 9.646 1.300 12.882 -0.1244 0.3300 -0.0661 +66012TIP3 H1 8099 9.690 1.385 12.881 -0.0796 0.3242 0.8819 +66012TIP3 H2 8100 9.693 1.249 12.816 -0.2139 1.0600 -0.7129 +66013TIP3 OH2 8101 0.574 3.508 11.912 -0.0815 -0.3070 0.3325 +66013TIP3 H1 8102 0.548 3.460 11.991 -2.8766 1.6355 0.7668 +66013TIP3 H2 8103 0.491 3.540 11.875 1.1788 -0.5176 -3.0358 +66014TIP3 OH2 8104 9.141 2.504 14.169 0.1161 -0.1473 -0.2666 +66014TIP3 H1 8105 9.229 2.500 14.131 0.2116 2.0920 -0.4171 +66014TIP3 H2 8106 9.156 2.528 14.261 -0.3029 -0.8563 -0.0085 +66015TIP3 OH2 8107 7.824 1.449 12.701 0.2616 -0.3905 -0.4072 +66015TIP3 H1 8108 7.879 1.458 12.779 -0.4986 0.8908 0.0078 +66015TIP3 H2 8109 7.880 1.481 12.629 1.1547 -2.0763 -0.5191 +66016TIP3 OH2 8110 2.695 5.242 14.280 0.2731 -0.3683 0.5626 +66016TIP3 H1 8111 2.687 5.325 14.232 1.0025 -0.1872 0.7387 +66016TIP3 H2 8112 2.627 5.187 14.243 -0.7867 0.5840 1.0213 +66017TIP3 OH2 8113 10.176 3.878 10.868 -0.7208 -0.1115 -0.0583 +66017TIP3 H1 8114 10.266 3.912 10.860 -0.1671 -1.6908 -1.0017 +66017TIP3 H2 8115 10.124 3.939 10.816 0.1479 -0.3188 -1.2175 +66018TIP3 OH2 8116 9.839 6.933 11.519 0.4741 0.1978 0.2351 +66018TIP3 H1 8117 9.843 7.017 11.565 0.8066 0.8520 -0.9431 +66018TIP3 H2 8118 9.745 6.918 11.505 0.4631 1.1864 -0.9392 +66019TIP3 OH2 8119 10.268 8.224 13.446 0.3854 -0.1363 0.0087 +66019TIP3 H1 8120 10.340 8.266 13.493 0.0969 0.6813 -0.2578 +66019TIP3 H2 8121 10.200 8.209 13.512 0.2756 0.3254 0.0039 +66020TIP3 OH2 8122 5.121 7.872 9.693 0.1508 0.1782 -0.0161 +66020TIP3 H1 8123 5.124 7.802 9.758 -0.7721 0.8466 0.7744 +66020TIP3 H2 8124 5.208 7.910 9.694 1.1634 -1.8799 -1.5547 +66021TIP3 OH2 8125 0.250 5.841 13.376 0.5797 -0.6455 0.4616 +66021TIP3 H1 8126 0.161 5.812 13.351 0.6876 0.5615 -1.5504 +66021TIP3 H2 8127 0.307 5.772 13.343 0.4331 -1.3826 1.6846 +66022TIP3 OH2 8128 3.313 9.545 11.844 -0.1034 0.0829 0.0906 +66022TIP3 H1 8129 3.360 9.611 11.794 0.1761 0.3186 0.6536 +66022TIP3 H2 8130 3.379 9.479 11.864 -0.3737 -0.3559 -0.4399 +66023TIP3 OH2 8131 11.325 11.296 14.395 0.2621 -0.6731 -0.1051 +66023TIP3 H1 8132 11.359 11.304 14.306 0.5892 0.4922 0.1096 +66023TIP3 H2 8133 11.234 11.269 14.384 1.3482 -4.7511 -0.6892 +66024TIP3 OH2 8134 9.213 10.353 13.367 0.4765 -0.4764 0.0307 +66024TIP3 H1 8135 9.296 10.320 13.403 1.4678 0.0304 -1.6995 +66024TIP3 H2 8136 9.208 10.444 13.396 0.5077 -0.5154 0.1609 +66025TIP3 OH2 8137 8.553 2.109 8.093 0.2377 0.4888 -0.0743 +66025TIP3 H1 8138 8.534 2.197 8.125 0.6414 0.5001 0.1363 +66025TIP3 H2 8139 8.574 2.059 8.171 1.3987 0.5579 -0.3240 +66026TIP3 OH2 8140 8.772 10.740 14.946 0.3595 -0.2437 0.0728 +66026TIP3 H1 8141 8.862 10.757 14.975 -0.1196 1.4930 0.7213 +66026TIP3 H2 8142 8.718 10.773 15.018 -0.8213 -2.7218 0.4261 +66027TIP3 OH2 8143 0.158 0.415 11.760 -0.7557 0.3912 -0.5420 +66027TIP3 H1 8144 0.220 0.401 11.688 -1.0342 0.9831 -0.9077 +66027TIP3 H2 8145 0.074 0.429 11.716 -1.2781 -0.9929 -0.0282 +66028TIP3 OH2 8146 5.686 7.750 12.035 0.9051 -0.1510 -0.1661 +66028TIP3 H1 8147 5.700 7.814 11.966 -1.7823 0.5253 -0.1790 +66028TIP3 H2 8148 5.709 7.795 12.116 2.0372 -0.2630 -0.4033 +66029TIP3 OH2 8149 1.666 3.377 12.823 -0.1598 -0.2031 -0.2712 +66029TIP3 H1 8150 1.695 3.297 12.781 0.3376 0.1871 -0.6825 +66029TIP3 H2 8151 1.650 3.352 12.914 -2.3817 -1.3284 -0.8948 +66030TIP3 OH2 8152 8.579 8.870 13.230 -0.0347 -0.1341 -0.2012 +66030TIP3 H1 8153 8.603 8.835 13.144 0.4401 1.4745 -0.7644 +66030TIP3 H2 8154 8.656 8.921 13.257 -0.6253 0.3252 0.6471 +66031TIP3 OH2 8155 9.820 3.025 10.722 -0.1108 -0.9128 0.1471 +66031TIP3 H1 8156 9.792 2.987 10.805 -0.2029 -0.9750 0.0871 +66031TIP3 H2 8157 9.913 3.044 10.735 -0.1813 -0.7037 0.3442 +66032TIP3 OH2 8158 8.683 1.793 13.953 0.0616 0.5492 -0.5238 +66032TIP3 H1 8159 8.724 1.791 14.039 -3.1027 1.7332 1.1329 +66032TIP3 H2 8160 8.630 1.713 13.949 1.1184 -0.1329 -1.9576 +66033TIP3 OH2 8161 9.342 0.261 8.083 0.1618 0.7154 -0.6674 +66033TIP3 H1 8162 9.427 0.281 8.122 0.3051 0.8137 -1.0233 +66033TIP3 H2 8163 9.279 0.309 8.137 0.2875 0.2968 -0.1382 +66034TIP3 OH2 8164 7.236 10.092 12.077 -0.4360 0.0368 0.8771 +66034TIP3 H1 8165 7.173 10.021 12.090 -1.0002 0.7763 2.3699 +66034TIP3 H2 8166 7.290 10.062 12.004 1.0571 -3.1263 3.0634 +66035TIP3 OH2 8167 4.877 6.577 12.376 0.1936 0.1935 0.1985 +66035TIP3 H1 8168 4.911 6.493 12.407 0.0068 -0.4921 -1.3508 +66035TIP3 H2 8169 4.852 6.624 12.456 -1.2212 -1.8840 1.0719 +66036TIP3 OH2 8170 0.723 8.990 8.478 -0.0902 1.0414 0.5511 +66036TIP3 H1 8171 0.715 8.907 8.525 1.7116 -0.1228 -1.0612 +66036TIP3 H2 8172 0.665 9.050 8.525 -1.6813 -1.1838 1.6032 +66037TIP3 OH2 8173 -0.002 1.651 11.854 -0.3265 -0.7344 -0.0432 +66037TIP3 H1 8174 0.034 1.562 11.845 1.6352 0.1195 -1.4188 +66037TIP3 H2 8175 0.019 1.694 11.771 -4.1488 0.1125 -0.7641 +66038TIP3 OH2 8176 2.934 0.054 14.164 -0.5845 0.5846 1.0850 +66038TIP3 H1 8177 3.026 0.051 14.190 0.3866 0.5491 -1.9763 +66038TIP3 H2 8178 2.906 -0.038 14.168 -0.1734 0.4567 1.1320 +66039TIP3 OH2 8179 7.538 8.655 12.456 -0.2907 -0.7860 1.3134 +66039TIP3 H1 8180 7.459 8.601 12.450 -0.4311 -0.4771 0.2327 +66039TIP3 H2 8181 7.507 8.739 12.489 -0.2981 -0.8852 1.5664 +66040TIP3 OH2 8182 3.111 2.654 14.056 -0.0695 0.2240 -0.7665 +66040TIP3 H1 8183 3.144 2.649 14.146 -1.2280 1.4713 -0.2344 +66040TIP3 H2 8184 3.026 2.697 14.064 -0.5815 -0.4159 -2.3830 +66041TIP3 OH2 8185 11.439 3.848 7.470 -0.2856 -0.5502 -0.2724 +66041TIP3 H1 8186 11.508 3.846 7.403 -0.7345 -0.9456 -0.7342 +66041TIP3 H2 8187 11.385 3.771 7.451 -0.7762 -0.3183 0.1665 +66042TIP3 OH2 8188 8.795 0.213 15.236 0.1121 -0.2105 0.1648 +66042TIP3 H1 8189 8.747 0.243 15.158 0.5928 1.3233 0.4162 +66042TIP3 H2 8190 8.728 0.207 15.304 -0.2012 -0.9308 -0.1986 +66043TIP3 OH2 8191 2.242 1.250 8.187 0.4509 0.1158 0.4373 +66043TIP3 H1 8192 2.315 1.201 8.226 0.2766 1.4968 2.6872 +66043TIP3 H2 8193 2.174 1.184 8.172 1.0205 -0.6969 1.2964 +66044TIP3 OH2 8194 9.755 11.360 11.663 0.1047 -0.0811 0.5367 +66044TIP3 H1 8195 9.730 11.296 11.730 -1.1058 -0.8560 -0.6048 +66044TIP3 H2 8196 9.685 11.425 11.663 0.4499 0.2943 0.4935 +66045TIP3 OH2 8197 1.313 4.735 10.877 0.1445 0.2448 0.8692 +66045TIP3 H1 8198 1.397 4.777 10.859 -0.7623 1.7597 -0.0323 +66045TIP3 H2 8199 1.257 4.806 10.908 -1.3609 -0.3415 -0.3986 +66046TIP3 OH2 8200 1.602 0.801 13.666 -0.0018 -0.1717 0.3660 +66046TIP3 H1 8201 1.542 0.743 13.619 -0.5968 0.0352 0.8566 +66046TIP3 H2 8202 1.637 0.746 13.736 0.2498 -0.2414 0.1865 +66047TIP3 OH2 8203 4.635 1.622 11.760 -0.5431 -0.3165 0.1003 +66047TIP3 H1 8204 4.573 1.665 11.818 -1.0363 0.5883 -1.0383 +66047TIP3 H2 8205 4.580 1.579 11.694 0.0063 -0.6262 -0.1585 +66048TIP3 OH2 8206 4.512 5.284 14.876 0.2709 0.5071 -0.5168 +66048TIP3 H1 8207 4.498 5.331 14.958 0.1762 1.4207 -1.0441 +66048TIP3 H2 8208 4.602 5.253 14.881 -0.1826 -0.7454 0.5656 +66049TIP3 OH2 8209 6.907 8.116 14.684 -0.0481 -0.4690 0.1709 +66049TIP3 H1 8210 6.887 8.072 14.601 -0.0983 -2.5234 1.2175 +66049TIP3 H2 8211 6.832 8.097 14.740 0.7253 -0.5186 1.2157 +66050TIP3 OH2 8212 4.321 0.394 11.097 0.2534 0.2197 -0.2642 +66050TIP3 H1 8213 4.259 0.336 11.053 2.8657 0.3774 -4.7573 +66050TIP3 H2 8214 4.402 0.343 11.104 0.6959 1.0956 2.3097 +66051TIP3 OH2 8215 10.834 1.703 12.485 0.2363 0.0479 -0.0892 +66051TIP3 H1 8216 10.894 1.766 12.444 -1.2506 1.1195 -0.7017 +66051TIP3 H2 8217 10.873 1.684 12.570 -0.4742 3.7702 1.2340 +66052TIP3 OH2 8218 9.882 2.213 8.065 -0.1118 0.0249 -0.0665 +66052TIP3 H1 8219 9.961 2.178 8.106 0.3250 0.3100 -0.6567 +66052TIP3 H2 8220 9.907 2.228 7.974 -0.1491 2.2170 0.2338 +66053TIP3 OH2 8221 7.200 7.491 10.662 0.4918 0.4165 -0.4531 +66053TIP3 H1 8222 7.105 7.491 10.676 0.3050 0.7509 -1.6250 +66053TIP3 H2 8223 7.230 7.574 10.698 0.3567 0.2857 -0.0318 +66054TIP3 OH2 8224 3.079 2.542 10.438 0.1244 0.1922 0.4344 +66054TIP3 H1 8225 3.016 2.611 10.459 -0.2299 0.0040 0.0071 +66054TIP3 H2 8226 3.124 2.525 10.520 -0.1707 0.5470 0.6729 +66055TIP3 OH2 8227 6.753 10.428 13.875 0.1033 0.3466 -0.2017 +66055TIP3 H1 8228 6.670 10.441 13.830 0.8322 0.8453 -1.4471 +66055TIP3 H2 8229 6.819 10.435 13.806 1.0484 -2.6672 0.2857 +66056TIP3 OH2 8230 4.900 5.612 8.450 -0.6803 0.0445 0.1835 +66056TIP3 H1 8231 4.934 5.644 8.533 -0.9229 -0.1573 0.3615 +66056TIP3 H2 8232 4.945 5.664 8.384 1.5466 -1.6374 0.2882 +66057TIP3 OH2 8233 7.033 8.485 8.790 -0.0478 0.0474 0.0312 +66057TIP3 H1 8234 6.954 8.508 8.742 0.1212 1.6759 0.4761 +66057TIP3 H2 8235 7.012 8.502 8.882 0.2110 -1.3419 0.3735 +66058TIP3 OH2 8236 7.737 5.911 9.253 0.3353 0.2069 0.2187 +66058TIP3 H1 8237 7.764 5.894 9.343 0.5644 -2.4550 -0.2696 +66058TIP3 H2 8238 7.644 5.889 9.252 1.0834 -3.6736 -0.9115 +66059TIP3 OH2 8239 4.630 6.075 13.615 0.2052 -0.4746 -0.3839 +66059TIP3 H1 8240 4.625 5.980 13.611 -1.4052 -0.4744 0.5726 +66059TIP3 H2 8241 4.686 6.093 13.690 -2.1651 -0.7693 1.6066 +66060TIP3 OH2 8242 4.303 10.010 11.967 -0.0551 0.1703 0.5368 +66060TIP3 H1 8243 4.226 10.068 11.972 -1.1438 -1.1267 -0.3610 +66060TIP3 H2 8244 4.303 9.964 12.051 -1.0509 -0.7263 0.0787 +66061TIP3 OH2 8245 2.742 6.150 10.916 -0.2463 0.0314 -0.6815 +66061TIP3 H1 8246 2.793 6.181 10.841 -0.9580 -0.2770 -1.2993 +66061TIP3 H2 8247 2.798 6.082 10.955 0.6384 0.9969 -0.2219 +66062TIP3 OH2 8248 10.224 1.020 15.691 0.4055 -0.2337 0.1340 +66062TIP3 H1 8249 10.129 1.013 15.703 0.4994 -0.3861 0.8557 +66062TIP3 H2 8250 10.242 0.964 15.615 -0.0860 -0.1767 -0.0296 +66063TIP3 OH2 8251 5.278 3.146 12.300 0.2496 -0.3409 -0.4502 +66063TIP3 H1 8252 5.221 3.087 12.350 0.1602 1.0503 1.1844 +66063TIP3 H2 8253 5.282 3.225 12.353 3.1111 -0.0938 -0.8765 +66064TIP3 OH2 8254 8.923 0.707 12.739 0.2970 0.5305 -0.5920 +66064TIP3 H1 8255 8.961 0.631 12.782 2.1142 1.4703 -0.4321 +66064TIP3 H2 8256 8.915 0.772 12.809 -0.1916 0.8585 -0.9462 +66065TIP3 OH2 8257 0.739 8.170 10.879 -0.1918 0.7077 0.5234 +66065TIP3 H1 8258 0.721 8.096 10.821 -1.8168 0.7251 0.9623 +66065TIP3 H2 8259 0.701 8.245 10.835 0.6254 1.1356 0.5264 +66066TIP3 OH2 8260 1.321 6.634 11.277 -0.3701 -0.6392 0.1286 +66066TIP3 H1 8261 1.234 6.625 11.316 -1.1993 -0.1809 -1.5100 +66066TIP3 H2 8262 1.366 6.553 11.300 -0.8640 -0.4718 1.8177 +66067TIP3 OH2 8263 7.423 0.247 11.299 0.0244 -0.0457 -0.3106 +66067TIP3 H1 8264 7.398 0.339 11.297 3.2877 1.0113 0.2429 +66067TIP3 H2 8265 7.400 0.213 11.213 1.5904 2.2354 -1.7430 +66068TIP3 OH2 8266 2.590 6.521 11.225 0.1841 -0.1239 -0.4088 +66068TIP3 H1 8267 2.604 6.615 11.211 -0.0181 0.1847 1.2611 +66068TIP3 H2 8268 2.656 6.497 11.290 -2.0071 -0.3212 1.8493 +66069TIP3 OH2 8269 1.036 6.854 10.967 0.3894 -0.2589 0.0760 +66069TIP3 H1 8270 1.115 6.902 10.993 -0.0109 -0.0392 0.9209 +66069TIP3 H2 8271 0.995 6.909 10.900 -1.3061 1.8486 2.6420 +66070TIP3 OH2 8272 1.700 2.221 13.332 0.5300 -0.0606 -0.2449 +66070TIP3 H1 8273 1.716 2.181 13.418 -1.4364 -1.9837 -0.6658 +66070TIP3 H2 8274 1.709 2.148 13.270 0.9714 1.0867 -1.5600 +66071TIP3 OH2 8275 5.255 9.279 11.550 0.0514 0.3785 -0.3965 +66071TIP3 H1 8276 5.173 9.324 11.572 0.5536 1.5022 -0.7512 +66071TIP3 H2 8277 5.236 9.235 11.467 -0.2504 0.4690 -0.3765 +66072TIP3 OH2 8278 9.556 4.142 8.552 -0.0520 0.0969 0.4726 +66072TIP3 H1 8279 9.514 4.070 8.598 2.3012 -1.1165 0.8997 +66072TIP3 H2 8280 9.490 4.211 8.550 -1.8675 -1.5096 1.4151 +66073TIP3 OH2 8281 8.696 5.025 12.812 -0.1997 -0.2188 0.3997 +66073TIP3 H1 8282 8.718 5.060 12.725 -1.4050 2.1010 0.9499 +66073TIP3 H2 8283 8.602 5.009 12.807 -0.8141 2.3084 1.9347 +66074TIP3 OH2 8284 11.279 6.304 12.063 0.6294 0.6961 -0.3498 +66074TIP3 H1 8285 11.296 6.373 12.000 -1.1825 0.4963 -1.1317 +66074TIP3 H2 8286 11.276 6.348 12.148 1.7491 1.1874 -0.5553 +66075TIP3 OH2 8287 4.660 7.767 9.416 -0.1425 0.3414 0.2225 +66075TIP3 H1 8288 4.618 7.800 9.337 -0.1926 0.3210 0.2413 +66075TIP3 H2 8289 4.753 7.788 9.403 0.2513 -1.8122 -0.9527 +66076TIP3 OH2 8290 5.436 9.280 7.845 0.4585 -0.2583 -0.5434 +66076TIP3 H1 8291 5.365 9.341 7.866 -0.1611 -1.1623 0.0210 +66076TIP3 H2 8292 5.438 9.277 7.750 -0.7345 -0.7671 -0.5613 +66077TIP3 OH2 8293 9.197 0.730 13.668 0.2175 -0.1309 0.3837 +66077TIP3 H1 8294 9.129 0.688 13.721 0.3146 -1.5127 -0.5303 +66077TIP3 H2 8295 9.200 0.820 13.700 0.1169 -0.8355 2.5531 +66078TIP3 OH2 8296 0.948 11.398 14.254 0.0977 -0.4074 -0.2531 +66078TIP3 H1 8297 0.963 11.479 14.206 0.8352 -1.0890 -1.2215 +66078TIP3 H2 8298 0.979 11.416 14.343 0.1370 0.4006 -0.4245 +66079TIP3 OH2 8299 6.605 10.360 7.859 -0.5995 -0.2478 -0.1057 +66079TIP3 H1 8300 6.661 10.371 7.935 -1.3357 0.0087 0.4047 +66079TIP3 H2 8301 6.615 10.268 7.835 1.0792 0.0878 -0.8589 +66080TIP3 OH2 8302 -0.012 11.409 10.313 -0.4326 -0.3901 -0.2968 +66080TIP3 H1 8303 0.074 11.442 10.339 -1.0103 1.7695 -0.9667 +66080TIP3 H2 8304 0.006 11.346 10.243 0.5299 2.3010 -2.6464 +66081TIP3 OH2 8305 0.349 1.377 10.431 0.9774 0.7043 0.3304 +66081TIP3 H1 8306 0.375 1.285 10.435 1.2895 0.7750 0.0113 +66081TIP3 H2 8307 0.431 1.425 10.446 1.4339 0.9544 -2.4436 +66082TIP3 OH2 8308 11.205 4.722 11.903 -0.2727 -0.5253 -0.1539 +66082TIP3 H1 8309 11.150 4.784 11.856 -0.2648 -1.7707 -1.9252 +66082TIP3 H2 8310 11.277 4.774 11.938 -0.2861 0.4695 -1.5600 +66083TIP3 OH2 8311 0.401 9.126 12.690 0.5740 0.0387 -0.7647 +66083TIP3 H1 8312 0.360 9.068 12.754 1.6281 -0.0733 -0.1667 +66083TIP3 H2 8313 0.362 9.100 12.606 -0.1100 -0.4652 -0.3063 +66084TIP3 OH2 8314 4.731 1.388 10.712 0.3957 0.8350 -0.4866 +66084TIP3 H1 8315 4.752 1.478 10.739 0.1520 0.6684 0.2630 +66084TIP3 H2 8316 4.698 1.346 10.791 -1.3419 0.6350 -1.2805 +66085TIP3 OH2 8317 9.957 5.566 14.286 0.1853 -0.0917 0.0163 +66085TIP3 H1 8318 9.989 5.655 14.300 -0.1912 0.1377 -0.5589 +66085TIP3 H2 8319 9.982 5.519 14.366 1.1794 0.2927 -0.0541 +66086TIP3 OH2 8320 9.694 2.396 12.611 -0.0805 -0.6382 0.2526 +66086TIP3 H1 8321 9.626 2.342 12.650 -0.4035 -0.4123 0.0047 +66086TIP3 H2 8322 9.654 2.435 12.533 -0.3055 1.0465 1.1520 +66087TIP3 OH2 8323 5.870 8.847 10.704 -0.3900 0.8104 0.1330 +66087TIP3 H1 8324 5.885 8.846 10.799 -0.9766 1.4428 0.2348 +66087TIP3 H2 8325 5.958 8.846 10.666 -0.1457 0.9916 0.6877 +66088TIP3 OH2 8326 6.833 9.457 8.476 -0.0957 0.1597 -0.3017 +66088TIP3 H1 8327 6.815 9.493 8.389 -1.0853 -0.1167 -0.2193 +66088TIP3 H2 8328 6.783 9.512 8.536 -1.2860 -1.0482 -0.1338 +66089TIP3 OH2 8329 8.011 8.386 14.213 0.3674 0.5608 -0.0667 +66089TIP3 H1 8330 8.087 8.436 14.183 1.2804 -0.2380 0.8423 +66089TIP3 H2 8331 8.048 8.303 14.244 -1.2003 -1.2661 -2.6832 +66090TIP3 OH2 8332 8.179 1.430 12.192 -0.0309 0.6128 -0.8159 +66090TIP3 H1 8333 8.155 1.480 12.114 0.2545 0.2764 -1.1221 +66090TIP3 H2 8334 8.191 1.340 12.160 -1.5354 0.1149 -0.1120 +66091TIP3 OH2 8335 9.532 2.840 11.299 -0.2970 -0.0159 -0.0335 +66091TIP3 H1 8336 9.455 2.884 11.333 0.0534 0.7846 -0.2413 +66091TIP3 H2 8337 9.564 2.898 11.229 0.3472 -0.4522 -0.1139 +66092TIP3 OH2 8338 10.459 8.065 7.814 0.4042 -0.4350 -0.0216 +66092TIP3 H1 8339 10.541 8.114 7.822 0.6858 -1.2499 2.9777 +66092TIP3 H2 8340 10.486 7.974 7.809 -0.3123 -0.6817 0.5083 +66093TIP3 OH2 8341 0.806 0.942 13.606 -0.0773 0.6377 0.3825 +66093TIP3 H1 8342 0.894 0.979 13.613 0.0972 0.0861 1.2949 +66093TIP3 H2 8343 0.764 0.963 13.689 -0.7142 0.6464 0.0668 +66094TIP3 OH2 8344 8.667 5.677 13.295 -0.3396 -0.2995 -0.2055 +66094TIP3 H1 8345 8.575 5.677 13.269 -0.8831 -0.1035 1.5658 +66094TIP3 H2 8346 8.670 5.618 13.371 0.3002 2.1837 1.8493 +66095TIP3 OH2 8347 5.412 10.023 8.131 0.0532 -0.3910 0.3462 +66095TIP3 H1 8348 5.490 9.971 8.151 0.2345 0.4871 2.0548 +66095TIP3 H2 8349 5.349 9.959 8.098 0.9645 -1.3510 0.4032 +66096TIP3 OH2 8350 7.687 5.671 15.108 -0.0787 -0.4575 -0.2913 +66096TIP3 H1 8351 7.649 5.712 15.030 0.1486 0.2054 -0.0665 +66096TIP3 H2 8352 7.611 5.643 15.160 -0.2268 -1.3166 -0.9551 +66097TIP3 OH2 8353 2.511 6.350 14.541 0.6923 -0.1553 0.0303 +66097TIP3 H1 8354 2.605 6.344 14.528 0.6001 1.8412 -2.2777 +66097TIP3 H2 8355 2.483 6.260 14.558 3.0007 -0.7613 0.9085 +66098TIP3 OH2 8356 6.884 5.654 13.079 0.0214 0.5968 -0.0157 +66098TIP3 H1 8357 6.933 5.655 13.161 -2.3613 1.2546 1.5259 +66098TIP3 H2 8358 6.860 5.562 13.067 -1.2588 0.7323 1.1706 +66099TIP3 OH2 8359 4.115 9.954 12.391 -0.4444 -0.2949 -0.5505 +66099TIP3 H1 8360 4.029 9.956 12.434 -0.5900 0.4431 -0.8529 +66099TIP3 H2 8361 4.173 10.001 12.451 -0.0542 -1.4574 0.0238 +66100TIP3 OH2 8362 9.530 9.358 10.548 0.0348 -0.5499 -0.3407 +66100TIP3 H1 8363 9.508 9.423 10.614 0.0741 -0.2517 -0.6205 +66100TIP3 H2 8364 9.445 9.328 10.514 0.0177 -0.6238 -0.2323 +66101TIP3 OH2 8365 2.022 3.214 11.282 -0.0788 -0.3537 -0.3019 +66101TIP3 H1 8366 2.074 3.294 11.268 1.6718 -1.0859 1.5648 +66101TIP3 H2 8367 1.934 3.247 11.301 0.0040 1.0009 -1.9669 +66102TIP3 OH2 8368 3.888 11.541 14.525 0.1721 0.6111 -0.5417 +66102TIP3 H1 8369 3.964 11.495 14.561 0.7649 1.5192 -0.5968 +66102TIP3 H2 8370 3.901 11.633 14.550 -0.7419 0.8343 -0.8304 +66103TIP3 OH2 8371 11.520 2.522 13.949 0.6126 0.7189 0.4765 +66103TIP3 H1 8372 11.445 2.477 13.989 0.3948 -1.2961 -1.9239 +66103TIP3 H2 8373 11.597 2.483 13.991 0.3629 0.0615 0.3379 +66104TIP3 OH2 8374 7.304 7.578 15.144 -0.3733 0.2108 0.8392 +66104TIP3 H1 8375 7.355 7.603 15.221 -0.4893 0.1731 0.9287 +66104TIP3 H2 8376 7.366 7.528 15.090 0.5785 2.6544 -0.4807 +66105TIP3 OH2 8377 0.425 9.357 12.410 0.0221 0.6972 -0.2283 +66105TIP3 H1 8378 0.446 9.339 12.501 -2.3011 -0.3390 0.1709 +66105TIP3 H2 8379 0.403 9.451 12.408 0.1282 0.7328 0.2601 +66106TIP3 OH2 8380 9.519 10.015 11.565 -0.3069 -0.2281 0.7096 +66106TIP3 H1 8381 9.477 10.017 11.480 2.5077 -1.1488 -0.8468 +66106TIP3 H2 8382 9.546 10.106 11.581 0.8833 -0.3544 -0.4009 +66107TIP3 OH2 8383 3.622 6.041 11.635 0.1903 -0.5775 -0.1750 +66107TIP3 H1 8384 3.529 6.019 11.647 0.0128 -0.3501 -1.0190 +66107TIP3 H2 8385 3.624 6.137 11.640 0.4811 -0.6138 0.4510 +66108TIP3 OH2 8386 0.196 4.379 12.228 -0.1047 0.4110 0.2994 +66108TIP3 H1 8387 0.209 4.460 12.178 -1.9018 0.8267 0.4050 +66108TIP3 H2 8388 0.143 4.406 12.304 -1.0161 -0.8850 0.1653 +66109TIP3 OH2 8389 6.766 6.789 13.997 -0.2525 0.0278 0.2831 +66109TIP3 H1 8390 6.726 6.872 13.971 -2.0728 -1.7483 -3.5306 +66109TIP3 H2 8391 6.691 6.732 14.016 0.8387 -1.3105 0.7267 +66110TIP3 OH2 8392 6.738 -0.003 13.349 0.0073 0.1090 -0.7519 +66110TIP3 H1 8393 6.725 0.088 13.322 -0.1272 0.2311 -0.2868 +66110TIP3 H2 8394 6.654 -0.028 13.389 0.6146 0.3645 0.7533 +66111TIP3 OH2 8395 2.323 7.099 9.826 0.0572 -0.5861 -0.0553 +66111TIP3 H1 8396 2.250 7.038 9.819 0.3144 -0.8468 -0.5556 +66111TIP3 H2 8397 2.376 7.082 9.748 0.6673 -0.4235 0.3113 +66112TIP3 OH2 8398 10.013 11.410 10.798 0.0209 -0.2542 0.0573 +66112TIP3 H1 8399 9.961 11.364 10.864 0.7308 -0.6860 0.3169 +66112TIP3 H2 8400 9.969 11.389 10.715 -0.6261 -0.0529 0.3408 +66113TIP3 OH2 8401 3.228 8.373 14.141 0.3964 -0.1257 -0.1015 +66113TIP3 H1 8402 3.267 8.386 14.055 -0.8653 -0.5484 -0.7607 +66113TIP3 H2 8403 3.173 8.451 14.154 0.8973 0.1356 0.5120 +66114TIP3 OH2 8404 1.975 9.569 13.773 0.0452 0.1605 -0.3959 +66114TIP3 H1 8405 2.038 9.638 13.794 -0.2082 -0.4109 2.8671 +66114TIP3 H2 8406 1.892 9.614 13.763 0.3986 0.5968 -1.5385 +66115TIP3 OH2 8407 3.218 9.821 11.113 0.1872 0.3524 0.2487 +66115TIP3 H1 8408 3.249 9.732 11.098 -0.1665 0.0793 1.0629 +66115TIP3 H2 8409 3.126 9.810 11.137 0.7142 0.7157 2.6421 +66116TIP3 OH2 8410 3.728 0.300 11.939 -0.3783 -0.1761 -0.5654 +66116TIP3 H1 8411 3.777 0.316 11.859 -0.4282 -0.8706 -0.7375 +66116TIP3 H2 8412 3.644 0.265 11.910 0.0533 -1.6051 -0.1874 +66117TIP3 OH2 8413 1.400 7.905 14.298 -0.5492 -0.3745 0.4207 +66117TIP3 H1 8414 1.332 7.941 14.240 0.3578 -1.4777 -1.4544 +66117TIP3 H2 8415 1.471 7.970 14.294 -0.5564 -0.3666 0.4183 +66118TIP3 OH2 8416 3.516 8.363 13.518 -1.0110 -0.9169 0.2449 +66118TIP3 H1 8417 3.588 8.330 13.465 0.4941 0.1049 1.5710 +66118TIP3 H2 8418 3.442 8.305 13.497 0.1347 -1.9031 -1.2475 +66119TIP3 OH2 8419 1.296 2.574 13.329 -0.2369 0.4090 0.2201 +66119TIP3 H1 8420 1.231 2.519 13.286 -0.0678 -0.4150 0.9785 +66119TIP3 H2 8421 1.248 2.617 13.399 -0.3566 1.2100 -0.3410 +66120TIP3 OH2 8422 9.057 6.880 13.968 -0.2775 0.1014 -0.0647 +66120TIP3 H1 8423 9.014 6.831 13.897 2.0774 -1.6631 -0.3720 +66120TIP3 H2 8424 9.059 6.819 14.041 0.1842 0.7806 0.4912 +66121TIP3 OH2 8425 6.827 2.385 13.977 -0.1445 0.0204 0.4174 +66121TIP3 H1 8426 6.905 2.413 13.929 -0.8109 1.6646 0.2034 +66121TIP3 H2 8427 6.756 2.387 13.912 -0.5314 -0.5954 0.8067 +66122TIP3 OH2 8428 2.652 7.446 14.565 0.0290 -0.2266 0.1120 +66122TIP3 H1 8429 2.625 7.411 14.649 1.8248 1.0345 1.2992 +66122TIP3 H2 8430 2.631 7.539 14.570 -1.4882 -0.4188 -1.5983 +66123TIP3 OH2 8431 4.869 9.725 13.309 0.5295 -0.2579 -0.1845 +66123TIP3 H1 8432 4.908 9.650 13.355 -0.4712 -0.9333 -0.4048 +66123TIP3 H2 8433 4.884 9.799 13.367 1.0870 -0.7165 0.2790 +66124TIP3 OH2 8434 9.565 8.416 12.419 0.3177 -0.2039 0.2025 +66124TIP3 H1 8435 9.563 8.442 12.327 -0.2463 -0.3881 0.1587 +66124TIP3 H2 8436 9.485 8.453 12.456 -1.3330 -3.0805 -0.2063 +66125TIP3 OH2 8437 3.874 1.664 9.601 1.0329 -0.0514 0.1365 +66125TIP3 H1 8438 3.943 1.609 9.564 1.3412 -1.5728 2.7036 +66125TIP3 H2 8439 3.804 1.663 9.536 2.9156 0.6113 -2.0399 +66126TIP3 OH2 8440 3.193 4.330 12.058 0.4020 0.5565 -0.5517 +66126TIP3 H1 8441 3.237 4.312 12.141 -0.2628 1.0054 -0.0856 +66126TIP3 H2 8442 3.117 4.383 12.083 -0.5973 -0.4944 -1.2870 +66127TIP3 OH2 8443 5.034 11.301 8.914 -0.1189 -0.4033 -0.2164 +66127TIP3 H1 8444 5.109 11.275 8.968 -1.9342 -1.2322 2.0926 +66127TIP3 H2 8445 5.005 11.220 8.872 -0.1034 -0.2145 -0.5940 +66128TIP3 OH2 8446 2.047 1.167 9.026 -0.2450 0.2409 -0.2034 +66128TIP3 H1 8447 1.972 1.108 9.037 -0.9445 1.3777 1.5994 +66128TIP3 H2 8448 2.011 1.254 9.037 1.0006 0.9582 -1.5118 +66129TIP3 OH2 8449 9.412 1.470 7.110 -0.2753 0.1597 -0.4950 +66129TIP3 H1 8450 9.442 1.380 7.104 -1.2417 -0.3007 1.1011 +66129TIP3 H2 8451 9.482 1.516 7.157 -0.3291 -0.0423 -0.2137 +66130TIP3 OH2 8452 5.588 4.139 8.008 0.1472 0.3181 -0.0972 +66130TIP3 H1 8453 5.568 4.228 7.979 0.0101 0.3707 0.1605 +66130TIP3 H2 8454 5.661 4.112 7.952 -0.4747 0.2164 -0.8842 +66131TIP3 OH2 8455 3.348 5.426 12.895 -0.6637 -0.0367 -0.5730 +66131TIP3 H1 8456 3.308 5.482 12.962 1.1244 2.0177 -1.1042 +66131TIP3 H2 8457 3.321 5.466 12.812 0.7345 0.1629 -0.9587 +66132TIP3 OH2 8458 4.140 5.391 12.813 -0.1844 0.4308 -0.2953 +66132TIP3 H1 8459 4.209 5.406 12.877 -2.2298 2.0065 1.7499 +66132TIP3 H2 8460 4.177 5.421 12.729 1.7960 0.5569 0.5776 +66133TIP3 OH2 8461 3.242 5.941 9.588 -0.3164 -0.0939 -0.1941 +66133TIP3 H1 8462 3.166 5.908 9.635 -0.6033 -0.4925 -0.9328 +66133TIP3 H2 8463 3.285 5.863 9.553 0.2002 0.1587 -0.1380 +66134TIP3 OH2 8464 6.565 2.260 7.992 -0.5532 -0.0277 0.0161 +66134TIP3 H1 8465 6.473 2.258 8.021 -0.8559 1.2206 -0.7957 +66134TIP3 H2 8466 6.562 2.299 7.905 0.8629 1.2483 0.4952 +66135TIP3 OH2 8467 8.132 6.095 13.867 0.1907 0.1972 0.0269 +66135TIP3 H1 8468 8.127 6.029 13.799 0.6028 1.2079 -1.0091 +66135TIP3 H2 8469 8.186 6.165 13.830 1.7439 0.1163 1.9593 +66136TIP3 OH2 8470 1.705 1.015 13.186 -0.1401 -0.3029 -0.5169 +66136TIP3 H1 8471 1.693 1.036 13.278 1.0259 1.4400 -0.7152 +66136TIP3 H2 8472 1.678 1.095 13.140 0.7178 -0.6042 -1.5822 +66137TIP3 OH2 8473 4.026 8.166 14.238 0.5126 -0.4893 0.0832 +66137TIP3 H1 8474 4.043 8.250 14.280 1.3555 -0.3921 -0.4287 +66137TIP3 H2 8475 4.081 8.104 14.285 1.6977 -0.3280 -1.0362 +66138TIP3 OH2 8476 4.170 5.429 13.249 0.2315 0.5277 -0.1302 +66138TIP3 H1 8477 4.170 5.396 13.339 1.7346 1.5511 0.2905 +66138TIP3 H2 8478 4.081 5.461 13.235 0.2739 1.4502 1.4432 +66139TIP3 OH2 8479 3.754 0.453 7.228 0.2018 -0.2932 -0.3067 +66139TIP3 H1 8480 3.686 0.521 7.230 1.6702 1.3492 -2.3185 +66139TIP3 H2 8481 3.821 0.484 7.289 0.2849 -0.6548 -0.2112 +66140TIP3 OH2 8482 7.997 4.896 11.842 -0.0296 0.0525 -0.6720 +66140TIP3 H1 8483 7.939 4.928 11.911 -2.0805 1.2414 -2.7832 +66140TIP3 H2 8484 8.071 4.957 11.842 -0.6535 0.8279 -0.3446 +66141TIP3 OH2 8485 3.774 8.441 11.738 -0.7881 -0.1950 0.3599 +66141TIP3 H1 8486 3.803 8.383 11.809 1.1202 1.1511 0.7796 +66141TIP3 H2 8487 3.724 8.510 11.783 1.2935 1.2399 0.6838 +66142TIP3 OH2 8488 2.211 2.551 13.365 -0.3448 -0.0203 -0.1736 +66142TIP3 H1 8489 2.293 2.551 13.416 -0.3520 1.1293 -0.1256 +66142TIP3 H2 8490 2.204 2.462 13.330 1.5529 0.1797 -1.1782 +66143TIP3 OH2 8491 8.380 10.196 8.375 0.0427 -0.1476 -0.1742 +66143TIP3 H1 8492 8.424 10.224 8.295 0.3048 0.4498 0.1751 +66143TIP3 H2 8493 8.317 10.265 8.394 -2.0112 -1.5824 -1.3732 +66144TIP3 OH2 8494 9.959 7.146 9.443 -0.2345 -0.0442 -0.4327 +66144TIP3 H1 8495 9.932 7.061 9.479 0.1923 -1.6360 -3.4707 +66144TIP3 H2 8496 10.044 7.163 9.483 1.5696 -3.1424 -2.4761 +66145TIP3 OH2 8497 3.234 10.458 13.245 -0.3081 0.3266 0.3950 +66145TIP3 H1 8498 3.173 10.407 13.191 -0.1641 -0.2938 0.8110 +66145TIP3 H2 8499 3.311 10.402 13.252 0.1500 0.9271 0.2310 +66146TIP3 OH2 8500 11.374 2.468 13.713 -0.0064 0.5417 -0.0534 +66146TIP3 H1 8501 11.434 2.463 13.788 -0.1610 -0.1690 0.0276 +66146TIP3 H2 8502 11.330 2.552 13.723 -0.3169 0.2755 0.8812 +66147TIP3 OH2 8503 2.278 5.412 14.465 -0.1655 0.2808 -0.2373 +66147TIP3 H1 8504 2.343 5.346 14.445 -2.1801 -1.5146 -1.2342 +66147TIP3 H2 8505 2.287 5.477 14.395 -0.7227 -0.9836 -1.5299 +66148TIP3 OH2 8506 10.065 0.360 8.729 -0.0297 0.1644 0.3258 +66148TIP3 H1 8507 10.034 0.376 8.818 0.7425 1.3172 0.4075 +66148TIP3 H2 8508 10.054 0.444 8.685 -0.9839 -0.5444 -0.8681 +66149TIP3 OH2 8509 3.241 1.659 10.047 -0.5553 0.2587 -0.1959 +66149TIP3 H1 8510 3.313 1.719 10.028 0.0559 -0.8523 -1.5668 +66149TIP3 H2 8511 3.228 1.611 9.966 0.0251 -2.5543 1.2413 +66150TIP3 OH2 8512 6.129 9.383 14.437 -0.0746 -0.2121 -0.3605 +66150TIP3 H1 8513 6.184 9.338 14.502 0.3545 -1.3587 -1.4791 +66150TIP3 H2 8514 6.040 9.359 14.462 0.0088 0.3257 0.4965 +66151TIP3 OH2 8515 10.848 0.822 14.688 -0.4610 -0.4710 0.1784 +66151TIP3 H1 8516 10.795 0.742 14.693 -0.7585 -0.2911 -0.0603 +66151TIP3 H2 8517 10.922 0.805 14.747 -0.3428 -1.0544 -0.1259 +66152TIP3 OH2 8518 5.500 2.165 13.436 0.0735 -0.1931 0.3531 +66152TIP3 H1 8519 5.450 2.142 13.514 0.3690 -1.2027 0.2605 +66152TIP3 H2 8520 5.528 2.080 13.400 1.1395 0.3220 -0.0551 +66153TIP3 OH2 8521 7.043 0.326 9.375 -0.0369 -0.2503 -0.2610 +66153TIP3 H1 8522 7.102 0.270 9.325 -0.0913 -0.8306 0.3045 +66153TIP3 H2 8523 7.048 0.411 9.332 0.1434 -0.6545 -1.0623 +66154TIP3 OH2 8524 9.121 7.921 10.030 -0.5354 0.2295 -0.0761 +66154TIP3 H1 8525 9.052 7.952 9.972 -1.0830 -1.0565 -0.1420 +66154TIP3 H2 8526 9.127 7.828 10.013 1.9900 0.4607 -0.8426 +66155TIP3 OH2 8527 0.494 9.204 14.437 1.0996 -0.0512 0.4157 +66155TIP3 H1 8528 0.507 9.299 14.445 0.7456 -0.0159 0.5873 +66155TIP3 H2 8529 0.522 9.184 14.348 2.0018 0.0720 0.6691 +66156TIP3 OH2 8530 5.173 7.284 13.678 -0.7675 0.3333 -0.4977 +66156TIP3 H1 8531 5.181 7.347 13.750 -1.7795 -0.6206 0.4804 +66156TIP3 H2 8532 5.098 7.230 13.701 -0.6019 -0.5297 -1.8715 +66157TIP3 OH2 8533 9.474 11.049 10.347 0.3498 -0.3637 -0.0325 +66157TIP3 H1 8534 9.450 10.983 10.413 1.0695 0.0741 0.6878 +66157TIP3 H2 8535 9.499 11.126 10.399 2.7020 -0.5821 -0.7254 +66158TIP3 OH2 8536 0.893 0.154 13.411 -0.2111 0.1309 -0.2583 +66158TIP3 H1 8537 0.950 0.186 13.481 2.0836 -1.3598 -1.3296 +66158TIP3 H2 8538 0.923 0.199 13.332 -0.2803 -0.9082 -0.8949 +66159TIP3 OH2 8539 8.526 7.218 12.136 0.2933 0.2289 -0.2547 +66159TIP3 H1 8540 8.585 7.277 12.184 -0.0617 0.3434 0.0427 +66159TIP3 H2 8541 8.505 7.265 12.056 -0.8723 1.0033 0.4736 +66160TIP3 OH2 8542 0.051 4.805 10.143 0.8528 -0.0721 -0.2479 +66160TIP3 H1 8543 0.123 4.776 10.086 0.1131 0.0984 -1.3052 +66160TIP3 H2 8544 0.030 4.729 10.196 1.9200 -0.0727 0.1847 +66161TIP3 OH2 8545 8.561 1.480 10.318 0.3313 0.0536 -0.9038 +66161TIP3 H1 8546 8.500 1.406 10.307 1.4002 -0.7409 -1.8119 +66161TIP3 H2 8547 8.643 1.449 10.278 1.6633 0.6993 1.2048 +66162TIP3 OH2 8548 3.789 4.910 9.742 -0.2152 -0.5248 -0.2014 +66162TIP3 H1 8549 3.737 4.927 9.664 -1.1717 0.4689 0.6183 +66162TIP3 H2 8550 3.755 4.827 9.775 0.3784 -1.0872 -0.9696 +66163TIP3 OH2 8551 1.017 4.625 13.288 -0.2026 -0.0253 -0.6655 +66163TIP3 H1 8552 1.094 4.630 13.232 -0.9020 -0.8528 -1.7610 +66163TIP3 H2 8553 0.965 4.702 13.264 0.3315 0.6210 0.1881 +66164TIP3 OH2 8554 5.509 5.903 9.761 0.2053 0.3112 0.4745 +66164TIP3 H1 8555 5.480 5.834 9.821 0.1648 -0.0516 0.0460 +66164TIP3 H2 8556 5.449 5.897 9.687 1.2256 -0.3075 -0.3261 +66165TIP3 OH2 8557 10.172 9.787 13.411 0.0035 0.1859 0.0185 +66165TIP3 H1 8558 10.167 9.874 13.449 -0.1836 -0.8753 2.6668 +66165TIP3 H2 8559 10.105 9.737 13.458 0.1903 -1.4037 -1.3349 +66166TIP3 OH2 8560 5.679 10.593 12.194 -0.3843 0.3761 -0.6756 +66166TIP3 H1 8561 5.620 10.646 12.248 1.4317 1.1935 0.6077 +66166TIP3 H2 8562 5.766 10.608 12.232 0.7693 -0.2411 -2.9167 +66167TIP3 OH2 8563 4.282 11.402 7.171 -0.2678 0.1966 -0.5854 +66167TIP3 H1 8564 4.293 11.307 7.181 -0.8558 0.1534 -0.3016 +66167TIP3 H2 8565 4.188 11.414 7.160 -0.3782 0.8729 0.9019 +66168TIP3 OH2 8566 8.155 10.359 14.674 -0.2412 -0.1510 0.2593 +66168TIP3 H1 8567 8.171 10.402 14.758 2.5916 -1.3786 0.4699 +66168TIP3 H2 8568 8.117 10.274 14.698 0.1567 -0.3231 0.2928 +66169TIP3 OH2 8569 4.146 9.590 12.765 -0.0301 -0.5541 -0.3251 +66169TIP3 H1 8570 4.079 9.578 12.832 1.0359 0.7694 1.0389 +66169TIP3 H2 8571 4.216 9.530 12.790 0.5048 0.1726 -0.0798 +66170TIP3 OH2 8572 6.992 7.303 10.851 0.1811 0.0043 0.0542 +66170TIP3 H1 8573 6.916 7.245 10.846 0.5055 -0.5128 0.9585 +66170TIP3 H2 8574 7.013 7.307 10.944 0.5762 1.0488 -0.0691 +66171TIP3 OH2 8575 1.059 0.132 11.883 0.7155 -0.0769 -0.6651 +66171TIP3 H1 8576 1.079 0.099 11.971 -0.4411 -1.0057 -0.7124 +66171TIP3 H2 8577 1.138 0.176 11.855 0.2629 2.6732 1.9052 +66172TIP3 OH2 8578 6.748 0.841 14.528 -0.7139 0.0747 0.3465 +66172TIP3 H1 8579 6.693 0.913 14.558 1.0056 1.2483 0.8392 +66172TIP3 H2 8580 6.759 0.857 14.434 -0.8495 0.0879 0.3326 +66173TIP3 OH2 8581 8.479 0.430 9.707 0.1069 -0.0170 -0.1278 +66173TIP3 H1 8582 8.390 0.399 9.691 -1.2352 3.8729 -1.4200 +66173TIP3 H2 8583 8.521 0.426 9.621 -0.1883 1.6471 -0.3994 +66174TIP3 OH2 8584 4.922 1.610 14.465 -0.5109 0.2117 -0.0679 +66174TIP3 H1 8585 4.876 1.576 14.542 -1.1088 0.5610 -0.2664 +66174TIP3 H2 8586 4.862 1.595 14.392 0.8537 -1.9725 -0.8415 +66175TIP3 OH2 8587 1.428 5.820 14.248 0.1196 0.1226 -0.3007 +66175TIP3 H1 8588 1.410 5.913 14.253 -3.6395 -0.4167 -1.0970 +66175TIP3 H2 8589 1.402 5.785 14.333 -2.2829 -0.5949 -1.2375 +66176TIP3 OH2 8590 0.727 11.383 11.618 -0.3752 0.0928 0.0292 +66176TIP3 H1 8591 0.634 11.400 11.605 -0.2444 -0.1716 -1.3670 +66176TIP3 H2 8592 0.749 11.430 11.699 -1.6564 0.3566 0.2386 +66177TIP3 OH2 8593 10.942 1.276 9.480 -0.1881 -0.1609 -0.0837 +66177TIP3 H1 8594 10.913 1.199 9.529 0.6556 -0.9343 -0.7650 +66177TIP3 H2 8595 10.861 1.323 9.459 -0.6270 -0.2962 1.2372 +66178TIP3 OH2 8596 10.481 3.214 14.104 -0.4591 -0.5788 0.6096 +66178TIP3 H1 8597 10.425 3.140 14.082 0.0269 -1.2654 1.6131 +66178TIP3 H2 8598 10.485 3.214 14.199 -0.2692 0.6168 0.6183 +66179TIP3 OH2 8599 3.972 11.006 13.701 -0.9891 -0.5887 -0.1405 +66179TIP3 H1 8600 4.052 10.959 13.726 -0.8814 -0.3341 0.0019 +66179TIP3 H2 8601 4.004 11.089 13.665 -0.9949 -1.8113 -3.2526 +66180TIP3 OH2 8602 10.753 4.651 12.768 0.6532 0.4860 0.2406 +66180TIP3 H1 8603 10.812 4.706 12.717 2.4754 -1.5792 -0.0237 +66180TIP3 H2 8604 10.665 4.680 12.742 1.5210 1.4022 -1.9506 +66181TIP3 OH2 8605 1.947 3.301 13.840 -0.1741 0.2289 0.7124 +66181TIP3 H1 8606 2.021 3.349 13.878 0.1014 -0.9609 1.7393 +66181TIP3 H2 8607 1.869 3.348 13.871 0.1179 1.9352 -0.9782 +66182TIP3 OH2 8608 1.259 2.077 11.752 0.1688 -0.4419 0.3948 +66182TIP3 H1 8609 1.276 2.171 11.761 -0.6113 -0.3265 0.8384 +66182TIP3 H2 8610 1.164 2.071 11.743 0.2083 -1.1920 0.4066 +66183TIP3 OH2 8611 1.225 3.245 14.580 -0.5731 0.3990 -0.4019 +66183TIP3 H1 8612 1.231 3.226 14.674 2.2749 1.6574 -0.2266 +66183TIP3 H2 8613 1.285 3.182 14.539 1.5955 2.5839 -0.8161 +66184TIP3 OH2 8614 4.053 6.839 13.782 0.5548 -0.2893 0.8338 +66184TIP3 H1 8615 4.071 6.849 13.876 -0.0216 -0.9567 1.0267 +66184TIP3 H2 8616 4.120 6.891 13.739 0.8270 0.0269 1.6209 +66185TIP3 OH2 8617 7.640 3.766 14.351 0.0337 -0.7969 -0.0179 +66185TIP3 H1 8618 7.647 3.753 14.256 -0.2835 -0.3494 -0.1078 +66185TIP3 H2 8619 7.583 3.842 14.360 1.4801 0.2763 0.4888 +66186TIP3 OH2 8620 8.554 7.455 10.026 -0.7718 0.1583 -0.2102 +66186TIP3 H1 8621 8.645 7.478 10.007 -0.5084 -2.7492 -3.4943 +66186TIP3 H2 8622 8.502 7.524 9.984 -0.1747 1.6369 1.3694 +66187TIP3 OH2 8623 7.855 2.255 14.747 -0.2867 -0.5416 -0.4962 +66187TIP3 H1 8624 7.883 2.332 14.698 0.0732 -1.1202 -1.2155 +66187TIP3 H2 8625 7.811 2.291 14.824 1.0894 0.3857 -0.1104 +66188TIP3 OH2 8626 0.622 0.940 12.672 -0.0271 -0.0099 -0.2850 +66188TIP3 H1 8627 0.615 0.995 12.594 -0.2536 1.8928 1.0167 +66188TIP3 H2 8628 0.533 0.911 12.689 -0.0267 -0.1625 -0.5366 +66189TIP3 OH2 8629 11.304 6.826 13.980 -0.2385 0.3663 0.7134 +66189TIP3 H1 8630 11.210 6.815 13.967 -0.3213 1.0188 0.7002 +66189TIP3 H2 8631 11.312 6.854 14.072 -0.1080 0.8112 0.5706 +66190TIP3 OH2 8632 7.318 2.429 9.033 0.0683 0.2322 0.0111 +66190TIP3 H1 8633 7.229 2.393 9.036 -0.0534 0.4784 -0.5773 +66190TIP3 H2 8634 7.370 2.361 8.991 0.4287 -0.4432 1.4772 +66191TIP3 OH2 8635 2.178 8.641 9.253 -0.0018 -0.8841 0.5167 +66191TIP3 H1 8636 2.123 8.605 9.184 0.7481 0.0907 -0.6213 +66191TIP3 H2 8637 2.264 8.602 9.239 0.2964 -0.2571 0.5508 +66192TIP3 OH2 8638 7.093 5.105 11.198 -0.0054 -0.1038 -0.8749 +66192TIP3 H1 8639 7.154 5.048 11.151 2.2336 -0.1389 1.7437 +66192TIP3 H2 8640 7.100 5.189 11.154 -0.7829 -0.9462 -2.7262 +66193TIP3 OH2 8641 6.159 0.521 12.585 0.3263 -0.0296 -0.2113 +66193TIP3 H1 8642 6.230 0.529 12.648 0.4180 -1.2366 -0.1471 +66193TIP3 H2 8643 6.202 0.525 12.500 0.0542 3.2514 -0.3209 +66194TIP3 OH2 8644 9.785 10.764 10.454 -0.0038 -0.3949 -0.0894 +66194TIP3 H1 8645 9.738 10.797 10.377 1.0969 0.6144 -0.3617 +66194TIP3 H2 8646 9.849 10.704 10.418 1.8358 1.5351 -0.2413 +66195TIP3 OH2 8647 7.597 3.836 11.435 -0.2954 0.2093 0.0778 +66195TIP3 H1 8648 7.589 3.841 11.531 -0.6086 0.3786 0.0457 +66195TIP3 H2 8649 7.625 3.746 11.418 -1.1055 -0.0947 0.2811 +66196TIP3 OH2 8650 10.374 9.955 11.006 0.2161 0.0029 0.2599 +66196TIP3 H1 8651 10.345 9.968 11.096 -0.8387 -0.7507 0.0578 +66196TIP3 H2 8652 10.461 9.917 11.013 0.3427 0.4152 0.9482 +66197TIP3 OH2 8653 4.740 1.041 14.259 -0.2091 0.5276 -0.2077 +66197TIP3 H1 8654 4.778 0.974 14.315 -1.9216 0.3920 0.8848 +66197TIP3 H2 8655 4.746 1.121 14.311 1.0420 1.0569 -1.1490 +66198TIP3 OH2 8656 4.002 10.305 13.382 0.2109 -0.0131 -0.4125 +66198TIP3 H1 8657 4.056 10.374 13.420 1.0295 -1.7703 1.7602 +66198TIP3 H2 8658 3.921 10.351 13.356 0.5595 1.7176 1.3032 +66199TIP3 OH2 8659 9.457 9.842 11.013 0.1319 -0.0670 0.2008 +66199TIP3 H1 8660 9.494 9.774 11.069 -0.7302 -0.8943 -0.1935 +66199TIP3 H2 8661 9.501 9.830 10.929 -1.4721 -1.5676 -0.5095 +66200TIP3 OH2 8662 0.632 7.875 12.475 0.0906 -0.5212 -0.1723 +66200TIP3 H1 8663 0.716 7.886 12.429 -0.0276 0.3244 -0.1946 +66200TIP3 H2 8664 0.656 7.871 12.568 -0.0104 2.3565 0.0644 +66201TIP3 OH2 8665 10.577 7.947 12.438 0.1857 -0.3574 0.4058 +66201TIP3 H1 8666 10.565 7.913 12.527 -0.5190 -0.6141 0.2187 +66201TIP3 H2 8667 10.580 8.042 12.449 0.5157 -0.4042 0.7453 +66202TIP3 OH2 8668 6.212 0.975 13.585 0.2757 -0.3022 -0.1977 +66202TIP3 H1 8669 6.238 1.054 13.537 -1.9853 0.0459 -0.9657 +66202TIP3 H2 8670 6.189 0.912 13.517 -1.2610 -0.4201 0.4048 +66203TIP3 OH2 8671 9.332 1.482 10.214 -0.1042 -0.0024 -0.7238 +66203TIP3 H1 8672 9.366 1.393 10.225 -0.5808 0.0614 1.7879 +66203TIP3 H2 8673 9.403 1.539 10.244 0.3703 0.5456 -2.7458 +66204TIP3 OH2 8674 2.307 6.165 12.352 0.3800 0.3213 -0.4447 +66204TIP3 H1 8675 2.288 6.128 12.439 0.2332 1.2523 -0.0665 +66204TIP3 H2 8676 2.252 6.243 12.347 0.6122 0.4404 -1.2656 +66205TIP3 OH2 8677 4.231 0.417 13.461 -0.3407 0.5871 0.2804 +66205TIP3 H1 8678 4.162 0.383 13.404 1.4032 1.8508 -2.8610 +66205TIP3 H2 8679 4.225 0.512 13.452 0.7168 0.7902 1.3693 +66206TIP3 OH2 8680 2.825 0.413 15.434 0.3277 0.2376 -0.4184 +66206TIP3 H1 8681 2.752 0.408 15.496 0.3327 -0.5205 -0.4668 +66206TIP3 H2 8682 2.796 0.478 15.369 -1.5267 -1.9522 -1.9536 +66207TIP3 OH2 8683 5.844 4.355 11.143 0.2141 -0.2529 0.9680 +66207TIP3 H1 8684 5.882 4.416 11.080 1.4084 0.6124 2.4509 +66207TIP3 H2 8685 5.864 4.269 11.108 0.6084 0.2049 0.0284 +66208TIP3 OH2 8686 7.466 10.206 14.377 0.6045 -0.0653 0.5006 +66208TIP3 H1 8687 7.405 10.150 14.426 -0.3131 1.6733 1.4404 +66208TIP3 H2 8688 7.411 10.278 14.345 1.4511 -0.4209 -1.9631 +66209TIP3 OH2 8689 1.170 4.716 8.220 0.7955 -0.3703 -0.4050 +66209TIP3 H1 8690 1.163 4.680 8.309 -1.5989 -2.0389 -1.1673 +66209TIP3 H2 8691 1.085 4.757 8.204 -0.1205 -2.8994 -2.9659 +66210TIP3 OH2 8692 7.702 2.760 9.290 0.3162 0.4221 -0.3789 +66210TIP3 H1 8693 7.705 2.855 9.282 1.1070 0.2778 -3.0008 +66210TIP3 H2 8694 7.790 2.735 9.317 0.0066 0.4390 0.6682 +66211TIP3 OH2 8695 11.171 7.771 12.308 0.3176 -0.2768 -0.1112 +66211TIP3 H1 8696 11.245 7.825 12.333 -0.1069 0.2714 -0.0108 +66211TIP3 H2 8697 11.197 7.681 12.329 0.3684 0.0650 1.3266 +66212TIP3 OH2 8698 6.048 1.426 13.088 -0.0329 0.8422 -0.4882 +66212TIP3 H1 8699 6.020 1.507 13.130 -0.2245 0.1226 0.8106 +66212TIP3 H2 8700 5.967 1.378 13.071 0.0408 1.1136 -1.7042 +66213TIP3 OH2 8701 0.881 9.455 8.883 0.1004 -0.0392 0.1010 +66213TIP3 H1 8702 0.897 9.409 8.801 -0.7634 -0.9836 0.4356 +66213TIP3 H2 8703 0.966 9.494 8.906 1.2458 -2.5430 0.4358 +66214TIP3 OH2 8704 9.545 6.037 13.558 -0.5284 0.3190 -0.4074 +66214TIP3 H1 8705 9.456 6.055 13.590 -0.8714 -0.9450 -0.5887 +66214TIP3 H2 8706 9.549 5.942 13.550 1.2461 0.2539 0.7105 +66215TIP3 OH2 8707 1.818 10.891 10.008 0.3892 0.4284 0.0872 +66215TIP3 H1 8708 1.902 10.922 10.041 0.5443 -0.5999 0.7073 +66215TIP3 H2 8709 1.806 10.806 10.049 -0.0008 -0.3565 -1.5620 +66216TIP3 OH2 8710 3.997 8.836 14.821 0.1938 0.1303 0.3531 +66216TIP3 H1 8711 4.011 8.901 14.753 2.9813 0.0960 0.7743 +66216TIP3 H2 8712 3.992 8.753 14.774 -2.1375 0.4451 -0.0771 +66217TIP3 OH2 8713 11.546 0.293 14.763 -0.0578 0.4825 0.2529 +66217TIP3 H1 8714 11.549 0.245 14.680 0.8137 0.3992 0.3183 +66217TIP3 H2 8715 11.453 0.298 14.785 -0.2155 -0.5469 -0.1176 +66218TIP3 OH2 8716 3.767 10.723 13.484 -0.3477 -0.4311 -0.0081 +66218TIP3 H1 8717 3.672 10.714 13.479 -0.2638 -1.3773 -0.2122 +66218TIP3 H2 8718 3.788 10.701 13.575 -0.3914 0.6199 0.2677 +66219TIP3 OH2 8719 3.657 6.768 11.016 0.6653 0.6100 0.0333 +66219TIP3 H1 8720 3.720 6.759 10.944 0.9072 -0.2707 0.3498 +66219TIP3 H2 8721 3.682 6.701 11.079 -2.7912 -2.3926 -1.4552 +66220TIP3 OH2 8722 4.024 11.487 9.875 0.4486 0.8091 -0.0433 +66220TIP3 H1 8723 3.932 11.512 9.890 -0.8327 -2.1709 -1.9383 +66220TIP3 H2 8724 4.058 11.556 9.818 -1.4050 0.8151 -1.2364 +66221TIP3 OH2 8725 4.285 6.690 14.382 0.6102 -0.5820 0.0165 +66221TIP3 H1 8726 4.318 6.691 14.472 -1.7477 0.7408 0.9685 +66221TIP3 H2 8727 4.214 6.625 14.384 -0.2176 0.2778 -0.5529 +66222TIP3 OH2 8728 10.659 2.297 8.924 -0.2331 -0.1835 0.2695 +66222TIP3 H1 8729 10.751 2.283 8.903 -0.0536 -0.4916 1.2335 +66222TIP3 H2 8730 10.612 2.235 8.867 0.1267 0.1581 -0.4132 +66223TIP3 OH2 8731 0.285 7.787 14.115 -0.7645 0.0257 0.2445 +66223TIP3 H1 8732 0.312 7.863 14.063 -0.5588 -0.4662 -0.3741 +66223TIP3 H2 8733 0.343 7.789 14.191 1.2581 -1.1305 -1.1632 +66224TIP3 OH2 8734 3.845 8.483 10.835 0.0328 -0.1059 0.5729 +66224TIP3 H1 8735 3.914 8.418 10.825 0.0274 0.1407 -1.4591 +66224TIP3 H2 8736 3.772 8.435 10.872 -0.3748 -1.6088 -1.9734 +66225TIP3 OH2 8737 7.877 6.675 14.053 -0.2402 -0.4577 0.3601 +66225TIP3 H1 8738 7.900 6.582 14.053 0.0782 -0.4000 -0.9397 +66225TIP3 H2 8739 7.961 6.721 14.046 -0.5002 -0.1680 -1.5160 +66226TIP3 OH2 8740 3.119 3.899 12.343 0.2643 0.0294 0.0292 +66226TIP3 H1 8741 3.052 3.967 12.348 -0.7806 -1.0487 1.7581 +66226TIP3 H2 8742 3.082 3.834 12.284 0.9925 0.6188 -1.1223 +66227TIP3 OH2 8743 5.861 10.851 13.590 0.4943 -0.3317 0.0162 +66227TIP3 H1 8744 5.902 10.930 13.553 0.9906 -0.7274 -0.2980 +66227TIP3 H2 8745 5.807 10.817 13.519 -0.4655 0.2401 0.4622 +66228TIP3 OH2 8746 0.186 0.727 12.898 -0.0515 -0.0962 0.0458 +66228TIP3 H1 8747 0.172 0.644 12.852 -0.5623 0.4788 -0.8547 +66228TIP3 H2 8748 0.232 0.702 12.978 -2.6181 -1.5823 1.1655 +66229TIP3 OH2 8749 2.064 1.695 13.671 0.0595 -0.4048 0.0222 +66229TIP3 H1 8750 2.067 1.604 13.641 0.0367 -0.3219 -0.2309 +66229TIP3 H2 8751 2.107 1.693 13.756 1.8066 -0.3247 -0.8118 +66230TIP3 OH2 8752 4.262 0.118 10.096 -0.0194 -0.1920 -0.1849 +66230TIP3 H1 8753 4.213 0.058 10.152 0.1600 0.3256 0.5446 +66230TIP3 H2 8754 4.214 0.201 10.102 0.3672 0.0414 -0.2804 +66231TIP3 OH2 8755 9.534 4.337 10.726 -0.2062 -0.3965 -0.5771 +66231TIP3 H1 8756 9.470 4.402 10.695 0.9292 0.8958 -0.2932 +66231TIP3 H2 8757 9.550 4.282 10.650 -0.9551 -0.1613 -0.9198 +66232TIP3 OH2 8758 2.744 6.262 15.534 0.0587 -0.5647 -0.1206 +66232TIP3 H1 8759 2.785 6.204 15.598 -0.1466 -1.6713 -0.9560 +66232TIP3 H2 8760 2.797 6.252 15.455 0.3969 0.8917 -0.1226 +66233TIP3 OH2 8761 9.321 9.488 9.864 -0.1937 0.0491 -0.0083 +66233TIP3 H1 8762 9.248 9.439 9.825 0.4402 -1.0204 0.1015 +66233TIP3 H2 8763 9.315 9.575 9.826 -0.2724 -0.6320 -1.6361 +66234TIP3 OH2 8764 1.885 4.863 13.233 0.0644 0.4097 -0.2471 +66234TIP3 H1 8765 1.834 4.936 13.195 0.3401 1.7055 1.7385 +66234TIP3 H2 8766 1.960 4.905 13.273 1.2172 -1.2078 -0.6175 +66235TIP3 OH2 8767 6.451 1.937 14.810 -0.0856 -0.2726 -0.0227 +66235TIP3 H1 8768 6.425 1.964 14.722 0.1173 0.5433 0.1573 +66235TIP3 H2 8769 6.509 1.862 14.796 -1.3507 -1.2018 -0.4959 +66236TIP3 OH2 8770 3.696 8.770 13.969 -0.3121 0.0367 -0.0217 +66236TIP3 H1 8771 3.678 8.809 13.883 -0.0586 1.0169 0.3607 +66236TIP3 H2 8772 3.627 8.804 14.026 0.5382 0.8056 0.5703 +66237TIP3 OH2 8773 10.252 2.545 14.791 0.7079 0.2606 0.1174 +66237TIP3 H1 8774 10.298 2.613 14.840 0.3370 0.5691 0.0429 +66237TIP3 H2 8775 10.319 2.480 14.770 1.3719 1.3098 -1.0904 +66238TIP3 OH2 8776 9.315 10.033 10.166 0.1996 0.2690 0.1441 +66238TIP3 H1 8777 9.401 10.076 10.158 0.0714 0.7172 0.9806 +66238TIP3 H2 8778 9.255 10.104 10.189 -0.1364 -0.2564 0.9371 +66239TIP3 OH2 8779 1.530 10.275 13.396 -0.1980 0.1344 0.3128 +66239TIP3 H1 8780 1.542 10.254 13.488 1.5190 0.5229 0.2168 +66239TIP3 H2 8781 1.515 10.369 13.394 -1.8521 -0.1045 0.2905 +66240TIP3 OH2 8782 7.173 3.777 13.841 -0.1044 -0.3549 -0.2668 +66240TIP3 H1 8783 7.234 3.839 13.881 0.8814 -0.1080 -2.0248 +66240TIP3 H2 8784 7.091 3.825 13.834 0.1769 0.1643 -0.0737 +66241TIP3 OH2 8785 9.114 11.467 14.624 0.3414 0.4918 1.1348 +66241TIP3 H1 8786 9.208 11.453 14.634 0.5495 -0.6554 -1.5196 +66241TIP3 H2 8787 9.105 11.561 14.610 1.4363 0.3424 -0.9388 +66242TIP3 OH2 8788 7.634 9.817 13.652 0.3019 0.3771 -0.4374 +66242TIP3 H1 8789 7.679 9.844 13.732 -0.6977 -1.1134 0.6821 +66242TIP3 H2 8790 7.568 9.885 13.638 2.2230 2.1098 -1.6003 +66243TIP3 OH2 8791 11.541 3.108 13.715 0.1184 0.5761 -0.7871 +66243TIP3 H1 8792 11.607 3.085 13.781 1.0073 -0.3969 -1.9634 +66243TIP3 H2 8793 11.582 3.086 13.632 -1.6405 0.1457 -1.5807 +66244TIP3 OH2 8794 5.367 9.604 10.781 -0.2897 -0.2392 0.4383 +66244TIP3 H1 8795 5.375 9.608 10.876 2.1324 -0.8312 0.3077 +66244TIP3 H2 8796 5.319 9.684 10.758 -1.5617 -0.4454 2.1732 +66245TIP3 OH2 8797 1.241 11.140 9.675 -0.4020 0.4515 0.3368 +66245TIP3 H1 8798 1.173 11.193 9.716 0.5215 0.1686 2.3693 +66245TIP3 H2 8799 1.322 11.189 9.688 0.6174 -1.6299 2.9967 +66246TIP3 OH2 8800 0.493 1.752 13.014 -0.1111 0.1455 -0.9464 +66246TIP3 H1 8801 0.417 1.772 12.960 -0.1925 0.3001 -0.7760 +66246TIP3 H2 8802 0.526 1.669 12.980 -0.7356 -0.2486 -0.6155 +66247TIP3 OH2 8803 6.344 8.824 9.506 0.5935 -0.9377 0.2192 +66247TIP3 H1 8804 6.270 8.793 9.454 2.2165 -3.4928 -0.7825 +66247TIP3 H2 8805 6.402 8.865 9.442 -0.6163 2.7698 1.2501 +66248TIP3 OH2 8806 8.916 4.360 13.038 -0.1386 0.6345 -0.3175 +66248TIP3 H1 8807 8.960 4.380 13.120 -0.2348 -1.1835 0.2302 +66248TIP3 H2 8808 8.862 4.283 13.058 0.0204 -0.0008 -2.1426 +66249TIP3 OH2 8809 9.621 4.438 11.215 -0.1299 0.9382 -0.3286 +66249TIP3 H1 8810 9.583 4.468 11.133 0.1352 -0.4732 -1.0097 +66249TIP3 H2 8811 9.675 4.363 11.190 1.0625 1.3229 0.9550 +66250TIP3 OH2 8812 5.675 6.184 11.384 0.0411 0.2902 -0.2104 +66250TIP3 H1 8813 5.619 6.107 11.393 1.7081 -1.0147 -0.4219 +66250TIP3 H2 8814 5.764 6.150 11.397 0.7610 2.3643 0.6249 +66251TIP3 OH2 8815 2.771 5.366 12.618 0.1768 0.1926 -0.0887 +66251TIP3 H1 8816 2.749 5.423 12.544 -0.8575 -0.2781 -0.1639 +66251TIP3 H2 8817 2.700 5.302 12.620 1.1238 -0.8617 0.2362 +66252TIP3 OH2 8818 1.810 5.743 9.033 -0.1662 -0.4646 0.1340 +66252TIP3 H1 8819 1.797 5.667 8.977 0.2317 -0.7700 0.4535 +66252TIP3 H2 8820 1.788 5.713 9.121 0.6289 -0.4091 0.3649 +66253TIP3 OH2 8821 3.864 11.164 13.058 0.3332 0.0271 -0.6832 +66253TIP3 H1 8822 3.802 11.092 13.071 0.7375 -0.6441 -2.2121 +66253TIP3 H2 8823 3.939 11.143 13.113 0.5824 -0.9198 -1.3606 +66254TIP3 OH2 8824 6.320 2.387 10.783 0.6445 -0.1605 0.5629 +66254TIP3 H1 8825 6.375 2.324 10.830 -0.0192 -2.0069 -1.0013 +66254TIP3 H2 8826 6.358 2.390 10.695 -2.0483 -2.0646 -0.8119 +66255TIP3 OH2 8827 7.080 9.676 10.166 -0.3248 -0.0077 0.6506 +66255TIP3 H1 8828 7.123 9.745 10.115 -1.1396 0.0390 0.0174 +66255TIP3 H2 8829 7.152 9.618 10.192 0.4795 1.3979 1.7591 +66256TIP3 OH2 8830 4.790 4.999 11.814 -0.0213 -0.0660 -0.3887 +66256TIP3 H1 8831 4.732 4.999 11.738 1.3627 -1.1081 -1.5067 +66256TIP3 H2 8832 4.747 5.057 11.877 -0.8325 1.4649 -2.2381 +66257TIP3 OH2 8833 11.166 7.235 10.156 -0.4403 -0.4012 -0.2022 +66257TIP3 H1 8834 11.229 7.303 10.134 0.0334 -1.4002 -2.1020 +66257TIP3 H2 8835 11.125 7.266 10.237 0.5558 1.5749 -0.3967 +66258TIP3 OH2 8836 1.365 8.016 13.285 -0.7399 -0.5461 0.3361 +66258TIP3 H1 8837 1.459 8.011 13.268 -0.7665 -1.1339 0.3532 +66258TIP3 H2 8838 1.338 8.097 13.241 -0.6106 -1.4851 -1.5988 +66259TIP3 OH2 8839 3.388 4.950 8.983 0.0434 -0.2431 -0.0451 +66259TIP3 H1 8840 3.314 4.952 9.043 -1.0412 0.7638 -1.3503 +66259TIP3 H2 8841 3.408 5.043 8.967 0.6340 -0.5015 -0.8515 +66260TIP3 OH2 8842 8.849 7.602 14.055 0.0309 0.0269 0.3558 +66260TIP3 H1 8843 8.766 7.563 14.082 0.3571 -0.1189 1.1519 +66260TIP3 H2 8844 8.904 7.528 14.032 -0.1732 0.1388 -0.5584 +66261TIP3 OH2 8845 4.377 4.634 9.805 0.7436 -0.0929 0.6832 +66261TIP3 H1 8846 4.462 4.592 9.792 0.7659 0.0730 0.2833 +66261TIP3 H2 8847 4.339 4.640 9.718 0.1169 -0.5900 0.9127 +66262TIP3 OH2 8848 2.054 3.453 14.154 1.0940 0.6134 0.1921 +66262TIP3 H1 8849 1.994 3.478 14.083 -1.0519 -0.3176 1.5772 +66262TIP3 H2 8850 2.120 3.523 14.155 0.0187 1.7207 -1.3906 +66263TIP3 OH2 8851 9.317 7.791 13.549 0.3915 0.2286 0.4075 +66263TIP3 H1 8852 9.377 7.734 13.501 0.5836 1.4923 -0.9221 +66263TIP3 H2 8853 9.373 7.857 13.588 0.0133 0.5051 0.4863 +66264TIP3 OH2 8854 5.274 0.715 10.623 -0.2670 0.3830 -0.0360 +66264TIP3 H1 8855 5.354 0.690 10.577 -0.0936 -2.3828 1.5186 +66264TIP3 H2 8856 5.255 0.804 10.593 2.8325 0.7806 -1.1750 +66265TIP3 OH2 8857 8.918 7.127 13.770 -0.2534 -0.2901 -0.0393 +66265TIP3 H1 8858 8.834 7.172 13.783 -0.0326 0.0093 0.3518 +66265TIP3 H2 8859 8.978 7.170 13.830 -0.4021 -2.1160 1.5196 +66266TIP3 OH2 8860 2.936 6.947 14.320 0.5335 0.1238 -0.3131 +66266TIP3 H1 8861 2.976 6.982 14.240 2.1862 1.4705 1.0425 +66266TIP3 H2 8862 2.844 6.971 14.313 0.3159 -1.0560 -2.4463 +66267TIP3 OH2 8863 10.906 7.011 9.511 0.2486 -0.6035 0.3046 +66267TIP3 H1 8864 10.857 7.089 9.536 -0.7247 -0.9706 -0.4021 +66267TIP3 H2 8865 10.992 7.044 9.486 0.0133 0.1837 0.5043 +66268TIP3 OH2 8866 8.407 1.077 10.140 -0.2507 0.1044 0.1024 +66268TIP3 H1 8867 8.383 1.015 10.209 -1.5376 0.3051 -0.1341 +66268TIP3 H2 8868 8.357 1.048 10.064 0.5875 0.3210 -0.5445 +66269TIP3 OH2 8869 1.380 10.446 12.141 -0.2737 0.3958 -0.1786 +66269TIP3 H1 8870 1.430 10.421 12.064 0.8918 2.1481 -0.0573 +66269TIP3 H2 8871 1.292 10.461 12.109 -0.4786 -1.5398 -0.6262 +66270TIP3 OH2 8872 2.002 9.643 8.189 0.7607 -0.3852 0.4525 +66270TIP3 H1 8873 2.016 9.678 8.277 -0.7673 -0.2822 0.6769 +66270TIP3 H2 8874 2.007 9.548 8.200 0.8356 -0.3642 0.6066 +66271TIP3 OH2 8875 6.758 10.950 13.689 0.5067 0.0872 0.2947 +66271TIP3 H1 8876 6.763 11.008 13.612 2.2364 0.4679 0.6543 +66271TIP3 H2 8877 6.839 10.967 13.737 -1.2648 1.1807 3.1843 +66272TIP3 OH2 8878 2.028 8.403 12.977 0.6254 -0.3507 0.2741 +66272TIP3 H1 8879 2.063 8.445 12.899 0.7503 0.7291 0.8905 +66272TIP3 H2 8880 1.947 8.451 12.997 -0.5465 -1.9594 -0.3744 +66273TIP3 OH2 8881 4.425 6.266 8.787 -0.0628 -0.3866 0.5297 +66273TIP3 H1 8882 4.450 6.354 8.817 -0.4661 -0.3521 0.7697 +66273TIP3 H2 8883 4.339 6.251 8.825 -2.0127 0.8299 -2.9573 +66274TIP3 OH2 8884 4.828 1.329 7.379 -0.1954 0.7148 -0.1323 +66274TIP3 H1 8885 4.915 1.355 7.346 0.6504 -1.2235 0.4430 +66274TIP3 H2 8886 4.781 1.300 7.301 0.0637 0.7617 -0.3089 +66275TIP3 OH2 8887 6.444 4.407 15.030 -0.2497 0.4756 -0.2009 +66275TIP3 H1 8888 6.436 4.481 15.090 1.5038 0.7527 -0.2590 +66275TIP3 H2 8889 6.480 4.337 15.084 -0.3343 0.1794 -0.5302 +66276TIP3 OH2 8890 8.752 8.159 7.956 0.8528 -0.1162 -0.0640 +66276TIP3 H1 8891 8.779 8.068 7.946 2.7403 0.5026 -1.1363 +66276TIP3 H2 8892 8.800 8.206 7.888 -0.6161 1.5930 0.0077 +66277TIP3 OH2 8893 5.881 1.548 11.060 0.3068 0.3226 -0.2672 +66277TIP3 H1 8894 5.893 1.640 11.040 0.1753 -0.0189 -2.0983 +66277TIP3 H2 8895 5.889 1.504 10.975 0.1558 -1.3231 0.5377 +66278TIP3 OH2 8896 2.034 8.180 8.965 -0.2486 0.0721 -0.6072 +66278TIP3 H1 8897 2.053 8.151 8.876 -0.1093 -1.4620 -0.0966 +66278TIP3 H2 8898 1.954 8.133 8.989 0.1282 -0.0922 0.3412 +66279TIP3 OH2 8899 3.512 8.809 13.656 0.8961 0.0611 0.4848 +66279TIP3 H1 8900 3.605 8.800 13.638 0.7148 -2.1116 0.4095 +66279TIP3 H2 8901 3.469 8.765 13.583 -0.1875 0.5423 0.8101 +66280TIP3 OH2 8902 0.896 10.334 13.476 0.1175 -0.4606 -0.1025 +66280TIP3 H1 8903 0.807 10.345 13.510 -0.1325 -1.0481 -0.5583 +66280TIP3 H2 8904 0.951 10.327 13.555 0.0568 1.9558 0.2222 +66281TIP3 OH2 8905 1.195 8.899 9.596 -0.0984 0.2427 0.0346 +66281TIP3 H1 8906 1.221 8.991 9.591 1.4268 -0.2225 -1.2278 +66281TIP3 H2 8907 1.223 8.871 9.683 -2.4903 1.4557 1.3077 +66282TIP3 OH2 8908 8.585 5.194 11.175 -0.3056 -0.1360 -0.0340 +66282TIP3 H1 8909 8.678 5.200 11.198 -0.6400 0.5238 1.2799 +66282TIP3 H2 8910 8.563 5.102 11.183 0.4895 -0.4813 -1.5152 +66283TIP3 OH2 8911 4.157 6.887 10.287 -0.0842 0.0356 -0.1879 +66283TIP3 H1 8912 4.144 6.981 10.296 0.6995 0.2845 -1.4126 +66283TIP3 H2 8913 4.096 6.862 10.217 0.8524 -0.0589 -0.9887 +66284TIP3 OH2 8914 1.095 10.702 12.848 0.0876 -0.3506 -0.3387 +66284TIP3 H1 8915 1.130 10.616 12.874 0.8493 0.1165 0.2312 +66284TIP3 H2 8916 1.162 10.764 12.878 -0.8545 0.5067 0.0151 +66285TIP3 OH2 8917 10.438 2.398 10.004 0.1996 0.0236 -0.5184 +66285TIP3 H1 8918 10.467 2.327 10.062 -1.4754 0.0566 0.4036 +66285TIP3 H2 8919 10.434 2.475 10.060 -2.9855 -0.2699 -0.1705 +66286TIP3 OH2 8920 0.910 1.559 10.548 -0.5543 0.0178 -0.6679 +66286TIP3 H1 8921 0.878 1.592 10.464 1.4960 2.7645 -0.5161 +66286TIP3 H2 8922 0.897 1.631 10.609 2.9544 0.2226 0.0429 +66287TIP3 OH2 8923 10.157 0.913 10.043 0.0590 -0.0717 -0.0397 +66287TIP3 H1 8924 10.159 0.849 10.114 1.4649 0.6868 0.6412 +66287TIP3 H2 8925 10.218 0.880 9.978 1.4575 0.9465 0.6975 +66288TIP3 OH2 8926 4.213 7.410 14.363 -0.3069 0.1840 -0.2603 +66288TIP3 H1 8927 4.165 7.490 14.342 0.2422 0.5144 -0.2672 +66288TIP3 H2 8928 4.230 7.369 14.278 -0.3708 0.1894 -0.2755 +66289TIP3 OH2 8929 9.616 1.565 11.752 0.4272 -0.7095 -0.3110 +66289TIP3 H1 8930 9.702 1.609 11.756 1.1607 -1.8952 -1.9305 +66289TIP3 H2 8931 9.557 1.632 11.717 0.4464 0.3816 1.5787 +66290TIP3 OH2 8932 5.897 1.191 14.110 0.5522 0.7777 -0.1824 +66290TIP3 H1 8933 5.991 1.207 14.121 0.3058 2.2598 -0.0977 +66290TIP3 H2 8934 5.873 1.241 14.032 -0.2389 0.6924 0.0030 +66291TIP3 OH2 8935 7.923 8.081 14.503 0.1415 -0.2141 -0.1214 +66291TIP3 H1 8936 7.845 8.133 14.520 0.7887 0.5888 0.4668 +66291TIP3 H2 8937 7.992 8.122 14.555 1.0420 -0.6931 -0.8914 +66292TIP3 OH2 8938 2.342 5.265 10.575 0.2175 0.0533 0.0248 +66292TIP3 H1 8939 2.372 5.234 10.490 2.4470 1.2104 0.3239 +66292TIP3 H2 8940 2.345 5.360 10.569 -0.7706 0.1652 1.0180 +66293TIP3 OH2 8941 4.635 9.520 10.193 0.6584 0.2214 0.2534 +66293TIP3 H1 8942 4.605 9.554 10.277 0.6767 0.2919 0.2307 +66293TIP3 H2 8943 4.647 9.426 10.209 -2.2040 -0.3535 -0.4594 +66294TIP3 OH2 8944 6.211 6.810 10.767 0.5585 -0.4829 0.7241 +66294TIP3 H1 8945 6.119 6.790 10.751 0.0824 0.0062 2.6276 +66294TIP3 H2 8946 6.259 6.735 10.730 -0.6376 -1.1169 0.4193 +66295TIP3 OH2 8947 6.645 10.815 7.477 0.0731 -0.2516 -0.1899 +66295TIP3 H1 8948 6.632 10.893 7.422 0.0674 -0.6249 -0.7231 +66295TIP3 H2 8949 6.556 10.781 7.491 -0.0479 0.5474 1.1011 +66296TIP3 OH2 8950 4.020 6.990 13.457 -0.0290 0.4701 0.1629 +66296TIP3 H1 8951 4.081 6.995 13.530 -1.6055 -0.6942 1.6463 +66296TIP3 H2 8952 4.033 6.902 13.421 1.6776 1.4769 -1.9124 +66297TIP3 OH2 8953 4.946 6.328 13.919 0.3448 0.7563 0.6251 +66297TIP3 H1 8954 4.977 6.402 13.971 -1.0432 2.0286 -0.2790 +66297TIP3 H2 8955 4.963 6.353 13.829 -2.6183 1.2862 0.1092 +66298TIP3 OH2 8956 4.247 3.058 14.055 0.2729 0.0843 0.3064 +66298TIP3 H1 8957 4.234 3.080 14.147 0.8434 -1.2658 0.7219 +66298TIP3 H2 8958 4.162 3.075 14.014 0.2029 1.3258 0.9337 +66299TIP3 OH2 8959 8.135 2.587 12.197 -0.1390 -0.3671 -0.2110 +66299TIP3 H1 8960 8.075 2.522 12.232 -1.2782 0.7711 0.0337 +66299TIP3 H2 8961 8.222 2.557 12.225 -0.8383 -0.5097 2.0261 +66300TIP3 OH2 8962 2.007 10.212 8.925 0.9158 -0.3409 0.0664 +66300TIP3 H1 8963 2.011 10.307 8.912 0.4638 -0.5748 -2.0991 +66300TIP3 H2 8964 2.032 10.175 8.841 -1.4812 -2.1140 0.0298 +66301TIP3 OH2 8965 7.137 6.387 13.208 0.0803 0.4694 0.2401 +66301TIP3 H1 8966 7.114 6.474 13.177 -1.0647 -0.5258 -1.8800 +66301TIP3 H2 8967 7.087 6.327 13.153 3.9371 -1.7149 -1.3145 +66302TIP3 OH2 8968 5.443 11.243 14.209 -0.8095 0.3452 -0.5599 +66302TIP3 H1 8969 5.386 11.280 14.141 -1.0088 -1.3882 -1.3986 +66302TIP3 H2 8970 5.531 11.248 14.171 -0.3589 2.7544 0.6160 +66303TIP3 OH2 8971 1.354 7.338 11.741 -0.0368 0.3189 0.3593 +66303TIP3 H1 8972 1.282 7.365 11.798 -1.2174 -0.7146 -0.5716 +66303TIP3 H2 8973 1.390 7.260 11.784 1.9785 2.0189 1.9348 +66304TIP3 OH2 8974 8.755 0.387 13.709 -0.3583 -0.3283 0.2426 +66304TIP3 H1 8975 8.845 0.397 13.738 0.1392 1.0640 -1.6237 +66304TIP3 H2 8976 8.753 0.302 13.665 -0.2840 -0.8871 1.2766 +66305TIP3 OH2 8977 8.070 2.661 9.895 0.2820 0.4437 0.2825 +66305TIP3 H1 8978 8.146 2.659 9.837 -0.8788 -1.3525 -1.2663 +66305TIP3 H2 8979 8.098 2.611 9.972 0.5405 -0.6329 -0.4857 +66306TIP3 OH2 8980 8.597 8.905 11.288 0.0853 -0.1122 0.4186 +66306TIP3 H1 8981 8.610 8.864 11.203 0.0777 1.5773 -0.4422 +66306TIP3 H2 8982 8.685 8.932 11.316 0.0611 -0.4657 0.8533 +66307TIP3 OH2 8983 5.951 6.782 9.407 0.2088 -0.2951 0.5003 +66307TIP3 H1 8984 5.960 6.700 9.456 0.1969 0.1030 1.1720 +66307TIP3 H2 8985 5.869 6.772 9.358 1.5765 -1.8697 -1.7016 +66308TIP3 OH2 8986 2.439 0.420 11.786 0.3273 -0.5899 -0.0565 +66308TIP3 H1 8987 2.393 0.499 11.759 -2.1076 -2.1007 -0.6507 +66308TIP3 H2 8988 2.398 0.395 11.869 0.1831 -1.8447 -0.4781 +66309TIP3 OH2 8989 3.665 8.595 15.696 -0.3686 0.3859 0.0152 +66309TIP3 H1 8990 3.581 8.593 15.650 -0.8301 -1.3515 0.8374 +66309TIP3 H2 8991 3.697 8.684 15.684 -2.0370 0.9129 -0.8411 +66310TIP3 OH2 8992 6.267 6.458 14.783 0.1102 -0.0662 -0.1562 +66310TIP3 H1 8993 6.215 6.528 14.744 0.9665 0.1954 -0.8645 +66310TIP3 H2 8994 6.261 6.386 14.720 1.9765 0.5591 -1.1337 +66311TIP3 OH2 8995 9.006 4.591 14.588 -0.0939 -0.1926 0.2319 +66311TIP3 H1 8996 9.001 4.648 14.666 -0.2792 -2.8252 2.2996 +66311TIP3 H2 8997 9.096 4.600 14.558 0.8933 -1.2656 2.5983 +66312TIP3 OH2 8998 9.923 11.493 9.660 -0.1201 0.3410 -0.1594 +66312TIP3 H1 8999 9.986 11.525 9.595 0.3064 -0.4787 -0.1721 +66312TIP3 H2 9000 9.975 11.485 9.741 -0.2212 -0.2853 -0.1540 +66313TIP3 OH2 9001 0.241 2.503 12.869 -0.6146 -0.5897 0.9833 +66313TIP3 H1 9002 0.175 2.501 12.939 -0.3052 -1.6128 1.2627 +66313TIP3 H2 9003 0.322 2.474 12.912 -0.0541 0.3067 0.5590 +66314TIP3 OH2 9004 1.552 8.842 12.320 -0.0513 0.3790 0.2483 +66314TIP3 H1 9005 1.548 8.896 12.242 -1.3425 0.5600 0.4225 +66314TIP3 H2 9006 1.643 8.812 12.324 0.0291 0.3320 -1.3329 +66315TIP3 OH2 9007 1.536 0.676 12.583 0.3432 -0.6264 -0.5069 +66315TIP3 H1 9008 1.446 0.708 12.596 0.4510 -0.1176 -0.9620 +66315TIP3 H2 9009 1.528 0.581 12.584 0.2409 -0.6915 2.5343 +66316TIP3 OH2 9010 6.632 2.836 14.037 -0.4283 -0.7139 -0.2860 +66316TIP3 H1 9011 6.601 2.893 14.107 -1.8903 -1.2007 -0.5073 +66316TIP3 H2 9012 6.583 2.863 13.960 0.6684 -0.6474 -0.9854 +66317TIP3 OH2 9013 3.809 0.302 15.315 0.1798 -1.1953 0.2598 +66317TIP3 H1 9014 3.780 0.321 15.405 -0.0915 0.2289 -0.0957 +66317TIP3 H2 9015 3.895 0.262 15.325 -0.1524 -1.7040 1.1805 +66318TIP3 OH2 9016 3.573 0.903 10.861 0.2285 0.0924 0.3384 +66318TIP3 H1 9017 3.580 0.842 10.788 -0.0627 0.0398 0.3519 +66318TIP3 H2 9018 3.507 0.863 10.919 -1.3727 1.3309 -0.5560 +66319TIP3 OH2 9019 5.330 9.128 9.548 0.3802 -0.2011 1.0581 +66319TIP3 H1 9020 5.276 9.199 9.512 2.0913 0.7954 0.3301 +66319TIP3 H2 9021 5.366 9.164 9.629 1.7217 0.0210 0.3909 +66320TIP3 OH2 9022 3.867 6.824 14.635 0.0430 -0.4011 -0.3243 +66320TIP3 H1 9023 3.921 6.843 14.558 -0.3549 0.2295 -0.4602 +66320TIP3 H2 9024 3.790 6.780 14.600 1.0638 -2.5795 0.0193 +66321TIP3 OH2 9025 1.327 6.677 13.939 -0.0744 -0.0858 -0.1142 +66321TIP3 H1 9026 1.252 6.732 13.963 -1.7351 -2.5507 0.7001 +66321TIP3 H2 9027 1.346 6.702 13.848 -2.9054 -0.3856 -0.8889 +66322TIP3 OH2 9028 11.042 0.320 10.963 0.1510 -0.6124 -0.3206 +66322TIP3 H1 9029 10.997 0.254 10.909 -1.4151 0.6767 -0.6566 +66322TIP3 H2 9030 11.036 0.286 11.052 -1.0159 -0.7404 -0.4384 +66323TIP3 OH2 9031 7.244 7.290 12.721 0.0832 -0.5631 -0.5954 +66323TIP3 H1 9032 7.173 7.250 12.772 -0.4500 3.1152 1.8945 +66323TIP3 H2 9033 7.323 7.267 12.769 0.1882 -1.4374 -1.1636 +66324TIP3 OH2 9034 1.120 5.857 10.186 -0.9819 0.1607 -0.2681 +66324TIP3 H1 9035 1.174 5.854 10.107 -1.0753 0.2045 -0.3331 +66324TIP3 H2 9036 1.030 5.863 10.153 -0.9331 1.8429 -0.1540 +66325TIP3 OH2 9037 7.598 2.246 12.302 -0.2664 -0.2196 -0.5022 +66325TIP3 H1 9038 7.573 2.242 12.394 1.1215 2.5575 0.0995 +66325TIP3 H2 9039 7.556 2.326 12.269 1.7609 0.5836 -1.3522 +66326TIP3 OH2 9040 6.631 10.582 10.706 0.4183 -0.2531 -0.1190 +66326TIP3 H1 9041 6.567 10.535 10.760 1.2111 -0.5474 0.5834 +66326TIP3 H2 9042 6.578 10.640 10.652 -0.3589 0.9226 1.8162 +66327TIP3 OH2 9043 5.964 4.853 12.283 0.2919 0.4033 0.3072 +66327TIP3 H1 9044 6.054 4.853 12.316 0.2104 -0.4322 0.5593 +66327TIP3 H2 9045 5.910 4.855 12.362 0.0949 -1.6363 0.2656 +66328TIP3 OH2 9046 4.791 7.110 12.522 0.0722 -0.1563 -0.0839 +66328TIP3 H1 9047 4.721 7.046 12.533 1.3454 -1.3873 1.2272 +66328TIP3 H2 9048 4.827 7.091 12.435 -1.3094 0.6255 -0.8589 +66329TIP3 OH2 9049 8.228 8.232 9.359 0.0579 0.8404 -0.1381 +66329TIP3 H1 9050 8.191 8.171 9.294 1.2195 0.2729 -0.2980 +66329TIP3 H2 9051 8.183 8.315 9.342 0.1193 0.6275 -1.4856 +66330TIP3 OH2 9052 4.761 9.977 12.811 -0.1367 0.3162 0.1145 +66330TIP3 H1 9053 4.792 9.915 12.878 2.2308 1.1664 -0.1092 +66330TIP3 H2 9054 4.750 10.059 12.858 -0.9244 0.3236 -0.0727 +66331TIP3 OH2 9055 7.651 9.241 13.672 0.2988 0.0382 0.0732 +66331TIP3 H1 9056 7.694 9.189 13.740 -1.5910 0.0423 1.3396 +66331TIP3 H2 9057 7.571 9.193 13.651 -0.7466 1.6316 0.1944 +66332TIP3 OH2 9058 4.712 8.980 14.393 0.2329 -0.1273 -0.7536 +66332TIP3 H1 9059 4.683 8.910 14.335 1.2245 -0.7104 -0.5591 +66332TIP3 H2 9060 4.807 8.983 14.382 0.2571 0.8625 -0.3963 +66333TIP3 OH2 9061 3.171 10.340 13.557 0.0119 -0.0875 -0.4292 +66333TIP3 H1 9062 3.243 10.388 13.517 -0.8387 0.4766 -1.3063 +66333TIP3 H2 9063 3.168 10.257 13.510 -0.4461 0.2342 -0.9761 +66334TIP3 OH2 9064 5.144 7.646 9.387 0.1272 -0.6253 -0.3984 +66334TIP3 H1 9065 5.077 7.705 9.422 -1.0326 -2.3107 0.3365 +66334TIP3 H2 9066 5.186 7.697 9.317 -0.2059 1.3746 0.7581 +66335TIP3 OH2 9067 8.316 11.342 10.938 -0.3653 -0.2875 -0.4668 +66335TIP3 H1 9068 8.410 11.324 10.932 -0.1271 1.0636 -1.2125 +66335TIP3 H2 9069 8.283 11.278 11.001 0.9062 -1.3088 -0.8090 +66336TIP3 OH2 9070 0.221 9.404 11.696 0.3233 0.0220 0.1780 +66336TIP3 H1 9071 0.147 9.414 11.636 0.5888 1.7234 0.1063 +66336TIP3 H2 9072 0.183 9.362 11.774 -0.3728 -0.6065 -0.4859 +66337TIP3 OH2 9073 10.572 6.720 12.421 0.1729 0.3668 -0.0273 +66337TIP3 H1 9074 10.572 6.644 12.363 -1.4040 0.1653 0.1852 +66337TIP3 H2 9075 10.662 6.750 12.421 0.6346 -0.9222 -0.8850 +66338TIP3 OH2 9076 9.546 1.879 11.320 -0.0211 -0.1027 -0.5632 +66338TIP3 H1 9077 9.493 1.800 11.325 -0.4238 -0.0130 -2.5162 +66338TIP3 H2 9078 9.491 1.947 11.360 -0.3499 -0.4822 -0.3596 +66339TIP3 OH2 9079 10.246 2.285 7.949 -0.2626 0.8256 0.0174 +66339TIP3 H1 9080 10.291 2.201 7.954 0.5172 1.1697 -0.8526 +66339TIP3 H2 9081 10.156 2.263 7.925 -0.4620 0.1584 1.2942 +66340TIP3 OH2 9082 8.652 7.628 11.019 0.4896 0.0833 -0.4676 +66340TIP3 H1 9083 8.615 7.653 11.104 -1.4331 1.2606 -1.5984 +66340TIP3 H2 9084 8.747 7.639 11.031 0.5616 -2.2754 2.2759 +66341TIP3 OH2 9085 3.662 10.761 14.338 -0.5715 -0.0021 -0.5219 +66341TIP3 H1 9086 3.743 10.806 14.315 -0.9170 0.8411 -0.1183 +66341TIP3 H2 9087 3.598 10.791 14.273 -0.7800 0.0040 -0.3160 +66342TIP3 OH2 9088 5.865 4.009 12.276 -0.0224 0.2985 0.1947 +66342TIP3 H1 9089 5.906 3.925 12.299 -1.7399 -0.2130 1.6109 +66342TIP3 H2 9090 5.917 4.074 12.323 -0.2271 -0.2372 1.1978 +66343TIP3 OH2 9091 9.959 8.370 7.991 -0.0819 -0.3101 -0.0438 +66343TIP3 H1 9092 10.032 8.387 7.932 -1.4533 3.1325 -0.9735 +66343TIP3 H2 9093 9.994 8.391 8.078 0.5262 -0.4028 -0.2612 +66344TIP3 OH2 9094 1.899 6.323 12.207 0.3215 0.1089 0.1864 +66344TIP3 H1 9095 1.904 6.394 12.142 0.5355 -0.7607 -0.7730 +66344TIP3 H2 9096 1.825 6.346 12.262 -1.0124 -0.0231 -1.4735 +66345TIP3 OH2 9097 8.330 7.426 13.218 -0.1326 0.2837 -0.2340 +66345TIP3 H1 9098 8.287 7.450 13.136 2.5001 0.7833 -1.5761 +66345TIP3 H2 9099 8.271 7.457 13.286 -2.2085 0.2357 -1.9092 +66346TIP3 OH2 9100 6.432 2.295 12.321 0.8116 -0.3451 0.1545 +66346TIP3 H1 9101 6.516 2.321 12.360 0.3755 2.2210 -0.4405 +66346TIP3 H2 9102 6.376 2.275 12.396 1.0414 1.0328 0.7282 +66347TIP3 OH2 9103 3.046 2.992 13.864 0.0591 0.2150 0.0219 +66347TIP3 H1 9104 2.950 2.989 13.867 -0.0274 1.6076 -0.6186 +66347TIP3 H2 9105 3.067 3.018 13.775 0.9804 1.0750 0.4672 +66348TIP3 OH2 9106 8.096 5.447 13.480 -0.6304 -0.2257 -0.1099 +66348TIP3 H1 9107 8.061 5.392 13.410 -1.2095 0.3837 -0.3107 +66348TIP3 H2 9108 8.051 5.531 13.470 1.6916 1.0043 -1.0891 +66349TIP3 OH2 9109 9.033 11.432 15.127 0.8211 -0.0215 -0.2026 +66349TIP3 H1 9110 9.060 11.514 15.167 0.5496 -0.0060 -0.0471 +66349TIP3 H2 9111 9.103 11.370 15.148 -0.4529 -0.6911 2.4907 +66350TIP3 OH2 9112 4.313 3.362 14.515 -0.7387 -0.5060 -0.0076 +66350TIP3 H1 9113 4.384 3.349 14.578 -1.2341 -0.7516 0.5097 +66350TIP3 H2 9114 4.305 3.457 14.507 0.5123 -0.4798 -1.0657 +66351TIP3 OH2 9115 3.253 4.173 13.543 -0.0123 -0.5261 0.1084 +66351TIP3 H1 9116 3.214 4.123 13.615 2.3369 -2.2620 0.2693 +66351TIP3 H2 9117 3.345 4.149 13.544 0.4791 0.9551 -2.2518 +66352TIP3 OH2 9118 2.866 6.185 15.270 -0.1839 -0.4308 -1.6788 +66352TIP3 H1 9119 2.808 6.116 15.237 -2.0126 1.0832 -1.8144 +66352TIP3 H2 9120 2.854 6.258 15.209 0.2348 0.6635 -0.5066 +66353TIP3 OH2 9121 5.724 3.435 14.223 0.1552 -0.4901 0.0098 +66353TIP3 H1 9122 5.631 3.448 14.239 -0.1932 0.0473 -2.2036 +66353TIP3 H2 9123 5.751 3.508 14.168 1.5955 -1.2855 -0.4220 +66354TIP3 OH2 9124 11.150 5.205 12.230 0.0353 0.6891 0.2200 +66354TIP3 H1 9125 11.206 5.135 12.264 -0.7211 -0.0242 0.0302 +66354TIP3 H2 9126 11.178 5.216 12.139 -0.5828 -0.1489 -0.0812 +66355TIP3 OH2 9127 9.400 10.829 10.523 -0.0568 0.7865 0.9143 +66355TIP3 H1 9128 9.316 10.816 10.566 -0.8335 1.6265 -0.2773 +66355TIP3 H2 9129 9.431 10.741 10.502 -1.9365 0.5057 -0.9741 +66356TIP3 OH2 9130 6.998 4.779 12.268 -0.4369 -0.2891 0.3933 +66356TIP3 H1 9131 6.937 4.849 12.294 -0.3949 -0.0552 -0.1297 +66356TIP3 H2 9132 7.054 4.819 12.201 1.4041 0.0126 2.0280 +66357TIP3 OH2 9133 5.119 9.914 11.322 -0.2119 -0.1407 0.3091 +66357TIP3 H1 9134 5.080 9.897 11.408 2.0803 -1.7707 1.1305 +66357TIP3 H2 9135 5.163 9.832 11.300 -0.5939 0.3038 -2.3799 +66358TIP3 OH2 9136 8.511 7.297 13.355 0.5914 0.1841 0.2020 +66358TIP3 H1 9137 8.485 7.330 13.269 -1.8106 -0.0764 0.7675 +66358TIP3 H2 9138 8.480 7.364 13.416 2.6215 0.5602 0.9023 +66359TIP3 OH2 9139 2.010 1.029 10.884 0.1689 -0.3231 0.3066 +66359TIP3 H1 9140 2.057 1.009 10.965 -1.9974 -1.0516 1.4745 +66359TIP3 H2 9141 2.034 1.120 10.864 0.6476 -0.0824 1.8426 +66360TIP3 OH2 9142 3.682 8.321 11.450 0.5043 0.3225 -0.3211 +66360TIP3 H1 9143 3.633 8.288 11.374 -2.5631 1.7589 0.8637 +66360TIP3 H2 9144 3.714 8.407 11.423 -0.7985 0.9392 0.0442 +66361TIP3 OH2 9145 6.619 1.720 14.749 0.4071 -0.3406 -0.0330 +66361TIP3 H1 9146 6.565 1.643 14.734 0.5622 -0.5629 0.4969 +66361TIP3 H2 9147 6.702 1.684 14.782 0.0103 0.0892 1.5542 +66362TIP3 OH2 9148 10.765 8.829 8.460 0.2486 0.4925 0.3897 +66362TIP3 H1 9149 10.827 8.867 8.522 0.7946 -0.3370 0.3802 +66362TIP3 H2 9150 10.753 8.896 8.393 1.1907 0.6552 0.3662 +66363TIP3 OH2 9151 7.862 7.631 10.767 0.1314 0.2471 -0.1535 +66363TIP3 H1 9152 7.915 7.710 10.780 0.7586 -0.4745 2.1650 +66363TIP3 H2 9153 7.861 7.618 10.672 0.2188 2.8655 -0.5931 +66364TIP3 OH2 9154 6.864 7.451 11.186 -0.6075 -0.5307 -0.0111 +66364TIP3 H1 9155 6.792 7.397 11.219 0.9372 -1.2652 2.4028 +66364TIP3 H2 9156 6.937 7.389 11.175 0.1080 0.4387 -0.9353 +66365TIP3 OH2 9157 9.565 10.976 9.039 -0.1202 0.1380 0.2255 +66365TIP3 H1 9158 9.649 10.969 8.995 0.2727 -0.8585 1.0870 +66365TIP3 H2 9159 9.577 11.046 9.103 0.2377 -0.3358 0.6921 +66366TIP3 OH2 9160 5.502 5.255 12.904 -0.1115 -0.5824 -0.2800 +66366TIP3 H1 9161 5.576 5.207 12.868 -1.7100 -2.6137 -1.0330 +66366TIP3 H2 9162 5.435 5.188 12.920 -1.8644 1.1887 0.1958 +66367TIP3 OH2 9163 5.856 6.171 10.045 0.3511 0.0928 0.0042 +66367TIP3 H1 9164 5.936 6.127 10.020 -0.5134 -0.8913 -1.1524 +66367TIP3 H2 9165 5.872 6.264 10.027 1.0337 -0.1661 -0.7478 +66368TIP3 OH2 9166 1.140 6.457 12.561 0.1549 0.7228 -0.2653 +66368TIP3 H1 9167 1.119 6.550 12.561 -1.2665 0.4136 -0.4713 +66368TIP3 H2 9168 1.209 6.448 12.627 -0.5026 1.7363 0.5732 +66369TIP3 OH2 9169 11.211 1.221 11.982 0.1453 -0.3004 -0.4520 +66369TIP3 H1 9170 11.170 1.303 12.012 -0.3634 -0.1323 -1.5347 +66369TIP3 H2 9171 11.281 1.250 11.924 0.1084 -0.6269 -0.6612 +66370TIP3 OH2 9172 7.031 10.955 8.471 -0.3281 -0.0175 -0.3344 +66370TIP3 H1 9173 7.033 11.047 8.497 1.5891 0.2013 -1.0913 +66370TIP3 H2 9174 6.954 10.919 8.516 -3.1219 2.6523 -2.4750 +66371TIP3 OH2 9175 3.038 9.643 10.645 0.0551 -0.6328 -0.5939 +66371TIP3 H1 9176 3.113 9.597 10.606 -0.4442 -2.0376 0.0460 +66371TIP3 H2 9177 3.048 9.629 10.739 -1.3165 -1.3376 -0.5291 +66372TIP3 OH2 9178 1.080 3.592 13.907 -0.2139 -0.1117 -0.3830 +66372TIP3 H1 9179 1.018 3.623 13.841 -0.5827 -0.4273 -0.1884 +66372TIP3 H2 9180 1.026 3.545 13.971 0.0088 0.9221 0.6019 +66373TIP3 OH2 9181 2.426 7.069 14.410 0.1612 -0.0407 -0.1047 +66373TIP3 H1 9182 2.387 6.997 14.459 -0.3093 -0.6222 -1.3042 +66373TIP3 H2 9183 2.394 7.148 14.453 -0.4205 -0.5411 0.3854 +66374TIP3 OH2 9184 2.067 1.035 14.792 -0.2126 -0.4406 0.1495 +66374TIP3 H1 9185 2.064 1.116 14.741 -0.2361 -0.7757 -0.3899 +66374TIP3 H2 9186 1.976 1.006 14.796 -0.2683 -0.2030 0.7402 +66375TIP3 OH2 9187 1.989 9.289 12.989 -0.2089 -0.4133 0.4259 +66375TIP3 H1 9188 2.022 9.258 13.074 -0.1020 -0.3825 0.3957 +66375TIP3 H2 9189 1.915 9.231 12.970 -0.2433 -0.4096 0.5475 +66376TIP3 OH2 9190 4.127 8.561 7.335 0.0660 -0.3316 -0.2770 +66376TIP3 H1 9191 4.127 8.501 7.260 0.4007 -0.8768 0.1525 +66376TIP3 H2 9192 4.041 8.604 7.332 -0.2720 -1.0094 -0.4527 +66377TIP3 OH2 9193 5.880 2.282 13.452 -0.3754 0.2952 0.6259 +66377TIP3 H1 9194 5.971 2.271 13.480 -0.7840 2.1838 2.9728 +66377TIP3 H2 9195 5.885 2.344 13.379 0.2220 0.1256 0.5151 +66378TIP3 OH2 9196 5.113 8.316 9.463 -0.0949 0.4535 0.5037 +66378TIP3 H1 9197 5.137 8.249 9.401 2.1870 1.5847 0.0736 +66378TIP3 H2 9198 5.067 8.382 9.411 1.0055 0.9708 0.1713 +66379TIP3 OH2 9199 3.205 10.531 11.870 0.1630 -0.0852 -0.5206 +66379TIP3 H1 9200 3.224 10.492 11.955 -1.2911 -1.1196 -0.6367 +66379TIP3 H2 9201 3.164 10.461 11.820 0.2819 0.7365 -1.8095 +66380TIP3 OH2 9202 1.329 6.218 11.138 -0.2237 0.1221 0.4379 +66380TIP3 H1 9203 1.377 6.281 11.084 -0.7297 0.7976 0.7622 +66380TIP3 H2 9204 1.382 6.138 11.134 0.5437 0.6262 0.1950 +66381TIP3 OH2 9205 6.529 10.205 13.781 0.2835 0.0840 0.1049 +66381TIP3 H1 9206 6.607 10.205 13.725 1.5097 2.9736 1.6169 +66381TIP3 H2 9207 6.499 10.296 13.781 -2.4620 -0.7183 0.5268 +66382TIP3 OH2 9208 5.546 3.248 8.218 -0.4827 0.3281 0.0073 +66382TIP3 H1 9209 5.488 3.172 8.213 0.7202 -0.5443 -1.8837 +66382TIP3 H2 9210 5.605 3.229 8.291 -1.9531 0.8368 1.3963 +66383TIP3 OH2 9211 7.906 4.391 12.394 -0.0865 -0.0765 0.3369 +66383TIP3 H1 9212 7.939 4.320 12.338 0.1687 -0.1054 0.5200 +66383TIP3 H2 9213 7.894 4.350 12.480 -1.0723 -0.1798 0.1556 +66384TIP3 OH2 9214 10.856 9.332 13.261 0.3188 0.0792 0.1864 +66384TIP3 H1 9215 10.925 9.270 13.237 -0.7508 -0.7818 -0.7958 +66384TIP3 H2 9216 10.785 9.277 13.294 0.0243 0.9398 1.0293 +66385TIP3 OH2 9217 4.469 0.737 9.600 -0.2607 -1.1214 0.1268 +66385TIP3 H1 9218 4.424 0.804 9.549 0.2490 -1.2794 -0.5400 +66385TIP3 H2 9219 4.501 0.674 9.535 0.0169 -1.5533 0.6722 +66386TIP3 OH2 9220 8.787 4.807 12.190 -0.0408 0.1455 0.6664 +66386TIP3 H1 9221 8.816 4.838 12.104 1.5072 1.3711 1.5866 +66386TIP3 H2 9222 8.759 4.885 12.236 -4.2236 -0.8308 0.2122 +66387TIP3 OH2 9223 3.179 2.769 9.942 -0.3634 0.0663 0.2882 +66387TIP3 H1 9224 3.210 2.699 10.000 0.5716 1.1737 1.1849 +66387TIP3 H2 9225 3.259 2.812 9.912 -0.8246 -0.4848 -1.8923 +66388TIP3 OH2 9226 7.650 4.665 11.646 0.9703 0.1814 -0.0396 +66388TIP3 H1 9227 7.632 4.685 11.738 -0.3403 -1.6538 0.1685 +66388TIP3 H2 9228 7.580 4.707 11.598 -0.0967 -1.2963 0.1332 +66389TIP3 OH2 9229 3.544 6.932 13.200 -0.1821 0.2153 0.1514 +66389TIP3 H1 9230 3.527 6.949 13.107 0.5702 1.7494 0.2746 +66389TIP3 H2 9231 3.629 6.888 13.202 0.1617 0.8710 0.1546 +66390TIP3 OH2 9232 8.067 7.281 13.427 0.0015 0.0869 0.4193 +66390TIP3 H1 9233 8.003 7.260 13.496 -1.5126 1.0449 -0.6291 +66390TIP3 H2 9234 8.022 7.259 13.346 1.3763 -0.0708 -0.3141 +66391TIP3 OH2 9235 7.506 8.269 14.354 0.2826 -0.1840 -0.3651 +66391TIP3 H1 9236 7.456 8.217 14.291 -1.0849 -1.1195 1.3915 +66391TIP3 H2 9237 7.597 8.258 14.327 -0.1155 -2.0545 -1.1268 +66392TIP3 OH2 9238 7.629 11.480 13.310 -0.4082 0.2046 -0.4725 +66392TIP3 H1 9239 7.686 11.462 13.384 -0.3949 1.0456 -0.2685 +66392TIP3 H2 9240 7.592 11.566 13.329 -2.1418 -0.5268 -0.3494 +66393TIP3 OH2 9241 1.188 6.987 9.633 0.5138 0.3675 0.0043 +66393TIP3 H1 9242 1.184 6.901 9.589 1.5698 -0.1190 0.8224 +66393TIP3 H2 9243 1.269 7.026 9.601 0.0654 1.0502 -0.3138 +66394TIP3 OH2 9244 2.025 6.229 12.444 0.0187 -0.1516 1.0258 +66394TIP3 H1 9245 2.046 6.137 12.464 0.6317 -0.1787 0.2890 +66394TIP3 H2 9246 1.960 6.224 12.375 -0.1892 -0.0280 1.2119 +66395TIP3 OH2 9247 5.026 1.473 7.890 -0.3262 0.3253 -0.3471 +66395TIP3 H1 9248 5.105 1.435 7.851 0.6506 2.0382 -0.1146 +66395TIP3 H2 9249 4.990 1.528 7.821 -1.5720 -0.7436 -0.5843 +66396TIP3 OH2 9250 2.193 3.328 11.045 0.1813 -0.2007 -0.7508 +66396TIP3 H1 9251 2.171 3.399 11.105 0.3274 -0.5084 -0.3245 +66396TIP3 H2 9252 2.212 3.253 11.102 -1.4797 -1.0381 -1.2309 +66397TIP3 OH2 9253 2.566 9.270 12.729 0.1732 0.3236 0.2957 +66397TIP3 H1 9254 2.473 9.292 12.731 0.0350 -0.2997 0.7610 +66397TIP3 H2 9255 2.569 9.175 12.740 0.8986 0.4183 0.9736 +66398TIP3 OH2 9256 6.124 9.032 14.528 0.1422 -0.1076 -0.2440 +66398TIP3 H1 9257 6.048 9.073 14.487 0.5062 0.2951 -0.5318 +66398TIP3 H2 9258 6.088 8.961 14.581 -0.3361 -0.6996 -1.3294 +66399TIP3 OH2 9259 9.161 4.976 8.853 0.3129 -0.2235 0.2866 +66399TIP3 H1 9260 9.141 5.063 8.820 -1.7228 -1.0499 -0.8532 +66399TIP3 H2 9261 9.245 4.954 8.813 -0.0387 0.5211 -0.9197 +66400TIP3 OH2 9262 4.817 5.758 9.083 -0.3258 0.4244 -0.1281 +66400TIP3 H1 9263 4.908 5.732 9.092 -0.1947 0.6652 -0.7611 +66400TIP3 H2 9264 4.789 5.722 9.000 -0.7397 0.5576 -0.0493 +66401TIP3 OH2 9265 2.206 9.570 11.606 0.0390 -0.2102 -0.2543 +66401TIP3 H1 9266 2.270 9.539 11.542 1.1457 0.2465 0.5852 +66401TIP3 H2 9267 2.181 9.656 11.575 0.6129 0.0323 -0.0597 +66402TIP3 OH2 9268 9.115 1.067 7.882 -0.0480 0.0798 0.1860 +66402TIP3 H1 9269 9.186 1.036 7.826 -0.0658 0.3229 0.0269 +66402TIP3 H2 9270 9.127 1.020 7.964 0.7712 0.6994 0.4309 +66403TIP3 OH2 9271 6.312 8.108 9.613 0.3963 0.1217 -0.1236 +66403TIP3 H1 9272 6.358 8.149 9.686 0.6933 -1.4122 0.5853 +66403TIP3 H2 9273 6.245 8.172 9.588 -0.9059 -0.0056 2.6643 +66404TIP3 OH2 9274 9.324 1.292 11.055 -0.3758 -0.0731 1.2243 +66404TIP3 H1 9275 9.247 1.310 11.109 -0.6020 0.7727 0.6272 +66404TIP3 H2 9276 9.385 1.362 11.075 0.2855 -0.7815 1.7511 +66405TIP3 OH2 9277 8.200 7.246 14.622 -0.1242 -0.6204 0.2496 +66405TIP3 H1 9278 8.140 7.214 14.555 3.4192 -1.7567 -2.6901 +66405TIP3 H2 9279 8.211 7.172 14.682 -1.3093 -0.4985 0.6540 +66406TIP3 OH2 9280 8.642 7.317 11.789 -0.0696 0.0827 -0.4317 +66406TIP3 H1 9281 8.558 7.361 11.799 -0.7298 -0.9210 -1.3005 +66406TIP3 H2 9282 8.695 7.378 11.737 0.0364 1.0517 0.7624 +66407TIP3 OH2 9283 5.568 1.259 14.840 0.1444 -0.4412 -0.4062 +66407TIP3 H1 9284 5.585 1.250 14.934 -1.3853 0.4832 0.0019 +66407TIP3 H2 9285 5.651 1.288 14.803 0.6029 -0.2046 0.7685 +66408TIP3 OH2 9286 5.980 2.347 10.182 -0.3697 0.4471 0.1966 +66408TIP3 H1 9287 6.056 2.313 10.134 -1.1733 0.2978 -0.9936 +66408TIP3 H2 9288 6.007 2.436 10.206 0.0634 0.5217 -0.5146 +66409TIP3 OH2 9289 6.696 11.402 6.890 -0.2419 -0.2176 -0.0643 +66409TIP3 H1 9290 6.785 11.429 6.869 0.4148 -0.4749 2.1156 +66409TIP3 H2 9291 6.658 11.479 6.934 -1.1845 -0.0376 -1.1645 +66410TIP3 OH2 9292 6.769 6.718 12.955 0.0395 -0.5472 -0.1738 +66410TIP3 H1 9293 6.682 6.718 12.995 -0.4842 -1.1922 -1.2652 +66410TIP3 H2 9294 6.765 6.784 12.886 0.6272 -0.1108 0.2016 +66411TIP3 OH2 9295 0.562 4.826 9.942 -0.2924 0.1949 -0.5984 +66411TIP3 H1 9296 0.564 4.890 10.013 2.3314 -0.8330 0.3626 +66411TIP3 H2 9297 0.643 4.841 9.894 -1.2321 -0.2354 -2.4212 +66412TIP3 OH2 9298 4.865 5.894 12.694 -0.0065 -0.5702 -0.2879 +66412TIP3 H1 9299 4.905 5.815 12.732 0.5770 0.3028 0.9875 +66412TIP3 H2 9300 4.785 5.907 12.745 0.0999 -0.1230 -0.2333 +66413TIP3 OH2 9301 3.981 6.657 14.813 0.3213 0.3240 -0.1595 +66413TIP3 H1 9302 4.025 6.594 14.757 1.4250 1.0578 -0.1589 +66413TIP3 H2 9303 3.962 6.732 14.756 2.1406 1.3970 0.5357 +66414TIP3 OH2 9304 3.130 1.637 13.070 0.2908 -0.4495 -0.2534 +66414TIP3 H1 9305 3.209 1.687 13.051 0.5424 0.0086 1.7160 +66414TIP3 H2 9306 3.060 1.681 13.022 0.6719 1.2347 0.6721 +66415TIP3 OH2 9307 5.852 11.045 13.845 -0.2762 -0.0475 -0.1172 +66415TIP3 H1 9308 5.873 11.020 13.935 -0.7536 -2.2909 -0.5652 +66415TIP3 H2 9309 5.864 10.965 13.794 0.1627 1.2085 -2.1127 +66416TIP3 OH2 9310 10.625 6.459 10.865 0.0095 0.1474 0.0478 +66416TIP3 H1 9311 10.689 6.422 10.804 0.2270 0.0036 0.3612 +66416TIP3 H2 9312 10.570 6.515 10.811 1.5382 1.7637 0.0675 +66417TIP3 OH2 9313 4.963 9.673 10.722 -0.4795 0.2502 -0.1652 +66417TIP3 H1 9314 5.018 9.595 10.712 -1.0215 -0.1716 0.0543 +66417TIP3 H2 9315 4.944 9.677 10.816 -0.0730 0.9189 -0.1068 +66418TIP3 OH2 9316 8.976 4.247 8.773 -0.2486 -0.5562 -0.0195 +66418TIP3 H1 9317 9.052 4.292 8.736 0.1470 -1.3535 -0.1818 +66418TIP3 H2 9318 8.958 4.295 8.854 1.0448 -0.9591 0.5377 +66419TIP3 OH2 9319 0.675 2.897 7.762 0.2949 0.5706 0.1985 +66419TIP3 H1 9320 0.597 2.877 7.814 1.0335 -1.3787 0.6048 +66419TIP3 H2 9321 0.663 2.849 7.681 0.4591 1.3703 -0.3165 +66420TIP3 OH2 9322 0.606 4.871 9.321 -0.3560 0.3601 0.2830 +66420TIP3 H1 9323 0.695 4.843 9.339 -0.8720 -0.7938 1.2090 +66420TIP3 H2 9324 0.586 4.935 9.390 0.3165 1.9641 -0.9534 +66421TIP3 OH2 9325 8.298 4.779 13.275 0.2576 -0.2856 0.0558 +66421TIP3 H1 9326 8.229 4.810 13.334 0.7131 0.6278 0.1316 +66421TIP3 H2 9327 8.258 4.708 13.226 -0.3604 -0.5814 0.9556 +66422TIP3 OH2 9328 4.912 8.982 13.246 -0.3431 0.3452 -0.4460 +66422TIP3 H1 9329 4.968 8.952 13.317 -1.2514 0.3398 0.2823 +66422TIP3 H2 9330 4.883 9.069 13.272 -1.9520 -0.2735 -0.0189 +66423TIP3 OH2 9331 0.800 5.748 10.758 -0.4454 0.5570 -0.2237 +66423TIP3 H1 9332 0.786 5.654 10.752 -2.1220 0.8605 -3.0224 +66423TIP3 H2 9333 0.726 5.780 10.810 -0.7549 0.4477 -0.5877 +66424TIP3 OH2 9334 1.125 8.127 8.710 -0.3046 0.3827 -0.0038 +66424TIP3 H1 9335 1.036 8.151 8.684 -0.3165 0.7227 0.3342 +66424TIP3 H2 9336 1.182 8.178 8.653 -0.3254 1.6903 1.0768 +66425TIP3 OH2 9337 10.092 10.401 10.459 0.0797 -0.4523 -0.0553 +66425TIP3 H1 9338 10.034 10.374 10.530 -0.2051 0.2577 -0.0123 +66425TIP3 H2 9339 10.180 10.385 10.492 -0.0219 0.5323 0.7472 +66426TIP3 OH2 9340 8.952 10.755 13.629 0.7348 -0.2585 0.1021 +66426TIP3 H1 9341 9.003 10.675 13.643 1.1874 -0.1992 -1.1231 +66426TIP3 H2 9342 8.979 10.786 13.543 -1.2201 -0.1113 -0.4945 +66427TIP3 OH2 9343 7.469 9.638 14.012 -0.4800 -0.1388 -0.0059 +66427TIP3 H1 9344 7.553 9.678 13.989 -0.9148 -0.1339 -1.7392 +66427TIP3 H2 9345 7.464 9.560 13.957 -0.9350 -1.0201 1.2327 +66428TIP3 OH2 9346 7.965 8.836 14.092 -0.0844 0.2045 -0.5613 +66428TIP3 H1 9347 8.054 8.857 14.063 0.1581 -0.4474 -0.3230 +66428TIP3 H2 9348 7.971 8.836 14.188 -0.4621 0.6568 -0.5389 +66429TIP3 OH2 9349 6.311 2.051 11.973 0.2138 0.8271 0.5101 +66429TIP3 H1 9350 6.218 2.040 11.950 0.7012 -0.6670 -0.9308 +66429TIP3 H2 9351 6.359 2.011 11.900 2.0125 1.6296 1.1911 +66430TIP3 OH2 9352 5.138 5.246 14.996 -0.5439 -0.5836 0.1387 +66430TIP3 H1 9353 5.208 5.181 15.011 -0.5796 -0.7409 -0.3390 +66430TIP3 H2 9354 5.085 5.243 15.076 -0.4995 -1.0902 0.1576 +66431TIP3 OH2 9355 3.448 0.063 14.190 -0.5686 -0.2350 0.1013 +66431TIP3 H1 9356 3.522 0.008 14.163 0.4800 1.7843 -1.4118 +66431TIP3 H2 9357 3.480 0.112 14.265 -1.1766 -0.9862 0.8626 +66432TIP3 OH2 9358 1.616 2.020 13.526 -0.3059 -0.3958 -0.2687 +66432TIP3 H1 9359 1.541 2.022 13.467 0.7847 -1.2370 -1.7364 +66432TIP3 H2 9360 1.591 1.959 13.595 -0.6196 -1.3930 -1.2524 +66433TIP3 OH2 9361 5.788 3.803 8.721 -0.0901 0.0239 0.0704 +66433TIP3 H1 9362 5.852 3.784 8.790 -0.9709 -1.5833 0.4751 +66433TIP3 H2 9363 5.809 3.742 8.651 -1.7859 -1.2685 0.6244 +66434TIP3 OH2 9364 8.195 1.150 12.124 0.4411 -0.1287 0.0285 +66434TIP3 H1 9365 8.106 1.116 12.115 0.9479 -1.7902 0.8513 +66434TIP3 H2 9366 8.246 1.103 12.058 0.4809 1.9207 -1.4990 +66435TIP3 OH2 9367 2.037 6.818 7.773 0.2982 0.4922 0.2044 +66435TIP3 H1 9368 2.083 6.734 7.776 1.2113 0.9464 -0.5457 +66435TIP3 H2 9369 1.995 6.819 7.686 0.2220 0.7703 0.2446 +66436TIP3 OH2 9370 3.710 11.470 10.435 0.0751 0.3277 -0.6432 +66436TIP3 H1 9371 3.776 11.406 10.408 -0.3839 -0.5351 0.2535 +66436TIP3 H2 9372 3.651 11.476 10.359 -1.8442 -2.9188 0.4144 +66437TIP3 OH2 9373 4.810 2.731 15.777 -0.4167 0.2909 -1.0060 +66437TIP3 H1 9374 4.901 2.717 15.750 -0.5627 1.3603 -2.1692 +66437TIP3 H2 9375 4.763 2.656 15.740 -0.2239 0.4886 -1.6691 +66438TIP3 OH2 9376 1.480 7.788 9.025 -0.2210 -0.1136 -0.1422 +66438TIP3 H1 9377 1.386 7.792 9.012 -0.0293 1.6434 -1.4211 +66438TIP3 H2 9378 1.516 7.787 8.936 0.9776 -0.9092 0.3255 +66439TIP3 OH2 9379 10.175 8.918 14.773 -0.0529 -0.2375 0.5888 +66439TIP3 H1 9380 10.170 8.919 14.677 1.0520 0.2438 0.5245 +66439TIP3 H2 9381 10.199 8.828 14.795 -1.4257 -0.6528 0.5014 +66440TIP3 OH2 9382 0.440 6.191 14.373 -0.5436 0.4935 -0.1218 +66440TIP3 H1 9383 0.536 6.195 14.373 -0.4245 -1.2076 0.4008 +66440TIP3 H2 9384 0.413 6.255 14.439 0.4549 -1.3408 2.2129 +66441TIP3 OH2 9385 10.249 3.126 7.925 0.2255 -0.3113 0.2746 +66441TIP3 H1 9386 10.292 3.177 7.994 0.9204 0.7034 -0.8531 +66441TIP3 H2 9387 10.177 3.182 7.896 0.4594 -0.3372 -0.3822 +66442TIP3 OH2 9388 6.236 11.150 15.370 -0.0499 0.3165 -1.1721 +66442TIP3 H1 9389 6.157 11.178 15.416 1.3950 -1.2542 2.6952 +66442TIP3 H2 9390 6.305 11.207 15.404 1.1886 -1.2487 -0.9270 +66443TIP3 OH2 9391 4.706 6.348 13.141 0.7501 -0.1469 0.6598 +66443TIP3 H1 9392 4.687 6.437 13.170 -2.4576 -1.0387 1.8169 +66443TIP3 H2 9393 4.797 6.350 13.113 1.5159 2.9063 2.8401 +66444TIP3 OH2 9394 3.626 6.267 9.124 -0.0776 0.2652 -0.4328 +66444TIP3 H1 9395 3.587 6.338 9.175 -0.2269 0.3728 -0.6939 +66444TIP3 H2 9396 3.623 6.191 9.183 -1.9212 -0.0806 -0.8997 +66445TIP3 OH2 9397 7.463 7.723 11.717 -0.1935 -0.3341 0.3207 +66445TIP3 H1 9398 7.549 7.763 11.722 -1.6091 3.2694 -0.9810 +66445TIP3 H2 9399 7.402 7.796 11.714 -3.3478 -2.6913 0.8252 +66446TIP3 OH2 9400 9.100 1.215 9.419 -0.6307 0.5956 0.0880 +66446TIP3 H1 9401 9.058 1.138 9.380 -1.2929 0.9211 0.1399 +66446TIP3 H2 9402 9.192 1.192 9.425 -0.6246 0.2566 -1.0074 +66447TIP3 OH2 9403 7.118 5.647 13.652 0.2436 0.5387 0.3228 +66447TIP3 H1 9404 7.064 5.636 13.730 -0.9045 1.0340 -0.3853 +66447TIP3 H2 9405 7.167 5.728 13.668 -0.8885 1.3101 0.0451 +66448TIP3 OH2 9406 8.930 6.957 14.472 -0.2179 -0.0441 0.1400 +66448TIP3 H1 9407 8.876 6.880 14.457 -0.0458 -0.1263 -0.0449 +66448TIP3 H2 9408 8.886 7.002 14.545 -1.0015 0.3194 -0.5398 +66449TIP3 OH2 9409 3.985 2.002 8.584 -0.1704 -0.0240 0.4256 +66449TIP3 H1 9410 4.018 1.930 8.638 1.0711 0.5834 0.4996 +66449TIP3 H2 9411 3.991 2.079 8.640 -0.7617 0.2804 0.0812 +66450TIP3 OH2 9412 7.026 10.184 12.268 -0.8914 -0.1723 -0.8502 +66450TIP3 H1 9413 6.944 10.227 12.245 -0.5784 -0.1647 -2.0260 +66450TIP3 H2 9414 7.045 10.127 12.193 0.1987 -0.1410 -0.6190 +66451TIP3 OH2 9415 10.322 0.503 14.486 -0.7880 0.3565 0.1172 +66451TIP3 H1 9416 10.370 0.526 14.407 -0.3415 1.9541 0.8143 +66451TIP3 H2 9417 10.379 0.443 14.533 -0.7169 0.0174 -0.4045 +66452TIP3 OH2 9418 4.872 3.772 8.439 0.3847 -0.4046 0.2874 +66452TIP3 H1 9419 4.861 3.805 8.529 0.7324 0.1476 0.1381 +66452TIP3 H2 9420 4.907 3.684 8.450 -1.8905 -1.3104 0.7190 +66453TIP3 OH2 9421 10.943 2.430 12.796 1.0909 -0.6198 -0.1168 +66453TIP3 H1 9422 10.867 2.488 12.804 1.8097 0.3478 -0.2099 +66453TIP3 H2 9423 10.994 2.446 12.876 0.5836 -2.1955 0.5563 +66454TIP3 OH2 9424 7.267 8.471 12.102 -0.8407 0.2066 -0.1463 +66454TIP3 H1 9425 7.359 8.463 12.126 -0.6519 0.8395 -0.6302 +66454TIP3 H2 9426 7.229 8.386 12.125 -0.0865 -0.1458 -0.1643 +66455TIP3 OH2 9427 7.755 3.945 8.390 0.4167 -0.5348 -0.7307 +66455TIP3 H1 9428 7.737 3.971 8.300 -2.6448 -0.4170 -0.2129 +66455TIP3 H2 9429 7.757 4.028 8.439 -1.3469 -0.7257 -0.2561 +66456TIP3 OH2 9430 0.863 3.787 12.034 0.1577 -0.1251 0.1516 +66456TIP3 H1 9431 0.935 3.758 11.978 -0.0858 -1.5962 0.5377 +66456TIP3 H2 9432 0.788 3.792 11.976 0.1723 -0.4519 0.0992 +66457TIP3 OH2 9433 6.919 3.496 12.471 -0.3961 -0.4476 -0.4524 +66457TIP3 H1 9434 6.903 3.572 12.415 0.7418 -0.8834 -1.4131 +66457TIP3 H2 9435 6.842 3.440 12.459 -0.3008 -0.4003 -1.3812 +66458TIP3 OH2 9436 10.275 2.184 11.375 -0.3058 0.6832 0.0910 +66458TIP3 H1 9437 10.333 2.195 11.450 1.7323 -0.9066 -1.1439 +66458TIP3 H2 9438 10.316 2.235 11.305 -1.0344 0.4432 -0.5240 +66459TIP3 OH2 9439 8.596 10.005 7.736 -0.0128 0.4581 -0.3921 +66459TIP3 H1 9440 8.593 9.988 7.642 1.6076 -3.4318 0.0806 +66459TIP3 H2 9441 8.620 9.921 7.775 -0.3614 1.9705 3.5238 +66460TIP3 OH2 9442 6.057 5.542 12.478 0.1081 -0.2992 -0.1233 +66460TIP3 H1 9443 5.997 5.586 12.539 0.9287 1.8140 -0.7428 +66460TIP3 H2 9444 6.110 5.485 12.533 -2.0283 -1.7739 0.5168 +66461TIP3 OH2 9445 8.703 11.175 10.532 0.1324 0.3197 -0.6020 +66461TIP3 H1 9446 8.615 11.193 10.563 0.0930 -0.2394 -0.3898 +66461TIP3 H2 9447 8.706 11.214 10.444 -0.1417 0.8300 -0.3869 +66462TIP3 OH2 9448 8.942 6.452 9.119 0.3347 0.0714 -0.3398 +66462TIP3 H1 9449 9.012 6.442 9.184 0.3849 -1.5341 -0.5974 +66462TIP3 H2 9450 8.975 6.407 9.041 -1.3545 -1.6588 -0.1353 +66463TIP3 OH2 9451 2.606 3.409 14.118 0.1987 0.2420 0.0613 +66463TIP3 H1 9452 2.562 3.412 14.033 0.9351 -1.2691 -0.4173 +66463TIP3 H2 9453 2.641 3.497 14.130 -0.2955 0.6013 -0.9875 +66464TIP3 OH2 9454 2.348 0.149 12.658 0.4607 -0.1661 0.2329 +66464TIP3 H1 9455 2.399 0.208 12.713 0.8049 -1.8426 1.8279 +66464TIP3 H2 9456 2.413 0.088 12.622 -0.0157 -0.2664 -0.4814 +66465TIP3 OH2 9457 0.373 7.362 9.227 0.8567 0.5478 -0.6780 +66465TIP3 H1 9458 0.347 7.277 9.190 0.4183 0.0405 0.7503 +66465TIP3 H2 9459 0.313 7.424 9.186 -0.4224 -0.1638 0.0272 +66466TIP3 OH2 9460 1.883 11.134 11.794 -0.0156 0.2329 -0.5669 +66466TIP3 H1 9461 1.933 11.145 11.712 -0.5325 0.3147 -0.8752 +66466TIP3 H2 9462 1.950 11.118 11.860 0.5047 1.4661 -0.7663 +66467TIP3 OH2 9463 0.316 11.355 8.752 0.4305 -0.6197 -0.3219 +66467TIP3 H1 9464 0.398 11.404 8.764 0.4438 -1.1621 2.3896 +66467TIP3 H2 9465 0.266 11.407 8.689 1.1548 1.9664 1.1034 +66468TIP3 OH2 9466 2.676 0.655 8.832 -0.2021 -0.2266 -0.0389 +66468TIP3 H1 9467 2.702 0.710 8.906 -1.3861 0.9958 -0.4771 +66468TIP3 H2 9468 2.614 0.709 8.783 -0.9542 -1.7467 -0.8375 +66469TIP3 OH2 9469 3.195 0.139 9.450 -0.0360 0.0169 -0.5052 +66469TIP3 H1 9470 3.121 0.079 9.450 0.4902 -0.6619 0.9912 +66469TIP3 H2 9471 3.200 0.169 9.359 -0.6348 -1.7849 -1.1893 +66470TIP3 OH2 9472 7.324 1.159 13.421 -0.1126 0.8084 0.0755 +66470TIP3 H1 9473 7.277 1.197 13.347 0.3838 4.0790 1.2585 +66470TIP3 H2 9474 7.410 1.136 13.386 -1.1838 -1.5641 -1.2013 +66471TIP3 OH2 9475 5.691 6.539 15.494 -0.3685 0.2978 -0.5401 +66471TIP3 H1 9476 5.679 6.602 15.565 -0.3116 0.1093 -0.3627 +66471TIP3 H2 9477 5.711 6.457 15.538 -0.7838 0.0775 -0.7622 +66472TIP3 OH2 9478 5.215 0.920 7.207 0.7691 -0.0512 0.4009 +66472TIP3 H1 9479 5.124 0.949 7.211 0.9216 0.9062 -1.8112 +66472TIP3 H2 9480 5.214 0.834 7.247 -1.1604 -0.1543 0.2312 +66473TIP3 OH2 9481 8.356 1.495 12.708 -0.4701 -0.2714 -0.0302 +66473TIP3 H1 9482 8.356 1.553 12.632 0.4554 0.2199 0.3274 +66473TIP3 H2 9483 8.264 1.485 12.730 -0.7026 0.2184 -0.7351 +66474TIP3 OH2 9484 6.350 3.897 9.463 0.2251 0.1056 -0.4103 +66474TIP3 H1 9485 6.370 3.888 9.556 -0.2282 -1.1948 -0.4219 +66474TIP3 H2 9486 6.424 3.856 9.418 -0.0472 -0.1969 -0.5878 +66475TIP3 OH2 9487 7.455 6.880 8.313 -0.7327 0.3176 0.2873 +66475TIP3 H1 9488 7.402 6.806 8.344 -1.3503 0.8166 0.4607 +66475TIP3 H2 9489 7.545 6.853 8.328 -0.9664 -0.1719 0.8711 +66476TIP3 OH2 9490 8.446 11.395 14.070 0.2376 -0.4563 -0.1384 +66476TIP3 H1 9491 8.419 11.317 14.119 0.3525 0.2719 1.1076 +66476TIP3 H2 9492 8.541 11.400 14.083 0.2223 -0.0793 -0.1685 +66477TIP3 OH2 9493 6.607 7.804 15.233 0.5971 -0.7712 -0.1516 +66477TIP3 H1 9494 6.565 7.734 15.283 0.3136 0.2683 1.1223 +66477TIP3 H2 9495 6.698 7.803 15.263 0.9514 -1.5017 -1.1936 +66478TIP3 OH2 9496 10.234 9.224 8.219 -0.0848 0.1246 -0.4761 +66478TIP3 H1 9497 10.157 9.267 8.256 1.1877 1.1126 1.1264 +66478TIP3 H2 9498 10.288 9.296 8.184 1.7451 -0.1350 1.6072 +66479TIP3 OH2 9499 9.788 8.624 14.667 0.0160 -0.2673 -0.4257 +66479TIP3 H1 9500 9.883 8.614 14.674 0.5066 3.2590 0.0440 +66479TIP3 H2 9501 9.761 8.556 14.605 2.6505 -2.0068 0.1642 +66480TIP3 OH2 9502 4.946 6.973 14.595 -0.1926 -0.3315 -0.1209 +66480TIP3 H1 9503 5.030 6.979 14.550 -0.1698 0.4404 0.0084 +66480TIP3 H2 9504 4.937 7.057 14.640 -0.5851 -0.7768 0.6551 +66481TIP3 OH2 9505 10.063 4.332 9.633 -0.1246 -0.2259 -0.6454 +66481TIP3 H1 9506 10.144 4.322 9.583 -0.5826 0.6559 -1.6023 +66481TIP3 H2 9507 10.039 4.242 9.658 0.6396 -0.5836 -1.1492 +66482TIP3 OH2 9508 5.842 8.007 13.935 0.0577 0.2526 0.7296 +66482TIP3 H1 9509 5.787 8.068 13.983 -1.1692 -1.7763 2.0349 +66482TIP3 H2 9510 5.786 7.973 13.866 0.8405 0.8129 -0.2101 +66483TIP3 OH2 9511 7.119 6.614 8.937 0.2249 0.5812 0.6269 +66483TIP3 H1 9512 7.110 6.654 8.850 0.6848 -0.5081 0.0516 +66483TIP3 H2 9513 7.180 6.671 8.984 2.9460 -0.7154 -1.0574 +66484TIP3 OH2 9514 10.827 5.901 12.278 0.2298 -0.0882 -0.5950 +66484TIP3 H1 9515 10.764 5.903 12.206 -0.7479 1.6066 0.2432 +66484TIP3 H2 9516 10.805 5.822 12.328 -0.0724 -0.4529 -1.2927 +66485TIP3 OH2 9517 10.661 8.358 10.028 -0.0743 -0.1641 -0.0409 +66485TIP3 H1 9518 10.717 8.356 10.106 -0.1133 2.5038 0.1582 +66485TIP3 H2 9519 10.722 8.366 9.955 -0.0919 -0.9003 -0.1380 +66486TIP3 OH2 9520 0.722 9.350 12.354 0.2244 -0.1059 0.1585 +66486TIP3 H1 9521 0.693 9.344 12.445 0.1465 -1.1125 0.0738 +66486TIP3 H2 9522 0.753 9.441 12.345 0.2081 0.0132 1.1733 +66487TIP3 OH2 9523 8.548 0.880 14.732 0.2449 0.0364 -0.0395 +66487TIP3 H1 9524 8.556 0.941 14.806 -3.4438 0.2915 0.3480 +66487TIP3 H2 9525 8.457 0.890 14.703 0.7979 -2.0659 -2.8800 +66488TIP3 OH2 9526 11.536 3.536 9.104 -0.0731 0.5594 0.2468 +66488TIP3 H1 9527 11.446 3.506 9.115 0.3207 -1.2415 -1.0081 +66488TIP3 H2 9528 11.531 3.606 9.038 -0.5778 0.7201 0.4524 +66489TIP3 OH2 9529 9.972 1.750 14.585 -0.0750 -0.6218 0.4084 +66489TIP3 H1 9530 10.039 1.741 14.517 -1.3015 0.6679 -1.0324 +66489TIP3 H2 9531 9.939 1.661 14.597 -2.4863 -0.5145 -3.5764 +66490TIP3 OH2 9532 2.211 9.116 14.856 -0.1574 0.1534 -0.0807 +66490TIP3 H1 9533 2.153 9.192 14.853 -0.2492 0.1749 1.3080 +66490TIP3 H2 9534 2.259 9.126 14.938 1.0635 -0.4108 -0.7104 +66491TIP3 OH2 9535 6.000 8.237 10.752 0.0525 0.9621 -0.2194 +66491TIP3 H1 9536 5.959 8.299 10.692 -0.3480 -1.4035 -2.5749 +66491TIP3 H2 9537 5.927 8.192 10.794 0.2582 -0.0047 -0.8646 +66492TIP3 OH2 9538 4.559 5.177 13.926 0.1310 0.0039 -1.1813 +66492TIP3 H1 9539 4.651 5.170 13.948 -0.1067 -0.3161 -0.2795 +66492TIP3 H2 9540 4.514 5.121 13.989 -0.8487 1.6478 -0.3337 +66493TIP3 OH2 9541 6.028 1.550 9.990 -0.0796 0.1716 -0.1684 +66493TIP3 H1 9542 6.081 1.471 10.000 -0.5686 -0.2658 -0.9382 +66493TIP3 H2 9543 5.962 1.544 10.060 0.8600 0.7302 0.8093 +66494TIP3 OH2 9544 4.010 11.383 12.927 -0.4153 -0.0883 0.7307 +66494TIP3 H1 9545 4.082 11.320 12.927 -1.5205 -1.4880 -1.7633 +66494TIP3 H2 9546 3.944 11.343 12.984 -0.5813 -0.5310 0.2319 +66495TIP3 OH2 9547 7.637 1.918 13.642 -0.4185 -0.2079 0.7552 +66495TIP3 H1 9548 7.683 1.836 13.661 -1.9416 -0.7468 2.3928 +66495TIP3 H2 9549 7.662 1.939 13.552 0.4848 -2.1396 0.4995 +66496TIP3 OH2 9550 5.711 10.313 13.780 1.0437 0.3286 -0.2760 +66496TIP3 H1 9551 5.719 10.397 13.735 -0.3974 1.0720 0.7825 +66496TIP3 H2 9552 5.694 10.250 13.710 2.0080 0.9211 -1.0707 +66497TIP3 OH2 9553 10.709 10.666 14.005 0.0756 -0.1783 -0.0721 +66497TIP3 H1 9554 10.691 10.727 14.077 -1.4587 -0.8018 0.1215 +66497TIP3 H2 9555 10.766 10.715 13.946 0.4681 0.7419 1.0231 +66498TIP3 OH2 9556 7.763 3.024 15.575 -0.3452 0.4239 0.0512 +66498TIP3 H1 9557 7.710 2.954 15.614 0.0932 0.8404 1.4704 +66498TIP3 H2 9558 7.836 2.978 15.533 -0.8459 -0.0449 -0.3139 +66499TIP3 OH2 9559 6.928 1.915 13.886 0.1993 0.1232 0.0687 +66499TIP3 H1 9560 6.892 1.840 13.934 -1.3292 0.7640 0.0069 +66499TIP3 H2 9561 6.918 1.989 13.946 -0.6804 0.7245 -0.7737 +66500TIP3 OH2 9562 5.712 7.605 7.669 -0.1619 0.1930 -0.1872 +66500TIP3 H1 9563 5.778 7.673 7.654 -0.0445 -0.2390 -1.9268 +66500TIP3 H2 9564 5.733 7.569 7.755 1.2315 0.7821 -0.2576 +66501TIP3 OH2 9565 8.517 3.948 13.761 0.2800 -0.0479 0.1269 +66501TIP3 H1 9566 8.464 4.023 13.735 0.6820 0.0104 -0.5573 +66501TIP3 H2 9567 8.475 3.915 13.841 -0.2868 0.4971 0.0619 +66502TIP3 OH2 9568 5.819 8.179 7.989 0.2494 0.0960 0.4823 +66502TIP3 H1 9569 5.725 8.196 7.977 -0.0179 -1.4509 0.0740 +66502TIP3 H2 9570 5.841 8.117 7.919 1.6000 0.4887 0.5322 +66503TIP3 OH2 9571 4.658 3.120 12.257 -0.1179 -0.3266 0.1033 +66503TIP3 H1 9572 4.672 3.136 12.350 -0.1428 -0.9052 0.2082 +66503TIP3 H2 9573 4.714 3.184 12.213 -1.4485 1.1856 0.4889 +66504TIP3 OH2 9574 11.001 7.184 12.797 -0.4871 0.2655 0.0737 +66504TIP3 H1 9575 10.976 7.276 12.799 -1.4007 0.0971 -1.6599 +66504TIP3 H2 9576 11.010 7.164 12.704 -0.6451 -1.4860 0.4050 +66505TIP3 OH2 9577 2.222 11.333 8.789 -0.1502 0.2996 0.2965 +66505TIP3 H1 9578 2.151 11.373 8.738 -0.4393 -0.0466 0.4191 +66505TIP3 H2 9579 2.184 11.251 8.823 -0.3388 1.0432 1.9802 +66506TIP3 OH2 9580 4.724 11.066 10.297 0.0994 -0.0592 -0.3529 +66506TIP3 H1 9581 4.793 11.070 10.362 -0.3550 -1.2469 0.2297 +66506TIP3 H2 9582 4.679 11.151 10.304 1.2154 0.5502 -0.4521 +66507TIP3 OH2 9583 7.968 6.923 14.219 1.0017 0.2213 -0.2347 +66507TIP3 H1 9584 7.954 6.982 14.293 -0.1449 0.3397 -0.5128 +66507TIP3 H2 9585 7.951 6.836 14.254 -0.5892 0.3633 -0.5658 +66508TIP3 OH2 9586 10.441 3.435 14.866 0.3546 0.1103 0.0083 +66508TIP3 H1 9587 10.358 3.390 14.882 1.6109 -1.5696 2.6846 +66508TIP3 H2 9588 10.506 3.378 14.908 2.6368 2.1899 -0.5322 +66509TIP3 OH2 9589 7.606 10.078 14.170 0.0305 -0.2850 -0.7673 +66509TIP3 H1 9590 7.580 10.087 14.079 -0.7511 -1.0521 -0.6263 +66509TIP3 H2 9591 7.537 10.122 14.220 0.0627 -0.5383 -0.4986 +66510TIP3 OH2 9592 5.003 3.492 12.040 -0.0928 0.2481 -0.0867 +66510TIP3 H1 9593 4.992 3.445 11.957 1.4766 0.9370 -0.7142 +66510TIP3 H2 9594 5.047 3.574 12.016 2.9886 -0.7282 1.6654 +66511TIP3 OH2 9595 8.230 7.417 12.428 0.4840 0.8920 -0.0073 +66511TIP3 H1 9596 8.186 7.403 12.344 -2.2862 1.0329 1.3121 +66511TIP3 H2 9597 8.274 7.502 12.418 0.3694 0.8176 -1.3520 +66512TIP3 OH2 9598 10.160 2.962 8.466 0.0370 0.3030 0.2109 +66512TIP3 H1 9599 10.157 3.053 8.438 1.1197 0.5465 0.8418 +66512TIP3 H2 9600 10.238 2.926 8.423 -0.0245 -0.1444 0.4640 +66513TIP3 OH2 9601 9.621 6.054 14.553 -0.0156 -0.5110 -0.0826 +66513TIP3 H1 9602 9.686 6.075 14.486 -0.2797 -0.4644 -0.3276 +66513TIP3 H2 9603 9.671 6.050 14.635 0.5075 -1.6467 -0.4323 +66514TIP3 OH2 9604 8.189 11.428 13.991 0.4696 0.4805 -0.2114 +66514TIP3 H1 9605 8.278 11.410 14.020 0.4484 0.2479 -0.2888 +66514TIP3 H2 9606 8.142 11.346 14.004 0.2406 0.6320 -0.0785 +66515TIP3 OH2 9607 5.819 0.567 11.723 -0.3032 0.1391 0.4436 +66515TIP3 H1 9608 5.897 0.585 11.775 -1.4149 0.5212 2.0781 +66515TIP3 H2 9609 5.751 0.623 11.762 -2.0919 -2.2289 0.9572 +66516TIP3 OH2 9610 0.362 1.950 9.226 0.4918 -0.5627 0.5395 +66516TIP3 H1 9611 0.387 2.042 9.238 -0.3860 -0.1207 -0.8561 +66516TIP3 H2 9612 0.443 1.907 9.198 0.8895 -0.2149 1.1214 +66517TIP3 OH2 9613 2.919 1.859 12.217 0.3441 -0.1613 0.2132 +66517TIP3 H1 9614 2.988 1.793 12.218 1.4230 0.8979 -0.6040 +66517TIP3 H2 9615 2.860 1.830 12.148 -0.0657 -1.0839 0.9252 +66518TIP3 OH2 9616 3.545 4.446 10.480 0.0100 -0.5992 0.3589 +66518TIP3 H1 9617 3.594 4.391 10.541 2.0403 0.1152 -0.5560 +66518TIP3 H2 9618 3.583 4.428 10.394 -1.3359 0.0103 -0.4124 +66519TIP3 OH2 9619 9.596 0.215 14.515 -0.2958 0.0300 -0.2241 +66519TIP3 H1 9620 9.577 0.123 14.497 -0.6418 0.0096 0.2343 +66519TIP3 H2 9621 9.684 0.214 14.554 0.4810 0.0809 -1.8885 +66520TIP3 OH2 9622 7.289 10.867 9.925 -0.3209 0.2511 -0.0031 +66520TIP3 H1 9623 7.246 10.939 9.879 -1.2469 0.5890 1.3321 +66520TIP3 H2 9624 7.277 10.887 10.018 0.1907 -1.1643 0.4006 +66521TIP3 OH2 9625 5.153 6.093 13.237 -0.3529 -0.1720 0.2502 +66521TIP3 H1 9626 5.242 6.127 13.234 -0.7460 0.8797 0.2912 +66521TIP3 H2 9627 5.149 6.031 13.164 0.6195 -0.7952 0.6961 +66522TIP3 OH2 9628 11.386 0.628 11.251 0.2729 -0.4470 -0.2238 +66522TIP3 H1 9629 11.318 0.619 11.317 0.9643 -2.8661 0.2472 +66522TIP3 H2 9630 11.349 0.590 11.171 0.1124 0.7892 -0.7751 +66523TIP3 OH2 9631 0.375 9.101 9.445 -0.6443 0.1034 0.4098 +66523TIP3 H1 9632 0.402 9.014 9.474 0.3656 0.1823 -0.2714 +66523TIP3 H2 9633 0.349 9.088 9.353 1.0559 0.7992 -0.2014 +66524TIP3 OH2 9634 10.561 2.426 10.991 -0.5100 -0.2016 0.2034 +66524TIP3 H1 9635 10.567 2.516 11.021 -3.1792 0.3792 -0.7311 +66524TIP3 H2 9636 10.479 2.393 11.028 0.0892 -2.0611 0.0112 +66525TIP3 OH2 9637 0.368 10.068 8.533 -0.6715 0.2795 0.4383 +66525TIP3 H1 9638 0.394 10.153 8.496 -1.1368 0.0679 -0.3976 +66525TIP3 H2 9639 0.272 10.068 8.527 -0.6838 -0.2294 0.6081 +66526TIP3 OH2 9640 5.114 0.636 8.195 -0.2113 -0.0854 0.2219 +66526TIP3 H1 9641 5.078 0.723 8.207 2.5181 1.4992 -1.7928 +66526TIP3 H2 9642 5.141 0.608 8.282 -2.0233 0.5880 1.0430 +66527TIP3 OH2 9643 9.092 1.914 9.887 -0.7609 0.1356 0.4117 +66527TIP3 H1 9644 9.143 1.905 9.968 -1.5791 0.1625 0.9437 +66527TIP3 H2 9645 9.133 1.853 9.826 0.5070 0.8604 0.5084 +66528TIP3 OH2 9646 2.063 7.560 12.910 -0.8871 -0.6203 -0.7686 +66528TIP3 H1 9647 2.078 7.550 13.004 -0.4385 -2.4296 -0.9916 +66528TIP3 H2 9648 2.004 7.635 12.903 -4.3188 -2.8361 1.2946 +66529TIP3 OH2 9649 9.264 3.424 9.477 0.1830 0.1691 -0.6448 +66529TIP3 H1 9650 9.185 3.385 9.440 -0.5295 -0.9276 1.8831 +66529TIP3 H2 9651 9.233 3.506 9.517 0.7941 0.9039 -1.6128 +66530TIP3 OH2 9652 5.882 11.284 11.170 -0.7792 -0.1794 0.0769 +66530TIP3 H1 9653 5.893 11.303 11.264 0.4230 -1.0394 0.1320 +66530TIP3 H2 9654 5.796 11.243 11.164 -0.7759 -0.3212 0.8530 +66531TIP3 OH2 9655 9.086 7.650 10.027 0.2513 -0.3048 -0.5760 +66531TIP3 H1 9656 9.158 7.599 9.992 0.2760 -0.0907 -0.8331 +66531TIP3 H2 9657 9.010 7.624 9.975 0.0546 -0.8354 -0.0399 +66532TIP3 OH2 9658 8.055 9.427 10.820 -0.0666 0.2044 0.5456 +66532TIP3 H1 9659 8.001 9.380 10.756 -0.1309 1.5422 -0.4322 +66532TIP3 H2 9660 8.129 9.461 10.769 -0.2677 1.5361 1.0842 +66533TIP3 OH2 9661 0.450 6.987 10.590 0.7158 0.0952 -0.6773 +66533TIP3 H1 9662 0.486 7.055 10.533 0.6454 1.1945 0.5707 +66533TIP3 H2 9663 0.376 7.028 10.634 2.2949 0.1491 2.1542 +66534TIP3 OH2 9664 9.763 11.283 10.173 0.1925 -0.6705 -0.2624 +66534TIP3 H1 9665 9.691 11.221 10.165 -1.7528 1.2072 1.4859 +66534TIP3 H2 9666 9.840 11.235 10.141 -1.4585 -3.3899 -0.4362 +66535TIP3 OH2 9667 10.536 6.542 13.599 -0.3882 0.0566 -0.6772 +66535TIP3 H1 9668 10.581 6.479 13.543 -0.5765 -0.0444 -0.7157 +66535TIP3 H2 9669 10.460 6.570 13.548 0.0309 0.7931 -0.9240 +66536TIP3 OH2 9670 10.892 9.058 11.449 -0.1306 0.0449 -0.3947 +66536TIP3 H1 9671 10.810 9.079 11.494 -1.4598 -3.3916 -0.8605 +66536TIP3 H2 9672 10.891 9.113 11.371 -0.8313 1.6749 0.6973 +66537TIP3 OH2 9673 0.113 9.082 10.460 0.0841 1.2805 0.0393 +66537TIP3 H1 9674 0.177 9.015 10.483 -1.6766 -0.0471 1.2826 +66537TIP3 H2 9675 0.083 9.057 10.373 -1.1791 -0.0938 0.8345 +66538TIP3 OH2 9676 10.097 6.813 11.952 -0.0560 0.4535 0.2711 +66538TIP3 H1 9677 10.005 6.821 11.974 0.2126 1.6419 1.0620 +66538TIP3 H2 9678 10.120 6.723 11.976 -0.5668 0.7130 1.8784 +66539TIP3 OH2 9679 8.045 10.779 15.072 0.0808 0.1876 0.0494 +66539TIP3 H1 9680 8.056 10.862 15.118 -2.1617 0.5980 -0.0251 +66539TIP3 H2 9681 7.978 10.733 15.122 1.5195 -1.7446 0.2655 +66540TIP3 OH2 9682 10.383 6.273 10.877 0.5020 -0.5663 -0.2233 +66540TIP3 H1 9683 10.446 6.345 10.881 -1.1940 1.0628 -1.0340 +66540TIP3 H2 9684 10.412 6.220 10.802 0.1942 0.9346 -1.4527 +66541TIP3 OH2 9685 10.002 3.535 9.534 0.4241 -0.5523 -0.1671 +66541TIP3 H1 9686 9.927 3.490 9.494 1.0664 -0.6926 -1.2721 +66541TIP3 H2 9687 9.989 3.627 9.511 0.4180 -0.5282 -0.0674 +66542TIP3 OH2 9688 8.677 9.146 9.465 0.0430 -0.4851 0.1313 +66542TIP3 H1 9689 8.607 9.110 9.520 -2.0395 3.5814 0.5097 +66542TIP3 H2 9690 8.635 9.160 9.380 0.2210 2.1429 0.4026 +66543TIP3 OH2 9691 11.241 11.469 11.003 -0.2981 -0.0767 0.0289 +66543TIP3 H1 9692 11.209 11.545 10.955 2.8795 2.1270 1.0622 +66543TIP3 H2 9693 11.293 11.420 10.939 0.8710 0.8389 0.2335 +66544TIP3 OH2 9694 2.292 1.726 10.298 -0.2196 -0.0068 -0.5115 +66544TIP3 H1 9695 2.326 1.812 10.323 -0.1569 0.0139 -0.6620 +66544TIP3 H2 9696 2.204 1.723 10.335 0.3503 -0.5120 0.8543 +66545TIP3 OH2 9697 10.367 10.850 14.687 -0.3137 0.1562 -0.0983 +66545TIP3 H1 9698 10.456 10.816 14.696 -0.1760 -0.4709 -2.8298 +66545TIP3 H2 9699 10.366 10.930 14.739 1.0485 -1.1100 2.0247 +66546TIP3 OH2 9700 1.582 1.773 10.839 -0.4513 -0.0717 0.2976 +66546TIP3 H1 9701 1.596 1.705 10.773 -0.6189 -0.2708 0.4619 +66546TIP3 H2 9702 1.622 1.737 10.918 1.2194 0.8680 -0.0833 +66547TIP3 OH2 9703 1.046 10.212 11.732 -0.2840 -0.4168 -0.3687 +66547TIP3 H1 9704 0.959 10.236 11.702 -0.1998 1.1607 0.5474 +66547TIP3 H2 9705 1.035 10.192 11.825 0.3809 0.1504 -0.1593 +66548TIP3 OH2 9706 9.575 1.517 14.122 0.1670 -0.1297 -0.0930 +66548TIP3 H1 9707 9.549 1.573 14.048 0.1963 0.2355 0.1722 +66548TIP3 H2 9708 9.649 1.563 14.161 1.5293 -1.3769 -1.1023 +66549TIP3 OH2 9709 1.511 8.993 8.357 -0.3892 -0.8048 0.5432 +66549TIP3 H1 9710 1.428 8.973 8.313 -0.1982 -2.1899 0.7899 +66549TIP3 H2 9711 1.570 8.922 8.332 0.1346 -0.8972 1.9457 +66550TIP3 OH2 9712 3.733 6.797 15.334 0.4164 -0.0930 -0.7575 +66550TIP3 H1 9713 3.726 6.779 15.428 0.3596 2.0000 -0.3127 +66550TIP3 H2 9714 3.806 6.743 15.305 -1.1945 -2.8090 -0.1048 +66551TIP3 OH2 9715 6.174 2.811 11.255 -0.0989 -0.0918 0.0965 +66551TIP3 H1 9716 6.199 2.879 11.193 -2.6552 -1.0672 -2.2090 +66551TIP3 H2 9717 6.131 2.858 11.326 -0.0044 0.8300 -0.4399 +66552TIP3 OH2 9718 2.683 8.578 10.273 0.4008 -0.3485 0.0656 +66552TIP3 H1 9719 2.593 8.576 10.306 0.1340 0.4610 -0.5872 +66552TIP3 H2 9720 2.679 8.534 10.188 0.8093 -1.1368 0.4447 +66553TIP3 OH2 9721 9.602 1.313 10.519 -0.1749 0.5765 -0.0128 +66553TIP3 H1 9722 9.574 1.238 10.467 2.1369 -0.4639 0.1133 +66553TIP3 H2 9723 9.611 1.384 10.456 -1.7415 0.5919 -0.2469 +66554TIP3 OH2 9724 0.446 1.248 8.586 0.0896 0.2032 0.1871 +66554TIP3 H1 9725 0.421 1.191 8.659 -0.4427 -0.4417 -0.4839 +66554TIP3 H2 9726 0.385 1.225 8.515 0.0492 1.4101 -0.1947 +66555TIP3 OH2 9727 2.733 6.476 9.342 -0.2245 -0.1834 -0.7354 +66555TIP3 H1 9728 2.825 6.483 9.317 0.2071 -1.4168 0.3724 +66555TIP3 H2 9729 2.729 6.398 9.398 -1.2586 1.7200 2.1118 +66556TIP3 OH2 9730 6.935 11.112 9.995 0.1965 -0.0156 -1.0537 +66556TIP3 H1 9731 6.843 11.090 10.007 0.3248 -0.7277 -1.3213 +66556TIP3 H2 9732 6.971 11.115 10.084 -0.6030 2.7243 -0.7395 +66557TIP3 OH2 9733 7.574 4.138 12.171 -0.0883 0.3363 0.3305 +66557TIP3 H1 9734 7.491 4.185 12.181 -0.3938 -0.2407 0.5128 +66557TIP3 H2 9735 7.555 4.049 12.198 0.6006 0.2016 0.3914 +66558TIP3 OH2 9736 6.861 8.170 12.988 0.1912 -0.2870 0.1847 +66558TIP3 H1 9737 6.895 8.229 12.922 1.3225 -0.1384 0.8784 +66558TIP3 H2 9738 6.768 8.192 12.994 0.2225 0.1663 -0.8519 +66559TIP3 OH2 9739 0.153 2.631 13.120 0.2689 0.3519 0.1955 +66559TIP3 H1 9740 0.235 2.589 13.145 -0.2340 0.2665 1.7840 +66559TIP3 H2 9741 0.135 2.694 13.190 -1.3782 -0.1352 0.2550 +66560TIP3 OH2 9742 10.715 6.464 9.187 0.1998 -0.0331 -0.2979 +66560TIP3 H1 9743 10.702 6.429 9.099 0.8840 -1.2760 0.0787 +66560TIP3 H2 9744 10.661 6.408 9.244 0.4375 0.2205 0.1866 +66561TIP3 OH2 9745 0.754 5.435 10.766 -0.5328 -0.1402 -0.4216 +66561TIP3 H1 9746 0.801 5.352 10.775 0.3694 0.4748 1.0124 +66561TIP3 H2 9747 0.704 5.426 10.686 0.4980 -1.6084 -0.9433 +66562TIP3 OH2 9748 7.313 3.274 11.653 0.0481 0.0468 0.1524 +66562TIP3 H1 9749 7.233 3.222 11.661 0.0128 -0.3378 -2.1343 +66562TIP3 H2 9750 7.384 3.213 11.672 -0.0400 -0.6228 -1.5829 +66563TIP3 OH2 9751 7.674 8.238 13.128 0.4113 -0.1987 0.6711 +66563TIP3 H1 9752 7.610 8.167 13.118 1.3622 -0.9865 -0.0214 +66563TIP3 H2 9753 7.633 8.298 13.190 -1.2261 -0.4076 -0.1387 +66564TIP3 OH2 9754 10.575 6.108 14.000 0.0280 -0.6648 0.2534 +66564TIP3 H1 9755 10.572 6.201 14.023 -2.5525 -0.1058 -1.7890 +66564TIP3 H2 9756 10.660 6.096 13.959 0.7184 0.5899 1.2564 +66565TIP3 OH2 9757 7.414 10.871 12.729 0.2309 -0.0578 -0.7324 +66565TIP3 H1 9758 7.404 10.807 12.799 0.5031 -0.7246 -1.2871 +66565TIP3 H2 9759 7.324 10.888 12.699 -0.1073 1.8154 1.1207 +66566TIP3 OH2 9760 2.715 0.709 9.741 0.2088 -0.5068 -0.5379 +66566TIP3 H1 9761 2.655 0.728 9.670 -0.5277 2.0557 0.6528 +66566TIP3 H2 9762 2.800 0.740 9.710 -0.0334 0.2236 -0.5041 +66567TIP3 OH2 9763 7.447 4.454 11.915 0.5939 0.1531 0.1801 +66567TIP3 H1 9764 7.356 4.483 11.918 0.0458 -1.4080 -0.4417 +66567TIP3 H2 9765 7.450 4.391 11.843 1.5757 -1.7575 1.8146 +66568TIP3 OH2 9766 1.204 2.359 10.541 0.5496 0.0533 -0.0894 +66568TIP3 H1 9767 1.258 2.280 10.555 1.5744 0.7076 -0.1994 +66568TIP3 H2 9768 1.254 2.429 10.583 0.7417 1.0230 -1.8464 +66569TIP3 OH2 9769 4.190 11.248 11.819 -0.3148 0.6272 -0.4337 +66569TIP3 H1 9770 4.162 11.237 11.910 -0.8709 -0.1279 -0.6886 +66569TIP3 H2 9771 4.214 11.160 11.790 0.5648 0.9718 -0.8024 +66570TIP3 OH2 9772 0.765 5.527 9.228 -0.4460 -0.1543 -0.0287 +66570TIP3 H1 9773 0.696 5.592 9.244 0.6389 1.2964 -1.0061 +66570TIP3 H2 9774 0.766 5.516 9.133 0.7557 -0.0666 -0.0339 +66571TIP3 OH2 9775 1.571 2.048 8.189 0.5196 -0.3476 0.6603 +66571TIP3 H1 9776 1.667 2.045 8.200 0.7090 -1.9926 -0.8850 +66571TIP3 H2 9777 1.544 1.957 8.203 -0.4728 -0.4133 -1.3822 +66572TIP3 OH2 9778 0.042 9.269 14.109 0.4186 0.7299 -0.1914 +66572TIP3 H1 9779 0.019 9.229 14.025 -1.2780 1.4217 -0.0938 +66572TIP3 H2 9780 0.116 9.218 14.141 -0.7717 -1.4329 -0.7171 +66573TIP3 OH2 9781 2.860 1.033 10.159 -0.0860 -0.6285 -0.0495 +66573TIP3 H1 9782 2.826 0.943 10.161 -0.1719 -0.7179 -2.5683 +66573TIP3 H2 9783 2.946 1.026 10.199 0.4320 -2.1478 -1.2976 +66574TIP3 OH2 9784 0.444 4.182 8.772 0.1496 0.1069 0.0664 +66574TIP3 H1 9785 0.441 4.092 8.739 -1.4699 0.0941 0.1505 +66574TIP3 H2 9786 0.395 4.178 8.854 0.1582 1.0477 0.1260 +66575TIP3 OH2 9787 7.875 6.442 12.895 -0.2414 0.2129 0.4525 +66575TIP3 H1 9788 7.961 6.484 12.894 -0.7264 1.2918 -1.8126 +66575TIP3 H2 9789 7.813 6.513 12.877 -1.3161 -1.0002 -0.9408 +66576TIP3 OH2 9790 11.363 6.562 9.572 -0.8895 -0.1081 0.8530 +66576TIP3 H1 9791 11.348 6.636 9.631 0.7204 0.4682 0.5746 +66576TIP3 H2 9792 11.337 6.485 9.623 -0.3326 0.4530 2.0047 +66577TIP3 OH2 9793 6.079 1.579 14.083 -0.5362 -0.3583 -0.4874 +66577TIP3 H1 9794 6.070 1.573 13.988 1.3825 0.9868 -0.8177 +66577TIP3 H2 9795 6.110 1.493 14.110 1.6405 0.0525 -1.5036 +66578TIP3 OH2 9796 11.498 7.047 13.854 -0.4395 -0.1141 0.1677 +66578TIP3 H1 9797 11.551 6.997 13.915 -1.0759 -0.2448 0.6311 +66578TIP3 H2 9798 11.409 7.013 13.866 -0.6102 -0.0100 -0.6967 +66579TIP3 OH2 9799 0.072 11.442 9.654 -0.1487 0.3121 0.1418 +66579TIP3 H1 9800 0.128 11.396 9.716 0.1226 0.3433 -0.0790 +66579TIP3 H2 9801 0.014 11.496 9.709 1.1112 1.5307 0.3284 +66580TIP3 OH2 9802 5.696 10.003 9.170 0.3874 -0.4620 0.0247 +66580TIP3 H1 9803 5.612 10.015 9.127 -0.1684 -0.1634 1.1654 +66580TIP3 H2 9804 5.726 10.092 9.191 0.6853 -0.5966 0.1839 +66581TIP3 OH2 9805 2.088 8.896 14.259 0.1572 -0.2546 -0.1820 +66581TIP3 H1 9806 2.161 8.957 14.247 -0.6479 0.8350 0.2806 +66581TIP3 H2 9807 2.125 8.825 14.312 0.6318 0.8234 0.9914 +66582TIP3 OH2 9808 7.975 0.320 10.866 0.9858 0.3251 -0.1230 +66582TIP3 H1 9809 7.907 0.368 10.912 -0.7582 0.3166 -2.5331 +66582TIP3 H2 9810 8.040 0.300 10.934 -0.8169 1.3482 2.0333 +66583TIP3 OH2 9811 3.731 4.603 13.425 0.4077 -0.6193 -0.2407 +66583TIP3 H1 9812 3.789 4.548 13.373 0.1578 0.1783 -1.4044 +66583TIP3 H2 9813 3.644 4.569 13.408 0.2020 0.4022 -1.3592 +66584TIP3 OH2 9814 0.769 5.272 13.577 0.1675 0.4622 -0.0875 +66584TIP3 H1 9815 0.726 5.295 13.659 1.0359 -2.7541 1.4174 +66584TIP3 H2 9816 0.839 5.337 13.569 -0.5604 1.4588 1.1532 +66585TIP3 OH2 9817 3.943 2.980 14.940 -0.1105 0.4318 0.2533 +66585TIP3 H1 9818 3.865 2.985 14.996 -1.2923 -2.1331 -0.9803 +66585TIP3 H2 9819 3.969 3.071 14.927 -1.6433 1.2781 2.3785 +66586TIP3 OH2 9820 10.097 11.429 10.386 -0.2038 -0.2428 -0.4377 +66586TIP3 H1 9821 10.003 11.410 10.393 -0.5491 0.8068 -1.8966 +66586TIP3 H2 9822 10.109 11.509 10.437 -0.0072 -0.6022 0.0918 +66587TIP3 OH2 9823 10.254 5.303 10.099 0.7009 0.1515 0.3733 +66587TIP3 H1 9824 10.345 5.297 10.129 1.2759 0.4553 -1.2087 +66587TIP3 H2 9825 10.261 5.311 10.003 -1.0712 -1.9182 0.0130 +66588TIP3 OH2 9826 1.656 8.286 10.748 -0.4526 -0.5398 0.0004 +66588TIP3 H1 9827 1.615 8.238 10.820 -1.6764 0.2089 -0.1614 +66588TIP3 H2 9828 1.590 8.287 10.680 0.3873 -0.5180 -0.8311 +66589TIP3 OH2 9829 2.830 4.131 13.309 -0.6443 0.1043 -0.5262 +66589TIP3 H1 9830 2.887 4.057 13.331 -2.4305 -1.6707 -1.5174 +66589TIP3 H2 9831 2.862 4.202 13.364 1.0944 -1.4088 0.5774 +66590TIP3 OH2 9832 6.211 7.192 12.040 -0.0842 0.5344 -0.2797 +66590TIP3 H1 9833 6.120 7.213 12.061 -0.5310 -2.2276 0.9157 +66590TIP3 H2 9834 6.261 7.232 12.111 -0.8863 -1.9154 1.8294 +66591TIP3 OH2 9835 2.762 1.786 10.009 -0.7012 0.0890 -0.5253 +66591TIP3 H1 9836 2.801 1.699 9.997 0.0445 0.2930 0.2742 +66591TIP3 H2 9837 2.686 1.786 9.951 -0.3994 -0.8949 -0.9598 +66592TIP3 OH2 9838 8.406 4.715 13.785 -0.1084 0.2383 -0.2583 +66592TIP3 H1 9839 8.440 4.743 13.700 -0.9241 1.2730 -0.2665 +66592TIP3 H2 9840 8.322 4.760 13.794 0.0832 0.3672 1.2147 +66593TIP3 OH2 9841 7.705 2.189 11.835 -0.5029 -0.0069 0.9660 +66593TIP3 H1 9842 7.664 2.102 11.840 -1.4742 0.3011 -0.7284 +66593TIP3 H2 9843 7.741 2.193 11.747 0.6299 0.8646 1.4513 +66594TIP3 OH2 9844 5.974 10.013 8.728 0.2947 -0.2521 0.4820 +66594TIP3 H1 9845 5.988 10.079 8.796 -1.2566 0.1969 0.4026 +66594TIP3 H2 9846 5.977 10.062 8.646 2.1846 -0.7952 0.1627 +66595TIP3 OH2 9847 4.603 10.308 11.513 0.6323 -0.6204 0.2909 +66595TIP3 H1 9848 4.552 10.273 11.586 -1.1269 0.9678 -0.0915 +66595TIP3 H2 9849 4.541 10.310 11.440 0.9060 2.2040 0.0221 +66596TIP3 OH2 9850 3.485 9.524 8.690 0.9843 0.4838 0.2669 +66596TIP3 H1 9851 3.547 9.456 8.662 0.2784 0.0328 -0.2341 +66596TIP3 H2 9852 3.498 9.530 8.784 1.9112 0.5156 0.1534 +66597TIP3 OH2 9853 4.312 9.420 14.855 -0.5246 0.1344 0.1326 +66597TIP3 H1 9854 4.253 9.460 14.919 0.5708 -0.1976 1.3890 +66597TIP3 H2 9855 4.272 9.440 14.770 -1.7557 1.0093 0.8833 +66598TIP3 OH2 9856 1.420 3.877 13.628 -0.4878 -0.2135 -0.0672 +66598TIP3 H1 9857 1.502 3.849 13.670 -1.2415 1.0436 2.4698 +66598TIP3 H2 9858 1.365 3.799 13.627 0.6412 -1.0367 -1.6660 +66599TIP3 OH2 9859 6.843 8.491 12.000 0.1905 0.4808 0.0812 +66599TIP3 H1 9860 6.905 8.549 12.044 -0.1265 0.3164 0.7559 +66599TIP3 H2 9861 6.860 8.504 11.907 0.2711 1.4927 0.2294 +66600TIP3 OH2 9862 1.866 8.372 14.688 -0.8678 0.1567 -0.1189 +66600TIP3 H1 9863 1.817 8.302 14.645 -0.1883 0.0937 -0.8008 +66600TIP3 H2 9864 1.949 8.332 14.715 -0.1202 0.8846 -1.2558 +66601TIP3 OH2 9865 9.596 8.129 13.916 0.0212 0.1011 0.1662 +66601TIP3 H1 9866 9.625 8.220 13.910 2.5740 -0.7030 -1.7200 +66601TIP3 H2 9867 9.521 8.131 13.975 0.1643 3.3618 0.4121 +66602TIP3 OH2 9868 11.217 9.230 12.590 0.2538 0.0708 -0.2844 +66602TIP3 H1 9869 11.249 9.280 12.515 0.6204 -0.1456 -0.2689 +66602TIP3 H2 9870 11.168 9.157 12.552 1.3640 -0.6678 -0.3327 +66603TIP3 OH2 9871 9.172 11.065 12.326 0.2164 -0.0222 -0.7067 +66603TIP3 H1 9872 9.124 11.001 12.274 2.3651 -1.0315 -1.5412 +66603TIP3 H2 9873 9.201 11.016 12.403 -0.2235 0.6332 -0.1110 +66604TIP3 OH2 9874 4.943 11.155 12.185 -0.0348 -0.2090 0.3951 +66604TIP3 H1 9875 4.987 11.081 12.143 0.9489 0.9728 -0.7141 +66604TIP3 H2 9876 4.995 11.172 12.263 -0.9854 -1.4393 1.3391 +66605TIP3 OH2 9877 8.439 9.653 12.998 0.2991 -0.0044 0.3242 +66605TIP3 H1 9878 8.402 9.645 12.910 0.0231 1.0720 0.3221 +66605TIP3 H2 9879 8.532 9.671 12.983 0.8435 -2.5454 0.3269 +66606TIP3 OH2 9880 6.611 3.188 10.117 -0.0537 -0.1192 0.1114 +66606TIP3 H1 9881 6.633 3.124 10.184 2.9120 0.9454 0.2686 +66606TIP3 H2 9882 6.628 3.142 10.034 1.6651 0.2809 0.2165 +66607TIP3 OH2 9883 0.681 7.455 10.893 -0.2460 -0.3041 -0.2138 +66607TIP3 H1 9884 0.637 7.437 10.810 -0.6705 0.0201 -0.0642 +66607TIP3 H2 9885 0.738 7.530 10.875 1.0176 -1.3320 -0.6648 +66608TIP3 OH2 9886 5.119 5.401 8.524 0.4394 0.0976 -0.2879 +66608TIP3 H1 9887 5.170 5.356 8.591 -0.6081 0.9972 1.1735 +66608TIP3 H2 9888 5.039 5.428 8.570 -0.7647 -0.1212 -2.1613 +66609TIP3 OH2 9889 7.269 1.635 9.555 0.1321 0.7129 0.5066 +66609TIP3 H1 9890 7.232 1.685 9.482 -0.8756 0.2858 0.7017 +66609TIP3 H2 9891 7.302 1.701 9.615 1.7796 1.0649 -0.7057 +66610TIP3 OH2 9892 8.097 2.254 14.941 -0.3427 0.0072 0.0599 +66610TIP3 H1 9893 8.021 2.298 14.980 0.5173 0.7982 0.8876 +66610TIP3 H2 9894 8.119 2.306 14.864 -0.8764 -0.4680 -0.4308 +66611TIP3 OH2 9895 2.396 3.494 11.768 -0.3690 -0.2220 0.0951 +66611TIP3 H1 9896 2.308 3.461 11.750 -0.9834 0.8280 1.0366 +66611TIP3 H2 9897 2.453 3.417 11.761 -1.4944 -1.1046 0.4382 +66612TIP3 OH2 9898 10.290 5.668 10.060 0.4236 -0.2876 0.5766 +66612TIP3 H1 9899 10.272 5.627 9.976 -1.3926 -0.8072 1.1728 +66612TIP3 H2 9900 10.382 5.648 10.078 0.8603 -0.1010 -1.2928 +66613TIP3 OH2 9901 9.221 6.117 14.492 0.6943 0.1661 0.3735 +66613TIP3 H1 9902 9.242 6.073 14.574 0.6602 -0.2233 0.1740 +66613TIP3 H2 9903 9.277 6.195 14.492 0.8817 0.0350 0.6467 +66614TIP3 OH2 9904 4.696 6.884 12.997 -1.0561 -0.0059 -0.3019 +66614TIP3 H1 9905 4.762 6.816 13.012 -2.0366 -0.8657 0.2242 +66614TIP3 H2 9906 4.743 6.952 12.948 0.3186 -0.4077 0.3980 +66615TIP3 OH2 9907 2.065 6.141 14.521 0.2126 0.3667 -0.0882 +66615TIP3 H1 9908 2.028 6.176 14.440 -1.7035 -0.5740 0.3276 +66615TIP3 H2 9909 2.055 6.213 14.585 1.5092 1.0209 -0.5748 +66616TIP3 OH2 9910 8.452 9.257 12.852 -0.5348 -0.3538 -0.5210 +66616TIP3 H1 9911 8.535 9.281 12.809 1.4915 -1.7036 2.3286 +66616TIP3 H2 9912 8.389 9.320 12.817 1.4156 0.2113 -3.5084 +66617TIP3 OH2 9913 5.538 4.088 13.856 0.7544 0.8837 -0.1019 +66617TIP3 H1 9914 5.566 4.125 13.940 -0.4106 1.2288 0.1594 +66617TIP3 H2 9915 5.471 4.149 13.825 -0.3076 -0.3198 -0.2700 +66618TIP3 OH2 9916 10.437 6.137 8.811 0.2614 -0.0846 0.3630 +66618TIP3 H1 9917 10.464 6.223 8.777 1.1154 0.3439 2.0486 +66618TIP3 H2 9918 10.380 6.102 8.742 1.5720 0.9130 -1.3143 +66619TIP3 OH2 9919 5.432 8.338 13.545 -0.5474 0.1189 0.0797 +66619TIP3 H1 9920 5.362 8.404 13.550 -1.4519 -0.8087 0.0974 +66619TIP3 H2 9921 5.492 8.371 13.480 0.0339 1.9008 1.4481 +66620TIP3 OH2 9922 4.644 0.918 13.464 -0.0289 -0.0131 -0.3302 +66620TIP3 H1 9923 4.567 0.971 13.444 0.3902 0.5910 -0.3469 +66620TIP3 H2 9924 4.624 0.832 13.427 0.1451 0.6864 -2.1254 +66621TIP3 OH2 9925 3.200 10.841 14.104 -0.4125 0.5160 -0.2637 +66621TIP3 H1 9926 3.291 10.868 14.116 -0.7805 1.4542 0.5000 +66621TIP3 H2 9927 3.206 10.756 14.060 0.7830 1.5826 -2.2766 +66622TIP3 OH2 9928 1.605 10.636 13.049 -0.3241 -0.4166 0.5229 +66622TIP3 H1 9929 1.682 10.691 13.038 -0.3092 -0.4823 0.2894 +66622TIP3 H2 9930 1.543 10.691 13.098 0.0662 -0.5590 1.1836 +66623TIP3 OH2 9931 5.366 1.562 12.408 0.4857 0.4857 0.4597 +66623TIP3 H1 9932 5.353 1.508 12.486 1.8494 0.5645 0.7732 +66623TIP3 H2 9933 5.399 1.502 12.342 -0.5601 0.4413 -0.0444 +66624TIP3 OH2 9934 1.860 9.326 12.457 -0.3983 0.3268 0.0196 +66624TIP3 H1 9935 1.882 9.240 12.420 0.1762 0.2756 0.4700 +66624TIP3 H2 9936 1.814 9.371 12.387 3.0131 1.2913 -1.8311 +66625TIP3 OH2 9937 2.418 9.807 11.380 -0.3647 0.4902 0.1278 +66625TIP3 H1 9938 2.476 9.831 11.308 -0.8564 2.6576 0.3829 +66625TIP3 H2 9939 2.465 9.834 11.459 -0.1162 -1.2552 0.6117 +66626TIP3 OH2 9940 9.186 10.923 14.300 0.1738 0.2548 0.1284 +66626TIP3 H1 9941 9.201 11.016 14.284 -0.2832 0.2201 -0.5141 +66626TIP3 H2 9942 9.097 10.918 14.336 0.0833 0.0379 -0.1207 +66627TIP3 OH2 9943 7.684 0.744 14.380 -0.3185 0.6197 -0.1094 +66627TIP3 H1 9944 7.733 0.779 14.306 -1.7307 0.8064 -0.9816 +66627TIP3 H2 9945 7.751 0.723 14.445 1.0901 -0.7276 -1.8922 +66628TIP3 OH2 9946 9.444 3.801 7.812 0.7135 -0.0039 0.8175 +66628TIP3 H1 9947 9.410 3.860 7.745 2.3773 1.8634 1.5280 +66628TIP3 H2 9948 9.429 3.847 7.895 1.2260 -1.0155 1.4968 +66629TIP3 OH2 9949 10.340 3.240 12.042 0.6650 0.7720 -0.5209 +66629TIP3 H1 9950 10.330 3.302 12.115 0.3627 1.5612 -1.2111 +66629TIP3 H2 9951 10.270 3.177 12.055 0.2379 1.2490 -0.4506 +66630TIP3 OH2 9952 1.377 8.122 12.413 0.4258 0.1151 -0.2915 +66630TIP3 H1 9953 1.408 8.193 12.469 0.8562 0.4740 -0.9704 +66630TIP3 H2 9954 1.287 8.106 12.442 -1.0655 3.4439 -2.4958 +66631TIP3 OH2 9955 2.331 7.757 13.215 -0.3983 -0.9525 0.2431 +66631TIP3 H1 9956 2.315 7.744 13.309 1.1895 -2.4394 0.3479 +66631TIP3 H2 9957 2.401 7.823 13.212 -0.6480 -0.6896 0.0699 +66632TIP3 OH2 9958 5.107 4.661 9.825 0.1987 0.6766 0.3417 +66632TIP3 H1 9959 5.014 4.684 9.819 -0.0656 -0.2136 0.7268 +66632TIP3 H2 9960 5.145 4.728 9.881 -0.4397 0.4786 1.0298 +66633TIP3 OH2 9961 7.802 10.011 12.300 0.1202 0.6045 -0.0591 +66633TIP3 H1 9962 7.748 9.963 12.362 -1.6656 -0.7872 -2.4731 +66633TIP3 H2 9963 7.888 9.972 12.307 0.1543 0.9561 1.9469 +66634TIP3 OH2 9964 0.931 6.145 7.835 0.2758 -0.0472 0.7544 +66634TIP3 H1 9965 0.854 6.145 7.778 -1.4253 -0.3920 2.9109 +66634TIP3 H2 9966 0.969 6.232 7.824 -0.4398 0.1552 -0.3217 +66635TIP3 OH2 9967 2.011 10.559 11.083 0.6349 -0.2936 0.3446 +66635TIP3 H1 9968 2.102 10.589 11.080 0.3254 0.5950 -0.3392 +66635TIP3 H2 9969 2.003 10.499 11.008 0.3361 0.5837 -0.3398 +66636TIP3 OH2 9970 7.163 3.710 13.200 -0.8086 0.3747 0.3141 +66636TIP3 H1 9971 7.206 3.641 13.251 -1.3819 0.3939 0.8314 +66636TIP3 H2 9972 7.222 3.785 13.208 0.0399 -0.1569 -0.6057 +66637TIP3 OH2 9973 8.104 0.613 8.958 -0.1274 -0.6635 -0.2750 +66637TIP3 H1 9974 8.193 0.597 8.990 -0.7549 -0.2331 1.8246 +66637TIP3 H2 9975 8.116 0.670 8.883 1.3552 -0.1140 0.3381 +66638TIP3 OH2 9976 1.588 6.178 14.059 -0.2233 -0.4826 0.5741 +66638TIP3 H1 9977 1.512 6.179 14.118 0.7010 -0.6503 1.8189 +66638TIP3 H2 9978 1.625 6.090 14.071 0.5685 -0.1584 0.5315 +66639TIP3 OH2 9979 1.264 5.945 11.815 0.2501 -0.2057 -0.2619 +66639TIP3 H1 9980 1.202 5.961 11.745 -0.1907 -2.2056 -0.3568 +66639TIP3 H2 9981 1.222 5.882 11.872 1.8434 -0.9786 0.1280 +66640TIP3 OH2 9982 11.268 0.527 11.028 -0.4643 -0.2745 -0.4857 +66640TIP3 H1 9983 11.178 0.529 10.995 -0.7558 -0.4286 0.2804 +66640TIP3 H2 9984 11.280 0.437 11.058 -0.1834 -0.1501 -0.2287 +66641TIP3 OH2 9985 5.993 6.190 9.748 0.2011 -0.1728 0.0377 +66641TIP3 H1 9986 5.934 6.117 9.729 -0.9074 0.4368 0.9827 +66641TIP3 H2 9987 6.031 6.169 9.834 0.3843 0.0465 0.0110 +66642TIP3 OH2 9988 6.999 2.025 9.532 0.3205 0.4884 -1.2981 +66642TIP3 H1 9989 6.927 2.088 9.544 1.1157 1.6539 -2.4035 +66642TIP3 H2 9990 7.075 2.079 9.513 1.3900 -0.7638 -0.6770 +66643TIP3 OH2 9991 4.121 6.489 10.029 0.7037 -0.1116 -0.0855 +66643TIP3 H1 9992 4.210 6.472 9.999 1.4256 1.1075 1.2215 +66643TIP3 H2 9993 4.128 6.487 10.125 -0.6567 0.1119 0.0310 +66644TIP3 OH2 9994 7.035 2.904 11.802 0.0209 0.1199 0.3484 +66644TIP3 H1 9995 7.065 2.954 11.726 1.9103 -1.7618 -0.2445 +66644TIP3 H2 9996 6.987 2.968 11.855 0.1355 1.9095 -1.5544 +66645TIP3 OH2 9997 7.223 0.679 12.729 0.2469 0.1551 -0.2423 +66645TIP3 H1 9998 7.175 0.711 12.805 1.0041 2.9694 -0.8466 +66645TIP3 H2 9999 7.160 0.623 12.683 -0.3587 -1.2705 2.1323 +66646TIP3 OH210000 7.721 11.034 7.400 0.3760 0.3433 0.3617 +66646TIP3 H110001 7.778 10.973 7.354 1.0799 0.1498 1.4591 +66646TIP3 H210002 7.650 10.979 7.434 0.4044 0.3175 0.3785 +66647TIP3 OH210003 6.876 4.132 8.369 -0.2638 -0.3240 0.1956 +66647TIP3 H110004 6.962 4.113 8.331 -0.2131 0.4283 -0.0825 +66647TIP3 H210005 6.832 4.047 8.371 -0.3274 -0.3926 -1.7221 +66648TIP3 OH210006 3.984 1.893 12.360 -0.2126 -0.0219 -0.3746 +66648TIP3 H110007 4.018 1.980 12.382 -1.1951 -0.1605 1.9982 +66648TIP3 H210008 3.918 1.910 12.293 1.4999 0.7047 -1.9492 +66649TIP3 OH210009 6.953 3.950 13.799 0.0825 -0.2404 0.0253 +66649TIP3 H110010 6.926 3.964 13.890 0.9911 2.6347 -0.0427 +66649TIP3 H210011 6.870 3.945 13.751 -0.3983 0.1327 0.7808 +66650TIP3 OH210012 11.375 11.211 12.926 -0.2429 0.4127 0.0244 +66650TIP3 H110013 11.283 11.208 12.897 0.1529 -0.1908 -1.2657 +66650TIP3 H210014 11.411 11.288 12.883 0.5004 -0.8047 -1.6459 +66651TIP3 OH210015 0.781 4.715 12.985 0.2204 -0.3562 -0.1930 +66651TIP3 H110016 0.830 4.768 13.047 0.9456 -0.2848 -0.8204 +66651TIP3 H210017 0.819 4.628 12.992 -0.6214 -0.6872 0.4545 +66652TIP3 OH210018 6.828 3.097 13.487 0.6035 -0.6346 0.4755 +66652TIP3 H110019 6.820 3.180 13.440 -1.4731 -1.2841 -0.4392 +66652TIP3 H210020 6.739 3.065 13.494 1.4111 -3.2504 -0.0518 +66653TIP3 OH210021 6.473 1.494 13.481 0.6175 -0.1535 0.2127 +66653TIP3 H110022 6.390 1.530 13.449 -0.2700 -1.2558 1.1970 +66653TIP3 H210023 6.529 1.570 13.495 -1.2737 0.9126 2.4429 +66654TIP3 OH210024 7.257 1.030 12.984 0.0582 -0.0268 0.2383 +66654TIP3 H110025 7.219 0.943 12.996 2.4640 -0.8628 2.7192 +66654TIP3 H210026 7.191 1.090 13.019 -1.3229 -0.8449 -0.8305 +66655TIP3 OH210027 8.605 8.181 10.268 0.0579 -0.1105 0.5584 +66655TIP3 H110028 8.537 8.245 10.253 -0.7649 -1.2205 -0.6486 +66655TIP3 H210029 8.677 8.231 10.306 0.0045 1.7931 -1.6464 +66656TIP3 OH210030 4.302 6.727 9.109 0.2239 -0.7578 0.1698 +66656TIP3 H110031 4.342 6.644 9.134 3.3050 -0.0204 -1.7174 +66656TIP3 H210032 4.330 6.788 9.178 0.2662 -0.7399 0.1369 +66657TIP3 OH210033 6.777 0.725 13.251 -0.3764 0.5479 -0.2488 +66657TIP3 H110034 6.693 0.737 13.295 -0.4788 0.2252 -0.3556 +66657TIP3 H210035 6.840 0.769 13.309 -0.3213 -0.9335 0.8736 +66658TIP3 OH210036 6.765 2.142 9.626 -0.0244 0.7438 -0.0095 +66658TIP3 H110037 6.729 2.199 9.558 -0.5527 0.6142 0.1568 +66658TIP3 H210038 6.688 2.109 9.673 0.2868 0.0270 0.0078 +66659TIP3 OH210039 1.506 2.860 13.580 -0.3062 -0.3495 -0.1141 +66659TIP3 H110040 1.521 2.941 13.629 0.0896 -0.7492 0.4376 +66659TIP3 H210041 1.577 2.857 13.516 1.9856 -2.0857 2.2884 +66660TIP3 OH210042 11.413 1.802 8.539 0.0046 0.0309 -0.4757 +66660TIP3 H110043 11.343 1.757 8.492 -0.2031 -0.6555 0.4657 +66660TIP3 H210044 11.417 1.889 8.499 -1.0095 -0.1090 -0.9045 +66661TIP3 OH210045 7.906 4.573 14.835 0.3609 -0.6980 -0.8937 +66661TIP3 H110046 7.812 4.589 14.836 0.5432 0.5166 0.5217 +66661TIP3 H210047 7.915 4.481 14.860 -0.4326 -0.5645 -0.0379 +66662TIP3 OH210048 11.218 6.713 10.102 0.2984 0.3891 0.1178 +66662TIP3 H110049 11.187 6.712 10.011 1.3787 1.6996 -0.2969 +66662TIP3 H210050 11.147 6.754 10.151 0.3200 1.0596 -0.3924 +66663TIP3 OH210051 0.609 2.865 11.556 -0.1835 0.5194 -0.5163 +66663TIP3 H110052 0.519 2.847 11.530 -0.0669 0.7590 -1.0861 +66663TIP3 H210053 0.605 2.950 11.600 -0.4563 -0.0919 0.6971 +66664TIP3 OH210054 5.585 5.225 12.028 -0.5419 -0.4595 -0.3363 +66664TIP3 H110055 5.546 5.243 12.114 -2.0542 -0.7136 -0.9253 +66664TIP3 H210056 5.665 5.177 12.047 -1.2093 -1.1187 0.9191 +66665TIP3 OH210057 6.060 0.364 11.193 -0.3763 0.4775 -0.0582 +66665TIP3 H110058 6.049 0.366 11.098 0.5547 0.6566 -0.1679 +66665TIP3 H210059 6.009 0.439 11.225 -0.0204 0.9029 -0.4857 +66666TIP3 OH210060 5.504 6.501 10.498 0.3504 0.2443 -0.3518 +66666TIP3 H110061 5.424 6.552 10.487 0.8164 1.0952 0.1449 +66666TIP3 H210062 5.572 6.553 10.456 0.9700 0.4139 0.8293 +66667TIP3 OH210063 8.063 8.424 8.300 -0.3269 -0.1631 -0.0433 +66667TIP3 H110064 7.971 8.437 8.280 0.1885 2.1176 -1.1698 +66667TIP3 H210065 8.089 8.503 8.347 1.2847 -0.3064 -0.6369 +66668TIP3 OH210066 6.497 0.526 13.339 0.1128 0.2359 0.3711 +66668TIP3 H110067 6.524 0.611 13.373 1.8038 -0.1501 0.0792 +66668TIP3 H210068 6.513 0.532 13.245 0.4304 -0.4543 0.3723 +66669TIP3 OH210069 0.577 8.350 10.709 0.2348 -0.0414 -0.1223 +66669TIP3 H110070 0.577 8.435 10.665 -1.0712 -0.2822 -0.6551 +66669TIP3 H210071 0.521 8.295 10.653 -2.1391 -0.1506 2.1676 +66670TIP3 OH210072 3.180 3.641 14.205 -0.1360 -0.4372 -0.0430 +66670TIP3 H110073 3.264 3.595 14.217 -0.9945 -2.1766 -0.3190 +66670TIP3 H210074 3.144 3.647 14.293 0.8765 1.6187 0.2857 +66671TIP3 OH210075 3.024 11.232 14.023 -0.2013 0.2614 -0.1574 +66671TIP3 H110076 2.983 11.146 14.019 1.5564 -0.5918 -0.7400 +66671TIP3 H210077 2.989 11.279 13.947 0.9918 -0.9787 -1.5210 +66672TIP3 OH210078 5.124 10.345 14.984 1.0208 -0.1407 0.2832 +66672TIP3 H110079 5.164 10.431 14.969 1.5026 -0.5405 -0.8298 +66672TIP3 H210080 5.039 10.350 14.941 0.1249 0.4585 2.0184 +66673TIP3 OH210081 1.845 1.053 14.344 -0.0680 -0.1369 -0.4138 +66673TIP3 H110082 1.896 1.130 14.319 0.7489 0.0452 1.5681 +66673TIP3 H210083 1.910 0.993 14.382 -1.1273 -0.4266 1.0146 +66674TIP3 OH210084 1.024 0.749 13.800 0.4879 0.2364 0.7277 +66674TIP3 H110085 0.962 0.784 13.865 0.2874 0.7587 0.2612 +66674TIP3 H210086 1.096 0.811 13.801 0.3711 0.3794 0.2707 +66675TIP3 OH210087 3.288 3.294 8.696 0.4909 0.2556 -0.0506 +66675TIP3 H110088 3.297 3.256 8.784 0.3542 -1.8863 -0.9082 +66675TIP3 H210089 3.243 3.377 8.711 -0.3079 -0.4512 1.8301 +66676TIP3 OH210090 2.199 9.476 14.198 0.0047 -0.3361 -0.0058 +66676TIP3 H110091 2.222 9.568 14.186 -0.8118 0.1140 1.6367 +66676TIP3 H210092 2.169 9.447 14.112 0.6243 0.8165 -0.6290 +66677TIP3 OH210093 0.897 2.611 11.668 -0.3578 0.3618 -0.1053 +66677TIP3 H110094 0.990 2.634 11.677 0.0055 -0.8879 -0.4470 +66677TIP3 H210095 0.892 2.521 11.698 -0.8812 -0.6268 -2.8678 +66678TIP3 OH210096 7.831 7.543 11.549 -0.3654 -1.0365 0.0769 +66678TIP3 H110097 7.791 7.500 11.624 1.7372 -0.3600 1.6808 +66678TIP3 H210098 7.925 7.528 11.559 -0.0168 -1.2439 -2.6598 +66679TIP3 OH210099 4.457 2.606 13.606 0.2481 -0.3971 -0.5277 +66679TIP3 H110100 4.380 2.595 13.662 0.7468 -0.9504 0.0634 +66679TIP3 H210101 4.423 2.601 13.517 -0.9213 2.6351 -0.3894 +66680TIP3 OH210102 1.540 3.658 13.390 -0.2474 0.1022 0.0721 +66680TIP3 H110103 1.588 3.741 13.396 0.5133 -0.3902 1.1799 +66680TIP3 H210104 1.457 3.682 13.348 -0.5530 1.6749 1.4282 +66681TIP3 OH210105 6.166 7.289 10.495 -0.4573 -0.1088 -0.0128 +66681TIP3 H110106 6.153 7.372 10.541 0.8078 -0.3933 0.9036 +66681TIP3 H210107 6.191 7.227 10.564 -1.1789 -1.2124 -0.7122 +66682TIP3 OH210108 6.514 3.485 9.657 0.3935 0.0640 0.3527 +66682TIP3 H110109 6.478 3.551 9.718 2.4105 1.2123 0.4015 +66682TIP3 H210110 6.468 3.501 9.575 -2.5860 -1.6862 1.4914 +66683TIP3 OH210111 11.227 6.265 8.871 0.0909 -0.1270 0.3265 +66683TIP3 H110112 11.164 6.198 8.897 -0.0482 0.0284 0.3832 +66683TIP3 H210113 11.312 6.228 8.896 -0.0968 0.3962 1.8243 +66684TIP3 OH210114 5.419 1.508 8.126 0.0810 0.3672 -0.2983 +66684TIP3 H110115 5.464 1.451 8.063 -0.2468 0.6914 -0.8416 +66684TIP3 H210116 5.387 1.449 8.194 1.9609 0.2200 0.5044 +66685TIP3 OH210117 7.113 11.288 9.582 0.3869 0.2927 0.2976 +66685TIP3 H110118 7.084 11.319 9.667 2.4154 2.9715 0.1506 +66685TIP3 H210119 7.081 11.354 9.520 0.2361 -0.8070 -0.8446 +66686TIP3 OH210120 0.494 5.509 11.486 0.4107 0.3937 -0.8719 +66686TIP3 H110121 0.453 5.540 11.567 1.1333 0.3759 -0.4947 +66686TIP3 H210122 0.422 5.508 11.422 -0.7602 -1.9766 0.3500 +66687TIP3 OH210123 0.009 2.155 12.272 -0.3399 0.2891 -0.5832 +66687TIP3 H110124 -0.030 2.214 12.207 -0.8833 -1.5467 -2.0134 +66687TIP3 H210125 0.087 2.121 12.229 -0.2595 -0.3466 0.0609 +66688TIP3 OH210126 10.074 2.096 14.091 0.7093 -0.1290 0.0775 +66688TIP3 H110127 10.006 2.148 14.049 1.3100 -0.7249 -1.7232 +66688TIP3 H210128 10.152 2.151 14.088 0.5177 0.2806 1.5251 +66689TIP3 OH210129 11.436 7.101 10.839 -0.1634 -0.1229 0.2263 +66689TIP3 H110130 11.348 7.085 10.873 -0.4431 2.0748 0.6997 +66689TIP3 H210131 11.490 7.113 10.917 0.4021 -0.6373 -0.0758 +66690TIP3 OH210132 8.986 5.331 9.488 0.5327 -0.5958 -0.2255 +66690TIP3 H110133 8.915 5.288 9.536 1.2574 0.8178 2.3297 +66690TIP3 H210134 8.942 5.387 9.425 -0.6253 -0.3232 0.7943 +66691TIP3 OH210135 1.508 3.014 14.045 0.6154 0.5669 -0.6218 +66691TIP3 H110136 1.601 3.013 14.066 0.7239 -0.0822 -1.1011 +66691TIP3 H210137 1.469 3.073 14.110 1.2415 0.2529 0.0499 +66692TIP3 OH210138 0.896 2.651 12.632 -0.1177 0.3086 0.4633 +66692TIP3 H110139 0.812 2.696 12.645 0.0573 0.4587 1.1174 +66692TIP3 H210140 0.948 2.675 12.709 0.6789 0.5622 -0.1458 +66693TIP3 OH210141 11.153 2.564 8.322 0.8764 -0.3131 -0.4367 +66693TIP3 H110142 11.092 2.491 8.317 1.4823 -0.8306 -0.4023 +66693TIP3 H210143 11.238 2.523 8.340 1.2566 0.3807 -0.6223 +66694TIP3 OH210144 5.596 2.729 14.755 -0.5734 0.2284 -0.0010 +66694TIP3 H110145 5.574 2.643 14.720 -1.0601 0.6636 -0.7977 +66694TIP3 H210146 5.620 2.781 14.678 2.2470 0.1050 0.6791 +66695TIP3 OH210147 6.545 4.494 11.682 0.0945 0.0511 0.4031 +66695TIP3 H110148 6.453 4.471 11.692 -0.1362 0.5750 -0.4203 +66695TIP3 H210149 6.593 4.421 11.722 -0.6412 -1.1305 -0.7829 +66696TIP3 OH210150 2.709 1.946 13.267 -0.1892 -0.0697 0.4236 +66696TIP3 H110151 2.777 1.886 13.298 -1.4833 -0.7771 2.0817 +66696TIP3 H210152 2.754 2.007 13.209 1.6571 -1.0837 0.7338 +66697TIP3 OH210153 3.835 8.745 12.777 -0.2601 0.3158 -0.7742 +66697TIP3 H110154 3.902 8.732 12.710 1.3512 0.0621 0.8025 +66697TIP3 H210155 3.763 8.689 12.750 0.5016 -0.0859 -2.0807 +66698TIP3 OH210156 4.148 10.943 9.147 -0.1225 -0.1064 0.0912 +66698TIP3 H110157 4.092 10.994 9.205 0.7310 1.2796 -0.2413 +66698TIP3 H210158 4.204 10.892 9.206 0.3778 0.8839 0.5005 +66699TIP3 OH210159 4.208 1.753 13.837 -0.2600 -0.0317 0.2003 +66699TIP3 H110160 4.128 1.758 13.889 0.4386 1.6217 1.2160 +66699TIP3 H210161 4.240 1.664 13.849 -0.0538 0.3214 2.7729 +66700TIP3 OH210162 1.279 1.877 12.241 0.1139 -0.1796 0.0020 +66700TIP3 H110163 1.255 1.969 12.241 -0.0584 -0.2212 -0.5934 +66700TIP3 H210164 1.257 1.846 12.154 1.8893 -0.3461 -0.4327 +66701TIP3 OH210165 2.876 8.214 9.235 0.0262 0.2510 0.2344 +66701TIP3 H110166 2.830 8.149 9.288 -0.9043 -0.4597 -1.3639 +66701TIP3 H210167 2.938 8.163 9.183 1.7660 1.0656 1.4232 +66702TIP3 OH210168 2.385 0.561 13.865 -0.4057 -0.1785 0.0124 +66702TIP3 H110169 2.471 0.580 13.829 -2.1114 0.9267 -4.0030 +66702TIP3 H210170 2.370 0.631 13.929 1.1790 0.3085 -0.1006 +66703TIP3 OH210171 1.284 7.327 12.789 -0.4284 -0.1979 1.0162 +66703TIP3 H110172 1.319 7.239 12.799 -0.5823 -0.5204 -0.8831 +66703TIP3 H210173 1.336 7.381 12.849 0.4760 -1.3715 1.3082 +66704TIP3 OH210174 0.049 10.736 9.273 -0.2715 0.8943 -0.3153 +66704TIP3 H110175 -0.032 10.699 9.239 -0.1064 1.2664 -1.1524 +66704TIP3 H210176 0.111 10.731 9.200 0.9087 -0.7059 0.7245 +66705TIP3 OH210177 4.124 0.658 10.129 -0.4728 0.2820 -0.6248 +66705TIP3 H110178 4.109 0.752 10.143 -0.4172 0.4524 -1.6363 +66705TIP3 H210179 4.066 0.615 10.191 -0.3013 0.9901 0.0422 +66706TIP3 OH210180 6.301 6.090 15.200 -0.0835 0.5650 -0.8909 +66706TIP3 H110181 6.350 6.008 15.194 -1.3333 -0.3343 0.6496 +66706TIP3 H210182 6.210 6.063 15.207 -0.3163 1.7593 4.1294 +66707TIP3 OH210183 9.488 10.586 13.696 -0.6405 0.3397 -1.0024 +66707TIP3 H110184 9.549 10.571 13.769 -0.7137 0.9742 -0.7979 +66707TIP3 H210185 9.534 10.647 13.639 -0.9436 0.5590 -1.0167 +66708TIP3 OH210186 5.131 3.845 14.494 0.7578 0.4539 -0.3861 +66708TIP3 H110187 5.142 3.807 14.581 2.5473 0.5548 -0.5309 +66708TIP3 H210188 5.211 3.821 14.446 -1.6318 -2.6543 -3.2541 +66709TIP3 OH210189 6.436 10.422 7.219 0.0610 -0.3949 -0.3654 +66709TIP3 H110190 6.368 10.419 7.151 -1.1897 -1.2094 0.8821 +66709TIP3 H210191 6.486 10.342 7.205 -0.9412 -1.1777 0.3870 +66710TIP3 OH210192 6.983 4.660 9.048 0.4020 0.1734 0.2887 +66710TIP3 H110193 6.901 4.633 9.088 0.7329 0.0355 0.8951 +66710TIP3 H210194 6.991 4.605 8.970 -0.2861 0.4948 -0.0188 +66711TIP3 OH210195 6.295 4.093 13.994 0.3661 -0.0320 -0.3562 +66711TIP3 H110196 6.234 4.047 14.051 0.7496 -2.6921 -1.9502 +66711TIP3 H210197 6.304 4.180 14.034 -1.5366 -0.8058 1.9848 +66712TIP3 OH210198 1.966 2.884 12.077 0.0534 -0.2067 0.0675 +66712TIP3 H110199 2.046 2.928 12.048 -1.6667 2.4087 -1.1388 +66712TIP3 H210200 1.928 2.849 11.996 -2.2108 2.6667 -0.3064 +66713TIP3 OH210201 7.640 0.566 12.367 0.0709 0.0269 -0.2045 +66713TIP3 H110202 7.658 0.504 12.438 -0.4578 1.3492 1.1377 +66713TIP3 H210203 7.545 0.579 12.371 0.1337 0.6662 -0.7052 +66714TIP3 OH210204 6.128 8.470 10.538 -0.5624 -0.0463 -0.1876 +66714TIP3 H110205 6.058 8.445 10.478 -0.1273 -0.7420 -0.4283 +66714TIP3 H210206 6.084 8.514 10.611 -1.1538 0.2662 -0.7304 +66715TIP3 OH210207 4.636 2.967 15.846 0.0009 0.2395 -0.3705 +66715TIP3 H110208 4.688 2.894 15.814 1.2970 1.4614 -1.1744 +66715TIP3 H210209 4.700 3.033 15.872 -1.1268 1.4411 -0.4959 +66716TIP3 OH210210 8.324 5.933 9.583 -0.1490 -0.5145 -0.4747 +66716TIP3 H110211 8.266 5.869 9.625 -1.0359 0.6013 0.0811 +66716TIP3 H210212 8.383 5.961 9.653 -0.8523 0.4755 -0.2556 +66717TIP3 OH210213 1.815 3.097 13.950 0.3255 -0.4446 -0.0771 +66717TIP3 H110214 1.762 3.150 14.010 -3.1346 -1.6855 -1.7299 +66717TIP3 H210215 1.872 3.160 13.906 -1.4389 1.4591 0.2148 +66718TIP3 OH210216 7.817 9.723 11.817 -0.1746 -0.0733 0.5117 +66718TIP3 H110217 7.769 9.781 11.876 1.3180 1.7448 0.0392 +66718TIP3 H210218 7.763 9.721 11.738 0.1893 1.5470 0.1685 +66719TIP3 OH210219 7.444 0.517 12.650 -0.2372 -0.1492 -0.1508 +66719TIP3 H110220 7.409 0.587 12.705 -0.5237 -0.7571 0.4748 +66719TIP3 H210221 7.409 0.535 12.563 -0.6474 0.2518 0.0905 +66720TIP3 OH210222 9.832 7.304 13.323 -0.9283 0.6172 0.2689 +66720TIP3 H110223 9.864 7.297 13.234 -0.6179 -3.0072 0.5026 +66720TIP3 H210224 9.785 7.222 13.338 -3.2656 2.2041 2.6295 +66721TIP3 OH210225 3.997 8.671 13.974 -0.9264 -0.1517 -0.3512 +66721TIP3 H110226 3.961 8.632 13.894 -1.0016 0.6320 -0.7112 +66721TIP3 H210227 4.062 8.608 14.004 0.4048 0.3249 -2.0259 +66722TIP3 OH210228 0.891 8.264 11.471 -0.2186 0.9408 -0.5669 +66722TIP3 H110229 0.901 8.317 11.550 -1.0238 0.1774 0.0656 +66722TIP3 H210230 0.965 8.290 11.415 0.2745 1.6012 0.3642 +66723TIP3 OH210231 3.776 1.782 11.911 0.1042 -0.0692 0.2851 +66723TIP3 H110232 3.716 1.740 11.850 0.1849 0.7348 -0.3652 +66723TIP3 H210233 3.860 1.736 11.898 0.0244 -0.1541 0.0713 +66724TIP3 OH210234 4.055 6.731 12.880 0.2565 -0.4379 -0.0774 +66724TIP3 H110235 4.061 6.816 12.923 0.9265 0.2450 -1.4621 +66724TIP3 H210236 3.981 6.688 12.924 -1.2345 1.5379 -0.4640 +66725TIP3 OH210237 10.479 10.313 12.331 0.3601 0.4563 0.0252 +66725TIP3 H110238 10.434 10.255 12.392 -0.8304 -0.2150 -1.4312 +66725TIP3 H210239 10.511 10.256 12.261 2.4527 1.0930 0.3808 +66726TIP3 OH210240 6.002 4.131 11.397 -0.4960 0.0128 -0.4202 +66726TIP3 H110241 6.047 4.070 11.455 -0.8589 1.6699 1.7280 +66726TIP3 H210242 5.944 4.076 11.344 0.5225 -1.6574 0.1165 +66727TIP3 OH210243 0.555 9.403 9.320 -0.4352 -0.4301 -0.1066 +66727TIP3 H110244 0.460 9.389 9.319 -0.7281 1.0327 -3.7072 +66727TIP3 H210245 0.590 9.331 9.268 0.0569 0.8040 -1.5319 +66728TIP3 OH210246 0.312 2.519 7.967 0.0440 -0.2803 -0.2404 +66728TIP3 H110247 0.356 2.440 7.937 0.0704 1.0112 -4.0754 +66728TIP3 H210248 0.219 2.503 7.951 -0.4332 -0.8134 2.4816 +66729TIP3 OH210249 7.130 2.658 9.704 -0.1841 -0.0029 -0.2102 +66729TIP3 H110250 7.191 2.708 9.758 -0.1980 0.9469 -1.0432 +66729TIP3 H210251 7.186 2.609 9.644 -0.1520 -1.3204 0.8285 +66730TIP3 OH210252 11.030 10.203 14.237 0.2071 -0.1436 -0.0433 +66730TIP3 H110253 11.098 10.266 14.213 -0.0127 0.1462 0.0823 +66730TIP3 H210254 11.065 10.155 14.312 1.0980 -1.3823 -1.2074 +66731TIP3 OH210255 0.829 8.533 13.747 0.2157 -0.5825 -0.2766 +66731TIP3 H110256 0.802 8.457 13.799 -1.0250 0.4798 0.7254 +66731TIP3 H210257 0.867 8.496 13.668 -2.3210 -2.2944 -0.8248 +66732TIP3 OH210258 2.418 8.422 12.869 -0.0979 0.3491 0.6922 +66732TIP3 H110259 2.349 8.368 12.830 2.0018 -1.6890 -0.4110 +66732TIP3 H210260 2.414 8.402 12.963 -1.6249 1.0750 0.8160 +66733TIP3 OH210261 9.071 0.475 14.837 0.1379 -0.0615 0.0604 +66733TIP3 H110262 9.019 0.514 14.907 -1.3310 -0.6299 -0.6831 +66733TIP3 H210263 9.030 0.390 14.820 2.0508 -1.0972 0.2686 +66734TIP3 OH210264 0.171 5.987 10.447 -0.9168 0.3208 0.0609 +66734TIP3 H110265 0.202 6.058 10.391 0.3106 0.4128 0.8334 +66734TIP3 H210266 0.199 6.012 10.535 -0.2631 -1.2404 0.3157 +66735TIP3 OH210267 11.154 2.004 15.278 0.0767 0.2766 -0.1130 +66735TIP3 H110268 11.186 2.082 15.322 -2.1115 1.6510 -0.7510 +66735TIP3 H210269 11.228 1.973 15.226 1.4253 1.0501 1.2783 +66736TIP3 OH210270 0.669 7.187 11.251 0.5218 -0.2287 -0.1582 +66736TIP3 H110271 0.622 7.145 11.323 -0.5537 0.3274 -0.5057 +66736TIP3 H210272 0.715 7.260 11.293 0.6795 -0.4803 0.1124 +66737TIP3 OH210273 7.634 10.168 7.835 0.0271 0.3553 0.0479 +66737TIP3 H110274 7.635 10.195 7.927 0.2799 0.4451 0.0197 +66737TIP3 H210275 7.699 10.224 7.793 1.1129 -0.7902 0.1336 +66738TIP3 OH210276 4.939 1.290 14.203 0.2132 -0.0967 -0.0572 +66738TIP3 H110277 4.884 1.282 14.281 -0.3255 -0.2179 -0.4477 +66738TIP3 H210278 4.995 1.212 14.206 1.5620 0.8584 1.2452 +66739TIP3 OH210279 1.602 4.103 13.743 -0.3793 -0.1543 -0.2294 +66739TIP3 H110280 1.641 4.103 13.655 0.5533 0.2619 0.1616 +66739TIP3 H210281 1.574 4.013 13.757 1.1200 -0.6629 -0.2688 +66740TIP3 OH210282 0.431 -0.005 9.925 0.0823 0.6518 -0.2993 +66740TIP3 H110283 0.457 0.074 9.878 1.7949 0.9369 1.0157 +66740TIP3 H210284 0.467 0.007 10.013 -0.3408 -1.2221 0.1725 +66741TIP3 OH210285 4.100 2.675 12.546 -0.2534 0.3871 -0.5557 +66741TIP3 H110286 4.011 2.707 12.554 -0.5828 -0.4368 -0.8224 +66741TIP3 H210287 4.091 2.580 12.536 0.5540 0.4448 -2.2440 +66742TIP3 OH210288 7.283 5.153 14.042 -0.4075 -0.7746 -0.1123 +66742TIP3 H110289 7.210 5.155 13.981 0.3710 -2.9589 -1.2304 +66742TIP3 H210290 7.274 5.070 14.089 1.4688 -1.2476 -0.4824 +66743TIP3 OH210291 7.147 2.566 13.221 0.1189 -0.2749 -0.2057 +66743TIP3 H110292 7.168 2.497 13.159 -0.7775 -0.4150 -0.3701 +66743TIP3 H210293 7.055 2.586 13.204 0.2806 0.7505 0.0421 +66744TIP3 OH210294 0.371 0.359 14.139 -0.0107 -0.2943 0.3553 +66744TIP3 H110295 0.342 0.269 14.151 1.6823 -0.7310 1.5658 +66744TIP3 H210296 0.330 0.387 14.057 0.5412 -2.6320 -0.8023 +66745TIP3 OH210297 5.600 1.975 12.079 0.2791 0.0093 0.3347 +66745TIP3 H110298 5.505 1.982 12.094 0.6042 0.9165 2.2256 +66745TIP3 H210299 5.624 1.893 12.122 0.3426 -0.3401 -0.3491 +66746TIP3 OH210300 0.090 3.553 12.575 0.1740 0.8632 0.0165 +66746TIP3 H110301 0.017 3.493 12.556 -0.6711 2.0870 -0.6914 +66746TIP3 H210302 0.076 3.579 12.666 -0.4914 1.3694 -0.2230 +66747TIP3 OH210303 10.513 2.091 9.650 0.1195 -0.2033 0.0555 +66747TIP3 H110304 10.503 2.034 9.726 1.0047 -1.1649 -0.5229 +66747TIP3 H210305 10.527 2.179 9.687 0.4111 -0.6361 0.9958 +66748TIP3 OH210306 4.000 8.920 9.849 0.3190 0.4125 0.0415 +66748TIP3 H110307 4.088 8.904 9.884 -0.5701 -1.6707 1.4686 +66748TIP3 H210308 3.943 8.918 9.925 -1.2152 -0.2875 -1.0897 +66749TIP3 OH210309 7.851 2.810 10.989 0.0470 0.2297 0.1767 +66749TIP3 H110310 7.857 2.787 10.896 -0.5656 1.4363 -0.1835 +66749TIP3 H210311 7.908 2.887 10.997 -0.7514 0.7884 0.5617 +66750TIP3 OH210312 2.729 7.326 7.934 0.0110 -0.3242 0.3302 +66750TIP3 H110313 2.635 7.340 7.947 0.0134 -0.5528 0.5945 +66750TIP3 H210314 2.740 7.231 7.938 0.8502 -0.2087 4.4281 +66751TIP3 OH210315 4.570 10.978 13.945 -0.2014 0.1113 0.0787 +66751TIP3 H110316 4.563 11.046 13.877 -0.6624 -1.0633 -1.0932 +66751TIP3 H210317 4.646 11.004 13.997 0.0003 1.1890 -0.7171 +66752TIP3 OH210318 4.206 2.365 12.217 -0.4230 0.5581 0.1950 +66752TIP3 H110319 4.274 2.390 12.279 0.1076 0.4094 -0.3243 +66752TIP3 H210320 4.175 2.449 12.181 0.3201 0.5640 -0.4478 +66753TIP3 OH210321 9.518 6.808 12.976 0.2371 0.5405 -0.2099 +66753TIP3 H110322 9.554 6.731 13.020 -0.2993 0.4327 0.0463 +66753TIP3 H210323 9.580 6.826 12.905 -0.5212 -1.1964 -1.3894 +66754TIP3 OH210324 5.926 1.970 9.997 0.0391 0.1866 0.5010 +66754TIP3 H110325 5.864 1.939 10.062 -1.3916 -0.3285 -1.0226 +66754TIP3 H210326 6.000 1.909 10.002 -1.2406 -1.5005 -0.1449 +66755TIP3 OH210327 3.140 0.324 13.964 0.0023 0.2748 0.3730 +66755TIP3 H110328 3.172 0.285 14.045 -0.3872 0.4259 0.6064 +66755TIP3 H210329 3.073 0.263 13.933 0.8847 -0.3209 -0.4030 +66756TIP3 OH210330 4.831 3.395 13.795 -0.4972 0.4275 -0.2676 +66756TIP3 H110331 4.904 3.338 13.821 -0.2192 1.5174 1.5657 +66756TIP3 H210332 4.873 3.476 13.765 -0.9316 0.4426 -0.8653 +66757TIP3 OH210333 4.312 6.793 15.575 -0.6652 0.4251 -0.3738 +66757TIP3 H110334 4.259 6.775 15.653 -0.8236 1.0563 -0.3337 +66757TIP3 H210335 4.359 6.873 15.595 1.5411 -0.9321 0.2223 +66758TIP3 OH210336 10.273 3.508 14.351 0.0855 -0.9777 -0.0373 +66758TIP3 H110337 10.195 3.458 14.327 -1.1291 0.9464 -0.2800 +66758TIP3 H210338 10.277 3.503 14.446 -0.1631 -1.3076 -0.0424 +66759TIP3 OH210339 5.007 5.391 12.648 -0.1203 -0.1186 -0.0869 +66759TIP3 H110340 5.083 5.349 12.688 -0.1224 -0.8756 -0.8595 +66759TIP3 H210341 4.939 5.324 12.649 -0.2438 -0.0226 -0.9653 +66760TIP3 OH210342 3.279 11.198 10.839 0.2340 -0.1060 0.0231 +66760TIP3 H110343 3.287 11.280 10.791 0.2879 -0.3151 -0.3275 +66760TIP3 H210344 3.272 11.131 10.771 1.5987 -0.5387 0.2829 +66761TIP3 OH210345 0.313 7.820 9.050 0.0281 -0.0221 0.5735 +66761TIP3 H110346 0.290 7.865 8.969 -2.7984 0.4495 1.5433 +66761TIP3 H210347 0.340 7.890 9.109 1.1445 -0.2703 0.3921 +66762TIP3 OH210348 8.318 3.375 13.567 0.2096 -0.1868 -0.0307 +66762TIP3 H110349 8.309 3.465 13.599 -1.8357 0.0495 -1.0990 +66762TIP3 H210350 8.373 3.383 13.489 1.0646 -0.0652 0.5701 +66763TIP3 OH210351 1.622 1.056 10.948 -0.4628 0.0111 0.5008 +66763TIP3 H110352 1.646 1.045 10.856 0.1631 -0.1303 0.6818 +66763TIP3 H210353 1.547 1.116 10.946 0.4517 1.1562 -0.0006 +66764TIP3 OH210354 1.849 1.700 10.687 0.2300 0.4627 0.3767 +66764TIP3 H110355 1.910 1.721 10.758 1.9082 -1.5456 -0.3617 +66764TIP3 H210356 1.845 1.605 10.687 0.0614 0.4169 -2.0409 +66765TIP3 OH210357 9.410 8.271 9.178 -0.3304 0.2052 -0.7522 +66765TIP3 H110358 9.504 8.277 9.159 -0.1310 -0.3751 0.0284 +66765TIP3 H210359 9.368 8.294 9.095 0.4805 1.2965 -0.8886 +66766TIP3 OH210360 3.335 8.829 10.579 0.1074 -0.2225 0.3429 +66766TIP3 H110361 3.403 8.783 10.628 -1.5962 -2.8233 0.4861 +66766TIP3 H210362 3.277 8.759 10.548 -1.2779 1.6909 -1.6768 +66767TIP3 OH210363 6.320 9.469 12.314 0.0842 0.2830 0.4526 +66767TIP3 H110364 6.321 9.415 12.393 1.6564 -2.7170 -1.4374 +66767TIP3 H210365 6.370 9.548 12.337 1.5115 -1.0386 2.1244 +66768TIP3 OH210366 4.935 8.831 10.411 0.0480 0.5715 0.4651 +66768TIP3 H110367 5.016 8.842 10.360 0.7615 1.5425 1.7693 +66768TIP3 H210368 4.865 8.832 10.345 1.0317 0.4113 -0.6181 +66769TIP3 OH210369 2.129 2.071 8.955 0.6502 -0.3107 -0.2328 +66769TIP3 H110370 2.184 2.037 9.025 -0.2618 0.5505 0.9405 +66769TIP3 H210371 2.185 2.132 8.907 0.4835 1.4417 1.6503 +66770TIP3 OH210372 10.117 8.537 7.769 0.5136 -0.1300 0.3962 +66770TIP3 H110373 10.171 8.607 7.807 -0.0680 1.1435 -0.9887 +66770TIP3 H210374 10.175 8.494 7.706 0.7343 -0.6252 0.9251 +66771TIP3 OH210375 7.595 11.133 13.825 -0.6512 0.2412 -0.5986 +66771TIP3 H110376 7.606 11.175 13.740 -0.1947 -0.2565 -0.7898 +66771TIP3 H210377 7.518 11.077 13.814 -0.8070 0.4483 -0.5720 +66772TIP3 OH210378 4.578 3.580 9.460 0.1253 0.7871 0.1763 +66772TIP3 H110379 4.560 3.595 9.367 3.2189 1.2813 -0.4556 +66772TIP3 H210380 4.602 3.666 9.494 -0.0685 0.4487 1.1984 +66773TIP3 OH210381 1.213 10.327 12.620 -0.6373 0.2547 0.1021 +66773TIP3 H110382 1.295 10.323 12.670 -0.1244 0.1706 -0.7388 +66773TIP3 H210383 1.174 10.240 12.632 -0.6337 0.3072 0.5319 +66774TIP3 OH210384 5.123 1.688 8.376 0.0923 0.3590 0.1311 +66774TIP3 H110385 5.086 1.752 8.315 -2.2776 -0.4745 0.6147 +66774TIP3 H210386 5.083 1.605 8.351 -0.1976 -0.1737 2.2071 +66775TIP3 OH210387 5.948 6.276 12.995 0.4362 -0.0548 -0.2635 +66775TIP3 H110388 5.941 6.287 12.901 0.1684 -1.4598 -0.4296 +66775TIP3 H210389 6.030 6.227 13.008 0.1079 -0.5028 0.1639 +66776TIP3 OH210390 7.598 11.137 10.828 -0.4012 0.4623 -0.0245 +66776TIP3 H110391 7.606 11.200 10.757 0.8241 -0.9570 -1.2301 +66776TIP3 H210392 7.669 11.074 10.812 -2.4068 -2.0456 0.2357 +66777TIP3 OH210393 9.128 6.126 11.049 0.5782 0.5655 0.2056 +66777TIP3 H110394 9.058 6.092 11.104 -0.6973 1.9443 -0.5222 +66777TIP3 H210395 9.198 6.148 11.111 0.6518 -1.3604 0.8830 +66778TIP3 OH210396 2.079 3.644 10.024 -0.3398 0.2728 -0.4057 +66778TIP3 H110397 2.007 3.702 9.998 -1.0154 -0.7853 -0.9726 +66778TIP3 H210398 2.050 3.557 9.998 1.0960 -0.2018 -0.4884 +66779TIP3 OH210399 9.865 8.815 14.269 -0.0526 -0.1281 0.1250 +66779TIP3 H110400 9.830 8.860 14.192 -0.7421 -0.3081 0.3310 +66779TIP3 H210401 9.952 8.785 14.242 -1.5618 -3.2604 -1.7859 +66780TIP3 OH210402 5.907 0.864 14.488 0.2096 -0.0817 0.0407 +66780TIP3 H110403 5.937 0.945 14.528 -0.9022 -0.4474 1.6911 +66780TIP3 H210404 5.976 0.842 14.425 1.2268 1.3649 0.5961 +66781TIP3 OH210405 1.660 2.992 9.096 -0.3117 -0.7172 0.0087 +66781TIP3 H110406 1.709 3.005 9.177 -0.2840 0.4265 -0.1766 +66781TIP3 H210407 1.725 2.956 9.035 -0.4895 -2.2086 0.6544 +66782TIP3 OH210408 2.809 1.521 10.069 0.4579 -0.3262 0.0221 +66782TIP3 H110409 2.715 1.527 10.050 0.7717 2.8426 -1.1898 +66782TIP3 H210410 2.842 1.455 10.007 -1.0668 -2.4872 1.3708 +66783TIP3 OH210411 6.207 1.884 8.664 -0.5164 -0.3886 -0.0652 +66783TIP3 H110412 6.252 1.863 8.746 -1.3903 0.1506 0.5717 +66783TIP3 H210413 6.118 1.909 8.691 -0.6287 0.4194 -1.1095 +66784TIP3 OH210414 9.776 3.052 14.561 0.7419 0.0513 0.4304 +66784TIP3 H110415 9.722 3.098 14.625 0.0343 0.1718 -0.2335 +66784TIP3 H210416 9.852 3.108 14.547 0.1512 0.7703 0.0338 +66785TIP3 OH210417 9.955 5.352 13.502 -0.6182 -0.0831 0.1047 +66785TIP3 H110418 9.883 5.289 13.501 -1.1786 0.5389 0.7656 +66785TIP3 H210419 9.916 5.435 13.477 -0.2230 0.3565 0.9155 +66786TIP3 OH210420 8.179 10.613 15.390 0.2443 0.0050 0.0586 +66786TIP3 H110421 8.182 10.541 15.327 0.4923 -0.4766 0.6160 +66786TIP3 H210422 8.227 10.581 15.466 -0.5708 0.3517 0.7391 +66787TIP3 OH210423 8.101 3.169 15.583 -0.3852 0.1583 -0.1044 +66787TIP3 H110424 8.085 3.081 15.617 -0.0024 -0.6637 -1.8957 +66787TIP3 H210425 8.127 3.154 15.492 2.8584 1.8522 0.3743 +66788TIP3 OH210426 6.876 1.674 14.104 0.0796 -0.3847 0.1756 +66788TIP3 H110427 6.965 1.648 14.128 0.4524 -0.9690 -1.6933 +66788TIP3 H210428 6.842 1.601 14.053 -0.2287 1.1748 -1.9936 +66789TIP3 OH210429 10.024 10.359 12.485 0.5665 0.4673 -0.2743 +66789TIP3 H110430 9.944 10.389 12.442 1.8855 0.5894 -2.8135 +66789TIP3 H210431 10.074 10.439 12.502 1.3863 0.2175 -1.3942 +66790TIP3 OH210432 2.874 2.468 11.188 0.2860 0.0038 -0.0863 +66790TIP3 H110433 2.873 2.386 11.139 -1.8681 0.3796 -0.7663 +66790TIP3 H210434 2.801 2.459 11.250 1.2254 0.6682 1.1560 +66791TIP3 OH210435 5.897 5.364 11.037 0.2015 0.0629 -0.3724 +66791TIP3 H110436 5.927 5.447 11.074 -1.5103 0.5865 -0.0378 +66791TIP3 H210437 5.817 5.386 10.989 0.3808 -1.2085 -1.3394 +66792TIP3 OH210438 11.160 10.165 10.506 0.3263 -0.5620 -0.2369 +66792TIP3 H110439 11.211 10.225 10.452 0.2138 -0.1170 0.1424 +66792TIP3 H210440 11.117 10.107 10.443 1.3893 -1.0212 -0.5509 +66793TIP3 OH210441 3.509 2.957 10.464 0.1495 0.3724 -0.0273 +66793TIP3 H110442 3.548 2.989 10.383 0.8793 1.2632 0.6511 +66793TIP3 H210443 3.575 2.977 10.531 -0.7092 0.2308 0.8781 +66794TIP3 OH210444 6.820 11.143 13.486 -1.2507 -0.2815 0.3499 +66794TIP3 H110445 6.891 11.207 13.486 -0.6858 -0.8959 0.6804 +66794TIP3 H210446 6.741 11.195 13.500 -1.0449 0.5722 -1.4053 +66795TIP3 OH210447 9.180 7.050 13.151 0.0492 -0.3172 0.6351 +66795TIP3 H110448 9.276 7.056 13.153 0.3002 -2.9980 1.8588 +66795TIP3 H210449 9.151 7.133 13.115 3.0183 -0.8234 -3.7338 +66796TIP3 OH210450 8.311 11.211 8.331 0.4398 1.2793 0.1993 +66796TIP3 H110451 8.235 11.261 8.300 0.1191 1.3115 1.0072 +66796TIP3 H210452 8.384 11.273 8.328 0.3067 1.4263 -0.0030 +66797TIP3 OH210453 6.630 5.740 13.925 -0.9081 -0.0972 -0.3796 +66797TIP3 H110454 6.598 5.712 14.010 -2.7478 -1.5545 -1.4755 +66797TIP3 H210455 6.714 5.695 13.914 -1.3733 -1.0943 0.0474 +66798TIP3 OH210456 2.693 6.116 11.257 -0.0454 -0.1526 0.4944 +66798TIP3 H110457 2.731 6.126 11.169 0.7542 0.8433 0.9316 +66798TIP3 H210458 2.754 6.162 11.315 -1.7286 1.2012 1.2805 +66799TIP3 OH210459 6.158 2.267 12.146 0.0763 0.1148 -1.1411 +66799TIP3 H110460 6.107 2.207 12.092 0.3796 -0.3651 -0.8983 +66799TIP3 H210461 6.249 2.242 12.131 0.0980 -1.5188 1.2945 +66800TIP3 OH210462 7.381 5.023 10.097 0.3895 -0.3617 -0.4021 +66800TIP3 H110463 7.298 5.064 10.073 -1.6703 -3.4482 0.7647 +66800TIP3 H210464 7.407 4.975 10.018 1.0287 0.5154 -0.7313 +66801TIP3 OH210465 0.290 7.693 10.912 -0.6042 0.6842 0.6309 +66801TIP3 H110466 0.336 7.610 10.929 -2.0770 -0.2123 0.4522 +66801TIP3 H210467 0.345 7.760 10.953 1.1837 -0.2344 -0.1194 +66802TIP3 OH210468 5.741 4.953 9.529 -0.8236 0.7862 0.0553 +66802TIP3 H110469 5.765 5.033 9.482 2.4977 1.6177 2.7613 +66802TIP3 H210470 5.709 4.983 9.613 -0.0347 -0.6810 0.9293 +66803TIP3 OH210471 4.576 1.822 13.507 -0.2921 -0.1672 -0.7008 +66803TIP3 H110472 4.572 1.785 13.595 2.5487 -1.1379 -0.8706 +66803TIP3 H210473 4.547 1.913 13.519 0.5815 -0.0895 1.3731 +66804TIP3 OH210474 3.632 8.767 13.166 0.0905 0.1758 0.5737 +66804TIP3 H110475 3.592 8.777 13.080 -0.0982 0.7699 0.7228 +66804TIP3 H210476 3.623 8.674 13.186 0.1787 0.0273 -0.0658 +66805TIP3 OH210477 7.026 6.888 10.149 0.1274 0.1464 0.0264 +66805TIP3 H110478 7.079 6.947 10.203 0.1252 -0.6357 0.9042 +66805TIP3 H210479 6.937 6.898 10.183 0.1604 -0.5026 0.3080 +66806TIP3 OH210480 4.672 5.816 13.510 -0.3065 -0.0688 -0.0566 +66806TIP3 H110481 4.730 5.763 13.455 -1.5528 0.5056 -2.0350 +66806TIP3 H210482 4.618 5.752 13.556 1.3536 -0.5882 1.2694 +66807TIP3 OH210483 10.555 7.361 9.998 -0.4232 -0.5090 -0.0921 +66807TIP3 H110484 10.484 7.308 9.962 -1.2156 0.4482 0.0260 +66807TIP3 H210485 10.523 7.389 10.083 -0.4767 1.0050 -0.5707 +66808TIP3 OH210486 4.485 3.287 13.002 0.3505 0.0366 -0.2074 +66808TIP3 H110487 4.565 3.235 13.012 -0.9130 -2.4195 -1.9596 +66808TIP3 H210488 4.507 3.353 12.936 0.3215 -2.2122 -2.6080 +66809TIP3 OH210489 9.062 2.660 15.088 0.1023 0.3252 -0.2025 +66809TIP3 H110490 9.083 2.717 15.014 1.7064 -0.7482 -0.6136 +66809TIP3 H210491 9.092 2.709 15.164 1.0073 0.2599 -0.5069 +66810TIP3 OH210492 0.915 2.096 13.737 -0.4989 -0.1753 -1.0255 +66810TIP3 H110493 0.955 2.154 13.803 -0.2305 -1.1436 -0.3190 +66810TIP3 H210494 0.835 2.142 13.710 -1.2038 -0.2414 0.7939 +66811TIP3 OH210495 10.917 1.586 8.471 0.0234 -0.4124 -0.0001 +66811TIP3 H110496 11.010 1.565 8.458 0.8886 2.5528 0.6950 +66811TIP3 H210497 10.893 1.540 8.551 1.3453 -0.0884 0.6197 +66812TIP3 OH210498 0.261 2.657 15.218 0.3148 0.4430 0.3391 +66812TIP3 H110499 0.356 2.669 15.213 0.3284 -0.1148 -1.7534 +66812TIP3 H210500 0.249 2.588 15.284 1.6635 -1.8070 -1.6250 +66813TIP3 OH210501 9.997 4.605 9.575 -0.2190 -1.1315 0.0853 +66813TIP3 H110502 10.020 4.513 9.575 1.2041 -0.8937 3.0956 +66813TIP3 H210503 9.928 4.613 9.641 0.3674 0.0686 0.5855 +66814TIP3 OH210504 0.756 3.962 14.179 -0.3809 -0.2238 0.0564 +66814TIP3 H110505 0.792 4.038 14.132 0.8400 -0.2515 0.9006 +66814TIP3 H210506 0.676 3.940 14.131 -1.0336 1.9000 0.0951 +66815TIP3 OH210507 2.772 6.442 13.484 0.0341 0.0487 0.1774 +66815TIP3 H110508 2.793 6.518 13.538 0.3181 -0.7675 1.2509 +66815TIP3 H210509 2.677 6.441 13.479 -0.2225 -1.4625 3.1339 +66816TIP3 OH210510 1.167 5.970 11.316 -0.0543 0.5580 -0.2154 +66816TIP3 H110511 1.108 6.043 11.303 -1.0679 -0.2734 -0.4393 +66816TIP3 H210512 1.177 5.931 11.229 -0.2711 -0.1122 0.0537 +66817TIP3 OH210513 0.421 4.418 11.863 -0.1791 -0.3915 -0.0382 +66817TIP3 H110514 0.515 4.433 11.873 -0.4804 2.1717 -0.2222 +66817TIP3 H210515 0.401 4.456 11.777 -1.4625 -0.3303 0.2773 +66818TIP3 OH210516 4.185 3.939 10.748 -0.1872 0.0409 -0.2222 +66818TIP3 H110517 4.205 3.874 10.680 -0.1793 0.9348 -1.0957 +66818TIP3 H210518 4.201 4.023 10.706 0.5713 0.6067 1.1469 +66819TIP3 OH210519 6.203 6.065 9.118 0.0350 0.1307 0.2325 +66819TIP3 H110520 6.138 6.051 9.048 1.2842 -1.3365 -0.7076 +66819TIP3 H210521 6.287 6.064 9.073 0.7641 2.1006 1.4154 +66820TIP3 OH210522 7.320 5.574 14.069 0.0178 -0.1109 -0.3649 +66820TIP3 H110523 7.225 5.583 14.079 -0.1404 -1.7760 -0.0318 +66820TIP3 H210524 7.354 5.591 14.157 0.1099 1.1683 -0.6326 +66821TIP3 OH210525 1.119 4.785 12.766 -0.2796 -0.3947 0.0675 +66821TIP3 H110526 1.097 4.878 12.760 -1.3007 -0.7296 -2.6482 +66821TIP3 H210527 1.044 4.740 12.727 1.2613 -2.1898 -0.9908 +66822TIP3 OH210528 8.652 8.192 13.395 -0.0705 0.0899 0.0144 +66822TIP3 H110529 8.708 8.247 13.341 0.3300 -0.3115 0.0203 +66822TIP3 H210530 8.712 8.137 13.445 -0.4576 -0.1194 0.2610 +66823TIP3 OH210531 3.614 6.847 15.034 -0.0739 -0.0271 -0.1016 +66823TIP3 H110532 3.676 6.787 14.993 -0.2764 1.0204 -2.0618 +66823TIP3 H210533 3.597 6.810 15.120 1.8209 -1.3366 -0.2509 +66824TIP3 OH210534 1.885 3.540 15.076 -0.1903 0.0911 0.5587 +66824TIP3 H110535 1.974 3.517 15.048 -0.0435 0.9402 0.2898 +66824TIP3 H210536 1.850 3.592 15.004 -0.2424 1.3117 1.4402 +66825TIP3 OH210537 6.541 3.380 11.476 -0.5466 0.2277 -0.0854 +66825TIP3 H110538 6.454 3.418 11.487 -0.0811 1.0354 0.9932 +66825TIP3 H210539 6.564 3.347 11.563 1.0288 1.8182 0.1648 +66826TIP3 OH210540 2.174 7.272 8.971 0.1900 0.0055 0.2310 +66826TIP3 H110541 2.205 7.264 8.880 -3.1064 0.2358 -1.0501 +66826TIP3 H210542 2.175 7.182 9.004 -0.4615 -0.3820 -0.7555 +66827TIP3 OH210543 11.372 10.683 12.593 0.2767 -0.3069 0.6451 +66827TIP3 H110544 11.312 10.629 12.542 1.0828 0.1481 -0.8394 +66827TIP3 H210545 11.335 10.771 12.587 0.4921 -0.2150 0.6821 +66828TIP3 OH210546 4.105 3.698 12.395 0.6117 0.2678 0.1978 +66828TIP3 H110547 4.028 3.645 12.375 1.7164 -1.8973 1.3267 +66828TIP3 H210548 4.120 3.684 12.489 2.9867 -0.2794 -0.2052 +66829TIP3 OH210549 0.745 10.735 13.523 0.6902 0.5073 0.0983 +66829TIP3 H110550 0.827 10.706 13.562 0.2015 0.8417 1.4083 +66829TIP3 H210551 0.766 10.746 13.430 2.1961 0.8285 0.4489 +66830TIP3 OH210552 7.661 2.078 10.876 -0.0460 -0.1550 0.8817 +66830TIP3 H110553 7.569 2.103 10.882 0.7413 3.6826 -0.3695 +66830TIP3 H210554 7.703 2.123 10.949 1.0057 -1.1063 0.8963 +66831TIP3 OH210555 9.443 8.919 14.384 0.2944 0.2169 -0.0915 +66831TIP3 H110556 9.529 8.877 14.392 -0.3807 -1.4980 -1.1602 +66831TIP3 H210557 9.460 9.000 14.337 1.2911 -0.2302 -0.5306 +66832TIP3 OH210558 9.506 4.640 9.601 0.0725 -0.2522 -0.6520 +66832TIP3 H110559 9.504 4.719 9.547 -0.3491 -0.2213 -0.5924 +66832TIP3 H210560 9.533 4.671 9.687 -1.9051 0.1493 -0.1152 +66833TIP3 OH210561 10.115 2.162 13.753 -0.6704 -0.0008 -0.0502 +66833TIP3 H110562 10.098 2.255 13.742 -3.3109 -0.0125 2.5279 +66833TIP3 H210563 10.092 2.122 13.669 -1.0961 1.4924 -0.6652 +66834TIP3 OH210564 10.684 1.631 12.900 0.3582 0.4226 -0.6171 +66834TIP3 H110565 10.702 1.659 12.810 0.6204 -0.0624 -0.7164 +66834TIP3 H210566 10.768 1.598 12.932 0.8267 2.5576 0.5347 +66835TIP3 OH210567 4.712 10.579 8.267 0.0279 -0.1393 -0.1513 +66835TIP3 H110568 4.748 10.608 8.184 1.1503 -0.0811 0.3280 +66835TIP3 H210569 4.762 10.500 8.288 -0.1407 -0.0753 0.5264 +66836TIP3 OH210570 4.652 4.863 15.763 -0.5627 -0.2585 -0.2918 +66836TIP3 H110571 4.649 4.849 15.858 -2.3577 1.4065 -0.0507 +66836TIP3 H210572 4.696 4.784 15.729 0.4450 -0.7297 1.9190 +66837TIP3 OH210573 3.200 7.356 11.609 0.2906 0.2760 -0.3655 +66837TIP3 H110574 3.278 7.311 11.642 -0.3503 -0.0519 0.7740 +66837TIP3 H210575 3.146 7.286 11.573 1.0996 0.6662 -2.4213 +66838TIP3 OH210576 6.058 10.718 11.407 0.0111 -0.1970 0.4033 +66838TIP3 H110577 6.050 10.637 11.459 -0.1503 0.8008 1.9949 +66838TIP3 H210578 6.025 10.694 11.321 -3.4573 -0.9698 1.7921 +66839TIP3 OH210579 11.346 10.186 11.989 0.0140 -0.3819 -0.1547 +66839TIP3 H110580 11.282 10.250 12.020 0.5039 -0.6935 1.6363 +66839TIP3 H210581 11.408 10.237 11.937 -0.6068 0.2634 -0.2827 +66840TIP3 OH210582 6.738 0.912 13.786 0.0513 0.2839 0.8107 +66840TIP3 H110583 6.786 0.986 13.747 -0.3521 0.0044 -0.2588 +66840TIP3 H210584 6.798 0.877 13.852 1.3577 -0.0718 -0.5042 +66841TIP3 OH210585 8.789 9.206 12.276 -0.0875 -0.0888 -0.1957 +66841TIP3 H110586 8.875 9.248 12.267 0.4821 -0.9435 0.9624 +66841TIP3 H210587 8.806 9.113 12.265 -1.0167 -0.2031 -0.7770 +66842TIP3 OH210588 5.585 2.162 11.471 -0.0883 0.3471 0.4444 +66842TIP3 H110589 5.496 2.169 11.504 0.0203 0.1226 0.7982 +66842TIP3 H210590 5.615 2.076 11.501 -0.4124 -0.4149 -1.3082 +66843TIP3 OH210591 6.156 1.622 14.628 -0.1408 0.1499 -0.6986 +66843TIP3 H110592 6.191 1.545 14.673 1.5623 0.1901 -1.8402 +66843TIP3 H210593 6.110 1.671 14.696 -1.3639 -1.8969 0.0327 +66844TIP3 OH210594 3.558 1.334 13.318 0.3508 -0.3923 -0.1217 +66844TIP3 H110595 3.556 1.377 13.404 1.8793 -0.1268 -0.1984 +66844TIP3 H210596 3.468 1.306 13.304 -0.5413 1.9363 0.3709 +66845TIP3 OH210597 4.383 4.589 16.051 -0.4844 -0.9805 0.0525 +66845TIP3 H110598 4.421 4.527 15.988 -0.6864 -1.0682 0.0171 +66845TIP3 H210599 4.410 4.675 16.019 -1.3446 -0.9649 -0.6800 +66846TIP3 OH210600 5.525 7.978 12.730 -0.1214 0.4345 0.1437 +66846TIP3 H110601 5.522 7.907 12.794 0.5002 -1.1893 -1.5538 +66846TIP3 H210602 5.611 8.018 12.743 0.6426 -0.8767 -0.6423 +66847TIP3 OH210603 10.040 6.179 10.444 -0.0024 0.1705 -0.1655 +66847TIP3 H110604 10.093 6.250 10.408 0.7123 0.3091 1.0872 +66847TIP3 H210605 9.957 6.184 10.397 0.5297 0.9558 -1.0535 +66848TIP3 OH210606 10.086 0.310 13.517 -0.1817 -0.0832 0.1659 +66848TIP3 H110607 10.151 0.302 13.586 -0.9182 1.9288 1.1631 +66848TIP3 H210608 10.030 0.233 13.527 0.5568 -0.5406 0.8723 +66849TIP3 OH210609 7.282 3.683 14.609 -0.4200 -0.0321 -0.2112 +66849TIP3 H110610 7.233 3.745 14.664 -0.3968 0.3930 -0.6647 +66849TIP3 H210611 7.246 3.598 14.632 -3.5867 0.4326 -2.6271 +66850TIP3 OH210612 9.511 0.212 14.181 0.1315 0.3129 0.1396 +66850TIP3 H110613 9.585 0.194 14.239 -0.3226 -1.2990 0.2808 +66850TIP3 H210614 9.534 0.293 14.136 1.5508 0.3327 0.8638 +66851TIP3 OH210615 8.564 7.503 12.964 -0.3977 -0.7515 0.3509 +66851TIP3 H110616 8.517 7.427 12.930 -0.8632 -0.1219 -0.4757 +66851TIP3 H210617 8.640 7.467 13.009 -0.9438 -1.7272 0.5117 +66852TIP3 OH210618 6.469 4.685 15.444 0.3249 -0.1607 0.0233 +66852TIP3 H110619 6.520 4.765 15.430 0.6882 -0.3991 -0.0333 +66852TIP3 H210620 6.494 4.656 15.532 0.8401 -0.6721 -0.2869 +66853TIP3 OH210621 7.526 2.319 7.273 -0.1322 -0.0522 -0.0220 +66853TIP3 H110622 7.436 2.342 7.296 -0.0980 -0.1070 0.1739 +66853TIP3 H210623 7.519 2.232 7.233 -0.0898 -0.3623 0.6282 +66854TIP3 OH210624 3.311 2.110 13.598 -0.3742 -0.4741 0.3005 +66854TIP3 H110625 3.240 2.169 13.622 0.3237 0.2605 0.6182 +66854TIP3 H210626 3.333 2.134 13.508 2.1228 2.1495 1.4429 +66855TIP3 OH210627 5.875 1.074 11.209 0.3646 0.4013 -0.6308 +66855TIP3 H110628 5.859 1.145 11.148 -1.1501 0.3579 -0.3322 +66855TIP3 H210629 5.799 1.016 11.199 0.4957 -0.0359 0.6787 +66856TIP3 OH210630 5.787 5.657 11.817 0.6030 -0.0098 0.1706 +66856TIP3 H110631 5.746 5.597 11.754 0.1351 -0.3680 0.7972 +66856TIP3 H210632 5.756 5.625 11.903 1.9452 -0.0983 0.6433 +66857TIP3 OH210633 6.522 7.546 13.389 0.0970 0.2531 -0.4792 +66857TIP3 H110634 6.566 7.463 13.407 0.0019 0.0970 -0.9692 +66857TIP3 H210635 6.495 7.540 13.298 1.3540 1.3859 -0.9684 +66858TIP3 OH210636 11.223 6.999 13.669 0.5156 1.1623 0.2552 +66858TIP3 H110637 11.184 6.913 13.657 0.8516 1.1717 -1.0007 +66858TIP3 H210638 11.172 7.039 13.739 0.5705 -0.1736 1.0885 +66859TIP3 OH210639 10.792 4.480 11.886 -0.3947 0.2740 -0.2152 +66859TIP3 H110640 10.887 4.481 11.901 -0.7250 2.6198 2.7177 +66859TIP3 H210641 10.772 4.569 11.856 -1.7613 0.0137 -0.1427 +66860TIP3 OH210642 0.648 10.787 12.482 0.3988 -0.1181 -0.0818 +66860TIP3 H110643 0.669 10.738 12.402 -0.6130 -0.5307 -0.1126 +66860TIP3 H210644 0.733 10.814 12.517 0.9169 -0.9038 -0.6936 +66861TIP3 OH210645 0.223 5.296 12.810 -0.1599 -0.9183 -0.7856 +66861TIP3 H110646 0.186 5.375 12.771 -0.2476 -1.4953 -1.8976 +66861TIP3 H210647 0.229 5.317 12.903 -0.2236 0.3757 -1.0481 +66862TIP3 OH210648 4.613 5.132 15.770 0.4629 -0.0950 0.1383 +66862TIP3 H110649 4.612 5.036 15.779 -0.5205 0.0739 2.7431 +66862TIP3 H210650 4.630 5.164 15.858 -1.2673 2.1359 -0.2449 +66863TIP3 OH210651 5.011 6.691 11.074 0.4457 0.1344 -0.4355 +66863TIP3 H110652 5.008 6.596 11.084 -0.2533 0.2815 0.9268 +66863TIP3 H210653 5.077 6.720 11.137 -1.6067 0.8009 1.5315 +66864TIP3 OH210654 3.095 8.531 9.400 0.3262 -0.0296 0.5113 +66864TIP3 H110655 3.158 8.475 9.444 0.0921 -0.4210 0.3579 +66864TIP3 H210656 3.012 8.482 9.405 0.2685 -0.0256 -0.2346 +66865TIP3 OH210657 4.304 8.846 10.450 -0.3702 0.0991 0.5316 +66865TIP3 H110658 4.316 8.821 10.542 0.1645 2.0852 1.0475 +66865TIP3 H210659 4.388 8.828 10.409 -0.0707 0.7769 0.8378 +66866TIP3 OH210660 8.902 2.335 14.913 -0.3682 -0.3347 -0.0046 +66866TIP3 H110661 8.876 2.390 14.987 -0.6425 -0.4170 -0.0414 +66866TIP3 H210662 8.874 2.246 14.938 -2.2530 -0.0842 -1.0453 +66867TIP3 OH210663 9.257 6.532 13.548 0.7242 -0.0836 -0.5209 +66867TIP3 H110664 9.223 6.512 13.460 0.7979 -1.8024 -0.1872 +66867TIP3 H210665 9.202 6.604 13.579 1.0692 0.9758 -2.1797 +66868TIP3 OH210666 6.157 6.328 15.237 -0.3804 0.0394 -0.3377 +66868TIP3 H110667 6.169 6.402 15.177 -1.3840 0.1993 -0.3635 +66868TIP3 H210668 6.230 6.269 15.218 0.9120 1.3974 0.2527 +66869TIP3 OH210669 10.927 1.296 10.661 0.3822 0.2710 -0.5378 +66869TIP3 H110670 11.002 1.238 10.667 -0.3858 -0.5817 1.4227 +66869TIP3 H210671 10.860 1.244 10.616 0.4339 0.4860 -0.8731 +66870TIP3 OH210672 7.070 9.211 15.059 -0.0741 0.8415 0.3888 +66870TIP3 H110673 7.153 9.172 15.034 0.1282 1.6544 -0.2355 +66870TIP3 H210674 7.014 9.200 14.982 0.1221 2.1352 0.0341 +66871TIP3 OH210675 4.418 0.617 11.404 -0.0825 -0.2896 0.4513 +66871TIP3 H110676 4.387 0.678 11.471 -0.9781 -1.0804 0.7831 +66871TIP3 H210677 4.512 0.611 11.418 0.0179 0.9856 0.4291 +66872TIP3 OH210678 0.747 1.729 14.385 -0.5153 -0.1854 -0.1051 +66872TIP3 H110679 0.714 1.688 14.466 0.5216 -2.7528 -0.8815 +66872TIP3 H210680 0.766 1.655 14.327 2.3853 1.3458 -1.3064 +66873TIP3 OH210681 5.685 5.755 15.960 0.2913 0.2426 -0.4443 +66873TIP3 H110682 5.681 5.832 16.016 0.3111 -0.0782 0.0077 +66873TIP3 H210683 5.593 5.734 15.942 0.2462 -0.2238 0.2777 +66874TIP3 OH210684 6.116 7.482 11.847 -0.2041 0.2301 -0.2032 +66874TIP3 H110685 6.185 7.532 11.890 1.1320 0.1395 -2.0968 +66874TIP3 H210686 6.103 7.526 11.763 -1.3596 -0.6754 -0.5288 +66875TIP3 OH210687 8.691 7.434 12.213 -0.1032 -0.4385 0.4349 +66875TIP3 H110688 8.755 7.374 12.175 0.1871 -0.9296 1.6242 +66875TIP3 H210689 8.674 7.499 12.145 0.5284 -1.1562 -0.4306 +66876TIP3 OH210690 7.709 4.309 15.015 -0.2332 0.0881 0.2081 +66876TIP3 H110691 7.771 4.238 15.028 0.9321 0.9525 -0.4720 +66876TIP3 H210692 7.665 4.287 14.933 0.3416 0.2951 -0.1605 +66877TIP3 OH210693 8.595 2.520 8.549 0.2353 -0.1533 -0.0645 +66877TIP3 H110694 8.516 2.494 8.502 0.6751 -1.2601 -0.2214 +66877TIP3 H210695 8.620 2.604 8.510 -0.6836 0.0602 -0.2135 +66878TIP3 OH210696 2.082 11.006 10.235 0.0701 -0.6372 0.3902 +66878TIP3 H110697 2.102 10.933 10.294 -2.4266 -0.9322 0.9763 +66878TIP3 H210698 2.102 11.084 10.287 2.8529 -0.7997 -0.2741 +66879TIP3 OH210699 6.212 0.613 13.486 -0.2340 -0.0892 -0.6886 +66879TIP3 H110700 6.167 0.585 13.405 -1.8115 2.0398 -0.6483 +66879TIP3 H210701 6.224 0.707 13.474 1.1727 -0.0513 0.8280 +66880TIP3 OH210702 8.120 6.509 14.574 -0.2813 0.2511 -0.3274 +66880TIP3 H110703 8.061 6.533 14.502 0.4133 -0.0735 -1.0193 +66880TIP3 H210704 8.063 6.470 14.640 -1.2997 2.7110 0.3804 +66881TIP3 OH210705 10.888 10.478 11.304 0.3267 -0.0132 0.0478 +66881TIP3 H110706 10.871 10.445 11.393 -1.3230 0.5863 -0.0008 +66881TIP3 H210707 10.916 10.569 11.318 -3.7375 1.4800 -0.0582 +66882TIP3 OH210708 1.323 8.638 13.450 -0.6400 0.1086 0.5284 +66882TIP3 H110709 1.317 8.724 13.408 -0.0531 -0.7276 -1.3716 +66882TIP3 H210710 1.283 8.651 13.536 -0.8091 2.2081 0.1956 +66883TIP3 OH210711 2.285 2.997 10.766 -0.1089 -0.2352 -0.5230 +66883TIP3 H110712 2.348 2.961 10.705 1.1026 -0.3613 0.7474 +66883TIP3 H210713 2.216 2.930 10.772 -0.4127 -0.0821 -1.9309 +66884TIP3 OH210714 1.533 8.716 11.944 0.0806 -0.4546 0.2648 +66884TIP3 H110715 1.508 8.662 12.019 -2.3194 0.6391 0.3566 +66884TIP3 H210716 1.629 8.715 11.944 0.1235 -2.8783 1.5346 +66885TIP3 OH210717 6.730 4.594 15.822 -0.2079 -0.6183 0.2270 +66885TIP3 H110718 6.751 4.644 15.901 -0.0292 0.6088 -0.5632 +66885TIP3 H210719 6.797 4.620 15.758 -0.3931 -1.5210 -0.3537 +66886TIP3 OH210720 7.008 11.298 8.083 0.2089 -0.1291 -0.2878 +66886TIP3 H110721 6.977 11.372 8.031 -0.3928 0.5525 0.9722 +66886TIP3 H210722 6.928 11.254 8.111 0.5231 -0.5668 -0.0642 +66887TIP3 OH210723 10.773 4.726 12.049 0.4050 -0.5190 0.6618 +66887TIP3 H110724 10.847 4.673 12.021 0.1639 -0.4233 -0.1839 +66887TIP3 H210725 10.780 4.807 11.998 0.5311 0.0995 1.6313 +66888TIP3 OH210726 5.561 0.928 10.317 0.2153 0.1104 -0.2870 +66888TIP3 H110727 5.625 0.894 10.255 0.5192 -0.6211 0.4065 +66888TIP3 H210728 5.491 0.964 10.262 0.3813 -0.7015 -1.0544 +66889TIP3 OH210729 1.360 1.700 15.527 0.5914 0.2114 -0.2535 +66889TIP3 H110730 1.297 1.658 15.586 -0.1178 2.4091 0.6781 +66889TIP3 H210731 1.324 1.687 15.439 -0.2164 -0.0824 0.1171 +66890TIP3 OH210732 1.223 0.487 14.247 0.0655 -0.2215 -0.0639 +66890TIP3 H110733 1.262 0.530 14.323 1.3928 -0.7425 -0.4318 +66890TIP3 H210734 1.152 0.434 14.284 0.4209 -0.1430 0.7496 +66891TIP3 OH210735 4.576 4.586 12.969 0.3277 0.4162 0.3292 +66891TIP3 H110736 4.512 4.618 12.906 1.3574 2.0887 0.0797 +66891TIP3 H210737 4.617 4.511 12.926 -1.9602 -1.2214 0.8227 +66892TIP3 OH210738 7.334 1.834 14.046 0.7174 0.3277 -0.1209 +66892TIP3 H110739 7.270 1.904 14.035 -0.3840 -0.9175 -2.2076 +66892TIP3 H210740 7.403 1.853 13.984 -0.6902 -1.5191 -2.4173 +66893TIP3 OH210741 10.425 8.460 9.201 -0.0147 -0.1905 -0.1993 +66893TIP3 H110742 10.498 8.485 9.257 -0.8114 0.0047 0.7716 +66893TIP3 H210743 10.370 8.538 9.195 -0.9441 -0.7806 0.3697 +66894TIP3 OH210744 0.195 11.489 12.619 -0.1349 -0.0728 0.9882 +66894TIP3 H110745 0.271 11.529 12.661 0.3892 -1.9469 1.9282 +66894TIP3 H210746 0.176 11.545 12.544 1.3002 1.2057 1.5437 +66895TIP3 OH210747 10.749 3.171 9.888 -0.2173 -0.0237 0.3861 +66895TIP3 H110748 10.693 3.232 9.839 -1.1254 -0.3490 0.9876 +66895TIP3 H210749 10.823 3.154 9.829 -0.0332 1.5024 0.1356 +66896TIP3 OH210750 9.407 0.143 10.938 -0.4202 0.2921 -0.1312 +66896TIP3 H110751 9.447 0.222 10.974 -0.2887 0.3468 -0.3957 +66896TIP3 H210752 9.336 0.122 10.999 -0.7868 0.9097 -0.3398 +66897TIP3 OH210753 7.396 4.949 13.479 0.7725 0.5057 0.1105 +66897TIP3 H110754 7.319 4.917 13.526 1.1114 0.1582 0.4383 +66897TIP3 H210755 7.453 4.872 13.470 1.3698 0.8956 0.4541 +66898TIP3 OH210756 9.130 5.891 14.046 0.3686 0.1135 0.4111 +66898TIP3 H110757 9.191 5.958 14.017 -1.6097 1.6113 -0.5672 +66898TIP3 H210758 9.121 5.905 14.140 1.3061 0.0316 0.5207 +66899TIP3 OH210759 10.762 8.176 11.889 0.6154 -0.3784 -0.0194 +66899TIP3 H110760 10.803 8.089 11.897 -0.0882 -0.8002 -0.8413 +66899TIP3 H210761 10.834 8.233 11.859 1.6489 -0.1475 2.6641 +66900TIP3 OH210762 6.041 9.272 14.156 0.0648 0.1076 0.6984 +66900TIP3 H110763 6.009 9.260 14.245 1.5741 -2.5993 0.9782 +66900TIP3 H210764 6.133 9.296 14.166 0.5703 -1.3637 -0.0693 +66901TIP3 OH210765 10.397 4.257 15.349 -0.6801 0.1781 0.1842 +66901TIP3 H110766 10.332 4.293 15.409 -1.0600 0.5283 -0.4209 +66901TIP3 H210767 10.385 4.163 15.354 -1.0239 0.2259 0.3220 +66902TIP3 OH210768 7.479 3.435 14.192 0.5229 0.2760 -0.2302 +66902TIP3 H110769 7.497 3.348 14.228 0.7747 0.6318 0.5477 +66902TIP3 H210770 7.525 3.437 14.108 0.5081 -0.3447 -0.2518 +66903TIP3 OH210771 0.551 0.419 13.006 -0.0145 0.9498 -0.1178 +66903TIP3 H110772 0.560 0.324 12.995 2.7911 1.2573 -1.2052 +66903TIP3 H210773 0.525 0.430 13.098 1.9663 -0.8189 0.7260 +66904TIP3 OH210774 6.232 4.839 13.246 -0.1235 -0.3471 -0.2801 +66904TIP3 H110775 6.319 4.807 13.270 0.3965 1.0843 -0.1581 +66904TIP3 H210776 6.174 4.797 13.309 0.9735 1.6853 2.2997 +66905TIP3 OH210777 3.023 5.687 15.409 0.2786 -0.5933 0.7028 +66905TIP3 H110778 3.081 5.713 15.338 0.3667 -1.1510 0.5673 +66905TIP3 H210779 2.968 5.618 15.372 -0.7199 0.1659 0.7222 +66906TIP3 OH210780 3.887 4.656 10.490 -0.4314 0.1984 0.0052 +66906TIP3 H110781 3.898 4.646 10.584 -0.3846 -0.1787 -0.0379 +66906TIP3 H210782 3.809 4.712 10.480 -0.1854 0.5897 0.2701 +66907TIP3 OH210783 1.744 5.779 11.476 0.5437 0.4384 0.2170 +66907TIP3 H110784 1.831 5.795 11.439 0.7971 0.9146 0.9894 +66907TIP3 H210785 1.733 5.684 11.471 1.1441 0.3690 0.1900 +66908TIP3 OH210786 5.703 4.048 11.061 -0.0431 0.5250 -0.6358 +66908TIP3 H110787 5.789 4.009 11.048 0.2181 0.5239 0.9099 +66908TIP3 H210788 5.695 4.113 10.991 1.5092 0.9871 -0.4220 +66909TIP3 OH210789 10.215 2.166 9.817 -0.5047 0.6700 -0.2000 +66909TIP3 H110790 10.146 2.181 9.881 2.4960 2.0509 3.0091 +66909TIP3 H210791 10.290 2.136 9.868 1.7654 0.6095 -3.2520 +66910TIP3 OH210792 9.497 6.537 14.694 -0.7310 -0.2121 0.7329 +66910TIP3 H110793 9.489 6.444 14.719 -1.9801 -0.0411 1.0221 +66910TIP3 H210794 9.588 6.559 14.714 -0.7858 -1.0075 1.9756 +66911TIP3 OH210795 10.238 5.950 8.928 0.0895 0.1460 -0.7566 +66911TIP3 H110796 10.246 5.917 9.018 0.0229 -0.3488 -0.9271 +66911TIP3 H210797 10.292 6.029 8.926 -2.9314 2.4962 0.8113 +66912TIP3 OH210798 9.198 7.157 14.071 -0.0959 0.1498 0.0979 +66912TIP3 H110799 9.206 7.176 14.164 -1.7269 -1.2242 0.5584 +66912TIP3 H210800 9.251 7.079 14.057 -0.1710 0.1269 -0.0626 +66913TIP3 OH210801 10.406 7.832 13.922 0.3164 0.1298 -0.2438 +66913TIP3 H110802 10.493 7.873 13.925 1.7710 -2.6479 -0.9563 +66913TIP3 H210803 10.401 7.779 14.001 -1.0239 0.7230 0.0958 +66914TIP3 OH210804 5.151 9.902 13.200 0.7469 -0.2626 0.0653 +66914TIP3 H110805 5.151 9.815 13.161 0.7954 0.0108 -0.5664 +66914TIP3 H210806 5.156 9.887 13.295 1.8012 -0.9348 -0.0764 +66915TIP3 OH210807 5.419 6.733 12.030 0.2422 -0.7992 -0.0396 +66915TIP3 H110808 5.389 6.689 11.951 1.5949 -1.2467 -0.3422 +66915TIP3 H210809 5.424 6.825 12.006 0.0153 -0.8493 -0.2807 +66916TIP3 OH210810 8.976 8.642 14.436 0.4146 0.0735 0.2570 +66916TIP3 H110811 8.902 8.632 14.496 -0.7366 -0.0885 -1.1253 +66916TIP3 H210812 8.976 8.561 14.384 1.8500 -0.1229 0.5113 +66917TIP3 OH210813 2.129 4.002 13.222 -0.8463 0.2137 0.1681 +66917TIP3 H110814 2.053 4.021 13.276 -1.4491 1.1311 -0.9708 +66917TIP3 H210815 2.174 4.086 13.212 -0.1414 -0.1551 0.1277 +66918TIP3 OH210816 0.972 0.491 9.033 0.7096 -0.7191 0.4828 +66918TIP3 H110817 0.899 0.470 8.975 -0.3310 1.8924 0.7303 +66918TIP3 H210818 0.957 0.436 9.111 -0.3715 -1.0095 0.0839 +66919TIP3 OH210819 11.160 3.569 12.213 -0.4993 1.1367 -0.4176 +66919TIP3 H110820 11.165 3.509 12.138 -0.4906 0.1715 0.3213 +66919TIP3 H210821 11.094 3.634 12.189 -1.5714 -0.0067 -0.7002 +66920TIP3 OH210822 6.051 6.045 8.896 0.2165 0.1240 -0.0051 +66920TIP3 H110823 6.069 6.033 8.803 1.1789 0.2790 0.1580 +66920TIP3 H210824 6.038 6.139 8.906 0.8404 0.1969 0.1403 +66921TIP3 OH210825 2.354 3.819 10.283 0.2290 -0.5419 -0.2191 +66921TIP3 H110826 2.448 3.821 10.303 0.3966 3.0124 -0.6132 +66921TIP3 H210827 2.312 3.840 10.366 -0.1216 -0.6768 -0.3619 +66922TIP3 OH210828 3.379 6.494 13.652 0.3412 0.1512 -0.1557 +66922TIP3 H110829 3.457 6.530 13.610 -0.0754 -0.3454 -1.4151 +66922TIP3 H210830 3.384 6.400 13.636 0.1109 -0.0355 0.8381 +66923TIP3 OH210831 2.267 10.225 13.905 0.0303 -0.8402 0.0054 +66923TIP3 H110832 2.295 10.280 13.978 -0.5070 3.3970 -2.6352 +66923TIP3 H210833 2.345 10.216 13.850 -0.3285 -1.1774 -0.4545 +66924TIP3 OH210834 2.168 3.639 13.018 -0.4551 -0.2316 0.1666 +66924TIP3 H110835 2.132 3.569 12.964 1.2333 0.1194 -1.4837 +66924TIP3 H210836 2.262 3.634 13.005 0.0369 -0.0178 2.9912 +66925TIP3 OH210837 1.970 9.254 11.890 -0.4266 -0.3033 0.0289 +66925TIP3 H110838 2.055 9.235 11.850 -1.5658 -2.1614 -1.6896 +66925TIP3 H210839 1.923 9.305 11.824 -0.6873 0.7070 0.9626 +66926TIP3 OH210840 7.756 8.302 12.402 0.0063 -0.3306 0.1624 +66926TIP3 H110841 7.669 8.309 12.442 -0.6069 0.0046 -1.1887 +66926TIP3 H210842 7.776 8.391 12.374 -0.1881 -0.7720 -1.4813 +66927TIP3 OH210843 5.419 4.963 10.784 -0.8426 0.3614 0.0487 +66927TIP3 H110844 5.406 5.024 10.711 -0.4097 0.6684 0.2266 +66927TIP3 H210845 5.447 4.881 10.743 -0.3770 0.6029 -0.1101 +66928TIP3 OH210846 11.508 5.681 11.109 -0.3617 0.3670 -0.3847 +66928TIP3 H110847 11.581 5.632 11.073 -1.1534 -1.3643 0.2592 +66928TIP3 H210848 11.542 5.717 11.191 -1.0240 -3.1401 1.6216 +66929TIP3 OH210849 0.636 9.866 8.216 0.4701 0.2444 0.1730 +66929TIP3 H110850 0.548 9.906 8.212 0.2278 -0.0107 2.0081 +66929TIP3 H210851 0.620 9.772 8.205 0.4813 0.1864 0.6196 +66930TIP3 OH210852 7.133 0.117 7.483 0.0202 0.3759 0.0838 +66930TIP3 H110853 7.168 0.196 7.525 -0.7211 0.2055 1.0633 +66930TIP3 H210854 7.133 0.137 7.390 0.6878 1.1902 0.2425 +66931TIP3 OH210855 4.828 10.507 9.813 -0.0483 -0.6468 -0.1996 +66931TIP3 H110856 4.885 10.570 9.767 -0.8607 0.4794 0.2758 +66931TIP3 H210857 4.795 10.556 9.888 -3.1146 -0.5944 -1.4475 +66932TIP3 OH210858 6.202 0.451 10.178 0.4418 0.5016 0.1417 +66932TIP3 H110859 6.162 0.525 10.222 0.7408 0.5412 0.3483 +66932TIP3 H210860 6.281 0.433 10.228 1.7975 1.7285 -1.4475 +66933TIP3 OH210861 0.896 0.282 11.721 0.1558 0.9309 0.2310 +66933TIP3 H110862 0.936 0.214 11.776 -0.9031 0.1612 0.0796 +66933TIP3 H210863 0.966 0.308 11.661 1.1423 1.3303 1.4970 +66934TIP3 OH210864 10.187 9.051 10.795 0.1478 0.7653 0.1089 +66934TIP3 H110865 10.170 9.035 10.702 -1.0572 -2.6102 0.7821 +66934TIP3 H210866 10.100 9.062 10.834 0.4958 0.0091 1.1382 +66935TIP3 OH210867 3.749 5.213 12.543 0.6102 -0.6947 0.2794 +66935TIP3 H110868 3.790 5.149 12.485 -0.4453 -2.3685 1.3039 +66935TIP3 H210869 3.797 5.205 12.626 1.7277 1.2651 -0.1096 +66936TIP3 OH210870 2.317 6.649 9.387 -0.0701 -0.3415 -0.6602 +66936TIP3 H110871 2.270 6.614 9.311 -1.9796 -0.4417 0.5077 +66936TIP3 H210872 2.321 6.743 9.370 0.8884 -0.5305 -1.5857 +66937TIP3 OH210873 4.749 4.309 12.058 -0.4742 -0.1400 0.3797 +66937TIP3 H110874 4.666 4.357 12.066 0.4413 1.6042 0.0268 +66937TIP3 H210875 4.796 4.329 12.140 1.3220 2.5255 -1.1399 +66938TIP3 OH210876 5.364 2.501 8.344 -0.4401 0.2777 -0.0645 +66938TIP3 H110877 5.423 2.558 8.296 -0.2057 -0.7332 -1.0115 +66938TIP3 H210878 5.280 2.510 8.299 -1.1687 1.9884 1.4914 +66939TIP3 OH210879 9.548 6.811 9.732 -0.2039 -0.6178 -0.6462 +66939TIP3 H110880 9.579 6.902 9.730 -1.1841 -0.2810 -0.7269 +66939TIP3 H210881 9.611 6.764 9.677 1.6865 -0.4478 1.2245 +66940TIP3 OH210882 2.306 10.646 11.268 0.1334 0.5185 -0.1340 +66940TIP3 H110883 2.362 10.569 11.266 0.8514 1.0147 0.0405 +66940TIP3 H210884 2.230 10.620 11.319 1.2109 0.4594 1.5351 +66941TIP3 OH210885 3.055 4.399 12.830 -0.1795 0.8809 -0.0155 +66941TIP3 H110886 3.044 4.389 12.924 0.4051 -2.3791 -0.1622 +66941TIP3 H210887 3.141 4.441 12.820 0.7630 -0.6879 0.9627 +66942TIP3 OH210888 6.493 1.301 12.111 -0.3625 0.2196 -0.1947 +66942TIP3 H110889 6.419 1.270 12.059 -1.5026 1.5503 0.5731 +66942TIP3 H210890 6.547 1.349 12.048 1.0014 -2.4336 -1.2186 +66943TIP3 OH210891 4.992 0.246 9.941 0.2876 -0.2028 -0.3117 +66943TIP3 H110892 4.995 0.190 9.864 -2.3413 -0.0858 -0.5790 +66943TIP3 H210893 4.951 0.327 9.911 2.5248 1.3104 0.4377 +66944TIP3 OH210894 5.283 10.227 11.892 -0.2536 -0.2944 -0.4863 +66944TIP3 H110895 5.252 10.275 11.815 1.0999 0.4569 -0.5973 +66944TIP3 H210896 5.258 10.136 11.876 -0.5876 -0.0352 -1.4876 +66945TIP3 OH210897 4.743 5.551 15.814 0.1174 -0.0040 -0.1454 +66945TIP3 H110898 4.712 5.640 15.833 1.2589 0.4986 -0.5719 +66945TIP3 H210899 4.836 5.552 15.835 0.1700 -1.0853 -0.2379 +66946TIP3 OH210900 5.122 9.330 14.290 -0.3866 0.5271 -0.1070 +66946TIP3 H110901 5.142 9.256 14.232 -0.9665 0.3051 -0.0327 +66946TIP3 H210902 5.194 9.391 14.276 -0.7842 0.7199 -1.4888 +66947TIP3 OH210903 5.771 10.664 9.397 -0.4542 0.1078 0.3014 +66947TIP3 H110904 5.677 10.674 9.379 -0.6417 -0.5257 0.8985 +66947TIP3 H210905 5.784 10.711 9.479 -0.4039 -0.4680 0.6261 +66948TIP3 OH210906 8.082 2.295 12.991 0.0779 0.1276 0.2806 +66948TIP3 H110907 8.034 2.361 13.040 2.2127 1.3077 0.9365 +66948TIP3 H210908 8.129 2.344 12.923 -0.6921 -1.1473 -1.2415 +66949TIP3 OH210909 3.513 2.095 14.271 0.0386 0.0971 -0.0282 +66949TIP3 H110910 3.598 2.076 14.233 -0.4433 -2.8334 0.1489 +66949TIP3 H210911 3.450 2.060 14.208 -0.9994 0.9032 0.5254 +66950TIP3 OH210912 3.232 4.440 14.276 -0.7196 -0.2189 0.4075 +66950TIP3 H110913 3.239 4.349 14.305 -2.8392 -0.2701 0.9598 +66950TIP3 H210914 3.310 4.483 14.312 0.2528 -1.7670 0.2397 +66951TIP3 OH210915 4.662 6.598 15.596 0.1472 -0.0885 0.0045 +66951TIP3 H110916 4.584 6.568 15.551 1.4006 -0.4129 -2.0942 +66951TIP3 H210917 4.630 6.641 15.675 -2.0894 -0.6170 -0.5608 +66952TIP3 OH210918 4.023 7.560 13.764 0.0276 0.2311 0.0822 +66952TIP3 H110919 3.993 7.627 13.703 -1.2768 -0.1147 0.3239 +66952TIP3 H210920 4.116 7.580 13.778 0.1378 0.8216 -1.3410 +66953TIP3 OH210921 6.101 3.484 8.938 -0.0168 0.1703 0.8467 +66953TIP3 H110922 6.121 3.546 8.868 -0.0445 -1.3658 -0.6036 +66953TIP3 H210923 6.186 3.449 8.965 -0.1097 -0.3918 0.4392 +66954TIP3 OH210924 4.602 1.769 12.800 -0.5766 0.6594 0.4193 +66954TIP3 H110925 4.600 1.739 12.891 -0.7761 -2.3606 -0.4817 +66954TIP3 H210926 4.559 1.855 12.803 -1.3208 0.3010 3.0376 +66955TIP3 OH210927 6.856 6.105 15.774 0.4629 -0.0410 -0.2179 +66955TIP3 H110928 6.937 6.071 15.813 0.1747 0.5418 0.9275 +66955TIP3 H210929 6.883 6.185 15.729 0.7430 -0.5492 -0.9701 +66956TIP3 OH210930 8.459 7.378 14.197 -0.6364 -0.6944 0.5873 +66956TIP3 H110931 8.390 7.438 14.169 0.2639 0.3987 0.6513 +66956TIP3 H210932 8.496 7.345 14.115 1.5371 1.9766 0.3674 +66957TIP3 OH210933 6.157 2.187 12.957 -0.7334 0.1047 -0.4392 +66957TIP3 H110934 6.207 2.150 12.885 0.1597 0.6915 -0.1405 +66957TIP3 H210935 6.092 2.243 12.914 0.4325 1.2454 -0.7968 +66958TIP3 OH210936 7.628 10.605 14.910 0.1901 -0.1825 0.8157 +66958TIP3 H110937 7.608 10.517 14.943 -1.6582 -0.5476 -1.0112 +66958TIP3 H210938 7.582 10.664 14.970 -0.1276 -0.5893 0.9783 +66959TIP3 OH210939 4.685 4.958 12.734 0.1568 0.4847 -0.2750 +66959TIP3 H110940 4.730 5.032 12.773 1.0742 1.2122 -2.5231 +66959TIP3 H210941 4.755 4.901 12.702 -0.5292 -0.0601 -0.8425 +66960TIP3 OH210942 5.305 9.854 9.886 -0.2971 -0.3152 -0.3065 +66960TIP3 H110943 5.216 9.843 9.919 0.4399 -0.9007 1.6572 +66960TIP3 H210944 5.311 9.947 9.865 -0.6313 0.2830 2.0044 +66961TIP3 OH210945 5.322 5.537 11.655 -0.5333 -0.3551 -0.1704 +66961TIP3 H110946 5.258 5.583 11.708 0.7564 -0.3232 1.4517 +66961TIP3 H210947 5.271 5.490 11.589 -2.2404 -0.6951 1.3414 +66962TIP3 OH210948 6.514 7.729 12.506 0.5490 0.0434 -0.3939 +66962TIP3 H110949 6.451 7.696 12.441 -0.1576 2.4263 -1.0115 +66962TIP3 H210950 6.463 7.739 12.586 0.3378 1.1594 -0.6590 +66963TIP3 OH210951 6.824 4.710 15.079 -0.2056 0.2072 0.2137 +66963TIP3 H110952 6.813 4.625 15.036 -0.5429 -0.2044 1.0875 +66963TIP3 H210953 6.734 4.742 15.092 -0.1264 0.1183 1.0050 +66964TIP3 OH210954 1.319 4.147 14.606 -0.6201 0.6869 -0.2439 +66964TIP3 H110955 1.275 4.068 14.574 -1.0371 1.3923 -1.4962 +66964TIP3 H210956 1.411 4.121 14.615 -0.5284 0.3455 -1.7754 +66965TIP3 OH210957 5.487 6.534 14.654 0.6636 -0.2530 0.1634 +66965TIP3 H110958 5.555 6.510 14.591 0.3208 0.0457 -0.3277 +66965TIP3 H210959 5.420 6.579 14.602 0.3328 -0.0766 0.7251 +66966TIP3 OH210960 7.258 1.879 11.847 0.2722 0.3685 0.4784 +66966TIP3 H110961 7.189 1.932 11.887 0.9309 0.3212 1.7568 +66966TIP3 H210962 7.214 1.796 11.824 0.3637 -0.7631 3.7957 +66967TIP3 OH210963 5.991 5.950 16.144 0.0448 0.3096 0.0694 +66967TIP3 H110964 6.037 5.961 16.061 2.3964 -1.0020 1.0851 +66967TIP3 H210965 6.043 6.000 16.207 0.3535 -1.5247 1.3423 +66968TIP3 OH210966 8.674 6.120 15.493 -0.0110 -0.4224 0.4216 +66968TIP3 H110967 8.699 6.177 15.421 0.6559 0.5123 1.3638 +66968TIP3 H210968 8.755 6.109 15.544 -0.2188 -1.8985 0.4880 +66969TIP3 OH210969 5.640 1.080 11.781 0.2983 0.2121 -0.1087 +66969TIP3 H110970 5.561 1.063 11.833 0.0199 -0.4530 -0.7306 +66969TIP3 H210971 5.610 1.139 11.711 0.5858 0.7858 0.2422 +66970TIP3 OH210972 2.512 3.394 10.489 0.0337 0.2238 0.1915 +66970TIP3 H110973 2.502 3.302 10.513 -1.3107 0.4297 0.4898 +66970TIP3 H210974 2.576 3.393 10.418 1.7534 -0.7034 1.6719 +66971TIP3 OH210975 8.851 11.076 9.820 0.5923 0.7876 0.5782 +66971TIP3 H110976 8.775 11.039 9.776 1.8308 -1.1714 -0.0371 +66971TIP3 H210977 8.835 11.060 9.913 0.0779 0.7645 0.4886 +66972TIP3 OH210978 9.092 5.676 13.182 0.8579 0.0940 0.1751 +66972TIP3 H110979 9.022 5.733 13.216 0.4938 0.8716 -1.7512 +66972TIP3 H210980 9.089 5.598 13.238 -1.6276 0.0767 0.1350 +66973TIP3 OH210981 9.719 8.542 15.431 -0.3728 -0.6352 -0.5704 +66973TIP3 H110982 9.721 8.548 15.335 0.1295 3.2829 -0.4656 +66973TIP3 H210983 9.809 8.561 15.458 -0.9130 0.2554 0.6886 +66974TIP3 OH210984 5.362 10.076 11.156 -0.2954 -0.5439 0.2583 +66974TIP3 H110985 5.320 10.078 11.070 0.0304 -0.5958 0.0965 +66974TIP3 H210986 5.377 9.983 11.172 -2.2891 -0.7481 1.3288 +66975TIP3 OH210987 5.124 6.623 13.624 0.1297 -0.3395 -0.3850 +66975TIP3 H110988 5.068 6.547 13.640 -1.7496 1.2447 1.1518 +66975TIP3 H210989 5.065 6.698 13.634 2.2203 1.3799 -0.2931 +66976TIP3 OH210990 2.390 3.410 14.911 0.0286 -0.4206 -0.4315 +66976TIP3 H110991 2.479 3.427 14.881 -0.7848 1.1517 -2.1951 +66976TIP3 H210992 2.377 3.317 14.894 0.8841 -0.3711 -1.4875 +66977TIP3 OH210993 5.804 0.442 14.683 0.1801 -0.2877 -0.4294 +66977TIP3 H110994 5.735 0.379 14.661 -1.5251 1.3179 0.0657 +66977TIP3 H210995 5.787 0.466 14.774 -0.3146 2.1347 -1.0890 +66978TIP3 OH210996 9.704 11.223 11.868 0.0810 0.2848 -0.5429 +66978TIP3 H110997 9.652 11.146 11.886 0.2057 -0.0391 -1.5428 +66978TIP3 H210998 9.707 11.270 11.952 -0.3540 -0.5625 -0.0436 +66979TIP3 OH210999 9.046 1.253 10.339 0.3592 0.2298 -0.1752 +66979TIP3 H111000 9.107 1.212 10.279 0.8375 0.5389 0.0937 +66979TIP3 H211001 9.065 1.213 10.424 1.2431 1.4145 0.2114 +66980TIP3 OH211002 8.883 4.725 14.040 0.3286 0.4079 -0.2489 +66980TIP3 H111003 8.797 4.681 14.043 0.0099 1.0012 -0.5425 +66980TIP3 H211004 8.862 4.818 14.038 0.9674 0.5416 -0.8894 +66981TIP3 OH211005 0.499 7.153 12.990 0.1284 -0.1729 -0.3873 +66981TIP3 H111006 0.512 7.113 13.076 0.0862 -0.5633 -0.5592 +66981TIP3 H211007 0.583 7.142 12.945 -0.0234 -0.4876 -0.6024 +66982TIP3 OH211008 10.035 4.838 10.311 -0.0769 0.3832 0.6319 +66982TIP3 H111009 10.044 4.923 10.266 0.2060 0.3015 0.5348 +66982TIP3 H211010 10.125 4.807 10.322 0.0282 1.3510 3.0938 +66983TIP3 OH211011 9.681 5.063 14.744 -0.0990 -0.2816 0.6499 +66983TIP3 H111012 9.720 4.977 14.759 -1.3260 -0.9917 -0.1741 +66983TIP3 H211013 9.641 5.058 14.658 -0.5777 0.9795 0.7733 +66984TIP3 OH211014 8.955 4.832 10.549 -0.4393 0.8663 0.0792 +66984TIP3 H111015 8.927 4.860 10.637 -1.1945 1.2369 -0.2670 +66984TIP3 H211016 8.874 4.801 10.508 0.1066 -0.4084 -0.0866 +66985TIP3 OH211017 8.924 0.812 14.256 0.8981 0.3176 0.0104 +66985TIP3 H111018 8.922 0.844 14.166 0.6660 1.7591 0.4901 +66985TIP3 H211019 8.847 0.852 14.297 2.2426 1.5811 1.4305 +66986TIP3 OH211020 9.562 10.316 13.956 -0.5978 0.3443 -0.0781 +66986TIP3 H111021 9.517 10.245 13.911 -1.7363 0.9605 0.0702 +66986TIP3 H211022 9.562 10.290 14.048 -3.0585 1.5518 0.3278 +66987TIP3 OH211023 4.684 3.618 13.350 0.2054 -0.1345 0.5555 +66987TIP3 H111024 4.712 3.591 13.263 -0.2295 -2.7880 1.1590 +66987TIP3 H211025 4.592 3.592 13.355 0.4164 -0.6858 2.0306 +66988TIP3 OH211026 9.983 6.599 15.242 0.1496 -0.0431 0.1696 +66988TIP3 H111027 10.073 6.577 15.266 0.7446 -0.3256 -2.0941 +66988TIP3 H211028 9.960 6.536 15.174 -1.1136 1.1699 -0.5789 +66989TIP3 OH211029 9.827 6.864 15.111 0.1885 0.0353 -0.4891 +66989TIP3 H111030 9.748 6.814 15.092 0.6775 -0.2946 -1.7540 +66989TIP3 H211031 9.860 6.827 15.192 -0.0834 -0.9114 -0.8014 +66990TIP3 OH211032 6.750 2.447 8.061 -0.5102 0.3742 -0.2433 +66990TIP3 H111033 6.758 2.452 8.156 -1.8262 1.2345 -0.1608 +66990TIP3 H211034 6.714 2.359 8.045 -1.9107 0.8402 0.1990 +66991TIP3 OH211035 5.546 4.518 10.374 -0.4136 -0.4141 -0.2949 +66991TIP3 H111036 5.548 4.471 10.290 0.4307 -0.6284 -0.1632 +66991TIP3 H211037 5.624 4.488 10.420 -1.7214 -1.5472 1.2669 +66992TIP3 OH211038 10.509 6.242 11.506 -0.2166 0.0856 0.2829 +66992TIP3 H111039 10.592 6.288 11.518 -0.2372 0.3059 -0.3726 +66992TIP3 H211040 10.526 6.182 11.434 -1.3548 2.0069 -1.6984 +66993TIP3 OH211041 0.862 11.252 13.199 -0.1395 0.4967 0.3822 +66993TIP3 H111042 0.863 11.192 13.274 -1.7183 0.6588 0.5475 +66993TIP3 H211043 0.829 11.334 13.234 0.2515 0.9322 -0.2499 +66994TIP3 OH211044 1.045 3.812 14.273 -0.2298 -0.0861 -0.7971 +66994TIP3 H111045 0.988 3.875 14.230 -1.2404 -1.8023 -2.1082 +66994TIP3 H211046 1.104 3.782 14.203 -0.4156 -1.2764 -0.4652 +66995TIP3 OH211047 5.841 0.527 12.397 0.1466 0.6445 -0.1681 +66995TIP3 H111048 5.849 0.458 12.463 1.7656 -0.6243 -1.5935 +66995TIP3 H211049 5.781 0.591 12.436 0.1175 -0.6163 2.0092 +66996TIP3 OH211050 2.798 6.384 12.721 0.1091 0.2364 -0.3395 +66996TIP3 H111051 2.789 6.352 12.810 1.3332 -0.7276 -0.5315 +66996TIP3 H211052 2.877 6.437 12.722 0.0850 0.2906 -0.8312 +66997TIP3 OH211053 9.126 7.312 12.683 0.0886 -0.1484 -0.0783 +66997TIP3 H111054 9.035 7.305 12.711 0.4450 -0.8021 0.9709 +66997TIP3 H211055 9.168 7.364 12.750 0.5428 -0.0314 -0.4452 +66998TIP3 OH211056 8.477 4.862 13.064 0.6796 0.1984 -0.4586 +66998TIP3 H111057 8.439 4.776 13.045 1.8507 -0.4226 -0.0621 +66998TIP3 H211058 8.431 4.892 13.142 0.0377 0.0916 -0.7855 +66999TIP3 OH211059 9.538 9.027 14.677 -0.2110 -0.1904 -0.4988 +66999TIP3 H111060 9.565 8.995 14.591 -0.5878 -1.3731 -0.2076 +66999TIP3 H211061 9.613 9.007 14.734 0.1173 0.7713 -0.5897 +67000TIP3 OH211062 9.976 9.752 11.511 0.4932 -0.7119 -0.3681 +67000TIP3 H111063 10.023 9.733 11.592 0.4671 -0.3572 -0.2710 +67000TIP3 H211064 9.911 9.818 11.535 0.7504 -0.3087 -0.7588 +67001TIP3 OH211065 10.826 8.825 11.701 0.0677 -0.0694 -0.9197 +67001TIP3 H111066 10.905 8.877 11.719 0.4310 -0.3690 -1.6072 +67001TIP3 H211067 10.852 8.766 11.629 -0.7328 -0.2863 -1.0402 +67002TIP3 OH211068 8.094 7.586 9.847 -0.0887 0.5414 -0.0616 +67002TIP3 H111069 8.072 7.678 9.854 0.9627 0.7374 0.9247 +67002TIP3 H211070 8.023 7.540 9.893 -0.8583 0.8053 -0.9633 +67003TIP3 OH211071 6.739 6.564 11.878 -0.1274 0.3010 0.3494 +67003TIP3 H111072 6.834 6.557 11.871 -0.2426 -1.4619 0.0206 +67003TIP3 H211073 6.711 6.608 11.797 0.3620 0.3651 0.2156 +67004TIP3 OH211074 0.304 8.937 15.349 -0.2606 -0.1793 -0.0685 +67004TIP3 H111075 0.304 8.980 15.264 -0.8362 0.3259 0.1879 +67004TIP3 H211076 0.225 8.967 15.392 0.2080 -0.1540 0.7938 +67005TIP3 OH211077 3.202 0.337 7.790 0.2718 -0.8884 -0.3030 +67005TIP3 H111078 3.222 0.252 7.829 -0.9078 -1.0571 -0.0311 +67005TIP3 H211079 3.272 0.352 7.727 0.6213 -1.9536 -0.1826 +67006TIP3 OH211080 4.028 5.129 11.990 0.4926 -0.1838 -0.5251 +67006TIP3 H111081 4.004 5.036 11.993 1.3220 -0.3965 -0.0867 +67006TIP3 H211082 4.041 5.153 12.082 1.7311 -0.0374 -0.7180 +67007TIP3 OH211083 0.322 4.320 7.815 0.3092 -0.5206 -0.1458 +67007TIP3 H111084 0.247 4.267 7.789 -0.1186 -1.6649 2.9305 +67007TIP3 H211085 0.398 4.262 7.804 0.0829 -1.1432 1.3086 +67008TIP3 OH211086 6.358 4.072 9.271 0.2018 -0.0469 -0.2014 +67008TIP3 H111087 6.439 4.034 9.236 1.8634 2.5745 0.5069 +67008TIP3 H211088 6.348 4.032 9.357 -0.4482 -1.8618 -1.0516 +67009TIP3 OH211089 10.314 7.275 14.757 -0.2082 0.3413 -0.2860 +67009TIP3 H111090 10.310 7.337 14.684 -0.0538 2.0719 1.1126 +67009TIP3 H211091 10.354 7.324 14.829 -1.0556 -1.0581 1.2243 +67010TIP3 OH211092 9.894 7.570 9.163 -0.2308 -0.5503 0.3269 +67010TIP3 H111093 9.911 7.500 9.226 0.2396 -0.2906 0.4943 +67010TIP3 H211094 9.972 7.625 9.168 -0.3698 -0.3062 -0.1885 +67011TIP3 OH211095 2.464 7.864 10.307 0.3696 0.1522 -0.2180 +67011TIP3 H111096 2.460 7.886 10.214 -0.6652 0.5700 -0.0924 +67011TIP3 H211097 2.392 7.914 10.346 0.1197 -0.8523 0.6324 +67012TIP3 OH211098 1.984 8.519 14.262 0.1715 0.1891 -0.4071 +67012TIP3 H111099 1.897 8.547 14.236 -0.7724 0.3050 2.5046 +67012TIP3 H211100 1.997 8.559 14.348 2.0696 -1.8410 0.3401 +67013TIP3 OH211101 6.977 6.289 11.710 -0.1195 0.6423 -0.5399 +67013TIP3 H111102 7.016 6.372 11.738 -0.5309 1.1927 -1.5548 +67013TIP3 H211103 6.974 6.295 11.614 1.9727 -1.4949 -0.8214 +67014TIP3 OH211104 0.958 8.854 13.212 -0.2103 -0.1555 0.6012 +67014TIP3 H111105 0.906 8.920 13.258 1.6847 1.4654 0.5275 +67014TIP3 H211106 0.985 8.793 13.279 -0.0512 0.4567 1.1045 +67015TIP3 OH211107 9.033 9.100 12.030 -0.2909 0.9310 -0.1562 +67015TIP3 H111108 8.963 9.036 12.015 -0.4850 0.3540 2.6201 +67015TIP3 H211109 9.113 9.048 12.035 -0.4288 0.8468 1.9582 +67016TIP3 OH211110 5.691 5.322 12.682 -1.0758 -0.1558 0.2382 +67016TIP3 H111111 5.657 5.332 12.593 1.8932 1.0474 -0.8659 +67016TIP3 H211112 5.713 5.229 12.689 -1.0412 -0.1986 -0.4063 +67017TIP3 OH211113 2.748 3.127 10.893 -0.1662 0.3243 0.0554 +67017TIP3 H111114 2.790 3.043 10.875 -0.1724 0.0104 1.3759 +67017TIP3 H211115 2.789 3.189 10.833 0.3448 -0.4840 -0.4342 +67018TIP3 OH211116 11.154 8.933 9.795 0.2023 0.1807 0.0963 +67018TIP3 H111117 11.104 8.942 9.877 -0.3710 2.6031 -0.4356 +67018TIP3 H211118 11.150 8.839 9.775 -0.7441 -0.2807 2.1538 +67019TIP3 OH211119 6.775 8.516 10.842 0.1834 0.0254 0.0302 +67019TIP3 H111120 6.821 8.540 10.762 0.9128 -2.7678 -0.4750 +67019TIP3 H211121 6.704 8.458 10.813 -1.2897 1.1677 1.1830 +67020TIP3 OH211122 1.119 0.908 13.495 -0.3714 -0.0703 0.2410 +67020TIP3 H111123 1.198 0.892 13.546 -0.2083 -0.1977 -0.0495 +67020TIP3 H211124 1.093 0.821 13.463 -0.6076 -0.0235 0.3027 +67021TIP3 OH211125 2.731 2.394 8.958 -0.1828 0.2608 0.0275 +67021TIP3 H111126 2.677 2.437 8.893 0.2546 1.1210 0.2210 +67021TIP3 H211127 2.821 2.419 8.935 -0.0250 0.5754 0.9557 +67022TIP3 OH211128 3.988 2.383 9.304 -0.2860 -0.5003 -0.4919 +67022TIP3 H111129 4.010 2.405 9.214 -0.6056 1.0253 -0.2164 +67022TIP3 H211130 4.072 2.376 9.349 -0.1583 1.4631 -0.3236 +67023TIP3 OH211131 8.694 10.121 10.737 0.0189 0.3016 0.2417 +67023TIP3 H111132 8.601 10.102 10.726 0.7103 -2.0863 -2.5994 +67023TIP3 H211133 8.702 10.214 10.715 -1.8151 0.9660 2.0144 +67024TIP3 OH211134 1.265 1.520 11.732 -0.2108 0.1859 -0.4018 +67024TIP3 H111135 1.204 1.463 11.688 0.8503 -0.4634 -1.0652 +67024TIP3 H211136 1.316 1.462 11.789 -1.7540 1.0249 2.0185 +67025TIP3 OH211137 4.492 9.662 9.534 -0.6026 -0.2725 0.3929 +67025TIP3 H111138 4.587 9.669 9.538 -0.5565 -0.4132 -0.3322 +67025TIP3 H211139 4.461 9.751 9.518 -0.6457 -0.1130 1.2688 +67026TIP3 OH211140 3.249 5.173 8.093 0.9404 0.4064 0.7728 +67026TIP3 H111141 3.207 5.254 8.065 0.3565 0.3593 1.5025 +67026TIP3 H211142 3.340 5.199 8.111 0.2246 1.4291 3.2431 +67027TIP3 OH211143 1.486 2.630 10.496 -0.1346 0.0713 -0.7926 +67027TIP3 H111144 1.426 2.624 10.422 -0.7800 -1.1453 -0.1899 +67027TIP3 H211145 1.555 2.566 10.476 -0.0127 0.1472 -0.6164 +67028TIP3 OH211146 5.725 6.297 12.076 0.5162 -0.4520 -0.6528 +67028TIP3 H111147 5.789 6.350 12.124 -0.8730 -0.8087 1.8032 +67028TIP3 H211148 5.761 6.208 12.078 1.7069 -0.0699 -2.6785 +67029TIP3 OH211149 8.074 10.180 15.123 0.0393 -0.3729 0.0896 +67029TIP3 H111150 8.001 10.126 15.091 -1.5412 1.0302 1.1551 +67029TIP3 H211151 8.135 10.117 15.162 0.3960 -1.7853 -2.4938 +67030TIP3 OH211152 3.637 8.119 15.542 0.2680 -0.1969 0.1391 +67030TIP3 H111153 3.574 8.071 15.596 1.1071 -0.2415 1.1218 +67030TIP3 H211154 3.609 8.102 15.452 -0.6285 -0.8877 0.5236 +67031TIP3 OH211155 1.588 0.655 10.593 0.3180 0.2411 0.1442 +67031TIP3 H111156 1.670 0.609 10.572 0.8013 0.1886 2.0126 +67031TIP3 H211157 1.611 0.748 10.587 1.0877 0.2613 2.4981 +67032TIP3 OH211158 4.043 5.416 13.771 0.1593 -0.4260 0.7055 +67032TIP3 H111159 3.993 5.421 13.690 -0.5096 0.2952 1.1395 +67032TIP3 H211160 3.984 5.372 13.832 0.2941 -0.1371 1.0503 +67033TIP3 OH211161 9.852 3.423 8.784 0.3788 -0.0480 -0.1426 +67033TIP3 H111162 9.757 3.419 8.789 0.2572 0.8537 -1.2206 +67033TIP3 H211163 9.881 3.429 8.875 -0.5804 -0.4858 0.2053 +67034TIP3 OH211164 1.045 10.352 13.730 0.4775 0.1369 -0.1661 +67034TIP3 H111165 1.121 10.314 13.685 -0.5993 -0.6783 -1.3427 +67034TIP3 H211166 0.998 10.277 13.766 0.1711 0.6350 0.5056 +67035TIP3 OH211167 0.189 3.238 12.350 -0.0296 0.0889 0.7261 +67035TIP3 H111168 0.150 3.155 12.376 -0.2372 -0.1276 -0.2179 +67035TIP3 H211169 0.279 3.215 12.325 -0.0372 0.1732 0.6216 +67036TIP3 OH211170 2.617 5.083 9.503 -0.3663 -0.3115 0.1415 +67036TIP3 H111171 2.584 5.142 9.435 -0.9863 -0.3921 0.3680 +67036TIP3 H211172 2.542 5.066 9.559 -0.1870 -1.2797 0.1095 +67037TIP3 OH211173 2.464 8.126 9.212 0.4392 0.0554 -0.0250 +67037TIP3 H111174 2.470 8.085 9.126 1.3061 0.2307 -0.0604 +67037TIP3 H211175 2.373 8.152 9.220 0.4961 0.6833 -1.1951 +67038TIP3 OH211176 2.151 3.846 9.454 0.0127 0.5311 -1.0260 +67038TIP3 H111177 2.195 3.811 9.376 -1.0656 -0.2824 -1.2968 +67038TIP3 H211178 2.069 3.882 9.421 0.2096 1.5270 -0.4520 +67039TIP3 OH211179 6.870 6.443 15.874 -0.5858 -0.4157 0.2031 +67039TIP3 H111180 6.791 6.427 15.926 -0.5231 -0.6141 0.2390 +67039TIP3 H211181 6.917 6.511 15.922 -0.2388 -1.0082 0.7259 +67040TIP3 OH211182 5.172 8.017 9.383 0.1179 0.0677 -0.0322 +67040TIP3 H111183 5.225 8.030 9.462 -1.4933 0.0225 1.0942 +67040TIP3 H211184 5.214 7.943 9.339 0.5975 -0.4177 1.1826 +67041TIP3 OH211185 7.268 9.848 14.570 0.4633 -0.3057 0.0598 +67041TIP3 H111186 7.299 9.890 14.489 2.6982 2.6078 2.1813 +67041TIP3 H211187 7.181 9.885 14.585 -0.5450 -1.8670 -1.5578 +67042TIP3 OH211188 5.833 11.315 12.186 -0.0919 -0.4393 -0.2066 +67042TIP3 H111189 5.828 11.254 12.259 0.4783 -1.3610 -0.9002 +67042TIP3 H211190 5.818 11.401 12.224 0.5105 -0.8700 1.0455 +67043TIP3 OH211191 2.932 7.590 12.479 0.4275 0.6408 0.1388 +67043TIP3 H111192 2.957 7.619 12.567 -0.4841 -0.1842 0.7019 +67043TIP3 H211193 2.836 7.593 12.479 0.2952 -1.5849 0.0087 +67044TIP3 OH211194 6.400 3.421 12.757 0.6163 0.1665 0.2497 +67044TIP3 H111195 6.475 3.476 12.778 1.1048 -0.2986 -0.2347 +67044TIP3 H211196 6.325 3.479 12.764 1.1300 0.9371 -0.4011 +67045TIP3 OH211197 3.789 8.109 14.467 -0.0039 -0.5062 -0.8353 +67045TIP3 H111198 3.785 8.199 14.498 1.0469 -0.7725 0.1526 +67045TIP3 H211199 3.745 8.111 14.382 -2.8118 0.2922 0.5143 +67046TIP3 OH211200 3.260 7.521 12.845 -0.1242 0.2845 0.3053 +67046TIP3 H111201 3.270 7.591 12.909 1.0948 1.1182 -0.7404 +67046TIP3 H211202 3.178 7.542 12.799 -0.9734 -0.2919 1.5211 +67047TIP3 OH211203 8.641 4.821 8.573 0.0746 0.1694 -0.1514 +67047TIP3 H111204 8.576 4.757 8.602 -1.0581 0.2459 -2.2689 +67047TIP3 H211205 8.610 4.904 8.610 -0.5871 0.0580 -0.4272 +67048TIP3 OH211206 6.687 9.159 15.577 0.2960 0.5323 0.4131 +67048TIP3 H111207 6.720 9.112 15.654 0.0813 -0.2792 0.0299 +67048TIP3 H211208 6.595 9.133 15.571 0.2826 0.6817 -0.0494 +67049TIP3 OH211209 4.917 5.925 11.247 -0.3614 0.1055 -0.3938 +67049TIP3 H111210 4.844 5.892 11.195 -0.3920 -1.1920 0.4338 +67049TIP3 H211211 4.971 5.848 11.265 -0.4406 0.4593 1.6260 +67050TIP3 OH211212 7.082 2.281 11.834 0.3944 0.3850 -0.0900 +67050TIP3 H111213 7.073 2.345 11.904 0.2936 0.1414 0.1182 +67050TIP3 H211214 7.102 2.334 11.756 -1.4703 0.8567 -0.3092 +67051TIP3 OH211215 6.547 4.425 15.311 0.0163 -0.1807 0.3500 +67051TIP3 H111216 6.515 4.509 15.279 -1.5887 -0.5897 0.8300 +67051TIP3 H211217 6.510 4.416 15.399 0.9232 -0.9903 0.6800 +67052TIP3 OH211218 2.465 2.649 13.433 0.3497 -0.3689 -0.1431 +67052TIP3 H111219 2.498 2.571 13.388 -0.1986 -0.6867 0.0004 +67052TIP3 H211220 2.451 2.713 13.363 2.0206 0.0654 -0.1331 +67053TIP3 OH211221 10.848 4.830 12.568 0.3247 -0.8036 -0.3137 +67053TIP3 H111222 10.815 4.777 12.496 2.7308 -0.7850 -1.5253 +67053TIP3 H211223 10.892 4.904 12.526 0.8470 -0.2079 1.1878 +67054TIP3 OH211224 11.135 7.764 14.356 -0.5701 0.2422 -0.5871 +67054TIP3 H111225 11.081 7.757 14.277 -0.1837 2.1987 -1.0623 +67054TIP3 H211226 11.218 7.723 14.332 -0.7278 0.1142 -0.9213 +67055TIP3 OH211227 8.404 10.134 13.128 -0.3678 -0.1310 -0.9974 +67055TIP3 H111228 8.340 10.121 13.058 -0.7550 0.5095 -0.7720 +67055TIP3 H211229 8.366 10.091 13.204 -0.3015 -0.1758 -0.9892 +67056TIP3 OH211230 9.794 3.873 15.022 0.0656 0.2726 -0.0895 +67056TIP3 H111231 9.740 3.815 15.076 -1.0381 0.6110 -0.7852 +67056TIP3 H211232 9.738 3.949 15.006 0.8871 0.7924 -0.5572 +67057TIP3 OH211233 5.176 10.497 12.788 0.0503 -0.6505 -0.4735 +67057TIP3 H111234 5.237 10.423 12.792 1.6215 0.5356 -1.2901 +67057TIP3 H211235 5.219 10.566 12.839 -1.0970 -0.0975 -0.2261 +67058TIP3 OH211236 9.046 6.715 13.614 -0.0422 1.0391 -0.3287 +67058TIP3 H111237 8.983 6.788 13.615 0.2664 1.4299 -2.7862 +67058TIP3 H211238 9.000 6.643 13.656 -0.4250 2.5351 2.0333 +67059TIP3 OH211239 7.176 7.113 12.066 0.3366 -0.0061 -0.0276 +67059TIP3 H111240 7.164 7.021 12.044 -0.5706 -0.0748 0.6808 +67059TIP3 H211241 7.088 7.151 12.060 0.2628 0.2592 2.0726 +67060TIP3 OH211242 8.829 7.663 13.618 -0.1267 -0.2278 0.2609 +67060TIP3 H111243 8.889 7.723 13.574 1.3206 -1.4745 0.4496 +67060TIP3 H211244 8.775 7.720 13.674 0.1668 1.0243 -0.6851 +67061TIP3 OH211245 11.337 2.398 10.474 0.1045 0.1046 -0.3851 +67061TIP3 H111246 11.288 2.373 10.552 -1.1377 0.3639 -1.0580 +67061TIP3 H211247 11.424 2.362 10.488 0.0433 0.5599 1.3313 +67062TIP3 OH211248 7.966 5.575 10.457 0.3203 0.1896 0.3931 +67062TIP3 H111249 7.982 5.662 10.493 -1.1406 0.8810 -0.5476 +67062TIP3 H211250 7.940 5.522 10.533 -0.4373 1.0140 0.7227 +67063TIP3 OH211251 2.042 9.392 12.671 0.1567 0.2593 -0.0218 +67063TIP3 H111252 1.980 9.339 12.622 -1.3731 -0.1200 2.1888 +67063TIP3 H211253 1.993 9.471 12.695 1.9808 2.1507 -2.0913 +67064TIP3 OH211254 8.894 3.880 14.500 0.3857 -0.3464 -0.1842 +67064TIP3 H111255 8.871 3.963 14.459 0.4871 -0.3777 -0.3036 +67064TIP3 H211256 8.835 3.816 14.460 1.3947 -0.6165 -1.2760 +67065TIP3 OH211257 9.300 9.316 13.587 -0.7860 0.4832 0.0745 +67065TIP3 H111258 9.268 9.244 13.532 -0.6887 -0.8688 1.7015 +67065TIP3 H211259 9.231 9.381 13.584 -0.9065 0.3265 -1.3889 +67066TIP3 OH211260 8.902 1.632 13.242 -0.1949 0.3194 -0.4677 +67066TIP3 H111261 8.925 1.725 13.244 0.8676 0.0722 -0.4683 +67066TIP3 H211262 8.978 1.588 13.281 -1.0855 -0.4726 0.4039 +67067TIP3 OH211263 5.612 5.740 15.375 0.0506 0.5673 0.0813 +67067TIP3 H111264 5.601 5.663 15.431 -0.2036 -0.8960 -1.8656 +67067TIP3 H211265 5.534 5.739 15.319 -0.2554 2.6307 0.4234 +67068TIP3 OH211266 2.352 8.558 8.418 0.2418 0.5116 0.4418 +67068TIP3 H111267 2.320 8.564 8.328 0.6511 0.3300 0.2795 +67068TIP3 H211268 2.378 8.467 8.428 0.0293 0.4922 0.8033 +67069TIP3 OH211269 9.841 7.129 15.025 0.1723 -0.0852 -0.1355 +67069TIP3 H111270 9.791 7.142 14.945 1.5888 -1.0815 -1.2257 +67069TIP3 H211271 9.812 7.044 15.057 -0.8788 0.6010 0.8174 +67070TIP3 OH211272 2.634 2.992 11.226 -0.2053 -0.2063 0.0107 +67070TIP3 H111273 2.605 2.905 11.196 -0.1293 -0.8595 1.6909 +67070TIP3 H211274 2.729 2.988 11.220 -0.2445 0.1277 -0.8494 +67071TIP3 OH211275 2.133 6.396 12.932 0.1758 0.4404 0.4313 +67071TIP3 H111276 2.054 6.436 12.896 -0.1075 -0.4001 0.1040 +67071TIP3 H211277 2.191 6.384 12.857 -0.4876 -1.4773 0.1659 +67072TIP3 OH211278 5.769 7.527 11.713 0.7839 -0.5605 -0.2952 +67072TIP3 H111279 5.692 7.489 11.755 0.4248 -0.5925 -0.9605 +67072TIP3 H211280 5.832 7.456 11.711 1.1816 -0.2626 1.1038 +67073TIP3 OH211281 6.113 7.016 10.466 -0.1848 -0.3754 0.0758 +67073TIP3 H111282 6.170 7.090 10.445 2.6731 -1.8540 1.8578 +67073TIP3 H211283 6.164 6.939 10.440 -2.8279 -1.8007 -1.2327 +67074TIP3 OH211284 7.275 5.327 8.618 0.5582 0.2348 -0.2960 +67074TIP3 H111285 7.206 5.334 8.685 0.3597 -0.1586 -0.4588 +67074TIP3 H211286 7.241 5.378 8.544 0.8581 0.8222 -0.0382 +67075TIP3 OH211287 0.810 7.153 11.811 -0.1035 0.2417 0.2021 +67075TIP3 H111288 0.777 7.140 11.900 -0.6084 -1.1979 -0.1659 +67075TIP3 H211289 0.854 7.071 11.790 2.2603 1.4521 0.0217 +67076TIP3 OH211290 9.690 6.576 13.449 -0.2457 -0.2523 -0.0887 +67076TIP3 H111291 9.719 6.637 13.516 1.3749 -0.4275 -0.5788 +67076TIP3 H211292 9.702 6.489 13.487 -1.5902 -0.3241 0.2358 +67077TIP3 OH211293 7.649 7.134 13.016 -0.1401 0.2733 -0.3460 +67077TIP3 H111294 7.584 7.151 13.084 -1.3799 1.0790 -1.6747 +67077TIP3 H211295 7.669 7.041 13.025 1.6151 0.8106 2.6700 +67078TIP3 OH211296 1.404 6.766 10.350 0.4900 -0.2101 -0.9406 +67078TIP3 H111297 1.353 6.839 10.314 -1.5449 -0.2126 1.6454 +67078TIP3 H211298 1.362 6.688 10.315 0.4783 -0.1922 -0.9665 +67079TIP3 OH211299 5.433 10.773 12.632 0.5428 -0.3322 -0.0324 +67079TIP3 H111300 5.492 10.749 12.703 0.5086 1.2213 0.5673 +67079TIP3 H211301 5.433 10.869 12.632 -1.5276 -0.2804 -0.3800 +67080TIP3 OH211302 1.395 5.406 11.383 -0.5141 -0.2189 -0.6123 +67080TIP3 H111303 1.301 5.388 11.382 -0.8139 1.2124 -1.1018 +67080TIP3 H211304 1.401 5.502 11.386 0.9288 -0.2904 2.0076 +67081TIP3 OH211305 9.188 4.917 14.846 -0.2284 0.5349 0.2084 +67081TIP3 H111306 9.161 4.856 14.915 0.5702 1.2757 1.1949 +67081TIP3 H211307 9.131 4.993 14.857 -0.9211 0.1690 -0.7389 +67082TIP3 OH211308 7.780 11.614 13.041 0.2960 -0.3950 -0.6115 +67082TIP3 H111309 7.828 11.570 12.970 0.7827 -0.7552 -0.0688 +67082TIP3 H211310 7.717 11.548 13.072 0.1944 -0.2944 -0.6021 +67083TIP3 OH211311 7.727 8.614 9.995 -0.3483 -0.1275 0.6630 +67083TIP3 H111312 7.792 8.656 10.052 0.5487 -2.9461 1.8777 +67083TIP3 H211313 7.719 8.674 9.921 3.8276 0.3365 0.3121 +67084TIP3 OH211314 5.178 8.936 12.980 0.1925 -0.4530 -0.0260 +67084TIP3 H111315 5.221 8.986 13.049 1.7158 -0.3893 -0.9742 +67084TIP3 H211316 5.183 8.845 13.010 1.9034 -0.5618 -0.5359 +67085TIP3 OH211317 10.756 7.653 14.767 -0.1614 -0.2047 -0.2037 +67085TIP3 H111318 10.806 7.731 14.744 1.6832 -1.2638 0.0001 +67085TIP3 H211319 10.694 7.682 14.834 0.5633 1.0527 -0.0559 +67086TIP3 OH211320 1.104 0.125 11.191 -0.5628 0.7354 0.0158 +67086TIP3 H111321 1.013 0.144 11.212 -0.9176 0.7931 -1.4486 +67086TIP3 H211322 1.133 0.200 11.140 0.0572 0.3580 -0.1945 +67087TIP3 OH211323 11.098 10.104 14.481 -0.3508 0.2276 0.4601 +67087TIP3 H111324 11.072 10.153 14.559 0.1297 0.9496 0.1823 +67087TIP3 H211325 11.153 10.033 14.514 -1.2184 -0.2587 0.8884 +67088TIP3 OH211326 8.966 6.283 13.138 -0.0086 0.0751 -0.0724 +67088TIP3 H111327 9.014 6.360 13.107 -1.1868 1.0701 0.5022 +67088TIP3 H211328 8.884 6.318 13.174 -0.9312 -1.5168 -0.5144 +67089TIP3 OH211329 2.478 7.339 8.020 0.3041 -0.4020 0.2786 +67089TIP3 H111330 2.420 7.364 7.949 3.2267 1.3402 -1.7288 +67089TIP3 H211331 2.446 7.388 8.096 -1.3168 -0.2362 -0.4725 +67090TIP3 OH211332 7.066 8.926 14.050 -0.2108 0.3288 0.8413 +67090TIP3 H111333 6.989 8.980 14.029 -1.5857 -1.8478 -0.1178 +67090TIP3 H211334 7.038 8.871 14.123 -0.1164 -1.4191 -0.3548 +67091TIP3 OH211335 0.229 10.500 15.056 0.0854 0.1166 0.0045 +67091TIP3 H111336 0.199 10.579 15.099 -1.8585 0.0790 -1.1403 +67091TIP3 H211337 0.150 10.447 15.046 1.1189 -1.4291 -0.3726 +67092TIP3 OH211338 2.590 0.940 13.885 0.1961 0.1919 -0.2179 +67092TIP3 H111339 2.652 0.967 13.952 1.4740 -1.5583 -0.6225 +67092TIP3 H211340 2.644 0.918 13.809 -1.1379 1.3025 -1.5752 +67093TIP3 OH211341 10.631 10.481 12.086 0.1785 -0.8994 -0.2910 +67093TIP3 H111342 10.604 10.453 11.999 0.2374 -3.3629 0.4182 +67093TIP3 H211343 10.548 10.491 12.134 0.0233 2.0212 -0.9580 +67094TIP3 OH211344 9.460 9.472 11.192 0.3769 0.2761 -0.2507 +67094TIP3 H111345 9.483 9.565 11.197 4.1682 -0.5231 0.2679 +67094TIP3 H211346 9.413 9.463 11.109 -2.0072 2.9086 0.6671 +67095TIP3 OH211347 0.494 4.329 11.333 0.5027 -0.7676 0.3955 +67095TIP3 H111348 0.447 4.372 11.261 0.8238 1.0056 1.1770 +67095TIP3 H211349 0.465 4.238 11.329 -3.2215 0.2012 0.9038 +67096TIP3 OH211350 2.893 8.103 11.727 -0.3756 -0.5131 0.0279 +67096TIP3 H111351 2.855 8.164 11.665 -0.3404 -1.2703 -0.7508 +67096TIP3 H211352 2.896 8.019 11.681 -0.1593 -1.0479 0.9712 +67097TIP3 OH211353 11.288 10.755 13.140 0.2590 -0.4804 -0.3470 +67097TIP3 H111354 11.233 10.746 13.063 -0.7603 -1.2205 0.4280 +67097TIP3 H211355 11.347 10.828 13.120 -2.5322 1.9735 -0.3342 +67098TIP3 OH211356 10.695 1.940 13.352 0.1132 -0.6857 -0.1538 +67098TIP3 H111357 10.714 2.028 13.319 -2.9707 0.6594 1.2214 +67098TIP3 H211358 10.757 1.883 13.307 0.5967 1.8489 -3.0198 +67099TIP3 OH211359 9.264 3.320 11.432 -0.2689 0.0284 -0.1019 +67099TIP3 H111360 9.230 3.407 11.455 -0.6567 -0.5702 1.8438 +67099TIP3 H211361 9.357 3.324 11.457 0.0130 0.2519 -1.1620 +67100TIP3 OH211362 10.916 10.904 14.828 0.6939 0.6280 -0.1687 +67100TIP3 H111363 10.984 10.867 14.770 0.8794 0.3008 0.2541 +67100TIP3 H211364 10.942 10.875 14.916 0.8055 1.7171 0.1628 +67101TIP3 OH211365 4.235 1.492 13.907 0.2800 -0.9044 0.3300 +67101TIP3 H111366 4.209 1.484 13.999 2.4528 -0.8707 1.0150 +67101TIP3 H211367 4.235 1.402 13.874 0.2081 -0.9992 0.5859 +67102TIP3 OH211368 10.148 3.708 14.197 -0.1875 -0.3867 0.1202 +67102TIP3 H111369 10.148 3.803 14.207 -2.5359 -0.3228 -0.0288 +67102TIP3 H211370 10.230 3.680 14.236 1.0990 1.7787 -0.8521 +67103TIP3 OH211371 2.104 5.827 10.309 0.2661 0.5299 -0.5618 +67103TIP3 H111372 2.085 5.766 10.238 -5.2206 -0.1717 0.9910 +67103TIP3 H211373 2.070 5.911 10.279 0.4071 0.8682 0.2062 +67104TIP3 OH211374 5.562 2.142 14.585 0.0587 -1.3427 -0.7259 +67104TIP3 H111375 5.496 2.160 14.518 0.2504 0.2700 -0.5012 +67104TIP3 H211376 5.511 2.118 14.662 -0.2966 0.0333 -0.5149 +67105TIP3 OH211377 7.738 3.474 9.056 -0.0826 -0.1715 -0.1761 +67105TIP3 H111378 7.722 3.515 9.141 -0.0015 1.4369 -0.9131 +67105TIP3 H211379 7.811 3.523 9.018 -0.4623 -0.5098 -1.3962 +67106TIP3 OH211380 2.292 3.866 9.999 0.4055 -0.4242 0.1909 +67106TIP3 H111381 2.321 3.846 10.088 -0.7356 0.3201 0.7483 +67106TIP3 H211382 2.200 3.841 9.997 0.1346 0.5460 -0.4386 +67107TIP3 OH211383 0.532 8.486 13.959 -0.1550 -0.0489 -0.2446 +67107TIP3 H111384 0.579 8.501 14.041 0.3599 -1.0548 -0.3311 +67107TIP3 H211385 0.474 8.412 13.978 1.2747 -1.5047 -1.2365 +67108TIP3 OH211386 3.944 1.436 7.939 -0.7783 0.6225 0.2094 +67108TIP3 H111387 4.026 1.481 7.922 -0.9446 0.9479 0.2661 +67108TIP3 H211388 3.922 1.460 8.029 0.6951 -2.0039 1.4056 +67109TIP3 OH211389 0.818 3.068 14.247 -0.3003 -0.0148 -1.0213 +67109TIP3 H111390 0.839 2.999 14.184 -0.4916 -0.6617 -0.3765 +67109TIP3 H211391 0.901 3.115 14.260 -0.4898 0.8295 -2.5846 +67110TIP3 OH211392 8.445 8.200 11.665 0.1942 -0.4599 -0.1307 +67110TIP3 H111393 8.469 8.288 11.638 -0.8385 -0.1205 0.0172 +67110TIP3 H211394 8.486 8.190 11.751 1.3259 -0.5891 -0.6672 +67111TIP3 OH211395 6.560 2.657 11.900 0.2844 0.5738 -0.3844 +67111TIP3 H111396 6.614 2.578 11.897 2.3787 1.9412 -0.8204 +67111TIP3 H211397 6.506 2.646 11.979 0.2931 -1.3912 -0.6007 +67112TIP3 OH211398 5.977 10.389 10.719 -0.7327 0.4023 0.1998 +67112TIP3 H111399 5.981 10.482 10.743 -0.8267 1.4372 -3.2355 +67112TIP3 H211400 5.885 10.374 10.698 -0.1772 0.7703 -3.0498 +67113TIP3 OH211401 6.164 0.587 12.077 0.0322 0.3936 0.2248 +67113TIP3 H111402 6.070 0.573 12.083 0.1382 -1.5696 -1.3870 +67113TIP3 H211403 6.190 0.621 12.163 -1.7583 -1.4199 1.5549 +67114TIP3 OH211404 5.642 7.898 13.467 -0.0525 0.2043 0.1587 +67114TIP3 H111405 5.557 7.855 13.462 0.7892 -1.9407 2.2821 +67114TIP3 H211406 5.705 7.832 13.438 0.9525 1.7090 -1.2757 +67115TIP3 OH211407 9.092 1.292 12.328 0.2034 0.0422 0.6320 +67115TIP3 H111408 9.133 1.378 12.333 -0.5825 0.4817 -0.3019 +67115TIP3 H211409 9.057 1.286 12.239 0.6094 -1.4135 0.5327 +67116TIP3 OH211410 7.172 9.945 13.951 0.1037 -0.5734 0.2428 +67116TIP3 H111411 7.127 9.880 14.005 1.1425 -0.6766 1.0036 +67116TIP3 H211412 7.214 10.003 14.014 -0.1998 0.4189 -0.4397 +67117TIP3 OH211413 2.939 9.478 13.206 -0.3560 -0.1294 0.5060 +67117TIP3 H111414 3.009 9.422 13.172 0.5015 1.4674 -0.5146 +67117TIP3 H211415 2.937 9.459 13.300 3.6766 1.9010 1.2377 +67118TIP3 OH211416 2.626 9.856 13.893 0.7215 -0.5295 -0.1710 +67118TIP3 H111417 2.639 9.946 13.861 1.2214 -0.2837 0.6903 +67118TIP3 H211418 2.678 9.802 13.834 -0.8020 -0.4501 -1.6520 +67119TIP3 OH211419 0.736 0.069 14.107 0.2320 0.5166 0.6243 +67119TIP3 H111420 0.710 0.156 14.139 0.4050 1.2990 -1.2232 +67119TIP3 H211421 0.831 0.075 14.095 0.4743 -0.4465 1.9204 +67120TIP3 OH211422 0.940 1.108 9.674 -0.0324 -0.2271 -0.2233 +67120TIP3 H111423 0.940 1.195 9.714 0.3078 0.0564 -0.8111 +67120TIP3 H211424 0.856 1.070 9.699 0.1286 -0.0210 0.6579 +67121TIP3 OH211425 8.770 7.615 13.240 -0.3595 0.0636 -0.3622 +67121TIP3 H111426 8.786 7.544 13.177 -0.2231 -0.0835 -0.1646 +67121TIP3 H211427 8.849 7.670 13.235 0.9355 -1.4481 1.6549 +67122TIP3 OH211428 7.410 11.143 9.263 -0.5380 -0.3371 -0.1660 +67122TIP3 H111429 7.414 11.208 9.334 -0.3933 -0.3144 -0.1943 +67122TIP3 H211430 7.497 11.146 9.223 -0.4792 -0.6608 -0.0663 +67123TIP3 OH211431 8.122 7.107 10.118 -0.0220 0.1610 0.0185 +67123TIP3 H111432 8.082 7.020 10.111 -0.8917 0.4668 0.9339 +67123TIP3 H211433 8.180 7.113 10.042 -1.5342 -0.4037 -1.2406 +67124TIP3 OH211434 2.579 10.087 13.054 -0.3442 -0.6712 -0.2013 +67124TIP3 H111435 2.621 10.101 12.970 0.6496 -3.8887 -0.3579 +67124TIP3 H211436 2.646 10.110 13.119 -0.8379 1.0205 -0.2470 +67125TIP3 OH211437 4.737 0.301 13.519 0.3772 -0.4994 -0.1758 +67125TIP3 H111438 4.819 0.286 13.471 1.0389 1.3459 0.2805 +67125TIP3 H211439 4.675 0.329 13.452 0.1568 -1.7367 -0.4997 +67126TIP3 OH211440 0.030 2.254 9.923 0.1594 -0.0105 0.0516 +67126TIP3 H111441 0.033 2.197 9.846 0.4045 2.1730 -1.6406 +67126TIP3 H211442 0.001 2.339 9.889 0.8076 1.1859 2.2924 +67127TIP3 OH211443 8.598 9.585 7.634 -0.0133 0.0534 0.5588 +67127TIP3 H111444 8.509 9.551 7.639 -0.2505 0.6758 0.5685 +67127TIP3 H211445 8.650 9.510 7.606 -1.1424 0.6475 -3.8379 +67128TIP3 OH211446 7.641 0.200 10.375 -0.1713 -0.2000 0.1799 +67128TIP3 H111447 7.592 0.118 10.374 1.5106 -1.2562 -0.7662 +67128TIP3 H211448 7.581 0.265 10.339 -0.8637 -1.4753 -1.0573 +67129TIP3 OH211449 0.354 8.163 12.624 -0.0381 0.0267 -0.5178 +67129TIP3 H111450 0.304 8.084 12.604 0.1928 0.4028 -2.8756 +67129TIP3 H211451 0.321 8.228 12.562 0.5047 1.4897 0.6762 +67130TIP3 OH211452 7.552 7.944 14.316 -0.2571 -0.1033 -0.0680 +67130TIP3 H111453 7.561 8.033 14.282 0.1239 0.3622 1.1891 +67130TIP3 H211454 7.461 7.939 14.346 -0.6216 -0.5465 -1.2041 +67131TIP3 OH211455 4.118 11.220 12.086 -0.6086 0.3546 -0.4222 +67131TIP3 H111456 4.208 11.211 12.117 -0.9303 -1.6376 0.0443 +67131TIP3 H211457 4.064 11.199 12.162 -1.4348 -1.2388 -1.3867 +67132TIP3 OH211458 2.768 9.168 9.323 -0.2352 -0.1301 0.0218 +67132TIP3 H111459 2.772 9.114 9.401 0.5662 0.5867 0.5015 +67132TIP3 H211460 2.816 9.119 9.256 0.3503 -0.0889 0.4077 +67133TIP3 OH211461 10.492 1.830 9.402 0.4053 0.0160 -0.0570 +67133TIP3 H111462 10.436 1.813 9.326 1.3157 0.5707 -0.8748 +67133TIP3 H211463 10.467 1.918 9.431 0.5667 0.0962 -0.1621 +67134TIP3 OH211464 5.307 6.942 11.819 -0.1008 0.5084 -0.1974 +67134TIP3 H111465 5.285 6.977 11.905 0.1991 -3.5148 1.7330 +67134TIP3 H211466 5.223 6.915 11.782 -0.0588 0.6781 -0.4205 +67135TIP3 OH211467 11.062 8.669 9.710 -0.1974 -0.1415 0.1546 +67135TIP3 H111468 11.099 8.680 9.622 -1.0775 -2.6622 -0.6226 +67135TIP3 H211469 10.970 8.692 9.700 -0.3089 -0.4792 0.3927 +67136TIP3 OH211470 8.820 4.371 15.405 0.2762 -0.4426 -0.3268 +67136TIP3 H111471 8.869 4.290 15.390 0.7680 -0.2492 0.1814 +67136TIP3 H211472 8.847 4.399 15.493 1.0806 0.9522 -0.9821 +67137TIP3 OH211473 3.031 0.793 12.195 0.2088 -0.4479 0.2677 +67137TIP3 H111474 3.126 0.799 12.188 0.2027 3.3298 0.9390 +67137TIP3 H211475 3.014 0.792 12.289 -0.4110 -1.0371 0.1509 +67138TIP3 OH211476 7.706 1.695 9.866 -0.0848 0.1491 0.4539 +67138TIP3 H111477 7.736 1.607 9.844 -0.3944 -0.3672 1.9447 +67138TIP3 H211478 7.769 1.754 9.825 0.3192 -0.7752 -0.2774 +67139TIP3 OH211479 6.709 8.738 12.123 -0.9466 0.2838 0.3375 +67139TIP3 H111480 6.734 8.672 12.059 -3.0971 -0.3857 0.0951 +67139TIP3 H211481 6.685 8.815 12.071 -1.1436 0.2920 0.4383 +67140TIP3 OH211482 4.627 11.382 9.809 0.0605 0.3241 -0.3009 +67140TIP3 H111483 4.572 11.444 9.855 -0.1928 -0.4268 0.4332 +67140TIP3 H211484 4.683 11.344 9.877 0.2734 -0.1795 -0.7510 +67141TIP3 OH211485 0.437 2.048 12.158 0.0684 -0.0095 0.2548 +67141TIP3 H111486 0.355 2.046 12.108 -1.3129 -1.3263 2.4015 +67141TIP3 H211487 0.444 2.138 12.189 -2.0136 -0.3940 2.1270 +67142TIP3 OH211488 6.225 1.617 9.455 -0.0081 -0.4964 0.2438 +67142TIP3 H111489 6.239 1.711 9.440 -0.1523 -0.4528 0.3815 +67142TIP3 H211490 6.165 1.614 9.529 0.5535 -0.7060 0.6931 +67143TIP3 OH211491 9.646 6.000 15.091 0.2583 -0.0635 0.3010 +67143TIP3 H111492 9.704 6.076 15.079 -1.5264 1.2847 -0.1572 +67143TIP3 H211493 9.654 5.979 15.184 0.6421 0.8203 0.4816 +67144TIP3 OH211494 0.557 7.769 13.140 0.1546 0.2093 -0.1008 +67144TIP3 H111495 0.497 7.701 13.110 1.6636 0.1536 -3.4732 +67144TIP3 H211496 0.641 7.724 13.154 0.4654 0.9282 0.4785 +67145TIP3 OH211497 8.585 10.291 12.896 -0.1114 0.0687 0.2689 +67145TIP3 H111498 8.515 10.250 12.946 0.2219 -1.6382 -0.5815 +67145TIP3 H211499 8.616 10.363 12.952 -1.1443 -0.4522 1.5547 +67146TIP3 OH211500 2.041 6.126 11.356 -0.1675 -0.4792 0.0324 +67146TIP3 H111501 2.049 6.094 11.446 -1.6816 2.0381 1.1582 +67146TIP3 H211502 1.948 6.116 11.335 0.5207 -3.3802 -2.3128 +67147TIP3 OH211503 7.995 0.556 14.775 0.1764 -0.1801 0.0469 +67147TIP3 H111504 8.012 0.625 14.711 -0.8902 -0.4465 -0.5531 +67147TIP3 H211505 8.019 0.595 14.859 -0.9260 1.1334 -0.2098 +67148TIP3 OH211506 10.218 5.486 11.650 0.4574 -0.9396 0.0708 +67148TIP3 H111507 10.146 5.548 11.644 0.0651 -1.4027 -0.0474 +67148TIP3 H211508 10.276 5.523 11.717 -0.9835 -1.6329 1.7901 +67149TIP3 OH211509 9.453 10.095 11.042 -0.2250 -0.1367 0.2051 +67149TIP3 H111510 9.532 10.093 11.097 -0.6467 1.0261 0.8981 +67149TIP3 H211511 9.428 10.003 11.032 0.7010 -0.4591 0.7326 +67150TIP3 OH211512 6.820 11.063 9.655 0.7548 -0.3149 0.5030 +67150TIP3 H111513 6.865 11.147 9.664 2.3933 -0.9679 -0.9986 +67150TIP3 H211514 6.858 11.024 9.576 0.6718 -2.8319 1.6164 +67151TIP3 OH211515 11.134 9.604 13.546 0.0658 0.4105 0.3785 +67151TIP3 H111516 11.140 9.694 13.515 0.2255 0.7343 1.2943 +67151TIP3 H211517 11.052 9.602 13.596 -0.0725 -0.0232 0.1308 +67152TIP3 OH211518 2.623 10.807 9.042 0.7839 -0.9014 0.0584 +67152TIP3 H111519 2.610 10.898 9.016 1.0611 -0.2817 1.9170 +67152TIP3 H211520 2.700 10.779 8.993 0.2121 -0.4358 -1.1715 +67153TIP3 OH211521 9.488 0.615 9.116 -0.4794 -0.1169 -0.1909 +67153TIP3 H111522 9.460 0.610 9.024 -0.1613 1.6594 -0.4279 +67153TIP3 H211523 9.406 0.614 9.165 -0.7781 0.7724 -0.6309 +67154TIP3 OH211524 11.184 0.985 14.930 0.3478 -0.0322 0.3647 +67154TIP3 H111525 11.229 1.051 14.983 -0.0147 0.5150 0.0088 +67154TIP3 H211526 11.207 1.007 14.840 -0.9361 0.5077 0.1504 +67155TIP3 OH211527 4.591 10.779 15.333 -0.3762 0.4802 0.6302 +67155TIP3 H111528 4.514 10.798 15.280 -1.2431 -0.8829 1.3360 +67155TIP3 H211529 4.654 10.847 15.310 -1.0447 0.4438 -1.4491 +67156TIP3 OH211530 11.558 6.370 14.683 -0.3007 0.2170 0.1682 +67156TIP3 H111531 11.624 6.436 14.702 -0.8065 0.6876 0.3270 +67156TIP3 H211532 11.479 6.400 14.729 -0.4513 -0.6729 0.5288 +67157TIP3 OH211533 1.951 4.444 11.548 -0.2107 -0.0178 -0.3770 +67157TIP3 H111534 2.046 4.438 11.546 -0.2473 -0.7682 -1.8104 +67157TIP3 H211535 1.923 4.390 11.474 -1.8069 -0.8294 0.7666 +67158TIP3 OH211536 6.661 2.058 10.174 0.3677 -0.4476 0.0747 +67158TIP3 H111537 6.641 2.094 10.260 -0.0688 0.5382 -0.4106 +67158TIP3 H211538 6.576 2.050 10.131 0.6128 -0.5536 -0.3987 +67159TIP3 OH211539 7.021 1.452 8.150 -1.1685 -0.0315 0.3088 +67159TIP3 H111540 7.049 1.360 8.151 -0.7646 0.0961 0.7214 +67159TIP3 H211541 6.950 1.454 8.085 -1.9887 -0.8743 1.1465 +67160TIP3 OH211542 5.679 3.243 11.794 0.0284 0.3165 0.1532 +67160TIP3 H111543 5.602 3.275 11.842 -0.2598 -1.2172 0.7628 +67160TIP3 H211544 5.669 3.148 11.792 2.2916 0.0055 0.8954 +67161TIP3 OH211545 8.062 6.131 11.382 -0.6271 0.4903 -0.2183 +67161TIP3 H111546 8.005 6.201 11.413 0.6944 0.9060 1.3910 +67161TIP3 H211547 8.035 6.054 11.433 -1.1729 0.1440 -1.0131 +67162TIP3 OH211548 7.051 0.563 9.224 0.1016 -0.3050 0.7476 +67162TIP3 H111549 7.004 0.582 9.142 -2.1823 1.7321 2.3659 +67162TIP3 H211550 7.143 0.565 9.199 -0.4406 1.5812 -1.5838 +67163TIP3 OH211551 4.185 4.231 11.952 -0.2380 0.7367 0.3671 +67163TIP3 H111552 4.142 4.246 12.036 1.0200 0.7165 1.0404 +67163TIP3 H211553 4.208 4.138 11.953 -0.2951 0.7171 -0.0347 +67164TIP3 OH211554 0.406 8.992 10.798 0.4832 0.0987 0.3110 +67164TIP3 H111555 0.474 9.007 10.863 0.2098 0.3316 0.5439 +67164TIP3 H211556 0.356 8.918 10.832 1.2785 -0.7908 -0.3967 +67165TIP3 OH211557 6.571 10.842 12.041 -0.2181 -0.2204 -0.1387 +67165TIP3 H111558 6.489 10.868 12.000 -0.0491 0.6712 0.0596 +67165TIP3 H211559 6.602 10.921 12.085 1.3776 -0.1884 -1.2344 +67166TIP3 OH211560 1.911 1.695 9.823 0.1957 0.3056 0.3120 +67166TIP3 H111561 1.834 1.659 9.781 0.9810 -1.0938 0.0093 +67166TIP3 H211562 1.894 1.686 9.917 0.3072 -0.7393 0.2432 +67167TIP3 OH211563 9.636 10.574 13.939 0.5090 -0.5297 0.1347 +67167TIP3 H111564 9.591 10.490 13.944 0.3952 -0.6126 -1.5970 +67167TIP3 H211565 9.633 10.608 14.028 -1.0816 -1.5133 0.5058 +67168TIP3 OH211566 4.026 6.181 10.977 -0.0475 0.0341 0.6342 +67168TIP3 H111567 3.973 6.261 10.984 -0.9271 -0.5611 1.0451 +67168TIP3 H211568 4.113 6.207 11.007 -0.6262 0.5637 1.9391 +67169TIP3 OH211569 7.484 5.487 11.311 -0.3864 -0.0842 0.1081 +67169TIP3 H111570 7.403 5.532 11.335 -0.6298 0.2588 -1.2545 +67169TIP3 H211571 7.468 5.456 11.222 0.7685 -0.5412 0.0444 +67170TIP3 OH211572 10.643 5.279 10.693 0.2724 -0.2312 0.5872 +67170TIP3 H111573 10.677 5.220 10.625 0.6299 1.3553 -0.6582 +67170TIP3 H211574 10.573 5.327 10.651 0.4159 0.6951 1.3738 +67171TIP3 OH211575 9.238 11.120 10.557 -0.0695 -0.3612 0.0600 +67171TIP3 H111576 9.262 11.195 10.611 0.8015 0.2548 -1.1491 +67171TIP3 H211577 9.232 11.155 10.468 -0.6044 -1.5335 -0.3843 +67172TIP3 OH211578 10.262 10.430 8.033 0.4561 0.2226 -0.2646 +67172TIP3 H111579 10.288 10.503 8.089 0.0975 1.8373 -2.1254 +67172TIP3 H211580 10.173 10.409 8.060 0.9227 -0.2826 0.9869 + 11.58005 11.58005 22.52200 diff -r 000000000000 -r e227d80e53be test-data/PIP2.1_test.xtc Binary file test-data/PIP2.1_test.xtc has changed diff -r 000000000000 -r e227d80e53be test-data/calculate_pore_diameter_aqp.log --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/calculate_pore_diameter_aqp.log Wed May 25 07:17:24 2022 +0000 @@ -0,0 +1,9147 @@ +INFO - verbose mode on +INFO - Load universe : +INFO - +Function runForAllFrame +INFO - The first input parameter is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The second input parameter is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The third input parameter is None +INFO - The fourth input parameter is None +INFO - The fifth input parameter is +INFO - +Function runForAllFrame +INFO - The first input parameter is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The second input parameter is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The third input parameter is 9 +INFO - The fourth input parameter is +INFO - The number of frame is 11 +INFO - The dimensions of the table of means and standard deviation are as follows (11, 9) +INFO - Frame 0 +INFO - < Timestep 0 with unit cell dimensions [115.80051 115.80051 225.22 90. 90. 90. ] > +INFO - +Function runForOneFrame +INFO - The first input parameter is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The second input parameter is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The third input parameter is +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The input universe is +INFO - The selected pattern is : (resname HSD or resname LEU or resname ALA or resname THR) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 + 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 + 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 + 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 + 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 + 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 + 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 + 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 + 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 + 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 + 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 + 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 + 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 + 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 + 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 + 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 + 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 + 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 + 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 + 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 + 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 + 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 + 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 + 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 + 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 + 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 + 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 + 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 + 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 + 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 + 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 + 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 + 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 + 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 + 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 + 269 270] +INFO - The list containing all the residue names associated with the pattern is : ['ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' + 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' + 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' + 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' + 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' + 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' + 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' + 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' + 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' + 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' + 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' + 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' + 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' + 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' + 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' + 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' + 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' + 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' + 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' + 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' + 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' + 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' + 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' + 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' + 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' + 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' + 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' + 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' + 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' + 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270] +INFO - The length of the protomer 1 is 79 residues +INFO - The length of the protomer 2 is 79 residues +INFO - The length of the protomer 3 is 79 residues +INFO - The length of the protomer 4 is 79 residues +INFO - The length of the protomer 5 is 79 residues +INFO - The length of the protomer 6 is 79 residues +INFO - The length of the protomer 7 is 79 residues +INFO - The length of the protomer 8 is 79 residues +INFO - +Function create_config_file +INFO - The input list is [79, 79, 79, 79, 79, 79, 79, 79] +INFO - AQP1,P1 starts at index 0 and finish at index 78 +INFO - AQP1,P2 starts at index 78 and finish at index 157 +INFO - AQP1,P3 starts at index 157 and finish at index 236 +INFO - AQP1,P4 starts at index 236 and finish at index 315 +INFO - AQP2,P1 starts at index 315 and finish at index 394 +INFO - AQP2,P2 starts at index 394 and finish at index 473 +INFO - AQP2,P3 starts at index 473 and finish at index 552 +INFO - AQP2,P4 starts at index 552 and finish at index 631 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The fourth input argument is ArR1 +INFO - The fourth input argument is +INFO - The pattern re.compile('HSDLEUALATHR') is searched in ALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [56] +INFO - The final index list is [56] +INFO - The key of dictionary is AQP1,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P1 +INFO - The value associated at the key AQP1,P1,HSD,208 is ['HSD', 208, array([71.590004, 52.08 , 64.29 ], dtype=float32), 'ArR1,AQP1,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [135] +INFO - The final index list is [135] +INFO - The key of dictionary is AQP1,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P2 +INFO - The value associated at the key AQP1,P2,HSD,208 is ['HSD', 208, array([45.49 , 62.140003, 63.670002], dtype=float32), 'ArR1,AQP1,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [214] +INFO - The final index list is [214] +INFO - The key of dictionary is AQP1,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P3 +INFO - The value associated at the key AQP1,P3,HSD,208 is ['HSD', 208, array([53.54 , 44.090004, 63.880005], dtype=float32), 'ArR1,AQP1,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [293] +INFO - The final index list is [293] +INFO - The key of dictionary is AQP1,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P4 +INFO - The value associated at the key AQP1,P4,HSD,208 is ['HSD', 208, array([63.65, 70.4 , 63.83], dtype=float32), 'ArR1,AQP1,P4'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [372] +INFO - The final index list is [372] +INFO - The key of dictionary is AQP2,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P1 +INFO - The value associated at the key AQP2,P1,HSD,208 is ['HSD', 208, array([ 70.76, 53.93, 177.07], dtype=float32), 'ArR1,AQP2,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [451] +INFO - The final index list is [451] +INFO - The key of dictionary is AQP2,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P2 +INFO - The value associated at the key AQP2,P2,HSD,208 is ['HSD', 208, array([ 44.47 , 63.370003, 176.26001 ], dtype=float32), 'ArR1,AQP2,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [530] +INFO - The final index list is [530] +INFO - The key of dictionary is AQP2,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P3 +INFO - The value associated at the key AQP2,P3,HSD,208 is ['HSD', 208, array([ 52.700005, 45.070004, 175.95001 ], dtype=float32), 'ArR1,AQP2,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [609] +INFO - The final index list is [609] +INFO - The key of dictionary is AQP2,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P4 +INFO - The value associated at the key AQP2,P4,HSD,208 is ['HSD', 208, array([ 62.340004, 72.01 , 176.75002 ], dtype=float32), 'ArR1,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,HSD,208': ['HSD', 208, array([71.590004, 52.08 , 64.29 ], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([45.49 , 62.140003, 63.670002], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([53.54 , 44.090004, 63.880005], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([63.65, 70.4 , 63.83], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 70.76, 53.93, 177.07], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 44.47 , 63.370003, 176.26001 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.700005, 45.070004, 175.95001 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.340004, 72.01 , 176.75002 ], dtype=float32), 'ArR1,AQP2,P4']} +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The input universe is +INFO - The selected pattern is : (resname ARG or resname SER or resname PHE or resname GLY) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 92 + 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 156 + 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 224 + 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 49 + 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 116 + 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 185 + 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 265 + 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 + 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 + 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 + 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 + 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 + 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 + 224 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 + 81 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 + 148 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 + 218 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 + 43 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 + 113 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 + 179 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 + 263 265] +INFO - The list containing all the residue names associated with the pattern is : ['PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' + 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' + 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' + 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' + 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' + 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' + 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' + 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' + 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'PHE' + 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' + 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' + 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' + 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' + 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' + 'GLY' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' + 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' + 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' + 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' + 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' + 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' + 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' + 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' + 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' + 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' + 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' + 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' + 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' + 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' + 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265] +INFO - The length of the protomer 1 is 64 residues +INFO - The length of the protomer 2 is 64 residues +INFO - The length of the protomer 3 is 63 residues +INFO - The length of the protomer 4 is 62 residues +INFO - The length of the protomer 5 is 64 residues +INFO - The length of the protomer 6 is 64 residues +INFO - The length of the protomer 7 is 63 residues +INFO - The length of the protomer 8 is 62 residues +INFO - +Function create_config_file +INFO - The input list is [64, 64, 63, 62, 64, 64, 63, 62] +INFO - AQP1,P1 starts at index 0 and finish at index 63 +INFO - AQP1,P2 starts at index 63 and finish at index 127 +INFO - AQP1,P3 starts at index 127 and finish at index 190 +INFO - AQP1,P4 starts at index 190 and finish at index 252 +INFO - AQP2,P1 starts at index 252 and finish at index 316 +INFO - AQP2,P2 starts at index 316 and finish at index 380 +INFO - AQP2,P3 starts at index 380 and finish at index 443 +INFO - AQP2,P4 starts at index 443 and finish at index 505 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The fourth input argument is ArR2 +INFO - The fourth input argument is +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in PHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [52] +INFO - The final index list is [52] +INFO - The key of dictionary is AQP1,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P1 +INFO - The value associated at the key AQP1,P1,ARG,223 is ['ARG', 223, array([82.090004, 60.330006, 61.75 ], dtype=float32), 'ArR2,AQP1,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [116] +INFO - The final index list is [116] +INFO - The key of dictionary is AQP1,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P2 +INFO - The value associated at the key AQP1,P2,ARG,223 is ['ARG', 223, array([35.210003, 54.210007, 61.83 ], dtype=float32), 'ArR2,AQP1,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [180] +INFO - The final index list is [180] +INFO - The key of dictionary is AQP1,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P3 +INFO - The value associated at the key AQP1,P3,ARG,223 is ['ARG', 223, array([61.63 , 34.39 , 61.450005], dtype=float32), 'ArR2,AQP1,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [243] +INFO - The final index list is [243] +INFO - The key of dictionary is AQP1,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P4 +INFO - The value associated at the key AQP1,P4,ARG,223 is ['ARG', 223, array([55.39 , 81.36001 , 61.270004], dtype=float32), 'ArR2,AQP1,P4'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [305] +INFO - The final index list is [305] +INFO - The key of dictionary is AQP2,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P1 +INFO - The value associated at the key AQP2,P1,ARG,223 is ['ARG', 223, array([ 80.729996, 62.730003, 174.47 ], dtype=float32), 'ArR2,AQP2,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [369] +INFO - The final index list is [369] +INFO - The key of dictionary is AQP2,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P2 +INFO - The value associated at the key AQP2,P2,ARG,223 is ['ARG', 223, array([ 34. , 55.300003, 174.39001 ], dtype=float32), 'ArR2,AQP2,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [433] +INFO - The final index list is [433] +INFO - The key of dictionary is AQP2,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P3 +INFO - The value associated at the key AQP2,P3,ARG,223 is ['ARG', 223, array([ 61.170002, 35.29 , 174.96 ], dtype=float32), 'ArR2,AQP2,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [496] +INFO - The final index list is [496] +INFO - The key of dictionary is AQP2,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P4 +INFO - The value associated at the key AQP2,P4,ARG,223 is ['ARG', 223, array([ 53.690002, 82.07001 , 174.12001 ], dtype=float32), 'ArR2,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,ARG,223': ['ARG', 223, array([82.090004, 60.330006, 61.75 ], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([35.210003, 54.210007, 61.83 ], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([61.63 , 34.39 , 61.450005], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([55.39 , 81.36001 , 61.270004], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 80.729996, 62.730003, 174.47 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 34. , 55.300003, 174.39001 ], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 61.170002, 35.29 , 174.96 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 53.690002, 82.07001 , 174.12001 ], dtype=float32), 'ArR2,AQP2,P4']} +INFO - +Function search_resid_positions +INFO - The input dictionary is {'AQP1,P1,HSD,208': ['HSD', 208, array([71.590004, 52.08 , 64.29 ], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([45.49 , 62.140003, 63.670002], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([53.54 , 44.090004, 63.880005], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([63.65, 70.4 , 63.83], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 70.76, 53.93, 177.07], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 44.47 , 63.370003, 176.26001 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.700005, 45.070004, 175.95001 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.340004, 72.01 , 176.75002 ], dtype=float32), 'ArR1,AQP2,P4'], 'AQP1,P1,ARG,223': ['ARG', 223, array([82.090004, 60.330006, 61.75 ], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([35.210003, 54.210007, 61.83 ], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([61.63 , 34.39 , 61.450005], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([55.39 , 81.36001 , 61.270004], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 80.729996, 62.730003, 174.47 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 34. , 55.300003, 174.39001 ], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 61.170002, 35.29 , 174.96 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 53.690002, 82.07001 , 174.12001 ], dtype=float32), 'ArR2,AQP2,P4']} +INFO - The input universe is +INFO - The dictionary contains {'ArR1,AQP1,P1': array([71.590004, 52.08 , 64.29 ], dtype=float32), 'ArR2,AQP1,P1': array([82.090004, 60.330006, 61.75 ], dtype=float32), 'ArR1,AQP1,P2': array([45.49 , 62.140003, 63.670002], dtype=float32), 'ArR2,AQP1,P2': array([35.210003, 54.210007, 61.83 ], dtype=float32), 'ArR1,AQP1,P3': array([53.54 , 44.090004, 63.880005], dtype=float32), 'ArR2,AQP1,P3': array([61.63 , 34.39 , 61.450005], dtype=float32), 'ArR1,AQP1,P4': array([63.65, 70.4 , 63.83], dtype=float32), 'ArR2,AQP1,P4': array([55.39 , 81.36001 , 61.270004], dtype=float32), 'ArR1,AQP2,P1': array([ 70.76, 53.93, 177.07], dtype=float32), 'ArR2,AQP2,P1': array([ 80.729996, 62.730003, 174.47 ], dtype=float32), 'ArR1,AQP2,P2': array([ 44.47 , 63.370003, 176.26001 ], dtype=float32), 'ArR2,AQP2,P2': array([ 34. , 55.300003, 174.39001 ], dtype=float32), 'ArR1,AQP2,P3': array([ 52.700005, 45.070004, 175.95001 ], dtype=float32), 'ArR2,AQP2,P3': array([ 61.170002, 35.29 , 174.96 ], dtype=float32), 'ArR1,AQP2,P4': array([ 62.340004, 72.01 , 176.75002 ], dtype=float32), 'ArR2,AQP2,P4': array([ 53.690002, 82.07001 , 174.12001 ], dtype=float32)} +INFO - +Function calculate_euclidean_distance +INFO - The input dictionary is {'ArR1,AQP1,P1': array([71.590004, 52.08 , 64.29 ], dtype=float32), 'ArR2,AQP1,P1': array([82.090004, 60.330006, 61.75 ], dtype=float32), 'ArR1,AQP1,P2': array([45.49 , 62.140003, 63.670002], dtype=float32), 'ArR2,AQP1,P2': array([35.210003, 54.210007, 61.83 ], dtype=float32), 'ArR1,AQP1,P3': array([53.54 , 44.090004, 63.880005], dtype=float32), 'ArR2,AQP1,P3': array([61.63 , 34.39 , 61.450005], dtype=float32), 'ArR1,AQP1,P4': array([63.65, 70.4 , 63.83], dtype=float32), 'ArR2,AQP1,P4': array([55.39 , 81.36001 , 61.270004], dtype=float32), 'ArR1,AQP2,P1': array([ 70.76, 53.93, 177.07], dtype=float32), 'ArR2,AQP2,P1': array([ 80.729996, 62.730003, 174.47 ], dtype=float32), 'ArR1,AQP2,P2': array([ 44.47 , 63.370003, 176.26001 ], dtype=float32), 'ArR2,AQP2,P2': array([ 34. , 55.300003, 174.39001 ], dtype=float32), 'ArR1,AQP2,P3': array([ 52.700005, 45.070004, 175.95001 ], dtype=float32), 'ArR2,AQP2,P3': array([ 61.170002, 35.29 , 174.96 ], dtype=float32), 'ArR1,AQP2,P4': array([ 62.340004, 72.01 , 176.75002 ], dtype=float32), 'ArR2,AQP2,P4': array([ 53.690002, 82.07001 , 174.12001 ], dtype=float32)} +INFO - The distance will be calculated betweenArR-ArR +INFO - Key ArR1 : ArR1,AQP1,P1 value : [71.590004 52.08 64.29 ] +INFO - Key ArR2 : ArR2,AQP1,P1 value : [82.090004 60.330006 61.75 ] +INFO - The value associated at the key ArR1-ArR2,AQP1,P1 is 13.592798 +INFO - Key ArR1 : ArR1,AQP1,P2 value : [45.49 62.140003 63.670002] +INFO - Key ArR2 : ArR2,AQP1,P2 value : [35.210003 54.210007 61.83 ] +INFO - The value associated at the key ArR1-ArR2,AQP1,P2 is 13.112926 +INFO - Key ArR1 : ArR1,AQP1,P3 value : [53.54 44.090004 63.880005] +INFO - Key ArR2 : ArR2,AQP1,P3 value : [61.63 34.39 61.450005] +INFO - The value associated at the key ArR1-ArR2,AQP1,P3 is 12.862469 +INFO - Key ArR1 : ArR1,AQP1,P4 value : [63.65 70.4 63.83] +INFO - Key ArR2 : ArR2,AQP1,P4 value : [55.39 81.36001 61.270004] +INFO - The value associated at the key ArR1-ArR2,AQP1,P4 is 13.960765 +INFO - Key ArR1 : ArR1,AQP2,P1 value : [ 70.76 53.93 177.07] +INFO - Key ArR2 : ArR2,AQP2,P1 value : [ 80.729996 62.730003 174.47 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P1 is 13.549939 +INFO - Key ArR1 : ArR1,AQP2,P2 value : [ 44.47 63.370003 176.26001 ] +INFO - Key ArR2 : ArR2,AQP2,P2 value : [ 34. 55.300003 174.39001 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P2 is 13.350757 +INFO - Key ArR1 : ArR1,AQP2,P3 value : [ 52.700005 45.070004 175.95001 ] +INFO - Key ArR2 : ArR2,AQP2,P3 value : [ 61.170002 35.29 174.96 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P3 is 12.975724 +INFO - Key ArR1 : ArR1,AQP2,P4 value : [ 62.340004 72.01 176.75002 ] +INFO - Key ArR2 : ArR2,AQP2,P4 value : [ 53.690002 82.07001 174.12001 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P4 is 13.525648 +INFO - The dictionary contains {'ArR1-ArR2,AQP1,P1': 13.592798, 'ArR1-ArR2,AQP1,P2': 13.112926, 'ArR1-ArR2,AQP1,P3': 12.862469, 'ArR1-ArR2,AQP1,P4': 13.960765, 'ArR1-ArR2,AQP2,P1': 13.549939, 'ArR1-ArR2,AQP2,P2': 13.350757, 'ArR1-ArR2,AQP2,P3': 12.975724, 'ArR1-ArR2,AQP2,P4': 13.525648} +INFO - Frame 1 +INFO - < Timestep 1 with unit cell dimensions [115.76665 115.76665 225.26328 90. 90. 90. ] > +INFO - +Function runForOneFrame +INFO - The first input parameter is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The second input parameter is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The third input parameter is +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The input universe is +INFO - The selected pattern is : (resname HSD or resname LEU or resname ALA or resname THR) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 + 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 + 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 + 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 + 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 + 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 + 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 + 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 + 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 + 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 + 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 + 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 + 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 + 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 + 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 + 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 + 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 + 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 + 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 + 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 + 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 + 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 + 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 + 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 + 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 + 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 + 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 + 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 + 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 + 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 + 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 + 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 + 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 + 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 + 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 + 269 270] +INFO - The list containing all the residue names associated with the pattern is : ['ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' + 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' + 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' + 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' + 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' + 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' + 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' + 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' + 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' + 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' + 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' + 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' + 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' + 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' + 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' + 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' + 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' + 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' + 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' + 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' + 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' + 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' + 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' + 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' + 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' + 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' + 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' + 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' + 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' + 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270] +INFO - The length of the protomer 1 is 79 residues +INFO - The length of the protomer 2 is 79 residues +INFO - The length of the protomer 3 is 79 residues +INFO - The length of the protomer 4 is 79 residues +INFO - The length of the protomer 5 is 79 residues +INFO - The length of the protomer 6 is 79 residues +INFO - The length of the protomer 7 is 79 residues +INFO - The length of the protomer 8 is 79 residues +INFO - +Function create_config_file +INFO - The input list is [79, 79, 79, 79, 79, 79, 79, 79] +INFO - AQP1,P1 starts at index 0 and finish at index 78 +INFO - AQP1,P2 starts at index 78 and finish at index 157 +INFO - AQP1,P3 starts at index 157 and finish at index 236 +INFO - AQP1,P4 starts at index 236 and finish at index 315 +INFO - AQP2,P1 starts at index 315 and finish at index 394 +INFO - AQP2,P2 starts at index 394 and finish at index 473 +INFO - AQP2,P3 starts at index 473 and finish at index 552 +INFO - AQP2,P4 starts at index 552 and finish at index 631 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The fourth input argument is ArR1 +INFO - The fourth input argument is +INFO - The pattern re.compile('HSDLEUALATHR') is searched in ALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [56] +INFO - The final index list is [56] +INFO - The key of dictionary is AQP1,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P1 +INFO - The value associated at the key AQP1,P1,HSD,208 is ['HSD', 208, array([71.920006, 52.410004, 64.03001 ], dtype=float32), 'ArR1,AQP1,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [135] +INFO - The final index list is [135] +INFO - The key of dictionary is AQP1,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P2 +INFO - The value associated at the key AQP1,P2,HSD,208 is ['HSD', 208, array([46.130005, 62.4 , 63.670002], dtype=float32), 'ArR1,AQP1,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [214] +INFO - The final index list is [214] +INFO - The key of dictionary is AQP1,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P3 +INFO - The value associated at the key AQP1,P3,HSD,208 is ['HSD', 208, array([53.97, 44.87, 63.72], dtype=float32), 'ArR1,AQP1,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [293] +INFO - The final index list is [293] +INFO - The key of dictionary is AQP1,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P4 +INFO - The value associated at the key AQP1,P4,HSD,208 is ['HSD', 208, array([64.2 , 70.350006, 63.920002], dtype=float32), 'ArR1,AQP1,P4'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [372] +INFO - The final index list is [372] +INFO - The key of dictionary is AQP2,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P1 +INFO - The value associated at the key AQP2,P1,HSD,208 is ['HSD', 208, array([ 71.020004, 54.230003, 177.18001 ], dtype=float32), 'ArR1,AQP2,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [451] +INFO - The final index list is [451] +INFO - The key of dictionary is AQP2,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P2 +INFO - The value associated at the key AQP2,P2,HSD,208 is ['HSD', 208, array([ 44.620003, 63.560005, 176.62001 ], dtype=float32), 'ArR1,AQP2,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [530] +INFO - The final index list is [530] +INFO - The key of dictionary is AQP2,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P3 +INFO - The value associated at the key AQP2,P3,HSD,208 is ['HSD', 208, array([ 52.390003, 45.210003, 176.65001 ], dtype=float32), 'ArR1,AQP2,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [609] +INFO - The final index list is [609] +INFO - The key of dictionary is AQP2,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P4 +INFO - The value associated at the key AQP2,P4,HSD,208 is ['HSD', 208, array([ 62.68 , 71.71001, 176.72 ], dtype=float32), 'ArR1,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,HSD,208': ['HSD', 208, array([71.920006, 52.410004, 64.03001 ], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([46.130005, 62.4 , 63.670002], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([53.97, 44.87, 63.72], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([64.2 , 70.350006, 63.920002], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 71.020004, 54.230003, 177.18001 ], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 44.620003, 63.560005, 176.62001 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.390003, 45.210003, 176.65001 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.68 , 71.71001, 176.72 ], dtype=float32), 'ArR1,AQP2,P4']} +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The input universe is +INFO - The selected pattern is : (resname ARG or resname SER or resname PHE or resname GLY) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 92 + 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 156 + 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 224 + 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 49 + 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 116 + 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 185 + 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 265 + 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 + 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 + 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 + 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 + 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 + 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 + 224 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 + 81 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 + 148 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 + 218 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 + 43 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 + 113 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 + 179 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 + 263 265] +INFO - The list containing all the residue names associated with the pattern is : ['PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' + 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' + 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' + 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' + 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' + 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' + 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' + 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' + 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'PHE' + 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' + 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' + 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' + 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' + 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' + 'GLY' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' + 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' + 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' + 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' + 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' + 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' + 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' + 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' + 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' + 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' + 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' + 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' + 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' + 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' + 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265] +INFO - The length of the protomer 1 is 64 residues +INFO - The length of the protomer 2 is 64 residues +INFO - The length of the protomer 3 is 63 residues +INFO - The length of the protomer 4 is 62 residues +INFO - The length of the protomer 5 is 64 residues +INFO - The length of the protomer 6 is 64 residues +INFO - The length of the protomer 7 is 63 residues +INFO - The length of the protomer 8 is 62 residues +INFO - +Function create_config_file +INFO - The input list is [64, 64, 63, 62, 64, 64, 63, 62] +INFO - AQP1,P1 starts at index 0 and finish at index 63 +INFO - AQP1,P2 starts at index 63 and finish at index 127 +INFO - AQP1,P3 starts at index 127 and finish at index 190 +INFO - AQP1,P4 starts at index 190 and finish at index 252 +INFO - AQP2,P1 starts at index 252 and finish at index 316 +INFO - AQP2,P2 starts at index 316 and finish at index 380 +INFO - AQP2,P3 starts at index 380 and finish at index 443 +INFO - AQP2,P4 starts at index 443 and finish at index 505 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The fourth input argument is ArR2 +INFO - The fourth input argument is +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in PHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [52] +INFO - The final index list is [52] +INFO - The key of dictionary is AQP1,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P1 +INFO - The value associated at the key AQP1,P1,ARG,223 is ['ARG', 223, array([82.61001 , 60.550003, 61.57 ], dtype=float32), 'ArR2,AQP1,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [116] +INFO - The final index list is [116] +INFO - The key of dictionary is AQP1,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P2 +INFO - The value associated at the key AQP1,P2,ARG,223 is ['ARG', 223, array([36.230003, 54.560005, 62.420002], dtype=float32), 'ArR2,AQP1,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [180] +INFO - The final index list is [180] +INFO - The key of dictionary is AQP1,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P3 +INFO - The value associated at the key AQP1,P3,ARG,223 is ['ARG', 223, array([61.760002, 34.600002, 61.550003], dtype=float32), 'ArR2,AQP1,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [243] +INFO - The final index list is [243] +INFO - The key of dictionary is AQP1,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P4 +INFO - The value associated at the key AQP1,P4,ARG,223 is ['ARG', 223, array([56.230003, 81.32 , 61.280003], dtype=float32), 'ArR2,AQP1,P4'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [305] +INFO - The final index list is [305] +INFO - The key of dictionary is AQP2,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P1 +INFO - The value associated at the key AQP2,P1,ARG,223 is ['ARG', 223, array([ 81.11 , 62.100006, 174.58 ], dtype=float32), 'ArR2,AQP2,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [369] +INFO - The final index list is [369] +INFO - The key of dictionary is AQP2,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P2 +INFO - The value associated at the key AQP2,P2,ARG,223 is ['ARG', 223, array([ 34.480003, 55.100002, 174.29001 ], dtype=float32), 'ArR2,AQP2,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [433] +INFO - The final index list is [433] +INFO - The key of dictionary is AQP2,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P3 +INFO - The value associated at the key AQP2,P3,ARG,223 is ['ARG', 223, array([ 60.920006, 35.530003, 175.12001 ], dtype=float32), 'ArR2,AQP2,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [496] +INFO - The final index list is [496] +INFO - The key of dictionary is AQP2,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P4 +INFO - The value associated at the key AQP2,P4,ARG,223 is ['ARG', 223, array([ 54.59, 82.08, 174.02], dtype=float32), 'ArR2,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,ARG,223': ['ARG', 223, array([82.61001 , 60.550003, 61.57 ], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([36.230003, 54.560005, 62.420002], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([61.760002, 34.600002, 61.550003], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([56.230003, 81.32 , 61.280003], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 81.11 , 62.100006, 174.58 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 34.480003, 55.100002, 174.29001 ], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 60.920006, 35.530003, 175.12001 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 54.59, 82.08, 174.02], dtype=float32), 'ArR2,AQP2,P4']} +INFO - +Function search_resid_positions +INFO - The input dictionary is {'AQP1,P1,HSD,208': ['HSD', 208, array([71.920006, 52.410004, 64.03001 ], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([46.130005, 62.4 , 63.670002], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([53.97, 44.87, 63.72], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([64.2 , 70.350006, 63.920002], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 71.020004, 54.230003, 177.18001 ], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 44.620003, 63.560005, 176.62001 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.390003, 45.210003, 176.65001 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.68 , 71.71001, 176.72 ], dtype=float32), 'ArR1,AQP2,P4'], 'AQP1,P1,ARG,223': ['ARG', 223, array([82.61001 , 60.550003, 61.57 ], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([36.230003, 54.560005, 62.420002], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([61.760002, 34.600002, 61.550003], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([56.230003, 81.32 , 61.280003], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 81.11 , 62.100006, 174.58 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 34.480003, 55.100002, 174.29001 ], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 60.920006, 35.530003, 175.12001 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 54.59, 82.08, 174.02], dtype=float32), 'ArR2,AQP2,P4']} +INFO - The input universe is +INFO - The dictionary contains {'ArR1,AQP1,P1': array([71.920006, 52.410004, 64.03001 ], dtype=float32), 'ArR2,AQP1,P1': array([82.61001 , 60.550003, 61.57 ], dtype=float32), 'ArR1,AQP1,P2': array([46.130005, 62.4 , 63.670002], dtype=float32), 'ArR2,AQP1,P2': array([36.230003, 54.560005, 62.420002], dtype=float32), 'ArR1,AQP1,P3': array([53.97, 44.87, 63.72], dtype=float32), 'ArR2,AQP1,P3': array([61.760002, 34.600002, 61.550003], dtype=float32), 'ArR1,AQP1,P4': array([64.2 , 70.350006, 63.920002], dtype=float32), 'ArR2,AQP1,P4': array([56.230003, 81.32 , 61.280003], dtype=float32), 'ArR1,AQP2,P1': array([ 71.020004, 54.230003, 177.18001 ], dtype=float32), 'ArR2,AQP2,P1': array([ 81.11 , 62.100006, 174.58 ], dtype=float32), 'ArR1,AQP2,P2': array([ 44.620003, 63.560005, 176.62001 ], dtype=float32), 'ArR2,AQP2,P2': array([ 34.480003, 55.100002, 174.29001 ], dtype=float32), 'ArR1,AQP2,P3': array([ 52.390003, 45.210003, 176.65001 ], dtype=float32), 'ArR2,AQP2,P3': array([ 60.920006, 35.530003, 175.12001 ], dtype=float32), 'ArR1,AQP2,P4': array([ 62.68 , 71.71001, 176.72 ], dtype=float32), 'ArR2,AQP2,P4': array([ 54.59, 82.08, 174.02], dtype=float32)} +INFO - +Function calculate_euclidean_distance +INFO - The input dictionary is {'ArR1,AQP1,P1': array([71.920006, 52.410004, 64.03001 ], dtype=float32), 'ArR2,AQP1,P1': array([82.61001 , 60.550003, 61.57 ], dtype=float32), 'ArR1,AQP1,P2': array([46.130005, 62.4 , 63.670002], dtype=float32), 'ArR2,AQP1,P2': array([36.230003, 54.560005, 62.420002], dtype=float32), 'ArR1,AQP1,P3': array([53.97, 44.87, 63.72], dtype=float32), 'ArR2,AQP1,P3': array([61.760002, 34.600002, 61.550003], dtype=float32), 'ArR1,AQP1,P4': array([64.2 , 70.350006, 63.920002], dtype=float32), 'ArR2,AQP1,P4': array([56.230003, 81.32 , 61.280003], dtype=float32), 'ArR1,AQP2,P1': array([ 71.020004, 54.230003, 177.18001 ], dtype=float32), 'ArR2,AQP2,P1': array([ 81.11 , 62.100006, 174.58 ], dtype=float32), 'ArR1,AQP2,P2': array([ 44.620003, 63.560005, 176.62001 ], dtype=float32), 'ArR2,AQP2,P2': array([ 34.480003, 55.100002, 174.29001 ], dtype=float32), 'ArR1,AQP2,P3': array([ 52.390003, 45.210003, 176.65001 ], dtype=float32), 'ArR2,AQP2,P3': array([ 60.920006, 35.530003, 175.12001 ], dtype=float32), 'ArR1,AQP2,P4': array([ 62.68 , 71.71001, 176.72 ], dtype=float32), 'ArR2,AQP2,P4': array([ 54.59, 82.08, 174.02], dtype=float32)} +INFO - The distance will be calculated betweenArR-ArR +INFO - Key ArR1 : ArR1,AQP1,P1 value : [71.920006 52.410004 64.03001 ] +INFO - Key ArR2 : ArR2,AQP1,P1 value : [82.61001 60.550003 61.57 ] +INFO - The value associated at the key ArR1-ArR2,AQP1,P1 is 13.6596985 +INFO - Key ArR1 : ArR1,AQP1,P2 value : [46.130005 62.4 63.670002] +INFO - Key ArR2 : ArR2,AQP1,P2 value : [36.230003 54.560005 62.420002] +INFO - The value associated at the key ArR1-ArR2,AQP1,P2 is 12.690078 +INFO - Key ArR1 : ArR1,AQP1,P3 value : [53.97 44.87 63.72] +INFO - Key ArR2 : ArR2,AQP1,P3 value : [61.760002 34.600002 61.550003] +INFO - The value associated at the key ArR1-ArR2,AQP1,P3 is 13.071566 +INFO - Key ArR1 : ArR1,AQP1,P4 value : [64.2 70.350006 63.920002] +INFO - Key ArR2 : ArR2,AQP1,P4 value : [56.230003 81.32 61.280003] +INFO - The value associated at the key ArR1-ArR2,AQP1,P4 is 13.814165 +INFO - Key ArR1 : ArR1,AQP2,P1 value : [ 71.020004 54.230003 177.18001 ] +INFO - Key ArR2 : ArR2,AQP2,P1 value : [ 81.11 62.100006 174.58 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P1 is 13.057756 +INFO - Key ArR1 : ArR1,AQP2,P2 value : [ 44.620003 63.560005 176.62001 ] +INFO - Key ArR2 : ArR2,AQP2,P2 value : [ 34.480003 55.100002 174.29001 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P2 is 13.409703 +INFO - Key ArR1 : ArR1,AQP2,P3 value : [ 52.390003 45.210003 176.65001 ] +INFO - Key ArR2 : ArR2,AQP2,P3 value : [ 60.920006 35.530003 175.12001 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P3 is 12.992469 +INFO - Key ArR1 : ArR1,AQP2,P4 value : [ 62.68 71.71001 176.72 ] +INFO - Key ArR2 : ArR2,AQP2,P4 value : [ 54.59 82.08 174.02] +INFO - The value associated at the key ArR1-ArR2,AQP2,P4 is 13.426648 +INFO - The dictionary contains {'ArR1-ArR2,AQP1,P1': 13.6596985, 'ArR1-ArR2,AQP1,P2': 12.690078, 'ArR1-ArR2,AQP1,P3': 13.071566, 'ArR1-ArR2,AQP1,P4': 13.814165, 'ArR1-ArR2,AQP2,P1': 13.057756, 'ArR1-ArR2,AQP2,P2': 13.409703, 'ArR1-ArR2,AQP2,P3': 12.992469, 'ArR1-ArR2,AQP2,P4': 13.426648} +INFO - Frame 2 +INFO - < Timestep 2 with unit cell dimensions [115.84053 115.84053 224.66759 90. 90. 90. ] > +INFO - +Function runForOneFrame +INFO - The first input parameter is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The second input parameter is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The third input parameter is +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The input universe is +INFO - The selected pattern is : (resname HSD or resname LEU or resname ALA or resname THR) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 + 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 + 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 + 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 + 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 + 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 + 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 + 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 + 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 + 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 + 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 + 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 + 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 + 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 + 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 + 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 + 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 + 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 + 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 + 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 + 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 + 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 + 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 + 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 + 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 + 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 + 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 + 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 + 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 + 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 + 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 + 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 + 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 + 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 + 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 + 269 270] +INFO - The list containing all the residue names associated with the pattern is : ['ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' + 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' + 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' + 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' + 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' + 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' + 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' + 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' + 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' + 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' + 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' + 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' + 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' + 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' + 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' + 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' + 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' + 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' + 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' + 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' + 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' + 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' + 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' + 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' + 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' + 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' + 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' + 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' + 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' + 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270] +INFO - The length of the protomer 1 is 79 residues +INFO - The length of the protomer 2 is 79 residues +INFO - The length of the protomer 3 is 79 residues +INFO - The length of the protomer 4 is 79 residues +INFO - The length of the protomer 5 is 79 residues +INFO - The length of the protomer 6 is 79 residues +INFO - The length of the protomer 7 is 79 residues +INFO - The length of the protomer 8 is 79 residues +INFO - +Function create_config_file +INFO - The input list is [79, 79, 79, 79, 79, 79, 79, 79] +INFO - AQP1,P1 starts at index 0 and finish at index 78 +INFO - AQP1,P2 starts at index 78 and finish at index 157 +INFO - AQP1,P3 starts at index 157 and finish at index 236 +INFO - AQP1,P4 starts at index 236 and finish at index 315 +INFO - AQP2,P1 starts at index 315 and finish at index 394 +INFO - AQP2,P2 starts at index 394 and finish at index 473 +INFO - AQP2,P3 starts at index 473 and finish at index 552 +INFO - AQP2,P4 starts at index 552 and finish at index 631 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The fourth input argument is ArR1 +INFO - The fourth input argument is +INFO - The pattern re.compile('HSDLEUALATHR') is searched in ALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [56] +INFO - The final index list is [56] +INFO - The key of dictionary is AQP1,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P1 +INFO - The value associated at the key AQP1,P1,HSD,208 is ['HSD', 208, array([72.28 , 52.840004, 64.66 ], dtype=float32), 'ArR1,AQP1,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [135] +INFO - The final index list is [135] +INFO - The key of dictionary is AQP1,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P2 +INFO - The value associated at the key AQP1,P2,HSD,208 is ['HSD', 208, array([46.25 , 62.900005, 64.33 ], dtype=float32), 'ArR1,AQP1,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [214] +INFO - The final index list is [214] +INFO - The key of dictionary is AQP1,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P3 +INFO - The value associated at the key AQP1,P3,HSD,208 is ['HSD', 208, array([54.32 , 45.36 , 64.350006], dtype=float32), 'ArR1,AQP1,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [293] +INFO - The final index list is [293] +INFO - The key of dictionary is AQP1,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P4 +INFO - The value associated at the key AQP1,P4,HSD,208 is ['HSD', 208, array([64.06 , 70.87 , 64.03001], dtype=float32), 'ArR1,AQP1,P4'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [372] +INFO - The final index list is [372] +INFO - The key of dictionary is AQP2,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P1 +INFO - The value associated at the key AQP2,P1,HSD,208 is ['HSD', 208, array([ 71.060005, 53.08 , 176.64001 ], dtype=float32), 'ArR1,AQP2,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [451] +INFO - The final index list is [451] +INFO - The key of dictionary is AQP2,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P2 +INFO - The value associated at the key AQP2,P2,HSD,208 is ['HSD', 208, array([ 44.430004, 62.68 , 176.05002 ], dtype=float32), 'ArR1,AQP2,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [530] +INFO - The final index list is [530] +INFO - The key of dictionary is AQP2,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P3 +INFO - The value associated at the key AQP2,P3,HSD,208 is ['HSD', 208, array([ 52.700005, 45.2 , 175.89001 ], dtype=float32), 'ArR1,AQP2,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [609] +INFO - The final index list is [609] +INFO - The key of dictionary is AQP2,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P4 +INFO - The value associated at the key AQP2,P4,HSD,208 is ['HSD', 208, array([ 62.72 , 71.630005, 176.31 ], dtype=float32), 'ArR1,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,HSD,208': ['HSD', 208, array([72.28 , 52.840004, 64.66 ], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([46.25 , 62.900005, 64.33 ], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([54.32 , 45.36 , 64.350006], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([64.06 , 70.87 , 64.03001], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 71.060005, 53.08 , 176.64001 ], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 44.430004, 62.68 , 176.05002 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.700005, 45.2 , 175.89001 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.72 , 71.630005, 176.31 ], dtype=float32), 'ArR1,AQP2,P4']} +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The input universe is +INFO - The selected pattern is : (resname ARG or resname SER or resname PHE or resname GLY) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 92 + 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 156 + 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 224 + 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 49 + 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 116 + 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 185 + 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 265 + 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 + 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 + 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 + 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 + 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 + 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 + 224 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 + 81 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 + 148 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 + 218 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 + 43 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 + 113 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 + 179 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 + 263 265] +INFO - The list containing all the residue names associated with the pattern is : ['PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' + 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' + 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' + 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' + 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' + 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' + 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' + 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' + 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'PHE' + 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' + 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' + 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' + 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' + 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' + 'GLY' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' + 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' + 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' + 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' + 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' + 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' + 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' + 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' + 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' + 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' + 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' + 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' + 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' + 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' + 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265] +INFO - The length of the protomer 1 is 64 residues +INFO - The length of the protomer 2 is 64 residues +INFO - The length of the protomer 3 is 63 residues +INFO - The length of the protomer 4 is 62 residues +INFO - The length of the protomer 5 is 64 residues +INFO - The length of the protomer 6 is 64 residues +INFO - The length of the protomer 7 is 63 residues +INFO - The length of the protomer 8 is 62 residues +INFO - +Function create_config_file +INFO - The input list is [64, 64, 63, 62, 64, 64, 63, 62] +INFO - AQP1,P1 starts at index 0 and finish at index 63 +INFO - AQP1,P2 starts at index 63 and finish at index 127 +INFO - AQP1,P3 starts at index 127 and finish at index 190 +INFO - AQP1,P4 starts at index 190 and finish at index 252 +INFO - AQP2,P1 starts at index 252 and finish at index 316 +INFO - AQP2,P2 starts at index 316 and finish at index 380 +INFO - AQP2,P3 starts at index 380 and finish at index 443 +INFO - AQP2,P4 starts at index 443 and finish at index 505 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The fourth input argument is ArR2 +INFO - The fourth input argument is +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in PHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [52] +INFO - The final index list is [52] +INFO - The key of dictionary is AQP1,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P1 +INFO - The value associated at the key AQP1,P1,ARG,223 is ['ARG', 223, array([82.45001, 61.4 , 61.61 ], dtype=float32), 'ArR2,AQP1,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [116] +INFO - The final index list is [116] +INFO - The key of dictionary is AQP1,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P2 +INFO - The value associated at the key AQP1,P2,ARG,223 is ['ARG', 223, array([36.13 , 54.950005, 62.710003], dtype=float32), 'ArR2,AQP1,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [180] +INFO - The final index list is [180] +INFO - The key of dictionary is AQP1,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P3 +INFO - The value associated at the key AQP1,P3,ARG,223 is ['ARG', 223, array([62.800003, 34.22 , 62.000004], dtype=float32), 'ArR2,AQP1,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [243] +INFO - The final index list is [243] +INFO - The key of dictionary is AQP1,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P4 +INFO - The value associated at the key AQP1,P4,ARG,223 is ['ARG', 223, array([56.160004, 81.71001 , 61.670002], dtype=float32), 'ArR2,AQP1,P4'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [305] +INFO - The final index list is [305] +INFO - The key of dictionary is AQP2,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P1 +INFO - The value associated at the key AQP2,P1,ARG,223 is ['ARG', 223, array([ 81.04 , 62.22 , 174.87001], dtype=float32), 'ArR2,AQP2,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [369] +INFO - The final index list is [369] +INFO - The key of dictionary is AQP2,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P2 +INFO - The value associated at the key AQP2,P2,ARG,223 is ['ARG', 223, array([ 34.46 , 55.090004, 174.11002 ], dtype=float32), 'ArR2,AQP2,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [433] +INFO - The final index list is [433] +INFO - The key of dictionary is AQP2,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P3 +INFO - The value associated at the key AQP2,P3,ARG,223 is ['ARG', 223, array([ 61.300003, 35.280003, 174.21002 ], dtype=float32), 'ArR2,AQP2,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [496] +INFO - The final index list is [496] +INFO - The key of dictionary is AQP2,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P4 +INFO - The value associated at the key AQP2,P4,ARG,223 is ['ARG', 223, array([ 54.430004, 81.69 , 173.92 ], dtype=float32), 'ArR2,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,ARG,223': ['ARG', 223, array([82.45001, 61.4 , 61.61 ], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([36.13 , 54.950005, 62.710003], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([62.800003, 34.22 , 62.000004], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([56.160004, 81.71001 , 61.670002], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 81.04 , 62.22 , 174.87001], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 34.46 , 55.090004, 174.11002 ], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 61.300003, 35.280003, 174.21002 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 54.430004, 81.69 , 173.92 ], dtype=float32), 'ArR2,AQP2,P4']} +INFO - +Function search_resid_positions +INFO - The input dictionary is {'AQP1,P1,HSD,208': ['HSD', 208, array([72.28 , 52.840004, 64.66 ], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([46.25 , 62.900005, 64.33 ], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([54.32 , 45.36 , 64.350006], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([64.06 , 70.87 , 64.03001], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 71.060005, 53.08 , 176.64001 ], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 44.430004, 62.68 , 176.05002 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.700005, 45.2 , 175.89001 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.72 , 71.630005, 176.31 ], dtype=float32), 'ArR1,AQP2,P4'], 'AQP1,P1,ARG,223': ['ARG', 223, array([82.45001, 61.4 , 61.61 ], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([36.13 , 54.950005, 62.710003], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([62.800003, 34.22 , 62.000004], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([56.160004, 81.71001 , 61.670002], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 81.04 , 62.22 , 174.87001], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 34.46 , 55.090004, 174.11002 ], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 61.300003, 35.280003, 174.21002 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 54.430004, 81.69 , 173.92 ], dtype=float32), 'ArR2,AQP2,P4']} +INFO - The input universe is +INFO - The dictionary contains {'ArR1,AQP1,P1': array([72.28 , 52.840004, 64.66 ], dtype=float32), 'ArR2,AQP1,P1': array([82.45001, 61.4 , 61.61 ], dtype=float32), 'ArR1,AQP1,P2': array([46.25 , 62.900005, 64.33 ], dtype=float32), 'ArR2,AQP1,P2': array([36.13 , 54.950005, 62.710003], dtype=float32), 'ArR1,AQP1,P3': array([54.32 , 45.36 , 64.350006], dtype=float32), 'ArR2,AQP1,P3': array([62.800003, 34.22 , 62.000004], dtype=float32), 'ArR1,AQP1,P4': array([64.06 , 70.87 , 64.03001], dtype=float32), 'ArR2,AQP1,P4': array([56.160004, 81.71001 , 61.670002], dtype=float32), 'ArR1,AQP2,P1': array([ 71.060005, 53.08 , 176.64001 ], dtype=float32), 'ArR2,AQP2,P1': array([ 81.04 , 62.22 , 174.87001], dtype=float32), 'ArR1,AQP2,P2': array([ 44.430004, 62.68 , 176.05002 ], dtype=float32), 'ArR2,AQP2,P2': array([ 34.46 , 55.090004, 174.11002 ], dtype=float32), 'ArR1,AQP2,P3': array([ 52.700005, 45.2 , 175.89001 ], dtype=float32), 'ArR2,AQP2,P3': array([ 61.300003, 35.280003, 174.21002 ], dtype=float32), 'ArR1,AQP2,P4': array([ 62.72 , 71.630005, 176.31 ], dtype=float32), 'ArR2,AQP2,P4': array([ 54.430004, 81.69 , 173.92 ], dtype=float32)} +INFO - +Function calculate_euclidean_distance +INFO - The input dictionary is {'ArR1,AQP1,P1': array([72.28 , 52.840004, 64.66 ], dtype=float32), 'ArR2,AQP1,P1': array([82.45001, 61.4 , 61.61 ], dtype=float32), 'ArR1,AQP1,P2': array([46.25 , 62.900005, 64.33 ], dtype=float32), 'ArR2,AQP1,P2': array([36.13 , 54.950005, 62.710003], dtype=float32), 'ArR1,AQP1,P3': array([54.32 , 45.36 , 64.350006], dtype=float32), 'ArR2,AQP1,P3': array([62.800003, 34.22 , 62.000004], dtype=float32), 'ArR1,AQP1,P4': array([64.06 , 70.87 , 64.03001], dtype=float32), 'ArR2,AQP1,P4': array([56.160004, 81.71001 , 61.670002], dtype=float32), 'ArR1,AQP2,P1': array([ 71.060005, 53.08 , 176.64001 ], dtype=float32), 'ArR2,AQP2,P1': array([ 81.04 , 62.22 , 174.87001], dtype=float32), 'ArR1,AQP2,P2': array([ 44.430004, 62.68 , 176.05002 ], dtype=float32), 'ArR2,AQP2,P2': array([ 34.46 , 55.090004, 174.11002 ], dtype=float32), 'ArR1,AQP2,P3': array([ 52.700005, 45.2 , 175.89001 ], dtype=float32), 'ArR2,AQP2,P3': array([ 61.300003, 35.280003, 174.21002 ], dtype=float32), 'ArR1,AQP2,P4': array([ 62.72 , 71.630005, 176.31 ], dtype=float32), 'ArR2,AQP2,P4': array([ 54.430004, 81.69 , 173.92 ], dtype=float32)} +INFO - The distance will be calculated betweenArR-ArR +INFO - Key ArR1 : ArR1,AQP1,P1 value : [72.28 52.840004 64.66 ] +INFO - Key ArR2 : ArR2,AQP1,P1 value : [82.45001 61.4 61.61 ] +INFO - The value associated at the key ArR1-ArR2,AQP1,P1 is 13.638374 +INFO - Key ArR1 : ArR1,AQP1,P2 value : [46.25 62.900005 64.33 ] +INFO - Key ArR2 : ArR2,AQP1,P2 value : [36.13 54.950005 62.710003] +INFO - The value associated at the key ArR1-ArR2,AQP1,P2 is 12.970786 +INFO - Key ArR1 : ArR1,AQP1,P3 value : [54.32 45.36 64.350006] +INFO - Key ArR2 : ArR2,AQP1,P3 value : [62.800003 34.22 62.000004] +INFO - The value associated at the key ArR1-ArR2,AQP1,P3 is 14.196216 +INFO - Key ArR1 : ArR1,AQP1,P4 value : [64.06 70.87 64.03001] +INFO - Key ArR2 : ArR2,AQP1,P4 value : [56.160004 81.71001 61.670002] +INFO - The value associated at the key ArR1-ArR2,AQP1,P4 is 13.619296 +INFO - Key ArR1 : ArR1,AQP2,P1 value : [ 71.060005 53.08 176.64001 ] +INFO - Key ArR2 : ArR2,AQP2,P1 value : [ 81.04 62.22 174.87001] +INFO - The value associated at the key ArR1-ArR2,AQP2,P1 is 13.64818 +INFO - Key ArR1 : ArR1,AQP2,P2 value : [ 44.430004 62.68 176.05002 ] +INFO - Key ArR2 : ArR2,AQP2,P2 value : [ 34.46 55.090004 174.11002 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P2 is 12.679616 +INFO - Key ArR1 : ArR1,AQP2,P3 value : [ 52.700005 45.2 175.89001 ] +INFO - Key ArR2 : ArR2,AQP2,P3 value : [ 61.300003 35.280003 174.21002 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P3 is 13.235888 +INFO - Key ArR1 : ArR1,AQP2,P4 value : [ 62.72 71.630005 176.31 ] +INFO - Key ArR2 : ArR2,AQP2,P4 value : [ 54.430004 81.69 173.92 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P4 is 13.252913 +INFO - The dictionary contains {'ArR1-ArR2,AQP1,P1': 13.638374, 'ArR1-ArR2,AQP1,P2': 12.970786, 'ArR1-ArR2,AQP1,P3': 14.196216, 'ArR1-ArR2,AQP1,P4': 13.619296, 'ArR1-ArR2,AQP2,P1': 13.64818, 'ArR1-ArR2,AQP2,P2': 12.679616, 'ArR1-ArR2,AQP2,P3': 13.235888, 'ArR1-ArR2,AQP2,P4': 13.252913} +INFO - Frame 3 +INFO - < Timestep 3 with unit cell dimensions [115.5951 115.5951 225.9352 90. 90. 90. ] > +INFO - +Function runForOneFrame +INFO - The first input parameter is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The second input parameter is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The third input parameter is +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The input universe is +INFO - The selected pattern is : (resname HSD or resname LEU or resname ALA or resname THR) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 + 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 + 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 + 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 + 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 + 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 + 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 + 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 + 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 + 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 + 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 + 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 + 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 + 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 + 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 + 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 + 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 + 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 + 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 + 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 + 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 + 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 + 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 + 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 + 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 + 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 + 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 + 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 + 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 + 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 + 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 + 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 + 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 + 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 + 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 + 269 270] +INFO - The list containing all the residue names associated with the pattern is : ['ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' + 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' + 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' + 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' + 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' + 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' + 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' + 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' + 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' + 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' + 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' + 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' + 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' + 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' + 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' + 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' + 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' + 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' + 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' + 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' + 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' + 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' + 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' + 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' + 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' + 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' + 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' + 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' + 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' + 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270] +INFO - The length of the protomer 1 is 79 residues +INFO - The length of the protomer 2 is 79 residues +INFO - The length of the protomer 3 is 79 residues +INFO - The length of the protomer 4 is 79 residues +INFO - The length of the protomer 5 is 79 residues +INFO - The length of the protomer 6 is 79 residues +INFO - The length of the protomer 7 is 79 residues +INFO - The length of the protomer 8 is 79 residues +INFO - +Function create_config_file +INFO - The input list is [79, 79, 79, 79, 79, 79, 79, 79] +INFO - AQP1,P1 starts at index 0 and finish at index 78 +INFO - AQP1,P2 starts at index 78 and finish at index 157 +INFO - AQP1,P3 starts at index 157 and finish at index 236 +INFO - AQP1,P4 starts at index 236 and finish at index 315 +INFO - AQP2,P1 starts at index 315 and finish at index 394 +INFO - AQP2,P2 starts at index 394 and finish at index 473 +INFO - AQP2,P3 starts at index 473 and finish at index 552 +INFO - AQP2,P4 starts at index 552 and finish at index 631 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The fourth input argument is ArR1 +INFO - The fourth input argument is +INFO - The pattern re.compile('HSDLEUALATHR') is searched in ALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [56] +INFO - The final index list is [56] +INFO - The key of dictionary is AQP1,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P1 +INFO - The value associated at the key AQP1,P1,HSD,208 is ['HSD', 208, array([72.55 , 53.320004, 63.120003], dtype=float32), 'ArR1,AQP1,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [135] +INFO - The final index list is [135] +INFO - The key of dictionary is AQP1,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P2 +INFO - The value associated at the key AQP1,P2,HSD,208 is ['HSD', 208, array([46.390003, 63.110004, 63.530003], dtype=float32), 'ArR1,AQP1,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [214] +INFO - The final index list is [214] +INFO - The key of dictionary is AQP1,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P3 +INFO - The value associated at the key AQP1,P3,HSD,208 is ['HSD', 208, array([54.810005, 45.070004, 63.2 ], dtype=float32), 'ArR1,AQP1,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [293] +INFO - The final index list is [293] +INFO - The key of dictionary is AQP1,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P4 +INFO - The value associated at the key AQP1,P4,HSD,208 is ['HSD', 208, array([64.8 , 71.42, 62.99], dtype=float32), 'ArR1,AQP1,P4'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [372] +INFO - The final index list is [372] +INFO - The key of dictionary is AQP2,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P1 +INFO - The value associated at the key AQP2,P1,HSD,208 is ['HSD', 208, array([ 70.39001, 53.93 , 176.86002], dtype=float32), 'ArR1,AQP2,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [451] +INFO - The final index list is [451] +INFO - The key of dictionary is AQP2,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P2 +INFO - The value associated at the key AQP2,P2,HSD,208 is ['HSD', 208, array([ 44.65 , 63.590004, 176.73001 ], dtype=float32), 'ArR1,AQP2,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [530] +INFO - The final index list is [530] +INFO - The key of dictionary is AQP2,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P3 +INFO - The value associated at the key AQP2,P3,HSD,208 is ['HSD', 208, array([ 52.630005, 45.090004, 176.57 ], dtype=float32), 'ArR1,AQP2,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [609] +INFO - The final index list is [609] +INFO - The key of dictionary is AQP2,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P4 +INFO - The value associated at the key AQP2,P4,HSD,208 is ['HSD', 208, array([ 62.250004, 71.64001 , 176.71002 ], dtype=float32), 'ArR1,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,HSD,208': ['HSD', 208, array([72.55 , 53.320004, 63.120003], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([46.390003, 63.110004, 63.530003], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([54.810005, 45.070004, 63.2 ], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([64.8 , 71.42, 62.99], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 70.39001, 53.93 , 176.86002], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 44.65 , 63.590004, 176.73001 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.630005, 45.090004, 176.57 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.250004, 71.64001 , 176.71002 ], dtype=float32), 'ArR1,AQP2,P4']} +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The input universe is +INFO - The selected pattern is : (resname ARG or resname SER or resname PHE or resname GLY) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 92 + 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 156 + 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 224 + 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 49 + 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 116 + 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 185 + 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 265 + 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 + 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 + 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 + 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 + 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 + 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 + 224 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 + 81 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 + 148 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 + 218 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 + 43 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 + 113 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 + 179 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 + 263 265] +INFO - The list containing all the residue names associated with the pattern is : ['PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' + 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' + 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' + 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' + 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' + 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' + 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' + 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' + 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'PHE' + 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' + 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' + 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' + 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' + 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' + 'GLY' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' + 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' + 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' + 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' + 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' + 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' + 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' + 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' + 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' + 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' + 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' + 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' + 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' + 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' + 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265] +INFO - The length of the protomer 1 is 64 residues +INFO - The length of the protomer 2 is 64 residues +INFO - The length of the protomer 3 is 63 residues +INFO - The length of the protomer 4 is 62 residues +INFO - The length of the protomer 5 is 64 residues +INFO - The length of the protomer 6 is 64 residues +INFO - The length of the protomer 7 is 63 residues +INFO - The length of the protomer 8 is 62 residues +INFO - +Function create_config_file +INFO - The input list is [64, 64, 63, 62, 64, 64, 63, 62] +INFO - AQP1,P1 starts at index 0 and finish at index 63 +INFO - AQP1,P2 starts at index 63 and finish at index 127 +INFO - AQP1,P3 starts at index 127 and finish at index 190 +INFO - AQP1,P4 starts at index 190 and finish at index 252 +INFO - AQP2,P1 starts at index 252 and finish at index 316 +INFO - AQP2,P2 starts at index 316 and finish at index 380 +INFO - AQP2,P3 starts at index 380 and finish at index 443 +INFO - AQP2,P4 starts at index 443 and finish at index 505 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The fourth input argument is ArR2 +INFO - The fourth input argument is +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in PHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [52] +INFO - The final index list is [52] +INFO - The key of dictionary is AQP1,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P1 +INFO - The value associated at the key AQP1,P1,ARG,223 is ['ARG', 223, array([82.83 , 61.49 , 60.400005], dtype=float32), 'ArR2,AQP1,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [116] +INFO - The final index list is [116] +INFO - The key of dictionary is AQP1,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P2 +INFO - The value associated at the key AQP1,P2,ARG,223 is ['ARG', 223, array([36.54 , 55.420002, 61.650005], dtype=float32), 'ArR2,AQP1,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [180] +INFO - The final index list is [180] +INFO - The key of dictionary is AQP1,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P3 +INFO - The value associated at the key AQP1,P3,ARG,223 is ['ARG', 223, array([62.47 , 34.870003, 61.050003], dtype=float32), 'ArR2,AQP1,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [243] +INFO - The final index list is [243] +INFO - The key of dictionary is AQP1,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P4 +INFO - The value associated at the key AQP1,P4,ARG,223 is ['ARG', 223, array([56.580006, 82.32001 , 60.400005], dtype=float32), 'ArR2,AQP1,P4'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [305] +INFO - The final index list is [305] +INFO - The key of dictionary is AQP2,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P1 +INFO - The value associated at the key AQP2,P1,ARG,223 is ['ARG', 223, array([ 80.520004, 62.250004, 174.88 ], dtype=float32), 'ArR2,AQP2,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [369] +INFO - The final index list is [369] +INFO - The key of dictionary is AQP2,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P2 +INFO - The value associated at the key AQP2,P2,ARG,223 is ['ARG', 223, array([ 34.24 , 55.25 , 174.56001], dtype=float32), 'ArR2,AQP2,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [433] +INFO - The final index list is [433] +INFO - The key of dictionary is AQP2,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P3 +INFO - The value associated at the key AQP2,P3,ARG,223 is ['ARG', 223, array([ 61.510006, 35.300003, 174.77002 ], dtype=float32), 'ArR2,AQP2,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [496] +INFO - The final index list is [496] +INFO - The key of dictionary is AQP2,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P4 +INFO - The value associated at the key AQP2,P4,ARG,223 is ['ARG', 223, array([ 54.490005, 81.65 , 174.41 ], dtype=float32), 'ArR2,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,ARG,223': ['ARG', 223, array([82.83 , 61.49 , 60.400005], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([36.54 , 55.420002, 61.650005], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([62.47 , 34.870003, 61.050003], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([56.580006, 82.32001 , 60.400005], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 80.520004, 62.250004, 174.88 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 34.24 , 55.25 , 174.56001], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 61.510006, 35.300003, 174.77002 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 54.490005, 81.65 , 174.41 ], dtype=float32), 'ArR2,AQP2,P4']} +INFO - +Function search_resid_positions +INFO - The input dictionary is {'AQP1,P1,HSD,208': ['HSD', 208, array([72.55 , 53.320004, 63.120003], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([46.390003, 63.110004, 63.530003], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([54.810005, 45.070004, 63.2 ], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([64.8 , 71.42, 62.99], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 70.39001, 53.93 , 176.86002], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 44.65 , 63.590004, 176.73001 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.630005, 45.090004, 176.57 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.250004, 71.64001 , 176.71002 ], dtype=float32), 'ArR1,AQP2,P4'], 'AQP1,P1,ARG,223': ['ARG', 223, array([82.83 , 61.49 , 60.400005], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([36.54 , 55.420002, 61.650005], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([62.47 , 34.870003, 61.050003], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([56.580006, 82.32001 , 60.400005], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 80.520004, 62.250004, 174.88 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 34.24 , 55.25 , 174.56001], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 61.510006, 35.300003, 174.77002 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 54.490005, 81.65 , 174.41 ], dtype=float32), 'ArR2,AQP2,P4']} +INFO - The input universe is +INFO - The dictionary contains {'ArR1,AQP1,P1': array([72.55 , 53.320004, 63.120003], dtype=float32), 'ArR2,AQP1,P1': array([82.83 , 61.49 , 60.400005], dtype=float32), 'ArR1,AQP1,P2': array([46.390003, 63.110004, 63.530003], dtype=float32), 'ArR2,AQP1,P2': array([36.54 , 55.420002, 61.650005], dtype=float32), 'ArR1,AQP1,P3': array([54.810005, 45.070004, 63.2 ], dtype=float32), 'ArR2,AQP1,P3': array([62.47 , 34.870003, 61.050003], dtype=float32), 'ArR1,AQP1,P4': array([64.8 , 71.42, 62.99], dtype=float32), 'ArR2,AQP1,P4': array([56.580006, 82.32001 , 60.400005], dtype=float32), 'ArR1,AQP2,P1': array([ 70.39001, 53.93 , 176.86002], dtype=float32), 'ArR2,AQP2,P1': array([ 80.520004, 62.250004, 174.88 ], dtype=float32), 'ArR1,AQP2,P2': array([ 44.65 , 63.590004, 176.73001 ], dtype=float32), 'ArR2,AQP2,P2': array([ 34.24 , 55.25 , 174.56001], dtype=float32), 'ArR1,AQP2,P3': array([ 52.630005, 45.090004, 176.57 ], dtype=float32), 'ArR2,AQP2,P3': array([ 61.510006, 35.300003, 174.77002 ], dtype=float32), 'ArR1,AQP2,P4': array([ 62.250004, 71.64001 , 176.71002 ], dtype=float32), 'ArR2,AQP2,P4': array([ 54.490005, 81.65 , 174.41 ], dtype=float32)} +INFO - +Function calculate_euclidean_distance +INFO - The input dictionary is {'ArR1,AQP1,P1': array([72.55 , 53.320004, 63.120003], dtype=float32), 'ArR2,AQP1,P1': array([82.83 , 61.49 , 60.400005], dtype=float32), 'ArR1,AQP1,P2': array([46.390003, 63.110004, 63.530003], dtype=float32), 'ArR2,AQP1,P2': array([36.54 , 55.420002, 61.650005], dtype=float32), 'ArR1,AQP1,P3': array([54.810005, 45.070004, 63.2 ], dtype=float32), 'ArR2,AQP1,P3': array([62.47 , 34.870003, 61.050003], dtype=float32), 'ArR1,AQP1,P4': array([64.8 , 71.42, 62.99], dtype=float32), 'ArR2,AQP1,P4': array([56.580006, 82.32001 , 60.400005], dtype=float32), 'ArR1,AQP2,P1': array([ 70.39001, 53.93 , 176.86002], dtype=float32), 'ArR2,AQP2,P1': array([ 80.520004, 62.250004, 174.88 ], dtype=float32), 'ArR1,AQP2,P2': array([ 44.65 , 63.590004, 176.73001 ], dtype=float32), 'ArR2,AQP2,P2': array([ 34.24 , 55.25 , 174.56001], dtype=float32), 'ArR1,AQP2,P3': array([ 52.630005, 45.090004, 176.57 ], dtype=float32), 'ArR2,AQP2,P3': array([ 61.510006, 35.300003, 174.77002 ], dtype=float32), 'ArR1,AQP2,P4': array([ 62.250004, 71.64001 , 176.71002 ], dtype=float32), 'ArR2,AQP2,P4': array([ 54.490005, 81.65 , 174.41 ], dtype=float32)} +INFO - The distance will be calculated betweenArR-ArR +INFO - Key ArR1 : ArR1,AQP1,P1 value : [72.55 53.320004 63.120003] +INFO - Key ArR2 : ArR2,AQP1,P1 value : [82.83 61.49 60.400005] +INFO - The value associated at the key ArR1-ArR2,AQP1,P1 is 13.409908 +INFO - Key ArR1 : ArR1,AQP1,P2 value : [46.390003 63.110004 63.530003] +INFO - Key ArR2 : ArR2,AQP1,P2 value : [36.54 55.420002 61.650005] +INFO - The value associated at the key ArR1-ArR2,AQP1,P2 is 12.636972 +INFO - Key ArR1 : ArR1,AQP1,P3 value : [54.810005 45.070004 63.2 ] +INFO - Key ArR2 : ArR2,AQP1,P3 value : [62.47 34.870003 61.050003] +INFO - The value associated at the key ArR1-ArR2,AQP1,P3 is 12.935921 +INFO - Key ArR1 : ArR1,AQP1,P4 value : [64.8 71.42 62.99] +INFO - Key ArR2 : ArR2,AQP1,P4 value : [56.580006 82.32001 60.400005] +INFO - The value associated at the key ArR1-ArR2,AQP1,P4 is 13.895562 +INFO - Key ArR1 : ArR1,AQP2,P1 value : [ 70.39001 53.93 176.86002] +INFO - Key ArR2 : ArR2,AQP2,P1 value : [ 80.520004 62.250004 174.88 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P1 is 13.2574415 +INFO - Key ArR1 : ArR1,AQP2,P2 value : [ 44.65 63.590004 176.73001 ] +INFO - Key ArR2 : ArR2,AQP2,P2 value : [ 34.24 55.25 174.56001] +INFO - The value associated at the key ArR1-ArR2,AQP2,P2 is 13.514165 +INFO - Key ArR1 : ArR1,AQP2,P3 value : [ 52.630005 45.090004 176.57 ] +INFO - Key ArR2 : ArR2,AQP2,P3 value : [ 61.510006 35.300003 174.77002 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P3 is 13.339358 +INFO - Key ArR1 : ArR1,AQP2,P4 value : [ 62.250004 71.64001 176.71002 ] +INFO - Key ArR2 : ArR2,AQP2,P4 value : [ 54.490005 81.65 174.41 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P4 is 12.872748 +INFO - The dictionary contains {'ArR1-ArR2,AQP1,P1': 13.409908, 'ArR1-ArR2,AQP1,P2': 12.636972, 'ArR1-ArR2,AQP1,P3': 12.935921, 'ArR1-ArR2,AQP1,P4': 13.895562, 'ArR1-ArR2,AQP2,P1': 13.2574415, 'ArR1-ArR2,AQP2,P2': 13.514165, 'ArR1-ArR2,AQP2,P3': 13.339358, 'ArR1-ArR2,AQP2,P4': 12.872748} +INFO - Frame 4 +INFO - < Timestep 4 with unit cell dimensions [115.63762 115.63762 225.58952 90. 90. 90. ] > +INFO - +Function runForOneFrame +INFO - The first input parameter is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The second input parameter is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The third input parameter is +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The input universe is +INFO - The selected pattern is : (resname HSD or resname LEU or resname ALA or resname THR) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 + 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 + 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 + 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 + 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 + 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 + 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 + 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 + 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 + 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 + 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 + 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 + 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 + 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 + 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 + 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 + 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 + 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 + 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 + 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 + 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 + 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 + 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 + 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 + 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 + 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 + 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 + 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 + 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 + 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 + 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 + 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 + 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 + 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 + 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 + 269 270] +INFO - The list containing all the residue names associated with the pattern is : ['ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' + 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' + 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' + 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' + 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' + 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' + 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' + 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' + 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' + 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' + 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' + 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' + 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' + 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' + 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' + 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' + 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' + 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' + 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' + 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' + 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' + 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' + 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' + 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' + 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' + 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' + 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' + 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' + 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' + 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270] +INFO - The length of the protomer 1 is 79 residues +INFO - The length of the protomer 2 is 79 residues +INFO - The length of the protomer 3 is 79 residues +INFO - The length of the protomer 4 is 79 residues +INFO - The length of the protomer 5 is 79 residues +INFO - The length of the protomer 6 is 79 residues +INFO - The length of the protomer 7 is 79 residues +INFO - The length of the protomer 8 is 79 residues +INFO - +Function create_config_file +INFO - The input list is [79, 79, 79, 79, 79, 79, 79, 79] +INFO - AQP1,P1 starts at index 0 and finish at index 78 +INFO - AQP1,P2 starts at index 78 and finish at index 157 +INFO - AQP1,P3 starts at index 157 and finish at index 236 +INFO - AQP1,P4 starts at index 236 and finish at index 315 +INFO - AQP2,P1 starts at index 315 and finish at index 394 +INFO - AQP2,P2 starts at index 394 and finish at index 473 +INFO - AQP2,P3 starts at index 473 and finish at index 552 +INFO - AQP2,P4 starts at index 552 and finish at index 631 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The fourth input argument is ArR1 +INFO - The fourth input argument is +INFO - The pattern re.compile('HSDLEUALATHR') is searched in ALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [56] +INFO - The final index list is [56] +INFO - The key of dictionary is AQP1,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P1 +INFO - The value associated at the key AQP1,P1,HSD,208 is ['HSD', 208, array([72.81, 52.61, 64.73], dtype=float32), 'ArR1,AQP1,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [135] +INFO - The final index list is [135] +INFO - The key of dictionary is AQP1,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P2 +INFO - The value associated at the key AQP1,P2,HSD,208 is ['HSD', 208, array([46.940002, 62.910004, 64.86001 ], dtype=float32), 'ArR1,AQP1,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [214] +INFO - The final index list is [214] +INFO - The key of dictionary is AQP1,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P3 +INFO - The value associated at the key AQP1,P3,HSD,208 is ['HSD', 208, array([55.280003, 44.65 , 64.53 ], dtype=float32), 'ArR1,AQP1,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [293] +INFO - The final index list is [293] +INFO - The key of dictionary is AQP1,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P4 +INFO - The value associated at the key AQP1,P4,HSD,208 is ['HSD', 208, array([64.340004, 71.23 , 64.44 ], dtype=float32), 'ArR1,AQP1,P4'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [372] +INFO - The final index list is [372] +INFO - The key of dictionary is AQP2,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P1 +INFO - The value associated at the key AQP2,P1,HSD,208 is ['HSD', 208, array([ 70.73 , 53.490005, 177.70999 ], dtype=float32), 'ArR1,AQP2,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [451] +INFO - The final index list is [451] +INFO - The key of dictionary is AQP2,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P2 +INFO - The value associated at the key AQP2,P2,HSD,208 is ['HSD', 208, array([ 44.620003, 62.910004, 177.5 ], dtype=float32), 'ArR1,AQP2,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [530] +INFO - The final index list is [530] +INFO - The key of dictionary is AQP2,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P3 +INFO - The value associated at the key AQP2,P3,HSD,208 is ['HSD', 208, array([ 52.620003, 44.960003, 177.49 ], dtype=float32), 'ArR1,AQP2,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [609] +INFO - The final index list is [609] +INFO - The key of dictionary is AQP2,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P4 +INFO - The value associated at the key AQP2,P4,HSD,208 is ['HSD', 208, array([ 62.74 , 71.26 , 177.40002], dtype=float32), 'ArR1,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,HSD,208': ['HSD', 208, array([72.81, 52.61, 64.73], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([46.940002, 62.910004, 64.86001 ], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([55.280003, 44.65 , 64.53 ], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([64.340004, 71.23 , 64.44 ], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 70.73 , 53.490005, 177.70999 ], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 44.620003, 62.910004, 177.5 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.620003, 44.960003, 177.49 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.74 , 71.26 , 177.40002], dtype=float32), 'ArR1,AQP2,P4']} +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The input universe is +INFO - The selected pattern is : (resname ARG or resname SER or resname PHE or resname GLY) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 92 + 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 156 + 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 224 + 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 49 + 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 116 + 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 185 + 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 265 + 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 + 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 + 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 + 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 + 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 + 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 + 224 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 + 81 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 + 148 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 + 218 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 + 43 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 + 113 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 + 179 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 + 263 265] +INFO - The list containing all the residue names associated with the pattern is : ['PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' + 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' + 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' + 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' + 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' + 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' + 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' + 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' + 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'PHE' + 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' + 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' + 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' + 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' + 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' + 'GLY' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' + 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' + 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' + 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' + 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' + 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' + 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' + 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' + 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' + 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' + 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' + 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' + 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' + 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' + 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265] +INFO - The length of the protomer 1 is 64 residues +INFO - The length of the protomer 2 is 64 residues +INFO - The length of the protomer 3 is 63 residues +INFO - The length of the protomer 4 is 62 residues +INFO - The length of the protomer 5 is 64 residues +INFO - The length of the protomer 6 is 64 residues +INFO - The length of the protomer 7 is 63 residues +INFO - The length of the protomer 8 is 62 residues +INFO - +Function create_config_file +INFO - The input list is [64, 64, 63, 62, 64, 64, 63, 62] +INFO - AQP1,P1 starts at index 0 and finish at index 63 +INFO - AQP1,P2 starts at index 63 and finish at index 127 +INFO - AQP1,P3 starts at index 127 and finish at index 190 +INFO - AQP1,P4 starts at index 190 and finish at index 252 +INFO - AQP2,P1 starts at index 252 and finish at index 316 +INFO - AQP2,P2 starts at index 316 and finish at index 380 +INFO - AQP2,P3 starts at index 380 and finish at index 443 +INFO - AQP2,P4 starts at index 443 and finish at index 505 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The fourth input argument is ArR2 +INFO - The fourth input argument is +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in PHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [52] +INFO - The final index list is [52] +INFO - The key of dictionary is AQP1,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P1 +INFO - The value associated at the key AQP1,P1,ARG,223 is ['ARG', 223, array([82.64 , 61.550003, 61.390003], dtype=float32), 'ArR2,AQP1,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [116] +INFO - The final index list is [116] +INFO - The key of dictionary is AQP1,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P2 +INFO - The value associated at the key AQP1,P2,ARG,223 is ['ARG', 223, array([36.690002, 54.560005, 63.33 ], dtype=float32), 'ArR2,AQP1,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [180] +INFO - The final index list is [180] +INFO - The key of dictionary is AQP1,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P3 +INFO - The value associated at the key AQP1,P3,ARG,223 is ['ARG', 223, array([63.230003, 34.550003, 62.190002], dtype=float32), 'ArR2,AQP1,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [243] +INFO - The final index list is [243] +INFO - The key of dictionary is AQP1,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P4 +INFO - The value associated at the key AQP1,P4,ARG,223 is ['ARG', 223, array([56.370003, 81.950005, 61.75 ], dtype=float32), 'ArR2,AQP1,P4'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [305] +INFO - The final index list is [305] +INFO - The key of dictionary is AQP2,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P1 +INFO - The value associated at the key AQP2,P1,ARG,223 is ['ARG', 223, array([ 80.17 , 62.050003, 174.84001 ], dtype=float32), 'ArR2,AQP2,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [369] +INFO - The final index list is [369] +INFO - The key of dictionary is AQP2,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P2 +INFO - The value associated at the key AQP2,P2,ARG,223 is ['ARG', 223, array([ 34.25, 54.6 , 175.55], dtype=float32), 'ArR2,AQP2,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [433] +INFO - The final index list is [433] +INFO - The key of dictionary is AQP2,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P3 +INFO - The value associated at the key AQP2,P3,ARG,223 is ['ARG', 223, array([ 61.4 , 34.83 , 175.26001], dtype=float32), 'ArR2,AQP2,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [496] +INFO - The final index list is [496] +INFO - The key of dictionary is AQP2,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P4 +INFO - The value associated at the key AQP2,P4,ARG,223 is ['ARG', 223, array([ 54.210007, 81.43001 , 175.01001 ], dtype=float32), 'ArR2,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,ARG,223': ['ARG', 223, array([82.64 , 61.550003, 61.390003], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([36.690002, 54.560005, 63.33 ], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([63.230003, 34.550003, 62.190002], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([56.370003, 81.950005, 61.75 ], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 80.17 , 62.050003, 174.84001 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 34.25, 54.6 , 175.55], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 61.4 , 34.83 , 175.26001], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 54.210007, 81.43001 , 175.01001 ], dtype=float32), 'ArR2,AQP2,P4']} +INFO - +Function search_resid_positions +INFO - The input dictionary is {'AQP1,P1,HSD,208': ['HSD', 208, array([72.81, 52.61, 64.73], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([46.940002, 62.910004, 64.86001 ], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([55.280003, 44.65 , 64.53 ], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([64.340004, 71.23 , 64.44 ], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 70.73 , 53.490005, 177.70999 ], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 44.620003, 62.910004, 177.5 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.620003, 44.960003, 177.49 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.74 , 71.26 , 177.40002], dtype=float32), 'ArR1,AQP2,P4'], 'AQP1,P1,ARG,223': ['ARG', 223, array([82.64 , 61.550003, 61.390003], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([36.690002, 54.560005, 63.33 ], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([63.230003, 34.550003, 62.190002], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([56.370003, 81.950005, 61.75 ], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 80.17 , 62.050003, 174.84001 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 34.25, 54.6 , 175.55], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 61.4 , 34.83 , 175.26001], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 54.210007, 81.43001 , 175.01001 ], dtype=float32), 'ArR2,AQP2,P4']} +INFO - The input universe is +INFO - The dictionary contains {'ArR1,AQP1,P1': array([72.81, 52.61, 64.73], dtype=float32), 'ArR2,AQP1,P1': array([82.64 , 61.550003, 61.390003], dtype=float32), 'ArR1,AQP1,P2': array([46.940002, 62.910004, 64.86001 ], dtype=float32), 'ArR2,AQP1,P2': array([36.690002, 54.560005, 63.33 ], dtype=float32), 'ArR1,AQP1,P3': array([55.280003, 44.65 , 64.53 ], dtype=float32), 'ArR2,AQP1,P3': array([63.230003, 34.550003, 62.190002], dtype=float32), 'ArR1,AQP1,P4': array([64.340004, 71.23 , 64.44 ], dtype=float32), 'ArR2,AQP1,P4': array([56.370003, 81.950005, 61.75 ], dtype=float32), 'ArR1,AQP2,P1': array([ 70.73 , 53.490005, 177.70999 ], dtype=float32), 'ArR2,AQP2,P1': array([ 80.17 , 62.050003, 174.84001 ], dtype=float32), 'ArR1,AQP2,P2': array([ 44.620003, 62.910004, 177.5 ], dtype=float32), 'ArR2,AQP2,P2': array([ 34.25, 54.6 , 175.55], dtype=float32), 'ArR1,AQP2,P3': array([ 52.620003, 44.960003, 177.49 ], dtype=float32), 'ArR2,AQP2,P3': array([ 61.4 , 34.83 , 175.26001], dtype=float32), 'ArR1,AQP2,P4': array([ 62.74 , 71.26 , 177.40002], dtype=float32), 'ArR2,AQP2,P4': array([ 54.210007, 81.43001 , 175.01001 ], dtype=float32)} +INFO - +Function calculate_euclidean_distance +INFO - The input dictionary is {'ArR1,AQP1,P1': array([72.81, 52.61, 64.73], dtype=float32), 'ArR2,AQP1,P1': array([82.64 , 61.550003, 61.390003], dtype=float32), 'ArR1,AQP1,P2': array([46.940002, 62.910004, 64.86001 ], dtype=float32), 'ArR2,AQP1,P2': array([36.690002, 54.560005, 63.33 ], dtype=float32), 'ArR1,AQP1,P3': array([55.280003, 44.65 , 64.53 ], dtype=float32), 'ArR2,AQP1,P3': array([63.230003, 34.550003, 62.190002], dtype=float32), 'ArR1,AQP1,P4': array([64.340004, 71.23 , 64.44 ], dtype=float32), 'ArR2,AQP1,P4': array([56.370003, 81.950005, 61.75 ], dtype=float32), 'ArR1,AQP2,P1': array([ 70.73 , 53.490005, 177.70999 ], dtype=float32), 'ArR2,AQP2,P1': array([ 80.17 , 62.050003, 174.84001 ], dtype=float32), 'ArR1,AQP2,P2': array([ 44.620003, 62.910004, 177.5 ], dtype=float32), 'ArR2,AQP2,P2': array([ 34.25, 54.6 , 175.55], dtype=float32), 'ArR1,AQP2,P3': array([ 52.620003, 44.960003, 177.49 ], dtype=float32), 'ArR2,AQP2,P3': array([ 61.4 , 34.83 , 175.26001], dtype=float32), 'ArR1,AQP2,P4': array([ 62.74 , 71.26 , 177.40002], dtype=float32), 'ArR2,AQP2,P4': array([ 54.210007, 81.43001 , 175.01001 ], dtype=float32)} +INFO - The distance will be calculated betweenArR-ArR +INFO - Key ArR1 : ArR1,AQP1,P1 value : [72.81 52.61 64.73] +INFO - Key ArR2 : ArR2,AQP1,P1 value : [82.64 61.550003 61.390003] +INFO - The value associated at the key ArR1-ArR2,AQP1,P1 is 13.700664 +INFO - Key ArR1 : ArR1,AQP1,P2 value : [46.940002 62.910004 64.86001 ] +INFO - Key ArR2 : ArR2,AQP1,P2 value : [36.690002 54.560005 63.33 ] +INFO - The value associated at the key ArR1-ArR2,AQP1,P2 is 13.308865 +INFO - Key ArR1 : ArR1,AQP1,P3 value : [55.280003 44.65 64.53 ] +INFO - Key ArR2 : ArR2,AQP1,P3 value : [63.230003 34.550003 62.190002] +INFO - The value associated at the key ArR1-ArR2,AQP1,P3 is 13.064764 +INFO - Key ArR1 : ArR1,AQP1,P4 value : [64.340004 71.23 64.44 ] +INFO - Key ArR2 : ArR2,AQP1,P4 value : [56.370003 81.950005 61.75 ] +INFO - The value associated at the key ArR1-ArR2,AQP1,P4 is 13.626278 +INFO - Key ArR1 : ArR1,AQP2,P1 value : [ 70.73 53.490005 177.70999 ] +INFO - Key ArR2 : ArR2,AQP2,P1 value : [ 80.17 62.050003 174.84001 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P1 is 13.062306 +INFO - Key ArR1 : ArR1,AQP2,P2 value : [ 44.620003 62.910004 177.5 ] +INFO - Key ArR2 : ArR2,AQP2,P2 value : [ 34.25 54.6 175.55] +INFO - The value associated at the key ArR1-ArR2,AQP2,P2 is 13.431144 +INFO - Key ArR1 : ArR1,AQP2,P3 value : [ 52.620003 44.960003 177.49 ] +INFO - Key ArR2 : ArR2,AQP2,P3 value : [ 61.4 34.83 175.26001] +INFO - The value associated at the key ArR1-ArR2,AQP2,P3 is 13.589635 +INFO - Key ArR1 : ArR1,AQP2,P4 value : [ 62.74 71.26 177.40002] +INFO - Key ArR2 : ArR2,AQP2,P4 value : [ 54.210007 81.43001 175.01001 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P4 is 13.487104 +INFO - The dictionary contains {'ArR1-ArR2,AQP1,P1': 13.700664, 'ArR1-ArR2,AQP1,P2': 13.308865, 'ArR1-ArR2,AQP1,P3': 13.064764, 'ArR1-ArR2,AQP1,P4': 13.626278, 'ArR1-ArR2,AQP2,P1': 13.062306, 'ArR1-ArR2,AQP2,P2': 13.431144, 'ArR1-ArR2,AQP2,P3': 13.589635, 'ArR1-ArR2,AQP2,P4': 13.487104} +INFO - Frame 5 +INFO - < Timestep 5 with unit cell dimensions [115.78047 115.78047 225.0325 90. 90. 90. ] > +INFO - +Function runForOneFrame +INFO - The first input parameter is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The second input parameter is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The third input parameter is +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The input universe is +INFO - The selected pattern is : (resname HSD or resname LEU or resname ALA or resname THR) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 + 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 + 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 + 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 + 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 + 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 + 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 + 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 + 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 + 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 + 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 + 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 + 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 + 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 + 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 + 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 + 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 + 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 + 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 + 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 + 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 + 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 + 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 + 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 + 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 + 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 + 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 + 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 + 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 + 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 + 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 + 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 + 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 + 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 + 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 + 269 270] +INFO - The list containing all the residue names associated with the pattern is : ['ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' + 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' + 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' + 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' + 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' + 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' + 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' + 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' + 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' + 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' + 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' + 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' + 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' + 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' + 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' + 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' + 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' + 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' + 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' + 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' + 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' + 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' + 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' + 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' + 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' + 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' + 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' + 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' + 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' + 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270] +INFO - The length of the protomer 1 is 79 residues +INFO - The length of the protomer 2 is 79 residues +INFO - The length of the protomer 3 is 79 residues +INFO - The length of the protomer 4 is 79 residues +INFO - The length of the protomer 5 is 79 residues +INFO - The length of the protomer 6 is 79 residues +INFO - The length of the protomer 7 is 79 residues +INFO - The length of the protomer 8 is 79 residues +INFO - +Function create_config_file +INFO - The input list is [79, 79, 79, 79, 79, 79, 79, 79] +INFO - AQP1,P1 starts at index 0 and finish at index 78 +INFO - AQP1,P2 starts at index 78 and finish at index 157 +INFO - AQP1,P3 starts at index 157 and finish at index 236 +INFO - AQP1,P4 starts at index 236 and finish at index 315 +INFO - AQP2,P1 starts at index 315 and finish at index 394 +INFO - AQP2,P2 starts at index 394 and finish at index 473 +INFO - AQP2,P3 starts at index 473 and finish at index 552 +INFO - AQP2,P4 starts at index 552 and finish at index 631 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The fourth input argument is ArR1 +INFO - The fourth input argument is +INFO - The pattern re.compile('HSDLEUALATHR') is searched in ALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [56] +INFO - The final index list is [56] +INFO - The key of dictionary is AQP1,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P1 +INFO - The value associated at the key AQP1,P1,HSD,208 is ['HSD', 208, array([72.58, 52.36, 63.72], dtype=float32), 'ArR1,AQP1,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [135] +INFO - The final index list is [135] +INFO - The key of dictionary is AQP1,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P2 +INFO - The value associated at the key AQP1,P2,HSD,208 is ['HSD', 208, array([47.070004, 62.100006, 64.310005], dtype=float32), 'ArR1,AQP1,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [214] +INFO - The final index list is [214] +INFO - The key of dictionary is AQP1,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P3 +INFO - The value associated at the key AQP1,P3,HSD,208 is ['HSD', 208, array([54.83 , 44.420006, 63.79 ], dtype=float32), 'ArR1,AQP1,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [293] +INFO - The final index list is [293] +INFO - The key of dictionary is AQP1,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P4 +INFO - The value associated at the key AQP1,P4,HSD,208 is ['HSD', 208, array([65.03 , 70.82 , 63.220005], dtype=float32), 'ArR1,AQP1,P4'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [372] +INFO - The final index list is [372] +INFO - The key of dictionary is AQP2,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P1 +INFO - The value associated at the key AQP2,P1,HSD,208 is ['HSD', 208, array([ 69.92 , 52.840004, 176.54001 ], dtype=float32), 'ArR1,AQP2,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [451] +INFO - The final index list is [451] +INFO - The key of dictionary is AQP2,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P2 +INFO - The value associated at the key AQP2,P2,HSD,208 is ['HSD', 208, array([ 43.920002, 62.070004, 176.06001 ], dtype=float32), 'ArR1,AQP2,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [530] +INFO - The final index list is [530] +INFO - The key of dictionary is AQP2,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P3 +INFO - The value associated at the key AQP2,P3,HSD,208 is ['HSD', 208, array([ 52.060005, 44.160004, 175.45 ], dtype=float32), 'ArR1,AQP2,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [609] +INFO - The final index list is [609] +INFO - The key of dictionary is AQP2,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P4 +INFO - The value associated at the key AQP2,P4,HSD,208 is ['HSD', 208, array([ 62.190002, 70.78001 , 176.7 ], dtype=float32), 'ArR1,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,HSD,208': ['HSD', 208, array([72.58, 52.36, 63.72], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([47.070004, 62.100006, 64.310005], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([54.83 , 44.420006, 63.79 ], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([65.03 , 70.82 , 63.220005], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 69.92 , 52.840004, 176.54001 ], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 43.920002, 62.070004, 176.06001 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.060005, 44.160004, 175.45 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.190002, 70.78001 , 176.7 ], dtype=float32), 'ArR1,AQP2,P4']} +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The input universe is +INFO - The selected pattern is : (resname ARG or resname SER or resname PHE or resname GLY) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 92 + 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 156 + 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 224 + 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 49 + 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 116 + 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 185 + 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 265 + 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 + 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 + 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 + 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 + 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 + 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 + 224 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 + 81 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 + 148 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 + 218 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 + 43 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 + 113 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 + 179 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 + 263 265] +INFO - The list containing all the residue names associated with the pattern is : ['PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' + 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' + 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' + 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' + 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' + 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' + 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' + 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' + 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'PHE' + 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' + 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' + 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' + 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' + 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' + 'GLY' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' + 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' + 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' + 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' + 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' + 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' + 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' + 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' + 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' + 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' + 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' + 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' + 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' + 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' + 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265] +INFO - The length of the protomer 1 is 64 residues +INFO - The length of the protomer 2 is 64 residues +INFO - The length of the protomer 3 is 63 residues +INFO - The length of the protomer 4 is 62 residues +INFO - The length of the protomer 5 is 64 residues +INFO - The length of the protomer 6 is 64 residues +INFO - The length of the protomer 7 is 63 residues +INFO - The length of the protomer 8 is 62 residues +INFO - +Function create_config_file +INFO - The input list is [64, 64, 63, 62, 64, 64, 63, 62] +INFO - AQP1,P1 starts at index 0 and finish at index 63 +INFO - AQP1,P2 starts at index 63 and finish at index 127 +INFO - AQP1,P3 starts at index 127 and finish at index 190 +INFO - AQP1,P4 starts at index 190 and finish at index 252 +INFO - AQP2,P1 starts at index 252 and finish at index 316 +INFO - AQP2,P2 starts at index 316 and finish at index 380 +INFO - AQP2,P3 starts at index 380 and finish at index 443 +INFO - AQP2,P4 starts at index 443 and finish at index 505 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The fourth input argument is ArR2 +INFO - The fourth input argument is +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in PHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [52] +INFO - The final index list is [52] +INFO - The key of dictionary is AQP1,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P1 +INFO - The value associated at the key AQP1,P1,ARG,223 is ['ARG', 223, array([82.990005, 60.83 , 60.790005], dtype=float32), 'ArR2,AQP1,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [116] +INFO - The final index list is [116] +INFO - The key of dictionary is AQP1,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P2 +INFO - The value associated at the key AQP1,P2,ARG,223 is ['ARG', 223, array([36.940002, 54.120003, 62.520004], dtype=float32), 'ArR2,AQP1,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [180] +INFO - The final index list is [180] +INFO - The key of dictionary is AQP1,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P3 +INFO - The value associated at the key AQP1,P3,ARG,223 is ['ARG', 223, array([62.81 , 34.440002, 61.180004], dtype=float32), 'ArR2,AQP1,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [243] +INFO - The final index list is [243] +INFO - The key of dictionary is AQP1,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P4 +INFO - The value associated at the key AQP1,P4,ARG,223 is ['ARG', 223, array([56.96, 80.72, 60.56], dtype=float32), 'ArR2,AQP1,P4'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [305] +INFO - The final index list is [305] +INFO - The key of dictionary is AQP2,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P1 +INFO - The value associated at the key AQP2,P1,ARG,223 is ['ARG', 223, array([ 79.86001 , 60.990005, 174.44 ], dtype=float32), 'ArR2,AQP2,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [369] +INFO - The final index list is [369] +INFO - The key of dictionary is AQP2,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P2 +INFO - The value associated at the key AQP2,P2,ARG,223 is ['ARG', 223, array([ 33.620003, 54.550003, 173.52002 ], dtype=float32), 'ArR2,AQP2,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [433] +INFO - The final index list is [433] +INFO - The key of dictionary is AQP2,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P3 +INFO - The value associated at the key AQP2,P3,ARG,223 is ['ARG', 223, array([ 60.850006, 34.54 , 173.74 ], dtype=float32), 'ArR2,AQP2,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [496] +INFO - The final index list is [496] +INFO - The key of dictionary is AQP2,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P4 +INFO - The value associated at the key AQP2,P4,ARG,223 is ['ARG', 223, array([ 53.65 , 81.21001, 173.83002], dtype=float32), 'ArR2,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,ARG,223': ['ARG', 223, array([82.990005, 60.83 , 60.790005], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([36.940002, 54.120003, 62.520004], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([62.81 , 34.440002, 61.180004], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([56.96, 80.72, 60.56], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 79.86001 , 60.990005, 174.44 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 33.620003, 54.550003, 173.52002 ], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 60.850006, 34.54 , 173.74 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 53.65 , 81.21001, 173.83002], dtype=float32), 'ArR2,AQP2,P4']} +INFO - +Function search_resid_positions +INFO - The input dictionary is {'AQP1,P1,HSD,208': ['HSD', 208, array([72.58, 52.36, 63.72], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([47.070004, 62.100006, 64.310005], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([54.83 , 44.420006, 63.79 ], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([65.03 , 70.82 , 63.220005], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 69.92 , 52.840004, 176.54001 ], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 43.920002, 62.070004, 176.06001 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.060005, 44.160004, 175.45 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.190002, 70.78001 , 176.7 ], dtype=float32), 'ArR1,AQP2,P4'], 'AQP1,P1,ARG,223': ['ARG', 223, array([82.990005, 60.83 , 60.790005], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([36.940002, 54.120003, 62.520004], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([62.81 , 34.440002, 61.180004], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([56.96, 80.72, 60.56], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 79.86001 , 60.990005, 174.44 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 33.620003, 54.550003, 173.52002 ], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 60.850006, 34.54 , 173.74 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 53.65 , 81.21001, 173.83002], dtype=float32), 'ArR2,AQP2,P4']} +INFO - The input universe is +INFO - The dictionary contains {'ArR1,AQP1,P1': array([72.58, 52.36, 63.72], dtype=float32), 'ArR2,AQP1,P1': array([82.990005, 60.83 , 60.790005], dtype=float32), 'ArR1,AQP1,P2': array([47.070004, 62.100006, 64.310005], dtype=float32), 'ArR2,AQP1,P2': array([36.940002, 54.120003, 62.520004], dtype=float32), 'ArR1,AQP1,P3': array([54.83 , 44.420006, 63.79 ], dtype=float32), 'ArR2,AQP1,P3': array([62.81 , 34.440002, 61.180004], dtype=float32), 'ArR1,AQP1,P4': array([65.03 , 70.82 , 63.220005], dtype=float32), 'ArR2,AQP1,P4': array([56.96, 80.72, 60.56], dtype=float32), 'ArR1,AQP2,P1': array([ 69.92 , 52.840004, 176.54001 ], dtype=float32), 'ArR2,AQP2,P1': array([ 79.86001 , 60.990005, 174.44 ], dtype=float32), 'ArR1,AQP2,P2': array([ 43.920002, 62.070004, 176.06001 ], dtype=float32), 'ArR2,AQP2,P2': array([ 33.620003, 54.550003, 173.52002 ], dtype=float32), 'ArR1,AQP2,P3': array([ 52.060005, 44.160004, 175.45 ], dtype=float32), 'ArR2,AQP2,P3': array([ 60.850006, 34.54 , 173.74 ], dtype=float32), 'ArR1,AQP2,P4': array([ 62.190002, 70.78001 , 176.7 ], dtype=float32), 'ArR2,AQP2,P4': array([ 53.65 , 81.21001, 173.83002], dtype=float32)} +INFO - +Function calculate_euclidean_distance +INFO - The input dictionary is {'ArR1,AQP1,P1': array([72.58, 52.36, 63.72], dtype=float32), 'ArR2,AQP1,P1': array([82.990005, 60.83 , 60.790005], dtype=float32), 'ArR1,AQP1,P2': array([47.070004, 62.100006, 64.310005], dtype=float32), 'ArR2,AQP1,P2': array([36.940002, 54.120003, 62.520004], dtype=float32), 'ArR1,AQP1,P3': array([54.83 , 44.420006, 63.79 ], dtype=float32), 'ArR2,AQP1,P3': array([62.81 , 34.440002, 61.180004], dtype=float32), 'ArR1,AQP1,P4': array([65.03 , 70.82 , 63.220005], dtype=float32), 'ArR2,AQP1,P4': array([56.96, 80.72, 60.56], dtype=float32), 'ArR1,AQP2,P1': array([ 69.92 , 52.840004, 176.54001 ], dtype=float32), 'ArR2,AQP2,P1': array([ 79.86001 , 60.990005, 174.44 ], dtype=float32), 'ArR1,AQP2,P2': array([ 43.920002, 62.070004, 176.06001 ], dtype=float32), 'ArR2,AQP2,P2': array([ 33.620003, 54.550003, 173.52002 ], dtype=float32), 'ArR1,AQP2,P3': array([ 52.060005, 44.160004, 175.45 ], dtype=float32), 'ArR2,AQP2,P3': array([ 60.850006, 34.54 , 173.74 ], dtype=float32), 'ArR1,AQP2,P4': array([ 62.190002, 70.78001 , 176.7 ], dtype=float32), 'ArR2,AQP2,P4': array([ 53.65 , 81.21001, 173.83002], dtype=float32)} +INFO - The distance will be calculated betweenArR-ArR +INFO - Key ArR1 : ArR1,AQP1,P1 value : [72.58 52.36 63.72] +INFO - Key ArR2 : ArR2,AQP1,P1 value : [82.990005 60.83 60.790005] +INFO - The value associated at the key ArR1-ArR2,AQP1,P1 is 13.736593 +INFO - Key ArR1 : ArR1,AQP1,P2 value : [47.070004 62.100006 64.310005] +INFO - Key ArR2 : ArR2,AQP1,P2 value : [36.940002 54.120003 62.520004] +INFO - The value associated at the key ArR1-ArR2,AQP1,P2 is 13.019274 +INFO - Key ArR1 : ArR1,AQP1,P3 value : [54.83 44.420006 63.79 ] +INFO - Key ArR2 : ArR2,AQP1,P3 value : [62.81 34.440002 61.180004] +INFO - The value associated at the key ArR1-ArR2,AQP1,P3 is 13.041968 +INFO - Key ArR1 : ArR1,AQP1,P4 value : [65.03 70.82 63.220005] +INFO - Key ArR2 : ArR2,AQP1,P4 value : [56.96 80.72 60.56] +INFO - The value associated at the key ArR1-ArR2,AQP1,P4 is 13.046476 +INFO - Key ArR1 : ArR1,AQP2,P1 value : [ 69.92 52.840004 176.54001 ] +INFO - Key ArR2 : ArR2,AQP2,P1 value : [ 79.86001 60.990005 174.44 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P1 is 13.024452 +INFO - Key ArR1 : ArR1,AQP2,P2 value : [ 43.920002 62.070004 176.06001 ] +INFO - Key ArR2 : ArR2,AQP2,P2 value : [ 33.620003 54.550003 173.52002 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P2 is 13.003536 +INFO - Key ArR1 : ArR1,AQP2,P3 value : [ 52.060005 44.160004 175.45 ] +INFO - Key ArR2 : ArR2,AQP2,P3 value : [ 60.850006 34.54 173.74 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P3 is 13.142778 +INFO - Key ArR1 : ArR1,AQP2,P4 value : [ 62.190002 70.78001 176.7 ] +INFO - Key ArR2 : ArR2,AQP2,P4 value : [ 53.65 81.21001 173.83002] +INFO - The value associated at the key ArR1-ArR2,AQP2,P4 is 13.782355 +INFO - The dictionary contains {'ArR1-ArR2,AQP1,P1': 13.736593, 'ArR1-ArR2,AQP1,P2': 13.019274, 'ArR1-ArR2,AQP1,P3': 13.041968, 'ArR1-ArR2,AQP1,P4': 13.046476, 'ArR1-ArR2,AQP2,P1': 13.024452, 'ArR1-ArR2,AQP2,P2': 13.003536, 'ArR1-ArR2,AQP2,P3': 13.142778, 'ArR1-ArR2,AQP2,P4': 13.782355} +INFO - Frame 6 +INFO - < Timestep 6 with unit cell dimensions [115.77599 115.77599 225.05975 90. 90. 90. ] > +INFO - +Function runForOneFrame +INFO - The first input parameter is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The second input parameter is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The third input parameter is +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The input universe is +INFO - The selected pattern is : (resname HSD or resname LEU or resname ALA or resname THR) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 + 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 + 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 + 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 + 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 + 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 + 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 + 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 + 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 + 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 + 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 + 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 + 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 + 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 + 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 + 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 + 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 + 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 + 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 + 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 + 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 + 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 + 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 + 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 + 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 + 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 + 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 + 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 + 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 + 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 + 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 + 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 + 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 + 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 + 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 + 269 270] +INFO - The list containing all the residue names associated with the pattern is : ['ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' + 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' + 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' + 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' + 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' + 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' + 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' + 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' + 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' + 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' + 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' + 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' + 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' + 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' + 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' + 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' + 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' + 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' + 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' + 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' + 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' + 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' + 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' + 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' + 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' + 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' + 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' + 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' + 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' + 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270] +INFO - The length of the protomer 1 is 79 residues +INFO - The length of the protomer 2 is 79 residues +INFO - The length of the protomer 3 is 79 residues +INFO - The length of the protomer 4 is 79 residues +INFO - The length of the protomer 5 is 79 residues +INFO - The length of the protomer 6 is 79 residues +INFO - The length of the protomer 7 is 79 residues +INFO - The length of the protomer 8 is 79 residues +INFO - +Function create_config_file +INFO - The input list is [79, 79, 79, 79, 79, 79, 79, 79] +INFO - AQP1,P1 starts at index 0 and finish at index 78 +INFO - AQP1,P2 starts at index 78 and finish at index 157 +INFO - AQP1,P3 starts at index 157 and finish at index 236 +INFO - AQP1,P4 starts at index 236 and finish at index 315 +INFO - AQP2,P1 starts at index 315 and finish at index 394 +INFO - AQP2,P2 starts at index 394 and finish at index 473 +INFO - AQP2,P3 starts at index 473 and finish at index 552 +INFO - AQP2,P4 starts at index 552 and finish at index 631 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The fourth input argument is ArR1 +INFO - The fourth input argument is +INFO - The pattern re.compile('HSDLEUALATHR') is searched in ALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [56] +INFO - The final index list is [56] +INFO - The key of dictionary is AQP1,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P1 +INFO - The value associated at the key AQP1,P1,HSD,208 is ['HSD', 208, array([73.01 , 52.500004, 63.520004], dtype=float32), 'ArR1,AQP1,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [135] +INFO - The final index list is [135] +INFO - The key of dictionary is AQP1,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P2 +INFO - The value associated at the key AQP1,P2,HSD,208 is ['HSD', 208, array([47.17 , 62.81 , 64.170006], dtype=float32), 'ArR1,AQP1,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [214] +INFO - The final index list is [214] +INFO - The key of dictionary is AQP1,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P3 +INFO - The value associated at the key AQP1,P3,HSD,208 is ['HSD', 208, array([55.460007, 44.86 , 63.870003], dtype=float32), 'ArR1,AQP1,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [293] +INFO - The final index list is [293] +INFO - The key of dictionary is AQP1,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P4 +INFO - The value associated at the key AQP1,P4,HSD,208 is ['HSD', 208, array([65.36 , 71.1 , 63.390003], dtype=float32), 'ArR1,AQP1,P4'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [372] +INFO - The final index list is [372] +INFO - The key of dictionary is AQP2,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P1 +INFO - The value associated at the key AQP2,P1,HSD,208 is ['HSD', 208, array([ 70.19 , 53.520004, 176.39 ], dtype=float32), 'ArR1,AQP2,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [451] +INFO - The final index list is [451] +INFO - The key of dictionary is AQP2,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P2 +INFO - The value associated at the key AQP2,P2,HSD,208 is ['HSD', 208, array([ 43.760002, 63.100006, 176.34001 ], dtype=float32), 'ArR1,AQP2,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [530] +INFO - The final index list is [530] +INFO - The key of dictionary is AQP2,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P3 +INFO - The value associated at the key AQP2,P3,HSD,208 is ['HSD', 208, array([ 51.920006, 44.87 , 175.87 ], dtype=float32), 'ArR1,AQP2,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [609] +INFO - The final index list is [609] +INFO - The key of dictionary is AQP2,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P4 +INFO - The value associated at the key AQP2,P4,HSD,208 is ['HSD', 208, array([ 62.320004, 71.48 , 176.29001 ], dtype=float32), 'ArR1,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,HSD,208': ['HSD', 208, array([73.01 , 52.500004, 63.520004], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([47.17 , 62.81 , 64.170006], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([55.460007, 44.86 , 63.870003], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([65.36 , 71.1 , 63.390003], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 70.19 , 53.520004, 176.39 ], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 43.760002, 63.100006, 176.34001 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 51.920006, 44.87 , 175.87 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.320004, 71.48 , 176.29001 ], dtype=float32), 'ArR1,AQP2,P4']} +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The input universe is +INFO - The selected pattern is : (resname ARG or resname SER or resname PHE or resname GLY) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 92 + 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 156 + 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 224 + 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 49 + 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 116 + 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 185 + 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 265 + 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 + 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 + 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 + 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 + 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 + 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 + 224 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 + 81 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 + 148 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 + 218 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 + 43 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 + 113 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 + 179 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 + 263 265] +INFO - The list containing all the residue names associated with the pattern is : ['PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' + 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' + 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' + 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' + 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' + 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' + 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' + 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' + 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'PHE' + 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' + 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' + 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' + 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' + 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' + 'GLY' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' + 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' + 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' + 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' + 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' + 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' + 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' + 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' + 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' + 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' + 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' + 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' + 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' + 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' + 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265] +INFO - The length of the protomer 1 is 64 residues +INFO - The length of the protomer 2 is 64 residues +INFO - The length of the protomer 3 is 63 residues +INFO - The length of the protomer 4 is 62 residues +INFO - The length of the protomer 5 is 64 residues +INFO - The length of the protomer 6 is 64 residues +INFO - The length of the protomer 7 is 63 residues +INFO - The length of the protomer 8 is 62 residues +INFO - +Function create_config_file +INFO - The input list is [64, 64, 63, 62, 64, 64, 63, 62] +INFO - AQP1,P1 starts at index 0 and finish at index 63 +INFO - AQP1,P2 starts at index 63 and finish at index 127 +INFO - AQP1,P3 starts at index 127 and finish at index 190 +INFO - AQP1,P4 starts at index 190 and finish at index 252 +INFO - AQP2,P1 starts at index 252 and finish at index 316 +INFO - AQP2,P2 starts at index 316 and finish at index 380 +INFO - AQP2,P3 starts at index 380 and finish at index 443 +INFO - AQP2,P4 starts at index 443 and finish at index 505 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The fourth input argument is ArR2 +INFO - The fourth input argument is +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in PHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [52] +INFO - The final index list is [52] +INFO - The key of dictionary is AQP1,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P1 +INFO - The value associated at the key AQP1,P1,ARG,223 is ['ARG', 223, array([83.41 , 60.670006, 60.270004], dtype=float32), 'ArR2,AQP1,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [116] +INFO - The final index list is [116] +INFO - The key of dictionary is AQP1,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P2 +INFO - The value associated at the key AQP1,P2,ARG,223 is ['ARG', 223, array([36.93 , 54.980003, 62.350002], dtype=float32), 'ArR2,AQP1,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [180] +INFO - The final index list is [180] +INFO - The key of dictionary is AQP1,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P3 +INFO - The value associated at the key AQP1,P3,ARG,223 is ['ARG', 223, array([62.88 , 34.670002, 61.580006], dtype=float32), 'ArR2,AQP1,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [243] +INFO - The final index list is [243] +INFO - The key of dictionary is AQP1,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P4 +INFO - The value associated at the key AQP1,P4,ARG,223 is ['ARG', 223, array([57.500004, 81.48001 , 60.670006], dtype=float32), 'ArR2,AQP1,P4'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [305] +INFO - The final index list is [305] +INFO - The key of dictionary is AQP2,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P1 +INFO - The value associated at the key AQP2,P1,ARG,223 is ['ARG', 223, array([ 79.450005, 60.980003, 174.10002 ], dtype=float32), 'ArR2,AQP2,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [369] +INFO - The final index list is [369] +INFO - The key of dictionary is AQP2,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P2 +INFO - The value associated at the key AQP2,P2,ARG,223 is ['ARG', 223, array([ 34.100002, 55.06 , 173.68 ], dtype=float32), 'ArR2,AQP2,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [433] +INFO - The final index list is [433] +INFO - The key of dictionary is AQP2,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P3 +INFO - The value associated at the key AQP2,P3,ARG,223 is ['ARG', 223, array([ 60.930004, 34.54 , 173.81 ], dtype=float32), 'ArR2,AQP2,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [496] +INFO - The final index list is [496] +INFO - The key of dictionary is AQP2,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P4 +INFO - The value associated at the key AQP2,P4,ARG,223 is ['ARG', 223, array([ 53.630005, 81.76001 , 173.51001 ], dtype=float32), 'ArR2,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,ARG,223': ['ARG', 223, array([83.41 , 60.670006, 60.270004], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([36.93 , 54.980003, 62.350002], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([62.88 , 34.670002, 61.580006], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([57.500004, 81.48001 , 60.670006], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 79.450005, 60.980003, 174.10002 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 34.100002, 55.06 , 173.68 ], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 60.930004, 34.54 , 173.81 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 53.630005, 81.76001 , 173.51001 ], dtype=float32), 'ArR2,AQP2,P4']} +INFO - +Function search_resid_positions +INFO - The input dictionary is {'AQP1,P1,HSD,208': ['HSD', 208, array([73.01 , 52.500004, 63.520004], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([47.17 , 62.81 , 64.170006], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([55.460007, 44.86 , 63.870003], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([65.36 , 71.1 , 63.390003], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 70.19 , 53.520004, 176.39 ], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 43.760002, 63.100006, 176.34001 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 51.920006, 44.87 , 175.87 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.320004, 71.48 , 176.29001 ], dtype=float32), 'ArR1,AQP2,P4'], 'AQP1,P1,ARG,223': ['ARG', 223, array([83.41 , 60.670006, 60.270004], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([36.93 , 54.980003, 62.350002], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([62.88 , 34.670002, 61.580006], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([57.500004, 81.48001 , 60.670006], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 79.450005, 60.980003, 174.10002 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 34.100002, 55.06 , 173.68 ], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 60.930004, 34.54 , 173.81 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 53.630005, 81.76001 , 173.51001 ], dtype=float32), 'ArR2,AQP2,P4']} +INFO - The input universe is +INFO - The dictionary contains {'ArR1,AQP1,P1': array([73.01 , 52.500004, 63.520004], dtype=float32), 'ArR2,AQP1,P1': array([83.41 , 60.670006, 60.270004], dtype=float32), 'ArR1,AQP1,P2': array([47.17 , 62.81 , 64.170006], dtype=float32), 'ArR2,AQP1,P2': array([36.93 , 54.980003, 62.350002], dtype=float32), 'ArR1,AQP1,P3': array([55.460007, 44.86 , 63.870003], dtype=float32), 'ArR2,AQP1,P3': array([62.88 , 34.670002, 61.580006], dtype=float32), 'ArR1,AQP1,P4': array([65.36 , 71.1 , 63.390003], dtype=float32), 'ArR2,AQP1,P4': array([57.500004, 81.48001 , 60.670006], dtype=float32), 'ArR1,AQP2,P1': array([ 70.19 , 53.520004, 176.39 ], dtype=float32), 'ArR2,AQP2,P1': array([ 79.450005, 60.980003, 174.10002 ], dtype=float32), 'ArR1,AQP2,P2': array([ 43.760002, 63.100006, 176.34001 ], dtype=float32), 'ArR2,AQP2,P2': array([ 34.100002, 55.06 , 173.68 ], dtype=float32), 'ArR1,AQP2,P3': array([ 51.920006, 44.87 , 175.87 ], dtype=float32), 'ArR2,AQP2,P3': array([ 60.930004, 34.54 , 173.81 ], dtype=float32), 'ArR1,AQP2,P4': array([ 62.320004, 71.48 , 176.29001 ], dtype=float32), 'ArR2,AQP2,P4': array([ 53.630005, 81.76001 , 173.51001 ], dtype=float32)} +INFO - +Function calculate_euclidean_distance +INFO - The input dictionary is {'ArR1,AQP1,P1': array([73.01 , 52.500004, 63.520004], dtype=float32), 'ArR2,AQP1,P1': array([83.41 , 60.670006, 60.270004], dtype=float32), 'ArR1,AQP1,P2': array([47.17 , 62.81 , 64.170006], dtype=float32), 'ArR2,AQP1,P2': array([36.93 , 54.980003, 62.350002], dtype=float32), 'ArR1,AQP1,P3': array([55.460007, 44.86 , 63.870003], dtype=float32), 'ArR2,AQP1,P3': array([62.88 , 34.670002, 61.580006], dtype=float32), 'ArR1,AQP1,P4': array([65.36 , 71.1 , 63.390003], dtype=float32), 'ArR2,AQP1,P4': array([57.500004, 81.48001 , 60.670006], dtype=float32), 'ArR1,AQP2,P1': array([ 70.19 , 53.520004, 176.39 ], dtype=float32), 'ArR2,AQP2,P1': array([ 79.450005, 60.980003, 174.10002 ], dtype=float32), 'ArR1,AQP2,P2': array([ 43.760002, 63.100006, 176.34001 ], dtype=float32), 'ArR2,AQP2,P2': array([ 34.100002, 55.06 , 173.68 ], dtype=float32), 'ArR1,AQP2,P3': array([ 51.920006, 44.87 , 175.87 ], dtype=float32), 'ArR2,AQP2,P3': array([ 60.930004, 34.54 , 173.81 ], dtype=float32), 'ArR1,AQP2,P4': array([ 62.320004, 71.48 , 176.29001 ], dtype=float32), 'ArR2,AQP2,P4': array([ 53.630005, 81.76001 , 173.51001 ], dtype=float32)} +INFO - The distance will be calculated betweenArR-ArR +INFO - Key ArR1 : ArR1,AQP1,P1 value : [73.01 52.500004 63.520004] +INFO - Key ArR2 : ArR2,AQP1,P1 value : [83.41 60.670006 60.270004] +INFO - The value associated at the key ArR1-ArR2,AQP1,P1 is 13.618791 +INFO - Key ArR1 : ArR1,AQP1,P2 value : [47.17 62.81 64.170006] +INFO - Key ArR2 : ArR2,AQP1,P2 value : [36.93 54.980003 62.350002] +INFO - The value associated at the key ArR1-ArR2,AQP1,P2 is 13.018404 +INFO - Key ArR1 : ArR1,AQP1,P3 value : [55.460007 44.86 63.870003] +INFO - Key ArR2 : ArR2,AQP1,P3 value : [62.88 34.670002 61.580006] +INFO - The value associated at the key ArR1-ArR2,AQP1,P3 is 12.811576 +INFO - Key ArR1 : ArR1,AQP1,P4 value : [65.36 71.1 63.390003] +INFO - Key ArR2 : ArR2,AQP1,P4 value : [57.500004 81.48001 60.670006] +INFO - The value associated at the key ArR1-ArR2,AQP1,P4 is 13.301226 +INFO - Key ArR1 : ArR1,AQP2,P1 value : [ 70.19 53.520004 176.39 ] +INFO - Key ArR2 : ArR2,AQP2,P1 value : [ 79.450005 60.980003 174.10002 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P1 is 12.109633 +INFO - Key ArR1 : ArR1,AQP2,P2 value : [ 43.760002 63.100006 176.34001 ] +INFO - Key ArR2 : ArR2,AQP2,P2 value : [ 34.100002 55.06 173.68 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P2 is 12.846516 +INFO - Key ArR1 : ArR1,AQP2,P3 value : [ 51.920006 44.87 175.87 ] +INFO - Key ArR2 : ArR2,AQP2,P3 value : [ 60.930004 34.54 173.81 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P3 is 13.861188 +INFO - Key ArR1 : ArR1,AQP2,P4 value : [ 62.320004 71.48 176.29001 ] +INFO - Key ArR2 : ArR2,AQP2,P4 value : [ 53.630005 81.76001 173.51001 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P4 is 13.744926 +INFO - The dictionary contains {'ArR1-ArR2,AQP1,P1': 13.618791, 'ArR1-ArR2,AQP1,P2': 13.018404, 'ArR1-ArR2,AQP1,P3': 12.811576, 'ArR1-ArR2,AQP1,P4': 13.301226, 'ArR1-ArR2,AQP2,P1': 12.109633, 'ArR1-ArR2,AQP2,P2': 12.846516, 'ArR1-ArR2,AQP2,P3': 13.861188, 'ArR1-ArR2,AQP2,P4': 13.744926} +INFO - Frame 7 +INFO - < Timestep 7 with unit cell dimensions [115.571434 115.571434 225.80858 90. 90. 90. ] > +INFO - +Function runForOneFrame +INFO - The first input parameter is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The second input parameter is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The third input parameter is +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The input universe is +INFO - The selected pattern is : (resname HSD or resname LEU or resname ALA or resname THR) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 + 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 + 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 + 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 + 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 + 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 + 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 + 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 + 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 + 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 + 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 + 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 + 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 + 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 + 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 + 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 + 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 + 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 + 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 + 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 + 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 + 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 + 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 + 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 + 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 + 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 + 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 + 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 + 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 + 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 + 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 + 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 + 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 + 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 + 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 + 269 270] +INFO - The list containing all the residue names associated with the pattern is : ['ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' + 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' + 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' + 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' + 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' + 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' + 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' + 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' + 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' + 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' + 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' + 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' + 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' + 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' + 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' + 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' + 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' + 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' + 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' + 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' + 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' + 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' + 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' + 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' + 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' + 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' + 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' + 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' + 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' + 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270] +INFO - The length of the protomer 1 is 79 residues +INFO - The length of the protomer 2 is 79 residues +INFO - The length of the protomer 3 is 79 residues +INFO - The length of the protomer 4 is 79 residues +INFO - The length of the protomer 5 is 79 residues +INFO - The length of the protomer 6 is 79 residues +INFO - The length of the protomer 7 is 79 residues +INFO - The length of the protomer 8 is 79 residues +INFO - +Function create_config_file +INFO - The input list is [79, 79, 79, 79, 79, 79, 79, 79] +INFO - AQP1,P1 starts at index 0 and finish at index 78 +INFO - AQP1,P2 starts at index 78 and finish at index 157 +INFO - AQP1,P3 starts at index 157 and finish at index 236 +INFO - AQP1,P4 starts at index 236 and finish at index 315 +INFO - AQP2,P1 starts at index 315 and finish at index 394 +INFO - AQP2,P2 starts at index 394 and finish at index 473 +INFO - AQP2,P3 starts at index 473 and finish at index 552 +INFO - AQP2,P4 starts at index 552 and finish at index 631 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The fourth input argument is ArR1 +INFO - The fourth input argument is +INFO - The pattern re.compile('HSDLEUALATHR') is searched in ALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [56] +INFO - The final index list is [56] +INFO - The key of dictionary is AQP1,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P1 +INFO - The value associated at the key AQP1,P1,HSD,208 is ['HSD', 208, array([73.26 , 52.980003, 63.800003], dtype=float32), 'ArR1,AQP1,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [135] +INFO - The final index list is [135] +INFO - The key of dictionary is AQP1,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P2 +INFO - The value associated at the key AQP1,P2,HSD,208 is ['HSD', 208, array([47.640003, 62.61 , 64.18 ], dtype=float32), 'ArR1,AQP1,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [214] +INFO - The final index list is [214] +INFO - The key of dictionary is AQP1,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P3 +INFO - The value associated at the key AQP1,P3,HSD,208 is ['HSD', 208, array([55.18 , 44.940002, 64.12 ], dtype=float32), 'ArR1,AQP1,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [293] +INFO - The final index list is [293] +INFO - The key of dictionary is AQP1,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P4 +INFO - The value associated at the key AQP1,P4,HSD,208 is ['HSD', 208, array([65.18 , 71.3 , 63.460003], dtype=float32), 'ArR1,AQP1,P4'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [372] +INFO - The final index list is [372] +INFO - The key of dictionary is AQP2,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P1 +INFO - The value associated at the key AQP2,P1,HSD,208 is ['HSD', 208, array([ 70.12 , 53.600002, 176.74002 ], dtype=float32), 'ArR1,AQP2,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [451] +INFO - The final index list is [451] +INFO - The key of dictionary is AQP2,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P2 +INFO - The value associated at the key AQP2,P2,HSD,208 is ['HSD', 208, array([ 43.800003, 63.14 , 176.76001 ], dtype=float32), 'ArR1,AQP2,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [530] +INFO - The final index list is [530] +INFO - The key of dictionary is AQP2,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P3 +INFO - The value associated at the key AQP2,P3,HSD,208 is ['HSD', 208, array([ 51.780006, 45.010002, 176.24 ], dtype=float32), 'ArR1,AQP2,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [609] +INFO - The final index list is [609] +INFO - The key of dictionary is AQP2,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P4 +INFO - The value associated at the key AQP2,P4,HSD,208 is ['HSD', 208, array([ 61.980003, 71.8 , 176.79001 ], dtype=float32), 'ArR1,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,HSD,208': ['HSD', 208, array([73.26 , 52.980003, 63.800003], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([47.640003, 62.61 , 64.18 ], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([55.18 , 44.940002, 64.12 ], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([65.18 , 71.3 , 63.460003], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 70.12 , 53.600002, 176.74002 ], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 43.800003, 63.14 , 176.76001 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 51.780006, 45.010002, 176.24 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 61.980003, 71.8 , 176.79001 ], dtype=float32), 'ArR1,AQP2,P4']} +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The input universe is +INFO - The selected pattern is : (resname ARG or resname SER or resname PHE or resname GLY) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 92 + 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 156 + 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 224 + 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 49 + 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 116 + 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 185 + 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 265 + 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 + 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 + 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 + 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 + 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 + 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 + 224 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 + 81 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 + 148 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 + 218 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 + 43 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 + 113 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 + 179 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 + 263 265] +INFO - The list containing all the residue names associated with the pattern is : ['PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' + 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' + 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' + 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' + 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' + 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' + 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' + 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' + 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'PHE' + 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' + 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' + 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' + 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' + 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' + 'GLY' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' + 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' + 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' + 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' + 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' + 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' + 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' + 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' + 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' + 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' + 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' + 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' + 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' + 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' + 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265] +INFO - The length of the protomer 1 is 64 residues +INFO - The length of the protomer 2 is 64 residues +INFO - The length of the protomer 3 is 63 residues +INFO - The length of the protomer 4 is 62 residues +INFO - The length of the protomer 5 is 64 residues +INFO - The length of the protomer 6 is 64 residues +INFO - The length of the protomer 7 is 63 residues +INFO - The length of the protomer 8 is 62 residues +INFO - +Function create_config_file +INFO - The input list is [64, 64, 63, 62, 64, 64, 63, 62] +INFO - AQP1,P1 starts at index 0 and finish at index 63 +INFO - AQP1,P2 starts at index 63 and finish at index 127 +INFO - AQP1,P3 starts at index 127 and finish at index 190 +INFO - AQP1,P4 starts at index 190 and finish at index 252 +INFO - AQP2,P1 starts at index 252 and finish at index 316 +INFO - AQP2,P2 starts at index 316 and finish at index 380 +INFO - AQP2,P3 starts at index 380 and finish at index 443 +INFO - AQP2,P4 starts at index 443 and finish at index 505 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The fourth input argument is ArR2 +INFO - The fourth input argument is +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in PHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [52] +INFO - The final index list is [52] +INFO - The key of dictionary is AQP1,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P1 +INFO - The value associated at the key AQP1,P1,ARG,223 is ['ARG', 223, array([83.600006, 61.390003, 60.800003], dtype=float32), 'ArR2,AQP1,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [116] +INFO - The final index list is [116] +INFO - The key of dictionary is AQP1,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P2 +INFO - The value associated at the key AQP1,P2,ARG,223 is ['ARG', 223, array([37.68 , 54.73 , 63.100006], dtype=float32), 'ArR2,AQP1,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [180] +INFO - The final index list is [180] +INFO - The key of dictionary is AQP1,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P3 +INFO - The value associated at the key AQP1,P3,ARG,223 is ['ARG', 223, array([63.820004, 34.690002, 62.08 ], dtype=float32), 'ArR2,AQP1,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [243] +INFO - The final index list is [243] +INFO - The key of dictionary is AQP1,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P4 +INFO - The value associated at the key AQP1,P4,ARG,223 is ['ARG', 223, array([57.010002, 81.79001 , 60.880005], dtype=float32), 'ArR2,AQP1,P4'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [305] +INFO - The final index list is [305] +INFO - The key of dictionary is AQP2,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P1 +INFO - The value associated at the key AQP2,P1,ARG,223 is ['ARG', 223, array([ 80.490005, 61.760002, 174.34 ], dtype=float32), 'ArR2,AQP2,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [369] +INFO - The final index list is [369] +INFO - The key of dictionary is AQP2,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P2 +INFO - The value associated at the key AQP2,P2,ARG,223 is ['ARG', 223, array([ 33.63 , 55.200005, 174.06 ], dtype=float32), 'ArR2,AQP2,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [433] +INFO - The final index list is [433] +INFO - The key of dictionary is AQP2,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P3 +INFO - The value associated at the key AQP2,P3,ARG,223 is ['ARG', 223, array([ 60.760002, 35.22 , 174.65 ], dtype=float32), 'ArR2,AQP2,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [496] +INFO - The final index list is [496] +INFO - The key of dictionary is AQP2,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P4 +INFO - The value associated at the key AQP2,P4,ARG,223 is ['ARG', 223, array([ 53.290005, 81.69 , 175.05002 ], dtype=float32), 'ArR2,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,ARG,223': ['ARG', 223, array([83.600006, 61.390003, 60.800003], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([37.68 , 54.73 , 63.100006], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([63.820004, 34.690002, 62.08 ], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([57.010002, 81.79001 , 60.880005], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 80.490005, 61.760002, 174.34 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 33.63 , 55.200005, 174.06 ], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 60.760002, 35.22 , 174.65 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 53.290005, 81.69 , 175.05002 ], dtype=float32), 'ArR2,AQP2,P4']} +INFO - +Function search_resid_positions +INFO - The input dictionary is {'AQP1,P1,HSD,208': ['HSD', 208, array([73.26 , 52.980003, 63.800003], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([47.640003, 62.61 , 64.18 ], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([55.18 , 44.940002, 64.12 ], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([65.18 , 71.3 , 63.460003], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 70.12 , 53.600002, 176.74002 ], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 43.800003, 63.14 , 176.76001 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 51.780006, 45.010002, 176.24 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 61.980003, 71.8 , 176.79001 ], dtype=float32), 'ArR1,AQP2,P4'], 'AQP1,P1,ARG,223': ['ARG', 223, array([83.600006, 61.390003, 60.800003], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([37.68 , 54.73 , 63.100006], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([63.820004, 34.690002, 62.08 ], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([57.010002, 81.79001 , 60.880005], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 80.490005, 61.760002, 174.34 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 33.63 , 55.200005, 174.06 ], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 60.760002, 35.22 , 174.65 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 53.290005, 81.69 , 175.05002 ], dtype=float32), 'ArR2,AQP2,P4']} +INFO - The input universe is +INFO - The dictionary contains {'ArR1,AQP1,P1': array([73.26 , 52.980003, 63.800003], dtype=float32), 'ArR2,AQP1,P1': array([83.600006, 61.390003, 60.800003], dtype=float32), 'ArR1,AQP1,P2': array([47.640003, 62.61 , 64.18 ], dtype=float32), 'ArR2,AQP1,P2': array([37.68 , 54.73 , 63.100006], dtype=float32), 'ArR1,AQP1,P3': array([55.18 , 44.940002, 64.12 ], dtype=float32), 'ArR2,AQP1,P3': array([63.820004, 34.690002, 62.08 ], dtype=float32), 'ArR1,AQP1,P4': array([65.18 , 71.3 , 63.460003], dtype=float32), 'ArR2,AQP1,P4': array([57.010002, 81.79001 , 60.880005], dtype=float32), 'ArR1,AQP2,P1': array([ 70.12 , 53.600002, 176.74002 ], dtype=float32), 'ArR2,AQP2,P1': array([ 80.490005, 61.760002, 174.34 ], dtype=float32), 'ArR1,AQP2,P2': array([ 43.800003, 63.14 , 176.76001 ], dtype=float32), 'ArR2,AQP2,P2': array([ 33.63 , 55.200005, 174.06 ], dtype=float32), 'ArR1,AQP2,P3': array([ 51.780006, 45.010002, 176.24 ], dtype=float32), 'ArR2,AQP2,P3': array([ 60.760002, 35.22 , 174.65 ], dtype=float32), 'ArR1,AQP2,P4': array([ 61.980003, 71.8 , 176.79001 ], dtype=float32), 'ArR2,AQP2,P4': array([ 53.290005, 81.69 , 175.05002 ], dtype=float32)} +INFO - +Function calculate_euclidean_distance +INFO - The input dictionary is {'ArR1,AQP1,P1': array([73.26 , 52.980003, 63.800003], dtype=float32), 'ArR2,AQP1,P1': array([83.600006, 61.390003, 60.800003], dtype=float32), 'ArR1,AQP1,P2': array([47.640003, 62.61 , 64.18 ], dtype=float32), 'ArR2,AQP1,P2': array([37.68 , 54.73 , 63.100006], dtype=float32), 'ArR1,AQP1,P3': array([55.18 , 44.940002, 64.12 ], dtype=float32), 'ArR2,AQP1,P3': array([63.820004, 34.690002, 62.08 ], dtype=float32), 'ArR1,AQP1,P4': array([65.18 , 71.3 , 63.460003], dtype=float32), 'ArR2,AQP1,P4': array([57.010002, 81.79001 , 60.880005], dtype=float32), 'ArR1,AQP2,P1': array([ 70.12 , 53.600002, 176.74002 ], dtype=float32), 'ArR2,AQP2,P1': array([ 80.490005, 61.760002, 174.34 ], dtype=float32), 'ArR1,AQP2,P2': array([ 43.800003, 63.14 , 176.76001 ], dtype=float32), 'ArR2,AQP2,P2': array([ 33.63 , 55.200005, 174.06 ], dtype=float32), 'ArR1,AQP2,P3': array([ 51.780006, 45.010002, 176.24 ], dtype=float32), 'ArR2,AQP2,P3': array([ 60.760002, 35.22 , 174.65 ], dtype=float32), 'ArR1,AQP2,P4': array([ 61.980003, 71.8 , 176.79001 ], dtype=float32), 'ArR2,AQP2,P4': array([ 53.290005, 81.69 , 175.05002 ], dtype=float32)} +INFO - The distance will be calculated betweenArR-ArR +INFO - Key ArR1 : ArR1,AQP1,P1 value : [73.26 52.980003 63.800003] +INFO - Key ArR2 : ArR2,AQP1,P1 value : [83.600006 61.390003 60.800003] +INFO - The value associated at the key ArR1-ArR2,AQP1,P1 is 13.661763 +INFO - Key ArR1 : ArR1,AQP1,P2 value : [47.640003 62.61 64.18 ] +INFO - Key ArR2 : ArR2,AQP1,P2 value : [37.68 54.73 63.100006] +INFO - The value associated at the key ArR1-ArR2,AQP1,P2 is 12.746077 +INFO - Key ArR1 : ArR1,AQP1,P3 value : [55.18 44.940002 64.12 ] +INFO - Key ArR2 : ArR2,AQP1,P3 value : [63.820004 34.690002 62.08 ] +INFO - The value associated at the key ArR1-ArR2,AQP1,P3 is 13.560006 +INFO - Key ArR1 : ArR1,AQP1,P4 value : [65.18 71.3 63.460003] +INFO - Key ArR2 : ArR2,AQP1,P4 value : [57.010002 81.79001 60.880005] +INFO - The value associated at the key ArR1-ArR2,AQP1,P4 is 13.544205 +INFO - Key ArR1 : ArR1,AQP2,P1 value : [ 70.12 53.600002 176.74002 ] +INFO - Key ArR2 : ArR2,AQP2,P1 value : [ 80.490005 61.760002 174.34 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P1 is 13.412035 +INFO - Key ArR1 : ArR1,AQP2,P2 value : [ 43.800003 63.14 176.76001 ] +INFO - Key ArR2 : ArR2,AQP2,P2 value : [ 33.63 55.200005 174.06 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P2 is 13.181902 +INFO - Key ArR1 : ArR1,AQP2,P3 value : [ 51.780006 45.010002 176.24 ] +INFO - Key ArR2 : ArR2,AQP2,P3 value : [ 60.760002 35.22 174.65 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P3 is 13.379558 +INFO - Key ArR1 : ArR1,AQP2,P4 value : [ 61.980003 71.8 176.79001 ] +INFO - Key ArR2 : ArR2,AQP2,P4 value : [ 53.290005 81.69 175.05002 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P4 is 13.2799 +INFO - The dictionary contains {'ArR1-ArR2,AQP1,P1': 13.661763, 'ArR1-ArR2,AQP1,P2': 12.746077, 'ArR1-ArR2,AQP1,P3': 13.560006, 'ArR1-ArR2,AQP1,P4': 13.544205, 'ArR1-ArR2,AQP2,P1': 13.412035, 'ArR1-ArR2,AQP2,P2': 13.181902, 'ArR1-ArR2,AQP2,P3': 13.379558, 'ArR1-ArR2,AQP2,P4': 13.2799} +INFO - Frame 8 +INFO - < Timestep 8 with unit cell dimensions [115.68408 115.68408 225.56488 90. 90. 90. ] > +INFO - +Function runForOneFrame +INFO - The first input parameter is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The second input parameter is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The third input parameter is +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The input universe is +INFO - The selected pattern is : (resname HSD or resname LEU or resname ALA or resname THR) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 + 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 + 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 + 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 + 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 + 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 + 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 + 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 + 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 + 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 + 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 + 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 + 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 + 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 + 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 + 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 + 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 + 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 + 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 + 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 + 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 + 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 + 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 + 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 + 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 + 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 + 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 + 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 + 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 + 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 + 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 + 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 + 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 + 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 + 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 + 269 270] +INFO - The list containing all the residue names associated with the pattern is : ['ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' + 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' + 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' + 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' + 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' + 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' + 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' + 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' + 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' + 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' + 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' + 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' + 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' + 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' + 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' + 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' + 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' + 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' + 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' + 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' + 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' + 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' + 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' + 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' + 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' + 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' + 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' + 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' + 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' + 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270] +INFO - The length of the protomer 1 is 79 residues +INFO - The length of the protomer 2 is 79 residues +INFO - The length of the protomer 3 is 79 residues +INFO - The length of the protomer 4 is 79 residues +INFO - The length of the protomer 5 is 79 residues +INFO - The length of the protomer 6 is 79 residues +INFO - The length of the protomer 7 is 79 residues +INFO - The length of the protomer 8 is 79 residues +INFO - +Function create_config_file +INFO - The input list is [79, 79, 79, 79, 79, 79, 79, 79] +INFO - AQP1,P1 starts at index 0 and finish at index 78 +INFO - AQP1,P2 starts at index 78 and finish at index 157 +INFO - AQP1,P3 starts at index 157 and finish at index 236 +INFO - AQP1,P4 starts at index 236 and finish at index 315 +INFO - AQP2,P1 starts at index 315 and finish at index 394 +INFO - AQP2,P2 starts at index 394 and finish at index 473 +INFO - AQP2,P3 starts at index 473 and finish at index 552 +INFO - AQP2,P4 starts at index 552 and finish at index 631 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The fourth input argument is ArR1 +INFO - The fourth input argument is +INFO - The pattern re.compile('HSDLEUALATHR') is searched in ALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [56] +INFO - The final index list is [56] +INFO - The key of dictionary is AQP1,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P1 +INFO - The value associated at the key AQP1,P1,HSD,208 is ['HSD', 208, array([73.15001 , 52.780003, 63.960003], dtype=float32), 'ArR1,AQP1,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [135] +INFO - The final index list is [135] +INFO - The key of dictionary is AQP1,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P2 +INFO - The value associated at the key AQP1,P2,HSD,208 is ['HSD', 208, array([47.36, 62.93, 63.83], dtype=float32), 'ArR1,AQP1,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [214] +INFO - The final index list is [214] +INFO - The key of dictionary is AQP1,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P3 +INFO - The value associated at the key AQP1,P3,HSD,208 is ['HSD', 208, array([54.840004, 44.83 , 63.710003], dtype=float32), 'ArR1,AQP1,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [293] +INFO - The final index list is [293] +INFO - The key of dictionary is AQP1,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P4 +INFO - The value associated at the key AQP1,P4,HSD,208 is ['HSD', 208, array([65.31 , 71.39001 , 63.170006], dtype=float32), 'ArR1,AQP1,P4'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [372] +INFO - The final index list is [372] +INFO - The key of dictionary is AQP2,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P1 +INFO - The value associated at the key AQP2,P1,HSD,208 is ['HSD', 208, array([ 69.94 , 53.58 , 176.64001], dtype=float32), 'ArR1,AQP2,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [451] +INFO - The final index list is [451] +INFO - The key of dictionary is AQP2,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P2 +INFO - The value associated at the key AQP2,P2,HSD,208 is ['HSD', 208, array([ 44.08 , 63.190002, 176.42 ], dtype=float32), 'ArR1,AQP2,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [530] +INFO - The final index list is [530] +INFO - The key of dictionary is AQP2,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P3 +INFO - The value associated at the key AQP2,P3,HSD,208 is ['HSD', 208, array([ 52.210003, 44.86 , 176.17001 ], dtype=float32), 'ArR1,AQP2,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [609] +INFO - The final index list is [609] +INFO - The key of dictionary is AQP2,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P4 +INFO - The value associated at the key AQP2,P4,HSD,208 is ['HSD', 208, array([ 62.110004, 71.23 , 176.37001 ], dtype=float32), 'ArR1,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,HSD,208': ['HSD', 208, array([73.15001 , 52.780003, 63.960003], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([47.36, 62.93, 63.83], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([54.840004, 44.83 , 63.710003], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([65.31 , 71.39001 , 63.170006], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 69.94 , 53.58 , 176.64001], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 44.08 , 63.190002, 176.42 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.210003, 44.86 , 176.17001 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.110004, 71.23 , 176.37001 ], dtype=float32), 'ArR1,AQP2,P4']} +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The input universe is +INFO - The selected pattern is : (resname ARG or resname SER or resname PHE or resname GLY) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 92 + 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 156 + 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 224 + 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 49 + 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 116 + 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 185 + 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 265 + 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 + 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 + 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 + 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 + 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 + 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 + 224 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 + 81 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 + 148 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 + 218 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 + 43 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 + 113 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 + 179 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 + 263 265] +INFO - The list containing all the residue names associated with the pattern is : ['PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' + 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' + 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' + 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' + 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' + 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' + 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' + 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' + 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'PHE' + 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' + 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' + 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' + 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' + 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' + 'GLY' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' + 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' + 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' + 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' + 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' + 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' + 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' + 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' + 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' + 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' + 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' + 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' + 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' + 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' + 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265] +INFO - The length of the protomer 1 is 64 residues +INFO - The length of the protomer 2 is 64 residues +INFO - The length of the protomer 3 is 63 residues +INFO - The length of the protomer 4 is 62 residues +INFO - The length of the protomer 5 is 64 residues +INFO - The length of the protomer 6 is 64 residues +INFO - The length of the protomer 7 is 63 residues +INFO - The length of the protomer 8 is 62 residues +INFO - +Function create_config_file +INFO - The input list is [64, 64, 63, 62, 64, 64, 63, 62] +INFO - AQP1,P1 starts at index 0 and finish at index 63 +INFO - AQP1,P2 starts at index 63 and finish at index 127 +INFO - AQP1,P3 starts at index 127 and finish at index 190 +INFO - AQP1,P4 starts at index 190 and finish at index 252 +INFO - AQP2,P1 starts at index 252 and finish at index 316 +INFO - AQP2,P2 starts at index 316 and finish at index 380 +INFO - AQP2,P3 starts at index 380 and finish at index 443 +INFO - AQP2,P4 starts at index 443 and finish at index 505 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The fourth input argument is ArR2 +INFO - The fourth input argument is +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in PHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [52] +INFO - The final index list is [52] +INFO - The key of dictionary is AQP1,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P1 +INFO - The value associated at the key AQP1,P1,ARG,223 is ['ARG', 223, array([83.740005, 61.260002, 60.740005], dtype=float32), 'ArR2,AQP1,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [116] +INFO - The final index list is [116] +INFO - The key of dictionary is AQP1,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P2 +INFO - The value associated at the key AQP1,P2,ARG,223 is ['ARG', 223, array([36.99, 54.72, 61.96], dtype=float32), 'ArR2,AQP1,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [180] +INFO - The final index list is [180] +INFO - The key of dictionary is AQP1,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P3 +INFO - The value associated at the key AQP1,P3,ARG,223 is ['ARG', 223, array([63.020004, 35.190002, 61.510006], dtype=float32), 'ArR2,AQP1,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [243] +INFO - The final index list is [243] +INFO - The key of dictionary is AQP1,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P4 +INFO - The value associated at the key AQP1,P4,ARG,223 is ['ARG', 223, array([57.08 , 81.72 , 60.810005], dtype=float32), 'ArR2,AQP1,P4'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [305] +INFO - The final index list is [305] +INFO - The key of dictionary is AQP2,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P1 +INFO - The value associated at the key AQP2,P1,ARG,223 is ['ARG', 223, array([ 80.04001 , 62.170006, 173.84001 ], dtype=float32), 'ArR2,AQP2,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [369] +INFO - The final index list is [369] +INFO - The key of dictionary is AQP2,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P2 +INFO - The value associated at the key AQP2,P2,ARG,223 is ['ARG', 223, array([ 33.800003, 55.000004, 174.18001 ], dtype=float32), 'ArR2,AQP2,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [433] +INFO - The final index list is [433] +INFO - The key of dictionary is AQP2,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P3 +INFO - The value associated at the key AQP2,P3,ARG,223 is ['ARG', 223, array([ 60.71 , 34.760002, 174.25002 ], dtype=float32), 'ArR2,AQP2,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [496] +INFO - The final index list is [496] +INFO - The key of dictionary is AQP2,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P4 +INFO - The value associated at the key AQP2,P4,ARG,223 is ['ARG', 223, array([ 53.93, 81.47, 174.05], dtype=float32), 'ArR2,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,ARG,223': ['ARG', 223, array([83.740005, 61.260002, 60.740005], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([36.99, 54.72, 61.96], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([63.020004, 35.190002, 61.510006], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([57.08 , 81.72 , 60.810005], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 80.04001 , 62.170006, 173.84001 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 33.800003, 55.000004, 174.18001 ], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 60.71 , 34.760002, 174.25002 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 53.93, 81.47, 174.05], dtype=float32), 'ArR2,AQP2,P4']} +INFO - +Function search_resid_positions +INFO - The input dictionary is {'AQP1,P1,HSD,208': ['HSD', 208, array([73.15001 , 52.780003, 63.960003], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([47.36, 62.93, 63.83], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([54.840004, 44.83 , 63.710003], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([65.31 , 71.39001 , 63.170006], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 69.94 , 53.58 , 176.64001], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 44.08 , 63.190002, 176.42 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.210003, 44.86 , 176.17001 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.110004, 71.23 , 176.37001 ], dtype=float32), 'ArR1,AQP2,P4'], 'AQP1,P1,ARG,223': ['ARG', 223, array([83.740005, 61.260002, 60.740005], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([36.99, 54.72, 61.96], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([63.020004, 35.190002, 61.510006], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([57.08 , 81.72 , 60.810005], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 80.04001 , 62.170006, 173.84001 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 33.800003, 55.000004, 174.18001 ], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 60.71 , 34.760002, 174.25002 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 53.93, 81.47, 174.05], dtype=float32), 'ArR2,AQP2,P4']} +INFO - The input universe is +INFO - The dictionary contains {'ArR1,AQP1,P1': array([73.15001 , 52.780003, 63.960003], dtype=float32), 'ArR2,AQP1,P1': array([83.740005, 61.260002, 60.740005], dtype=float32), 'ArR1,AQP1,P2': array([47.36, 62.93, 63.83], dtype=float32), 'ArR2,AQP1,P2': array([36.99, 54.72, 61.96], dtype=float32), 'ArR1,AQP1,P3': array([54.840004, 44.83 , 63.710003], dtype=float32), 'ArR2,AQP1,P3': array([63.020004, 35.190002, 61.510006], dtype=float32), 'ArR1,AQP1,P4': array([65.31 , 71.39001 , 63.170006], dtype=float32), 'ArR2,AQP1,P4': array([57.08 , 81.72 , 60.810005], dtype=float32), 'ArR1,AQP2,P1': array([ 69.94 , 53.58 , 176.64001], dtype=float32), 'ArR2,AQP2,P1': array([ 80.04001 , 62.170006, 173.84001 ], dtype=float32), 'ArR1,AQP2,P2': array([ 44.08 , 63.190002, 176.42 ], dtype=float32), 'ArR2,AQP2,P2': array([ 33.800003, 55.000004, 174.18001 ], dtype=float32), 'ArR1,AQP2,P3': array([ 52.210003, 44.86 , 176.17001 ], dtype=float32), 'ArR2,AQP2,P3': array([ 60.71 , 34.760002, 174.25002 ], dtype=float32), 'ArR1,AQP2,P4': array([ 62.110004, 71.23 , 176.37001 ], dtype=float32), 'ArR2,AQP2,P4': array([ 53.93, 81.47, 174.05], dtype=float32)} +INFO - +Function calculate_euclidean_distance +INFO - The input dictionary is {'ArR1,AQP1,P1': array([73.15001 , 52.780003, 63.960003], dtype=float32), 'ArR2,AQP1,P1': array([83.740005, 61.260002, 60.740005], dtype=float32), 'ArR1,AQP1,P2': array([47.36, 62.93, 63.83], dtype=float32), 'ArR2,AQP1,P2': array([36.99, 54.72, 61.96], dtype=float32), 'ArR1,AQP1,P3': array([54.840004, 44.83 , 63.710003], dtype=float32), 'ArR2,AQP1,P3': array([63.020004, 35.190002, 61.510006], dtype=float32), 'ArR1,AQP1,P4': array([65.31 , 71.39001 , 63.170006], dtype=float32), 'ArR2,AQP1,P4': array([57.08 , 81.72 , 60.810005], dtype=float32), 'ArR1,AQP2,P1': array([ 69.94 , 53.58 , 176.64001], dtype=float32), 'ArR2,AQP2,P1': array([ 80.04001 , 62.170006, 173.84001 ], dtype=float32), 'ArR1,AQP2,P2': array([ 44.08 , 63.190002, 176.42 ], dtype=float32), 'ArR2,AQP2,P2': array([ 33.800003, 55.000004, 174.18001 ], dtype=float32), 'ArR1,AQP2,P3': array([ 52.210003, 44.86 , 176.17001 ], dtype=float32), 'ArR2,AQP2,P3': array([ 60.71 , 34.760002, 174.25002 ], dtype=float32), 'ArR1,AQP2,P4': array([ 62.110004, 71.23 , 176.37001 ], dtype=float32), 'ArR2,AQP2,P4': array([ 53.93, 81.47, 174.05], dtype=float32)} +INFO - The distance will be calculated betweenArR-ArR +INFO - Key ArR1 : ArR1,AQP1,P1 value : [73.15001 52.780003 63.960003] +INFO - Key ArR2 : ArR2,AQP1,P1 value : [83.740005 61.260002 60.740005] +INFO - The value associated at the key ArR1-ArR2,AQP1,P1 is 13.943701 +INFO - Key ArR1 : ArR1,AQP1,P2 value : [47.36 62.93 63.83] +INFO - Key ArR2 : ArR2,AQP1,P2 value : [36.99 54.72 61.96] +INFO - The value associated at the key ArR1-ArR2,AQP1,P2 is 13.358065 +INFO - Key ArR1 : ArR1,AQP1,P3 value : [54.840004 44.83 63.710003] +INFO - Key ArR2 : ArR2,AQP1,P3 value : [63.020004 35.190002 61.510006] +INFO - The value associated at the key ArR1-ArR2,AQP1,P3 is 12.832848 +INFO - Key ArR1 : ArR1,AQP1,P4 value : [65.31 71.39001 63.170006] +INFO - Key ArR2 : ArR2,AQP1,P4 value : [57.08 81.72 60.810005] +INFO - The value associated at the key ArR1-ArR2,AQP1,P4 is 13.416825 +INFO - Key ArR1 : ArR1,AQP2,P1 value : [ 69.94 53.58 176.64001] +INFO - Key ArR2 : ArR2,AQP2,P1 value : [ 80.04001 62.170006 173.84001 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P1 is 13.551321 +INFO - Key ArR1 : ArR1,AQP2,P2 value : [ 44.08 63.190002 176.42 ] +INFO - Key ArR2 : ArR2,AQP2,P2 value : [ 33.800003 55.000004 174.18001 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P2 is 13.3331175 +INFO - Key ArR1 : ArR1,AQP2,P3 value : [ 52.210003 44.86 176.17001 ] +INFO - Key ArR2 : ArR2,AQP2,P3 value : [ 60.71 34.760002 174.25002 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P3 is 13.339651 +INFO - Key ArR1 : ArR1,AQP2,P4 value : [ 62.110004 71.23 176.37001 ] +INFO - Key ArR2 : ArR2,AQP2,P4 value : [ 53.93 81.47 174.05] +INFO - The value associated at the key ArR1-ArR2,AQP2,P4 is 13.309863 +INFO - The dictionary contains {'ArR1-ArR2,AQP1,P1': 13.943701, 'ArR1-ArR2,AQP1,P2': 13.358065, 'ArR1-ArR2,AQP1,P3': 12.832848, 'ArR1-ArR2,AQP1,P4': 13.416825, 'ArR1-ArR2,AQP2,P1': 13.551321, 'ArR1-ArR2,AQP2,P2': 13.3331175, 'ArR1-ArR2,AQP2,P3': 13.339651, 'ArR1-ArR2,AQP2,P4': 13.309863} +INFO - Frame 9 +INFO - < Timestep 9 with unit cell dimensions [115.729866 115.729866 225.2261 90. 90. 90. ] > +INFO - +Function runForOneFrame +INFO - The first input parameter is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The second input parameter is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The third input parameter is +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The input universe is +INFO - The selected pattern is : (resname HSD or resname LEU or resname ALA or resname THR) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 + 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 + 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 + 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 + 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 + 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 + 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 + 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 + 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 + 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 + 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 + 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 + 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 + 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 + 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 + 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 + 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 + 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 + 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 + 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 + 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 + 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 + 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 + 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 + 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 + 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 + 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 + 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 + 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 + 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 + 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 + 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 + 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 + 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 + 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 + 269 270] +INFO - The list containing all the residue names associated with the pattern is : ['ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' + 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' + 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' + 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' + 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' + 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' + 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' + 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' + 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' + 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' + 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' + 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' + 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' + 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' + 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' + 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' + 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' + 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' + 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' + 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' + 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' + 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' + 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' + 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' + 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' + 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' + 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' + 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' + 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' + 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270] +INFO - The length of the protomer 1 is 79 residues +INFO - The length of the protomer 2 is 79 residues +INFO - The length of the protomer 3 is 79 residues +INFO - The length of the protomer 4 is 79 residues +INFO - The length of the protomer 5 is 79 residues +INFO - The length of the protomer 6 is 79 residues +INFO - The length of the protomer 7 is 79 residues +INFO - The length of the protomer 8 is 79 residues +INFO - +Function create_config_file +INFO - The input list is [79, 79, 79, 79, 79, 79, 79, 79] +INFO - AQP1,P1 starts at index 0 and finish at index 78 +INFO - AQP1,P2 starts at index 78 and finish at index 157 +INFO - AQP1,P3 starts at index 157 and finish at index 236 +INFO - AQP1,P4 starts at index 236 and finish at index 315 +INFO - AQP2,P1 starts at index 315 and finish at index 394 +INFO - AQP2,P2 starts at index 394 and finish at index 473 +INFO - AQP2,P3 starts at index 473 and finish at index 552 +INFO - AQP2,P4 starts at index 552 and finish at index 631 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The fourth input argument is ArR1 +INFO - The fourth input argument is +INFO - The pattern re.compile('HSDLEUALATHR') is searched in ALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [56] +INFO - The final index list is [56] +INFO - The key of dictionary is AQP1,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P1 +INFO - The value associated at the key AQP1,P1,HSD,208 is ['HSD', 208, array([73.51 , 52.340004, 63.700005], dtype=float32), 'ArR1,AQP1,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [135] +INFO - The final index list is [135] +INFO - The key of dictionary is AQP1,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P2 +INFO - The value associated at the key AQP1,P2,HSD,208 is ['HSD', 208, array([46.71 , 62.710003, 63.560005], dtype=float32), 'ArR1,AQP1,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [214] +INFO - The final index list is [214] +INFO - The key of dictionary is AQP1,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P3 +INFO - The value associated at the key AQP1,P3,HSD,208 is ['HSD', 208, array([55.58 , 44.550003, 63.550003], dtype=float32), 'ArR1,AQP1,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [293] +INFO - The final index list is [293] +INFO - The key of dictionary is AQP1,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P4 +INFO - The value associated at the key AQP1,P4,HSD,208 is ['HSD', 208, array([65.43 , 70.740005, 63.320004], dtype=float32), 'ArR1,AQP1,P4'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [372] +INFO - The final index list is [372] +INFO - The key of dictionary is AQP2,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P1 +INFO - The value associated at the key AQP2,P1,HSD,208 is ['HSD', 208, array([ 70.23, 53.06, 176.21], dtype=float32), 'ArR1,AQP2,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [451] +INFO - The final index list is [451] +INFO - The key of dictionary is AQP2,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P2 +INFO - The value associated at the key AQP2,P2,HSD,208 is ['HSD', 208, array([ 44.13 , 62.99 , 176.08002], dtype=float32), 'ArR1,AQP2,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [530] +INFO - The final index list is [530] +INFO - The key of dictionary is AQP2,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P3 +INFO - The value associated at the key AQP2,P3,HSD,208 is ['HSD', 208, array([ 52.070004, 45.100002, 175.84001 ], dtype=float32), 'ArR1,AQP2,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [609] +INFO - The final index list is [609] +INFO - The key of dictionary is AQP2,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P4 +INFO - The value associated at the key AQP2,P4,HSD,208 is ['HSD', 208, array([ 61.89, 71.47, 176.24], dtype=float32), 'ArR1,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,HSD,208': ['HSD', 208, array([73.51 , 52.340004, 63.700005], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([46.71 , 62.710003, 63.560005], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([55.58 , 44.550003, 63.550003], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([65.43 , 70.740005, 63.320004], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 70.23, 53.06, 176.21], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 44.13 , 62.99 , 176.08002], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.070004, 45.100002, 175.84001 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 61.89, 71.47, 176.24], dtype=float32), 'ArR1,AQP2,P4']} +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The input universe is +INFO - The selected pattern is : (resname ARG or resname SER or resname PHE or resname GLY) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 92 + 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 156 + 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 224 + 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 49 + 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 116 + 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 185 + 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 265 + 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 + 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 + 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 + 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 + 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 + 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 + 224 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 + 81 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 + 148 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 + 218 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 + 43 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 + 113 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 + 179 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 + 263 265] +INFO - The list containing all the residue names associated with the pattern is : ['PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' + 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' + 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' + 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' + 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' + 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' + 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' + 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' + 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'PHE' + 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' + 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' + 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' + 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' + 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' + 'GLY' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' + 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' + 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' + 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' + 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' + 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' + 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' + 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' + 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' + 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' + 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' + 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' + 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' + 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' + 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265] +INFO - The length of the protomer 1 is 64 residues +INFO - The length of the protomer 2 is 64 residues +INFO - The length of the protomer 3 is 63 residues +INFO - The length of the protomer 4 is 62 residues +INFO - The length of the protomer 5 is 64 residues +INFO - The length of the protomer 6 is 64 residues +INFO - The length of the protomer 7 is 63 residues +INFO - The length of the protomer 8 is 62 residues +INFO - +Function create_config_file +INFO - The input list is [64, 64, 63, 62, 64, 64, 63, 62] +INFO - AQP1,P1 starts at index 0 and finish at index 63 +INFO - AQP1,P2 starts at index 63 and finish at index 127 +INFO - AQP1,P3 starts at index 127 and finish at index 190 +INFO - AQP1,P4 starts at index 190 and finish at index 252 +INFO - AQP2,P1 starts at index 252 and finish at index 316 +INFO - AQP2,P2 starts at index 316 and finish at index 380 +INFO - AQP2,P3 starts at index 380 and finish at index 443 +INFO - AQP2,P4 starts at index 443 and finish at index 505 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The fourth input argument is ArR2 +INFO - The fourth input argument is +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in PHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [52] +INFO - The final index list is [52] +INFO - The key of dictionary is AQP1,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P1 +INFO - The value associated at the key AQP1,P1,ARG,223 is ['ARG', 223, array([83.520004, 60.58 , 61.200005], dtype=float32), 'ArR2,AQP1,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [116] +INFO - The final index list is [116] +INFO - The key of dictionary is AQP1,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P2 +INFO - The value associated at the key AQP1,P2,ARG,223 is ['ARG', 223, array([37.010002, 54.680004, 62.230003], dtype=float32), 'ArR2,AQP1,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [180] +INFO - The final index list is [180] +INFO - The key of dictionary is AQP1,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P3 +INFO - The value associated at the key AQP1,P3,ARG,223 is ['ARG', 223, array([63.560005, 33.750004, 61.050003], dtype=float32), 'ArR2,AQP1,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [243] +INFO - The final index list is [243] +INFO - The key of dictionary is AQP1,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P4 +INFO - The value associated at the key AQP1,P4,ARG,223 is ['ARG', 223, array([57.190002, 81.090004, 60.91 ], dtype=float32), 'ArR2,AQP1,P4'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [305] +INFO - The final index list is [305] +INFO - The key of dictionary is AQP2,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P1 +INFO - The value associated at the key AQP2,P1,ARG,223 is ['ARG', 223, array([ 79.850006, 61.660004, 174.13 ], dtype=float32), 'ArR2,AQP2,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [369] +INFO - The final index list is [369] +INFO - The key of dictionary is AQP2,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P2 +INFO - The value associated at the key AQP2,P2,ARG,223 is ['ARG', 223, array([ 34. , 54.45, 173.66], dtype=float32), 'ArR2,AQP2,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [433] +INFO - The final index list is [433] +INFO - The key of dictionary is AQP2,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P3 +INFO - The value associated at the key AQP2,P3,ARG,223 is ['ARG', 223, array([ 60.670006, 34.63 , 174.22 ], dtype=float32), 'ArR2,AQP2,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [496] +INFO - The final index list is [496] +INFO - The key of dictionary is AQP2,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P4 +INFO - The value associated at the key AQP2,P4,ARG,223 is ['ARG', 223, array([ 53.750004, 81.850006, 173.68 ], dtype=float32), 'ArR2,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,ARG,223': ['ARG', 223, array([83.520004, 60.58 , 61.200005], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([37.010002, 54.680004, 62.230003], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([63.560005, 33.750004, 61.050003], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([57.190002, 81.090004, 60.91 ], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 79.850006, 61.660004, 174.13 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 34. , 54.45, 173.66], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 60.670006, 34.63 , 174.22 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 53.750004, 81.850006, 173.68 ], dtype=float32), 'ArR2,AQP2,P4']} +INFO - +Function search_resid_positions +INFO - The input dictionary is {'AQP1,P1,HSD,208': ['HSD', 208, array([73.51 , 52.340004, 63.700005], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([46.71 , 62.710003, 63.560005], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([55.58 , 44.550003, 63.550003], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([65.43 , 70.740005, 63.320004], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 70.23, 53.06, 176.21], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 44.13 , 62.99 , 176.08002], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.070004, 45.100002, 175.84001 ], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 61.89, 71.47, 176.24], dtype=float32), 'ArR1,AQP2,P4'], 'AQP1,P1,ARG,223': ['ARG', 223, array([83.520004, 60.58 , 61.200005], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([37.010002, 54.680004, 62.230003], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([63.560005, 33.750004, 61.050003], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([57.190002, 81.090004, 60.91 ], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 79.850006, 61.660004, 174.13 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 34. , 54.45, 173.66], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 60.670006, 34.63 , 174.22 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 53.750004, 81.850006, 173.68 ], dtype=float32), 'ArR2,AQP2,P4']} +INFO - The input universe is +INFO - The dictionary contains {'ArR1,AQP1,P1': array([73.51 , 52.340004, 63.700005], dtype=float32), 'ArR2,AQP1,P1': array([83.520004, 60.58 , 61.200005], dtype=float32), 'ArR1,AQP1,P2': array([46.71 , 62.710003, 63.560005], dtype=float32), 'ArR2,AQP1,P2': array([37.010002, 54.680004, 62.230003], dtype=float32), 'ArR1,AQP1,P3': array([55.58 , 44.550003, 63.550003], dtype=float32), 'ArR2,AQP1,P3': array([63.560005, 33.750004, 61.050003], dtype=float32), 'ArR1,AQP1,P4': array([65.43 , 70.740005, 63.320004], dtype=float32), 'ArR2,AQP1,P4': array([57.190002, 81.090004, 60.91 ], dtype=float32), 'ArR1,AQP2,P1': array([ 70.23, 53.06, 176.21], dtype=float32), 'ArR2,AQP2,P1': array([ 79.850006, 61.660004, 174.13 ], dtype=float32), 'ArR1,AQP2,P2': array([ 44.13 , 62.99 , 176.08002], dtype=float32), 'ArR2,AQP2,P2': array([ 34. , 54.45, 173.66], dtype=float32), 'ArR1,AQP2,P3': array([ 52.070004, 45.100002, 175.84001 ], dtype=float32), 'ArR2,AQP2,P3': array([ 60.670006, 34.63 , 174.22 ], dtype=float32), 'ArR1,AQP2,P4': array([ 61.89, 71.47, 176.24], dtype=float32), 'ArR2,AQP2,P4': array([ 53.750004, 81.850006, 173.68 ], dtype=float32)} +INFO - +Function calculate_euclidean_distance +INFO - The input dictionary is {'ArR1,AQP1,P1': array([73.51 , 52.340004, 63.700005], dtype=float32), 'ArR2,AQP1,P1': array([83.520004, 60.58 , 61.200005], dtype=float32), 'ArR1,AQP1,P2': array([46.71 , 62.710003, 63.560005], dtype=float32), 'ArR2,AQP1,P2': array([37.010002, 54.680004, 62.230003], dtype=float32), 'ArR1,AQP1,P3': array([55.58 , 44.550003, 63.550003], dtype=float32), 'ArR2,AQP1,P3': array([63.560005, 33.750004, 61.050003], dtype=float32), 'ArR1,AQP1,P4': array([65.43 , 70.740005, 63.320004], dtype=float32), 'ArR2,AQP1,P4': array([57.190002, 81.090004, 60.91 ], dtype=float32), 'ArR1,AQP2,P1': array([ 70.23, 53.06, 176.21], dtype=float32), 'ArR2,AQP2,P1': array([ 79.850006, 61.660004, 174.13 ], dtype=float32), 'ArR1,AQP2,P2': array([ 44.13 , 62.99 , 176.08002], dtype=float32), 'ArR2,AQP2,P2': array([ 34. , 54.45, 173.66], dtype=float32), 'ArR1,AQP2,P3': array([ 52.070004, 45.100002, 175.84001 ], dtype=float32), 'ArR2,AQP2,P3': array([ 60.670006, 34.63 , 174.22 ], dtype=float32), 'ArR1,AQP2,P4': array([ 61.89, 71.47, 176.24], dtype=float32), 'ArR2,AQP2,P4': array([ 53.750004, 81.850006, 173.68 ], dtype=float32)} +INFO - The distance will be calculated betweenArR-ArR +INFO - Key ArR1 : ArR1,AQP1,P1 value : [73.51 52.340004 63.700005] +INFO - Key ArR2 : ArR2,AQP1,P1 value : [83.520004 60.58 61.200005] +INFO - The value associated at the key ArR1-ArR2,AQP1,P1 is 13.20408 +INFO - Key ArR1 : ArR1,AQP1,P2 value : [46.71 62.710003 63.560005] +INFO - Key ArR2 : ArR2,AQP1,P2 value : [37.010002 54.680004 62.230003] +INFO - The value associated at the key ArR1-ArR2,AQP1,P2 is 12.662532 +INFO - Key ArR1 : ArR1,AQP1,P3 value : [55.58 44.550003 63.550003] +INFO - Key ArR2 : ArR2,AQP1,P3 value : [63.560005 33.750004 61.050003] +INFO - The value associated at the key ArR1-ArR2,AQP1,P3 is 13.659079 +INFO - Key ArR1 : ArR1,AQP1,P4 value : [65.43 70.740005 63.320004] +INFO - Key ArR2 : ArR2,AQP1,P4 value : [57.190002 81.090004 60.91 ] +INFO - The value associated at the key ArR1-ArR2,AQP1,P4 is 13.447236 +INFO - Key ArR1 : ArR1,AQP2,P1 value : [ 70.23 53.06 176.21] +INFO - Key ArR2 : ArR2,AQP2,P1 value : [ 79.850006 61.660004 174.13 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P1 is 13.07023 +INFO - Key ArR1 : ArR1,AQP2,P2 value : [ 44.13 62.99 176.08002] +INFO - Key ArR2 : ArR2,AQP2,P2 value : [ 34. 54.45 173.66] +INFO - The value associated at the key ArR1-ArR2,AQP2,P2 is 13.468667 +INFO - Key ArR1 : ArR1,AQP2,P3 value : [ 52.070004 45.100002 175.84001 ] +INFO - Key ArR2 : ArR2,AQP2,P3 value : [ 60.670006 34.63 174.22 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P3 is 13.64571 +INFO - Key ArR1 : ArR1,AQP2,P4 value : [ 61.89 71.47 176.24] +INFO - Key ArR2 : ArR2,AQP2,P4 value : [ 53.750004 81.850006 173.68 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P4 is 13.437176 +INFO - The dictionary contains {'ArR1-ArR2,AQP1,P1': 13.20408, 'ArR1-ArR2,AQP1,P2': 12.662532, 'ArR1-ArR2,AQP1,P3': 13.659079, 'ArR1-ArR2,AQP1,P4': 13.447236, 'ArR1-ArR2,AQP2,P1': 13.07023, 'ArR1-ArR2,AQP2,P2': 13.468667, 'ArR1-ArR2,AQP2,P3': 13.64571, 'ArR1-ArR2,AQP2,P4': 13.437176} +INFO - Frame 10 +INFO - < Timestep 10 with unit cell dimensions [115.69314 115.69314 225.31128 90. 90. 90. ] > +INFO - +Function runForOneFrame +INFO - The first input parameter is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The second input parameter is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The third input parameter is +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The input universe is +INFO - The selected pattern is : (resname HSD or resname LEU or resname ALA or resname THR) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 + 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 + 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 + 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 + 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 + 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 + 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 + 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 + 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 + 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 + 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 + 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 + 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 + 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 53 55 56 + 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 109 114 117 + 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 180 181 187 + 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 240 251 252 + 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 39 41 45 + 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 91 97 101 + 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 159 161 162 + 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 211 215 217 + 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 269 270 22 + 24 30 32 38 39 41 45 46 47 48 50 53 55 56 60 66 72 73 + 76 78 86 90 91 97 101 103 106 107 108 109 114 117 123 126 128 134 + 137 146 150 154 159 161 162 165 170 173 176 180 181 187 191 195 196 198 + 203 208 209 210 211 215 217 222 227 228 236 240 251 252 253 254 255 256 + 258 262 264 266 269 270 22 24 30 32 38 39 41 45 46 47 48 50 + 53 55 56 60 66 72 73 76 78 86 90 91 97 101 103 106 107 108 + 109 114 117 123 126 128 134 137 146 150 154 159 161 162 165 170 173 176 + 180 181 187 191 195 196 198 203 208 209 210 211 215 217 222 227 228 236 + 240 251 252 253 254 255 256 258 262 264 266 269 270 22 24 30 32 38 + 39 41 45 46 47 48 50 53 55 56 60 66 72 73 76 78 86 90 + 91 97 101 103 106 107 108 109 114 117 123 126 128 134 137 146 150 154 + 159 161 162 165 170 173 176 180 181 187 191 195 196 198 203 208 209 210 + 211 215 217 222 227 228 236 240 251 252 253 254 255 256 258 262 264 266 + 269 270] +INFO - The list containing all the residue names associated with the pattern is : ['ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' + 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' + 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' + 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' + 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' + 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' + 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' + 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' + 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' + 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' + 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' + 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' + 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' + 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' + 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' + 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' + 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' + 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' + 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' + 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' + 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' + 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' + 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' + 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' + 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' + 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' + 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' + 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' + 'ALA' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' + 'LEU' 'ALA' 'ALA' 'LEU' 'THR' 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' + 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' + 'THR' 'ALA' 'ALA' 'THR' 'LEU' 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' + 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' + 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' + 'LEU' 'ALA' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'LEU' 'LEU' + 'LEU' 'THR' 'ALA' 'THR' 'HSD' 'ALA' 'LEU' 'LEU' 'ALA' 'ALA' 'LEU' 'THR' + 'ALA' 'HSD' 'ALA' 'THR' 'LEU' 'LEU' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'LEU' + 'ALA' 'LEU' 'ALA' 'LEU' 'ALA' 'ALA' 'THR' 'THR' 'ALA' 'ALA' 'THR' 'LEU' + 'THR' 'ALA' 'THR' 'ALA' 'HSD' 'LEU' 'ALA' 'LEU' 'ALA' 'HSD' 'LEU' 'ALA' + 'THR' 'THR' 'THR' 'ALA' 'ALA' 'ALA' 'ALA' 'HSD' 'ALA' 'LEU' 'ALA' 'ALA' + 'ALA' 'ALA' 'HSD' 'LEU' 'ALA' 'ALA' 'ALA' 'LEU'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, 270] +INFO - The length of the protomer 1 is 79 residues +INFO - The length of the protomer 2 is 79 residues +INFO - The length of the protomer 3 is 79 residues +INFO - The length of the protomer 4 is 79 residues +INFO - The length of the protomer 5 is 79 residues +INFO - The length of the protomer 6 is 79 residues +INFO - The length of the protomer 7 is 79 residues +INFO - The length of the protomer 8 is 79 residues +INFO - +Function create_config_file +INFO - The input list is [79, 79, 79, 79, 79, 79, 79, 79] +INFO - AQP1,P1 starts at index 0 and finish at index 78 +INFO - AQP1,P2 starts at index 78 and finish at index 157 +INFO - AQP1,P3 starts at index 157 and finish at index 236 +INFO - AQP1,P4 starts at index 236 and finish at index 315 +INFO - AQP2,P1 starts at index 315 and finish at index 394 +INFO - AQP2,P2 starts at index 394 and finish at index 473 +INFO - AQP2,P3 starts at index 473 and finish at index 552 +INFO - AQP2,P4 starts at index 552 and finish at index 631 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, 53, + 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, 101, + 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, 146, + 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, 191, + 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, 228, + 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, 269, + 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, 50, + 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, 97, + 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, 137, + 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, 187, + 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, 227, + 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, 266, + 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, 48, + 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, 91, + 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, 134, + 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, 181, + 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, 222, + 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, 264, + 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, 47, + 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, 90, + 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, 128, + 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, 180, + 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, 217, + 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, 262, + 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, 46, + 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, 86, + 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, 126, + 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, 176, + 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, 215, + 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, 258, + 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, 45, + 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, 78, + 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, 123, + 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, 173, + 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, 211, + 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, 256, + 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, 41, + 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, 76, + 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, 117, + 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, 170, + 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, 210, + 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, 255, + 256, 258, 262, 264, 266, 269, 270, 22, 24, 30, 32, 38, 39, + 41, 45, 46, 47, 48, 50, 53, 55, 56, 60, 66, 72, 73, + 76, 78, 86, 90, 91, 97, 101, 103, 106, 107, 108, 109, 114, + 117, 123, 126, 128, 134, 137, 146, 150, 154, 159, 161, 162, 165, + 170, 173, 176, 180, 181, 187, 191, 195, 196, 198, 203, 208, 209, + 210, 211, 215, 217, 222, 227, 228, 236, 240, 251, 252, 253, 254, + 255, 256, 258, 262, 264, 266, 269, 270]), array(['ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', + 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', + 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', + 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', + 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', + 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', + 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', + 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', + 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', + 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', + 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', + 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', + 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', + 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', + 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', + 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', + 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', + 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', + 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', + 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', + 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', + 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', + 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', + 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', + 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', + 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', + 'ALA', 'ALA', 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', + 'LEU', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', + 'LEU', 'THR', 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', + 'ALA', 'HSD', 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', + 'ALA', 'ALA', 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'LEU', 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', + 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'THR', 'ALA', 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', + 'LEU', 'THR', 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', + 'ALA', 'LEU', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', + 'ALA', 'THR', 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', + 'LEU', 'ALA', 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', + 'HSD', 'ALA', 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', + 'ALA', 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'LEU', 'LEU', 'ALA', + 'LEU', 'ALA', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'THR', 'ALA', + 'THR', 'HSD', 'ALA', 'LEU', 'LEU', 'ALA', 'ALA', 'LEU', 'THR', + 'ALA', 'HSD', 'ALA', 'THR', 'LEU', 'LEU', 'LEU', 'ALA', 'LEU', + 'ALA', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'LEU', 'ALA', 'ALA', + 'THR', 'THR', 'ALA', 'ALA', 'THR', 'LEU', 'THR', 'ALA', 'THR', + 'ALA', 'HSD', 'LEU', 'ALA', 'LEU', 'ALA', 'HSD', 'LEU', 'ALA', + 'THR', 'THR', 'THR', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'ALA', + 'LEU', 'ALA', 'ALA', 'ALA', 'ALA', 'HSD', 'LEU', 'ALA', 'ALA', + 'ALA', 'LEU'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['HSD', 'LEU', 'ALA', 'THR'] +INFO - The fourth input argument is ArR1 +INFO - The fourth input argument is +INFO - The pattern re.compile('HSDLEUALATHR') is searched in ALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [56] +INFO - The final index list is [56] +INFO - The key of dictionary is AQP1,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P1 +INFO - The value associated at the key AQP1,P1,HSD,208 is ['HSD', 208, array([73.21001 , 52.500004, 64.16 ], dtype=float32), 'ArR1,AQP1,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [135] +INFO - The final index list is [135] +INFO - The key of dictionary is AQP1,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P2 +INFO - The value associated at the key AQP1,P2,HSD,208 is ['HSD', 208, array([46.82 , 62.170006, 64.100006], dtype=float32), 'ArR1,AQP1,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [214] +INFO - The final index list is [214] +INFO - The key of dictionary is AQP1,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P3 +INFO - The value associated at the key AQP1,P3,HSD,208 is ['HSD', 208, array([55.5 , 44.760002, 63.980003], dtype=float32), 'ArR1,AQP1,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [293] +INFO - The final index list is [293] +INFO - The key of dictionary is AQP1,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP1,P4 +INFO - The value associated at the key AQP1,P4,HSD,208 is ['HSD', 208, array([64.880005, 70.920006, 63.47 ], dtype=float32), 'ArR1,AQP1,P4'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [372] +INFO - The final index list is [372] +INFO - The key of dictionary is AQP2,P1,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P1 +INFO - The value associated at the key AQP2,P1,HSD,208 is ['HSD', 208, array([ 70.04 , 53.030006, 176.85 ], dtype=float32), 'ArR1,AQP2,P1'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [451] +INFO - The final index list is [451] +INFO - The key of dictionary is AQP2,P2,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P2 +INFO - The value associated at the key AQP2,P2,HSD,208 is ['HSD', 208, array([ 43.86 , 62.620003, 176.85 ], dtype=float32), 'ArR1,AQP2,P2'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [530] +INFO - The final index list is [530] +INFO - The key of dictionary is AQP2,P3,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P3 +INFO - The value associated at the key AQP2,P3,HSD,208 is ['HSD', 208, array([ 52.3 , 44.32 , 175.76001], dtype=float32), 'ArR1,AQP2,P3'] +INFO - The pattern re.compile('HSDLEUALATHR') is searched in LEUALALEULEULEUALALEUALAALATHRLEULEULEUTHRALATHRHSDALALEULEUALAALALEUTHRALAHSDALATHRLEULEULEUALALEUALAALALEUALALEUALALEUALAALATHRTHRALAALATHRLEUTHRALATHRALAHSDLEUALALEUALAHSDLEUALATHRTHRTHRALAALAALAALAHSDALALEUALAALAALAALAHSDLEUALAALAALA +INFO - The temporary index list is [609] +INFO - The final index list is [609] +INFO - The key of dictionary is AQP2,P4,HSD,208 +INFO - The selected residue is : (resid 208) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR1,AQP2,P4 +INFO - The value associated at the key AQP2,P4,HSD,208 is ['HSD', 208, array([ 62.000004, 71.03 , 176.60002 ], dtype=float32), 'ArR1,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,HSD,208': ['HSD', 208, array([73.21001 , 52.500004, 64.16 ], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([46.82 , 62.170006, 64.100006], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([55.5 , 44.760002, 63.980003], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([64.880005, 70.920006, 63.47 ], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 70.04 , 53.030006, 176.85 ], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 43.86 , 62.620003, 176.85 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.3 , 44.32 , 175.76001], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.000004, 71.03 , 176.60002 ], dtype=float32), 'ArR1,AQP2,P4']} +INFO - +Function search_amino_acids_pattern +INFO - The input list is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The input universe is +INFO - The selected pattern is : (resname ARG or resname SER or resname PHE or resname GLY) and name CA +INFO - The list containing all the residue numbers associated with the pattern is : [ 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 92 + 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 156 + 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 224 + 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 49 + 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 116 + 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 185 + 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 265 + 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 + 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 + 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 + 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 81 84 + 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 148 149 + 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 218 223 + 224 225 226 243 246 248 250 263 265 271 272 25 28 34 35 36 37 43 + 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 113 + 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 179 + 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 263 + 265 271 272 25 28 34 35 36 37 43 49 59 68 69 71 74 79 80 + 81 84 92 94 95 96 104 105 110 113 116 119 127 131 133 138 145 147 + 148 149 156 158 160 164 169 171 178 179 185 186 188 190 201 202 205 216 + 218 223 224 225 226 243 246 248 250 263 265 271 25 28 34 35 36 37 + 43 49 59 68 69 71 74 79 80 81 84 92 94 95 96 104 105 110 + 113 116 119 127 131 133 138 145 147 148 149 156 158 160 164 169 171 178 + 179 185 186 188 190 201 202 205 216 218 223 224 225 226 243 246 248 250 + 263 265] +INFO - The list containing all the residue names associated with the pattern is : ['PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' + 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' + 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' + 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' + 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' + 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' + 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' + 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' + 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'PHE' + 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' + 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' + 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' + 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' + 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' + 'GLY' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' + 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' + 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' + 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' + 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' + 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' + 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' + 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' + 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' + 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' + 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' 'SER' 'PHE' 'GLY' 'SER' + 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'GLY' + 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' 'SER' 'ARG' 'GLY' + 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' 'SER' 'GLY' 'GLY' + 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' 'PHE' 'PHE' 'GLY' + 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' 'ARG' 'GLY' 'GLY' + 'PHE' 'GLY' 'SER' 'PHE' 'PHE' 'ARG' 'PHE' 'PHE' 'GLY' 'GLY' 'GLY' 'GLY' + 'GLY' 'PHE' 'GLY' 'GLY' 'PHE' 'GLY' 'SER' 'GLY' 'GLY' 'PHE' 'GLY' 'ARG' + 'SER' 'ARG' 'GLY' 'GLY' 'GLY' 'GLY' 'PHE' 'SER' 'GLY' 'GLY' 'GLY' 'GLY' + 'SER' 'GLY' 'GLY' 'GLY' 'PHE' 'PHE' 'SER' 'ARG' 'SER' 'ARG' 'SER' 'GLY' + 'PHE' 'PHE' 'GLY' 'GLY' 'ARG' 'SER' 'PHE' 'GLY' 'PHE' 'GLY' 'PHE' 'GLY' + 'ARG' 'GLY'] +INFO - The list containing the lists of numbers and names of residues associated with the pattern is : [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - +Function calculate_length_proto +INFO - The input list is [25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265] +INFO - The length of the protomer 1 is 64 residues +INFO - The length of the protomer 2 is 64 residues +INFO - The length of the protomer 3 is 63 residues +INFO - The length of the protomer 4 is 62 residues +INFO - The length of the protomer 5 is 64 residues +INFO - The length of the protomer 6 is 64 residues +INFO - The length of the protomer 7 is 63 residues +INFO - The length of the protomer 8 is 62 residues +INFO - +Function create_config_file +INFO - The input list is [64, 64, 63, 62, 64, 64, 63, 62] +INFO - AQP1,P1 starts at index 0 and finish at index 63 +INFO - AQP1,P2 starts at index 63 and finish at index 127 +INFO - AQP1,P3 starts at index 127 and finish at index 190 +INFO - AQP1,P4 starts at index 190 and finish at index 252 +INFO - AQP2,P1 starts at index 252 and finish at index 316 +INFO - AQP2,P2 starts at index 316 and finish at index 380 +INFO - AQP2,P3 starts at index 380 and finish at index 443 +INFO - AQP2,P4 starts at index 443 and finish at index 505 +INFO - The sections of the settings object are : ['AQP1,P1', 'AQP1,P2', 'AQP1,P3', 'AQP1,P4', 'AQP2,P1', 'AQP2,P2', 'AQP2,P3', 'AQP2,P4'] +INFO - The keys for each section of the settings object are: ['start', 'end'] +INFO - +Function search_pattern +INFO - The first input argument is [array([ 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, + 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, + 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, + 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, + 223, 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, + 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, + 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, + 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, + 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, + 224, 225, 226, 243, 246, 248, 250, 263, 265, 271, 272, 25, 28, + 34, 35, 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, + 81, 84, 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, + 131, 133, 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, + 178, 179, 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, + 225, 226, 243, 246, 248, 250, 263, 265, 271, 25, 28, 34, 35, + 36, 37, 43, 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, + 92, 94, 95, 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, + 138, 145, 147, 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, + 185, 186, 188, 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, + 243, 246, 248, 250, 263, 265, 25, 28, 34, 35, 36, 37, 43, + 49, 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, + 96, 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, + 148, 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, + 190, 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, + 250, 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, + 59, 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, + 104, 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, + 149, 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, + 201, 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, + 263, 265, 271, 272, 25, 28, 34, 35, 36, 37, 43, 49, 59, + 68, 69, 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, + 105, 110, 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, + 156, 158, 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, + 202, 205, 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, + 265, 271, 25, 28, 34, 35, 36, 37, 43, 49, 59, 68, 69, + 71, 74, 79, 80, 81, 84, 92, 94, 95, 96, 104, 105, 110, + 113, 116, 119, 127, 131, 133, 138, 145, 147, 148, 149, 156, 158, + 160, 164, 169, 171, 178, 179, 185, 186, 188, 190, 201, 202, 205, + 216, 218, 223, 224, 225, 226, 243, 246, 248, 250, 263, 265]), array(['PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', 'GLY', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', 'GLY', + 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', 'GLY', + 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', 'GLY', + 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', 'SER', + 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', 'SER', + 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', 'GLY', + 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', 'PHE', + 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', 'PHE', + 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', 'ARG', + 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', 'GLY', + 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', 'ARG', + 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', 'ARG', + 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', 'GLY', + 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', 'PHE', + 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', 'GLY', + 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', 'SER', + 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', 'GLY', + 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', 'SER', + 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', 'GLY', + 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', 'ARG', + 'GLY', 'GLY', 'SER', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY', 'GLY', 'PHE', 'GLY', 'SER', 'PHE', 'PHE', 'ARG', + 'PHE', 'PHE', 'GLY', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'GLY', + 'GLY', 'PHE', 'GLY', 'SER', 'GLY', 'GLY', 'PHE', 'GLY', 'ARG', + 'SER', 'ARG', 'GLY', 'GLY', 'GLY', 'GLY', 'PHE', 'SER', 'GLY', + 'GLY', 'GLY', 'GLY', 'SER', 'GLY', 'GLY', 'GLY', 'PHE', 'PHE', + 'SER', 'ARG', 'SER', 'ARG', 'SER', 'GLY', 'PHE', 'PHE', 'GLY', + 'GLY', 'ARG', 'SER', 'PHE', 'GLY', 'PHE', 'GLY', 'PHE', 'GLY', + 'ARG', 'GLY'], dtype=object)] +INFO - The second input argument is a configParser object +INFO - The third input argument is ['ARG', 'SER', 'PHE', 'GLY'] +INFO - The fourth input argument is ArR2 +INFO - The fourth input argument is +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in PHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [52] +INFO - The final index list is [52] +INFO - The key of dictionary is AQP1,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P1 +INFO - The value associated at the key AQP1,P1,ARG,223 is ['ARG', 223, array([83.42, 60.77, 61.61], dtype=float32), 'ArR2,AQP1,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [116] +INFO - The final index list is [116] +INFO - The key of dictionary is AQP1,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P2 +INFO - The value associated at the key AQP1,P2,ARG,223 is ['ARG', 223, array([36.81 , 54.440002, 62.340004], dtype=float32), 'ArR2,AQP1,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [180] +INFO - The final index list is [180] +INFO - The key of dictionary is AQP1,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P3 +INFO - The value associated at the key AQP1,P3,ARG,223 is ['ARG', 223, array([63.4 , 34.670002, 62.29 ], dtype=float32), 'ArR2,AQP1,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [243] +INFO - The final index list is [243] +INFO - The key of dictionary is AQP1,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP1,P4 +INFO - The value associated at the key AQP1,P4,ARG,223 is ['ARG', 223, array([57.010002, 81.42 , 60.9 ], dtype=float32), 'ArR2,AQP1,P4'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [305] +INFO - The final index list is [305] +INFO - The key of dictionary is AQP2,P1,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P1 +INFO - The value associated at the key AQP2,P1,ARG,223 is ['ARG', 223, array([ 80.3 , 61.530003, 174.15001 ], dtype=float32), 'ArR2,AQP2,P1'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLYGLY +INFO - The temporary index list is [369] +INFO - The final index list is [369] +INFO - The key of dictionary is AQP2,P2,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P2 +INFO - The value associated at the key AQP2,P2,ARG,223 is ['ARG', 223, array([ 34.280003, 54.880005, 174.26001 ], dtype=float32), 'ArR2,AQP2,P2'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in SERPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARGGLY +INFO - The temporary index list is [433] +INFO - The final index list is [433] +INFO - The key of dictionary is AQP2,P3,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P3 +INFO - The value associated at the key AQP2,P3,ARG,223 is ['ARG', 223, array([ 60.930004, 34.370003, 174.19 ], dtype=float32), 'ArR2,AQP2,P3'] +INFO - The pattern re.compile('ARGSERPHEGLY') is searched in GLYPHEGLYSERPHEPHEARGPHEPHEGLYGLYGLYGLYGLYPHEGLYGLYPHEGLYSERGLYGLYPHEGLYARGSERARGGLYGLYGLYGLYPHESERGLYGLYGLYGLYSERGLYGLYGLYPHEPHESERARGSERARGSERGLYPHEPHEGLYGLYARGSERPHEGLYPHEGLYPHEGLYARG +INFO - The temporary index list is [496] +INFO - The final index list is [496] +INFO - The key of dictionary is AQP2,P4,ARG,223 +INFO - The selected residue is : (resid 223) and name CA +INFO - The AtomGroup is , , , , , , , ]> +INFO - The key of next dictionary is ArR2,AQP2,P4 +INFO - The value associated at the key AQP2,P4,ARG,223 is ['ARG', 223, array([ 53.880005, 81.55 , 174.31001 ], dtype=float32), 'ArR2,AQP2,P4'] +INFO - The dictionary contains{'AQP1,P1,ARG,223': ['ARG', 223, array([83.42, 60.77, 61.61], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([36.81 , 54.440002, 62.340004], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([63.4 , 34.670002, 62.29 ], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([57.010002, 81.42 , 60.9 ], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 80.3 , 61.530003, 174.15001 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 34.280003, 54.880005, 174.26001 ], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 60.930004, 34.370003, 174.19 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 53.880005, 81.55 , 174.31001 ], dtype=float32), 'ArR2,AQP2,P4']} +INFO - +Function search_resid_positions +INFO - The input dictionary is {'AQP1,P1,HSD,208': ['HSD', 208, array([73.21001 , 52.500004, 64.16 ], dtype=float32), 'ArR1,AQP1,P1'], 'AQP1,P2,HSD,208': ['HSD', 208, array([46.82 , 62.170006, 64.100006], dtype=float32), 'ArR1,AQP1,P2'], 'AQP1,P3,HSD,208': ['HSD', 208, array([55.5 , 44.760002, 63.980003], dtype=float32), 'ArR1,AQP1,P3'], 'AQP1,P4,HSD,208': ['HSD', 208, array([64.880005, 70.920006, 63.47 ], dtype=float32), 'ArR1,AQP1,P4'], 'AQP2,P1,HSD,208': ['HSD', 208, array([ 70.04 , 53.030006, 176.85 ], dtype=float32), 'ArR1,AQP2,P1'], 'AQP2,P2,HSD,208': ['HSD', 208, array([ 43.86 , 62.620003, 176.85 ], dtype=float32), 'ArR1,AQP2,P2'], 'AQP2,P3,HSD,208': ['HSD', 208, array([ 52.3 , 44.32 , 175.76001], dtype=float32), 'ArR1,AQP2,P3'], 'AQP2,P4,HSD,208': ['HSD', 208, array([ 62.000004, 71.03 , 176.60002 ], dtype=float32), 'ArR1,AQP2,P4'], 'AQP1,P1,ARG,223': ['ARG', 223, array([83.42, 60.77, 61.61], dtype=float32), 'ArR2,AQP1,P1'], 'AQP1,P2,ARG,223': ['ARG', 223, array([36.81 , 54.440002, 62.340004], dtype=float32), 'ArR2,AQP1,P2'], 'AQP1,P3,ARG,223': ['ARG', 223, array([63.4 , 34.670002, 62.29 ], dtype=float32), 'ArR2,AQP1,P3'], 'AQP1,P4,ARG,223': ['ARG', 223, array([57.010002, 81.42 , 60.9 ], dtype=float32), 'ArR2,AQP1,P4'], 'AQP2,P1,ARG,223': ['ARG', 223, array([ 80.3 , 61.530003, 174.15001 ], dtype=float32), 'ArR2,AQP2,P1'], 'AQP2,P2,ARG,223': ['ARG', 223, array([ 34.280003, 54.880005, 174.26001 ], dtype=float32), 'ArR2,AQP2,P2'], 'AQP2,P3,ARG,223': ['ARG', 223, array([ 60.930004, 34.370003, 174.19 ], dtype=float32), 'ArR2,AQP2,P3'], 'AQP2,P4,ARG,223': ['ARG', 223, array([ 53.880005, 81.55 , 174.31001 ], dtype=float32), 'ArR2,AQP2,P4']} +INFO - The input universe is +INFO - The dictionary contains {'ArR1,AQP1,P1': array([73.21001 , 52.500004, 64.16 ], dtype=float32), 'ArR2,AQP1,P1': array([83.42, 60.77, 61.61], dtype=float32), 'ArR1,AQP1,P2': array([46.82 , 62.170006, 64.100006], dtype=float32), 'ArR2,AQP1,P2': array([36.81 , 54.440002, 62.340004], dtype=float32), 'ArR1,AQP1,P3': array([55.5 , 44.760002, 63.980003], dtype=float32), 'ArR2,AQP1,P3': array([63.4 , 34.670002, 62.29 ], dtype=float32), 'ArR1,AQP1,P4': array([64.880005, 70.920006, 63.47 ], dtype=float32), 'ArR2,AQP1,P4': array([57.010002, 81.42 , 60.9 ], dtype=float32), 'ArR1,AQP2,P1': array([ 70.04 , 53.030006, 176.85 ], dtype=float32), 'ArR2,AQP2,P1': array([ 80.3 , 61.530003, 174.15001 ], dtype=float32), 'ArR1,AQP2,P2': array([ 43.86 , 62.620003, 176.85 ], dtype=float32), 'ArR2,AQP2,P2': array([ 34.280003, 54.880005, 174.26001 ], dtype=float32), 'ArR1,AQP2,P3': array([ 52.3 , 44.32 , 175.76001], dtype=float32), 'ArR2,AQP2,P3': array([ 60.930004, 34.370003, 174.19 ], dtype=float32), 'ArR1,AQP2,P4': array([ 62.000004, 71.03 , 176.60002 ], dtype=float32), 'ArR2,AQP2,P4': array([ 53.880005, 81.55 , 174.31001 ], dtype=float32)} +INFO - +Function calculate_euclidean_distance +INFO - The input dictionary is {'ArR1,AQP1,P1': array([73.21001 , 52.500004, 64.16 ], dtype=float32), 'ArR2,AQP1,P1': array([83.42, 60.77, 61.61], dtype=float32), 'ArR1,AQP1,P2': array([46.82 , 62.170006, 64.100006], dtype=float32), 'ArR2,AQP1,P2': array([36.81 , 54.440002, 62.340004], dtype=float32), 'ArR1,AQP1,P3': array([55.5 , 44.760002, 63.980003], dtype=float32), 'ArR2,AQP1,P3': array([63.4 , 34.670002, 62.29 ], dtype=float32), 'ArR1,AQP1,P4': array([64.880005, 70.920006, 63.47 ], dtype=float32), 'ArR2,AQP1,P4': array([57.010002, 81.42 , 60.9 ], dtype=float32), 'ArR1,AQP2,P1': array([ 70.04 , 53.030006, 176.85 ], dtype=float32), 'ArR2,AQP2,P1': array([ 80.3 , 61.530003, 174.15001 ], dtype=float32), 'ArR1,AQP2,P2': array([ 43.86 , 62.620003, 176.85 ], dtype=float32), 'ArR2,AQP2,P2': array([ 34.280003, 54.880005, 174.26001 ], dtype=float32), 'ArR1,AQP2,P3': array([ 52.3 , 44.32 , 175.76001], dtype=float32), 'ArR2,AQP2,P3': array([ 60.930004, 34.370003, 174.19 ], dtype=float32), 'ArR1,AQP2,P4': array([ 62.000004, 71.03 , 176.60002 ], dtype=float32), 'ArR2,AQP2,P4': array([ 53.880005, 81.55 , 174.31001 ], dtype=float32)} +INFO - The distance will be calculated betweenArR-ArR +INFO - Key ArR1 : ArR1,AQP1,P1 value : [73.21001 52.500004 64.16 ] +INFO - Key ArR2 : ArR2,AQP1,P1 value : [83.42 60.77 61.61] +INFO - The value associated at the key ArR1-ArR2,AQP1,P1 is 13.384293 +INFO - Key ArR1 : ArR1,AQP1,P2 value : [46.82 62.170006 64.100006] +INFO - Key ArR2 : ArR2,AQP1,P2 value : [36.81 54.440002 62.340004] +INFO - The value associated at the key ArR1-ArR2,AQP1,P2 is 12.769128 +INFO - Key ArR1 : ArR1,AQP1,P3 value : [55.5 44.760002 63.980003] +INFO - Key ArR2 : ArR2,AQP1,P3 value : [63.4 34.670002 62.29 ] +INFO - The value associated at the key ArR1-ArR2,AQP1,P3 is 12.92572 +INFO - Key ArR1 : ArR1,AQP1,P4 value : [64.880005 70.920006 63.47 ] +INFO - Key ArR2 : ArR2,AQP1,P4 value : [57.010002 81.42 60.9 ] +INFO - The value associated at the key ArR1-ArR2,AQP1,P4 is 13.371301 +INFO - Key ArR1 : ArR1,AQP2,P1 value : [ 70.04 53.030006 176.85 ] +INFO - Key ArR2 : ArR2,AQP2,P1 value : [ 80.3 61.530003 174.15001 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P1 is 13.594395 +INFO - Key ArR1 : ArR1,AQP2,P2 value : [ 43.86 62.620003 176.85 ] +INFO - Key ArR2 : ArR2,AQP2,P2 value : [ 34.280003 54.880005 174.26001 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P2 is 12.585389 +INFO - Key ArR1 : ArR1,AQP2,P3 value : [ 52.3 44.32 175.76001] +INFO - Key ArR2 : ArR2,AQP2,P3 value : [ 60.930004 34.370003 174.19 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P3 is 13.264401 +INFO - Key ArR1 : ArR1,AQP2,P4 value : [ 62.000004 71.03 176.60002 ] +INFO - Key ArR2 : ArR2,AQP2,P4 value : [ 53.880005 81.55 174.31001 ] +INFO - The value associated at the key ArR1-ArR2,AQP2,P4 is 13.48514 +INFO - The dictionary contains {'ArR1-ArR2,AQP1,P1': 13.384293, 'ArR1-ArR2,AQP1,P2': 12.769128, 'ArR1-ArR2,AQP1,P3': 12.92572, 'ArR1-ArR2,AQP1,P4': 13.371301, 'ArR1-ArR2,AQP2,P1': 13.594395, 'ArR1-ArR2,AQP2,P2': 12.585389, 'ArR1-ArR2,AQP2,P3': 13.264401, 'ArR1-ArR2,AQP2,P4': 13.48514} diff -r 000000000000 -r e227d80e53be test-data/pair_dist_arr.tabular --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/pair_dist_arr.tabular Wed May 25 07:17:24 2022 +0000 @@ -0,0 +1,14 @@ +Time (ps) AQP1,P1,HLAT-RSFG (Angstroms) AQP1,P2,HLAT-RSFG (Angstroms) AQP1,P3,HLAT-RSFG (Angstroms) AQP1,P4,HLAT-RSFG (Angstroms) AQP2,P1,HLAT-RSFG (Angstroms) AQP2,P2,HLAT-RSFG (Angstroms) AQP2,P3,HLAT-RSFG (Angstroms) AQP2,P4,HLAT-RSFG (Angstroms) +Mean 13.596 12.936 13.178 13.549 13.213 13.164 13.342 13.419 +Std 0.19 0.243 0.419 0.26 0.418 0.317 0.259 0.237 +0.0 13.592798233032227 13.11292552947998 12.862468719482422 13.96076488494873 13.549939155578613 13.350756645202637 12.975724220275879 13.52564811706543 +10.0 13.659698486328125 12.690077781677246 13.071565628051758 13.814165115356445 13.057756423950195 13.409703254699707 12.99246883392334 13.426648139953613 +20.0 13.638374328613281 12.970786094665527 14.196215629577637 13.619296073913574 13.64818000793457 12.67961597442627 13.23588752746582 13.252913475036621 +30.0 13.409908294677734 12.636972427368164 12.935920715332031 13.895562171936035 13.257441520690918 13.514164924621582 13.33935832977295 12.872748374938965 +40.0 13.700663566589355 13.30886459350586 13.064764022827148 13.626277923583984 13.06230640411377 13.431143760681152 13.589634895324707 13.487104415893555 +50.0 13.736593246459961 13.01927375793457 13.04196834564209 13.046476364135742 13.024452209472656 13.003536224365234 13.142778396606445 13.782355308532715 +60.0 13.618790626525879 13.018404006958008 12.811575889587402 13.301225662231445 12.109633445739746 12.846515655517578 13.861187934875488 13.744926452636719 +70.0 13.661763191223145 12.746076583862305 13.560006141662598 13.544204711914062 13.41203498840332 13.181901931762695 13.379557609558105 13.279899597167969 +80.0 13.943700790405273 13.358064651489258 12.832847595214844 13.416825294494629 13.551321029663086 13.333117485046387 13.339651107788086 13.309863090515137 +90.0 13.204079627990723 12.662531852722168 13.659078598022461 13.447236061096191 13.070229530334473 13.468667030334473 13.645709991455078 13.437175750732422 +100.0 13.384292602539062 12.76912784576416 12.92572021484375 13.37130069732666 13.59439468383789 12.585389137268066 13.26440143585205 13.485139846801758